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CC(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706476	0	32	0.0	-16.70	289.64	3.75	-12.95
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CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706484	0	29	0.0	-16.67	269.39	3.04	-13.63
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COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706486	0	26	0.0	-16.90	247.53	2.13	-14.77
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CN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706490	0	30	0.0	-20.46	269.45	1.54	-18.92
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CC(C)CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706492	0	36	0.0	-19.43	313.55	1.97	-17.46
CCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706493	0	33	0.0	-19.78	294.67	1.23	-18.55
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CCC(C)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706496	0	36	0.0	-19.71	314.43	2.24	-17.47
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CCOC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706504	0	35	0.0	-17.20	311.93	4.34	-12.86
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CN(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706535	1	31	0.0	-11.46	268.44	0.68	-10.78
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CC(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706540	0	32	0.0	-11.29	273.68	3.89	-7.40
CCN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706541	0	33	0.0	-20.40	291.26	2.55	-17.85
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NC(=O)NC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706580	0	31	0.0	-24.55	286.35	-1.06	-25.61
O=C1C2=CC=CC=C2S(=O)(=O)N1C1C=CCCC1	REAL250004706581	0	31	0.0	-11.70	263.60	4.25	-7.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CS1	REAL250004706582	0	30	0.0	-11.99	284.76	4.72	-7.27
CN1N=NN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706583	0	28	0.0	-19.63	258.52	0.99	-18.64
O=C1C2=CC=CC=C2S(=O)(=O)N1CC(O)CO	REAL250004706584	0	28	0.0	-17.06	254.61	-3.01	-20.07
CC(C)(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706585	0	35	0.0	-16.02	302.44	4.15	-11.87
CC(=O)OCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706586	0	35	0.0	-16.30	313.13	4.37	-11.93
CCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706587	0	28	0.0	-18.28	257.08	2.81	-15.47
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004706588	0	29	0.0	-16.15	270.26	4.27	-11.88
C[Si](C)(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706589	0	32	0.0	-11.67	278.45	6.54	-5.13
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCC1	REAL250004706590	0	36	0.0	-11.10	290.93	5.01	-6.09
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCO	REAL250004706591	0	30	0.0	-13.08	267.53	0.05	-13.03
CC1=NON=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706592	0	28	0.0	-17.52	260.32	1.50	-16.02
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCCO	REAL250004706593	0	31	0.0	-15.37	277.61	-0.51	-15.88
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CN=C1	REAL250004706594	0	32	0.0	-13.30	289.35	3.85	-9.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004706595	0	26	0.0	-14.55	247.99	2.44	-12.11
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004706596	0	29	0.0	-17.93	267.88	3.59	-14.34
CC(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706597	0	31	0.0	-17.72	277.93	3.43	-14.29
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004706598	0	34	0.0	-12.25	281.91	2.60	-9.65
COCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706599	0	33	0.0	-12.37	289.78	2.46	-9.91
O=C1C2=CC=CC=C2S(=O)(=O)N1CC(F)(F)C(F)F	REAL250004706600	0	26	0.0	-16.34	255.50	3.11	-13.23
COC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706601	0	32	0.0	-17.46	290.07	3.42	-14.04
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CS1	REAL250004706602	0	30	0.0	-11.99	284.76	4.72	-7.27
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCO1	REAL250004706603	0	34	0.0	-12.77	285.30	3.81	-8.96
COC(=O)C[C@@H](O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706604	0	33	0.0	-19.65	297.17	1.21	-18.44
CSCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706605	0	30	0.0	-13.39	279.35	3.84	-9.55
COCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706606	0	36	0.0	-13.24	311.28	3.24	-10.00
CC1=CN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706607	0	29	0.0	-16.97	270.43	0.42	-16.55
CN1N=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706608	0	29	0.0	-15.78	264.07	3.09	-12.69
C=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(=O)OCC	REAL250004706609	0	33	0.0	-15.05	298.13	4.82	-10.23
CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)COC1	REAL250004706610	0	31	0.0	-11.99	263.36	2.19	-9.80
CC(C)(C)C(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706611	0	37	0.0	-13.17	315.18	4.33	-8.84
CCSCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706612	0	30	0.0	-11.57	279.31	3.94	-7.63
CCC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706613	0	31	0.0	-13.94	278.12	3.32	-10.62
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOC1	REAL250004706614	0	31	0.0	-12.67	262.36	2.14	-10.53
CC(C)OCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706615	0	36	0.0	-13.27	310.41	3.39	-9.88
CC(C)OC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706616	0	35	0.0	-13.20	310.68	4.23	-8.97
C=CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706617	0	30	0.0	-11.68	268.92	3.95	-7.73
CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706618	0	32	0.0	-11.40	277.60	4.17	-7.23
CON(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706619	0	31	0.0	-17.64	283.38	1.44	-16.20
CC1=CSC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706620	0	29	0.0	-14.16	279.61	2.60	-11.56
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004706621	0	34	0.0	-12.25	281.91	2.60	-9.65
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004706622	0	33	0.0	-11.04	273.96	4.68	-6.36
CC(C)(C#N)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706623	0	33	0.0	-15.70	289.13	3.89	-11.81
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1OCCO1	REAL250004706624	0	29	0.0	-13.93	255.84	1.76	-12.17
COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706625	0	26	0.0	-16.90	247.53	2.13	-14.77
NS(=O)(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706626	0	28	0.0	-19.31	269.98	-3.18	-22.49
CCC1=CN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706627	0	32	0.0	-16.46	291.92	1.21	-15.25
O=C1C2=CC=CC=C2S(=O)(=O)N1CC(Cl)=CCl	REAL250004706628	0	24	0.0	-13.33	256.16	3.44	-9.89
N#CCSCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706629	0	31	0.0	-19.13	300.16	4.47	-14.66
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCCO	REAL250004706630	0	33	0.0	-14.13	289.03	0.83	-13.30
CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706631	0	29	0.0	-16.67	269.39	3.04	-13.63
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCCC1	REAL250004706632	0	35	0.0	-17.78	301.03	4.71	-13.07
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004706633	0	30	0.0	-11.23	260.97	3.91	-7.32
CCC(C)(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706634	0	38	0.0	-11.15	304.07	4.77	-6.38
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1CCCC1	REAL250004706635	0	39	0.0	-11.40	320.32	5.99	-5.41
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O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCCC1	REAL250004706637	0	39	0.0	-11.08	315.31	5.79	-5.29
CCOCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706638	0	33	0.0	-13.38	290.14	2.64	-10.74
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCC1	REAL250004706639	0	36	0.0	-11.20	299.38	5.23	-5.97
CN1C=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=N1	REAL250004706640	0	30	0.0	-14.94	275.84	2.67	-12.27
CN1C=NC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706641	0	30	0.0	-15.21	267.50	3.95	-11.26
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1OCCCO1	REAL250004706642	0	35	0.0	-14.73	300.34	2.41	-12.32
COCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706643	0	34	0.0	-14.71	299.85	1.87	-12.84
CC(C)(C#N)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706644	0	36	0.0	-14.46	310.63	4.69	-9.77
CC(C)(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706646	0	33	0.0	-12.04	283.00	0.63	-11.41
O=C1CCCC1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706647	0	35	0.0	-15.38	299.26	4.36	-11.02
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004706648	0	30	0.0	-14.93	275.50	2.85	-12.08
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1(CO)COC1	REAL250004706649	0	32	0.0	-14.32	274.62	-0.57	-14.89
CC(C)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706650	0	33	0.0	-13.08	286.50	3.32	-9.76
CC(C)(C#N)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706651	0	36	0.0	-14.46	310.63	4.69	-9.77
CCC(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706652	0	32	0.0	-11.19	267.49	3.78	-7.41
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCOC1	REAL250004706653	0	34	0.0	-13.07	282.04	2.65	-10.42
NC1=CC=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706654	0	30	0.0	-16.92	278.18	0.90	-16.02
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NN1C	REAL250004706655	0	33	0.0	-17.88	295.39	3.04	-14.84
COCCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706656	0	32	0.0	-17.96	290.76	1.88	-16.08
O=C1OCCC1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706657	0	33	0.0	-17.80	289.76	3.71	-14.09
CSCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706658	0	30	0.0	-13.39	279.35	3.84	-9.55
O=C1C2=CC=CC=C2S(=O)(=O)N1CC=CCl	REAL250004706659	0	24	0.0	-12.39	242.81	3.02	-9.37
CC(C)(C)OCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706660	0	39	0.0	-13.21	324.44	3.78	-9.43
N#CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004706661	0	28	0.0	-18.67	261.91	3.56	-15.11
CN1N=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706662	0	30	0.0	-14.13	267.47	2.39	-11.74
CC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004706663	0	29	0.0	-13.39	279.72	2.82	-10.57
COCC#CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706664	0	29	0.0	-15.69	274.35	2.39	-13.30
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O=C1N=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)NN1	REAL250004706665	1	27	0.0	-28.96	257.16	-1.63	-30.59
CC1=NC=CN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706666	0	33	0.0	-14.57	294.75	4.24	-10.33
CC1=[NH+]C=CN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706666	1	34	1.0	-35.35	298.18	4.71	-30.64
CN(C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004706667	0	34	0.0	-20.57	297.54	2.99	-17.58
COCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706668	0	34	0.0	-14.71	299.85	1.87	-12.84
CC1=CC=NC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706669	0	32	0.0	-16.52	281.67	3.94	-12.58
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004706670	0	26	0.0	-14.36	257.81	2.01	-12.35
CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N=C1	REAL250004706671	0	32	0.0	-14.36	289.43	3.68	-10.68
N#CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CC=N1	REAL250004706672	0	30	0.0	-15.82	288.90	3.39	-12.43
CCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706673	0	38	0.0	-11.41	320.60	5.73	-5.68
CN1C=NN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706674	0	29	0.0	-19.12	261.69	3.92	-15.20
CC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706675	0	31	0.0	-18.33	279.31	3.30	-15.03
CC(=O)NCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706676	0	33	0.0	-17.14	295.42	0.95	-16.19
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)N1CCCC1	REAL250004706677	0	34	0.0	-20.74	296.55	2.80	-17.94
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O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=CN=C1	REAL250004706679	0	30	0.0	-14.64	274.99	4.45	-10.19
COC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706680	0	32	0.0	-17.46	290.07	3.42	-14.04
CN(C)C(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706681	0	34	0.0	-16.62	299.84	2.60	-14.02
CCC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N1	REAL250004706682	0	32	0.0	-18.83	290.48	2.84	-15.99
CCC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NN1	REAL250004706682	1	32	0.0	-17.69	291.07	2.45	-15.24
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CC1=CC=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706684	0	32	0.0	-15.27	280.90	3.67	-11.60
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004706685	0	33	0.0	-11.04	273.96	4.68	-6.36
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004706686	0	28	0.0	-16.79	274.22	1.67	-15.12
O=C1C2=CC=CC=C2S(=O)(=O)N1CN1CCCCC1=O	REAL250004706687	0	34	0.0	-16.76	289.72	3.33	-13.43
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1=CC=CC=C1	REAL250004706688	0	31	0.0	-13.61	269.48	3.19	-10.42
CC(C)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706689	0	35	0.0	-16.30	310.99	4.50	-11.80
CC(C)(C)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706690	0	36	0.0	-12.86	300.53	3.70	-9.16
C=C(CC)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706691	0	30	0.0	-11.08	266.14	3.82	-7.26
CC1=CN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004706692	0	29	0.0	-14.17	279.73	2.80	-11.37
N#CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=C1	REAL250004706693	0	31	0.0	-13.63	293.89	5.26	-8.37
CC1=CC=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706694	0	31	0.0	-16.98	284.67	2.74	-14.24
CN1C=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N=N1	REAL250004706695	0	29	0.0	-19.08	269.83	1.37	-17.71
C=CCCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706696	0	32	0.0	-18.08	291.39	4.14	-13.94
CC(C)(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706697	0	30	0.0	-13.05	256.34	0.77	-12.28
CN1N=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)[N-]C1=O	REAL250004706698	0	29	-1.0	-55.47	276.62	-0.22	-55.69
CN1N=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)NC1=O	REAL250004706698	1	30	0.0	-20.16	280.05	0.93	-19.23
CCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706699	0	32	0.0	-13.21	290.43	3.53	-9.68
CC(C)(C)C(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706700	0	35	0.0	-16.01	303.00	4.34	-11.67
N#CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N=C1	REAL250004706701	0	30	0.0	-14.73	288.88	3.45	-11.28
C=CCCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706702	0	32	0.0	-18.08	291.39	4.14	-13.94
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004706703	0	34	0.0	-12.25	281.91	2.60	-9.65
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCOC1	REAL250004706704	0	33	0.0	-18.26	291.48	2.10	-16.16
CC1CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004706705	0	39	0.0	-11.02	304.76	5.40	-5.62
CC1CCCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004706706	0	39	0.0	-11.00	311.79	5.62	-5.38
CC(C)(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706707	0	33	0.0	-12.04	283.00	0.63	-11.41
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOC1	REAL250004706708	0	31	0.0	-12.67	262.36	2.14	-10.53
CCC=CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706709	0	33	0.0	-11.49	290.19	4.80	-6.69
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCCC1	REAL250004706710	0	39	0.0	-10.81	301.43	5.39	-5.42
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CCC(=O)NC1=O	REAL250004706711	0	30	0.0	-16.40	264.56	-0.22	-16.62
CCOC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCC	REAL250004706712	0	37	0.0	-15.16	311.20	3.66	-11.50
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCC1CC1	REAL250004706713	0	34	0.0	-13.23	297.89	4.16	-9.07
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004706714	0	29	0.0	-12.91	274.28	3.15	-9.76
CCC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706715	0	34	0.0	-18.33	299.62	4.12	-14.21
COC(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706716	0	30	0.0	-13.25	264.68	2.09	-11.16
CC[NH+](CC)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706717	0	38	1.0	-39.37	302.40	4.25	-35.12
CC1=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=NO1	REAL250004706718	0	29	0.0	-13.21	262.78	3.06	-10.15
CC(C)(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706719	0	33	0.0	-12.04	283.00	0.63	-11.41
CC[NH+](CC)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706720	0	38	1.0	-39.37	302.40	4.25	-35.12
CC[NH+](CC)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706721	0	41	1.0	-39.86	323.79	5.00	-34.86
CC(C)(C)C(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706722	0	35	0.0	-16.01	303.00	4.34	-11.67
CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706723	0	32	0.0	-11.40	277.60	4.17	-7.23
CC1=CC=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004706724	0	32	0.0	-15.36	289.48	3.71	-11.65
O=C1C2=CC=CC=C2S(=O)(=O)N1CC#CC1=CC=CC=C1	REAL250004706725	0	32	0.0	-15.78	300.70	6.37	-9.41
CN(C)C(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706726	0	36	0.0	-20.68	311.99	2.89	-17.79
CC(O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706727	0	33	0.0	-13.71	287.95	0.88	-12.83
NC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706728	0	31	0.0	-15.74	283.16	1.79	-13.95
N#CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706729	0	27	0.0	-18.03	255.46	3.12	-14.91
O=C1C2=CC=CC=C2S(=O)(=O)N1COCC(F)(F)F	REAL250004706730	0	27	0.0	-13.63	259.56	1.19	-12.44
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004706731	0	33	0.0	-11.04	273.96	4.68	-6.36
CC1=CN=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004706732	0	32	0.0	-13.65	289.32	3.73	-9.92
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCO1	REAL250004706733	0	34	0.0	-12.45	291.03	2.94	-9.51
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCO1	REAL250004706734	0	34	0.0	-12.45	291.03	2.94	-9.51
CC(C)(C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706735	0	38	0.0	-11.27	311.34	5.07	-6.20
N#CC1=CC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706736	0	31	0.0	-16.12	282.38	5.25	-10.87
COC(C)(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706737	0	36	0.0	-12.80	297.89	2.67	-10.13
COC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OC	REAL250004706738	0	31	0.0	-15.24	267.09	1.79	-13.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCC(F)F	REAL250004706739	0	30	0.0	-17.31	279.24	2.88	-14.43
CN1C=C(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)C=N1	REAL250004706740	0	33	0.0	-15.00	297.33	3.41	-11.59
COCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706741	0	30	0.0	-13.41	268.28	1.68	-11.73
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004706742	0	33	0.0	-11.04	273.96	4.68	-6.36
CC(C)(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706743	0	35	0.0	-11.14	289.84	4.27	-6.87
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CC1	REAL250004706744	0	30	0.0	-11.46	266.21	4.17	-7.29
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC[NH+]1CCCC1	REAL250004706745	0	39	1.0	-40.39	316.93	4.98	-35.41
CC[NH+](CC)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706746	0	41	1.0	-39.86	323.79	5.00	-34.86
CN1N=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706747	0	30	0.0	-14.13	267.47	2.39	-11.74
CC(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706748	0	31	0.0	-17.72	277.93	3.43	-14.29
CC1=CC=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706749	0	32	0.0	-15.27	280.90	3.67	-11.60
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1OCCO1	REAL250004706750	0	32	0.0	-14.33	282.16	1.51	-12.82
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CC1	REAL250004706751	0	30	0.0	-11.46	266.21	4.17	-7.29
C=C(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706752	0	30	0.0	-11.37	269.07	3.84	-7.53
CC(C)SCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706753	0	33	0.0	-11.43	297.59	4.57	-6.86
CC(C)(C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706754	0	38	0.0	-11.27	311.34	5.07	-6.20
O=C1NCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706755	0	29	0.0	-23.95	264.84	-0.93	-24.88
CC(C#N)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706756	0	31	0.0	-17.47	285.82	3.02	-14.45
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(F)F	REAL250004706757	0	25	0.0	-18.32	248.80	2.23	-16.09
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC(O)=C1	REAL250004706758	0	31	0.0	-14.15	284.06	2.01	-12.14
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CCOC1	REAL250004706759	0	28	0.0	-13.69	243.99	1.14	-12.55
CC1=NOC(C)=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706760	0	32	0.0	-13.69	280.19	3.79	-9.90
COC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706761	0	35	0.0	-16.39	302.58	2.25	-14.14
CC(C)(C)SCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706762	0	36	0.0	-11.47	314.18	5.05	-6.42
CN1N=CC=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706763	0	33	0.0	-14.14	294.79	3.18	-10.96
CN1C=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706764	0	30	0.0	-16.92	275.90	2.58	-14.34
CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCC1	REAL250004706765	0	33	0.0	-10.84	268.79	4.38	-6.46
NC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CC=N1	REAL250004706766	0	31	0.0	-13.96	283.08	1.84	-12.12
C=CCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706767	0	36	0.0	-11.68	311.91	5.51	-6.17
O=C(CC1CC1)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706768	0	32	0.0	-18.53	288.03	4.35	-14.18
CC(C)CC(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706769	0	38	0.0	-10.86	305.91	5.03	-5.83
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCC1	REAL250004706770	0	32	0.0	-17.79	283.90	4.10	-13.69
COC(=O)C1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004706771	0	33	0.0	-16.26	290.08	5.04	-11.22
NC1=CC=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706772	0	30	0.0	-16.92	278.18	0.90	-16.02
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOC1CCCC1	REAL250004706773	0	37	0.0	-13.11	311.17	4.64	-8.47
O=C1C2=CC=CC=C2S(=O)(=O)N1CN1C=CC=N1	REAL250004706775	0	27	0.0	-16.47	254.18	2.71	-13.76
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=NC=C1	REAL250004706776	0	32	0.0	-13.30	289.40	3.86	-9.44
CC1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCO1	REAL250004706777	0	37	0.0	-12.24	303.27	3.37	-8.87
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004706778	0	29	0.0	-13.20	274.40	3.12	-10.08
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC(F)(F)F	REAL250004706779	0	26	0.0	-11.28	252.74	2.99	-8.29
CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706780	0	30	0.0	-13.14	266.23	2.58	-10.56
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004706782	0	29	0.0	-13.20	274.40	3.12	-10.08
COC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCCC1	REAL250004706784	0	37	0.0	-12.10	290.99	4.34	-7.76
COCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706785	0	29	0.0	-21.40	269.80	2.17	-19.23
CC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706786	0	28	0.0	-16.13	264.59	0.49	-15.64
CCCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706787	0	41	0.0	-11.46	342.10	6.51	-4.95
COCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706788	0	34	0.0	-14.71	299.85	1.87	-12.84
CC1=NC(C)=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706789	0	32	0.0	-16.28	286.37	1.10	-15.18
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706790	0	28	0.0	-18.65	265.12	-2.19	-20.84
CC1(C(=O)CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004706791	0	32	0.0	-17.46	285.59	3.96	-13.50
CCN1N=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706792	0	32	0.0	-15.48	285.46	3.97	-11.51
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004706793	0	27	0.0	-13.97	252.87	1.36	-12.61
CN1N=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706794	0	28	0.0	-17.89	264.63	0.64	-17.25
COC(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706795	0	30	0.0	-13.25	264.68	2.09	-11.16
CC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706796	0	34	0.0	-17.37	294.14	3.81	-13.56
COCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706797	0	33	0.0	-12.37	289.78	2.46	-9.91
CC(C)(C#N)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706798	0	33	0.0	-15.70	289.13	3.89	-11.81
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCF	REAL250004706799	0	29	0.0	-12.26	262.70	3.53	-8.73
CC(C)SCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706800	0	33	0.0	-11.43	297.59	4.57	-6.86
N#CC[C@@H](O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706801	0	28	0.0	-20.75	263.39	0.34	-20.41
CN1C=NC=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706802	0	33	0.0	-15.88	294.30	4.74	-11.14
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004706803	0	25	0.0	-14.43	251.78	1.51	-12.92
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004706804	0	25	0.0	-15.83	251.67	1.24	-14.59
C=C(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706805	0	30	0.0	-11.37	269.07	3.84	-7.53
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCCF	REAL250004706806	0	32	0.0	-13.19	284.20	4.31	-8.88
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC(=O)CC1	REAL250004706807	0	35	0.0	-14.79	293.52	4.12	-10.67
CCOC1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004706808	0	37	0.0	-12.35	316.15	3.85	-8.50
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004706809	0	27	0.0	-15.98	252.93	1.27	-14.71
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CSC=N1	REAL250004706810	0	29	0.0	-13.93	278.82	2.65	-11.28
O=C1NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004706811	0	26	0.0	-15.87	263.64	-0.51	-16.38
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NNN=C1	REAL250004706812	0	26	0.0	-14.23	246.83	-0.03	-14.26
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CNN=N1	REAL250004706812	1	26	0.0	-17.76	246.94	0.04	-17.72
CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706813	0	29	0.0	-16.67	269.39	3.04	-13.63
O=C1CCCN1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706814	0	31	0.0	-19.08	273.84	2.76	-16.32
CC1(C)OCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706815	0	35	0.0	-14.53	301.95	2.33	-12.20
O=C1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CN1	REAL250004706816	0	31	0.0	-15.83	271.12	0.12	-15.71
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004706817	0	25	0.0	-13.63	250.74	0.81	-12.82
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004706818	0	29	0.0	-13.77	269.50	3.02	-10.75
CC(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706819	0	30	0.0	-12.24	266.41	0.10	-12.14
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCOC1	REAL250004706820	0	34	0.0	-12.53	289.79	2.66	-9.87
COC(=O)C(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706821	0	35	0.0	-16.73	307.39	3.91	-12.82
CCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706822	0	33	0.0	-19.78	294.67	1.23	-18.55
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004706823	0	27	0.0	-11.58	263.01	3.81	-7.77
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1=CON=C1	REAL250004706824	0	32	0.0	-16.01	291.00	3.81	-12.20
CC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706825	0	32	0.0	-14.68	289.60	3.66	-11.02
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CCCCC1	REAL250004706826	0	37	0.0	-11.34	310.31	5.85	-5.49
C=CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706827	0	33	0.0	-11.61	290.41	4.73	-6.88
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC(F)=C(F)F	REAL250004706828	0	27	0.0	-11.18	265.38	3.45	-7.73
CC1=NC=CN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706829	0	33	0.0	-14.57	294.75	4.24	-10.33
CC1=[NH+]C=CN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706829	1	34	1.0	-35.35	298.18	4.71	-30.64
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004706830	0	29	0.0	-17.64	274.41	2.99	-14.65
C[N@@H+]1CCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706831	0	36	1.0	-40.03	284.97	4.03	-36.00
C[N@H+]1CCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706831	1	36	1.0	-40.41	285.02	3.77	-36.64
CN1CCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706831	1	35	0.0	-12.02	285.16	2.57	-9.45
CC(=O)CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706832	0	37	0.0	-17.37	322.19	4.86	-12.51
C[N@@H+]1CCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706833	0	36	1.0	-40.03	284.97	4.03	-36.00
C[N@H+]1CCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706833	1	36	1.0	-40.41	285.02	3.77	-36.64
CN1CCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706833	1	35	0.0	-12.02	285.16	2.57	-9.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004706834	0	29	0.0	-13.77	269.50	3.02	-10.75
N#CC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004706835	0	31	0.0	-14.31	293.89	5.25	-9.06
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CN=C1	REAL250004706836	0	32	0.0	-13.30	289.35	3.85	-9.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCOCC1	REAL250004706837	0	37	0.0	-12.65	306.44	3.40	-9.25
CC1=NON=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706838	0	28	0.0	-17.52	260.32	1.50	-16.02
CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CO1	REAL250004706839	0	29	0.0	-17.00	270.43	0.22	-16.78
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCC1O	REAL250004706840	0	37	0.0	-13.00	298.80	1.85	-11.15
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N1	REAL250004706841	0	29	0.0	-20.41	269.03	2.21	-18.20
CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NN1	REAL250004706841	1	29	0.0	-18.26	269.62	1.82	-16.44
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC(O)CC1	REAL250004706842	0	37	0.0	-13.36	302.02	1.67	-11.69
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=NNN=C1	REAL250004706843	0	29	0.0	-14.20	268.31	0.69	-13.51
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CNN=N1	REAL250004706843	1	29	0.0	-18.30	268.40	0.77	-17.53
COCC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCC1	REAL250004706844	0	37	0.0	-11.40	300.57	4.55	-6.85
C#CCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706845	0	26	0.0	-14.56	245.77	1.27	-13.29
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCOCC1	REAL250004706846	0	37	0.0	-12.65	306.44	3.40	-9.25
CC1=NOC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706847	0	29	0.0	-14.29	263.67	2.84	-11.45
O=C1NCCC1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706848	0	34	0.0	-18.17	294.48	0.92	-17.25
CCC1=NOC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706849	0	32	0.0	-13.98	290.29	3.86	-10.12
COC1(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)CCC1	REAL250004706850	0	37	0.0	-11.62	310.02	3.49	-8.13
C=CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706851	0	31	0.0	-13.33	279.13	3.15	-10.18
CC1=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)SN=N1	REAL250004706852	0	28	0.0	-14.00	267.42	2.13	-11.87
O=C1CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706853	0	30	0.0	-20.14	269.74	3.61	-16.53
CN1C=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706854	0	30	0.0	-17.73	271.15	3.27	-14.46
CN1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)OC1=O	REAL250004706855	0	32	0.0	-22.98	286.32	2.09	-20.89
CCOC1CC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004706856	0	34	0.0	-11.26	289.17	2.99	-8.27
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NC=N1	REAL250004706857	0	31	0.0	-15.76	284.49	3.46	-12.30
CN1N=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706858	0	29	0.0	-15.72	269.89	1.07	-14.65
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004706859	0	25	0.0	-15.83	251.67	1.24	-14.59
O=C1NCCC1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706860	0	34	0.0	-18.17	294.48	0.92	-17.25
NC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004706861	0	32	0.0	-12.96	288.12	2.73	-10.23
CC(C)(C)CCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706862	0	39	0.0	-11.93	316.11	3.26	-8.67
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004706863	0	30	0.0	-13.02	274.41	4.09	-8.93
COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706864	0	26	0.0	-16.90	247.53	2.13	-14.77
CC(C)(C)CC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706865	0	37	0.0	-16.98	310.30	4.70	-12.28
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CNN=C1	REAL250004706866	0	30	0.0	-14.18	274.37	2.10	-12.08
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004706867	0	27	0.0	-15.98	252.93	1.27	-14.71
CC(C)=CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706868	0	30	0.0	-12.04	265.29	3.85	-8.19
CC1=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)SC=N1	REAL250004706869	0	29	0.0	-13.25	271.76	2.72	-10.53
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC(O)C1	REAL250004706870	0	37	0.0	-13.45	299.85	1.81	-11.64
CC1=NC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706871	0	32	0.0	-14.56	281.62	3.95	-10.61
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOC1CCC1	REAL250004706872	0	34	0.0	-12.97	293.37	3.98	-8.99
O=C1NCCN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706873	0	33	0.0	-21.83	293.17	0.54	-21.29
CCOC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCC	REAL250004706874	0	37	0.0	-15.16	311.20	3.66	-11.50
CCCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706875	0	31	0.0	-18.10	278.58	3.58	-14.52
CCC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706876	0	37	0.0	-17.48	308.36	4.30	-13.18
CN1N=NC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706877	0	29	0.0	-16.35	262.82	1.35	-15.00
CN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706878	0	30	0.0	-20.46	269.45	1.54	-18.92
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004706879	0	26	0.0	-15.73	248.01	2.18	-13.55
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCC1	REAL250004706880	0	31	0.0	-12.06	271.54	1.94	-10.12
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCCC1	REAL250004706881	0	34	0.0	-12.01	283.17	2.43	-9.58
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004706882	0	29	0.0	-16.15	270.26	4.27	-11.88
CC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004706883	0	29	0.0	-15.79	269.95	3.05	-12.74
CN1N=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004706884	0	29	0.0	-15.72	269.89	1.07	-14.65
CC(C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706885	0	35	0.0	-11.31	295.17	4.67	-6.64
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NC=C1F	REAL250004706886	0	29	0.0	-13.46	269.37	3.26	-10.20
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC(F)(F)Cl	REAL250004706887	0	26	0.0	-10.99	263.05	3.44	-7.55
CCC(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706888	0	30	0.0	-13.52	264.01	0.85	-12.67
CCCC(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706889	0	33	0.0	-13.39	285.50	1.62	-11.77
CC(C)C(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706890	0	33	0.0	-12.33	277.83	1.34	-10.99
COC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004706891	0	30	0.0	-15.73	280.95	0.46	-15.27
CC(C)OC1CC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004706892	0	37	0.0	-13.90	310.02	3.75	-10.15
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CCCCC1	REAL250004706893	0	37	0.0	-11.34	310.31	5.85	-5.49
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1(O)CCC1	REAL250004706894	0	31	0.0	-12.24	265.49	0.94	-11.30
CC1=NN(C)C=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706895	0	33	0.0	-15.35	289.26	3.19	-12.16
CC1(C)CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004706896	0	39	0.0	-10.91	314.32	5.57	-5.34
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004706897	0	30	0.0	-14.93	275.50	2.85	-12.08
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CN=CS1	REAL250004706898	0	29	0.0	-13.04	279.28	2.86	-10.18
CC1(C)CCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1=O	REAL250004706899	0	35	0.0	-16.68	297.40	3.90	-12.78
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1(O)CCC1	REAL250004706900	0	34	0.0	-12.96	290.65	1.49	-11.47
CCC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706901	0	37	0.0	-17.48	308.36	4.30	-13.18
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC(F)(F)F	REAL250004706902	0	29	0.0	-13.83	274.24	3.77	-10.06
CCC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OC	REAL250004706903	0	33	0.0	-11.85	282.21	3.05	-8.80
COC(CC(C)C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706904	0	39	0.0	-12.21	322.15	4.00	-8.21
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1(F)CCOCC1	REAL250004706905	0	34	0.0	-13.44	283.99	2.73	-10.71
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCC1CCC1	REAL250004706906	0	37	0.0	-12.83	314.43	4.69	-8.14
O=C1C2=CC=CC=C2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004706907	0	31	0.0	-12.72	272.49	0.50	-12.22
CN1C=NC=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706908	0	33	0.0	-15.88	294.30	4.74	-11.14
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CCCC1	REAL250004706909	0	31	0.0	-11.35	271.26	4.56	-6.79
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1CCOC1	REAL250004706910	0	37	0.0	-13.36	310.05	3.40	-9.96
CS(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706911	0	28	0.0	-19.93	267.37	0.41	-19.52
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC(F)(F)Cl	REAL250004706912	0	26	0.0	-10.99	263.05	3.44	-7.55
CC(C)CC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706913	0	37	0.0	-13.49	316.36	4.68	-8.81
CC(C)(CCN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004706914	0	39	0.0	-11.25	313.54	5.52	-5.73
CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=N1	REAL250004706915	0	32	0.0	-13.90	289.47	3.69	-10.21
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CS1	REAL250004706916	0	30	0.0	-11.92	284.88	4.61	-7.31
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004706917	0	25	0.0	-13.63	250.74	0.81	-12.82
O=C1C2=CC=CC=C2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004706918	0	24	0.0	-10.60	256.46	3.50	-7.10
COC(=O)C=C(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706919	0	33	0.0	-14.16	298.26	3.78	-10.38
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004706920	0	25	0.0	-14.43	251.78	1.51	-12.92
C[N@@H+]1CCC[C@@H]1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706921	0	36	1.0	-39.93	285.30	4.01	-35.92
C[N@H+]1CCC[C@@H]1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706921	1	36	1.0	-32.86	284.57	4.65	-28.21
CN1CCC[C@@H]1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706921	1	35	0.0	-12.01	285.29	2.67	-9.34
O=C1C2=CC=CC=C2S(=O)(=O)N1CN1C=C(Cl)C=N1	REAL250004706922	0	27	0.0	-15.26	271.24	3.22	-12.04
N#CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCCC1	REAL250004706923	0	34	0.0	-17.42	287.60	4.67	-12.75
CC(C)(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706924	0	33	0.0	-12.04	283.00	0.63	-11.41
O=C1CC[C@@H](CN2C(=O)C3=CC=CC=C3S2(=O)=O)N1	REAL250004706925	0	31	0.0	-18.71	270.60	1.28	-17.43
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004706926	0	30	0.0	-11.23	260.97	3.91	-7.32
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCCO	REAL250004706927	0	31	0.0	-15.37	277.61	-0.51	-15.88
C=C(Cl)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706928	0	24	0.0	-12.98	241.07	2.91	-10.07
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CN=CS1	REAL250004706929	0	26	0.0	-13.48	257.78	2.10	-11.38
CCC(CC)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706930	0	35	0.0	-11.03	285.21	4.77	-6.26
CCC(C)(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706931	0	38	0.0	-11.15	304.07	4.77	-6.38
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC2CC2C1	REAL250004706932	0	37	0.0	-11.07	297.66	5.61	-5.46
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCCO1	REAL250004706933	0	37	0.0	-12.88	309.13	3.76	-9.12
CC(C)(C)SCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706934	0	36	0.0	-11.47	314.18	5.05	-6.42
O=C1C2=CC=CC=C2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004706935	0	24	0.0	-10.60	256.46	3.50	-7.10
CC(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706936	0	29	0.0	-15.38	267.67	3.28	-12.10
CC(C)C(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706937	0	33	0.0	-12.33	277.83	1.34	-10.99
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1COCOC1	REAL250004706938	0	32	0.0	-14.09	272.83	1.18	-12.91
CN1CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1=O	REAL250004706939	0	34	0.0	-20.94	290.87	3.63	-17.31
CC1CCCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706940	0	39	0.0	-10.97	308.59	5.83	-5.14
N#CCC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004706941	0	31	0.0	-17.51	273.90	4.75	-12.76
NC1=NC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706942	0	31	0.0	-13.25	271.99	2.47	-10.78
CC(C)(CO)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706943	0	33	0.0	-11.96	270.11	0.81	-11.15
CN1C=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004706944	0	30	0.0	-17.19	275.09	4.15	-13.04
CC(C)CC(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706945	0	35	0.0	-15.58	300.52	4.36	-11.22
CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CN1	REAL250004706946	0	30	0.0	-18.26	274.37	2.30	-15.96
CC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N1	REAL250004706946	1	30	0.0	-15.51	274.39	2.27	-13.24
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004706947	0	26	0.0	-13.97	257.83	2.68	-11.29
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CC=N1	REAL250004706948	0	32	0.0	-14.38	288.70	3.85	-10.53
CCOC(=O)C=CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706949	0	33	0.0	-16.32	303.72	4.16	-12.16
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1CCC1	REAL250004706950	0	36	0.0	-11.45	304.34	5.47	-5.98
COCC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OC	REAL250004706951	0	34	0.0	-14.30	295.34	1.59	-12.71
CC1=CN=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706952	0	32	0.0	-14.92	282.97	3.88	-11.04
CN1C=C(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)N=N1	REAL250004706953	0	32	0.0	-19.32	291.30	2.10	-17.22
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC(=O)NC=C1	REAL250004706954	0	30	0.0	-21.11	277.71	1.77	-19.34
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004706955	0	26	0.0	-13.97	257.83	2.68	-11.29
CCCC(C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706956	0	41	0.0	-11.32	334.90	6.08	-5.24
CC(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706957	0	30	0.0	-12.24	266.41	0.10	-12.14
N#CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706958	0	27	0.0	-18.03	255.46	3.12	-14.91
COC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCC1	REAL250004706959	0	37	0.0	-11.95	306.65	4.39	-7.56
CC1(C)CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004706960	0	36	0.0	-11.11	301.26	5.01	-6.10
CCOC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004706961	0	37	0.0	-11.60	311.85	4.86	-6.74
C#CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706962	0	29	0.0	-15.38	272.01	3.11	-12.27
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NNC=N1	REAL250004706963	0	26	0.0	-18.59	247.63	1.97	-16.62
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NN=CN1	REAL250004706963	1	26	0.0	-19.34	247.04	2.36	-16.98
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC=CC1	REAL250004706964	0	31	0.0	-11.59	265.72	4.35	-7.24
CC1(C)CC(N2C(=O)C3=CC=CC=C3S2(=O)=O)CO1	REAL250004706965	0	34	0.0	-12.99	278.02	3.91	-9.08
CC(C)=CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706966	0	33	0.0	-11.42	286.15	4.58	-6.84
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCC1	REAL250004706967	0	33	0.0	-11.44	282.80	4.69	-6.75
CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)COC1	REAL250004706968	0	31	0.0	-11.99	263.36	2.19	-9.80
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004706969	0	29	0.0	-16.66	269.95	3.01	-13.65
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004706970	0	28	0.0	-16.79	274.22	1.67	-15.12
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CC=N1	REAL250004706971	0	32	0.0	-13.49	289.51	3.71	-9.78
CC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706972	0	29	0.0	-16.36	270.43	0.45	-15.91
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC2CC2C1	REAL250004706973	0	34	0.0	-11.36	285.20	5.19	-6.17
CC(Cl)=CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706974	0	27	0.0	-11.46	261.14	3.69	-7.77
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1=COC=C1	REAL250004706975	0	29	0.0	-22.19	277.02	3.01	-19.18
CC(=O)C(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706976	0	34	0.0	-17.30	297.12	3.77	-13.53
CC1=CN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004706977	0	29	0.0	-16.97	270.43	0.42	-16.55
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1COCCO1	REAL250004706978	0	32	0.0	-14.07	276.16	1.83	-12.24
CCN(C#N)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706979	0	32	0.0	-15.24	290.00	6.15	-9.09
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NN=CS1	REAL250004706980	0	25	0.0	-17.04	252.25	0.95	-16.09
COC(=O)CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706981	0	35	0.0	-14.92	311.57	4.20	-10.72
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NC(F)=C1	REAL250004706982	0	29	0.0	-14.66	274.34	3.04	-11.62
CCCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706983	0	30	0.0	-12.29	261.49	1.53	-10.76
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCCCC1	REAL250004706984	0	37	0.0	-12.10	304.01	3.18	-8.92
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCOCC1	REAL250004706985	0	35	0.0	-12.89	295.07	0.77	-12.12
CC(C)SCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706986	0	30	0.0	-13.64	276.63	3.78	-9.86
CC1OCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706987	0	34	0.0	-11.78	279.13	2.40	-9.38
CC(C)OC(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706988	0	33	0.0	-16.51	294.81	3.58	-12.93
CC1(C)COC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004706989	0	37	0.0	-13.99	308.94	3.41	-10.58
CC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)CC(C)(C)C	REAL250004706990	0	41	0.0	-10.74	315.27	5.73	-5.01
CC1=NC=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706991	0	31	0.0	-14.50	271.69	1.66	-12.84
COC1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004706992	0	34	0.0	-13.32	294.24	2.90	-10.42
CCCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706993	0	30	0.0	-12.29	261.49	1.53	-10.76
C=CCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706994	0	28	0.0	-12.50	252.90	1.31	-11.19
O=C1C2=CC=CC=C2S(=O)(=O)N1CC[NH+]1CCCC1	REAL250004706995	0	36	1.0	-39.31	297.03	4.33	-34.98
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1CCCC1	REAL250004706995	1	35	0.0	-11.52	292.47	1.67	-9.85
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1CCOCC1	REAL250004706996	0	36	0.0	-12.60	301.45	0.34	-12.26
CC[NH+](CC)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004706997	0	38	1.0	-39.37	302.40	4.25	-35.12
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CC=N1	REAL250004706998	0	32	0.0	-14.38	288.70	3.85	-10.53
CC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(C)(C)C	REAL250004706999	0	38	0.0	-10.59	297.06	4.52	-6.07
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=NC=CC=N1	REAL250004707000	0	31	0.0	-15.95	284.48	2.83	-13.12
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CN=CC=N1	REAL250004707001	0	31	0.0	-14.74	283.49	1.98	-12.76
CC1(C)COC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707002	0	37	0.0	-13.99	308.94	3.41	-10.58
CC(C(=O)C(C)(C)C)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707003	0	37	0.0	-17.09	303.71	5.32	-11.77
CC(C)COCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707004	0	33	0.0	-12.14	281.60	2.22	-9.92
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1CC1	REAL250004707005	0	33	0.0	-11.56	287.71	4.95	-6.61
CN1N=NN=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707006	0	31	0.0	-18.94	283.78	1.59	-17.35
CC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(C)(C)C	REAL250004707007	0	38	0.0	-10.59	297.06	4.52	-6.07
CC1=NOC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707008	0	29	0.0	-14.29	263.67	2.84	-11.45
CC(C)C(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707009	0	36	0.0	-11.74	301.24	1.64	-10.10
O=C(OCN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCC1	REAL250004707010	0	33	0.0	-15.05	288.31	4.21	-10.84
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCCOC1	REAL250004707011	0	35	0.0	-13.37	295.73	0.82	-12.55
CC1=NSC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707012	0	29	0.0	-13.61	279.57	3.27	-10.34
C=CC=CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707013	0	31	0.0	-11.83	282.67	4.59	-7.24
O=C1OCCN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707014	0	32	0.0	-20.10	289.41	1.98	-18.12
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=NN=N1	REAL250004707015	0	28	0.0	-18.60	264.03	2.03	-16.57
CN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707016	0	30	0.0	-20.46	269.45	1.54	-18.92
CC(C)C(=O)N(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707017	0	36	0.0	-18.44	301.07	3.23	-15.21
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NOCC1	REAL250004707018	0	28	0.0	-19.43	257.75	1.69	-17.74
CC(C)OC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707019	0	35	0.0	-13.20	310.68	4.23	-8.97
CN1N=CC=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707020	0	33	0.0	-14.14	294.79	3.18	-10.96
N#CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707021	0	28	0.0	-15.75	275.03	3.54	-12.21
CC1=CON=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707022	0	29	0.0	-14.97	263.66	2.82	-12.15
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004707023	0	30	0.0	-11.23	260.97	3.91	-7.32
CN(C)C(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707024	0	31	0.0	-18.31	277.00	1.62	-16.69
O=C(OCN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004707025	0	30	0.0	-16.44	272.80	3.92	-12.52
CC(F)(F)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707026	0	32	0.0	-15.26	288.73	4.29	-10.97
CC1=CNN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707027	0	30	0.0	-16.09	269.05	1.95	-14.14
CC1=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)NN=C1	REAL250004707027	1	30	0.0	-13.64	265.87	1.84	-11.80
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC12CCOC2	REAL250004707028	0	35	0.0	-12.57	299.69	3.23	-9.34
O=C1C2=CC=CC=C2S(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004707029	0	37	0.0	-11.38	319.79	6.43	-4.95
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCCCO	REAL250004707030	0	36	0.0	-13.54	310.52	1.62	-11.92
CC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004707031	0	29	0.0	-13.39	279.72	2.82	-10.57
CC(C#N)=CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707032	0	28	0.0	-14.90	264.56	3.54	-11.36
CC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707033	0	31	0.0	-20.26	277.89	2.29	-17.97
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOC1CC1	REAL250004707034	0	31	0.0	-14.35	276.94	3.02	-11.33
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CC2(CCC2)C1	REAL250004707035	0	34	0.0	-11.10	277.51	4.93	-6.17
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=NS1	REAL250004707036	0	29	0.0	-13.06	279.33	3.44	-9.62
CC[C@@H]1C[C@H]1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707037	0	33	0.0	-11.40	287.57	4.86	-6.54
CC(F)(F)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707038	0	32	0.0	-15.26	288.73	4.29	-10.97
N#CC1=CN=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707039	0	30	0.0	-14.12	288.75	3.48	-10.64
CC(F)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707040	0	29	0.0	-12.93	261.96	3.46	-9.47
CC(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707041	0	26	0.0	-16.74	241.97	2.36	-14.38
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1(Cl)CC1	REAL250004707042	0	29	0.0	-14.76	283.43	3.96	-10.80
COCC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(C)C	REAL250004707043	0	39	0.0	-11.93	313.42	3.23	-8.70
NS(=O)(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707044	0	28	0.0	-19.31	269.98	-3.18	-22.49
CC1=NC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707045	0	32	0.0	-14.56	281.62	3.95	-10.61
CCOCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707046	0	37	0.0	-14.64	321.71	2.83	-11.81
CC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707047	0	28	0.0	-14.04	257.81	2.50	-11.54
CCC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707048	0	32	0.0	-15.98	291.92	1.21	-14.77
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CCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707285	0	35	0.0	-11.43	299.10	4.95	-6.48
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O=C1C2=CC=CC=C2S(=O)(=O)N1CCCN1C=CN=C1	REAL250004707287	0	33	0.0	-17.77	296.49	5.20	-12.57
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1CCCCC1	REAL250004707288	0	38	0.0	-11.26	310.30	2.81	-8.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CC[NH+]1CCCCC1	REAL250004707288	1	39	1.0	-39.15	312.70	5.02	-34.13
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N1C	REAL250004707289	0	32	0.0	-20.96	283.85	3.85	-17.11
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004707290	0	33	0.0	-11.04	273.96	4.68	-6.36
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOC1	REAL250004707291	0	31	0.0	-12.67	262.36	2.14	-10.53
COCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707292	0	30	0.0	-13.41	268.28	1.68	-11.73
CCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707293	0	35	0.0	-11.43	299.10	4.95	-6.48
CCCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707294	0	41	0.0	-11.46	342.10	6.51	-4.95
CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707295	0	32	0.0	-11.40	277.60	4.17	-7.23
CCCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707296	0	41	0.0	-11.46	342.10	6.51	-4.95
CCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707297	0	38	0.0	-11.41	320.60	5.73	-5.68
CCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707298	0	38	0.0	-11.41	320.60	5.73	-5.68
CCOC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707299	0	35	0.0	-17.20	311.93	4.34	-12.86
O=C1CCCN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707300	0	34	0.0	-20.04	299.17	2.94	-17.10
CN1C=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707301	0	30	0.0	-17.73	271.15	3.27	-14.46
CS(=O)(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707302	0	29	0.0	-19.94	276.75	-0.63	-20.57
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004707303	0	29	0.0	-14.41	267.98	3.05	-11.36
CCCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707304	0	36	0.0	-12.91	309.22	4.16	-8.75
CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707305	0	30	0.0	-13.14	266.23	2.58	-10.56
CC1=C(C)OC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707306	0	32	0.0	-17.36	291.06	1.01	-16.35
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004707307	0	30	0.0	-14.93	275.50	2.85	-12.08
CC(C)CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707308	0	39	0.0	-12.81	326.79	4.67	-8.14
CC(C)(C)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707309	0	36	0.0	-12.86	300.53	3.70	-9.16
CN(C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004707310	0	34	0.0	-20.57	297.54	2.99	-17.58
N#CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707311	0	28	0.0	-20.17	272.52	0.19	-19.98
COC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707312	0	32	0.0	-17.46	290.07	3.42	-14.04
CN1C=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=N1	REAL250004707313	0	30	0.0	-14.94	275.84	2.67	-12.27
CCC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004707314	0	31	0.0	-16.59	286.08	1.16	-15.43
NC(=O)CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707315	0	33	0.0	-17.17	293.79	0.23	-16.94
CC(=O)NCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707316	0	33	0.0	-17.14	295.42	0.95	-16.19
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004707317	0	30	0.0	-11.94	279.44	4.93	-7.01
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004707318	0	30	0.0	-13.54	274.09	5.03	-8.51
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCCO	REAL250004707319	0	33	0.0	-14.13	289.03	0.83	-13.30
NC(=O)NC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707320	0	31	0.0	-24.55	286.35	-1.06	-25.61
O=C1C2=CC=CC=C2S(=O)(=O)N1C1C=CCCC1	REAL250004707321	0	31	0.0	-11.70	263.60	4.25	-7.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CS1	REAL250004707322	0	30	0.0	-11.99	284.76	4.72	-7.27
CN1N=NN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707323	0	28	0.0	-19.63	258.52	0.99	-18.64
O=C1C2=CC=CC=C2S(=O)(=O)N1CC(O)CO	REAL250004707324	0	28	0.0	-17.06	254.61	-3.01	-20.07
CC(C)(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707325	0	35	0.0	-16.02	302.44	4.15	-11.87
CC(=O)OCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707326	0	35	0.0	-16.30	313.13	4.37	-11.93
CCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707327	0	28	0.0	-18.28	257.08	2.81	-15.47
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004707328	0	29	0.0	-16.15	270.26	4.27	-11.88
C[Si](C)(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707329	0	32	0.0	-11.67	278.45	6.54	-5.13
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCC1	REAL250004707330	0	36	0.0	-11.10	290.93	5.01	-6.09
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCO	REAL250004707331	0	30	0.0	-13.08	267.53	0.05	-13.03
CC1=NON=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707332	0	28	0.0	-17.52	260.32	1.50	-16.02
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCCO	REAL250004707333	0	31	0.0	-15.37	277.61	-0.51	-15.88
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CN=C1	REAL250004707334	0	32	0.0	-13.30	289.35	3.85	-9.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004707335	0	26	0.0	-14.55	247.99	2.44	-12.11
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004707336	0	29	0.0	-17.93	267.88	3.59	-14.34
CC(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707337	0	31	0.0	-17.72	277.93	3.43	-14.29
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004707338	0	34	0.0	-12.25	281.91	2.60	-9.65
COCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707339	0	33	0.0	-12.37	289.78	2.46	-9.91
O=C1C2=CC=CC=C2S(=O)(=O)N1CC(F)(F)C(F)F	REAL250004707340	0	26	0.0	-16.34	255.50	3.11	-13.23
COC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707341	0	32	0.0	-17.46	290.07	3.42	-14.04
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CS1	REAL250004707342	0	30	0.0	-11.99	284.76	4.72	-7.27
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCO1	REAL250004707343	0	34	0.0	-12.77	285.30	3.81	-8.96
COC(=O)C[C@@H](O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707344	0	33	0.0	-19.65	297.17	1.21	-18.44
CSCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707345	0	30	0.0	-13.39	279.35	3.84	-9.55
COCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707346	0	36	0.0	-13.24	311.28	3.24	-10.00
CC1=CN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707347	0	29	0.0	-16.97	270.43	0.42	-16.55
CN1N=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707348	0	29	0.0	-15.78	264.07	3.09	-12.69
C=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(=O)OCC	REAL250004707349	0	33	0.0	-15.05	298.13	4.82	-10.23
CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)COC1	REAL250004707350	0	31	0.0	-11.99	263.36	2.19	-9.80
CCSCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707351	0	30	0.0	-11.57	279.31	3.94	-7.63
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOC1	REAL250004707352	0	31	0.0	-12.67	262.36	2.14	-10.53
CC(C)OCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707353	0	36	0.0	-13.27	310.41	3.39	-9.88
C=CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707354	0	30	0.0	-11.68	268.92	3.95	-7.73
CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707355	0	32	0.0	-11.40	277.60	4.17	-7.23
CON(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707356	0	31	0.0	-17.64	283.38	1.44	-16.20
CC1=CSC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707357	0	29	0.0	-14.16	279.61	2.60	-11.56
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004707358	0	34	0.0	-12.25	281.91	2.60	-9.65
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004707359	0	33	0.0	-11.04	273.96	4.68	-6.36
CC(C)(C#N)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707360	0	33	0.0	-15.70	289.13	3.89	-11.81
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1OCCO1	REAL250004707361	0	29	0.0	-13.93	255.84	1.76	-12.17
COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707362	0	26	0.0	-16.90	247.53	2.13	-14.77
NS(=O)(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707363	0	28	0.0	-19.31	269.98	-3.18	-22.49
CCC1=CN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707364	0	32	0.0	-16.46	291.92	1.21	-15.25
O=C1C2=CC=CC=C2S(=O)(=O)N1CC(Cl)=CCl	REAL250004707365	0	24	0.0	-13.33	256.16	3.44	-9.89
N#CCSCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707366	0	31	0.0	-19.13	300.16	4.47	-14.66
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCCO	REAL250004707367	0	33	0.0	-14.13	289.03	0.83	-13.30
CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707368	0	29	0.0	-16.67	269.39	3.04	-13.63
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCCC1	REAL250004707369	0	35	0.0	-17.78	301.03	4.71	-13.07
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004707370	0	30	0.0	-11.23	260.97	3.91	-7.32
CCC(C)(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707371	0	38	0.0	-11.15	304.07	4.77	-6.38
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1CCCC1	REAL250004707372	0	39	0.0	-11.40	320.32	5.99	-5.41
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCCCCO	REAL250004707373	0	39	0.0	-14.00	332.02	2.39	-11.61
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCCC1	REAL250004707374	0	39	0.0	-11.08	315.31	5.79	-5.29
CCOCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707375	0	33	0.0	-13.38	290.14	2.64	-10.74
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCC1	REAL250004707376	0	36	0.0	-11.20	299.38	5.23	-5.97
CN1C=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=N1	REAL250004707377	0	30	0.0	-14.94	275.84	2.67	-12.27
CN1C=NC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707378	0	30	0.0	-15.21	267.50	3.95	-11.26
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1OCCCO1	REAL250004707379	0	35	0.0	-14.73	300.34	2.41	-12.32
COCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707380	0	34	0.0	-14.71	299.85	1.87	-12.84
CC(C)(C#N)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707381	0	36	0.0	-14.46	310.63	4.69	-9.77
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCCCO	REAL250004707382	0	36	0.0	-13.54	310.52	1.62	-11.92
O=C1CCCC1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707384	0	35	0.0	-15.38	299.26	4.36	-11.02
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004707385	0	30	0.0	-14.93	275.50	2.85	-12.08
CC(C)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707387	0	33	0.0	-13.08	286.50	3.32	-9.76
CC(C)(C#N)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707388	0	36	0.0	-14.46	310.63	4.69	-9.77
CCC(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707389	0	32	0.0	-11.19	267.49	3.78	-7.41
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCOC1	REAL250004707390	0	34	0.0	-13.07	282.04	2.65	-10.42
NC1=CC=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707391	0	30	0.0	-16.92	278.18	0.90	-16.02
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NN1C	REAL250004707392	0	33	0.0	-17.88	295.39	3.04	-14.84
COCCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707393	0	32	0.0	-17.96	290.76	1.88	-16.08
O=C1OCCC1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707394	0	33	0.0	-17.80	289.76	3.71	-14.09
CSCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707395	0	30	0.0	-13.39	279.35	3.84	-9.55
O=C1C2=CC=CC=C2S(=O)(=O)N1CC=CCl	REAL250004707396	0	24	0.0	-12.39	242.81	3.02	-9.37
CC(C)(C)OCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707397	0	39	0.0	-13.21	324.44	3.78	-9.43
N#CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004707398	0	28	0.0	-18.67	261.91	3.56	-15.11
CN1N=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707399	0	30	0.0	-14.13	267.47	2.39	-11.74
CC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004707400	0	29	0.0	-13.39	279.72	2.82	-10.57
COCC#CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707401	0	29	0.0	-15.69	274.35	2.39	-13.30
O=C1N=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N[N-]1	REAL250004707402	0	26	-1.0	-65.26	253.73	-2.48	-67.74
O=C1N=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)NN1	REAL250004707402	1	27	0.0	-28.96	257.16	-1.63	-30.59
CC1=NC=CN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707403	0	33	0.0	-14.57	294.75	4.24	-10.33
CC1=[NH+]C=CN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707403	1	34	1.0	-35.35	298.18	4.71	-30.64
CN(C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004707404	0	34	0.0	-20.57	297.54	2.99	-17.58
COCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707405	0	34	0.0	-14.71	299.85	1.87	-12.84
CC1=CC=NC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707406	0	32	0.0	-16.52	281.67	3.94	-12.58
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004707407	0	26	0.0	-14.36	257.81	2.01	-12.35
CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N=C1	REAL250004707408	0	32	0.0	-14.36	289.43	3.68	-10.68
N#CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CC=N1	REAL250004707409	0	30	0.0	-15.82	288.90	3.39	-12.43
CCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707410	0	38	0.0	-11.41	320.60	5.73	-5.68
CN1C=NN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707411	0	29	0.0	-19.12	261.69	3.92	-15.20
CC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707412	0	31	0.0	-18.33	279.31	3.30	-15.03
CC(=O)NCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707413	0	33	0.0	-17.14	295.42	0.95	-16.19
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)N1CCCC1	REAL250004707414	0	34	0.0	-20.74	296.55	2.80	-17.94
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)NCC1CC1	REAL250004707415	0	34	0.0	-19.55	304.71	2.02	-17.53
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=CN=C1	REAL250004707416	0	30	0.0	-14.64	274.99	4.45	-10.19
COC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707417	0	32	0.0	-17.46	290.07	3.42	-14.04
CN(C)C(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707418	0	34	0.0	-16.62	299.84	2.60	-14.02
CCC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N1	REAL250004707419	0	32	0.0	-18.83	290.48	2.84	-15.99
CCC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NN1	REAL250004707419	1	32	0.0	-17.69	291.07	2.45	-15.24
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004707420	0	30	0.0	-11.94	279.44	4.93	-7.01
CC1=CC=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707421	0	32	0.0	-15.27	280.90	3.67	-11.60
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004707422	0	33	0.0	-11.04	273.96	4.68	-6.36
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004707423	0	28	0.0	-16.79	274.22	1.67	-15.12
O=C1C2=CC=CC=C2S(=O)(=O)N1CN1CCCCC1=O	REAL250004707424	0	34	0.0	-16.76	289.72	3.33	-13.43
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1=CC=CC=C1	REAL250004707425	0	31	0.0	-13.61	269.48	3.19	-10.42
CC(C)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707426	0	35	0.0	-16.30	310.99	4.50	-11.80
CC(C)(C)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707427	0	36	0.0	-12.86	300.53	3.70	-9.16
C=C(CC)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707428	0	30	0.0	-11.08	266.14	3.82	-7.26
CC1=CN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004707429	0	29	0.0	-14.17	279.73	2.80	-11.37
N#CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=C1	REAL250004707430	0	31	0.0	-13.63	293.89	5.26	-8.37
CC1=CC=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707431	0	31	0.0	-16.98	284.67	2.74	-14.24
CN1C=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N=N1	REAL250004707432	0	29	0.0	-19.08	269.83	1.37	-17.71
C=CCCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707433	0	32	0.0	-18.08	291.39	4.14	-13.94
CC(C)(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707434	0	30	0.0	-13.05	256.34	0.77	-12.28
CN1N=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)[N-]C1=O	REAL250004707435	0	29	-1.0	-55.47	276.62	-0.22	-55.69
CN1N=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)NC1=O	REAL250004707435	1	30	0.0	-20.16	280.05	0.93	-19.23
CC(C)(C)C(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707436	0	35	0.0	-16.01	303.00	4.34	-11.67
N#CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N=C1	REAL250004707437	0	30	0.0	-14.73	288.88	3.45	-11.28
C=CCCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707438	0	32	0.0	-18.08	291.39	4.14	-13.94
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004707439	0	34	0.0	-12.25	281.91	2.60	-9.65
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCOC1	REAL250004707440	0	33	0.0	-18.26	291.48	2.10	-16.16
CC1CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004707441	0	39	0.0	-11.02	304.76	5.40	-5.62
CC1CCCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707442	0	39	0.0	-11.00	311.79	5.62	-5.38
CC(C)(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707443	0	33	0.0	-12.04	283.00	0.63	-11.41
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCOC1	REAL250004707444	0	31	0.0	-12.67	262.36	2.14	-10.53
CCC=CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707445	0	33	0.0	-11.49	290.19	4.80	-6.69
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCCC1	REAL250004707446	0	39	0.0	-10.81	301.43	5.39	-5.42
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CCC(=O)NC1=O	REAL250004707447	0	30	0.0	-16.40	264.56	-0.22	-16.62
CCOC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCC	REAL250004707448	0	37	0.0	-15.16	311.20	3.66	-11.50
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCC1CC1	REAL250004707449	0	34	0.0	-13.23	297.89	4.16	-9.07
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004707450	0	29	0.0	-12.91	274.28	3.15	-9.76
CCC(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707451	0	34	0.0	-18.33	299.62	4.12	-14.21
COC(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707452	0	30	0.0	-13.25	264.68	2.09	-11.16
CC[NH+](CC)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707453	0	38	1.0	-39.37	302.40	4.25	-35.12
CC1=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=NO1	REAL250004707454	0	29	0.0	-13.21	262.78	3.06	-10.15
CC(C)(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707455	0	33	0.0	-12.04	283.00	0.63	-11.41
CC[NH+](CC)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707456	0	38	1.0	-39.37	302.40	4.25	-35.12
CC[NH+](CC)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707457	0	41	1.0	-39.86	323.79	5.00	-34.86
CC(C)(C)C(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707458	0	35	0.0	-16.01	303.00	4.34	-11.67
CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707459	0	32	0.0	-11.40	277.60	4.17	-7.23
CC1=CC=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707460	0	32	0.0	-15.36	289.48	3.71	-11.65
O=C1C2=CC=CC=C2S(=O)(=O)N1CC#CC1=CC=CC=C1	REAL250004707461	0	32	0.0	-15.78	300.70	6.37	-9.41
CN(C)C(=O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707462	0	36	0.0	-20.68	311.99	2.89	-17.79
CC(O)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707463	0	33	0.0	-13.71	287.95	0.88	-12.83
NC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707464	0	31	0.0	-15.74	283.16	1.79	-13.95
N#CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707465	0	27	0.0	-18.03	255.46	3.12	-14.91
O=C1C2=CC=CC=C2S(=O)(=O)N1COCC(F)(F)F	REAL250004707466	0	27	0.0	-13.63	259.56	1.19	-12.44
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004707467	0	33	0.0	-11.04	273.96	4.68	-6.36
CC1=CN=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707468	0	32	0.0	-13.65	289.32	3.73	-9.92
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCO1	REAL250004707469	0	34	0.0	-12.45	291.03	2.94	-9.51
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCO1	REAL250004707470	0	34	0.0	-12.45	291.03	2.94	-9.51
CC(C)(C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707471	0	38	0.0	-11.27	311.34	5.07	-6.20
N#CC1=CC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707472	0	31	0.0	-16.12	282.38	5.25	-10.87
COC(C)(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707473	0	36	0.0	-12.80	297.89	2.67	-10.13
COC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OC	REAL250004707474	0	31	0.0	-15.24	267.09	1.79	-13.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCC(F)F	REAL250004707475	0	30	0.0	-17.31	279.24	2.88	-14.43
CN1C=C(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)C=N1	REAL250004707476	0	33	0.0	-15.00	297.33	3.41	-11.59
COCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707477	0	30	0.0	-13.41	268.28	1.68	-11.73
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004707478	0	33	0.0	-11.04	273.96	4.68	-6.36
CC(C)(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707479	0	35	0.0	-11.14	289.84	4.27	-6.87
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CC1	REAL250004707480	0	30	0.0	-11.46	266.21	4.17	-7.29
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC[NH+]1CCCC1	REAL250004707481	0	39	1.0	-40.39	316.93	4.98	-35.41
CC[NH+](CC)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707482	0	41	1.0	-39.86	323.79	5.00	-34.86
CN1N=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707483	0	30	0.0	-14.13	267.47	2.39	-11.74
CC(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707484	0	31	0.0	-17.72	277.93	3.43	-14.29
CC1=CC=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707485	0	32	0.0	-15.27	280.90	3.67	-11.60
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1OCCO1	REAL250004707486	0	32	0.0	-14.33	282.16	1.51	-12.82
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CC1	REAL250004707487	0	30	0.0	-11.46	266.21	4.17	-7.29
C=C(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707488	0	30	0.0	-11.37	269.07	3.84	-7.53
CC(C)SCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707489	0	33	0.0	-11.43	297.59	4.57	-6.86
CC(C)(C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707490	0	38	0.0	-11.27	311.34	5.07	-6.20
O=C1NCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707491	0	29	0.0	-23.95	264.84	-0.93	-24.88
CC(C#N)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707492	0	31	0.0	-17.47	285.82	3.02	-14.45
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(F)F	REAL250004707493	0	25	0.0	-18.32	248.80	2.23	-16.09
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC(O)=C1	REAL250004707494	0	31	0.0	-14.15	284.06	2.01	-12.14
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CCOC1	REAL250004707495	0	28	0.0	-13.69	243.99	1.14	-12.55
CC1=NOC(C)=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707496	0	32	0.0	-13.69	280.19	3.79	-9.90
COC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707497	0	35	0.0	-16.39	302.58	2.25	-14.14
CC(C)(C)SCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707498	0	36	0.0	-11.47	314.18	5.05	-6.42
CN1N=CC=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707499	0	33	0.0	-14.14	294.79	3.18	-10.96
CN1C=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707500	0	30	0.0	-16.92	275.90	2.58	-14.34
CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCC1	REAL250004707501	0	33	0.0	-10.84	268.79	4.38	-6.46
NC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CC=N1	REAL250004707502	0	31	0.0	-13.96	283.08	1.84	-12.12
C=CCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707503	0	36	0.0	-11.68	311.91	5.51	-6.17
O=C(CC1CC1)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707504	0	32	0.0	-18.53	288.03	4.35	-14.18
CC(C)CC(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707505	0	38	0.0	-10.86	305.91	5.03	-5.83
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCC1	REAL250004707506	0	32	0.0	-17.79	283.90	4.10	-13.69
COC(=O)C1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004707507	0	33	0.0	-16.26	290.08	5.04	-11.22
NC1=CC=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707508	0	30	0.0	-16.92	278.18	0.90	-16.02
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOC1CCCC1	REAL250004707509	0	37	0.0	-13.11	311.17	4.64	-8.47
COC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707510	0	35	0.0	-16.39	302.58	2.25	-14.14
O=C1C2=CC=CC=C2S(=O)(=O)N1CN1C=CC=N1	REAL250004707511	0	27	0.0	-16.47	254.18	2.71	-13.76
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=NC=C1	REAL250004707512	0	32	0.0	-13.30	289.40	3.86	-9.44
CC1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCO1	REAL250004707513	0	37	0.0	-12.24	303.27	3.37	-8.87
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004707514	0	29	0.0	-13.20	274.40	3.12	-10.08
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC(F)(F)F	REAL250004707515	0	26	0.0	-11.28	252.74	2.99	-8.29
CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707516	0	30	0.0	-13.14	266.23	2.58	-10.56
CC1CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707517	0	34	0.0	-13.99	289.38	3.50	-10.49
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004707518	0	29	0.0	-13.20	274.40	3.12	-10.08
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCCC1	REAL250004707519	0	35	0.0	-17.78	301.03	4.71	-13.07
COC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCCC1	REAL250004707520	0	37	0.0	-12.10	290.99	4.34	-7.76
COCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707521	0	29	0.0	-21.40	269.80	2.17	-19.23
CC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707522	0	28	0.0	-16.13	264.59	0.49	-15.64
CCCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707523	0	41	0.0	-11.46	342.10	6.51	-4.95
COCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707524	0	34	0.0	-14.71	299.85	1.87	-12.84
CC1=NC(C)=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707525	0	32	0.0	-16.28	286.37	1.10	-15.18
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707526	0	28	0.0	-18.65	265.12	-2.19	-20.84
CC1(C(=O)CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004707527	0	32	0.0	-17.46	285.59	3.96	-13.50
CCN1N=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707528	0	32	0.0	-15.48	285.46	3.97	-11.51
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004707529	0	27	0.0	-13.97	252.87	1.36	-12.61
CN1N=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707530	0	28	0.0	-17.89	264.63	0.64	-17.25
COC(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707531	0	30	0.0	-13.25	264.68	2.09	-11.16
CC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707532	0	34	0.0	-17.37	294.14	3.81	-13.56
COCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707533	0	33	0.0	-12.37	289.78	2.46	-9.91
CC(C)(C#N)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707534	0	33	0.0	-15.70	289.13	3.89	-11.81
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCF	REAL250004707535	0	29	0.0	-12.26	262.70	3.53	-8.73
CC(C)SCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707536	0	33	0.0	-11.43	297.59	4.57	-6.86
N#CC[C@@H](O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707537	0	28	0.0	-20.75	263.39	0.34	-20.41
CN1C=NC=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707538	0	33	0.0	-15.88	294.30	4.74	-11.14
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004707539	0	25	0.0	-14.43	251.78	1.51	-12.92
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004707540	0	25	0.0	-15.83	251.67	1.24	-14.59
C=C(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707541	0	30	0.0	-11.37	269.07	3.84	-7.53
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCCCF	REAL250004707542	0	32	0.0	-13.19	284.20	4.31	-8.88
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC(=O)CC1	REAL250004707543	0	35	0.0	-14.79	293.52	4.12	-10.67
CCOC1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707544	0	37	0.0	-12.35	316.15	3.85	-8.50
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004707545	0	27	0.0	-15.98	252.93	1.27	-14.71
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CSC=N1	REAL250004707546	0	29	0.0	-13.93	278.82	2.65	-11.28
O=C1NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004707547	0	26	0.0	-15.87	263.64	-0.51	-16.38
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NNN=C1	REAL250004707548	0	26	0.0	-14.23	246.83	-0.03	-14.26
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CNN=N1	REAL250004707548	1	26	0.0	-17.76	246.94	0.04	-17.72
CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707549	0	29	0.0	-16.67	269.39	3.04	-13.63
O=C1CCCN1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707550	0	31	0.0	-19.08	273.84	2.76	-16.32
CC1(C)OCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707551	0	35	0.0	-14.53	301.95	2.33	-12.20
O=C1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CN1	REAL250004707552	0	31	0.0	-15.83	271.12	0.12	-15.71
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004707553	0	25	0.0	-13.63	250.74	0.81	-12.82
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004707554	0	29	0.0	-13.77	269.50	3.02	-10.75
CC(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707555	0	30	0.0	-12.24	266.41	0.10	-12.14
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCOC1	REAL250004707556	0	34	0.0	-12.53	289.79	2.66	-9.87
COC(=O)C(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707557	0	35	0.0	-16.73	307.39	3.91	-12.82
CCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707558	0	33	0.0	-19.78	294.67	1.23	-18.55
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004707559	0	27	0.0	-11.58	263.01	3.81	-7.77
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1=CON=C1	REAL250004707560	0	32	0.0	-16.01	291.00	3.81	-12.20
CC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707561	0	32	0.0	-14.68	289.60	3.66	-11.02
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CCCCC1	REAL250004707562	0	37	0.0	-11.34	310.31	5.85	-5.49
C=CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707563	0	33	0.0	-11.61	290.41	4.73	-6.88
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC(F)=C(F)F	REAL250004707564	0	27	0.0	-11.18	265.38	3.45	-7.73
CC1=NC=CN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707565	0	33	0.0	-14.57	294.75	4.24	-10.33
CC1=[NH+]C=CN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707565	1	34	1.0	-35.35	298.18	4.71	-30.64
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004707566	0	29	0.0	-17.64	274.41	2.99	-14.65
C[N@@H+]1CCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707567	0	36	1.0	-40.03	284.97	4.03	-36.00
C[N@H+]1CCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707567	1	36	1.0	-40.41	285.02	3.77	-36.64
CN1CCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707567	1	35	0.0	-12.02	285.16	2.57	-9.45
CC(=O)CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707568	0	37	0.0	-17.37	322.19	4.86	-12.51
C[N@@H+]1CCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707569	0	36	1.0	-40.03	284.97	4.03	-36.00
C[N@H+]1CCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707569	1	36	1.0	-40.41	285.02	3.77	-36.64
CN1CCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707569	1	35	0.0	-12.02	285.16	2.57	-9.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004707570	0	29	0.0	-13.77	269.50	3.02	-10.75
N#CC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707571	0	31	0.0	-14.31	293.89	5.25	-9.06
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CN=C1	REAL250004707572	0	32	0.0	-13.30	289.35	3.85	-9.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCOCC1	REAL250004707573	0	37	0.0	-12.65	306.44	3.40	-9.25
CC1=NON=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707574	0	28	0.0	-17.52	260.32	1.50	-16.02
CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CO1	REAL250004707575	0	29	0.0	-17.00	270.43	0.22	-16.78
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCC1O	REAL250004707576	0	37	0.0	-13.00	298.80	1.85	-11.15
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N1	REAL250004707577	0	29	0.0	-20.41	269.03	2.21	-18.20
CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NN1	REAL250004707577	1	29	0.0	-18.26	269.62	1.82	-16.44
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC(O)CC1	REAL250004707578	0	37	0.0	-13.36	302.02	1.67	-11.69
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=NNN=C1	REAL250004707579	0	29	0.0	-14.20	268.31	0.69	-13.51
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CNN=N1	REAL250004707579	1	29	0.0	-18.30	268.40	0.77	-17.53
COCC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCC1	REAL250004707580	0	37	0.0	-11.40	300.57	4.55	-6.85
C#CCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707581	0	26	0.0	-14.56	245.77	1.27	-13.29
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCOCC1	REAL250004707582	0	37	0.0	-12.65	306.44	3.40	-9.25
CC1=NOC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707583	0	29	0.0	-14.29	263.67	2.84	-11.45
O=C1NCCC1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707584	0	34	0.0	-18.17	294.48	0.92	-17.25
CCC1=NOC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707585	0	32	0.0	-13.98	290.29	3.86	-10.12
COC1(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)CCC1	REAL250004707586	0	37	0.0	-11.62	310.02	3.49	-8.13
C=CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707587	0	31	0.0	-13.33	279.13	3.15	-10.18
CC1=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)SN=N1	REAL250004707588	0	28	0.0	-14.00	267.42	2.13	-11.87
O=C1CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707589	0	30	0.0	-20.14	269.74	3.61	-16.53
CN1C=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707590	0	30	0.0	-17.73	271.15	3.27	-14.46
CN1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)OC1=O	REAL250004707591	0	32	0.0	-22.98	286.32	2.09	-20.89
CCOC1CC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707592	0	34	0.0	-11.26	289.17	2.99	-8.27
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NC=N1	REAL250004707593	0	31	0.0	-15.76	284.49	3.46	-12.30
CN1N=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707594	0	29	0.0	-15.72	269.89	1.07	-14.65
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004707595	0	25	0.0	-15.83	251.67	1.24	-14.59
O=C1NCCC1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707596	0	34	0.0	-18.17	294.48	0.92	-17.25
NC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707597	0	32	0.0	-12.96	288.12	2.73	-10.23
CC(C)(C)CCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707598	0	39	0.0	-11.93	316.11	3.26	-8.67
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004707599	0	30	0.0	-13.02	274.41	4.09	-8.93
COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707600	0	26	0.0	-16.90	247.53	2.13	-14.77
CC(C)(C)CC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707601	0	37	0.0	-16.98	310.30	4.70	-12.28
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CNN=C1	REAL250004707602	0	30	0.0	-14.18	274.37	2.10	-12.08
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004707603	0	27	0.0	-15.98	252.93	1.27	-14.71
CC(C)=CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707604	0	30	0.0	-12.04	265.29	3.85	-8.19
CC1=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)SC=N1	REAL250004707605	0	29	0.0	-13.25	271.76	2.72	-10.53
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC(O)C1	REAL250004707606	0	37	0.0	-13.45	299.85	1.81	-11.64
CC1=NC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707607	0	32	0.0	-14.56	281.62	3.95	-10.61
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOC1CCC1	REAL250004707608	0	34	0.0	-12.97	293.37	3.98	-8.99
O=C1NCCN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707609	0	33	0.0	-21.83	293.17	0.54	-21.29
CCOC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCC	REAL250004707610	0	37	0.0	-15.16	311.20	3.66	-11.50
CCCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707611	0	31	0.0	-18.10	278.58	3.58	-14.52
CCC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707612	0	37	0.0	-17.48	308.36	4.30	-13.18
CN1N=NC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707613	0	29	0.0	-16.35	262.82	1.35	-15.00
CN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707614	0	30	0.0	-20.46	269.45	1.54	-18.92
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004707615	0	26	0.0	-15.73	248.01	2.18	-13.55
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCC1	REAL250004707616	0	31	0.0	-12.06	271.54	1.94	-10.12
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCCC1	REAL250004707617	0	34	0.0	-12.01	283.17	2.43	-9.58
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004707618	0	29	0.0	-16.15	270.26	4.27	-11.88
CC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707619	0	29	0.0	-15.79	269.95	3.05	-12.74
CN1N=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707620	0	29	0.0	-15.72	269.89	1.07	-14.65
CC(C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707621	0	35	0.0	-11.31	295.17	4.67	-6.64
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NC=C1F	REAL250004707622	0	29	0.0	-13.46	269.37	3.26	-10.20
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC(F)(F)Cl	REAL250004707623	0	26	0.0	-10.99	263.05	3.44	-7.55
CCC(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707624	0	30	0.0	-13.52	264.01	0.85	-12.67
CCCC(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707625	0	33	0.0	-13.39	285.50	1.62	-11.77
CC(C)C(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707626	0	33	0.0	-12.33	277.83	1.34	-10.99
COC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707627	0	30	0.0	-15.73	280.95	0.46	-15.27
CC(C)OC1CC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707628	0	37	0.0	-13.90	310.02	3.75	-10.15
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CCCCC1	REAL250004707629	0	37	0.0	-11.34	310.31	5.85	-5.49
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1(O)CCC1	REAL250004707630	0	31	0.0	-12.24	265.49	0.94	-11.30
CC1=NN(C)C=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707631	0	33	0.0	-15.35	289.26	3.19	-12.16
CC1(C)CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707632	0	39	0.0	-10.91	314.32	5.57	-5.34
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004707633	0	30	0.0	-14.93	275.50	2.85	-12.08
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CN=CS1	REAL250004707634	0	29	0.0	-13.04	279.28	2.86	-10.18
CC1(C)CCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1=O	REAL250004707635	0	35	0.0	-16.68	297.40	3.90	-12.78
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1(O)CCC1	REAL250004707636	0	34	0.0	-12.96	290.65	1.49	-11.47
CCC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707637	0	37	0.0	-17.48	308.36	4.30	-13.18
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC(F)(F)F	REAL250004707638	0	29	0.0	-13.83	274.24	3.77	-10.06
CCC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OC	REAL250004707639	0	33	0.0	-11.85	282.21	3.05	-8.80
COC(CC(C)C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707640	0	39	0.0	-12.21	322.15	4.00	-8.21
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1(F)CCOCC1	REAL250004707641	0	34	0.0	-13.44	283.99	2.73	-10.71
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCC1CCC1	REAL250004707642	0	37	0.0	-12.83	314.43	4.69	-8.14
O=C1C2=CC=CC=C2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004707643	0	31	0.0	-12.72	272.49	0.50	-12.22
CN1C=NC=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707644	0	33	0.0	-15.88	294.30	4.74	-11.14
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CCCC1	REAL250004707645	0	31	0.0	-11.35	271.26	4.56	-6.79
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1CCOC1	REAL250004707646	0	37	0.0	-13.36	310.05	3.40	-9.96
CS(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707647	0	28	0.0	-19.93	267.37	0.41	-19.52
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC(F)(F)Cl	REAL250004707648	0	26	0.0	-10.99	263.05	3.44	-7.55
CC(C)(CCN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004707649	0	39	0.0	-11.25	313.54	5.52	-5.73
CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=N1	REAL250004707650	0	32	0.0	-13.90	289.47	3.69	-10.21
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CS1	REAL250004707651	0	30	0.0	-11.92	284.88	4.61	-7.31
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004707652	0	25	0.0	-13.63	250.74	0.81	-12.82
O=C1C2=CC=CC=C2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004707653	0	24	0.0	-10.60	256.46	3.50	-7.10
COC(=O)C=C(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707654	0	33	0.0	-14.16	298.26	3.78	-10.38
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004707655	0	25	0.0	-14.43	251.78	1.51	-12.92
C[N@@H+]1CCC[C@@H]1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707656	0	36	1.0	-39.93	285.30	4.01	-35.92
C[N@H+]1CCC[C@@H]1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707656	1	36	1.0	-32.86	284.57	4.65	-28.21
CN1CCC[C@@H]1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707656	1	35	0.0	-12.01	285.29	2.67	-9.34
O=C1C2=CC=CC=C2S(=O)(=O)N1CN1C=C(Cl)C=N1	REAL250004707657	0	27	0.0	-15.26	271.24	3.22	-12.04
N#CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CCCC1	REAL250004707658	0	34	0.0	-17.42	287.60	4.67	-12.75
CC(C)(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707659	0	33	0.0	-12.04	283.00	0.63	-11.41
O=C1CC[C@@H](CN2C(=O)C3=CC=CC=C3S2(=O)=O)N1	REAL250004707660	0	31	0.0	-18.71	270.60	1.28	-17.43
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004707661	0	30	0.0	-11.23	260.97	3.91	-7.32
O=C1C2=CC=CC=C2S(=O)(=O)N1CCOCCO	REAL250004707662	0	31	0.0	-15.37	277.61	-0.51	-15.88
C=C(Cl)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707663	0	24	0.0	-12.98	241.07	2.91	-10.07
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CN=CS1	REAL250004707664	0	26	0.0	-13.48	257.78	2.10	-11.38
CCC(CC)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707665	0	35	0.0	-11.03	285.21	4.77	-6.26
CCC(C)(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707666	0	38	0.0	-11.15	304.07	4.77	-6.38
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC2CC2C1	REAL250004707667	0	37	0.0	-11.07	297.66	5.61	-5.46
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCCCO1	REAL250004707668	0	37	0.0	-12.88	309.13	3.76	-9.12
CC(C)(C)SCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707669	0	36	0.0	-11.47	314.18	5.05	-6.42
O=C1C2=CC=CC=C2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004707670	0	24	0.0	-10.60	256.46	3.50	-7.10
CC(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707671	0	29	0.0	-15.38	267.67	3.28	-12.10
CC(C)C(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707672	0	33	0.0	-12.33	277.83	1.34	-10.99
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1COCOC1	REAL250004707673	0	32	0.0	-14.09	272.83	1.18	-12.91
CN1CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1=O	REAL250004707674	0	34	0.0	-20.94	290.87	3.63	-17.31
CC1CCCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707675	0	39	0.0	-10.97	308.59	5.83	-5.14
N#CCC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004707676	0	31	0.0	-17.51	273.90	4.75	-12.76
NC1=NC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707677	0	31	0.0	-13.25	271.99	2.47	-10.78
CC(C)(CO)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707678	0	33	0.0	-11.96	270.11	0.81	-11.15
CN1C=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707679	0	30	0.0	-17.19	275.09	4.15	-13.04
CC(C)CC(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707680	0	35	0.0	-15.58	300.52	4.36	-11.22
CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CN1	REAL250004707681	0	30	0.0	-18.26	274.37	2.30	-15.96
CC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N1	REAL250004707681	1	30	0.0	-15.51	274.39	2.27	-13.24
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004707682	0	26	0.0	-13.97	257.83	2.68	-11.29
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CC=N1	REAL250004707683	0	32	0.0	-14.38	288.70	3.85	-10.53
CCOC(=O)C=CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707684	0	33	0.0	-16.32	303.72	4.16	-12.16
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1CCC1	REAL250004707685	0	36	0.0	-11.45	304.34	5.47	-5.98
COCC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OC	REAL250004707686	0	34	0.0	-14.30	295.34	1.59	-12.71
CC1=CN=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707687	0	32	0.0	-14.92	282.97	3.88	-11.04
CN1C=C(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)N=N1	REAL250004707688	0	32	0.0	-19.32	291.30	2.10	-17.22
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC(=O)NC=C1	REAL250004707689	0	30	0.0	-21.11	277.71	1.77	-19.34
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004707690	0	26	0.0	-13.97	257.83	2.68	-11.29
CCCC(C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707691	0	41	0.0	-11.32	334.90	6.08	-5.24
CC(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707692	0	30	0.0	-12.24	266.41	0.10	-12.14
N#CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707693	0	27	0.0	-18.03	255.46	3.12	-14.91
COC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCC1	REAL250004707694	0	37	0.0	-11.95	306.65	4.39	-7.56
CC1(C)CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707695	0	36	0.0	-11.11	301.26	5.01	-6.10
CCOC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004707696	0	37	0.0	-11.60	311.85	4.86	-6.74
C#CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707697	0	29	0.0	-15.38	272.01	3.11	-12.27
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NNC=N1	REAL250004707698	0	26	0.0	-18.59	247.63	1.97	-16.62
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NN=CN1	REAL250004707698	1	26	0.0	-19.34	247.04	2.36	-16.98
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC=CC1	REAL250004707699	0	31	0.0	-11.59	265.72	4.35	-7.24
CC1(C)CC(N2C(=O)C3=CC=CC=C3S2(=O)=O)CO1	REAL250004707700	0	34	0.0	-12.99	278.02	3.91	-9.08
CC(C)=CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707701	0	33	0.0	-11.42	286.15	4.58	-6.84
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCC1	REAL250004707702	0	33	0.0	-11.44	282.80	4.69	-6.75
CC1(CN2C(=O)C3=CC=CC=C3S2(=O)=O)COC1	REAL250004707703	0	31	0.0	-11.99	263.36	2.19	-9.80
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004707704	0	29	0.0	-16.66	269.95	3.01	-13.65
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)S1	REAL250004707705	0	28	0.0	-16.79	274.22	1.67	-15.12
CC1=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CC=N1	REAL250004707706	0	32	0.0	-13.49	289.51	3.71	-9.78
CC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707707	0	29	0.0	-16.36	270.43	0.45	-15.91
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC2CC2C1	REAL250004707708	0	34	0.0	-11.36	285.20	5.19	-6.17
CC(Cl)=CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707709	0	27	0.0	-11.46	261.14	3.69	-7.77
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1=COC=C1	REAL250004707710	0	29	0.0	-22.19	277.02	3.01	-19.18
CC(=O)C(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707711	0	34	0.0	-17.30	297.12	3.77	-13.53
CC1=CN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707712	0	29	0.0	-16.97	270.43	0.42	-16.55
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1COCCO1	REAL250004707713	0	32	0.0	-14.07	276.16	1.83	-12.24
CCN(C#N)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707714	0	32	0.0	-15.24	290.00	6.15	-9.09
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NN=CS1	REAL250004707715	0	25	0.0	-17.04	252.25	0.95	-16.09
COC(=O)CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707716	0	35	0.0	-14.92	311.57	4.20	-10.72
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NC(F)=C1	REAL250004707717	0	29	0.0	-14.66	274.34	3.04	-11.62
CCCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707718	0	30	0.0	-12.29	261.49	1.53	-10.76
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCCCC1	REAL250004707719	0	37	0.0	-12.10	304.01	3.18	-8.92
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCOCC1	REAL250004707720	0	35	0.0	-12.89	295.07	0.77	-12.12
CC(C)SCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707721	0	30	0.0	-13.64	276.63	3.78	-9.86
CC1OCCC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707722	0	34	0.0	-11.78	279.13	2.40	-9.38
CC(C)OC(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707723	0	33	0.0	-16.51	294.81	3.58	-12.93
CC1(C)COC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707724	0	37	0.0	-13.99	308.94	3.41	-10.58
CC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)CC(C)(C)C	REAL250004707725	0	41	0.0	-10.74	315.27	5.73	-5.01
CC1=NC=CN=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707726	0	31	0.0	-14.50	271.69	1.66	-12.84
COC1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707727	0	34	0.0	-13.32	294.24	2.90	-10.42
CCCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707728	0	30	0.0	-12.29	261.49	1.53	-10.76
C=CCOCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707729	0	28	0.0	-12.50	252.90	1.31	-11.19
O=C1C2=CC=CC=C2S(=O)(=O)N1CC[NH+]1CCCC1	REAL250004707730	0	36	1.0	-39.31	297.03	4.33	-34.98
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1CCCC1	REAL250004707730	1	35	0.0	-11.52	292.47	1.67	-9.85
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1CCOCC1	REAL250004707731	0	36	0.0	-12.60	301.45	0.34	-12.26
CC[NH+](CC)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707732	0	38	1.0	-39.37	302.40	4.25	-35.12
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CC=N1	REAL250004707733	0	32	0.0	-14.38	288.70	3.85	-10.53
CC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(C)(C)C	REAL250004707734	0	38	0.0	-10.59	297.06	4.52	-6.07
CC1(C)COC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707735	0	37	0.0	-13.99	308.94	3.41	-10.58
CC(C(=O)C(C)(C)C)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707736	0	37	0.0	-17.09	303.71	5.32	-11.77
CC(C)COCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707737	0	33	0.0	-12.14	281.60	2.22	-9.92
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1CC1	REAL250004707738	0	33	0.0	-11.56	287.71	4.95	-6.61
CN1N=NN=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707739	0	31	0.0	-18.94	283.78	1.59	-17.35
CC(CN1C(=O)C2=CC=CC=C2S1(=O)=O)C(C)(C)C	REAL250004707740	0	38	0.0	-10.59	297.06	4.52	-6.07
CC1=NOC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707741	0	29	0.0	-14.29	263.67	2.84	-11.45
CC(C)C(O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707742	0	36	0.0	-11.74	301.24	1.64	-10.10
O=C(OCN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CCC1	REAL250004707743	0	33	0.0	-15.05	288.31	4.21	-10.84
O=C1C2=CC=CC=C2S(=O)(=O)N1COC1CCCOC1	REAL250004707744	0	35	0.0	-13.37	295.73	0.82	-12.55
CC1=NSC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707745	0	29	0.0	-13.61	279.57	3.27	-10.34
C=CC=CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707746	0	31	0.0	-11.83	282.67	4.59	-7.24
O=C1OCCN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707747	0	32	0.0	-20.10	289.41	1.98	-18.12
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=NN=N1	REAL250004707748	0	28	0.0	-18.60	264.03	2.03	-16.57
CN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707749	0	30	0.0	-20.46	269.45	1.54	-18.92
CC(C)C(=O)N(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707750	0	36	0.0	-18.44	301.07	3.23	-15.21
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NOCC1	REAL250004707751	0	28	0.0	-19.43	257.75	1.69	-17.74
CN1N=CC=C1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707752	0	33	0.0	-14.14	294.79	3.18	-10.96
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CC1=CON=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707754	0	29	0.0	-14.97	263.66	2.82	-12.15
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CC(F)(F)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707770	0	32	0.0	-15.26	288.73	4.29	-10.97
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CC1=NC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707777	0	32	0.0	-14.56	281.62	3.95	-10.61
CCOCCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707778	0	37	0.0	-14.64	321.71	2.83	-11.81
CCC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707779	0	32	0.0	-15.98	291.92	1.21	-14.77
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O=C1C2=CC=CC=C2S(=O)(=O)N1CCCOC1CCC1	REAL250004707785	0	37	0.0	-13.36	317.28	4.04	-9.32
C=C(C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707786	0	33	0.0	-11.77	290.53	4.61	-7.16
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCN1C=NC=N1	REAL250004707787	0	32	0.0	-19.50	291.78	5.05	-14.45
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CC1=NC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=N1	REAL250004707790	0	31	0.0	-14.25	284.50	2.84	-11.41
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CC(=O)OCC#CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707828	0	31	0.0	-17.24	297.71	4.31	-12.93
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CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=CS1	REAL250004707830	0	29	0.0	-15.10	279.57	2.58	-12.52
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CC1(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004707834	0	33	0.0	-11.36	282.57	4.52	-6.84
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CC(=O)CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707837	0	35	0.0	-15.75	310.93	3.31	-12.44
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CC1(C)CCOC1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707842	0	37	0.0	-13.13	303.86	3.53	-9.60
CN1C=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004707843	0	30	0.0	-17.19	275.09	4.15	-13.04
CC(CC(F)F)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707844	0	32	0.0	-13.73	279.79	4.01	-9.72
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CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004707846	0	28	0.0	-17.27	264.60	0.40	-16.87
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NC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707848	0	27	0.0	-18.72	258.45	-4.80	-23.52
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CC1=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)N(C)N=C1	REAL250004707858	0	33	0.0	-13.73	282.11	3.17	-10.56
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CC1CCC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004707902	0	36	0.0	-10.99	294.26	5.31	-5.68
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CC(CCN1C(=O)C2=CC=CC=C2S1(=O)=O)C(F)F	REAL250004707907	0	32	0.0	-13.22	285.08	4.11	-9.11
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CCCCC(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707910	0	36	0.0	-13.37	307.00	2.40	-10.97
CC1CCOC1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707911	0	37	0.0	-12.27	305.50	3.34	-8.93
CC(C)CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707912	0	39	0.0	-12.81	326.79	4.67	-8.14
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CCCCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707915	0	34	0.0	-18.23	300.08	4.36	-13.87
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CC(C)OCC(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707923	0	37	0.0	-15.61	318.99	1.09	-14.52
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CC1=NSC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004707926	0	28	0.0	-14.30	274.67	2.15	-12.15
CCCCC(=O)OCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707927	0	35	0.0	-16.06	305.28	4.66	-11.40
CCCC(O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004707928	0	33	0.0	-13.39	285.50	1.62	-11.77
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CC1CCC(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004707930	0	37	0.0	-12.35	312.34	3.75	-8.60
CN1C=C(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)N=N1	REAL250004707931	0	32	0.0	-19.32	291.30	2.10	-17.22
CC1(C)CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004707932	0	34	0.0	-19.35	299.46	3.06	-16.29
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CC(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707950	0	32	0.0	-12.44	260.97	3.90	-8.54
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N#CCNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707994	0	31	0.0	-18.37	286.03	0.93	-17.44
O=C1C2=CC=CC=C2CS(=O)(=O)N1C1C=CCCC1	REAL250004707995	0	34	0.0	-12.92	275.21	4.99	-7.93
CN1N=NN=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707996	0	31	0.0	-21.41	274.90	1.70	-19.71
CCC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707997	0	31	0.0	-19.93	269.81	3.59	-16.34
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCN1C=NC=N1	REAL250004707998	0	32	0.0	-18.44	283.23	5.08	-13.36
C[Si](C)(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004707999	0	35	0.0	-12.15	290.00	7.13	-5.02
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCCCC1	REAL250004708000	0	39	0.0	-12.17	302.59	5.77	-6.40
CC1=NON=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708001	0	31	0.0	-18.72	276.41	2.24	-16.48
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCOCCO	REAL250004708002	0	34	0.0	-16.45	289.26	0.63	-15.82
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CC=NO1	REAL250004708003	0	29	0.0	-16.23	260.38	3.24	-12.99
O=C(CN1C(=O)C2=CC=CC=C2CS1(=O)=O)C1CC1	REAL250004708004	0	32	0.0	-19.83	280.64	4.37	-15.46
CC(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708005	0	34	0.0	-15.56	291.45	4.16	-11.40
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCOCC1	REAL250004708006	0	37	0.0	-13.59	293.61	3.35	-10.24
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCCO	REAL250004708007	0	30	0.0	-15.23	259.00	0.07	-15.16
COC(=O)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708008	0	35	0.0	-16.93	303.04	4.22	-12.71
CSCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708009	0	33	0.0	-14.04	292.31	4.64	-9.40
COCCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708010	0	39	0.0	-14.24	324.25	4.04	-10.20
CC1=CN=C(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)O1	REAL250004708011	0	32	0.0	-19.50	283.39	1.24	-18.26
CN1N=CN=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708012	0	32	0.0	-17.54	273.26	3.87	-13.67
CC1(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)COC1	REAL250004708013	0	34	0.0	-12.87	277.46	2.43	-10.44
CCSCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708014	0	33	0.0	-14.06	292.28	4.74	-9.32
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCOC1	REAL250004708015	0	34	0.0	-13.72	276.12	2.65	-11.07
CC(C)OCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708016	0	39	0.0	-14.06	323.38	4.19	-9.87
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CCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708018	0	35	0.0	-12.97	290.59	4.99	-7.98
C=CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708019	0	30	0.0	-13.19	260.39	3.97	-9.22
CON(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708020	0	34	0.0	-16.60	296.90	2.17	-14.43
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COC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708022	0	29	0.0	-19.31	260.26	2.91	-16.40
CCOC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708023	0	32	0.0	-15.38	282.89	3.79	-11.59
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CCOCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708025	0	36	0.0	-14.20	303.11	3.44	-10.76
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COCCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708027	0	37	0.0	-15.55	311.51	3.01	-12.54
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1(CO)COC1	REAL250004708028	0	35	0.0	-15.12	286.85	0.20	-14.92
C=C(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708029	0	30	0.0	-12.51	258.06	3.88	-8.63
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCCOC1	REAL250004708030	0	37	0.0	-13.25	293.57	3.42	-9.83
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCCF	REAL250004708031	0	29	0.0	-13.96	254.17	3.54	-10.42
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC1	REAL250004708032	0	30	0.0	-13.49	257.74	4.24	-9.25
COCCC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708033	0	35	0.0	-19.42	303.48	2.66	-16.76
N#CC=CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708034	0	28	0.0	-15.60	260.79	3.78	-11.82
CSCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708035	0	33	0.0	-14.04	292.31	4.64	-9.40
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC=CCl	REAL250004708036	0	27	0.0	-12.62	256.52	3.79	-8.83
N#CC1(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)CC1	REAL250004708037	0	31	0.0	-13.71	273.62	4.61	-9.10
CN1N=CC=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708038	0	33	0.0	-15.66	282.75	3.33	-12.33
COCC#CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708039	0	32	0.0	-16.69	288.00	3.18	-13.51
COCCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708040	0	37	0.0	-15.55	311.51	3.01	-12.54
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=NC=CS1	REAL250004708041	0	29	0.0	-16.20	270.76	2.82	-13.38
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC1	REAL250004708042	0	30	0.0	-13.49	257.74	4.24	-9.25
CCCCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708043	0	41	0.0	-12.84	333.57	6.53	-6.31
COC(=O)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708044	0	35	0.0	-16.93	303.04	4.22	-12.71
CC(C)(C)OCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708045	0	39	0.0	-13.05	312.18	4.91	-8.14
C=C(CC)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708046	0	33	0.0	-12.06	274.71	4.68	-7.38
CN1C=C(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)N=N1	REAL250004708047	0	32	0.0	-20.82	282.76	2.18	-18.64
C=CCCC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708048	0	35	0.0	-19.49	304.12	4.92	-14.57
C=CCCC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708049	0	35	0.0	-19.49	304.12	4.92	-14.57
CC#CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708050	0	31	0.0	-15.10	275.18	4.88	-10.22
CC(C)(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708051	0	36	0.0	-14.12	295.97	1.43	-12.69
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CCC=CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708053	0	36	0.0	-13.12	303.15	5.59	-7.53
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COC(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708055	0	33	0.0	-13.65	277.48	2.85	-10.80
CC(C)(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708056	0	36	0.0	-14.12	295.97	1.43	-12.69
CCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708057	0	35	0.0	-12.97	290.59	4.99	-7.98
N#CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708058	0	30	0.0	-17.49	268.43	3.92	-13.57
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCC1CCCO1	REAL250004708059	0	37	0.0	-14.32	303.79	3.79	-10.53
CC(C)(C)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708060	0	41	0.0	-12.73	324.31	5.88	-6.85
COC(C)(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708061	0	39	0.0	-14.96	310.87	3.48	-11.48
COCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708062	0	33	0.0	-14.28	281.25	2.48	-11.80
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCCC1	REAL250004708063	0	36	0.0	-12.40	286.09	5.35	-7.05
COCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708064	0	30	0.0	-13.53	256.03	2.83	-10.70
C=CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708065	0	30	0.0	-13.19	260.39	3.97	-9.22
CC(C)(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708066	0	38	0.0	-12.64	302.81	5.09	-7.55
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCC1CC1	REAL250004708067	0	33	0.0	-13.20	278.92	5.00	-8.20
CN1N=CC=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708068	0	33	0.0	-15.66	282.75	3.33	-12.33
CC(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708069	0	34	0.0	-15.56	291.45	4.16	-11.40
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCC1OCCO1	REAL250004708070	0	35	0.0	-15.55	295.09	2.30	-13.25
C=C(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708071	0	33	0.0	-13.06	282.00	4.63	-8.43
CC(C)SCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708072	0	36	0.0	-14.03	310.55	5.38	-8.65
CC(C)(C)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708073	0	41	0.0	-12.73	324.31	5.88	-6.85
O=C1NCC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)O1	REAL250004708074	0	32	0.0	-20.76	275.92	0.34	-20.42
CC(C#N)OCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708075	0	34	0.0	-17.62	297.48	4.22	-13.40
O=C(CN1C(=O)C2=CC=CC=C2CS1(=O)=O)C(F)F	REAL250004708076	0	28	0.0	-19.96	261.53	3.01	-16.95
CN1C=CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004708077	0	33	0.0	-18.36	288.08	3.39	-14.97
C=CCCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708078	0	39	0.0	-13.04	324.89	6.31	-6.73
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CC(C)CC(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708080	0	41	0.0	-11.96	317.31	5.88	-6.08
O=C(CN1C(=O)C2=CC=CC=C2CS1(=O)=O)C1CCC1	REAL250004708081	0	35	0.0	-15.60	297.39	4.85	-10.75
CCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708082	0	33	0.0	-13.32	277.88	3.79	-9.53
CC1CCC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)O1	REAL250004708083	0	37	0.0	-13.48	300.85	4.80	-8.68
COCC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708084	0	32	0.0	-23.15	282.53	2.95	-20.20
CC1=NOC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004708085	0	31	0.0	-18.33	277.55	1.30	-17.03
COCCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708086	0	37	0.0	-15.55	311.51	3.01	-12.54
CC1=NN=C(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)O1	REAL250004708087	0	31	0.0	-21.17	278.09	-1.35	-22.52
CC1(C(=O)CN2C(=O)C3=CC=CC=C3CS2(=O)=O)CC1	REAL250004708088	0	35	0.0	-19.62	298.35	4.76	-14.86
CN1N=NC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004708089	0	31	0.0	-20.38	277.58	1.45	-18.93
CC(C)(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708090	0	37	0.0	-15.41	307.63	4.55	-10.86
COCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708091	0	36	0.0	-14.29	302.77	3.28	-11.01
CC(C)(C#N)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708092	0	36	0.0	-15.43	302.09	4.70	-10.73
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCCCF	REAL250004708093	0	32	0.0	-14.05	275.66	4.32	-9.73
CC(C)SCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708094	0	36	0.0	-14.03	310.55	5.38	-8.65
CCOCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708095	0	30	0.0	-14.32	254.31	1.36	-12.96
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CN=NS1	REAL250004708096	0	28	0.0	-14.88	264.36	2.32	-12.56
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CSN=N1	REAL250004708097	0	28	0.0	-17.15	262.98	2.08	-15.07
C=C(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708098	0	33	0.0	-13.06	282.00	4.63	-8.43
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCCCCF	REAL250004708099	0	35	0.0	-14.11	297.16	5.11	-9.00
CCOC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708100	0	32	0.0	-15.38	282.89	3.79	-11.59
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=NSN=C1	REAL250004708101	0	28	0.0	-15.07	262.88	1.59	-13.48
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCC1=CON=C1	REAL250004708102	0	32	0.0	-15.46	282.49	3.85	-11.61
CC(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708103	0	33	0.0	-15.94	279.42	0.89	-15.05
CCCNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708104	0	36	0.0	-17.39	308.19	1.97	-15.42
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CSC=C1	REAL250004708105	0	30	0.0	-13.07	273.71	4.62	-8.45
C=CCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708106	0	36	0.0	-13.13	303.40	5.55	-7.58
CSCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708107	0	27	0.0	-13.18	243.75	3.06	-10.12
CC1=NON=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708108	0	31	0.0	-18.72	276.41	2.24	-16.48
CC1=NC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=CO1	REAL250004708109	0	32	0.0	-17.47	283.21	1.01	-16.46
CC1=NOC=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708110	0	32	0.0	-14.51	278.74	3.74	-10.77
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CN1N=CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004708113	0	32	0.0	-17.61	282.84	1.89	-15.72
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COC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708115	0	29	0.0	-19.31	260.26	2.91	-16.40
CC(C)=CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708116	0	33	0.0	-13.04	278.75	4.60	-8.44
C#CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708117	0	31	0.0	-14.29	274.86	4.70	-9.59
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCOC1CCC1	REAL250004708118	0	37	0.0	-14.79	305.12	5.22	-9.57
CCCC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708119	0	34	0.0	-19.70	291.31	4.35	-15.35
CN1N=NC=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708120	0	32	0.0	-17.25	277.50	2.15	-15.10
CN(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708121	0	33	0.0	-18.07	282.59	2.26	-15.81
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=NOC=C1	REAL250004708122	0	29	0.0	-17.64	260.95	3.00	-14.64
CC1=NOC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=C1	REAL250004708123	0	32	0.0	-16.80	282.38	3.85	-12.95
CN1N=CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004708124	0	32	0.0	-17.61	282.84	1.89	-15.72
CC(C)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708125	0	38	0.0	-12.78	308.14	5.48	-7.30
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCC1(O)CCC1	REAL250004708126	0	37	0.0	-14.38	303.19	2.33	-12.05
CCC(CN1C(=O)C2=CC=CC=C2CS1(=O)=O)OC	REAL250004708127	0	36	0.0	-13.43	295.48	4.13	-9.30
O=C1C2=CC=CC=C2CS(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004708128	0	34	0.0	-14.69	283.80	1.28	-13.41
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CCCC1	REAL250004708129	0	34	0.0	-12.95	283.65	5.34	-7.61
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=NSN=C1	REAL250004708130	0	28	0.0	-15.07	262.88	1.59	-13.48
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CN=NS1	REAL250004708131	0	28	0.0	-14.88	264.36	2.32	-12.56
CC(C)(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708132	0	36	0.0	-14.12	295.97	1.43	-12.69
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCC1	REAL250004708133	0	33	0.0	-12.79	274.26	4.75	-8.04
C=CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708134	0	30	0.0	-13.19	260.39	3.97	-9.22
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCOCCO	REAL250004708135	0	34	0.0	-16.45	289.26	0.63	-15.82
C=C(Cl)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708136	0	27	0.0	-13.06	254.09	3.77	-9.29
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CN=CS1	REAL250004708137	0	29	0.0	-14.48	269.34	2.90	-11.58
CCC(CC)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708138	0	38	0.0	-12.02	290.74	5.50	-6.52
CCC(C)(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708139	0	41	0.0	-12.60	317.03	5.59	-7.01
CC(=O)OCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708140	0	32	0.0	-16.68	279.32	4.25	-12.43
CC(C)C(O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708141	0	36	0.0	-14.19	293.73	1.86	-12.33
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1COCOC1	REAL250004708142	0	35	0.0	-15.36	283.90	2.00	-13.36
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CC=NS1	REAL250004708143	0	29	0.0	-14.65	269.95	3.49	-11.16
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCCC1CCC1	REAL250004708144	0	39	0.0	-13.08	317.01	6.30	-6.78
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CC=NS1	REAL250004708145	0	29	0.0	-14.65	269.95	3.49	-11.16
CC(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708146	0	33	0.0	-15.94	279.42	0.89	-15.05
N#CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708147	0	30	0.0	-17.49	268.43	3.92	-13.57
CC1(C)CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)C1	REAL250004708148	0	39	0.0	-12.60	314.51	5.84	-6.76
C#CCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708149	0	32	0.0	-14.96	283.67	4.32	-10.64
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC=CC1	REAL250004708150	0	34	0.0	-12.86	279.34	5.26	-7.60
CC(C)=CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708151	0	36	0.0	-13.22	298.55	5.35	-7.87
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCC1CCC1	REAL250004708152	0	36	0.0	-13.04	295.51	5.52	-7.52
CC1(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)COC1	REAL250004708153	0	34	0.0	-12.87	277.46	2.43	-10.44
CC1=CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=NO1	REAL250004708154	0	32	0.0	-17.66	282.90	3.83	-13.83
CC1=NC=C(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)O1	REAL250004708155	0	32	0.0	-17.66	282.56	1.24	-16.42
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC2CC2C1	REAL250004708156	0	37	0.0	-12.56	297.51	6.13	-6.43
CC(Cl)=CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708157	0	30	0.0	-13.39	274.85	4.47	-8.92
CC1=CN=C(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)O1	REAL250004708158	0	32	0.0	-19.50	283.39	1.24	-18.26
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=NN=CS1	REAL250004708159	0	28	0.0	-15.96	265.74	1.75	-14.21
CCCOCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708160	0	33	0.0	-14.27	275.80	2.16	-12.11
CC(C)SCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708161	0	33	0.0	-13.47	283.78	4.69	-8.78
CC1OCCC1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708162	0	37	0.0	-13.28	291.03	3.20	-10.08
COC1CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)C1	REAL250004708163	0	37	0.0	-13.50	305.73	3.66	-9.84
CC(CN1C(=O)C2=CC=CC=C2CS1(=O)=O)C(C)(C)C	REAL250004708164	0	41	0.0	-12.19	307.67	5.76	-6.43
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCCC1CC1	REAL250004708165	0	36	0.0	-13.08	300.71	5.77	-7.31
CC1=NOC=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708166	0	32	0.0	-14.51	278.74	3.74	-10.77
CC(C)C(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708167	0	39	0.0	-13.77	314.21	2.43	-11.34
C=CC=CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708168	0	34	0.0	-13.40	295.64	5.39	-8.01
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CN(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708170	0	33	0.0	-18.07	282.59	2.26	-15.81
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=NOCC1	REAL250004708171	0	31	0.0	-16.80	271.45	2.47	-14.33
CC1=CON=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708172	0	32	0.0	-15.03	277.81	3.61	-11.42
CN(C)C(=O)OCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708173	0	34	0.0	-20.40	289.97	2.44	-17.96
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CC(C#N)=CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708175	0	31	0.0	-14.74	278.28	4.30	-10.44
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CC(F)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708177	0	32	0.0	-15.08	274.93	4.25	-10.83
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O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CSC=C1	REAL250004708179	0	30	0.0	-13.07	273.71	4.62	-8.45
O=C1C2=CC=CC=C2CS(=O)(=O)N1C(F)CO	REAL250004708180	0	27	0.0	-16.69	237.49	-0.49	-17.18
C=C(C)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708181	0	36	0.0	-12.94	303.24	5.40	-7.54
CC1=CON=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708182	0	32	0.0	-15.03	277.81	3.61	-11.42
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCOC(F)F	REAL250004708183	0	30	0.0	-14.51	267.63	3.18	-11.33
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCOC1CC1	REAL250004708184	0	34	0.0	-15.44	288.32	4.63	-10.81
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=NON=C1	REAL250004708185	0	28	0.0	-17.84	257.34	1.69	-16.15
COCC(C)=CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708186	0	37	0.0	-14.21	310.16	3.83	-10.38
CN1C=CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004708187	0	33	0.0	-18.36	288.08	3.39	-14.97
NC(=O)NC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708188	0	31	0.0	-26.59	278.82	-0.82	-27.41
CCC(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708189	0	38	0.0	-12.76	304.87	5.35	-7.41
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O=C1C2=CC=CC=C2CS(=O)(=O)N1CC#CC1CC1	REAL250004708191	0	32	0.0	-15.37	286.30	5.70	-9.67
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCC(F)C1	REAL250004708192	0	36	0.0	-12.73	292.54	5.28	-7.45
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCCO1	REAL250004708193	0	34	0.0	-14.74	279.92	3.91	-10.83
COC(=O)N(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708194	0	34	0.0	-18.96	291.85	2.72	-16.24
O=C1C2=CC=CC=C2CS(=O)(=O)N1C[C@H]1COCCO1	REAL250004708195	0	35	0.0	-15.02	288.81	2.71	-12.31
CCC(=O)C(C)=CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708196	0	35	0.0	-16.68	297.14	5.16	-11.52
O=C1C2=CC=CC=C2CS(=O)(=O)N1COCC(F)F	REAL250004708197	0	30	0.0	-16.89	267.32	1.67	-15.22
C[C@@H]1CCC[C@H]1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708198	0	39	0.0	-12.22	306.72	6.02	-6.20
C=CCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708199	0	34	0.0	-13.42	290.78	4.36	-9.06
CC(=O)CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708200	0	37	0.0	-17.98	313.68	4.90	-13.08
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCCCC1CC1	REAL250004708201	0	39	0.0	-12.95	322.20	6.55	-6.40
CC1(CCN2C(=O)C3=CC=CC=C3CS2(=O)=O)CC1	REAL250004708202	0	36	0.0	-13.22	295.20	5.33	-7.89
C#CCNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708203	0	32	0.0	-17.30	292.46	1.71	-15.59
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC(F)C1	REAL250004708204	0	33	0.0	-13.83	278.99	4.77	-9.06
C#CCNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708205	0	32	0.0	-17.30	292.46	1.71	-15.59
CC1=NC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=NO1	REAL250004708206	0	31	0.0	-19.76	277.55	1.20	-18.56
NC1=NN=C(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)O1	REAL250004708207	0	30	0.0	-21.17	271.38	-3.98	-25.15
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1C=CCC1	REAL250004708208	0	34	0.0	-13.29	277.07	5.12	-8.17
C=CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708209	0	33	0.0	-13.00	281.89	4.75	-8.25
C[C@@H]1CCO[C@@H]1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708210	0	37	0.0	-15.60	294.05	4.45	-11.15
C=C(Cl)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708211	0	33	0.0	-13.83	298.91	5.28	-8.55
COCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708212	0	33	0.0	-14.28	281.25	2.48	-11.80
CC(=O)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708213	0	30	0.0	-14.89	272.71	2.61	-12.28
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC1(F)F	REAL250004708214	0	30	0.0	-15.56	269.79	4.39	-11.17
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1C=CCCC1	REAL250004708215	0	37	0.0	-12.78	294.30	5.68	-7.10
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CSN=C1	REAL250004708216	0	29	0.0	-13.83	268.46	3.31	-10.52
CCC=CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708217	0	33	0.0	-12.90	282.40	4.81	-8.09
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC2(CC2)C1	REAL250004708218	0	37	0.0	-12.73	303.19	6.11	-6.62
CC=CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708219	0	33	0.0	-13.20	282.09	4.83	-8.37
CN1C=NN=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708220	0	32	0.0	-17.97	274.51	4.66	-13.31
CCN(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708221	0	36	0.0	-18.08	304.78	3.27	-14.81
N#CSCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708222	0	28	0.0	-14.51	270.51	3.51	-11.00
CC1(CCCN2C(=O)C3=CC=CC=C3CS2(=O)=O)CC1	REAL250004708223	0	39	0.0	-12.96	317.05	6.15	-6.81
CC1(C)CC1CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708224	0	39	0.0	-13.03	319.24	6.14	-6.89
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC#CCO	REAL250004708225	0	29	0.0	-18.07	265.75	0.78	-17.29
C=C(CO)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708226	0	31	0.0	-14.52	265.75	0.75	-13.77
CC1CCC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)C1	REAL250004708227	0	39	0.0	-12.32	306.03	5.98	-6.34
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC1	REAL250004708228	0	30	0.0	-13.49	257.74	4.24	-9.25
CCCCC(O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708229	0	39	0.0	-13.87	317.94	3.76	-10.11
CCCCC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708230	0	37	0.0	-19.77	312.81	5.13	-14.64
C=CCSCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708231	0	31	0.0	-13.41	278.01	4.50	-8.91
CC(C)CSCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708232	0	36	0.0	-12.99	305.51	5.30	-7.69
CCCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708233	0	36	0.0	-13.15	299.38	4.59	-8.56
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CC=NC=N1	REAL250004708234	0	31	0.0	-15.55	273.02	3.72	-11.83
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=NC=CS1	REAL250004708235	0	29	0.0	-16.20	270.76	2.82	-13.38
CCCC(O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004708236	0	36	0.0	-13.89	296.44	2.98	-10.91
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC1	REAL250004708237	0	30	0.0	-13.49	257.74	4.24	-9.25
C=C1CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)C1	REAL250004708238	0	34	0.0	-13.12	287.85	5.24	-7.88
C=C(C)CN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708239	0	35	0.0	-10.38	306.09	2.31	-8.07
CCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708240	0	31	0.0	-11.18	271.77	1.08	-10.10
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC#N)C2=O	REAL250004708241	0	29	0.0	-16.39	271.10	0.83	-15.56
CCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708242	0	34	0.0	-10.85	293.26	1.83	-9.02
C=CCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708243	0	32	0.0	-10.97	284.58	1.64	-9.33
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC(C)C)C2=O	REAL250004708244	0	37	0.0	-10.57	307.68	2.36	-8.21
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC(C)=O)C2=O	REAL250004708245	0	33	0.0	-17.67	295.42	1.19	-16.48
CCCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708246	0	37	0.0	-10.80	314.76	2.61	-8.19
CCCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708247	0	37	0.0	-10.80	314.76	2.61	-8.19
CCCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708248	0	37	0.0	-10.80	314.76	2.61	-8.19
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC(C)C)C2=O	REAL250004708249	0	37	0.0	-10.57	307.68	2.36	-8.21
COC1=CC2=C(C=C1OC)S(=O)(=O)N(C)C2=O	REAL250004708250	0	28	0.0	-11.47	249.40	0.17	-11.30
COC1=CC2=C(C=C1OC)S(=O)(=O)N(C)C2=O	REAL250004708251	0	28	0.0	-11.47	249.40	0.17	-11.30
CCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708252	0	31	0.0	-11.18	271.77	1.08	-10.10
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC#N)C2=O	REAL250004708253	0	29	0.0	-16.39	271.10	0.83	-15.56
C=CCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708254	0	32	0.0	-10.97	284.58	1.64	-9.33
CC#CCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708255	0	33	0.0	-13.21	299.37	2.55	-10.66
C=CCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708256	0	35	0.0	-10.67	306.07	2.39	-8.28
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CCO)C2=O	REAL250004708257	0	32	0.0	-14.08	281.17	-1.92	-16.00
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CCF)C2=O	REAL250004708258	0	31	0.0	-10.85	278.35	1.21	-9.64
C=C(C)CN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708259	0	35	0.0	-10.38	306.09	2.31	-8.07
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC1CC1)C2=O	REAL250004708260	0	35	0.0	-10.99	303.44	2.64	-8.35
C#CCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708261	0	33	0.0	-11.46	299.05	2.35	-9.11
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC1CC1)C2=O	REAL250004708262	0	35	0.0	-10.99	303.44	2.64	-8.35
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CCF)C2=O	REAL250004708263	0	31	0.0	-10.85	278.35	1.21	-9.64
C=CCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708264	0	35	0.0	-10.67	306.07	2.39	-8.28
C#CCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708265	0	33	0.0	-11.46	299.05	2.35	-9.11
C=CCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708266	0	35	0.0	-10.67	306.07	2.39	-8.28
CCCN1C(=O)C2=CC(OC)=C(OC)C=C2S1(=O)=O	REAL250004708267	0	34	0.0	-10.85	293.26	1.83	-9.02
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC1CC1)C2=O	REAL250004708268	0	35	0.0	-10.99	303.44	2.64	-8.35
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC1CC1)C2=O	REAL250004708269	0	35	0.0	-10.99	303.44	2.64	-8.35
CC(=O)CSCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004708270	0	32	0.0	-17.00	302.34	3.86	-13.14
NC(=O)NC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708271	0	30	0.0	-30.05	275.81	-2.01	-32.06
CC1=NN=C(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)O1	REAL250004708272	0	30	0.0	-18.49	275.73	-2.61	-21.10
CNC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708273	0	29	0.0	-20.26	262.19	-0.83	-21.09
CCNC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708274	0	32	0.0	-19.78	283.67	0.01	-19.77
C=CCNC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708275	0	33	0.0	-19.46	296.48	0.57	-18.89
CC(C)OCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708276	0	35	0.0	-13.45	295.41	3.23	-10.22
N#CCCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708277	0	32	0.0	-16.58	287.57	3.49	-13.09
CC(C)OC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708278	0	34	0.0	-16.90	300.14	3.30	-13.60
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCCC1	REAL250004708279	0	38	0.0	-11.63	300.19	4.38	-7.25
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCO	REAL250004708280	0	29	0.0	-14.92	256.64	-1.15	-16.07
C=C(C)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708281	0	29	0.0	-11.53	256.93	2.67	-8.86
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCOCO1	REAL250004708282	0	34	0.0	-14.60	285.22	1.79	-12.81
CCOCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708283	0	32	0.0	-13.76	275.19	2.48	-11.28
CCOC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708284	0	31	0.0	-16.79	279.89	2.58	-14.21
NC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708285	0	26	0.0	-19.93	240.25	-2.31	-22.24
COC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708286	0	28	0.0	-16.98	258.03	1.66	-15.32
CC(C)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708287	0	31	0.0	-11.71	258.54	2.53	-9.18
N#CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708288	0	29	0.0	-17.97	266.07	2.71	-15.26
CN(C)C(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708289	0	32	0.0	-20.40	279.58	1.07	-19.33
CCCNC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708290	0	35	0.0	-19.71	305.17	0.78	-18.93
CC(C)NC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708291	0	35	0.0	-19.83	304.30	0.82	-19.01
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCCO1	REAL250004708292	0	36	0.0	-13.47	295.70	3.42	-10.05
O=C(CN1C(=O)NC2=CC=CC=C2S1(=O)=O)NC1CC1	REAL250004708293	0	33	0.0	-19.76	293.80	0.88	-18.88
C=C(Cl)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708294	0	26	0.0	-12.76	249.99	2.41	-10.35
CC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708295	0	27	0.0	-18.30	247.26	1.52	-16.78
CC(C)(C)C(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708296	0	36	0.0	-17.40	304.64	3.34	-14.06
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=CN=C1	REAL250004708297	0	31	0.0	-13.64	275.83	2.66	-10.98
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004708298	0	28	0.0	-14.81	258.59	2.02	-12.79
O=C1NCC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)O1	REAL250004708299	0	31	0.0	-22.52	274.23	-0.91	-23.43
CC(C)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708300	0	34	0.0	-11.89	284.28	3.48	-8.41
CC1=CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=NO1	REAL250004708301	0	31	0.0	-16.14	280.55	2.59	-13.55
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCO1	REAL250004708302	0	33	0.0	-14.27	277.68	2.65	-11.62
C#CCNC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708303	0	31	0.0	-19.31	289.44	0.51	-18.80
CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708304	0	31	0.0	-12.06	266.71	2.97	-9.09
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCC(F)(F)F	REAL250004708305	0	28	0.0	-11.74	263.34	2.57	-9.17
CC1=NOC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=C1	REAL250004708306	0	31	0.0	-15.25	280.55	2.62	-12.63
CC1=NC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=NO1	REAL250004708307	0	30	0.0	-17.65	275.20	-0.02	-17.67
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC=CCl	REAL250004708308	0	26	0.0	-12.58	253.40	2.59	-9.99
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004708309	0	28	0.0	-16.31	258.61	1.76	-14.55
COCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708310	0	29	0.0	-13.74	253.28	1.53	-12.21
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCO1	REAL250004708311	0	33	0.0	-14.27	277.68	2.65	-11.62
NC(=O)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708312	0	29	0.0	-16.41	261.40	-1.77	-18.18
CC1=NOC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=N1	REAL250004708313	0	30	0.0	-16.11	275.20	0.06	-16.05
O=C(CN1C(=O)NC2=CC=CC=C2S1(=O)=O)N1CCC1	REAL250004708314	0	33	0.0	-21.84	291.40	1.62	-20.22
C[NH+](C)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708315	0	34	1.0	-39.81	281.67	2.73	-37.08
CN(C)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708315	1	33	0.0	-12.31	279.16	0.25	-12.06
COCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708316	0	29	0.0	-13.74	253.28	1.53	-12.21
CC(=O)CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708317	0	33	0.0	-18.72	289.92	2.88	-15.84
CC(=O)CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708318	0	36	0.0	-16.09	311.41	3.66	-12.43
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004708319	0	31	0.0	-15.17	278.57	2.62	-12.55
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CSC=N1	REAL250004708320	0	28	0.0	-14.55	268.24	1.44	-13.11
CC(C)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708321	0	34	0.0	-11.89	284.28	3.48	-8.41
CCN(C)C(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708322	0	35	0.0	-20.50	301.77	2.09	-18.41
CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708323	0	31	0.0	-12.06	266.71	2.97	-9.09
CCCCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708324	0	37	0.0	-11.95	309.71	4.53	-7.42
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=NC=C1	REAL250004708325	0	31	0.0	-13.26	276.19	2.68	-10.58
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004708326	0	35	0.0	-11.66	284.07	3.93	-7.73
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCOC1	REAL250004708327	0	33	0.0	-12.37	273.37	1.40	-10.97
COCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708328	0	32	0.0	-13.81	278.89	1.26	-12.55
CCCCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708329	0	37	0.0	-11.95	309.71	4.53	-7.42
CCCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708330	0	34	0.0	-11.93	288.21	3.75	-8.18
CCCCCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708331	0	40	0.0	-11.87	331.21	5.31	-6.56
CCCCCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708332	0	40	0.0	-11.87	331.21	5.31	-6.56
CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708333	0	31	0.0	-12.06	266.71	2.97	-9.09
CN1C=CN=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708334	0	32	0.0	-17.27	276.33	2.76	-14.51
CC(C)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708335	0	31	0.0	-11.71	258.54	2.53	-9.18
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004708336	0	31	0.0	-15.17	278.57	2.62	-12.55
CCCCOCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708337	0	38	0.0	-13.51	318.13	4.06	-9.45
CCOCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708338	0	32	0.0	-13.76	275.19	2.48	-11.28
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004708339	0	32	0.0	-15.23	286.10	2.42	-12.81
CC(C)(C)OCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708340	0	38	0.0	-13.46	309.43	3.61	-9.85
N#CCNC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708341	0	30	0.0	-20.00	283.02	-0.26	-20.26
COC(=O)CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708342	0	34	0.0	-17.60	300.68	3.00	-14.60
CN1C=C(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)C=N1	REAL250004708343	0	32	0.0	-14.90	286.43	2.25	-12.65
NC(=O)CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708344	0	35	0.0	-17.87	304.40	-0.18	-18.05
CC(=O)NCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708345	0	35	0.0	-17.69	306.01	0.54	-17.15
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCCCO	REAL250004708346	0	35	0.0	-14.59	299.62	0.42	-14.17
O=C1NC2=CC=CC=C2S(=O)(=O)N1C1C=CCCC1	REAL250004708347	0	33	0.0	-12.22	272.99	3.71	-8.51
CN1N=NN=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708348	0	30	0.0	-19.10	266.38	0.41	-18.69
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC(O)CO	REAL250004708349	0	30	0.0	-16.85	263.55	-3.12	-19.97
CCC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708350	0	30	0.0	-18.21	267.58	2.35	-15.86
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004708351	0	31	0.0	-16.26	280.86	3.86	-12.40
C[Si](C)(C)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708352	0	34	0.0	-12.02	285.14	5.75	-6.27
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCCC1	REAL250004708353	0	38	0.0	-11.63	300.19	4.38	-7.25
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCCO	REAL250004708354	0	32	0.0	-13.71	278.14	-0.36	-14.07
CC1=NON=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708355	0	30	0.0	-17.11	267.90	0.97	-16.14
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCOCCO	REAL250004708356	0	33	0.0	-16.21	286.50	-0.65	-16.86
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004708357	0	28	0.0	-14.81	258.59	2.02	-12.79
O=C(CN1C(=O)NC2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004708358	0	31	0.0	-17.93	278.38	3.12	-14.81
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC(F)F	REAL250004708359	0	25	0.0	-15.81	230.10	1.76	-14.05
CC(C)C(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708360	0	33	0.0	-17.67	288.43	2.97	-14.70
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004708361	0	36	0.0	-12.63	291.05	1.95	-10.68
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COCCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708363	0	35	0.0	-12.97	300.39	2.04	-10.93
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CC(C)(O)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708437	0	35	0.0	-12.72	293.61	0.22	-12.50
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CC(O)CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708440	0	35	0.0	-14.34	298.52	0.47	-13.87
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CC(C)(C)CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708445	0	40	0.0	-11.79	321.95	4.66	-7.13
COC(C)(C)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708446	0	38	0.0	-13.12	308.51	2.26	-10.86
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CC(C)(C)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708452	0	37	0.0	-11.77	300.44	3.86	-7.91
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O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCCF	REAL250004708486	0	31	0.0	-12.69	273.31	3.11	-9.58
N#CC[C@@H](O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708487	0	30	0.0	-20.29	272.51	0.51	-19.78
CCOCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708488	0	29	0.0	-13.21	253.46	-0.02	-13.23
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004708489	0	27	0.0	-13.70	262.39	1.08	-12.62
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004708490	0	27	0.0	-16.05	262.26	0.82	-15.23
C=C(C)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708491	0	32	0.0	-11.89	279.63	3.41	-8.48
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCCCF	REAL250004708492	0	34	0.0	-13.54	294.79	3.89	-9.65
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004708493	0	29	0.0	-16.88	263.53	0.84	-16.04
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NNN=C1	REAL250004708494	0	28	0.0	-14.88	257.43	-0.45	-15.33
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CNN=N1	REAL250004708494	1	28	0.0	-18.19	257.54	-0.39	-18.58
CCOC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708495	0	31	0.0	-16.79	279.89	2.58	-14.21
O=C1CCCN1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708496	0	33	0.0	-18.03	282.17	2.34	-15.69
O=C1CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)CN1	REAL250004708497	0	33	0.0	-17.87	280.20	-0.32	-18.19
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004708498	0	27	0.0	-14.37	261.34	0.39	-13.98
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004708499	0	31	0.0	-14.36	280.10	2.61	-11.75
CC(O)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708500	0	32	0.0	-14.17	277.05	-0.32	-14.49
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCC1CCOC1	REAL250004708501	0	36	0.0	-13.09	300.31	2.24	-10.85
CCCNC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708502	0	35	0.0	-19.71	305.17	0.78	-18.93
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004708503	0	29	0.0	-11.82	272.48	3.41	-8.41
C=CCCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708504	0	35	0.0	-12.07	301.02	4.31	-7.76
C[N@@H+]1CCCC1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708505	0	38	1.0	-38.96	293.99	3.30	-35.66
C[N@H+]1CCCC1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708505	1	38	1.0	-38.94	294.75	3.46	-35.48
CN1CCCC1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708505	1	37	0.0	-12.05	290.95	2.92	-9.13
C[N@@H+]1CCCC1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708506	0	38	1.0	-38.96	293.99	3.30	-35.66
C[N@H+]1CCCC1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708506	1	38	1.0	-38.94	294.75	3.46	-35.48
CN1CCCC1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708506	1	37	0.0	-12.05	290.95	2.92	-9.13
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004708507	0	31	0.0	-14.36	280.10	2.61	-11.75
CSCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708508	0	26	0.0	-12.39	245.43	1.86	-10.53
CC1=NON=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708509	0	30	0.0	-17.11	267.90	0.97	-16.14
CC1=NC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=CO1	REAL250004708510	0	31	0.0	-16.40	281.03	-0.21	-16.61
CC1=NN=C(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)N1	REAL250004708511	0	31	0.0	-19.43	279.63	1.80	-17.63
CC1=NC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=NN1	REAL250004708511	1	31	0.0	-18.94	280.22	1.40	-17.54
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCC1=NNN=C1	REAL250004708512	0	31	0.0	-14.67	278.92	0.27	-14.40
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCC1=CNN=N1	REAL250004708512	1	31	0.0	-18.33	279.00	0.35	-17.98
C#CCOCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708513	0	28	0.0	-15.13	259.25	0.54	-14.59
CC1=NOC=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708514	0	31	0.0	-14.98	278.92	2.58	-12.40
C=CCOCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708515	0	33	0.0	-13.93	288.04	3.06	-10.87
O=C1CCC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)O1	REAL250004708516	0	32	0.0	-20.62	278.72	3.36	-17.26
CN1C=CN=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708517	0	32	0.0	-17.27	276.33	2.76	-14.51
CCOC1CC(N2C(=O)NC3=CC=CC=C3S2(=O)=O)C1	REAL250004708518	0	36	0.0	-12.32	296.56	2.79	-9.53
CN1N=CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=N1	REAL250004708519	0	31	0.0	-16.47	280.49	0.65	-15.82
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004708520	0	27	0.0	-16.05	262.26	0.82	-15.23
COC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708521	0	28	0.0	-16.98	258.03	1.66	-15.32
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCC1=CNN=C1	REAL250004708522	0	32	0.0	-14.94	284.97	1.68	-13.26
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004708523	0	29	0.0	-16.88	263.53	0.84	-16.04
CC(C)=CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708524	0	32	0.0	-12.57	275.89	3.42	-9.15
C#CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708525	0	30	0.0	-13.93	272.50	3.49	-10.44
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCOC1CCC1	REAL250004708526	0	36	0.0	-13.57	302.29	3.88	-9.69
CCCC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708527	0	33	0.0	-18.03	289.08	3.11	-14.92
CN1N=NC=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708528	0	31	0.0	-15.47	270.35	0.99	-14.48
CN(C)C(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708529	0	32	0.0	-20.40	279.58	1.07	-19.33
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004708530	0	28	0.0	-16.31	258.61	1.76	-14.55
O=C1NC2=CC=CC=C2S(=O)(=O)N1COC1CCC1	REAL250004708531	0	33	0.0	-12.88	280.29	1.47	-11.41
O=C1NC2=CC=CC=C2S(=O)(=O)N1COC1CCCC1	REAL250004708532	0	36	0.0	-12.91	291.88	1.65	-11.26
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004708533	0	31	0.0	-16.26	280.86	3.86	-12.40
CC1=NOC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=C1	REAL250004708534	0	31	0.0	-15.25	280.55	2.62	-12.63
CN1N=CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=N1	REAL250004708535	0	31	0.0	-16.47	280.49	0.65	-15.82
CC(C)CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708536	0	37	0.0	-11.83	305.78	4.26	-7.57
CC(O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708537	0	29	0.0	-14.00	252.18	0.00	-14.00
CCC(O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708538	0	32	0.0	-13.43	272.94	0.80	-12.63
CCCC(O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708539	0	35	0.0	-13.30	294.44	1.58	-11.72
CC(C)C(O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708540	0	35	0.0	-12.98	286.96	1.50	-11.48
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1(O)CCC1	REAL250004708541	0	33	0.0	-12.60	272.77	1.08	-11.52
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004708542	0	32	0.0	-15.23	286.10	2.42	-12.81
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCC1(O)CCC1	REAL250004708543	0	36	0.0	-13.11	301.25	1.07	-12.04
CCC(CN1C(=O)NC2=CC=CC=C2S1(=O)=O)OC	REAL250004708544	0	35	0.0	-12.73	290.43	2.91	-9.82
O=C1NC2=CC=CC=C2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004708545	0	33	0.0	-13.16	280.98	0.13	-13.03
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CCCC1	REAL250004708546	0	33	0.0	-11.71	280.39	4.16	-7.55
CS(=O)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708547	0	30	0.0	-21.47	277.97	-0.01	-21.48
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004708548	0	27	0.0	-14.37	261.34	0.39	-13.98
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004708549	0	27	0.0	-13.70	262.39	1.08	-12.62
C[N@@H+]1CCC[C@@H]1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708550	0	38	1.0	-39.06	293.87	3.56	-35.50
C[N@H+]1CCC[C@@H]1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708550	1	38	1.0	-33.10	295.83	3.84	-29.26
CN1CCC[C@@H]1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708550	1	37	0.0	-11.84	291.26	1.13	-10.71
CC(C)(O)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708551	0	35	0.0	-12.72	293.61	0.22	-12.50
O=C1CC[C@@H](CN2C(=O)NC3=CC=CC=C3S2(=O)=O)N1	REAL250004708552	0	33	0.0	-19.67	279.83	1.14	-18.53
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004708553	0	32	0.0	-11.76	269.47	3.49	-8.27
C=CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708554	0	29	0.0	-12.08	258.02	2.75	-9.33
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCOCCO	REAL250004708555	0	33	0.0	-16.21	286.50	-0.65	-16.86
C=C(Cl)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708556	0	26	0.0	-12.76	249.99	2.41	-10.35
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CN=CS1	REAL250004708557	0	28	0.0	-13.21	268.27	1.67	-11.54
CCC(CC)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708558	0	37	0.0	-11.23	289.66	4.26	-6.97
CCC(C)(C)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708559	0	40	0.0	-11.73	314.67	4.37	-7.36
CC(=O)OCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708560	0	31	0.0	-15.39	276.56	3.02	-12.37
CC(C)C(O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708561	0	35	0.0	-12.98	286.96	1.50	-11.48
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1COCOC1	REAL250004708562	0	34	0.0	-14.53	281.99	0.56	-13.97
N#CCC1(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)CC1	REAL250004708563	0	33	0.0	-19.11	283.08	4.14	-14.97
CC(C)(CO)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708564	0	35	0.0	-13.19	277.60	0.34	-12.85
CN1C=NC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=C1	REAL250004708565	0	32	0.0	-18.36	285.69	3.72	-14.64
CN1C=[NH+]C(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=C1	REAL250004708565	1	33	1.0	-35.95	289.09	4.18	-31.77
CC1=[NH+]C(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=CN1	REAL250004708566	0	33	1.0	-33.79	288.40	2.29	-31.50
CC1=NC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=CN1	REAL250004708566	1	32	0.0	-17.63	284.97	1.88	-15.75
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004708567	0	28	0.0	-13.63	268.43	2.25	-11.38
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCC1CCC1	REAL250004708568	0	38	0.0	-11.99	314.94	5.05	-6.94
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004708569	0	28	0.0	-13.63	268.43	2.25	-11.38
CC(O)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708570	0	32	0.0	-14.17	277.05	-0.32	-14.49
N#CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708571	0	29	0.0	-17.97	266.07	2.71	-15.26
CC1(C)CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)C1	REAL250004708572	0	38	0.0	-11.64	309.73	4.58	-7.06
C#CCOCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708573	0	31	0.0	-16.05	280.92	3.02	-13.03
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NNC=N1	REAL250004708574	0	28	0.0	-18.99	258.24	1.55	-17.44
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NN=CN1	REAL250004708574	1	28	0.0	-19.55	257.64	1.94	-17.61
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CC=CC1	REAL250004708575	0	33	0.0	-11.99	274.99	3.85	-8.14
CC1(C)CC(N2C(=O)NC3=CC=CC=C3S2(=O)=O)CO1	REAL250004708576	0	36	0.0	-12.04	290.90	1.96	-10.08
CC(C)=CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708577	0	35	0.0	-12.03	297.01	4.17	-7.86
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCC1CCC1	REAL250004708578	0	35	0.0	-11.84	293.39	4.27	-7.57
CC1(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)COC1	REAL250004708579	0	33	0.0	-12.18	270.11	1.81	-10.37
CC1=CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=NO1	REAL250004708580	0	31	0.0	-16.14	280.55	2.59	-13.55
CC1=NC=C(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)O1	REAL250004708581	0	31	0.0	-16.35	281.04	0.02	-16.33
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CC2CC2C1	REAL250004708582	0	36	0.0	-11.80	293.92	4.67	-7.13
CC(Cl)=CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708583	0	29	0.0	-12.63	271.74	3.27	-9.36
CC(=O)C(C)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708584	0	36	0.0	-17.97	307.59	3.37	-14.60
CC1=CN=C(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)O1	REAL250004708585	0	31	0.0	-17.40	281.04	0.01	-17.39
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1COCCO1	REAL250004708586	0	34	0.0	-14.53	285.20	1.59	-12.94
CCN(C#N)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708587	0	34	0.0	-14.93	300.60	5.73	-9.20
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NN=CS1	REAL250004708588	0	27	0.0	-17.78	262.85	0.53	-17.25
CCCOCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708589	0	32	0.0	-13.17	274.96	0.78	-12.39
CC(C)SCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708590	0	32	0.0	-12.28	283.18	3.25	-9.03
CC1OCCC1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708591	0	36	0.0	-12.13	294.05	2.14	-9.99
COC1CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)C1	REAL250004708592	0	36	0.0	-13.96	302.60	2.46	-11.50
CCCOCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708593	0	32	0.0	-13.17	274.96	0.78	-12.39
C=CCOCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708594	0	30	0.0	-13.45	266.37	0.58	-12.87
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC[NH+]1CCCC1	REAL250004708595	0	38	1.0	-37.97	307.63	3.90	-34.07
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCN1CCCC1	REAL250004708595	1	37	0.0	-12.30	303.08	1.26	-11.04
CC[NH+](CC)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708596	0	40	1.0	-37.45	317.41	4.09	-33.36
CC(CN1C(=O)NC2=CC=CC=C2S1(=O)=O)C(C)(C)C	REAL250004708597	0	40	0.0	-11.33	306.42	3.88	-7.45
CC(C)COCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708598	0	35	0.0	-13.03	295.03	1.49	-11.54
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCC1CC1	REAL250004708599	0	35	0.0	-12.10	298.31	4.54	-7.56
CC(CN1C(=O)NC2=CC=CC=C2S1(=O)=O)C(C)(C)C	REAL250004708600	0	40	0.0	-11.33	306.42	3.88	-7.45
CC1=NOC=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708601	0	31	0.0	-14.98	278.92	2.58	-12.40
CC(C)C(O)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708602	0	38	0.0	-12.28	311.84	1.22	-11.06
C=CC=CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708603	0	33	0.0	-12.22	293.27	4.18	-8.04
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCN1C=NN=N1	REAL250004708604	0	30	0.0	-18.58	274.64	1.61	-16.97
CN(C)C(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708605	0	32	0.0	-20.40	279.58	1.07	-19.33
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NOCC1	REAL250004708606	0	30	0.0	-19.24	268.36	1.27	-17.97
CC1=CON=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708607	0	31	0.0	-15.55	274.31	2.60	-12.95
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004708608	0	32	0.0	-11.76	269.47	3.49	-8.27
CN(C)C(=O)OCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708609	0	33	0.0	-18.15	284.31	1.08	-17.07
O=C(OCN1C(=O)NC2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004708610	0	32	0.0	-16.53	280.55	3.39	-13.14
CC1=CNN=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708611	0	32	0.0	-16.40	276.81	1.44	-14.96
CC1=C(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)NN=C1	REAL250004708611	1	32	0.0	-15.70	283.00	1.63	-14.07
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCCCCO	REAL250004708612	0	38	0.0	-14.05	321.13	1.20	-12.85
CC(C#N)=CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708613	0	30	0.0	-15.24	275.64	3.13	-12.11
CC1=NOC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)C1	REAL250004708614	0	33	0.0	-19.59	287.23	2.55	-17.04
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O=C1NC2=CC=CC=C2S(=O)(=O)N1C1CC2(CCC2)C1	REAL250004708616	0	36	0.0	-12.01	290.12	4.70	-7.31
CC[C@@H]1C[C@H]1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708617	0	35	0.0	-11.94	298.17	4.44	-7.50
CC(F)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708618	0	31	0.0	-13.07	272.57	3.03	-10.04
CC(=O)OCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708619	0	28	0.0	-16.56	249.76	1.82	-14.74
CC1CC1C(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708620	0	34	0.0	-17.80	299.77	3.80	-14.00
O=C1NC2=CC=CC=C2S(=O)(=O)N1C1COC1	REAL250004708621	0	27	0.0	-12.25	232.01	-0.06	-12.31
O=C1NC2=CC=CC=C2S(=O)(=O)N1C1CCC1	REAL250004708622	0	29	0.0	-12.20	241.27	2.83	-9.37
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CSC=N1	REAL250004708623	0	28	0.0	-14.55	268.24	1.44	-13.11
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004708624	0	29	0.0	-11.82	272.48	3.41	-8.41
O=C1NC2=CC=CC=C2S(=O)(=O)N1C(F)CO	REAL250004708625	0	26	0.0	-16.05	231.43	-0.06	-16.11
C=C(C)CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708626	0	35	0.0	-12.30	300.88	4.19	-8.11
CC1=CON=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708627	0	31	0.0	-15.55	274.31	2.60	-12.95
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCOC(F)F	REAL250004708628	0	29	0.0	-13.75	264.87	1.88	-11.87
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCOC1CC1	REAL250004708629	0	33	0.0	-14.21	285.50	3.27	-10.94
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NON=C1	REAL250004708630	0	27	0.0	-16.96	255.26	0.46	-16.50
COCC(C)=CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708631	0	36	0.0	-14.71	307.50	2.67	-12.04
CN1C=CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=N1	REAL250004708632	0	32	0.0	-17.48	286.50	2.15	-15.33
NC(=O)NC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708633	0	30	0.0	-30.05	275.81	-2.01	-32.06
C=C(Cl)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708634	0	26	0.0	-12.76	249.99	2.41	-10.35
CCC(C)CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708635	0	37	0.0	-11.74	302.51	4.14	-7.60
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C=C(C)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708637	0	29	0.0	-11.53	256.93	2.67	-8.86
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC#CC1CC1	REAL250004708638	0	31	0.0	-15.00	283.25	4.47	-10.53
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O=C1NC2=CC=CC=C2S(=O)(=O)N1CCC1=NN=N[N-]1	REAL250004708639	1	29	-1.0	-49.70	270.23	-0.19	-49.89
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=NC=C1	REAL250004708640	0	31	0.0	-13.26	276.19	2.68	-10.58
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC(O)CF	REAL250004708641	0	29	0.0	-15.79	258.75	0.14	-15.65
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCC(F)C1	REAL250004708642	0	35	0.0	-11.97	287.42	4.44	-7.53
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCO1	REAL250004708643	0	33	0.0	-14.27	277.68	2.65	-11.62
COC(=O)N(C)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708644	0	33	0.0	-16.69	285.82	1.62	-15.07
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004708645	0	29	0.0	-14.40	263.47	0.94	-13.46
O=C1NC2=CC=CC=C2S(=O)(=O)N1C[C@H]1COCCO1	REAL250004708646	0	34	0.0	-14.76	286.50	1.48	-13.28
CCC(=O)C(C)=CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708647	0	34	0.0	-14.71	280.35	3.77	-10.94
O=C1NC2=CC=CC=C2S(=O)(=O)N1COCC(F)F	REAL250004708648	0	29	0.0	-16.43	267.01	0.33	-16.10
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1(Cl)CC1	REAL250004708649	0	29	0.0	-13.00	264.55	3.94	-9.06
C[C@@H]1CCC[C@H]1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708650	0	38	0.0	-11.44	303.61	4.48	-6.96
C=CCOCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708651	0	33	0.0	-13.93	288.04	3.06	-10.87
CC(=O)CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708652	0	36	0.0	-16.09	311.41	3.66	-12.43
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCCCC1CC1	REAL250004708653	0	38	0.0	-12.03	319.83	5.32	-6.71
CC1(CCN2C(=O)NC3=CC=CC=C3S2(=O)=O)CC1	REAL250004708654	0	35	0.0	-11.94	293.18	4.09	-7.85
C#CCNC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708655	0	31	0.0	-19.31	289.44	0.51	-18.80
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CC(F)C1	REAL250004708656	0	32	0.0	-13.65	275.83	3.57	-10.08
C#CCNC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708657	0	31	0.0	-19.31	289.44	0.51	-18.80
CN1C=NC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=C1	REAL250004708658	0	32	0.0	-18.36	285.69	3.72	-14.64
CN1C=[NH+]C(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=C1	REAL250004708658	1	33	1.0	-35.95	289.09	4.18	-31.77
CC1=NC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=NO1	REAL250004708659	0	30	0.0	-17.65	275.20	-0.02	-17.67
NC1=NN=C(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)O1	REAL250004708660	0	29	0.0	-18.61	269.05	-5.23	-23.84
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1C=CCC1	REAL250004708661	0	33	0.0	-12.22	274.79	3.77	-8.45
C=CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708662	0	32	0.0	-12.24	279.53	3.53	-8.71
C[C@@H]1CCO[C@@H]1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708663	0	36	0.0	-13.93	293.68	2.91	-11.02
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCOC1CCC1	REAL250004708664	0	36	0.0	-13.57	302.29	3.88	-9.69
COCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708665	0	32	0.0	-13.81	278.89	1.26	-12.55
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCC1CCOC1	REAL250004708666	0	36	0.0	-13.09	300.31	2.24	-10.85
CC(=O)C(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708667	0	29	0.0	-15.11	270.20	1.43	-13.68
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CC1(F)F	REAL250004708668	0	29	0.0	-12.70	268.39	3.15	-9.55
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1C=CCCC1	REAL250004708669	0	36	0.0	-12.25	291.62	4.30	-7.95
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CSN=C1	REAL250004708670	0	28	0.0	-12.63	266.86	2.10	-10.53
CC1CC(C)(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)C1	REAL250004708671	0	38	0.0	-11.25	301.33	4.30	-6.95
CCC=CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708672	0	32	0.0	-12.35	279.29	3.61	-8.74
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CC2(CC2)C1	REAL250004708673	0	36	0.0	-11.89	301.78	4.87	-7.02
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCN1C=CN=N1	REAL250004708674	0	31	0.0	-17.68	279.92	1.19	-16.49
CC=CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708675	0	32	0.0	-12.11	279.74	3.61	-8.50
CN1C=NN=C1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708676	0	31	0.0	-19.86	274.66	3.58	-16.28
CC=C(C)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708677	0	32	0.0	-11.77	275.21	3.44	-8.33
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCCOC1	REAL250004708678	0	36	0.0	-12.99	291.16	2.01	-10.98
CCN(C)C(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708679	0	35	0.0	-20.50	301.77	2.09	-18.41
N#CSCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708680	0	27	0.0	-14.05	268.14	2.31	-11.74
CC1(CCCN2C(=O)NC3=CC=CC=C3S2(=O)=O)CC1	REAL250004708681	0	38	0.0	-12.00	314.66	4.90	-7.10
CC1(C)CC1CCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708682	0	38	0.0	-12.00	316.85	4.90	-7.10
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC#CCO	REAL250004708683	0	28	0.0	-17.87	262.70	-0.45	-18.32
CC1=NNC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=C1	REAL250004708684	0	32	0.0	-14.24	285.47	1.39	-12.85
CC1=CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)=NN1	REAL250004708684	1	32	0.0	-16.31	285.46	1.40	-14.91
C=C(CO)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708685	0	30	0.0	-13.30	264.49	-0.51	-13.81
CC1CCC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)C1	REAL250004708686	0	38	0.0	-11.29	302.76	4.90	-6.39
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CC1	REAL250004708687	0	29	0.0	-12.26	255.40	2.99	-9.27
N#CC1(CCN2C(=O)NC3=CC=CC=C3S2(=O)=O)CC1	REAL250004708688	0	33	0.0	-15.90	295.00	3.77	-12.13
CCCCC(O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708689	0	38	0.0	-12.80	315.74	2.35	-10.45
CCCCC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708690	0	36	0.0	-18.11	310.58	3.89	-14.22
C=CCSCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708691	0	30	0.0	-12.64	278.29	3.19	-9.45
CCCOCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708692	0	35	0.0	-13.57	296.63	3.28	-10.29
C=CC1(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)CCC1	REAL250004708693	0	36	0.0	-11.26	285.24	4.81	-6.45
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004708694	0	30	0.0	-15.03	273.41	2.43	-12.60
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004708695	0	28	0.0	-14.97	268.40	1.59	-13.38
CCCC(O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004708696	0	35	0.0	-13.30	294.44	1.58	-11.72
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CC1	REAL250004708697	0	29	0.0	-12.26	255.40	2.99	-9.27
C=C1CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)C1	REAL250004708698	0	33	0.0	-12.05	283.05	4.00	-8.05
CC1=NN=NN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004708699	0	31	0.0	-16.87	284.11	1.85	-15.02
CN1C(=O)C2=CC(Br)=CC=C2S1(=O)=O	REAL250004708700	0	20	0.0	-10.19	212.44	1.55	-8.64
CCN1C(=O)C2=CC(Br)=CC=C2S1(=O)=O	REAL250004708701	0	23	0.0	-9.80	234.37	2.46	-7.34
CN1C(=O)C2=CC(Br)=CC=C2S1(=O)=O	REAL250004708702	0	20	0.0	-10.19	212.44	1.55	-8.64
CN1C(=O)C2=CC(Br)=CC=C2S1(=O)=O	REAL250004708703	0	20	0.0	-10.19	212.44	1.55	-8.64
CCN1C(=O)C2=CC(Br)=CC=C2S1(=O)=O	REAL250004708704	0	23	0.0	-9.80	234.37	2.46	-7.34
CC1=NC=CN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004708705	0	33	0.0	-14.57	294.75	4.24	-10.33
CC1=[NH+]C=CN1CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004708705	1	34	1.0	-35.35	298.18	4.71	-30.64
CC1=NC=CN1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004708706	0	34	-1.0	-50.86	307.90	3.39	-47.47
CC1=[NH+]C=CN1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1	REAL250004708706	1	35	0.0	-43.25	311.32	3.86	-39.39
CC1=NOC(C)=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708707	0	31	0.0	-15.10	276.97	1.88	-13.22
NC(=O)NC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708708	0	27	0.0	-31.77	260.11	-3.44	-35.21
CC1=NN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708709	0	27	0.0	-19.86	259.94	-4.08	-23.94
CNC(=O)NC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708710	0	30	0.0	-31.89	282.04	-2.03	-33.92
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CCCCNC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708712	0	35	0.0	-20.69	310.97	0.12	-20.57
CNC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708713	0	26	0.0	-21.43	246.48	-2.26	-23.69
CCNC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708714	0	29	0.0	-20.89	267.97	-1.42	-22.31
C=CCNC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708715	0	30	0.0	-20.49	280.78	-0.87	-21.36
CC(C)(C)OC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708716	0	34	0.0	-17.08	297.25	2.26	-14.82
CC(C)OCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708717	0	32	0.0	-14.42	281.71	1.06	-13.36
N#CCCNC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708718	0	30	0.0	-28.39	288.82	-0.92	-29.31
N#CC1=CC=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004708719	0	30	0.0	-16.38	288.69	3.36	-13.02
CC(C)OC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708720	0	31	0.0	-17.72	284.44	1.85	-15.87
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)N1CCCC1	REAL250004708721	0	33	0.0	-21.71	291.35	0.91	-20.80
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCCC1	REAL250004708722	0	35	0.0	-12.31	285.77	3.12	-9.19
CCCCOC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708723	0	34	0.0	-17.31	307.19	2.72	-14.59
CC1=CC=CC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708724	0	32	0.0	-14.76	281.04	3.87	-10.89
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004708725	0	29	0.0	-15.00	268.91	3.14	-11.86
CCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708726	0	29	0.0	-14.65	261.44	0.31	-14.34
CCOC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708727	0	28	0.0	-17.73	264.19	1.15	-16.58
N#CC1=CC=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C=C1	REAL250004708728	0	30	0.0	-15.28	288.69	3.37	-11.91
COC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708729	0	25	0.0	-17.95	242.33	0.22	-17.73
N#CCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708730	0	26	0.0	-19.63	250.27	1.24	-18.39
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004708731	0	29	0.0	-13.92	274.24	3.04	-10.88
CN(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708732	0	29	0.0	-21.42	264.90	-0.32	-21.74
CC1=CC=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C=C1	REAL250004708733	0	32	0.0	-13.31	289.23	3.65	-9.66
CC(C)CNC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708734	0	35	0.0	-20.50	308.34	0.09	-20.41
CCCNC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708735	0	32	0.0	-20.84	289.47	-0.66	-21.50
CCN(CC)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708736	0	35	0.0	-20.65	306.03	1.58	-19.07
CC(C)NC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708737	0	32	0.0	-20.89	288.60	-0.61	-21.50
CCC(C)NC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708738	0	35	0.0	-20.77	309.23	0.36	-20.41
CC1=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=CS1	REAL250004708739	0	28	0.0	-15.70	274.37	0.69	-15.01
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCCO1	REAL250004708740	0	33	0.0	-13.98	280.77	1.71	-12.27
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)NC1CC1	REAL250004708741	0	30	0.0	-20.82	278.09	-0.56	-21.38
CC1=CC=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004708742	0	32	0.0	-13.35	289.24	3.64	-9.71
C=C(Cl)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708743	0	23	0.0	-13.54	234.28	1.13	-12.41
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004708744	0	29	0.0	-13.32	274.25	3.04	-10.28
CC(C)(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708745	0	33	0.0	-18.39	288.94	1.91	-16.48
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004708746	0	25	0.0	-16.34	242.79	0.55	-15.79
CC(C)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708747	0	31	0.0	-12.32	268.48	2.00	-10.32
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004708748	0	29	0.0	-13.92	274.24	3.04	-10.88
CC1=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NO1	REAL250004708749	0	28	0.0	-17.15	264.75	1.12	-16.03
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCO1	REAL250004708750	0	30	0.0	-15.15	262.81	0.88	-14.27
CC1=CC=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004708751	0	32	0.0	-13.35	289.24	3.64	-9.71
C#CCNC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708752	0	28	0.0	-20.45	273.74	-0.92	-21.37
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC(F)(F)F	REAL250004708753	0	25	0.0	-12.52	247.54	1.10	-11.42
CC1=NOC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004708754	0	28	0.0	-16.83	264.75	1.16	-15.67
CC1=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NO1	REAL250004708755	0	27	0.0	-17.93	259.40	-1.50	-19.43
O=C1C2=CC=CN=C2S(=O)(=O)N1CC=CCl	REAL250004708756	0	23	0.0	-13.19	237.61	1.13	-12.06
N#CC1=CC=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004708757	0	30	0.0	-16.38	288.69	3.36	-13.02
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004708758	0	25	0.0	-17.34	242.81	0.29	-17.05
N#CC1=CC=CC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708759	0	30	0.0	-18.56	277.18	3.35	-15.21
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCO1	REAL250004708760	0	30	0.0	-15.15	262.81	0.88	-14.27
CC1=CC=CC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708761	0	32	0.0	-14.76	281.04	3.87	-10.89
CCC1=NN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708762	0	30	0.0	-18.71	281.42	-3.32	-22.03
CC1=NOC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708763	0	27	0.0	-17.01	259.40	-1.41	-18.42
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)N1CCC1	REAL250004708764	0	30	0.0	-22.62	275.71	0.19	-22.43
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)NCC1CC1	REAL250004708765	0	33	0.0	-20.60	299.52	0.13	-20.47
CCC1=NOC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708766	0	30	0.0	-16.80	280.89	-0.80	-17.60
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004708767	0	28	0.0	-15.88	262.78	1.16	-14.72
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CSC=N1	REAL250004708768	0	25	0.0	-15.47	252.44	-0.02	-15.49
CC(C)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708769	0	31	0.0	-12.32	268.48	2.00	-10.32
CCN(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708770	0	32	0.0	-21.41	286.06	0.66	-20.75
CCCCC(CC)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708771	0	40	0.0	-11.94	323.13	4.04	-7.90
CCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708772	0	34	0.0	-12.48	293.91	3.06	-9.42
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCC1	REAL250004708773	0	32	0.0	-12.35	270.25	2.55	-9.80
CCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708774	0	34	0.0	-12.48	293.91	3.06	-9.42
CCCCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708775	0	40	0.0	-12.42	336.90	4.62	-7.80
CCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708776	0	31	0.0	-12.46	272.41	2.27	-10.19
CCCCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708777	0	40	0.0	-12.42	336.90	4.62	-7.80
CCCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708778	0	37	0.0	-12.38	315.41	3.84	-8.54
CCCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708779	0	37	0.0	-12.38	315.41	3.84	-8.54
CCOC(=O)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708780	0	34	0.0	-18.42	306.74	2.46	-15.96
CN1C=CN=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708781	0	29	0.0	-17.94	262.94	1.31	-16.63
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004708782	0	28	0.0	-15.88	262.78	1.16	-14.72
CCCCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708783	0	35	0.0	-14.50	304.44	1.89	-12.61
CCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708784	0	29	0.0	-14.65	261.44	0.31	-14.34
CC1=C(C)OC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708785	0	31	0.0	-18.30	285.86	-0.88	-19.18
O=C1C2=CC=CN=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004708786	0	29	0.0	-15.63	270.42	0.94	-14.69
CN(C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CC1	REAL250004708787	0	33	0.0	-21.54	292.47	1.09	-20.45
N#CCNC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708788	0	27	0.0	-21.53	267.32	-1.70	-23.23
CCC1=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NO1	REAL250004708789	0	30	0.0	-17.23	280.89	-0.73	-17.96
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004708790	0	29	0.0	-13.32	274.25	3.04	-10.28
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004708791	0	29	0.0	-15.00	268.91	3.14	-11.86
O=C1C2=CC=CN=C2S(=O)(=O)N1C1C=CCCC1	REAL250004708792	0	30	0.0	-12.65	258.42	2.36	-10.29
CN1N=NN=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708793	0	27	0.0	-20.71	253.11	-1.02	-21.73
CC(C)(C)OC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708794	0	34	0.0	-17.08	297.25	2.26	-14.82
CCC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708795	0	27	0.0	-19.49	251.88	0.92	-18.57
O=C1C2=CC=CN=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004708796	0	28	0.0	-16.97	265.06	2.38	-14.59
C[Si](C)(C)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708797	0	31	0.0	-12.89	273.24	4.66	-8.23
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCCC1	REAL250004708798	0	35	0.0	-12.31	285.77	3.12	-9.19
CC1=NON=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708799	0	27	0.0	-18.10	255.02	-0.39	-18.49
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004708800	0	25	0.0	-16.34	242.79	0.55	-15.79
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CC1	REAL250004708801	0	28	0.0	-19.05	262.68	1.69	-17.36
CC(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708802	0	30	0.0	-18.88	272.78	1.53	-17.35
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCOCC1	REAL250004708803	0	33	0.0	-13.42	276.83	0.73	-12.69
O=C1C2=CC=CN=C2S(=O)(=O)N1CC(F)(F)C(F)F	REAL250004708804	0	25	0.0	-17.95	250.24	1.22	-16.73
COC(=O)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708805	0	31	0.0	-18.67	284.87	1.53	-17.14
CSCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708806	0	29	0.0	-14.55	274.15	1.96	-12.59
COCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708807	0	35	0.0	-14.31	306.08	1.35	-12.96
CC1=CN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708808	0	28	0.0	-17.66	265.24	-1.47	-19.13
CN1N=CN=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708809	0	28	0.0	-17.67	258.88	1.20	-16.47
C=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C(=O)OCC	REAL250004708810	0	32	0.0	-16.01	294.49	2.59	-13.42
CC1(CN2C(=O)C3=CC=CN=C3S2(=O)=O)COC1	REAL250004708811	0	30	0.0	-13.54	260.17	-0.22	-13.76
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCOC1	REAL250004708812	0	30	0.0	-14.35	258.94	0.28	-14.07
CC(C)OCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708813	0	35	0.0	-14.33	305.21	1.50	-12.83
C=CCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708814	0	29	0.0	-12.81	263.72	2.06	-10.75
CCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708815	0	31	0.0	-12.46	272.41	2.27	-10.19
CON(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708816	0	30	0.0	-18.65	278.18	-0.44	-19.09
CC1=CSC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708817	0	28	0.0	-15.22	274.41	0.71	-14.51
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCOCC1	REAL250004708818	0	33	0.0	-13.42	276.83	0.73	-12.69
COC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708819	0	25	0.0	-17.95	242.33	0.22	-17.73
CCC1=CN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708820	0	31	0.0	-17.34	286.73	-0.68	-18.02
O=C1C2=CC=CN=C2S(=O)(=O)N1CC(Cl)=CCl	REAL250004708821	0	23	0.0	-13.96	249.37	1.66	-12.30
CCOC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708822	0	28	0.0	-17.73	264.19	1.15	-16.58
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CCCC1	REAL250004708823	0	34	0.0	-18.95	295.84	2.82	-16.13
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCC1	REAL250004708824	0	29	0.0	-12.39	255.81	2.02	-10.37
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCCCCCO	REAL250004708825	0	38	0.0	-15.08	326.83	0.49	-14.59
CCOCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708826	0	32	0.0	-14.42	284.94	0.76	-13.66
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1CCCC1	REAL250004708827	0	35	0.0	-12.38	293.62	3.32	-9.06
COCCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708828	0	33	0.0	-16.43	295.07	-0.35	-16.78
CC(C)(C#N)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708829	0	35	0.0	-15.97	305.43	2.81	-13.16
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1(CO)COC1	REAL250004708830	0	31	0.0	-14.30	263.43	-2.90	-17.20
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCOC1	REAL250004708831	0	33	0.0	-14.29	276.80	0.75	-13.54
CC1=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NN1C	REAL250004708832	0	32	0.0	-18.31	290.18	1.14	-17.17
COCCC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708833	0	31	0.0	-19.21	285.55	-0.01	-19.22
O=C1OCCC1CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708834	0	32	0.0	-19.29	284.56	1.82	-17.47
CSCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708835	0	29	0.0	-14.55	274.15	1.96	-12.59
O=C1C2=CC=CN=C2S(=O)(=O)N1CC=CCl	REAL250004708836	0	23	0.0	-13.19	237.61	1.13	-12.06
CC(C)(C)OCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708837	0	38	0.0	-14.26	319.24	1.89	-12.37
N#CC1(CN2C(=O)C3=CC=CN=C3S2(=O)=O)CC1	REAL250004708838	0	27	0.0	-19.53	256.71	1.67	-17.86
CN1N=CC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708839	0	29	0.0	-15.74	262.35	0.49	-15.25
CC1=NC=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)S1	REAL250004708840	0	28	0.0	-15.21	274.53	0.93	-14.28
COCC#CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708841	0	28	0.0	-16.18	269.17	0.50	-15.68
CN(C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CC1	REAL250004708842	0	33	0.0	-21.54	292.47	1.09	-20.45
COCCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708843	0	33	0.0	-16.43	295.07	-0.35	-16.78
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004708844	0	25	0.0	-15.40	252.61	0.12	-15.28
CCCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708845	0	37	0.0	-12.38	315.41	3.84	-8.54
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)N1CCCC1	REAL250004708846	0	33	0.0	-21.71	291.35	0.91	-20.80
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)NCC1CC1	REAL250004708847	0	33	0.0	-20.60	299.52	0.13	-20.47
COC(=O)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708848	0	31	0.0	-18.67	284.87	1.53	-17.14
CN(C)C(=O)OCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708849	0	33	0.0	-18.68	296.55	0.43	-18.25
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004708850	0	29	0.0	-13.32	274.25	3.04	-10.28
CC1=CC=CN=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708851	0	31	0.0	-15.52	271.51	1.66	-13.86
CC1=NN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)S1	REAL250004708852	0	27	0.0	-18.63	269.02	-0.22	-18.85
O=C1C2=CC=CN=C2S(=O)(=O)N1CN1CCCCC1=O	REAL250004708853	0	33	0.0	-18.75	284.43	1.47	-17.28
CC(C)COC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708854	0	34	0.0	-17.35	305.80	2.60	-14.75
CC(C)(C)OCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708855	0	35	0.0	-14.33	295.74	1.44	-12.89
C=C(CC)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708856	0	29	0.0	-11.98	260.42	2.04	-9.94
CC1=CN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)S1	REAL250004708857	0	28	0.0	-15.18	274.53	0.91	-14.27
N#CC1=CC=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C=C1	REAL250004708858	0	30	0.0	-15.28	288.69	3.37	-11.91
CC1=CC=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708859	0	30	0.0	-17.77	279.48	0.85	-16.92
CN1C=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)N=N1	REAL250004708860	0	28	0.0	-21.15	264.63	-0.52	-21.67
C=CCCC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708861	0	31	0.0	-19.23	286.19	2.24	-16.99
C=CCCC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708862	0	31	0.0	-19.23	286.19	2.24	-16.99
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CCOC1	REAL250004708863	0	32	0.0	-19.63	286.29	0.20	-19.43
CC1CCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)CC1	REAL250004708864	0	38	0.0	-12.24	306.29	3.72	-8.52
CC1CCCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004708865	0	38	0.0	-12.14	306.29	3.72	-8.42
CC#CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708866	0	27	0.0	-13.58	257.02	2.20	-11.38
CC(C)(O)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708867	0	32	0.0	-13.85	277.79	-1.28	-15.13
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCOC1	REAL250004708868	0	30	0.0	-14.35	258.94	0.28	-14.07
CCC=CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708869	0	32	0.0	-12.45	284.99	2.90	-9.55
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCCCC1	REAL250004708870	0	38	0.0	-12.10	296.26	3.50	-8.60
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOCC1CC1	REAL250004708871	0	33	0.0	-14.68	292.73	2.25	-12.43
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004708872	0	28	0.0	-14.26	269.09	1.26	-13.00
COC(C)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708873	0	29	0.0	-14.00	259.86	0.05	-13.95
CC(C)(O)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708874	0	32	0.0	-13.85	277.79	-1.28	-15.13
CCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708875	0	31	0.0	-12.46	272.41	2.27	-10.19
CC1=CC=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004708876	0	31	0.0	-15.88	284.29	1.81	-14.07
O=C1C2=CC=CN=C2S(=O)(=O)N1CC#CC1=CC=CC=C1	REAL250004708877	0	31	0.0	-16.45	295.50	4.47	-11.98
N#CCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708878	0	26	0.0	-19.63	250.27	1.24	-18.39
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1CCCO1	REAL250004708879	0	33	0.0	-13.57	285.83	1.04	-12.53
CC(C)(C)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708880	0	37	0.0	-12.34	306.14	3.18	-9.16
N#CC1=CC=CC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708881	0	30	0.0	-18.56	277.18	3.35	-15.21
COC(C)(C)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708882	0	35	0.0	-13.18	292.70	0.80	-12.38
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOCC(F)F	REAL250004708883	0	29	0.0	-19.14	274.03	0.99	-18.15
COCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708884	0	29	0.0	-14.44	263.09	-0.21	-14.65
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCC1	REAL250004708885	0	32	0.0	-12.35	270.25	2.55	-9.80
CC(C)(C)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708886	0	34	0.0	-12.13	284.65	2.39	-9.74
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1CC1	REAL250004708887	0	29	0.0	-12.55	261.02	2.28	-10.27
CN1N=CC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708888	0	29	0.0	-15.74	262.35	0.49	-15.25
CC(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708889	0	30	0.0	-18.88	272.78	1.53	-17.35
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1OCCO1	REAL250004708890	0	31	0.0	-15.09	276.96	-0.38	-15.47
C=C(C)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708891	0	29	0.0	-12.23	263.84	1.95	-10.28
CC(C)SCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708892	0	32	0.0	-12.38	292.39	2.69	-9.69
CC(C)(C)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708893	0	37	0.0	-12.34	306.14	3.18	-9.16
O=C1NCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708894	0	28	0.0	-24.58	259.34	-2.77	-27.35
CC(C#N)OCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708895	0	30	0.0	-19.12	281.04	0.75	-18.37
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C(F)F	REAL250004708896	0	24	0.0	-19.29	243.60	0.34	-18.95
CC1=NOC(C)=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708897	0	31	0.0	-15.10	276.97	1.88	-13.22
COC(C)(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708898	0	34	0.0	-16.84	297.39	0.37	-16.47
CN1C=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708899	0	29	0.0	-18.21	270.70	0.69	-17.52
C=CCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708900	0	35	0.0	-12.77	306.72	3.62	-9.15
O=C(CC1CC1)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708901	0	31	0.0	-19.77	282.83	2.45	-17.32
CC(C)CC(C)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708902	0	37	0.0	-12.06	300.82	3.18	-8.88
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CCC1	REAL250004708903	0	31	0.0	-18.96	278.70	2.21	-16.75
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOC1CCCC1	REAL250004708904	0	36	0.0	-14.52	305.99	2.74	-11.78
COC(C)(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708905	0	34	0.0	-16.84	297.39	0.37	-16.47
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004708906	0	28	0.0	-15.02	269.21	1.22	-13.80
CCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708907	0	29	0.0	-14.65	261.44	0.31	-14.34
CC1CCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708908	0	33	0.0	-15.19	284.51	1.23	-13.96
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CCCC1	REAL250004708909	0	34	0.0	-18.95	295.84	2.82	-16.13
COCC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708910	0	28	0.0	-22.62	264.60	0.28	-22.34
CC1=NOC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708911	0	27	0.0	-17.01	259.40	-1.41	-18.42
CCCCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708912	0	40	0.0	-12.42	336.90	4.62	-7.80
COCCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708913	0	33	0.0	-16.43	295.07	-0.35	-16.78
CC1=NC(C)=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708914	0	31	0.0	-17.18	281.17	-0.80	-17.98
CC1=NN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708915	0	27	0.0	-19.86	259.94	-4.08	-23.94
CC1(C(=O)CN2C(=O)C3=CC=CN=C3S2(=O)=O)CC1	REAL250004708916	0	31	0.0	-18.43	280.39	2.05	-16.38
CCN1N=CN=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708917	0	31	0.0	-17.29	283.46	2.15	-15.14
CN1N=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708918	0	27	0.0	-18.75	259.43	-1.25	-20.00
CC(C)(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708919	0	33	0.0	-18.39	288.94	1.91	-16.48
COCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708920	0	32	0.0	-13.50	284.58	0.56	-12.94
CC(C)(C#N)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708921	0	32	0.0	-17.24	283.93	2.00	-15.24
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCCF	REAL250004708922	0	28	0.0	-13.48	257.50	1.63	-11.85
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004708923	0	24	0.0	-16.14	246.59	-0.38	-16.52
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004708924	0	24	0.0	-17.59	246.47	-0.65	-18.24
C=C(C)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708925	0	29	0.0	-12.23	263.84	1.95	-10.28
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCCCF	REAL250004708926	0	31	0.0	-14.39	279.00	2.41	-11.98
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCC(=O)CC1	REAL250004708927	0	34	0.0	-16.14	288.33	2.23	-13.91
CCOC1CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004708928	0	36	0.0	-13.21	311.02	1.97	-11.24
CCOC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708929	0	28	0.0	-17.73	264.19	1.15	-16.58
CC1(C)OCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708930	0	34	0.0	-15.20	296.29	0.73	-14.47
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004708931	0	24	0.0	-15.87	245.55	-1.08	-16.95
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004708932	0	28	0.0	-15.47	264.31	1.13	-14.34
CC(O)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708933	0	29	0.0	-14.22	261.26	-1.78	-16.00
COC(=O)C(C)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708934	0	34	0.0	-17.91	302.19	2.02	-15.89
CCCNC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708935	0	32	0.0	-20.84	289.47	-0.66	-21.50
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004708936	0	26	0.0	-12.80	257.81	1.92	-10.88
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCC1=CON=C1	REAL250004708937	0	31	0.0	-17.23	285.81	1.91	-15.32
CC1=CC=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708938	0	31	0.0	-16.09	284.40	1.77	-14.32
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1=CCCCC1	REAL250004708939	0	36	0.0	-12.24	305.11	3.96	-8.28
C=CCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708940	0	32	0.0	-12.64	285.22	2.84	-9.80
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC(F)=C(F)F	REAL250004708941	0	26	0.0	-12.47	260.18	1.56	-10.91
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004708942	0	28	0.0	-18.18	269.21	1.10	-17.08
CC(=O)CCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708943	0	36	0.0	-18.56	317.11	2.97	-15.59
N#CC1=CC=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004708944	0	30	0.0	-16.38	288.69	3.36	-13.02
CC1=NON=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708945	0	27	0.0	-18.10	255.02	-0.39	-18.49
CC1=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=CO1	REAL250004708946	0	28	0.0	-17.19	265.23	-1.67	-18.86
CC1=NOC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708947	0	28	0.0	-15.85	258.72	0.96	-14.89
O=C1NCCC1CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708948	0	33	0.0	-18.60	289.28	-0.97	-19.57
CCC1=NOC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708949	0	31	0.0	-15.36	285.14	1.97	-13.39
C=CCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708950	0	30	0.0	-14.74	273.93	1.26	-13.48
CC1=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)SN=N1	REAL250004708951	0	27	0.0	-15.63	262.27	0.23	-15.40
O=C1CCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004708952	0	29	0.0	-21.59	265.14	1.46	-20.13
CC1=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NC=N1	REAL250004708953	0	30	0.0	-16.47	279.30	1.57	-14.90
CN1N=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708954	0	28	0.0	-17.17	264.69	-0.82	-17.99
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004708955	0	24	0.0	-17.59	246.47	-0.65	-18.24
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004708956	0	29	0.0	-14.50	269.24	2.20	-12.30
COC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708957	0	25	0.0	-17.95	242.33	0.22	-17.73
CC(C)(C)CC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708958	0	36	0.0	-18.26	305.10	2.81	-15.45
CC(C)=CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708959	0	29	0.0	-12.87	259.57	1.94	-10.93
CC1=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)SC=N1	REAL250004708960	0	28	0.0	-14.65	266.53	0.81	-13.84
C#CCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708961	0	27	0.0	-14.63	256.69	2.02	-12.61
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOC1CCC1	REAL250004708962	0	33	0.0	-14.40	288.14	2.09	-12.31
CCCC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708963	0	30	0.0	-19.30	273.38	1.68	-17.62
CCC(C)(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708964	0	36	0.0	-18.55	303.17	2.41	-16.14
CN1N=NC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708965	0	28	0.0	-18.20	256.75	-0.71	-18.91
CN(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708966	0	29	0.0	-21.42	264.90	-0.32	-21.74
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004708967	0	25	0.0	-17.34	242.81	0.29	-17.05
CC1=NOC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004708968	0	28	0.0	-16.83	264.75	1.16	-15.67
CN1N=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004708969	0	28	0.0	-17.17	264.69	-0.82	-17.99
CC(C)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708970	0	34	0.0	-12.45	289.98	2.79	-9.66
COC1=NOC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004708971	0	29	0.0	-16.89	275.76	-1.43	-18.32
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1=CCCCC1	REAL250004708972	0	36	0.0	-12.24	305.11	3.96	-8.28
CC1(C)CCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004708973	0	38	0.0	-12.08	308.93	3.67	-8.41
CC1(C)CCC(N2C(=O)C3=CC=CN=C3S2(=O)=O)C1=O	REAL250004708974	0	34	0.0	-17.48	292.14	2.01	-15.47
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1(O)CCC1	REAL250004708975	0	33	0.0	-13.95	285.45	-0.40	-14.35
CCC(C)(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708976	0	36	0.0	-18.55	303.17	2.41	-16.14
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCC(F)(F)F	REAL250004708977	0	28	0.0	-15.16	269.04	1.88	-13.28
CCC(CN1C(=O)C2=CC=CN=C2S1(=O)=O)OC	REAL250004708978	0	32	0.0	-13.41	275.57	0.65	-12.76
COC(CC(C)C)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708979	0	38	0.0	-13.28	309.87	3.33	-9.95
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOCC1CCC1	REAL250004708980	0	36	0.0	-14.42	309.68	2.42	-12.00
O=C1C2=CC=CN=C2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004708981	0	30	0.0	-13.87	267.37	-1.39	-15.26
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CCCC1	REAL250004708982	0	30	0.0	-12.40	266.07	2.67	-9.73
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCC1CCOC1	REAL250004708983	0	36	0.0	-14.34	304.86	1.51	-12.83
CC(C)(CCN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CC1	REAL250004708984	0	38	0.0	-12.28	308.35	3.63	-8.65
CC1=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=CS1	REAL250004708985	0	29	0.0	-13.06	279.70	2.72	-10.34
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004708986	0	24	0.0	-15.87	245.55	-1.08	-16.95
O=C1C2=CC=CN=C2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004708987	0	23	0.0	-12.12	251.26	1.63	-10.49
COC(=O)C=C(C)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708988	0	32	0.0	-15.65	293.07	1.89	-13.76
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004708989	0	24	0.0	-16.14	246.59	-0.38	-16.52
O=C1C2=CC=CN=C2S(=O)(=O)N1CN1C=C(Cl)C=N1	REAL250004708990	0	26	0.0	-15.91	266.05	1.33	-14.58
CC(C)(O)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708991	0	32	0.0	-13.85	277.79	-1.28	-15.13
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCC1	REAL250004708992	0	29	0.0	-12.39	255.81	2.02	-10.37
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOCCO	REAL250004708993	0	30	0.0	-17.15	272.81	-2.73	-19.88
C=C(Cl)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708994	0	23	0.0	-13.54	234.28	1.13	-12.41
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CN=CS1	REAL250004708995	0	25	0.0	-14.22	252.58	0.22	-14.00
CCC(CC)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708996	0	34	0.0	-11.94	272.96	2.39	-9.55
CCC(C)(C)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004708997	0	37	0.0	-12.17	298.87	2.88	-9.29
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1CCCCO1	REAL250004708998	0	36	0.0	-13.25	303.93	1.86	-11.39
O=C1C2=CC=CN=C2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004708999	0	23	0.0	-12.12	251.26	1.63	-10.49
CC(=O)OCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709000	0	28	0.0	-17.46	262.90	1.15	-16.31
CC(C)C(O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709001	0	32	0.0	-13.67	273.26	-0.75	-14.42
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1COCOC1	REAL250004709002	0	31	0.0	-15.36	265.79	-0.28	-15.64
CN1CCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1=O	REAL250004709003	0	33	0.0	-16.48	287.11	0.56	-15.92
CC1CCCCC1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709004	0	38	0.0	-12.06	295.87	3.35	-8.71
CC(C)CC(=O)OCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709005	0	34	0.0	-16.10	295.28	2.47	-13.63
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004709006	0	25	0.0	-15.00	252.63	0.79	-14.21
CCOC(=O)C=CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709007	0	32	0.0	-17.19	298.52	2.27	-14.92
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCC1CCC1	REAL250004709008	0	35	0.0	-12.52	299.14	3.58	-8.94
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004709009	0	25	0.0	-15.00	252.63	0.79	-14.21
CCCC(C)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709010	0	40	0.0	-12.33	329.71	4.20	-8.13
CC(O)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709011	0	29	0.0	-14.22	261.26	-1.78	-16.00
N#CCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709012	0	26	0.0	-19.63	250.27	1.24	-18.39
CC1(C)CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004709013	0	35	0.0	-12.26	296.06	3.12	-9.14
CCOC(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CC1	REAL250004709014	0	36	0.0	-12.97	306.66	2.96	-10.01
C#CCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709015	0	28	0.0	-16.94	266.82	1.22	-15.72
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC=CC1	REAL250004709016	0	30	0.0	-12.76	261.08	2.45	-10.31
CC(C)=CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709017	0	32	0.0	-12.38	281.59	2.72	-9.66
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1CCC1	REAL250004709018	0	32	0.0	-12.41	277.59	2.80	-9.61
CC1(CN2C(=O)C3=CC=CN=C3S2(=O)=O)COC1	REAL250004709019	0	30	0.0	-13.54	260.17	-0.22	-13.76
CC1=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NO1	REAL250004709020	0	28	0.0	-17.15	264.75	1.12	-16.03
CC1=NN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)S1	REAL250004709021	0	27	0.0	-18.63	269.02	-0.22	-18.85
CC1=NC=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004709022	0	28	0.0	-16.91	265.24	-1.44	-18.35
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC2CC2C1	REAL250004709023	0	33	0.0	-12.51	280.04	3.30	-9.21
CC(Cl)=CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709024	0	26	0.0	-12.79	255.92	1.81	-10.98
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1=COC=C1	REAL250004709025	0	28	0.0	-23.35	271.83	1.12	-22.23
CC1=CN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004709026	0	28	0.0	-17.66	265.24	-1.47	-19.13
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NN=CS1	REAL250004709027	0	24	0.0	-18.43	247.05	-0.94	-19.37
COC(=O)CCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709028	0	34	0.0	-16.05	306.37	2.31	-13.74
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=NC(F)=C1	REAL250004709029	0	28	0.0	-15.90	269.13	1.15	-14.75
CCCOCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709030	0	29	0.0	-13.60	259.35	-0.58	-14.18
O=C1C2=CC=CN=C2S(=O)(=O)N1COC1CCCCC1	REAL250004709031	0	36	0.0	-13.36	293.87	1.17	-12.19
CC1OCCC1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709032	0	33	0.0	-12.59	279.61	0.96	-11.63
CC1(C)COC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004709033	0	36	0.0	-14.63	303.34	1.92	-12.71
CC1=NC=CN=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709034	0	30	0.0	-16.32	268.30	-0.06	-16.38
COC1CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004709035	0	33	0.0	-14.80	289.08	1.02	-13.78
CC(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C(C)(C)C	REAL250004709036	0	37	0.0	-11.78	291.81	2.64	-9.14
CC1(C)COC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004709037	0	36	0.0	-14.63	303.34	1.92	-12.71
CC(C(=O)C(C)(C)C)N1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709038	0	36	0.0	-15.50	300.88	3.57	-11.93
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCC1CC1	REAL250004709039	0	32	0.0	-12.74	282.63	3.06	-9.68
CC1=NOC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709040	0	28	0.0	-15.85	258.72	0.96	-14.89
CC(C)C(O)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709041	0	35	0.0	-12.79	296.04	-0.24	-13.03
CC1=NSC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004709042	0	28	0.0	-15.23	274.39	1.38	-13.85
C=CC=CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709043	0	30	0.0	-12.81	277.48	2.70	-10.11
O=C1OCCN1CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709044	0	31	0.0	-22.55	284.19	0.14	-22.41
O=C1C2=CC=CN=C2S(=O)(=O)N1CCN1C=NN=N1	REAL250004709045	0	27	0.0	-19.66	258.84	0.14	-19.52
CN(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709046	0	29	0.0	-21.42	264.90	-0.32	-21.74
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NOCC1	REAL250004709047	0	27	0.0	-20.81	252.56	-0.20	-21.01
N#CC1=CC=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004709048	0	27	0.0	-16.58	269.83	1.65	-14.93
CC1=CON=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709049	0	28	0.0	-16.72	258.48	0.93	-15.79
O=C(OCN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CC1	REAL250004709050	0	29	0.0	-16.79	267.57	2.04	-14.75
CC(F)(F)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709051	0	31	0.0	-16.38	283.53	2.40	-13.98
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC12CCOC2	REAL250004709052	0	34	0.0	-13.81	294.50	1.34	-12.47
O=C1C2=CC=CN=C2S(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004709053	0	36	0.0	-12.41	314.60	4.54	-7.87
CC1=NC=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)S1	REAL250004709054	0	28	0.0	-15.21	274.53	0.93	-14.28
CC(C#N)=CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709055	0	27	0.0	-16.77	259.36	1.65	-15.12
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOC1CC1	REAL250004709056	0	30	0.0	-15.13	271.75	1.13	-14.00
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1=CC=NS1	REAL250004709057	0	28	0.0	-14.85	274.14	1.55	-13.30
CC(F)(F)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709058	0	31	0.0	-16.38	283.53	2.40	-13.98
CC(F)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709059	0	28	0.0	-13.33	256.77	1.57	-11.76
COCC(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C(C)C	REAL250004709060	0	38	0.0	-13.30	303.14	1.78	-11.52
CCC1=NC=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004709061	0	31	0.0	-16.48	286.72	-0.68	-17.16
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOC1CCOC1	REAL250004709062	0	34	0.0	-15.52	296.95	-0.27	-15.79
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CSC=N1	REAL250004709063	0	25	0.0	-15.47	252.44	-0.02	-15.49
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004709064	0	26	0.0	-12.80	257.81	1.92	-10.88
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCOC1CCC1	REAL250004709065	0	36	0.0	-14.40	312.10	2.16	-12.24
C=C(C)CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709066	0	32	0.0	-12.87	285.34	2.73	-10.14
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCCCC1CC1	REAL250004709067	0	38	0.0	-12.61	325.52	4.63	-7.98
CC1=CON=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709068	0	28	0.0	-16.72	258.48	0.93	-15.79
CC1=NC=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C=N1	REAL250004709069	0	30	0.0	-15.75	279.30	0.96	-14.79
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOC(F)F	REAL250004709070	0	26	0.0	-15.48	251.19	-0.32	-15.80
O=C1C2=CC=CN=C2S(=O)(=O)N1CCOC1CC1	REAL250004709071	0	30	0.0	-15.13	271.75	1.13	-14.00
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NON=C1	REAL250004709072	0	24	0.0	-19.25	239.47	-1.00	-20.25
C#CCCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709073	0	36	0.0	-14.04	321.19	4.36	-9.68
CC1=CN(C)N=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709074	0	32	0.0	-17.47	286.74	1.37	-16.10
COCC(C)=CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709075	0	33	0.0	-15.07	291.24	1.18	-13.89
CN1C=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004709076	0	29	0.0	-18.21	270.70	0.69	-17.52
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CCC(C)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709079	0	34	0.0	-12.28	286.71	2.66	-9.62
CCN1N=CC=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709080	0	32	0.0	-17.54	288.22	1.45	-16.09
CCOC(=O)C=CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709081	0	32	0.0	-17.19	298.52	2.27	-14.92
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O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCC(F)C1	REAL250004709085	0	32	0.0	-12.77	275.12	2.87	-9.90
CCC1=NOC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004709086	0	31	0.0	-16.38	286.22	1.89	-14.49
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CCC(=O)C(C)=CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709089	0	31	0.0	-14.40	265.34	2.27	-12.13
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCC(F)CC1	REAL250004709090	0	35	0.0	-13.41	290.53	3.16	-10.25
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CC(=O)OCC#CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709092	0	30	0.0	-18.29	292.50	2.42	-15.87
C[C@@H]1CCC[C@H]1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709093	0	35	0.0	-12.07	289.28	3.13	-8.94
CC1=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=CS1	REAL250004709094	0	28	0.0	-15.70	274.37	0.69	-15.01
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CC(=O)CCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709096	0	33	0.0	-16.22	295.50	2.19	-14.03
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CC1(CCN2C(=O)C3=CC=CN=C3S2(=O)=O)CC1	REAL250004709098	0	32	0.0	-12.35	277.38	2.62	-9.73
C#CCNC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709099	0	28	0.0	-20.45	273.74	-0.92	-21.37
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC(F)C1	REAL250004709100	0	29	0.0	-13.30	262.57	2.11	-11.19
CC(=O)CCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709101	0	34	0.0	-17.73	306.03	1.04	-16.69
C#CCNC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709102	0	28	0.0	-20.45	273.74	-0.92	-21.37
CCC1=NOC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004709103	0	31	0.0	-16.38	286.22	1.89	-14.49
CC1(C)CCOC1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709104	0	36	0.0	-14.40	299.15	1.22	-13.18
CC(CC(F)F)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709105	0	31	0.0	-14.48	274.64	2.15	-12.33
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCC(F)C1	REAL250004709106	0	35	0.0	-12.71	291.81	3.19	-9.52
CC1=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NO1	REAL250004709107	0	27	0.0	-17.93	259.40	-1.50	-19.43
NC1=NN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004709108	0	26	0.0	-19.90	253.25	-6.70	-26.60
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C=CCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709112	0	29	0.0	-12.81	263.72	2.06	-10.75
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CC1=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)N(C)N=C1	REAL250004709116	0	32	0.0	-15.16	276.90	1.28	-13.88
C[C@@H]1[C@@H](CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1(F)F	REAL250004709117	0	29	0.0	-15.35	271.48	2.30	-13.05
COCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709118	0	29	0.0	-14.44	263.09	-0.21	-14.65
CC(=O)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709119	0	26	0.0	-15.82	253.99	-0.03	-15.85
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CC1=NN(C)C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004709123	0	32	0.0	-16.13	284.25	1.07	-15.06
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CCC=CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709126	0	29	0.0	-12.66	263.49	2.16	-10.50
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CC=CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709128	0	29	0.0	-12.50	263.93	2.13	-10.37
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CN1C=NN=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709131	0	28	0.0	-21.45	256.54	2.03	-19.42
CCN(C)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709132	0	32	0.0	-21.41	286.06	0.66	-20.75
CCN(CC)C(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709133	0	35	0.0	-20.65	306.03	1.58	-19.07
O=C1C2=CC=CN=C2S(=O)(=O)N1CCCC1CCCC1	REAL250004709134	0	38	0.0	-12.48	315.12	4.10	-8.38
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N#CSCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709136	0	24	0.0	-15.44	252.35	0.84	-14.60
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1COCCO1	REAL250004709137	0	34	0.0	-14.45	294.80	-0.01	-14.46
CC1(CCCN2C(=O)C3=CC=CN=C3S2(=O)=O)CC1	REAL250004709138	0	35	0.0	-12.62	298.87	3.43	-9.19
CC1(C)CC1CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709139	0	35	0.0	-12.44	301.07	3.43	-9.01
CCC1=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NO1	REAL250004709140	0	31	0.0	-16.75	286.24	1.90	-14.85
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CCC1=NN=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004709142	0	30	0.0	-18.71	281.42	-3.32	-22.03
O=C1C2=CC=CN=C2S(=O)(=O)N1CC#CCO	REAL250004709143	0	25	0.0	-17.36	246.91	-1.90	-19.26
CC1=C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)N(C)N=C1	REAL250004709144	0	32	0.0	-15.16	276.90	1.28	-13.88
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC2(CC2F)C1	REAL250004709145	0	33	0.0	-13.11	294.84	3.52	-9.59
C=C(CO)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709146	0	27	0.0	-13.93	248.26	-1.89	-15.82
CC1CCC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004709147	0	35	0.0	-12.25	289.29	3.17	-9.08
CC1=CN(C)C(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004709148	0	32	0.0	-18.30	284.94	1.91	-16.39
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=C(F)N=C1	REAL250004709149	0	28	0.0	-15.60	269.10	1.13	-14.47
CC(CCN1C(=O)C2=CC=CN=C2S1(=O)=O)C(F)F	REAL250004709150	0	31	0.0	-14.63	279.73	2.24	-12.39
CCCCC(O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709151	0	35	0.0	-14.37	301.11	0.74	-13.63
CC1CCOC1CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709152	0	36	0.0	-13.44	300.31	1.45	-11.99
CC(C)CCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709153	0	38	0.0	-14.40	322.01	2.40	-12.00
CCCC(CCC)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709154	0	40	0.0	-11.67	315.16	3.89	-7.78
CCC(C)CC(C)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709155	0	40	0.0	-12.07	318.94	3.81	-8.26
CCCCC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709156	0	33	0.0	-19.36	294.88	2.46	-16.90
O=C(CN1C(=O)C2=CC=CN=C2S1(=O)=O)C1CCCO1	REAL250004709157	0	32	0.0	-22.48	288.10	1.53	-20.95
CCCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709158	0	32	0.0	-14.54	282.94	1.11	-13.43
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004709159	0	27	0.0	-16.13	257.61	0.96	-15.17
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004709160	0	25	0.0	-15.40	252.61	0.12	-15.28
CC1=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C(C)O1	REAL250004709161	0	31	0.0	-17.06	280.67	-0.94	-18.00
CC1=NSC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=N1	REAL250004709162	0	27	0.0	-15.82	269.47	0.26	-15.56
CCCC(O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709163	0	32	0.0	-14.38	279.61	-0.04	-14.42
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1CCCOC1	REAL250004709164	0	36	0.0	-13.30	301.19	1.52	-11.78
CC1CCC(CCN2C(=O)C3=CC=CN=C3S2(=O)=O)O1	REAL250004709165	0	36	0.0	-13.47	307.15	1.86	-11.61
CN1C=C(CCN2C(=O)C3=CC=CN=C3S2(=O)=O)N=N1	REAL250004709166	0	31	0.0	-19.76	286.11	0.21	-19.55
CC1(C)CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NO1	REAL250004709167	0	33	0.0	-20.71	294.27	1.17	-19.54
C=C1CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004709168	0	30	0.0	-12.87	269.43	2.54	-10.33
CC1=NC=CN=C1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004709169	0	30	0.0	-16.32	268.30	-0.06	-16.38
CC(=O)N(C)S(=O)(=O)C1=CC=C(Br)C=C1	REAL250004709170	0	25	0.0	-13.43	242.55	4.06	-9.37
CC(=O)N(C)S(=O)(=O)C1=CC=C(Br)C=C1	REAL250004709171	0	25	0.0	-13.43	242.55	4.06	-9.37
CC1=CC=C(OCCN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709172	0	38	0.0	-14.94	319.21	3.57	-11.37
CC1=CC=CC(OCCN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709173	0	38	0.0	-15.24	319.54	3.59	-11.65
CC1=CC=CC=C1OCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709174	0	38	0.0	-14.14	317.90	3.62	-10.52
CC1=NOC(C)=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709175	0	33	0.0	-15.74	284.01	1.55	-14.19
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NC(N)=O	REAL250004709176	0	29	0.0	-28.62	258.12	-3.96	-32.58
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1[N+](=O)[O-]	REAL250004709177	0	33	0.0	-12.15	280.63	3.32	-8.83
CC1C(=O)N(C)S(=O)(=O)N1CCOC1=CC=CC=C1	REAL250004709178	0	35	0.0	-14.97	297.81	2.89	-12.08
CC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709179	0	29	0.0	-15.05	259.12	-4.06	-19.11
CNC(=O)NC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709180	0	32	0.0	-28.69	279.61	-2.57	-31.26
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CC=CN1	REAL250004709181	0	31	0.0	-19.08	277.42	0.55	-18.53
CCCCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709182	0	37	0.0	-16.83	308.98	-0.29	-17.12
COCCCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709183	0	38	0.0	-17.59	321.15	-2.00	-19.59
C=CCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709184	0	32	0.0	-16.75	278.79	-1.27	-18.02
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)OC(C)(C)C	REAL250004709185	0	36	0.0	-13.47	295.28	1.78	-11.69
CC(C)OCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709186	0	34	0.0	-12.62	279.90	1.00	-11.62
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CN(C)C=C1	REAL250004709187	0	34	0.0	-16.93	300.76	2.45	-14.48
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NCCC#N	REAL250004709188	0	32	0.0	-25.40	286.83	-1.32	-26.72
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)S1	REAL250004709189	0	28	0.0	-12.88	271.42	2.14	-10.74
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N1CCNC1=O	REAL250004709190	0	33	0.0	-15.79	286.28	-2.38	-18.17
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(C#N)=C1	REAL250004709191	0	32	0.0	-17.30	291.58	3.07	-14.23
CC(C)OC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709192	0	33	0.0	-14.34	282.46	1.38	-12.96
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N1CCCC1	REAL250004709193	0	35	0.0	-16.94	290.08	0.56	-16.38
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N1CCCCC1	REAL250004709194	0	38	0.0	-16.41	303.71	1.29	-15.12
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CC=CC=C1	REAL250004709195	0	33	0.0	-16.49	286.08	2.60	-13.89
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCC1	REAL250004709196	0	37	0.0	-9.83	288.17	2.79	-7.04
CCNC(=O)NC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709197	0	35	0.0	-28.02	301.09	-1.73	-29.75
CCCCOC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709198	0	36	0.0	-14.03	304.78	2.23	-11.80
CC1=CC=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709199	0	34	0.0	-10.81	275.91	3.43	-7.38
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004709200	0	31	0.0	-14.24	265.95	2.69	-11.55
CCOC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709201	0	30	0.0	-14.36	262.22	0.66	-13.70
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C#N)C=C1	REAL250004709202	0	32	0.0	-15.65	291.03	3.07	-12.58
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)C=C1	REAL250004709203	0	31	0.0	-12.24	287.25	3.19	-9.05
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C([N+](=O)[O-])C=C1	REAL250004709204	0	33	0.0	-17.84	298.74	3.35	-14.49
CC1=CC=C(C)C(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709205	0	37	0.0	-9.91	303.39	4.00	-5.91
CC1C(=O)N(C)S(=O)(=O)N1CC=CC1=CC=CC=C1	REAL250004709206	0	35	0.0	-12.08	301.22	3.98	-8.10
CCOC1=CC=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709207	0	38	0.0	-11.99	316.60	3.86	-8.13
CC(C)C(C)NC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709208	0	40	0.0	-16.68	323.36	0.47	-16.21
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004709209	0	31	0.0	-14.23	277.07	2.75	-11.48
CC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709210	0	34	0.0	-11.37	292.13	3.36	-8.01
CC(C)CNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709211	0	37	0.0	-16.69	306.35	-0.32	-17.01
CCCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709212	0	34	0.0	-16.92	287.48	-1.06	-17.98
COC(=O)CNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709213	0	34	0.0	-16.81	299.31	-1.71	-18.52
CCN(CC)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709214	0	37	0.0	-16.35	304.04	1.17	-15.18
CC1C(=O)N(C)S(=O)(=O)N1CCCC1=CC=CC=C1	REAL250004709215	0	37	0.0	-11.93	313.17	4.23	-7.70
COC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709216	0	35	0.0	-14.20	300.23	1.99	-12.21
CC(C)NC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709217	0	34	0.0	-16.71	286.16	-1.03	-17.74
CCC(C)NC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709218	0	37	0.0	-16.73	306.79	-0.07	-16.80
CC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=CS1	REAL250004709219	0	30	0.0	-14.31	277.07	0.39	-13.92
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCO1	REAL250004709220	0	35	0.0	-9.53	284.48	0.83	-8.70
CC1C(=O)N(C)S(=O)(=O)N1CC1CC1(Cl)Cl	REAL250004709221	0	28	0.0	-9.83	273.27	2.22	-7.61
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NC1CC1	REAL250004709222	0	32	0.0	-17.46	280.45	-0.86	-18.32
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NC1=CC=CC=C1	REAL250004709223	0	35	0.0	-19.36	304.43	1.15	-18.21
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N1CCOCC1	REAL250004709224	0	36	0.0	-17.85	294.91	-1.13	-18.98
CC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709225	0	34	0.0	-11.35	292.10	3.35	-8.00
CC1=CC(C)=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709226	0	37	0.0	-11.32	313.33	3.99	-7.33
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CC=CS1	REAL250004709227	0	30	0.0	-15.17	281.76	1.80	-13.37
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NC1CCCC1	REAL250004709228	0	38	0.0	-16.77	309.57	0.34	-16.43
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(Cl)=C1	REAL250004709229	0	31	0.0	-13.25	287.40	3.20	-10.05
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1Cl	REAL250004709230	0	31	0.0	-12.82	271.76	2.99	-9.83
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004709231	0	31	0.0	-13.00	276.93	2.74	-10.26
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C(C)(C)C	REAL250004709232	0	35	0.0	-14.76	286.97	1.53	-13.23
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC([N+](=O)[O-])=C1	REAL250004709233	0	33	0.0	-20.89	298.93	3.35	-17.54
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC2=CC=CC=C2O1	REAL250004709234	0	33	0.0	-15.33	289.19	0.20	-15.13
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004709235	0	31	0.0	-14.23	277.07	2.75	-11.48
CC1C(=O)N(C)S(=O)(=O)N1CCCOC1=CC=CC=C1	REAL250004709236	0	38	0.0	-13.46	318.00	2.91	-10.55
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709237	0	30	0.0	-11.29	263.41	0.92	-10.37
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC(N)=NC(N)=N1	REAL250004709238	0	32	0.0	-14.16	285.52	0.14	-14.02
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=C(Cl)N1C	REAL250004709239	0	31	0.0	-11.02	279.07	1.70	-9.32
CCCCCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709240	0	40	0.0	-16.89	330.48	0.49	-16.40
CC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709241	0	34	0.0	-11.35	292.10	3.35	-8.00
C#CCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709242	0	30	0.0	-16.82	271.75	-1.33	-18.15
CCCN1N=NN=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709243	0	35	0.0	-14.73	297.98	0.41	-14.32
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(F)=C1F	REAL250004709244	0	31	0.0	-18.52	272.21	2.75	-15.77
CC1C(=O)N(C)S(=O)(=O)N1CC1=C(Cl)SN=N1	REAL250004709245	0	26	0.0	-9.88	265.14	-0.37	-10.25
CC1=CC=C(C(=O)CN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709246	0	36	0.0	-16.91	312.28	3.35	-13.56
CC1C(=O)N(C)S(=O)(=O)N1CCC(F)(F)F	REAL250004709247	0	27	0.0	-10.84	246.25	0.68	-10.16
CC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709248	0	30	0.0	-17.00	267.56	0.86	-16.14
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C(N)=O)C=C1	REAL250004709249	0	35	0.0	-17.30	305.07	-0.55	-17.85
CC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709250	0	29	0.0	-13.37	262.21	-1.78	-15.15
COC1=CC=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709251	0	35	0.0	-11.93	294.96	2.99	-8.94
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(C#N)=C1	REAL250004709252	0	32	0.0	-17.30	291.58	3.07	-14.23
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1C#N	REAL250004709253	0	32	0.0	-17.70	284.37	3.10	-14.60
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CC=CN1C	REAL250004709254	0	34	0.0	-16.12	295.15	2.21	-13.91
COC1=CC=C(C)C=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709255	0	38	0.0	-11.90	316.42	3.64	-8.26
CC1=CC=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709256	0	34	0.0	-10.81	275.91	3.43	-7.38
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCCCC1	REAL250004709257	0	39	0.0	-15.82	316.64	3.11	-12.71
CCC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709258	0	32	0.0	-14.68	284.22	-3.61	-18.29
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NC1=NOC=C1	REAL250004709259	0	31	0.0	-18.61	274.20	-0.57	-19.18
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(C#N)=CC=C1F	REAL250004709260	0	32	0.0	-15.31	286.68	3.08	-12.23
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C#N)C=C1F	REAL250004709261	0	32	0.0	-18.18	293.21	3.22	-14.96
CC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709262	0	29	0.0	-14.69	258.63	-1.23	-15.92
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)N=C1	REAL250004709263	0	30	0.0	-14.00	282.43	1.33	-12.67
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N1CCC1	REAL250004709264	0	32	0.0	-17.90	273.72	-0.22	-18.12
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN2C=CC=NC2=N1	REAL250004709265	0	33	0.0	-26.83	292.31	3.75	-23.08
CC1=CC(C(=O)CN2C(C)C(=O)N(C)S2(=O)=O)=C(C)N1	REAL250004709266	0	37	0.0	-15.79	318.62	1.86	-13.93
CCCC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709267	0	35	0.0	-14.35	301.61	0.14	-14.21
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NCC1CC1	REAL250004709268	0	35	0.0	-17.40	301.88	-0.18	-17.58
CCC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=CS1	REAL250004709269	0	33	0.0	-14.39	292.84	0.93	-13.46
CC(C)C1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709270	0	35	0.0	-14.34	300.93	-0.17	-14.51
CCC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709271	0	32	0.0	-14.58	280.09	-0.62	-15.20
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN2C=CC=CC2=N1	REAL250004709272	0	34	0.0	-20.13	292.23	2.87	-17.26
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN=NN1C1CC1	REAL250004709273	0	33	0.0	-15.61	283.34	0.40	-15.21
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=N1	REAL250004709274	0	30	0.0	-14.78	265.59	0.86	-13.92
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSC=N1	REAL250004709275	0	27	0.0	-14.26	255.26	-0.32	-14.58
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=CN1C(F)F	REAL250004709276	0	31	0.0	-16.41	277.42	1.04	-15.37
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C([N+](=O)[O-])C=C1	REAL250004709277	0	33	0.0	-17.84	298.74	3.35	-14.49
CCN(C)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709278	0	34	0.0	-16.91	284.07	0.26	-16.65
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(C(N)=O)=C1	REAL250004709279	0	35	0.0	-21.37	305.27	-0.54	-21.91
CCCCC(CC)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709280	0	42	0.0	-9.26	323.94	4.05	-5.21
CCCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709281	0	42	0.0	-9.84	335.61	4.20	-5.64
CCCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709282	0	42	0.0	-9.84	335.61	4.20	-5.64
CCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709283	0	39	0.0	-9.81	314.11	3.42	-6.39
CCCCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709284	0	45	0.0	-9.75	357.11	4.98	-4.77
CCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709285	0	39	0.0	-9.81	314.11	3.42	-6.39
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC([N+](=O)[O-])=C1	REAL250004709286	0	33	0.0	-20.89	298.93	3.35	-17.54
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(=O)N(C)C=C1	REAL250004709287	0	34	0.0	-17.37	295.22	1.48	-15.89
CCOC(=O)CCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709288	0	36	0.0	-16.10	305.44	2.03	-14.07
CC1C(=O)N(C)S(=O)(=O)N1CCOCC(F)(F)F	REAL250004709289	0	31	0.0	-16.43	279.21	0.70	-15.73
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=CN1C	REAL250004709290	0	31	0.0	-18.07	267.31	0.92	-17.15
CC1=CC=CC=C1C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709291	0	36	0.0	-16.07	307.19	3.35	-12.72
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=N1	REAL250004709292	0	30	0.0	-14.78	265.59	0.86	-13.92
CCCCOCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709293	0	37	0.0	-12.47	306.45	1.94	-10.53
CC1=C(C)OC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709294	0	33	0.0	-13.53	285.50	-0.68	-14.21
C=C(Br)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709295	0	25	0.0	-12.08	241.00	0.92	-11.16
CC1C(=O)N(C)S(=O)(=O)N1CCN1C=CC=N1	REAL250004709296	0	31	0.0	-14.52	273.07	0.65	-13.87
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N(C)C1CC1	REAL250004709297	0	35	0.0	-17.98	295.10	0.79	-17.19
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NCC#N	REAL250004709298	0	29	0.0	-19.03	265.33	-2.10	-21.13
CC1C(=O)N(C)S(=O)(=O)N1CC1=NOC(C2CC2)=N1	REAL250004709299	0	33	0.0	-13.50	293.83	-0.23	-13.73
CCCC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709300	0	35	0.0	-12.74	305.19	-0.25	-12.99
CC1C(=O)N(C)S(=O)(=O)N1CCCN1CCOC1=O	REAL250004709301	0	36	0.0	-18.82	308.07	0.56	-18.26
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN=C(C2CC2)O1	REAL250004709302	0	33	0.0	-14.73	290.51	-2.41	-17.14
CC(C)C1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709303	0	35	0.0	-13.15	304.51	-0.42	-13.57
CCC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709304	0	32	0.0	-13.04	283.69	-1.01	-14.05
CCCC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709305	0	40	0.0	-11.16	334.91	4.89	-6.27
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C(C)S1	REAL250004709306	0	34	0.0	-10.81	290.07	3.30	-7.51
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004709307	0	31	0.0	-13.00	276.93	2.74	-10.26
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004709308	0	31	0.0	-14.24	265.95	2.69	-11.55
CC(C)C1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709309	0	35	0.0	-14.34	301.42	-2.70	-17.04
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN=NN1C	REAL250004709310	0	29	0.0	-16.24	252.60	-1.25	-17.49
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN=C2CCCN12	REAL250004709311	0	34	0.0	-16.46	288.80	2.29	-14.17
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)OC(C)(C)C	REAL250004709312	0	36	0.0	-13.47	295.28	1.78	-11.69
CC1=CC(C)=C(CN2C(C)C(=O)N(C)S2(=O)=O)C(C)=C1	REAL250004709313	0	40	0.0	-10.36	312.15	4.24	-6.12
CC1C(=O)N(C)S(=O)(=O)N1CCN1C=NC=N1	REAL250004709314	0	30	0.0	-16.73	267.43	2.09	-14.64
CC1C(=O)N(C)S(=O)(=O)N1C[Si](C)(C)C	REAL250004709315	0	33	0.0	-11.03	274.44	4.17	-6.86
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCC1	REAL250004709316	0	37	0.0	-9.83	288.17	2.79	-7.04
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C=C1C#N	REAL250004709317	0	32	0.0	-19.23	288.96	3.09	-16.14
CC1=NON=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709318	0	29	0.0	-14.23	254.37	-0.59	-14.82
CC1=CC(C)=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709319	0	37	0.0	-11.32	313.33	3.99	-7.33
CC1C(=O)N(C)S(=O)(=O)N1CC1CCOCC1	REAL250004709320	0	35	0.0	-11.39	281.81	0.76	-10.63
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NCC1CCC1	REAL250004709321	0	38	0.0	-17.23	318.58	0.32	-16.91
CC1C(=O)N(C)S(=O)(=O)N1CC(F)(F)C(F)F	REAL250004709322	0	27	0.0	-14.43	253.35	0.90	-13.53
CCC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709323	0	37	0.0	-11.27	313.41	4.12	-7.15
CC1C(=O)N(C)S(=O)(=O)N1CCCS(C)(=O)=O	REAL250004709324	0	33	0.0	-23.39	291.76	-2.15	-25.54
COC(=O)CCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709325	0	33	0.0	-16.35	283.58	1.11	-15.24
CC(C)C1=CN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709326	0	36	0.0	-12.84	306.62	0.16	-12.68
CC1C(=O)N(C)S(=O)(=O)N1CC1=NOC2=C1CCCC2	REAL250004709327	0	37	0.0	-10.82	304.74	2.84	-7.98
CSCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709328	0	31	0.0	-12.08	272.85	1.54	-10.54
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C2CCCC2=C1	REAL250004709329	0	38	0.0	-11.86	316.02	4.58	-7.28
COCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709330	0	37	0.0	-11.88	304.79	0.93	-10.95
CC(C)N1C=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709331	0	37	0.0	-15.87	308.41	1.52	-14.35
CC1=CN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709332	0	30	0.0	-13.14	264.35	-1.25	-14.39
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=NN1C	REAL250004709333	0	30	0.0	-18.48	263.33	0.82	-17.66
C=C(CN1C(C)C(=O)N(C)S1(=O)=O)C(=O)OCC	REAL250004709334	0	34	0.0	-16.94	297.98	2.11	-14.83
CC(C)OCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709335	0	37	0.0	-11.74	303.92	1.08	-10.66
CCOC(=O)CCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709336	0	39	0.0	-13.85	326.94	2.81	-11.04
CC1=CC=CC(C)=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709337	0	37	0.0	-10.55	291.50	3.51	-7.04
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C(F)=C1	REAL250004709338	0	31	0.0	-13.77	283.43	2.81	-10.96
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(Cl)=N1	REAL250004709339	0	30	0.0	-17.65	282.47	1.28	-16.37
CON(C)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709340	0	32	0.0	-13.96	276.19	-0.85	-14.81
CC1=NOC(CCCN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709341	0	35	0.0	-17.30	304.75	-0.17	-17.47
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NC(Cl)=C1	REAL250004709342	0	30	0.0	-13.82	282.48	1.35	-12.47
CC1=CSC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709343	0	30	0.0	-10.45	277.22	0.41	-10.04
CC1C(=O)N(C)S(=O)(=O)N1CC1CCOCC1	REAL250004709344	0	35	0.0	-11.39	281.81	0.76	-10.63
CC1C(=O)N(C)S(=O)(=O)N1CCOCC1CCCO1	REAL250004709345	0	39	0.0	-15.63	321.44	0.78	-14.85
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CN(C)N=C1	REAL250004709346	0	33	0.0	-18.40	295.88	0.58	-17.82
CCC1=CN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709347	0	33	0.0	-12.86	285.83	-0.47	-13.33
CC1C(=O)N(C)S(=O)(=O)N1CC(Cl)=CCl	REAL250004709348	0	25	0.0	-13.68	252.49	1.33	-12.35
CC1=NC(C)=C(CN2C(C)C(=O)N(C)S2(=O)=O)S1	REAL250004709349	0	33	0.0	-12.65	294.11	1.17	-11.48
CCOC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709350	0	30	0.0	-14.36	262.22	0.66	-13.70
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCCC1	REAL250004709351	0	36	0.0	-16.08	297.72	2.49	-13.59
CC1=C(C)SC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709352	0	33	0.0	-10.60	292.35	1.40	-9.20
COC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709353	0	34	0.0	-16.21	297.81	-0.66	-16.87
CC1C(=O)N(C)S(=O)(=O)N1CCCCCCCO	REAL250004709354	0	40	0.0	-12.55	325.54	0.09	-12.46
CCOCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709355	0	34	0.0	-11.84	283.65	0.34	-11.50
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCC1	REAL250004709356	0	37	0.0	-9.94	292.53	2.92	-7.02
COCCOCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709357	0	35	0.0	-14.45	297.08	-0.34	-14.79
CC1C(=O)N(C)S(=O)(=O)N1CCCC(C)(C)C#N	REAL250004709358	0	37	0.0	-15.06	304.14	2.38	-12.68
CCOC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)N=C1	REAL250004709359	0	37	0.0	-15.75	310.72	0.76	-14.99
CC1C(=O)N(C)S(=O)(=O)N1CCCS(C)(=O)=O	REAL250004709360	0	33	0.0	-23.39	291.76	-2.15	-25.54
CC1=CC=CC=C1CCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709361	0	40	0.0	-11.90	328.55	4.70	-7.20
CCOCCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709362	0	38	0.0	-17.40	321.43	-1.78	-19.18
CC1C(=O)N(C)S(=O)(=O)N1CC1(CO)COC1	REAL250004709363	0	33	0.0	-14.24	268.22	-3.61	-17.85
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(F)=CC=C1F	REAL250004709364	0	31	0.0	-12.63	278.81	2.90	-9.73
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C=C1F	REAL250004709365	0	31	0.0	-15.27	278.83	2.90	-12.37
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCOC1	REAL250004709366	0	35	0.0	-11.25	282.42	0.77	-10.48
CCC1=NOC(C)=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709367	0	36	0.0	-15.81	306.69	2.18	-13.63
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=NN1C	REAL250004709368	0	34	0.0	-16.04	292.87	0.84	-15.20
COCCC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709369	0	33	0.0	-16.15	283.58	-0.40	-16.55
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCOC1=O	REAL250004709370	0	34	0.0	-18.69	283.70	1.41	-17.28
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC2=CC=CC=C2O1	REAL250004709371	0	34	0.0	-16.51	292.11	2.94	-13.57
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(F)=CC=C1C#N	REAL250004709372	0	32	0.0	-16.39	288.96	3.09	-13.30
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN=C(Cl)S1	REAL250004709373	0	27	0.0	-13.36	266.16	0.11	-13.25
CCOC(=O)COCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709374	0	37	0.0	-20.42	316.01	1.74	-18.68
COC1=NC=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709375	0	34	0.0	-15.05	292.37	0.35	-14.70
CSCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709376	0	31	0.0	-12.08	272.85	1.54	-10.54
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C(C#N)=C1	REAL250004709377	0	32	0.0	-16.36	297.49	3.12	-13.24
CC1C(=O)N(C)S(=O)(=O)N1CCCOC(C)(C)C	REAL250004709378	0	40	0.0	-11.65	317.95	1.47	-10.18
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NN1C	REAL250004709379	0	31	0.0	-14.17	260.08	0.14	-14.03
CC1=NC=C(CN2C(C)C(=O)N(C)S2(=O)=O)S1	REAL250004709380	0	30	0.0	-12.65	271.03	0.31	-12.34
COC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=CC=N1	REAL250004709381	0	34	0.0	-13.39	297.81	-0.59	-13.98
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N(C)C1CC1	REAL250004709382	0	35	0.0	-17.98	295.10	0.79	-17.19
COCCOCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709383	0	35	0.0	-14.45	297.08	-0.34	-14.79
CC1C(=O)N(C)S(=O)(=O)N1CC#CC1=CC=C(F)C=C1	REAL250004709384	0	33	0.0	-13.17	303.89	4.18	-8.99
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=CS1	REAL250004709385	0	27	0.0	-10.26	251.55	0.12	-10.14
COCC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709386	0	38	0.0	-12.94	325.77	2.41	-10.53
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NC(C#N)=C1	REAL250004709387	0	31	0.0	-16.69	286.59	1.24	-15.45
CCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709388	0	39	0.0	-9.81	314.11	3.42	-6.39
CC1C(=O)N(C)S(=O)(=O)N1CCCCC(F)(F)F	REAL250004709389	0	33	0.0	-12.10	289.25	2.24	-9.86
CC(C)CSCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709390	0	40	0.0	-11.56	334.62	3.80	-7.76
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N1CCCC1	REAL250004709391	0	35	0.0	-16.94	290.08	0.56	-16.38
CC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=C(C)S1	REAL250004709392	0	33	0.0	-9.79	291.30	1.22	-8.57
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NCC1CC1	REAL250004709393	0	35	0.0	-17.40	301.88	-0.18	-17.58
COC(=O)CCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709394	0	33	0.0	-16.35	283.58	1.11	-15.24
CC1C(=O)N(C)S(=O)(=O)N1CCOC(=O)N(C)C	REAL250004709395	0	35	0.0	-14.69	290.55	0.32	-14.37
CC1C(=O)N(C)S(=O)(=O)N1CCCC1=CSC=C1	REAL250004709396	0	34	0.0	-11.99	303.54	3.16	-8.83
CC1=CC(F)=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709397	0	34	0.0	-12.38	281.92	3.48	-8.90
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004709398	0	31	0.0	-13.00	276.93	2.74	-10.26
COCC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709399	0	33	0.0	-15.23	292.04	-2.39	-17.62
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(C)(C)CC1	REAL250004709400	0	43	0.0	-9.64	317.15	4.00	-5.64
CC1=CC=CN=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709401	0	33	0.0	-9.82	276.26	1.53	-8.29
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)C=N1	REAL250004709402	0	30	0.0	-15.27	275.98	1.05	-14.22
COCC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709403	0	33	0.0	-17.95	292.29	-2.91	-20.86
CC1=CC=CC(CCCN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709404	0	40	0.0	-12.05	334.58	4.90	-7.15
CC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)S1	REAL250004709405	0	29	0.0	-12.62	271.70	-0.52	-13.14
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C2CCCC2=C1	REAL250004709406	0	38	0.0	-11.86	316.02	4.58	-7.28
CC1C(=O)N(C)S(=O)(=O)N1CN1CCCCC1=O	REAL250004709407	0	35	0.0	-18.89	287.69	1.14	-17.75
CC(C)COC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709408	0	36	0.0	-14.12	303.82	2.12	-12.00
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(CF)C=C1	REAL250004709409	0	34	0.0	-12.71	298.51	3.49	-9.22
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCOCC1	REAL250004709410	0	37	0.0	-18.42	307.47	0.70	-17.72
CC1C(=O)N(C)S(=O)(=O)N1CCOC(C)(C)C	REAL250004709411	0	37	0.0	-12.28	297.76	1.48	-10.80
CC(C)C1=C(CN2C(C)C(=O)N(C)S2(=O)=O)N=CO1	REAL250004709412	0	36	0.0	-10.67	299.69	-0.36	-11.03
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(CO)C=C1	REAL250004709413	0	35	0.0	-13.67	303.34	0.00	-13.67
CCCC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709414	0	40	0.0	-11.16	334.91	4.89	-6.27
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C2COCC2=C1	REAL250004709415	0	36	0.0	-12.86	306.70	1.99	-10.87
CC1=CN=C(CN2C(C)C(=O)N(C)S2(=O)=O)S1	REAL250004709416	0	30	0.0	-10.40	277.34	0.62	-9.78
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C#N)C=C1	REAL250004709417	0	32	0.0	-15.65	291.03	3.07	-12.58
CC1C(=O)N(C)S(=O)(=O)N1CCN1C=CC=CC1=O	REAL250004709418	0	34	0.0	-24.43	295.87	1.75	-22.68
CC1=CC=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709419	0	32	0.0	-13.33	277.82	0.82	-12.51
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN(C)N=N1	REAL250004709420	0	30	0.0	-22.16	267.44	-0.81	-22.97
C=CCCC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709421	0	33	0.0	-15.97	284.22	1.86	-14.11
CC1=NC(CCN2C(C)C(=O)N(C)S2(=O)=O)=CS1	REAL250004709422	0	33	0.0	-12.47	298.33	1.17	-11.30
CC1=NOC(C)=C1CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709423	0	36	0.0	-14.99	309.35	2.22	-12.77
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCCCC1	REAL250004709424	0	39	0.0	-15.82	316.64	3.11	-12.71
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(C#N)=C1F	REAL250004709425	0	32	0.0	-21.78	292.90	3.19	-18.59
COC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709426	0	35	0.0	-14.20	300.23	1.99	-12.21
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C#N)C=N1	REAL250004709427	0	31	0.0	-18.58	280.15	0.97	-17.61
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=C(C2CC2)O1	REAL250004709428	0	34	0.0	-13.16	295.96	0.33	-12.83
C=CCCC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709429	0	33	0.0	-15.97	284.22	1.86	-14.11
CC(C)C1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709430	0	39	0.0	-15.09	325.74	2.69	-12.40
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCOC1	REAL250004709431	0	34	0.0	-18.20	288.54	-0.09	-18.29
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(C)CC1	REAL250004709432	0	40	0.0	-9.91	309.41	3.39	-6.52
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCC(C)C1	REAL250004709433	0	40	0.0	-9.50	311.97	3.79	-5.71
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C=C1F	REAL250004709434	0	31	0.0	-15.27	278.83	2.90	-12.37
CC1C(=O)N(C)S(=O)(=O)N1CCC(C)(C)O	REAL250004709435	0	34	0.0	-9.50	276.50	-1.72	-11.22
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCCC1	REAL250004709436	0	40	0.0	-9.98	299.55	3.16	-6.82
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1Cl	REAL250004709437	0	31	0.0	-12.82	271.76	2.99	-9.83
CC1C(=O)N(C)S(=O)(=O)N1CCOCC1CC1	REAL250004709438	0	35	0.0	-12.81	295.13	1.93	-10.88
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004709439	0	30	0.0	-13.78	271.98	0.97	-12.81
CC1=CC=C(CCCN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709440	0	40	0.0	-12.02	334.58	4.91	-7.11
CCC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)S1	REAL250004709441	0	32	0.0	-12.24	293.32	0.24	-12.00
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NC(N(C)C)=C1	REAL250004709442	0	38	0.0	-14.42	319.41	2.54	-11.88
COC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709443	0	35	0.0	-12.91	300.03	1.97	-10.94
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)S1	REAL250004709444	0	28	0.0	-12.88	271.42	2.14	-10.74
CC1C(=O)N(C)S(=O)(=O)N1CCC(C)(C)O	REAL250004709445	0	34	0.0	-9.50	276.50	-1.72	-11.22
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)CC1=CC=CC=C1	REAL250004709446	0	36	0.0	-18.24	309.92	3.51	-14.73
CC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1C	REAL250004709447	0	37	0.0	-11.36	309.81	3.92	-7.44
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CC=CC=C1F	REAL250004709448	0	34	0.0	-13.21	297.64	3.48	-9.73
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2(CC2)C(=O)O1	REAL250004709449	0	35	0.0	-17.33	300.00	2.31	-15.02
CC1=CC=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709450	0	33	0.0	-14.61	280.59	1.22	-13.39
CC1C(=O)N(C)S(=O)(=O)N1CC#CC1=CC=CC=C1	REAL250004709451	0	33	0.0	-13.34	297.48	4.11	-9.23
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CSC=N1	REAL250004709452	0	29	0.0	-14.48	277.68	-0.11	-14.59
CC1C(=O)N(C)S(=O)(=O)N1CC1=C(F)C=CC=C1F	REAL250004709453	0	31	0.0	-10.84	281.26	2.73	-8.11
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCO1	REAL250004709454	0	35	0.0	-11.59	285.21	0.66	-10.93
CC1C(=O)N(C)S(=O)(=O)N1CCCC(C)(C)C	REAL250004709455	0	39	0.0	-9.81	304.85	2.77	-7.04
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1C#N	REAL250004709456	0	32	0.0	-17.70	284.37	3.10	-14.60
COC(C)(C)CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709457	0	37	0.0	-8.95	291.41	0.37	-8.58
CC1C(=O)N(C)S(=O)(=O)N1CCOCC(F)F	REAL250004709458	0	31	0.0	-17.65	272.65	0.56	-17.09
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(F)=CC(F)=C1	REAL250004709459	0	31	0.0	-13.08	283.33	2.81	-10.27
CCC1=CC=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709460	0	37	0.0	-10.44	295.14	4.12	-6.32
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN=C(Cl)C=N1	REAL250004709461	0	29	0.0	-15.78	277.24	-0.59	-16.37
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=C(Cl)S1	REAL250004709462	0	27	0.0	-10.07	272.49	0.44	-9.63
CC1=CC(C#N)=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709463	0	35	0.0	-14.48	302.74	3.68	-10.80
CC1=CC(F)=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709464	0	34	0.0	-12.38	281.92	3.48	-8.90
CCCCCCC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709465	0	41	0.0	-15.79	335.90	3.64	-12.15
CCC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709466	0	37	0.0	-11.04	313.61	4.12	-6.92
CC1C(=O)N(C)S(=O)(=O)N1CCCCC1=CC=CC=C1	REAL250004709467	0	40	0.0	-11.35	331.63	4.89	-6.46
CC1=CC=C(F)C=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709468	0	34	0.0	-10.07	288.39	3.40	-6.67
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NN1C	REAL250004709469	0	31	0.0	-14.17	260.08	0.14	-14.03
CC1C(=O)N(C)S(=O)(=O)N1CCC1OCCO1	REAL250004709470	0	33	0.0	-11.11	279.75	-0.68	-11.79
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCCOC1	REAL250004709471	0	37	0.0	-15.94	307.59	0.73	-15.21
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=NN1CCF	REAL250004709472	0	33	0.0	-13.76	289.39	2.19	-11.57
CC(C)SCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709473	0	34	0.0	-9.66	291.10	2.27	-7.39
COC(=O)CC1(CN2C(C)C(=O)N(C)S2(=O)=O)CC1	REAL250004709474	0	37	0.0	-10.25	289.05	2.48	-7.77
CC1C(=O)N(C)S(=O)(=O)N1CCCC(C)(C)C	REAL250004709475	0	39	0.0	-9.81	304.85	2.77	-7.04
COC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)N=N1	REAL250004709476	0	33	0.0	-20.44	292.79	-1.98	-22.42
CC1C(=O)N(C)S(=O)(=O)N1CC1CNC(=O)O1	REAL250004709477	0	30	0.0	-18.87	262.41	-3.23	-22.10
CC(C#N)OCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709478	0	32	0.0	-20.62	279.23	0.69	-19.93
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C(F)F	REAL250004709479	0	26	0.0	-17.48	241.19	-0.06	-17.54
CC1=NOC(C)=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709480	0	33	0.0	-15.74	284.01	1.55	-14.19
COC(C)(C)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709481	0	36	0.0	-13.71	295.42	-0.03	-13.74
COC(=O)C(C)(C)CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709482	0	39	0.0	-15.36	317.02	2.00	-13.36
CC1C(=O)N(C)S(=O)(=O)N1CCSC(C)(C)C	REAL250004709483	0	37	0.0	-9.53	311.33	2.87	-6.66
CC1C(=O)N(C)S(=O)(=O)N1CC1=C(Cl)C=CS1	REAL250004709484	0	28	0.0	-10.85	275.34	2.24	-8.61
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN(C)C=C1	REAL250004709485	0	31	0.0	-16.37	268.10	0.14	-16.23
COCCSCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709486	0	38	0.0	-12.52	327.99	1.49	-11.03
C=CCN1CCC(N2C(C)C(=O)N(C)S2(=O)=O)C1=O	REAL250004709487	0	36	0.0	-18.50	303.22	1.61	-16.89
C=CCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709488	0	37	0.0	-10.35	305.43	3.20	-7.15
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)CC1CC1	REAL250004709489	0	33	0.0	-16.79	285.59	2.15	-14.64
CC(C)N1N=CN=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709490	0	36	0.0	-12.36	300.31	2.72	-9.64
CC(C)CC(C)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709491	0	39	0.0	-9.06	305.28	3.22	-5.84
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCC1	REAL250004709492	0	33	0.0	-15.90	281.46	1.90	-14.00
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=NC=CS1	REAL250004709493	0	29	0.0	-13.66	278.43	-0.06	-13.72
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=CC=C1C#N	REAL250004709494	0	35	0.0	-15.68	310.73	3.57	-12.11
COC(=O)CCC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709495	0	35	0.0	-16.96	305.37	1.33	-15.63
CC1C(=O)N(C)S(=O)(=O)N1CCOC1CCCC1	REAL250004709496	0	38	0.0	-12.63	308.40	2.41	-10.22
COC(C)(C)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709497	0	36	0.0	-13.71	295.42	-0.03	-13.74
CCC1=CC=CC=C1CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709498	0	40	0.0	-10.67	325.90	4.58	-6.09
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004709499	0	30	0.0	-15.96	265.64	0.64	-15.32
CC1C(=O)N(C)S(=O)(=O)N1CCCCC(C)(C)C#N	REAL250004709500	0	40	0.0	-16.58	325.64	3.16	-13.42
CC1CCC(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709501	0	35	0.0	-12.98	286.96	1.15	-11.83
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCCC1	REAL250004709502	0	36	0.0	-16.08	297.72	2.49	-13.59
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)CC1=CC=CC=C1	REAL250004709503	0	36	0.0	-18.24	309.92	3.51	-14.73
COCC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709504	0	30	0.0	-19.10	262.63	-0.20	-19.30
CC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709505	0	29	0.0	-14.69	258.63	-1.23	-15.92
CCCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709506	0	42	0.0	-9.84	335.61	4.20	-5.64
CC1C(=O)N(C)S(=O)(=O)N1CCCC1CCOCC1	REAL250004709507	0	41	0.0	-11.71	322.06	1.88	-9.83
COCCOCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709508	0	35	0.0	-14.45	297.08	-0.34	-14.79
CC1C(=O)N(C)S(=O)(=O)N1CCCCOC(C)(C)C	REAL250004709509	0	43	0.0	-10.97	339.45	2.25	-8.72
CC1=NC(C)=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709510	0	33	0.0	-15.80	285.08	-1.33	-17.13
CCCN1N=CN=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709511	0	36	0.0	-12.90	304.34	2.83	-10.07
CC1C(=O)N(C)S(=O)(=O)N1CCC1CS(=O)(=O)C1	REAL250004709512	0	34	0.0	-19.54	295.47	-1.71	-21.25
CCCCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709513	0	45	0.0	-9.75	357.11	4.98	-4.77
CC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709514	0	29	0.0	-15.05	259.12	-4.06	-19.11
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1(C)CC1	REAL250004709515	0	33	0.0	-15.16	283.22	1.76	-13.40
CCN1N=CN=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709516	0	33	0.0	-13.30	282.81	2.06	-11.24
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN(C)N=N1	REAL250004709517	0	29	0.0	-16.39	262.24	-1.53	-17.92
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C(C)(C)C	REAL250004709518	0	35	0.0	-14.76	286.97	1.53	-13.23
COCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709519	0	34	0.0	-11.24	283.29	0.15	-11.09
CC1C(=O)N(C)S(=O)(=O)N1CCC(C)(C)C#N	REAL250004709520	0	34	0.0	-16.56	282.64	1.58	-14.98
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCOCC1	REAL250004709521	0	37	0.0	-18.42	307.47	0.70	-17.72
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN=NS1	REAL250004709522	0	26	0.0	-15.64	243.26	-1.00	-16.64
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSN=N1	REAL250004709523	0	26	0.0	-18.97	249.27	-0.95	-19.92
CC1=C(CCN2C(C)C(=O)N(C)S2(=O)=O)SC=N1	REAL250004709524	0	33	0.0	-12.79	296.05	1.19	-11.60
CC1C(=O)N(C)S(=O)(=O)N1CCCCCF	REAL250004709525	0	33	0.0	-12.10	277.71	2.00	-10.10
CC1C(=O)N(C)S(=O)(=O)N1CC[C@@H](O)C1=CC=CC=C1	REAL250004709526	0	38	0.0	-12.48	320.46	1.09	-11.39
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CN=CC=N1	REAL250004709527	0	31	0.0	-15.92	282.54	-0.80	-16.72
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(=O)CC1	REAL250004709528	0	36	0.0	-16.02	292.90	2.32	-13.70
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CN=NN1C	REAL250004709529	0	32	0.0	-19.65	286.14	-0.80	-20.45
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=NN(C)N=C1	REAL250004709530	0	32	0.0	-15.82	290.44	-0.99	-16.81
CCOC1CC(CN2C(C)C(=O)N(C)S2(=O)=O)C1	REAL250004709531	0	38	0.0	-12.82	313.59	1.66	-11.16
CCOC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709532	0	30	0.0	-14.36	262.22	0.66	-13.70
CC1C(=O)N(C)S(=O)(=O)N1CC1COC(C)(C)O1	REAL250004709533	0	36	0.0	-11.27	299.48	0.07	-11.20
CCN1N=NC(C)=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709534	0	36	0.0	-17.24	303.44	0.45	-16.79
CC1C(=O)N(C)S(=O)(=O)N1CC1=NSN=C1	REAL250004709535	0	26	0.0	-16.11	248.35	-1.38	-17.49
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CON=C1	REAL250004709536	0	30	0.0	-14.86	266.66	0.85	-14.01
CCN1N=C(C)C(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709537	0	36	0.0	-12.99	309.10	0.29	-12.70
CC1=CC=C(C)C(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709538	0	37	0.0	-9.91	303.39	4.00	-5.91
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1Cl	REAL250004709539	0	31	0.0	-12.82	271.76	2.99	-9.83
CC1C(=O)N(C)S(=O)(=O)N1CCC=CC1=CC=CC=C1	REAL250004709540	0	38	0.0	-11.25	322.72	4.75	-6.50
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)C=C1	REAL250004709541	0	31	0.0	-12.24	287.25	3.19	-9.05
COC1=CC=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709542	0	33	0.0	-13.35	288.47	-1.33	-14.68
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1[N+](=O)[O-]	REAL250004709543	0	33	0.0	-12.15	280.63	3.32	-8.83
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCC1(F)F	REAL250004709544	0	37	0.0	-10.18	299.99	3.21	-6.97
COC(=O)C(C)CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709545	0	36	0.0	-15.78	300.90	1.61	-14.17
CCCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709546	0	34	0.0	-16.92	287.48	-1.06	-17.98
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSC=C1	REAL250004709547	0	28	0.0	-11.22	253.84	1.41	-9.81
CC1C(=O)N(C)S(=O)(=O)N1CCCC1=CON=C1	REAL250004709548	0	33	0.0	-16.14	288.54	1.63	-14.51
CC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709549	0	33	0.0	-15.09	287.20	1.47	-13.62
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CCCCC1	REAL250004709550	0	38	0.0	-9.52	303.86	3.54	-5.98
CC1C(=O)N(C)S(=O)(=O)N1CCC(F)=C(F)F	REAL250004709551	0	28	0.0	-10.71	258.89	1.14	-9.57
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004709552	0	30	0.0	-19.14	272.02	0.80	-18.34
CC(=O)CCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709553	0	38	0.0	-15.83	315.70	2.56	-13.27
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)N=C1	REAL250004709554	0	30	0.0	-14.00	282.43	1.33	-12.67
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CN=C1Cl	REAL250004709555	0	30	0.0	-17.30	266.86	1.14	-16.16
CCC1=NC(C)=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709556	0	36	0.0	-15.52	306.70	-0.56	-16.08
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(C#N)=C1	REAL250004709557	0	32	0.0	-17.30	291.58	3.07	-14.23
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C#N)S1	REAL250004709558	0	29	0.0	-16.29	275.07	2.06	-14.23
CC1=NON=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709559	0	29	0.0	-14.23	254.37	-0.59	-14.82
CC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=CO1	REAL250004709560	0	30	0.0	-11.90	263.73	-1.42	-13.32
CC1=NOC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709561	0	30	0.0	-15.41	261.74	0.83	-14.58
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCNC1=O	REAL250004709562	0	35	0.0	-13.47	288.88	-1.37	-14.84
CCC1=NOC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709563	0	33	0.0	-12.99	279.88	1.44	-11.55
CC1=NSC(C)=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709564	0	33	0.0	-14.25	282.60	1.46	-12.79
CC(CN1C(C)C(=O)N(C)S1(=O)=O)C1CCCCC1	REAL250004709565	0	43	0.0	-9.23	317.31	4.26	-4.97
CCC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)N=C1	REAL250004709566	0	36	0.0	-14.72	302.21	1.97	-12.75
CC1=C(CN2C(C)C(=O)N(C)S2(=O)=O)SN=N1	REAL250004709567	0	29	0.0	-15.27	267.17	-0.12	-15.39
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(=O)O1	REAL250004709568	0	31	0.0	-23.03	264.38	1.28	-21.75
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=NC=N1	REAL250004709569	0	32	0.0	-16.66	275.88	1.01	-15.65
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN(C)N=C1	REAL250004709570	0	30	0.0	-16.53	267.50	-1.12	-17.65
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSN=N1	REAL250004709571	0	26	0.0	-18.97	249.27	-0.95	-19.92
COC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1C	REAL250004709572	0	38	0.0	-12.92	320.30	2.73	-10.19
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004709573	0	31	0.0	-13.54	271.73	1.90	-11.64
CC(=O)C1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709574	0	36	0.0	-15.26	311.04	3.06	-12.20
CC(=O)C1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709575	0	36	0.0	-19.20	311.20	3.07	-16.13
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)CC(C)(C)C	REAL250004709576	0	38	0.0	-14.79	302.69	2.42	-12.37
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSC(Cl)=N1	REAL250004709577	0	27	0.0	-16.47	266.54	-0.02	-16.49
CC(C)C1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=CO1	REAL250004709578	0	36	0.0	-16.35	310.34	-0.61	-16.96
CC1=C(CN2C(C)C(=O)N(C)S2(=O)=O)SC=N1	REAL250004709579	0	30	0.0	-12.59	271.95	0.53	-12.06
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)C=C1	REAL250004709580	0	31	0.0	-12.24	287.25	3.19	-9.05
CC1C(=O)N(C)S(=O)(=O)N1CCOC1CCC1	REAL250004709581	0	35	0.0	-12.64	291.52	1.64	-11.00
CC(=O)C1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709582	0	32	0.0	-15.98	291.39	0.73	-15.25
COC(=O)CCC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709583	0	35	0.0	-16.96	305.37	1.33	-15.63
CCC(C)(C)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709584	0	38	0.0	-14.87	301.19	2.03	-12.84
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN=NN1C	REAL250004709585	0	30	0.0	-16.83	254.62	-1.11	-17.94
CC1C(=O)N(C)S(=O)(=O)N1CC[C@H](O)C1=CC=CC=C1	REAL250004709586	0	38	0.0	-12.44	320.68	1.11	-11.33
CC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709587	0	30	0.0	-17.00	267.56	0.86	-16.14
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN(C)N=C1	REAL250004709588	0	30	0.0	-16.53	267.50	-1.12	-17.65
CC1C(=O)N(C)S(=O)(=O)N1CCOCC1CCCC1	REAL250004709589	0	41	0.0	-11.82	327.32	3.12	-8.70
COC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709590	0	31	0.0	-16.93	278.56	-1.73	-18.66
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CCCCC1	REAL250004709591	0	38	0.0	-9.52	303.86	3.54	-5.98
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(F)(F)CC1	REAL250004709592	0	37	0.0	-11.61	299.70	2.92	-8.69
CC1=C(C)SC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709593	0	33	0.0	-10.60	292.35	1.40	-9.20
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(C)(C)C1	REAL250004709594	0	40	0.0	-9.71	307.87	3.47	-6.24
CC1C(=O)N(C)S(=O)(=O)N1C1CCC(C)(C)C1=O	REAL250004709595	0	36	0.0	-14.95	294.16	2.04	-12.91
CC1C(=O)N(C)S(=O)(=O)N1CCC1(O)CCC1	REAL250004709596	0	35	0.0	-11.29	284.80	-0.83	-12.12
CC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C(C)=C1	REAL250004709597	0	37	0.0	-10.98	296.95	4.08	-6.90
CCC(C)(C)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709598	0	38	0.0	-14.87	301.19	2.03	-12.84
CC1C(=O)N(C)S(=O)(=O)N1CCCC(F)(F)F	REAL250004709599	0	30	0.0	-13.39	267.75	1.46	-11.93
CCC(CN1C(C)C(=O)N(C)S1(=O)=O)OC	REAL250004709600	0	34	0.0	-11.72	273.03	0.79	-10.93
COC(CC(C)C)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709601	0	40	0.0	-11.33	312.87	2.03	-9.30
CC1C(=O)N(C)S(=O)(=O)N1CCOCC1CCC1	REAL250004709602	0	38	0.0	-12.36	311.70	2.47	-9.89
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(CC#N)C=C1	REAL250004709603	0	35	0.0	-16.54	312.77	3.85	-12.69
COC1=NSC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709604	0	31	0.0	-14.41	281.64	-1.65	-16.06
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC(C(F)F)=NO1	REAL250004709605	0	29	0.0	-17.99	271.78	-1.73	-19.72
CC1=CC=NC(C(=O)CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709606	0	35	0.0	-14.33	308.87	1.72	-12.61
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NC1=CN=CC=N1	REAL250004709607	0	33	0.0	-22.78	290.86	-1.09	-23.87
CC1C(=O)N(C)S(=O)(=O)N1CCCC1CCOC1	REAL250004709608	0	38	0.0	-12.50	307.21	1.22	-11.28
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(Cl)C=N1	REAL250004709609	0	30	0.0	-15.27	275.98	1.05	-14.22
CC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C(C)=C1	REAL250004709610	0	37	0.0	-10.98	296.95	4.08	-6.90
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC(C2CC2)=NN1C	REAL250004709611	0	37	0.0	-19.80	318.75	2.35	-17.45
COC1=NSC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709612	0	31	0.0	-14.41	281.64	-1.65	-16.06
CC1C(=O)N(C)S(=O)(=O)N1CCC(C)(C)C1CC1	REAL250004709613	0	40	0.0	-9.80	311.09	3.36	-6.44
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCCCC1	REAL250004709614	0	43	0.0	-9.74	323.45	4.01	-5.73
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CC=NN1C	REAL250004709615	0	33	0.0	-18.02	291.41	0.55	-17.47
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1C1CC1	REAL250004709616	0	38	0.0	-10.44	306.05	4.20	-6.24
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=CS1	REAL250004709617	0	31	0.0	-11.31	275.72	2.21	-9.10
CC1C(=O)N(C)S(=O)(=O)N1CC1=NSN=C1	REAL250004709618	0	26	0.0	-16.11	248.35	-1.38	-17.49
COC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=CC=C1C	REAL250004709619	0	38	0.0	-13.25	320.30	2.73	-10.52
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N=S(C)(C)=O	REAL250004709620	0	33	0.0	-30.18	293.66	-2.79	-32.97
CC1C(=O)N(C)S(=O)(=O)N1CC=C(Cl)Cl	REAL250004709621	0	25	0.0	-8.83	252.40	1.25	-7.58
COC(=O)C=C(C)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709622	0	34	0.0	-15.00	295.13	1.58	-13.42
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN=NS1	REAL250004709623	0	26	0.0	-15.64	243.26	-1.00	-16.64
CC1C(=O)N(C)S(=O)(=O)N1CN1C=C(Cl)C=N1	REAL250004709624	0	28	0.0	-12.09	268.40	1.08	-11.01
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN2CCCC2=C1	REAL250004709625	0	35	0.0	-17.46	291.82	0.95	-16.51
CC1C(=O)N(C)S(=O)(=O)N1CCC(C)(C)O	REAL250004709626	0	34	0.0	-9.50	276.50	-1.72	-11.22
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN2CCCCC2=C1	REAL250004709627	0	38	0.0	-16.09	309.88	1.76	-14.33
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CN(C)N=N1	REAL250004709628	0	32	0.0	-16.27	291.50	-0.83	-17.10
COC(CN1C(C)C(=O)N(C)S1(=O)=O)C1CCOC1	REAL250004709629	0	39	0.0	-10.97	311.24	-0.55	-11.52
CC1C(=O)N(C)S(=O)(=O)N1CCOCCO	REAL250004709630	0	32	0.0	-14.90	274.83	-2.72	-17.62
CCC(CC(F)F)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709631	0	36	0.0	-13.10	291.09	2.65	-10.45
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN=CS1	REAL250004709632	0	27	0.0	-12.46	248.99	-0.41	-12.87
CCC(C)(C)CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709633	0	39	0.0	-9.58	297.58	2.47	-7.11
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CC=C(C#N)C=C1	REAL250004709634	0	35	0.0	-15.33	309.49	3.72	-11.61
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCCO1	REAL250004709635	0	38	0.0	-9.06	303.23	1.44	-7.62
CC1C(=O)N(C)S(=O)(=O)N1CCSC(C)(C)C	REAL250004709636	0	37	0.0	-9.53	311.33	2.87	-6.66
CC1C(=O)N(C)S(=O)(=O)N1CC=C(Cl)Cl	REAL250004709637	0	25	0.0	-8.83	252.40	1.25	-7.58
CC(=O)OCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709638	0	30	0.0	-13.93	261.04	0.96	-12.97
CC(C)C(O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709639	0	34	0.0	-11.36	274.41	-0.78	-12.14
CC1C(=O)N(C)S(=O)(=O)N1CC1COCOC1	REAL250004709640	0	33	0.0	-12.95	265.11	-0.70	-13.65
CC1C(=O)N(C)S(=O)(=O)N1CC1CCN(C)C1=O	REAL250004709641	0	35	0.0	-16.05	288.50	0.23	-15.82
CC1C(=O)N(C)S(=O)(=O)N1CCOCC1=CC=CC=C1	REAL250004709642	0	38	0.0	-14.47	324.27	3.30	-11.17
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=NC(C)=N1	REAL250004709643	0	35	0.0	-17.00	297.72	0.96	-16.04
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCC1C	REAL250004709644	0	40	0.0	-9.44	293.29	3.34	-6.10
CC(C)CC(=O)OCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709645	0	36	0.0	-13.92	298.22	1.93	-11.99
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NS1	REAL250004709646	0	27	0.0	-15.42	249.25	0.25	-15.17
CCOC(=O)C=CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709647	0	34	0.0	-16.22	299.68	1.89	-14.33
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C2CC2)C=C1	REAL250004709648	0	38	0.0	-11.52	319.75	4.78	-6.74
CC1C(=O)N(C)S(=O)(=O)N1CCCC1CCC1	REAL250004709649	0	37	0.0	-9.83	301.49	3.29	-6.54
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NS1	REAL250004709650	0	27	0.0	-15.42	249.25	0.25	-15.17
CC1C(=O)N(C)S(=O)(=O)N1CCC1SCCS1	REAL250004709651	0	33	0.0	-10.65	294.08	2.64	-8.01
CCCC(C)CCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709652	0	42	0.0	-9.76	328.42	3.78	-5.98
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004709653	0	34	0.0	-17.40	291.41	2.08	-15.32
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=CC=C1Cl	REAL250004709654	0	30	0.0	-11.41	276.41	1.13	-10.28
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN(C)C(Cl)=C1	REAL250004709655	0	31	0.0	-14.41	289.53	0.73	-13.68
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(C)(C)C1	REAL250004709656	0	37	0.0	-9.82	298.79	2.82	-7.00
CCOC(CN1C(C)C(=O)N(C)S1(=O)=O)C1CC1	REAL250004709657	0	38	0.0	-8.79	310.59	2.10	-6.69
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709658	0	30	0.0	-11.29	263.41	0.92	-10.37
CC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)S1	REAL250004709659	0	29	0.0	-12.62	271.70	-0.52	-13.14
CC1=NC=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709660	0	30	0.0	-15.49	268.04	-1.74	-17.23
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2CC2C1	REAL250004709661	0	35	0.0	-10.32	281.51	2.88	-7.44
CC(Cl)=CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709662	0	28	0.0	-11.14	255.04	1.38	-9.76
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=COC=C1	REAL250004709663	0	30	0.0	-20.11	274.19	0.81	-19.30
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=CC=C1Cl	REAL250004709664	0	30	0.0	-11.41	276.41	1.13	-10.28
CC1=CN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709665	0	30	0.0	-13.14	264.35	-1.25	-14.39
CC(C)C1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709666	0	40	0.0	-11.29	330.91	4.61	-6.68
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCC1(C)C	REAL250004709667	0	43	0.0	-8.99	317.17	3.75	-5.24
CC1C(=O)N(C)S(=O)(=O)N1CC1=COC(C2CC2)=N1	REAL250004709668	0	34	0.0	-16.85	299.54	-0.40	-17.25
CCC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)S1	REAL250004709669	0	32	0.0	-12.24	293.32	0.24	-12.00
CC1C(=O)N(C)S(=O)(=O)N1CN1N=NC2=CC=CC=C21	REAL250004709670	0	33	0.0	-14.45	292.47	1.26	-13.19
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN=CS1	REAL250004709671	0	26	0.0	-12.29	246.18	-1.15	-13.44
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NCC(C)(C)C	REAL250004709672	0	40	0.0	-16.44	323.37	0.40	-16.04
COC(=O)CCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709673	0	36	0.0	-13.99	305.08	1.89	-12.10
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NC(F)=C1	REAL250004709674	0	30	0.0	-14.71	272.03	0.87	-13.84
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(F)(F)C1	REAL250004709675	0	34	0.0	-11.67	280.31	2.56	-9.11
CC1C(=O)N(C)S(=O)(=O)N1CCOC1CCOCC1	REAL250004709676	0	39	0.0	-14.24	317.46	0.53	-13.71
CC1C(=O)N(C)S(=O)(=O)N1COC1CCCCC1	REAL250004709677	0	38	0.0	-11.19	307.39	1.06	-10.13
CC1=CC(C)=C(CN2C(C)C(=O)N(C)S2(=O)=O)C(C)=N1	REAL250004709678	0	39	0.0	-12.86	303.40	2.03	-10.83
CC1=CC(C)=C(CN2C(C)C(=O)N(C)S2(=O)=O)C(C)=[NH+]1	REAL250004709678	1	40	1.0	-36.59	314.10	2.81	-33.78
CC1OCCC1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709679	0	35	0.0	-11.23	282.73	0.62	-10.61
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(C)(C)CO1	REAL250004709680	0	38	0.0	-9.90	306.02	1.17	-8.73
CC1=NC=CN=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709681	0	32	0.0	-12.44	269.39	-0.09	-12.53
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(Cl)=CC=N1	REAL250004709682	0	30	0.0	-13.31	275.89	1.06	-12.25
CC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1F	REAL250004709683	0	34	0.0	-11.54	297.45	3.40	-8.14
CC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1C#N	REAL250004709684	0	35	0.0	-17.46	310.29	3.58	-13.88
COC1CC(CN2C(C)C(=O)N(C)S2(=O)=O)C1	REAL250004709685	0	35	0.0	-11.64	292.07	0.70	-10.94
CC1=NN(CCN2C(C)C(=O)N(C)S2(=O)=O)C(=O)O1	REAL250004709686	0	33	0.0	-14.63	296.01	-2.02	-16.65
CC(CN1C(C)C(=O)N(C)S1(=O)=O)C(C)(C)C	REAL250004709687	0	39	0.0	-8.95	296.88	2.63	-6.32
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(C)(C)CO1	REAL250004709688	0	38	0.0	-9.90	306.02	1.17	-8.73
CC(C(=O)C(C)(C)C)N1C(C)C(=O)N(C)S1(=O)=O	REAL250004709689	0	38	0.0	-17.01	300.14	3.25	-13.76
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(C)(C)CO1	REAL250004709690	0	41	0.0	-11.93	316.25	2.60	-9.33
CC1C(=O)N(C)S(=O)(=O)N1CCCSC(C)(C)C	REAL250004709691	0	40	0.0	-11.72	329.19	3.52	-8.20
CCC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1	REAL250004709692	0	37	0.0	-11.27	313.41	4.12	-7.15
CC1=NOC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709693	0	30	0.0	-15.41	261.74	0.83	-14.58
CC(C)C(O)CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709694	0	37	0.0	-10.66	297.37	-0.87	-11.53
CC1=NSC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709695	0	30	0.0	-15.72	271.05	0.86	-14.86
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC2(CCC2)O1	REAL250004709696	0	39	0.0	-13.48	313.21	2.56	-10.92
CC1C(=O)N(C)S(=O)(=O)N1CCCOC(F)(F)F	REAL250004709697	0	31	0.0	-12.15	280.14	-0.05	-12.20
CC1C(=O)N(C)S(=O)(=O)N1CCCCS(C)(=O)=O	REAL250004709698	0	36	0.0	-20.65	313.26	-1.37	-22.02
CC1C(=O)N(C)S(=O)(=O)N1CCN1CCOC1=O	REAL250004709699	0	33	0.0	-16.16	283.50	-0.29	-16.45
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCC(C)(C)O1	REAL250004709700	0	41	0.0	-12.12	317.93	2.55	-9.57
CC1C(=O)N(C)S(=O)(=O)N1CCN1C=NN=N1	REAL250004709701	0	29	0.0	-20.75	261.19	-0.16	-20.91
COC1=NSC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709702	0	31	0.0	-15.54	283.42	-0.63	-16.17
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCC1(F)F	REAL250004709703	0	37	0.0	-9.52	301.40	2.97	-6.55
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C#N)O1	REAL250004709704	0	29	0.0	-18.28	272.51	1.36	-16.92
CC1C(=O)N(C)S(=O)(=O)N1CC1=C(Cl)N=CS1	REAL250004709705	0	27	0.0	-10.78	270.85	0.27	-10.51
CC1=CON=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709706	0	30	0.0	-15.87	266.47	0.64	-15.23
CC1C(=O)N(C)S(=O)(=O)N1CCC(O)C1=CC=CC=C1	REAL250004709707	0	38	0.0	-12.43	317.42	0.96	-11.47
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC2=C(CCCC2)O1	REAL250004709708	0	37	0.0	-13.38	305.95	0.54	-12.84
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2CCCC2O1	REAL250004709709	0	39	0.0	-10.63	308.76	1.89	-8.74
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2(CCC2)CO1	REAL250004709710	0	39	0.0	-9.83	312.76	1.84	-7.99
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2C(C1)C2(F)F	REAL250004709711	0	35	0.0	-11.58	294.74	3.05	-8.53
CC1C(=O)N(C)S(=O)(=O)N1COC(=O)C1CC1	REAL250004709712	0	31	0.0	-14.97	269.86	1.50	-13.47
CC1C(=O)N(C)S(=O)(=O)N1CCCC(C)(F)F	REAL250004709713	0	33	0.0	-13.67	282.24	1.99	-11.68
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(C2CC2)O1	REAL250004709714	0	39	0.0	-13.16	314.56	2.70	-10.46
CC1C(=O)N(C)S(=O)(=O)N1CC1CC12CCOC2	REAL250004709715	0	36	0.0	-11.88	295.85	0.97	-10.91
CC1C(=O)N(C)S(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004709716	0	38	0.0	-9.96	313.77	4.12	-5.84
CC1C(=O)N(C)S(=O)(=O)N1CCSC(F)(F)F	REAL250004709717	0	28	0.0	-10.90	271.09	1.34	-9.56
CC1=NC=C(CN2C(C)C(=O)N(C)S2(=O)=O)S1	REAL250004709718	0	30	0.0	-12.65	271.03	0.31	-12.34
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CC=NS1	REAL250004709719	0	30	0.0	-14.26	276.88	1.26	-13.00
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(C#N)CC1	REAL250004709720	0	38	0.0	-16.87	308.33	3.07	-13.80
CC1C(=O)N(C)S(=O)(=O)N1CCCC(C)(F)F	REAL250004709721	0	33	0.0	-13.67	282.24	1.99	-11.68
CC(=O)NCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709722	0	40	0.0	-17.05	331.62	0.22	-16.83
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CC=NS1	REAL250004709723	0	29	0.0	-15.69	277.48	0.47	-15.22
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1(Cl)CC1	REAL250004709724	0	30	0.0	-11.57	276.32	1.69	-9.88
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=NC=CN1C	REAL250004709725	0	33	0.0	-14.77	291.23	1.28	-13.49
COC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1C	REAL250004709726	0	38	0.0	-11.79	303.56	2.80	-8.99
COCC(CN1C(C)C(=O)N(C)S1(=O)=O)C(C)C	REAL250004709727	0	40	0.0	-10.19	306.32	1.32	-8.87
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C(C)N=N1	REAL250004709728	0	35	0.0	-16.02	287.79	1.13	-14.89
CCOCCOCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709729	0	38	0.0	-14.42	318.93	0.63	-13.79
CCC1=NC=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709730	0	33	0.0	-13.81	285.93	-1.01	-14.82
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC2(COC2)O1	REAL250004709731	0	37	0.0	-17.18	304.06	0.07	-17.11
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2COCC2O1	REAL250004709732	0	37	0.0	-15.25	301.24	-0.51	-15.76
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(C2CC2)O1	REAL250004709733	0	39	0.0	-13.16	314.56	2.70	-10.46
CC1=CC(C)=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709734	0	36	0.0	-14.74	308.71	2.13	-12.61
CC1C(=O)N(C)S(=O)(=O)N1CCCCC1(C#N)CCC1	REAL250004709735	0	41	0.0	-16.35	337.48	3.91	-12.44
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(F)=CC(C#N)=C1	REAL250004709736	0	32	0.0	-16.09	297.78	3.12	-12.97
CC(C)C1=CC=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709737	0	40	0.0	-10.19	314.38	4.65	-5.54
CC1C(=O)N(C)S(=O)(=O)N1CCOC1CCOC1	REAL250004709738	0	36	0.0	-13.54	295.04	-0.29	-13.83
CCC1=C(CN2C(C)C(=O)N(C)S2(=O)=O)C(C)=NO1	REAL250004709739	0	36	0.0	-13.38	304.60	2.15	-11.23
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSC=N1	REAL250004709740	0	27	0.0	-14.26	255.26	-0.32	-14.58
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC2(CC2)CC1	REAL250004709741	0	41	0.0	-9.86	319.58	4.08	-5.78
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSC=C1	REAL250004709742	0	28	0.0	-11.22	253.84	1.41	-9.81
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCCCO1	REAL250004709743	0	37	0.0	-19.45	308.75	1.97	-17.48
CC1C(=O)N(C)S(=O)(=O)N1CC1COC2=CC=CC=C21	REAL250004709744	0	36	0.0	-12.95	295.26	2.46	-10.49
CC1C(=O)N(C)S(=O)(=O)N1CCCOC1CCC1	REAL250004709745	0	38	0.0	-11.73	314.44	1.86	-9.87
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CC=C(F)C=C1	REAL250004709746	0	34	0.0	-12.42	295.05	3.39	-9.03
CC1C(=O)N(C)S(=O)(=O)N1CCCCCC1CC1	REAL250004709747	0	40	0.0	-10.13	324.83	4.21	-5.92
CC1=CON=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709748	0	30	0.0	-15.87	266.47	0.64	-15.23
CC1=NC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=N1	REAL250004709749	0	32	0.0	-15.30	282.04	0.67	-14.63
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC=C1CF	REAL250004709750	0	34	0.0	-12.21	282.26	3.55	-8.66
CC1C(=O)N(C)S(=O)(=O)N1CCOC(F)F	REAL250004709751	0	28	0.0	-12.50	249.36	-0.36	-12.86
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCC1(F)F	REAL250004709752	0	37	0.0	-9.52	301.40	2.97	-6.55
C#CCCCCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709753	0	38	0.0	-11.53	319.90	3.94	-7.59
CC1=CN(C)N=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709754	0	34	0.0	-11.69	286.02	1.15	-10.54
CC(C)C1=CN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709755	0	36	0.0	-12.84	306.62	0.16	-12.68
COCC(C)=CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709756	0	35	0.0	-12.20	292.92	0.81	-11.39
CC1C(=O)N(C)S(=O)(=O)N1CC1=CON=C1C1CC1	REAL250004709757	0	34	0.0	-14.18	294.34	2.08	-12.10
CCOC(=O)[C@@H]1C[C@H]1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709758	0	37	0.0	-14.26	319.90	2.85	-11.41
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN(C)C=C1	REAL250004709759	0	31	0.0	-16.37	268.10	0.14	-16.23
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NC(N)=O	REAL250004709760	0	29	0.0	-28.62	258.12	-3.96	-32.58
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC=CCC1	REAL250004709761	0	38	0.0	-9.79	294.63	3.24	-6.55
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(F)(F)CO1	REAL250004709762	0	32	0.0	-15.05	277.88	0.92	-14.13
CC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1C	REAL250004709763	0	37	0.0	-11.36	309.81	3.92	-7.44
CCN1N=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709764	0	34	0.0	-13.91	281.91	1.01	-12.90
CCOC(=O)C=CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709765	0	34	0.0	-16.22	299.68	1.89	-14.33
CC(C)C1=NOC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709766	0	36	0.0	-12.82	300.37	1.98	-10.84
CCOC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=CC=N1	REAL250004709767	0	37	0.0	-13.26	319.67	0.34	-12.92
CC1C(=O)N(C)S(=O)(=O)N1C[C@H]1C[C@@H](C)O[C@@H](C)C1	REAL250004709768	0	41	0.0	-11.32	316.72	2.24	-9.08
CC1C(=O)N(C)S(=O)(=O)N1CCCC1CCCCC1	REAL250004709769	0	43	0.0	-9.91	333.96	4.39	-5.52
CC1C(=O)N(C)S(=O)(=O)N1CCOCC(F)F	REAL250004709770	0	31	0.0	-17.65	272.65	0.56	-17.09
CC1C(=O)N(C)S(=O)(=O)N1CC1OCC2CCOC21	REAL250004709771	0	37	0.0	-9.74	297.03	-0.49	-10.23
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CSC=C1	REAL250004709772	0	30	0.0	-17.06	282.66	1.69	-15.37
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(F)C1	REAL250004709773	0	34	0.0	-12.22	279.05	2.27	-9.95
CC1C(=O)N(C)S(=O)(=O)N1C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004709774	0	38	0.0	-12.29	319.34	4.79	-7.50
CC1C(=O)N(C)S(=O)(=O)N1CC1=C(C2CCC2)OC=N1	REAL250004709775	0	37	0.0	-11.16	309.96	0.67	-10.49
CCC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709776	0	33	0.0	-12.92	285.50	1.45	-11.47
CC1=NC(=O)C=C(CN2C(C)C(=O)N(C)S2(=O)=O)N1	REAL250004709777	0	33	0.0	-23.77	285.35	-1.26	-25.03
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C#N)C=N1	REAL250004709778	0	31	0.0	-18.58	280.15	0.97	-17.61
CC1C(=O)N(C)S(=O)(=O)N1CC#CC1=CC=CS1	REAL250004709779	0	30	0.0	-13.51	287.03	3.19	-10.32
CC1C(=O)N(C)S(=O)(=O)N1C[C@H]1COCCO1	REAL250004709780	0	33	0.0	-13.26	273.21	-0.37	-13.63
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CN2C=CN=C12	REAL250004709781	0	34	0.0	-20.73	288.90	3.21	-17.52
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC2=NC=NN21	REAL250004709782	0	33	0.0	-24.00	283.83	2.93	-21.07
CCC(=O)C(C)=CN1C(C)=C([O-])N(C)S1(=O)=O	REAL250004709783	0	32	-1.0	-37.80	265.64	1.11	-36.69
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(F)CC1	REAL250004709784	0	37	0.0	-9.83	292.95	2.83	-7.00
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(Cl)=N1	REAL250004709785	0	30	0.0	-17.65	282.47	1.28	-16.37
CC1C(=O)N(C)S(=O)(=O)N1C[C@@H]1C[C@H]2COC[C@H]2O1	REAL250004709786	0	37	0.0	-14.64	295.75	-0.30	-14.94
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004709787	0	30	0.0	-19.14	272.02	0.80	-18.34
CC(CN1C(C)C(=O)N(C)S1(=O)=O)CC(F)(F)F	REAL250004709788	0	33	0.0	-12.63	275.06	2.17	-10.46
CC1C(=O)N(C)S(=O)(=O)N1CC1CCOC(C)(C)C1	REAL250004709789	0	41	0.0	-11.57	309.10	1.86	-9.71
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(C)CC(C)C1	REAL250004709790	0	43	0.0	-9.82	330.32	4.01	-5.81
CC1C(=O)N(C)S(=O)(=O)N1CC#CC1CCCCC1	REAL250004709791	0	39	0.0	-10.98	320.77	4.36	-6.62
CC(=O)OCC#CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709792	0	32	0.0	-15.50	293.87	2.04	-13.46
CC1=CC=CC=C1CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709793	0	37	0.0	-10.97	307.03	3.92	-7.05
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(F)(F)CO1	REAL250004709794	0	35	0.0	-15.74	296.18	1.48	-14.26
CC1C(=O)N(C)S(=O)(=O)N1C[C@@H]1CCC[C@H]1C	REAL250004709795	0	37	0.0	-9.53	291.45	3.05	-6.48
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC2=NC=NN2C=C1	REAL250004709796	0	33	0.0	-17.63	286.27	2.85	-14.78
CC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=CS1	REAL250004709797	0	30	0.0	-14.31	277.07	0.39	-13.92
CC(=O)CCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709798	0	35	0.0	-13.89	294.32	1.77	-12.12
CC1C(=O)N(C)S(=O)(=O)N1CCCCC1CC1	REAL250004709799	0	37	0.0	-10.06	303.34	3.43	-6.63
C#CCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709800	0	30	0.0	-16.82	271.75	-1.33	-18.15
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(F)C1	REAL250004709801	0	31	0.0	-10.78	265.05	1.81	-8.97
CC(=O)CCOCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709802	0	36	0.0	-14.30	308.04	1.09	-13.21
C#CCNC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709803	0	30	0.0	-16.82	271.75	-1.33	-18.15
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN(CCF)C=C1	REAL250004709804	0	34	0.0	-16.31	296.22	1.14	-15.17
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CC=CC=C1CO	REAL250004709805	0	38	0.0	-13.35	317.05	0.74	-12.61
CC1C(=O)N(C)S(=O)(=O)N1CC1=C(C#N)SC=C1	REAL250004709806	0	29	0.0	-17.93	274.58	2.18	-15.75
CCC1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709807	0	33	0.0	-12.92	285.50	1.45	-11.47
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCNC1=O	REAL250004709808	0	38	0.0	-19.10	292.65	-0.96	-20.06
COC1=CC(C)=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=N1	REAL250004709809	0	37	0.0	-14.98	303.00	0.01	-14.97
CCCC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709810	0	39	0.0	-14.76	329.38	3.05	-11.71
CC1C(=O)N(C)S(=O)(=O)N1CC1OCCC1(C)C	REAL250004709811	0	38	0.0	-12.32	295.60	1.30	-11.02
CC(CC(F)F)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709812	0	33	0.0	-11.33	279.20	2.13	-9.20
CC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C(F)=C1	REAL250004709813	0	34	0.0	-14.12	293.82	3.51	-10.61
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCC(F)C1	REAL250004709814	0	37	0.0	-12.75	289.62	3.20	-9.55
CC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709815	0	29	0.0	-13.37	262.21	-1.78	-15.15
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN=C(N)O1	REAL250004709816	0	28	0.0	-15.45	252.43	-6.67	-22.12
CC1C(=O)N(C)S(=O)(=O)N1CCC1COC(C)(C)O1	REAL250004709817	0	39	0.0	-10.58	318.99	0.69	-9.89
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC2=NC=CN21	REAL250004709818	0	34	0.0	-20.31	285.11	2.80	-17.51
CC1C(=O)N(C)S(=O)(=O)N1CCOC1(C#N)CCC1	REAL250004709819	0	36	0.0	-14.19	308.57	1.83	-12.36
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=CC=C1F	REAL250004709820	0	30	0.0	-11.93	270.96	0.88	-11.05
CC1=CC(C(=O)CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709821	0	32	0.0	-14.02	290.88	0.96	-13.06
CC1=C(C(=O)CN2C(C)C(=O)N(C)S2(=O)=O)OC=N1	REAL250004709822	0	32	0.0	-16.75	286.48	-1.80	-18.55
CC1=NOC=C1C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709823	0	32	0.0	-21.55	288.16	0.91	-20.64
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(=O)NC1	REAL250004709824	0	35	0.0	-17.18	289.23	-0.90	-18.08
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCC(=O)O1	REAL250004709825	0	37	0.0	-17.56	305.80	2.33	-15.23
CC1C(=O)N(C)S(=O)(=O)N1C[C@H]1OCC[C@H]1C	REAL250004709826	0	35	0.0	-12.45	279.49	0.89	-11.56
CCCN1C=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709827	0	37	0.0	-15.89	311.13	1.77	-14.12
CC1C(=O)N(C)S(=O)(=O)N1CCOC(C#N)C1CC1	REAL250004709828	0	36	0.0	-18.10	315.99	2.28	-15.82
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(C2CC2)=C1	REAL250004709829	0	38	0.0	-11.72	319.93	4.79	-6.93
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(C2CC2)=C1	REAL250004709830	0	38	0.0	-11.72	319.93	4.79	-6.93
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN=C(C2CC2)N=C1	REAL250004709831	0	36	0.0	-15.67	312.68	2.36	-13.31
COCC1=NOC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709832	0	34	0.0	-13.33	292.31	-0.26	-13.59
CC1C(=O)N(C)S(=O)(=O)N1CC1=C(C(F)F)OC=N1	REAL250004709833	0	30	0.0	-11.44	270.55	-1.17	-12.61
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CC=CN=C1	REAL250004709834	0	32	0.0	-17.01	285.88	0.92	-16.09
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1=CSN=C1	REAL250004709835	0	29	0.0	-17.17	276.66	0.38	-16.79
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCCCO1	REAL250004709836	0	38	0.0	-12.38	292.95	2.23	-10.15
C=C(Cl)CCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709837	0	31	0.0	-10.85	279.45	2.17	-8.68
COCC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709838	0	33	0.0	-15.73	296.36	-5.31	-21.04
CC1=C(CN2C(C)C(=O)N(C)S2(=O)=O)N(C)N=C1	REAL250004709839	0	34	0.0	-14.30	287.21	0.83	-13.47
C[C@@H]1[C@@H](CN2C(C)C(=O)N(C)S2(=O)=O)C1(F)F	REAL250004709840	0	31	0.0	-14.76	273.73	1.99	-12.77
CC1C(=O)N(C)S(=O)(=O)N1CCC1CC2CCC1C2	REAL250004709841	0	41	0.0	-9.69	316.13	3.98	-5.71
CC1C(=O)N(C)S(=O)(=O)N1CC1=CN(C2CC2)N=N1	REAL250004709842	0	34	0.0	-21.53	297.16	0.71	-20.82
CC1=CC=C(F)C(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709843	0	34	0.0	-13.76	287.34	3.36	-10.40
CC1C(=O)N(C)S(=O)(=O)N1CC=CBr	REAL250004709844	0	25	0.0	-11.24	243.34	0.86	-10.38
CC1C(=O)N(C)S(=O)(=O)N1CC1=COC(C(F)F)=N1	REAL250004709845	0	30	0.0	-18.72	281.06	-1.68	-20.40
CC1C(=O)N(C)S(=O)(=O)N1CC1CC1(F)F	REAL250004709846	0	28	0.0	-10.90	253.88	1.37	-9.53
CC1C(=O)N(C)S(=O)(=O)N1CC1C=CCCC1	REAL250004709847	0	35	0.0	-9.58	283.50	2.96	-6.62
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2(CC2(F)F)C1	REAL250004709848	0	35	0.0	-13.47	304.16	3.30	-10.17
CC1C(=O)N(C)S(=O)(=O)N1CC=C1CCOCC1	REAL250004709849	0	36	0.0	-11.02	294.45	1.13	-9.89
CC1=NN(C)C(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709850	0	34	0.0	-14.53	281.98	0.72	-13.81
CC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=CC=C1F	REAL250004709851	0	34	0.0	-13.02	297.40	3.39	-9.63
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSN=C1	REAL250004709852	0	27	0.0	-14.69	254.95	0.31	-14.38
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2=CC=CC=C2O1	REAL250004709853	0	36	0.0	-16.11	303.90	3.10	-13.01
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2(CCC2)C1	REAL250004709854	0	38	0.0	-10.03	304.33	3.47	-6.56
CC1C(=O)N(C)S(=O)(=O)N1CC1=CON=C1C1CCC1	REAL250004709855	0	37	0.0	-14.96	308.72	2.89	-12.07
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NCC(C)(C)C	REAL250004709856	0	40	0.0	-16.44	323.37	0.40	-16.04
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2(CC2)C1	REAL250004709857	0	35	0.0	-10.29	290.94	3.12	-7.17
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N1CCOCC1	REAL250004709858	0	36	0.0	-17.85	294.91	-1.13	-18.98
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCCC1	REAL250004709859	0	40	0.0	-9.84	312.40	3.61	-6.23
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCOCC1	REAL250004709860	0	38	0.0	-12.10	303.53	1.23	-10.87
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN=CN1C	REAL250004709861	0	30	0.0	-22.96	263.22	1.67	-21.29
CC1C(=O)N(C)S(=O)(=O)N1CC1=CSC(Cl)=C1	REAL250004709862	0	28	0.0	-11.04	270.76	1.96	-9.08
COC1=CC=C(C)N=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709863	0	37	0.0	-11.42	315.55	0.85	-10.57
COC1(OC)CC(CN2C(C)C(=O)N(C)S2(=O)=O)C1	REAL250004709864	0	39	0.0	-12.18	320.28	0.63	-11.55
C=CCC1=CC=CC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709865	0	38	0.0	-10.59	308.24	4.68	-5.91
C=CCC1=CC=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709866	0	38	0.0	-11.27	326.42	4.68	-6.59
CCN(C)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709867	0	34	0.0	-16.91	284.07	0.26	-16.65
CCN(CC)C(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709868	0	37	0.0	-16.35	304.04	1.17	-15.18
CC1C(=O)N(C)S(=O)(=O)N1CCCC1CCCC1	REAL250004709869	0	40	0.0	-9.98	313.83	3.69	-6.29
CC1C(=O)N(C)S(=O)(=O)N1CC1C=CCCCC1	REAL250004709870	0	38	0.0	-9.62	287.12	2.89	-6.73
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCC(C)(C)C1	REAL250004709871	0	43	0.0	-9.48	324.96	4.07	-5.41
CCC1=CSC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709872	0	33	0.0	-10.20	298.72	1.15	-9.05
COC1=NC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=C1C	REAL250004709873	0	37	0.0	-15.55	317.91	0.11	-15.44
CC1C(=O)N(C)S(=O)(=O)N1CCC1COCCO1	REAL250004709874	0	36	0.0	-12.83	294.12	-0.43	-13.26
CC1C(=O)N(C)S(=O)(=O)N1CCCC1(C)CC1	REAL250004709875	0	37	0.0	-9.94	301.62	3.14	-6.80
COCC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709876	0	34	0.0	-12.07	297.07	-0.01	-12.08
CC1C(=O)N(C)S(=O)(=O)N1CCC1CC1(C)C	REAL250004709877	0	37	0.0	-9.72	299.87	3.01	-6.71
CCC1=CC(CN2C(C)C(=O)N(C)S2(=O)=O)=NO1	REAL250004709878	0	33	0.0	-10.93	284.90	1.71	-9.22
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(CO)CO1	REAL250004709879	0	36	0.0	-15.97	293.80	-2.27	-18.24
CCC1CCC(CN2C(C)C(=O)N(C)S2(=O)=O)CC1	REAL250004709880	0	43	0.0	-9.41	322.75	4.18	-5.23
CCC1=NN=C(CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709881	0	32	0.0	-14.68	284.22	-3.61	-18.29
CC1=C(CN2C(C)C(=O)N(C)S2(=O)=O)N(C)N=C1	REAL250004709882	0	34	0.0	-14.30	287.21	0.83	-13.47
CC1C(=O)N(C)S(=O)(=O)N1CC1CC2(CC2F)C1	REAL250004709883	0	35	0.0	-12.96	297.66	3.21	-9.75
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004709884	0	34	0.0	-17.40	291.41	2.08	-15.32
CC1CCC(CN2C(C)C(=O)N(C)S2(=O)=O)C1	REAL250004709885	0	37	0.0	-9.78	289.76	3.15	-6.63
CCOC(=O)OCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709886	0	34	0.0	-15.91	293.69	1.58	-14.33
CC1C(=O)N(C)S(=O)(=O)N1CC1=NN=C(N(C)C)O1	REAL250004709887	0	34	0.0	-15.65	295.02	-3.18	-18.83
CC1=CN(C)C(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709888	0	34	0.0	-11.63	284.69	1.91	-9.72
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(F)N=C1	REAL250004709889	0	30	0.0	-14.89	271.99	0.85	-14.04
CC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=C(C)S1	REAL250004709890	0	33	0.0	-9.79	291.30	1.22	-8.57
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCC(C)CC1	REAL250004709891	0	43	0.0	-9.75	326.19	4.01	-5.74
CC(CCN1C(C)C(=O)N(C)S1(=O)=O)C(F)F	REAL250004709892	0	33	0.0	-13.39	278.60	1.81	-11.58
COCCOCCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709893	0	38	0.0	-14.24	317.27	-0.40	-14.64
CC(C)C1=NOC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709894	0	35	0.0	-14.34	300.93	-0.17	-14.51
COC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C(C)=N1	REAL250004709895	0	37	0.0	-13.92	302.91	0.09	-13.83
CCCCC(O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709896	0	37	0.0	-11.98	305.13	0.09	-11.89
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)CC(F)(F)F	REAL250004709897	0	29	0.0	-21.13	266.89	0.94	-20.19
CC1CCOC1CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709898	0	38	0.0	-11.67	299.64	1.04	-10.63
CC(C)CCOCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709899	0	40	0.0	-12.38	324.01	2.45	-9.93
CCCC(CCC)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709900	0	42	0.0	-9.27	319.94	4.06	-5.21
CCC(C)CC(C)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709901	0	42	0.0	-9.31	323.80	3.82	-5.49
CCCCC(=O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709902	0	35	0.0	-15.86	292.91	2.08	-13.78
CC1=CC=C(C(=O)CN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709903	0	33	0.0	-14.84	295.82	1.69	-13.15
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)C1CCCO1	REAL250004709904	0	34	0.0	-19.04	290.86	1.15	-17.89
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(CC#N)=N1	REAL250004709905	0	34	0.0	-21.01	307.51	1.96	-19.05
CCCOCCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709906	0	34	0.0	-12.42	284.95	1.16	-11.26
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=NC=N1	REAL250004709907	0	29	0.0	-16.79	254.20	0.39	-16.40
CC1C(=O)N(C)S(=O)(=O)N1CCC=CBr	REAL250004709908	0	28	0.0	-10.58	262.41	1.57	-9.01
CC1C(=O)N(C)S(=O)(=O)N1CC1CC(C(C)(C)C)C1	REAL250004709909	0	43	0.0	-9.80	332.32	4.00	-5.80
CC1C(=O)N(C)S(=O)(=O)N1CCC1COC(C)(C)C1	REAL250004709910	0	41	0.0	-12.31	325.37	1.85	-10.46
COC1=CC=C(CN2C(C)C(=O)N(C)S2(=O)=O)C=N1	REAL250004709911	0	34	0.0	-15.66	297.55	-0.64	-16.30
COC1=CC=CN=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709912	0	34	0.0	-13.07	293.99	0.24	-12.83
CC1=CN=C(F)C(CN2C(C)C(=O)N(C)S2(=O)=O)=C1	REAL250004709913	0	33	0.0	-18.45	282.45	1.46	-16.99
CC1=CC(F)=NC=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709914	0	33	0.0	-16.53	277.24	1.48	-15.05
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC(CO)CO1	REAL250004709915	0	39	0.0	-14.84	311.36	-1.39	-16.23
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC=CS1	REAL250004709916	0	27	0.0	-10.26	251.55	0.12	-10.14
CC1C(=O)N(C)S(=O)(=O)N1CC1COCC(C)(C)O1	REAL250004709917	0	39	0.0	-11.25	312.78	0.27	-10.98
CC1=NC(CN2C(C)C(=O)N(C)S2(=O)=O)=C(C)O1	REAL250004709918	0	33	0.0	-16.59	285.15	-1.34	-17.93
CCC1=NSC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709919	0	32	0.0	-12.77	289.98	0.85	-11.92
CC1=NSC(CN2C(C)C(=O)N(C)S2(=O)=O)=N1	REAL250004709920	0	29	0.0	-12.78	272.15	-0.03	-12.81
CC1C(=O)N(C)S(=O)(=O)N1CC1(C2CCCO2)CC1	REAL250004709921	0	39	0.0	-9.27	301.04	2.14	-7.13
CCCC(O)CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709922	0	34	0.0	-11.89	283.63	-0.69	-12.58
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCCOC1	REAL250004709923	0	38	0.0	-11.17	300.08	1.11	-10.06
CC1CCC(CCN2C(C)C(=O)N(C)S2(=O)=O)O1	REAL250004709924	0	38	0.0	-9.23	309.90	1.52	-7.71
CC1C(=O)N(C)S(=O)(=O)N1CCC1=CN(C)N=N1	REAL250004709925	0	33	0.0	-18.79	288.86	-0.08	-18.87
CC1C(=O)N(C)S(=O)(=O)N1CC1=NOC(C)(C)C1	REAL250004709926	0	35	0.0	-17.99	296.65	0.86	-17.13
C=C(Br)CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709927	0	28	0.0	-11.65	262.52	1.49	-10.16
CC1=NC=CN=C1CN1C(C)C(=O)N(C)S1(=O)=O	REAL250004709928	0	32	0.0	-12.44	269.39	-0.09	-12.53
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC=CCCC1	REAL250004709929	0	41	0.0	-9.91	307.42	4.10	-5.81
CCN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004709930	0	32	0.0	-8.08	285.45	5.41	-2.67
N#CCN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004709931	0	30	0.0	-13.70	284.74	5.16	-8.54
C=CCN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004709932	0	33	0.0	-8.00	298.19	5.97	-2.03
CN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004709933	0	29	0.0	-8.39	263.69	4.54	-3.85
CN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004709934	0	29	0.0	-8.39	263.69	4.54	-3.85
CCN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004709935	0	32	0.0	-8.08	285.45	5.41	-2.67
N#CCN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004709936	0	30	0.0	-13.70	284.74	5.16	-8.54
C=CCN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004709937	0	33	0.0	-8.00	298.19	5.97	-2.03
CNC(=O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709938	0	30	0.0	-17.74	278.93	0.33	-17.41
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCCC#N)C2=O	REAL250004709939	0	33	0.0	-14.07	304.21	4.61	-9.46
C#CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709940	0	25	0.0	-10.85	246.15	3.08	-7.77
COCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709941	0	27	0.0	-9.77	248.42	0.24	-9.53
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCO)C2=O	REAL250004709942	0	30	0.0	-12.01	273.29	-0.02	-12.03
C=C(C)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709943	0	30	0.0	-8.57	274.30	3.79	-4.78
CCOCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709944	0	33	0.0	-11.37	293.88	2.91	-8.46
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(N)=O)C2=O	REAL250004709945	0	27	0.0	-17.55	257.01	-1.15	-18.70
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC#N)C2=O	REAL250004709946	0	24	0.0	-14.29	239.73	2.31	-11.98
CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709947	0	29	0.0	-8.96	261.86	3.31	-5.65
COC(=O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709948	0	29	0.0	-14.30	274.78	2.83	-11.47
C=CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709949	0	27	0.0	-9.12	253.18	3.12	-6.00
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(C)C)C2=O	REAL250004709950	0	32	0.0	-8.68	276.53	3.84	-4.84
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCC#N)C2=O	REAL250004709951	0	30	0.0	-16.01	282.72	3.83	-12.18
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC#N)C2=O	REAL250004709952	0	27	0.0	-11.91	261.22	3.05	-8.86
C=C(Cl)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709953	0	27	0.0	-9.50	266.77	3.74	-5.76
CC(=O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709954	0	28	0.0	-15.62	263.91	2.69	-12.93
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCO)C2=O	REAL250004709955	0	27	0.0	-12.23	249.77	-0.43	-12.66
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=CC=NO1)C2=O	REAL250004709956	0	29	0.0	-13.20	275.24	3.15	-10.05
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC(C)C)C2=O	REAL250004709957	0	35	0.0	-8.79	300.93	4.59	-4.20
CC(=O)CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709958	0	31	0.0	-11.41	285.06	3.20	-8.21
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCCO1)C2=O	REAL250004709959	0	34	0.0	-11.29	295.29	3.48	-7.81
CCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709960	0	32	0.0	-8.99	283.36	4.09	-4.90
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC=CCl)C2=O	REAL250004709961	0	27	0.0	-9.57	270.06	3.73	-5.84
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NOC=C1)C2=O	REAL250004709962	0	29	0.0	-14.40	275.26	2.89	-11.51
COCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709963	0	30	0.0	-11.41	272.02	1.95	-9.46
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCCO1)C2=O	REAL250004709964	0	34	0.0	-11.29	295.29	3.48	-7.81
C=CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709965	0	27	0.0	-9.12	253.18	3.12	-6.00
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC(N)=O)C2=O	REAL250004709966	0	30	0.0	-13.05	278.05	-0.65	-13.70
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC[NH+](C)C)C2=O	REAL250004709967	0	35	1.0	-40.95	298.32	3.85	-37.10
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCN(C)C)C2=O	REAL250004709967	1	34	0.0	-9.02	295.81	1.39	-7.63
COCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709968	0	30	0.0	-11.41	272.02	1.95	-9.46
CC(=O)CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709969	0	34	0.0	-15.73	306.56	4.01	-11.72
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC(C)C)C2=O	REAL250004709970	0	35	0.0	-8.79	300.93	4.59	-4.20
CCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709971	0	32	0.0	-8.99	283.36	4.09	-4.90
CCCCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709972	0	38	0.0	-8.88	326.36	5.65	-3.23
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCCC1)C2=O	REAL250004709973	0	36	0.0	-8.68	302.69	5.16	-3.52
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCOC1)C2=O	REAL250004709974	0	34	0.0	-10.51	290.74	2.92	-7.59
COCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709975	0	33	0.0	-10.86	295.54	2.38	-8.48
CCCCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709976	0	38	0.0	-8.88	326.36	5.65	-3.23
CCCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709977	0	35	0.0	-8.83	304.86	4.87	-3.96
CCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709978	0	32	0.0	-8.99	283.36	4.09	-4.90
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(C)C)C2=O	REAL250004709979	0	32	0.0	-8.68	276.53	3.84	-4.84
CCOCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709980	0	33	0.0	-11.37	293.88	2.91	-8.46
CC1=CC(F)=CC2=C1S(=O)(=O)N(C1C=CCCC1)C2=O	REAL250004709981	0	34	0.0	-9.11	290.85	4.96	-4.15
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(O)CO)C2=O	REAL250004709982	0	31	0.0	-13.86	281.49	-2.46	-16.32
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC#N)C2=O	REAL250004709983	0	24	0.0	-14.29	239.73	2.31	-11.98
CCC(=O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709984	0	31	0.0	-15.80	284.33	3.52	-12.28
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCCO)C2=O	REAL250004709985	0	33	0.0	-10.61	294.79	0.75	-9.86
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=CC=NO1)C2=O	REAL250004709986	0	29	0.0	-13.20	275.24	3.15	-10.05
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(=O)C1CC1)C2=O	REAL250004709987	0	32	0.0	-15.30	295.13	4.29	-11.01
C=CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709988	0	27	0.0	-9.12	253.18	3.12	-6.00
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(F)F)C2=O	REAL250004709989	0	26	0.0	-13.40	249.34	2.91	-10.49
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(=O)C(C)C)C2=O	REAL250004709990	0	34	0.0	-15.16	305.18	4.14	-11.02
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCO)C2=O	REAL250004709991	0	30	0.0	-12.01	273.29	-0.02	-12.03
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1(C)COC1)C2=O	REAL250004709992	0	34	0.0	-9.88	290.63	2.89	-6.99
CCC(=O)CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709993	0	34	0.0	-11.30	305.38	4.03	-7.27
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCOC1)C2=O	REAL250004709994	0	34	0.0	-10.51	290.74	2.92	-7.59
CC#CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709995	0	28	0.0	-11.46	267.97	4.04	-7.42
C=CCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709996	0	33	0.0	-9.27	296.17	4.65	-4.62
CCCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709997	0	35	0.0	-8.83	304.86	4.87	-3.96
C=CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004709998	0	30	0.0	-8.76	274.67	3.87	-4.89
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCO)C2=O	REAL250004709999	0	27	0.0	-12.23	249.77	-0.43	-12.66
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCCC1)C2=O	REAL250004710000	0	36	0.0	-8.68	302.69	5.16	-3.52
COC(=O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710001	0	29	0.0	-14.30	274.78	2.83	-11.47
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCC1)C2=O	REAL250004710002	0	33	0.0	-8.81	288.24	4.62	-4.19
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCF)C2=O	REAL250004710003	0	26	0.0	-8.92	246.96	2.69	-6.23
C=C(C)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710004	0	30	0.0	-8.57	274.30	3.79	-4.78
CCC(C)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710005	0	35	0.0	-8.59	294.49	4.48	-4.11
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCF)C2=O	REAL250004710006	0	29	0.0	-10.92	268.46	3.45	-7.47
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CC1)C2=O	REAL250004710007	0	30	0.0	-9.21	272.04	4.12	-5.09
C#CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710008	0	28	0.0	-9.57	267.63	3.83	-5.74
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC=CC#N)C2=O	REAL250004710009	0	28	0.0	-13.66	274.34	3.72	-9.94
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC=CCl)C2=O	REAL250004710010	0	27	0.0	-9.57	270.06	3.73	-5.84
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1(C#N)CC1)C2=O	REAL250004710011	0	31	0.0	-15.10	285.36	4.80	-10.30
COCC#CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710012	0	32	0.0	-13.55	301.62	3.10	-10.45
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CC1)C2=O	REAL250004710013	0	30	0.0	-9.21	272.04	4.12	-5.09
CC(=O)CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710014	0	34	0.0	-15.73	306.56	4.01	-11.72
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCCC1)C2=O	REAL250004710015	0	36	0.0	-8.68	302.69	5.16	-3.52
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(F)F)C2=O	REAL250004710016	0	26	0.0	-13.40	249.34	2.91	-10.49
C=C(CC)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710017	0	33	0.0	-8.36	292.87	4.63	-3.73
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(C)(C)O)C2=O	REAL250004710018	0	33	0.0	-10.26	283.72	1.30	-8.96
CC#CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710019	0	31	0.0	-9.99	289.47	4.79	-5.20
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCOC1)C2=O	REAL250004710020	0	34	0.0	-10.51	290.74	2.92	-7.59
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCF)C2=O	REAL250004710021	0	26	0.0	-8.92	246.96	2.69	-6.23
CCC=CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710022	0	36	0.0	-8.69	317.44	5.50	-3.19
COC(C)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710023	0	33	0.0	-9.76	291.21	3.22	-6.54
CCCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710024	0	35	0.0	-8.83	304.86	4.87	-3.96
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCC#N)C2=O	REAL250004710025	0	30	0.0	-16.01	282.72	3.83	-12.18
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCCC1)C2=O	REAL250004710026	0	36	0.0	-8.68	302.69	5.16	-3.52
COCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710027	0	33	0.0	-10.86	295.54	2.38	-8.48
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCCC1)C2=O	REAL250004710028	0	36	0.0	-8.68	302.69	5.16	-3.52
COCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710029	0	30	0.0	-11.41	272.02	1.95	-9.46
C=CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710030	0	30	0.0	-8.76	274.67	3.87	-4.89
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC(C)(C)C)C2=O	REAL250004710031	0	38	0.0	-8.56	317.10	4.98	-3.58
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC1CC1)C2=O	REAL250004710032	0	33	0.0	-8.86	293.47	4.88	-3.98
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(=O)C(C)C)C2=O	REAL250004710033	0	34	0.0	-15.16	305.18	4.14	-11.02
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC1CC1)C2=O	REAL250004710034	0	33	0.0	-8.86	293.47	4.88	-3.98
C=C(C)CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710035	0	33	0.0	-8.59	296.02	4.53	-4.06
CC1=CC(F)=CC2=C1S(=O)(=O)N(C1CCOC1)C2=O	REAL250004710036	0	31	0.0	-11.38	271.26	1.84	-9.54
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1(C)CCC1)C2=O	REAL250004710037	0	36	0.0	-8.33	295.98	5.08	-3.25
CC1=CC(F)=CC2=C1S(=O)(=O)N(CN1C=CC=N1)C2=O	REAL250004710038	0	30	0.0	-14.10	281.43	3.40	-10.70
CCOCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710039	0	33	0.0	-11.37	293.88	2.91	-8.46
C#CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710040	0	28	0.0	-9.57	267.63	3.83	-5.74
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(C)O)C2=O	REAL250004710041	0	30	0.0	-10.69	270.88	0.34	-10.35
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=CNN=C1)C2=O	REAL250004710042	0	30	0.0	-11.74	280.13	2.07	-9.67
COC(C)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710043	0	33	0.0	-9.76	291.21	3.22	-6.54
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCCF)C2=O	REAL250004710044	0	32	0.0	-9.85	289.96	4.23	-5.62
CC1=CC(F)=CC2=C1S(=O)(=O)N(C[C@H](O)CC#N)C2=O	REAL250004710045	0	31	0.0	-18.90	290.65	1.05	-17.85
CCOCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710046	0	30	0.0	-9.89	267.22	1.44	-8.45
C=C(C)CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710047	0	33	0.0	-8.59	296.02	4.53	-4.06
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NNC=C1)C2=O	REAL250004710048	0	30	0.0	-14.27	280.18	1.97	-12.30
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NNN=C1)C2=O	REAL250004710049	0	29	0.0	-13.11	274.08	0.67	-12.44
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=CNN=N1)C2=O	REAL250004710049	1	29	0.0	-17.33	274.19	0.74	-16.59
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC(C)O)C2=O	REAL250004710050	0	33	0.0	-9.67	293.67	0.81	-8.86
C=CCCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710051	0	36	0.0	-8.97	317.67	5.44	-3.53
CSCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710052	0	27	0.0	-9.01	260.50	2.92	-6.09
C#CCOCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710053	0	29	0.0	-12.09	273.00	1.97	-10.12
C=CCOCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710054	0	34	0.0	-11.64	306.78	3.48	-8.16
COC(=O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710055	0	29	0.0	-14.30	274.78	2.83	-11.47
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NNC=C1)C2=O	REAL250004710056	0	30	0.0	-14.27	280.18	1.97	-12.30
CC(C)=CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710057	0	33	0.0	-9.11	292.41	4.56	-4.55
C#CCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710058	0	31	0.0	-11.04	289.14	4.61	-6.43
CCCC(=O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710059	0	34	0.0	-15.58	305.83	4.28	-11.30
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NOC=C1)C2=O	REAL250004710060	0	29	0.0	-14.40	275.26	2.89	-11.51
CC1=CC(F)=CC2=C1S(=O)(=O)N(COC1CCC1)C2=O	REAL250004710061	0	34	0.0	-9.47	298.91	2.64	-6.83
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCC(C)C)C2=O	REAL250004710062	0	38	0.0	-8.79	322.43	5.38	-3.41
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(C)O)C2=O	REAL250004710063	0	30	0.0	-10.69	270.88	0.34	-10.35
CCC(O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710064	0	33	0.0	-10.34	290.88	1.34	-9.00
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1(O)CCC1)C2=O	REAL250004710065	0	34	0.0	-9.39	290.15	2.70	-6.69
CC1=CC(F)=CC2=C1S(=O)(=O)N(C[C@H]1C[C@@H](O)C1)C2=O	REAL250004710066	0	34	0.0	-9.99	299.62	1.22	-8.77
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=CCCC1)C2=O	REAL250004710067	0	34	0.0	-8.85	296.83	5.30	-3.55
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCC1)C2=O	REAL250004710068	0	33	0.0	-8.81	288.24	4.62	-4.19
C=CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710069	0	30	0.0	-8.76	274.67	3.87	-4.89
C=C(Cl)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710070	0	27	0.0	-9.50	266.77	3.74	-5.76
CCC(CC)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710071	0	38	0.0	-8.27	305.40	4.98	-3.29
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC(C)O)C2=O	REAL250004710072	0	33	0.0	-9.67	293.67	0.81	-8.86
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCC#N)C2=O	REAL250004710073	0	30	0.0	-16.01	282.72	3.83	-12.18
C#CCOCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710074	0	32	0.0	-13.79	299.67	3.44	-10.35
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NNC=N1)C2=O	REAL250004710075	0	29	0.0	-15.80	274.89	2.67	-13.13
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NN=CN1)C2=O	REAL250004710075	1	29	0.0	-18.55	274.29	3.07	-15.48
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CC=CC1)C2=O	REAL250004710076	0	34	0.0	-8.95	293.56	5.24	-3.71
CC(C)=CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710077	0	36	0.0	-8.67	313.32	5.28	-3.39
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC1CCC1)C2=O	REAL250004710078	0	36	0.0	-8.72	310.05	5.39	-3.33
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1(C)COC1)C2=O	REAL250004710079	0	34	0.0	-9.88	290.63	2.89	-6.99
CCCOCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710080	0	33	0.0	-9.79	288.72	2.24	-7.55
CCCOCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710081	0	33	0.0	-9.79	288.72	2.24	-7.55
C=CCOCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710082	0	31	0.0	-10.01	280.12	2.01	-8.00
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCCC1CC1)C2=O	REAL250004710083	0	36	0.0	-9.05	314.98	5.66	-3.39
C=CC=CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710084	0	34	0.0	-8.91	309.92	5.30	-3.61
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NOCC1)C2=O	REAL250004710085	0	31	0.0	-17.02	285.02	2.39	-14.63
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCC1)C2=O	REAL250004710086	0	33	0.0	-8.81	288.24	4.62	-4.19
CC(C#N)=CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710087	0	31	0.0	-12.89	292.29	4.27	-8.62
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCOC1CC1)C2=O	REAL250004710088	0	34	0.0	-12.02	304.25	3.69	-8.33
CC[C@@H]1C[C@H]1CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710089	0	36	0.0	-8.89	314.81	5.57	-3.32
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC(C)F)C2=O	REAL250004710090	0	32	0.0	-10.50	289.21	4.16	-6.34
CC(=O)OCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710091	0	29	0.0	-12.59	268.53	2.85	-9.74
CC(=O)CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710092	0	31	0.0	-11.41	285.06	3.20	-8.21
CC1=CC(F)=CC2=C1S(=O)(=O)N(C1COC1)C2=O	REAL250004710093	0	28	0.0	-9.82	251.92	0.88	-8.94
CC1=CC(F)=CC2=C1S(=O)(=O)N(C1CCC1)C2=O	REAL250004710094	0	30	0.0	-9.03	261.19	3.76	-5.27
CC1=CC(F)=CC2=C1S(=O)(=O)N(C(F)CO)C2=O	REAL250004710095	0	27	0.0	-12.87	250.57	0.55	-12.32
C=C(C)CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710096	0	36	0.0	-9.37	317.78	5.32	-4.05
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCOC1CC1)C2=O	REAL250004710097	0	34	0.0	-12.02	304.25	3.69	-8.33
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=NON=C1)C2=O	REAL250004710098	0	28	0.0	-16.55	271.92	1.59	-14.96
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC[N+](=O)[O-])C2=O	REAL250004710099	0	28	0.0	-10.46	269.47	2.95	-7.51
C=C(Cl)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710100	0	27	0.0	-9.50	266.77	3.74	-5.76
CCC(C)CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710101	0	38	0.0	-8.65	319.16	5.25	-3.40
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CC13CC3)C2=O	REAL250004710102	0	34	0.0	-9.00	304.53	5.61	-3.39
C=C(C)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710103	0	30	0.0	-8.57	274.30	3.79	-4.78
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC#CC1CC1)C2=O	REAL250004710104	0	32	0.0	-11.67	299.92	5.62	-6.05
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(O)CF)C2=O	REAL250004710105	0	30	0.0	-13.13	276.70	0.67	-12.46
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CCCO1)C2=O	REAL250004710106	0	34	0.0	-11.29	295.29	3.48	-7.81
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1=CNN=C1)C2=O	REAL250004710107	0	30	0.0	-11.74	280.13	2.07	-9.67
C=CCOCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710108	0	34	0.0	-11.64	306.78	3.48	-8.16
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC1(C)CC1)C2=O	REAL250004710109	0	36	0.0	-8.69	309.82	5.22	-3.47
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1C=CCC1)C2=O	REAL250004710110	0	34	0.0	-9.44	292.50	5.01	-4.43
C=CCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710111	0	33	0.0	-9.27	296.17	4.65	-4.62
CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710112	0	29	0.0	-8.96	261.86	3.31	-5.65
COCCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710113	0	33	0.0	-10.86	295.54	2.38	-8.48
CC(=O)C(=O)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710114	0	30	0.0	-12.11	287.43	2.57	-9.54
CCC=CCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710115	0	33	0.0	-9.12	295.94	4.75	-4.37
CC=CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710116	0	33	0.0	-8.74	296.38	4.73	-4.01
CC=C(C)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710117	0	33	0.0	-8.76	293.07	4.55	-4.21
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC#CCO)C2=O	REAL250004710118	0	29	0.0	-14.73	279.37	0.70	-14.03
C=C(CO)CN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004710119	0	31	0.0	-10.59	280.74	0.71	-9.88
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CC1)C2=O	REAL250004710120	0	30	0.0	-9.21	272.04	4.12	-5.09
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CC1)C2=O	REAL250004710121	0	30	0.0	-9.21	272.04	4.12	-5.09
C=C1CC(CN2C(=O)C3=CC(F)=CC(C)=C3S2(=O)=O)C1	REAL250004710122	0	34	0.0	-9.22	302.01	5.14	-4.08
CN1C(=O)C2=CC=C(Br)C=C2S1(=O)=O	REAL250004710123	0	20	0.0	-9.20	212.06	1.57	-7.63
CCN1C(=O)C2=CC=C(Br)C=C2S1(=O)=O	REAL250004710124	0	23	0.0	-8.93	234.44	2.48	-6.45
CN1C(=O)C2=CC=C(Br)C=C2S1(=O)=O	REAL250004710125	0	20	0.0	-9.20	212.06	1.57	-7.63
CN1C(=O)C2=CC=C(Br)C=C2S1(=O)=O	REAL250004710126	0	20	0.0	-9.20	212.06	1.57	-7.63
CCN1C(=O)C2=CC=C(Br)C=C2S1(=O)=O	REAL250004710127	0	23	0.0	-8.93	234.44	2.48	-6.45
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1C=CN=N1	REAL250004710128	0	29	0.0	-17.44	269.32	1.61	-15.83
CC1=NN=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)O1	REAL250004710129	0	28	0.0	-16.43	271.54	-2.12	-18.55
CNC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710130	0	27	0.0	-18.53	258.09	-0.31	-18.84
CCNC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710131	0	30	0.0	-17.92	279.57	0.53	-17.39
C=CCNC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710132	0	31	0.0	-17.61	292.38	1.09	-16.52
CC(C)OCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710133	0	33	0.0	-11.04	292.91	3.38	-7.66
N#CCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710134	0	30	0.0	-14.97	283.37	3.97	-11.00
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCCC1	REAL250004710135	0	36	0.0	-9.42	297.11	5.07	-4.35
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCO	REAL250004710136	0	27	0.0	-12.77	252.44	-0.66	-13.43
C=C(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710137	0	27	0.0	-9.49	253.94	3.14	-6.35
CCOCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710138	0	30	0.0	-11.13	272.63	2.64	-8.49
CCOC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710139	0	29	0.0	-14.93	275.79	3.11	-11.82
NC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710140	0	24	0.0	-18.34	236.15	-1.78	-20.12
COC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710141	0	26	0.0	-15.21	253.93	2.20	-13.01
CC(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710142	0	29	0.0	-9.51	255.68	3.20	-6.31
N#CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710143	0	27	0.0	-16.90	261.87	3.19	-13.71
CN(C)C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710144	0	30	0.0	-18.51	275.86	1.61	-16.90
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCCO1	REAL250004710145	0	34	0.0	-11.81	292.82	3.27	-8.54
O=C(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)NC1CC1	REAL250004710146	0	31	0.0	-17.88	289.69	1.41	-16.47
N#CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710147	0	24	0.0	-13.03	240.37	2.41	-10.62
C=C(Cl)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710148	0	24	0.0	-11.63	247.45	2.98	-8.65
CC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710149	0	25	0.0	-16.61	243.17	2.06	-14.55
CC(C)(C)C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710150	0	34	0.0	-15.45	300.54	3.87	-11.58
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=CN=C1	REAL250004710151	0	29	0.0	-11.93	274.26	3.15	-8.78
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004710152	0	26	0.0	-14.28	254.40	2.51	-11.77
CC(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710153	0	32	0.0	-9.47	280.08	3.96	-5.51
CC(=O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710154	0	28	0.0	-12.44	264.22	2.56	-9.88
CC1=CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=NO1	REAL250004710155	0	29	0.0	-13.25	276.36	3.08	-10.17
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCO1	REAL250004710156	0	31	0.0	-11.83	274.27	2.96	-8.87
C#CCNC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710157	0	29	0.0	-17.53	285.34	1.03	-16.50
COC(=O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710158	0	29	0.0	-11.89	274.97	2.68	-9.21
CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710159	0	29	0.0	-9.81	262.51	3.46	-6.35
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC(F)(F)F	REAL250004710160	0	26	0.0	-9.93	259.15	3.05	-6.88
CC1=NOC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=C1	REAL250004710161	0	29	0.0	-13.29	276.35	3.12	-10.17
CC1=NC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=NO1	REAL250004710162	0	28	0.0	-15.34	271.00	0.47	-14.87
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC=CCl	REAL250004710163	0	24	0.0	-10.94	249.21	3.09	-7.85
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004710164	0	26	0.0	-13.53	254.42	2.25	-11.28
COCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710165	0	27	0.0	-11.19	250.78	1.68	-9.51
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCO1	REAL250004710166	0	31	0.0	-11.83	274.27	2.96	-8.87
NC(=O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710167	0	27	0.0	-13.96	257.20	-1.28	-15.24
CC1=NOC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=N1	REAL250004710168	0	28	0.0	-14.70	271.00	0.56	-14.14
O=C(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)N1CCC1	REAL250004710169	0	31	0.0	-19.61	287.30	2.15	-17.46
C[NH+](C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710170	0	32	1.0	-41.79	277.47	3.23	-38.56
CN(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710170	1	31	0.0	-9.93	274.84	0.75	-9.18
COCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710171	0	27	0.0	-11.19	250.78	1.68	-9.51
CC(=O)CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710172	0	31	0.0	-16.47	285.60	3.37	-13.10
CC(=O)CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710173	0	34	0.0	-13.61	307.22	4.15	-9.46
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004710174	0	29	0.0	-12.20	274.39	3.12	-9.08
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CSC=N1	REAL250004710175	0	26	0.0	-13.24	264.05	1.94	-11.30
CC(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710176	0	32	0.0	-9.47	280.08	3.96	-5.51
CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710177	0	29	0.0	-9.81	262.51	3.46	-6.35
CCCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710178	0	35	0.0	-9.69	305.51	5.02	-4.67
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=NC=C1	REAL250004710179	0	29	0.0	-11.80	274.31	3.16	-8.64
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004710180	0	33	0.0	-9.50	281.83	4.52	-4.98
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCOC1	REAL250004710181	0	31	0.0	-10.98	268.39	2.22	-8.76
COCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710182	0	30	0.0	-11.71	274.69	1.75	-9.96
CCCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710183	0	35	0.0	-9.69	305.51	5.02	-4.67
CCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710184	0	32	0.0	-9.70	284.01	4.24	-5.46
CCCCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710185	0	38	0.0	-9.71	327.01	5.80	-3.91
CCCCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710186	0	38	0.0	-9.71	327.01	5.80	-3.91
CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710187	0	29	0.0	-9.81	262.51	3.46	-6.35
CN1C=CN=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710188	0	30	0.0	-15.96	275.05	3.41	-12.55
CC(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710189	0	29	0.0	-9.51	255.68	3.20	-6.31
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004710190	0	29	0.0	-12.20	274.39	3.12	-9.08
CCOCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710191	0	30	0.0	-11.13	272.63	2.64	-8.49
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004710192	0	30	0.0	-12.29	281.92	2.91	-9.38
N#CCNC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710193	0	28	0.0	-18.73	278.92	0.26	-18.47
CN1C=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C=N1	REAL250004710194	0	30	0.0	-13.28	282.24	2.74	-10.54
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCCCO	REAL250004710195	0	33	0.0	-12.49	295.43	0.89	-11.60
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1C1C=CCCC1	REAL250004710196	0	31	0.0	-9.87	269.99	4.32	-5.55
CN1N=NN=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710197	0	28	0.0	-18.98	264.91	1.06	-17.92
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC(O)CO	REAL250004710198	0	28	0.0	-15.41	261.03	-2.94	-18.35
CCC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710199	0	28	0.0	-16.48	263.48	2.88	-13.60
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004710200	0	29	0.0	-13.69	276.67	4.34	-9.35
C[Si](C)(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710201	0	32	0.0	-10.08	284.85	6.61	-3.47
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCCC1	REAL250004710202	0	36	0.0	-9.42	297.11	5.07	-4.35
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCCO	REAL250004710203	0	30	0.0	-11.52	273.93	0.11	-11.41
CC1=NON=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710204	0	28	0.0	-14.53	266.18	1.46	-13.07
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCOCCO	REAL250004710205	0	31	0.0	-13.30	284.01	-0.45	-13.75
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004710206	0	26	0.0	-14.28	254.40	2.51	-11.77
O=C(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)C1CC1	REAL250004710207	0	29	0.0	-16.08	274.28	3.66	-12.42
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC(F)F	REAL250004710208	0	23	0.0	-14.16	228.50	2.27	-11.89
CC(C)C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710209	0	31	0.0	-15.86	284.33	3.50	-12.36
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004710210	0	34	0.0	-10.72	288.22	2.67	-8.05
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCO	REAL250004710211	0	27	0.0	-12.77	252.44	-0.66	-13.43
COCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710212	0	33	0.0	-10.80	296.19	2.53	-8.27
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCCO1	REAL250004710213	0	34	0.0	-11.81	292.82	3.27	-8.54
CSCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710214	0	30	0.0	-11.79	285.75	3.91	-7.88
CC1=CN=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)O1	REAL250004710215	0	29	0.0	-14.65	276.84	0.49	-14.16
CN1N=CN=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710216	0	29	0.0	-16.11	273.12	3.21	-12.90
CC1(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)COC1	REAL250004710217	0	31	0.0	-10.71	269.76	2.27	-8.44
CCSCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710218	0	30	0.0	-9.84	285.72	4.00	-5.84
CCC(=O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710219	0	31	0.0	-12.27	284.53	3.39	-8.88
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCOC1	REAL250004710220	0	31	0.0	-10.98	268.39	2.22	-8.76
CC#CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710221	0	25	0.0	-12.37	247.13	3.40	-8.97
C=CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710222	0	30	0.0	-10.09	275.32	4.02	-6.07
CCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710223	0	32	0.0	-9.70	284.01	4.24	-5.46
C=CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710224	0	27	0.0	-9.96	253.82	3.24	-6.72
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004710225	0	34	0.0	-10.72	288.22	2.67	-8.05
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004710226	0	33	0.0	-9.50	281.83	4.52	-4.98
CC(C)(C#N)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710227	0	33	0.0	-14.58	295.53	3.95	-10.63
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1OCCO1	REAL250004710228	0	29	0.0	-12.95	262.19	1.80	-11.15
COC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710229	0	26	0.0	-15.21	253.93	2.20	-13.01
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCCCO	REAL250004710230	0	33	0.0	-12.49	295.43	0.89	-11.60
CCOC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710231	0	29	0.0	-14.93	275.79	3.11	-11.82
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004710232	0	30	0.0	-9.60	267.57	3.99	-5.61
CCC(C)(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710233	0	38	0.0	-9.29	310.47	4.84	-4.45
CCOCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710234	0	33	0.0	-11.72	296.54	2.71	-9.01
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1CCCC1	REAL250004710235	0	36	0.0	-9.59	305.78	5.30	-4.29
CN1C=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C=N1	REAL250004710236	0	30	0.0	-13.28	282.24	2.74	-10.54
CN1C=NC=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710237	0	30	0.0	-14.22	273.96	4.22	-10.00
CC(C)(O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710238	0	33	0.0	-10.65	289.39	0.67	-9.98
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004710239	0	30	0.0	-12.29	281.92	2.91	-9.38
CC(C)OCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710240	0	33	0.0	-11.04	292.91	3.38	-7.66
C=C(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710241	0	27	0.0	-9.49	253.94	3.14	-6.35
CCC(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710242	0	32	0.0	-9.40	273.64	3.85	-5.55
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCOC1	REAL250004710243	0	34	0.0	-11.42	288.46	2.72	-8.70
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCF	REAL250004710244	0	26	0.0	-11.78	247.60	2.81	-8.97
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC1	REAL250004710245	0	27	0.0	-9.95	251.19	3.48	-6.47
C#CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710246	0	25	0.0	-10.45	246.80	3.20	-7.25
N#CC=CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710247	0	25	0.0	-15.39	253.48	3.08	-12.31
CSCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710248	0	30	0.0	-11.79	285.75	3.91	-7.88
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC=CCl	REAL250004710249	0	24	0.0	-10.94	249.21	3.09	-7.85
N#CC1(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CC1	REAL250004710250	0	28	0.0	-15.55	264.52	4.16	-11.39
CN1N=CC=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710251	0	30	0.0	-12.98	274.11	2.65	-10.33
COCC#CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710252	0	29	0.0	-14.37	280.77	2.46	-11.91
O=C1N=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)N[N-]1	REAL250004710253	0	26	-1.0	-62.02	260.14	-2.41	-64.43
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004710254	0	26	0.0	-12.79	264.22	2.08	-10.71
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC1	REAL250004710255	0	27	0.0	-9.95	251.19	3.48	-6.47
CCCCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710256	0	38	0.0	-9.71	327.01	5.80	-3.91
CN1C=NN=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710257	0	29	0.0	-17.03	268.13	3.99	-13.04
CC(=O)CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710258	0	31	0.0	-16.47	285.60	3.37	-13.10
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1C=CN=C1	REAL250004710259	0	30	0.0	-13.50	281.40	4.51	-8.99
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004710260	0	33	0.0	-9.50	281.83	4.52	-4.98
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC(F)F	REAL250004710261	0	23	0.0	-14.16	228.50	2.27	-11.89
C=C(CC)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710262	0	30	0.0	-9.39	272.53	3.89	-5.50
CN1C=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)N=N1	REAL250004710263	0	29	0.0	-16.86	276.24	1.44	-15.42
C=CCCC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710264	0	32	0.0	-16.36	297.79	4.21	-12.15
CC(C)(O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710265	0	30	0.0	-9.75	258.55	1.22	-8.53
C=CCCC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710266	0	32	0.0	-16.36	297.79	4.21	-12.15
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCOCC1	REAL250004710267	0	34	0.0	-10.72	288.22	2.67	-8.05
CC#CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710268	0	28	0.0	-10.99	268.62	4.15	-6.84
CC(C)(O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710269	0	33	0.0	-10.65	289.39	0.67	-9.98
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCOC1	REAL250004710270	0	31	0.0	-10.98	268.39	2.22	-8.76
CCC=CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710271	0	33	0.0	-9.84	296.59	4.86	-4.98
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCOCC1CC1	REAL250004710272	0	34	0.0	-11.20	304.25	4.23	-6.97
CCC(=O)CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710273	0	34	0.0	-16.59	306.03	4.19	-12.40
COC(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710274	0	30	0.0	-10.37	271.01	2.39	-7.98
CC1=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C=NO1	REAL250004710275	0	29	0.0	-14.96	275.12	3.33	-11.63
CC(C)(O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710276	0	33	0.0	-10.65	289.39	0.67	-9.98
CCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710277	0	32	0.0	-9.70	284.01	4.24	-5.46
CC(O)CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710278	0	33	0.0	-12.47	294.36	0.95	-11.52
N#CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710279	0	27	0.0	-16.90	261.87	3.19	-13.71
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004710280	0	33	0.0	-9.50	281.83	4.52	-4.98
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1CCCO1	REAL250004710281	0	34	0.0	-11.48	297.44	3.00	-8.48
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1CCCO1	REAL250004710282	0	34	0.0	-11.48	297.44	3.00	-8.48
CC(C)(C)CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710283	0	38	0.0	-9.60	317.74	5.14	-4.46
COC(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)OC	REAL250004710284	0	31	0.0	-13.36	273.50	1.86	-11.50
COCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710285	0	30	0.0	-11.71	274.69	1.75	-9.96
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004710286	0	33	0.0	-9.50	281.83	4.52	-4.98
COCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710287	0	27	0.0	-11.19	250.78	1.68	-9.51
C=CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710288	0	27	0.0	-9.96	253.82	3.24	-6.72
CC(C)(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710289	0	35	0.0	-9.36	296.25	4.34	-5.02
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1CC1	REAL250004710290	0	30	0.0	-9.89	272.62	4.24	-5.65
CN1N=CC=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710291	0	30	0.0	-12.98	274.11	2.65	-10.33
CC(C)C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710292	0	31	0.0	-15.86	284.33	3.50	-12.36
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1CC1	REAL250004710293	0	30	0.0	-9.89	272.62	4.24	-5.65
C=C(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710294	0	30	0.0	-9.66	275.44	3.90	-5.76
CC(C)(C)CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710295	0	38	0.0	-9.60	317.74	5.14	-4.46
CC(C#N)OCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710296	0	31	0.0	-15.67	292.23	3.09	-12.58
O=C(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)C(F)F	REAL250004710297	0	25	0.0	-15.80	255.21	2.30	-13.50
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1C1CCOC1	REAL250004710298	0	28	0.0	-12.26	250.40	1.20	-11.06
CN1C=CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=N1	REAL250004710299	0	30	0.0	-15.96	282.30	2.65	-13.31
CC1(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CCC1	REAL250004710300	0	33	0.0	-9.03	275.19	4.44	-4.59
C=CCCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710301	0	36	0.0	-9.99	318.32	5.58	-4.41
O=C(CC1CC1)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710302	0	32	0.0	-16.67	294.43	4.42	-12.25
CC(C)CC(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710303	0	38	0.0	-9.20	312.99	5.51	-3.69
O=C(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)C1CCC1	REAL250004710304	0	32	0.0	-15.95	290.30	4.17	-11.78
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CN1C=CC=N1	REAL250004710305	0	27	0.0	-15.12	260.58	2.77	-12.35
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC(F)(F)F	REAL250004710306	0	26	0.0	-9.93	259.15	3.05	-6.88
CCOCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710307	0	30	0.0	-11.13	272.63	2.64	-8.49
CC1CCC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)O1	REAL250004710308	0	34	0.0	-12.63	295.59	3.27	-9.36
C#CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710309	0	25	0.0	-10.45	246.80	3.20	-7.25
COCC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710310	0	29	0.0	-19.64	276.20	2.24	-17.40
CC(O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710311	0	27	0.0	-11.94	249.60	0.11	-11.83
CC1=NOC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=N1	REAL250004710312	0	28	0.0	-14.70	271.00	0.56	-14.14
CC1=NN=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)O1	REAL250004710313	0	28	0.0	-16.43	271.54	-2.12	-18.55
CC1(C(=O)CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CC1	REAL250004710314	0	32	0.0	-15.49	291.99	4.02	-11.47
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004710315	0	27	0.0	-12.42	259.28	1.43	-10.99
CN1N=NC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=N1	REAL250004710316	0	28	0.0	-15.93	271.04	0.71	-15.22
COC(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710317	0	30	0.0	-10.37	271.01	2.39	-7.98
CC(C)(C)C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710318	0	34	0.0	-15.45	300.54	3.87	-11.58
COCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710319	0	33	0.0	-10.80	296.19	2.53	-8.27
CC(C)(C#N)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710320	0	33	0.0	-14.58	295.53	3.95	-10.63
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCCF	REAL250004710321	0	29	0.0	-10.68	269.10	3.59	-7.09
N#CC[C@@H](O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710322	0	28	0.0	-20.33	269.47	0.84	-19.49
CCOCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710323	0	27	0.0	-10.79	246.40	0.80	-9.99
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004710324	0	25	0.0	-13.34	258.18	1.58	-11.76
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004710325	0	25	0.0	-13.86	258.07	1.31	-12.55
C=C(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710326	0	30	0.0	-9.66	275.44	3.90	-5.76
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCCCF	REAL250004710327	0	32	0.0	-11.57	290.60	4.37	-7.20
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004710328	0	27	0.0	-15.17	259.34	1.33	-13.84
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NNN=C1	REAL250004710329	0	26	0.0	-12.54	253.23	0.04	-12.50
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CNN=N1	REAL250004710329	1	26	0.0	-15.74	253.34	0.11	-15.63
CCOC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710330	0	29	0.0	-14.93	275.79	3.11	-11.82
O=C1CCCN1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710331	0	31	0.0	-17.65	280.06	2.82	-14.83
O=C1CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CN1	REAL250004710332	0	31	0.0	-14.92	277.43	0.37	-14.55
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004710333	0	25	0.0	-11.90	257.15	0.88	-11.02
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004710334	0	29	0.0	-13.10	275.91	3.09	-10.01
CC(O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710335	0	30	0.0	-12.23	272.86	0.17	-12.06
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1CCOC1	REAL250004710336	0	34	0.0	-10.94	296.12	2.73	-8.21
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004710337	0	27	0.0	-10.00	269.41	3.88	-6.12
C=CCCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710338	0	33	0.0	-9.97	296.82	4.80	-5.17
C[N@@H+]1CCCC1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710339	0	36	1.0	-35.28	288.09	5.18	-30.10
C[N@H+]1CCCC1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710339	1	36	1.0	-41.24	291.42	3.84	-37.40
CN1CCCC1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710339	1	35	0.0	-10.36	291.57	2.64	-7.72
C[N@@H+]1CCCC1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710340	0	36	1.0	-35.28	288.09	5.18	-30.10
C[N@H+]1CCCC1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710340	1	36	1.0	-41.24	291.42	3.84	-37.40
CN1CCCC1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710340	1	35	0.0	-10.36	291.57	2.64	-7.72
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004710341	0	29	0.0	-13.10	275.91	3.09	-10.01
CSCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710342	0	24	0.0	-9.85	242.50	2.31	-7.54
CC1=NON=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710343	0	28	0.0	-14.53	266.18	1.46	-13.07
CC1=NC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=CO1	REAL250004710344	0	29	0.0	-13.44	276.84	0.29	-13.15
CC1=NN=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)N1	REAL250004710345	0	29	0.0	-17.20	275.44	2.28	-14.92
CC1=NC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=NN1	REAL250004710345	1	29	0.0	-16.13	276.03	1.89	-14.24
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1=NNN=C1	REAL250004710346	0	29	0.0	-12.03	274.72	0.76	-11.27
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1=CNN=N1	REAL250004710346	1	29	0.0	-15.22	274.82	0.84	-14.38
C#CCOCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710347	0	26	0.0	-13.00	252.18	1.33	-11.67
CC1=NOC=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710348	0	29	0.0	-13.14	270.07	2.91	-10.23
C=CCOCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710349	0	31	0.0	-11.31	285.54	3.22	-8.09
O=C1CCC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)O1	REAL250004710350	0	30	0.0	-18.32	276.13	3.68	-14.64
CN1C=CN=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710351	0	30	0.0	-15.96	275.05	3.41	-12.55
CCOC1CC(N2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004710352	0	34	0.0	-9.39	295.51	3.05	-6.34
CN1N=CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=N1	REAL250004710353	0	29	0.0	-13.91	276.30	1.14	-12.77
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004710354	0	25	0.0	-13.86	258.07	1.31	-12.55
COC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710355	0	26	0.0	-15.21	253.93	2.20	-13.01
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1=CNN=C1	REAL250004710356	0	30	0.0	-13.37	280.78	2.17	-11.20
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004710357	0	27	0.0	-15.17	259.34	1.33	-13.84
CC(C)=CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710358	0	30	0.0	-10.07	271.70	3.92	-6.15
C#CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710359	0	28	0.0	-11.87	268.29	3.97	-7.90
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCOC1CCC1	REAL250004710360	0	34	0.0	-10.93	299.74	4.05	-6.88
CCCC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710361	0	31	0.0	-16.33	284.98	3.64	-12.69
CN1N=NC=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710362	0	29	0.0	-15.49	269.23	1.42	-14.07
CN(C)C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710363	0	30	0.0	-18.51	275.86	1.61	-16.90
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004710364	0	26	0.0	-13.53	254.42	2.25	-11.28
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1COC1CCC1	REAL250004710365	0	31	0.0	-10.21	278.05	2.00	-8.21
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1COC1CCCC1	REAL250004710366	0	34	0.0	-10.13	289.58	2.50	-7.63
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004710367	0	29	0.0	-13.69	276.67	4.34	-9.35
CC1=NOC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=C1	REAL250004710368	0	29	0.0	-13.29	276.35	3.12	-10.17
CN1N=CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=N1	REAL250004710369	0	29	0.0	-13.91	276.30	1.14	-12.77
CC(C)CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710370	0	35	0.0	-9.59	301.58	4.74	-4.85
CC(O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710371	0	27	0.0	-11.94	249.60	0.11	-11.83
CCC(O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710372	0	30	0.0	-11.88	270.41	0.92	-10.96
CCCC(O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710373	0	33	0.0	-11.74	291.91	1.69	-10.05
CC(C)C(O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710374	0	33	0.0	-10.65	286.92	1.23	-9.42
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1(O)CCC1	REAL250004710375	0	31	0.0	-10.84	271.90	1.01	-9.83
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004710376	0	30	0.0	-12.29	281.92	2.91	-9.38
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1(O)CCC1	REAL250004710377	0	34	0.0	-10.99	297.04	1.56	-9.43
CCC(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)OC	REAL250004710378	0	33	0.0	-10.83	284.18	4.04	-6.79
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004710379	0	31	0.0	-11.22	278.83	0.57	-10.65
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CCCC1	REAL250004710380	0	31	0.0	-9.59	277.66	4.63	-4.96
CS(=O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710381	0	28	0.0	-17.77	273.77	0.48	-17.29
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004710382	0	25	0.0	-11.90	257.15	0.88	-11.02
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004710383	0	25	0.0	-13.34	258.18	1.58	-11.76
C[N@@H+]1CCC[C@@H]1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710384	0	36	1.0	-40.51	291.77	4.08	-36.43
C[N@H+]1CCC[C@@H]1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710384	1	36	1.0	-33.56	290.92	4.72	-28.84
CN1CCC[C@@H]1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710384	1	35	0.0	-9.77	287.50	3.18	-6.59
CC(C)(O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710385	0	33	0.0	-10.65	289.39	0.67	-9.98
O=C1CC[C@@H](CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)N1	REAL250004710386	0	31	0.0	-17.02	277.08	1.33	-15.69
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004710387	0	30	0.0	-9.60	267.57	3.99	-5.61
C=CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710388	0	27	0.0	-9.96	253.82	3.24	-6.72
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCOCCO	REAL250004710389	0	31	0.0	-13.30	284.01	-0.45	-13.75
C=C(Cl)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710390	0	24	0.0	-11.63	247.45	2.98	-8.65
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CN=CS1	REAL250004710391	0	26	0.0	-11.57	264.18	2.18	-9.39
CCC(CC)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710392	0	35	0.0	-9.12	291.73	4.45	-4.67
CCC(C)(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710393	0	38	0.0	-9.29	310.47	4.84	-4.45
CC(=O)OCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710394	0	29	0.0	-13.89	274.07	3.35	-10.54
CC(C)C(O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710395	0	33	0.0	-10.65	286.92	1.23	-9.42
N#CCC1(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CC1	REAL250004710396	0	31	0.0	-15.27	280.25	4.81	-10.46
CC(C)(CO)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710397	0	33	0.0	-10.36	276.65	0.79	-9.57
CN1C=NC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=C1	REAL250004710398	0	30	0.0	-14.81	281.50	4.22	-10.59
CC1=NC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=CN1	REAL250004710399	0	30	0.0	-16.59	280.78	2.37	-14.22
CC1=NC=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)N1	REAL250004710399	1	30	0.0	-14.26	280.78	2.34	-11.92
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004710400	0	26	0.0	-11.65	264.23	2.75	-8.90
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCC1CCC1	REAL250004710401	0	36	0.0	-9.75	310.75	5.54	-4.21
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004710402	0	26	0.0	-11.65	264.23	2.75	-8.90
CC(O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710403	0	30	0.0	-12.23	272.86	0.17	-12.06
N#CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710404	0	27	0.0	-16.90	261.87	3.19	-13.71
CC1(C)CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004710405	0	36	0.0	-9.40	307.66	5.08	-4.32
C#CCOCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710406	0	29	0.0	-13.35	278.42	3.18	-10.17
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NNC=N1	REAL250004710407	0	26	0.0	-16.60	254.04	2.04	-14.56
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NN=CN1	REAL250004710407	1	26	0.0	-19.60	253.45	2.43	-17.17
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC=CC1	REAL250004710408	0	31	0.0	-9.70	271.91	4.64	-5.06
CC1(C)CC(N2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CO1	REAL250004710409	0	34	0.0	-11.66	284.41	3.98	-7.68
CC(C)=CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710410	0	33	0.0	-9.73	292.47	4.64	-5.09
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1CCC1	REAL250004710411	0	33	0.0	-9.52	289.19	4.75	-4.77
CC1(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)COC1	REAL250004710412	0	31	0.0	-10.71	269.76	2.27	-8.44
CC1=CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=NO1	REAL250004710413	0	29	0.0	-13.25	276.36	3.08	-10.17
CC1=NC=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)O1	REAL250004710414	0	29	0.0	-13.92	276.84	0.52	-13.40
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC2CC2C1	REAL250004710415	0	34	0.0	-9.48	290.40	5.47	-4.01
CC(Cl)=CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710416	0	27	0.0	-9.43	267.54	3.76	-5.67
CC(=O)C(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710417	0	34	0.0	-15.53	303.52	3.84	-11.69
CC1=CN=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)O1	REAL250004710418	0	29	0.0	-14.65	276.84	0.49	-14.16
CCN(C#N)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710419	0	32	0.0	-14.22	296.41	6.21	-8.01
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NN=CS1	REAL250004710420	0	25	0.0	-15.80	258.66	1.02	-14.78
CCCOCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710421	0	30	0.0	-10.62	267.90	1.60	-9.02
CC(C)SCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710422	0	30	0.0	-11.75	283.03	3.84	-7.91
CC1OCCC1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710423	0	34	0.0	-10.36	285.54	2.47	-7.89
COC1CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004710424	0	34	0.0	-12.13	300.68	2.98	-9.15
CCCOCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710425	0	30	0.0	-10.62	267.90	1.60	-9.02
C=CCOCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710426	0	28	0.0	-10.88	259.30	1.37	-9.51
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC[NH+]1CCCC1	REAL250004710427	0	36	1.0	-40.33	303.43	4.39	-35.94
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1CCCC1	REAL250004710427	1	35	0.0	-9.97	298.88	1.73	-8.24
CC(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)C(C)(C)C	REAL250004710428	0	38	0.0	-9.04	304.14	4.96	-4.08
CC(C)COCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710429	0	33	0.0	-10.50	288.00	2.29	-8.21
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCC1CC1	REAL250004710430	0	33	0.0	-9.88	294.12	5.02	-4.86
CC(CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)C(C)(C)C	REAL250004710431	0	38	0.0	-9.04	304.14	4.96	-4.08
CC1=NOC=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710432	0	29	0.0	-13.14	270.07	2.91	-10.23
C=CC=CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710433	0	31	0.0	-10.26	289.08	4.66	-5.60
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1C=NN=N1	REAL250004710434	0	28	0.0	-16.37	270.44	2.10	-14.27
CN(C)C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710435	0	30	0.0	-18.51	275.86	1.61	-16.90
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NOCC1	REAL250004710436	0	28	0.0	-17.92	264.17	1.75	-16.17
CC1=CON=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710437	0	29	0.0	-14.53	272.40	3.03	-11.50
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004710438	0	30	0.0	-9.60	267.57	3.99	-5.61
O=C(OCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O)C1CC1	REAL250004710439	0	30	0.0	-12.93	278.47	3.78	-9.15
CC1=CNN=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710440	0	30	0.0	-14.39	275.47	2.02	-12.37
CC1=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)NN=C1	REAL250004710440	1	30	0.0	-13.77	278.85	2.19	-11.58
CC(C#N)=CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710441	0	28	0.0	-14.16	271.45	3.63	-10.53
CC1=NOC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004710442	0	31	0.0	-18.68	284.39	2.35	-16.33
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCOC1CC1	REAL250004710443	0	31	0.0	-11.52	282.95	3.44	-8.08
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1C1CC2(CCC2)C1	REAL250004710444	0	34	0.0	-9.47	289.25	4.96	-4.51
CC[C@@H]1C[C@H]1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710445	0	33	0.0	-9.84	293.96	4.93	-4.91
CC(F)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710446	0	29	0.0	-10.09	268.37	3.53	-6.56
CC(=O)OCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710447	0	26	0.0	-13.10	247.68	2.22	-10.88
CC(=O)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710448	0	28	0.0	-12.44	264.22	2.56	-9.88
CC1CC1C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710449	0	32	0.0	-15.83	295.73	4.33	-11.50
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1C1COC1	REAL250004710450	0	25	0.0	-10.81	231.07	0.24	-10.57
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1C1CCC1	REAL250004710451	0	27	0.0	-9.84	240.32	3.11	-6.73
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CSC=N1	REAL250004710452	0	26	0.0	-13.24	264.05	1.94	-11.30
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004710453	0	27	0.0	-10.00	269.41	3.88	-6.12
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1C(F)CO	REAL250004710454	0	24	0.0	-13.29	229.71	-0.08	-13.37
C=C(C)CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710455	0	33	0.0	-10.18	296.97	4.69	-5.49
CC1=CON=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710456	0	29	0.0	-14.53	272.40	3.03	-11.50
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCOC(F)F	REAL250004710457	0	27	0.0	-12.57	262.77	1.66	-10.91
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCOC1CC1	REAL250004710458	0	31	0.0	-11.52	282.95	3.44	-8.08
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NON=C1	REAL250004710459	0	25	0.0	-17.82	251.07	0.96	-16.86
COCC(C)=CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710460	0	34	0.0	-12.46	303.30	3.17	-9.29
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC[N+](=O)[O-]	REAL250004710461	0	25	0.0	-11.69	248.61	2.32	-9.37
CN1C=CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=N1	REAL250004710462	0	30	0.0	-15.96	282.30	2.65	-13.31
C=C(Cl)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710463	0	24	0.0	-11.63	247.45	2.98	-8.65
CCC(C)CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710464	0	35	0.0	-9.58	298.31	4.61	-4.97
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC12CC2	REAL250004710465	0	31	0.0	-10.05	283.67	4.97	-5.08
C=C(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710466	0	27	0.0	-9.49	253.94	3.14	-6.35
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC#CC1CC1	REAL250004710467	0	29	0.0	-12.44	279.07	4.98	-7.46
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1=N[N-]N=N1	REAL250004710468	0	27	-1.0	-44.64	265.97	0.28	-44.36
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1=NN=N[N-]1	REAL250004710468	1	27	-1.0	-44.66	266.03	0.30	-44.36
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=NC=C1	REAL250004710469	0	29	0.0	-11.80	274.31	3.16	-8.64
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC(O)CF	REAL250004710470	0	27	0.0	-14.60	256.23	0.24	-14.36
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCO1	REAL250004710471	0	31	0.0	-11.83	274.27	2.96	-8.87
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004710472	0	27	0.0	-12.42	259.28	1.43	-10.99
CCC(=O)C(C)=CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710473	0	32	0.0	-12.14	276.82	4.23	-7.91
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1COCC(F)F	REAL250004710474	0	27	0.0	-14.42	259.37	1.11	-13.31
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1(Cl)CC1	REAL250004710475	0	27	0.0	-10.96	261.30	4.42	-6.54
C[C@@H]1CCC[C@H]1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710476	0	36	0.0	-9.13	299.49	5.38	-3.75
C=CCOCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710477	0	31	0.0	-11.31	285.54	3.22	-8.09
CC(=O)CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710478	0	34	0.0	-13.61	307.22	4.15	-9.46
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCCCC1CC1	REAL250004710479	0	36	0.0	-9.92	315.63	5.80	-4.12
CC1(CCN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CC1	REAL250004710480	0	33	0.0	-9.60	288.98	4.59	-5.01
C#CCNC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710481	0	29	0.0	-17.53	285.34	1.03	-16.50
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC(F)C1	REAL250004710482	0	30	0.0	-10.18	274.00	4.09	-6.09
C#CCNC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710483	0	29	0.0	-17.53	285.34	1.03	-16.50
CN1C=NC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=C1	REAL250004710484	0	30	0.0	-14.81	281.50	4.22	-10.59
CC1=NC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=NO1	REAL250004710485	0	28	0.0	-15.34	271.00	0.47	-14.87
NC1=NN=C(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)O1	REAL250004710486	0	27	0.0	-16.59	264.85	-4.74	-21.33
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1C=CCC1	REAL250004710487	0	31	0.0	-10.19	271.92	4.39	-5.80
C=CCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710488	0	30	0.0	-10.09	275.32	4.02	-6.07
C[C@@H]1CCO[C@@H]1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710489	0	34	0.0	-12.25	289.23	2.78	-9.47
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCOC1CCC1	REAL250004710490	0	34	0.0	-10.93	299.74	4.05	-6.88
COCCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710491	0	30	0.0	-11.71	274.69	1.75	-9.96
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1CCOC1	REAL250004710492	0	34	0.0	-10.94	296.12	2.73	-8.21
CC(=O)C(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710493	0	27	0.0	-12.99	266.59	1.94	-11.05
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC1(F)F	REAL250004710494	0	27	0.0	-10.23	264.20	3.64	-6.59
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1C=CCCC1	REAL250004710495	0	34	0.0	-10.28	288.39	4.98	-5.30
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CSN=C1	REAL250004710496	0	26	0.0	-11.78	263.94	2.58	-9.20
CC1CC(C)(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004710497	0	36	0.0	-8.98	297.42	5.12	-3.86
CCC=CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710498	0	30	0.0	-10.09	275.10	4.11	-5.98
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC2(CC2)C1	REAL250004710499	0	34	0.0	-9.69	299.90	5.37	-4.32
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCN1C=CN=N1	REAL250004710500	0	29	0.0	-14.88	275.73	1.68	-13.20
CC=CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710501	0	30	0.0	-9.87	275.53	4.10	-5.77
CN1C=NN=C1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710502	0	29	0.0	-17.03	268.13	3.99	-13.04
CC=C(C)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710503	0	30	0.0	-9.51	272.22	3.91	-5.60
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCCOC1	REAL250004710504	0	34	0.0	-11.42	288.46	2.72	-8.70
N#CSCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710505	0	25	0.0	-12.82	263.95	2.79	-10.03
CC1(CCCN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CC1	REAL250004710506	0	36	0.0	-9.80	310.47	5.39	-4.41
CC1(C)CC1CCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710507	0	36	0.0	-9.55	312.65	5.39	-4.16
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC#CCO	REAL250004710508	0	26	0.0	-15.18	258.51	0.06	-15.12
CC1=NNC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=C1	REAL250004710509	0	30	0.0	-13.04	281.26	1.89	-11.15
CC1=CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)=NN1	REAL250004710509	1	30	0.0	-13.50	281.27	1.89	-11.61
C=C(CO)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710510	0	28	0.0	-11.18	261.82	-0.02	-11.20
CC1CCC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004710511	0	36	0.0	-9.19	300.14	5.37	-3.82
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC1	REAL250004710512	0	27	0.0	-9.95	251.19	3.48	-6.47
N#CC1(CCN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CC1	REAL250004710513	0	31	0.0	-12.90	290.80	4.25	-8.65
CCCCC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710514	0	34	0.0	-16.39	306.48	4.43	-11.96
C=CCSCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710515	0	28	0.0	-10.04	275.19	3.74	-6.30
CCCOCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710516	0	33	0.0	-11.00	294.13	3.44	-7.56
C=CC1(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)CCC1	REAL250004710517	0	34	0.0	-9.06	289.03	4.92	-4.14
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004710518	0	28	0.0	-12.50	269.21	2.92	-9.58
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004710519	0	26	0.0	-12.79	264.22	2.08	-10.71
CCCC(O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004710520	0	33	0.0	-11.74	291.91	1.69	-10.05
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC1	REAL250004710521	0	27	0.0	-9.95	251.19	3.48	-6.47
C=C1CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004710522	0	31	0.0	-10.07	280.98	4.50	-5.57
CNC(=O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710523	0	27	0.0	-19.83	268.36	0.12	-19.71
N#CCCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710524	0	30	0.0	-15.96	293.63	4.40	-11.56
C#CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710525	0	22	0.0	-12.96	235.56	2.87	-10.09
COCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710526	0	24	0.0	-11.75	234.76	0.26	-11.49
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C=C(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710528	0	27	0.0	-10.67	261.14	3.65	-7.02
CCOCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710529	0	30	0.0	-13.11	283.37	2.65	-10.46
NC(=O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710530	0	24	0.0	-19.67	246.43	-1.36	-21.03
N#CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710531	0	21	0.0	-16.01	229.14	2.10	-13.91
CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710532	0	26	0.0	-10.99	251.29	3.10	-7.89
COC(=O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710533	0	26	0.0	-16.32	264.20	2.62	-13.70
C=CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710534	0	24	0.0	-11.42	242.60	2.91	-8.51
CC(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710535	0	29	0.0	-10.79	266.28	3.64	-7.15
N#CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710536	0	27	0.0	-17.72	272.13	3.62	-14.10
N#CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710537	0	24	0.0	-13.63	250.63	2.84	-10.79
C=C(Cl)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710538	0	24	0.0	-12.29	257.75	3.40	-8.89
CC(=O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710539	0	25	0.0	-17.92	253.44	2.48	-15.44
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCO	REAL250004710540	0	24	0.0	-13.89	239.26	-0.71	-14.60
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004710541	0	26	0.0	-14.42	264.66	2.94	-11.48
CC(C)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710542	0	32	0.0	-10.85	290.34	4.38	-6.47
CC(=O)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710543	0	28	0.0	-13.63	274.48	2.99	-10.64
CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710544	0	29	0.0	-11.00	272.78	3.88	-7.12
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC=CCl	REAL250004710545	0	24	0.0	-11.92	259.48	3.51	-8.41
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004710546	0	26	0.0	-15.67	264.68	2.68	-12.99
COCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710547	0	27	0.0	-13.12	261.51	1.67	-11.45
C=CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710548	0	24	0.0	-11.42	242.60	2.91	-8.51
NC(=O)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710549	0	27	0.0	-15.14	267.46	-0.86	-16.00
C[NH+](C)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710550	0	32	1.0	-41.54	287.73	3.64	-37.90
CN(C)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710550	1	31	0.0	-10.94	285.10	1.17	-9.77
COCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710551	0	27	0.0	-13.12	261.51	1.67	-11.45
CC(C)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710552	0	32	0.0	-10.85	290.34	4.38	-6.47
CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710553	0	29	0.0	-11.00	272.78	3.88	-7.12
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CCCC1	REAL250004710554	0	33	0.0	-10.76	292.10	4.95	-5.81
COCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710555	0	30	0.0	-12.89	284.95	2.17	-10.72
CCCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710556	0	32	0.0	-10.92	294.28	4.66	-6.26
CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710557	0	29	0.0	-11.00	272.78	3.88	-7.12
CC(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710558	0	29	0.0	-10.79	266.28	3.64	-7.15
CCOCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710559	0	30	0.0	-13.11	283.37	2.65	-10.46
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1C1C=CCCC1	REAL250004710560	0	31	0.0	-11.19	280.27	4.74	-6.45
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC(O)CO	REAL250004710561	0	28	0.0	-16.12	271.75	-2.92	-19.04
N#CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710562	0	21	0.0	-16.01	229.14	2.10	-13.91
CCC(=O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710563	0	28	0.0	-17.78	273.76	3.31	-14.47
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCCCO	REAL250004710564	0	30	0.0	-12.68	284.20	0.55	-12.13
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004710565	0	26	0.0	-14.42	264.66	2.94	-11.48
O=C(CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O)C1CC1	REAL250004710566	0	29	0.0	-17.44	284.55	4.08	-13.36
C=CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710567	0	24	0.0	-11.42	242.60	2.91	-8.51
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC(F)F	REAL250004710568	0	23	0.0	-15.43	238.84	2.69	-12.74
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCCO	REAL250004710569	0	27	0.0	-14.00	262.70	-0.24	-14.24
CC#CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710570	0	25	0.0	-13.62	257.39	3.83	-9.79
C=CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710571	0	30	0.0	-11.25	285.59	4.44	-6.81
CCCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710572	0	32	0.0	-10.92	294.28	4.66	-6.26
C=CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710573	0	27	0.0	-10.93	264.09	3.66	-7.27
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCO	REAL250004710574	0	24	0.0	-13.89	239.26	-0.71	-14.60
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CCCC1	REAL250004710575	0	33	0.0	-10.76	292.10	4.95	-5.81
COC(=O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710576	0	26	0.0	-16.32	264.20	2.62	-13.70
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CCC1	REAL250004710577	0	30	0.0	-10.83	277.64	4.41	-6.42
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCF	REAL250004710578	0	23	0.0	-10.88	236.37	2.48	-8.40
C=C(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710579	0	27	0.0	-10.67	261.14	3.65	-7.02
CCC(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710580	0	32	0.0	-10.71	283.98	4.27	-6.44
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCCF	REAL250004710581	0	26	0.0	-12.83	257.87	3.24	-9.59
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CC1	REAL250004710582	0	27	0.0	-11.32	261.45	3.91	-7.41
C#CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710583	0	25	0.0	-11.64	257.06	3.62	-8.02
N#CC=CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710584	0	25	0.0	-15.93	263.75	3.51	-12.42
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC=CCl	REAL250004710585	0	24	0.0	-11.92	259.48	3.51	-8.41
N#CC1(CN2C(=O)C3=CC=CC(Cl)=C3S2(=O)=O)CC1	REAL250004710586	0	28	0.0	-17.59	278.75	4.05	-13.54
COCC#CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710587	0	29	0.0	-14.86	291.03	2.89	-11.97
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O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CCCC1	REAL250004710589	0	33	0.0	-10.76	292.10	4.95	-5.81
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC(F)F	REAL250004710590	0	23	0.0	-15.43	238.84	2.69	-12.74
C=C(CC)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710591	0	30	0.0	-10.58	282.29	4.42	-6.16
CC(C)(O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710592	0	30	0.0	-12.88	273.00	1.28	-11.60
CC#CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710593	0	28	0.0	-12.10	278.89	4.58	-7.52
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCF	REAL250004710594	0	23	0.0	-10.88	236.37	2.48	-8.40
CCC=CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710595	0	33	0.0	-10.87	306.85	5.29	-5.58
COC(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710596	0	30	0.0	-12.25	281.26	2.82	-9.43
CCCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710597	0	32	0.0	-10.92	294.28	4.66	-6.26
N#CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710598	0	27	0.0	-17.72	272.13	3.62	-14.10
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CCCC1	REAL250004710599	0	33	0.0	-10.76	292.10	4.95	-5.81
COCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710600	0	30	0.0	-12.89	284.95	2.17	-10.72
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CCCC1	REAL250004710601	0	33	0.0	-10.76	292.10	4.95	-5.81
COCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710602	0	27	0.0	-13.12	261.51	1.67	-11.45
C=CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710603	0	27	0.0	-10.93	264.09	3.66	-7.27
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCC1CC1	REAL250004710604	0	30	0.0	-11.03	282.89	4.67	-6.36
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCC1CC1	REAL250004710605	0	30	0.0	-11.03	282.89	4.67	-6.36
C=C(C)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710606	0	30	0.0	-10.73	285.44	4.32	-6.41
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1C1CCOC1	REAL250004710607	0	28	0.0	-11.61	259.29	1.63	-9.98
CC1(CN2C(=O)C3=CC=CC(Cl)=C3S2(=O)=O)CCC1	REAL250004710608	0	33	0.0	-10.63	289.51	4.82	-5.81
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CN1C=CC=N1	REAL250004710609	0	27	0.0	-15.41	270.85	3.19	-12.22
CCOCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710610	0	30	0.0	-13.11	283.37	2.65	-10.46
C#CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710611	0	25	0.0	-11.64	257.06	3.62	-8.02
CC(O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710612	0	27	0.0	-13.11	259.85	0.54	-12.57
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004710613	0	27	0.0	-14.06	269.54	1.85	-12.21
COC(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710614	0	30	0.0	-12.25	281.26	2.82	-9.43
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCCCF	REAL250004710615	0	29	0.0	-11.84	279.37	4.02	-7.82
CCOCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710616	0	27	0.0	-12.18	259.80	1.00	-11.18
C=C(C)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710617	0	30	0.0	-10.73	285.44	4.32	-6.41
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004710618	0	27	0.0	-15.83	269.61	1.76	-14.07
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=NNN=C1	REAL250004710619	0	26	0.0	-14.51	263.50	0.46	-14.05
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=CNN=N1	REAL250004710619	1	26	0.0	-17.95	263.61	0.53	-17.42
CC(O)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710620	0	30	0.0	-12.85	283.12	0.60	-12.25
C=CCCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710621	0	33	0.0	-11.11	307.09	5.22	-5.89
CSCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710622	0	24	0.0	-11.58	251.18	2.70	-8.88
C#CCOCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710623	0	26	0.0	-14.13	265.58	1.53	-12.60
COC(=O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710624	0	26	0.0	-16.32	264.20	2.62	-13.70
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004710625	0	27	0.0	-15.83	269.61	1.76	-14.07
CC(C)=CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710626	0	30	0.0	-11.53	281.83	4.34	-7.19
C#CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710627	0	28	0.0	-13.06	278.56	4.40	-8.66
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004710628	0	26	0.0	-15.67	264.68	2.68	-12.99
CC(O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710629	0	27	0.0	-13.11	259.85	0.54	-12.57
CCC(O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710630	0	30	0.0	-12.60	281.15	0.88	-11.72
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=CCCC1	REAL250004710631	0	31	0.0	-10.92	287.93	5.06	-5.86
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CCC1	REAL250004710632	0	30	0.0	-10.83	277.64	4.41	-6.42
C=CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710633	0	27	0.0	-10.93	264.09	3.66	-7.27
C=C(Cl)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710634	0	24	0.0	-12.29	257.75	3.40	-8.89
CC(O)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710635	0	30	0.0	-12.85	283.12	0.60	-12.25
N#CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710636	0	27	0.0	-17.72	272.13	3.62	-14.10
C#CCOCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710637	0	29	0.0	-15.22	289.15	3.18	-12.04
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=NNC=N1	REAL250004710638	0	26	0.0	-18.01	264.31	2.46	-15.55
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=NN=CN1	REAL250004710638	1	26	0.0	-19.27	263.71	2.85	-16.42
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CC=CC1	REAL250004710639	0	31	0.0	-11.07	282.97	5.02	-6.05
CC(C)=CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710640	0	33	0.0	-10.87	303.07	5.08	-5.79
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCC1CCC1	REAL250004710641	0	33	0.0	-10.82	299.52	5.18	-5.64
CCCOCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710642	0	30	0.0	-12.08	281.30	1.80	-10.28
CCCOCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710643	0	30	0.0	-12.08	281.30	1.80	-10.28
C=CCOCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710644	0	28	0.0	-12.35	272.70	1.59	-10.76
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CCCC1CC1	REAL250004710645	0	33	0.0	-11.10	304.39	5.45	-5.65
C=CC=CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710646	0	31	0.0	-11.18	299.34	5.09	-6.09
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CCC1	REAL250004710647	0	30	0.0	-10.83	277.64	4.41	-6.42
CC(C#N)=CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710648	0	28	0.0	-14.63	281.24	4.03	-10.60
CC[C@@H]1C[C@H]1CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710649	0	33	0.0	-10.97	304.23	5.36	-5.61
CC(F)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710650	0	29	0.0	-11.87	278.63	3.95	-7.92
CC(=O)OCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710651	0	26	0.0	-15.49	258.66	2.86	-12.63
CC(=O)CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710652	0	28	0.0	-13.63	274.48	2.99	-10.64
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1C1COC1	REAL250004710653	0	25	0.0	-11.65	241.33	0.67	-10.98
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1C1CCC1	REAL250004710654	0	27	0.0	-11.09	250.59	3.53	-7.56
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1C(F)CO	REAL250004710655	0	24	0.0	-15.17	239.98	-0.25	-15.42
C=C(C)CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710656	0	33	0.0	-11.27	307.23	5.11	-6.16
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=NON=C1	REAL250004710657	0	25	0.0	-17.13	261.33	1.38	-15.75
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC[N+](=O)[O-]	REAL250004710658	0	25	0.0	-12.30	258.88	2.74	-9.56
C=C(Cl)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710659	0	24	0.0	-12.29	257.75	3.40	-8.89
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CC12CC2	REAL250004710660	0	31	0.0	-11.16	293.95	5.40	-5.76
C=C(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710661	0	27	0.0	-10.67	261.14	3.65	-7.02
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC#CC1CC1	REAL250004710662	0	29	0.0	-13.79	289.34	5.41	-8.38
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC(O)CF	REAL250004710663	0	27	0.0	-15.21	266.96	0.20	-15.01
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004710664	0	27	0.0	-14.06	269.54	1.85	-12.21
CC1(CCN2C(=O)C3=CC=CC(Cl)=C3S2(=O)=O)CC1	REAL250004710665	0	33	0.0	-10.82	299.24	5.01	-5.81
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1C=CCC1	REAL250004710666	0	31	0.0	-10.84	282.17	4.86	-5.98
C=CCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710667	0	30	0.0	-11.25	285.59	4.44	-6.81
CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710668	0	26	0.0	-10.99	251.29	3.10	-7.89
COCCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710669	0	30	0.0	-12.89	284.95	2.17	-10.72
CCC=CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710670	0	30	0.0	-11.38	285.37	4.54	-6.84
CC=CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710671	0	30	0.0	-10.89	285.79	4.52	-6.37
CC=C(C)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710672	0	30	0.0	-10.74	279.44	4.42	-6.32
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC#CCO	REAL250004710673	0	26	0.0	-16.45	268.77	0.49	-15.96
C=C(CO)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004710674	0	28	0.0	-12.38	270.14	0.49	-11.89
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CC1	REAL250004710675	0	27	0.0	-11.32	261.45	3.91	-7.41
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1CC1	REAL250004710676	0	27	0.0	-11.32	261.45	3.91	-7.41
C=C1CC(CN2C(=O)C3=CC=CC(Cl)=C3S2(=O)=O)C1	REAL250004710677	0	31	0.0	-11.26	291.44	4.93	-6.33
CNC(=O)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710678	0	27	0.0	-17.41	268.44	0.13	-17.28
N#CCCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710679	0	30	0.0	-14.04	293.73	4.42	-9.62
C#CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710680	0	22	0.0	-10.68	235.66	2.88	-7.80
COCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710681	0	24	0.0	-9.77	237.86	0.05	-9.72
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CCCO	REAL250004710682	0	27	0.0	-11.77	262.80	-0.21	-11.98
C=C(C)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710683	0	27	0.0	-8.33	263.83	3.60	-4.73
CCOCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710684	0	30	0.0	-10.96	283.45	2.67	-8.29
NC(=O)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710685	0	24	0.0	-17.27	246.51	-1.35	-18.62
N#CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710686	0	21	0.0	-14.40	229.23	2.11	-12.29
CCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710687	0	26	0.0	-8.76	251.38	3.12	-5.64
COC(=O)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710688	0	26	0.0	-14.08	264.28	2.62	-11.46
C=CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710689	0	24	0.0	-8.93	242.69	2.93	-6.00
CC(C)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710690	0	29	0.0	-8.44	265.71	3.65	-4.79
N#CCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710691	0	27	0.0	-15.92	272.23	3.64	-12.28
N#CCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710692	0	24	0.0	-12.04	250.72	2.86	-9.18
C=C(Cl)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710693	0	24	0.0	-9.47	256.29	3.53	-5.94
CC(=O)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710694	0	25	0.0	-15.55	253.52	2.48	-13.07
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CCO	REAL250004710695	0	24	0.0	-11.80	239.35	-0.69	-12.49
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004710696	0	26	0.0	-12.77	264.75	2.96	-9.81
CC(C)CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710697	0	32	0.0	-8.49	290.44	4.40	-4.09
CC(=O)CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710698	0	28	0.0	-11.25	274.45	3.01	-8.24
CCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710699	0	29	0.0	-8.76	272.87	3.90	-4.86
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC=CCl	REAL250004710700	0	24	0.0	-9.49	259.57	3.53	-5.96
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004710701	0	26	0.0	-13.71	264.77	2.70	-11.01
COCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710702	0	27	0.0	-10.97	261.60	1.69	-9.28
C=CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710703	0	24	0.0	-8.93	242.69	2.93	-6.00
NC(=O)CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710704	0	27	0.0	-12.97	267.54	-0.84	-13.81
C[NH+](C)CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710705	0	32	1.0	-41.34	287.83	3.66	-37.68
CN(C)CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710705	1	31	0.0	-8.69	285.19	1.19	-7.50
COCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710706	0	27	0.0	-10.97	261.60	1.69	-9.28
CC(C)CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710707	0	32	0.0	-8.49	290.44	4.40	-4.09
CCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710708	0	29	0.0	-8.76	272.87	3.90	-4.86
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC1CCCC1	REAL250004710709	0	33	0.0	-8.30	290.73	5.19	-3.11
COCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710710	0	30	0.0	-10.66	285.05	2.19	-8.47
CCCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710711	0	32	0.0	-8.69	294.37	4.68	-4.01
CCCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710712	0	29	0.0	-8.76	272.87	3.90	-4.86
CC(C)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710713	0	29	0.0	-8.44	265.71	3.65	-4.79
CCOCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710714	0	30	0.0	-10.96	283.45	2.67	-8.29
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1C1C=CCCC1	REAL250004710715	0	31	0.0	-8.80	280.36	4.76	-4.04
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC(O)CO	REAL250004710716	0	28	0.0	-14.19	270.72	-2.32	-16.51
N#CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710717	0	21	0.0	-14.40	229.23	2.11	-12.29
CCC(=O)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710718	0	28	0.0	-15.44	273.84	3.31	-12.13
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CCCCO	REAL250004710719	0	30	0.0	-10.45	284.29	0.56	-9.89
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004710720	0	26	0.0	-12.77	264.75	2.96	-9.81
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C=CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710722	0	24	0.0	-8.93	242.69	2.93	-6.00
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CC1(CN2C(=O)C3=CC=C(Cl)C=C3S2(=O)=O)CCC1	REAL250004710763	0	33	0.0	-8.09	285.48	4.88	-3.21
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COC(C)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710769	0	30	0.0	-9.65	280.76	3.01	-6.64
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CC(O)CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710775	0	30	0.0	-10.22	283.21	0.62	-9.60
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CC(C)=CCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710795	0	33	0.0	-8.54	303.57	5.13	-3.41
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CCCOCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710797	0	30	0.0	-9.66	281.21	1.82	-7.84
CCCOCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710798	0	30	0.0	-9.66	281.21	1.82	-7.84
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CC(C#N)=CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710803	0	28	0.0	-12.86	281.81	4.07	-8.79
CC[C@@H]1C[C@H]1CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710804	0	33	0.0	-8.62	304.32	5.38	-3.24
CC(F)CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710805	0	29	0.0	-10.08	278.72	3.97	-6.11
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CC1(CCN2C(=O)C3=CC=C(Cl)C=C3S2(=O)=O)CC1	REAL250004710820	0	33	0.0	-8.51	299.33	5.03	-3.48
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CCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004710823	0	26	0.0	-8.76	251.38	3.12	-5.64
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CC(C)OCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710837	0	33	0.0	-11.04	293.39	2.98	-8.06
N#CCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710838	0	30	0.0	-14.33	283.39	3.97	-10.36
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCCC1	REAL250004710839	0	36	0.0	-8.68	297.35	5.08	-3.60
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCO	REAL250004710840	0	27	0.0	-12.03	252.46	-0.66	-12.69
C=C(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710841	0	27	0.0	-8.65	253.49	3.16	-5.49
CCOCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710842	0	30	0.0	-11.18	273.12	2.22	-8.96
CCOC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710843	0	29	0.0	-14.07	275.81	3.10	-10.97
NC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710844	0	24	0.0	-17.53	236.17	-1.79	-19.32
COC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710845	0	26	0.0	-14.37	253.94	2.19	-12.18
CC(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710846	0	29	0.0	-8.75	255.37	3.20	-5.55
N#CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710847	0	27	0.0	-16.18	261.89	3.19	-12.99
CN(C)C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710848	0	30	0.0	-17.67	276.52	1.62	-16.05
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCCO1	REAL250004710849	0	34	0.0	-10.78	292.84	3.27	-7.51
O=C(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)NC1CC1	REAL250004710850	0	31	0.0	-17.10	289.71	1.41	-15.69
N#CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710851	0	24	0.0	-12.39	240.38	2.41	-9.98
C=C(Cl)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710852	0	24	0.0	-9.76	245.95	3.10	-6.66
CC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710853	0	25	0.0	-15.79	243.18	2.05	-13.74
CC(C)(C)C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710854	0	34	0.0	-14.65	300.55	3.87	-10.78
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=CN=C1	REAL250004710855	0	29	0.0	-11.43	274.28	3.15	-8.28
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004710856	0	26	0.0	-13.09	254.41	2.51	-10.58
CC(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710857	0	32	0.0	-8.87	280.10	3.96	-4.91
CC(=O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710858	0	28	0.0	-11.58	264.12	2.57	-9.01
CC1=CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=NO1	REAL250004710859	0	29	0.0	-13.80	276.37	3.08	-10.72
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCO1	REAL250004710860	0	31	0.0	-11.24	274.29	2.96	-8.28
C#CCNC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710861	0	29	0.0	-16.70	285.36	1.02	-15.68
COC(=O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710862	0	29	0.0	-11.17	274.99	2.68	-8.49
CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710863	0	29	0.0	-9.00	262.54	3.46	-5.54
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC(F)(F)F	REAL250004710864	0	26	0.0	-9.27	259.17	3.06	-6.21
CC1=NOC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=C1	REAL250004710865	0	29	0.0	-13.08	276.37	3.12	-9.96
CC1=NC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=NO1	REAL250004710866	0	28	0.0	-14.38	271.02	0.47	-13.91
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC=CCl	REAL250004710867	0	24	0.0	-9.81	249.24	3.09	-6.72
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004710868	0	26	0.0	-14.02	254.43	2.25	-11.77
COCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710869	0	27	0.0	-11.23	251.26	1.25	-9.98
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCO1	REAL250004710870	0	31	0.0	-11.24	274.29	2.96	-8.28
NC(=O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710871	0	27	0.0	-13.29	257.21	-1.28	-14.57
CC1=NOC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=N1	REAL250004710872	0	28	0.0	-13.90	271.01	0.56	-13.34
O=C(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)N1CCC1	REAL250004710873	0	31	0.0	-18.70	287.32	2.15	-16.55
C[NH+](C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710874	0	32	1.0	-41.66	277.49	3.22	-38.44
CN(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710874	1	31	0.0	-8.96	274.85	0.75	-8.21
COCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710875	0	27	0.0	-11.23	251.26	1.25	-9.98
CC(=O)CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710876	0	31	0.0	-15.84	285.74	3.37	-12.47
CC(=O)CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710877	0	34	0.0	-13.00	307.24	4.15	-8.85
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004710878	0	29	0.0	-11.89	274.39	3.12	-8.77
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CSC=N1	REAL250004710879	0	26	0.0	-11.42	264.05	1.94	-9.48
CC(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710880	0	32	0.0	-8.87	280.10	3.96	-4.91
CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710881	0	29	0.0	-9.00	262.54	3.46	-5.54
CCCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710882	0	35	0.0	-9.00	305.54	5.02	-3.98
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=NC=C1	REAL250004710883	0	29	0.0	-11.04	274.32	3.17	-7.87
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCC1	REAL250004710884	0	33	0.0	-8.58	280.41	4.74	-3.84
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCOC1	REAL250004710885	0	31	0.0	-11.10	270.33	2.00	-9.10
COCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710886	0	30	0.0	-10.95	274.71	1.75	-9.20
CCCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710887	0	35	0.0	-9.00	305.54	5.02	-3.98
CCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710888	0	32	0.0	-8.95	284.04	4.24	-4.71
CCCCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710889	0	38	0.0	-8.95	327.03	5.80	-3.15
CCCCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710890	0	38	0.0	-8.95	327.03	5.80	-3.15
CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710891	0	29	0.0	-9.00	262.54	3.46	-5.54
CN1C=CN=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710892	0	30	0.0	-13.90	274.55	3.27	-10.63
CC(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710893	0	29	0.0	-8.75	255.37	3.20	-5.55
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004710894	0	29	0.0	-11.89	274.39	3.12	-8.77
CCOCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710895	0	30	0.0	-11.18	273.12	2.22	-8.96
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004710896	0	30	0.0	-11.83	281.93	2.92	-8.91
N#CCNC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710897	0	28	0.0	-17.98	278.93	0.25	-17.73
CN1C=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C=N1	REAL250004710898	0	30	0.0	-12.98	282.26	2.74	-10.24
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCCCO	REAL250004710899	0	33	0.0	-11.74	295.46	0.90	-10.84
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1C1C=CCCC1	REAL250004710900	0	31	0.0	-9.06	270.02	4.32	-4.74
CN1N=NN=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710901	0	28	0.0	-16.83	264.71	0.94	-15.89
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC(O)CO	REAL250004710902	0	28	0.0	-14.46	260.40	-2.77	-17.23
CCC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710903	0	28	0.0	-15.67	263.50	2.87	-12.80
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004710904	0	29	0.0	-13.34	276.69	4.34	-9.00
C[Si](C)(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710905	0	32	0.0	-9.30	284.86	6.63	-2.67
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCCC1	REAL250004710906	0	36	0.0	-8.68	297.35	5.08	-3.60
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCCO	REAL250004710907	0	30	0.0	-10.80	273.96	0.11	-10.69
CC1=NON=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710908	0	28	0.0	-14.74	266.12	1.46	-13.28
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCOCCO	REAL250004710909	0	31	0.0	-13.77	284.49	-0.81	-14.58
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004710910	0	26	0.0	-13.09	254.41	2.51	-10.58
O=C(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)C1CC1	REAL250004710911	0	29	0.0	-15.25	274.30	3.66	-11.59
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC(F)F	REAL250004710912	0	23	0.0	-13.40	228.51	2.27	-11.13
CC(C)C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710913	0	31	0.0	-15.11	284.34	3.49	-11.62
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCOCC1	REAL250004710914	0	34	0.0	-10.00	288.52	2.68	-7.32
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCO	REAL250004710915	0	27	0.0	-12.03	252.46	-0.66	-12.69
COCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710916	0	33	0.0	-10.06	296.21	2.53	-7.53
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCCO1	REAL250004710917	0	34	0.0	-10.78	292.84	3.27	-7.51
CSCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710918	0	30	0.0	-11.03	285.77	3.91	-7.12
CC1=CN=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)O1	REAL250004710919	0	29	0.0	-14.01	276.86	0.49	-13.52
CN1N=CN=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710920	0	29	0.0	-14.29	270.86	3.31	-10.98
CC1(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)COC1	REAL250004710921	0	31	0.0	-9.94	269.77	2.26	-7.68
CCSCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710922	0	30	0.0	-9.13	285.73	4.01	-5.12
CCC(=O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710923	0	31	0.0	-11.57	284.54	3.39	-8.18
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCOC1	REAL250004710924	0	31	0.0	-11.10	270.33	2.00	-9.10
CC#CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710925	0	25	0.0	-11.53	247.15	3.39	-8.14
C=CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710926	0	30	0.0	-9.36	275.35	4.02	-5.34
CCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710927	0	32	0.0	-8.95	284.04	4.24	-4.71
C=CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710928	0	27	0.0	-8.90	253.84	3.24	-5.66
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCOCC1	REAL250004710929	0	34	0.0	-10.00	288.52	2.68	-7.32
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCC1	REAL250004710930	0	33	0.0	-8.58	280.41	4.74	-3.84
CC(C)(C#N)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710931	0	33	0.0	-13.90	295.56	3.96	-9.94
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1OCCO1	REAL250004710932	0	29	0.0	-11.37	262.21	1.83	-9.54
COC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710933	0	26	0.0	-14.37	253.94	2.19	-12.18
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCCCO	REAL250004710934	0	33	0.0	-11.74	295.46	0.90	-10.84
CCOC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710935	0	29	0.0	-14.07	275.81	3.10	-10.97
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCC1	REAL250004710936	0	30	0.0	-8.85	267.59	4.00	-4.85
CCC(C)(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710937	0	38	0.0	-8.55	310.48	4.84	-3.71
CCOCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710938	0	33	0.0	-10.92	296.57	2.71	-8.21
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1CCCC1	REAL250004710939	0	36	0.0	-8.78	305.80	5.30	-3.48
CN1C=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C=N1	REAL250004710940	0	30	0.0	-12.98	282.26	2.74	-10.24
CN1C=NC=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710941	0	30	0.0	-13.28	274.65	4.18	-9.10
CC(C)(O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710942	0	33	0.0	-9.56	289.43	0.70	-8.86
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004710943	0	30	0.0	-11.83	281.93	2.92	-8.91
CC(C)OCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710944	0	33	0.0	-11.04	293.39	2.98	-8.06
C=C(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710945	0	27	0.0	-8.65	253.49	3.16	-5.49
CCC(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710946	0	32	0.0	-8.70	274.02	3.84	-4.86
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCOC1	REAL250004710947	0	34	0.0	-10.68	288.21	2.72	-7.96
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCF	REAL250004710948	0	26	0.0	-11.03	247.63	2.81	-8.22
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC1	REAL250004710949	0	27	0.0	-9.18	251.21	3.48	-5.70
C#CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710950	0	25	0.0	-9.76	246.81	3.20	-6.56
N#CC=CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710951	0	25	0.0	-14.03	253.51	3.09	-10.94
CSCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710952	0	30	0.0	-11.03	285.77	3.91	-7.12
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC=CCl	REAL250004710953	0	24	0.0	-9.81	249.24	3.09	-6.72
N#CC1(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CC1	REAL250004710954	0	28	0.0	-16.02	268.50	3.63	-12.39
CN1N=CC=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710955	0	30	0.0	-12.28	274.13	2.65	-9.63
COCC#CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710956	0	29	0.0	-12.73	280.79	2.45	-10.28
O=C1N=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)N[N-]1	REAL250004710957	0	26	-1.0	-60.74	260.16	-2.41	-63.15
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004710958	0	26	0.0	-11.50	264.23	2.08	-9.42
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC1	REAL250004710959	0	27	0.0	-9.18	251.21	3.48	-5.70
CCCCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710960	0	38	0.0	-8.95	327.03	5.80	-3.15
CN1C=NN=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710961	0	29	0.0	-17.84	270.49	4.14	-13.70
CC(=O)CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710962	0	31	0.0	-15.84	285.74	3.37	-12.47
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1C=CN=C1	REAL250004710963	0	30	0.0	-12.78	281.41	4.51	-8.27
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCC1	REAL250004710964	0	33	0.0	-8.58	280.41	4.74	-3.84
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC(F)F	REAL250004710965	0	23	0.0	-13.40	228.51	2.27	-11.13
C=C(CC)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710966	0	30	0.0	-8.43	272.04	3.99	-4.44
CN1C=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)N=N1	REAL250004710967	0	29	0.0	-17.81	276.26	1.44	-16.37
C=CCCC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710968	0	32	0.0	-15.42	297.81	4.20	-11.22
CC(C)(O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710969	0	30	0.0	-10.63	262.85	0.93	-9.70
C=CCCC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710970	0	32	0.0	-15.42	297.81	4.20	-11.22
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCOCC1	REAL250004710971	0	34	0.0	-10.00	288.52	2.68	-7.32
CC#CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710972	0	28	0.0	-10.20	268.64	4.15	-6.05
CC(C)(O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710973	0	33	0.0	-9.56	289.43	0.70	-8.86
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCOC1	REAL250004710974	0	31	0.0	-11.10	270.33	2.00	-9.10
CCC=CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710975	0	33	0.0	-8.79	296.61	4.87	-3.92
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCOCC1CC1	REAL250004710976	0	34	0.0	-11.22	304.79	3.81	-7.41
CCC(=O)CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710977	0	34	0.0	-15.75	306.05	4.20	-11.55
COC(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710978	0	30	0.0	-9.93	270.42	2.57	-7.36
CC1=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C=NO1	REAL250004710979	0	29	0.0	-14.17	275.13	3.33	-10.84
CC(C)(O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710980	0	33	0.0	-9.56	289.43	0.70	-8.86
CCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710981	0	32	0.0	-8.95	284.04	4.24	-4.71
CC(O)CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710982	0	33	0.0	-11.25	294.34	0.95	-10.30
N#CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710983	0	27	0.0	-16.18	261.89	3.19	-12.99
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCC1	REAL250004710984	0	33	0.0	-8.58	280.41	4.74	-3.84
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1CCCO1	REAL250004710985	0	34	0.0	-10.50	297.45	3.01	-7.49
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1CCCO1	REAL250004710986	0	34	0.0	-10.50	297.45	3.01	-7.49
CC(C)(C)CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710987	0	38	0.0	-8.80	317.77	5.15	-3.65
COC(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)OC	REAL250004710988	0	31	0.0	-12.63	273.54	1.83	-10.80
COCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710989	0	30	0.0	-10.95	274.71	1.75	-9.20
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCC1	REAL250004710990	0	33	0.0	-8.58	280.41	4.74	-3.84
COCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710991	0	27	0.0	-11.23	251.26	1.25	-9.98
C=CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710992	0	27	0.0	-8.90	253.84	3.24	-5.66
CC(C)(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710993	0	35	0.0	-8.61	296.27	4.34	-4.27
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1CC1	REAL250004710994	0	30	0.0	-8.95	272.64	4.24	-4.71
CN1N=CC=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710995	0	30	0.0	-12.28	274.13	2.65	-9.63
CC(C)C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710996	0	31	0.0	-15.11	284.34	3.49	-11.62
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1CC1	REAL250004710997	0	30	0.0	-8.95	272.64	4.24	-4.71
C=C(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710998	0	30	0.0	-8.80	275.45	3.90	-4.90
CC(C)(C)CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004710999	0	38	0.0	-8.80	317.77	5.15	-3.65
CC(C#N)OCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711000	0	31	0.0	-15.97	292.71	2.67	-13.30
O=C(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)C(F)F	REAL250004711001	0	25	0.0	-15.86	255.22	2.29	-13.57
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1C1CCOC1	REAL250004711002	0	28	0.0	-11.19	250.42	1.20	-9.99
CN1C=CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=N1	REAL250004711003	0	30	0.0	-14.80	282.32	2.65	-12.15
CC1(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CCC1	REAL250004711004	0	33	0.0	-8.37	275.17	4.46	-3.91
C=CCCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711005	0	36	0.0	-9.30	318.35	5.58	-3.72
O=C(CC1CC1)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711006	0	32	0.0	-15.92	294.45	4.42	-11.50
CC(C)CC(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711007	0	38	0.0	-8.52	312.34	5.12	-3.40
O=C(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)C1CCC1	REAL250004711008	0	32	0.0	-15.07	290.32	4.17	-10.90
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CN1C=CC=N1	REAL250004711009	0	27	0.0	-13.86	260.60	2.78	-11.08
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC(F)(F)F	REAL250004711010	0	26	0.0	-9.27	259.17	3.06	-6.21
CCOCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711011	0	30	0.0	-11.18	273.12	2.22	-8.96
CC1CCC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)O1	REAL250004711012	0	34	0.0	-11.67	296.06	3.22	-8.45
C#CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711013	0	25	0.0	-9.76	246.81	3.20	-6.56
COCC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711014	0	29	0.0	-18.86	276.22	2.23	-16.63
CC(O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711015	0	27	0.0	-11.42	250.02	-0.25	-11.67
CC1=NOC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=N1	REAL250004711016	0	28	0.0	-13.90	271.01	0.56	-13.34
CC1=NN=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)O1	REAL250004711017	0	28	0.0	-16.03	271.55	-2.12	-18.15
CC1(C(=O)CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CC1	REAL250004711018	0	32	0.0	-14.68	292.02	4.03	-10.65
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004711019	0	27	0.0	-12.11	259.30	1.43	-10.68
CN1N=NC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=N1	REAL250004711020	0	28	0.0	-15.44	271.05	0.71	-14.73
COC(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711021	0	30	0.0	-9.93	270.42	2.57	-7.36
CC(C)(C)C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711022	0	34	0.0	-14.65	300.55	3.87	-10.78
COCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711023	0	33	0.0	-10.06	296.21	2.53	-7.53
CC(C)(C#N)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711024	0	33	0.0	-13.90	295.56	3.96	-9.94
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCCF	REAL250004711025	0	29	0.0	-10.04	269.13	3.60	-6.44
N#CC[C@@H](O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711026	0	28	0.0	-19.09	269.80	0.41	-18.68
CCOCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711027	0	27	0.0	-10.00	249.36	0.57	-9.43
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004711028	0	25	0.0	-12.15	258.20	1.58	-10.57
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004711029	0	25	0.0	-14.53	258.09	1.31	-13.22
C=C(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711030	0	30	0.0	-8.80	275.45	3.90	-4.90
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCCCF	REAL250004711031	0	32	0.0	-10.88	290.63	4.38	-6.50
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004711032	0	27	0.0	-13.93	259.36	1.34	-12.59
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NNN=C1	REAL250004711033	0	26	0.0	-13.03	253.25	0.04	-12.99
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CNN=N1	REAL250004711033	1	26	0.0	-16.85	253.36	0.11	-16.74
CCOC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711034	0	29	0.0	-14.07	275.81	3.10	-10.97
O=C1CCCN1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711035	0	31	0.0	-16.10	280.05	2.81	-13.29
O=C1CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CN1	REAL250004711036	0	31	0.0	-14.16	277.51	0.36	-13.80
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004711037	0	25	0.0	-12.73	257.16	0.88	-11.85
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004711038	0	29	0.0	-11.84	275.92	3.09	-8.75
CC(O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711039	0	30	0.0	-9.81	272.84	0.18	-9.63
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1CCOC1	REAL250004711040	0	34	0.0	-10.28	296.14	2.73	-7.55
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004711041	0	27	0.0	-9.29	269.54	3.87	-5.42
C=CCCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711042	0	33	0.0	-9.09	296.85	4.80	-4.29
C[N@@H+]1CCCC1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711043	0	36	1.0	-40.43	291.40	4.10	-36.33
C[N@H+]1CCCC1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711043	1	36	1.0	-34.33	291.73	4.64	-29.69
CN1CCCC1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711043	1	35	0.0	-9.14	287.18	3.07	-6.07
C[N@@H+]1CCCC1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711044	0	36	1.0	-40.43	291.40	4.10	-36.33
C[N@H+]1CCCC1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711044	1	36	1.0	-34.33	291.73	4.64	-29.69
CN1CCCC1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711044	1	35	0.0	-9.14	287.18	3.07	-6.07
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1=CON=C1	REAL250004711045	0	29	0.0	-11.84	275.92	3.09	-8.75
CSCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711046	0	24	0.0	-9.36	239.57	2.29	-7.07
CC1=NON=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711047	0	28	0.0	-14.74	266.12	1.46	-13.28
CC1=NC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=CO1	REAL250004711048	0	29	0.0	-14.26	276.85	0.29	-13.97
CC1=NN=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)N1	REAL250004711049	0	29	0.0	-17.28	275.45	2.28	-15.00
CC1=NC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=NN1	REAL250004711049	1	29	0.0	-15.45	276.05	1.89	-13.56
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1=NNN=C1	REAL250004711050	0	29	0.0	-11.54	274.74	0.76	-10.78
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1=CNN=N1	REAL250004711050	1	29	0.0	-14.93	274.83	0.84	-14.09
C#CCOCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711051	0	26	0.0	-11.99	255.15	1.11	-10.88
CC1=NOC=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711052	0	29	0.0	-12.44	270.10	2.91	-9.53
C=CCOCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711053	0	31	0.0	-11.45	286.02	2.80	-8.65
O=C1CCC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)O1	REAL250004711054	0	30	0.0	-18.15	276.17	3.68	-14.47
CN1C=CN=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711055	0	30	0.0	-13.90	274.55	3.27	-10.63
CCOC1CC(N2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004711056	0	34	0.0	-11.40	295.72	3.05	-8.35
CN1N=CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=N1	REAL250004711057	0	29	0.0	-14.29	276.31	1.14	-13.15
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CSN=N1	REAL250004711058	0	25	0.0	-14.53	258.09	1.31	-13.22
COC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711059	0	26	0.0	-14.37	253.94	2.19	-12.18
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1=CNN=C1	REAL250004711060	0	30	0.0	-12.52	280.79	2.17	-10.35
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004711061	0	27	0.0	-13.93	259.36	1.34	-12.59
CC(C)=CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711062	0	30	0.0	-9.21	271.72	3.92	-5.29
C#CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711063	0	28	0.0	-11.14	268.32	3.98	-7.16
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCOC1CCC1	REAL250004711064	0	34	0.0	-11.07	300.28	3.61	-7.46
CCCC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711065	0	31	0.0	-15.50	284.99	3.64	-11.86
CN1N=NC=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711066	0	29	0.0	-14.54	269.24	1.42	-13.12
CN(C)C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711067	0	30	0.0	-17.67	276.52	1.62	-16.05
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004711068	0	26	0.0	-14.02	254.43	2.25	-11.77
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1COC1CCC1	REAL250004711069	0	31	0.0	-9.78	276.49	2.00	-7.78
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1COC1CCCC1	REAL250004711070	0	34	0.0	-9.72	288.59	2.56	-7.16
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1C=NC=N1	REAL250004711071	0	29	0.0	-13.34	276.69	4.34	-9.00
CC1=NOC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=C1	REAL250004711072	0	29	0.0	-13.08	276.37	3.12	-9.96
CN1N=CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=N1	REAL250004711073	0	29	0.0	-14.29	276.31	1.14	-13.15
CC(C)CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711074	0	35	0.0	-8.88	301.61	4.74	-4.14
CC(O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711075	0	27	0.0	-11.42	250.02	-0.25	-11.67
CCC(O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711076	0	30	0.0	-10.93	269.78	1.12	-9.81
CCCC(O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711077	0	33	0.0	-10.80	291.28	1.89	-8.91
CC(C)C(O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711078	0	33	0.0	-10.36	283.98	1.83	-8.53
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1(O)CCC1	REAL250004711079	0	31	0.0	-10.07	271.92	1.01	-9.06
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1C=CC=N1	REAL250004711080	0	30	0.0	-11.83	281.93	2.92	-8.91
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1(O)CCC1	REAL250004711081	0	34	0.0	-10.58	297.07	1.56	-9.02
CCC(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)OC	REAL250004711082	0	33	0.0	-10.31	288.52	2.66	-7.65
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004711083	0	31	0.0	-10.44	278.79	0.57	-9.87
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CCCC1	REAL250004711084	0	31	0.0	-8.81	276.02	4.67	-4.14
CS(=O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711085	0	28	0.0	-19.23	273.79	0.48	-18.75
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NSN=C1	REAL250004711086	0	25	0.0	-12.73	257.16	0.88	-11.85
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CN=NS1	REAL250004711087	0	25	0.0	-12.15	258.20	1.58	-10.57
C[N@@H+]1CCC[C@@H]1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711088	0	36	1.0	-40.45	291.73	4.08	-36.37
C[N@H+]1CCC[C@@H]1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711088	1	36	1.0	-34.08	287.50	5.23	-28.85
CN1CCC[C@@H]1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711088	1	35	0.0	-9.11	287.40	3.18	-5.93
CC(C)(O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711089	0	33	0.0	-9.56	289.43	0.70	-8.86
O=C1CC[C@@H](CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)N1	REAL250004711090	0	31	0.0	-17.01	277.10	1.33	-15.68
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCC1	REAL250004711091	0	30	0.0	-8.85	267.59	4.00	-4.85
C=CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711092	0	27	0.0	-8.90	253.84	3.24	-5.66
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCOCCO	REAL250004711093	0	31	0.0	-13.77	284.49	-0.81	-14.58
C=C(Cl)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711094	0	24	0.0	-9.76	245.95	3.10	-6.66
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CN=CS1	REAL250004711095	0	26	0.0	-11.34	264.21	2.17	-9.17
CCC(CC)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711096	0	35	0.0	-8.43	291.70	4.45	-3.98
CCC(C)(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711097	0	38	0.0	-8.55	310.48	4.84	-3.71
CC(=O)OCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711098	0	29	0.0	-13.86	274.58	3.08	-10.78
CC(C)C(O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711099	0	33	0.0	-10.36	283.98	1.83	-8.53
N#CCC1(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CC1	REAL250004711100	0	31	0.0	-15.36	280.24	4.81	-10.55
CC(C)(CO)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711101	0	33	0.0	-10.64	275.82	1.01	-9.63
CN1C=NC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=C1	REAL250004711102	0	30	0.0	-14.58	281.51	4.22	-10.36
CC1=NC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=CN1	REAL250004711103	0	30	0.0	-14.28	280.79	2.37	-11.91
CC1=NC=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)N1	REAL250004711103	1	30	0.0	-13.23	280.80	2.34	-10.89
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004711104	0	26	0.0	-11.80	264.25	2.75	-9.05
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCC1CCC1	REAL250004711105	0	36	0.0	-9.01	310.77	5.54	-3.47
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=NS1	REAL250004711106	0	26	0.0	-11.80	264.25	2.75	-9.05
CC(O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711107	0	30	0.0	-9.81	272.84	0.18	-9.63
N#CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711108	0	27	0.0	-16.18	261.89	3.19	-12.99
CC1(C)CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004711109	0	36	0.0	-8.74	307.84	5.09	-3.65
C#CCOCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711110	0	29	0.0	-13.50	278.90	2.76	-10.74
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NNC=N1	REAL250004711111	0	26	0.0	-15.75	254.06	2.04	-13.71
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NN=CN1	REAL250004711111	1	26	0.0	-18.17	253.46	2.43	-15.74
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC=CC1	REAL250004711112	0	31	0.0	-8.94	272.71	4.60	-4.34
CC1(C)CC(N2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CO1	REAL250004711113	0	34	0.0	-10.67	284.44	3.98	-6.69
CC(C)=CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711114	0	33	0.0	-8.83	293.24	4.68	-4.15
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1CCC1	REAL250004711115	0	33	0.0	-8.92	289.22	4.76	-4.16
CC1(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)COC1	REAL250004711116	0	31	0.0	-9.94	269.77	2.26	-7.68
CC1=CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=NO1	REAL250004711117	0	29	0.0	-13.80	276.37	3.08	-10.72
CC1=NC=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)O1	REAL250004711118	0	29	0.0	-13.90	276.86	0.52	-13.38
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC2CC2C1	REAL250004711119	0	34	0.0	-8.79	290.40	5.48	-3.31
CC(Cl)=CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711120	0	27	0.0	-9.41	267.21	3.75	-5.66
CC(=O)C(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711121	0	34	0.0	-15.10	303.32	3.83	-11.27
CC1=CN=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)O1	REAL250004711122	0	29	0.0	-14.01	276.86	0.49	-13.52
CCN(C#N)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711123	0	32	0.0	-12.19	296.43	6.22	-5.97
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NN=CS1	REAL250004711124	0	25	0.0	-14.47	258.67	1.02	-13.45
CCCOCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711125	0	30	0.0	-9.90	270.86	1.37	-8.53
CC(C)SCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711126	0	30	0.0	-9.11	278.14	3.74	-5.37
CC1OCCC1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711127	0	34	0.0	-9.64	285.55	2.46	-7.18
COC1CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004711128	0	34	0.0	-10.93	300.63	2.97	-7.96
CCCOCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711129	0	30	0.0	-9.90	270.86	1.37	-8.53
C=CCOCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711130	0	28	0.0	-10.23	262.27	1.16	-9.07
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC[NH+]1CCCC1	REAL250004711131	0	36	1.0	-40.06	303.46	4.40	-35.66
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1CCCC1	REAL250004711131	1	35	0.0	-9.03	298.89	1.74	-7.29
CC(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)C(C)(C)C	REAL250004711132	0	38	0.0	-8.18	304.01	4.62	-3.56
CC(C)COCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711133	0	33	0.0	-9.75	291.15	2.07	-7.68
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCC1CC1	REAL250004711134	0	33	0.0	-9.17	294.14	5.02	-4.15
CC(CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)C(C)(C)C	REAL250004711135	0	38	0.0	-8.18	304.01	4.62	-3.56
CC1=NOC=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711136	0	29	0.0	-12.44	270.10	2.91	-9.53
C=CC=CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711137	0	31	0.0	-9.14	289.09	4.66	-4.48
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1C=NN=N1	REAL250004711138	0	28	0.0	-16.12	270.46	2.10	-14.02
CN(C)C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711139	0	30	0.0	-17.67	276.52	1.62	-16.05
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NOCC1	REAL250004711140	0	28	0.0	-17.08	264.18	1.76	-15.32
CC1=CON=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711141	0	29	0.0	-13.16	272.47	3.03	-10.13
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCC1	REAL250004711142	0	30	0.0	-8.85	267.59	4.00	-4.85
O=C(OCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O)C1CC1	REAL250004711143	0	30	0.0	-12.73	278.51	3.78	-8.95
CC1=CNN=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711144	0	30	0.0	-13.16	275.70	2.07	-11.09
CC1=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)NN=C1	REAL250004711144	1	30	0.0	-11.79	272.31	1.91	-9.88
CC(C#N)=CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711145	0	28	0.0	-13.20	271.48	3.63	-9.57
CC1=NOC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004711146	0	31	0.0	-16.77	283.77	2.83	-13.94
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCOC1CC1	REAL250004711147	0	31	0.0	-11.72	283.36	3.09	-8.63
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1C1CC2(CCC2)C1	REAL250004711148	0	34	0.0	-8.71	289.27	4.96	-3.75
CC[C@@H]1C[C@H]1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711149	0	33	0.0	-8.93	293.98	4.93	-4.00
CC(F)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711150	0	29	0.0	-10.40	268.39	3.53	-6.87
CC(=O)OCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711151	0	26	0.0	-13.86	248.29	2.42	-11.44
CC(=O)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711152	0	28	0.0	-11.58	264.12	2.57	-9.01
CC1CC1C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711153	0	32	0.0	-15.05	295.69	4.33	-10.72
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1C1COC1	REAL250004711154	0	25	0.0	-10.03	231.08	0.24	-9.79
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1C1CCC1	REAL250004711155	0	27	0.0	-9.07	240.35	3.11	-5.96
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CSC=N1	REAL250004711156	0	26	0.0	-11.42	264.05	1.94	-9.48
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CSC=C1	REAL250004711157	0	27	0.0	-9.29	269.54	3.87	-5.42
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1C(F)CO	REAL250004711158	0	24	0.0	-12.87	229.73	-0.08	-12.95
C=C(C)CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711159	0	33	0.0	-9.39	296.70	4.67	-4.72
CC1=CON=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711160	0	29	0.0	-13.16	272.47	3.03	-10.13
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCOC(F)F	REAL250004711161	0	27	0.0	-11.93	262.73	1.71	-10.22
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCOC1CC1	REAL250004711162	0	31	0.0	-11.72	283.36	3.09	-8.63
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NON=C1	REAL250004711163	0	25	0.0	-16.44	251.08	0.96	-15.48
COCC(C)=CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711164	0	34	0.0	-11.14	303.33	3.17	-7.97
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC[N+](=O)[O-]	REAL250004711165	0	25	0.0	-10.95	248.64	2.32	-8.63
CN1C=CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=N1	REAL250004711166	0	30	0.0	-14.80	282.32	2.65	-12.15
C=C(Cl)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711167	0	24	0.0	-9.76	245.95	3.10	-6.66
CCC(C)CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711168	0	35	0.0	-8.71	298.33	4.61	-4.10
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC12CC2	REAL250004711169	0	31	0.0	-9.22	283.70	4.97	-4.25
C=C(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711170	0	27	0.0	-8.65	253.49	3.16	-5.49
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC#CC1CC1	REAL250004711171	0	29	0.0	-11.70	279.09	4.97	-6.73
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1=N[N-]N=N1	REAL250004711172	0	27	-1.0	-43.59	266.00	0.28	-43.31
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1=NN=N[N-]1	REAL250004711172	1	27	-1.0	-43.59	266.06	0.30	-43.29
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=NC=C1	REAL250004711173	0	29	0.0	-11.04	274.32	3.17	-7.87
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC(O)CF	REAL250004711174	0	27	0.0	-13.78	255.61	0.45	-13.33
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCO1	REAL250004711175	0	31	0.0	-11.24	274.29	2.96	-8.28
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004711176	0	27	0.0	-12.11	259.30	1.43	-10.68
CCC(=O)C(C)=CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711177	0	32	0.0	-11.12	276.59	4.07	-7.05
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1COCC(F)F	REAL250004711178	0	27	0.0	-13.35	262.56	0.89	-12.46
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1(Cl)CC1	REAL250004711179	0	27	0.0	-11.06	264.23	3.97	-7.09
C[C@@H]1CCC[C@H]1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711180	0	36	0.0	-8.36	299.53	5.38	-2.98
C=CCOCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711181	0	31	0.0	-11.45	286.02	2.80	-8.65
CC(=O)CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711182	0	34	0.0	-13.00	307.24	4.15	-8.85
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCCCC1CC1	REAL250004711183	0	36	0.0	-9.08	315.64	5.80	-3.28
CC1(CCN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CC1	REAL250004711184	0	33	0.0	-8.79	288.99	4.59	-4.20
C#CCNC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711185	0	29	0.0	-16.70	285.36	1.02	-15.68
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC(F)C1	REAL250004711186	0	30	0.0	-11.30	273.99	4.09	-7.21
C#CCNC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711187	0	29	0.0	-16.70	285.36	1.02	-15.68
CN1C=NC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=C1	REAL250004711188	0	30	0.0	-14.58	281.51	4.22	-10.36
CC1=NC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=NO1	REAL250004711189	0	28	0.0	-14.38	271.02	0.47	-13.91
NC1=NN=C(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)O1	REAL250004711190	0	27	0.0	-16.23	264.86	-4.74	-20.97
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1C=CCC1	REAL250004711191	0	31	0.0	-9.42	271.66	4.38	-5.04
C=CCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711192	0	30	0.0	-9.36	275.35	4.02	-5.34
C[C@@H]1CCO[C@@H]1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711193	0	34	0.0	-10.82	288.86	3.17	-7.65
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCOC1CCC1	REAL250004711194	0	34	0.0	-11.07	300.28	3.61	-7.46
COCCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711195	0	30	0.0	-10.95	274.71	1.75	-9.20
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1CCOC1	REAL250004711196	0	34	0.0	-10.28	296.14	2.73	-7.55
CC(=O)C(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711197	0	27	0.0	-12.25	265.61	1.93	-10.32
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC1(F)F	REAL250004711198	0	27	0.0	-10.42	264.22	3.65	-6.77
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1C=CCCC1	REAL250004711199	0	34	0.0	-9.43	288.47	4.97	-4.46
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CSN=C1	REAL250004711200	0	26	0.0	-11.02	263.95	2.58	-8.44
CC1CC(C)(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004711201	0	36	0.0	-8.33	297.43	5.12	-3.21
CCC=CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711202	0	30	0.0	-9.15	275.12	4.11	-5.04
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC2(CC2)C1	REAL250004711203	0	34	0.0	-9.01	299.76	5.37	-3.64
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCN1C=CN=N1	REAL250004711204	0	29	0.0	-14.59	275.74	1.68	-12.91
CC=CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711205	0	30	0.0	-8.87	275.54	4.10	-4.77
CN1C=NN=C1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711206	0	29	0.0	-17.84	270.49	4.14	-13.70
CC=C(C)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711207	0	30	0.0	-8.68	269.19	3.99	-4.69
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCCOC1	REAL250004711208	0	34	0.0	-10.68	288.21	2.72	-7.96
N#CSCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711209	0	25	0.0	-12.12	263.96	2.79	-9.33
CC1(CCCN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CC1	REAL250004711210	0	36	0.0	-9.06	310.49	5.38	-3.68
CC1(C)CC1CCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711211	0	36	0.0	-8.95	312.67	5.39	-3.56
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC#CCO	REAL250004711212	0	26	0.0	-14.93	258.54	0.05	-14.88
CC1=NNC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=C1	REAL250004711213	0	30	0.0	-12.27	281.27	1.89	-10.38
CC1=CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)=NN1	REAL250004711213	1	30	0.0	-13.61	281.28	1.90	-11.71
C=C(CO)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711214	0	28	0.0	-10.57	259.92	0.07	-10.50
CC1CCC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004711215	0	36	0.0	-8.47	300.17	5.37	-3.10
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC1	REAL250004711216	0	27	0.0	-9.18	251.21	3.48	-5.70
N#CC1(CCN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CC1	REAL250004711217	0	31	0.0	-13.34	290.81	4.26	-9.08
CCCCC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711218	0	34	0.0	-15.62	306.49	4.42	-11.20
C=CCSCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711219	0	28	0.0	-9.51	273.85	3.74	-5.77
CCCOCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711220	0	33	0.0	-11.08	294.62	3.02	-8.06
C=CC1(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)CCC1	REAL250004711221	0	34	0.0	-8.37	289.04	4.92	-3.45
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004711222	0	28	0.0	-13.15	269.23	2.92	-10.23
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1=NC=CS1	REAL250004711223	0	26	0.0	-11.50	264.23	2.08	-9.42
CCCC(O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004711224	0	33	0.0	-10.80	291.28	1.89	-8.91
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC1	REAL250004711225	0	27	0.0	-9.18	251.21	3.48	-5.70
C=C1CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004711226	0	31	0.0	-9.28	281.22	4.51	-4.77
O=C1C2=CC=CC=C2S(=O)(=O)N1CCSC1CCC1	REAL250004711227	0	34	0.0	-11.49	306.44	5.32	-6.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC2CCC2)C=C1	REAL250004711228	0	35	-1.0	-52.07	317.97	4.23	-47.84
O=C1C2=CC=CC=C2S(=O)(=O)N1CCSCC1CC1	REAL250004711229	0	34	0.0	-11.44	310.90	5.52	-5.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC2CC2)C=C1	REAL250004711230	0	35	-1.0	-51.44	322.42	4.42	-47.02
CN1C(=O)CC2=CC(Br)=CC=C2S1(=O)=O	REAL250004711231	0	23	0.0	-10.23	226.82	2.33	-7.90
CN1C(=O)CC2=CC(Br)=CC=C2S1(=O)=O	REAL250004711232	0	23	0.0	-10.23	226.82	2.33	-7.90
N#CCCSCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004711233	0	31	0.0	-15.64	300.16	4.46	-11.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCCC#N)C=C1	REAL250004711234	0	32	-1.0	-51.02	311.68	3.38	-47.64
CNC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711235	0	32	0.0	-21.00	277.14	0.69	-20.31
CCNC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711236	0	35	0.0	-20.47	298.62	1.53	-18.94
CC(C)OCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711237	0	38	0.0	-14.02	310.35	4.74	-9.28
CN1C(=O)N(CCCO)S(=O)(=O)C2=CC=CC=C21	REAL250004711238	0	32	0.0	-15.50	271.58	0.36	-15.14
C=C(C)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711239	0	32	0.0	-12.10	268.77	4.14	-7.96
CCOCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711240	0	35	0.0	-14.33	290.08	3.99	-10.34
CCOC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711241	0	34	0.0	-17.44	294.84	4.10	-13.34
CN1C(=O)N(CC(N)=O)S(=O)(=O)C2=CC=CC=C21	REAL250004711242	0	29	0.0	-20.66	255.20	-0.79	-21.45
CN1C(=O)N(CC#N)S(=O)(=O)C2=CC=CC=C21	REAL250004711243	0	26	0.0	-16.73	238.01	2.69	-14.04
CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711244	0	31	0.0	-12.66	260.16	3.70	-8.96
COC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711245	0	31	0.0	-17.61	272.98	3.18	-14.43
C=CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711246	0	29	0.0	-12.87	251.47	3.49	-9.38
CC(C)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711247	0	34	0.0	-12.24	273.30	4.02	-8.22
CN1C(=O)N(CCCC#N)S(=O)(=O)C2=CC=CC=C21	REAL250004711248	0	32	0.0	-18.22	281.02	4.22	-14.00
CN(C)C(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711249	0	35	0.0	-21.17	294.90	2.59	-18.58
C=C(Cl)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711250	0	29	0.0	-13.12	264.93	3.92	-9.20
CC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711251	0	30	0.0	-19.09	262.22	3.05	-16.04
CN1C(=O)N(CC2=CC=NO2)S(=O)(=O)C2=CC=CC=C21	REAL250004711252	0	31	0.0	-15.72	273.54	3.53	-12.19
CC(C)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711253	0	37	0.0	-12.51	299.22	4.98	-7.53
CN1C(=O)N(CC2CCCO2)S(=O)(=O)C2=CC=CC=C21	REAL250004711254	0	36	0.0	-15.12	291.20	4.31	-10.81
CCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711255	0	34	0.0	-12.61	281.66	4.48	-8.13
CN1C(=O)N(CC=CCl)S(=O)(=O)C2=CC=CC=C21	REAL250004711256	0	29	0.0	-12.97	268.35	4.09	-8.88
CN1C(=O)N(CC2=NOC=C2)S(=O)(=O)C2=CC=CC=C21	REAL250004711257	0	31	0.0	-17.44	273.56	3.28	-14.16
COCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711258	0	32	0.0	-14.40	268.22	3.04	-11.36
CN1C(=O)N(CC2CCCO2)S(=O)(=O)C2=CC=CC=C21	REAL250004711259	0	36	0.0	-15.12	291.20	4.31	-10.81
COCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711260	0	32	0.0	-14.40	268.22	3.04	-11.36
CC(C)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711261	0	37	0.0	-12.51	299.22	4.98	-7.53
CCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711262	0	34	0.0	-12.61	281.66	4.48	-8.13
CCCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711263	0	40	0.0	-12.53	324.66	6.04	-6.49
CN1C(=O)N(CC2CCCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711264	0	38	0.0	-12.03	296.03	5.83	-6.20
CCCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711265	0	40	0.0	-12.53	324.66	6.04	-6.49
CCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711266	0	37	0.0	-12.53	303.16	5.26	-7.27
CCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711267	0	34	0.0	-12.61	281.66	4.48	-8.13
CC(C)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711268	0	34	0.0	-12.24	273.30	4.02	-8.22
CCOCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711269	0	35	0.0	-14.33	290.08	3.99	-10.34
CN1C(=O)N(C2C=CCCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711270	0	36	0.0	-12.80	288.04	5.22	-7.58
CN1C(=O)N(CC#N)S(=O)(=O)C2=CC=CC=C21	REAL250004711271	0	26	0.0	-16.73	238.01	2.69	-14.04
CCC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711272	0	33	0.0	-18.89	282.53	3.86	-15.03
CN1C(=O)N(C[Si](C)(C)C)S(=O)(=O)C2=CC=CC=C21	REAL250004711273	0	37	0.0	-12.56	300.14	7.23	-5.33
CN1C(=O)N(CC2=CC=NO2)S(=O)(=O)C2=CC=CC=C21	REAL250004711274	0	31	0.0	-15.72	273.54	3.53	-12.19
CN1C(=O)N(CC(=O)C2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711275	0	34	0.0	-18.61	293.33	4.64	-13.97
C=CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711276	0	29	0.0	-12.87	251.47	3.49	-9.38
CC(C)C(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711277	0	36	0.0	-18.33	303.43	4.47	-13.86
CN1C(=O)N(CCCO)S(=O)(=O)C2=CC=CC=C21	REAL250004711278	0	32	0.0	-15.50	271.58	0.36	-15.14
CN1C(=O)N(CC2(C)COC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711279	0	36	0.0	-12.52	284.97	3.30	-9.22
CN1C(=O)N(CC2CCOC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711280	0	36	0.0	-13.65	288.31	3.26	-10.39
CC#CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711281	0	30	0.0	-15.45	266.26	4.41	-11.04
C=CCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711282	0	35	0.0	-12.76	294.47	5.04	-7.72
CCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711283	0	37	0.0	-12.53	303.16	5.26	-7.27
C=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711284	0	32	0.0	-12.61	272.97	4.26	-8.35
CN1C(=O)N(CCO)S(=O)(=O)C2=CC=CC=C21	REAL250004711285	0	29	0.0	-15.10	245.98	0.74	-14.36
COC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711286	0	31	0.0	-17.61	272.98	3.18	-14.43
CCOC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711287	0	34	0.0	-17.44	294.84	4.10	-13.34
CN1C(=O)N(CC2CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711288	0	35	0.0	-12.39	284.43	5.07	-7.32
CCOCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711289	0	38	0.0	-14.35	315.69	3.74	-10.61
CN1C(=O)N(CCF)S(=O)(=O)C2=CC=CC=C21	REAL250004711290	0	28	0.0	-12.27	245.25	3.08	-9.19
C=C(C)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711291	0	32	0.0	-12.10	268.77	4.14	-7.96
CN1C(=O)N(CCCF)S(=O)(=O)C2=CC=CC=C21	REAL250004711292	0	31	0.0	-14.07	266.75	3.84	-10.23
CN1C(=O)N(CC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711293	0	32	0.0	-12.81	270.34	4.49	-8.32
C#CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711294	0	30	0.0	-13.35	265.94	4.22	-9.13
CN1C(=O)N(CC=CC#N)S(=O)(=O)C2=CC=CC=C21	REAL250004711295	0	30	0.0	-16.15	272.61	4.09	-12.06
CN1C(=O)N(CC=CCl)S(=O)(=O)C2=CC=CC=C21	REAL250004711296	0	29	0.0	-12.97	268.35	4.09	-8.88
CN1C(=O)N(CC2(C#N)CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711297	0	33	0.0	-18.32	282.77	5.18	-13.14
COCC#CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711298	0	34	0.0	-16.71	299.90	3.48	-13.23
CN1C(=O)N(CC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711299	0	32	0.0	-12.81	270.34	4.49	-8.32
C=C(CC)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711300	0	35	0.0	-11.98	290.30	4.91	-7.07
CC#CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711301	0	33	0.0	-13.84	287.77	5.18	-8.66
CN1C(=O)N(CCC(C)(C)O)S(=O)(=O)C2=CC=CC=C21	REAL250004711302	0	38	0.0	-13.19	308.54	1.68	-11.51
CN1C(=O)N(CC2CCOC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711303	0	36	0.0	-13.65	288.31	3.26	-10.39
CN1C(=O)N(CCF)S(=O)(=O)C2=CC=CC=C21	REAL250004711304	0	28	0.0	-12.27	245.25	3.08	-9.19
CCC=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711305	0	38	0.0	-12.54	315.74	5.89	-6.65
COC(C)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711306	0	35	0.0	-13.76	289.27	3.59	-10.17
CN1C(=O)N(CCC(C)(C)O)S(=O)(=O)C2=CC=CC=C21	REAL250004711307	0	38	0.0	-13.19	308.54	1.68	-11.51
CCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711308	0	37	0.0	-12.53	303.16	5.26	-7.27
CN1C(=O)N(CCCC#N)S(=O)(=O)C2=CC=CC=C21	REAL250004711309	0	32	0.0	-18.22	281.02	4.22	-14.00
COCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711310	0	35	0.0	-14.37	293.83	2.77	-11.60
CN1C(=O)N(CC2CCCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711311	0	38	0.0	-12.03	296.03	5.83	-6.20
COCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711312	0	32	0.0	-14.40	268.22	3.04	-11.36
C=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711313	0	32	0.0	-12.61	272.97	4.26	-8.35
CN1C(=O)N(CCC(C)(C)C)S(=O)(=O)C2=CC=CC=C21	REAL250004711314	0	40	0.0	-12.30	315.39	5.37	-6.93
CN1C(=O)N(CCC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711315	0	35	0.0	-12.59	291.77	5.26	-7.33
CC(C)C(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711316	0	36	0.0	-18.33	303.43	4.47	-13.86
C=C(C)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711317	0	35	0.0	-12.45	294.58	4.93	-7.52
CCOCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711318	0	35	0.0	-14.33	290.08	3.99	-10.34
C#CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711319	0	30	0.0	-13.35	265.94	4.22	-9.13
COCC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711320	0	34	0.0	-21.89	295.25	3.22	-18.67
COCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711321	0	38	0.0	-13.47	315.33	3.55	-9.92
CN1C(=O)N(CCCCF)S(=O)(=O)C2=CC=CC=C21	REAL250004711322	0	34	0.0	-13.10	288.25	4.62	-8.48
CCOCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711323	0	32	0.0	-13.82	268.41	1.50	-12.32
C=C(C)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711324	0	35	0.0	-12.45	294.58	4.93	-7.52
CCOC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711325	0	34	0.0	-17.44	294.84	4.10	-13.34
CC(O)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711326	0	35	0.0	-13.29	291.97	1.19	-12.10
C=CCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711327	0	38	0.0	-12.62	315.97	5.82	-6.80
CSCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711328	0	29	0.0	-12.90	260.37	3.37	-9.53
C=CCOCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711329	0	36	0.0	-14.58	302.98	4.57	-10.01
COC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711330	0	31	0.0	-17.61	272.98	3.18	-14.43
CC(C)=CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711331	0	35	0.0	-13.08	289.39	4.86	-8.22
C#CCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711332	0	33	0.0	-14.43	287.44	5.00	-9.43
CCCC(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711333	0	36	0.0	-18.64	304.03	4.63	-14.01
CN(C)C(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711334	0	35	0.0	-21.17	294.90	2.59	-18.58
CN1C(=O)N(CC2=NOC=C2)S(=O)(=O)C2=CC=CC=C21	REAL250004711335	0	31	0.0	-17.44	273.56	3.28	-14.16
CC(C)CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711336	0	40	0.0	-12.50	320.72	5.77	-6.73
CCC(CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O)OC	REAL250004711337	0	38	0.0	-12.67	300.68	5.06	-7.61
CN1C(=O)N(C[C@H]2C[C@@H](O)C2)S(=O)(=O)C2=CC=CC=C21	REAL250004711338	0	36	0.0	-13.68	295.75	1.64	-12.04
CN1C(=O)N(CC2=CCCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711339	0	36	0.0	-12.49	295.26	5.60	-6.89
CN1C(=O)N(CCC(C)(C)O)S(=O)(=O)C2=CC=CC=C21	REAL250004711340	0	38	0.0	-13.19	308.54	1.68	-11.51
CN1C(=O)N(CC2CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711341	0	35	0.0	-12.39	284.43	5.07	-7.32
C=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711342	0	32	0.0	-12.61	272.97	4.26	-8.35
C=C(Cl)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711343	0	29	0.0	-13.12	264.93	3.92	-9.20
CCC(CC)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711344	0	40	0.0	-11.91	308.92	5.94	-5.97
CC(=O)OCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711345	0	34	0.0	-15.88	291.49	4.53	-11.35
CC(C)C(O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711346	0	38	0.0	-13.17	304.59	2.73	-10.44
CC(O)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711347	0	35	0.0	-13.29	291.97	1.19	-12.10
CN1C(=O)N(CCCC#N)S(=O)(=O)C2=CC=CC=C21	REAL250004711348	0	32	0.0	-18.22	281.02	4.22	-14.00
C#CCOCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711349	0	34	0.0	-16.66	295.86	4.53	-12.13
CN1C(=O)N(CC2CC=CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711350	0	36	0.0	-12.39	288.73	5.72	-6.67
CC(C)=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711351	0	38	0.0	-12.60	312.37	5.71	-6.89
CN1C(=O)N(CCC2CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711352	0	38	0.0	-12.44	308.36	5.77	-6.67
CN1C(=O)N(CC2(C)COC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711353	0	36	0.0	-12.52	284.97	3.30	-9.22
CCCOCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711354	0	35	0.0	-13.73	289.91	2.30	-11.43
CN1C(=O)N(CCCC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711355	0	38	0.0	-12.59	313.27	6.04	-6.55
C=CC=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711356	0	36	0.0	-12.78	308.22	5.69	-7.09
CN(C)C(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711357	0	35	0.0	-21.17	294.90	2.59	-18.58
CN1C(=O)N(CC2=NOCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711358	0	33	0.0	-19.78	283.31	2.77	-17.01
CC(C#N)=CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711359	0	33	0.0	-15.13	290.11	4.62	-10.51
CN1C(=O)N(CCOC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711360	0	36	0.0	-14.50	301.22	4.62	-9.88
CC(F)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711361	0	34	0.0	-13.58	287.52	4.54	-9.04
CN1C(=O)N(C(F)CO)S(=O)(=O)C2=CC=CC=C21	REAL250004711362	0	29	0.0	-16.73	246.35	1.45	-15.28
C=C(C)CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711363	0	38	0.0	-12.80	316.08	5.71	-7.09
CN1C(=O)N(CCOC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711364	0	36	0.0	-14.50	301.22	4.62	-9.88
CN1C(=O)N(CC2=NON=C2)S(=O)(=O)C2=CC=CC=C21	REAL250004711365	0	30	0.0	-17.61	270.20	1.97	-15.64
CCC(C)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711366	0	40	0.0	-12.40	317.45	5.64	-6.76
CN1C(=O)N(CC2CC23CC3)S(=O)(=O)C2=CC=CC=C21	REAL250004711367	0	36	0.0	-12.83	302.82	5.99	-6.84
CN1C(=O)N(CC#CC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711368	0	34	0.0	-15.68	298.18	5.99	-9.69
CN1C(=O)N(CC2CCCO2)S(=O)(=O)C2=CC=CC=C21	REAL250004711369	0	36	0.0	-15.12	291.20	4.31	-10.81
C=CCOCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711370	0	36	0.0	-14.58	302.98	4.57	-10.01
CN1C(=O)N(CCC2(C)CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711371	0	38	0.0	-12.49	308.12	5.59	-6.90
CN1C(=O)N(CC2CC(F)C2)S(=O)(=O)C2=CC=CC=C21	REAL250004711372	0	35	0.0	-12.75	291.07	5.07	-7.68
CN1C(=O)N(CC2C=CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711373	0	36	0.0	-12.70	289.65	5.25	-7.45
C=CCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711374	0	35	0.0	-12.76	294.47	5.04	-7.72
CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711375	0	31	0.0	-12.66	260.16	3.70	-8.96
COCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711376	0	35	0.0	-14.37	293.83	2.77	-11.60
CC(=O)C(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711377	0	32	0.0	-15.72	285.64	2.94	-12.78
CCC=CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711378	0	35	0.0	-12.91	294.24	5.12	-7.79
CC=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711379	0	35	0.0	-12.66	294.68	5.12	-7.54
CN1C(=O)N(CCSC#N)S(=O)(=O)C2=CC=CC=C21	REAL250004711380	0	30	0.0	-14.32	283.10	3.82	-10.50
CN1C(=O)N(CC#CCO)S(=O)(=O)C2=CC=CC=C21	REAL250004711381	0	31	0.0	-18.87	277.65	1.08	-17.79
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CN1C(=O)N(CC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711383	0	32	0.0	-12.81	270.34	4.49	-8.32
C=CCSCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711384	0	33	0.0	-13.15	293.19	4.72	-8.43
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CCCC(O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004711386	0	38	0.0	-13.33	309.20	3.00	-10.33
CN1C(=O)N(CC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004711387	0	32	0.0	-12.81	270.34	4.49	-8.32
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CCNC(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711390	0	36	0.0	-19.06	303.48	2.06	-17.00
CC(C)OCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711391	0	39	0.0	-13.07	314.92	5.06	-8.01
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CCOCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711394	0	36	0.0	-12.67	301.54	4.18	-8.49
CCOC(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711395	0	35	0.0	-17.01	299.73	4.51	-12.50
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CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711398	0	32	0.0	-12.80	270.51	4.26	-8.54
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CC(C)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711401	0	35	0.0	-12.20	284.73	4.76	-7.44
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CN(C)C(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711403	0	36	0.0	-19.90	300.17	3.12	-16.78
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CC(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711405	0	31	0.0	-17.53	267.00	3.57	-13.96
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CC(C)CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711407	0	38	0.0	-12.52	309.57	5.54	-6.98
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CCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711409	0	35	0.0	-11.46	291.25	5.09	-6.37
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COCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711414	0	33	0.0	-12.83	279.69	3.21	-9.62
CC(C)CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711415	0	38	0.0	-12.52	309.57	5.54	-6.98
CCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711416	0	35	0.0	-11.46	291.25	5.09	-6.37
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CCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711421	0	35	0.0	-11.46	291.25	5.09	-6.37
CC(C)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711422	0	35	0.0	-12.20	284.73	4.76	-7.44
CCOCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711423	0	36	0.0	-12.67	301.54	4.18	-8.49
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CCC(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711426	0	34	0.0	-17.45	287.42	4.39	-13.06
C[Si](C)(C)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711427	0	38	0.0	-11.05	312.85	8.00	-3.05
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CC(C)C(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711432	0	37	0.0	-16.98	308.33	5.00	-11.98
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CC1(CN2C(=O)CC(C3=CC=CC=C3)S2(=O)=O)COC1	REAL250004711435	0	37	0.0	-11.92	301.05	3.24	-8.68
CCSCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711436	0	36	0.0	-12.04	314.45	5.64	-6.40
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CC#CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711438	0	31	0.0	-14.57	275.85	5.02	-9.55
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CCCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711440	0	38	0.0	-11.41	312.74	5.87	-5.54
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CCOC(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711444	0	35	0.0	-17.01	299.73	4.51	-12.50
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CC#CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711459	0	34	0.0	-14.57	298.12	5.74	-8.83
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COC(C)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711464	0	36	0.0	-13.04	292.72	4.05	-8.99
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COC(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711489	0	32	0.0	-17.19	277.87	3.59	-13.60
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C#CCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711491	0	34	0.0	-13.37	297.03	5.61	-7.76
CCCC(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711492	0	37	0.0	-17.25	308.92	5.15	-12.10
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CC(C)CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711495	0	41	0.0	-11.40	330.31	6.37	-5.03
CCC(CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O)OC	REAL250004711496	0	39	0.0	-13.41	315.65	4.27	-9.14
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CC(F)CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711523	0	35	0.0	-12.72	297.10	5.16	-7.56
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C=C(C)CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711525	0	39	0.0	-11.71	325.67	6.31	-5.40
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CCOC1CC1	REAL250004711526	0	37	0.0	-13.11	311.92	4.97	-8.14
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1=NON=C1	REAL250004711527	0	31	0.0	-17.65	280.16	2.52	-15.13
CCC(C)CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711528	0	41	0.0	-12.52	327.81	6.20	-6.32
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1CC12CC2	REAL250004711529	0	37	0.0	-11.88	312.41	6.60	-5.28
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC#CC1CC1	REAL250004711530	0	35	0.0	-14.72	307.79	6.60	-8.12
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1CCCO1	REAL250004711531	0	37	0.0	-13.76	303.58	4.21	-9.55
C=CCOCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711532	0	37	0.0	-12.93	314.45	4.75	-8.18
CC1(CCN2C(=O)CC(C3=CC=CC=C3)S2(=O)=O)CC1	REAL250004711533	0	39	0.0	-11.55	318.07	6.15	-5.40
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1CC(F)C1	REAL250004711534	0	36	0.0	-12.98	302.14	5.70	-7.28
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1C=CCC1	REAL250004711535	0	37	0.0	-11.59	299.56	6.26	-5.33
C=CCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711536	0	36	0.0	-11.66	304.06	5.65	-6.01
CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711537	0	32	0.0	-12.80	270.51	4.26	-8.54
COCCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711538	0	36	0.0	-13.40	303.42	3.38	-10.02
CC(=O)C(=O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711539	0	33	0.0	-15.51	290.04	3.47	-12.04
CCC=CCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711540	0	36	0.0	-12.89	304.59	5.69	-7.20
CC=CCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711541	0	36	0.0	-11.61	304.27	5.73	-5.88
N#CSCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711542	0	31	0.0	-14.01	292.68	4.42	-9.59
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC#CCO	REAL250004711543	0	32	0.0	-17.01	287.24	1.68	-15.33
C=C(CO)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711544	0	34	0.0	-13.66	290.62	1.56	-12.10
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1CC1	REAL250004711545	0	33	0.0	-11.84	280.29	5.05	-6.79
C=CCSCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711546	0	34	0.0	-12.01	305.42	5.41	-6.60
CCCOCCN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711547	0	39	0.0	-13.14	321.94	5.33	-7.81
CCCC(O)CN1C(=O)CC(C2=CC=CC=C2)S1(=O)=O	REAL250004711548	0	39	0.0	-12.56	320.82	3.22	-9.34
O=C1CC(C2=CC=CC=C2)S(=O)(=O)N1CC1CC1	REAL250004711549	0	33	0.0	-11.84	280.29	5.05	-6.79
C=C1CC(CN2C(=O)CC(C3=CC=CC=C3)S2(=O)=O)C1	REAL250004711550	0	37	0.0	-11.48	309.28	6.12	-5.36
CNC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711551	0	32	0.0	-19.80	280.01	-0.07	-19.87
CCNC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711552	0	35	0.0	-19.31	301.50	0.78	-18.53
CC1=CC=CC2=C1NC(=O)N(CCOC(C)C)S2(=O)=O	REAL250004711553	0	38	0.0	-13.01	314.02	3.91	-9.10
CC1=CC=CC2=C1NC(=O)N(CCCCC#N)S2(=O)=O	REAL250004711554	0	35	0.0	-15.97	305.40	4.25	-11.72
C#CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711555	0	27	0.0	-13.47	247.31	2.71	-10.76
COCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711556	0	29	0.0	-12.58	250.06	-0.19	-12.77
CC1=CC=CC2=C1NC(=O)N(CCCO)S2(=O)=O	REAL250004711557	0	32	0.0	-14.32	274.46	-0.39	-14.71
C=C(C)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711558	0	32	0.0	-10.87	272.04	3.50	-7.37
CCOCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711559	0	35	0.0	-13.13	293.01	3.24	-9.89
CCOC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711560	0	34	0.0	-16.21	297.72	3.36	-12.85
CC1=CC=CC2=C1NC(=O)N(CC(N)=O)S2(=O)=O	REAL250004711561	0	29	0.0	-19.52	258.08	-1.54	-21.06
CC1=CC=CC2=C1NC(=O)N(CC#N)S2(=O)=O	REAL250004711562	0	26	0.0	-15.81	240.89	1.93	-13.88
CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711563	0	31	0.0	-11.52	263.02	2.95	-8.57
COC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711564	0	31	0.0	-16.43	275.86	2.43	-14.00
C=CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711565	0	29	0.0	-11.81	254.35	2.75	-9.06
CC1=CC=CC2=C1NC(=O)N(CC(C)C)S2(=O)=O	REAL250004711566	0	34	0.0	-11.10	276.33	3.28	-7.82
CC1=CC=CC2=C1NC(=O)N(CCCC#N)S2(=O)=O	REAL250004711567	0	32	0.0	-17.46	283.91	3.47	-13.99
CC1=CC=CC2=C1NC(=O)N(CC(=O)N(C)C)S2(=O)=O	REAL250004711568	0	35	0.0	-19.88	297.40	1.84	-18.04
C=C(Cl)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711569	0	29	0.0	-12.25	267.81	3.18	-9.07
CC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711570	0	30	0.0	-17.89	265.09	2.29	-15.60
CC1=CC=CC2=C1NC(=O)N(CCO)S2(=O)=O	REAL250004711571	0	29	0.0	-14.09	249.64	-0.10	-14.19
CC1=CC=CC2=C1NC(=O)N(CC1=CC=NO1)S2(=O)=O	REAL250004711572	0	31	0.0	-14.64	276.42	2.78	-11.86
CC1=CC=CC2=C1NC(=O)N(CCC(C)C)S2(=O)=O	REAL250004711573	0	37	0.0	-11.31	302.11	4.25	-7.06
CC1=CC=CC2=C1NC(=O)N(CC1CCCO1)S2(=O)=O	REAL250004711574	0	36	0.0	-13.97	294.81	3.50	-10.47
CCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711575	0	34	0.0	-11.44	284.54	3.73	-7.71
CC1=CC=CC2=C1NC(=O)N(CC=CCl)S2(=O)=O	REAL250004711576	0	29	0.0	-11.96	271.23	3.36	-8.60
CC1=CC=CC2=C1NC(=O)N(CC1=NOC=C1)S2(=O)=O	REAL250004711577	0	31	0.0	-15.80	276.44	2.53	-13.27
COCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711578	0	32	0.0	-13.20	271.16	2.28	-10.92
CC1=CC=CC2=C1NC(=O)N(CC1CCCO1)S2(=O)=O	REAL250004711579	0	36	0.0	-13.97	294.81	3.50	-10.47
C=CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711580	0	29	0.0	-11.81	254.35	2.75	-9.06
CC1=CC=CC2=C1NC(=O)N(CCC(N)=O)S2(=O)=O	REAL250004711581	0	32	0.0	-15.71	279.23	-1.01	-16.72
CC1=CC=CC2=C1NC(=O)N(CC[NH+](C)C)S2(=O)=O	REAL250004711582	0	37	1.0	-39.33	299.50	3.49	-35.84
CC1=CC=CC2=C1NC(=O)N(CCN(C)C)S2(=O)=O	REAL250004711582	1	36	0.0	-11.53	296.99	1.03	-10.50
COCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711583	0	32	0.0	-13.20	271.16	2.28	-10.92
CC(=O)CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711584	0	36	0.0	-18.15	307.74	3.65	-14.50
CC1=CC=CC2=C1NC(=O)N(CCC(C)C)S2(=O)=O	REAL250004711585	0	37	0.0	-11.31	302.11	4.25	-7.06
CCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711586	0	34	0.0	-11.44	284.54	3.73	-7.71
CCCCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711587	0	40	0.0	-11.39	327.53	5.30	-6.09
CC1=CC=CC2=C1NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711588	0	38	0.0	-10.88	300.42	5.06	-5.82
CC1=CC=CC2=C1NC(=O)N(CC1CCOC1)S2(=O)=O	REAL250004711589	0	36	0.0	-12.75	289.63	2.41	-10.34
COCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711590	0	35	0.0	-13.24	296.71	2.02	-11.22
CCCCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711591	0	40	0.0	-11.39	327.53	5.30	-6.09
CCCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711592	0	37	0.0	-11.39	306.04	4.51	-6.88
CCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711593	0	34	0.0	-11.44	284.54	3.73	-7.71
CC1=CC=CC2=C1NC(=O)N(CC(C)C)S2(=O)=O	REAL250004711594	0	34	0.0	-11.10	276.33	3.28	-7.82
CCOCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711595	0	35	0.0	-13.13	293.01	3.24	-9.89
CC1=CC=CC2=C1NC(=O)N(CCCCCO)S2(=O)=O	REAL250004711596	0	38	0.0	-14.00	317.46	1.17	-12.83
CC1=CC=CC2=C1NC(=O)N(C1C=CCCC1)S2(=O)=O	REAL250004711597	0	36	0.0	-11.63	290.92	4.49	-7.14
CC1=CC=CC2=C1NC(=O)N(CC(O)CO)S2(=O)=O	REAL250004711598	0	33	0.0	-16.31	281.37	-2.35	-18.66
CC1=CC=CC2=C1NC(=O)N(CC#N)S2(=O)=O	REAL250004711599	0	26	0.0	-15.81	240.89	1.93	-13.88
CCC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711600	0	33	0.0	-17.75	285.41	3.11	-14.64
CC1=CC=CC2=C1NC(=O)N(C[Si](C)(C)C)S2(=O)=O	REAL250004711601	0	37	0.0	-11.53	303.17	6.54	-4.99
CC1=CC=CC2=C1NC(=O)N(CCCCO)S2(=O)=O	REAL250004711602	0	35	0.0	-13.09	295.96	0.40	-12.69
CC1=CC=CC2=C1NC(=O)N(CC1=CC=NO1)S2(=O)=O	REAL250004711603	0	31	0.0	-14.64	276.42	2.78	-11.86
CC1=CC=CC2=C1NC(=O)N(CC(=O)C1CC1)S2(=O)=O	REAL250004711604	0	34	0.0	-17.41	296.21	3.89	-13.52
C=CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711605	0	29	0.0	-11.81	254.35	2.75	-9.06
CC1=CC=CC2=C1NC(=O)N(CC(F)F)S2(=O)=O	REAL250004711606	0	28	0.0	-15.35	247.99	2.51	-12.84
CC1=CC=CC2=C1NC(=O)N(CC(=O)C(C)C)S2(=O)=O	REAL250004711607	0	36	0.0	-17.20	306.26	3.73	-13.47
CC1=CC=CC2=C1NC(=O)N(CCCO)S2(=O)=O	REAL250004711608	0	32	0.0	-14.32	274.46	-0.39	-14.71
COCCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711609	0	38	0.0	-12.31	318.21	2.80	-9.51
CC1=CC=CC2=C1NC(=O)N(CC1(C)COC1)S2(=O)=O	REAL250004711610	0	36	0.0	-11.83	290.79	1.78	-10.05
CC1=CC=CC2=C1NC(=O)N(CC1CCOC1)S2(=O)=O	REAL250004711611	0	36	0.0	-12.75	289.63	2.41	-10.34
CC#CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711612	0	30	0.0	-14.20	269.14	3.67	-10.53
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CCCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711614	0	37	0.0	-11.39	306.04	4.51	-6.88
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CC1=CC=CC2=C1NC(=O)N(CCO)S2(=O)=O	REAL250004711616	0	29	0.0	-14.09	249.64	-0.10	-14.19
CC1=CC=CC2=C1NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711617	0	38	0.0	-10.88	300.42	5.06	-5.82
CC1=CC=CC2=C1NC(=O)N(CC1OCCO1)S2(=O)=O	REAL250004711618	0	34	0.0	-13.69	279.36	2.61	-11.08
COC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711619	0	31	0.0	-16.43	275.86	2.43	-14.00
CC1=CC=CC2=C1NC(=O)N(CCCCCO)S2(=O)=O	REAL250004711620	0	38	0.0	-14.00	317.46	1.17	-12.83
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CC1=CC=CC2=C1NC(=O)N(CC1CCC1)S2(=O)=O	REAL250004711622	0	35	0.0	-11.19	287.29	4.25	-6.94
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CC1=CC=CC2=C1NC(=O)N(CCOC(C)C)S2(=O)=O	REAL250004711626	0	38	0.0	-13.01	314.02	3.91	-9.10
C=C(C)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711627	0	32	0.0	-10.87	272.04	3.50	-7.37
CCC(C)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711628	0	37	0.0	-11.08	294.70	3.90	-7.18
CC1=CC=CC2=C1NC(=O)N(CCCF)S2(=O)=O	REAL250004711629	0	31	0.0	-13.00	269.63	3.09	-9.91
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CC1=CC=CC2=C1NC(=O)N(CC1(C#N)CC1)S2(=O)=O	REAL250004711634	0	33	0.0	-17.29	285.57	4.44	-12.85
COCC#CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711635	0	34	0.0	-15.67	302.78	2.72	-12.95
CC1=CC=CC2=C1NC(=O)N(CC1CC1)S2(=O)=O	REAL250004711636	0	32	0.0	-11.72	273.23	3.75	-7.97
CC(=O)CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711637	0	36	0.0	-18.15	307.74	3.65	-14.50
CC1=CC=CC2=C1NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711638	0	38	0.0	-10.88	300.42	5.06	-5.82
CC1=CC=CC2=C1NC(=O)N(CC(F)F)S2(=O)=O	REAL250004711639	0	28	0.0	-15.35	247.99	2.51	-12.84
C=C(CC)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711640	0	35	0.0	-10.80	293.17	4.16	-6.64
CC1=CC=CC2=C1NC(=O)N(CC(C)(C)O)S2(=O)=O	REAL250004711641	0	35	0.0	-11.45	279.00	1.57	-9.88
CC#CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711642	0	33	0.0	-12.70	290.63	4.43	-8.27
CC1=CC=CC2=C1NC(=O)N(CCC(C)(C)O)S2(=O)=O	REAL250004711643	0	38	0.0	-12.08	311.43	0.98	-11.10
CC1=CC=CC2=C1NC(=O)N(CC1CCOC1)S2(=O)=O	REAL250004711644	0	36	0.0	-12.75	289.63	2.41	-10.34
CC1=CC=CC2=C1NC(=O)N(CCF)S2(=O)=O	REAL250004711645	0	28	0.0	-11.23	248.12	2.33	-8.90
CCC=CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711646	0	38	0.0	-11.39	318.62	5.14	-6.25
COC(C)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711647	0	35	0.0	-12.53	291.38	2.99	-9.54
CC1=CC=CC2=C1NC(=O)N(CCC(C)(C)O)S2(=O)=O	REAL250004711648	0	38	0.0	-12.08	311.43	0.98	-11.10
CCCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711649	0	37	0.0	-11.39	306.04	4.51	-6.88
CC1=CC=CC2=C1NC(=O)N(CCCC(C)O)S2(=O)=O	REAL250004711650	0	38	0.0	-13.74	316.35	1.23	-12.51
CC1=CC=CC2=C1NC(=O)N(CCCC#N)S2(=O)=O	REAL250004711651	0	32	0.0	-17.46	283.91	3.47	-13.99
CC1=CC=CC2=C1NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711652	0	38	0.0	-10.88	300.42	5.06	-5.82
COCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711653	0	35	0.0	-13.24	296.71	2.02	-11.22
CC1=CC=CC2=C1NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711654	0	38	0.0	-10.88	300.42	5.06	-5.82
COCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711655	0	32	0.0	-13.20	271.16	2.28	-10.92
C=CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711656	0	32	0.0	-11.48	275.85	3.52	-7.96
CC1=CC=CC2=C1NC(=O)N(CCC(C)(C)C)S2(=O)=O	REAL250004711657	0	40	0.0	-11.13	318.26	4.63	-6.50
CC1=CC=CC2=C1NC(=O)N(CCC1CC1)S2(=O)=O	REAL250004711658	0	35	0.0	-11.47	294.64	4.52	-6.95
CC1=CC=CC2=C1NC(=O)N(CC(=O)C(C)C)S2(=O)=O	REAL250004711659	0	36	0.0	-17.20	306.26	3.73	-13.47
CC1=CC=CC2=C1NC(=O)N(CCC1CC1)S2(=O)=O	REAL250004711660	0	35	0.0	-11.47	294.64	4.52	-6.95
C=C(C)CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711661	0	35	0.0	-11.22	297.50	4.19	-7.03
CC1=CC=CC2=C1NC(=O)N(C1CCOC1)S2(=O)=O	REAL250004711662	0	33	0.0	-11.91	269.85	1.39	-10.52
CC1=CC=CC2=C1NC(=O)N(CC1(C)CCC1)S2(=O)=O	REAL250004711663	0	38	0.0	-10.75	295.23	4.48	-6.27
CC1=CC=CC2=C1NC(=O)N(CN1C=CC=N1)S2(=O)=O	REAL250004711664	0	32	0.0	-15.18	282.63	2.98	-12.20
CCOCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711665	0	35	0.0	-13.13	293.01	3.24	-9.89
C#CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711666	0	30	0.0	-12.20	268.80	3.47	-8.73
COCC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711667	0	34	0.0	-20.78	298.13	2.47	-18.31
CC1=CC=CC2=C1NC(=O)N(CC(C)O)S2(=O)=O	REAL250004711668	0	32	0.0	-12.61	269.80	0.75	-11.86
CC1=CC=CC2=C1NC(=O)N(CC1=CNN=C1)S2(=O)=O	REAL250004711669	0	32	0.0	-13.50	281.30	1.70	-11.80
COC(C)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711670	0	35	0.0	-12.53	291.38	2.99	-9.54
COCCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711671	0	38	0.0	-12.31	318.21	2.80	-9.51
CC1=CC=CC2=C1NC(=O)N(CCCCF)S2(=O)=O	REAL250004711672	0	34	0.0	-12.06	291.13	3.87	-8.19
CC1=CC=CC2=C1NC(=O)N(C[C@H](O)CC#N)S2(=O)=O	REAL250004711673	0	33	0.0	-20.03	289.55	1.45	-18.58
CCOCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711674	0	32	0.0	-12.58	271.29	0.75	-11.83
C=C(C)CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711675	0	35	0.0	-11.22	297.50	4.19	-7.03
CC1=CC=CC2=C1NC(=O)N(CC1=NNC=C1)S2(=O)=O	REAL250004711676	0	32	0.0	-16.24	281.36	1.60	-14.64
CC1=CC=CC2=C1NC(=O)N(CC1=NNN=C1)S2(=O)=O	REAL250004711677	0	31	0.0	-14.34	275.27	0.31	-14.03
CC1=CC=CC2=C1NC(=O)N(CC1=CNN=N1)S2(=O)=O	REAL250004711677	1	31	0.0	-17.76	275.37	0.37	-17.39
CCOC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711678	0	34	0.0	-16.21	297.72	3.36	-12.85
CC1=CC=CC2=C1NC(=O)N(CCC(C)O)S2(=O)=O	REAL250004711679	0	35	0.0	-12.15	294.85	0.44	-11.71
C=CCCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711680	0	38	0.0	-11.52	318.85	5.08	-6.44
CSCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711681	0	29	0.0	-11.79	263.24	2.62	-9.17
C#CCOCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711682	0	31	0.0	-14.50	277.08	1.30	-13.20
C=CCOCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711683	0	36	0.0	-13.43	305.92	3.82	-9.61
COC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711684	0	31	0.0	-16.43	275.86	2.43	-14.00
CC1=CC=CC2=C1NC(=O)N(CC1=NNC=C1)S2(=O)=O	REAL250004711685	0	32	0.0	-16.24	281.36	1.60	-14.64
CC(C)=CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711686	0	35	0.0	-11.98	293.72	4.19	-7.79
C#CCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711687	0	33	0.0	-13.36	290.32	4.25	-9.11
CCCC(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711688	0	36	0.0	-17.52	306.91	3.88	-13.64
CC1=CC=CC2=C1NC(=O)N(CC(=O)N(C)C)S2(=O)=O	REAL250004711689	0	35	0.0	-19.88	297.40	1.84	-18.04
CC1=CC=CC2=C1NC(=O)N(CC1=NOC=C1)S2(=O)=O	REAL250004711690	0	31	0.0	-15.80	276.44	2.53	-13.27
CC1=CC=CC2=C1NC(=O)N(COC1CCC1)S2(=O)=O	REAL250004711691	0	36	0.0	-12.47	297.77	2.23	-10.24
CC1=CC=CC2=C1NC(=O)N(CCCC(C)C)S2(=O)=O	REAL250004711692	0	40	0.0	-11.31	323.61	5.02	-6.29
CC1=CC=CC2=C1NC(=O)N(CC(C)O)S2(=O)=O	REAL250004711693	0	32	0.0	-12.61	269.80	0.75	-11.86
CCC(O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711694	0	35	0.0	-12.94	290.76	1.56	-11.38
CCCC(O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711695	0	38	0.0	-12.86	312.26	2.34	-10.52
CC1=CC=CC2=C1NC(=O)N(CC(O)C(C)C)S2(=O)=O	REAL250004711696	0	38	0.0	-12.43	304.76	2.28	-10.15
CC1=CC=CC2=C1NC(=O)N(CC1(O)CCC1)S2(=O)=O	REAL250004711697	0	36	0.0	-11.76	290.88	1.89	-9.87
CCC(CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O)OC	REAL250004711698	0	38	0.0	-12.48	308.95	3.59	-8.89
CC1=CC=CC2=C1NC(=O)N(C[C@H]1C[C@@H](O)C1)S2(=O)=O	REAL250004711699	0	36	0.0	-12.65	298.81	0.83	-11.82
CC1=CC=CC2=C1NC(=O)N(CC1=CCCC1)S2(=O)=O	REAL250004711700	0	36	0.0	-11.19	296.40	4.98	-6.21
CC1=CC=CC2=C1NC(=O)N(CCC(C)(C)O)S2(=O)=O	REAL250004711701	0	38	0.0	-12.08	311.43	0.98	-11.10
CC1=CC=CC2=C1NC(=O)N(CC1CCC1)S2(=O)=O	REAL250004711702	0	35	0.0	-11.19	287.29	4.25	-6.94
C=CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711703	0	32	0.0	-11.48	275.85	3.52	-7.96
C=C(Cl)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711704	0	29	0.0	-12.25	267.81	3.18	-9.07
CCC(CC)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711705	0	40	0.0	-10.61	304.88	4.40	-6.21
CC(=O)OCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711706	0	34	0.0	-16.04	295.17	3.77	-12.27
CC1=CC=CC2=C1NC(=O)N(CC(O)C(C)C)S2(=O)=O	REAL250004711707	0	38	0.0	-12.43	304.76	2.28	-10.15
CC1=CC=CC2=C1NC(=O)N(CC(C)(C)CO)S2(=O)=O	REAL250004711708	0	38	0.0	-12.69	295.62	0.91	-11.78
CC1=CC=CC2=C1NC(=O)N(CCC(C)O)S2(=O)=O	REAL250004711709	0	35	0.0	-12.15	294.85	0.44	-11.71
CC1=CC=CC2=C1NC(=O)N(CCCC#N)S2(=O)=O	REAL250004711710	0	32	0.0	-17.46	283.91	3.47	-13.99
C#CCOCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711711	0	34	0.0	-15.51	298.80	3.78	-11.73
CC1=CC=CC2=C1NC(=O)N(CC1=NNC=N1)S2(=O)=O	REAL250004711712	0	31	0.0	-18.43	276.06	2.31	-16.12
CC1=CC=CC2=C1NC(=O)N(CC1=NN=CN1)S2(=O)=O	REAL250004711712	1	31	0.0	-19.06	275.47	2.72	-16.34
CC1=CC=CC2=C1NC(=O)N(CC1CC=CC1)S2(=O)=O	REAL250004711713	0	36	0.0	-11.45	293.16	4.64	-6.81
CC(C)=CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711714	0	38	0.0	-11.38	314.58	4.93	-6.45
CC1=CC=CC2=C1NC(=O)N(CCC1CCC1)S2(=O)=O	REAL250004711715	0	38	0.0	-11.33	311.23	5.03	-6.30
CC1=CC=CC2=C1NC(=O)N(CC1(C)COC1)S2(=O)=O	REAL250004711716	0	36	0.0	-11.83	290.79	1.78	-10.05
CCCOCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711717	0	35	0.0	-12.50	292.79	1.55	-10.95
CCCOCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711718	0	35	0.0	-12.50	292.79	1.55	-10.95
C=CCOCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711719	0	33	0.0	-12.84	284.20	1.34	-11.50
CC1=CC=CC2=C1NC(=O)N(COCC(C)C)S2(=O)=O	REAL250004711720	0	38	0.0	-12.28	312.90	2.26	-10.02
CC1=CC=CC2=C1NC(=O)N(CCCC1CC1)S2(=O)=O	REAL250004711721	0	38	0.0	-11.45	316.14	5.30	-6.15
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CC1=CC=CC2=C1NC(=O)N(CC(=O)N(C)C)S2(=O)=O	REAL250004711723	0	35	0.0	-19.88	297.40	1.84	-18.04
CC1=CC=CC2=C1NC(=O)N(CC1=NOCC1)S2(=O)=O	REAL250004711724	0	33	0.0	-18.74	286.19	2.03	-16.71
CC1=CC=CC2=C1NC(=O)N(CC1CCC1)S2(=O)=O	REAL250004711725	0	35	0.0	-11.19	287.29	4.25	-6.94
CC(C#N)=CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711726	0	33	0.0	-14.64	293.47	3.90	-10.74
CC1=CC=CC2=C1NC(=O)N(CCOC1CC1)S2(=O)=O	REAL250004711727	0	36	0.0	-13.69	303.41	4.03	-9.66
CC[C@@H]1C[C@H]1CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711728	0	38	0.0	-11.52	315.99	5.20	-6.32
CC1=CC=CC2=C1NC(=O)N(CCC(C)F)S2(=O)=O	REAL250004711729	0	34	0.0	-12.49	290.38	3.79	-8.70
CC(=O)OCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711730	0	31	0.0	-15.92	267.59	2.58	-13.34
CC1=CC=CC2=C1NC(=O)N(C1COC1)S2(=O)=O	REAL250004711731	0	30	0.0	-11.61	249.84	0.71	-10.90
CC1=CC=CC2=C1NC(=O)N(C1CCC1)S2(=O)=O	REAL250004711732	0	32	0.0	-11.68	259.10	3.59	-8.09
CC1=CC=CC2=C1NC(=O)N(C(F)CO)S2(=O)=O	REAL250004711733	0	29	0.0	-15.51	249.16	0.71	-14.80
C=C(C)CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711734	0	38	0.0	-11.70	318.70	4.95	-6.75
CC1=CC=CC2=C1NC(=O)N(CCOC1CC1)S2(=O)=O	REAL250004711735	0	36	0.0	-13.69	303.41	4.03	-9.66
CC1=CC=CC2=C1NC(=O)N(CC1=NON=C1)S2(=O)=O	REAL250004711736	0	30	0.0	-16.49	273.09	1.22	-15.27
C=C(Cl)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711737	0	29	0.0	-12.25	267.81	3.18	-9.07
CCC(C)CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711738	0	40	0.0	-11.18	320.32	4.89	-6.29
CC1=CC=CC2=C1NC(=O)N(CC1CC13CC3)S2(=O)=O	REAL250004711739	0	36	0.0	-11.69	305.71	5.24	-6.45
C=C(C)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711740	0	32	0.0	-10.87	272.04	3.50	-7.37
CC1=CC=CC2=C1NC(=O)N(CC#CC1CC1)S2(=O)=O	REAL250004711741	0	34	0.0	-14.34	301.08	5.24	-9.10
CC1=CC=CC2=C1NC(=O)N(CC(O)CF)S2(=O)=O	REAL250004711742	0	32	0.0	-15.29	276.58	0.90	-14.39
CC1=CC=CC2=C1NC(=O)N(CC1CCCO1)S2(=O)=O	REAL250004711743	0	36	0.0	-13.97	294.81	3.50	-10.47
CC1=CC=CC2=C1NC(=O)N(CC1=CNN=C1)S2(=O)=O	REAL250004711744	0	32	0.0	-13.50	281.30	1.70	-11.80
C=CCOCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711745	0	36	0.0	-13.43	305.92	3.82	-9.61
CC1=CC=CC2=C1NC(=O)N(CCC1(C)CC1)S2(=O)=O	REAL250004711746	0	38	0.0	-11.30	311.00	4.83	-6.47
CC1=CC=CC2=C1NC(=O)N(CC1CC(F)C1)S2(=O)=O	REAL250004711747	0	35	0.0	-13.11	294.04	4.34	-8.77
CC1=CC=CC2=C1NC(=O)N(CC1C=CCC1)S2(=O)=O	REAL250004711748	0	36	0.0	-11.22	292.51	4.65	-6.57
C=CCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711749	0	35	0.0	-11.64	297.35	4.30	-7.34
CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711750	0	31	0.0	-11.52	263.02	2.95	-8.57
COCCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711751	0	35	0.0	-13.24	296.71	2.02	-11.22
CC(=O)C(=O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711752	0	32	0.0	-14.54	288.03	2.18	-12.36
CCC=CCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711753	0	35	0.0	-11.80	297.12	4.38	-7.42
CC=CCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711754	0	35	0.0	-11.50	297.56	4.37	-7.13
CC=C(C)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711755	0	35	0.0	-11.15	289.96	4.17	-6.98
CC1=CC=CC2=C1NC(=O)N(CCSC#N)S2(=O)=O	REAL250004711756	0	30	0.0	-13.38	285.97	3.07	-10.31
CC1=CC=CC2=C1NC(=O)N(CC#CCO)S2(=O)=O	REAL250004711757	0	31	0.0	-17.22	280.53	0.32	-16.90
C=C(CO)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711758	0	33	0.0	-12.73	282.31	0.25	-12.48
CC1=CC=CC2=C1NC(=O)N(CC1CC1)S2(=O)=O	REAL250004711759	0	32	0.0	-11.72	273.23	3.75	-7.97
C=CCSCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711760	0	33	0.0	-12.02	296.12	3.96	-8.06
CCCOCCN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711761	0	38	0.0	-13.04	315.23	3.95	-9.09
CCCC(O)CN1C(=O)NC2=C(C)C=CC=C2S1(=O)=O	REAL250004711762	0	38	0.0	-12.86	312.26	2.34	-10.52
CC1=CC=CC2=C1NC(=O)N(CC1CC1)S2(=O)=O	REAL250004711763	0	32	0.0	-11.72	273.23	3.75	-7.97
C=C1CC(CN2C(=O)NC3=C(C)C=CC=C3S2(=O)=O)C1	REAL250004711764	0	36	0.0	-11.44	300.88	4.76	-6.68
CNC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711765	0	32	0.0	-19.47	283.55	-0.17	-19.64
CCNC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711766	0	35	0.0	-19.00	305.04	0.67	-18.33
CC1=CC=C2C(=C1)NC(=O)N(CCOC(C)C)S2(=O)=O	REAL250004711767	0	38	0.0	-12.95	316.81	3.88	-9.07
CC1=CC=C2C(=C1)NC(=O)N(CCCCC#N)S2(=O)=O	REAL250004711768	0	35	0.0	-15.87	308.96	4.14	-11.73
C#CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711769	0	27	0.0	-13.28	250.84	2.59	-10.69
COCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711770	0	29	0.0	-12.30	252.03	-0.31	-12.61
CC1=CC=C2C(=C1)NC(=O)N(CCCO)S2(=O)=O	REAL250004711771	0	32	0.0	-14.09	277.99	-0.50	-14.59
C=C(C)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711772	0	32	0.0	-10.75	275.19	3.30	-7.45
CCOCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711773	0	35	0.0	-12.92	296.55	3.13	-9.79
CCOC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711774	0	34	0.0	-15.94	301.26	3.24	-12.70
CC1=CC=C2C(=C1)NC(=O)N(CC(N)=O)S2(=O)=O	REAL250004711775	0	29	0.0	-19.26	261.62	-1.65	-20.91
CC1=CC=C2C(=C1)NC(=O)N(CC#N)S2(=O)=O	REAL250004711776	0	26	0.0	-15.72	244.44	1.83	-13.89
CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711777	0	31	0.0	-11.29	266.56	2.84	-8.45
COC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711778	0	31	0.0	-16.12	279.40	2.32	-13.80
C=CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711779	0	29	0.0	-11.40	257.88	2.64	-8.76
CC1=CC=C2C(=C1)NC(=O)N(CC(C)C)S2(=O)=O	REAL250004711780	0	34	0.0	-10.90	279.79	3.13	-7.77
CC1=CC=C2C(=C1)NC(=O)N(CCCC#N)S2(=O)=O	REAL250004711781	0	32	0.0	-17.31	287.45	3.36	-13.95
CC1=CC=C2C(=C1)NC(=O)N(CC(=O)N(C)C)S2(=O)=O	REAL250004711782	0	35	0.0	-19.56	300.94	1.73	-17.83
C=C(Cl)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711783	0	29	0.0	-11.74	269.71	3.29	-8.45
CC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711784	0	30	0.0	-17.41	268.64	2.18	-15.23
CC1=CC=C2C(=C1)NC(=O)N(CCO)S2(=O)=O	REAL250004711785	0	29	0.0	-13.79	252.43	-0.11	-13.90
CC1=CC=C2C(=C1)NC(=O)N(CC1=CC=NO1)S2(=O)=O	REAL250004711786	0	31	0.0	-14.53	279.94	2.67	-11.86
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)C)S2(=O)=O	REAL250004711787	0	37	0.0	-11.05	305.64	4.13	-6.92
CC1=CC=C2C(=C1)NC(=O)N(CC1CCCO1)S2(=O)=O	REAL250004711788	0	36	0.0	-13.72	298.20	3.46	-10.26
CCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711789	0	34	0.0	-11.22	288.07	3.63	-7.59
CC1=CC=C2C(=C1)NC(=O)N(CC=CCl)S2(=O)=O	REAL250004711790	0	29	0.0	-11.50	274.77	3.25	-8.25
CC1=CC=C2C(=C1)NC(=O)N(CC1=NOC=C1)S2(=O)=O	REAL250004711791	0	31	0.0	-15.94	279.91	2.39	-13.55
COCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711792	0	32	0.0	-13.01	274.69	2.18	-10.83
CC1=CC=C2C(=C1)NC(=O)N(CC1CCCO1)S2(=O)=O	REAL250004711793	0	36	0.0	-13.72	298.20	3.46	-10.26
C=CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711794	0	29	0.0	-11.40	257.88	2.64	-8.76
CC1=CC=C2C(=C1)NC(=O)N(CCC(N)=O)S2(=O)=O	REAL250004711795	0	32	0.0	-15.60	282.76	-1.11	-16.71
CC1=CC=C2C(=C1)NC(=O)N(CC[NH+](C)C)S2(=O)=O	REAL250004711796	0	37	1.0	-39.40	303.02	3.38	-36.02
CC1=CC=C2C(=C1)NC(=O)N(CCN(C)C)S2(=O)=O	REAL250004711796	1	36	0.0	-11.48	300.52	0.91	-10.57
COCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711797	0	32	0.0	-13.01	274.69	2.18	-10.83
CC(=O)CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711798	0	36	0.0	-17.86	311.27	3.54	-14.32
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)C)S2(=O)=O	REAL250004711799	0	37	0.0	-11.05	305.64	4.13	-6.92
CCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711800	0	34	0.0	-11.22	288.07	3.63	-7.59
CCCCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711801	0	40	0.0	-11.20	331.07	5.19	-6.01
CC1=CC=C2C(=C1)NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711802	0	38	0.0	-10.92	305.42	4.59	-6.33
CC1=CC=C2C(=C1)NC(=O)N(CC1CCOC1)S2(=O)=O	REAL250004711803	0	36	0.0	-11.62	294.74	2.04	-9.58
COCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711804	0	35	0.0	-13.04	300.24	1.92	-11.12
CCCCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711805	0	40	0.0	-11.20	331.07	5.19	-6.01
CCCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711806	0	37	0.0	-11.17	309.57	4.41	-6.76
CCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711807	0	34	0.0	-11.22	288.07	3.63	-7.59
CC1=CC=C2C(=C1)NC(=O)N(CC(C)C)S2(=O)=O	REAL250004711808	0	34	0.0	-10.90	279.79	3.13	-7.77
CCOCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711809	0	35	0.0	-12.92	296.55	3.13	-9.79
CC1=CC=C2C(=C1)NC(=O)N(CCCCCO)S2(=O)=O	REAL250004711810	0	38	0.0	-13.85	320.99	1.06	-12.79
CC1=CC=C2C(=C1)NC(=O)N(C1C=CCCC1)S2(=O)=O	REAL250004711811	0	36	0.0	-11.51	294.44	4.38	-7.13
CC1=CC=C2C(=C1)NC(=O)N(CC(O)CO)S2(=O)=O	REAL250004711812	0	33	0.0	-16.11	284.89	-2.46	-18.57
CC1=CC=C2C(=C1)NC(=O)N(CC#N)S2(=O)=O	REAL250004711813	0	26	0.0	-15.72	244.44	1.83	-13.89
CCC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711814	0	33	0.0	-17.42	288.94	3.01	-14.41
CC1=CC=C2C(=C1)NC(=O)N(C[Si](C)(C)C)S2(=O)=O	REAL250004711815	0	37	0.0	-11.31	306.49	6.42	-4.89
CC1=CC=C2C(=C1)NC(=O)N(CCCCO)S2(=O)=O	REAL250004711816	0	35	0.0	-12.89	299.49	0.29	-12.60
CC1=CC=C2C(=C1)NC(=O)N(CC1=CC=NO1)S2(=O)=O	REAL250004711817	0	31	0.0	-14.53	279.94	2.67	-11.86
CC1=CC=C2C(=C1)NC(=O)N(CC(=O)C1CC1)S2(=O)=O	REAL250004711818	0	34	0.0	-17.21	299.74	3.78	-13.43
C=CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711819	0	29	0.0	-11.40	257.88	2.64	-8.76
CC1=CC=C2C(=C1)NC(=O)N(CC(F)F)S2(=O)=O	REAL250004711820	0	28	0.0	-15.13	251.51	2.40	-12.73
CC1=CC=C2C(=C1)NC(=O)N(CC(=O)C(C)C)S2(=O)=O	REAL250004711821	0	36	0.0	-16.89	309.79	3.62	-13.27
CC1=CC=C2C(=C1)NC(=O)N(CCCO)S2(=O)=O	REAL250004711822	0	32	0.0	-14.09	277.99	-0.50	-14.59
COCCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711823	0	38	0.0	-12.17	321.74	2.70	-9.47
CC1=CC=C2C(=C1)NC(=O)N(CC1(C)COC1)S2(=O)=O	REAL250004711824	0	36	0.0	-11.46	291.46	2.44	-9.02
CC1=CC=C2C(=C1)NC(=O)N(CC1CCOC1)S2(=O)=O	REAL250004711825	0	36	0.0	-11.62	294.74	2.04	-9.58
CC#CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711826	0	30	0.0	-13.95	272.67	3.55	-10.40
C=CCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711827	0	35	0.0	-11.39	300.88	4.19	-7.20
CCCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711828	0	37	0.0	-11.17	309.57	4.41	-6.76
C=CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711829	0	32	0.0	-11.27	279.38	3.41	-7.86
CC1=CC=C2C(=C1)NC(=O)N(CCO)S2(=O)=O	REAL250004711830	0	29	0.0	-13.79	252.43	-0.11	-13.90
CC1=CC=C2C(=C1)NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711831	0	38	0.0	-10.92	305.42	4.59	-6.33
CC1=CC=C2C(=C1)NC(=O)N(CC1OCCO1)S2(=O)=O	REAL250004711832	0	34	0.0	-13.54	285.29	2.49	-11.05
COC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711833	0	31	0.0	-16.12	279.40	2.32	-13.80
CC1=CC=C2C(=C1)NC(=O)N(CCCCCO)S2(=O)=O	REAL250004711834	0	38	0.0	-13.85	320.99	1.06	-12.79
CCOC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711835	0	34	0.0	-15.94	301.26	3.24	-12.70
CC1=CC=C2C(=C1)NC(=O)N(CC1CCC1)S2(=O)=O	REAL250004711836	0	35	0.0	-11.02	290.86	4.23	-6.79
CCOCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711837	0	38	0.0	-13.02	322.10	2.88	-10.14
CC1=CC=C2C(=C1)NC(=O)N(CCF)S2(=O)=O	REAL250004711838	0	28	0.0	-11.08	251.66	2.22	-8.86
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)(C)O)S2(=O)=O	REAL250004711839	0	38	0.0	-11.89	314.96	0.88	-11.01
CC1=CC=C2C(=C1)NC(=O)N(CCOC(C)C)S2(=O)=O	REAL250004711840	0	38	0.0	-12.95	316.81	3.88	-9.07
C=C(C)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711841	0	32	0.0	-10.75	275.19	3.30	-7.45
CCC(C)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711842	0	37	0.0	-10.81	298.02	3.79	-7.02
CC1=CC=C2C(=C1)NC(=O)N(CCCF)S2(=O)=O	REAL250004711843	0	31	0.0	-12.80	273.16	2.98	-9.82
CC1=CC=C2C(=C1)NC(=O)N(CC1CC1)S2(=O)=O	REAL250004711844	0	32	0.0	-11.37	276.76	3.64	-7.73
C#CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711845	0	30	0.0	-12.01	272.35	3.37	-8.64
CC1=CC=C2C(=C1)NC(=O)N(CC=CC#N)S2(=O)=O	REAL250004711846	0	30	0.0	-14.95	279.05	3.24	-11.71
CC1=CC=C2C(=C1)NC(=O)N(CC=CCl)S2(=O)=O	REAL250004711847	0	29	0.0	-11.50	274.77	3.25	-8.25
CC1=CC=C2C(=C1)NC(=O)N(CC1(C#N)CC1)S2(=O)=O	REAL250004711848	0	33	0.0	-17.07	289.07	4.33	-12.74
COCC#CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711849	0	34	0.0	-15.52	306.31	2.61	-12.91
CC1=CC=C2C(=C1)NC(=O)N(CC1CC1)S2(=O)=O	REAL250004711850	0	32	0.0	-11.37	276.76	3.64	-7.73
CC(=O)CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711851	0	36	0.0	-17.86	311.27	3.54	-14.32
CC1=CC=C2C(=C1)NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711852	0	38	0.0	-10.92	305.42	4.59	-6.33
CC1=CC=C2C(=C1)NC(=O)N(CC(F)F)S2(=O)=O	REAL250004711853	0	28	0.0	-15.13	251.51	2.40	-12.73
C=C(CC)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711854	0	35	0.0	-10.52	294.68	4.21	-6.31
CC1=CC=C2C(=C1)NC(=O)N(CC(C)(C)O)S2(=O)=O	REAL250004711855	0	35	0.0	-12.69	285.58	1.10	-11.59
CC#CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711856	0	33	0.0	-12.55	294.18	4.32	-8.23
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)(C)O)S2(=O)=O	REAL250004711857	0	38	0.0	-11.89	314.96	0.88	-11.01
CC1=CC=C2C(=C1)NC(=O)N(CC1CCOC1)S2(=O)=O	REAL250004711858	0	36	0.0	-11.62	294.74	2.04	-9.58
CC1=CC=C2C(=C1)NC(=O)N(CCF)S2(=O)=O	REAL250004711859	0	28	0.0	-11.08	251.66	2.22	-8.86
CCC=CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711860	0	38	0.0	-11.18	322.15	5.03	-6.15
COC(C)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711861	0	35	0.0	-12.32	294.32	3.00	-9.32
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)(C)O)S2(=O)=O	REAL250004711862	0	38	0.0	-11.89	314.96	0.88	-11.01
CCCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711863	0	37	0.0	-11.17	309.57	4.41	-6.76
CC1=CC=C2C(=C1)NC(=O)N(CCCC(C)O)S2(=O)=O	REAL250004711864	0	38	0.0	-13.56	319.88	1.12	-12.44
CC1=CC=C2C(=C1)NC(=O)N(CCCC#N)S2(=O)=O	REAL250004711865	0	32	0.0	-17.31	287.45	3.36	-13.95
CC1=CC=C2C(=C1)NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711866	0	38	0.0	-10.92	305.42	4.59	-6.33
COCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711867	0	35	0.0	-13.04	300.24	1.92	-11.12
CC1=CC=C2C(=C1)NC(=O)N(CC1CCCC1)S2(=O)=O	REAL250004711868	0	38	0.0	-10.92	305.42	4.59	-6.33
COCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711869	0	32	0.0	-13.01	274.69	2.18	-10.83
C=CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711870	0	32	0.0	-11.27	279.38	3.41	-7.86
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)(C)C)S2(=O)=O	REAL250004711871	0	40	0.0	-10.92	321.80	4.52	-6.40
CC1=CC=C2C(=C1)NC(=O)N(CCC1CC1)S2(=O)=O	REAL250004711872	0	35	0.0	-11.22	298.17	4.41	-6.81
CC1=CC=C2C(=C1)NC(=O)N(CC(=O)C(C)C)S2(=O)=O	REAL250004711873	0	36	0.0	-16.89	309.79	3.62	-13.27
CC1=CC=C2C(=C1)NC(=O)N(CCC1CC1)S2(=O)=O	REAL250004711874	0	35	0.0	-11.22	298.17	4.41	-6.81
C=C(C)CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711875	0	35	0.0	-11.08	300.99	4.07	-7.01
CC1=CC=C2C(=C1)NC(=O)N(C1CCOC1)S2(=O)=O	REAL250004711876	0	33	0.0	-11.55	273.65	1.23	-10.32
CC1=CC=C2C(=C1)NC(=O)N(CC1(C)CCC1)S2(=O)=O	REAL250004711877	0	38	0.0	-10.45	297.97	4.34	-6.11
CC1=CC=C2C(=C1)NC(=O)N(CN1C=CC=N1)S2(=O)=O	REAL250004711878	0	32	0.0	-15.13	286.09	2.85	-12.28
CCOCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711879	0	35	0.0	-12.92	296.55	3.13	-9.79
C#CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711880	0	30	0.0	-12.01	272.35	3.37	-8.64
COCC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711881	0	34	0.0	-20.46	301.67	2.37	-18.09
CC1=CC=C2C(=C1)NC(=O)N(CC(C)O)S2(=O)=O	REAL250004711882	0	32	0.0	-12.46	273.71	0.59	-11.87
CC1=CC=C2C(=C1)NC(=O)N(CC1=CNN=C1)S2(=O)=O	REAL250004711883	0	32	0.0	-13.67	284.83	1.60	-12.07
COC(C)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711884	0	35	0.0	-12.32	294.32	3.00	-9.32
COCCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711885	0	38	0.0	-12.17	321.74	2.70	-9.47
CC1=CC=C2C(=C1)NC(=O)N(CCCCF)S2(=O)=O	REAL250004711886	0	34	0.0	-11.91	294.66	3.77	-8.14
CC1=CC=C2C(=C1)NC(=O)N(C[C@H](O)CC#N)S2(=O)=O	REAL250004711887	0	33	0.0	-19.96	293.13	1.33	-18.63
CCOCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711888	0	32	0.0	-12.33	273.88	0.65	-11.68
C=C(C)CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711889	0	35	0.0	-11.08	300.99	4.07	-7.01
CC1=CC=C2C(=C1)NC(=O)N(CC1=NNC=C1)S2(=O)=O	REAL250004711890	0	32	0.0	-15.79	284.89	1.49	-14.30
CC1=CC=C2C(=C1)NC(=O)N(CC1=NNN=C1)S2(=O)=O	REAL250004711891	0	31	0.0	-14.13	278.72	0.18	-13.95
CC1=CC=C2C(=C1)NC(=O)N(CC1=CNN=N1)S2(=O)=O	REAL250004711891	1	31	0.0	-18.11	278.83	0.25	-17.86
CCOC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711892	0	34	0.0	-15.94	301.26	3.24	-12.70
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)O)S2(=O)=O	REAL250004711893	0	35	0.0	-12.00	298.38	0.33	-11.67
C=CCCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711894	0	38	0.0	-11.26	322.38	4.97	-6.29
CSCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711895	0	29	0.0	-11.58	263.67	2.39	-9.19
C#CCOCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711896	0	31	0.0	-14.22	281.14	1.21	-13.01
C=CCOCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711897	0	36	0.0	-13.24	309.45	3.71	-9.53
COC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711898	0	31	0.0	-16.12	279.40	2.32	-13.80
CC1=CC=C2C(=C1)NC(=O)N(CC1=NNC=C1)S2(=O)=O	REAL250004711899	0	32	0.0	-15.79	284.89	1.49	-14.30
CC(C)=CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711900	0	35	0.0	-11.49	296.99	4.07	-7.42
C#CCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711901	0	33	0.0	-13.14	293.85	4.15	-8.99
CCCC(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711902	0	36	0.0	-17.22	310.45	3.77	-13.45
CC1=CC=C2C(=C1)NC(=O)N(CC(=O)N(C)C)S2(=O)=O	REAL250004711903	0	35	0.0	-19.56	300.94	1.73	-17.83
CC1=CC=C2C(=C1)NC(=O)N(CC1=NOC=C1)S2(=O)=O	REAL250004711904	0	31	0.0	-15.94	279.91	2.39	-13.55
CC1=CC=C2C(=C1)NC(=O)N(COC1CCC1)S2(=O)=O	REAL250004711905	0	36	0.0	-12.13	301.60	2.13	-10.00
CC1=CC=C2C(=C1)NC(=O)N(CCCC(C)C)S2(=O)=O	REAL250004711906	0	40	0.0	-11.10	327.14	4.91	-6.19
CC1=CC=C2C(=C1)NC(=O)N(CC(C)O)S2(=O)=O	REAL250004711907	0	32	0.0	-12.46	273.71	0.59	-11.87
CCC(O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711908	0	35	0.0	-12.44	293.31	1.62	-10.82
CCCC(O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711909	0	38	0.0	-12.61	315.79	2.23	-10.38
CC1=CC=C2C(=C1)NC(=O)N(CC(O)C(C)C)S2(=O)=O	REAL250004711910	0	38	0.0	-11.96	311.15	1.90	-10.06
CC1=CC=C2C(=C1)NC(=O)N(CC1(O)CCC1)S2(=O)=O	REAL250004711911	0	36	0.0	-11.57	294.42	1.79	-9.78
CCC(CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O)OC	REAL250004711912	0	38	0.0	-12.04	315.01	3.56	-8.48
CC1=CC=C2C(=C1)NC(=O)N(C[C@H]1C[C@@H](O)C1)S2(=O)=O	REAL250004711913	0	36	0.0	-12.44	302.27	0.72	-11.72
CC1=CC=C2C(=C1)NC(=O)N(CC1=CCCC1)S2(=O)=O	REAL250004711914	0	36	0.0	-10.95	301.76	4.82	-6.13
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)(C)O)S2(=O)=O	REAL250004711915	0	38	0.0	-11.89	314.96	0.88	-11.01
CC1=CC=C2C(=C1)NC(=O)N(CC1CCC1)S2(=O)=O	REAL250004711916	0	35	0.0	-11.02	290.86	4.23	-6.79
C=CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711917	0	32	0.0	-11.27	279.38	3.41	-7.86
C=C(Cl)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711918	0	29	0.0	-11.74	269.71	3.29	-8.45
CCC(CC)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711919	0	40	0.0	-10.63	315.45	5.00	-5.63
CC(=O)OCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711920	0	34	0.0	-14.70	297.96	3.67	-11.03
CC1=CC=C2C(=C1)NC(=O)N(CC(O)C(C)C)S2(=O)=O	REAL250004711921	0	38	0.0	-11.96	311.15	1.90	-10.06
CC1=CC=C2C(=C1)NC(=O)N(CC(C)(C)CO)S2(=O)=O	REAL250004711922	0	38	0.0	-12.46	299.14	0.80	-11.66
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)O)S2(=O)=O	REAL250004711923	0	35	0.0	-12.00	298.38	0.33	-11.67
CC1=CC=C2C(=C1)NC(=O)N(CCCC#N)S2(=O)=O	REAL250004711924	0	32	0.0	-17.31	287.45	3.36	-13.95
C#CCOCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711925	0	34	0.0	-15.29	302.33	3.67	-11.62
CC1=CC=C2C(=C1)NC(=O)N(CC1=NNC=N1)S2(=O)=O	REAL250004711926	0	31	0.0	-18.35	279.59	2.20	-16.15
CC1=CC=C2C(=C1)NC(=O)N(CC1=NN=CN1)S2(=O)=O	REAL250004711926	1	31	0.0	-19.49	278.94	2.58	-16.91
CC1=CC=C2C(=C1)NC(=O)N(CC1CC=CC1)S2(=O)=O	REAL250004711927	0	36	0.0	-11.22	296.68	4.53	-6.69
CC(C)=CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711928	0	38	0.0	-11.33	317.55	4.79	-6.54
CC1=CC=C2C(=C1)NC(=O)N(CCC1CCC1)S2(=O)=O	REAL250004711929	0	38	0.0	-11.07	314.75	4.93	-6.14
CC1=CC=C2C(=C1)NC(=O)N(CC1(C)COC1)S2(=O)=O	REAL250004711930	0	36	0.0	-11.46	291.46	2.44	-9.02
CCCOCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711931	0	35	0.0	-12.32	296.85	1.46	-10.86
CCCOCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711932	0	35	0.0	-12.32	296.85	1.46	-10.86
C=CCOCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711933	0	33	0.0	-12.57	288.26	1.25	-11.32
CC1=CC=C2C(=C1)NC(=O)N(COCC(C)C)S2(=O)=O	REAL250004711934	0	38	0.0	-12.06	316.43	2.15	-9.91
CC1=CC=C2C(=C1)NC(=O)N(CCCC1CC1)S2(=O)=O	REAL250004711935	0	38	0.0	-11.34	319.67	5.19	-6.15
C=CC=CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711936	0	36	0.0	-11.49	314.63	4.83	-6.66
CC1=CC=C2C(=C1)NC(=O)N(CC(=O)N(C)C)S2(=O)=O	REAL250004711937	0	35	0.0	-19.56	300.94	1.73	-17.83
CC1=CC=C2C(=C1)NC(=O)N(CC1=NOCC1)S2(=O)=O	REAL250004711938	0	33	0.0	-18.59	289.72	1.92	-16.67
CC1=CC=C2C(=C1)NC(=O)N(CC1CCC1)S2(=O)=O	REAL250004711939	0	35	0.0	-11.02	290.86	4.23	-6.79
CC(C#N)=CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711940	0	33	0.0	-14.51	296.52	3.76	-10.75
CC1=CC=C2C(=C1)NC(=O)N(CCOC1CC1)S2(=O)=O	REAL250004711941	0	36	0.0	-13.32	307.71	3.82	-9.50
CC[C@@H]1C[C@H]1CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711942	0	38	0.0	-11.29	319.52	5.09	-6.20
CC1=CC=C2C(=C1)NC(=O)N(CCC(C)F)S2(=O)=O	REAL250004711943	0	34	0.0	-12.33	293.93	3.69	-8.64
CC(=O)OCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711944	0	31	0.0	-15.73	271.13	2.48	-13.25
CC1=CC=C2C(=C1)NC(=O)N(C1COC1)S2(=O)=O	REAL250004711945	0	30	0.0	-11.40	253.41	0.60	-10.80
CC1=CC=C2C(=C1)NC(=O)N(C1CCC1)S2(=O)=O	REAL250004711946	0	32	0.0	-11.37	262.63	3.49	-7.88
CC1=CC=C2C(=C1)NC(=O)N(C(F)CO)S2(=O)=O	REAL250004711947	0	29	0.0	-15.34	252.81	0.59	-14.75
C=C(C)CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711948	0	38	0.0	-11.51	322.23	4.84	-6.67
CC1=CC=C2C(=C1)NC(=O)N(CCOC1CC1)S2(=O)=O	REAL250004711949	0	36	0.0	-13.32	307.71	3.82	-9.50
CC1=CC=C2C(=C1)NC(=O)N(CC1=NON=C1)S2(=O)=O	REAL250004711950	0	30	0.0	-16.33	276.62	1.12	-15.21
C=C(Cl)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711951	0	29	0.0	-11.74	269.71	3.29	-8.45
CCC(C)CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711952	0	40	0.0	-11.00	323.86	4.79	-6.21
CC1=CC=C2C(=C1)NC(=O)N(CC1CC13CC3)S2(=O)=O	REAL250004711953	0	36	0.0	-11.41	309.23	5.13	-6.28
C=C(C)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711954	0	32	0.0	-10.75	275.19	3.30	-7.45
CC1=CC=C2C(=C1)NC(=O)N(CC#CC1CC1)S2(=O)=O	REAL250004711955	0	34	0.0	-14.16	304.62	5.13	-9.03
CC1=CC=C2C(=C1)NC(=O)N(CC(O)CF)S2(=O)=O	REAL250004711956	0	32	0.0	-14.90	279.11	0.98	-13.92
CC1=CC=C2C(=C1)NC(=O)N(CC1CCCO1)S2(=O)=O	REAL250004711957	0	36	0.0	-13.72	298.20	3.46	-10.26
CC1=CC=C2C(=C1)NC(=O)N(CC1=CNN=C1)S2(=O)=O	REAL250004711958	0	32	0.0	-13.67	284.83	1.60	-12.07
C=CCOCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711959	0	36	0.0	-13.24	309.45	3.71	-9.53
CC1=CC=C2C(=C1)NC(=O)N(CCC1(C)CC1)S2(=O)=O	REAL250004711960	0	38	0.0	-11.11	314.51	4.74	-6.37
CC1=CC=C2C(=C1)NC(=O)N(CC1CC(F)C1)S2(=O)=O	REAL250004711961	0	35	0.0	-12.96	297.64	4.29	-8.67
CC1=CC=C2C(=C1)NC(=O)N(CC1C=CCC1)S2(=O)=O	REAL250004711962	0	36	0.0	-10.99	296.08	4.53	-6.46
C=CCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711963	0	35	0.0	-11.39	300.88	4.19	-7.20
CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711964	0	31	0.0	-11.29	266.56	2.84	-8.45
COCCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711965	0	35	0.0	-13.04	300.24	1.92	-11.12
CC(=O)C(=O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711966	0	32	0.0	-14.27	292.05	2.07	-12.20
CCC=CCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711967	0	35	0.0	-11.36	300.65	4.27	-7.09
CC=CCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711968	0	35	0.0	-11.31	301.09	4.27	-7.04
CC=C(C)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711969	0	35	0.0	-10.92	293.49	4.07	-6.85
CC1=CC=C2C(=C1)NC(=O)N(CCSC#N)S2(=O)=O	REAL250004711970	0	30	0.0	-13.34	289.53	2.96	-10.38
CC1=CC=C2C(=C1)NC(=O)N(CC#CCO)S2(=O)=O	REAL250004711971	0	31	0.0	-16.93	284.05	0.21	-16.72
C=C(CO)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711972	0	33	0.0	-12.21	282.76	0.27	-11.94
CC1=CC=C2C(=C1)NC(=O)N(CC1CC1)S2(=O)=O	REAL250004711973	0	32	0.0	-11.37	276.76	3.64	-7.73
C=CCSCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711974	0	33	0.0	-11.79	300.54	3.91	-7.88
CCCOCCN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711975	0	38	0.0	-12.83	317.98	3.94	-8.89
CCCC(O)CN1C(=O)NC2=CC(C)=CC=C2S1(=O)=O	REAL250004711976	0	38	0.0	-12.61	315.79	2.23	-10.38
CC1=CC=C2C(=C1)NC(=O)N(CC1CC1)S2(=O)=O	REAL250004711977	0	32	0.0	-11.37	276.76	3.64	-7.73
C=C1CC(CN2C(=O)NC3=CC(C)=CC=C3S2(=O)=O)C1	REAL250004711978	0	36	0.0	-11.33	304.40	4.65	-6.68
CNC(=O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711979	0	27	0.0	-20.98	265.76	0.15	-20.83
N#CCCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711980	0	30	0.0	-16.93	291.04	4.43	-12.50
C#CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711981	0	22	0.0	-14.15	232.98	2.89	-11.26
COCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711982	0	24	0.0	-13.20	232.16	0.27	-12.93
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCCO	REAL250004711983	0	27	0.0	-15.10	260.11	-0.21	-15.31
C=C(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711984	0	27	0.0	-11.78	260.03	3.58	-8.20
CCOCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711985	0	30	0.0	-13.47	280.31	3.10	-10.37
NC(=O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711986	0	24	0.0	-20.80	243.83	-1.33	-22.13
N#CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711987	0	21	0.0	-17.45	226.55	2.12	-15.33
CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711988	0	26	0.0	-12.20	248.69	3.13	-9.07
COC(=O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711989	0	26	0.0	-17.61	261.61	2.65	-14.96
C=CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711990	0	24	0.0	-12.53	240.00	2.94	-9.59
CC(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711991	0	29	0.0	-11.73	263.42	3.65	-8.08
N#CCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711992	0	27	0.0	-18.81	269.54	3.65	-15.16
N#CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711993	0	24	0.0	-14.77	248.04	2.87	-11.90
C=C(Cl)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711994	0	24	0.0	-13.80	255.14	3.43	-10.37
CC(=O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711995	0	25	0.0	-18.94	250.85	2.50	-16.44
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCO	REAL250004711996	0	24	0.0	-14.23	236.20	-0.20	-14.43
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004711997	0	26	0.0	-14.90	262.07	2.97	-11.93
CC(C)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711998	0	32	0.0	-12.00	287.76	4.41	-7.59
CC(=O)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004711999	0	28	0.0	-14.53	271.78	3.02	-11.51
CCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712000	0	29	0.0	-12.15	270.18	3.91	-8.24
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC=CCl	REAL250004712001	0	24	0.0	-13.05	256.88	3.54	-9.51
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004712002	0	26	0.0	-15.77	262.09	2.71	-13.06
COCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712003	0	27	0.0	-13.52	258.45	2.14	-11.38
C=CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712004	0	24	0.0	-12.53	240.00	2.94	-9.59
NC(=O)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712005	0	27	0.0	-16.19	264.87	-0.83	-17.02
C[NH+](C)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712006	0	32	1.0	-42.07	285.15	3.68	-38.39
CN(C)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712006	1	31	0.0	-12.06	282.52	1.20	-10.86
COCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712007	0	27	0.0	-13.52	258.45	2.14	-11.38
CC(C)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712008	0	32	0.0	-12.00	287.76	4.41	-7.59
CCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712009	0	29	0.0	-12.15	270.18	3.91	-8.24
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004712010	0	33	0.0	-11.75	287.13	4.96	-6.79
COCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712011	0	30	0.0	-14.06	282.36	2.20	-11.86
CCCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712012	0	32	0.0	-12.07	291.69	4.69	-7.38
CCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712013	0	29	0.0	-12.15	270.18	3.91	-8.24
CC(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712014	0	29	0.0	-11.73	263.42	3.65	-8.08
CCOCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712015	0	30	0.0	-13.47	280.31	3.10	-10.37
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1C1C=CCCC1	REAL250004712016	0	31	0.0	-12.13	277.70	4.75	-7.38
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC(O)CO	REAL250004712017	0	28	0.0	-17.72	268.69	-2.48	-20.20
N#CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712018	0	21	0.0	-17.45	226.55	2.12	-15.33
CCC(=O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712019	0	28	0.0	-18.95	271.16	3.34	-15.61
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCCCO	REAL250004712020	0	30	0.0	-13.82	281.61	0.57	-13.25
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=CC=NO1	REAL250004712021	0	26	0.0	-14.90	262.07	2.97	-11.93
O=C(CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O)C1CC1	REAL250004712022	0	29	0.0	-18.59	281.96	4.11	-14.48
C=CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712023	0	24	0.0	-12.53	240.00	2.94	-9.59
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC(F)F	REAL250004712024	0	23	0.0	-16.56	236.16	2.72	-13.84
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCCO	REAL250004712025	0	27	0.0	-15.10	260.11	-0.21	-15.31
CC#CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712026	0	25	0.0	-14.83	254.81	3.85	-10.98
C=CCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712027	0	30	0.0	-12.31	283.00	4.47	-7.84
CCCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712028	0	32	0.0	-12.07	291.69	4.69	-7.38
C=CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712029	0	27	0.0	-12.30	261.50	3.69	-8.61
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCO	REAL250004712030	0	24	0.0	-14.23	236.20	-0.20	-14.43
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004712031	0	33	0.0	-11.75	287.13	4.96	-6.79
COC(=O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712032	0	26	0.0	-17.61	261.61	2.65	-14.96
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004712033	0	30	0.0	-11.94	275.24	4.45	-7.49
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCF	REAL250004712034	0	23	0.0	-12.10	233.78	2.51	-9.59
C=C(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712035	0	27	0.0	-11.78	260.03	3.58	-8.20
CCC(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712036	0	32	0.0	-11.70	281.66	4.28	-7.42
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCCF	REAL250004712037	0	26	0.0	-14.04	255.28	3.27	-10.77
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CC1	REAL250004712038	0	27	0.0	-12.39	258.87	3.94	-8.45
C#CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712039	0	25	0.0	-12.79	254.47	3.65	-9.14
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O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC=CCl	REAL250004712041	0	24	0.0	-13.05	256.88	3.54	-9.51
N#CC1(CN2C(=O)C3=C(Cl)C=CC=C3S2(=O)=O)CC1	REAL250004712042	0	28	0.0	-19.87	276.17	4.08	-15.79
COCC#CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712043	0	29	0.0	-16.04	288.44	2.91	-13.13
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CC1	REAL250004712044	0	27	0.0	-12.39	258.87	3.94	-8.45
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004712045	0	33	0.0	-11.75	287.13	4.96	-6.79
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC(F)F	REAL250004712046	0	23	0.0	-16.56	236.16	2.72	-13.84
C=C(CC)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712047	0	30	0.0	-11.67	280.22	4.33	-7.34
CC(C)(O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712048	0	30	0.0	-13.14	270.57	1.09	-12.05
CC#CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712049	0	28	0.0	-13.27	276.30	4.61	-8.66
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCF	REAL250004712050	0	23	0.0	-12.10	233.78	2.51	-9.59
CCC=CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712051	0	33	0.0	-12.20	304.27	5.32	-6.88
COC(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712052	0	30	0.0	-12.75	278.67	2.85	-9.90
CCCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712053	0	32	0.0	-12.07	291.69	4.69	-7.38
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O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004712055	0	33	0.0	-11.75	287.13	4.96	-6.79
COCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712056	0	30	0.0	-14.06	282.36	2.20	-11.86
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CCCC1	REAL250004712057	0	33	0.0	-11.75	287.13	4.96	-6.79
COCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712058	0	27	0.0	-13.52	258.45	2.14	-11.38
C=CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712059	0	27	0.0	-12.30	261.50	3.69	-8.61
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCC1CC1	REAL250004712060	0	30	0.0	-12.05	280.30	4.70	-7.35
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCC1CC1	REAL250004712061	0	30	0.0	-12.05	280.30	4.70	-7.35
C=C(C)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712062	0	30	0.0	-11.98	283.15	4.36	-7.62
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1C1CCOC1	REAL250004712063	0	28	0.0	-12.59	256.95	1.64	-10.95
CC1(CN2C(=O)C3=C(Cl)C=CC=C3S2(=O)=O)CCC1	REAL250004712064	0	33	0.0	-11.34	282.80	4.90	-6.44
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CN1C=CC=N1	REAL250004712065	0	27	0.0	-15.32	268.26	3.21	-12.11
CCOCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712066	0	30	0.0	-13.47	280.31	3.10	-10.37
C#CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712067	0	25	0.0	-12.79	254.47	3.65	-9.14
CC(O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712068	0	27	0.0	-13.46	256.95	0.32	-13.14
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004712069	0	27	0.0	-15.33	266.95	1.88	-13.45
COC(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712070	0	30	0.0	-12.75	278.67	2.85	-9.90
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCCCF	REAL250004712071	0	29	0.0	-12.96	276.78	4.05	-8.91
CCOCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712072	0	27	0.0	-13.19	254.02	1.25	-11.94
C=C(C)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712073	0	30	0.0	-11.98	283.15	4.36	-7.62
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004712074	0	27	0.0	-16.12	267.01	1.79	-14.33
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=NNN=C1	REAL250004712075	0	26	0.0	-14.60	260.91	0.49	-14.11
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=CNN=N1	REAL250004712075	1	26	0.0	-17.71	261.02	0.56	-17.15
CC(O)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712076	0	30	0.0	-12.86	280.49	0.63	-12.23
C=CCCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712077	0	33	0.0	-12.29	304.50	5.25	-7.04
CSCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712078	0	24	0.0	-12.06	248.59	2.72	-9.34
C#CCOCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712079	0	26	0.0	-15.38	259.86	1.79	-13.59
COC(=O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712080	0	26	0.0	-17.61	261.61	2.65	-14.96
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=NNC=C1	REAL250004712081	0	27	0.0	-16.12	267.01	1.79	-14.33
CC(C)=CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712082	0	30	0.0	-12.55	279.37	4.37	-8.18
C#CCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712083	0	28	0.0	-14.19	275.97	4.43	-9.76
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=NOC=C1	REAL250004712084	0	26	0.0	-15.77	262.09	2.71	-13.06
CC(O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712085	0	27	0.0	-13.46	256.95	0.32	-13.14
CCC(O)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712086	0	30	0.0	-13.34	277.70	1.15	-12.19
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=CCCC1	REAL250004712087	0	31	0.0	-12.15	286.19	5.06	-7.09
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CCC1	REAL250004712088	0	30	0.0	-11.94	275.24	4.45	-7.49
C=CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712089	0	27	0.0	-12.30	261.50	3.69	-8.61
C=C(Cl)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712090	0	24	0.0	-13.80	255.14	3.43	-10.37
CC(O)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712091	0	30	0.0	-12.86	280.49	0.63	-12.23
N#CCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712092	0	27	0.0	-18.81	269.54	3.65	-15.16
C#CCOCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712093	0	29	0.0	-15.64	286.09	3.63	-12.01
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=NNC=N1	REAL250004712094	0	26	0.0	-19.09	261.72	2.49	-16.60
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=NN=CN1	REAL250004712094	1	26	0.0	-19.38	261.12	2.88	-16.50
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CC=CC1	REAL250004712095	0	31	0.0	-11.98	279.53	5.09	-6.89
CC(C)=CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712096	0	33	0.0	-12.02	300.48	5.11	-6.91
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCC1CCC1	REAL250004712097	0	33	0.0	-11.86	296.92	5.21	-6.65
CCCOCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712098	0	30	0.0	-13.05	275.57	2.06	-10.99
CCCOCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712099	0	30	0.0	-13.05	275.57	2.06	-10.99
C=CCOCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712100	0	28	0.0	-13.29	266.98	1.83	-11.46
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CCCC1CC1	REAL250004712101	0	33	0.0	-12.22	301.80	5.48	-6.74
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CC(C#N)=CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712104	0	28	0.0	-15.65	278.65	4.06	-11.59
CC[C@@H]1C[C@H]1CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712105	0	33	0.0	-11.99	301.65	5.39	-6.60
CC(F)CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712106	0	29	0.0	-12.37	276.04	3.98	-8.39
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O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1C1CCC1	REAL250004712110	0	27	0.0	-12.08	248.01	3.56	-8.52
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1C(F)CO	REAL250004712111	0	24	0.0	-15.85	237.37	0.37	-15.48
C=C(C)CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712112	0	33	0.0	-12.33	304.64	5.14	-7.19
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=NON=C1	REAL250004712113	0	25	0.0	-19.81	258.74	1.41	-18.40
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC[N+](=O)[O-]	REAL250004712114	0	25	0.0	-13.72	256.29	2.77	-10.95
C=C(Cl)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712115	0	24	0.0	-13.80	255.14	3.43	-10.37
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CC12CC2	REAL250004712116	0	31	0.0	-12.45	291.35	5.43	-7.02
C=C(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712117	0	27	0.0	-11.78	260.03	3.58	-8.20
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC#CC1CC1	REAL250004712118	0	29	0.0	-14.92	286.74	5.43	-9.49
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC(O)CF	REAL250004712119	0	27	0.0	-16.80	263.89	0.69	-16.11
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1=CNN=C1	REAL250004712120	0	27	0.0	-15.33	266.95	1.88	-13.45
CC1(CCN2C(=O)C3=C(Cl)C=CC=C3S2(=O)=O)CC1	REAL250004712121	0	33	0.0	-11.98	296.64	5.04	-6.94
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1C=CCC1	REAL250004712122	0	31	0.0	-12.47	279.32	4.83	-7.64
C=CCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712123	0	30	0.0	-12.31	283.00	4.47	-7.84
CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712124	0	26	0.0	-12.20	248.69	3.13	-9.07
COCCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712125	0	30	0.0	-14.06	282.36	2.20	-11.86
CCC=CCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712126	0	30	0.0	-12.45	282.77	4.56	-7.89
CC=CCCN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712127	0	30	0.0	-12.26	283.21	4.55	-7.71
CC=C(C)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712128	0	30	0.0	-11.84	279.90	4.37	-7.47
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC#CCO	REAL250004712129	0	26	0.0	-18.18	266.19	0.51	-17.67
C=C(CO)CN1C(=O)C2=C(Cl)C=CC=C2S1(=O)=O	REAL250004712130	0	28	0.0	-13.34	269.51	0.43	-12.91
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CC1	REAL250004712131	0	27	0.0	-12.39	258.87	3.94	-8.45
O=C1C2=C(Cl)C=CC=C2S(=O)(=O)N1CC1CC1	REAL250004712132	0	27	0.0	-12.39	258.87	3.94	-8.45
C=C1CC(CN2C(=O)C3=C(Cl)C=CC=C3S2(=O)=O)C1	REAL250004712133	0	31	0.0	-12.22	288.67	4.95	-7.27
CNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712134	0	35	0.0	-18.32	283.12	-0.24	-18.56
CCNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712135	0	38	0.0	-17.83	304.61	0.60	-17.23
CC(C)OCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712136	0	41	0.0	-12.48	315.18	3.96	-8.52
O=C1N2CCCCC2CS(=O)(=O)N1CCCO	REAL250004712137	0	35	0.0	-14.72	276.16	-0.51	-15.23
C=C(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712138	0	35	0.0	-11.29	271.30	3.33	-7.96
CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712139	0	38	0.0	-12.67	294.85	3.23	-9.44
CCOC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712140	0	37	0.0	-15.55	300.83	3.18	-12.37
NC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712141	0	32	0.0	-18.06	261.18	-1.71	-19.77
COC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712142	0	34	0.0	-15.77	278.97	2.26	-13.51
CC(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712143	0	37	0.0	-11.70	279.10	3.09	-8.61
N#CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712144	0	35	0.0	-16.89	285.59	3.34	-13.55
CN(C)C(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712145	0	38	0.0	-18.77	301.30	1.66	-17.11
C=C(Cl)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712146	0	32	0.0	-12.03	270.16	3.04	-8.99
CC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712147	0	33	0.0	-16.32	268.20	2.12	-14.20
O=C1N(CC2=CC=NO2)S(=O)(=O)CC2CCCCN12	REAL250004712148	0	34	0.0	-14.81	277.43	2.66	-12.15
CC(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712149	0	40	0.0	-12.01	303.80	4.10	-7.91
CC1=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=NO1	REAL250004712150	0	37	0.0	-17.54	300.51	3.24	-14.30
O=C1N(CC2CCCO2)S(=O)(=O)CC2CCCCN12	REAL250004712151	0	39	0.0	-12.95	296.60	3.47	-9.48
C#CCNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712152	0	37	0.0	-17.56	310.38	1.10	-16.46
CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712153	0	37	0.0	-12.22	286.23	3.60	-8.62
CC1=NOC(CN2C(=O)N3CCCCC3CS2(=O)=O)=C1	REAL250004712154	0	37	0.0	-15.20	299.40	3.26	-11.94
O=C1N(CC=CCl)S(=O)(=O)CC2CCCCN12	REAL250004712155	0	32	0.0	-12.07	274.43	3.20	-8.87
O=C1N(CC2=NOC=C2)S(=O)(=O)CC2CCCCN12	REAL250004712156	0	34	0.0	-15.15	278.88	2.41	-12.74
COCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712157	0	35	0.0	-12.86	273.06	2.27	-10.59
O=C1N(CC2CCCO2)S(=O)(=O)CC2CCCCN12	REAL250004712158	0	39	0.0	-12.95	296.60	3.47	-9.48
COCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712159	0	35	0.0	-12.86	273.06	2.27	-10.59
O=C1N(CC2=CC=CC=N2)S(=O)(=O)CC2CCCCN12	REAL250004712160	0	37	0.0	-15.05	294.95	3.44	-11.61
CC(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712161	0	40	0.0	-12.01	303.80	4.10	-7.91
CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712162	0	37	0.0	-12.22	286.23	3.60	-8.62
CCCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712163	0	43	0.0	-12.11	329.23	5.16	-6.95
O=C1N(CC2CCCC2)S(=O)(=O)CC2CCCCN12	REAL250004712164	0	41	0.0	-11.59	303.18	4.82	-6.77
CCCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712165	0	43	0.0	-12.11	329.23	5.16	-6.95
CCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712166	0	40	0.0	-12.12	307.73	4.38	-7.74
CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712167	0	37	0.0	-12.22	286.23	3.60	-8.62
CN1C=CN=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712168	0	38	0.0	-17.10	293.60	3.89	-13.21
CC(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712169	0	37	0.0	-11.70	279.10	3.09	-8.61
O=C1N(CC2=CC=CC=N2)S(=O)(=O)CC2CCCCN12	REAL250004712170	0	37	0.0	-15.05	294.95	3.44	-11.61
CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712171	0	38	0.0	-12.67	294.85	3.23	-9.44
O=C1N2CCCCC2CS(=O)(=O)N1CCN1C=CC=N1	REAL250004712172	0	38	0.0	-18.09	303.54	3.34	-14.75
O=C1N2CCCCC2CS(=O)(=O)N1C1C=CCCC1	REAL250004712173	0	39	0.0	-12.20	293.00	4.36	-7.84
CCC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712174	0	36	0.0	-16.08	288.50	2.95	-13.13
O=C1N2CCCCC2CS(=O)(=O)N1CCN1C=NC=N1	REAL250004712175	0	37	0.0	-17.22	300.39	4.49	-12.73
C[Si](C)(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712176	0	40	0.0	-12.05	305.47	6.63	-5.42
O=C1N(CCOCCO)S(=O)(=O)CC2CCCCN12	REAL250004712177	0	39	0.0	-15.61	306.22	0.09	-15.52
O=C1N(CC2=CC=NO2)S(=O)(=O)CC2CCCCN12	REAL250004712178	0	34	0.0	-14.81	277.43	2.66	-12.15
O=C(CN1C(=O)N2CCCCC2CS1(=O)=O)C1CC1	REAL250004712179	0	37	0.0	-16.01	299.29	3.72	-12.29
CC(C)C(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712180	0	39	0.0	-15.62	309.37	3.57	-12.05
O=C1N2CCCCC2CS(=O)(=O)N1CCCO	REAL250004712181	0	35	0.0	-14.72	276.16	-0.51	-15.23
CSCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712182	0	38	0.0	-13.52	309.47	4.06	-9.46
CC1=CN=C(CN2C(=O)N3CCCCC3CS2(=O)=O)O1	REAL250004712183	0	37	0.0	-18.24	300.99	0.68	-17.56
CN1N=CN=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712184	0	37	0.0	-15.84	291.64	3.48	-12.36
CC1(CN2C(=O)N3CCCCC3CS2(=O)=O)COC1	REAL250004712185	0	39	0.0	-12.04	295.95	1.51	-10.53
CCSCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712186	0	38	0.0	-13.14	309.44	4.15	-8.99
O=C1N(CC2CCOC2)S(=O)(=O)CC2CCCCN12	REAL250004712187	0	39	0.0	-12.97	292.20	2.37	-10.60
CC#CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712188	0	33	0.0	-15.00	272.25	3.50	-11.50
C=CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712189	0	38	0.0	-12.19	299.04	4.16	-8.03
CCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712190	0	40	0.0	-12.12	307.73	4.38	-7.74
C=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712191	0	35	0.0	-12.48	277.55	3.38	-9.10
COC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712192	0	34	0.0	-15.77	278.97	2.26	-13.51
CCOC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712193	0	37	0.0	-15.55	300.83	3.18	-12.37
O=C1N(CC2CCC2)S(=O)(=O)CC2CCCCN12	REAL250004712194	0	38	0.0	-11.50	289.03	4.10	-7.40
CCOCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712195	0	41	0.0	-13.70	320.26	2.85	-10.85
O=C1N2CCCCC2CS(=O)(=O)N1CCF	REAL250004712196	0	31	0.0	-12.89	249.83	2.19	-10.70
C=C(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712197	0	35	0.0	-11.29	271.30	3.33	-7.96
O=C1N2CCCCC2CS(=O)(=O)N1CCCF	REAL250004712198	0	34	0.0	-13.38	271.33	2.96	-10.42
O=C1N(CC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004712199	0	35	0.0	-12.66	275.37	3.66	-9.00
C#CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712200	0	33	0.0	-13.65	270.58	3.34	-10.31
N#CC=CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712201	0	33	0.0	-15.08	278.70	3.21	-11.87
CSCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712202	0	38	0.0	-13.52	309.47	4.06	-9.46
O=C1N(CC=CCl)S(=O)(=O)CC2CCCCN12	REAL250004712203	0	32	0.0	-12.07	274.43	3.20	-8.87
N#CC1(CN2C(=O)N3CCCCC3CS2(=O)=O)CC1	REAL250004712204	0	36	0.0	-15.34	289.84	3.83	-11.51
CN1N=CC=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712205	0	38	0.0	-14.41	300.34	2.78	-11.63
COCC#CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712206	0	37	0.0	-16.25	305.89	2.56	-13.69
O=C1N(CC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004712207	0	35	0.0	-12.66	275.37	3.66	-9.00
C=C(CC)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712208	0	38	0.0	-11.00	291.92	4.09	-6.91
CN1C=C(CN2C(=O)N3CCCCC3CS2(=O)=O)N=N1	REAL250004712209	0	37	0.0	-19.65	300.32	1.56	-18.09
CC#CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712210	0	36	0.0	-14.31	292.40	4.30	-10.01
CC(C)(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712211	0	41	0.0	-13.07	313.11	0.80	-12.27
O=C1N(CC2CCOC2)S(=O)(=O)CC2CCCCN12	REAL250004712212	0	39	0.0	-12.97	292.20	2.37	-10.60
O=C1N2CCCCC2CS(=O)(=O)N1CCF	REAL250004712213	0	31	0.0	-12.89	249.83	2.19	-10.70
CCC=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712214	0	41	0.0	-12.34	320.31	5.01	-7.33
COC(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712215	0	38	0.0	-13.36	293.79	2.95	-10.41
CC(C)(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712216	0	41	0.0	-13.07	313.11	0.80	-12.27
CCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712217	0	40	0.0	-12.12	307.73	4.38	-7.74
N#CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712218	0	35	0.0	-16.89	285.59	3.34	-13.55
COCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712219	0	38	0.0	-13.72	298.41	1.89	-11.83
O=C1N(CC2CCCC2)S(=O)(=O)CC2CCCCN12	REAL250004712220	0	41	0.0	-11.59	303.18	4.82	-6.77
COCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712221	0	35	0.0	-12.86	273.06	2.27	-10.59
C=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712222	0	35	0.0	-12.48	277.55	3.38	-9.10
CC(C)(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712223	0	43	0.0	-11.84	319.97	4.50	-7.34
O=C1N(CCC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004712224	0	38	0.0	-12.20	296.37	4.39	-7.81
CN1N=CC=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712225	0	38	0.0	-14.41	300.34	2.78	-11.63
CC(C)C(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712226	0	39	0.0	-15.62	309.37	3.57	-12.05
C=C(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712227	0	38	0.0	-12.29	298.90	4.03	-8.26
O=C(CN1C(=O)N2CCCCC2CS1(=O)=O)C(F)F	REAL250004712228	0	33	0.0	-16.84	280.26	2.38	-14.46
CN1C=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=N1	REAL250004712229	0	38	0.0	-17.46	306.09	2.79	-14.67
CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712230	0	38	0.0	-12.67	294.85	3.23	-9.44
C#CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712231	0	33	0.0	-13.65	270.58	3.34	-10.31
COCC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712232	0	37	0.0	-18.94	301.24	2.31	-16.63
COCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712233	0	41	0.0	-13.35	319.91	2.67	-10.68
CC(C)(C#N)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712234	0	41	0.0	-14.95	319.25	4.12	-10.83
O=C1N2CCCCC2CS(=O)(=O)N1CCCCF	REAL250004712235	0	37	0.0	-13.07	292.82	3.74	-9.33
CCOCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712236	0	35	0.0	-13.37	273.66	0.63	-12.74
C=C(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712237	0	38	0.0	-12.29	298.90	4.03	-8.26
O=C1N2CCCCC2CS(=O)(=O)N1CCCCCF	REAL250004712238	0	40	0.0	-13.39	314.32	4.52	-8.87
CCOC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712239	0	37	0.0	-15.55	300.83	3.18	-12.37
O=C1N(CCC2=CON=C2)S(=O)(=O)CC2CCCCN12	REAL250004712240	0	37	0.0	-14.23	300.15	3.27	-10.96
CC(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712241	0	38	0.0	-13.25	296.60	0.31	-12.94
C=CCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712242	0	41	0.0	-12.24	320.54	4.94	-7.30
CSCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712243	0	32	0.0	-12.39	264.28	2.39	-10.00
CC1=NC(CN2C(=O)N3CCCCC3CS2(=O)=O)=CO1	REAL250004712244	0	37	0.0	-16.19	300.63	0.44	-15.75
CC1=NOC=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712245	0	37	0.0	-12.27	291.27	3.06	-9.21
C=CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712246	0	39	0.0	-12.68	307.75	3.82	-8.86
CN1N=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=N1	REAL250004712247	0	37	0.0	-18.46	297.92	1.59	-16.87
COC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712248	0	34	0.0	-15.77	278.97	2.26	-13.51
CC(C)=CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712249	0	38	0.0	-12.46	295.70	3.98	-8.48
C#CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712250	0	36	0.0	-13.74	292.02	4.12	-9.62
CCCC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712251	0	39	0.0	-15.90	310.02	3.71	-12.19
CN1N=NC=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712252	0	37	0.0	-13.77	288.63	1.39	-12.38
CN(C)C(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712253	0	38	0.0	-18.77	301.30	1.66	-17.11
O=C1N(CC2=NOC=C2)S(=O)(=O)CC2CCCCN12	REAL250004712254	0	34	0.0	-15.15	278.88	2.41	-12.74
CC1=NOC(CN2C(=O)N3CCCCC3CS2(=O)=O)=C1	REAL250004712255	0	37	0.0	-15.20	299.40	3.26	-11.94
CN1N=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=N1	REAL250004712256	0	37	0.0	-18.46	297.92	1.59	-16.87
CC(C)CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712257	0	43	0.0	-12.01	325.30	4.90	-7.11
CCC(CN1C(=O)N2CCCCC2CS1(=O)=O)OC	REAL250004712258	0	41	0.0	-13.07	310.58	3.62	-9.45
O=C1N(C[C@@H]2C[C@H](O)C2)S(=O)(=O)CC2CCCCN12	REAL250004712259	0	39	0.0	-14.28	298.33	0.96	-13.32
O=C1N(CC2=CCCC2)S(=O)(=O)CC2CCCCN12	REAL250004712260	0	39	0.0	-11.46	297.79	4.73	-6.73
CC(C)(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712261	0	41	0.0	-13.07	313.11	0.80	-12.27
O=C1N(CC2CCC2)S(=O)(=O)CC2CCCCN12	REAL250004712262	0	38	0.0	-11.50	289.03	4.10	-7.40
C=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712263	0	35	0.0	-12.48	277.55	3.38	-9.10
O=C1N(CCOCCO)S(=O)(=O)CC2CCCCN12	REAL250004712264	0	39	0.0	-15.61	306.22	0.09	-15.52
C=C(Cl)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712265	0	32	0.0	-12.03	270.16	3.04	-8.99
CCC(CC)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712266	0	43	0.0	-11.23	314.35	4.98	-6.25
CC(=O)OCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712267	0	37	0.0	-15.91	296.34	3.68	-12.23
CC(C)C(O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712268	0	41	0.0	-11.70	308.33	2.18	-9.52
CC(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712269	0	38	0.0	-13.25	296.60	0.31	-12.94
N#CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712270	0	35	0.0	-16.89	285.59	3.34	-13.55
C#CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712271	0	37	0.0	-14.36	300.63	3.78	-10.58
O=C1N(CC2CC=CC2)S(=O)(=O)CC2CCCCN12	REAL250004712272	0	39	0.0	-11.84	294.86	4.65	-7.19
CC(C)=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712273	0	41	0.0	-12.33	316.94	4.82	-7.51
O=C1N(CCC2CCC2)S(=O)(=O)CC2CCCCN12	REAL250004712274	0	41	0.0	-12.76	310.85	5.18	-7.58
CC1(CN2C(=O)N3CCCCC3CS2(=O)=O)COC1	REAL250004712275	0	39	0.0	-12.04	295.95	1.51	-10.53
CC1=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=NO1	REAL250004712276	0	37	0.0	-17.54	300.51	3.24	-14.30
CC1=NC=C(CN2C(=O)N3CCCCC3CS2(=O)=O)O1	REAL250004712277	0	37	0.0	-15.68	299.62	0.67	-15.01
O=C1N(CC2CC3CC3C2)S(=O)(=O)CC2CCCCN12	REAL250004712278	0	42	0.0	-11.67	314.41	5.58	-6.09
CC(Cl)=CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712279	0	35	0.0	-12.37	292.76	3.88	-8.49
CC1=CN=C(CN2C(=O)N3CCCCC3CS2(=O)=O)O1	REAL250004712280	0	37	0.0	-18.24	300.99	0.68	-17.56
CCCOCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712281	0	38	0.0	-13.31	295.70	1.44	-11.87
CC(C)SCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712282	0	38	0.0	-12.08	303.33	3.87	-8.21
O=C1N(CCCC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004712283	0	41	0.0	-12.83	315.75	5.45	-7.38
CC1=NOC=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712284	0	37	0.0	-12.27	291.27	3.06	-9.21
C=CC=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712285	0	39	0.0	-12.58	312.80	4.81	-7.77
CN(C)C(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712286	0	38	0.0	-18.77	301.30	1.66	-17.11
O=C1N(CC2=NOCC2)S(=O)(=O)CC2CCCCN12	REAL250004712287	0	36	0.0	-16.95	289.37	1.87	-15.08
CC1=CON=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712288	0	37	0.0	-14.47	294.57	3.06	-11.41
CC(C#N)=CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712289	0	36	0.0	-14.20	296.26	3.76	-10.44
O=C1N(CCOC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004712290	0	39	0.0	-14.47	306.57	3.73	-10.74
CC(F)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712291	0	37	0.0	-13.10	292.09	3.66	-9.44
O=C1N2CCCCC2CS(=O)(=O)N1C(F)CO	REAL250004712292	0	32	0.0	-16.93	253.23	-0.65	-17.58
C=C(C)CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712293	0	41	0.0	-12.14	320.40	4.82	-7.32
CC1=CON=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712294	0	37	0.0	-14.47	294.57	3.06	-11.41
O=C1N2CCCCC2CS(=O)(=O)N1CCOC(F)F	REAL250004712295	0	35	0.0	-13.69	284.66	2.63	-11.06
O=C1N(CCOC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004712296	0	39	0.0	-14.47	306.57	3.73	-10.74
O=C1N(CC2=NON=C2)S(=O)(=O)CC2CCCCN12	REAL250004712297	0	33	0.0	-14.87	274.93	1.11	-13.76
CN1C=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=N1	REAL250004712298	0	38	0.0	-17.46	306.09	2.79	-14.67
CCC(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712299	0	43	0.0	-11.89	322.03	4.76	-7.13
O=C1N(CC2CC23CC3)S(=O)(=O)CC2CCCCN12	REAL250004712300	0	39	0.0	-12.32	308.90	5.08	-7.24
O=C1N(CC#CC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004712301	0	37	0.0	-15.01	304.18	5.08	-9.93
O=C1N(CC2CCCO2)S(=O)(=O)CC2CCCCN12	REAL250004712302	0	39	0.0	-12.95	296.60	3.47	-9.48
O=C1N2CCCCC2CS(=O)(=O)N1COCC(F)F	REAL250004712303	0	35	0.0	-15.99	287.21	0.96	-15.03
C=CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712304	0	39	0.0	-12.68	307.75	3.82	-8.86
CC1(CCN2C(=O)N3CCCCC3CS2(=O)=O)CC1	REAL250004712305	0	41	0.0	-12.12	312.75	4.72	-7.40
C#CCNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712306	0	37	0.0	-17.56	310.38	1.10	-16.46
O=C1N(CC2CC(F)C2)S(=O)(=O)CC2CCCCN12	REAL250004712307	0	38	0.0	-13.22	292.02	4.60	-8.62
C#CCNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712308	0	37	0.0	-17.56	310.38	1.10	-16.46
O=C1N(CC2C=CCC2)S(=O)(=O)CC2CCCCN12	REAL250004712309	0	39	0.0	-12.32	295.13	4.37	-7.95
C=CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712310	0	38	0.0	-12.19	299.04	4.16	-8.03
COCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712311	0	38	0.0	-13.72	298.41	1.89	-11.83
CC(=O)C(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712312	0	35	0.0	-14.53	291.14	2.01	-12.52
O=C1N(CC2CC2(F)F)S(=O)(=O)CC2CCCCN12	REAL250004712313	0	35	0.0	-12.81	289.44	3.76	-9.05
O=C1N2CCCCC2CS(=O)(=O)N1CC1C=CCCC1	REAL250004712314	0	42	0.0	-11.54	311.34	4.98	-6.56
CCC=CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712315	0	38	0.0	-12.24	300.31	4.22	-8.02
O=C1N(CC2CC3(CC3)C2)S(=O)(=O)CC2CCCCN12	REAL250004712316	0	42	0.0	-11.59	320.48	5.61	-5.98
CC=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712317	0	38	0.0	-12.48	299.25	4.24	-8.24
CN1C=NN=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712318	0	37	0.0	-17.79	292.44	4.08	-13.71
N#CSCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712319	0	33	0.0	-13.86	287.73	2.93	-10.93
O=C1N(CC#CCO)S(=O)(=O)CC2CCCCN12	REAL250004712320	0	34	0.0	-17.90	283.64	0.16	-17.74
C=C(CO)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712321	0	36	0.0	-12.41	280.75	0.20	-12.21
O=C1N(CC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004712322	0	35	0.0	-12.66	275.37	3.66	-9.00
C=CCSCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712323	0	36	0.0	-12.57	300.02	3.93	-8.64
CCCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712324	0	41	0.0	-12.47	316.34	4.03	-8.44
O=C1N(CC2=CC=NC=N2)S(=O)(=O)CC2CCCCN12	REAL250004712325	0	36	0.0	-15.91	293.37	3.08	-12.83
CCCC(O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004712326	0	41	0.0	-11.82	313.22	2.43	-9.39
O=C1N(CC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004712327	0	35	0.0	-12.66	275.37	3.66	-9.00
C=C1CC(CN2C(=O)N3CCCCC3CS2(=O)=O)C1	REAL250004712328	0	39	0.0	-12.25	300.46	4.89	-7.36
O=C1C2=CC=CC=C2S(=O)(=O)N1CCSC1COC1	REAL250004712329	0	32	0.0	-12.36	297.08	2.53	-9.83
CN1C(=O)C2=CC=CC(Br)=C2S1(=O)=O	REAL250004712330	0	20	0.0	-11.28	212.30	1.55	-9.73
CCN1C(=O)C2=CC=CC(Br)=C2S1(=O)=O	REAL250004712331	0	23	0.0	-11.11	234.24	2.47	-8.64
CN1C(=O)C2=CC=CC(Br)=C2S1(=O)=O	REAL250004712332	0	20	0.0	-11.28	212.30	1.55	-9.73
CN1C(=O)C2=CC=CC(Br)=C2S1(=O)=O	REAL250004712333	0	20	0.0	-11.28	212.30	1.55	-9.73
CCN1C(=O)C2=CC=CC(Br)=C2S1(=O)=O	REAL250004712334	0	23	0.0	-11.11	234.24	2.47	-8.64
CC1=NOC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712335	0	34	0.0	-11.80	283.48	1.57	-10.23
NC(=O)NC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712336	0	30	0.0	-27.47	266.62	-3.75	-31.22
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1=CC=CC=C1	REAL250004712337	0	36	0.0	-12.88	303.14	2.31	-10.57
CC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712338	0	30	0.0	-16.07	266.55	-4.37	-20.44
CNC(=O)NC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712339	0	33	0.0	-27.54	288.62	-2.33	-29.87
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=CC=CN1	REAL250004712340	0	32	0.0	-17.58	281.42	0.49	-17.09
CCCCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712341	0	38	0.0	-17.98	317.69	-0.18	-18.16
CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712342	0	32	0.0	-16.87	274.48	-1.73	-18.60
C=CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712343	0	33	0.0	-17.81	287.51	-1.16	-18.97
CC(C)(C)OC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712344	0	37	0.0	-13.46	303.75	1.96	-11.50
CC(C)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712345	0	35	0.0	-11.24	289.06	0.51	-10.73
CN1C=CC(C(=O)CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712346	0	35	0.0	-17.47	304.98	2.46	-15.01
N#CCCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712347	0	33	0.0	-24.29	295.33	-1.23	-25.52
N#CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712348	0	33	0.0	-13.32	295.25	3.06	-10.26
CC(C)OC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712349	0	34	0.0	-15.29	291.15	1.56	-13.73
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)N1CCCC1	REAL250004712350	0	36	0.0	-18.85	298.82	0.66	-18.19
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=CC=CC=C1	REAL250004712351	0	34	0.0	-16.44	295.12	2.68	-13.76
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCCC1	REAL250004712352	0	38	0.0	-9.43	291.72	2.81	-6.62
CCCCOC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712353	0	37	0.0	-14.80	313.92	2.44	-12.36
CC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712354	0	35	0.0	-11.90	287.09	3.68	-8.22
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004712355	0	32	0.0	-12.15	273.82	2.88	-9.27
CCOC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712356	0	31	0.0	-13.98	270.78	0.86	-13.12
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004712357	0	33	0.0	-12.13	295.29	3.08	-9.05
CC1=CC=C(C)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712358	0	38	0.0	-11.87	310.30	4.14	-7.73
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004712360	0	32	0.0	-11.36	280.83	2.75	-8.61
CN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712361	0	32	0.0	-18.82	270.97	-0.66	-19.48
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004712362	0	35	0.0	-10.50	295.85	3.36	-7.14
CC(C)CNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712363	0	38	0.0	-17.75	315.07	-0.20	-17.95
CCCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712364	0	35	0.0	-16.82	295.98	-0.98	-17.80
CCN(CC)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712365	0	38	0.0	-16.79	312.61	1.27	-15.52
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1=CC=CC=C1	REAL250004712366	0	38	0.0	-11.48	317.56	4.23	-7.25
COC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712367	0	36	0.0	-12.57	303.92	1.98	-10.59
CC(C)NC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712368	0	35	0.0	-16.94	295.18	-0.91	-17.85
CCC(C)NC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712369	0	38	0.0	-16.75	315.81	0.05	-16.70
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CS1	REAL250004712370	0	31	0.0	-12.48	281.00	0.40	-12.08
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCCO1	REAL250004712371	0	36	0.0	-11.36	287.06	1.55	-9.81
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC1(Cl)Cl	REAL250004712372	0	29	0.0	-9.95	279.26	2.26	-7.69
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)NC1CC1	REAL250004712373	0	33	0.0	-16.87	284.60	-0.86	-17.73
CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712374	0	35	0.0	-10.52	295.83	3.35	-7.17
C=C(Cl)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712375	0	26	0.0	-10.95	241.87	0.71	-10.24
CC1=CC(C)=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712376	0	38	0.0	-10.47	317.23	4.01	-6.46
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004712377	0	32	0.0	-10.37	280.80	2.76	-7.61
CC(C)(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712378	0	36	0.0	-15.67	295.71	1.62	-14.05
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NO1	REAL250004712379	0	28	0.0	-13.26	249.42	0.26	-13.00
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004712380	0	32	0.0	-11.36	280.83	2.75	-8.61
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004712381	0	31	0.0	-14.06	271.37	0.83	-13.23
NC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NC(N)=N1	REAL250004712382	0	33	0.0	-14.59	289.75	0.15	-14.44
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCO1	REAL250004712383	0	33	0.0	-11.74	271.17	-0.09	-11.83
CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712384	0	35	0.0	-10.52	295.83	3.35	-7.17
C#CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712385	0	31	0.0	-17.74	280.47	-1.21	-18.95
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=CC=CC=C1	REAL250004712386	0	34	0.0	-16.44	295.12	2.68	-13.76
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC(F)(F)F	REAL250004712387	0	28	0.0	-9.83	254.27	0.80	-9.03
CC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712388	0	31	0.0	-13.65	271.37	0.87	-12.78
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004712389	0	30	0.0	-14.92	266.02	-1.78	-16.70
COC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712391	0	36	0.0	-11.48	297.25	3.28	-8.20
N#CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712392	0	33	0.0	-13.32	295.25	3.06	-10.26
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NOC=C1	REAL250004712393	0	28	0.0	-14.27	249.44	-0.00	-14.27
N#CC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712394	0	33	0.0	-14.84	283.13	3.12	-11.72
CN1C=CC=C1C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712395	0	35	0.0	-16.33	299.38	2.24	-14.09
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCO1	REAL250004712396	0	33	0.0	-11.74	271.17	-0.09	-11.83
CC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712397	0	35	0.0	-11.90	287.09	3.68	-8.22
CCC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712398	0	33	0.0	-16.82	288.17	-3.61	-20.43
CC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712399	0	30	0.0	-14.05	266.00	-1.69	-15.74
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)N1CCC1	REAL250004712400	0	33	0.0	-20.05	282.46	-0.12	-20.17
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)NCC1CC1	REAL250004712401	0	36	0.0	-17.93	306.26	-0.16	-18.09
CCC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712402	0	33	0.0	-13.90	287.46	-1.08	-14.98
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN=NN1C1CC1	REAL250004712403	0	34	0.0	-16.50	290.46	0.35	-16.15
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004712404	0	31	0.0	-12.87	269.41	0.87	-12.00
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSC=N1	REAL250004712405	0	28	0.0	-12.41	259.07	-0.31	-12.72
CCN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712406	0	35	0.0	-18.78	292.79	0.36	-18.42
CCCCC(CC)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712407	0	43	0.0	-8.94	325.36	4.06	-4.88
CCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712408	0	37	0.0	-9.72	300.65	2.77	-6.95
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCC1	REAL250004712409	0	35	0.0	-9.46	274.15	2.23	-7.23
CCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712410	0	37	0.0	-9.72	300.65	2.77	-6.95
CCCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712411	0	43	0.0	-9.68	343.65	4.33	-5.35
CCCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712412	0	43	0.0	-9.68	343.65	4.33	-5.35
CCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712413	0	40	0.0	-9.69	322.15	3.55	-6.14
CCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712414	0	40	0.0	-9.69	322.15	3.55	-6.14
CN1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CC1=O	REAL250004712415	0	35	0.0	-19.98	298.41	1.46	-18.52
CCOC(=O)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712416	0	37	0.0	-15.04	313.32	2.16	-12.88
CN1C=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712417	0	32	0.0	-14.63	268.30	1.04	-13.59
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004712418	0	31	0.0	-12.87	269.41	0.87	-12.00
CCCCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712419	0	38	0.0	-11.32	310.25	2.11	-9.21
CC1=C(C)OC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712420	0	34	0.0	-15.16	293.02	-1.16	-16.32
C=C(Br)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712421	0	26	0.0	-10.70	245.35	0.81	-9.89
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCN1C=CC=N1	REAL250004712422	0	32	0.0	-13.40	276.95	0.67	-12.73
CN(C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004712423	0	36	0.0	-17.56	298.96	0.80	-16.76
N#CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712424	0	30	0.0	-17.84	273.82	-2.01	-19.85
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NOC(C2CC2)=N1	REAL250004712425	0	34	0.0	-14.52	297.65	-0.23	-14.75
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN=C(C2CC2)O1	REAL250004712426	0	34	0.0	-15.70	297.95	-2.71	-18.41
CCC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004712427	0	33	0.0	-14.44	287.51	-1.02	-15.46
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004712428	0	32	0.0	-10.37	280.80	2.76	-7.61
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004712429	0	32	0.0	-12.15	273.82	2.88	-9.27
O=C1[C@@H]2CCCN2S(=O)(=O)N1C1C=CCCC1	REAL250004712430	0	33	0.0	-9.80	264.97	2.05	-7.75
CN1N=NN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712431	0	30	0.0	-16.95	258.21	-1.30	-18.25
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN=C2CCCN12	REAL250004712432	0	35	0.0	-18.78	293.62	2.25	-16.53
CC(C)(C)OC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712433	0	37	0.0	-13.46	303.75	1.96	-11.50
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCN1C=NC=N1	REAL250004712434	0	31	0.0	-14.85	271.66	2.09	-12.76
C[Si](C)(C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712435	0	34	0.0	-10.02	280.45	4.16	-5.86
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCCC1	REAL250004712436	0	38	0.0	-9.43	291.72	2.81	-6.62
CC1=NON=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712437	0	30	0.0	-15.05	259.92	-0.80	-15.85
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCCO	REAL250004712438	0	33	0.0	-13.79	278.62	-2.58	-16.37
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NO1	REAL250004712439	0	28	0.0	-13.26	249.42	0.26	-13.00
CC1=CC(C)=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712440	0	38	0.0	-10.47	317.23	4.01	-6.46
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004712441	0	31	0.0	-16.18	269.40	1.38	-14.80
CC(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712442	0	33	0.0	-14.93	279.24	1.22	-13.71
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCOCC1	REAL250004712443	0	36	0.0	-10.55	282.84	0.43	-10.12
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC(F)(F)C(F)F	REAL250004712444	0	28	0.0	-14.43	257.50	0.92	-13.51
CCC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004712445	0	38	0.0	-10.25	317.36	4.13	-6.12
CS(=O)(=O)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712446	0	34	0.0	-22.31	299.65	-2.02	-24.33
COC(=O)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712447	0	34	0.0	-15.86	291.62	1.24	-14.62
CC(C)C1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712448	0	37	0.0	-14.09	314.14	-0.33	-14.42
CSCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712449	0	32	0.0	-11.80	280.89	1.67	-10.13
COCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712450	0	38	0.0	-11.57	312.81	1.05	-10.52
CC(C)N1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712451	0	38	0.0	-14.75	317.49	1.78	-12.97
CC1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712452	0	31	0.0	-14.58	271.86	-1.76	-16.34
CN1N=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712453	0	31	0.0	-14.25	264.08	0.93	-13.32
C=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C(=O)OCC	REAL250004712454	0	35	0.0	-13.13	299.22	2.67	-10.46
CC1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)COC1	REAL250004712455	0	33	0.0	-10.35	263.77	0.04	-10.31
CCSCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712456	0	32	0.0	-9.90	280.86	1.76	-8.14
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCOC1	REAL250004712457	0	33	0.0	-10.37	265.54	-0.33	-10.70
CC(C)OCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712458	0	38	0.0	-11.71	311.96	1.21	-10.50
CC1=CC=CC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712459	0	38	0.0	-9.51	292.96	3.87	-5.64
CON(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712460	0	33	0.0	-16.10	284.91	-0.73	-16.83
CC1=CSC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712461	0	31	0.0	-12.12	280.99	0.42	-11.70
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCOCC1	REAL250004712462	0	36	0.0	-10.55	282.84	0.43	-10.12
CN1C=C(C(=O)CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=N1	REAL250004712463	0	34	0.0	-17.88	300.10	0.59	-17.29
CCC1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712464	0	34	0.0	-14.15	293.34	-0.97	-15.12
CCOC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712466	0	31	0.0	-13.98	270.78	0.86	-13.12
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CCCC1	REAL250004712467	0	37	0.0	-15.01	302.05	2.52	-12.49
COC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712468	0	35	0.0	-13.23	301.62	-0.65	-13.88
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCCCCO	REAL250004712469	0	41	0.0	-12.30	333.58	0.21	-12.09
CCOCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712470	0	35	0.0	-11.77	291.69	0.47	-11.30
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCC1	REAL250004712471	0	38	0.0	-9.58	300.37	3.04	-6.54
COCCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712472	0	36	0.0	-13.17	300.88	-0.20	-13.37
CC(C)(C#N)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712473	0	38	0.0	-12.96	312.18	2.51	-10.45
CS(=O)(=O)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712474	0	34	0.0	-22.31	299.65	-2.02	-24.33
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1(CO)COC1	REAL250004712475	0	34	0.0	-12.93	276.88	-2.76	-15.69
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCOC1	REAL250004712476	0	36	0.0	-10.94	283.20	0.46	-10.48
CCC1=NOC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712477	0	37	0.0	-12.02	304.56	2.29	-9.73
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NN1C	REAL250004712478	0	35	0.0	-15.36	296.81	0.86	-14.50
COCCC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712479	0	34	0.0	-15.23	292.13	-0.31	-15.54
O=C1OCCC1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712480	0	35	0.0	-16.58	291.32	1.53	-15.05
COC1=NC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712481	0	35	0.0	-12.55	294.72	0.53	-12.02
CSCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712482	0	32	0.0	-11.80	280.89	1.67	-10.13
CC(C)(C)OCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712484	0	41	0.0	-11.62	325.99	1.60	-10.02
N#CC1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004712485	0	30	0.0	-15.03	263.88	1.40	-13.63
CN1N=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712486	0	32	0.0	-12.84	268.33	0.19	-12.65
CC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004712487	0	31	0.0	-11.38	281.15	0.64	-10.74
COC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CC=N1	REAL250004712488	0	35	0.0	-12.96	301.64	-0.61	-13.57
COCC#CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712489	0	31	0.0	-13.70	275.69	0.21	-13.49
CN(C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004712490	0	36	0.0	-17.56	298.96	0.80	-16.76
COCCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712491	0	36	0.0	-13.17	300.88	-0.20	-13.37
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NC=CS1	REAL250004712492	0	28	0.0	-11.92	259.19	-0.17	-12.09
N#CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CC=N1	REAL250004712493	0	32	0.0	-13.96	290.42	1.21	-12.75
CCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712494	0	40	0.0	-9.69	322.15	3.55	-6.14
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)N1CCCC1	REAL250004712495	0	36	0.0	-18.85	298.82	0.66	-18.19
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)NCC1CC1	REAL250004712496	0	36	0.0	-17.93	306.26	-0.16	-18.09
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=C(C2CC2)ON=C1	REAL250004712497	0	35	0.0	-13.72	302.01	2.66	-11.06
COC(=O)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712498	0	34	0.0	-15.86	291.62	1.24	-14.62
CN(C)C(=O)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712499	0	36	0.0	-15.80	305.22	-0.09	-15.89
CC1=CC(F)=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712500	0	35	0.0	-12.18	295.53	3.56	-8.62
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004712501	0	32	0.0	-10.37	280.80	2.76	-7.61
CC1=CC=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712502	0	34	0.0	-12.30	280.02	1.55	-10.75
CC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004712503	0	30	0.0	-14.43	275.64	-0.51	-14.94
O=C1[C@@H]2CCCN2S(=O)(=O)N1CN1CCCCC1=O	REAL250004712504	0	36	0.0	-15.60	290.06	1.53	-14.07
O=C1[C@@H]2CCCN2S(=O)(=O)N1COC1=CC=CC=C1	REAL250004712505	0	33	0.0	-12.92	282.80	0.93	-11.99
CC(C)COC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712506	0	37	0.0	-14.90	312.52	2.32	-12.58
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(CF)C=C1	REAL250004712507	0	35	0.0	-11.43	302.46	3.51	-7.92
CC(C)(C)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712508	0	38	0.0	-11.19	301.61	1.63	-9.56
CC(C)C1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=CO1	REAL250004712509	0	37	0.0	-12.72	303.24	-0.34	-13.06
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(CO)C=C1	REAL250004712510	0	36	0.0	-12.63	307.29	0.02	-12.61
CC1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004712511	0	31	0.0	-12.13	281.15	0.62	-11.51
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004712512	0	33	0.0	-12.13	295.29	3.08	-9.05
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCN1C=CC=CC1=O	REAL250004712513	0	35	0.0	-20.08	299.71	1.77	-18.31
CC1=CC=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712514	0	33	0.0	-14.82	286.10	0.57	-14.25
CN1C=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=N1	REAL250004712515	0	31	0.0	-18.00	271.26	-0.81	-18.81
C=CCCC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712516	0	34	0.0	-15.19	292.78	1.95	-13.24
CC1=NOC(C)=C1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712517	0	37	0.0	-12.55	313.05	2.22	-10.33
COC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712518	0	36	0.0	-12.57	303.92	1.98	-10.59
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=C1	REAL250004712519	0	32	0.0	-13.77	290.31	1.27	-12.50
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NC=C(C2CC2)O1	REAL250004712520	0	35	0.0	-14.30	303.47	-0.16	-14.46
C=CCCC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712521	0	34	0.0	-15.19	292.78	1.95	-13.24
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CCOC1	REAL250004712522	0	35	0.0	-15.64	292.89	-0.08	-15.72
CC1CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004712523	0	41	0.0	-9.24	306.72	3.18	-6.06
CC1CCCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712524	0	41	0.0	-9.20	306.43	3.17	-6.03
CC(C)(O)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712525	0	35	0.0	-10.30	284.55	-1.55	-11.85
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCOC1	REAL250004712526	0	33	0.0	-10.37	265.54	-0.33	-10.70
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCCCC1	REAL250004712528	0	41	0.0	-9.36	302.67	3.22	-6.14
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCC1CC1	REAL250004712529	0	36	0.0	-11.40	300.46	1.33	-10.07
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004712530	0	31	0.0	-11.07	275.61	0.97	-10.10
COC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004712531	0	36	0.0	-11.58	303.96	1.99	-9.59
CC(C)(O)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712532	0	35	0.0	-10.30	284.55	-1.55	-11.85
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1C	REAL250004712533	0	38	0.0	-10.78	312.84	3.88	-6.90
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CC=CC=C1F	REAL250004712534	0	35	0.0	-12.03	301.36	3.48	-8.55
CC1=CC=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712535	0	34	0.0	-12.78	290.91	1.53	-11.25
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC#CC1=CC=CC=C1	REAL250004712536	0	34	0.0	-13.54	302.09	4.18	-9.36
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCO1	REAL250004712537	0	36	0.0	-11.18	292.45	0.76	-10.42
CC(C)(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712538	0	40	0.0	-9.44	312.78	2.89	-6.55
N#CC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712539	0	33	0.0	-14.84	283.13	3.12	-11.72
COC(C)(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712540	0	38	0.0	-10.65	299.45	0.50	-10.15
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCC(F)F	REAL250004712541	0	32	0.0	-15.82	280.26	0.83	-14.99
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCC1	REAL250004712542	0	35	0.0	-9.46	274.15	2.23	-7.23
CCC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712543	0	38	0.0	-11.56	306.61	4.26	-7.30
CC(C)(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712544	0	37	0.0	-9.37	291.23	2.09	-7.28
CC1=CC(F)=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712545	0	35	0.0	-12.18	295.53	3.56	-8.62
CCC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712546	0	38	0.0	-10.14	317.30	4.12	-6.02
CC1=CC=C(F)C=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712547	0	35	0.0	-12.99	295.29	3.54	-9.45
CN1N=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712548	0	32	0.0	-12.84	268.33	0.19	-12.65
CC(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712549	0	33	0.0	-14.93	279.24	1.22	-13.71
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1OCCO1	REAL250004712550	0	34	0.0	-12.25	283.55	-0.67	-12.92
CC(C)SCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712551	0	35	0.0	-9.95	298.97	2.41	-7.54
CC(C)(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712552	0	40	0.0	-9.44	312.78	2.89	-6.55
COC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=N1	REAL250004712553	0	34	0.0	-15.36	296.60	-1.98	-17.34
O=C1NCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712554	0	31	0.0	-21.68	265.74	-2.81	-24.49
CC(C#N)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712555	0	33	0.0	-15.98	288.30	0.21	-15.77
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C(F)F	REAL250004712556	0	27	0.0	-15.63	250.23	0.06	-15.57
CC1=NOC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712557	0	34	0.0	-11.80	283.48	1.57	-10.23
COC(C)(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712558	0	37	0.0	-13.37	303.89	0.06	-13.31
CC(C)(C)SCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712559	0	38	0.0	-9.87	315.73	2.87	-7.00
CN1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712560	0	32	0.0	-15.21	277.28	0.40	-14.81
C=CCN1CCC(N2C(=O)[C@@H]3CCCN3S2(=O)=O)C1=O	REAL250004712561	0	37	0.0	-17.04	304.74	1.25	-15.79
C=CCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712562	0	38	0.0	-9.96	313.47	3.33	-6.63
O=C(CC1CC1)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712563	0	34	0.0	-15.67	289.43	2.16	-13.51
CC(C)N1N=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712564	0	37	0.0	-12.99	303.90	2.72	-10.27
CC(C)CC(C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712565	0	40	0.0	-9.14	307.27	2.86	-6.28
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CCC1	REAL250004712566	0	34	0.0	-15.98	285.44	1.91	-14.07
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1CCCC1	REAL250004712567	0	39	0.0	-11.18	313.43	1.85	-9.33
COC(C)(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712568	0	37	0.0	-13.37	303.89	0.06	-13.31
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004712569	0	31	0.0	-11.95	275.83	0.94	-11.01
CC(C)(C#N)CCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712570	0	41	0.0	-15.09	333.65	3.29	-11.80
CC1CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712571	0	36	0.0	-11.91	289.89	1.53	-10.38
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CCCC1	REAL250004712572	0	37	0.0	-15.01	302.05	2.52	-12.49
COCC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712573	0	31	0.0	-18.54	271.19	-0.02	-18.56
CC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712574	0	30	0.0	-14.05	266.00	-1.69	-15.74
CCCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712575	0	43	0.0	-9.68	343.65	4.33	-5.35
COCCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712576	0	36	0.0	-13.17	300.88	-0.20	-13.37
CC1=NC(C)=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712577	0	34	0.0	-13.75	285.95	-1.22	-14.97
CCCN1N=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712578	0	37	0.0	-13.63	308.72	2.55	-11.08
CC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712579	0	30	0.0	-16.07	266.55	-4.37	-20.44
CC1(C(=O)CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004712580	0	34	0.0	-14.53	286.97	1.77	-12.76
CCN1N=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712581	0	34	0.0	-13.91	285.89	1.79	-12.12
CN1N=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712582	0	30	0.0	-16.33	266.18	-1.53	-17.86
CC(C)(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712583	0	36	0.0	-15.67	295.71	1.62	-14.05
COCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712584	0	35	0.0	-10.76	291.33	0.28	-10.48
CC(C)(C#N)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712585	0	35	0.0	-14.43	290.68	1.71	-12.72
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCF	REAL250004712586	0	31	0.0	-10.59	264.25	1.35	-9.24
CC(C)SCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712587	0	35	0.0	-9.95	298.97	2.41	-7.54
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN=NS1	REAL250004712588	0	27	0.0	-12.16	253.16	-0.67	-12.83
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSN=N1	REAL250004712589	0	27	0.0	-14.77	253.09	-0.94	-15.71
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCCF	REAL250004712590	0	34	0.0	-11.56	285.72	2.12	-9.44
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=CN=CC=N1	REAL250004712591	0	32	0.0	-17.08	286.53	-0.79	-17.87
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(=O)CC1	REAL250004712592	0	37	0.0	-13.02	294.73	1.93	-11.09
CN1N=NC=C1C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712593	0	33	0.0	-18.58	290.50	-0.79	-19.37
CN1N=CC(C(=O)CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712594	0	33	0.0	-16.73	294.84	-0.99	-17.72
CCOC1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712595	0	39	0.0	-10.37	317.23	1.71	-8.66
CCOC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712596	0	31	0.0	-13.98	270.78	0.86	-13.12
CC1(C)OCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712597	0	37	0.0	-12.26	304.18	0.05	-12.21
CCN1N=NC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712598	0	37	0.0	-13.91	301.78	0.51	-13.40
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NSN=C1	REAL250004712599	0	27	0.0	-12.26	252.17	-1.37	-13.63
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CON=C1	REAL250004712600	0	31	0.0	-12.76	270.90	0.85	-11.91
CCN1N=C(C)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712601	0	37	0.0	-13.79	310.43	0.36	-13.43
CC1=CC=C(C)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712602	0	38	0.0	-11.87	310.30	4.14	-7.73
COC1=CC=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712603	0	34	0.0	-13.60	296.75	-1.58	-15.18
COC(=O)C(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712604	0	37	0.0	-14.50	308.77	1.73	-12.77
CCCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712605	0	35	0.0	-16.82	295.98	-0.98	-17.80
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSC=C1	REAL250004712606	0	29	0.0	-9.94	264.56	1.63	-8.31
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1=CON=C1	REAL250004712607	0	34	0.0	-14.05	292.40	1.63	-12.42
CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712608	0	34	0.0	-13.16	291.02	1.48	-11.68
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CCCCC1	REAL250004712609	0	39	0.0	-9.57	311.78	3.68	-5.89
C=CCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712610	0	35	0.0	-9.91	291.97	2.55	-7.36
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC(F)=C(F)F	REAL250004712611	0	29	0.0	-9.71	266.92	1.28	-8.43
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004712612	0	31	0.0	-15.07	275.84	0.81	-14.26
CC(=O)CCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712613	0	39	0.0	-15.99	323.83	2.68	-13.31
CCC1=NC(C)=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712614	0	37	0.0	-13.35	307.39	-0.46	-13.81
N#CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712615	0	33	0.0	-13.32	295.25	3.06	-10.26
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004712616	0	30	0.0	-11.98	285.47	2.33	-9.65
CC1=NON=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712617	0	30	0.0	-15.05	259.92	-0.80	-15.85
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CO1	REAL250004712618	0	31	0.0	-14.08	271.85	-1.96	-16.04
CC1=NOC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712619	0	31	0.0	-12.71	264.37	0.66	-12.05
O=C1NCCC1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712620	0	36	0.0	-15.72	296.03	-1.26	-16.98
CCC1=NOC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712621	0	34	0.0	-12.81	291.88	1.68	-11.13
C=CCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712622	0	33	0.0	-11.74	280.15	1.10	-10.64
CCC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=C1	REAL250004712623	0	37	0.0	-12.49	312.35	2.27	-10.22
CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)SN=N1	REAL250004712624	0	30	0.0	-11.96	267.02	-0.20	-12.16
O=C1CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712625	0	32	0.0	-18.47	271.40	1.39	-17.08
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NC=N1	REAL250004712626	0	33	0.0	-13.16	285.88	1.28	-11.88
CN1N=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712627	0	31	0.0	-14.11	271.32	-1.11	-15.22
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSN=N1	REAL250004712628	0	27	0.0	-14.77	253.09	-0.94	-15.71
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004712629	0	32	0.0	-11.52	275.07	1.91	-9.61
CC(C)(C)CC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712630	0	39	0.0	-15.11	311.84	2.51	-12.60
CC(C)C1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CO1	REAL250004712631	0	37	0.0	-13.69	314.16	-0.60	-14.29
CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)SC=N1	REAL250004712632	0	31	0.0	-10.90	273.36	0.39	-10.51
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1CCC1	REAL250004712633	0	36	0.0	-11.48	295.85	1.17	-10.31
CC(=O)C1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712634	0	33	0.0	-13.55	295.45	0.74	-12.81
CCCC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712635	0	33	0.0	-15.23	279.96	1.39	-13.84
CCC(C)(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712636	0	39	0.0	-14.64	309.68	2.11	-12.53
CN1N=NC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712637	0	31	0.0	-15.26	262.79	-1.00	-16.26
CN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712638	0	32	0.0	-18.82	270.97	-0.66	-19.48
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NOC=C1	REAL250004712639	0	28	0.0	-14.27	249.44	-0.00	-14.27
CC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712640	0	31	0.0	-13.65	271.37	0.87	-12.78
CN1N=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712641	0	31	0.0	-14.11	271.32	-1.11	-15.22
CC(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712642	0	37	0.0	-9.64	296.72	2.50	-7.14
COC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712643	0	32	0.0	-13.60	282.38	-1.72	-15.32
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CCCCC1	REAL250004712644	0	39	0.0	-9.57	311.78	3.68	-5.89
CC1(C)CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712645	0	41	0.0	-9.14	314.41	3.65	-5.49
CC1(C)CCC(N2C(=O)[C@@H]3CCCN3S2(=O)=O)C1=O	REAL250004712646	0	37	0.0	-14.98	299.07	1.68	-13.30
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1(O)CCC1	REAL250004712647	0	36	0.0	-11.17	292.08	-0.70	-11.87
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C(C)=C1	REAL250004712648	0	38	0.0	-12.11	310.54	4.16	-7.95
CCC(C)(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712649	0	39	0.0	-14.64	309.68	2.11	-12.53
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC(F)(F)F	REAL250004712650	0	31	0.0	-11.98	275.64	1.59	-10.39
CCC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)OC	REAL250004712651	0	35	0.0	-10.39	282.00	1.02	-9.37
COC(CC(C)C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712652	0	41	0.0	-10.01	321.68	2.42	-7.59
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCC1CCC1	REAL250004712653	0	39	0.0	-11.30	316.97	1.88	-9.42
O=C1[C@@H]2CCCN2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004712654	0	33	0.0	-11.02	273.27	-1.68	-12.70
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CCCC1	REAL250004712655	0	33	0.0	-9.55	270.94	2.42	-7.13
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CCOC1	REAL250004712656	0	39	0.0	-11.67	313.24	1.32	-10.35
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C(C)=C1	REAL250004712657	0	38	0.0	-12.11	310.54	4.16	-7.95
CC(C)(CCN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004712658	0	41	0.0	-9.53	315.09	3.35	-6.18
CN1N=CC=C1C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712659	0	34	0.0	-17.79	295.39	0.56	-17.23
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CS1	REAL250004712660	0	32	0.0	-9.97	286.22	2.44	-7.53
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NSN=C1	REAL250004712661	0	27	0.0	-12.26	252.17	-1.37	-13.63
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004712662	0	26	0.0	-9.35	258.01	1.33	-8.02
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN=NS1	REAL250004712664	0	27	0.0	-12.16	253.16	-0.67	-12.83
O=C1[C@@H]2CCCN2S(=O)(=O)N1CN1C=C(Cl)C=N1	REAL250004712665	0	29	0.0	-12.62	272.63	1.04	-11.58
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN2CCCC2=C1	REAL250004712666	0	36	0.0	-16.75	300.99	1.20	-15.55
CC(C)(O)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712667	0	35	0.0	-10.30	284.55	-1.55	-11.85
CN1C=C(C(=O)CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=N1	REAL250004712668	0	33	0.0	-17.77	295.47	-0.81	-18.58
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCCO	REAL250004712669	0	33	0.0	-13.79	278.62	-2.58	-16.37
C=C(Cl)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712670	0	26	0.0	-10.95	241.87	0.71	-10.24
CCC(CC(F)F)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712671	0	37	0.0	-11.22	292.65	2.30	-8.92
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN=CS1	REAL250004712672	0	28	0.0	-11.11	259.16	-0.07	-11.18
CCC(CC)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712673	0	37	0.0	-8.96	282.97	2.46	-6.50
CCC(C)(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712674	0	40	0.0	-9.42	305.61	2.60	-6.82
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCCO1	REAL250004712675	0	39	0.0	-10.65	310.69	1.57	-9.08
CC(C)(C)SCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712676	0	38	0.0	-9.87	315.73	2.87	-7.00
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004712677	0	26	0.0	-9.35	258.01	1.33	-8.02
CC(=O)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712678	0	31	0.0	-14.36	270.17	0.64	-13.72
CC(C)C(O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712679	0	35	0.0	-11.34	281.69	-0.65	-11.99
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1COCOC1	REAL250004712680	0	34	0.0	-12.29	275.02	-1.05	-13.34
CN1CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1=O	REAL250004712681	0	36	0.0	-18.10	292.25	1.56	-16.54
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NC(C)=N1	REAL250004712682	0	36	0.0	-13.49	307.71	1.23	-12.26
CC1CCCCC1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712683	0	41	0.0	-9.12	309.59	3.25	-5.87
CC(C)CC(=O)OCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712684	0	37	0.0	-12.98	298.32	2.08	-10.90
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NS1	REAL250004712685	0	28	0.0	-11.94	259.26	0.50	-11.44
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CCC1	REAL250004712687	0	38	0.0	-9.75	305.82	3.29	-6.46
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NS1	REAL250004712688	0	28	0.0	-11.94	259.26	0.50	-11.44
CCCC(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712689	0	43	0.0	-9.58	336.45	3.91	-5.67
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004712690	0	35	0.0	-13.70	301.52	2.36	-11.34
CC1(C)CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712691	0	38	0.0	-9.36	302.79	2.85	-6.51
CCOC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004712692	0	39	0.0	-10.32	315.88	2.06	-8.26
C#CCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712693	0	31	0.0	-13.79	273.04	1.07	-12.72
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC=CC1	REAL250004712694	0	33	0.0	-9.65	266.76	2.39	-7.26
CC(C)=CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712695	0	35	0.0	-9.61	288.17	2.43	-7.18
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCC1	REAL250004712696	0	35	0.0	-9.54	284.28	2.51	-7.03
CC1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)COC1	REAL250004712697	0	33	0.0	-10.35	263.77	0.04	-10.31
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004712698	0	31	0.0	-14.06	271.37	0.83	-13.23
CC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004712699	0	30	0.0	-14.43	275.64	-0.51	-14.94
CC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712700	0	31	0.0	-13.70	271.86	-1.73	-15.43
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2CC2C1	REAL250004712701	0	36	0.0	-9.41	283.23	3.15	-6.26
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=COC=C1	REAL250004712703	0	31	0.0	-20.65	278.58	0.82	-19.83
CC1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712704	0	31	0.0	-14.58	271.86	-1.76	-16.34
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=COC(C2CC2)=N1	REAL250004712705	0	35	0.0	-14.20	303.36	-0.39	-14.59
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN=CS1	REAL250004712706	0	27	0.0	-14.29	253.68	-1.23	-15.52
COC(=O)CCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712707	0	37	0.0	-13.26	313.12	2.02	-11.24
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NC(F)=C1	REAL250004712708	0	31	0.0	-12.84	275.86	0.85	-11.99
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(F)(F)C1	REAL250004712709	0	35	0.0	-12.03	288.24	2.42	-9.61
O=C1[C@@H]2CCCN2S(=O)(=O)N1COC1CCCCC1	REAL250004712710	0	39	0.0	-10.10	303.12	1.22	-8.88
O=C1[C@@H]2CCCN2S(=O)(=O)N1COC1CCOCC1	REAL250004712711	0	37	0.0	-11.13	294.31	-1.18	-12.31
CC(C)SCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712712	0	32	0.0	-10.09	274.26	1.53	-8.56
CC1OCCC1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712713	0	36	0.0	-9.80	286.81	0.70	-9.10
CC1(C)COC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712714	0	39	0.0	-11.51	311.08	1.11	-10.40
CC1=NC=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712715	0	33	0.0	-13.32	277.70	-0.43	-13.75
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1F	REAL250004712716	0	35	0.0	-11.16	301.14	3.39	-7.77
COC1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712717	0	36	0.0	-10.61	295.70	0.72	-9.89
CC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C(C)(C)C	REAL250004712718	0	40	0.0	-9.00	298.04	2.33	-6.67
CC1(C)COC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712719	0	39	0.0	-11.51	311.08	1.11	-10.40
CC(C(=O)C(C)(C)C)N1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712720	0	39	0.0	-12.50	306.96	3.33	-9.17
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CC1	REAL250004712721	0	35	0.0	-9.91	289.25	2.77	-7.14
CCC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004712722	0	38	0.0	-10.25	317.36	4.13	-6.12
CC1=NOC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712723	0	31	0.0	-12.71	264.37	0.66	-12.05
CC(C)C(O)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712724	0	38	0.0	-10.16	302.63	-0.53	-10.69
CC1=NSC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712725	0	31	0.0	-12.15	281.01	1.10	-11.05
O=C1OCCN1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712727	0	34	0.0	-19.48	291.00	-0.17	-19.65
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCN1C=NN=N1	REAL250004712728	0	30	0.0	-17.60	265.42	-0.14	-17.74
CN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712729	0	32	0.0	-18.82	270.97	-0.66	-19.48
CC(C)C(=O)N(C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712730	0	38	0.0	-15.21	302.23	1.06	-14.15
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NOCC1	REAL250004712731	0	30	0.0	-16.73	259.17	-0.50	-17.23
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712732	0	30	0.0	-13.78	276.45	1.36	-12.42
CC1=CON=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712733	0	31	0.0	-13.69	265.60	0.65	-13.04
CN(C)C(=O)OCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712734	0	33	0.0	-15.73	276.16	-0.71	-16.44
O=C(OCN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004712735	0	32	0.0	-13.79	274.64	1.71	-12.08
CC(F)(F)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712736	0	34	0.0	-13.15	290.12	2.11	-11.04
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC12CCOC2	REAL250004712737	0	37	0.0	-10.92	301.09	1.05	-9.87
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004712738	0	39	0.0	-9.63	321.17	4.25	-5.38
CC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004712739	0	31	0.0	-11.38	281.15	0.64	-10.74
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1CC1	REAL250004712741	0	33	0.0	-11.83	279.07	0.54	-11.29
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CC=NS1	REAL250004712742	0	31	0.0	-12.25	280.76	1.26	-10.99
N#CC1CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004712743	0	39	0.0	-14.70	308.09	2.84	-11.86
CC(F)(F)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712744	0	34	0.0	-13.15	290.12	2.11	-11.04
CC(F)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712745	0	31	0.0	-10.96	263.36	1.28	-9.68
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1(Cl)CC1	REAL250004712746	0	31	0.0	-12.97	284.99	1.77	-11.20
CN1C=CN=C1C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712747	0	34	0.0	-16.78	295.62	1.29	-15.49
COCC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C(C)C	REAL250004712748	0	41	0.0	-10.16	314.74	1.42	-8.74
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C(C)N=N1	REAL250004712749	0	36	0.0	-15.79	301.03	1.19	-14.60
CCOCCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712750	0	39	0.0	-13.17	322.73	0.77	-12.40
CCC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712751	0	34	0.0	-13.27	293.30	-0.97	-14.24
CC1=CC(C)=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712752	0	37	0.0	-13.10	312.48	2.14	-10.96
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1CCOC1	REAL250004712753	0	37	0.0	-12.09	304.42	-0.77	-12.86
CCC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C(C)=NO1	REAL250004712754	0	37	0.0	-11.33	304.97	2.30	-9.03
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSC=N1	REAL250004712755	0	28	0.0	-12.41	259.07	-0.31	-12.72
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC2(CC2)CC1	REAL250004712756	0	42	0.0	-9.35	323.07	4.12	-5.23
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSC=C1	REAL250004712757	0	29	0.0	-9.94	264.56	1.63	-8.31
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCOC1CCC1	REAL250004712758	0	39	0.0	-11.74	318.85	1.86	-9.88
C=C(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712759	0	35	0.0	-10.14	291.82	2.43	-7.71
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CC=C(F)C=C1	REAL250004712760	0	35	0.0	-10.85	302.32	3.52	-7.33
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCCC1CC1	REAL250004712761	0	41	0.0	-9.85	332.26	4.34	-5.51
CC1=CON=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712762	0	31	0.0	-13.69	265.60	0.65	-13.04
CC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=N1	REAL250004712763	0	33	0.0	-12.75	286.05	0.67	-12.08
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=C1CF	REAL250004712764	0	35	0.0	-12.75	295.33	3.62	-9.13
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC(F)F	REAL250004712765	0	29	0.0	-12.41	258.45	-0.86	-13.27
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1CC1	REAL250004712766	0	33	0.0	-11.83	279.07	0.54	-11.29
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NON=C1	REAL250004712767	0	27	0.0	-15.76	246.09	-1.29	-17.05
C#CCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712768	0	39	0.0	-11.21	327.91	4.06	-7.15
CC1=CN(C)N=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712769	0	35	0.0	-14.44	293.46	1.09	-13.35
CC(C)C1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712770	0	37	0.0	-14.09	314.14	-0.33	-14.42
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CON=C1C1CC1	REAL250004712772	0	35	0.0	-13.16	301.49	2.49	-10.67
CN1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712773	0	32	0.0	-15.21	277.28	0.40	-14.81
NC(=O)NC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712774	0	30	0.0	-27.47	266.62	-3.75	-31.22
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC=CCC1	REAL250004712775	0	39	0.0	-9.50	298.71	3.21	-6.29
CCC(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712776	0	37	0.0	-9.43	293.31	2.36	-7.07
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC(F)(F)CO1	REAL250004712777	0	33	0.0	-12.31	282.15	0.87	-11.44
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1C	REAL250004712778	0	38	0.0	-10.78	312.84	3.88	-6.90
CCN1N=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712779	0	35	0.0	-14.49	294.71	1.15	-13.34
CC(C)C1=NOC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712781	0	37	0.0	-11.35	300.39	2.32	-9.03
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC12CC2	REAL250004712782	0	33	0.0	-9.91	278.65	2.72	-7.19
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCC(F)F	REAL250004712783	0	32	0.0	-15.82	280.26	0.83	-14.99
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC#CC1CC1	REAL250004712784	0	31	0.0	-12.27	274.05	2.72	-9.55
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(F)C1	REAL250004712785	0	35	0.0	-11.54	281.92	2.36	-9.18
CCC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712786	0	34	0.0	-13.45	292.84	1.60	-11.85
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCO1	REAL250004712787	0	33	0.0	-11.74	271.17	-0.09	-11.83
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CC(=O)N1	REAL250004712788	0	34	0.0	-17.26	294.82	-0.57	-17.83
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=C1	REAL250004712789	0	32	0.0	-13.77	290.31	1.27	-12.50
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC#CC1=CC=CS1	REAL250004712790	0	31	0.0	-13.28	292.14	3.25	-10.03
COC(=O)N(C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712791	0	33	0.0	-14.79	279.94	-0.28	-15.07
O=C1[C@@H]2CCCN2S(=O)(=O)N1C[C@H]1COCCO1	REAL250004712792	0	34	0.0	-12.81	277.95	-0.40	-13.21
O=C1[C@@H]2CCCN2S(=O)(=O)N1COCC1CCCO1	REAL250004712794	0	37	0.0	-12.74	302.12	-1.33	-14.07
O=C1[C@@H]2CCCN2S(=O)(=O)N1COCC(F)F	REAL250004712795	0	29	0.0	-14.17	258.10	-1.39	-15.56
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(F)CC1	REAL250004712796	0	38	0.0	-10.48	296.46	2.85	-7.63
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004712797	0	31	0.0	-15.07	275.84	0.81	-14.26
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC#CC1CCCCC1	REAL250004712798	0	40	0.0	-11.44	325.95	4.45	-6.99
CC(=O)OCC#CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712799	0	33	0.0	-15.21	299.11	2.13	-13.08
CC1=CC=CC=C1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712800	0	38	0.0	-10.25	311.29	3.92	-6.33
C[C@@H]1CCC[C@H]1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712801	0	38	0.0	-9.01	294.94	3.09	-5.92
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CS1	REAL250004712802	0	31	0.0	-12.48	281.00	0.40	-12.08
C=CCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712803	0	33	0.0	-11.74	280.15	1.10	-10.64
CC(=O)CCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712804	0	36	0.0	-13.58	302.36	1.90	-11.68
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCC1CC1	REAL250004712805	0	38	0.0	-9.77	310.77	3.56	-6.21
CC1(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004712806	0	35	0.0	-9.54	284.00	2.33	-7.21
C#CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712807	0	31	0.0	-17.74	280.47	-1.21	-18.95
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC(F)C1	REAL250004712808	0	32	0.0	-11.55	269.10	1.83	-9.72
CC(=O)CCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712809	0	37	0.0	-13.93	311.95	1.25	-12.68
C#CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712810	0	31	0.0	-17.74	280.47	-1.21	-18.95
N#CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=CS1	REAL250004712811	0	30	0.0	-13.48	276.64	2.06	-11.42
CCC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712812	0	34	0.0	-13.45	292.84	1.60	-11.85
CC1(C)CCOC1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712813	0	39	0.0	-11.41	302.67	1.65	-9.76
CC(CC(F)F)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712814	0	34	0.0	-11.47	280.57	1.85	-9.62
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C(F)=C1	REAL250004712815	0	35	0.0	-12.05	296.22	3.54	-8.51
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCC(F)C1	REAL250004712816	0	38	0.0	-9.89	298.04	2.92	-6.97
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004712817	0	30	0.0	-14.92	266.02	-1.78	-16.70
NC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712818	0	29	0.0	-16.26	259.87	-6.99	-23.25
N#CC1(OCCN2C(=O)[C@@H]3CCCN3S2(=O)=O)CCC1	REAL250004712819	0	37	0.0	-14.67	313.50	1.22	-13.45
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1C=CCC1	REAL250004712820	0	33	0.0	-9.95	267.10	2.09	-7.86
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NC=CC=C1F	REAL250004712821	0	31	0.0	-13.59	272.16	0.87	-12.72
CC1=CC(C(=O)CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004712822	0	33	0.0	-15.60	294.86	0.96	-14.64
CC1=C(C(=O)CN2C(=O)[C@@H]3CCCN3S2(=O)=O)OC=N1	REAL250004712823	0	33	0.0	-17.41	290.46	-1.78	-19.19
CC1=NOC=C1C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712824	0	33	0.0	-20.86	292.50	0.91	-19.95
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(=O)NC1	REAL250004712825	0	36	0.0	-15.26	288.85	-1.21	-16.47
C[C@@H]1CCO[C@@H]1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712826	0	36	0.0	-11.54	285.14	0.32	-11.22
CCCN1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712827	0	38	0.0	-14.78	320.35	2.02	-12.76
N#CC(OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004712828	0	37	0.0	-13.66	318.55	2.50	-11.16
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=CC=CN=C1	REAL250004712829	0	33	0.0	-17.40	290.27	0.92	-16.48
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCCCO1	REAL250004712830	0	39	0.0	-10.67	300.23	2.43	-8.24
C=C(Cl)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712831	0	32	0.0	-11.11	287.49	2.30	-8.81
CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N(C)N=C1	REAL250004712832	0	35	0.0	-11.69	284.79	0.92	-10.77
C[C@@H]1[C@@H](CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1(F)F	REAL250004712833	0	32	0.0	-12.64	278.28	2.02	-10.62
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CC2CCC1C2	REAL250004712834	0	42	0.0	-9.43	320.49	3.97	-5.46
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN(C2CC2)N=N1	REAL250004712835	0	35	0.0	-17.49	300.95	0.71	-16.78
CC1=CC=C(F)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712836	0	35	0.0	-11.86	295.26	3.55	-8.31
CC(=O)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712838	0	29	0.0	-12.59	261.01	-0.32	-12.91
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC1(F)F	REAL250004712839	0	29	0.0	-10.89	259.18	1.41	-9.48
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1C=CCCC1	REAL250004712840	0	36	0.0	-9.97	283.87	2.69	-7.28
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC=C1CCOCC1	REAL250004712841	0	37	0.0	-11.02	298.27	1.15	-9.87
CC1=NN(C)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712842	0	35	0.0	-12.66	290.96	0.99	-11.67
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CC=C1F	REAL250004712843	0	35	0.0	-10.48	301.13	3.38	-7.10
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSN=C1	REAL250004712844	0	28	0.0	-11.58	259.08	0.33	-11.25
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2(CCC2)C1	REAL250004712845	0	39	0.0	-9.34	311.62	3.59	-5.75
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2(CC2)C1	REAL250004712846	0	36	0.0	-9.75	294.17	3.12	-6.63
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCCC1	REAL250004712847	0	41	0.0	-9.47	316.82	3.60	-5.87
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCOCC1	REAL250004712848	0	39	0.0	-10.98	307.90	1.23	-9.75
CN1C=NN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712849	0	31	0.0	-18.19	263.67	1.75	-16.44
CCN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712850	0	35	0.0	-18.78	292.79	0.36	-18.42
CCN(CC)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712851	0	38	0.0	-16.79	312.61	1.27	-15.52
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CCCC1	REAL250004712852	0	41	0.0	-9.64	321.84	3.81	-5.83
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1C=CCCCC1	REAL250004712853	0	39	0.0	-8.98	292.64	3.06	-5.92
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=CC=NC=C1	REAL250004712854	0	33	0.0	-16.92	290.34	0.96	-15.96
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=COC=N1	REAL250004712855	0	30	0.0	-16.83	273.29	-2.55	-19.38
N#CSCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712856	0	27	0.0	-12.41	258.93	0.54	-11.87
CCC(C)C(=O)OCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712857	0	37	0.0	-13.61	301.23	2.07	-11.54
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1COCCO1	REAL250004712858	0	37	0.0	-11.65	301.57	-0.32	-11.97
CC1(CCCN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004712859	0	38	0.0	-9.75	305.60	3.14	-6.61
CC1(C)CC1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712860	0	38	0.0	-9.58	307.69	3.14	-6.44
CCC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004712861	0	34	0.0	-13.60	292.82	1.61	-11.99
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC(CO)CO1	REAL250004712862	0	37	0.0	-14.18	302.28	-2.72	-16.90
CCC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712863	0	33	0.0	-16.82	288.17	-3.61	-20.43
CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N(C)N=C1	REAL250004712864	0	35	0.0	-11.69	284.79	0.92	-10.77
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2(CC2F)C1	REAL250004712865	0	36	0.0	-12.09	301.40	3.23	-8.86
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004712866	0	35	0.0	-13.70	301.52	2.36	-11.34
CC1CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712867	0	38	0.0	-9.20	293.77	3.20	-6.00
CCOC(=O)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712868	0	35	0.0	-14.28	302.78	1.32	-12.96
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=CC=NC=C1	REAL250004712869	0	33	0.0	-16.92	290.34	0.96	-15.96
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1=NOC=C1	REAL250004712870	0	30	0.0	-16.64	272.94	0.13	-16.51
CC1=CN(C)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712871	0	35	0.0	-14.62	292.00	1.76	-12.86
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)N=C1	REAL250004712872	0	31	0.0	-12.50	275.71	0.85	-11.65
CC(CCN1C(=O)[C@@H]2CCCN2S1(=O)=O)C(F)F	REAL250004712873	0	34	0.0	-11.76	286.02	1.93	-9.83
COCCOCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712874	0	39	0.0	-14.03	325.31	-0.27	-14.30
CCCCC(O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712875	0	38	0.0	-11.04	307.57	0.37	-10.67
CC1CCOC1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712876	0	39	0.0	-10.78	307.05	1.15	-9.63
CC(C)CCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712877	0	41	0.0	-11.25	327.81	2.62	-8.63
CCCC(CCC)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712878	0	43	0.0	-8.75	325.45	3.99	-4.76
CCC(C)CC(C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712879	0	43	0.0	-8.86	326.39	3.83	-5.03
CCCCC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712880	0	36	0.0	-15.30	301.46	2.17	-13.13
CC1=CC=C(C(=O)CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712881	0	34	0.0	-16.38	299.80	1.70	-14.68
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CCCO1	REAL250004712882	0	35	0.0	-18.38	294.70	1.23	-17.15
CC(C)OC(=O)OCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712883	0	35	0.0	-14.06	294.92	1.25	-12.81
C=CCSCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712884	0	30	0.0	-10.56	271.02	1.53	-9.03
CC(C)CSCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712885	0	35	0.0	-9.82	297.32	2.27	-7.55
CCCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712886	0	35	0.0	-11.39	288.75	1.32	-10.07
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004712887	0	30	0.0	-13.08	264.23	0.67	-12.41
COC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=N1	REAL250004712888	0	35	0.0	-12.13	301.52	-0.62	-12.75
COC1=CC=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712889	0	35	0.0	-14.00	294.71	1.17	-12.83
CC1=CN=C(F)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004712890	0	34	0.0	-14.76	290.22	1.65	-13.11
CC1=CC(F)=NC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712891	0	34	0.0	-15.71	290.83	1.65	-14.06
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NC=CS1	REAL250004712892	0	28	0.0	-11.92	259.19	-0.17	-12.09
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C(C)O1	REAL250004712893	0	34	0.0	-13.86	285.93	-1.24	-15.10
CC1=NSC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004712894	0	30	0.0	-12.51	276.10	-0.03	-12.54
CCCCC(=O)OCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712895	0	37	0.0	-13.83	305.43	2.31	-11.52
CCCC(O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712896	0	35	0.0	-10.99	286.07	-0.41	-11.40
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCOC1	REAL250004712897	0	39	0.0	-10.60	307.74	1.23	-9.37
CC1CCC(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004712898	0	39	0.0	-11.08	313.71	1.53	-9.55
CN1C=C(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=N1	REAL250004712899	0	34	0.0	-17.08	292.86	-0.07	-17.15
CC1(C)CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004712900	0	36	0.0	-17.76	300.99	0.88	-16.88
C=C1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004712901	0	33	0.0	-10.02	275.60	2.25	-7.77
CC1=NC=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004712902	0	33	0.0	-13.32	277.70	-0.43	-13.75
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC=CCCC1	REAL250004712903	0	42	0.0	-9.87	311.62	3.67	-6.20
CC1=CC=C(OCCN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004712904	0	39	0.0	-15.18	323.05	4.67	-10.51
CC1=CC=CC(OCCN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004712905	0	39	0.0	-15.37	323.04	4.65	-10.72
CC1=CC=CC=C1OCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712906	0	39	0.0	-14.64	321.22	4.71	-9.93
CC1=NOC(C)=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712907	0	34	0.0	-12.30	280.16	2.79	-9.51
CC1(C)CS(=O)(=O)N(CC(=O)NC(N)=O)C1=O	REAL250004712908	0	30	0.0	-30.21	266.26	-2.52	-32.73
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2[N+](=O)[O-])C1=O	REAL250004712909	0	34	0.0	-17.77	283.84	5.42	-12.35
CC1(C)CS(=O)(=O)N(CCOC2=CC=CC=C2)C1=O	REAL250004712910	0	36	0.0	-15.20	301.63	3.98	-11.22
CC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004712911	0	30	0.0	-18.40	266.23	-3.14	-21.54
CNC(=O)NC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712912	0	33	0.0	-30.40	288.20	-1.12	-31.52
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=CN2)C1=O	REAL250004712913	0	32	0.0	-18.02	281.10	1.71	-16.31
CCCCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712914	0	38	0.0	-17.83	317.33	1.02	-16.81
COCCCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712915	0	39	0.0	-18.48	329.51	-0.69	-19.17
C=CCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712916	0	33	0.0	-17.73	287.14	0.04	-17.69
CC(C)(C)OC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712917	0	37	0.0	-16.48	303.40	3.18	-13.30
CN1C=CC(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004712918	0	35	0.0	-20.77	304.54	3.66	-17.11
CC1(C)CS(=O)(=O)N(CC(=O)NCCC#N)C1=O	REAL250004712919	0	33	0.0	-26.47	294.98	-0.01	-26.48
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)S2)C1=O	REAL250004712920	0	29	0.0	-11.34	281.26	3.63	-7.71
CC1(C)CS(=O)(=O)N(CC(=O)N2CCNC2=O)C1=O	REAL250004712921	0	34	0.0	-21.61	290.07	-1.16	-22.77
CC1(C)CS(=O)(=O)N(CC2=CC=CC(C#N)=C2)C1=O	REAL250004712922	0	33	0.0	-14.03	293.06	4.33	-9.70
CC(C)OC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712923	0	34	0.0	-17.28	290.59	2.78	-14.50
CC1(C)CS(=O)(=O)N(CC(=O)N2CCCC2)C1=O	REAL250004712924	0	36	0.0	-18.84	298.32	1.87	-16.97
CC1(C)CS(=O)(=O)N(CC(=O)N2CCCCC2)C1=O	REAL250004712925	0	39	0.0	-18.14	311.93	2.61	-15.53
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=CC=C2)C1=O	REAL250004712926	0	34	0.0	-19.44	294.65	3.89	-15.55
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=CC=C2F)C1=O	REAL250004712927	0	34	0.0	-21.62	299.43	3.97	-17.65
CC1(C)CS(=O)(=O)N(CC2CCCCC2)C1=O	REAL250004712928	0	38	0.0	-11.19	291.47	4.04	-7.15
CCNC(=O)NC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712929	0	36	0.0	-29.74	309.68	-0.28	-30.02
CCCCOC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712930	0	37	0.0	-16.80	313.34	3.64	-13.16
CC1=CC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712931	0	35	0.0	-14.09	287.88	4.79	-9.30
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2F)C1=O	REAL250004712932	0	32	0.0	-13.13	271.94	4.17	-8.96
CC1(C)CS(=O)(=O)N(CC2=CC=C(C#N)C=C2)C1=O	REAL250004712933	0	33	0.0	-13.04	292.76	4.34	-8.70
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)C=C2)C1=O	REAL250004712934	0	32	0.0	-11.02	288.85	4.47	-6.55
CC1(C)CS(=O)(=O)N(CC2=CC=C([N+](=O)[O-])C=C2)C1=O	REAL250004712935	0	34	0.0	-13.69	300.34	4.62	-9.07
CC1=CC=C(C)C(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004712936	0	38	0.0	-14.35	308.89	5.49	-8.86
CC1(C)CS(=O)(=O)N(CC=CC2=CC=CC=C2)C1=O	REAL250004712937	0	36	0.0	-13.76	305.07	5.22	-8.54
CCOC1=CC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712938	0	39	0.0	-11.84	312.91	5.47	-6.37
CC(C)C(C)NC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712939	0	41	0.0	-17.57	327.34	1.50	-16.07
CC1(C)CS(=O)(=O)N(CC2=CC=CC(F)=C2)C1=O	REAL250004712940	0	32	0.0	-12.37	278.65	4.01	-8.36
CC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004712941	0	35	0.0	-11.99	293.47	4.62	-7.37
CC(C)CNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712942	0	38	0.0	-19.41	314.50	1.00	-18.41
CCCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712943	0	35	0.0	-19.66	295.62	0.26	-19.40
COC(=O)CNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712944	0	35	0.0	-17.84	307.67	-0.40	-18.24
CCN(CC)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712945	0	38	0.0	-19.95	312.19	2.49	-17.46
CC1(C)CS(=O)(=O)N(CCCC2=CC=CC=C2)C1=O	REAL250004712946	0	38	0.0	-13.18	317.19	5.45	-7.73
COC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004712947	0	36	0.0	-13.83	301.73	3.24	-10.59
CC(C)NC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712948	0	35	0.0	-18.11	294.96	0.30	-17.81
CCC(C)NC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712949	0	38	0.0	-17.93	315.59	1.26	-16.67
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=CS1	REAL250004712950	0	31	0.0	-14.57	280.76	1.62	-12.95
CC1(C)CS(=O)(=O)N(CC2CCCCO2)C1=O	REAL250004712951	0	36	0.0	-13.15	286.74	2.67	-10.48
CC1(C)CS(=O)(=O)N(CC2CC2(Cl)Cl)C1=O	REAL250004712952	0	29	0.0	-12.94	277.42	3.46	-9.48
CC1(C)CS(=O)(=O)N(CC(=O)NC2CC2)C1=O	REAL250004712953	0	33	0.0	-19.68	284.22	0.35	-19.33
CC1(C)CS(=O)(=O)N(CC(=O)NC2=CC=CC=C2)C1=O	REAL250004712954	0	36	0.0	-19.32	308.42	2.38	-16.94
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=C(F)C=C2)C1=O	REAL250004712955	0	34	0.0	-18.47	301.04	3.96	-14.51
CC1(C)CS(=O)(=O)N(CC(=O)N2CCOCC2)C1=O	REAL250004712956	0	37	0.0	-18.73	303.08	0.16	-18.57
CC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004712957	0	35	0.0	-12.01	293.65	4.61	-7.40
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC(C)=C1	REAL250004712958	0	38	0.0	-12.10	314.90	5.27	-6.83
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=CS2)C1=O	REAL250004712959	0	31	0.0	-18.51	285.53	3.00	-15.51
CC1(C)CS(=O)(=O)N(CC(=O)NC2CCCC2)C1=O	REAL250004712960	0	39	0.0	-19.58	318.14	1.65	-17.93
CSC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004712961	0	36	0.0	-12.29	312.23	4.97	-7.32
CC1(C)CS(=O)(=O)N(CC2=CC=CC(Cl)=C2)C1=O	REAL250004712962	0	32	0.0	-11.66	288.97	4.45	-7.21
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2Cl)C1=O	REAL250004712963	0	32	0.0	-11.42	277.39	4.40	-7.02
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004712964	0	32	0.0	-11.42	278.53	4.02	-7.40
CC(C)(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712965	0	36	0.0	-17.31	295.09	2.83	-14.48
CC1(C)CS(=O)(=O)N(CC2=CC=CC([N+](=O)[O-])=C2)C1=O	REAL250004712966	0	34	0.0	-15.69	300.46	4.61	-11.08
CC1(C)CS(=O)(=O)N(CC2=NC3=CC=CC=C3O2)C1=O	REAL250004712967	0	34	0.0	-18.80	296.46	0.91	-17.89
CC1(C)CS(=O)(=O)N(CC2=CC=CC(F)=C2)C1=O	REAL250004712968	0	32	0.0	-12.37	278.65	4.01	-8.36
CC1(C)CS(=O)(=O)N(CCCOC2=CC=CC=C2)C1=O	REAL250004712969	0	39	0.0	-14.79	325.67	4.26	-10.53
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004712970	0	31	0.0	-17.07	270.89	2.06	-15.01
CC1(C)CS(=O)(=O)N(CC2=NC(N)=NC(N)=N2)C1=O	REAL250004712971	0	33	0.0	-17.64	289.32	1.37	-16.27
CN1C(Cl)=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712972	0	32	0.0	-14.76	284.95	2.62	-12.14
CCCCCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712973	0	41	0.0	-17.84	338.83	1.80	-16.04
CC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004712974	0	35	0.0	-12.01	293.65	4.61	-7.40
C#CCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712975	0	31	0.0	-17.90	280.11	-0.01	-17.91
CCCN1N=NN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712976	0	36	0.0	-16.94	301.87	1.69	-15.25
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=C(F)C=C2)C1=O	REAL250004712977	0	34	0.0	-18.47	301.04	3.96	-14.51
CC1(C)CS(=O)(=O)N(CC2=CC=CC(F)=C2F)C1=O	REAL250004712978	0	32	0.0	-15.58	278.88	3.97	-11.61
CC1(C)CS(=O)(=O)N(CC2=C(Cl)SN=N2)C1=O	REAL250004712979	0	27	0.0	-13.41	262.86	1.05	-12.36
CC1=CC=C(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004712980	0	37	0.0	-19.20	316.05	4.56	-14.64
CC1(C)CS(=O)(=O)N(CCC(F)(F)F)C1=O	REAL250004712981	0	28	0.0	-12.23	253.73	2.03	-10.20
CC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004712982	0	31	0.0	-16.17	270.89	2.09	-14.08
CC1(C)CS(=O)(=O)N(CC2=CC=C(C(N)=O)C=C2)C1=O	REAL250004712983	0	36	0.0	-17.35	306.52	0.73	-16.62
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004712984	0	30	0.0	-17.55	265.70	-0.56	-18.11
COC1=CC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712985	0	36	0.0	-12.24	293.76	4.53	-7.71
CC1(C)CS(=O)(=O)N(CC2=CC=CC(C#N)=C2)C1=O	REAL250004712986	0	33	0.0	-14.03	293.06	4.33	-9.70
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2C#N)C1=O	REAL250004712987	0	33	0.0	-16.91	288.62	4.55	-12.36
CN1C=CC=C1C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712988	0	35	0.0	-19.23	298.92	3.43	-15.80
COC1=CC=C(C)C=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712989	0	39	0.0	-12.24	315.07	5.20	-7.04
CC1=CC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004712990	0	35	0.0	-14.09	287.88	4.79	-9.30
CC1(C)CS(=O)(=O)N(CC(=O)C2CCCCC2)C1=O	REAL250004712991	0	40	0.0	-15.67	320.80	4.35	-11.32
CCC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004712992	0	33	0.0	-19.04	287.55	-2.38	-21.42
CC1(C)CS(=O)(=O)N(CC(=O)NC2=NOC=C2)C1=O	REAL250004712993	0	32	0.0	-20.60	282.33	0.73	-19.87
CC1(C)CS(=O)(=O)N(CC2=CC(C#N)=CC=C2F)C1=O	REAL250004712994	0	33	0.0	-14.73	293.45	4.30	-10.43
CC1(C)CS(=O)(=O)N(CC2=CC=C(C#N)C=C2F)C1=O	REAL250004712995	0	33	0.0	-14.56	293.35	4.29	-10.27
CC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004712996	0	30	0.0	-15.62	265.70	-0.47	-16.09
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)N=C2)C1=O	REAL250004712997	0	31	0.0	-12.65	283.90	2.59	-10.06
CC1(C)CS(=O)(=O)N(CC(=O)N2CCC2)C1=O	REAL250004712998	0	33	0.0	-20.07	281.97	1.17	-18.90
CC1(C)CS(=O)(=O)N(CC2=CN3C=CC=NC3=N2)C1=O	REAL250004712999	0	34	0.0	-25.06	296.02	4.98	-20.08
CC1=CC(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)=C(C)N1	REAL250004713000	0	38	0.0	-18.30	322.21	3.08	-15.22
CCCC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713001	0	36	0.0	-15.16	308.69	0.91	-14.25
CC1(C)CS(=O)(=O)N(CC(=O)NCC2CC2)C1=O	REAL250004713002	0	36	0.0	-17.78	305.88	1.05	-16.73
CCC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=CS1	REAL250004713003	0	34	0.0	-14.43	302.26	2.38	-12.05
CC(C)C1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713004	0	36	0.0	-15.42	308.01	0.60	-14.82
CCC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713005	0	33	0.0	-15.38	287.19	0.14	-15.24
CC1(C)CS(=O)(=O)N(CC2=CN3C=CC=CC3=N2)C1=O	REAL250004713006	0	35	0.0	-19.84	301.11	4.42	-15.42
CC1(C)CS(=O)(=O)N(CC2=NN=NN2C2CC2)C1=O	REAL250004713007	0	34	0.0	-17.92	286.55	1.72	-16.20
CC1(C)CS(=O)(=O)N(CC2=CC=CC=N2)C1=O	REAL250004713008	0	31	0.0	-14.96	268.74	2.09	-12.87
CC1(C)CS(=O)(=O)N(CC2=CSC=N2)C1=O	REAL250004713009	0	28	0.0	-14.30	258.74	0.92	-13.38
CC1(C)CS(=O)(=O)N(CC2=NC=CN2C(F)F)C1=O	REAL250004713010	0	32	0.0	-18.92	280.97	2.59	-16.33
CC1(C)CS(=O)(=O)N(CC2=CC=C([N+](=O)[O-])C=C2)C1=O	REAL250004713011	0	34	0.0	-13.69	300.34	4.62	-9.07
CCN(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713012	0	35	0.0	-20.46	292.22	1.58	-18.88
CC1(C)CS(=O)(=O)N(CC2=CC=CC(C(N)=O)=C2)C1=O	REAL250004713013	0	36	0.0	-19.75	306.75	0.72	-19.03
CCCCC(CC)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713014	0	43	0.0	-10.72	321.93	4.85	-5.87
CCCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713015	0	43	0.0	-11.95	343.10	5.56	-6.39
CCCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713016	0	43	0.0	-11.95	343.10	5.56	-6.39
CCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713017	0	40	0.0	-11.92	321.60	4.78	-7.14
CCCCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713018	0	46	0.0	-11.92	364.60	6.35	-5.57
CCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713019	0	40	0.0	-11.92	321.60	4.78	-7.14
CC1(C)CS(=O)(=O)N(CC2=CC=CC([N+](=O)[O-])=C2)C1=O	REAL250004713020	0	34	0.0	-15.69	300.46	4.61	-11.08
CN1C=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC1=O	REAL250004713021	0	35	0.0	-21.56	298.95	2.71	-18.85
CCOC(=O)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713022	0	37	0.0	-17.33	312.93	3.39	-13.94
CC1(C)CS(=O)(=O)N(CCOCC(F)(F)F)C1=O	REAL250004713023	0	32	0.0	-15.41	286.86	1.91	-13.50
CN1C=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713024	0	32	0.0	-15.77	268.66	2.24	-13.53
CC1=CC=CC=C1C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713025	0	37	0.0	-17.01	310.75	4.57	-12.44
CC1(C)CS(=O)(=O)N(CC2=CC=CC=N2)C1=O	REAL250004713026	0	31	0.0	-14.96	268.74	2.09	-12.87
CCCCOCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713027	0	38	0.0	-13.53	310.29	3.04	-10.49
CC1=C(C)OC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713028	0	34	0.0	-17.47	292.70	0.07	-17.40
C=C(Br)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713029	0	26	0.0	-11.66	244.09	2.19	-9.47
CC1(C)CS(=O)(=O)N(CCN2C=CC=N2)C1=O	REAL250004713030	0	32	0.0	-16.54	276.68	1.88	-14.66
CN(C(=O)CN1C(=O)C(C)(C)CS1(=O)=O)C1CC1	REAL250004713031	0	36	0.0	-18.84	298.70	2.01	-16.83
CC1(C)CS(=O)(=O)N(CC(=O)NCC#N)C1=O	REAL250004713032	0	30	0.0	-18.67	273.68	-0.79	-19.46
CC1(C)CS(=O)(=O)N(CC2=NOC(C3CC3)=N2)C1=O	REAL250004713033	0	34	0.0	-16.92	297.32	1.00	-15.92
CCCC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713034	0	36	0.0	-16.35	308.68	0.98	-15.37
CC1(C)CS(=O)(=O)N(CCCN2CCOC2=O)C1=O	REAL250004713035	0	37	0.0	-22.57	312.09	1.78	-20.79
CC1(C)CS(=O)(=O)N(CC2=NN=C(C3CC3)O2)C1=O	REAL250004713036	0	34	0.0	-17.97	297.64	-1.49	-19.46
CC(C)C1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713037	0	36	0.0	-16.47	308.01	0.80	-15.67
CCC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713038	0	33	0.0	-16.89	287.18	0.21	-16.68
CCCC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004713039	0	41	0.0	-11.58	336.51	6.17	-5.41
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C(C)S1	REAL250004713040	0	35	0.0	-13.99	302.93	4.64	-9.35
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004713041	0	32	0.0	-11.42	278.53	4.02	-7.40
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2F)C1=O	REAL250004713042	0	32	0.0	-13.13	271.94	4.17	-8.96
CC(C)C1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713043	0	36	0.0	-17.57	308.54	-1.78	-19.35
CN1N=NN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713044	0	30	0.0	-17.47	258.56	-0.10	-17.57
CC1(C)CS(=O)(=O)N(CC2=NN=C3CCCN23)C1=O	REAL250004713045	0	35	0.0	-21.14	289.35	3.57	-17.57
CC(C)(C)OC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713046	0	37	0.0	-16.48	303.40	3.18	-13.30
CC1=CC(C)=C(CN2C(=O)C(C)(C)CS2(=O)=O)C(C)=C1	REAL250004713047	0	41	0.0	-11.43	314.27	5.70	-5.73
CC1(C)CS(=O)(=O)N(CCN2C=NC=N2)C1=O	REAL250004713048	0	31	0.0	-17.74	271.44	3.31	-14.43
CC1(C)CS(=O)(=O)N(CC2CCCCC2)C1=O	REAL250004713049	0	38	0.0	-11.19	291.47	4.04	-7.15
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C=C2C#N)C1=O	REAL250004713050	0	33	0.0	-15.11	294.81	4.62	-10.49
CC1=NON=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713051	0	30	0.0	-16.62	260.71	0.55	-16.07
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC(C)=C1	REAL250004713052	0	38	0.0	-12.10	314.90	5.27	-6.83
CC1(C)CS(=O)(=O)N(CC2CCOCC2)C1=O	REAL250004713053	0	36	0.0	-12.48	282.59	1.63	-10.85
CC1(C)CS(=O)(=O)N(CC(=O)NCC2CCC2)C1=O	REAL250004713054	0	39	0.0	-17.65	322.57	1.54	-16.11
CC1(C)CS(=O)(=O)N(CC(F)(F)C(F)F)C1=O	REAL250004713055	0	28	0.0	-16.76	256.26	2.13	-14.63
CCC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004713056	0	38	0.0	-11.75	315.02	5.39	-6.36
CC1(C)CS(=O)(=O)N(CCCS(C)(=O)=O)C1=O	REAL250004713057	0	34	0.0	-23.75	299.42	-0.80	-24.55
COC(=O)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713058	0	34	0.0	-17.55	291.07	2.47	-15.08
CC(C)C1=CN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713059	0	37	0.0	-16.32	313.82	0.90	-15.42
CC1(C)CS(=O)(=O)N(CC2=NOC3=C2CCCC3)C1=O	REAL250004713060	0	38	0.0	-15.59	306.05	4.12	-11.47
CSCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713061	0	32	0.0	-13.82	280.35	2.90	-10.92
CC1(C)CS(=O)(=O)N(CC2=CC=C3CCCC3=C2)C1=O	REAL250004713062	0	39	0.0	-12.36	317.53	5.86	-6.50
COCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713063	0	38	0.0	-13.64	312.28	2.29	-11.35
CC(C)N1C=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713064	0	38	0.0	-16.73	317.21	3.00	-13.73
CC1=CN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713065	0	31	0.0	-16.81	271.55	-0.53	-17.34
CN1N=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713066	0	31	0.0	-15.85	262.21	2.34	-13.51
C=C(CN1C(=O)C(C)(C)CS1(=O)=O)C(=O)OCC	REAL250004713067	0	35	0.0	-14.36	301.87	3.35	-11.01
CC(C)OCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713068	0	38	0.0	-13.84	311.41	2.44	-11.40
CCOC(=O)CCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713069	0	40	0.0	-15.38	334.43	4.17	-11.21
CC1=CC=CC(C)=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713070	0	38	0.0	-11.21	292.86	5.05	-6.16
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C(F)=C2)C1=O	REAL250004713071	0	32	0.0	-13.38	286.45	4.04	-9.34
CC1(C)CS(=O)(=O)N(CC2=CC=CC(Cl)=N2)C1=O	REAL250004713072	0	31	0.0	-15.48	285.62	2.52	-12.96
CON(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713073	0	33	0.0	-18.46	284.34	0.47	-17.99
CC1=NOC(CCCN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713074	0	36	0.0	-17.15	308.58	1.05	-16.10
CC1(C)CS(=O)(=O)N(CC2=CC=NC(Cl)=C2)C1=O	REAL250004713075	0	31	0.0	-13.59	285.76	2.57	-11.02
CC1=CSC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713076	0	31	0.0	-15.06	280.54	1.65	-13.41
CC1(C)CS(=O)(=O)N(CC2CCOCC2)C1=O	REAL250004713077	0	36	0.0	-12.48	282.59	1.63	-10.85
CC1(C)CS(=O)(=O)N(CCOCC2CCCO2)C1=O	REAL250004713078	0	40	0.0	-16.65	324.36	1.97	-14.68
CN1C=C(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)C=N1	REAL250004713079	0	34	0.0	-20.60	299.65	1.79	-18.81
CCC1=CN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713080	0	34	0.0	-16.42	293.03	0.25	-16.17
CC1(C)CS(=O)(=O)N(CC(Cl)=CCl)C1=O	REAL250004713081	0	26	0.0	-11.72	254.17	2.63	-9.09
CC1=NC(C)=C(CN2C(=O)C(C)(C)CS2(=O)=O)S1	REAL250004713082	0	34	0.0	-12.81	293.81	2.37	-10.44
CC1(C)CS(=O)(=O)N(CC(=O)C2CCCC2)C1=O	REAL250004713083	0	37	0.0	-15.86	302.18	3.73	-12.13
CC1=C(C)SC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713084	0	34	0.0	-14.74	301.14	2.41	-12.33
COC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713085	0	35	0.0	-14.78	300.95	0.56	-14.22
CC1(C)CS(=O)(=O)N(CCCCCCCO)C1=O	REAL250004713086	0	41	0.0	-14.40	333.03	1.44	-12.96
CC1(C)CS(=O)(=O)N(CCC2CCCC2)C1=O	REAL250004713087	0	38	0.0	-11.73	300.53	4.27	-7.46
COCCOCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713088	0	36	0.0	-15.70	300.92	0.78	-14.92
CC(C)(C#N)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713089	0	38	0.0	-14.68	311.63	3.74	-10.94
CCOC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)N=C1	REAL250004713090	0	38	0.0	-14.68	320.19	2.27	-12.41
CC1(C)CS(=O)(=O)N(CCCS(C)(=O)=O)C1=O	REAL250004713091	0	34	0.0	-23.75	299.42	-0.80	-24.55
CC1=CC=CC=C1CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713092	0	41	0.0	-13.15	333.91	5.97	-7.18
CCOCCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713093	0	39	0.0	-20.02	329.58	-0.46	-20.48
CC1(C)CS(=O)(=O)N(CC2(CO)COC2)C1=O	REAL250004713094	0	34	0.0	-14.03	268.22	-1.96	-15.99
CC1(C)CS(=O)(=O)N(CC2=CC(F)=CC=C2F)C1=O	REAL250004713095	0	32	0.0	-12.94	279.12	3.98	-8.96
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C=C2F)C1=O	REAL250004713096	0	32	0.0	-12.81	279.03	3.98	-8.83
CC1(C)CS(=O)(=O)N(CC2CCCOC2)C1=O	REAL250004713097	0	36	0.0	-12.65	282.48	1.66	-10.99
CCC1=NOC(C)=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713098	0	37	0.0	-12.22	302.20	3.53	-8.69
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=NN1C	REAL250004713099	0	35	0.0	-17.45	296.58	2.08	-15.37
COCCC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713100	0	34	0.0	-17.62	291.71	0.91	-16.71
CC1(C)CS(=O)(=O)N(CCC2CCOC2=O)C1=O	REAL250004713101	0	35	0.0	-19.11	290.84	2.77	-16.34
CC1(C)CS(=O)(=O)N(CC2=CC3=CC=CC=C3O2)C1=O	REAL250004713102	0	35	0.0	-16.17	301.85	4.43	-11.74
CC1(C)CS(=O)(=O)N(CC2=CC(F)=CC=C2C#N)C1=O	REAL250004713103	0	33	0.0	-15.26	295.03	4.62	-10.64
CC1(C)CS(=O)(=O)N(CC2=CN=C(Cl)S2)C1=O	REAL250004713104	0	28	0.0	-12.22	275.97	1.66	-10.56
CCOC(=O)COCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713105	0	38	0.0	-19.57	323.66	3.01	-16.56
COC1=NC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713106	0	35	0.0	-13.04	291.43	1.92	-11.12
CSCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713107	0	32	0.0	-13.82	280.35	2.90	-10.92
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C(C#N)=C2)C1=O	REAL250004713108	0	33	0.0	-14.85	300.48	4.34	-10.51
CC(C)(C)OCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713109	0	41	0.0	-13.47	325.62	2.82	-10.65
CN1N=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713110	0	32	0.0	-13.25	267.85	1.42	-11.83
CC1=NC=C(CN2C(=O)C(C)(C)CS2(=O)=O)S1	REAL250004713111	0	31	0.0	-13.45	280.89	1.86	-11.59
COC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC=N1	REAL250004713112	0	35	0.0	-14.65	301.08	0.63	-14.02
CC1(C)CS(=O)(=O)N(CCSC2=CC=CC=C2)C1=O	REAL250004713113	0	36	0.0	-13.78	314.31	5.11	-8.67
CN(C(=O)CN1C(=O)C(C)(C)CS1(=O)=O)C1CC1	REAL250004713114	0	36	0.0	-18.84	298.70	2.01	-16.83
COCCOCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713115	0	36	0.0	-15.70	300.92	0.78	-14.92
CC1(C)CS(=O)(=O)N(CC#CC2=CC=C(F)C=C2)C1=O	REAL250004713116	0	34	0.0	-15.09	308.10	5.47	-9.62
CC1(C)CS(=O)(=O)N(CC2=NC=CS2)C1=O	REAL250004713117	0	28	0.0	-14.01	259.00	1.05	-12.96
COCC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713118	0	39	0.0	-13.73	328.82	3.64	-10.09
CC1(C)CS(=O)(=O)N(CC2=CC=NC(C#N)=C2)C1=O	REAL250004713119	0	32	0.0	-14.84	288.25	2.47	-12.37
CCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713120	0	40	0.0	-11.92	321.60	4.78	-7.14
CC1(C)CS(=O)(=O)N(CCCCC(F)(F)F)C1=O	REAL250004713121	0	34	0.0	-12.93	296.74	3.61	-9.32
CC(C)CSCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713122	0	41	0.0	-13.35	342.12	5.16	-8.19
CC1(C)CS(=O)(=O)N(CC(=O)N2CCCC2)C1=O	REAL250004713123	0	36	0.0	-18.84	298.32	1.87	-16.97
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=C(C)S1	REAL250004713124	0	34	0.0	-14.24	294.46	2.50	-11.74
CC1(C)CS(=O)(=O)N(CC(=O)NCC2CC2)C1=O	REAL250004713125	0	36	0.0	-17.78	305.88	1.05	-16.73
COC(=O)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713126	0	34	0.0	-17.55	291.07	2.47	-15.08
CN(C)C(=O)OCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713127	0	36	0.0	-17.63	302.70	1.49	-16.14
CC1(C)CS(=O)(=O)N(CCCC2=CSC=C2)C1=O	REAL250004713128	0	35	0.0	-13.12	306.99	4.38	-8.74
CC1=CC(F)=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713129	0	35	0.0	-14.06	292.14	4.81	-9.25
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004713130	0	32	0.0	-11.42	278.53	4.02	-7.40
COCC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713131	0	34	0.0	-17.84	299.45	-1.51	-19.35
CC1(C)CS(=O)(=O)N(CC2CCC(C)(C)CC2)C1=O	REAL250004713132	0	44	0.0	-10.92	325.43	4.90	-6.02
CC1=CC=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713133	0	34	0.0	-13.72	277.36	2.58	-11.14
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)C=N2)C1=O	REAL250004713134	0	31	0.0	-13.30	285.51	2.58	-10.72
COCC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713135	0	34	0.0	-17.06	299.37	-1.49	-18.55
CC1=CC=CC(CCCN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713136	0	41	0.0	-13.59	338.41	6.12	-7.47
CC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)S1	REAL250004713137	0	30	0.0	-16.86	275.41	0.71	-16.15
CC1(C)CS(=O)(=O)N(CC2=CC=C3CCCC3=C2)C1=O	REAL250004713138	0	39	0.0	-12.36	317.53	5.86	-6.50
CC1(C)CS(=O)(=O)N(CN2CCCCC2=O)C1=O	REAL250004713139	0	36	0.0	-17.44	293.58	2.22	-15.22
CC(C)COC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713140	0	37	0.0	-16.88	311.95	3.52	-13.36
CC1(C)CS(=O)(=O)N(CC2=CC=C(CF)C=C2)C1=O	REAL250004713141	0	35	0.0	-13.00	300.11	4.77	-8.23
CC1(C)CS(=O)(=O)N(CC(=O)C2CCOCC2)C1=O	REAL250004713142	0	38	0.0	-19.13	311.35	1.94	-17.19
CC(C)(C)OCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713143	0	38	0.0	-13.39	301.59	2.59	-10.80
CC(C)C1=C(CN2C(=O)C(C)(C)CS2(=O)=O)N=CO1	REAL250004713144	0	37	0.0	-14.91	299.13	1.01	-13.90
CC1(C)CS(=O)(=O)N(CC2=CC=C(CO)C=C2)C1=O	REAL250004713145	0	36	0.0	-14.21	304.94	1.28	-12.93
CCCC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004713146	0	41	0.0	-11.58	336.51	6.17	-5.41
CC1(C)CS(=O)(=O)N(CC2=CC=C3COCC3=C2)C1=O	REAL250004713147	0	37	0.0	-13.46	309.70	3.21	-10.25
CC1(C)CS(=O)(=O)N(CCCC2=CC=CC(F)=C2)C1=O	REAL250004713148	0	38	0.0	-14.35	323.42	5.52	-8.83
CC1=CN=C(CN2C(=O)C(C)(C)CS2(=O)=O)S1	REAL250004713149	0	31	0.0	-15.10	280.66	1.85	-13.25
CC1(C)CS(=O)(=O)N(CC2=CC=C(C#N)C=C2)C1=O	REAL250004713150	0	33	0.0	-13.04	292.76	4.34	-8.70
CC1(C)CS(=O)(=O)N(CCN2C=CC=CC2=O)C1=O	REAL250004713151	0	35	0.0	-23.49	299.25	2.99	-20.50
CC1=CC=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713152	0	33	0.0	-16.94	285.78	1.79	-15.15
CN1C=C(CN2C(=O)C(C)(C)CS2(=O)=O)N=N1	REAL250004713153	0	31	0.0	-19.37	270.94	0.42	-18.95
C=CCCC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713154	0	34	0.0	-17.51	292.35	3.16	-14.35
CC1=NC(CCN2C(=O)C(C)(C)CS2(=O)=O)=CS1	REAL250004713155	0	34	0.0	-15.35	301.95	2.39	-12.96
CC1=NOC(C)=C1CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713156	0	37	0.0	-14.62	312.98	3.44	-11.18
CC1(C)CS(=O)(=O)N(CC(=O)C2CCCCC2)C1=O	REAL250004713157	0	40	0.0	-15.67	320.80	4.35	-11.32
CC1(C)CS(=O)(=O)N(CC2=CC=CC(C#N)=C2F)C1=O	REAL250004713158	0	33	0.0	-16.46	292.34	4.52	-11.94
COC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713159	0	36	0.0	-13.83	301.73	3.24	-10.59
CC1(C)CS(=O)(=O)N(CC2=CC=C(C#N)C=N2)C1=O	REAL250004713160	0	32	0.0	-15.08	289.66	2.48	-12.60
CC1(C)CS(=O)(=O)N(CC2=NC=C(C3CC3)O2)C1=O	REAL250004713161	0	35	0.0	-16.58	303.15	1.07	-15.51
C=CCCC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713162	0	34	0.0	-17.51	292.35	3.16	-14.35
CC(C)C1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713163	0	40	0.0	-15.03	328.89	3.93	-11.10
CC1(C)CS(=O)(=O)N(CC(=O)C2CCOC2)C1=O	REAL250004713164	0	35	0.0	-18.77	292.68	1.12	-17.65
CC1CCC(CN2C(=O)C(C)(C)CS2(=O)=O)CC1	REAL250004713165	0	41	0.0	-11.03	305.24	4.41	-6.62
CC1CCCC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713166	0	41	0.0	-11.03	312.19	4.62	-6.41
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C=C2F)C1=O	REAL250004713167	0	32	0.0	-12.81	279.03	3.98	-8.83
CC1(C)CS(=O)(=O)N(CC2CCCCCC2)C1=O	REAL250004713168	0	41	0.0	-11.18	303.20	4.45	-6.73
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2Cl)C1=O	REAL250004713169	0	32	0.0	-11.42	277.39	4.40	-7.02
CC1(C)CS(=O)(=O)N(CCOCC2CC2)C1=O	REAL250004713170	0	36	0.0	-13.74	298.95	3.03	-10.71
CC1(C)CS(=O)(=O)N(CC2=CN=CC(F)=C2)C1=O	REAL250004713171	0	31	0.0	-12.90	275.06	2.20	-10.70
CSC1=CC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713172	0	36	0.0	-15.53	307.58	5.21	-10.32
CC1=CC=C(CCCN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004713173	0	41	0.0	-13.59	338.43	6.14	-7.45
CCC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)S1	REAL250004713174	0	33	0.0	-16.47	296.81	1.47	-15.00
CC1(C)CS(=O)(=O)N(CC2=NN=NN2CC2CC2)C1=O	REAL250004713175	0	37	0.0	-16.89	312.26	2.47	-14.42
CN(C)C1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC=N1	REAL250004713176	0	39	0.0	-14.87	323.24	3.66	-11.21
COC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004713177	0	36	0.0	-12.76	301.53	3.24	-9.52
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)S2)C1=O	REAL250004713178	0	29	0.0	-11.34	281.26	3.63	-7.71
CC1(C)CS(=O)(=O)N(CC(=O)CC2=CC=CC=C2)C1=O	REAL250004713179	0	37	0.0	-19.28	318.04	4.82	-14.46
CC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1C	REAL250004713180	0	38	0.0	-13.02	312.17	5.12	-7.90
CC1(C)CS(=O)(=O)N(CCC2=CC=CC=C2F)C1=O	REAL250004713181	0	35	0.0	-14.98	301.26	4.70	-10.28
CC1(C)CS(=O)(=O)N(CC2CC3(CC3)C(=O)O2)C1=O	REAL250004713182	0	36	0.0	-19.18	302.16	4.09	-15.09
CC1=CC=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713183	0	34	0.0	-14.83	290.25	2.76	-12.07
CC1(C)CS(=O)(=O)N(CC#CC2=CC=CC=C2)C1=O	REAL250004713184	0	34	0.0	-16.65	301.70	5.41	-11.24
CC1(C)CS(=O)(=O)N(CC(=O)C2=CSC=N2)C1=O	REAL250004713185	0	30	0.0	-18.86	281.39	1.11	-17.75
CC1(C)CS(=O)(=O)N(CC(=O)C2CC3CCC2C3)C1=O	REAL250004713186	0	41	0.0	-15.75	320.47	4.65	-11.10
CC1(C)CS(=O)(=O)N(CC2=C(F)C=CC=C2F)C1=O	REAL250004713187	0	32	0.0	-15.05	280.90	3.95	-11.10
CC1(C)CS(=O)(=O)N(CCC2CCCO2)C1=O	REAL250004713188	0	36	0.0	-13.56	292.21	2.02	-11.54
CC(C)(C)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713189	0	40	0.0	-11.78	312.34	4.13	-7.65
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2C#N)C1=O	REAL250004713190	0	33	0.0	-16.91	288.62	4.55	-12.36
COC(C)(C)CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713191	0	38	0.0	-13.08	298.89	1.74	-11.34
CC1(C)CS(=O)(=O)N(CCOCC(F)F)C1=O	REAL250004713192	0	32	0.0	-17.69	280.30	1.77	-15.92
CC1(C)CS(=O)(=O)N(CC2=CC(F)=CC(F)=C2)C1=O	REAL250004713193	0	32	0.0	-11.42	284.84	4.09	-7.33
CCC1=CC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713194	0	38	0.0	-13.87	306.22	5.48	-8.39
CC1(C)CS(=O)(=O)N(CC2=CN=C(Cl)C=N2)C1=O	REAL250004713195	0	30	0.0	-13.70	280.45	0.65	-13.05
CC1(C)CS(=O)(=O)N(CC2=NC=C(Cl)S2)C1=O	REAL250004713196	0	28	0.0	-12.52	275.98	1.67	-10.85
CC1=CC(C#N)=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713197	0	36	0.0	-15.31	309.35	5.14	-10.17
CC1=CC(F)=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713198	0	35	0.0	-14.06	292.14	4.81	-9.25
CCCCCCC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713199	0	42	0.0	-17.65	344.03	4.95	-12.70
CCC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713200	0	38	0.0	-12.52	316.65	5.35	-7.17
CC1(C)CS(=O)(=O)N(CCCCC2=CC=CC=C2)C1=O	REAL250004713201	0	41	0.0	-13.09	338.69	6.23	-6.86
CC1=CC=C(F)C=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713202	0	35	0.0	-14.38	293.88	4.88	-9.50
CN1N=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713203	0	32	0.0	-13.25	267.85	1.42	-11.83
CC1(C)CS(=O)(=O)N(CCC2OCCO2)C1=O	REAL250004713204	0	34	0.0	-14.64	283.34	0.55	-14.09
CC1(C)CS(=O)(=O)N(CC(=O)C2CCCOC2)C1=O	REAL250004713205	0	38	0.0	-15.73	311.56	1.95	-13.78
CC1(C)CS(=O)(=O)N(CC2=NC=NN2CCF)C1=O	REAL250004713206	0	34	0.0	-15.19	293.13	3.28	-11.91
CC(C)SCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713207	0	35	0.0	-12.65	298.59	3.63	-9.02
COC(=O)CC1(CN2C(=O)C(C)(C)CS2(=O)=O)CC1	REAL250004713208	0	38	0.0	-13.75	310.54	3.69	-10.06
CC(C)(C)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713209	0	40	0.0	-11.78	312.34	4.13	-7.65
COC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)N=N1	REAL250004713210	0	34	0.0	-16.67	296.01	-0.75	-17.42
CC1(C)CS(=O)(=O)N(CC2CNC(=O)O2)C1=O	REAL250004713211	0	31	0.0	-23.11	265.27	-1.75	-24.86
CC(C#N)OCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713212	0	33	0.0	-17.71	286.89	1.90	-15.81
CC1(C)CS(=O)(=O)N(CC(=O)C(F)F)C1=O	REAL250004713213	0	27	0.0	-17.95	249.81	1.27	-16.68
CC1=NOC(C)=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713214	0	34	0.0	-12.30	280.16	2.79	-9.51
COC(C)(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713215	0	37	0.0	-15.17	303.76	1.27	-13.90
COC(=O)C(C)(C)CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713216	0	40	0.0	-16.87	324.51	3.37	-13.50
CC(C)(C)SCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713217	0	38	0.0	-12.56	315.18	4.10	-8.46
CC1(C)CS(=O)(=O)N(CC2=C(Cl)C=CS2)C1=O	REAL250004713218	0	29	0.0	-12.01	277.66	3.50	-8.51
CN1C=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713219	0	32	0.0	-17.29	277.09	1.62	-15.67
COCCSCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713220	0	39	0.0	-13.72	335.66	2.84	-10.88
C=CCN1CCC(N2C(=O)C(C)(C)CS2(=O)=O)C1=O	REAL250004713221	0	37	0.0	-20.60	308.53	2.20	-18.40
C=CCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713222	0	38	0.0	-12.17	312.92	4.56	-7.61
CC1(C)CS(=O)(=O)N(CC(=O)CC2CC2)C1=O	REAL250004713223	0	34	0.0	-16.47	289.19	3.36	-13.11
CC(C)N1N=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713224	0	37	0.0	-14.98	299.86	4.06	-10.92
CC(C)CC(C)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713225	0	40	0.0	-11.09	307.40	4.41	-6.68
CC1(C)CS(=O)(=O)N(CC(=O)C2CCC2)C1=O	REAL250004713226	0	34	0.0	-16.05	285.06	3.12	-12.93
CC1(C)CS(=O)(=O)N(CC(=O)C2=NC=CS2)C1=O	REAL250004713227	0	30	0.0	-17.48	281.80	1.17	-16.31
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC=C1C#N	REAL250004713228	0	36	0.0	-12.82	311.89	4.84	-7.98
COC(=O)CCC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713229	0	36	0.0	-18.22	313.50	2.63	-15.59
CC1(C)CS(=O)(=O)N(CCOC2CCCC2)C1=O	REAL250004713230	0	39	0.0	-13.45	311.96	3.53	-9.92
COC(C)(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713231	0	37	0.0	-15.17	303.76	1.27	-13.90
CCC1=CC=CC=C1CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713232	0	41	0.0	-12.39	329.56	5.81	-6.58
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)C=N2)C1=O	REAL250004713233	0	31	0.0	-13.62	275.16	2.16	-11.46
CC(C)(C#N)CCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713234	0	41	0.0	-16.59	333.13	4.53	-12.06
CC1CCC(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713235	0	36	0.0	-13.00	288.39	3.04	-9.96
CC1(C)CS(=O)(=O)N(CC(=O)C2CCCC2)C1=O	REAL250004713236	0	37	0.0	-15.86	302.18	3.73	-12.13
CC1(C)CS(=O)(=O)N(CC(=O)CC2=CC=CC=C2)C1=O	REAL250004713237	0	37	0.0	-19.28	318.04	4.82	-14.46
CC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713238	0	30	0.0	-15.62	265.70	-0.47	-16.09
CCCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713239	0	43	0.0	-11.95	343.10	5.56	-6.39
CC1(C)CS(=O)(=O)N(CCCC2CCOCC2)C1=O	REAL250004713240	0	42	0.0	-12.99	328.94	3.24	-9.75
COCCOCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713241	0	36	0.0	-15.70	300.92	0.78	-14.92
CC(C)(C)OCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713242	0	44	0.0	-12.89	346.94	3.61	-9.28
CC1=NC(C)=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713243	0	34	0.0	-15.37	288.26	-0.00	-15.37
CCCN1N=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713244	0	37	0.0	-15.23	308.02	3.90	-11.33
CC1(C)CS(=O)(=O)N(CCC2CS(=O)(=O)C2)C1=O	REAL250004713245	0	35	0.0	-19.37	302.74	-0.37	-19.74
CCCCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713246	0	46	0.0	-11.92	364.60	6.35	-5.57
CC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713247	0	30	0.0	-18.40	266.23	-3.14	-21.54
CC1(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)CC1	REAL250004713248	0	34	0.0	-15.90	286.64	2.97	-12.93
CCN1N=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713249	0	34	0.0	-15.66	286.53	3.15	-12.51
CN1N=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713250	0	30	0.0	-17.97	265.73	-0.31	-18.28
CC(C)(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713251	0	36	0.0	-17.31	295.09	2.83	-14.48
CC(C)(C#N)CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713252	0	35	0.0	-15.79	290.13	2.95	-12.84
CC1(C)CS(=O)(=O)N(CC(=O)C2CCOCC2)C1=O	REAL250004713253	0	38	0.0	-19.13	311.35	1.94	-17.19
CC1(C)CS(=O)(=O)N(CC2=CN=NS2)C1=O	REAL250004713254	0	27	0.0	-14.56	252.72	0.56	-14.00
CC1(C)CS(=O)(=O)N(CC(=O)NC2(C#N)CCC2)C1=O	REAL250004713255	0	37	0.0	-24.51	319.18	0.90	-23.61
CC1(C)CS(=O)(=O)N(CC2=CSN=N2)C1=O	REAL250004713256	0	27	0.0	-17.01	252.59	0.29	-16.72
CC1=C(CCN2C(=O)C(C)(C)CS2(=O)=O)SC=N1	REAL250004713257	0	34	0.0	-13.80	299.45	2.41	-11.39
CC1(C)CS(=O)(=O)N(CCCCCF)C1=O	REAL250004713258	0	34	0.0	-13.52	285.20	3.36	-10.16
CC1(C)CS(=O)(=O)N(CC[C@@H](O)C2=CC=CC=C2)C1=O	REAL250004713259	0	39	0.0	-13.94	324.50	2.31	-11.63
CC1(C)CS(=O)(=O)N(CC(=O)C2=CN=CC=N2)C1=O	REAL250004713260	0	32	0.0	-19.29	285.86	0.42	-18.87
CC1(C)CS(=O)(=O)N(CC2CCC(=O)CC2)C1=O	REAL250004713261	0	37	0.0	-14.93	294.00	3.14	-11.79
CN1N=NC=C1C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713262	0	33	0.0	-18.83	290.12	0.43	-18.40
CN1N=CC(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713263	0	33	0.0	-17.86	294.43	0.22	-17.64
CCOC1CC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713264	0	39	0.0	-12.73	316.79	2.89	-9.84
CC1(C)CS(=O)(=O)N(CC2COC(C)(C)O2)C1=O	REAL250004713265	0	37	0.0	-13.81	302.61	1.62	-12.19
CCN1N=NC(C)=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713266	0	37	0.0	-15.51	302.83	1.72	-13.79
CC1(C)CS(=O)(=O)N(CC2=NSN=C2)C1=O	REAL250004713267	0	27	0.0	-14.18	251.93	-0.15	-14.33
CC1(C)CS(=O)(=O)N(CCC2=CON=C2)C1=O	REAL250004713268	0	31	0.0	-14.66	270.46	2.07	-12.59
CCN1N=C(C)C(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713269	0	37	0.0	-15.43	306.79	1.70	-13.73
CC1=CC=C(C)C(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713270	0	38	0.0	-14.35	308.89	5.49	-8.86
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2Cl)C1=O	REAL250004713271	0	32	0.0	-11.42	277.39	4.40	-7.02
CC1(C)CS(=O)(=O)N(CCC=CC2=CC=CC=C2)C1=O	REAL250004713272	0	39	0.0	-13.37	326.56	5.97	-7.40
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)C=C2)C1=O	REAL250004713273	0	32	0.0	-11.02	288.85	4.47	-6.55
COC1=CC=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713274	0	34	0.0	-15.44	296.43	-0.36	-15.80
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2[N+](=O)[O-])C1=O	REAL250004713275	0	34	0.0	-17.77	283.84	5.42	-12.35
CC1(C)CS(=O)(=O)N(CC2CCCCC2(F)F)C1=O	REAL250004713276	0	38	0.0	-13.41	295.85	4.10	-9.31
COC(=O)C(C)CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713277	0	37	0.0	-17.00	308.39	2.96	-14.04
CCCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713278	0	35	0.0	-19.66	295.62	0.26	-19.40
CC1(C)CS(=O)(=O)N(CC2=CSC=C2)C1=O	REAL250004713279	0	29	0.0	-11.90	264.00	2.86	-9.04
CC1(C)CS(=O)(=O)N(CCCC2=CON=C2)C1=O	REAL250004713280	0	34	0.0	-15.81	291.99	2.85	-12.96
CC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713281	0	34	0.0	-15.15	290.36	2.69	-12.46
CC1(C)CS(=O)(=O)N(CCC2=CCCCC2)C1=O	REAL250004713282	0	39	0.0	-11.99	311.34	4.89	-7.10
CC1(C)CS(=O)(=O)N(CCC(F)=C(F)F)C1=O	REAL250004713283	0	29	0.0	-11.86	266.38	2.51	-9.35
CC1(C)CS(=O)(=O)N(CC2=CC=CC(F)=N2)C1=O	REAL250004713284	0	31	0.0	-16.70	275.17	2.02	-14.68
CC(=O)CCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713285	0	39	0.0	-17.89	323.31	3.92	-13.97
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)N=C2)C1=O	REAL250004713286	0	31	0.0	-12.65	283.90	2.59	-10.06
CC1(C)CS(=O)(=O)N(CC2=CC=CN=C2Cl)C1=O	REAL250004713287	0	31	0.0	-14.58	276.54	2.54	-12.04
CCC1=NC(C)=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713288	0	37	0.0	-16.31	309.52	0.83	-15.48
CC1(C)CS(=O)(=O)N(CC2=CC=CC(C#N)=C2)C1=O	REAL250004713289	0	33	0.0	-14.03	293.06	4.33	-9.70
CC1(C)CS(=O)(=O)N(CC2=CC=C(C#N)S2)C1=O	REAL250004713290	0	30	0.0	-13.20	284.76	3.56	-9.64
CC1=NON=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713291	0	30	0.0	-16.62	260.71	0.55	-16.07
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=CO1	REAL250004713292	0	31	0.0	-17.25	271.36	-0.73	-17.98
CC1=NOC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713293	0	31	0.0	-13.85	263.47	2.00	-11.85
CC1(C)CS(=O)(=O)N(CCC2CCNC2=O)C1=O	REAL250004713294	0	36	0.0	-19.12	295.59	-0.03	-19.15
CCC1=NOC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713295	0	34	0.0	-13.78	284.96	2.73	-11.05
CC1=NSC(C)=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713296	0	34	0.0	-11.31	281.10	2.92	-8.39
CC(CN1C(=O)C(C)(C)CS1(=O)=O)C1CCCCC1	REAL250004713297	0	44	0.0	-10.96	326.29	5.15	-5.81
CCC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)N=C1	REAL250004713298	0	37	0.0	-14.47	311.68	3.49	-10.98
CC1=C(CN2C(=O)C(C)(C)CS2(=O)=O)SN=N1	REAL250004713299	0	30	0.0	-13.05	268.38	1.05	-12.00
CC1(C)CS(=O)(=O)N(CC2CCC(=O)O2)C1=O	REAL250004713300	0	32	0.0	-18.91	271.02	2.54	-16.37
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=NC=N1	REAL250004713301	0	33	0.0	-14.80	285.40	2.51	-12.29
CN1N=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713302	0	31	0.0	-15.98	271.08	0.11	-15.87
CC1(C)CS(=O)(=O)N(CC2=CSN=N2)C1=O	REAL250004713303	0	27	0.0	-17.01	252.59	0.29	-16.72
COC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1C	REAL250004713304	0	39	0.0	-12.75	321.51	3.99	-8.76
CC1(C)CS(=O)(=O)N(CC2CC(F)(F)C2)C1=O	REAL250004713305	0	32	0.0	-12.64	273.16	3.19	-9.45
CC(=O)C1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004713306	0	37	0.0	-15.73	312.55	4.34	-11.39
CC(=O)C1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713307	0	37	0.0	-18.55	314.74	4.43	-14.12
CC(C)(C)CC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713308	0	39	0.0	-16.30	311.25	3.73	-12.57
CC1(C)CS(=O)(=O)N(CC2=CSC(Cl)=N2)C1=O	REAL250004713309	0	28	0.0	-14.16	275.92	1.43	-12.73
CC(C)C1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=CO1	REAL250004713310	0	37	0.0	-15.67	313.93	0.62	-15.05
CC1=C(CN2C(=O)C(C)(C)CS2(=O)=O)SC=N1	REAL250004713311	0	31	0.0	-13.50	273.30	1.66	-11.84
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)C=C2)C1=O	REAL250004713312	0	32	0.0	-11.02	288.85	4.47	-6.55
CC1(C)CS(=O)(=O)N(CCOC2CCC2)C1=O	REAL250004713313	0	36	0.0	-13.57	294.44	2.85	-10.72
CC(=O)C1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713314	0	33	0.0	-16.09	294.72	1.97	-14.12
COC(=O)CCC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713315	0	36	0.0	-18.22	313.50	2.63	-15.59
CCC(C)(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713316	0	39	0.0	-15.79	309.53	3.33	-12.46
CN1N=NC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713317	0	31	0.0	-16.27	262.26	0.23	-16.04
CC1(C)CS(=O)(=O)N(CC[C@H](O)C2=CC=CC=C2)C1=O	REAL250004713318	0	39	0.0	-14.01	324.30	2.33	-11.68
CC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713319	0	31	0.0	-16.17	270.89	2.09	-14.08
CN1N=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713320	0	31	0.0	-15.98	271.08	0.11	-15.87
CC1(C)CS(=O)(=O)N(CCOCC2CCCC2)C1=O	REAL250004713321	0	42	0.0	-12.89	332.67	4.19	-8.70
COC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713322	0	32	0.0	-16.11	281.89	-0.49	-16.60
CC1(C)CS(=O)(=O)N(CCC2=CCCCC2)C1=O	REAL250004713323	0	39	0.0	-11.99	311.34	4.89	-7.10
CC1(C)CS(=O)(=O)N(CC2CCC(F)(F)CC2)C1=O	REAL250004713324	0	38	0.0	-12.89	302.60	4.16	-8.73
CC1=C(C)SC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713325	0	34	0.0	-14.74	301.14	2.41	-12.33
CC1(C)CCC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713326	0	41	0.0	-11.03	315.16	4.58	-6.45
CC1(C)CCC(N2C(=O)C(C)(C)CS2(=O)=O)C1=O	REAL250004713327	0	37	0.0	-16.93	298.01	2.91	-14.02
CC1(C)CS(=O)(=O)N(CCC2(O)CCC2)C1=O	REAL250004713328	0	36	0.0	-13.22	291.56	0.55	-12.67
CC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C(C)=C1	REAL250004713329	0	38	0.0	-14.30	307.16	5.41	-8.89
CCC(C)(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713330	0	39	0.0	-15.79	309.53	3.33	-12.46
CC1(C)CS(=O)(=O)N(CCCC(F)(F)F)C1=O	REAL250004713331	0	31	0.0	-13.95	275.24	2.83	-11.12
COC(CC(C)C)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713332	0	41	0.0	-12.42	316.80	2.94	-9.48
CC1(C)CS(=O)(=O)N(CCOCC2CCC2)C1=O	REAL250004713333	0	39	0.0	-13.47	315.53	3.58	-9.89
CC1(C)CS(=O)(=O)N(CC2=CC=C(CC#N)C=C2)C1=O	REAL250004713334	0	36	0.0	-17.38	314.37	5.12	-12.26
COC1=NSC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713335	0	32	0.0	-13.38	291.45	-0.18	-13.56
CC1(C)CS(=O)(=O)N(CC2=NC(C(F)F)=NO2)C1=O	REAL250004713336	0	30	0.0	-16.48	278.74	-0.29	-16.77
CC1=CC=NC(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713337	0	36	0.0	-17.76	312.86	2.95	-14.81
CC1(C)CS(=O)(=O)N(CC(=O)NC2=CN=CC=N2)C1=O	REAL250004713338	0	34	0.0	-23.08	299.20	0.23	-22.85
CC1(C)CS(=O)(=O)N(CCCC2CCOC2)C1=O	REAL250004713339	0	39	0.0	-13.50	312.87	2.55	-10.95
CC1(C)CS(=O)(=O)N(CC2=CC=C(Cl)C=N2)C1=O	REAL250004713340	0	31	0.0	-13.30	285.51	2.58	-10.72
CC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C(C)=C1	REAL250004713341	0	38	0.0	-14.30	307.16	5.41	-8.89
CN1N=C(C2CC2)N=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713342	0	38	0.0	-16.36	319.25	3.54	-12.82
COC1=NSC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713343	0	32	0.0	-13.38	291.45	-0.18	-13.56
CC(C)(CCN1C(=O)C(C)(C)CS1(=O)=O)C1CC1	REAL250004713344	0	41	0.0	-11.84	314.55	4.59	-7.25
CC1(C)CS(=O)(=O)N(CCC2CCCCCC2)C1=O	REAL250004713345	0	44	0.0	-11.67	327.38	5.25	-6.42
CN1N=CC=C1C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713346	0	34	0.0	-18.12	295.01	1.77	-16.35
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2C2CC2)C1=O	REAL250004713347	0	39	0.0	-14.03	316.42	6.11	-7.92
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CS1	REAL250004713348	0	32	0.0	-11.52	285.13	3.69	-7.83
CC1(C)CS(=O)(=O)N(CC2=NSN=C2)C1=O	REAL250004713349	0	27	0.0	-14.18	251.93	-0.15	-14.33
COC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC=C1C	REAL250004713350	0	39	0.0	-13.63	323.32	3.96	-9.67
CC1(C)CS(=O)(=O)N(CC(=O)N=S(C)(C)=O)C1=O	REAL250004713351	0	34	0.0	-34.58	301.81	-1.39	-35.97
CC1(C)CS(=O)(=O)N(CC=C(Cl)Cl)C1=O	REAL250004713352	0	26	0.0	-11.74	257.46	2.57	-9.17
COC(=O)C=C(C)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713353	0	35	0.0	-14.59	299.16	2.83	-11.76
CC1(C)CS(=O)(=O)N(CC2=CN=NS2)C1=O	REAL250004713354	0	27	0.0	-14.56	252.72	0.56	-14.00
CC1(C)CS(=O)(=O)N(CN2C=C(Cl)C=N2)C1=O	REAL250004713355	0	29	0.0	-14.68	272.24	2.24	-12.44
CC1(C)CS(=O)(=O)N(CC2=NN3CCCC3=C2)C1=O	REAL250004713356	0	36	0.0	-18.84	300.66	2.42	-16.42
CC1(C)CS(=O)(=O)N(CC2=NN3CCCCC3=C2)C1=O	REAL250004713357	0	39	0.0	-17.36	318.73	3.24	-14.12
CN1C=C(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)N=N1	REAL250004713358	0	33	0.0	-19.67	295.09	0.40	-19.27
COC(CN1C(=O)C(C)(C)CS1(=O)=O)C1CCOC1	REAL250004713359	0	40	0.0	-14.17	312.92	1.93	-12.24
CC1(C)CS(=O)(=O)N(CCOCCO)C1=O	REAL250004713360	0	33	0.0	-16.43	278.66	-1.60	-18.03
CCC(CC(F)F)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713361	0	37	0.0	-12.58	291.17	3.54	-9.04
CC1(C)CS(=O)(=O)N(CC2=CN=CS2)C1=O	REAL250004713362	0	28	0.0	-13.88	258.74	1.15	-12.73
CCC(C)(C)CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713363	0	40	0.0	-11.72	305.07	3.84	-7.88
CC1(C)CS(=O)(=O)N(CCC2=CC=C(C#N)C=C2)C1=O	REAL250004713364	0	36	0.0	-14.60	316.37	5.07	-9.53
CC1(C)CS(=O)(=O)N(CCC2CCCCO2)C1=O	REAL250004713365	0	39	0.0	-13.15	310.24	2.79	-10.36
CC(C)(C)SCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713366	0	38	0.0	-12.56	315.18	4.10	-8.46
CC1(C)CS(=O)(=O)N(CC=C(Cl)Cl)C1=O	REAL250004713367	0	26	0.0	-11.74	257.46	2.57	-9.17
CC1(C)CS(=O)(=O)N(CC2COCOC2)C1=O	REAL250004713368	0	34	0.0	-13.75	271.06	0.67	-13.08
CN1CCC(CN2C(=O)C(C)(C)CS2(=O)=O)C1=O	REAL250004713369	0	36	0.0	-18.24	292.27	2.68	-15.56
CC1(C)CS(=O)(=O)N(CCOCC2=CC=CC=C2)C1=O	REAL250004713370	0	39	0.0	-14.91	327.21	4.50	-10.41
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=NC(C)=N1	REAL250004713371	0	36	0.0	-15.22	307.24	2.46	-12.76
CC1CCCCC1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713372	0	41	0.0	-10.56	297.19	4.29	-6.27
CC(C)CC(=O)OCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713373	0	37	0.0	-15.97	301.14	3.40	-12.57
CC1(C)CS(=O)(=O)N(CC2=CC=NS2)C1=O	REAL250004713374	0	28	0.0	-13.27	258.99	1.73	-11.54
CCOC(=O)C=CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713375	0	35	0.0	-16.30	304.72	3.21	-13.09
CC1(C)CS(=O)(=O)N(CC2=CC=C(C3CC3)C=C2)C1=O	REAL250004713376	0	39	0.0	-11.82	321.27	6.05	-5.77
CC1(C)CS(=O)(=O)N(CCCC2CCC2)C1=O	REAL250004713377	0	38	0.0	-11.90	305.33	4.51	-7.39
CC1(C)CS(=O)(=O)N(CC2=CC=NS2)C1=O	REAL250004713378	0	28	0.0	-13.27	258.99	1.73	-11.54
CC1(C)CS(=O)(=O)N(CCC2SCCS2)C1=O	REAL250004713379	0	34	0.0	-14.02	301.07	3.99	-10.03
CCCC(C)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713380	0	43	0.0	-11.71	336.08	5.12	-6.59
CC1(C)CS(=O)(=O)N(CC2=CC(C3CC3)=NO2)C1=O	REAL250004713381	0	35	0.0	-14.97	301.30	3.58	-11.39
CC1(C)CS(=O)(=O)N(CC2=NC=CC=C2Cl)C1=O	REAL250004713382	0	31	0.0	-14.11	274.76	2.72	-11.39
CN1N=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1Cl	REAL250004713383	0	32	0.0	-14.65	293.16	1.97	-12.68
CC1(C)CC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713384	0	38	0.0	-11.22	300.17	4.11	-7.11
CCOC(CN1C(=O)C(C)(C)CS1(=O)=O)C1CC1	REAL250004713385	0	39	0.0	-11.93	316.84	4.17	-7.76
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713386	0	31	0.0	-17.07	270.89	2.06	-15.01
CC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)S1	REAL250004713387	0	30	0.0	-16.86	275.41	0.71	-16.15
CC1=NC=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713388	0	31	0.0	-16.96	271.37	-0.50	-17.46
CC1(C)CS(=O)(=O)N(CC2CC3CC3C2)C1=O	REAL250004713389	0	36	0.0	-11.40	285.67	4.20	-7.20
CC(Cl)=CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713390	0	29	0.0	-12.53	262.11	2.75	-9.78
CC1(C)CS(=O)(=O)N(CC(=O)C2=COC=C2)C1=O	REAL250004713391	0	31	0.0	-22.03	277.97	2.03	-20.00
CC1(C)CS(=O)(=O)N(CC2=NC=CC=C2Cl)C1=O	REAL250004713392	0	31	0.0	-14.11	274.76	2.72	-11.39
CC1=CN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713393	0	31	0.0	-16.81	271.55	-0.53	-17.34
CC(C)C1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713394	0	41	0.0	-11.69	332.47	5.86	-5.83
CC1(C)CS(=O)(=O)N(CC2CCCCC2(C)C)C1=O	REAL250004713395	0	44	0.0	-10.98	318.33	4.62	-6.36
CC1(C)CS(=O)(=O)N(CC2=COC(C3CC3)=N2)C1=O	REAL250004713396	0	35	0.0	-16.23	303.03	0.83	-15.40
CCC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)S1	REAL250004713397	0	33	0.0	-16.47	296.81	1.47	-15.00
CC1(C)CS(=O)(=O)N(CN2N=NC3=CC=CC=C32)C1=O	REAL250004713398	0	34	0.0	-17.55	292.15	2.52	-15.03
CC1(C)CS(=O)(=O)N(CC2=NN=CS2)C1=O	REAL250004713399	0	27	0.0	-16.52	253.35	-0.00	-16.52
CC(C)(C)CNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713400	0	41	0.0	-19.08	331.51	1.71	-17.37
COC(=O)CCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713401	0	37	0.0	-15.57	312.57	3.25	-12.32
CC1(C)CS(=O)(=O)N(CC2=NOC(C3CCC3)=N2)C1=O	REAL250004713402	0	37	0.0	-16.26	313.84	1.50	-14.76
CC1(C)CS(=O)(=O)N(CC2=CC=NC(F)=C2)C1=O	REAL250004713403	0	31	0.0	-14.38	275.31	2.09	-12.29
CC1(C)CS(=O)(=O)N(CC2CCC(F)(F)C2)C1=O	REAL250004713404	0	35	0.0	-12.83	285.29	3.97	-8.86
CC1(C)CS(=O)(=O)N(CCOC2CCOCC2)C1=O	REAL250004713405	0	40	0.0	-14.76	320.38	1.74	-13.02
CC1(C)CS(=O)(=O)N(COC2CCCCC2)C1=O	REAL250004713406	0	39	0.0	-12.08	298.78	2.09	-9.99
CC1=CC(C)=C(CN2C(=O)C(C)(C)CS2(=O)=O)C(C)=N1	REAL250004713407	0	40	0.0	-12.38	308.07	3.87	-8.51
CC1=CC(C)=C(CN2C(=O)C(C)(C)CS2(=O)=O)C(C)=[NH+]1	REAL250004713407	1	41	1.0	-30.70	310.97	4.29	-26.41
CC1OCCC1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713408	0	36	0.0	-11.83	279.28	1.67	-10.16
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=CC=C2F)C1=O	REAL250004713409	0	34	0.0	-21.62	299.43	3.97	-17.65
CC1(C)COC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713410	0	39	0.0	-13.48	309.65	2.78	-10.70
CC1(C)CS(=O)(=O)N(CC2=NC(CC3CC3)=NO2)C1=O	REAL250004713411	0	37	0.0	-15.29	318.80	1.69	-13.60
CC1=NC=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713412	0	33	0.0	-14.25	273.88	0.80	-13.45
CC1(C)CS(=O)(=O)N(CC2=CC(Cl)=CC=N2)C1=O	REAL250004713413	0	31	0.0	-14.29	285.72	2.59	-11.70
CC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1F	REAL250004713414	0	35	0.0	-13.22	300.47	4.63	-8.59
CC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1C#N	REAL250004713415	0	36	0.0	-14.43	313.74	4.81	-9.62
COC1CC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713416	0	36	0.0	-12.81	294.94	1.91	-10.90
CC1(C)CS(=O)(=O)N(CC2=NC(C3CCC3)=NO2)C1=O	REAL250004713417	0	37	0.0	-15.38	313.71	1.45	-13.93
CC1=NN(CCN2C(=O)C(C)(C)CS2(=O)=O)C(=O)O1	REAL250004713418	0	34	0.0	-19.70	299.63	-0.79	-20.49
CC(CN1C(=O)C(C)(C)CS1(=O)=O)C(C)(C)C	REAL250004713419	0	40	0.0	-11.04	297.79	3.55	-7.49
CC1(C)COC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713420	0	39	0.0	-13.48	309.65	2.78	-10.70
CC(C(=O)C(C)(C)C)N1C(=O)C(C)(C)CS1(=O)=O	REAL250004713421	0	39	0.0	-15.58	304.23	4.29	-11.29
CC1(C)CS(=O)(=O)N(CC2CCC(C)(C)CO2)C1=O	REAL250004713422	0	42	0.0	-12.13	322.16	4.09	-8.04
CC(C)(C)SCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713423	0	41	0.0	-13.11	336.86	4.87	-8.24
CCC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1	REAL250004713424	0	38	0.0	-11.75	315.02	5.39	-6.36
CC1=NOC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713425	0	31	0.0	-13.85	263.47	2.00	-11.85
CC(C)C(O)CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713426	0	38	0.0	-12.40	302.23	0.70	-11.70
CC1=NSC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713427	0	31	0.0	-13.54	280.69	2.32	-11.22
CC1(C)CS(=O)(=O)N(CC2CCC3(CCC3)O2)C1=O	REAL250004713428	0	40	0.0	-13.89	317.18	3.59	-10.30
CC1(C)CS(=O)(=O)N(CCCOC(F)(F)F)C1=O	REAL250004713429	0	32	0.0	-12.97	287.63	1.31	-11.66
CC1(C)CS(=O)(=O)N(CCCCS(C)(=O)=O)C1=O	REAL250004713430	0	37	0.0	-22.15	320.75	0.00	-22.15
CC1(C)CS(=O)(=O)N(CCN2CCOC2=O)C1=O	REAL250004713431	0	34	0.0	-23.04	290.60	1.02	-22.02
CC1(C)CS(=O)(=O)N(CC2CCCC(C)(C)O2)C1=O	REAL250004713432	0	42	0.0	-12.99	321.75	3.67	-9.32
CC1(C)CS(=O)(=O)N(CCN2C=NN=N2)C1=O	REAL250004713433	0	30	0.0	-19.34	265.03	1.08	-18.26
COC1=NSC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713434	0	32	0.0	-12.51	283.06	0.91	-11.60
CC1(C)CS(=O)(=O)N(CCC2CCCC2(F)F)C1=O	REAL250004713435	0	38	0.0	-14.56	310.70	4.38	-10.18
CC1(C)CS(=O)(=O)N(CC2=CC=C(C#N)O2)C1=O	REAL250004713436	0	30	0.0	-15.09	276.10	2.59	-12.50
CC1(C)CS(=O)(=O)N(CC2=C(Cl)N=CS2)C1=O	REAL250004713437	0	28	0.0	-14.17	272.62	1.57	-12.60
CC1=CON=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713438	0	31	0.0	-15.21	268.16	1.85	-13.36
CC1(C)CS(=O)(=O)N(CCC(O)C2=CC=CC=C2)C1=O	REAL250004713439	0	39	0.0	-13.98	324.12	2.34	-11.64
CC1(C)CS(=O)(=O)N(CC2=NC3=C(CCCC3)O2)C1=O	REAL250004713440	0	38	0.0	-17.36	313.16	1.29	-16.07
CC1(C)CS(=O)(=O)N(CC2CC3CCCC3O2)C1=O	REAL250004713441	0	40	0.0	-12.95	310.89	4.03	-8.92
CC1(C)CS(=O)(=O)N(CC2CC3(CCC3)CO2)C1=O	REAL250004713442	0	40	0.0	-13.33	316.66	3.45	-9.88
CC1(C)CS(=O)(=O)N(CC2CC3C(C2)C3(F)F)C1=O	REAL250004713443	0	36	0.0	-13.29	297.24	4.32	-8.97
CC1(C)CS(=O)(=O)N(COC(=O)C2CC2)C1=O	REAL250004713444	0	32	0.0	-16.96	273.41	2.96	-14.00
CC(F)(F)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713445	0	34	0.0	-14.90	289.90	3.33	-11.57
CC1(C)CS(=O)(=O)N(CC2CCC(C3CC3)O2)C1=O	REAL250004713446	0	40	0.0	-13.53	321.74	3.97	-9.56
CC1(C)CS(=O)(=O)N(CC2CC23CCOC3)C1=O	REAL250004713447	0	37	0.0	-13.05	301.81	2.35	-10.70
CC1(C)CS(=O)(=O)N(CC[C@@H]2C[C@H]2C2CC2)C1=O	REAL250004713448	0	39	0.0	-11.86	320.94	5.48	-6.38
CC1(C)CS(=O)(=O)N(CCSC(F)(F)F)C1=O	REAL250004713449	0	29	0.0	-11.94	278.58	2.70	-9.24
CC1=NC=C(CN2C(=O)C(C)(C)CS2(=O)=O)S1	REAL250004713450	0	31	0.0	-13.45	280.89	1.86	-11.59
CC1(C)CS(=O)(=O)N(CC2=CC=CN=C2[N+](=O)[O-])C1=O	REAL250004713451	0	33	0.0	-22.04	289.32	3.86	-18.18
CC1(C)CS(=O)(=O)N(CCC2=CC=NS2)C1=O	REAL250004713452	0	31	0.0	-14.32	280.26	2.49	-11.83
CC1(C)CS(=O)(=O)N(CC2CCC(C#N)CC2)C1=O	REAL250004713453	0	39	0.0	-14.76	311.82	4.30	-10.46
CC(F)(F)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713454	0	34	0.0	-14.90	289.90	3.33	-11.57
CC(=O)NCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713455	0	41	0.0	-18.61	339.42	1.57	-17.04
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=NS2)C1=O	REAL250004713456	0	30	0.0	-16.42	281.47	1.70	-14.72
CC1(C)CS(=O)(=O)N(CC(=O)C2(Cl)CC2)C1=O	REAL250004713457	0	31	0.0	-14.08	284.56	2.98	-11.10
CN1C=CN=C1C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713458	0	34	0.0	-18.46	295.22	2.50	-15.96
COC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1C	REAL250004713459	0	39	0.0	-15.27	316.75	4.10	-11.17
COCC(CN1C(=O)C(C)(C)CS1(=O)=O)C(C)C	REAL250004713460	0	41	0.0	-12.38	314.32	2.27	-10.11
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C(C)N=N1	REAL250004713461	0	36	0.0	-18.47	300.10	2.58	-15.89
CCOCCOCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713462	0	39	0.0	-15.68	322.77	1.75	-13.93
CCC1=NC=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713463	0	34	0.0	-16.60	292.85	0.25	-16.35
CC1(C)CS(=O)(=O)N(CC2CCC3(COC3)O2)C1=O	REAL250004713464	0	38	0.0	-16.41	308.57	0.98	-15.43
CC1(C)CS(=O)(=O)N(CC2CC3COCC3O2)C1=O	REAL250004713465	0	38	0.0	-14.38	302.98	1.02	-13.36
CC1(C)CS(=O)(=O)N(CC2CCC(C3CC3)O2)C1=O	REAL250004713466	0	40	0.0	-13.53	321.74	3.97	-9.56
CC1=CC(C)=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713467	0	37	0.0	-15.07	311.86	3.37	-11.70
CC1(C)CS(=O)(=O)N(CCCCC2(C#N)CCC2)C1=O	REAL250004713468	0	42	0.0	-16.47	344.34	5.25	-11.22
CC1(C)CS(=O)(=O)N(CC2=CC(F)=CC(C#N)=C2)C1=O	REAL250004713469	0	33	0.0	-13.48	301.00	4.37	-9.11
CC(C)C1=CC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713470	0	41	0.0	-13.67	326.03	6.04	-7.63
CC1(C)CS(=O)(=O)N(CCOC2CCOC2)C1=O	REAL250004713471	0	37	0.0	-15.79	302.75	0.92	-14.87
CCC1=C(CN2C(=O)C(C)(C)CS2(=O)=O)C(C)=NO1	REAL250004713472	0	37	0.0	-12.04	302.40	3.59	-8.45
CC1(C)CS(=O)(=O)N(CC2=CSC=N2)C1=O	REAL250004713473	0	28	0.0	-14.30	258.74	0.92	-13.38
CC1(C)CS(=O)(=O)N(CC2CCC3(CC3)CC2)C1=O	REAL250004713474	0	42	0.0	-11.28	323.03	5.31	-5.97
CC1(C)CS(=O)(=O)N(CC2=CSC=C2)C1=O	REAL250004713475	0	29	0.0	-11.90	264.00	2.86	-9.04
CC1(C)CS(=O)(=O)N(CC(=O)C2CCCCO2)C1=O	REAL250004713476	0	38	0.0	-18.94	312.55	3.16	-15.78
CC1(C)CS(=O)(=O)N(CC2COC3=CC=CC=C32)C1=O	REAL250004713477	0	37	0.0	-14.07	301.14	3.96	-10.11
CC1(C)CS(=O)(=O)N(CCCOC2CCC2)C1=O	REAL250004713478	0	39	0.0	-13.98	318.30	3.10	-10.88
CC1(C)CS(=O)(=O)N(CCC2=CC=C(F)C=C2)C1=O	REAL250004713479	0	35	0.0	-12.72	301.92	4.74	-7.98
CC1(C)CS(=O)(=O)N(CCCCCC2CC2)C1=O	REAL250004713480	0	41	0.0	-12.04	331.72	5.57	-6.47
CC1=CON=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713481	0	31	0.0	-15.21	268.16	1.85	-13.36
CC1=NC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=N1	REAL250004713482	0	33	0.0	-14.34	285.46	1.89	-12.45
CC1(C)CS(=O)(=O)N(CC2=CC=CC=C2CF)C1=O	REAL250004713483	0	35	0.0	-15.40	292.40	4.88	-10.52
CC1(C)CS(=O)(=O)N(CCOC(F)F)C1=O	REAL250004713484	0	29	0.0	-14.38	257.04	0.85	-13.53
CC1(C)CS(=O)(=O)N(CCC2CCCC2(F)F)C1=O	REAL250004713485	0	38	0.0	-14.56	310.70	4.38	-10.18
C#CCCCCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713486	0	39	0.0	-13.39	327.39	5.30	-8.09
CC1=CN(C)N=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713487	0	35	0.0	-16.32	293.68	2.19	-14.13
CC(C)C1=CN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713488	0	37	0.0	-16.32	313.82	0.90	-15.42
COCC(C)=CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713489	0	36	0.0	-14.76	297.44	2.12	-12.64
CC1(C)CS(=O)(=O)N(CC2=CON=C2C2CC2)C1=O	REAL250004713490	0	35	0.0	-13.88	295.45	3.58	-10.30
CCOC(=O)[C@@H]1C[C@H]1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713491	0	38	0.0	-16.33	323.46	4.10	-12.23
CN1C=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713492	0	32	0.0	-17.29	277.09	1.62	-15.67
CC1(C)CS(=O)(=O)N(CC(=O)NC(N)=O)C1=O	REAL250004713493	0	30	0.0	-30.21	266.26	-2.52	-32.73
COC1=CC(C)=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713494	0	37	0.0	-16.66	318.00	0.25	-16.41
CC1(C)CS(=O)(=O)N(CC2CCC=CCC2)C1=O	REAL250004713495	0	39	0.0	-11.39	297.35	4.48	-6.91
CC1(C)CS(=O)(=O)N(CC2CC(F)(F)CO2)C1=O	REAL250004713496	0	33	0.0	-14.79	281.47	1.88	-12.91
CC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1C	REAL250004713497	0	38	0.0	-13.02	312.17	5.12	-7.90
CCN1N=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713498	0	35	0.0	-14.11	291.45	2.38	-11.73
CCOC(=O)C=CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713499	0	35	0.0	-16.30	304.72	3.21	-13.09
CC(C)C1=NOC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713500	0	37	0.0	-15.48	311.31	3.41	-12.07
CCOC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC=N1	REAL250004713501	0	38	0.0	-14.57	322.94	1.56	-13.01
C[C@@H]1C[C@H](CN2C(=O)C(C)(C)CS2(=O)=O)C[C@H](C)O1	REAL250004713502	0	42	0.0	-12.39	324.97	3.17	-9.22
CC1(C)CS(=O)(=O)N(CCCC2CCCCC2)C1=O	REAL250004713503	0	44	0.0	-11.67	337.98	5.61	-6.06
CC1(C)CS(=O)(=O)N(CCOCC(F)F)C1=O	REAL250004713504	0	32	0.0	-17.69	280.30	1.77	-15.92
CC1(C)CS(=O)(=O)N(CC2OCC3CCOC32)C1=O	REAL250004713505	0	38	0.0	-15.81	302.91	1.04	-14.77
CC1(C)CS(=O)(=O)N(CC(=O)C2=CSC=C2)C1=O	REAL250004713506	0	31	0.0	-19.32	286.05	2.89	-16.43
CC1(C)CS(=O)(=O)N(CC2CCC(F)C2)C1=O	REAL250004713507	0	35	0.0	-12.32	282.22	3.55	-8.77
CC1(C)CS(=O)(=O)N(C[C@@H]2C[C@H]2C2=CC=CC=C2)C1=O	REAL250004713508	0	39	0.0	-13.26	323.29	6.02	-7.24
CC1(C)CS(=O)(=O)N(CC2=C(C3CCC3)OC=N2)C1=O	REAL250004713509	0	38	0.0	-14.89	306.21	1.55	-13.34
CCC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713510	0	34	0.0	-15.95	292.35	2.83	-13.12
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC(=O)N1	REAL250004713511	0	34	0.0	-20.14	295.33	0.55	-19.59
CC1(C)CS(=O)(=O)N(CC2=CC=C(C#N)C=N2)C1=O	REAL250004713512	0	32	0.0	-15.08	289.66	2.48	-12.60
CC1(C)CS(=O)(=O)N(CC#CC2=CC=CS2)C1=O	REAL250004713513	0	31	0.0	-15.90	291.95	4.47	-11.43
CC1(C)CS(=O)(=O)N(C[C@H]2COCCO2)C1=O	REAL250004713514	0	34	0.0	-14.17	277.31	0.84	-13.33
CC1(C)CS(=O)(=O)N(CC2=CC=CN3C=CN=C23)C1=O	REAL250004713515	0	35	0.0	-18.55	296.77	4.81	-13.74
CC1(C)CS(=O)(=O)N(CC2=CC=CC3=NC=NN32)C1=O	REAL250004713516	0	34	0.0	-18.79	291.51	4.50	-14.29
CCC(=O)C(C)=CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713517	0	34	0.0	-15.51	273.10	3.17	-12.34
CC1(C)CS(=O)(=O)N(CC2CCC(F)CC2)C1=O	REAL250004713518	0	38	0.0	-12.76	296.44	4.04	-8.72
CC1(C)CS(=O)(=O)N(CC2=CC=CC(Cl)=N2)C1=O	REAL250004713519	0	31	0.0	-15.48	285.62	2.52	-12.96
CC1(C)CS(=O)(=O)N(C[C@@H]2C[C@H]3COC[C@H]3O2)C1=O	REAL250004713520	0	38	0.0	-14.19	300.28	1.42	-12.77
CC1(C)CS(=O)(=O)N(CC2=CC=CC(F)=N2)C1=O	REAL250004713521	0	31	0.0	-16.70	275.17	2.02	-14.68
CC(CN1C(=O)C(C)(C)CS1(=O)=O)CC(F)(F)F	REAL250004713522	0	34	0.0	-12.82	283.88	3.16	-9.66
CC1(C)CS(=O)(=O)N(CC2CCOC(C)(C)C2)C1=O	REAL250004713523	0	42	0.0	-12.38	317.31	2.80	-9.58
CC1CC(C)CC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713524	0	44	0.0	-11.01	324.09	4.95	-6.06
CC1(C)CS(=O)(=O)N(CC#CC2CCCCC2)C1=O	REAL250004713525	0	40	0.0	-14.55	325.59	5.67	-8.88
CC(=O)OCC#CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713526	0	33	0.0	-18.20	298.72	3.36	-14.84
CC1=CC=CC=C1CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713527	0	38	0.0	-12.63	311.07	5.14	-7.49
CC1(C)CS(=O)(=O)N(CC2CCC(F)(F)CO2)C1=O	REAL250004713528	0	36	0.0	-14.08	297.49	3.15	-10.93
C[C@@H]1CCC[C@H]1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713529	0	38	0.0	-11.23	293.90	4.04	-7.19
CC1(C)CS(=O)(=O)N(CC2=CC3=NC=NN3C=C2)C1=O	REAL250004713530	0	34	0.0	-17.64	295.86	4.35	-13.29
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=CS1	REAL250004713531	0	31	0.0	-14.57	280.76	1.62	-12.95
CC(=O)CCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713532	0	36	0.0	-16.13	301.81	3.14	-12.99
CC1(C)CS(=O)(=O)N(CCCCC2CC2)C1=O	REAL250004713533	0	38	0.0	-11.97	310.21	4.78	-7.19
C#CCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713534	0	31	0.0	-17.90	280.11	-0.01	-17.91
CC(=O)CCOCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713535	0	37	0.0	-16.83	311.99	2.19	-14.64
C#CCNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713536	0	31	0.0	-17.90	280.11	-0.01	-17.91
CC1(C)CS(=O)(=O)N(CC2=NN(CCF)C=C2)C1=O	REAL250004713537	0	35	0.0	-16.47	305.13	2.62	-13.85
CCC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC(=O)N1	REAL250004713538	0	37	0.0	-19.48	315.23	1.56	-17.92
CC1(C)CS(=O)(=O)N(CCC2=CC=CC=C2CO)C1=O	REAL250004713539	0	39	0.0	-14.01	320.37	1.96	-12.05
CC1(C)CS(=O)(=O)N(CC2=C(C#N)SC=C2)C1=O	REAL250004713540	0	30	0.0	-14.52	273.02	3.62	-10.90
CCC1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713541	0	34	0.0	-15.95	292.35	2.83	-13.12
CC1(C)CS(=O)(=O)N(CC2CCCCNC2=O)C1=O	REAL250004713542	0	39	0.0	-17.64	294.84	0.50	-17.14
COC1=CC(C)=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=N1	REAL250004713543	0	38	0.0	-16.14	315.93	1.44	-14.70
CCCC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713544	0	40	0.0	-14.76	332.53	4.28	-10.48
CC1(C)CS(=O)(=O)N(CC2OCCC2(C)C)C1=O	REAL250004713545	0	39	0.0	-13.48	302.71	2.79	-10.69
CC(CC(F)F)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713546	0	34	0.0	-12.98	280.33	3.08	-9.90
CC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C(F)=C1	REAL250004713547	0	35	0.0	-13.84	294.04	4.59	-9.25
CC1(C)CS(=O)(=O)N(CC2CCCC(F)C2)C1=O	REAL250004713548	0	38	0.0	-11.63	297.95	4.10	-7.53
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713549	0	30	0.0	-17.55	265.70	-0.56	-18.11
CC1(C)CS(=O)(=O)N(CC2=NN=C(N)O2)C1=O	REAL250004713550	0	29	0.0	-18.41	259.55	-5.76	-24.17
CC1(C)CS(=O)(=O)N(CCC2COC(C)(C)O2)C1=O	REAL250004713551	0	40	0.0	-14.17	325.50	2.06	-12.11
CC1(C)CS(=O)(=O)N(CC2=CC=CC3=NC=CN32)C1=O	REAL250004713552	0	35	0.0	-15.54	291.24	4.16	-11.38
CC1(C)CS(=O)(=O)N(CC2=CSC3=CN=CN23)C1=O	REAL250004713553	0	32	0.0	-13.65	284.95	3.97	-9.68
CC1(C)CS(=O)(=O)N(CCOC2(C#N)CCC2)C1=O	REAL250004713554	0	37	0.0	-15.12	312.09	2.92	-12.20
CC1(C)CS(=O)(=O)N(CC2=NC=CC=C2F)C1=O	REAL250004713555	0	31	0.0	-15.72	269.70	2.24	-13.48
CC1=CC(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713556	0	33	0.0	-18.26	294.26	2.17	-16.09
CC1=C(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)OC=N1	REAL250004713557	0	33	0.0	-18.35	290.08	-0.57	-18.92
CC1=NOC=C1C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713558	0	33	0.0	-20.48	292.13	2.13	-18.35
CC1(C)CS(=O)(=O)N(CC2CCC(=O)NC2)C1=O	REAL250004713559	0	36	0.0	-16.04	286.15	0.44	-15.60
CC1(C)CS(=O)(=O)N(CCC2CCCC(=O)O2)C1=O	REAL250004713560	0	38	0.0	-19.06	312.81	3.67	-15.39
C[C@@H]1CCO[C@@H]1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713561	0	36	0.0	-13.56	283.44	1.98	-11.58
CCCN1C=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713562	0	38	0.0	-16.89	320.12	3.24	-13.65
CC1(C)CS(=O)(=O)N(CCOC(C#N)C2CC2)C1=O	REAL250004713563	0	37	0.0	-17.05	318.93	3.48	-13.57
CC1(C)CS(=O)(=O)N(CC2=CC=CC(C3CC3)=C2)C1=O	REAL250004713564	0	39	0.0	-12.71	322.97	6.01	-6.70
CC1(C)CS(=O)(=O)N(CC2=CC=CC(C3CC3)=C2)C1=O	REAL250004713565	0	39	0.0	-12.71	322.97	6.01	-6.70
CC1(C)CS(=O)(=O)N(CC2=CN=C(C3CC3)N=C2)C1=O	REAL250004713566	0	37	0.0	-14.55	315.98	3.56	-10.99
COCC1=NOC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713567	0	35	0.0	-17.27	303.17	1.15	-16.12
CC1(C)CS(=O)(=O)N(CC2=C(C(F)F)OC=N2)C1=O	REAL250004713568	0	31	0.0	-15.35	276.28	-0.56	-15.91
CC1(C)CS(=O)(=O)N(CC(=O)C2=CC=CN=C2)C1=O	REAL250004713569	0	33	0.0	-17.71	289.87	2.13	-15.58
CC1(C)CS(=O)(=O)N(CC(=O)C2=CSN=C2)C1=O	REAL250004713570	0	30	0.0	-19.84	280.63	1.63	-18.21
CC1=CC(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)=NN1C	REAL250004713571	0	37	0.0	-21.58	318.72	2.35	-19.23
CC1(C)CS(=O)(=O)N(CC2CCCCCO2)C1=O	REAL250004713572	0	39	0.0	-12.50	299.89	3.48	-9.02
C=C(Cl)CCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713573	0	32	0.0	-12.91	286.94	3.53	-9.38
COCC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713574	0	34	0.0	-19.01	299.95	-4.09	-23.10
CC1=C(CN2C(=O)C(C)(C)CS2(=O)=O)N(C)N=C1	REAL250004713575	0	35	0.0	-12.92	282.21	2.18	-10.74
C[C@@H]1[C@@H](CN2C(=O)C(C)(C)CS2(=O)=O)C1(F)F	REAL250004713576	0	32	0.0	-14.64	277.83	3.24	-11.40
CC1(C)CS(=O)(=O)N(CCC2CC3CCC2C3)C1=O	REAL250004713577	0	42	0.0	-11.52	317.99	5.14	-6.38
CC1(C)CS(=O)(=O)N(CC2=CN(C3CC3)N=N2)C1=O	REAL250004713578	0	35	0.0	-18.82	300.66	1.94	-16.88
CC1=CC=C(F)C(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713579	0	35	0.0	-13.70	294.12	4.58	-9.12
CC1(C)CS(=O)(=O)N(CC=CBr)C1=O	REAL250004713580	0	26	0.0	-12.22	248.40	2.18	-10.04
CC1(C)CS(=O)(=O)N(CC2=COC(C(F)F)=N2)C1=O	REAL250004713581	0	31	0.0	-19.26	284.50	-0.47	-19.73
CCN1C=C(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)C=N1	REAL250004713582	0	37	0.0	-20.32	321.17	2.66	-17.66
CC1(C)CS(=O)(=O)N(CC2CC2(F)F)C1=O	REAL250004713583	0	29	0.0	-15.20	258.02	2.60	-12.60
CC1(C)CS(=O)(=O)N(CC2C=CCCC2)C1=O	REAL250004713584	0	36	0.0	-12.11	283.08	3.96	-8.15
CC1(C)CS(=O)(=O)N(CC2CC3(CC3(F)F)C2)C1=O	REAL250004713585	0	36	0.0	-14.38	308.24	4.54	-9.84
CC1(C)CS(=O)(=O)N(CC=C2CCOCC2)C1=O	REAL250004713586	0	37	0.0	-13.28	297.95	2.37	-10.91
CC1=NN(C)C(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713587	0	35	0.0	-17.33	295.09	2.12	-15.21
CC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=CC=C1F	REAL250004713588	0	35	0.0	-11.55	298.69	4.65	-6.90
CC1(C)CS(=O)(=O)N(CC2=CSN=C2)C1=O	REAL250004713589	0	28	0.0	-12.08	258.03	1.57	-10.51
CC1=NN(C)C(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713590	0	37	0.0	-19.39	316.70	2.35	-17.04
CC1(C)CS(=O)(=O)N(CC2CC3=CC=CC=C3O2)C1=O	REAL250004713591	0	37	0.0	-15.84	307.87	4.14	-11.70
CC1(C)CS(=O)(=O)N(CC2CC3(CCC3)C2)C1=O	REAL250004713592	0	39	0.0	-11.28	310.40	4.80	-6.48
CC1(C)CS(=O)(=O)N(CC2=CON=C2C2CCC2)C1=O	REAL250004713593	0	38	0.0	-15.49	318.09	4.22	-11.27
CC(C)(C)CNC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713594	0	41	0.0	-19.08	331.51	1.71	-17.37
CC1(C)CS(=O)(=O)N(CC2CC3(CC3)C2)C1=O	REAL250004713595	0	36	0.0	-11.51	293.89	4.34	-7.17
CC1(C)CS(=O)(=O)N(CC(=O)N2CCOCC2)C1=O	REAL250004713596	0	37	0.0	-18.73	303.08	0.16	-18.57
CC1(C)CS(=O)(=O)N(CCC2CCCCC2)C1=O	REAL250004713597	0	41	0.0	-11.76	316.30	4.84	-6.92
CC1(C)CS(=O)(=O)N(CCC2CCOCC2)C1=O	REAL250004713598	0	39	0.0	-13.30	307.43	2.44	-10.86
CN1C=NN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713599	0	31	0.0	-19.05	266.02	2.95	-16.10
CC1(C)CS(=O)(=O)N(CC2=CSC(Cl)=C2)C1=O	REAL250004713600	0	29	0.0	-10.99	280.29	3.50	-7.49
COC1=CC=C(C)N=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713601	0	38	0.0	-15.88	313.89	3.05	-12.83
COC1(OC)CC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713602	0	40	0.0	-12.93	321.51	1.93	-11.00
CC1(C)CS(=O)(=O)N(CC2CC(C(F)(F)F)C2)C1=O	REAL250004713603	0	35	0.0	-12.18	295.84	3.87	-8.31
C=CCC1=CC=CC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713604	0	39	0.0	-13.79	319.86	6.07	-7.72
C=CCC1=CC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713605	0	39	0.0	-12.51	329.46	5.91	-6.60
CCN(C)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713606	0	35	0.0	-20.46	292.22	1.58	-18.88
CCN(CC)C(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713607	0	38	0.0	-19.95	312.19	2.49	-17.46
CC1(C)CS(=O)(=O)N(CCCC2CCCC2)C1=O	REAL250004713608	0	41	0.0	-11.75	321.49	5.03	-6.72
CC1(C)CS(=O)(=O)N(CC2C=CCCCC2)C1=O	REAL250004713609	0	39	0.0	-11.15	298.01	4.50	-6.65
CC1(C)CS(=O)(=O)N(CC2CCCC(C)(C)C2)C1=O	REAL250004713610	0	44	0.0	-10.90	325.42	4.91	-5.99
CCC1=CSC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713611	0	34	0.0	-13.87	301.94	2.43	-11.44
COC1=NC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=C1C	REAL250004713612	0	38	0.0	-13.14	319.34	1.37	-11.77
CC1(C)CS(=O)(=O)N(CCC2COCCO2)C1=O	REAL250004713613	0	37	0.0	-14.19	301.11	0.90	-13.29
CC1(CCCN2C(=O)C(C)(C)CS2(=O)=O)CC1	REAL250004713614	0	38	0.0	-11.88	305.23	4.36	-7.52
COCC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713615	0	35	0.0	-17.62	304.55	1.12	-16.50
CC1(C)CC1CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713616	0	38	0.0	-12.03	307.25	4.36	-7.67
CCC1=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713617	0	34	0.0	-16.59	292.37	2.84	-13.75
CC1(C)CS(=O)(=O)N(CC2CC(CO)CO2)C1=O	REAL250004713618	0	37	0.0	-14.87	299.19	-0.49	-15.36
CCC1CCC(CN2C(=O)C(C)(C)CS2(=O)=O)CC1	REAL250004713619	0	44	0.0	-11.22	330.74	5.27	-5.95
CCC1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713620	0	33	0.0	-19.04	287.55	-2.38	-21.42
CC1=C(CN2C(=O)C(C)(C)CS2(=O)=O)N(C)N=C1	REAL250004713621	0	35	0.0	-12.92	282.21	2.18	-10.74
CC1(C)CS(=O)(=O)N(CC2CC3(CC3F)C2)C1=O	REAL250004713622	0	36	0.0	-12.38	299.07	4.50	-7.88
CC1(C)CS(=O)(=O)N(CC2=CC(C3CC3)=NO2)C1=O	REAL250004713623	0	35	0.0	-14.97	301.30	3.58	-11.39
CC1CCC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713624	0	38	0.0	-11.13	295.18	4.07	-7.06
CCOC(=O)OCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713625	0	35	0.0	-16.70	301.36	2.86	-13.84
CC1(C)CS(=O)(=O)N(CC2CCCCC23CCC3)C1=O	REAL250004713626	0	45	0.0	-10.79	325.20	5.29	-5.50
CN(C)C1=NN=C(CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713627	0	35	0.0	-19.10	302.34	-2.33	-21.43
CC1=CN(C)C(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713628	0	35	0.0	-17.72	292.32	2.94	-14.78
CC1(C)CS(=O)(=O)N(CC2=CC=C(F)N=C2)C1=O	REAL250004713629	0	31	0.0	-13.29	273.45	2.11	-11.18
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=C(C)S1	REAL250004713630	0	34	0.0	-14.24	294.46	2.50	-11.74
CC1CCC(CCN2C(=O)C(C)(C)CS2(=O)=O)CC1	REAL250004713631	0	44	0.0	-11.60	337.32	5.44	-6.16
CC(CCN1C(=O)C(C)(C)CS1(=O)=O)C(F)F	REAL250004713632	0	34	0.0	-13.50	286.09	3.17	-10.33
COCC1=NC=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713633	0	37	0.0	-16.96	319.21	0.83	-16.13
COCCOCCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713634	0	39	0.0	-15.79	324.94	0.95	-14.84
CC(C)C1=NOC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713635	0	36	0.0	-15.42	308.01	0.60	-14.82
COC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C(C)=N1	REAL250004713636	0	38	0.0	-15.92	316.16	1.42	-14.50
CCCCC(O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713637	0	38	0.0	-12.82	307.47	1.62	-11.20
CC1(C)CS(=O)(=O)N(CC(=O)CC(F)(F)F)C1=O	REAL250004713638	0	30	0.0	-21.28	275.46	2.25	-19.03
CC1CCOC1CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713639	0	39	0.0	-13.82	312.88	2.55	-11.27
CC(C)CCOCCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713640	0	41	0.0	-13.45	327.86	3.55	-9.90
CCCC(CCC)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713641	0	43	0.0	-10.95	329.14	4.94	-6.01
CCC(C)CC(C)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713642	0	43	0.0	-10.87	324.94	4.74	-6.13
CCCCC(=O)CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713643	0	36	0.0	-17.73	301.03	3.38	-14.35
CC1=CC=C(C(=O)CN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713644	0	34	0.0	-18.72	299.21	2.93	-15.79
CC1(C)CS(=O)(=O)N(CC(=O)C2CCCO2)C1=O	REAL250004713645	0	35	0.0	-19.49	294.64	2.37	-17.12
CC1(C)CS(=O)(=O)N(CC2=CC=CC(CC#N)=N2)C1=O	REAL250004713646	0	35	0.0	-22.12	310.65	3.20	-18.92
CC1(C)CS(=O)(=O)N(CC2=CC=NC=N2)C1=O	REAL250004713647	0	30	0.0	-14.75	263.71	1.90	-12.85
CC1(C)CS(=O)(=O)N(CCC=CBr)C1=O	REAL250004713648	0	29	0.0	-11.80	269.90	2.93	-8.87
CC(C)(C)C1CC(CN2C(=O)C(C)(C)CS2(=O)=O)C1	REAL250004713649	0	44	0.0	-11.04	335.47	5.20	-5.84
CC1(C)CC(CCN2C(=O)C(C)(C)CS2(=O)=O)CO1	REAL250004713650	0	42	0.0	-13.14	332.65	3.19	-9.95
COC1=CC=C(CN2C(=O)C(C)(C)CS2(=O)=O)C=N1	REAL250004713651	0	35	0.0	-13.94	300.97	0.60	-13.34
COC1=CC=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713652	0	35	0.0	-15.52	293.03	2.59	-12.93
CC1=CN=C(F)C(CN2C(=O)C(C)(C)CS2(=O)=O)=C1	REAL250004713653	0	34	0.0	-15.94	289.16	2.67	-13.27
CC1=CC(F)=NC=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713654	0	34	0.0	-16.36	290.18	2.91	-13.45
CC1(C)CS(=O)(=O)N(CC2CCC(CO)CO2)C1=O	REAL250004713655	0	40	0.0	-14.97	316.99	0.31	-14.66
CC1(C)CS(=O)(=O)N(CC2=NC=CS2)C1=O	REAL250004713656	0	28	0.0	-14.01	259.00	1.05	-12.96
CC1(C)CS(=O)(=O)N(CC2COCC(C)(C)O2)C1=O	REAL250004713657	0	40	0.0	-13.27	313.70	2.28	-10.99
CC1=NC(CN2C(=O)C(C)(C)CS2(=O)=O)=C(C)O1	REAL250004713658	0	34	0.0	-16.24	286.11	0.00	-16.24
CCC1=NSC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713659	0	33	0.0	-13.98	297.34	1.80	-12.18
CC1=NSC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713660	0	30	0.0	-14.14	275.77	1.20	-12.94
CC1(C)CS(=O)(=O)N(CC2(C3CCCO3)CC2)C1=O	REAL250004713661	0	40	0.0	-11.04	307.03	3.33	-7.71
CC1(C)CS(=O)(=O)N(CCC2CCCOC2)C1=O	REAL250004713662	0	39	0.0	-12.82	307.57	2.45	-10.37
CC1CCC(CCN2C(=O)C(C)(C)CS2(=O)=O)O1	REAL250004713663	0	39	0.0	-13.67	313.46	2.75	-10.92
CN1C=C(CCN2C(=O)C(C)(C)CS2(=O)=O)N=N1	REAL250004713664	0	34	0.0	-20.23	292.30	1.15	-19.08
CC1(C)CC(CN2C(=O)C(C)(C)CS2(=O)=O)=NO1	REAL250004713665	0	36	0.0	-18.78	300.45	2.09	-16.69
COC1=NC(C)=CC(CN2C(=O)C(C)(C)CS2(=O)=O)=N1	REAL250004713666	0	37	0.0	-17.82	317.57	-0.84	-18.66
C=C(Br)CCN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713667	0	29	0.0	-12.46	270.01	2.85	-9.61
CC1=NC=CN=C1CN1C(=O)C(C)(C)CS1(=O)=O	REAL250004713668	0	33	0.0	-14.25	273.88	0.80	-13.45
CC1(C)CS(=O)(=O)N(CC2CCC=CCCC2)C1=O	REAL250004713669	0	42	0.0	-11.22	310.00	4.86	-6.36
CC1=NOC(C)=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713670	0	38	0.0	-12.00	297.06	4.19	-7.81
NC(=O)NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713671	0	34	0.0	-28.62	285.28	-1.14	-29.76
CC1=NN=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713672	0	34	0.0	-18.21	284.90	-1.75	-19.96
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1=CC=CN1	REAL250004713673	0	36	0.0	-20.25	299.85	3.15	-17.10
CNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713674	0	33	0.0	-18.79	271.24	0.04	-18.75
CCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713675	0	36	0.0	-18.32	293.14	0.87	-17.45
C=CCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713676	0	37	0.0	-17.97	305.95	1.42	-16.55
CC(C)OCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713677	0	39	0.0	-12.60	306.35	3.56	-9.04
N#CCCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713678	0	37	0.0	-24.87	313.99	1.37	-23.50
CC(C)OC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713679	0	38	0.0	-15.79	309.28	4.16	-11.63
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCCC1	REAL250004713680	0	42	0.0	-10.53	310.10	5.43	-5.10
CC1=CC=CC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713681	0	39	0.0	-13.42	304.77	5.99	-7.43
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004713682	0	36	0.0	-13.36	292.38	5.30	-8.06
CCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713683	0	36	0.0	-12.84	286.08	2.81	-10.03
CCOC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713684	0	35	0.0	-15.71	289.03	3.45	-12.26
COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713685	0	32	0.0	-15.81	267.18	2.53	-13.28
N#CCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713686	0	33	0.0	-16.66	275.06	3.57	-13.09
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004713687	0	36	0.0	-12.10	298.92	5.37	-6.73
CN(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713688	0	36	0.0	-18.97	289.09	1.95	-17.02
CC1=CC=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C=C1	REAL250004713689	0	39	0.0	-11.79	313.61	5.97	-5.82
CCCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713690	0	39	0.0	-18.26	314.64	1.63	-16.63
CC(C)NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713691	0	39	0.0	-18.29	313.77	1.68	-16.61
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCCO1	REAL250004713692	0	40	0.0	-12.55	305.80	3.86	-8.69
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)NC1CC1	REAL250004713693	0	37	0.0	-18.27	302.84	1.75	-16.52
CC1=CC=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C1	REAL250004713694	0	39	0.0	-11.78	313.87	5.96	-5.82
C=C(Cl)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713695	0	30	0.0	-11.73	260.34	3.32	-8.41
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004713696	0	36	0.0	-11.16	298.55	5.36	-5.80
CC(C)(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713697	0	40	0.0	-15.80	314.03	4.21	-11.59
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=NO1	REAL250004713698	0	32	0.0	-14.42	267.67	2.87	-11.55
CC(C)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713699	0	38	0.0	-11.02	293.59	4.31	-6.71
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004713700	0	36	0.0	-12.10	298.92	5.37	-6.73
CC1=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=NO1	REAL250004713701	0	35	0.0	-15.35	289.87	3.43	-11.92
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCO1	REAL250004713702	0	37	0.0	-13.30	287.17	3.01	-10.29
CC1=CC=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C1	REAL250004713703	0	39	0.0	-11.78	313.87	5.96	-5.82
C#CCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713704	0	35	0.0	-17.93	298.59	1.37	-16.56
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC(F)(F)F	REAL250004713705	0	32	0.0	-11.41	272.64	3.41	-8.00
CC1=NOC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C1	REAL250004713706	0	35	0.0	-14.67	289.50	3.48	-11.19
CC1=NC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=NO1	REAL250004713707	0	34	0.0	-17.19	284.27	0.83	-16.36
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC=CCl	REAL250004713708	0	30	0.0	-11.69	262.40	3.45	-8.24
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NOC=C1	REAL250004713709	0	32	0.0	-15.39	267.92	2.61	-12.78
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCO1	REAL250004713710	0	37	0.0	-13.30	287.17	3.01	-10.29
CC1=CC=CC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713711	0	39	0.0	-13.42	304.77	5.99	-7.43
CCC1=NN=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713712	0	37	0.0	-17.60	306.21	-0.99	-18.59
CC1=NOC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713713	0	34	0.0	-15.97	284.51	0.91	-15.06
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)N1CCC1	REAL250004713714	0	37	0.0	-20.42	300.80	2.48	-17.94
CCC1=NOC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713715	0	37	0.0	-15.06	305.75	1.53	-13.53
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004713716	0	35	0.0	-13.91	287.67	3.50	-10.41
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CSC=N1	REAL250004713717	0	32	0.0	-14.05	277.24	2.30	-11.75
CC(C)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713718	0	38	0.0	-11.02	293.59	4.31	-6.71
CCN(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713719	0	39	0.0	-19.03	310.90	2.96	-16.07
CCCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713720	0	41	0.0	-11.11	318.70	5.39	-5.72
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCC1	REAL250004713721	0	39	0.0	-10.58	292.27	4.85	-5.73
CCCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713722	0	41	0.0	-11.11	318.70	5.39	-5.72
CCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713723	0	38	0.0	-11.22	297.28	4.60	-6.62
CCCCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713724	0	44	0.0	-11.06	340.20	6.17	-4.89
CCCCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713725	0	44	0.0	-11.06	340.20	6.17	-4.89
CN1C=CN=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713726	0	36	0.0	-16.28	285.21	3.85	-12.43
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004713727	0	35	0.0	-13.91	287.67	3.50	-10.41
CCCCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713728	0	42	0.0	-12.61	329.07	4.39	-8.22
CCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713729	0	36	0.0	-12.84	286.08	2.81	-10.03
CC1=C(C)OC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713730	0	38	0.0	-17.58	311.51	1.45	-16.13
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCN1C=CC=N1	REAL250004713731	0	36	0.0	-15.38	295.42	3.27	-12.11
N#CCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713732	0	34	0.0	-18.58	292.16	0.60	-17.98
CCC1=NC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=NO1	REAL250004713733	0	37	0.0	-16.60	305.76	1.60	-15.00
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004713734	0	36	0.0	-11.16	298.55	5.36	-5.80
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004713735	0	36	0.0	-13.36	292.38	5.30	-8.06
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1C1C=CCCC1	REAL250004713736	0	37	0.0	-11.32	283.12	4.64	-6.68
CN1N=NN=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713737	0	34	0.0	-18.46	275.23	1.49	-16.97
CCC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713738	0	34	0.0	-16.53	276.61	3.21	-13.32
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCN1C=NC=N1	REAL250004713739	0	35	0.0	-16.36	290.18	4.70	-11.66
C[Si](C)(C)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713740	0	38	0.0	-10.89	296.39	6.95	-3.94
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCCC1	REAL250004713741	0	42	0.0	-10.53	310.10	5.43	-5.10
CC1=NON=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713742	0	34	0.0	-16.78	279.71	1.91	-14.87
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOCCO	REAL250004713743	0	37	0.0	-15.61	297.45	-0.24	-15.85
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=NO1	REAL250004713744	0	32	0.0	-14.42	267.67	2.87	-11.55
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1CC1	REAL250004713745	0	35	0.0	-16.30	287.76	4.00	-12.30
CC(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713746	0	37	0.0	-16.06	297.45	3.83	-12.23
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCOCC1	REAL250004713747	0	40	0.0	-11.67	300.96	3.04	-8.63
COC(=O)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713748	0	38	0.0	-16.41	309.67	3.86	-12.55
CSCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713749	0	36	0.0	-12.82	298.94	4.29	-8.53
COCCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713750	0	42	0.0	-12.73	330.88	3.68	-9.05
CC1=CN=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713751	0	35	0.0	-16.84	290.18	0.84	-16.00
CN1N=CN=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713752	0	35	0.0	-15.87	280.99	3.73	-12.14
CC1(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)COC1	REAL250004713753	0	37	0.0	-11.25	282.40	2.59	-8.66
CCSCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713754	0	36	0.0	-11.95	299.23	4.37	-7.58
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCOC1	REAL250004713755	0	37	0.0	-12.40	284.74	2.37	-10.03
CC(C)OCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713756	0	42	0.0	-12.91	330.01	3.83	-9.08
C=CCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713757	0	36	0.0	-11.37	288.52	4.39	-6.98
CCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713758	0	38	0.0	-11.22	297.28	4.60	-6.62
CON(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713759	0	37	0.0	-16.82	303.01	1.85	-14.97
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCOCC1	REAL250004713760	0	40	0.0	-11.67	300.96	3.04	-8.63
COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713761	0	32	0.0	-15.81	267.18	2.53	-13.28
CCC1=CN=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713762	0	38	0.0	-16.47	311.71	1.63	-14.84
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC(Cl)=CCl	REAL250004713763	0	30	0.0	-11.28	273.05	4.00	-7.28
CCOC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713764	0	35	0.0	-15.71	289.03	3.45	-12.26
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1CCCC1	REAL250004713765	0	41	0.0	-16.12	320.53	5.11	-11.01
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCC1	REAL250004713766	0	36	0.0	-10.73	280.20	4.34	-6.39
CCOCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713767	0	39	0.0	-13.00	309.73	3.09	-9.91
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1CCCC1	REAL250004713768	0	42	0.0	-11.06	318.88	5.63	-5.43
COCCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713769	0	40	0.0	-14.81	319.70	2.14	-12.67
CC(C)(C#N)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713770	0	42	0.0	-14.07	330.22	5.13	-8.94
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1(CO)COC1	REAL250004713771	0	38	0.0	-13.91	294.47	-0.02	-13.93
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCOC1	REAL250004713772	0	40	0.0	-11.65	301.23	3.05	-8.60
CC1=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=NN1C	REAL250004713773	0	39	0.0	-16.87	315.29	3.46	-13.41
COCCC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713774	0	38	0.0	-16.32	310.34	2.28	-14.04
N#CC=CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713775	0	31	0.0	-15.08	266.67	3.45	-11.63
CSCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713776	0	36	0.0	-12.82	298.94	4.29	-8.53
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC=CCl	REAL250004713777	0	30	0.0	-11.69	262.40	3.45	-8.24
N#CC1(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)CC1	REAL250004713778	0	34	0.0	-15.60	280.68	3.97	-11.63
CN1N=CC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713779	0	36	0.0	-15.97	292.01	2.90	-13.07
COCC#CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713780	0	35	0.0	-15.92	294.28	2.81	-13.11
COCCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713781	0	40	0.0	-14.81	319.70	2.14	-12.67
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NC=CS1	REAL250004713782	0	32	0.0	-13.73	277.41	2.44	-11.29
CCCCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713783	0	44	0.0	-11.06	340.20	6.17	-4.89
COC(=O)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713784	0	38	0.0	-16.41	309.67	3.86	-12.55
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004713785	0	36	0.0	-11.16	298.55	5.36	-5.80
CC1=CC=CN=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713786	0	38	0.0	-13.37	296.07	3.97	-9.40
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1COC1=CC=CC=C1	REAL250004713787	0	37	0.0	-15.65	301.15	3.54	-12.11
CC(C)(C)OCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713788	0	42	0.0	-12.41	320.38	3.94	-8.47
C=C(CC)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713789	0	36	0.0	-10.62	285.51	4.25	-6.37
CC1=CC=NC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713790	0	37	0.0	-16.71	304.63	3.17	-13.54
CN1C=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)N=N1	REAL250004713791	0	35	0.0	-18.43	289.74	1.80	-16.63
C=CCCC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713792	0	38	0.0	-16.25	310.98	4.53	-11.72
C=CCCC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713793	0	38	0.0	-16.25	310.98	4.53	-11.72
CC1CCC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)CC1	REAL250004713794	0	45	0.0	-10.47	330.62	6.01	-4.46
CC1CCCC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C1	REAL250004713795	0	45	0.0	-10.25	330.86	6.01	-4.24
CC#CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713796	0	34	0.0	-12.97	282.12	4.51	-8.46
CC(C)(O)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713797	0	39	0.0	-11.99	302.90	1.02	-10.97
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCOC1	REAL250004713798	0	37	0.0	-12.40	284.74	2.37	-10.03
CCC=CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713799	0	39	0.0	-11.18	310.10	5.22	-5.96
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCCCC1	REAL250004713800	0	45	0.0	-10.40	320.85	5.82	-4.58
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOCC1CC1	REAL250004713801	0	40	0.0	-12.77	317.75	4.39	-8.38
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004713802	0	35	0.0	-11.96	292.03	3.61	-8.35
COC(C)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713803	0	36	0.0	-11.72	282.36	3.17	-8.55
CC(C)(O)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713804	0	39	0.0	-11.99	302.90	1.02	-10.97
CCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713805	0	38	0.0	-11.22	297.28	4.60	-6.62
CC1=CC=NC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C1	REAL250004713806	0	38	0.0	-13.89	309.14	4.16	-9.73
N#CCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713807	0	33	0.0	-16.66	275.06	3.57	-13.09
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1CCCO1	REAL250004713808	0	40	0.0	-13.09	310.77	3.40	-9.69
CC(C)(C)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713809	0	44	0.0	-10.90	330.94	5.52	-5.38
COC(C)(C)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713810	0	42	0.0	-12.29	317.80	3.11	-9.18
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOCC(F)F	REAL250004713811	0	36	0.0	-16.75	299.09	3.13	-13.62
COCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713812	0	36	0.0	-13.02	287.88	2.12	-10.90
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCC1	REAL250004713813	0	39	0.0	-10.58	292.27	4.85	-5.73
CC(C)(C)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713814	0	41	0.0	-10.89	309.51	4.72	-6.17
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1CC1	REAL250004713815	0	36	0.0	-11.25	285.90	4.60	-6.65
CN1N=CC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713816	0	36	0.0	-15.97	292.01	2.90	-13.07
CC(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713817	0	37	0.0	-16.06	297.45	3.83	-12.23
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1OCCO1	REAL250004713818	0	38	0.0	-13.95	301.81	1.93	-12.02
C=C(C)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713819	0	36	0.0	-11.12	288.95	4.26	-6.86
CC(C)SCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713820	0	39	0.0	-11.90	317.49	5.01	-6.89
CC(C)(C)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713821	0	44	0.0	-10.90	330.94	5.52	-5.38
O=C1NCC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713822	0	35	0.0	-22.02	284.28	-0.37	-22.39
CC(C#N)OCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713823	0	37	0.0	-16.84	305.67	3.26	-13.58
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C(F)F	REAL250004713824	0	31	0.0	-16.33	268.44	2.64	-13.69
CC1=NOC(C)=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713825	0	38	0.0	-12.00	297.06	4.19	-7.81
CN1C=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713826	0	36	0.0	-16.53	295.81	3.00	-13.53
C=CCCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713827	0	42	0.0	-11.28	331.52	5.95	-5.33
O=C(CC1CC1)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713828	0	38	0.0	-16.53	307.91	4.76	-11.77
CC(C)CC(C)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713829	0	44	0.0	-10.21	325.43	5.43	-4.78
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1CCC1	REAL250004713830	0	38	0.0	-16.03	303.78	4.51	-11.52
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004713831	0	35	0.0	-12.58	294.06	3.59	-8.99
CCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713832	0	36	0.0	-12.84	286.08	2.81	-10.03
CC1CCC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713833	0	40	0.0	-13.35	308.53	3.65	-9.70
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1CCCC1	REAL250004713834	0	41	0.0	-16.12	320.53	5.11	-11.01
COCC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713835	0	35	0.0	-19.65	289.44	2.58	-17.07
CC1=NOC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713836	0	34	0.0	-15.97	284.51	0.91	-15.06
COCCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713837	0	40	0.0	-14.81	319.70	2.14	-12.67
CC1=NC(C)=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713838	0	38	0.0	-15.70	305.38	1.50	-14.20
CC1=NN=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713839	0	34	0.0	-18.21	284.90	-1.75	-19.96
CC1(C(=O)CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)CC1	REAL250004713840	0	38	0.0	-16.05	305.48	4.36	-11.69
CCN1N=CN=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713841	0	38	0.0	-15.64	304.95	4.54	-11.10
CN1N=NC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713842	0	34	0.0	-18.11	284.17	1.08	-17.03
CC(C)(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713843	0	40	0.0	-15.80	314.03	4.21	-11.59
COCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713844	0	39	0.0	-12.27	309.38	2.90	-9.37
CC(C)(C#N)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713845	0	39	0.0	-14.66	309.04	4.32	-10.34
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCCF	REAL250004713846	0	35	0.0	-11.96	282.29	3.97	-7.99
CC(C)SCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713847	0	39	0.0	-11.90	317.49	5.01	-6.89
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CN=NS1	REAL250004713848	0	31	0.0	-13.14	271.57	1.93	-11.21
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CSN=N1	REAL250004713849	0	31	0.0	-15.85	271.37	1.67	-14.18
C=C(C)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713850	0	36	0.0	-11.12	288.95	4.26	-6.86
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCCCF	REAL250004713851	0	38	0.0	-12.60	303.79	4.75	-7.85
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCC(=O)CC1	REAL250004713852	0	41	0.0	-13.92	313.01	4.52	-9.40
CCOC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713853	0	35	0.0	-15.71	289.03	3.45	-12.26
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NSN=C1	REAL250004713854	0	31	0.0	-13.86	270.42	1.24	-12.62
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1=CON=C1	REAL250004713855	0	35	0.0	-13.80	289.56	3.46	-10.34
CC(O)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713856	0	36	0.0	-13.72	286.36	0.53	-13.19
CCCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713857	0	39	0.0	-18.26	314.64	1.63	-16.63
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CSC=C1	REAL250004713858	0	33	0.0	-10.83	282.18	4.25	-6.58
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCC1=CON=C1	REAL250004713859	0	38	0.0	-14.86	310.60	4.25	-10.61
CC1=CC=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713860	0	38	0.0	-14.16	309.24	4.12	-10.04
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1=CCCCC1	REAL250004713861	0	43	0.0	-11.28	329.90	6.27	-5.01
C=CCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713862	0	39	0.0	-11.26	310.02	5.17	-6.09
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC(F)=C(F)F	REAL250004713863	0	33	0.0	-11.16	285.29	3.88	-7.28
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004713864	0	35	0.0	-15.53	293.77	3.44	-12.09
CC1=NON=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713865	0	34	0.0	-16.78	279.71	1.91	-14.87
CC1=NC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=CO1	REAL250004713866	0	35	0.0	-15.14	290.34	0.65	-14.49
CC1=NOC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713867	0	35	0.0	-12.87	282.32	3.38	-9.49
CCC1=NOC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713868	0	38	0.0	-12.77	303.81	4.12	-8.65
C=CCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713869	0	37	0.0	-12.94	298.98	3.39	-9.55
O=C1CCC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713870	0	36	0.0	-19.48	290.84	3.74	-15.74
CC1=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=NC=N1	REAL250004713871	0	37	0.0	-13.94	303.99	3.89	-10.05
CN1N=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713872	0	35	0.0	-15.97	289.57	1.50	-14.47
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CSN=N1	REAL250004713873	0	31	0.0	-15.85	271.37	1.67	-14.18
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004713874	0	36	0.0	-11.98	293.84	4.50	-7.48
COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713875	0	32	0.0	-15.81	267.18	2.53	-13.28
CC(C)=CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713876	0	36	0.0	-11.75	283.75	4.21	-7.54
C#CCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713877	0	34	0.0	-12.95	281.49	4.35	-8.60
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOC1CCC1	REAL250004713878	0	40	0.0	-12.61	313.24	4.21	-8.40
CCCC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713879	0	37	0.0	-16.36	298.17	3.97	-12.39
CN1N=NC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713880	0	35	0.0	-15.13	281.22	1.60	-13.53
CN(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713881	0	36	0.0	-18.97	289.09	1.95	-17.02
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NOC=C1	REAL250004713882	0	32	0.0	-15.39	267.92	2.61	-12.78
CC1=NOC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C1	REAL250004713883	0	35	0.0	-14.67	289.50	3.48	-11.19
CN1N=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713884	0	35	0.0	-15.97	289.57	1.50	-14.47
CC(C)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713885	0	41	0.0	-10.98	314.77	5.12	-5.86
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1=CCCCC1	REAL250004713886	0	43	0.0	-11.28	329.90	6.27	-5.01
CC1(C)CCC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C1	REAL250004713887	0	45	0.0	-10.25	332.81	6.28	-3.97
CC1(C)CCC(N2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C1=O	REAL250004713888	0	41	0.0	-15.68	316.72	4.31	-11.37
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1(O)CCC1	REAL250004713889	0	40	0.0	-12.40	310.57	1.89	-10.51
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCC(F)(F)F	REAL250004713890	0	35	0.0	-12.93	293.84	4.21	-8.72
CCC(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)OC	REAL250004713891	0	39	0.0	-12.06	302.65	3.29	-8.77
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004713892	0	37	0.0	-12.27	290.18	0.97	-11.30
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CCCC1	REAL250004713893	0	37	0.0	-10.75	289.94	5.00	-5.75
CC(C)(CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1CC1	REAL250004713894	0	45	0.0	-10.93	333.18	5.97	-4.96
CC1=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=CS1	REAL250004713895	0	36	0.0	-11.17	303.60	5.06	-6.11
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NSN=C1	REAL250004713896	0	31	0.0	-13.86	270.42	1.24	-12.62
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004713897	0	30	0.0	-10.61	276.15	3.94	-6.67
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CN=NS1	REAL250004713898	0	31	0.0	-13.14	271.57	1.93	-11.21
CC(C)(O)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713899	0	39	0.0	-11.99	302.90	1.02	-10.97
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCC1	REAL250004713900	0	36	0.0	-10.73	280.20	4.34	-6.39
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOCCO	REAL250004713901	0	37	0.0	-15.61	297.45	-0.24	-15.85
C=C(Cl)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713902	0	30	0.0	-11.73	260.34	3.32	-8.41
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CN=CS1	REAL250004713903	0	32	0.0	-12.55	277.33	2.54	-10.01
CCC(CC)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713904	0	41	0.0	-10.27	304.21	4.79	-5.48
CCC(C)(C)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713905	0	44	0.0	-10.88	323.98	5.21	-5.67
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004713906	0	30	0.0	-10.61	276.15	3.94	-6.67
CC(=O)OCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713907	0	35	0.0	-15.38	287.54	3.59	-11.79
CC(C)C(O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713908	0	39	0.0	-11.35	299.83	1.68	-9.67
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1COCOC1	REAL250004713909	0	38	0.0	-13.26	292.22	1.58	-11.68
CC1CCCCC1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713910	0	45	0.0	-10.33	326.78	5.88	-4.45
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=NS1	REAL250004713911	0	32	0.0	-13.04	277.50	3.11	-9.93
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCC1CCC1	REAL250004713912	0	42	0.0	-11.11	323.89	5.91	-5.20
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=NS1	REAL250004713913	0	32	0.0	-13.04	277.50	3.11	-9.93
CC(O)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713914	0	36	0.0	-13.72	286.36	0.53	-13.19
N#CCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713915	0	33	0.0	-16.66	275.06	3.57	-13.09
CC1(C)CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C1	REAL250004713916	0	42	0.0	-10.68	321.15	5.44	-5.24
C#CCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713917	0	35	0.0	-14.85	291.86	3.35	-11.50
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC=CC1	REAL250004713918	0	37	0.0	-11.03	285.60	4.74	-6.29
CC(C)=CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713919	0	39	0.0	-11.24	306.85	5.04	-6.20
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1CCC1	REAL250004713920	0	39	0.0	-11.03	302.53	5.13	-5.90
CC1(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)COC1	REAL250004713921	0	37	0.0	-11.25	282.40	2.59	-8.66
CC1=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=NO1	REAL250004713922	0	35	0.0	-15.35	289.87	3.43	-11.92
CC1=NC=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713923	0	35	0.0	-15.36	290.34	0.88	-14.48
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC2CC2C1	REAL250004713924	0	40	0.0	-10.69	304.46	5.59	-5.10
CC(Cl)=CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713925	0	33	0.0	-11.61	280.47	4.12	-7.49
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1=COC=C1	REAL250004713926	0	35	0.0	-20.52	296.54	3.41	-17.11
CC1=CN=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713927	0	35	0.0	-16.84	290.18	0.84	-16.00
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NN=CS1	REAL250004713928	0	31	0.0	-16.70	271.63	1.38	-15.32
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=NC(F)=C1	REAL250004713929	0	35	0.0	-13.43	294.00	3.48	-9.95
CCCOCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713930	0	36	0.0	-11.88	281.47	1.93	-9.95
CC(C)SCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713931	0	36	0.0	-13.18	296.09	4.19	-8.99
CC1OCCC1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713932	0	40	0.0	-11.44	298.38	2.80	-8.64
CC1=NC=CN=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713933	0	37	0.0	-14.11	292.75	2.20	-11.91
COC1CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C1	REAL250004713934	0	40	0.0	-12.61	313.54	3.33	-9.28
CC(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C(C)(C)C	REAL250004713935	0	44	0.0	-10.17	316.38	4.92	-5.25
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCC1CC1	REAL250004713936	0	39	0.0	-11.24	307.36	5.39	-5.85
CC1=NOC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713937	0	35	0.0	-12.87	282.32	3.38	-9.49
CC(C)C(O)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713938	0	42	0.0	-11.58	321.53	2.09	-9.49
C=CC=CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713939	0	37	0.0	-11.42	302.58	5.02	-6.40
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCN1C=NN=N1	REAL250004713940	0	34	0.0	-18.60	283.95	2.46	-16.14
CN(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713941	0	36	0.0	-18.97	289.09	1.95	-17.02
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NOCC1	REAL250004713942	0	34	0.0	-17.32	277.78	2.10	-15.22
N#CC1=CC=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713943	0	34	0.0	-14.63	294.31	3.98	-10.65
CC1=CON=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713944	0	35	0.0	-14.77	283.10	3.24	-11.53
CN(C)C(=O)OCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713945	0	37	0.0	-17.72	296.05	2.02	-15.70
O=C(OCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1CC1	REAL250004713946	0	36	0.0	-15.66	292.08	4.05	-11.61
CC(F)(F)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713947	0	38	0.0	-14.50	308.40	4.73	-9.77
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC12CCOC2	REAL250004713948	0	41	0.0	-12.45	320.35	3.70	-8.75
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004713949	0	43	0.0	-11.07	339.55	6.85	-4.22
CC(C#N)=CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713950	0	34	0.0	-13.88	284.25	3.96	-9.92
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOC1CC1	REAL250004713951	0	37	0.0	-13.20	296.37	3.65	-9.55
CC(F)(F)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713952	0	38	0.0	-14.50	308.40	4.73	-9.77
CC(F)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713953	0	35	0.0	-12.66	281.88	3.88	-8.78
CCC1=NC=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713954	0	38	0.0	-15.07	311.47	1.64	-13.43
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CSC=N1	REAL250004713955	0	32	0.0	-14.05	277.24	2.30	-11.75
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CSC=C1	REAL250004713956	0	33	0.0	-10.83	282.18	4.25	-6.58
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1C(F)CO	REAL250004713957	0	30	0.0	-15.41	243.66	-0.88	-16.29
C=C(C)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713958	0	39	0.0	-11.38	310.13	5.06	-6.32
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCCCC1CC1	REAL250004713959	0	45	0.0	-11.16	350.31	6.96	-4.20
CC1=CON=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713960	0	35	0.0	-14.77	283.10	3.24	-11.53
CC1=NC=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C=N1	REAL250004713961	0	37	0.0	-13.19	302.83	3.30	-9.89
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOC(F)F	REAL250004713962	0	33	0.0	-13.33	275.82	2.20	-11.13
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOC1CC1	REAL250004713963	0	37	0.0	-13.20	296.37	3.65	-9.55
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NON=C1	REAL250004713964	0	31	0.0	-16.03	264.58	1.32	-14.71
C#CCCCCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713965	0	43	0.0	-12.60	345.98	6.69	-5.91
CC1=CN(C)N=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713966	0	39	0.0	-16.54	312.89	3.66	-12.88
COCC(C)=CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713967	0	40	0.0	-13.44	316.12	3.50	-9.94
CN1C=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004713968	0	36	0.0	-16.53	295.81	3.00	-13.53
NC(=O)NC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713969	0	34	0.0	-28.62	285.28	-1.14	-29.76
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCC=CCC1	REAL250004713970	0	43	0.0	-10.61	316.25	5.84	-4.77
CCC(C)CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713971	0	41	0.0	-10.95	311.82	4.97	-5.98
CCN1N=CC=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713972	0	39	0.0	-15.67	313.26	3.75	-11.92
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC12CC2	REAL250004713973	0	37	0.0	-11.56	296.99	5.33	-6.23
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCOCC(F)F	REAL250004713974	0	36	0.0	-16.75	299.09	3.13	-13.62
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC#CC1CC1	REAL250004713975	0	35	0.0	-14.24	292.32	5.34	-8.90
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCC(F)C1	REAL250004713976	0	39	0.0	-11.39	297.58	5.23	-6.16
CCC1=NOC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C1	REAL250004713977	0	38	0.0	-14.44	310.96	4.22	-10.22
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CCCO1	REAL250004713978	0	37	0.0	-13.30	287.17	3.01	-10.29
COC(=O)N(C)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713979	0	37	0.0	-16.24	301.34	2.21	-14.03
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1C[C@H]1COCCO1	REAL250004713980	0	38	0.0	-13.11	294.99	2.44	-10.67
CCC(=O)C(C)=CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713981	0	38	0.0	-15.03	291.24	4.76	-10.27
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1COCC(F)F	REAL250004713982	0	33	0.0	-14.88	272.98	1.44	-13.44
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004713983	0	35	0.0	-15.53	293.77	3.44	-12.09
CC(=O)OCC#CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713984	0	37	0.0	-17.14	317.49	4.73	-12.41
C[C@@H]1CCC[C@H]1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713985	0	42	0.0	-10.19	311.48	5.78	-4.41
C=CCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713986	0	37	0.0	-12.94	298.98	3.39	-9.55
CC(=O)CCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713987	0	40	0.0	-15.33	320.29	4.53	-10.80
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCCC1CC1	REAL250004713988	0	42	0.0	-11.14	328.82	6.18	-4.96
CC1(CCN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)CC1	REAL250004713989	0	39	0.0	-11.19	302.55	4.94	-6.25
C#CCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713990	0	35	0.0	-17.93	298.59	1.37	-16.56
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC(F)C1	REAL250004713991	0	36	0.0	-12.31	286.78	4.44	-7.87
C#CCNC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713992	0	35	0.0	-17.93	298.59	1.37	-16.56
CCC1=NOC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C1	REAL250004713993	0	38	0.0	-14.44	310.96	4.22	-10.22
CC(CC(F)F)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713994	0	38	0.0	-12.21	297.35	4.41	-7.80
CC1=NC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=NO1	REAL250004713995	0	34	0.0	-17.19	284.27	0.83	-16.36
NC1=NN=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004713996	0	33	0.0	-18.21	278.04	-4.36	-22.57
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1C=CCC1	REAL250004713997	0	37	0.0	-11.16	284.70	4.72	-6.44
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NC=CC=C1F	REAL250004713998	0	35	0.0	-15.21	288.50	3.62	-11.59
C=CCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004713999	0	36	0.0	-11.37	288.52	4.39	-6.98
C[C@@H]1CCO[C@@H]1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714000	0	40	0.0	-12.93	304.22	3.23	-9.70
C=C(Cl)CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714001	0	36	0.0	-12.31	305.54	4.92	-7.39
CC1=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)N(C)N=C1	REAL250004714002	0	39	0.0	-13.01	300.28	3.58	-9.43
C[C@@H]1[C@@H](CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C1(F)F	REAL250004714003	0	36	0.0	-13.57	296.34	4.62	-8.95
COCCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714004	0	36	0.0	-13.02	287.88	2.12	-10.90
CC(=O)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714005	0	33	0.0	-14.19	279.34	2.29	-11.90
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC1(F)F	REAL250004714006	0	33	0.0	-12.29	277.52	4.00	-8.29
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1C=CCCC1	REAL250004714007	0	40	0.0	-11.08	301.56	5.32	-5.76
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC=C1CCOCC1	REAL250004714008	0	41	0.0	-12.63	316.77	3.75	-8.88
CC1=NN(C)C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C1	REAL250004714009	0	39	0.0	-13.81	310.97	3.54	-10.27
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CSN=C1	REAL250004714010	0	32	0.0	-11.80	276.76	2.94	-8.86
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC2(CCC2)C1	REAL250004714011	0	43	0.0	-10.51	327.64	6.24	-4.27
CCC=CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714012	0	36	0.0	-11.40	288.61	4.47	-6.93
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1CC2(CC2)C1	REAL250004714013	0	40	0.0	-10.84	312.70	5.73	-5.11
CC=CCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714014	0	36	0.0	-11.27	289.04	4.45	-6.82
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCC1CCCCC1	REAL250004714015	0	45	0.0	-10.88	335.37	6.22	-4.66
CN1C=NN=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714016	0	35	0.0	-19.98	283.51	4.44	-15.54
CCN(C)C(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714017	0	39	0.0	-19.03	310.90	2.96	-16.07
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CCCC1CCCC1	REAL250004714018	0	45	0.0	-10.98	340.37	6.43	-4.55
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1C=CCCCC1	REAL250004714019	0	43	0.0	-10.16	308.35	5.70	-4.46
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1=COC=N1	REAL250004714020	0	34	0.0	-18.28	291.05	0.05	-18.23
N#CSCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714021	0	31	0.0	-13.26	277.44	3.16	-10.10
CC1(CCCN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)CC1	REAL250004714022	0	42	0.0	-11.02	324.03	5.76	-5.26
CC1(C)CC1CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714023	0	42	0.0	-11.17	326.17	5.74	-5.43
CCC1=CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=NO1	REAL250004714024	0	38	0.0	-14.97	310.98	4.23	-10.74
CCC1=NN=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)O1	REAL250004714025	0	37	0.0	-17.60	306.21	-0.99	-18.59
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC#CCO	REAL250004714026	0	32	0.0	-17.54	271.90	0.41	-17.13
CC1=C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)N(C)N=C1	REAL250004714027	0	39	0.0	-13.01	300.28	3.58	-9.43
C=C(CO)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714028	0	34	0.0	-12.40	274.96	0.34	-12.06
CC1CCC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C1	REAL250004714029	0	42	0.0	-10.42	312.98	5.46	-4.96
O=C(CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C1=NOC=C1	REAL250004714030	0	34	0.0	-17.92	291.02	2.73	-15.19
CC1=CN(C)C(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=N1	REAL250004714031	0	39	0.0	-16.27	309.35	4.23	-12.04
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=C(F)N=C1	REAL250004714032	0	35	0.0	-12.76	292.24	3.45	-9.31
CC(CCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O)C(F)F	REAL250004714033	0	38	0.0	-12.35	304.99	4.54	-7.81
CCCCC(O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714034	0	42	0.0	-11.54	326.71	2.64	-8.90
CCCCC(=O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714035	0	40	0.0	-16.39	319.66	4.75	-11.64
C=CCSCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714036	0	34	0.0	-11.50	286.94	4.08	-7.42
CC(C)CSCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714037	0	39	0.0	-10.94	314.54	4.88	-6.06
CCCOCCN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714038	0	39	0.0	-12.68	307.57	3.61	-9.07
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004714039	0	34	0.0	-13.74	282.62	3.28	-10.46
O=C1[C@H]2CCCC[C@H]2S(=O)(=O)N1CC1=NC=CS1	REAL250004714040	0	32	0.0	-13.73	277.41	2.44	-11.29
CC1=NC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)=C(C)O1	REAL250004714041	0	38	0.0	-15.96	305.35	1.48	-14.48
CCCC(O)CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714042	0	39	0.0	-11.32	302.54	2.61	-8.71
CN1C=C(CCN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)N=N1	REAL250004714043	0	38	0.0	-19.48	311.21	2.53	-16.95
C=C1CC(CN2C(=O)[C@H]3CCCC[C@H]3S2(=O)=O)C1	REAL250004714044	0	37	0.0	-10.89	292.32	4.90	-5.99
CC1=NC=CN=C1CN1C(=O)[C@H]2CCCC[C@H]2S1(=O)=O	REAL250004714045	0	37	0.0	-14.11	292.75	2.20	-11.91
CC(C)(C)C1=NC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714046	0	36	0.0	-19.49	301.92	0.91	-18.58
CC1=CC=C(OCCN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714047	0	36	0.0	-16.52	295.72	4.98	-11.54
CC1=CC=CC(OCCN2C(=O)CCCS2(=O)=O)=C1	REAL250004714048	0	36	0.0	-15.31	295.10	4.90	-10.41
CC1=CC=CC=C1OCCN1C(=O)CCCS1(=O)=O	REAL250004714049	0	36	0.0	-16.03	293.13	4.98	-11.05
CC1=NOC(C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714050	0	31	0.0	-14.62	250.79	2.49	-12.13
CC(C#N)(NC(=O)CN1C(=O)CCCS1(=O)=O)C1CC1	REAL250004714051	0	37	0.0	-22.49	309.16	1.21	-21.28
COC1=CC=C(OCCN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714052	0	37	0.0	-17.08	303.81	3.59	-13.49
CC1=CC=C(C)C(OCCN2C(=O)CCCS2(=O)=O)=C1	REAL250004714053	0	39	0.0	-16.17	314.54	5.65	-10.52
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1[N+](=O)[O-]	REAL250004714054	0	31	0.0	-20.50	264.35	4.37	-16.13
O=C1CCCS(=O)(=O)N1CCOC1=CC=CC=C1	REAL250004714055	0	33	0.0	-16.50	274.31	4.30	-12.20
CC1=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=C(C)N1C	REAL250004714056	0	38	0.0	-20.62	314.70	4.21	-16.41
O=C1CCCS(=O)(=O)N1CC1=NC2=CC=CC=C2S1	REAL250004714057	0	31	0.0	-19.40	279.28	3.05	-16.35
CNC(=O)NC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714058	0	30	0.0	-31.82	262.09	-1.51	-33.33
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=CN1	REAL250004714059	0	29	0.0	-20.90	255.71	1.34	-19.56
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1F	REAL250004714060	0	33	0.0	-17.00	280.10	2.90	-14.10
COC(=O)C1=CC=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714061	0	32	0.0	-18.81	284.22	2.46	-16.35
CC1=CC(NC(=O)CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714062	0	32	0.0	-22.20	278.22	1.20	-21.00
O=C1CCCS(=O)(=O)N1CC1=NN=C(C2=CC=CO2)O1	REAL250004714063	0	31	0.0	-23.61	281.33	-2.46	-26.07
CCCCNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714064	0	35	0.0	-21.22	291.02	0.66	-20.56
COCCCNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714065	0	36	0.0	-21.70	303.20	-1.05	-22.75
CC(C)(C)OC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714066	0	34	0.0	-18.51	277.30	2.79	-15.72
CCC1=CC=CC(OCCN2C(=O)CCCS2(=O)=O)=C1	REAL250004714067	0	39	0.0	-15.17	316.58	5.67	-9.50
CN1C=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714068	0	32	0.0	-20.73	279.45	3.25	-17.48
N#CCCNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714069	0	30	0.0	-27.57	268.88	-0.38	-27.95
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)S1	REAL250004714070	0	26	0.0	-13.36	253.28	3.26	-10.10
O=C(CN1C(=O)CCCS1(=O)=O)N1CCNC1=O	REAL250004714071	0	31	0.0	-24.45	263.97	-1.53	-25.98
N#CC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714072	0	30	0.0	-16.06	265.16	3.91	-12.15
O=C(CN1C(=O)CCCS1(=O)=O)N1CCCC1	REAL250004714073	0	33	0.0	-22.94	271.39	1.47	-21.47
CC1CCCN(C(=O)CN2C(=O)CCCS2(=O)=O)C1	REAL250004714074	0	39	0.0	-21.87	306.53	2.84	-19.03
O=C(CN1C(=O)CCCS1(=O)=O)N1CCCCC1	REAL250004714075	0	36	0.0	-21.90	285.73	2.24	-19.66
CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=C1C	REAL250004714076	0	37	0.0	-18.99	307.93	4.68	-14.31
COC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714077	0	35	0.0	-21.98	297.89	2.85	-19.13
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=CC=C1	REAL250004714078	0	31	0.0	-18.82	269.52	3.48	-15.34
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=CC=C1F	REAL250004714079	0	31	0.0	-22.16	274.13	3.55	-18.61
COC1=CC=C(F)C=C1CN1C(=O)CCCS1(=O)=O	REAL250004714080	0	33	0.0	-14.76	272.93	3.91	-10.85
CC1=CC=CC(C)=C1OCCN1C(=O)CCCS1(=O)=O	REAL250004714081	0	39	0.0	-15.91	316.09	5.77	-10.14
N#CC1=CC=C(OCCN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714082	0	34	0.0	-17.16	295.13	4.70	-12.46
C=CCNC(=O)NC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714083	0	34	0.0	-30.62	296.38	-0.12	-30.74
CCNC(=O)NC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714084	0	33	0.0	-31.15	283.58	-0.66	-31.81
CCCCOC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714085	0	34	0.0	-18.89	287.25	3.25	-15.64
O=C(CN1C(=O)CCCS1(=O)=O)NC(=O)NC1CC1	REAL250004714086	0	34	0.0	-30.97	293.68	0.19	-30.78
CC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714087	0	32	0.0	-16.33	259.83	4.43	-11.90
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1F	REAL250004714088	0	29	0.0	-15.87	244.86	3.74	-12.13
N#CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714089	0	30	0.0	-14.27	262.44	3.99	-10.28
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)C=C1	REAL250004714090	0	29	0.0	-12.44	258.31	4.11	-8.33
O=C1CCCS(=O)(=O)N1CC1=CC=C([N+](=O)[O-])C=C1	REAL250004714091	0	31	0.0	-14.66	269.81	4.27	-10.39
COC(=O)C1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714092	0	35	0.0	-15.70	296.40	4.26	-11.44
COC1=CC=CC=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714093	0	35	0.0	-21.93	296.89	4.04	-17.89
CC1=CC=C(C)C(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714094	0	35	0.0	-16.61	281.61	5.07	-11.54
O=C1CCCS(=O)(=O)N1CC=CC1=CC=CC=C1	REAL250004714095	0	33	0.0	-15.55	280.17	4.82	-10.73
CCOC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714096	0	36	0.0	-17.97	292.36	4.12	-13.85
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C=C1Cl	REAL250004714097	0	29	0.0	-11.81	255.07	4.10	-7.71
CC(C)C(C)NC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714098	0	38	0.0	-21.07	300.47	1.14	-19.93
O=C(CN1C(=O)CCCS1(=O)=O)NCC(F)(F)F	REAL250004714099	0	29	0.0	-19.46	267.34	-0.42	-19.88
O=C1CCCS(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004714100	0	29	0.0	-14.89	250.75	3.60	-11.29
CC1=CC=C(C)C(C(=O)CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714101	0	37	0.0	-17.84	306.87	4.83	-13.01
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714102	0	32	0.0	-13.74	263.07	4.27	-9.47
CC(C)CNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714103	0	35	0.0	-21.06	288.40	0.63	-20.43
COC(=O)CNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714104	0	32	0.0	-20.93	281.36	-0.76	-21.69
CC1CCCCN1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714105	0	39	0.0	-17.86	301.29	2.78	-15.08
C=C(C)CN(CC)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714106	0	39	0.0	-21.20	318.94	3.32	-17.88
CCN(CC)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714107	0	35	0.0	-19.05	287.09	2.06	-16.99
O=C1CCCS(=O)(=O)N1CCCC1=CC=CC=C1	REAL250004714108	0	35	0.0	-15.51	290.73	5.11	-10.40
COC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714109	0	33	0.0	-16.67	273.83	2.83	-13.84
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=CC=CC=C21	REAL250004714110	0	35	0.0	-18.00	285.41	5.99	-12.01
CCC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714111	0	37	0.0	-18.34	312.45	4.91	-13.43
O=C1CCCS(=O)(=O)N1CCOC1=CC=CC=C1F	REAL250004714112	0	33	0.0	-18.81	280.59	4.36	-14.45
CCC(C)NC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714113	0	35	0.0	-21.30	289.28	0.89	-20.41
CCCNC(=O)NC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714114	0	36	0.0	-30.98	305.07	0.10	-30.88
COC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714115	0	35	0.0	-21.98	297.89	2.85	-19.13
CC1=NC(CN2C(=O)CCCS2(=O)=O)=CS1	REAL250004714116	0	28	0.0	-16.94	253.16	1.26	-15.68
O=C1CCCS(=O)(=O)N1CC1CC1(Cl)Cl	REAL250004714117	0	26	0.0	-14.22	254.04	3.09	-11.13
CC1=CC(C)=CC(OCCN2C(=O)CCCS2(=O)=O)=C1	REAL250004714118	0	39	0.0	-16.91	317.12	5.64	-11.27
O=C(CN1C(=O)CCCS1(=O)=O)NC1=CC=CC=C1	REAL250004714119	0	33	0.0	-19.83	283.14	1.95	-17.88
O=C(CN1C(=O)CCCS1(=O)=O)NCC1=CC=CC=C1	REAL250004714120	0	36	0.0	-21.00	307.93	2.13	-18.87
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004714121	0	31	0.0	-17.63	275.95	3.54	-14.09
O=C(CN1C(=O)CCCS1(=O)=O)N1CCOCC1	REAL250004714122	0	34	0.0	-22.21	276.86	-0.20	-22.41
O=C(CN1C(=O)CCCS1(=O)=O)N1CCCCCC1	REAL250004714123	0	39	0.0	-21.80	299.39	3.19	-18.61
CC1=CC=CC(NC(=O)CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714124	0	36	0.0	-19.64	304.25	2.64	-17.00
O=C(CN1C(=O)CCCS1(=O)=O)NCC1=CC=CO1	REAL250004714125	0	33	0.0	-21.64	288.68	0.26	-21.38
CC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714126	0	32	0.0	-14.58	265.75	4.20	-10.38
CC1=CC(C)=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714127	0	35	0.0	-14.90	287.28	4.85	-10.05
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=CS1	REAL250004714128	0	28	0.0	-18.26	260.45	2.60	-15.66
CC1=CC=CC=C1NC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714129	0	36	0.0	-19.78	300.69	2.80	-16.98
CC1=CC=C(NC(=O)CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714130	0	36	0.0	-22.64	303.24	2.69	-19.95
N#CC1(NC(=O)CN2C(=O)CCCS2(=O)=O)CCCC1	REAL250004714131	0	37	0.0	-23.58	308.73	1.14	-22.44
O=C(CN1C(=O)CCCS1(=O)=O)NC1CCCC1	REAL250004714132	0	36	0.0	-21.40	292.09	1.29	-20.11
O=C(CN1C(=O)CCCS1(=O)=O)NCC1CCCO1	REAL250004714133	0	37	0.0	-19.33	305.98	-0.63	-19.96
CSC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714134	0	33	0.0	-13.91	281.84	4.62	-9.29
COC(=O)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714135	0	35	0.0	-19.01	299.12	4.19	-14.82
O=C1CCCS(=O)(=O)N1CC1=CC=CC(Cl)=C1	REAL250004714136	0	29	0.0	-14.13	261.07	4.04	-10.09
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1Cl	REAL250004714137	0	29	0.0	-16.18	256.80	4.28	-11.90
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004714138	0	29	0.0	-12.81	247.98	3.66	-9.15
O=C1CCCS(=O)(=O)N1CC1=C(F)C=CC=C1Cl	REAL250004714139	0	29	0.0	-15.20	254.85	4.06	-11.14
O=C1CCCS(=O)(=O)N1CC1=CC=CC([N+](=O)[O-])=C1	REAL250004714140	0	31	0.0	-17.24	272.60	4.20	-13.04
CN(C(=O)CN1C(=O)CCCS1(=O)=O)C1=CC=CC=C1	REAL250004714141	0	36	0.0	-23.49	304.00	3.70	-19.79
O=C1CCCS(=O)(=O)N1CC1=NC2=CC=CC=C2O1	REAL250004714142	0	31	0.0	-22.53	270.60	0.60	-21.93
O=C1CCCS(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004714143	0	29	0.0	-14.89	250.75	3.60	-11.29
O=C1CCCS(=O)(=O)N1CCCOC1=CC=CC=C1	REAL250004714144	0	36	0.0	-16.64	299.15	3.91	-12.73
CC1=CSC(=O)N1CCN1C(=O)CCCS1(=O)=O	REAL250004714145	0	32	0.0	-21.40	281.60	2.08	-19.32
NC1=NC(CN2C(=O)CCCS2(=O)=O)=NC(N)=N1	REAL250004714146	0	30	0.0	-17.99	262.40	1.22	-16.77
CCCCN1N=NN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714147	0	36	0.0	-20.36	296.71	1.96	-18.40
CN1C(Cl)=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714148	0	29	0.0	-16.46	259.01	2.42	-14.04
CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)S1	REAL250004714149	0	31	0.0	-18.23	282.27	3.40	-14.83
CCCCCNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714150	0	38	0.0	-21.21	312.52	1.44	-19.77
CCCCCCNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714151	0	41	0.0	-21.21	334.02	2.22	-18.99
O=C1CCCS(=O)(=O)N1CC1=NOC(C2=CC=CO2)=C1	REAL250004714152	0	32	0.0	-19.54	285.58	2.75	-16.79
CC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714153	0	32	0.0	-14.58	265.75	4.20	-10.38
O=C(CN1C(=O)CCCS1(=O)=O)N1CCNC(=O)C1	REAL250004714154	0	34	0.0	-23.84	283.10	-1.69	-25.53
COC(=O)CCNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714155	0	35	0.0	-27.42	303.48	-0.11	-27.53
CCCN(CCC)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714156	0	41	0.0	-21.38	329.08	3.63	-17.75
CCCN1N=NN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714157	0	33	0.0	-20.51	275.21	1.18	-19.33
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004714158	0	31	0.0	-17.63	275.95	3.54	-14.09
O=C1CCCS(=O)(=O)N1CC1=CC=CC(F)=C1F	REAL250004714159	0	29	0.0	-17.56	251.14	3.80	-13.76
CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C(C)=C1	REAL250004714160	0	37	0.0	-18.01	306.87	4.83	-13.18
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=CC=C1	REAL250004714161	0	31	0.0	-18.82	269.52	3.48	-15.34
O=C1CCCS(=O)(=O)N1CC1=C(Cl)SN=N1	REAL250004714162	0	24	0.0	-15.27	239.22	0.64	-14.63
CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714163	0	34	0.0	-18.63	290.96	4.15	-14.48
CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=C1C	REAL250004714164	0	37	0.0	-18.99	307.93	4.68	-14.31
NC(=O)C1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714165	0	33	0.0	-18.74	276.10	0.38	-18.36
CC(C)(C)C1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714166	0	41	0.0	-13.33	317.87	5.92	-7.41
COC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714167	0	33	0.0	-18.02	270.51	3.18	-14.84
CC(C)N(C(=O)CN1C(=O)CCCS1(=O)=O)C(C)C	REAL250004714168	0	41	0.0	-20.32	318.16	3.18	-17.14
N#CC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714169	0	30	0.0	-16.06	265.16	3.91	-12.15
COC(=O)C1=C(CN2C(=O)CCCS2(=O)=O)C=CO1	REAL250004714170	0	32	0.0	-20.59	281.09	2.31	-18.28
CC(C)(C)C1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714171	0	41	0.0	-13.33	317.87	5.92	-7.41
N#CC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714172	0	30	0.0	-18.34	261.19	4.11	-14.23
CN1C=CC=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714173	0	32	0.0	-19.30	273.83	3.00	-16.30
CC1CCN(C(=O)CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714174	0	39	0.0	-21.64	306.53	2.85	-18.79
COC1=CC=C(OC)C(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714175	0	37	0.0	-16.15	296.00	3.13	-13.02
COC1=CC=C(C)C=C1CN1C(=O)CCCS1(=O)=O	REAL250004714176	0	36	0.0	-18.25	291.91	3.86	-14.39
C=CCN(CC=C)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714177	0	37	0.0	-21.52	312.89	3.26	-18.26
N#CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714178	0	32	0.0	-19.51	290.35	3.88	-15.63
CC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714179	0	32	0.0	-16.33	259.83	4.43	-11.90
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCCC1	REAL250004714180	0	37	0.0	-16.28	295.37	3.93	-12.35
CCC1=NN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714181	0	30	0.0	-21.06	262.07	-2.74	-23.80
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=CC=CN=C21	REAL250004714182	0	34	0.0	-21.36	282.15	4.32	-17.04
CC1CN(C(=O)CN2C(=O)CCCS2(=O)=O)CCO1	REAL250004714183	0	37	0.0	-22.17	298.09	0.57	-21.60
CC1=NOC(NC(=O)CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714184	0	32	0.0	-24.13	281.90	0.58	-23.55
CC1=NOC([N-]C(=O)CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714184	1	31	-1.0	-57.80	278.58	-1.11	-58.91
O=C(CN1C(=O)CCCS1(=O)=O)NC1=NOC=C1	REAL250004714185	0	29	0.0	-20.33	257.21	0.32	-20.01
N#CC1=CC=C(F)C(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714186	0	30	0.0	-15.89	265.69	4.12	-11.77
N#CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(F)=C1	REAL250004714187	0	30	0.0	-15.51	267.86	3.98	-11.53
CCCC1=NC(CN2C(=O)CCCS2(=O)=O)=CS1	REAL250004714188	0	34	0.0	-16.59	296.16	2.79	-13.80
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)N=C1	REAL250004714189	0	28	0.0	-14.73	256.17	2.16	-12.57
COC(=O)C1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714190	0	35	0.0	-15.70	296.40	4.26	-11.44
CC(C)CC1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714191	0	36	0.0	-18.62	301.33	1.01	-17.61
O=C1CCCS(=O)(=O)N1CC1=CN2C=CC=NC2=N1	REAL250004714192	0	31	0.0	-28.08	269.25	4.59	-23.49
CC1=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=C(C)N1	REAL250004714193	0	35	0.0	-19.74	296.90	2.65	-17.09
CC1=NN(C)C(Cl)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714194	0	32	0.0	-14.66	273.53	2.31	-12.35
COC(=O)C1=C(CN2C(=O)CCCS2(=O)=O)OC=C1	REAL250004714195	0	32	0.0	-20.24	278.08	2.51	-17.73
CC(C)(C)C1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714196	0	36	0.0	-18.94	301.81	0.78	-18.16
CCCCC1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714197	0	36	0.0	-18.57	304.57	1.33	-17.24
CCCC1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714198	0	33	0.0	-18.71	283.07	0.55	-18.16
O=C(CN1C(=O)CCCS1(=O)=O)NCC1CC1	REAL250004714199	0	33	0.0	-21.22	279.61	0.68	-20.54
CCC1=NC(CN2C(=O)CCCS2(=O)=O)=CS1	REAL250004714200	0	31	0.0	-16.73	274.66	2.01	-14.72
CC(C)C1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714201	0	33	0.0	-18.88	282.40	0.24	-18.64
CCC1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714202	0	30	0.0	-18.87	261.57	-0.22	-19.09
O=C1CCCS(=O)(=O)N1CC1=CN2C=CC=CC2=N1	REAL250004714203	0	32	0.0	-22.67	274.42	4.03	-18.64
O=C1CCCS(=O)(=O)N1CC1=NN=NN1C1CC1	REAL250004714204	0	31	0.0	-21.16	260.83	1.03	-20.13
O=C1CCCS(=O)(=O)N1CC1=NC(C2=CC=CO2)=NO1	REAL250004714205	0	31	0.0	-22.35	280.89	0.24	-22.11
O=C1CCCS(=O)(=O)N1CC1=NOC(C2=CC=CO2)=N1	REAL250004714206	0	31	0.0	-22.59	280.81	0.11	-22.48
CC1=CC=CN2C=C(CN3C(=O)CCCS3(=O)=O)N=C12	REAL250004714207	0	35	0.0	-22.47	295.87	4.62	-17.85
O=C1CCCS(=O)(=O)N1CC1=NC=CN1C(F)F	REAL250004714208	0	29	0.0	-21.41	253.93	2.28	-19.13
O=C1CCCS(=O)(=O)N1CC1=CC=C([N+](=O)[O-])C=C1	REAL250004714209	0	31	0.0	-14.66	269.81	4.27	-10.39
CC(C)(C)C1=CN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714210	0	37	0.0	-19.54	306.87	1.05	-18.49
CC(C)(C)C1=NN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714211	0	36	0.0	-20.94	302.36	-1.60	-22.54
NC(=O)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714212	0	33	0.0	-22.57	278.85	0.30	-22.27
O=C1CCCS(=O)(=O)N1CCOC1=CC=CC(F)=C1	REAL250004714213	0	33	0.0	-15.65	280.10	4.30	-11.35
CCCCC(CC)CN1C(=O)CCCS1(=O)=O	REAL250004714214	0	40	0.0	-12.65	294.62	4.99	-7.66
COC1=C(C)C=NC(CN2C(=O)CCCS2(=O)=O)=C1C	REAL250004714215	0	38	0.0	-16.73	306.59	2.71	-14.02
COC1=CC=C(C=O)C=C1CN1C(=O)CCCS1(=O)=O	REAL250004714216	0	35	0.0	-20.67	289.49	3.57	-17.10
CC(C)C1=NC(CN2C(=O)CCCS2(=O)=O)=CS1	REAL250004714217	0	34	0.0	-16.85	294.39	2.58	-14.27
CCCCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714218	0	40	0.0	-13.95	316.82	5.21	-8.74
CCCCCCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714219	0	46	0.0	-13.89	359.81	6.77	-7.12
CCCCCCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714220	0	46	0.0	-13.89	359.81	6.77	-7.12
CCCCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714221	0	40	0.0	-13.95	316.82	5.21	-8.74
CCCCCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714222	0	43	0.0	-13.93	338.31	5.99	-7.94
O=C1CCCS(=O)(=O)N1CC1=CC=CC([N+](=O)[O-])=C1	REAL250004714223	0	31	0.0	-17.24	272.60	4.20	-13.04
CC1=C(CN2C(=O)CCCS2(=O)=O)C=CC=C1[N+](=O)[O-]	REAL250004714224	0	34	0.0	-17.82	282.76	4.88	-12.94
CN1C=CC(CN2C(=O)CCCS2(=O)=O)=CC1=O	REAL250004714225	0	32	0.0	-22.54	268.90	2.36	-20.18
CC1=CC=C(C)C(C(=O)CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714226	0	37	0.0	-17.84	306.87	4.83	-13.01
CC(C)OC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714227	0	39	0.0	-16.44	313.60	4.38	-12.06
CCOC(=O)CCCN1C(=O)CCCS1(=O)=O	REAL250004714228	0	34	0.0	-19.08	286.65	3.02	-16.06
CCN(CCC#N)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714229	0	36	0.0	-24.40	306.94	2.60	-21.80
CC(C)(C)CCNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714230	0	41	0.0	-21.13	324.75	1.54	-19.59
O=C1CCCS(=O)(=O)N1CCOCC(F)(F)F	REAL250004714231	0	29	0.0	-16.02	259.52	2.27	-13.75
N#CC1=CC=CC(OCCN2C(=O)CCCS2(=O)=O)=C1	REAL250004714232	0	34	0.0	-17.15	294.53	4.62	-12.53
COC1=CC=CC=C1OCCN1C(=O)CCCS1(=O)=O	REAL250004714233	0	37	0.0	-17.33	302.91	3.93	-13.40
CC1=CC=CC=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714234	0	34	0.0	-18.10	285.47	4.15	-13.95
CC1=C(C)OC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714235	0	31	0.0	-20.97	266.42	-0.29	-21.26
COC(=O)C1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714236	0	35	0.0	-20.28	291.09	4.37	-15.91
C=C(Br)CN1C(=O)CCCS1(=O)=O	REAL250004714237	0	23	0.0	-13.02	218.86	1.62	-11.40
N#CC1=CC=CC=C1OCCN1C(=O)CCCS1(=O)=O	REAL250004714238	0	34	0.0	-18.74	292.04	4.63	-14.11
CN(C(=O)CN1C(=O)CCCS1(=O)=O)C1CC1	REAL250004714239	0	33	0.0	-19.52	273.40	1.58	-17.94
O=C1CCCS(=O)(=O)N1CC1=NOC(C2CC2)=N1	REAL250004714240	0	31	0.0	-20.26	271.67	0.60	-19.66
O=C1CCCS(=O)(=O)N1CCCOCC(F)(F)F	REAL250004714241	0	32	0.0	-17.54	284.42	1.80	-15.74
CCCC1=NC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714242	0	33	0.0	-19.74	283.08	0.58	-19.16
O=C1OCCN1CCCN1C(=O)CCCS1(=O)=O	REAL250004714243	0	34	0.0	-25.05	285.60	1.48	-23.57
O=C1CCCS(=O)(=O)N1CC1=NN=C(C2CC2)O1	REAL250004714244	0	31	0.0	-21.41	271.98	-1.84	-23.25
CC(C)C1=NC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714245	0	33	0.0	-19.90	282.40	0.40	-19.50
CCCCC1=NC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714246	0	36	0.0	-19.69	304.58	1.36	-18.33
CCC1=NC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714247	0	30	0.0	-20.27	261.58	-0.19	-20.46
CCCC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714248	0	38	0.0	-13.31	305.98	5.82	-7.49
O=C1CCCS(=O)(=O)N1CC1=CC=C2OCCOC2=C1	REAL250004714249	0	35	0.0	-17.66	288.88	2.68	-14.98
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=C1OCCO2	REAL250004714250	0	35	0.0	-19.50	285.43	3.03	-16.47
CC1=CC(CN2C(=O)CCCS2(=O)=O)=C(C)S1	REAL250004714251	0	32	0.0	-16.10	276.21	4.31	-11.79
CC1=CC=CC=C1OCCCN1C(=O)CCCS1(=O)=O	REAL250004714252	0	39	0.0	-16.59	319.24	4.66	-11.93
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004714253	0	29	0.0	-12.81	247.98	3.66	-9.15
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1F	REAL250004714254	0	29	0.0	-15.87	244.86	3.74	-12.13
CC(=O)NC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714255	0	36	0.0	-19.18	300.41	2.43	-16.75
CC(C)CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714256	0	41	0.0	-13.22	322.77	6.28	-6.94
CN1C2=CC=CC=C2N=C1CN1C(=O)CCCS1(=O)=O	REAL250004714257	0	35	0.0	-20.83	291.32	4.01	-16.82
CC(C)C1=NN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714258	0	33	0.0	-20.88	282.89	-2.14	-23.02
COC(=O)C1=COC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714259	0	32	0.0	-20.23	284.56	2.41	-17.82
O=C1CCCS(=O)(=O)N1CC1=NN=C2CCCN12	REAL250004714260	0	32	0.0	-24.83	265.02	2.98	-21.85
CC(C)(C)OC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714261	0	34	0.0	-18.51	277.30	2.79	-15.72
O=C(CN1C(=O)CCCS1(=O)=O)NC1CCOCC1	REAL250004714262	0	37	0.0	-21.45	301.22	-0.59	-22.04
CC1=CC(C)=C(CN2C(=O)CCCS2(=O)=O)C(C)=C1	REAL250004714263	0	38	0.0	-12.67	286.13	5.34	-7.33
N#CC1=CC(F)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714264	0	30	0.0	-16.34	267.59	4.18	-12.16
CC1=CC=CC2=NC(CN3C(=O)CCCS3(=O)=O)=CN21	REAL250004714265	0	35	0.0	-22.69	295.02	4.54	-18.15
N#CCOC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714266	0	34	0.0	-18.53	292.31	3.60	-14.93
CC1=CC(C)=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714267	0	35	0.0	-14.90	287.28	4.85	-10.05
COCCC1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714268	0	34	0.0	-18.73	295.25	-1.15	-19.88
O=C(CN1C(=O)CCCS1(=O)=O)NCC1CCC1	REAL250004714269	0	36	0.0	-21.05	296.26	1.18	-19.87
CNC(=O)C1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714270	0	36	0.0	-18.85	298.03	1.88	-16.97
O=C(CN1C(=O)CCCS1(=O)=O)OCC1=CC=CC=C1	REAL250004714271	0	35	0.0	-19.99	304.16	4.74	-15.25
O=C1CCCS(=O)(=O)N1CC(F)(F)C(F)F	REAL250004714272	0	25	0.0	-18.57	227.46	1.83	-16.74
CCC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714273	0	35	0.0	-13.51	284.51	5.04	-8.47
CS(=O)(=O)CCCN1C(=O)CCCS1(=O)=O	REAL250004714274	0	31	0.0	-26.20	272.96	-1.15	-27.35
CC(C)C1=CN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714275	0	34	0.0	-19.66	288.04	0.56	-19.10
O=C(CN1C(=O)CCCS1(=O)=O)OCC1=CC=CC=C1	REAL250004714276	0	35	0.0	-19.99	304.16	4.74	-15.25
O=C1CCCS(=O)(=O)N1CC1=NOC2=C1CCCC2	REAL250004714277	0	35	0.0	-18.81	279.71	3.52	-15.29
O=C1CCCS(=O)(=O)N1CC1=CC=C2CCCC2=C1	REAL250004714278	0	36	0.0	-15.12	289.91	5.44	-9.68
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=CC=CC=C21	REAL250004714279	0	35	0.0	-18.00	285.41	5.99	-12.01
CC(C)N1C=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714280	0	35	0.0	-19.60	290.77	2.62	-16.98
CNC(=O)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714281	0	36	0.0	-22.90	300.78	1.80	-21.10
C=C(CN1C(=O)CCCS1(=O)=O)C(=O)OCC	REAL250004714282	0	32	0.0	-14.96	268.37	3.62	-11.34
CC1=CC=CC2=NC(CN3C(=O)CCCS3(=O)=O)=CN21	REAL250004714283	0	35	0.0	-22.69	295.02	4.54	-18.15
CCOC(=O)CCCCN1C(=O)CCCS1(=O)=O	REAL250004714284	0	37	0.0	-17.37	308.14	3.81	-13.56
CC1=CC=CC(C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714285	0	35	0.0	-15.46	267.17	4.74	-10.72
O=C1CCCS(=O)(=O)N1CC1=CC2=CC=CC=C2C=C1	REAL250004714286	0	35	0.0	-14.69	287.48	5.86	-8.83
CCOC(=O)CCCCCN1C(=O)CCCS1(=O)=O	REAL250004714287	0	40	0.0	-18.79	329.64	4.60	-14.19
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C(F)=C1	REAL250004714288	0	29	0.0	-14.76	257.09	3.65	-11.11
O=C1CCCS(=O)(=O)N1CC1=CC=CC(Cl)=N1	REAL250004714289	0	28	0.0	-17.62	257.46	2.13	-15.49
CON(C)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714290	0	30	0.0	-20.58	258.24	0.10	-20.48
CC1=NOC(CCCN2C(=O)CCCS2(=O)=O)=N1	REAL250004714291	0	33	0.0	-17.91	282.22	0.72	-17.19
O=C1CCCS(=O)(=O)N1CC1=CC=NC(Cl)=C1	REAL250004714292	0	28	0.0	-14.98	256.46	2.18	-12.80
CC1=CSC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714293	0	28	0.0	-16.88	254.57	1.31	-15.57
O=C1CCCS(=O)(=O)N1CCCOCC(F)(F)F	REAL250004714294	0	32	0.0	-17.54	284.42	1.80	-15.74
O=C1CCCS(=O)(=O)N1CCOCC1CCCO1	REAL250004714295	0	37	0.0	-17.51	296.39	2.23	-15.28
CN1C=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=N1	REAL250004714296	0	31	0.0	-20.52	274.57	1.37	-19.15
CCC1=CN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714297	0	31	0.0	-19.80	267.20	-0.07	-19.87
O=C1CCCS(=O)(=O)N1CC(Cl)=CCl	REAL250004714298	0	23	0.0	-13.74	228.24	2.27	-11.47
CC1=NC(C)=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714299	0	31	0.0	-15.88	268.55	2.06	-13.82
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCC1	REAL250004714300	0	34	0.0	-16.47	276.89	3.30	-13.17
CC1=C(C)SC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714301	0	31	0.0	-17.55	274.85	2.09	-15.46
O=C1CCCS(=O)(=O)N1CCC1=CC=C2OCCC2=C1	REAL250004714302	0	37	0.0	-16.76	305.08	4.18	-12.58
COC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714303	0	32	0.0	-17.12	272.74	0.18	-16.94
O=C1CCCS(=O)(=O)N1CCCCCCCO	REAL250004714304	0	38	0.0	-16.40	306.74	1.09	-15.31
COC1=CC=CC(CCCN2C(=O)CCCS2(=O)=O)=C1	REAL250004714305	0	39	0.0	-17.20	320.24	4.41	-12.79
COCC1=NC(CN2C(=O)CCCS2(=O)=O)=CS1	REAL250004714306	0	32	0.0	-18.73	286.84	0.30	-18.43
COCCOCCN1C(=O)CCCS1(=O)=O	REAL250004714307	0	33	0.0	-17.10	273.57	1.06	-16.04
CC(C)(C#N)CCCN1C(=O)CCCS1(=O)=O	REAL250004714308	0	35	0.0	-16.19	285.34	3.39	-12.80
CCOC1=CC=C(CN2C(=O)CCCS2(=O)=O)N=C1	REAL250004714309	0	35	0.0	-17.01	292.06	1.89	-15.12
CS(=O)(=O)CCCN1C(=O)CCCS1(=O)=O	REAL250004714310	0	31	0.0	-26.20	272.96	-1.15	-27.35
CC1=CC=CC=C1CCCN1C(=O)CCCS1(=O)=O	REAL250004714311	0	38	0.0	-14.87	307.39	5.63	-9.24
COC(C)C1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714312	0	34	0.0	-20.67	294.01	-1.31	-21.98
CCOCCNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714313	0	36	0.0	-21.90	303.48	-0.83	-22.73
O=C1CCCS(=O)(=O)N1CC#CC1=CC=C(Cl)C=C1	REAL250004714314	0	31	0.0	-17.57	292.88	5.55	-12.02
CC1=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=CC=C1F	REAL250004714315	0	34	0.0	-17.70	296.23	4.17	-13.53
O=C1CCCS(=O)(=O)N1CC1=CC(F)=CC=C1F	REAL250004714316	0	29	0.0	-14.67	251.33	3.82	-10.85
CC(=O)OC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714317	0	35	0.0	-17.28	297.21	4.82	-12.46
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C=C1F	REAL250004714318	0	29	0.0	-14.26	253.48	3.65	-10.61
O=C1CCCS(=O)(=O)N1CC1=NN(C2CCCC2)C=C1	REAL250004714319	0	39	0.0	-18.94	311.94	3.81	-15.13
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=NSN=C21	REAL250004714320	0	30	0.0	-16.95	265.13	2.34	-14.61
COC1=COC(CN2C(=O)CCCS2(=O)=O)=CC1=O	REAL250004714321	0	32	0.0	-23.46	276.54	2.05	-21.41
CC1=NC(C)=C(C(=O)CN2C(=O)CCCS2(=O)=O)O1	REAL250004714322	0	33	0.0	-19.39	286.76	-0.25	-19.64
CCC1=NOC(C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714323	0	34	0.0	-15.04	274.00	3.14	-11.90
CC1=CC(CN2C(=O)CCCS2(=O)=O)=NN1C	REAL250004714324	0	32	0.0	-20.52	270.05	1.70	-18.82
O=C1OCCC1CCN1C(=O)CCCS1(=O)=O	REAL250004714325	0	32	0.0	-21.62	264.48	2.41	-19.21
O=C1CCCS(=O)(=O)N1CC1=CC2=CC=CC=C2O1	REAL250004714326	0	32	0.0	-19.20	274.33	4.05	-15.15
N#CC1=CC=C(F)C=C1CN1C(=O)CCCS1(=O)=O	REAL250004714327	0	30	0.0	-17.23	267.60	4.18	-13.05
O=C1CCCS(=O)(=O)N1CC1=CN=C(Cl)S1	REAL250004714328	0	25	0.0	-14.05	248.22	1.27	-12.78
CCOC(=O)COCCN1C(=O)CCCS1(=O)=O	REAL250004714329	0	35	0.0	-19.86	296.32	3.18	-16.68
COC1=NC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714330	0	32	0.0	-18.47	268.27	0.58	-17.89
N#CC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=C1F	REAL250004714331	0	30	0.0	-15.95	271.11	3.96	-11.99
CC(C)(C)OCCCN1C(=O)CCCS1(=O)=O	REAL250004714332	0	38	0.0	-16.01	299.15	2.48	-13.53
CC1=NC=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714333	0	28	0.0	-15.64	253.10	1.48	-14.16
COC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=N1	REAL250004714334	0	32	0.0	-16.15	271.79	0.23	-15.92
O=C1CCCS(=O)(=O)N1CCSC1=CC=CC=C1	REAL250004714335	0	33	0.0	-16.29	288.04	4.76	-11.53
COC1=CC(C#N)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714336	0	34	0.0	-17.31	291.27	3.57	-13.74
CS(=O)(=O)CC1(CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714337	0	35	0.0	-25.63	286.19	0.45	-25.18
O=C1CCCS(=O)(=O)N1CC1CCS(=O)(=O)CC1	REAL250004714338	0	35	0.0	-21.66	282.53	-0.33	-21.99
CN(C(=O)CN1C(=O)CCCS1(=O)=O)C1CC1	REAL250004714339	0	33	0.0	-19.52	273.40	1.58	-17.94
COCCOCCN1C(=O)CCCS1(=O)=O	REAL250004714340	0	33	0.0	-17.10	273.57	1.06	-16.04
O=C1CCCS(=O)(=O)N1CC#CC1=CC=C(F)C=C1	REAL250004714341	0	31	0.0	-17.82	282.56	5.10	-12.72
CCC(CC)N1C=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714342	0	41	0.0	-18.60	329.74	4.14	-14.46
COC1=CC=C(C#N)C=C1CN1C(=O)CCCS1(=O)=O	REAL250004714343	0	34	0.0	-16.28	287.29	4.24	-12.04
O=C1CCCS(=O)(=O)N1CCN1CCCS1(=O)=O	REAL250004714344	0	34	0.0	-25.95	291.19	-1.11	-27.06
COCC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714345	0	36	0.0	-15.78	299.46	3.25	-12.53
N#CC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=N1	REAL250004714346	0	29	0.0	-16.21	260.56	2.07	-14.14
O=C1CCCS(=O)(=O)N1CCCCC(F)(F)F	REAL250004714347	0	31	0.0	-14.69	270.45	3.25	-11.44
CC(C)CSCCCN1C(=O)CCCS1(=O)=O	REAL250004714348	0	38	0.0	-15.32	315.82	4.80	-10.52
O=C1CCCS(=O)(=O)N1CC1=NC(C2CCCC2)=NO1	REAL250004714349	0	37	0.0	-18.99	305.46	1.45	-17.54
O=C(CN1C(=O)CCCS1(=O)=O)N1CCCC1	REAL250004714350	0	33	0.0	-22.94	271.39	1.47	-21.47
CC1=NC(CN2C(=O)CCCS2(=O)=O)=C(C)S1	REAL250004714351	0	31	0.0	-16.42	269.20	2.16	-14.26
COC1=CC=CC(OCCN2C(=O)CCCS2(=O)=O)=C1	REAL250004714352	0	37	0.0	-17.18	303.24	3.53	-13.65
O=C(CN1C(=O)CCCS1(=O)=O)NCC1CC1	REAL250004714353	0	33	0.0	-21.22	279.61	0.68	-20.54
O=C1CCCS(=O)(=O)N1CC1=C(C2CC2)ON=C1	REAL250004714354	0	32	0.0	-18.15	275.22	3.40	-14.75
CN(C)C(=O)OCCN1C(=O)CCCS1(=O)=O	REAL250004714355	0	33	0.0	-19.74	274.45	1.54	-18.20
O=C1CCCS(=O)(=O)N1CCCC1=CSC=C1	REAL250004714356	0	32	0.0	-14.58	280.61	4.04	-10.54
CC1=CC(F)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714357	0	32	0.0	-16.02	266.66	4.46	-11.56
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004714358	0	29	0.0	-12.81	247.98	3.66	-9.15
COCC1=NC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714359	0	31	0.0	-21.18	273.76	-1.91	-23.09
CC1(C)CCC(CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714360	0	41	0.0	-12.89	298.05	4.56	-8.33
O=C1CCCS(=O)(=O)N1CC1=CC=CC(F)=C1Cl	REAL250004714361	0	29	0.0	-15.15	256.53	4.11	-11.04
CC1=CC=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714362	0	31	0.0	-16.76	254.47	2.55	-14.21
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)C=N1	REAL250004714363	0	28	0.0	-15.39	257.38	2.19	-13.20
COCC1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714364	0	31	0.0	-20.61	273.75	-1.85	-22.46
CC1=CC=CC(CCCN2C(=O)CCCS2(=O)=O)=C1	REAL250004714365	0	38	0.0	-15.54	312.14	5.77	-9.77
O=C1CCCS(=O)(=O)N1CC1=CC2=CC=CC=C2S1	REAL250004714366	0	32	0.0	-16.32	283.03	5.07	-11.25
CC1=NN=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714367	0	27	0.0	-19.24	249.46	0.34	-18.90
O=C1CCCS(=O)(=O)N1CC1=CC=C2CCCC2=C1	REAL250004714368	0	36	0.0	-15.12	289.91	5.44	-9.68
O=C1CCCCN1CN1C(=O)CCCS1(=O)=O	REAL250004714369	0	33	0.0	-19.05	259.40	3.10	-15.95
O=C1CCCS(=O)(=O)N1COC1=CC=CC=C1	REAL250004714370	0	30	0.0	-18.45	257.90	1.82	-16.63
CC(C)COC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714371	0	34	0.0	-19.00	285.85	3.14	-15.86
O=C1CCCS(=O)(=O)N1CC1=CC=C(CF)C=C1	REAL250004714372	0	32	0.0	-14.32	269.58	4.41	-9.91
O=C(CN1C(=O)CCCS1(=O)=O)C1CCOCC1	REAL250004714373	0	35	0.0	-18.02	286.25	1.51	-16.51
CC(C)C1=C(CN2C(=O)CCCS2(=O)=O)N=CO1	REAL250004714374	0	34	0.0	-17.07	280.09	0.50	-16.57
O=C1CCCS(=O)(=O)N1CC1=CC=C(CO)C=C1	REAL250004714375	0	33	0.0	-15.64	274.41	0.92	-14.72
CCCC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714376	0	38	0.0	-13.31	305.98	5.82	-7.49
O=C1CCCS(=O)(=O)N1CC1=CC=C2COCC2=C1	REAL250004714377	0	34	0.0	-14.36	277.54	2.90	-11.46
O=C1CCCS(=O)(=O)N1CCCC1=CC=CC(F)=C1	REAL250004714378	0	35	0.0	-15.95	297.14	5.18	-10.77
CC1=CN=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714379	0	28	0.0	-16.95	254.60	1.52	-15.43
N#CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714380	0	30	0.0	-14.27	262.44	3.99	-10.28
CC(C)CN1N=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714381	0	37	0.0	-17.55	301.20	4.28	-13.27
O=C1C=CC=CN1CCN1C(=O)CCCS1(=O)=O	REAL250004714382	0	32	0.0	-25.35	272.99	2.63	-22.72
CC1=CC=NC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714383	0	30	0.0	-19.98	259.05	1.52	-18.46
CCCN1C(C)=NN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714384	0	37	0.0	-22.64	300.37	4.05	-18.59
O=C1CCCS(=O)(=O)N1CC1=NC2=CC=CN=C2S1	REAL250004714385	0	30	0.0	-21.22	274.98	1.19	-20.03
O=C1CCCS(=O)(=O)N1CC1=CSC(C2CC2)=N1	REAL250004714386	0	32	0.0	-17.35	282.98	2.77	-14.58
CC1=NC(CCN2C(=O)CCCS2(=O)=O)=CS1	REAL250004714387	0	31	0.0	-18.06	275.44	2.04	-16.02
CC1=NOC(C)=C1CCN1C(=O)CCCS1(=O)=O	REAL250004714388	0	34	0.0	-16.56	286.32	3.09	-13.47
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCCC1	REAL250004714389	0	37	0.0	-16.28	295.37	3.93	-12.35
N#CC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1F	REAL250004714390	0	30	0.0	-18.99	266.06	4.01	-14.98
COC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714391	0	33	0.0	-16.67	273.83	2.83	-13.84
N#CC1=CC=C(CN2C(=O)CCCS2(=O)=O)N=C1	REAL250004714392	0	29	0.0	-16.63	261.48	2.10	-14.53
O=C1CCCS(=O)(=O)N1CC1=NC=C(C2CC2)O1	REAL250004714393	0	32	0.0	-20.01	277.30	0.74	-19.27
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1C#N	REAL250004714394	0	34	0.0	-18.00	294.05	3.25	-14.75
CC(C)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714395	0	37	0.0	-17.42	300.78	3.54	-13.88
O=C(CN1C(=O)CCCS1(=O)=O)C1CCOC1	REAL250004714396	0	32	0.0	-17.07	267.34	0.70	-16.37
N#CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714397	0	32	0.0	-19.51	290.35	3.88	-15.63
CC1CCC(CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714398	0	38	0.0	-12.97	277.77	4.05	-8.92
CC1CCCC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714399	0	38	0.0	-12.99	277.82	4.11	-8.88
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C=C1F	REAL250004714400	0	29	0.0	-14.26	253.48	3.65	-10.61
O=C1CCCS(=O)(=O)N1CC1CCCCCC1	REAL250004714401	0	38	0.0	-13.07	275.26	4.10	-8.97
O=C(CCC1CCCC1)CN1C(=O)CCCS1(=O)=O	REAL250004714402	0	40	0.0	-16.54	318.64	4.77	-11.77
O=C1CCCS(=O)(=O)N1CC1=CC=C(C(F)F)C=C1	REAL250004714403	0	32	0.0	-14.88	275.76	4.53	-10.35
O=C1CCCS(=O)(=O)N1CC1=NN=C(C(F)F)S1	REAL250004714404	0	27	0.0	-18.97	262.01	0.61	-18.36
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1Cl	REAL250004714405	0	29	0.0	-16.18	256.80	4.28	-11.90
O=C1CCCS(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004714406	0	28	0.0	-13.50	243.07	1.85	-11.65
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C=C1Cl	REAL250004714407	0	29	0.0	-11.81	255.07	4.10	-7.71
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1F	REAL250004714408	0	33	0.0	-17.00	280.10	2.90	-14.10
CSC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714409	0	33	0.0	-17.85	280.11	4.77	-13.08
CC1=CC=C(CCCN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714410	0	38	0.0	-15.07	312.09	5.78	-9.29
CCC1=NN=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714411	0	30	0.0	-18.90	270.87	1.10	-17.80
O=C1CCCS(=O)(=O)N1CC1=NN=NN1CC1CC1	REAL250004714412	0	34	0.0	-20.63	285.35	1.97	-18.66
CC(C)(C)OC(=O)NCCN1C(=O)CCCS1(=O)=O	REAL250004714413	0	39	0.0	-19.21	314.34	0.31	-18.90
CN(C)C1=CC(CN2C(=O)CCCS2(=O)=O)=CC=N1	REAL250004714414	0	36	0.0	-16.54	294.52	3.39	-13.15
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714415	0	33	0.0	-14.31	271.14	2.89	-11.42
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)S1	REAL250004714416	0	26	0.0	-13.36	253.28	3.26	-10.10
O=C(CC1=CC=CC=C1)CN1C(=O)CCCS1(=O)=O	REAL250004714417	0	34	0.0	-18.06	292.94	4.38	-13.68
O=C1CCCS(=O)(=O)N1CC1=NC(C2CC2)=CS1	REAL250004714418	0	32	0.0	-16.98	283.54	2.79	-14.19
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1C	REAL250004714419	0	35	0.0	-14.94	282.81	4.73	-10.21
O=C1CCCS(=O)(=O)N1CCC1=CC=CC=C1F	REAL250004714420	0	32	0.0	-17.20	274.75	4.36	-12.84
O=C1OC(CN2C(=O)CCCS2(=O)=O)CC12CC2	REAL250004714421	0	33	0.0	-21.85	275.33	3.78	-18.07
CC1=CC=NC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714422	0	31	0.0	-17.35	262.10	2.37	-14.98
O=C1CCCS(=O)(=O)N1CC#CC1=CC=CC=C1	REAL250004714423	0	31	0.0	-19.56	276.15	5.03	-14.53
O=C(CN1C(=O)CCCS1(=O)=O)C1=CSC=N1	REAL250004714424	0	27	0.0	-19.45	256.37	0.69	-18.76
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C(Cl)=C1	REAL250004714425	0	29	0.0	-13.86	266.98	4.09	-9.77
O=C(CN1C(=O)CCCS1(=O)=O)C1CC2CCC1C2	REAL250004714426	0	38	0.0	-18.61	296.87	4.34	-14.27
O=C1CCCS(=O)(=O)N1CC1=C(F)C=CC=C1F	REAL250004714427	0	29	0.0	-16.46	246.42	3.79	-12.67
O=C1CCCS(=O)(=O)N1CC1=C(F)C=CC=C1Cl	REAL250004714428	0	29	0.0	-15.20	254.85	4.06	-11.14
CNC(=O)C1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714429	0	36	0.0	-18.85	298.03	1.88	-16.97
O=C1CCCS(=O)(=O)N1CC1=CC=CC(Cl)=C1F	REAL250004714430	0	29	0.0	-16.17	261.03	4.24	-11.93
O=C1CCCS(=O)(=O)N1CC=CC1=CC=C(Cl)C=C1	REAL250004714431	0	33	0.0	-14.72	296.29	5.37	-9.35
N#CC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714432	0	30	0.0	-18.34	261.19	4.11	-14.23
CC1=NC(C)=C(C(=O)CN2C(=O)CCCS2(=O)=O)O1	REAL250004714433	0	33	0.0	-19.39	286.76	-0.25	-19.64
O=C1CCCS(=O)(=O)N1CCOCC(F)F	REAL250004714434	0	29	0.0	-18.48	252.96	2.13	-16.35
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)C(F)=C1	REAL250004714435	0	29	0.0	-14.23	266.98	4.09	-10.14
O=C1CCCS(=O)(=O)N1CC1CCC2(CCCC2)O1	REAL250004714436	0	40	0.0	-15.62	305.05	4.65	-10.97
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)C=C1F	REAL250004714437	0	29	0.0	-14.11	263.81	4.11	-10.00
O=C1CCCS(=O)(=O)N1CC1=CC(F)=CC(F)=C1	REAL250004714438	0	29	0.0	-12.77	254.42	3.74	-9.03
CCC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714439	0	35	0.0	-16.06	278.83	5.08	-10.98
O=C1CCCS(=O)(=O)N1CC1=CN=C(Cl)C=N1	REAL250004714440	0	27	0.0	-15.60	252.33	0.24	-15.36
O=C1CCCS(=O)(=O)N1CC1=CC(Cl)=CC=C1F	REAL250004714441	0	29	0.0	-14.29	261.63	4.26	-10.03
O=C1CCCS(=O)(=O)N1CC1=NC=C(Cl)S1	REAL250004714442	0	25	0.0	-14.88	249.76	1.34	-13.54
CC1=CC(C#N)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714443	0	33	0.0	-16.77	281.01	4.77	-12.00
O=C1CCCS(=O)(=O)N1CC1=CC(F)=CC=C1Cl	REAL250004714444	0	29	0.0	-15.63	263.22	4.34	-11.29
CC1=CC(F)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714445	0	32	0.0	-16.02	266.66	4.46	-11.56
CCCCCCC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714446	0	39	0.0	-18.95	317.93	4.57	-14.38
N#CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(Cl)=C1	REAL250004714447	0	30	0.0	-13.36	269.43	4.42	-8.94
CCC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714448	0	35	0.0	-14.42	287.29	4.96	-9.46
O=C1CCCS(=O)(=O)N1CCCCC1=CC=CC=C1	REAL250004714449	0	38	0.0	-15.07	312.23	5.89	-9.18
N#CC1=CC(Cl)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714450	0	30	0.0	-16.21	277.92	4.63	-11.58
CC1=CC=C(F)C=C1CN1C(=O)CCCS1(=O)=O	REAL250004714451	0	32	0.0	-17.07	266.60	4.46	-12.61
CC1=NOC(C)=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714452	0	33	0.0	-20.02	281.77	2.24	-17.78
CN1C=C(CN2C(=O)CCCS2(=O)=O)C(C(F)F)=N1	REAL250004714453	0	32	0.0	-20.18	280.71	2.18	-18.00
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCOC1	REAL250004714454	0	35	0.0	-16.39	286.20	1.54	-14.85
CC1=CC(Cl)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714455	0	32	0.0	-15.55	276.99	4.90	-10.65
CC(C)(C)OC(=O)CCCN1C(=O)CCCS1(=O)=O	REAL250004714456	0	40	0.0	-18.43	319.70	4.13	-14.30
O=C1CCCS(=O)(=O)N1CC1=CC2=CC=CN=C2C=C1	REAL250004714457	0	34	0.0	-17.41	285.36	3.91	-13.50
O=C1CCCS(=O)(=O)N1CCSC1CCCCC1	REAL250004714458	0	39	0.0	-14.92	313.99	5.18	-9.74
O=C1CCCS(=O)(=O)N1CC1=NC=NN1CCF	REAL250004714459	0	31	0.0	-17.96	266.13	2.80	-15.16
CC(C)SCCN1C(=O)CCCS1(=O)=O	REAL250004714460	0	32	0.0	-15.06	272.30	3.27	-11.79
COC(=O)CC1(CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714461	0	35	0.0	-18.36	280.02	3.33	-15.03
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)N=N1	REAL250004714462	0	31	0.0	-19.11	267.87	-1.12	-20.23
CC1=NOC(C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714463	0	31	0.0	-14.62	250.79	2.49	-12.13
COC(=O)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714464	0	35	0.0	-19.01	299.12	4.19	-14.82
COC(C)(C)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714465	0	34	0.0	-18.53	277.44	0.90	-17.63
CC(C)(C)N1N=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714466	0	37	0.0	-19.06	288.72	3.63	-15.43
COC(=O)C(C)(C)CCN1C(=O)CCCS1(=O)=O	REAL250004714467	0	37	0.0	-18.71	298.23	3.01	-15.70
CC(C)(C)SCCN1C(=O)CCCS1(=O)=O	REAL250004714468	0	35	0.0	-15.11	288.89	3.74	-11.37
O=C1CCCS(=O)(=O)N1CC1=C(Cl)C=CS1	REAL250004714469	0	26	0.0	-13.40	245.58	3.08	-10.32
O=C1CCCS(=O)(=O)N1CCCCC1CCOCC1	REAL250004714470	0	42	0.0	-15.26	324.15	3.66	-11.60
COCCSCCCN1C(=O)CCCS1(=O)=O	REAL250004714471	0	36	0.0	-15.91	309.20	2.50	-13.41
C=CCN1CCC(N2C(=O)CCCS2(=O)=O)C1=O	REAL250004714472	0	34	0.0	-21.49	273.08	3.41	-18.08
CC(C)N1N=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714473	0	34	0.0	-17.54	280.42	3.52	-14.02
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(Cl)=C1	REAL250004714474	0	32	0.0	-12.89	270.08	4.70	-8.19
O=C(CN1C(=O)CCCS1(=O)=O)C1=NC=CS1	REAL250004714475	0	27	0.0	-18.23	256.72	0.75	-17.48
CC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=C1C#N	REAL250004714476	0	33	0.0	-14.60	284.35	4.42	-10.18
COC(=O)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714477	0	34	0.0	-19.83	296.35	2.30	-17.53
COC(=O)C1=CC=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714478	0	34	0.0	-19.73	282.22	3.15	-16.58
COC(=O)CCC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714479	0	33	0.0	-19.62	287.40	2.26	-17.36
O=C1CCCS(=O)(=O)N1CCOC1CCCC1	REAL250004714480	0	36	0.0	-14.91	284.69	3.88	-11.03
COC(C)(C)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714481	0	34	0.0	-18.53	277.44	0.90	-17.63
CCC1=CC=CC=C1CCN1C(=O)CCCS1(=O)=O	REAL250004714482	0	38	0.0	-14.50	301.53	5.44	-9.06
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004714483	0	28	0.0	-15.61	247.04	1.77	-13.84
CC(C)(C#N)CCCCN1C(=O)CCCS1(=O)=O	REAL250004714484	0	38	0.0	-17.98	306.84	4.17	-13.81
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCC1	REAL250004714485	0	34	0.0	-16.47	276.89	3.30	-13.17
CCOC(=O)CCC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714486	0	36	0.0	-19.44	309.26	3.18	-16.26
O=C(CC1=CC=CC=C1)CN1C(=O)CCCS1(=O)=O	REAL250004714487	0	34	0.0	-18.06	292.94	4.38	-13.68
CCCCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714488	0	40	0.0	-13.95	316.82	5.21	-8.74
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCCCC1	REAL250004714489	0	40	0.0	-18.54	305.93	4.36	-14.18
O=C1CCCS(=O)(=O)N1CCCC1CCOCC1	REAL250004714490	0	39	0.0	-14.96	302.65	2.88	-12.08
COCCOCCN1C(=O)CCCS1(=O)=O	REAL250004714491	0	33	0.0	-17.10	273.57	1.06	-16.04
CC(C)(C)OCCCCN1C(=O)CCCS1(=O)=O	REAL250004714492	0	41	0.0	-15.02	320.65	3.26	-11.76
CC1=NC(C)=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714493	0	31	0.0	-18.64	262.37	-0.28	-18.92
CC(C)(C)C1=CC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714494	0	37	0.0	-18.17	305.95	3.57	-14.60
CCCN1N=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714495	0	34	0.0	-18.39	281.04	3.42	-14.97
O=C1CCCS(=O)(=O)N1CC1=CC=CC(C(F)F)=C1	REAL250004714496	0	32	0.0	-17.62	278.54	4.47	-13.15
O=C1CCCS(=O)(=O)N1CCC1CS(=O)(=O)C1	REAL250004714497	0	32	0.0	-21.25	276.42	-0.72	-21.97
CCCCCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714498	0	43	0.0	-13.93	338.31	5.99	-7.94
CCN1N=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714499	0	31	0.0	-18.62	259.54	2.66	-15.96
O=C1OC(CN2C(=O)CCCS2(=O)=O)CC12CCC2	REAL250004714500	0	36	0.0	-19.75	290.29	4.31	-15.44
O=C(CN1C(=O)CCCS1(=O)=O)C1CCOCC1	REAL250004714501	0	35	0.0	-18.02	286.25	1.51	-16.51
CC(C)SCCN1C(=O)CCCS1(=O)=O	REAL250004714502	0	32	0.0	-15.06	272.30	3.27	-11.79
N#CC1(NC(=O)CN2C(=O)CCCS2(=O)=O)CCC1	REAL250004714503	0	34	0.0	-24.24	293.88	0.47	-23.77
COC(=O)C(C)(C)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714504	0	36	0.0	-26.04	300.66	3.43	-22.61
COC1=NC(C)=CC(C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714505	0	38	0.0	-15.90	297.72	2.81	-13.09
CC1=C(CCN2C(=O)CCCS2(=O)=O)SC=N1	REAL250004714506	0	31	0.0	-16.13	273.16	2.06	-14.07
O=C1CCCS(=O)(=O)N1CC1CCCS(=O)(=O)C1	REAL250004714507	0	35	0.0	-22.19	282.78	-0.29	-22.48
O=C1CCCS(=O)(=O)N1CC[C@@H](O)C1=CC=CC=C1	REAL250004714508	0	36	0.0	-16.12	297.91	1.97	-14.15
O=C(CN1C(=O)CCCS1(=O)=O)C1=CN=CC=N1	REAL250004714509	0	29	0.0	-19.79	260.83	0.01	-19.78
COC1=NC=CC=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714510	0	34	0.0	-23.17	294.66	1.48	-21.69
O=C1CCC(CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714511	0	34	0.0	-16.66	266.78	2.77	-13.89
O=C(COC1=CC=CC=C1)CN1C(=O)CCCS1(=O)=O	REAL250004714512	0	35	0.0	-20.88	301.87	4.28	-16.60
CN1N=NC=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714513	0	30	0.0	-19.65	264.82	0.00	-19.65
CN1N=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714514	0	30	0.0	-19.47	269.13	-0.19	-19.66
CCOC1CC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714515	0	36	0.0	-14.52	287.19	2.66	-11.86
O=C1CCCS(=O)(=O)N1CC1=CC2=CC=CC=C2N=C1	REAL250004714516	0	34	0.0	-17.34	285.54	3.87	-13.47
CC1(C)OCC(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714517	0	34	0.0	-14.88	274.44	1.71	-13.17
CCN1N=NC(C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714518	0	34	0.0	-17.39	269.83	1.51	-15.88
CCN1N=C(C)C(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714519	0	34	0.0	-18.27	279.75	1.10	-17.17
CC1=CC=C(C)C(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714520	0	35	0.0	-16.61	281.61	5.07	-11.54
O=C1CCCS(=O)(=O)N1CC1=NN=C(C2CC2)S1	REAL250004714521	0	31	0.0	-19.17	280.63	1.96	-17.21
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1Cl	REAL250004714522	0	29	0.0	-16.18	256.80	4.28	-11.90
O=C1CCCS(=O)(=O)N1CCC=CC1=CC=CC=C1	REAL250004714523	0	36	0.0	-15.52	300.28	5.61	-9.91
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)C=C1	REAL250004714524	0	29	0.0	-12.44	258.31	4.11	-8.33
COC1=CC=NC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714525	0	31	0.0	-18.46	269.70	-0.55	-19.01
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1[N+](=O)[O-]	REAL250004714526	0	31	0.0	-20.50	264.35	4.37	-16.13
O=C1CCCS(=O)(=O)N1CCC1=CC=C(Cl)C=C1	REAL250004714527	0	32	0.0	-14.40	285.92	4.84	-9.56
O=C1CCCS(=O)(=O)N1CC1CCCCC1(F)F	REAL250004714528	0	35	0.0	-14.93	273.62	3.77	-11.16
COC(=O)C(C)CCN1C(=O)CCCS1(=O)=O	REAL250004714529	0	34	0.0	-18.67	282.10	2.60	-16.07
O=C1CCCS(=O)(=O)N1CCCC1=CON=C1	REAL250004714530	0	31	0.0	-16.99	265.67	2.50	-14.49
CC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714531	0	31	0.0	-17.57	262.23	2.31	-15.26
CC(C)C1=NN=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714532	0	33	0.0	-18.61	291.67	1.69	-16.92
O=C1CCCS(=O)(=O)N1CCC1=CCCCC1	REAL250004714533	0	36	0.0	-14.33	285.12	4.53	-9.80
O=C1CCCS(=O)(=O)N1CCC(F)=C(F)F	REAL250004714534	0	26	0.0	-13.83	240.09	2.14	-11.69
O=C1CCCS(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004714535	0	28	0.0	-18.91	247.01	1.65	-17.26
CC(=O)CCCCCN1C(=O)CCCS1(=O)=O	REAL250004714536	0	36	0.0	-19.61	296.91	3.56	-16.05
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)N=C1	REAL250004714537	0	28	0.0	-14.73	256.17	2.16	-12.57
O=C1CCCS(=O)(=O)N1CC1=CC=CN=C1Cl	REAL250004714538	0	28	0.0	-16.31	245.99	2.21	-14.10
CCC1=NC(C)=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714539	0	34	0.0	-18.36	283.87	0.47	-17.89
CCCC1=NC(C)=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714540	0	37	0.0	-17.79	300.09	1.19	-16.60
CC1(CN2C(=O)CCCS2(=O)=O)CC1(Cl)Cl	REAL250004714541	0	29	0.0	-13.27	256.49	4.08	-9.19
N#CC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714542	0	30	0.0	-16.06	265.16	3.91	-12.15
N#CC1=CC=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714543	0	27	0.0	-14.68	256.72	3.19	-11.49
CC1=CC=CC(Cl)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714544	0	32	0.0	-13.12	259.34	4.65	-8.47
O=C1CCCS(=O)(=O)N1CCSCC1=CC=CC=C1	REAL250004714545	0	36	0.0	-16.09	313.93	5.66	-10.43
O=C1NCCC1CCN1C(=O)CCCS1(=O)=O	REAL250004714546	0	33	0.0	-21.09	269.21	-0.38	-21.47
CCC1=NOC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714547	0	31	0.0	-17.27	264.69	2.44	-14.83
CC1=NSC(C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714548	0	31	0.0	-17.90	251.37	2.42	-15.48
CC(C)(CC(=O)CN1C(=O)CCCS1(=O)=O)C1CC1	REAL250004714549	0	40	0.0	-17.39	308.91	4.62	-12.77
CC(CN1C(=O)CCCS1(=O)=O)C1CCCCC1	REAL250004714550	0	41	0.0	-12.89	299.01	4.86	-8.03
CCC1=CC=C(CN2C(=O)CCCS2(=O)=O)N=C1	REAL250004714551	0	34	0.0	-16.85	283.60	3.11	-13.74
CC1=C(CN2C(=O)CCCS2(=O)=O)SN=N1	REAL250004714552	0	27	0.0	-15.82	242.06	0.71	-15.11
O=C1CCCS(=O)(=O)N1CC1=CC=CC(F)=C1Cl	REAL250004714553	0	29	0.0	-15.15	256.53	4.11	-11.04
CC1=CC(CN2C(=O)CCCS2(=O)=O)=NC=N1	REAL250004714554	0	30	0.0	-17.25	257.29	2.14	-15.11
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1C	REAL250004714555	0	36	0.0	-15.26	293.96	3.57	-11.69
CC1=NC(C(C)C)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714556	0	40	0.0	-17.65	315.31	4.44	-13.21
COC(CC1=CC=CC=C1)CN1C(=O)CCCS1(=O)=O	REAL250004714557	0	39	0.0	-15.01	311.37	4.86	-10.15
O=C1CCCS(=O)(=O)N1CC1CC(F)(F)C1	REAL250004714558	0	29	0.0	-14.18	246.31	2.75	-11.43
CC(=O)C1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714559	0	34	0.0	-17.41	284.34	4.09	-13.32
CC(=O)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714560	0	34	0.0	-20.87	284.82	3.92	-16.95
CCCOC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714561	0	39	0.0	-16.22	317.18	4.56	-11.66
CC(C)(C)CC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714562	0	36	0.0	-17.63	285.15	3.36	-14.27
O=C1CCCS(=O)(=O)N1CC1=CSC(Cl)=N1	REAL250004714563	0	25	0.0	-16.29	248.31	1.06	-15.23
COCCC1=NC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714564	0	34	0.0	-19.43	295.25	-1.12	-20.55
CC(C)C1=NC(CN2C(=O)CCCS2(=O)=O)=CO1	REAL250004714565	0	34	0.0	-18.03	287.30	0.25	-17.78
CC1=C(CN2C(=O)CCCS2(=O)=O)SC=N1	REAL250004714566	0	28	0.0	-15.38	246.60	1.34	-14.04
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)C=C1	REAL250004714567	0	29	0.0	-12.44	258.31	4.11	-8.33
CC(=O)C1=NOC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714568	0	30	0.0	-17.67	267.19	1.60	-16.07
COC(=O)C1=C(CN2C(=O)CCCS2(=O)=O)ON=C1	REAL250004714569	0	31	0.0	-18.27	275.64	1.82	-16.45
COC(=O)CCC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714570	0	33	0.0	-19.62	287.40	2.26	-17.36
CCC(C)(C)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714571	0	36	0.0	-19.00	283.22	2.96	-16.04
COC1=CC=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714572	0	34	0.0	-18.86	298.24	0.40	-18.46
O=C1CCCS(=O)(=O)N1CC[C@H](O)C1=CC=CC=C1	REAL250004714573	0	36	0.0	-16.06	297.78	1.99	-14.07
O=C1CCCS(=O)(=O)N1CCOCC1CCCC1	REAL250004714574	0	39	0.0	-14.53	305.32	4.56	-9.97
O=C1CCCS(=O)(=O)N1CCC1=CC=C(Cl)C=C1	REAL250004714575	0	32	0.0	-14.40	285.92	4.84	-9.56
O=C(CCC1=CC=CC=C1)CN1C(=O)CCCS1(=O)=O	REAL250004714576	0	37	0.0	-16.99	314.35	5.19	-11.80
O=C(CCC1=CC=CC=C1)CN1C(=O)CCCS1(=O)=O	REAL250004714577	0	37	0.0	-16.99	314.35	5.19	-11.80
O=C1C=C(CN2C(=O)CCCS2(=O)=O)N=C(C2CC2)N1	REAL250004714578	0	35	0.0	-19.85	295.97	2.20	-17.65
COC1=NOC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714579	0	29	0.0	-17.77	254.94	-0.88	-18.65
O=C1CCCS(=O)(=O)N1CCC1=CCCCC1	REAL250004714580	0	36	0.0	-14.33	285.12	4.53	-9.80
O=C1CCCS(=O)(=O)N1CC1CCC(F)(F)CC1	REAL250004714581	0	35	0.0	-14.77	275.20	3.78	-10.99
CC1=C(C)SC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714582	0	31	0.0	-17.55	274.85	2.09	-15.46
CC1(C)CCC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714583	0	38	0.0	-12.77	285.72	4.61	-8.16
CC1=CC(CN2C(=O)CCCS2(=O)=O)=CC(Cl)=N1	REAL250004714584	0	31	0.0	-15.48	278.15	2.81	-12.67
CC1=CC(CN2C(=O)CCCS2(=O)=O)=CC(Cl)=N1	REAL250004714585	0	31	0.0	-15.48	278.15	2.81	-12.67
CC1(C)CCC(N2C(=O)CCCS2(=O)=O)C1=O	REAL250004714586	0	34	0.0	-16.34	268.97	2.53	-13.81
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(C)=C1	REAL250004714587	0	35	0.0	-16.56	281.68	5.06	-11.50
CCC(C)(C)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714588	0	36	0.0	-19.00	283.22	2.96	-16.04
O=C1CCCS(=O)(=O)N1CCCC(F)(F)F	REAL250004714589	0	28	0.0	-15.51	248.95	2.47	-13.04
COC(CC(C)C)CN1C(=O)CCCS1(=O)=O	REAL250004714590	0	38	0.0	-14.43	292.08	3.30	-11.13
CCN1N=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714591	0	33	0.0	-19.11	290.94	0.64	-18.47
O=C1CCCS(=O)(=O)N1CCOCC1CCC1	REAL250004714592	0	36	0.0	-14.77	288.19	3.94	-10.83
O=C1CCCS(=O)(=O)N1CCC1CC1(Cl)Cl	REAL250004714593	0	29	0.0	-14.74	274.08	3.91	-10.83
O=C1CCCS(=O)(=O)N1CCC1CC1(Cl)Cl	REAL250004714594	0	29	0.0	-14.74	274.08	3.91	-10.83
N#CCC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714595	0	33	0.0	-18.07	283.84	4.77	-13.30
O=C1CCCS(=O)(=O)N1CC1=NSC2=CC=CC=C21	REAL250004714596	0	31	0.0	-18.53	276.86	3.65	-14.88
COC1=NSC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714597	0	29	0.0	-15.57	264.03	-0.56	-16.13
O=C1CCCS(=O)(=O)N1CC1=NC(C(F)F)=NO1	REAL250004714598	0	27	0.0	-19.68	253.12	-0.65	-20.33
CC1=CC=NC(C(=O)CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714599	0	33	0.0	-19.63	287.54	2.52	-17.11
O=C(CN1C(=O)CCCS1(=O)=O)NC1=CN=CC=N1	REAL250004714600	0	31	0.0	-23.45	273.86	-0.19	-23.64
O=C1CCCS(=O)(=O)N1CCCC1CCOC1	REAL250004714601	0	36	0.0	-15.50	284.66	2.12	-13.38
O=C1CCCS(=O)(=O)N1CC1=NC2=CC=CC=C2S1	REAL250004714602	0	31	0.0	-19.40	279.28	3.05	-16.35
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)C=N1	REAL250004714603	0	28	0.0	-15.39	257.38	2.19	-13.20
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(C)=C1	REAL250004714604	0	35	0.0	-16.56	281.68	5.06	-11.50
CN1N=C(C2CC2)N=C1CN1C(=O)CCCS1(=O)=O	REAL250004714605	0	35	0.0	-19.87	288.67	3.14	-16.73
COC1=NSC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714606	0	29	0.0	-15.57	264.03	-0.56	-16.13
CC(C)(CCN1C(=O)CCCS1(=O)=O)C1CC1	REAL250004714607	0	38	0.0	-13.63	288.21	4.24	-9.39
O=C1CCCS(=O)(=O)N1CCC1CCCCCC1	REAL250004714608	0	41	0.0	-13.69	301.25	4.89	-8.80
CC(C)(C)N1N=NC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714609	0	36	0.0	-21.18	301.88	1.33	-19.85
CN1N=CC=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714610	0	31	0.0	-19.00	269.71	1.35	-17.65
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1C1CC1	REAL250004714611	0	36	0.0	-16.28	287.90	5.79	-10.49
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(Cl)=C1	REAL250004714612	0	32	0.0	-12.89	270.08	4.70	-8.19
COC(=O)C1(C(=O)CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714613	0	34	0.0	-19.87	292.18	2.75	-17.12
O=C1CCCS(=O)(=O)N1CC1COC2=CC=CC=C2O1	REAL250004714614	0	35	0.0	-18.79	288.79	3.78	-15.01
CC1=CC(CN2C(=O)CCCS2(=O)=O)=CS1	REAL250004714615	0	29	0.0	-13.98	257.39	3.31	-10.67
COC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=C1C	REAL250004714616	0	36	0.0	-15.40	293.97	3.59	-11.81
CS(C)(=O)=NC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714617	0	31	0.0	-37.03	275.70	-1.77	-38.80
O=C1CCCS(=O)(=O)N1CC=C(Cl)Cl	REAL250004714618	0	23	0.0	-13.47	231.95	2.20	-11.27
COC(=O)C=C(C)CN1C(=O)CCCS1(=O)=O	REAL250004714619	0	32	0.0	-16.19	268.93	2.51	-13.68
O=C1CCCS(=O)(=O)N1CN1C=C(Cl)C=N1	REAL250004714620	0	26	0.0	-16.55	245.45	1.72	-14.83
O=C1CCCS(=O)(=O)N1CC1=NN2CCCC2=C1	REAL250004714621	0	33	0.0	-22.08	274.22	2.05	-20.03
O=C1CCCS(=O)(=O)N1CCC1=C(F)C=CC=C1F	REAL250004714622	0	32	0.0	-18.28	279.86	4.37	-13.91
O=C1CCCS(=O)(=O)N1CC1=NN2CCCCC2=C1	REAL250004714623	0	36	0.0	-20.36	292.26	2.87	-17.49
CN1C=C(C(=O)CN2C(=O)CCCS2(=O)=O)N=N1	REAL250004714624	0	30	0.0	-21.77	269.78	-0.03	-21.80
COC(CN1C(=O)CCCS1(=O)=O)C1CCOC1	REAL250004714625	0	37	0.0	-15.79	288.80	1.20	-14.59
CCC(CC(F)F)CN1C(=O)CCCS1(=O)=O	REAL250004714626	0	34	0.0	-13.89	260.60	3.62	-10.27
N#CC1=CC=C(CCN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714627	0	33	0.0	-16.53	290.04	4.72	-11.81
CC(C)(C)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714628	0	41	0.0	-14.09	320.55	5.86	-8.23
CC(C)(C)N1C=C(CN2C(=O)CCCS2(=O)=O)N=N1	REAL250004714629	0	37	0.0	-21.28	304.48	1.96	-19.32
O=C1CCCS(=O)(=O)N1CC1=NC2=CC=CC=C2N=C1	REAL250004714630	0	33	0.0	-19.92	281.90	1.86	-18.06
O=C1CCCS(=O)(=O)N1CCC1CCCCO1	REAL250004714631	0	36	0.0	-15.64	283.86	2.44	-13.20
CC(C)(C)SCCN1C(=O)CCCS1(=O)=O	REAL250004714632	0	35	0.0	-15.11	288.89	3.74	-11.37
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(Cl)=N1	REAL250004714633	0	31	0.0	-16.48	267.60	2.82	-13.66
O=C1CCCS(=O)(=O)N1CC=C(Cl)Cl	REAL250004714634	0	23	0.0	-13.47	231.95	2.20	-11.27
CN1CCC(CN2C(=O)CCCS2(=O)=O)C1=O	REAL250004714635	0	33	0.0	-21.17	265.45	1.13	-20.04
COC1=CC=C(C(C)CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714636	0	39	0.0	-15.40	308.46	3.93	-11.47
O=C1CCCS(=O)(=O)N1CCOCC1=CC=CC=C1	REAL250004714637	0	36	0.0	-16.34	299.85	4.87	-11.47
CC1=CC(CN2C(=O)CCCS2(=O)=O)=NC(C)=N1	REAL250004714638	0	33	0.0	-17.75	279.14	2.09	-15.66
CC1CCCCC1CN1C(=O)CCCS1(=O)=O	REAL250004714639	0	38	0.0	-13.05	274.44	3.97	-9.08
CC(C)N1C=CN=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714640	0	37	0.0	-20.27	310.61	3.55	-16.72
CC(C)CC(=O)OCN1C(=O)CCCS1(=O)=O	REAL250004714641	0	34	0.0	-17.70	276.50	3.09	-14.61
CCOC(=O)C=CCN1C(=O)CCCS1(=O)=O	REAL250004714642	0	32	0.0	-18.10	279.21	2.84	-15.26
O=C1CCCS(=O)(=O)N1CC1=CC=C(C2CC2)C=C1	REAL250004714643	0	36	0.0	-13.46	290.87	5.70	-7.76
CS(=O)(=O)N1CC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714644	0	34	0.0	-21.30	292.24	-1.46	-22.76
O=C1CCCS(=O)(=O)N1CCC1SCCS1	REAL250004714645	0	31	0.0	-16.50	274.68	3.62	-12.88
CCCC(C)CCCN1C(=O)CCCS1(=O)=O	REAL250004714646	0	40	0.0	-13.83	309.62	4.79	-9.04
O=C1CCCS(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004714647	0	32	0.0	-18.02	274.13	3.20	-14.82
O=C1CCCS(=O)(=O)N1CC1=NC=CC=C1Cl	REAL250004714648	0	28	0.0	-16.41	249.66	2.34	-14.07
CN1N=C(CN2C(=O)CCCS2(=O)=O)C=C1Cl	REAL250004714649	0	29	0.0	-17.26	266.71	1.60	-15.66
O=C1CCCS(=O)(=O)N1CCC1CCC2=CC=CC=C21	REAL250004714650	0	39	0.0	-15.68	311.44	6.06	-9.62
CCOC(CN1C(=O)CCCS1(=O)=O)C1CC1	REAL250004714651	0	36	0.0	-13.49	284.43	3.94	-9.55
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)C(Cl)=C1	REAL250004714652	0	29	0.0	-13.86	266.98	4.09	-9.77
CC1=NOC(CN2C(=O)CCCS2(=O)=O)=C1[N+](=O)[O-]	REAL250004714653	0	30	0.0	-17.20	267.28	3.33	-13.87
COC1=CC=CC=C1OCCN1C(=O)CCCS1(=O)=O	REAL250004714654	0	37	0.0	-17.33	302.91	3.93	-13.40
CC1=NN=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714655	0	27	0.0	-19.24	249.46	0.34	-18.90
O=C1CCCS(=O)(=O)N1CC#CC1=CC=CC=C1Cl	REAL250004714656	0	31	0.0	-19.39	292.06	5.45	-13.94
O=C1CCCS(=O)(=O)N1CC#CC1=CC=C(Cl)C=C1	REAL250004714657	0	31	0.0	-17.57	292.88	5.55	-12.02
O=C1CCCS(=O)(=O)N1CC#CC1=CC=CC(Cl)=C1	REAL250004714658	0	31	0.0	-17.14	293.39	5.51	-11.63
O=C(CN1C(=O)CCCS1(=O)=O)C1=COC=C1	REAL250004714659	0	28	0.0	-20.92	252.88	1.60	-19.32
O=C1CCCS(=O)(=O)N1CC1=NC=CC=C1Cl	REAL250004714660	0	28	0.0	-16.41	249.66	2.34	-14.07
CC(C)C1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714661	0	38	0.0	-14.30	304.56	5.45	-8.85
CC1(C)CCCCC1CN1C(=O)CCCS1(=O)=O	REAL250004714662	0	41	0.0	-12.81	290.59	4.30	-8.51
O=C1CCCS(=O)(=O)N1CC1=CN=C2C=CC(F)=CN12	REAL250004714663	0	32	0.0	-16.90	276.13	4.07	-12.83
O=C1CCCS(=O)(=O)N1CC1=COC(C2CC2)=N1	REAL250004714664	0	32	0.0	-18.61	276.47	0.46	-18.15
CCC1=NN=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714665	0	30	0.0	-18.90	270.87	1.10	-17.80
O=C1CCCS(=O)(=O)N1CN1N=NC2=CC=CC=C21	REAL250004714666	0	31	0.0	-20.60	269.44	1.97	-18.63
CC(C)(C)CNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714667	0	38	0.0	-20.81	305.41	1.34	-19.47
COC(=O)CCCCN1C(=O)CCCS1(=O)=O	REAL250004714668	0	34	0.0	-17.53	286.28	2.90	-14.63
O=C1CCCS(=O)(=O)N1CC1=NOC(C2CCC2)=N1	REAL250004714669	0	34	0.0	-19.76	288.23	1.10	-18.66
O=C1CCCS(=O)(=O)N1CC1=CC=C(Cl)N=N1	REAL250004714670	0	27	0.0	-18.82	252.54	1.07	-17.75
CC1(C)C(C(=O)CN2C(=O)CCCS2(=O)=O)C1(C)C	REAL250004714671	0	40	0.0	-15.52	312.42	4.44	-11.08
O=C1CCCS(=O)(=O)N1CC1=CC=NC(F)=C1	REAL250004714672	0	28	0.0	-15.67	246.01	1.70	-13.97
COC(=O)C1=CN=C(CN2C(=O)CCCS2(=O)=O)C=N1	REAL250004714673	0	33	0.0	-17.85	291.25	0.42	-17.43
O=C1CCCS(=O)(=O)N1CC1=NN=C(C2CC2)S1	REAL250004714674	0	31	0.0	-19.17	280.63	1.96	-17.21
CC(C)C1=NN=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714675	0	33	0.0	-18.61	291.67	1.69	-16.92
O=C1CCCS(=O)(=O)N1CC1CCC(F)(F)C1	REAL250004714676	0	32	0.0	-14.24	260.26	3.27	-10.97
O=C1CCCS(=O)(=O)N1CCOC1CCOCC1	REAL250004714677	0	37	0.0	-16.07	293.04	2.09	-13.98
O=C1CCCS(=O)(=O)N1COC1CCCCC1	REAL250004714678	0	36	0.0	-14.72	278.92	1.99	-12.73
CC(C)C1=NSC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714679	0	33	0.0	-16.77	292.05	1.99	-14.78
O=C1CCCS(=O)(=O)N1COC1CCOCC1	REAL250004714680	0	34	0.0	-16.08	270.59	-0.42	-16.50
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCCCC1	REAL250004714681	0	40	0.0	-18.54	305.93	4.36	-14.18
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)N=C1Cl	REAL250004714682	0	31	0.0	-17.84	276.27	2.71	-15.13
CC1=CC(C)=C(CN2C(=O)CCCS2(=O)=O)C(C)=N1	REAL250004714683	0	37	0.0	-15.17	280.17	3.48	-11.69
CC1=CC(C)=C(CN2C(=O)CCCS2(=O)=O)C(C)=[NH+]1	REAL250004714683	1	38	1.0	-30.28	285.51	3.81	-26.47
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=CC=C1F	REAL250004714684	0	31	0.0	-22.16	274.13	3.55	-18.61
CC1(C)COC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714685	0	36	0.0	-15.54	282.25	3.19	-12.35
O=C1CCCS(=O)(=O)N1CC1=NC(CC2CC2)=NO1	REAL250004714686	0	34	0.0	-18.64	293.19	1.33	-17.31
CC1=NC=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004714687	0	30	0.0	-17.50	247.53	0.57	-16.93
O=C1CCCS(=O)(=O)N1CC1=CC(Cl)=CC=N1	REAL250004714688	0	28	0.0	-15.70	257.41	2.21	-13.49
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1F	REAL250004714689	0	32	0.0	-14.79	271.11	4.23	-10.56
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1C#N	REAL250004714690	0	33	0.0	-15.58	284.39	4.43	-11.15
O=C1CCCS(=O)(=O)N1CC1=NC(C2CCC2)=NO1	REAL250004714691	0	34	0.0	-18.98	288.07	1.09	-17.89
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=C1CCOC2	REAL250004714692	0	37	0.0	-17.49	292.12	3.80	-13.69
CC1=NN(CCN2C(=O)CCCS2(=O)=O)C(=O)O1	REAL250004714693	0	31	0.0	-22.89	273.12	-1.15	-24.04
O=C1CCCS(=O)(=O)N1CC1=CC2=NC=CN=C2C=C1	REAL250004714694	0	33	0.0	-19.47	280.23	1.97	-17.50
CC1(C)COC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714695	0	36	0.0	-15.54	282.25	3.19	-12.35
CC(C(=O)C(C)(C)C)N1C(=O)CCCS1(=O)=O	REAL250004714696	0	36	0.0	-18.00	277.07	3.96	-14.04
CC1(C)CCC(CN2C(=O)CCCS2(=O)=O)OC1	REAL250004714697	0	39	0.0	-14.26	295.16	3.86	-10.40
CC(C)(C)SCCCN1C(=O)CCCS1(=O)=O	REAL250004714698	0	38	0.0	-15.58	310.39	4.53	-11.05
CCC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1	REAL250004714699	0	35	0.0	-13.51	284.51	5.04	-8.47
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1[N+](=O)[O-]	REAL250004714700	0	34	0.0	-17.44	288.61	4.72	-12.72
O=C1CCCS(=O)(=O)N1CC1=NN=C2C(=O)NC=CN12	REAL250004714701	0	31	0.0	-28.90	273.17	0.88	-28.02
O=C(OCN1C(=O)CCCS1(=O)=O)N1CCCC1	REAL250004714702	0	34	0.0	-22.25	285.87	0.75	-21.50
CC1=NSC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714703	0	28	0.0	-15.99	253.28	1.94	-14.05
CC1(C)CC(CN2C(=O)CCCS2(=O)=O)C(C)(C)O1	REAL250004714704	0	42	0.0	-14.28	306.50	2.86	-11.42
O=C1CCCS(=O)(=O)N1CC1CCC2(CCC2)O1	REAL250004714705	0	37	0.0	-14.85	289.36	3.97	-10.88
O=C1CCCS(=O)(=O)N1CCCOC(F)(F)F	REAL250004714706	0	29	0.0	-14.68	261.34	0.95	-13.73
CS(=O)(=O)CCCCN1C(=O)CCCS1(=O)=O	REAL250004714707	0	34	0.0	-24.17	294.46	-0.35	-24.52
O=C1OCCN1CCN1C(=O)CCCS1(=O)=O	REAL250004714708	0	31	0.0	-24.91	264.06	0.70	-24.21
CC1(C)CCCC(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714709	0	39	0.0	-14.44	294.26	3.85	-10.59
O=C(CN1C(=O)CCCS1(=O)=O)NCC(F)(F)F	REAL250004714710	0	29	0.0	-19.46	267.34	-0.42	-19.88
CC(C)C(=O)N(C)CN1C(=O)CCCS1(=O)=O	REAL250004714711	0	35	0.0	-18.91	272.44	3.10	-15.81
CC(C)COC(=O)N(C)CN1C(=O)CCCS1(=O)=O	REAL250004714712	0	39	0.0	-17.74	312.63	3.58	-14.16
COCCOC(=O)N(C)CN1C(=O)CCCS1(=O)=O	REAL250004714713	0	37	0.0	-19.43	304.65	1.32	-18.11
COC1=NSC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714714	0	29	0.0	-15.24	257.17	0.67	-14.57
O=C1CCCS(=O)(=O)N1CCC1CCCC1(F)F	REAL250004714715	0	35	0.0	-16.48	281.97	3.94	-12.54
N#CC1=CC=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714716	0	27	0.0	-17.13	248.61	2.21	-14.92
O=C1CCCS(=O)(=O)N1CC1=C(Cl)N=CS1	REAL250004714717	0	25	0.0	-15.19	240.68	1.14	-14.05
O=C1CCCS(=O)(=O)N1CC1=CC(C(F)(F)F)=CO1	REAL250004714718	0	29	0.0	-15.94	268.26	2.74	-13.20
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=NC=CC=C12	REAL250004714719	0	34	0.0	-19.70	280.51	4.10	-15.60
O=C1CCCS(=O)(=O)N1CCC(O)C1=CC=CC=C1	REAL250004714720	0	36	0.0	-15.99	297.85	1.99	-14.00
O=C1CCCS(=O)(=O)N1CC1=NC2=C(CCCC2)O1	REAL250004714721	0	35	0.0	-20.95	287.38	0.95	-20.00
O=C1CCCS(=O)(=O)N1CC1=NC=CN1CC(F)F	REAL250004714722	0	32	0.0	-18.63	277.18	3.11	-15.52
O=C1CCCS(=O)(=O)N1CC1CC2CCCC2O1	REAL250004714723	0	37	0.0	-15.37	281.68	3.72	-11.65
O=C1CCCS(=O)(=O)N1CC1CC2(CCC2)CO1	REAL250004714724	0	37	0.0	-14.54	288.33	3.81	-10.73
O=C1CCCS(=O)(=O)N1CC1CC2C(C1)C2(F)F	REAL250004714725	0	33	0.0	-14.35	268.38	4.23	-10.12
CN(C)C(=O)OCN1C(=O)CCCS1(=O)=O	REAL250004714726	0	30	0.0	-21.68	259.39	-0.50	-22.18
CCN(CC)C(=O)OCN1C(=O)CCCS1(=O)=O	REAL250004714727	0	36	0.0	-19.94	296.12	2.46	-17.48
CC(F)(F)CCCN1C(=O)CCCS1(=O)=O	REAL250004714728	0	31	0.0	-17.37	263.44	2.99	-14.38
O=C1CCCS(=O)(=O)N1CC1CCC(C2CC2)O1	REAL250004714729	0	37	0.0	-14.17	293.71	4.36	-9.81
CC1=CC(C#N)=CC(C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714730	0	36	0.0	-13.35	285.71	5.04	-8.31
N#CC1=CC(Cl)=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714731	0	30	0.0	-14.40	282.01	4.44	-9.96
O=C1CCCS(=O)(=O)N1CC1CC12CCOC2	REAL250004714732	0	34	0.0	-14.90	275.21	1.92	-12.98
O=C1CCCS(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004714733	0	36	0.0	-13.97	294.41	5.12	-8.85
O=C1CCCS(=O)(=O)N1CC1CCC2(CCC2)CO1	REAL250004714734	0	40	0.0	-14.84	305.54	4.61	-10.23
O=C1CCCS(=O)(=O)N1CCSC(F)(F)F	REAL250004714735	0	26	0.0	-13.94	252.29	2.34	-11.60
CC1=NC=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714736	0	28	0.0	-15.64	253.10	1.48	-14.16
CC(C)CC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714737	0	41	0.0	-15.72	317.86	6.39	-9.33
O=C1CCCS(=O)(=O)N1CC1=CC=CN=C1[N+](=O)[O-]	REAL250004714738	0	30	0.0	-23.01	260.27	3.61	-19.40
CC1=CC=C(F)C(CN2C(=O)CCCS2(=O)=O)=C1F	REAL250004714739	0	32	0.0	-16.45	266.73	4.44	-12.01
CCSC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714740	0	36	0.0	-17.73	301.56	5.62	-12.11
O=C1CCCS(=O)(=O)N1CCC1=CC=NS1	REAL250004714741	0	28	0.0	-16.20	254.10	2.13	-14.07
N#CC1CCC(CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714742	0	36	0.0	-20.12	280.51	3.69	-16.43
CC(F)(F)CCCN1C(=O)CCCS1(=O)=O	REAL250004714743	0	31	0.0	-17.37	263.44	2.99	-14.38
CC(=O)NCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714744	0	38	0.0	-20.52	312.83	1.22	-19.30
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=NS1	REAL250004714745	0	27	0.0	-17.49	256.17	1.28	-16.21
COC(=O)C1=NOC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714746	0	31	0.0	-18.45	279.10	1.68	-16.77
O=C(CN1C(=O)CCCS1(=O)=O)C1(Cl)CC1	REAL250004714747	0	28	0.0	-17.23	258.29	2.63	-14.60
CN1C=CN=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714748	0	31	0.0	-20.63	269.93	2.08	-18.55
COC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1C	REAL250004714749	0	36	0.0	-17.45	288.29	3.77	-13.68
COCC(CN1C(=O)CCCS1(=O)=O)C(C)C	REAL250004714750	0	38	0.0	-13.48	281.27	2.30	-11.18
CC1=CC(CN2C(=O)CCCS2(=O)=O)=C(C)N=N1	REAL250004714751	0	33	0.0	-20.14	272.86	2.11	-18.03
CCOCCOCCN1C(=O)CCCS1(=O)=O	REAL250004714752	0	36	0.0	-16.57	294.88	1.96	-14.61
COC(=O)C1=CN=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714753	0	34	0.0	-17.45	294.38	2.39	-15.06
CCC1=NC=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714754	0	31	0.0	-18.20	265.57	-0.14	-18.34
O=C1CCCS(=O)(=O)N1CC1CCC2(COC2)O1	REAL250004714755	0	35	0.0	-17.46	280.26	1.46	-16.00
O=C1CCCS(=O)(=O)N1CC1CC2COCC2O1	REAL250004714756	0	35	0.0	-17.44	275.26	1.55	-15.89
O=C1CCCS(=O)(=O)N1CC1CCC(C2CC2)O1	REAL250004714757	0	37	0.0	-14.17	293.71	4.36	-9.81
O=C1CCCS(=O)(=O)N1CC1=CC2=CC=NC=C2C=C1	REAL250004714758	0	34	0.0	-16.37	285.25	4.02	-12.35
CC1=CC(C)=NC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714759	0	34	0.0	-17.64	283.73	2.98	-14.66
N#CC1(CCCCN2C(=O)CCCS2(=O)=O)CCC1	REAL250004714760	0	39	0.0	-18.79	318.14	4.91	-13.88
N#CC1=CC(F)=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714761	0	30	0.0	-14.67	271.69	3.99	-10.68
CC1=CC(Cl)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714762	0	32	0.0	-15.55	276.99	4.90	-10.65
CC(C)C1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714763	0	38	0.0	-15.99	298.58	5.62	-10.37
O=C1CCCS(=O)(=O)N1CCOC1CCOC1	REAL250004714764	0	34	0.0	-15.02	274.76	1.23	-13.79
CC(C)(C)C1=NC(CN2C(=O)CCCS2(=O)=O)=CO1	REAL250004714765	0	37	0.0	-17.84	306.77	0.79	-17.05
CCC1=C(CN2C(=O)CCCS2(=O)=O)C(C)=NO1	REAL250004714766	0	34	0.0	-14.51	272.49	3.29	-11.22
O=C1CCCS(=O)(=O)N1CC1=CC2=CC=CN=C2C=C1	REAL250004714767	0	34	0.0	-17.41	285.36	3.91	-13.50
CC(C)(C)C1=COC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714768	0	37	0.0	-19.48	305.90	0.94	-18.54
O=C1CC2(CCC2)C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714769	0	36	0.0	-19.14	284.76	4.05	-15.09
O=C1CCCS(=O)(=O)N1CC1=NOC2=C1COCC2	REAL250004714770	0	33	0.0	-19.35	270.82	1.20	-18.15
O=C1CCCS(=O)(=O)N1CC1CCC2(CC2)CC1	REAL250004714771	0	39	0.0	-13.15	295.48	4.94	-8.21
CN1N=NC(CN2C(=O)CCCS2(=O)=O)=C1C(F)F	REAL250004714772	0	31	0.0	-22.70	268.96	0.83	-21.87
O=C1CCCS(=O)(=O)N1CC1=CC=NN1C1CCCC1	REAL250004714773	0	39	0.0	-18.66	310.96	4.02	-14.64
O=C1CCCS(=O)(=O)N1CC1=CC=NN1CC(F)F	REAL250004714774	0	32	0.0	-19.45	280.89	2.24	-17.21
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCCO1	REAL250004714775	0	35	0.0	-22.26	285.97	2.81	-19.45
O=C1CCCS(=O)(=O)N1CC1COC2=CC=CC=C21	REAL250004714776	0	34	0.0	-16.13	275.85	3.49	-12.64
O=C1CCCS(=O)(=O)N1CCCOC1CCC1	REAL250004714777	0	36	0.0	-15.51	291.86	2.76	-12.75
O=C1CCCS(=O)(=O)N1CCC1=CC=C(F)C=C1	REAL250004714778	0	32	0.0	-14.88	275.60	4.39	-10.49
O=C1CCCS(=O)(=O)N1CCCCCC1CC1	REAL250004714779	0	38	0.0	-13.98	305.39	5.21	-8.77
CC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=C1Cl	REAL250004714780	0	32	0.0	-13.45	279.83	4.64	-8.81
CC1=NC=C(CN2C(=O)CCCS2(=O)=O)C=N1	REAL250004714781	0	30	0.0	-15.87	256.18	1.49	-14.38
O=C1CCCS(=O)(=O)N1CCC1=CC=C2OCCC2=C1	REAL250004714782	0	37	0.0	-16.76	305.08	4.18	-12.58
CC1=CC(CN2C(=O)CCCS2(=O)=O)=C(C2CC2)N=N1	REAL250004714783	0	37	0.0	-20.03	303.86	3.72	-16.31
O=C1CCCS(=O)(=O)N1CC1=CC=CC=C1CF	REAL250004714784	0	32	0.0	-17.52	266.41	4.56	-12.96
CN1C(CN2C(=O)CCCS2(=O)=O)CCS1(=O)=O	REAL250004714785	0	34	0.0	-22.92	279.89	-1.41	-24.33
O=C1CCCS(=O)(=O)N1CC1CCCC2(CCC2)O1	REAL250004714786	0	40	0.0	-14.36	304.22	4.64	-9.72
O=C1CCCS(=O)(=O)N1CCC1CCCC1(F)F	REAL250004714787	0	35	0.0	-16.48	281.97	3.94	-12.54
C#CCCCCCCN1C(=O)CCCS1(=O)=O	REAL250004714788	0	36	0.0	-15.41	301.10	4.95	-10.46
CC1=CN(C)N=C1CN1C(=O)CCCS1(=O)=O	REAL250004714789	0	32	0.0	-19.39	262.69	1.85	-17.54
CC(C)C1=CN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714790	0	34	0.0	-19.66	288.04	0.56	-19.10
O=C1CCCS(=O)(=O)N1CC1=CON=C1C1CC1	REAL250004714791	0	32	0.0	-17.57	274.88	3.30	-14.27
CCOC(=O)[C@@H]1C[C@H]1CN1C(=O)CCCS1(=O)=O	REAL250004714792	0	35	0.0	-18.66	297.82	3.72	-14.94
O=C1CCCS(=O)(=O)N1CCOC1CCSCC1	REAL250004714793	0	37	0.0	-15.23	301.49	4.17	-11.06
COC1=CC(C)=NC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714794	0	34	0.0	-18.67	291.37	0.05	-18.62
O=C1CCCS(=O)(=O)N1CC1CCC=CCC1	REAL250004714795	0	36	0.0	-13.37	270.09	4.07	-9.30
O=C1CCCS(=O)(=O)N1CC1CC(F)(F)CO1	REAL250004714796	0	30	0.0	-15.77	253.34	2.08	-13.69
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1C	REAL250004714797	0	35	0.0	-14.94	282.81	4.73	-10.21
CCN1N=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714798	0	32	0.0	-18.92	267.78	1.97	-16.95
CCOC(=O)C=CCN1C(=O)CCCS1(=O)=O	REAL250004714799	0	32	0.0	-18.10	279.21	2.84	-15.26
CC(C)C1=NOC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714800	0	34	0.0	-17.15	285.04	3.00	-14.15
CCOC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=N1	REAL250004714801	0	35	0.0	-16.16	293.64	1.16	-15.00
C[C@@H]1C[C@H](CN2C(=O)CCCS2(=O)=O)C[C@H](C)O1	REAL250004714802	0	39	0.0	-14.60	297.50	2.79	-11.81
O=C1CCCS(=O)(=O)N1CCCC1CCCCC1	REAL250004714803	0	41	0.0	-13.77	311.47	5.27	-8.50
O=C1CCCS(=O)(=O)N1CC1=NC2=C(F)C=CC=C2O1	REAL250004714804	0	31	0.0	-24.09	277.01	0.66	-23.43
O=C1CCCS(=O)(=O)N1CC1=CC=C2COCCC2=C1	REAL250004714805	0	37	0.0	-15.55	298.21	3.61	-11.94
O=C1CCCS(=O)(=O)N1CCOCC(F)F	REAL250004714806	0	29	0.0	-18.48	252.96	2.13	-16.35
O=C1CCCS(=O)(=O)N1CC1OCC2CCOC21	REAL250004714807	0	35	0.0	-17.34	273.00	1.36	-15.98
O=C(CN1C(=O)CCCS1(=O)=O)C1=CSC=C1	REAL250004714808	0	28	0.0	-18.61	260.96	2.49	-16.12
O=C1CCCS(=O)(=O)N1C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004714809	0	36	0.0	-15.48	297.72	5.66	-9.82
CC(C)(CCN1C(=O)CCCS1(=O)=O)C(F)(F)F	REAL250004714810	0	34	0.0	-14.76	279.50	3.23	-11.53
O=C1CCCS(=O)(=O)N1CC1=C(C2CCC2)OC=N1	REAL250004714811	0	35	0.0	-17.64	280.69	0.91	-16.73
CC(C)CC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714812	0	41	0.0	-15.72	317.86	6.39	-9.33
CCC1=NOC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714813	0	31	0.0	-17.77	265.37	2.43	-15.34
CC1=CC=C([N+](=O)[O-])C=C1CN1C(=O)CCCS1(=O)=O	REAL250004714814	0	34	0.0	-20.04	288.43	5.08	-14.96
CC1=NC(CN2C(=O)CCCS2(=O)=O)=CC(=O)N1	REAL250004714815	0	31	0.0	-21.48	267.32	0.50	-20.98
N#CC1=CC=C(CN2C(=O)CCCS2(=O)=O)N=C1	REAL250004714816	0	29	0.0	-16.63	261.48	2.10	-14.53
O=C1CCCS(=O)(=O)N1CC#CC1=CC=CS1	REAL250004714817	0	28	0.0	-17.97	266.72	4.08	-13.89
COC(=O)N(C)CN1C(=O)CCCS1(=O)=O	REAL250004714818	0	30	0.0	-18.21	249.16	1.20	-17.01
O=C1CCCS(=O)(=O)N1CC1=CC=CN2C=CN=C12	REAL250004714819	0	32	0.0	-21.08	268.24	4.43	-16.65
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=NC=NN21	REAL250004714820	0	31	0.0	-21.08	263.67	4.20	-16.88
O=C1CCCS(=O)(=O)N1COCC1CCCO1	REAL250004714821	0	34	0.0	-17.30	276.11	-0.28	-17.58
O=C1CCCS(=O)(=O)N1CC1CCC(F)CC1	REAL250004714822	0	35	0.0	-15.10	268.85	3.70	-11.40
O=C1CCCS(=O)(=O)N1CC1=CC=CC(Cl)=N1	REAL250004714823	0	28	0.0	-17.62	257.46	2.13	-15.49
O=C1CCCS(=O)(=O)N1CC1CC2COCCC2O1	REAL250004714824	0	38	0.0	-16.69	294.57	2.18	-14.51
O=C1CCCS(=O)(=O)N1C[C@@H]1C[C@H]2COC[C@H]2O1	REAL250004714825	0	35	0.0	-16.68	274.14	1.35	-15.33
O=C1CCCS(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004714826	0	28	0.0	-18.91	247.01	1.65	-17.26
CC1=CC(Cl)=NC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714827	0	31	0.0	-17.45	279.00	2.80	-14.65
CC(CN1C(=O)CCCS1(=O)=O)CC(F)(F)F	REAL250004714828	0	31	0.0	-14.57	256.59	2.78	-11.79
CC(C)(CCN1C(=O)CCCS1(=O)=O)C(F)(F)F	REAL250004714829	0	34	0.0	-14.76	279.50	3.23	-11.53
CC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1[N+](=O)[O-]	REAL250004714830	0	34	0.0	-21.03	291.29	5.38	-15.65
O=C1CCCS(=O)(=O)N1CCSC1CCCCC1	REAL250004714831	0	39	0.0	-14.92	313.99	5.18	-9.74
CC1(C)CC(CN2C(=O)CCCS2(=O)=O)CCO1	REAL250004714832	0	39	0.0	-14.11	289.58	2.43	-11.68
CC1CC(C)CC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714833	0	41	0.0	-12.79	298.55	4.67	-8.12
O=C1CCCS(=O)(=O)N1CC#CC1CCCCC1	REAL250004714834	0	37	0.0	-16.18	300.57	5.27	-10.91
CC(=O)OCC#CCN1C(=O)CCCS1(=O)=O	REAL250004714835	0	30	0.0	-19.97	273.72	2.95	-17.02
CC1=CC=CC=C1CCN1C(=O)CCCS1(=O)=O	REAL250004714836	0	35	0.0	-14.74	282.59	4.78	-9.96
O=C1CCCS(=O)(=O)N1CC1CCCC1C(F)(F)F	REAL250004714837	0	35	0.0	-11.93	281.86	3.98	-7.95
O=C1CCCS(=O)(=O)N1CC1CCC(F)(F)CO1	REAL250004714838	0	33	0.0	-16.20	271.79	3.04	-13.16
COC(CN1C(=O)CCCS1(=O)=O)C1CCCOC1	REAL250004714839	0	40	0.0	-14.87	304.43	2.09	-12.78
O=C1CCCS(=O)(=O)N1CC1=CC2=NC=NN2C=C1	REAL250004714840	0	31	0.0	-18.51	265.72	4.00	-14.51
O=C1CCCS(=O)(=O)N1CCSC1CCOC1	REAL250004714841	0	34	0.0	-15.81	288.66	2.02	-13.79
O=C1CCCS(=O)(=O)N1CCSC1CCOCC1	REAL250004714842	0	37	0.0	-15.76	305.15	2.77	-12.99
CC1=NC(CN2C(=O)CCCS2(=O)=O)=CS1	REAL250004714843	0	28	0.0	-16.94	253.16	1.26	-15.68
O=C1CCCS(=O)(=O)N1CC1=CC2=NC=CC=C2C=C1	REAL250004714844	0	34	0.0	-19.57	285.22	3.91	-15.66
CC(C)(C)C1=NOC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714845	0	37	0.0	-17.69	304.63	3.57	-14.12
COC(=O)C1=C(CN2C(=O)CCCS2(=O)=O)OC=C1	REAL250004714846	0	32	0.0	-20.24	278.08	2.51	-17.73
O=C1CCCS(=O)(=O)N1CC1=CN2C=CC=C(F)C2=N1	REAL250004714847	0	32	0.0	-25.41	280.85	4.09	-21.32
CC(=O)CCOCCN1C(=O)CCCS1(=O)=O	REAL250004714848	0	34	0.0	-17.27	283.98	2.50	-14.77
CN(C)C1=NC=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714849	0	33	0.0	-16.99	287.43	2.50	-14.49
O=C(OCN1C(=O)CCCS1(=O)=O)N1CCOCC1	REAL250004714850	0	35	0.0	-21.26	291.78	-0.85	-22.11
O=C1CCCS(=O)(=O)N1CC1=NN(CCF)C=C1	REAL250004714851	0	32	0.0	-18.98	278.69	2.25	-16.73
CCC1=NC(CN2C(=O)CCCS2(=O)=O)=CC(=O)N1	REAL250004714852	0	34	0.0	-20.49	283.85	1.60	-18.89
O=C1CCCS(=O)(=O)N1CCC1=CC=CC=C1CO	REAL250004714853	0	36	0.0	-16.21	294.17	1.62	-14.59
N#CC1=C(CN2C(=O)CCCS2(=O)=O)C=CS1	REAL250004714854	0	27	0.0	-15.94	246.21	3.05	-12.89
CCC1=NOC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714855	0	31	0.0	-17.77	265.37	2.43	-15.34
O=C1CCCS(=O)(=O)N1CC1CCCCNC1=O	REAL250004714856	0	36	0.0	-19.13	265.91	0.11	-19.02
COC1=CC(C)=C(CN2C(=O)CCCS2(=O)=O)C=N1	REAL250004714857	0	35	0.0	-18.74	287.81	1.02	-17.72
O=C1CCCS(=O)(=O)N1CCCOCC1=CC=CC=C1	REAL250004714858	0	39	0.0	-17.45	324.76	4.39	-13.06
O=C1CCCS(=O)(=O)N1CC1=CC2=NSN=C2C=C1	REAL250004714859	0	30	0.0	-16.54	268.36	1.86	-14.68
CCCC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714860	0	37	0.0	-17.18	304.41	3.89	-13.29
CC1(C)CCOC1CN1C(=O)CCCS1(=O)=O	REAL250004714861	0	36	0.0	-15.39	274.55	2.81	-12.58
O=C1CCCS(=O)(=O)N1CC1CCC2(CCOC2)O1	REAL250004714862	0	38	0.0	-16.73	295.81	1.88	-14.85
O=C1CCCS(=O)(=O)N1CC1CC2(CCCC2)CO1	REAL250004714863	0	40	0.0	-15.02	302.49	4.23	-10.79
N#CC1(OCCN2C(=O)CCCS2(=O)=O)CCOC1	REAL250004714864	0	35	0.0	-15.69	290.59	1.27	-14.42
CC(CC(F)F)CN1C(=O)CCCS1(=O)=O	REAL250004714865	0	31	0.0	-14.92	252.88	2.67	-12.25
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(F)=C1	REAL250004714866	0	32	0.0	-15.82	268.49	4.26	-11.56
O=C1CCCS(=O)(=O)N1CC1CCCC(C2CC2)O1	REAL250004714867	0	40	0.0	-13.22	294.55	4.38	-8.84
O=C1CCCS(=O)(=O)N1CC1CCCC(F)C1	REAL250004714868	0	35	0.0	-14.60	268.70	3.69	-10.91
CC1(C)OCC(CCN2C(=O)CCCS2(=O)=O)O1	REAL250004714869	0	37	0.0	-16.03	299.61	1.69	-14.34
O=C1CCCS(=O)(=O)N1CC1=CC=CC2=NC=CN21	REAL250004714870	0	32	0.0	-18.06	263.65	3.90	-14.16
O=C1CCCS(=O)(=O)N1CC1=CSC2=CN=CN12	REAL250004714871	0	29	0.0	-16.07	258.27	3.57	-12.50
O=C1CCCS(=O)(=O)N1CC1(CC2=CC=CC=C2)CC1	REAL250004714872	0	39	0.0	-14.21	302.98	6.39	-7.82
N#CC1(OCCN2C(=O)CCCS2(=O)=O)CCC1	REAL250004714873	0	34	0.0	-15.41	284.18	3.22	-12.19
O=C1CCCS(=O)(=O)N1CCC1=CC=C(Cl)N=C1	REAL250004714874	0	31	0.0	-16.17	280.90	2.96	-13.21
O=C1CCCS(=O)(=O)N1CC1=CC=C2CCOCC2=C1	REAL250004714875	0	37	0.0	-15.51	298.18	3.61	-11.90
O=C1CCCS(=O)(=O)N1CC1=NC=CC=C1F	REAL250004714876	0	28	0.0	-18.33	245.02	1.96	-16.37
CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)S1	REAL250004714877	0	31	0.0	-18.23	282.27	3.40	-14.83
CC1=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714878	0	30	0.0	-19.23	269.18	1.76	-17.47
CC1=C(C(=O)CN2C(=O)CCCS2(=O)=O)SN=N1	REAL250004714879	0	29	0.0	-17.53	269.18	0.84	-16.69
CC1=C(C(=O)CN2C(=O)CCCS2(=O)=O)OC=N1	REAL250004714880	0	30	0.0	-19.81	264.76	-1.00	-20.81
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=C(Cl)O1	REAL250004714881	0	28	0.0	-16.61	269.25	2.28	-14.33
CC1=CSC(C(=O)CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714882	0	31	0.0	-18.17	282.07	3.26	-14.91
CC1=NOC=C1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714883	0	30	0.0	-20.77	266.82	1.70	-19.07
O=C1CCC(CN2C(=O)CCCS2(=O)=O)CN1	REAL250004714884	0	33	0.0	-17.60	260.96	-0.38	-17.98
O=C1CCCC(CCN2C(=O)CCCS2(=O)=O)O1	REAL250004714885	0	35	0.0	-20.33	286.45	3.33	-17.00
CCCN1C=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714886	0	35	0.0	-19.64	293.59	2.87	-16.77
N#CC(OCCN1C(=O)CCCS1(=O)=O)C1CC1	REAL250004714887	0	34	0.0	-17.21	291.32	3.79	-13.42
O=C1CCCS(=O)(=O)N1CC1=CC=CC(C2CC2)=C1	REAL250004714888	0	36	0.0	-13.72	290.80	5.70	-8.02
O=C1CCCS(=O)(=O)N1CC1=CC=CC(C2CC2)=C1	REAL250004714889	0	36	0.0	-13.72	290.80	5.70	-8.02
CC(C)(C)C1=NC=C(CN2C(=O)CCCS2(=O)=O)C=N1	REAL250004714890	0	39	0.0	-15.57	316.33	3.46	-12.11
O=C1CCCS(=O)(=O)N1CC1=CN=C(C2CC2)N=C1	REAL250004714891	0	34	0.0	-16.08	286.78	3.16	-12.92
CC1=C(C(=O)CN2C(=O)CCCS2(=O)=O)SC=C1	REAL250004714892	0	31	0.0	-17.94	277.35	3.28	-14.66
COCC1=NOC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714893	0	32	0.0	-19.02	276.87	0.74	-18.28
O=C1CCCS(=O)(=O)N1CCC1=CC=CC(Cl)=C1	REAL250004714894	0	32	0.0	-14.95	285.92	4.84	-10.11
O=C1CCCS(=O)(=O)N1CC1=C(C(F)F)OC=N1	REAL250004714895	0	28	0.0	-19.51	248.15	-0.53	-20.04
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=CN=C1	REAL250004714896	0	30	0.0	-18.71	264.57	1.72	-16.99
O=C(CN1C(=O)CCCS1(=O)=O)C1=CSN=C1	REAL250004714897	0	27	0.0	-18.85	255.51	1.21	-17.64
CC1=CC(C(=O)CN2C(=O)CCCS2(=O)=O)=NN1C	REAL250004714898	0	34	0.0	-22.18	294.45	1.96	-20.22
O=C1CCCS(=O)(=O)N1CC1CCCCCO1	REAL250004714899	0	36	0.0	-14.75	272.85	3.70	-11.05
C=C(Cl)CCCN1C(=O)CCCS1(=O)=O	REAL250004714900	0	29	0.0	-14.78	260.66	3.18	-11.60
O=C1CCCS(=O)(=O)N1CC1CCC(F)(F)CC1	REAL250004714901	0	35	0.0	-14.77	275.20	3.78	-10.99
COC1=CC=C(F)C(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714902	0	33	0.0	-16.81	274.38	3.03	-13.78
COCC1=NN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714903	0	31	0.0	-22.06	274.25	-4.44	-26.50
CC1=NOC(C(C)C)=C1CN1C(=O)CCCS1(=O)=O	REAL250004714904	0	37	0.0	-14.22	290.95	3.83	-10.39
CCC(CN1C(=O)CCCS1(=O)=O)CC(F)(F)F	REAL250004714905	0	34	0.0	-13.47	265.68	3.24	-10.23
CC1=C(CN2C(=O)CCCS2(=O)=O)N(C)N=C1	REAL250004714906	0	32	0.0	-15.34	254.27	1.74	-13.60
C[C@@H]1[C@@H](CN2C(=O)CCCS2(=O)=O)C1(F)F	REAL250004714907	0	29	0.0	-16.30	252.20	2.88	-13.42
CC1(C)CC(CCN2C(=O)CCCS2(=O)=O)C(=O)N1	REAL250004714908	0	39	0.0	-20.36	305.90	0.86	-19.50
O=C1CCCS(=O)(=O)N1CCC1CC2CCC1C2	REAL250004714909	0	39	0.0	-13.80	294.29	4.84	-8.96
O=C1CCCS(=O)(=O)N1CC1=CN(C2CC2)N=N1	REAL250004714910	0	32	0.0	-21.74	274.29	1.54	-20.20
CC1=CC=C(F)C(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714911	0	32	0.0	-15.85	266.34	4.42	-11.43
CC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=C1Cl	REAL250004714912	0	32	0.0	-13.45	279.83	4.64	-8.81
CC1(C)CCCN1C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714913	0	39	0.0	-19.22	307.69	2.73	-16.49
O=C1CCCS(=O)(=O)N1CC=CBr	REAL250004714914	0	23	0.0	-14.06	222.89	1.81	-12.25
CC1=CC(Cl)=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714915	0	32	0.0	-13.97	282.60	4.70	-9.27
CC(C)(C)O[C@H]1C[C@@H](CN2C(=O)CCCS2(=O)=O)C1	REAL250004714916	0	42	0.0	-14.70	323.36	3.68	-11.02
CC(C)(C)[Si](C)(C)OCN1C(=O)CCCS1(=O)=O	REAL250004714917	0	41	0.0	-16.80	327.72	4.05	-12.75
O=C1CCCS(=O)(=O)N1CC1=COC(C(F)(F)F)=N1	REAL250004714918	0	28	0.0	-16.74	264.41	-0.69	-17.43
O=C1CCCS(=O)(=O)N1CC1=COC(C(F)F)=N1	REAL250004714919	0	28	0.0	-18.69	257.92	-0.82	-19.51
O=C1CCCS(=O)(=O)N1CC1=CC=C2CCOCC2=C1	REAL250004714920	0	37	0.0	-15.51	298.18	3.61	-11.90
O=C1CCCS(=O)(=O)N1CC1=CC=C2COCCC2=C1	REAL250004714921	0	37	0.0	-15.55	298.21	3.61	-11.94
CN(C(=O)CN1C(=O)CCCS1(=O)=O)C1CCCC1	REAL250004714922	0	39	0.0	-22.03	305.77	2.96	-19.07
CCN1C=C(C(=O)CN2C(=O)CCCS2(=O)=O)C=N1	REAL250004714923	0	34	0.0	-20.19	296.09	2.24	-17.95
O=C1CCCS(=O)(=O)N1CC1CCC2C(C1)C2(F)F	REAL250004714924	0	36	0.0	-15.76	280.89	4.40	-11.36
O=C1CCCS(=O)(=O)N1CC1CC2(CC2(F)F)C1	REAL250004714925	0	33	0.0	-14.58	276.24	4.08	-10.50
O=C1CCCS(=O)(=O)N1CC=C1CCOCC1	REAL250004714926	0	34	0.0	-15.58	272.33	2.01	-13.57
CC1=NN(C)C(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714927	0	32	0.0	-16.76	262.50	1.73	-15.03
O=C1CCCS(=O)(=O)N1CC1(C2CCCCO2)CC1	REAL250004714928	0	40	0.0	-14.73	294.67	3.86	-10.87
CC1=CC(CN2C(=O)CCCS2(=O)=O)=CC=C1F	REAL250004714929	0	32	0.0	-13.77	271.11	4.22	-9.55
O=C1CCCS(=O)(=O)N1CC1=C2SC=CC2=CC=C1	REAL250004714930	0	32	0.0	-13.81	271.91	4.94	-8.87
CC1=NN(C)C(C(=O)CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714931	0	34	0.0	-19.19	291.64	1.93	-17.26
O=C1CCCS(=O)(=O)N1CC1=C(C(F)(F)F)OC=N1	REAL250004714932	0	28	0.0	-17.71	252.59	-0.35	-18.06
O=C1CCCS(=O)(=O)N1CC1CC2=CC=CC=C2O1	REAL250004714933	0	34	0.0	-16.73	279.70	4.57	-12.16
O=C1CCCS(=O)(=O)N1CC1CC2(CCC2)C1	REAL250004714934	0	36	0.0	-13.18	281.79	4.42	-8.76
O=C1CCCS(=O)(=O)N1CC1=CON=C1C1CCC1	REAL250004714935	0	35	0.0	-17.24	291.32	3.75	-13.49
CC(C)(C)CNC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714936	0	38	0.0	-20.81	305.41	1.34	-19.47
COC1=CC=C(F)C=C1CN1C(=O)CCCS1(=O)=O	REAL250004714937	0	33	0.0	-14.76	272.93	3.91	-10.85
O=C(CN1C(=O)CCCS1(=O)=O)N1CCOCC1	REAL250004714938	0	34	0.0	-22.21	276.86	-0.20	-22.41
CC1=C(Cl)C=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714939	0	32	0.0	-15.50	274.19	4.80	-10.70
CC(F)(F)C1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714940	0	30	0.0	-19.03	273.52	0.01	-19.02
O=C1CCCS(=O)(=O)N1CCC1CCCCC1	REAL250004714941	0	38	0.0	-13.74	289.92	4.50	-9.24
O=C1CCCS(=O)(=O)N1CCC1CCOCC1	REAL250004714942	0	36	0.0	-15.14	281.15	2.11	-13.03
CC1=NC(Cl)=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714943	0	31	0.0	-17.04	272.50	2.99	-14.05
O=C1CCCS(=O)(=O)N1CC1=CSC(Cl)=C1	REAL250004714944	0	26	0.0	-13.19	252.68	3.12	-10.07
COC1=CC=C(C)N=C1CN1C(=O)CCCS1(=O)=O	REAL250004714945	0	35	0.0	-18.58	289.23	2.52	-16.06
CC1=CC(CN2C(=O)CCCS2(=O)=O)=CN=C1Cl	REAL250004714946	0	31	0.0	-15.41	275.07	2.76	-12.65
CC(=O)NC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714947	0	36	0.0	-21.84	295.88	2.91	-18.93
COC1(OC)CC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714948	0	37	0.0	-14.81	294.90	1.49	-13.32
O=C1CCCS(=O)(=O)N1CC1CC(C(F)(F)F)C1	REAL250004714949	0	32	0.0	-14.40	271.45	3.56	-10.84
CS(=O)(=O)CCC(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714950	0	33	0.0	-25.81	295.57	-0.97	-26.78
C=CCC1=CC=CC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714951	0	36	0.0	-16.03	292.59	5.64	-10.39
C=CCC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004714952	0	36	0.0	-14.44	300.10	5.52	-8.92
CCN(CC)C(=O)CN1C(=O)CCCS1(=O)=O	REAL250004714953	0	35	0.0	-19.05	287.09	2.06	-16.99
O=C1CCCS(=O)(=O)N1CCCC1CCCC1	REAL250004714954	0	38	0.0	-13.83	294.98	4.69	-9.14
O=C1CCCS(=O)(=O)N1CC1C=CCCCC1	REAL250004714955	0	36	0.0	-11.60	250.74	4.18	-7.42
CC1(C)CCCC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004714956	0	41	0.0	-12.93	298.03	4.56	-8.37
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=NC=C1	REAL250004714957	0	30	0.0	-21.21	263.85	1.81	-19.40
O=C(CN1C(=O)CCCS1(=O)=O)C1=COC=N1	REAL250004714958	0	27	0.0	-20.24	247.61	-1.77	-22.01
CCC1=CSC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714959	0	31	0.0	-16.57	275.66	2.09	-14.48
CCC(C)C(=O)OCN1C(=O)CCCS1(=O)=O	REAL250004714960	0	34	0.0	-17.93	277.05	3.13	-14.80
COC1=NC=C(CN2C(=O)CCCS2(=O)=O)C=C1C	REAL250004714961	0	35	0.0	-15.81	291.73	0.95	-14.86
O=C1CCCS(=O)(=O)N1CCC1COCCO1	REAL250004714962	0	34	0.0	-16.35	274.71	0.57	-15.78
CC(C)C1=NC=C(CN2C(=O)CCCS2(=O)=O)S1	REAL250004714963	0	34	0.0	-15.18	295.37	2.83	-12.35
COCC1=CC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714964	0	32	0.0	-19.55	278.44	0.73	-18.82
O=C1CCCS(=O)(=O)N1CC1=NOC2=C1CCCCC2	REAL250004714965	0	38	0.0	-17.70	295.68	4.15	-13.55
CC(C)(C)C1=NOC=C1CN1C(=O)CCCS1(=O)=O	REAL250004714966	0	37	0.0	-17.10	295.41	3.30	-13.80
CCC1=CC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004714967	0	31	0.0	-18.47	266.26	2.45	-16.02
CC(C)=C(Br)CN1C(=O)CCCS1(=O)=O	REAL250004714968	0	29	0.0	-12.98	247.43	3.17	-9.81
O=C1CCCS(=O)(=O)N1CC1CC(CO)CO1	REAL250004714969	0	34	0.0	-17.54	272.57	-0.89	-18.43
CCC1CCC(CN2C(=O)CCCS2(=O)=O)CC1	REAL250004714970	0	41	0.0	-12.94	296.13	4.69	-8.25
CCC1=NN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714971	0	30	0.0	-21.06	262.07	-2.74	-23.80
CC1=C(CN2C(=O)CCCS2(=O)=O)N(C)N=C1	REAL250004714972	0	32	0.0	-15.34	254.27	1.74	-13.60
O=C1CCCS(=O)(=O)N1CC1CC2(CC2F)C1	REAL250004714973	0	33	0.0	-14.51	271.88	4.05	-10.46
O=C(CN1C(=O)CCCS1(=O)=O)C1(C(F)(F)F)CC1	REAL250004714974	0	31	0.0	-17.70	274.68	2.84	-14.86
O=C1CCCS(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004714975	0	32	0.0	-18.02	274.13	3.20	-14.82
O=C1CCCS(=O)(=O)N1CC1CCC2(CC2(F)F)C1	REAL250004714976	0	36	0.0	-14.34	290.73	4.90	-9.44
CCOC(=O)OCCN1C(=O)CCCS1(=O)=O	REAL250004714977	0	32	0.0	-18.21	274.00	2.91	-15.30
O=C1CCCS(=O)(=O)N1CC1CCCCC12CCC2	REAL250004714978	0	42	0.0	-13.00	300.58	5.32	-7.68
O=C(CN1C(=O)CCCS1(=O)=O)C1=CC=NC=C1	REAL250004714979	0	30	0.0	-21.21	263.85	1.81	-19.40
O=C(CN1C(=O)CCCS1(=O)=O)C1=NOC=C1	REAL250004714980	0	27	0.0	-20.06	247.24	0.92	-19.14
CN(C)C1=NN=C(CN2C(=O)CCCS2(=O)=O)O1	REAL250004714981	0	32	0.0	-22.67	277.12	-2.68	-25.35
CC(C)N1CC(C)(CN2C(=O)CCCS2(=O)=O)C1=O	REAL250004714982	0	39	0.0	-19.75	306.86	2.68	-17.07
CC1=CN(C)C(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714983	0	32	0.0	-19.30	266.48	2.61	-16.69
O=C1CCCS(=O)(=O)N1CC1=CC=C(F)N=C1	REAL250004714984	0	28	0.0	-15.18	245.71	1.68	-13.50
CC1=NC(CN2C(=O)CCCS2(=O)=O)=C(C)S1	REAL250004714985	0	31	0.0	-16.42	269.20	2.16	-14.26
CC1CCC(CCN2C(=O)CCCS2(=O)=O)CC1	REAL250004714986	0	41	0.0	-13.67	310.73	5.10	-8.57
O=C1CCCS(=O)(=O)N1CCCCCC1OCCO1	REAL250004714987	0	40	0.0	-16.75	321.36	2.55	-14.20
CC(CCN1C(=O)CCCS1(=O)=O)C(F)F	REAL250004714988	0	31	0.0	-15.27	259.65	2.82	-12.45
COCC1=NC=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714989	0	34	0.0	-19.22	291.14	0.45	-18.77
COCCOCCCN1C(=O)CCCS1(=O)=O	REAL250004714990	0	36	0.0	-18.36	298.48	0.60	-17.76
CC(C)C1=NOC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004714991	0	33	0.0	-18.88	282.40	0.24	-18.64
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(C)=N1	REAL250004714992	0	35	0.0	-17.83	287.30	1.11	-16.72
O=C(CN1C(=O)CCCS1(=O)=O)CC(F)(F)F	REAL250004714993	0	27	0.0	-22.03	249.36	1.89	-20.14
CC1CCOC1CCN1C(=O)CCCS1(=O)=O	REAL250004714994	0	36	0.0	-15.88	280.27	2.03	-13.85
CC(C)CCOCCN1C(=O)CCCS1(=O)=O	REAL250004714995	0	38	0.0	-13.99	299.96	3.87	-10.12
CCCC(CCC)CN1C(=O)CCCS1(=O)=O	REAL250004714996	0	40	0.0	-12.78	301.67	4.63	-8.15
CCC(C)CC(C)CN1C(=O)CCCS1(=O)=O	REAL250004714997	0	40	0.0	-12.94	297.36	4.40	-8.54
CC1=CC=C(C(=O)CN2C(=O)CCCS2(=O)=O)O1	REAL250004714998	0	31	0.0	-19.09	274.11	2.48	-16.61
O=C(CN1C(=O)CCCS1(=O)=O)C1CCCO1	REAL250004714999	0	32	0.0	-22.75	268.45	2.02	-20.73
CC(C)OC(=O)OCN1C(=O)CCCS1(=O)=O	REAL250004715000	0	32	0.0	-19.44	270.78	2.29	-17.15
CN1C([N+](=O)[O-])=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004715001	0	31	0.0	-16.98	268.19	3.42	-13.56
N#CCC1=CC=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004715002	0	32	0.0	-23.55	282.51	2.81	-20.74
CC(C)CSCN1C(=O)CCCS1(=O)=O	REAL250004715003	0	32	0.0	-14.27	269.26	3.20	-11.07
CC1=NC2=CC=CC(CN3C(=O)CCCS3(=O)=O)=C2O1	REAL250004715004	0	34	0.0	-19.36	285.15	2.32	-17.04
O=C1CCCS(=O)(=O)N1CC1=NOC(C2CCCC2)=C1	REAL250004715005	0	38	0.0	-18.22	310.32	4.35	-13.87
O=C1CCCS(=O)(=O)N1CCC=CBr	REAL250004715006	0	26	0.0	-13.68	243.61	2.57	-11.11
CC(C)(C)C1CC(CN2C(=O)CCCS2(=O)=O)C1	REAL250004715007	0	41	0.0	-13.19	303.78	4.75	-8.44
CC1(C)CC(CCN2C(=O)CCCS2(=O)=O)CO1	REAL250004715008	0	39	0.0	-15.25	306.32	2.84	-12.41
O=C1CCCS(=O)(=O)N1CC1CC2(C1)CC(F)(F)C2	REAL250004715009	0	36	0.0	-15.01	296.52	4.68	-10.33
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=N1	REAL250004715010	0	32	0.0	-14.47	268.83	0.26	-14.21
COC1=CC=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004715011	0	32	0.0	-18.28	267.51	1.93	-16.35
CC1=CN=C(F)C(CN2C(=O)CCCS2(=O)=O)=C1	REAL250004715012	0	31	0.0	-18.37	261.49	2.48	-15.89
CC1=CC(F)=NC=C1CN1C(=O)CCCS1(=O)=O	REAL250004715013	0	31	0.0	-18.91	261.97	2.50	-16.41
O=C1CCCS(=O)(=O)N1CC1CCC(CO)CO1	REAL250004715014	0	37	0.0	-16.42	285.71	0.04	-16.38
CC1(C)COCC(CN2C(=O)CCCS2(=O)=O)O1	REAL250004715015	0	37	0.0	-15.32	286.73	2.04	-13.28
COC1=CC=C(CN2C(=O)CCCS2(=O)=O)C(F)=C1	REAL250004715016	0	33	0.0	-15.78	276.55	2.89	-12.89
CC1=NC(CN2C(=O)CCCS2(=O)=O)=C(C)O1	REAL250004715017	0	31	0.0	-18.63	262.29	-0.16	-18.79
CCC1=NSC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004715018	0	30	0.0	-16.85	271.65	1.45	-15.40
CC1=NSC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004715019	0	27	0.0	-17.01	250.16	0.84	-16.17
O=C1CCCS(=O)(=O)N1CC1(C2CCCO2)CC1	REAL250004715020	0	37	0.0	-13.86	280.37	3.19	-10.67
CC1=CC=C(CN2C(=O)CCCS2(=O)=O)C=C1[N+](=O)[O-]	REAL250004715021	0	34	0.0	-17.44	288.61	4.72	-12.72
CCCCC(=O)OCN1C(=O)CCCS1(=O)=O	REAL250004715022	0	34	0.0	-18.21	281.25	3.39	-14.82
CCCCCSCCN1C(=O)CCCS1(=O)=O	REAL250004715023	0	38	0.0	-14.78	318.52	4.99	-9.79
O=C1CCCS(=O)(=O)N1CCC1CCCOC1	REAL250004715024	0	36	0.0	-15.04	281.05	2.10	-12.94
CC1CCC(CCN2C(=O)CCCS2(=O)=O)O1	REAL250004715025	0	36	0.0	-16.15	287.01	2.39	-13.76
CN1C=C(CCN2C(=O)CCCS2(=O)=O)N=N1	REAL250004715026	0	31	0.0	-23.46	265.98	0.80	-22.66
CC1(C)CC(CN2C(=O)CCCS2(=O)=O)=NO1	REAL250004715027	0	33	0.0	-17.59	275.50	1.69	-15.90
CN1C=C([N+](=O)[O-])C(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004715028	0	31	0.0	-23.20	273.15	2.11	-21.09
O=C1CCCS(=O)(=O)N1CC1CCC(=C(F)F)CC1	REAL250004715029	0	36	0.0	-13.79	286.64	4.27	-9.52
COC1=NC(C)=CC(CN2C(=O)CCCS2(=O)=O)=N1	REAL250004715030	0	34	0.0	-20.50	289.50	-1.21	-21.71
C=C(Br)CCN1C(=O)CCCS1(=O)=O	REAL250004715031	0	26	0.0	-14.38	243.72	2.48	-11.90
CC1=NC=CN=C1CN1C(=O)CCCS1(=O)=O	REAL250004715032	0	30	0.0	-17.50	247.53	0.57	-16.93
O=C1CCCS(=O)(=O)N1CC1CCC=CCCC1	REAL250004715033	0	39	0.0	-13.12	283.07	4.94	-8.18
CC1=NOC(C)=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715034	0	37	0.0	-11.45	299.79	2.69	-8.76
NC(=O)NC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715035	0	33	0.0	-28.19	284.92	-2.56	-30.75
CC1=NN=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715036	0	33	0.0	-15.52	284.48	-3.17	-18.69
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)C1=CC=CN1	REAL250004715037	0	35	0.0	-15.92	299.47	1.67	-14.25
CNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715038	0	32	0.0	-17.87	271.30	-1.38	-19.25
CCNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715039	0	35	0.0	-17.31	292.78	-0.54	-17.85
C=CCNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715040	0	36	0.0	-17.03	305.59	0.01	-17.02
CC(C)OCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715041	0	38	0.0	-10.80	306.25	2.15	-8.65
CC(C)OC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715042	0	37	0.0	-14.46	309.25	2.74	-11.72
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCCC1	REAL250004715043	0	41	0.0	-8.77	310.00	4.00	-4.77
CC1=CC=CC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715044	0	38	0.0	-11.12	307.09	4.71	-6.41
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004715045	0	35	0.0	-11.29	292.82	3.91	-7.38
CCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715046	0	35	0.0	-10.79	285.46	1.67	-9.12
CCOC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715047	0	34	0.0	-14.39	289.00	2.04	-12.35
COC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715048	0	31	0.0	-14.61	267.14	1.12	-13.49
N#CCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715049	0	32	0.0	-15.81	275.09	2.13	-13.68
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004715050	0	35	0.0	-10.66	299.07	3.94	-6.72
CN(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715051	0	35	0.0	-17.97	289.72	0.55	-17.42
CC1=CC=C(CN2C(=O)C3CCCCN3S2(=O)=O)C=C1	REAL250004715052	0	38	0.0	-9.84	314.02	4.54	-5.30
CCCNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715053	0	38	0.0	-17.30	314.28	0.22	-17.08
CC(C)NC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715054	0	38	0.0	-17.40	313.41	0.27	-17.13
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCCO1	REAL250004715055	0	39	0.0	-10.71	305.33	2.63	-8.08
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)NC1CC1	REAL250004715056	0	36	0.0	-17.32	302.90	0.32	-17.00
CC1=CC=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=C1	REAL250004715057	0	38	0.0	-9.91	314.07	4.54	-5.37
C=C(Cl)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715058	0	29	0.0	-9.81	258.73	2.01	-7.80
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004715059	0	35	0.0	-9.71	299.06	3.94	-5.77
CC(C)(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715060	0	39	0.0	-14.81	313.76	2.78	-12.03
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=NO1	REAL250004715061	0	31	0.0	-12.54	267.34	1.44	-11.10
CC(C)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715062	0	37	0.0	-9.00	293.30	2.89	-6.11
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004715063	0	35	0.0	-10.66	299.07	3.94	-6.72
CC1=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=NO1	REAL250004715064	0	34	0.0	-13.41	289.31	2.02	-11.39
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCO1	REAL250004715065	0	36	0.0	-11.52	287.12	2.01	-9.51
CC1=CC=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=C1	REAL250004715066	0	38	0.0	-9.91	314.07	4.54	-5.37
C#CCNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715067	0	34	0.0	-16.96	298.56	-0.04	-17.00
O=C1C2CCCCN2S(=O)(=O)N1CCC(F)(F)F	REAL250004715068	0	31	0.0	-9.36	272.29	2.00	-7.36
CC1=NOC(CN2C(=O)C3CCCCN3S2(=O)=O)=C1	REAL250004715069	0	34	0.0	-13.42	289.59	2.04	-11.38
CC1=NC(CN2C(=O)C3CCCCN3S2(=O)=O)=NO1	REAL250004715070	0	33	0.0	-14.99	284.23	-0.60	-15.59
O=C1C2CCCCN2S(=O)(=O)N1CC1=NOC=C1	REAL250004715072	0	31	0.0	-13.57	267.36	1.19	-12.38
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCO1	REAL250004715073	0	36	0.0	-11.52	287.12	2.01	-9.51
CC1=CC=CC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715074	0	38	0.0	-11.12	307.09	4.71	-6.41
CC1=NOC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715075	0	33	0.0	-13.46	283.95	-0.50	-13.96
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)N1CCC1	REAL250004715076	0	36	0.0	-18.18	300.25	1.08	-17.10
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004715077	0	34	0.0	-12.41	287.61	2.04	-10.37
O=C1C2CCCCN2S(=O)(=O)N1CC1=CSC=N1	REAL250004715078	0	31	0.0	-11.69	276.99	0.87	-10.82
CC(C)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715079	0	37	0.0	-9.00	293.30	2.89	-6.11
CCN(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715080	0	38	0.0	-18.00	310.88	1.53	-16.47
CCCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715081	0	40	0.0	-9.04	318.73	3.95	-5.09
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCC1	REAL250004715082	0	38	0.0	-8.62	291.64	3.70	-4.92
CCCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715083	0	40	0.0	-9.04	318.73	3.95	-5.09
CCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715084	0	37	0.0	-9.07	297.23	3.17	-5.90
CCCCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715085	0	43	0.0	-9.02	340.23	4.73	-4.29
CCCCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715086	0	43	0.0	-9.02	340.23	4.73	-4.29
CN1C=CN=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715087	0	35	0.0	-14.18	290.24	2.29	-11.89
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004715088	0	34	0.0	-12.41	287.61	2.04	-10.37
CCCCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715089	0	41	0.0	-10.81	328.97	2.98	-7.83
CCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715090	0	35	0.0	-10.79	285.46	1.67	-9.12
CC1=C(C)OC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715091	0	37	0.0	-15.21	310.69	0.01	-15.20
O=C1C2CCCCN2S(=O)(=O)N1CCN1C=CC=N1	REAL250004715092	0	35	0.0	-12.27	295.14	1.85	-10.42
N#CCNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715093	0	33	0.0	-17.82	292.13	-0.81	-18.63
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004715094	0	35	0.0	-9.71	299.06	3.94	-5.77
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004715095	0	35	0.0	-11.29	292.82	3.91	-7.38
O=C1C2CCCCN2S(=O)(=O)N1C1C=CCCC1	REAL250004715096	0	36	0.0	-9.25	283.16	3.23	-6.02
CN1N=NN=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715097	0	33	0.0	-16.04	277.64	0.00	-16.04
CCC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715098	0	33	0.0	-15.68	276.70	1.79	-13.89
O=C1C2CCCCN2S(=O)(=O)N1CCN1C=NC=N1	REAL250004715099	0	34	0.0	-13.58	289.89	3.29	-10.29
C[Si](C)(C)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715100	0	37	0.0	-9.36	298.05	5.36	-4.00
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCCC1	REAL250004715101	0	41	0.0	-8.77	310.00	4.00	-4.77
CC1=NON=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715102	0	33	0.0	-13.94	279.47	0.51	-13.43
O=C1C2CCCCN2S(=O)(=O)N1CCOCCO	REAL250004715103	0	36	0.0	-13.46	297.35	-1.66	-15.12
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=NO1	REAL250004715104	0	31	0.0	-12.54	267.34	1.44	-11.10
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)C1CC1	REAL250004715105	0	34	0.0	-14.46	287.39	2.60	-11.86
CC(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715106	0	36	0.0	-15.18	297.60	2.41	-12.77
O=C1C2CCCCN2S(=O)(=O)N1CC1CCOCC1	REAL250004715107	0	39	0.0	-9.88	301.89	1.58	-8.30
COC(=O)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715108	0	37	0.0	-15.10	309.70	2.42	-12.68
CSCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715109	0	35	0.0	-11.11	298.97	2.85	-8.26
COCCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715110	0	41	0.0	-10.83	330.91	2.24	-8.59
CC1=CN=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715111	0	34	0.0	-14.51	290.07	-0.57	-15.08
CN1N=CN=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715112	0	34	0.0	-14.34	283.28	2.07	-12.27
CC1(CN2C(=O)C3CCCCN3S2(=O)=O)COC1	REAL250004715113	0	36	0.0	-9.76	285.06	0.67	-9.09
CCSCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715114	0	35	0.0	-9.28	298.94	2.94	-6.34
O=C1C2CCCCN2S(=O)(=O)N1CC1CCOC1	REAL250004715115	0	36	0.0	-10.84	284.45	0.91	-9.93
CC(C)OCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715116	0	41	0.0	-10.93	330.04	2.39	-8.54
C=CCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715117	0	35	0.0	-9.33	288.55	2.95	-6.38
CCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715118	0	37	0.0	-9.07	297.23	3.17	-5.90
CON(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715119	0	36	0.0	-15.36	302.99	0.44	-14.92
O=C1C2CCCCN2S(=O)(=O)N1CC1CCOCC1	REAL250004715120	0	39	0.0	-9.88	301.89	1.58	-8.30
COC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715121	0	31	0.0	-14.61	267.14	1.12	-13.49
CCC1=CN=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715122	0	37	0.0	-13.56	311.27	0.22	-13.34
CCOC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715124	0	34	0.0	-14.39	289.00	2.04	-12.35
O=C1C2CCCCN2S(=O)(=O)N1CC1CCC1	REAL250004715125	0	35	0.0	-8.87	280.27	2.95	-5.92
CCOCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715126	0	38	0.0	-11.04	309.76	1.65	-9.39
O=C1C2CCCCN2S(=O)(=O)N1CCC1CCCC1	REAL250004715127	0	41	0.0	-8.88	318.98	4.24	-4.64
COCCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715128	0	39	0.0	-12.72	319.60	0.72	-12.00
CC(C)(C#N)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715129	0	41	0.0	-12.27	330.25	3.69	-8.58
O=C1C2CCCCN2S(=O)(=O)N1CC1(CO)COC1	REAL250004715130	0	37	0.0	-11.60	292.40	-1.02	-12.62
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCOC1	REAL250004715131	0	39	0.0	-10.72	301.17	1.64	-9.08
O=C1C2CCCCN2S(=O)(=O)N1CCCF	REAL250004715132	0	31	0.0	-10.98	260.83	1.75	-9.23
CC1=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=NN1C	REAL250004715133	0	38	0.0	-15.05	315.01	2.03	-13.02
COCCC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715134	0	37	0.0	-15.44	310.37	0.87	-14.57
CSCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715136	0	35	0.0	-11.11	298.97	2.85	-8.26
N#CC1(CN2C(=O)C3CCCCN3S2(=O)=O)CC1	REAL250004715138	0	33	0.0	-14.64	281.54	2.58	-12.06
CN1N=CC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715139	0	35	0.0	-11.92	286.78	1.61	-10.31
COCC#CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715140	0	34	0.0	-13.80	293.99	1.39	-12.41
COCCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715141	0	39	0.0	-12.72	319.60	0.72	-12.00
O=C1C2CCCCN2S(=O)(=O)N1CC1=NC=CS1	REAL250004715142	0	31	0.0	-11.39	277.17	1.01	-10.38
CCCCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715143	0	43	0.0	-9.02	340.23	4.73	-4.29
COC(=O)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715144	0	37	0.0	-15.10	309.70	2.42	-12.68
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004715145	0	35	0.0	-9.71	299.06	3.94	-5.77
CC1=CC=CN=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715146	0	37	0.0	-12.04	300.59	2.65	-9.39
O=C1C2CCCCN2S(=O)(=O)N1COC1=CC=CC=C1	REAL250004715147	0	36	0.0	-10.68	288.64	2.19	-8.49
CC(C)(C)OCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715148	0	41	0.0	-10.65	320.28	2.53	-8.12
C=C(CC)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715149	0	35	0.0	-8.65	285.43	2.81	-5.84
CC1=CC=NC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715150	0	36	0.0	-14.47	304.31	1.74	-12.73
CN1C=C(CN2C(=O)C3CCCCN3S2(=O)=O)N=N1	REAL250004715151	0	34	0.0	-17.20	289.19	0.37	-16.83
C=CCCC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715152	0	37	0.0	-15.47	311.01	3.12	-12.35
C=CCCC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715153	0	37	0.0	-15.47	311.01	3.12	-12.35
CC#CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715154	0	33	0.0	-10.33	281.84	3.09	-7.24
CC(C)(O)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715155	0	38	0.0	-9.72	302.63	-0.37	-10.09
O=C1C2CCCCN2S(=O)(=O)N1CC1CCOC1	REAL250004715156	0	36	0.0	-10.84	284.45	0.91	-9.93
O=C1C2CCCCN2S(=O)(=O)N1CCOCC1CC1	REAL250004715158	0	39	0.0	-10.92	317.13	3.25	-7.67
O=C1C2CCCCN2S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004715159	0	34	0.0	-10.65	293.86	2.15	-8.50
COC(C)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715160	0	35	0.0	-10.45	284.39	1.15	-9.30
CC(C)(O)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715161	0	38	0.0	-9.72	302.63	-0.37	-10.09
CCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715162	0	37	0.0	-9.07	297.23	3.17	-5.90
CC1=CC=NC(CN2C(=O)C3CCCCN3S2(=O)=O)=C1	REAL250004715163	0	37	0.0	-12.35	309.11	2.70	-9.65
N#CCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715164	0	32	0.0	-15.81	275.09	2.13	-13.68
O=C1C2CCCCN2S(=O)(=O)N1CCC1CCCO1	REAL250004715165	0	39	0.0	-10.38	310.73	1.97	-8.41
CC(C)(C)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715166	0	43	0.0	-8.85	330.97	4.08	-4.77
COC(C)(C)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715167	0	41	0.0	-9.99	317.53	1.68	-8.31
O=C1C2CCCCN2S(=O)(=O)N1CCOCC(F)F	REAL250004715168	0	35	0.0	-15.02	298.47	1.98	-13.04
COCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715169	0	35	0.0	-11.07	287.91	0.68	-10.39
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCC1	REAL250004715170	0	38	0.0	-8.62	291.64	3.70	-4.92
CC(C)(C)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715171	0	40	0.0	-8.70	309.39	3.28	-5.42
O=C1C2CCCCN2S(=O)(=O)N1CCC1CC1	REAL250004715172	0	35	0.0	-9.11	285.58	3.19	-5.92
CN1N=CC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715173	0	35	0.0	-11.92	286.78	1.61	-10.31
CC(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715174	0	36	0.0	-15.18	297.60	2.41	-12.77
O=C1C2CCCCN2S(=O)(=O)N1CCC1OCCO1	REAL250004715175	0	37	0.0	-11.77	301.51	0.52	-11.25
C=C(C)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715176	0	35	0.0	-8.94	288.66	2.84	-6.10
CC(C)SCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715177	0	38	0.0	-9.18	317.21	3.58	-5.60
CC(C)(C)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715178	0	43	0.0	-8.85	330.97	4.08	-4.77
O=C1NCC(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715179	0	34	0.0	-20.95	283.17	-1.52	-22.47
CC(C#N)OCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715180	0	36	0.0	-15.58	305.05	2.11	-13.47
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)C(F)F	REAL250004715181	0	30	0.0	-15.96	268.46	1.23	-14.73
CC1=NOC(C)=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715182	0	37	0.0	-11.45	299.79	2.69	-8.76
CN1C=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715183	0	35	0.0	-14.90	295.53	1.57	-13.33
C=CCCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715184	0	41	0.0	-9.27	331.54	4.51	-4.76
O=C(CC1CC1)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715185	0	37	0.0	-15.04	307.56	3.33	-11.71
CC(C)CC(C)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715186	0	43	0.0	-8.51	325.30	4.06	-4.45
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)C1CCC1	REAL250004715187	0	37	0.0	-14.33	303.43	3.09	-11.24
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004715188	0	34	0.0	-11.47	294.04	2.11	-9.36
CCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715189	0	35	0.0	-10.79	285.46	1.67	-9.12
CC1CCC(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715190	0	39	0.0	-11.57	308.47	2.67	-8.90
COCC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715191	0	34	0.0	-18.90	289.42	1.16	-17.74
CC1=NOC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715192	0	33	0.0	-13.46	283.95	-0.50	-13.96
COCCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715193	0	39	0.0	-12.72	319.60	0.72	-12.00
CC1=NC(C)=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715194	0	37	0.0	-13.93	307.81	0.01	-13.92
CC1=NN=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715195	0	33	0.0	-15.52	284.48	-3.17	-18.69
CC1(C(=O)CN2C(=O)C3CCCCN3S2(=O)=O)CC1	REAL250004715196	0	37	0.0	-14.05	304.94	2.96	-11.09
CCN1N=CN=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715197	0	37	0.0	-13.28	303.49	2.98	-10.30
CN1N=NC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715198	0	33	0.0	-15.61	284.26	-0.35	-15.96
CC(C)(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715199	0	39	0.0	-14.81	313.76	2.78	-12.03
COCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715200	0	38	0.0	-10.11	309.41	1.46	-8.65
CC(C)(C#N)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715201	0	38	0.0	-13.62	308.75	2.89	-10.73
O=C1C2CCCCN2S(=O)(=O)N1CCCCF	REAL250004715202	0	34	0.0	-9.91	282.33	2.53	-7.38
CC(C)SCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715203	0	38	0.0	-9.18	317.21	3.58	-5.60
O=C1C2CCCCN2S(=O)(=O)N1CC1=CN=NS1	REAL250004715204	0	30	0.0	-11.46	271.30	0.54	-10.92
O=C1C2CCCCN2S(=O)(=O)N1CC1=CSN=N1	REAL250004715205	0	30	0.0	-14.01	271.02	0.25	-13.76
C=C(C)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715206	0	35	0.0	-8.94	288.66	2.84	-6.10
O=C1C2CCCCN2S(=O)(=O)N1CCCCCF	REAL250004715207	0	37	0.0	-10.79	303.83	3.31	-7.48
CCOC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715208	0	34	0.0	-14.39	289.00	2.04	-12.35
O=C1C2CCCCN2S(=O)(=O)N1CC1=NSN=C1	REAL250004715209	0	30	0.0	-11.54	270.10	-0.18	-11.72
O=C1C2CCCCN2S(=O)(=O)N1CCC1=CON=C1	REAL250004715210	0	34	0.0	-11.79	289.13	2.03	-9.76
CC(O)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715211	0	35	0.0	-11.12	286.08	-0.90	-12.02
CCCNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715212	0	38	0.0	-17.30	314.28	0.22	-17.08
O=C1C2CCCCN2S(=O)(=O)N1CC1=CSC=C1	REAL250004715213	0	32	0.0	-9.28	282.64	2.81	-6.47
O=C1C2CCCCN2S(=O)(=O)N1CCCC1=CON=C1	REAL250004715214	0	37	0.0	-13.49	310.63	2.81	-10.68
CC1=CC=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715215	0	37	0.0	-12.53	308.95	2.66	-9.87
O=C1C2CCCCN2S(=O)(=O)N1CCC1=CCCCC1	REAL250004715216	0	42	0.0	-8.89	329.89	4.86	-4.03
C=CCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715217	0	38	0.0	-9.18	310.05	3.73	-5.45
O=C1C2CCCCN2S(=O)(=O)N1CCC(F)=C(F)F	REAL250004715218	0	32	0.0	-9.04	285.00	2.46	-6.58
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004715219	0	34	0.0	-14.58	294.05	1.98	-12.60
CSCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715220	0	29	0.0	-9.58	252.43	1.19	-8.39
CC1=NON=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715221	0	33	0.0	-13.94	279.47	0.51	-13.43
CC1=NC(CN2C(=O)C3CCCCN3S2(=O)=O)=CO1	REAL250004715222	0	34	0.0	-13.43	289.78	-0.78	-14.21
CC1=NOC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715223	0	34	0.0	-12.05	282.54	1.84	-10.21
CCC1=NOC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715224	0	37	0.0	-12.16	309.60	2.83	-9.33
C=CCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715225	0	36	0.0	-11.05	298.36	2.24	-8.81
O=C1CCC(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715226	0	35	0.0	-18.48	290.21	2.56	-15.92
CC1=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=NC=N1	REAL250004715227	0	36	0.0	-12.74	304.13	2.46	-10.28
CN1N=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715228	0	34	0.0	-13.45	289.25	0.08	-13.37
O=C1C2CCCCN2S(=O)(=O)N1CC1=CSN=N1	REAL250004715229	0	30	0.0	-14.01	271.02	0.25	-13.76
O=C1C2CCCCN2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004715230	0	35	0.0	-10.78	293.57	3.10	-7.68
COC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715231	0	31	0.0	-14.61	267.14	1.12	-13.49
CC(C)=CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715232	0	35	0.0	-9.52	284.79	2.84	-6.68
C#CCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715233	0	33	0.0	-11.22	281.52	2.91	-8.31
O=C1C2CCCCN2S(=O)(=O)N1CCOC1CCC1	REAL250004715234	0	39	0.0	-10.61	312.66	3.05	-7.56
CCCC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715235	0	36	0.0	-15.53	298.19	2.56	-12.97
CN1N=NC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715236	0	34	0.0	-13.72	281.12	0.40	-13.32
CN(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715237	0	35	0.0	-17.97	289.72	0.55	-17.42
O=C1C2CCCCN2S(=O)(=O)N1CC1=NOC=C1	REAL250004715238	0	31	0.0	-13.57	267.36	1.19	-12.38
CC1=NOC(CN2C(=O)C3CCCCN3S2(=O)=O)=C1	REAL250004715239	0	34	0.0	-13.42	289.59	2.04	-11.38
CN1N=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715240	0	34	0.0	-13.45	289.25	0.08	-13.37
CC(C)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715241	0	40	0.0	-8.99	314.80	3.68	-5.31
O=C1C2CCCCN2S(=O)(=O)N1CCC1=CCCCC1	REAL250004715242	0	42	0.0	-8.89	329.89	4.86	-4.03
O=C1C2CCCCN2S(=O)(=O)N1CCC1(O)CCC1	REAL250004715243	0	39	0.0	-10.51	310.27	0.48	-10.03
CCC(CN1C(=O)C2CCCCN2S1(=O)=O)OC	REAL250004715244	0	38	0.0	-9.99	303.74	1.92	-8.07
O=C1C2CCCCN2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004715245	0	36	0.0	-10.27	291.56	-0.48	-10.75
O=C1C2CCCCN2S(=O)(=O)N1CC1=CCCC1	REAL250004715246	0	36	0.0	-9.12	290.24	3.51	-5.61
O=C1C2CCCCN2S(=O)(=O)N1CC1=NSN=C1	REAL250004715247	0	30	0.0	-11.54	270.10	-0.18	-11.72
O=C1C2CCCCN2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004715248	0	29	0.0	-8.75	276.09	2.50	-6.25
O=C1C2CCCCN2S(=O)(=O)N1CC1=CN=NS1	REAL250004715249	0	30	0.0	-11.46	271.30	0.54	-10.92
CC(C)(O)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715250	0	38	0.0	-9.72	302.63	-0.37	-10.09
O=C1C2CCCCN2S(=O)(=O)N1CC1CCC1	REAL250004715251	0	35	0.0	-8.87	280.27	2.95	-5.92
O=C1C2CCCCN2S(=O)(=O)N1CCOCCO	REAL250004715252	0	36	0.0	-13.46	297.35	-1.66	-15.12
C=C(Cl)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715253	0	29	0.0	-9.81	258.73	2.01	-7.80
O=C1C2CCCCN2S(=O)(=O)N1CC1=CN=CS1	REAL250004715254	0	31	0.0	-10.71	277.41	1.10	-9.61
CCC(CC)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715255	0	40	0.0	-8.55	304.72	3.37	-5.18
CCC(C)(C)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715256	0	43	0.0	-8.78	323.69	3.78	-5.00
O=C1C2CCCCN2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004715257	0	29	0.0	-8.75	276.09	2.50	-6.25
CC(=O)OCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715258	0	34	0.0	-13.98	287.42	2.17	-11.81
CC(C)C(O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715259	0	38	0.0	-10.18	300.38	0.17	-10.01
O=C1C2CCCCN2S(=O)(=O)N1CC1COCOC1	REAL250004715260	0	37	0.0	-11.98	292.46	0.18	-11.80
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=NS1	REAL250004715261	0	31	0.0	-11.37	277.46	1.68	-9.69
O=C1C2CCCCN2S(=O)(=O)N1CCCC1CCC1	REAL250004715262	0	41	0.0	-8.94	323.89	4.48	-4.46
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=NS1	REAL250004715263	0	31	0.0	-11.37	277.46	1.68	-9.69
CC(O)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715264	0	35	0.0	-11.12	286.08	-0.90	-12.02
N#CCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715265	0	32	0.0	-15.81	275.09	2.13	-13.68
CC1(C)CC(CN2C(=O)C3CCCCN3S2(=O)=O)C1	REAL250004715266	0	41	0.0	-8.76	320.56	4.03	-4.73
C#CCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715267	0	34	0.0	-13.09	291.24	2.20	-10.89
O=C1C2CCCCN2S(=O)(=O)N1CC1CC=CC1	REAL250004715268	0	36	0.0	-9.03	284.49	3.59	-5.44
CC(C)=CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715269	0	38	0.0	-9.05	306.03	3.59	-5.46
O=C1C2CCCCN2S(=O)(=O)N1CCC1CCC1	REAL250004715270	0	38	0.0	-8.89	302.39	3.70	-5.19
CC1(CN2C(=O)C3CCCCN3S2(=O)=O)COC1	REAL250004715271	0	36	0.0	-9.76	285.06	0.67	-9.09
CC1=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=NO1	REAL250004715272	0	34	0.0	-13.41	289.31	2.02	-11.39
CC1=NC=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715273	0	34	0.0	-13.59	290.07	-0.55	-14.14
O=C1C2CCCCN2S(=O)(=O)N1CC1CC2CC2C1	REAL250004715274	0	39	0.0	-8.74	303.05	4.41	-4.33
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)C1=COC=C1	REAL250004715276	0	34	0.0	-19.78	296.64	1.99	-17.79
CC1=CN=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715277	0	34	0.0	-14.51	290.07	-0.57	-15.08
O=C1C2CCCCN2S(=O)(=O)N1CC1=NN=CS1	REAL250004715278	0	30	0.0	-13.77	271.60	-0.04	-13.81
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=NC(F)=C1	REAL250004715279	0	34	0.0	-11.91	293.69	2.05	-9.86
CCCOCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715280	0	35	0.0	-9.66	280.75	0.54	-9.12
CC(C)SCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715281	0	35	0.0	-9.37	291.03	2.68	-6.69
CC1OCCC1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715282	0	39	0.0	-9.44	304.26	1.61	-7.83
CC1=NC=CN=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715283	0	36	0.0	-12.75	291.03	0.65	-12.10
COC1CC(CN2C(=O)C3CCCCN3S2(=O)=O)C1	REAL250004715284	0	39	0.0	-10.84	314.23	1.91	-8.93
CC(CN1C(=O)C2CCCCN2S1(=O)=O)C(C)(C)C	REAL250004715285	0	43	0.0	-8.29	317.46	3.50	-4.79
O=C1C2CCCCN2S(=O)(=O)N1CCCC1CC1	REAL250004715286	0	38	0.0	-9.19	307.34	3.96	-5.23
CC1=NOC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715287	0	34	0.0	-12.05	282.54	1.84	-10.21
CC(C)C(O)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715288	0	41	0.0	-9.32	321.24	0.65	-8.67
O=C1C2CCCCN2S(=O)(=O)N1CCN1C=NN=N1	REAL250004715290	0	33	0.0	-16.78	283.58	1.04	-15.74
CN(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715291	0	35	0.0	-17.97	289.72	0.55	-17.42
O=C1C2CCCCN2S(=O)(=O)N1CC1=NOCC1	REAL250004715292	0	33	0.0	-16.02	277.30	0.69	-15.33
N#CC1=CC=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715293	0	33	0.0	-13.29	294.65	2.55	-10.74
CC1=CON=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715294	0	34	0.0	-13.03	283.20	1.83	-11.20
CN(C)C(=O)OCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715295	0	36	0.0	-15.00	295.37	0.65	-14.35
O=C(OCN1C(=O)C2CCCCN2S1(=O)=O)C1CC1	REAL250004715296	0	35	0.0	-13.41	291.16	2.73	-10.68
CC(F)(F)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715297	0	37	0.0	-12.84	308.35	3.30	-9.54
O=C1C2CCCCN2S(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004715298	0	42	0.0	-8.95	339.34	5.43	-3.52
O=C1C2CCCCN2S(=O)(=O)N1CCOC1CC1	REAL250004715300	0	36	0.0	-11.26	295.86	2.44	-8.82
CC(F)(F)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715301	0	37	0.0	-12.84	308.35	3.30	-9.54
CC(F)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715302	0	34	0.0	-9.94	281.59	2.45	-7.49
CCC1=NC=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715303	0	37	0.0	-13.17	311.55	0.20	-12.97
O=C1C2CCCCN2S(=O)(=O)N1CC1=CSC=N1	REAL250004715304	0	31	0.0	-11.69	276.99	0.87	-10.82
O=C1C2CCCCN2S(=O)(=O)N1CC1=CSC=C1	REAL250004715305	0	32	0.0	-9.28	282.64	2.81	-6.47
O=C1C2CCCCN2S(=O)(=O)N1C(F)CO	REAL250004715306	0	29	0.0	-12.67	242.66	-1.68	-14.35
C=C(C)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715307	0	38	0.0	-9.42	310.16	3.62	-5.80
CC1=CON=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715308	0	34	0.0	-13.03	283.20	1.83	-11.20
CC1=NC=C(CN2C(=O)C3CCCCN3S2(=O)=O)C=N1	REAL250004715309	0	36	0.0	-12.07	304.13	1.84	-10.23
O=C1C2CCCCN2S(=O)(=O)N1CCOC(F)F	REAL250004715310	0	32	0.0	-11.81	275.72	0.79	-11.02
O=C1C2CCCCN2S(=O)(=O)N1CCOC1CC1	REAL250004715311	0	36	0.0	-11.26	295.86	2.44	-8.82
O=C1C2CCCCN2S(=O)(=O)N1CC1=NON=C1	REAL250004715312	0	30	0.0	-15.02	264.01	-0.11	-15.13
C#CCCCCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715313	0	42	0.0	-10.48	346.01	5.25	-5.23
CC1=CN(C)N=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715314	0	38	0.0	-14.00	309.38	2.17	-11.83
CN1C=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715316	0	35	0.0	-14.90	295.53	1.57	-13.33
NC(=O)NC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715317	0	33	0.0	-28.19	284.92	-2.56	-30.75
O=C1C2CCCCN2S(=O)(=O)N1CC1CCC=CCC1	REAL250004715318	0	42	0.0	-8.83	316.01	4.41	-4.42
CCC(C)CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715319	0	40	0.0	-8.83	311.53	3.55	-5.28
CCN1N=CC=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715320	0	38	0.0	-14.11	312.86	2.32	-11.79
O=C1C2CCCCN2S(=O)(=O)N1CC1CC12CC2	REAL250004715321	0	36	0.0	-9.20	296.80	3.92	-5.28
O=C1C2CCCCN2S(=O)(=O)N1CCOCC(F)F	REAL250004715322	0	35	0.0	-15.02	298.47	1.98	-13.04
O=C1C2CCCCN2S(=O)(=O)N1CC#CC1CC1	REAL250004715323	0	34	0.0	-11.66	292.21	3.91	-7.75
O=C1C2CCCCN2S(=O)(=O)N1CC1CCC(F)C1	REAL250004715324	0	38	0.0	-9.18	299.49	3.76	-5.42
CCC1=NOC(CN2C(=O)C3CCCCN3S2(=O)=O)=C1	REAL250004715325	0	37	0.0	-12.80	310.77	2.78	-10.02
O=C1C2CCCCN2S(=O)(=O)N1CC1CCCO1	REAL250004715326	0	36	0.0	-11.52	287.12	2.01	-9.51
COC(=O)N(C)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715327	0	36	0.0	-13.58	298.71	0.87	-12.71
O=C1C2CCCCN2S(=O)(=O)N1C[C@H]1COCCO1	REAL250004715328	0	37	0.0	-11.55	295.50	0.86	-10.69
O=C1C2CCCCN2S(=O)(=O)N1COCC(F)F	REAL250004715330	0	32	0.0	-12.80	272.27	0.04	-12.76
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004715331	0	34	0.0	-14.58	294.05	1.98	-12.60
C[C@@H]1CCC[C@H]1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715332	0	41	0.0	-8.37	311.88	4.30	-4.07
C=CCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715333	0	36	0.0	-11.05	298.36	2.24	-8.81
CC(=O)CCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715334	0	39	0.0	-12.97	320.44	3.09	-9.88
O=C1C2CCCCN2S(=O)(=O)N1CCCCC1CC1	REAL250004715335	0	41	0.0	-9.08	328.77	4.75	-4.33
CC1(CCN2C(=O)C3CCCCN3S2(=O)=O)CC1	REAL250004715336	0	38	0.0	-8.98	301.92	3.53	-5.45
C#CCNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715337	0	34	0.0	-16.96	298.56	-0.04	-17.00
O=C1C2CCCCN2S(=O)(=O)N1CC1CC(F)C1	REAL250004715338	0	35	0.0	-11.11	287.00	3.03	-8.08
C#CCNC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715339	0	34	0.0	-16.96	298.56	-0.04	-17.00
CCC1=NOC(CN2C(=O)C3CCCCN3S2(=O)=O)=C1	REAL250004715340	0	37	0.0	-12.80	310.77	2.78	-10.02
CC(CC(F)F)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715341	0	37	0.0	-10.55	297.14	2.99	-7.56
CC1=NC(CN2C(=O)C3CCCCN3S2(=O)=O)=NO1	REAL250004715342	0	33	0.0	-14.99	284.23	-0.60	-15.59
NC1=NN=C(CN2C(=O)C3CCCCN3S2(=O)=O)O1	REAL250004715343	0	32	0.0	-15.70	277.80	-5.79	-21.49
O=C1C2CCCCN2S(=O)(=O)N1CC1C=CCC1	REAL250004715344	0	36	0.0	-9.40	284.54	3.34	-6.06
O=C1C2CCCCN2S(=O)(=O)N1CC1=NC=CC=C1F	REAL250004715345	0	34	0.0	-13.02	289.51	2.04	-10.98
C=CCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715346	0	35	0.0	-9.33	288.55	2.95	-6.38
C[C@@H]1CCO[C@@H]1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715347	0	39	0.0	-11.15	302.09	1.90	-9.25
C=C(Cl)CCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715348	0	35	0.0	-10.41	305.57	3.48	-6.93
CC1=C(CN2C(=O)C3CCCCN3S2(=O)=O)N(C)N=C1	REAL250004715349	0	38	0.0	-11.54	303.50	2.12	-9.42
C[C@@H]1[C@@H](CN2C(=O)C3CCCCN3S2(=O)=O)C1(F)F	REAL250004715350	0	35	0.0	-11.61	296.20	3.19	-8.42
COCCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715351	0	35	0.0	-11.07	287.91	0.68	-10.39
CC(=O)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715352	0	32	0.0	-12.40	279.31	0.88	-11.52
O=C1C2CCCCN2S(=O)(=O)N1CC1CC1(F)F	REAL250004715353	0	32	0.0	-10.09	277.34	2.59	-7.50
O=C1C2CCCCN2S(=O)(=O)N1CC1C=CCCC1	REAL250004715354	0	39	0.0	-9.43	301.35	3.90	-5.53
CC1=NN(C)C(CN2C(=O)C3CCCCN3S2(=O)=O)=C1	REAL250004715355	0	38	0.0	-12.05	308.76	2.17	-9.88
O=C1C2CCCCN2S(=O)(=O)N1CC1=CSN=C1	REAL250004715356	0	31	0.0	-10.63	276.89	1.52	-9.11
O=C1C2CCCCN2S(=O)(=O)N1CC1CC2(CCC2)C1	REAL250004715357	0	42	0.0	-8.74	329.13	4.81	-3.93
O=C1C2CCCCN2S(=O)(=O)N1CC1CC2(CC2)C1	REAL250004715359	0	39	0.0	-8.98	312.64	4.33	-4.65
CN1C=NN=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715361	0	34	0.0	-17.84	285.42	2.98	-14.86
CCN(C)C(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715362	0	38	0.0	-18.00	310.88	1.53	-16.47
O=C1C2CCCCN2S(=O)(=O)N1CC1C=CCCCC1	REAL250004715363	0	42	0.0	-8.30	310.44	4.25	-4.05
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)C1=COC=N1	REAL250004715364	0	33	0.0	-15.49	291.28	-1.37	-16.86
N#CSCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715365	0	30	0.0	-11.85	277.17	1.73	-10.12
CC1(CCCN2C(=O)C3CCCCN3S2(=O)=O)CC1	REAL250004715366	0	41	0.0	-9.05	323.69	4.34	-4.71
CC1(C)CC1CCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715367	0	41	0.0	-8.90	325.79	4.33	-4.57
CCC1=CC(CN2C(=O)C3CCCCN3S2(=O)=O)=NO1	REAL250004715368	0	37	0.0	-12.89	310.79	2.81	-10.08
O=C1C2CCCCN2S(=O)(=O)N1CC#CCO	REAL250004715369	0	31	0.0	-14.76	271.74	-1.01	-15.77
CC1=C(CN2C(=O)C3CCCCN3S2(=O)=O)N(C)N=C1	REAL250004715370	0	38	0.0	-11.54	303.50	2.12	-9.42
C=C(CO)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715371	0	33	0.0	-10.68	274.67	-1.09	-11.77
CC1CCC(CN2C(=O)C3CCCCN3S2(=O)=O)C1	REAL250004715372	0	41	0.0	-8.71	313.81	4.06	-4.65
O=C(CN1C(=O)C2CCCCN2S1(=O)=O)C1=NOC=C1	REAL250004715373	0	33	0.0	-15.84	290.99	1.31	-14.53
CC1=CN(C)C(CN2C(=O)C3CCCCN3S2(=O)=O)=N1	REAL250004715374	0	38	0.0	-14.83	312.00	2.88	-11.95
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=C(F)N=C1	REAL250004715375	0	34	0.0	-11.62	293.64	2.04	-9.58
CC(CCN1C(=O)C2CCCCN2S1(=O)=O)C(F)F	REAL250004715376	0	37	0.0	-10.70	304.71	3.12	-7.58
CCCCC(O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715377	0	41	0.0	-10.52	325.53	1.69	-8.83
CCCCC(=O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715378	0	39	0.0	-15.59	319.69	3.34	-12.25
C=CCSCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715379	0	33	0.0	-9.66	289.95	2.69	-6.97
CC(C)CSCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715380	0	38	0.0	-9.30	314.20	3.45	-5.85
CCCOCCN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715381	0	38	0.0	-10.82	307.47	2.20	-8.62
O=C1C2CCCCN2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004715382	0	33	0.0	-12.40	282.16	1.86	-10.54
O=C1C2CCCCN2S(=O)(=O)N1CC1=NC=CS1	REAL250004715383	0	31	0.0	-11.39	277.17	1.01	-10.38
CC1=NC(CN2C(=O)C3CCCCN3S2(=O)=O)=C(C)O1	REAL250004715384	0	37	0.0	-13.60	305.25	0.07	-13.53
CCCC(O)CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715385	0	38	0.0	-10.66	304.73	0.73	-9.93
CN1C=C(CCN2C(=O)C3CCCCN3S2(=O)=O)N=N1	REAL250004715386	0	37	0.0	-16.47	310.93	1.11	-15.36
C=C1CC(CN2C(=O)C3CCCCN3S2(=O)=O)C1	REAL250004715387	0	36	0.0	-9.16	294.39	3.44	-5.72
CC1=NC=CN=C1CN1C(=O)C2CCCCN2S1(=O)=O	REAL250004715388	0	36	0.0	-12.75	291.03	0.65	-12.10
CC1=NOC(C)=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715389	0	34	0.0	-12.09	281.54	1.52	-10.57
NC(=O)NC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715390	0	30	0.0	-27.49	266.72	-3.74	-31.23
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOC1=CC=CC=C1	REAL250004715391	0	36	0.0	-12.89	301.81	2.98	-9.91
CC1=NN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715392	0	30	0.0	-16.95	266.69	-4.36	-21.31
CNC(=O)NC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715393	0	33	0.0	-27.62	288.65	-2.33	-29.95
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=CC=CN1	REAL250004715394	0	32	0.0	-16.53	281.33	0.50	-16.03
CCCCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715395	0	38	0.0	-16.68	317.56	-0.19	-16.87
CCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715396	0	32	0.0	-16.89	274.56	-1.72	-18.61
C=CCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715397	0	33	0.0	-16.55	287.37	-1.17	-17.72
CC(C)(C)OC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715398	0	37	0.0	-13.43	303.83	1.96	-11.47
CC(C)OCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715399	0	35	0.0	-11.20	287.73	1.20	-10.00
CN1C=CC(C(=O)CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715400	0	35	0.0	-17.49	304.98	2.45	-15.04
N#CCCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715401	0	33	0.0	-24.25	295.42	-1.22	-25.47
N#CC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715402	0	33	0.0	-13.35	295.08	3.07	-10.28
CC(C)OC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715403	0	34	0.0	-14.11	291.02	1.56	-12.55
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)N1CCCC1	REAL250004715404	0	36	0.0	-18.83	298.71	0.66	-18.17
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=CC=CC=C1	REAL250004715405	0	34	0.0	-16.38	295.10	2.68	-13.70
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCCC1	REAL250004715406	0	38	0.0	-9.33	292.65	2.78	-6.55
CCCCOC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715407	0	37	0.0	-13.68	313.78	2.43	-11.25
CC1=CC=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715408	0	35	0.0	-12.04	288.77	3.52	-8.52
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004715409	0	32	0.0	-12.08	274.03	2.69	-9.39
CCOC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715410	0	31	0.0	-13.98	270.78	0.85	-13.13
N#CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1	REAL250004715411	0	33	0.0	-12.12	295.25	3.08	-9.04
CC1=CC=C(C)C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715412	0	38	0.0	-12.14	310.29	4.18	-7.96
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004715414	0	32	0.0	-11.41	280.65	2.76	-8.65
CN(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715415	0	32	0.0	-18.89	270.54	-0.67	-19.56
CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1	REAL250004715416	0	35	0.0	-10.52	295.84	3.36	-7.16
CC(C)CNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715417	0	38	0.0	-16.51	314.94	-0.21	-16.72
CCCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715418	0	35	0.0	-16.82	296.06	-0.96	-17.78
CCN(CC)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715419	0	38	0.0	-18.14	312.79	1.27	-16.87
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCC1=CC=CC=C1	REAL250004715420	0	38	0.0	-11.24	317.42	4.23	-7.01
COC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715421	0	36	0.0	-12.60	303.74	1.99	-10.61
CC(C)NC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715422	0	35	0.0	-16.94	295.19	-0.91	-17.85
CCC(C)NC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715423	0	38	0.0	-16.78	315.84	0.05	-16.73
CC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CS1	REAL250004715424	0	31	0.0	-12.74	281.15	0.40	-12.34
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCCO1	REAL250004715425	0	36	0.0	-11.33	287.48	1.37	-9.96
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC1(Cl)Cl	REAL250004715426	0	29	0.0	-11.41	277.71	2.25	-9.16
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)NC1CC1	REAL250004715427	0	33	0.0	-16.82	284.67	-0.85	-17.67
CC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715428	0	35	0.0	-10.61	295.65	3.36	-7.25
C=C(Cl)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715429	0	26	0.0	-10.56	240.57	0.85	-9.71
CC1=CC(C)=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715430	0	38	0.0	-10.64	317.26	4.01	-6.63
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004715431	0	32	0.0	-10.41	280.84	2.76	-7.65
CC(C)(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715432	0	36	0.0	-14.48	295.53	1.62	-12.86
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=NO1	REAL250004715433	0	28	0.0	-13.73	249.54	0.26	-13.47
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004715434	0	32	0.0	-11.41	280.65	2.76	-8.65
CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NO1	REAL250004715435	0	31	0.0	-13.79	271.35	0.83	-12.96
NC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NC(N)=N1	REAL250004715436	0	33	0.0	-15.14	289.92	0.15	-14.99
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCO1	REAL250004715437	0	33	0.0	-12.12	268.41	0.85	-11.27
CC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715438	0	35	0.0	-10.61	295.65	3.36	-7.25
C#CCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715439	0	31	0.0	-16.61	280.34	-1.22	-17.83
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=CC=CC=C1	REAL250004715440	0	34	0.0	-16.38	295.10	2.68	-13.70
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC(F)(F)F	REAL250004715441	0	28	0.0	-10.10	254.17	0.81	-9.29
CC1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715442	0	31	0.0	-13.20	271.35	0.87	-12.33
CC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NO1	REAL250004715443	0	30	0.0	-15.43	266.15	-1.78	-17.21
COC1=CC=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715445	0	36	0.0	-11.46	296.36	3.36	-8.10
N#CC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715446	0	33	0.0	-13.35	295.08	3.07	-10.28
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NOC=C1	REAL250004715447	0	28	0.0	-14.55	249.56	0.01	-14.54
N#CC1=CC=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715448	0	33	0.0	-13.69	282.07	2.92	-10.77
CN1C=CC=C1C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715449	0	35	0.0	-17.38	299.54	2.22	-15.16
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCO1	REAL250004715450	0	33	0.0	-12.12	268.41	0.85	-11.27
CC1=CC=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715451	0	35	0.0	-12.04	288.77	3.52	-8.52
CCC1=NN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715452	0	33	0.0	-16.36	288.17	-3.61	-19.97
CC1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715453	0	30	0.0	-14.88	266.16	-1.69	-16.57
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)N1CCC1	REAL250004715454	0	33	0.0	-20.03	282.42	-0.11	-20.14
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)NCC1CC1	REAL250004715455	0	36	0.0	-17.95	306.17	-0.17	-18.12
CCC1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715456	0	33	0.0	-14.63	287.64	-1.08	-15.71
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NN=NN1C1CC1	REAL250004715457	0	34	0.0	-17.52	289.75	0.34	-17.18
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004715458	0	31	0.0	-12.91	269.38	0.87	-12.04
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CSC=N1	REAL250004715459	0	28	0.0	-12.41	259.04	-0.31	-12.72
CCN(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715460	0	35	0.0	-17.47	292.68	0.36	-17.11
CCCCC(CC)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715461	0	43	0.0	-9.10	329.13	3.74	-5.36
CCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715462	0	37	0.0	-9.62	300.50	2.77	-6.85
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCC1	REAL250004715463	0	35	0.0	-9.34	275.04	2.21	-7.13
CCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715464	0	37	0.0	-9.62	300.50	2.77	-6.85
CCCCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715465	0	43	0.0	-9.58	343.50	4.33	-5.25
CCCCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715466	0	43	0.0	-9.58	343.50	4.33	-5.25
CCCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715467	0	40	0.0	-9.59	322.00	3.55	-6.04
CCCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715468	0	40	0.0	-9.59	322.00	3.55	-6.04
CN1C=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CC1=O	REAL250004715469	0	35	0.0	-18.94	299.25	1.49	-17.45
CCOC(=O)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715470	0	37	0.0	-15.08	313.33	2.17	-12.91
CN1C=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715471	0	32	0.0	-14.34	269.97	1.17	-13.17
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004715472	0	31	0.0	-12.91	269.38	0.87	-12.04
CCCCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715473	0	38	0.0	-11.47	310.76	1.91	-9.56
CC1=C(C)OC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715474	0	34	0.0	-15.34	291.56	-1.21	-16.55
C=C(Br)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715475	0	26	0.0	-10.19	243.92	0.98	-9.21
O=C1[C@H]2CCCN2S(=O)(=O)N1CCN1C=CC=N1	REAL250004715476	0	32	0.0	-13.35	276.92	0.66	-12.69
CN(C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CC1	REAL250004715477	0	36	0.0	-17.58	298.87	0.80	-16.78
N#CCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715478	0	30	0.0	-17.81	273.90	-2.00	-19.81
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NOC(C2CC2)=N1	REAL250004715479	0	34	0.0	-14.93	297.78	-0.23	-15.16
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NN=C(C2CC2)O1	REAL250004715480	0	34	0.0	-16.67	298.07	-2.71	-19.38
CCC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NO1	REAL250004715481	0	33	0.0	-15.04	287.64	-1.01	-16.05
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004715482	0	32	0.0	-10.41	280.84	2.76	-7.65
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004715483	0	32	0.0	-12.08	274.03	2.69	-9.39
O=C1[C@H]2CCCN2S(=O)(=O)N1C1C=CCCC1	REAL250004715484	0	33	0.0	-9.89	264.93	2.07	-7.82
CN1N=NN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715485	0	30	0.0	-16.54	259.89	-1.19	-17.73
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NN=C2CCCN12	REAL250004715486	0	35	0.0	-18.75	293.53	2.26	-16.49
CC(C)(C)OC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715487	0	37	0.0	-13.43	303.83	1.96	-11.47
O=C1[C@H]2CCCN2S(=O)(=O)N1CCN1C=NC=N1	REAL250004715488	0	31	0.0	-14.22	271.83	2.10	-12.12
C[Si](C)(C)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715489	0	34	0.0	-10.02	280.52	4.17	-5.85
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCCC1	REAL250004715490	0	38	0.0	-9.33	292.65	2.78	-6.55
CC1=NON=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715491	0	30	0.0	-15.19	262.20	-0.80	-15.99
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOCCO	REAL250004715492	0	33	0.0	-14.13	279.13	-2.74	-16.87
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=NO1	REAL250004715493	0	28	0.0	-13.73	249.54	0.26	-13.47
CC1=CC(C)=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715494	0	38	0.0	-10.64	317.26	4.01	-6.63
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CC1	REAL250004715495	0	31	0.0	-16.26	269.44	1.39	-14.87
CC(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715496	0	33	0.0	-16.00	279.54	1.23	-14.77
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCOCC1	REAL250004715497	0	36	0.0	-10.49	282.92	0.43	-10.06
O=C1[C@H]2CCCN2S(=O)(=O)N1CC(F)(F)C(F)F	REAL250004715498	0	28	0.0	-14.46	257.40	0.92	-13.54
CCC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1	REAL250004715499	0	38	0.0	-10.25	317.33	4.13	-6.12
CS(=O)(=O)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715500	0	34	0.0	-22.26	299.64	-2.02	-24.28
COC(=O)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715501	0	34	0.0	-15.33	291.47	1.24	-14.09
CC(C)C1=CN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715502	0	37	0.0	-14.78	314.26	-0.32	-15.10
CSCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715503	0	32	0.0	-11.49	280.75	1.66	-9.83
COCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715504	0	38	0.0	-11.38	312.67	1.06	-10.32
CC(C)N1C=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715505	0	38	0.0	-14.49	317.51	1.78	-12.71
CC1=CN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715506	0	31	0.0	-15.22	271.98	-1.75	-16.97
CN1N=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715507	0	31	0.0	-14.25	265.77	1.04	-13.21
C=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C(=O)OCC	REAL250004715508	0	35	0.0	-13.02	300.48	2.37	-10.65
CC1(CN2C(=O)[C@H]3CCCN3S2(=O)=O)COC1	REAL250004715509	0	33	0.0	-10.32	265.52	-0.02	-10.34
CCSCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715510	0	32	0.0	-9.93	280.87	1.76	-8.17
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCOC1	REAL250004715511	0	33	0.0	-11.34	263.61	-0.03	-11.37
CC(C)OCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715512	0	38	0.0	-11.35	311.81	1.21	-10.14
CC1=CC=CC(C)=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715513	0	38	0.0	-9.55	294.22	3.78	-5.77
CON(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715514	0	33	0.0	-15.00	284.77	-0.75	-15.75
CC1=CSC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715515	0	31	0.0	-12.58	281.08	0.42	-12.16
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCOCC1	REAL250004715516	0	36	0.0	-10.49	282.92	0.43	-10.06
CN1C=C(C(=O)CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=N1	REAL250004715517	0	34	0.0	-17.95	300.13	0.59	-17.36
CCC1=CN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715518	0	34	0.0	-14.80	293.47	-0.97	-15.77
CCOC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715520	0	31	0.0	-13.98	270.78	0.85	-13.13
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CCCC1	REAL250004715521	0	37	0.0	-16.19	302.20	2.51	-13.68
COC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715522	0	35	0.0	-13.38	301.75	-0.66	-14.04
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCCCCCO	REAL250004715523	0	41	0.0	-12.17	333.42	0.22	-11.95
CCOCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715524	0	35	0.0	-11.43	291.54	0.46	-10.97
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1CCCC1	REAL250004715525	0	38	0.0	-9.49	300.21	3.03	-6.46
COCCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715526	0	36	0.0	-13.39	301.31	-0.32	-13.71
CC(C)(C#N)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715527	0	38	0.0	-12.95	312.22	2.51	-10.44
CS(=O)(=O)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715528	0	34	0.0	-22.26	299.64	-2.02	-24.28
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1(CO)COC1	REAL250004715529	0	34	0.0	-11.40	269.28	-3.20	-14.60
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCOC1	REAL250004715530	0	36	0.0	-11.13	283.75	0.43	-10.70
CCC1=NOC(C)=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715531	0	37	0.0	-11.86	302.79	2.26	-9.60
CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NN1C	REAL250004715532	0	35	0.0	-15.22	296.79	0.86	-14.36
COCCC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715533	0	34	0.0	-16.31	292.31	-0.31	-16.62
O=C1OCCC1CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715534	0	35	0.0	-16.55	291.15	1.53	-15.02
COC1=NC=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715535	0	35	0.0	-12.78	293.98	0.76	-12.02
CSCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715536	0	32	0.0	-11.49	280.75	1.66	-9.83
CC(C)(C)OCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715538	0	41	0.0	-11.22	325.84	1.60	-9.62
N#CC1(CN2C(=O)[C@H]3CCCN3S2(=O)=O)CC1	REAL250004715539	0	30	0.0	-16.07	263.08	1.37	-14.70
CN1N=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715540	0	32	0.0	-12.53	268.45	0.41	-12.12
CC1=NC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)S1	REAL250004715541	0	31	0.0	-11.72	281.28	0.64	-11.08
COC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CC=N1	REAL250004715542	0	35	0.0	-13.04	301.57	-0.60	-13.64
COCC#CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715543	0	31	0.0	-14.21	275.90	0.21	-14.00
CN(C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CC1	REAL250004715544	0	36	0.0	-17.58	298.87	0.80	-16.78
COCCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715545	0	36	0.0	-13.39	301.31	-0.32	-13.71
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NC=CS1	REAL250004715546	0	28	0.0	-12.26	259.37	-0.17	-12.43
N#CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CC=N1	REAL250004715547	0	32	0.0	-14.49	290.33	1.22	-13.27
CCCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715548	0	40	0.0	-9.59	322.00	3.55	-6.04
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)N1CCCC1	REAL250004715549	0	36	0.0	-18.83	298.71	0.66	-18.17
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)NCC1CC1	REAL250004715550	0	36	0.0	-17.95	306.17	-0.17	-18.12
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=C(C2CC2)ON=C1	REAL250004715551	0	35	0.0	-14.18	302.06	2.66	-11.52
COC(=O)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715552	0	34	0.0	-15.33	291.47	1.24	-14.09
CN(C)C(=O)OCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715553	0	36	0.0	-14.07	298.67	0.48	-13.59
CC1=CC(F)=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715554	0	35	0.0	-12.20	295.28	3.58	-8.62
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004715555	0	32	0.0	-10.41	280.84	2.76	-7.65
CC1=CC=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715556	0	34	0.0	-12.27	279.90	1.55	-10.72
CC1=NN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)S1	REAL250004715557	0	30	0.0	-15.05	275.69	-0.50	-15.55
O=C1[C@H]2CCCN2S(=O)(=O)N1CN1CCCCC1=O	REAL250004715558	0	36	0.0	-14.84	289.34	1.10	-13.74
O=C1[C@H]2CCCN2S(=O)(=O)N1COC1=CC=CC=C1	REAL250004715559	0	33	0.0	-11.35	270.69	0.99	-10.36
CC(C)COC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715560	0	37	0.0	-13.63	312.38	2.32	-11.31
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=C(CF)C=C1	REAL250004715561	0	35	0.0	-11.41	302.42	3.51	-7.90
CC(C)(C)OCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715562	0	38	0.0	-11.33	302.06	1.46	-9.87
CC(C)C1=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)N=CO1	REAL250004715563	0	37	0.0	-12.85	302.33	-0.31	-13.16
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=C(CO)C=C1	REAL250004715564	0	36	0.0	-12.58	307.25	0.02	-12.56
CC1=CN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)S1	REAL250004715565	0	31	0.0	-12.53	281.20	0.62	-11.91
N#CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1	REAL250004715566	0	33	0.0	-12.12	295.25	3.08	-9.04
O=C1[C@H]2CCCN2S(=O)(=O)N1CCN1C=CC=CC1=O	REAL250004715567	0	35	0.0	-20.25	299.72	1.76	-18.49
CC1=CC=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715568	0	33	0.0	-15.11	286.23	0.56	-14.55
CN1C=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)N=N1	REAL250004715569	0	31	0.0	-17.48	271.23	-0.81	-18.29
C=CCCC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715570	0	34	0.0	-16.30	292.95	1.94	-14.36
CC1=NOC(C)=C1CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715571	0	37	0.0	-12.52	313.21	2.22	-10.30
COC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715572	0	36	0.0	-12.60	303.74	1.99	-10.61
N#CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)N=C1	REAL250004715573	0	32	0.0	-13.64	290.28	1.27	-12.37
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NC=C(C2CC2)O1	REAL250004715574	0	35	0.0	-15.02	303.59	-0.15	-15.17
C=CCCC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715575	0	34	0.0	-16.30	292.95	1.94	-14.36
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CCOC1	REAL250004715576	0	35	0.0	-18.60	293.02	-0.09	-18.69
CC1CCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)CC1	REAL250004715577	0	41	0.0	-9.23	313.73	3.39	-5.84
CC1CCCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715578	0	41	0.0	-9.21	312.87	3.45	-5.76
CC(C)(O)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715579	0	35	0.0	-10.53	284.40	-1.55	-12.08
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCOC1	REAL250004715580	0	33	0.0	-11.34	263.61	-0.03	-11.37
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCCCC1	REAL250004715582	0	41	0.0	-9.12	303.38	3.18	-5.94
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOCC1CC1	REAL250004715583	0	36	0.0	-11.68	299.44	1.91	-9.77
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004715584	0	31	0.0	-11.36	275.84	0.97	-10.39
COC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1	REAL250004715585	0	36	0.0	-11.40	303.93	1.99	-9.41
CC(C)(O)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715586	0	35	0.0	-10.53	284.40	-1.55	-12.08
CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1C	REAL250004715587	0	38	0.0	-10.83	312.66	3.89	-6.94
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1=CC=CC=C1F	REAL250004715588	0	35	0.0	-12.10	301.38	3.48	-8.62
CC1=CC=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715589	0	34	0.0	-12.80	290.89	1.53	-11.27
O=C1[C@H]2CCCN2S(=O)(=O)N1CC#CC1=CC=CC=C1	REAL250004715590	0	34	0.0	-14.11	302.19	4.18	-9.93
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1CCCO1	REAL250004715591	0	36	0.0	-11.08	292.43	0.76	-10.32
CC(C)(C)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715592	0	40	0.0	-9.47	312.77	2.89	-6.58
N#CC1=CC=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715593	0	33	0.0	-13.69	282.07	2.92	-10.77
COC(C)(C)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715594	0	38	0.0	-10.74	299.30	0.49	-10.25
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOCC(F)F	REAL250004715595	0	32	0.0	-15.54	280.70	0.69	-14.85
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCC1	REAL250004715596	0	35	0.0	-9.34	275.04	2.21	-7.13
CCC1=CC=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715597	0	38	0.0	-11.56	306.56	4.27	-7.29
CC(C)(C)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715598	0	37	0.0	-9.37	291.26	2.09	-7.28
CC1=CC(F)=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715599	0	35	0.0	-12.20	295.28	3.58	-8.62
CCC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715600	0	38	0.0	-10.38	317.14	4.12	-6.26
CC1=CC=C(F)C=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715601	0	35	0.0	-13.65	295.28	3.57	-10.08
CN1N=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715602	0	32	0.0	-12.53	268.45	0.41	-12.12
CC(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715603	0	33	0.0	-16.00	279.54	1.23	-14.77
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1OCCO1	REAL250004715604	0	34	0.0	-12.85	283.96	-0.70	-13.55
CC(C)SCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715605	0	35	0.0	-9.95	298.98	2.40	-7.55
CC(C)(C)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715606	0	40	0.0	-9.47	312.77	2.89	-6.58
COC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)N=N1	REAL250004715607	0	34	0.0	-15.71	296.72	-1.98	-17.69
O=C1NCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715608	0	31	0.0	-21.39	265.69	-2.82	-24.21
CC(C#N)OCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715609	0	33	0.0	-16.71	287.06	0.89	-15.82
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C(F)F	REAL250004715610	0	27	0.0	-16.59	250.41	0.06	-16.53
CC1=NOC(C)=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715611	0	34	0.0	-12.09	281.54	1.52	-10.57
COC(C)(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715612	0	37	0.0	-14.28	304.14	0.05	-14.23
CC(C)(C)SCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715613	0	38	0.0	-9.82	315.74	2.87	-6.95
CN1C=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715614	0	32	0.0	-15.14	277.30	0.40	-14.74
C=CCN1CCC(N2C(=O)[C@H]3CCCN3S2(=O)=O)C1=O	REAL250004715615	0	37	0.0	-17.09	309.03	1.01	-16.08
C=CCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715616	0	38	0.0	-9.90	313.31	3.33	-6.57
O=C(CC1CC1)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715617	0	34	0.0	-15.59	289.42	2.16	-13.43
CC(C)N1N=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715618	0	37	0.0	-13.48	302.98	2.75	-10.73
CC(C)CC(C)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715619	0	40	0.0	-9.14	308.84	3.20	-5.94
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CCC1	REAL250004715620	0	34	0.0	-16.03	283.93	1.90	-14.13
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOC1CCCC1	REAL250004715621	0	39	0.0	-11.12	312.14	2.53	-8.59
COC(C)(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715622	0	37	0.0	-14.28	304.14	0.05	-14.23
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004715623	0	31	0.0	-11.91	275.81	0.94	-10.97
CC(C)(C#N)CCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715624	0	41	0.0	-14.94	333.52	3.29	-11.65
CC1CCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715625	0	36	0.0	-12.03	290.65	1.37	-10.66
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CCCC1	REAL250004715626	0	37	0.0	-16.19	302.20	2.51	-13.68
COCC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715627	0	31	0.0	-19.74	271.33	-0.03	-19.77
CC1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715628	0	30	0.0	-14.88	266.16	-1.69	-16.57
CCCCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715629	0	43	0.0	-9.58	343.50	4.33	-5.25
COCCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715630	0	36	0.0	-13.39	301.31	-0.32	-13.71
CC1=NC(C)=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715631	0	34	0.0	-14.64	289.55	-1.17	-15.81
CCCN1N=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715632	0	37	0.0	-14.41	308.42	2.54	-11.87
CC1=NN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715633	0	30	0.0	-16.95	266.69	-4.36	-21.31
CC1(C(=O)CN2C(=O)[C@H]3CCCN3S2(=O)=O)CC1	REAL250004715634	0	34	0.0	-14.55	287.01	1.77	-12.78
CCN1N=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715635	0	34	0.0	-14.81	286.85	1.78	-13.03
CN1N=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715636	0	30	0.0	-16.31	266.20	-1.53	-17.84
CC(C)(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715637	0	36	0.0	-14.48	295.53	1.62	-12.86
COCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715638	0	35	0.0	-10.79	291.18	0.28	-10.51
CC(C)(C#N)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715639	0	35	0.0	-14.01	290.53	1.71	-12.30
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCCF	REAL250004715640	0	31	0.0	-10.71	264.09	1.35	-9.36
CC(C)SCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715641	0	35	0.0	-9.95	298.98	2.40	-7.55
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CN=NS1	REAL250004715642	0	27	0.0	-12.58	253.35	-0.67	-13.25
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CSN=N1	REAL250004715643	0	27	0.0	-15.03	253.21	-0.93	-15.96
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCCCF	REAL250004715644	0	34	0.0	-11.43	285.59	2.13	-9.30
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=CN=CC=N1	REAL250004715645	0	32	0.0	-16.12	286.35	-0.78	-16.90
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCC(=O)CC1	REAL250004715646	0	37	0.0	-13.22	295.44	1.89	-11.33
CN1N=NC=C1C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715647	0	33	0.0	-17.68	290.39	-0.78	-18.46
CN1N=CC(C(=O)CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715648	0	33	0.0	-16.66	294.83	-0.99	-17.65
CCOC1CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715649	0	39	0.0	-10.43	317.43	1.69	-8.74
CCOC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715650	0	31	0.0	-13.98	270.78	0.85	-13.13
CC1(C)OCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715651	0	37	0.0	-12.10	302.74	0.48	-11.62
CCN1N=NC(C)=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715652	0	37	0.0	-13.50	304.23	0.54	-12.96
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NSN=C1	REAL250004715653	0	27	0.0	-12.71	252.29	-1.37	-14.08
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1=CON=C1	REAL250004715654	0	31	0.0	-12.55	271.06	0.85	-11.70
CCN1N=C(C)C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715655	0	37	0.0	-13.77	311.28	0.28	-13.49
CC1=CC=C(C)C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715656	0	38	0.0	-12.14	310.29	4.18	-7.96
COC1=CC=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715657	0	34	0.0	-13.95	296.88	-1.59	-15.54
COC(=O)C(C)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715658	0	37	0.0	-15.13	308.94	1.73	-13.40
CCCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715659	0	35	0.0	-16.82	296.06	-0.96	-17.78
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CSC=C1	REAL250004715660	0	29	0.0	-9.96	264.50	1.64	-8.32
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCC1=CON=C1	REAL250004715661	0	34	0.0	-14.11	292.40	1.63	-12.48
CC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715662	0	34	0.0	-13.14	291.00	1.48	-11.66
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1=CCCCC1	REAL250004715663	0	39	0.0	-9.56	311.95	3.69	-5.87
C=CCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715664	0	35	0.0	-9.79	291.82	2.55	-7.24
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC(F)=C(F)F	REAL250004715665	0	29	0.0	-9.86	266.92	1.27	-8.59
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004715666	0	31	0.0	-15.27	275.96	0.80	-14.47
CC(=O)CCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715667	0	39	0.0	-15.59	323.70	2.68	-12.91
CCC1=NC(C)=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715668	0	37	0.0	-14.37	311.00	-0.41	-14.78
N#CC1=CC=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715669	0	33	0.0	-13.35	295.08	3.07	-10.28
N#CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)S1	REAL250004715670	0	30	0.0	-11.97	285.51	2.33	-9.64
CC1=NON=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715671	0	30	0.0	-15.19	262.20	-0.80	-15.99
CC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CO1	REAL250004715672	0	31	0.0	-14.39	271.98	-1.97	-16.36
CC1=NOC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715673	0	31	0.0	-13.21	270.01	0.91	-12.30
O=C1NCCC1CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715674	0	36	0.0	-15.88	296.37	-1.25	-17.13
CCC1=NOC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715675	0	34	0.0	-12.90	291.49	1.64	-11.26
C=CCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715676	0	33	0.0	-11.85	280.59	0.95	-10.90
CCC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)N=C1	REAL250004715677	0	37	0.0	-12.45	312.33	2.27	-10.18
CC1=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)SN=N1	REAL250004715678	0	30	0.0	-12.24	268.66	-0.05	-12.29
O=C1CCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715679	0	32	0.0	-18.49	272.45	1.04	-17.45
CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NC=N1	REAL250004715680	0	33	0.0	-13.48	286.06	1.28	-12.20
CN1N=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715681	0	31	0.0	-14.44	271.29	-1.11	-15.55
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CSN=N1	REAL250004715682	0	27	0.0	-15.03	253.21	-0.93	-15.96
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004715683	0	32	0.0	-11.34	275.95	1.91	-9.43
CC(C)(C)CC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715684	0	39	0.0	-15.14	311.86	2.50	-12.64
CC(C)C1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CO1	REAL250004715685	0	37	0.0	-13.83	314.14	-0.60	-14.43
CC1=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)SC=N1	REAL250004715686	0	31	0.0	-11.82	275.11	0.47	-11.35
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOC1CCC1	REAL250004715687	0	36	0.0	-11.45	294.85	1.77	-9.68
CC(=O)C1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715688	0	33	0.0	-14.15	295.34	0.73	-13.42
CCCC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715689	0	33	0.0	-16.34	280.14	1.38	-14.96
CCC(C)(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715690	0	39	0.0	-15.75	309.92	2.12	-13.63
CN1N=NC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715691	0	31	0.0	-14.58	262.79	-0.79	-15.37
CN(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715692	0	32	0.0	-18.89	270.54	-0.67	-19.56
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NOC=C1	REAL250004715693	0	28	0.0	-14.55	249.56	0.01	-14.54
CC1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715694	0	31	0.0	-13.20	271.35	0.87	-12.33
CN1N=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715695	0	31	0.0	-14.44	271.29	-1.11	-15.55
CC(C)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715696	0	37	0.0	-9.60	296.58	2.49	-7.11
COC1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715697	0	32	0.0	-14.26	282.51	-1.73	-15.99
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1=CCCCC1	REAL250004715698	0	39	0.0	-9.56	311.95	3.69	-5.87
CC1(C)CCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715699	0	41	0.0	-9.07	314.63	3.66	-5.41
CC1(C)CCC(N2C(=O)[C@H]3CCCN3S2(=O)=O)C1=O	REAL250004715700	0	37	0.0	-13.74	298.74	1.70	-12.04
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1(O)CCC1	REAL250004715701	0	36	0.0	-11.06	292.05	-0.69	-11.75
CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C(C)=C1	REAL250004715702	0	38	0.0	-12.11	310.31	4.18	-7.93
CCC(C)(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715703	0	39	0.0	-15.75	309.92	2.12	-13.63
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCC(F)(F)F	REAL250004715704	0	31	0.0	-12.01	275.64	1.59	-10.42
CCC(CN1C(=O)[C@H]2CCCN2S1(=O)=O)OC	REAL250004715705	0	35	0.0	-10.76	283.54	0.21	-10.55
COC(CC(C)C)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715706	0	41	0.0	-10.29	323.93	1.46	-8.83
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOCC1CCC1	REAL250004715707	0	39	0.0	-11.36	315.92	2.49	-8.87
O=C1[C@H]2CCCN2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004715708	0	33	0.0	-11.08	273.63	-1.67	-12.75
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CCCC1	REAL250004715709	0	33	0.0	-9.62	273.52	2.36	-7.26
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCC1CCOC1	REAL250004715710	0	39	0.0	-11.52	311.66	1.23	-10.29
CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C(C)=C1	REAL250004715711	0	38	0.0	-12.11	310.31	4.18	-7.93
CC(C)(CCN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CC1	REAL250004715712	0	41	0.0	-9.37	314.95	3.34	-6.03
CN1N=CC=C1C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715713	0	34	0.0	-17.85	295.47	0.56	-17.29
CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CS1	REAL250004715714	0	32	0.0	-10.21	286.45	2.44	-7.77
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NSN=C1	REAL250004715715	0	27	0.0	-12.71	252.29	-1.37	-14.08
O=C1[C@H]2CCCN2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004715716	0	26	0.0	-9.47	258.03	1.33	-8.14
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CN=NS1	REAL250004715718	0	27	0.0	-12.58	253.35	-0.67	-13.25
O=C1[C@H]2CCCN2S(=O)(=O)N1CN1C=C(Cl)C=N1	REAL250004715719	0	29	0.0	-12.70	272.63	1.05	-11.65
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NN2CCCC2=C1	REAL250004715720	0	36	0.0	-17.20	301.12	1.19	-16.01
CC(C)(O)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715721	0	35	0.0	-10.53	284.40	-1.55	-12.08
CN1C=C(C(=O)CN2C(=O)[C@H]3CCCN3S2(=O)=O)N=N1	REAL250004715722	0	33	0.0	-17.79	295.48	-0.81	-18.60
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOCCO	REAL250004715723	0	33	0.0	-14.13	279.13	-2.74	-16.87
C=C(Cl)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715724	0	26	0.0	-10.56	240.57	0.85	-9.71
CCC(CC(F)F)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715725	0	37	0.0	-10.83	288.90	2.29	-8.54
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CN=CS1	REAL250004715726	0	28	0.0	-11.37	259.35	-0.08	-11.45
CCC(CC)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715727	0	37	0.0	-9.22	286.13	2.18	-7.04
CCC(C)(C)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715728	0	40	0.0	-9.30	305.47	2.59	-6.71
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1CCCCO1	REAL250004715729	0	39	0.0	-10.80	310.68	1.57	-9.23
CC(C)(C)SCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715730	0	38	0.0	-9.82	315.74	2.87	-6.95
O=C1[C@H]2CCCN2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004715731	0	26	0.0	-9.47	258.03	1.33	-8.14
CC(=O)OCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715732	0	31	0.0	-13.24	268.88	1.11	-12.13
CC(C)C(O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715733	0	35	0.0	-10.77	279.34	-0.60	-11.37
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1COCOC1	REAL250004715734	0	34	0.0	-12.36	274.96	-1.05	-13.41
CN1CCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1=O	REAL250004715735	0	36	0.0	-17.90	291.55	1.54	-16.36
CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NC(C)=N1	REAL250004715736	0	36	0.0	-13.54	307.74	1.23	-12.31
CC1CCCCC1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715737	0	41	0.0	-9.14	308.74	3.28	-5.86
CC(C)CC(=O)OCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715738	0	37	0.0	-13.33	301.65	2.20	-11.13
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=NS1	REAL250004715739	0	28	0.0	-12.08	259.38	0.51	-11.57
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCC1CCC1	REAL250004715741	0	38	0.0	-9.60	305.72	3.29	-6.31
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=NS1	REAL250004715742	0	28	0.0	-12.08	259.38	0.51	-11.57
CCCC(C)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715743	0	43	0.0	-9.53	336.30	3.90	-5.63
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004715744	0	35	0.0	-14.25	301.67	2.35	-11.90
CC1(C)CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715745	0	38	0.0	-9.44	302.44	2.85	-6.59
CCOC(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CC1	REAL250004715746	0	39	0.0	-10.42	319.74	2.04	-8.38
C#CCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715747	0	31	0.0	-13.81	273.47	0.92	-12.89
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC=CC1	REAL250004715748	0	33	0.0	-9.57	267.48	2.35	-7.22
CC(C)=CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715749	0	35	0.0	-9.60	287.62	2.40	-7.20
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1CCC1	REAL250004715750	0	35	0.0	-9.51	284.18	2.51	-7.00
CC1(CN2C(=O)[C@H]3CCCN3S2(=O)=O)COC1	REAL250004715751	0	33	0.0	-10.32	265.52	-0.02	-10.34
CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NO1	REAL250004715752	0	31	0.0	-13.79	271.35	0.83	-12.96
CC1=NN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)S1	REAL250004715753	0	30	0.0	-15.05	275.69	-0.50	-15.55
CC1=NC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715754	0	31	0.0	-14.27	271.98	-1.73	-16.00
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC2CC2C1	REAL250004715755	0	36	0.0	-9.47	285.77	2.90	-6.57
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=COC=C1	REAL250004715757	0	31	0.0	-20.66	278.47	0.81	-19.85
CC1=CN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715758	0	31	0.0	-15.22	271.98	-1.75	-16.97
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=COC(C2CC2)=N1	REAL250004715759	0	35	0.0	-14.55	303.48	-0.40	-14.95
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NN=CS1	REAL250004715760	0	27	0.0	-14.74	253.81	-1.22	-15.96
COC(=O)CCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715761	0	37	0.0	-13.54	312.96	2.02	-11.52
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=NC(F)=C1	REAL250004715762	0	31	0.0	-12.86	275.78	0.87	-11.99
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCC(F)(F)C1	REAL250004715763	0	35	0.0	-11.75	289.47	2.42	-9.33
O=C1[C@H]2CCCN2S(=O)(=O)N1COC1CCCCC1	REAL250004715764	0	39	0.0	-10.36	305.75	0.97	-9.39
O=C1[C@H]2CCCN2S(=O)(=O)N1COC1CCOCC1	REAL250004715765	0	37	0.0	-12.06	290.64	-1.50	-13.56
CC(C)SCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715766	0	32	0.0	-9.98	275.44	1.51	-8.47
CC1OCCC1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715767	0	36	0.0	-10.64	285.44	0.43	-10.21
CC1(C)COC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715768	0	39	0.0	-11.36	310.68	1.16	-10.20
CC1=NC=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715769	0	33	0.0	-13.41	274.18	-0.32	-13.73
CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1F	REAL250004715770	0	35	0.0	-11.22	300.97	3.40	-7.82
COC1CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715771	0	36	0.0	-11.89	295.49	0.74	-11.15
CC(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C(C)(C)C	REAL250004715772	0	40	0.0	-9.03	297.92	2.33	-6.70
CC1(C)COC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715773	0	39	0.0	-11.36	310.68	1.16	-10.20
CC(C(=O)C(C)(C)C)N1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715774	0	39	0.0	-12.26	307.89	3.15	-9.11
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCC1CC1	REAL250004715775	0	35	0.0	-9.91	289.32	2.78	-7.13
CCC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1	REAL250004715776	0	38	0.0	-10.25	317.33	4.13	-6.12
CC1=NOC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715777	0	31	0.0	-13.21	270.01	0.91	-12.30
CC(C)C(O)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715778	0	38	0.0	-10.20	303.02	-0.52	-10.72
CC1=NSC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715779	0	31	0.0	-11.92	280.98	1.10	-10.82
O=C1OCCN1CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715781	0	34	0.0	-19.70	290.95	-0.15	-19.85
O=C1[C@H]2CCCN2S(=O)(=O)N1CCN1C=NN=N1	REAL250004715782	0	30	0.0	-16.70	265.59	-0.16	-16.86
CN(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715783	0	32	0.0	-18.89	270.54	-0.67	-19.56
CC(C)C(=O)N(C)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715784	0	38	0.0	-14.83	303.13	1.03	-13.80
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NOCC1	REAL250004715785	0	30	0.0	-17.75	259.33	-0.50	-18.25
N#CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715786	0	30	0.0	-14.07	276.58	1.37	-12.70
CC1=CON=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715787	0	31	0.0	-13.28	267.41	0.78	-12.50
CN(C)C(=O)OCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715788	0	33	0.0	-15.63	277.19	-0.51	-16.14
O=C(OCN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CC1	REAL250004715789	0	32	0.0	-14.19	273.95	1.77	-12.42
CC(F)(F)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715790	0	34	0.0	-13.09	290.12	2.11	-10.98
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC12CCOC2	REAL250004715791	0	37	0.0	-11.33	302.22	1.10	-10.23
O=C1[C@H]2CCCN2S(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004715792	0	39	0.0	-9.70	321.35	4.25	-5.45
CC1=NC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)S1	REAL250004715793	0	31	0.0	-11.72	281.28	0.64	-11.08
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOC1CC1	REAL250004715795	0	33	0.0	-12.08	278.20	1.12	-10.96
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1=CC=NS1	REAL250004715796	0	31	0.0	-12.07	280.73	1.26	-10.81
N#CC1CCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)CC1	REAL250004715797	0	39	0.0	-13.77	312.81	3.07	-10.70
CC(F)(F)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715798	0	34	0.0	-13.09	290.12	2.11	-10.98
CC(F)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715799	0	31	0.0	-11.03	263.37	1.28	-9.75
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1(Cl)CC1	REAL250004715800	0	31	0.0	-12.92	285.13	1.77	-11.15
CN1C=CN=C1C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715801	0	34	0.0	-16.01	295.44	1.30	-14.71
COCC(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C(C)C	REAL250004715802	0	41	0.0	-10.52	310.49	1.47	-9.05
CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C(C)N=N1	REAL250004715803	0	36	0.0	-15.79	300.16	1.35	-14.44
CCOCCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715804	0	39	0.0	-13.32	323.24	0.60	-12.72
CCC1=NC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715805	0	34	0.0	-13.72	293.32	-0.97	-14.69
CC1=CC(C)=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715806	0	37	0.0	-13.34	312.65	2.13	-11.21
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOC1CCOC1	REAL250004715807	0	37	0.0	-13.74	302.95	-0.10	-13.84
CCC1=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C(C)=NO1	REAL250004715808	0	37	0.0	-11.77	303.01	2.30	-9.47
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CSC=N1	REAL250004715809	0	28	0.0	-12.41	259.04	-0.31	-12.72
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCC2(CC2)CC1	REAL250004715810	0	42	0.0	-9.33	323.99	4.08	-5.25
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CSC=C1	REAL250004715811	0	29	0.0	-9.96	264.50	1.64	-8.32
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCOC1CCC1	REAL250004715812	0	39	0.0	-11.78	318.87	1.86	-9.92
C=C(C)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715813	0	35	0.0	-9.99	291.67	2.42	-7.57
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1=CC=C(F)C=C1	REAL250004715814	0	35	0.0	-10.89	302.36	3.52	-7.37
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCCCC1CC1	REAL250004715815	0	41	0.0	-9.84	332.26	4.34	-5.50
CC1=CON=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715816	0	31	0.0	-13.28	267.41	0.78	-12.50
CC1=NC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=N1	REAL250004715817	0	33	0.0	-12.82	286.05	0.67	-12.15
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=C1CF	REAL250004715818	0	35	0.0	-12.91	295.25	3.67	-9.24
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOC(F)F	REAL250004715819	0	29	0.0	-11.58	257.21	-0.16	-11.74
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOC1CC1	REAL250004715820	0	33	0.0	-12.08	278.20	1.12	-10.96
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NON=C1	REAL250004715821	0	27	0.0	-15.54	246.06	-1.29	-16.83
C#CCCCCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715822	0	39	0.0	-11.20	327.78	4.07	-7.13
CC1=CN(C)N=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715823	0	35	0.0	-14.44	293.34	1.08	-13.36
CC(C)C1=CN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715824	0	37	0.0	-14.78	314.26	-0.32	-15.10
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CON=C1C1CC1	REAL250004715826	0	35	0.0	-13.12	301.56	2.50	-10.62
CN1C=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715827	0	32	0.0	-15.14	277.30	0.40	-14.74
NC(=O)NC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715828	0	30	0.0	-27.49	266.72	-3.74	-31.23
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCC=CCC1	REAL250004715829	0	39	0.0	-9.52	299.03	3.22	-6.30
CCC(C)CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715830	0	37	0.0	-9.52	293.46	2.37	-7.15
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC(F)(F)CO1	REAL250004715831	0	33	0.0	-12.56	281.26	1.02	-11.54
CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=C1C	REAL250004715832	0	38	0.0	-10.83	312.66	3.89	-6.94
CCN1N=CC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715833	0	35	0.0	-14.95	294.71	1.15	-13.80
CC(C)C1=NOC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715835	0	37	0.0	-12.81	311.83	2.20	-10.61
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC12CC2	REAL250004715836	0	33	0.0	-9.90	278.65	2.73	-7.17
O=C1[C@H]2CCCN2S(=O)(=O)N1CCOCC(F)F	REAL250004715837	0	32	0.0	-15.54	280.70	0.69	-14.85
O=C1[C@H]2CCCN2S(=O)(=O)N1CC#CC1CC1	REAL250004715838	0	31	0.0	-12.18	274.05	2.72	-9.46
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCC(F)C1	REAL250004715839	0	35	0.0	-10.93	279.76	2.64	-8.29
CCC1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715840	0	34	0.0	-13.95	292.97	1.59	-12.36
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCO1	REAL250004715841	0	33	0.0	-12.12	268.41	0.85	-11.27
CC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CC(=O)N1	REAL250004715842	0	34	0.0	-18.46	295.54	-0.67	-19.13
N#CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)N=C1	REAL250004715843	0	32	0.0	-13.64	290.28	1.27	-12.37
O=C1[C@H]2CCCN2S(=O)(=O)N1CC#CC1=CC=CS1	REAL250004715844	0	31	0.0	-14.32	292.24	3.26	-11.06
COC(=O)N(C)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715845	0	33	0.0	-14.25	280.84	-0.31	-14.56
O=C1[C@H]2CCCN2S(=O)(=O)N1C[C@H]1COCCO1	REAL250004715846	0	34	0.0	-12.43	277.26	-0.28	-12.71
O=C1[C@H]2CCCN2S(=O)(=O)N1COCC1CCCO1	REAL250004715848	0	37	0.0	-11.86	298.40	-1.00	-12.86
O=C1[C@H]2CCCN2S(=O)(=O)N1COCC(F)F	REAL250004715849	0	29	0.0	-14.45	257.02	-1.37	-15.82
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCC(F)CC1	REAL250004715850	0	38	0.0	-10.52	299.04	2.86	-7.66
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004715851	0	31	0.0	-15.27	275.96	0.80	-14.47
O=C1[C@H]2CCCN2S(=O)(=O)N1CC#CC1CCCCC1	REAL250004715852	0	40	0.0	-12.07	326.17	4.45	-7.62
CC(=O)OCC#CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715853	0	33	0.0	-15.85	299.25	2.13	-13.72
CC1=CC=CC=C1CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715854	0	38	0.0	-10.19	311.29	3.92	-6.27
C[C@@H]1CCC[C@H]1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715855	0	38	0.0	-9.12	293.61	3.15	-5.97
CC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CS1	REAL250004715856	0	31	0.0	-12.74	281.15	0.40	-12.34
C=CCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715857	0	33	0.0	-11.85	280.59	0.95	-10.90
CC(=O)CCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715858	0	36	0.0	-13.80	302.10	1.90	-11.90
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCCC1CC1	REAL250004715859	0	38	0.0	-9.80	310.82	3.56	-6.24
CC1(CCN2C(=O)[C@H]3CCCN3S2(=O)=O)CC1	REAL250004715860	0	35	0.0	-9.71	284.13	2.33	-7.38
C#CCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715861	0	31	0.0	-16.61	280.34	-1.22	-17.83
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC(F)C1	REAL250004715862	0	32	0.0	-10.33	268.50	1.86	-8.47
CC(=O)CCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715863	0	37	0.0	-14.96	312.46	1.06	-13.90
C#CCNC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715864	0	31	0.0	-16.61	280.34	-1.22	-17.83
N#CC1=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=CS1	REAL250004715865	0	30	0.0	-13.41	275.44	2.05	-11.36
CCC1=NOC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715866	0	34	0.0	-13.95	292.97	1.59	-12.36
CC1(C)CCOC1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715867	0	39	0.0	-11.74	303.39	1.47	-10.27
CC(CC(F)F)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715868	0	34	0.0	-11.23	279.20	1.83	-9.40
CC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C(F)=C1	REAL250004715869	0	35	0.0	-12.10	294.78	3.60	-8.50
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCC(F)C1	REAL250004715870	0	38	0.0	-10.84	298.29	2.90	-7.94
CC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NO1	REAL250004715871	0	30	0.0	-15.43	266.15	-1.78	-17.21
NC1=NN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715872	0	29	0.0	-17.08	259.99	-6.98	-24.06
N#CC1(OCCN2C(=O)[C@H]3CCCN3S2(=O)=O)CCC1	REAL250004715873	0	37	0.0	-13.49	312.58	1.84	-11.65
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1C=CCC1	REAL250004715874	0	33	0.0	-9.57	268.06	2.14	-7.43
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NC=CC=C1F	REAL250004715875	0	31	0.0	-13.64	273.07	0.95	-12.69
CC1=CC(C(=O)CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NO1	REAL250004715876	0	33	0.0	-15.57	294.87	0.96	-14.61
CC1=C(C(=O)CN2C(=O)[C@H]3CCCN3S2(=O)=O)OC=N1	REAL250004715877	0	33	0.0	-17.33	290.47	-1.78	-19.11
CC1=NOC=C1C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715878	0	33	0.0	-19.62	292.40	0.92	-18.70
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCC(=O)NC1	REAL250004715879	0	36	0.0	-14.64	287.44	-0.77	-15.41
C[C@@H]1CCO[C@@H]1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715880	0	36	0.0	-11.78	283.82	0.88	-10.90
CCCN1C=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715881	0	38	0.0	-14.61	320.33	2.02	-12.59
N#CC(OCCN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CC1	REAL250004715882	0	37	0.0	-16.17	319.34	2.40	-13.77
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=CC=CN=C1	REAL250004715883	0	33	0.0	-17.41	290.16	0.92	-16.49
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCCCCO1	REAL250004715884	0	39	0.0	-10.90	300.46	2.30	-8.60
C=C(Cl)CCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715885	0	32	0.0	-10.91	287.34	2.30	-8.61
CC1=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)N(C)N=C1	REAL250004715886	0	35	0.0	-12.09	282.94	0.98	-11.11
C[C@@H]1[C@@H](CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1(F)F	REAL250004715887	0	32	0.0	-12.49	278.24	2.00	-10.49
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1CC2CCC1C2	REAL250004715888	0	42	0.0	-9.39	320.76	3.98	-5.41
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CN(C2CC2)N=N1	REAL250004715889	0	35	0.0	-16.95	300.95	0.71	-16.24
CC1=CC=C(F)C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715890	0	35	0.0	-11.93	294.69	3.59	-8.34
CC(=O)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715892	0	29	0.0	-12.55	260.58	-0.32	-12.87
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC1(F)F	REAL250004715893	0	29	0.0	-13.11	258.32	1.38	-11.73
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1C=CCCC1	REAL250004715894	0	36	0.0	-9.50	285.19	2.68	-6.82
O=C1[C@H]2CCCN2S(=O)(=O)N1CC=C1CCOCC1	REAL250004715895	0	37	0.0	-11.24	298.43	1.15	-10.09
CC1=NN(C)C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715896	0	35	0.0	-13.07	290.44	1.00	-12.07
CC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=CC=C1F	REAL250004715897	0	35	0.0	-10.48	300.96	3.39	-7.09
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CSN=C1	REAL250004715898	0	28	0.0	-11.59	259.02	0.33	-11.26
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC2(CCC2)C1	REAL250004715899	0	39	0.0	-9.42	311.34	3.59	-5.83
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC2(CC2)C1	REAL250004715900	0	36	0.0	-9.70	294.27	3.12	-6.58
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1CCCCC1	REAL250004715901	0	41	0.0	-9.34	316.70	3.61	-5.73
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1CCOCC1	REAL250004715902	0	39	0.0	-11.11	308.04	1.22	-9.89
CN1C=NN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715903	0	31	0.0	-17.44	265.26	1.85	-15.59
CCN(C)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715904	0	35	0.0	-17.47	292.68	0.36	-17.11
CCN(CC)C(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715905	0	38	0.0	-18.14	312.79	1.27	-16.87
O=C1[C@H]2CCCN2S(=O)(=O)N1CCCC1CCCC1	REAL250004715906	0	41	0.0	-9.58	321.73	3.82	-5.76
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1C=CCCCC1	REAL250004715907	0	39	0.0	-8.88	292.28	3.07	-5.81
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=CC=NC=C1	REAL250004715908	0	33	0.0	-18.18	290.51	0.96	-17.22
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=COC=N1	REAL250004715909	0	30	0.0	-16.03	273.12	-2.54	-18.57
N#CSCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715910	0	27	0.0	-12.56	259.10	0.55	-12.01
CCC(C)C(=O)OCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715911	0	37	0.0	-13.57	302.23	2.25	-11.32
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1COCCO1	REAL250004715912	0	37	0.0	-11.79	301.40	-0.30	-12.09
CC1(CCCN2C(=O)[C@H]3CCCN3S2(=O)=O)CC1	REAL250004715913	0	38	0.0	-9.75	305.62	3.15	-6.60
CC1(C)CC1CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715914	0	38	0.0	-9.58	307.66	3.14	-6.44
CCC1=CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NO1	REAL250004715915	0	34	0.0	-13.99	292.99	1.62	-12.37
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC(CO)CO1	REAL250004715916	0	37	0.0	-14.11	301.84	-2.71	-16.82
CCC1=NN=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715917	0	33	0.0	-16.36	288.17	-3.61	-19.97
CC1=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)N(C)N=C1	REAL250004715918	0	35	0.0	-12.09	282.94	0.98	-11.11
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CC2(CC2F)C1	REAL250004715919	0	36	0.0	-12.15	301.23	3.22	-8.93
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004715920	0	35	0.0	-14.25	301.67	2.35	-11.90
CC1CCC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715921	0	38	0.0	-9.41	295.04	2.88	-6.53
CCOC(=O)OCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715922	0	35	0.0	-14.09	301.51	1.73	-12.36
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=CC=NC=C1	REAL250004715923	0	33	0.0	-18.18	290.51	0.96	-17.22
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1=NOC=C1	REAL250004715924	0	30	0.0	-16.56	272.93	0.13	-16.43
CC1=CN(C)C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715925	0	35	0.0	-15.03	291.23	1.79	-13.24
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)N=C1	REAL250004715926	0	31	0.0	-12.55	275.56	0.85	-11.70
CC(CCN1C(=O)[C@H]2CCCN2S1(=O)=O)C(F)F	REAL250004715927	0	34	0.0	-11.81	286.18	1.93	-9.88
COCCOCCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715928	0	39	0.0	-13.62	325.17	-0.27	-13.89
CCCCC(O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715929	0	38	0.0	-10.58	309.01	-0.42	-11.00
CC1CCOC1CCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715930	0	39	0.0	-10.90	307.10	1.15	-9.75
CC(C)CCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715931	0	41	0.0	-11.39	328.25	2.46	-8.93
CCCC(CCC)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715932	0	43	0.0	-9.06	329.48	3.73	-5.33
CCC(C)CC(C)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715933	0	43	0.0	-9.08	327.22	3.85	-5.23
CCCCC(=O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715934	0	36	0.0	-16.35	301.63	2.16	-14.19
CC1=CC=C(C(=O)CN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715935	0	34	0.0	-15.34	299.63	1.73	-13.61
O=C(CN1C(=O)[C@H]2CCCN2S1(=O)=O)C1CCCO1	REAL250004715936	0	35	0.0	-19.67	294.83	1.23	-18.44
CC(C)OC(=O)OCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715937	0	35	0.0	-14.59	295.95	1.42	-13.17
C=CCSCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715938	0	30	0.0	-10.25	270.90	1.48	-8.77
CC(C)CSCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715939	0	35	0.0	-10.05	297.19	2.29	-7.76
CCCOCCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715940	0	35	0.0	-11.56	289.18	1.17	-10.39
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004715941	0	30	0.0	-13.07	264.21	0.67	-12.40
COC1=CC=C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C=N1	REAL250004715942	0	35	0.0	-12.16	301.55	-0.62	-12.78
COC1=CC=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715943	0	35	0.0	-14.05	293.74	1.36	-12.69
CC1=CN=C(F)C(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C1	REAL250004715944	0	34	0.0	-14.96	289.74	1.67	-13.29
CC1=CC(F)=NC=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715945	0	34	0.0	-15.73	290.44	1.70	-14.03
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1=NC=CS1	REAL250004715946	0	28	0.0	-12.26	259.37	-0.17	-12.43
CC1=NC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=C(C)O1	REAL250004715947	0	34	0.0	-14.56	289.44	-1.19	-15.75
CC1=NSC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=N1	REAL250004715948	0	30	0.0	-12.64	276.07	-0.03	-12.67
CCCCC(=O)OCN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715949	0	37	0.0	-13.82	306.41	2.50	-11.32
CCCC(O)CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715950	0	35	0.0	-10.62	287.55	-1.20	-11.82
O=C1[C@H]2CCCN2S(=O)(=O)N1CCC1CCCOC1	REAL250004715951	0	39	0.0	-10.47	307.94	1.23	-9.24
CC1CCC(CCN2C(=O)[C@H]3CCCN3S2(=O)=O)O1	REAL250004715952	0	39	0.0	-10.91	313.97	1.56	-9.35
CN1C=C(CCN2C(=O)[C@H]3CCCN3S2(=O)=O)N=N1	REAL250004715953	0	34	0.0	-17.11	292.88	-0.07	-17.18
CC1(C)CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)=NO1	REAL250004715954	0	36	0.0	-17.76	301.03	0.87	-16.89
C=C1CC(CN2C(=O)[C@H]3CCCN3S2(=O)=O)C1	REAL250004715955	0	33	0.0	-9.92	275.47	2.29	-7.63
CC1=NC=CN=C1CN1C(=O)[C@H]2CCCN2S1(=O)=O	REAL250004715956	0	33	0.0	-13.41	274.18	-0.32	-13.73
O=C1[C@H]2CCCN2S(=O)(=O)N1CC1CCC=CCCC1	REAL250004715957	0	42	0.0	-9.65	312.29	3.61	-6.04
CC(C)(C)C1=NC(CN2C(=O)CCS2(=O)=O)=NO1	REAL250004715958	0	33	0.0	-18.63	287.95	0.17	-18.46
O=C1CCS(=O)(=O)N1CCOC1=CC=C(Cl)C=C1	REAL250004715959	0	30	0.0	-15.40	278.57	3.39	-12.01
CC1=CC=C(OCCN2C(=O)CCS2(=O)=O)C=C1	REAL250004715960	0	33	0.0	-16.84	283.22	3.52	-13.32
CC1=CC=CC(OCCN2C(=O)CCS2(=O)=O)=C1	REAL250004715961	0	33	0.0	-16.46	283.25	3.54	-12.92
CC1=CC=CC=C1OCCN1C(=O)CCS1(=O)=O	REAL250004715962	0	33	0.0	-15.78	281.40	3.60	-12.18
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CCOC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004715964	0	35	0.0	-19.77	306.20	3.02	-16.75
O=C1CCS(=O)(=O)N1CC1=COC(C2=CC=CC=C2)=N1	REAL250004715965	0	32	0.0	-18.36	291.18	1.21	-17.15
O=C(CN1C(=O)CCS1(=O)=O)NCC1=CC=CS1	REAL250004715966	0	30	0.0	-19.18	284.66	0.48	-18.70
CCN1C(C)=CC(C(=O)CN2C(=O)CCS2(=O)=O)=C1C	REAL250004715967	0	38	0.0	-21.71	321.72	4.38	-17.33
CC(C#N)(NC(=O)CN1C(=O)CCS1(=O)=O)C1CC1	REAL250004715968	0	34	0.0	-24.49	294.75	0.50	-23.99
CCOC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004715969	0	35	0.0	-19.77	306.20	3.02	-16.75
O=C1CCS(=O)(=O)N1CC1=NC=C(C2=CC=CC=C2)O1	REAL250004715970	0	32	0.0	-20.42	289.37	1.29	-19.13
COC1=CC=C(OCCN2C(=O)CCS2(=O)=O)C=C1	REAL250004715971	0	34	0.0	-17.04	291.34	2.16	-14.88
CC1=CC=C(C)C(OCCN2C(=O)CCS2(=O)=O)=C1	REAL250004715972	0	36	0.0	-15.87	302.80	4.26	-11.61
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CC1=CC(C(=O)CN2C(=O)CCS2(=O)=O)=C(C)N1C	REAL250004715976	0	35	0.0	-22.16	299.98	3.51	-18.65
CCC1=CC=CC(NC(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004715977	0	36	0.0	-20.61	311.52	2.71	-17.90
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COC(=O)C1=C(C)OC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004715979	0	32	0.0	-17.75	292.10	2.42	-15.33
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1F	REAL250004715980	0	30	0.0	-16.45	267.97	2.20	-14.25
COC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004715981	0	29	0.0	-18.19	272.13	1.71	-16.48
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CC1=CC(C)=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004715983	0	37	0.0	-19.98	309.09	4.67	-15.31
CC1=CC(C)=C(C(=O)CN2C(=O)CCS2(=O)=O)C(C)=C1	REAL250004715984	0	37	0.0	-17.75	318.24	4.75	-13.00
CC1=CC(NC(=O)CN2C(=O)CCS2(=O)=O)=NO1	REAL250004715985	0	29	0.0	-22.28	264.44	0.45	-21.83
CC(C)(C)NC(=O)NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004715986	0	36	0.0	-30.58	303.66	-0.36	-30.94
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CCCC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004715988	0	37	0.0	-19.23	319.44	5.00	-14.23
COCCCNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004715989	0	33	0.0	-21.77	289.46	-1.81	-23.58
CCC1=CC=CC(OCCN2C(=O)CCS2(=O)=O)=C1	REAL250004715990	0	36	0.0	-16.30	304.74	4.31	-11.99
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CN1C=CC(C(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004715992	0	29	0.0	-21.16	264.94	2.56	-18.60
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O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)S1	REAL250004715994	0	23	0.0	-13.93	241.45	2.50	-11.43
O=C1CCS(=O)(=O)N1CC1=COC(C2=CC=CS2)=N1	REAL250004715995	0	29	0.0	-19.04	282.10	0.15	-18.89
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CN(C(=O)CN1C(=O)CCS1(=O)=O)C1CCCCC1	REAL250004715998	0	39	0.0	-20.28	310.42	2.83	-17.45
CCN(C(=O)CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1	REAL250004715999	0	36	0.0	-21.07	309.93	3.79	-17.28
CC1CCCN(C(=O)CN2C(=O)CCS2(=O)=O)C1	REAL250004716000	0	36	0.0	-20.06	293.05	2.07	-17.99
CC1CN(C(=O)CN2C(=O)CCS2(=O)=O)CC(C)O1	REAL250004716001	0	37	0.0	-20.28	305.77	0.54	-19.74
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CC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716004	0	34	0.0	-19.90	294.10	4.00	-15.90
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COC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716006	0	32	0.0	-20.55	284.35	2.10	-18.45
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COC1=CC=C(F)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716009	0	30	0.0	-14.22	260.45	3.46	-10.76
CC1=CC=CC(C)=C1OCCN1C(=O)CCS1(=O)=O	REAL250004716010	0	36	0.0	-16.22	303.60	4.38	-11.84
CC(=O)C1=CC=CC=C1OCCN1C(=O)CCS1(=O)=O	REAL250004716011	0	35	0.0	-21.08	295.58	5.14	-15.94
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CC1CCCC(C)N1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716013	0	39	0.0	-18.91	297.19	2.24	-16.67
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CCNC(=O)NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716015	0	30	0.0	-31.33	269.84	-1.40	-32.73
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CC1CCC(NC(=O)CN2C(=O)CCS2(=O)=O)CC1	REAL250004716017	0	39	0.0	-19.13	313.17	2.09	-17.04
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COC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716021	0	32	0.0	-16.95	288.68	3.45	-13.50
COC1=CC=CC=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716022	0	32	0.0	-22.80	282.38	3.35	-19.45
CC1=NC2=CC=CC=C2N=C1CN1C(=O)CCS1(=O)=O	REAL250004716023	0	33	0.0	-19.00	281.66	1.79	-17.21
CC1=CC=C(C)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716024	0	32	0.0	-16.33	269.18	4.36	-11.97
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CC(C)C(C)(C#N)NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716026	0	36	0.0	-26.18	300.30	0.28	-25.90
CCOC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716027	0	33	0.0	-13.34	273.20	4.34	-9.00
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O=C1CCS(=O)(=O)N1CC1=CC=C(F)C=C1Cl	REAL250004716029	0	26	0.0	-12.45	244.02	3.33	-9.12
CCOC1=CC=C(OCCN2C(=O)CCS2(=O)=O)C=C1	REAL250004716030	0	37	0.0	-16.84	313.19	3.09	-13.75
CC(C)C(C)NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716031	0	35	0.0	-21.09	292.12	0.68	-20.41
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CC1=CC=C(C)C(C(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716033	0	34	0.0	-18.52	292.36	4.14	-14.38
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COC(=O)CNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716036	0	29	0.0	-20.96	267.62	-1.52	-22.48
CC1CCCCN1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716037	0	36	0.0	-20.45	286.43	2.08	-18.37
CC1CCCCC1NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716038	0	39	0.0	-18.99	311.68	2.33	-16.66
C=C(C)CN(CC)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716039	0	36	0.0	-20.86	306.65	2.59	-18.27
CC1=CC=C(CNC(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716040	0	36	0.0	-20.82	315.60	2.05	-18.77
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O=C1CCS(=O)(=O)N1CC1=NN=C(C2=CC=CC=C2)O1	REAL250004716042	0	31	0.0	-20.85	285.96	-1.22	-22.07
N#CC1(NC(=O)CN2C(=O)CCS2(=O)=O)CCCCC1	REAL250004716043	0	37	0.0	-27.52	307.26	0.79	-26.73
O=C1CCS(=O)(=O)N1CCCC1=CC=CC=C1	REAL250004716044	0	32	0.0	-15.48	277.18	4.33	-11.15
COC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716045	0	30	0.0	-15.83	261.71	2.12	-13.71
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CCC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716047	0	34	0.0	-19.33	297.94	4.22	-15.11
N#CC1=C(NC(=O)CN2C(=O)CCS2(=O)=O)SC=C1	REAL250004716048	0	28	0.0	-19.44	278.16	0.76	-18.68
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CC(C)CNC(=O)NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716052	0	36	0.0	-30.85	310.22	0.12	-30.73
CCCNC(=O)NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716053	0	33	0.0	-31.21	291.34	-0.64	-31.85
COC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716054	0	32	0.0	-20.55	284.35	2.10	-18.45
CCOC(=O)C1=C(CN2C(=O)CCS2(=O)=O)OC=C1	REAL250004716055	0	32	0.0	-18.53	281.46	3.16	-15.37
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CC1=CC(C)=CC(OCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716057	0	36	0.0	-17.20	304.63	4.18	-13.02
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CC1CC(C)CN(C(=O)CN2C(=O)CCS2(=O)=O)C1	REAL250004716063	0	39	0.0	-19.56	313.86	2.64	-16.92
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CCC1CCCCN1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716065	0	39	0.0	-20.36	305.12	2.70	-17.66
CC1=CC=CC(NC(=O)CN2C(=O)CCS2(=O)=O)=C1C	REAL250004716066	0	36	0.0	-21.16	304.13	2.71	-18.45
CC1=CC=C(NC(=O)CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716067	0	36	0.0	-21.32	306.74	2.49	-18.83
COC1=CC=CC(NC(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716068	0	34	0.0	-24.25	297.84	0.57	-23.68
CC1=CC=CC(NC(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716069	0	33	0.0	-20.89	289.75	1.95	-18.94
CC1=CC=CC(C)=C1NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716070	0	36	0.0	-20.32	308.65	2.99	-17.33
O=C(CN1C(=O)CCS1(=O)=O)NCC1=CC=CO1	REAL250004716071	0	30	0.0	-21.67	274.95	-0.50	-22.17
O=C1CCS(=O)(=O)N1CC1=NC(C2=CC=CC=C2)=NO1	REAL250004716072	0	31	0.0	-19.24	285.32	1.44	-17.80
CC1=CC(C)=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716073	0	32	0.0	-14.71	276.79	4.10	-10.61
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N#CC1=CC=C(NC(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716075	0	31	0.0	-22.61	289.18	1.68	-20.93
O=C(CN1C(=O)CCS1(=O)=O)NC1CCCCCC1	REAL250004716076	0	39	0.0	-19.53	308.56	1.46	-18.07
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004716077	0	30	0.0	-21.22	283.22	3.45	-17.77
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=CS1	REAL250004716078	0	25	0.0	-20.26	245.70	1.90	-18.36
CC1=CC=CC=C1NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716079	0	33	0.0	-20.96	287.13	2.16	-18.80
CC1=CC=C(NC(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716080	0	33	0.0	-21.17	289.75	1.95	-19.22
O=C(CN1C(=O)CCS1(=O)=O)NCC1CCCCC1	REAL250004716081	0	39	0.0	-20.72	316.29	1.78	-18.94
CCC1=CC=C(NC(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716082	0	36	0.0	-20.96	311.50	2.71	-18.25
COC1=CC=C(NC(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716083	0	34	0.0	-22.44	297.85	0.57	-21.87
N#CC1=CC=CC(NC(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716084	0	31	0.0	-24.93	289.21	1.67	-23.26
O=C(CN1C(=O)CCS1(=O)=O)N1CCC2=CC=CC=C21	REAL250004716085	0	34	0.0	-22.01	288.64	3.14	-18.87
N#CC1(NC(=O)CN2C(=O)CCS2(=O)=O)CCCC1	REAL250004716086	0	34	0.0	-24.97	294.22	0.46	-24.51
CC1=CC=C(C)C(NC(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716087	0	36	0.0	-21.10	307.56	2.79	-18.31
O=C(CN1C(=O)CCS1(=O)=O)NC1CCCC1	REAL250004716088	0	33	0.0	-19.79	279.17	0.47	-19.32
CC1=CC=C(NC(=O)CN2C(=O)CCS2(=O)=O)C(C)=C1	REAL250004716089	0	36	0.0	-21.00	307.55	2.79	-18.21
O=C(CN1C(=O)CCS1(=O)=O)NCC1CCCO1	REAL250004716090	0	34	0.0	-20.30	291.58	-1.34	-21.64
O=C1CCS(=O)(=O)N1CCSC1=CC=C(F)C=C1	REAL250004716091	0	30	0.0	-15.49	281.08	4.06	-11.43
CCC1=CC=CC=C1NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716092	0	36	0.0	-20.44	307.06	2.94	-17.50
CSC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716093	0	30	0.0	-14.84	274.11	3.81	-11.03
COC(=O)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716094	0	32	0.0	-18.36	286.99	3.48	-14.88
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O=C1CCS(=O)(=O)N1CC1=CC=CC=C1Cl	REAL250004716096	0	26	0.0	-16.44	244.64	3.58	-12.86
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C=C1Cl	REAL250004716097	0	26	0.0	-12.14	254.35	3.78	-8.36
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C(Cl)=C1	REAL250004716098	0	26	0.0	-13.32	264.17	3.79	-9.53
O=C1CCS(=O)(=O)N1CC1=C(F)C=CC=C1Cl	REAL250004716099	0	26	0.0	-15.48	245.94	3.19	-12.29
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=C(Cl)C=C1	REAL250004716100	0	28	0.0	-18.60	271.77	3.30	-15.30
CN(CC1=CC=CO1)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716101	0	33	0.0	-21.57	293.28	1.60	-19.97
O=C1CCS(=O)(=O)N1CC1=C(Cl)C=CC=C1Cl	REAL250004716102	0	26	0.0	-13.13	246.41	3.80	-9.33
O=C1CCS(=O)(=O)N1CC1=CC=CC([N+](=O)[O-])=C1	REAL250004716103	0	28	0.0	-17.82	260.48	3.49	-14.33
CN(C(=O)CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1	REAL250004716104	0	33	0.0	-23.37	290.28	2.95	-20.42
O=C1CCS(=O)(=O)N1CC1=NC(C2=CC=CS2)=NO1	REAL250004716105	0	28	0.0	-19.22	276.23	0.45	-18.77
O=C1CCS(=O)(=O)N1CC1=NC2=CC=CC=C2O1	REAL250004716106	0	28	0.0	-20.93	256.75	-0.22	-21.15
O=C1CCS(=O)(=O)N1CCCOC1=CC=CC=C1	REAL250004716107	0	33	0.0	-16.84	285.86	3.13	-13.71
O=C1CCS(=O)(=O)N1CCCOC1=CC=C(F)C=C1	REAL250004716108	0	33	0.0	-16.61	292.27	3.20	-13.41
CC1=CC=CC=C1CNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716109	0	36	0.0	-19.23	311.56	2.18	-17.05
CC1=CSC(=O)N1CCN1C(=O)CCS1(=O)=O	REAL250004716110	0	29	0.0	-20.96	268.13	1.29	-19.67
NC1=NC(CN2C(=O)CCS2(=O)=O)=NC(N)=N1	REAL250004716111	0	27	0.0	-19.46	249.52	0.24	-19.22
CCCCN1N=NN=C1CN1C(=O)CCS1(=O)=O	REAL250004716112	0	33	0.0	-18.75	283.63	1.35	-17.40
CN1C(Cl)=CN=C1CN1C(=O)CCS1(=O)=O	REAL250004716113	0	26	0.0	-16.28	246.07	1.62	-14.66
CC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)S1	REAL250004716114	0	28	0.0	-20.21	267.53	2.71	-17.50
CC1=CC(C(=O)CN2C(=O)CCS2(=O)=O)=C(C)S1	REAL250004716115	0	31	0.0	-19.47	285.02	3.37	-16.10
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=C(F)C=C1F	REAL250004716116	0	28	0.0	-22.00	266.00	2.92	-19.08
O=C1CCS(=O)(=O)N1CC1=NN=NN1C1=CC=CC=C1	REAL250004716117	0	31	0.0	-20.00	278.54	1.96	-18.04
CCCCCNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716118	0	35	0.0	-21.19	298.78	0.68	-20.51
CCCCCCNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716119	0	38	0.0	-21.17	320.28	1.46	-19.71
CCCCCC(C)NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716120	0	41	0.0	-20.98	340.04	2.48	-18.50
O=C1CCS(=O)(=O)N1CC1=NOC(C2=CC=CO2)=C1	REAL250004716121	0	29	0.0	-18.60	272.16	2.01	-16.59
O=C1CCS(=O)(=O)N1CC1=CC(=O)N2C=CC=CC2=N1	REAL250004716122	0	31	0.0	-25.31	279.31	2.58	-22.73
O=C(CN1C(=O)CCS1(=O)=O)N1CCNC(=O)C1	REAL250004716123	0	31	0.0	-22.74	269.61	-2.45	-25.19
COC(=O)CCNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716124	0	32	0.0	-27.64	289.75	-0.86	-28.50
CCCN(CCC)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716125	0	38	0.0	-19.42	315.58	2.89	-16.53
CC1=CC=C(C)C(OCCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716126	0	39	0.0	-16.90	327.34	4.55	-12.35
CC1=CC(C)=CC(OCCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716127	0	39	0.0	-17.13	328.68	4.47	-12.66
CCCN1N=NN=C1CN1C(=O)CCS1(=O)=O	REAL250004716128	0	30	0.0	-18.93	262.14	0.57	-18.36
COC1=CC=C(OCCCN2C(=O)CCS2(=O)=O)C=C1	REAL250004716129	0	37	0.0	-17.79	315.35	2.42	-15.37
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004716130	0	28	0.0	-19.00	261.44	2.85	-16.15
O=C1CCS(=O)(=O)N1CC1=CC=CC(F)=C1F	REAL250004716131	0	26	0.0	-17.24	239.26	2.85	-14.39
CC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C(C)=C1	REAL250004716132	0	34	0.0	-18.76	292.34	4.13	-14.63
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1	REAL250004716133	0	28	0.0	-21.08	254.83	2.77	-18.31
O=C1CCS(=O)(=O)N1CC1=C(Cl)SN=N1	REAL250004716134	0	21	0.0	-15.24	223.28	-0.09	-15.33
CC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716135	0	31	0.0	-19.56	276.45	3.46	-16.10
CC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716136	0	34	0.0	-19.90	294.10	4.00	-15.90
O=C1CCS(=O)(=O)N1CC1=NC(C2=CSC=C2)=NO1	REAL250004716137	0	28	0.0	-18.80	275.53	0.33	-18.47
COC1=CC=C(Cl)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716138	0	30	0.0	-13.56	270.77	3.90	-9.66
CCCCNC(=O)NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716139	0	36	0.0	-31.04	312.84	0.13	-30.91
O=C1CCS(=O)(=O)N1CC1=NOC(C2=CC=CS2)=C1	REAL250004716140	0	29	0.0	-17.50	281.48	3.00	-14.50
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004716141	0	30	0.0	-26.26	283.24	3.45	-22.81
O=C1CCS(=O)(=O)N1CC1=NOC(C2=CC=CC=C2)=N1	REAL250004716142	0	31	0.0	-19.03	285.48	1.39	-17.64
O=C1CCS(=O)(=O)N1CC1=NOC(C2=CC=CS2)=N1	REAL250004716143	0	28	0.0	-19.13	275.98	0.37	-18.76
O=C1CCS(=O)(=O)N1CC1=CC=C(C(F)(F)F)C=C1	REAL250004716144	0	29	0.0	-13.94	272.64	3.78	-10.16
NC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716145	0	30	0.0	-19.69	268.41	-0.44	-20.13
CC(C)(C)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716146	0	38	0.0	-14.11	310.11	5.10	-9.01
COC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716147	0	30	0.0	-13.86	254.04	3.40	-10.46
CC(=O)NC1=NC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716148	0	29	0.0	-19.95	275.36	-0.24	-20.19
CC(C)N(C(=O)CN1C(=O)CCS1(=O)=O)C(C)C	REAL250004716149	0	38	0.0	-18.60	304.65	2.44	-16.16
CCOC1=CC=C(OCCN2C(=O)CCS2(=O)=O)C=C1	REAL250004716150	0	37	0.0	-16.84	313.19	3.09	-13.75
N#CC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716151	0	27	0.0	-16.06	253.04	3.20	-12.86
CN(C)C1=NC(N)=NC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716152	0	33	0.0	-19.88	290.40	3.37	-16.51
COC(=O)C1=C(CN2C(=O)CCS2(=O)=O)C=CO1	REAL250004716153	0	29	0.0	-21.09	268.55	1.69	-19.40
O=C1CCS(=O)(=O)N1CCOC1=CC=CC=C1Cl	REAL250004716154	0	30	0.0	-16.48	277.87	3.42	-13.06
CC(C)(C)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716155	0	38	0.0	-14.11	310.11	5.10	-9.01
O=C1CCS(=O)(=O)N1CC1=NOC(C2=CC=CC=C2)=C1	REAL250004716156	0	32	0.0	-17.99	289.39	3.87	-14.12
N#CC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716157	0	27	0.0	-19.11	248.94	3.42	-15.69
CN1C=CC=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716158	0	29	0.0	-19.89	259.32	2.31	-17.58
CC1CCN(C(=O)CN2C(=O)CCS2(=O)=O)CC1	REAL250004716159	0	36	0.0	-19.87	293.04	2.08	-17.79
CN(CC1=CC=CC=C1)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716160	0	36	0.0	-21.42	311.65	3.46	-17.96
COC1=CC=C(OC)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716161	0	34	0.0	-15.60	283.50	2.69	-12.91
COC1=CC=C(C)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716162	0	33	0.0	-13.90	275.44	4.07	-9.83
O=C1CCS(=O)(=O)N1CC1=CC=C(C(F)(F)F)C=C1	REAL250004716163	0	29	0.0	-13.94	272.64	3.78	-10.16
O=C1CCS(=O)(=O)N1CC1=CC(=O)N2C=CSC2=N1	REAL250004716164	0	28	0.0	-22.97	270.97	1.82	-21.15
C=CCN(CC=C)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716165	0	34	0.0	-19.55	299.33	2.52	-17.03
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N#CC1=C2C=CC=CN2C=C1CN1C(=O)CCS1(=O)=O	REAL250004716167	0	31	0.0	-21.02	278.26	5.08	-15.94
CC1=NN(C)C(NC(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716168	0	33	0.0	-24.36	290.64	0.53	-23.83
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O=C1CCS(=O)(=O)N1CC1=CN(C2=CC=CC=C2)N=C1	REAL250004716170	0	33	0.0	-16.93	293.25	3.99	-12.94
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O=C1CCS(=O)(=O)N1CC1=CC=CC2=CC=CN=C21	REAL250004716172	0	31	0.0	-15.82	265.53	4.33	-11.49
CC1CN(C(=O)CN2C(=O)CCS2(=O)=O)CCO1	REAL250004716173	0	34	0.0	-22.10	284.36	-0.19	-22.29
CC1=NOC(NC(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716174	0	29	0.0	-26.04	267.39	-0.09	-26.13
CC1=NOC([N-]C(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716174	1	28	-1.0	-59.52	263.87	-1.81	-61.33
O=C(CN1C(=O)CCS1(=O)=O)NC1=NOC=C1	REAL250004716175	0	26	0.0	-22.50	242.51	-0.38	-22.88
N#CC1=CC=C(F)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716176	0	27	0.0	-16.60	253.74	3.17	-13.43
N#CC1=CC=C(CN2C(=O)CCS2(=O)=O)C(F)=C1	REAL250004716177	0	27	0.0	-15.72	253.02	3.41	-12.31
CN1C(=O)C=C(CN2C(=O)CCS2(=O)=O)N(C)C1=O	REAL250004716178	0	32	0.0	-19.13	268.04	0.71	-18.42
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1OC(F)F	REAL250004716179	0	30	0.0	-14.33	263.79	3.65	-10.68
CCCC1=NC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716180	0	31	0.0	-15.64	284.06	2.02	-13.62
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)N=C1	REAL250004716181	0	25	0.0	-14.73	244.21	1.44	-13.29
COC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716182	0	32	0.0	-16.95	288.68	3.45	-13.50
CC(C)CC1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716183	0	33	0.0	-17.31	287.24	0.25	-17.06
O=C1CCS(=O)(=O)N1CC1=CSC(C2=CC=CO2)=N1	REAL250004716184	0	29	0.0	-19.80	281.88	1.61	-18.19
O=C1CCS(=O)(=O)N1CC1=CN2C=CC=NC2=N1	REAL250004716185	0	28	0.0	-26.42	256.32	3.85	-22.57
CC1=CC(C(=O)CN2C(=O)CCS2(=O)=O)=C(C)N1	REAL250004716186	0	32	0.0	-20.09	282.40	1.96	-18.13
CC1=NN(C)C(Cl)=C1CN1C(=O)CCS1(=O)=O	REAL250004716187	0	29	0.0	-15.17	265.33	1.47	-13.70
COC(=O)C1=C(CN2C(=O)CCS2(=O)=O)OC=C1	REAL250004716188	0	29	0.0	-19.68	264.05	1.81	-17.87
CC(C)(C)C1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716189	0	33	0.0	-17.54	287.71	0.02	-17.52
O=C1CCS(=O)(=O)N1CC1=NOC(C2=CSC=C2)=N1	REAL250004716190	0	28	0.0	-18.64	275.95	0.28	-18.36
CCCCC1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716191	0	33	0.0	-17.28	290.48	0.56	-16.72
CCCC1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716192	0	30	0.0	-17.41	268.98	-0.22	-17.63
CCC1=NC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716193	0	28	0.0	-16.22	262.47	1.25	-14.97
O=C(CN1C(=O)CCS1(=O)=O)NC(C1CC1)C1CC1	REAL250004716194	0	37	0.0	-18.46	308.71	2.69	-15.77
CC(C)C1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716195	0	30	0.0	-17.64	268.30	-0.53	-18.17
O=C1CCS(=O)(=O)N1CC1=CN2C=CC=CC2=N1	REAL250004716196	0	29	0.0	-21.52	261.40	3.29	-18.23
O=C1CCS(=O)(=O)N1CC1=NN=NN1C1CC1	REAL250004716197	0	28	0.0	-19.73	252.63	0.38	-19.35
O=C1CCS(=O)(=O)N1CC1=NC(C2=CC=CO2)=NO1	REAL250004716198	0	28	0.0	-21.14	266.80	-0.53	-21.67
O=C1CCS(=O)(=O)N1CC1=NOC(C2=CC=CO2)=N1	REAL250004716199	0	28	0.0	-21.20	266.87	-0.63	-21.83
CC1=NC(CN2C(=O)CCS2(=O)=O)=NC2=CC=CC=C21	REAL250004716200	0	33	0.0	-21.73	289.13	2.69	-19.04
CC1=CC=CN2C=C(CN3C(=O)CCS3(=O)=O)N=C12	REAL250004716201	0	32	0.0	-21.43	282.85	3.89	-17.54
O=C1CCS(=O)(=O)N1CC1=NC=CN1C(F)F	REAL250004716202	0	26	0.0	-16.81	239.85	1.26	-15.55
COC(=O)C1=C(C)C=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716203	0	32	0.0	-18.37	290.03	2.29	-16.08
O=C1CCS(=O)(=O)N1CC1=CC=C([N+](=O)[O-])C=C1	REAL250004716204	0	28	0.0	-15.73	260.40	3.49	-12.24
CC(C)(C)C1=CN=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716205	0	34	0.0	-18.26	292.91	0.27	-17.99
O=C1CCS(=O)(=O)N1CC1=CC=C(F)C2=CC=CN=C12	REAL250004716206	0	31	0.0	-14.49	271.10	4.37	-10.12
CC(C)(C)C1=NN=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716207	0	33	0.0	-21.01	288.13	-2.37	-23.38
CC1=CC=C(OCCCN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716208	0	39	0.0	-17.19	324.26	4.35	-12.84
NC(=O)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716209	0	30	0.0	-21.84	266.72	-0.41	-22.25
O=C1CCS(=O)(=O)N1CCOC1=CC=CC(F)=C1	REAL250004716210	0	30	0.0	-17.32	268.23	2.91	-14.41
CCCCC1=NC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716211	0	34	0.0	-15.61	305.56	2.80	-12.81
O=C1CCS(=O)(=O)N1CC1=C(Cl)C=CC=C1Cl	REAL250004716212	0	26	0.0	-13.13	246.41	3.80	-9.33
COC1=C(C)C=NC(CN2C(=O)CCS2(=O)=O)=C1C	REAL250004716213	0	35	0.0	-16.05	291.56	1.75	-14.30
COC1=CC=C(C=O)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716214	0	32	0.0	-19.89	277.03	3.12	-16.77
O=C1CCS(=O)(=O)N1CC1=NN(C2=CC=CC=C2)N=C1	REAL250004716215	0	32	0.0	-19.01	288.95	2.57	-16.44
CC(C)C1=NC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716216	0	31	0.0	-15.94	282.28	1.81	-14.13
CC1=CC=C(SCCN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716217	0	36	0.0	-16.41	313.07	5.19	-11.22
CCCCCCCCCCN1C(=O)CCS1(=O)=O	REAL250004716218	0	43	0.0	-13.86	346.26	5.99	-7.87
CCCCCCCCCCN1C(=O)CCS1(=O)=O	REAL250004716219	0	43	0.0	-13.86	346.26	5.99	-7.87
CCCCCCCCCN1C(=O)CCS1(=O)=O	REAL250004716220	0	40	0.0	-13.86	324.77	5.21	-8.65
O=C1CCS(=O)(=O)N1CC1=CC=CC([N+](=O)[O-])=C1	REAL250004716221	0	28	0.0	-17.82	260.48	3.49	-14.33
CC1=C(CN2C(=O)CCS2(=O)=O)C=CC=C1[N+](=O)[O-]	REAL250004716222	0	31	0.0	-19.09	269.80	4.22	-14.87
CN1C=CC(CN2C(=O)CCS2(=O)=O)=CC1=O	REAL250004716223	0	29	0.0	-22.89	257.97	1.57	-21.32
CC1=CC=C(C)C(C(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716224	0	34	0.0	-18.52	292.36	4.14	-14.38
CC(C)OC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716225	0	36	0.0	-15.65	301.49	3.67	-11.98
CN(CC(F)(F)F)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716226	0	29	0.0	-22.90	267.99	0.78	-22.12
CC(C)CN(C(=O)CN1C(=O)CCS1(=O)=O)C1CC1	REAL250004716227	0	39	0.0	-18.82	314.88	3.09	-15.73
CC(C)CC(C)N(C)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716228	0	41	0.0	-21.11	326.88	3.37	-17.74
CC(NC(=O)CN1C(=O)CCS1(=O)=O)C(=O)N(C)C	REAL250004716229	0	36	0.0	-22.39	306.96	-1.44	-23.83
CCN(CCC#N)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716230	0	33	0.0	-24.70	293.20	1.85	-22.85
CC(C)(C)CCNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716231	0	38	0.0	-21.06	311.02	0.78	-20.28
O=C1CCS(=O)(=O)N1CCOCC(F)(F)F	REAL250004716232	0	26	0.0	-16.80	247.06	0.80	-16.00
N#CC1=CC=CC(OCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716233	0	31	0.0	-18.44	282.68	3.26	-15.18
COC1=CC=CC=C1OCCN1C(=O)CCS1(=O)=O	REAL250004716234	0	34	0.0	-18.95	291.09	2.73	-16.22
CCN(CC(C)C#N)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716235	0	36	0.0	-22.98	307.59	2.33	-20.65
CC1=CC=CC=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716236	0	31	0.0	-18.85	270.96	3.46	-15.39
CCCCOCCNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716237	0	39	0.0	-21.57	332.74	0.00	-21.57
COC(=O)C1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716238	0	32	0.0	-20.61	280.28	3.50	-17.11
C=C(Br)CN1C(=O)CCS1(=O)=O	REAL250004716239	0	20	0.0	-13.50	204.28	1.05	-12.45
O=C1CCS(=O)(=O)N1CC1=CC=C(OC(F)F)C=C1	REAL250004716240	0	30	0.0	-17.10	273.15	2.36	-14.74
CN(C)C(=O)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716241	0	36	0.0	-22.06	304.35	2.67	-19.39
N#CC1=CC=CC=C1OCCN1C(=O)CCS1(=O)=O	REAL250004716242	0	31	0.0	-20.73	282.07	3.29	-17.44
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C=C1Cl	REAL250004716243	0	26	0.0	-12.14	254.35	3.78	-8.36
O=C1CCS(=O)(=O)N1CC1=NOC(C2CC2)=N1	REAL250004716244	0	28	0.0	-19.10	257.61	-0.13	-19.23
O=C1CCS(=O)(=O)N1CCCOCC(F)(F)F	REAL250004716245	0	29	0.0	-17.80	270.87	1.02	-16.78
CCCC1=NC(CN2C(=O)CCS2(=O)=O)=NO1	REAL250004716246	0	30	0.0	-18.70	269.07	-0.16	-18.86
O=C1CCS(=O)(=O)N1CCCN1CCOC1=O	REAL250004716247	0	31	0.0	-24.76	272.28	0.65	-24.11
O=C1CCS(=O)(=O)N1CC1=NN=C(C2CC2)O1	REAL250004716248	0	28	0.0	-21.49	257.68	-2.62	-24.11
CC(C)C1=NC(CN2C(=O)CCS2(=O)=O)=NO1	REAL250004716249	0	30	0.0	-18.48	268.30	-0.32	-18.80
CCCCC1=NC(CN2C(=O)CCS2(=O)=O)=NO1	REAL250004716250	0	33	0.0	-18.43	290.48	0.63	-17.80
CCCC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716251	0	35	0.0	-14.11	298.31	5.00	-9.11
CC(C)CCC1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716252	0	36	0.0	-17.16	308.04	1.08	-16.08
O=C1CCS(=O)(=O)N1CC1=CC=C2OCCOC2=C1	REAL250004716253	0	32	0.0	-16.87	276.74	1.98	-14.89
O=C1CCS(=O)(=O)N1CC1=CC=CC2=C1OCCO2	REAL250004716254	0	32	0.0	-15.11	269.34	3.03	-12.08
CC1=CC(CN2C(=O)CCS2(=O)=O)=C(C)S1	REAL250004716255	0	29	0.0	-16.02	262.06	3.49	-12.53
CC1=CC=CC=C1OCCCN1C(=O)CCS1(=O)=O	REAL250004716256	0	36	0.0	-16.80	305.94	3.89	-12.91
O=C1CCS(=O)(=O)N1CC1=CC=C(N2C=CC=N2)C=C1	REAL250004716257	0	33	0.0	-18.45	292.26	3.99	-14.46
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=C2CCCC2=C1	REAL250004716258	0	35	0.0	-20.11	300.62	4.69	-15.42
COC1=CC=C(C)C=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716259	0	35	0.0	-23.83	303.53	4.02	-19.81
O=C1CCS(=O)(=O)N1CC1=NN(C2=CC=CC=C2)C=C1	REAL250004716260	0	33	0.0	-19.80	293.41	3.89	-15.91
O=C1CCS(=O)(=O)N1CC1=CC=CC(OC(F)F)=C1	REAL250004716261	0	30	0.0	-16.56	271.47	2.40	-14.16
CC(=O)NC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716262	0	33	0.0	-19.28	288.57	1.72	-17.56
CC(C)CC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716263	0	38	0.0	-13.99	315.07	5.47	-8.52
CN1C2=CC=CC=C2N=C1CN1C(=O)CCS1(=O)=O	REAL250004716264	0	32	0.0	-20.71	277.24	3.21	-17.50
CC(C)C1=NN=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716265	0	30	0.0	-19.90	268.83	-2.91	-22.81
COC(=O)C1=COC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716266	0	29	0.0	-19.98	272.49	1.64	-18.34
O=C1CCS(=O)(=O)N1CC1=NN=C2CCCN12	REAL250004716267	0	29	0.0	-22.92	250.96	2.40	-20.52
O=C(CN1C(=O)CCS1(=O)=O)NC1CCOCC1	REAL250004716268	0	34	0.0	-21.56	287.49	-1.34	-22.90
CC(C)C1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716269	0	37	0.0	-19.11	315.20	4.70	-14.41
O=C1CCS(=O)(=O)N1CC1=CN2C=C(Cl)C=CC2=N1	REAL250004716270	0	29	0.0	-18.43	278.12	3.80	-14.63
CC1=CC(C)=C(CN2C(=O)CCS2(=O)=O)C(C)=C1	REAL250004716271	0	35	0.0	-13.27	274.44	4.58	-8.69
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=C(Cl)S1	REAL250004716272	0	25	0.0	-18.33	262.70	2.51	-15.82
COCCS(=O)(=O)CCCN1C(=O)CCS1(=O)=O	REAL250004716273	0	35	0.0	-25.49	314.55	-1.96	-27.45
CC1=CC(C(=O)CN2C(=O)CCS2(=O)=O)=C(C)S1	REAL250004716274	0	31	0.0	-19.47	285.02	3.37	-16.10
O=C1CCS(=O)(=O)N1CC1=NC=CN1CC(F)(F)F	REAL250004716275	0	29	0.0	-18.62	269.80	2.39	-16.23
N#CC1=CC(F)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716276	0	27	0.0	-17.50	255.31	3.49	-14.01
CCOC(=O)CN(C)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716277	0	35	0.0	-26.04	308.68	1.76	-24.28
CC1=CC=CC2=NC(CN3C(=O)CCS3(=O)=O)=CN21	REAL250004716278	0	32	0.0	-21.40	282.01	3.81	-17.59
N#CCOC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716279	0	31	0.0	-18.88	282.92	2.83	-16.05
CC1=CC(C)=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716280	0	32	0.0	-14.71	276.79	4.10	-10.61
O=C1CCS(=O)(=O)N1CC1=NC=C(C2=CC=CS2)O1	REAL250004716281	0	29	0.0	-19.57	281.23	0.40	-19.17
O=C1CCS(=O)(=O)N1CC1=C(F)C=CC=C1[N+](=O)[O-]	REAL250004716282	0	28	0.0	-19.92	248.64	3.82	-16.10
COC1=CC=C(COCCN2C(=O)CCS2(=O)=O)C=C1	REAL250004716283	0	37	0.0	-17.94	316.90	2.68	-15.26
COCCC1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716284	0	31	0.0	-17.75	281.15	-1.92	-19.67
O=C(CN1C(=O)CCS1(=O)=O)NCC1CCC1	REAL250004716285	0	33	0.0	-21.04	282.52	0.42	-20.62
O=C1CCS(=O)(=O)N1CC1=CSC(C2=COC=C2)=N1	REAL250004716286	0	29	0.0	-17.36	282.38	1.58	-15.78
CNC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716287	0	33	0.0	-19.91	290.34	1.06	-18.85
O=C(CN1C(=O)CCS1(=O)=O)OCC1=CC=CC=C1	REAL250004716288	0	32	0.0	-19.71	290.42	3.98	-15.73
CC1=NC2=CC=CC=C2C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716289	0	34	0.0	-20.59	290.71	4.03	-16.56
CCC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716290	0	32	0.0	-13.63	275.13	4.26	-9.37
O=C1CCS(=O)(=O)N1CC1=CC(C2=CC=CC=C2)=NO1	REAL250004716291	0	32	0.0	-18.35	289.39	3.95	-14.40
CS(=O)(=O)CCCN1C(=O)CCS1(=O)=O	REAL250004716292	0	28	0.0	-26.38	259.41	-1.91	-28.29
CC(C)C1=CN=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716293	0	31	0.0	-19.44	273.87	-0.23	-19.67
O=C(CN1C(=O)CCS1(=O)=O)OCC1=CC=CC=C1	REAL250004716294	0	32	0.0	-19.71	290.42	3.98	-15.73
O=C1CCS(=O)(=O)N1CC1=NOC2=C1CCCC2	REAL250004716295	0	32	0.0	-18.43	268.75	2.81	-15.62
O=C1CCS(=O)(=O)N1CCC1=CC2=CC=CC=C2C=C1	REAL250004716296	0	35	0.0	-16.20	301.79	5.80	-10.40
O=C1CCS(=O)(=O)N1CC1=CC=C2CCCC2=C1	REAL250004716297	0	33	0.0	-14.24	277.73	4.73	-9.51
CC1=CC=CC(C)=C1OCCCN1C(=O)CCS1(=O)=O	REAL250004716298	0	39	0.0	-16.46	327.61	4.67	-11.79
O=C1CCS(=O)(=O)N1CC1=CC=CC2=CC=CC=C21	REAL250004716299	0	32	0.0	-17.74	273.17	5.29	-12.45
CC(C)N1C=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716300	0	32	0.0	-18.46	277.60	1.86	-16.60
CC1=CC=CC(CNC(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716301	0	36	0.0	-19.43	315.83	2.05	-17.38
CNC(=O)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716302	0	33	0.0	-22.12	288.66	1.09	-21.03
CCOC(C)C1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716303	0	34	0.0	-19.14	301.77	-1.11	-20.25
CC1=CC=CC2=NC(CN3C(=O)CCS3(=O)=O)=CN21	REAL250004716304	0	32	0.0	-21.40	282.01	3.81	-17.59
CCOC(=O)CCCCN1C(=O)CCS1(=O)=O	REAL250004716305	0	34	0.0	-17.53	294.59	3.04	-14.49
CC1=CC=CC(C)=C1CN1C(=O)CCS1(=O)=O	REAL250004716306	0	32	0.0	-12.16	250.76	4.02	-8.14
N#CC1=CC=C(OCCCN2C(=O)CCS2(=O)=O)C=C1	REAL250004716307	0	34	0.0	-18.67	306.67	3.54	-15.13
O=C1CCS(=O)(=O)N1CC1=CC2=CC=CC=C2C=C1	REAL250004716308	0	32	0.0	-14.96	278.16	5.08	-9.88
CCOC(=O)CCCCCN1C(=O)CCS1(=O)=O	REAL250004716309	0	37	0.0	-18.94	316.09	3.82	-15.12
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1OC(F)F	REAL250004716310	0	30	0.0	-14.33	263.79	3.65	-10.68
O=C1CCS(=O)(=O)N1CC1=CC=C(F)C(F)=C1	REAL250004716311	0	26	0.0	-14.63	244.96	2.94	-11.69
O=C1CCS(=O)(=O)N1CC1=CC=CC(Cl)=N1	REAL250004716312	0	25	0.0	-17.20	245.91	1.39	-15.81
CC1=NOC(CCCN2C(=O)CCS2(=O)=O)=N1	REAL250004716313	0	30	0.0	-18.71	268.96	-0.08	-18.79
O=C(CN1C(=O)CCS1(=O)=O)NC1CCSC1=O	REAL250004716314	0	30	0.0	-29.90	280.11	-0.81	-30.71
O=C1CCS(=O)(=O)N1CC1=CC=NC(Cl)=C1	REAL250004716315	0	25	0.0	-14.87	244.50	1.49	-13.38
O=C1CCS(=O)(=O)N1CC1=CC=CC(OC(F)F)=C1	REAL250004716316	0	30	0.0	-16.56	271.47	2.40	-14.16
O=C1CCS(=O)(=O)N1CCCOCC(F)(F)F	REAL250004716317	0	29	0.0	-17.80	270.87	1.02	-16.78
CC1=CC(C(=O)CN2C(=O)CCS2(=O)=O)=CC(C)=C1F	REAL250004716318	0	34	0.0	-20.16	301.77	4.11	-16.05
O=C1CCS(=O)(=O)N1CCOCC1CCCO1	REAL250004716319	0	34	0.0	-18.28	284.57	0.87	-17.41
CN1C=C(C(=O)CN2C(=O)CCS2(=O)=O)C=N1	REAL250004716320	0	28	0.0	-21.27	260.06	0.69	-20.58
O=C1CCS(=O)(=O)N1CC1=NC(CC(F)(F)F)=NO1	REAL250004716321	0	27	0.0	-18.46	266.48	-0.70	-19.16
CC1=NC(C)=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004716322	0	28	0.0	-14.83	251.79	1.45	-13.38
O=C1CCS(=O)(=O)N1CC1=CC(Cl)=CC=C1Cl	REAL250004716323	0	26	0.0	-14.89	261.37	4.09	-10.80
CC1=C(C)SC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716324	0	28	0.0	-17.71	261.11	1.29	-16.42
O=C1CCS(=O)(=O)N1CCC1=CC=C2OCCC2=C1	REAL250004716325	0	34	0.0	-16.68	291.78	3.38	-13.30
CCOC1=CC=CC=C1OCCN1C(=O)CCS1(=O)=O	REAL250004716326	0	37	0.0	-18.80	312.94	3.65	-15.15
COC1=CC=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716327	0	29	0.0	-16.67	261.20	-0.57	-17.24
CNC(=O)CC1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716328	0	31	0.0	-25.39	285.69	-3.62	-29.01
COC1=CC=CC(CCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716329	0	36	0.0	-16.95	306.89	3.63	-13.32
COCC1=NC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716330	0	29	0.0	-17.45	274.74	-0.47	-17.92
C#CCN1CCN(C(=O)CN2C(=O)CCS2(=O)=O)CC1	REAL250004716331	0	37	0.0	-20.48	313.87	0.26	-20.22
O=C1CCS(=O)(=O)N1CC1=CC=C([N+](=O)[O-])C=C1F	REAL250004716332	0	28	0.0	-15.94	260.46	3.71	-12.23
CCOC1=CC=C(CN2C(=O)CCS2(=O)=O)N=C1	REAL250004716333	0	32	0.0	-16.58	280.48	1.14	-15.44
CS(=O)(=O)CCCN1C(=O)CCS1(=O)=O	REAL250004716334	0	28	0.0	-26.38	259.41	-1.91	-28.29
CC1=CC=CC=C1CCCN1C(=O)CCS1(=O)=O	REAL250004716335	0	35	0.0	-15.10	294.09	4.85	-10.25
COC(C)C1=NC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716336	0	32	0.0	-16.47	294.67	0.26	-16.21
COC(C)C1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716337	0	31	0.0	-19.20	279.91	-2.07	-21.27
CCOCCNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716338	0	33	0.0	-21.77	289.74	-1.58	-23.35
COC1=CC=C(Cl)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716339	0	30	0.0	-13.56	270.77	3.90	-9.66
O=C1CCS(=O)(=O)N1CC#CC1=CC=C(Cl)C=C1	REAL250004716340	0	28	0.0	-16.48	278.80	4.79	-11.69
CC1=CC(C(=O)CN2C(=O)CCS2(=O)=O)=CC=C1F	REAL250004716341	0	31	0.0	-19.07	281.72	3.48	-15.59
O=C1CCS(=O)(=O)N1CC1=CC(F)=CC=C1F	REAL250004716342	0	26	0.0	-14.85	239.34	2.86	-11.99
CC(=O)OC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716343	0	32	0.0	-19.29	289.47	4.01	-15.28
O=C1CCS(=O)(=O)N1CC1=CC=C(F)C=C1F	REAL250004716344	0	26	0.0	-13.98	238.65	3.11	-10.87
CC1=C(CN2C(=O)CCS2(=O)=O)C2=CC=CC=C2C=C1	REAL250004716345	0	35	0.0	-14.65	279.57	5.36	-9.29
O=C1CCS(=O)(=O)N1CC1=NN(C2CCCC2)C=C1	REAL250004716346	0	36	0.0	-17.84	298.67	3.06	-14.78
O=C1CCS(=O)(=O)N1CC1=CC=CC2=NSN=C21	REAL250004716347	0	27	0.0	-16.09	251.37	1.77	-14.32
COC1=COC(CN2C(=O)CCS2(=O)=O)=CC1=O	REAL250004716348	0	29	0.0	-24.64	264.55	0.81	-23.83
N#CC1=CC=CC(OCCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716349	0	34	0.0	-19.21	306.70	3.53	-15.68
COC(=O)C1=C(CN2C(=O)CCS2(=O)=O)C=CS1	REAL250004716350	0	29	0.0	-19.90	274.45	2.65	-17.25
CC1=NC(C)=C(C(=O)CN2C(=O)CCS2(=O)=O)O1	REAL250004716351	0	30	0.0	-20.78	272.02	-0.94	-21.72
CCC1=NOC(C)=C1CN1C(=O)CCS1(=O)=O	REAL250004716352	0	31	0.0	-14.60	260.15	2.44	-12.16
COC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004716353	0	29	0.0	-17.22	280.56	2.64	-14.58
O=C1CCS(=O)(=O)N1CC1=CC2=CC=CC=C2O1	REAL250004716354	0	29	0.0	-18.04	262.40	3.29	-14.75
N#CC1=CC=C(F)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716355	0	27	0.0	-17.43	255.35	3.49	-13.94
O=C1CCS(=O)(=O)N1CC1=CN=C(Cl)S1	REAL250004716356	0	22	0.0	-15.22	236.02	0.54	-14.68
CC(C)(C#N)C1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716357	0	36	0.0	-21.54	295.70	4.42	-17.12
CCOC(=O)COCCN1C(=O)CCS1(=O)=O	REAL250004716358	0	32	0.0	-20.76	283.86	1.88	-18.88
COC1=NC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716359	0	29	0.0	-14.84	251.73	0.79	-14.05
N#CC1=CC(CN2C(=O)CCS2(=O)=O)=CC=C1F	REAL250004716360	0	27	0.0	-16.29	258.91	3.25	-13.04
CN1N=CC(CN2C(=O)CCS2(=O)=O)=C1C(F)(F)F	REAL250004716361	0	29	0.0	-17.06	268.32	1.48	-15.58
COC1=CC(CN2C(=O)CCS2(=O)=O)=CC=N1	REAL250004716362	0	29	0.0	-15.83	259.81	-0.47	-16.30
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1Cl	REAL250004716363	0	30	0.0	-15.23	277.77	2.67	-12.56
O=C1CCS(=O)(=O)N1CCSC1=CC=CC=C1	REAL250004716364	0	30	0.0	-16.15	274.68	3.99	-12.16
CC(C)(C)OC1=CC=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716365	0	38	0.0	-14.65	310.81	2.92	-11.73
COC1=CC(C#N)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716366	0	31	0.0	-14.50	274.79	3.78	-10.72
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1Cl	REAL250004716367	0	30	0.0	-15.23	277.77	2.67	-12.56
CS(=O)(=O)CC1(CN2C(=O)CCS2(=O)=O)CC1	REAL250004716368	0	32	0.0	-25.00	271.72	-0.25	-25.25
O=C1CCS(=O)(=O)N1CC1CCS(=O)(=O)CC1	REAL250004716369	0	32	0.0	-21.98	269.79	-1.05	-23.03
O=C1CCS(=O)(=O)N1CC#CC1=CC=C(F)C=C1	REAL250004716370	0	28	0.0	-16.74	268.49	4.34	-12.40
CCC(CC)N1C=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716371	0	38	0.0	-17.85	315.43	3.40	-14.45
COC1=CC=C(C#N)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716372	0	31	0.0	-15.99	274.78	3.79	-12.20
O=C1CCS(=O)(=O)N1CCN1CCCS1(=O)=O	REAL250004716373	0	31	0.0	-25.98	277.94	-1.89	-27.87
O=C1CCS(=O)(=O)N1CC1=NOC(C2CCCCC2)=N1	REAL250004716374	0	37	0.0	-17.84	310.02	1.57	-16.27
COCC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716375	0	33	0.0	-15.32	287.39	2.55	-12.77
N#CC1=CC(CN2C(=O)CCS2(=O)=O)=CC=N1	REAL250004716376	0	26	0.0	-16.83	248.58	1.36	-15.47
COC(=O)CC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716377	0	35	0.0	-21.34	302.36	4.43	-16.91
O=C1CCS(=O)(=O)N1CCCCC(F)(F)F	REAL250004716378	0	28	0.0	-15.01	256.90	2.47	-12.54
CC(C)CSCCCN1C(=O)CCS1(=O)=O	REAL250004716379	0	35	0.0	-15.35	302.28	4.02	-11.33
O=C1CCS(=O)(=O)N1CC1=NC(C2CCCC2)=NO1	REAL250004716380	0	34	0.0	-17.65	291.36	0.68	-16.97
CC1=NC(CN2C(=O)CCS2(=O)=O)=C(C)S1	REAL250004716381	0	28	0.0	-15.93	254.27	1.31	-14.62
COC1=CC=CC(OCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716382	0	34	0.0	-18.37	291.34	2.17	-16.20
CN(CC1=CC=CC=C1)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716383	0	36	0.0	-21.42	311.65	3.46	-17.96
O=C1CCS(=O)(=O)N1CC1=C(C2CC2)ON=C1	REAL250004716384	0	29	0.0	-14.24	255.59	2.50	-11.74
O=C1CCS(=O)(=O)N1CC1=NN=C(C2CC2)N1C1CC1	REAL250004716385	0	36	0.0	-21.07	306.38	4.73	-16.34
CN(C)C(=O)OCCN1C(=O)CCS1(=O)=O	REAL250004716386	0	30	0.0	-18.82	262.46	0.39	-18.43
O=C1CCS(=O)(=O)N1CCCC1=CSC=C1	REAL250004716387	0	29	0.0	-14.82	267.37	3.25	-11.57
CC1=CC(F)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716388	0	29	0.0	-16.13	253.68	3.80	-12.33
O=C1CCS(=O)(=O)N1CC1=NC(Cl)=CC=C1Cl	REAL250004716389	0	25	0.0	-15.35	251.92	2.01	-13.34
COCC1=NC(CN2C(=O)CCS2(=O)=O)=NO1	REAL250004716390	0	28	0.0	-19.86	259.66	-2.64	-22.50
CC1(C)CCC(CN2C(=O)CCS2(=O)=O)CC1	REAL250004716391	0	38	0.0	-12.82	285.59	3.80	-9.02
O=C1CCS(=O)(=O)N1CC1=CC=CC(F)=C1Cl	REAL250004716392	0	26	0.0	-15.34	247.68	3.32	-12.02
O=C(CN1C(=O)CCS1(=O)=O)C1=CN=C2NC=CC=C12	REAL250004716393	0	31	0.0	-36.26	278.64	1.99	-34.27
O=C(CC1=CC=CC=C1)OCCN1C(=O)CCS1(=O)=O	REAL250004716394	0	35	0.0	-19.22	309.22	4.84	-14.38
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C=N1	REAL250004716395	0	25	0.0	-14.78	245.95	1.48	-13.30
COCC1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716396	0	28	0.0	-19.25	259.65	-2.62	-21.87
CC1=CC=CC(CCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716397	0	35	0.0	-15.32	298.79	4.99	-10.33
O=C1CCS(=O)(=O)N1CC1=CC2=CC=CC=C2S1	REAL250004716398	0	29	0.0	-15.64	271.31	4.32	-11.32
O=C1CCS(=O)(=O)N1CC1=CC=C2CCCC2=C1	REAL250004716399	0	33	0.0	-14.24	277.73	4.73	-9.51
O=C1CCS(=O)(=O)N1CC1=CC=C(CF)C=C1	REAL250004716400	0	29	0.0	-15.36	261.90	3.60	-11.76
O=C(CN1C(=O)CCS1(=O)=O)C1CCOCC1	REAL250004716401	0	32	0.0	-19.30	271.74	0.81	-18.49
O=C1CCS(=O)(=O)N1CC1=NN(C2=CC=CC=C2)C=N1	REAL250004716402	0	32	0.0	-22.01	288.36	4.44	-17.57
CC(C)C1=C(CN2C(=O)CCS2(=O)=O)N=CO1	REAL250004716403	0	31	0.0	-16.68	263.55	-0.53	-17.21
O=C1CCS(=O)(=O)N1CC1=CC=C(CO)C=C1	REAL250004716404	0	30	0.0	-16.70	266.73	0.11	-16.59
CCCC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716405	0	35	0.0	-14.11	298.31	5.00	-9.11
O=C1CCS(=O)(=O)N1CC1=CC=C2COCC2=C1	REAL250004716406	0	31	0.0	-14.70	268.29	2.12	-12.58
O=C1CCS(=O)(=O)N1CCCC1=CC=CC(F)=C1	REAL250004716407	0	32	0.0	-16.25	283.60	4.40	-11.85
N#CC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716408	0	27	0.0	-15.51	254.72	3.18	-12.33
CC(C)CN1N=CN=C1CN1C(=O)CCS1(=O)=O	REAL250004716409	0	34	0.0	-16.86	286.10	3.56	-13.30
O=C1CCS(=O)(=O)N1CCN1C=CC=CC1=O	REAL250004716410	0	29	0.0	-25.53	259.48	1.86	-23.67
COC(=O)C1=C(C)OC(CN2C(=O)CCS2(=O)=O)C1	REAL250004716411	0	34	0.0	-16.91	292.51	2.78	-14.13
CCCN1C(C)=NN=C1CN1C(=O)CCS1(=O)=O	REAL250004716412	0	34	0.0	-20.88	287.68	3.27	-17.61
O=C1CCS(=O)(=O)N1CC1=NC2=CC=CN=C2S1	REAL250004716413	0	27	0.0	-20.09	261.43	0.40	-19.69
O=C1CCS(=O)(=O)N1CC1=CSC(C2CC2)=N1	REAL250004716414	0	29	0.0	-16.70	270.89	2.01	-14.69
CC1=NC(CCN2C(=O)CCS2(=O)=O)=CS1	REAL250004716415	0	28	0.0	-17.27	261.93	1.28	-15.99
CC1=NOC(C)=C1CCN1C(=O)CCS1(=O)=O	REAL250004716416	0	31	0.0	-16.74	274.29	2.37	-14.37
O=C(CN1C(=O)CCS1(=O)=O)C1CCCCC1	REAL250004716417	0	34	0.0	-18.81	280.67	3.21	-15.60
O=C1CCS(=O)(=O)N1CC1=NC=C(Cl)C=C1Cl	REAL250004716418	0	25	0.0	-13.50	251.97	2.07	-11.43
N#CC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1F	REAL250004716419	0	27	0.0	-18.54	252.57	3.40	-15.14
O=C1CCS(=O)(=O)N1CCCSCC1=CC=CC=C1	REAL250004716420	0	36	0.0	-16.49	322.08	5.68	-10.81
COC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716421	0	30	0.0	-15.83	261.71	2.12	-13.71
N#CC1=CC=C(CN2C(=O)CCS2(=O)=O)N=C1	REAL250004716422	0	26	0.0	-16.59	250.09	1.39	-15.20
O=C1CCS(=O)(=O)N1CC1=NC=C(C2CC2)O1	REAL250004716423	0	29	0.0	-18.66	263.44	-0.06	-18.72
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1C#N	REAL250004716424	0	31	0.0	-17.89	281.91	2.53	-15.36
CC(C)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716425	0	34	0.0	-16.75	289.20	2.80	-13.95
N#CC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716426	0	29	0.0	-21.09	275.84	3.18	-17.91
CC(C)(C)C1CCC(CN2C(=O)CCS2(=O)=O)CC1	REAL250004716427	0	44	0.0	-12.19	309.07	4.64	-7.55
O=C1CCS(=O)(=O)N1CC1=CC=C(F)C=C1F	REAL250004716428	0	26	0.0	-13.98	238.65	3.11	-10.87
O=C(CCC1CCCC1)CN1C(=O)CCS1(=O)=O	REAL250004716429	0	37	0.0	-17.79	304.13	4.08	-13.71
O=C1CCS(=O)(=O)N1CC1=CC=C(C(F)F)C=C1	REAL250004716430	0	29	0.0	-15.96	268.09	3.71	-12.25
O=C1CCS(=O)(=O)N1CC1=NN=C(C(F)F)S1	REAL250004716431	0	24	0.0	-17.38	248.28	-0.15	-17.53
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1Cl	REAL250004716432	0	26	0.0	-16.44	244.64	3.58	-12.86
O=C1CCS(=O)(=O)N1CC1=CC=C(F)C=C1Cl	REAL250004716433	0	26	0.0	-12.45	244.02	3.33	-9.12
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1F	REAL250004716434	0	30	0.0	-16.45	267.97	2.20	-14.25
O=C1CCS(=O)(=O)N1CC1=CC(Cl)=CC=C1Cl	REAL250004716435	0	26	0.0	-14.89	261.37	4.09	-10.80
CSC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716436	0	30	0.0	-17.69	267.91	4.07	-13.62
CC1=CC=C(CCCN2C(=O)CCS2(=O)=O)C=C1	REAL250004716437	0	35	0.0	-15.27	298.79	5.00	-10.27
CCC1=NN=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004716438	0	27	0.0	-18.83	257.10	0.34	-18.49
O=C1CCS(=O)(=O)N1CC1=NN=NN1CC1CC1	REAL250004716439	0	31	0.0	-18.86	272.43	1.34	-17.52
CC(C)(C)OC(=O)NCCN1C(=O)CCS1(=O)=O	REAL250004716440	0	36	0.0	-18.74	300.99	-0.46	-19.20
CN(C)C1=CC(CN2C(=O)CCS2(=O)=O)=CC=N1	REAL250004716441	0	33	0.0	-15.88	282.65	2.66	-13.22
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716442	0	30	0.0	-15.32	263.40	2.08	-13.24
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)S1	REAL250004716443	0	23	0.0	-13.93	241.45	2.50	-11.43
O=C(CC1=CC=CC=C1)CN1C(=O)CCS1(=O)=O	REAL250004716444	0	31	0.0	-19.48	278.44	3.69	-15.79
O=C1CCS(=O)(=O)N1CC1=NC(C2CC2)=CS1	REAL250004716445	0	29	0.0	-16.54	269.40	2.00	-14.54
O=C(CN1C(=O)CCS1(=O)=O)C1CCC(F)(F)CC1	REAL250004716446	0	34	0.0	-20.52	292.03	3.33	-17.19
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716447	0	32	0.0	-14.11	270.69	4.03	-10.08
O=C1CCS(=O)(=O)N1CCC1=CC=CC=C1F	REAL250004716448	0	29	0.0	-17.00	261.25	3.58	-13.42
O=C1CCS(=O)(=O)N1CC1CC2(CC2)C(=O)O1	REAL250004716449	0	30	0.0	-21.19	261.87	3.02	-18.17
O=C(CN1C(=O)CCS1(=O)=O)C1=CSC=N1	REAL250004716450	0	24	0.0	-20.74	241.63	-0.01	-20.75
O=C1CCS(=O)(=O)N1CC1=NN=NN1CC(F)(F)F	REAL250004716451	0	27	0.0	-19.22	259.20	0.07	-19.15
O=C1CCS(=O)(=O)N1CC1=CC=C(F)C(Cl)=C1	REAL250004716452	0	26	0.0	-13.79	254.85	3.38	-10.41
O=C(CN1C(=O)CCS1(=O)=O)C1CC2CCC1C2	REAL250004716453	0	35	0.0	-18.71	283.13	3.58	-15.13
O=C1CCS(=O)(=O)N1CC1=C(F)C=CC=C1F	REAL250004716454	0	26	0.0	-16.50	236.53	2.95	-13.55
O=C1CCS(=O)(=O)N1CCOCC(F)(F)C(F)F	REAL250004716455	0	29	0.0	-15.50	272.87	1.66	-13.84
O=C1CCS(=O)(=O)N1CC1=C(F)C=CC=C1Cl	REAL250004716456	0	26	0.0	-15.48	245.94	3.19	-12.29
CNC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716457	0	33	0.0	-19.91	290.34	1.06	-18.85
O=C1CCS(=O)(=O)N1CC1=CC=CC(Cl)=C1F	REAL250004716458	0	26	0.0	-15.97	249.16	3.29	-12.68
O=C1CCS(=O)(=O)N1CC1=CC=C([N+](=O)[O-])C(F)=C1	REAL250004716459	0	28	0.0	-17.62	265.00	3.52	-14.10
O=C1CCS(=O)(=O)N1CC=CC1=CC=C(Cl)C=C1	REAL250004716460	0	30	0.0	-14.85	282.17	4.61	-10.24
N#CC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716461	0	27	0.0	-19.11	248.94	3.42	-15.69
CC1=NC(C)=C(C(=O)CN2C(=O)CCS2(=O)=O)O1	REAL250004716462	0	30	0.0	-20.78	272.02	-0.94	-21.72
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C(F)=C1	REAL250004716463	0	26	0.0	-14.00	254.85	3.39	-10.61
O=C1CCS(=O)(=O)N1CC1CCC2(CCCC2)O1	REAL250004716464	0	37	0.0	-15.48	293.24	2.84	-12.64
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C=C1F	REAL250004716465	0	26	0.0	-13.73	248.97	3.56	-10.17
O=C1CCS(=O)(=O)N1CC1=CC(F)=CC(F)=C1	REAL250004716466	0	26	0.0	-13.97	246.78	2.92	-11.05
CCC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716467	0	32	0.0	-15.95	266.59	4.35	-11.60
O=C1CCS(=O)(=O)N1CC1=CN=C(Cl)C=N1	REAL250004716468	0	24	0.0	-16.63	240.79	-0.48	-17.11
O=C1CCS(=O)(=O)N1CC1=CC(Cl)=CC=C1F	REAL250004716469	0	26	0.0	-14.36	249.59	3.30	-11.06
O=C1CCS(=O)(=O)N1CC1CCC(C(F)(F)F)CC1	REAL250004716470	0	35	0.0	-13.71	278.31	3.57	-10.14
COC(=O)C1=CC=CC=C1CCN1C(=O)CCS1(=O)=O	REAL250004716471	0	35	0.0	-18.58	298.52	4.60	-13.98
O=C1CCS(=O)(=O)N1CC1=NC=C(Cl)S1	REAL250004716472	0	22	0.0	-14.81	235.66	0.56	-14.25
CC1=CC(C#N)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716473	0	30	0.0	-17.40	268.02	4.11	-13.29
O=C1CCS(=O)(=O)N1CC1=CC(F)=CC=C1Cl	REAL250004716474	0	26	0.0	-15.31	251.02	3.65	-11.66
CC1=CC(F)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716475	0	29	0.0	-16.13	253.68	3.80	-12.33
CCCCCCC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716476	0	36	0.0	-17.90	304.42	3.82	-14.08
N#CC1=CC=C(CN2C(=O)CCS2(=O)=O)C(Cl)=C1	REAL250004716477	0	27	0.0	-14.17	258.37	3.66	-10.51
CCC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716478	0	32	0.0	-13.78	275.22	4.26	-9.52
O=C1CCS(=O)(=O)N1CCCCC1=CC=CC=C1	REAL250004716479	0	35	0.0	-15.08	298.68	5.11	-9.97
N#CC1=CC(Cl)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716480	0	27	0.0	-17.30	265.64	3.94	-13.36
CC1=CC=C(F)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716481	0	29	0.0	-16.37	254.17	3.76	-12.61
CC1=NOC(C)=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716482	0	30	0.0	-22.79	267.01	1.55	-21.24
O=C1CCS(=O)(=O)N1CC1=NC=C(Cl)N=C1Cl	REAL250004716483	0	24	0.0	-14.60	247.58	-0.17	-14.77
CN1C=C(CN2C(=O)CCS2(=O)=O)C(C(F)F)=N1	REAL250004716484	0	29	0.0	-20.80	270.43	1.67	-19.13
O=C(CN1C(=O)CCS1(=O)=O)C1CCCOC1	REAL250004716485	0	32	0.0	-17.60	271.74	0.84	-16.76
CC1=CC(Cl)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716486	0	29	0.0	-15.62	264.01	4.24	-11.38
CC(C)(C)OC(=O)CCCN1C(=O)CCS1(=O)=O	REAL250004716487	0	37	0.0	-17.85	306.34	3.36	-14.49
O=C1CCS(=O)(=O)N1CC1=CC2=CC=CN=C2C=C1	REAL250004716488	0	31	0.0	-16.82	273.18	3.18	-13.64
O=C1CCS(=O)(=O)N1CCSC1CCCCC1	REAL250004716489	0	36	0.0	-14.55	300.37	4.41	-10.14
O=C1CCS(=O)(=O)N1CC1=NC=NN1CCF	REAL250004716490	0	28	0.0	-17.10	253.05	2.00	-15.10
COC(=O)CC1(CN2C(=O)CCS2(=O)=O)CC1	REAL250004716491	0	32	0.0	-17.79	265.37	2.69	-15.10
COC1=CC=C(CN2C(=O)CCS2(=O)=O)N=N1	REAL250004716492	0	28	0.0	-18.49	256.26	-1.87	-20.36
COC(=O)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716493	0	32	0.0	-18.36	286.99	3.48	-14.88
CC(C)(C)N1N=CN=C1CN1C(=O)CCS1(=O)=O	REAL250004716494	0	34	0.0	-17.99	277.29	2.83	-15.16
COC(=O)C(C)(C)CCN1C(=O)CCS1(=O)=O	REAL250004716495	0	34	0.0	-18.05	284.88	2.23	-15.82
CC(C)(C)SCCN1C(=O)CCS1(=O)=O	REAL250004716496	0	32	0.0	-14.92	275.54	2.96	-11.96
O=C1CCS(=O)(=O)N1CC1=C(Cl)C=CS1	REAL250004716497	0	23	0.0	-13.97	237.88	2.39	-11.58
O=C1CCS(=O)(=O)N1CCCCC1CCOCC1	REAL250004716498	0	39	0.0	-15.27	310.80	2.88	-12.39
COCCSCCCN1C(=O)CCS1(=O)=O	REAL250004716499	0	33	0.0	-15.71	295.84	1.72	-13.99
C=CCN1CCC(N2C(=O)CCS2(=O)=O)C1=O	REAL250004716500	0	31	0.0	-20.77	268.68	1.08	-19.69
O=C1CCS(=O)(=O)N1CC1=CC=CC(Cl)=C1Cl	REAL250004716501	0	26	0.0	-14.45	256.99	3.72	-10.73
O=C(CN1C(=O)CCS1(=O)=O)C1CCC(F)(F)CC1	REAL250004716502	0	34	0.0	-20.52	292.03	3.33	-17.19
CC(C)N1N=CN=C1CN1C(=O)CCS1(=O)=O	REAL250004716503	0	31	0.0	-16.86	260.15	2.93	-13.93
O=C1CCS(=O)(=O)N1CC1=NN=CN1C1=CC=CC=C1	REAL250004716504	0	32	0.0	-20.32	284.70	5.09	-15.23
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C(Cl)=C1	REAL250004716505	0	29	0.0	-13.90	263.20	3.92	-9.98
O=C(CN1C(=O)CCS1(=O)=O)C1=NC=CS1	REAL250004716506	0	24	0.0	-19.37	241.97	0.05	-19.32
CC1=CC(CN2C(=O)CCS2(=O)=O)=CC=C1C#N	REAL250004716507	0	30	0.0	-14.84	272.20	3.71	-11.13
COC(=O)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716508	0	31	0.0	-19.39	284.77	1.55	-17.84
COC(=O)C1=CC=CN=C1CN1C(=O)CCS1(=O)=O	REAL250004716509	0	31	0.0	-20.78	278.41	1.81	-18.97
COC(=O)CCC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716510	0	30	0.0	-18.97	273.89	1.51	-17.46
CCOC(=O)C(C)(C)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716511	0	36	0.0	-26.16	308.79	3.60	-22.56
O=C1CCS(=O)(=O)N1CC1=CC=C(C(F)(F)F)C=N1	REAL250004716512	0	28	0.0	-15.06	268.34	1.98	-13.08
CCC1=CC=CC=C1CCN1C(=O)CCS1(=O)=O	REAL250004716513	0	35	0.0	-14.52	289.79	4.68	-9.84
O=C1CCS(=O)(=O)N1CC1=NC=NN1C1=CC=CC=C1	REAL250004716514	0	32	0.0	-18.90	283.27	4.26	-14.64
CCCC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716515	0	37	0.0	-19.23	319.44	5.00	-14.23
CC(C)(C#N)CCCCN1C(=O)CCS1(=O)=O	REAL250004716516	0	35	0.0	-18.53	293.29	3.39	-15.14
COC1=CC(Cl)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716517	0	30	0.0	-12.83	270.78	3.91	-8.92
COC1=CC=C(Cl)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716518	0	30	0.0	-16.89	274.11	2.87	-14.02
CC1(C)CC2=CC=CC(CN3C(=O)CCS3(=O)=O)=C2O1	REAL250004716519	0	37	0.0	-14.39	299.31	5.31	-9.08
CCOC(=O)CCC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716520	0	33	0.0	-18.76	295.75	2.42	-16.34
O=C(CC1=CC=CC=C1)CN1C(=O)CCS1(=O)=O	REAL250004716521	0	31	0.0	-19.48	278.44	3.69	-15.79
CC(C)(C(=O)CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1	REAL250004716522	0	37	0.0	-20.19	307.65	4.40	-15.79
O=C(CN1C(=O)CCS1(=O)=O)C1(C2=CC=CC=C2)CC1	REAL250004716523	0	35	0.0	-19.78	307.78	4.87	-14.91
O=C1CCS(=O)(=O)N1CC1CCC2(CC1)OCCO2	REAL250004716524	0	38	0.0	-15.56	297.09	1.78	-13.78
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)N=C1Cl	REAL250004716525	0	25	0.0	-15.67	253.76	1.84	-13.83
O=C(CN1C(=O)CCS1(=O)=O)C1CCCCCC1	REAL250004716526	0	37	0.0	-18.66	292.15	3.61	-15.05
O=C1CCS(=O)(=O)N1CC1=CC=CC(Cl)=C1Cl	REAL250004716527	0	26	0.0	-14.45	256.99	3.72	-10.73
O=C1CCS(=O)(=O)N1CCCC1CCOCC1	REAL250004716528	0	36	0.0	-14.98	289.30	2.10	-12.88
CC(C)(C)OCCCCN1C(=O)CCS1(=O)=O	REAL250004716529	0	38	0.0	-15.02	307.10	2.48	-12.54
CC(C)(C)C1=CC(CN2C(=O)CCS2(=O)=O)=NO1	REAL250004716530	0	34	0.0	-17.06	292.54	2.83	-14.23
CCCN1N=CN=C1CN1C(=O)CCS1(=O)=O	REAL250004716531	0	31	0.0	-17.06	267.96	2.64	-14.42
O=C1CCS(=O)(=O)N1CC1=CC=CC(C(F)F)=C1	REAL250004716532	0	29	0.0	-16.93	266.39	3.76	-13.17
O=C1CCS(=O)(=O)N1CCC1CS(=O)(=O)C1	REAL250004716533	0	29	0.0	-21.61	263.12	-1.50	-23.11
CCCCCCCCCN1C(=O)CCS1(=O)=O	REAL250004716534	0	40	0.0	-13.86	324.77	5.21	-8.65
CCS(=O)(=O)CCCCCN1C(=O)CCS1(=O)=O	REAL250004716535	0	37	0.0	-25.34	323.87	0.53	-24.81
O=C1CCS(=O)(=O)N1CC1CC2(CCC2)C(=O)O1	REAL250004716536	0	33	0.0	-22.25	277.74	3.18	-19.07
O=C(CN1C(=O)CCS1(=O)=O)C1CCOCC1	REAL250004716537	0	32	0.0	-19.30	271.74	0.81	-18.49
N#CC1(NC(=O)CN2C(=O)CCS2(=O)=O)CCC1	REAL250004716538	0	31	0.0	-28.01	279.25	-0.22	-28.23
COC(=O)C(C)(C)C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716539	0	33	0.0	-26.31	286.93	2.68	-23.63
COC1=NC(C)=CC(C)=C1CN1C(=O)CCS1(=O)=O	REAL250004716540	0	35	0.0	-15.24	286.61	2.14	-13.10
O=C1CCS(=O)(=O)N1CC1=CC=C(C(F)(F)F)C=N1	REAL250004716541	0	28	0.0	-15.06	268.34	1.98	-13.08
CC1=C(CCN2C(=O)CCS2(=O)=O)SC=N1	REAL250004716542	0	28	0.0	-15.99	259.66	1.29	-14.70
O=C1CCS(=O)(=O)N1CC1CCCS(=O)(=O)C1	REAL250004716543	0	32	0.0	-22.30	270.37	-1.06	-23.36
O=C1CCS(=O)(=O)N1CC[C@@H](O)C1=CC=CC=C1	REAL250004716544	0	33	0.0	-16.12	284.47	1.19	-14.93
O=C(CN1C(=O)CCS1(=O)=O)C1=CN=CC=N1	REAL250004716545	0	26	0.0	-20.11	246.32	-0.69	-20.80
COC1=NC=CC=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716546	0	31	0.0	-25.97	279.91	0.80	-25.17
O=C(COC1=CC=CC=C1)CN1C(=O)CCS1(=O)=O	REAL250004716547	0	32	0.0	-22.55	287.36	3.58	-18.97
CN1N=NC=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716548	0	27	0.0	-20.91	250.34	-0.69	-21.60
CCC(C)(C)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716549	0	41	0.0	-14.02	324.33	5.57	-8.45
CN1N=CC(C(=O)CN2C(=O)CCS2(=O)=O)=N1	REAL250004716550	0	27	0.0	-20.86	254.38	-0.89	-21.75
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1C(F)(F)F	REAL250004716551	0	29	0.0	-17.42	262.01	3.94	-13.48
O=C1CCS(=O)(=O)N1CC1=CC2=CC=CC=C2N=C1	REAL250004716552	0	31	0.0	-16.74	273.48	3.16	-13.58
O=C1CCS(=O)(=O)N1CC1=NN(CC(F)(F)F)N=N1	REAL250004716553	0	27	0.0	-20.78	267.44	-0.17	-20.95
CCN1N=NC(C)=C1CN1C(=O)CCS1(=O)=O	REAL250004716554	0	31	0.0	-16.68	259.62	0.66	-16.02
COC(=O)C1=CSC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716555	0	28	0.0	-19.05	274.69	0.45	-18.60
CCN1N=C(C)C(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716556	0	31	0.0	-17.30	267.21	0.56	-16.74
CC1=CC=C(C)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716557	0	32	0.0	-16.33	269.18	4.36	-11.97
O=C1CCS(=O)(=O)N1CC1=NN=C(C2CC2)S1	REAL250004716558	0	28	0.0	-18.96	266.92	1.20	-17.76
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1Cl	REAL250004716559	0	26	0.0	-16.44	244.64	3.58	-12.86
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C=C1Cl	REAL250004716560	0	26	0.0	-12.14	254.35	3.78	-8.36
O=C1CCS(=O)(=O)N1CCC=CC1=CC=CC=C1	REAL250004716561	0	33	0.0	-15.47	286.94	4.84	-10.63
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C=C1	REAL250004716562	0	26	0.0	-13.60	250.63	3.30	-10.30
COC1=CC(CN2C(=O)CCS2(=O)=O)=CC=C1Cl	REAL250004716563	0	30	0.0	-14.55	277.79	2.67	-11.88
CCN1N=C(C)C(C(=O)CN2C(=O)CCS2(=O)=O)=N1	REAL250004716564	0	33	0.0	-20.43	294.80	0.53	-19.90
COC1=CC=NC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716565	0	28	0.0	-18.50	256.48	-1.49	-19.99
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1[N+](=O)[O-]	REAL250004716566	0	28	0.0	-21.53	253.57	3.48	-18.05
O=C1CCS(=O)(=O)N1CCC1=CC=C(Cl)C=C1	REAL250004716567	0	29	0.0	-14.44	272.62	4.07	-10.37
O=C1CCS(=O)(=O)N1CC1CCCCC1(F)F	REAL250004716568	0	32	0.0	-15.08	256.08	2.98	-12.10
CC(C)C1=NN=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004716569	0	30	0.0	-18.52	277.92	0.94	-17.58
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)N=C1	REAL250004716570	0	25	0.0	-14.73	244.21	1.44	-13.29
O=C1CCS(=O)(=O)N1CC1=CC=CN=C1Cl	REAL250004716571	0	25	0.0	-16.49	236.82	1.41	-15.08
CCC1=NC(C)=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716572	0	31	0.0	-17.48	268.76	-0.28	-17.76
CCCC1=NC(C)=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716573	0	34	0.0	-17.10	290.26	0.49	-16.61
CC1(CN2C(=O)CCS2(=O)=O)CC1(Cl)Cl	REAL250004716574	0	26	0.0	-13.84	249.04	2.80	-11.04
N#CC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716575	0	27	0.0	-16.06	253.04	3.20	-12.86
N#CC1=CC=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004716576	0	24	0.0	-15.67	245.20	2.43	-13.24
O=C(CCC1CCCCO1)CN1C(=O)CCS1(=O)=O	REAL250004716577	0	38	0.0	-19.58	314.21	2.63	-16.95
COC(=O)CN1C=C(CN2C(=O)CCS2(=O)=O)N=N1	REAL250004716578	0	31	0.0	-27.59	286.00	0.27	-27.32
CC1=CC=CC(Cl)=C1CN1C(=O)CCS1(=O)=O	REAL250004716579	0	29	0.0	-12.63	248.12	3.93	-8.70
O=C1CCS(=O)(=O)N1CCSCC1=CC=CC=C1	REAL250004716580	0	33	0.0	-16.11	300.58	4.88	-11.23
CC1=NSC(C)=C1CN1C(=O)CCS1(=O)=O	REAL250004716581	0	28	0.0	-13.20	240.85	1.79	-11.41
CC(C)(CC(=O)CN1C(=O)CCS1(=O)=O)C1CC1	REAL250004716582	0	37	0.0	-17.75	295.12	3.86	-13.89
O=C1CCS(=O)(=O)N1CC1=CC(Br)=NO1	REAL250004716583	0	22	0.0	-15.72	231.13	0.85	-14.87
CC(CN1C(=O)CCS1(=O)=O)C1CCCCC1	REAL250004716584	0	38	0.0	-12.80	286.42	4.02	-8.78
CCC1=CC=C(CN2C(=O)CCS2(=O)=O)N=C1	REAL250004716585	0	31	0.0	-16.28	271.98	2.37	-13.91
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COC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716587	0	33	0.0	-14.68	281.82	2.87	-11.81
CC1=NC(C(C)C)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716588	0	37	0.0	-17.93	304.46	3.66	-14.27
O=C(CN1C(=O)CCS1(=O)=O)C1CCS(=O)(=O)C1	REAL250004716589	0	31	0.0	-28.07	281.99	-1.38	-29.45
COC(CC1=CC=CC=C1)CN1C(=O)CCS1(=O)=O	REAL250004716590	0	36	0.0	-14.66	296.95	4.11	-10.55
CC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716591	0	31	0.0	-17.84	274.94	3.30	-14.54
CC(=O)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716592	0	31	0.0	-20.19	273.47	3.22	-16.97
CC(C)OC(CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1	REAL250004716593	0	39	0.0	-13.89	319.03	5.01	-8.88
CCCOC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716594	0	36	0.0	-15.37	305.06	3.85	-11.52
CCC1=NC(C(C)C)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716595	0	40	0.0	-17.68	324.77	4.35	-13.33
O=C1CCS(=O)(=O)N1CC1=CC(Cl)=CC(Cl)=C1	REAL250004716596	0	26	0.0	-13.21	267.42	3.79	-9.42
O=C1CCS(=O)(=O)N1CC1=CSC(Cl)=N1	REAL250004716597	0	22	0.0	-15.97	236.12	0.30	-15.67
COCCC1=NC(CN2C(=O)CCS2(=O)=O)=NO1	REAL250004716598	0	31	0.0	-18.26	281.15	-1.85	-20.11
CC(C)(C)[Si](C)(C)OCCN1C(=O)CCS1(=O)=O	REAL250004716599	0	41	0.0	-14.43	332.54	5.07	-9.36
CC(C)C1=NC(CN2C(=O)CCS2(=O)=O)=CO1	REAL250004716600	0	31	0.0	-17.55	274.13	-0.51	-18.06
O=C1CCS(=O)(=O)N1CC1=CN=NN1C1=CC=CC=C1	REAL250004716601	0	32	0.0	-17.92	278.21	2.27	-15.65
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C=C1	REAL250004716602	0	26	0.0	-13.60	250.63	3.30	-10.30
CC(=O)C1=NOC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716603	0	27	0.0	-17.31	254.60	0.87	-16.44
COC(=O)C1=C(CN2C(=O)CCS2(=O)=O)ON=C1	REAL250004716604	0	28	0.0	-17.65	255.64	1.85	-15.80
COC(=O)CCC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716605	0	30	0.0	-18.97	273.89	1.51	-17.46
O=C1CCS(=O)(=O)N1CC1=CC=C(C2CCCC2)C=C1	REAL250004716606	0	39	0.0	-13.97	318.08	5.99	-7.98
COC1=CC=CC(C(=O)CN2C(=O)CCS2(=O)=O)=N1	REAL250004716607	0	31	0.0	-19.84	283.50	-0.30	-20.14
O=C1CCS(=O)(=O)N1CC[C@H](O)C1=CC=CC=C1	REAL250004716608	0	33	0.0	-16.08	284.28	1.22	-14.86
N#CC1=CC=CC([N+](=O)[O-])=C1CN1C(=O)CCS1(=O)=O	REAL250004716609	0	29	0.0	-22.84	261.03	4.63	-18.21
O=C1CCS(=O)(=O)N1CCOCC1CCCC1	REAL250004716610	0	36	0.0	-14.87	292.82	3.05	-11.82
O=C1CCS(=O)(=O)N1CCC1=CC=C(Cl)C=C1	REAL250004716611	0	29	0.0	-14.44	272.62	4.07	-10.37
O=C(CCC1=CC=CC=C1)CN1C(=O)CCS1(=O)=O	REAL250004716612	0	34	0.0	-18.16	299.84	4.50	-13.66
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O=C1CCS(=O)(=O)N1CC1=CC(=O)NC(C2CC2)=N1	REAL250004716614	0	32	0.0	-21.04	286.36	1.08	-19.96
CCOC(=O)C1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716615	0	30	0.0	-20.14	283.21	-0.74	-20.88
O=C1CCS(=O)(=O)N1CC1CCC(F)(F)CC1	REAL250004716616	0	32	0.0	-14.86	262.77	3.04	-11.82
CC1=C(C)SC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716617	0	28	0.0	-17.71	261.11	1.29	-16.42
CC1=CC(CN2C(=O)CCS2(=O)=O)=CC(Cl)=N1	REAL250004716618	0	28	0.0	-15.79	267.54	2.05	-13.74
CC1=CC(CN2C(=O)CCS2(=O)=O)=CC(Cl)=N1	REAL250004716619	0	28	0.0	-15.79	267.54	2.05	-13.74
COC(=O)C1=CC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716620	0	29	0.0	-17.83	280.36	2.49	-15.34
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C(C)=C1	REAL250004716621	0	32	0.0	-16.25	268.70	4.40	-11.85
CS(=O)(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716622	0	29	0.0	-25.25	278.56	-1.51	-26.76
CCN1N=CC(C(=O)CN2C(=O)CCS2(=O)=O)=N1	REAL250004716623	0	30	0.0	-19.48	276.43	-0.06	-19.54
O=C1CCS(=O)(=O)N1CCC1CC1(Cl)Cl	REAL250004716624	0	26	0.0	-15.02	260.47	3.14	-11.88
O=C1CCS(=O)(=O)N1CCC1CC1(Cl)Cl	REAL250004716625	0	26	0.0	-15.02	260.47	3.14	-11.88
N#CCC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716626	0	30	0.0	-19.49	276.16	3.96	-15.53
O=C1CCS(=O)(=O)N1CC1=NSC2=CC=CC=C21	REAL250004716627	0	28	0.0	-17.47	258.75	2.95	-14.52
COC1=NSC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716628	0	26	0.0	-15.50	251.74	-1.30	-16.80
O=C1CCS(=O)(=O)N1CC1=NC(C(F)F)=NO1	REAL250004716629	0	24	0.0	-18.67	239.14	-1.45	-20.12
CC1=CC=NC(C(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716630	0	30	0.0	-20.75	272.81	1.82	-18.93
O=C(CN1C(=O)CCS1(=O)=O)NC1=CN=CC=N1	REAL250004716631	0	28	0.0	-24.98	259.39	-0.88	-25.86
CC(C)COC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716632	0	39	0.0	-15.29	325.17	4.54	-10.75
O=C1CCS(=O)(=O)N1CC1=NC2=CC=CC=C2S1	REAL250004716633	0	28	0.0	-18.50	266.09	2.24	-16.26
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C=N1	REAL250004716634	0	25	0.0	-14.78	245.95	1.48	-13.30
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C(C)=C1	REAL250004716635	0	32	0.0	-16.25	268.70	4.40	-11.85
COC1=CN=CC(C=CCCN2C(=O)CCS2(=O)=O)=C1	REAL250004716636	0	36	0.0	-17.61	311.37	2.33	-15.28
CN1N=C(C2CC2)N=C1CN1C(=O)CCS1(=O)=O	REAL250004716637	0	32	0.0	-18.70	275.78	2.63	-16.07
COC1=NSC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716638	0	26	0.0	-15.50	251.74	-1.30	-16.80
O=C1CCS(=O)(=O)N1CCCC1=C(F)C=CC=C1F	REAL250004716639	0	32	0.0	-17.06	288.00	4.38	-12.68
O=C1CCS(=O)(=O)N1CCC1CCCCCC1	REAL250004716640	0	38	0.0	-13.53	287.84	4.11	-9.42
CC(C)(C)N1N=NC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716641	0	33	0.0	-19.76	287.88	0.59	-19.17
CN1N=CC=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716642	0	28	0.0	-20.06	255.19	0.66	-19.40
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1C1CC1	REAL250004716643	0	33	0.0	-16.18	277.12	4.99	-11.19
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C(Cl)=C1	REAL250004716644	0	29	0.0	-13.90	263.20	3.92	-9.98
COC1=CC=C(C(C)C)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716645	0	39	0.0	-14.20	315.48	5.40	-8.80
COC(=O)C1(C(=O)CN2C(=O)CCS2(=O)=O)CC1	REAL250004716646	0	31	0.0	-18.39	278.69	1.97	-16.42
O=C1CCS(=O)(=O)N1CC1COC2=CC=CC=C2O1	REAL250004716647	0	32	0.0	-17.51	274.78	2.81	-14.70
COC1=CC(CN2C(=O)CCS2(=O)=O)=CC=C1C	REAL250004716648	0	33	0.0	-14.64	281.83	2.86	-11.78
CS(C)(=O)=NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716649	0	28	0.0	-36.25	261.97	-2.52	-38.77
O=C1CCS(=O)(=O)N1CC1=NN2CCCC2=C1	REAL250004716650	0	30	0.0	-20.67	260.96	1.30	-19.37
CCC(OCCN1C(=O)CCS1(=O)=O)C1=CC=CC=C1	REAL250004716651	0	39	0.0	-15.16	327.61	5.00	-10.16
N#CC1=CC=C(CC(=O)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716652	0	32	0.0	-23.15	299.07	4.09	-19.06
O=C1CCS(=O)(=O)N1CCC1=C(F)C=CC=C1F	REAL250004716653	0	29	0.0	-17.54	266.51	3.60	-13.94
O=C1CCS(=O)(=O)N1CC1=NN2CCCCC2=C1	REAL250004716654	0	33	0.0	-19.16	279.02	2.12	-17.04
N#CC1=CC=C(CN2C(=O)CCS2(=O)=O)C([N+](=O)[O-])=C1	REAL250004716655	0	29	0.0	-20.67	274.33	3.88	-16.79
CS(=O)(=O)N1CCC(CN2C(=O)CCS2(=O)=O)C1	REAL250004716656	0	34	0.0	-21.84	293.78	-1.46	-23.30
CN1C=C(C(=O)CN2C(=O)CCS2(=O)=O)N=N1	REAL250004716657	0	27	0.0	-22.32	255.04	-0.73	-23.05
COC(CN1C(=O)CCS1(=O)=O)C1CCOC1	REAL250004716658	0	34	0.0	-16.11	273.11	0.81	-15.30
COC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1Cl	REAL250004716659	0	30	0.0	-18.56	273.38	2.93	-15.63
CCC(CC(F)F)CN1C(=O)CCS1(=O)=O	REAL250004716660	0	31	0.0	-14.31	257.95	2.54	-11.77
O=C1CCS(=O)(=O)N1C[C@@H]1CC[C@@H](C2=CC=CC=C2)C1	REAL250004716661	0	39	0.0	-13.85	308.52	6.11	-7.74
N#CC1=CC=C(CCN2C(=O)CCS2(=O)=O)C=C1	REAL250004716662	0	30	0.0	-16.82	276.74	3.94	-12.88
CC(C)(C)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716663	0	38	0.0	-13.51	308.43	5.15	-8.36
CC(C)(C)N1C=C(CN2C(=O)CCS2(=O)=O)N=N1	REAL250004716664	0	34	0.0	-21.17	290.94	1.23	-19.94
O=C1CCS(=O)(=O)N1CC1=NC2=CC=CC=C2N=C1	REAL250004716665	0	30	0.0	-18.72	270.56	1.17	-17.55
CC(C)(C)SCCN1C(=O)CCS1(=O)=O	REAL250004716666	0	32	0.0	-14.92	275.54	2.96	-11.96
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C(Cl)=N1	REAL250004716667	0	28	0.0	-18.70	261.81	2.34	-16.36
COC(=O)C1=CC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716668	0	29	0.0	-17.83	280.36	2.49	-15.34
COC1=CC=C(C(C)CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716669	0	36	0.0	-15.27	296.12	3.17	-12.10
O=C1CCS(=O)(=O)N1CCOCC1=CC=CC=C1	REAL250004716670	0	33	0.0	-16.62	287.39	3.38	-13.24
CC1=CC(CN2C(=O)CCS2(=O)=O)=NC(C)=N1	REAL250004716671	0	30	0.0	-17.12	267.49	1.34	-15.78
COC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1Cl	REAL250004716672	0	30	0.0	-18.56	273.38	2.93	-15.63
CC(C)N1C=CN=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716673	0	34	0.0	-20.85	295.86	2.86	-17.99
O=C1CCS(=O)(=O)N1CC1=CC=C(C2CC2)C=C1	REAL250004716674	0	33	0.0	-13.68	281.48	4.93	-8.75
CS(=O)(=O)N1CC(CN2C(=O)CCS2(=O)=O)C1	REAL250004716675	0	31	0.0	-22.94	282.05	-2.16	-25.10
CN(C)S(C)(=O)=NC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716676	0	33	0.0	-29.41	297.66	-2.41	-31.82
O=C1CCS(=O)(=O)N1CCC1SCCS1	REAL250004716677	0	28	0.0	-16.58	261.68	2.96	-13.62
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O=C1CCS(=O)(=O)N1CC1=NC=CC=C1Cl	REAL250004716679	0	25	0.0	-15.96	235.79	1.33	-14.63
CN1N=C(CN2C(=O)CCS2(=O)=O)C=C1Cl	REAL250004716680	0	26	0.0	-16.58	253.45	0.85	-15.73
C[C@@H](NC(=O)CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1	REAL250004716681	0	36	0.0	-20.01	311.93	2.23	-17.78
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COC(CN1C(=O)CCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004716683	0	33	0.0	-14.65	289.43	3.81	-10.84
CS(=O)(=O)C1=CC(CN2C(=O)CCS2(=O)=O)=CO1	REAL250004716684	0	29	0.0	-23.52	278.45	-1.65	-25.17
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O=C1CCS(=O)(=O)N1CC1=CC=CN=C1C(F)(F)F	REAL250004716686	0	28	0.0	-18.45	256.96	2.31	-16.14
CC1=NOC(CN2C(=O)CCS2(=O)=O)=C1[N+](=O)[O-]	REAL250004716687	0	27	0.0	-16.81	259.04	2.40	-14.41
COC1=CC=CC=C1OCCN1C(=O)CCS1(=O)=O	REAL250004716688	0	34	0.0	-18.95	291.09	2.73	-16.22
O=C1CCS(=O)(=O)N1CC1=CC=C(F)C=C1[N+](=O)[O-]	REAL250004716689	0	28	0.0	-18.87	259.96	3.55	-15.32
O=C1CCS(=O)(=O)N1CC#CC1=CC=CC=C1Cl	REAL250004716690	0	28	0.0	-19.14	277.47	4.72	-14.42
O=C1CCS(=O)(=O)N1CC#CC1=CC=C(Cl)C=C1	REAL250004716691	0	28	0.0	-16.48	278.80	4.79	-11.69
CC(C)(C)N1N=NC(CCN2C(=O)CCS2(=O)=O)=N1	REAL250004716692	0	36	0.0	-19.55	309.04	1.28	-18.27
O=C1CCS(=O)(=O)N1CC#CC1=CC=CC(Cl)=C1	REAL250004716693	0	28	0.0	-17.85	278.59	4.79	-13.06
O=C1CCS(=O)(=O)N1CC1=C(Cl)OC2=CC=CC=C21	REAL250004716694	0	29	0.0	-14.80	270.00	3.79	-11.01
O=C1CCS(=O)(=O)N1CC1=NC=CC=C1Cl	REAL250004716695	0	25	0.0	-15.96	235.79	1.33	-14.63
CC(C)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716696	0	35	0.0	-13.66	292.44	4.74	-8.92
CC1(C)CCCCC1CN1C(=O)CCS1(=O)=O	REAL250004716697	0	38	0.0	-12.80	279.26	3.83	-8.97
O=C1CCS(=O)(=O)N1CC1=CN=C(C2=CC=CC=C2)O1	REAL250004716698	0	32	0.0	-18.50	291.18	1.45	-17.05
O=C1CCS(=O)(=O)N1CC1=CN=C2C=CC(F)=CN12	REAL250004716699	0	29	0.0	-16.37	262.07	3.23	-13.14
O=C1CCS(=O)(=O)N1CC1=COC(C2=CC=CC=N2)=N1	REAL250004716700	0	31	0.0	-23.27	286.48	-0.69	-23.96
O=C1CCS(=O)(=O)N1CC1=COC(C2CC2)=N1	REAL250004716701	0	29	0.0	-17.62	263.42	-0.30	-17.92
CCC1=NN=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004716702	0	27	0.0	-18.83	257.10	0.34	-18.49
O=C1CCS(=O)(=O)N1CN1N=NC2=CC=CC=C21	REAL250004716703	0	28	0.0	-19.46	252.41	1.39	-18.07
CCOC(=O)C1=NOC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716704	0	31	0.0	-18.03	288.37	1.88	-16.15
CC(C)(C)CNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716705	0	35	0.0	-20.74	291.67	0.59	-20.15
CC(C)(C(=O)CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1	REAL250004716706	0	37	0.0	-20.19	307.65	4.40	-15.79
O=C1CCS(=O)(=O)N1CC1=NOC(C2CCC2)=N1	REAL250004716707	0	31	0.0	-18.30	274.13	0.37	-17.93
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)N=N1	REAL250004716708	0	24	0.0	-18.38	240.88	0.32	-18.06
CC1(C)C(C(=O)CN2C(=O)CCS2(=O)=O)C1(C)C	REAL250004716709	0	37	0.0	-17.74	297.79	3.74	-14.00
O=C1CCS(=O)(=O)N1CC1=NC=CC=C1C(F)(F)F	REAL250004716710	0	28	0.0	-17.33	257.44	1.89	-15.44
COC(=O)C1=CN=C(CN2C(=O)CCS2(=O)=O)C=N1	REAL250004716711	0	30	0.0	-18.81	279.73	-0.30	-19.11
O=C1CCS(=O)(=O)N1CC1=NN=C(C2CC2)S1	REAL250004716712	0	28	0.0	-18.96	266.92	1.20	-17.76
CC(C)C1=NN=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004716713	0	30	0.0	-18.52	277.92	0.94	-17.58
O=C1CCS(=O)(=O)N1CC1CCC(F)(F)C1	REAL250004716714	0	29	0.0	-14.35	248.48	2.51	-11.84
O=C1CCS(=O)(=O)N1CCOC1CCOCC1	REAL250004716715	0	34	0.0	-16.44	280.55	0.60	-15.84
CC(C)C1=NSC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716716	0	30	0.0	-16.16	277.95	1.22	-14.94
O=C(CN1C(=O)CCS1(=O)=O)C1CCCCCC1	REAL250004716717	0	37	0.0	-18.66	292.15	3.61	-15.05
CC1=CC=C(CN2C(=O)CCS2(=O)=O)N=C1Cl	REAL250004716718	0	28	0.0	-17.31	264.70	1.97	-15.34
CC1=CC(C)=C(CN2C(=O)CCS2(=O)=O)C(C)=N1	REAL250004716719	0	34	0.0	-15.48	271.81	2.58	-12.90
CC1=CC(C)=C(CN2C(=O)CCS2(=O)=O)C(C)=[NH+]1	REAL250004716719	1	35	1.0	-32.59	272.97	3.10	-29.49
CC1=CC=C2SC(CN3C(=O)CCS3(=O)=O)=NC2=C1	REAL250004716720	0	31	0.0	-19.47	287.21	2.90	-16.57
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=CC=C1F	REAL250004716721	0	28	0.0	-23.46	259.62	2.86	-20.60
O=C1CCS(=O)(=O)N1CC1=NC(CC2CC2)=NO1	REAL250004716722	0	31	0.0	-17.48	279.09	0.56	-16.92
CN1C(=O)OC2=CC=C(CN3C(=O)CCS3(=O)=O)C=C21	REAL250004716723	0	32	0.0	-18.89	288.09	2.74	-16.15
O=C1CCS(=O)(=O)N1CC1=CC(Cl)=CC=N1	REAL250004716724	0	25	0.0	-15.48	245.83	1.46	-14.02
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1F	REAL250004716725	0	29	0.0	-14.55	258.98	3.53	-11.02
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1C#N	REAL250004716726	0	30	0.0	-15.92	272.25	3.72	-12.20
O=C1CCS(=O)(=O)N1CC1=NC(C2CCC2)=NO1	REAL250004716727	0	31	0.0	-17.65	274.00	0.33	-17.32
O=C1CCS(=O)(=O)N1CC1=CC=CC2=C1CCOC2	REAL250004716728	0	34	0.0	-17.55	279.89	3.10	-14.45
CC1=NN(CCN2C(=O)CCS2(=O)=O)C(=O)O1	REAL250004716729	0	28	0.0	-22.13	259.82	-1.92	-24.05
O=C1CCS(=O)(=O)N1CC1=CC2=NC=CN=C2C=C1	REAL250004716730	0	30	0.0	-18.66	268.02	1.23	-17.43
O=C1CCS(=O)(=O)N1CC1CC2(CO1)CCOCC2	REAL250004716731	0	38	0.0	-16.09	297.97	1.04	-15.05
COC(=O)C1=CSC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716732	0	29	0.0	-18.01	280.60	2.56	-15.45
CC1(C)CCC(CN2C(=O)CCS2(=O)=O)OC1	REAL250004716733	0	36	0.0	-14.30	283.38	2.77	-11.53
CC(C)(C)SCCCN1C(=O)CCS1(=O)=O	REAL250004716734	0	35	0.0	-15.51	296.85	3.75	-11.76
O=C1CCS(=O)(=O)N1CC1=C(Cl)C=NC=C1Cl	REAL250004716735	0	25	0.0	-12.73	247.40	1.85	-10.88
CCC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004716736	0	32	0.0	-13.63	275.13	4.26	-9.37
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1[N+](=O)[O-]	REAL250004716737	0	31	0.0	-17.90	276.46	4.02	-13.88
CN1C=CN2C(CN3C(=O)CCS3(=O)=O)=NN=C2C1=O	REAL250004716738	0	31	0.0	-29.10	278.20	1.94	-27.16
O=C1CCS(=O)(=O)N1CC1=NN=C2C(=O)NC=CN12	REAL250004716739	0	28	0.0	-28.36	257.44	0.07	-28.29
O=C(OCN1C(=O)CCS1(=O)=O)N1CCCC1	REAL250004716740	0	31	0.0	-20.33	263.95	0.80	-19.53
CC1(C)CC(CN2C(=O)CCS2(=O)=O)C(C)(C)O1	REAL250004716741	0	39	0.0	-14.09	294.08	2.08	-12.01
O=C1CCS(=O)(=O)N1CC1CCC2(CCC2)O1	REAL250004716742	0	34	0.0	-14.92	275.22	3.14	-11.78
O=C1CCS(=O)(=O)N1CC1CCC(C2=CC=CC=C2)O1	REAL250004716743	0	37	0.0	-16.11	309.04	4.55	-11.56
O=C1CCS(=O)(=O)N1CCCOC(F)(F)F	REAL250004716744	0	26	0.0	-15.01	247.79	0.17	-14.84
CS(=O)(=O)CCCCN1C(=O)CCS1(=O)=O	REAL250004716745	0	31	0.0	-24.33	280.91	-1.14	-25.47
O=C1CCS(=O)(=O)N1CC1CCC2(CCOCC2)O1	REAL250004716746	0	38	0.0	-15.43	301.82	1.41	-14.02
CC1(C)CCCC(CN2C(=O)CCS2(=O)=O)O1	REAL250004716747	0	36	0.0	-15.00	281.59	2.64	-12.36
O=C(CN1C(=O)CCS1(=O)=O)NCC(F)(F)F	REAL250004716748	0	26	0.0	-19.72	253.61	-1.18	-20.90
O=C1CCS(=O)(=O)N1CC1=CC(F)=CC=C1[N+](=O)[O-]	REAL250004716749	0	28	0.0	-18.01	259.96	3.55	-14.46
CC(C)COC(=O)N(C)CN1C(=O)CCS1(=O)=O	REAL250004716750	0	36	0.0	-18.55	306.38	2.06	-16.49
COCCOC(=O)N(C)CN1C(=O)CCS1(=O)=O	REAL250004716751	0	34	0.0	-20.77	298.41	-0.19	-20.96
O=C1CCS(=O)(=O)N1CC1=NN=C(C2=CC=CC=C2)O1	REAL250004716752	0	31	0.0	-20.85	285.96	-1.22	-22.07
COC1=NSC=C1CN1C(=O)CCS1(=O)=O	REAL250004716753	0	26	0.0	-14.35	243.35	-0.22	-14.57
O=C1CCS(=O)(=O)N1CCC1CCCC1(F)F	REAL250004716754	0	32	0.0	-16.55	268.63	3.18	-13.37
CC(C)(C)S(=O)(=O)CCCN1C(=O)CCS1(=O)=O	REAL250004716755	0	37	0.0	-25.04	314.68	0.07	-24.97
O=C1CCS(=O)(=O)N1CC1=C(Cl)N=CS1	REAL250004716756	0	22	0.0	-15.31	228.16	0.57	-14.74
O=C1CCS(=O)(=O)N1CC1=CC(C(F)(F)F)=CO1	REAL250004716757	0	26	0.0	-15.81	256.15	1.97	-13.84
O=C1CCS(=O)(=O)N1CC1=CC=CC2=NC=CC=C12	REAL250004716758	0	31	0.0	-19.83	268.30	3.40	-16.43
O=C1CCS(=O)(=O)N1CCC(O)C1=CC=CC=C1	REAL250004716759	0	33	0.0	-16.03	284.49	1.21	-14.82
O=C1CCS(=O)(=O)N1CC1=NC2=C(CCCC2)O1	REAL250004716760	0	32	0.0	-19.50	273.45	0.16	-19.34
CC1=NC=C([N+](=O)[O-])N1CCN1C(=O)CCS1(=O)=O	REAL250004716761	0	31	0.0	-19.62	282.98	3.60	-16.02
O=C1CCS(=O)(=O)N1CC1=NC=CN1CC(F)F	REAL250004716762	0	29	0.0	-19.30	260.75	2.33	-16.97
O=C1CCS(=O)(=O)N1CC1CC2CCCC2O1	REAL250004716763	0	34	0.0	-14.59	268.31	2.93	-11.66
O=C1CCS(=O)(=O)N1CC1CC2(CCC2)CO1	REAL250004716764	0	34	0.0	-15.26	276.49	2.31	-12.95
O=C1CCS(=O)(=O)N1CC1CC2C(C1)C2(F)F	REAL250004716765	0	30	0.0	-15.08	252.27	3.40	-11.68
CCN(CC)C(=O)OCN1C(=O)CCS1(=O)=O	REAL250004716766	0	33	0.0	-19.48	281.14	1.68	-17.80
O=C1CCS(=O)(=O)N1CC1CCC(C2CC2)O1	REAL250004716767	0	34	0.0	-14.52	280.34	3.38	-11.14
CC1=CC(C#N)=CC(C)=C1CN1C(=O)CCS1(=O)=O	REAL250004716768	0	33	0.0	-13.70	272.49	4.31	-9.39
N#CC1=CC(Cl)=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716769	0	27	0.0	-15.02	271.52	3.67	-11.35
O=C1CCS(=O)(=O)N1CC1=NC=CC(Cl)=C1Cl	REAL250004716770	0	25	0.0	-15.07	250.62	2.04	-13.03
CC(COCC1=CC=CC=C1)CN1C(=O)CCS1(=O)=O	REAL250004716771	0	39	0.0	-16.42	324.68	4.15	-12.27
O=C1CCS(=O)(=O)N1CC1CCC2(CCC2)CO1	REAL250004716772	0	37	0.0	-14.09	290.55	3.56	-10.53
O=C1CCS(=O)(=O)N1CCSC(F)(F)F	REAL250004716773	0	23	0.0	-14.26	238.94	1.56	-12.70
O=C1CCS(=O)(=O)N1CC(F)(F)C1=CC=C(F)C=C1	REAL250004716774	0	29	0.0	-15.65	266.61	3.79	-11.86
O=C1CCS(=O)(=O)N1CC1CCC(C(F)(F)F)O1	REAL250004716775	0	30	0.0	-16.91	268.45	1.75	-15.16
CC(C)CC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716776	0	38	0.0	-15.56	305.59	5.58	-9.98
O=C1CCS(=O)(=O)N1CC1=CC=CN=C1[N+](=O)[O-]	REAL250004716777	0	27	0.0	-24.71	249.56	2.76	-21.95
CC1=CC=C(F)C(CN2C(=O)CCS2(=O)=O)=C1F	REAL250004716778	0	29	0.0	-16.98	261.41	3.47	-13.51
CCSC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716779	0	33	0.0	-17.59	289.38	4.91	-12.68
N#CC1CCC(CN2C(=O)CCS2(=O)=O)CC1	REAL250004716780	0	33	0.0	-19.74	268.06	2.92	-16.82
CC(=O)NCCCCCN1C(=O)CCS1(=O)=O	REAL250004716781	0	35	0.0	-20.66	299.28	0.45	-20.21
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=NS1	REAL250004716782	0	24	0.0	-18.42	241.65	0.57	-17.85
CN1N=C(CN2C(=O)CCS2(=O)=O)C=C1C(F)(F)F	REAL250004716783	0	29	0.0	-16.21	274.98	1.28	-14.93
COC(=O)C1=NOC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716784	0	28	0.0	-18.21	266.51	0.95	-17.26
O=C(CN1C(=O)CCS1(=O)=O)C1(Cl)CC1	REAL250004716785	0	25	0.0	-16.03	244.79	1.86	-14.17
CN1C=CN=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716786	0	28	0.0	-21.24	255.18	1.37	-19.87
COC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1C	REAL250004716787	0	33	0.0	-17.42	275.38	3.09	-14.33
CC1=CC(CN2C(=O)CCS2(=O)=O)=C(C)N=N1	REAL250004716788	0	30	0.0	-20.40	259.17	1.34	-19.06
CCOCCOCCN1C(=O)CCS1(=O)=O	REAL250004716789	0	33	0.0	-17.37	282.97	0.62	-16.75
COC(=O)C1=CN=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716790	0	31	0.0	-17.19	282.27	1.68	-15.51
O=C1CCS(=O)(=O)N1CC1=CC=CC(C(F)(F)F)=C1	REAL250004716791	0	29	0.0	-14.24	271.28	3.84	-10.40
CN1N=C(C(F)(F)F)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716792	0	29	0.0	-16.48	269.22	1.26	-15.22
CN1N=C(C(F)(F)F)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716793	0	29	0.0	-16.48	269.22	1.26	-15.22
O=C1CCS(=O)(=O)N1CC1CCC2(COC2)O1	REAL250004716794	0	32	0.0	-18.55	267.93	0.18	-18.37
O=C1CCS(=O)(=O)N1CC1CC2COCC2O1	REAL250004716795	0	32	0.0	-17.92	262.82	0.03	-17.89
O=C1CCS(=O)(=O)N1CC1CCC(C2CC2)O1	REAL250004716796	0	34	0.0	-14.52	280.34	3.38	-11.14
O=C1CCS(=O)(=O)N1CC1=CC2=CC=NC=C2C=C1	REAL250004716797	0	31	0.0	-15.77	272.98	3.30	-12.47
CC1=CC(C)=NC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716798	0	31	0.0	-16.61	272.33	2.26	-14.35
N#CC1(CCCCN2C(=O)CCS2(=O)=O)CCC1	REAL250004716799	0	36	0.0	-18.75	304.52	4.14	-14.61
CCOC1=CC=CC=C1OCCN1C(=O)CCS1(=O)=O	REAL250004716800	0	37	0.0	-18.80	312.94	3.65	-15.15
CC1(C)CN(C(=O)CN2C(=O)CCS2(=O)=O)CCO1	REAL250004716801	0	37	0.0	-21.58	300.09	0.59	-20.99
N#CC1=CC(F)=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716802	0	27	0.0	-15.35	261.20	3.23	-12.12
CC1=CC(Cl)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716803	0	29	0.0	-15.62	264.01	4.24	-11.38
CC(C)C1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716804	0	35	0.0	-15.79	286.32	4.91	-10.88
O=C1CCS(=O)(=O)N1CCC1C2CC3CC(C2)CC1C3	REAL250004716805	0	43	0.0	-13.38	310.41	5.20	-8.18
CC(C)(C)C1=NC(CN2C(=O)CCS2(=O)=O)=CO1	REAL250004716806	0	34	0.0	-17.37	293.61	0.03	-17.34
CCC1=C(CN2C(=O)CCS2(=O)=O)C(C)=NO1	REAL250004716807	0	31	0.0	-14.18	260.02	2.47	-11.71
O=C1CCS(=O)(=O)N1CC1=CC2=CC=CC=C2OC1=O	REAL250004716808	0	31	0.0	-22.87	275.85	5.09	-17.78
O=C1CCS(=O)(=O)N1CC1=CC2=CC=CN=C2C=C1	REAL250004716809	0	31	0.0	-16.82	273.18	3.18	-13.64
CC(C)(C)C1=COC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716810	0	34	0.0	-18.32	291.98	0.15	-18.17
CS(=O)(=O)[C@@H]1C[C@@]1(C#N)CN1C(=O)CCS1(=O)=O	REAL250004716811	0	30	0.0	-32.71	279.07	-0.58	-33.29
O=C1CC2(CCC2)C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716812	0	33	0.0	-19.37	272.60	3.27	-16.10
O=C1CCS(=O)(=O)N1CC1=NOC2=C1COCC2	REAL250004716813	0	30	0.0	-18.09	257.41	0.63	-17.46
CC(C)OCC1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716814	0	34	0.0	-19.06	301.78	-0.91	-19.97
O=C1CCS(=O)(=O)N1CC1CCC2(CC2)CC1	REAL250004716815	0	36	0.0	-13.09	282.94	4.22	-8.87
O=C(CN1C(=O)CCS1(=O)=O)C1=C(Cl)C=CS1	REAL250004716816	0	25	0.0	-20.18	259.62	2.42	-17.76
CN1N=NC(CN2C(=O)CCS2(=O)=O)=C1C(F)F	REAL250004716817	0	28	0.0	-18.50	250.31	0.02	-18.48
O=C1CCS(=O)(=O)N1CC1=NN(CC(F)(F)F)C=C1	REAL250004716818	0	29	0.0	-21.34	276.78	1.85	-19.49
O=C1CCS(=O)(=O)N1CC1=CC=NN1C1CCCC1	REAL250004716819	0	36	0.0	-14.79	290.42	3.18	-11.61
O=C1CCS(=O)(=O)N1CC1=CC=NN1CC(F)F	REAL250004716820	0	29	0.0	-19.96	266.92	1.47	-18.49
O=C(CN1C(=O)CCS1(=O)=O)C1CCCCO1	REAL250004716821	0	32	0.0	-20.85	272.94	2.05	-18.80
O=C1CCS(=O)(=O)N1CC1COC2=CC=CC=C21	REAL250004716822	0	31	0.0	-16.86	262.78	2.45	-14.41
O=C1CCS(=O)(=O)N1CCC1=CC=C(F)C=C1	REAL250004716823	0	29	0.0	-14.97	262.30	3.62	-11.35
CC1=CC(CN2C(=O)CCS2(=O)=O)=CC=C1Cl	REAL250004716824	0	29	0.0	-13.11	267.72	3.93	-9.18
O=C1CCS(=O)(=O)N1CCC1=CC=C2OCCC2=C1	REAL250004716825	0	34	0.0	-16.68	291.78	3.38	-13.30
O=C1CCS(=O)(=O)N1CC1=CC=CC(C(F)(F)F)=N1	REAL250004716826	0	28	0.0	-18.04	269.54	2.05	-15.99
CC1=CC(CN2C(=O)CCS2(=O)=O)=C(C2CC2)N=N1	REAL250004716827	0	34	0.0	-20.79	290.76	3.10	-17.69
O=C1CCS(=O)(=O)N1CC1=CC=CC=C1CF	REAL250004716828	0	29	0.0	-17.46	255.50	3.76	-13.70
CN1C(CN2C(=O)CCS2(=O)=O)CCS1(=O)=O	REAL250004716829	0	31	0.0	-22.26	267.54	-2.17	-24.43
O=C1CCS(=O)(=O)N1CC1CCCC2(CCC2)O1	REAL250004716830	0	37	0.0	-14.90	293.02	3.29	-11.61
O=C1CCS(=O)(=O)N1CCC1CCCC1(F)F	REAL250004716831	0	32	0.0	-16.55	268.63	3.18	-13.37
CC(C)C1=CN=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716832	0	31	0.0	-19.44	273.87	-0.23	-19.67
O=C1CCS(=O)(=O)N1CC1=CON=C1C1CC1	REAL250004716833	0	29	0.0	-15.84	255.81	2.45	-13.39
CCOC(=O)[C@@H]1C[C@H]1CN1C(=O)CCS1(=O)=O	REAL250004716834	0	32	0.0	-18.23	283.68	2.96	-15.27
O=C1CCS(=O)(=O)N1CCOC1CCSCC1	REAL250004716835	0	34	0.0	-15.77	289.00	2.67	-13.10
O=C(CCCC1=CC=CC=C1)CN1C(=O)CCS1(=O)=O	REAL250004716836	0	37	0.0	-21.33	321.10	5.28	-16.05
O=C1CCS(=O)(=O)N1CC1=CC=CC(C(F)(F)F)=N1	REAL250004716837	0	28	0.0	-18.04	269.54	2.05	-15.99
COC1=CC(C)=NC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716838	0	31	0.0	-18.40	278.16	-0.88	-19.28
O=C1CCS(=O)(=O)N1CC1CC(F)(F)CO1	REAL250004716839	0	27	0.0	-16.41	241.88	0.82	-15.59
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716840	0	32	0.0	-14.11	270.69	4.03	-10.08
CCOC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1F	REAL250004716841	0	33	0.0	-16.32	289.82	3.12	-13.20
CC(C)C1=NOC=C1CN1C(=O)CCS1(=O)=O	REAL250004716842	0	31	0.0	-17.91	272.02	2.33	-15.58
CCOC1=CC(CN2C(=O)CCS2(=O)=O)=CC=N1	REAL250004716843	0	32	0.0	-15.82	281.67	0.46	-15.36
C[C@@H]1C[C@H](CN2C(=O)CCS2(=O)=O)C[C@H](C)O1	REAL250004716844	0	36	0.0	-14.55	285.16	2.03	-12.52
O=C1CCS(=O)(=O)N1CCCC1CCCCC1	REAL250004716845	0	38	0.0	-13.74	297.96	4.49	-9.25
O=C1CCS(=O)(=O)N1CC1=NC2=C(F)C=CC=C2O1	REAL250004716846	0	28	0.0	-22.82	263.18	-0.15	-22.97
O=C1CCS(=O)(=O)N1CC1=CC=C2COCCC2=C1	REAL250004716847	0	34	0.0	-15.56	287.65	2.87	-12.69
O=C1CCS(=O)(=O)N1CC1=CC=C(N2C=CC=N2)N=C1	REAL250004716848	0	32	0.0	-17.43	288.06	3.31	-14.12
CCOCC1=NC(CN2C(=O)CCS2(=O)=O)=CS1	REAL250004716849	0	32	0.0	-17.30	296.59	0.49	-16.81
CCC1=CC=C([N+](=O)[O-])C=C1CN1C(=O)CCS1(=O)=O	REAL250004716850	0	34	0.0	-18.48	294.82	5.01	-13.47
COC(=O)C1CCCCC1CN1C(=O)CCS1(=O)=O	REAL250004716851	0	38	0.0	-17.80	302.45	3.72	-14.08
O=C1CCS(=O)(=O)N1CC1OCC2CCOC12	REAL250004716852	0	32	0.0	-17.61	260.44	0.09	-17.52
O=C(CN1C(=O)CCS1(=O)=O)C1=CSC=C1	REAL250004716853	0	25	0.0	-21.04	246.21	1.78	-19.26
O=C1CCS(=O)(=O)N1CC1=C(Cl)C=NC=C1Cl	REAL250004716854	0	25	0.0	-12.73	247.40	1.85	-10.88
O=C1CCS(=O)(=O)N1C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004716855	0	33	0.0	-15.38	283.59	4.90	-10.48
CC(C)(CCN1C(=O)CCS1(=O)=O)C(F)(F)F	REAL250004716856	0	31	0.0	-15.13	265.95	2.46	-12.67
O=C1CCS(=O)(=O)N1CC1=CC([N+](=O)[O-])=CC=C1F	REAL250004716857	0	28	0.0	-16.86	261.15	3.45	-13.41
O=C1CCS(=O)(=O)N1CC1=C(C2CCC2)OC=N1	REAL250004716858	0	32	0.0	-17.38	269.89	0.17	-17.21
CC(C)CC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716859	0	38	0.0	-15.56	305.59	5.58	-9.98
CC1=CC=C([N+](=O)[O-])C=C1CN1C(=O)CCS1(=O)=O	REAL250004716860	0	31	0.0	-19.14	276.00	4.37	-14.77
CC1=NC(CN2C(=O)CCS2(=O)=O)=CC(=O)N1	REAL250004716861	0	28	0.0	-21.67	253.50	-0.29	-21.96
N#CC1=CC=C(CN2C(=O)CCS2(=O)=O)N=C1	REAL250004716862	0	26	0.0	-16.59	250.09	1.39	-15.20
O=C1CCS(=O)(=O)N1CC#CC1=CC=CS1	REAL250004716863	0	25	0.0	-18.11	252.13	3.35	-14.76
COC(=O)C1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004716864	0	35	0.0	-15.83	303.04	4.02	-11.81
O=C1CCS(=O)(=O)N1CC1=CC=CN2C=CN=C12	REAL250004716865	0	29	0.0	-20.23	257.10	3.68	-16.55
O=C1CCS(=O)(=O)N1CC1=CC=CC2=NC=NN21	REAL250004716866	0	28	0.0	-20.56	251.80	3.36	-17.20
O=C1CCS(=O)(=O)N1CC1=CC=CC(Cl)=N1	REAL250004716867	0	25	0.0	-17.20	245.91	1.39	-15.81
O=C1CCS(=O)(=O)N1CC1CC2COCCC2O1	REAL250004716868	0	35	0.0	-15.99	281.92	0.81	-15.18
O=C1CCS(=O)(=O)N1C[C@@H]1C[C@H]2COC[C@H]2O1	REAL250004716869	0	32	0.0	-15.93	260.31	0.30	-15.63
COC(C)(C)C1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716870	0	34	0.0	-19.44	293.19	-1.67	-21.11
CC1=CC(Cl)=NC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716871	0	28	0.0	-16.52	267.60	2.07	-14.45
CC(CN1C(=O)CCS1(=O)=O)CC(F)(F)F	REAL250004716872	0	28	0.0	-15.02	244.11	2.00	-13.02
O=C1CCS(=O)(=O)N1CC1CC2(CO1)CCCCC2	REAL250004716873	0	40	0.0	-14.40	303.57	3.94	-10.46
CC(C)(CCN1C(=O)CCS1(=O)=O)C(F)(F)F	REAL250004716874	0	31	0.0	-15.13	265.95	2.46	-12.67
CC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1[N+](=O)[O-]	REAL250004716875	0	31	0.0	-21.70	279.88	4.63	-17.07
O=C1CCS(=O)(=O)N1CCSC1CCCCC1	REAL250004716876	0	36	0.0	-14.55	300.37	4.41	-10.14
CC1(C)CC(CN2C(=O)CCS2(=O)=O)CCO1	REAL250004716877	0	36	0.0	-14.43	277.57	1.67	-12.76
CC1CC(C)CC(CN2C(=O)CCS2(=O)=O)C1	REAL250004716878	0	38	0.0	-12.77	284.40	3.85	-8.92
O=C1CCS(=O)(=O)N1CC#CC1CCCCC1	REAL250004716879	0	34	0.0	-15.99	285.99	4.54	-11.45
CC1=CC=CC=C1CCN1C(=O)CCS1(=O)=O	REAL250004716880	0	32	0.0	-14.79	271.02	4.02	-10.77
O=C1CCS(=O)(=O)N1CC1CCCC1C(F)(F)F	REAL250004716881	0	32	0.0	-12.64	268.77	3.17	-9.47
O=C1CCS(=O)(=O)N1CC1CCC(F)(F)CO1	REAL250004716882	0	30	0.0	-16.88	259.33	1.56	-15.32
COC(CN1C(=O)CCS1(=O)=O)C1CCCOC1	REAL250004716883	0	37	0.0	-14.70	291.55	1.04	-13.66
O=C1CCS(=O)(=O)N1CC1=CC2=NC=NN2C=C1	REAL250004716884	0	28	0.0	-19.79	254.91	3.21	-16.58
O=C1CCS(=O)(=O)N1CCSC1CCOC1	REAL250004716885	0	31	0.0	-15.51	275.42	1.24	-14.27
O=C1CCS(=O)(=O)N1CCSC1CCOCC1	REAL250004716886	0	34	0.0	-15.65	291.60	2.00	-13.65
N#CC1(OCCN2C(=O)CCS2(=O)=O)CCOCC1	REAL250004716887	0	35	0.0	-18.50	292.18	0.32	-18.18
O=C1CCS(=O)(=O)N1CC1CCCC12CCOCC2	REAL250004716888	0	40	0.0	-14.06	295.33	2.47	-11.59
O=C1CCS(=O)(=O)N1CC1=CC2=NC=CC=C2C=C1	REAL250004716889	0	31	0.0	-18.43	272.98	3.19	-15.24
CC(C)(C)C1=NOC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716890	0	34	0.0	-16.64	292.00	2.83	-13.81
COC(=O)C1=C(CN2C(=O)CCS2(=O)=O)OC=C1	REAL250004716891	0	29	0.0	-19.68	264.05	1.81	-17.87
O=C1CCS(=O)(=O)N1CC1CCCC2(CCOC2)O1	REAL250004716892	0	38	0.0	-14.35	295.05	1.81	-12.54
O=C1CCS(=O)(=O)N1CC1=CN2C=CC=C(F)C2=N1	REAL250004716893	0	29	0.0	-24.25	267.83	3.36	-20.89
CN(C)C1=NC=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004716894	0	30	0.0	-17.59	275.52	1.77	-15.82
O=C(OCN1C(=O)CCS1(=O)=O)N1CCOCC1	REAL250004716895	0	32	0.0	-19.79	269.74	-0.78	-20.57
O=C1CCS(=O)(=O)N1CCOC1=CC=C2OCOC2=C1	REAL250004716896	0	33	0.0	-18.56	287.91	1.53	-17.03
O=C1CCS(=O)(=O)N1CC1=NN(CCF)C=C1	REAL250004716897	0	29	0.0	-18.23	265.42	1.50	-16.73
CCC1=NC(CN2C(=O)CCS2(=O)=O)=CC(=O)N1	REAL250004716898	0	31	0.0	-20.78	271.09	0.77	-20.01
O=C1CCS(=O)(=O)N1CCC1=CC=CC=C1CO	REAL250004716899	0	33	0.0	-16.17	280.60	0.83	-15.34
N#CC1=C(CN2C(=O)CCS2(=O)=O)C=CS1	REAL250004716900	0	24	0.0	-16.41	233.17	2.51	-13.90
O=C1CCS(=O)(=O)N1CC1CCCCNC1=O	REAL250004716901	0	33	0.0	-19.51	255.13	-0.62	-20.13
COC1=CC(C)=C(CN2C(=O)CCS2(=O)=O)C=N1	REAL250004716902	0	32	0.0	-18.25	274.83	0.40	-17.85
O=C1CCS(=O)(=O)N1CCCOCC1=CC=CC=C1	REAL250004716903	0	36	0.0	-16.93	311.41	3.61	-13.32
O=C1CCS(=O)(=O)N1CC1=CC2=NSN=C2C=C1	REAL250004716904	0	27	0.0	-17.27	257.98	1.11	-16.16
CCCC1=CC=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716905	0	34	0.0	-16.48	292.84	3.14	-13.34
O=C1CCS(=O)(=O)N1CC1CCC2(CCOC2)O1	REAL250004716906	0	35	0.0	-16.20	284.97	0.30	-15.90
O=C1CCS(=O)(=O)N1CC1CC2(CCCC2)CO1	REAL250004716907	0	37	0.0	-14.53	289.34	3.39	-11.14
COC(=O)C1=NN(C)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716908	0	32	0.0	-19.77	283.89	0.99	-18.78
N#CC1(OCCN2C(=O)CCS2(=O)=O)CCOC1	REAL250004716909	0	32	0.0	-17.26	278.68	-0.16	-17.42
O=C1CCS(=O)(=O)N1C1CCCC=C1Br	REAL250004716910	0	27	0.0	-13.08	244.42	2.93	-10.15
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C(F)=C1	REAL250004716911	0	29	0.0	-15.57	254.33	3.46	-12.11
O=C1CCS(=O)(=O)N1CC1CCCC(C2CC2)O1	REAL250004716912	0	37	0.0	-13.96	285.73	2.71	-11.25
O=C1CCS(=O)(=O)N1CC1CC2(CO1)CCOCC2	REAL250004716913	0	38	0.0	-16.09	297.97	1.04	-15.05
O=C1CCS(=O)(=O)N1CC1=NC2=C(CCCC2)S1	REAL250004716914	0	32	0.0	-16.83	282.95	2.53	-14.30
CC1(C)OCC(CCN2C(=O)CCS2(=O)=O)O1	REAL250004716915	0	34	0.0	-16.36	286.28	0.92	-15.44
O=C1CCS(=O)(=O)N1CC1=CC=CC2=NC=CN21	REAL250004716916	0	29	0.0	-17.55	251.53	3.03	-14.52
O=C1CCS(=O)(=O)N1CC1=CSC2=CN=CN12	REAL250004716917	0	26	0.0	-15.56	245.16	2.84	-12.72
O=C1CCS(=O)(=O)N1CC1(CC2=CC=CC=C2)CC1	REAL250004716918	0	36	0.0	-14.26	290.80	5.65	-8.61
N#CC1(OCCN2C(=O)CCS2(=O)=O)CCC1	REAL250004716919	0	31	0.0	-16.93	272.22	1.85	-15.08
O=C1CCS(=O)(=O)N1CCC1=CC=C(Cl)N=C1	REAL250004716920	0	28	0.0	-16.48	267.60	2.19	-14.29
O=C1CCS(=O)(=O)N1CC1=CC=C2CCOCC2=C1	REAL250004716921	0	34	0.0	-15.65	287.66	2.87	-12.78
CC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)S1	REAL250004716922	0	28	0.0	-20.21	267.53	2.71	-17.50
CC1=CC(C(=O)CN2C(=O)CCS2(=O)=O)=NO1	REAL250004716923	0	27	0.0	-20.19	254.43	1.06	-19.13
CC1=C(C(=O)CN2C(=O)CCS2(=O)=O)SN=N1	REAL250004716924	0	26	0.0	-19.63	254.43	0.14	-19.49
CC1=C(C(=O)CN2C(=O)CCS2(=O)=O)OC=N1	REAL250004716925	0	27	0.0	-21.24	250.03	-1.69	-22.93
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=C(Cl)O1	REAL250004716926	0	25	0.0	-17.89	254.50	1.58	-16.31
CC1=CSC(C(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716927	0	28	0.0	-18.87	267.56	2.57	-16.30
CC1=NOC=C1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716928	0	27	0.0	-22.39	252.31	1.02	-21.37
O=C1CCS(=O)(=O)N1CCC1CCCC(=O)O1	REAL250004716929	0	32	0.0	-20.65	273.11	2.55	-18.10
CCCN1C=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716930	0	32	0.0	-18.66	280.33	2.12	-16.54
N#CC(OCCN1C(=O)CCS1(=O)=O)C1CC1	REAL250004716931	0	31	0.0	-17.16	279.15	2.37	-14.79
O=C1CCS(=O)(=O)N1CC1=CC=CC(C2CC2)=C1	REAL250004716932	0	33	0.0	-14.55	283.17	4.88	-9.67
O=C1CCS(=O)(=O)N1CC1=CC=CC(C2CC2)=C1	REAL250004716933	0	33	0.0	-14.55	283.17	4.88	-9.67
CC(C)(C)C1=NC=C(CN2C(=O)CCS2(=O)=O)C=N1	REAL250004716934	0	36	0.0	-15.03	304.35	2.77	-12.26
O=C1CCS(=O)(=O)N1CC1=CN=C(C2CC2)N=C1	REAL250004716935	0	31	0.0	-15.48	274.72	2.47	-13.01
CC1=C(C(=O)CN2C(=O)CCS2(=O)=O)SC=C1	REAL250004716936	0	28	0.0	-19.67	262.61	2.57	-17.10
COCC1=NOC=C1CN1C(=O)CCS1(=O)=O	REAL250004716937	0	29	0.0	-19.02	263.14	0.03	-18.99
O=C1CCS(=O)(=O)N1CCC1=CC=CC(Cl)=C1	REAL250004716938	0	29	0.0	-14.79	272.62	4.06	-10.73
COC1=CC=CC(C(F)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716939	0	33	0.0	-17.10	286.46	2.98	-14.12
O=C1CCS(=O)(=O)N1CC1=C(C(F)F)OC=N1	REAL250004716940	0	25	0.0	-17.56	232.16	-1.47	-19.03
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=CN=C1	REAL250004716941	0	27	0.0	-19.59	250.06	1.02	-18.57
O=C(CN1C(=O)CCS1(=O)=O)C1=CSN=C1	REAL250004716942	0	24	0.0	-21.68	240.79	0.52	-21.16
CC1=CC(C(=O)CN2C(=O)CCS2(=O)=O)=NN1C	REAL250004716943	0	31	0.0	-23.41	278.87	1.22	-22.19
CC1=C(CN2C(=O)CCS2(=O)=O)C(C(F)(F)F)=CO1	REAL250004716944	0	29	0.0	-14.39	258.03	2.72	-11.67
O=C1CCS(=O)(=O)N1CC1=NC2=C(COCC2)S1	REAL250004716945	0	30	0.0	-17.32	273.85	0.12	-17.20
O=C1CCS(=O)(=O)N1CC1CCC(F)(F)CC1	REAL250004716946	0	32	0.0	-14.86	262.77	3.04	-11.82
COC1=CC=C(F)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716947	0	30	0.0	-16.53	262.34	2.07	-14.46
COCC1=NN=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004716948	0	28	0.0	-21.42	260.19	-5.22	-26.64
CC1=NOC(C(C)C)=C1CN1C(=O)CCS1(=O)=O	REAL250004716949	0	34	0.0	-13.48	277.83	3.11	-10.37
CCC(CN1C(=O)CCS1(=O)=O)CC(F)(F)F	REAL250004716950	0	31	0.0	-13.32	261.46	2.62	-10.70
CC1(C)CC(CCN2C(=O)CCS2(=O)=O)C(=O)N1	REAL250004716951	0	36	0.0	-20.87	296.02	0.30	-20.57
O=C(CN1C(=O)CCS1(=O)=O)C1=CN=C2N=CC=CN12	REAL250004716952	0	30	0.0	-27.62	275.08	3.76	-23.86
O=C(CN1C(=O)CCS1(=O)=O)C1=CC2=CC=CC=C2N1	REAL250004716953	0	32	0.0	-20.36	288.68	2.79	-17.57
O=C1CCS(=O)(=O)N1CCC1CC2CCC1C2	REAL250004716954	0	36	0.0	-13.72	281.05	4.07	-9.65
O=C1CCS(=O)(=O)N1CC1=CN(C2CC2)N=N1	REAL250004716955	0	29	0.0	-20.48	261.02	0.80	-19.68
CC1=CC=C(F)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716956	0	29	0.0	-15.87	255.75	3.61	-12.26
CC1=CC(CN2C(=O)CCS2(=O)=O)=CC=C1Cl	REAL250004716957	0	29	0.0	-13.11	267.72	3.93	-9.18
CC1(C)CCCN1C(=O)CN1C(=O)CCS1(=O)=O	REAL250004716958	0	36	0.0	-20.28	293.19	2.06	-18.22
O=C1CCS(=O)(=O)N1CC=CBr	REAL250004716959	0	20	0.0	-14.34	208.56	1.04	-13.30
CC1=NC(C)=C(C(=O)CN2C(=O)CCS2(=O)=O)S1	REAL250004716960	0	30	0.0	-20.70	279.82	1.41	-19.29
CC1=CC(Cl)=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716961	0	29	0.0	-14.21	272.09	3.95	-10.26
CC(C)(C)O[C@H]1C[C@@H](CN2C(=O)CCS2(=O)=O)C1	REAL250004716962	0	39	0.0	-14.63	312.33	2.93	-11.70
N#CC1=CC(CN2C(=O)CCS2(=O)=O)=C(F)C=C1F	REAL250004716963	0	27	0.0	-16.32	259.49	3.20	-13.12
CC(C)(C)[Si](C)(C)OCN1C(=O)CCS1(=O)=O	REAL250004716964	0	38	0.0	-16.52	313.12	3.22	-13.30
O=C1CCS(=O)(=O)N1CC1=COC(C(F)(F)F)=N1	REAL250004716965	0	25	0.0	-16.86	251.40	-1.45	-18.31
O=C1CCS(=O)(=O)N1CC1=COC(C(F)F)=N1	REAL250004716966	0	25	0.0	-19.75	245.06	-1.62	-21.37
O=C(CN1C(=O)CCS1(=O)=O)C1=CN=C2NC=CC=C12	REAL250004716967	0	31	0.0	-36.26	278.64	1.99	-34.27
CC(=O)OC1=CC(C)=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004716968	0	35	0.0	-19.84	310.94	4.67	-15.17
O=C1CCS(=O)(=O)N1CC1=CC=C2CCOCC2=C1	REAL250004716969	0	34	0.0	-15.65	287.66	2.87	-12.78
O=C1CCS(=O)(=O)N1CC1=CC=C2COCCC2=C1	REAL250004716970	0	34	0.0	-15.56	287.65	2.87	-12.69
CN(C(=O)CN1C(=O)CCS1(=O)=O)C1CCCC1	REAL250004716971	0	36	0.0	-20.12	292.23	2.23	-17.89
O=C(CN1C(=O)CCS1(=O)=O)N1CCC2=CC=CC=C21	REAL250004716972	0	34	0.0	-22.01	288.64	3.14	-18.87
CCN1C=C(C(=O)CN2C(=O)CCS2(=O)=O)C=N1	REAL250004716973	0	31	0.0	-21.04	281.58	1.56	-19.48
O=C1CCS(=O)(=O)N1CC1CCC2C(C1)C2(F)F	REAL250004716974	0	33	0.0	-16.07	268.17	3.57	-12.50
O=C1CCS(=O)(=O)N1CC1CC2(CC2(F)F)C1	REAL250004716975	0	30	0.0	-15.51	265.84	3.47	-12.04
O=C1CCS(=O)(=O)N1CC1(C2CCCCO2)CC1	REAL250004716976	0	37	0.0	-14.36	281.94	3.25	-11.11
CC1=CC(CN2C(=O)CCS2(=O)=O)=CC=C1F	REAL250004716977	0	29	0.0	-13.52	258.98	3.52	-10.00
O=C1CCS(=O)(=O)N1CC1=C2SC=CC2=CC=C1	REAL250004716978	0	29	0.0	-18.04	265.67	4.53	-13.51
CC1=NN(C)C(C(=O)CN2C(=O)CCS2(=O)=O)=C1	REAL250004716979	0	31	0.0	-20.20	277.13	1.23	-18.97
O=C1CCS(=O)(=O)N1CC1CN2CC(CCC2=O)O1	REAL250004716980	0	35	0.0	-20.07	280.04	1.41	-18.66
O=C1CCS(=O)(=O)N1CC1=C(C(F)(F)F)OC=N1	REAL250004716981	0	25	0.0	-17.33	239.36	-1.20	-18.53
O=C1CCS(=O)(=O)N1CC1CC2=CC=CC=C2O1	REAL250004716982	0	31	0.0	-17.10	266.29	3.63	-13.47
O=C1CCS(=O)(=O)N1CC1=CON=C1C1CCC1	REAL250004716983	0	32	0.0	-14.11	265.14	3.22	-10.89
CN1N=NC(CN2C(=O)CCS2(=O)=O)=C1C(F)(F)F	REAL250004716984	0	28	0.0	-17.69	257.11	-0.01	-17.70
CC(C)(C)CNC(=O)CN1C(=O)CCS1(=O)=O	REAL250004716985	0	35	0.0	-20.74	291.67	0.59	-20.15
O=C1CCS(=O)(=O)N1CC1=NN=C(N2CCCC2)O1	REAL250004716986	0	33	0.0	-20.14	285.06	-3.72	-23.86
COC1=CC=C(F)C=C1CN1C(=O)CCS1(=O)=O	REAL250004716987	0	30	0.0	-14.22	260.45	3.46	-10.76
O=C(CN1C(=O)CCS1(=O)=O)N1CCOCC1	REAL250004716988	0	31	0.0	-20.68	263.40	-0.94	-21.62
CC1=C(Cl)C=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716989	0	29	0.0	-15.86	261.38	4.13	-11.73
CC(F)(F)C1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004716990	0	27	0.0	-18.43	259.42	-0.75	-19.18
COC(=O)CC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716991	0	35	0.0	-21.34	302.36	4.43	-16.91
CC1=NC(Cl)=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716992	0	28	0.0	-17.73	260.65	2.27	-15.46
CC(C)(C)OC(=O)CCCCN1C(=O)CCS1(=O)=O	REAL250004716993	0	40	0.0	-16.96	327.65	4.14	-12.82
O=C1CCS(=O)(=O)N1CC1=CSC(Cl)=C1	REAL250004716994	0	23	0.0	-12.98	240.56	2.37	-10.61
COC1=CC=C(C)N=C1CN1C(=O)CCS1(=O)=O	REAL250004716995	0	32	0.0	-17.58	274.29	1.92	-15.66
CC1=CC(CN2C(=O)CCS2(=O)=O)=CN=C1Cl	REAL250004716996	0	28	0.0	-15.55	264.52	2.01	-13.54
CC(=O)NC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004716997	0	33	0.0	-16.11	273.78	2.57	-13.54
O=C1CC(C2=CC=C(CN3C(=O)CCS3(=O)=O)C=C2)C1	REAL250004716998	0	35	0.0	-17.35	302.40	4.47	-12.88
O=C1CCS(=O)(=O)N1CC1CCC2C(CC1)C2(F)F	REAL250004716999	0	36	0.0	-14.57	285.43	4.19	-10.38
COC1(OC)CC(CN2C(=O)CCS2(=O)=O)C1	REAL250004717000	0	34	0.0	-15.26	284.30	0.75	-14.51
O=C1CCS(=O)(=O)N1CC1CC(C(F)(F)F)C1	REAL250004717001	0	29	0.0	-14.11	260.84	2.82	-11.29
CS(=O)(=O)CCC(=O)CN1C(=O)CCS1(=O)=O	REAL250004717002	0	30	0.0	-25.30	282.07	-1.72	-27.02
C=CCC1=CC=CC=C1CN1C(=O)CCS1(=O)=O	REAL250004717003	0	33	0.0	-15.88	280.16	4.95	-10.93
C=CCC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004717004	0	33	0.0	-13.84	288.03	4.81	-9.03
O=C1CCS(=O)(=O)N1CC1CCC2(CC2(F)F)CC1	REAL250004717005	0	36	0.0	-14.59	294.99	4.38	-10.21
CC1(C)CCCC(CN2C(=O)CCS2(=O)=O)C1	REAL250004717006	0	38	0.0	-12.86	285.86	3.79	-9.07
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=NC=C1	REAL250004717007	0	27	0.0	-21.29	250.07	1.05	-20.24
CCC1=CSC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004717008	0	28	0.0	-16.04	262.15	1.30	-14.74
CCOC(=O)C1=CON=C1CN1C(=O)CCS1(=O)=O	REAL250004717009	0	31	0.0	-19.67	278.52	2.43	-17.24
COC1=NC=C(CN2C(=O)CCS2(=O)=O)C=C1C	REAL250004717010	0	32	0.0	-15.08	279.62	0.24	-14.84
CC(C)C1=NC=C(CN2C(=O)CCS2(=O)=O)S1	REAL250004717011	0	31	0.0	-15.86	283.15	2.10	-13.76
COCC1=CC(CN2C(=O)CCS2(=O)=O)=NO1	REAL250004717012	0	29	0.0	-18.71	265.01	-0.01	-18.72
O=C1CCS(=O)(=O)N1CC1=NOC2=C1CCCCC2	REAL250004717013	0	35	0.0	-17.02	282.51	3.23	-13.79
CC(C)(C)C1=NOC=C1CN1C(=O)CCS1(=O)=O	REAL250004717014	0	34	0.0	-17.82	282.95	2.60	-15.22
CC(C)=C(Br)CN1C(=O)CCS1(=O)=O	REAL250004717015	0	26	0.0	-13.24	237.62	2.37	-10.87
CC(C)(C)OCCCCCCN1C(=O)CCS1(=O)=O	REAL250004717016	0	44	0.0	-15.22	350.10	4.04	-11.18
CCC1CCC(CN2C(=O)CCS2(=O)=O)CC1	REAL250004717017	0	38	0.0	-12.85	283.68	3.91	-8.94
O=C1CCS(=O)(=O)N1CC1CCCCC1C(F)(F)F	REAL250004717018	0	35	0.0	-13.94	271.89	3.37	-10.57
O=C(CN1C(=O)CCS1(=O)=O)C1(C(F)(F)F)CC1	REAL250004717019	0	28	0.0	-16.59	261.16	2.09	-14.50
O=C1CCS(=O)(=O)N1CC1=CSC(C(F)(F)F)=C1	REAL250004717020	0	26	0.0	-13.37	264.17	2.95	-10.42
O=C1CCS(=O)(=O)N1CC1=C(C(F)(F)F)SC=C1	REAL250004717021	0	26	0.0	-16.56	258.64	3.13	-13.43
O=C1CCS(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004717022	0	29	0.0	-17.18	261.61	2.44	-14.74
O=C1CCS(=O)(=O)N1CC1CCC2(CC2(F)F)C1	REAL250004717023	0	33	0.0	-14.56	277.03	4.18	-10.38
CCOC(=O)OCCN1C(=O)CCS1(=O)=O	REAL250004717024	0	29	0.0	-17.84	261.56	1.74	-16.10
O=C1CCS(=O)(=O)N1CC1CCCCC12CCC2	REAL250004717025	0	39	0.0	-12.81	287.14	4.25	-8.56
O=C(CN1C(=O)CCS1(=O)=O)C1=CC=NC=C1	REAL250004717026	0	27	0.0	-21.29	250.07	1.05	-20.24
O=C(CN1C(=O)CCS1(=O)=O)C1=CN=C2C=CC=CN12	REAL250004717027	0	31	0.0	-25.18	280.12	3.22	-21.96
O=C1CCS(=O)(=O)N1CC1=NOC(N2CCCC2)=N1	REAL250004717028	0	33	0.0	-19.03	284.66	-1.52	-20.55
CN(C)C1=NN=C(CN2C(=O)CCS2(=O)=O)O1	REAL250004717029	0	29	0.0	-21.08	262.44	-3.39	-24.47
CC(C)N1CC(C)(CN2C(=O)CCS2(=O)=O)C1=O	REAL250004717030	0	36	0.0	-17.21	296.00	1.72	-15.49
O=C1CCS(=O)(=O)N1CC1=CC=C(Cl)C(F)=C1F	REAL250004717031	0	26	0.0	-15.76	254.71	3.60	-12.16
CC1=NC(CN2C(=O)CCS2(=O)=O)=C(C)S1	REAL250004717032	0	28	0.0	-15.93	254.27	1.31	-14.62
CC1CCC(CCN2C(=O)CCS2(=O)=O)CC1	REAL250004717033	0	38	0.0	-13.63	297.51	4.31	-9.32
O=C1CCS(=O)(=O)N1CC1=CSC=C1C(F)(F)F	REAL250004717034	0	26	0.0	-16.11	257.20	2.91	-13.20
O=C1CCS(=O)(=O)N1CCCCCC1OCCO1	REAL250004717035	0	37	0.0	-16.72	307.80	1.77	-14.95
COCC1=NC=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004717036	0	31	0.0	-18.48	279.65	-0.30	-18.78
COCCOCCCN1C(=O)CCS1(=O)=O	REAL250004717037	0	33	0.0	-17.84	285.13	-0.18	-18.02
CC(C)C1=NOC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004717038	0	30	0.0	-17.64	268.30	-0.53	-18.17
N#CC1=CC(F)=CC(C#CCN2C(=O)CCS2(=O)=O)=C1	REAL250004717039	0	29	0.0	-17.64	289.35	4.74	-12.90
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C(C)=N1	REAL250004717040	0	32	0.0	-18.13	274.90	0.39	-17.74
O=C1CCS(=O)(=O)N1C[C@@H]1CC=CC[C@H]1C(F)(F)F	REAL250004717041	0	33	0.0	-14.27	272.77	4.03	-10.24
O=C(CN1C(=O)CCS1(=O)=O)CC(F)(F)F	REAL250004717042	0	24	0.0	-22.88	235.63	1.13	-21.75
O=C(CN1C(=O)CCS1(=O)=O)C1=CC(F)=CC(F)=C1	REAL250004717043	0	28	0.0	-17.99	267.88	2.92	-15.07
CC1=CC=C(C(=O)CN2C(=O)CCS2(=O)=O)O1	REAL250004717044	0	28	0.0	-20.51	259.37	1.80	-18.71
CC(C)OC(=O)OCN1C(=O)CCS1(=O)=O	REAL250004717045	0	29	0.0	-18.46	255.80	1.52	-16.94
CN1C([N+](=O)[O-])=CN=C1CN1C(=O)CCS1(=O)=O	REAL250004717046	0	28	0.0	-17.07	255.56	2.70	-14.37
N#CCC1=CC=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004717047	0	29	0.0	-23.87	270.93	2.08	-21.79
CC(=O)NCC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1	REAL250004717048	0	36	0.0	-19.11	316.12	1.80	-17.31
O=C1CCS(=O)(=O)N1CC1=CC=CC([N+](=O)[O-])=C1F	REAL250004717049	0	28	0.0	-20.87	258.57	3.67	-17.20
CC1=NC2=CC=CC(CN3C(=O)CCS3(=O)=O)=C2O1	REAL250004717050	0	31	0.0	-17.93	271.27	1.45	-16.48
CC(F)(F)C1=CC=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004717051	0	31	0.0	-15.57	283.19	2.73	-12.84
O=C1CCS(=O)(=O)N1CC1=NOC(C2CCCC2)=C1	REAL250004717052	0	35	0.0	-17.25	296.90	3.61	-13.64
O=C1CCS(=O)(=O)N1CCC=CBr	REAL250004717053	0	23	0.0	-14.02	230.26	1.80	-12.22
CC(C)(C)C1CC(CN2C(=O)CCS2(=O)=O)C1	REAL250004717054	0	38	0.0	-12.93	290.04	4.16	-8.77
CC1(C)CC(CCN2C(=O)CCS2(=O)=O)CO1	REAL250004717055	0	36	0.0	-15.21	293.02	2.07	-13.14
O=C1CCS(=O)(=O)N1CC1CC2(C1)CC(F)(F)C2	REAL250004717056	0	33	0.0	-15.15	283.80	3.86	-11.29
O=C1CCS(=O)(=O)N1CC1=NC=C(C2=CC=CC=C2)O1	REAL250004717057	0	32	0.0	-20.42	289.37	1.29	-19.13
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C=N1	REAL250004717058	0	29	0.0	-15.06	259.61	-0.50	-15.56
COC1=CC=CN=C1CN1C(=O)CCS1(=O)=O	REAL250004717059	0	29	0.0	-17.44	253.38	1.47	-15.97
CC1=CN=C(F)C(CN2C(=O)CCS2(=O)=O)=C1	REAL250004717060	0	28	0.0	-17.68	249.46	1.54	-16.14
CC1=CC(F)=NC=C1CN1C(=O)CCS1(=O)=O	REAL250004717061	0	28	0.0	-18.56	249.54	1.84	-16.72
O=C1CCS(=O)(=O)N1CC1CCC(CO)CO1	REAL250004717062	0	34	0.0	-16.52	274.37	-1.16	-17.68
CC1(C)COCC(CN2C(=O)CCS2(=O)=O)O1	REAL250004717063	0	34	0.0	-15.04	273.44	1.25	-13.79
COC1=CC=C(CN2C(=O)CCS2(=O)=O)C(F)=C1	REAL250004717064	0	30	0.0	-15.10	261.72	2.33	-12.77
CCC1=NSC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004717065	0	27	0.0	-16.19	257.55	0.68	-15.51
O=C1CCS(=O)(=O)N1CC1=CC=CC(OCC2CC2)=C1	REAL250004717066	0	37	0.0	-15.54	315.23	4.63	-10.91
COCCCC1=CC=CC(CN2C(=O)CCS2(=O)=O)=C1	REAL250004717067	0	39	0.0	-15.27	330.39	4.11	-11.16
O=C1CCS(=O)(=O)N1CC1(C2CCCO2)CC1	REAL250004717068	0	34	0.0	-14.10	268.56	2.43	-11.67
CC1=CC=C(CN2C(=O)CCS2(=O)=O)C=C1[N+](=O)[O-]	REAL250004717069	0	31	0.0	-17.90	276.46	4.02	-13.88
CCCCCSCCN1C(=O)CCS1(=O)=O	REAL250004717070	0	35	0.0	-14.76	305.17	4.21	-10.55
CN1C=C(CN2C(=O)CCS2(=O)=O)C(C(F)(F)F)=N1	REAL250004717071	0	29	0.0	-20.42	275.78	1.82	-18.60
O=C1CCS(=O)(=O)N1CC1=CC(C(F)(F)F)=CS1	REAL250004717072	0	26	0.0	-13.94	264.38	2.94	-11.00
O=C1CCS(=O)(=O)N1CC1=NC=CN=C1C(F)(F)F	REAL250004717073	0	27	0.0	-18.79	253.43	0.16	-18.63
CN1C=C([N+](=O)[O-])C(CN2C(=O)CCS2(=O)=O)=N1	REAL250004717074	0	28	0.0	-22.70	259.27	1.36	-21.34
O=C1CCS(=O)(=O)N1CC1CCC(=C(F)F)CC1	REAL250004717075	0	33	0.0	-13.95	274.01	3.52	-10.43
COC1=NC(C)=CC(CN2C(=O)CCS2(=O)=O)=N1	REAL250004717076	0	31	0.0	-19.58	277.86	-1.97	-21.55
C=C(Br)CCN1C(=O)CCS1(=O)=O	REAL250004717077	0	23	0.0	-14.62	230.37	1.71	-12.91
O=C1CCS(=O)(=O)N1CC1CCC=CCCC1	REAL250004717078	0	36	0.0	-13.14	271.20	3.74	-9.40
CC1=NOC(C)=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717079	0	36	0.0	-11.10	295.91	1.31	-9.79
CC1=NOC(C)=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717079	1	35	-1.0	-34.00	291.28	0.87	-33.13
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)NC(N)=O)C1=O	REAL250004717080	0	32	0.0	-27.32	276.53	-4.02	-31.34
CC(C)[C@@H]1NS(=O)(=O)N(CCOC2=CC=CC=C2)C1=O	REAL250004717081	0	38	0.0	-11.87	313.24	2.75	-9.12
CC1=NN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717082	0	32	0.0	-16.23	278.11	-4.62	-20.85
CC1=NN=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004717082	1	31	-1.0	-40.56	275.86	-5.01	-45.57
CNC(=O)NC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717083	0	35	0.0	-27.51	298.46	-2.61	-30.12
CNC(=O)NC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717083	1	34	-1.0	-54.15	298.22	-2.98	-57.13
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=CC=CN2)C1=O	REAL250004717084	0	34	0.0	-18.19	291.07	0.27	-17.92
CCCCNC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717085	0	40	0.0	-15.96	327.30	-0.46	-16.42
CCCCNC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717085	1	39	-1.0	-43.45	327.10	-0.83	-44.28
CCNC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717086	0	34	0.0	-16.19	284.30	-2.00	-18.19
CCNC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717086	1	33	-1.0	-43.80	284.11	-2.37	-46.17
C=CCNC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717087	0	35	0.0	-15.95	297.11	-1.44	-17.39
C=CCNC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717087	1	34	-1.0	-43.56	296.67	-1.81	-45.37
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)OC(C)(C)C)C1=O	REAL250004717088	0	39	0.0	-12.75	313.60	1.64	-11.11
CC(C)OCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717089	0	37	0.0	-10.05	299.14	0.98	-9.07
CC(C)OCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717089	1	36	-1.0	-36.78	297.82	0.06	-36.72
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=CN(C)C=C2)C1=O	REAL250004717090	0	37	0.0	-16.70	316.56	2.20	-14.50
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)NCCC#N)C1=O	REAL250004717091	0	35	0.0	-23.54	305.16	-1.49	-25.03
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC(C#N)=C2)C1=O	REAL250004717092	0	35	0.0	-12.27	305.14	2.79	-9.48
CC(C)OC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717093	0	36	0.0	-13.70	300.86	1.28	-12.42
CC(C)OC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717093	1	35	-1.0	-39.05	298.42	0.87	-38.18
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)N2CCCC2)C1=O	REAL250004717094	0	38	0.0	-16.66	310.23	0.40	-16.26
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=CC=CC=C2)C1=O	REAL250004717095	0	36	0.0	-15.71	306.99	2.43	-13.28
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCCC2)C1=O	REAL250004717096	0	40	0.0	-8.35	300.71	2.43	-5.92
CCCCOC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717097	0	39	0.0	-13.27	323.59	2.12	-11.15
CCCCOC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717097	1	38	-1.0	-37.93	321.24	1.74	-36.19
CC1=CC=CC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717098	0	37	0.0	-10.86	291.30	3.32	-7.54
CC1=CC=CC=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717098	1	36	-1.0	-37.63	288.57	2.94	-34.69
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC=C2F)C1=O	REAL250004717099	0	34	0.0	-10.86	286.54	2.59	-8.27
CCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717100	0	34	0.0	-10.27	278.89	0.23	-10.04
CCOCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717100	1	33	-1.0	-36.74	277.55	-0.70	-37.44
CCOC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717101	0	33	0.0	-13.13	280.58	0.56	-12.57
CCOC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717101	1	32	-1.0	-38.31	278.23	0.17	-38.14
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(C#N)C=C2)C1=O	REAL250004717102	0	35	0.0	-11.40	307.13	2.84	-8.56
COC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717103	0	30	0.0	-13.81	258.66	-0.38	-14.19
COC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717103	1	29	-1.0	-38.22	256.39	-0.77	-38.99
CC1=CC=C(C)C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717104	0	40	0.0	-11.03	311.31	3.94	-7.09
CC1=CC=C(C)C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717104	1	39	-1.0	-38.16	309.78	3.59	-34.57
CC(C)[C@@H]1NS(=O)(=O)N(CC=CC2=CC=CC=C2)C1=O	REAL250004717105	0	38	0.0	-10.86	317.05	3.72	-7.14
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC(F)=C2)C1=O	REAL250004717106	0	34	0.0	-10.17	290.68	2.47	-7.70
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)N(C)C)C1=O	REAL250004717107	0	34	0.0	-16.47	282.30	-0.91	-17.38
CC1=CC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C=C1	REAL250004717108	0	37	0.0	-9.42	307.68	3.12	-6.30
CC1=CC=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)C=C1	REAL250004717108	1	36	-1.0	-35.86	305.17	2.72	-33.14
CC(C)CNC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717109	0	40	0.0	-15.82	324.68	-0.49	-16.31
CC(C)CNC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717109	1	39	-1.0	-43.41	324.49	-0.86	-44.27
CCCNC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717110	0	37	0.0	-16.13	305.80	-1.23	-17.36
CCCNC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717110	1	36	-1.0	-43.70	305.60	-1.60	-45.30
CCN(CC)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717111	0	40	0.0	-16.03	322.37	0.99	-15.04
CCN(CC)C(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717111	1	39	-1.0	-44.03	320.06	0.61	-43.42
CC(C)[C@@H]1NS(=O)(=O)N(CCCC2=CC=CC=C2)C1=O	REAL250004717112	0	40	0.0	-10.38	329.37	3.98	-6.40
COC1=CC=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717113	0	38	0.0	-11.49	315.55	1.72	-9.77
COC1=CC=CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717113	1	37	-1.0	-37.31	313.28	1.34	-35.97
CC(C)NC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717114	0	37	0.0	-16.14	304.91	-1.18	-17.32
CC(C)NC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717114	1	36	-1.0	-44.38	304.44	-1.56	-45.94
CCC(C)NC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717115	0	40	0.0	-15.99	325.54	-0.22	-16.21
CCC(C)NC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717115	1	39	-1.0	-44.49	325.41	-0.59	-45.08
CC1=NC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=CS1	REAL250004717116	0	33	0.0	-11.86	292.58	0.12	-11.74
CC1=NC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=CS1	REAL250004717116	1	32	-1.0	-39.31	290.48	-0.24	-39.55
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCCO2)C1=O	REAL250004717117	0	38	0.0	-10.25	299.70	0.73	-9.52
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)NC2CC2)C1=O	REAL250004717118	0	35	0.0	-15.83	294.49	-1.14	-16.97
CC1=CC=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717119	0	37	0.0	-9.52	307.44	3.09	-6.43
CC1=CC=CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717119	1	36	-1.0	-36.04	305.16	2.72	-33.32
C=C(Cl)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717120	0	28	0.0	-9.44	252.39	0.59	-8.85
C=C(Cl)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717120	1	27	-1.0	-33.41	251.14	0.05	-33.36
CC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=CC(C)=C1	REAL250004717121	0	40	0.0	-9.54	329.22	3.75	-5.79
CC1=CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=CC(C)=C1	REAL250004717121	1	39	-1.0	-36.99	326.82	3.37	-33.62
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004717122	0	34	0.0	-9.43	292.73	2.51	-6.92
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C(C)(C)C)C1=O	REAL250004717123	0	38	0.0	-13.66	307.38	1.37	-12.29
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=NO2)C1=O	REAL250004717124	0	30	0.0	-12.71	261.00	-0.01	-12.72
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC(F)=C2)C1=O	REAL250004717125	0	34	0.0	-10.17	290.68	2.47	-7.70
CC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717126	0	33	0.0	-13.40	282.97	0.56	-12.84
CC1=CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=NO1	REAL250004717126	1	32	-1.0	-40.57	280.95	0.18	-40.39
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCO2)C1=O	REAL250004717127	0	35	0.0	-10.87	280.73	0.34	-10.53
CC1=CC=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717128	0	37	0.0	-9.52	307.44	3.09	-6.43
CC1=CC=CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717128	1	36	-1.0	-36.04	305.16	2.72	-33.32
C#CCNC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717129	0	33	0.0	-15.92	290.06	-1.50	-17.42
C#CCNC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717129	1	32	-1.0	-43.09	289.88	-1.87	-44.96
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=CC=CC=C2)C1=O	REAL250004717130	0	36	0.0	-15.71	306.99	2.43	-13.28
CC(C)[C@@H]1NS(=O)(=O)N(CCC(F)(F)F)C1=O	REAL250004717131	0	30	0.0	-9.30	265.86	0.54	-8.76
CC1=NOC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717132	0	33	0.0	-13.12	282.97	0.59	-12.53
CC1=NOC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717132	1	32	-1.0	-37.19	281.00	0.21	-36.98
CC1=NC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717133	0	32	0.0	-14.56	277.55	-2.04	-16.60
CC1=NC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=NO1	REAL250004717133	1	31	-1.0	-41.25	275.54	-2.42	-43.67
CC(C)[C@@H]1NS(=O)(=O)N(CC=CCl)C1=O	REAL250004717134	0	28	0.0	-9.62	254.05	0.55	-9.07
COC1=CC=CC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717135	0	38	0.0	-10.01	308.69	2.83	-7.18
COC1=CC=CC=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717135	1	37	-1.0	-38.62	305.97	2.69	-35.93
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC(C#N)=C2)C1=O	REAL250004717136	0	35	0.0	-12.27	305.14	2.79	-9.48
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NOC=C2)C1=O	REAL250004717137	0	30	0.0	-13.58	261.02	-0.26	-13.84
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC=C2C#N)C1=O	REAL250004717138	0	35	0.0	-13.50	294.86	2.82	-10.68
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=CC=CN2C)C1=O	REAL250004717139	0	37	0.0	-15.68	309.20	1.94	-13.74
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCO2)C1=O	REAL250004717140	0	35	0.0	-10.87	280.73	0.34	-10.53
CC1=CC=CC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717141	0	37	0.0	-10.86	291.30	3.32	-7.54
CC1=CC=CC=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717141	1	36	-1.0	-37.63	288.57	2.94	-34.69
CCC1=NN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717142	0	35	0.0	-15.68	299.62	-3.88	-19.56
CCC1=NN=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004717142	1	34	-1.0	-38.45	297.51	-4.24	-42.69
CC1=NOC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717143	0	32	0.0	-13.71	277.60	-1.96	-15.67
CC1=NOC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717143	1	31	-1.0	-36.03	275.29	-2.33	-38.36
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)N2CCC2)C1=O	REAL250004717144	0	35	0.0	-17.89	292.11	-0.40	-18.29
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)NCC2CC2)C1=O	REAL250004717145	0	38	0.0	-15.98	315.90	-0.45	-16.43
CCC1=NOC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717146	0	35	0.0	-13.52	299.04	-1.34	-14.86
CCC1=NOC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717146	1	34	-1.0	-36.38	296.77	-1.72	-38.10
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC=N2)C1=O	REAL250004717147	0	33	0.0	-12.17	280.96	0.60	-11.57
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CSC=N2)C1=O	REAL250004717148	0	30	0.0	-11.68	270.62	-0.58	-12.26
CCN(C)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717149	0	37	0.0	-16.97	302.48	0.07	-16.90
CCN(C)C(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717149	1	36	-1.0	-45.36	301.93	-0.31	-45.67
CCCCC(CC)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717150	0	45	0.0	-8.03	341.62	3.49	-4.54
CCCCC(CC)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717150	1	44	-1.0	-35.09	338.96	3.07	-32.02
CCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717151	0	39	0.0	-8.75	312.46	2.52	-6.23
CCCCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717151	1	38	-1.0	-34.13	309.81	2.13	-32.00
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCC2)C1=O	REAL250004717152	0	37	0.0	-8.25	286.39	2.25	-6.00
CCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717153	0	39	0.0	-8.75	312.46	2.52	-6.23
CCCCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717153	1	38	-1.0	-34.13	309.81	2.13	-32.00
CCCCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717154	0	45	0.0	-8.68	355.46	4.08	-4.60
CCCCCCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717154	1	44	-1.0	-34.04	352.84	3.68	-30.36
CCCCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717155	0	45	0.0	-8.68	355.46	4.08	-4.60
CCCCCCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717155	1	44	-1.0	-34.04	352.84	3.68	-30.36
CCCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717156	0	42	0.0	-8.71	333.96	3.30	-5.41
CCCCCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717156	1	41	-1.0	-34.07	331.34	2.91	-31.16
CCCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717157	0	42	0.0	-8.71	333.96	3.30	-5.41
CCCCCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717157	1	41	-1.0	-34.07	331.34	2.91	-31.16
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC(=O)N(C)C=C2)C1=O	REAL250004717158	0	37	0.0	-18.70	308.60	1.19	-17.51
CCOC(=O)CCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717159	0	39	0.0	-14.34	325.28	1.91	-12.43
CCOC(=O)CCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717159	1	38	-1.0	-39.60	322.67	1.52	-38.08
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NC=CN2C)C1=O	REAL250004717160	0	34	0.0	-13.80	281.14	0.91	-12.89
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC=N2)C1=O	REAL250004717161	0	33	0.0	-12.17	280.96	0.60	-11.57
CCCCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717162	0	40	0.0	-10.13	321.89	1.81	-8.32
CCCCOCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717162	1	39	-1.0	-36.85	320.55	0.88	-35.97
CCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717163	0	34	0.0	-10.27	278.89	0.23	-10.04
CCOCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717163	1	33	-1.0	-36.74	277.55	-0.70	-37.44
CC1=C(C)OC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717164	0	36	0.0	-14.81	304.10	-1.43	-16.24
CC1=C(C)OC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717164	1	35	-1.0	-40.90	301.97	-1.80	-42.70
C=C(Br)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717165	0	28	0.0	-9.09	255.75	0.72	-8.37
C=C(Br)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717165	1	27	-1.0	-33.32	253.66	0.11	-33.21
CC(C)[C@@H]1NS(=O)(=O)N(CCN2C=CC=N2)C1=O	REAL250004717166	0	34	0.0	-12.16	288.47	0.42	-11.74
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)N(C)C2CC2)C1=O	REAL250004717167	0	38	0.0	-16.82	308.72	0.51	-16.31
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)NCC#N)C1=O	REAL250004717168	0	32	0.0	-17.06	283.65	-2.26	-19.32
CCC1=NC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717169	0	35	0.0	-14.03	299.04	-1.28	-15.31
CCC1=NC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=NO1	REAL250004717169	1	34	-1.0	-39.76	296.81	-1.66	-41.42
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004717170	0	34	0.0	-9.43	292.73	2.51	-6.92
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC=C2F)C1=O	REAL250004717171	0	34	0.0	-10.86	286.54	2.59	-8.27
CC(C)[C@@H]1NS(=O)(=O)N(C2C=CCCC2)C1=O	REAL250004717172	0	35	0.0	-8.88	276.60	1.76	-7.12
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN=NN2C)C1=O	REAL250004717173	0	32	0.0	-16.45	271.06	-1.42	-17.87
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN=C3CCCN23)C1=O	REAL250004717174	0	37	0.0	-19.09	306.60	1.96	-17.13
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)OC(C)(C)C)C1=O	REAL250004717175	0	39	0.0	-12.75	313.60	1.64	-11.11
CC(C)[C@@H]1NS(=O)(=O)N(CCN2C=NC=N2)C1=O	REAL250004717176	0	33	0.0	-13.57	283.23	1.85	-11.72
CC(C)[C@@H]1NS(=O)(=O)N(C[Si](C)(C)C)C1=O	REAL250004717177	0	36	0.0	-9.08	291.15	3.93	-5.15
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCCC2)C1=O	REAL250004717178	0	40	0.0	-8.35	300.71	2.43	-5.92
CC1=NON=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717179	0	32	0.0	-14.76	272.78	-0.93	-15.69
CC1=NON=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717179	1	31	-1.0	-32.46	270.54	-1.31	-33.77
CC(C)[C@@H]1NS(=O)(=O)N(CCOCCO)C1=O	REAL250004717180	0	35	0.0	-12.60	290.26	-2.87	-15.47
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=NO2)C1=O	REAL250004717181	0	30	0.0	-12.71	261.00	-0.01	-12.72
CC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=CC(C)=C1	REAL250004717182	0	40	0.0	-9.54	329.22	3.75	-5.79
CC1=CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=CC(C)=C1	REAL250004717182	1	39	-1.0	-36.99	326.82	3.37	-33.62
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2CC2)C1=O	REAL250004717183	0	33	0.0	-14.30	281.16	1.14	-13.16
CC(C)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717184	0	35	0.0	-14.14	289.12	0.94	-13.20
CC(C)C(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717184	1	34	-1.0	-41.65	288.87	0.59	-41.06
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCOCC2)C1=O	REAL250004717185	0	38	0.0	-9.69	291.78	0.04	-9.65
CC(C)[C@@H]1NS(=O)(=O)N(CC(F)(F)C(F)F)C1=O	REAL250004717186	0	30	0.0	-13.66	268.45	0.67	-12.99
CCC1=CC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C=C1	REAL250004717187	0	40	0.0	-9.22	329.17	3.88	-5.34
CCC1=CC=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)C=C1	REAL250004717187	1	39	-1.0	-35.86	326.66	3.48	-32.38
CC(C)[C@@H]1NS(=O)(=O)N(CCCS(C)(=O)=O)C1=O	REAL250004717188	0	36	0.0	-21.52	311.61	-2.27	-23.79
COC(=O)CCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717189	0	36	0.0	-14.54	303.42	0.99	-13.55
COC(=O)CCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717189	1	35	-1.0	-39.74	300.81	0.59	-39.15
CSCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717190	0	34	0.0	-10.73	292.55	1.42	-9.31
CSCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717190	1	33	-1.0	-35.67	290.08	1.02	-34.65
COCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717191	0	40	0.0	-10.60	324.64	0.81	-9.79
COCCCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717191	1	39	-1.0	-35.67	322.02	0.41	-35.26
CC1=CN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717192	0	33	0.0	-14.17	283.44	-2.02	-16.19
CC1=CN=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004717192	1	32	-1.0	-40.14	281.13	-2.39	-42.53
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NC=NN2C)C1=O	REAL250004717193	0	33	0.0	-14.01	279.70	0.72	-13.29
C=C(CN1C(=O)[C@H](C(C)C)NS1(=O)=O)C(=O)OCC	REAL250004717194	0	37	0.0	-12.42	311.10	2.38	-10.04
C=C(CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O)C(=O)OCC	REAL250004717194	1	36	-1.0	-35.18	308.77	2.00	-33.18
CC(C)[C@@H]1NS(=O)(=O)N(CC2(C)COC2)C1=O	REAL250004717195	0	35	0.0	-9.38	276.23	-0.82	-10.20
CCSCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717196	0	34	0.0	-9.18	292.40	1.49	-7.69
CCSCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717196	1	33	-1.0	-33.64	290.17	1.12	-32.52
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCOC2)C1=O	REAL250004717197	0	35	0.0	-10.75	274.53	-0.64	-11.39
CC(C)OCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717198	0	40	0.0	-10.58	323.77	0.96	-9.62
CC(C)OCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717198	1	39	-1.0	-35.92	321.14	0.57	-35.35
CC1=CC=CC(C)=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717199	0	40	0.0	-8.02	302.93	3.56	-4.46
CC1=CC=CC(C)=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717199	1	39	-1.0	-35.43	302.43	3.14	-32.29
CON(C)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717200	0	35	0.0	-14.41	294.60	-1.03	-15.44
CON(C)C(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717200	1	34	-1.0	-41.73	293.97	-1.39	-43.12
CC1=CSC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717201	0	33	0.0	-11.90	292.58	0.15	-11.75
CC1=CSC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717201	1	32	-1.0	-36.61	290.55	-0.23	-36.84
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCOCC2)C1=O	REAL250004717202	0	38	0.0	-9.69	291.78	0.04	-9.65
COC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717203	0	30	0.0	-13.81	258.66	-0.38	-14.19
COC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717203	1	29	-1.0	-38.22	256.39	-0.77	-38.99
CCC1=CN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717204	0	36	0.0	-13.77	304.94	-1.24	-15.01
CCC1=CN=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004717204	1	35	-1.0	-39.81	302.61	-1.61	-41.42
CC(C)[C@@H]1NS(=O)(=O)N(CC(Cl)=CCl)C1=O	REAL250004717205	0	28	0.0	-10.53	267.31	0.97	-9.56
CCOC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717206	0	33	0.0	-13.13	280.58	0.56	-12.57
CCOC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717206	1	32	-1.0	-38.31	278.23	0.17	-38.14
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2CCCC2)C1=O	REAL250004717207	0	39	0.0	-14.29	311.79	2.22	-12.07
COC1=CC=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717208	0	37	0.0	-12.59	313.22	-0.93	-13.52
COC1=CC=CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717208	1	36	-1.0	-37.46	310.94	-1.31	-38.77
CC(C)[C@@H]1NS(=O)(=O)N(CCCCCCCO)C1=O	REAL250004717209	0	43	0.0	-11.27	345.38	-0.04	-11.31
CCOCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717210	0	37	0.0	-10.64	303.34	0.22	-10.42
CCOCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717210	1	36	-1.0	-35.82	300.88	-0.18	-36.00
CC(C)[C@@H]1NS(=O)(=O)N(CCC2CCCC2)C1=O	REAL250004717211	0	40	0.0	-8.67	312.20	2.79	-5.88
COCCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717212	0	38	0.0	-11.93	312.51	-0.49	-12.42
COCCOCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717212	1	37	-1.0	-38.62	311.18	-1.35	-39.97
CC(C)[C@@H]1NS(=O)(=O)N(CCCC(C)(C)C#N)C1=O	REAL250004717213	0	40	0.0	-12.50	323.82	2.27	-10.23
CC(C)[C@@H]1NS(=O)(=O)N(CCCS(C)(=O)=O)C1=O	REAL250004717214	0	36	0.0	-21.52	311.61	-2.27	-23.79
CC(C)[C@@H]1NS(=O)(=O)N(CC2(CO)COC2)C1=O	REAL250004717215	0	36	0.0	-12.03	287.35	-2.99	-15.02
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCOC2)C1=O	REAL250004717216	0	38	0.0	-10.23	295.06	0.21	-10.02
CC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=NN1C	REAL250004717217	0	37	0.0	-14.60	309.26	0.62	-13.98
CC1=CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=NN1C	REAL250004717217	1	36	-1.0	-43.78	306.09	0.22	-43.56
COCCC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717218	0	36	0.0	-14.64	301.90	-0.59	-15.23
COCCC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717218	1	35	-1.0	-39.76	299.61	-0.97	-40.73
CC(C)[C@@H]1NS(=O)(=O)N(CCC2CCOC2=O)C1=O	REAL250004717219	0	37	0.0	-16.07	302.55	1.29	-14.78
COC1=NC=CC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717220	0	37	0.0	-11.45	306.51	0.22	-11.23
COC1=NC=CC=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717220	1	36	-1.0	-38.00	303.89	0.10	-37.90
CSCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717221	0	34	0.0	-10.73	292.55	1.42	-9.31
CSCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717221	1	33	-1.0	-35.67	290.08	1.02	-34.65
CC(C)[C@@H]1NS(=O)(=O)N(CC=CCl)C1=O	REAL250004717222	0	28	0.0	-9.62	254.05	0.55	-9.07
CC(C)[C@@H]1NS(=O)(=O)N(CCCOC(C)(C)C)C1=O	REAL250004717223	0	43	0.0	-10.50	337.63	1.36	-9.14
CC(C)[C@@H]1NS(=O)(=O)N(CC2(C#N)CC2)C1=O	REAL250004717224	0	32	0.0	-14.35	269.93	1.58	-12.77
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=NN2C)C1=O	REAL250004717225	0	34	0.0	-11.96	280.46	-0.07	-12.03
CC1=NC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)S1	REAL250004717226	0	33	0.0	-11.48	292.69	0.38	-11.10
CC1=NC=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)S1	REAL250004717226	1	32	-1.0	-36.08	290.48	-0.01	-36.09
COC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=CC=N1	REAL250004717227	0	37	0.0	-11.85	311.35	-0.89	-12.74
COC1=CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=CC=N1	REAL250004717227	1	36	-1.0	-37.00	309.08	-1.27	-38.27
COCC#CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717228	0	33	0.0	-12.91	285.61	-0.09	-13.00
COCC#CCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717228	1	32	-1.0	-40.12	285.28	-0.42	-40.54
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)N(C)C2CC2)C1=O	REAL250004717229	0	38	0.0	-16.82	308.72	0.51	-16.31
COCCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717230	0	38	0.0	-11.93	312.51	-0.49	-12.42
COCCOCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717230	1	37	-1.0	-38.62	311.18	-1.35	-39.97
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NC=CS2)C1=O	REAL250004717231	0	30	0.0	-11.58	270.83	-0.45	-12.03
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=NC(C#N)=C2)C1=O	REAL250004717232	0	34	0.0	-13.76	301.90	0.95	-12.81
CCCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717233	0	42	0.0	-8.71	333.96	3.30	-5.41
CCCCCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717233	1	41	-1.0	-34.07	331.34	2.91	-31.16
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)N2CCCC2)C1=O	REAL250004717234	0	38	0.0	-16.66	310.23	0.40	-16.26
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)NCC2CC2)C1=O	REAL250004717235	0	38	0.0	-15.98	315.90	-0.45	-16.43
CC(C)[C@@H]1NS(=O)(=O)N(CC2=C(C3CC3)ON=C2)C1=O	REAL250004717236	0	37	0.0	-11.18	308.21	2.14	-9.04
COC(=O)CCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717237	0	36	0.0	-14.54	303.42	0.99	-13.55
COC(=O)CCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717237	1	35	-1.0	-39.74	300.81	0.59	-39.15
CC(C)[C@@H]1NS(=O)(=O)N(CCOC(=O)N(C)C)C1=O	REAL250004717238	0	38	0.0	-13.54	309.51	0.24	-13.30
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004717239	0	34	0.0	-9.43	292.73	2.51	-6.92
CC1=CC=CN=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717240	0	36	0.0	-11.75	293.84	1.23	-10.52
CC1=CC=CN=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717240	1	35	-1.0	-39.91	287.35	0.72	-39.19
CC1=NN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)S1	REAL250004717241	0	32	0.0	-13.77	287.49	-0.76	-14.53
CC1=NN=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)S1	REAL250004717241	1	31	-1.0	-40.59	284.96	-1.15	-41.74
CC(C)[C@@H]1NS(=O)(=O)N(CN2CCCCC2=O)C1=O	REAL250004717242	0	38	0.0	-14.33	299.90	0.86	-13.47
CC(C)[C@@H]1NS(=O)(=O)N(COC2=CC=CC=C2)C1=O	REAL250004717243	0	35	0.0	-12.30	294.62	0.68	-11.62
CC(C)COC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717244	0	39	0.0	-13.34	322.20	2.01	-11.33
CC(C)COC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717244	1	38	-1.0	-38.19	319.82	1.62	-36.57
CC(C)[C@@H]1NS(=O)(=O)N(CCOC(C)(C)C)C1=O	REAL250004717245	0	40	0.0	-9.91	313.01	1.36	-8.55
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(CO)C=C2)C1=O	REAL250004717246	0	38	0.0	-11.76	319.10	-0.23	-11.99
CC1=CN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)S1	REAL250004717247	0	33	0.0	-11.85	292.69	0.36	-11.49
CC1=CN=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)S1	REAL250004717247	1	32	-1.0	-36.91	290.67	-0.03	-36.94
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(C#N)C=C2)C1=O	REAL250004717248	0	35	0.0	-11.40	307.13	2.84	-8.56
CC(C)[C@@H]1NS(=O)(=O)N(CCN2C=CC=CC2=O)C1=O	REAL250004717249	0	37	0.0	-18.85	311.41	1.50	-17.35
CC1=CC=NC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717250	0	35	0.0	-13.93	297.69	0.29	-13.64
CC1=CC=NC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717250	1	34	-1.0	-42.54	295.62	-0.09	-42.63
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CN(C)N=N2)C1=O	REAL250004717251	0	33	0.0	-17.09	282.85	-1.08	-18.17
C=CCCC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717252	0	36	0.0	-14.55	302.57	1.66	-12.89
C=CCCC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717252	1	35	-1.0	-40.58	300.25	1.29	-39.29
COC1=CC=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717253	0	38	0.0	-11.49	315.55	1.72	-9.77
COC1=CC=CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717253	1	37	-1.0	-37.31	313.28	1.34	-35.97
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(C#N)C=N2)C1=O	REAL250004717254	0	34	0.0	-13.13	301.91	0.99	-12.14
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NC=C(C3CC3)O2)C1=O	REAL250004717255	0	37	0.0	-13.94	315.01	-0.41	-14.35
C=CCCC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717256	0	36	0.0	-14.55	302.57	1.66	-12.89
C=CCCC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717256	1	35	-1.0	-40.58	300.25	1.29	-39.29
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2CCOC2)C1=O	REAL250004717257	0	37	0.0	-16.50	304.57	-0.34	-16.84
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC(C)CC2)C1=O	REAL250004717258	0	43	0.0	-8.33	320.87	3.02	-5.31
CC(C)[C@@H]1[N-]S(=O)(=O)N(CC2CCC(C)CC2)C1=O	REAL250004717258	1	42	-1.0	-34.87	312.11	2.44	-32.43
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCC(C)C2)C1=O	REAL250004717259	0	43	0.0	-8.28	324.79	3.16	-5.12
CC(C)[C@@H]1[N-]S(=O)(=O)N(CC2CCCC(C)C2)C1=O	REAL250004717259	1	42	-1.0	-35.48	315.68	2.56	-32.92
CC(C)[C@@H]1NS(=O)(=O)N(CCC(C)(C)O)C1=O	REAL250004717260	0	37	0.0	-10.57	296.08	-1.86	-12.43
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCOC2)C1=O	REAL250004717261	0	35	0.0	-10.75	274.53	-0.64	-11.39
CCC=CCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717262	0	37	0.0	-8.61	301.41	2.32	-6.29
CCC=CCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717262	1	36	-1.0	-34.40	301.10	1.98	-32.42
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCCCC2)C1=O	REAL250004717263	0	43	0.0	-8.30	315.14	3.00	-5.30
CC(C)[C@@H]1NS(=O)(=O)N(CCOCC2CC2)C1=O	REAL250004717264	0	38	0.0	-10.33	310.45	1.80	-8.53
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CN=CC(F)=C2)C1=O	REAL250004717265	0	33	0.0	-10.52	287.23	0.71	-9.81
COC(C)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717266	0	34	0.0	-9.63	277.35	-0.02	-9.65
COC(C)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717266	1	33	-1.0	-36.50	274.52	-0.25	-36.75
COC1=CC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C=C1	REAL250004717267	0	38	0.0	-10.48	315.78	1.74	-8.74
COC1=CC=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)C=C1	REAL250004717267	1	37	-1.0	-35.89	313.35	1.35	-34.54
CC(C)[C@@H]1NS(=O)(=O)N(CCC(C)(C)O)C1=O	REAL250004717268	0	37	0.0	-10.57	296.08	-1.86	-12.43
CC1=CC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C=C1C	REAL250004717269	0	40	0.0	-9.47	322.68	3.61	-5.86
CC1=CC=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)C=C1C	REAL250004717269	1	39	-1.0	-37.20	320.40	3.23	-33.97
CC1=CC=NC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717270	0	36	0.0	-12.07	302.45	1.26	-10.81
CC1=CC=NC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717270	1	35	-1.0	-40.47	300.43	0.87	-39.60
CC(C)[C@@H]1NS(=O)(=O)N(CC#CC2=CC=CC=C2)C1=O	REAL250004717271	0	36	0.0	-12.42	311.94	3.89	-8.53
CC(C)[C@@H]1NS(=O)(=O)N(CCC2CCCO2)C1=O	REAL250004717272	0	38	0.0	-10.10	304.42	0.47	-9.63
CC(C)[C@@H]1NS(=O)(=O)N(CCCC(C)(C)C)C1=O	REAL250004717273	0	42	0.0	-8.64	324.55	2.65	-5.99
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC=C2C#N)C1=O	REAL250004717274	0	35	0.0	-13.50	294.86	2.82	-10.68
COC(C)(C)CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717275	0	40	0.0	-9.85	310.98	0.23	-9.62
COC(C)(C)CCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717275	1	39	-1.0	-35.87	308.63	-0.14	-36.01
CC(C)[C@@H]1NS(=O)(=O)N(CCOCC(F)F)C1=O	REAL250004717276	0	34	0.0	-14.43	291.90	0.54	-13.89
COCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717277	0	34	0.0	-10.68	281.48	-0.75	-11.43
COCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717277	1	33	-1.0	-35.63	279.03	-1.15	-36.78
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCC2)C1=O	REAL250004717278	0	37	0.0	-8.25	286.39	2.25	-6.00
CCC1=CC=CC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717279	0	40	0.0	-10.54	310.33	3.99	-6.55
CCC1=CC=CC=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717279	1	39	-1.0	-38.77	316.02	3.61	-35.16
CC(C)[C@@H]1NS(=O)(=O)N(CCC(C)(C)C)C1=O	REAL250004717280	0	39	0.0	-8.48	303.12	1.84	-6.64
CCC1=CC=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717281	0	40	0.0	-9.06	327.15	3.84	-5.22
CCC1=CC=CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717281	1	39	-1.0	-35.99	326.66	3.47	-32.52
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=NN2C)C1=O	REAL250004717282	0	34	0.0	-11.96	280.46	-0.07	-12.03
CC(C)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717283	0	35	0.0	-14.14	289.12	0.94	-13.20
CC(C)C(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717283	1	34	-1.0	-41.65	288.87	0.59	-41.06
CC(C)[C@@H]1NS(=O)(=O)N(CCC2OCCO2)C1=O	REAL250004717284	0	36	0.0	-11.50	295.52	-0.93	-12.43
CC(C)SCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717285	0	37	0.0	-9.06	310.66	2.13	-6.93
CC(C)SCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717285	1	36	-1.0	-34.00	308.45	1.76	-32.24
CC(C)[C@@H]1NS(=O)(=O)N(CCCC(C)(C)C)C1=O	REAL250004717286	0	42	0.0	-8.64	324.55	2.65	-5.99
CC(C)[C@@H]1NS(=O)(=O)N(CC2CNC(=O)O2)C1=O	REAL250004717287	0	33	0.0	-20.30	277.32	-3.11	-23.41
CC(C)[C@@H]1NS(=O)(=O)N(CCOC(C)C#N)C1=O	REAL250004717288	0	35	0.0	-15.15	296.61	0.65	-14.50
CC(C)[C@@H]1[N-]S(=O)(=O)N(CCOC(C)C#N)C1=O	REAL250004717288	1	34	-1.0	-38.25	297.17	-0.24	-38.49
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C(F)F)C1=O	REAL250004717289	0	29	0.0	-14.81	259.96	-0.25	-15.06
CC1=NOC(C)=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717290	0	36	0.0	-11.10	295.91	1.31	-9.79
CC1=NOC(C)=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717290	1	35	-1.0	-34.00	291.28	0.87	-33.13
COC(C)(C)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717291	0	39	0.0	-12.78	313.80	-0.23	-13.01
COC(C)(C)C(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717291	1	38	-1.0	-41.47	313.47	-0.58	-42.05
CC(C)[C@@H]1NS(=O)(=O)N(CCSC(C)(C)C)C1=O	REAL250004717292	0	40	0.0	-9.03	327.07	2.62	-6.41
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN(C)C=C2)C1=O	REAL250004717293	0	34	0.0	-14.15	289.18	0.14	-14.01
C=CCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717294	0	40	0.0	-9.03	325.27	3.08	-5.95
C=CCCCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717294	1	39	-1.0	-34.24	322.66	2.68	-31.56
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)CC2CC2)C1=O	REAL250004717295	0	36	0.0	-14.85	301.31	1.90	-12.95
CC(C)CC(C)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717296	0	42	0.0	-7.97	319.21	2.59	-5.38
CC(C)CC(C)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717296	1	41	-1.0	-34.51	316.80	2.18	-32.33
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2CCC2)C1=O	REAL250004717297	0	36	0.0	-14.16	295.07	1.63	-12.53
CC(C)[C@@H]1NS(=O)(=O)N(CCOC2CCCC2)C1=O	REAL250004717298	0	41	0.0	-9.97	323.58	2.31	-7.66
COC(C)(C)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717299	0	39	0.0	-12.78	313.80	-0.23	-13.01
COC(C)(C)C(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717299	1	38	-1.0	-41.47	313.47	-0.58	-42.05
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(F)C=N2)C1=O	REAL250004717300	0	33	0.0	-11.45	287.36	0.67	-10.78
CCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717301	0	34	0.0	-10.27	278.89	0.23	-10.04
CCOCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717301	1	33	-1.0	-36.74	277.55	-0.70	-37.44
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC(C)O2)C1=O	REAL250004717302	0	38	0.0	-10.88	302.26	0.80	-10.08
CC(C)[C@@H]1[N-]S(=O)(=O)N(CC2CCC(C)O2)C1=O	REAL250004717302	1	37	-1.0	-39.44	300.29	0.54	-38.90
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2CCCC2)C1=O	REAL250004717303	0	39	0.0	-14.29	311.79	2.22	-12.07
COCC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717304	0	33	0.0	-17.85	280.97	-0.34	-18.19
COCC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717304	1	32	-1.0	-43.81	278.67	-0.72	-44.53
CC1=NOC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717305	0	32	0.0	-13.71	277.60	-1.96	-15.67
CC1=NOC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717305	1	31	-1.0	-36.03	275.29	-2.33	-38.36
CCCCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717306	0	45	0.0	-8.68	355.46	4.08	-4.60
CCCCCCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717306	1	44	-1.0	-34.04	352.84	3.68	-30.36
COCCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717307	0	38	0.0	-11.93	312.51	-0.49	-12.42
COCCOCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717307	1	37	-1.0	-38.62	311.18	-1.35	-39.97
CC1=NC(C)=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717308	0	36	0.0	-13.42	298.77	-1.36	-14.78
CC1=NC(C)=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004717308	1	35	-1.0	-37.88	299.09	-1.81	-39.69
CC1=NN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717309	0	32	0.0	-16.23	278.11	-4.62	-20.85
CC1=NN=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004717309	1	31	-1.0	-40.56	275.86	-5.01	-45.57
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2(C)CC2)C1=O	REAL250004717310	0	36	0.0	-13.75	298.85	1.51	-12.24
CCN1N=CN=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717311	0	36	0.0	-13.29	298.87	1.52	-11.77
CCN1N=CN=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717311	1	35	-1.0	-37.68	296.59	1.14	-36.54
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN(C)N=N2)C1=O	REAL250004717312	0	32	0.0	-15.32	277.64	-1.80	-17.12
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C(C)(C)C)C1=O	REAL250004717313	0	38	0.0	-13.66	307.38	1.37	-12.29
COCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717314	0	37	0.0	-9.94	302.98	0.03	-9.91
COCCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717314	1	36	-1.0	-34.35	300.51	-0.37	-34.72
CC(C)[C@@H]1NS(=O)(=O)N(CCC(C)(C)C#N)C1=O	REAL250004717315	0	37	0.0	-13.55	302.22	1.44	-12.11
CC(C)[C@@H]1NS(=O)(=O)N(CCCCF)C1=O	REAL250004717316	0	33	0.0	-9.84	276.06	1.10	-8.74
CC(C)SCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717317	0	37	0.0	-9.06	310.66	2.13	-6.93
CC(C)SCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717317	1	36	-1.0	-34.00	308.45	1.76	-32.24
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CN=NS2)C1=O	REAL250004717318	0	29	0.0	-12.49	264.76	-0.93	-13.42
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CSN=N2)C1=O	REAL250004717319	0	29	0.0	-13.89	264.68	-1.20	-15.09
CC(C)[C@@H]1NS(=O)(=O)N(CCCCCF)C1=O	REAL250004717320	0	36	0.0	-10.53	297.41	1.88	-8.65
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=CN=CC=N2)C1=O	REAL250004717321	0	34	0.0	-15.06	296.16	-1.09	-16.15
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC(=O)CC2)C1=O	REAL250004717322	0	39	0.0	-12.49	306.83	1.67	-10.82
CCOC1CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C1	REAL250004717323	0	41	0.0	-10.24	326.92	1.41	-8.83
CCOC1CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)C1	REAL250004717323	1	40	-1.0	-34.87	327.37	1.03	-33.84
CCOC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717324	0	33	0.0	-13.13	280.58	0.56	-12.57
CCOC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717324	1	32	-1.0	-38.31	278.23	0.17	-38.14
CC(C)[C@@H]1NS(=O)(=O)N(CC2COC(C)(C)O2)C1=O	REAL250004717325	0	39	0.0	-11.48	315.19	-0.12	-11.60
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NSN=C2)C1=O	REAL250004717326	0	29	0.0	-12.24	263.72	-1.63	-13.87
CC(C)[C@@H]1NS(=O)(=O)N(CCC2=CON=C2)C1=O	REAL250004717327	0	33	0.0	-11.86	282.86	0.60	-11.26
CC1=CC=C(C)C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717328	0	40	0.0	-11.03	311.31	3.94	-7.09
CC1=CC=C(C)C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717328	1	39	-1.0	-38.16	309.78	3.59	-34.57
CC(O)CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717329	0	34	0.0	-10.94	279.42	-2.35	-13.29
CC(O)CCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717329	1	33	-1.0	-36.63	277.32	-2.72	-39.35
COC(=O)C(C)CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717330	0	39	0.0	-13.91	318.61	1.43	-12.48
COC(=O)C(C)CCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717330	1	38	-1.0	-39.58	318.25	1.09	-38.49
CCCNC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717331	0	37	0.0	-16.13	305.80	-1.23	-17.36
CCCNC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717331	1	36	-1.0	-43.70	305.60	-1.60	-45.30
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CSC=C2)C1=O	REAL250004717332	0	31	0.0	-9.08	275.97	1.37	-7.71
CC(C)[C@@H]1NS(=O)(=O)N(CCCC2=CON=C2)C1=O	REAL250004717333	0	36	0.0	-13.26	304.36	1.38	-11.88
CC1=CC=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717334	0	36	0.0	-12.46	302.56	1.21	-11.25
CC1=CC=CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717334	1	35	-1.0	-41.12	300.25	0.83	-40.29
CC(C)[C@@H]1NS(=O)(=O)N(CCC2=CCCCC2)C1=O	REAL250004717335	0	41	0.0	-8.32	321.57	3.38	-4.94
C=CCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717336	0	37	0.0	-8.92	303.77	2.30	-6.62
C=CCCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717336	1	36	-1.0	-34.07	301.12	1.91	-32.16
CC(C)[C@@H]1NS(=O)(=O)N(CCC(F)=C(F)F)C1=O	REAL250004717337	0	31	0.0	-8.84	276.60	0.98	-7.86
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC(F)=N2)C1=O	REAL250004717338	0	33	0.0	-14.15	287.53	0.53	-13.62
CC(=O)CCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717339	0	41	0.0	-14.59	335.66	2.43	-12.16
CC(=O)CCCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717339	1	40	-1.0	-40.74	332.94	2.04	-38.70
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC(C#N)=C2)C1=O	REAL250004717340	0	35	0.0	-12.27	305.14	2.79	-9.48
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(C#N)S2)C1=O	REAL250004717341	0	32	0.0	-11.22	297.32	2.07	-9.15
CC1=NON=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717342	0	32	0.0	-14.76	272.78	-0.93	-15.69
CC1=NON=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717342	1	31	-1.0	-32.46	270.54	-1.31	-33.77
CC1=NC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=CO1	REAL250004717343	0	33	0.0	-13.74	283.44	-2.24	-15.98
CC1=NC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=CO1	REAL250004717343	1	32	-1.0	-38.56	281.12	-2.61	-41.17
CC1=NOC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717344	0	33	0.0	-11.91	276.61	0.38	-11.53
CC1=NOC=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717344	1	32	-1.0	-33.70	279.06	0.26	-33.44
CC(C)[C@@H]1NS(=O)(=O)N(CCC2CCNC2=O)C1=O	REAL250004717345	0	38	0.0	-15.59	305.95	-1.46	-17.05
CCC1=NOC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717346	0	36	0.0	-11.41	298.03	1.29	-10.12
CCC1=NOC=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717346	1	35	-1.0	-33.44	300.82	1.00	-32.44
C=CCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717347	0	35	0.0	-10.51	291.79	0.80	-9.71
C=CCOCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717347	1	34	-1.0	-37.32	290.45	-0.12	-37.44
CCC1=CC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)N=C1	REAL250004717348	0	39	0.0	-11.80	323.88	2.00	-9.80
CCC1=CC=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)N=C1	REAL250004717348	1	38	-1.0	-40.27	321.92	1.61	-38.66
CC1=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)SN=N1	REAL250004717349	0	32	0.0	-12.01	279.96	-0.33	-12.34
CC1=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)SN=N1	REAL250004717349	1	31	-1.0	-32.37	277.72	-0.70	-33.07
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC(=O)O2)C1=O	REAL250004717350	0	34	0.0	-17.50	282.48	1.22	-16.28
CC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=NC=N1	REAL250004717351	0	35	0.0	-12.72	297.46	1.02	-11.70
CC1=CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=NC=N1	REAL250004717351	1	34	-1.0	-36.07	295.18	0.64	-35.43
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN(C)N=C2)C1=O	REAL250004717352	0	33	0.0	-14.02	282.91	-1.38	-15.40
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CSN=N2)C1=O	REAL250004717353	0	29	0.0	-13.89	264.68	-1.20	-15.09
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC(F)(F)C2)C1=O	REAL250004717354	0	34	0.0	-10.60	287.00	1.67	-8.93
COC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717355	0	30	0.0	-13.81	258.66	-0.38	-14.19
COC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717355	1	29	-1.0	-38.22	256.39	-0.77	-38.99
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)CC(C)(C)C)C1=O	REAL250004717356	0	41	0.0	-13.36	321.46	2.22	-11.14
CC1=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)SC=N1	REAL250004717357	0	33	0.0	-10.81	284.21	0.26	-10.55
CC1=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)SC=N1	REAL250004717357	1	32	-1.0	-34.31	281.87	-0.25	-34.56
CC(C)[C@@H]1NS(=O)(=O)N(CCOC2CCC2)C1=O	REAL250004717358	0	38	0.0	-9.98	304.16	1.60	-8.38
CCCC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717359	0	35	0.0	-14.52	289.72	1.11	-13.41
CCCC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717359	1	34	-1.0	-40.81	287.44	0.73	-40.08
CCC(C)(C)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717360	0	41	0.0	-14.08	319.58	1.83	-12.25
CCC(C)(C)C(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717360	1	40	-1.0	-42.15	319.29	1.46	-40.69
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CN=NN2C)C1=O	REAL250004717361	0	33	0.0	-13.95	275.49	-1.11	-15.06
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)N(C)C)C1=O	REAL250004717362	0	34	0.0	-16.47	282.30	-0.91	-17.38
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NOC=C2)C1=O	REAL250004717363	0	30	0.0	-13.58	261.02	-0.26	-13.84
CC1=NOC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717364	0	33	0.0	-13.12	282.97	0.59	-12.53
CC1=NOC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717364	1	32	-1.0	-37.19	281.00	0.21	-36.98
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN(C)N=C2)C1=O	REAL250004717365	0	33	0.0	-14.02	282.91	-1.38	-15.40
CC(C)CCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717366	0	39	0.0	-8.68	308.53	2.24	-6.44
CC(C)CCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717366	1	38	-1.0	-34.32	305.91	1.85	-32.47
COC1=NOC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717367	0	34	0.0	-13.31	294.08	-2.00	-15.31
COC1=NOC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717367	1	33	-1.0	-35.93	291.95	-2.38	-38.31
CC(C)[C@@H]1NS(=O)(=O)N(CCC2=CCCCC2)C1=O	REAL250004717368	0	41	0.0	-8.32	321.57	3.38	-4.94
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC(C)(C)C2)C1=O	REAL250004717369	0	43	0.0	-7.77	324.22	3.35	-4.42
CC(C)[C@@H]1NS(=O)(=O)N(C2CCC(C)(C)C2=O)C1=O	REAL250004717370	0	39	0.0	-13.42	310.39	1.45	-11.97
CC(C)[C@@H]1NS(=O)(=O)N(CCC2(O)CCC2)C1=O	REAL250004717371	0	38	0.0	-10.29	303.76	-0.94	-11.23
CC1=CC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C(C)=C1	REAL250004717372	0	40	0.0	-10.94	312.71	3.99	-6.95
CC1=CC=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)C(C)=C1	REAL250004717372	1	39	-1.0	-38.15	309.91	3.60	-34.55
CCC(C)(C)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717373	0	41	0.0	-14.08	319.58	1.83	-12.25
CCC(C)(C)C(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717373	1	40	-1.0	-42.15	319.29	1.46	-40.69
CC(C)[C@@H]1NS(=O)(=O)N(CCCC(F)(F)F)C1=O	REAL250004717374	0	33	0.0	-11.00	285.45	1.30	-9.70
CCC(CN1C(=O)[C@H](C(C)C)NS1(=O)=O)OC	REAL250004717375	0	37	0.0	-9.80	295.11	0.15	-9.65
CCC(CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O)OC	REAL250004717375	1	36	-1.0	-35.80	289.53	0.18	-35.62
COC(CC(C)C)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717376	0	43	0.0	-9.02	331.05	1.29	-7.73
COC(CC(C)C)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717376	1	42	-1.0	-35.50	325.44	2.37	-33.13
CC(C)[C@@H]1NS(=O)(=O)N(CCOCC2CCC2)C1=O	REAL250004717377	0	41	0.0	-9.94	327.14	2.34	-7.60
CC(C)[C@@H]1NS(=O)(=O)N(C[C@H]2C[C@@H](O)C2)C1=O	REAL250004717378	0	35	0.0	-10.02	285.24	-1.91	-11.93
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CCCC2)C1=O	REAL250004717379	0	35	0.0	-8.53	282.48	2.17	-6.36
CC(C)[C@@H]1NS(=O)(=O)N(CCCC2CCOC2)C1=O	REAL250004717380	0	41	0.0	-10.69	324.83	1.06	-9.63
CC1=CC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C(C)=C1	REAL250004717381	0	40	0.0	-10.94	312.71	3.99	-6.95
CC1=CC=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)C(C)=C1	REAL250004717381	1	39	-1.0	-38.15	309.91	3.60	-34.55
CC(C)[C@@H]1NS(=O)(=O)N(CCC(C)(C)C2CC2)C1=O	REAL250004717382	0	43	0.0	-8.53	326.78	3.10	-5.43
CC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=CS1	REAL250004717383	0	34	0.0	-9.27	297.90	2.17	-7.10
CC1=CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=CS1	REAL250004717383	1	33	-1.0	-34.73	295.58	1.80	-32.93
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NSN=C2)C1=O	REAL250004717384	0	29	0.0	-12.24	263.72	-1.63	-13.87
CC(C)[C@@H]1NS(=O)(=O)N(CC=C(Cl)Cl)C1=O	REAL250004717385	0	28	0.0	-8.74	269.75	1.07	-7.67
COC(=O)C=C(C)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717386	0	37	0.0	-11.71	311.25	1.34	-10.37
COC(=O)C=C(C)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717386	1	36	-1.0	-34.11	306.14	0.95	-33.16
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CN=NS2)C1=O	REAL250004717387	0	29	0.0	-12.49	264.76	-0.93	-13.42
CC(C)[C@@H]1NS(=O)(=O)N(CN2C=C(Cl)C=N2)C1=O	REAL250004717388	0	31	0.0	-11.80	284.47	0.79	-11.01
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN3CCCC3=C2)C1=O	REAL250004717389	0	38	0.0	-15.91	312.58	0.92	-14.99
CC(C)[C@@H]1NS(=O)(=O)N(CCC(C)(C)O)C1=O	REAL250004717390	0	37	0.0	-10.57	296.08	-1.86	-12.43
CC(C)[C@@H]1NS(=O)(=O)N(CCOCCO)C1=O	REAL250004717391	0	35	0.0	-12.60	290.26	-2.87	-15.47
C=C(Cl)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717392	0	28	0.0	-9.44	252.39	0.59	-8.85
C=C(Cl)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717392	1	27	-1.0	-33.41	251.14	0.05	-33.36
CCC(CC(F)F)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717393	0	39	0.0	-10.58	310.29	2.21	-8.37
CCC(CC(F)F)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717393	1	38	-1.0	-35.29	308.23	1.78	-33.51
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CN=CS2)C1=O	REAL250004717394	0	30	0.0	-11.20	270.80	-0.35	-11.55
CCC(CC)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717395	0	39	0.0	-8.08	291.46	1.82	-6.26
CCC(CC)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717395	1	38	-1.0	-34.16	290.94	1.76	-32.40
CCC(C)(C)CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717396	0	42	0.0	-8.41	317.29	2.35	-6.06
CCC(C)(C)CCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717396	1	41	-1.0	-34.67	314.82	1.95	-32.72
CC(C)[C@@H]1NS(=O)(=O)N(CCC2CCCCO2)C1=O	REAL250004717397	0	41	0.0	-9.93	322.08	1.32	-8.61
CC(C)[C@@H]1NS(=O)(=O)N(CCSC(C)(C)C)C1=O	REAL250004717398	0	40	0.0	-9.03	327.07	2.62	-6.41
CC(C)[C@@H]1NS(=O)(=O)N(CC=C(Cl)Cl)C1=O	REAL250004717399	0	28	0.0	-8.74	269.75	1.07	-7.67
CC(=O)OCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717400	0	33	0.0	-12.73	280.26	0.86	-11.87
CC(=O)OCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717400	1	32	-1.0	-37.92	279.05	0.17	-37.75
CC(C)C(O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717401	0	37	0.0	-9.50	291.76	-1.32	-10.82
CC(C)C(O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717401	1	36	-1.0	-35.84	291.07	-1.36	-37.20
CC(C)[C@@H]1NS(=O)(=O)N(CC2COCOC2)C1=O	REAL250004717402	0	36	0.0	-11.72	282.83	-1.39	-13.11
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCN(C)C2=O)C1=O	REAL250004717403	0	38	0.0	-15.90	300.08	1.07	-14.83
CC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=NC(C)=N1	REAL250004717404	0	38	0.0	-13.09	319.31	0.98	-12.11
CC1=CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=NC(C)=N1	REAL250004717404	1	37	-1.0	-37.07	317.01	0.61	-36.46
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCCC2C)C1=O	REAL250004717405	0	43	0.0	-8.21	310.08	2.65	-5.56
CC(C)[C@@H]1[N-]S(=O)(=O)N(CC2CCCCC2C)C1=O	REAL250004717405	1	42	-1.0	-35.16	319.16	3.00	-32.16
CC(C)CC(=O)OCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717406	0	39	0.0	-12.24	313.73	1.93	-10.31
CC(C)CC(=O)OCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717406	1	38	-1.0	-40.33	310.03	1.34	-38.99
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=NS2)C1=O	REAL250004717407	0	30	0.0	-11.43	270.95	0.23	-11.20
CCOC(=O)C=CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717408	0	37	0.0	-13.58	314.96	1.69	-11.89
CCOC(=O)C=CCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717408	1	36	-1.0	-37.21	314.66	1.32	-35.89
CC(C)[C@@H]1NS(=O)(=O)N(CCCC2CCC2)C1=O	REAL250004717409	0	40	0.0	-8.80	317.70	3.04	-5.76
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=NS2)C1=O	REAL250004717410	0	30	0.0	-11.43	270.95	0.23	-11.20
CCCC(C)CCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717411	0	45	0.0	-8.64	348.26	3.65	-4.99
CCCC(C)CCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717411	1	44	-1.0	-34.24	345.63	3.27	-30.97
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC(C3CC3)=NO2)C1=O	REAL250004717412	0	37	0.0	-13.06	313.07	2.09	-10.97
CC(O)CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717413	0	34	0.0	-10.94	279.42	-2.35	-13.29
CC(O)CCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717413	1	33	-1.0	-36.63	277.32	-2.72	-39.35
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC(C)(C)C2)C1=O	REAL250004717414	0	40	0.0	-8.21	312.53	2.54	-5.67
CCOC(CN1C(=O)[C@H](C(C)C)NS1(=O)=O)C1CC1	REAL250004717415	0	41	0.0	-8.93	322.35	2.73	-6.20
CCOC(CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O)C1CC1	REAL250004717415	1	40	-1.0	-36.24	318.44	1.41	-34.83
C#CCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717416	0	33	0.0	-12.52	284.67	0.76	-11.76
C#CCOCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717416	1	32	-1.0	-38.73	283.33	-0.16	-38.89
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC=CC2)C1=O	REAL250004717417	0	35	0.0	-8.94	277.10	1.80	-7.14
CC(C)=CCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717418	0	37	0.0	-8.62	298.01	2.13	-6.49
CC(C)=CCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717418	1	36	-1.0	-34.62	296.45	1.74	-32.88
CC(C)[C@@H]1NS(=O)(=O)N(CCC2CCC2)C1=O	REAL250004717419	0	37	0.0	-8.64	295.99	2.26	-6.38
CC(C)[C@@H]1NS(=O)(=O)N(CC2(C)COC2)C1=O	REAL250004717420	0	35	0.0	-9.38	276.23	-0.82	-10.20
CC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717421	0	33	0.0	-13.40	282.97	0.56	-12.84
CC1=CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=NO1	REAL250004717421	1	32	-1.0	-40.57	280.95	0.18	-40.39
CC1=NN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)S1	REAL250004717422	0	32	0.0	-13.77	287.49	-0.76	-14.53
CC1=NN=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)S1	REAL250004717422	1	31	-1.0	-40.59	284.96	-1.15	-41.74
CC1=NC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717423	0	33	0.0	-13.73	283.45	-2.00	-15.73
CC1=NC=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004717423	1	32	-1.0	-37.39	281.12	-2.38	-39.77
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC3CC3C2)C1=O	REAL250004717424	0	38	0.0	-8.43	294.09	2.64	-5.79
CC(Cl)=CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717425	0	31	0.0	-8.73	272.37	1.23	-7.50
CC(Cl)=CCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717425	1	30	-1.0	-33.86	271.73	0.85	-33.01
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=COC=C2)C1=O	REAL250004717426	0	33	0.0	-18.53	290.30	0.56	-17.97
CC1=CN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717427	0	33	0.0	-14.17	283.44	-2.02	-16.19
CC1=CN=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004717427	1	32	-1.0	-40.14	281.13	-2.39	-42.53
CC(C)[C@@H]1NS(=O)(=O)N(CC2=COC(C3CC3)=N2)C1=O	REAL250004717428	0	37	0.0	-13.78	314.90	-0.66	-14.44
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN=CS2)C1=O	REAL250004717429	0	29	0.0	-14.60	265.23	-1.49	-16.09
COC(=O)CCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717430	0	39	0.0	-12.65	324.92	1.77	-10.88
COC(=O)CCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717430	1	38	-1.0	-36.48	322.31	1.37	-35.11
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=NC(F)=C2)C1=O	REAL250004717431	0	33	0.0	-12.17	285.57	0.58	-11.59
CCCOCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717432	0	34	0.0	-9.72	277.81	-1.15	-10.87
CCCOCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717432	1	33	-1.0	-33.49	271.92	-1.28	-34.77
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC(F)(F)C2)C1=O	REAL250004717433	0	37	0.0	-9.85	300.33	2.15	-7.70
CC(C)[C@@H]1NS(=O)(=O)N(COC2CCCCC2)C1=O	REAL250004717434	0	41	0.0	-9.07	310.17	0.57	-8.50
CC(C)[C@@H]1NS(=O)(=O)N(COC2CCOCC2)C1=O	REAL250004717435	0	39	0.0	-10.82	303.17	-1.79	-12.61
CC(C)SCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717436	0	34	0.0	-9.09	284.11	1.19	-7.90
CC(C)SCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717436	1	33	-1.0	-34.45	284.20	0.87	-33.58
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCOC2C)C1=O	REAL250004717437	0	38	0.0	-9.04	291.77	0.20	-8.84
CC(C)[C@@H]1[N-]S(=O)(=O)N(CC2CCOC2C)C1=O	REAL250004717437	1	37	-1.0	-33.42	288.66	-0.15	-33.57
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC(C)(C)CO2)C1=O	REAL250004717438	0	41	0.0	-10.46	321.76	1.16	-9.30
CC1=NC=CN=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717439	0	35	0.0	-12.43	289.36	-0.67	-13.10
CC1=NC=CN=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717439	1	34	-1.0	-38.04	286.96	-1.04	-39.08
COC1CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C1	REAL250004717440	0	38	0.0	-10.31	305.06	0.44	-9.87
COC1CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)C1	REAL250004717440	1	37	-1.0	-35.39	305.01	0.07	-35.32
CC(C)[C@@H]1NS(=O)(=O)N(CC(C)C(C)(C)C)C1=O	REAL250004717441	0	42	0.0	-8.03	306.03	1.92	-6.11
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC(C)(C)CO2)C1=O	REAL250004717442	0	41	0.0	-10.46	321.76	1.16	-9.30
CC(C)[C@@H]1NS(=O)(=O)N(C(C)C(=O)C(C)(C)C)C1=O	REAL250004717443	0	41	0.0	-12.99	316.87	2.85	-10.14
CC(C)[C@@H]1NS(=O)(=O)N(CCCC2CC2)C1=O	REAL250004717444	0	37	0.0	-8.94	300.92	2.53	-6.41
CCC1=CC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C=C1	REAL250004717445	0	40	0.0	-9.22	329.17	3.88	-5.34
CCC1=CC=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)C=C1	REAL250004717445	1	39	-1.0	-35.86	326.66	3.48	-32.38
CC1=NOC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717446	0	33	0.0	-11.91	276.61	0.38	-11.53
CC1=NOC=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717446	1	32	-1.0	-33.70	279.06	0.26	-33.44
CC(C)C(O)CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717447	0	40	0.0	-9.24	314.69	-0.80	-10.04
CC(C)C(O)CCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717447	1	39	-1.0	-34.33	312.53	-1.17	-35.50
CC1=NSC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717448	0	33	0.0	-11.28	292.57	0.83	-10.45
CC1=NSC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717448	1	32	-1.0	-33.62	290.28	0.45	-33.17
C=CC=CCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717449	0	35	0.0	-8.96	293.89	2.12	-6.84
C=CC=CCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717449	1	34	-1.0	-34.51	293.58	1.78	-32.73
CC(C)[C@@H]1NS(=O)(=O)N(CCN2CCOC2=O)C1=O	REAL250004717450	0	36	0.0	-18.29	300.61	-0.46	-18.75
CC(C)[C@@H]1NS(=O)(=O)N(CCN2C=NN=N2)C1=O	REAL250004717451	0	32	0.0	-16.28	277.12	-0.42	-16.70
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)N(C)C)C1=O	REAL250004717452	0	34	0.0	-16.47	282.30	-0.91	-17.38
CC(C)C(=O)N(C)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717453	0	40	0.0	-14.32	316.65	0.82	-13.50
CC(C)C(=O)N(C)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717453	1	39	-1.0	-39.70	312.12	0.39	-39.31
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NOCC2)C1=O	REAL250004717454	0	32	0.0	-15.97	269.05	-0.72	-16.69
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(C#N)O2)C1=O	REAL250004717455	0	32	0.0	-13.11	288.05	1.09	-12.02
CC1=CON=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717456	0	33	0.0	-12.73	278.49	0.53	-12.20
CC1=CON=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717456	1	32	-1.0	-39.70	274.20	0.00	-39.70
CC(C)[C@@H]1NS(=O)(=O)N(COC(=O)N(C)C)C1=O	REAL250004717457	0	35	0.0	-14.42	288.28	-1.03	-15.45
CC(C)[C@@H]1NS(=O)(=O)N(COC(=O)C2CC2)C1=O	REAL250004717458	0	34	0.0	-12.51	283.96	1.31	-11.20
CC(C)[C@@H]1NS(=O)(=O)N(CCCC(C)(F)F)C1=O	REAL250004717459	0	36	0.0	-12.27	302.09	1.87	-10.40
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC23CCOC3)C1=O	REAL250004717460	0	39	0.0	-9.97	310.87	0.79	-9.18
CC(C)[C@@H]1NS(=O)(=O)N(CC[C@@H]2C[C@H]2C2CC2)C1=O	REAL250004717461	0	41	0.0	-8.83	332.72	4.00	-4.83
CC1=NC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)S1	REAL250004717462	0	33	0.0	-11.48	292.69	0.38	-11.10
CC1=NC=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)S1	REAL250004717462	1	32	-1.0	-36.08	290.48	-0.01	-36.09
CC(C#N)=CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717463	0	32	0.0	-12.93	276.29	1.09	-11.84
CC(C#N)=CCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717463	1	31	-1.0	-34.00	275.19	0.68	-33.32
CC(C)[C@@H]1NS(=O)(=O)N(CCOC2CC2)C1=O	REAL250004717464	0	35	0.0	-10.62	287.39	0.98	-9.64
CC(C)[C@@H]1NS(=O)(=O)N(CCC2=CC=NS2)C1=O	REAL250004717465	0	33	0.0	-11.53	292.69	1.01	-10.52
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC(C#N)CC2)C1=O	REAL250004717466	0	41	0.0	-14.09	317.20	2.45	-11.64
CC(C)[C@@H]1NS(=O)(=O)N(CCCC(C)(F)F)C1=O	REAL250004717467	0	36	0.0	-12.27	302.09	1.87	-10.40
CC(F)CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717468	0	33	0.0	-10.10	274.92	1.01	-9.09
CC(F)CCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717468	1	32	-1.0	-35.09	272.83	0.63	-34.46
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2(Cl)CC2)C1=O	REAL250004717469	0	33	0.0	-11.37	296.71	1.52	-9.85
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CCOCCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717472	0	41	0.0	-11.92	334.37	0.47	-11.45
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CC1=CC(C)=NC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717474	0	39	0.0	-12.37	324.08	1.87	-10.50
CC1=CC(C)=NC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717474	1	38	-1.0	-41.51	322.14	1.48	-40.03
CC(C)[C@@H]1NS(=O)(=O)N(CCOC2CCOC2)C1=O	REAL250004717475	0	39	0.0	-12.73	312.48	-0.40	-13.13
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CSC=N2)C1=O	REAL250004717476	0	30	0.0	-11.68	270.62	-0.58	-12.26
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CSC=C2)C1=O	REAL250004717477	0	31	0.0	-9.08	275.97	1.37	-7.71
CC(C)[C@@H]1NS(=O)(=O)N(CCCOC2CCC2)C1=O	REAL250004717478	0	41	0.0	-10.66	330.47	1.62	-9.04
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CC(C)[C@@H]1NS(=O)(=O)N(CCCCCC2CC2)C1=O	REAL250004717480	0	43	0.0	-8.86	343.91	4.09	-4.77
CC1=CON=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717481	0	33	0.0	-12.73	278.49	0.53	-12.20
CC1=CON=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717481	1	32	-1.0	-39.70	274.20	0.00	-39.70
CC1=NC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C=N1	REAL250004717482	0	35	0.0	-11.68	297.88	0.41	-11.27
CC1=NC=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)C=N1	REAL250004717482	1	34	-1.0	-34.60	295.28	0.02	-34.58
CC(C)[C@@H]1NS(=O)(=O)N(CCOC(F)F)C1=O	REAL250004717483	0	31	0.0	-10.81	268.63	-0.38	-11.19
CC(C)[C@@H]1NS(=O)(=O)N(CCOC2CC2)C1=O	REAL250004717484	0	35	0.0	-10.62	287.39	0.98	-9.64
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NON=C2)C1=O	REAL250004717485	0	29	0.0	-15.65	257.63	-1.56	-17.21
C#CCCCCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717486	0	41	0.0	-10.32	339.74	3.82	-6.50
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CC1=CN(C)N=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717487	0	37	0.0	-13.74	304.78	0.88	-12.86
CC1=CN(C)N=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717487	1	36	-1.0	-42.65	302.26	0.34	-42.31
COCC(C)=CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717488	0	38	0.0	-10.86	307.68	0.60	-10.26
COCC(C)=CCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717488	1	37	-1.0	-39.26	307.85	0.26	-39.00
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CON=C2C2CC2)C1=O	REAL250004717489	0	37	0.0	-11.77	308.98	1.94	-9.83
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN(C)C=C2)C1=O	REAL250004717490	0	34	0.0	-14.15	289.18	0.14	-14.01
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)NC(N)=O)C1=O	REAL250004717491	0	32	0.0	-27.32	276.53	-4.02	-31.34
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC=CCC2)C1=O	REAL250004717492	0	41	0.0	-8.53	306.72	2.87	-5.66
CCC(C)CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717493	0	39	0.0	-8.35	303.13	2.07	-6.28
CCC(C)CCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717493	1	38	-1.0	-34.32	302.87	1.73	-32.59
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC(F)(F)CO2)C1=O	REAL250004717494	0	35	0.0	-11.55	292.88	0.74	-10.81
CC1=CC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C=C1C	REAL250004717495	0	40	0.0	-9.47	322.68	3.61	-5.86
CC1=CC=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)C=C1C	REAL250004717495	1	39	-1.0	-37.20	320.40	3.23	-33.97
CCN1N=CC=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717496	0	37	0.0	-11.38	302.33	0.95	-10.43
CCN1N=CC=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717496	1	36	-1.0	-34.35	300.21	0.58	-33.77
CCOC(=O)C=CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717497	0	37	0.0	-13.58	314.96	1.69	-11.89
CCOC(=O)C=CCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717497	1	36	-1.0	-37.21	314.66	1.32	-35.89
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC23CC3)C1=O	REAL250004717498	0	35	0.0	-9.14	290.22	2.46	-6.68
CC(C)[C@@H]1NS(=O)(=O)N(CCOCC(F)F)C1=O	REAL250004717499	0	34	0.0	-14.43	291.90	0.54	-13.89
CC(C)[C@@H]1NS(=O)(=O)N(CC#CC2CC2)C1=O	REAL250004717500	0	33	0.0	-11.69	285.62	2.47	-9.22
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC(F)C2)C1=O	REAL250004717501	0	37	0.0	-10.31	290.32	1.96	-8.35
CCC1=NOC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717502	0	36	0.0	-12.90	304.38	1.33	-11.57
CCC1=NOC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717502	1	35	-1.0	-34.73	302.16	0.94	-33.79
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCO2)C1=O	REAL250004717503	0	35	0.0	-10.87	280.73	0.34	-10.53
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(C#N)C=N2)C1=O	REAL250004717504	0	34	0.0	-13.13	301.91	0.99	-12.14
CC(C)[C@@H]1NS(=O)(=O)N(CC#CC2=CC=CS2)C1=O	REAL250004717505	0	33	0.0	-12.20	301.99	2.97	-9.23
COC(=O)N(C)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717506	0	35	0.0	-13.90	291.86	-0.56	-14.46
COC(=O)N(C)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717506	1	34	-1.0	-38.25	289.23	-0.93	-39.18
CC(C)[C@@H]1NS(=O)(=O)N(C[C@H]2COCCO2)C1=O	REAL250004717507	0	36	0.0	-11.61	289.89	-0.96	-12.57
CCC(=O)C(C)=CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717508	0	36	0.0	-11.11	282.99	1.56	-9.55
CCC(=O)C(C)=CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717508	1	35	-1.0	-32.98	280.52	1.16	-31.82
CC(C)[C@@H]1NS(=O)(=O)N(COCC2CCCO2)C1=O	REAL250004717509	0	39	0.0	-11.97	313.41	-1.50	-13.47
CC(C)[C@@H]1NS(=O)(=O)N(COCC(F)F)C1=O	REAL250004717510	0	31	0.0	-13.23	269.36	-1.63	-14.86
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC(F)CC2)C1=O	REAL250004717511	0	40	0.0	-9.68	306.40	2.49	-7.19
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=CC(F)=N2)C1=O	REAL250004717512	0	33	0.0	-14.15	287.53	0.53	-13.62
CC(C)[C@@H]1NS(=O)(=O)N(CC#CC2CCCCC2)C1=O	REAL250004717513	0	42	0.0	-10.83	337.56	4.19	-6.64
CC(=O)OCC#CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717514	0	35	0.0	-14.40	308.96	1.83	-12.57
CC(=O)OCC#CCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717514	1	34	-1.0	-38.60	308.63	1.50	-37.10
CC1=CC=CC=C1CCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717515	0	40	0.0	-9.33	322.99	3.65	-5.68
CC1=CC=CC=C1CCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717515	1	39	-1.0	-35.78	320.80	3.28	-32.50
CC(C)[C@@H]1NS(=O)(=O)N(C[C@@H]2CCC[C@H]2C)C1=O	REAL250004717516	0	40	0.0	-8.14	305.51	2.88	-5.26
CC1=NC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=CS1	REAL250004717517	0	33	0.0	-11.86	292.58	0.12	-11.74
CC1=NC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=CS1	REAL250004717517	1	32	-1.0	-39.31	290.48	-0.24	-39.55
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CC(=O)CCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717519	0	38	0.0	-13.05	314.01	1.66	-11.39
CC(=O)CCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717519	1	37	-1.0	-37.63	311.55	1.25	-36.38
CC(C)[C@@H]1NS(=O)(=O)N(CCCCC2CC2)C1=O	REAL250004717520	0	40	0.0	-8.91	322.58	3.31	-5.60
CC(C)[C@@H]1NS(=O)(=O)N(CCC2(C)CC2)C1=O	REAL250004717521	0	37	0.0	-8.78	295.53	2.08	-6.70
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CC(C)[C@@H]1NS(=O)(=O)N(CC2CC(F)C2)C1=O	REAL250004717523	0	34	0.0	-10.38	278.30	1.54	-8.84
CC(=O)CCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717524	0	39	0.0	-12.76	323.47	0.96	-11.80
CC(=O)CCOCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717524	1	38	-1.0	-39.43	322.25	0.03	-39.40
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CC(C)[C@@H]1NS(=O)(=O)N(CC2=C(C#N)SC=C2)C1=O	REAL250004717526	0	32	0.0	-12.86	288.05	2.01	-10.85
CCC1=NOC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717527	0	36	0.0	-12.90	304.38	1.33	-11.57
CCC1=NOC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717527	1	35	-1.0	-34.73	302.16	0.94	-33.79
CC(C)[C@@H]1NS(=O)(=O)N(CC2OCCC2(C)C)C1=O	REAL250004717528	0	41	0.0	-10.39	315.57	0.75	-9.64
CC(C)[C@@H]1NS(=O)(=O)N(CC(C)CC(F)F)C1=O	REAL250004717529	0	36	0.0	-10.63	290.61	1.51	-9.12
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CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCC(F)C2)C1=O	REAL250004717530	0	40	0.0	-10.63	308.98	2.60	-8.03
CC1=NC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717531	0	32	0.0	-14.56	277.55	-2.04	-16.60
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CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN=C(N)O2)C1=O	REAL250004717532	0	31	0.0	-16.42	271.41	-7.24	-23.66
CC(C)[C@@H]1NS(=O)(=O)N(CC2C=CCC2)C1=O	REAL250004717533	0	35	0.0	-8.38	277.25	1.87	-6.51
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NC=CC=C2F)C1=O	REAL250004717534	0	33	0.0	-12.55	284.71	0.67	-11.88
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CC(C)[C@@H]1NS(=O)(=O)N(C[C@H]2OCC[C@H]2C)C1=O	REAL250004717536	0	38	0.0	-10.60	295.75	0.24	-10.36
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=CC=CN=C2)C1=O	REAL250004717537	0	35	0.0	-15.59	302.09	0.68	-14.91
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCCCCO2)C1=O	REAL250004717538	0	41	0.0	-9.74	312.85	1.63	-8.11
C=C(Cl)CCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717539	0	34	0.0	-10.08	299.29	2.05	-8.03
C=C(Cl)CCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717539	1	33	-1.0	-34.22	296.67	1.65	-32.57
CC1=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)N(C)N=C1	REAL250004717540	0	37	0.0	-11.12	294.84	0.73	-10.39
CC1=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)N(C)N=C1	REAL250004717540	1	36	-1.0	-34.14	292.93	0.34	-33.80
CC(C)[C@@H]1NS(=O)(=O)N(C[C@@H]2[C@@H](C)C2(F)F)C1=O	REAL250004717541	0	34	0.0	-11.48	289.98	1.76	-9.72
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CN(C3CC3)N=N2)C1=O	REAL250004717542	0	37	0.0	-16.60	312.51	0.44	-16.16
CC(C)[C@@H]1NS(=O)(=O)N(CC=CBr)C1=O	REAL250004717543	0	28	0.0	-9.43	258.64	0.66	-8.77
COCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717544	0	34	0.0	-10.68	281.48	-0.75	-11.43
COCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717544	1	33	-1.0	-35.63	279.03	-1.15	-36.78
CC(=O)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717545	0	31	0.0	-11.75	270.41	-0.60	-12.35
CC(=O)C(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717545	1	30	-1.0	-37.42	270.63	-0.96	-38.38
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC2(F)F)C1=O	REAL250004717546	0	31	0.0	-12.23	269.77	1.11	-11.12
CC(C)[C@@H]1NS(=O)(=O)N(CC2C=CCCC2)C1=O	REAL250004717547	0	38	0.0	-9.08	292.51	2.35	-6.73
CC(C)[C@@H]1NS(=O)(=O)N(CC=C2CCOCC2)C1=O	REAL250004717548	0	39	0.0	-10.21	310.13	0.89	-9.32
CC1=NN(C)C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C1	REAL250004717549	0	37	0.0	-12.41	302.47	0.51	-11.90
CC1=NN(C)C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717549	1	36	-1.0	-35.43	300.08	0.15	-35.28
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CSN=C2)C1=O	REAL250004717550	0	30	0.0	-10.51	270.55	0.06	-10.45
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC3(CCC3)C2)C1=O	REAL250004717551	0	41	0.0	-8.50	322.71	3.31	-5.19
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC3(CC3)C2)C1=O	REAL250004717552	0	38	0.0	-8.76	306.46	2.85	-5.91
CC(C)[C@@H]1NS(=O)(=O)N(CCC2CCCCC2)C1=O	REAL250004717553	0	43	0.0	-8.47	328.66	3.36	-5.11
CC(C)[C@@H]1NS(=O)(=O)N(CCC2CCOCC2)C1=O	REAL250004717554	0	41	0.0	-10.22	319.30	0.97	-9.25
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NN=CN2C)C1=O	REAL250004717555	0	33	0.0	-17.10	276.53	1.64	-15.46
CCN(C)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717556	0	37	0.0	-16.97	302.48	0.07	-16.90
CCN(C)C(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717556	1	36	-1.0	-45.36	301.93	-0.31	-45.67
CCN(CC)C(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717557	0	40	0.0	-16.03	322.37	0.99	-15.04
CCN(CC)C(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717557	1	39	-1.0	-44.03	320.06	0.61	-43.42
CC(C)[C@@H]1NS(=O)(=O)N(CCCC2CCCC2)C1=O	REAL250004717558	0	43	0.0	-8.72	333.70	3.58	-5.14
CC(C)[C@@H]1NS(=O)(=O)N(CC2C=CCCCC2)C1=O	REAL250004717559	0	41	0.0	-8.55	310.59	3.02	-5.53
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=CC=NC=C2)C1=O	REAL250004717560	0	35	0.0	-16.47	300.11	0.68	-15.79
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=COC=N2)C1=O	REAL250004717561	0	32	0.0	-14.86	282.95	-2.85	-17.71
CC(C)[C@@H]1NS(=O)(=O)N(CCSC#N)C1=O	REAL250004717562	0	29	0.0	-11.78	268.79	0.24	-11.54
CCC(C)C(=O)OCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717563	0	39	0.0	-12.25	312.98	1.76	-10.49
CCC(C)C(=O)OCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717563	1	38	-1.0	-40.89	310.87	1.39	-39.50
CC(C)[C@@H]1NS(=O)(=O)N(CCC2COCCO2)C1=O	REAL250004717564	0	39	0.0	-10.69	313.19	-0.57	-11.26
CC(C)[C@@H]1NS(=O)(=O)N(CCCC2(C)CC2)C1=O	REAL250004717565	0	40	0.0	-8.56	315.28	2.85	-5.71
CC(C)[C@@H]1NS(=O)(=O)N(CCC2CC2(C)C)C1=O	REAL250004717566	0	40	0.0	-8.78	319.32	2.87	-5.91
CCC1=CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717567	0	36	0.0	-12.87	304.40	1.36	-11.51
CCC1=CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=NO1	REAL250004717567	1	35	-1.0	-40.07	302.43	0.97	-39.10
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC(CO)CO2)C1=O	REAL250004717568	0	39	0.0	-13.09	312.45	-2.32	-15.41
CCC1=NN=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)O1	REAL250004717569	0	35	0.0	-15.68	299.62	-3.88	-19.56
CCC1=NN=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004717569	1	34	-1.0	-38.45	297.51	-4.24	-42.69
CC1=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)N(C)N=C1	REAL250004717570	0	37	0.0	-11.12	294.84	0.73	-10.39
CC1=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)N(C)N=C1	REAL250004717570	1	36	-1.0	-34.14	292.93	0.34	-33.80
CC(C)[C@@H]1NS(=O)(=O)N(CC2CC3(CC3F)C2)C1=O	REAL250004717571	0	38	0.0	-10.89	313.12	2.94	-7.95
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC(C3CC3)=NO2)C1=O	REAL250004717572	0	37	0.0	-13.06	313.07	2.09	-10.97
CC(C)[C@@H]1NS(=O)(=O)N(CC2CCC(C)C2)C1=O	REAL250004717573	0	40	0.0	-8.14	305.35	2.89	-5.25
CC(C)[C@@H]1[N-]S(=O)(=O)N(CC2CCC(C)C2)C1=O	REAL250004717573	1	39	-1.0	-34.39	302.58	2.53	-31.86
CCOC(=O)OCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717574	0	37	0.0	-13.49	312.92	1.48	-12.01
CCOC(=O)OCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717574	1	36	-1.0	-38.28	311.68	0.83	-37.45
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=CC=NC=C2)C1=O	REAL250004717575	0	35	0.0	-16.47	300.11	0.68	-15.79
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2=NOC=C2)C1=O	REAL250004717576	0	32	0.0	-14.57	282.60	-0.17	-14.74
CC1=CN(C)C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717577	0	37	0.0	-14.04	303.06	1.52	-12.52
CC1=CN(C)C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717577	1	36	-1.0	-41.61	300.71	0.98	-40.63
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=C(F)N=C2)C1=O	REAL250004717578	0	33	0.0	-11.98	287.56	0.59	-11.39
CC(C)[C@@H]1NS(=O)(=O)N(CCC(C)C(F)F)C1=O	REAL250004717579	0	36	0.0	-10.73	295.85	1.64	-9.09
CC(C)[C@@H]1[N-]S(=O)(=O)N(CCC(C)C(F)F)C1=O	REAL250004717579	1	35	-1.0	-34.69	296.01	1.30	-33.39
COCCOCCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717580	0	41	0.0	-12.82	337.11	-0.52	-13.34
COCCOCCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717580	1	40	-1.0	-38.69	334.51	-0.92	-39.61
CCCCC(O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717581	0	40	0.0	-9.58	318.63	-0.54	-10.12
CCCCC(O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717581	1	39	-1.0	-35.82	317.39	-0.32	-36.14
CC(C)[C@@H]1NS(=O)(=O)N(CCC2OCCC2C)C1=O	REAL250004717582	0	41	0.0	-9.74	324.88	1.15	-8.59
CC(C)[C@@H]1[N-]S(=O)(=O)N(CCC2OCCC2C)C1=O	REAL250004717582	1	40	-1.0	-37.21	322.24	0.70	-36.51
CC(C)CCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717583	0	43	0.0	-10.04	339.45	2.32	-7.72
CC(C)CCOCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717583	1	42	-1.0	-36.87	338.12	1.39	-35.48
CCCC(CCC)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717584	0	45	0.0	-7.57	331.53	3.28	-4.29
CCCC(CCC)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717584	1	44	-1.0	-35.28	339.24	3.07	-32.21
CCC(C)CC(C)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717585	0	45	0.0	-8.14	333.02	3.09	-5.05
CCC(C)CC(C)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717585	1	44	-1.0	-34.05	334.03	3.09	-30.96
CCCCC(=O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717586	0	38	0.0	-14.62	311.27	1.87	-12.75
CCCCC(=O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717586	1	37	-1.0	-40.95	308.94	1.51	-39.44
CC(C)[C@@H]1NS(=O)(=O)N(CC(=O)C2CCCO2)C1=O	REAL250004717587	0	37	0.0	-17.82	304.36	0.84	-16.98
CC(C)OC(=O)OCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717588	0	37	0.0	-12.86	306.57	0.94	-11.92
CC(C)OC(=O)OCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717588	1	36	-1.0	-39.76	304.60	0.56	-39.20
C=CCSCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717589	0	32	0.0	-9.11	278.76	1.17	-7.94
C=CCSCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717589	1	31	-1.0	-34.43	277.14	0.78	-33.65
CC(C)CSCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717590	0	37	0.0	-8.62	306.23	1.98	-6.64
CC(C)CSCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717590	1	36	-1.0	-34.10	304.63	1.58	-32.52
CCCOCCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717591	0	37	0.0	-10.18	300.39	1.03	-9.15
CCCOCCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717591	1	36	-1.0	-36.82	299.05	0.10	-36.72
CC(C)[C@@H]1NS(=O)(=O)N(CC2=CC=NC=N2)C1=O	REAL250004717592	0	32	0.0	-12.56	275.76	0.41	-12.15
COC1=CC=C(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C=N1	REAL250004717593	0	37	0.0	-11.32	313.35	-0.87	-12.19
COC1=CC=C(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)C=N1	REAL250004717593	1	36	-1.0	-34.51	309.03	-1.28	-35.79
COC1=CC=CN=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717594	0	37	0.0	-12.78	307.24	0.49	-12.29
COC1=CC=CN=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717594	1	36	-1.0	-42.84	303.34	0.66	-42.18
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NC=CS2)C1=O	REAL250004717595	0	30	0.0	-11.58	270.83	-0.45	-12.03
CC1=NC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=C(C)O1	REAL250004717596	0	36	0.0	-13.27	298.58	-1.30	-14.57
CC1=NC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=C(C)O1	REAL250004717596	1	35	-1.0	-40.70	296.19	-1.86	-42.56
CC1=NSC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)=N1	REAL250004717597	0	32	0.0	-12.36	287.68	-0.29	-12.65
CC1=NSC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717597	1	31	-1.0	-35.12	285.41	-0.67	-35.79
CCCCC(=O)OCN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717598	0	39	0.0	-12.63	318.50	2.23	-10.40
CCCCC(=O)OCN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717598	1	38	-1.0	-38.17	316.15	1.84	-36.33
CCCC(O)CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717599	0	37	0.0	-9.82	295.66	-0.57	-10.39
CCCC(O)CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717599	1	36	-1.0	-35.81	295.89	-1.10	-36.91
CC(C)[C@@H]1NS(=O)(=O)N(CCC2CCCOC2)C1=O	REAL250004717600	0	41	0.0	-9.69	319.63	0.99	-8.70
CC(C)[C@@H]1NS(=O)(=O)N(CCC2CCC(C)O2)C1=O	REAL250004717601	0	41	0.0	-10.05	325.63	1.24	-8.81
CC(C)[C@@H]1[N-]S(=O)(=O)N(CCC2CCC(C)O2)C1=O	REAL250004717601	1	40	-1.0	-37.53	323.03	0.92	-36.61
CC(C)[C@@H]1NS(=O)(=O)N(CCC2=CN(C)N=N2)C1=O	REAL250004717602	0	36	0.0	-16.21	304.38	-0.34	-16.55
CC(C)[C@@H]1NS(=O)(=O)N(CC2=NOC(C)(C)C2)C1=O	REAL250004717603	0	38	0.0	-15.84	310.74	0.65	-15.19
C=C1CC(CN2C(=O)[C@H](C(C)C)NS2(=O)=O)C1	REAL250004717604	0	35	0.0	-8.80	285.68	1.95	-6.85
C=C1CC(CN2C(=O)[C@H](C(C)C)[N-]S2(=O)=O)C1	REAL250004717604	1	34	-1.0	-34.66	285.35	1.61	-33.05
CC1=NC=CN=C1CN1C(=O)[C@H](C(C)C)NS1(=O)=O	REAL250004717605	0	35	0.0	-12.43	289.36	-0.67	-13.10
CC1=NC=CN=C1CN1C(=O)[C@H](C(C)C)[N-]S1(=O)=O	REAL250004717605	1	34	-1.0	-38.04	286.96	-1.04	-39.08
CC1=NOC(C)=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717606	0	36	0.0	-10.80	293.84	1.28	-9.52
CC1=NOC(C)=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717606	1	35	-1.0	-33.09	291.04	0.92	-32.17
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)NC(N)=O)C1=O	REAL250004717607	0	32	0.0	-27.31	276.55	-4.04	-31.35
CC(C)[C@H]1NS(=O)(=O)N(CCOC2=CC=CC=C2)C1=O	REAL250004717608	0	38	0.0	-11.82	312.32	2.17	-9.65
CC1=NN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004717609	0	32	0.0	-15.59	276.36	-4.66	-20.25
CC1=NN=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004717609	1	31	-1.0	-39.12	274.11	-5.06	-44.18
CNC(=O)NC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717610	0	35	0.0	-27.54	298.47	-2.63	-30.17
CNC(=O)NC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717610	1	34	-1.0	-53.01	297.45	-3.00	-56.01
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=CC=CN2)C1=O	REAL250004717611	0	34	0.0	-18.15	291.11	0.26	-17.89
CCCCNC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717612	0	40	0.0	-16.25	327.43	-0.48	-16.73
CCCCNC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717612	1	39	-1.0	-43.62	325.11	-0.87	-44.49
CCNC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717613	0	34	0.0	-16.45	284.36	-2.02	-18.47
CCNC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717613	1	33	-1.0	-42.83	283.03	-2.37	-45.20
C=CCNC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717614	0	35	0.0	-16.14	297.24	-1.46	-17.60
C=CCNC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717614	1	34	-1.0	-43.60	294.91	-1.85	-45.45
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)OC(C)(C)C)C1=O	REAL250004717615	0	39	0.0	-12.95	313.63	1.67	-11.28
CC(C)OCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717616	0	37	0.0	-10.16	298.16	0.42	-9.74
CC(C)OCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717616	1	36	-1.0	-38.20	297.23	0.62	-37.58
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=CN(C)C=C2)C1=O	REAL250004717617	0	37	0.0	-16.33	314.81	2.18	-14.15
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)NCCC#N)C1=O	REAL250004717618	0	35	0.0	-23.91	305.29	-1.51	-25.42
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC(C#N)=C2)C1=O	REAL250004717619	0	35	0.0	-11.82	305.13	2.79	-9.03
CC(C)OC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717620	0	36	0.0	-13.65	300.91	1.26	-12.39
CC(C)OC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717620	1	35	-1.0	-40.07	298.60	0.90	-39.17
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)N2CCCC2)C1=O	REAL250004717621	0	38	0.0	-16.61	307.70	0.33	-16.28
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=CC=CC=C2)C1=O	REAL250004717622	0	36	0.0	-15.45	304.91	2.40	-13.05
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCCC2)C1=O	REAL250004717623	0	40	0.0	-8.37	304.66	2.57	-5.80
CCCCOC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717624	0	39	0.0	-13.30	323.66	2.14	-11.16
CCCCOC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717624	1	38	-1.0	-38.89	321.36	1.76	-37.13
CC1=CC=CC=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717625	0	37	0.0	-10.47	297.31	3.29	-7.18
CC1=CC=CC=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717625	1	36	-1.0	-38.69	295.01	2.91	-35.78
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC=C2F)C1=O	REAL250004717626	0	34	0.0	-10.79	283.26	2.41	-8.38
CCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717627	0	34	0.0	-10.28	277.89	-0.33	-10.61
CCOCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717627	1	33	-1.0	-37.60	276.98	-0.14	-37.74
CCOC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717628	0	33	0.0	-13.66	280.66	0.56	-13.10
CCOC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717628	1	32	-1.0	-39.29	278.36	0.19	-39.10
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(C#N)C=C2)C1=O	REAL250004717629	0	35	0.0	-11.26	305.14	2.78	-8.48
COC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717630	0	30	0.0	-13.39	258.74	-0.36	-13.75
COC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717630	1	29	-1.0	-39.16	256.47	-0.74	-39.90
CC1=CC=C(C)C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717631	0	40	0.0	-10.65	318.70	3.94	-6.71
CC1=CC=C(C)C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717631	1	39	-1.0	-39.34	317.89	3.49	-35.85
CC(C)[C@H]1NS(=O)(=O)N(CC=CC2=CC=CC=C2)C1=O	REAL250004717632	0	38	0.0	-10.37	315.28	3.69	-6.68
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC(F)=C2)C1=O	REAL250004717633	0	34	0.0	-9.79	290.67	2.47	-7.32
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)N(C)C)C1=O	REAL250004717634	0	34	0.0	-16.99	281.37	-0.93	-17.92
CC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C=C1	REAL250004717635	0	37	0.0	-9.20	305.71	3.06	-6.14
CC1=CC=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)C=C1	REAL250004717635	1	36	-1.0	-36.30	303.32	2.68	-33.62
CC(C)CNC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717636	0	40	0.0	-16.08	324.81	-0.51	-16.59
CC(C)CNC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717636	1	39	-1.0	-42.54	323.40	-0.86	-43.40
CCCNC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717637	0	37	0.0	-16.41	305.93	-1.25	-17.66
CCCNC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717637	1	36	-1.0	-42.74	304.52	-1.61	-44.35
CCN(CC)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717638	0	40	0.0	-15.75	322.45	0.98	-14.77
CCN(CC)C(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717638	1	39	-1.0	-45.32	316.12	0.46	-44.86
CC(C)[C@H]1NS(=O)(=O)N(CCCC2=CC=CC=C2)C1=O	REAL250004717639	0	40	0.0	-10.14	327.24	3.95	-6.19
COC1=CC=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717640	0	38	0.0	-10.82	313.76	1.70	-9.12
COC1=CC=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717640	1	37	-1.0	-39.31	311.46	1.30	-38.01
CC(C)NC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717641	0	37	0.0	-15.90	305.01	-1.21	-17.11
CC(C)NC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717641	1	36	-1.0	-44.49	302.73	-1.59	-46.08
CCC(C)NC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717642	0	40	0.0	-16.20	325.70	-0.25	-16.45
CCC(C)NC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717642	1	39	-1.0	-44.55	323.36	-0.63	-45.18
CC1=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=CS1	REAL250004717643	0	33	0.0	-11.26	290.80	0.11	-11.15
CC1=NC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=CS1	REAL250004717643	1	32	-1.0	-37.97	288.54	-0.27	-38.24
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCCO2)C1=O	REAL250004717644	0	38	0.0	-9.71	296.18	1.40	-8.31
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)NC2CC2)C1=O	REAL250004717645	0	35	0.0	-16.39	294.54	-1.15	-17.54
CC1=CC=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717646	0	37	0.0	-9.12	305.66	3.07	-6.05
CC1=CC=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717646	1	36	-1.0	-36.41	303.39	2.69	-33.72
C=C(Cl)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717647	0	28	0.0	-9.67	252.22	0.44	-9.23
C=C(Cl)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717647	1	27	-1.0	-34.48	248.04	0.16	-34.32
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=CC(C)=C1	REAL250004717648	0	40	0.0	-9.17	327.05	3.73	-5.44
CC1=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=CC(C)=C1	REAL250004717648	1	39	-1.0	-37.16	324.75	3.33	-33.83
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004717649	0	34	0.0	-9.31	290.71	2.46	-6.85
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C(C)(C)C)C1=O	REAL250004717650	0	38	0.0	-13.46	305.35	1.33	-12.13
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NO2)C1=O	REAL250004717651	0	30	0.0	-12.60	259.30	-0.06	-12.66
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC(F)=C2)C1=O	REAL250004717652	0	34	0.0	-9.79	290.67	2.47	-7.32
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717653	0	33	0.0	-12.72	281.19	0.55	-12.17
CC1=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=NO1	REAL250004717653	1	32	-1.0	-38.32	278.91	0.17	-38.15
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCO2)C1=O	REAL250004717654	0	35	0.0	-10.57	279.16	-0.05	-10.62
CC1=CC=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717655	0	37	0.0	-9.12	305.66	3.07	-6.05
CC1=CC=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717655	1	36	-1.0	-36.41	303.39	2.69	-33.72
C#CCNC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717656	0	33	0.0	-16.03	290.21	-1.52	-17.55
C#CCNC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717656	1	32	-1.0	-43.20	287.88	-1.91	-45.11
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=CC=CC=C2)C1=O	REAL250004717657	0	36	0.0	-15.45	304.91	2.40	-13.05
CC(C)[C@H]1NS(=O)(=O)N(CCC(F)(F)F)C1=O	REAL250004717658	0	30	0.0	-8.99	264.01	0.51	-8.48
CC1=NOC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717659	0	33	0.0	-12.37	281.19	0.58	-11.79
CC1=NOC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717659	1	32	-1.0	-35.09	278.91	0.20	-34.89
CC1=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717660	0	32	0.0	-13.91	275.83	-2.06	-15.97
CC1=NC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=NO1	REAL250004717660	1	31	-1.0	-40.63	273.56	-2.44	-43.07
CC(C)[C@H]1NS(=O)(=O)N(CC=CCl)C1=O	REAL250004717661	0	28	0.0	-9.42	254.08	0.53	-8.89
COC1=CC=CC=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717662	0	38	0.0	-10.08	306.51	2.91	-7.17
COC1=CC=CC=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717662	1	37	-1.0	-38.76	304.86	2.43	-36.33
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC(C#N)=C2)C1=O	REAL250004717663	0	35	0.0	-11.82	305.13	2.79	-9.03
CC(C)[C@H]1NS(=O)(=O)N(CC2=NOC=C2)C1=O	REAL250004717664	0	30	0.0	-13.15	259.32	-0.31	-13.46
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC=C2C#N)C1=O	REAL250004717665	0	35	0.0	-13.31	293.01	2.81	-10.50
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=CC=CN2C)C1=O	REAL250004717666	0	37	0.0	-15.65	309.23	1.93	-13.72
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCO2)C1=O	REAL250004717667	0	35	0.0	-10.57	279.16	-0.05	-10.62
CC1=CC=CC=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717668	0	37	0.0	-10.47	297.31	3.29	-7.18
CC1=CC=CC=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717668	1	36	-1.0	-38.69	295.01	2.91	-35.78
CCC1=NN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004717669	0	35	0.0	-15.09	297.93	-3.92	-19.01
CCC1=NN=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004717669	1	34	-1.0	-40.41	295.57	-4.27	-44.68
CC1=NOC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004717670	0	32	0.0	-12.97	275.82	-1.99	-14.96
CC1=NOC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717670	1	31	-1.0	-36.69	273.57	-2.39	-39.08
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)N2CCC2)C1=O	REAL250004717671	0	35	0.0	-18.15	292.20	-0.42	-18.57
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)NCC2CC2)C1=O	REAL250004717672	0	38	0.0	-16.17	315.95	-0.46	-16.63
CCC1=NOC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004717673	0	35	0.0	-12.75	297.31	-1.36	-14.11
CCC1=NOC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717673	1	34	-1.0	-36.86	295.06	-1.78	-38.64
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC=N2)C1=O	REAL250004717674	0	33	0.0	-11.63	279.21	0.58	-11.05
CC(C)[C@H]1NS(=O)(=O)N(CC2=CSC=N2)C1=O	REAL250004717675	0	30	0.0	-11.18	268.87	-0.60	-11.78
CCN(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717676	0	37	0.0	-16.90	302.49	0.05	-16.85
CCN(C)C(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717676	1	36	-1.0	-45.48	300.23	-0.33	-45.81
CCCCC(CC)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717677	0	45	0.0	-7.78	339.28	3.40	-4.38
CCCCC(CC)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717677	1	44	-1.0	-34.74	330.37	2.95	-31.79
CCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717678	0	39	0.0	-8.43	310.33	2.49	-5.94
CCCCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717678	1	38	-1.0	-34.39	308.06	2.11	-32.28
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCC2)C1=O	REAL250004717679	0	37	0.0	-8.27	286.11	2.29	-5.98
CCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717680	0	39	0.0	-8.43	310.33	2.49	-5.94
CCCCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717680	1	38	-1.0	-34.39	308.06	2.11	-32.28
CCCCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717681	0	45	0.0	-8.46	353.33	4.05	-4.41
CCCCCCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717681	1	44	-1.0	-34.09	353.45	3.70	-30.39
CCCCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717682	0	45	0.0	-8.46	353.33	4.05	-4.41
CCCCCCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717682	1	44	-1.0	-34.09	353.45	3.70	-30.39
CCCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717683	0	42	0.0	-8.45	331.83	3.27	-5.18
CCCCCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717683	1	41	-1.0	-34.34	329.56	2.89	-31.45
CCCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717684	0	42	0.0	-8.45	331.83	3.27	-5.18
CCCCCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717684	1	41	-1.0	-34.34	329.56	2.89	-31.45
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC(=O)N(C)C=C2)C1=O	REAL250004717685	0	37	0.0	-18.65	308.55	1.19	-17.46
CCOC(=O)CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717686	0	39	0.0	-14.30	323.20	1.86	-12.44
CCOC(=O)CCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717686	1	38	-1.0	-40.00	320.85	1.48	-38.52
CC(C)[C@H]1NS(=O)(=O)N(CC2=NC=CN2C)C1=O	REAL250004717687	0	34	0.0	-13.08	279.41	0.89	-12.19
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC=N2)C1=O	REAL250004717688	0	33	0.0	-11.63	279.21	0.58	-11.05
CCCCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717689	0	40	0.0	-10.15	320.89	1.25	-8.90
CCCCOCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717689	1	39	-1.0	-37.98	320.16	1.45	-36.53
CCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717690	0	34	0.0	-10.28	277.89	-0.33	-10.61
CCOCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717690	1	33	-1.0	-37.60	276.98	-0.14	-37.74
CC1=C(C)OC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004717691	0	36	0.0	-14.09	302.83	-1.44	-15.53
CC1=C(C)OC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717691	1	35	-1.0	-41.73	300.03	-1.83	-43.56
C=C(Br)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717692	0	28	0.0	-9.45	255.69	0.51	-8.94
C=C(Br)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717692	1	27	-1.0	-34.15	251.40	0.30	-33.85
CC(C)[C@H]1NS(=O)(=O)N(CCN2C=CC=N2)C1=O	REAL250004717693	0	34	0.0	-12.05	286.79	0.37	-11.68
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)N(C)C2CC2)C1=O	REAL250004717694	0	38	0.0	-17.07	308.50	0.52	-16.55
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)NCC#N)C1=O	REAL250004717695	0	32	0.0	-17.26	283.79	-2.29	-19.55
CCC1=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717696	0	35	0.0	-13.04	297.31	-1.30	-14.34
CCC1=NC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=NO1	REAL250004717696	1	34	-1.0	-40.01	295.04	-1.68	-41.69
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004717697	0	34	0.0	-9.31	290.71	2.46	-6.85
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC=C2F)C1=O	REAL250004717698	0	34	0.0	-10.79	283.26	2.41	-8.38
CC(C)[C@H]1NS(=O)(=O)N(C2C=CCCC2)C1=O	REAL250004717699	0	35	0.0	-8.64	274.78	1.76	-6.88
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN=NN2C)C1=O	REAL250004717700	0	32	0.0	-15.61	269.31	-1.43	-17.04
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN=C3CCCN23)C1=O	REAL250004717701	0	37	0.0	-18.86	301.94	1.90	-16.96
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)OC(C)(C)C)C1=O	REAL250004717702	0	39	0.0	-12.95	313.63	1.67	-11.28
CC(C)[C@H]1NS(=O)(=O)N(CCN2C=NC=N2)C1=O	REAL250004717703	0	33	0.0	-13.51	281.54	1.80	-11.71
CC(C)[C@H]1NS(=O)(=O)N(C[Si](C)(C)C)C1=O	REAL250004717704	0	36	0.0	-8.78	289.43	3.92	-4.86
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCCC2)C1=O	REAL250004717705	0	40	0.0	-8.37	304.66	2.57	-5.80
CC1=NON=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717706	0	32	0.0	-14.87	271.00	-1.10	-15.97
CC1=NON=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717706	1	31	-1.0	-32.69	268.72	-1.33	-34.02
CC(C)[C@H]1NS(=O)(=O)N(CCOCCO)C1=O	REAL250004717707	0	35	0.0	-12.79	289.25	-3.37	-16.16
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NO2)C1=O	REAL250004717708	0	30	0.0	-12.60	259.30	-0.06	-12.66
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=CC(C)=C1	REAL250004717709	0	40	0.0	-9.17	327.05	3.73	-5.44
CC1=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=CC(C)=C1	REAL250004717709	1	39	-1.0	-37.16	324.75	3.33	-33.83
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2CC2)C1=O	REAL250004717710	0	33	0.0	-14.53	279.15	1.10	-13.43
CC(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717711	0	35	0.0	-13.83	289.20	0.94	-12.89
CC(C)C(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717711	1	34	-1.0	-41.74	286.92	0.56	-41.18
CC(C)[C@H]1NS(=O)(=O)N(CC2CCOCC2)C1=O	REAL250004717712	0	38	0.0	-9.43	293.35	0.10	-9.33
CC(C)[C@H]1NS(=O)(=O)N(CC(F)(F)C(F)F)C1=O	REAL250004717713	0	30	0.0	-14.21	266.42	0.62	-13.59
CCC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C=C1	REAL250004717714	0	40	0.0	-9.05	327.22	3.82	-5.23
CCC1=CC=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)C=C1	REAL250004717714	1	39	-1.0	-35.98	324.82	3.45	-32.53
CC(C)[C@H]1NS(=O)(=O)N(CCCS(C)(=O)=O)C1=O	REAL250004717715	0	36	0.0	-21.26	309.47	-2.30	-23.56
COC(=O)CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717716	0	36	0.0	-14.51	301.34	0.94	-13.57
COC(=O)CCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717716	1	35	-1.0	-40.12	299.03	0.58	-39.54
CSCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717717	0	34	0.0	-10.55	290.61	1.37	-9.18
CSCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717717	1	33	-1.0	-36.00	288.27	0.99	-35.01
COCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717718	0	40	0.0	-10.27	322.51	0.78	-9.49
COCCCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717718	1	39	-1.0	-35.72	322.63	0.43	-35.29
CC1=CN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004717719	0	33	0.0	-13.52	281.68	-2.04	-15.56
CC1=CN=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004717719	1	32	-1.0	-40.41	279.39	-2.42	-42.83
CC(C)[C@H]1NS(=O)(=O)N(CC2=NC=NN2C)C1=O	REAL250004717720	0	33	0.0	-13.43	275.13	0.77	-12.66
C=C(CN1C(=O)[C@@H](C(C)C)NS1(=O)=O)C(=O)OCC	REAL250004717721	0	37	0.0	-11.82	309.36	2.24	-9.58
C=C(CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O)C(=O)OCC	REAL250004717721	1	36	-1.0	-37.25	308.16	1.66	-35.59
CC(C)[C@H]1NS(=O)(=O)N(CC2(C)COC2)C1=O	REAL250004717722	0	35	0.0	-9.45	276.20	-0.82	-10.27
CCSCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717723	0	34	0.0	-8.87	290.58	1.46	-7.41
CCSCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717723	1	33	-1.0	-33.66	290.48	1.12	-32.54
CC(C)[C@H]1NS(=O)(=O)N(CC2CCOC2)C1=O	REAL250004717724	0	35	0.0	-10.29	273.94	-0.64	-10.93
CC(C)OCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717725	0	40	0.0	-10.36	321.68	0.91	-9.45
CC(C)OCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717725	1	39	-1.0	-36.17	319.32	0.53	-35.64
CC1=CC=CC(C)=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717726	0	40	0.0	-8.13	302.97	3.56	-4.57
CC1=CC=CC(C)=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717726	1	39	-1.0	-34.62	300.64	3.18	-31.44
CON(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717727	0	35	0.0	-14.52	294.64	-1.04	-15.56
CON(C)C(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717727	1	34	-1.0	-42.09	292.32	-1.43	-43.52
CC1=CSC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004717728	0	33	0.0	-11.25	290.89	0.11	-11.14
CC1=CSC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717728	1	32	-1.0	-38.82	288.57	-0.25	-39.07
CC(C)[C@H]1NS(=O)(=O)N(CC2CCOCC2)C1=O	REAL250004717729	0	38	0.0	-9.43	293.35	0.10	-9.33
COC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717730	0	30	0.0	-13.39	258.74	-0.36	-13.75
COC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717730	1	29	-1.0	-39.16	256.47	-0.74	-39.90
CCC1=CN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004717731	0	36	0.0	-13.08	303.16	-1.25	-14.33
CCC1=CN=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004717731	1	35	-1.0	-39.42	300.85	-1.65	-41.07
CC(C)[C@H]1NS(=O)(=O)N(CC(Cl)=CCl)C1=O	REAL250004717732	0	28	0.0	-9.92	265.47	1.07	-8.85
CCOC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717733	0	33	0.0	-13.66	280.66	0.56	-13.10
CCOC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717733	1	32	-1.0	-39.29	278.36	0.19	-39.10
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2CCCC2)C1=O	REAL250004717734	0	39	0.0	-13.88	312.33	2.22	-11.66
COC1=CC=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004717735	0	37	0.0	-11.95	311.43	-0.94	-12.89
COC1=CC=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717735	1	36	-1.0	-37.76	309.15	-1.32	-39.08
CC(C)[C@H]1NS(=O)(=O)N(CCCCCCCO)C1=O	REAL250004717736	0	43	0.0	-10.98	343.25	-0.07	-11.05
CCOCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717737	0	37	0.0	-10.47	301.41	0.16	-10.31
CCOCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717737	1	36	-1.0	-36.10	299.10	-0.20	-36.30
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCCC2)C1=O	REAL250004717738	0	40	0.0	-8.26	310.05	2.75	-5.51
COCCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717739	0	38	0.0	-12.03	311.51	-0.99	-13.02
COCCOCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717739	1	37	-1.0	-39.86	310.79	-0.85	-40.71
CC(C)[C@H]1NS(=O)(=O)N(CCCC(C)(C)C#N)C1=O	REAL250004717740	0	40	0.0	-12.10	321.85	2.21	-9.89
CC(C)[C@H]1NS(=O)(=O)N(CCCS(C)(=O)=O)C1=O	REAL250004717741	0	36	0.0	-21.26	309.47	-2.30	-23.56
CC(C)[C@H]1NS(=O)(=O)N(CC2(CO)COC2)C1=O	REAL250004717742	0	36	0.0	-11.86	285.39	-3.03	-14.89
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCOC2)C1=O	REAL250004717743	0	38	0.0	-9.97	293.00	0.17	-9.80
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NN1C	REAL250004717744	0	37	0.0	-13.95	306.62	0.57	-13.38
CC1=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=NN1C	REAL250004717744	1	36	-1.0	-42.29	304.34	0.19	-42.10
COCCC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717745	0	36	0.0	-14.25	301.97	-0.60	-14.85
COCCC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717745	1	35	-1.0	-40.74	299.69	-1.00	-41.74
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCOC2=O)C1=O	REAL250004717746	0	37	0.0	-15.87	301.17	1.23	-14.64
COC1=NC=CC=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717747	0	37	0.0	-11.12	304.54	0.23	-10.89
COC1=NC=CC=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717747	1	36	-1.0	-39.41	302.45	-0.17	-39.58
CSCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717748	0	34	0.0	-10.55	290.61	1.37	-9.18
CSCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717748	1	33	-1.0	-36.00	288.27	0.99	-35.01
CC(C)[C@H]1NS(=O)(=O)N(CC=CCl)C1=O	REAL250004717749	0	28	0.0	-9.42	254.08	0.53	-8.89
CC(C)[C@H]1NS(=O)(=O)N(CCCOC(C)(C)C)C1=O	REAL250004717750	0	43	0.0	-10.28	335.70	1.30	-8.98
CC(C)[C@H]1NS(=O)(=O)N(CC2(C#N)CC2)C1=O	REAL250004717751	0	32	0.0	-14.40	271.40	1.66	-12.74
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NN2C)C1=O	REAL250004717752	0	34	0.0	-11.42	278.46	0.12	-11.30
CC1=NC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)S1	REAL250004717753	0	33	0.0	-10.53	291.01	0.34	-10.19
CC1=NC=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)S1	REAL250004717753	1	32	-1.0	-36.47	288.69	-0.03	-36.50
COC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=CC=N1	REAL250004717754	0	37	0.0	-11.68	311.35	-0.89	-12.57
COC1=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=CC=N1	REAL250004717754	1	36	-1.0	-35.20	309.05	-1.29	-36.49
COCC#CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717755	0	33	0.0	-13.20	285.59	-0.09	-13.29
COCC#CCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717755	1	32	-1.0	-37.52	283.30	-0.45	-37.97
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)N(C)C2CC2)C1=O	REAL250004717756	0	38	0.0	-17.07	308.50	0.52	-16.55
COCCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717757	0	38	0.0	-12.03	311.51	-0.99	-13.02
COCCOCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717757	1	37	-1.0	-39.86	310.79	-0.85	-40.71
CC(C)[C@H]1NS(=O)(=O)N(CC2=NC=CS2)C1=O	REAL250004717758	0	30	0.0	-11.20	269.05	-0.46	-11.66
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NC(C#N)=C2)C1=O	REAL250004717759	0	34	0.0	-13.51	300.13	0.93	-12.58
CCCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717760	0	42	0.0	-8.45	331.83	3.27	-5.18
CCCCCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717760	1	41	-1.0	-34.34	329.56	2.89	-31.45
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)N2CCCC2)C1=O	REAL250004717761	0	38	0.0	-16.61	307.70	0.33	-16.28
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)NCC2CC2)C1=O	REAL250004717762	0	38	0.0	-16.17	315.95	-0.46	-16.63
CC(C)[C@H]1NS(=O)(=O)N(CC2=C(C3CC3)ON=C2)C1=O	REAL250004717763	0	37	0.0	-10.73	306.12	2.13	-8.60
COC(=O)CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717764	0	36	0.0	-14.51	301.34	0.94	-13.57
COC(=O)CCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717764	1	35	-1.0	-40.12	299.03	0.58	-39.54
CC(C)[C@H]1NS(=O)(=O)N(CCOC(=O)N(C)C)C1=O	REAL250004717765	0	38	0.0	-14.77	311.93	-0.31	-15.08
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(F)C=C2)C1=O	REAL250004717766	0	34	0.0	-9.31	290.71	2.46	-6.85
CC1=CC=CN=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717767	0	36	0.0	-11.05	289.34	1.16	-9.89
CC1=CC=CN=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717767	1	35	-1.0	-40.40	285.64	0.70	-39.70
CC1=NN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)S1	REAL250004717768	0	32	0.0	-14.41	285.45	-0.79	-15.20
CC1=NN=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)S1	REAL250004717768	1	31	-1.0	-41.08	283.17	-1.17	-42.25
CC(C)[C@H]1NS(=O)(=O)N(CN2CCCCC2=O)C1=O	REAL250004717769	0	38	0.0	-13.57	297.99	0.84	-12.73
CC(C)[C@H]1NS(=O)(=O)N(COC2=CC=CC=C2)C1=O	REAL250004717770	0	35	0.0	-12.53	294.94	0.69	-11.84
CC(C)COC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717771	0	39	0.0	-13.34	322.26	2.01	-11.33
CC(C)COC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717771	1	38	-1.0	-39.11	319.96	1.65	-37.46
CC(C)[C@H]1NS(=O)(=O)N(CCOC(C)(C)C)C1=O	REAL250004717772	0	40	0.0	-9.91	312.19	0.80	-9.11
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(CO)C=C2)C1=O	REAL250004717773	0	38	0.0	-11.74	317.11	-0.28	-12.02
CC1=CN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)S1	REAL250004717774	0	33	0.0	-11.21	291.00	0.32	-10.89
CC1=CN=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)S1	REAL250004717774	1	32	-1.0	-38.98	288.67	-0.03	-39.01
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(C#N)C=C2)C1=O	REAL250004717775	0	35	0.0	-11.26	305.14	2.78	-8.48
CC(C)[C@H]1NS(=O)(=O)N(CCN2C=CC=CC2=O)C1=O	REAL250004717776	0	37	0.0	-19.13	309.59	1.47	-17.66
CC1=CC=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004717777	0	35	0.0	-13.37	295.91	0.28	-13.09
CC1=CC=NC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717777	1	34	-1.0	-42.51	293.63	-0.10	-42.61
CC(C)[C@H]1NS(=O)(=O)N(CC2=CN(C)N=N2)C1=O	REAL250004717778	0	33	0.0	-16.86	281.15	-1.13	-17.99
C=CCCC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717779	0	36	0.0	-14.20	302.61	1.66	-12.54
C=CCCC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717779	1	35	-1.0	-41.79	300.33	1.26	-40.53
COC1=CC=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717780	0	38	0.0	-10.82	313.76	1.70	-9.12
COC1=CC=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717780	1	37	-1.0	-39.31	311.46	1.30	-38.01
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(C#N)C=N2)C1=O	REAL250004717781	0	34	0.0	-12.71	300.12	0.98	-11.73
CC(C)[C@H]1NS(=O)(=O)N(CC2=NC=C(C3CC3)O2)C1=O	REAL250004717782	0	37	0.0	-13.16	313.27	-0.44	-13.60
C=CCCC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717783	0	36	0.0	-14.20	302.61	1.66	-12.54
C=CCCC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717783	1	35	-1.0	-41.79	300.33	1.26	-40.53
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2CCOC2)C1=O	REAL250004717784	0	37	0.0	-15.10	302.71	-0.39	-15.49
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(C)CC2)C1=O	REAL250004717785	0	43	0.0	-8.07	315.77	2.90	-5.17
CC(C)[C@H]1[N-]S(=O)(=O)N(CC2CCC(C)CC2)C1=O	REAL250004717785	1	42	-1.0	-35.54	313.60	2.51	-33.03
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCC(C)C2)C1=O	REAL250004717786	0	43	0.0	-7.92	315.68	2.91	-5.01
CC(C)[C@H]1[N-]S(=O)(=O)N(CC2CCCC(C)C2)C1=O	REAL250004717786	1	42	-1.0	-35.54	322.90	2.78	-32.76
CC(C)[C@H]1NS(=O)(=O)N(CCC(C)(C)O)C1=O	REAL250004717787	0	37	0.0	-9.93	294.25	-1.88	-11.81
CC(C)[C@H]1NS(=O)(=O)N(CC2CCOC2)C1=O	REAL250004717788	0	35	0.0	-10.29	273.94	-0.64	-10.93
CCC=CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717789	0	37	0.0	-8.57	301.42	2.34	-6.23
CCC=CCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717789	1	36	-1.0	-34.45	299.15	1.96	-32.49
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCCCC2)C1=O	REAL250004717790	0	43	0.0	-8.28	315.64	2.99	-5.29
CC(C)[C@H]1NS(=O)(=O)N(CCOCC2CC2)C1=O	REAL250004717791	0	38	0.0	-10.26	309.57	1.25	-9.01
CC(C)[C@H]1NS(=O)(=O)N(CC2=CN=CC(F)=C2)C1=O	REAL250004717792	0	33	0.0	-10.19	285.51	0.69	-9.50
COC(C)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717793	0	34	0.0	-9.81	276.28	-0.60	-10.41
COC(C)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717793	1	33	-1.0	-36.43	275.41	-0.39	-36.82
COC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C=C1	REAL250004717794	0	38	0.0	-10.40	313.81	1.69	-8.71
COC1=CC=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)C=C1	REAL250004717794	1	37	-1.0	-35.82	311.46	1.30	-34.52
CC(C)[C@H]1NS(=O)(=O)N(CCC(C)(C)O)C1=O	REAL250004717795	0	37	0.0	-9.93	294.25	-1.88	-11.81
CC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C=C1C	REAL250004717796	0	40	0.0	-9.31	322.68	3.61	-5.70
CC1=CC=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)C=C1C	REAL250004717796	1	39	-1.0	-37.08	320.40	3.23	-33.85
CC1=CC=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717797	0	36	0.0	-11.49	300.72	1.24	-10.25
CC1=CC=NC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717797	1	35	-1.0	-39.12	298.44	0.86	-38.26
CC(C)[C@H]1NS(=O)(=O)N(CC#CC2=CC=CC=C2)C1=O	REAL250004717798	0	36	0.0	-12.52	311.94	3.91	-8.61
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCCO2)C1=O	REAL250004717799	0	38	0.0	-9.90	302.30	0.45	-9.45
CC(C)[C@H]1NS(=O)(=O)N(CCCC(C)(C)C)C1=O	REAL250004717800	0	42	0.0	-8.33	322.56	2.61	-5.72
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC=C2C#N)C1=O	REAL250004717801	0	35	0.0	-13.31	293.01	2.81	-10.50
COC(C)(C)CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717802	0	40	0.0	-9.48	309.13	0.21	-9.27
COC(C)(C)CCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717802	1	39	-1.0	-37.07	306.78	-0.18	-37.25
CC(C)[C@H]1NS(=O)(=O)N(CCOCC(F)F)C1=O	REAL250004717803	0	34	0.0	-14.19	290.89	-0.03	-14.22
COCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717804	0	34	0.0	-10.51	279.55	-0.80	-11.31
COCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717804	1	33	-1.0	-35.99	277.20	-1.18	-37.17
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCC2)C1=O	REAL250004717805	0	37	0.0	-8.27	286.11	2.29	-5.98
CCC1=CC=CC=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717806	0	40	0.0	-10.11	315.56	4.03	-6.08
CCC1=CC=CC=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717806	1	39	-1.0	-38.65	313.34	3.66	-34.99
CC(C)[C@H]1NS(=O)(=O)N(CCC(C)(C)C)C1=O	REAL250004717807	0	39	0.0	-8.20	301.08	1.81	-6.39
CCC1=CC=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717808	0	40	0.0	-8.91	327.15	3.84	-5.07
CCC1=CC=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717808	1	39	-1.0	-36.28	324.87	3.46	-32.82
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NN2C)C1=O	REAL250004717809	0	34	0.0	-11.42	278.46	0.12	-11.30
CC(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717810	0	35	0.0	-13.83	289.20	0.94	-12.89
CC(C)C(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717810	1	34	-1.0	-41.74	286.92	0.56	-41.18
CC(C)[C@H]1NS(=O)(=O)N(CCC2OCCO2)C1=O	REAL250004717811	0	36	0.0	-11.23	295.93	-0.92	-12.15
CC(C)SCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717812	0	37	0.0	-8.72	308.85	2.10	-6.62
CC(C)SCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717812	1	36	-1.0	-34.04	308.75	1.76	-32.28
CC(C)[C@H]1NS(=O)(=O)N(CCCC(C)(C)C)C1=O	REAL250004717813	0	42	0.0	-8.33	322.56	2.61	-5.72
CC(C)[C@H]1NS(=O)(=O)N(CC2CNC(=O)O2)C1=O	REAL250004717814	0	33	0.0	-20.15	275.47	-3.13	-23.28
CC(C)[C@H]1NS(=O)(=O)N(CCOC(C)C#N)C1=O	REAL250004717815	0	35	0.0	-15.11	297.48	0.11	-15.00
CC(C)[C@H]1[N-]S(=O)(=O)N(CCOC(C)C#N)C1=O	REAL250004717815	1	34	-1.0	-40.76	296.57	0.31	-40.45
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C(F)F)C1=O	REAL250004717816	0	29	0.0	-14.37	260.02	-0.25	-14.62
CC1=NOC(C)=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717817	0	36	0.0	-10.80	293.84	1.28	-9.52
CC1=NOC(C)=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717817	1	35	-1.0	-33.09	291.04	0.92	-32.17
COC(C)(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717818	0	39	0.0	-12.35	313.80	-0.23	-12.58
COC(C)(C)C(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717818	1	38	-1.0	-40.98	313.73	-0.58	-41.56
CC(C)[C@H]1NS(=O)(=O)N(CCSC(C)(C)C)C1=O	REAL250004717819	0	40	0.0	-8.71	325.45	2.57	-6.14
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN(C)C=C2)C1=O	REAL250004717820	0	34	0.0	-13.87	287.13	0.11	-13.76
C=CCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717821	0	40	0.0	-8.73	323.14	3.05	-5.68
C=CCCCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717821	1	39	-1.0	-34.29	323.26	2.70	-31.59
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)CC2CC2)C1=O	REAL250004717822	0	36	0.0	-14.58	299.24	1.87	-12.71
CC(C)CC(C)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717823	0	42	0.0	-7.93	317.41	2.53	-5.40
CC(C)CC(C)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717823	1	41	-1.0	-34.78	314.80	2.15	-32.63
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2CCC2)C1=O	REAL250004717824	0	36	0.0	-13.84	295.14	1.63	-12.21
CC(C)[C@H]1NS(=O)(=O)N(CCOC2CCCC2)C1=O	REAL250004717825	0	41	0.0	-9.97	322.56	1.75	-8.22
COC(C)(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717826	0	39	0.0	-12.35	313.80	-0.23	-12.58
COC(C)(C)C(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717826	1	38	-1.0	-40.98	313.73	-0.58	-41.56
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(F)C=N2)C1=O	REAL250004717827	0	33	0.0	-10.89	285.65	0.65	-10.24
CCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717828	0	34	0.0	-10.28	277.89	-0.33	-10.61
CCOCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717828	1	33	-1.0	-37.60	276.98	-0.14	-37.74
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(C)O2)C1=O	REAL250004717829	0	38	0.0	-10.72	299.95	1.24	-9.48
CC(C)[C@H]1[N-]S(=O)(=O)N(CC2CCC(C)O2)C1=O	REAL250004717829	1	37	-1.0	-40.23	297.64	0.86	-39.37
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2CCCC2)C1=O	REAL250004717830	0	39	0.0	-13.88	312.33	2.22	-11.66
COCC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717831	0	33	0.0	-17.54	281.02	-0.31	-17.85
COCC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717831	1	32	-1.0	-45.01	278.72	-0.71	-45.72
CC1=NOC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004717832	0	32	0.0	-12.97	275.82	-1.99	-14.96
CC1=NOC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717832	1	31	-1.0	-36.69	273.57	-2.39	-39.08
CCCCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717833	0	45	0.0	-8.46	353.33	4.05	-4.41
CCCCCCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717833	1	44	-1.0	-34.09	353.45	3.70	-30.39
COCCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717834	0	38	0.0	-12.03	311.51	-0.99	-13.02
COCCOCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717834	1	37	-1.0	-39.86	310.79	-0.85	-40.71
CC1=NC(C)=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004717835	0	36	0.0	-12.79	297.05	-1.36	-14.15
CC1=NC(C)=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004717835	1	35	-1.0	-37.86	294.71	-1.73	-39.59
CC1=NN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004717836	0	32	0.0	-15.59	276.36	-4.66	-20.25
CC1=NN=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004717836	1	31	-1.0	-39.12	274.11	-5.06	-44.18
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2(C)CC2)C1=O	REAL250004717837	0	36	0.0	-13.98	296.82	1.46	-12.52
CCN1N=CN=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717838	0	36	0.0	-12.67	297.00	1.65	-11.02
CCN1N=CN=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717838	1	35	-1.0	-37.88	294.45	1.12	-36.76
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN(C)N=N2)C1=O	REAL250004717839	0	32	0.0	-14.94	275.87	-1.82	-16.76
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C(C)(C)C)C1=O	REAL250004717840	0	38	0.0	-13.46	305.35	1.33	-12.13
COCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717841	0	37	0.0	-9.67	301.00	0.00	-9.67
COCCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717841	1	36	-1.0	-34.58	298.74	-0.39	-34.97
CC(C)[C@H]1NS(=O)(=O)N(CCC(C)(C)C#N)C1=O	REAL250004717842	0	37	0.0	-13.32	300.40	1.41	-11.91
CC(C)[C@H]1NS(=O)(=O)N(CCCCF)C1=O	REAL250004717843	0	33	0.0	-9.53	273.92	1.07	-8.46
CC(C)SCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717844	0	37	0.0	-8.72	308.85	2.10	-6.62
CC(C)SCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717844	1	36	-1.0	-34.04	308.75	1.76	-32.28
CC(C)[C@H]1NS(=O)(=O)N(CC2=CN=NS2)C1=O	REAL250004717845	0	29	0.0	-12.08	263.02	-0.95	-13.03
CC(C)[C@H]1NS(=O)(=O)N(CC2=CSN=N2)C1=O	REAL250004717846	0	29	0.0	-13.76	262.98	-1.25	-15.01
CC(C)[C@H]1NS(=O)(=O)N(CCCCCF)C1=O	REAL250004717847	0	36	0.0	-10.26	295.42	1.85	-8.41
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=CN=CC=N2)C1=O	REAL250004717848	0	34	0.0	-15.48	296.25	-1.09	-16.57
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(=O)CC2)C1=O	REAL250004717849	0	39	0.0	-12.19	304.52	1.61	-10.58
CCOC1CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C1	REAL250004717850	0	41	0.0	-9.20	327.29	1.40	-7.80
CCOC1CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)C1	REAL250004717850	1	40	-1.0	-38.45	325.22	1.02	-37.43
CCOC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717851	0	33	0.0	-13.66	280.66	0.56	-13.10
CCOC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717851	1	32	-1.0	-39.29	278.36	0.19	-39.10
CC(C)[C@H]1NS(=O)(=O)N(CC2COC(C)(C)O2)C1=O	REAL250004717852	0	39	0.0	-10.95	312.51	0.20	-10.75
CC(C)[C@H]1NS(=O)(=O)N(CC2=NSN=C2)C1=O	REAL250004717853	0	29	0.0	-11.49	262.05	-1.68	-13.17
CC(C)[C@H]1NS(=O)(=O)N(CCC2=CON=C2)C1=O	REAL250004717854	0	33	0.0	-11.78	280.72	0.56	-11.22
CC1=CC=C(C)C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717855	0	40	0.0	-10.65	318.70	3.94	-6.71
CC1=CC=C(C)C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717855	1	39	-1.0	-39.34	317.89	3.49	-35.85
CC(O)CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717856	0	34	0.0	-9.38	277.68	-2.38	-11.76
CC(O)CCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717856	1	33	-1.0	-34.57	277.58	-2.72	-37.29
COC(=O)C(C)CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717857	0	39	0.0	-13.92	318.66	1.44	-12.48
COC(=O)C(C)CCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717857	1	38	-1.0	-39.64	318.55	1.09	-38.55
CCCNC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717858	0	37	0.0	-16.41	305.93	-1.25	-17.66
CCCNC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717858	1	36	-1.0	-42.74	304.52	-1.61	-44.35
CC(C)[C@H]1NS(=O)(=O)N(CC2=CSC=C2)C1=O	REAL250004717859	0	31	0.0	-8.74	274.25	1.33	-7.41
CC(C)[C@H]1NS(=O)(=O)N(CCCC2=CON=C2)C1=O	REAL250004717860	0	36	0.0	-13.01	302.23	1.34	-11.67
CC1=CC=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004717861	0	36	0.0	-11.84	300.83	1.19	-10.65
CC1=CC=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004717861	1	35	-1.0	-39.32	298.55	0.81	-38.51
CC(C)[C@H]1NS(=O)(=O)N(CCC2=CCCCC2)C1=O	REAL250004717862	0	41	0.0	-8.35	321.57	3.39	-4.96
C=CCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717863	0	37	0.0	-8.63	301.65	2.27	-6.36
C=CCCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717863	1	36	-1.0	-34.14	301.76	1.92	-32.22
CC(C)[C@H]1NS(=O)(=O)N(CCC(F)=C(F)F)C1=O	REAL250004717864	0	31	0.0	-8.90	276.60	0.98	-7.92
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC(F)=N2)C1=O	REAL250004717865	0	33	0.0	-13.46	285.66	0.52	-12.94
CC(=O)CCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717866	0	41	0.0	-14.52	333.54	2.40	-12.12
CC(=O)CCCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717866	1	40	-1.0	-41.06	333.65	2.05	-39.01
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC(C#N)=C2)C1=O	REAL250004717867	0	35	0.0	-11.82	305.13	2.79	-9.03
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(C#N)S2)C1=O	REAL250004717868	0	32	0.0	-11.25	295.29	2.04	-9.21
CC1=NON=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717869	0	32	0.0	-14.87	271.00	-1.10	-15.97
CC1=NON=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717869	1	31	-1.0	-32.69	268.72	-1.33	-34.02
CC1=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=CO1	REAL250004717870	0	33	0.0	-13.09	281.66	-2.25	-15.34
CC1=NC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=CO1	REAL250004717870	1	32	-1.0	-38.74	279.38	-2.63	-41.37
CC1=NOC=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717871	0	33	0.0	-12.16	279.85	0.62	-11.54
CC1=NOC=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717871	1	32	-1.0	-33.76	272.85	-0.00	-33.76
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCNC2=O)C1=O	REAL250004717872	0	38	0.0	-14.80	305.92	-1.56	-16.36
CCC1=NOC=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717873	0	36	0.0	-11.83	301.58	1.37	-10.46
CCC1=NOC=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717873	1	35	-1.0	-33.52	299.23	1.01	-32.51
C=CCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717874	0	35	0.0	-10.46	290.79	0.24	-10.22
C=CCOCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717874	1	34	-1.0	-37.34	288.46	-0.16	-37.50
CCC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)N=C1	REAL250004717875	0	39	0.0	-11.19	322.16	1.98	-9.21
CCC1=CC=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)N=C1	REAL250004717875	1	38	-1.0	-38.39	319.89	1.60	-36.79
CC1=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)SN=N1	REAL250004717876	0	32	0.0	-11.54	278.12	-0.35	-11.89
CC1=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)SN=N1	REAL250004717876	1	31	-1.0	-32.85	275.94	-0.72	-33.57
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(=O)O2)C1=O	REAL250004717877	0	34	0.0	-17.88	283.39	1.21	-16.67
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NC=N1	REAL250004717878	0	35	0.0	-12.07	295.73	1.00	-11.07
CC1=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=NC=N1	REAL250004717878	1	34	-1.0	-36.38	293.44	0.62	-35.76
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN(C)N=C2)C1=O	REAL250004717879	0	33	0.0	-13.27	281.20	-1.42	-14.69
CC(C)[C@H]1NS(=O)(=O)N(CC2=CSN=N2)C1=O	REAL250004717880	0	29	0.0	-13.76	262.98	-1.25	-15.01
CC(C)[C@H]1NS(=O)(=O)N(CC2CC(F)(F)C2)C1=O	REAL250004717881	0	34	0.0	-10.59	288.05	1.67	-8.92
COC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717882	0	30	0.0	-13.39	258.74	-0.36	-13.75
COC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717882	1	29	-1.0	-39.16	256.47	-0.74	-39.90
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)CC(C)(C)C)C1=O	REAL250004717883	0	41	0.0	-13.16	321.52	2.22	-10.94
CC1=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)SC=N1	REAL250004717884	0	33	0.0	-10.34	282.36	0.25	-10.09
CC1=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)SC=N1	REAL250004717884	1	32	-1.0	-35.53	280.20	-0.13	-35.66
CC(C)[C@H]1NS(=O)(=O)N(CCOC2CCC2)C1=O	REAL250004717885	0	38	0.0	-10.06	305.05	1.05	-9.01
CCCC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717886	0	35	0.0	-14.24	289.79	1.10	-13.14
CCCC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717886	1	34	-1.0	-41.95	287.52	0.72	-41.23
CCC(C)(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717887	0	41	0.0	-13.57	319.58	1.82	-11.75
CCC(C)(C)C(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717887	1	40	-1.0	-42.24	317.30	1.45	-40.79
CC(C)[C@H]1NS(=O)(=O)N(CC2=CN=NN2C)C1=O	REAL250004717888	0	33	0.0	-14.01	273.16	-1.30	-15.31
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)N(C)C)C1=O	REAL250004717889	0	34	0.0	-16.99	281.37	-0.93	-17.92
CC(C)[C@H]1NS(=O)(=O)N(CC2=NOC=C2)C1=O	REAL250004717890	0	30	0.0	-13.15	259.32	-0.31	-13.46
CC1=NOC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717891	0	33	0.0	-12.37	281.19	0.58	-11.79
CC1=NOC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717891	1	32	-1.0	-35.09	278.91	0.20	-34.89
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN(C)N=C2)C1=O	REAL250004717892	0	33	0.0	-13.27	281.20	-1.42	-14.69
CC(C)CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717893	0	39	0.0	-8.41	306.44	2.20	-6.21
CC(C)CCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717893	1	38	-1.0	-34.40	306.52	1.87	-32.53
COC1=NOC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717894	0	34	0.0	-12.72	292.17	-2.00	-14.72
COC1=NOC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717894	1	33	-1.0	-34.86	289.91	-2.39	-37.25
CC(C)[C@H]1NS(=O)(=O)N(CCC2=CCCCC2)C1=O	REAL250004717895	0	41	0.0	-8.35	321.57	3.39	-4.96
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(C)(C)C2)C1=O	REAL250004717896	0	43	0.0	-7.96	325.64	3.05	-4.91
CC(C)[C@H]1NS(=O)(=O)N(C2CCC(C)(C)C2=O)C1=O	REAL250004717897	0	39	0.0	-13.32	308.41	1.42	-11.90
CC(C)[C@H]1NS(=O)(=O)N(CCC2(O)CCC2)C1=O	REAL250004717898	0	38	0.0	-10.05	301.77	-0.96	-11.01
CC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C(C)=C1	REAL250004717899	0	40	0.0	-10.56	318.77	3.95	-6.61
CC1=CC=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)C(C)=C1	REAL250004717899	1	39	-1.0	-39.16	316.48	3.57	-35.59
CCC(C)(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717900	0	41	0.0	-13.57	319.58	1.82	-11.75
CCC(C)(C)C(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717900	1	40	-1.0	-42.24	317.30	1.45	-40.79
CC(C)[C@H]1NS(=O)(=O)N(CCCC(F)(F)F)C1=O	REAL250004717901	0	33	0.0	-11.09	285.50	1.29	-9.80
CCC(CN1C(=O)[C@@H](C(C)C)NS1(=O)=O)OC	REAL250004717902	0	37	0.0	-8.90	288.96	1.45	-7.45
CCC(CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O)OC	REAL250004717902	1	36	-1.0	-35.88	285.05	0.94	-34.94
COC(CC(C)C)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717903	0	43	0.0	-9.04	331.83	1.45	-7.59
COC(CC(C)C)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717903	1	42	-1.0	-35.19	330.27	1.28	-33.91
CC(C)[C@H]1NS(=O)(=O)N(CCOCC2CCC2)C1=O	REAL250004717904	0	41	0.0	-9.92	326.06	1.79	-8.13
CC(C)[C@H]1NS(=O)(=O)N(C[C@H]2C[C@@H](O)C2)C1=O	REAL250004717905	0	35	0.0	-9.94	283.78	-1.96	-11.90
CC(C)[C@H]1NS(=O)(=O)N(CC2=CCCC2)C1=O	REAL250004717906	0	35	0.0	-8.46	282.21	2.06	-6.40
CC(C)[C@H]1NS(=O)(=O)N(CCCC2CCOC2)C1=O	REAL250004717907	0	41	0.0	-10.34	321.28	0.94	-9.40
CC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C(C)=C1	REAL250004717908	0	40	0.0	-10.56	318.77	3.95	-6.61
CC1=CC=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)C(C)=C1	REAL250004717908	1	39	-1.0	-39.16	316.48	3.57	-35.59
CC(C)[C@H]1NS(=O)(=O)N(CCC(C)(C)C2CC2)C1=O	REAL250004717909	0	43	0.0	-8.55	327.31	3.11	-5.44
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=CS1	REAL250004717910	0	34	0.0	-8.78	296.13	2.16	-6.62
CC1=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=CS1	REAL250004717910	1	33	-1.0	-35.11	293.82	1.75	-33.36
CC(C)[C@H]1NS(=O)(=O)N(CC2=NSN=C2)C1=O	REAL250004717911	0	29	0.0	-11.49	262.05	-1.68	-13.17
CC(C)[C@H]1NS(=O)(=O)N(CC=C(Cl)Cl)C1=O	REAL250004717912	0	28	0.0	-8.24	267.69	1.04	-7.20
COC(=O)C=C(C)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717913	0	37	0.0	-11.82	309.55	1.31	-10.51
COC(=O)C=C(C)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717913	1	36	-1.0	-35.68	307.08	0.91	-34.77
CC(C)[C@H]1NS(=O)(=O)N(CC2=CN=NS2)C1=O	REAL250004717914	0	29	0.0	-12.08	263.02	-0.95	-13.03
CC(C)[C@H]1NS(=O)(=O)N(CN2C=C(Cl)C=N2)C1=O	REAL250004717915	0	31	0.0	-11.96	284.79	0.78	-11.18
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN3CCCC3=C2)C1=O	REAL250004717916	0	38	0.0	-15.23	310.80	0.91	-14.32
CC(C)[C@H]1NS(=O)(=O)N(CCC(C)(C)O)C1=O	REAL250004717917	0	37	0.0	-9.93	294.25	-1.88	-11.81
CC(C)[C@H]1NS(=O)(=O)N(CCOCCO)C1=O	REAL250004717918	0	35	0.0	-12.79	289.25	-3.37	-16.16
C=C(Cl)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717919	0	28	0.0	-9.67	252.22	0.44	-9.23
C=C(Cl)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717919	1	27	-1.0	-34.48	248.04	0.16	-34.32
CCC(CC(F)F)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717920	0	39	0.0	-8.91	307.07	2.10	-6.81
CCC(CC(F)F)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717920	1	38	-1.0	-32.60	304.75	1.72	-30.88
CC(C)[C@H]1NS(=O)(=O)N(CC2=CN=CS2)C1=O	REAL250004717921	0	30	0.0	-10.77	269.04	-0.36	-11.13
CCC(CC)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717922	0	39	0.0	-7.89	289.42	1.78	-6.11
CCC(CC)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717922	1	38	-1.0	-35.11	294.28	1.50	-33.61
CCC(C)(C)CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717923	0	42	0.0	-8.15	315.29	2.31	-5.84
CCC(C)(C)CCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717923	1	41	-1.0	-34.91	313.02	1.93	-32.98
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCCCO2)C1=O	REAL250004717924	0	41	0.0	-9.59	320.40	1.27	-8.32
CC(C)[C@H]1NS(=O)(=O)N(CCSC(C)(C)C)C1=O	REAL250004717925	0	40	0.0	-8.71	325.45	2.57	-6.14
CC(C)[C@H]1NS(=O)(=O)N(CC=C(Cl)Cl)C1=O	REAL250004717926	0	28	0.0	-8.24	267.69	1.04	-7.20
CC(=O)OCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717927	0	33	0.0	-13.36	279.37	0.51	-12.85
CC(=O)OCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717927	1	32	-1.0	-36.30	278.42	0.50	-35.80
CC(C)C(O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717928	0	37	0.0	-9.14	289.05	-1.21	-10.35
CC(C)C(O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717928	1	36	-1.0	-36.26	289.26	-1.37	-37.63
CC(C)[C@H]1NS(=O)(=O)N(CC2COCOC2)C1=O	REAL250004717929	0	36	0.0	-11.33	284.03	-1.29	-12.62
CC(C)[C@H]1NS(=O)(=O)N(CC2CCN(C)C2=O)C1=O	REAL250004717930	0	38	0.0	-16.27	302.57	1.06	-15.21
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NC(C)=N1	REAL250004717931	0	38	0.0	-12.50	317.56	0.95	-11.55
CC1=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=NC(C)=N1	REAL250004717931	1	37	-1.0	-37.43	315.29	0.57	-36.86
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCCC2C)C1=O	REAL250004717932	0	43	0.0	-7.85	318.86	3.00	-4.85
CC(C)[C@H]1[N-]S(=O)(=O)N(CC2CCCCC2C)C1=O	REAL250004717932	1	42	-1.0	-35.59	309.98	2.39	-33.20
CC(C)CC(=O)OCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717933	0	39	0.0	-12.00	311.66	1.74	-10.26
CC(C)CC(=O)OCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717933	1	38	-1.0	-37.99	311.98	1.54	-36.45
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NS2)C1=O	REAL250004717934	0	30	0.0	-10.88	269.07	0.21	-10.67
CCOC(=O)C=CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717935	0	37	0.0	-13.38	315.00	1.67	-11.71
CCOC(=O)C=CCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717935	1	36	-1.0	-37.08	315.27	1.34	-35.74
CC(C)[C@H]1NS(=O)(=O)N(CCCC2CCC2)C1=O	REAL250004717936	0	40	0.0	-8.51	315.58	2.99	-5.52
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NS2)C1=O	REAL250004717937	0	30	0.0	-10.88	269.07	0.21	-10.67
CCCC(C)CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717938	0	45	0.0	-8.29	346.17	3.61	-4.68
CCCC(C)CCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717938	1	44	-1.0	-34.46	343.86	3.24	-31.22
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC(C3CC3)=NO2)C1=O	REAL250004717939	0	37	0.0	-12.39	311.35	2.07	-10.32
CC(O)CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717940	0	34	0.0	-9.38	277.68	-2.38	-11.76
CC(O)CCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717940	1	33	-1.0	-34.57	277.58	-2.72	-37.29
CC(C)[C@H]1NS(=O)(=O)N(CC2CC(C)(C)C2)C1=O	REAL250004717941	0	40	0.0	-8.11	312.05	2.55	-5.56
CCOC(CN1C(=O)[C@@H](C(C)C)NS1(=O)=O)C1CC1	REAL250004717942	0	41	0.0	-9.04	324.19	2.09	-6.95
CCOC(CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O)C1CC1	REAL250004717942	1	40	-1.0	-36.58	320.43	2.09	-34.49
C#CCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717943	0	33	0.0	-12.49	283.68	0.22	-12.27
C#CCOCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717943	1	32	-1.0	-39.90	282.92	0.40	-39.50
CC(C)[C@H]1NS(=O)(=O)N(CC2CC=CC2)C1=O	REAL250004717944	0	35	0.0	-8.62	277.36	1.85	-6.77
CC(C)=CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717945	0	37	0.0	-8.56	297.10	2.11	-6.45
CC(C)=CCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717945	1	36	-1.0	-34.71	297.96	1.80	-32.91
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCC2)C1=O	REAL250004717946	0	37	0.0	-8.34	294.08	2.21	-6.13
CC(C)[C@H]1NS(=O)(=O)N(CC2(C)COC2)C1=O	REAL250004717947	0	35	0.0	-9.45	276.20	-0.82	-10.27
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NO1	REAL250004717948	0	33	0.0	-12.72	281.19	0.55	-12.17
CC1=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=NO1	REAL250004717948	1	32	-1.0	-38.32	278.91	0.17	-38.15
CC1=NN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)S1	REAL250004717949	0	32	0.0	-14.41	285.45	-0.79	-15.20
CC1=NN=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)S1	REAL250004717949	1	31	-1.0	-41.08	283.17	-1.17	-42.25
CC1=NC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004717950	0	33	0.0	-13.16	281.65	-2.01	-15.17
CC1=NC=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004717950	1	32	-1.0	-37.67	279.39	-2.40	-40.07
CC(C)[C@H]1NS(=O)(=O)N(CC2CC3CC3C2)C1=O	REAL250004717951	0	38	0.0	-8.38	296.16	2.71	-5.67
CC(Cl)=CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717952	0	31	0.0	-8.98	272.07	1.21	-7.77
CC(Cl)=CCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717952	1	30	-1.0	-34.03	270.06	0.83	-33.20
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=COC=C2)C1=O	REAL250004717953	0	33	0.0	-18.59	290.55	0.57	-18.02
CC1=CN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004717954	0	33	0.0	-13.52	281.68	-2.04	-15.56
CC1=CN=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004717954	1	32	-1.0	-40.41	279.39	-2.42	-42.83
CC(C)[C@H]1NS(=O)(=O)N(CC2=COC(C3CC3)=N2)C1=O	REAL250004717955	0	37	0.0	-13.14	313.16	-0.68	-13.82
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN=CS2)C1=O	REAL250004717956	0	29	0.0	-14.22	263.48	-1.51	-15.73
COC(=O)CCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717957	0	39	0.0	-12.38	322.79	1.74	-10.64
COC(=O)CCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717957	1	38	-1.0	-36.48	322.91	1.39	-35.09
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NC(F)=C2)C1=O	REAL250004717958	0	33	0.0	-12.04	285.56	0.58	-11.46
CCCOCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717959	0	34	0.0	-8.95	272.33	-0.92	-9.87
CCCOCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717959	1	33	-1.0	-33.80	270.04	-1.32	-35.12
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(F)(F)C2)C1=O	REAL250004717960	0	37	0.0	-9.79	299.24	2.12	-7.67
CC(C)[C@H]1NS(=O)(=O)N(COC2CCCCC2)C1=O	REAL250004717961	0	41	0.0	-9.29	308.06	0.48	-8.81
CC(C)[C@H]1NS(=O)(=O)N(COC2CCOCC2)C1=O	REAL250004717962	0	39	0.0	-9.77	304.08	-1.47	-11.24
CC(C)SCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717963	0	34	0.0	-10.41	287.52	1.29	-9.12
CC(C)SCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717963	1	33	-1.0	-36.87	285.20	0.90	-35.97
CC(C)[C@H]1NS(=O)(=O)N(CC2CCOC2C)C1=O	REAL250004717964	0	38	0.0	-9.18	290.23	-0.11	-9.29
CC(C)[C@H]1[N-]S(=O)(=O)N(CC2CCOC2C)C1=O	REAL250004717964	1	37	-1.0	-33.83	286.84	-0.16	-33.99
CC(C)[C@H]1NS(=O)(=O)N(CC2CC(C)(C)CO2)C1=O	REAL250004717965	0	41	0.0	-10.27	318.69	1.48	-8.79
CC1=NC=CN=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717966	0	35	0.0	-11.88	284.23	-0.61	-12.49
CC1=NC=CN=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717966	1	34	-1.0	-38.16	282.06	-1.10	-39.26
COC1CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C1	REAL250004717967	0	38	0.0	-9.48	305.88	0.39	-9.09
COC1CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)C1	REAL250004717967	1	37	-1.0	-38.30	303.18	0.03	-38.27
CC(C)[C@H]1NS(=O)(=O)N(CC(C)C(C)(C)C)C1=O	REAL250004717968	0	42	0.0	-7.67	309.22	2.37	-5.30
CC(C)[C@H]1NS(=O)(=O)N(CC2CC(C)(C)CO2)C1=O	REAL250004717969	0	41	0.0	-10.27	318.69	1.48	-8.79
CC(C)[C@H]1NS(=O)(=O)N(C(C)C(=O)C(C)(C)C)C1=O	REAL250004717970	0	41	0.0	-12.98	314.93	2.69	-10.29
CC(C)[C@H]1NS(=O)(=O)N(CCCC2CC2)C1=O	REAL250004717971	0	37	0.0	-8.59	298.95	2.48	-6.11
CCC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C=C1	REAL250004717972	0	40	0.0	-9.05	327.22	3.82	-5.23
CCC1=CC=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)C=C1	REAL250004717972	1	39	-1.0	-35.98	324.82	3.45	-32.53
CC1=NOC=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717973	0	33	0.0	-12.16	279.85	0.62	-11.54
CC1=NOC=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717973	1	32	-1.0	-33.76	272.85	-0.00	-33.76
CC(C)C(O)CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717974	0	40	0.0	-8.89	312.50	-0.84	-9.73
CC(C)C(O)CCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717974	1	39	-1.0	-34.42	315.03	-1.37	-35.79
CC1=NSC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004717975	0	33	0.0	-11.12	290.81	0.81	-10.31
CC1=NSC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004717975	1	32	-1.0	-33.98	288.54	0.43	-33.55
C=CC=CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717976	0	35	0.0	-8.88	293.90	2.13	-6.75
C=CC=CCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717976	1	34	-1.0	-34.26	293.84	1.78	-32.48
CC(C)[C@H]1NS(=O)(=O)N(CCN2CCOC2=O)C1=O	REAL250004717977	0	36	0.0	-18.99	300.65	-0.44	-19.43
CC(C)[C@H]1NS(=O)(=O)N(CCN2C=NN=N2)C1=O	REAL250004717978	0	32	0.0	-16.24	275.32	-0.46	-16.70
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)N(C)C)C1=O	REAL250004717979	0	34	0.0	-16.99	281.37	-0.93	-17.92
CC(C)C(=O)N(C)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717980	0	40	0.0	-13.51	313.84	0.80	-12.71
CC(C)C(=O)N(C)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717980	1	39	-1.0	-44.63	312.55	0.40	-44.23
CC(C)[C@H]1NS(=O)(=O)N(CC2=NOCC2)C1=O	REAL250004717981	0	32	0.0	-15.73	268.99	-0.78	-16.51
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(C#N)O2)C1=O	REAL250004717982	0	32	0.0	-12.56	286.27	1.08	-11.48
CC1=CON=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717983	0	33	0.0	-12.10	276.74	0.51	-11.59
CC1=CON=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717983	1	32	-1.0	-37.79	274.48	0.13	-37.66
CC(C)[C@H]1NS(=O)(=O)N(COC(=O)N(C)C)C1=O	REAL250004717984	0	35	0.0	-14.33	287.76	-0.99	-15.32
CC(C)[C@H]1NS(=O)(=O)N(COC(=O)C2CC2)C1=O	REAL250004717985	0	34	0.0	-12.76	283.96	1.31	-11.45
CC(C)[C@H]1NS(=O)(=O)N(CCCC(C)(F)F)C1=O	REAL250004717986	0	36	0.0	-12.07	299.95	1.83	-10.24
CC(C)[C@H]1NS(=O)(=O)N(CC2CC23CCOC3)C1=O	REAL250004717987	0	39	0.0	-9.92	310.92	0.75	-9.17
CC(C)[C@H]1NS(=O)(=O)N(CC[C@@H]2C[C@H]2C2CC2)C1=O	REAL250004717988	0	41	0.0	-8.75	333.33	4.00	-4.75
CC1=NC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)S1	REAL250004717989	0	33	0.0	-10.53	291.01	0.34	-10.19
CC1=NC=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)S1	REAL250004717989	1	32	-1.0	-36.47	288.69	-0.03	-36.50
CC(C#N)=CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717990	0	32	0.0	-12.94	275.84	1.06	-11.88
CC(C#N)=CCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717990	1	31	-1.0	-34.08	273.52	0.67	-33.41
CC(C)[C@H]1NS(=O)(=O)N(CCOC2CC2)C1=O	REAL250004717991	0	35	0.0	-10.59	287.47	0.98	-9.61
CC(C)[C@H]1NS(=O)(=O)N(CCC2=CC=NS2)C1=O	REAL250004717992	0	33	0.0	-11.02	290.56	0.97	-10.05
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(C#N)CC2)C1=O	REAL250004717993	0	41	0.0	-13.97	318.28	2.54	-11.43
CC(C)[C@H]1NS(=O)(=O)N(CCCC(C)(F)F)C1=O	REAL250004717994	0	36	0.0	-12.07	299.95	1.83	-10.24
CC(F)CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717995	0	33	0.0	-9.81	273.19	0.99	-8.82
CC(F)CCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717995	1	32	-1.0	-35.14	273.13	0.64	-34.50
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2(Cl)CC2)C1=O	REAL250004717996	0	33	0.0	-11.30	294.72	1.47	-9.83
COCC(CN1C(=O)[C@@H](C(C)C)NS1(=O)=O)C(C)C	REAL250004717997	0	43	0.0	-9.03	324.99	0.76	-8.27
COCC(CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O)C(C)C	REAL250004717997	1	42	-1.0	-34.76	322.45	0.72	-34.04
CC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C(C)N=N1	REAL250004717998	0	38	0.0	-14.93	310.05	1.00	-13.93
CC1=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C(C)N=N1	REAL250004717998	1	37	-1.0	-35.78	308.84	0.54	-35.24
CCOCCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004717999	0	41	0.0	-12.01	333.37	-0.02	-12.03
CCOCCOCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004717999	1	40	-1.0	-40.25	332.64	0.11	-40.14
CCC1=NC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004718000	0	36	0.0	-12.76	303.16	-1.26	-14.02
CCC1=NC=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004718000	1	35	-1.0	-37.36	300.87	-1.64	-39.00
CC1=CC(C)=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004718001	0	39	0.0	-11.74	322.33	1.85	-9.89
CC1=CC(C)=NC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004718001	1	38	-1.0	-39.96	320.08	1.47	-38.49
CC(C)[C@H]1NS(=O)(=O)N(CCOC2CCOC2)C1=O	REAL250004718002	0	39	0.0	-12.34	312.46	-0.31	-12.65
CC(C)[C@H]1NS(=O)(=O)N(CC2=CSC=N2)C1=O	REAL250004718003	0	30	0.0	-11.18	268.87	-0.60	-11.78
CC(C)[C@H]1NS(=O)(=O)N(CC2=CSC=C2)C1=O	REAL250004718004	0	31	0.0	-8.74	274.25	1.33	-7.41
CC(C)[C@H]1NS(=O)(=O)N(CCCOC2CCC2)C1=O	REAL250004718005	0	41	0.0	-10.47	328.56	1.56	-8.91
C=C(C)CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718006	0	37	0.0	-8.83	301.80	2.13	-6.70
C=C(C)CCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718006	1	36	-1.0	-34.61	299.22	1.76	-32.85
CC(C)[C@H]1NS(=O)(=O)N(CCCCCC2CC2)C1=O	REAL250004718007	0	43	0.0	-8.56	341.95	4.06	-4.50
CC1=CON=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718008	0	33	0.0	-12.10	276.74	0.51	-11.59
CC1=CON=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718008	1	32	-1.0	-37.79	274.48	0.13	-37.66
CC1=NC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C=N1	REAL250004718009	0	35	0.0	-11.47	295.75	0.37	-11.10
CC1=NC=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)C=N1	REAL250004718009	1	34	-1.0	-34.86	293.40	-0.02	-34.88
CC(C)[C@H]1NS(=O)(=O)N(CCOC(F)F)C1=O	REAL250004718010	0	31	0.0	-11.26	267.62	-0.95	-12.21
CC(C)[C@H]1NS(=O)(=O)N(CCOC2CC2)C1=O	REAL250004718011	0	35	0.0	-10.59	287.47	0.98	-9.61
CC(C)[C@H]1NS(=O)(=O)N(CC2=NON=C2)C1=O	REAL250004718012	0	29	0.0	-15.04	255.89	-1.58	-16.62
C#CCCCCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718013	0	41	0.0	-10.04	337.61	3.79	-6.25
C#CCCCCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718013	1	40	-1.0	-35.31	337.73	3.44	-31.87
CC1=CN(C)N=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718014	0	37	0.0	-13.30	302.88	0.70	-12.60
CC1=CN(C)N=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718014	1	36	-1.0	-41.10	300.44	0.44	-40.66
COCC(C)=CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718015	0	38	0.0	-10.83	308.18	0.61	-10.22
COCC(C)=CCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718015	1	37	-1.0	-38.50	305.42	0.21	-38.29
CC(C)[C@H]1NS(=O)(=O)N(CC2=CON=C2C2CC2)C1=O	REAL250004718016	0	37	0.0	-11.32	306.83	1.93	-9.39
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN(C)C=C2)C1=O	REAL250004718017	0	34	0.0	-13.87	287.13	0.11	-13.76
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)NC(N)=O)C1=O	REAL250004718018	0	32	0.0	-27.31	276.55	-4.04	-31.35
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC=CCC2)C1=O	REAL250004718019	0	41	0.0	-8.31	308.33	2.94	-5.37
CCC(C)CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718020	0	39	0.0	-8.32	303.19	2.07	-6.25
CCC(C)CCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718020	1	38	-1.0	-34.42	303.08	1.73	-32.69
CC(C)[C@H]1NS(=O)(=O)N(CC2CC(F)(F)CO2)C1=O	REAL250004718021	0	35	0.0	-11.24	292.81	-0.04	-11.28
CC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C=C1C	REAL250004718022	0	40	0.0	-9.31	322.68	3.61	-5.70
CC1=CC=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)C=C1C	REAL250004718022	1	39	-1.0	-37.08	320.40	3.23	-33.85
CCN1N=CC=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718023	0	37	0.0	-13.61	304.65	0.83	-12.78
CCN1N=CC=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718023	1	36	-1.0	-34.82	298.48	0.57	-34.25
CCOC(=O)C=CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718024	0	37	0.0	-13.38	315.00	1.67	-11.71
CCOC(=O)C=CCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718024	1	36	-1.0	-37.08	315.27	1.34	-35.74
CC(C)[C@H]1NS(=O)(=O)N(CC2CC23CC3)C1=O	REAL250004718025	0	35	0.0	-8.65	288.47	2.43	-6.22
CC(C)[C@H]1NS(=O)(=O)N(CCOCC(F)F)C1=O	REAL250004718026	0	34	0.0	-14.19	290.89	-0.03	-14.22
CC(C)[C@H]1NS(=O)(=O)N(CC#CC2CC2)C1=O	REAL250004718027	0	33	0.0	-11.40	283.93	2.43	-8.97
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(F)C2)C1=O	REAL250004718028	0	37	0.0	-9.77	290.74	2.03	-7.74
CCC1=NOC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004718029	0	36	0.0	-12.19	302.65	1.31	-10.88
CCC1=NOC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004718029	1	35	-1.0	-35.03	300.37	0.93	-34.10
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCO2)C1=O	REAL250004718030	0	35	0.0	-10.57	279.16	-0.05	-10.62
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(C#N)C=N2)C1=O	REAL250004718031	0	34	0.0	-12.71	300.12	0.98	-11.73
CC(C)[C@H]1NS(=O)(=O)N(CC#CC2=CC=CS2)C1=O	REAL250004718032	0	33	0.0	-12.16	301.99	2.97	-9.19
COC(=O)N(C)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718033	0	35	0.0	-13.14	290.18	-0.60	-13.74
COC(=O)N(C)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718033	1	34	-1.0	-42.27	288.31	-0.77	-43.04
CC(C)[C@H]1NS(=O)(=O)N(C[C@H]2COCCO2)C1=O	REAL250004718034	0	36	0.0	-11.21	289.87	-0.54	-11.75
CCC(=O)C(C)=CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718035	0	36	0.0	-10.62	281.56	1.66	-8.96
CCC(=O)C(C)=CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718035	1	35	-1.0	-33.62	279.29	1.29	-32.33
CC(C)[C@H]1NS(=O)(=O)N(COCC2CCCO2)C1=O	REAL250004718036	0	39	0.0	-10.80	307.87	-1.34	-12.14
CC(C)[C@H]1NS(=O)(=O)N(COCC(F)F)C1=O	REAL250004718037	0	31	0.0	-12.10	263.84	-1.41	-13.51
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(F)CC2)C1=O	REAL250004718038	0	40	0.0	-9.44	306.65	2.55	-6.89
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=CC(F)=N2)C1=O	REAL250004718039	0	33	0.0	-13.46	285.66	0.52	-12.94
CC(C)[C@H]1NS(=O)(=O)N(CC#CC2CCCCC2)C1=O	REAL250004718040	0	42	0.0	-10.28	335.86	4.18	-6.10
CC(=O)OCC#CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718041	0	35	0.0	-14.39	308.93	1.85	-12.54
CC(=O)OCC#CCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718041	1	34	-1.0	-38.96	306.64	1.47	-37.49
CC1=CC=CC=C1CCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718042	0	40	0.0	-8.96	321.16	3.61	-5.35
CC1=CC=CC=C1CCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718042	1	39	-1.0	-35.67	320.16	3.29	-32.38
CC(C)[C@H]1NS(=O)(=O)N(C[C@@H]2CCC[C@H]2C)C1=O	REAL250004718043	0	40	0.0	-7.81	303.44	2.83	-4.98
CC1=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=CS1	REAL250004718044	0	33	0.0	-11.26	290.80	0.11	-11.15
CC1=NC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=CS1	REAL250004718044	1	32	-1.0	-37.97	288.54	-0.27	-38.24
C=CCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718045	0	35	0.0	-10.46	290.79	0.24	-10.22
C=CCOCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718045	1	34	-1.0	-37.34	288.46	-0.16	-37.50
CC(=O)CCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718046	0	38	0.0	-12.74	312.03	1.62	-11.12
CC(=O)CCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718046	1	37	-1.0	-37.83	309.76	1.24	-36.59
CC(C)[C@H]1NS(=O)(=O)N(CCCCC2CC2)C1=O	REAL250004718047	0	40	0.0	-8.58	320.48	3.26	-5.32
CC(C)[C@H]1NS(=O)(=O)N(CCC2(C)CC2)C1=O	REAL250004718048	0	37	0.0	-8.44	293.84	2.03	-6.41
C#CCNC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718049	0	33	0.0	-16.03	290.21	-1.52	-17.55
C#CCNC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718049	1	32	-1.0	-43.20	287.88	-1.91	-45.11
CC(C)[C@H]1NS(=O)(=O)N(CC2CC(F)C2)C1=O	REAL250004718050	0	34	0.0	-10.49	279.04	1.52	-8.97
CC(=O)CCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718051	0	39	0.0	-13.62	322.67	0.35	-13.27
CC(=O)CCOCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718051	1	38	-1.0	-39.77	320.32	-0.03	-39.80
C#CCNC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718052	0	33	0.0	-16.03	290.21	-1.52	-17.55
C#CCNC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718052	1	32	-1.0	-43.20	287.88	-1.91	-45.11
CC(C)[C@H]1NS(=O)(=O)N(CC2=C(C#N)SC=C2)C1=O	REAL250004718053	0	32	0.0	-12.30	285.83	1.75	-10.55
CCC1=NOC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004718054	0	36	0.0	-12.19	302.65	1.31	-10.88
CCC1=NOC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004718054	1	35	-1.0	-35.03	300.37	0.93	-34.10
CC(C)[C@H]1NS(=O)(=O)N(CC2OCCC2(C)C)C1=O	REAL250004718055	0	41	0.0	-10.13	315.56	0.61	-9.52
CC(C)[C@H]1NS(=O)(=O)N(CC(C)CC(F)F)C1=O	REAL250004718056	0	36	0.0	-10.39	291.13	1.54	-8.85
CC(C)[C@H]1[N-]S(=O)(=O)N(CC(C)CC(F)F)C1=O	REAL250004718056	1	35	-1.0	-37.57	288.69	1.12	-36.45
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCC(F)C2)C1=O	REAL250004718057	0	40	0.0	-10.33	306.62	2.56	-7.77
CC1=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NO1	REAL250004718058	0	32	0.0	-13.91	275.83	-2.06	-15.97
CC1=NC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=NO1	REAL250004718058	1	31	-1.0	-40.63	273.56	-2.44	-43.07
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN=C(N)O2)C1=O	REAL250004718059	0	31	0.0	-15.73	269.68	-7.27	-23.00
CC(C)[C@H]1NS(=O)(=O)N(CC2C=CCC2)C1=O	REAL250004718060	0	35	0.0	-8.69	276.67	1.83	-6.86
CC(C)[C@H]1NS(=O)(=O)N(CC2=NC=CC=C2F)C1=O	REAL250004718061	0	33	0.0	-12.15	283.13	0.63	-11.52
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(=O)NC2)C1=O	REAL250004718062	0	38	0.0	-13.98	299.98	-1.02	-15.00
CC(C)[C@H]1NS(=O)(=O)N(C[C@H]2OCC[C@H]2C)C1=O	REAL250004718063	0	38	0.0	-10.39	295.71	0.16	-10.23
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=CC=CN=C2)C1=O	REAL250004718064	0	35	0.0	-15.55	302.24	0.67	-14.88
CC(C)[C@H]1NS(=O)(=O)N(CC2CCCCCO2)C1=O	REAL250004718065	0	41	0.0	-9.42	310.84	1.58	-7.84
C=C(Cl)CCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718066	0	34	0.0	-9.83	297.21	2.00	-7.83
C=C(Cl)CCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718066	1	33	-1.0	-34.58	294.90	1.64	-32.94
CC1=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)N(C)N=C1	REAL250004718067	0	37	0.0	-10.85	295.27	0.67	-10.18
CC1=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)N(C)N=C1	REAL250004718067	1	36	-1.0	-34.95	292.98	0.29	-34.66
CC(C)[C@H]1NS(=O)(=O)N(C[C@@H]2[C@@H](C)C2(F)F)C1=O	REAL250004718068	0	34	0.0	-11.18	287.91	1.72	-9.46
CC(C)[C@H]1NS(=O)(=O)N(CC2=CN(C3CC3)N=N2)C1=O	REAL250004718069	0	37	0.0	-15.85	310.79	0.42	-15.43
CC(C)[C@H]1NS(=O)(=O)N(CC=CBr)C1=O	REAL250004718070	0	28	0.0	-9.18	258.67	0.64	-8.54
COCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718071	0	34	0.0	-10.51	279.55	-0.80	-11.31
COCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718071	1	33	-1.0	-35.99	277.20	-1.18	-37.17
CC(=O)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718072	0	31	0.0	-11.77	270.46	-0.61	-12.38
CC(=O)C(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718072	1	30	-1.0	-37.56	268.64	-1.00	-38.56
CC(C)[C@H]1NS(=O)(=O)N(CC2CC2(F)F)C1=O	REAL250004718073	0	31	0.0	-11.71	268.06	1.07	-10.64
CC(C)[C@H]1NS(=O)(=O)N(CC2C=CCCC2)C1=O	REAL250004718074	0	38	0.0	-8.78	293.32	2.42	-6.36
CC(C)[C@H]1NS(=O)(=O)N(CC=C2CCOCC2)C1=O	REAL250004718075	0	39	0.0	-10.02	308.14	0.85	-9.17
CC1=NN(C)C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C1	REAL250004718076	0	37	0.0	-11.91	300.62	0.50	-11.41
CC1=NN(C)C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C1	REAL250004718076	1	36	-1.0	-35.27	298.06	0.32	-34.95
CC(C)[C@H]1NS(=O)(=O)N(CC2=CSN=C2)C1=O	REAL250004718077	0	30	0.0	-10.26	268.81	0.04	-10.22
CC(C)[C@H]1NS(=O)(=O)N(CC2CC3(CCC3)C2)C1=O	REAL250004718078	0	41	0.0	-8.52	323.26	3.33	-5.19
CC(C)[C@H]1NS(=O)(=O)N(CC2CC3(CC3)C2)C1=O	REAL250004718079	0	38	0.0	-8.51	304.61	2.84	-5.67
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCCCC2)C1=O	REAL250004718080	0	43	0.0	-8.24	326.53	3.33	-4.91
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCOCC2)C1=O	REAL250004718081	0	41	0.0	-9.90	317.70	0.94	-8.96
CC(C)[C@H]1NS(=O)(=O)N(CC2=NN=CN2C)C1=O	REAL250004718082	0	33	0.0	-16.38	274.78	1.63	-14.75
CCN(C)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718083	0	37	0.0	-16.90	302.49	0.05	-16.85
CCN(C)C(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718083	1	36	-1.0	-45.48	300.23	-0.33	-45.81
CCN(CC)C(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718084	0	40	0.0	-15.75	322.45	0.98	-14.77
CCN(CC)C(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718084	1	39	-1.0	-45.32	316.12	0.46	-44.86
CC(C)[C@H]1NS(=O)(=O)N(CCCC2CCCC2)C1=O	REAL250004718085	0	43	0.0	-8.41	331.58	3.54	-4.87
CC(C)[C@H]1NS(=O)(=O)N(CC2C=CCCCC2)C1=O	REAL250004718086	0	41	0.0	-7.56	302.15	2.76	-4.80
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=CC=NC=C2)C1=O	REAL250004718087	0	35	0.0	-16.09	300.17	0.67	-15.42
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=COC=N2)C1=O	REAL250004718088	0	32	0.0	-15.27	283.01	-2.85	-18.12
CC(C)[C@H]1NS(=O)(=O)N(CCSC#N)C1=O	REAL250004718089	0	29	0.0	-11.69	268.80	0.25	-11.44
CCC(C)C(=O)OCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718090	0	39	0.0	-12.14	312.32	1.80	-10.34
CCC(C)C(=O)OCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718090	1	38	-1.0	-41.00	308.90	1.38	-39.62
CC(C)[C@H]1NS(=O)(=O)N(CCC2COCCO2)C1=O	REAL250004718091	0	39	0.0	-10.59	311.27	-0.62	-11.21
CC(C)[C@H]1NS(=O)(=O)N(CCCC2(C)CC2)C1=O	REAL250004718092	0	40	0.0	-8.60	315.29	2.86	-5.74
CC(C)[C@H]1NS(=O)(=O)N(CCC2CC2(C)C)C1=O	REAL250004718093	0	40	0.0	-8.53	317.54	2.84	-5.69
CCC1=CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=NO1	REAL250004718094	0	36	0.0	-12.25	302.67	1.33	-10.92
CCC1=CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=NO1	REAL250004718094	1	35	-1.0	-37.78	300.39	0.95	-36.83
CC(C)[C@H]1NS(=O)(=O)N(CC2CC(CO)CO2)C1=O	REAL250004718095	0	39	0.0	-12.87	311.00	-2.72	-15.59
CCC1=NN=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)O1	REAL250004718096	0	35	0.0	-15.09	297.93	-3.92	-19.01
CCC1=NN=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)O1	REAL250004718096	1	34	-1.0	-40.41	295.57	-4.27	-44.68
CC1=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)N(C)N=C1	REAL250004718097	0	37	0.0	-10.85	295.27	0.67	-10.18
CC1=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)N(C)N=C1	REAL250004718097	1	36	-1.0	-34.95	292.98	0.29	-34.66
CC(C)[C@H]1NS(=O)(=O)N(CC2CC3(CC3F)C2)C1=O	REAL250004718098	0	38	0.0	-10.59	311.52	2.91	-7.68
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC(C3CC3)=NO2)C1=O	REAL250004718099	0	37	0.0	-12.39	311.35	2.07	-10.32
CC(C)[C@H]1NS(=O)(=O)N(CC2CCC(C)C2)C1=O	REAL250004718100	0	40	0.0	-8.34	308.60	2.61	-5.73
CC(C)[C@H]1[N-]S(=O)(=O)N(CC2CCC(C)C2)C1=O	REAL250004718100	1	39	-1.0	-34.40	305.28	2.47	-31.93
CCOC(=O)OCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718101	0	37	0.0	-13.58	311.98	1.17	-12.41
CCOC(=O)OCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718101	1	36	-1.0	-38.72	311.03	1.12	-37.60
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=CC=NC=C2)C1=O	REAL250004718102	0	35	0.0	-16.09	300.17	0.67	-15.42
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2=NOC=C2)C1=O	REAL250004718103	0	32	0.0	-15.00	282.64	-0.17	-15.17
CC1=CN(C)C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004718104	0	37	0.0	-13.86	301.37	1.33	-12.53
CC1=CN(C)C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004718104	1	36	-1.0	-42.28	299.04	0.95	-41.33
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=C(F)N=C2)C1=O	REAL250004718105	0	33	0.0	-11.83	285.51	0.56	-11.27
CC(C)[C@H]1NS(=O)(=O)N(CCC(C)C(F)F)C1=O	REAL250004718106	0	36	0.0	-10.64	295.90	1.63	-9.01
CC(C)[C@H]1[N-]S(=O)(=O)N(CCC(C)C(F)F)C1=O	REAL250004718106	1	35	-1.0	-34.71	296.44	1.31	-33.40
COCCOCCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718107	0	41	0.0	-12.64	335.03	-0.57	-13.21
COCCOCCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718107	1	40	-1.0	-38.67	332.67	-0.95	-39.62
CCCCC(O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718108	0	40	0.0	-9.77	318.73	-0.59	-10.36
CCCCC(O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718108	1	39	-1.0	-36.22	316.30	-0.92	-37.14
CC(C)[C@H]1NS(=O)(=O)N(CCC2OCCC2C)C1=O	REAL250004718109	0	41	0.0	-9.35	322.97	1.09	-8.26
CC(C)[C@H]1[N-]S(=O)(=O)N(CCC2OCCC2C)C1=O	REAL250004718109	1	40	-1.0	-37.49	316.81	0.51	-36.98
CC(C)CCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718110	0	43	0.0	-10.05	338.45	1.76	-8.29
CC(C)CCOCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718110	1	42	-1.0	-36.92	336.18	1.33	-35.59
CCCC(CCC)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718111	0	45	0.0	-7.79	339.60	3.42	-4.37
CCCC(CCC)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718111	1	44	-1.0	-35.36	337.30	3.04	-32.32
CCC(C)CC(C)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718112	0	45	0.0	-7.87	335.18	3.18	-4.69
CCC(C)CC(C)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718112	1	44	-1.0	-34.80	332.94	2.77	-32.03
CCCCC(=O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718113	0	38	0.0	-14.28	311.29	1.88	-12.40
CCCCC(=O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718113	1	37	-1.0	-42.02	309.01	1.48	-40.54
CC(C)[C@H]1NS(=O)(=O)N(CC(=O)C2CCCO2)C1=O	REAL250004718114	0	37	0.0	-17.32	304.51	0.94	-16.38
CC(C)OC(=O)OCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718115	0	37	0.0	-13.16	305.95	0.98	-12.18
CC(C)OC(=O)OCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718115	1	36	-1.0	-40.00	302.62	0.54	-39.46
C=CCSCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718116	0	32	0.0	-9.20	278.89	1.17	-8.03
C=CCSCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718116	1	31	-1.0	-34.90	279.26	0.84	-34.06
CC(C)CSCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718117	0	37	0.0	-8.70	307.43	2.01	-6.69
CC(C)CSCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718117	1	36	-1.0	-34.34	304.05	1.60	-32.74
CCCOCCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718118	0	37	0.0	-10.10	299.39	0.47	-9.63
CCCOCCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718118	1	36	-1.0	-37.86	298.66	0.67	-37.19
CC(C)[C@H]1NS(=O)(=O)N(CC2=CC=NC=N2)C1=O	REAL250004718119	0	32	0.0	-12.02	274.05	0.39	-11.63
COC1=CC=C(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C=N1	REAL250004718120	0	37	0.0	-11.17	311.30	-0.90	-12.07
COC1=CC=C(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)C=N1	REAL250004718120	1	36	-1.0	-35.48	309.04	-1.28	-36.76
COC1=CC=CN=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718121	0	37	0.0	-12.42	303.97	0.88	-11.54
COC1=CC=CN=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718121	1	36	-1.0	-43.21	301.63	0.49	-42.72
CC(C)[C@H]1NS(=O)(=O)N(CC2=NC=CS2)C1=O	REAL250004718122	0	30	0.0	-11.20	269.05	-0.46	-11.66
CC1=NC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=C(C)O1	REAL250004718123	0	36	0.0	-12.64	297.06	-1.53	-14.17
CC1=NC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=C(C)O1	REAL250004718123	1	35	-1.0	-41.03	294.79	-1.91	-42.94
CC1=NSC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)=N1	REAL250004718124	0	32	0.0	-11.98	285.95	-0.32	-12.30
CC1=NSC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)=N1	REAL250004718124	1	31	-1.0	-35.55	283.62	-0.69	-36.24
CCCCC(=O)OCN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718125	0	39	0.0	-12.44	316.43	2.04	-10.40
CCCCC(=O)OCN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718125	1	38	-1.0	-40.88	313.07	1.64	-39.24
CCCC(O)CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718126	0	37	0.0	-9.75	297.24	-1.37	-11.12
CCCC(O)CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718126	1	36	-1.0	-35.87	293.33	-0.95	-36.82
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCCOC2)C1=O	REAL250004718127	0	41	0.0	-9.41	317.62	0.95	-8.46
CC(C)[C@H]1NS(=O)(=O)N(CCC2CCC(C)O2)C1=O	REAL250004718128	0	41	0.0	-9.53	323.58	1.26	-8.27
CC(C)[C@H]1[N-]S(=O)(=O)N(CCC2CCC(C)O2)C1=O	REAL250004718128	1	40	-1.0	-37.87	321.20	0.85	-37.02
CC(C)[C@H]1NS(=O)(=O)N(CCC2=CN(C)N=N2)C1=O	REAL250004718129	0	36	0.0	-16.15	302.58	-0.37	-16.52
CC(C)[C@H]1NS(=O)(=O)N(CC2=NOC(C)(C)C2)C1=O	REAL250004718130	0	38	0.0	-15.62	310.70	0.59	-15.03
C=C1CC(CN2C(=O)[C@@H](C(C)C)NS2(=O)=O)C1	REAL250004718131	0	35	0.0	-8.72	285.65	1.96	-6.76
C=C1CC(CN2C(=O)[C@@H](C(C)C)[N-]S2(=O)=O)C1	REAL250004718131	1	34	-1.0	-35.16	283.01	1.58	-33.58
CC1=NC=CN=C1CN1C(=O)[C@@H](C(C)C)NS1(=O)=O	REAL250004718132	0	35	0.0	-11.88	284.23	-0.61	-12.49
CC1=NC=CN=C1CN1C(=O)[C@@H](C(C)C)[N-]S1(=O)=O	REAL250004718132	1	34	-1.0	-38.16	282.06	-1.10	-39.26
CCN1C(=O)C2=CC=C(C(=O)NC(C)C)C=C2S1(=O)=O	REAL250004718133	0	36	0.0	-15.28	311.83	1.78	-13.50
CCN(C)C(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718134	0	36	0.0	-12.82	307.10	2.70	-10.12
CCNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004718135	0	36	0.0	-15.04	306.82	1.55	-13.49
CCNC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004718136	0	34	0.0	-15.45	296.07	1.69	-13.76
CCNC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718137	0	33	0.0	-15.29	291.20	0.97	-14.32
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCNC(=O)C1	REAL250004718138	0	35	-1.0	-66.33	286.64	-2.32	-68.65
CC1CCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)CC1	REAL250004718139	0	40	-1.0	-48.27	311.62	1.00	-47.27
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NNC(=O)C1CC1	REAL250004718140	0	35	-1.0	-56.47	310.15	-0.73	-57.20
CC1CCCCN1C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718141	0	40	-1.0	-61.12	305.36	2.00	-59.12
C#CCNC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718142	0	32	0.0	-15.10	299.98	1.48	-13.62
C#CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718143	0	29	0.0	-19.31	278.95	0.96	-18.35
C#CCNC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718144	0	32	0.0	-14.66	296.97	1.46	-13.20
CCOCCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718145	0	40	-1.0	-59.79	339.33	-0.11	-59.90
CCCCN(CC)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718146	0	42	-1.0	-62.32	329.36	3.00	-59.32
NC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718147	0	27	0.0	-15.57	250.79	-1.35	-16.92
CC(C)N1C(=O)C2=CC=C(C(N)=O)C=C2S1(=O)=O	REAL250004718148	0	30	0.0	-15.94	263.41	-0.80	-16.74
COCCN1C(=O)C2=CC=C(C(N)=O)C=C2S1(=O)=O	REAL250004718149	0	31	0.0	-17.88	278.98	-1.62	-19.50
NC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004718150	0	28	0.0	-16.43	252.65	-0.67	-17.10
CCN1C(=O)C2=CC=C(C(N)=O)C=C2S1(=O)=O	REAL250004718151	0	27	0.0	-16.19	247.78	-1.38	-17.57
CC(C)CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718152	0	36	0.0	-19.43	313.55	1.97	-17.46
CC(C)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718153	0	36	-1.0	-59.73	302.68	0.61	-59.12
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CCCC1	REAL250004718154	0	37	-1.0	-61.02	306.95	1.16	-59.86
CCC(CC)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718155	0	39	-1.0	-60.41	317.41	1.33	-59.08
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCOCC1	REAL250004718156	0	35	-1.0	-45.71	282.63	-2.04	-47.75
CCN(CC)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718157	0	36	0.0	-19.91	311.23	3.46	-16.45
CCN(CC)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718158	0	36	-1.0	-62.22	286.15	1.47	-60.75
O=C(CCN1C(=O)C2=CC=CC=C2S1(=O)=O)NCCO	REAL250004718159	0	34	0.0	-17.01	305.56	-2.35	-19.36
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)NCCO	REAL250004718160	0	31	0.0	-21.62	284.52	-2.86	-24.48
CCN1C(=O)C2=CC=C(C(=O)NCCO)C=C2S1(=O)=O	REAL250004718161	0	34	0.0	-16.52	302.55	-2.35	-18.87
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCO	REAL250004718162	0	31	-1.0	-62.14	273.65	-4.23	-66.37
CCCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718163	0	36	0.0	-19.65	316.17	2.00	-17.65
CCCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718164	0	36	-1.0	-59.84	305.30	0.64	-59.20
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=CC=CC=N1	REAL250004718165	0	36	-1.0	-61.36	317.17	0.26	-61.10
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=CC=NC=C1	REAL250004718166	0	36	-1.0	-58.63	317.08	0.33	-58.30
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=CC=CN=C1	REAL250004718167	0	36	-1.0	-59.39	317.05	0.32	-59.07
CCCN(CCC)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718168	0	42	-1.0	-61.61	328.43	2.94	-58.67
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=CC=CN=C1	REAL250004718169	0	33	-1.0	-59.19	291.32	0.10	-59.09
C=CCN(CC=C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718170	0	38	-1.0	-61.47	312.54	2.57	-58.90
COCCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718171	0	37	-1.0	-59.65	317.47	-1.07	-60.72
O=C(CCN1C(=O)C2=CC=CC=C2S1(=O)=O)NC1CC1	REAL250004718172	0	34	0.0	-15.04	304.33	1.85	-13.19
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)NC1CC1	REAL250004718173	0	31	0.0	-19.80	283.28	1.34	-18.46
CCN1C(=O)C2=CC=C(C(=O)NC3CC3)C=C2S1(=O)=O	REAL250004718174	0	34	0.0	-15.04	301.31	1.84	-13.20
CC(C)NC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718175	0	36	0.0	-15.14	314.84	1.78	-13.36
CC(C)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718176	0	33	0.0	-19.92	293.80	1.28	-18.64
CCN1C(=O)C2=CC=C(C(=O)NC(C)C)C=C2S1(=O)=O	REAL250004718177	0	36	0.0	-15.28	311.83	1.78	-13.50
CC(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718178	0	33	-1.0	-61.08	282.93	-0.11	-61.19
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=CC=CO1	REAL250004718179	0	34	-1.0	-58.96	302.96	0.23	-58.73
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCCCC1	REAL250004718180	0	37	-1.0	-46.30	289.49	0.56	-45.74
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCCCCC1	REAL250004718181	0	40	-1.0	-62.85	303.60	2.57	-60.28
CN1CCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)CC1	REAL250004718182	0	39	-1.0	-45.68	306.17	-1.96	-47.64
C[NH+]1CCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)CC1	REAL250004718182	1	40	0.0	-52.61	310.42	0.24	-52.37
COCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718183	0	34	0.0	-20.24	306.77	-0.46	-20.70
COCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718184	0	34	-1.0	-60.33	295.90	-1.82	-62.15
CCC(C)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718185	0	36	0.0	-19.71	314.43	2.24	-17.47
CCC(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718186	0	36	-1.0	-60.94	303.56	0.84	-60.10
CCCCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718187	0	39	-1.0	-60.05	326.80	1.42	-58.63
CC(=O)NCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718188	0	37	-1.0	-62.24	322.81	-2.55	-64.79
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=CC=CC=C1	REAL250004718189	0	37	-1.0	-59.14	322.21	2.10	-57.04
CC(C)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718190	0	39	-1.0	-60.00	322.87	1.15	-58.85
C[NH+](C)CCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718191	0	42	0.0	-83.03	341.75	1.17	-81.86
C[NH+](C)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718192	0	39	0.0	-79.53	320.25	0.39	-79.14
CCNC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718193	0	33	0.0	-15.23	294.21	0.98	-14.25
CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718194	0	30	0.0	-19.88	273.17	0.47	-19.41
CCNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004718195	0	36	0.0	-15.04	306.82	1.55	-13.49
CCNC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004718196	0	34	0.0	-15.45	296.07	1.69	-13.76
CCNC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718197	0	33	0.0	-15.29	291.20	0.97	-14.32
C=CCNC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718198	0	34	0.0	-14.92	307.02	1.53	-13.39
C=CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718199	0	31	0.0	-19.53	285.98	1.02	-18.51
C=CCNC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718200	0	34	0.0	-14.83	304.01	1.53	-13.30
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)N1CCCC1	REAL250004718201	0	34	0.0	-20.74	296.55	2.80	-17.94
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCCC1	REAL250004718202	0	34	-1.0	-62.74	275.58	0.96	-61.78
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CCCCC1	REAL250004718203	0	40	-1.0	-61.42	324.55	1.77	-59.65
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1CCCO1	REAL250004718204	0	38	-1.0	-60.37	319.36	-0.61	-60.98
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=CC=CC=C1	REAL250004718205	0	34	-1.0	-61.47	296.16	1.85	-59.62
CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004718206	0	37	-1.0	-63.46	299.36	2.61	-60.85
CC1=CC=CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004718207	0	37	-1.0	-62.05	317.84	2.53	-59.52
CC1=CC=CC=C1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718208	0	37	-1.0	-61.63	313.96	2.69	-58.94
CC1=CC=C(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004718209	0	37	-1.0	-61.79	317.84	2.53	-59.26
CC1CCCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004718210	0	40	-1.0	-62.31	310.48	2.13	-60.18
CC(C)C(=O)NNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718211	0	37	-1.0	-56.05	319.18	-0.86	-56.91
CCCNC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718212	0	36	0.0	-15.14	315.71	1.74	-13.40
CCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718213	0	33	0.0	-19.78	294.67	1.23	-18.55
CCCNC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718214	0	36	0.0	-15.20	312.70	1.74	-13.46
CCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718215	0	33	-1.0	-60.06	283.80	-0.13	-60.19
CNC(=O)CN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718216	0	37	-1.0	-68.46	309.44	-1.45	-69.91
CN1C=CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)=N1	REAL250004718217	0	34	-1.0	-61.16	298.17	0.56	-60.60
CCN(CC(C)C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718218	0	42	-1.0	-61.71	320.31	2.58	-59.13
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=NC=CS1	REAL250004718219	0	30	-1.0	-65.59	282.65	0.47	-65.12
CC(C)(C(=O)[N-]C1=NC=CS1)C(=O)[N-]S(C)(=O)=O	REAL250004718219	1	29	-2.0	-120.35	281.35	-0.64	-120.99
CC1=CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)=NO1	REAL250004718220	0	33	-1.0	-56.30	292.46	1.03	-55.27
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=CC=NC=C1	REAL250004718221	0	33	-1.0	-60.19	291.08	0.12	-60.07
CC(=O)NNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718222	0	31	0.0	-21.34	290.19	-0.88	-22.22
CC(=O)NNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718223	0	31	-1.0	-57.06	279.32	-2.31	-59.37
C=C(C)CN(CC)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718224	0	40	-1.0	-61.94	318.70	2.62	-59.32
CN(C)C(=O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718225	0	37	-1.0	-58.40	318.20	-1.31	-59.71
CC1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)CCO1	REAL250004718226	0	38	-1.0	-44.88	302.42	-1.12	-46.00
CCN(C)C(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718227	0	36	0.0	-15.60	312.31	3.10	-12.50
CCN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718228	0	33	0.0	-20.40	291.26	2.55	-17.85
CCN(C)C(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718229	0	36	0.0	-12.82	307.10	2.70	-10.12
CCN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718230	0	33	-1.0	-63.10	270.86	0.66	-62.44
CCCN(CC)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718231	0	39	-1.0	-62.38	307.86	2.22	-60.16
CC(C)CN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718232	0	39	-1.0	-63.34	307.19	1.97	-61.37
CN1C=C(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004718233	0	34	-1.0	-66.45	298.35	-0.43	-66.88
CCONC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718234	0	34	0.0	-18.10	307.58	2.07	-16.03
CCO[N-]C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718235	0	30	-1.0	-60.42	283.50	1.00	-59.42
CCONC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718236	0	34	0.0	-18.25	304.57	2.06	-16.19
CCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718237	0	30	-2.0	-125.89	274.62	-0.82	-126.71
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=CC=CC=N1	REAL250004718238	0	33	-1.0	-67.64	292.43	1.58	-66.06
CC(C1CC1)N(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718239	0	40	-1.0	-60.78	312.49	2.33	-58.45
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)NCC1CC1	REAL250004718240	0	34	0.0	-19.55	304.71	2.02	-17.53
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1CC1	REAL250004718241	0	34	-1.0	-59.77	293.84	0.66	-59.11
CON(C)C(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718242	0	34	0.0	-14.43	304.42	1.97	-12.46
CON(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718243	0	31	0.0	-17.64	283.38	1.44	-16.20
CCN1C(=O)C2=CC=C(C(=O)N(C)OC)C=C2S1(=O)=O	REAL250004718244	0	34	0.0	-11.16	299.62	1.83	-9.33
CON(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718245	0	31	-1.0	-62.87	263.70	0.09	-62.78
CC(C)C(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718246	0	39	-1.0	-60.34	314.74	1.10	-59.24
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1C2CCC1CC2	REAL250004718247	0	38	-1.0	-65.14	302.02	2.35	-62.79
CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1CCCC1	REAL250004718248	0	40	-1.0	-60.26	308.86	2.17	-58.09
CCCCCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718249	0	42	-1.0	-60.14	348.30	2.20	-57.94
COC(=O)[C@H](C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718250	0	36	-1.0	-56.67	316.33	0.03	-56.64
COC(=O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718251	0	33	-1.0	-56.22	295.63	-0.78	-57.00
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC(=O)CC1	REAL250004718252	0	36	-1.0	-46.50	293.94	-0.46	-46.96
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC(F)(F)F	REAL250004718253	0	30	-1.0	-54.83	281.62	-0.44	-55.27
COC(=O)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718254	0	36	-1.0	-67.15	317.76	-0.12	-67.27
CC1=CC=C(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004718255	0	37	-1.0	-61.79	317.84	2.53	-59.26
CNC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718256	0	30	0.0	-15.70	272.72	0.13	-15.57
CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718257	0	27	0.0	-20.39	251.68	-0.38	-20.77
CNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004718258	0	33	0.0	-15.81	285.34	0.71	-15.10
CNC(=O)C1=CC=C2C(=O)N(CCOC)S(=O)(=O)C2=C1	REAL250004718259	0	34	0.0	-17.70	301.36	-0.48	-18.18
CNC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004718260	0	31	0.0	-16.21	274.58	0.84	-15.37
CCN1C(=O)C2=CC=C(C(=O)NC)C=C2S1(=O)=O	REAL250004718261	0	30	0.0	-16.06	269.71	0.13	-15.93
CC(C)(C)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718262	0	36	0.0	-19.06	307.00	1.77	-17.29
CCNC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718263	0	33	0.0	-15.23	294.21	0.98	-14.25
CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718264	0	30	0.0	-19.88	273.17	0.47	-19.41
CCNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004718265	0	36	0.0	-15.04	306.82	1.55	-13.49
CCNC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004718266	0	34	0.0	-15.45	296.07	1.69	-13.76
CCNC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718267	0	33	0.0	-15.29	291.20	0.97	-14.32
CCN(CC)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718268	0	36	0.0	-19.91	311.23	3.46	-16.45
CCN(CC)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718269	0	36	-1.0	-62.22	286.15	1.47	-60.75
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=NCCS1	REAL250004718270	0	32	-1.0	-62.39	291.96	-0.33	-62.72
CN(C)C(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718271	0	33	0.0	-15.64	290.49	2.09	-13.55
CN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718272	0	30	0.0	-20.46	269.45	1.54	-18.92
CC(C)N1C(=O)C2=CC=C(C(=O)N(C)C)C=C2S1(=O)=O	REAL250004718273	0	36	0.0	-12.69	300.92	2.27	-10.42
CN(C)C(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004718274	0	34	0.0	-16.84	287.43	2.23	-14.61
CCN1C(=O)C2=CC=C(C(=O)N(C)C)C=C2S1(=O)=O	REAL250004718275	0	33	0.0	-13.01	285.30	1.69	-11.32
CCCCN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718276	0	39	-1.0	-63.08	313.85	2.19	-60.89
CONC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718277	0	31	0.0	-18.16	285.73	1.13	-17.03
CO[N-]C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718278	0	27	-1.0	-59.33	261.64	0.06	-59.27
CONC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004718279	0	34	0.0	-18.14	298.34	1.70	-16.44
CONC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004718280	0	32	0.0	-18.58	287.59	1.84	-16.74
CCN1C(=O)C2=CC=C(C(=O)NOC)C=C2S1(=O)=O	REAL250004718281	0	31	0.0	-18.39	282.72	1.13	-17.26
COC(=O)CN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718282	0	36	-1.0	-65.39	305.70	1.01	-64.38
NC(=O)CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718283	0	31	0.0	-21.10	288.72	-3.36	-24.46
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC(N)=O	REAL250004718284	0	31	-1.0	-58.56	277.85	-4.72	-63.28
CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004718285	0	37	-1.0	-60.24	309.07	1.26	-58.98
CNC(=O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718286	0	34	-1.0	-58.54	299.78	-3.25	-61.79
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1CCC1	REAL250004718287	0	37	-1.0	-59.87	310.54	1.16	-58.71
CN(CCO)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718288	0	34	0.0	-19.87	300.39	-0.68	-20.55
CN(CCO)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718289	0	34	-1.0	-61.21	280.15	-2.58	-63.79
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)NCCCO	REAL250004718290	0	34	0.0	-20.84	306.09	-2.12	-22.96
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCCO	REAL250004718291	0	34	-1.0	-60.18	295.22	-3.47	-63.65
CCC(CO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718292	0	37	-1.0	-59.50	313.77	-2.41	-61.91
CCN(CCO)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718293	0	37	-1.0	-67.06	291.23	-1.41	-68.47
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCCC(O)C1	REAL250004718294	0	38	-1.0	-47.05	301.88	-2.96	-50.01
CC(O)CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718295	0	34	0.0	-19.60	305.34	-2.03	-21.63
CC(O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718296	0	34	-1.0	-59.05	294.47	-3.40	-62.45
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCOCCO	REAL250004718297	0	38	-1.0	-63.81	329.13	-3.96	-67.77
CCCN(CCO)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718298	0	40	-1.0	-63.10	315.89	-0.93	-64.03
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC(O)CC1	REAL250004718299	0	38	-1.0	-63.67	302.26	-1.69	-65.36
CC(CO)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718300	0	34	0.0	-20.19	303.47	-1.92	-22.11
CC(CO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718301	0	34	-1.0	-60.93	292.60	-3.31	-64.24
CC1=CC=C(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)N=C1	REAL250004718302	0	36	-1.0	-67.86	313.88	2.21	-65.65
CC(C)N(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718303	0	36	0.0	-20.32	307.45	3.05	-17.27
CC(C)N(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718304	0	36	-1.0	-61.36	285.61	1.08	-60.28
CC(C)(C)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718305	0	42	-1.0	-60.11	339.03	1.52	-58.59
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1CCCC1	REAL250004718306	0	40	-1.0	-59.86	327.41	1.79	-58.07
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1CCOC1	REAL250004718307	0	38	-1.0	-60.41	318.71	-0.78	-61.19
CN(CC(N)=O)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718308	0	34	-1.0	-68.25	287.92	-2.97	-71.22
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCCC(N)=O	REAL250004718309	0	37	-1.0	-63.39	321.48	-3.30	-66.69
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=NNC=C1	REAL250004718310	0	34	-1.0	-61.97	302.12	-1.52	-63.49
CC1=CC=NC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004718311	0	36	-1.0	-67.10	313.93	2.25	-64.85
CC1=CC=CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)=N1	REAL250004718312	0	36	-1.0	-68.38	314.04	2.17	-66.21
COCCCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718313	0	40	-1.0	-62.17	338.97	-0.29	-62.46
CCOCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718314	0	37	-1.0	-60.29	317.76	-0.85	-61.14
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCSCC1	REAL250004718315	0	35	-1.0	-44.18	291.46	0.34	-43.84
CCCC(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718316	0	39	-1.0	-60.64	325.05	1.62	-59.02
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCSC1	REAL250004718317	0	32	-1.0	-49.97	278.24	-0.64	-50.61
CCOC(=O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718318	0	36	-1.0	-56.14	317.50	0.14	-56.00
CC1=CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)=NN1	REAL250004718319	0	34	-1.0	-59.70	297.14	-0.19	-59.89
CC(C)(C(=O)[N-]C1=NN=CS1)C(=O)[N-]S(C)(=O)=O	REAL250004718320	0	28	-2.0	-122.27	276.30	-1.81	-124.08
CN(CC1CC1)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718321	0	37	-1.0	-63.51	302.38	2.20	-61.31
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CCOCC1	REAL250004718322	0	38	-1.0	-60.01	315.50	-0.62	-60.63
CC(C)CCN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718323	0	42	-1.0	-63.22	331.42	2.71	-60.51
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=CN=CC=N1	REAL250004718324	0	32	-1.0	-64.65	287.21	-0.28	-64.93
CCN(CCC#N)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718325	0	37	-1.0	-62.44	303.54	1.84	-60.60
CC(C#N)CN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718326	0	37	-1.0	-62.18	306.15	1.50	-60.68
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC2CCC1C2	REAL250004718327	0	38	-1.0	-50.14	302.50	1.19	-48.95
CCN(CC#N)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718328	0	34	-1.0	-65.22	287.72	1.06	-64.16
C#CCN(CC)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718329	0	35	-1.0	-61.38	294.49	2.00	-59.38
CNC(=O)NNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718330	0	33	-1.0	-62.06	291.83	-3.44	-65.50
CC(CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004718331	0	40	-1.0	-59.79	332.34	2.05	-57.74
CCNC(=O)NNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718332	0	36	-1.0	-61.32	313.32	-2.59	-63.91
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1CCOC1	REAL250004718333	0	38	-1.0	-60.41	318.71	-0.78	-61.19
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=NNC=N1	REAL250004718334	0	33	-1.0	-63.48	296.82	-0.85	-64.33
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=NN=CN1	REAL250004718334	1	33	-1.0	-62.60	296.23	-0.45	-63.05
CC(C)(C)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718335	0	39	-1.0	-59.50	319.68	1.33	-58.17
CN(C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004718336	0	34	0.0	-20.57	297.54	2.99	-17.58
CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004718337	0	34	-1.0	-61.51	277.19	0.93	-60.58
CN(CCC#N)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718338	0	34	-1.0	-64.41	291.71	1.15	-63.26
CC(C#N)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718339	0	31	0.0	-19.20	293.11	0.95	-18.25
CC(C#N)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718340	0	31	-1.0	-54.88	282.24	-0.44	-55.32
CCCN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718341	0	36	0.0	-20.44	312.76	3.31	-17.13
CCCN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718342	0	36	-1.0	-63.13	292.35	1.41	-61.72
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=COC=C1	REAL250004718343	0	34	-1.0	-59.86	302.95	0.07	-59.79
COCC(C)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718344	0	40	-1.0	-59.14	335.62	-0.29	-59.43
COCCN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718345	0	37	-1.0	-60.55	302.41	-0.18	-60.73
CN(C)C(=O)NNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718346	0	36	-1.0	-57.10	311.14	-1.47	-58.57
CN1N=CC=C1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718347	0	34	-1.0	-60.66	296.48	0.49	-60.17
CCC(C#N)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718348	0	34	-1.0	-61.99	302.85	0.52	-61.47
COCCCN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718349	0	40	-1.0	-64.50	326.03	0.48	-64.02
CC(CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)[NH+](C)C	REAL250004718350	0	42	0.0	-79.59	332.57	1.35	-78.24
CN(CC1CC1)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718351	0	37	-1.0	-63.51	302.38	2.20	-61.31
CN(CC#N)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718352	0	31	0.0	-24.69	290.61	2.30	-22.39
CN(CC#N)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718353	0	31	-1.0	-64.32	270.21	0.41	-63.91
CCOCC(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718354	0	40	-1.0	-58.99	336.70	0.06	-58.93
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=NNC=C1	REAL250004718355	0	31	-1.0	-59.76	275.21	-0.76	-60.52
CC(C)CN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718356	0	39	-1.0	-63.34	307.19	1.97	-61.37
CCCC(CC)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718357	0	42	-1.0	-60.08	338.90	2.11	-57.97
CC(C)CCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718358	0	42	-1.0	-59.95	344.36	1.94	-58.01
COCCC(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718359	0	40	-1.0	-59.72	337.23	-0.10	-59.82
CN(CC(C)(C)C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718360	0	42	-1.0	-62.90	320.77	2.42	-60.48
N#CCNC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718361	0	31	0.0	-16.77	293.56	0.70	-16.07
N#CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718362	0	28	0.0	-20.17	272.52	0.19	-19.98
CCN1C(=O)C2=CC=C(C(=O)NCC#N)C=C2S1(=O)=O	REAL250004718363	0	31	0.0	-17.11	290.55	0.69	-16.42
CC1CC1NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718364	0	34	0.0	-19.80	304.66	2.01	-17.79
CC1CC1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718365	0	34	-1.0	-60.27	293.79	0.62	-59.65
CC1=NC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)=NN1	REAL250004718366	0	33	-1.0	-66.11	294.63	1.44	-64.67
CC1=NN=C(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)N1	REAL250004718366	1	33	-1.0	-54.06	291.94	1.89	-52.17
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=N[N-]N=N1	REAL250004718367	0	31	-2.0	-98.56	287.25	-3.28	-101.84
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=NN=N[N-]1	REAL250004718367	1	31	-2.0	-98.53	287.31	-3.26	-101.79
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CCCOC1	REAL250004718368	0	38	-1.0	-62.95	315.50	-0.61	-63.56
CS(=O)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718369	0	35	-1.0	-71.45	316.56	-2.34	-73.79
C=C1CCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)CC1	REAL250004718370	0	38	-1.0	-61.26	301.64	2.01	-59.25
C#CCNC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718371	0	32	0.0	-15.10	299.98	1.48	-13.62
C#CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718372	0	29	0.0	-19.31	278.95	0.96	-18.35
C#CCNC(=O)C1=CC=C2C(=O)N(CC)S(=O)(=O)C2=C1	REAL250004718373	0	32	0.0	-14.66	296.97	1.46	-13.20
CC1=CN=CC=C1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718374	0	36	-1.0	-60.31	310.09	0.96	-59.35
CN(CC(F)F)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718375	0	33	-1.0	-64.27	280.59	0.82	-63.45
CCC(CC)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718376	0	42	-1.0	-59.80	335.23	1.84	-57.96
CC1=CC=NC=C1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718377	0	36	-1.0	-64.49	309.13	0.86	-63.63
COC(=O)[C@H](C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718378	0	36	-1.0	-56.67	316.33	0.03	-56.64
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCCCC#N	REAL250004718379	0	37	-1.0	-67.74	326.15	1.16	-66.58
CC1CCCC1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718380	0	40	-1.0	-60.77	322.27	2.21	-58.56
CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1CCOC1	REAL250004718381	0	38	-1.0	-60.90	300.22	-0.09	-60.99
O=C(CCN1C(=O)C2=CC=CC=C2S1(=O)=O)N1CCC1	REAL250004718382	0	34	0.0	-16.86	301.94	2.58	-14.28
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)N1CCC1	REAL250004718383	0	31	0.0	-21.77	280.90	2.08	-19.69
CCN1C(=O)C2=CC=C(C(=O)N3CCC3)C=C2S1(=O)=O	REAL250004718384	0	34	0.0	-14.00	294.32	2.13	-11.87
CCN(CC1CC1)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718385	0	40	-1.0	-61.90	318.30	3.05	-58.85
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1CC1(C)C	REAL250004718386	0	40	-1.0	-59.81	333.86	1.79	-58.02
CC(CC#N)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718387	0	34	-1.0	-67.77	303.40	0.44	-67.33
C#CCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718388	0	32	0.0	-21.77	300.45	1.75	-20.02
C#CCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718389	0	32	-1.0	-61.73	289.58	0.39	-61.34
CC1=CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)=CC=N1	REAL250004718390	0	36	-1.0	-60.30	312.91	0.72	-59.58
COC1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004718391	0	35	-1.0	-47.64	299.49	-1.87	-49.51
CCC(C)CN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718392	0	42	-1.0	-62.54	325.61	2.51	-60.03
CC1(NC(=O)CN2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004718393	0	34	0.0	-19.81	303.72	1.80	-18.01
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=NC=CN1	REAL250004718394	0	34	-1.0	-60.92	301.64	-1.20	-62.12
C=CCC(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718395	0	37	-1.0	-60.81	316.87	1.30	-59.51
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=COC=N1	REAL250004718396	0	33	-1.0	-61.98	297.63	-3.31	-65.29
C=C1CCCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004718397	0	38	-1.0	-47.69	304.59	0.85	-46.84
CC(C#N)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718398	0	34	-1.0	-64.14	302.00	0.27	-63.87
CNC(=O)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718399	0	37	-1.0	-71.77	321.91	-2.62	-74.39
CN(CC(C)(C)C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718400	0	42	-1.0	-62.90	320.77	2.42	-60.48
CSCCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718401	0	37	-1.0	-59.53	328.53	1.10	-58.43
CSCC(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718402	0	37	-1.0	-62.28	327.03	1.26	-61.02
CCC(C)C(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718403	0	42	-1.0	-60.51	338.14	2.02	-58.49
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CC=CCC1	REAL250004718404	0	38	-1.0	-61.19	316.47	1.70	-59.49
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC2CCCC21	REAL250004718405	0	38	-1.0	-51.91	305.05	1.18	-50.73
C=C(Cl)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718406	0	31	-1.0	-57.62	291.88	0.16	-57.46
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCC(N)=O	REAL250004718407	0	34	-1.0	-71.36	299.98	-4.10	-75.46
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1(O)CCC1	REAL250004718408	0	38	-1.0	-59.99	319.35	-1.88	-61.87
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=CNC=N1	REAL250004718409	0	34	-1.0	-64.52	301.57	-0.34	-64.86
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=CN=CN1	REAL250004718409	1	34	-1.0	-60.23	301.58	-0.38	-60.61
CCCN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718410	0	36	0.0	-20.44	312.76	3.31	-17.13
CCCN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718411	0	36	-1.0	-63.13	292.35	1.41	-61.72
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC1(C)C	REAL250004718412	0	37	-1.0	-52.06	304.37	0.32	-51.74
CCC(COC)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718413	0	40	-1.0	-58.40	328.88	-0.43	-58.83
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=N[N-]N=N1	REAL250004718414	0	28	-2.0	-112.67	263.21	-0.80	-113.47
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=NN=N[N-]1	REAL250004718414	1	28	-2.0	-112.72	263.12	-0.79	-113.51
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=CSC=C1	REAL250004718415	0	31	-1.0	-59.62	286.16	0.77	-58.85
CC(O)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718416	0	37	-1.0	-63.37	315.61	-2.65	-66.02
CC1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)CC1C	REAL250004718417	0	40	-1.0	-49.57	315.74	0.78	-48.79
COC(C)(C)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718418	0	40	-1.0	-59.99	327.09	-0.55	-60.54
CC(C)(O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718419	0	37	-1.0	-58.77	312.17	-2.65	-61.42
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC(F)F	REAL250004718420	0	30	-1.0	-58.29	275.06	-0.58	-58.87
CC1=NC=CC=C1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718421	0	36	-1.0	-59.36	309.10	0.90	-58.46
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=CC=CN1	REAL250004718422	0	35	-1.0	-59.02	306.95	-0.13	-59.15
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC(C)(C)C1	REAL250004718423	0	40	-1.0	-48.41	317.61	0.99	-47.42
CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1CCC1	REAL250004718424	0	37	-1.0	-61.11	292.11	1.46	-59.65
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCC1CC1	REAL250004718425	0	37	-1.0	-59.91	315.41	1.42	-58.49
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=NOC=C1	REAL250004718426	0	33	-1.0	-61.31	297.20	-0.59	-61.90
CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1=CNN=C1	REAL250004718427	0	34	-1.0	-67.67	282.50	-0.69	-68.36
CN(CC[NH+](C)C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718428	0	42	0.0	-75.57	328.81	1.95	-73.62
CCC1(CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)CC1	REAL250004718429	0	40	-1.0	-59.65	334.05	1.85	-57.80
CNC(=O)[C@@H](C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718430	0	37	-1.0	-59.53	319.34	-2.43	-61.96
CC1=CN=CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004718431	0	36	-1.0	-59.53	312.76	0.73	-58.80
CN(CC(C)(C)O)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718432	0	40	-1.0	-62.67	314.15	-0.71	-63.38
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1(C)CC1	REAL250004718433	0	37	-1.0	-59.51	315.16	1.18	-58.33
CO[C@H]1CCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004718434	0	38	-1.0	-60.74	308.87	-0.04	-60.78
CO[C@@H]1CCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004718435	0	38	-1.0	-48.30	312.61	-1.26	-49.56
CC1CCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004718436	0	37	-1.0	-50.27	298.83	0.30	-49.97
CC1CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004718437	0	37	-1.0	-60.11	310.03	1.20	-58.91
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCCOCC1	REAL250004718438	0	38	-1.0	-64.96	298.16	0.24	-64.72
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC[C@H](O)C1	REAL250004718439	0	35	-1.0	-50.63	290.54	-3.74	-54.37
CC(O)CN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718440	0	37	-1.0	-62.12	300.68	-1.39	-63.51
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC[C@@H](O)C1	REAL250004718441	0	35	-1.0	-50.39	288.32	-3.49	-53.88
CC(O)CCN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718442	0	40	-1.0	-63.73	324.16	-1.10	-64.83
CC1CCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1C	REAL250004718443	0	40	-1.0	-63.11	314.83	2.10	-61.01
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC(O)C1CC1	REAL250004718444	0	38	-1.0	-58.71	326.02	-1.85	-60.56
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)N1CC(O)C1	REAL250004718445	0	32	0.0	-25.69	292.41	-1.35	-27.04
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC(O)C1	REAL250004718446	0	32	-1.0	-55.11	277.46	-4.25	-59.36
CSCCN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718447	0	37	-1.0	-62.78	315.59	1.86	-60.92
CCC(O)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718448	0	40	-1.0	-63.42	336.37	-1.83	-65.25
CCC1CCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004718449	0	40	-1.0	-50.37	319.01	1.01	-49.36
CC(CO)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718450	0	37	-1.0	-59.63	313.37	-2.69	-62.32
CC(CCO)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718451	0	40	-1.0	-62.79	332.33	-2.08	-64.87
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1(CO)CC1	REAL250004718452	0	38	-1.0	-63.33	325.92	-2.12	-65.45
CC1=CNC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)=N1	REAL250004718453	0	34	-1.0	-54.76	297.06	1.87	-52.89
CCCC(O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718454	0	40	-1.0	-58.96	337.03	-1.86	-60.82
CC1=CC=C(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004718455	0	36	-1.0	-59.42	312.68	0.72	-58.70
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1C=CCCC1	REAL250004718456	0	38	-1.0	-62.10	316.30	1.69	-60.41
CC(C)C(O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718457	0	40	-1.0	-58.82	332.21	-2.12	-60.94
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC2(CCC2)C1	REAL250004718458	0	38	-1.0	-63.30	311.67	2.18	-61.12
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@H]1C[C@@H](O)C1	REAL250004718459	0	35	-1.0	-60.07	300.59	-2.90	-62.97
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCCF	REAL250004718460	0	33	-1.0	-59.10	290.39	0.01	-59.09
CC(CCCO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718461	0	40	-1.0	-64.23	336.48	-1.73	-65.96
C=CC(C)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718462	0	34	0.0	-19.67	306.58	1.80	-17.87
C=CC(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718463	0	34	-1.0	-60.59	295.72	0.40	-60.19
C#CCCCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718464	0	38	-1.0	-62.52	332.58	1.94	-60.58
COC(=O)[C@@H](C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718465	0	36	-1.0	-56.68	316.33	0.03	-56.65
CC(CO)C(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718466	0	40	-1.0	-60.52	326.24	-2.21	-62.73
CCC(CCO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718467	0	40	-1.0	-59.70	328.82	-2.02	-61.72
C[C@H](C#N)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718468	0	31	0.0	-19.17	293.11	0.95	-18.22
C[C@H](C#N)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718469	0	31	-1.0	-54.90	282.24	-0.44	-55.34
CCN(CC(C)O)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718470	0	40	-1.0	-61.20	315.27	-0.49	-61.69
CNC(=O)C(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718471	0	37	-1.0	-59.53	319.34	-2.42	-61.95
CN(C[C@H](O)CO)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718472	0	38	-1.0	-69.26	313.44	-4.92	-74.18
C[C@H](O)CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718473	0	34	0.0	-19.67	305.63	-2.10	-21.77
C[C@H](O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718474	0	34	-1.0	-59.16	294.76	-3.46	-62.62
CC1OCCC1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718475	0	38	-1.0	-57.69	315.37	-0.29	-57.98
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC=C(C#N)CC1	REAL250004718476	0	36	-1.0	-45.54	306.46	0.81	-44.73
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC(C)(F)C1	REAL250004718477	0	37	-1.0	-64.67	302.73	1.60	-63.07
CCC(=O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718478	0	35	-1.0	-57.76	305.19	-0.07	-57.83
CC1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)CC1O	REAL250004718479	0	38	-1.0	-62.11	307.71	-1.81	-63.92
C[C@@H](O)CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718480	0	34	0.0	-19.60	305.34	-2.03	-21.63
C[C@@H](O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718481	0	34	-1.0	-61.53	294.50	-3.40	-64.93
CCN(CCCO)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718482	0	40	-1.0	-64.64	319.28	-1.12	-65.76
COC[C@@H](C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718483	0	37	-1.0	-59.16	314.85	-0.90	-60.06
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC(CO)CO	REAL250004718484	0	35	-1.0	-60.61	301.16	-5.07	-65.68
CC(C)[C@@H](CO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718485	0	40	-1.0	-59.35	330.40	-1.85	-61.20
CN(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C(N)=O	REAL250004718486	0	33	-1.0	-61.70	293.32	-3.03	-64.73
CC(C)(CO)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718487	0	40	-1.0	-59.24	329.03	-1.87	-61.11
CN(CCC1CC1)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718488	0	40	-1.0	-62.89	324.31	2.96	-59.93
CC(CO)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718489	0	34	0.0	-20.19	303.47	-1.92	-22.11
CC(CO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718490	0	34	-1.0	-60.93	292.60	-3.31	-64.24
C[C@@H](CO)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718491	0	34	0.0	-20.25	303.46	-1.92	-22.17
C[C@@H](CO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718492	0	34	-1.0	-60.94	292.60	-3.31	-64.25
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NNC1=CC=CC=C1	REAL250004718493	0	36	-1.0	-58.25	313.03	1.54	-56.71
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC[NH+]1CCC1	REAL250004718494	0	40	0.0	-79.02	329.73	0.84	-78.18
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCN1CCC1	REAL250004718494	1	39	-1.0	-61.30	325.03	-2.44	-63.74
CC(CCO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718495	0	37	-1.0	-60.26	314.98	-2.51	-62.77
CN1N=CN=C1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718496	0	33	-1.0	-65.95	294.04	2.93	-63.02
CC(C)CC(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718497	0	42	-1.0	-60.95	342.26	2.15	-58.80
CSC(C)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718498	0	37	-1.0	-59.68	324.03	1.04	-58.64
CC(=O)CC(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718499	0	38	-1.0	-70.83	326.25	0.88	-69.95
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CCOC1	REAL250004718500	0	35	-1.0	-59.73	297.10	-1.36	-61.09
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)N1CCCO1	REAL250004718501	0	32	0.0	-18.56	289.36	1.77	-16.79
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCCO1	REAL250004718502	0	32	-1.0	-59.53	273.72	0.30	-59.23
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NN1CCCC1=O	REAL250004718503	0	35	-1.0	-71.51	306.13	-0.20	-71.71
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC(CO)C1CC1	REAL250004718504	0	38	-1.0	-59.31	323.62	-1.91	-61.22
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC(=O)C1CC1	REAL250004718505	0	36	-1.0	-57.39	315.99	0.71	-56.68
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)N1CC(F)C1	REAL250004718506	0	31	0.0	-24.06	287.60	2.16	-21.90
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC(F)C1	REAL250004718507	0	31	-1.0	-55.80	272.65	-0.73	-56.53
CC(O)CC(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718508	0	40	-1.0	-65.15	335.05	-1.64	-66.79
C#CCOCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718509	0	36	-1.0	-62.35	323.54	-0.31	-62.66
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC(CO)C1	REAL250004718510	0	35	-1.0	-55.04	298.72	-3.46	-58.50
CC[C@H](CO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718511	0	37	-1.0	-59.48	313.77	-2.41	-61.89
CC(C)(C(=O)[N-]OC1CCCC1)C(=O)[N-]S(C)(=O)=O	REAL250004718512	0	37	-2.0	-129.23	319.81	1.23	-128.00
COCC(C#N)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718513	0	35	-1.0	-62.03	314.81	-1.31	-63.34
CCOCCN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718514	0	40	-1.0	-60.32	324.26	0.79	-59.53
CC(C)C1CCN1C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718515	0	40	-1.0	-62.99	317.43	2.01	-60.98
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC=CCC1	REAL250004718516	0	35	-1.0	-46.06	285.94	0.45	-45.61
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NN1C=NN=C1	REAL250004718517	0	30	-1.0	-60.22	270.73	1.38	-58.84
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC=C(F)C1	REAL250004718518	0	35	-1.0	-47.46	291.74	0.52	-46.94
CC(C(N)=O)N(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718519	0	37	-1.0	-68.75	299.38	-2.71	-71.46
CC#CCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718520	0	35	-1.0	-62.55	311.41	1.34	-61.21
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCOC(N)=O	REAL250004718521	0	35	-1.0	-61.70	312.31	-4.85	-66.55
CC(C)(C(=O)[N-]OCC(N)=O)C(=O)[N-]S(C)(=O)=O	REAL250004718522	0	31	-2.0	-135.22	291.35	-3.83	-139.05
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC(F)(F)C1	REAL250004718523	0	34	-1.0	-59.66	290.02	1.10	-58.56
CC#CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718524	0	32	0.0	-19.46	300.77	1.92	-17.54
CC#CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718525	0	32	-1.0	-58.70	289.90	0.55	-58.15
C=CCN(CCO)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718526	0	38	-1.0	-59.98	307.96	-1.17	-61.15
C[NH+](C)C1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004718527	0	40	0.0	-60.70	325.02	0.34	-60.36
CN(C)C1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004718527	1	39	-1.0	-61.48	319.61	-0.93	-62.41
COC1(C)CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004718528	0	38	-1.0	-60.99	313.56	-0.15	-61.14
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CNC(=O)C1	REAL250004718529	0	35	-1.0	-58.11	303.74	-3.10	-61.21
CC1CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)=NO1	REAL250004718530	0	35	-1.0	-70.29	304.17	0.60	-69.69
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NN1CCCCC1	REAL250004718531	0	39	-1.0	-61.49	320.95	1.00	-60.49
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC(CO)C1	REAL250004718532	0	38	-1.0	-49.32	309.99	-3.02	-52.34
CC1=CCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)CC1	REAL250004718533	0	38	-1.0	-46.74	306.54	1.10	-45.64
CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1CCC1	REAL250004718534	0	40	-1.0	-60.90	330.95	1.94	-58.96
CCN(CC1CC1)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718535	0	40	-1.0	-61.90	318.30	3.05	-58.85
CC[C@H](C#N)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718536	0	34	-1.0	-62.00	302.85	0.52	-61.48
CCC(CC#N)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718537	0	37	-1.0	-67.99	317.25	0.94	-67.05
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=CN=CN=C1	REAL250004718538	0	32	-1.0	-60.29	285.90	-0.12	-60.41
C=CCC(CO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718539	0	38	-1.0	-59.33	327.08	-1.94	-61.27
COC1CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004718540	0	38	-1.0	-64.82	322.56	-0.51	-65.33
CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C(N)=O	REAL250004718541	0	34	-1.0	-59.52	297.41	-3.91	-63.43
CN1C=NN=C1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718542	0	33	-1.0	-74.80	293.65	3.59	-71.21
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC(F)(F)C1	REAL250004718543	0	31	-1.0	-59.98	276.77	0.44	-59.54
CC(C)(C#N)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718544	0	37	-1.0	-63.01	318.97	0.92	-62.09
CC(C)(C(=O)[N-]OCC(F)F)C(=O)[N-]S(C)(=O)=O	REAL250004718545	0	30	-2.0	-129.09	287.63	-0.51	-129.60
C[C@H](NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C(N)=O	REAL250004718546	0	34	-1.0	-59.51	297.41	-3.91	-63.42
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCCC#N	REAL250004718547	0	34	-1.0	-62.57	304.65	0.38	-62.19
C#CCN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004718548	0	32	0.0	-21.45	297.04	3.07	-18.38
C#CCN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004718549	0	32	-1.0	-62.98	277.05	1.15	-61.83
CC1=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=NO1	REAL250004718550	0	30	-1.0	-52.39	284.00	-2.32	-54.71
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CC(F)=C1	REAL250004718551	0	31	-1.0	-55.33	289.77	-0.34	-55.67
CC1=CC=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004718552	0	34	-1.0	-55.05	304.76	0.26	-54.79
CCOCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718553	0	31	-1.0	-56.82	282.54	-2.38	-59.20
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CC=N1	REAL250004718554	0	30	-1.0	-54.45	280.56	-2.10	-56.55
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC2C=CC1C2	REAL250004718555	0	36	-1.0	-52.89	306.57	0.08	-52.81
CC1=CC=CC=C1CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718556	0	37	-1.0	-54.83	324.73	0.76	-54.07
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=COCCO1	REAL250004718557	0	31	-1.0	-57.46	281.52	-2.75	-60.21
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CNC(=O)C=C1	REAL250004718558	0	31	-1.0	-54.67	287.97	-3.47	-58.14
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CC=C1	REAL250004718559	0	31	-1.0	-54.67	283.36	-0.41	-55.08
CC(C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718560	0	33	-1.0	-53.11	286.19	-1.35	-54.46
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1=CC=CC=C1	REAL250004718561	0	37	-1.0	-53.44	329.37	1.08	-52.36
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCCCC1	REAL250004718562	0	37	-1.0	-52.99	309.14	-0.14	-53.13
CC(=O)NCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718563	0	34	-1.0	-63.81	308.76	-4.39	-68.20
CC(C)CCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718564	0	36	-1.0	-53.54	308.53	-0.65	-54.19
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCCO1	REAL250004718565	0	32	-1.0	-57.26	283.98	-2.14	-59.40
CSCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718566	0	28	-1.0	-55.74	271.03	-2.28	-58.02
CSCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718567	0	31	-1.0	-52.01	292.70	-1.47	-53.48
CC(C)(C)SCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718568	0	37	-1.0	-55.25	327.36	-0.29	-55.54
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=[N+]([O-])C=C1	REAL250004718569	0	31	-1.0	-60.21	290.79	-1.77	-61.98
CC1=CC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)O1	REAL250004718570	0	31	-1.0	-52.57	289.50	-1.57	-54.14
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CC(C#N)=C1	REAL250004718571	0	32	-1.0	-57.67	304.19	-0.01	-57.68
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CCCCC1	REAL250004718572	0	40	-1.0	-53.82	327.81	0.54	-53.28
CC(=O)NC(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718573	0	34	-1.0	-52.85	306.18	-4.18	-57.03
CC(NC(N)=O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718574	0	33	-1.0	-53.47	299.12	-6.96	-60.43
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NNC(=O)C=C1	REAL250004718575	0	30	-1.0	-50.60	285.23	-4.88	-55.48
CC(=O)CCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718576	0	32	-1.0	-52.93	292.67	-2.03	-54.96
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CS1	REAL250004718577	0	28	-1.0	-53.33	275.50	-1.40	-54.73
CC1=CN=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=N1	REAL250004718578	0	32	-1.0	-53.40	297.00	-3.37	-56.77
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=CSC=C1	REAL250004718579	0	31	-1.0	-54.34	297.96	-0.79	-55.13
CC1=CC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004718580	0	34	-1.0	-54.76	304.75	0.27	-54.49
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CO1	REAL250004718581	0	28	-1.0	-53.36	267.58	-2.39	-55.75
CC(=O)NCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718582	0	31	-1.0	-52.86	286.34	-5.02	-57.88
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)SC=C1	REAL250004718583	0	31	-1.0	-52.56	292.40	-0.71	-53.27
CC1=CC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)S1	REAL250004718584	0	31	-1.0	-53.09	297.30	-0.60	-53.69
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CC1=CC=CO1	REAL250004718585	0	32	-1.0	-54.61	300.52	-1.02	-55.63
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CC=C1F	REAL250004718586	0	31	-1.0	-59.20	287.91	-0.33	-59.53
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC(=O)N1	REAL250004718587	0	32	-1.0	-59.77	290.26	-4.81	-64.58
CCC1=CC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004718588	0	37	-1.0	-54.42	326.24	1.04	-53.38
CC=CC=CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718589	0	32	-1.0	-54.02	296.71	-0.66	-54.68
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=C[N+]([O-])=C1	REAL250004718590	0	31	-1.0	-68.60	290.62	-1.79	-70.39
CC1=CC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C(C)=C1	REAL250004718591	0	37	-1.0	-53.80	320.82	0.94	-52.86
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=C(C#N)C=C1	REAL250004718592	0	32	-1.0	-54.18	304.15	-0.01	-54.19
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCCC1	REAL250004718593	0	34	-1.0	-53.20	291.74	-0.82	-54.02
CC1=CC=CC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718594	0	34	-1.0	-53.71	299.45	0.27	-53.44
CC1=CC=C(C)C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004718595	0	37	-1.0	-53.38	320.83	0.94	-52.44
CC1=CC(C)=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004718596	0	37	-1.0	-54.59	326.17	0.93	-53.66
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1CCCC1	REAL250004718597	0	40	-1.0	-53.50	334.58	0.70	-52.80
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=NC=C1	REAL250004718598	0	30	-1.0	-53.12	278.54	-2.16	-55.28
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=C(F)C=C1	REAL250004718599	0	31	-1.0	-52.40	289.75	-0.34	-52.74
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CN=C1	REAL250004718600	0	30	-1.0	-53.36	278.34	-2.17	-55.53
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=CC=CS1	REAL250004718601	0	31	-1.0	-54.45	298.21	-0.61	-55.06
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCOCC1	REAL250004718602	0	35	-1.0	-54.25	300.26	-2.56	-56.81
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1C=CCC1	REAL250004718603	0	35	-1.0	-54.40	303.33	-0.18	-54.58
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=CO1	REAL250004718604	0	31	-1.0	-53.33	286.63	-1.60	-54.93
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CSC=C1	REAL250004718605	0	28	-1.0	-54.71	274.69	-1.49	-56.20
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1=CC=CN=C1	REAL250004718606	0	36	-1.0	-54.56	324.21	-0.70	-55.26
CS(=O)(=O)[N-]C(=O)CCNC(=O)CN1CCCC1=O	REAL250004718607	0	35	-1.0	-61.64	313.02	-2.05	-63.69
CC1=CC=C(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004718608	0	37	-1.0	-55.33	329.39	0.95	-54.38
CC(=O)CCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718609	0	35	-1.0	-63.37	314.05	-1.24	-64.61
CS(=O)(=O)[N-]C(=O)CCNC(=O)CN1C=NN=N1	REAL250004718610	0	29	-1.0	-68.03	276.78	-3.15	-71.18
CC1=NOC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004718611	0	30	-1.0	-49.57	284.02	-2.38	-51.95
CC1=NOC(C)=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718612	0	33	-1.0	-51.27	306.69	-1.57	-52.84
CN1C=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=N1	REAL250004718613	0	31	-1.0	-55.38	288.40	-2.66	-58.04
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCNC(N)=O	REAL250004718614	0	33	-1.0	-64.03	301.70	-7.19	-71.22
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)SN=N1	REAL250004718615	0	29	-1.0	-49.52	283.57	-3.21	-52.73
CC1=CC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N1C	REAL250004718616	0	35	-1.0	-54.11	308.92	-0.47	-54.58
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)OC=C1	REAL250004718617	0	31	-1.0	-52.94	285.47	-1.71	-54.65
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=COC=C1	REAL250004718618	0	28	-1.0	-57.08	266.75	-2.43	-59.51
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC=CCC1	REAL250004718619	0	35	-1.0	-52.48	301.41	-0.25	-52.73
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1=CC=CO1	REAL250004718620	0	34	-1.0	-53.98	310.13	-0.80	-54.78
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CN1	REAL250004718621	0	29	-1.0	-56.11	270.47	-2.61	-58.72
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC(Cl)=CN1	REAL250004718622	0	29	-1.0	-54.81	287.53	-2.08	-56.89
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(C#N)CCCC1	REAL250004718623	0	35	-1.0	-50.72	309.49	-0.76	-51.48
CC1=CC=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1C	REAL250004718624	0	37	-1.0	-54.02	316.27	0.81	-53.21
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CN=CC=N1	REAL250004718625	0	29	-1.0	-53.83	275.36	-3.99	-57.82
CC1=CC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004718626	0	37	-1.0	-55.19	321.73	0.80	-54.39
CS(=O)(=O)[N-]C(=O)CCNC(=O)CN1C=CC=N1	REAL250004718627	0	31	-1.0	-62.02	288.19	-2.29	-64.31
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CCCC1	REAL250004718628	0	37	-1.0	-53.77	311.16	-0.09	-53.86
CC1=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C(C)O1	REAL250004718629	0	34	-1.0	-53.06	306.93	-0.80	-53.86
CCOC(=O)NCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718630	0	35	-1.0	-52.74	319.33	-4.69	-57.43
CCC1=CC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)O1	REAL250004718631	0	34	-1.0	-52.20	310.98	-0.79	-52.99
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=C(Cl)O1	REAL250004718632	0	28	-1.0	-49.35	284.64	-1.78	-51.13
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC2CCC1C2	REAL250004718633	0	38	-1.0	-54.48	310.31	0.04	-54.44
CC(C)(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718634	0	33	-1.0	-53.22	286.40	-1.47	-54.69
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=CC=NC=C1	REAL250004718635	0	33	-1.0	-56.32	302.85	-1.49	-57.81
CC1=CC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=N1	REAL250004718636	0	33	-1.0	-53.54	299.95	-1.56	-55.10
CN1C=CC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718637	0	32	-1.0	-53.69	288.32	-0.97	-54.66
CCCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718638	0	33	-1.0	-53.65	290.96	-1.16	-54.81
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=NN1C	REAL250004718639	0	34	-1.0	-55.09	303.92	-2.17	-57.26
CCCCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718640	0	36	-1.0	-53.77	312.46	-0.38	-54.15
CC(C)(C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718641	0	36	-1.0	-52.23	301.16	-0.83	-53.06
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCN1C=NC=N1	REAL250004718642	0	33	-1.0	-54.31	305.13	-0.31	-54.62
CS(=O)(=O)[N-]C(=O)CCNC(=O)CNC(=O)C1CC1	REAL250004718643	0	35	-1.0	-52.68	317.45	-3.44	-56.12
CCCCSCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718644	0	37	-1.0	-55.38	335.49	0.19	-55.19
CCCCCCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718645	0	42	-1.0	-53.65	355.46	1.18	-52.47
CCCCCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718646	0	39	-1.0	-53.69	333.96	0.40	-53.29
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCN1C=CC=N1	REAL250004718647	0	34	-1.0	-53.50	310.37	-1.74	-55.24
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CNC1=O	REAL250004718648	0	31	-1.0	-65.09	285.53	-3.18	-68.27
CC(C)SCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718649	0	34	-1.0	-55.44	310.76	-0.76	-56.20
CC1=CC=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004718650	0	33	-1.0	-54.28	302.18	-1.51	-55.79
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CC=C1O	REAL250004718651	0	32	-1.0	-56.79	292.20	-1.86	-58.65
CCC(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718652	0	33	-1.0	-53.16	285.64	-1.39	-54.55
CS(=O)(=O)[N-]C(=O)CCNC(=O)CSCC#N	REAL250004718653	0	29	-1.0	-62.07	291.84	-1.64	-63.71
CNC1=CC=CC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718654	0	36	-1.0	-53.25	313.06	-1.22	-54.47
CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N1C=CC=N1	REAL250004718655	0	34	-1.0	-58.07	306.70	-1.81	-59.88
CCC1=NNC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718656	0	34	-1.0	-56.69	305.04	-2.65	-59.34
CS(=O)(=O)[N-]C(=O)CCNC(=O)CN1C=NC=N1	REAL250004718657	0	30	-1.0	-63.69	282.94	-0.86	-64.55
CC(C)OCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718658	0	37	-1.0	-52.40	323.76	-1.92	-54.32
CCC1=NNC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004718659	0	34	-1.0	-52.00	308.55	-2.61	-54.61
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1COCCO1	REAL250004718660	0	33	-1.0	-55.38	292.93	-3.33	-58.71
COC(=O)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718661	0	30	-1.0	-61.63	279.91	-1.73	-63.36
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1CCCO1	REAL250004718662	0	38	-1.0	-54.12	325.88	-1.61	-55.73
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=NN1	REAL250004718663	0	28	-1.0	-52.19	265.18	-3.92	-56.11
COCCSCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718664	0	35	-1.0	-55.02	326.17	-2.31	-57.33
CC(=O)N(C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718665	0	34	-1.0	-60.64	305.83	-2.64	-63.28
CCC(CC)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718666	0	36	-1.0	-53.61	301.73	-0.90	-54.51
CN1CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1=O	REAL250004718667	0	35	-1.0	-60.73	310.48	-2.82	-63.55
CC1=NNC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718668	0	31	-1.0	-56.78	283.56	-3.37	-60.15
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CSN=N1	REAL250004718669	0	26	-1.0	-51.52	265.34	-4.04	-55.56
CCCCC(CC)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718670	0	42	-1.0	-53.45	349.63	0.69	-52.76
COC(=O)N(C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718671	0	35	-1.0	-60.16	318.48	-2.73	-62.89
CCC(=O)NC(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718672	0	37	-1.0	-52.66	326.49	-3.37	-56.03
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CC=[N+]1[O-]	REAL250004718673	0	31	-1.0	-82.21	287.70	-0.23	-82.44
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)SC=N1	REAL250004718674	0	30	-1.0	-52.44	287.52	-2.63	-55.07
CCOCCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718675	0	37	-1.0	-56.38	324.99	-1.90	-58.28
CS(=O)(=O)[N-]C(=O)CCNC(=O)COCC1CC1	REAL250004718676	0	35	-1.0	-57.28	314.21	-0.80	-58.08
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CCCO1	REAL250004718677	0	35	-1.0	-58.30	304.06	-1.68	-59.98
CC1=CNC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718678	0	32	-1.0	-59.68	289.32	-1.86	-61.54
CSC(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718679	0	31	-1.0	-55.42	289.58	-1.71	-57.13
CCOC(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718680	0	34	-1.0	-56.51	302.33	-1.68	-58.19
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CNN=C1	REAL250004718681	0	28	-1.0	-54.60	265.46	-3.97	-58.57
CCOC(=O)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718682	0	33	-1.0	-61.61	301.77	-0.82	-62.43
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1=CC=NC=C1	REAL250004718683	0	36	-1.0	-54.22	324.25	-0.68	-54.90
CC(C)(C#N)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718684	0	31	-1.0	-57.74	285.80	-1.90	-59.64
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC(=O)N[N-]1	REAL250004718685	0	28	-2.0	-94.45	273.80	-6.02	-100.47
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC(=O)NC1	REAL250004718686	0	35	-1.0	-55.45	306.31	-4.15	-59.60
COCCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718687	0	34	-1.0	-56.46	303.14	-2.87	-59.33
CC(F)(F)CCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718688	0	33	-1.0	-51.68	302.08	-1.03	-52.71
CS(=O)(=O)[N-]C(=O)CCNC(=O)COC1CCCC1	REAL250004718689	0	38	-1.0	-56.97	327.48	-0.33	-57.30
CC1=NC=NC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718690	0	32	-1.0	-50.87	289.80	-1.73	-52.60
C=CCSCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718691	0	32	-1.0	-55.76	305.30	-0.82	-56.58
CCOC1CC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718692	0	35	-1.0	-52.01	314.05	-2.04	-54.05
CC1=NC=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004718693	0	32	-1.0	-51.21	297.45	-2.37	-53.58
CCSCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718694	0	34	-1.0	-52.01	314.16	-0.58	-52.59
COC(=O)NCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718695	0	32	-1.0	-52.95	297.47	-5.61	-58.56
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NSN=C1	REAL250004718696	0	26	-1.0	-49.62	264.31	-4.44	-54.06
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CN=NS1	REAL250004718697	0	26	-1.0	-50.28	265.64	-3.80	-54.08
CC1=CC=C(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C=N1	REAL250004718698	0	36	-1.0	-57.51	324.42	-0.90	-58.41
CCCSCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718699	0	34	-1.0	-55.44	313.99	-0.59	-56.03
CC(=CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004718700	0	35	-1.0	-52.77	305.55	0.05	-52.72
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NOC=C1	REAL250004718701	0	27	-1.0	-53.74	262.06	-3.15	-56.89
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CN=CS1	REAL250004718702	0	27	-1.0	-53.45	270.51	-3.25	-56.70
CC1=NNC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004718703	0	31	-1.0	-52.01	287.12	-3.35	-55.36
CC1=CN(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)N=C1	REAL250004718704	0	34	-1.0	-62.13	310.05	-1.63	-63.76
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=C1CCCC1	REAL250004718705	0	35	-1.0	-54.10	303.39	-0.10	-54.20
COC(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718706	0	31	-1.0	-56.26	280.47	-2.64	-58.90
CC1=NN(C)C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004718707	0	34	-1.0	-52.01	305.59	-2.08	-54.09
CCC=C(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718708	0	34	-1.0	-53.89	296.66	-0.65	-54.54
CC(C)COC(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718709	0	40	-1.0	-56.67	343.93	-0.20	-56.87
CCCC(C)=CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718710	0	37	-1.0	-52.68	320.62	0.15	-52.53
CC1=NC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)S1	REAL250004718711	0	30	-1.0	-53.08	292.46	-2.54	-55.62
CCOC(CC)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718712	0	37	-1.0	-55.05	322.80	-0.81	-55.86
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCOC1	REAL250004718713	0	32	-1.0	-54.62	281.99	-3.39	-58.01
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=C1CCCCC1	REAL250004718714	0	38	-1.0	-53.13	318.62	0.42	-52.71
CS(=O)(=O)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718715	0	30	-1.0	-70.58	289.49	-5.71	-76.29
CC(OCC1CC1)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718716	0	38	-1.0	-57.11	334.00	-0.11	-57.22
COC(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718717	0	31	-1.0	-56.26	280.47	-2.64	-58.90
CC(C)OCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718718	0	34	-1.0	-56.77	302.81	-1.65	-58.42
CC(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004718719	0	37	-1.0	-52.85	315.87	0.11	-52.74
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N=CO1	REAL250004718720	0	30	-1.0	-52.92	280.36	-4.98	-57.90
C=CCCOCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718721	0	35	-1.0	-56.64	316.85	-1.02	-57.66
CC[NH+](CC)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718722	0	39	0.0	-66.15	315.00	-0.91	-67.06
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=NC(F)=C1	REAL250004718723	0	30	-1.0	-54.14	284.97	-2.22	-56.36
CN1N=CC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718724	0	31	-1.0	-51.98	283.65	-2.66	-54.64
COCCOCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718725	0	38	-1.0	-54.08	337.12	-3.40	-57.48
CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N1C=CN=C1	REAL250004718726	0	34	-1.0	-58.23	306.07	-0.57	-58.80
CC(C)[N@H+](C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718727	0	39	0.0	-65.31	317.97	-0.80	-66.11
CC(C)[N@@H+](C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718727	1	39	0.0	-65.32	317.97	-0.79	-66.11
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC(F)(F)F	REAL250004718728	0	27	-1.0	-55.70	265.38	-2.29	-57.99
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CNC(=O)C1	REAL250004718729	0	32	-1.0	-57.26	288.51	-5.13	-62.39
CCCOCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718730	0	34	-1.0	-56.81	304.04	-1.58	-58.39
CCCCOC(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718731	0	40	-1.0	-56.58	345.32	-0.11	-56.69
CC(C)CCOCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718732	0	40	-1.0	-56.58	343.11	-0.29	-56.87
COCCCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718733	0	37	-1.0	-54.08	324.64	-2.09	-56.17
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCCC(N)=O	REAL250004718734	0	34	-1.0	-65.72	307.14	-5.09	-70.81
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CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCOCC1	REAL250004718744	0	38	-1.0	-53.66	313.02	-2.13	-55.79
CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCCC1	REAL250004718745	0	37	-1.0	-53.58	309.30	-0.30	-53.88
CC(=O)NC(C)(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718746	0	37	-1.0	-53.13	318.52	-3.51	-56.64
CCCC(C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718747	0	39	-1.0	-53.31	325.92	0.07	-53.24
CC1=CC=CC(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004718748	0	37	-1.0	-55.16	329.39	0.94	-54.22
CCOCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718749	0	34	-1.0	-52.41	303.49	-2.67	-55.08
CC(C)CC(C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718750	0	42	-1.0	-53.32	343.07	0.57	-52.75
CNC(=O)C1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004718751	0	35	-1.0	-51.06	319.23	-3.96	-55.02
COCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718752	0	31	-1.0	-52.33	281.64	-3.63	-55.96
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCCOC1	REAL250004718753	0	35	-1.0	-52.10	300.18	-2.54	-54.64
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(C(N)=O)CC1	REAL250004718754	0	32	-1.0	-51.47	297.72	-5.45	-56.92
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CSC=N1	REAL250004718755	0	27	-1.0	-54.47	270.60	-3.40	-57.87
CCNC(=O)CCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718756	0	37	-1.0	-53.83	329.07	-3.55	-57.38
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CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=COCC1	REAL250004718758	0	30	-1.0	-53.68	274.66	-2.86	-56.54
CCC(=O)NCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718759	0	34	-1.0	-52.65	306.93	-4.21	-56.86
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CNC=C1	REAL250004718760	0	29	-1.0	-60.50	270.60	-2.54	-63.04
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CCCC(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718764	0	36	-1.0	-53.49	307.14	-0.63	-54.12
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CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CN=CN1	REAL250004718768	0	28	-1.0	-56.17	265.29	-2.87	-59.04
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CC1=NC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N1	REAL250004718780	0	31	-1.0	-55.03	287.28	-3.02	-58.05
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C[N@H+]1CCCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718802	1	37	0.0	-66.80	303.58	-1.43	-68.23
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CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1(O)CCCC1	REAL250004718810	0	38	-1.0	-52.29	317.27	-2.36	-54.65
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC=CC1	REAL250004718811	0	32	-1.0	-52.86	283.50	-0.94	-53.80
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC2=CC=CC=C21	REAL250004718812	0	35	-1.0	-53.63	313.03	0.82	-52.81
CCC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N=CO1	REAL250004718813	0	33	-1.0	-52.95	301.84	-4.20	-57.15
CSCCCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718814	0	37	-1.0	-53.76	335.70	0.08	-53.68
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CCOC1	REAL250004718815	0	35	-1.0	-55.55	302.92	-2.61	-58.16
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=NNC=C1	REAL250004718816	0	31	-1.0	-60.97	287.04	-3.28	-64.25
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CCCCO1	REAL250004718817	0	33	-1.0	-52.22	292.36	-2.00	-54.22
CC1CCC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004718818	0	40	-1.0	-54.01	323.46	0.32	-53.69
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CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=NC=C1F	REAL250004718820	0	30	-1.0	-56.30	283.18	-2.07	-58.37
CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1=CC=CO1	REAL250004718821	0	34	-1.0	-57.22	307.82	-0.57	-57.79
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CCC1	REAL250004718822	0	34	-1.0	-53.94	295.88	-0.65	-54.59
CCC(C)(C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718823	0	39	-1.0	-52.37	315.38	-0.34	-52.71
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCCS1	REAL250004718824	0	32	-1.0	-54.10	292.39	-1.08	-55.18
CN1CCOC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004718825	0	37	-1.0	-55.29	318.09	-3.95	-59.24
C[N@@H+]1CCOC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004718825	1	38	0.0	-70.13	313.81	-1.68	-71.81
C[N@H+]1CCOC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004718825	1	38	0.0	-81.42	320.94	-1.53	-82.95
CC1=NC(C)=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)O1	REAL250004718826	0	33	-1.0	-51.57	302.32	-4.34	-55.91
CN(C)C(=O)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718827	0	34	-1.0	-66.59	302.47	-1.70	-68.29
CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C(F)(F)F	REAL250004718828	0	30	-1.0	-54.26	283.34	-1.67	-55.93
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CC(=O)N1	REAL250004718829	0	31	-1.0	-58.08	287.99	-3.52	-61.60
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1CCC1	REAL250004718830	0	37	-1.0	-53.65	317.69	0.14	-53.51
CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CCCC1	REAL250004718831	0	40	-1.0	-53.48	328.39	0.49	-52.99
CCC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004718832	0	34	-1.0	-53.85	301.03	-0.74	-54.59
CC1=CSC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718833	0	31	-1.0	-53.64	291.58	-0.80	-54.44
CC1=CC(C)=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)O1	REAL250004718834	0	34	-1.0	-52.62	307.39	-0.89	-53.51
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCN1C=CC=C1	REAL250004718835	0	35	-1.0	-52.16	315.17	0.14	-52.02
C=CCOCCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718836	0	38	-1.0	-56.64	337.90	-1.33	-57.97
CC1=CN=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004718837	0	33	-1.0	-53.35	299.79	-1.53	-54.88
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC(F)(F)F	REAL250004718838	0	30	-1.0	-51.28	287.60	-1.56	-52.84
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)OC=N1	REAL250004718839	0	30	-1.0	-52.15	280.34	-5.09	-57.24
C[N@@H+]1CCCC[C@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718840	0	40	0.0	-64.01	325.52	-0.40	-64.41
C[N@H+]1CCCC[C@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718840	1	40	0.0	-66.00	316.20	-0.57	-66.57
CN1CCCC[C@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718840	1	39	-1.0	-53.36	322.54	-2.60	-55.96
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1C2CCCC21	REAL250004718841	0	35	-1.0	-53.41	303.71	-0.02	-53.43
CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004718842	0	34	-1.0	-52.97	297.47	-0.55	-53.52
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC(C#N)=CN1	REAL250004718843	0	30	-1.0	-58.43	291.56	-2.14	-60.57
CS(=O)(=O)[N-]C(=O)CCNC(=O)C#CC1=CC=CC=C1	REAL250004718844	0	33	-1.0	-53.45	315.13	0.95	-52.50
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1=COC=C1	REAL250004718845	0	34	-1.0	-54.53	310.11	-0.96	-55.49
CC(C)CC(C)(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718846	0	42	-1.0	-53.32	334.59	0.38	-52.94
CC1=CC=CN=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718847	0	33	-1.0	-53.81	296.63	-1.44	-55.25
CC(C)=C(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718848	0	34	-1.0	-53.29	292.27	-0.68	-53.97
CCC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCC1	REAL250004718849	0	37	-1.0	-54.17	313.61	-0.26	-54.43
CC1(C)C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1(C)C	REAL250004718850	0	40	-1.0	-52.59	327.90	0.27	-52.32
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1=NN=CN1	REAL250004718851	0	33	-1.0	-58.08	303.37	-1.51	-59.59
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1=NNC=N1	REAL250004718851	1	33	-1.0	-58.48	303.99	-1.90	-60.38
CSC=CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718852	0	29	-1.0	-52.82	283.59	-1.80	-54.62
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1CCOC1	REAL250004718853	0	38	-1.0	-54.44	324.66	-1.89	-56.33
CS(=O)(=O)[N-]C(=O)CCNC(=O)C(F)(F)C(F)F	REAL250004718854	0	27	-1.0	-47.87	271.37	-2.23	-50.10
CS(=O)(=O)[N-]C(=O)CCNC(=O)CN1C=CN=N1	REAL250004718855	0	30	-1.0	-66.29	282.04	-3.59	-69.88
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=C(C=O)N1	REAL250004718856	0	31	-1.0	-56.17	294.80	-2.99	-59.16
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=CN1	REAL250004718857	0	32	-1.0	-56.24	288.81	-1.96	-58.20
CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCC1	REAL250004718858	0	34	-1.0	-53.66	292.36	-0.88	-54.54
C=CCCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718859	0	34	-1.0	-54.17	303.77	-0.60	-54.77
CS(=O)(=O)[N-]C(=O)CCNC(=O)COC1CCOC1	REAL250004718860	0	36	-1.0	-60.45	317.99	-2.93	-63.38
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC12CCCC2	REAL250004718861	0	38	-1.0	-53.58	320.98	0.58	-53.00
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC(F)(F)C1	REAL250004718862	0	31	-1.0	-52.01	287.93	-1.26	-53.27
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC(=O)NC=C1	REAL250004718863	0	31	-1.0	-63.74	288.33	-3.49	-67.23
CCCC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004718864	0	37	-1.0	-53.85	321.64	0.05	-53.80
CCC(CC)(CC)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718865	0	42	-1.0	-54.38	332.49	-0.02	-54.40
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CCCC1	REAL250004718866	0	32	-1.0	-53.57	284.57	-0.83	-54.40
CC1=CC(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)=NN1	REAL250004718867	0	34	-1.0	-61.02	308.97	-2.72	-63.74
CC1=NNC(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004718867	1	34	-1.0	-58.32	309.81	-2.82	-61.14
CN1C=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004718868	0	32	-1.0	-57.09	293.39	-0.80	-57.89
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=C1CCC1	REAL250004718869	0	32	-1.0	-54.22	287.12	-0.71	-54.93
COCC(C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718870	0	37	-1.0	-55.70	319.13	-2.24	-57.94
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CCCCO1	REAL250004718871	0	38	-1.0	-56.66	322.08	-0.79	-57.45
CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCCO1	REAL250004718872	0	35	-1.0	-52.32	302.05	-2.50	-54.82
CCC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)COC1	REAL250004718873	0	35	-1.0	-52.82	300.86	-2.70	-55.52
C[NH+](C)C1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCC1	REAL250004718874	0	40	0.0	-72.05	314.40	-0.44	-72.49
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=CC=CN=C1	REAL250004718875	0	33	-1.0	-56.91	302.81	-1.51	-58.42
CC1=CC=CC(C)=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718876	0	37	-1.0	-53.99	326.09	0.53	-53.46
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCNC(=O)C1	REAL250004718877	0	35	-1.0	-55.52	306.46	-4.14	-59.66
COC(=O)C(C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718878	0	36	-1.0	-51.98	319.90	-1.34	-53.32
CS(=O)(=O)[N-]C(=O)CCNC(=O)C(F)=C1CCCC1	REAL250004718879	0	35	-1.0	-49.58	308.73	-0.03	-49.61
CCC1=CC=CC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718880	0	37	-1.0	-53.43	318.03	1.00	-52.43
CCC1(C)CC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718881	0	37	-1.0	-53.26	312.15	-0.12	-53.38
CCCC(C)(O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718882	0	37	-1.0	-51.08	316.77	-3.81	-54.89
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC12CCC2	REAL250004718883	0	35	-1.0	-53.70	305.80	0.00	-53.70
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CN=CC(F)=C1	REAL250004718884	0	30	-1.0	-51.81	284.76	-2.11	-53.92
CCCC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCC1	REAL250004718885	0	40	-1.0	-54.28	335.09	0.52	-53.76
CCC(=CC(=O)NCCC(=O)[N-]S(C)(=O)=O)CC	REAL250004718886	0	37	-1.0	-52.37	317.72	0.09	-52.28
CC(C)[C@@H](C(=O)NCCC(=O)[N-]S(C)(=O)=O)[NH+](C)C	REAL250004718887	0	42	0.0	-65.15	331.35	-0.28	-65.43
CC1CC(C#N)(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004718888	0	35	-1.0	-50.52	314.55	-0.63	-51.15
CC1CCC(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004718889	0	40	-1.0	-53.83	332.24	0.51	-53.32
CCC(CC)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718890	0	39	-1.0	-53.64	318.58	-0.20	-53.84
CC=C(C=CC(=O)NCCC(=O)[N-]S(C)(=O)=O)CC	REAL250004718891	0	38	-1.0	-53.85	331.92	0.50	-53.35
CC1CCC(=CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004718892	0	38	-1.0	-53.61	323.26	0.53	-53.08
CC(C)C1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004718893	0	37	-1.0	-53.81	315.65	0.43	-53.38
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCSC1	REAL250004718894	0	32	-1.0	-51.41	291.76	-1.11	-52.52
CC1CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004718895	0	34	-1.0	-53.83	295.11	-0.80	-54.63
CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1CCCC1	REAL250004718896	0	38	-1.0	-54.07	318.69	0.61	-53.46
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(O)CCCCC1	REAL250004718897	0	38	-1.0	-53.12	316.24	-3.06	-56.18
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(O)CCCC1	REAL250004718898	0	35	-1.0	-53.34	299.25	-3.85	-57.19
COCC(C)(O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718899	0	35	-1.0	-50.37	310.94	-5.70	-56.07
CN1C=NC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004718900	0	31	-1.0	-57.49	288.92	-1.18	-58.67
COC(=O)CC(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718901	0	36	-1.0	-51.89	318.77	-1.38	-53.27
CC1=C(C)OC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004718902	0	34	-1.0	-53.06	310.60	-0.90	-53.96
C=CCC(CC=C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718903	0	38	-1.0	-52.48	329.48	0.70	-51.78
CC1=CC(C)=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N1	REAL250004718904	0	35	-1.0	-54.74	310.36	-1.36	-56.10
CCC1CCC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)O1	REAL250004718905	0	38	-1.0	-57.82	326.25	-0.53	-58.35
CCC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCCC1	REAL250004718906	0	40	-1.0	-54.15	325.76	0.25	-53.90
CS(=O)(=O)[N-]C(=O)CCNC(=O)C(C1CC1)C1CC1	REAL250004718907	0	38	-1.0	-53.76	323.22	0.91	-52.85
CSCCC(O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718908	0	35	-1.0	-54.06	323.99	-2.78	-56.84
CC(C)(C)C(O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718909	0	37	-1.0	-51.90	309.19	-3.70	-55.60
CC1(C)C[C@@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718910	0	34	-1.0	-52.87	295.08	-0.71	-53.58
CNC(=O)NCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718911	0	33	-1.0	-53.98	301.49	-6.37	-60.35
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCO1	REAL250004718912	0	29	-1.0	-56.34	265.49	-3.15	-59.49
CC1=CC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N=C1	REAL250004718913	0	33	-1.0	-54.17	302.02	-1.47	-55.64
CC1=CC=C(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)O1	REAL250004718914	0	34	-1.0	-57.78	310.64	-0.76	-58.54
CCCC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C(C)C	REAL250004718915	0	42	-1.0	-53.39	339.59	0.77	-52.62
CCC(C)C(O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718916	0	37	-1.0	-52.57	313.54	-2.63	-55.20
CS(=O)(=O)[N-]C(=O)CCNC(=O)C(CO)NC(N)=O	REAL250004718917	0	34	-1.0	-56.10	310.03	-10.26	-66.36
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC(=O)C1	REAL250004718918	0	30	-1.0	-53.59	277.42	-2.35	-55.94
CN1CCOCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718919	0	37	-1.0	-52.85	314.58	-5.03	-57.88
CC(C)(F)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718920	0	30	-1.0	-50.46	274.78	-2.05	-52.51
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CN=CO1	REAL250004718921	0	27	-1.0	-52.87	262.37	-5.70	-58.57
CCCC(CCC)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718922	0	42	-1.0	-53.69	345.08	0.58	-53.11
CC1=NN=CC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718923	0	32	-1.0	-53.47	289.95	-2.60	-56.07
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCCO1	REAL250004718924	0	36	-1.0	-54.19	312.98	-1.59	-55.78
COCC(C)(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718925	0	37	-1.0	-51.77	318.00	-2.27	-54.04
CS(=O)(=O)[N-]C(=O)CCNC(=O)C[NH+]1CCCC1	REAL250004718926	0	37	0.0	-66.83	307.50	-0.96	-67.79
CS(=O)(=O)[N-]C(=O)CCNC(=O)CN1CCCC1	REAL250004718926	1	36	-1.0	-55.07	307.04	-3.26	-58.33
CS(=O)(=O)[N-]C(=O)CCNC(=O)CN1CCOCC1	REAL250004718927	0	37	-1.0	-54.42	314.45	-4.73	-59.15
CSC(C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718928	0	34	-1.0	-55.51	308.52	-0.91	-56.42
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(NC(N)=O)CC1	REAL250004718929	0	34	-1.0	-64.24	310.67	-6.55	-70.79
CCC1=CC=CN=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718930	0	36	-1.0	-53.75	314.58	-0.73	-54.48
COCCC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004718931	0	38	-1.0	-53.69	333.81	-1.67	-55.36
CCC(SC)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718932	0	34	-1.0	-52.46	310.40	-0.98	-53.44
CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N1C=CC=C1	REAL250004718933	0	35	-1.0	-55.75	311.27	0.03	-55.72
CC[N@H+](CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004718934	0	40	0.0	-65.13	329.91	-0.01	-65.14
CC[N@@H+](CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004718934	1	40	0.0	-66.72	324.95	-0.08	-66.80
CCN(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004718934	1	39	-1.0	-54.11	326.53	-2.23	-56.34
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NN=CN1	REAL250004718935	0	27	-1.0	-53.20	261.19	-2.98	-56.18
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NC=NN1	REAL250004718935	1	27	-1.0	-48.98	260.99	-3.27	-52.25
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NNC=N1	REAL250004718935	1	27	-1.0	-59.60	260.97	-3.28	-62.88
C=CC(=O)NCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718936	0	35	-1.0	-63.48	320.91	-3.86	-67.34
CC1(OCC(=O)NCCC(=O)[N-]S(C)(=O)=O)CCC1	REAL250004718937	0	38	-1.0	-56.91	325.15	-0.59	-57.50
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCCCO1	REAL250004718938	0	35	-1.0	-56.38	301.91	-1.32	-57.70
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCC1	REAL250004718939	0	35	-1.0	-53.34	302.61	-0.11	-53.45
CC1=NNC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1=O	REAL250004718940	0	32	-1.0	-53.14	298.72	-4.96	-58.10
CCC(C)OCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718941	0	37	-1.0	-56.76	323.58	-0.85	-57.61
CC(C)C(O)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718942	0	37	-1.0	-57.06	314.57	-2.82	-59.88
CCC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)[NH+](C)C	REAL250004718943	0	39	0.0	-64.12	314.20	-0.99	-65.11
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1COC(=O)C1	REAL250004718944	0	34	-1.0	-56.54	305.00	-1.58	-58.12
CC1=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=NC=N1	REAL250004718945	0	32	-1.0	-51.09	297.30	-1.71	-52.80
CCCC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)[NH+](C)C	REAL250004718946	0	42	0.0	-65.05	335.46	-0.21	-65.26
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=CC=CO1	REAL250004718947	0	31	-1.0	-57.00	288.73	-1.59	-58.59
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC2=C(C=CO2)N1	REAL250004718948	0	32	-1.0	-55.44	297.55	-2.40	-57.84
CCCC(O)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718949	0	37	-1.0	-57.57	321.64	-2.78	-60.35
CC1(C)CC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718950	0	34	-1.0	-52.85	295.09	-0.71	-53.56
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=C(C#N)N1	REAL250004718951	0	30	-1.0	-51.95	291.76	-2.31	-54.26
CCOC=C(C#N)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004718952	0	33	-1.0	-52.48	313.61	-2.01	-54.49
CS(=O)(=O)[N-]C(=O)CCNC(=O)C12CCC(CC1)C2	REAL250004718953	0	38	-1.0	-53.38	316.57	0.10	-53.28
CCC1=NC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=CO1	REAL250004718954	0	33	-1.0	-52.39	305.84	-4.30	-56.69
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CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1OCCO1	REAL250004719030	0	33	-1.0	-55.70	295.09	-3.25	-58.95
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CC(=O)N1CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719036	0	35	-1.0	-58.91	315.35	-2.96	-61.87
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CC1CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CO1	REAL250004719044	0	35	-1.0	-52.22	303.33	-2.60	-54.82
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CC(C)(O)CCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719060	0	37	-1.0	-54.63	317.84	-3.94	-58.57
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CCN1C=CN=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719094	0	34	-1.0	-53.37	306.16	-1.05	-54.42
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)NC=C1	REAL250004719095	0	32	-1.0	-55.46	288.44	-1.92	-57.38
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CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CN=C1F	REAL250004719098	0	30	-1.0	-60.68	282.91	-2.21	-62.89
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CN=CC(O)=C1	REAL250004719099	0	31	-1.0	-54.06	289.38	-5.04	-59.10
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COC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004719119	0	35	-1.0	-54.57	310.78	-0.92	-55.49
CC(C)(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C(F)F	REAL250004719120	0	33	-1.0	-52.40	296.03	-1.29	-53.69
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COC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCCC1	REAL250004719122	0	38	-1.0	-56.00	313.00	-0.85	-56.85
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CCC(C)C(OC)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719124	0	40	-1.0	-54.86	337.81	-0.55	-55.41
CS(=O)(=O)[N-]C(=O)CCNC(=O)C[C@H]1CCOC1	REAL250004719126	0	35	-1.0	-55.54	302.17	-2.66	-58.20
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=C(Cl)OC=C1	REAL250004719127	0	28	-1.0	-55.03	281.69	-1.83	-56.86
CSC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719128	0	32	-1.0	-50.54	301.75	-0.88	-51.42
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC([O-])=CS1	REAL250004719129	0	28	-2.0	-102.41	283.03	-3.54	-105.95
CC(C)[C@H](O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719130	0	34	-1.0	-52.84	295.05	-3.32	-56.16
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CC1=NOC(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004719132	0	33	-1.0	-59.11	304.91	-1.54	-60.65
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CCC1OCCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719134	0	38	-1.0	-55.20	319.50	-1.83	-57.03
COC(=O)COCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719135	0	34	-1.0	-66.15	317.05	-1.89	-68.04
CC(C)[C@@H](O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719136	0	34	-1.0	-52.38	293.99	-2.96	-55.34
CC(O)(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004719137	0	35	-1.0	-51.36	303.74	-3.97	-55.33
CC1(C)CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719138	0	37	-1.0	-53.28	314.99	-0.33	-53.61
CC1=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=CS1	REAL250004719139	0	31	-1.0	-54.71	296.55	-0.68	-55.39
CC1=COC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1C	REAL250004719140	0	34	-1.0	-52.97	306.82	-1.04	-54.01
CCC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=CN1	REAL250004719141	0	35	-1.0	-56.34	310.14	-1.23	-57.57
CCC(C)(C#N)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719142	0	34	-1.0	-51.36	302.56	-1.42	-52.78
CS(=O)(=O)[N-]C(=O)CCNC(=O)COC(F)F	REAL250004719143	0	28	-1.0	-55.08	272.28	-2.99	-58.07
CC1=NC=CC=C1CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719144	0	36	-1.0	-57.35	320.18	-0.99	-58.34
COCC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCC1	REAL250004719145	0	38	-1.0	-54.03	321.97	-1.20	-55.23
CN1N=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004719146	0	30	-1.0	-52.22	283.93	-4.26	-56.48
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1COC(=O)N1	REAL250004719147	0	30	-1.0	-61.05	280.35	-6.12	-67.17
CC1=COC(C)=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719148	0	34	-1.0	-53.87	312.18	-0.99	-54.86
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CC1=NC=CN1CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719150	0	34	-1.0	-59.80	309.56	-0.85	-60.65
CC1=[NH+]C=CN1CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719150	1	35	0.0	-65.45	311.95	-0.40	-65.85
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C[NH+](C)C1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719152	0	37	0.0	-71.98	305.98	-0.29	-72.27
CN(C)C1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719152	1	36	-1.0	-52.41	308.25	-3.69	-56.10
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NC=CN1	REAL250004719153	0	28	-1.0	-53.49	266.41	-3.67	-57.16
CN1[N-]C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=CC1=O	REAL250004719154	0	31	-2.0	-97.37	296.62	-4.30	-101.67
CC(C)C#CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719155	0	32	-1.0	-52.86	297.36	-0.68	-53.54
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCCN1C=O	REAL250004719156	0	35	-1.0	-59.77	311.10	-2.52	-62.29
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CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1=CNN=N1	REAL250004719157	1	33	-1.0	-57.34	303.26	-3.78	-61.12
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CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC=CCC1	REAL250004719160	0	38	-1.0	-54.04	316.86	0.13	-53.91
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=CS1	REAL250004719161	0	31	-1.0	-53.11	291.57	-0.71	-53.82
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1(O)CCC1	REAL250004719162	0	35	-1.0	-53.07	302.67	-2.55	-55.62
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CCC2CC21	REAL250004719163	0	38	-1.0	-53.11	319.56	0.60	-52.51
CC[C@@H]1C[C@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719164	0	34	-1.0	-53.71	301.27	-0.50	-54.21
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC1(F)F	REAL250004719165	0	28	-1.0	-53.83	271.48	-1.77	-55.60
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CS(=O)(=O)[N-]C(=O)CCNC(=O)CSC(F)F	REAL250004719168	0	28	-1.0	-53.77	284.18	-1.87	-55.64
CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1CCC1	REAL250004719169	0	35	-1.0	-54.43	304.84	0.05	-54.38
CCC(=O)C1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719170	0	36	-1.0	-50.52	324.99	-0.76	-51.28
CC(C)C[C@@H]1C[C@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719171	0	40	-1.0	-53.73	340.19	0.80	-52.93
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CC(C)CCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719173	0	39	-1.0	-53.74	330.03	0.13	-53.61
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COCC#CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719175	0	30	-1.0	-54.39	288.74	-3.03	-57.42
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NSC=C1	REAL250004719176	0	27	-1.0	-53.13	269.84	-2.93	-56.06
CCC1CCCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719177	0	40	-1.0	-53.98	327.22	0.41	-53.57
C#CCOC(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719178	0	33	-1.0	-59.26	307.31	-1.09	-60.35
CCC(C)=CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719179	0	34	-1.0	-52.66	299.12	-0.64	-53.30
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CC1CCOC1	REAL250004719180	0	36	-1.0	-56.60	317.67	-2.03	-58.63
CC1CCCC1(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719181	0	40	-1.0	-54.09	322.59	0.77	-53.32
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=C(C#N)N1	REAL250004719182	0	33	-1.0	-53.62	309.51	-1.69	-55.31
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CC1=CNN=C1	REAL250004719183	0	32	-1.0	-57.34	298.64	-2.68	-60.02
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC(=O)NN=C1	REAL250004719184	0	30	-1.0	-54.79	283.29	-4.87	-59.66
CC1=NOC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719185	0	32	-1.0	-61.25	293.33	-2.05	-63.30
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@@H]1CNC(=O)O1	REAL250004719186	0	30	-1.0	-64.33	280.41	-5.65	-69.98
CC1=NN=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)S1	REAL250004719187	0	29	-1.0	-51.59	288.50	-3.65	-55.24
C=CC(C)(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719188	0	34	-1.0	-53.23	295.16	-1.07	-54.30
CS(=O)(=O)[N-]C(=O)CCNC(=O)CSC1CC1	REAL250004719189	0	32	-1.0	-55.32	303.08	-0.57	-55.89
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@H]1C[C@@H]1C1CC1	REAL250004719190	0	35	-1.0	-53.89	312.16	0.31	-53.58
CC1=NN(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004719191	0	34	-1.0	-62.82	310.11	-1.72	-64.54
CNC(=O)NCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719192	0	36	-1.0	-64.38	323.63	-5.74	-70.12
CCN1N=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004719193	0	33	-1.0	-52.01	305.74	-3.43	-55.44
CCC1CC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719194	0	34	-1.0	-53.71	301.27	-0.50	-54.21
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=NC=CN1	REAL250004719195	0	31	-1.0	-62.81	286.58	-2.99	-65.80
C=CC(O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719196	0	29	-1.0	-53.16	269.32	-4.11	-57.27
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1=NOC=C1	REAL250004719197	0	33	-1.0	-55.27	304.34	-1.63	-56.90
CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C(C)(F)F	REAL250004719198	0	33	-1.0	-59.42	295.07	-1.25	-60.67
CC(O)(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CCC1	REAL250004719199	0	38	-1.0	-51.10	321.03	-2.97	-54.07
CCN1N=NC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719200	0	33	-1.0	-50.68	300.15	-3.19	-53.87
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCCC#N	REAL250004719201	0	31	-1.0	-61.99	290.32	-1.42	-63.41
CC1=NC(C)=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N1	REAL250004719202	0	34	-1.0	-54.64	305.26	-2.41	-57.05
CC(F)(F)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719203	0	27	-1.0	-48.02	259.82	-2.51	-50.53
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC(C=O)=CN1	REAL250004719204	0	31	-1.0	-65.59	294.66	-2.84	-68.43
C=CCC(C)(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719205	0	37	-1.0	-53.17	315.56	-0.38	-53.55
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1(C#N)CC1	REAL250004719206	0	32	-1.0	-65.42	295.96	-1.09	-66.51
CC1=CSC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004719207	0	31	-1.0	-53.01	297.13	-0.73	-53.74
CCCC(OC)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719208	0	37	-1.0	-54.74	323.15	-1.02	-55.76
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=C(F)C=CS1	REAL250004719209	0	28	-1.0	-57.78	280.59	-1.33	-59.11
COCC(C)C(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719210	0	40	-1.0	-54.40	334.43	-1.74	-56.14
CCC[C@@H]1C[C@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719211	0	37	-1.0	-53.69	322.77	0.28	-53.41
COC(C)(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004719212	0	38	-1.0	-53.68	318.59	-0.57	-54.25
CC1=NC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C(C)O1	REAL250004719213	0	33	-1.0	-52.40	302.35	-4.24	-56.64
CCC(O)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719214	0	34	-1.0	-57.57	300.14	-3.56	-61.13
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCCC1CC1	REAL250004719215	0	37	-1.0	-54.03	322.58	0.41	-53.62
CC(C)(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004719216	0	40	-1.0	-52.10	324.86	0.43	-51.67
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(C#N)CC1	REAL250004719217	0	29	-1.0	-51.01	277.75	-1.69	-52.70
CN1N=NC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004719218	0	29	-1.0	-53.62	278.82	-4.70	-58.32
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NOC(CO)=C1	REAL250004719219	0	31	-1.0	-54.35	295.41	-5.66	-60.01
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(F)CCCCC1	REAL250004719220	0	37	-1.0	-50.28	314.82	-0.21	-50.49
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CC(C#N)=N1	REAL250004719221	0	31	-1.0	-54.40	301.53	-1.82	-56.22
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCCSC1	REAL250004719222	0	35	-1.0	-51.45	308.92	-0.41	-51.86
CC1CC1CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719223	0	34	-1.0	-54.06	300.28	-0.49	-54.55
CN1C=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N=N1	REAL250004719224	0	30	-1.0	-54.23	284.42	-4.09	-58.32
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC1C(N)=O	REAL250004719225	0	35	-1.0	-58.49	311.83	-4.78	-63.27
CC(C)(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004719226	0	37	-1.0	-54.00	309.55	-0.24	-54.24
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(F)CCOC1	REAL250004719227	0	32	-1.0	-50.54	288.15	-3.41	-53.95
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(CCF)CC1	REAL250004719228	0	34	-1.0	-53.38	306.73	-0.59	-53.97
CS(=O)(=O)[N-]C(=O)CCNC(=O)CN1C=CN=C1	REAL250004719229	0	31	-1.0	-59.78	288.83	-0.66	-60.44
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CN=CC=C1C#N	REAL250004719230	0	31	-1.0	-60.09	295.91	-1.94	-62.03
CC1=NN=C(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)O1	REAL250004719231	0	32	-1.0	-62.15	300.08	-6.80	-68.95
CC1(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)CCCC1	REAL250004719232	0	40	-1.0	-52.82	325.68	0.38	-52.44
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCCCCC#N	REAL250004719233	0	37	-1.0	-60.96	333.32	0.14	-60.82
CCOC1CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719234	0	38	-1.0	-56.71	330.02	-1.50	-58.21
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC(=O)N1	REAL250004719235	0	29	-1.0	-59.04	272.83	-6.24	-65.28
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)NC(=O)N1	REAL250004719236	0	32	-1.0	-52.47	293.04	-5.08	-57.55
CC1=NN=C(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)N1	REAL250004719237	0	33	-1.0	-67.52	303.19	-2.47	-69.99
CC1=NC(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)=NN1	REAL250004719237	1	33	-1.0	-61.33	304.57	-3.01	-64.34
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCNC1=O	REAL250004719238	0	32	-1.0	-53.34	288.51	-5.11	-58.45
C[N@H+](CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CCC1	REAL250004719239	0	40	0.0	-65.40	329.77	-0.01	-65.41
C[N@@H+](CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CCC1	REAL250004719239	1	40	0.0	-65.79	329.67	-0.01	-65.80
CN(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CCC1	REAL250004719239	1	39	-1.0	-53.67	327.96	-2.21	-55.88
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CC1=NC=CN1	REAL250004719240	0	32	-1.0	-55.74	300.30	-2.26	-58.00
CC1CC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719241	0	38	-1.0	-53.48	320.16	0.43	-53.05
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004719242	0	36	-1.0	-57.77	306.12	-2.28	-60.05
CC(C)CCCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719243	0	42	-1.0	-53.63	351.53	0.91	-52.72
CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCCCO1	REAL250004719244	0	38	-1.0	-51.03	314.88	-1.56	-52.59
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CC(=O)N1	REAL250004719245	0	32	-1.0	-58.44	293.32	-5.39	-63.83
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCOC(=O)N1	REAL250004719246	0	33	-1.0	-61.23	298.63	-4.99	-66.22
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1=CNN=C1	REAL250004719247	0	34	-1.0	-55.77	309.22	-2.45	-58.22
CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CCC1	REAL250004719248	0	37	-1.0	-53.70	314.17	-0.08	-53.78
CCC(C)(C)OCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719249	0	40	-1.0	-56.66	333.65	-0.61	-57.27
CS(=O)(=O)[N-]C(=O)CCNC(=O)C#CC1CC1	REAL250004719250	0	30	-1.0	-53.13	287.03	-0.51	-53.64
CC(C)(C)C#CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719251	0	35	-1.0	-52.92	317.49	-0.14	-53.06
CC1=NON=C1CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719252	0	32	-1.0	-61.07	300.20	-3.19	-64.26
CC1=CN(C)N=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719253	0	34	-1.0	-56.83	307.43	-1.93	-58.76
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(O)CCOC1	REAL250004719254	0	33	-1.0	-53.97	290.17	-6.47	-60.44
CS(=O)(=O)[N-]C(=O)CCNC(=O)C(O)C1CCC1	REAL250004719255	0	35	-1.0	-52.66	302.45	-2.43	-55.09
CCC(CC(C)C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719256	0	42	-1.0	-52.84	341.71	0.60	-52.24
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N(C)N=C1	REAL250004719257	0	34	-1.0	-51.66	310.28	-2.11	-53.77
COCC(C)(C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719258	0	40	-1.0	-54.36	332.76	-1.62	-55.98
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC(F)CC1	REAL250004719259	0	37	-1.0	-52.61	315.52	-0.06	-52.67
CCC1=CC=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004719260	0	36	-1.0	-54.12	322.84	-0.70	-54.82
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CC(F)(F)C1	REAL250004719261	0	34	-1.0	-55.97	309.03	-0.47	-56.44
CC1=CC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N=C1C	REAL250004719262	0	36	-1.0	-54.57	319.22	-0.96	-55.53
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004719263	0	30	-1.0	-53.14	287.44	-1.58	-54.72
CC1=CC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N=N1	REAL250004719264	0	32	-1.0	-53.74	297.27	-2.66	-56.40
COC(CC(C)C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719265	0	40	-1.0	-55.25	333.49	-0.22	-55.47
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC2CC2C1	REAL250004719266	0	38	-1.0	-52.83	316.40	0.50	-52.33
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC12CC2	REAL250004719267	0	32	-1.0	-53.88	290.93	-0.47	-54.35
CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1(F)F	REAL250004719268	0	31	-1.0	-55.19	287.13	-1.14	-56.33
C=CC(=O)N(C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719269	0	35	-1.0	-61.18	317.17	-2.13	-63.31
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=NNC=N1	REAL250004719270	0	30	-1.0	-61.19	282.59	-2.87	-64.06
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=NN=CN1	REAL250004719270	1	30	-1.0	-67.25	281.20	-2.31	-69.56
CS(=O)(=O)[N-]C(=O)CCNC(=O)C(F)=C1CCC1	REAL250004719271	0	32	-1.0	-50.16	292.76	-0.63	-50.79
CC1CCCCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719272	0	40	-1.0	-53.00	318.82	0.27	-52.73
CS(=O)(=O)[N-]C(=O)CCNC(=O)CN1C=NC(N)=N1	REAL250004719273	0	32	-1.0	-65.51	298.39	-1.30	-66.81
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCCC(F)C1	REAL250004719274	0	37	-1.0	-55.05	315.52	-0.06	-55.11
CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1F	REAL250004719275	0	31	-1.0	-51.11	282.44	-1.25	-52.36
C=C(C)C(C)(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719276	0	37	-1.0	-52.91	311.92	-0.57	-53.48
CN1CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)NC1=O	REAL250004719277	0	34	-1.0	-62.08	306.20	-4.96	-67.04
CCC(CC)(CO)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719278	0	40	-1.0	-58.47	326.47	-3.75	-62.22
CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1=CC=NC=C1	REAL250004719279	0	36	-1.0	-55.50	319.13	-0.93	-56.43
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC2(CCC2)C1	REAL250004719280	0	38	-1.0	-53.36	323.57	0.42	-52.94
CCN1C=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004719281	0	34	-1.0	-56.69	310.29	-1.77	-58.46
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(F)CC1	REAL250004719282	0	28	-1.0	-50.14	264.68	-1.88	-52.02
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CC1CCCC1	REAL250004719283	0	38	-1.0	-53.68	326.86	0.56	-53.12
COC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719284	0	32	-1.0	-50.96	289.10	-2.87	-53.83
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC(=O)C1	REAL250004719285	0	33	-1.0	-55.38	294.74	-1.72	-57.10
C[C@@H]1[C@H](C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC[N@@H+]1C	REAL250004719286	0	40	0.0	-75.12	320.15	-1.01	-76.13
C[C@@H]1[C@H](C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC[N@H+]1C	REAL250004719286	1	40	0.0	-71.77	325.62	-0.49	-72.26
COCC1(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719287	0	38	-1.0	-52.90	331.67	-1.62	-54.52
CN1C=CC(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004719288	0	34	-1.0	-62.20	310.01	-1.96	-64.16
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(CF)CCC1	REAL250004719289	0	34	-1.0	-51.02	297.09	-0.82	-51.84
CC1=NOC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719290	0	30	-1.0	-54.41	280.79	-2.36	-56.77
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CS(=O)(=O)C1	REAL250004719291	0	31	-1.0	-58.78	293.68	-5.51	-64.29
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCCNC1=O	REAL250004719292	0	35	-1.0	-56.23	303.24	-3.82	-60.05
CN1C(=O)NC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719293	0	32	-1.0	-58.75	293.21	-3.73	-62.48
CC=C(F)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719294	0	28	-1.0	-49.77	266.51	-2.03	-51.80
CCC=C(F)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719295	0	31	-1.0	-49.24	286.81	-1.29	-50.53
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CSC1	REAL250004719296	0	32	-1.0	-56.19	295.66	-1.02	-57.21
COC1=CC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)O1	REAL250004719297	0	32	-1.0	-50.84	300.56	-1.95	-52.79
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1=N[N-]N=N1	REAL250004719298	0	31	-2.0	-94.28	294.42	-4.33	-98.61
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1=NN=N[N-]1	REAL250004719298	1	31	-2.0	-94.28	294.48	-4.32	-98.60
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)NC=N1	REAL250004719299	0	31	-1.0	-55.41	283.28	-2.25	-57.66
CCC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)NC=N1	REAL250004719300	0	34	-1.0	-55.30	304.76	-1.52	-56.82
COC(OC)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719301	0	32	-1.0	-54.48	285.24	-3.70	-58.18
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCCCC#N	REAL250004719302	0	34	-1.0	-56.92	311.82	-0.64	-57.56
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(CF)CC1	REAL250004719303	0	31	-1.0	-51.34	280.95	-1.23	-52.57
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=COC(CO)=C1	REAL250004719304	0	32	-1.0	-59.08	300.06	-4.94	-64.02
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CSC1	REAL250004719305	0	29	-1.0	-51.75	274.57	-1.78	-53.53
C[C@H]1CC[C@H](C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719306	0	40	-1.0	-53.08	329.98	0.47	-52.61
CCC(CO)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719307	0	34	-1.0	-51.56	294.27	-4.27	-55.83
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004719308	0	38	-1.0	-53.85	328.15	0.81	-53.04
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@]12C[C@H]1COC2	REAL250004719309	0	33	-1.0	-54.83	294.38	-2.72	-57.55
CCC1=NOC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719310	0	33	-1.0	-54.36	302.28	-1.62	-55.98
CCC(C#N)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719311	0	31	-1.0	-52.24	287.57	-1.76	-54.00
CCCC(C)(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719312	0	39	-1.0	-53.70	322.12	-0.21	-53.91
CC(=CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C(C)(C)C	REAL250004719313	0	40	-1.0	-52.56	331.54	0.25	-52.31
CSC(C)(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719314	0	34	-1.0	-55.84	303.32	-1.12	-56.96
CC(C)(O)C(O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719315	0	35	-1.0	-54.80	302.43	-6.22	-61.02
CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC(=O)C1	REAL250004719316	0	33	-1.0	-52.63	295.32	-1.78	-54.41
CCC(O)C(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719317	0	37	-1.0	-57.11	313.29	-2.79	-59.90
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC2CC2C1	REAL250004719318	0	35	-1.0	-53.21	302.21	-0.09	-53.30
CC=CC(O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719319	0	32	-1.0	-52.64	291.03	-3.26	-55.90
CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCNC1=O	REAL250004719320	0	35	-1.0	-53.14	307.09	-4.61	-57.75
CC1=CC=NC=C1CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719321	0	36	-1.0	-56.64	320.28	-0.97	-57.61
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCCC2CC21	REAL250004719322	0	38	-1.0	-53.35	316.25	0.41	-52.94
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1CC1(F)F	REAL250004719323	0	34	-1.0	-55.86	313.12	-0.23	-56.09
CC1=C(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)OC=C1	REAL250004719324	0	34	-1.0	-57.00	309.28	-0.95	-57.95
CCCCC(C)(F)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719325	0	39	-1.0	-50.91	334.49	0.11	-50.80
C[NH+](C)CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719326	0	40	0.0	-70.11	335.18	-0.22	-70.33
CC1(C)CCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719327	0	37	-1.0	-53.01	310.28	-0.35	-53.36
CC[C@@H]1CCO[C@@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719328	0	38	-1.0	-57.61	317.48	-0.24	-57.85
CC(F)(F)C1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719329	0	34	-1.0	-49.33	309.59	-0.57	-49.90
CS(=O)(=O)[N-]C(=O)CCNC(=O)COCC(F)F	REAL250004719330	0	31	-1.0	-63.17	295.55	-2.08	-65.25
COC1=NC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=CO1	REAL250004719331	0	31	-1.0	-52.41	295.29	-6.77	-59.18
CCCC=CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719332	0	34	-1.0	-53.71	304.13	-0.56	-54.27
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NC=CC=C1F	REAL250004719333	0	30	-1.0	-58.27	285.13	-2.02	-60.29
CC1=NC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)O1	REAL250004719334	0	30	-1.0	-51.76	284.36	-4.94	-56.70
CC1=COC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719335	0	31	-1.0	-56.40	285.60	-1.74	-58.14
COCC(OC)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719336	0	35	-1.0	-54.40	310.85	-3.17	-57.57
C[N@@H+]1CCC[C@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719337	0	37	0.0	-64.94	309.84	-0.91	-65.85
C[N@H+]1CCC[C@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719337	1	37	0.0	-66.72	303.59	-1.43	-68.15
C[N@@H+]1CCC[C@@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719338	0	37	0.0	-66.82	303.55	-1.44	-68.26
C[N@H+]1CCC[C@@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719338	1	37	0.0	-64.90	309.83	-0.92	-65.82
C[C@H](C(=O)NCCC(=O)[N-]S(C)(=O)=O)[NH+](C)C	REAL250004719339	0	36	0.0	-66.35	301.72	-1.59	-67.94
C[C@H](C(=O)NCCC(=O)[N-]S(C)(=O)=O)N(C)C	REAL250004719339	1	35	-1.0	-53.72	295.31	-4.02	-57.74
CCC(C)(C)C(O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719340	0	40	-1.0	-52.60	323.62	-1.90	-54.50
CS(=O)(=O)[N-]C(=O)CCNC(=O)C12CC[NH+](CC1)C2	REAL250004719341	0	38	0.0	-73.55	315.04	-1.45	-75.00
CCCC(OCC)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719342	0	40	-1.0	-54.93	344.25	-0.03	-54.96
COC1CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719343	0	35	-1.0	-52.59	308.08	-2.44	-55.03
CCOC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004719344	0	38	-1.0	-56.56	330.26	-0.10	-56.66
CC(CF)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719345	0	30	-1.0	-50.54	273.50	-1.89	-52.43
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@@H]1COC(=O)N1	REAL250004719346	0	30	-1.0	-61.07	280.39	-6.12	-67.19
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=CSC=N1	REAL250004719347	0	30	-1.0	-58.73	291.46	-2.56	-61.29
CC1=CN=CN1CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719348	0	34	-1.0	-59.49	309.89	-0.16	-59.65
CC1=C[NH+]=CN1CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719348	1	35	0.0	-68.40	312.27	0.31	-68.09
CCOC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCC1	REAL250004719349	0	38	-1.0	-50.85	325.54	-1.72	-52.57
CCC(F)(F)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719350	0	30	-1.0	-47.52	279.72	-1.80	-49.32
COC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CCC1	REAL250004719351	0	38	-1.0	-55.82	320.39	-0.48	-56.30
CCN1C=NC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004719352	0	34	-1.0	-57.13	310.73	-0.26	-57.39
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004719353	0	33	-1.0	-52.19	294.24	-2.55	-54.74
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004719354	0	35	-1.0	-53.21	302.40	-0.09	-53.30
CC1=NC=CN=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719355	0	32	-1.0	-52.63	291.64	-3.34	-55.97
C=C1CC(C)(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719356	0	35	-1.0	-52.76	305.96	-0.38	-53.14
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC2(CC2)C1	REAL250004719357	0	35	-1.0	-53.15	307.05	-0.04	-53.19
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC(Cl)=NO1	REAL250004719358	0	27	-1.0	-47.15	279.16	-2.56	-49.71
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@H]1COC(=O)N1	REAL250004719359	0	30	-1.0	-61.06	280.37	-6.14	-67.20
CN1C(=O)NCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719360	0	34	-1.0	-61.24	303.88	-4.94	-66.18
C[C@@H](C(=O)NCCC(=O)[N-]S(C)(=O)=O)[NH+](C)C	REAL250004719361	0	36	0.0	-66.33	301.66	-1.60	-67.93
C[C@@H](C(=O)NCCC(=O)[N-]S(C)(=O)=O)N(C)C	REAL250004719361	1	35	-1.0	-53.74	293.93	-3.93	-57.67
CCC(C)(C)C(=O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719362	0	38	-1.0	-47.64	319.51	-1.17	-48.81
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@H]1C[C@@H](O)C1	REAL250004719363	0	32	-1.0	-57.51	286.11	-4.84	-62.35
CC1=CC=NN1CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719364	0	34	-1.0	-59.32	309.96	-1.83	-61.15
CC(Cl)=CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719365	0	28	-1.0	-55.41	273.82	-1.57	-56.98
C=C(CC[NH+](C)C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719366	0	40	0.0	-79.15	337.50	-0.13	-79.28
CC1=C(C)NC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004719367	0	34	-1.0	-53.11	308.06	-2.56	-55.67
C#CC1=CC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004719368	0	33	-1.0	-54.57	310.56	0.79	-53.78
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(C#N)CCOC1	REAL250004719369	0	33	-1.0	-50.71	300.63	-3.28	-53.99
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCOC1COC1	REAL250004719370	0	36	-1.0	-53.10	321.30	-4.09	-57.19
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC(N)=O	REAL250004719371	0	31	-1.0	-54.12	285.65	-5.87	-59.99
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC(=O)NC=N1	REAL250004719372	0	30	-1.0	-60.61	285.51	-3.58	-64.19
CS(=O)(=O)[N-]C(=O)CCNC(=O)CN1CCOC1=O	REAL250004719373	0	33	-1.0	-64.48	303.24	-2.94	-67.42
CCCC=CC(O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719374	0	38	-1.0	-52.78	333.59	-1.71	-54.49
CC1=NC=C(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)O1	REAL250004719375	0	33	-1.0	-59.58	305.39	-4.12	-63.70
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=CON=C1	REAL250004719376	0	30	-1.0	-57.49	282.96	-2.33	-59.82
C[NH+]1CCC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719377	0	40	0.0	-76.96	328.13	-0.32	-77.28
CC1=NC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N1C	REAL250004719378	0	34	-1.0	-54.34	303.21	-1.50	-55.84
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@H]1C[C@H]1C(N)=O	REAL250004719379	0	32	-1.0	-66.90	294.08	-5.35	-72.25
CC[C@@H](C(=O)NCCC(=O)[N-]S(C)(=O)=O)[NH+](C)C	REAL250004719380	0	39	0.0	-64.04	313.79	-0.97	-65.01
CC[C@H](C(=O)NCCC(=O)[N-]S(C)(=O)=O)[NH+](C)C	REAL250004719381	0	39	0.0	-64.73	314.06	-1.00	-65.73
CCOC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C(C)C	REAL250004719382	0	40	-1.0	-56.03	337.81	-0.35	-56.38
CC(C)[C@H](NC=O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719383	0	37	-1.0	-51.70	317.05	-3.47	-55.17
CN(C)C(=O)CCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719384	0	37	-1.0	-54.15	326.00	-2.43	-56.58
CCC(NC(C)=O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719385	0	37	-1.0	-52.03	319.87	-3.57	-55.60
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@H]1CCC(=O)O1	REAL250004719386	0	31	-1.0	-63.43	286.47	-1.38	-64.81
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(C#N)CC2(CC2)C1	REAL250004719387	0	36	-1.0	-49.87	325.93	0.10	-49.77
CN1C(=O)OCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719388	0	33	-1.0	-60.77	300.13	-3.48	-64.25
CS(=O)(=O)[N-]C(=O)CCNC(=O)C12CC1CCCC2	REAL250004719389	0	38	-1.0	-53.62	316.16	0.40	-53.22
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(C(F)F)CCC1	REAL250004719390	0	34	-1.0	-52.68	301.38	-0.72	-53.40
CCOC(C)(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719391	0	37	-1.0	-56.98	314.27	-1.22	-58.20
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC(C2CC2)C1	REAL250004719392	0	38	-1.0	-53.94	327.90	0.76	-53.18
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=CNC=N1	REAL250004719393	0	31	-1.0	-62.61	286.50	-2.05	-64.66
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=CN=CN1	REAL250004719393	1	31	-1.0	-59.60	287.35	-2.24	-61.84
CC(=C(F)C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004719394	0	35	-1.0	-49.09	310.24	0.09	-49.00
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@@H]1CCC(=O)N1	REAL250004719395	0	32	-1.0	-59.76	290.27	-4.81	-64.57
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(F)CCOCC1	REAL250004719396	0	35	-1.0	-50.73	306.13	-2.60	-53.33
CC1C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1C1CC1	REAL250004719397	0	38	-1.0	-53.85	330.83	0.89	-52.96
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCCC12CC2	REAL250004719398	0	38	-1.0	-53.72	321.66	0.39	-53.33
CCC(C#N)(CC)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719399	0	37	-1.0	-51.23	318.49	-0.95	-52.18
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CN=N1	REAL250004719400	0	29	-1.0	-54.05	275.63	-3.26	-57.31
CC1CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C(C)O1	REAL250004719401	0	38	-1.0	-55.18	323.84	-1.86	-57.04
COCC=CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719402	0	32	-1.0	-55.82	294.89	-3.06	-58.88
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=COC(C#N)=C1	REAL250004719403	0	29	-1.0	-55.85	287.49	-1.91	-57.76
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NC=CC=C1N	REAL250004719404	0	32	-1.0	-53.31	290.88	-3.88	-57.19
CC1=CON=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719405	0	30	-1.0	-53.31	280.89	-2.48	-55.79
CC1CC1C1CC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719406	0	38	-1.0	-53.65	327.58	0.76	-52.89
CC1(C#CC(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719407	0	33	-1.0	-53.16	307.98	0.00	-53.16
C[N@@H+]1CCCCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719408	0	40	0.0	-66.01	316.19	-0.57	-66.58
C[N@H+]1CCCCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719408	1	40	0.0	-65.98	316.23	-0.57	-66.55
CN1CCCCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719408	1	39	-1.0	-53.33	322.54	-2.61	-55.94
CC1(CCCC(=O)NCCC(=O)[N-]S(C)(=O)=O)N=N1	REAL250004719409	0	36	-1.0	-59.90	323.13	-5.29	-65.19
C=CC=CCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719410	0	32	-1.0	-54.33	296.13	-0.74	-55.07
CN(C)C(=O)C=CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719411	0	35	-1.0	-53.71	316.17	-2.65	-56.36
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CNC=C1C1CC1	REAL250004719412	0	36	-1.0	-61.02	319.00	-0.40	-61.42
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCNC(=O)CO	REAL250004719413	0	35	-1.0	-68.54	319.54	-6.50	-75.04
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CCNC1=O	REAL250004719414	0	35	-1.0	-67.85	306.96	-3.09	-70.94
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=NC(N)=C1	REAL250004719415	0	32	-1.0	-54.20	293.71	-3.41	-57.61
CCCC(CC)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719416	0	39	-1.0	-52.72	324.56	0.10	-52.62
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1C2(CC2)C12CC2	REAL250004719417	0	36	-1.0	-53.95	323.41	1.02	-52.93
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC=CCC1	REAL250004719418	0	38	-1.0	-53.05	314.89	0.34	-52.71
CC1=COC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004719419	0	31	-1.0	-53.01	289.48	-1.70	-54.71
CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC(F)(F)C1	REAL250004719420	0	34	-1.0	-51.30	302.99	-0.78	-52.08
C[C@@]1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCC(=O)N1	REAL250004719421	0	35	-1.0	-54.33	308.23	-4.07	-58.40
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC(N)=CC=N1	REAL250004719422	0	32	-1.0	-54.81	295.68	-4.23	-59.04
CS(=O)(=O)[N-]C(=O)CCNC(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004719423	0	38	-1.0	-54.16	332.47	1.10	-53.06
C=CC(C)(C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719424	0	37	-1.0	-51.73	309.82	-0.43	-52.16
CS(=O)(=O)[N-]C(=O)CCNC(=O)COC1CC1	REAL250004719425	0	32	-1.0	-57.77	292.91	-1.60	-59.37
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC(=O)C=CN1	REAL250004719426	0	31	-1.0	-63.95	288.27	-2.65	-66.60
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CSN=C1	REAL250004719427	0	27	-1.0	-53.28	269.26	-2.76	-56.04
CC1=CN(C)C=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719428	0	35	-1.0	-59.59	311.85	-0.12	-59.71
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=C(F)O1	REAL250004719429	0	28	-1.0	-49.10	274.01	-2.28	-51.38
CC1COC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719430	0	35	-1.0	-56.72	304.53	-1.56	-58.28
CCN1CCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719431	0	36	-1.0	-51.27	303.58	-4.44	-55.71
CC[N@@H+]1CCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719431	1	37	0.0	-65.52	308.35	-1.26	-66.78
CC[N@H+]1CCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719431	1	37	0.0	-67.44	315.18	-0.96	-68.40
CCC1=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=NO1	REAL250004719432	0	33	-1.0	-51.86	305.48	-1.53	-53.39
CC(CC[NH+](C)C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719433	0	42	0.0	-74.04	343.59	-0.10	-74.14
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCCCCO	REAL250004719434	0	37	-1.0	-57.11	323.88	-3.72	-60.83
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CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CCCO1	REAL250004719436	0	38	-1.0	-58.07	320.18	-0.91	-58.98
CS(=O)(=O)[N-]C(=O)CCNC(=O)CN1N=NC(N)=N1	REAL250004719437	0	31	-1.0	-61.27	294.61	-4.01	-65.28
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=NS1	REAL250004719438	0	27	-1.0	-51.28	270.57	-2.76	-54.04
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(C2CC2)CCC1	REAL250004719439	0	38	-1.0	-53.52	315.95	0.55	-52.97
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(C2CC2)CC1	REAL250004719440	0	35	-1.0	-53.74	300.16	0.27	-53.47
COC(=O)[C@@H]1C[C@@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719441	0	34	-1.0	-60.54	313.74	-1.28	-61.82
C[C@@H]1CC=CC[C@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719442	0	38	-1.0	-52.85	320.25	0.17	-52.68
C#CCSCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719443	0	30	-1.0	-57.79	298.27	-0.86	-58.65
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NC=CC=N1	REAL250004719444	0	29	-1.0	-58.58	276.18	-2.93	-61.51
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1C2CCC(=O)C21	REAL250004719445	0	34	-1.0	-56.13	304.42	-1.00	-57.13
CC1=NOC(C)(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719446	0	35	-1.0	-52.99	312.63	-2.45	-55.44
CCOC1C(C)C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719447	0	38	-1.0	-51.26	333.61	-1.21	-52.47
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCN1C=NN=N1	REAL250004719448	0	32	-1.0	-56.00	298.90	-2.56	-58.56
CS(=O)(=O)[N-]C(=O)CCNC(=O)CN1N=CC=C1N	REAL250004719449	0	33	-1.0	-59.50	303.37	-3.54	-63.04
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@]12C[C@H]1CCC2	REAL250004719450	0	35	-1.0	-53.91	303.06	-0.11	-54.02
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CC=CCC1	REAL250004719451	0	38	-1.0	-54.29	319.94	0.46	-53.83
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=C[N-]N=CC1=O	REAL250004719452	0	29	-2.0	-90.55	278.03	-3.85	-94.40
C=C(CC(C)C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719453	0	37	-1.0	-52.94	318.39	-0.16	-53.10
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=C(C=O)C=N1	REAL250004719454	0	32	-1.0	-56.46	303.88	-2.39	-58.85
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CN=CC(C=O)=C1	REAL250004719455	0	32	-1.0	-60.72	301.73	-2.46	-63.18
CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=CCC1	REAL250004719456	0	35	-1.0	-52.99	302.24	-0.39	-53.38
CCCCC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719457	0	40	-1.0	-54.09	343.14	0.83	-53.26
CCC[C@H](O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719458	0	34	-1.0	-52.72	300.77	-3.23	-55.95
CS(=O)(=O)[N-]C(=O)CCNC(=O)C(F)(F)CO	REAL250004719459	0	28	-1.0	-51.70	269.34	-4.47	-56.17
CCOC=CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719460	0	32	-1.0	-53.04	294.61	-2.47	-55.51
CC1=COC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004719461	0	30	-1.0	-55.84	284.51	-5.15	-60.99
CCC(C)(O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719462	0	34	-1.0	-50.95	295.06	-4.61	-55.56
C=CC(CC)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719463	0	37	-1.0	-53.61	319.51	-0.13	-53.74
CCN1C=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N=N1	REAL250004719464	0	33	-1.0	-54.04	305.99	-3.21	-57.25
CC[C@@H]1OCC[C@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719465	0	38	-1.0	-52.92	325.09	-1.80	-54.72
CC(C)(C)[NH2+]CCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719466	0	42	0.0	-74.44	344.06	-1.68	-76.12
CN1C(=O)CC[C@@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719467	0	35	-1.0	-59.28	307.68	-2.72	-62.00
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCCCC1F	REAL250004719468	0	37	-1.0	-55.52	314.35	-0.07	-55.59
CC1=CN=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C(C)=C1	REAL250004719469	0	36	-1.0	-53.60	318.08	-0.80	-54.40
CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC=CC1	REAL250004719470	0	35	-1.0	-53.49	301.79	-0.38	-53.87
CC(C)C1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)COC1	REAL250004719471	0	38	-1.0	-51.82	316.02	-2.08	-53.90
CC1=CN=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004719472	0	36	-1.0	-54.52	319.31	-0.91	-55.43
CN1C=C(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)N=N1	REAL250004719473	0	33	-1.0	-67.65	304.01	-3.18	-70.83
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=CN=CN=C1	REAL250004719474	0	32	-1.0	-57.57	297.61	-1.71	-59.28
CC1=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=CN=N1	REAL250004719475	0	32	-1.0	-52.04	295.16	-2.63	-54.67
CC[C@H](C)[C@H](O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719476	0	37	-1.0	-52.34	311.39	-2.19	-54.53
C[NH+](C)CC(O)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719477	0	40	0.0	-78.29	336.16	-2.93	-81.22
CC(C[NH+](C)C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719478	0	39	0.0	-63.21	321.23	-0.60	-63.81
C[NH+](C)CC=CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719479	0	37	0.0	-77.17	320.78	-0.73	-77.90
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CCO	REAL250004719480	0	29	-1.0	-57.25	272.64	-5.46	-62.71
C[C@@H](C(=O)NCCC(=O)[N-]S(C)(=O)=O)N1C=NN=N1	REAL250004719481	0	32	-1.0	-61.15	295.41	-2.75	-63.90
CNC(=O)CCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719482	0	34	-1.0	-54.32	307.58	-4.39	-58.71
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004719483	0	36	-1.0	-52.54	309.94	-1.87	-54.41
CC1(C)CC1CCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719484	0	40	-1.0	-53.68	341.10	0.77	-52.91
COC1CCCC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719485	0	38	-1.0	-54.43	325.32	-1.80	-56.23
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC2CCCC21	REAL250004719486	0	38	-1.0	-54.16	314.08	0.21	-53.95
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CCCOCC1	REAL250004719487	0	36	-1.0	-53.63	306.18	-1.92	-55.55
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CC1=CC=CN=C1	REAL250004719488	0	34	-1.0	-55.16	312.77	-0.97	-56.13
CC1(CCC(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719489	0	37	-1.0	-53.56	317.43	-0.01	-53.57
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=COC(C=O)=C1	REAL250004719490	0	30	-1.0	-57.88	290.33	-2.01	-59.89
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CN=C(N)O1	REAL250004719491	0	29	-1.0	-52.95	277.52	-7.62	-60.57
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC1F	REAL250004719492	0	31	-1.0	-58.12	278.73	-1.33	-59.45
CCC1=NC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N1	REAL250004719493	0	34	-1.0	-54.75	308.71	-2.39	-57.14
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CC1=CC=CC=C1	REAL250004719494	0	35	-1.0	-54.59	317.89	0.79	-53.80
CC1=NOC=C1CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719495	0	33	-1.0	-58.24	304.11	-1.76	-60.00
COC1(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719496	0	35	-1.0	-57.51	308.62	-1.07	-58.58
CC1=NSC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004719497	0	30	-1.0	-51.01	292.28	-2.17	-53.18
C#CC(C)(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719498	0	32	-1.0	-55.20	292.22	-1.03	-56.23
C=C(CCC)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719499	0	34	-1.0	-52.91	301.05	-0.68	-53.59
C#CC1(O)CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719500	0	34	-1.0	-55.01	312.69	-3.69	-58.70
C=CCC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)[NH+](C)C	REAL250004719501	0	40	0.0	-63.21	327.24	-0.51	-63.72
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@@H]1C[C@H]1CF	REAL250004719502	0	31	-1.0	-55.83	286.46	-1.13	-56.96
CC(C)(CF)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719503	0	33	-1.0	-50.30	291.40	-1.39	-51.69
C[N@@H+]1CCCC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719504	0	40	0.0	-71.72	328.15	-0.36	-72.08
C[N@H+]1CCCC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719504	1	40	0.0	-71.72	328.11	-0.37	-72.09
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC=CCO1	REAL250004719505	0	33	-1.0	-55.97	294.04	-1.47	-57.44
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CC(F)C1	REAL250004719506	0	34	-1.0	-57.47	302.40	-0.55	-58.02
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCS1(=O)=O	REAL250004719507	0	31	-1.0	-64.31	292.78	-4.38	-68.69
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC(O)C1CC1	REAL250004719508	0	35	-1.0	-57.42	310.93	-2.82	-60.24
C=C(C)CCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719509	0	37	-1.0	-54.22	325.42	0.08	-54.14
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@@H]1C[C@H]1C#N	REAL250004719510	0	29	-1.0	-53.47	279.48	-1.51	-54.98
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(C#N)CC=CC1	REAL250004719511	0	33	-1.0	-50.62	302.52	-0.85	-51.47
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC[N+](=O)[O-]	REAL250004719512	0	32	-1.0	-60.15	298.56	-1.53	-61.68
CC1(C)C=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719513	0	35	-1.0	-53.51	310.77	-0.21	-53.72
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=C(Cl)C=NN1	REAL250004719514	0	28	-1.0	-52.15	280.19	-3.40	-55.55
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NNC=C1Cl	REAL250004719514	1	28	-1.0	-56.44	281.27	-3.43	-59.87
CS(=O)(=O)[N-]C(=O)CCNC(=O)C(O)C1(O)CCC1	REAL250004719515	0	36	-1.0	-55.09	313.04	-5.70	-60.79
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(CO)CCCO1	REAL250004719516	0	36	-1.0	-54.22	313.32	-5.48	-59.70
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(CO)CCC1	REAL250004719517	0	35	-1.0	-55.74	299.73	-3.60	-59.34
CC(O)C(F)(F)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719518	0	31	-1.0	-49.91	289.56	-4.54	-54.45
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@@H]1C[C@@H]1C#N	REAL250004719519	0	29	-1.0	-65.94	275.45	-1.64	-67.58
C=C(C)CCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719520	0	34	-1.0	-52.92	303.89	-0.71	-53.63
CCC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C(C)C	REAL250004719521	0	39	-1.0	-53.75	324.53	-0.15	-53.90
CS(=O)(=O)[N-]C(=O)CCNC(=O)CN1C=C(C#N)C=N1	REAL250004719522	0	32	-1.0	-63.20	309.47	-1.84	-65.04
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1=CON=C1	REAL250004719523	0	33	-1.0	-54.84	304.36	-1.52	-56.36
CC1=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=NN1C	REAL250004719524	0	34	-1.0	-57.02	308.31	-2.14	-59.16
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1C2CCOCC21	REAL250004719525	0	36	-1.0	-53.02	311.79	-1.80	-54.82
CS(=O)(=O)[N-]C(=O)CCNC(=O)C(F)(F)CC1CC1	REAL250004719526	0	34	-1.0	-47.56	311.70	-0.24	-47.80
CS(=O)(=O)[N-]C(=O)CCNC(=O)C#CC1CCCO1	REAL250004719527	0	34	-1.0	-53.53	312.10	-1.79	-55.32
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=C(Cl)N1	REAL250004719528	0	29	-1.0	-51.37	287.53	-2.21	-53.58
CC1=C(C)NC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004719529	0	35	-1.0	-55.47	311.91	-1.43	-56.90
CC1OCCC1(F)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719530	0	35	-1.0	-50.38	303.31	-2.29	-52.67
CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1CC1	REAL250004719531	0	32	-1.0	-54.40	290.75	-0.47	-54.87
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(O)COC1	REAL250004719532	0	30	-1.0	-54.34	273.74	-7.23	-61.57
CCC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)OC=N1	REAL250004719533	0	33	-1.0	-52.16	301.81	-4.34	-56.50
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CCCS1	REAL250004719534	0	30	-1.0	-53.49	285.07	-1.17	-54.66
CC(=CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C(C)C	REAL250004719535	0	37	-1.0	-52.73	315.64	-0.15	-52.88
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N=CS1	REAL250004719536	0	30	-1.0	-53.47	287.65	-2.59	-56.06
CC1(C)CC(C)(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719537	0	40	-1.0	-53.78	329.53	0.04	-53.74
CSC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C(C)C	REAL250004719538	0	37	-1.0	-53.31	321.62	-0.53	-53.84
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC(F)C1	REAL250004719539	0	31	-1.0	-55.85	281.35	-1.33	-57.18
CC1=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=CC(C)=N1	REAL250004719540	0	36	-1.0	-53.27	321.76	-0.94	-54.21
CCC(F)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719541	0	30	-1.0	-52.86	275.74	-1.90	-54.76
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=C(C#N)C=NN1	REAL250004719542	0	29	-1.0	-56.48	285.03	-3.68	-60.16
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CC1=COC=N1	REAL250004719543	0	31	-1.0	-56.54	295.81	-4.39	-60.93
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCC1=NNC=C1	REAL250004719544	0	34	-1.0	-55.92	309.23	-2.55	-58.47
CC1CC(C)(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719545	0	37	-1.0	-53.61	307.93	-0.44	-54.05
CCC1=CNC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719546	0	35	-1.0	-59.81	311.09	-1.09	-60.90
C#CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCCC1	REAL250004719547	0	36	-1.0	-52.47	315.93	0.11	-52.36
CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC(C#N)C1	REAL250004719548	0	35	-1.0	-53.34	308.30	-0.81	-54.15
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(CO)CC1	REAL250004719549	0	32	-1.0	-57.96	290.92	-4.77	-62.73
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1(O)CCOC1	REAL250004719550	0	36	-1.0	-54.58	308.51	-4.69	-59.27
CN(C)C(=O)C=CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719551	0	35	-1.0	-53.71	316.17	-2.65	-56.36
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=CNN=C1	REAL250004719552	0	31	-1.0	-57.86	287.83	-3.24	-61.10
CS(=O)(=O)[N-]C(=O)CCNC(=O)COC1=NOC=C1	REAL250004719553	0	31	-1.0	-57.90	294.79	-3.72	-61.62
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1(CO)CCC1	REAL250004719554	0	38	-1.0	-52.65	321.32	-3.54	-56.19
CCC(CCOC)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719555	0	40	-1.0	-54.29	336.73	-1.62	-55.91
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NC=CN1	REAL250004719556	0	28	-1.0	-53.49	266.41	-3.67	-57.16
C=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C(C)C	REAL250004719557	0	34	-1.0	-53.19	290.96	-0.22	-53.41
CN1N=CC=C1CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719558	0	34	-1.0	-58.89	308.24	-2.22	-61.11
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CSC(=O)N1	REAL250004719559	0	30	-1.0	-59.53	289.70	-4.96	-64.49
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCO1	REAL250004719560	0	33	-1.0	-52.87	291.56	-2.05	-54.92
CCN1C=CC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719561	0	35	-1.0	-53.84	309.62	-0.09	-53.93
CS(=O)(=O)[N-]C(=O)CCNC(=O)C(F)=CC1CC1	REAL250004719562	0	32	-1.0	-49.41	298.06	-0.48	-49.89
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N(C)C=N1	REAL250004719563	0	34	-1.0	-54.44	310.11	-0.77	-55.21
COC1=NNC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004719564	0	32	-1.0	-51.70	298.74	-6.13	-57.83
CC1CC(=O)NC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719565	0	35	-1.0	-60.36	304.94	-3.87	-64.23
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(C#N)CC12CCC2	REAL250004719566	0	36	-1.0	-50.34	324.72	0.20	-50.14
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC1F	REAL250004719567	0	28	-1.0	-50.86	265.27	-1.84	-52.70
CS(=O)(=O)[N-]C(=O)CCNC(=O)CN1N=CN=N1	REAL250004719568	0	29	-1.0	-60.62	278.29	-3.55	-64.17
CC(C)=CCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719569	0	37	-1.0	-53.28	321.67	0.07	-53.21
CC(=O)OCCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719570	0	36	-1.0	-57.18	326.47	-0.97	-58.15
CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCC(=O)C1	REAL250004719571	0	36	-1.0	-52.25	311.99	-1.22	-53.47
CC(=O)CC(C)(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719572	0	38	-1.0	-51.66	321.82	-0.88	-52.54
CCCC(CC)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719573	0	42	-1.0	-53.34	343.95	0.69	-52.65
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1C(F)(F)C12CC2	REAL250004719574	0	32	-1.0	-53.35	303.93	-0.31	-53.66
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CC1CC1	REAL250004719575	0	32	-1.0	-53.71	293.52	-0.52	-54.23
CS(=O)(=O)[N-]C(=O)CCNC(=O)C[C@H]1COC(=O)N1	REAL250004719576	0	33	-1.0	-60.29	299.67	-5.37	-65.66
CN1C=CN=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719577	0	31	-1.0	-53.25	284.67	-1.93	-55.18
CC(C)NC(=O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719578	0	34	-1.0	-48.79	307.36	-4.22	-53.01
CN1N=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=C1F	REAL250004719579	0	31	-1.0	-52.07	295.44	-2.67	-54.74
CC1(C)C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1(F)F	REAL250004719580	0	34	-1.0	-52.11	305.02	-0.64	-52.75
CS(=O)(=O)[N-]C(=O)CCNC(=O)C(F)CC1CC1	REAL250004719581	0	34	-1.0	-53.02	307.65	-0.35	-53.37
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1C=CCC1	REAL250004719582	0	32	-1.0	-52.76	283.53	-0.91	-53.67
CCC(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004719583	0	40	-1.0	-53.03	333.66	0.68	-52.35
CC(=CC1CC1)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719584	0	35	-1.0	-53.96	307.21	0.11	-53.85
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCOC1CC1	REAL250004719585	0	35	-1.0	-52.42	313.86	-1.89	-54.31
CC1(C)OC[C@@H](C(=O)NCCC(=O)[N-]S(C)(=O)=O)O1	REAL250004719586	0	36	-1.0	-55.59	317.40	-2.36	-57.95
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CC1=CC=NC=N1	REAL250004719587	0	33	-1.0	-53.96	310.26	-0.91	-54.87
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004719588	0	33	-1.0	-54.59	306.02	-4.54	-59.13
C=CCC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719589	0	35	-1.0	-53.80	313.54	-0.14	-53.94
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(F)CCCOC1	REAL250004719590	0	35	-1.0	-50.67	305.74	-2.53	-53.20
CCCC(O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719591	0	34	-1.0	-52.71	300.75	-3.23	-55.94
CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC(F)C1	REAL250004719592	0	34	-1.0	-58.72	296.72	-0.82	-59.54
CC1CCC(C)(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719593	0	40	-1.0	-53.86	329.26	0.44	-53.42
CCSC(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719594	0	34	-1.0	-55.57	310.94	-0.83	-56.40
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1COCCO1	REAL250004719595	0	36	-1.0	-58.16	312.97	-2.77	-60.93
CCC1(C)CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719596	0	40	-1.0	-53.52	332.19	0.30	-53.22
CC(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C(F)F	REAL250004719597	0	33	-1.0	-53.94	297.14	-1.12	-55.06
CC1=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C(C)C=N1	REAL250004719598	0	36	-1.0	-52.07	316.39	-0.90	-52.97
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=NS1	REAL250004719599	0	30	-1.0	-50.90	286.60	-1.95	-52.85
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CC1=CN=CC=N1	REAL250004719600	0	33	-1.0	-54.92	310.12	-2.57	-57.49
COC(=O)C(OC)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719601	0	34	-1.0	-56.54	314.05	-2.00	-58.54
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NN(CC#N)C=C1	REAL250004719602	0	32	-1.0	-64.93	309.71	-2.04	-66.97
CCN1C=NC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004719603	0	33	-1.0	-60.27	305.26	-1.12	-61.39
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=NN1CC#N	REAL250004719604	0	32	-1.0	-55.17	304.76	-2.08	-57.25
CC(C)CC(F)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719605	0	36	-1.0	-52.51	314.44	-0.62	-53.13
C=C(Cl)CCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719606	0	31	-1.0	-52.48	299.30	-0.85	-53.33
CC(CC1CCC1)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719607	0	40	-1.0	-53.50	333.60	0.66	-52.84
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCCC1CCC1	REAL250004719608	0	40	-1.0	-53.93	339.19	0.92	-53.01
CC1=CC=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1N	REAL250004719609	0	36	-1.0	-52.91	312.18	-1.43	-54.34
C=CN1N=CC=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719610	0	32	-1.0	-53.55	296.14	-1.63	-55.18
CC1=NC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=NN1C	REAL250004719611	0	33	-1.0	-60.93	304.17	-2.19	-63.12
CCC1=CC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N1	REAL250004719612	0	35	-1.0	-54.46	313.87	-1.30	-55.76
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(O)CC1	REAL250004719613	0	29	-1.0	-51.86	266.80	-5.01	-56.87
CN1NC(=O)C=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719614	0	32	-1.0	-51.77	294.29	-4.59	-56.36
CCC1(C)C=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719615	0	38	-1.0	-53.67	327.96	0.42	-53.25
CS(=O)(=O)[N-]C(=O)CCNC(=O)C[C@@H]1CCC[C@H]1O	REAL250004719616	0	38	-1.0	-55.94	322.83	-3.46	-59.40
CS(=O)(=O)[N-]C(=O)CCNC(=O)C[C@@H]1COC[C@H]1O	REAL250004719617	0	36	-1.0	-59.24	313.34	-6.02	-65.26
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CCC(=O)C1	REAL250004719618	0	36	-1.0	-59.67	314.55	-0.99	-60.66
CC1(C)CC(O)(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719619	0	38	-1.0	-52.30	320.50	-3.10	-55.40
CCC(F)(F)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719620	0	33	-1.0	-59.95	299.77	-1.04	-60.99
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC2(C1)N=N2	REAL250004719621	0	34	-1.0	-52.68	303.89	-6.06	-58.74
C=CCC(C)(C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719622	0	40	-1.0	-52.63	330.32	0.27	-52.36
CCC(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)OC	REAL250004719623	0	37	-1.0	-54.50	317.21	-1.69	-56.19
CC1(C)C(=O)CC1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719624	0	36	-1.0	-52.02	315.85	-1.38	-53.40
CC(C)[C@@H]1C[C@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719625	0	37	-1.0	-53.68	320.32	0.05	-53.63
CC1=CC=C(C)C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004719626	0	36	-1.0	-53.72	318.23	-0.84	-54.56
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CN=C(Cl)N1	REAL250004719627	0	28	-1.0	-51.10	282.39	-3.12	-54.22
CC12CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)(C1)CO2	REAL250004719628	0	36	-1.0	-52.24	313.91	-2.27	-54.51
CS(=O)(=O)[N-]C(=O)CCNC(=O)C12CC(C1)CO2	REAL250004719629	0	33	-1.0	-52.12	291.56	-2.71	-54.83
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@@H]1CC=CCC1	REAL250004719630	0	35	-1.0	-52.47	301.49	-0.26	-52.73
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CC(=O)C1	REAL250004719631	0	33	-1.0	-58.29	298.61	-1.56	-59.85
CN(C)C(=O)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719632	0	31	-1.0	-48.94	280.70	-3.88	-52.82
COC(=O)C(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719633	0	33	-1.0	-60.59	299.32	-1.06	-61.65
CC(C)C1CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719634	0	40	-1.0	-53.76	336.60	0.54	-53.22
CC1=CC=NC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004719635	0	32	-1.0	-58.55	297.86	-2.31	-60.86
CC(C)(CC#N)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719636	0	34	-1.0	-50.87	303.44	-1.29	-52.16
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CC1=CC=CC=C1	REAL250004719637	0	35	-1.0	-54.59	317.89	0.79	-53.80
CC1(CCC(=O)NCCC(=O)[N-]S(C)(=O)=O)N=N1	REAL250004719638	0	33	-1.0	-50.80	301.63	-6.07	-56.87
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CN=CC(F)=N1	REAL250004719639	0	29	-1.0	-49.69	281.79	-4.03	-53.72
CC12CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)(C1)OC2	REAL250004719640	0	36	-1.0	-51.75	313.58	-2.21	-53.96
CC1=CC=NC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004719641	0	33	-1.0	-54.47	302.06	-1.44	-55.91
CC1(F)CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719642	0	34	-1.0	-51.29	302.20	-0.74	-52.03
CCSCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719643	0	31	-1.0	-55.65	292.49	-1.38	-57.03
CC1CCC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)O1	REAL250004719644	0	35	-1.0	-57.67	305.31	-1.33	-59.00
CS(=O)(=O)[N-]C(=O)CCNC(=O)C12CCC(CO1)C2	REAL250004719645	0	36	-1.0	-52.12	307.95	-2.16	-54.28
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC2(CC2F)C1	REAL250004719646	0	35	-1.0	-54.64	313.85	0.05	-54.59
CC1(C)CC1(C#N)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719647	0	35	-1.0	-49.80	312.98	-0.56	-50.36
CS(=O)(=O)[N-]C(=O)CCNC(=O)C[C@@H]1CC=CCC1	REAL250004719648	0	38	-1.0	-54.29	319.92	0.45	-53.84
CCC1=CNC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004719649	0	35	-1.0	-55.94	313.83	-1.16	-57.10
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CC1CCCO1	REAL250004719650	0	36	-1.0	-55.72	318.12	-1.84	-57.56
CC1=CCC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004719651	0	38	-1.0	-52.61	322.36	0.38	-52.23
CC[C@H](CC(=O)NCCC(=O)[N-]S(C)(=O)=O)C(C)C	REAL250004719652	0	42	-1.0	-52.93	336.17	0.28	-52.65
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC12CC(C1)C2	REAL250004719653	0	35	-1.0	-54.65	301.74	0.00	-54.65
CCC=CC=CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719654	0	35	-1.0	-53.87	317.80	0.10	-53.77
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CC=CC1	REAL250004719655	0	35	-1.0	-54.23	304.01	-0.19	-54.42
CC1=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=CN1	REAL250004719656	0	32	-1.0	-60.02	292.51	-1.97	-61.99
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCCCCF	REAL250004719657	0	36	-1.0	-55.88	319.05	-0.24	-56.12
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CC(=O)CO1	REAL250004719658	0	31	-1.0	-58.19	286.86	-3.10	-61.29
CC1=NN=NN1CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719659	0	32	-1.0	-63.71	298.85	-3.31	-67.02
CN1N=NC=C1CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719660	0	33	-1.0	-61.77	302.36	-3.40	-65.17
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004719661	0	32	-1.0	-56.56	293.55	-0.65	-57.21
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NC=C(F)C=N1	REAL250004719662	0	29	-1.0	-53.69	282.61	-2.86	-56.55
CC1=NN(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)N=N1	REAL250004719663	0	32	-1.0	-61.09	300.28	-3.69	-64.78
C#CC1=CC=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004719664	0	33	-1.0	-57.10	310.61	0.79	-56.31
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CC2CC2C1	REAL250004719665	0	38	-1.0	-54.34	321.75	0.67	-53.67
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CCCOC1	REAL250004719666	0	33	-1.0	-53.61	290.67	-2.56	-56.17
CCC1=NON=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719667	0	32	-1.0	-46.24	298.22	-2.42	-48.66
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=NOC(CF)=C1	REAL250004719668	0	30	-1.0	-52.88	290.58	-2.18	-55.06
C=CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)CCC1	REAL250004719669	0	35	-1.0	-53.31	301.90	0.11	-53.20
CS(=O)(=O)[N-]C(=O)CCNC(=O)C12CCC(C1)OC2	REAL250004719670	0	36	-1.0	-52.47	308.01	-2.32	-54.79
CCC1=NOC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004719671	0	33	-1.0	-49.50	305.49	-1.64	-51.14
C[C@@H]1C[C@]2(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C[C@H]12	REAL250004719672	0	35	-1.0	-53.53	306.60	-0.13	-53.66
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CC1=CC=NC=C1	REAL250004719673	0	34	-1.0	-55.03	312.93	-0.96	-55.99
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1COC(=O)O1	REAL250004719674	0	29	-1.0	-62.91	276.55	-2.30	-65.21
CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1CCOC1	REAL250004719675	0	38	-1.0	-55.24	320.25	-2.02	-57.26
CO[C@H](C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719676	0	31	-1.0	-56.28	280.44	-2.62	-58.90
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004719677	0	35	-1.0	-53.72	300.98	-0.20	-53.92
CC1CCOC1CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719678	0	38	-1.0	-57.77	318.43	-1.32	-59.09
CC1=CC=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)N1	REAL250004719679	0	32	-1.0	-54.90	292.38	-2.04	-56.94
CCCOCCCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719680	0	40	-1.0	-56.26	346.49	-1.10	-57.36
CN1N=CC(C#N)=C1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719681	0	32	-1.0	-53.88	310.45	-2.52	-56.40
CO[C@@H]1C[C@@]2(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C[C@@H]12	REAL250004719682	0	36	-1.0	-57.46	320.35	-1.76	-59.22
CC1(CC(=O)NCCC(=O)[N-]S(C)(=O)=O)CCCO1	REAL250004719683	0	38	-1.0	-53.94	315.21	-0.97	-54.91
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1CC2(CC2)C1	REAL250004719684	0	38	-1.0	-54.49	328.24	0.74	-53.75
CCC(C)CC(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719685	0	42	-1.0	-53.43	342.05	0.61	-52.82
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@H]1CC1(F)F	REAL250004719686	0	28	-1.0	-55.91	269.98	-1.74	-57.65
C[C@@H]1C[C@@]2(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C[C@@H]12	REAL250004719687	0	35	-1.0	-53.99	307.91	-0.09	-54.08
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@@H]1CCC(=O)O1	REAL250004719688	0	31	-1.0	-60.24	286.31	-1.45	-61.69
CS(=O)(=O)[N-]C(=O)CCNC(=O)C(F)C1CCC1	REAL250004719689	0	34	-1.0	-52.93	297.86	-0.67	-53.60
CS(=O)(=O)[N-]C(=O)CCNC(=O)C(F)C1CCOC1	REAL250004719690	0	35	-1.0	-52.74	305.64	-2.60	-55.34
CS(=O)(=O)[N-]C(=O)CCNC(=O)C12CC(C1)OC2	REAL250004719691	0	33	-1.0	-52.45	292.34	-2.94	-55.39
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@H]1C[C@H](N=[N+]=[N-])C1	REAL250004719692	0	33	-1.0	-51.18	304.80	-4.78	-55.96
C[C@H]1C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)[C@H]1C	REAL250004719693	0	34	-1.0	-52.49	288.66	-0.77	-53.26
CC(F)(F)[C@@H]1C[C@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719694	0	34	-1.0	-52.27	311.97	-0.39	-52.66
C[C@@H]1OCC[C@@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719695	0	35	-1.0	-55.24	298.56	-2.64	-57.88
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@@H]1CC1(F)F	REAL250004719696	0	28	-1.0	-53.84	271.48	-1.77	-55.61
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004719697	0	31	-1.0	-59.21	281.62	-1.01	-60.22
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(C#N)CC(=O)C1	REAL250004719698	0	31	-1.0	-51.12	296.29	-2.17	-53.29
CC(C)(C#N)CCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719699	0	37	-1.0	-59.85	323.98	-0.64	-60.49
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCN=[N+]=[N-]	REAL250004719700	0	29	-1.0	-51.20	278.11	-6.09	-57.29
CS(=O)(=O)[N-]C(=O)CCNC(=O)CCCN=[N+]=[N-]	REAL250004719701	0	32	-1.0	-56.22	299.58	-5.28	-61.50
CNC(=O)NC(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719702	0	36	-1.0	-54.02	321.05	-5.51	-59.53
CNC(=O)N[C@@H](C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719703	0	36	-1.0	-54.05	321.05	-5.51	-59.56
CNC(=O)N[C@H](C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719704	0	36	-1.0	-54.01	321.05	-5.51	-59.52
CC1(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C=CCCC1	REAL250004719705	0	38	-1.0	-52.98	317.04	0.24	-52.74
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(C2CCC2)CC1	REAL250004719706	0	38	-1.0	-54.66	318.17	0.55	-54.11
CC(C)(F)CCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719707	0	36	-1.0	-53.01	313.50	-0.62	-53.63
CS(=O)(=O)[N-]C(=O)CCNC(=O)CN1C=NC=N1	REAL250004719708	0	30	-1.0	-63.69	282.94	-0.86	-64.55
COCC(C)(O)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719709	0	38	-1.0	-59.51	327.25	-4.23	-63.74
C[NH+](C)[C@H]1C[C@H](C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719710	0	40	0.0	-72.52	333.24	-0.26	-72.78
CCC1=NOC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)C1	REAL250004719711	0	35	-1.0	-61.49	314.02	-1.19	-62.68
CCC1=CC=NC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004719712	0	36	-1.0	-54.41	323.54	-0.68	-55.09
CC1=C(C(=O)NCCC(=O)[N-]S(C)(=O)=O)SN=C1	REAL250004719713	0	30	-1.0	-50.69	288.40	-2.10	-52.79
CC(C)(CCC#N)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719714	0	37	-1.0	-60.62	321.48	-0.47	-61.09
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1(C#N)CC2CC2C1	REAL250004719715	0	36	-1.0	-50.34	314.94	-0.32	-50.66
C#CCOCC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719716	0	30	-1.0	-59.74	288.33	-1.85	-61.59
C#C[C@H]1C[C@H]1C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004719717	0	30	-1.0	-56.80	281.36	-0.76	-57.56
CS(=O)(=O)[N-]C(=O)CCNC(=O)[C@H]1CC(=O)N1	REAL250004719718	0	29	-1.0	-59.91	272.43	-6.36	-66.27
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=COC(Cl)=C1	REAL250004719719	0	28	-1.0	-54.60	283.80	-1.81	-56.41
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1C2C3CC1CC32	REAL250004719720	0	36	-1.0	-54.55	305.54	0.22	-54.33
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CC1CCC1	REAL250004719721	0	35	-1.0	-53.73	309.96	0.01	-53.72
CC1=CC(C(=O)NCCC(=O)[N-]S(C)(=O)=O)=CN1C	REAL250004719722	0	35	-1.0	-60.44	312.32	-0.34	-60.78
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=CN=NS1	REAL250004719723	0	29	-1.0	-57.93	286.73	-3.07	-61.00
CC(C)=CCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719724	0	40	-1.0	-60.40	335.33	1.84	-58.56
CCC(C)(C)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719725	0	42	-1.0	-59.52	333.91	1.81	-57.71
CC(C)=CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719726	0	37	-1.0	-59.47	314.48	1.08	-58.39
C[C@@H](C#N)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004719727	0	31	0.0	-19.28	293.10	0.95	-18.33
C[C@@H](C#N)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719728	0	31	-1.0	-54.91	282.23	-0.44	-55.35
C[C@@H](NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1CCC1	REAL250004719729	0	40	-1.0	-60.87	329.72	1.87	-59.00
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CC(F)(F)C1	REAL250004719730	0	34	-1.0	-57.15	300.37	0.80	-56.35
C[C@H](NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1CCC1	REAL250004719731	0	40	-1.0	-60.89	330.97	1.94	-58.95
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CCOC1	REAL250004719732	0	35	-1.0	-59.73	297.10	-1.36	-61.09
COC(C)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719733	0	37	-1.0	-60.38	316.17	-1.11	-61.49
CN(CCCCO)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719734	0	40	-1.0	-64.94	325.27	-1.15	-66.09
CC(C)(C(=O)[N-]C1=CN=NS1)C(=O)[N-]S(C)(=O)=O	REAL250004719735	0	28	-2.0	-105.12	274.91	-2.63	-107.75
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=CN=NS1	REAL250004719735	1	29	-1.0	-57.15	276.21	-1.53	-58.68
CN(C)C(=O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719736	0	37	-1.0	-58.40	318.20	-1.31	-59.71
C=CCCN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719737	0	37	-1.0	-63.58	305.17	1.98	-61.60
CC[C@@H](CO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719738	0	37	-1.0	-59.49	313.76	-2.41	-61.90
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=NNN=C1	REAL250004719739	0	30	-1.0	-54.90	269.97	-2.18	-57.08
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=CNN=N1	REAL250004719739	1	30	-1.0	-53.75	269.52	-2.05	-55.80
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCCCC1	REAL250004719740	0	37	-1.0	-46.30	289.49	0.56	-45.74
CCOCCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719741	0	37	-2.0	-130.91	330.10	-0.57	-131.48
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCCCO1	REAL250004719742	0	35	-1.0	-58.57	287.98	1.12	-57.45
C=CCN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004719743	0	34	0.0	-20.42	304.07	3.10	-17.32
C=CCN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719744	0	34	-1.0	-63.06	283.67	1.21	-61.85
C=C(C)CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004719745	0	34	0.0	-19.04	307.62	1.68	-17.36
C=C(C)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719746	0	34	-1.0	-59.35	296.72	0.30	-59.05
CC(C)(C(=O)[N-]OCCO)C(=O)[N-]S(C)(=O)=O	REAL250004719747	0	31	-2.0	-130.73	285.99	-3.91	-134.64
CCOC[C@H](C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719748	0	40	-1.0	-58.96	336.70	0.06	-58.90
CC(C)(O)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719749	0	40	-1.0	-63.54	332.18	-2.16	-65.70
C=CC(COC)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719750	0	38	-1.0	-58.76	324.44	-0.15	-58.91
C#CC(C)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004719751	0	32	0.0	-19.28	299.53	1.75	-17.53
C#CC(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719752	0	32	-1.0	-59.15	288.66	0.36	-58.79
C=CCCCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719753	0	40	-1.0	-60.44	339.61	1.98	-58.46
C#CCN(CC#N)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719754	0	33	-1.0	-62.90	294.15	1.62	-61.28
COCC(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719755	0	37	-1.0	-59.15	314.84	-0.90	-60.05
CCC1(O)CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004719756	0	38	-1.0	-54.54	316.36	-2.68	-57.22
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CCC2CC21	REAL250004719757	0	38	-1.0	-60.80	316.91	1.88	-58.92
COC[C@H](O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719758	0	38	-1.0	-59.37	328.39	-4.17	-63.54
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC#CCO	REAL250004719759	0	33	-1.0	-60.73	301.29	-2.79	-63.52
CC1=CCCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004719760	0	38	-1.0	-61.72	302.12	2.18	-59.54
CC[C@@H]1C[C@H]1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719761	0	37	-1.0	-60.05	315.19	1.39	-58.66
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@@H]1C[C@H]1C1CC1	REAL250004719762	0	38	-1.0	-60.43	325.99	2.19	-58.24
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1(F)CCC1	REAL250004719763	0	37	-1.0	-58.08	316.61	1.23	-56.85
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1(C#N)CC1	REAL250004719764	0	35	-1.0	-58.65	312.26	0.95	-57.70
C=CCC(CC)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719765	0	40	-1.0	-60.31	330.68	1.80	-58.51
CC(O)CCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719766	0	40	-1.0	-60.57	337.10	-1.86	-62.43
N#CCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004719767	0	31	0.0	-27.03	294.02	0.97	-26.06
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCC#N	REAL250004719768	0	31	-1.0	-66.03	283.16	-0.39	-66.42
C#CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C(C)C	REAL250004719769	0	38	-1.0	-58.50	319.78	1.69	-56.81
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)NCCF	REAL250004719770	0	30	0.0	-21.71	279.76	0.60	-21.11
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCF	REAL250004719771	0	30	-1.0	-61.32	268.89	-0.76	-62.08
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCCCO	REAL250004719772	0	37	-1.0	-63.12	316.72	-2.70	-65.82
CC1CN(C(=O)CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004719773	0	34	0.0	-21.07	301.91	2.71	-18.36
CC1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004719774	0	34	-1.0	-63.29	283.99	0.95	-62.34
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC(C)(C#N)C1	REAL250004719775	0	35	-1.0	-60.85	307.41	0.09	-60.76
COCC(CO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719776	0	38	-1.0	-58.91	323.41	-2.79	-61.70
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC(C)(C)C1	REAL250004719777	0	37	-1.0	-50.79	305.02	0.36	-50.43
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC(C)(O)C1	REAL250004719778	0	35	-1.0	-54.52	298.67	-3.58	-58.10
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC(O)C(N)=O	REAL250004719779	0	35	-1.0	-62.60	310.43	-6.15	-68.75
COCCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719780	0	34	-2.0	-130.02	308.24	-1.53	-131.55
CSCCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719781	0	34	-2.0	-125.61	319.35	0.42	-125.19
CC(C)(O)CO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719782	0	37	-2.0	-130.41	326.32	-2.47	-132.88
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCCCCO	REAL250004719783	0	40	-1.0	-61.70	338.22	-1.92	-63.62
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC(C)(O)C1	REAL250004719784	0	38	-1.0	-66.16	307.45	-1.81	-67.97
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CCSC1	REAL250004719785	0	35	-1.0	-61.59	306.72	0.88	-60.71
CC(=O)OCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719786	0	36	-1.0	-61.11	319.26	0.09	-61.02
C#CC(CCC)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719787	0	38	-1.0	-60.89	330.78	2.08	-58.81
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCC1(C)CC1	REAL250004719788	0	40	-1.0	-59.88	331.76	1.76	-58.12
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC[C@H](O)C1	REAL250004719789	0	38	-1.0	-45.39	300.58	-2.80	-48.19
C#CC(CC)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719790	0	35	-1.0	-61.32	309.28	1.31	-60.01
C#CCCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719791	0	35	-1.0	-60.18	311.08	1.16	-59.02
C#CCC(CC#C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719792	0	37	-1.0	-64.78	330.65	2.30	-62.48
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CCCOC1	REAL250004719793	0	38	-1.0	-62.95	315.50	-0.61	-63.56
C[C@@H](C[NH+](C)C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719794	0	42	0.0	-79.93	338.97	1.56	-78.37
COC(C)CN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719795	0	40	-1.0	-66.30	322.63	0.86	-65.44
CN(CCC(N)=O)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719796	0	37	-1.0	-67.30	308.95	-2.58	-69.88
COCCCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719797	0	37	-2.0	-127.61	329.79	-0.95	-128.56
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCCCN1	REAL250004719798	0	36	-1.0	-61.69	290.65	0.96	-60.73
CC1CCC1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719799	0	37	-1.0	-60.94	310.18	1.11	-59.83
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CCC1(C)C	REAL250004719800	0	40	-1.0	-60.44	325.93	1.89	-58.55
CCN(CCOC)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719801	0	40	-1.0	-62.43	316.23	0.74	-61.69
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1C2CC1COC2	REAL250004719802	0	36	-1.0	-67.78	293.93	-0.08	-67.86
COC(=O)N(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719803	0	35	-1.0	-60.63	312.36	-0.76	-61.39
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCCOC1	REAL250004719804	0	35	-1.0	-50.22	283.77	-1.42	-51.64
CC1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)CCO1	REAL250004719805	0	38	-1.0	-44.88	302.42	-1.12	-46.00
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@@H](CO)C(N)=O	REAL250004719806	0	35	-1.0	-69.86	308.63	-7.13	-76.99
COCCN(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719807	0	39	-1.0	-64.48	332.71	-0.95	-65.43
CO[C@H]1C[C@@H](NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004719808	0	38	-1.0	-59.57	322.61	-0.53	-60.10
CCC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C(C)O	REAL250004719809	0	40	-1.0	-61.92	326.14	-0.97	-62.89
C=CC(C)(C)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719810	0	40	-1.0	-59.51	328.34	1.72	-57.79
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC12COC2	REAL250004719811	0	36	-1.0	-53.57	304.16	-1.95	-55.52
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1CSC1	REAL250004719812	0	35	-1.0	-59.30	310.35	0.79	-58.51
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@@H]1COC[C@H]1O	REAL250004719813	0	36	-1.0	-63.89	308.88	-4.76	-68.65
C=CCO[N-]C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004719814	0	31	-1.0	-60.84	296.40	1.59	-59.25
C=CCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719815	0	31	-2.0	-126.71	287.52	-0.24	-126.95
CC(CC(N)=O)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719816	0	37	-1.0	-72.78	319.34	-2.97	-75.75
CC(C)(C(=O)[N-]OC1CCC1)C(=O)[N-]S(C)(=O)=O	REAL250004719817	0	34	-2.0	-128.18	301.96	0.59	-127.59
CC(C)(CO)O[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719818	0	37	-2.0	-125.39	323.13	-2.33	-127.72
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC[C@H]1CCCO1	REAL250004719819	0	38	-1.0	-60.11	319.41	-0.56	-60.67
COC(C)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719820	0	40	-1.0	-61.93	337.01	-0.30	-62.23
CC[C@@H]1C[C@H]1CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719821	0	40	-1.0	-59.83	336.63	2.11	-57.72
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC[C@H](F)C1	REAL250004719822	0	34	-1.0	-44.39	283.75	-0.01	-44.40
C=C(C)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719823	0	37	-1.0	-59.94	318.22	1.08	-58.86
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC(C)(CO)C1	REAL250004719824	0	38	-1.0	-51.94	316.57	-2.88	-54.82
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NN1C=CN=N1	REAL250004719825	0	30	-1.0	-53.05	270.55	-1.93	-54.98
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1C[C@@H](F)[C@@H](F)C1	REAL250004719826	0	34	-1.0	-42.93	292.15	-0.01	-42.94
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC[C@@H](F)C1	REAL250004719827	0	34	-1.0	-61.56	282.08	1.06	-60.50
C[C@@H](NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004719828	0	37	-1.0	-60.62	312.69	1.36	-59.26
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC1C1CC1	REAL250004719829	0	38	-1.0	-52.50	319.17	1.39	-51.11
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC=CC1CC1	REAL250004719830	0	38	-1.0	-59.39	328.79	2.09	-57.30
CC(F)(F)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719831	0	33	-1.0	-56.91	296.11	0.09	-56.82
CCC1(C)CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004719832	0	40	-1.0	-51.74	323.75	1.00	-50.74
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CC(=O)C1	REAL250004719833	0	33	-1.0	-59.35	291.82	-0.36	-59.71
CCC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C(N)=O	REAL250004719834	0	37	-1.0	-67.49	318.53	-2.92	-70.41
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCCCF	REAL250004719835	0	36	-1.0	-61.93	311.89	0.78	-61.15
COCC1CCN1C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719836	0	38	-1.0	-65.82	313.12	0.16	-65.66
CC[C@H](O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719837	0	37	-1.0	-58.87	315.53	-2.64	-61.51
C=C=CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004719838	0	32	0.0	-20.16	300.16	1.73	-18.43
C=C=CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719839	0	32	-1.0	-59.98	289.29	0.35	-59.63
CCN(CC(C)=O)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719840	0	38	-1.0	-70.02	310.62	1.75	-68.27
CCC1CCN1C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719841	0	37	-1.0	-63.85	299.71	1.57	-62.28
CC(C)(C(=O)[N-]OCC1CC1)C(=O)[N-]S(C)(=O)=O	REAL250004719842	0	34	-2.0	-128.04	306.29	0.76	-127.28
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC(O)(CO)C1	REAL250004719843	0	36	-1.0	-58.66	309.22	-6.33	-64.99
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCOCCN1	REAL250004719844	0	37	-1.0	-63.78	295.17	-0.68	-64.46
CC(C)(C(=O)[N-]OCCC1CC1)C(=O)[N-]S(C)(=O)=O	REAL250004719845	0	37	-2.0	-127.35	327.74	1.55	-125.80
CCC=CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719846	0	37	-1.0	-59.42	317.88	1.27	-58.15
C[C@@H](O)CN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719847	0	37	-1.0	-62.32	299.86	-1.25	-63.57
CCOC1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004719848	0	38	-1.0	-47.09	321.76	-0.83	-47.92
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CC(C)(F)C1	REAL250004719849	0	37	-1.0	-63.76	316.68	1.20	-62.56
CC(C)O[N-]C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004719850	0	33	-1.0	-60.53	304.63	1.77	-58.76
CC(C)O[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719851	0	33	-2.0	-126.68	295.76	-0.07	-126.75
C#CC(CO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719852	0	33	-1.0	-62.32	298.98	-2.89	-65.21
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC(C#N)C1	REAL250004719853	0	32	-1.0	-61.70	286.45	-0.41	-62.11
CCC(C)CO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719854	0	39	-2.0	-128.16	334.45	1.29	-126.87
CC1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1C	REAL250004719855	0	37	-1.0	-63.24	304.76	1.52	-61.72
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC(C2CC2)C1	REAL250004719856	0	38	-1.0	-62.12	316.62	2.49	-59.63
C[C@@H](CF)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719857	0	33	-1.0	-62.37	289.41	0.04	-62.33
CN1C=NC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)=N1	REAL250004719858	0	33	-1.0	-66.82	295.64	3.00	-63.82
C[C@H](NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004719859	0	37	-1.0	-60.67	312.70	1.36	-59.31
CC#CCN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719860	0	35	-1.0	-63.73	298.87	2.11	-61.62
C[C@H]1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)CCO1	REAL250004719861	0	38	-1.0	-60.38	303.89	0.01	-60.37
CC(F)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719862	0	36	-1.0	-62.43	311.16	0.71	-61.72
C#CCC(CO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719863	0	36	-1.0	-60.52	320.04	-2.00	-62.52
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@@H]1COC(=O)C1	REAL250004719864	0	34	-1.0	-58.06	299.61	-0.26	-58.32
CCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)[C@@H](C)CO	REAL250004719865	0	40	-1.0	-63.81	309.43	-1.09	-64.90
COC[C@H](CO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719866	0	38	-1.0	-58.92	323.41	-2.79	-61.71
CC(CF)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719867	0	33	-1.0	-62.35	289.41	0.04	-62.31
CNC(=O)[C@H](C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719868	0	37	-1.0	-59.52	319.35	-2.42	-61.94
CCC(CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)OC	REAL250004719869	0	40	-1.0	-59.95	335.15	-0.19	-60.14
CC(C)(C(=O)[N-]OCC=CCl)C(=O)[N-]S(C)(=O)=O	REAL250004719870	0	31	-2.0	-123.69	304.41	0.37	-123.32
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)N1CC=CC1	REAL250004719871	0	32	0.0	-20.75	289.21	2.73	-18.02
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC=CC1	REAL250004719872	0	32	-1.0	-62.47	267.81	0.87	-61.60
CC(O)CN(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719873	0	39	-1.0	-66.50	327.03	-2.11	-68.61
CC(=O)C1(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)CC1	REAL250004719874	0	36	-1.0	-60.65	311.63	0.22	-60.43
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1COCO1	REAL250004719875	0	36	-1.0	-61.28	309.78	-2.24	-63.52
CCC1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004719876	0	37	-1.0	-62.59	305.80	1.64	-60.95
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@@H]1CCC[C@H]1O	REAL250004719877	0	38	-1.0	-64.63	318.13	-2.20	-66.83
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)NC1CCC1	REAL250004719878	0	34	0.0	-19.95	300.05	1.89	-18.06
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CCC1	REAL250004719879	0	34	-1.0	-60.55	289.04	0.56	-59.99
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NNC1=CC=CC=C1	REAL250004719880	0	36	-1.0	-58.25	313.03	1.54	-56.71
CC(C)[C@@H]1C[C@H]1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719881	0	40	-1.0	-60.26	334.26	1.92	-58.34
CCC(O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719882	0	37	-1.0	-58.74	315.23	-2.58	-61.32
CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C(F)F	REAL250004719883	0	33	-1.0	-57.56	293.94	0.14	-57.42
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@H]1CC1(C)C	REAL250004719884	0	37	-1.0	-60.10	312.16	1.29	-58.81
C[NH+](C)CCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719885	0	39	-1.0	-105.49	331.50	0.58	-104.91
C=C(CC)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719886	0	37	-1.0	-59.29	318.21	1.06	-58.23
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC(CO)C1	REAL250004719887	0	38	-1.0	-49.32	309.99	-3.02	-52.34
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1CC12CC2	REAL250004719888	0	38	-1.0	-60.24	326.33	2.15	-58.09
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1CC1(F)F	REAL250004719889	0	34	-1.0	-61.45	305.89	0.81	-60.64
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@H]1C[C@@](C)(O)C1	REAL250004719890	0	38	-1.0	-59.76	320.14	-2.32	-62.08
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CC2CC2C1	REAL250004719891	0	38	-1.0	-61.41	315.05	1.83	-59.58
CN(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004719892	0	36	-1.0	-60.72	306.04	0.92	-59.80
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CC12CC2	REAL250004719893	0	35	-1.0	-59.96	304.90	1.44	-58.52
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=NNC=C1C#N	REAL250004719894	0	32	-1.0	-64.87	298.98	-0.01	-64.88
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@H]1CCOC1=O	REAL250004719895	0	34	-1.0	-71.43	299.42	-0.34	-71.77
C[C@@H](CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)[NH+](C)C	REAL250004719896	0	42	0.0	-79.96	330.44	1.00	-78.96
CCCO[N-]C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004719897	0	33	-1.0	-60.72	304.99	1.80	-58.92
CCCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719898	0	33	-2.0	-126.64	296.12	-0.02	-126.66
CCN(CCO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719899	0	39	-1.0	-61.82	326.12	-1.90	-63.72
CC(CO)N(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719900	0	39	-1.0	-64.82	320.89	-2.06	-66.88
CCON(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C(C)C	REAL250004719901	0	40	-1.0	-57.31	319.96	2.08	-55.23
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCCC1CC1	REAL250004719902	0	40	-1.0	-60.10	336.92	2.20	-57.90
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@@H]1CC[C@H](O)C1	REAL250004719903	0	38	-1.0	-60.14	317.59	-2.12	-62.26
COCC1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004719904	0	38	-1.0	-53.40	320.98	-1.06	-54.46
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=CSN=C1	REAL250004719905	0	30	-1.0	-58.27	280.96	-0.47	-58.74
CON(C)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719906	0	39	-1.0	-59.38	331.54	-1.76	-61.14
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC[C@@H](O)C1	REAL250004719907	0	38	-1.0	-60.59	300.72	-1.83	-62.42
CC1=NOC=C1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719908	0	33	-1.0	-56.97	292.70	-0.13	-57.10
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCCC2CC21	REAL250004719909	0	38	-1.0	-61.55	300.35	2.17	-59.38
C=CC(C)O[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719910	0	34	-2.0	-126.77	308.54	0.48	-126.29
C=C(C)CO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719911	0	34	-2.0	-128.86	306.94	0.44	-128.42
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC(CO)CCF	REAL250004719912	0	37	-1.0	-58.20	320.36	-2.27	-60.47
CC1CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)CO1	REAL250004719913	0	38	-1.0	-60.85	318.71	-0.59	-61.44
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CC=CC1	REAL250004719914	0	35	-1.0	-59.78	298.75	1.10	-58.68
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCCC(F)C1	REAL250004719915	0	37	-1.0	-44.83	297.16	0.46	-44.37
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC2CCC2C1	REAL250004719916	0	38	-1.0	-62.35	300.04	2.04	-60.31
CCNC(=O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719917	0	37	-1.0	-58.20	321.27	-2.41	-60.61
C=CCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004719918	0	34	0.0	-19.89	307.48	1.78	-18.11
C=CCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719919	0	34	-1.0	-59.94	296.61	0.42	-59.52
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1C=CCC1	REAL250004719920	0	35	-1.0	-62.48	298.70	1.07	-61.41
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1CCCO1	REAL250004719921	0	38	-1.0	-60.37	319.36	-0.61	-60.98
CO[C@@H](C)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719922	0	37	-1.0	-60.36	316.17	-1.11	-61.47
CC(C)(F)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719923	0	39	-1.0	-62.89	327.83	1.16	-61.73
CCC(C)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719924	0	42	-1.0	-60.13	341.10	1.81	-58.32
CO[C@H](C)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719925	0	37	-1.0	-60.25	315.87	-1.04	-61.29
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC=CCO	REAL250004719926	0	35	-1.0	-62.08	307.89	-2.85	-64.93
C=C1CN(C(=O)CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004719927	0	32	0.0	-21.18	294.45	2.53	-18.65
C=C1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004719928	0	32	-1.0	-62.88	277.01	0.75	-62.13
C#CCO[N-]C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004719929	0	29	-1.0	-61.67	289.28	1.54	-60.13
C#CCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719930	0	29	-2.0	-127.83	280.41	-0.29	-128.12
CSCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719931	0	34	-1.0	-61.74	307.04	0.32	-61.42
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NN1CCOC1=O	REAL250004719932	0	33	-1.0	-71.94	296.42	-1.21	-73.15
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1CC=CC1	REAL250004719933	0	38	-1.0	-59.57	319.76	1.65	-57.92
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1NC2CCC1C2	REAL250004719934	0	37	-1.0	-64.07	298.53	1.41	-62.66
CCC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004719935	0	40	-1.0	-60.05	328.28	1.94	-58.11
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=CC=NO1	REAL250004719936	0	30	-1.0	-65.37	273.22	-0.48	-65.85
CC(C)(C(=O)[N-]C1=CC=NO1)C(=O)[N-]S(C)(=O)=O	REAL250004719936	1	29	-2.0	-118.36	271.92	-2.16	-120.52
CN1N=NC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)=N1	REAL250004719937	0	32	-1.0	-65.06	290.60	0.18	-64.88
CC(C)(C(=O)[N-]C1=NN=CO1)C(=O)[N-]S(C)(=O)=O	REAL250004719938	0	28	-2.0	-122.41	266.81	-6.56	-128.97
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=NN=CO1	REAL250004719938	1	29	-1.0	-66.93	268.10	-4.88	-71.81
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=CCCC1	REAL250004719939	0	38	-1.0	-59.14	321.31	1.76	-57.38
C=C(C)CN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719940	0	37	-1.0	-62.70	303.38	1.82	-60.88
CC(C)(C(=O)[N-]OCC1CCC1)C(=O)[N-]S(C)(=O)=O	REAL250004719941	0	37	-2.0	-128.63	322.86	1.30	-127.33
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CC(C)(C)C1	REAL250004719942	0	40	-1.0	-60.79	325.62	2.19	-58.60
CO[C@@]1(C)C[C@H]1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719943	0	38	-1.0	-59.50	321.90	-0.47	-59.97
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC2CC1(C)C2	REAL250004719944	0	38	-1.0	-51.76	306.01	1.02	-50.74
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC2CC2C1	REAL250004719945	0	38	-1.0	-47.72	298.90	1.04	-46.68
C=C[C@H](CO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719946	0	35	-1.0	-59.14	306.27	-2.86	-62.00
C[C@H](O)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719947	0	37	-1.0	-63.38	315.61	-2.65	-66.03
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC(C#N)C1	REAL250004719948	0	35	-1.0	-64.15	295.53	1.22	-62.93
CC1CC(CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004719949	0	40	-1.0	-59.74	330.27	1.77	-57.97
C=CCOCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719950	0	38	-1.0	-60.56	330.66	-0.27	-60.83
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CC(CO)C1	REAL250004719951	0	38	-1.0	-62.24	321.32	-2.17	-64.41
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@H]1CCNC1=O	REAL250004719952	0	35	-1.0	-73.54	303.42	-3.11	-76.65
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC2CC2C1	REAL250004719953	0	35	-1.0	-49.99	290.14	0.48	-49.51
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1C[C@H](O)[C@@H](O)C1	REAL250004719954	0	36	-1.0	-49.74	301.75	-7.00	-56.74
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCOCCF	REAL250004719955	0	37	-1.0	-63.42	324.34	-0.70	-64.12
CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1=N[N-]N=N1	REAL250004719956	0	31	-2.0	-97.68	267.82	-0.28	-97.96
CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1=NN=N[N-]1	REAL250004719956	1	31	-2.0	-97.70	267.67	-0.26	-97.96
CC1=NNN=C1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719957	0	33	-1.0	-64.98	293.65	-1.28	-66.26
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1N=CC(C#N)=C1N	REAL250004719958	0	32	-1.0	-51.77	292.25	0.40	-51.37
C=CCCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719959	0	34	-2.0	-126.78	308.93	0.54	-126.24
CC(O)C(O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719960	0	38	-1.0	-61.38	324.30	-5.53	-66.91
CC(C)OCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719961	0	40	-1.0	-60.29	338.03	-0.10	-60.39
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)NC1COC1	REAL250004719962	0	32	0.0	-20.98	290.70	-1.06	-22.04
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1COC1	REAL250004719963	0	32	-1.0	-60.19	279.80	-2.41	-62.60
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=CC=NS1	REAL250004719964	0	30	-1.0	-60.74	281.17	-0.34	-61.08
CO[C@H]1C[C@H](NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004719965	0	38	-1.0	-64.81	322.55	-0.51	-65.32
C[C@@H]1C[C@H]1NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004719966	0	34	0.0	-19.73	304.67	2.01	-17.72
C[C@@H]1C[C@H]1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719967	0	34	-1.0	-60.26	293.80	0.62	-59.64
C#CC1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004719968	0	33	-1.0	-53.94	292.88	0.38	-53.56
CC(C)(F)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719969	0	36	-1.0	-58.54	308.30	0.71	-57.83
C[C@@H]1C[C@H]1NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004719970	0	34	0.0	-19.73	304.67	2.01	-17.72
C[C@@H]1C[C@H]1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719971	0	34	-1.0	-60.26	293.80	0.62	-59.64
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CC2(CC2)C1	REAL250004719972	0	38	-1.0	-60.53	321.55	1.89	-58.64
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@@H]1COC[C@@H]1O	REAL250004719973	0	36	-1.0	-60.46	306.37	-4.38	-64.84
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC12CC1(C)C2	REAL250004719974	0	38	-1.0	-59.27	325.93	2.07	-57.20
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1CC(O)C1	REAL250004719975	0	38	-1.0	-63.12	321.95	-2.25	-65.37
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC[C@H]1C[C@@H](O)C1	REAL250004719976	0	38	-1.0	-63.16	321.94	-2.25	-65.41
CC(C)(C(=O)N=S(C)(C)=O)C(=O)[N-]S(C)(=O)=O	REAL250004719977	0	32	-1.0	-81.29	291.94	-2.27	-83.56
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@H]1C[C@@H](CO)C1	REAL250004719978	0	38	-1.0	-63.86	321.42	-2.21	-66.07
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=CNN=C1	REAL250004719979	0	31	-1.0	-65.00	275.38	-1.75	-66.75
CN1C=C(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004719980	0	34	-1.0	-66.45	298.35	-0.43	-66.88
CCON(CC)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719981	0	37	-1.0	-58.05	304.98	1.59	-56.46
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC(C(N)=O)C1	REAL250004719982	0	35	-1.0	-48.01	303.47	-4.09	-52.10
C[C@H](O)C1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004719983	0	38	-1.0	-50.13	319.53	-2.74	-52.87
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@H]1CCC[C@H]1O	REAL250004719984	0	38	-1.0	-61.61	315.27	-1.66	-63.27
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1=NSC=C1	REAL250004719985	0	30	-1.0	-68.33	282.36	0.68	-67.65
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC(O)CC1	REAL250004719986	0	38	-1.0	-63.67	302.26	-1.69	-65.36
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1CCS1	REAL250004719987	0	35	-1.0	-61.20	310.66	0.88	-60.32
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC2C=CC1C2	REAL250004719988	0	36	-1.0	-63.06	292.16	2.13	-60.93
COC[C@H](C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719989	0	37	-1.0	-59.18	314.85	-0.90	-60.08
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC(CF)C1	REAL250004719990	0	37	-1.0	-47.02	304.36	0.66	-46.36
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC(F)CC1	REAL250004719991	0	37	-1.0	-61.50	297.54	1.73	-59.77
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC2CC2(O)C1	REAL250004719992	0	36	-1.0	-54.35	301.82	-3.03	-57.38
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1C=CCC1	REAL250004719993	0	38	-1.0	-59.69	319.73	1.73	-57.96
C#CC1(F)CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004719994	0	33	-1.0	-60.97	296.78	1.55	-59.42
C[C@H]1C[C@@H]1NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004719995	0	34	0.0	-19.74	304.66	2.01	-17.73
C[C@H]1C[C@@H]1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719996	0	34	-1.0	-60.26	293.79	0.62	-59.64
C=CC=CCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004719997	0	38	-1.0	-60.70	331.86	1.85	-58.85
CC1=CN=C(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)O1	REAL250004719998	0	33	-1.0	-64.44	295.31	-1.36	-65.80
CC1=CN=C([N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)O1	REAL250004719998	1	32	-2.0	-125.15	294.01	-3.06	-128.21
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCC1CCC1	REAL250004719999	0	40	-1.0	-60.14	332.03	1.95	-58.19
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC[C@H]1C[C@H](O)C1	REAL250004720000	0	38	-1.0	-60.79	321.89	-2.25	-63.04
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC12CCC2	REAL250004720001	0	38	-1.0	-66.72	310.75	1.96	-64.76
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CC12CCC2	REAL250004720002	0	38	-1.0	-60.08	321.78	1.92	-58.16
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC2(CC2)C1	REAL250004720003	0	35	-1.0	-51.21	298.69	0.62	-50.59
CC1CCC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004720004	0	40	-1.0	-60.62	327.19	1.78	-58.84
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC=C(N)N1	REAL250004720005	0	33	-1.0	-60.37	280.65	-0.90	-61.27
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCOC1CC1	REAL250004720006	0	38	-1.0	-60.68	328.12	-0.07	-60.75
CN(CCCF)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720007	0	36	-1.0	-63.83	298.94	1.55	-62.28
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCOCN1	REAL250004720008	0	34	-1.0	-59.54	282.06	-1.79	-61.33
CCN(OC)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004720009	0	34	0.0	-17.51	303.91	2.28	-15.23
CCN(OC)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720010	0	34	-1.0	-58.36	284.07	0.73	-57.63
C[N@@H+]1CCC1CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720011	0	40	0.0	-80.88	321.41	1.12	-79.76
C[N@H+]1CCC1CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720011	1	40	0.0	-80.84	321.38	1.13	-79.71
CN1CCC1CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720011	1	39	-1.0	-60.48	324.49	-2.38	-62.86
CCS(C)(=O)=NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720012	0	35	-1.0	-79.82	312.41	-1.39	-81.21
CC1COCC1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720013	0	38	-1.0	-60.42	313.24	-0.42	-60.84
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CSC1	REAL250004720014	0	32	-1.0	-59.45	288.96	0.01	-59.44
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@H]1C[C@H](CO)C1	REAL250004720015	0	38	-1.0	-62.23	321.27	-2.17	-64.40
CC(=O)C1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004720016	0	36	-1.0	-66.40	307.75	0.78	-65.62
C#CC1(CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)CC1	REAL250004720017	0	36	-1.0	-59.15	318.70	1.80	-57.35
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCCSC1	REAL250004720018	0	35	-1.0	-49.49	291.79	0.23	-49.26
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC1CO	REAL250004720019	0	35	-1.0	-65.27	291.12	-2.33	-67.60
CN1N=NC=C1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720020	0	33	-1.0	-61.59	291.74	-0.88	-62.47
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC(=O)N1	REAL250004720021	0	32	-1.0	-56.24	275.08	-1.09	-57.33
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1C[C@@H]2CC[C@@H]2C1	REAL250004720022	0	38	-1.0	-62.41	300.07	2.20	-60.21
CO[N-]C(=O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720023	0	34	-2.0	-106.23	309.74	-2.84	-109.07
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@@H]1CC[C@H]1O	REAL250004720024	0	35	-1.0	-64.13	300.37	-2.85	-66.98
CCC1(C)CC1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720025	0	40	-1.0	-59.90	329.23	1.90	-58.00
CC1CCOCN1C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720026	0	38	-1.0	-59.90	297.22	-0.72	-60.62
CN(CC1CCC1)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720027	0	40	-1.0	-63.02	316.97	2.63	-60.39
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC[C@@H](O)CO	REAL250004720028	0	35	-1.0	-60.11	306.14	-6.54	-66.65
CCCC(=O)NNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720029	0	37	-1.0	-56.40	321.13	-0.73	-57.13
CC(O)CO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720030	0	34	-2.0	-129.42	307.11	-3.10	-132.52
CCC(O)C(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720031	0	40	-1.0	-59.54	329.40	-1.72	-61.26
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=NON=C1	REAL250004720032	0	32	-1.0	-58.50	293.85	-1.89	-60.39
CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1COC1	REAL250004720033	0	35	-1.0	-59.34	282.51	-1.40	-60.74
C#CCN(CCO)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720034	0	36	-1.0	-59.91	303.46	-1.23	-61.14
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1(F)CC1	REAL250004720035	0	34	-1.0	-57.56	299.53	0.76	-56.80
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC1C(N)=O	REAL250004720036	0	35	-1.0	-72.58	300.34	-2.78	-75.36
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1C[C@@H]2C[C@]2(C)C1	REAL250004720037	0	38	-1.0	-62.34	308.80	2.22	-60.12
CC(C)(C(=O)[N-]OCCF)C(=O)[N-]S(C)(=O)=O	REAL250004720038	0	30	-2.0	-127.48	281.20	-0.68	-128.16
C#CC1(O)CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004720039	0	34	-1.0	-65.45	301.53	-2.00	-67.45
C#CC1CCCN1C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720040	0	36	-1.0	-49.98	304.59	0.97	-49.01
CCO[C@@H]1C[C@H]1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720041	0	38	-1.0	-63.26	327.98	-0.15	-63.41
CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1CSC1	REAL250004720042	0	35	-1.0	-61.30	292.61	1.14	-60.16
CC(F)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720043	0	33	-1.0	-59.17	289.96	-0.03	-59.20
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC=CCl	REAL250004720044	0	31	-1.0	-57.72	291.99	0.25	-57.47
COC[C@@H](O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720045	0	38	-1.0	-59.31	328.09	-4.11	-63.42
C=C1CCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004720046	0	35	-1.0	-50.00	292.24	0.14	-49.86
CCCCN(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720047	0	41	-1.0	-61.91	342.45	1.51	-60.40
C=CCN(CCC)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720048	0	40	-1.0	-61.58	321.16	2.78	-58.80
C=C1CC(CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004720049	0	38	-1.0	-60.78	323.59	1.65	-59.13
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CNC(=O)C1	REAL250004720050	0	32	-1.0	-46.96	274.39	-3.57	-50.53
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CC12CCC2	REAL250004720051	0	38	-1.0	-60.08	321.78	1.92	-58.16
C[C@@H]1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C[C@H]1O	REAL250004720052	0	38	-1.0	-47.56	310.89	-3.14	-50.70
CC(CC1CC1)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720053	0	40	-1.0	-61.00	335.68	2.27	-58.73
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1C[C@H]2OCC[C@H]21	REAL250004720054	0	36	-1.0	-65.23	297.03	-0.23	-65.46
COC(CO)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720055	0	38	-1.0	-64.76	326.23	-4.15	-68.91
C[C@H](C[NH+](C)C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720056	0	42	0.0	-79.98	338.97	1.56	-78.42
CC(=O)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720057	0	35	-1.0	-69.46	306.89	-0.25	-69.71
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1CC(=O)C1	REAL250004720058	0	36	-1.0	-61.57	313.28	0.25	-61.32
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCOCCO1	REAL250004720059	0	36	-1.0	-58.30	295.99	0.04	-58.26
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1C[C@@H](O)[C@H](F)C1	REAL250004720060	0	35	-1.0	-48.93	296.76	-3.62	-52.55
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC(O)C1	REAL250004720061	0	35	-1.0	-64.54	286.99	-2.44	-66.98
N#CCO[N-]C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004720062	0	28	-1.0	-55.43	282.85	0.77	-54.66
CC(C)(C(=O)[N-]OCC#N)C(=O)[N-]S(C)(=O)=O	REAL250004720063	0	28	-2.0	-120.14	273.98	-1.05	-121.19
COC(CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)OC	REAL250004720064	0	38	-1.0	-59.76	320.85	-1.84	-61.60
CN(CC1(O)CC1)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720065	0	38	-1.0	-61.90	309.21	-0.56	-62.46
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC(O)CF	REAL250004720066	0	34	-1.0	-59.10	301.35	-3.32	-62.42
CC(C)CCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720067	0	39	-2.0	-127.53	335.19	1.27	-126.26
C[C@H](CF)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720068	0	33	-1.0	-62.36	289.41	0.04	-62.32
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CC(F)C1	REAL250004720069	0	34	-1.0	-64.15	295.79	0.60	-63.55
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC#CC1CC1	REAL250004720070	0	36	-1.0	-58.17	321.84	2.13	-56.04
CN(O)C(=O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720071	0	35	-1.0	-57.25	309.19	-3.71	-60.96
C=CCCCN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720072	0	40	-1.0	-62.94	326.66	2.76	-60.18
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1CC(F)C1	REAL250004720073	0	37	-1.0	-59.30	317.13	1.26	-58.04
CCC1(F)CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004720074	0	37	-1.0	-56.13	314.16	0.57	-55.56
C#CC1CCN1C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720075	0	33	-1.0	-53.62	292.49	0.28	-53.34
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC2(CC2)CO1	REAL250004720076	0	36	-1.0	-58.85	305.73	1.63	-57.22
CC[N@H+](C)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720077	0	42	0.0	-78.64	337.98	1.06	-77.58
CC[N@@H+](C)CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720077	1	42	0.0	-78.66	337.98	1.06	-77.60
CON(CCCO)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720078	0	38	-1.0	-62.15	316.99	-1.85	-64.00
COCC(F)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720079	0	37	-1.0	-60.46	322.31	-0.87	-61.33
CC(C)[C@H](CO)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720080	0	40	-1.0	-59.34	330.35	-1.80	-61.14
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC2CC1C2	REAL250004720081	0	35	-1.0	-64.43	285.15	1.59	-62.84
C=C1CON(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004720082	0	33	-1.0	-58.47	287.31	0.81	-57.66
CO[C@@H]1CC[C@H]1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720083	0	38	-1.0	-63.40	322.63	-0.54	-63.94
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@@H]1COC[C@@H]1F	REAL250004720084	0	35	-1.0	-57.77	301.76	-1.15	-58.92
C=C1COCC1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720085	0	36	-1.0	-60.23	310.98	-0.92	-61.15
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC(C)(O)CO1	REAL250004720086	0	36	-1.0	-61.68	305.37	-2.45	-64.13
CCSCCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720087	0	37	-1.0	-61.91	328.50	1.20	-60.71
C[C@@H]1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C[C@@H]1F	REAL250004720088	0	37	-1.0	-54.56	304.98	0.42	-54.14
CN(CC(O)CF)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720089	0	37	-1.0	-65.98	307.32	-1.61	-67.59
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CCNC1=O	REAL250004720090	0	35	-1.0	-73.22	303.38	-3.11	-76.33
CC=CCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004720091	0	34	0.0	-19.39	307.69	1.88	-17.51
CC=CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720092	0	34	-1.0	-59.52	296.82	0.51	-59.01
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCCC(=O)C1	REAL250004720093	0	36	-1.0	-57.17	295.84	-0.50	-57.67
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@@H]1C[C@H]1CF	REAL250004720094	0	34	-1.0	-58.74	300.39	0.75	-57.99
CC(C)C[C@@H](C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720095	0	42	-1.0	-60.93	342.26	2.15	-58.78
CSC1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004720096	0	35	-1.0	-47.35	310.52	0.29	-47.06
C#CC1CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004720097	0	36	-1.0	-60.49	315.97	1.69	-58.80
CCC(CO)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720098	0	40	-1.0	-59.54	331.45	-2.01	-61.55
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)N[C@@H]1C[C@@H]1F	REAL250004720099	0	31	0.0	-19.12	289.38	1.47	-17.65
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@@H]1C[C@@H]1F	REAL250004720100	0	31	-1.0	-58.54	278.51	0.08	-58.46
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1(C)COC1	REAL250004720101	0	38	-1.0	-59.41	318.79	-0.93	-60.34
CC(C)C[C@H](C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720102	0	42	-1.0	-60.94	342.26	2.15	-58.79
CN1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)CC1=O	REAL250004720103	0	35	-1.0	-56.79	294.39	-0.24	-57.03
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC2(C1)N=N2	REAL250004720104	0	34	-1.0	-57.13	288.28	-4.33	-61.46
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC[C@@H](O)CO	REAL250004720105	0	38	-1.0	-67.21	326.98	-5.74	-72.95
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@@H]1CC[C@@]1(C)O	REAL250004720106	0	38	-1.0	-64.20	317.70	-1.99	-66.19
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC2(C1)N=N2	REAL250004720107	0	31	-1.0	-59.25	276.13	-4.81	-64.06
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=NOCC1	REAL250004720108	0	35	-1.0	-57.92	305.93	-1.07	-58.99
CC[C@@H](COC)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720109	0	40	-1.0	-58.38	328.88	-0.43	-58.81
CCC(CC)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720110	0	42	-1.0	-59.80	335.23	1.84	-57.96
COC1CCN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004720111	0	38	-1.0	-62.69	308.97	-0.06	-62.75
CC[C@H](COC)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720112	0	40	-1.0	-58.38	328.88	-0.43	-58.81
CCCC=CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720113	0	40	-1.0	-59.47	339.38	2.05	-57.42
CCCCO[N-]C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720114	0	36	-2.0	-126.99	317.62	0.76	-126.23
C[C@H](CC1CC1)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720115	0	40	-1.0	-60.84	335.16	2.39	-58.45
CC=CC=CCNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720116	0	38	-1.0	-59.72	332.08	1.94	-57.78
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CC2(C1)N=N2	REAL250004720117	0	34	-1.0	-59.85	302.07	-4.51	-64.36
CCOC[C@@H](C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720118	0	40	-1.0	-58.99	336.70	0.06	-58.93
C#CCN(CCF)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720119	0	35	-1.0	-61.35	301.07	2.14	-59.21
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC12CC(C1)C2	REAL250004720120	0	38	-1.0	-59.02	318.84	1.85	-57.17
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1C[C@@H](O)[C@H](O)C1	REAL250004720121	0	36	-1.0	-62.31	298.14	-5.82	-68.13
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CCC1C(F)F	REAL250004720122	0	34	-1.0	-66.51	292.11	1.12	-65.39
C=CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004720123	0	38	-1.0	-59.85	322.87	1.80	-58.05
C=C1CC(N(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004720124	0	38	-1.0	-60.80	305.15	1.93	-58.87
COC(=O)C(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720125	0	36	-1.0	-56.69	316.33	0.03	-56.66
CN1C=CN=C1NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720126	0	34	-1.0	-71.06	298.56	3.06	-68.00
C[C@@H]1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C[C@H]1O	REAL250004720127	0	38	-1.0	-47.56	310.89	-3.14	-50.70
C[C@@H]1CCCN1C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720128	0	37	-1.0	-50.14	297.22	0.49	-49.65
C=C1CC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004720129	0	35	-1.0	-60.39	302.71	1.03	-59.36
CCCCC(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720130	0	42	-1.0	-60.77	346.55	2.40	-58.37
CCC(C)(O)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720131	0	40	-1.0	-58.54	329.24	-1.94	-60.48
C#CCCN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720132	0	35	-1.0	-63.54	298.13	1.94	-61.60
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CCC1=O	REAL250004720133	0	33	-1.0	-66.79	291.84	-0.42	-67.21
CON=C1CN(C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C1	REAL250004720134	0	35	-1.0	-62.68	306.55	-0.39	-63.07
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCCCCF	REAL250004720135	0	39	-1.0	-60.80	333.39	1.56	-59.24
CN1C=NC(NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004720136	0	34	-1.0	-60.94	297.48	2.05	-58.89
C=C1CC1CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720137	0	35	-1.0	-59.89	307.56	1.23	-58.66
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1C2CCC12	REAL250004720138	0	38	-1.0	-60.56	317.91	1.91	-58.65
C[C@H](NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C(F)F	REAL250004720139	0	33	-1.0	-61.39	295.00	0.12	-61.27
CCCCC(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720140	0	42	-1.0	-60.77	346.55	2.40	-58.37
CCC(O)CN(C)C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720141	0	40	-1.0	-64.00	322.03	-0.99	-64.99
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N1CC(CCF)C1	REAL250004720142	0	37	-1.0	-49.04	315.39	0.78	-48.26
C[C@H]1CCCN1C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720143	0	37	-1.0	-50.42	296.79	0.39	-50.03
C[C@H]1CCCN1C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720144	0	37	-1.0	-50.42	296.79	0.39	-50.03
CO[C@@H](C)[C@H](C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720145	0	40	-1.0	-58.89	333.58	0.08	-58.81
CO[C@H](C)[C@@H](C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720146	0	40	-1.0	-58.85	332.99	0.10	-58.75
CC1CC(CO)N1C(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720147	0	38	-1.0	-65.99	299.58	-1.97	-67.96
CO[C@@H](CO)CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720148	0	38	-1.0	-60.07	325.30	-4.09	-64.16
C[C@@H](NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)C(F)F	REAL250004720149	0	33	-1.0	-57.75	294.27	0.11	-57.64
CC#CCC(C)NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720150	0	38	-1.0	-62.71	331.65	2.20	-60.51
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CC(C#N)C1	REAL250004720151	0	35	-1.0	-60.94	309.69	0.87	-60.07
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@H](CO)CF	REAL250004720152	0	34	-1.0	-65.03	296.22	-3.26	-68.29
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@H]1C[C@@H](CF)C1	REAL250004720153	0	37	-1.0	-60.75	316.79	1.30	-59.45
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NC1CCC1O	REAL250004720154	0	35	-1.0	-65.03	300.61	-2.92	-67.95
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@H]1C[C@H](CF)C1	REAL250004720155	0	37	-1.0	-61.42	316.57	1.33	-60.09
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)N[C@@H]1CCOC1	REAL250004720156	0	35	-1.0	-59.35	297.10	-1.37	-60.72
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=NNN=C1	REAL250004720157	0	33	-1.0	-58.69	296.01	-2.81	-61.50
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCC1=CNN=N1	REAL250004720157	1	33	-1.0	-63.18	296.12	-2.74	-65.92
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCCN=[N+]=[N-]	REAL250004720158	0	35	-1.0	-59.31	313.92	-3.49	-62.80
CC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)NCCN=[N+]=[N-]	REAL250004720159	0	32	-1.0	-60.66	292.45	-4.25	-64.91
C[C@@H](CN=[N+]=[N-])NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720160	0	35	-1.0	-62.01	312.69	-3.34	-65.35
C[C@@H](CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)N=[N+]=[N-]	REAL250004720161	0	35	-1.0	-57.58	312.41	-3.35	-60.93
C[C@H](CNC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O)N=[N+]=[N-]	REAL250004720162	0	35	-1.0	-57.60	312.41	-3.35	-60.95
C[C@H](CN=[N+]=[N-])NC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004720163	0	35	-1.0	-60.00	312.69	-3.34	-63.34
CC(C)NC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720164	0	36	0.0	-17.48	307.31	2.02	-15.46
CCNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720165	0	33	0.0	-17.56	286.69	1.21	-16.35
O=C(CN1C(=O)C2=CC=CC=C2CS1(=O)=O)NC1CC1	REAL250004720166	0	34	0.0	-17.43	296.78	2.09	-15.34
CCCNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720167	0	36	0.0	-17.39	308.19	1.97	-15.42
NC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720168	0	27	0.0	-22.15	242.48	-1.07	-23.22
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CC=NO1	REAL250004720169	0	29	0.0	-16.23	260.38	3.24	-12.99
CC1=CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=NO1	REAL250004720170	0	32	0.0	-17.66	282.90	3.83	-13.83
CC1=NOC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=C1	REAL250004720171	0	32	0.0	-16.80	282.38	3.85	-12.95
CNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720172	0	30	0.0	-18.08	265.18	0.38	-17.70
CC1=NOC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004720173	0	31	0.0	-18.33	277.55	1.30	-17.03
COCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720174	0	30	0.0	-13.53	256.03	2.83	-10.70
CC(C)(C)OCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720175	0	39	0.0	-13.05	312.18	4.91	-8.14
C#CCNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720176	0	32	0.0	-17.30	292.46	1.71	-15.59
CC1=CN=C(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)O1	REAL250004720177	0	32	0.0	-19.50	283.39	1.24	-18.26
CC1(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)COC1	REAL250004720178	0	34	0.0	-12.87	277.46	2.43	-10.44
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=NOC=C1	REAL250004720179	0	29	0.0	-17.64	260.95	3.00	-14.64
C=CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720180	0	33	0.0	-13.00	281.89	4.75	-8.25
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CCOCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720184	0	36	0.0	-14.20	303.11	3.44	-10.76
CN1C=NC=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720185	0	33	0.0	-16.93	282.93	4.92	-12.01
CN1C=CN=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720186	0	33	0.0	-19.08	284.57	4.08	-15.00
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CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720188	0	32	0.0	-12.99	269.08	4.19	-8.80
CC(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720189	0	32	0.0	-12.44	260.97	3.90	-8.54
CC(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720190	0	35	0.0	-12.85	286.64	4.70	-8.15
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COCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720192	0	33	0.0	-14.28	281.25	2.48	-11.80
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COCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720195	0	36	0.0	-14.29	302.77	3.28	-11.01
CSCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720196	0	33	0.0	-14.04	292.31	4.64	-9.40
CCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720197	0	35	0.0	-12.97	290.59	4.99	-7.98
CCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720198	0	33	0.0	-13.32	277.88	3.79	-9.53
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C=C(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720203	0	30	0.0	-12.51	258.06	3.88	-8.63
CCCCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720204	0	41	0.0	-12.84	333.57	6.53	-6.31
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CC(C)(C)OCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720206	0	39	0.0	-13.05	312.18	4.91	-8.14
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CC(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720210	0	32	0.0	-12.44	260.97	3.90	-8.54
CCSCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720211	0	33	0.0	-14.06	292.28	4.74	-9.32
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CCN(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720214	0	36	0.0	-18.08	304.78	3.27	-14.81
CC(C)(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720215	0	36	0.0	-14.12	295.97	1.43	-12.69
COC(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720216	0	33	0.0	-13.65	277.48	2.85	-10.80
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCCCC1	REAL250004720217	0	39	0.0	-12.17	302.59	5.77	-6.40
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCOCC1CC1	REAL250004720218	0	37	0.0	-14.99	309.62	5.42	-9.57
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCCO	REAL250004720219	0	30	0.0	-15.23	259.00	0.07	-15.16
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCC1CCCO1	REAL250004720220	0	37	0.0	-14.32	303.79	3.79	-10.53
CCCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720221	0	38	0.0	-12.83	312.07	5.75	-7.08
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCC1CCCC1	REAL250004720222	0	39	0.0	-12.69	312.34	6.06	-6.63
CC(C)(C)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720223	0	41	0.0	-12.73	324.31	5.88	-6.85
COC(C)(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720224	0	39	0.0	-14.96	310.87	3.48	-11.48
COCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720225	0	33	0.0	-14.28	281.25	2.48	-11.80
COCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720226	0	30	0.0	-13.53	256.03	2.83	-10.70
CC(C)(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720227	0	38	0.0	-12.64	302.81	5.09	-7.55
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCC1CC1	REAL250004720228	0	33	0.0	-13.20	278.92	5.00	-8.20
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCCC1	REAL250004720229	0	36	0.0	-12.40	286.09	5.35	-7.05
CCC=CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720230	0	36	0.0	-13.12	303.15	5.59	-7.53
CC(C)(C)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720231	0	41	0.0	-12.73	324.31	5.88	-6.85
CC(C#N)OCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720232	0	34	0.0	-17.62	297.48	4.22	-13.40
C=CCCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720233	0	39	0.0	-13.04	324.89	6.31	-6.73
CC(C)CC(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720234	0	41	0.0	-11.96	317.31	5.88	-6.08
CCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720235	0	33	0.0	-13.32	277.88	3.79	-9.53
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1=CC=CN=C1	REAL250004720236	0	32	0.0	-15.06	277.86	3.87	-11.19
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCCO1	REAL250004720237	0	34	0.0	-14.74	279.92	3.91	-10.83
COCCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720238	0	37	0.0	-15.55	311.51	3.01	-12.54
CCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720239	0	35	0.0	-12.97	290.59	4.99	-7.98
COC(C)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720240	0	33	0.0	-13.65	277.48	2.85	-10.80
COCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720241	0	36	0.0	-14.29	302.77	3.28	-11.01
CC(C)(C#N)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720242	0	36	0.0	-15.43	302.09	4.70	-10.73
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCCCF	REAL250004720243	0	32	0.0	-14.05	275.66	4.32	-9.73
CC(C)SCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720244	0	36	0.0	-14.03	310.55	5.38	-8.65
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCCCCF	REAL250004720245	0	35	0.0	-14.11	297.16	5.11	-9.00
C=CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720246	0	30	0.0	-13.19	260.39	3.97	-9.22
CN1N=NC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004720247	0	31	0.0	-20.38	277.58	1.45	-18.93
CC1=NON=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720248	0	31	0.0	-18.72	276.41	2.24	-16.48
CC(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720249	0	33	0.0	-15.94	279.42	0.89	-15.05
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CCCNC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720251	0	36	0.0	-17.39	308.19	1.97	-15.42
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CN1C=CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004720254	0	33	0.0	-18.36	288.08	3.39	-14.97
CC(C)=CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720255	0	33	0.0	-13.04	278.75	4.60	-8.44
C#CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720256	0	31	0.0	-14.29	274.86	4.70	-9.59
CC1=NOC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004720257	0	31	0.0	-18.33	277.55	1.30	-17.03
CN1N=NC=C1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720258	0	32	0.0	-17.25	277.50	2.15	-15.10
CN(C)C(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720259	0	33	0.0	-18.07	282.59	2.26	-15.81
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CC1=NOC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=C1	REAL250004720261	0	32	0.0	-16.80	282.38	3.85	-12.95
CN1N=CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004720262	0	32	0.0	-17.61	282.84	1.89	-15.72
CC(C)CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720263	0	38	0.0	-12.78	308.14	5.48	-7.30
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCC1(O)CCC1	REAL250004720264	0	37	0.0	-14.38	303.19	2.33	-12.05
CC1=NN=C(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)O1	REAL250004720265	0	31	0.0	-21.17	278.09	-1.35	-22.52
CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720266	0	32	0.0	-12.99	269.08	4.19	-8.80
CCCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720267	0	35	0.0	-12.97	290.59	4.99	-7.98
CC(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720268	0	35	0.0	-12.85	286.64	4.70	-8.15
CC1(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)CCC1	REAL250004720269	0	36	0.0	-11.77	282.11	5.21	-6.56
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CC1=NC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=CO1	REAL250004720273	0	32	0.0	-17.47	283.21	1.01	-16.46
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CC(C)(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720275	0	36	0.0	-14.12	295.97	1.43	-12.69
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CCC(CC)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720279	0	38	0.0	-12.02	290.74	5.50	-6.52
CCC(C)(C)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720280	0	41	0.0	-12.60	317.03	5.59	-7.01
CN1N=CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)=N1	REAL250004720281	0	32	0.0	-17.61	282.84	1.89	-15.72
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COCC(CN1C(=O)C2=CC=CC=C2CS1(=O)=O)OC	REAL250004720287	0	37	0.0	-14.85	308.14	2.36	-12.49
CC(C)=CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720288	0	33	0.0	-13.04	278.75	4.60	-8.44
CC(O)CCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720289	0	33	0.0	-15.94	279.42	0.89	-15.05
CC1(C)CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)C1	REAL250004720290	0	39	0.0	-12.60	314.51	5.84	-6.76
C#CCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720291	0	32	0.0	-14.96	283.67	4.32	-10.64
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CC(C)=CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004720293	0	36	0.0	-13.22	298.55	5.35	-7.87
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CC(C)=CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720418	0	35	0.0	-13.08	289.39	4.86	-8.22
C#CCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720419	0	33	0.0	-14.43	287.44	5.00	-9.43
CN(C)C(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720420	0	35	0.0	-21.17	294.90	2.59	-18.58
CN1C(=O)N(CC2=NOC=C2)S(=O)(=O)C2=CC=CC=C21	REAL250004720421	0	31	0.0	-17.44	273.56	3.28	-14.16
CC(C)CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720422	0	40	0.0	-12.50	320.72	5.77	-6.73
CCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720423	0	34	0.0	-12.61	281.66	4.48	-8.13
CCCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720424	0	37	0.0	-12.53	303.16	5.26	-7.27
CC(C)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720425	0	37	0.0	-12.51	299.22	4.98	-7.53
CN1C(=O)N(CC2(C)CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720426	0	38	0.0	-11.73	291.46	5.24	-6.49
CCC(CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O)OC	REAL250004720427	0	38	0.0	-12.67	300.68	5.06	-7.61
CN1C(=O)N(C[C@H]2C[C@@H](O)C2)S(=O)(=O)C2=CC=CC=C21	REAL250004720428	0	36	0.0	-13.68	295.75	1.64	-12.04
CN1C(=O)N(CC2=CCCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720429	0	36	0.0	-12.49	295.26	5.60	-6.89
CN1C(=O)N(CCC(C)(C)O)S(=O)(=O)C2=CC=CC=C21	REAL250004720430	0	38	0.0	-13.19	308.54	1.68	-11.51
CN1C(=O)N(CC2CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720431	0	35	0.0	-12.39	284.43	5.07	-7.32
C=C(Cl)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720432	0	29	0.0	-13.12	264.93	3.92	-9.20
CCC(CC)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720433	0	40	0.0	-11.91	308.92	5.94	-5.97
CC(C)=CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720434	0	35	0.0	-13.08	289.39	4.86	-8.22
CC(O)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720435	0	35	0.0	-13.29	291.97	1.19	-12.10
C#CCOCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720436	0	34	0.0	-16.66	295.86	4.53	-12.13
CN1C(=O)N(CC2CC=CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720437	0	36	0.0	-12.39	288.73	5.72	-6.67
CC(C)=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720438	0	38	0.0	-12.60	312.37	5.71	-6.89
CN1C(=O)N(CCC2CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720439	0	38	0.0	-12.44	308.36	5.77	-6.67
CN1C(=O)N(CC2(C)COC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720440	0	36	0.0	-12.52	284.97	3.30	-9.22
CN1C(=O)N(CCCC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720441	0	38	0.0	-12.59	313.27	6.04	-6.55
C=CC=CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720442	0	36	0.0	-12.78	308.22	5.69	-7.09
CN(C)C(=O)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720443	0	35	0.0	-21.17	294.90	2.59	-18.58
CN1C(=O)N(CC2CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720444	0	35	0.0	-12.39	284.43	5.07	-7.32
CN1C(=O)N(CCOC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720445	0	36	0.0	-14.50	301.22	4.62	-9.88
CC[C@@H]1C[C@H]1CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720446	0	38	0.0	-12.69	313.11	5.95	-6.74
CC(F)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720447	0	34	0.0	-13.58	287.52	4.54	-9.04
CN1C(=O)N(CCC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720448	0	35	0.0	-12.59	291.77	5.26	-7.33
CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720449	0	31	0.0	-12.66	260.16	3.70	-8.96
CN1C(=O)N(C(F)CO)S(=O)(=O)C2=CC=CC=C21	REAL250004720450	0	29	0.0	-16.73	246.35	1.45	-15.28
C=C(C)CCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720451	0	38	0.0	-12.80	316.08	5.71	-7.09
CC1CC(CN2C(=O)N(C)C3=CC=CC=C3S2(=O)=O)C1	REAL250004720452	0	38	0.0	-12.21	304.19	5.58	-6.63
CCC(C)CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720453	0	40	0.0	-12.40	317.45	5.64	-6.76
CN1C(=O)N(CC2CC23CC3)S(=O)(=O)C2=CC=CC=C21	REAL250004720454	0	36	0.0	-12.83	302.82	5.99	-6.84
CN1C(=O)N(CC#CC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720455	0	34	0.0	-15.68	298.18	5.99	-9.69
CN1C(=O)N(CCC2(C)CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720456	0	38	0.0	-12.49	308.12	5.59	-6.90
CN1C(=O)N(CC2CC(F)C2)S(=O)(=O)C2=CC=CC=C21	REAL250004720457	0	35	0.0	-12.75	291.07	5.07	-7.68
CN1C(=O)N(CC2C=CCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720458	0	36	0.0	-12.70	289.65	5.25	-7.45
C=CCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720459	0	35	0.0	-12.76	294.47	5.04	-7.72
COCCCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720460	0	35	0.0	-14.37	293.83	2.77	-11.60
CN1C(=O)N(CC2=NOCC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720461	0	33	0.0	-19.78	283.31	2.77	-17.01
CCC=CCN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720462	0	35	0.0	-12.91	294.24	5.12	-7.79
CN1C(=O)N(CC#CCO)S(=O)(=O)C2=CC=CC=C21	REAL250004720463	0	31	0.0	-18.87	277.65	1.08	-17.79
C=C(CO)CN1C(=O)N(C)C2=CC=CC=C2S1(=O)=O	REAL250004720464	0	33	0.0	-13.82	279.45	1.00	-12.82
CN1C(=O)N(CC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720465	0	32	0.0	-12.81	270.34	4.49	-8.32
CN1C(=O)N(CC2CC2)S(=O)(=O)C2=CC=CC=C21	REAL250004720466	0	32	0.0	-12.81	270.34	4.49	-8.32
C=C1CC(CN2C(=O)N(C)C3=CC=CC=C3S2(=O)=O)C1	REAL250004720467	0	36	0.0	-12.52	297.71	5.51	-7.01
CCNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720468	0	38	0.0	-17.83	304.61	0.60	-17.23
NC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720469	0	32	0.0	-18.06	261.18	-1.71	-19.77
O=C1N(CC2=CC=NO2)S(=O)(=O)CC2CCCCN12	REAL250004720470	0	34	0.0	-14.81	277.43	2.66	-12.15
CC1=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=NO1	REAL250004720471	0	37	0.0	-17.54	300.51	3.24	-14.30
CC1=NOC(CN2C(=O)N3CCCCC3CS2(=O)=O)=C1	REAL250004720472	0	37	0.0	-15.20	299.40	3.26	-11.94
CNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720473	0	35	0.0	-18.32	283.12	-0.24	-18.56
COCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720474	0	35	0.0	-12.86	273.06	2.27	-10.59
O=C1N(CC2=CON=C2)S(=O)(=O)CC2CCCCN12	REAL250004720475	0	34	0.0	-13.67	278.57	2.52	-11.15
C#CCNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720476	0	37	0.0	-17.56	310.38	1.10	-16.46
CC1=CN=C(CN2C(=O)N3CCCCC3CS2(=O)=O)O1	REAL250004720477	0	37	0.0	-18.24	300.99	0.68	-17.56
CC1(CN2C(=O)N3CCCCC3CS2(=O)=O)COC1	REAL250004720478	0	39	0.0	-12.04	295.95	1.51	-10.53
O=C1N(CC2=NOC=C2)S(=O)(=O)CC2CCCCN12	REAL250004720479	0	34	0.0	-15.15	278.88	2.41	-12.74
C=CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720480	0	38	0.0	-12.19	299.04	4.16	-8.03
O=C1N(CC2CCOC2)S(=O)(=O)CC2CCCCN12	REAL250004720481	0	39	0.0	-12.97	292.20	2.37	-10.60
CN1N=CN=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720482	0	37	0.0	-15.84	291.64	3.48	-12.36
CSCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720483	0	38	0.0	-13.52	309.47	4.06	-9.46
CCOCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720484	0	41	0.0	-13.70	320.26	2.85	-10.85
CN1C=NC=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720485	0	38	0.0	-18.24	302.00	4.40	-13.84
CN1C=CN=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720486	0	38	0.0	-17.10	293.60	3.89	-13.21
O=C1N(CC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004720487	0	35	0.0	-12.66	275.37	3.66	-9.00
CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720488	0	37	0.0	-12.22	286.23	3.60	-8.62
CC(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720489	0	37	0.0	-11.70	279.10	3.09	-8.61
CC(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720490	0	40	0.0	-12.01	303.80	4.10	-7.91
COCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720491	0	38	0.0	-13.72	298.41	1.89	-11.83
CCC(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720492	0	40	0.0	-11.27	296.18	3.82	-7.45
COCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720493	0	41	0.0	-13.35	319.91	2.67	-10.68
CSCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720494	0	38	0.0	-13.52	309.47	4.06	-9.46
CCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720495	0	40	0.0	-12.12	307.73	4.38	-7.74
CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720496	0	38	0.0	-12.67	294.85	3.23	-9.44
C#CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720497	0	33	0.0	-13.65	270.58	3.34	-10.31
O=C1N(CC2CCC2)S(=O)(=O)CC2CCCCN12	REAL250004720498	0	38	0.0	-11.50	289.03	4.10	-7.40
O=C1N(CC2CCCC2)S(=O)(=O)CC2CCCCN12	REAL250004720499	0	41	0.0	-11.59	303.18	4.82	-6.77
C=C(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720500	0	35	0.0	-11.29	271.30	3.33	-7.96
CC(C)(C#N)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720501	0	41	0.0	-14.95	319.25	4.12	-10.83
CC#CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720502	0	33	0.0	-15.00	272.25	3.50	-11.50
O=C1N(CC2CCCC2)S(=O)(=O)CC2CCCCN12	REAL250004720503	0	41	0.0	-11.59	303.18	4.82	-6.77
C=C(CC)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720504	0	38	0.0	-11.00	291.92	4.09	-6.91
CN1C=C(CN2C(=O)N3CCCCC3CS2(=O)=O)N=N1	REAL250004720505	0	37	0.0	-19.65	300.32	1.56	-18.09
O=C1N2CCCCC2CS(=O)(=O)N1CCCO	REAL250004720506	0	35	0.0	-14.72	276.16	-0.51	-15.23
COCC#CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720507	0	37	0.0	-16.25	305.89	2.56	-13.69
CC(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720508	0	37	0.0	-11.70	279.10	3.09	-8.61
O=C1N(CC2=CC=CC=N2)S(=O)(=O)CC2CCCCN12	REAL250004720509	0	37	0.0	-15.05	294.95	3.44	-11.61
CCSCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720510	0	38	0.0	-13.14	309.44	4.15	-8.99
CC#CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720511	0	36	0.0	-14.31	292.40	4.30	-10.01
CC(C)(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720512	0	41	0.0	-13.07	313.11	0.80	-12.27
COC(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720513	0	38	0.0	-13.36	293.79	2.95	-10.41
CC(C)OCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720514	0	41	0.0	-12.48	315.18	3.96	-8.52
O=C1N2CCCCC2CS(=O)(=O)N1CCCO	REAL250004720515	0	35	0.0	-14.72	276.16	-0.51	-15.23
O=C1N(CC2OCCO2)S(=O)(=O)CC2CCCCN12	REAL250004720516	0	37	0.0	-14.12	279.49	2.33	-11.79
CCCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720517	0	43	0.0	-12.11	329.23	5.16	-6.95
CC(C)(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720518	0	41	0.0	-13.07	313.11	0.80	-12.27
COCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720519	0	38	0.0	-13.72	298.41	1.89	-11.83
O=C1N(CC2CCCC2)S(=O)(=O)CC2CCCCN12	REAL250004720520	0	41	0.0	-11.59	303.18	4.82	-6.77
COCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720521	0	35	0.0	-12.86	273.06	2.27	-10.59
CC(C)(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720522	0	43	0.0	-11.84	319.97	4.50	-7.34
O=C1N(CCC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004720523	0	38	0.0	-12.20	296.37	4.39	-7.81
O=C1N(CC2CCCC2)S(=O)(=O)CC2CCCCN12	REAL250004720524	0	41	0.0	-11.59	303.18	4.82	-6.77
CCC=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720525	0	41	0.0	-12.34	320.31	5.01	-7.33
CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720526	0	38	0.0	-12.67	294.85	3.23	-9.44
O=C1N(CC2=CC=CN=C2)S(=O)(=O)CC2CCCCN12	REAL250004720527	0	37	0.0	-12.66	291.96	3.32	-9.34
O=C1N(CC2CCCO2)S(=O)(=O)CC2CCCCN12	REAL250004720528	0	39	0.0	-12.95	296.60	3.47	-9.48
CCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720529	0	40	0.0	-12.12	307.73	4.38	-7.74
COC(C)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720530	0	38	0.0	-13.36	293.79	2.95	-10.41
COCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720531	0	41	0.0	-13.35	319.91	2.67	-10.68
CC(C)(C#N)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720532	0	41	0.0	-14.95	319.25	4.12	-10.83
O=C1N2CCCCC2CS(=O)(=O)N1CCCCF	REAL250004720533	0	37	0.0	-13.07	292.82	3.74	-9.33
O=C1N2CCCCC2CS(=O)(=O)N1CCCCCF	REAL250004720534	0	40	0.0	-13.39	314.32	4.52	-8.87
C=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720535	0	35	0.0	-12.48	277.55	3.38	-9.10
CC(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720536	0	38	0.0	-13.25	296.60	0.31	-12.94
C=CCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720537	0	41	0.0	-12.24	320.54	4.94	-7.30
C=CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720538	0	39	0.0	-12.68	307.75	3.82	-8.86
CN1C=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=N1	REAL250004720539	0	38	0.0	-17.46	306.09	2.79	-14.67
CC(C)=CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720540	0	38	0.0	-12.46	295.70	3.98	-8.48
C#CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720541	0	36	0.0	-13.74	292.02	4.12	-9.62
CN1N=NC=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720542	0	37	0.0	-13.77	288.63	1.39	-12.38
CN(C)C(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720543	0	38	0.0	-18.77	301.30	1.66	-17.11
O=C1N(CC2=NOC=C2)S(=O)(=O)CC2CCCCN12	REAL250004720544	0	34	0.0	-15.15	278.88	2.41	-12.74
CC1=NOC(CN2C(=O)N3CCCCC3CS2(=O)=O)=C1	REAL250004720545	0	37	0.0	-15.20	299.40	3.26	-11.94
CN1N=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=N1	REAL250004720546	0	37	0.0	-18.46	297.92	1.59	-16.87
CC(C)CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720547	0	43	0.0	-12.01	325.30	4.90	-7.11
CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720548	0	37	0.0	-12.22	286.23	3.60	-8.62
CCCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720549	0	40	0.0	-12.12	307.73	4.38	-7.74
CC(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720550	0	40	0.0	-12.01	303.80	4.10	-7.91
CC1(CN2C(=O)N3CCCCC3CS2(=O)=O)CCC1	REAL250004720551	0	41	0.0	-10.70	297.65	5.00	-5.70
N#CC1(CN2C(=O)N3CCCCC3CS2(=O)=O)CCC1	REAL250004720552	0	39	0.0	-13.19	299.98	4.50	-8.69
CCC(CN1C(=O)N2CCCCC2CS1(=O)=O)OC	REAL250004720553	0	41	0.0	-13.07	310.58	3.62	-9.45
O=C1N(C[C@@H]2C[C@H](O)C2)S(=O)(=O)CC2CCCCN12	REAL250004720554	0	39	0.0	-14.28	298.33	0.96	-13.32
O=C1N(CC2=CCCC2)S(=O)(=O)CC2CCCCN12	REAL250004720555	0	39	0.0	-11.46	297.79	4.73	-6.73
CC1=NC(CN2C(=O)N3CCCCC3CS2(=O)=O)=CO1	REAL250004720556	0	37	0.0	-16.19	300.63	0.44	-15.75
CC(C)(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720557	0	41	0.0	-13.07	313.11	0.80	-12.27
O=C1N(CC2CCC2)S(=O)(=O)CC2CCCCN12	REAL250004720558	0	38	0.0	-11.50	289.03	4.10	-7.40
O=C1N(CCOCCO)S(=O)(=O)CC2CCCCN12	REAL250004720559	0	39	0.0	-15.61	306.22	0.09	-15.52
C=C(Cl)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720560	0	32	0.0	-12.03	270.16	3.04	-8.99
CCC(CC)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720561	0	43	0.0	-11.23	314.35	4.98	-6.25
CN1N=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=N1	REAL250004720562	0	37	0.0	-18.46	297.92	1.59	-16.87
N#CCC1(CN2C(=O)N3CCCCC3CS2(=O)=O)CC1	REAL250004720563	0	39	0.0	-18.56	297.44	4.90	-13.66
CC1=NOC=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720564	0	37	0.0	-12.27	291.27	3.06	-9.21
CC(C)=CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720565	0	38	0.0	-12.46	295.70	3.98	-8.48
CC(O)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720566	0	38	0.0	-13.25	296.60	0.31	-12.94
C#CCOCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720567	0	37	0.0	-14.36	300.63	3.78	-10.58
O=C1N(CC2CC=CC2)S(=O)(=O)CC2CCCCN12	REAL250004720568	0	39	0.0	-11.84	294.86	4.65	-7.19
CC(C)=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720569	0	41	0.0	-12.33	316.94	4.82	-7.51
O=C1N(CCC2CCC2)S(=O)(=O)CC2CCCCN12	REAL250004720570	0	41	0.0	-12.76	310.85	5.18	-7.58
CC1(CN2C(=O)N3CCCCC3CS2(=O)=O)COC1	REAL250004720571	0	39	0.0	-12.04	295.95	1.51	-10.53
CC1=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=NO1	REAL250004720572	0	37	0.0	-17.54	300.51	3.24	-14.30
O=C1N(CC2CC3CC3C2)S(=O)(=O)CC2CCCCN12	REAL250004720573	0	42	0.0	-11.67	314.41	5.58	-6.09
CC1=CN=C(CN2C(=O)N3CCCCC3CS2(=O)=O)O1	REAL250004720574	0	37	0.0	-18.24	300.99	0.68	-17.56
CC(Cl)=CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720575	0	35	0.0	-12.37	292.76	3.88	-8.49
O=C1N(CCCC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004720576	0	41	0.0	-12.83	315.75	5.45	-7.38
CC1=NOC=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720577	0	37	0.0	-12.27	291.27	3.06	-9.21
CC1=NC=C(CN2C(=O)N3CCCCC3CS2(=O)=O)O1	REAL250004720578	0	37	0.0	-15.68	299.62	0.67	-15.01
C=CC=CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720579	0	39	0.0	-12.58	312.80	4.81	-7.77
CN(C)C(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720580	0	38	0.0	-18.77	301.30	1.66	-17.11
CC1=CON=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720581	0	37	0.0	-14.47	294.57	3.06	-11.41
O=C1N(CC2CCC2)S(=O)(=O)CC2CCCCN12	REAL250004720582	0	38	0.0	-11.50	289.03	4.10	-7.40
O=C1N(CCOC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004720583	0	39	0.0	-14.47	306.57	3.73	-10.74
CC[C@@H]1C[C@H]1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720584	0	41	0.0	-12.21	318.13	5.11	-7.10
CC(F)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720585	0	37	0.0	-13.10	292.09	3.66	-9.44
O=C1N(CCC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004720586	0	38	0.0	-12.20	296.37	4.39	-7.81
O=C1N2CCCCC2CS(=O)(=O)N1C(F)CO	REAL250004720587	0	32	0.0	-16.93	253.23	-0.65	-17.58
C=C(C)CCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720588	0	41	0.0	-12.14	320.40	4.82	-7.32
CC1=CON=C1CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720589	0	37	0.0	-14.47	294.57	3.06	-11.41
O=C1N2CCCCC2CS(=O)(=O)N1CCOC(F)F	REAL250004720590	0	35	0.0	-13.69	284.66	2.63	-11.06
CC1CC(CN2C(=O)N3CCCCC3CS2(=O)=O)C1	REAL250004720591	0	41	0.0	-12.64	309.12	5.02	-7.62
CN1C=CC(CN2C(=O)N3CCCCC3CS2(=O)=O)=N1	REAL250004720592	0	38	0.0	-17.46	306.09	2.79	-14.67
CCC(C)CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720593	0	43	0.0	-11.89	322.03	4.76	-7.13
O=C1N(CC2CC23CC3)S(=O)(=O)CC2CCCCN12	REAL250004720594	0	39	0.0	-12.32	308.90	5.08	-7.24
O=C1N(CC#CC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004720595	0	37	0.0	-15.01	304.18	5.08	-9.93
CC1(CCN2C(=O)N3CCCCC3CS2(=O)=O)CC1	REAL250004720596	0	41	0.0	-12.12	312.75	4.72	-7.40
C#CCNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720597	0	37	0.0	-17.56	310.38	1.10	-16.46
O=C1N(CC2CC(F)C2)S(=O)(=O)CC2CCCCN12	REAL250004720598	0	38	0.0	-13.22	292.02	4.60	-8.62
C#CCNC(=O)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720599	0	37	0.0	-17.56	310.38	1.10	-16.46
O=C1N(CC2C=CCC2)S(=O)(=O)CC2CCCCN12	REAL250004720600	0	39	0.0	-12.32	295.13	4.37	-7.95
C=CCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720601	0	38	0.0	-12.19	299.04	4.16	-8.03
COCCCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720602	0	38	0.0	-13.72	298.41	1.89	-11.83
O=C1N(CC2CC2(F)F)S(=O)(=O)CC2CCCCN12	REAL250004720603	0	35	0.0	-12.81	289.44	3.76	-9.05
O=C1N2CCCCC2CS(=O)(=O)N1CC1C=CCCC1	REAL250004720604	0	42	0.0	-11.54	311.34	4.98	-6.56
O=C1N(CC2=NOCC2)S(=O)(=O)CC2CCCCN12	REAL250004720605	0	36	0.0	-16.95	289.37	1.87	-15.08
CCC=CCN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720606	0	38	0.0	-12.24	300.31	4.22	-8.02
O=C1N(CC2CC3(CC3)C2)S(=O)(=O)CC2CCCCN12	REAL250004720607	0	42	0.0	-11.59	320.48	5.61	-5.98
O=C1N(CC#CCO)S(=O)(=O)CC2CCCCN12	REAL250004720608	0	34	0.0	-17.90	283.64	0.16	-17.74
C=C(CO)CN1C(=O)N2CCCCC2CS1(=O)=O	REAL250004720609	0	36	0.0	-12.41	280.75	0.20	-12.21
N#CC1(CCN2C(=O)N3CCCCC3CS2(=O)=O)CC1	REAL250004720610	0	39	0.0	-16.76	312.41	4.72	-12.04
O=C1N(CC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004720611	0	35	0.0	-12.66	275.37	3.66	-9.00
C=CC1(CN2C(=O)N3CCCCC3CS2(=O)=O)CCC1	REAL250004720612	0	42	0.0	-10.27	309.08	5.33	-4.94
O=C1N(CC2=CC=NC=N2)S(=O)(=O)CC2CCCCN12	REAL250004720613	0	36	0.0	-15.91	293.37	3.08	-12.83
O=C1N2CCCCC2CS(=O)(=O)N1CCN1C=CC=N1	REAL250004720614	0	38	0.0	-18.09	303.54	3.34	-14.75
O=C1N(CC2CC2)S(=O)(=O)CC2CCCCN12	REAL250004720615	0	35	0.0	-12.66	275.37	3.66	-9.00
C=C1CC(CN2C(=O)N3CCCCC3CS2(=O)=O)C1	REAL250004720616	0	39	0.0	-12.25	300.46	4.89	-7.36
CC(C)NC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720617	0	35	0.0	-16.94	295.18	-0.91	-17.85
CCC(C)NC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720618	0	38	0.0	-16.75	315.81	0.05	-16.70
CCCCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720619	0	38	0.0	-17.98	317.69	-0.18	-18.16
CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720620	0	32	0.0	-16.87	274.48	-1.73	-18.60
CC(C)CNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720621	0	38	0.0	-17.75	315.07	-0.20	-17.95
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)NC1CC1	REAL250004720622	0	33	0.0	-16.87	284.60	-0.86	-17.73
CCCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720623	0	35	0.0	-16.82	295.98	-0.98	-17.80
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)N1CCCC1	REAL250004720624	0	36	0.0	-18.85	298.82	0.66	-18.19
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004720625	0	35	0.0	-10.50	295.85	3.36	-7.14
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004720626	0	32	0.0	-12.15	273.82	2.88	-9.27
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004720627	0	33	0.0	-12.13	295.29	3.08	-9.05
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004720628	0	32	0.0	-10.37	280.80	2.76	-7.61
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1=CC=CC=C1	REAL250004720629	0	36	0.0	-12.88	303.14	2.31	-10.57
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=C1	REAL250004720630	0	32	0.0	-11.36	280.83	2.75	-8.61
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004720631	0	32	0.0	-10.37	280.80	2.76	-7.61
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC=C1F	REAL250004720632	0	32	0.0	-12.15	273.82	2.88	-9.27
CC1=CC=C(C)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720633	0	38	0.0	-11.87	310.30	4.14	-7.73
CC1=NOC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720634	0	34	0.0	-11.80	283.48	1.57	-10.23
CC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720635	0	35	0.0	-11.90	287.09	3.68	-8.22
N#CC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720636	0	33	0.0	-14.84	283.13	3.12	-11.72
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NO1	REAL250004720637	0	28	0.0	-13.26	249.42	0.26	-13.00
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004720638	0	31	0.0	-14.06	271.37	0.83	-13.23
CC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720639	0	31	0.0	-13.65	271.37	0.87	-12.78
CCN(CC)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720640	0	38	0.0	-16.79	312.61	1.27	-15.52
CC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720641	0	35	0.0	-11.90	287.09	3.68	-8.22
CC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720642	0	30	0.0	-14.05	266.00	-1.69	-15.74
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CS1	REAL250004720643	0	31	0.0	-12.48	281.00	0.40	-12.08
CC1=CC(C)=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720644	0	38	0.0	-10.47	317.23	4.01	-6.46
CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720645	0	35	0.0	-10.52	295.83	3.35	-7.17
CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720646	0	35	0.0	-10.52	295.83	3.35	-7.17
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN=NN1C1CC1	REAL250004720648	0	34	0.0	-16.50	290.46	0.35	-16.15
CC(C)(C)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720649	0	38	0.0	-11.19	301.61	1.63	-9.56
CN(C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004720650	0	36	0.0	-17.56	298.96	0.80	-16.76
CC1=C(C)OC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720651	0	34	0.0	-15.16	293.02	-1.16	-16.32
C#CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720652	0	31	0.0	-17.74	280.47	-1.21	-18.95
CS(=O)(=O)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720653	0	34	0.0	-22.31	299.65	-2.02	-24.33
CCC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720654	0	33	0.0	-13.90	287.46	-1.08	-14.98
CC1=CC(C)=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720655	0	38	0.0	-10.47	317.23	4.01	-6.46
CCC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004720656	0	38	0.0	-10.25	317.36	4.13	-6.12
CS(=O)(=O)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720657	0	34	0.0	-22.31	299.65	-2.02	-24.33
CC(C)C1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720658	0	37	0.0	-14.09	314.14	-0.33	-14.42
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NOC(C2CC2)=N1	REAL250004720659	0	34	0.0	-14.52	297.65	-0.23	-14.75
CCC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004720660	0	33	0.0	-14.44	287.51	-1.02	-15.46
CC(C)N1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720661	0	38	0.0	-14.75	317.49	1.78	-12.97
CC1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720662	0	31	0.0	-14.58	271.86	-1.76	-16.34
CC1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)COC1	REAL250004720663	0	33	0.0	-10.35	263.77	0.04	-10.31
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NC(C2CC2)=NO1	REAL250004720664	0	34	0.0	-14.27	297.41	-0.18	-14.45
CC1=CC=CC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720665	0	38	0.0	-9.51	292.96	3.87	-5.64
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN=C(C2CC2)O1	REAL250004720666	0	34	0.0	-15.70	297.95	-2.71	-18.41
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NOC=C1	REAL250004720667	0	28	0.0	-14.27	249.44	-0.00	-14.27
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCOC1	REAL250004720668	0	33	0.0	-10.37	265.54	-0.33	-10.70
COCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720669	0	38	0.0	-11.57	312.81	1.05	-10.52
CCC1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720670	0	34	0.0	-14.15	293.34	-0.97	-15.12
CSCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720671	0	32	0.0	-11.80	280.89	1.67	-10.13
CCOCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720672	0	35	0.0	-11.77	291.69	0.47	-11.30
CN1C=NC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720673	0	32	0.0	-14.21	268.32	1.77	-12.44
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1=CC=CC=C1	REAL250004720674	0	38	0.0	-11.48	317.56	4.23	-7.25
CN1C=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720675	0	32	0.0	-14.63	268.30	1.04	-13.59
CC1=CSC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720676	0	31	0.0	-12.12	280.99	0.42	-11.70
CC(C)(C#N)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720677	0	38	0.0	-12.96	312.18	2.51	-10.45
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1OCCCO1	REAL250004720678	0	37	0.0	-12.61	301.89	0.22	-12.39
CCC1=NOC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720679	0	37	0.0	-12.02	304.56	2.29	-9.73
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCOC1	REAL250004720680	0	36	0.0	-10.94	283.20	0.46	-10.48
CCC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720681	0	33	0.0	-16.82	288.17	-3.61	-20.43
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NN1C	REAL250004720682	0	35	0.0	-15.36	296.81	0.86	-14.50
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1(CO)COC1	REAL250004720683	0	34	0.0	-12.93	276.88	-2.76	-15.69
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1=CC=CC=C1	REAL250004720685	0	38	0.0	-11.48	317.56	4.23	-7.25
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCCCO	REAL250004720686	0	38	0.0	-11.81	312.05	-0.58	-12.39
COCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720687	0	35	0.0	-10.76	291.33	0.28	-10.48
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CCCC1	REAL250004720688	0	41	0.0	-9.64	321.84	3.81	-5.83
CSCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720689	0	32	0.0	-11.80	280.89	1.67	-10.13
CC(C)(C)OCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720690	0	41	0.0	-11.62	325.99	1.60	-10.02
CN(C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004720691	0	36	0.0	-17.56	298.96	0.80	-16.76
COCCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720692	0	36	0.0	-13.17	300.88	-0.20	-13.37
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCC1	REAL250004720693	0	35	0.0	-9.46	274.15	2.23	-7.23
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NC=CS1	REAL250004720694	0	28	0.0	-11.92	259.19	-0.17	-12.09
CCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720695	0	40	0.0	-9.69	322.15	3.55	-6.14
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)N1CCCC1	REAL250004720696	0	36	0.0	-18.85	298.82	0.66	-18.19
O=C(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)NCC1CC1	REAL250004720697	0	36	0.0	-17.93	306.26	-0.16	-18.09
CC1=CC(F)=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720698	0	35	0.0	-12.18	295.53	3.56	-8.62
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004720699	0	32	0.0	-10.37	280.80	2.76	-7.61
CC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N1C	REAL250004720700	0	34	0.0	-18.70	283.50	1.53	-17.17
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCC1	REAL250004720701	0	35	0.0	-9.46	274.15	2.23	-7.23
CC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004720702	0	30	0.0	-14.43	275.64	-0.51	-14.94
CC1=NOC(C)=C1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720703	0	37	0.0	-12.55	313.05	2.22	-10.33
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(CF)C=C1	REAL250004720704	0	35	0.0	-11.43	302.46	3.51	-7.92
N#CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720705	0	33	0.0	-13.32	295.25	3.06	-10.26
CC(C)(C)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720706	0	38	0.0	-11.19	301.61	1.63	-9.56
CC(C)C1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=CO1	REAL250004720707	0	37	0.0	-12.72	303.24	-0.34	-13.06
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(CO)C=C1	REAL250004720708	0	36	0.0	-12.63	307.29	0.02	-12.61
CC1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004720709	0	31	0.0	-12.13	281.15	0.62	-11.51
CC1=CC=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720710	0	33	0.0	-14.82	286.10	0.57	-14.25
COCC#CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720711	0	31	0.0	-13.70	275.69	0.21	-13.49
COC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CC=N1	REAL250004720712	0	35	0.0	-12.96	301.64	-0.61	-13.57
CC1=NC=CN1CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720713	0	38	0.0	-16.41	317.77	2.81	-13.60
CC1=[NH+]C=CN1CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720713	1	39	1.0	-35.72	321.25	3.28	-32.44
CC1=NC=CN1CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720714	0	38	0.0	-16.41	317.77	2.81	-13.60
CC1=[NH+]C=CN1CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720714	1	39	1.0	-35.72	321.25	3.28	-32.44
CCSCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720715	0	32	0.0	-9.90	280.86	1.76	-8.14
COC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720716	0	36	0.0	-12.57	303.92	1.98	-10.59
CC1=CC=C(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004720717	0	38	0.0	-10.45	317.37	4.13	-6.32
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NC=C(C2CC2)O1	REAL250004720718	0	35	0.0	-14.30	303.47	-0.16	-14.46
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCOCC1	REAL250004720719	0	36	0.0	-10.55	282.84	0.43	-10.12
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1OCCO1	REAL250004720720	0	34	0.0	-12.25	283.55	-0.67	-12.92
CCN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720721	0	35	0.0	-18.78	292.79	0.36	-18.42
CC1CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004720722	0	41	0.0	-9.24	306.72	3.18	-6.06
CC(C)(O)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720723	0	35	0.0	-10.30	284.55	-1.55	-11.85
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCCC1	REAL250004720724	0	38	0.0	-9.43	291.72	2.81	-6.62
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCCCC1	REAL250004720725	0	41	0.0	-9.36	302.67	3.22	-6.14
CC1CCCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004720726	0	41	0.0	-9.20	306.43	3.17	-6.03
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCC1CC1	REAL250004720727	0	36	0.0	-11.40	300.46	1.33	-10.07
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1C	REAL250004720728	0	38	0.0	-10.78	312.84	3.88	-6.90
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CC=CC=C1F	REAL250004720729	0	35	0.0	-12.03	301.36	3.48	-8.55
CC1=CC=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720730	0	34	0.0	-12.78	290.91	1.53	-11.25
COC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004720731	0	36	0.0	-11.58	303.96	1.99	-9.59
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCO1	REAL250004720732	0	36	0.0	-11.18	292.45	0.76	-10.42
CCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720733	0	37	0.0	-9.72	300.65	2.77	-6.95
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCC1	REAL250004720734	0	38	0.0	-9.58	300.37	3.04	-6.54
CC(C)(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720735	0	40	0.0	-9.44	312.78	2.89	-6.55
N#CC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720736	0	33	0.0	-14.84	283.13	3.12	-11.72
COC(C)(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720737	0	38	0.0	-10.65	299.45	0.50	-10.15
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCC(F)F	REAL250004720738	0	32	0.0	-15.82	280.26	0.83	-14.99
CCC1=CC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720739	0	38	0.0	-11.56	306.61	4.26	-7.30
CC(C)(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720740	0	37	0.0	-9.37	291.23	2.09	-7.28
CC1=CC(F)=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720741	0	35	0.0	-12.18	295.53	3.56	-8.62
CCC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720742	0	38	0.0	-10.14	317.30	4.12	-6.02
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC[NH+]1CCCCC1	REAL250004720743	0	41	1.0	-38.11	314.25	2.84	-35.27
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCN1CCCCC1	REAL250004720743	1	40	0.0	-9.57	311.73	0.63	-8.94
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCC1	REAL250004720744	0	35	0.0	-9.46	274.15	2.23	-7.23
CC1=CC=C(F)C=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720745	0	35	0.0	-12.99	295.29	3.54	-9.45
CC(C)(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720747	0	40	0.0	-9.44	312.78	2.89	-6.55
CC(C#N)OCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720748	0	33	0.0	-15.98	288.30	0.21	-15.77
CC1=NOC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720749	0	34	0.0	-11.80	283.48	1.57	-10.23
C=CCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720750	0	38	0.0	-9.96	313.47	3.33	-6.63
CC(C)CC(C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720751	0	40	0.0	-9.14	307.27	2.86	-6.28
CC1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CCO1	REAL250004720752	0	39	0.0	-10.61	304.36	1.23	-9.38
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)C=N1	REAL250004720753	0	31	0.0	-11.95	275.83	0.94	-11.01
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CN=C1	REAL250004720754	0	31	0.0	-12.29	269.41	0.90	-11.39
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCO1	REAL250004720755	0	33	0.0	-11.74	271.17	-0.09	-11.83
COCCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720756	0	36	0.0	-13.17	300.88	-0.20	-13.37
CCCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720757	0	43	0.0	-9.68	343.65	4.33	-5.35
COCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720758	0	35	0.0	-10.76	291.33	0.28	-10.48
CC(C)(C#N)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720759	0	35	0.0	-14.43	290.68	1.71	-12.72
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCF	REAL250004720760	0	31	0.0	-10.59	264.25	1.35	-9.24
CC(C)SCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720761	0	35	0.0	-9.95	298.97	2.41	-7.54
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCCF	REAL250004720762	0	34	0.0	-11.56	285.72	2.12	-9.44
CN1C=C(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=N1	REAL250004720763	0	35	0.0	-13.81	298.74	1.23	-12.58
CCOC1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004720764	0	39	0.0	-10.37	317.23	1.71	-8.66
CN1N=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720765	0	30	0.0	-16.33	266.18	-1.53	-17.86
CCN1N=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720766	0	34	0.0	-13.91	285.89	1.79	-12.12
CCN1N=NC(C)=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720767	0	37	0.0	-13.91	301.78	0.51	-13.40
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2CCC1O2	REAL250004720768	0	37	0.0	-10.85	282.75	0.83	-10.02
CCN1N=C(C)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720769	0	37	0.0	-13.79	310.43	0.36	-13.43
CC1=CC=C(C)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720770	0	38	0.0	-11.87	310.30	4.14	-7.73
CC1=NON=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720771	0	30	0.0	-15.05	259.92	-0.80	-15.85
COC1=CC=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720772	0	34	0.0	-13.60	296.75	-1.58	-15.18
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCOC1	REAL250004720773	0	36	0.0	-11.01	291.33	0.48	-10.53
CCCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720774	0	35	0.0	-16.82	295.98	-0.98	-17.80
CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720775	0	34	0.0	-13.16	291.02	1.48	-11.68
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CCCCC1	REAL250004720776	0	39	0.0	-9.57	311.78	3.68	-5.89
C=CCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720777	0	35	0.0	-9.91	291.97	2.55	-7.36
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC12CCC(CC1)C2	REAL250004720778	0	39	0.0	-9.10	294.78	3.40	-5.70
NC1=NC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720779	0	33	0.0	-13.30	277.72	-0.01	-13.31
N#CC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720780	0	33	0.0	-13.32	295.25	3.06	-10.26
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004720781	0	32	0.0	-11.52	275.07	1.91	-9.61
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCOCC1	REAL250004720782	0	39	0.0	-10.98	307.90	1.23	-9.75
COC1(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)CCC1	REAL250004720783	0	39	0.0	-10.16	310.76	1.27	-8.89
C=CCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720784	0	33	0.0	-11.74	280.15	1.10	-10.64
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NC=N1	REAL250004720785	0	33	0.0	-13.16	285.88	1.28	-11.88
CN1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720786	0	32	0.0	-15.21	277.28	0.40	-14.81
CCC1=NC(C)=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720787	0	37	0.0	-13.35	307.39	-0.46	-13.81
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC(F)(F)C1	REAL250004720788	0	32	0.0	-11.52	275.07	1.91	-9.61
COC1=CN=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720789	0	35	0.0	-12.61	298.79	0.17	-12.44
CCN1C=C(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=N1	REAL250004720790	0	38	0.0	-13.55	320.28	2.10	-11.45
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN=CC(F)=C1	REAL250004720791	0	31	0.0	-11.07	275.61	0.97	-10.10
COC1=CC=NC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720792	0	35	0.0	-11.97	292.63	1.32	-10.65
CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)SC=N1	REAL250004720793	0	31	0.0	-10.90	273.36	0.39	-10.51
CC1=NC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720794	0	34	0.0	-13.06	283.20	1.77	-11.29
CC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720795	0	30	0.0	-14.05	266.00	-1.69	-15.74
CN1N=NC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720796	0	31	0.0	-15.26	262.79	-1.00	-16.26
CN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720797	0	32	0.0	-18.82	270.97	-0.66	-19.48
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NOC=C1	REAL250004720798	0	28	0.0	-14.27	249.44	-0.00	-14.27
CC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720799	0	31	0.0	-13.65	271.37	0.87	-12.78
CN1N=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720800	0	31	0.0	-14.11	271.32	-1.11	-15.22
CC(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720801	0	37	0.0	-9.64	296.72	2.50	-7.14
COC(=O)C1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004720802	0	35	0.0	-14.15	293.95	1.77	-12.38
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1(O)CCC1	REAL250004720803	0	36	0.0	-11.17	292.08	-0.70	-11.87
CC1=NN(C)C=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720804	0	35	0.0	-14.63	296.33	1.22	-13.41
CC1(C)CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004720805	0	41	0.0	-9.14	314.41	3.65	-5.49
CC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720806	0	30	0.0	-16.07	266.55	-4.37	-20.44
CC1=CC=NC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720807	0	34	0.0	-14.20	284.13	1.68	-12.52
CC1=CN=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720808	0	34	0.0	-11.60	290.65	1.54	-10.06
COC1=NC=CC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720809	0	35	0.0	-12.55	294.72	0.53	-12.02
CC1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CCC1	REAL250004720810	0	35	0.0	-9.08	275.07	2.13	-6.95
CCCN1N=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720811	0	37	0.0	-13.63	308.72	2.55	-11.08
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C(C)=C1	REAL250004720812	0	38	0.0	-12.11	310.54	4.16	-7.95
N#CC1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CCC1	REAL250004720813	0	33	0.0	-15.13	276.05	1.75	-13.38
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC(F)(F)F	REAL250004720814	0	31	0.0	-11.98	275.64	1.59	-10.39
COC(CC(C)C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720815	0	41	0.0	-10.01	321.68	2.42	-7.59
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOCC1CCC1	REAL250004720816	0	39	0.0	-11.30	316.97	1.88	-9.42
O=C1[C@@H]2CCCN2S(=O)(=O)N1C[C@@H]1C[C@H](O)C1	REAL250004720817	0	33	0.0	-11.02	273.27	-1.68	-12.70
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CCCC1	REAL250004720818	0	33	0.0	-9.55	270.94	2.42	-7.13
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CCOC1	REAL250004720819	0	39	0.0	-11.67	313.24	1.32	-10.35
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C(C)=C1	REAL250004720820	0	38	0.0	-12.11	310.54	4.16	-7.95
CC(C)(CCN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004720821	0	41	0.0	-9.53	315.09	3.35	-6.18
CC(C)C1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CO1	REAL250004720822	0	37	0.0	-13.69	314.16	-0.60	-14.29
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CO1	REAL250004720823	0	31	0.0	-14.08	271.85	-1.96	-16.04
CCC1=NOC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720824	0	34	0.0	-12.81	291.88	1.68	-11.13
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=N1	REAL250004720825	0	34	0.0	-12.08	290.89	1.51	-10.57
O=C1NCCC1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720826	0	36	0.0	-15.72	296.03	-1.26	-16.98
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NSN=C1	REAL250004720827	0	27	0.0	-12.26	252.17	-1.37	-13.63
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004720828	0	30	0.0	-11.98	285.47	2.33	-9.65
CN1C=NC=C1CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720829	0	38	0.0	-15.95	317.97	3.35	-12.60
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004720830	0	26	0.0	-9.35	258.01	1.33	-8.02
CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)SN=N1	REAL250004720831	0	30	0.0	-11.96	267.02	-0.20	-12.16
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN2CCCC2=C1	REAL250004720832	0	36	0.0	-16.75	300.99	1.20	-15.55
CC(C)(O)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720833	0	35	0.0	-10.30	284.55	-1.55	-11.85
C=C(Cl)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720834	0	26	0.0	-10.95	241.87	0.71	-10.24
CCC(CC(F)F)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720835	0	37	0.0	-11.22	292.65	2.30	-8.92
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN=CS1	REAL250004720836	0	28	0.0	-11.11	259.16	-0.07	-11.18
CCC(CC)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720837	0	37	0.0	-8.96	282.97	2.46	-6.50
CCC(C)(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720838	0	40	0.0	-9.42	305.61	2.60	-6.82
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC2CC2C1	REAL250004720839	0	39	0.0	-9.66	299.85	3.43	-6.23
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCCO1	REAL250004720840	0	39	0.0	-10.65	310.69	1.57	-9.08
CC1=NC(C)=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720841	0	34	0.0	-13.75	285.95	-1.22	-14.97
CN1N=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720842	0	31	0.0	-14.11	271.32	-1.11	-15.22
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSN=N1	REAL250004720843	0	27	0.0	-14.77	253.09	-0.94	-15.71
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSC=C1	REAL250004720844	0	29	0.0	-9.94	264.56	1.63	-8.31
CC(C)N1N=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720845	0	37	0.0	-12.99	303.90	2.72	-10.27
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC=C(Cl)Cl	REAL250004720846	0	26	0.0	-9.35	258.01	1.33	-8.02
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NC(C)=N1	REAL250004720847	0	36	0.0	-13.49	307.71	1.23	-12.26
N#CCC1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004720848	0	33	0.0	-16.38	275.04	2.57	-13.81
CC1CCCCC1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720849	0	41	0.0	-9.12	309.59	3.25	-5.87
CC1=NOC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720850	0	31	0.0	-12.71	264.37	0.66	-12.05
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CCC1	REAL250004720851	0	38	0.0	-9.75	305.82	3.29	-6.46
COCC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)OC	REAL250004720852	0	36	0.0	-11.75	295.80	-0.21	-11.96
CCCC(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720853	0	43	0.0	-9.58	336.45	3.91	-5.67
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004720854	0	35	0.0	-13.70	301.52	2.36	-11.34
COC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CCC1	REAL250004720855	0	39	0.0	-9.28	306.48	1.53	-7.75
CC1(C)CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004720856	0	38	0.0	-9.36	302.79	2.85	-6.51
CCOC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C1CC1	REAL250004720857	0	39	0.0	-10.32	315.88	2.06	-8.26
C#CCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720858	0	31	0.0	-13.79	273.04	1.07	-12.72
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC=CC1	REAL250004720859	0	33	0.0	-9.65	266.76	2.39	-7.26
CC(C)=CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720860	0	35	0.0	-9.61	288.17	2.43	-7.18
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCC1	REAL250004720861	0	35	0.0	-9.54	284.28	2.51	-7.03
CC1(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)COC1	REAL250004720862	0	33	0.0	-10.35	263.77	0.04	-10.31
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004720863	0	31	0.0	-14.06	271.37	0.83	-13.23
CC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004720864	0	30	0.0	-14.43	275.64	-0.51	-14.94
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2CC2C1	REAL250004720865	0	36	0.0	-9.41	283.23	3.15	-6.26
CC1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720866	0	31	0.0	-14.58	271.86	-1.76	-16.34
O=C1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)CN1	REAL250004720867	0	33	0.0	-14.82	271.73	-2.05	-16.87
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=COC(C2CC2)=N1	REAL250004720868	0	35	0.0	-14.20	303.36	-0.39	-14.59
COC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720870	0	32	0.0	-13.60	282.38	-1.72	-15.32
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(F)(F)C1	REAL250004720871	0	35	0.0	-12.03	288.24	2.42	-9.61
CC1OCCC1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720872	0	36	0.0	-9.80	286.81	0.70	-9.10
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1F	REAL250004720873	0	35	0.0	-11.16	301.14	3.39	-7.77
COC1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004720874	0	36	0.0	-10.61	295.70	0.72	-9.89
CC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C(C)(C)C	REAL250004720875	0	40	0.0	-9.00	298.04	2.33	-6.67
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2(CCC2)C1	REAL250004720876	0	39	0.0	-9.34	311.62	3.59	-5.75
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CC1	REAL250004720877	0	35	0.0	-9.91	289.25	2.77	-7.14
CCC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1	REAL250004720878	0	38	0.0	-10.25	317.36	4.13	-6.12
CC1=NOC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720879	0	31	0.0	-12.71	264.37	0.66	-12.05
CC(C)C(O)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720880	0	38	0.0	-10.16	302.63	-0.53	-10.69
CC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720881	0	31	0.0	-13.70	271.86	-1.73	-15.43
O=C1OCCN1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720883	0	34	0.0	-19.48	291.00	-0.17	-19.65
CN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720884	0	32	0.0	-18.82	270.97	-0.66	-19.48
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NS1	REAL250004720885	0	28	0.0	-11.94	259.26	0.50	-11.44
CN1C=NC=C1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720886	0	35	0.0	-14.23	296.50	2.57	-11.66
CN1N=CC=C1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720887	0	35	0.0	-13.02	296.22	1.00	-12.02
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720888	0	30	0.0	-13.78	276.45	1.36	-12.42
CC1=CON=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720889	0	31	0.0	-13.69	265.60	0.65	-13.04
CC(F)(F)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720890	0	34	0.0	-13.15	290.12	2.11	-11.04
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC12CCOC2	REAL250004720891	0	37	0.0	-10.92	301.09	1.05	-9.87
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC[C@@H]1C[C@H]1C1CC1	REAL250004720892	0	39	0.0	-9.63	321.17	4.25	-5.38
CC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)S1	REAL250004720893	0	31	0.0	-11.38	281.15	0.64	-10.74
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1CC1	REAL250004720894	0	33	0.0	-11.83	279.07	0.54	-11.29
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN=CS1	REAL250004720895	0	27	0.0	-14.29	253.68	-1.23	-15.52
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2CCC1CC2	REAL250004720896	0	42	0.0	-9.04	309.70	3.86	-5.18
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CC=NS1	REAL250004720897	0	31	0.0	-12.25	280.76	1.26	-10.99
CC[C@@H]1C[C@H]1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720898	0	35	0.0	-9.70	288.96	2.69	-7.01
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN=NS1	REAL250004720899	0	27	0.0	-12.16	253.16	-0.67	-12.83
COC1=CC=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720900	0	35	0.0	-13.55	299.17	0.18	-13.37
COC1=CC=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720901	0	35	0.0	-13.23	301.62	-0.65	-13.88
N#CC1=CN=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720902	0	32	0.0	-12.85	290.09	1.30	-11.55
CC(F)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720903	0	31	0.0	-10.96	263.36	1.28	-9.68
COCC(CN1C(=O)[C@@H]2CCCN2S1(=O)=O)C(C)C	REAL250004720904	0	41	0.0	-10.16	314.74	1.42	-8.74
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C(C)N=N1	REAL250004720905	0	36	0.0	-15.79	301.03	1.19	-14.60
CCC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720906	0	34	0.0	-13.27	293.30	-0.97	-14.24
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC1CCOC1	REAL250004720907	0	37	0.0	-12.09	304.42	-0.77	-12.86
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN=NS1	REAL250004720908	0	27	0.0	-12.16	253.16	-0.67	-12.83
CCC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C(C)=NO1	REAL250004720909	0	37	0.0	-11.33	304.97	2.30	-9.03
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC2(CC2)CC1	REAL250004720910	0	42	0.0	-9.35	323.07	4.12	-5.23
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSC=C1	REAL250004720911	0	29	0.0	-9.94	264.56	1.63	-8.31
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCOC1CCC1	REAL250004720912	0	39	0.0	-11.74	318.85	1.86	-9.88
C=C(C)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720913	0	35	0.0	-10.14	291.82	2.43	-7.71
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1=CC=C(F)C=C1	REAL250004720914	0	35	0.0	-10.85	302.32	3.52	-7.33
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCCC1CC1	REAL250004720915	0	41	0.0	-9.85	332.26	4.34	-5.51
CC1=CON=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720916	0	31	0.0	-13.69	265.60	0.65	-13.04
CC1=NC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=N1	REAL250004720917	0	33	0.0	-12.75	286.05	0.67	-12.08
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCOC(F)F	REAL250004720918	0	29	0.0	-12.41	258.45	-0.86	-13.27
C#CCCCCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720919	0	39	0.0	-11.21	327.91	4.06	-7.15
CC1=CN(C)N=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720920	0	35	0.0	-14.44	293.46	1.09	-13.35
CC(C)C1=CN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720921	0	37	0.0	-14.09	314.14	-0.33	-14.42
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CON=C1C1CC1	REAL250004720923	0	35	0.0	-13.16	301.49	2.49	-10.67
CC1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004720924	0	35	0.0	-9.48	282.84	2.38	-7.10
CN1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720925	0	32	0.0	-15.21	277.28	0.40	-14.81
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC=CCC1	REAL250004720926	0	39	0.0	-9.50	298.71	3.21	-6.29
CCC(C)CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720927	0	37	0.0	-9.43	293.31	2.36	-7.07
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=C1C	REAL250004720928	0	38	0.0	-10.78	312.84	3.88	-6.90
CC(C)C1=NOC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720929	0	37	0.0	-11.35	300.39	2.32	-9.03
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC12CC2	REAL250004720930	0	33	0.0	-9.91	278.65	2.72	-7.19
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC#CC1CC1	REAL250004720931	0	31	0.0	-12.27	274.05	2.72	-9.55
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCN1C=NC=N1	REAL250004720932	0	34	0.0	-18.37	293.33	2.87	-15.50
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(F)C1	REAL250004720933	0	35	0.0	-11.54	281.92	2.36	-9.18
CCC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720934	0	34	0.0	-13.45	292.84	1.60	-11.85
N#CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=C1	REAL250004720935	0	32	0.0	-13.77	290.31	1.27	-12.50
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(F)CC1	REAL250004720936	0	38	0.0	-10.48	296.46	2.85	-7.63
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=CC(F)=N1	REAL250004720937	0	31	0.0	-15.07	275.84	0.81	-14.26
C[C@@H]1CCC[C@H]1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720938	0	38	0.0	-9.01	294.94	3.09	-5.92
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CS1	REAL250004720939	0	31	0.0	-12.48	281.00	0.40	-12.08
CC1=NSC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720940	0	31	0.0	-12.15	281.01	1.10	-11.05
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCCC1CC1	REAL250004720941	0	38	0.0	-9.77	310.77	3.56	-6.21
CC1(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004720942	0	35	0.0	-9.54	284.00	2.33	-7.21
C#CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720943	0	31	0.0	-17.74	280.47	-1.21	-18.95
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC(F)C1	REAL250004720944	0	32	0.0	-11.55	269.10	1.83	-9.72
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NN=C2CCCN12	REAL250004720945	0	35	0.0	-18.78	293.62	2.25	-16.53
C#CCNC(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720946	0	31	0.0	-17.74	280.47	-1.21	-18.95
N#CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C=CS1	REAL250004720947	0	30	0.0	-13.48	276.64	2.06	-11.42
CCC1=NOC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720948	0	34	0.0	-13.45	292.84	1.60	-11.85
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CSC=N1	REAL250004720949	0	28	0.0	-12.41	259.07	-0.31	-12.72
CC(CC(F)F)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720950	0	34	0.0	-11.47	280.57	1.85	-9.62
CC1=CC=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C(F)=C1	REAL250004720951	0	35	0.0	-12.05	296.22	3.54	-8.51
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCCC(F)C1	REAL250004720952	0	38	0.0	-9.89	298.04	2.92	-6.97
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1C=CCC1	REAL250004720953	0	33	0.0	-9.95	267.10	2.09	-7.86
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC(=O)NC1	REAL250004720954	0	36	0.0	-15.26	288.85	-1.21	-16.47
CCCN1C=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=N1	REAL250004720955	0	38	0.0	-14.78	320.35	2.02	-12.76
C=C(Cl)CCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720956	0	32	0.0	-11.11	287.49	2.30	-8.81
C[C@@H]1[C@@H](CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1(F)F	REAL250004720957	0	32	0.0	-12.64	278.28	2.02	-10.62
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CC2CCC1C2	REAL250004720958	0	42	0.0	-9.43	320.49	3.97	-5.46
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CN(C2CC2)N=N1	REAL250004720959	0	35	0.0	-17.49	300.95	0.71	-16.78
CC1=CC=C(F)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720960	0	35	0.0	-11.86	295.26	3.55	-8.31
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC1(F)F	REAL250004720962	0	29	0.0	-10.89	259.18	1.41	-9.48
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1C=CCCC1	REAL250004720963	0	36	0.0	-9.97	283.87	2.69	-7.28
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NOCC1	REAL250004720964	0	30	0.0	-16.73	259.17	-0.50	-17.23
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC=C1CCOCC1	REAL250004720965	0	37	0.0	-11.02	298.27	1.15	-9.87
CC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=CC=C1F	REAL250004720966	0	35	0.0	-10.48	301.13	3.38	-7.10
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2(CCC2)C1	REAL250004720967	0	39	0.0	-9.34	311.62	3.59	-5.75
CC1CC(C)(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004720968	0	38	0.0	-8.99	291.31	2.88	-6.11
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2(CC2)C1	REAL250004720969	0	36	0.0	-9.75	294.17	3.12	-6.63
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCCC1	REAL250004720970	0	41	0.0	-9.47	316.82	3.60	-5.87
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCOCC1	REAL250004720971	0	39	0.0	-10.98	307.90	1.23	-9.75
CCN(C)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720972	0	35	0.0	-18.78	292.79	0.36	-18.42
CCN(CC)C(=O)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720973	0	38	0.0	-16.79	312.61	1.27	-15.52
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCCC1CCCC1	REAL250004720974	0	41	0.0	-9.64	321.84	3.81	-5.83
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1C=CCCCC1	REAL250004720975	0	39	0.0	-8.98	292.64	3.06	-5.92
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1COCCO1	REAL250004720976	0	37	0.0	-11.65	301.57	-0.32	-11.97
CC1(CCCN2C(=O)[C@@H]3CCCN3S2(=O)=O)CC1	REAL250004720977	0	38	0.0	-9.75	305.60	3.14	-6.61
CC1(C)CC1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720978	0	38	0.0	-9.58	307.69	3.14	-6.44
COC[C@@H](CN1C(=O)[C@@H]2CCCN2S1(=O)=O)OC	REAL250004720979	0	36	0.0	-12.11	298.61	-1.12	-13.23
CCC1=CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004720980	0	34	0.0	-13.60	292.82	1.61	-11.99
CCC1=NN=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004720981	0	33	0.0	-16.82	288.17	-3.61	-20.43
CC1=C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)N(C)N=C1	REAL250004720982	0	35	0.0	-11.69	284.79	0.92	-10.77
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CC2(CC2F)C1	REAL250004720983	0	36	0.0	-12.09	301.40	3.23	-8.86
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC(C2CC2)=NO1	REAL250004720984	0	35	0.0	-13.70	301.52	2.36	-11.34
CC1CCC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004720985	0	38	0.0	-9.20	293.77	3.20	-6.00
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=C(F)N=C1	REAL250004720986	0	31	0.0	-12.50	275.71	0.85	-11.65
CC(CCN1C(=O)[C@@H]2CCCN2S1(=O)=O)C(F)F	REAL250004720987	0	34	0.0	-11.76	286.02	1.93	-9.83
COCCOCCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720988	0	39	0.0	-14.03	325.31	-0.27	-14.30
CC1CCOC1CCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720989	0	39	0.0	-10.78	307.05	1.15	-9.63
CC(C)CCOCCN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720990	0	41	0.0	-11.25	327.81	2.62	-8.63
CCCC(CCC)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720991	0	43	0.0	-8.75	325.45	3.99	-4.76
CCC(C)CC(C)CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720992	0	43	0.0	-8.86	326.39	3.83	-5.03
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=CC=NC=N1	REAL250004720993	0	30	0.0	-13.08	264.23	0.67	-12.41
CC1=CN=C(F)C(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C1	REAL250004720994	0	34	0.0	-14.76	290.22	1.65	-13.11
CC1=CC(F)=NC=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004720995	0	34	0.0	-15.71	290.83	1.65	-14.06
CC1=NC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=C(C)O1	REAL250004720996	0	34	0.0	-13.86	285.93	-1.24	-15.10
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1=NC=CS1	REAL250004720997	0	28	0.0	-11.92	259.19	-0.17	-12.09
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCN1C=CC=N1	REAL250004720998	0	32	0.0	-13.40	276.95	0.67	-12.73
O=C1[C@@H]2CCCN2S(=O)(=O)N1CCC1CCCOC1	REAL250004720999	0	39	0.0	-10.60	307.74	1.23	-9.37
CC1CCC(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)O1	REAL250004721000	0	39	0.0	-11.08	313.71	1.53	-9.55
CN1C=C(CCN2C(=O)[C@@H]3CCCN3S2(=O)=O)N=N1	REAL250004721001	0	34	0.0	-17.08	292.86	-0.07	-17.15
CC1(C)CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)=NO1	REAL250004721002	0	36	0.0	-17.76	300.99	0.88	-16.88
C=C1CC(CN2C(=O)[C@@H]3CCCN3S2(=O)=O)C1	REAL250004721003	0	33	0.0	-10.02	275.60	2.25	-7.77
CC1=NC=CN=C1CN1C(=O)[C@@H]2CCCN2S1(=O)=O	REAL250004721004	0	33	0.0	-13.32	277.70	-0.43	-13.75
O=C1[C@@H]2CCCN2S(=O)(=O)N1CC1CCC=CCCC1	REAL250004721005	0	42	0.0	-9.87	311.62	3.67	-6.20
CC(=O)N(C)S(=O)(=O)C1=CC=C(Cl)C([N+](=O)[O-])=C1	REAL250004721006	0	27	0.0	-12.50	255.27	3.55	-8.95
CC1=CSC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004721007	0	29	0.0	-14.16	279.61	2.60	-11.56
CNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721008	0	33	0.0	-15.81	285.34	0.71	-15.10
CNC(=O)C1=CC=C2C(=O)N(CCOC)S(=O)(=O)C2=C1	REAL250004721009	0	34	0.0	-17.70	301.36	-0.48	-18.18
CCNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721010	0	36	0.0	-15.04	306.82	1.55	-13.49
CC(C)N1C(=O)C2=CC=C(C(=O)N(C)C)C=C2S1(=O)=O	REAL250004721011	0	36	0.0	-12.69	300.92	2.27	-10.42
CC(C)N1C(=O)C2=CC=C(C(N)=O)C=C2S1(=O)=O	REAL250004721012	0	30	0.0	-15.94	263.41	-0.80	-16.74
COCCN1C(=O)C2=CC=C(C(N)=O)C=C2S1(=O)=O	REAL250004721013	0	31	0.0	-17.88	278.98	-1.62	-19.50
CC(C)N1C(=O)C2=CC=C(C(=O)N(C)C)C=C2S1(=O)=O	REAL250004721014	0	36	0.0	-12.69	300.92	2.27	-10.42
CNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721015	0	33	0.0	-15.81	285.34	0.71	-15.10
CNC(=O)C1=CC=C2C(=O)N(CCOC)S(=O)(=O)C2=C1	REAL250004721016	0	34	0.0	-17.70	301.36	-0.48	-18.18
CCNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721017	0	36	0.0	-15.04	306.82	1.55	-13.49
CC(C)N1C(=O)C2=CC=C(C(=O)NO)C=C2S1(=O)=O	REAL250004721018	0	31	0.0	-20.08	275.97	-0.52	-20.60
CONC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721019	0	34	0.0	-18.14	298.34	1.70	-16.44
CNC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721020	0	33	0.0	-15.81	285.34	0.71	-15.10
CNC(=O)C1=CC=C2C(=O)N(CCOC)S(=O)(=O)C2=C1	REAL250004721021	0	34	0.0	-17.70	301.36	-0.48	-18.18
CCCC(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721022	0	35	0.0	-14.72	309.46	4.83	-9.89
CC(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721023	0	29	0.0	-15.38	267.67	3.28	-12.10
CCC(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721024	0	32	0.0	-14.94	287.96	4.06	-10.88
O=C(OCCN1C(=O)C2=CC=CC=C2S1(=O)=O)C1CC1	REAL250004721025	0	33	0.0	-15.28	298.45	4.85	-10.43
CC(C)C(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721026	0	35	0.0	-14.53	304.87	4.80	-9.73
COCC(=O)OCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721027	0	33	0.0	-17.20	300.68	3.02	-14.18
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCCO	REAL250004721028	0	30	0.0	-19.35	280.77	-0.13	-19.48
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COC(=O)C1=CC=C2C(=O)N(C3CC3)S(=O)(=O)C2=C1	REAL250004721142	0	30	0.0	-11.99	272.91	3.21	-8.78
COC(=O)C1=CC=C2C(=O)N(CC(C)C)S(=O)(=O)C2=C1	REAL250004721143	0	35	0.0	-11.27	303.86	3.77	-7.50
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CCCC1	REAL250004721144	0	30	0.0	-11.48	253.23	3.70	-7.78
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CCCCCCC1	REAL250004721145	0	39	0.0	-10.89	294.21	5.16	-5.73
CCC(CC)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721146	0	32	0.0	-10.77	267.90	4.39	-6.38
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CCCCCC1	REAL250004721147	0	36	0.0	-10.86	283.91	4.80	-6.06
CC(=O)NCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721148	0	30	0.0	-19.60	273.90	0.20	-19.40
COCCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721149	0	33	0.0	-13.52	299.76	1.84	-11.68
COC(=O)C1=CC=C2C(=O)N(CCCO)S(=O)(=O)C2=C1	REAL250004721150	0	33	0.0	-14.45	300.95	-0.10	-14.55
COC(=O)C1=CC=C2C(=O)N(CC(C)O)S(=O)(=O)C2=C1	REAL250004721151	0	33	0.0	-13.25	298.48	0.31	-12.94
CC1=CC=CC=C1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721152	0	33	0.0	-13.72	286.37	5.76	-7.96
C#CCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721153	0	28	0.0	-13.42	273.82	3.01	-10.41
CN(C)C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721154	0	30	0.0	-20.46	269.45	1.54	-18.92
CC(C)CCC(C)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721155	0	38	0.0	-10.83	308.87	5.49	-5.34
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CCCCC1	REAL250004721156	0	37	0.0	-11.34	310.31	5.85	-5.49
CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721157	0	32	0.0	-11.40	277.60	4.17	-7.23
CC(C1=CC=CC=C1)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721158	0	33	0.0	-12.94	283.70	5.59	-7.35
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC=C1	REAL250004721159	0	30	0.0	-12.15	273.02	4.86	-7.29
O=C1C2=CC=CC=C2S(=O)(=O)N1C1CCCCC1	REAL250004721160	0	33	0.0	-11.25	270.38	4.32	-6.93
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CC=C1	REAL250004721161	0	33	0.0	-12.02	294.52	5.63	-6.39
CC(C1=CC=CS1)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721162	0	30	0.0	-12.24	273.30	4.43	-7.81
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CS1	REAL250004721163	0	30	0.0	-11.99	284.76	4.72	-7.27
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CO1	REAL250004721164	0	30	0.0	-13.32	275.27	3.74	-9.58
COC(=O)C1=CC=C2C(=O)N(C(C)C)S(=O)(=O)C2=C1	REAL250004721165	0	32	0.0	-11.55	283.66	3.07	-8.48
CCC(C)N1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721166	0	35	0.0	-11.22	303.14	4.05	-7.17
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCO1	REAL250004721167	0	31	0.0	-13.92	267.87	2.89	-11.03
CCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721168	0	35	0.0	-11.43	299.10	4.95	-6.48
C[NH+](C)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721169	0	35	1.0	-41.45	292.56	3.91	-37.54
C[NH+](C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721170	0	32	1.0	-41.00	271.07	3.16	-37.84
CN(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721170	1	31	0.0	-11.46	268.44	0.68	-10.78
CCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721171	0	29	0.0	-11.85	268.04	2.49	-9.36
CCN1C(=O)C2=CC(Br)=CC=C2S1(=O)=O	REAL250004721172	0	23	0.0	-9.80	234.37	2.46	-7.34
CCNC(=O)C(C)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721173	0	33	0.0	-19.65	287.11	1.87	-17.78
CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721174	0	27	0.0	-20.39	251.68	-0.38	-20.77
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=C(F)C=C1	REAL250004721175	0	30	0.0	-11.94	279.44	4.93	-7.01
CC1CCCCC1N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721176	0	36	0.0	-10.82	289.39	5.20	-5.62
CC1=CC=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C=C1	REAL250004721177	0	33	0.0	-12.27	294.44	5.54	-6.73
CC(C1CC1)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721178	0	30	0.0	-11.30	255.89	3.79	-7.51
O=C1C2=CC=CC=C2S(=O)(=O)N1CCCC1CCCC1	REAL250004721179	0	39	0.0	-11.40	320.32	5.99	-5.41
COC(=O)C1=CC=C2C(=O)N(C)S(=O)(=O)C2=C1	REAL250004721180	0	26	0.0	-12.10	245.66	1.59	-10.51
CN1C(=O)C2=CC(Br)=CC=C2S1(=O)=O	REAL250004721181	0	20	0.0	-10.19	212.44	1.55	-8.64
CCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721182	0	29	0.0	-11.85	268.04	2.49	-9.36
CCN1C(=O)C2=CC(Br)=CC=C2S1(=O)=O	REAL250004721183	0	23	0.0	-9.80	234.37	2.46	-7.34
CC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004721184	0	33	0.0	-12.26	294.44	5.53	-6.73
CC[NH+]1CCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004721185	0	39	1.0	-40.54	306.19	4.78	-35.76
CCN1CCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004721185	1	38	0.0	-11.51	304.30	2.58	-8.93
CC(C)OC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721186	0	35	0.0	-13.20	310.68	4.23	-8.97
CC(=O)NCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721187	0	33	0.0	-17.14	295.42	0.95	-16.19
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1=CC=CC=N1	REAL250004721188	0	32	0.0	-14.38	288.70	3.85	-10.53
COC(=O)C1=CC=C2C(=O)N(CC3CC3)S(=O)(=O)C2=C1	REAL250004721189	0	33	0.0	-11.60	299.70	4.05	-7.55
C[NH+]1CCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004721190	0	36	1.0	-41.60	289.00	4.14	-37.46
CN1CCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)CC1	REAL250004721190	1	35	0.0	-11.71	286.33	1.78	-9.93
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CO1	REAL250004721191	0	27	0.0	-13.94	253.78	2.99	-10.95
CC1=CSC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004721192	0	29	0.0	-14.16	279.61	2.60	-11.56
COCCOCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721193	0	37	0.0	-15.50	323.76	1.91	-13.59
COC1=CC=C(N2C(=O)C3=CC=CC=C3S2(=O)=O)C=C1	REAL250004721194	0	31	0.0	-13.69	273.40	3.66	-10.03
CC[NH+](CC)CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721195	0	41	1.0	-39.86	323.79	5.00	-34.86
CCOCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721196	0	33	0.0	-13.38	290.14	2.64	-10.74
CCCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721197	0	32	0.0	-11.45	289.53	3.24	-8.21
CCCCOCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721198	0	39	0.0	-13.18	333.14	4.22	-8.96
CC1CCCC(N2C(=O)C3=CC=CC=C3S2(=O)=O)C1C	REAL250004721199	0	39	0.0	-10.98	284.98	5.62	-5.36
C[NH+](C)CC(C)(C)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721200	0	41	1.0	-40.89	304.89	5.08	-35.81
CC(C)OCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721201	0	36	0.0	-13.27	310.41	3.39	-9.88
CC(C)NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721202	0	33	0.0	-19.92	293.80	1.28	-18.64
CCCNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721203	0	33	0.0	-19.78	294.67	1.23	-18.55
CC(C1=CC=CN=C1)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721204	0	32	0.0	-14.82	278.91	3.90	-10.92
CCCCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721205	0	35	0.0	-11.48	311.03	4.02	-7.46
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CC=N1	REAL250004721206	0	29	0.0	-14.41	267.98	3.05	-11.36
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=NC=C1	REAL250004721207	0	29	0.0	-13.17	267.91	3.10	-10.07
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=CC=CN=C1	REAL250004721208	0	29	0.0	-13.81	267.86	3.08	-10.73
COCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721209	0	30	0.0	-13.41	268.28	1.68	-11.73
CC(C)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721210	0	32	0.0	-11.29	273.68	3.89	-7.40
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCCC1	REAL250004721211	0	36	0.0	-11.10	290.93	5.01	-6.09
COC(=O)C1=CC=C2C(=O)N(C)S(=O)(=O)C2=C1	REAL250004721212	0	26	0.0	-12.10	245.66	1.59	-10.51
CN1C(=O)C2=CC(Br)=CC=C2S1(=O)=O	REAL250004721213	0	20	0.0	-10.19	212.44	1.55	-8.64
C=CCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250004721214	0	30	0.0	-11.65	280.85	3.05	-8.60
N#CC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004721215	0	31	0.0	-14.31	293.89	5.25	-9.06
CCCC(C)N1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004721216	0	32	0.0	-11.07	269.81	4.18	-6.89
CC(=O)[N-]S(=O)(=O)C1=CC=C(N2N=C(C)C=C2C)C=C1	REAL250004721217	0	34	-1.0	-48.83	303.70	2.23	-46.60
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1=CC=CO1	REAL250004721218	0	22	-1.0	-48.06	253.94	0.77	-47.29
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1CC1	REAL250004721219	0	22	-1.0	-45.18	244.39	1.27	-43.91
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721220	0	27	-1.0	-43.60	272.11	1.85	-41.75
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721221	0	30	-1.0	-43.61	298.38	2.81	-40.80
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1=COC=C1	REAL250004721222	0	22	-1.0	-48.22	254.26	0.77	-47.45
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1CCC1	REAL250004721223	0	25	-1.0	-45.29	260.58	1.78	-43.51
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1CCCC1	REAL250004721224	0	28	-1.0	-45.32	276.94	2.37	-42.95
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721225	0	30	-1.0	-42.44	287.08	2.37	-40.07
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721226	0	25	-1.0	-46.19	268.46	0.82	-45.37
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721227	0	25	-1.0	-46.08	263.04	1.77	-44.31
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721228	0	30	-1.0	-43.88	294.45	2.54	-41.34
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721229	0	25	-1.0	-45.98	275.50	1.49	-44.49
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721230	0	28	-1.0	-45.18	289.05	0.31	-44.87
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721231	0	28	-1.0	-46.83	288.68	1.52	-45.31
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721232	0	25	-1.0	-45.93	265.78	1.94	-43.99
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721233	0	30	-1.0	-43.84	288.69	3.01	-40.83
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721234	0	22	-1.0	-44.61	256.94	0.91	-43.70
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721235	0	27	-1.0	-44.53	272.55	1.78	-42.75
CSCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721236	0	25	-1.0	-41.60	278.62	1.72	-39.88
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721237	0	27	-1.0	-44.80	274.31	1.67	-43.13
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721238	0	24	-1.0	-43.85	254.43	1.14	-42.71
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721239	0	27	-1.0	-43.70	276.88	2.02	-41.68
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721240	0	24	-1.0	-43.49	255.38	1.24	-42.25
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721241	0	25	-1.0	-44.31	264.82	2.03	-42.28
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721242	0	25	-1.0	-46.54	266.83	0.57	-45.97
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721243	0	25	-1.0	-46.54	266.83	0.57	-45.97
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721244	0	28	-1.0	-46.52	288.73	1.56	-44.96
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721245	0	28	-1.0	-46.02	289.96	1.63	-44.39
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721246	0	28	-1.0	-46.56	287.90	1.40	-45.16
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721247	0	30	-1.0	-45.46	288.54	2.16	-43.30
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721248	0	28	-1.0	-45.93	286.69	1.10	-44.83
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721249	0	28	-1.0	-46.79	284.89	2.67	-44.12
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1=COC=N1	REAL250004721250	0	21	-1.0	-49.29	248.76	-2.71	-52.00
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721251	0	28	-1.0	-42.10	287.26	0.24	-41.86
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721252	0	26	-1.0	-46.33	281.36	1.40	-44.93
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721253	0	25	-1.0	-43.32	268.19	1.80	-41.52
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721254	0	28	-1.0	-43.66	287.00	2.81	-40.85
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721255	0	30	-1.0	-43.91	288.45	2.34	-41.57
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721256	0	28	-1.0	-47.83	280.33	1.01	-46.82
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721257	0	30	-1.0	-44.60	294.05	2.53	-42.07
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1CC=CC1	REAL250004721258	0	26	-1.0	-44.42	269.39	2.28	-42.14
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721259	0	28	-1.0	-44.56	281.78	2.55	-42.01
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721260	0	25	-1.0	-45.92	268.56	1.85	-44.07
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)CC1	REAL250004721261	0	28	-1.0	-47.05	286.72	2.46	-44.59
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1=COCC1	REAL250004721262	0	24	-1.0	-46.13	261.63	0.36	-45.77
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1)C1CC1	REAL250004721263	0	28	-1.0	-45.08	283.73	2.59	-42.49
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721264	0	28	-1.0	-41.90	289.41	0.52	-41.38
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)CCC1	REAL250004721265	0	28	-1.0	-46.24	279.24	2.29	-43.95
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721266	0	28	-1.0	-43.49	289.69	2.59	-40.90
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1=CCCC1	REAL250004721267	0	26	-1.0	-47.80	271.92	2.37	-45.43
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721268	0	26	-1.0	-47.59	273.04	2.49	-45.10
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721269	0	25	-1.0	-47.13	264.31	1.85	-45.28
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)C1	REAL250004721270	0	28	-1.0	-45.38	281.60	2.42	-42.96
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)CC1	REAL250004721271	0	25	-1.0	-45.92	264.09	1.94	-43.98
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721272	0	23	-1.0	-45.08	269.54	1.39	-43.69
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721273	0	28	-1.0	-45.44	281.01	2.48	-42.96
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721274	0	28	-1.0	-45.45	280.99	2.48	-42.97
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)COC1	REAL250004721275	0	26	-1.0	-41.76	271.11	-0.39	-42.15
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721276	0	25	-1.0	-42.09	272.26	-1.83	-43.92
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721277	0	26	-1.0	-45.07	282.66	2.54	-42.53
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)CC1	REAL250004721278	0	28	-1.0	-44.15	284.88	2.51	-41.64
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721279	0	30	-1.0	-43.61	290.34	2.51	-41.10
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721280	0	25	-1.0	-45.90	265.76	1.94	-43.96
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721281	0	27	-1.0	-44.40	281.15	1.79	-42.61
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721282	0	25	-1.0	-45.93	265.77	1.94	-43.99
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1(F)CCC1	REAL250004721283	0	25	-1.0	-44.08	267.07	1.81	-42.27
CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721284	0	21	-1.0	-43.32	233.88	0.48	-42.84
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721285	0	28	-1.0	-47.45	285.28	2.55	-44.90
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721286	0	28	-1.0	-45.80	287.17	2.71	-43.09
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721287	0	28	-1.0	-45.61	285.05	2.55	-43.06
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721288	0	28	-1.0	-44.61	283.08	2.07	-42.54
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721289	0	28	-1.0	-45.40	281.71	2.70	-42.70
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721290	0	25	-1.0	-47.38	276.23	1.76	-45.62
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721291	0	28	-1.0	-44.34	286.19	2.70	-41.64
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1CC12CC2	REAL250004721292	0	26	-1.0	-46.40	276.83	2.74	-43.66
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)CC1F	REAL250004721293	0	25	-1.0	-41.68	270.30	2.02	-39.66
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1(F)CC1	REAL250004721294	0	22	-1.0	-43.69	251.05	1.32	-42.37
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)CC1	REAL250004721295	0	26	-1.0	-44.32	274.73	0.45	-43.87
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1(CF)CC1	REAL250004721296	0	25	-1.0	-48.81	268.28	2.34	-46.47
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721297	0	28	-1.0	-45.60	290.06	2.63	-42.97
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721298	0	24	-1.0	-39.43	260.41	1.26	-38.17
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721299	0	26	-1.0	-46.76	280.82	0.13	-46.63
O=C(COC1CC1)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721300	0	26	-1.0	-47.04	278.82	1.62	-45.42
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1CCC1F	REAL250004721301	0	25	-1.0	-43.85	267.25	1.86	-41.99
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)[C@@H]1C[C@H]1CF	REAL250004721302	0	25	-1.0	-46.07	272.36	2.08	-43.99
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721303	0	27	-1.0	-39.95	279.31	1.76	-38.19
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721304	0	23	-1.0	-40.60	265.40	1.68	-38.92
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721305	0	23	-1.0	-52.57	261.36	1.57	-51.00
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721306	0	28	-1.0	-43.39	289.80	2.47	-40.92
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1)=C1CC1	REAL250004721307	0	26	-1.0	-47.64	278.78	2.80	-44.84
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1CC(F)C1	REAL250004721308	0	25	-1.0	-45.44	267.25	1.87	-43.57
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721309	0	24	-1.0	-42.54	261.85	1.29	-41.25
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721310	0	25	-1.0	-44.85	271.56	-2.69	-47.54
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1CC1F	REAL250004721311	0	22	-1.0	-40.98	251.19	1.37	-39.61
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721312	0	26	-1.0	-46.10	279.44	2.68	-43.42
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721313	0	25	-1.0	-45.90	265.76	1.94	-43.96
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721314	0	25	-1.0	-44.92	278.41	1.80	-43.12
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721315	0	25	-1.0	-46.60	266.81	0.58	-46.02
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)[C@H]1C	REAL250004721316	0	28	-1.0	-45.02	274.58	2.44	-42.58
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721317	0	24	-1.0	-48.19	274.24	1.36	-46.83
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004721318	0	24	-1.0	-47.14	267.25	2.43	-44.71
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)[C@H]1CC(=O)N1	REAL250004721319	0	23	-1.0	-43.60	258.34	-3.15	-46.75
O=C([N-]S(=O)(=O)C1=CC=C2OCCOC2=C1)C1CC1	REAL250004721320	0	31	-1.0	-51.91	279.91	0.79	-51.12
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004721321	0	36	-1.0	-50.06	307.62	1.38	-48.68
O=C([N-]S(=O)(=O)C1=CC=C2OCCOC2=C1)C1CCC1	REAL250004721322	0	34	-1.0	-51.83	296.13	1.29	-50.54
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004721323	0	34	-1.0	-52.62	298.88	1.32	-51.30
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004721324	0	34	-1.0	-52.40	301.30	1.46	-50.94
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004721325	0	36	-1.0	-51.03	308.07	1.31	-49.72
CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004721326	0	27	-1.0	-49.68	249.09	-0.81	-50.49
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004721327	0	36	-1.0	-51.34	309.83	1.20	-50.14
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004721328	0	33	-1.0	-50.47	289.94	0.67	-49.80
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004721329	0	36	-1.0	-50.30	312.39	1.55	-48.75
CCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004721330	0	33	-1.0	-50.19	290.89	0.77	-49.42
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004721331	0	34	-1.0	-50.74	300.33	1.55	-49.19
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004721332	0	34	-1.0	-49.96	303.70	1.33	-48.63
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004721333	0	34	-1.0	-52.55	304.07	1.38	-51.17
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004721334	0	34	-1.0	-53.70	299.83	1.37	-52.33
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCOC3=C2)CC1	REAL250004721335	0	34	-1.0	-52.50	299.60	1.46	-51.04
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004721336	0	34	-1.0	-52.40	301.29	1.46	-50.94
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004721337	0	34	-1.0	-52.39	301.29	1.46	-50.93
CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004721338	0	30	-1.0	-49.90	269.39	0.01	-49.89
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004721339	0	34	-1.0	-52.40	301.29	1.46	-50.94
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004721340	0	40	-1.0	-53.34	327.12	4.75	-48.59
CC(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)C)=CC=C1C	REAL250004721341	0	36	-1.0	-50.96	296.28	3.15	-47.81
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004721342	0	42	-1.0	-51.83	337.14	4.63	-47.20
CCCC(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)C)=CC=C1C	REAL250004721343	0	42	-1.0	-51.54	338.10	4.73	-46.81
CCC(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)C)=CC=C1C	REAL250004721344	0	39	-1.0	-51.22	316.60	3.96	-47.26
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCOCC2)=C1	REAL250004721345	0	38	-1.0	-52.20	315.02	2.43	-49.77
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=C1	REAL250004721346	0	33	-1.0	-52.73	294.41	2.94	-49.79
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004721347	0	31	-1.0	-55.39	281.85	2.59	-52.80
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004721348	0	31	-1.0	-52.50	272.32	3.09	-49.41
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=C1	REAL250004721349	0	34	-1.0	-56.17	299.44	4.69	-51.48
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC(C)C)=C1	REAL250004721350	0	36	-1.0	-50.64	300.03	3.69	-46.95
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCCCC2)=C1	REAL250004721351	0	40	-1.0	-52.51	323.97	4.85	-47.66
CCCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721352	0	39	-1.0	-51.07	326.29	4.62	-46.45
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)=C1	REAL250004721353	0	31	-1.0	-55.31	290.18	3.74	-51.57
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)C=CO1	REAL250004721354	0	34	-1.0	-54.88	299.75	3.59	-51.29
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)=C1	REAL250004721355	0	38	-1.0	-53.59	316.73	5.02	-48.57
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004721356	0	31	-1.0	-55.56	282.17	2.60	-52.96
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004721357	0	34	-1.0	-52.48	288.51	3.60	-48.88
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004721358	0	37	-1.0	-52.30	306.16	4.19	-48.11
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)=C1	REAL250004721359	0	31	-1.0	-54.50	290.20	3.81	-50.69
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=C1	REAL250004721360	0	39	-1.0	-49.47	314.99	4.18	-45.29
CCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721361	0	34	-1.0	-53.41	296.37	2.66	-50.75
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721362	0	34	-1.0	-53.19	291.23	3.62	-49.57
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCC(C)C)=C1	REAL250004721363	0	39	-1.0	-51.22	322.36	4.37	-46.85
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)=C1	REAL250004721364	0	34	-1.0	-54.77	303.42	2.56	-52.21
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)=C1	REAL250004721365	0	38	-1.0	-51.88	315.83	4.74	-47.14
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CSCC#N)=C1	REAL250004721366	0	32	-1.0	-53.90	305.66	3.38	-50.52
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)=C1	REAL250004721367	0	35	-1.0	-56.08	303.30	4.54	-51.54
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721368	0	34	-1.0	-53.26	303.40	3.30	-49.96
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2COCCO2)=C1	REAL250004721369	0	36	-1.0	-52.40	306.92	1.71	-50.69
COCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721370	0	37	-1.0	-52.67	316.97	2.13	-50.54
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721371	0	37	-1.0	-54.18	316.60	3.35	-50.83
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721372	0	40	-1.0	-52.54	338.82	3.10	-49.44
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCOC(C)C)=C1	REAL250004721373	0	40	-1.0	-49.42	337.60	3.09	-46.33
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721374	0	35	-1.0	-60.99	304.36	3.36	-57.63
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)COCC2CC2)=C1	REAL250004721375	0	38	-1.0	-54.05	328.04	4.25	-49.80
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2CCCC2)=C1	REAL250004721376	0	40	-1.0	-52.27	324.57	5.11	-47.16
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004721377	0	34	-1.0	-53.14	293.69	3.77	-49.37
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721378	0	39	-1.0	-50.69	316.32	4.89	-45.80
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721379	0	42	-1.0	-50.84	347.79	5.40	-45.44
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721380	0	37	-1.0	-58.26	322.59	0.62	-57.64
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2CCCO2)=C1	REAL250004721381	0	38	-1.0	-57.31	317.89	3.37	-53.94
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721382	0	38	-1.0	-51.12	327.88	2.99	-48.13
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721383	0	37	-1.0	-49.21	321.01	0.83	-48.38
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)O1	REAL250004721384	0	34	-1.0	-56.23	303.77	3.43	-52.80
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721385	0	35	-1.0	-52.09	319.13	4.20	-47.89
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)OC=C1	REAL250004721386	0	34	-1.0	-55.76	299.74	3.30	-52.46
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721387	0	37	-1.0	-60.69	318.07	2.33	-58.36
CSCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721388	0	31	-1.0	-51.82	284.86	2.75	-49.07
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721389	0	36	-1.0	-51.65	300.46	3.63	-48.02
CSCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721390	0	34	-1.0	-48.83	306.53	3.53	-45.30
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004721391	0	36	-1.0	-52.05	302.23	3.52	-48.53
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004721392	0	33	-1.0	-51.16	282.34	2.99	-48.17
CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721393	0	36	-1.0	-51.07	304.79	3.84	-47.23
CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721394	0	33	-1.0	-50.81	283.30	3.06	-47.75
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004721395	0	34	-1.0	-51.45	292.74	3.86	-47.59
CC(=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C)C1CC1	REAL250004721396	0	38	-1.0	-53.36	318.72	5.05	-48.31
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)=C1	REAL250004721397	0	38	-1.0	-54.97	317.23	4.91	-50.06
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721398	0	34	-1.0	-53.66	294.74	2.40	-51.26
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721399	0	40	-1.0	-54.34	337.67	4.21	-50.13
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721400	0	40	-1.0	-53.01	334.31	5.18	-47.83
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721401	0	34	-1.0	-53.66	294.74	2.40	-51.26
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)=C1	REAL250004721402	0	40	-1.0	-50.82	329.69	5.13	-45.69
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)COC(C)C)=C1	REAL250004721403	0	37	-1.0	-53.75	316.65	3.40	-50.35
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721404	0	38	-1.0	-53.10	330.68	4.03	-49.07
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)=C1	REAL250004721405	0	35	-1.0	-48.47	302.34	-0.11	-48.58
CCCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721406	0	37	-1.0	-53.43	317.87	3.46	-49.97
COCCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721407	0	40	-1.0	-50.44	338.47	2.91	-47.53
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721408	0	37	-1.0	-53.77	315.82	3.24	-50.53
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)=C1	REAL250004721409	0	34	-1.0	-50.20	297.95	3.03	-47.17
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721410	0	39	-1.0	-52.80	316.45	4.01	-48.79
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721411	0	37	-1.0	-53.09	314.61	2.94	-50.15
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721412	0	42	-1.0	-50.75	339.74	5.11	-45.64
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCCOC2)=C1	REAL250004721413	0	38	-1.0	-50.00	314.98	2.46	-47.54
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)=C1	REAL250004721414	0	30	-1.0	-58.03	285.14	1.50	-56.53
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721415	0	37	-1.0	-54.24	312.81	4.50	-49.74
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)N=CO1	REAL250004721416	0	33	-1.0	-56.37	296.26	-0.04	-56.41
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)=C1	REAL250004721417	0	40	-1.0	-53.62	324.18	4.70	-48.92
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004721418	0	30	-1.0	-56.41	276.69	-0.90	-57.31
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721419	0	37	-1.0	-49.13	315.17	2.09	-47.04
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721420	0	35	-1.0	-53.71	309.28	3.24	-50.47
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721421	0	40	-1.0	-53.25	339.37	4.25	-49.00
C=CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721422	0	34	-1.0	-50.56	296.11	3.62	-46.94
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004721423	0	37	-1.0	-51.10	314.91	4.63	-46.47
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)=C1	REAL250004721424	0	39	-1.0	-51.06	316.36	4.18	-46.88
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)=C1	REAL250004721425	0	42	-1.0	-50.20	328.28	4.53	-45.67
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721426	0	37	-1.0	-55.00	308.24	2.85	-52.15
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721427	0	39	-1.0	-51.88	321.96	4.38	-47.50
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)=C1	REAL250004721428	0	42	-1.0	-51.43	338.53	4.77	-46.66
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004721429	0	35	-1.0	-51.86	297.38	4.10	-47.76
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2CCOC2)=C1	REAL250004721430	0	38	-1.0	-51.28	316.01	2.36	-48.92
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004721431	0	37	-1.0	-51.87	309.71	4.37	-47.50
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721432	0	42	-1.0	-49.73	329.22	4.69	-45.04
CCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721433	0	34	-1.0	-53.37	296.47	3.70	-49.67
CCC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)CC1	REAL250004721434	0	37	-1.0	-54.20	314.70	4.27	-49.93
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCC2CCC2)=C1	REAL250004721435	0	40	-1.0	-51.44	331.53	5.16	-46.28
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004721436	0	33	-1.0	-53.73	289.13	2.36	-51.37
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=C1	REAL250004721437	0	37	-1.0	-52.22	311.64	4.42	-47.80
CCC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)CCC1	REAL250004721438	0	40	-1.0	-54.55	324.92	4.62	-49.93
CCOCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721439	0	37	-1.0	-49.04	317.33	2.33	-46.71
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=C1	REAL250004721440	0	37	-1.0	-53.62	307.70	4.15	-49.47
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721441	0	37	-1.0	-51.00	317.61	4.41	-46.59
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)CC1	REAL250004721442	0	40	-1.0	-54.67	336.20	5.04	-49.63
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004721443	0	35	-1.0	-55.12	299.84	4.20	-50.92
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)=C1	REAL250004721444	0	35	-1.0	-61.30	308.18	4.39	-56.91
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004721445	0	35	-1.0	-54.99	300.97	4.31	-50.68
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)=C1	REAL250004721446	0	38	-1.0	-55.05	316.51	2.48	-52.57
CCC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)COC1	REAL250004721447	0	38	-1.0	-53.22	316.11	2.21	-51.01
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721448	0	40	-1.0	-51.89	332.95	2.80	-49.09
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721449	0	40	-1.0	-52.89	325.99	4.96	-47.93
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721450	0	34	-1.0	-54.45	292.23	3.68	-50.77
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=C1	REAL250004721451	0	38	-1.0	-53.92	319.63	5.03	-48.89
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721452	0	42	-1.0	-51.51	332.38	4.85	-46.66
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C)CC	REAL250004721453	0	40	-1.0	-52.66	331.57	5.12	-47.54
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)=C1	REAL250004721454	0	40	-1.0	-54.53	326.78	4.84	-49.69
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCSC2)=C1	REAL250004721455	0	35	-1.0	-47.35	304.65	3.92	-43.43
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=C1	REAL250004721456	0	37	-1.0	-52.47	308.27	4.19	-48.28
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004721457	0	34	-1.0	-53.11	292.02	3.76	-49.35
CSC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721458	0	32	-1.0	-52.34	297.45	3.24	-49.10
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=C1	REAL250004721459	0	37	-1.0	-52.57	308.93	4.30	-48.27
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004721460	0	40	-1.0	-49.68	333.83	2.72	-46.96
CS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CC=N2)C=C1	REAL250004722461	0	31	-1.0	-57.06	288.27	2.21	-54.85
CS(=O)(=O)[N-]C(=O)CCC1=NC=C(C2=CC=CC=C2)O1	REAL250004722462	0	33	-1.0	-48.70	303.47	0.43	-48.27
CS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2S1	REAL250004722463	0	26	-1.0	-49.40	249.83	1.99	-47.41
CS(=O)(=O)[N-]C(=O)C1CC(=O)NC2=CC(F)=CC=C21	REAL250004722464	0	29	-1.0	-49.05	269.92	-0.46	-49.51
CC1=CC=C2CC(C(=O)[N-]S(C)(=O)=O)SC2=C1	REAL250004722465	0	29	-1.0	-49.61	271.28	2.65	-46.96
CC(C(=O)[N-]S(C)(=O)=O)N1C(=O)OC2=CC=CC=C21	REAL250004722466	0	30	-1.0	-61.60	274.68	1.84	-59.76
CN1C(=O)N(CC(=O)[N-]S(C)(=O)=O)C2=CC=CC=C21	REAL250004722467	0	31	-1.0	-59.49	286.47	1.89	-57.60
CS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(F)(F)F)N=C1	REAL250004722468	0	27	-1.0	-44.80	273.03	-1.32	-46.12
CS(=O)(=O)[N-]C(=O)C1CCN(S(C)(=O)=O)CC1	REAL250004722469	0	32	-1.0	-49.75	283.89	-2.87	-52.62
CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC2=CC=CN=C12	REAL250004722470	0	30	-1.0	-60.51	277.62	2.20	-58.31
CS(=O)(=O)[N-]C(=O)C1=CC=C(SC(F)F)C=C1	REAL250004722471	0	25	-1.0	-50.02	254.15	1.81	-48.21
CC1=NN2C(=C1)N=CC(C(=O)[N-]S(C)(=O)=O)=C2C	REAL250004722472	0	29	-1.0	-45.62	269.38	0.33	-45.29
CC1=NN(C)C2=NC(C)=CC(C(=O)[N-]S(C)(=O)=O)=C12	REAL250004722473	0	32	-1.0	-48.58	285.58	0.58	-48.00
CC1=C(CC(=O)[N-]S(C)(=O)=O)N=C(C2=CC=CC=C2)O1	REAL250004722474	0	33	-1.0	-55.27	303.23	0.27	-55.00
CC(=O)NC1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722475	0	32	-1.0	-56.73	292.81	0.57	-56.16
CS(=O)(=O)[N-]C(=O)C1=CN(CC2=CC=CC=C2)N=N1	REAL250004722476	0	30	-1.0	-51.91	285.32	0.62	-51.29
CS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004722477	0	29	-1.0	-50.46	264.24	-0.24	-50.70
C=CCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1OC	REAL250004722478	0	33	-1.0	-51.12	297.88	1.30	-49.82
CC(=O)N1CCC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004722479	0	32	-1.0	-51.83	280.99	1.45	-50.38
CC1=CC=CC2=C1N=CN(CC(=O)[N-]S(C)(=O)=O)C2=O	REAL250004722480	0	32	-1.0	-55.92	292.69	2.51	-53.41
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC2=C1OC(C)C2	REAL250004722481	0	33	-1.0	-51.03	290.98	0.45	-50.58
CS(=O)(=O)[N-]C(=O)CC1=CC=C(C(F)(F)F)C=C1	REAL250004722482	0	27	-1.0	-44.07	265.61	2.15	-41.92
CS(=O)(=O)[N-]C(=O)CCN1C=NC2=CC=CC=C2C1=O	REAL250004722483	0	32	-1.0	-51.89	293.56	2.10	-49.79
CS(=O)(=O)[N-]C(=O)C=CC1=CC(Cl)=CC=C1Cl	REAL250004722484	0	25	-1.0	-48.75	267.78	2.60	-46.15
CS(=O)(=O)[N-]C(=O)C=CC1=CC(Cl)=CC(Cl)=C1	REAL250004722485	0	25	-1.0	-45.75	270.27	2.69	-43.06
COC1=CC=CC(CCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004722486	0	31	-1.0	-48.57	277.78	1.25	-47.32
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1=CC=CC=C1	REAL250004722487	0	31	-1.0	-51.27	279.81	2.03	-49.24
COC1=CC=C(SCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722488	0	32	-1.0	-47.09	296.54	1.70	-45.39
CC1=CC=C(CCC(=O)[N-]S(C)(=O)=O)C=C1Cl	REAL250004722489	0	30	-1.0	-45.87	283.74	3.05	-42.82
CS(=O)(=O)[N-]C(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL250004722490	0	32	-1.0	-53.64	294.91	3.46	-50.18
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC(OC)=C1OC	REAL250004722491	0	33	-1.0	-49.33	296.29	-0.29	-49.62
CS(=O)(=O)[N-]C(=O)C1=CN=CC(Br)=C1	REAL250004722492	0	20	-1.0	-44.68	220.80	-0.62	-45.30
CS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1Cl	REAL250004722493	0	24	-1.0	-49.93	246.24	1.60	-48.33
CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1Cl	REAL250004722494	0	21	-1.0	-47.10	233.75	1.54	-45.56
CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC(Cl)=C1	REAL250004722495	0	21	-1.0	-44.53	237.96	1.57	-42.96
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC(OC)=C1	REAL250004722496	0	29	-1.0	-53.75	263.44	-0.82	-54.57
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)C=C1	REAL250004722497	0	31	-1.0	-51.70	278.60	3.98	-47.72
CS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=C(Cl)C=C1	REAL250004722498	0	29	-1.0	-44.92	285.22	2.29	-42.63
CC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1[N+](=O)[O-]	REAL250004722499	0	26	-1.0	-42.96	248.64	1.74	-41.22
CS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1Cl	REAL250004722500	0	24	-1.0	-44.91	257.84	2.09	-42.82
CS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=C(F)C=C1	REAL250004722501	0	29	-1.0	-45.12	274.89	1.84	-43.28
CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C(F)(F)F)=C1	REAL250004722502	0	28	-1.0	-49.02	275.52	2.66	-46.36
COC1=CC=CC=C1CCC(=O)[N-]S(C)(=O)=O	REAL250004722503	0	31	-1.0	-51.16	276.60	1.31	-49.85
CCC1=CC=C2C(CC(=O)[N-]S(C)(=O)=O)=COC2=C1	REAL250004722504	0	33	-1.0	-50.71	297.65	2.95	-47.76
CC(=O)C1=CC=CC(OCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004722505	0	30	-1.0	-59.41	277.06	1.35	-58.06
CC(C)C1=CC=CC=C1OCC(=O)[N-]S(C)(=O)=O	REAL250004722506	0	34	-1.0	-52.07	294.41	2.91	-49.16
CS(=O)(=O)[N-]C(=O)C=CC1=NC2=CC=CC=C2S1	REAL250004722507	0	27	-1.0	-50.96	271.73	1.39	-49.57
CC1=CC=CC(C)=C1OCC(=O)[N-]S(C)(=O)=O	REAL250004722508	0	31	-1.0	-52.03	277.55	2.40	-49.63
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CO1	REAL250004722509	0	28	-1.0	-53.36	267.58	-2.39	-55.75
CS(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004722510	0	24	-1.0	-54.10	238.71	1.80	-52.30
CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C#N	REAL250004722511	0	26	-1.0	-57.03	255.63	1.88	-55.15
CC1=CC=C(CCC(=O)[N-]S(C)(=O)=O)C(C)=C1	REAL250004722512	0	33	-1.0	-47.19	285.02	3.09	-44.10
CSC1=NC=C(Cl)C(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004722513	0	23	-1.0	-48.33	251.03	-0.54	-48.87
CC1=NN(C)C(C)=C1CCC(=O)[N-]S(C)(=O)=O	REAL250004722514	0	33	-1.0	-49.34	289.14	0.68	-48.66
CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1OC(F)F	REAL250004722515	0	29	-1.0	-53.54	274.92	1.30	-52.24
CS(=O)(=O)[N-]C(=O)CNC(=O)NC1=CC=CC=C1	REAL250004722516	0	30	-1.0	-45.94	275.97	-1.81	-47.75
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCCC2=C1	REAL250004722517	0	30	-1.0	-50.42	272.69	1.52	-48.90
CS(=O)(=O)[N-]C(=O)C=CC1=CC2=CC=CC=C2O1	REAL250004722518	0	28	-1.0	-51.07	267.02	2.24	-48.83
CC(C)N1N=CC2=CC(C(=O)[N-]S(C)(=O)=O)=CN=C21	REAL250004722519	0	32	-1.0	-47.85	291.56	1.27	-46.58
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCOCC2)N=C1	REAL250004722520	0	33	-1.0	-48.75	286.13	-1.23	-49.98
CC(NC(=O)C1=CC=CS1)C(=O)[N-]S(C)(=O)=O	REAL250004722521	0	28	-1.0	-46.56	273.93	-1.19	-47.75
CC1=NN(C)C2=C1C=C(C(=O)[N-]S(C)(=O)=O)S2	REAL250004722522	0	27	-1.0	-49.95	267.23	0.18	-49.77
CS(=O)(=O)[N-]C(=O)C1=CC=C(NC(=O)C2CC2)S1	REAL250004722523	0	29	-1.0	-57.50	282.75	0.09	-57.41
CS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=NC=N2)C=C1	REAL250004722524	0	30	-1.0	-58.93	283.02	3.65	-55.28
CS(=O)(=O)[N-]C(=O)C1CC(=O)N(CC2=CC=CO2)C1	REAL250004722525	0	32	-1.0	-45.27	291.89	0.17	-45.10
CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1Cl	REAL250004722526	0	27	-1.0	-48.45	260.96	2.32	-46.13
CC(SC1=CC=C(Cl)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004722527	0	28	-1.0	-44.99	280.80	2.59	-42.40
CC1=NN(C)C2=NC=C(C(=O)[N-]S(C)(=O)=O)C=C12	REAL250004722528	0	29	-1.0	-47.53	270.93	0.29	-47.24
CC(C)(C)C(=O)NCCCC(=O)[N-]S(C)(=O)=O	REAL250004722529	0	36	-1.0	-47.88	307.90	-0.68	-48.56
CS(=O)(=O)[N-]C(=O)COC1=CC=C2NC(=O)CCC2=C1	REAL250004722530	0	33	-1.0	-51.46	295.64	0.12	-51.34
CC(NC(=O)C(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004722531	0	33	-1.0	-45.17	284.83	-1.27	-46.44
CC(C)(C)C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004722532	0	33	-1.0	-53.22	286.40	-1.47	-54.69
CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)N=C1	REAL250004722533	0	23	-1.0	-42.80	239.17	-0.20	-43.00
CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250004722534	0	23	-1.0	-46.61	239.21	-0.37	-46.98
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1=CC=CC=C1F	REAL250004722535	0	31	-1.0	-54.41	288.15	2.21	-52.20
COC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004722536	0	24	-1.0	-46.63	252.71	0.30	-46.33
CC1=NOC(C2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2)=N1	REAL250004722537	0	29	-1.0	-47.50	276.86	-0.06	-47.56
CSC1=CC=C(C)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004722538	0	28	-1.0	-50.76	260.69	2.19	-48.57
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1=CC=C(F)C=C1	REAL250004722539	0	31	-1.0	-48.12	287.84	2.15	-45.97
CC1=CC(C)=NC2=C(C(=O)[N-]S(C)(=O)=O)C=NN21	REAL250004722540	0	29	-1.0	-65.54	271.26	0.59	-64.95
CN1C(=O)N(CCC(=O)[N-]S(C)(=O)=O)C2=CC=CC=C21	REAL250004722541	0	34	-1.0	-54.67	307.49	2.32	-52.35
CC1=NN(CCC#N)C(C)=C1CCC(=O)[N-]S(C)(=O)=O	REAL250004722542	0	37	-1.0	-50.82	332.84	2.08	-48.74
CS(=O)(=O)[N-]C(=O)CN1N=C2CCCCCN2C1=O	REAL250004722543	0	34	-1.0	-63.90	294.37	1.23	-62.67
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C(C)N1C1=CC=CC=N1	REAL250004722544	0	34	-1.0	-60.37	301.39	3.33	-57.04
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C(C)N1C1=NC=CS1	REAL250004722545	0	31	-1.0	-54.23	292.77	2.32	-51.91
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C(C)N1C1=CC=CN=C1	REAL250004722546	0	34	-1.0	-55.89	305.16	2.62	-53.27
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1OC	REAL250004722547	0	29	-1.0	-51.45	263.12	-0.21	-51.66
CS(=O)(=O)[N-]C(=O)CC1=C(Cl)C=CC=C1Cl	REAL250004722548	0	24	-1.0	-48.18	254.99	1.99	-46.19
CS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL250004722549	0	27	-1.0	-45.85	265.94	2.16	-43.69
CC1=CC(Cl)=CC=C1OCC(=O)[N-]S(C)(=O)=O	REAL250004722550	0	28	-1.0	-47.86	272.60	2.16	-45.70
CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(Cl)=C1	REAL250004722551	0	25	-1.0	-48.78	253.54	2.17	-46.61
COC1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C(OC)=C1	REAL250004722552	0	33	-1.0	-54.81	293.91	0.30	-54.51
COC1=CC=CC(C=CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004722553	0	29	-1.0	-51.61	266.28	0.95	-50.66
CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1[N+](=O)[O-]	REAL250004722554	0	27	-1.0	-60.49	259.80	2.15	-58.34
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)(F)F)C=C1	REAL250004722555	0	25	-1.0	-46.20	250.40	0.37	-45.83
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1=O	REAL250004722556	0	26	-1.0	-57.15	251.79	2.04	-55.11
CCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1OCC	REAL250004722557	0	35	-1.0	-51.65	306.83	1.62	-50.03
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1[N+](=O)[O-]	REAL250004722558	0	27	-1.0	-52.56	259.90	1.31	-51.25
CC1=C(C(=O)[N-]S(C)(=O)=O)C=CC=C1[N+](=O)[O-]	REAL250004722559	0	26	-1.0	-47.89	242.78	1.68	-46.21
CS(=O)(=O)[N-]C(=O)C1=C(Cl)C2=CC=CC=C2S1	REAL250004722560	0	24	-1.0	-51.90	255.34	2.36	-49.54
CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1[N+](=O)[O-]	REAL250004722561	0	26	-1.0	-56.76	247.56	1.48	-55.28
CS(=O)(=O)[N-]C(=O)CSC1=CC=C(F)C=C1	REAL250004722562	0	25	-1.0	-45.28	251.80	1.68	-43.60
CS(=O)(=O)[N-]C(=O)C1=CSC2=C1CCCC2	REAL250004722563	0	28	-1.0	-52.39	255.28	2.02	-50.37
CS(=O)(=O)[N-]C(=O)CCSC1=CC=C(F)C=C1	REAL250004722564	0	28	-1.0	-44.38	273.47	2.48	-41.90
CS(=O)(=O)[N-]C(=O)CSC1=CC=CC=C1Cl	REAL250004722565	0	25	-1.0	-49.30	260.41	2.07	-47.23
CC1=CC=C(SCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722566	0	28	-1.0	-48.28	266.80	2.29	-45.99
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(F)(F)F)C=C1	REAL250004722567	0	28	-1.0	-46.89	275.49	2.66	-44.23
CS(=O)(=O)[N-]C(=O)CSCC(=O)N1CCCCC1	REAL250004722568	0	35	-1.0	-56.88	308.54	1.10	-55.78
CC1=C(C)C=C2C(CC(=O)[N-]S(C)(=O)=O)=COC2=C1	REAL250004722569	0	33	-1.0	-52.38	293.10	2.71	-49.67
CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCCCC2)S1	REAL250004722570	0	34	-1.0	-52.12	284.83	2.98	-49.14
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCCOC2=C1	REAL250004722571	0	31	-1.0	-51.56	281.28	0.82	-50.74
CCCC1=C(CC)C=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004722572	0	33	-1.0	-51.17	298.55	3.08	-48.09
CC1=C(C)C2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C2N1	REAL250004722573	0	31	-1.0	-56.77	277.18	1.78	-54.99
CCOC1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1OC	REAL250004722574	0	36	-1.0	-51.30	317.28	1.80	-49.50
CSC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1[N+](=O)[O-]	REAL250004722575	0	27	-1.0	-51.66	268.07	2.09	-49.57
CSCC1=C(C(=O)[N-]S(C)(=O)=O)OC2=CC=CC=C21	REAL250004722576	0	31	-1.0	-53.65	296.47	2.70	-50.95
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004722577	0	27	-1.0	-50.86	250.27	1.06	-49.80
CC1=CC=C(S(C)(=O)=O)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004722578	0	30	-1.0	-56.27	281.20	-1.30	-57.57
CS(=O)(=O)[N-]C(=O)C1=CC=C(COC2=CC=CC=C2)O1	REAL250004722579	0	32	-1.0	-52.61	298.70	1.90	-50.71
CS(=O)(=O)[N-]C(=O)COC1=CC=CC(Cl)=C1	REAL250004722580	0	25	-1.0	-49.73	252.53	1.46	-48.27
C=CCC1=CC=C(OCC(=O)[N-]S(C)(=O)=O)C(OC)=C1	REAL250004722581	0	36	-1.0	-55.59	320.74	2.68	-52.91
CN(C)C1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722582	0	33	-1.0	-52.33	288.04	2.05	-50.28
CS(=O)(=O)[N-]C(=O)CN1C(=O)COC2=CC=CC=C21	REAL250004722583	0	30	-1.0	-56.83	273.38	-0.07	-56.90
CS(=O)(=O)[N-]C(=O)CN1C(=O)C=NC2=CC=CC=C21	REAL250004722584	0	29	-1.0	-54.83	269.28	-0.09	-54.92
CS(=O)(=O)[N-]C(=O)C1=CC=C(NC(=O)C2CC2)C=C1	REAL250004722585	0	32	-1.0	-55.35	291.28	1.06	-54.29
CS(=O)(=O)[N-]C(=O)CN1C2=CC=CC=C2OCCC1=O	REAL250004722586	0	33	-1.0	-61.05	292.73	0.62	-60.43
CS(=O)(=O)[N-]C(=O)CCC1=NN=C(C2=CC=CC=C2)O1	REAL250004722587	0	32	-1.0	-48.00	299.81	-2.09	-50.09
CS(=O)(=O)[N-]C(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL250004722588	0	31	-1.0	-50.67	290.32	2.13	-48.54
CCOC(=O)NC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722589	0	32	-1.0	-54.48	293.46	-0.28	-54.76
CS(=O)(=O)[N-]C(=O)C=CC1=CN(C2=CC=CC=C2)N=C1	REAL250004722590	0	32	-1.0	-53.03	296.43	2.90	-50.13
CCC1=C(C=CC(=O)[N-]S(C)(=O)=O)C2=CC=CC=C2O1	REAL250004722591	0	34	-1.0	-51.74	310.35	3.74	-48.00
COC1=CC=C(Cl)C=C1CC(=O)[N-]S(C)(=O)=O	REAL250004722592	0	28	-1.0	-49.27	271.92	1.01	-48.26
CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004722593	0	21	-1.0	-50.04	225.77	1.14	-48.90
CC(OC1=CC=C(C#N)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004722594	0	29	-1.0	-48.94	274.22	1.93	-47.01
CS(=O)(=O)[N-]C(=O)CCN1C=CC2=CC=CC=C21	REAL250004722595	0	31	-1.0	-45.85	281.08	3.14	-42.71
CC(OC1=CC=C(F)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004722596	0	28	-1.0	-48.21	260.09	1.57	-46.64
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C(C)N1C1=CC=CC=C1	REAL250004722597	0	35	-1.0	-56.12	306.98	4.29	-51.83
CC1=CC=C(SCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722598	0	31	-1.0	-46.37	288.48	3.08	-43.29
CCCCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722599	0	34	-1.0	-49.76	298.76	2.39	-47.37
CS(=O)(=O)[N-]C(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004722600	0	26	-1.0	-43.89	255.10	1.81	-42.08
COC1=CC=C(OCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722601	0	29	-1.0	-50.47	265.29	0.22	-50.25
CS(=O)(=O)[N-]C(=O)CCC1=NC2=CC=CC=C2S1	REAL250004722602	0	29	-1.0	-50.00	279.94	1.37	-48.63
CCOC1=CC=CC=C1C=CC(=O)[N-]S(C)(=O)=O	REAL250004722603	0	32	-1.0	-55.62	287.01	1.95	-53.67
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(Cl)=C1	REAL250004722604	0	25	-1.0	-46.71	259.37	2.22	-44.49
CC(C)COC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004722605	0	34	-1.0	-53.92	297.44	2.27	-51.65
CS(=O)(=O)[N-]C(=O)CCCC1=NC2=CC=CC=C2S1	REAL250004722606	0	32	-1.0	-53.04	301.44	2.16	-50.88
CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCCC2)S1	REAL250004722607	0	31	-1.0	-52.09	276.58	2.71	-49.38
CS(=O)(=O)[N-]C(=O)CCC1=CNC2=CC=CC=C12	REAL250004722608	0	31	-1.0	-50.93	280.19	2.00	-48.93
CS(=O)(=O)[N-]C(=O)CCN1C(=O)C2=CC=CC=C2C1=O	REAL250004722609	0	31	-1.0	-55.21	293.12	0.72	-54.49
CC1CCC2=C(C1)SC=C2C(=O)[N-]S(C)(=O)=O	REAL250004722610	0	31	-1.0	-52.15	276.11	2.63	-49.52
CC1=CC(C)=NN1C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722611	0	34	-1.0	-50.76	303.58	2.75	-48.01
CC1=CC=C(C(=O)CCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722612	0	32	-1.0	-47.29	289.90	2.45	-44.84
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1OC(C)C	REAL250004722613	0	35	-1.0	-51.37	302.87	1.31	-50.06
CC1=CC(OCC(=O)[N-]S(C)(=O)=O)=CC(C)=C1	REAL250004722614	0	31	-1.0	-51.36	278.61	2.27	-49.09
COC1=CC=CC=C1OCC(=O)[N-]S(C)(=O)=O	REAL250004722615	0	29	-1.0	-56.14	265.04	0.69	-55.45
CC1=CC=C(OCC(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004722616	0	31	-1.0	-51.43	274.19	2.15	-49.28
CC1=CC=C(C(C)C)C(OCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004722617	0	37	-1.0	-52.27	315.82	3.57	-48.70
CC1=CC=C(OCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722618	0	31	-1.0	-46.28	278.15	1.45	-44.83
CS(=O)(=O)[N-]C(=O)CCSC1=CC=C(Cl)C=C1	REAL250004722619	0	28	-1.0	-44.18	283.80	2.93	-41.25
CCC1=CC=C(OCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722620	0	31	-1.0	-50.35	278.68	2.38	-47.97
CS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C#N	REAL250004722621	0	26	-1.0	-58.04	256.02	1.34	-56.70
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC(Cl)=C1OC	REAL250004722622	0	29	-1.0	-45.85	283.11	0.42	-45.43
CS(=O)(=O)[N-]C(=O)CSCC1=CC=C(F)C=C1	REAL250004722623	0	28	-1.0	-48.27	277.71	2.58	-45.69
CC1=C(C(=O)[N-]S(C)(=O)=O)N=C(C2=CC=CC=C2)O1	REAL250004722624	0	30	-1.0	-53.23	282.47	-0.35	-53.58
CS(=O)(=O)[N-]C(=O)C1=CC=C(S(C)(=O)=O)C=C1	REAL250004722625	0	27	-1.0	-55.99	265.14	-1.90	-57.89
CSCC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722626	0	28	-1.0	-52.15	270.62	2.45	-49.70
CS(=O)(=O)CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722627	0	30	-1.0	-64.34	289.52	-1.23	-65.57
CS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004722628	0	26	-1.0	-62.17	252.75	0.72	-61.45
CS(=O)(=O)[N-]C(=O)CSCC1=CC=CC(Cl)=C1	REAL250004722629	0	28	-1.0	-48.73	288.04	3.03	-45.70
CS(=O)(=O)[N-]C(=O)CSCC1=CC=C(Cl)C=C1	REAL250004722630	0	28	-1.0	-47.83	288.03	3.04	-44.79
CCOC1=CC(C=CC(=O)[N-]S(C)(=O)=O)=CC=C1OC	REAL250004722631	0	36	-1.0	-51.22	317.28	1.80	-49.42
CS(=O)(=O)[N-]C(=O)CCCN1C(=O)OC2=CC=CC=C21	REAL250004722632	0	33	-1.0	-56.30	302.86	2.23	-54.07
CC1CCC2=C(C=C(C(=O)[N-]S(C)(=O)=O)S2)C1	REAL250004722633	0	31	-1.0	-51.55	280.11	2.71	-48.84
CCN1N=NC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004722634	0	29	-1.0	-53.14	270.24	-0.10	-53.24
CS(=O)(=O)[N-]C(=O)CSC1=CC=C([N+](=O)[O-])C=C1	REAL250004722635	0	27	-1.0	-44.46	273.59	2.29	-42.17
CCOC1=CC=C(C(=O)CCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722636	0	36	-1.0	-47.14	319.65	2.01	-45.13
COC1=CC=C(OCCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722637	0	35	-1.0	-49.76	307.74	0.82	-48.94
CC1=CC=C(OCCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722638	0	34	-1.0	-49.42	299.65	2.21	-47.21
CC(OC1=CC=CC(Cl)=C1)C(=O)[N-]S(C)(=O)=O	REAL250004722639	0	28	-1.0	-48.95	270.16	2.05	-46.90
CS(=O)(=O)[N-]C(=O)C=CC1=C(Cl)C=CC=C1Cl	REAL250004722640	0	25	-1.0	-51.76	267.59	2.57	-49.19
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C(C)N1C(C)C	REAL250004722641	0	34	-1.0	-57.08	280.87	2.18	-54.90
CC1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1Cl	REAL250004722642	0	28	-1.0	-49.12	272.22	2.75	-46.37
CC1=NN(C2=CC=CC=C2)N=C1C(=O)[N-]S(C)(=O)=O	REAL250004722643	0	30	-1.0	-51.25	279.91	0.62	-50.63
CS(=O)(=O)[N-]C(=O)CCC1=CC=C(C2=CC=CC=C2)O1	REAL250004722644	0	34	-1.0	-48.81	308.53	3.82	-44.99
CS(=O)(=O)[N-]C(=O)CCCN1C(=O)CNC1=O	REAL250004722645	0	29	-1.0	-56.91	269.77	-3.13	-60.04
CC1=CC=CC2=NC(C(=O)[N-]S(C)(=O)=O)=CN21	REAL250004722646	0	27	-1.0	-60.00	253.82	1.38	-58.62
CS(=O)(=O)[N-]C(=O)C1=CC(Br)=CC=C1F	REAL250004722647	0	21	-1.0	-50.97	230.34	1.23	-49.74
CS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004722648	0	27	-1.0	-67.40	253.52	-3.35	-70.75
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCCCC2)C=C1	REAL250004722649	0	37	-1.0	-50.77	306.29	4.36	-46.41
COC1=CC=C(C(C)=O)C=C1CC(=O)[N-]S(C)(=O)=O	REAL250004722650	0	33	-1.0	-58.05	296.23	0.91	-57.14
CS(=O)(=O)[N-]C(=O)CC1=CC=C2CCCCC2=C1	REAL250004722651	0	34	-1.0	-49.20	289.58	3.63	-45.57
CS(=O)(=O)[N-]C(=O)C1=CC2=CC(F)=CC=C2S1	REAL250004722652	0	24	-1.0	-48.90	249.09	1.97	-46.93
CS(=O)(=O)[N-]C(=O)CC1=CC=C2CCCC2=C1	REAL250004722653	0	31	-1.0	-49.56	272.39	3.05	-46.51
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2F)O1	REAL250004722654	0	28	-1.0	-56.40	274.86	2.33	-54.07
CC1=NC2=NC=NN2C(C)=C1CCC(=O)[N-]S(C)(=O)=O	REAL250004722655	0	34	-1.0	-46.31	299.35	3.84	-42.47
CCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1OC	REAL250004722656	0	32	-1.0	-51.38	284.97	0.70	-50.68
CN(C)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1[N+](=O)[O-]	REAL250004722657	0	31	-1.0	-51.79	284.74	1.83	-49.96
CNC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1[N+](=O)[O-]	REAL250004722658	0	28	-1.0	-52.83	262.21	0.23	-52.60
CC(C)C1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722659	0	34	-1.0	-49.73	296.95	3.57	-46.16
CC1=CC=C(OCC(=O)[N-]S(C)(=O)=O)C(C)=C1	REAL250004722660	0	31	-1.0	-50.83	277.28	2.32	-48.51
CCCC1=C(C)SC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004722661	0	30	-1.0	-51.58	277.83	2.32	-49.26
CS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C2C1=O	REAL250004722662	0	29	-1.0	-64.79	273.70	0.21	-64.58
CS(=O)(=O)[N-]C(=O)C1=CC=CC(NC2=NC=CC=N2)=C1	REAL250004722663	0	31	-1.0	-59.08	286.37	3.09	-55.99
CN1C(C(=O)[N-]S(C)(=O)=O)=CC(Cl)=C1Cl	REAL250004722664	0	22	-1.0	-44.16	241.35	1.27	-42.89
CS(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004722665	0	31	-1.0	-49.19	260.91	3.35	-45.84
CS(=O)(=O)[N-]C(=O)CC1=CC=C(N2C=NN=N2)C=C1	REAL250004722666	0	29	-1.0	-49.61	275.16	1.32	-48.29
CCOC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)N=C1C	REAL250004722667	0	32	-1.0	-48.72	293.43	0.73	-47.99
CC(=O)NC1=NC(C(=O)[N-]S(C)(=O)=O)=CS1	REAL250004722668	0	24	-1.0	-55.62	246.89	-2.56	-58.18
CC(=O)[N-]C1=NC(C(=O)[N-]S(C)(=O)=O)=CS1	REAL250004722668	1	23	-2.0	-103.95	243.57	-3.67	-107.62
CC(C)OC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722669	0	31	-1.0	-50.26	273.66	1.43	-48.83
CC(C)COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722670	0	34	-1.0	-49.68	297.36	2.30	-47.38
CS(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004722671	0	31	-1.0	-53.11	267.21	3.05	-50.06
CS(=O)(=O)[N-]C(=O)C1CC(=O)N(CC2=CC=CC=C2)C1	REAL250004722672	0	35	-1.0	-44.68	311.13	2.05	-42.63
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1OC(F)F	REAL250004722673	0	29	-1.0	-50.91	272.87	0.05	-50.86
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C=C1	REAL250004722674	0	25	-1.0	-50.94	243.65	0.16	-50.78
CC1=CC=C(Cl)C(OCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004722675	0	28	-1.0	-52.16	273.23	2.14	-50.02
CS(=O)(=O)[N-]C(=O)COC1=CC=C2CCCC2=C1	REAL250004722676	0	32	-1.0	-51.60	281.35	2.84	-48.76
CC1=CC(Cl)=CC=C1OC(C)C(=O)[N-]S(C)(=O)=O	REAL250004722677	0	31	-1.0	-48.17	290.23	2.75	-45.42
CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)S1	REAL250004722678	0	28	-1.0	-51.75	259.30	2.11	-49.64
CS(=O)(=O)[N-]C(=O)C1=CC=C2SCC(=O)NC2=C1	REAL250004722679	0	27	-1.0	-48.98	264.45	-0.41	-49.39
CCCOC1=CC=C(OCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722680	0	35	-1.0	-50.04	308.65	1.95	-48.09
CC1=C(C(=O)[N-]S(C)(=O)=O)OC2=CC=CC=C21	REAL250004722681	0	27	-1.0	-52.58	251.73	1.49	-51.09
COC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722682	0	27	-1.0	-47.87	259.25	1.23	-46.64
CCOC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722683	0	31	-1.0	-47.67	278.24	1.37	-46.30
COC1=CC=C2OC(C(=O)[N-]S(C)(=O)=O)=C(C)C2=C1	REAL250004722684	0	31	-1.0	-51.38	281.30	0.77	-50.61
CCN1N=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C2C1=O	REAL250004722685	0	32	-1.0	-48.42	288.92	0.73	-47.69
CS(=O)(=O)[N-]C(=O)C1=CC=C2NC3=C(CCCC3)C2=C1	REAL250004722686	0	35	-1.0	-57.27	299.20	3.06	-54.21
COC1=CC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2C=C1	REAL250004722687	0	31	-1.0	-52.00	280.02	2.13	-49.87
CS(=O)(=O)[N-]C(=O)CCC1=NC2=CC=CC=C2O1	REAL250004722688	0	29	-1.0	-49.89	270.61	-1.08	-50.97
CS(=O)(=O)[N-]C(=O)CC1OC2=CC=CC=C2NC1=O	REAL250004722689	0	30	-1.0	-52.29	275.21	-0.86	-53.15
CS(=O)(=O)[N-]C(=O)CN1CCCS1(=O)=O	REAL250004722690	0	26	-1.0	-59.68	249.47	-4.04	-63.72
CC(C)OC1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722691	0	35	-1.0	-50.33	305.98	2.52	-47.81
CCCOC1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722692	0	35	-1.0	-49.98	309.57	2.69	-47.29
CS(=O)(=O)[N-]C(=O)CCS(=O)(=O)C1CCCC1	REAL250004722693	0	33	-1.0	-49.86	295.32	-1.37	-51.23
CS(=O)(=O)[N-]C(=O)CC1=CN2C=CC=CC2=N1	REAL250004722694	0	27	-1.0	-62.21	252.98	1.75	-60.46
CNC(=O)C1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722695	0	32	-1.0	-53.38	293.21	-0.06	-53.44
C=CCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722696	0	29	-1.0	-50.04	268.67	1.39	-48.65
C=CCOC1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004722697	0	29	-1.0	-58.01	266.58	2.46	-55.55
CS(=O)(=O)[N-]C(=O)CCC1=CC=C(OC(F)F)C=C1	REAL250004722698	0	31	-1.0	-48.57	287.54	1.53	-47.04
CN1N=CC(C(=O)[N-]S(C)(=O)=O)=C1C(F)(F)F	REAL250004722699	0	24	-1.0	-47.81	237.89	-1.03	-48.84
CCN1N=C(C(C)C)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004722700	0	33	-1.0	-48.47	287.46	1.43	-47.04
CS(=O)(=O)[N-]C(=O)C1CC(=O)N(CC(F)(F)F)C1	REAL250004722701	0	28	-1.0	-46.13	269.92	-0.53	-46.66
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2F)S1	REAL250004722702	0	28	-1.0	-53.98	282.86	3.33	-50.65
COC1=CC=C2OCC(C(=O)[N-]S(C)(=O)=O)CC2=C1	REAL250004722703	0	33	-1.0	-46.87	287.29	0.26	-46.61
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1OC(F)F	REAL250004722704	0	29	-1.0	-56.95	272.88	0.08	-56.87
CS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2F)C=C1	REAL250004722705	0	28	-1.0	-63.59	268.62	1.75	-61.84
CS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=C(F)C=C2)C=C1	REAL250004722706	0	28	-1.0	-55.70	270.52	1.66	-54.04
CS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250004722707	0	28	-1.0	-58.20	264.11	1.59	-56.61
CS(=O)(=O)[N-]C(=O)CCCOCCC1=CC=CC=C1	REAL250004722708	0	37	-1.0	-48.99	325.30	2.79	-46.20
CN(C)S(=O)(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)O1	REAL250004722709	0	29	-1.0	-52.04	284.92	-3.50	-55.54
CS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL250004722710	0	32	-1.0	-51.04	279.86	0.67	-50.37
CS(=O)(=O)[N-]C(=O)C1=C(N2C=NN=N2)C=CS1	REAL250004722711	0	23	-1.0	-62.59	237.34	-0.05	-62.64
CS(=O)(=O)[N-]C(=O)C1=C(Cl)C2=CC=CC=C2N1	REAL250004722712	0	25	-1.0	-49.45	252.51	0.79	-48.66
CC(C)(C)C1=NOC(CCCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004722713	0	37	-1.0	-50.77	323.07	-0.06	-50.83
CC1=NN(C2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2)CC1	REAL250004722714	0	33	-1.0	-56.76	294.54	2.02	-54.74
CC(C)SC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722715	0	31	-1.0	-49.64	282.38	2.95	-46.69
CS(=O)(=O)[N-]C(=O)C1=C2NC3=C(CCCC3)C2=CC=C1	REAL250004722716	0	35	-1.0	-53.51	297.15	3.18	-50.33
CS(=O)(=O)[N-]C(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL250004722717	0	27	-1.0	-50.74	270.28	1.38	-49.36
CC1=C(C)C2=CC=CC(C(=O)[N-]S(C)(=O)=O)=C2N1	REAL250004722718	0	31	-1.0	-53.52	275.00	1.91	-51.61
CS(=O)(=O)[N-]C(=O)C1CCCC(C(F)(F)F)C1	REAL250004722719	0	30	-1.0	-44.96	259.89	1.42	-43.54
COC1=CC=C2OC(C)=C(C(=O)[N-]S(C)(=O)=O)C2=C1	REAL250004722720	0	31	-1.0	-58.55	285.03	0.84	-57.71
CC1=NN(C2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2)C=C1	REAL250004722721	0	31	-1.0	-53.11	284.71	2.36	-50.75
COC(=O)NC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722722	0	29	-1.0	-54.76	271.60	-1.21	-55.97
CS(=O)(=O)[N-]C(=O)COCCOC1=CC=CC=C1	REAL250004722723	0	32	-1.0	-55.01	291.27	1.17	-53.84
CS(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004722724	0	32	-1.0	-47.81	279.47	-1.35	-49.16
CCN1CCN(CC(=O)[N-]S(C)(=O)=O)C(=O)C1=O	REAL250004722725	0	32	-1.0	-62.88	287.22	-0.51	-63.39
COC1=CC=CC(COCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004722726	0	32	-1.0	-53.19	290.86	0.73	-52.46
COC1=CC=CC(COC(C)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004722727	0	35	-1.0	-52.99	310.85	1.48	-51.51
CS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=C(Cl)C=C2)N=C1	REAL250004722728	0	28	-1.0	-47.81	281.57	2.18	-45.63
CN(C)C(=O)N1CCC(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004722729	0	36	-1.0	-55.20	291.05	-0.74	-55.94
CS(=O)(=O)[N-]C(=O)C1CCN(C(=O)NC2CC2)CC1	REAL250004722730	0	37	-1.0	-50.82	310.12	0.15	-50.67
CC(=O)C1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722731	0	29	-1.0	-49.65	269.68	1.64	-48.01
CC1=NC(C)=C(CC(=O)[N-]S(C)(=O)=O)C(=O)N1	REAL250004722732	0	29	-1.0	-60.01	265.69	-1.61	-61.62
CC1=CC=C2NC(C(=O)[N-]S(C)(=O)=O)=C(Cl)C2=C1	REAL250004722733	0	28	-1.0	-49.74	273.88	1.47	-48.27
CC1=CC=C(C2=NC(C(=O)[N-]S(C)(=O)=O)=CS2)O1	REAL250004722734	0	27	-1.0	-57.24	274.72	0.04	-57.20
CN1C=C(C2=NC(C(=O)[N-]S(C)(=O)=O)=CS2)C=N1	REAL250004722735	0	27	-1.0	-57.99	274.93	-1.04	-59.03
CS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)S1	REAL250004722736	0	24	-1.0	-43.89	255.55	1.66	-42.23
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1S(C)(=O)=O	REAL250004722737	0	30	-1.0	-63.68	276.20	-1.33	-65.01
CN1C(=O)C=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C21	REAL250004722738	0	30	-1.0	-54.03	266.69	1.92	-52.11
CS(=O)(=O)[N-]C(=O)C1=CSC(CC2=CC=CC=C2)=N1	REAL250004722739	0	30	-1.0	-54.46	293.54	1.87	-52.59
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2NC(=O)[N-]C2=O)C=C1	REAL250004722740	0	28	-2.0	-94.74	269.85	-4.18	-98.92
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2[N-]C(=O)NC2=O)C=C1	REAL250004722740	1	28	-2.0	-91.24	271.19	-3.08	-94.32
CC1=C(C(=O)[N-]S(C)(=O)=O)OC2=C1C(=O)CCC2	REAL250004722741	0	30	-1.0	-56.79	269.05	0.92	-55.87
CN1C2=CC=CC=C2C(Cl)=C1C(=O)[N-]S(C)(=O)=O	REAL250004722742	0	28	-1.0	-50.91	269.44	3.04	-47.87
CS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2NC1=O	REAL250004722743	0	30	-1.0	-59.35	277.24	0.21	-59.14
COC1=CC=C2C(=C1)C=CN2CC(=O)[N-]S(C)(=O)=O	REAL250004722744	0	32	-1.0	-49.79	289.60	1.92	-47.87
CC1=C(C(=O)[N-]S(C)(=O)=O)SC(C(C)C)=N1	REAL250004722745	0	29	-1.0	-48.50	270.77	0.23	-48.27
CCCC1=NC(C)=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004722746	0	29	-1.0	-48.20	272.59	0.44	-47.76
COC1=CC=C(Cl)C=C1C=CC(=O)[N-]S(C)(=O)=O	REAL250004722747	0	29	-1.0	-52.77	281.88	1.55	-51.22
CCC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1=CC=CC=C1	REAL250004722748	0	34	-1.0	-51.66	301.83	2.75	-48.91
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC([N+](=O)[O-])=C2N1	REAL250004722749	0	27	-1.0	-51.92	263.63	1.03	-50.89
COC1=CC=C(C(=O)CCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722750	0	36	-1.0	-57.74	319.29	1.87	-55.87
CC1=CC=CC=C1C(CC(=O)[N-]S(C)(=O)=O)NC(N)=O	REAL250004722751	0	36	-1.0	-48.45	305.15	-1.70	-50.15
CC1=CC=CC(C(CC(=O)[N-]S(C)(=O)=O)NC(N)=O)=C1	REAL250004722752	0	36	-1.0	-52.39	320.36	-1.31	-53.70
COC1=CC=C(COCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722753	0	32	-1.0	-51.81	290.86	0.73	-51.08
CS(=O)(=O)[N-]C(=O)C1CCC(C(F)(F)F)NC1=O	REAL250004722754	0	28	-1.0	-49.36	261.90	-1.87	-51.23
CC1=C(C(=O)[N-]S(C)(=O)=O)N=NN1C1=CC=C(F)C=C1	REAL250004722755	0	30	-1.0	-49.39	283.10	0.65	-48.74
CC(C)NC(=O)NC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004722756	0	36	-1.0	-68.35	317.58	-0.24	-68.59
CS(=O)(=O)[N-]C(=O)C1=CC=CC(N2CCOC2=O)=C1	REAL250004722757	0	30	-1.0	-72.28	273.24	0.62	-71.66
CC1=CC=C(N2C=C(C(=O)[N-]S(C)(=O)=O)N=N2)C=C1	REAL250004722758	0	30	-1.0	-51.43	281.49	0.82	-50.61
CS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2)N=N1	REAL250004722759	0	27	-1.0	-52.13	260.08	0.14	-51.99
CS(=O)(=O)[N-]C(=O)CCCC1=CC=C(Cl)C=C1	REAL250004722760	0	30	-1.0	-46.82	286.51	3.25	-43.57
CS(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004722761	0	25	-1.0	-65.15	244.09	1.06	-64.09
CCOC1=CC=CC2=C1OCC(C(=O)[N-]S(C)(=O)=O)=C2	REAL250004722762	0	34	-1.0	-52.96	301.38	1.82	-51.14
CS(=O)(=O)[N-]C(=O)CC1=CC=C(N2C=CC=N2)C=C1	REAL250004722763	0	31	-1.0	-50.40	285.24	2.35	-48.05
CC1=CC=C(C2=NNC(C(=O)[N-]S(C)(=O)=O)=C2)O1	REAL250004722764	0	28	-1.0	-48.34	270.32	-0.62	-48.96
CC1=CC(C)=NN1C(C)CC(=O)[N-]S(C)(=O)=O	REAL250004722765	0	33	-1.0	-45.68	287.47	0.80	-44.88
CS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(F)F)=C1	REAL250004722766	0	25	-1.0	-52.01	243.73	0.14	-51.87
CS(=O)(=O)[N-]C(=O)CC1=CC=C(C2=CC=CC=C2)C=C1	REAL250004722767	0	34	-1.0	-49.09	301.09	4.56	-44.53
CCCCCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722768	0	37	-1.0	-49.68	320.26	3.17	-46.51
CS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1Cl	REAL250004722769	0	21	-1.0	-49.55	232.20	1.49	-48.06
CS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C(Cl)=C1	REAL250004722770	0	24	-1.0	-43.98	258.80	2.11	-41.87
COC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1OC	REAL250004722771	0	29	-1.0	-55.92	262.87	0.72	-55.20
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(OC)=C1	REAL250004722772	0	29	-1.0	-55.62	261.20	0.27	-55.35
CS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1=CC=CC=C1	REAL250004722773	0	34	-1.0	-52.08	297.72	4.38	-47.70
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(OC)=C1OC	REAL250004722774	0	33	-1.0	-53.79	295.96	0.67	-53.12
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1=CC=CC=C1	REAL250004722775	0	32	-1.0	-60.85	292.74	4.47	-56.38
CC(C)(OC1=CC=C(Cl)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004722776	0	31	-1.0	-46.36	280.83	2.27	-44.09
COC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1OC	REAL250004722777	0	32	-1.0	-49.84	285.63	0.34	-49.50
CSC1=CC=C(Cl)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004722778	0	25	-1.0	-50.77	257.18	2.04	-48.73
COC1=CC=CC=C1C=CC(=O)[N-]S(C)(=O)=O	REAL250004722779	0	29	-1.0	-55.25	265.16	1.03	-54.22
CS(=O)(=O)[N-]C(=O)CSC1=CC2=CC=CC=C2C=C1	REAL250004722780	0	31	-1.0	-49.19	291.49	3.89	-45.30
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CCCC1	REAL250004722781	0	34	-1.0	-49.08	281.90	3.50	-45.58
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CCCC1	REAL250004722782	0	34	-1.0	-54.74	288.21	3.60	-51.14
COC1=CC2=CC=CC=C2C=C1C(=O)[N-]S(C)(=O)=O	REAL250004722783	0	31	-1.0	-57.23	277.70	3.24	-53.99
CC1=C(C(=O)[N-]S(C)(=O)=O)C2=C(N=CN(C)C2=O)O1	REAL250004722784	0	29	-1.0	-71.28	275.60	-1.18	-72.46
CC(C)NC(=O)NC1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004722785	0	36	-1.0	-49.00	311.99	0.13	-48.87
CC1=CC2=CC=CC=C2N1CC(=O)[N-]S(C)(=O)=O	REAL250004722786	0	31	-1.0	-50.78	279.12	3.06	-47.72
CS(=O)(=O)[N-]C(=O)C1=CC2=CC([N+](=O)[O-])=CC=C2O1	REAL250004722787	0	26	-1.0	-45.95	262.09	1.51	-44.44
CC1=CC(C2(C(=O)[N-]S(C)(=O)=O)CC2)=CC(C)=C1	REAL250004722788	0	34	-1.0	-50.12	290.82	4.30	-45.82
CS(=O)(=O)[N-]C(=O)CC1=NN(C2=CC=CC=C2)N=C1	REAL250004722789	0	30	-1.0	-56.79	280.55	0.97	-55.82
CC1=CC(C(=O)[N-]S(C)(=O)=O)=NN1C(C)(C)C	REAL250004722790	0	33	-1.0	-59.60	280.04	0.47	-59.13
CC1=NN2C(=C1C(=O)[N-]S(C)(=O)=O)N=C(C)C=C2C	REAL250004722791	0	32	-1.0	-66.20	293.47	1.11	-65.09
CC1=NC(C2=CC=CC=C2)=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004722792	0	30	-1.0	-52.80	286.58	1.76	-51.04
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004722793	0	31	-1.0	-49.48	264.23	3.23	-46.25
CS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004722794	0	29	-1.0	-46.09	257.77	0.98	-45.11
CC(C)(C)C1CCC(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004722795	0	39	-1.0	-47.93	291.30	2.51	-45.42
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC1=CC=CC=C1	REAL250004722796	0	34	-1.0	-52.23	298.37	4.72	-47.51
COC1=CC(OC)=C(C(=O)[N-]S(C)(=O)=O)C=C1OC	REAL250004722797	0	33	-1.0	-56.24	290.38	0.19	-56.05
CS(=O)(=O)[N-]C(=O)CC1=CC=C(Br)C=C1	REAL250004722798	0	24	-1.0	-44.81	248.17	1.77	-43.04
CC1=CC=C(C(=O)NCC(=O)[N-]S(C)(=O)=O)S1	REAL250004722799	0	28	-1.0	-46.32	275.17	-1.25	-47.57
CS(=O)(=O)[N-]C(=O)CSCC1=CC=C(C#N)C=C1	REAL250004722800	0	29	-1.0	-49.31	292.16	2.91	-46.40
CC1=C(C(=O)[N-]S(C)(=O)=O)N=C(C2=CC=CS2)O1	REAL250004722801	0	27	-1.0	-52.50	271.88	-1.42	-53.92
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C(C)(C)C	REAL250004722802	0	33	-1.0	-51.45	276.87	0.47	-50.98
CC1=NN(C(C)(C)C)C(C)=C1C(=O)[N-]S(C)(=O)=O	REAL250004722803	0	36	-1.0	-53.43	302.44	0.98	-52.45
CCOC(=O)NC(C(=O)[N-]S(C)(=O)=O)C(C)C	REAL250004722804	0	34	-1.0	-43.34	287.12	-1.19	-44.53
CCOC(=O)N1CCCC(C(=O)[N-]S(C)(=O)=O)C1	REAL250004722805	0	35	-1.0	-49.11	298.92	0.27	-48.84
CS(=O)(=O)[N-]C(=O)CCCOC1=CC=C(Cl)C=C1	REAL250004722806	0	31	-1.0	-47.62	294.98	2.06	-45.56
CS(=O)(=O)[N-]C(=O)COC1=CC2=CC=CC=C2C=C1	REAL250004722807	0	31	-1.0	-52.68	281.81	3.21	-49.47
CS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=C1	REAL250004722808	0	28	-1.0	-46.62	267.07	2.41	-44.21
COC1=CC=C(OCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722809	0	32	-1.0	-46.71	286.24	0.06	-46.65
CC(C)C(NC(=O)C1=CC=CO1)C(=O)[N-]S(C)(=O)=O	REAL250004722810	0	34	-1.0	-46.95	294.33	-0.39	-47.34
CCOC(=O)C1=C(C)C(C(=O)[N-]S(C)(=O)=O)=C(C)N1	REAL250004722811	0	34	-1.0	-52.84	308.72	0.84	-52.00
CC(C)C(C(=O)[N-]S(C)(=O)=O)C1=CC=C(Cl)C=C1	REAL250004722812	0	33	-1.0	-44.65	295.07	4.02	-40.63
CC1=CC=CC(OCCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004722813	0	34	-1.0	-49.61	299.65	2.21	-47.40
CC(NC(=O)C1=CC=CO1)C(=O)[N-]S(C)(=O)=O	REAL250004722814	0	28	-1.0	-47.84	266.01	-2.19	-50.03
CC(C)CCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722815	0	37	-1.0	-49.82	316.33	2.91	-46.91
CCCCCCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722816	0	40	-1.0	-49.58	341.76	3.95	-45.63
CS(=O)(=O)[N-]C(=O)C1=CC=C(Br)S1	REAL250004722817	0	18	-1.0	-45.37	217.32	0.22	-45.15
CCCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722818	0	31	-1.0	-49.73	277.26	1.61	-48.12
CC1=CC=C(C)C(C(=O)CCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004722819	0	35	-1.0	-47.24	305.81	3.12	-44.12
CS(=O)(=O)[N-]C(=O)CCC1=NC(=O)C2=CC=CC=C2N1	REAL250004722820	0	32	-1.0	-55.77	292.78	-0.03	-55.80
CCCC1=CC=C(C(=O)CCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722821	0	38	-1.0	-47.08	332.88	3.99	-43.09
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1=CC=CC=C1	REAL250004722822	0	31	-1.0	-52.37	279.21	4.07	-48.30
CC(C)(C)OC(=O)N1CCCC1C(=O)[N-]S(C)(=O)=O	REAL250004722823	0	38	-1.0	-60.29	316.21	0.82	-59.47
CC(SC1=CC=CC=C1Cl)C(=O)[N-]S(C)(=O)=O	REAL250004722824	0	28	-1.0	-50.14	276.85	2.54	-47.60
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1=CC=CC=C1C	REAL250004722825	0	34	-1.0	-51.67	299.14	2.97	-48.70
CS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=C([N+](=O)[O-])C=C21	REAL250004722826	0	29	-1.0	-54.58	283.61	1.42	-53.16
CS(=O)(=O)[N-]C(=O)CNC(=O)CC1=CC=CC(F)=C1	REAL250004722827	0	31	-1.0	-45.55	292.26	-0.29	-45.84
CS(=O)(=O)[N-]C(=O)COC1=CC=CC(C#N)=C1	REAL250004722828	0	26	-1.0	-51.12	256.64	1.33	-49.79
CCC(OC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004722829	0	31	-1.0	-52.08	268.55	2.14	-49.94
CC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1[N+](=O)[O-]	REAL250004722830	0	26	-1.0	-62.63	251.42	2.97	-59.66
CC1=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=CC=C2)=NO1	REAL250004722831	0	30	-1.0	-51.42	282.15	2.15	-49.27
COC1=CC=C(Cl)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004722832	0	25	-1.0	-53.34	248.55	1.47	-51.87
CCC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C(C)(C)C	REAL250004722833	0	36	-1.0	-52.14	293.94	1.03	-51.11
CC1=C(C(=O)[N-]S(C)(=O)=O)OC(Br)=C1	REAL250004722834	0	21	-1.0	-46.67	226.50	-0.17	-46.84
CS(=O)(=O)[N-]C(=O)CC1CCCC(C(F)(F)F)C1	REAL250004722835	0	33	-1.0	-44.46	277.08	2.07	-42.39
CCCC1=C(C(=O)[N-]S(C)(=O)=O)NC(C)=C1C(C)=O	REAL250004722836	0	36	-1.0	-53.10	319.08	1.42	-51.68
CS(=O)(=O)[N-]C(=O)CN1C=C(Br)C=N1	REAL250004722837	0	21	-1.0	-49.72	228.78	-0.80	-50.52
COC1=CC=C(SC(C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722838	0	32	-1.0	-47.96	293.49	1.36	-46.60
CN1N=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C2C1=O	REAL250004722839	0	29	-1.0	-47.96	267.12	-0.18	-48.14
CS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1	REAL250004722840	0	31	-1.0	-49.24	278.24	1.54	-47.70
CCOC1=CC=C(OCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722841	0	32	-1.0	-50.18	287.15	1.15	-49.03
CS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)C=CS1	REAL250004722842	0	28	-1.0	-52.02	269.72	3.03	-48.99
CS(=O)(=O)[N-]C(=O)COC1=CC=C2C=CC(=O)OC2=C1	REAL250004722843	0	30	-1.0	-58.14	283.49	2.45	-55.69
CS(=O)(=O)[N-]C(=O)C1CC2CCCC(C1)C2=O	REAL250004722844	0	33	-1.0	-48.95	266.07	1.19	-47.76
CS(=O)(=O)[N-]C(=O)CC1=CSC(C2=CC=CC=C2)=N1	REAL250004722845	0	30	-1.0	-55.96	290.56	2.10	-53.86
CCCC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004722846	0	33	-1.0	-48.75	284.87	3.12	-45.63
CS(=O)(=O)[N-]C(=O)CCC(=O)N1CCOCC1	REAL250004722847	0	32	-1.0	-46.83	276.85	-1.93	-48.76
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(OC(F)F)C=C1	REAL250004722848	0	29	-1.0	-51.84	275.97	1.25	-50.59
CC(=O)NCCCCCC(=O)[N-]S(C)(=O)=O	REAL250004722849	0	33	-1.0	-51.49	292.15	-1.16	-52.65
CS(=O)(=O)[N-]C(=O)COC1=CC=CC2=CC=CC=C21	REAL250004722850	0	31	-1.0	-53.81	280.83	3.24	-50.57
CS(=O)(=O)[N-]C(=O)C1(C2=CC=C(Cl)C=C2)CC1	REAL250004722851	0	28	-1.0	-46.53	264.72	3.50	-43.03
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCCC1	REAL250004722852	0	34	-1.0	-52.17	281.73	3.55	-48.62
CS(=O)(=O)[N-]C(=O)CN1C(=O)C2C3C=CC(C3)C2C1=O	REAL250004722853	0	33	-1.0	-56.63	287.78	0.67	-55.96
CS(=O)(=O)[N-]C(=O)C1=C(Cl)N=C2C=CC=CN21	REAL250004722854	0	24	-1.0	-55.95	243.45	1.54	-54.41
CC1=CC(OC(C)C(=O)[N-]S(C)(=O)=O)=CC=C1Cl	REAL250004722855	0	31	-1.0	-48.35	289.12	2.61	-45.74
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1CC1=CC=CC=C1	REAL250004722856	0	34	-1.0	-50.78	302.18	2.43	-48.35
CC1=CC=C(C(C)C)C=C1OC(C)C(=O)[N-]S(C)(=O)=O	REAL250004722857	0	40	-1.0	-51.47	333.97	4.13	-47.34
CC(OC1=CC=C2CCCC2=C1)C(=O)[N-]S(C)(=O)=O	REAL250004722858	0	35	-1.0	-52.45	299.24	3.41	-49.04
CC1=CC=C(Cl)C(OC(C)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004722859	0	31	-1.0	-53.04	291.12	2.71	-50.33
CS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C(Cl)=C1	REAL250004722860	0	25	-1.0	-47.32	258.38	1.51	-45.81
CN1C(=O)C=CN(CC(=O)[N-]S(C)(=O)=O)C1=O	REAL250004722861	0	27	-1.0	-51.20	254.61	-0.82	-52.02
CC(C)(C)C1=CC=C(C2(C(=O)[N-]S(C)(=O)=O)CC2)C=C1	REAL250004722862	0	40	-1.0	-49.33	324.20	5.30	-44.03
CC1=CC(C2(C(=O)[N-]S(C)(=O)=O)CCC2)=CC(C)=C1	REAL250004722863	0	37	-1.0	-50.34	306.83	4.57	-45.77
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)C=C1F	REAL250004722864	0	31	-1.0	-55.06	283.13	4.03	-51.03
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(Cl)=C2)CC1	REAL250004722865	0	28	-1.0	-46.36	264.74	3.48	-42.88
CC1=NC(C(=O)[N-]S(C)(=O)=O)=NN1C1=CC=C(F)C=C1	REAL250004722866	0	30	-1.0	-59.89	284.40	1.99	-57.90
CCCS(=O)(=O)N1CCCC1C(=O)[N-]S(C)(=O)=O	REAL250004722867	0	35	-1.0	-64.72	305.60	-0.78	-65.50
CS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)C=CO1	REAL250004722868	0	28	-1.0	-54.31	262.73	2.05	-52.26
CS(=O)(=O)[N-]C(=O)C1=CNC2=CC([N+](=O)[O-])=CC=C12	REAL250004722869	0	27	-1.0	-52.05	264.50	1.13	-50.92
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SCC(N)=O	REAL250004722870	0	29	-1.0	-65.11	277.70	-1.56	-66.67
CC1=NC(CSCC(=O)[N-]S(C)(=O)=O)=CS1	REAL250004722871	0	27	-1.0	-51.66	277.89	0.20	-51.46
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C(C)N1CC(F)(F)F	REAL250004722872	0	31	-1.0	-56.03	284.84	2.15	-53.88
CS(=O)(=O)[N-]C(=O)C1=CC=C2CC3=CC=CC=C3C2=C1	REAL250004722873	0	32	-1.0	-56.67	288.71	4.68	-51.99
CS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=C1F	REAL250004722874	0	28	-1.0	-46.47	272.84	2.45	-44.02
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC(N)=O	REAL250004722875	0	29	-1.0	-73.13	270.41	-1.21	-74.34
CS(=O)(=O)[N-]C(=O)CC1=CC(F)=CC2=C1OCOC2	REAL250004722876	0	30	-1.0	-52.77	276.60	0.34	-52.43
C=CCC1=CC(C(=O)[N-]S(C)(=O)=O)=CC(OC)=C1OC	REAL250004722877	0	36	-1.0	-49.94	319.11	1.82	-48.12
CSC1=CC=C([N+](=O)[O-])C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004722878	0	27	-1.0	-61.44	269.15	2.65	-58.79
CS(=O)(=O)[N-]C(=O)C1=CC=C(C#CC2=CC=CC=C2)C=C1	REAL250004722879	0	33	-1.0	-50.71	313.42	5.75	-44.96
CS(=O)CC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004722880	0	29	-1.0	-54.18	280.14	-0.21	-54.39
CS(=O)(=O)[N-]C(=O)C1CCCCN1S(C)(=O)=O	REAL250004722881	0	32	-1.0	-50.17	272.33	-2.21	-52.38
CC(=O)NC(C(=O)[N-]S(C)(=O)=O)C1CCCC1	REAL250004722882	0	34	-1.0	-45.06	283.66	-0.26	-45.32
CCCCC1CCC(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004722883	0	39	-1.0	-47.50	311.11	3.50	-44.00
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC(OC)=C1C	REAL250004722884	0	32	-1.0	-50.12	282.13	-0.04	-50.16
CC1=CC=C(OC(C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722885	0	31	-1.0	-51.44	275.07	2.18	-49.26
CCOC1=CC=C2OC(C(=O)[N-]S(C)(=O)=O)=C(C)C2=C1	REAL250004722886	0	34	-1.0	-51.27	303.16	1.69	-49.58
CC1=CC=C2C(CC(=O)[N-]S(C)(=O)=O)=COC2=C1	REAL250004722887	0	30	-1.0	-51.28	276.17	2.18	-49.10
CS(=O)(=O)[N-]C(=O)CC1=COC2=CC3=C(C=C12)CCC3	REAL250004722888	0	34	-1.0	-52.86	300.34	3.41	-49.45
COC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1OC(F)F	REAL250004722889	0	29	-1.0	-55.75	270.96	0.98	-54.77
CC1=NN(C2=CC=CC=C2)C(C)=C1C(=O)[N-]S(C)(=O)=O	REAL250004722890	0	34	-1.0	-53.53	305.07	2.55	-50.98
COC1=CC(CC(=O)[N-]S(C)(=O)=O)=CC=C1C	REAL250004722891	0	31	-1.0	-48.74	276.46	1.19	-47.55
CS(=O)(=O)[N-]C(=O)C1=CC=C2CCC3=C2C1=CC=C3	REAL250004722892	0	31	-1.0	-58.40	270.37	3.87	-54.53
COC1=CC=C(CCC(=O)[N-]S(C)(=O)=O)C=C1F	REAL250004722893	0	31	-1.0	-47.45	284.01	1.32	-46.13
CC(C)C1=CC=C(CCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722894	0	36	-1.0	-46.72	308.50	3.88	-42.84
CS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)C=C1	REAL250004722895	0	27	-1.0	-44.80	265.01	2.47	-42.33
CS(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1	REAL250004722896	0	28	-1.0	-45.88	269.13	2.34	-43.54
CS(=O)(=O)[N-]C(=O)CCC1=CC=CC(Cl)=C1	REAL250004722897	0	27	-1.0	-45.83	265.01	2.46	-43.37
CCN1C(=O)N(CC(=O)[N-]S(C)(=O)=O)C2=CC=CC=C21	REAL250004722898	0	34	-1.0	-59.69	308.28	2.84	-56.85
COC1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1Cl	REAL250004722899	0	29	-1.0	-49.94	282.23	1.53	-48.41
CC(C)C1CCC(C)CC1OCC(=O)[N-]S(C)(=O)=O	REAL250004722900	0	43	-1.0	-51.31	335.94	3.34	-47.97
CC(=O)NC(CC(=O)[N-]S(C)(=O)=O)C1=CC=CS1	REAL250004722901	0	31	-1.0	-50.46	296.46	-0.20	-50.66
CCC(C)C1=CC=CC=C1OCC(=O)[N-]S(C)(=O)=O	REAL250004722902	0	37	-1.0	-52.42	312.86	3.56	-48.86
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC([N+](=O)[O-])=C1	REAL250004722903	0	27	-1.0	-45.54	262.16	0.52	-45.02
CC1OC2=CC=CC=C2N(CC(=O)[N-]S(C)(=O)=O)C1=O	REAL250004722904	0	33	-1.0	-57.11	293.69	0.60	-56.51
CS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=C(F)C=C2)=NN1	REAL250004722905	0	28	-1.0	-44.73	271.70	0.50	-44.23
CS(=O)(=O)[N-]C(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL250004722906	0	28	-1.0	-44.63	272.88	0.94	-43.69
COC1=CC=CC=C1C1=NNC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004722907	0	32	-1.0	-50.40	292.58	0.02	-50.38
CS(=O)(=O)[N-]C(=O)COC1=CC=CC([N+](=O)[O-])=C1	REAL250004722908	0	27	-1.0	-52.88	264.00	1.61	-51.27
CC(OC1=CC=CC=C1Cl)C(=O)[N-]S(C)(=O)=O	REAL250004722909	0	28	-1.0	-52.97	269.46	2.06	-50.91
CC1=CC(Br)=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004722910	0	24	-1.0	-45.38	241.81	1.80	-43.58
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SC(F)(F)F	REAL250004722911	0	25	-1.0	-47.43	256.41	1.96	-45.47
CS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC(Cl)=C2)=NN1	REAL250004722912	0	28	-1.0	-46.45	282.02	0.94	-45.51
CS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2=CC=CC=C2)C1	REAL250004722913	0	32	-1.0	-44.96	281.08	1.40	-43.56
CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Br)=C1	REAL250004722914	0	21	-1.0	-44.22	232.20	1.24	-42.98
CS(=O)(=O)[N-]C(=O)COC1=CC=C(C(F)(F)F)C=C1	REAL250004722915	0	28	-1.0	-47.14	274.51	1.94	-45.20
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N1C=CC=N1	REAL250004722916	0	28	-1.0	-57.99	262.95	2.23	-55.76
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SCC#N	REAL250004722917	0	26	-1.0	-56.10	261.03	2.11	-53.99
CS(=O)(=O)[N-]C(=O)C1=CC2=C(F)C=CC=C2S1	REAL250004722918	0	24	-1.0	-54.03	249.07	1.96	-52.07
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)S1	REAL250004722919	0	28	-1.0	-51.75	273.69	3.18	-48.57
CCOC(=O)N1CCC(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004722920	0	35	-1.0	-49.35	298.73	0.31	-49.04
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SC(F)F	REAL250004722921	0	25	-1.0	-50.38	249.83	1.76	-48.62
CS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)N=C1	REAL250004722922	0	27	-1.0	-50.84	261.74	0.06	-50.78
CC(C)(OC1=CC=C(F)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004722923	0	31	-1.0	-46.65	270.49	1.81	-44.84
CS(=O)(=O)[N-]C(=O)C1=CC=C(CNC(N)=O)C=C1	REAL250004722924	0	30	-1.0	-53.68	279.61	-3.22	-56.90
CS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(=O)C2CC2)=C1	REAL250004722925	0	32	-1.0	-66.77	291.69	1.04	-65.73
COC1=CC=C(OC)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004722926	0	29	-1.0	-57.36	261.27	0.24	-57.12
CC(C)CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722927	0	33	-1.0	-51.34	285.62	3.24	-48.10
CC1=CC=C(SCCC(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004722928	0	34	-1.0	-46.88	305.46	3.61	-43.27
C=C1C2=CC=CC=C2C(=O)N1C(C)C(=O)[N-]S(C)(=O)=O	REAL250004722929	0	33	-1.0	-65.45	295.95	2.94	-62.51
CS(=O)(=O)[N-]C(=O)COC1=C(Cl)C=CC=C1Cl	REAL250004722930	0	25	-1.0	-53.25	271.79	2.14	-51.11
COCC1=C(C(=O)[N-]S(C)(=O)=O)OC2=CC=CC=C21	REAL250004722931	0	31	-1.0	-55.11	285.42	0.55	-54.56
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(F)F	REAL250004722932	0	25	-1.0	-53.94	241.58	1.24	-52.70
CS(=O)(=O)[N-]C(=O)CN1C(=O)NC2(CCCC2)C1=O	REAL250004722933	0	33	-1.0	-55.08	293.00	-1.76	-56.84
CC12CCC(=O)N1C(C(=O)[N-]S(C)(=O)=O)CS2	REAL250004722934	0	30	-1.0	-59.05	269.27	0.68	-58.37
CS(=O)(=O)[N-]C(=O)CCCCC1CCSS1	REAL250004722935	0	32	-1.0	-49.17	295.51	3.69	-45.48
CC(C)N1C=NN=C1SCC(=O)[N-]S(C)(=O)=O	REAL250004722936	0	30	-1.0	-50.37	285.58	2.18	-48.19
CS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CCCC2)C1	REAL250004722937	0	35	-1.0	-51.49	290.18	0.83	-50.66
CC(OC1=CC=C(C(C)(C)C)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004722938	0	40	-1.0	-50.89	329.84	3.82	-47.07
CC(C)OCC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722939	0	34	-1.0	-51.67	301.69	2.01	-49.66
CC1=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=C(F)C=C2)=NO1	REAL250004722940	0	30	-1.0	-47.08	288.68	2.21	-44.87
CC(OCC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004722941	0	31	-1.0	-51.94	281.57	2.13	-49.81
CS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)C=C1Cl	REAL250004722942	0	27	-1.0	-45.57	278.76	2.87	-42.70
CS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CC=N2)O1	REAL250004722943	0	28	-1.0	-54.59	271.20	0.31	-54.28
CS(=O)(=O)[N-]C(=O)C1CCCN(C2=NC=CC=N2)C1	REAL250004722944	0	34	-1.0	-52.82	291.44	1.24	-51.58
CS(=O)(=O)[N-]C(=O)CNC(=O)CC(F)(F)F	REAL250004722945	0	24	-1.0	-44.37	243.25	-2.92	-47.29
CC(C)CC(=O)NC(C(=O)[N-]S(C)(=O)=O)C(C)C	REAL250004722946	0	39	-1.0	-43.98	318.38	0.82	-43.16
CC(C)C(=O)NC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722947	0	34	-1.0	-55.35	300.39	0.93	-54.42
CC(C)C1=CC=CC(OCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004722948	0	34	-1.0	-51.12	296.01	2.84	-48.28
CC(C)C1=CC(OC(C)C(=O)[N-]S(C)(=O)=O)=CC=C1	REAL250004722949	0	37	-1.0	-51.46	313.64	3.44	-48.02
CC1=CC=C(C(C)C)C(OC(C)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004722950	0	40	-1.0	-52.96	333.70	4.15	-48.81
CC1=CC(OC(C)C(=O)[N-]S(C)(=O)=O)=CC=C1C(C)C	REAL250004722951	0	40	-1.0	-51.62	331.20	3.96	-47.66
CC(OC1=CC=CC=C1F)C(=O)[N-]S(C)(=O)=O	REAL250004722952	0	28	-1.0	-55.81	259.66	1.60	-54.21
CC(OC1=CC=CC(F)=C1)C(=O)[N-]S(C)(=O)=O	REAL250004722953	0	28	-1.0	-49.06	259.84	1.60	-47.46
CC(NC(=O)C1CCCC1)C(=O)[N-]S(C)(=O)=O	REAL250004722954	0	34	-1.0	-45.07	289.45	-0.62	-45.69
CS(=O)(=O)[N-]C(=O)CSC1=NN=NN1C1CC1	REAL250004722955	0	27	-1.0	-44.91	272.01	-0.61	-45.52
CC1=NN(C)C(Cl)=C1C(=O)[N-]S(C)(=O)=O	REAL250004722956	0	24	-1.0	-49.19	246.72	-0.87	-50.06
CC1=NN(C)C(Cl)=C1C=CC(=O)[N-]S(C)(=O)=O	REAL250004722957	0	28	-1.0	-49.39	278.41	0.46	-48.93
CS(=O)(=O)[N-]C(=O)C1=C(COC2=CC=CC=C2)C=CO1	REAL250004722958	0	32	-1.0	-51.94	295.37	1.80	-50.14
CN1N=CC2=C1N=CN(CCC(=O)[N-]S(C)(=O)=O)C2=O	REAL250004722959	0	32	-1.0	-51.68	296.80	0.82	-50.86
CS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004722960	0	29	-1.0	-48.87	262.77	0.98	-47.89
CS(=O)(=O)[N-]C(=O)C1CC(=O)NC2=CC=CC=C21	REAL250004722961	0	29	-1.0	-52.15	263.50	-0.52	-52.67
CS(=O)(=O)[N-]C(=O)CC(NC(N)=O)C1=CC=CC=C1	REAL250004722962	0	33	-1.0	-47.83	288.88	-2.46	-50.29
CN1C(=O)CC(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C21	REAL250004722963	0	32	-1.0	-54.06	279.54	1.18	-52.88
CS(=O)(=O)[N-]C(=O)CCC1CC2=CC=CC=C2NC1=O	REAL250004722964	0	35	-1.0	-50.70	303.92	0.84	-49.86
CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC2=CC=CC=C12	REAL250004722965	0	31	-1.0	-53.28	280.11	3.82	-49.46
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2NC1=O	REAL250004722966	0	27	-1.0	-59.59	254.22	-0.05	-59.64
CS(=O)(=O)[N-]C(=O)C1CCN(C2=NC=CC=N2)CC1	REAL250004722967	0	34	-1.0	-51.61	291.53	1.25	-50.36
CC1=CC=C(SCC(=O)[N-]S(C)(=O)=O)C(C)=C1	REAL250004722968	0	31	-1.0	-48.20	285.30	2.86	-45.34
CCC1(CC)NC(=O)N(CC(=O)[N-]S(C)(=O)=O)C1=O	REAL250004722969	0	35	-1.0	-57.12	304.04	-0.99	-58.11
CS(=O)(=O)[N-]C(=O)C1=CC2=C(C=C1[N+](=O)[O-])OCO2	REAL250004722970	0	26	-1.0	-52.92	254.78	0.71	-52.21
CN(C(=O)C1CC1)C1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004722971	0	35	-1.0	-59.42	308.54	3.43	-55.99
CC(=O)NC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1C	REAL250004722972	0	31	-1.0	-67.72	279.05	0.35	-67.37
CN(CC(=O)[N-]S(C)(=O)=O)C(=O)C1=CC=CS1	REAL250004722973	0	28	-1.0	-55.86	267.63	-0.16	-56.02
COCCN1CC(C(=O)[N-]S(C)(=O)=O)CC1=O	REAL250004722974	0	32	-1.0	-46.94	284.61	-1.88	-48.82
CS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CCCCC2)C1	REAL250004722975	0	38	-1.0	-44.82	308.33	1.48	-43.34
CC(C)(C)N1CC(C(=O)[N-]S(C)(=O)=O)CC1=O	REAL250004722976	0	34	-1.0	-50.68	283.31	0.13	-50.55
CC(C)CN1CC(C(=O)[N-]S(C)(=O)=O)CC1=O	REAL250004722977	0	34	-1.0	-44.76	287.93	0.36	-44.40
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CCCC2)C=C1	REAL250004722978	0	35	-1.0	-49.65	299.00	2.78	-46.87
CS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL250004722979	0	28	-1.0	-50.74	275.33	1.27	-49.47
CCCOC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004722980	0	31	-1.0	-53.83	277.33	1.58	-52.25
CS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(N)=O)=C1	REAL250004722981	0	29	-1.0	-66.54	272.56	-2.03	-68.57
CC(SCC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004722982	0	31	-1.0	-50.01	289.85	3.09	-46.92
CC(C)C1=CC=C(SCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722983	0	34	-1.0	-47.48	305.59	3.54	-43.94
CS(=O)(=O)[N-]C(=O)C1C2CC3CC(C2)CC1C3	REAL250004722984	0	35	-1.0	-50.14	263.47	2.24	-47.90
CS(=O)(=O)[N-]C(=O)CSC1=CC=C2CCCC2=C1	REAL250004722985	0	32	-1.0	-48.48	290.96	3.53	-44.95
CS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=CC=CC=C1	REAL250004722986	0	34	-1.0	-54.90	307.97	0.28	-54.62
CC12CC3CC(C)(C1)CC(C(=O)[N-]S(C)(=O)=O)(C3)C2	REAL250004722987	0	41	-1.0	-52.18	309.40	3.35	-48.83
CC1=CC=CC(CSCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004722988	0	31	-1.0	-49.17	292.71	3.18	-45.99
CON=CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004722989	0	28	-1.0	-51.34	267.94	0.68	-50.66
CS(=O)(=O)[N-]C(=O)CCNC1=CC=CC=C1[N+](=O)[O-]	REAL250004722990	0	31	-1.0	-46.75	287.34	1.00	-45.75
CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2=O)NC1=O	REAL250004722991	0	30	-1.0	-72.25	272.81	-0.67	-72.92
CS(=O)(=O)[N-]C(=O)CC1=CN(C2=CC=CC=C2)N=C1	REAL250004722992	0	31	-1.0	-51.33	285.71	2.34	-48.99
CC1=CC=C(OCCC(=O)[N-]S(C)(=O)=O)C(C)=C1	REAL250004722993	0	34	-1.0	-46.65	298.23	2.19	-44.46
CC1=CC=CC(OCCC(=O)[N-]S(C)(=O)=O)=C1C	REAL250004722994	0	34	-1.0	-46.94	293.82	2.06	-44.88
CC1=CC=C(OCCC(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004722995	0	34	-1.0	-46.88	295.15	1.98	-44.90
CC1=CC(OCCC(=O)[N-]S(C)(=O)=O)=CC(C)=C1	REAL250004722996	0	34	-1.0	-46.85	299.56	2.10	-44.75
CC1=CC=CC(C)=C1OCCC(=O)[N-]S(C)(=O)=O	REAL250004722997	0	34	-1.0	-47.26	298.50	2.31	-44.95
CS(=O)(=O)[N-]C(=O)CCCN1C(=O)CCC1=O	REAL250004722998	0	30	-1.0	-57.00	275.11	-0.60	-57.60
CS(=O)(=O)[N-]C(=O)CC1=CC=C(N2C=CC=C2)C=C1	REAL250004722999	0	32	-1.0	-47.08	287.77	3.93	-43.15
CN(C)S(=O)(=O)C1=CNC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723000	0	30	-1.0	-54.94	288.81	-3.93	-58.87
CC(OC1=CC=CC(C(C)(C)C)=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723001	0	40	-1.0	-51.41	329.87	3.83	-47.58
CS(=O)(=O)[N-]C(=O)C1=COC(Br)=C1	REAL250004723002	0	18	-1.0	-47.09	208.93	-0.81	-47.90
CCC1=CC(OCC(=O)[N-]S(C)(=O)=O)=CC=C1Cl	REAL250004723003	0	31	-1.0	-47.68	291.28	2.74	-44.94
CC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1N1C=NN=N1	REAL250004723004	0	29	-1.0	-51.90	268.24	1.47	-50.43
CS(=O)(=O)[N-]C(=O)CSC1=CC=C(F)C(F)=C1	REAL250004723005	0	25	-1.0	-44.60	258.09	1.74	-42.86
COC1=CC=C(CCC(=O)[N-]S(C)(=O)=O)C=C1Cl	REAL250004723006	0	31	-1.0	-46.77	293.81	1.80	-44.97
CS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CC=CC2=O)O1	REAL250004723007	0	31	-1.0	-67.44	294.03	1.40	-66.04
CS(=O)(=O)[N-]C(=O)CCCOC1=CC=C(F)C=C1	REAL250004723008	0	31	-1.0	-47.73	284.66	1.61	-46.12
CS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC2CCCO2)=C1	REAL250004723009	0	36	-1.0	-58.74	312.92	1.26	-57.48
CC(C)C1=NOC(CCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004723010	0	31	-1.0	-43.76	282.16	-1.39	-45.15
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(OCC#N)C=C1	REAL250004723011	0	30	-1.0	-54.98	287.43	1.68	-53.30
CC(NC(=O)C1=COC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723012	0	28	-1.0	-47.19	265.17	-2.23	-49.42
CC(C)(C)C(=O)N1CCCC1C(=O)[N-]S(C)(=O)=O	REAL250004723013	0	37	-1.0	-63.55	297.13	1.04	-62.51
CS(=O)(=O)[N-]C(=O)CSCC1=CC=CS1	REAL250004723014	0	25	-1.0	-48.92	261.53	1.60	-47.32
CC1=CC=C2C(=O)N(CC(=O)[N-]S(C)(=O)=O)C(=O)C2=C1	REAL250004723015	0	31	-1.0	-58.45	293.47	1.02	-57.43
CCOC1=CC=C(SCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723016	0	32	-1.0	-47.58	296.73	1.83	-45.75
CS(=O)(=O)[N-]C(=O)C1=CN=CN1C1=CC=C(F)C=C1	REAL250004723017	0	28	-1.0	-48.60	266.33	3.73	-44.87
CC1=CC=C(C(=O)CCC(=O)[N-]S(C)(=O)=O)S1	REAL250004723018	0	29	-1.0	-48.02	281.18	1.68	-46.34
CC1=C(C)C(C(=O)[N-]S(C)(=O)=O)=C(N2C=CC=C2)S1	REAL250004723019	0	32	-1.0	-56.59	293.32	3.50	-53.09
CS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1Cl	REAL250004723020	0	25	-1.0	-48.79	258.23	1.53	-47.26
CCCCC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723021	0	36	-1.0	-47.56	312.76	4.14	-43.42
CCSC1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723022	0	28	-1.0	-53.99	261.69	2.37	-51.62
CC(SC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723023	0	28	-1.0	-49.86	268.59	2.32	-47.54
CC1(C2CC2)NC(=O)N(CC(=O)[N-]S(C)(=O)=O)C1=O	REAL250004723024	0	33	-1.0	-55.11	296.59	-0.88	-55.99
CC1=CC=CC=C1OCCCC(=O)[N-]S(C)(=O)=O	REAL250004723025	0	34	-1.0	-49.18	298.32	2.29	-46.89
CN1N=CC(C(=O)[N-]S(C)(=O)=O)=C1N1C=CC=C1	REAL250004723026	0	29	-1.0	-51.06	266.08	1.72	-49.34
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(Cl)=C2)CCC1	REAL250004723027	0	31	-1.0	-47.17	281.21	3.74	-43.43
CS(=O)(=O)[N-]C(=O)C1(C2=CC=C(F)C=C2)CCC1	REAL250004723028	0	31	-1.0	-46.91	270.89	3.28	-43.63
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CCC1	REAL250004723029	0	31	-1.0	-47.26	270.88	3.29	-43.97
CC1=CC=CC(C2(C(=O)[N-]S(C)(=O)=O)CCC2)=C1	REAL250004723030	0	34	-1.0	-50.04	285.91	3.88	-46.16
COC1=CC(OC)=C2NC(C(=O)[N-]S(C)(=O)=O)=CC2=C1	REAL250004723031	0	33	-1.0	-50.80	296.79	-1.12	-51.92
CC(C)C(=O)N1CCC(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004723032	0	37	-1.0	-49.94	302.97	0.77	-49.17
COC1=CC=C(OC)C(CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004723033	0	32	-1.0	-53.21	284.67	-0.23	-53.44
CCOC1=CC=CC=C1CCC(=O)[N-]S(C)(=O)=O	REAL250004723034	0	34	-1.0	-51.52	298.45	2.23	-49.29
CC(C)(C)C1=CC=C(CCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723035	0	39	-1.0	-46.77	324.48	4.27	-42.50
CC1(C)NC(=O)N(CCCC(=O)[N-]S(C)(=O)=O)C1=O	REAL250004723036	0	35	-1.0	-55.20	311.70	-1.74	-56.94
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C12	REAL250004723037	0	31	-1.0	-54.35	274.09	2.15	-52.20
CS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=C2)=CS1	REAL250004723038	0	28	-1.0	-52.43	271.57	2.95	-49.48
CC(=O)NCC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723039	0	31	-1.0	-53.03	286.69	-0.42	-53.45
CS(=O)(=O)[N-]C(=O)CC1=CC=C(OC(F)F)C=C1	REAL250004723040	0	28	-1.0	-49.69	266.14	0.72	-48.97
CS(=O)(=O)[N-]C(=O)C1=C(Cl)C2=C(SC=C2)S1	REAL250004723041	0	21	-1.0	-49.18	246.59	1.44	-47.74
CS(=O)(=O)[N-]C(=O)CCN1C(=O)COC2=CC=CC=C21	REAL250004723042	0	33	-1.0	-52.12	294.40	0.37	-51.75
CS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=C2)=C1	REAL250004723043	0	29	-1.0	-53.37	265.36	3.33	-50.04
CCC(=O)NC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723044	0	31	-1.0	-67.27	280.90	0.28	-66.99
CS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C(F)(F)F	REAL250004723045	0	28	-1.0	-54.60	273.27	1.99	-52.61
CC1=CC=CC(C2=CC=CC=C2C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723046	0	34	-1.0	-53.22	300.02	4.72	-48.50
CC1=C(C(=O)[N-]S(C)(=O)=O)N=C(C2=CC=CO2)S1	REAL250004723047	0	27	-1.0	-52.94	269.96	0.00	-52.94
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1=CC(C)=CC=C1	REAL250004723048	0	34	-1.0	-51.31	301.17	2.69	-48.62
CNC1=CC=C([N+](=O)[O-])C=C1C(=O)[N-]S(C)(=O)=O	REAL250004723049	0	28	-1.0	-45.96	262.32	0.34	-45.62
CC1(C(=O)[N-]S(C)(=O)=O)CC2=CC=CC=C2C(=O)O1	REAL250004723050	0	31	-1.0	-52.12	278.34	1.96	-50.16
CS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C(=O)O1	REAL250004723051	0	28	-1.0	-54.28	261.36	2.07	-52.21
CS(=O)(=O)[N-]C(=O)C12CCC(=O)N1CCS2	REAL250004723052	0	27	-1.0	-49.31	254.84	-0.95	-50.26
CS(=O)(=O)[N-]C(=O)C1CCCN1S(C)(=O)=O	REAL250004723053	0	29	-1.0	-67.12	266.94	-3.01	-70.13
CC1=NN(CC(C)C)C(Cl)=C1C(=O)[N-]S(C)(=O)=O	REAL250004723054	0	33	-1.0	-49.16	308.38	1.53	-47.63
CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1Br	REAL250004723055	0	21	-1.0	-44.60	227.16	1.20	-43.40
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C(C)N1C1CCCCC1	REAL250004723056	0	41	-1.0	-55.92	322.45	4.06	-51.86
COC1=CC=C(C)C=C1CC(=O)[N-]S(C)(=O)=O	REAL250004723057	0	31	-1.0	-52.31	276.60	1.17	-51.14
CC1=CC=C(C2=C(C(=O)[N-]S(C)(=O)=O)SC=C2)C=C1	REAL250004723058	0	31	-1.0	-52.75	291.08	3.71	-49.04
CS(=O)C1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723059	0	26	-1.0	-71.43	248.35	0.24	-71.19
COC1=CC=C([N+](=O)[O-])C=C1C(=O)[N-]S(C)(=O)=O	REAL250004723060	0	27	-1.0	-52.33	259.99	1.62	-50.71
CC(C)CC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723061	0	36	-1.0	-47.41	308.08	3.83	-43.58
CS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004723062	0	27	-1.0	-48.30	248.65	-3.26	-51.56
CS(=O)(=O)[N-]C(=O)C1=CC=CC(N2CCCC2=O)=C1	REAL250004723063	0	32	-1.0	-70.54	281.78	1.68	-68.86
CCS(=O)(=O)N1CCC(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004723064	0	35	-1.0	-58.04	304.83	-1.98	-60.02
CS(=O)(=O)[N-]C(=O)C1=CSC(C2=CC=CS2)=N1	REAL250004723065	0	24	-1.0	-54.76	261.88	0.21	-54.55
CC1=CC=C(C(=O)CCC(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004723066	0	35	-1.0	-47.80	306.86	2.98	-44.82
CC(C)(C)OC(=O)NCCCC(=O)[N-]S(C)(=O)=O	REAL250004723067	0	37	-1.0	-47.26	314.88	-1.29	-48.55
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Br	REAL250004723068	0	21	-1.0	-50.16	220.77	1.13	-49.03
CS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1[N+](=O)[O-]	REAL250004723069	0	27	-1.0	-63.08	261.82	2.09	-60.99
CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C([N+](=O)[O-])=C1	REAL250004723070	0	25	-1.0	-52.46	244.99	-0.68	-53.14
CCCCCCCCCCC(=O)[N-]S(C)(=O)=O	REAL250004723071	0	41	-1.0	-46.44	338.85	4.39	-42.05
CS(=O)(=O)[N-]C(=O)C1(C2=CC=C(F)C=C2)CCCC1	REAL250004723072	0	34	-1.0	-49.17	287.29	3.62	-45.55
CS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)C1)C2	REAL250004723073	0	35	-1.0	-51.39	269.05	2.36	-49.03
CS(=O)(=O)[N-]C(=O)C1=CC=CC(Br)=C1	REAL250004723074	0	21	-1.0	-49.65	225.80	1.17	-48.48
CS(=O)(=O)[N-]C(=O)C1=CC2=C(Cl)C=CC=C2S1	REAL250004723075	0	24	-1.0	-52.80	258.57	2.36	-50.44
CS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2C=C1	REAL250004723076	0	30	-1.0	-49.88	273.00	3.40	-46.48
CS(=O)(=O)[N-]C(=O)C1=CC=CN1CC1=CC=CC=C1	REAL250004723077	0	32	-1.0	-52.01	289.20	3.77	-48.24
CS(=O)(=O)[N-]C(=O)CCC1=NC(C2=CC=CO2)=NO1	REAL250004723078	0	29	-1.0	-47.29	280.66	-1.39	-48.68
CS(=O)(=O)[N-]C(=O)C1=CSC(C2=CC=CO2)=N1	REAL250004723079	0	24	-1.0	-57.00	252.80	-0.78	-57.78
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1=CC=C(C)C=C1	REAL250004723080	0	34	-1.0	-51.03	302.82	2.76	-48.27
CC(NC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004723081	0	34	-1.0	-44.47	291.81	-1.82	-46.29
CC(C)C(NC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004723082	0	40	-1.0	-43.75	320.13	-0.10	-43.85
CN1N=CC2=C1N=C(CCC(=O)[N-]S(C)(=O)=O)NC2=O	REAL250004723083	0	32	-1.0	-46.19	296.09	-0.84	-47.03
CS(=O)(=O)[N-]C(=O)C=CC1=C(F)C=CC=C1F	REAL250004723084	0	25	-1.0	-54.58	250.51	1.84	-52.74
COC1=C2OC(C(=O)[N-]S(C)(=O)=O)=CC2=CC=C1	REAL250004723085	0	28	-1.0	-55.08	263.49	0.13	-54.95
COC1=CC=C2NC=C(CC(=O)[N-]S(C)(=O)=O)C2=C1	REAL250004723086	0	32	-1.0	-56.57	288.34	0.49	-56.08
CC1=C(CC(=O)[N-]S(C)(=O)=O)C2=CC=CC=C2N1	REAL250004723087	0	31	-1.0	-52.94	278.23	1.70	-51.24
CS(=O)(=O)[N-]C(=O)CC1=CSC2=CC=CC=C12	REAL250004723088	0	27	-1.0	-49.14	263.23	2.50	-46.64
CS(=O)(=O)[N-]C(=O)C1=C(Br)C=CS1	REAL250004723089	0	18	-1.0	-48.20	213.34	0.07	-48.13
CN1N=C(C(C)(C)C)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004723090	0	33	-1.0	-48.34	285.69	1.18	-47.16
COC(=O)C1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723091	0	27	-1.0	-56.48	259.27	1.22	-55.26
CS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=C2Cl)=NN1	REAL250004723092	0	28	-1.0	-48.05	277.65	1.09	-46.96
CS(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1	REAL250004723093	0	26	-1.0	-48.36	256.61	1.34	-47.02
CS(=O)(=O)[N-]C(=O)C12CC3CC(CC(Cl)(C3)C1)C2	REAL250004723094	0	35	-1.0	-50.64	285.05	2.81	-47.83
CCOC1=CC=CC=C1OCC(=O)[N-]S(C)(=O)=O	REAL250004723095	0	32	-1.0	-56.64	286.90	1.61	-55.03
CC1=CC(OCC(=O)[N-]S(C)(=O)=O)=CC=C1Cl	REAL250004723096	0	28	-1.0	-48.05	271.25	2.04	-46.01
COC1=CC=CC2=C1OC(=O)C(C(=O)[N-]S(C)(=O)=O)=C2	REAL250004723097	0	30	-1.0	-60.03	281.02	1.74	-58.29
CCC1=CC=CC=C1OCC(=O)[N-]S(C)(=O)=O	REAL250004723098	0	31	-1.0	-51.34	277.49	2.40	-48.94
CC1=CC=C(C)C(OCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004723099	0	34	-1.0	-47.03	298.23	2.19	-44.84
CS(=O)(=O)[N-]C(=O)CN1C(=O)C2CCCCC2C1=O	REAL250004723100	0	34	-1.0	-54.82	294.82	0.42	-54.40
COC1=CC=CC(OCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004723101	0	29	-1.0	-53.31	265.29	0.23	-53.08
CC(C)NC(=O)NC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723102	0	36	-1.0	-58.95	317.75	-0.25	-59.20
CC1=NN(C)C2=NC(C)=C(C(=O)[N-]S(C)(=O)=O)C=C12	REAL250004723103	0	32	-1.0	-47.24	287.15	0.89	-46.35
CS(=O)(=O)[N-]C(=O)CCC1=NC(C2=CC=CC=N2)=NO1	REAL250004723104	0	31	-1.0	-49.88	294.52	-1.30	-51.18
CC(C)(C)N1C=C(C(=O)C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004723105	0	32	-1.0	-49.66	288.33	0.05	-49.61
CS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=C(F)C=C1F	REAL250004723106	0	29	-1.0	-46.37	279.45	1.92	-44.45
CCC1=NOC(CCCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004723107	0	31	-1.0	-50.36	282.83	-1.07	-51.43
CCCC1=NOC(CCCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004723108	0	34	-1.0	-50.35	304.33	-0.30	-50.65
CC(C)OC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004723109	0	30	-1.0	-46.59	273.59	-0.88	-47.47
CCC(=O)NC(CCSC)C(=O)[N-]S(C)(=O)=O	REAL250004723110	0	34	-1.0	-44.45	304.79	-0.65	-45.10
CC1=C(C(=O)[N-]S(C)(=O)=O)N=NN1C1=CC(C)=CC=C1	REAL250004723111	0	33	-1.0	-52.62	296.47	1.22	-51.40
CS(=O)(=O)[N-]C(=O)CCN1C=C(Br)C=N1	REAL250004723112	0	24	-1.0	-43.53	250.97	-0.27	-43.80
CS(=O)(=O)[N-]C(=O)C1=CNC(C(=O)N2CCCC2)=C1	REAL250004723113	0	33	-1.0	-61.85	290.07	-0.13	-61.98
CC1=NC(C(F)(F)F)=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723114	0	26	-1.0	-42.37	256.24	0.46	-41.91
CCC(=O)N1CCCC(C(=O)[N-]S(C)(=O)=O)C1	REAL250004723115	0	34	-1.0	-54.04	284.84	0.28	-53.76
COCCN1C=C(C(=O)[N-]S(C)(=O)=O)C=CC1=O	REAL250004723116	0	31	-1.0	-47.63	283.73	-0.64	-48.27
CC1=C(C(=O)[N-]S(C)(=O)=O)SC(C2=NC=CC=N2)=N1	REAL250004723117	0	28	-1.0	-54.10	279.22	-0.68	-54.78
CC1=NC2=CC=NN2C(C)=C1CCC(=O)[N-]S(C)(=O)=O	REAL250004723118	0	35	-1.0	-46.08	304.65	1.75	-44.33
CC1=NN2C(=C1)N=C(C)C=C2C(=O)[N-]S(C)(=O)=O	REAL250004723119	0	29	-1.0	-51.90	269.28	0.80	-51.10
CS(=O)(=O)[N-]C(=O)CCC1=CC2=CC=CC=C2C=C1	REAL250004723120	0	33	-1.0	-48.16	294.39	4.21	-43.95
CS(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004723121	0	24	-1.0	-43.62	246.34	-0.37	-43.99
CC1=CC=C(C)N1C1=C(C(=O)[N-]S(C)(=O)=O)SC=C1	REAL250004723122	0	32	-1.0	-53.69	302.25	3.82	-49.87
CC(C)(C(=O)[N-]S(C)(=O)=O)C1=CC=C(Cl)C=C1	REAL250004723123	0	30	-1.0	-46.24	276.22	2.57	-43.67
CS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC(Cl)=C2)N=C1	REAL250004723124	0	28	-1.0	-49.37	281.57	2.17	-47.20
CC1=C(C(=O)[N-]S(C)(=O)=O)N=NN1C1=CC=C(C)C=C1	REAL250004723125	0	33	-1.0	-52.22	296.50	1.23	-50.99
CC1=C(C(=O)[N-]S(C)(=O)=O)N=NN1C1=CC=CC=C1	REAL250004723126	0	30	-1.0	-52.59	276.67	0.58	-52.01
CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=NC=CN=C12	REAL250004723127	0	25	-1.0	-53.66	244.92	-0.51	-54.17
CS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(=O)NC2CC2)=C1	REAL250004723128	0	34	-1.0	-67.71	307.05	-0.17	-67.88
CN1C=C(C(=O)[N-]S(C)(=O)=O)C(C(F)(F)F)=N1	REAL250004723129	0	24	-1.0	-52.91	243.29	-0.83	-53.74
CCS(=O)(=O)N1CCCC(C(=O)[N-]S(C)(=O)=O)C1	REAL250004723130	0	35	-1.0	-53.18	305.33	-2.02	-55.20
CC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1N1CCNC1=O	REAL250004723131	0	34	-1.0	-58.18	303.26	0.47	-57.71
CC1=C(C(=O)[N-]S(C)(=O)=O)SC2=CC=C(F)C=C21	REAL250004723132	0	27	-1.0	-48.04	263.71	2.54	-45.50
CC(C)(C)CC(=O)NCC(=O)[N-]S(C)(=O)=O	REAL250004723133	0	33	-1.0	-43.19	279.03	-1.46	-44.65
CS(=O)(=O)[N-]C(=O)CC1=CC=C2OCOC2=C1	REAL250004723134	0	27	-1.0	-48.63	252.94	-0.20	-48.83
COC1=CC=CC(C(C)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723135	0	31	-1.0	-48.87	273.31	0.95	-47.92
CCSCC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723136	0	31	-1.0	-51.80	292.08	3.33	-48.47
CS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)S1	REAL250004723137	0	21	-1.0	-50.79	232.85	0.99	-49.80
COC(=O)COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723138	0	31	-1.0	-53.67	290.27	1.50	-52.17
CS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1F	REAL250004723139	0	31	-1.0	-52.71	284.47	1.61	-51.10
CS(=O)(=O)[N-]C(=O)CCN1CCCS1(=O)=O	REAL250004723140	0	29	-1.0	-58.46	270.53	-3.52	-61.98
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN=CO2)C=C1	REAL250004723141	0	27	-1.0	-52.38	258.79	-1.03	-53.41
CS(=O)(=O)[N-]C(=O)CCOCC1=CC=CC=C1	REAL250004723142	0	31	-1.0	-45.98	282.30	1.24	-44.74
CC(C)C(OC1=CC=CC=C1C#N)C(=O)[N-]S(C)(=O)=O	REAL250004723143	0	35	-1.0	-59.03	303.71	3.64	-55.39
CC(SC1=NN=NN1C1CC1)C(=O)[N-]S(C)(=O)=O	REAL250004723144	0	30	-1.0	-44.53	288.77	0.06	-44.47
CCCOC1=CC=C(Cl)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004723145	0	31	-1.0	-53.94	291.90	3.18	-50.76
CS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004723146	0	28	-1.0	-49.92	260.04	2.62	-47.30
CS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC(F)=C1	REAL250004723147	0	31	-1.0	-49.31	284.66	1.60	-47.71
CCN1C(C(=O)[N-]S(C)(=O)=O)=CC2=CC=CC=C21	REAL250004723148	0	31	-1.0	-51.63	276.85	3.42	-48.21
CC(NC(=O)C1CCCCC1)C(=O)[N-]S(C)(=O)=O	REAL250004723149	0	37	-1.0	-44.74	307.57	0.05	-44.69
CC1=CC=C2OC(C(=O)[N-]S(C)(=O)=O)=CC2=C1	REAL250004723150	0	27	-1.0	-51.86	255.36	1.52	-50.34
CS(=O)(=O)[N-]C(=O)C1=CC=CN1CC1=CC=CS1	REAL250004723151	0	29	-1.0	-52.71	273.95	3.81	-48.90
CN1C(C(=O)[N-]S(C)(=O)=O)=CC2=CC=CC=C21	REAL250004723152	0	28	-1.0	-51.22	255.04	2.52	-48.70
CS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC(Cl)=C2)C=C1	REAL250004723153	0	28	-1.0	-58.55	280.85	2.11	-56.44
CCCC(=O)N1CCCC(C(=O)[N-]S(C)(=O)=O)C1	REAL250004723154	0	37	-1.0	-56.32	306.10	1.05	-55.27
CC(CC(=O)[N-]S(C)(=O)=O)C1=CC=C(F)C=C1	REAL250004723155	0	30	-1.0	-44.23	268.12	2.41	-41.82
CCCC(=O)N1CCCC1C(=O)[N-]S(C)(=O)=O	REAL250004723156	0	34	-1.0	-62.30	289.54	1.30	-61.00
COC(=O)COC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723157	0	31	-1.0	-61.68	290.34	1.48	-60.20
CC1=CC=C(C)C(OCCCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004723158	0	40	-1.0	-47.92	341.23	3.74	-44.18
CC(C)(C)C1=NC=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004723159	0	29	-1.0	-49.24	272.68	0.18	-49.06
COC1=CC=C([N+](=O)[O-])C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723160	0	27	-1.0	-61.74	258.45	0.93	-60.81
CS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC(F)=C2)C=C1	REAL250004723161	0	28	-1.0	-59.49	270.52	1.66	-57.83
CC1=C(CC(=O)[N-]S(C)(=O)=O)N=NN1C1=CC=CC=C1	REAL250004723162	0	33	-1.0	-58.00	299.09	1.36	-56.64
COC1=CC=C(N2C=CC(C(=O)[N-]S(C)(=O)=O)=N2)C=C1	REAL250004723163	0	32	-1.0	-58.07	293.59	0.89	-57.18
CC1=CC=CC=C1C1(C(=O)[N-]S(C)(=O)=O)CCOCC1	REAL250004723164	0	38	-1.0	-46.79	296.81	1.60	-45.19
CC1=CC=CC(OCCCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004723165	0	37	-1.0	-47.71	321.15	2.99	-44.72
CS(=O)(=O)[N-]C(=O)COC1=CC=C(C(N)=O)C=C1	REAL250004723166	0	29	-1.0	-53.99	270.24	-2.27	-56.26
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC#N	REAL250004723167	0	26	-1.0	-62.12	253.04	1.65	-60.47
CCOC1=CC=C(Cl)C(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004723168	0	27	-1.0	-50.34	266.91	-1.41	-51.75
CC(C)(C)C(=O)N1CCCC(C(=O)[N-]S(C)(=O)=O)C1	REAL250004723169	0	40	-1.0	-56.53	314.24	0.94	-55.59
COCCN1C=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C21	REAL250004723170	0	35	-1.0	-58.18	314.29	2.13	-56.05
CC(OC1=CC=CC(C#N)=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723171	0	29	-1.0	-51.90	274.25	1.92	-49.98
CS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2O1	REAL250004723172	0	27	-1.0	-52.20	254.76	1.67	-50.53
CS(=O)(=O)[N-]C(=O)CN1C=C(C(N)=O)C2=CC=CC=C21	REAL250004723173	0	32	-1.0	-53.10	295.54	-0.65	-53.75
C=CCOC1=CC=C(Cl)C(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004723174	0	28	-1.0	-50.23	279.82	-0.83	-51.06
CS(=O)(=O)[N-]C(=O)C1=CC=C(OCC2CC2)C=C1	REAL250004723175	0	32	-1.0	-49.87	287.44	2.39	-47.48
CC1=C(C(=O)[N-]S(C)(=O)=O)OC2=C(C)C=CC(C)=C12	REAL250004723176	0	33	-1.0	-53.69	288.68	2.63	-51.06
CCCCCCCCCCCC(=O)[N-]S(C)(=O)=O	REAL250004723177	0	44	-1.0	-46.39	360.35	5.17	-41.22
CCOC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723178	0	31	-1.0	-52.05	281.07	2.13	-49.92
CS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004723179	0	24	-1.0	-50.20	236.20	-1.91	-52.11
CC(C)OC1=CC=C(Cl)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004723180	0	31	-1.0	-54.31	288.32	2.99	-51.32
CC(=O)NC1=CC=C(F)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723181	0	28	-1.0	-66.18	265.43	-0.50	-66.68
CC(=O)NC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1F	REAL250004723182	0	28	-1.0	-59.38	266.48	-0.41	-59.79
COCCOC1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723183	0	32	-1.0	-61.65	287.31	1.11	-60.54
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=C(F)C=C1	REAL250004723184	0	31	-1.0	-52.40	289.75	-0.34	-52.74
CC1=CC=C(C)N1C1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C	REAL250004723185	0	35	-1.0	-52.60	316.31	3.06	-49.54
CCOC1=CC=C(CCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723186	0	34	-1.0	-47.11	299.64	2.17	-44.94
COCCOC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723187	0	32	-1.0	-57.28	289.46	0.06	-57.22
CC1=CC=CC(C2(C(=O)[N-]S(C)(=O)=O)CC2)=C1	REAL250004723188	0	31	-1.0	-49.77	269.43	3.64	-46.13
CC1=C(C(=O)[N-]S(C)(=O)=O)OC2=C(C)C=CC=C12	REAL250004723189	0	30	-1.0	-53.26	273.20	2.15	-51.11
CS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=C(Cl)C=C21	REAL250004723190	0	28	-1.0	-48.78	276.76	3.13	-45.65
CS(=O)(=O)[N-]C(=O)CCC1=CC(F)=CC=C1F	REAL250004723191	0	27	-1.0	-47.17	260.14	2.04	-45.13
CC1=C(C)N(CC(=O)[N-]S(C)(=O)=O)C(=O)S1	REAL250004723192	0	27	-1.0	-53.40	258.91	-0.09	-53.49
CC(C)OC1=CC=C(Cl)C(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004723193	0	30	-1.0	-50.43	287.05	-0.51	-50.94
COCC1=NC(C(=O)[N-]S(C)(=O)=O)=CS1	REAL250004723194	0	24	-1.0	-54.60	245.81	-2.86	-57.46
CC1=CC(C(=O)[N-]S(C)(=O)=O)=CC([N+](=O)[O-])=C1	REAL250004723195	0	26	-1.0	-46.47	254.09	1.89	-44.58
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C2C(=N1)ON=C2C(C)C	REAL250004723196	0	34	-1.0	-44.29	302.63	-0.85	-45.14
COC(=O)NC(CC(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004723197	0	34	-1.0	-43.78	285.48	-2.15	-45.93
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC2=CC=CN=C2)C=C1	REAL250004723198	0	31	-1.0	-51.33	288.00	1.63	-49.70
CS(=O)(=O)[N-]C(=O)C1=CC=C(Br)C(F)=C1	REAL250004723199	0	21	-1.0	-43.49	231.48	1.23	-42.26
COC1=CC=C(C2(C(=O)[N-]S(C)(=O)=O)CCCC2)C=C1	REAL250004723200	0	38	-1.0	-52.82	310.37	2.85	-49.97
CC(OCC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723201	0	31	-1.0	-51.94	281.57	2.13	-49.81
CCS(=O)(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723202	0	30	-1.0	-54.45	286.60	-1.00	-55.45
CC(C)(CC(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723203	0	33	-1.0	-45.08	272.27	2.62	-42.46
C[C@@H](NC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004723204	0	34	-1.0	-44.45	291.81	-1.82	-46.27
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)[N-]S(C)(=O)=O	REAL250004723205	0	38	-1.0	-60.31	316.21	0.82	-59.49
C[C@H](NC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004723206	0	34	-1.0	-44.47	291.81	-1.82	-46.29
CS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2F)N=C1	REAL250004723207	0	28	-1.0	-53.70	269.23	1.82	-51.88
CC(=CC(=O)[N-]S(C)(=O)=O)C1=CC=C(F)C=C1	REAL250004723208	0	28	-1.0	-45.83	263.24	2.48	-43.35
CC(=O)C1=CC=CC(OCCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004723209	0	36	-1.0	-57.30	319.51	1.95	-55.35
CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL250004723210	0	29	-1.0	-57.07	267.93	2.33	-54.74
CC1=NN(C(F)F)C(C)=C1CC(=O)[N-]S(C)(=O)=O	REAL250004723211	0	30	-1.0	-51.98	277.81	-0.01	-51.99
CC(OCC1CCCCO1)C(=O)[N-]S(C)(=O)=O	REAL250004723212	0	35	-1.0	-54.81	296.62	0.43	-54.38
CS(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1Cl	REAL250004723213	0	26	-1.0	-49.63	272.63	1.86	-47.77
CC(C)OC1=CC=CC(CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004723214	0	34	-1.0	-49.87	296.17	1.99	-47.88
CS(=O)(=O)[N-]C(=O)COCCC1=CC=CC=C1	REAL250004723215	0	31	-1.0	-49.70	282.85	2.21	-47.49
CC(OCC1CCCO1)C(=O)[N-]S(C)(=O)=O	REAL250004723216	0	32	-1.0	-56.42	278.74	-0.43	-56.85
CC(C)CC1=NC(C(=O)[N-]S(C)(=O)=O)=CS1	REAL250004723217	0	29	-1.0	-53.40	271.91	0.09	-53.31
CC1=CC=C(CCCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723218	0	36	-1.0	-47.40	312.68	4.19	-43.21
CS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2Cl)N=C1	REAL250004723219	0	28	-1.0	-52.07	276.94	2.36	-49.71
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1[N+](=O)[O-]	REAL250004723220	0	27	-1.0	-54.92	268.92	2.31	-52.61
COC1=CC=C2CC(C(=O)[N-]S(C)(=O)=O)COC2=C1	REAL250004723221	0	33	-1.0	-45.91	287.24	0.30	-45.61
CS(=O)(=O)[N-]C(=O)CCCOC1=CC=C(F)C=C1F	REAL250004723222	0	31	-1.0	-50.26	290.88	1.67	-48.59
CC(C)CN1N=CC2=CC(C(=O)[N-]S(C)(=O)=O)=CN=C21	REAL250004723223	0	35	-1.0	-47.53	308.58	1.60	-45.93
CC1=C(C(=O)[N-]S(C)(=O)=O)SC(C(C)(C)C)=N1	REAL250004723224	0	32	-1.0	-49.11	289.71	0.74	-48.37
CCN1C=C(CC(=O)[N-]S(C)(=O)=O)C2=CC=CC=C21	REAL250004723225	0	34	-1.0	-53.54	303.08	3.83	-49.71
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1=CC=CN=C1	REAL250004723226	0	31	-1.0	-59.27	285.94	2.66	-56.61
CC(=O)CCC1=CC=C(OCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723227	0	36	-1.0	-53.40	323.27	3.07	-50.33
CC1=C2OC(C(=O)[N-]S(C)(=O)=O)=CC2=CC=C1	REAL250004723228	0	27	-1.0	-52.37	255.40	1.50	-50.87
CC(=O)C1=CC=CC(OC(C)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723229	0	33	-1.0	-60.20	293.90	1.92	-58.28
CS(=O)(=O)[N-]C(=O)CC1=CC(Cl)=CC=C1Cl	REAL250004723230	0	24	-1.0	-45.49	257.84	2.09	-43.40
CC1=NN(CC(=O)[N-]S(C)(=O)=O)C(C)=C1Cl	REAL250004723231	0	27	-1.0	-48.96	265.79	0.09	-48.87
CS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)N1C=CC=N1	REAL250004723232	0	31	-1.0	-48.02	283.06	1.62	-46.40
CN(C)C(=O)CN1C=C(C(=O)[N-]S(C)(=O)=O)N=N1	REAL250004723233	0	30	-1.0	-62.34	281.06	-2.80	-65.14
CC1=NC([N+](=O)[O-])=CN1CCC(=O)[N-]S(C)(=O)=O	REAL250004723234	0	29	-1.0	-44.09	279.00	2.15	-41.94
CS(=O)(=O)[N-]C(=O)C1=CN=C(C2=CC=CC=C2)N=C1	REAL250004723235	0	29	-1.0	-47.10	273.85	1.86	-45.24
CN1C(C(=O)[N-]S(C)(=O)=O)=CC=C1C1=CC=C(F)C=C1	REAL250004723236	0	32	-1.0	-50.50	287.39	3.69	-46.81
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCO2	REAL250004723237	0	27	-1.0	-56.97	246.72	0.68	-56.29
CS(=O)(=O)[N-]C(=O)C1=CC(Br)=CS1	REAL250004723238	0	18	-1.0	-47.26	217.15	0.11	-47.15
CC(C)(C)CC(=O)N1CCCC1C(=O)[N-]S(C)(=O)=O	REAL250004723239	0	40	-1.0	-60.68	321.18	2.29	-58.39
COC1=CC=C(CCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723240	0	34	-1.0	-49.13	299.28	2.03	-47.10
CC(CC1=CC=C(F)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723241	0	30	-1.0	-44.97	271.05	2.47	-42.50
CC(CC1=CC=CC(F)=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723242	0	30	-1.0	-46.10	271.06	2.47	-43.63
COC1=CC(Cl)=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723243	0	25	-1.0	-51.49	248.54	1.48	-50.01
CC1=CC=C([N+](=O)[O-])C=C1C(=O)[N-]S(C)(=O)=O	REAL250004723244	0	26	-1.0	-46.39	248.73	1.84	-44.55
CS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2Cl)C=C1	REAL250004723245	0	28	-1.0	-60.28	276.50	2.29	-57.99
CS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1Cl	REAL250004723246	0	31	-1.0	-50.94	294.28	2.10	-48.84
CS(=O)(=O)[N-]C(=O)CCCOCC1=CC=CC=C1	REAL250004723247	0	34	-1.0	-50.05	303.80	2.01	-48.04
CC1=NN(C)C(C(=O)[N-]S(C)(=O)=O)=C1Br	REAL250004723248	0	24	-1.0	-45.81	244.02	-0.11	-45.92
COC1=CC=CC2=C1OCC(C(=O)[N-]S(C)(=O)=O)=C2	REAL250004723249	0	31	-1.0	-53.06	279.55	0.90	-52.16
CS(=O)(=O)[N-]C(=O)C1=C(C2=CC=C(F)C=C2)C=CS1	REAL250004723250	0	28	-1.0	-49.30	276.11	3.10	-46.20
CS(=O)(=O)[N-]C(=O)CN1C=CC2=CC([N+](=O)[O-])=CC=C21	REAL250004723251	0	30	-1.0	-46.08	288.15	3.29	-42.79
CC1=NN(C)C(C)=C1C(C)C(=O)[N-]S(C)(=O)=O	REAL250004723252	0	33	-1.0	-52.24	278.71	0.21	-52.03
COC1=CC(C2(C(=O)[N-]S(C)(=O)=O)CCC2)=CC=C1C	REAL250004723253	0	38	-1.0	-50.51	314.03	3.29	-47.22
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1[N+](=O)[O-]	REAL250004723254	0	27	-1.0	-43.88	259.95	1.29	-42.59
CC1=C(C(=O)[N-]S(C)(=O)=O)NC(C2=CC=CC=C2)=N1	REAL250004723255	0	31	-1.0	-49.65	283.48	1.38	-48.27
CN1C=C(CC(=O)[N-]S(C)(=O)=O)C2=CC=CC=C21	REAL250004723256	0	31	-1.0	-54.14	281.24	2.92	-51.22
CS(=O)(=O)[N-]C(=O)CCNC(=O)OCC(F)(F)F	REAL250004723257	0	28	-1.0	-47.49	279.95	-2.74	-50.23
CC(OC1=CC=C(F)C(F)=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723258	0	28	-1.0	-46.54	266.38	1.62	-44.92
CS(=O)(=O)[N-]C(=O)C1=CC=CN1CC1=CC=NC=C1	REAL250004723259	0	31	-1.0	-50.67	284.08	2.02	-48.65
COCCCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004723260	0	34	-1.0	-46.96	308.63	-1.91	-48.87
CC1(C(=O)[N-]S(C)(=O)=O)CCCC2=CC=CC=C21	REAL250004723261	0	34	-1.0	-48.94	278.04	3.23	-45.71
CC1=CC=C2C(CC(=O)[N-]S(C)(=O)=O)=CNC2=C1	REAL250004723262	0	31	-1.0	-52.80	280.16	1.86	-50.94
CCN1C=C(Br)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004723263	0	25	-1.0	-49.70	251.18	2.01	-47.69
CCC(C)C(=O)N1CCCC(C(=O)[N-]S(C)(=O)=O)C1	REAL250004723264	0	40	-1.0	-55.72	322.22	1.45	-54.27
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCCCC1	REAL250004723265	0	37	-1.0	-52.99	309.14	-0.14	-53.13
CS(=O)(=O)CC1=CC=C(C(=O)[N-]S(C)(=O)=O)O1	REAL250004723266	0	27	-1.0	-65.68	272.46	-3.17	-68.85
CC1=CC([N+](=O)[O-])=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723267	0	26	-1.0	-41.54	248.70	1.85	-39.69
CC(C(=O)[N-]S(C)(=O)=O)C1=C(Cl)C=CC=C1Cl	REAL250004723268	0	27	-1.0	-47.60	265.25	2.33	-45.27
CC(=O)N(CCC(=O)[N-]S(C)(=O)=O)CC1=CC=CC=C1	REAL250004723269	0	37	-1.0	-44.32	322.87	2.43	-41.89
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC1CC1	REAL250004723270	0	32	-1.0	-58.99	285.35	3.46	-55.53
CC1=CC=CC(N2C=C(C(=O)[N-]S(C)(=O)=O)N=N2)=C1	REAL250004723271	0	30	-1.0	-51.62	281.54	0.81	-50.81
CC1=C(CC(=O)[N-]S(C)(=O)=O)N=C(C2=CC=CO2)O1	REAL250004723272	0	30	-1.0	-57.19	286.21	-1.73	-58.92
CS(=O)(=O)[N-]C(=O)CC1=CC=CC(Br)=C1	REAL250004723273	0	24	-1.0	-46.09	248.17	1.76	-44.33
COC1=CC=C(C2(C(=O)[N-]S(C)(=O)=O)CCC2)C=C1	REAL250004723274	0	35	-1.0	-49.97	293.97	2.51	-47.46
CS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)C(Cl)=C1	REAL250004723275	0	27	-1.0	-44.11	280.20	2.92	-41.19
CC1=CC=C(CCC(=O)NCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723276	0	37	-1.0	-44.85	328.65	1.12	-43.73
CS(=O)(=O)[N-]C(=O)C1=CC=NC(OC2=CC=CC=C2)=C1	REAL250004723277	0	31	-1.0	-51.39	291.49	0.92	-50.47
CS(=O)(=O)[N-]C(=O)CCC1=CC=CC(F)=C1F	REAL250004723278	0	27	-1.0	-49.97	260.02	2.04	-47.93
COC1=CC=CC=C1C1(C(=O)[N-]S(C)(=O)=O)CCC1	REAL250004723279	0	35	-1.0	-54.62	297.26	2.07	-52.55
CC1=NN(CCC(=O)[N-]S(C)(=O)=O)C(C)=C1[N+](=O)[O-]	REAL250004723280	0	32	-1.0	-42.92	301.73	0.92	-42.00
COC1=CC=CC=C1C1(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004723281	0	32	-1.0	-54.04	283.73	1.73	-52.31
CS(=O)(=O)[N-]C(=O)C(OC1CCCC1)C1=CC=CC=C1	REAL250004723282	0	38	-1.0	-52.84	324.51	4.14	-48.70
CC(C)(C)C1=NC(C(=O)[N-]S(C)(=O)=O)=CS1	REAL250004723283	0	29	-1.0	-53.85	272.23	-0.06	-53.91
CC(C)(C(=O)[N-]S(C)(=O)=O)N1C=C([N+](=O)[O-])C=N1	REAL250004723284	0	29	-1.0	-44.08	274.76	0.24	-43.84
CC(NC(=O)CC1CCCCC1)C(=O)[N-]S(C)(=O)=O	REAL250004723285	0	40	-1.0	-44.69	326.24	0.76	-43.93
CN1C=C(C(=O)[N-]S(C)(=O)=O)C(C2CCCCC2)=N1	REAL250004723286	0	37	-1.0	-54.08	310.13	2.03	-52.05
CC1=NN(C2=CC=CC(C(=O)[N-]S(C)(=O)=O)=C2)C=C1	REAL250004723287	0	31	-1.0	-62.59	284.76	2.34	-60.25
CS(=O)(=O)[N-]C(=O)CNC(=O)CCC1CCCC1	REAL250004723288	0	37	-1.0	-43.89	312.45	0.06	-43.83
CC1=NN(C2=CC=CC=C2)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004723289	0	31	-1.0	-51.70	282.96	2.23	-49.47
CC(=O)N1C2=CC=CC=C2C[C@H]1C(=O)[N-]S(C)(=O)=O	REAL250004723290	0	32	-1.0	-50.91	281.34	1.41	-49.50
CC(C)(C)C1=NC(CC(=O)[N-]S(C)(=O)=O)=CS1	REAL250004723291	0	32	-1.0	-51.00	293.62	0.64	-50.36
CC(CC(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1F	REAL250004723292	0	30	-1.0	-49.97	266.75	2.38	-47.59
CS(=O)(=O)[N-]C(=O)CN1C2=CC=CC=C2CCCC1=O	REAL250004723293	0	35	-1.0	-56.89	297.01	2.49	-54.40
CC(SC1=CC=C(C#N)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723294	0	29	-1.0	-44.53	284.77	2.47	-42.06
CC1=CC=CC=C1C1(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004723295	0	31	-1.0	-49.84	271.67	2.77	-47.07
CS(=O)(=O)[N-]C(=O)CNC(=O)CC1CCCCC1	REAL250004723296	0	37	-1.0	-44.04	305.68	-0.09	-44.13
CC(C)OC1=CC=CC=C1CC(=O)[N-]S(C)(=O)=O	REAL250004723297	0	34	-1.0	-52.54	294.98	2.05	-50.49
CC1=CC=CC(C2(C(=O)[N-]S(C)(=O)=O)CCCC2)=C1	REAL250004723298	0	37	-1.0	-52.71	303.21	4.20	-48.51
CC1=NOC2=NC(C(C)C)=CC(C(=O)[N-]S(C)(=O)=O)=C12	REAL250004723299	0	34	-1.0	-42.13	294.98	-0.89	-43.02
CC(C)C1=CC=C(C2(C(=O)[N-]S(C)(=O)=O)CCC2)C=C1	REAL250004723300	0	40	-1.0	-49.56	324.70	5.15	-44.41
CC1=NN2C=CC=NC2=C1C(=O)[N-]S(C)(=O)=O	REAL250004723301	0	26	-1.0	-64.68	250.42	-0.08	-64.76
COC1=CC=C(CCCCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723302	0	40	-1.0	-49.66	342.28	3.59	-46.07
CN(C)C(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723303	0	31	-1.0	-53.36	275.59	0.39	-52.97
CCSC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004723304	0	27	-1.0	-46.68	263.68	0.87	-45.81
CS(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004723305	0	29	-1.0	-48.79	252.08	1.46	-47.33
CCC1=CC=C(C(C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723306	0	33	-1.0	-48.79	286.69	3.10	-45.69
CC(CC(=O)[N-]S(C)(=O)=O)NC(=O)C1CCCCC1	REAL250004723307	0	40	-1.0	-51.02	328.50	0.99	-50.03
CC(C)OC1=CC=CC(C=CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004723308	0	35	-1.0	-51.46	306.05	2.50	-48.96
CC1=CC=CC=C1C1=NC(C(=O)[N-]S(C)(=O)=O)=CS1	REAL250004723309	0	30	-1.0	-53.78	290.27	1.92	-51.86
CC(C)(C)C1=CC=C(CCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723310	0	42	-1.0	-48.27	345.98	5.05	-43.22
CC1CC(CC(=O)[N-]S(C)(=O)=O)CC(C)(C)C1	REAL250004723311	0	39	-1.0	-47.34	301.52	2.88	-44.46
COC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1[N+](=O)[O-]	REAL250004723312	0	30	-1.0	-50.55	282.40	1.88	-48.67
CC(=CC(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1Cl	REAL250004723313	0	28	-1.0	-49.50	271.95	2.84	-46.66
COC1=CC=CC=C1C(C)=CC(=O)[N-]S(C)(=O)=O	REAL250004723314	0	32	-1.0	-52.57	285.85	1.76	-50.81
CC(CC(=O)[N-]S(C)(=O)=O)NC(=O)C1CCCC1	REAL250004723315	0	37	-1.0	-51.04	310.37	0.31	-50.73
CC1=C(C(=O)[N-]S(C)(=O)=O)SC(CC(C)C)=N1	REAL250004723316	0	32	-1.0	-48.33	290.74	1.12	-47.21
CC1(C)CCC(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C21	REAL250004723317	0	37	-1.0	-49.65	294.27	4.21	-45.44
CS(=O)(=O)[N-]C(=O)CCC1=NC(C2=NC=CC=N2)=NO1	REAL250004723318	0	30	-1.0	-51.94	289.88	-2.16	-54.10
CS(=O)(=O)[N-]C(=O)CC1=CNC2=CC(Cl)=CC=C12	REAL250004723319	0	28	-1.0	-49.23	275.50	1.70	-47.53
CC(C(=O)[N-]S(C)(=O)=O)C1=CC=C2OCCOC2=C1	REAL250004723320	0	33	-1.0	-49.69	288.28	0.81	-48.88
CS(=O)(=O)[N-]C(=O)CSCC1CCCCO1	REAL250004723321	0	32	-1.0	-50.41	286.09	0.65	-49.76
CN1N=CC(C(=O)[N-]S(C)(=O)=O)=C1C(F)F	REAL250004723322	0	24	-1.0	-49.02	231.34	-1.16	-50.18
CC(=O)NCC(=O)N1CCCC1C(=O)[N-]S(C)(=O)=O	REAL250004723323	0	35	-1.0	-58.97	306.72	-1.83	-60.80
COC(=O)NC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723324	0	29	-1.0	-63.16	271.43	-1.21	-64.37
COC1=CC=CC=C1C(C)CC(=O)[N-]S(C)(=O)=O	REAL250004723325	0	34	-1.0	-50.85	289.61	1.73	-49.12
CC1=CC=C(C(C)(C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723326	0	33	-1.0	-49.76	280.90	2.74	-47.02
CS(=O)(=O)[N-]C(=O)CC(C1=CC=CC=C1)C(F)(F)F	REAL250004723327	0	30	-1.0	-43.18	277.44	2.55	-40.63
CC(NC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004723328	0	34	-1.0	-44.47	291.81	-1.82	-46.29
CC(C)CCC(=O)NCC(=O)[N-]S(C)(=O)=O	REAL250004723329	0	33	-1.0	-43.85	286.40	-1.29	-45.14
CC(C)OC1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723330	0	31	-1.0	-58.19	271.60	2.48	-55.71
CS(=O)(=O)[N-]C(=O)CC1=COC(C2=CC=CS2)=N1	REAL250004723331	0	27	-1.0	-57.71	273.72	-1.32	-59.03
CS(=O)(=O)[N-]C(=O)C1=CC=C(Br)O1	REAL250004723332	0	18	-1.0	-46.31	208.61	-0.81	-47.12
CC(C)SC1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723333	0	31	-1.0	-54.52	277.94	2.90	-51.62
CS(=O)(=O)[N-]C(=O)CCCCCC1=CC=CS1	REAL250004723334	0	33	-1.0	-47.93	303.00	3.38	-44.55
CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004723335	0	23	-1.0	-43.54	239.10	1.29	-42.25
CS(=O)(=O)[N-]C(=O)C1CCCN(C(=O)C2CC2)C1	REAL250004723336	0	35	-1.0	-56.49	294.52	1.02	-55.47
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NN=C2)C=C1	REAL250004723337	0	27	-1.0	-51.68	255.27	3.53	-48.15
CNC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004723338	0	27	-1.0	-46.61	258.33	-2.90	-49.51
COC(=O)C1=CC=C(CCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723339	0	33	-1.0	-47.30	303.09	2.62	-44.68
CC(C)(C(=O)[N-]S(C)(=O)=O)C1=CC=C(F)C=C1	REAL250004723340	0	30	-1.0	-46.44	265.89	2.12	-44.32
CS(=O)(=O)[N-]C(=O)CC1OCCC2=C1SC=C2	REAL250004723341	0	29	-1.0	-51.08	268.59	1.15	-49.93
CC(C)C(CC(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723342	0	36	-1.0	-47.89	299.34	3.42	-44.47
CN(C)C(=O)C1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723343	0	31	-1.0	-62.08	276.62	0.42	-61.66
CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCOC2)S1	REAL250004723344	0	26	-1.0	-51.03	250.28	-0.30	-51.33
CC1=NC(C(=O)[N-]S(C)(=O)=O)=NN1C1=CC=CC=C1	REAL250004723345	0	30	-1.0	-63.32	277.94	1.92	-61.40
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCC2)N=N1	REAL250004723346	0	31	-1.0	-50.77	274.43	-0.93	-51.70
CS(=O)(=O)[N-]C(=O)CN1CC2=CC=CC=C2C1=O	REAL250004723347	0	29	-1.0	-58.99	270.69	0.95	-58.04
CS(=O)(=O)[N-]C(=O)CC1=CSC(C2=NNC=N2)=N1	REAL250004723348	0	26	-1.0	-62.41	267.34	-0.81	-63.22
CCC1=C2NC=C(CC(=O)[N-]S(C)(=O)=O)C2=CC=C1	REAL250004723349	0	34	-1.0	-52.79	301.70	2.61	-50.18
CC1OC2=C(C=CC=C2C(=O)[N-]S(C)(=O)=O)NC1=O	REAL250004723350	0	30	-1.0	-55.27	273.47	-0.45	-55.72
CC1=C(CC(=O)[N-]S(C)(=O)=O)C(=O)N2N=CC=C2N1	REAL250004723351	0	30	-1.0	-70.21	275.08	-0.65	-70.86
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NOC=N2)C=C1	REAL250004723352	0	26	-1.0	-53.49	254.72	-0.84	-54.33
CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C(F)(F)F	REAL250004723353	0	27	-1.0	-49.44	255.90	1.81	-47.63
CCC(CC(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723354	0	33	-1.0	-46.98	282.08	3.00	-43.98
CS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004723355	0	27	-1.0	-54.35	255.56	0.75	-53.60
CCN(CC)C(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723356	0	37	-1.0	-52.25	316.71	2.34	-49.91
CCN(C)C(=O)C1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723357	0	34	-1.0	-64.26	296.62	1.40	-62.86
COC(=O)N(C)CCCC(=O)[N-]S(C)(=O)=O	REAL250004723358	0	31	-1.0	-53.44	279.91	-0.72	-54.16
CS(=O)(=O)[N-]C(=O)C1=C(OC(F)F)C=CS1	REAL250004723359	0	22	-1.0	-54.23	233.66	-0.05	-54.28
CS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC(F)F)=C1	REAL250004723360	0	28	-1.0	-49.66	266.14	0.72	-48.94
CCCC(NC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004723361	0	40	-1.0	-44.33	326.96	-0.55	-44.88
CN1C=C(C2=NC=C(C(=O)[N-]S(C)(=O)=O)S2)C=N1	REAL250004723362	0	27	-1.0	-51.95	275.11	-0.82	-52.77
CSC1=C(C(=O)[N-]S(C)(=O)=O)SC=C1	REAL250004723363	0	22	-1.0	-53.59	232.95	0.47	-53.12
CN(CC(=O)[N-]S(C)(=O)=O)C(=O)OC(C)(C)C	REAL250004723364	0	34	-1.0	-52.97	292.26	0.18	-52.79
COC(=O)CSCCC(=O)[N-]S(C)(=O)=O	REAL250004723365	0	27	-1.0	-46.91	266.86	0.31	-46.60
COC1=CC=CC=C1CC(C)CC(=O)[N-]S(C)(=O)=O	REAL250004723366	0	37	-1.0	-50.33	311.34	2.48	-47.85
CS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CC=C2)C=C1	REAL250004723367	0	32	-1.0	-53.31	293.09	4.12	-49.19
CC(C)COC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723368	0	37	-1.0	-47.49	319.84	2.87	-44.62
CS(=O)(=O)[N-]C(=O)C1=CN=C(C2=CC=CO2)S1	REAL250004723369	0	24	-1.0	-50.25	253.69	-0.50	-50.75
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1CC#N	REAL250004723370	0	29	-1.0	-51.45	276.21	3.17	-48.28
CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Br	REAL250004723371	0	24	-1.0	-47.59	244.60	1.63	-45.96
CC1=C2C(CC(=O)[N-]S(C)(=O)=O)=CNC2=CC=C1	REAL250004723372	0	31	-1.0	-52.74	273.96	1.65	-51.09
CN1N=NC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004723373	0	26	-1.0	-53.26	248.43	-0.98	-54.24
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC(=O)N2	REAL250004723374	0	27	-1.0	-55.21	253.16	-1.10	-56.31
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=N2)C(F)=C1	REAL250004723375	0	28	-1.0	-54.49	267.16	1.94	-52.55
COC(C)(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723376	0	31	-1.0	-50.54	267.45	0.50	-50.04
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(Cl)=C1	REAL250004723377	0	25	-1.0	-49.79	246.42	0.34	-49.45
CC(C)(C)OC(=O)NCCOCC(=O)[N-]S(C)(=O)=O	REAL250004723378	0	38	-1.0	-52.76	327.88	-1.78	-54.54
COC(=O)N[C@H](C(=O)[N-]S(C)(=O)=O)C(C)C	REAL250004723379	0	31	-1.0	-44.10	268.02	-2.43	-46.53
CS(=O)(=O)[N-]C(=O)C1=CC=CC(OC2CCCC2)=C1	REAL250004723380	0	35	-1.0	-54.31	298.56	2.75	-51.56
CCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004723381	0	31	-1.0	-50.94	275.81	1.54	-49.40
CS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C2C1	REAL250004723382	0	34	-1.0	-49.51	285.02	3.52	-45.99
CS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)OC=N1	REAL250004723383	0	27	-1.0	-55.35	258.21	-1.29	-56.64
CC(C)COC1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723384	0	34	-1.0	-58.30	295.28	3.34	-54.96
CCOC1=NC=C(C(=O)[N-]S(C)(=O)=O)C=C1Cl	REAL250004723385	0	27	-1.0	-44.30	269.51	-1.23	-45.53
CCCC(CC1CCCCC1)C(=O)[N-]S(C)(=O)=O	REAL250004723386	0	42	-1.0	-47.96	323.13	4.70	-43.26
CS(=O)(=O)[N-]C(=O)CC1CCCC2=CC=CC=C21	REAL250004723387	0	34	-1.0	-48.20	281.15	3.34	-44.86
CS(=O)(=O)[N-]C(=O)CC1CCC(C2=CC=CC=C2)CC1	REAL250004723388	0	40	-1.0	-47.91	316.94	4.64	-43.27
CN1C=C(C(=O)[N-]S(C)(=O)=O)C(=O)N(C)C1=O	REAL250004723389	0	27	-1.0	-51.43	252.26	-0.93	-52.36
CC(OC1=CC=C(F)C=C1Cl)C(=O)[N-]S(C)(=O)=O	REAL250004723390	0	28	-1.0	-49.34	275.86	2.13	-47.21
COC1=C(OC)C=C2NC(C(=O)[N-]S(C)(=O)=O)=CC2=C1	REAL250004723391	0	33	-1.0	-49.82	296.44	-0.50	-50.32
CS(=O)(=O)[N-]C(=O)CCCN1C=CC=CC1=O	REAL250004723392	0	30	-1.0	-58.45	273.58	1.02	-57.43
CS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=N2)=C1	REAL250004723393	0	28	-1.0	-61.85	262.82	1.75	-60.10
COCCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723394	0	32	-1.0	-52.05	289.39	0.08	-51.97
CS(=O)(=O)[N-]C(=O)C1CCC2(CC1)NC(=O)NC2=O	REAL250004723395	0	33	-1.0	-47.33	284.14	-3.90	-51.23
CC1=CC(OC(F)F)=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004723396	0	25	-1.0	-55.17	255.45	0.74	-54.43
CC(CSC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723397	0	31	-1.0	-46.69	285.48	2.98	-43.71
CCCN(CCC)C(=O)CCCC(=O)[N-]S(C)(=O)=O	REAL250004723398	0	42	-1.0	-57.45	350.52	2.65	-54.80
CC(C)NC(=O)CCCC(=O)[N-]S(C)(=O)=O	REAL250004723399	0	33	-1.0	-57.60	290.09	-1.10	-58.70
CCC(CC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723400	0	33	-1.0	-46.83	280.37	3.69	-43.14
CS(=O)(=O)[N-]C(=O)C1=CSC(C2=COC=C2)=N1	REAL250004723401	0	24	-1.0	-53.96	253.39	-0.80	-54.76
CCCC(CC1CCCC1)C(=O)[N-]S(C)(=O)=O	REAL250004723402	0	39	-1.0	-47.61	306.73	4.12	-43.49
CC1=CC=CC=C1N1C=C(C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004723403	0	31	-1.0	-50.76	280.47	2.60	-48.16
COC(=O)NC(C(=O)[N-]S(C)(=O)=O)C(C)C	REAL250004723404	0	31	-1.0	-43.37	265.25	-2.12	-45.49
COC1=CC=CC=C1CC(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004723405	0	37	-1.0	-51.61	304.76	2.32	-49.29
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC2=CC=CC=C2)N=C1	REAL250004723406	0	31	-1.0	-47.81	291.24	0.91	-46.90
CC(C)C(=O)N1CCCCC1C(=O)[N-]S(C)(=O)=O	REAL250004723407	0	37	-1.0	-64.59	295.85	1.69	-62.90
CN1C(=O)NC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004723408	0	28	-1.0	-50.58	261.98	-0.56	-51.14
CC(C)C(C(=O)[N-]S(C)(=O)=O)N1CCCC1=O	REAL250004723409	0	34	-1.0	-59.84	281.98	2.40	-57.44
CCCN(C)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723410	0	35	-1.0	-53.25	298.83	2.69	-50.56
CC1=NN=C2C=CC(C(=O)[N-]S(C)(=O)=O)=CN12	REAL250004723411	0	26	-1.0	-44.93	247.36	1.68	-43.25
CC(C)(CCCC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723412	0	39	-1.0	-48.43	324.43	4.42	-44.01
CS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004723413	0	26	-1.0	-56.32	241.20	0.85	-55.47
CCC(=O)N1CCCCC1C(=O)[N-]S(C)(=O)=O	REAL250004723414	0	34	-1.0	-64.24	279.39	1.30	-62.94
CC(C)(C(=O)[N-]S(C)(=O)=O)C1=CC=CC(Cl)=C1	REAL250004723415	0	30	-1.0	-49.33	276.22	2.56	-46.77
CCN(CC(=O)[N-]S(C)(=O)=O)C(=O)OC(C)(C)C	REAL250004723416	0	37	-1.0	-53.22	308.87	1.08	-52.14
COC1=CC=C2SC(C(=O)[N-]S(C)(=O)=O)=C(C)C2=C1	REAL250004723417	0	31	-1.0	-51.13	286.82	1.76	-49.37
CS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004723418	0	29	-1.0	-47.74	268.51	1.77	-45.97
CSC1=NC(C(=O)[N-]S(C)(=O)=O)=C2C=CC=CN12	REAL250004723419	0	28	-1.0	-62.16	273.88	1.88	-60.28
CC1=CC=C([N+](=O)[O-])C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723420	0	26	-1.0	-60.56	250.20	2.70	-57.86
CC(C)C(CC1CCCCC1)C(=O)[N-]S(C)(=O)=O	REAL250004723421	0	42	-1.0	-47.24	317.14	4.23	-43.01
CCN1N=C(C)C(C(=O)[N-]S(C)(=O)=O)=C1Cl	REAL250004723422	0	27	-1.0	-49.26	268.54	0.00	-49.26
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)N1	REAL250004723423	0	29	-1.0	-51.41	269.03	1.71	-49.70
CS(=O)(=O)[N-]C(=O)C1CC1C1=C(F)C=CC=C1F	REAL250004723424	0	28	-1.0	-47.93	259.17	2.41	-45.52
CC(CC(=O)[N-]S(C)(=O)=O)C1=CC=CC(F)=C1	REAL250004723425	0	30	-1.0	-46.12	268.12	2.41	-43.71
CCC(CC1CCCCC1)C(=O)[N-]S(C)(=O)=O	REAL250004723426	0	39	-1.0	-47.03	302.09	3.87	-43.16
CC(=CC(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1C	REAL250004723427	0	31	-1.0	-48.70	274.35	2.96	-45.74
CS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004723428	0	31	-1.0	-47.51	268.32	2.88	-44.63
CC1=CC=CC=C1C(C)CC(=O)[N-]S(C)(=O)=O	REAL250004723429	0	33	-1.0	-46.53	279.15	2.89	-43.64
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CCC1	REAL250004723430	0	32	-1.0	-59.14	280.25	3.23	-55.91
CS(=O)(=O)[N-]C(=O)C1CSC2=CC=CC=C21	REAL250004723431	0	26	-1.0	-49.00	249.56	1.92	-47.08
CC(C)(OC1=CC=CC(Cl)=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723432	0	31	-1.0	-45.36	281.07	2.26	-43.10
CS(=O)(=O)[N-]C(=O)CC1=CC=C(OCC#N)C=C1	REAL250004723433	0	29	-1.0	-50.32	277.59	1.15	-49.17
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CCCC1	REAL250004723434	0	35	-1.0	-59.01	297.38	3.84	-55.17
CS(=O)(=O)[N-]C(=O)CN1C(=O)CCC2=CC=CC=C21	REAL250004723435	0	32	-1.0	-57.25	282.03	1.85	-55.40
CS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC2=CC=CC=C21	REAL250004723436	0	34	-1.0	-50.29	289.42	4.47	-45.82
CS(=O)(=O)[N-]C(=O)CCCCOC1=CC=CC(C#N)=C1	REAL250004723437	0	35	-1.0	-47.73	320.59	2.71	-45.02
CS(=O)(=O)[N-]C(=O)C1=CC=C2NC(C(F)F)=NC2=C1	REAL250004723438	0	27	-1.0	-53.52	265.25	0.22	-53.30
COC1=CC=C(C(C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723439	0	31	-1.0	-48.90	273.29	0.96	-47.94
CC1=NC=C(C(=O)[N-]S(C)(=O)=O)C(C(C)C)=N1	REAL250004723440	0	31	-1.0	-44.69	271.67	0.58	-44.11
CCC(SC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723441	0	31	-1.0	-48.61	283.33	2.77	-45.84
CC1=CC=C(C2=C(C(=O)[N-]S(C)(=O)=O)N=CO2)C=C1	REAL250004723442	0	30	-1.0	-55.87	279.56	-0.61	-56.48
CS(=O)(=O)[N-]C(=O)C1CC12CCOC1=CC=CC=C12	REAL250004723443	0	33	-1.0	-50.20	276.16	2.23	-47.97
CS(=O)(=O)[N-]C(=O)C1=CN(C2CCCCC2)N=C1	REAL250004723444	0	34	-1.0	-49.74	290.69	1.50	-48.24
CNC(=O)C1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723445	0	28	-1.0	-63.16	260.93	-1.15	-64.31
CC1=C(C)N(CCC(=O)[N-]S(C)(=O)=O)C(=O)S1	REAL250004723446	0	30	-1.0	-50.56	279.00	0.32	-50.24
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CC1	REAL250004723447	0	28	-1.0	-46.59	254.42	3.04	-43.55
CS(=O)(=O)[N-]C(=O)CCC1=CC(Cl)=CS1	REAL250004723448	0	24	-1.0	-44.09	255.38	1.55	-42.54
CC(C)=CCOC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723449	0	35	-1.0	-54.72	308.22	2.82	-51.90
CS(=O)(=O)[N-]C(=O)C1=CC=CC(OC2=NC=CS2)=C1	REAL250004723450	0	28	-1.0	-54.35	279.68	-0.71	-55.06
CS(=O)(=O)[N-]C(=O)C1=CC=CC(OC2=CN=CC=N2)=C1	REAL250004723451	0	30	-1.0	-56.00	285.91	-0.94	-56.94
CS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=C(F)C=C12	REAL250004723452	0	28	-1.0	-52.81	265.29	1.26	-51.55
CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)N2CCCC2)=N1	REAL250004723453	0	34	-1.0	-50.40	301.16	0.59	-49.81
CC(C)C1=NN(C)C(Cl)=C1C(=O)[N-]S(C)(=O)=O	REAL250004723454	0	30	-1.0	-50.71	288.45	0.41	-50.30
CS(=O)(=O)[N-]C(=O)CC1OCCC2=CC=CC=C21	REAL250004723455	0	32	-1.0	-52.06	275.40	1.99	-50.07
COC1=NC(C(=O)[N-]S(C)(=O)=O)=CC2=CC=CC=C21	REAL250004723456	0	30	-1.0	-55.39	277.74	-0.49	-55.88
CS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=N2)=N1	REAL250004723457	0	27	-1.0	-52.17	261.04	0.94	-51.23
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CC1	REAL250004723458	0	28	-1.0	-54.98	260.93	2.45	-52.53
COC1=CC=C(COCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723459	0	35	-1.0	-46.82	311.81	0.54	-46.28
CNC1=CC(C(=O)[N-]S(C)(=O)=O)=CC(Cl)=N1	REAL250004723460	0	25	-1.0	-45.65	251.54	-1.15	-46.80
CC(C)(C)OC(=O)N1CCC(C(=O)[N-]S(C)(=O)=O)C1	REAL250004723461	0	38	-1.0	-49.18	316.61	0.50	-48.68
CS(=O)(=O)[N-]C(=O)C1=CSC(NC2=CC=CC=N2)=N1	REAL250004723462	0	28	-1.0	-57.39	277.88	0.94	-56.45
CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC([N+](=O)[O-])=C1	REAL250004723463	0	23	-1.0	-44.15	249.42	1.73	-42.42
CC1=CC=C(N(C)C(C)C)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723464	0	38	-1.0	-54.05	314.87	3.00	-51.05
CS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=C(F)C=C2)N=C1	REAL250004723465	0	27	-1.0	-47.09	268.15	0.13	-46.96
CC(C)C1=CC=C(C(C)CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723466	0	39	-1.0	-46.17	321.95	4.29	-41.88
CC(CC1=CC=CC=C1F)C(=O)[N-]S(C)(=O)=O	REAL250004723467	0	30	-1.0	-50.95	271.36	2.46	-48.49
CS(=O)(=O)[N-]C(=O)C1=COC(C2=CC=CC=C2)=N1	REAL250004723468	0	27	-1.0	-52.86	262.94	-1.17	-54.03
CC(C)CC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723469	0	36	-1.0	-48.72	302.04	3.61	-45.11
CSC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723470	0	28	-1.0	-50.83	266.66	2.11	-48.72
CN(C)C(=O)NC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723471	0	33	-1.0	-68.61	292.72	0.32	-68.29
CS(=O)(=O)[N-]C(=O)CC1=CSC(C2=COC=C2)=N1	REAL250004723472	0	27	-1.0	-54.18	273.64	0.11	-54.07
CC(C)C(CC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723473	0	36	-1.0	-50.89	300.52	3.53	-47.36
CS(=O)(=O)[N-]C(=O)CCC1=NC(C2=COC=C2)=NO1	REAL250004723474	0	29	-1.0	-46.13	281.12	-1.45	-47.58
CS(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CC=N2)=C1	REAL250004723475	0	27	-1.0	-55.46	260.37	1.06	-54.40
CS(=O)(=O)[N-]C(=O)C1CC2COCC(C1)C2=O	REAL250004723476	0	31	-1.0	-45.64	255.83	0.05	-45.59
CC(C)(CC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723477	0	33	-1.0	-47.93	279.87	2.75	-45.18
CS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=C(Cl)C=C12	REAL250004723478	0	28	-1.0	-51.54	275.59	1.71	-49.83
CCC1=NC(C(=O)[N-]S(C)(=O)=O)=NN1C1=CC=CC=C1	REAL250004723479	0	33	-1.0	-62.82	299.88	2.51	-60.31
CS(=O)(=O)[N-]C(=O)CCCC1=NC(C2CC2)=NO1	REAL250004723480	0	32	-1.0	-51.08	292.73	-0.16	-51.24
CC1=CSC(C2=CC=CC(C(=O)[N-]S(C)(=O)=O)=C2)=N1	REAL250004723481	0	30	-1.0	-51.50	290.73	2.04	-49.46
CC(C)(C)OC(=O)NC(C)(C)CC(=O)[N-]S(C)(=O)=O	REAL250004723482	0	40	-1.0	-45.70	317.88	-1.05	-46.75
CC(C)(C(=O)[N-]S(C)(=O)=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004723483	0	32	-1.0	-45.24	287.72	2.72	-42.52
CS(=O)(=O)[N-]C(=O)C1=CC=NC(N2CCCCC2)=N1	REAL250004723484	0	34	-1.0	-50.48	292.75	1.34	-49.14
CC1=NOC(C)=C1CC(C)C(=O)[N-]S(C)(=O)=O	REAL250004723485	0	32	-1.0	-45.02	276.80	0.97	-44.05
CC1=C(C(=O)[N-]S(C)(=O)=O)N=C(C2=CC=CC=C2F)O1	REAL250004723486	0	30	-1.0	-54.59	285.40	-0.32	-54.91
CC(CCC1=CC=CC(F)=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723487	0	33	-1.0	-49.10	293.36	3.31	-45.79
CS(=O)(=O)[N-]C(=O)CCN1C=C([N+](=O)[O-])C=N1	REAL250004723488	0	26	-1.0	-43.34	259.44	-0.16	-43.50
CS(=O)(=O)[N-]C(=O)CC1C(=O)NC2=CC=CC=C21	REAL250004723489	0	29	-1.0	-57.70	264.12	0.66	-57.04
CCCN(CC)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723490	0	38	-1.0	-53.26	320.89	3.62	-49.64
CN1C=CC2=C(C(=O)[N-]S(C)(=O)=O)C=CC=C21	REAL250004723491	0	28	-1.0	-60.56	256.01	2.28	-58.28
CS(=O)(=O)[N-]C(=O)C1=CSC(C2=CN=CC=N2)=N1	REAL250004723492	0	25	-1.0	-57.71	260.58	-2.53	-60.24
CCCNC(=O)CCCC(=O)[N-]S(C)(=O)=O	REAL250004723493	0	33	-1.0	-57.46	290.96	-1.13	-58.59
CS(=O)(=O)[N-]C(=O)C1=CC=CC(NC2=CC=CC=C2)=C1	REAL250004723494	0	33	-1.0	-55.98	295.85	2.89	-53.09
CS(=O)(=O)[N-]C(=O)C1=CNC(Br)=C1	REAL250004723495	0	19	-1.0	-49.37	212.83	-1.16	-50.53
CC1=NC(C(=O)[N-]S(C)(=O)=O)=C2C=CC=CN12	REAL250004723496	0	27	-1.0	-66.00	252.48	1.50	-64.50
CSC1=CC=C(OC(C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723497	0	32	-1.0	-50.13	293.84	2.52	-47.61
CCCNC(=O)C1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723498	0	34	-1.0	-62.35	303.92	0.46	-61.89
CCN1C=C(C(=O)[N-]S(C)(=O)=O)C(C(C)C)=N1	REAL250004723499	0	33	-1.0	-52.69	290.03	0.99	-51.70
CS(=O)(=O)[N-]C(=O)CCCOC1=CC=CN=C1	REAL250004723500	0	30	-1.0	-49.40	273.12	-0.24	-49.64
CCC1=CC=C(C(C)CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723501	0	36	-1.0	-46.26	304.61	3.80	-42.46
CCC(CC(=O)[N-]S(C)(=O)=O)C1=CC=C(C)C=C1	REAL250004723502	0	36	-1.0	-46.91	303.50	3.67	-43.24
CS(=O)(=O)[N-]C(=O)C1=CC=NC(OCC(F)(F)F)=C1	REAL250004723503	0	27	-1.0	-48.93	273.29	-1.33	-50.26
COCC(=O)N[C@H](C(=O)[N-]S(C)(=O)=O)C(C)C	REAL250004723504	0	34	-1.0	-45.54	287.44	-1.43	-46.97
CC(C)=CCSC1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723505	0	35	-1.0	-54.66	313.60	4.37	-50.29
CC1=C2NC=C(CC(=O)[N-]S(C)(=O)=O)C2=CC=C1	REAL250004723506	0	31	-1.0	-53.04	280.02	1.85	-51.19
CC(C)CCN1C=C(C(=O)[N-]S(C)(=O)=O)N=N1	REAL250004723507	0	32	-1.0	-50.68	285.99	-0.33	-51.01
CS(=O)(=O)[N-]C(=O)CCN1C(=O)CCC2=CC=CC=C21	REAL250004723508	0	35	-1.0	-54.74	303.06	2.29	-52.45
CC1=C2NC=C(CCC(=O)[N-]S(C)(=O)=O)C2=CC=C1	REAL250004723509	0	34	-1.0	-51.09	301.42	2.65	-48.44
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CCCCC1	REAL250004723510	0	38	-1.0	-58.95	313.23	4.40	-54.55
CCCCCCCCOCC(=O)[N-]S(C)(=O)=O	REAL250004723511	0	39	-1.0	-49.32	330.43	3.09	-46.23
CS(=O)(=O)[N-]C(=O)C1=C(CCC(F)(F)F)OC=N1	REAL250004723512	0	26	-1.0	-50.55	260.86	-2.28	-52.83
CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(Br)=C1	REAL250004723513	0	21	-1.0	-43.58	231.48	1.22	-42.36
CC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC(Cl)=C1	REAL250004723514	0	27	-1.0	-44.98	260.54	2.18	-42.80
CC1=NC(C2=CC=CC(C(=O)[N-]S(C)(=O)=O)=C2)=CS1	REAL250004723515	0	30	-1.0	-60.57	289.01	1.99	-58.58
CS(=O)(=O)[N-]C(=O)C1=CN(CC2=CC=CC=N2)N=N1	REAL250004723516	0	29	-1.0	-56.97	279.99	-1.19	-58.16
CC(CCC1=CC=CC=C1F)C(=O)[N-]S(C)(=O)=O	REAL250004723517	0	33	-1.0	-50.85	292.51	3.27	-47.58
CC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1C(F)(F)F	REAL250004723518	0	30	-1.0	-48.08	276.63	2.46	-45.62
CCCCCCC(C)(CC)C(=O)[N-]S(C)(=O)=O	REAL250004723519	0	41	-1.0	-48.72	323.45	3.43	-45.29
CC(C(=O)[N-]S(C)(=O)=O)C1=CC=C(F)C=C1F	REAL250004723520	0	27	-1.0	-43.62	255.24	1.75	-41.87
CC(C(=O)[N-]S(C)(=O)=O)C1=CC=C(F)C(F)=C1	REAL250004723521	0	27	-1.0	-42.72	256.50	1.78	-40.94
CC(C)(C)C(=O)N1CCOC(C(=O)[N-]S(C)(=O)=O)C1	REAL250004723522	0	38	-1.0	-55.38	307.18	-0.31	-55.69
CCC1=CC=C(C2=CC=C(C(=O)[N-]S(C)(=O)=O)O2)C=C1	REAL250004723523	0	34	-1.0	-52.34	309.27	3.65	-48.69
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CCC2)C=C1	REAL250004723524	0	32	-1.0	-49.86	282.38	2.16	-47.70
CC1=CC=C(Br)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004723525	0	24	-1.0	-47.01	241.82	1.79	-45.22
CC(C)(C(=O)[N-]S(C)(=O)=O)C1=CC2=CC=CC=C2C=C1	REAL250004723526	0	36	-1.0	-52.45	305.28	4.32	-48.13
CN1C=C(C=CC(=O)[N-]S(C)(=O)=O)C2=CC=CC=C21	REAL250004723527	0	32	-1.0	-56.80	291.65	3.42	-53.38
CS(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004723528	0	23	-1.0	-49.17	236.16	0.01	-49.16
CS(=O)(=O)[N-]C(=O)C1CCSC2=CC=CC=C21	REAL250004723529	0	29	-1.0	-49.37	265.53	2.28	-47.09
CS(=O)(=O)[N-]C(=O)CC1=NN(C2=CC=C(F)C=C2)C=C1	REAL250004723530	0	31	-1.0	-56.77	291.33	2.39	-54.38
CCOC1=C(F)C=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723531	0	28	-1.0	-53.10	261.74	1.99	-51.11
CN1C(C(=O)[N-]S(C)(=O)=O)=CC=C1C1=CC=CC=C1	REAL250004723532	0	32	-1.0	-52.34	281.04	3.63	-48.71
CC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1N1C=NC=N1	REAL250004723533	0	30	-1.0	-50.23	278.73	4.10	-46.13
CC1=CC(N2C=NC=N2)=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723534	0	30	-1.0	-50.39	273.67	3.70	-46.69
CS(=O)(=O)[N-]C(=O)C1CC12CCC1=CC=CC=C12	REAL250004723535	0	32	-1.0	-49.53	280.94	3.49	-46.04
CC(C(=O)[N-]S(C)(=O)=O)N1N=NC(C2=CC=CC=C2)=N1	REAL250004723536	0	32	-1.0	-52.69	298.10	0.80	-51.89
COCCCOC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723537	0	35	-1.0	-56.21	311.00	0.66	-55.55
CC1=NN(C)C(C)=C1CC(C)C(=O)[N-]S(C)(=O)=O	REAL250004723538	0	36	-1.0	-49.15	302.25	1.00	-48.15
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CCOCC2)C=C1	REAL250004723539	0	36	-1.0	-50.48	306.28	0.95	-49.53
CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Cl	REAL250004723540	0	21	-1.0	-50.21	222.89	1.08	-49.13
CS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=CSC=N2)=C1	REAL250004723541	0	27	-1.0	-60.67	267.01	1.27	-59.40
CC1=C(C(=O)[N-]S(C)(=O)=O)SC(C2CCCC2)=N1	REAL250004723542	0	33	-1.0	-48.48	293.44	1.47	-47.01
CS(=O)(=O)[N-]C(=O)C1CC12CCCC1=CC=CC=C12	REAL250004723543	0	35	-1.0	-49.36	290.25	3.96	-45.40
COC1=CC(Cl)=C(Cl)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004723544	0	25	-1.0	-48.60	263.67	1.93	-46.67
CC(C)C(C(=O)[N-]S(C)(=O)=O)C1=CC=CC(Cl)=C1	REAL250004723545	0	33	-1.0	-44.55	295.05	4.00	-40.55
COC1=CC=C(C(C)C(=O)[N-]S(C)(=O)=O)C=C1OC	REAL250004723546	0	35	-1.0	-49.42	302.52	0.85	-48.57
CS(=O)(=O)[N-]C(=O)CC1=CC=C(NC(=O)C2CC2)C=C1	REAL250004723547	0	35	-1.0	-53.07	313.79	1.63	-51.44
CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1OC(F)F	REAL250004723548	0	25	-1.0	-48.94	247.97	1.30	-47.64
CS(=O)(=O)[N-]C(=O)CCC1=NN=CN1C1=CC=CC=C1	REAL250004723549	0	33	-1.0	-50.78	299.74	4.16	-46.62
CS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC(F)=C1F	REAL250004723550	0	28	-1.0	-56.26	266.61	2.59	-53.67
CC(C)C(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723551	0	33	-1.0	-47.88	278.33	3.50	-44.38
CS(=O)(=O)[N-]C(=O)CCCCC1=CC=C(Cl)C=C1	REAL250004723552	0	33	-1.0	-46.25	308.01	4.03	-42.22
CCCOC1=CC=C(CCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723553	0	37	-1.0	-46.90	321.14	2.97	-43.93
CCC(OC1=CC=CC(C)=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723554	0	34	-1.0	-52.29	289.78	2.75	-49.54
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CN1C=NC=N1	REAL250004723555	0	30	-1.0	-57.48	272.67	3.78	-53.70
CC(C)(OC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723556	0	31	-1.0	-49.39	264.08	1.74	-47.65
CS(=O)(=O)[N-]C(=O)C1CCC(C2=CC=CC=C2)CC1	REAL250004723557	0	37	-1.0	-51.49	299.75	3.96	-47.53
C#CCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723558	0	27	-1.0	-51.75	261.55	1.35	-50.40
CC(C)CC(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004723559	0	33	-1.0	-53.11	286.19	-1.35	-54.46
CC(CSC(F)(F)F)C(=O)[N-]S(C)(=O)=O	REAL250004723560	0	24	-1.0	-41.89	249.74	0.56	-41.33
CS(=O)(=O)[N-]C(=O)C1SCCC2=CC=CC=C21	REAL250004723561	0	29	-1.0	-54.67	264.65	2.41	-52.26
CN1C=C(C2=CC=CC(C(=O)[N-]S(C)(=O)=O)=C2)C=N1	REAL250004723562	0	31	-1.0	-59.52	284.57	1.86	-57.66
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004723563	0	26	-1.0	-54.83	240.30	0.99	-53.84
CC1=CC=C2C(CCC(=O)[N-]S(C)(=O)=O)=CNC2=C1	REAL250004723564	0	34	-1.0	-50.91	301.56	2.66	-48.25
CCOC(C)C1=NC=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004723565	0	30	-1.0	-49.24	288.31	-0.92	-50.16
CC1=C(Br)C=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723566	0	24	-1.0	-47.81	238.40	1.71	-46.10
CCC(OC1CCCC(C)C1)C(=O)[N-]S(C)(=O)=O	REAL250004723567	0	40	-1.0	-53.11	316.90	3.02	-50.09
CC(CCOC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723568	0	34	-1.0	-49.92	295.42	2.06	-47.86
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1Br	REAL250004723569	0	24	-1.0	-50.23	243.95	1.74	-48.49
CCC(C)OC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723570	0	34	-1.0	-50.30	294.44	2.23	-48.07
CS(=O)(=O)[N-]C(=O)C1CCN(C2=CN=CC=N2)CC1	REAL250004723571	0	34	-1.0	-49.53	290.00	-0.87	-50.40
CS(=O)(=O)CC1(CC(=O)[N-]S(C)(=O)=O)CC1	REAL250004723572	0	30	-1.0	-49.51	275.42	-2.24	-51.75
CC(CN(C)C(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004723573	0	40	-1.0	-48.65	327.31	1.00	-47.65
CC1=NC(CCCC(=O)[N-]S(C)(=O)=O)=CS1	REAL250004723574	0	29	-1.0	-52.54	276.03	0.45	-52.09
CC1C(=O)NC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C2N1C	REAL250004723575	0	34	-1.0	-50.21	294.30	-1.72	-51.93
CS(=O)(=O)[N-]C(=O)CC1=COC2=CC(F)=CC=C12	REAL250004723576	0	27	-1.0	-46.87	261.12	1.57	-45.30
CC(C(=O)[N-]S(C)(=O)=O)C1=CC=C(Cl)S1	REAL250004723577	0	24	-1.0	-45.33	252.81	1.49	-43.84
CCC1=CC=C(C(C)(C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723578	0	36	-1.0	-49.30	302.39	3.49	-45.81
CS(=O)(=O)[N-]C(=O)C1CC(OCC2=CC=CC=C2)C1	REAL250004723579	0	35	-1.0	-47.23	308.25	2.41	-44.82
CC(C(=O)[N-]S(C)(=O)=O)C1=CC=C(Cl)C(Cl)=C1	REAL250004723580	0	27	-1.0	-42.78	275.72	2.62	-40.16
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=C2)N=C1	REAL250004723581	0	28	-1.0	-46.96	262.55	2.63	-44.33
CC1=CC(CCCC(=O)[N-]S(C)(=O)=O)=C(C)S1	REAL250004723582	0	33	-1.0	-47.80	299.49	3.13	-44.67
CC(C(=O)[N-]S(C)(=O)=O)C1=CC2=CC=CC=C2C=C1	REAL250004723583	0	33	-1.0	-49.85	289.71	3.90	-45.95
CCC(OC1=CC=CC=C1F)C(=O)[N-]S(C)(=O)=O	REAL250004723584	0	31	-1.0	-56.38	274.74	2.20	-54.18
CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OCC(F)(F)F	REAL250004723585	0	27	-1.0	-62.39	269.27	0.43	-61.96
CN1N=CC2=CC(C(=O)[N-]S(C)(=O)=O)=CN=C21	REAL250004723586	0	26	-1.0	-47.50	248.97	-0.30	-47.80
CS(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004723587	0	32	-1.0	-45.11	275.49	-1.52	-46.63
CC(C)(C)C(=O)N1CSCC1C(=O)[N-]S(C)(=O)=O	REAL250004723588	0	35	-1.0	-56.65	295.06	1.05	-55.60
CCCCC(=O)N1CSCC1C(=O)[N-]S(C)(=O)=O	REAL250004723589	0	35	-1.0	-58.44	308.76	1.84	-56.60
COC1=CC=CC(C(C)CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004723590	0	34	-1.0	-48.34	291.21	1.63	-46.71
CC(C(=O)[N-]S(C)(=O)=O)C1=CC2=CC=CC=C2O1	REAL250004723591	0	30	-1.0	-54.38	274.78	2.79	-51.59
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC2=CC=CC=C2)O1	REAL250004723592	0	29	-1.0	-50.49	279.79	2.52	-47.97
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NC2=CC=CC=C21	REAL250004723593	0	29	-1.0	-49.66	258.25	1.45	-48.21
CC1=C(Br)SC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723594	0	21	-1.0	-46.18	236.78	0.81	-45.37
CC(CC(=O)[N-]S(C)(=O)=O)C(=O)C1=CC=CC(F)=C1	REAL250004723595	0	32	-1.0	-45.53	290.53	2.31	-43.22
COC(=O)C1CCCC(C(=O)[N-]S(C)(=O)=O)C1	REAL250004723596	0	33	-1.0	-54.27	283.68	1.33	-52.94
CC1=NOC(C(F)F)=C1C(=O)[N-]S(C)(=O)=O	REAL250004723597	0	23	-1.0	-49.35	238.80	-0.40	-49.75
CCC(OC1=CC=CC=C1Cl)C(=O)[N-]S(C)(=O)=O	REAL250004723598	0	31	-1.0	-53.42	284.54	2.67	-50.75
CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)C2=CNC=C2)C=C1	REAL250004723599	0	31	-1.0	-54.64	286.85	1.78	-52.86
CS(=O)(=O)[N-]C(=O)C1=C(Br)C=CO1	REAL250004723600	0	18	-1.0	-49.16	205.57	-0.96	-50.12
CC1=C(C(=O)[N-]S(C)(=O)=O)N=C(C2=CN(C)N=C2)O1	REAL250004723601	0	30	-1.0	-52.86	284.55	-2.68	-55.54
CC(C)C1=NN=C(CCC(=O)[N-]S(C)(=O)=O)O1	REAL250004723602	0	31	-1.0	-46.60	282.69	-3.77	-50.37
CCC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1[N+](=O)[O-]	REAL250004723603	0	29	-1.0	-52.17	266.79	2.40	-49.77
CC1=CC=C(OCCCC(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004723604	0	37	-1.0	-49.99	316.65	2.75	-47.24
COCCCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723605	0	35	-1.0	-50.98	310.93	0.68	-50.30
CSCC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1F	REAL250004723606	0	28	-1.0	-48.40	275.91	2.47	-45.93
COC1=CC=C(C(C)CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723607	0	34	-1.0	-46.58	291.20	1.64	-44.94
CCSC1=CC=C(Cl)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004723608	0	28	-1.0	-49.91	278.39	2.88	-47.03
CS(=O)(=O)[N-]C(=O)C1=CC=CC(SCC#N)=C1	REAL250004723609	0	26	-1.0	-58.04	265.50	2.16	-55.88
CS(=O)(=O)[N-]C(=O)C1=NC2=CC(Cl)=CC=C2C=C1	REAL250004723610	0	26	-1.0	-53.46	263.30	1.32	-52.14
CC(C)(C)OC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723611	0	34	-1.0	-50.28	284.78	1.71	-48.57
CC1=CC=C(CCCC(=O)[N-]S(C)(=O)=O)S1	REAL250004723612	0	30	-1.0	-48.09	281.88	2.62	-45.47
CS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC(Cl)=C2)C=N1	REAL250004723613	0	28	-1.0	-54.87	279.34	3.19	-51.68
CC(=CC(=O)[N-]S(C)(=O)=O)C1=CC=CC(Cl)=C1	REAL250004723614	0	28	-1.0	-47.16	273.62	2.93	-44.23
CS(=O)(=O)[N-]C(=O)C1=CC(OC2=CC=CC=C2)=CC=N1	REAL250004723615	0	31	-1.0	-54.49	289.71	1.53	-52.96
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004723616	0	40	-1.0	-43.77	320.13	-0.10	-43.87
CC1=NC(C2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2)=NN1	REAL250004723617	0	30	-1.0	-53.96	281.53	1.30	-52.66
CC1=CC=C2NC=C(CCC(=O)[N-]S(C)(=O)=O)C2=C1	REAL250004723618	0	34	-1.0	-51.39	301.56	2.68	-48.71
CS(=O)(=O)[N-]C(=O)C=CSCC1=CC=CO1	REAL250004723619	0	26	-1.0	-49.57	264.64	1.09	-48.48
COC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C(Cl)=C1	REAL250004723620	0	28	-1.0	-48.12	270.60	0.87	-47.25
CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1OC(F)F	REAL250004723621	0	25	-1.0	-49.49	258.30	1.74	-47.75
COC1=CC=C(C2=NNC(C(=O)[N-]S(C)(=O)=O)=C2)C=C1	REAL250004723622	0	32	-1.0	-46.98	294.75	-0.28	-47.26
CN1N=C2CCCCC2=C1C(=O)[N-]S(C)(=O)=O	REAL250004723623	0	31	-1.0	-49.94	264.67	1.11	-48.83
CS(=O)(=O)[N-]C(=O)COCC=CC1=CC=CC=C1	REAL250004723624	0	32	-1.0	-51.72	292.49	2.70	-49.02
CC1=NC(C2=CC=CC=C2)=NC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723625	0	32	-1.0	-46.00	290.31	2.44	-43.56
CCC(C)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723626	0	33	-1.0	-51.05	283.10	3.13	-47.92
CS(=O)(=O)[N-]C(=O)CCC1=CC=CC([N+](=O)[O-])=C1	REAL250004723627	0	29	-1.0	-48.59	276.50	2.62	-45.97
CS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004723628	0	21	-1.0	-53.97	225.23	1.11	-52.86
CC(C)(C)C1=CC=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004723629	0	30	-1.0	-51.24	276.10	2.12	-49.12
CCC1=NOC(CC)=C1CC(=O)[N-]S(C)(=O)=O	REAL250004723630	0	32	-1.0	-47.86	285.83	1.42	-46.44
CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL250004723631	0	24	-1.0	-43.68	249.95	1.64	-42.04
CS(=O)(=O)[N-]C(=O)CCCC1=CSC2=CC=CC=C12	REAL250004723632	0	33	-1.0	-49.42	306.12	4.08	-45.34
CC1=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=CC=N2)=NO1	REAL250004723633	0	29	-1.0	-57.04	279.69	0.57	-56.47
CC(C)(OC1=CC=C(C#N)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723634	0	32	-1.0	-45.60	284.90	2.16	-43.44
CC1=CC=C(OCCCC(=O)[N-]S(C)(=O)=O)C(C)=C1	REAL250004723635	0	37	-1.0	-49.53	319.73	2.96	-46.57
CS(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004723636	0	31	-1.0	-50.42	280.06	3.40	-47.02
CC(C)CC(C)OCCC(=O)[N-]S(C)(=O)=O	REAL250004723637	0	36	-1.0	-45.25	302.14	1.09	-44.16
CC1=NN(CC(F)(F)F)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004723638	0	27	-1.0	-51.78	266.41	0.19	-51.59
CCN(CC)C(=O)CCC(=O)[N-]S(C)(=O)=O	REAL250004723639	0	33	-1.0	-47.91	286.03	0.35	-47.56
CS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(F)(F)F)=C1	REAL250004723640	0	25	-1.0	-47.88	250.48	0.36	-47.52
CS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=N1	REAL250004723641	0	27	-1.0	-51.64	265.15	0.82	-50.82
COC1=CC=C2OCC(C(=O)[N-]S(C)(=O)=O)=CC2=C1	REAL250004723642	0	31	-1.0	-50.98	279.76	0.33	-50.65
CS(=O)(=O)[N-]C(=O)C12CC3CC(CC(F)(C3)C1)C2	REAL250004723643	0	35	-1.0	-51.62	275.19	2.39	-49.23
CS(=O)(=O)[N-]C(=O)C1=NN(C2CCCC2)C=C1	REAL250004723644	0	31	-1.0	-56.36	271.12	0.87	-55.49
CC1=NC(CC(C)C)=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004723645	0	32	-1.0	-47.57	282.09	0.74	-46.83
CC(C)CC(C(=O)[N-]S(C)(=O)=O)N1CCCCC1=O	REAL250004723646	0	40	-1.0	-58.48	315.64	3.27	-55.21
CC(CSC1=CC=C(F)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723647	0	31	-1.0	-44.57	291.88	3.04	-41.53
CN1C=C(CCC(=O)[N-]S(C)(=O)=O)C2=CC=CC=C21	REAL250004723648	0	34	-1.0	-51.71	302.63	3.73	-47.98
CS(=O)(=O)[N-]C(=O)CCC1=CC=C2OCCC2=C1	REAL250004723649	0	32	-1.0	-47.39	284.17	1.78	-45.61
CS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCCC1	REAL250004723650	0	31	-1.0	-48.25	268.06	1.67	-46.58
COC1=CC=C(C(C)(C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723651	0	34	-1.0	-49.86	288.97	1.35	-48.51
CCOCCC1(C(=O)[N-]S(C)(=O)=O)CCCC1	REAL250004723652	0	37	-1.0	-48.03	299.15	1.85	-46.18
CS(=O)(=O)[N-]C(=O)C1=CN=CC(OCC(F)F)=C1	REAL250004723653	0	27	-1.0	-54.90	263.90	-0.72	-55.62
CC(C)(CC1=CC=CC(Cl)=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723654	0	33	-1.0	-46.49	296.60	3.26	-43.23
COC(=O)C1=C(C)C(C(=O)[N-]S(C)(=O)=O)=C(C)N1	REAL250004723655	0	31	-1.0	-53.24	286.86	-0.09	-53.33
CC1=CC=C(C2=CN=CC(C(=O)[N-]S(C)(=O)=O)=C2)C=C1	REAL250004723656	0	33	-1.0	-50.38	295.26	2.85	-47.53
CS(=O)(=O)[N-]C(=O)C1=CN=CC(C2=CC=CC=C2)=C1	REAL250004723657	0	30	-1.0	-50.27	273.86	2.18	-48.09
COC1=CC=C(F)C(C(=O)[N-]S(C)(=O)=O)=C1F	REAL250004723658	0	25	-1.0	-60.31	247.82	-0.26	-60.57
CCC(CC)N1N=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723659	0	33	-1.0	-48.26	284.16	1.84	-46.42
CS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CCC1	REAL250004723660	0	34	-1.0	-49.26	276.64	4.14	-45.12
CS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=C2F)=NN1	REAL250004723661	0	28	-1.0	-49.22	269.80	0.57	-48.65
CC(C)OC1=CN=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723662	0	30	-1.0	-47.11	269.00	-0.38	-47.49
CS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(F)(F)F)=C1	REAL250004723663	0	28	-1.0	-55.65	275.40	1.25	-54.40
CCC(CC)N1C=CC(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004723664	0	33	-1.0	-57.29	285.52	0.94	-56.35
CC[C@H](NC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004723665	0	37	-1.0	-44.28	305.46	-1.30	-45.58
CC1=CC=CC(C2=CN=CC(C(=O)[N-]S(C)(=O)=O)=C2)=C1	REAL250004723666	0	33	-1.0	-49.97	295.27	2.84	-47.13
COC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1F	REAL250004723667	0	27	-1.0	-46.45	263.79	1.26	-45.19
CC1(C)C(=O)NC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C21	REAL250004723668	0	32	-1.0	-48.67	287.76	0.06	-48.61
CC(C)OC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=N1	REAL250004723669	0	30	-1.0	-49.84	273.85	-0.86	-50.70
CNC(=O)C1=CC=CC(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004723670	0	27	-1.0	-49.30	259.22	-3.02	-52.32
CCCN1N=C(C)C(C(=O)[N-]S(C)(=O)=O)=C1C	REAL250004723671	0	33	-1.0	-52.39	293.00	0.85	-51.54
CS(=O)(=O)[N-]C(=O)C1=CN(CC2=CC=CC(F)=C2)N=N1	REAL250004723672	0	30	-1.0	-52.66	291.74	0.68	-51.98
CC(=O)NC1=CC=C(Cl)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723673	0	28	-1.0	-61.63	273.39	-0.08	-61.71
CC(=O)NC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(Cl)=C1	REAL250004723674	0	28	-1.0	-54.94	273.28	-0.07	-55.01
CC(SC1=CC=CC=N1)C(=O)[N-]S(C)(=O)=O	REAL250004723675	0	27	-1.0	-51.00	260.32	0.98	-50.02
CC(C)(C)C(=O)CN1C=C(C(=O)[N-]S(C)(=O)=O)N=N1	REAL250004723676	0	34	-1.0	-59.08	305.33	-0.53	-59.61
CS(=O)(=O)[N-]C(=O)CCC1=NC(C2CCCC2)=NO1	REAL250004723677	0	35	-1.0	-43.88	305.42	-0.09	-43.97
CS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004723678	0	28	-1.0	-46.52	261.23	-1.04	-47.56
CCC(OC1CCCCC1)C(=O)[N-]S(C)(=O)=O	REAL250004723679	0	37	-1.0	-50.71	304.73	2.54	-48.17
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C(Br)S1	REAL250004723680	0	21	-1.0	-49.03	235.22	0.90	-48.13
CS(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004723681	0	24	-1.0	-50.30	241.36	1.93	-48.37
CC(OC1CCCCCC1)C(=O)[N-]S(C)(=O)=O	REAL250004723682	0	37	-1.0	-50.38	290.87	2.04	-48.34
CS(=O)(=O)[N-]C(=O)CCC1=NN=C(C2CCCC2)O1	REAL250004723683	0	35	-1.0	-46.72	305.76	-2.49	-49.21
CC(CNC(=O)OC(C)(C)C)CC(=O)[N-]S(C)(=O)=O	REAL250004723684	0	40	-1.0	-46.62	329.65	-0.59	-47.21
CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004723685	0	21	-1.0	-44.16	227.64	1.14	-43.02
CS(=O)(=O)[N-]C(=O)CC1=NN(C2=CC=CC=C2)C=C1	REAL250004723686	0	31	-1.0	-59.76	284.92	2.32	-57.44
CC(C)(C)OC(=O)NC1(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004723687	0	35	-1.0	-55.39	303.67	-1.40	-56.79
CC(C)(C)OC(=O)NCC(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004723688	0	40	-1.0	-51.00	328.69	-0.56	-51.56
CC1=NN(C)C(C)=C1OCC(=O)[N-]S(C)(=O)=O	REAL250004723689	0	31	-1.0	-52.95	283.73	-0.12	-53.07
CC(C)(C)OC(=O)C1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723690	0	36	-1.0	-56.08	314.16	3.27	-52.81
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1CCOCC1	REAL250004723691	0	35	-1.0	-50.90	299.42	-0.26	-51.16
CCCN1N=CC(C(=O)[N-]S(C)(=O)=O)=C1C1CC1	REAL250004723692	0	34	-1.0	-50.62	296.09	1.71	-48.91
CC1=CC=CC(C2(C(=O)[N-]S(C)(=O)=O)CCCCC2)=C1	REAL250004723693	0	40	-1.0	-49.32	314.19	4.75	-44.57
CS(=O)(=O)[N-]C(=O)C1(C2=CC=C(F)C=C2)CCCCC1	REAL250004723694	0	37	-1.0	-46.20	299.16	4.15	-42.05
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CCCCC1	REAL250004723695	0	37	-1.0	-47.10	299.16	4.15	-42.95
CC1=CC=CC=C1C1(C(=O)[N-]S(C)(=O)=O)CCCCC1	REAL250004723696	0	40	-1.0	-47.93	305.07	3.97	-43.96
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1CC(C)C	REAL250004723697	0	33	-1.0	-50.33	286.94	1.15	-49.18
CSC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1F	REAL250004723698	0	25	-1.0	-45.91	250.43	1.62	-44.29
CS(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004723699	0	21	-1.0	-47.01	230.31	-0.08	-47.09
CS(=O)(=O)[N-]C(=O)C1=CN=C(C2=CC=CN=C2)S1	REAL250004723700	0	26	-1.0	-49.62	265.28	-0.40	-50.02
CC(C)CN1N=CC(C(=O)[N-]S(C)(=O)=O)=C1C1CC1	REAL250004723701	0	37	-1.0	-51.19	314.37	2.47	-48.72
COC1=CC(C=CC(=O)[N-]S(C)(=O)=O)=CC=C1F	REAL250004723702	0	29	-1.0	-48.48	272.50	1.04	-47.44
COC(=O)C1=CC=CC=C1CCC(=O)[N-]S(C)(=O)=O	REAL250004723703	0	33	-1.0	-57.12	294.46	2.36	-54.76
COC1=CC2=NC(C)=C(C(=O)[N-]S(C)(=O)=O)C=C2C=C1	REAL250004723704	0	33	-1.0	-50.52	291.42	0.85	-49.67
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=C2)C=C1	REAL250004723705	0	28	-1.0	-50.07	260.30	2.96	-47.11
COC1=CC2=CC(C(=O)[N-]S(C)(=O)=O)=C(C)N=C2C=C1	REAL250004723706	0	33	-1.0	-49.16	291.38	0.84	-48.32
COC1=CC2=CC=C(C(=O)[N-]S(C)(=O)=O)N=C2C=C1	REAL250004723707	0	30	-1.0	-54.11	275.95	0.12	-53.99
CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OCC(F)(F)F	REAL250004723708	0	27	-1.0	-55.75	270.94	-0.25	-56.00
COCCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004723709	0	31	-1.0	-48.14	287.08	-2.51	-50.65
CC(C)OC1=NC=C(C(=O)[N-]S(C)(=O)=O)C=C1Cl	REAL250004723710	0	30	-1.0	-44.44	289.64	-0.31	-44.75
COCCOC1=NC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723711	0	31	-1.0	-59.56	284.99	-1.47	-61.03
CS(=O)(=O)[N-]C(=O)C1=CC=C(OCC2CC2)N=C1	REAL250004723712	0	31	-1.0	-45.99	285.13	-0.20	-46.19
CCCCN(CC)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723713	0	41	-1.0	-53.25	342.39	4.40	-48.85
CCCCN(C)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723714	0	38	-1.0	-53.26	320.33	3.47	-49.79
CCN(C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1)C(C)C	REAL250004723715	0	38	-1.0	-53.37	309.71	3.12	-50.25
CC(C)COC1=NC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723716	0	33	-1.0	-56.53	292.97	0.75	-55.78
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCC2)C(F)=C1	REAL250004723717	0	33	-1.0	-50.68	284.74	0.97	-49.71
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CCC(F)(F)F	REAL250004723718	0	30	-1.0	-48.11	278.38	3.03	-45.08
CS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=C(Cl)C=C2)C=C1	REAL250004723719	0	28	-1.0	-55.39	280.84	2.11	-53.28
CC(=CC1=CC=CC(Cl)=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723720	0	28	-1.0	-49.31	268.52	2.86	-46.45
CS(=O)(=O)[N-]C(=O)C1=CC2=CC(F)=CC=C2OC1	REAL250004723721	0	27	-1.0	-48.05	256.72	1.12	-46.93
CS(=O)(=O)[N-]C(=O)C1COC2=CC=C(F)C=C2C1	REAL250004723722	0	29	-1.0	-43.91	264.18	1.04	-42.87
CCC(C)(C)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723723	0	36	-1.0	-51.17	294.84	3.35	-47.82
CN1C=NC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004723724	0	27	-1.0	-60.30	252.81	1.89	-58.41
CN1CCC(=O)NC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004723725	0	34	-1.0	-50.32	289.31	-1.48	-51.80
CS(=O)(=O)[N-]C(=O)C1=CC=NC(OC2CCC2)=C1	REAL250004723726	0	31	-1.0	-49.81	279.96	-0.22	-50.03
CS(=O)(=O)[N-]C(=O)C1CCCN(CC(F)(F)F)C1	REAL250004723727	0	32	-1.0	-49.63	280.95	-0.54	-50.17
CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OCC(F)F	REAL250004723728	0	27	-1.0	-61.99	264.38	-0.40	-62.39
CS(=O)(=O)[N-]C(=O)C1=CSC(C2CCCO2)=N1	REAL250004723729	0	28	-1.0	-53.34	269.26	-1.62	-54.96
CS(=O)(=O)[N-]C(=O)C1=CSC(S(C)(=O)=O)=C1	REAL250004723730	0	24	-1.0	-56.51	258.42	-2.99	-59.50
CS(=O)(=O)[N-]C(=O)C1=CC=C(CC2=NN=CN2)C=C1	REAL250004723731	0	30	-1.0	-63.47	281.28	2.42	-61.05
CS(=O)(=O)[N-]C(=O)C1=CC=C(CC2=NNC=N2)C=C1	REAL250004723731	1	30	-1.0	-56.78	281.91	2.03	-54.75
CN(CC(=O)[N-]S(C)(=O)=O)CC1=CC=CC=C1	REAL250004723732	0	32	-1.0	-47.69	277.58	0.20	-47.49
CC(C(=O)[N-]S(C)(=O)=O)N1CCC2=CC=CC=C2C1	REAL250004723733	0	36	-1.0	-48.83	295.07	0.97	-47.86
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=N2)C=C1	REAL250004723734	0	27	-1.0	-53.49	257.85	0.40	-53.09
C=CC(CC(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723735	0	31	-1.0	-45.99	276.20	2.93	-43.06
CN1C=C(C(=O)[N-]S(C)(=O)=O)C(C(C)(C)C)=N1	REAL250004723736	0	33	-1.0	-48.83	278.06	0.54	-48.29
CCN(CC(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723737	0	32	-1.0	-48.90	279.50	2.32	-46.58
CN1C=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=CS2)=N1	REAL250004723738	0	28	-1.0	-52.91	273.91	0.91	-52.00
CS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C=N1	REAL250004723739	0	27	-1.0	-62.10	259.18	2.11	-59.99
CC(C)CN1N=CC(C(=O)[N-]S(C)(=O)=O)=C1C(F)F	REAL250004723740	0	33	-1.0	-47.92	294.10	1.26	-46.66
CC1=CN2C(C(=O)[N-]S(C)(=O)=O)=CN=C2C=C1	REAL250004723741	0	27	-1.0	-55.40	250.29	1.80	-53.60
CN1C=C(C(=O)[N-]S(C)(=O)=O)C(C(F)F)=N1	REAL250004723742	0	24	-1.0	-56.53	238.75	-0.95	-57.48
CS(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004723743	0	29	-1.0	-53.22	253.71	2.02	-51.20
CC(C)OC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004723744	0	30	-1.0	-51.86	274.52	-0.98	-52.84
CC1=C(C(=O)[N-]S(C)(=O)=O)C=CC=C1C1=CC=CC=N1	REAL250004723745	0	33	-1.0	-58.46	285.85	3.63	-54.83
COC1=CC=C2NC(C)=C(C(=O)[N-]S(C)(=O)=O)C2=C1	REAL250004723746	0	32	-1.0	-63.03	289.01	0.27	-62.76
CS(=O)(=O)[N-]C(=O)C1CCCC2=C1C=CS2	REAL250004723747	0	28	-1.0	-48.03	253.20	2.32	-45.71
CCCCN1N=CC(C(=O)[N-]S(C)(=O)=O)=C1C	REAL250004723748	0	33	-1.0	-50.08	289.25	1.11	-48.97
CC(C)(C)C1=CC=C(C(C)(C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723749	0	42	-1.0	-49.62	335.69	4.38	-45.24
CC1=C(CCCC(=O)[N-]S(C)(=O)=O)SC=C1	REAL250004723750	0	30	-1.0	-47.89	278.55	2.38	-45.51
CS(=O)(=O)[N-]C(=O)CCCNC(=O)C1=CC=CN=C1	REAL250004723751	0	33	-1.0	-49.92	299.84	-1.37	-51.29
CC1=C2NC(C(=O)[N-]S(C)(=O)=O)=CC2=CC=C1	REAL250004723752	0	28	-1.0	-50.00	258.98	0.94	-49.06
CC(CSCC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723753	0	34	-1.0	-46.07	311.38	3.88	-42.19
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C#N)=C2)CC1	REAL250004723754	0	29	-1.0	-49.64	268.87	3.37	-46.27
CC1=C(C2CC2C(=O)[N-]S(C)(=O)=O)SC=C1	REAL250004723755	0	28	-1.0	-47.95	266.56	2.25	-45.70
CS(=O)(=O)[N-]C(=O)CSCC1=CSC=N1	REAL250004723756	0	24	-1.0	-51.21	255.94	-0.51	-51.72
CS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=C2)=NS1	REAL250004723757	0	27	-1.0	-47.52	268.17	1.69	-45.83
CN1C(=O)NC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C21	REAL250004723758	0	28	-1.0	-49.88	262.47	-0.55	-50.43
CC(C)CC1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723759	0	37	-1.0	-50.07	317.97	4.34	-45.73
CCSC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723760	0	31	-1.0	-47.23	288.56	3.01	-44.22
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCOCC2)C=C1	REAL250004723761	0	34	-1.0	-51.35	288.28	-0.60	-51.95
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CO2)S1	REAL250004723762	0	25	-1.0	-50.65	258.31	1.40	-49.25
CS(=O)(=O)[N-]C(=O)CCCOC1=CC=C2CCCC2=C1	REAL250004723763	0	38	-1.0	-50.18	323.80	3.44	-46.74
CC(C)CC1=CC=C(CCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723764	0	39	-1.0	-47.05	329.42	4.63	-42.42
CC(CC(=O)[N-]S(C)(=O)=O)C1=CC=C(F)C=C1F	REAL250004723765	0	30	-1.0	-46.63	273.15	2.43	-44.20
CS(=O)(=O)[N-]C(=O)CSCC1=CSC=N1	REAL250004723766	0	24	-1.0	-51.21	255.94	-0.51	-51.72
CC1=C(C(=O)[N-]S(C)(=O)=O)C2=CC(Cl)=CC=C2N1	REAL250004723767	0	28	-1.0	-57.07	276.26	1.50	-55.57
CC(CCC(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723768	0	33	-1.0	-48.14	284.05	3.09	-45.05
CS(=O)(=O)[N-]C(=O)C1=CC=C(CCC(F)(F)F)C=C1	REAL250004723769	0	30	-1.0	-51.17	287.01	3.16	-48.01
CC(C)(C)OC(=O)N(CC(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004723770	0	38	-1.0	-54.24	315.21	1.54	-52.70
CCC(CC(=O)[N-]S(C)(=O)=O)C1=CC=C(OC)C=C1	REAL250004723771	0	37	-1.0	-46.58	310.90	2.30	-44.28
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004723772	0	24	-1.0	-62.41	235.78	-1.46	-63.87
CC(C)(C)C1CCC(CC(=O)[N-]S(C)(=O)=O)CC1	REAL250004723773	0	42	-1.0	-47.31	308.50	3.16	-44.15
CN(C)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C(F)=C1	REAL250004723774	0	29	-1.0	-57.03	259.97	1.02	-56.01
CCOC(=O)NCCCC(=O)[N-]S(C)(=O)=O	REAL250004723775	0	31	-1.0	-47.27	281.86	-2.38	-49.65
CS(=O)(=O)[N-]C(=O)CC1CSCCS1	REAL250004723776	0	26	-1.0	-47.48	249.28	0.98	-46.50
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1CCC(C)C	REAL250004723777	0	36	-1.0	-49.74	306.82	1.62	-48.12
CS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1F	REAL250004723778	0	27	-1.0	-46.51	260.14	2.05	-44.46
CS(=O)(=O)[N-]C(=O)C1=CSC(C2=CC=NC=C2)=N1	REAL250004723779	0	26	-1.0	-52.93	265.55	-0.56	-53.49
CC(=O)C1=CC=C(OCCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723780	0	36	-1.0	-51.57	318.62	1.95	-49.62
CS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=C(Cl)S1	REAL250004723781	0	26	-1.0	-45.28	276.39	1.49	-43.79
CC1=CC(C(=O)CCC(=O)[N-]S(C)(=O)=O)=C(C)S1	REAL250004723782	0	32	-1.0	-46.93	298.72	2.36	-44.57
CS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=C2CCCC2=C1	REAL250004723783	0	36	-1.0	-47.89	314.04	3.68	-44.21
COC1=CC=C(C(=O)CCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723784	0	33	-1.0	-47.20	297.80	1.09	-46.11
CCC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723785	0	29	-1.0	-52.49	267.54	1.85	-50.64
CC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C(F)=C1	REAL250004723786	0	26	-1.0	-52.36	250.26	1.03	-51.33
CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1=CC=CC=C1	REAL250004723787	0	29	-1.0	-46.38	268.06	2.00	-44.38
CC(C)(C)OC(=O)N1CC(C(=O)[N-]S(C)(=O)=O)C1	REAL250004723788	0	35	-1.0	-45.72	300.78	-0.26	-45.98
COC(=O)C1=CN=C(C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004723789	0	25	-1.0	-44.88	250.94	-2.58	-47.46
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(Cl)=C1C	REAL250004723790	0	27	-1.0	-52.20	252.71	2.15	-50.05
CC1=CC(F)=CC=C1N1C=CC(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004723791	0	31	-1.0	-54.33	291.87	2.62	-51.71
CS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004723792	0	31	-1.0	-48.66	260.43	3.82	-44.84
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CS2)S1	REAL250004723793	0	25	-1.0	-50.50	266.90	2.37	-48.13
CC(=O)N[C@@H](CC(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004723794	0	33	-1.0	-44.73	280.93	-0.77	-45.50
CS(=O)(=O)[N-]C(=O)C1=CC=C(SC2CC2)C=C1	REAL250004723795	0	29	-1.0	-49.98	275.65	3.18	-46.80
CC1=NC2=CC=CC=C2C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723796	0	29	-1.0	-51.01	262.20	1.47	-49.54
CN1C(=O)NC(=O)C2=CC(C(=O)[N-]S(C)(=O)=O)=CN=C21	REAL250004723797	0	29	-1.0	-46.32	274.07	-2.01	-48.33
CCN(CC)S(=O)(=O)CC(=O)[N-]S(C)(=O)=O	REAL250004723798	0	31	-1.0	-56.37	283.68	-2.80	-59.17
CCCC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1CCCC1	REAL250004723799	0	40	-1.0	-51.76	332.92	3.11	-48.65
CN(CC(=O)[N-]S(C)(=O)=O)C1CCSC1	REAL250004723800	0	30	-1.0	-45.50	261.38	-1.11	-46.61
C[N@H+](CC(=O)[N-]S(C)(=O)=O)C1CCSC1	REAL250004723800	1	31	0.0	-40.12	263.17	1.08	-39.04
C[N@@H+](CC(=O)[N-]S(C)(=O)=O)C1CCSC1	REAL250004723800	1	31	0.0	-41.13	261.79	1.08	-40.05
CCC(CC)N1N=C(C)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004723801	0	36	-1.0	-49.27	306.11	2.41	-46.86
CC1=CC(C)=C(CC(=O)[N-]S(C)(=O)=O)C(C)=C1	REAL250004723802	0	33	-1.0	-49.13	282.38	2.83	-46.30
CC(CCCC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723803	0	36	-1.0	-47.59	308.44	4.02	-43.57
CS(=O)(=O)[N-]C(=O)C1CCC2=C(Cl)C=CC=C21	REAL250004723804	0	28	-1.0	-47.08	265.52	2.70	-44.38
CC1=CC=C(CC(C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723805	0	33	-1.0	-47.44	286.01	3.08	-44.36
COC(=O)C1CCC(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004723806	0	33	-1.0	-47.75	283.69	1.34	-46.41
CCN(C)C(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723807	0	35	-1.0	-49.17	290.76	0.63	-48.54
CC[N@H+](C)C(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723807	1	36	0.0	-36.31	294.91	2.99	-33.32
CC[N@@H+](C)C(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723807	1	36	0.0	-37.77	288.65	2.80	-34.97
CS(=O)(=O)[N-]C(=O)C1CCCCN1CC1=CC=CC=C1	REAL250004723808	0	39	-1.0	-52.37	318.63	1.80	-50.57
CS(=O)(=O)[N-]C(=O)C1CCCC[N@@H+]1CC1=CC=CC=C1	REAL250004723808	1	40	0.0	-37.58	321.08	4.02	-33.56
CS(=O)(=O)[N-]C(=O)C1CCCC[N@H+]1CC1=CC=CC=C1	REAL250004723808	1	40	0.0	-37.60	321.07	4.02	-33.58
CCOC(=O)C1=CN=C(C)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723809	0	32	-1.0	-45.90	292.53	0.94	-44.96
CS(=O)(=O)[N-]C(=O)CCC1=CC=C2NC=CC2=C1	REAL250004723810	0	31	-1.0	-50.86	279.64	1.99	-48.87
CCC(C(=O)[N-]S(C)(=O)=O)C1=CC=C(OC)C=C1	REAL250004723811	0	34	-1.0	-48.28	292.86	1.62	-46.66
CS(=O)(=O)[N-]C(=O)C1(C2=CC=C(F)C=C2F)CCC1	REAL250004723812	0	31	-1.0	-51.60	281.07	2.86	-48.74
CS(=O)(=O)[N-]C(=O)C1=CC=CC(NC2=CN=CC=N2)=C1	REAL250004723813	0	31	-1.0	-58.03	284.19	0.00	-58.03
CS(=O)(=O)[N-]C(=O)CCCC1=CC2=CC=CC=C2C=C1	REAL250004723814	0	36	-1.0	-50.00	315.89	4.99	-45.01
CC(C)(C)OCC1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723815	0	37	-1.0	-51.49	308.53	2.55	-48.94
CCC(C)N1N=C(C(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004723816	0	33	-1.0	-58.65	288.11	0.90	-57.75
COC(=O)C1=CC=CC=C1CC(=O)[N-]S(C)(=O)=O	REAL250004723817	0	30	-1.0	-56.63	274.33	1.51	-55.12
CC1=C(C(=O)[N-]S(C)(=O)=O)C=CC2=C[NH+]=CN21	REAL250004723818	0	28	0.0	-60.51	254.77	2.61	-57.90
CC1=C(C(=O)[N-]S(C)(=O)=O)C=CC2=CN=CN21	REAL250004723818	1	27	-1.0	-45.81	245.39	2.25	-43.56
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN=CC=N2)C=N1	REAL250004723819	0	28	-1.0	-53.94	267.01	-1.34	-55.28
CN1N=NN=C1SCC(=O)[N-]S(C)(=O)=O	REAL250004723820	0	23	-1.0	-44.43	240.10	-2.26	-46.69
CS(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C21	REAL250004723821	0	30	-1.0	-49.85	264.92	0.62	-49.23
CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C(F)(F)F	REAL250004723822	0	23	-1.0	-55.18	230.65	-0.39	-55.57
CS(=O)(=O)[N-]C(=O)C1CCCN1C1=CC=C(C#N)C=C1	REAL250004723823	0	34	-1.0	-49.79	304.75	1.70	-48.09
CC1=CC(OCC(=O)[N-]S(C)(=O)=O)=CC(C)=C1Cl	REAL250004723824	0	31	-1.0	-48.14	289.96	2.61	-45.53
CC1=NOC(C2=CC=CC=C2C(=O)[N-]S(C)(=O)=O)=N1	REAL250004723825	0	29	-1.0	-59.40	272.82	0.40	-59.00
CC1=C(C(=O)[N-]S(C)(=O)=O)OC(C2=CC=CC=C2)=N1	REAL250004723826	0	30	-1.0	-50.45	280.75	-0.42	-50.87
CC1=NN=C(C2=CC=CC=C2C(=O)[N-]S(C)(=O)=O)O1	REAL250004723827	0	29	-1.0	-66.84	273.04	-2.30	-69.14
CN1N=CC(C(=O)[N-]S(C)(=O)=O)=C1C1=CC=CC=C1	REAL250004723828	0	31	-1.0	-53.42	277.63	1.44	-51.98
CC(C)(C)SC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=N1	REAL250004723829	0	33	-1.0	-49.41	295.64	2.87	-46.54
CCC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1CC	REAL250004723830	0	33	-1.0	-52.90	281.40	3.11	-49.79
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(F)(F)F	REAL250004723831	0	25	-1.0	-53.35	248.32	1.45	-51.90
CC1=CC(CCC(=O)[N-]S(C)(=O)=O)=CC(C)=C1	REAL250004723832	0	33	-1.0	-47.53	291.09	3.27	-44.26
COCCOC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=N1	REAL250004723833	0	31	-1.0	-52.06	287.34	-2.52	-54.58
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C2C=NN(C)C2=N1	REAL250004723834	0	29	-1.0	-49.59	268.05	0.19	-49.40
CC(C)(C)OC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723835	0	36	-1.0	-47.57	314.14	3.28	-44.29
CC(=O)N1CC2=CC=CC=C2CC1C(=O)[N-]S(C)(=O)=O	REAL250004723836	0	35	-1.0	-64.85	297.07	2.66	-62.19
CS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004723837	0	25	-1.0	-53.88	240.54	-1.00	-54.88
CS(=O)(=O)[N-]C(=O)C1=CC=C2N=S=NC2=C1	REAL250004723838	0	22	-1.0	-49.10	228.62	-1.09	-50.19
COC1=C(C)C=C(C(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004723839	0	31	-1.0	-50.66	278.00	1.46	-49.20
CN1C=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=CN=C2)=N1	REAL250004723840	0	30	-1.0	-57.41	277.51	-0.08	-57.49
CN1C=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=NC=C2)=N1	REAL250004723841	0	30	-1.0	-52.65	277.66	0.01	-52.64
CC1=CSC2=NC=C(C(=O)[N-]S(C)(=O)=O)C(=O)N12	REAL250004723842	0	26	-1.0	-60.97	255.14	0.51	-60.46
CC1=CC(C(=O)[N-]S(C)(=O)=O)=NN1C1=CC=C(F)C=C1	REAL250004723843	0	31	-1.0	-55.93	290.79	2.12	-53.81
CC1=CC(C(=O)[N-]S(C)(=O)=O)=NN1C1=CC=C(C)C=C1	REAL250004723844	0	34	-1.0	-58.67	305.79	2.72	-55.95
CS(=O)(=O)[N-]C(=O)C1=CC=NC(OC2CCCCC2)=C1	REAL250004723845	0	37	-1.0	-49.96	315.48	1.05	-48.91
COC1=CC2=C(CC(=O)[N-]S(C)(=O)=O)C=CC=C2C=C1	REAL250004723846	0	34	-1.0	-56.15	298.89	2.56	-53.59
CC1=CC=C(C(C)C)C(OCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004723847	0	40	-1.0	-47.25	336.77	3.46	-43.79
CC1=NC2=CC=CC=C2N1CC(=O)[N-]S(C)(=O)=O	REAL250004723848	0	30	-1.0	-51.72	274.00	1.98	-49.74
CCC(C)OC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=N1	REAL250004723849	0	33	-1.0	-50.00	294.62	-0.06	-50.06
CC1=CC(C(=O)[N-]S(C)(=O)=O)=NN1C(C)C1CC1	REAL250004723850	0	34	-1.0	-59.52	299.51	1.72	-57.80
CC1(C)CCC2=C(C=C(C(=O)[N-]S(C)(=O)=O)C(=O)N2)C1	REAL250004723851	0	37	-1.0	-62.14	305.83	1.11	-61.03
CN(CC(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004723852	0	31	-1.0	-58.81	282.60	1.92	-56.89
CC1=C(C(=O)[N-]S(C)(=O)=O)NC(C2=CC(C)=CC=C2)=N1	REAL250004723853	0	34	-1.0	-49.54	304.89	2.04	-47.50
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C(C)N1CC1CC1	REAL250004723854	0	35	-1.0	-56.35	301.92	3.46	-52.89
CC1=CC=C(C2(C(=O)[N-]S(C)(=O)=O)CCOCC2)C=C1	REAL250004723855	0	38	-1.0	-47.73	305.89	2.42	-45.31
CC1=NC(C(=O)[N-]S(C)(=O)=O)=C(C2=CC=CC=C2)S1	REAL250004723856	0	30	-1.0	-55.50	288.89	1.87	-53.63
CCOC1=CC(Cl)=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723857	0	28	-1.0	-51.90	270.39	2.40	-49.50
CC(CC(=O)[N-]S(C)(=O)=O)CC1=CC=C(Cl)C=C1	REAL250004723858	0	33	-1.0	-46.34	299.16	3.62	-42.72
CS(=O)(=O)[N-]C(=O)C1=CN=C(OC2=CC=CC=C2)C=N1	REAL250004723859	0	30	-1.0	-48.46	286.77	-1.09	-49.55
CC1=NC(C2=CC=CC=C2)=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723860	0	33	-1.0	-49.54	292.51	3.00	-46.54
CC1=C(C(=O)[N-]S(C)(=O)=O)C=C2C=NN(C(C)C)C2=N1	REAL250004723861	0	35	-1.0	-47.47	307.77	1.86	-45.61
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C2C=NN(C(C)C)C2=N1	REAL250004723862	0	35	-1.0	-50.31	310.74	1.78	-48.53
CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC#N	REAL250004723863	0	28	-1.0	-45.79	263.45	2.03	-43.76
CN1C=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=CC=C2)=N1	REAL250004723864	0	31	-1.0	-55.06	282.58	1.76	-53.30
COC1=C2C(CC(=O)[N-]S(C)(=O)=O)=CNC2=CC=C1	REAL250004723865	0	32	-1.0	-56.38	286.93	0.54	-55.84
CS(=O)(=O)[N-]C(=O)CCOC1=CC2=CC=CC=C2C=C1	REAL250004723866	0	34	-1.0	-47.08	302.76	3.06	-44.02
CCCCCCCCC(C)CC(=O)[N-]S(C)(=O)=O	REAL250004723867	0	44	-1.0	-45.99	352.31	4.82	-41.17
C=CCOC1=CC=CN=C1C(=O)[N-]S(C)(=O)=O	REAL250004723868	0	28	-1.0	-61.01	262.60	0.56	-60.45
CS(=O)(=O)[N-]C(=O)C1=CC2=C(OCO2)C([N+](=O)[O-])=C1	REAL250004723869	0	26	-1.0	-44.00	257.97	0.25	-43.75
CS(=O)(=O)[N-]C(=O)C(CC#N)C1=CC=CC=C1	REAL250004723870	0	28	-1.0	-46.87	261.99	2.33	-44.54
CS(=O)(=O)[N-]C(=O)C1(CC2=CC=C(Cl)C=C2)CC1	REAL250004723871	0	31	-1.0	-46.41	277.11	4.35	-42.06
CC1=CC(C=CC(=O)[N-]S(C)(=O)=O)=CC(C)=C1	REAL250004723872	0	31	-1.0	-50.41	279.61	2.98	-47.43
CC(=CC1=CC=CC=C1Cl)C(=O)[N-]S(C)(=O)=O	REAL250004723873	0	28	-1.0	-52.25	267.28	2.80	-49.45
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1Cl	REAL250004723874	0	25	-1.0	-46.74	249.99	0.41	-46.33
CCC1=NN(C)C(Cl)=C1C(=O)[N-]S(C)(=O)=O	REAL250004723875	0	27	-1.0	-49.75	268.21	-0.14	-49.89
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(C#N)C=C2C=C1	REAL250004723876	0	28	-1.0	-50.39	271.50	3.20	-47.19
CC1=CC2=C(C(=O)[N-]S(C)(=O)=O)C=C(C)N=C2C=C1	REAL250004723877	0	32	-1.0	-52.28	283.58	2.13	-50.15
CN(C)S(=O)(=O)C1=CC(C(=O)[N-]S(C)(=O)=O)=CO1	REAL250004723878	0	29	-1.0	-53.20	285.24	-3.50	-56.70
CS(=O)(=O)[N-]C(=O)C1CC1C1=CC=C(C#N)C=C1	REAL250004723879	0	29	-1.0	-48.63	275.61	2.90	-45.73
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004723880	0	26	-1.0	-51.01	240.26	0.86	-50.15
CS(=O)(=O)[N-]C(=O)CC1=CC=CC2=CC=CN=C21	REAL250004723881	0	29	-1.0	-56.98	266.89	1.66	-55.32
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004723882	0	26	-1.0	-51.31	245.61	0.93	-50.38
CS(=O)(=O)[N-]C(=O)C1CC(=O)N(CC2=CC=CC=N2)C1	REAL250004723883	0	34	-1.0	-48.13	306.12	0.22	-47.91
CCC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1CC(C)C	REAL250004723884	0	36	-1.0	-50.97	303.28	1.69	-49.28
CS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=C([N+](=O)[O-])C=C12	REAL250004723885	0	30	-1.0	-55.17	286.89	1.87	-53.30
CC(C)NC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723886	0	34	-1.0	-50.58	303.03	0.51	-50.07
CC1=CC(C(=O)[N-]S(C)(=O)=O)=NN1C1CCCCC1	REAL250004723887	0	37	-1.0	-58.81	311.51	2.13	-56.68
CC(C)(C)OC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723888	0	37	-1.0	-52.18	310.06	3.02	-49.16
CS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCOC2)=C1	REAL250004723889	0	32	-1.0	-52.28	278.81	1.18	-51.10
CC(=O)N(CCC1=CC=CC=C1)CC(=O)[N-]S(C)(=O)=O	REAL250004723890	0	37	-1.0	-55.58	320.40	2.76	-52.82
CC1=CC(F)=CC=C1N1C=C(C(=O)[N-]S(C)(=O)=O)N=N1	REAL250004723891	0	30	-1.0	-48.92	282.10	0.93	-47.99
CS(=O)(=O)[N-]C(=O)CC1=CSC(C2=CC=CN=C2)=N1	REAL250004723892	0	29	-1.0	-57.56	285.56	0.33	-57.23
CCC1=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C2O1	REAL250004723893	0	30	-1.0	-55.78	277.03	2.33	-53.45
CS(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004723894	0	24	-1.0	-48.83	236.74	-1.08	-49.91
CC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1Br	REAL250004723895	0	24	-1.0	-47.31	243.95	1.74	-45.57
CC(C)CC1=CC=C(C(C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723896	0	39	-1.0	-48.80	324.96	4.34	-44.46
CS(=O)(=O)[N-]C(=O)C1=CC(F)=C(Cl)C=C1F	REAL250004723897	0	21	-1.0	-45.64	231.61	1.19	-44.45
CS(=O)(=O)[N-]C(=O)C1=CC=CC(C2OCCO2)=C1	REAL250004723898	0	30	-1.0	-54.30	271.79	0.20	-54.10
CN1C(=O)OC2=C(C(=O)[N-]S(C)(=O)=O)C=CC=C21	REAL250004723899	0	27	-1.0	-64.82	257.72	0.98	-63.84
CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCCO2)S1	REAL250004723900	0	28	-1.0	-50.12	269.90	-1.37	-51.49
CS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=COC=C2)=C1	REAL250004723901	0	28	-1.0	-54.02	263.43	2.16	-51.86
CS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(F)F)=N1	REAL250004723902	0	27	-1.0	-51.80	267.39	-1.57	-53.37
CS(=O)(=O)[N-]C(=O)C1=CN=CC(N2CCOCC2)=C1	REAL250004723903	0	33	-1.0	-48.70	283.63	-2.46	-51.16
CS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2C1	REAL250004723904	0	37	-1.0	-48.28	290.84	3.03	-45.25
CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004723905	0	21	-1.0	-43.64	227.07	1.13	-42.51
CS(=O)(=O)[N-]C(=O)CCCC1=CC(F)=CC=C1F	REAL250004723906	0	30	-1.0	-48.39	281.64	2.82	-45.57
COC1=CC=C(CC(C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723907	0	34	-1.0	-47.36	294.14	1.71	-45.65
CC(C)(C)SCCCC(=O)[N-]S(C)(=O)=O	REAL250004723908	0	33	-1.0	-48.09	289.43	2.15	-45.94
CC(C)CC1=CC=C(CCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723909	0	42	-1.0	-48.14	350.92	5.42	-42.72
CC1=NOC(C)=C1C(C)CC(=O)[N-]S(C)(=O)=O	REAL250004723910	0	32	-1.0	-44.62	273.42	0.95	-43.67
CC(C)(CCC(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004723911	0	36	-1.0	-49.14	295.81	3.28	-45.86
CS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004723912	0	26	-1.0	-50.51	240.64	0.86	-49.65
CS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004723913	0	26	-1.0	-55.10	241.18	1.00	-54.10
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1=CC=CC=N1	REAL250004723914	0	30	-1.0	-53.92	276.76	1.76	-52.16
CCC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1=CC=CC=N1	REAL250004723915	0	33	-1.0	-54.11	296.13	2.64	-51.47
CS(=O)(=O)[N-]C(=O)C1=CSC(C2=CC=CC=N2)=N1	REAL250004723916	0	26	-1.0	-60.33	265.79	-0.67	-61.00
CCS(=O)(=O)C1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723917	0	30	-1.0	-58.28	286.64	-1.02	-59.30
CS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CN=N2)=C1	REAL250004723918	0	27	-1.0	-63.39	256.89	0.46	-62.93
COC1=CC=C2C(=C1)OCC2CC(=O)[N-]S(C)(=O)=O	REAL250004723919	0	33	-1.0	-46.56	289.44	0.22	-46.34
CCC(C)N1N=CC(C(=O)[N-]S(C)(=O)=O)=C1C1CC1	REAL250004723920	0	37	-1.0	-51.36	314.32	2.25	-49.11
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1CCCC1	REAL250004723921	0	34	-1.0	-50.73	289.88	1.62	-49.11
CS(=O)(=O)[N-]C(=O)C1=CN=C(C2=CC=CC=N2)S1	REAL250004723922	0	26	-1.0	-52.16	266.64	-0.31	-52.47
CC1=CC=C2OC(C(=O)[N-]S(C)(=O)=O)=CC2=N1	REAL250004723923	0	26	-1.0	-52.93	250.43	-0.35	-53.28
CC1=NC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2C=C1	REAL250004723924	0	29	-1.0	-51.77	267.20	1.54	-50.23
CS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004723925	0	31	-1.0	-49.28	276.28	3.17	-46.11
CC(C(=O)[N-]S(C)(=O)=O)C1=C(F)C=CC=C1F	REAL250004723926	0	27	-1.0	-51.84	251.12	1.64	-50.20
CC(C)C(C(=O)[N-]S(C)(=O)=O)C1=CC=C(F)C=C1	REAL250004723927	0	33	-1.0	-44.87	284.74	3.58	-41.29
CS(=O)(=O)[N-]C(=O)C1CCCN1CC1=CC=CC=C1	REAL250004723928	0	36	-1.0	-50.38	299.94	0.77	-49.61
CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1CC1=CC=CC=C1	REAL250004723928	1	37	0.0	-36.24	300.63	2.97	-33.27
CS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1CC1=CC=CC=C1	REAL250004723928	1	37	0.0	-39.89	304.97	3.45	-36.44
CC1=CC=C(C2=NC(C(=O)[N-]S(C)(=O)=O)=CS2)N1C	REAL250004723929	0	31	-1.0	-57.23	292.20	0.83	-56.40
CN1C(=O)CCC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004723930	0	32	-1.0	-50.40	280.21	1.45	-48.95
CS(=O)(=O)[N-]C(=O)C1=CC2=CC(F)=CC=C2N=C1	REAL250004723931	0	26	-1.0	-46.70	252.22	1.01	-45.69
CS(=O)(=O)[N-]C(=O)C1=CC=NC(OCC(F)F)=C1	REAL250004723932	0	27	-1.0	-53.81	266.73	-1.47	-55.28
CCC(CC)N1N=C(C(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004723933	0	36	-1.0	-59.30	308.89	1.75	-57.55
CC(CC1=CC=CC=C1Cl)C(=O)[N-]S(C)(=O)=O	REAL250004723934	0	30	-1.0	-49.37	278.53	2.80	-46.57
COCC1=NC(C)=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004723935	0	27	-1.0	-48.83	263.27	-2.05	-50.88
CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)NC2CC2)C=C1	REAL250004723936	0	32	-1.0	-52.07	292.52	0.57	-51.50
CC(CC1=CC=CC(Cl)=C1)C(=O)[N-]S(C)(=O)=O	REAL250004723937	0	30	-1.0	-45.71	281.38	2.92	-42.79
CS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(F)F)N=C1	REAL250004723938	0	27	-1.0	-48.64	266.47	-1.46	-50.10
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1=CC=NC=C1	REAL250004723939	0	30	-1.0	-48.85	274.81	0.27	-48.58
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1=CC=[NH+]C=C1	REAL250004723939	1	31	0.0	-70.80	279.84	0.77	-70.03
CN1C=NC2=CC(C(=O)[N-]S(C)(=O)=O)=CN=C21	REAL250004723940	0	26	-1.0	-55.33	247.88	1.06	-54.27
CCC(C(=O)[N-]S(C)(=O)=O)C1=CC=C(F)C=C1	REAL250004723941	0	30	-1.0	-45.70	269.78	2.39	-43.31
CC1=NOC(C2=CC=CC=C2)=C1C(=O)[N-]S(C)(=O)=O	REAL250004723942	0	30	-1.0	-50.57	279.10	1.94	-48.63
CN1N=C(C(=O)[N-]S(C)(=O)=O)C=C1OC(F)F	REAL250004723943	0	25	-1.0	-57.22	250.46	-2.89	-60.11
CC1=C(CC(=O)[N-]S(C)(=O)=O)C2=CC=CC=C2O1	REAL250004723944	0	30	-1.0	-52.28	275.16	2.28	-50.00
CCSC1=CC(Cl)=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723945	0	28	-1.0	-48.39	278.39	2.88	-45.51
CCC(C(=O)[N-]S(C)(=O)=O)C1CCC(C)CC1	REAL250004723946	0	39	-1.0	-47.47	300.38	3.72	-43.75
CS(=O)(=O)[N-]C(=O)C1CC1C1=CC(F)=C(F)C(F)=C1	REAL250004723947	0	28	-1.0	-45.13	273.79	2.69	-42.44
CS(=O)(=O)[N-]C(=O)C=CC1=CC(F)=C(F)C(F)=C1	REAL250004723948	0	25	-1.0	-44.38	255.79	1.85	-42.53
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)N=C1Cl	REAL250004723949	0	24	-1.0	-50.91	246.13	-1.54	-52.45
CS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NN=CO2)=C1	REAL250004723950	0	26	-1.0	-59.54	255.41	-3.53	-63.07
CS(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CN=C2)=C1	REAL250004723951	0	27	-1.0	-47.98	257.85	2.26	-45.72
CCSC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=N1	REAL250004723952	0	27	-1.0	-49.36	264.62	0.81	-48.55
CN(C)C(C(=O)[N-]S(C)(=O)=O)C1=CC=CC(Cl)=C1	REAL250004723953	0	32	-1.0	-46.96	294.59	0.68	-46.28
COC1=CC=CC(OC)=C1CC(=O)[N-]S(C)(=O)=O	REAL250004723954	0	32	-1.0	-56.29	283.20	-0.12	-56.41
CCCOC1=CC=CC(CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004723955	0	34	-1.0	-49.56	299.74	2.17	-47.39
COCCOC1=CC=CC(CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004723956	0	35	-1.0	-52.05	311.87	0.64	-51.41
COC(=O)C1=CN=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723957	0	26	-1.0	-49.87	254.42	-0.58	-50.45
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCC2)N=C1	REAL250004723958	0	32	-1.0	-48.38	278.24	0.48	-47.90
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCCCC2)N=C1	REAL250004723959	0	38	-1.0	-48.97	306.15	1.60	-47.37
CS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CN=C1	REAL250004723960	0	28	-1.0	-47.91	263.51	0.01	-47.90
CS(=O)(=O)[N-]C(=O)CC1=CC(Cl)=CC2=C1OCC2	REAL250004723961	0	29	-1.0	-51.31	279.44	1.50	-49.81
CC(C)CN1N=C(C(=O)[N-]S(C)(=O)=O)CCC1=O	REAL250004723962	0	34	-1.0	-43.78	292.50	-0.20	-43.98
CS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=C1	REAL250004723963	0	24	-1.0	-55.34	238.98	1.91	-53.43
CCC1CCCCC1OCC(=O)[N-]S(C)(=O)=O	REAL250004723964	0	37	-1.0	-50.82	301.21	2.33	-48.49
CN1C=C(N2C=C(C(=O)[N-]S(C)(=O)=O)C=CC2=O)C=N1	REAL250004723965	0	31	-1.0	-46.93	284.64	0.36	-46.57
CC1=NN(CC(F)F)C(C)=C1C(=O)[N-]S(C)(=O)=O	REAL250004723966	0	30	-1.0	-52.12	284.64	0.35	-51.77
CC1=NN=C(C2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2)O1	REAL250004723967	0	29	-1.0	-51.25	277.32	-2.76	-54.01
CN(C)C1=NC2=CC=CC=C2C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723968	0	34	-1.0	-52.75	295.44	2.42	-50.33
CS(=O)(=O)[N-]C(=O)C1=C(Br)N=CS1	REAL250004723969	0	17	-1.0	-47.67	208.57	-1.90	-49.57
CC(C(=O)[N-]S(C)(=O)=O)N1N=NN=C1C(C)(C)C	REAL250004723970	0	34	-1.0	-53.47	289.56	-0.55	-54.02
C=CCOC1=CC(OC)=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004723971	0	33	-1.0	-56.77	295.96	1.77	-55.00
CS(=O)(=O)[N-]C(=O)CC1=CC=CC([N+](=O)[O-])=C1	REAL250004723972	0	26	-1.0	-47.82	255.10	1.81	-46.01
CS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC(F)(F)F)=C1	REAL250004723973	0	28	-1.0	-45.42	272.88	0.94	-44.48
CC(C)(C)C1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723974	0	36	-1.0	-47.89	303.08	3.47	-44.42
CS(=O)(=O)[N-]C(=O)C1=CC=NC(OC2CCOC2)=C1	REAL250004723975	0	32	-1.0	-50.73	288.49	-2.18	-52.91
CS(=O)(=O)[N-]C(=O)CC1=CC=C2COCC2=C1	REAL250004723976	0	29	-1.0	-47.20	262.85	0.44	-46.76
CC1=CC(Br)=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004723977	0	24	-1.0	-48.34	247.20	1.83	-46.51
CC(C(=O)[N-]S(C)(=O)=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL250004723978	0	29	-1.0	-41.72	277.06	2.35	-39.37
CN1N=NC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C21	REAL250004723979	0	26	-1.0	-47.12	247.53	-0.85	-47.97
CS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=C(F)C=C1	REAL250004723980	0	28	-1.0	-43.36	267.62	-0.97	-44.33
CC(C)C(C(=O)[N-]S(C)(=O)=O)[NH+]1CCCCC1	REAL250004723981	0	39	0.0	-34.49	288.81	2.97	-31.52
CS(=O)(=O)[N-]C(=O)CN1CCN(C2=CC=CC=N2)CC1	REAL250004723982	0	37	-1.0	-49.45	308.59	-1.16	-50.61
CS(=O)(=O)[N-]C(=O)CN1CCN(S(C)(=O)=O)CC1	REAL250004723983	0	34	-1.0	-52.88	297.40	-4.99	-57.87
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CCCC2)N=C1	REAL250004723984	0	34	-1.0	-46.34	297.71	0.42	-45.92
CNC1=C(C(=O)[N-]S(C)(=O)=O)C=CC=C1[N+](=O)[O-]	REAL250004723985	0	28	-1.0	-45.81	259.26	0.53	-45.28
CC(C)(C)OC(=O)NCC1(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004723986	0	38	-1.0	-49.05	325.63	-0.76	-49.81
CC1=NC(C(=O)[N-]S(C)(=O)=O)=C(C2=CC=CC=C2)O1	REAL250004723987	0	30	-1.0	-56.35	280.18	-0.55	-56.90
CC1=CC(Cl)=C(C(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004723988	0	27	-1.0	-51.78	256.07	2.24	-49.54
CS(=O)(=O)[N-]C(=O)C1=C(C2CCCC2)N=CS1	REAL250004723989	0	30	-1.0	-49.69	271.88	0.84	-48.85
CC(C)C1CC(CC(=O)[N-]S(C)(=O)=O)CCO1	REAL250004723990	0	37	-1.0	-45.31	288.89	0.96	-44.35
CC1=CC=C(C2=CC=C(C(=O)[N-]S(C)(=O)=O)S2)O1	REAL250004723991	0	28	-1.0	-50.72	280.22	2.22	-48.50
CC1(CN2C=C(C(=O)[N-]S(C)(=O)=O)N=N2)COC1	REAL250004723992	0	31	-1.0	-52.54	278.90	-2.51	-55.05
COC1=CC2=C(C=C1C(=O)[N-]S(C)(=O)=O)OCO2	REAL250004723993	0	28	-1.0	-53.11	257.82	-0.37	-53.48
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1N1C=NN=N1	REAL250004723994	0	30	-1.0	-48.50	279.83	0.29	-48.21
COC1=CC=C(C(=O)NCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004723995	0	32	-1.0	-46.09	290.63	-1.74	-47.83
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1CCCCC1	REAL250004723996	0	37	-1.0	-50.21	308.46	2.16	-48.05
CS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004723997	0	21	-1.0	-47.09	226.25	-2.13	-49.22
CS(=O)(=O)[N-]C(=O)C1=C2CCCC2=NC2=CC=CC=C21	REAL250004723998	0	33	-1.0	-56.37	291.33	2.46	-53.91
CCCN(CC)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004723999	0	37	-1.0	-51.12	318.10	3.05	-48.07
CS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004724000	0	24	-1.0	-52.72	235.67	-1.95	-54.67
CC1CCN(C2=CC=C(C(=O)[N-]S(C)(=O)=O)C=N2)CC1	REAL250004724001	0	38	-1.0	-48.28	315.88	1.83	-46.45
CCN(CC)C(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004724002	0	38	-1.0	-49.23	303.70	1.12	-48.11
CC[NH+](CC)C(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004724002	1	39	0.0	-36.36	304.35	3.12	-33.24
CS(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004724003	0	24	-1.0	-51.11	236.09	-0.95	-52.06
CN1C=C(C2=CC=C(F)C(C(=O)[N-]S(C)(=O)=O)=C2)C=N1	REAL250004724004	0	31	-1.0	-61.00	289.10	1.91	-59.09
CC(C)(C)OC(=O)NCCCCC(=O)[N-]S(C)(=O)=O	REAL250004724005	0	40	-1.0	-51.11	336.38	-0.52	-51.63
CN1C=NC(C2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2)=N1	REAL250004724006	0	30	-1.0	-55.82	282.56	2.68	-53.14
CC1=NN(C(C)(C)C)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004724007	0	33	-1.0	-52.14	286.90	0.83	-51.31
CC(C)OC1=CN=C(C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004724008	0	29	-1.0	-47.71	269.30	-2.87	-50.58
COCCN1C=C(C(=O)[N-]S(C)(=O)=O)C(C)=N1	REAL250004724009	0	31	-1.0	-49.87	282.23	-1.26	-51.13
CS(=O)(=O)[N-]C(=O)C12CC(C3=CC=CC=C3)(C1)C2	REAL250004724010	0	32	-1.0	-49.42	284.58	3.65	-45.77
CC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004724011	0	29	-1.0	-44.08	272.03	2.33	-41.75
COC1=CC=C2CCC(C(=O)[N-]S(C)(=O)=O)C2=C1	REAL250004724012	0	32	-1.0	-50.30	278.72	1.51	-48.79
CS(=O)(=O)[N-]C(=O)C1=CC=CC(Br)=C1F	REAL250004724013	0	21	-1.0	-53.68	229.64	1.22	-52.46
COC(=O)C12CCC(C(=O)[N-]S(C)(=O)=O)(CC1)C2	REAL250004724014	0	34	-1.0	-52.89	291.32	1.54	-51.35
CCN1C=C([N+](=O)[O-])C(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004724015	0	26	-1.0	-63.26	253.46	0.48	-62.78
CC1=CSC(C(=O)[N-]S(C)(=O)=O)=C1Cl	REAL250004724016	0	21	-1.0	-49.90	229.25	0.58	-49.32
COC1=CC(OC2CC2)=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004724017	0	33	-1.0	-55.54	292.25	1.93	-53.61
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004724018	0	31	-1.0	-51.08	270.21	3.16	-47.92
CCCCN1N=CC(C(=O)[N-]S(C)(=O)=O)=C1CC	REAL250004724019	0	36	-1.0	-50.53	311.56	1.84	-48.69
CC(C)([N-]C(=O)C(F)(F)F)C(=O)[N-]S(C)(=O)=O	REAL250004724020	0	26	-2.0	-100.38	255.76	-3.89	-104.27
CCC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1CCC(C)C	REAL250004724021	0	39	-1.0	-50.29	329.14	2.34	-47.95
CN1N=C(Br)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004724022	0	21	-1.0	-44.25	225.15	-0.78	-45.03
CC(C)CC1=CC=C([C@H](C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724023	0	39	-1.0	-48.23	325.00	4.35	-43.88
CS(=O)(=O)[N-]C(=O)CC1=CC=C2NC(=O)NC2=C1	REAL250004724024	0	28	-1.0	-47.93	262.66	-2.04	-49.97
CCCOC1=CC=CN=C1C(=O)[N-]S(C)(=O)=O	REAL250004724025	0	30	-1.0	-60.77	271.20	0.78	-59.99
COCCOC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724026	0	35	-1.0	-50.55	311.87	0.64	-49.91
COC(C)(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1F	REAL250004724027	0	31	-1.0	-51.52	265.94	1.29	-50.23
CCC1=NN(C)C(CC)=C1CC(=O)[N-]S(C)(=O)=O	REAL250004724028	0	36	-1.0	-52.01	311.75	1.38	-50.63
CCOC1=C(Cl)C=CC=C1CC(=O)[N-]S(C)(=O)=O	REAL250004724029	0	31	-1.0	-51.21	294.59	2.02	-49.19
CCC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C(CC)CC	REAL250004724030	0	39	-1.0	-51.42	327.46	2.47	-48.95
CC1=CN2C=CN=C(C(=O)[N-]S(C)(=O)=O)C2=N1	REAL250004724031	0	26	-1.0	-65.55	248.82	-0.02	-65.57
C[C@H](OC1=CC=C(Cl)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004724032	0	28	-1.0	-48.30	270.15	2.05	-46.25
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CN1CCOCC1	REAL250004724033	0	37	-1.0	-51.05	307.16	-0.12	-51.17
CS(=O)(=O)[N-]C(=O)CCOCC(F)(F)C(F)(F)F	REAL250004724034	0	27	-1.0	-42.71	272.29	-0.22	-42.93
CS(=O)(=O)[N-]C(=O)C1C2CCC(O2)C1C(F)(F)F	REAL250004724035	0	29	-1.0	-53.59	253.33	-0.12	-53.71
CS(=O)(=O)[N-]C(=O)C1=CN(CC(F)(F)F)N=C1	REAL250004724036	0	24	-1.0	-50.38	248.29	-0.38	-50.76
CC(=O)NC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1C	REAL250004724037	0	31	-1.0	-51.62	273.44	0.33	-51.29
CC(C)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1Cl	REAL250004724038	0	30	-1.0	-49.46	278.30	2.90	-46.56
CCCN1C(C(=O)[N-]S(C)(=O)=O)=CC2=CC=CC=C21	REAL250004724039	0	34	-1.0	-51.75	298.33	4.19	-47.56
CS(=O)(=O)[N-]C(=O)CC1CCC2(CC1)OCCO2	REAL250004724040	0	36	-1.0	-49.08	292.20	0.26	-48.82
CC1C(=O)CCC(C(=O)[N-]S(C)(=O)=O)C1(C)C	REAL250004724041	0	35	-1.0	-46.97	274.76	0.94	-46.03
CC1=CC=C(C2=NNC(C(=O)[N-]S(C)(=O)=O)=C2)C=C1C	REAL250004724042	0	34	-1.0	-47.54	303.73	1.63	-45.91
COC1C2CC3CC1CC(C(=O)[N-]S(C)(=O)=O)(C3)C2	REAL250004724043	0	39	-1.0	-55.49	299.43	1.49	-54.00
CN1C=C(C2=NN(C)C=C2C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004724044	0	31	-1.0	-58.92	286.57	-0.47	-59.39
CC1=C(C)C(C(=O)[N-]S(C)(=O)=O)=C(C2=CC=CC=C2)O1	REAL250004724045	0	34	-1.0	-58.83	304.90	3.43	-55.40
CCCC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1Cl	REAL250004724046	0	30	-1.0	-47.22	281.43	3.13	-44.09
CC(=O)NC1=CC=C(C)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724047	0	31	-1.0	-62.30	276.68	0.08	-62.22
CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)[N-]S(C)(=O)=O	REAL250004724048	0	35	-1.0	-61.02	297.47	0.44	-60.58
CS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCCC2	REAL250004724049	0	30	-1.0	-53.89	256.11	0.88	-53.01
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004724050	0	24	-1.0	-52.89	240.40	0.90	-51.99
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(Cl)=C2O1	REAL250004724051	0	24	-1.0	-51.58	250.72	1.36	-50.22
CC1=C(C)C=C2OC(C(=O)[N-]S(C)(=O)=O)=CC2=C1	REAL250004724052	0	30	-1.0	-52.15	272.95	2.07	-50.08
CS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2F)CC1	REAL250004724053	0	31	-1.0	-54.85	278.78	3.68	-51.17
CC1=CC=CC=C1C1(C(=O)[N-]S(C)(=O)=O)CCC1	REAL250004724054	0	34	-1.0	-49.98	283.13	3.08	-46.90
COC1=CC=C(OC)C(C2CC2C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724055	0	36	-1.0	-54.58	312.65	1.14	-53.44
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(OCC2CC2)=C1	REAL250004724056	0	36	-1.0	-57.35	314.73	2.77	-54.58
CC(C)(C(=O)[N-]S(C)(=O)=O)C1=CC=CC(Cl)=C1F	REAL250004724057	0	30	-1.0	-53.60	277.98	2.51	-51.09
CS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)SC=N1	REAL250004724058	0	27	-1.0	-54.62	266.96	1.17	-53.45
CN1N=CC(C(=O)[N-]S(C)(=O)=O)=C1Br	REAL250004724059	0	21	-1.0	-47.25	226.38	-1.34	-48.59
COC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C(F)=C1	REAL250004724060	0	27	-1.0	-52.20	263.78	1.28	-50.92
COC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1=CC=CC=C1	REAL250004724061	0	32	-1.0	-54.00	298.62	1.11	-52.89
CC1=CC2=C(C=C1C)C(C(=O)[N-]S(C)(=O)=O)CO2	REAL250004724062	0	32	-1.0	-52.13	279.04	1.36	-50.77
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C=N1	REAL250004724063	0	24	-1.0	-53.36	239.61	-1.80	-55.16
CC1=C(Br)SC=C1C(=O)[N-]S(C)(=O)=O	REAL250004724064	0	21	-1.0	-46.41	232.24	0.73	-45.68
CC(=O)C1=CC(C(=O)[N-]S(C)(=O)=O)=C(C)N=C1C	REAL250004724065	0	31	-1.0	-44.96	272.54	0.42	-44.54
CS(=O)(=O)[N-]C(=O)C1=NN(CC2=CC=CC=C2)C=C1	REAL250004724066	0	31	-1.0	-58.66	289.65	2.10	-56.56
C=CCSC1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004724067	0	29	-1.0	-53.86	274.50	2.94	-50.92
CS(=O)(=O)[N-]C(=O)C1(CC2=CC=C(F)C=C2)CC1	REAL250004724068	0	31	-1.0	-46.66	266.80	3.90	-42.76
CSC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1[N+](=O)[O-]	REAL250004724069	0	27	-1.0	-65.45	271.03	3.30	-62.15
CS(=O)(=O)[N-]C(=O)C1=CN=C(Cl)C(C2CC2)=C1	REAL250004724070	0	27	-1.0	-44.56	263.22	1.20	-43.36
CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL250004724071	0	24	-1.0	-44.27	248.75	1.62	-42.65
CC(C)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1[N+](=O)[O-]	REAL250004724072	0	32	-1.0	-50.95	289.50	3.05	-47.90
CS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2Cl)CC1	REAL250004724073	0	31	-1.0	-50.05	284.93	4.00	-46.05
CC[C@@H](NC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004724074	0	37	-1.0	-44.31	305.47	-1.29	-45.60
COCCOC1=CC=CC(C=CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004724075	0	36	-1.0	-54.19	321.76	1.15	-53.04
CC(C(=O)[N-]S(C)(=O)=O)C1=CN(C)C2=CC=CC=C12	REAL250004724076	0	34	-1.0	-51.49	300.17	3.48	-48.01
COC1=CC(C)=C(C(=O)[N-]S(C)(=O)=O)C=C1Cl	REAL250004724077	0	28	-1.0	-47.12	265.93	1.04	-46.08
CCCCN1C=C(C(=O)[N-]S(C)(=O)=O)C(C)=N1	REAL250004724078	0	33	-1.0	-51.15	291.55	1.22	-49.93
CN1N=C2C=CC=CC2=C1C(=O)[N-]S(C)(=O)=O	REAL250004724079	0	27	-1.0	-51.40	248.44	0.96	-50.44
CC1=COC(C2=CC=CC=C2)=C1C(=O)[N-]S(C)(=O)=O	REAL250004724080	0	31	-1.0	-57.96	283.79	2.63	-55.33
CCOC1=C2C(CC(=O)[N-]S(C)(=O)=O)=CNC2=CC=C1	REAL250004724081	0	35	-1.0	-56.99	308.78	1.46	-55.53
CC1=C(C(=O)[N-]S(C)(=O)=O)OC(CC2CC2)=N1	REAL250004724082	0	30	-1.0	-48.61	274.69	-1.21	-49.82
CS(=O)(=O)[N-]C(=O)C1=NNC2=C1CCCCC2	REAL250004724083	0	31	-1.0	-56.91	259.86	-0.31	-57.22
CS(=O)(=O)[N-]C(=O)C1=C2CCCCCC2=NN1	REAL250004724083	1	31	-1.0	-47.89	259.88	-0.32	-48.21
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=C2)N=C1	REAL250004724084	0	27	-1.0	-46.98	257.55	2.23	-44.75
CCN(CC)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004724085	0	34	-1.0	-51.18	296.61	2.29	-48.89
CC(=O)[C@@H]1C[C@H](CC(=O)[N-]S(C)(=O)=O)C1(C)C	REAL250004724086	0	35	-1.0	-47.71	289.90	1.75	-45.96
C=CCC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004724087	0	31	-1.0	-47.77	273.31	3.47	-44.30
COC1=NC=C(C=CC(=O)[N-]S(C)(=O)=O)C=N1	REAL250004724088	0	27	-1.0	-48.37	258.71	-3.62	-51.99
COCC1=CC=CC(CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004724089	0	31	-1.0	-48.51	281.94	0.86	-47.65
CS(=O)(=O)[N-]C(=O)CCC1=CC=CC2=C1OCO2	REAL250004724090	0	30	-1.0	-51.28	274.34	0.60	-50.68
CS(=O)(=O)[N-]C(=O)C1CCCCS1(=O)=O	REAL250004724091	0	27	-1.0	-62.34	248.59	-3.22	-65.56
CS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC(F)=C2)CCC1	REAL250004724092	0	34	-1.0	-46.88	286.58	4.30	-42.58
CS(=O)(=O)[N-]C(=O)C1(CCOCC2=CC=CC=C2)CC1	REAL250004724093	0	38	-1.0	-51.38	335.01	3.23	-48.15
CS(=O)(=O)[N-]C(=O)C1=COC(C2CCCCC2)=N1	REAL250004724094	0	33	-1.0	-50.59	287.67	-1.02	-51.61
C[C@H](OCC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004724095	0	31	-1.0	-51.97	281.57	2.13	-49.84
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN=CN=C2)C=C1F	REAL250004724096	0	29	-1.0	-55.11	273.11	2.06	-53.05
CS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004724097	0	28	-1.0	-53.58	259.14	-0.29	-53.87
CC1=C(C)C=C2C(C(=O)[N-]S(C)(=O)=O)=COC2=C1	REAL250004724098	0	30	-1.0	-55.77	271.61	2.01	-53.76
CN1C=C(Br)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004724099	0	22	-1.0	-49.72	230.26	1.04	-48.68
CC(C)C(C(=O)[N-]S(C)(=O)=O)N1CC(C)OC(C)C1	REAL250004724100	0	42	-1.0	-47.04	325.53	0.20	-46.84
CCCCCC[N@H+](C)CC(=O)[N-]S(C)(=O)=O	REAL250004724101	0	38	0.0	-38.71	306.18	2.61	-36.10
CCCCCC[N@@H+](C)CC(=O)[N-]S(C)(=O)=O	REAL250004724101	1	38	0.0	-38.72	306.17	2.61	-36.11
CCCCCCN(C)CC(=O)[N-]S(C)(=O)=O	REAL250004724101	1	37	-1.0	-46.41	304.33	0.35	-46.06
CCC(CC)C(C(=O)[N-]S(C)(=O)=O)N1CCOCC1	REAL250004724102	0	42	-1.0	-46.81	308.97	0.76	-46.05
CS(=O)(=O)[N-]C(=O)CCCCCC1=CC=C(F)C=C1	REAL250004724103	0	36	-1.0	-48.35	319.19	4.36	-43.99
CC12CC3(C)CC(C)(C1)CC(C(=O)[N-]S(C)(=O)=O)(C2)C3	REAL250004724104	0	44	-1.0	-52.50	329.57	3.82	-48.68
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(OC)=C1Cl	REAL250004724105	0	29	-1.0	-51.42	278.36	0.88	-50.54
CC(CC(=O)[N-]S(C)(=O)=O)NC(=O)OC(C)(C)C	REAL250004724106	0	37	-1.0	-51.35	312.73	-0.81	-52.16
CC(C)(C)OC(=O)N1CC(CC(=O)[N-]S(C)(=O)=O)C1	REAL250004724107	0	38	-1.0	-47.97	321.98	0.53	-47.44
CC(C)(C)C1=NN=C2C=CC(C(=O)[N-]S(C)(=O)=O)=CN21	REAL250004724108	0	35	-1.0	-45.17	301.78	2.93	-42.24
CCC1=NC(C2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2)=NN1	REAL250004724109	0	33	-1.0	-53.51	302.98	1.93	-51.58
COC1=CC=C(F)C=C1CC(=O)[N-]S(C)(=O)=O	REAL250004724110	0	28	-1.0	-49.66	261.59	0.57	-49.09
CS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=N1	REAL250004724111	0	28	-1.0	-51.64	264.99	0.13	-51.51
CS(=O)(=O)[N-]C(=O)CC1(CSC2=CC=CC=C2)CC1	REAL250004724112	0	35	-1.0	-48.71	315.39	4.32	-44.39
CC1=CN(C2=CC=CC=C2)N=C1C(=O)[N-]S(C)(=O)=O	REAL250004724113	0	31	-1.0	-58.39	282.54	2.23	-56.16
CCN1C=C(C2=NN(C)C=C2C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004724114	0	34	-1.0	-58.80	308.11	0.41	-58.39
CS(=O)(=O)[N-]C(=O)C1=C(C2=CC=C(F)C=C2)OC=N1	REAL250004724115	0	27	-1.0	-51.82	265.06	-1.20	-53.02
CS(=O)C1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724116	0	26	-1.0	-50.59	256.70	-0.86	-51.45
CS(=O)(=O)[N-]C(=O)CCC1=CN=CC2=CC=CC=C21	REAL250004724117	0	32	-1.0	-49.98	286.18	2.30	-47.68
COC(=O)CC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724118	0	30	-1.0	-57.56	281.45	2.00	-55.56
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NNC=N2)C=C1	REAL250004724119	0	27	-1.0	-55.21	259.55	1.44	-53.77
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NN=CN2)C=C1	REAL250004724119	1	27	-1.0	-56.50	257.99	1.78	-54.72
CC(NC(=O)CC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004724120	0	36	-1.0	-43.85	299.58	-0.61	-44.46
CCOC1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004724121	0	35	-1.0	-50.34	308.12	2.64	-47.70
CC1=CC(C=CC(=O)[N-]S(C)(=O)=O)=CC=C1OC(C)C	REAL250004724122	0	38	-1.0	-50.36	326.04	3.26	-47.10
CS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=C(Cl)C=N1	REAL250004724123	0	28	-1.0	-47.93	281.74	0.61	-47.32
CC1=NN(C)C(N2C=CC=N2)=C1C(=O)[N-]S(C)(=O)=O	REAL250004724124	0	31	-1.0	-62.25	285.39	0.61	-61.64
CS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004724125	0	22	-1.0	-44.39	240.68	1.37	-43.02
CC1=CN(C2=C(C(=O)[N-]S(C)(=O)=O)C(C)=NN2C)N=C1	REAL250004724126	0	34	-1.0	-62.24	307.29	1.29	-60.95
C=CCCC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004724127	0	34	-1.0	-49.29	299.04	3.65	-45.64
CCC1=CC(C(=O)[N-]S(C)(=O)=O)=CN(C)C1=O	REAL250004724128	0	30	-1.0	-46.06	271.15	0.79	-45.27
CS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC(C#N)=C2)C=C1	REAL250004724129	0	29	-1.0	-61.94	284.95	1.98	-59.96
C[C@@H](NC(=O)CCC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004724130	0	37	-1.0	-45.24	327.79	1.29	-43.95
CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C2=NC=CC=C12	REAL250004724131	0	26	-1.0	-47.50	257.01	1.47	-46.03
CC1=CN(C2=CC=C(F)C=C2)N=C1C(=O)[N-]S(C)(=O)=O	REAL250004724132	0	31	-1.0	-55.60	288.94	2.30	-53.30
CS(=O)(=O)[N-]C(=O)C(F)C1=CC=C(C(F)(F)F)C=C1	REAL250004724133	0	27	-1.0	-45.10	269.59	2.17	-42.93
CS(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004724134	0	30	-1.0	-54.85	263.08	1.14	-53.71
CCC(C)(C)C1CCC(CC(=O)[N-]S(C)(=O)=O)CC1	REAL250004724135	0	45	-1.0	-47.16	329.75	3.87	-43.29
CC(C)(CC(=O)[N-]S(C)(=O)=O)CC(=O)C1=CC=CC=C1	REAL250004724136	0	38	-1.0	-52.82	312.39	3.51	-49.31
CC(C(=O)[N-]S(C)(=O)=O)C1=CC=C(C(F)(F)F)C=C1	REAL250004724137	0	30	-1.0	-44.78	282.55	2.66	-42.12
CC1=CC=C2OC(C(=O)[N-]S(C)(=O)=O)CCC2=C1	REAL250004724138	0	32	-1.0	-53.14	280.72	2.71	-50.43
CCN1N=CC2=CC(C(=O)[N-]S(C)(=O)=O)=C(C)N=C21	REAL250004724139	0	32	-1.0	-47.32	287.00	1.18	-46.14
COC1=C(C(=O)[N-]S(C)(=O)=O)C=CC=C1[N+](=O)[O-]	REAL250004724140	0	27	-1.0	-52.00	257.54	2.03	-49.97
CCC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(C)(=O)=O	REAL250004724141	0	34	-1.0	-50.02	292.30	3.73	-46.29
COCCOC1=CN=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724142	0	31	-1.0	-51.91	284.52	-1.77	-53.68
CCOC(=O)OC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724143	0	31	-1.0	-49.92	292.93	2.50	-47.42
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC2=CC=CC=C2)C=N1	REAL250004724144	0	31	-1.0	-49.71	290.71	1.61	-48.10
CN1N=NC2=C(C(=O)[N-]S(C)(=O)=O)C=CN=C21	REAL250004724145	0	25	-1.0	-60.28	242.48	-1.63	-61.91
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1=CC=NC=C1	REAL250004724146	0	31	-1.0	-55.79	286.13	2.65	-53.14
CC(C)(COCC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004724147	0	37	-1.0	-46.42	320.66	2.58	-43.84
CS(=O)(=O)[N-]C(=O)C1=CC=NC=C1OC1=CC=CC=C1	REAL250004724148	0	31	-1.0	-52.45	286.04	2.56	-49.89
CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC1=CC=CC=C1	REAL250004724149	0	31	-1.0	-59.31	286.86	2.49	-56.82
CC1=NN(C)C(Br)=C1C(=O)[N-]S(C)(=O)=O	REAL250004724150	0	24	-1.0	-48.81	250.91	-0.79	-49.60
CS(=O)(=O)[N-]C(=O)C1C2C3CC4C5CC(C2C35)C41	REAL250004724151	0	34	-1.0	-52.73	262.63	2.75	-49.98
COC1=CC=C2OC=C(C(=O)[N-]S(C)(=O)=O)C2=C1	REAL250004724152	0	28	-1.0	-59.08	262.08	0.07	-59.01
CS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004724153	0	28	-1.0	-50.34	253.19	2.42	-47.92
CC(C)C(NC(=O)C(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004724154	0	39	-1.0	-44.19	313.17	0.54	-43.65
CS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004724155	0	30	-1.0	-45.52	252.81	1.18	-44.34
CS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CN=N2)=C1	REAL250004724156	0	26	-1.0	-55.87	252.07	-1.34	-57.21
CS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)SC=N1	REAL250004724157	0	20	-1.0	-54.38	229.91	-1.55	-55.93
CS(=O)(=O)[N-]C(=O)C1CCCN1C(=O)C(F)(F)F	REAL250004724158	0	28	-1.0	-54.72	265.57	-0.73	-55.45
CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH+]2CCCC2)C=C1	REAL250004724159	0	37	0.0	-72.30	306.78	3.54	-68.76
CN(C)C1=CC=CC(CCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004724160	0	35	-1.0	-48.40	300.81	2.36	-46.04
CN1C=C(OC2=CC=CC=C2C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004724161	0	32	-1.0	-58.32	295.20	2.18	-56.14
CS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004724162	0	21	-1.0	-44.26	234.15	0.87	-43.39
CC1=NC=C(C(=O)[N-]S(C)(=O)=O)C(C2CC2)=N1	REAL250004724163	0	29	-1.0	-45.88	263.46	0.78	-45.10
CC1=CC=C2C(C(=O)[N-]S(C)(=O)=O)=CSC2=C1	REAL250004724164	0	27	-1.0	-53.69	260.11	2.46	-51.23
CS(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C2C1=O	REAL250004724165	0	32	-1.0	-60.75	285.70	1.61	-59.14
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)(F)Cl)C=C1	REAL250004724166	0	25	-1.0	-45.85	260.88	0.88	-44.97
CN1CC(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C2C1=O	REAL250004724167	0	32	-1.0	-52.66	282.88	1.17	-51.49
CCCCCCCCCC(C)CC(=O)[N-]S(C)(=O)=O	REAL250004724168	0	47	-1.0	-45.98	373.81	5.60	-40.38
CN1C=C2C(=N1)CCCC2C(=O)[N-]S(C)(=O)=O	REAL250004724169	0	31	-1.0	-50.11	266.82	0.78	-49.33
CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1	REAL250004724170	0	40	0.0	-72.92	324.10	4.27	-68.65
COC1=CC=CC(C(C)CCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004724171	0	40	-1.0	-49.16	335.05	3.15	-46.01
CC1=CC(F)=CC(N2C=C(C(=O)[N-]S(C)(=O)=O)N=N2)=C1	REAL250004724172	0	30	-1.0	-49.56	287.96	0.88	-48.68
CC(CC(=O)[N-]S(C)(=O)=O)C1=CNC2=CC=CC=C12	REAL250004724173	0	34	-1.0	-50.83	296.30	2.49	-48.34
CC1=NC2=C(CCCC2C(=O)[N-]S(C)(=O)=O)S1	REAL250004724174	0	30	-1.0	-53.75	272.77	1.03	-52.72
CC1=C(C(=O)[N-]S(C)(=O)=O)SC2=CC(C)=C(C)C=C21	REAL250004724175	0	33	-1.0	-51.65	296.30	3.68	-47.97
CS(=O)(=O)[N-]C(=O)CC1CC(C2=CC=CC=C2)C1	REAL250004724176	0	34	-1.0	-47.52	291.60	3.72	-43.80
CS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004724177	0	31	-1.0	-52.81	270.22	3.13	-49.68
CSC1=C(F)C=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004724178	0	25	-1.0	-50.77	250.27	1.65	-49.12
CN1N=CC(C(=O)[N-]S(C)(=O)=O)=C1CC1=CC=CC=C1	REAL250004724179	0	34	-1.0	-53.93	296.79	2.19	-51.74
CC(=O)C1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1C	REAL250004724180	0	29	-1.0	-47.32	263.12	1.73	-45.59
CS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004724181	0	24	-1.0	-43.29	238.38	-0.17	-43.46
CS(=O)(=O)[N-]C(=O)C1CCC(C(F)(F)F)CC1	REAL250004724182	0	30	-1.0	-48.40	259.89	1.44	-46.96
CC1=C(C(=O)[N-]S(C)(=O)=O)SC(C2CC2)=N1	REAL250004724183	0	27	-1.0	-49.04	259.48	0.42	-48.62
CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=CC=C12	REAL250004724184	0	27	-1.0	-48.91	251.46	2.82	-46.09
CN1C=C(C(=O)[N-]S(C)(=O)=O)C(C2=COC=C2)=N1	REAL250004724185	0	28	-1.0	-54.10	265.04	-0.14	-54.24
CC1=C(C(=O)[N-]S(C)(=O)=O)SC2=NC=CC(C)=C12	REAL250004724186	0	29	-1.0	-51.99	266.15	1.04	-50.95
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1C1CC1	REAL250004724187	0	32	-1.0	-52.19	281.97	2.02	-50.17
CS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=NC=C2)C=C1	REAL250004724188	0	27	-1.0	-56.04	259.26	-0.15	-56.19
CS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=[NH+]C=C2)C=C1	REAL250004724188	1	28	0.0	-79.50	262.63	0.30	-79.20
CC(=O)N[C@H](CC1CCC1)C(=O)[N-]S(C)(=O)=O	REAL250004724189	0	34	-1.0	-57.87	285.50	0.53	-57.34
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004724190	0	25	-1.0	-45.86	240.71	-0.83	-46.69
CS(=O)(=O)[N-]C(=O)C1COCCN1CC(F)F	REAL250004724191	0	30	-1.0	-44.08	257.84	-3.28	-47.36
CC(C)C(C(=O)[N-]S(C)(=O)=O)C1=CC=CN=C1	REAL250004724192	0	32	-1.0	-49.25	273.31	1.65	-47.60
CC1C(C(=O)[N-]S(C)(=O)=O)C1C1=CC=CC=C1	REAL250004724193	0	31	-1.0	-49.98	270.71	2.97	-47.01
COC(=O)[C@H]1CC[C@H](C(=O)[N-]S(C)(=O)=O)CC1	REAL250004724194	0	33	-1.0	-47.72	283.70	1.35	-46.37
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(Cl)S1	REAL250004724195	0	25	-1.0	-45.31	264.23	2.29	-43.02
CC1=NC(CN2C=C(C(=O)[N-]S(C)(=O)=O)N=N2)=NO1	REAL250004724196	0	28	-1.0	-55.96	276.91	-3.88	-59.84
CCSC1=NC=CN=C1C(=O)[N-]S(C)(=O)=O	REAL250004724197	0	26	-1.0	-53.30	255.05	-1.15	-54.45
CS(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004724198	0	24	-1.0	-55.63	242.63	-0.63	-56.26
COC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1[N+](=O)[O-]	REAL250004724199	0	27	-1.0	-65.65	260.95	1.59	-64.06
CC(C(=O)[N-]S(C)(=O)=O)N(C)CC(F)(F)F	REAL250004724200	0	28	-1.0	-48.49	250.37	-1.73	-50.22
CN1C=C(C(=O)[N-]S(C)(=O)=O)C2=CC(F)=CC=C21	REAL250004724201	0	28	-1.0	-61.53	265.04	2.23	-59.30
CN1N=CC2=C1CC(C(=O)[N-]S(C)(=O)=O)CC2	REAL250004724202	0	31	-1.0	-47.02	268.31	0.49	-46.53
CS(=O)C1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724203	0	29	-1.0	-56.92	279.09	-0.26	-57.18
CCN1C=C(C(=O)[N-]S(C)(=O)=O)C(C(F)(F)F)=N1	REAL250004724204	0	27	-1.0	-52.75	264.81	0.05	-52.70
CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004724205	0	28	-1.0	-47.27	261.20	2.58	-44.69
CC1=NC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C2O1	REAL250004724206	0	26	-1.0	-53.92	248.08	-1.77	-55.69
CC1=NC2=C(C(=O)[N-]S(C)(=O)=O)C=CC=C2O1	REAL250004724207	0	26	-1.0	-62.98	247.68	-1.57	-64.55
CS(=O)(=O)[N-]C(=O)C1CCCN1C1=CC=CC=C1	REAL250004724208	0	33	-1.0	-54.14	277.96	1.00	-53.14
CS(=O)(=O)[N-]C(=O)CC1=CC=CC(N2CCCC2=O)=C1	REAL250004724209	0	35	-1.0	-52.51	304.20	2.25	-50.26
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(F)=C1Cl	REAL250004724210	0	24	-1.0	-54.28	243.91	1.69	-52.59
CC1=NN(CC(=O)[N-]S(C)(=O)=O)C=C1C1=CC=CC=C1	REAL250004724211	0	34	-1.0	-53.91	306.45	2.70	-51.21
CC(OC1=CC=CC2=CC=CC=C21)C(=O)[N-]S(C)(=O)=O	REAL250004724212	0	34	-1.0	-54.63	298.72	3.81	-50.82
CS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1F	REAL250004724213	0	25	-1.0	-55.15	245.03	-0.94	-56.09
CC1=C(CC(=O)[N-]S(C)(=O)=O)C=CC=C1[N+](=O)[O-]	REAL250004724214	0	29	-1.0	-47.48	266.34	2.13	-45.35
CC1=C(C(=O)[N-]S(C)(=O)=O)N=NN1CC1CCCC1	REAL250004724215	0	36	-1.0	-52.02	299.49	0.46	-51.56
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CCOC2)C=C1	REAL250004724216	0	33	-1.0	-51.28	289.72	0.21	-51.07
CS(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004724217	0	27	-1.0	-47.30	251.65	1.27	-46.03
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(OC(F)F)=C1	REAL250004724218	0	29	-1.0	-53.65	270.96	0.55	-53.10
CC(C(=O)[N-]S(C)(=O)=O)S(=O)(=O)C1CCOCC1	REAL250004724219	0	34	-1.0	-63.43	295.91	-2.87	-66.30
CS(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CN21	REAL250004724220	0	28	-1.0	-43.75	251.46	0.97	-42.78
CC1(C)COC2=C(C(=O)[N-]S(C)(=O)=O)C=CC=C21	REAL250004724221	0	32	-1.0	-60.29	280.35	2.39	-57.90
CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1N1C=CC=N1	REAL250004724222	0	28	-1.0	-59.89	264.97	1.97	-57.92
CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C(N)=O	REAL250004724223	0	31	-1.0	-61.31	274.23	-1.30	-62.61
CS(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CCCCC1	REAL250004724224	0	43	-1.0	-44.48	305.28	5.13	-39.35
CS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C2C1=O	REAL250004724225	0	30	-1.0	-58.34	277.40	2.06	-56.28
CC1=CC=CC2=C1C(C)CC2CC(=O)[N-]S(C)(=O)=O	REAL250004724226	0	37	-1.0	-47.99	303.43	3.96	-44.03
CS(=O)(=O)[N-]C(=O)CCOCC(F)(F)C(F)F	REAL250004724227	0	27	-1.0	-45.82	266.55	-0.32	-46.14
CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1N1C=CC=N1	REAL250004724228	0	32	-1.0	-61.11	294.37	3.13	-57.98
COCCOC1CCC(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004724229	0	38	-1.0	-48.53	316.97	-0.07	-48.60
CS(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004724230	0	33	-1.0	-46.09	275.17	2.15	-43.94
CC1=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=CC=C2C)=NO1	REAL250004724231	0	33	-1.0	-52.22	295.18	2.93	-49.29
CC1=NC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2N1C	REAL250004724232	0	30	-1.0	-54.29	272.21	1.68	-52.61
CC(C)(C#N)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724233	0	31	-1.0	-52.73	281.04	2.51	-50.22
CC(C)(CC(=O)[N-]S(C)(=O)=O)C1CCCCC1	REAL250004724234	0	39	-1.0	-44.73	289.47	2.67	-42.06
CCCC(CCCS(C)(=O)=O)C(=O)[N-]S(C)(=O)=O	REAL250004724235	0	38	-1.0	-54.02	328.02	-0.18	-54.20
CCNC1=CC=C(Cl)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004724236	0	29	-1.0	-46.86	272.37	1.02	-45.84
CS(=O)(=O)[N-]C(=O)C1CC12CCS(=O)(=O)CC2	REAL250004724237	0	31	-1.0	-54.90	276.69	-2.02	-56.92
C[C@H](OC1=CC2=CC=CC=C2C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004724238	0	34	-1.0	-53.46	299.41	3.81	-49.65
CC(C)CN1C=CC2=C(C(=O)[N-]S(C)(=O)=O)C=CC=C21	REAL250004724239	0	37	-1.0	-59.71	317.09	4.50	-55.21
CC(C)CC1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004724240	0	33	-1.0	-50.81	278.60	3.11	-47.70
CS(=O)(=O)[N-]C(=O)C1=NN(C2CCCCC2)C=C1	REAL250004724241	0	34	-1.0	-56.21	289.98	1.46	-54.75
CS(=O)(=O)[N-]C(=O)CCSCC1=CC=CC=C1	REAL250004724242	0	31	-1.0	-45.77	292.97	3.31	-42.46
CCCOC1=NC(C)=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004724243	0	33	-1.0	-56.58	294.46	0.70	-55.88
CCOC1=NC(C)=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004724244	0	30	-1.0	-56.38	272.97	-0.10	-56.48
CS(=O)(=O)[N-]C(=O)CC1=CC(F)=C(F)C=C1F	REAL250004724245	0	24	-1.0	-44.26	245.03	1.30	-42.96
CC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C(Cl)=C1	REAL250004724246	0	27	-1.0	-48.17	262.52	2.24	-45.93
CS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(F)F)=C1	REAL250004724247	0	27	-1.0	-51.20	261.05	2.08	-49.12
CC1=CSC(C(=O)[N-]S(C)(=O)=O)=C1Br	REAL250004724248	0	21	-1.0	-48.65	232.76	0.68	-47.97
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C(C)C=C1Cl	REAL250004724249	0	27	-1.0	-45.76	255.92	2.27	-43.49
CS(=O)(=O)[N-]C(=O)C1CCC(NC(=O)C2CC2)CC1	REAL250004724250	0	38	-1.0	-47.89	315.36	1.03	-46.86
CS(=O)(=O)[N-]C(=O)CC(CC#N)C1=CC=CC=C1	REAL250004724251	0	31	-1.0	-44.78	281.61	2.74	-42.04
CS(=O)(=O)[N-]C(=O)C1COC2=CC=C(Cl)C=C21	REAL250004724252	0	26	-1.0	-48.28	257.38	0.68	-47.60
CS(=O)(=O)[N-]C(=O)C1=CC=NN1C1=CC=CC=C1	REAL250004724253	0	28	-1.0	-50.59	260.27	2.26	-48.33
CN1C=C(C(=O)CCC(=O)[N-]S(C)(=O)=O)C=N1	REAL250004724254	0	29	-1.0	-50.12	273.51	-0.36	-50.48
CCC1=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=CC=C2)=NO1	REAL250004724255	0	33	-1.0	-51.94	303.63	2.93	-49.01
CS(=O)(=O)[N-]C(=O)C1CCN(CC(F)(F)F)C1	REAL250004724256	0	29	-1.0	-45.96	262.30	-1.65	-47.61
CCSCC1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004724257	0	31	-1.0	-51.48	284.89	3.25	-48.23
CS(=O)(=O)[N-]C(=O)C1=CN=NN1C1=CC=CC(F)=C1	REAL250004724258	0	27	-1.0	-44.57	260.64	1.06	-43.51
CS(=O)(=O)[N-]C(=O)CCC1=CC2=CC=CC=C2N=C1	REAL250004724259	0	32	-1.0	-48.02	289.46	2.30	-45.72
CS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004724260	0	28	-1.0	-50.57	261.42	-2.07	-52.64
CC1=CC=CC(Cl)=C1CC(=O)[N-]S(C)(=O)=O	REAL250004724261	0	27	-1.0	-48.50	257.94	2.10	-46.40
CC1=CC=CC(CC(=O)[N-]S(C)(=O)=O)=C1Cl	REAL250004724262	0	27	-1.0	-48.69	259.84	2.16	-46.53
CC(NC(=O)OC(C)(C)C)C(C)C(=O)[N-]S(C)(=O)=O	REAL250004724263	0	40	-1.0	-48.49	328.39	-0.37	-48.86
CCN1N=CC(C(=O)[N-]S(C)(=O)=O)=C1C1=CC=CC=C1	REAL250004724264	0	34	-1.0	-53.69	299.42	2.30	-51.39
CC(C)(C)OC(=O)CCC(=O)[N-]S(C)(=O)=O	REAL250004724265	0	32	-1.0	-45.01	277.24	0.98	-44.03
CC(CCC(=O)[N-]S(C)(=O)=O)NC(=O)OC(C)(C)C	REAL250004724266	0	40	-1.0	-46.50	334.63	-0.20	-46.70
CCCOC1=CC(OC)=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004724267	0	35	-1.0	-56.44	304.55	1.99	-54.45
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(OC(C)C)=C1	REAL250004724268	0	35	-1.0	-56.74	300.97	1.80	-54.94
CC(C)(C(=O)[N-]S(C)(=O)=O)C1=CC=C(Cl)C=C1F	REAL250004724269	0	30	-1.0	-50.02	278.96	2.51	-47.51
CC1=C(C(=O)[N-]S(C)(=O)=O)SC(CC2CC2)=N1	REAL250004724270	0	30	-1.0	-48.23	282.70	1.22	-47.01
CCOC(=O)C1(CC(=O)[N-]S(C)(=O)=O)CCC1	REAL250004724271	0	33	-1.0	-53.87	285.54	1.54	-52.33
CC(=O)NC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1F	REAL250004724272	0	28	-1.0	-52.25	266.08	-0.42	-52.67
COC1=CC([N+](=O)[O-])=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004724273	0	27	-1.0	-47.35	259.98	1.63	-45.72
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC([N+](=O)[O-])=C1C	REAL250004724274	0	30	-1.0	-44.84	276.60	1.11	-43.73
CCC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1CCCC1	REAL250004724275	0	37	-1.0	-51.36	311.41	2.33	-49.03
CS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(F)(F)F)C=N1	REAL250004724276	0	27	-1.0	-51.55	271.28	-0.66	-52.21
CCN1N=NC2=C1CCC(C(=O)[N-]S(C)(=O)=O)C2	REAL250004724277	0	33	-1.0	-50.91	284.77	0.01	-50.90
CS(=O)(=O)[N-]C(=O)C1CCN(CC(F)F)CC1	REAL250004724278	0	32	-1.0	-50.95	266.92	-1.24	-52.19
CS(=O)(=O)[N-]C(=O)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL250004724279	0	40	0.0	-59.60	324.52	4.10	-55.50
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724280	0	33	0.0	-66.16	282.90	2.47	-63.69
CS(=O)(=O)[N-]C(=O)C1=CC=CC(CN2CCOCC2)=C1	REAL250004724281	0	37	-1.0	-53.73	312.47	-0.54	-54.27
CS(=O)(=O)[N-]C(=O)C1=CC=CC(CN2C=CN=C2)=C1	REAL250004724282	0	31	-1.0	-56.33	287.78	3.82	-52.51
CC(C(=O)[N-]S(C)(=O)=O)N1C=CC2=CC=CC=C2C1=O	REAL250004724283	0	33	-1.0	-52.20	292.98	2.27	-49.93
CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)CCCCC2=O	REAL250004724284	0	33	-1.0	-50.66	287.50	2.74	-47.92
CS(=O)(=O)[N-]C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004724285	0	24	-1.0	-45.93	236.26	-1.93	-47.86
CS(=O)(=O)[N-]C(=O)C1COCCN1CC(F)(F)F	REAL250004724286	0	30	-1.0	-45.30	259.05	-3.41	-48.71
CC1=C(C(=O)[N-]S(C)(=O)=O)N=NN1CC1=CC=NC=C1	REAL250004724287	0	32	-1.0	-53.68	296.12	-0.69	-54.37
COCC(NC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004724288	0	38	-1.0	-47.20	324.89	-2.72	-49.92
CS(=O)(=O)[N-]C(=O)C1(C2=CC(F)=CC(C#N)=C2)CC1	REAL250004724289	0	29	-1.0	-44.92	275.26	3.43	-41.49
CC(C)(C(=O)[N-]S(C)(=O)=O)C1=CC(F)=CC(C#N)=C1	REAL250004724290	0	31	-1.0	-45.42	286.71	2.50	-42.92
CC(CNC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004724291	0	37	-1.0	-50.09	311.86	-1.30	-51.39
CCC[N@H+](CC)CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724292	0	42	0.0	-72.19	339.96	4.57	-67.62
CCC[N@@H+](CC)CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724292	1	42	0.0	-72.20	340.53	4.59	-67.61
CC[N@H+](CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1)C(C)C	REAL250004724293	0	42	0.0	-69.05	327.83	3.91	-65.14
CC[N@@H+](CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1)C(C)C	REAL250004724293	1	42	0.0	-69.73	322.20	3.65	-66.08
CS(=O)(=O)[N-]C(=O)C1CCN(CC(F)(F)F)CC1	REAL250004724294	0	32	-1.0	-49.82	280.94	-0.51	-50.33
CC[C@H](C)[C@H](NC(C)=O)C(=O)[N-]S(C)(=O)=O	REAL250004724295	0	33	-1.0	-57.38	273.87	0.13	-57.25
CC(C)C1=CC=C2OC=C(C(=O)[N-]S(C)(=O)=O)C2=C1	REAL250004724296	0	33	-1.0	-56.19	292.77	2.71	-53.48
COCC1=NC=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004724297	0	24	-1.0	-49.46	246.25	-2.63	-52.09
CS(=O)(=O)[N-]C(=O)C1=CC=NC(NC(=O)C2CC2)=C1	REAL250004724298	0	31	-1.0	-51.72	288.05	0.72	-51.00
CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)S1	REAL250004724299	0	21	-1.0	-43.95	236.08	0.66	-43.29
CC1=CC=NC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C12	REAL250004724300	0	29	-1.0	-51.60	263.56	1.48	-50.12
CN1C(=O)C2=CC=CC=C2C=C1C(=O)[N-]S(C)(=O)=O	REAL250004724301	0	30	-1.0	-49.74	269.47	1.48	-48.26
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(F)=C1	REAL250004724302	0	25	-1.0	-46.93	249.50	1.78	-45.15
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(C)=C1OC	REAL250004724303	0	32	-1.0	-50.31	279.48	0.51	-49.80
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)(F)F)C=N1	REAL250004724304	0	24	-1.0	-47.04	246.35	-1.59	-48.63
COC1=CC=CC(C2(C(=O)[N-]S(C)(=O)=O)CC2)=C1	REAL250004724305	0	32	-1.0	-51.94	277.53	2.27	-49.67
CCC1=CC=C2OC=C(C(=O)[N-]S(C)(=O)=O)C2=C1	REAL250004724306	0	30	-1.0	-56.03	275.50	2.23	-53.80
CC(CN1C=CC2=CC=CC=C21)C(=O)[N-]S(C)(=O)=O	REAL250004724307	0	34	-1.0	-45.23	292.68	3.39	-41.84
CC(C)OC1=NC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004724308	0	30	-1.0	-56.55	271.51	0.21	-56.34
CC(C)CC1=CC=CC(C(C)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724309	0	39	-1.0	-48.03	324.96	4.33	-43.70
CS(=O)(=O)[N-]C(=O)C1CCCC2CCCCC21	REAL250004724310	0	37	-1.0	-48.77	286.17	2.94	-45.83
CN(CCC(=O)[N-]S(C)(=O)=O)C(=O)OC(C)(C)C	REAL250004724311	0	37	-1.0	-50.05	313.29	0.50	-49.55
CS(=O)(=O)[N-]C(=O)C1=CSC=C1Br	REAL250004724312	0	18	-1.0	-49.46	213.32	0.01	-49.45
CC1=NN=C(COCC(=O)[N-]S(C)(=O)=O)S1	REAL250004724313	0	26	-1.0	-55.73	262.55	-1.79	-57.52
COC1=CC=CC(CCC(=O)[N-]S(C)(=O)=O)=C1F	REAL250004724314	0	31	-1.0	-52.64	283.04	1.29	-51.35
CC1=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=CN=C2)=NO1	REAL250004724315	0	29	-1.0	-52.39	276.85	0.54	-51.85
CS(=O)(=O)[N-]C(=O)CC1=CC=C2N=CSC2=C1	REAL250004724316	0	26	-1.0	-48.57	258.02	0.53	-48.04
CS(=O)(=O)[N-]C(=O)C1=CC2=C(C=C1)C1=C(C=CC=C1)O2	REAL250004724317	0	30	-1.0	-54.40	278.55	3.26	-51.14
CC1=CC(CN2N=NC(C(=O)[N-]S(C)(=O)=O)=C2C)=NO1	REAL250004724318	0	32	-1.0	-56.64	299.07	-0.74	-57.38
CS(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004724319	0	27	-1.0	-51.17	254.80	1.50	-49.67
CC1=NC(C2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2)=CS1	REAL250004724320	0	30	-1.0	-53.48	288.77	1.97	-51.51
CS(=O)(=O)[N-]C(=O)C1(OC2=CC=C(Cl)C=C2)CC1	REAL250004724321	0	29	-1.0	-46.11	281.09	1.78	-44.33
CS(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CC=C21	REAL250004724322	0	30	-1.0	-47.65	266.31	1.88	-45.77
CC(C)(C)C1=CN=C(CCC(=O)[N-]S(C)(=O)=O)O1	REAL250004724323	0	35	-1.0	-47.31	306.76	-0.59	-47.90
CS(=O)(=O)[N-]C(=O)C1=COC(C2CCOCC2)=N1	REAL250004724324	0	31	-1.0	-50.81	278.61	-3.42	-54.23
CC(C)[C@H]([N-]C(=O)C(F)(F)F)C(=O)[N-]S(C)(=O)=O	REAL250004724325	0	29	-2.0	-105.78	273.46	-2.53	-108.31
CS(=O)(=O)[N-]C(=O)C1=CSC(C(F)(F)F)=N1	REAL250004724326	0	20	-1.0	-48.38	231.21	-1.51	-49.89
CS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NNC=N2)=C1	REAL250004724327	0	27	-1.0	-60.26	259.62	1.43	-58.83
CS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NN=CN2)=C1	REAL250004724327	1	27	-1.0	-65.62	258.11	1.76	-63.86
CS(=O)(=O)[N-]C(=O)CC1=CC=CC(OCC#N)=C1	REAL250004724328	0	29	-1.0	-53.51	277.60	1.15	-52.36
CS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004724329	0	25	-1.0	-49.10	235.67	-0.94	-50.04
COCC1=C(C(=O)[N-]S(C)(=O)=O)SC=N1	REAL250004724330	0	24	-1.0	-50.38	241.31	-2.77	-53.15
CS(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004724331	0	29	-1.0	-52.91	259.62	2.95	-49.96
CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1S(C)(=O)=O	REAL250004724332	0	30	-1.0	-61.78	275.17	-1.06	-62.84
CS(=O)(=O)[N-]C(=O)C1=CC(CC2=CC=CC=C2)=NN1	REAL250004724333	0	31	-1.0	-46.59	288.92	1.20	-45.39
CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(S(C)(=O)=O)=C1	REAL250004724334	0	27	-1.0	-55.89	269.51	-1.90	-57.79
CS(=O)(=O)[N-]C(=O)C12C3C(=O)C4C1C1CC4C3C12	REAL250004724335	0	30	-1.0	-54.33	256.84	1.56	-52.77
COC(=O)N[C@@H](CC(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004724336	0	34	-1.0	-43.78	285.51	-2.15	-45.93
CC1(CC(=O)[N-]S(C)(=O)=O)CC1(Cl)Cl	REAL250004724337	0	24	-1.0	-46.20	248.08	1.15	-45.05
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2S1	REAL250004724338	0	23	-1.0	-48.00	237.46	0.13	-47.87
CC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C(Cl)=N1	REAL250004724339	0	26	-1.0	-50.08	257.42	0.32	-49.76
CN1N=C(C(=O)[N-]S(C)(=O)=O)C=C1C1=CC=CN=C1	REAL250004724340	0	30	-1.0	-58.71	276.31	-0.32	-59.03
CC1=CC(C(=O)[N-]S(C)(=O)=O)=NC=C1C(N)=O	REAL250004724341	0	27	-1.0	-52.27	251.32	-3.89	-56.16
CS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CCOCC1	REAL250004724342	0	38	-1.0	-45.63	298.15	3.23	-42.40
CS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC(Cl)=C2)CC1	REAL250004724343	0	31	-1.0	-46.51	277.12	4.35	-42.16
CC1CC2=CC=CC(C(=O)[N-]S(C)(=O)=O)=C2O1	REAL250004724344	0	29	-1.0	-60.56	260.37	2.00	-58.56
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(C(C)C)=N1	REAL250004724345	0	32	-1.0	-50.06	280.50	1.20	-48.86
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2S1	REAL250004724346	0	23	-1.0	-52.00	237.47	0.00	-52.00
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004724347	0	26	-1.0	-50.90	245.49	1.05	-49.85
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C2=C1CCC2	REAL250004724348	0	31	-1.0	-54.43	267.35	3.03	-51.40
CC1=C(C(=O)[N-]S(C)(=O)=O)N=NN1C1=CN(C)N=C1	REAL250004724349	0	30	-1.0	-52.77	280.06	-1.64	-54.41
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1Cl	REAL250004724350	0	28	-1.0	-52.24	269.03	2.92	-49.32
CC(F)(F)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724351	0	27	-1.0	-48.25	257.66	2.09	-46.16
CS(=O)(=O)[N-]C(=O)CC1COC2=CC=CC=C2O1	REAL250004724352	0	30	-1.0	-54.14	270.03	1.08	-53.06
CS(=O)(=O)[N-]C(=O)C1=CC=NC(OC(F)F)=C1	REAL250004724353	0	24	-1.0	-50.12	242.96	-2.02	-52.14
COC1=CC(C(=O)[N-]S(C)(=O)=O)=C([N+](=O)[O-])C=C1F	REAL250004724354	0	27	-1.0	-52.58	264.66	1.01	-51.57
CS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC=C1Cl	REAL250004724355	0	28	-1.0	-44.72	261.07	2.76	-41.96
CC1=NC2=CC=NN2C=C1C(=O)[N-]S(C)(=O)=O	REAL250004724356	0	26	-1.0	-45.81	242.97	0.76	-45.05
CS(=O)(=O)[N-]C(=O)C1=C(Br)SC=C1	REAL250004724357	0	18	-1.0	-48.60	213.36	0.09	-48.51
CC1=C(C(=O)[N-]S(C)(=O)=O)C=CC2=C1OC(F)(F)O2	REAL250004724358	0	27	-1.0	-42.87	259.87	0.29	-42.58
COC1=CC(CC(=O)[N-]S(C)(=O)=O)=CC=C1Cl	REAL250004724359	0	28	-1.0	-45.94	272.41	0.99	-44.95
CN1N=C(C(F)(F)F)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004724360	0	24	-1.0	-43.14	244.82	-0.29	-43.43
CC1=CC(F)=C(CC(=O)[N-]S(C)(=O)=O)C=C1F	REAL250004724361	0	27	-1.0	-47.72	259.01	1.89	-45.83
COC1COCCC1CC(=O)[N-]S(C)(=O)=O	REAL250004724362	0	32	-1.0	-46.76	269.44	-1.93	-48.69
CC(C)(C)C(=O)NC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004724363	0	36	-1.0	-56.14	315.69	1.15	-54.99
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(Cl)=C1Cl	REAL250004724364	0	24	-1.0	-49.91	250.89	2.08	-47.83
CCC1=C(C(=O)[N-]S(C)(=O)=O)OC2=CC=CC=C21	REAL250004724365	0	30	-1.0	-53.36	273.23	2.24	-51.12
C=CCOC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724366	0	32	-1.0	-47.81	291.14	1.96	-45.85
CC(OCCC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004724367	0	34	-1.0	-50.46	302.83	2.94	-47.52
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004724368	0	31	-1.0	-53.12	261.41	2.99	-50.13
COC(CC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004724369	0	31	-1.0	-50.60	272.75	1.59	-49.01
CS(=O)(=O)[N-]C(=O)C1=CC=C2OC(F)(F)OC2=C1	REAL250004724370	0	24	-1.0	-44.99	244.09	-0.33	-45.32
CCCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(OC)=C1	REAL250004724371	0	35	-1.0	-54.87	304.55	2.01	-52.86
CC(=O)NC[C@H](CC(=O)[N-]S(C)(=O)=O)CC(C)C	REAL250004724372	0	39	-1.0	-48.98	315.25	0.67	-48.31
CCOCC1=NC(C)=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004724373	0	30	-1.0	-48.80	285.12	-1.08	-49.88
CS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)CCC2	REAL250004724374	0	27	-1.0	-67.93	249.15	1.47	-66.46
CC=CCOC1=CC=CC(CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004724375	0	35	-1.0	-50.19	312.85	2.82	-47.37
CN(C)C1=NC(Cl)=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004724376	0	25	-1.0	-52.52	260.09	-0.23	-52.75
CS(=O)(=O)[N-]C(=O)C1CCN(C2=CC=CC=C2)C1	REAL250004724377	0	33	-1.0	-48.42	283.05	0.87	-47.55
CC1=NN=NN1C1=CC=C(C(=O)[N-]S(C)(=O)=O)C(F)=C1	REAL250004724378	0	29	-1.0	-50.16	276.28	0.64	-49.52
CS(=O)(=O)[N-]C(=O)CC1=C(C2=CC=CC=C2)N=CS1	REAL250004724379	0	30	-1.0	-50.65	282.85	1.54	-49.11
CC(C)C[C@H](NC(=O)C(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004724380	0	42	-1.0	-45.06	339.56	1.25	-43.81
CC(C)CN1C=C(C(=O)[N-]S(C)(=O)=O)C(C(F)F)=N1	REAL250004724381	0	33	-1.0	-52.60	299.57	1.44	-51.16
CS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)(F)F	REAL250004724382	0	24	-1.0	-45.82	241.41	0.23	-45.59
COC(=O)C1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724383	0	30	-1.0	-47.33	281.68	1.81	-45.52
CC(OCC1=CC=C(F)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004724384	0	31	-1.0	-50.23	287.99	2.20	-48.03
CS(=O)(=O)[N-]C(=O)C1=NN(CCN2C=CC=N2)C=C1	REAL250004724385	0	31	-1.0	-58.08	292.06	0.07	-58.01
CS(=O)(=O)[N-]C(=O)[C@H]1CCCN1C(=O)C1=CC=CC=C1	REAL250004724386	0	35	-1.0	-51.59	300.59	1.49	-50.10
CS(=O)(=O)[N-]C(=O)C1CCCC1C1=CC=CC=C1	REAL250004724387	0	34	-1.0	-51.04	286.73	3.55	-47.49
CS(=O)(=O)[N-]C(=O)C1=NN(CCC2=CC=CC=C2)C=C1	REAL250004724388	0	34	-1.0	-57.00	311.07	2.86	-54.14
CC[C@H](C)[C@H](NC(=O)OC)C(=O)[N-]S(C)(=O)=O	REAL250004724389	0	34	-1.0	-44.58	286.26	-1.85	-46.43
CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[C@@H]1C1=CC=CC=C1	REAL250004724390	0	37	-1.0	-47.29	293.76	3.79	-43.50
CC(=O)N[C@H](C(=O)[N-]S(C)(=O)=O)C(C)(C)C	REAL250004724391	0	33	-1.0	-44.48	271.47	-0.82	-45.30
CCN1N=C(C)C(CC(=O)[N-]S(C)(=O)=O)=C1C	REAL250004724392	0	33	-1.0	-51.51	289.55	0.76	-50.75
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2N=C1	REAL250004724393	0	26	-1.0	-49.85	252.04	1.03	-48.82
CC1=NN(C(C)C)C(C)=C1CC(=O)[N-]S(C)(=O)=O	REAL250004724394	0	36	-1.0	-52.00	310.33	1.47	-50.53
COC1=CC(C(F)(F)F)=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004724395	0	28	-1.0	-50.11	270.83	1.97	-48.14
CC1=CC(C=CC(=O)[N-]S(C)(=O)=O)=CC=C1F	REAL250004724396	0	28	-1.0	-47.74	263.49	2.35	-45.39
CS(=O)(=O)[N-]C(=O)CC1=CSC=C1Br	REAL250004724397	0	21	-1.0	-45.65	236.24	0.63	-45.02
CS(=O)(=O)[N-]C(=O)C1=CN(CCC2=CC=CC=C2)N=N1	REAL250004724398	0	33	-1.0	-51.07	306.83	1.41	-49.66
CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)NC(=O)CNC2=O	REAL250004724399	0	30	-1.0	-49.73	278.97	-3.45	-53.18
CC(C)(C(=O)[N-]S(C)(=O)=O)C1=CC=CC2=CC=CC=C21	REAL250004724400	0	36	-1.0	-51.82	295.80	3.92	-47.90
CN(C)C1=CC(C#N)=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724401	0	30	-1.0	-48.06	276.79	1.34	-46.72
CC1=C(C(=O)[N-]S(C)(=O)=O)N=NN1C1=NN(C)C=C1	REAL250004724402	0	30	-1.0	-55.82	281.21	-0.47	-56.29
COC1=CC=CC(C(=O)CCCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004724403	0	36	-1.0	-60.18	319.47	1.85	-58.33
CS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004724404	0	24	-1.0	-56.91	236.45	-2.04	-58.95
CCOC1=NC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C2N1	REAL250004724405	0	31	-1.0	-54.45	284.78	-2.03	-56.48
CC1=C(C(=O)[N-]S(C)(=O)=O)SC(C(F)(F)F)=N1	REAL250004724406	0	23	-1.0	-41.15	248.67	-0.70	-41.85
CS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC(Cl)=C12	REAL250004724407	0	28	-1.0	-53.58	271.45	1.57	-52.01
CS(=O)(=O)[N-]C(=O)C1=CN=C(C(F)(F)F)C(C#N)=C1	REAL250004724408	0	24	-1.0	-39.01	256.40	-0.05	-39.06
CC(C)C(=O)NC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=N1	REAL250004724409	0	33	-1.0	-51.30	296.86	0.60	-50.70
CCC1=NC(C(C)C)=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004724410	0	35	-1.0	-47.65	294.49	1.88	-45.77
CC1CCCN(C2=CC(C(=O)[N-]S(C)(=O)=O)=CC=N2)C1	REAL250004724411	0	38	-1.0	-49.38	317.67	1.31	-48.07
CN1C=C(Br)C(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004724412	0	21	-1.0	-55.38	227.58	-1.18	-56.56
CC(C(=O)[N-]S(C)(=O)=O)C1=CC=C2OCOC2=C1	REAL250004724413	0	30	-1.0	-47.46	269.84	0.33	-47.13
CC1(C)C(=O)NC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004724414	0	32	-1.0	-50.70	287.82	0.07	-50.63
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL250004724415	0	25	-1.0	-48.00	249.87	0.23	-47.77
CS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)N=CO1	REAL250004724416	0	27	-1.0	-52.19	256.68	-1.37	-53.56
CCOC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)N=C1	REAL250004724417	0	29	-1.0	-48.60	277.16	0.23	-48.37
CC1=NC(C(C)C)=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004724418	0	32	-1.0	-48.27	275.88	1.19	-47.08
CC(C(=O)[N-]S(C)(=O)=O)C1OCCC2=C1C=CS2	REAL250004724419	0	32	-1.0	-49.82	284.71	1.95	-47.87
CC1=NC(C2CC2)=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004724420	0	30	-1.0	-48.29	265.52	1.40	-46.89
CN1C=NC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004724421	0	27	-1.0	-60.30	252.81	1.89	-58.41
CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=C(F)C=C1Cl	REAL250004724422	0	21	-1.0	-42.02	239.58	1.58	-40.44
C#CCCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724423	0	30	-1.0	-50.69	283.04	2.13	-48.56
CS(=O)(=O)[N-]C(=O)COC1=CC=C(Cl)C(F)=C1	REAL250004724424	0	25	-1.0	-47.41	258.38	1.51	-45.90
COC1=CC=CC(N2C=C(C(=O)[N-]S(C)(=O)=O)N=N2)=C1	REAL250004724425	0	31	-1.0	-53.29	289.62	-0.56	-53.85
CS(=O)(=O)[N-]C(=O)CC1CCCS(=O)(=O)C1	REAL250004724426	0	30	-1.0	-52.26	265.53	-2.59	-54.85
CC1=CC2=C(C(=O)[N-]S(C)(=O)=O)C=NN2C=C1	REAL250004724427	0	27	-1.0	-58.25	252.66	0.87	-57.38
CC(C)(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004724428	0	32	-1.0	-58.88	274.18	3.09	-55.79
CS(=O)(=O)[N-]C(=O)C1=CC2=C(F)C=CC(F)=C2N=C1	REAL250004724429	0	26	-1.0	-49.19	257.63	1.06	-48.13
CS(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004724430	0	27	-1.0	-51.28	253.51	-0.56	-51.84
CS(=O)(=O)[N-]C(=O)CCC1=CC=C(C(N)=O)C=C1	REAL250004724431	0	31	-1.0	-50.34	282.82	-1.27	-51.61
CC1=C(C(=O)[N-]S(C)(=O)=O)SC2=CC=C(C#N)C=C12	REAL250004724432	0	28	-1.0	-49.37	278.14	2.85	-46.52
COCCOCC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724433	0	35	-1.0	-54.12	315.04	0.52	-53.60
CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)CCCC2=C1	REAL250004724434	0	30	-1.0	-50.59	269.34	2.17	-48.42
CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Br	REAL250004724435	0	21	-1.0	-49.24	226.47	1.17	-48.07
CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004724436	0	21	-1.0	-46.92	223.43	1.10	-45.82
CC1=CC=C2SN=C(C(=O)[N-]S(C)(=O)=O)C2=C1	REAL250004724437	0	26	-1.0	-54.66	255.06	1.06	-53.60
COC1=CC(Cl)=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724438	0	25	-1.0	-48.79	250.70	0.37	-48.42
CC(CC1=NC2=CC=CC=C2N=C1)C(=O)[N-]S(C)(=O)=O	REAL250004724439	0	34	-1.0	-50.02	302.47	0.86	-49.16
COC(=O)C12CCC(C(=O)[N-]S(C)(=O)=O)(CC1)CC2	REAL250004724440	0	37	-1.0	-48.57	303.32	2.02	-46.55
CS(=O)(=O)[N-]C(=O)CC1=C(Br)C=CS1	REAL250004724441	0	21	-1.0	-45.48	236.56	0.80	-44.68
CN(C)C1=CC=C(C2(C(=O)[N-]S(C)(=O)=O)CC2)C=C1	REAL250004724442	0	36	-1.0	-50.73	299.07	3.38	-47.35
CS(=O)(=O)[N-]C(=O)CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O	REAL250004724443	0	32	-1.0	-56.69	283.50	0.39	-56.30
CC(C(=O)N(C)CC(=O)[N-]S(C)(=O)=O)N1C=CC=N1	REAL250004724444	0	34	-1.0	-62.12	298.85	-0.41	-62.53
CC(C)(C)OC1=CC=C(C(=O)[N-]S(C)(=O)=O)N=C1	REAL250004724445	0	33	-1.0	-51.88	280.76	-0.35	-52.23
CS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=NC=C2)N=C1	REAL250004724446	0	27	-1.0	-48.88	260.00	-0.09	-48.97
CS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL250004724446	1	28	0.0	-68.52	263.36	0.36	-68.16
CS(=O)(=O)[N-]C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004724447	0	22	-1.0	-50.55	232.04	-0.65	-51.20
CC1=CC2=CC=C(C(=O)[N-]S(C)(=O)=O)N=C2C=C1	REAL250004724448	0	29	-1.0	-55.75	267.96	1.47	-54.28
COC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)N1C	REAL250004724449	0	28	-1.0	-47.12	260.53	0.98	-46.14
CS(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1F	REAL250004724450	0	24	-1.0	-49.59	248.52	1.69	-47.90
CC(C)OC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004724451	0	34	-1.0	-51.17	295.41	2.65	-48.52
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCCC2)C=C1	REAL250004724452	0	34	-1.0	-50.71	287.99	3.73	-46.98
CC1=CC=C2SC(C(=O)[N-]S(C)(=O)=O)=CC2=C1	REAL250004724453	0	27	-1.0	-52.14	264.05	2.56	-49.58
CS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1Cl	REAL250004724454	0	30	-1.0	-49.17	282.46	3.10	-46.07
CC1=CC(=O)C=C(C)N1CCCC(=O)[N-]S(C)(=O)=O	REAL250004724455	0	36	-1.0	-56.55	306.21	2.10	-54.45
CS(=O)(=O)[N-]C(=O)COC1=CC(F)=CC(F)=C1	REAL250004724456	0	25	-1.0	-45.72	248.62	1.07	-44.65
CS(=O)(=O)[N-]C(=O)C1CCN(C2=CC=CC=C2F)C1	REAL250004724457	0	33	-1.0	-46.71	284.62	0.68	-46.03
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CN=C2)CCCC1	REAL250004724458	0	33	-1.0	-48.81	276.78	1.69	-47.12
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CCCC2)C=C1	REAL250004724459	0	32	-1.0	-50.40	285.19	3.91	-46.49
COCC1(C(=O)[N-]S(C)(=O)=O)CCOCC1	REAL250004724460	0	32	-1.0	-48.16	264.55	-1.78	-49.94
CSCC1=CC=CN=C1C(=O)[N-]S(C)(=O)=O	REAL250004724461	0	27	-1.0	-53.85	259.31	0.47	-53.38
CC(C)(C)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1Cl	REAL250004724462	0	33	-1.0	-49.18	287.96	3.08	-46.10
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004724463	0	29	-1.0	-59.85	262.87	2.63	-57.22
CC(C)(C(=O)[N-]S(C)(=O)=O)C1=CC=C2OCOC2=C1	REAL250004724464	0	33	-1.0	-52.52	285.53	0.71	-51.81
CCOC(=O)C(C)(C)CC(=O)[N-]S(C)(=O)=O	REAL250004724465	0	32	-1.0	-42.99	275.59	0.89	-42.10
CS(=O)(=O)[N-]C(=O)C1=CC=NC(C(F)(F)F)=C1	REAL250004724466	0	23	-1.0	-45.63	240.16	-0.10	-45.73
CS(=O)(=O)[N-]C(=O)C1=CN=C(OCC(F)F)C=N1	REAL250004724467	0	26	-1.0	-49.22	262.18	-3.47	-52.69
CC1=CC=CC=C1C1(C(=O)[N-]S(C)(=O)=O)CCCC1	REAL250004724468	0	37	-1.0	-50.04	294.26	3.52	-46.52
CS(=O)(=O)[N-]C(=O)C1=CN(C2CCOCC2)N=N1	REAL250004724469	0	31	-1.0	-50.95	276.58	-2.39	-53.34
CS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004724470	0	24	-1.0	-61.07	237.40	-1.27	-62.34
CS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1Cl	REAL250004724471	0	26	-1.0	-55.03	259.05	1.30	-53.73
CN(C)C1=CC(C(=O)[N-]S(C)(=O)=O)=NC2=CC=CC=C21	REAL250004724472	0	34	-1.0	-55.86	300.70	0.66	-55.20
CS(=O)(=O)[N-]C(=O)C1=NN2C=CC(Cl)=CC2=C1	REAL250004724473	0	24	-1.0	-53.70	250.85	0.61	-53.09
CS(=O)(=O)[N-]C(=O)CC1=CN=CN1CC1=CC=CC=C1	REAL250004724474	0	34	-1.0	-50.43	299.02	3.86	-46.57
CC1=C2SC(C(=O)[N-]S(C)(=O)=O)=CC2=CC=C1	REAL250004724475	0	27	-1.0	-52.47	262.98	2.53	-49.94
CN1N=NC(Br)=C1C(=O)[N-]S(C)(=O)=O	REAL250004724476	0	20	-1.0	-42.22	217.47	-2.21	-44.43
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004724477	0	40	-1.0	-43.78	320.13	-0.10	-43.88
CN1C=NC2=C(C(=O)[N-]S(C)(=O)=O)C=CN=C21	REAL250004724478	0	26	-1.0	-62.57	247.59	1.17	-61.40
CS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)CSC2=C1	REAL250004724479	0	27	-1.0	-50.16	264.48	-0.40	-50.56
CS(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)C2	REAL250004724480	0	25	-1.0	-43.91	245.00	1.05	-42.86
CS(=O)(=O)[N-]C(=O)CC1=CC=C(C(F)F)C=C1	REAL250004724481	0	27	-1.0	-47.78	261.05	2.08	-45.70
CC1=NC(Cl)=CC=C1CC(=O)[N-]S(C)(=O)=O	REAL250004724482	0	26	-1.0	-45.72	255.95	0.30	-45.42
COC(=O)C1=CC=CC(CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004724483	0	30	-1.0	-51.26	281.69	1.80	-49.46
C[Si](C)(C)C1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724484	0	36	-1.0	-51.08	319.74	5.64	-45.44
CCCC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=N1	REAL250004724485	0	32	-1.0	-47.95	277.35	1.38	-46.57
CC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1[N+](=O)[O-]	REAL250004724486	0	29	-1.0	-48.74	271.08	2.34	-46.40
CC1(C)COC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C21	REAL250004724487	0	32	-1.0	-51.31	281.29	1.52	-49.79
CN1N=NC2=C1CC(C(=O)[N-]S(C)(=O)=O)CC2	REAL250004724488	0	30	-1.0	-45.86	263.00	-0.78	-46.64
CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Br	REAL250004724489	0	20	-1.0	-52.34	216.63	-0.77	-53.11
CC1=NOC(CN2N=NC(C(=O)[N-]S(C)(=O)=O)=C2C)=C1	REAL250004724490	0	32	-1.0	-54.12	299.08	-0.71	-54.83
CC(C)(C)C1=NC=C(C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004724491	0	31	-1.0	-45.24	276.34	0.52	-44.72
CCOC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724492	0	30	-1.0	-47.31	281.11	2.16	-45.15
CC1=C(C(=O)[N-]S(C)(=O)=O)SC2=CC(F)=CC=C21	REAL250004724493	0	27	-1.0	-47.65	263.71	2.54	-45.11
COC1=CC=C(C2=C(C(=O)[N-]S(C)(=O)=O)N=CO2)C=C1	REAL250004724494	0	31	-1.0	-54.66	288.05	-1.97	-56.63
CS(=O)(=O)[N-]C(=O)CCSC1=CC=CC(Cl)=C1	REAL250004724495	0	28	-1.0	-43.66	283.80	2.92	-40.74
CS(=O)(=O)[N-]C(=O)C12CCC(C(F)(F)F)(CC1)CC2	REAL250004724496	0	34	-1.0	-45.45	284.60	2.25	-43.20
CS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004724497	0	23	-1.0	-44.13	238.35	-0.26	-44.39
CC(CC1=CN=CC2=CC=CC=C21)C(=O)[N-]S(C)(=O)=O	REAL250004724498	0	35	-1.0	-50.07	303.21	2.73	-47.34
CS(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC(Cl)=C2	REAL250004724499	0	22	-1.0	-45.14	245.11	-0.02	-45.16
COC(C)(C)C1=NC(C)=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004724500	0	33	-1.0	-50.24	295.22	-1.03	-51.27
CC1=CC(C(F)(F)F)=NN1CC(=O)[N-]S(C)(=O)=O	REAL250004724501	0	27	-1.0	-48.63	270.22	0.04	-48.59
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004724502	0	28	-1.0	-54.69	260.30	2.54	-52.15
CS(=O)(=O)[N-]C(=O)C1CN(C(=O)C2CCCCC2)C1	REAL250004724503	0	38	-1.0	-47.11	317.36	1.21	-45.90
COC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724504	0	32	-1.0	-52.56	284.29	1.81	-50.75
CC(C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1)C(F)(F)F	REAL250004724505	0	30	-1.0	-50.43	279.46	2.74	-47.69
CC1=NC2=CC=CC=C2C=C1C(=O)[N-]S(C)(=O)=O	REAL250004724506	0	29	-1.0	-49.81	262.00	1.54	-48.27
CC(C)(CC1=CC=C(C#N)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004724507	0	34	-1.0	-46.64	300.69	3.14	-43.50
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(C2CC2)=N1	REAL250004724508	0	30	-1.0	-50.23	268.05	1.66	-48.57
CS(=O)(=O)[N-]C(=O)COCC1=CC=CC(Cl)=C1	REAL250004724509	0	28	-1.0	-50.53	278.09	1.94	-48.59
CS(=O)(=O)[N-]C(=O)C1=CC(Br)=CO1	REAL250004724510	0	18	-1.0	-47.15	208.63	-0.91	-48.06
CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC1CCCC1	REAL250004724511	0	38	-1.0	-52.76	320.74	3.41	-49.35
CC(C)(CC1=CC=C(Cl)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004724512	0	33	-1.0	-45.19	296.60	3.27	-41.92
CS(=O)(=O)[N-]C(=O)C1=C(N2C=CN=N2)C=CS1	REAL250004724513	0	24	-1.0	-62.87	246.72	-0.30	-63.17
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C2CC2)C=C1	REAL250004724514	0	32	-1.0	-49.78	285.99	3.76	-46.02
CC1=CC(Br)=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004724515	0	21	-1.0	-48.87	235.14	0.86	-48.01
COC(=O)C1=C(CCC(=O)[N-]S(C)(=O)=O)OC=N1	REAL250004724516	0	29	-1.0	-52.52	276.80	-2.75	-55.27
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004724517	0	26	-1.0	-50.20	245.82	0.94	-49.26
CC1=C(C(=O)[N-]S(C)(=O)=O)N=C(Cl)S1	REAL250004724518	0	20	-1.0	-49.05	225.55	-1.33	-50.38
CN1N=C(C(=O)[N-]S(C)(=O)=O)C=C1Br	REAL250004724519	0	21	-1.0	-51.83	228.64	-1.35	-53.18
COC1=CC(Cl)=C(F)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724520	0	25	-1.0	-51.71	254.68	0.40	-51.31
CC1=NN(C2=CC=CC(F)=C2)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004724521	0	31	-1.0	-51.17	289.37	2.29	-48.88
CCSC1=CC=CN=C1C(=O)[N-]S(C)(=O)=O	REAL250004724522	0	27	-1.0	-56.54	256.66	0.43	-56.11
C[C@H](C(=O)[N-]S(C)(=O)=O)N1C(=O)C2=CC=CC=C2C1=O	REAL250004724523	0	31	-1.0	-60.12	286.62	1.51	-58.61
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C12	REAL250004724524	0	30	-1.0	-56.38	263.55	3.30	-53.08
CS(=O)(=O)[N-]C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004724525	0	28	-1.0	-45.65	261.13	2.44	-43.21
CC1=CC=CC2=C1OC(C(=O)[N-]S(C)(=O)=O)C2	REAL250004724526	0	29	-1.0	-53.24	262.71	1.92	-51.32
CN1C=C(C2=CC=C(C(=O)[N-]S(C)(=O)=O)O2)C=N1	REAL250004724527	0	28	-1.0	-53.54	271.58	0.09	-53.45
CS(=O)(=O)[N-]C(=O)CC1=CC2=CC(Cl)=CC=C2N1	REAL250004724528	0	28	-1.0	-47.06	275.58	1.54	-45.52
CN1N=C(C2=CC=CC=C2)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004724529	0	31	-1.0	-49.16	283.04	2.28	-46.88
CC1=CC=CC(C(=O)NC(C)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724530	0	34	-1.0	-47.05	303.19	0.47	-46.58
CN1N=CC(Br)=C1C(=O)[N-]S(C)(=O)=O	REAL250004724531	0	21	-1.0	-44.80	222.57	-0.69	-45.49
CCCCCCOC(C)C(=O)[N-]S(C)(=O)=O	REAL250004724532	0	36	-1.0	-50.00	307.66	2.22	-47.78
CS(=O)(=O)[N-]C(=O)CC1CSC2=CC=CC=C2O1	REAL250004724533	0	30	-1.0	-52.26	279.58	2.43	-49.83
CS(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004724534	0	25	-1.0	-52.74	241.48	-0.96	-53.70
C[C@]1(C(=O)[N-]S(C)(=O)=O)C[C@@H]1C1=CC=CC=C1	REAL250004724535	0	31	-1.0	-50.73	268.92	3.00	-47.73
CS(=O)(=O)[N-]C(=O)C1=CC=CC(CC2=CC=CC=C2)=C1	REAL250004724536	0	34	-1.0	-54.81	307.29	5.01	-49.80
CS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1	REAL250004724537	0	40	0.0	-64.08	324.41	4.31	-59.77
CC1=CC=CC=C1N1C=C(C(=O)[N-]S(C)(=O)=O)N=N1	REAL250004724538	0	30	-1.0	-52.17	281.12	1.04	-51.13
CCOC1=CC=C(CC(C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724539	0	37	-1.0	-47.50	316.00	2.63	-44.87
CS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004724540	0	29	-1.0	-53.21	259.31	2.05	-51.16
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C([N+](=O)[O-])C=C1	REAL250004724541	0	30	-1.0	-47.14	283.02	3.18	-43.96
CC1(C)CC(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C2O1	REAL250004724542	0	35	-1.0	-49.21	288.98	2.64	-46.57
CN1N=C(C(=O)[N-]S(C)(=O)=O)C2=C1CCCC2	REAL250004724543	0	31	-1.0	-60.99	268.28	0.55	-60.44
CCC(CC)OC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724544	0	37	-1.0	-50.72	309.64	2.83	-47.89
CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC1CCOC1	REAL250004724545	0	36	-1.0	-56.55	311.03	0.85	-55.70
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C#N)=C1	REAL250004724546	0	29	-1.0	-51.98	275.64	2.89	-49.09
CS(=O)(=O)[N-]C(=O)C1=CSC(C2CCCCC2)=N1	REAL250004724547	0	33	-1.0	-52.99	294.90	1.32	-51.67
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(Cl)C=C1	REAL250004724548	0	28	-1.0	-47.55	271.53	3.03	-44.52
COC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(C)(=O)=O	REAL250004724549	0	32	-1.0	-55.04	283.17	1.86	-53.18
CCC1=CC=CC=C1N1C=C(C(=O)[N-]S(C)(=O)=O)N=N1	REAL250004724550	0	33	-1.0	-52.19	294.58	1.63	-50.56
COC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004724551	0	26	-1.0	-45.03	255.21	-0.61	-45.64
CS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CN=C2)N=N1	REAL250004724552	0	26	-1.0	-51.27	255.08	-1.63	-52.90
CN1C=C(C(=O)[N-]S(C)(=O)=O)C(C2CCC2)=N1	REAL250004724553	0	31	-1.0	-53.46	274.50	0.88	-52.58
CS(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004724554	0	31	-1.0	-48.63	276.09	3.24	-45.39
CC(C)=CCOC1=CC=CC(CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004724555	0	38	-1.0	-50.64	330.63	3.40	-47.24
CS(=O)(=O)[N-]C(=O)[C@@H]1COCC[C@@H]1C1=CC=CC=C1	REAL250004724556	0	35	-1.0	-49.18	285.57	1.49	-47.69
CC(C(=O)[N-]S(C)(=O)=O)C(=O)OC(C)(C)C	REAL250004724557	0	32	-1.0	-52.92	274.11	1.56	-51.36
COC1CCCCN(CC(=O)[N-]S(C)(=O)=O)C1=O	REAL250004724558	0	35	-1.0	-53.80	287.31	-0.28	-54.08
CC(C)(C)OC(=O)N1CC(C)(C(=O)[N-]S(C)(=O)=O)C1	REAL250004724559	0	38	-1.0	-45.52	320.50	0.37	-45.15
CS(=O)(=O)[N-]C(=O)C1=CC=C(S(C)(=O)=O)S1	REAL250004724560	0	24	-1.0	-54.31	258.27	-2.92	-57.23
CN1N=C(CC(=O)[N-]S(C)(=O)=O)C2=CC=CC=C21	REAL250004724561	0	30	-1.0	-55.42	276.83	1.02	-54.40
CC1=CC(C)=C([N+](=O)[O-])C=C1C(=O)[N-]S(C)(=O)=O	REAL250004724562	0	29	-1.0	-46.96	267.51	2.49	-44.47
CC(C)(C)C1=CC=C(C(=O)[N-]S(C)(=O)=O)N=C1	REAL250004724563	0	32	-1.0	-52.77	276.83	0.95	-51.82
CC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1N1C=CC=N1	REAL250004724564	0	31	-1.0	-52.64	278.36	2.69	-49.95
CC1CCC(C)(C=CC(=O)[N-]S(C)(=O)=O)C1(C)C	REAL250004724565	0	40	-1.0	-51.01	306.82	3.05	-47.96
CS(=O)(=O)[N-]C(=O)C1(C2=C(F)C=CC=C2F)CCC1	REAL250004724566	0	31	-1.0	-53.63	278.81	2.80	-50.83
CS(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004724567	0	29	-1.0	-49.09	264.35	1.26	-47.83
CC(=O)NC(=CC1=CC=CS1)C(=O)[N-]S(C)(=O)=O	REAL250004724568	0	29	-1.0	-58.49	279.43	0.88	-57.61
COC(=O)C1=CC=NC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724569	0	26	-1.0	-56.75	255.50	-0.67	-57.42
CC1=C(Cl)C(C(=O)[N-]S(C)(=O)=O)=NN1C	REAL250004724570	0	24	-1.0	-57.30	242.43	-0.83	-58.13
CS(=O)(=O)[N-]C(=O)CC1=NSC2=CC=CC=C21	REAL250004724571	0	26	-1.0	-52.24	257.61	1.13	-51.11
COC1=CC2=NC=C(C(=O)[N-]S(C)(=O)=O)N2C=C1	REAL250004724572	0	28	-1.0	-52.20	258.52	0.46	-51.74
COC1=CC=CC(S(=O)CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004724573	0	30	-1.0	-55.27	286.90	-1.47	-56.74
CC1=C(Br)C=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004724574	0	21	-1.0	-48.55	237.89	0.87	-47.68
CC1=C2OC=C(C(=O)[N-]S(C)(=O)=O)C2=CC=C1	REAL250004724575	0	27	-1.0	-54.95	254.03	1.47	-53.48
CCC(CC1=CC=CC=C1C)C(=O)[N-]S(C)(=O)=O	REAL250004724576	0	36	-1.0	-46.89	296.46	4.17	-42.72
CS(=O)(=O)[N-]C(=O)CC1=CC=C(N2C=NN=C2)C=C1	REAL250004724577	0	30	-1.0	-49.07	277.80	4.12	-44.95
CS(=O)(=O)[N-]C(=O)CCC1=CC=CC(OC(F)F)=C1	REAL250004724578	0	31	-1.0	-48.34	287.54	1.53	-46.81
CC1=C(C(=O)[N-]S(C)(=O)=O)C=C(Br)O1	REAL250004724579	0	21	-1.0	-45.22	228.53	-0.02	-45.24
CS(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004724580	0	25	-1.0	-51.96	241.48	-0.95	-52.91
CC(=O)NC1=CC=CC(CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004724581	0	31	-1.0	-50.72	282.97	0.05	-50.67
COC(=O)N1CC2CCC1C(C(=O)[N-]S(C)(=O)=O)C2	REAL250004724582	0	36	-1.0	-51.97	294.90	0.27	-51.70
COC(=O)N1CC2C=CC1C(C(=O)[N-]S(C)(=O)=O)C2	REAL250004724583	0	34	-1.0	-59.79	287.59	1.12	-58.67
CS(=O)(=O)[N-]C(=O)[C@H]1C2CCC(CC2)[C@@H]1C(F)(F)F	REAL250004724584	0	34	-1.0	-44.39	275.72	2.18	-42.21
CC(C)(C)OC(=O)N[C@@H]1C[C@@H]1C(=O)[N-]S(C)(=O)=O	REAL250004724585	0	35	-1.0	-54.06	302.43	-0.40	-54.46
CC(C)(C)OC(=O)CC1(C(=O)[N-]S(C)(=O)=O)CCC1	REAL250004724586	0	39	-1.0	-57.46	321.00	2.56	-54.90
CS(=O)(=O)[N-]C(=O)C1=CSC2=CC(Cl)=CN=C12	REAL250004724587	0	23	-1.0	-56.61	252.87	0.62	-55.99
CS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=C(F)C=C2)N=C1	REAL250004724588	0	28	-1.0	-48.04	271.25	1.73	-46.31
CCOC(=O)C1(C(=O)[N-]S(C)(=O)=O)CCCC1	REAL250004724589	0	33	-1.0	-48.60	282.52	1.66	-46.94
CS(=O)(=O)[N-]C(=O)CC1=CC=CC(CC(F)(F)F)=C1	REAL250004724590	0	30	-1.0	-47.13	287.87	2.92	-44.21
CN1N=C(C2CC2)N=C1CC(=O)[N-]S(C)(=O)=O	REAL250004724591	0	30	-1.0	-51.94	276.32	0.61	-51.33
CS(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004724592	0	29	-1.0	-45.19	256.84	0.79	-44.40
COC1=CC=C2C(=C1)C(C(=O)[N-]S(C)(=O)=O)=C(C)N2C	REAL250004724593	0	35	-1.0	-65.23	308.35	1.85	-63.38
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(Cl)=C2S1	REAL250004724594	0	24	-1.0	-50.70	259.05	2.40	-48.30
CS(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004724595	0	27	-1.0	-54.04	254.62	0.94	-53.10
CC1CCN2N=CC(C(=O)[N-]S(C)(=O)=O)=C2C1	REAL250004724596	0	31	-1.0	-52.35	268.72	0.47	-51.88
CS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCCC2=C1	REAL250004724597	0	32	-1.0	-49.56	280.58	1.77	-47.79
CSC1=CC=C(CCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724598	0	34	-1.0	-48.68	309.99	3.76	-44.92
CS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1=CSC=C1	REAL250004724599	0	26	-1.0	-49.67	260.96	-0.94	-50.61
CS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(F)C=C12	REAL250004724600	0	24	-1.0	-54.82	239.02	0.86	-53.96
CCOC(=O)C1CCC(CC(=O)[N-]S(C)(=O)=O)CC1	REAL250004724601	0	39	-1.0	-48.45	316.71	2.77	-45.68
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CCC1	REAL250004724602	0	31	-1.0	-52.50	267.22	3.62	-48.88
CC(C)(C)OC(=O)CCCC(=O)[N-]S(C)(=O)=O	REAL250004724603	0	35	-1.0	-52.50	298.74	1.76	-50.74
CS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=C(F)C=C21	REAL250004724604	0	28	-1.0	-49.76	266.45	2.69	-47.07
CC1(C)CC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C2O1	REAL250004724605	0	32	-1.0	-50.76	281.90	1.80	-48.96
CC(C)(C)OC(=O)COCC(=O)[N-]S(C)(=O)=O	REAL250004724606	0	33	-1.0	-56.37	290.86	0.85	-55.52
CC1=CC=C(C2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2)N=N1	REAL250004724607	0	32	-1.0	-56.99	292.78	1.92	-55.07
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004724608	0	26	-1.0	-55.41	241.02	0.96	-54.45
CCCC1=CC=C(CCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724609	0	39	-1.0	-48.26	334.16	4.95	-43.31
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)N=C1	REAL250004724610	0	30	-1.0	-49.61	276.25	2.41	-47.20
CC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1N1CCOCC1	REAL250004724611	0	37	-1.0	-50.04	312.02	0.78	-49.26
CC(C)(C)OC(=O)N[C@H]1C[C@@H](C(=O)[N-]S(C)(=O)=O)C1	REAL250004724612	0	38	-1.0	-47.28	319.61	-0.79	-48.07
CC1(C(=O)[N-]S(C)(=O)=O)CCC2=CC=CC=C21	REAL250004724613	0	31	-1.0	-49.34	268.60	2.69	-46.65
CS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(=O)C1CC1	REAL250004724614	0	32	-1.0	-66.14	277.12	1.45	-64.69
CC1=CC=C(C2(C(=O)[N-]S(C)(=O)=O)CCC2)C=C1	REAL250004724615	0	34	-1.0	-49.82	285.90	3.89	-45.93
CC(C)(C)OC(=O)C(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004724616	0	35	-1.0	-54.36	293.86	2.11	-52.25
CC(C)C(C(=O)[N-]S(C)(=O)=O)C(=O)OC(C)(C)C	REAL250004724617	0	38	-1.0	-52.62	304.81	3.50	-49.12
CC1=C(C2=CC=CC=C2)SC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724618	0	31	-1.0	-51.62	294.84	3.81	-47.81
CS(=O)(=O)[N-]C(=O)CCC1=C(Cl)C=CC=C1Cl	REAL250004724619	0	27	-1.0	-49.43	276.39	2.79	-46.64
CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004724620	0	23	-1.0	-46.82	232.62	-0.32	-47.14
CS(=O)(=O)[N-]C(=O)C1=C2OCCOC2=CS1	REAL250004724621	0	24	-1.0	-56.08	238.57	-1.11	-57.19
CS(=O)(=O)[N-]C(=O)CCCC1=C(F)C=CC=C1F	REAL250004724622	0	30	-1.0	-50.76	280.41	2.78	-47.98
CS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C(F)(F)F	REAL250004724623	0	23	-1.0	-49.14	230.15	-0.28	-49.42
CS(=O)(=O)[N-]C(=O)C1CCCCC1N1C=CC=N1	REAL250004724624	0	34	-1.0	-47.94	276.80	2.14	-45.80
CC(C)C1CCC(C)CC1C(=O)[N-]S(C)(=O)=O	REAL250004724625	0	39	-1.0	-51.02	300.43	2.71	-48.31
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CNC(=O)C1	REAL250004724626	0	32	-1.0	-50.44	278.51	-0.81	-51.25
CC(CC1=CC=C(C#N)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004724627	0	31	-1.0	-46.00	285.47	2.80	-43.20
CC(C(=O)[N-]S(C)(=O)=O)N(C)C(=O)OC(C)(C)C	REAL250004724628	0	37	-1.0	-48.85	306.19	0.43	-48.42
CC(C)(C)OC(=O)CCCCC(=O)[N-]S(C)(=O)=O	REAL250004724629	0	38	-1.0	-47.75	320.24	2.54	-45.21
C[C@H](NC(=O)C1=CC=CO1)C(=O)[N-]S(C)(=O)=O	REAL250004724630	0	28	-1.0	-47.82	266.01	-2.19	-50.01
CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC(C2CC2)=C1	REAL250004724631	0	27	-1.0	-44.51	266.30	1.24	-43.27
CC(C)(C)C1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724632	0	33	-1.0	-53.21	280.65	2.88	-50.33
CS(=O)(=O)[N-]C(=O)C1=CC=C2OCCOC2=N1	REAL250004724633	0	26	-1.0	-54.48	244.83	-3.45	-57.93
CS(=O)(=O)[N-]C(=O)CCCC1=CC=C(F)C=C1	REAL250004724634	0	30	-1.0	-47.13	276.19	2.80	-44.33
CS(=O)(=O)[N-]C(=O)CC1CCN(S(C)(=O)=O)CC1	REAL250004724635	0	35	-1.0	-52.54	301.12	-2.16	-54.70
CS(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004724636	0	29	-1.0	-52.41	261.35	1.14	-51.27
COC1=CC=C2CCCC(C(=O)[N-]S(C)(=O)=O)C2=C1	REAL250004724637	0	35	-1.0	-51.98	290.37	2.68	-49.30
COC1=CN2N=CC(C(=O)[N-]S(C)(=O)=O)=C2C=C1	REAL250004724638	0	28	-1.0	-53.31	260.77	-0.53	-53.84
CC1(C)CC2=CC=CC(C(=O)[N-]S(C)(=O)=O)=C2O1	REAL250004724639	0	32	-1.0	-61.60	280.89	2.63	-58.97
CN(C)C1=NC=C(C(=O)[N-]S(C)(=O)=O)C=C1Cl	REAL250004724640	0	28	-1.0	-44.42	272.69	-0.24	-44.66
CN(CC(=O)[N-]S(C)(=O)=O)C1=NC2=CC=CC=C2S1	REAL250004724641	0	31	-1.0	-54.74	294.35	2.23	-52.51
CN(C)C(C(=O)[N-]S(C)(=O)=O)C1=CC=C(Cl)C=C1	REAL250004724642	0	32	-1.0	-46.83	294.67	0.67	-46.16
CC(CC(=O)[N-]S(C)(=O)=O)N1CCC2=CC=CC=C21	REAL250004724643	0	36	-1.0	-51.54	296.42	1.78	-49.76
CCN1C(=O)NC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C21	REAL250004724644	0	31	-1.0	-49.76	284.28	0.40	-49.36
CS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)CC1	REAL250004724645	0	31	-1.0	-45.60	272.41	2.16	-43.44
CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1F	REAL250004724646	0	24	-1.0	-52.58	243.19	1.54	-51.04
CS(=O)(=O)[N-]C(=O)CC1OCC2=CC(Cl)=CC=C21	REAL250004724647	0	29	-1.0	-49.95	277.75	1.64	-48.31
CS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(F)(F)F)O1	REAL250004724648	0	25	-1.0	-45.75	261.33	0.31	-45.44
CCC(CC)(C(=O)[N-]S(C)(=O)=O)C(=O)OC(C)(C)C	REAL250004724649	0	41	-1.0	-55.76	329.16	3.25	-52.51
CS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004724650	0	26	-1.0	-50.19	245.47	1.05	-49.14
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=N2)N=C1	REAL250004724651	0	29	-1.0	-50.57	273.74	0.92	-49.65
CS(=O)(=O)[N-]C(=O)C1=COC(S(C)(=O)=O)=C1	REAL250004724652	0	24	-1.0	-57.61	250.50	-3.94	-61.55
CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[C@H]1C1=CC=CC=C1	REAL250004724653	0	32	-1.0	-49.23	286.35	3.21	-46.02
CS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(Cl)C=C12	REAL250004724654	0	24	-1.0	-53.55	249.34	1.31	-52.24
CS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2)C=N1	REAL250004724655	0	28	-1.0	-57.65	262.61	2.67	-54.98
CC(C)(C)OCC(=O)NC(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004724656	0	40	-1.0	-46.80	327.95	-0.64	-47.44
CS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004724657	0	31	-1.0	-48.17	267.02	2.80	-45.37
CC(COCC(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004724658	0	34	-1.0	-49.82	299.67	2.73	-47.09
CS(=O)(=O)[N-]C(=O)COCCC1=CC=CC(F)=C1	REAL250004724659	0	31	-1.0	-49.63	289.26	2.28	-47.35
CS(=O)(=O)[N-]C(=O)CN1N=C2CCCCN2C1=O	REAL250004724660	0	31	-1.0	-61.76	277.42	0.52	-61.24
CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=CC=NC=C21	REAL250004724661	0	26	-1.0	-49.56	247.39	1.02	-48.54
CS(=O)(=O)[N-]C(=O)C1=CC2=C(S1)C(=O)NC=C2	REAL250004724662	0	24	-1.0	-55.30	247.95	-1.15	-56.45
CN(C)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1F	REAL250004724663	0	29	-1.0	-46.94	265.18	0.11	-46.83
CC1=NN=NN1C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724664	0	29	-1.0	-50.39	271.80	0.60	-49.79
CC1=NN(CC2CC2)C(C)=C1CC(=O)[N-]S(C)(=O)=O	REAL250004724665	0	37	-1.0	-50.73	322.26	2.36	-48.37
CS(=O)(=O)[N-]C(=O)CCCC1=CC=C2CCCCC2=C1	REAL250004724666	0	40	-1.0	-48.93	332.47	5.22	-43.71
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCCO2	REAL250004724667	0	30	-1.0	-57.12	265.23	1.41	-55.71
CS(=O)(=O)[N-]C(=O)C1(N2C=NN=N2)CCCCC1	REAL250004724668	0	32	-1.0	-42.36	267.20	0.95	-41.41
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2Cl)CCC1	REAL250004724669	0	31	-1.0	-51.38	280.69	3.05	-48.33
CS(=O)(=O)[N-]C(=O)C1=NSC=C1Br	REAL250004724670	0	17	-1.0	-49.80	206.90	-1.50	-51.30
CS(=O)(=O)[N-]C(=O)C(CC1CCCO1)C(F)(F)F	REAL250004724671	0	31	-1.0	-44.90	275.04	0.34	-44.56
CS(=O)(=O)[N-]C(=O)C1=C2C=CC(Cl)=CN2C=N1	REAL250004724672	0	24	-1.0	-57.67	247.74	2.17	-55.50
CS(=O)(=O)[N-]C(=O)CC1=CN2CCCCC2=N1	REAL250004724673	0	31	-1.0	-60.30	269.88	1.45	-58.85
CC(C(=O)[N-]S(C)(=O)=O)C1=CC=C(Cl)C=C1	REAL250004724674	0	27	-1.0	-45.23	260.53	2.19	-43.04
CS(=O)(=O)[N-]C(=O)CC1C2CC3CC(C2)CC1C3	REAL250004724675	0	38	-1.0	-49.34	280.67	2.88	-46.46
CS(=O)(=O)[N-]C(=O)C12CC3CC(C(=O)N1)C2C3	REAL250004724676	0	30	-1.0	-48.30	253.12	-1.92	-50.22
CC(C)(C)OC(=O)N[C@@H]1C[C@H]1C(=O)[N-]S(C)(=O)=O	REAL250004724677	0	35	-1.0	-52.32	303.68	-1.32	-53.64
CC1=CC=CC(C2=CC=C(C(=O)[N-]S(C)(=O)=O)N2C)=C1	REAL250004724678	0	35	-1.0	-52.30	302.42	4.29	-48.01
CS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CC=NC=C1	REAL250004724679	0	31	-1.0	-47.83	275.29	-0.45	-48.28
CS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CNC2=O)=C1	REAL250004724680	0	29	-1.0	-73.57	267.75	0.71	-72.86
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CNC2=O)C=C1	REAL250004724681	0	29	-1.0	-60.95	267.59	0.72	-60.23
CS(=O)(=O)[N-]C(=O)CC1=CC=C2OC(F)(F)OC2=C1	REAL250004724682	0	27	-1.0	-44.52	266.49	0.24	-44.28
CC(C)(C)OC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(C)(=O)=O)C1	REAL250004724683	0	39	-1.0	-53.54	319.38	2.73	-50.81
CS(=O)(=O)[N-]C(=O)CC12CCCCC1C2(F)F	REAL250004724684	0	31	-1.0	-42.58	264.47	1.90	-40.68
CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004724685	0	37	-1.0	-47.53	296.69	3.30	-44.23
COC1=CC=C([C@@H]2C[C@H]2CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724686	0	35	-1.0	-49.31	304.71	2.57	-46.74
CS(=O)(=O)[N-]C(=O)C1=C2C(Cl)=CC=CN2N=C1	REAL250004724687	0	24	-1.0	-56.13	241.38	0.64	-55.49
CC(=O)NC(CCC(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004724688	0	36	-1.0	-57.76	300.17	0.52	-57.24
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1C#N	REAL250004724689	0	26	-1.0	-45.83	254.12	0.27	-45.56
CC1=CC2=C(C(=O)[N-]S(C)(=O)=O)N=CN2C=C1	REAL250004724690	0	27	-1.0	-65.92	252.46	2.32	-63.60
CS(=O)(=O)[N-]C(=O)C1=CC2=NC(Cl)=CC=C2S1	REAL250004724691	0	23	-1.0	-51.14	254.45	0.44	-50.70
CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=NC=C12	REAL250004724692	0	26	-1.0	-47.95	246.65	1.00	-46.95
CS(=O)(=O)[N-]C(=O)CC(N1C=CC=N1)C(F)(F)F	REAL250004724693	0	27	-1.0	-48.19	259.47	0.15	-48.04
CS(=O)(=O)[N-]C(=O)C1=C(Cl)N=C2C=CSC2=C1	REAL250004724694	0	23	-1.0	-49.70	248.80	0.39	-49.31
CS(=O)(=O)[N-]C(=O)C1=CN=NN1C1=CC=CC=C1	REAL250004724695	0	27	-1.0	-47.33	254.23	1.00	-46.33
CS(=O)(=O)[N-]C(=O)C1COCC1C1=CC=CC=C1	REAL250004724696	0	32	-1.0	-51.03	277.73	0.95	-50.08
CC(C)(C)OC(=O)C1(C(=O)[N-]S(C)(=O)=O)CC=CC1	REAL250004724697	0	37	-1.0	-48.99	309.24	2.63	-46.36
CC(C)(C)OC(=O)C(C(=O)[N-]S(C)(=O)=O)C(C)(C)C	REAL250004724698	0	41	-1.0	-53.15	321.13	3.86	-49.29
CC(C)(C)OC(=O)C(C(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004724699	0	36	-1.0	-53.40	301.95	3.47	-49.93
CC(C)(C)OC(=O)C1(C(=O)[N-]S(C)(=O)=O)CCC1	REAL250004724700	0	36	-1.0	-48.44	300.53	2.23	-46.21
COC1(C(=O)[N-]S(C)(=O)=O)CCC(F)(F)CC1	REAL250004724701	0	31	-1.0	-45.55	264.55	-0.15	-45.70
CN1C=CC(C(=O)[N-]S(C)(=O)=O)=C1C1=CC=CC=C1	REAL250004724702	0	32	-1.0	-59.35	283.80	3.30	-56.05
CCCCCC1=NNC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724703	0	33	-1.0	-45.72	293.51	0.53	-45.19
CC1=CC([N+](=O)[O-])=CC(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004724704	0	25	-1.0	-50.34	250.48	-0.05	-50.39
CC1(C)CC(C(=O)[N-]S(C)(=O)=O)CC(C)(C)C1	REAL250004724705	0	39	-1.0	-48.97	299.90	2.57	-46.40
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004724706	0	29	-1.0	-52.65	252.61	0.64	-52.01
C[C@@H](C(=O)[N-]S(C)(=O)=O)N(C)C(=O)OC(C)(C)C	REAL250004724707	0	37	-1.0	-48.48	307.40	0.49	-47.99
COC(=O)C1=CC(C(=O)[N-]S(C)(=O)=O)=C(C)O1	REAL250004724708	0	27	-1.0	-46.76	261.73	0.03	-46.73
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(F)(F)O2	REAL250004724709	0	24	-1.0	-55.67	243.40	0.24	-55.43
CS(=O)(=O)[N-]C(=O)C1=CC=CC(SC(F)(F)F)=C1	REAL250004724710	0	25	-1.0	-46.97	260.87	2.01	-44.96
CC(C)N(CC(=O)[N-]S(C)(=O)=O)C(=O)OC(C)(C)C	REAL250004724711	0	40	-1.0	-53.20	324.33	1.48	-51.72
CS(=O)(=O)[N-]C(=O)C1=COC(C2=CC=CN=C2)=N1	REAL250004724712	0	26	-1.0	-52.84	257.92	-2.95	-55.79
CS(=O)(=O)[N-]C(=O)C1=C(C2=NOC=C2)OC=N1	REAL250004724713	0	23	-1.0	-63.38	232.16	-3.50	-66.88
CN1C(=O)C(C)(C)C2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004724714	0	35	-1.0	-49.22	308.98	2.06	-47.16
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1C(F)(F)F	REAL250004724715	0	28	-1.0	-45.51	271.39	0.94	-44.57
CC(C)(C)N1N=NC(CC(=O)[N-]S(C)(=O)=O)=N1	REAL250004724716	0	31	-1.0	-54.09	280.24	-1.27	-55.36
CS(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004724717	0	29	-1.0	-52.61	258.23	0.66	-51.95
CNC1=CC=C(C(F)(F)F)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004724718	0	29	-1.0	-45.80	272.85	0.68	-45.12
CS(=O)(=O)[N-]C(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL250004724719	0	24	-1.0	-48.60	259.39	2.41	-46.19
COC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724720	0	32	-1.0	-49.89	284.29	1.81	-48.08
CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)C2=CC=CO2)=C1	REAL250004724721	0	30	-1.0	-51.89	283.83	2.20	-49.69
CS(=O)(=O)[N-]C(=O)CC1=CC=C(C2CCCCC2)C=C1	REAL250004724722	0	40	-1.0	-47.63	328.72	4.95	-42.68
CN(C)C(=O)C1CCC(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004724723	0	37	-1.0	-51.29	299.97	0.52	-50.77
CC1=C(Br)C=NC=C1C(=O)[N-]S(C)(=O)=O	REAL250004724724	0	23	-1.0	-43.54	233.86	-0.08	-43.62
COC1=CC=C(OC(C)(C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724725	0	35	-1.0	-50.76	293.57	1.03	-49.73
CC(C)N1C(=O)NC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C21	REAL250004724726	0	34	-1.0	-49.70	299.07	0.83	-48.87
COC1=CC=CC(CC(=O)[N-]S(C)(=O)=O)=C1Cl	REAL250004724727	0	28	-1.0	-51.02	269.91	0.91	-50.11
CS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCCCC1	REAL250004724728	0	30	-1.0	-44.62	256.78	1.48	-43.14
CCC(C(=O)[N-]S(C)(=O)=O)N(C)C(=O)OC(C)(C)C	REAL250004724729	0	40	-1.0	-48.54	327.68	1.64	-46.90
CS(=O)(=O)[N-]C(=O)CCC1CC1(Cl)Cl	REAL250004724730	0	24	-1.0	-46.30	251.42	1.50	-44.80
CS(=O)(=O)[N-]C(=O)C1=CC(N2C=CN=N2)=CC=C1F	REAL250004724731	0	27	-1.0	-60.88	261.43	0.52	-60.36
CS(=O)(=O)[N-]C(=O)C1(N2C=NN=N2)CCOCC1	REAL250004724732	0	30	-1.0	-41.41	259.12	-1.49	-42.90
CC(=O)C1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1OC(C)C	REAL250004724733	0	36	-1.0	-49.46	312.72	3.10	-46.36
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(C)(=O)=O	REAL250004724734	0	31	-1.0	-49.71	272.00	3.03	-46.68
CS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004724735	0	29	-1.0	-51.74	259.27	1.56	-50.18
CC1CC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C2O1	REAL250004724736	0	29	-1.0	-50.84	261.37	1.16	-49.68
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C(C)N1C1=CN(C)N=C1	REAL250004724737	0	35	-1.0	-57.49	312.43	2.11	-55.38
CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC2=CC=CC=C21	REAL250004724738	0	27	-1.0	-51.32	262.61	3.28	-48.04
CS(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004724739	0	28	-1.0	-47.84	245.49	1.42	-46.42
CS(=O)(=O)[N-]C(=O)[C@H]1CCCN(S(C)(=O)=O)C1	REAL250004724740	0	32	-1.0	-53.02	283.32	-2.87	-55.89
CS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CN=N2)C=C1	REAL250004724741	0	30	-1.0	-59.74	282.12	0.99	-58.75
CCC1(C(=O)[N-]S(C)(=O)=O)CCC(F)(F)CC1	REAL250004724742	0	33	-1.0	-42.69	265.50	2.35	-40.34
CN1N=CC(C(F)(F)F)=C1C(=O)[N-]S(C)(=O)=O	REAL250004724743	0	24	-1.0	-46.17	239.68	-0.27	-46.44
CS(=O)(=O)[N-]C(=O)[C@@H]1OCCO[C@@H]1C1=CC=CC=C1	REAL250004724744	0	33	-1.0	-50.19	272.37	1.55	-48.64
CCN1C(=O)NC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004724745	0	31	-1.0	-50.65	284.24	0.39	-50.26
CS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)N(C3CC3)C2=C1	REAL250004724746	0	32	-1.0	-49.93	289.27	1.04	-48.89
COC(=O)N1CCC(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004724747	0	32	-1.0	-49.51	276.87	-0.62	-50.13
CS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1Cl	REAL250004724748	0	26	-1.0	-48.96	255.95	0.47	-48.49
COC(C)(C(=O)[N-]S(C)(=O)=O)C(=O)OC(C)(C)C	REAL250004724749	0	36	-1.0	-51.81	301.33	0.98	-50.83
CC(C)(C)OC(=O)C1(C(=O)[N-]S(C)(=O)=O)CC1(C)C	REAL250004724750	0	39	-1.0	-47.31	316.02	2.95	-44.36
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(S(C)(=O)=O)O1	REAL250004724751	0	28	-1.0	-57.15	282.72	-2.56	-59.71
CS(=O)(=O)[N-]C(=O)C1=CC(Br)=CNC1=O	REAL250004724752	0	21	-1.0	-59.70	228.54	-1.57	-61.27
CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCCN12	REAL250004724753	0	31	-1.0	-52.36	259.51	1.30	-51.06
CS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CC3=C2C=CC=C3)O1	REAL250004724754	0	30	-1.0	-54.59	280.28	3.10	-51.49
CC1=C(S(C)(=O)=O)C=C(C(=O)[N-]S(C)(=O)=O)O1	REAL250004724755	0	27	-1.0	-61.31	267.79	-3.23	-64.54
CS(=O)(=O)[N-]C(=O)C1=CC2=CSC=C2S1	REAL250004724756	0	21	-1.0	-52.69	233.60	0.84	-51.85
CC1=CC=CC=C1CC(C)C(=O)[N-]S(C)(=O)=O	REAL250004724757	0	33	-1.0	-47.48	281.12	2.93	-44.55
CC1=C(C(=O)[N-]S(C)(=O)=O)OC(C(F)F)=C1	REAL250004724758	0	24	-1.0	-46.93	239.86	0.22	-46.71
CS(=O)(=O)[N-]C(=O)C1C2CC3=C(Cl)C=CC=C3C21	REAL250004724759	0	29	-1.0	-48.96	270.09	3.33	-45.63
CC1=CC=C2OC=C(CC(=O)[N-]S(C)(=O)=O)C2=C1	REAL250004724760	0	30	-1.0	-52.01	276.19	2.17	-49.84
COC(C(=O)[N-]S(C)(=O)=O)C1=CC=C(F)C=C1	REAL250004724761	0	28	-1.0	-48.55	265.41	1.28	-47.27
CCCC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC(Cl)=C1	REAL250004724762	0	33	-1.0	-44.54	298.30	4.24	-40.30
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C(C)N1C1=NN(C)C=C1	REAL250004724763	0	35	-1.0	-62.19	311.64	2.87	-59.32
CS(=O)(=O)[N-]C(=O)CCC(=O)C1=C(F)C=CC=C1F	REAL250004724764	0	29	-1.0	-53.29	275.76	1.82	-51.47
CS(=O)(=O)[N-]C(=O)C1CC(=O)NC2CCCCC21	REAL250004724765	0	35	-1.0	-49.52	285.10	-1.00	-50.52
CS(=O)(=O)[N-]C(=O)C1CC2=C(Cl)C=CC=C21	REAL250004724766	0	25	-1.0	-47.48	248.87	2.20	-45.28
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CSN=N2)C=C1	REAL250004724767	0	26	-1.0	-54.76	261.41	0.63	-54.13
CS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2CC1	REAL250004724768	0	34	-1.0	-48.77	280.99	3.39	-45.38
CS(=O)(=O)[N-]C(=O)CC(C1CCC1)C1CCC1	REAL250004724769	0	37	-1.0	-47.70	291.65	3.25	-44.45
CC1=CC=C(COC(C)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724770	0	34	-1.0	-52.10	302.75	2.85	-49.25
CS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=N1	REAL250004724771	0	22	-1.0	-50.21	230.01	-0.30	-50.51
CCCCCCCCC(C)C(=O)[N-]S(C)(=O)=O	REAL250004724772	0	41	-1.0	-47.36	334.53	4.12	-43.24
CC(C)(C)OC(=O)NC1(CC(=O)[N-]S(C)(=O)=O)CC1	REAL250004724773	0	38	-1.0	-48.95	322.63	-0.24	-49.19
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2(F)F)C=C1	REAL250004724774	0	29	-1.0	-51.72	278.36	1.73	-49.99
CS(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004724775	0	29	-1.0	-49.16	253.39	2.85	-46.31
CC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1OC(F)(F)F	REAL250004724776	0	28	-1.0	-45.78	270.44	1.11	-44.67
CS(=O)(=O)[N-]C(=O)C1COC2=CC(F)=CC=C2C1	REAL250004724777	0	29	-1.0	-42.89	264.14	1.07	-41.82
CC1=C(C(=O)[N-]S(C)(=O)=O)C=C(S(C)(=O)=O)O1	REAL250004724778	0	27	-1.0	-55.50	268.51	-3.18	-58.68
CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[C@H]1C(F)(F)F	REAL250004724779	0	30	-1.0	-48.21	263.75	1.32	-46.89
CC1=CC=CC=C1COC(C)C(=O)[N-]S(C)(=O)=O	REAL250004724780	0	34	-1.0	-53.01	297.51	2.86	-50.15
CS(=O)(=O)[N-]C(=O)C1=CSC(C(F)(F)F)=C1	REAL250004724781	0	21	-1.0	-46.91	236.21	0.62	-46.29
CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2=CC=CC=C2)C1	REAL250004724782	0	34	-1.0	-48.29	287.91	3.53	-44.76
COCCCN1C=C(C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004724783	0	31	-1.0	-51.77	285.60	-1.04	-52.81
CC1=CC(C(=O)[N-]S(C)(=O)=O)=NN1C1CCOCC1	REAL250004724784	0	35	-1.0	-60.32	302.29	-0.26	-60.58
CN1C=C(N2CC(C(=O)[N-]S(C)(=O)=O)CC2=O)C=N1	REAL250004724785	0	32	-1.0	-52.21	287.30	-0.69	-52.90
CS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004724786	0	23	-1.0	-50.18	232.38	0.07	-50.11
CS(=O)(=O)[N-]C(=O)C1=CC=CC(CN2C=CN=N2)=C1	REAL250004724787	0	30	-1.0	-56.26	282.13	0.98	-55.28
CC1=CC=CC=C1COCC(=O)[N-]S(C)(=O)=O	REAL250004724788	0	31	-1.0	-52.57	277.53	2.11	-50.46
CC1=CC=CC(COCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004724789	0	31	-1.0	-51.46	282.76	2.09	-49.37
CS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004724790	0	23	-1.0	-56.56	234.91	0.00	-56.56
CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CC[C@]3(COC(=O)[C@H]13)O2	REAL250004724791	0	30	-1.0	-66.53	258.93	-0.62	-67.15
CS(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004724792	0	24	-1.0	-55.56	241.69	-0.57	-56.13
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(=O)NC=C21	REAL250004724793	0	27	-1.0	-47.46	250.79	0.33	-47.13
CC1=CN2C=CN=C2C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724794	0	27	-1.0	-60.26	252.31	2.01	-58.25
CS(=O)(=O)[N-]C(=O)C1=CC=NC(N2CCOCC2)=N1	REAL250004724795	0	32	-1.0	-50.09	283.83	-1.17	-51.26
CC(C)(C)OC(=O)N[C@H]1C[C@H](C(=O)[N-]S(C)(=O)=O)C1	REAL250004724796	0	38	-1.0	-54.59	319.01	-0.82	-55.41
CC1=CC=C(COCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724797	0	31	-1.0	-51.28	282.76	2.10	-49.18
CS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=CC=C1F	REAL250004724798	0	24	-1.0	-53.92	241.19	1.48	-52.44
CS(=O)(=O)[N-]C(=O)C1CCN(C(=O)C2=CC=CC=C2)C1	REAL250004724799	0	35	-1.0	-51.72	300.33	1.31	-50.41
CS(=O)(=O)[N-]C(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL250004724800	0	28	-1.0	-52.93	271.29	1.59	-51.34
CS(=O)(=O)[N-]C(=O)C1=C(Cl)C2=CC=CN=C2S1	REAL250004724801	0	23	-1.0	-50.90	250.26	0.47	-50.43
CS(=O)(=O)[N-]C(=O)CC[C@@H]1CC[C@H](C(F)(F)F)O1	REAL250004724802	0	31	-1.0	-49.65	284.22	0.41	-49.24
CS(=O)(=O)[N-]C(=O)C1=CC=CC(N2CCCC2)=C1	REAL250004724803	0	33	-1.0	-53.45	282.32	1.07	-52.38
COC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1OC(C)C	REAL250004724804	0	35	-1.0	-55.75	298.23	2.33	-53.42
CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)NC(=O)N2C1CC1	REAL250004724805	0	32	-1.0	-50.50	289.22	1.04	-49.46
CS(=O)(=O)[N-]C(=O)C1=CC=C(NC2=CC=CN=C2)C=C1	REAL250004724806	0	32	-1.0	-54.90	290.56	1.07	-53.83
COC(=O)C=CC1=CC=C(C(=O)[N-]S(C)(=O)=O)O1	REAL250004724807	0	28	-1.0	-49.84	277.44	0.65	-49.19
CC(C)(C)C1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724808	0	37	-1.0	-49.77	312.90	3.98	-45.79
CCN1N=CC(Cl)=C1C(=O)[N-]S(C)(=O)=O	REAL250004724809	0	24	-1.0	-45.99	240.26	0.07	-45.92
COC(=O)C1=C(C)C=C(C(=O)[N-]S(C)(=O)=O)O1	REAL250004724810	0	27	-1.0	-46.62	261.72	-0.13	-46.75
COC(=O)C1=CN(CC(=O)[N-]S(C)(=O)=O)N=C1	REAL250004724811	0	27	-1.0	-51.66	263.86	-0.73	-52.39
C[C@@H](CC(=O)[N-]S(C)(=O)=O)NC(=O)OC(C)(C)C	REAL250004724812	0	37	-1.0	-51.35	312.73	-0.81	-52.16
CN1C=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=CO2)=N1	REAL250004724813	0	28	-1.0	-58.76	267.51	0.88	-57.88
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(N)=O)O1	REAL250004724814	0	26	-1.0	-48.17	259.37	-3.24	-51.41
CC1=CC=C(C2=NN(C)C=C2C(=O)[N-]S(C)(=O)=O)O1	REAL250004724815	0	31	-1.0	-60.57	289.43	1.70	-58.87
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCCCCC1	REAL250004724816	0	40	-1.0	-49.06	300.00	4.53	-44.53
CS(=O)(=O)[N-]C(=O)C1CCC2=CC(F)=CC=C21	REAL250004724817	0	28	-1.0	-46.33	252.86	2.54	-43.79
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004724818	0	34	-1.0	-50.43	293.20	3.71	-46.72
CCOCCN1C=C(C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004724819	0	31	-1.0	-48.85	285.96	-0.86	-49.71
CS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)SC=C1	REAL250004724820	0	21	-1.0	-51.18	229.18	0.54	-50.64
CC1=NN(C2CCOCC2)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724821	0	35	-1.0	-48.59	299.53	0.40	-48.19
CS(=O)(=O)[N-]C(=O)C1CCCC1CC1=CC=CC=C1	REAL250004724822	0	37	-1.0	-52.04	310.56	4.35	-47.69
CS(=O)(=O)[N-]C(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL250004724823	0	34	-1.0	-47.97	301.22	3.15	-44.82
CN1N=C(Cl)C(C(=O)[N-]S(C)(=O)=O)=C1Cl	REAL250004724824	0	21	-1.0	-48.26	242.16	-1.03	-49.29
CS(=O)(=O)[N-]C(=O)C1(C2CCCC2)CCNC1=O	REAL250004724825	0	35	-1.0	-52.34	281.29	-1.33	-53.67
CCOC1=CC=CC(C=CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004724826	0	32	-1.0	-51.38	288.14	1.88	-49.50
COC1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724827	0	29	-1.0	-50.58	266.22	0.97	-49.61
CS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(Cl)=C1	REAL250004724828	0	24	-1.0	-44.13	249.47	1.70	-42.43
CC1(C)CC1(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004724829	0	34	-1.0	-50.85	285.86	3.44	-47.41
CCCC(C(=O)[N-]S(C)(=O)=O)C1=CC=C(Cl)C=C1	REAL250004724830	0	33	-1.0	-44.61	298.30	4.25	-40.36
CCOCCOCCCC(=O)[N-]S(C)(=O)=O	REAL250004724831	0	34	-1.0	-51.32	299.37	-0.81	-52.13
COC1=CC=CC(C(OC)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724832	0	32	-1.0	-51.64	288.71	0.47	-51.17
COCCOCCOCCCC(=O)[N-]S(C)(=O)=O	REAL250004724833	0	38	-1.0	-52.97	333.00	-1.45	-54.42
CS(=O)(=O)[N-]C(=O)CC1(N2C=NN=N2)CCOCC1	REAL250004724834	0	33	-1.0	-56.66	275.91	-0.87	-57.53
CC(=O)NC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=N1	REAL250004724835	0	27	-1.0	-52.60	256.94	-0.86	-53.46
CS(=O)(=O)[N-]C(=O)C1=CC=CC(CN2C=NC=N2)=C1	REAL250004724836	0	30	-1.0	-55.26	283.04	3.64	-51.62
CS(=O)(=O)[N-]C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004724837	0	24	-1.0	-53.17	236.58	0.95	-52.22
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C(N2C=CC=C2)S1	REAL250004724838	0	29	-1.0	-53.08	278.68	3.33	-49.75
CN1C=CC(NC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2)=N1	REAL250004724839	0	33	-1.0	-54.16	297.53	1.59	-52.57
CS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=C2CCCCN21	REAL250004724840	0	31	-1.0	-56.40	276.06	1.70	-54.70
CS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004724841	0	23	-1.0	-48.30	236.44	0.03	-48.27
CS(=O)(=O)[N-]C(=O)C1=CC2=C(Cl)N=CC=C2O1	REAL250004724842	0	23	-1.0	-47.87	245.63	-0.48	-48.35
CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](CC2=CC=CC=C2)O1	REAL250004724843	0	35	-1.0	-55.05	304.95	3.18	-51.87
CN1C=CC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C21	REAL250004724844	0	28	-1.0	-55.27	258.18	2.31	-52.96
CS(=O)(=O)[N-]C(=O)C1(C2=CC=NC3=CC=CC=C32)CC1	REAL250004724845	0	33	-1.0	-51.89	292.73	2.53	-49.36
CS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CCC1	REAL250004724846	0	35	-1.0	-48.08	277.15	1.38	-46.70
CS(=O)(=O)[N-]C(=O)C1(C2=CC=C([N+](=O)[O-])C=C2)CCC1	REAL250004724847	0	33	-1.0	-46.07	292.69	3.90	-42.17
COC(=O)C1=NN(C)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724848	0	27	-1.0	-47.61	260.28	-0.74	-48.35
COC(=O)[C@@H]1O[C@@H](C(=O)[N-]S(C)(=O)=O)C[C@H]1C	REAL250004724849	0	31	-1.0	-54.82	279.34	0.52	-54.30
CC1CCN2C=C(C(=O)[N-]S(C)(=O)=O)N=C2C1	REAL250004724850	0	31	-1.0	-58.53	270.89	1.17	-57.36
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)S1	REAL250004724851	0	22	-1.0	-47.07	244.07	1.36	-45.71
CS(=O)(=O)[N-]C(=O)C1=NN(C2CCOCC2)C=C1	REAL250004724852	0	32	-1.0	-55.87	280.76	-0.95	-56.82
CC1(C)[C@@]2(C)CC[C@]1(C(=O)[N-]S(C)(=O)=O)OC2=O	REAL250004724853	0	34	-1.0	-49.29	280.21	1.00	-48.29
CC1=C(C(=O)[N-]S(C)(=O)=O)C=C(C2=CC=CC=C2)O1	REAL250004724854	0	31	-1.0	-50.67	284.61	3.00	-47.67
CS(=O)(=O)[N-]C(=O)C1CNC(=O)C2=CC=CC=C21	REAL250004724855	0	29	-1.0	-52.62	263.40	-1.17	-53.79
CS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004724856	0	30	-1.0	-44.82	257.84	1.52	-43.30
CC1=CN(CC(=O)[N-]S(C)(=O)=O)N=C1C(F)(F)F	REAL250004724857	0	27	-1.0	-52.67	268.70	0.19	-52.48
CC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724858	0	31	-1.0	-50.16	276.19	3.18	-46.98
CS(=O)(=O)[N-]C(=O)C1=CN=CC(N2CCCC2=O)=C1	REAL250004724859	0	31	-1.0	-64.11	277.12	-0.12	-64.23
CS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004724860	0	27	-1.0	-47.20	258.68	-3.80	-51.00
CS(=O)(=O)[N-]C(=O)CC1=CC=CC2=CN=CC=C21	REAL250004724861	0	29	-1.0	-50.75	264.68	1.51	-49.24
CC1=NOC(C2(C(=O)[N-]S(C)(=O)=O)CCOCC2)=C1	REAL250004724862	0	34	-1.0	-47.02	288.31	-0.14	-47.16
CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)NC(C2CC2)=C1	REAL250004724863	0	33	-1.0	-56.71	291.42	2.58	-54.13
CC(C)(C)OC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004724864	0	33	-1.0	-50.35	286.54	0.71	-49.64
CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C(F)(F)F	REAL250004724865	0	28	-1.0	-47.66	254.82	1.25	-46.41
CC1=C(C(=O)[N-]S(C)(=O)=O)SC(C2CCOC2)=N1	REAL250004724866	0	31	-1.0	-47.29	284.12	-1.06	-48.35
CS(=O)(=O)[N-]C(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL250004724867	0	24	-1.0	-43.65	260.34	2.15	-41.50
CSC1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)S1	REAL250004724868	0	26	-1.0	-49.76	269.64	1.93	-47.83
CC(=O)N[C@H](CC(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004724869	0	33	-1.0	-57.48	278.01	-0.23	-57.71
CC1=CN2C=C(C(=O)[N-]S(C)(=O)=O)N=C2C=C1	REAL250004724870	0	27	-1.0	-59.07	254.62	1.53	-57.54
CS(=O)(=O)[N-]C(=O)C1=CN=CC(N2CCCC2)=N1	REAL250004724871	0	31	-1.0	-50.03	274.27	-1.54	-51.57
CS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004724872	0	23	-1.0	-54.17	237.59	0.02	-54.15
CS(=O)(=O)[N-]C(=O)CC1=CC(Cl)=CC2=CC=CC=C21	REAL250004724873	0	30	-1.0	-48.91	286.24	3.78	-45.13
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1N1CCOCC1	REAL250004724874	0	37	-1.0	-54.95	312.19	0.77	-54.18
CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC(Cl)=C1F	REAL250004724875	0	21	-1.0	-47.66	241.95	1.61	-46.05
CS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CCC1	REAL250004724876	0	31	-1.0	-48.14	273.41	1.63	-46.51
COC1=CC=C2C=C(C(=O)[N-]S(C)(=O)=O)SC2=C1	REAL250004724877	0	28	-1.0	-51.80	272.14	1.21	-50.59
COC1=CC=C2C(CC(=O)[N-]S(C)(=O)=O)=COC2=C1C	REAL250004724878	0	34	-1.0	-50.83	304.18	1.54	-49.29
CC1(C(=O)[N-]S(C)(=O)=O)OC2=CC=CC=C2NC1=O	REAL250004724879	0	30	-1.0	-52.82	274.65	-1.71	-54.53
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NC2=C(Cl)C=CC=C12	REAL250004724880	0	29	-1.0	-48.74	274.31	2.06	-46.68
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1C1=CN(C)N=C1	REAL250004724881	0	34	-1.0	-54.26	303.38	2.35	-51.91
CC(C)(C)C1=CC(C(=O)[N-]S(C)(=O)=O)=CC(Cl)=N1	REAL250004724882	0	32	-1.0	-44.58	295.79	1.80	-42.78
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C2=CC=CC=C12	REAL250004724883	0	31	-1.0	-49.22	285.61	3.85	-45.37
CC1=NC2=C(Cl)C=CC=C2C=C1C(=O)[N-]S(C)(=O)=O	REAL250004724884	0	29	-1.0	-49.42	278.05	2.14	-47.28
CN1C(=O)COC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C21	REAL250004724885	0	30	-1.0	-49.66	271.64	-0.45	-50.11
CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1F	REAL250004724886	0	24	-1.0	-56.01	239.30	1.45	-54.56
CC1(Br)CC1C(=O)[N-]S(C)(=O)=O	REAL250004724887	0	21	-1.0	-46.99	215.12	0.16	-46.83
CS(=O)(=O)[N-]C(=O)C1=CN(CC2CCOC2)N=N1	REAL250004724888	0	31	-1.0	-53.20	279.27	-2.28	-55.48
CS(=O)(=O)[N-]C(=O)CCC1=NN=C(C(F)F)O1	REAL250004724889	0	25	-1.0	-46.41	253.45	-4.86	-51.27
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC2(CCC2)C1	REAL250004724890	0	38	-1.0	-50.53	311.15	5.00	-45.53
CC(=CC1CCC(C)CC1)C(=O)[N-]S(C)(=O)=O	REAL250004724891	0	37	-1.0	-49.83	294.09	3.27	-46.56
CN1N=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C21	REAL250004724892	0	27	-1.0	-59.98	254.23	0.41	-59.57
CC(C)C(C)(CC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004724893	0	39	-1.0	-47.43	302.86	4.14	-43.29
C[C@@H]1C[C@]1(C(=O)[N-]S(C)(=O)=O)C(=O)OC(C)(C)C	REAL250004724894	0	36	-1.0	-48.02	300.79	2.47	-45.55
CS(=O)(=O)[N-]C(=O)C1CCC1C1=CC=C(F)C=C1	REAL250004724895	0	31	-1.0	-47.41	269.59	2.68	-44.73
CSCCCCCCC(=O)[N-]S(C)(=O)=O	REAL250004724896	0	33	-1.0	-47.11	297.59	2.51	-44.60
CCC1=C(CC(=O)[N-]S(C)(=O)=O)C2=CC=CC=C2O1	REAL250004724897	0	33	-1.0	-52.24	296.64	3.06	-49.18
CS(=O)(=O)[N-]C(=O)C=CSC1=CC=CC=C1	REAL250004724898	0	26	-1.0	-50.24	262.34	2.21	-48.03
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C(C)N1C1=CN=CC=N1	REAL250004724899	0	33	-1.0	-57.85	296.11	1.42	-56.43
CC1=CN(C2CCOCC2)N=C1C(=O)[N-]S(C)(=O)=O	REAL250004724900	0	35	-1.0	-55.99	299.24	-0.29	-56.28
CS(=O)(=O)[N-]C(=O)C1(C2=NC=CC3=CC=CC=C32)CC1	REAL250004724901	0	33	-1.0	-53.00	294.65	2.75	-50.25
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1C(F)(F)F	REAL250004724902	0	27	-1.0	-49.61	258.85	2.07	-47.54
CCOC1=CC=CC(CCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004724903	0	34	-1.0	-48.64	299.64	2.17	-46.47
CCN(C(=O)OC(C)(C)C)C(C)C(=O)[N-]S(C)(=O)=O	REAL250004724904	0	40	-1.0	-48.90	324.10	1.32	-47.58
CS(=O)(=O)[N-]C(=O)CC1=C2CCCCN2N=C1	REAL250004724905	0	31	-1.0	-51.85	270.61	0.54	-51.31
COC1=CC(F)=C(C(=O)[N-]S(C)(=O)=O)C(Cl)=C1	REAL250004724906	0	25	-1.0	-51.94	257.45	0.13	-51.81
CC1(C)OC(=O)C2=CC=CC=C2C1C(=O)[N-]S(C)(=O)=O	REAL250004724907	0	34	-1.0	-54.24	296.13	2.49	-51.75
CS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=C2C=CC=CN21	REAL250004724908	0	27	-1.0	-55.97	256.58	1.98	-53.99
CC1(C(=O)[N-]S(C)(=O)=O)COC2=CC=CC=C2O1	REAL250004724909	0	30	-1.0	-52.46	268.57	0.44	-52.02
COC(=O)C=CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724910	0	31	-1.0	-51.66	291.42	2.49	-49.17
CS(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004724911	0	29	-1.0	-54.59	261.56	1.77	-52.82
CC(C)CC1(C(=O)[N-]S(C)(=O)=O)CCNC1=O	REAL250004724912	0	34	-1.0	-56.14	277.74	-1.89	-58.03
CC1=CC(C)=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004724913	0	34	-1.0	-51.06	292.69	3.38	-47.68
CC1(C(=O)[N-]S(C)(=O)=O)CCC(F)(F)CC1	REAL250004724914	0	30	-1.0	-43.69	253.51	1.14	-42.55
CS(=O)(=O)[N-]C(=O)C=CC1=CSC(C(F)(F)F)=C1	REAL250004724915	0	25	-1.0	-47.67	267.45	1.80	-45.87
CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[C@@H]1C(F)(F)F	REAL250004724916	0	30	-1.0	-46.39	253.71	1.24	-45.15
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=C(F)C=CC=C1Cl	REAL250004724917	0	28	-1.0	-52.59	271.56	2.89	-49.70
CC(C(=O)[N-]S(C)(=O)=O)N1C=CC(C(F)(F)F)=N1	REAL250004724918	0	27	-1.0	-40.21	265.85	-0.13	-40.34
CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C(F)(F)F	REAL250004724919	0	28	-1.0	-53.82	270.34	2.48	-51.34
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C2NC=CC2=C1	REAL250004724920	0	29	-1.0	-54.39	268.13	1.70	-52.69
COC(=O)C1=COC(C=CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004724921	0	28	-1.0	-52.12	276.21	0.54	-51.58
CS(=O)(=O)[N-]C(=O)C1=CN(CC2CCCC2)N=C1	REAL250004724922	0	34	-1.0	-50.04	295.55	1.80	-48.24
CC1=CC=CC(COC(C)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724923	0	34	-1.0	-52.43	302.98	2.80	-49.63
CC1(C)[C@H](C(=O)[N-]S(C)(=O)=O)[C@H]1C1=CC=CC=C1	REAL250004724924	0	34	-1.0	-48.81	287.90	3.36	-45.45
COC1=CC(C)=CC(C(=O)[N-]S(C)(=O)=O)=C1C	REAL250004724925	0	31	-1.0	-52.47	269.88	1.22	-51.25
CS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C2=C1CCCC2	REAL250004724926	0	37	-1.0	-44.90	309.87	4.23	-40.67
COCCN1N=CC(C(=O)[N-]S(C)(=O)=O)=C1C	REAL250004724927	0	31	-1.0	-48.74	279.92	-1.38	-50.12
CS(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004724928	0	31	-1.0	-47.81	274.60	3.03	-44.78
CS(=O)(=O)[N-]C(=O)CC1=COC2=CC(Cl)=CC=C12	REAL250004724929	0	27	-1.0	-47.24	271.43	2.02	-45.22
CS(=O)(=O)[N-]C(=O)[C@@H]1OCCO[C@@H]1C(F)(F)F	REAL250004724930	0	26	-1.0	-46.67	237.63	-1.17	-47.84
CS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C2=CC=CC=C12	REAL250004724931	0	33	-1.0	-46.03	296.30	4.09	-41.94
CCOC(=O)C1(CC(=O)[N-]S(C)(=O)=O)CCOCC1	REAL250004724932	0	37	-1.0	-52.65	303.74	0.64	-52.01
CS(=O)(=O)[N-]C(=O)C1C2CC3=CC(Cl)=CC=C3C21	REAL250004724933	0	29	-1.0	-47.59	270.19	3.36	-44.23
CS(=O)(=O)[N-]C(=O)C1CC2=CC=C(Cl)C=C21	REAL250004724934	0	25	-1.0	-46.96	248.88	2.21	-44.75
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCOCC2)C=C1	REAL250004724935	0	35	-1.0	-51.24	297.03	1.94	-49.30
CN1CC(=O)NC2=CC(C(=O)[N-]S(C)(=O)=O)=CN=C21	REAL250004724936	0	30	-1.0	-47.95	273.41	-2.93	-50.88
CS(=O)(=O)[N-]C(=O)C=CC1=C(C(F)(F)F)SC=C1	REAL250004724937	0	25	-1.0	-51.54	262.50	1.62	-49.92
CS(=O)(=O)[N-]C(=O)CCC1=CC=C(C(F)F)C=C1	REAL250004724938	0	30	-1.0	-46.39	280.45	2.82	-43.57
CS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004724939	0	23	-1.0	-52.06	233.70	-0.32	-52.38
CCOC(C(=O)[N-]S(C)(=O)=O)C1CCOC1	REAL250004724940	0	32	-1.0	-48.77	274.11	-0.36	-49.13
COC1=CC=CC(C(C)(C)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004724941	0	34	-1.0	-53.71	288.98	1.36	-52.35
CC(C)(C)CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724942	0	36	-1.0	-51.47	301.01	3.59	-47.88
CCOC1COCCC1CC(=O)[N-]S(C)(=O)=O	REAL250004724943	0	35	-1.0	-47.13	290.18	-0.62	-47.75
CS(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004724944	0	31	-1.0	-48.96	282.95	3.34	-45.62
CS(=O)(=O)[N-]C(=O)C=CCOC1CCOCC1	REAL250004724945	0	33	-1.0	-51.15	288.76	-0.93	-52.08
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)N=C1	REAL250004724946	0	24	-1.0	-47.15	248.55	0.32	-46.83
COC(=O)C1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)O1	REAL250004724947	0	28	-1.0	-48.35	277.71	0.72	-47.63
CC(C)(C(=O)[N-]S(C)(=O)=O)C1=CC=C(C#N)C=C1	REAL250004724948	0	31	-1.0	-45.94	280.27	2.44	-43.50
CN1C=C(C2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2)C=N1	REAL250004724949	0	31	-1.0	-55.82	284.48	1.87	-53.95
CC1=NN(CC(=O)[N-]S(C)(=O)=O)C(C(F)F)=C1	REAL250004724950	0	27	-1.0	-54.79	262.86	-0.15	-54.94
CS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(=O)C1=CC=CC=N1	REAL250004724951	0	34	-1.0	-66.24	298.78	0.82	-65.42
CCOC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(C)(=O)=O)C1	REAL250004724952	0	33	-1.0	-53.84	286.29	1.61	-52.23
COC(=O)C1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1C	REAL250004724953	0	30	-1.0	-50.49	275.26	1.75	-48.74
CS(=O)(=O)[N-]C(=O)CC1=CN2C=C(F)C=CC2=N1	REAL250004724954	0	27	-1.0	-56.52	259.40	1.81	-54.71
CC(C)(C)N1C=CC=C(C(=O)[N-]S(C)(=O)=O)C1=O	REAL250004724955	0	33	-1.0	-65.58	278.63	1.50	-64.08
CC1=NC2=CC=CC(Cl)=C2C=C1C(=O)[N-]S(C)(=O)=O	REAL250004724956	0	29	-1.0	-48.65	276.44	1.97	-46.68
CC1=CSC2=NC(CC(=O)[N-]S(C)(=O)=O)=CN12	REAL250004724957	0	27	-1.0	-61.00	264.74	1.51	-59.49
CS(=O)(=O)[N-]C(=O)CN1C=NC=C1C1=CC=CC=C1	REAL250004724958	0	31	-1.0	-50.66	278.52	3.24	-47.42
CS(=O)(=O)[N-]C(=O)CC1=CC2=CC=NC=C2C=C1	REAL250004724959	0	29	-1.0	-48.50	267.89	1.62	-46.88
CS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004724960	0	28	-1.0	-65.83	255.27	1.10	-64.73
CS(=O)(=O)[N-]C(=O)CN1CCCCC(=O)C1=O	REAL250004724961	0	30	-1.0	-50.56	263.86	-0.71	-51.27
CS(=O)(=O)[N-]C(=O)C1CC2CCCCC(C1)C2=O	REAL250004724962	0	36	-1.0	-46.28	280.66	1.69	-44.59
CS(=O)(=O)[N-]C(=O)CC[C@H]1CC[C@@H](C(N)=O)O1	REAL250004724963	0	32	-1.0	-59.81	282.79	-2.88	-62.69
CS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=NC=N1	REAL250004724964	0	22	-1.0	-43.72	235.31	-0.52	-44.24
CS(=O)(=O)[N-]C(=O)CCCOC1CCOCC1	REAL250004724965	0	35	-1.0	-49.44	296.99	-0.76	-50.20
CCN1C=C(C(=O)[N-]S(C)(=O)=O)C(C2CC2)=N1	REAL250004724966	0	31	-1.0	-53.63	280.08	1.26	-52.37
CC1=CC2=C(SC=C2CC(=O)[N-]S(C)(=O)=O)S1	REAL250004724967	0	27	-1.0	-48.20	276.36	2.39	-45.81
CC(C)(C)OC(=O)NC1CC(C(=O)[N-]S(C)(=O)=O)C1	REAL250004724968	0	38	-1.0	-47.32	319.63	-0.80	-48.12
C[C@H](CC(=O)[N-]S(C)(=O)=O)NC(=O)OC(C)(C)C	REAL250004724969	0	37	-1.0	-51.36	312.73	-0.81	-52.17
COC(C(=O)[N-]S(C)(=O)=O)C(=O)OC(C)(C)C	REAL250004724970	0	33	-1.0	-51.39	289.21	0.70	-50.69
CS(=O)(=O)[N-]C(=O)CCC1=CC=CC2=CC=CC=C21	REAL250004724971	0	33	-1.0	-49.59	290.77	4.07	-45.52
CC(CCC1=CC=C(F)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004724972	0	33	-1.0	-47.86	293.36	3.31	-44.55
CC(C)(CC(=O)[N-]S(C)(=O)=O)C1=CC=C(F)C=C1	REAL250004724973	0	33	-1.0	-43.08	278.67	2.68	-40.40
CS(=O)(=O)[N-]C(=O)C1=CC2=C(Cl)N=CC=C2S1	REAL250004724974	0	23	-1.0	-49.66	253.67	0.54	-49.12
COCC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1F	REAL250004724975	0	28	-1.0	-48.56	263.24	0.51	-48.05
CCN1N=CN=C1C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004724976	0	33	-1.0	-49.13	294.36	3.07	-46.06
CS(=O)(=O)[N-]C(=O)C(CC1=CC=CN=C1)C1CCCC1	REAL250004724977	0	39	-1.0	-46.28	315.50	3.63	-42.65
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC(Cl)=C2S1	REAL250004724978	0	23	-1.0	-46.88	254.05	0.54	-46.34
CS(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CC=C2)=C1	REAL250004724979	0	28	-1.0	-48.57	262.86	2.65	-45.92
CS(=O)(=O)[N-]C(=O)C1=CC=CC(OC2=CC=CC=N2)=C1	REAL250004724980	0	31	-1.0	-58.51	291.14	0.94	-57.57
CCOC(C(=O)[N-]S(C)(=O)=O)C1CCOCC1	REAL250004724981	0	35	-1.0	-52.28	287.37	0.31	-51.97
CS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004724982	0	26	-1.0	-57.83	245.59	0.94	-56.89
CC1(C)CC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2O1	REAL250004724983	0	32	-1.0	-55.38	281.89	1.80	-53.58
CS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCCC1	REAL250004724984	0	30	-1.0	-47.68	265.52	1.05	-46.63
CC(CC(=O)C1=CC=C(F)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004724985	0	32	-1.0	-44.63	291.22	2.44	-42.19
CS(=O)(=O)[N-]C(=O)C1=CC=C(SC(F)(F)F)O1	REAL250004724986	0	22	-1.0	-47.92	248.23	0.22	-47.70
CC(C)(C)C1=CSC(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004724987	0	29	-1.0	-53.53	271.44	0.13	-53.40
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1CCC#N	REAL250004724988	0	28	-1.0	-51.15	267.10	0.06	-51.09
CS(=O)(=O)[N-]C(=O)CC1NC(=O)C2=CC=CC=C21	REAL250004724989	0	29	-1.0	-50.12	266.78	-1.13	-51.25
CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C1=CC=CC=N1	REAL250004724990	0	29	-1.0	-58.66	273.02	0.38	-58.28
CS(=O)(=O)[N-]C(=O)CS(=O)C1=CC=C(Cl)C=C1	REAL250004724991	0	26	-1.0	-54.12	274.13	-0.25	-54.37
CS(=O)(=O)[N-]C(=O)C1=CN=C(CC2CC2)S1	REAL250004724992	0	27	-1.0	-48.68	265.65	0.67	-48.01
CC1=CC2=C(S1)C(CC(=O)[N-]S(C)(=O)=O)=CS2	REAL250004724993	0	27	-1.0	-49.33	275.66	2.37	-46.96
CN1N=C2CCSCC2=C1C(=O)[N-]S(C)(=O)=O	REAL250004724994	0	29	-1.0	-48.13	264.54	0.80	-47.33
CS(=O)(=O)[N-]C(=O)C1=CSC(N2CCCCC2)=N1	REAL250004724995	0	32	-1.0	-52.60	288.20	-0.14	-52.74
CS(=O)(=O)[N-]C(=O)CCCC(=O)C1=CC=CC=C1	REAL250004724996	0	32	-1.0	-57.00	290.00	2.56	-54.44
CC(=O)N(CC(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004724997	0	31	-1.0	-48.38	273.29	1.11	-47.27
CS(=O)(=O)[N-]C(=O)C1=CC=C(CN2CCOCC2)O1	REAL250004724998	0	34	-1.0	-51.72	296.82	-2.21	-53.93
CS(=O)(=O)[N-]C(=O)C1=CN(CC2CNC(=O)O2)N=N1	REAL250004724999	0	29	-1.0	-65.48	277.42	-5.22	-70.70
CS(=O)(=O)[N-]C(=O)[C@]1(C2=CC=CC=C2)C[C@@H](F)C1	REAL250004725000	0	31	-1.0	-46.06	277.03	2.89	-43.17
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CN=C2)CC2(CCC2)C1	REAL250004725001	0	37	-1.0	-49.18	306.19	3.19	-45.99
CS(=O)(=O)[N-]C(=O)C1=CSC(C2=NC=CN2)=N1	REAL250004725002	0	24	-1.0	-60.75	252.02	-2.06	-62.81
CO[C@@H](CNC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004725003	0	38	-1.0	-49.91	326.48	-2.00	-51.91
CCN1N=CC(C(=O)[N-]S(C)(=O)=O)=C1C1CC1	REAL250004725004	0	31	-1.0	-51.52	274.58	0.93	-50.59
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCOC2=C1	REAL250004725005	0	28	-1.0	-50.00	262.84	0.33	-49.67
CC(C)(C(=O)[N-]S(C)(=O)=O)C1=CC=C(F)C=C1F	REAL250004725006	0	30	-1.0	-50.18	268.63	2.06	-48.12
COC(=O)C1=NN(CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725007	0	27	-1.0	-53.85	263.13	-0.75	-54.60
COC(=O)C1=NN(CCCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725008	0	33	-1.0	-56.35	306.73	0.61	-55.74
CCCCC1=NC(C)=C(CC(=O)[N-]S(C)(=O)=O)S1	REAL250004725009	0	35	-1.0	-47.65	317.61	1.96	-45.69
CC1=C(CC(=O)[N-]S(C)(=O)=O)SC(C2CCC2)=N1	REAL250004725010	0	33	-1.0	-48.34	301.01	1.80	-46.54
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC(=O)N2)C=C1	REAL250004725011	0	32	-1.0	-55.24	287.81	0.08	-55.16
CC1=NC(C(C)C)=NC=C1C(=O)[N-]S(C)(=O)=O	REAL250004725012	0	31	-1.0	-44.17	274.20	0.32	-43.85
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H](C1)S2(=O)=O	REAL250004725013	0	31	-1.0	-53.10	260.49	-2.29	-55.39
CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N1CCCC1=O	REAL250004725014	0	35	-1.0	-50.63	307.69	2.69	-47.94
CS(=O)(=O)[N-]C(=O)C1CCC2=NN=CN2CC1	REAL250004725015	0	30	-1.0	-52.20	258.01	2.05	-50.15
CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)N=CNC2=C1	REAL250004725016	0	26	-1.0	-54.82	250.26	-1.15	-55.97
C=CCCCC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004725017	0	37	-1.0	-48.93	320.55	4.44	-44.49
CC1(C(=O)[N-]S(C)(=O)=O)OCCC2=CC=CC=C21	REAL250004725018	0	32	-1.0	-50.62	272.63	0.96	-49.66
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1NC(=O)CO2	REAL250004725019	0	27	-1.0	-53.74	250.29	-1.86	-55.60
CS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)N=CO1	REAL250004725020	0	20	-1.0	-47.89	217.49	-3.82	-51.71
CN1CCC(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C21	REAL250004725021	0	33	-1.0	-50.55	272.62	1.39	-49.16
CN1CCOC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C21	REAL250004725022	0	31	-1.0	-52.61	270.37	-0.83	-53.44
CC1=CC=C(Cl)C=C1OCC(=O)[N-]S(C)(=O)=O	REAL250004725023	0	28	-1.0	-48.67	272.60	2.17	-46.50
CC1=CC(C(F)(F)F)=NC(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004725024	0	25	-1.0	-55.01	258.31	-0.46	-55.47
CS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004725025	0	21	-1.0	-55.66	223.44	0.36	-55.30
CS(=O)(=O)[N-]C(=O)CN1CCCCS1(=O)=O	REAL250004725026	0	29	-1.0	-62.56	264.42	-3.15	-65.71
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C(Cl)=C1	REAL250004725027	0	25	-1.0	-48.45	259.67	0.71	-47.74
CC1=CC2=CC=CC=C2N=C1C(=O)[N-]S(C)(=O)=O	REAL250004725028	0	29	-1.0	-55.14	262.52	1.44	-53.70
CS(=O)(=O)[N-]C(=O)C1CCOC2=C(F)C=CC=C21	REAL250004725029	0	29	-1.0	-47.18	258.23	1.53	-45.65
CS(=O)(=O)[N-]C(=O)C1CCC(S(C)(=O)=O)CC1	REAL250004725030	0	33	-1.0	-55.76	288.24	-1.97	-57.73
CS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004725031	0	26	-1.0	-59.11	250.46	-0.06	-59.17
CS(=O)(=O)[N-]C(=O)CN1N=C(C(F)F)C=C1C1CC1	REAL250004725032	0	31	-1.0	-53.64	293.53	1.39	-52.25
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC(F)=C2)S1	REAL250004725033	0	28	-1.0	-51.82	280.09	3.24	-48.58
CCC(CC1=CC=CC(C)=C1)C(=O)[N-]S(C)(=O)=O	REAL250004725034	0	36	-1.0	-51.10	304.90	3.66	-47.44
CC(C)(C)OC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725035	0	34	-1.0	-55.08	284.87	1.69	-53.39
CC1=CC=C([N+](=O)[O-])C(C)=C1C(=O)[N-]S(C)(=O)=O	REAL250004725036	0	29	-1.0	-48.50	270.32	2.03	-46.47
CO[C@]12CCC[C@@]1(C(=O)[N-]S(C)(=O)=O)CCO2	REAL250004725037	0	33	-1.0	-54.58	268.36	0.14	-54.44
CS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CCOCC1	REAL250004725038	0	39	-1.0	-46.98	294.45	1.63	-45.35
CC1=CC=C2OCC(C(=O)[N-]S(C)(=O)=O)=CC2=C1	REAL250004725039	0	30	-1.0	-50.69	271.66	1.72	-48.97
CS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C(F)(F)F	REAL250004725040	0	28	-1.0	-42.82	258.90	-2.49	-45.31
CS(=O)(=O)[N-]C(=O)C1(C2=CC=C(C#N)C=C2)CCCC1	REAL250004725041	0	35	-1.0	-49.52	301.70	3.93	-45.59
COC1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1OC	REAL250004725042	0	33	-1.0	-51.21	295.43	0.88	-50.33
COC(=O)CC[C@@H]1CC[C@H](C(=O)[N-]S(C)(=O)=O)O1	REAL250004725043	0	34	-1.0	-55.35	300.85	1.00	-54.35
COC(=O)[C@@H]1CO[C@H](CCC(=O)[N-]S(C)(=O)=O)C1	REAL250004725044	0	34	-1.0	-52.50	299.30	-0.08	-52.58
COC1=CC=C(OC)C(C=CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004725045	0	33	-1.0	-55.70	294.60	0.31	-55.39
CC(C)(C)OC(=O)[C@@H]1CC[C@H]1C(=O)[N-]S(C)(=O)=O	REAL250004725046	0	36	-1.0	-51.93	303.33	2.11	-49.82
CS(=O)(=O)[N-]C(=O)CC1=CC=CC2=NC=CC=C12	REAL250004725047	0	29	-1.0	-49.75	264.64	1.38	-48.37
CS(=O)(=O)[N-]C(=O)CC1=CC2=NC=CC=C2C=C1	REAL250004725048	0	29	-1.0	-53.77	267.99	1.51	-52.26
CS(=O)(=O)[N-]C(=O)CC1=CSC(C2CCCC2)=N1	REAL250004725049	0	33	-1.0	-50.45	297.35	1.37	-49.08
CC1(C)CCC2=C(C1)C(C(=O)[N-]S(C)(=O)=O)=NO2	REAL250004725050	0	33	-1.0	-55.17	278.93	1.37	-53.80
CCN1N=CC(C(=O)[N-]S(C)(=O)=O)=C1Br	REAL250004725051	0	24	-1.0	-47.53	248.17	-0.47	-48.00
CS(=O)(=O)[N-]C(=O)CC1=CSC(C2CC2)=N1	REAL250004725052	0	27	-1.0	-51.02	263.37	0.32	-50.70
CC1=C(C(=O)[N-]S(C)(=O)=O)C=CN1CC1=CC=CC=C1	REAL250004725053	0	35	-1.0	-56.87	309.46	4.39	-52.48
CS(=O)(=O)[N-]C(=O)CCC1CCC2=CC=CC=C21	REAL250004725054	0	34	-1.0	-49.21	290.58	3.69	-45.52
CS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=CC=N1	REAL250004725055	0	23	-1.0	-50.42	239.40	-0.35	-50.77
CC1=NN(C2CCOCC2)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725056	0	35	-1.0	-51.16	299.61	-0.34	-51.50
CC(C)(CC(=O)[N-]S(C)(=O)=O)CC(F)(F)F	REAL250004725057	0	29	-1.0	-44.57	248.39	0.74	-43.83
COC1=CC=C2CC(C(=O)[N-]S(C)(=O)=O)CCC2=C1	REAL250004725058	0	35	-1.0	-48.14	296.58	2.10	-46.04
CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](OC(F)F)CC1	REAL250004725059	0	31	-1.0	-48.46	270.71	-0.02	-48.48
CCOC(=O)N(C)CCCC(=O)[N-]S(C)(=O)=O	REAL250004725060	0	34	-1.0	-53.81	301.50	0.20	-53.61
CS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)CO1	REAL250004725061	0	35	-1.0	-50.70	286.78	1.76	-48.94
CS(=O)(=O)[N-]C(=O)CC1CCC2(CCOCC2)CO1	REAL250004725062	0	39	-1.0	-50.27	303.99	0.38	-49.89
CS(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004725063	0	21	-1.0	-57.81	223.49	0.31	-57.50
CS(=O)(=O)[N-]C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)C1(F)F	REAL250004725064	0	28	-1.0	-47.54	266.81	2.61	-44.93
CS(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004725065	0	33	-1.0	-47.02	291.27	3.51	-43.51
COC(=O)C1=NC(C(=O)[N-]S(C)(=O)=O)=CS1	REAL250004725066	0	23	-1.0	-53.92	247.52	-1.83	-55.75
CN1N=C(C2=CC=CN=C2)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725067	0	30	-1.0	-49.05	278.05	0.50	-48.55
CN1N=C(C2=CC=NC=C2)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725068	0	30	-1.0	-47.38	278.24	0.52	-46.86
CCN1N=C(C2CC2)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725069	0	31	-1.0	-48.75	277.07	1.65	-47.10
CC1=CN2N=CC(C(=O)[N-]S(C)(=O)=O)=C2N=C1	REAL250004725070	0	26	-1.0	-62.64	249.65	0.03	-62.61
CS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1C1CC1	REAL250004725071	0	33	-1.0	-57.05	290.37	2.82	-54.23
CC1=CC=C([N+](=O)[O-])C(C(=O)[N-]S(C)(=O)=O)=C1C	REAL250004725072	0	29	-1.0	-63.44	267.29	2.36	-61.08
CN1C=C(C(=O)[N-]S(C)(=O)=O)C(Br)=N1	REAL250004725073	0	21	-1.0	-51.24	227.78	-1.29	-52.53
CS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004725074	0	28	-1.0	-46.35	255.72	1.49	-44.86
CC1=NC(=O)C2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2N1	REAL250004725075	0	29	-1.0	-53.58	271.82	-1.20	-54.78
C[C@H](NC(=O)CCC(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004725076	0	37	-1.0	-47.56	325.40	1.16	-46.40
CS(=O)(=O)[N-]C(=O)C1=CC2=C(Cl)C=NC=C2S1	REAL250004725077	0	23	-1.0	-47.13	253.71	0.61	-46.52
CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=C(N)C([N+](=O)[O-])=C1	REAL250004725078	0	25	-1.0	-45.53	259.30	-0.13	-45.66
CS(=O)(=O)[N-]C(=O)CC1=COC2=C(F)C(F)=CC=C12	REAL250004725079	0	27	-1.0	-46.29	267.49	1.63	-44.66
CCSC1=CC=CC=C1CC(=O)[N-]S(C)(=O)=O	REAL250004725080	0	31	-1.0	-51.50	285.81	2.91	-48.59
CS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)NCCC2	REAL250004725081	0	29	-1.0	-66.65	262.32	-1.63	-68.28
CC(C)(C)OC(=O)NC[C@@H]1C[C@@H]1C(=O)[N-]S(C)(=O)=O	REAL250004725082	0	38	-1.0	-55.86	319.65	-0.72	-56.58
CS(=O)(=O)[N-]C(=O)CC1CCC2=C(C=CS2)C1=O	REAL250004725083	0	30	-1.0	-61.09	277.42	2.87	-58.22
CCN1C=C(Cl)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725084	0	25	-1.0	-49.78	246.55	1.91	-47.87
CC1C2=CNN=C2CCC1C(=O)[N-]S(C)(=O)=O	REAL250004725085	0	31	-1.0	-47.78	259.06	-0.20	-47.98
COC1(C(=O)[N-]S(C)(=O)=O)CCS(=O)(=O)C1	REAL250004725086	0	28	-1.0	-51.09	253.90	-5.02	-56.11
CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004725087	0	23	-1.0	-49.84	228.06	-0.46	-50.30
CC(C)(C)OC(=O)NOCC(=O)[N-]S(C)(=O)=O	REAL250004725088	0	32	-1.0	-54.36	285.80	-1.47	-55.83
CC12CC3CC(C1)CC(C(=O)[N-]S(C)(=O)=O)(C3)C2	REAL250004725089	0	38	-1.0	-51.88	289.23	2.85	-49.03
CS(=O)(=O)[N-]C(=O)C1(C2=CC=C3OCCOC3=C2)CC1	REAL250004725090	0	34	-1.0	-52.38	292.51	2.13	-50.25
CCN1C=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=CC=C2)=N1	REAL250004725091	0	34	-1.0	-55.10	304.11	2.60	-52.50
C[C@H](C(=O)[N-]S(C)(=O)=O)N1CC2=CC=CC=C2C1=O	REAL250004725092	0	32	-1.0	-64.76	285.82	2.11	-62.65
COC1=CC=CC2=C(C(=O)[N-]S(C)(=O)=O)C=NN21	REAL250004725093	0	28	-1.0	-59.01	260.70	-1.02	-60.03
COC(=O)C1=CC(C)=C(C(=O)[N-]S(C)(=O)=O)O1	REAL250004725094	0	27	-1.0	-46.53	261.71	-0.07	-46.60
CC1CCC2=C(C1)C(C(=O)[N-]S(C)(=O)=O)=NN2	REAL250004725095	0	31	-1.0	-57.72	267.66	-0.15	-57.87
CC1CCC2=NNC(C(=O)[N-]S(C)(=O)=O)=C2C1	REAL250004725095	1	31	-1.0	-48.32	267.60	-0.16	-48.48
COC(=O)[C@H]1C2C=CC(CC2)[C@H]1C(=O)[N-]S(C)(=O)=O	REAL250004725096	0	35	-1.0	-53.80	280.83	2.25	-51.55
CCC1=NC(C)=C(CC(=O)[N-]S(C)(=O)=O)C(C)=N1	REAL250004725097	0	34	-1.0	-48.26	295.05	0.71	-47.55
CS(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004725098	0	23	-1.0	-54.12	233.72	0.40	-53.72
CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004725099	0	31	-1.0	-48.64	275.20	3.27	-45.37
CS(=O)(=O)[N-]C(=O)CCCC1=CC=C(C2CC2)C=C1	REAL250004725100	0	37	-1.0	-48.40	319.00	4.84	-43.56
CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCOC2)NC1=O	REAL250004725101	0	29	-1.0	-61.52	261.08	-2.20	-63.72
COC1=CC(OC)=NC(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004725102	0	27	-1.0	-50.03	260.61	-5.17	-55.20
COC1=CC2=NC=C(C(=O)[N-]S(C)(=O)=O)C=C2C=C1	REAL250004725103	0	30	-1.0	-50.08	275.24	0.25	-49.83
CS(=O)(=O)[N-]C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004725104	0	27	-1.0	-60.20	253.17	-1.08	-61.28
CC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004725105	0	29	-1.0	-52.28	263.11	1.73	-50.55
CCN1N=C(C(=O)[N-]S(C)(=O)=O)C=C1C1CC1	REAL250004725106	0	31	-1.0	-58.66	280.45	1.07	-57.59
COC(=O)[C@@H]1CCCC[C@@H]1C(=O)[N-]S(C)(=O)=O	REAL250004725107	0	33	-1.0	-55.78	272.86	1.60	-54.18
CN1C=NC2=CC=C(C(=O)[N-]S(C)(=O)=O)N=C21	REAL250004725108	0	26	-1.0	-55.99	248.63	0.95	-55.04
CC1=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=CC(F)=C2)=NO1	REAL250004725109	0	30	-1.0	-51.98	288.32	2.39	-49.59
CS(=O)(=O)[N-]C(=O)C1=CC=CN(CC(F)(F)F)C1=O	REAL250004725110	0	27	-1.0	-65.62	265.88	0.96	-64.66
CC1=CC(C#N)=CC(C)=C1CC(=O)[N-]S(C)(=O)=O	REAL250004725111	0	31	-1.0	-45.28	281.72	2.55	-42.73
CC1=NNC2=C(C(=O)[N-]S(C)(=O)=O)C=CC=C12	REAL250004725112	0	27	-1.0	-55.51	250.89	-0.07	-55.58
CS(=O)(=O)[N-]C(=O)C1CCOC2(CCCC2)C1	REAL250004725113	0	35	-1.0	-48.53	278.98	0.74	-47.79
CC1=CC=CC(C2=CC=CC(C(=O)[N-]S(C)(=O)=O)=C2)=C1	REAL250004725114	0	34	-1.0	-54.85	300.08	4.64	-50.21
CC1=CC(C(=O)[N-]S(C)(=O)=O)=CC(C)=C1C#N	REAL250004725115	0	28	-1.0	-45.40	263.55	1.95	-43.45
CS(=O)(=O)[N-]C(=O)C1CN(S(C)(=O)=O)C1	REAL250004725116	0	26	-1.0	-53.18	253.09	-4.56	-57.74
COC1=CC=C(CCC(=O)[N-]S(C)(=O)=O)C=N1	REAL250004725117	0	30	-1.0	-45.86	275.32	-1.36	-47.22
CNC(=O)NC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725118	0	30	-1.0	-68.12	275.46	-1.90	-70.02
CC1=CC(C)=C(CC(=O)[N-]S(C)(=O)=O)C(=O)N1	REAL250004725119	0	30	-1.0	-62.87	269.44	-0.80	-63.67
CN1C=C(C(=O)[N-]S(C)(=O)=O)C(C2CCCC2)=N1	REAL250004725120	0	34	-1.0	-53.74	291.56	1.39	-52.35
CC1CCC(C(=O)CCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004725121	0	38	-1.0	-45.98	307.46	2.68	-43.30
CS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCCCC2)C=C1	REAL250004725122	0	39	-1.0	-49.20	314.57	2.79	-46.41
CC(SC1=CC=C(F)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004725123	0	28	-1.0	-45.22	270.47	2.14	-43.08
CS(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004725124	0	21	-1.0	-55.94	223.48	0.42	-55.52
CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1CC1=CC=CC=C1	REAL250004725125	0	34	-1.0	-47.34	300.48	4.16	-43.18
CS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CN=N2)O1	REAL250004725126	0	27	-1.0	-57.55	265.06	-0.92	-58.47
CS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=N2)N=C1	REAL250004725127	0	27	-1.0	-54.63	261.95	0.99	-53.64
CC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1Cl	REAL250004725128	0	27	-1.0	-46.48	262.34	2.24	-44.24
CC1=CC(C)=NN1CCCC(=O)[N-]S(C)(=O)=O	REAL250004725129	0	33	-1.0	-52.43	293.32	1.01	-51.42
CS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004725130	0	25	-1.0	-65.40	239.58	-0.57	-65.97
CS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC(Cl)=CC=C21	REAL250004725131	0	26	-1.0	-45.95	257.31	1.37	-44.58
CS(=O)(=O)[N-]C(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL250004725132	0	30	-1.0	-58.64	272.80	-2.20	-60.84
CS(=O)(=O)[N-]C(=O)CC1C(=O)NC2=C(F)C=CC=C21	REAL250004725133	0	29	-1.0	-56.97	270.55	0.73	-56.24
COC1=CC=CC(CC(C)CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004725134	0	37	-1.0	-49.78	311.92	2.40	-47.38
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004725135	0	29	-1.0	-52.35	252.65	0.59	-51.76
CS(=O)(=O)[N-]C(=O)CC1CCCC(C(F)(F)F)O1	REAL250004725136	0	31	-1.0	-50.92	273.21	0.89	-50.03
COC1(C(=O)[N-]S(C)(=O)=O)CS(=O)(=O)C1	REAL250004725137	0	25	-1.0	-48.03	238.93	-5.29	-53.32
CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](NC2=CN=CC=N2)CC1	REAL250004725138	0	37	-1.0	-48.94	311.28	-0.24	-49.18
CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](NC2=NC=CC=N2)CC1	REAL250004725139	0	37	-1.0	-50.79	314.77	2.41	-48.38
CS(=O)(=O)[N-]C(=O)C1CS(=O)(=O)CC(=O)N1	REAL250004725140	0	25	-1.0	-48.59	245.44	-6.85	-55.44
CS(=O)(=O)[N-]C(=O)C1=NC=C(Br)C=N1	REAL250004725141	0	19	-1.0	-50.57	217.34	-1.54	-52.11
COC(=O)C1=CC=CN(CC(=O)[N-]S(C)(=O)=O)C1=O	REAL250004725142	0	30	-1.0	-58.66	283.98	1.28	-57.38
CS(=O)(=O)[N-]C(=O)C1(CCC2=CC=CC=C2)CC1	REAL250004725143	0	34	-1.0	-51.82	300.95	3.95	-47.87
CC1(C(=O)[N-]S(C)(=O)=O)CCOC2=CC=CC=C21	REAL250004725144	0	32	-1.0	-47.99	270.01	1.31	-46.68
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCCO1	REAL250004725145	0	32	-1.0	-51.55	276.99	1.29	-50.26
CC(=O)NC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1Cl	REAL250004725146	0	28	-1.0	-52.93	274.52	0.07	-52.86
CS(=O)(=O)[N-]C(=O)CC1CC(=O)NC2=CC=CC=C21	REAL250004725147	0	32	-1.0	-51.86	280.65	0.09	-51.77
COC(=O)NC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1F	REAL250004725148	0	29	-1.0	-55.61	277.32	-1.08	-56.69
COC(=O)C1CCCN(CC(=O)[N-]S(C)(=O)=O)C1=O	REAL250004725149	0	34	-1.0	-53.89	299.74	0.73	-53.16
CC1=C(Br)OC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725150	0	21	-1.0	-47.02	229.42	-0.17	-47.19
COC(=O)NC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(C)=C1	REAL250004725151	0	32	-1.0	-51.45	287.41	-0.59	-52.04
CNC(=O)NC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725152	0	30	-1.0	-56.57	275.32	-1.88	-58.45
CC1=NN(CC(F)F)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725153	0	27	-1.0	-51.21	260.38	0.01	-51.20
CC(C)CN1C=CC=C(C(=O)[N-]S(C)(=O)=O)C1=O	REAL250004725154	0	33	-1.0	-66.80	285.02	1.92	-64.88
CC1(C2=CC=CC=C2C(=O)[N-]S(C)(=O)=O)CC1	REAL250004725155	0	31	-1.0	-50.10	268.70	3.09	-47.01
CCC(C)(C)C1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004725156	0	36	-1.0	-48.49	281.83	3.08	-45.41
CC(C)(C)CC1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004725157	0	36	-1.0	-48.73	288.30	3.27	-45.46
CS(=O)(=O)[N-]C(=O)C1(C2=CC=C3OCOC3=C2)CC1	REAL250004725158	0	31	-1.0	-50.44	274.07	1.64	-48.80
CC1(C(=O)[N-]S(C)(=O)=O)CCC2(CC1)OCCO2	REAL250004725159	0	36	-1.0	-51.00	287.87	-0.11	-51.11
COC(=O)C1=CC(F)=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725160	0	27	-1.0	-49.48	265.67	1.29	-48.19
CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCCC2)N=C1N	REAL250004725161	0	34	-1.0	-44.03	290.64	0.11	-43.92
CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004725162	0	28	-1.0	-44.24	256.74	-0.71	-44.95
CC1=CC(C#N)=CC(C)=C1C(=O)[N-]S(C)(=O)=O	REAL250004725163	0	28	-1.0	-46.90	265.74	1.78	-45.12
CC1=C2C=C(C(=O)[N-]S(C)(=O)=O)OC2=C(F)C=C1	REAL250004725164	0	27	-1.0	-52.61	261.37	1.55	-51.06
CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)O1	REAL250004725165	0	25	-1.0	-51.71	242.36	-0.21	-51.92
CC1=C(C)N2N=CC(C(=O)[N-]S(C)(=O)=O)=C2C=C1	REAL250004725166	0	30	-1.0	-57.88	270.41	1.36	-56.52
CS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=C2)=CC=N1	REAL250004725167	0	30	-1.0	-56.44	274.95	2.10	-54.34
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C2=NC=CC=C12	REAL250004725168	0	29	-1.0	-64.29	261.29	1.88	-62.41
CS(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004725169	0	24	-1.0	-50.44	236.03	0.93	-49.51
CS(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(Cl)C=C1	REAL250004725170	0	24	-1.0	-50.65	246.35	1.38	-49.27
COC(=O)C1(C(=O)[N-]S(C)(=O)=O)CC1C1=CC=CC=C1	REAL250004725171	0	34	-1.0	-46.10	299.40	3.29	-42.81
CS(=O)(=O)[N-]C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004725172	0	24	-1.0	-54.10	237.81	1.59	-52.51
CC1=C2C=C(C(=O)[N-]S(C)(=O)=O)OC2=CC=C1	REAL250004725173	0	27	-1.0	-52.32	254.96	1.49	-50.83
CSC1=CC=C([N+](=O)[O-])C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725174	0	27	-1.0	-48.43	268.37	2.18	-46.25
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)[N-]S(C)(=O)=O	REAL250004725175	0	40	0.0	-55.11	327.17	3.92	-51.19
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)[N-]S(C)(=O)=O	REAL250004725175	1	40	0.0	-52.56	324.14	3.86	-48.70
COC1=CC=CN2N=CC(C(=O)[N-]S(C)(=O)=O)=C12	REAL250004725176	0	28	-1.0	-60.13	257.50	0.68	-59.45
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)C=C1	REAL250004725177	0	25	-1.0	-47.48	253.53	2.17	-45.31
CC1=C(C(=O)[N-]S(C)(=O)=O)C=C(C(C)(C)C)O1	REAL250004725178	0	33	-1.0	-50.49	287.94	1.98	-48.51
CC(C)(C)C1=NC=C(C=CC(=O)[N-]S(C)(=O)=O)S1	REAL250004725179	0	33	-1.0	-49.14	303.28	1.42	-47.72
CCC(C)OC1=CC=CC=C1C=CC(=O)[N-]S(C)(=O)=O	REAL250004725180	0	38	-1.0	-56.08	325.71	3.38	-52.70
CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC(C2CC2)=C1	REAL250004725181	0	32	-1.0	-52.71	290.30	3.20	-49.51
CC1=C(OCC(=O)[N-]S(C)(=O)=O)C(=O)C=CO1	REAL250004725182	0	27	-1.0	-62.03	258.93	0.27	-61.76
CS(=O)(=O)[N-]C(=O)CCC1=CC(F)=CC=C1[N+](=O)[O-]	REAL250004725183	0	29	-1.0	-52.59	274.23	2.40	-50.19
CS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004725184	0	22	-1.0	-47.59	228.76	-0.64	-48.23
CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004725185	0	21	-1.0	-44.80	228.08	-0.31	-45.11
CCC1=CC(C(=O)[N-]S(C)(=O)=O)=CC(Cl)=N1	REAL250004725186	0	26	-1.0	-44.15	258.81	0.62	-43.53
CN(CCCC(=O)[N-]S(C)(=O)=O)C(=O)C1=CC=NC=C1	REAL250004725187	0	36	-1.0	-56.43	315.73	0.36	-56.07
CC1=CC=CC=C1C1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004725188	0	34	-1.0	-50.44	293.35	4.38	-46.06
CCC1=NOC(COCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004725189	0	29	-1.0	-53.63	274.41	-2.37	-56.00
CS(=O)(=O)[N-]C(=O)CC1CCC(C(F)(F)F)O1	REAL250004725190	0	28	-1.0	-52.15	262.45	0.27	-51.88
COC1=CC2=CC(C(=O)[N-]S(C)(=O)=O)=C(C)N=C2C=C1	REAL250004725191	0	33	-1.0	-49.16	291.38	0.84	-48.32
CC1=CC=C(Br)C(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004725192	0	23	-1.0	-52.76	238.24	-0.17	-52.93
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C=C1F	REAL250004725193	0	25	-1.0	-53.60	248.19	0.20	-53.40
CC1=CC2=CC=C(C)C(C(=O)[N-]S(C)(=O)=O)=C2C=C1	REAL250004725194	0	33	-1.0	-58.33	291.34	3.65	-54.68
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(OC(F)(F)F)=C1	REAL250004725195	0	28	-1.0	-53.19	269.72	2.13	-51.06
CS(=O)(=O)[N-]C(=O)C1=CC=NC(C2=CC=CO2)=C1	REAL250004725196	0	27	-1.0	-52.86	261.42	0.55	-52.31
CS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)(F)F)=N1	REAL250004725197	0	22	-1.0	-44.64	235.68	-2.14	-46.78
CS(=O)(=O)[N-]C(=O)C1=CC=NC(C2=CC=CC=N2)=N1	REAL250004725198	0	28	-1.0	-57.33	270.68	-0.14	-57.47
CN1C(=O)CCC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C21	REAL250004725199	0	32	-1.0	-54.46	281.18	1.46	-53.00
CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004725200	0	25	-1.0	-50.82	256.70	-2.37	-53.19
CC1=CC(C(=O)[N-]S(C)(=O)=O)=CN=C1Br	REAL250004725201	0	23	-1.0	-44.71	239.14	-0.16	-44.87
CC1=CC=C2CC(C)(C(=O)[N-]S(C)(=O)=O)OC(=O)C2=C1	REAL250004725202	0	34	-1.0	-52.64	299.75	2.63	-50.01
CS(=O)(=O)[N-]C(=O)C1=CC=CC(NC2=NC=CS2)=C1	REAL250004725203	0	29	-1.0	-53.43	279.71	0.98	-52.45
CCCC1=CC(C(=O)[N-]S(C)(=O)=O)=CC(=O)N1	REAL250004725204	0	30	-1.0	-54.08	273.84	-0.46	-54.54
CS(=O)(=O)[N-]C(=O)C1=CNC(=O)C(C(F)(F)F)=C1	REAL250004725205	0	24	-1.0	-43.33	246.08	-1.48	-44.81
CCSC1=CNC(=O)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725206	0	28	-1.0	-62.95	268.80	-0.35	-63.30
CS(=O)(=O)[N-]C(=O)C1=C2N=C(C(F)F)NC2=CC=C1	REAL250004725207	0	27	-1.0	-65.53	264.59	0.41	-65.12
CS(=O)(=O)[N-]C(=O)C1=C2NC(C(F)F)=NC2=CC=C1	REAL250004725207	1	27	-1.0	-51.63	263.34	0.34	-51.29
CS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(F)(F)F)=N1	REAL250004725208	0	26	-1.0	-55.28	260.04	0.54	-54.74
CCOC1=CC=CC(CC(=O)[N-]S(C)(=O)=O)=N1	REAL250004725209	0	30	-1.0	-54.36	274.37	-0.95	-55.31
CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](CN2CCOCC2)O1	REAL250004725210	0	38	-1.0	-53.69	312.50	-2.05	-55.74
C[NH+]1CCC(OCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004725211	0	34	0.0	-66.73	282.41	0.88	-65.85
CS(=O)(=O)[N-]C(=O)C1=CC(=O)NC=C1Br	REAL250004725212	0	21	-1.0	-53.29	225.23	-1.31	-54.60
CC(C)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C(=O)N1	REAL250004725213	0	30	-1.0	-61.75	267.87	-0.19	-61.94
C[C@@H](NC(=O)CN1C=NN=N1)C(=O)[N-]S(C)(=O)=O	REAL250004725214	0	29	-1.0	-55.12	275.21	-2.95	-58.07
CS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004725215	0	20	-1.0	-40.42	222.09	-0.79	-41.21
CC1=NC2=C(C(=O)[N-]S(C)(=O)=O)C=CNC2=N1	REAL250004725216	0	26	-1.0	-72.80	246.70	-0.59	-73.39
CC1=NC2=C(C(=O)[N-]S(C)(=O)=O)C=CN=C2N1	REAL250004725216	1	26	-1.0	-61.48	246.86	-0.59	-62.07
CC1=NN(CC(=O)[N-]S(C)(=O)=O)C2=NC=CC=C12	REAL250004725217	0	29	-1.0	-60.62	272.42	0.54	-60.08
CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL250004725218	0	37	0.0	-67.08	309.03	2.56	-64.52
CS(=O)(=O)[N-]C(=O)C1=CC=C(CN2CCCCC2)O1	REAL250004725218	1	36	-1.0	-51.62	305.62	0.22	-51.40
C[C@H](NC(=O)CN1C=NN=N1)C(=O)[N-]S(C)(=O)=O	REAL250004725219	0	29	-1.0	-53.39	275.20	-2.95	-56.34
CN(C)C1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725220	0	36	-1.0	-50.98	305.89	2.90	-48.08
CCC1=C(C)C=C(C(=O)[N-]S(C)(=O)=O)C(=O)N1	REAL250004725221	0	30	-1.0	-63.02	267.42	-0.34	-63.36
CS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)S1	REAL250004725222	0	28	-1.0	-50.44	270.61	2.63	-47.81
COC1=CC(CC(=O)[N-]S(C)(=O)=O)=CC(OC)=C1	REAL250004725223	0	32	-1.0	-51.54	285.88	-0.25	-51.79
CS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=CC=CC=C2)=N1	REAL250004725224	0	30	-1.0	-56.89	277.18	2.30	-54.59
CS(=O)(=O)[N-]C(=O)CCCCCCCCC1CC1	REAL250004725225	0	42	-1.0	-46.59	348.97	5.18	-41.41
CN1N=CC2=C1C=C(C(=O)[N-]S(C)(=O)=O)C(=O)N2	REAL250004725226	0	27	-1.0	-55.19	257.17	-2.42	-57.61
COC1=C2C=CSC2=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725227	0	28	-1.0	-53.52	268.12	1.23	-52.29
CC1(C2=CC=CC(C(=O)[N-]S(C)(=O)=O)=C2)CC1	REAL250004725228	0	31	-1.0	-53.08	270.97	3.04	-50.04
CC1CCN(C2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2)C1	REAL250004725229	0	36	-1.0	-51.21	299.20	1.55	-49.66
CC(C(=O)[N-]S(C)(=O)=O)C1=CC(F)=CC(F)=C1	REAL250004725230	0	27	-1.0	-44.34	256.62	1.79	-42.55
CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)CCS2(=O)=O	REAL250004725231	0	28	-1.0	-56.97	268.88	-1.57	-58.54
CS(=O)(=O)[N-]C(=O)C1=NOC=C1C1=CC=CC=C1	REAL250004725232	0	27	-1.0	-55.36	259.29	1.41	-53.95
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(Cl)C=C2S1	REAL250004725233	0	24	-1.0	-47.75	259.41	2.40	-45.35
COC1=CC=CC(N2C=CC(C(=O)[N-]S(C)(=O)=O)=N2)=C1	REAL250004725234	0	32	-1.0	-61.24	293.60	0.89	-60.35
COC(C(=O)[N-]S(C)(=O)=O)C1=CC(F)=CC(F)=C1	REAL250004725235	0	28	-1.0	-46.56	272.03	1.32	-45.24
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)C=N1	REAL250004725236	0	30	-1.0	-53.11	274.69	2.07	-51.04
CS(=O)(=O)[N-]C(=O)C1=CN(CC2CCCO2)N=N1	REAL250004725237	0	31	-1.0	-54.85	282.28	-2.13	-56.98
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(OC)=N1	REAL250004725238	0	28	-1.0	-52.01	261.62	-2.86	-54.87
CS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004725239	0	28	-1.0	-55.73	261.43	-2.09	-57.82
CCC(=O)NC1=CN=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725240	0	30	-1.0	-61.33	276.22	-1.52	-62.85
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCC(=O)NC2=C1	REAL250004725241	0	31	-1.0	-51.00	287.52	-1.10	-52.10
CCOC(=O)C1CC12CC(C(=O)[N-]S(C)(=O)=O)C2	REAL250004725242	0	34	-1.0	-52.83	301.39	2.41	-50.42
CS(=O)(=O)[N-]C(=O)CC(C(F)F)N1C=CC=N1	REAL250004725243	0	27	-1.0	-41.71	252.96	-0.32	-42.03
CC1CN2N=C(C(=O)[N-]S(C)(=O)=O)C=C2C(=O)N1	REAL250004725244	0	29	-1.0	-61.16	267.18	-3.45	-64.61
CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CS2(=O)=O	REAL250004725245	0	26	-1.0	-51.03	260.46	-1.80	-52.83
CS(=O)(=O)[N-]C(=O)CC(C(F)F)N1C=CN=C1	REAL250004725246	0	27	-1.0	-45.65	254.94	1.21	-44.44
CC1=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=CS2)=NO1	REAL250004725247	0	27	-1.0	-49.96	275.38	1.40	-48.56
CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=CN=C12	REAL250004725248	0	26	-1.0	-56.78	249.18	1.41	-55.37
CS(=O)(=O)[N-]C(=O)C1=NN(CC(F)(F)F)C=C1	REAL250004725249	0	24	-1.0	-59.33	247.64	-0.43	-59.76
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004725250	0	26	-1.0	-57.38	246.56	0.93	-56.45
CS(=O)(=O)[N-]C(=O)C1COC2=CC(Cl)=CC=C2C1	REAL250004725251	0	29	-1.0	-43.11	274.46	1.52	-41.59
CC1(C)COCC(CC(=O)[N-]S(C)(=O)=O)O1	REAL250004725252	0	32	-1.0	-51.66	269.30	-0.63	-52.29
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C2=CN=CC=C12	REAL250004725253	0	30	-1.0	-53.42	269.34	0.35	-53.07
CC(C)(C)C1=CC=CC(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004725254	0	32	-1.0	-54.97	279.59	1.26	-53.71
CS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=NC=N2)=N1	REAL250004725255	0	26	-1.0	-49.44	255.84	2.30	-47.14
CS(=O)(=O)[N-]C(=O)[C@]12CCCC[C@H]1[C@@H]2Br	REAL250004725256	0	28	-1.0	-48.69	255.93	1.83	-46.86
CC1=NC2=C(CCCC2CC(=O)[N-]S(C)(=O)=O)O1	REAL250004725257	0	33	-1.0	-57.67	280.91	-0.07	-57.74
CS(=O)(=O)[N-]C(=O)CNC(=O)C1=C2C=CNC2=CC=C1	REAL250004725258	0	32	-1.0	-51.82	290.32	-1.03	-52.85
CCCCCC1=CC=CC(CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004725259	0	39	-1.0	-48.03	334.26	4.92	-43.11
CS(=O)(=O)[N-]C(=O)C1COC2=C(F)C=C(F)C=C2C1	REAL250004725260	0	29	-1.0	-41.96	270.34	1.12	-40.84
CCOC(=O)[C@]1(C(C)C)C[C@@H]1C(=O)[N-]S(C)(=O)=O	REAL250004725261	0	36	-1.0	-57.17	311.05	2.36	-54.81
CCCCC1=NC=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004725262	0	29	-1.0	-48.59	277.04	0.67	-47.92
CC(C)(C)OCC1=NC=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004725263	0	33	-1.0	-49.16	302.41	-0.51	-49.67
COCC1(C(=O)[N-]S(C)(=O)=O)CCCCO1	REAL250004725264	0	32	-1.0	-50.15	267.27	-1.38	-51.53
CC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1C(F)(F)F	REAL250004725265	0	27	-1.0	-54.82	254.25	1.78	-53.04
CS(=O)(=O)[N-]C(=O)[C@]12CCO[C@@H]1CCCCC2	REAL250004725266	0	35	-1.0	-47.26	252.95	0.54	-46.72
CN(C)C1=C2C=C(C(=O)[N-]S(C)(=O)=O)SC2=CC=C1	REAL250004725267	0	32	-1.0	-54.44	297.17	1.39	-53.05
CS(=O)(=O)[N-]C(=O)C1C2CC1(C1=CC=NC=C1)CC2	REAL250004725268	0	34	-1.0	-50.48	283.01	2.00	-48.48
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(F)C=C1F	REAL250004725269	0	28	-1.0	-51.62	266.71	2.61	-49.01
COC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(Cl)=N1	REAL250004725270	0	24	-1.0	-46.97	244.27	-2.33	-49.30
CCC1=NC2=C(C(=O)[N-]S(C)(=O)=O)C=CNC2=N1	REAL250004725271	0	29	-1.0	-72.52	267.31	0.29	-72.23
CCC1=NC2=C(C(=O)[N-]S(C)(=O)=O)C=CN=C2N1	REAL250004725271	1	29	-1.0	-61.42	268.28	0.06	-61.36
CS(=O)(=O)[N-]C(=O)C1=C2N=C(CC3CC3)N=C2NC=C1	REAL250004725272	0	33	-1.0	-73.35	298.20	1.90	-71.45
CS(=O)(=O)[N-]C(=O)C1=C2N=C(CC3CC3)NC2=NC=C1	REAL250004725272	1	33	-1.0	-62.32	299.59	1.64	-60.68
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C2CCCCC2=N1	REAL250004725273	0	33	-1.0	-49.48	278.50	1.77	-47.71
CC[C@H](CC(=O)[N-]S(C)(=O)=O)NC(=O)OC(C)(C)C	REAL250004725274	0	40	-1.0	-50.73	326.57	-0.28	-51.01
CC[C@@H](CC(=O)[N-]S(C)(=O)=O)NC(=O)OC(C)(C)C	REAL250004725275	0	40	-1.0	-50.77	326.57	-0.28	-51.05
CS(=O)(=O)[N-]C(=O)C1CCN(CC2=CC=CC=C2)C1=O	REAL250004725276	0	35	-1.0	-52.97	311.15	2.07	-50.90
CS(=O)(=O)[N-]C(=O)[C@@H]1CS(=O)(=O)CC(=O)N1	REAL250004725277	0	25	-1.0	-48.58	245.44	-6.86	-55.44
CCN1C=C([C@@H]2OCC[C@H]2C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004725278	0	35	-1.0	-48.20	305.33	-0.08	-48.28
CN1C=C([C@@H]2OCC[C@H]2C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004725279	0	32	-1.0	-48.46	283.60	-0.92	-49.38
CC1=C([C@@H]2OCC[C@H]2C(=O)[N-]S(C)(=O)=O)C=NN1C	REAL250004725280	0	35	-1.0	-47.46	300.40	-0.53	-47.99
CN1N=CC=C1[C@@H]1OCCC[C@H]1C(=O)[N-]S(C)(=O)=O	REAL250004725281	0	35	-1.0	-48.14	289.91	-0.18	-48.32
CSC1=CC=CC=C1CC(=O)[N-]S(C)(=O)=O	REAL250004725282	0	28	-1.0	-50.99	264.35	2.06	-48.93
CN1N=C(C(=O)[N-]S(C)(=O)=O)C=C1C1=CC=C(F)C=C1	REAL250004725283	0	31	-1.0	-55.80	287.74	1.51	-54.29
CS(=O)(=O)[N-]C(=O)C1CC12C(=O)NC1=CC=CC=C12	REAL250004725284	0	30	-1.0	-60.61	272.43	1.42	-59.19
COC1=CC=C(N2C=C(C(=O)[N-]S(C)(=O)=O)N=N2)C=C1	REAL250004725285	0	31	-1.0	-51.29	289.57	-0.56	-51.85
CC(C)C1=CC(C(=O)[N-]S(C)(=O)=O)=C(C(C)C)O1	REAL250004725286	0	36	-1.0	-51.55	310.88	2.87	-48.68
CS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1=CC=CC=C1	REAL250004725287	0	29	-1.0	-51.10	270.37	0.04	-51.06
COC(=O)C1=CC2=C(C=C(C(=O)[N-]S(C)(=O)=O)O2)N1	REAL250004725288	0	28	-1.0	-48.71	275.04	-0.87	-49.58
COC(=O)C1=CC2=C(C=C(C(=O)[N-]S(C)(=O)=O)O2)[N-]1	REAL250004725288	1	27	-2.0	-102.39	271.61	-1.29	-103.68
CS(=O)(=O)[N-]C(=O)C1=CN=C(C2=CC=CC=N2)N=C1	REAL250004725289	0	28	-1.0	-50.74	269.71	-0.02	-50.76
COC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C(C)=C1	REAL250004725290	0	31	-1.0	-48.41	273.14	0.94	-47.47
CN1N=C(C(=O)[N-]S(C)(=O)=O)C=C1C(F)F	REAL250004725291	0	24	-1.0	-54.82	237.55	-1.13	-55.95
CS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC([N+](=O)[O-])=C1	REAL250004725292	0	30	-1.0	-43.68	275.04	3.02	-40.66
CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C(F)F)=C1	REAL250004725293	0	24	-1.0	-48.99	243.66	1.52	-47.47
CC(C)CC1=NC=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004725294	0	29	-1.0	-48.80	273.70	0.58	-48.22
CC(C)(C)OC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(C)(=O)=O	REAL250004725295	0	36	-1.0	-54.67	296.80	2.00	-52.67
CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC(=O)C2=C1	REAL250004725296	0	29	-1.0	-55.50	264.73	0.34	-55.16
CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C(F)=C1	REAL250004725297	0	24	-1.0	-52.20	243.87	1.52	-50.68
CS(=O)(=O)[N-]C(=O)C1=CSC(C2CCCCC2)=C1	REAL250004725298	0	34	-1.0	-51.11	300.44	3.50	-47.61
CC(C)(C)CC1=NC=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004725299	0	32	-1.0	-49.07	289.03	0.92	-48.15
COC(=O)C1=CC=C(C)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725300	0	30	-1.0	-51.69	275.26	1.83	-49.86
COC12CCC(C(=O)[N-]S(C)(=O)=O)(CC1)CC2	REAL250004725301	0	35	-1.0	-47.33	275.12	0.22	-47.11
CC(=O)N1CSC[C@H]1C(=O)[N-]S(C)(=O)=O	REAL250004725302	0	26	-1.0	-55.95	245.41	-0.38	-56.33
CS(=O)(=O)[N-]C(=O)C1=CC=C2SC=NC2=C1	REAL250004725303	0	23	-1.0	-53.55	235.52	-0.06	-53.61
CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1Cl	REAL250004725304	0	25	-1.0	-51.80	251.06	2.08	-49.72
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Br)O1	REAL250004725305	0	22	-1.0	-47.77	241.13	0.56	-47.21
CSC1=CC=C(CCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725306	0	31	-1.0	-46.44	288.49	2.97	-43.47
CC1=NC=C([N+](=O)[O-])N1CC(=O)[N-]S(C)(=O)=O	REAL250004725307	0	26	-1.0	-49.52	254.35	1.44	-48.08
CP(C)(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725308	0	30	-1.0	-56.46	284.49	0.14	-56.32
CS(=O)(=O)[N-]C(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL250004725309	0	26	-1.0	-53.52	261.22	-3.82	-57.34
COC1=CC(C#N)=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004725310	0	26	-1.0	-50.51	252.60	1.35	-49.16
CS(=O)(=O)[N-]C(=O)C1=NN2CCCCC(=O)C2=C1	REAL250004725311	0	30	-1.0	-58.19	271.24	-0.33	-58.52
CS(=O)(=O)[N-]C(=O)C1=CC(N2C=CC=C2)=CC=C1Cl	REAL250004725312	0	29	-1.0	-49.53	277.86	3.81	-45.72
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCCC2	REAL250004725313	0	34	-1.0	-53.95	275.78	3.26	-50.69
CC(=O)NC(C)(C(=O)[N-]S(C)(=O)=O)C(C)C	REAL250004725314	0	33	-1.0	-45.27	269.50	-1.19	-46.46
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004725315	0	31	-1.0	-53.08	265.49	3.00	-50.08
CS(=O)(=O)[N-]C(=O)CC1=NN(CC(F)(F)F)C=C1	REAL250004725316	0	27	-1.0	-57.45	268.32	0.28	-57.17
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N1C=CC=C1	REAL250004725317	0	29	-1.0	-53.68	264.07	3.60	-50.08
CS(=O)(=O)[N-]C(=O)C1=CC=NC=C1N1CCOCC1	REAL250004725318	0	33	-1.0	-48.92	285.20	-1.24	-50.16
CCOC1=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C2C=C1	REAL250004725319	0	34	-1.0	-66.39	302.14	2.80	-63.59
CC(C)(C(=O)[N-]S(C)(=O)=O)C(F)C1=CC=CC=C1	REAL250004725320	0	33	-1.0	-50.72	282.77	2.77	-47.95
COC[C@H](NC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004725321	0	38	-1.0	-47.23	324.89	-2.72	-49.95
CC1(C2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2)CC1	REAL250004725322	0	31	-1.0	-51.03	270.94	3.05	-47.98
CC(C)CC1=CC=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004725323	0	30	-1.0	-50.36	277.64	2.32	-48.04
CS(=O)(=O)[N-]C(=O)CCC1=CC=C2OCCCC2=C1	REAL250004725324	0	35	-1.0	-47.72	301.98	2.58	-45.14
CC1=NN(C2=CC=CC=C2)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725325	0	31	-1.0	-51.43	282.20	2.85	-48.58
CN1N=C(C2=CC=C(F)C=C2)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725326	0	31	-1.0	-46.34	289.43	2.35	-43.99
CS(=O)(=O)[N-]C(=O)CC1=C(Br)SC=C1	REAL250004725327	0	21	-1.0	-45.83	236.81	0.76	-45.07
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004725328	0	29	-1.0	-50.39	264.96	1.53	-48.86
CS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004725329	0	24	-1.0	-47.14	231.25	-1.27	-48.41
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC(=O)C2)C=C1	REAL250004725330	0	30	-1.0	-53.39	272.95	2.25	-51.14
COC1=C(Cl)C=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004725331	0	25	-1.0	-51.28	249.71	1.54	-49.74
CC(C)C1=CC(C(=O)[N-]S(C)(=O)=O)=C(C(C)C)N1	REAL250004725332	0	37	-1.0	-55.74	312.50	2.04	-53.70
CS(=O)(=O)[N-]C(=O)C1=CC(C#N)=C2CCCCN12	REAL250004725333	0	30	-1.0	-49.85	272.00	2.36	-47.49
CN1N=CC(Cl)=C1CC(=O)[N-]S(C)(=O)=O	REAL250004725334	0	24	-1.0	-46.62	243.65	-0.85	-47.47
CS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)C1CC1	REAL250004725335	0	34	-1.0	-47.47	288.21	4.39	-43.08
CS(=O)(=O)[N-]C(=O)CN1N=CC=C1C1=CC=CC=C1	REAL250004725336	0	31	-1.0	-55.27	279.62	1.61	-53.66
CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](N2C=CC=C2)CC1	REAL250004725337	0	35	-1.0	-52.55	283.11	2.90	-49.65
CS(=O)(=O)[N-]C(=O)C1=CSC(C2=CC=CN=C2)=N1	REAL250004725338	0	26	-1.0	-55.45	265.27	-0.59	-56.04
CS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2F)OC=N1	REAL250004725339	0	27	-1.0	-54.59	264.16	-1.23	-55.82
CC1=CN=C2C(=C1)C=NN2CC(=O)[N-]S(C)(=O)=O	REAL250004725340	0	29	-1.0	-58.76	271.89	0.58	-58.18
CS(=O)(=O)[N-]C(=O)C1=CN(CC2CCCCO2)N=C1	REAL250004725341	0	35	-1.0	-52.19	304.03	0.39	-51.80
CS(=O)(=O)[N-]C(=O)C1=CSC2=C1CCCCCC2	REAL250004725342	0	34	-1.0	-52.67	280.18	2.90	-49.77
CC1=CC=CN2N=C(C(=O)[N-]S(C)(=O)=O)C=C12	REAL250004725343	0	27	-1.0	-59.75	255.05	0.75	-59.00
CS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC(=O)C2=C1	REAL250004725344	0	29	-1.0	-63.99	264.07	-0.98	-64.97
CN1N=CC2=NC=C(C(=O)[N-]S(C)(=O)=O)C=C21	REAL250004725345	0	26	-1.0	-46.66	248.65	-1.40	-48.06
CC1(C)CCC2=C(C1)SC=C2C(=O)[N-]S(C)(=O)=O	REAL250004725346	0	34	-1.0	-52.38	290.96	2.94	-49.44
CC1=CC2=CC=NC=C2C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725347	0	29	-1.0	-55.09	262.30	1.61	-53.48
CC(C)(C)OCCOCCC(=O)[N-]S(C)(=O)=O	REAL250004725348	0	37	-1.0	-47.09	312.18	-0.43	-47.52
COC(=O)C1=CC(CCC(=O)[N-]S(C)(=O)=O)=CN1	REAL250004725349	0	31	-1.0	-51.25	289.94	0.36	-50.89
CS(=O)(=O)[N-]C(=O)C1=CC=C2CCC(=O)NC2=C1	REAL250004725350	0	29	-1.0	-54.51	264.33	-0.26	-54.77
CC1=NN(C2=CC=C(F)C=C2)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725351	0	31	-1.0	-48.81	289.37	2.29	-46.52
CC1=CC=CN2C(CC(=O)[N-]S(C)(=O)=O)=CN=C12	REAL250004725352	0	30	-1.0	-54.23	274.84	2.12	-52.11
CC1(OCC(=O)[N-]S(C)(=O)=O)CCOCC1	REAL250004725353	0	32	-1.0	-50.75	266.64	-0.93	-51.68
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CS2)CC2(CCC2)C1	REAL250004725354	0	35	-1.0	-49.12	304.49	4.07	-45.05
CS(=O)(=O)[N-]C(=O)CC1=CC=C(S(C)(=O)=O)C=C1	REAL250004725355	0	30	-1.0	-56.26	287.56	-1.33	-57.59
CC1=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=CC=C2)=CO1	REAL250004725356	0	31	-1.0	-56.55	290.64	2.90	-53.65
CC(=O)N[C@@H](C(=O)[N-]S(C)(=O)=O)C(C)(C)C	REAL250004725357	0	33	-1.0	-44.42	271.50	-0.83	-45.25
CC1=C(C(=O)[N-]S(C)(=O)=O)C(C2CCCCC2)=NO1	REAL250004725358	0	36	-1.0	-48.57	309.30	2.54	-46.03
CC1=C(C(=O)[N-]S(C)(=O)=O)C(C2CCCC2)=NO1	REAL250004725359	0	33	-1.0	-48.22	291.25	1.92	-46.30
CN1C=C(C2(C(=O)[N-]S(C)(=O)=O)CCCO2)C=N1	REAL250004725360	0	32	-1.0	-52.29	281.09	-1.05	-53.34
CS(=O)(=O)[N-]C(=O)CC1=CC=C2OC(=O)NC2=C1	REAL250004725361	0	27	-1.0	-46.04	258.67	-1.35	-47.39
C=CCCCC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725362	0	34	-1.0	-51.68	303.19	4.12	-47.56
CS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)CC1	REAL250004725363	0	31	-1.0	-45.60	272.41	2.16	-43.44
CS(=O)(=O)[N-]C(=O)CN1CCCC2(CC2)S1(=O)=O	REAL250004725364	0	33	-1.0	-51.45	293.49	-1.78	-53.23
CN1N=C(C(=O)[N-]S(C)(=O)=O)C(Cl)=C1Cl	REAL250004725365	0	21	-1.0	-50.62	239.41	-0.93	-51.55
CC1=CC(C)=C2C=C(C(=O)[N-]S(C)(=O)=O)SC2=N1	REAL250004725366	0	29	-1.0	-52.42	278.71	1.20	-51.22
CCC1=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C2N=C1	REAL250004725367	0	32	-1.0	-53.31	285.01	2.08	-51.23
CS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCCO1	REAL250004725368	0	33	-1.0	-48.41	275.88	-0.88	-49.29
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1F	REAL250004725369	0	25	-1.0	-49.38	248.72	1.77	-47.61
CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(OC(F)F)=C1	REAL250004725370	0	25	-1.0	-47.23	250.14	0.21	-47.02
CS(=O)(=O)[N-]C(=O)C1C2CC1(C1=CC=CN=C1)CC2	REAL250004725371	0	34	-1.0	-55.42	282.17	1.93	-53.49
CC(C)(C)C1=CN=C(Cl)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725372	0	32	-1.0	-49.10	288.65	1.46	-47.64
CC1(C)OC(=O)C2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004725373	0	31	-1.0	-57.25	284.76	2.26	-54.99
CS(=O)(=O)[N-]C(=O)C1=CC(NC(N)=O)=CC=C1Cl	REAL250004725374	0	27	-1.0	-61.86	266.33	-2.90	-64.76
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCCCO1	REAL250004725375	0	35	-1.0	-49.95	289.15	2.00	-47.95
CN1N=C(C2CCOCC2)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725376	0	35	-1.0	-48.76	298.00	0.07	-48.69
CC1=CN(C2=CC=CC=C2F)N=C1C(=O)[N-]S(C)(=O)=O	REAL250004725377	0	31	-1.0	-63.88	287.04	2.39	-61.49
CS(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004725378	0	24	-1.0	-62.87	238.68	-2.90	-65.77
COC(=O)C1=CN=CC(C(=O)[N-]S(C)(=O)=O)=C1C	REAL250004725379	0	29	-1.0	-47.44	264.89	-0.08	-47.52
CC1=CC(C(=O)[N-]S(C)(=O)=O)=NN1C1=CC=CC=C1F	REAL250004725380	0	31	-1.0	-64.15	291.04	2.20	-61.95
CC(=O)NC1CCC(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004725381	0	34	-1.0	-54.23	288.68	-0.96	-55.19
CN(C)C(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004725382	0	30	-1.0	-46.87	273.80	-0.36	-47.23
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1OC(F)F	REAL250004725383	0	28	-1.0	-57.62	263.78	0.87	-56.75
CN1C=C(Br)C(CC(=O)[N-]S(C)(=O)=O)=N1	REAL250004725384	0	24	-1.0	-52.82	250.61	-0.60	-53.42
CCC1=C(C(=O)[N-]S(C)(=O)=O)SC2=CC=CC=C21	REAL250004725385	0	30	-1.0	-51.91	278.35	3.22	-48.69
CN1N=CC2=CC(CC(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004725386	0	30	-1.0	-49.59	276.24	1.12	-48.47
CC1=CC=CC2=CC(C(=O)[N-]S(C)(=O)=O)=CN=C12	REAL250004725387	0	29	-1.0	-50.39	265.90	1.77	-48.62
COC1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C(C)=C1	REAL250004725388	0	32	-1.0	-50.40	283.73	1.49	-48.91
COC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C(C)=C1	REAL250004725389	0	30	-1.0	-47.13	275.24	1.84	-45.29
COC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C(Cl)=C1	REAL250004725390	0	27	-1.0	-48.25	271.74	1.69	-46.56
CC(=O)N[C@H]1CC[C@@H](C(=O)[N-]S(C)(=O)=O)CC1	REAL250004725391	0	34	-1.0	-48.11	284.55	-0.56	-48.67
CS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004725392	0	35	-1.0	-47.86	291.32	3.15	-44.71
CS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NC2=CC=NN21	REAL250004725393	0	30	-1.0	-50.96	277.96	1.95	-49.01
CS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C2=CC=CC=C2)N=C1	REAL250004725394	0	28	-1.0	-50.29	277.74	1.91	-48.38
CS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=C1	REAL250004725395	0	23	-1.0	-50.45	234.26	0.02	-50.43
CN1CC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C2NC1=O	REAL250004725396	0	31	-1.0	-49.97	278.82	-0.26	-50.23
CC(F)(F)C1(C(=O)[N-]S(C)(=O)=O)CCOCC1	REAL250004725397	0	31	-1.0	-43.93	255.99	-0.06	-43.99
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC([N+](=O)[O-])=C1N	REAL250004725398	0	29	-1.0	-45.84	273.25	-1.28	-47.12
CS(=O)(=O)[N-]C(=O)[C@]12CC(=O)N[C@H]1CCCC2	REAL250004725399	0	32	-1.0	-50.51	266.01	-1.91	-52.42
CS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CCCO1	REAL250004725400	0	36	-1.0	-53.67	291.22	0.30	-53.37
CN1C=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=CC(F)=C2)=N1	REAL250004725401	0	31	-1.0	-57.40	289.00	1.82	-55.58
CS(=O)(=O)[N-]C(=O)C1=CC2=C(C=C1Cl)NC(=O)C2	REAL250004725402	0	26	-1.0	-48.47	258.98	-0.52	-48.99
CS(=O)(=O)[N-]C(=O)C1=C(S(C)(=O)=O)SC=C1	REAL250004725403	0	24	-1.0	-55.12	249.91	-2.22	-57.34
CC1=C(C(=O)[N-]S(C)(=O)=O)C(C2=CSC=C2)=NO1	REAL250004725404	0	27	-1.0	-49.95	273.06	1.17	-48.78
CS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C2=CC=CN=C12	REAL250004725405	0	29	-1.0	-52.44	281.33	2.09	-50.35
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004725406	0	30	-1.0	-48.33	265.31	1.30	-47.03
CC1=CN2C=C(C(=O)[N-]S(C)(=O)=O)SC2=N1	REAL250004725407	0	24	-1.0	-45.72	245.33	0.94	-44.78
CCC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC(Cl)=C1	REAL250004725408	0	30	-1.0	-44.44	276.80	3.48	-40.96
CC1=CC=C2SC(C(=O)[N-]S(C)(=O)=O)CC2=C1	REAL250004725409	0	29	-1.0	-49.57	271.21	2.66	-46.91
CS(=O)(=O)[N-]C(=O)CC1=CC=C(C2CCC2)C=C1	REAL250004725410	0	34	-1.0	-47.73	292.64	3.73	-44.00
CS(=O)(=O)[N-]C(=O)C=C1C2CC3CC(C2)CC1C3	REAL250004725411	0	36	-1.0	-51.63	278.70	2.95	-48.68
CS(=O)(=O)[N-]C(=O)C1=CC=NC(C2=CC=CC=C2)=N1	REAL250004725412	0	29	-1.0	-51.83	274.84	1.74	-50.09
CC1=CC(C2CC2)=NC=C1C(=O)[N-]S(C)(=O)=O	REAL250004725413	0	30	-1.0	-47.88	265.47	1.45	-46.43
CS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)NC2=C1	REAL250004725414	0	28	-1.0	-54.79	258.81	-2.37	-57.16
CS(=O)(=O)[N-]C(=O)C1C2CC1(C1=CC=CC=N1)CC2	REAL250004725415	0	34	-1.0	-58.18	290.72	2.28	-55.90
CC(C)(C)OC(=O)NC(C(=O)[N-]S(C)(=O)=O)C1CC1	REAL250004725416	0	38	-1.0	-44.74	319.62	0.07	-44.67
CC1=CC=C(C(C)CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725417	0	33	-1.0	-46.53	283.13	3.03	-43.50
COC1=CC=C2C=C(C(=O)[N-]S(C)(=O)=O)N(C)C2=C1	REAL250004725418	0	32	-1.0	-50.68	284.45	1.84	-48.84
CN1N=C(C(=O)[N-]S(C)(=O)=O)C=C1C(F)(F)F	REAL250004725419	0	24	-1.0	-49.77	244.09	-1.02	-50.79
CS(=O)(=O)[N-]C(=O)C1=CN(C2CC2(F)F)N=C1	REAL250004725420	0	25	-1.0	-51.48	248.91	-0.13	-51.61
CC1=CC=C(C)C(C(C(=O)[N-]S(C)(=O)=O)C(C)C)=C1	REAL250004725421	0	39	-1.0	-49.37	316.99	4.70	-44.67
CN1N=NC2=CC=CC(C(=O)[N-]S(C)(=O)=O)=C21	REAL250004725422	0	26	-1.0	-47.35	242.39	-1.36	-48.71
CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCOC2)S1	REAL250004725423	0	28	-1.0	-48.01	268.49	-1.55	-49.56
CS(=O)(=O)[N-]C(=O)COCCC1=CC=C(Cl)S1	REAL250004725424	0	28	-1.0	-48.03	290.12	1.91	-46.12
CS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)NCC2	REAL250004725425	0	26	-1.0	-70.37	243.79	-1.65	-72.02
CS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=C(F)C=C2)=CS1	REAL250004725426	0	28	-1.0	-50.65	277.97	3.02	-47.63
CS(=O)(=O)[N-]C(=O)COCCC1=CC=CS1	REAL250004725427	0	28	-1.0	-49.47	273.08	1.30	-48.17
COC(C(=O)[N-]S(C)(=O)=O)C1CCCOC1	REAL250004725428	0	32	-1.0	-49.60	268.81	-0.39	-49.99
CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@]1(C1=CC=CC=C1)CC2	REAL250004725429	0	35	-1.0	-49.27	292.95	3.87	-45.40
CN1C=CC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004725430	0	28	-1.0	-57.29	258.14	2.33	-54.96
CS(=O)(=O)[N-]C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004725431	0	24	-1.0	-54.48	236.37	0.95	-53.53
CCN1N=CC(Br)=C1C(=O)[N-]S(C)(=O)=O	REAL250004725432	0	24	-1.0	-45.13	244.38	0.16	-44.97
CCN1C=C(Br)C(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004725433	0	24	-1.0	-55.50	248.89	-0.32	-55.82
CC(=O)N[C@H]1CC[C@H](C(=O)[N-]S(C)(=O)=O)CC1	REAL250004725434	0	34	-1.0	-54.27	288.99	-0.96	-55.23
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725435	0	31	-1.0	-49.73	276.20	3.19	-46.54
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCCC(=O)N2)C=C1	REAL250004725436	0	35	-1.0	-54.70	305.52	0.95	-53.75
CS(=O)(=O)[N-]C(=O)CC1=CN(CC2=CC=CC=C2)N=C1	REAL250004725437	0	34	-1.0	-50.66	311.12	2.80	-47.86
CC1=C(C)C2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C2N=N1	REAL250004725438	0	31	-1.0	-48.30	276.00	0.90	-47.40
CC1OC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2C1C	REAL250004725439	0	32	-1.0	-50.82	277.90	1.67	-49.15
COC1=CC=C2C(CC(=O)[N-]S(C)(=O)=O)=CNC2=C1	REAL250004725440	0	32	-1.0	-51.64	288.21	0.49	-51.15
CN1C=CC2=CC=NC(C(=O)[N-]S(C)(=O)=O)=C21	REAL250004725441	0	27	-1.0	-56.84	250.84	0.02	-56.82
CC1=CC=CC=C1C(C(=O)[N-]S(C)(=O)=O)C1CCCC1	REAL250004725442	0	40	-1.0	-49.72	323.13	5.15	-44.57
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(F)F)O1	REAL250004725443	0	25	-1.0	-47.68	254.50	0.95	-46.73
CS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)N=C1	REAL250004725444	0	26	-1.0	-44.95	259.99	0.59	-44.36
CC(C)(C)C1=CN=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725445	0	32	-1.0	-49.04	275.98	1.06	-47.98
CC1=C(OC(F)(F)F)C=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004725446	0	28	-1.0	-45.92	265.01	1.06	-44.86
CC1=CC(Br)=CN=C1C(=O)[N-]S(C)(=O)=O	REAL250004725447	0	23	-1.0	-47.29	237.70	-0.11	-47.40
CC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004725448	0	30	-1.0	-44.58	282.53	2.66	-41.92
CS(=O)(=O)[N-]C(=O)C1CCCC12CCOCC2	REAL250004725449	0	35	-1.0	-50.41	273.06	0.30	-50.11
COC1=NC=C(C(=O)[N-]S(C)(=O)=O)C=C1C(F)(F)F	REAL250004725450	0	27	-1.0	-43.60	269.22	-1.64	-45.24
CS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004725451	0	25	-1.0	-52.56	240.82	-0.94	-53.50
CS(=O)(=O)[N-]C(=O)C1=CN(CC2CC(=O)C2)N=N1	REAL250004725452	0	29	-1.0	-56.34	276.09	-1.23	-57.57
CS(=O)(=O)[N-]C(=O)C1=NN2C(=C1)N=CC=C2C(F)F	REAL250004725453	0	26	-1.0	-68.41	263.28	0.03	-68.38
CC1(C2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2)CC1(F)F	REAL250004725454	0	31	-1.0	-52.07	282.31	3.17	-48.90
CS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CN=C2C=C1	REAL250004725455	0	29	-1.0	-50.33	268.00	1.51	-48.82
CN1N=C(C2CCC2)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725456	0	31	-1.0	-48.18	270.78	1.25	-46.93
CS(=O)(=O)[N-]C(=O)C1=CC2=C(C=C(Cl)S2)S1	REAL250004725457	0	21	-1.0	-46.05	249.88	1.61	-44.44
CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)N=C1Cl	REAL250004725458	0	30	-1.0	-50.51	275.18	1.63	-48.88
COC(=O)C1CC2(CC(C(=O)[N-]S(C)(=O)=O)C2)C1	REAL250004725459	0	34	-1.0	-49.81	297.23	1.96	-47.85
CS(=O)(=O)[N-]C(=O)CCN1CC2=CC=CC=C2C1=O	REAL250004725460	0	32	-1.0	-55.22	291.73	1.33	-53.89
CS(=O)(=O)[N-]C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004725461	0	28	-1.0	-48.04	260.15	2.52	-45.52
CC1CCCN2C(CC(=O)[N-]S(C)(=O)=O)=CN=C12	REAL250004725462	0	34	-1.0	-53.09	290.75	1.70	-51.39
CC1=NC2=C(C(=O)[N-]S(C)(=O)=O)C=CN2C(C)=C1	REAL250004725463	0	30	-1.0	-70.83	275.18	2.38	-68.45
CC(C)C1=C(C(=O)[N-]S(C)(=O)=O)N=C(Cl)S1	REAL250004725464	0	26	-1.0	-49.59	265.09	0.00	-49.59
CS(=O)(=O)[N-]C(=O)CCC1=CC=C2OCC(=O)NC2=C1	REAL250004725465	0	33	-1.0	-48.04	299.03	-0.83	-48.87
CS(=O)(=O)[N-]C(=O)CSCCC(F)(F)F	REAL250004725466	0	24	-1.0	-45.70	251.03	0.67	-45.03
CC(CCNC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004725467	0	40	-1.0	-47.46	332.04	-0.78	-48.24
C[C@H](C(=O)[N-]S(C)(=O)=O)N(C)C(=O)OC(C)(C)C	REAL250004725468	0	37	-1.0	-48.88	306.19	0.43	-48.45
CN(C(=O)OC(C)(C)C)C1(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004725469	0	38	-1.0	-53.60	322.95	1.14	-52.46
CC(C)(OCC(F)(F)F)C(=O)[N-]S(C)(=O)=O	REAL250004725470	0	27	-1.0	-51.39	254.74	-0.03	-51.42
CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(F)(F)F	REAL250004725471	0	27	-1.0	-46.67	247.63	0.95	-45.72
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(Cl)C=C2OC1	REAL250004725472	0	27	-1.0	-47.20	266.97	1.58	-45.62
CCOC1=CC=C(CC(=O)[N-]S(C)(=O)=O)N=C1	REAL250004725473	0	30	-1.0	-52.66	271.75	-0.28	-52.94
CC1=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C2N=C1	REAL250004725474	0	29	-1.0	-53.30	265.43	1.15	-52.15
CC1=C(C(=O)[N-]S(C)(=O)=O)C2=NC=CC=C2C=C1	REAL250004725475	0	29	-1.0	-65.77	266.33	1.34	-64.43
CS(=O)(=O)[N-]C(=O)C1CCCC1S(C)(=O)=O	REAL250004725476	0	30	-1.0	-64.70	260.62	-1.16	-65.86
CCC1=NN(C)C(CC)=C1C(=O)[N-]S(C)(=O)=O	REAL250004725477	0	33	-1.0	-54.08	293.53	0.69	-53.39
CS(=O)(=O)[N-]C(=O)[C@@H]1CSC(C2=CC=CC=C2)=N1	REAL250004725478	0	29	-1.0	-52.75	278.50	0.40	-52.35
CC(=O)NC1=CN=C(C)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725479	0	30	-1.0	-57.56	272.00	-1.74	-59.30
COC1=CC=CC=C1C1=C(C(=O)[N-]S(C)(=O)=O)C=NO1	REAL250004725480	0	31	-1.0	-50.61	287.97	0.96	-49.65
CC1=C(C(=O)[N-]S(C)(=O)=O)C(CC2=CC=CC=C2)=NO1	REAL250004725481	0	33	-1.0	-49.59	307.02	3.08	-46.51
CN1N=CC2=C(C(=O)[N-]S(C)(=O)=O)N=CN=C21	REAL250004725482	0	25	-1.0	-46.85	242.26	-0.71	-47.56
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2(F)COC2)C=C1	REAL250004725483	0	29	-1.0	-50.63	266.83	0.41	-50.22
CC1=C(Cl)C2=NC=CC(C(=O)[N-]S(C)(=O)=O)=C2C=C1	REAL250004725484	0	29	-1.0	-47.71	275.20	2.04	-45.67
CS(=O)(=O)[N-]C(=O)C1CCOC2(CCOCC2)C1	REAL250004725485	0	36	-1.0	-48.43	285.83	-0.96	-49.39
CS(=O)(=O)[N-]C(=O)C1=CC2=C(SC=C2)S1	REAL250004725486	0	21	-1.0	-49.67	233.09	0.97	-48.70
CS(=O)(=O)[N-]C(=O)COCC1=CC=C(C#N)C=C1	REAL250004725487	0	29	-1.0	-50.52	282.21	1.82	-48.70
COC1=NN2C(=NN=C2CCC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725488	0	32	-1.0	-53.08	297.75	-1.29	-54.37
CC1=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C2N1C	REAL250004725489	0	31	-1.0	-60.54	279.65	2.59	-57.95
CC1=C(C(=O)[N-]S(C)(=O)=O)C=C(Br)S1	REAL250004725490	0	21	-1.0	-45.74	234.27	0.88	-44.86
COC1=CC(C)=C2C=C(C(=O)[N-]S(C)(=O)=O)OC2=C1	REAL250004725491	0	31	-1.0	-51.05	284.33	0.78	-50.27
CCC(CC(=O)[N-]S(C)(=O)=O)CC1=CC=CC=C1	REAL250004725492	0	36	-1.0	-48.11	301.11	3.73	-44.38
CS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N2N=CC=C2N=C1	REAL250004725493	0	26	-1.0	-48.40	251.90	0.25	-48.15
CS(=O)(=O)[N-]C(=O)C1=COC2=C1NC(=O)CCC2	REAL250004725494	0	29	-1.0	-53.87	263.84	-1.89	-55.76
CC1(C(=O)[N-]S(C)(=O)=O)CC2=CC=CC=C2C1	REAL250004725495	0	31	-1.0	-50.21	268.55	2.74	-47.47
CC(C(=O)[N-]S(C)(=O)=O)C1=CC=C(F)C(Cl)=C1	REAL250004725496	0	27	-1.0	-42.70	266.39	2.23	-40.47
CC1=CC=CC2=C(C(=O)[N-]S(C)(=O)=O)N=CC=C12	REAL250004725497	0	29	-1.0	-56.10	259.13	1.38	-54.72
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(F)C=C2NC1=O	REAL250004725498	0	27	-1.0	-55.60	260.62	0.02	-55.58
CS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=C(F)C=C21	REAL250004725499	0	26	-1.0	-56.95	247.57	1.07	-55.88
CS(=O)(=O)[N-]C(=O)C1=C2NC=C(C#N)C2=CC=C1	REAL250004725500	0	26	-1.0	-46.95	254.78	1.21	-45.74
CC(C)OC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1Cl	REAL250004725501	0	31	-1.0	-53.88	285.58	1.92	-51.96
CS(=O)(=O)[N-]C(=O)CC1=CN=CC(Br)=C1	REAL250004725502	0	23	-1.0	-44.82	243.05	-0.04	-44.86
CC(C)(C)OC(=O)N1CC=C(C(=O)[N-]S(C)(=O)=O)C1	REAL250004725503	0	36	-1.0	-48.95	310.78	0.44	-48.51
C=CCC(NC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004725504	0	38	-1.0	-43.72	320.38	-0.70	-44.42
CS(=O)(=O)[N-]C(=O)C=CC1=CC2=CC=CN=C2C=C1	REAL250004725505	0	30	-1.0	-51.53	277.95	2.02	-49.51
CS(=O)(=O)[N-]C(=O)CCN1CSCCSC1	REAL250004725506	0	31	-1.0	-47.03	280.83	-0.77	-47.80
CS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=C1F	REAL250004725507	0	24	-1.0	-58.93	239.90	0.74	-58.19
CS(=O)(=O)[N-]C(=O)C1=CC=C2N=CC(=O)NC2=C1	REAL250004725508	0	26	-1.0	-47.66	251.02	-2.24	-49.90
CS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCOCC2	REAL250004725509	0	30	-1.0	-44.66	265.34	-0.25	-44.91
CS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CC=CN=C1	REAL250004725510	0	31	-1.0	-47.70	275.15	-0.48	-48.18
COC1=C(C(=O)[N-]S(C)(=O)=O)C2=NC=CC=C2C=C1	REAL250004725511	0	30	-1.0	-72.81	275.98	0.18	-72.63
CS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC2(CCC2)C1	REAL250004725512	0	31	-1.0	-45.17	272.93	2.32	-42.85
COCC1(CC(=O)[N-]S(C)(=O)=O)CCOCC1	REAL250004725513	0	35	-1.0	-45.04	278.20	-1.62	-46.66
CS(=O)(=O)[N-]C(=O)C1=CC=C(OC2=CC=CC=N2)C=C1	REAL250004725514	0	31	-1.0	-52.88	291.08	0.95	-51.93
CCC(C)C(=O)N1CSC[C@H]1C(=O)[N-]S(C)(=O)=O	REAL250004725515	0	35	-1.0	-56.54	299.08	1.46	-55.08
CS(=O)(=O)[N-]C(=O)C1=CC2=C(C=C1Cl)OCO2	REAL250004725516	0	24	-1.0	-46.89	243.03	-0.31	-47.20
CC1=CC(C2CCC2)=NC=C1C(=O)[N-]S(C)(=O)=O	REAL250004725517	0	33	-1.0	-47.72	281.57	1.93	-45.79
COC1=CC=CC2=C1CC(C(=O)[N-]S(C)(=O)=O)CO2	REAL250004725518	0	33	-1.0	-50.52	286.11	0.34	-50.18
CC(C)[C@@H]1C[C@H](CC(=O)[N-]S(C)(=O)=O)C2=CC=CC=C21	REAL250004725519	0	40	-1.0	-48.03	322.33	4.51	-43.52
CS(=O)(=O)[N-]C(=O)C1=NN2CCNC(=O)C2=C1	REAL250004725520	0	26	-1.0	-60.84	247.51	-4.19	-65.03
CC1=CC2=NC=CN=C2C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725521	0	28	-1.0	-51.23	256.38	-0.37	-51.60
CC(=O)NC(CC(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004725522	0	33	-1.0	-57.58	278.29	-0.24	-57.82
CS(=O)(=O)[N-]C(=O)C1CCC2C(CC1)C2(F)F	REAL250004725523	0	31	-1.0	-50.60	257.08	1.92	-48.68
CCOC(=O)C1(C(=O)[N-]S(C)(=O)=O)CC=CC1	REAL250004725524	0	31	-1.0	-48.14	276.18	1.52	-46.62
COCCOCCN1C=CC(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004725525	0	35	-1.0	-57.14	318.81	-1.64	-58.78
COCCOCCN1N=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004725526	0	35	-1.0	-48.77	314.39	-1.15	-49.92
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004725527	0	26	-1.0	-46.32	245.20	-2.04	-48.36
CS(=O)(=O)[N-]C(=O)C1=NN(CCC(F)(F)F)C=C1	REAL250004725528	0	27	-1.0	-55.09	269.29	0.22	-54.87
CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)C(F)(F)F)C=C1	REAL250004725529	0	27	-1.0	-50.71	268.65	2.34	-48.37
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CSC=C2)N=C1	REAL250004725530	0	27	-1.0	-49.57	266.96	1.35	-48.22
CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H](C2CC2)O1	REAL250004725531	0	35	-1.0	-52.82	291.67	2.47	-50.35
CC(C(=O)[N-]S(C)(=O)=O)C(C)C1=CC=CC=C1Cl	REAL250004725532	0	33	-1.0	-47.39	290.44	3.15	-44.24
CS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CCC2)C=C1	REAL250004725533	0	34	-1.0	-51.40	295.57	4.08	-47.32
CC1=C(Br)C(C(=O)[N-]S(C)(=O)=O)=NN1C	REAL250004725534	0	24	-1.0	-56.56	246.23	-0.73	-57.29
CC(=O)NCC1(CC(=O)[N-]S(C)(=O)=O)CCCCC1	REAL250004725535	0	40	-1.0	-55.46	310.62	0.14	-55.32
CC1(C)CC(C(=O)[N-]S(C)(=O)=O)CC(C)(C)O1	REAL250004725536	0	37	-1.0	-47.37	294.93	0.96	-46.41
CS(=O)(=O)[N-]C(=O)C1=CC=NC(Br)=C1F	REAL250004725537	0	20	-1.0	-48.89	225.07	-0.67	-49.56
CS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=C(C2CC2)O1	REAL250004725538	0	27	-1.0	-52.19	264.64	-1.67	-53.86
CS(C)(=O)=NC1=NC(C(=O)[N-]S(C)(=O)=O)=CS1	REAL250004725539	0	27	-1.0	-76.23	273.45	-3.30	-79.53
CC(C)CC(=O)N1CCCCC1C(=O)[N-]S(C)(=O)=O	REAL250004725540	0	40	-1.0	-63.89	317.58	2.56	-61.33
CS(=O)(=O)[N-]C(=O)C12OC3C4COCC3C1C42	REAL250004725541	0	29	-1.0	-54.29	250.51	-1.82	-56.11
CS(=O)(=O)[N-]C(=O)C12CCC(CC(=O)C1)S2(=O)=O	REAL250004725542	0	30	-1.0	-58.65	267.61	-2.73	-61.38
CS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCOCC1	REAL250004725543	0	36	-1.0	-46.73	278.57	1.02	-45.71
CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C1=CC=CC=C1	REAL250004725544	0	38	-1.0	-45.90	299.75	4.12	-41.78
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(Cl)=C2F)CC1	REAL250004725545	0	28	-1.0	-55.10	277.13	2.94	-52.16
CC(CC1=CC=C(C(C)(C)C)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004725546	0	42	-1.0	-47.14	340.84	4.74	-42.40
CS(=O)(=O)[N-]C(=O)C1CNC(=O)CC12CCOC2	REAL250004725547	0	33	-1.0	-47.42	269.32	-3.71	-51.13
CC1=CC=C2OC=C(C(=O)[N-]S(C)(=O)=O)C2=C1	REAL250004725548	0	27	-1.0	-55.60	254.01	1.47	-54.13
CS(=O)(=O)[N-]C(=O)C1=CC=C2SCCCC2=C1	REAL250004725549	0	29	-1.0	-50.89	267.09	2.75	-48.14
CS(=O)(=O)[N-]C(=O)C1=CC=C2SCCCCC2=C1	REAL250004725550	0	32	-1.0	-49.89	284.10	3.36	-46.53
CC1=CC=C2C(C(=O)[N-]S(C)(=O)=O)=COC2=C1	REAL250004725551	0	27	-1.0	-54.40	253.99	1.47	-52.93
COC(=O)CCC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725552	0	33	-1.0	-53.51	302.84	2.81	-50.70
CC(C)=CCC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1F	REAL250004725553	0	34	-1.0	-47.26	303.34	3.97	-43.29
CS(=O)(=O)[N-]C(=O)C1=CC=NC(C2=CC=CN=C2)=N1	REAL250004725554	0	28	-1.0	-52.10	269.82	-0.07	-52.17
CS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2N=C1	REAL250004725555	0	29	-1.0	-50.47	268.06	1.50	-48.97
CC(C)(C)C1=NN(CC(=O)[N-]S(C)(=O)=O)N=N1	REAL250004725556	0	31	-1.0	-50.56	280.93	-1.21	-51.77
CS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)N1CC1CC1	REAL250004725557	0	32	-1.0	-51.45	290.13	4.24	-47.21
CS(=O)(=O)[N-]C(=O)C1=NN(C2CC2(F)F)C=C1	REAL250004725558	0	25	-1.0	-60.55	251.20	-0.06	-60.61
CS(=O)(=O)[N-]C(=O)C1C2CC1(C1=CC=C(F)C=C1)CC2	REAL250004725559	0	35	-1.0	-49.76	293.99	3.84	-45.92
CS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C2=CC=CC=C2)=C1	REAL250004725560	0	31	-1.0	-53.58	283.93	1.01	-52.57
CS(=O)(=O)[N-]C(=O)C1=COC2=CC(F)=CC(F)=C12	REAL250004725561	0	24	-1.0	-52.99	242.42	0.91	-52.08
CS(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004725562	0	26	-1.0	-53.61	253.52	-1.48	-55.09
CS(=O)(=O)[N-]C(=O)C1=CN2N=CC(C#N)=C2N=C1	REAL250004725563	0	24	-1.0	-42.68	248.09	-0.06	-42.74
CS(=O)(=O)[N-]C(=O)C1=NC=C(OCC2CC2)C=C1F	REAL250004725564	0	31	-1.0	-53.50	287.94	0.51	-52.99
CN1N=CC2=C1SC(C(=O)[N-]S(C)(=O)=O)=C2	REAL250004725565	0	24	-1.0	-49.98	245.28	-0.41	-50.39
COC1=CC=CC=C1N1C=NC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725566	0	32	-1.0	-59.08	295.46	2.19	-56.89
CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCOCC2)N=C1	REAL250004725567	0	33	-1.0	-45.09	290.12	-0.75	-45.84
CC1CCN(C2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2)CC1	REAL250004725568	0	39	-1.0	-50.86	318.06	2.43	-48.43
CN1C=CN=C1[C@@H]1OCC[C@H]1C(=O)[N-]S(C)(=O)=O	REAL250004725569	0	32	-1.0	-47.95	280.17	-0.54	-48.49
COC1=CC=C(C(C)C(=O)[N-]S(C)(=O)=O)C=C1F	REAL250004725570	0	31	-1.0	-46.33	279.51	1.02	-45.31
COC(C(=O)[N-]S(C)(=O)=O)C1CC(F)(F)C1	REAL250004725571	0	28	-1.0	-47.12	260.91	0.48	-46.64
CS(=O)(=O)[N-]C(=O)C1=COC(C2=CC=C(F)C=C2)=N1	REAL250004725572	0	27	-1.0	-49.92	269.34	-1.10	-51.02
CS(=O)(=O)[N-]C(=O)COCC1=NC(C2CC2)=NO1	REAL250004725573	0	30	-1.0	-54.00	284.32	-1.46	-55.46
CN1CCC2=CC(CC(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004725574	0	33	-1.0	-48.64	287.65	0.98	-47.66
CS(=O)(=O)[N-]C(=O)CN1C=NC(Br)=C1	REAL250004725575	0	21	-1.0	-46.02	229.43	0.71	-45.31
CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004725576	0	26	-1.0	-49.59	246.74	-1.95	-51.54
CS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1F	REAL250004725577	0	25	-1.0	-46.54	253.17	1.56	-44.98
CS(=O)(=O)[N-]C(=O)CC(C1=CC=CC=C1)C(F)F	REAL250004725578	0	30	-1.0	-45.53	271.46	2.44	-43.09
CS(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004725579	0	29	-1.0	-52.10	258.22	0.64	-51.46
CCOCC1=NC(C(=O)[N-]S(C)(=O)=O)=CS1	REAL250004725580	0	27	-1.0	-54.47	267.67	-1.90	-56.37
CC1=C(C(=O)[N-]S(C)(=O)=O)N=NN1C1CCOC1	REAL250004725581	0	31	-1.0	-53.94	275.97	-2.49	-56.43
CC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1F	REAL250004725582	0	26	-1.0	-50.06	250.26	1.06	-49.00
CS(=O)(=O)[N-]C(=O)CC1=CC=C(OCCCC#N)C=C1	REAL250004725583	0	35	-1.0	-53.22	320.59	2.69	-50.53
CS(=O)(=O)[N-]C(=O)C1(C2=CC(F)=CC=C2F)CCC1	REAL250004725584	0	31	-1.0	-50.81	281.07	2.86	-47.95
CS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C(Cl)=C1	REAL250004725585	0	25	-1.0	-52.57	251.47	-2.15	-54.72
CS(=O)(=O)[N-]C(=O)C=CC1=NC2=CC=CC=C2N=C1	REAL250004725586	0	29	-1.0	-52.04	275.60	0.37	-51.67
CN1C=C(C=CC(=O)[N-]S(C)(=O)=O)C(=O)N(C)C1=O	REAL250004725587	0	31	-1.0	-60.05	282.66	0.03	-60.02
CCN1C=C(Cl)C(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004725588	0	24	-1.0	-56.35	244.77	-0.42	-56.77
COC1=NSC(C=CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004725589	0	25	-1.0	-45.29	256.68	-2.31	-47.60
CC(C)CC1=NN=C2C(C(=O)[N-]S(C)(=O)=O)=CC=CN12	REAL250004725590	0	35	-1.0	-62.06	305.87	3.53	-58.53
CS(=O)(=O)[N-]C(=O)C1=CSC(CC(F)(F)F)=N1	REAL250004725591	0	23	-1.0	-53.24	252.64	-0.76	-54.00
CS(=O)(=O)[N-]C(=O)C1=COC2=C(F)C=C(F)C=C12	REAL250004725592	0	24	-1.0	-48.36	245.43	0.92	-47.44
CCC1=CC=CC2=CC=C(C(=O)[N-]S(C)(=O)=O)N=C21	REAL250004725593	0	32	-1.0	-56.46	288.32	2.39	-54.07
CC1(C)CC(C(=O)[N-]S(C)(=O)=O)C1C(F)(F)F	REAL250004725594	0	30	-1.0	-46.39	265.25	1.31	-45.08
CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCCC2=C1	REAL250004725595	0	29	-1.0	-51.53	264.05	-0.98	-52.51
CC(C)N1CC(C(=O)[N-]S(C)(=O)=O)CCC1=O	REAL250004725596	0	34	-1.0	-43.68	280.35	0.23	-43.45
CCOC(=O)C1=NC(C(=O)[N-]S(C)(=O)=O)=CS1	REAL250004725597	0	26	-1.0	-53.51	269.38	-0.90	-54.41
C[C@@H](CC(=O)[N-]S(C)(=O)=O)C1=CC=C2OCOC2=C1	REAL250004725598	0	33	-1.0	-47.07	287.74	1.00	-46.07
CS(=O)(=O)[N-]C(=O)CC1CCCC2(CCC2)O1	REAL250004725599	0	35	-1.0	-53.47	286.77	1.90	-51.57
CS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004725600	0	26	-1.0	-62.21	246.71	-1.95	-64.16
CC1=C(Br)C=NN1CC(=O)[N-]S(C)(=O)=O	REAL250004725601	0	24	-1.0	-48.18	249.49	-0.36	-48.54
CS(=O)(=O)[N-]C(=O)C1CNC(=O)CC12CCC2	REAL250004725602	0	32	-1.0	-50.11	265.71	-1.65	-51.76
CC1=CC2=C(C(=O)[N-]S(C)(=O)=O)C=CC=C2O1	REAL250004725603	0	27	-1.0	-56.17	251.53	1.68	-54.49
CC1(C)C2CCC1(CC(=O)[N-]S(C)(=O)=O)CC2	REAL250004725604	0	37	-1.0	-48.20	281.42	2.42	-45.78
CS(=O)(=O)[N-]C(=O)CN1C=C(C2CCOC2)C=N1	REAL250004725605	0	32	-1.0	-51.91	284.07	-0.73	-52.64
CCC1=CC2=C(OCC2)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725606	0	32	-1.0	-60.05	282.33	2.69	-57.36
CS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004725607	0	24	-1.0	-52.66	237.14	1.84	-50.82
CS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=CS1	REAL250004725608	0	21	-1.0	-47.31	235.56	0.52	-46.79
CS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC2CC2)=C1	REAL250004725609	0	32	-1.0	-54.21	287.51	2.37	-51.84
CSC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(Cl)=C1	REAL250004725610	0	25	-1.0	-49.37	257.06	2.03	-47.34
CC(F)(F)C1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725611	0	27	-1.0	-51.58	257.70	2.08	-49.50
CS(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004725612	0	24	-1.0	-52.67	241.39	1.93	-50.74
CN1C=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=NN2C)=N1	REAL250004725613	0	31	-1.0	-56.02	290.24	-0.58	-56.60
CC1=NC=C2CC(C(=O)[N-]S(C)(=O)=O)CCC2=N1	REAL250004725614	0	32	-1.0	-45.75	278.68	0.76	-44.99
CC1=C(CC(=O)[N-]S(C)(=O)=O)C(C(F)(F)F)=CO1	REAL250004725615	0	27	-1.0	-49.23	267.57	0.91	-48.32
CCC1=NC=C2CC(C(=O)[N-]S(C)(=O)=O)CCC2=N1	REAL250004725616	0	35	-1.0	-45.66	300.16	1.37	-44.29
CC1=CN(CC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2)N=C1	REAL250004725617	0	34	-1.0	-56.76	310.16	2.89	-53.87
CS(=O)(=O)[N-]C(=O)[C@@H]1OCCC[C@@H]1C1=CC=CC=C1	REAL250004725618	0	35	-1.0	-46.36	279.82	3.08	-43.28
CS(=O)(=O)[N-]C(=O)[C@@H]1OCCC[C@H]1C1=CC=CC=C1	REAL250004725619	0	35	-1.0	-52.24	294.73	3.15	-49.09
CN1C=CC(C23CC(CC2)C3C(=O)[N-]S(C)(=O)=O)=N1	REAL250004725620	0	35	-1.0	-60.58	294.08	2.04	-58.54
CS(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004725621	0	21	-1.0	-43.77	222.65	0.20	-43.57
CC1=CC(F)=CC(C(C)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725622	0	30	-1.0	-49.50	271.62	2.39	-47.11
COC1=CN=C(C(F)(F)F)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725623	0	27	-1.0	-48.37	266.85	0.14	-48.23
CS(=O)(=O)[N-]C(=O)CC(C1=CC=CC=C1F)C(F)F	REAL250004725624	0	30	-1.0	-48.46	275.67	2.47	-45.99
CS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C(F)F	REAL250004725625	0	28	-1.0	-58.49	268.38	1.91	-56.58
CS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL250004725626	0	28	-1.0	-56.59	264.34	2.76	-53.83
CC1=NC(C2CC2)=NC=C1C(=O)[N-]S(C)(=O)=O	REAL250004725627	0	29	-1.0	-44.47	263.23	0.81	-43.66
CC1=NC(C2CCOCC2)=NC=C1C(=O)[N-]S(C)(=O)=O	REAL250004725628	0	36	-1.0	-44.23	306.56	-0.17	-44.40
CS(=O)(=O)[N-]C(=O)C1CC2CC1C1C2C1(F)F	REAL250004725629	0	29	-1.0	-48.11	249.96	1.72	-46.39
CS(=O)(=O)[N-]C(=O)C1C2CC1(C1=CN=CS1)CC2	REAL250004725630	0	31	-1.0	-47.83	279.97	1.21	-46.62
CS(=O)(=O)[N-]C(=O)C1CCC2(CC1)COCCO2	REAL250004725631	0	36	-1.0	-51.35	287.80	-0.26	-51.61
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C([N+](=O)[O-])S1	REAL250004725632	0	24	-1.0	-45.93	256.90	1.57	-44.36
CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@]1(C1=CC=CS1)CC2	REAL250004725633	0	32	-1.0	-50.28	283.85	3.06	-47.22
CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004725634	0	28	-1.0	-49.26	245.59	1.44	-47.82
CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCNC2=O)O1	REAL250004725635	0	29	-1.0	-56.33	264.45	-2.22	-58.55
CCC1=NN(C)C(C(=O)[N-]S(C)(=O)=O)=C1Cl	REAL250004725636	0	27	-1.0	-46.46	261.74	0.53	-45.93
CS(=O)(=O)[N-]C(=O)C1CC(=O)NC2=NC=CC=C21	REAL250004725637	0	28	-1.0	-52.60	258.41	-1.47	-54.07
CC(C)C1=C(C(=O)[N-]S(C)(=O)=O)C(C(F)(F)F)=CO1	REAL250004725638	0	30	-1.0	-53.83	291.48	1.66	-52.17
CCC1=C(C(=O)[N-]S(C)(=O)=O)C(C(F)(F)F)=CO1	REAL250004725639	0	27	-1.0	-53.19	271.21	1.07	-52.12
CC1(C)OCC2=C(C(=O)[N-]S(C)(=O)=O)NN=C21	REAL250004725640	0	29	-1.0	-45.65	263.07	-2.53	-48.18
CS(=O)(=O)[N-]C(=O)C1=CC(C2CCOCC2)=NN1	REAL250004725641	0	32	-1.0	-46.71	280.21	-1.78	-48.49
CS(=O)(=O)[N-]C(=O)C1=CN(C2CCCC2)N=C1	REAL250004725642	0	31	-1.0	-50.18	271.72	0.90	-49.28
CC(C)(C)OC(=O)C1(C(=O)[N-]S(C)(=O)=O)CCCC1	REAL250004725643	0	39	-1.0	-49.50	315.61	2.76	-46.74
CS(=O)(=O)[N-]C(=O)C1=NOC2=C1CC(F)(F)CC2	REAL250004725644	0	27	-1.0	-53.82	254.83	0.54	-53.28
CS(=O)(=O)[N-]C(=O)CCN1C=CC2=CC=CN=C21	REAL250004725645	0	30	-1.0	-51.11	276.01	2.31	-48.80
CC1=NN(C)C(C(=O)[N-]S(C)(=O)=O)=C1Cl	REAL250004725646	0	24	-1.0	-46.59	240.26	-0.20	-46.79
CC(C)(C)OC1CC(CC(=O)[N-]S(C)(=O)=O)C1(C)C	REAL250004725647	0	43	-1.0	-47.10	340.92	2.42	-44.68
COC(=O)C1=CC(C(=O)[N-]S(C)(=O)=O)=C(C)S1	REAL250004725648	0	27	-1.0	-49.39	268.46	0.93	-48.46
CS(=O)(=O)[N-]C(=O)C1=C2C(F)=C(Cl)C=CN2N=C1	REAL250004725649	0	24	-1.0	-58.46	250.99	0.76	-57.70
COCC1=CN=C(OC)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725650	0	31	-1.0	-55.38	284.61	-1.94	-57.32
CC1=CC=C2C(=C1)C=CN2CCC(=O)[N-]S(C)(=O)=O	REAL250004725651	0	34	-1.0	-45.88	302.46	3.80	-42.08
COC1=CC=C(C(C)=CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725652	0	32	-1.0	-48.16	286.26	1.72	-46.44
CC1(C)OC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2O1	REAL250004725653	0	30	-1.0	-50.72	272.63	0.86	-49.86
COC1=CC2=C(OCC2)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725654	0	30	-1.0	-58.18	268.93	0.53	-57.65
CC1=CC(=O)N(CCC(=O)[N-]S(C)(=O)=O)C=N1	REAL250004725655	0	29	-1.0	-51.83	268.72	0.55	-51.28
CC1=CSC2=C(C(=O)[N-]S(C)(=O)=O)N=CN=C12	REAL250004725656	0	25	-1.0	-50.15	251.69	0.36	-49.79
CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N[C@@H](C2=CC=CC=C2)C1	REAL250004725657	0	35	-1.0	-46.82	305.43	0.73	-46.09
CC(=CC1=CC=C(F)C(F)=C1)C(=O)[N-]S(C)(=O)=O	REAL250004725658	0	28	-1.0	-47.34	264.49	2.45	-44.89
CS(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004725659	0	29	-1.0	-50.87	270.01	1.36	-49.51
C[C@H](C(=O)[N-]S(C)(=O)=O)C1=CC=C2OCOC2=C1	REAL250004725660	0	30	-1.0	-47.48	269.84	0.32	-47.16
CC1=CN(C2=CC=CC(C(=O)[N-]S(C)(=O)=O)=C2)N=C1	REAL250004725661	0	31	-1.0	-61.18	284.76	2.42	-58.76
CC(CC1=CC=C(F)C(F)=C1)C(=O)[N-]S(C)(=O)=O	REAL250004725662	0	30	-1.0	-45.14	277.40	2.54	-42.60
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(F)=CC=C21	REAL250004725663	0	27	-1.0	-50.84	252.35	2.84	-48.00
CS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1(F)F	REAL250004725664	0	25	-1.0	-46.90	246.28	0.65	-46.25
CC1=CC(CC2(C(=O)[N-]S(C)(=O)=O)CC2)=CC=C1F	REAL250004725665	0	34	-1.0	-46.95	287.19	4.52	-42.43
CC1=CC(F)=CC=C1CC1(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004725666	0	34	-1.0	-46.82	280.91	4.25	-42.57
CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]1C1=CC=C(F)C=C1	REAL250004725667	0	34	-1.0	-46.95	288.30	3.33	-43.62
COC(=O)C1=NC=CC=C1CCC(=O)[N-]S(C)(=O)=O	REAL250004725668	0	32	-1.0	-56.68	289.97	0.55	-56.13
CNC(=O)C1=CN=CC(C=CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004725669	0	31	-1.0	-54.60	288.31	-1.85	-56.45
CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC(Cl)=C1	REAL250004725670	0	24	-1.0	-46.86	248.72	0.36	-46.50
CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC2=CC=CC=C12	REAL250004725671	0	30	-1.0	-50.38	275.56	1.97	-48.41
CC(=CC1=CC=C(F)C(F)=C1)C(=O)[N-]S(C)(=O)=O	REAL250004725672	0	28	-1.0	-47.34	264.49	2.45	-44.89
COC1=CSC(C(=O)[N-]S(C)(=O)=O)=C1OC	REAL250004725673	0	26	-1.0	-53.36	256.43	-0.65	-54.01
CSC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC(Cl)=C1	REAL250004725674	0	28	-1.0	-44.38	282.12	2.75	-41.63
CC1=CC2=NC=C(C(=O)[N-]S(C)(=O)=O)C=C2C=C1	REAL250004725675	0	29	-1.0	-50.38	267.16	1.60	-48.78
COC1=C(F)C=CC(C(=O)[N-]S(C)(=O)=O)=C1F	REAL250004725676	0	25	-1.0	-51.20	248.50	0.10	-51.10
CS(=O)(=O)[N-]C(=O)C1=CC(=O)N(CC(F)(F)F)C=C1	REAL250004725677	0	27	-1.0	-57.10	268.07	0.61	-56.49
CS(=O)(=O)[N-]C(=O)C1=CN=CC(C2=COC=C2)=C1	REAL250004725678	0	27	-1.0	-49.78	258.66	0.36	-49.42
CC1(C)C(C(=O)[N-]S(C)(=O)=O)CCS1(=O)=O	REAL250004725679	0	30	-1.0	-49.72	261.58	-2.68	-52.40
CCCC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725680	0	33	-1.0	-47.47	291.26	3.36	-44.11
CC(C)N1C=CC(C(=O)[N-]S(C)(=O)=O)=CC1=O	REAL250004725681	0	30	-1.0	-57.36	267.88	0.69	-56.67
CS(=O)(=O)[N-]C(=O)CCCCN1C(=O)CCC1=O	REAL250004725682	0	33	-1.0	-55.78	296.61	0.18	-55.60
CC(C(=O)[N-]S(C)(=O)=O)C(C)C1=CC=C(F)C=C1	REAL250004725683	0	33	-1.0	-46.16	284.89	2.82	-43.34
CN1C=CC(N2C=NC(C(=O)[N-]S(C)(=O)=O)=C2)=N1	REAL250004725684	0	28	-1.0	-64.40	269.85	1.63	-62.77
CC(=CC1=CC=C(F)C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004725685	0	28	-1.0	-47.81	258.19	2.40	-45.41
CCCCC1=NC(C(=O)[N-]S(C)(=O)=O)=CS1	REAL250004725686	0	29	-1.0	-53.30	276.63	0.41	-52.89
CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CF)C=C1	REAL250004725687	0	26	-1.0	-54.43	253.29	1.20	-53.23
CN(CC(=O)[N-]S(C)(=O)=O)C1=CC=C(C#N)C=C1F	REAL250004725688	0	30	-1.0	-48.68	283.90	0.64	-48.04
CCC1=NC2=CC=CC=C2C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725689	0	32	-1.0	-49.36	280.54	2.20	-47.16
CS(=O)(=O)[N-]C(=O)C1(C#N)CC1C(F)(F)F	REAL250004725690	0	22	-1.0	-44.96	227.23	0.19	-44.77
CS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CC2=C1OCO2	REAL250004725691	0	24	-1.0	-55.86	248.18	-0.54	-56.40
CS(=O)(=O)[N-]C(=O)C12CC(F)(F)CC1CCCC2	REAL250004725692	0	34	-1.0	-44.77	271.08	2.89	-41.88
CC1=C(C(=O)[N-]S(C)(=O)=O)C=C(C2=CC=CC=C2)N1	REAL250004725693	0	32	-1.0	-53.96	286.65	2.43	-51.53
CCC1=C(C(=O)[N-]S(C)(=O)=O)C=C(C2=CC=CC=C2)N1	REAL250004725694	0	35	-1.0	-54.37	308.01	3.16	-51.21
CCC1=CN2C(=N1)C=CC=C2C(=O)[N-]S(C)(=O)=O	REAL250004725695	0	30	-1.0	-49.53	270.48	2.68	-46.85
CCOC(=O)C12CC(C(=O)[N-]S(C)(=O)=O)(C1)OC2	REAL250004725696	0	32	-1.0	-48.08	289.42	-0.41	-48.49
CC1(C)CC(CC(=O)[N-]S(C)(=O)=O)CC(C)(C)O1	REAL250004725697	0	40	-1.0	-46.23	312.75	1.65	-44.58
CS(=O)(=O)[N-]C(=O)CC1CCN2C=NC=C2C1	REAL250004725698	0	31	-1.0	-51.87	265.49	2.04	-49.83
CS(=O)(=O)[N-]C(=O)CCCCCN1C=NN=N1	REAL250004725699	0	31	-1.0	-57.69	282.30	0.67	-57.02
CS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)NCC2=C1	REAL250004725700	0	28	-1.0	-50.04	258.78	-2.35	-52.39
CS(=O)(=O)[N-]C(=O)C(CC(F)(F)F)C1=CC=CC=C1	REAL250004725701	0	30	-1.0	-44.32	279.39	2.64	-41.68
CN1N=C(C(=O)[N-]S(C)(=O)=O)C2=CC(F)=CC=C21	REAL250004725702	0	27	-1.0	-59.86	260.70	0.46	-59.40
CS(=O)(=O)[N-]C(=O)C1=COC2=C1CS(=O)(=O)C2	REAL250004725703	0	25	-1.0	-57.09	252.57	-3.62	-60.71
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCOC2)C=C1	REAL250004725704	0	32	-1.0	-50.71	278.68	1.19	-49.52
CS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004725705	0	30	-1.0	-50.26	256.61	1.19	-49.07
CC1=CC=CN2N=CC(C(=O)[N-]S(C)(=O)=O)=C12	REAL250004725706	0	27	-1.0	-55.45	244.56	0.81	-54.64
C=CCNC(=O)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725707	0	32	-1.0	-50.20	295.21	0.25	-49.95
CS(=O)(=O)[N-]C(=O)C1=CN=CC(C2=CC=CC=C2F)=C1	REAL250004725708	0	30	-1.0	-54.01	285.22	2.42	-51.59
CC1=C2N=C(C(=O)[N-]S(C)(=O)=O)C=CN2N=C1	REAL250004725709	0	26	-1.0	-50.01	249.62	0.03	-49.98
CS(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004725710	0	23	-1.0	-58.27	234.47	0.71	-57.56
CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004725711	0	23	-1.0	-51.96	234.57	-0.42	-52.38
CS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=C(F)C=C1	REAL250004725712	0	24	-1.0	-48.80	245.29	1.96	-46.84
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1C1=CC=CC=C1	REAL250004725713	0	34	-1.0	-54.64	300.46	4.64	-50.00
CC1=CC=C(C2=CC=CC=C2)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725714	0	34	-1.0	-52.07	294.67	4.58	-47.49
COC1=CC(OC)=C(Cl)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725715	0	29	-1.0	-53.32	275.23	-0.32	-53.64
CS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CS2	REAL250004725716	0	27	-1.0	-53.07	250.82	0.34	-52.73
CS(=O)(=O)[N-]C(=O)C1C2C=CC(C2)C1C1=CC=CC=C1	REAL250004725717	0	36	-1.0	-45.59	291.98	4.19	-41.40
CC1(C)CCC(F)(F)CC1C(=O)[N-]S(C)(=O)=O	REAL250004725718	0	33	-1.0	-43.94	264.82	1.55	-42.39
CC1=C(C#N)C(C(=O)[N-]S(C)(=O)=O)=C(C)S1	REAL250004725719	0	25	-1.0	-57.14	258.19	1.12	-56.02
CC1=CC=C(C(=O)[N-]S(C)(=O)=O)C([N+](=O)[O-])=C1	REAL250004725720	0	26	-1.0	-61.62	250.37	2.30	-59.32
CS(=O)(=O)[N-]C(=O)C1=CC=C(CC2=CC=CC=C2)C=N1	REAL250004725721	0	33	-1.0	-54.33	303.17	3.10	-51.23
CS(=O)(=O)[N-]C(=O)C1=CN=C(C(F)(F)F)S1	REAL250004725722	0	20	-1.0	-41.72	231.95	-1.22	-42.94
CS(=O)(=O)[N-]C(=O)CC(C1=CC=C(F)C=C1)C(F)F	REAL250004725723	0	30	-1.0	-43.45	277.50	2.49	-40.96
CS(=O)(=O)[N-]C(=O)C12CC3CC(C1)C(=O)C(C3)C2	REAL250004725724	0	34	-1.0	-47.60	271.41	1.45	-46.15
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC(F)(F)F	REAL250004725725	0	27	-1.0	-49.23	255.26	2.19	-47.04
CS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004725726	0	25	-1.0	-51.28	236.24	-1.06	-52.34
CCN(CCC(=O)[N-]S(C)(=O)=O)C(=O)OC(C)(C)C	REAL250004725727	0	40	-1.0	-50.12	331.08	1.41	-48.71
CC1=NN=NN1C(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004725728	0	32	-1.0	-54.72	291.94	0.94	-53.78
CS(=O)(=O)[N-]C(=O)C1CCCN1C1=CN=CC=N1	REAL250004725729	0	31	-1.0	-47.72	266.98	-2.17	-49.89
CCOC(=O)C1(C(=O)[N-]S(C)(=O)=O)CC2(CCC2)C1	REAL250004725730	0	37	-1.0	-48.14	313.95	2.91	-45.23
CN1N=NC2=C1C(C(=O)[N-]S(C)(=O)=O)CCC2	REAL250004725731	0	30	-1.0	-46.54	260.10	-1.13	-47.67
CC(C)C1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1F	REAL250004725732	0	30	-1.0	-57.47	267.85	2.49	-54.98
CC(C)C1=CC=C(F)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725733	0	30	-1.0	-55.41	269.21	2.52	-52.89
CS(=O)(=O)[N-]C(=O)C1=C(F)C2=CC=CC=C2C=C1	REAL250004725734	0	27	-1.0	-57.98	254.25	2.86	-55.12
CCC1(C(=O)[N-]S(C)(=O)=O)CCCC2=CC=CC=C21	REAL250004725735	0	37	-1.0	-49.36	294.55	3.75	-45.61
CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)CF)C=C1	REAL250004725736	0	27	-1.0	-48.35	264.22	2.24	-46.11
CS(=O)(=O)[N-]C(=O)C1=CON=C1C1=CC=CC=C1	REAL250004725737	0	27	-1.0	-49.14	255.87	1.39	-47.75
CC(C)(C)OC(=O)NCCC(F)C(=O)[N-]S(C)(=O)=O	REAL250004725738	0	37	-1.0	-46.92	321.35	-1.26	-48.18
C[C@H](C1=CC=CC=C1)N1C=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004725739	0	35	-1.0	-53.54	301.46	4.57	-48.97
C[C@@H](C1=CC=CC=C1)N1C=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004725740	0	35	-1.0	-53.51	301.45	4.57	-48.94
CS(=O)(=O)[N-]C(=O)CC(C1=CC=CC(F)=C1)C(F)F	REAL250004725741	0	30	-1.0	-42.37	277.09	2.55	-39.82
CN1C(=O)N(CC(=O)[N-]S(C)(=O)=O)N=C1C1CC1	REAL250004725742	0	31	-1.0	-61.13	287.77	0.93	-60.20
CCN1C(=O)N(CC(=O)[N-]S(C)(=O)=O)N=C1C	REAL250004725743	0	30	-1.0	-62.37	277.65	0.38	-61.99
CC(C)(C(=O)[N-]S(C)(=O)=O)C1=CC=C(F)C(F)=C1	REAL250004725744	0	30	-1.0	-43.66	272.19	2.17	-41.49
COC1=CC=CC=C1N1N=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004725745	0	32	-1.0	-55.04	290.40	1.66	-53.38
CC1=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=CC=C2F)=NO1	REAL250004725746	0	30	-1.0	-50.94	284.41	2.16	-48.78
CS(=O)(=O)[N-]C(=O)C1CCOCC12CCCCC2	REAL250004725747	0	38	-1.0	-47.22	282.24	0.84	-46.38
CS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC2CCC1CC2	REAL250004725748	0	34	-1.0	-45.91	272.30	2.35	-43.56
CC(F)(F)C(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004725749	0	30	-1.0	-52.67	270.91	2.59	-50.08
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCOC1	REAL250004725750	0	32	-1.0	-48.54	272.28	1.14	-47.40
CC1=CC=C(C2CCCCC2C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725751	0	40	-1.0	-48.13	315.16	4.47	-43.66
CS(=O)(=O)[N-]C(=O)CCCN1CC2=CC=CC=C2C1=O	REAL250004725752	0	35	-1.0	-58.92	313.23	2.13	-56.79
CCC(C)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C(=O)N1	REAL250004725753	0	33	-1.0	-61.25	286.30	0.47	-60.78
CC1=CC(Cl)=CC=C1O[C@@H](C)C(=O)[N-]S(C)(=O)=O	REAL250004725754	0	31	-1.0	-48.20	290.48	2.73	-45.47
CC1=CC=C(OC(C)C(=O)[N-]S(C)(=O)=O)C(C)=C1	REAL250004725755	0	34	-1.0	-51.56	294.91	2.92	-48.64
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(Cl)=CC=C21	REAL250004725756	0	27	-1.0	-51.35	262.65	3.27	-48.08
CS(=O)(=O)[N-]C(=O)C1=CN=CC(C2=CC=C(F)C=C2)=C1	REAL250004725757	0	30	-1.0	-48.48	280.27	2.24	-46.24
CS(=O)(=O)[N-]C(=O)C1=C(Cl)SC2=C1SN=N2	REAL250004725758	0	19	-1.0	-44.18	238.48	-1.19	-45.37
COC(=O)C1=COC2=C1NC(C(=O)[N-]S(C)(=O)=O)=C2	REAL250004725759	0	28	-1.0	-53.07	275.34	-0.86	-53.93
COC(=O)C1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1C	REAL250004725760	0	30	-1.0	-52.88	269.39	1.70	-51.18
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CSC=C2)C=C1	REAL250004725761	0	28	-1.0	-51.71	269.48	2.99	-48.72
CS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC(=O)C2=C1	REAL250004725762	0	28	-1.0	-61.08	260.25	1.51	-59.57
CC(C)COC(C(=O)[N-]S(C)(=O)=O)C(C)C	REAL250004725763	0	36	-1.0	-50.26	298.14	2.35	-47.91
CS(=O)(=O)[N-]C(=O)CCCCC1CSSC1	REAL250004725764	0	32	-1.0	-47.69	295.26	3.64	-44.05
CNC(=O)N1CCC(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004725765	0	33	-1.0	-52.14	278.47	-1.59	-53.73
CS(=O)(=O)[N-]C(=O)C1=CN=CC2=C(Cl)C=CC=C12	REAL250004725766	0	26	-1.0	-47.62	255.67	1.40	-46.22
CC1=CC2=CC=CN=C2C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725767	0	29	-1.0	-64.07	264.92	2.00	-62.07
CS(=O)(=O)[N-]C(=O)CC1=CC(Br)=CS1	REAL250004725768	0	21	-1.0	-44.49	238.58	0.88	-43.61
CN1C=C(C2=CC=CC=C2C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004725769	0	31	-1.0	-57.64	280.27	1.78	-55.86
CC1=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CN=C2C=C1	REAL250004725770	0	29	-1.0	-53.55	265.09	1.12	-52.43
COC1(C2=CC=CC(C(=O)[N-]S(C)(=O)=O)=C2)COC1	REAL250004725771	0	33	-1.0	-56.07	285.01	-0.14	-56.21
COCCN1C=CC2=C(C(=O)[N-]S(C)(=O)=O)C=CC=C21	REAL250004725772	0	35	-1.0	-58.32	311.55	2.23	-56.09
CC(C)N1C=CC2=C(C(=O)[N-]S(C)(=O)=O)C=CC=C21	REAL250004725773	0	34	-1.0	-59.82	295.96	3.65	-56.17
CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004725774	0	31	-1.0	-50.43	270.50	2.94	-47.49
CCC(CC(=O)[N-]S(C)(=O)=O)CC(F)(F)F	REAL250004725775	0	29	-1.0	-46.29	252.15	0.95	-45.34
CS(=O)(=O)[N-]C(=O)C12CCN(CCC1)S2(=O)=O	REAL250004725776	0	30	-1.0	-56.96	261.40	-3.33	-60.29
CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC1=CC=CN=C1	REAL250004725777	0	30	-1.0	-59.00	283.97	0.16	-58.84
CC1=CC=CC(C2(C(=O)[N-]S(C)(=O)=O)CC2(F)F)=C1	REAL250004725778	0	31	-1.0	-51.55	287.81	3.25	-48.30
CC1=C(C(=O)[N-]S(C)(=O)=O)C=CC2=CC=CC=C21	REAL250004725779	0	30	-1.0	-51.85	262.64	3.34	-48.51
COC1=CC=CC(CCC(=O)[N-]S(C)(=O)=O)=N1	REAL250004725780	0	30	-1.0	-48.87	274.67	-1.30	-50.17
CN1N=C(C(=O)[N-]S(C)(=O)=O)C2=C1CCOC2	REAL250004725781	0	29	-1.0	-58.93	259.93	-1.83	-60.76
CS(=O)(=O)[N-]C(=O)C1(C2CCOCC2)CC1(F)F	REAL250004725782	0	32	-1.0	-48.05	271.60	0.27	-47.78
CN1C(C(=O)[N-]S(C)(=O)=O)=CC2=C1C=CS2	REAL250004725783	0	25	-1.0	-51.27	245.33	1.62	-49.65
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1CC(F)F	REAL250004725784	0	27	-1.0	-49.03	258.84	-0.19	-49.22
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C1CCC1	REAL250004725785	0	31	-1.0	-50.91	272.50	0.92	-49.99
CS(=O)(=O)[N-]C(=O)C1(C2=CC=C(Cl)C=C2F)CC1	REAL250004725786	0	28	-1.0	-51.45	277.68	2.96	-48.49
CC(=O)NC1=CC=C(C(=O)[N-]S(C)(=O)=O)C(F)=C1	REAL250004725787	0	28	-1.0	-58.84	265.33	-0.49	-59.33
CS(=O)(=O)[N-]C(=O)CC1=CC(C(F)(F)F)=CO1	REAL250004725788	0	24	-1.0	-46.57	248.51	0.35	-46.22
CC1=C2C=C(C(=O)[N-]S(C)(=O)=O)SC2=C(C)S1	REAL250004725789	0	27	-1.0	-52.96	277.29	2.44	-50.52
C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)[N-]S(C)(=O)=O)C2	REAL250004725790	0	33	-1.0	-48.61	278.56	-2.66	-51.27
CS(=O)(=O)[N-]C(=O)CN1C=CC2=CC(F)=CC=C21	REAL250004725791	0	28	-1.0	-46.83	266.54	2.70	-44.13
CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2=O)OC1=O	REAL250004725792	0	29	-1.0	-63.71	270.73	1.44	-62.27
COC1=CC2=NC=CC(C(=O)[N-]S(C)(=O)=O)=C2C=C1	REAL250004725793	0	30	-1.0	-48.56	269.95	0.16	-48.40
CCSC1CCC(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004725794	0	34	-1.0	-46.02	292.02	2.63	-43.39
CC1=CC(CCC(=O)[N-]S(C)(=O)=O)=CC(C)=N1	REAL250004725795	0	32	-1.0	-46.38	286.38	1.40	-44.98
CC1=CC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2C=C1	REAL250004725796	0	30	-1.0	-52.94	271.94	3.48	-49.46
CS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1Cl	REAL250004725797	0	18	-1.0	-47.76	225.66	0.52	-47.24
CS(=O)(=O)[N-]C(=O)C1=CC=CC(N2CCOCC2=O)=C1	REAL250004725798	0	33	-1.0	-60.77	297.82	0.02	-60.75
CC1=NN(C2CCC2)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725799	0	31	-1.0	-51.95	270.21	0.69	-51.26
CS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC(F)=C2)N=C1	REAL250004725800	0	28	-1.0	-49.77	271.25	1.73	-48.04
CS(=O)(=O)[N-]C(=O)C1CC(OC(F)(F)F)C1	REAL250004725801	0	25	-1.0	-43.35	245.77	-1.00	-44.35
CS(=O)(=O)[N-]C(=O)C1=CC(S(C)(=O)=O)=CO1	REAL250004725802	0	24	-1.0	-57.79	249.97	-4.08	-61.87
CS(=O)(=O)[N-]C(=O)CC1=CC=C2COCCC2=C1	REAL250004725803	0	32	-1.0	-48.60	280.52	1.23	-47.37
CS(=O)(=O)[N-]C(=O)CC1=CC=C2CCOCC2=C1	REAL250004725804	0	32	-1.0	-49.60	280.59	1.23	-48.37
CS(=O)(=O)[N-]C(=O)C1=CN=CC(C2=CC=CC(F)=C2)=C1	REAL250004725805	0	30	-1.0	-47.08	280.27	2.24	-44.84
CC1=NC(C(=O)[N-]S(C)(=O)=O)=CC=C1Br	REAL250004725806	0	23	-1.0	-48.80	240.06	-0.20	-49.00
CS(=O)(=O)[N-]C(=O)C1=CC=C2SCCC(=O)C2=C1	REAL250004725807	0	28	-1.0	-57.03	268.94	1.85	-55.18
CCC1=CC=C(N2C=C(C(=O)[N-]S(C)(=O)=O)N=N2)C=C1	REAL250004725808	0	33	-1.0	-51.15	302.97	1.58	-49.57
CS(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004725809	0	30	-1.0	-46.61	257.84	1.51	-45.10
CC(C)CC(CCC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004725810	0	42	-1.0	-47.93	341.46	5.78	-42.15
CCC1=NC2=CC(F)=CC=C2C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725811	0	32	-1.0	-45.86	286.93	2.26	-43.60
CC1=NN=NN1C1=CC(F)=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725812	0	29	-1.0	-42.39	279.72	0.70	-41.69
CC1(C)CCC(=O)C2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004725813	0	36	-1.0	-60.27	302.98	2.97	-57.30
CC1=CC(Cl)=C(C(=O)[N-]S(C)(=O)=O)S1	REAL250004725814	0	21	-1.0	-50.10	231.19	0.77	-49.33
CS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C2CC2)C1	REAL250004725815	0	32	-1.0	-44.57	272.86	0.10	-44.47
CS(=O)(=O)[N-]C(=O)CC1=CC=C(N2CCOCC2)C=C1	REAL250004725816	0	37	-1.0	-48.71	310.88	-0.02	-48.73
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C2OCCOC2=C1	REAL250004725817	0	34	-1.0	-52.67	299.29	1.67	-51.00
CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC=C1C#N	REAL250004725818	0	21	-1.0	-46.63	234.08	-0.58	-47.21
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004725819	0	26	-1.0	-71.19	241.08	-0.66	-71.85
CCC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1Cl	REAL250004725820	0	27	-1.0	-48.10	261.08	2.39	-45.71
CS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004725821	0	31	-1.0	-51.27	278.99	3.56	-47.71
CS(=O)(=O)[N-]C(=O)C1=C(Cl)C2=NC=CC=C2S1	REAL250004725822	0	23	-1.0	-54.46	250.84	0.50	-53.96
CS(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1F	REAL250004725823	0	28	-1.0	-47.68	274.57	2.36	-45.32
CS(=O)(=O)[N-]C(=O)C1=CC2=C(C=C1F)OCC(=O)N2	REAL250004725824	0	27	-1.0	-51.06	259.75	-2.16	-53.22
CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004725825	0	30	-1.0	-49.79	262.46	1.23	-48.56
CCC1=CC=C([N+](=O)[O-])C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725826	0	29	-1.0	-46.42	266.66	2.52	-43.90
CS(=O)(=O)[N-]C(=O)C1CCC1C1=CC=CC=C1Cl	REAL250004725827	0	31	-1.0	-52.18	284.14	3.33	-48.85
COCCN1C=CC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004725828	0	35	-1.0	-55.82	313.75	2.27	-53.55
CC(C)N1C=CC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C21	REAL250004725829	0	34	-1.0	-56.48	298.11	3.69	-52.79
C=CCOCC(C(=O)[N-]S(C)(=O)=O)C(C)(C)C	REAL250004725830	0	37	-1.0	-44.62	300.45	1.96	-42.66
CC12CCCN1S(=O)(=O)C(C(=O)[N-]S(C)(=O)=O)C2	REAL250004725831	0	33	-1.0	-56.69	285.99	-3.18	-59.87
CN1N=CC(C(F)F)=C1C(=O)[N-]S(C)(=O)=O	REAL250004725832	0	24	-1.0	-52.52	233.71	-0.38	-52.90
CC1=NN(C2CCC2)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725833	0	31	-1.0	-49.42	272.86	1.53	-47.89
CS(=O)(=O)[N-]C(=O)C1=CC=NN1CCC(F)(F)F	REAL250004725834	0	27	-1.0	-43.77	264.38	0.67	-43.10
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)C=C1F	REAL250004725835	0	25	-1.0	-49.43	259.03	2.22	-47.21
CC(=O)NC(COC(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004725836	0	34	-1.0	-55.29	294.68	-1.69	-56.98
CC1(C)OCC(CCC(=O)[N-]S(C)(=O)=O)O1	REAL250004725837	0	32	-1.0	-46.83	278.67	-0.68	-47.51
CCCCOC1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725838	0	38	-1.0	-49.88	331.07	3.48	-46.40
COC1=CC2=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C2C=C1	REAL250004725839	0	34	-1.0	-49.83	302.34	2.69	-47.14
CC(C)CC(CC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004725840	0	39	-1.0	-48.24	316.77	4.03	-44.21
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1Cl	REAL250004725841	0	27	-1.0	-50.01	264.35	1.15	-48.86
CS(=O)(=O)[N-]C(=O)C1=NC=C(F)C2=CC=CC=C21	REAL250004725842	0	26	-1.0	-49.25	246.95	0.91	-48.34
COC(=O)C1=CC=C(C=CC(=O)[N-]S(C)(=O)=O)C=N1	REAL250004725843	0	30	-1.0	-48.44	287.41	0.51	-47.93
CC1=CC(C(F)(F)F)=CC=C1CC(=O)[N-]S(C)(=O)=O	REAL250004725844	0	30	-1.0	-44.57	283.10	2.70	-41.87
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL250004725845	0	28	-1.0	-52.66	265.97	2.80	-49.86
CC(C)(C)N1C=C(CC(=O)[N-]S(C)(=O)=O)C=N1	REAL250004725846	0	33	-1.0	-50.58	289.67	0.95	-49.63
CC(CC(=O)[N-]S(C)(=O)=O)C1=CC=C(F)C(F)=C1	REAL250004725847	0	30	-1.0	-43.85	274.41	2.47	-41.38
CC1=CC=C(C2(C(=O)[N-]S(C)(=O)=O)CC2)C(F)=C1	REAL250004725848	0	31	-1.0	-55.13	282.36	3.11	-52.02
CCCC1=C(C(=O)[N-]S(C)(=O)=O)N=NN1CC	REAL250004725849	0	32	-1.0	-53.52	285.21	-0.40	-53.92
CS(=O)(=O)[N-]C(=O)C1=CC=C2NC(C3CC3)=NC2=C1	REAL250004725850	0	31	-1.0	-58.17	282.13	1.61	-56.56
CN(CC1=CC=CO1)C(=O)NCC(=O)[N-]S(C)(=O)=O	REAL250004725851	0	33	-1.0	-49.50	300.18	-1.13	-50.63
CS(=O)(=O)[N-]C(=O)CC1=CC=C2NC(=O)CCC2=C1	REAL250004725852	0	32	-1.0	-48.38	286.71	0.33	-48.05
CSC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1[N+](=O)[O-]	REAL250004725853	0	27	-1.0	-43.04	268.24	2.10	-40.94
CC(C)(OC1=C(F)C=CC=C1F)C(=O)[N-]S(C)(=O)=O	REAL250004725854	0	31	-1.0	-58.69	279.90	2.11	-56.58
CS(=O)(=O)[N-]C(=O)C1=C2C=C(C#N)C=CN2N=C1	REAL250004725855	0	25	-1.0	-54.01	252.36	0.62	-53.39
C[C@H](ONC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004725856	0	35	-1.0	-55.14	306.71	-0.76	-55.90
CC(C)OC1=CC=C(Cl)N=C1C(=O)[N-]S(C)(=O)=O	REAL250004725857	0	30	-1.0	-57.60	284.50	1.01	-56.59
C=CCOC1=CC=C(Cl)N=C1C(=O)[N-]S(C)(=O)=O	REAL250004725858	0	28	-1.0	-57.49	279.47	1.00	-56.49
CS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004725859	0	30	-1.0	-45.70	252.54	1.35	-44.35
CS(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004725860	0	23	-1.0	-49.79	232.13	0.58	-49.21
C#CC1=CC=C(C2CC2C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725861	0	30	-1.0	-49.85	282.03	3.70	-46.15
CC1=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CC=C2C=N1	REAL250004725862	0	29	-1.0	-57.88	266.08	1.28	-56.60
CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1(F)F	REAL250004725863	0	28	-1.0	-47.98	249.32	1.72	-46.26
CN1N=CC2=C(C(=O)[N-]S(C)(=O)=O)C=C(C3CC3)N=C21	REAL250004725864	0	33	-1.0	-49.37	296.14	1.62	-47.75
CS(=O)(=O)[N-]C(=O)C12CCC(C(F)(F)F)(CC1)C2	REAL250004725865	0	31	-1.0	-46.96	275.19	1.84	-45.12
CS(=O)(=O)[N-]C(=O)C1=C2C(=O)NCCN2N=C1	REAL250004725866	0	26	-1.0	-64.16	242.88	-2.94	-67.10
CC=CC1=CC=C(OCC(=O)[N-]S(C)(=O)=O)C(OC)=C1	REAL250004725867	0	36	-1.0	-55.81	317.81	2.67	-53.14
CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCOC2)N=C1Cl	REAL250004725868	0	28	-1.0	-49.55	266.12	-0.80	-50.35
CS(=O)(=O)[N-]C(=O)C1CCC(OC2=CC=CC=C2)CC1	REAL250004725869	0	38	-1.0	-52.55	308.82	2.90	-49.65
CC1=NN=C(CC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2)O1	REAL250004725870	0	32	-1.0	-56.53	299.40	-2.06	-58.59
CC1=CC2=CC(C(=O)[N-]S(C)(=O)=O)=CN=C2C(F)=C1	REAL250004725871	0	29	-1.0	-49.34	273.40	1.68	-47.66
CN1C=C(C2=NC(C(=O)[N-]S(C)(=O)=O)=CO2)C=N1	REAL250004725872	0	27	-1.0	-55.31	266.61	-3.46	-58.77
CCCCOC1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725873	0	37	-1.0	-47.59	321.23	2.95	-44.64
COC1=NC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2C=C1	REAL250004725874	0	30	-1.0	-49.29	277.74	-0.55	-49.84
CC1=CN2C(C(=O)[N-]S(C)(=O)=O)=CN=C2S1	REAL250004725875	0	24	-1.0	-52.21	242.99	1.00	-51.21
CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=C(Cl)S1	REAL250004725876	0	18	-1.0	-43.07	228.72	0.59	-42.48
CC(C)(C)C1=CC=NC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725877	0	32	-1.0	-54.65	277.14	1.01	-53.64
COC1CC2(C1)CCC(C(=O)[N-]S(C)(=O)=O)CC2	REAL250004725878	0	38	-1.0	-48.53	306.33	1.32	-47.21
CCCC(CCC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004725879	0	39	-1.0	-49.21	326.00	4.72	-44.49
CCC(C)(C)C1CCC(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004725880	0	42	-1.0	-47.64	312.05	3.19	-44.45
CC1=CC2=CC(C(=O)[N-]S(C)(=O)=O)=CN=C2C=C1	REAL250004725881	0	29	-1.0	-50.32	267.17	1.60	-48.72
CS(=O)(=O)[N-]C(=O)C1CCC2(CC(=O)C2)CC1	REAL250004725882	0	33	-1.0	-50.30	276.40	1.47	-48.83
CS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004725883	0	28	-1.0	-57.65	260.46	0.32	-57.33
CCC(CCC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004725884	0	36	-1.0	-47.93	302.80	4.52	-43.41
CS(=O)(=O)[N-]C(=O)CCC1=CC=C2CCOCC2=C1	REAL250004725885	0	35	-1.0	-47.73	301.99	2.03	-45.70
CS(=O)(=O)[N-]C(=O)C1CC12CCC(F)(F)CC2	REAL250004725886	0	31	-1.0	-47.12	268.58	2.08	-45.04
CN(C)C1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1[N+](=O)[O-]	REAL250004725887	0	31	-1.0	-44.09	284.90	1.82	-42.27
CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC2=NC=CC=C12	REAL250004725888	0	25	-1.0	-45.57	252.46	0.35	-45.22
COC(=O)C1=CSC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725889	0	24	-1.0	-53.67	251.62	0.14	-53.53
CC(C)(C)C1=CN=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725890	0	32	-1.0	-49.04	275.98	1.06	-47.98
CS(=O)(=O)[N-]C(=O)C1=C(C2=CC=C(C#N)C=C2)OC=N1	REAL250004725891	0	28	-1.0	-51.49	279.37	-0.87	-52.36
CC(C)(C)C1=CC=NC2=C(C(=O)[N-]S(C)(=O)=O)C=NN21	REAL250004725892	0	35	-1.0	-63.00	302.08	1.89	-61.11
CS(=O)(=O)[N-]C(=O)C12CCCN1C(=O)CCCC2	REAL250004725893	0	35	-1.0	-48.47	278.72	0.95	-47.52
CS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004725894	0	28	-1.0	-49.49	255.57	1.53	-47.96
CS(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004725895	0	28	-1.0	-52.80	245.48	1.35	-51.45
C[C@H]1C2=CC=CC=C2O[C@H]1CC(=O)[N-]S(C)(=O)=O	REAL250004725896	0	32	-1.0	-54.68	278.01	2.05	-52.63
CC(C)(C)[C@@H]1CCCC[C@@H]1C(=O)[N-]S(C)(=O)=O	REAL250004725897	0	39	-1.0	-43.48	278.73	2.49	-40.99
COC(=O)[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)[N-]S(C)(=O)=O	REAL250004725898	0	32	-1.0	-59.11	276.02	-0.69	-59.80
CS(=O)(=O)[N-]C(=O)C1=CC(C2CCCC2)=NN1	REAL250004725899	0	31	-1.0	-46.22	270.19	-0.05	-46.27
CC1(C)OC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C2NC1=O	REAL250004725900	0	33	-1.0	-49.94	294.83	-0.86	-50.80
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC(=O)N2	REAL250004725901	0	29	-1.0	-48.78	258.51	-0.34	-49.12
CS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCNC2=O	REAL250004725902	0	28	-1.0	-43.42	253.73	-2.85	-46.27
CC1=CC(C(=O)[N-]S(C)(=O)=O)=NC=C1C(F)F	REAL250004725903	0	26	-1.0	-51.98	250.34	0.07	-51.91
CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCNC2=O)S1	REAL250004725904	0	29	-1.0	-58.28	273.12	-1.24	-59.52
CN(C)C1=CC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2C=C1	REAL250004725905	0	35	-1.0	-54.12	301.54	3.21	-50.91
CN(C)C(=O)C1=CN=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725906	0	30	-1.0	-55.10	270.29	-1.48	-56.58
CS(=O)(=O)[N-]C(=O)C1=NC2=C(Cl)N=CC=C2C=C1	REAL250004725907	0	25	-1.0	-53.69	257.76	-0.43	-54.12
CS(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004725908	0	26	-1.0	-54.01	250.21	-0.76	-54.77
COC1=CC=CC=C1OC(C)C(=O)[N-]S(C)(=O)=O	REAL250004725909	0	32	-1.0	-57.06	282.68	1.28	-55.78
C[C@@H](ONC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004725910	0	35	-1.0	-55.14	306.71	-0.76	-55.90
CC1=C(Cl)C=NN1CC(=O)[N-]S(C)(=O)=O	REAL250004725911	0	24	-1.0	-48.13	245.20	-0.46	-48.59
CCC1=C(C(=O)[N-]S(C)(=O)=O)N2C=C(C)SC2=N1	REAL250004725912	0	30	-1.0	-52.67	282.36	2.30	-50.37
CS(=O)(=O)[N-]C(=O)C1CCC(C2CCCO2)O1	REAL250004725913	0	33	-1.0	-50.60	280.86	-0.33	-50.93
CN1N=NC2=C(C(=O)[N-]S(C)(=O)=O)C=CC=C21	REAL250004725914	0	26	-1.0	-68.06	247.28	-0.81	-68.87
CS(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004725915	0	28	-1.0	-50.05	253.24	-1.92	-51.97
CC1=CC2=C(C=C(C(=O)[N-]S(C)(=O)=O)S2)S1	REAL250004725916	0	24	-1.0	-50.81	254.71	1.79	-49.02
CS(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004725917	0	29	-1.0	-49.10	258.83	2.68	-46.42
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004725918	0	26	-1.0	-51.01	240.26	0.86	-50.15
CC1=CC2=C(OCC2)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725919	0	29	-1.0	-60.18	260.84	1.92	-58.26
CS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004725920	0	23	-1.0	-52.17	234.19	0.13	-52.04
CC(C)OCC1=CC=CC=C1CC(=O)[N-]S(C)(=O)=O	REAL250004725921	0	37	-1.0	-49.10	318.30	2.63	-46.47
CN1C=NC2=C(C(=O)[N-]S(C)(=O)=O)C=CC=C21	REAL250004725922	0	27	-1.0	-67.42	252.38	2.04	-65.38
CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[C@H]1C1=CC=CC=C1	REAL250004725923	0	37	-1.0	-48.67	302.25	3.99	-44.68
CS(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004725924	0	28	-1.0	-48.52	244.82	1.29	-47.23
CS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C1CCCC1	REAL250004725925	0	31	-1.0	-46.68	283.08	2.17	-44.51
CS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=N2)=NN1	REAL250004725926	0	27	-1.0	-51.18	261.96	-1.28	-52.46
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=N2)S1	REAL250004725927	0	27	-1.0	-52.59	270.83	1.51	-51.08
C[NH+](C)CCC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725928	0	36	0.0	-70.33	305.34	3.30	-67.03
CS(=O)(=O)[N-]C(=O)C1CC2(C1)CS(=O)(=O)C2	REAL250004725929	0	28	-1.0	-52.32	261.28	-2.81	-55.13
CP(C)(=O)C1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725930	0	30	-1.0	-60.30	284.53	0.13	-60.17
C[NH+](C)CCOC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725931	0	37	0.0	-74.67	312.65	2.25	-72.42
CN1C=NC2=C1CCCC2C(=O)[N-]S(C)(=O)=O	REAL250004725932	0	31	-1.0	-59.74	267.44	2.13	-57.61
CC(C)(C)OC(=O)NOCCCC(=O)[N-]S(C)(=O)=O	REAL250004725933	0	38	-1.0	-54.20	328.25	-0.67	-54.87
CN=S(C)(=O)C1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725934	0	31	-1.0	-57.34	292.64	-2.02	-59.36
CC1=C(C(=O)[N-]S(C)(=O)=O)C=NN1C(C)C(C)C	REAL250004725935	0	36	-1.0	-50.94	304.35	1.68	-49.26
CCCSC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725936	0	31	-1.0	-53.42	287.64	3.21	-50.21
COC1=CC=C(Cl)C(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004725937	0	24	-1.0	-50.23	245.06	-2.34	-52.57
COC1=CC=C2C(=C1)CCCC2C(=O)[N-]S(C)(=O)=O	REAL250004725938	0	35	-1.0	-49.18	290.40	2.66	-46.52
CCCCSC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725939	0	34	-1.0	-53.66	309.14	3.99	-49.67
CC1=NC=NC2=C1CC(C(=O)[N-]S(C)(=O)=O)CC2	REAL250004725940	0	32	-1.0	-45.23	274.01	1.33	-43.90
CC(C)N(C)C(=O)CCC(=O)[N-]S(C)(=O)=O	REAL250004725941	0	33	-1.0	-47.78	282.25	-0.06	-47.84
CC1C(=O)N(CC(=O)[N-]S(C)(=O)=O)C(=O)C1C	REAL250004725942	0	30	-1.0	-56.79	273.87	-0.64	-57.43
CS(=O)(=O)[N-]C(=O)C1CCC(OC(F)(F)F)CC1	REAL250004725943	0	31	-1.0	-47.25	270.92	0.00	-47.25
CS(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004725944	0	21	-1.0	-44.44	233.90	0.70	-43.74
CC(C)OC1=CC=C(F)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004725945	0	31	-1.0	-54.34	278.00	2.55	-51.79
CS(=O)(=O)[N-]C(=O)CC1CCC2(CCCC2)CC1	REAL250004725946	0	40	-1.0	-47.24	304.65	3.53	-43.71
COC1=NC=C(C(=O)[N-]S(C)(=O)=O)C(C(F)F)=N1	REAL250004725947	0	26	-1.0	-47.21	252.57	-3.94	-51.15
CC1COC2=C(C(=O)[N-]S(C)(=O)=O)C=CC=C21	REAL250004725948	0	29	-1.0	-59.87	260.25	1.89	-57.98
CS(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004725949	0	28	-1.0	-48.58	253.43	-1.18	-49.76
CS(=O)(=O)[N-]C(=O)CC1COCC2=CC=CC=C21	REAL250004725950	0	32	-1.0	-48.54	272.20	0.98	-47.56
CS(=O)(=O)[N-]C(=O)CC1CCCCCC1(F)F	REAL250004725951	0	33	-1.0	-45.25	264.78	1.80	-43.45
CC1CC(C(=O)[N-]S(C)(=O)=O)CCS1(=O)=O	REAL250004725952	0	30	-1.0	-50.38	260.82	-2.72	-53.10
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@]12CCCC1=CC=CC=C12	REAL250004725953	0	35	-1.0	-49.33	290.25	3.97	-45.36
CC(C1CC1)N1CC(C(=O)[N-]S(C)(=O)=O)CC1=O	REAL250004725954	0	35	-1.0	-44.64	296.87	1.04	-43.60
CS(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004725955	0	23	-1.0	-55.06	237.29	0.05	-55.01
CC(C)(C)OC(=O)NOC(C)(C)C(=O)[N-]S(C)(=O)=O	REAL250004725956	0	38	-1.0	-56.59	321.81	0.21	-56.38
CCC1=CN2CC(C(=O)[N-]S(C)(=O)=O)CCC2=N1	REAL250004725957	0	34	-1.0	-44.50	290.96	1.91	-42.59
CS(=O)(=O)[N-]C(=O)C1=CC=C(CC2=CC=CC=C2)C=C1	REAL250004725958	0	34	-1.0	-52.66	307.29	5.02	-47.64
CS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CN=C2)=N1	REAL250004725959	0	26	-1.0	-48.72	253.33	0.24	-48.48
CC1(C)CC2=CC=CC(CC(=O)[N-]S(C)(=O)=O)=C2O1	REAL250004725960	0	35	-1.0	-54.98	304.20	2.37	-52.61
CN1C=NC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C2C1=O	REAL250004725961	0	29	-1.0	-62.55	270.64	1.24	-61.31
CC(C)(C)OC(=O)N[C@@H](CF)C(=O)[N-]S(C)(=O)=O	REAL250004725962	0	34	-1.0	-43.25	295.42	-1.78	-45.03
CC(C(=O)[N-]S(C)(=O)=O)C1=CC=C(C#N)C=C1	REAL250004725963	0	28	-1.0	-45.27	264.60	2.04	-43.23
CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=C(F)C(Cl)=C1	REAL250004725964	0	21	-1.0	-40.81	243.23	1.61	-39.20
C[C@@H]1C[C@H]1C(=O)NC1=CC=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725965	0	35	-1.0	-67.16	313.08	1.71	-65.45
CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)[N-]S(C)(=O)=O	REAL250004725966	0	40	-1.0	-44.37	326.96	-0.55	-44.92
CS(=O)(=O)[N-]C(=O)C1=CN([C@@H]2COC[C@@H]2F)N=N1	REAL250004725967	0	28	-1.0	-53.12	263.73	-2.91	-56.03
CC1CCC(OCCCC(=O)[N-]S(C)(=O)=O)CC1	REAL250004725968	0	40	-1.0	-48.89	324.56	2.37	-46.52
C[C@@H]1C[C@H]1C(=O)NC1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725969	0	35	-1.0	-55.54	312.98	1.72	-53.82
CS(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2NC1=O	REAL250004725970	0	32	-1.0	-58.08	280.35	1.29	-56.79
CC1(C)C(=O)NC2CCC(C(=O)[N-]S(C)(=O)=O)CC21	REAL250004725971	0	38	-1.0	-50.17	299.37	-1.18	-51.35
CS(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004725972	0	23	-1.0	-46.09	236.11	0.75	-45.34
CN1C=NC2=CC(C(=O)[N-]S(C)(=O)=O)=CC=C2C1=O	REAL250004725973	0	29	-1.0	-56.09	270.65	1.25	-54.84
CS(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004725974	0	30	-1.0	-45.43	256.24	1.46	-43.97
CN1N=CC=C1C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004725975	0	31	-1.0	-50.79	279.73	1.54	-49.25
CS(=O)(=O)[N-]C(=O)C12CCC(C1)S(=O)(=O)CC2	REAL250004725976	0	31	-1.0	-51.18	262.98	-2.46	-53.64
CS(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004725977	0	30	-1.0	-47.68	256.01	1.56	-46.12
CS(=O)(=O)[N-]C(=O)CCC1=C(F)C=CC=C1Cl	REAL250004725978	0	27	-1.0	-50.66	267.64	2.40	-48.26
CN1C=C(C(=O)[N-]S(C)(=O)=O)C2=CC(Cl)=CC=C21	REAL250004725979	0	28	-1.0	-59.61	275.36	2.68	-56.93
CC1=CN2C=C(C(=O)[N-]S(C)(=O)=O)C=CC2=N1	REAL250004725980	0	27	-1.0	-46.81	252.76	1.73	-45.08
CC1=NC(C(=O)[N-]S(C)(=O)=O)=C2C=CNC2=N1	REAL250004725981	0	26	-1.0	-56.11	246.49	-0.53	-56.64
CCC1=CC=CC(CC)=C1CC(=O)[N-]S(C)(=O)=O	REAL250004725982	0	36	-1.0	-47.84	295.22	3.39	-44.45
CS(=O)(=O)[N-]C(=O)CC1=CC=CC(OCC2CC2)=C1	REAL250004725983	0	35	-1.0	-49.89	309.91	2.95	-46.94
CC(C)N1C=C(C2CC2C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004725984	0	34	-1.0	-49.93	299.47	1.71	-48.22
CS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(F)F)C=C1	REAL250004725985	0	28	-1.0	-54.68	268.77	1.13	-53.55
CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(C(N)=O)=C1	REAL250004725986	0	25	-1.0	-54.94	245.41	-2.58	-57.52
CN1N=C(Br)C(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004725987	0	20	-1.0	-48.32	222.57	-2.96	-51.28
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C([N+](=O)[O-])=C1	REAL250004725988	0	29	-1.0	-48.09	275.56	3.38	-44.71
CS(=O)(=O)[N-]C(=O)C1CCOC2(CCCCC2)C1	REAL250004725989	0	38	-1.0	-48.31	294.45	1.46	-46.85
CC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC2=CC=CC=C21	REAL250004725990	0	33	-1.0	-51.28	285.70	3.78	-47.50
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC(F)=C1F	REAL250004725991	0	25	-1.0	-42.54	246.47	0.00	-42.54
COC1=CC2=CC=CN=C2C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004725992	0	30	-1.0	-60.88	272.98	0.65	-60.23
CCN1N=C(Br)C(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004725993	0	23	-1.0	-48.43	244.38	-2.12	-50.55
CC(C)(C)C1=CC=C(C(=O)[N-]S(C)(=O)=O)C(Cl)=N1	REAL250004725994	0	32	-1.0	-50.01	291.37	1.76	-48.25
CS(=O)(=O)[N-]C(=O)C1CCC2(CCOCC2)O1	REAL250004725995	0	33	-1.0	-52.29	275.36	-0.46	-52.75
CC(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1Cl	REAL250004725996	0	27	-1.0	-47.41	257.48	2.08	-45.33
CS(=O)(=O)[N-]C(=O)C1=CC=CC(CC2=CC=CC=N2)=C1	REAL250004725997	0	33	-1.0	-54.36	301.67	3.22	-51.14
CS(=O)(=O)[N-]C(=O)C1=COC2=C(F)C=C(Cl)C=C12	REAL250004725998	0	24	-1.0	-47.72	255.75	1.38	-46.34
CC(C(=O)[N-]S(C)(=O)=O)N1C=CC(C2CC2)=N1	REAL250004725999	0	31	-1.0	-45.83	276.23	0.97	-44.86
CS(=O)(=O)[N-]C(=O)C1CCC2(CC1)NC(=O)NC2=O	REAL250004726000	0	33	-1.0	-47.33	284.14	-3.90	-51.23
CCCN1C=C(Cl)C(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004726001	0	27	-1.0	-55.60	266.27	0.32	-55.28
CC1=CC(C(=O)[N-]S(C)(=O)=O)=C(Cl)N=C1C	REAL250004726002	0	26	-1.0	-51.25	250.77	0.33	-50.92
COC(=O)C1=NNC2=CC=C(C(=O)[N-]S(C)(=O)=O)C=C21	REAL250004726003	0	30	-1.0	-58.55	286.20	-0.09	-58.64
CC1=C(C(=O)[N-]S(C)(=O)=O)C(C2=CC=C(C)C=C2)=NO1	REAL250004726004	0	33	-1.0	-51.73	303.55	2.83	-48.90
CS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=C1F	REAL250004726005	0	25	-1.0	-60.85	243.52	-2.59	-63.44
CS(=O)(=O)[N-]C(=O)C1(C2=NC=CC=C2F)CC1	REAL250004726006	0	27	-1.0	-55.19	259.71	0.63	-54.56
CS(=O)(=O)[N-]C(=O)C(C1=CC=C(F)C=C1)C1CC1	REAL250004726007	0	31	-1.0	-45.50	278.20	3.64	-41.86
CS(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004726008	0	24	-1.0	-49.62	243.41	-0.60	-50.22
CC1=NN(CC(F)(F)F)C(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004726009	0	27	-1.0	-46.41	263.33	0.81	-45.60
CC1=C(C(=O)[N-]S(C)(=O)=O)C=C(Cl)N=C1Cl	REAL250004726010	0	23	-1.0	-39.84	246.74	0.17	-39.67
COC1=NC=C(C(=O)[N-]S(C)(=O)=O)C(C(F)(F)F)=N1	REAL250004726011	0	26	-1.0	-44.35	258.59	-3.65	-48.00
CS(=O)(=O)[N-]C(=O)C1=C([N+](=O)[O-])C=NN1CC(F)F	REAL250004726012	0	26	-1.0	-51.08	258.97	1.54	-49.54
CS(=O)(=O)[N-]C(=O)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL250004726013	0	37	0.0	-48.82	305.63	3.28	-45.54
CS(=O)(=O)[N-]C(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL250004726013	1	37	0.0	-47.95	308.19	3.37	-44.58
CS(=O)(=O)[N-]C(=O)C1=CC=C(CN2CCOCC2)C=C1	REAL250004726014	0	37	-1.0	-51.67	313.34	-0.35	-52.02
CCNC(=O)N1CCC(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004726015	0	36	-1.0	-51.00	299.97	-0.72	-51.72
COC1=CC([C@@H](C)CC(=O)[N-]S(C)(=O)=O)=CC=C1C	REAL250004726016	0	37	-1.0	-46.86	311.29	2.39	-44.47
C#CC1=CC=CC(OCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004726017	0	27	-1.0	-52.90	263.05	2.13	-50.77
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C2CCOCC2=C1	REAL250004726018	0	33	-1.0	-50.76	290.53	1.73	-49.03
CC(C)CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(C)(=O)=O	REAL250004726019	0	37	-1.0	-47.65	319.96	2.58	-45.07
CC(C)CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(C)(=O)=O)C=N1	REAL250004726020	0	37	-1.0	-49.65	317.65	2.76	-46.89
CS(=O)(=O)[N-]C(=O)C1CC2CCCCCCC21	REAL250004726021	0	37	-1.0	-50.56	281.88	2.71	-47.85
CS(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004726022	0	29	-1.0	-58.37	264.10	0.38	-57.99
CS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)CC1	REAL250004726023	0	30	-1.0	-50.30	265.37	-2.59	-52.89
CS(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004726024	0	26	-1.0	-51.83	248.61	-1.96	-53.79
CC1=NC2=C(C#N)C=NN2C=C1C(=O)[N-]S(C)(=O)=O	REAL250004726025	0	27	-1.0	-42.71	264.20	1.23	-41.48
CC1=C(C(=O)[N-]S(C)(=O)=O)N2C=CC=CC2=N1	REAL250004726026	0	27	-1.0	-55.35	246.79	1.73	-53.62
CC(C)CC1=NC=CC(C(=O)[N-]S(C)(=O)=O)=N1	REAL250004726027	0	31	-1.0	-49.27	277.92	0.41	-48.86
CS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)O1)C2	REAL250004726028	0	33	-1.0	-53.66	261.47	0.36	-53.30
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CS2)CCOCC1	REAL250004726029	0	32	-1.0	-46.28	279.08	0.87	-45.41
CC1=CC=C(C(C(=O)[N-]S(C)(=O)=O)C2CC2)C=C1	REAL250004726030	0	34	-1.0	-49.05	293.21	4.24	-44.81
C[NH+](C)C1CC2(C1)CCC(C(=O)[N-]S(C)(=O)=O)CC2	REAL250004726031	0	43	0.0	-68.73	331.87	3.53	-65.20
CS(=O)(=O)[N-]C(=O)C1=NN2C=CC=NC2=C1Cl	REAL250004726032	0	23	-1.0	-61.22	243.54	-0.29	-61.51
CCC1=C(C(=O)[N-]S(C)(=O)=O)N2C=CC=CC2=N1	REAL250004726033	0	30	-1.0	-55.61	268.28	2.46	-53.15
CC1=CC(F)=CC=C1C1(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004726034	0	31	-1.0	-46.86	280.11	2.90	-43.96
CC1=CC=C(F)C=C1C1(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004726035	0	31	-1.0	-46.94	277.72	2.81	-44.13
CS(=O)(=O)[N-]C(=O)C1(C2=CC=C([N+](=O)[O-])C=C2)CC1	REAL250004726036	0	30	-1.0	-46.06	276.22	3.65	-42.41
COC1=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CN=C2C=C1	REAL250004726037	0	30	-1.0	-59.98	275.39	-0.02	-60.00
COC(=O)[C@@H]1C[C@@]1(C(=O)[N-]S(C)(=O)=O)C(C)C	REAL250004726038	0	33	-1.0	-59.09	283.25	1.87	-57.22
COCCN1C=CC=C(C(=O)[N-]S(C)(=O)=O)C1=O	REAL250004726039	0	31	-1.0	-71.35	280.52	0.28	-71.07
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1NC(=O)CC2	REAL250004726040	0	29	-1.0	-58.29	259.33	0.11	-58.18
CS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CCC2)C1=O	REAL250004726042	0	31	-1.0	-66.06	271.27	1.57	-64.49
CS(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1[N+](=O)[O-]	REAL250004726043	0	26	-1.0	-61.38	266.42	0.76	-60.62
CS(=O)(=O)[N-]C(=O)CC(C1=CC=CC=C1)N1C=NN=N1	REAL250004726044	0	32	-1.0	-52.03	290.49	1.43	-50.60
CN1C2=C(CCCC1=O)OC=C2C(=O)[N-]S(C)(=O)=O	REAL250004726045	0	32	-1.0	-53.14	277.79	-0.03	-53.17
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(Cl)N=C2S1	REAL250004726046	0	23	-1.0	-47.96	254.34	0.43	-47.53
CS(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004726047	0	27	-1.0	-63.89	253.25	-0.68	-64.57
COC1=C2NC=C(CC(=O)[N-]S(C)(=O)=O)C2=CC=C1	REAL250004726048	0	32	-1.0	-52.72	288.31	0.48	-52.24
COC(=O)C1=CC=C(CC(=O)[N-]S(C)(=O)=O)C(C)=C1	REAL250004726049	0	33	-1.0	-47.82	298.40	2.27	-45.55
CS(=O)(=O)[N-]C(=O)C1=CC2=C(COCC2)N=C1Cl	REAL250004726050	0	28	-1.0	-49.14	266.12	-0.79	-49.93
CS(C)(=O)=NC1=CC=NC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250004726051	0	30	-1.0	-73.81	281.20	-3.00	-76.81
COC(=O)C1=CSC(CC(=O)[N-]S(C)(=O)=O)=C1	REAL250004726052	0	27	-1.0	-49.53	273.31	0.93	-48.60
C[C@H]1C(=O)N(CC(=O)[N-]S(C)(=O)=O)C(=O)[C@H]1C	REAL250004726053	0	30	-1.0	-56.41	268.18	-0.77	-57.18
CS(=O)(=O)[N-]C(=O)C1CCC2(CNC(=O)C2)CC1	REAL250004726054	0	35	-1.0	-55.02	285.18	-1.43	-56.45
COC(=O)C1=CC=C(CC(=O)[N-]S(C)(=O)=O)C=C1F	REAL250004726055	0	30	-1.0	-48.25	286.24	1.83	-46.42
CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCOCC2)S1	REAL250004726056	0	31	-1.0	-48.90	287.39	-0.78	-49.68
CS(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)CO2	REAL250004726057	0	26	-1.0	-44.81	252.14	-0.99	-45.80
CC1=[NH+]C=C2C=CC(C(=O)[N-]S(C)(=O)=O)=CN21	REAL250004726058	0	27	-1.0	-47.21	252.93	1.78	-45.43
CC1=NC=C2C=CC(C(=O)[N-]S(C)(=O)=O)=CN21	REAL250004726058	1	27	-1.0	-47.21	252.93	1.78	-45.43
CS(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004726059	0	28	-1.0	-48.47	253.44	-1.18	-49.65
CCC1=CC([N+](=O)[O-])=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004726060	0	29	-1.0	-41.13	266.91	2.55	-38.58
CC1=CC(C(=O)[N-]S(C)(=O)=O)=NN1CC(F)(F)F	REAL250004726061	0	27	-1.0	-57.18	267.59	-0.06	-57.24
CN1C=C(C(=O)[N-]S(C)(=O)=O)C2=CC=CC(Cl)=C21	REAL250004726062	0	28	-1.0	-54.64	269.80	2.48	-52.16
CC1=C(C2=CC=CC=C2)ON=C1C(=O)[N-]S(C)(=O)=O	REAL250004726063	0	30	-1.0	-51.24	279.96	2.13	-49.11
CS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CC=N2)=N1	REAL250004726064	0	26	-1.0	-47.35	255.90	-0.96	-48.31
CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=CN=CC=C21	REAL250004726065	0	26	-1.0	-48.94	246.68	1.05	-47.89
CN1N=NC=C1C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004726066	0	30	-1.0	-51.36	274.05	0.36	-51.00
CC1=C(F)C=CC=C1C1(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004726067	0	31	-1.0	-50.30	276.54	2.77	-47.53
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CS2)CCCC1	REAL250004726068	0	31	-1.0	-48.43	273.28	2.71	-45.72
CS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=C2)=N1	REAL250004726069	0	28	-1.0	-54.44	263.52	2.52	-51.92
CS(=O)(=O)[N-]C(=O)CCC1=CC=C2OC=NC2=C1	REAL250004726070	0	29	-1.0	-50.82	270.01	-1.15	-51.97
CC1=C(C(N)=O)C=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004726071	0	28	-1.0	-58.45	249.12	-2.03	-60.48
CN1N=C(C(F)(F)F)C=C1CC(=O)[N-]S(C)(=O)=O	REAL250004726072	0	27	-1.0	-45.80	269.24	-0.34	-46.14
CCC1=CN2CCC(C(=O)[N-]S(C)(=O)=O)CC2=N1	REAL250004726073	0	34	-1.0	-48.46	290.96	1.94	-46.52
CS(=O)(=O)[N-]C(=O)CC1CCCC2CCCCC12	REAL250004726074	0	40	-1.0	-47.32	297.64	3.31	-44.01
COC1=C2C(C(=O)[N-]S(C)(=O)=O)=CSC2=CC=C1	REAL250004726075	0	28	-1.0	-55.92	264.38	2.35	-53.57
CS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004726076	0	23	-1.0	-51.06	234.26	0.38	-50.68
CN1N=NC2=C(C(=O)[N-]S(C)(=O)=O)C=CC=C21	REAL250004726077	0	26	-1.0	-68.06	247.28	-0.81	-68.87
CCOC1=CC=C(Cl)N=C1C(=O)[N-]S(C)(=O)=O	REAL250004726078	0	27	-1.0	-57.22	266.57	0.41	-56.81
CS(=O)(=O)[N-]C(=O)C1=COC(CN2C=CC=N2)=C1	REAL250004726079	0	28	-1.0	-58.76	271.51	0.30	-58.46
CS(=O)(=O)[N-]C(=O)[C@]12CCO[C@H]1CC(=O)NC2	REAL250004726080	0	30	-1.0	-47.54	256.09	-4.15	-51.69
CN(C)C1=NC2=C(C(=O)[N-]S(C)(=O)=O)C=CC=C2O1	REAL250004726081	0	31	-1.0	-64.79	283.82	-0.67	-65.46
CC(C)C[N@@H+]1CCCC(C(=O)[N-]S(C)(=O)=O)C1	REAL250004726082	0	39	0.0	-50.98	304.85	2.59	-48.39
CC(C)C[N@H+]1CCCC(C(=O)[N-]S(C)(=O)=O)C1	REAL250004726082	1	39	0.0	-50.98	304.85	2.59	-48.39
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004726083	0	31	-1.0	-50.97	269.61	2.90	-48.07
CC1CC2CCC(C(=O)[N-]S(C)(=O)=O)C[N@@H+]2C1	REAL250004726084	0	37	0.0	-37.71	285.52	2.40	-35.31
CC1CC2CCC(C(=O)[N-]S(C)(=O)=O)C[N@H+]2C1	REAL250004726084	1	37	0.0	-37.71	285.52	2.40	-35.31
CN1C(Br)=CN=C1C(=O)[N-]S(C)(=O)=O	REAL250004726085	0	21	-1.0	-46.41	224.85	-0.72	-47.13
CC(=O)[N-]S(=O)(=O)C1=CC(Br)=CC=C1C	REAL250004726086	0	24	-1.0	-46.84	241.37	1.46	-45.38
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004726087	0	34	-1.0	-43.21	291.31	-0.05	-43.26
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004726088	0	37	-1.0	-44.59	303.87	2.66	-41.93
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004726089	0	30	-1.0	-41.12	283.86	2.25	-38.87
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004726090	0	29	-1.0	-44.02	270.59	0.44	-43.58
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004726091	0	27	-1.0	-46.44	258.04	0.11	-46.33
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004726092	0	31	-1.0	-46.19	290.66	1.50	-44.69
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004726093	0	30	-1.0	-50.37	280.18	2.30	-48.07
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004726094	0	30	-1.0	-46.62	275.72	2.22	-44.40
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004726095	0	32	-1.0	-41.79	276.31	1.19	-40.60
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004726096	0	36	-1.0	-43.37	300.25	2.37	-41.00
CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726097	0	35	-1.0	-41.99	302.58	2.15	-39.84
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004726098	0	27	-1.0	-45.59	266.79	1.07	-44.52
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004726099	0	30	-1.0	-45.49	277.97	0.94	-44.55
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004726100	0	34	-1.0	-44.00	293.35	2.36	-41.64
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004726101	0	27	-1.0	-46.39	258.36	0.11	-46.28
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004726102	0	30	-1.0	-43.70	264.28	1.09	-42.61
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004726103	0	33	-1.0	-43.19	281.86	1.70	-41.49
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004726104	0	33	-1.0	-45.72	291.67	2.89	-42.83
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004726105	0	30	-1.0	-44.56	282.03	2.29	-42.27
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004726106	0	27	-1.0	-44.81	266.81	1.14	-43.67
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004726107	0	35	-1.0	-40.79	291.28	1.71	-39.08
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004726108	0	33	-1.0	-46.41	295.56	0.38	-46.03
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1	REAL250004726109	0	32	-1.0	-50.37	293.06	0.92	-49.45
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1	REAL250004726110	0	33	-1.0	-47.17	297.02	2.88	-44.29
CCOCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726111	0	30	-1.0	-44.52	272.66	0.17	-44.35
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726112	0	30	-1.0	-44.08	267.78	1.13	-42.95
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004726113	0	35	-1.0	-42.16	298.65	1.88	-40.28
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004726114	0	30	-1.0	-45.85	280.03	-0.11	-45.96
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004726115	0	34	-1.0	-42.89	292.04	2.25	-40.64
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)=C(C)O1	REAL250004726116	0	33	-1.0	-45.87	298.27	1.74	-44.13
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004726117	0	28	-1.0	-45.36	281.96	0.89	-44.47
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004726118	0	31	-1.0	-46.66	279.68	2.07	-44.59
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726119	0	31	-1.0	-39.33	287.58	-3.08	-42.41
CSC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726120	0	30	-1.0	-44.32	279.70	0.84	-43.48
CCSCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726121	0	33	-1.0	-40.37	304.28	1.94	-38.43
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)O1	REAL250004726122	0	33	-1.0	-46.85	301.44	1.72	-45.13
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)=C1	REAL250004726123	0	33	-1.0	-40.89	300.13	-0.18	-41.07
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004726124	0	32	-1.0	-43.79	284.95	-0.82	-44.61
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004726125	0	32	-1.0	-40.78	292.20	1.51	-39.27
COCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726126	0	33	-1.0	-43.67	293.25	-0.34	-44.01
CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726127	0	33	-1.0	-45.08	292.88	0.86	-44.22
CCOCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726128	0	36	-1.0	-43.62	315.11	0.63	-42.99
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004726129	0	36	-1.0	-40.72	313.88	0.60	-40.12
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726130	0	31	-1.0	-50.95	280.98	0.68	-50.27
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004726131	0	34	-1.0	-44.98	304.33	1.75	-43.23
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004726132	0	33	-1.0	-46.63	297.12	2.90	-43.73
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004726133	0	36	-1.0	-42.77	301.28	2.46	-40.31
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004726134	0	30	-1.0	-43.97	269.98	1.28	-42.69
CCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726135	0	35	-1.0	-42.09	292.89	2.35	-39.74
CCCCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726136	0	38	-1.0	-41.82	324.08	2.93	-38.89
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726137	0	33	-1.0	-49.31	298.89	-1.86	-51.17
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004726138	0	34	-1.0	-47.55	295.93	0.85	-46.70
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726139	0	34	-1.0	-41.99	305.91	0.47	-41.52
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004726140	0	31	-1.0	-38.71	282.00	0.87	-37.84
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726141	0	33	-1.0	-41.67	297.02	-1.66	-43.33
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)O1	REAL250004726142	0	30	-1.0	-46.98	281.80	0.90	-46.08
C=CCSCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726143	0	31	-1.0	-43.20	295.42	1.71	-41.49
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)OC=C1	REAL250004726144	0	30	-1.0	-46.80	275.93	0.79	-46.01
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)N1C	REAL250004726145	0	34	-1.0	-47.10	299.00	2.53	-44.57
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004726146	0	33	-1.0	-42.55	300.24	1.72	-40.83
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726147	0	32	-1.0	-41.89	298.56	0.92	-40.97
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004726148	0	33	-1.0	-42.51	300.49	0.79	-41.72
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726149	0	33	-1.0	-51.20	295.67	-0.12	-51.32
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004726150	0	33	-1.0	-43.50	300.89	1.78	-41.72
CSCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726151	0	27	-1.0	-43.08	261.15	0.25	-42.83
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726152	0	32	-1.0	-42.65	276.76	1.12	-41.53
CSCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726153	0	30	-1.0	-40.30	282.82	1.06	-39.24
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004726154	0	32	-1.0	-42.90	278.51	1.02	-41.88
CCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726155	0	32	-1.0	-42.05	281.08	1.37	-40.68
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004726156	0	30	-1.0	-42.45	268.92	1.36	-41.09
CCCSCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726157	0	33	-1.0	-43.04	304.11	1.94	-41.10
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C)C1CC1	REAL250004726158	0	34	-1.0	-44.08	295.68	2.57	-41.51
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004726159	0	34	-1.0	-45.58	293.42	2.43	-43.15
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726160	0	30	-1.0	-44.69	271.03	-0.09	-44.78
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)=C1	REAL250004726161	0	33	-1.0	-42.12	296.50	0.94	-41.18
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726162	0	36	-1.0	-45.41	309.36	1.52	-43.89
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726163	0	36	-1.0	-43.59	310.75	2.67	-40.92
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004726164	0	29	-1.0	-56.69	279.61	-3.14	-59.83
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726165	0	30	-1.0	-44.69	271.03	-0.09	-44.78
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004726166	0	36	-1.0	-41.83	305.97	2.64	-39.19
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004726167	0	33	-1.0	-44.73	292.93	0.91	-43.82
C=CCCOCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726168	0	34	-1.0	-44.11	306.97	1.53	-42.58
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004726169	0	31	-1.0	-39.85	278.53	-2.60	-42.45
CCCOCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726170	0	33	-1.0	-44.39	294.16	0.97	-43.42
COCCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726171	0	36	-1.0	-41.76	314.75	0.44	-41.32
CCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726172	0	33	-1.0	-44.93	287.69	0.59	-44.34
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004726173	0	30	-1.0	-41.39	274.56	0.37	-41.02
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004726174	0	33	-1.0	-45.64	302.65	0.56	-45.08
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726175	0	35	-1.0	-43.64	292.74	1.51	-42.13
COC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726176	0	33	-1.0	-43.88	290.90	0.45	-43.43
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726177	0	38	-1.0	-41.77	316.04	2.61	-39.16
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004726178	0	34	-1.0	-41.46	291.17	-0.03	-41.49
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004726179	0	26	-1.0	-48.71	263.17	-1.02	-49.73
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726180	0	33	-1.0	-44.97	289.09	2.01	-42.96
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004726181	0	29	-1.0	-47.73	272.44	-2.53	-50.26
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004726182	0	36	-1.0	-44.26	300.36	2.21	-42.05
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004726183	0	26	-1.0	-47.66	252.87	-3.38	-51.04
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004726184	0	37	-1.0	-43.35	313.98	3.03	-40.32
COCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726185	0	33	-1.0	-40.63	291.47	-0.42	-41.05
C=CCOCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726186	0	31	-1.0	-44.72	285.56	0.74	-43.98
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004726187	0	33	-1.0	-46.40	298.16	0.50	-45.90
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)C=N1	REAL250004726188	0	33	-1.0	-45.82	301.55	0.76	-45.06
CCCCOCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726189	0	36	-1.0	-44.26	315.66	1.75	-42.51
CSCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726190	0	33	-1.0	-40.55	301.23	1.62	-38.93
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726191	0	30	-1.0	-41.67	272.39	1.15	-40.52
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004726192	0	33	-1.0	-42.08	291.20	2.15	-39.93
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004726193	0	35	-1.0	-42.15	292.66	1.68	-40.47
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004726194	0	38	-1.0	-41.38	304.54	2.05	-39.33
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726195	0	33	-1.0	-45.83	284.53	0.35	-45.48
CCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726196	0	35	-1.0	-42.81	298.25	1.88	-40.93
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004726197	0	32	-1.0	-49.11	291.54	-1.08	-50.19
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004726198	0	38	-1.0	-42.32	314.81	2.28	-40.04
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004726199	0	31	-1.0	-42.79	273.52	1.60	-41.19
CCC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)N=CO1	REAL250004726200	0	32	-1.0	-48.14	292.35	-1.77	-49.91
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004726201	0	34	-1.0	-42.41	293.04	-0.07	-42.48
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004726202	0	33	-1.0	-45.57	298.93	1.99	-43.58
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004726203	0	33	-1.0	-42.84	285.99	1.89	-40.95
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726204	0	38	-1.0	-40.85	305.50	2.19	-38.66
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726205	0	30	-1.0	-44.16	272.76	1.19	-42.97
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004726206	0	32	-1.0	-43.54	286.83	1.11	-42.43
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)CC1	REAL250004726207	0	33	-1.0	-44.95	290.95	1.79	-43.16
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)O1	REAL250004726208	0	33	-1.0	-47.61	297.85	1.62	-45.99
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004726209	0	36	-1.0	-42.31	307.81	2.67	-39.64
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004726210	0	29	-1.0	-44.42	265.84	-0.31	-44.73
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004726211	0	33	-1.0	-42.38	288.48	1.96	-40.42
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004726212	0	33	-1.0	-43.24	300.23	1.56	-41.68
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004726213	0	32	-1.0	-49.20	287.48	0.99	-48.21
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)CCC1	REAL250004726214	0	36	-1.0	-44.88	303.56	2.09	-42.79
CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726215	0	33	-1.0	-40.44	293.61	-0.14	-40.58
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004726216	0	33	-1.0	-44.17	283.34	1.65	-42.52
C=CCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726217	0	33	-1.0	-42.04	293.89	1.93	-40.11
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004726218	0	37	-1.0	-44.69	311.00	3.13	-41.56
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004726219	0	30	-1.0	-38.52	278.06	1.28	-37.24
CCCC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)CC1	REAL250004726220	0	36	-1.0	-45.28	314.22	2.52	-42.76
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004726221	0	31	-1.0	-45.77	276.12	1.71	-44.06
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004726222	0	31	-1.0	-51.27	284.79	1.72	-49.55
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004726223	0	31	-1.0	-45.70	277.16	1.82	-43.88
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004726224	0	34	-1.0	-46.00	292.79	-0.03	-46.03
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)COC1	REAL250004726225	0	34	-1.0	-44.48	295.04	-0.30	-44.78
COCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726226	0	36	-1.0	-42.95	309.25	0.31	-42.64
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004726227	0	32	-1.0	-43.70	292.93	1.02	-42.68
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004726228	0	32	-1.0	-43.35	286.88	1.07	-42.28
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726229	0	36	-1.0	-43.67	302.27	2.46	-41.21
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726230	0	30	-1.0	-45.10	268.51	1.19	-43.91
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004726231	0	34	-1.0	-44.66	295.82	2.54	-42.12
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726232	0	38	-1.0	-42.46	308.67	2.37	-40.09
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004726233	0	29	-1.0	-39.63	277.01	0.49	-39.14
CCC(=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C)CC	REAL250004726234	0	36	-1.0	-43.55	307.85	2.62	-40.93
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1	REAL250004726235	0	32	-1.0	-44.33	292.04	1.08	-43.25
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004726236	0	37	-1.0	-45.19	314.25	3.06	-42.13
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004726237	0	36	-1.0	-44.78	304.07	2.25	-42.53
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004726238	0	31	-1.0	-38.95	280.82	1.42	-37.53
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004726239	0	32	-1.0	-47.91	294.10	0.63	-47.28
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004726239	1	32	-1.0	-47.91	294.10	0.63	-47.28
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004726240	0	33	-1.0	-43.61	285.71	1.76	-41.85
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004726241	0	30	-1.0	-43.86	270.04	1.24	-42.62
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)=C1	REAL250004726242	0	33	-1.0	-47.83	299.56	1.54	-46.29
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726243	0	37	-1.0	-41.77	319.12	3.46	-38.31
CSC=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726244	0	28	-1.0	-43.22	273.74	0.73	-42.49
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004726245	0	37	-1.0	-43.17	321.66	3.39	-39.78
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004726246	0	33	-1.0	-43.46	285.11	1.82	-41.64
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004726247	0	32	-1.0	-49.58	292.91	0.96	-48.62
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)O1	REAL250004726248	0	33	-1.0	-45.37	300.76	1.76	-43.61
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726249	0	36	-1.0	-41.04	310.12	0.22	-40.82
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004726250	0	30	-1.0	-44.35	278.85	0.94	-43.41
CSC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726251	0	33	-1.0	-44.15	298.64	1.64	-42.51
CCC(SC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726252	0	33	-1.0	-40.81	299.98	1.68	-39.13
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004726253	0	34	-1.0	-46.03	292.35	1.21	-44.82
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)CCC1	REAL250004726254	0	34	-1.0	-45.35	292.38	2.38	-42.97
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726255	0	36	-1.0	-45.02	313.70	1.71	-43.31
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004726256	0	33	-1.0	-43.41	285.20	1.82	-41.59
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004726257	0	37	-1.0	-45.17	307.22	2.62	-42.55
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004726258	0	31	-1.0	-40.10	275.16	-1.05	-41.15
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004726259	0	36	-1.0	-44.05	303.63	2.28	-41.77
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004726260	0	36	-1.0	-45.27	306.96	1.30	-43.97
C#CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726261	0	34	-1.0	-42.18	308.36	2.67	-39.51
COCC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)CC1	REAL250004726262	0	34	-1.0	-47.07	299.06	1.04	-46.03
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004726263	0	29	-1.0	-43.97	270.71	-2.57	-46.54
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)O1	REAL250004726264	0	32	-1.0	-44.70	292.71	-1.83	-46.53
CC(C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C)=C1CCCC1	REAL250004726265	0	37	-1.0	-45.92	310.83	3.21	-42.71
C#CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726266	0	32	-1.0	-41.42	299.40	0.40	-41.02
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004726267	0	36	-1.0	-43.36	302.69	2.32	-41.04
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004726268	0	30	-1.0	-42.82	283.13	0.83	-41.99
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004726269	0	28	-1.0	-39.28	265.63	0.23	-39.05
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726270	0	38	-1.0	-44.33	308.67	1.98	-42.35
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004726271	0	32	-1.0	-44.41	284.53	-0.01	-44.42
CC#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726272	0	34	-1.0	-44.51	308.69	2.84	-41.67
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004726273	0	34	-1.0	-40.84	293.35	-0.42	-41.26
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004726274	0	34	-1.0	-43.54	291.72	2.26	-41.28
COC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)CCC1	REAL250004726275	0	34	-1.0	-43.41	292.69	0.05	-43.36
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726276	0	30	-1.0	-40.98	276.76	-2.50	-43.48
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726277	0	37	-1.0	-43.62	329.86	3.45	-40.17
COC(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726278	0	36	-1.0	-43.47	312.80	0.43	-43.04
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726279	0	38	-1.0	-42.24	310.67	2.31	-39.93
C=CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)CCC1	REAL250004726280	0	37	-1.0	-44.05	315.44	2.75	-41.30
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726281	0	31	-1.0	-43.62	286.86	1.89	-41.73
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004726282	0	33	-1.0	-42.29	288.92	1.87	-40.42
CCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726283	0	35	-1.0	-41.89	294.54	1.86	-40.03
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004726284	0	30	-1.0	-43.97	269.88	1.28	-42.69
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004726285	0	32	-1.0	-46.55	293.15	1.21	-45.34
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)=CO1	REAL250004726286	0	30	-1.0	-46.50	280.26	0.93	-45.57
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004726287	0	30	-1.0	-49.60	277.18	-0.74	-50.34
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004726288	0	34	-1.0	-40.55	293.00	-0.09	-40.64
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004726289	0	32	-1.0	-42.15	285.35	1.12	-41.03
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726290	0	33	-1.0	-41.43	296.36	1.22	-40.21
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004726291	0	37	-1.0	-46.02	306.71	3.02	-43.00
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004726292	0	30	-1.0	-43.97	278.83	0.77	-43.20
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004726293	0	32	-1.0	-42.54	294.29	-0.44	-42.98
COC(C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C)C(C)C	REAL250004726294	0	36	-1.0	-43.36	307.14	1.92	-41.44
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004726295	0	33	-1.0	-42.26	288.46	1.73	-40.53
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)=CO1	REAL250004726296	0	32	-1.0	-47.47	296.34	-1.87	-49.34
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004726297	0	30	-1.0	-43.97	269.98	1.28	-42.69
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004726298	0	37	-1.0	-44.28	310.14	2.98	-41.30
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726299	0	34	-1.0	-50.90	304.28	1.28	-49.62
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004726300	0	28	-1.0	-44.11	266.46	0.12	-43.99
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004726301	0	33	-1.0	-41.12	288.16	1.80	-39.32
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004726302	0	30	-1.0	-42.32	273.01	1.11	-41.21
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004726303	0	30	-1.0	-45.35	282.99	1.55	-43.80
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726304	0	38	-1.0	-42.68	319.75	2.66	-40.02
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004726305	0	29	-1.0	-37.92	269.57	-1.04	-38.96
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726306	0	36	-1.0	-44.97	300.64	1.10	-43.87
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004726307	0	26	-1.0	-45.41	262.06	-0.85	-46.26
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004726308	0	33	-1.0	-35.55	290.56	1.33	-34.22
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726309	0	36	-1.0	-42.62	301.12	0.07	-42.55
CCC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)C=CO1	REAL250004726310	0	33	-1.0	-45.95	297.84	1.69	-44.26
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004726311	0	34	-1.0	-51.65	299.99	2.19	-49.46
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004726312	0	29	-1.0	-41.30	272.24	0.86	-40.44
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726313	0	33	-1.0	-45.40	289.49	1.88	-43.52
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004726314	0	32	-1.0	-45.08	285.11	-0.67	-45.75
COC(C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C)C1CC1	REAL250004726315	0	34	-1.0	-44.08	300.26	1.66	-42.42
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004726316	0	32	-1.0	-42.91	292.39	1.05	-41.86
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004726317	0	32	-1.0	-39.44	288.14	1.21	-38.23
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004726318	0	34	-1.0	-42.41	292.33	-0.12	-42.53
CSC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)CC1	REAL250004726319	0	31	-1.0	-43.50	292.44	1.78	-41.72
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726320	0	38	-1.0	-42.13	316.88	2.54	-39.59
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004726321	0	36	-1.0	-43.45	299.78	2.04	-41.41
CC1=COC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)=C1C	REAL250004726322	0	33	-1.0	-47.00	297.31	1.46	-45.54
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004726323	0	27	-1.0	-42.77	262.40	-0.44	-43.21
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004726324	0	29	-1.0	-45.13	274.37	-1.76	-46.89
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726325	0	33	-1.0	-47.81	302.22	1.54	-46.27
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004726326	0	37	-1.0	-43.25	308.40	2.61	-40.64
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004726327	0	37	-1.0	-42.62	311.39	3.21	-39.41
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726328	0	33	-1.0	-44.15	291.28	2.04	-42.11
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004726329	0	27	-1.0	-42.15	261.60	0.76	-41.39
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004726330	0	38	-1.0	-42.13	320.15	2.66	-39.47
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004726331	0	26	-1.0	-47.24	260.60	-0.44	-47.68
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726332	0	32	-1.0	-46.97	298.67	1.40	-45.57
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726333	0	33	-1.0	-43.76	289.25	1.89	-41.87
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726334	0	33	-1.0	-42.63	287.27	1.42	-41.21
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004726335	0	31	-1.0	-43.27	293.19	1.97	-41.30
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004726336	0	34	-1.0	-44.08	302.79	2.85	-41.23
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)=N1	REAL250004726337	0	32	-1.0	-45.32	296.18	-0.92	-46.24
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726338	0	36	-1.0	-43.19	307.67	2.11	-41.08
CCC1CC1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726339	0	33	-1.0	-43.38	287.65	2.01	-41.37
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004726340	0	32	-1.0	-47.49	286.19	1.26	-46.23
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726341	0	32	-1.0	-37.95	291.39	-0.19	-38.14
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004726342	0	30	-1.0	-46.01	280.43	1.11	-44.90
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004726343	0	31	-1.0	-50.44	285.99	1.45	-48.99
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726344	0	36	-1.0	-44.93	309.20	1.35	-43.58
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004726345	0	30	-1.0	-53.05	279.48	-0.13	-53.18
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726346	0	36	-1.0	-43.91	312.88	2.82	-41.09
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004726347	0	26	-1.0	-43.39	261.77	-0.72	-44.11
CC1=NC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)=C(C)O1	REAL250004726348	0	32	-1.0	-48.15	292.85	-1.82	-49.97
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004726349	0	36	-1.0	-42.13	312.69	2.94	-39.19
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004726350	0	33	-1.0	-42.66	290.39	2.04	-40.62
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004726351	0	29	-1.0	-48.18	274.98	-1.61	-49.79
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004726352	0	30	-1.0	-44.98	274.73	1.72	-43.26
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726353	0	34	-1.0	-42.01	301.98	2.10	-39.91
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004726354	0	31	-1.0	-40.77	280.02	-0.90	-41.67
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004726355	0	33	-1.0	-42.35	299.32	1.90	-40.45
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004726356	0	36	-1.0	-44.06	301.95	2.27	-41.79
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004726357	0	36	-1.0	-47.32	323.43	2.67	-44.65
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004726358	0	37	-1.0	-45.34	312.30	3.04	-42.30
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004726359	0	31	-1.0	-48.52	288.14	-0.18	-48.70
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004726360	0	36	-1.0	-43.03	304.94	2.47	-40.56
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726361	0	33	-1.0	-53.31	297.92	0.55	-52.76
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)N(C)N=C1	REAL250004726362	0	33	-1.0	-41.72	292.93	1.04	-40.68
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004726363	0	29	-1.0	-38.49	277.56	0.96	-37.53
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004726364	0	35	-1.0	-44.23	294.83	2.60	-41.63
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004726365	0	37	-1.0	-43.14	307.30	3.01	-40.13
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004726366	0	31	-1.0	-44.41	281.05	2.07	-42.34
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004726367	0	30	-1.0	-42.79	279.21	1.46	-41.33
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004726368	0	31	-1.0	-44.12	283.47	1.90	-42.22
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004726369	0	30	-1.0	-47.84	272.99	1.38	-46.46
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726370	0	36	-1.0	-42.21	303.62	1.97	-40.24
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004726371	0	37	-1.0	-43.56	313.57	2.96	-40.60
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)=N1	REAL250004726372	0	33	-1.0	-53.29	300.79	0.73	-52.56
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004726373	0	27	-1.0	-42.10	257.01	0.62	-41.48
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004726374	0	37	-1.0	-44.30	316.99	3.09	-41.21
COC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)CC1	REAL250004726375	0	31	-1.0	-43.74	280.69	-0.50	-44.24
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004726376	0	32	-1.0	-40.87	285.02	0.83	-40.04
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004726377	0	33	-1.0	-51.56	300.12	0.57	-50.99
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004726378	0	33	-1.0	-39.59	288.61	1.72	-37.87
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004726379	0	33	-1.0	-43.36	301.93	1.89	-41.47
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004726380	0	30	-1.0	-46.85	274.23	1.64	-45.21
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004726381	0	37	-1.0	-44.65	318.27	3.35	-41.30
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004726382	0	32	-1.0	-44.99	284.87	-0.20	-45.19
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726383	0	38	-1.0	-43.75	314.24	2.27	-41.48
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004726384	0	34	-1.0	-43.89	291.26	2.42	-41.47
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004726385	0	37	-1.0	-44.41	306.77	2.95	-41.46
CC1=C(CC(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)OC=C1	REAL250004726386	0	33	-1.0	-44.99	299.40	1.58	-43.41
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004726387	0	36	-1.0	-43.08	302.31	2.16	-40.92
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004726388	0	30	-1.0	-49.88	285.67	0.47	-49.41
CCCC=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726389	0	33	-1.0	-43.94	294.26	1.97	-41.97
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004726390	0	29	-1.0	-52.96	276.02	0.40	-52.56
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726391	0	30	-1.0	-46.32	277.22	0.79	-45.53
COCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726392	0	34	-1.0	-43.28	301.53	-0.64	-43.92
COC1CC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)C1	REAL250004726393	0	34	-1.0	-45.58	298.17	0.07	-45.51
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004726394	0	29	-1.0	-38.05	264.43	0.60	-37.45
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004726395	0	29	-1.0	-42.13	270.38	-3.58	-45.71
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726396	0	34	0.0	-42.00	302.38	2.86	-39.14
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726396	1	34	0.0	-42.00	302.38	2.86	-39.14
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004726397	0	32	-1.0	-43.60	284.26	-0.03	-43.63
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004726398	0	34	-1.0	-43.30	292.35	2.44	-40.86
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004726399	0	34	-1.0	-43.23	297.07	2.50	-40.73
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726400	0	33	-1.0	-45.95	300.07	0.71	-45.24
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726401	0	29	-1.0	-40.56	272.10	0.17	-40.39
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726402	0	32	-1.0	-40.78	293.59	0.90	-39.88
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004726403	0	30	-1.0	-48.67	276.33	1.10	-47.57
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004726404	0	37	-1.0	-45.78	307.56	2.93	-42.85
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726405	0	36	-1.0	-46.21	306.39	1.28	-44.93
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004726406	0	37	-1.0	-43.58	317.34	3.29	-40.29
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004726407	0	37	-1.0	-44.65	319.73	3.40	-41.25
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004726408	0	37	-1.0	-44.94	311.62	2.87	-42.07
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726409	0	36	-1.0	-41.51	309.80	1.56	-39.95
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004726410	0	28	-1.0	-48.26	266.49	-0.78	-49.04
COCC=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726411	0	31	-1.0	-44.96	285.03	-0.53	-45.49
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004726412	0	28	-1.0	-39.40	279.16	0.63	-38.77
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726413	0	29	-1.0	-48.68	271.34	0.01	-48.67
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004726414	0	37	-1.0	-43.93	315.14	3.41	-40.52
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004726415	0	28	-1.0	-46.67	269.29	-2.21	-48.88
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)O1	REAL250004726416	0	32	-1.0	-45.48	295.51	-1.59	-47.07
CC1=COC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)=C1	REAL250004726417	0	30	-1.0	-46.52	279.94	0.80	-45.72
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004726418	0	30	-1.0	-44.06	274.74	0.17	-43.89
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726419	0	38	-1.0	-41.91	314.11	3.15	-38.76
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004726420	0	35	-1.0	-46.02	313.44	3.56	-42.46
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004726421	0	37	-1.0	-42.70	306.27	2.86	-39.84
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004726422	0	37	-1.0	-42.73	321.39	3.64	-39.09
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726423	0	36	-1.0	-40.28	299.94	2.11	-38.17
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004726424	0	31	-1.0	-45.37	283.02	0.95	-44.42
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004726425	0	34	-1.0	-46.06	296.63	0.99	-45.07
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)CC1	REAL250004726426	0	37	-1.0	-42.73	312.62	2.82	-39.91
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004726427	0	37	-1.0	-44.23	310.02	3.02	-41.21
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004726428	0	34	-1.0	-43.95	294.51	2.79	-41.16
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004726429	0	37	-1.0	-43.89	310.33	2.77	-41.12
C#CCSCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726430	0	29	-1.0	-44.31	288.39	1.67	-42.64
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004726431	0	28	-1.0	-52.66	267.09	-0.49	-53.15
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004726432	0	33	-1.0	-45.21	294.44	1.54	-43.67
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004726433	0	29	-1.0	-42.30	273.08	0.21	-42.09
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004726434	0	34	-1.0	-45.83	293.95	2.39	-43.44
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004726435	0	37	-1.0	-42.97	310.05	3.00	-39.97
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004726436	0	34	-1.0	-43.32	293.54	2.12	-41.20
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)=NO1	REAL250004726437	0	32	-1.0	-49.55	294.25	1.00	-48.55
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)=C1	REAL250004726438	0	32	-1.0	-43.79	295.02	0.99	-42.80
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726439	0	36	-1.0	-41.43	310.26	2.43	-39.00
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004726440	0	27	-1.0	-41.06	264.47	0.23	-40.83
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004726441	0	34	-1.0	-43.18	294.98	2.08	-41.10
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004726442	0	32	-1.0	-54.50	294.13	-0.64	-55.14
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726443	0	33	-1.0	-43.90	297.70	-1.86	-45.76
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004726444	0	37	-1.0	-43.58	304.38	2.81	-40.77
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004726445	0	36	-1.0	-42.27	307.54	2.51	-39.76
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004726446	0	30	-1.0	-42.57	271.36	1.20	-41.37
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726447	0	32	-1.0	-43.13	294.91	0.80	-42.33
COC1(CC(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)CC1	REAL250004726448	0	34	-1.0	-46.36	298.64	1.48	-44.88
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004726449	0	30	-1.0	-45.62	277.13	1.41	-44.21
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004726450	0	32	-1.0	-38.30	283.51	1.10	-37.20
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004726451	0	32	-1.0	-45.61	284.15	1.08	-44.53
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004726452	0	33	-1.0	-44.99	292.52	1.98	-43.01
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004726453	0	36	-1.0	-42.18	315.54	2.60	-39.58
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004726454	0	28	-1.0	-38.98	269.60	1.03	-37.95
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CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728615	0	27	-1.0	-49.43	261.42	0.09	-49.34
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CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728627	0	30	-1.0	-50.43	274.70	0.12	-50.31
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COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728630	0	31	-1.0	-53.96	290.15	-0.93	-54.89
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CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1C	REAL250004728637	0	33	-1.0	-51.98	290.40	2.68	-49.30
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CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728639	0	38	-1.0	-47.17	317.42	3.18	-43.99
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728640	0	32	-1.0	-47.11	274.43	1.64	-45.47
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728641	0	35	-1.0	-47.15	305.90	2.18	-44.97
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728642	0	30	-1.0	-54.51	280.72	-2.61	-57.12
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CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728645	0	31	-1.0	-47.51	285.99	-0.24	-47.75
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728646	0	28	-1.0	-43.70	263.90	0.12	-43.58
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728647	0	31	-1.0	-43.55	282.71	0.81	-42.74
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728648	0	30	-1.0	-46.40	279.14	-2.41	-48.81
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CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C(C)O1	REAL250004728652	0	33	-1.0	-54.03	305.25	1.60	-52.43
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COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004728654	0	31	-1.0	-53.02	295.52	-0.76	-53.78
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728655	0	30	-1.0	-48.46	279.95	2.21	-46.25
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CC(CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)CC(C)(C)C	REAL250004728657	0	41	-1.0	-47.51	325.85	2.63	-44.88
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C(C)N1C	REAL250004728658	0	34	-1.0	-58.18	301.89	1.95	-56.23
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CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728661	0	29	-1.0	-47.12	278.62	0.21	-46.91
O=C(COC1CCCC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728662	0	34	-1.0	-50.47	299.40	1.47	-49.00
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728663	0	33	-1.0	-46.12	299.43	-1.60	-47.72
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CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728665	0	30	-1.0	-48.31	275.97	-0.94	-49.25
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728666	0	30	-1.0	-48.87	282.70	1.03	-47.84
CCCCSCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728667	0	33	-1.0	-48.08	307.43	1.98	-46.10
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CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728672	0	32	-1.0	-48.41	297.05	0.83	-47.58
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728673	0	36	-1.0	-45.35	317.31	-1.19	-46.54
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728674	0	32	-1.0	-47.38	300.10	0.95	-46.43
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC1(Cl)Cl	REAL250004728675	0	24	-1.0	-44.83	263.41	0.88	-43.95
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)S1	REAL250004728676	0	30	-1.0	-51.02	292.02	1.98	-49.04
CCCCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728677	0	41	-1.0	-47.26	348.90	3.75	-43.51
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728678	0	31	-1.0	-57.78	284.85	2.04	-55.74
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728679	0	38	-1.0	-47.12	327.40	2.97	-44.15
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004728680	0	33	-1.0	-46.11	300.87	-0.38	-46.49
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728681	0	30	-1.0	-48.29	285.93	1.20	-47.09
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004728682	0	31	-1.0	-49.59	277.48	1.82	-47.77
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CC=N1	REAL250004728683	0	30	-1.0	-48.96	284.88	-1.83	-50.79
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=CC=NC(Cl)=C1	REAL250004728684	0	26	-1.0	-45.24	269.55	0.10	-45.14
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CN1	REAL250004728685	0	29	-1.0	-60.37	281.05	-4.04	-64.41
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728686	0	35	-1.0	-50.05	300.24	2.99	-47.06
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728687	0	31	-1.0	-51.16	275.33	1.67	-49.49
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004728688	0	30	-1.0	-47.38	278.39	0.20	-47.18
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=N1	REAL250004728689	0	33	-1.0	-49.76	304.13	0.65	-49.11
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728690	0	29	-1.0	-47.72	286.10	-0.02	-47.74
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728691	0	33	-1.0	-50.86	291.18	0.78	-50.08
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728692	0	36	-1.0	-50.64	316.31	1.60	-49.04
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728693	0	33	-1.0	-49.30	292.42	1.92	-47.38
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)S1	REAL250004728694	0	30	-1.0	-48.44	292.00	1.97	-46.47
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)SC=C1	REAL250004728695	0	30	-1.0	-50.65	286.09	1.79	-48.86
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728696	0	26	-1.0	-62.38	261.43	-3.88	-66.26
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728697	0	34	-1.0	-50.78	306.14	1.72	-49.06
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004728698	0	33	-1.0	-47.18	287.77	1.90	-45.28
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728699	0	39	-1.0	-48.37	316.72	2.81	-45.56
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728700	0	30	-1.0	-50.14	274.75	0.16	-49.98
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728701	0	37	-1.0	-47.21	318.32	3.35	-43.86
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)S1	REAL250004728702	0	29	-1.0	-49.22	287.11	-0.01	-49.23
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728703	0	31	-1.0	-49.43	288.79	0.79	-48.64
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C(=O)N1	REAL250004728704	0	30	-1.0	-66.56	281.71	-0.71	-67.27
COCCOCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728705	0	34	-1.0	-47.62	309.06	-1.62	-49.24
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CNC(=O)C1	REAL250004728706	0	28	-1.0	-44.57	260.42	-3.35	-47.92
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728707	0	30	-1.0	-49.76	275.98	0.22	-49.54
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728708	0	36	-1.0	-50.31	317.70	1.69	-48.62
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728709	0	36	-1.0	-49.55	315.04	1.52	-48.03
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728710	0	33	-1.0	-46.91	296.58	-0.31	-47.22
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728711	0	34	-1.0	-49.98	309.01	1.47	-48.51
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)S1	REAL250004728712	0	26	-1.0	-49.63	265.62	-0.77	-50.40
O=C(C=CC1=CSC=N1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728713	0	27	-1.0	-53.49	276.27	-0.25	-53.74
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728714	0	30	-1.0	-50.35	269.51	-0.16	-50.51
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728715	0	27	-1.0	-46.62	256.46	-0.39	-47.01
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1(C(F)(F)F)CC1	REAL250004728716	0	27	-1.0	-45.74	265.50	1.14	-44.60
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=N1	REAL250004728717	0	30	-1.0	-51.01	282.73	-0.15	-51.16
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728718	0	33	-1.0	-47.53	300.20	1.03	-46.50
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004728719	0	33	-1.0	-49.36	301.32	2.72	-46.64
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728720	0	32	-1.0	-49.03	274.56	0.76	-48.27
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCCCCC1	REAL250004728721	0	36	-1.0	-48.68	292.84	2.03	-46.65
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728722	0	30	-1.0	-49.37	272.72	-0.29	-49.66
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=CC=CC(F)=C1F	REAL250004728723	0	27	-1.0	-54.68	268.38	1.60	-53.08
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCOCC1	REAL250004728724	0	34	-1.0	-47.62	286.90	-0.39	-48.01
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004728725	0	39	-1.0	-47.98	320.59	2.95	-45.03
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728726	0	35	-1.0	-47.10	297.86	1.87	-45.23
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728727	0	38	-1.0	-47.20	315.01	2.37	-44.83
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004728728	0	30	-1.0	-56.38	283.47	2.22	-54.16
O=C(CCN1CCCC1=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728729	0	34	-1.0	-54.40	305.96	0.12	-54.28
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCCOC1	REAL250004728730	0	31	-1.0	-46.66	273.06	-0.78	-47.44
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=CSC=N1	REAL250004728731	0	23	-1.0	-54.31	243.22	-1.73	-56.04
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728732	0	37	-1.0	-49.31	304.74	2.64	-46.67
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728733	0	30	-1.0	-50.52	270.91	1.26	-49.26
O=C(CCCN1C=CC=N1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728734	0	33	-1.0	-54.28	303.81	0.84	-53.44
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=CO1	REAL250004728735	0	26	-1.0	-53.15	254.34	-3.27	-56.42
COC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)SC=C1	REAL250004728736	0	28	-1.0	-58.66	276.91	0.71	-57.95
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250004728737	0	33	-1.0	-49.77	282.29	1.46	-48.31
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1=O	REAL250004728738	0	30	-1.0	-69.39	280.48	0.60	-68.79
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=COC=N1	REAL250004728739	0	23	-1.0	-53.00	234.77	-4.13	-57.13
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728740	0	31	-1.0	-50.30	291.54	-3.19	-53.49
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728741	0	34	-1.0	-48.72	295.80	2.28	-46.44
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728742	0	38	-1.0	-47.65	318.13	2.31	-45.34
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C(C)C	REAL250004728743	0	38	-1.0	-47.81	308.11	2.07	-45.74
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728744	0	30	-1.0	-45.65	273.29	-1.16	-46.81
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728745	0	28	-1.0	-49.78	267.38	0.00	-49.78
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CC=C1F	REAL250004728746	0	30	-1.0	-46.95	284.21	2.17	-44.78
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728747	0	35	-1.0	-49.92	307.94	0.57	-49.35
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728748	0	30	-1.0	-51.90	280.07	-0.26	-52.16
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004728749	0	28	-1.0	-49.92	283.31	0.53	-49.39
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=N1	REAL250004728750	0	30	-1.0	-51.06	283.45	0.01	-51.05
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=N1	REAL250004728751	0	29	-1.0	-44.04	279.55	-3.85	-47.89
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728752	0	33	-1.0	-49.63	297.48	1.00	-48.63
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004728753	0	34	-1.0	-46.93	300.40	-0.94	-47.87
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728754	0	34	-1.0	-46.95	290.82	-0.05	-47.00
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728755	0	29	-1.0	-49.47	285.62	-0.11	-49.58
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728756	0	30	-1.0	-45.73	283.05	0.87	-44.86
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728757	0	36	-1.0	-57.76	322.50	-0.98	-58.74
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2=CC=CC=C21	REAL250004728758	0	31	-1.0	-50.50	285.17	2.60	-47.90
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004728759	0	36	-1.0	-49.36	296.39	2.05	-47.31
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728760	0	30	-1.0	-47.36	273.01	1.40	-45.96
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=CO1	REAL250004728761	0	32	-1.0	-54.14	294.25	-1.89	-56.03
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728762	0	41	-1.0	-48.32	337.38	3.26	-45.06
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728763	0	32	-1.0	-47.47	274.47	0.93	-46.54
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCSCC1	REAL250004728764	0	31	-1.0	-45.93	281.46	1.36	-44.57
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004728765	0	33	-1.0	-58.39	301.37	0.47	-57.92
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004728766	0	39	-1.0	-48.30	313.56	2.74	-45.56
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C(C)(C)C	REAL250004728767	0	35	-1.0	-46.65	286.37	1.30	-45.35
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728768	0	39	-1.0	-49.42	322.13	3.04	-46.38
O=C(CCC1CCCCO1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728769	0	37	-1.0	-48.98	315.91	0.98	-48.00
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728770	0	37	-1.0	-51.11	316.22	2.11	-49.00
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728771	0	30	-1.0	-51.26	266.35	-0.40	-51.66
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2CCC1O2	REAL250004728772	0	32	-1.0	-46.07	273.54	-0.60	-46.67
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728773	0	32	-1.0	-48.13	280.08	1.13	-47.00
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=NN1C	REAL250004728774	0	29	-1.0	-54.16	273.44	-1.83	-55.99
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1=CC=CS1	REAL250004728775	0	30	-1.0	-48.21	288.78	1.78	-46.43
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728776	0	35	-1.0	-47.72	296.64	1.53	-46.19
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC=CC1	REAL250004728777	0	28	-1.0	-48.23	255.42	0.85	-47.38
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1=CSC=C1	REAL250004728778	0	30	-1.0	-47.86	287.90	1.61	-46.25
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=CO1	REAL250004728779	0	29	-1.0	-53.68	274.25	-2.52	-56.20
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728780	0	37	-1.0	-49.41	317.02	2.97	-46.44
CSCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728781	0	33	-1.0	-46.61	307.64	1.86	-44.75
O=C(CC1CCOC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728782	0	31	-1.0	-47.71	274.12	-0.88	-48.59
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004728783	0	36	-1.0	-49.30	296.38	2.06	-47.24
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCCCCCC1	REAL250004728784	0	39	-1.0	-49.55	303.40	2.49	-47.06
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1=CC=CO1	REAL250004728785	0	30	-1.0	-50.89	280.74	1.24	-49.65
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004728786	0	30	-1.0	-49.00	285.33	2.20	-46.80
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728787	0	30	-1.0	-48.09	267.80	1.14	-46.95
CC1CCC(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004728788	0	37	-1.0	-49.79	319.06	0.94	-48.85
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728789	0	35	-1.0	-46.07	287.32	1.45	-44.62
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728790	0	41	-1.0	-47.89	344.57	3.47	-44.42
O=C(CCC1CCOCC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728791	0	37	-1.0	-48.18	313.21	0.65	-47.53
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004728792	0	33	-1.0	-52.23	302.64	2.08	-50.15
O=C(CCCC1CCCC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728793	0	39	-1.0	-47.57	327.11	3.23	-44.34
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728794	0	29	-1.0	-48.82	268.72	0.37	-48.45
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728795	0	41	-1.0	-46.84	340.86	3.43	-43.41
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCCC1	REAL250004728796	0	36	-1.0	-48.80	301.31	2.24	-46.56
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C(F)=C1	REAL250004728797	0	30	-1.0	-55.79	283.47	2.22	-53.57
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004728798	0	30	-1.0	-50.55	272.94	1.04	-49.51
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728799	0	27	-1.0	-50.52	265.57	1.00	-49.52
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)S1	REAL250004728800	0	25	-1.0	-44.36	270.32	0.97	-43.39
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004728801	0	30	-1.0	-53.23	279.74	0.87	-52.36
O=C(CCC1CCC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728802	0	33	-1.0	-47.64	289.63	1.92	-45.72
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728803	0	34	-1.0	-48.99	309.83	0.45	-48.54
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=COCC1	REAL250004728804	0	26	-1.0	-49.88	247.66	-1.06	-50.94
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728805	0	26	-1.0	-42.52	259.54	0.24	-42.28
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004728806	0	30	-1.0	-47.73	270.38	1.20	-46.53
O=C(CC1CCCCCC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728807	0	39	-1.0	-48.54	311.00	2.74	-45.80
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1=CN(C)N=C1	REAL250004728808	0	33	-1.0	-52.58	301.66	0.39	-52.19
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728809	0	41	-1.0	-49.04	339.06	3.09	-45.95
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728810	0	30	-1.0	-48.47	282.05	0.82	-47.65
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728811	0	38	-1.0	-49.27	309.00	2.03	-47.24
O=C(CCC1CCCOC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728812	0	37	-1.0	-47.24	313.13	0.66	-46.58
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728813	0	29	-1.0	-54.88	269.40	0.25	-54.63
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004728814	0	33	-1.0	-50.68	283.64	1.37	-49.31
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1(C)C	REAL250004728815	0	36	-1.0	-49.05	302.10	2.65	-46.40
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728816	0	30	-1.0	-45.58	275.43	-0.89	-46.47
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728817	0	34	-1.0	-48.58	295.33	-0.14	-48.72
N#CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004728818	0	25	-1.0	-47.49	269.64	0.77	-46.72
COC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004728819	0	28	-1.0	-49.99	279.21	-0.28	-50.27
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004728820	0	30	-1.0	-49.68	265.14	0.90	-48.78
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728821	0	30	-1.0	-47.27	275.71	1.18	-46.09
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728822	0	41	-1.0	-47.11	344.97	3.47	-43.64
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004728823	0	33	-1.0	-48.05	303.98	1.80	-46.25
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004728824	0	30	-1.0	-52.95	285.54	-1.91	-54.86
O=C(COC1CCOC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728825	0	32	-1.0	-53.03	289.91	-1.14	-54.17
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC12CCCC2	REAL250004728826	0	34	-1.0	-50.24	292.89	2.38	-47.86
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC(F)(F)C1	REAL250004728827	0	27	-1.0	-43.46	259.88	0.52	-42.94
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004728828	0	33	-1.0	-51.01	294.28	1.81	-49.20
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728829	0	38	-1.0	-50.66	306.43	1.71	-48.95
COCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004728830	0	37	-1.0	-50.55	317.52	0.41	-50.14
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=CCCC1	REAL250004728831	0	28	-1.0	-51.39	257.94	0.95	-50.44
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004728832	0	28	-1.0	-56.96	266.70	0.97	-55.99
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728833	0	28	-1.0	-51.24	259.06	1.08	-50.16
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728834	0	34	-1.0	-51.43	294.00	1.00	-50.43
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCO1	REAL250004728835	0	31	-1.0	-51.48	274.61	-0.76	-52.24
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)COC1	REAL250004728836	0	31	-1.0	-50.18	275.09	-1.01	-51.19
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728837	0	33	-1.0	-48.29	291.07	-0.44	-48.73
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728838	0	33	-1.0	-47.42	298.16	1.22	-46.20
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728839	0	29	-1.0	-48.63	274.73	0.27	-48.36
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004728840	0	39	-1.0	-48.85	316.06	2.51	-46.34
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728841	0	33	-1.0	-51.13	291.49	2.85	-48.28
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCNC(=O)C1	REAL250004728842	0	31	-1.0	-48.50	278.91	-2.38	-50.88
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004728843	0	31	-1.0	-44.80	292.89	-1.54	-46.34
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728844	0	29	-1.0	-48.61	268.78	0.32	-48.29
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728845	0	33	-1.0	-49.12	284.07	1.72	-47.40
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC12CCC2	REAL250004728846	0	31	-1.0	-50.14	277.72	1.79	-48.35
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728847	0	35	-1.0	-47.82	290.49	1.62	-46.20
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=CN=CC(F)=C1	REAL250004728848	0	26	-1.0	-44.74	258.91	-0.26	-45.00
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004728849	0	36	-1.0	-51.35	305.34	2.12	-49.23
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)CC	REAL250004728850	0	33	-1.0	-49.09	289.67	1.87	-47.22
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004728851	0	29	-1.0	-49.57	273.94	0.31	-49.26
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004728852	0	36	-1.0	-48.05	303.65	2.34	-45.71
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004728853	0	34	-1.0	-50.43	295.20	2.32	-48.11
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004728854	0	33	-1.0	-50.53	284.14	1.53	-49.00
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCSC1	REAL250004728855	0	28	-1.0	-44.05	262.74	0.67	-43.38
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728856	0	29	-1.0	-51.39	275.29	0.27	-51.12
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728856	1	29	-1.0	-52.92	275.93	-0.12	-53.04
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004728857	0	30	-1.0	-48.66	266.36	0.95	-47.71
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004728858	0	30	-1.0	-53.47	281.46	0.78	-52.69
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728859	0	32	-1.0	-45.55	291.71	0.39	-45.16
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728860	0	34	-1.0	-47.13	300.94	2.71	-44.42
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728861	0	25	-1.0	-48.59	255.56	-0.01	-48.60
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004728862	0	34	-1.0	-52.22	298.17	1.27	-50.95
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250004728863	0	36	-1.0	-48.74	296.66	2.74	-46.00
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004728864	0	39	-1.0	-49.18	314.85	2.83	-46.35
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1F	REAL250004728865	0	30	-1.0	-56.94	282.37	2.18	-54.76
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728866	0	32	-1.0	-54.80	287.55	0.97	-53.83
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C(C1CC1)C1CC1	REAL250004728867	0	34	-1.0	-47.54	298.05	3.10	-44.44
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728868	0	30	-1.0	-48.92	267.01	1.06	-47.86
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=C1	REAL250004728869	0	29	-1.0	-55.16	274.80	0.21	-54.95
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004728870	0	30	-1.0	-50.70	282.56	1.02	-49.68
CCCC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C(C)C	REAL250004728871	0	38	-1.0	-47.43	312.08	2.96	-44.47
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728872	0	34	-1.0	-52.66	302.12	2.79	-49.87
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728873	0	30	-1.0	-55.50	282.53	-0.57	-56.07
CN(CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C(=O)C1CC1	REAL250004728874	0	34	-1.0	-57.06	308.23	0.65	-56.41
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728875	0	38	-1.0	-47.71	317.65	3.15	-44.56
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCCC1	REAL250004728876	0	39	-1.0	-46.98	307.68	2.57	-44.41
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1SCCS1	REAL250004728877	0	26	-1.0	-50.52	264.76	0.81	-49.71
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728878	0	33	-1.0	-46.19	291.94	-0.53	-46.72
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCOCC1	REAL250004728879	0	37	-1.0	-47.61	307.31	0.40	-47.21
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728880	0	27	-1.0	-49.64	260.64	0.19	-49.45
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004728881	0	33	-1.0	-47.91	304.83	1.72	-46.19
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728882	0	30	-1.0	-49.76	280.46	0.88	-48.88
COCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004728883	0	34	-1.0	-49.84	306.46	0.11	-49.73
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=N1	REAL250004728884	0	32	-1.0	-52.63	299.94	-0.74	-53.37
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728885	0	30	-1.0	-45.69	279.96	2.20	-43.49
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728886	0	30	-1.0	-45.98	281.80	0.94	-45.04
CC1(OCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004728887	0	34	-1.0	-51.24	297.08	1.23	-50.01
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCCCO1	REAL250004728888	0	31	-1.0	-51.57	274.13	0.46	-51.11
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004728889	0	31	-1.0	-50.95	274.19	1.63	-49.32
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004728890	0	28	-1.0	-46.72	278.57	-3.79	-50.51
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728891	0	33	-1.0	-50.44	295.52	0.97	-49.47
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C(C)S1	REAL250004728892	0	29	-1.0	-54.75	282.21	-0.21	-54.96
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728893	0	30	-1.0	-48.90	267.00	1.07	-47.83
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)SC=N1	REAL250004728894	0	29	-1.0	-48.63	282.16	-0.14	-48.77
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CCC(CC1)C2	REAL250004728895	0	34	-1.0	-51.11	288.51	1.89	-49.22
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCCCS1	REAL250004728896	0	31	-1.0	-51.25	282.84	1.36	-49.89
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)COC1	REAL250004728897	0	28	-1.0	-45.23	257.13	-1.81	-47.04
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728898	0	33	-1.0	-49.64	283.69	1.56	-48.08
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728899	0	41	-1.0	-47.07	341.70	3.35	-43.72
COCCCOCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728900	0	34	-1.0	-51.28	309.65	-0.71	-51.99
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728901	0	41	-1.0	-47.05	338.92	3.96	-43.09
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=CC=CC(Cl)=N1	REAL250004728902	0	26	-1.0	-52.52	270.24	-0.02	-52.54
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1=O	REAL250004728903	0	35	-1.0	-47.50	304.40	1.39	-46.11
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728904	0	33	-1.0	-50.67	288.78	0.55	-50.12
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728905	0	36	-1.0	-47.46	313.75	0.20	-47.26
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CCCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)CCC	REAL250004728909	0	39	-1.0	-49.29	332.67	3.42	-45.87
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728910	0	35	-1.0	-48.73	303.70	1.21	-47.52
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CSC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728912	0	33	-1.0	-48.85	302.38	1.62	-47.23
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728913	0	31	-1.0	-47.40	290.18	1.92	-45.48
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004728914	0	31	-1.0	-52.57	280.96	0.28	-52.29
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C(C)=N1	REAL250004728915	0	31	-1.0	-44.60	285.74	0.08	-44.52
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)OC=N1	REAL250004728916	0	26	-1.0	-49.17	252.61	-3.32	-52.49
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004728917	0	29	-1.0	-49.85	274.61	-2.58	-52.43
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CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728919	0	33	-1.0	-52.13	301.54	0.47	-51.66
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728920	0	23	-1.0	-41.71	251.73	0.23	-41.48
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CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004728922	0	39	-1.0	-49.47	316.04	2.50	-46.97
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728923	0	31	-1.0	-44.51	289.94	-2.94	-47.45
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)=C1CCCC1	REAL250004728924	0	34	-1.0	-52.07	292.38	2.42	-49.65
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CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCO1	REAL250004728930	0	34	-1.0	-47.67	288.19	-0.13	-47.80
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004728931	0	33	-1.0	-48.82	284.48	1.57	-47.25
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CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728934	0	35	-1.0	-49.84	290.50	1.24	-48.60
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CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728938	0	31	-1.0	-49.80	290.51	2.10	-47.70
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCOC1	REAL250004728939	0	31	-1.0	-46.06	273.42	-1.14	-47.20
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CCC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)[NH+](CC)CC	REAL250004728943	0	41	0.0	-36.32	321.64	2.11	-34.21
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004728944	0	31	-1.0	-48.79	275.28	-0.85	-49.64
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CO1	REAL250004728945	0	28	-1.0	-53.13	278.42	-3.82	-56.95
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728946	0	27	-1.0	-45.66	258.58	-3.24	-48.90
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCCCC1	REAL250004728947	0	39	-1.0	-46.60	297.81	2.96	-43.64
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CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=NN1C	REAL250004728949	0	33	-1.0	-58.95	302.74	0.34	-58.61
CN1CCOCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728950	0	33	-1.0	-47.88	286.54	-3.24	-51.12
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCOC1	REAL250004728951	0	34	-1.0	-51.53	288.12	-0.25	-51.78
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CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004728954	0	36	-1.0	-48.98	304.12	2.11	-46.87
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=N1	REAL250004728955	0	33	-1.0	-50.51	304.95	0.77	-49.74
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728956	0	33	-1.0	-48.73	294.62	-0.31	-49.04
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C[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1=CC=CC=C1	REAL250004728958	0	33	-1.0	-49.38	296.81	2.59	-46.79
CCC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCO1	REAL250004728959	0	37	-1.0	-48.35	315.09	0.79	-47.56
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728960	0	35	-1.0	-47.98	292.65	1.57	-46.41
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728961	0	36	-1.0	-49.04	317.21	0.62	-48.42
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COC1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004728964	0	34	-1.0	-50.99	293.10	-0.00	-50.99
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728965	0	34	-1.0	-51.04	286.26	0.73	-50.31
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728966	0	28	-1.0	-48.59	268.68	1.14	-47.45
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728967	0	37	-1.0	-57.12	315.89	1.29	-55.83
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CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004728969	0	30	-1.0	-47.55	271.09	1.08	-46.47
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CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728971	0	32	-1.0	-47.20	276.36	1.11	-46.09
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCCC1	REAL250004728972	0	36	-1.0	-49.57	295.41	1.95	-47.62
COC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004728973	0	37	-1.0	-52.47	307.99	0.45	-52.02
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CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=N1	REAL250004728975	0	33	-1.0	-51.01	302.08	0.53	-50.48
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CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004728977	0	31	-1.0	-48.39	286.55	-1.12	-49.51
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CO1	REAL250004728978	0	27	-1.0	-51.95	262.17	0.18	-51.77
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CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004728981	0	39	-1.0	-48.56	321.13	2.88	-45.68
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728982	0	36	-1.0	-48.97	295.90	1.98	-46.99
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=NN1C	REAL250004728983	0	31	-1.0	-56.06	285.11	-2.55	-58.61
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CO1	REAL250004728984	0	31	-1.0	-45.71	274.80	-0.84	-46.55
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728985	0	29	-1.0	-45.73	262.38	0.48	-45.25
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COC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C(C)C	REAL250004728990	0	33	-1.0	-49.98	286.69	0.93	-49.05
CN1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1=O	REAL250004728991	0	31	-1.0	-52.86	282.57	-1.05	-53.91
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCCC1	REAL250004728992	0	37	-1.0	-49.09	306.44	0.65	-48.44
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728993	0	36	-1.0	-50.00	298.61	1.96	-48.04
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004728994	0	37	-1.0	-52.90	308.40	1.56	-51.34
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CNC(=O)C1	REAL250004728996	0	31	-1.0	-51.56	279.87	-2.82	-54.38
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CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729002	0	31	-1.0	-56.13	285.99	0.54	-55.59
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729003	0	37	-1.0	-59.19	319.26	1.44	-57.75
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729004	0	36	-1.0	-48.42	297.37	2.10	-46.32
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1=CC=CC=C1	REAL250004729005	0	33	-1.0	-49.34	296.85	2.58	-46.76
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CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004729011	0	34	-1.0	-50.02	288.29	1.38	-48.64
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CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729013	0	39	-1.0	-48.29	310.05	2.66	-45.63
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CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729016	0	35	-1.0	-48.11	301.57	1.91	-46.20
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O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCCOCC1	REAL250004729018	0	34	-1.0	-47.41	284.65	-0.27	-47.68
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729019	0	33	-1.0	-50.41	282.46	0.35	-50.06
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CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004729021	0	29	-1.0	-54.28	284.33	-0.26	-54.54
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=C(C#N)O1	REAL250004729022	0	28	-1.0	-42.72	280.53	0.71	-42.01
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729023	0	30	-1.0	-39.97	272.38	0.58	-39.39
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729024	0	33	-1.0	-47.86	282.94	-0.67	-48.53
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCC(F)(F)C1	REAL250004729025	0	30	-1.0	-48.64	275.81	1.12	-47.52
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)[NH+](C)C	REAL250004729026	0	38	0.0	-41.47	299.63	1.36	-40.11
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)N(C)C	REAL250004729026	1	37	-1.0	-46.54	301.55	-0.58	-47.12
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=CO1	REAL250004729027	0	30	-1.0	-51.56	279.74	0.93	-50.63
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O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729029	0	31	-1.0	-49.27	290.30	-0.77	-50.04
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=CN1C	REAL250004729030	0	31	-1.0	-57.52	281.88	1.44	-56.08
CC1COCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729031	0	34	-1.0	-48.32	289.69	-0.24	-48.56
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=NS1	REAL250004729032	0	26	-1.0	-53.27	264.45	-0.38	-53.65
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=CO1	REAL250004729033	0	33	-1.0	-52.21	299.74	1.57	-50.64
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004729034	0	32	-1.0	-49.51	295.43	1.08	-48.43
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=CC=C(Cl)N=C1	REAL250004729035	0	26	-1.0	-44.08	269.35	0.10	-43.98
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=COC(C2CC2)=N1	REAL250004729036	0	30	-1.0	-53.31	288.22	-1.82	-55.13
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004729037	0	31	-1.0	-48.00	289.07	1.42	-46.58
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004729038	0	29	-1.0	-46.17	285.90	0.04	-46.13
O=C(CCOCC(F)F)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729039	0	30	-1.0	-48.16	288.45	-0.57	-48.73
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729040	0	35	-1.0	-45.34	306.72	1.39	-43.95
O=C(CCC(F)F)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729041	0	26	-1.0	-46.42	254.06	0.11	-46.31
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729042	0	30	-1.0	-51.01	271.31	1.13	-49.88
O=C(CC1OCCCO1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729043	0	32	-1.0	-49.56	285.21	-0.51	-50.07
O=C(CC1OCCO1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729044	0	29	-1.0	-50.25	267.02	-1.43	-51.68
COC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004729045	0	31	-1.0	-50.19	285.01	0.71	-49.48
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CC=N1	REAL250004729046	0	29	-1.0	-48.20	274.29	0.30	-47.90
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C(F)F	REAL250004729047	0	29	-1.0	-44.76	269.96	0.46	-44.30
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1C#N	REAL250004729048	0	28	-1.0	-49.41	280.30	-0.75	-50.16
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250004729049	0	34	-1.0	-49.24	289.53	-0.12	-49.36
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004729050	0	32	-1.0	-56.39	298.60	2.29	-54.10
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729051	0	36	-1.0	-48.86	307.03	1.82	-47.04
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004729052	0	29	-1.0	-47.90	280.39	-3.81	-51.71
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729053	0	31	-1.0	-47.70	274.40	-0.79	-48.49
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=C(Cl)OC=C1	REAL250004729054	0	24	-1.0	-49.86	254.93	-0.05	-49.91
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004729055	0	28	-1.0	-48.63	274.34	1.03	-47.60
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729056	0	35	-1.0	-47.47	298.70	1.79	-45.68
CCOC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250004729057	0	37	-1.0	-49.97	311.35	0.85	-49.12
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=C2CCCC2=CO1	REAL250004729058	0	31	-1.0	-54.98	285.34	1.28	-53.70
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729059	0	34	-1.0	-48.90	291.43	-0.15	-49.05
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729060	0	31	-1.0	-49.45	284.27	-0.57	-50.02
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729061	0	41	-1.0	-47.17	339.63	3.09	-44.08
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729062	0	33	-1.0	-49.05	281.25	1.31	-47.74
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CS1	REAL250004729063	0	27	-1.0	-51.76	270.54	1.12	-50.64
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1C	REAL250004729064	0	30	-1.0	-52.57	279.21	0.72	-51.85
O=C(COC(F)F)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729065	0	24	-1.0	-47.79	244.22	-1.18	-48.97
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004729066	0	34	-1.0	-52.54	296.44	0.50	-52.04
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CO1	REAL250004729067	0	32	-1.0	-52.33	299.74	-1.85	-54.18
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004729068	0	26	-1.0	-50.40	256.27	-2.51	-52.91
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729069	0	30	-1.0	-53.43	284.11	0.79	-52.64
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)OC=C1	REAL250004729070	0	33	-1.0	-53.68	298.74	1.38	-52.30
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729071	0	33	-1.0	-46.17	300.12	1.32	-44.85
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC=CCC1	REAL250004729072	0	34	-1.0	-48.66	290.29	1.87	-46.79
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=CS1	REAL250004729073	0	27	-1.0	-50.59	266.82	1.11	-49.48
CN1N=CC(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004729074	0	32	-1.0	-49.23	298.17	-0.97	-50.20
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729075	0	34	-1.0	-47.95	293.29	2.46	-45.49
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729076	0	31	-1.0	-45.87	290.95	0.87	-45.00
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729077	0	30	-1.0	-49.54	273.19	1.29	-48.25
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC1(F)F	REAL250004729078	0	24	-1.0	-47.36	243.40	0.01	-47.35
O=C(CCCC(=O)C1CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729079	0	35	-1.0	-55.73	317.20	2.13	-53.60
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCC1	REAL250004729080	0	36	-1.0	-50.02	298.94	1.96	-48.06
O=C(CSC(F)F)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729081	0	24	-1.0	-46.27	256.12	-0.09	-46.36
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729082	0	36	-1.0	-49.60	313.94	2.62	-46.98
O=C(CCC1CCC(=O)N1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729083	0	34	-1.0	-52.11	303.60	-1.46	-53.57
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1C	REAL250004729084	0	39	-1.0	-49.07	313.07	2.47	-46.60
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729085	0	32	-1.0	-46.77	287.89	-0.32	-47.09
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729086	0	35	-1.0	-47.50	301.97	1.91	-45.59
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729087	0	39	-1.0	-50.47	325.36	3.05	-47.42
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CS1	REAL250004729088	0	25	-1.0	-47.04	269.32	0.87	-46.17
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=NSC=C1	REAL250004729089	0	23	-1.0	-52.68	242.52	-1.22	-53.90
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729090	0	36	-1.0	-49.96	304.73	2.25	-47.71
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729091	0	29	-1.0	-52.15	280.49	0.66	-51.49
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729092	0	30	-1.0	-49.39	270.92	1.14	-48.25
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729093	0	32	-1.0	-50.39	289.57	-0.24	-50.63
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=NN2CCCC2=C1	REAL250004729094	0	31	-1.0	-61.12	285.21	-0.04	-61.16
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729095	0	36	-1.0	-49.90	296.71	2.31	-47.59
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=C(C#N)N1	REAL250004729096	0	29	-1.0	-47.89	283.00	0.10	-47.79
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=C2CCCN2N=C1	REAL250004729097	0	31	-1.0	-54.54	285.70	-0.05	-54.59
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729098	0	30	-1.0	-47.94	269.09	0.67	-47.27
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729099	0	32	-1.0	-54.51	283.37	0.88	-53.63
O=C(CSC1CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729100	0	28	-1.0	-48.44	274.99	1.22	-47.22
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004729101	0	33	-1.0	-52.84	304.13	0.56	-52.28
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=NN1C	REAL250004729102	0	33	-1.0	-51.47	300.17	0.26	-51.21
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1C[C@@H]1C1CC1	REAL250004729103	0	31	-1.0	-49.74	284.08	2.10	-47.64
COC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729104	0	37	-1.0	-50.39	314.52	0.62	-49.77
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004729105	0	29	-1.0	-50.55	278.08	-1.67	-52.22
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729106	0	32	-1.0	-54.86	295.57	-3.95	-58.81
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729107	0	33	-1.0	-48.65	289.50	1.37	-47.28
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729108	0	30	-1.0	-48.91	267.71	1.30	-47.61
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C(C)(F)F	REAL250004729109	0	29	-1.0	-53.12	268.01	0.52	-52.60
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729110	0	29	-1.0	-42.95	273.30	-0.94	-43.89
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729111	0	27	-1.0	-50.79	262.26	0.36	-50.43
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004729112	0	32	-1.0	-51.16	296.66	-1.08	-52.24
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C(F)=C1CCCC1	REAL250004729113	0	31	-1.0	-48.95	281.35	1.74	-47.21
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2CCC1CC2	REAL250004729114	0	37	-1.0	-49.72	298.21	2.46	-47.26
N#CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004729115	0	28	-1.0	-55.88	267.87	0.69	-55.19
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004729116	0	27	-1.0	-50.65	270.35	1.05	-49.60
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729117	0	33	-1.0	-50.39	291.02	0.61	-49.78
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004729118	0	27	-1.0	-58.68	261.39	-0.89	-59.57
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=NC=CC=C1Cl	REAL250004729119	0	26	-1.0	-55.00	265.90	0.08	-54.92
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=C(C2CC2)OC=N1	REAL250004729120	0	30	-1.0	-55.19	284.55	-1.74	-56.93
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=C(F)C=CS1	REAL250004729121	0	24	-1.0	-54.31	253.80	0.45	-53.86
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729122	0	36	-1.0	-48.18	307.36	0.02	-48.16
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729123	0	33	-1.0	-49.46	294.68	2.07	-47.39
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=CN=CS1	REAL250004729124	0	23	-1.0	-48.70	243.68	-1.48	-50.18
COC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004729125	0	34	-1.0	-47.25	292.40	0.86	-46.39
COC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729126	0	37	-1.0	-50.72	311.02	1.77	-48.95
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CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250004729154	0	36	-1.0	-47.21	297.58	2.17	-45.04
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CC1(C)CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004729161	0	37	-1.0	-51.25	309.23	2.63	-48.62
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004729162	0	34	-1.0	-50.93	294.10	2.29	-48.64
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=N1	REAL250004729163	0	28	-1.0	-53.78	270.04	-0.92	-54.70
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCCO1	REAL250004729166	0	34	-1.0	-48.90	287.56	0.00	-48.90
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250004729167	0	37	-1.0	-52.48	314.07	1.01	-51.47
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CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCC1	REAL250004729169	0	33	-1.0	-48.46	286.73	1.72	-46.74
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729170	0	32	-1.0	-46.09	286.74	1.90	-44.19
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729171	0	36	-1.0	-51.00	305.60	1.21	-49.79
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729172	0	39	-1.0	-50.16	319.90	2.58	-47.58
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729173	0	30	-1.0	-59.12	279.83	-0.20	-59.32
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CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729175	0	41	-1.0	-47.38	334.59	3.66	-43.72
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC(=O)CC1	REAL250004729177	0	35	-1.0	-45.16	297.92	1.05	-44.11
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CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004729181	0	32	-1.0	-56.19	295.64	0.97	-55.22
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=C1C	REAL250004729182	0	32	-1.0	-56.55	292.69	0.74	-55.81
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COC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=NN1C	REAL250004729185	0	31	-1.0	-53.03	294.18	-1.53	-54.56
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CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=CN1	REAL250004729188	0	34	-1.0	-57.03	305.00	1.32	-55.71
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729189	0	36	-1.0	-50.66	306.55	1.08	-49.58
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CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729192	0	30	-1.0	-48.36	278.70	2.19	-46.17
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1(F)F	REAL250004729193	0	27	-1.0	-48.24	261.02	0.71	-47.53
CN1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1=O	REAL250004729194	0	34	-1.0	-44.98	298.34	-0.40	-45.38
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)N1C=CC=N1	REAL250004729195	0	33	-1.0	-47.08	296.85	0.50	-46.58
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CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729197	0	36	-1.0	-47.86	291.74	2.03	-45.83
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1(F)Cl	REAL250004729199	0	27	-1.0	-47.42	270.46	1.03	-46.39
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1F	REAL250004729200	0	27	-1.0	-45.06	256.33	0.61	-44.45
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CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004729203	0	37	-1.0	-49.05	311.53	2.67	-46.38
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COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004729205	0	30	-1.0	-55.68	283.09	-1.10	-56.78
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004729206	0	30	-1.0	-59.12	282.68	-0.03	-59.15
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COC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004729208	0	28	-1.0	-48.95	262.59	-1.25	-50.20
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCC(=O)C1	REAL250004729209	0	29	-1.0	-45.85	266.90	0.06	-45.79
COCC1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004729210	0	34	-1.0	-48.45	303.59	0.18	-48.27
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004729211	0	30	-1.0	-57.17	281.92	-0.17	-57.34
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CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729214	0	39	-1.0	-49.81	329.79	3.02	-46.79
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004729215	0	28	-1.0	-49.24	272.92	-0.18	-49.42
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CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729218	0	31	-1.0	-51.39	286.97	1.67	-49.72
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004729219	0	36	-1.0	-48.64	302.92	2.23	-46.41
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=CN1	REAL250004729220	0	34	-1.0	-57.26	303.59	1.13	-56.13
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CC(CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)N1C=CN=C1	REAL250004729223	0	33	-1.0	-43.72	297.45	2.00	-41.72
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004729224	0	33	-1.0	-57.36	303.45	0.69	-56.67
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CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729226	0	36	-1.0	-56.61	316.03	-1.17	-57.78
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CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729228	0	35	-1.0	-49.27	296.06	1.53	-47.74
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729229	0	35	-1.0	-47.58	304.90	0.25	-47.33
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C(C)(C)C	REAL250004729230	0	36	-1.0	-49.77	303.91	2.03	-47.74
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=N1	REAL250004729231	0	30	-1.0	-56.70	290.57	-0.86	-57.56
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CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1=CC=CO1	REAL250004729233	0	31	-1.0	-49.31	289.34	1.44	-47.87
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CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)OC=C1	REAL250004729237	0	30	-1.0	-50.30	281.19	0.83	-49.47
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CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729375	1	39	0.0	-40.25	314.41	1.89	-38.36
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729375	1	38	-1.0	-51.30	313.11	-0.16	-51.46
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729376	0	34	-1.0	-46.28	297.01	0.00	-46.28
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CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729383	0	39	-1.0	-51.33	314.07	2.19	-49.14
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C(C)=C1	REAL250004729384	0	32	-1.0	-54.79	290.85	0.88	-53.91
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC=CC1	REAL250004729385	0	31	-1.0	-48.63	275.06	1.37	-47.26
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)COC1	REAL250004729386	0	34	-1.0	-50.49	287.59	-0.65	-51.14
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=C1C	REAL250004729387	0	32	-1.0	-56.24	292.11	0.76	-55.48
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CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004729390	0	39	-1.0	-50.07	316.26	2.56	-47.51
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)COC1	REAL250004729391	0	37	-1.0	-50.68	310.12	0.22	-50.46
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CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004729393	0	32	-1.0	-46.38	298.24	1.03	-45.35
CC1(C)C(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1(C)C	REAL250004729394	0	39	-1.0	-49.57	322.90	2.70	-46.87
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CC1(OCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250004729399	0	37	-1.0	-51.36	313.50	1.86	-49.50
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CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCO1	REAL250004729403	0	37	-1.0	-48.84	307.85	0.34	-48.50
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COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729405	0	34	-1.0	-54.08	295.17	0.14	-53.94
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COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729407	0	33	-1.0	-53.75	301.43	1.00	-52.75
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CS1	REAL250004729408	0	29	-1.0	-54.74	286.65	-0.26	-55.00
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CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729412	0	37	-1.0	-51.76	309.24	2.63	-49.13
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CC1(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004729415	0	33	-1.0	-47.56	289.34	1.77	-45.79
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COC1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004729423	0	31	-1.0	-51.69	280.54	0.72	-50.97
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CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729428	0	29	-1.0	-43.38	265.33	0.36	-43.02
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCNC(=O)C1	REAL250004729429	0	34	-1.0	-53.09	295.42	-2.05	-55.14
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COC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=CS1	REAL250004729434	0	28	-1.0	-57.60	278.59	0.81	-56.79
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729435	0	33	-1.0	-47.46	297.32	1.85	-45.61
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CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729437	0	33	-1.0	-48.91	297.29	-0.65	-49.56
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CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCCO1	REAL250004729441	0	37	-1.0	-46.07	308.18	0.49	-45.58
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CCC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C(C)C	REAL250004729443	0	35	-1.0	-47.28	290.78	2.18	-45.10
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CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C(C)C	REAL250004729446	0	33	-1.0	-49.42	287.47	1.62	-47.80
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CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C(C)O1	REAL250004729450	0	33	-1.0	-51.17	301.66	1.77	-49.40
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CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)=C1CC1	REAL250004729452	0	28	-1.0	-51.27	264.78	1.40	-49.87
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004729453	0	41	-1.0	-47.51	332.36	2.81	-44.70
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=CS1	REAL250004729455	0	26	-1.0	-54.12	260.27	-0.93	-55.05
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729456	0	36	-1.0	-50.62	300.78	1.83	-48.79
CSC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C(C)C	REAL250004729457	0	33	-1.0	-46.57	298.97	1.47	-45.10
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC(F)C1	REAL250004729458	0	27	-1.0	-46.20	253.24	0.44	-45.76
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CC(C)=N1	REAL250004729459	0	32	-1.0	-48.99	295.91	0.90	-48.09
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004729460	0	33	-1.0	-50.15	280.63	1.34	-48.81
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)S1	REAL250004730461	0	33	-1.0	-51.77	303.46	3.54	-48.23
CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1OC	REAL250004730462	0	40	-1.0	-53.54	341.06	3.63	-49.91
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C(C)=C1	REAL250004730463	0	40	-1.0	-58.34	335.09	4.38	-53.96
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1OC	REAL250004730464	0	37	-1.0	-58.82	317.68	4.09	-54.73
CCCCS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004730465	0	36	-1.0	-49.53	313.12	-0.79	-50.32
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004730466	0	32	-1.0	-62.42	293.18	4.49	-57.93
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004730467	0	32	-1.0	-52.64	297.16	3.69	-48.95
CCCCCCCCC(=O)[N-]S(=O)(=O)CCCC	REAL250004730468	0	44	-1.0	-47.59	360.32	5.30	-42.29
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004730469	0	34	-1.0	-58.48	296.29	3.43	-55.05
CCCCCCCC(=O)[N-]S(=O)(=O)CCCC	REAL250004730470	0	41	-1.0	-47.37	338.82	4.52	-42.85
CCCCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)C1)C2	REAL250004730471	0	44	-1.0	-52.85	333.52	4.83	-48.02
CCCCCCCCCC(=O)[N-]S(=O)(=O)CCCC	REAL250004730472	0	47	-1.0	-47.66	381.82	6.08	-41.58
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004730473	0	39	-1.0	-50.69	323.95	4.52	-46.17
CCCCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CC=C1	REAL250004730474	0	37	-1.0	-52.77	323.68	3.65	-49.12
CCCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004730475	0	39	-1.0	-49.18	334.23	5.20	-43.98
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)OC)=C1	REAL250004730476	0	36	-1.0	-57.25	323.74	3.69	-53.56
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004730477	0	36	-1.0	-46.90	312.31	1.20	-45.70
CCCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1	REAL250004730478	0	35	-1.0	-48.95	321.08	3.81	-45.14
CCCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1CC	REAL250004730479	0	40	-1.0	-52.22	341.96	4.87	-47.35
CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004730480	0	33	-1.0	-61.17	297.70	3.35	-57.82
CCCCS(=O)(=O)[N-]C(=O)CSCCC	REAL250004730481	0	33	-1.0	-48.76	297.36	2.75	-46.01
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=C1	REAL250004730482	0	33	-1.0	-50.27	296.32	-0.26	-50.53
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004730483	0	29	-1.0	-46.45	281.00	1.68	-44.77
CCCCS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004730484	0	32	-1.0	-62.42	292.49	-2.47	-64.89
CCCCS(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004730485	0	32	-1.0	-57.60	302.01	2.73	-54.87
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004730486	0	33	-1.0	-58.00	294.32	2.28	-55.72
CCCCS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004730487	0	38	-1.0	-50.07	311.69	4.49	-45.58
CCCCS(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004730488	0	33	-1.0	-44.39	310.80	2.10	-42.29
CCCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004730489	0	37	-1.0	-49.64	321.30	4.88	-44.76
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004730490	0	33	-1.0	-48.75	289.84	1.76	-46.99
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC)=C1	REAL250004730491	0	37	-1.0	-55.42	320.30	3.25	-52.17
CCCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004730492	0	36	-1.0	-49.92	315.55	2.20	-47.72
CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004730493	0	26	-1.0	-50.08	269.05	0.51	-49.57
CCCCS(=O)(=O)[N-]C(=O)CNC(=O)CC(C)(C)C	REAL250004730494	0	42	-1.0	-44.05	343.49	1.00	-43.05
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCOC2=C1	REAL250004730495	0	36	-1.0	-49.88	317.41	2.27	-47.61
CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CS1	REAL250004730496	0	36	-1.0	-51.67	316.75	3.86	-47.81
CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(OC)=C1	REAL250004730497	0	40	-1.0	-50.12	337.78	3.42	-46.70
CCCCSC(C)C(=O)[N-]S(=O)(=O)CCCC	REAL250004730498	0	39	-1.0	-49.72	337.30	4.10	-45.62
CCCCS(=O)(=O)[N-]C(=O)CCOCC1=CC=CC=C1	REAL250004730499	0	40	-1.0	-46.99	346.77	3.71	-43.28
CCCCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004730500	0	37	-1.0	-51.28	324.51	5.09	-46.19
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2O1	REAL250004730501	0	36	-1.0	-52.73	319.82	3.99	-48.74
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1C	REAL250004730502	0	37	-1.0	-52.42	319.51	4.99	-47.43
CCCCS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004730503	0	32	-1.0	-48.27	297.53	1.53	-46.74
CCCCS(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004730504	0	39	-1.0	-48.42	336.42	4.04	-44.38
CCCCS(=O)(=O)[N-]C(=O)C(CC)OCC	REAL250004730505	0	36	-1.0	-50.24	307.15	2.41	-47.83
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC#N	REAL250004730506	0	35	-1.0	-63.69	317.50	4.12	-59.57
CCCCS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004730507	0	39	-1.0	-51.58	327.73	3.03	-48.55
CCCCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2O1	REAL250004730508	0	36	-1.0	-53.37	319.23	4.14	-49.23
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004730509	0	33	-1.0	-48.68	303.45	3.52	-45.16
CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)C=CS1	REAL250004730510	0	33	-1.0	-50.91	297.53	3.31	-47.60
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CS1	REAL250004730511	0	31	-1.0	-60.45	295.97	-1.28	-61.73
CCCCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004730512	0	29	-1.0	-63.37	272.86	-2.27	-65.64
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004730513	0	37	-1.0	-55.14	311.45	4.88	-50.26
CCCCS(=O)(=O)[N-]C(=O)C(OCC)C1=CC=CC=C1	REAL250004730514	0	40	-1.0	-53.39	345.53	4.60	-48.79
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)C	REAL250004730515	0	39	-1.0	-53.85	332.97	2.59	-51.26
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004730516	0	33	-1.0	-51.00	300.67	0.56	-50.44
CCCCS(=O)(=O)[N-]C(=O)CC1=CSC(CC)=N1	REAL250004730517	0	35	-1.0	-54.32	318.26	2.23	-52.09
CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C)=C2)CC1	REAL250004730518	0	40	-1.0	-51.06	333.90	6.11	-44.95
CCCCS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004730519	0	37	-1.0	-51.63	317.56	3.16	-48.47
CCCCS(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004730520	0	42	-1.0	-48.68	328.16	4.33	-44.35
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(COC)=N1	REAL250004730521	0	33	-1.0	-55.62	310.27	-0.39	-56.01
CCCCS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004730522	0	40	-1.0	-47.16	329.77	4.85	-42.31
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)S1	REAL250004730523	0	32	-1.0	-50.14	298.54	1.55	-48.59
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004730524	0	33	-1.0	-65.90	293.16	0.87	-65.03
CCCCS(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004730525	0	37	-1.0	-47.84	320.48	-0.07	-47.91
CCCCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004730526	0	40	-1.0	-53.09	345.79	4.64	-48.45
CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004730527	0	42	-1.0	-46.37	336.74	5.08	-41.29
CCCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=C(F)C=C1	REAL250004730528	0	37	-1.0	-46.82	327.70	4.94	-41.88
CCCCOC(C)C(=O)[N-]S(=O)(=O)CCCC	REAL250004730529	0	39	-1.0	-51.05	329.13	3.12	-47.93
CCCCS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004730530	0	39	-1.0	-50.17	326.47	2.94	-47.23
CCCCS(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004730531	0	42	-1.0	-50.93	346.69	3.65	-47.28
CCCCS(=O)(=O)[N-]C(=O)CCCCOC	REAL250004730532	0	36	-1.0	-47.06	308.00	1.25	-45.81
CCCCS(=O)(=O)[N-]C(=O)COCCC1=CC=CC=C1	REAL250004730533	0	40	-1.0	-50.69	347.31	4.67	-46.02
CCCCS(=O)(=O)[N-]C(=O)C(C)OCC1CCCO1	REAL250004730534	0	41	-1.0	-57.54	343.21	2.03	-55.51
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004730535	0	33	-1.0	-55.40	306.47	2.08	-53.32
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CCCC	REAL250004730536	0	37	-1.0	-51.02	320.44	2.91	-48.11
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2O1	REAL250004730537	0	36	-1.0	-53.67	319.86	3.97	-49.70
CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004730538	0	37	-1.0	-52.43	316.95	2.54	-49.89
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004730539	0	35	-1.0	-51.99	304.95	2.32	-49.67
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004730540	0	29	-1.0	-50.37	277.05	0.80	-49.57
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCO2	REAL250004730541	0	36	-1.0	-58.24	311.19	3.14	-55.10
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004730542	0	30	-1.0	-53.92	287.69	1.31	-52.61
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC)S1	REAL250004730543	0	35	-1.0	-49.66	315.55	2.13	-47.53
CCCCS(=O)(=O)[N-]C(=O)CC(C)C1CCCCC1	REAL250004730544	0	45	-1.0	-47.43	346.02	4.96	-42.47
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004730545	0	33	-1.0	-46.88	300.87	-1.91	-48.79
CCCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004730546	0	30	-1.0	-45.57	276.94	2.71	-42.86
CCCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004730547	0	33	-1.0	-51.01	294.15	1.40	-49.61
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1CC	REAL250004730548	0	36	-1.0	-49.22	311.64	2.61	-46.61
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004730549	0	36	-1.0	-49.51	312.75	4.28	-45.23
CCCCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004730550	0	39	-1.0	-49.08	304.29	3.59	-45.49
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004730551	0	34	-1.0	-45.52	312.20	4.00	-41.52
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004730552	0	30	-1.0	-56.24	279.81	3.15	-53.09
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004730553	0	37	-1.0	-47.96	298.35	1.13	-46.83
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1C	REAL250004730554	0	39	-1.0	-54.13	335.96	2.56	-51.57
CCCCS(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004730555	0	42	-1.0	-48.52	324.98	4.24	-44.28
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1	REAL250004730556	0	33	-1.0	-50.60	301.12	3.90	-46.70
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)C)=N1	REAL250004730557	0	35	-1.0	-54.96	317.75	1.88	-53.08
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1	REAL250004730558	0	33	-1.0	-47.25	308.07	4.12	-43.13
CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2C)CC1	REAL250004730559	0	40	-1.0	-51.23	336.13	5.24	-45.99
CCCCS(=O)(=O)[N-]C(=O)C(C)C1=C(C)ON=C1C	REAL250004730560	0	38	-1.0	-48.88	320.31	2.74	-46.14
CCCCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1C	REAL250004730561	0	35	-1.0	-66.17	314.88	2.38	-63.79
CCCCS(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004730562	0	38	-1.0	-49.92	316.55	3.92	-46.00
CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(CC)C=C1	REAL250004730563	0	42	-1.0	-50.09	351.15	5.58	-44.51
CCCCS(=O)(=O)[N-]C(=O)C(SCC)C(C)C	REAL250004730564	0	39	-1.0	-50.36	327.66	4.00	-46.36
CCCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004730565	0	41	-1.0	-47.27	326.43	3.89	-43.38
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)CCCC	REAL250004730566	0	47	-1.0	-47.26	373.77	5.72	-41.54
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004730567	0	33	-1.0	-57.33	294.92	3.75	-53.58
CCCCS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004730568	0	37	-1.0	-55.02	317.41	1.69	-53.33
CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004730569	0	39	-1.0	-49.85	329.90	4.81	-45.04
CCCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N(C)N=C1	REAL250004730570	0	33	-1.0	-50.19	295.81	1.31	-48.88
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(C)C=C1	REAL250004730571	0	42	-1.0	-51.17	345.36	5.20	-45.97
CCCCS(=O)(=O)[N-]C(=O)CNC(=O)CCC(C)C	REAL250004730572	0	42	-1.0	-44.64	350.86	1.18	-43.46
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(C)C	REAL250004730573	0	40	-1.0	-59.63	336.08	4.95	-54.68
CCCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004730574	0	40	-1.0	-49.71	316.18	4.17	-45.54
CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004730575	0	34	-1.0	-53.04	305.76	4.01	-49.03
CCCCS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004730576	0	36	-1.0	-54.85	315.23	2.39	-52.46
CCCCS(=O)(=O)[N-]C(=O)C(C)OCCOCC	REAL250004730577	0	40	-1.0	-53.67	341.61	1.77	-51.90
CCCCS(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004730578	0	31	-1.0	-59.30	288.35	2.16	-57.14
CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004730579	0	39	-1.0	-50.15	329.68	4.80	-45.35
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)NC)N=C1	REAL250004730580	0	36	-1.0	-47.25	322.80	-0.43	-47.68
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(Cl)=C1	REAL250004730581	0	33	-1.0	-49.77	304.38	4.12	-45.65
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004730582	0	33	-1.0	-68.44	291.92	2.16	-66.28
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004730583	0	33	-1.0	-58.66	303.11	3.96	-54.70
CCCCS(=O)(=O)[N-]C(=O)CC(CC)C1=CC=CC=C1	REAL250004730584	0	42	-1.0	-48.18	346.55	5.46	-42.72
CCCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004730585	0	37	-1.0	-50.17	313.65	4.68	-45.49
CCCCS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004730586	0	34	-1.0	-50.66	302.96	-1.64	-52.30
CCCCS(=O)(=O)[N-]C(=O)C1CCCN(C(C)=O)C1	REAL250004730587	0	40	-1.0	-55.60	327.28	1.89	-53.71
CCCCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004730588	0	36	-1.0	-55.73	320.03	3.22	-52.51
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004730589	0	39	-1.0	-48.37	328.12	4.89	-43.48
CCCCS(=O)(=O)[N-]C(=O)CCCN(C)C(=O)OC	REAL250004730590	0	40	-1.0	-54.61	344.38	1.75	-52.86
CCCCS(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004730591	0	37	-1.0	-48.24	324.46	-0.85	-49.09
CCCCS(=O)(=O)[N-]C(=O)C1=C(SC)C=CS1	REAL250004730592	0	31	-1.0	-55.05	297.42	2.94	-52.11
CCCCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004730593	0	37	-1.0	-48.82	307.22	3.83	-44.99
CCCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004730594	0	41	-1.0	-47.90	329.56	3.86	-44.04
CCCCS(=O)(=O)[N-]C(=O)CCSCC(=O)OC	REAL250004730595	0	36	-1.0	-47.65	331.32	2.78	-44.87
CCCCS(=O)(=O)[N-]C(=O)CC(CC)C(C)C	REAL250004730596	0	41	-1.0	-48.00	319.53	3.58	-44.42
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004730597	0	33	-1.0	-50.24	308.22	2.50	-47.74
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004730598	0	35	-1.0	-54.26	312.90	1.49	-52.77
CCCCS(=O)(=O)[N-]C(=O)C(C)(OC)C1=CC=CC=C1	REAL250004730599	0	40	-1.0	-51.89	331.91	2.97	-48.92
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004730600	0	33	-1.0	-47.89	295.65	3.73	-44.16
CCCCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1C	REAL250004730601	0	37	-1.0	-54.95	328.56	0.05	-54.90
CCCCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004730602	0	38	-1.0	-55.81	322.98	1.32	-54.49
CCCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004730603	0	33	-1.0	-56.08	297.07	3.27	-52.81
CCCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004730604	0	35	-1.0	-49.24	303.16	2.58	-46.66
CCCCS(=O)(=O)[N-]C(=O)[C@@H](NC(=O)OC)C(C)C	REAL250004730605	0	40	-1.0	-44.34	329.71	0.35	-43.99
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)C(C)=C1	REAL250004730606	0	40	-1.0	-52.12	340.27	4.01	-48.11
CCCCS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004730607	0	38	-1.0	-50.39	319.39	2.14	-48.25
CCCCS(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004730608	0	35	-1.0	-61.92	316.46	-1.05	-62.97
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004730609	0	33	-1.0	-52.82	291.50	1.30	-51.52
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004730610	0	31	-1.0	-50.23	294.75	2.11	-48.12
CCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004730611	0	39	-1.0	-48.72	329.11	4.88	-43.84
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004730612	0	33	-1.0	-51.51	294.89	1.60	-49.91
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004730613	0	32	-1.0	-45.00	290.97	-2.29	-47.29
CCCCOCC(=O)[N-]S(=O)(=O)CCCC	REAL250004730614	0	36	-1.0	-50.23	308.90	2.43	-47.80
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1	REAL250004730615	0	32	-1.0	-46.29	303.05	2.25	-44.04
CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004730616	0	32	-1.0	-45.58	289.96	4.32	-41.26
CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)NC)CCC1	REAL250004730617	0	37	-1.0	-48.38	311.95	0.61	-47.77
CCCCS(=O)(=O)[N-]C(=O)COC1CCCCC1C	REAL250004730618	0	43	-1.0	-52.50	345.52	4.26	-48.24
CCCCS(=O)(=O)[N-]C(=O)CCCC(=O)NC(C)C	REAL250004730619	0	42	-1.0	-58.77	354.55	1.37	-57.40
CCCCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004730620	0	37	-1.0	-47.06	302.24	1.46	-45.60
CCCCS(=O)(=O)[N-]C(=O)C(CC)CC1=CC=CC=C1	REAL250004730621	0	42	-1.0	-48.05	344.84	6.17	-41.88
CCCCS(=O)(=O)[N-]C(=O)C(NC(=O)OC)C(C)C	REAL250004730622	0	40	-1.0	-44.33	329.71	0.35	-43.98
CCCCS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004730623	0	32	-1.0	-49.78	297.04	1.44	-48.34
CCCCS(=O)(=O)[N-]C(=O)C1=CN2C(C)=NN=C2C=C1	REAL250004730624	0	35	-1.0	-45.92	311.82	4.14	-41.78
CCCCS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004730625	0	33	-1.0	-45.98	294.48	2.42	-43.56
CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1F	REAL250004730626	0	36	-1.0	-49.52	313.30	4.14	-45.38
CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004730627	0	35	-1.0	-57.91	305.66	3.31	-54.60
CCCCS(=O)(=O)[N-]C(=O)CCCC(=O)NCC	REAL250004730628	0	39	-1.0	-58.49	333.93	0.57	-57.92
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1C	REAL250004730629	0	37	-1.0	-50.54	314.39	2.96	-47.58
CCCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004730630	0	38	-1.0	-48.45	332.97	4.24	-44.21
CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004730631	0	34	-1.0	-50.67	296.40	4.16	-46.51
CCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004730632	0	39	-1.0	-49.61	314.35	3.78	-45.83
CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004730633	0	35	-1.0	-53.92	305.69	-0.37	-54.29
CCCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1C	REAL250004730634	0	39	-1.0	-50.11	336.27	2.75	-47.36
CCCCS(=O)(=O)[N-]C(=O)CCC1=CSC(C)=N1	REAL250004730635	0	35	-1.0	-50.07	318.99	2.14	-47.93
CCCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1C	REAL250004730636	0	40	-1.0	-49.92	338.81	5.43	-44.49
CCCCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004730637	0	38	-1.0	-51.75	319.00	1.12	-50.63
CCCCC(CC)CC(=O)[N-]S(=O)(=O)CCCC	REAL250004730638	0	44	-1.0	-48.48	348.81	4.77	-43.71
CCCCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004730639	0	40	-1.0	-48.66	332.79	5.34	-43.32
CCCCS(=O)(=O)[N-]C(=O)COC1CCCC(C)C1	REAL250004730640	0	43	-1.0	-52.61	346.57	4.22	-48.39
CCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1C	REAL250004730641	0	42	-1.0	-47.74	343.61	5.36	-42.38
CCCCS(=O)(=O)[N-]C(=O)C1CSC2=CC=CC=C21	REAL250004730642	0	35	-1.0	-50.36	314.03	4.39	-45.97
CCCCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004730643	0	34	-1.0	-46.37	292.89	2.91	-43.46
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004730644	0	36	-1.0	-58.63	312.82	2.05	-56.58
CCCCS(=O)(=O)[N-]C(=O)C(C)CC1CCCCC1	REAL250004730645	0	45	-1.0	-48.82	350.28	5.08	-43.74
CCCCS(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004730646	0	42	-1.0	-48.56	324.99	4.25	-44.31
CCCCS(=O)(=O)[N-]C(=O)COCC1=NC(C)=NO1	REAL250004730647	0	35	-1.0	-54.22	317.39	-0.51	-54.73
CCCCS(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004730648	0	42	-1.0	-49.21	333.85	4.51	-44.70
CCCCS(=O)(=O)[N-]C(=O)C(CC)CC1CCCC1	REAL250004730649	0	45	-1.0	-48.86	349.70	5.82	-43.04
CCCCS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004730650	0	40	-1.0	-49.12	327.34	2.54	-46.58
CCCCS(=O)(=O)[N-]C(=O)C(CC)OC1CCCC1	REAL250004730651	0	43	-1.0	-52.99	345.62	4.20	-48.79
CCCCS(=O)(=O)[N-]C(=O)C(C)OC1CCCCC1	REAL250004730652	0	43	-1.0	-52.30	348.50	4.22	-48.08
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1CC	REAL250004730653	0	37	-1.0	-44.92	315.97	2.26	-42.66
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)CCCC	REAL250004730654	0	47	-1.0	-47.57	371.85	6.30	-41.27
CCCCS(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004730655	0	40	-1.0	-52.32	331.55	3.61	-48.71
CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(OC)C=C1	REAL250004730656	0	40	-1.0	-50.18	337.75	3.42	-46.76
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C(C)C	REAL250004730657	0	40	-1.0	-45.70	336.12	3.05	-42.65
CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004730658	0	35	-1.0	-45.97	284.74	0.92	-45.05
CCCCS(=O)(=O)[N-]C(=O)C1=C(OC)C=C(C)S1	REAL250004730659	0	34	-1.0	-60.16	310.17	2.95	-57.21
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)NC)=C1	REAL250004730660	0	37	-1.0	-64.05	325.40	1.32	-62.73
CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CC1	REAL250004730661	0	37	-1.0	-47.87	318.88	5.51	-42.36
CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(CC)N=N1	REAL250004730662	0	38	-1.0	-54.28	328.18	1.29	-52.99
CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(F)=C1	REAL250004730663	0	36	-1.0	-46.49	314.69	4.20	-42.29
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004730664	0	32	-1.0	-53.74	283.99	-0.32	-54.06
CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004730665	0	33	-1.0	-48.39	300.26	3.34	-45.05
CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CC1	REAL250004730666	0	37	-1.0	-54.91	327.47	4.96	-49.95
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004730667	0	30	-1.0	-52.60	287.66	2.28	-50.32
CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004730668	0	39	-1.0	-50.13	329.68	4.80	-45.33
CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004730669	0	33	-1.0	-48.09	299.33	3.16	-44.93
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OCC)=C1	REAL250004730670	0	36	-1.0	-50.30	318.18	0.67	-49.63
CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=N1	REAL250004730671	0	32	-1.0	-53.32	285.69	-0.99	-54.31
CCCCSCCC(=O)[N-]S(=O)(=O)CCCC	REAL250004730672	0	39	-1.0	-45.32	340.53	4.33	-40.99
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=CC=C1	REAL250004730673	0	42	-1.0	-49.28	344.33	5.22	-44.06
CCCCS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004730674	0	40	-1.0	-49.92	328.44	4.53	-45.39
CCCCS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004730675	0	36	-1.0	-46.78	319.06	3.41	-43.37
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004730676	0	37	-1.0	-62.23	320.47	4.75	-57.48
CCCCS(=O)(=O)[N-]C(=O)CCCC(=O)NCCC	REAL250004730677	0	42	-1.0	-58.63	355.42	1.33	-57.30
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CS1	REAL250004730678	0	32	-1.0	-59.55	301.93	2.38	-57.17
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C(C)=N1	REAL250004730679	0	36	-1.0	-67.71	316.94	3.97	-63.74
CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004730680	0	39	-1.0	-49.56	307.82	3.59	-45.97
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004730681	0	33	-1.0	-59.19	295.84	2.69	-56.50
CCCCS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004730682	0	42	-1.0	-50.02	314.86	4.05	-45.97
CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004730683	0	33	-1.0	-51.35	292.18	2.82	-48.53
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004730684	0	33	-1.0	-49.38	296.78	3.76	-45.62
CCCCS(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004730685	0	40	-1.0	-49.74	330.70	2.46	-47.28
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CCC)S1	REAL250004730686	0	35	-1.0	-49.24	320.00	2.36	-46.88
CCCCCCC(C)C(=O)[N-]S(=O)(=O)CCCC	REAL250004730687	0	44	-1.0	-48.28	355.99	5.03	-43.25
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004730688	0	32	-1.0	-50.00	300.62	2.47	-47.53
CCCCS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004730689	0	40	-1.0	-48.55	324.66	2.20	-46.35
CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004730690	0	36	-1.0	-52.83	314.10	3.63	-49.20
CCCCS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004730691	0	42	-1.0	-47.87	339.44	4.81	-43.06
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004730692	0	37	-1.0	-59.65	323.11	2.67	-56.98
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004730693	0	32	-1.0	-49.04	280.17	1.88	-47.16
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Cl	REAL250004730694	0	30	-1.0	-51.45	287.35	3.55	-47.90
CCCCCC(C)CC(=O)[N-]S(=O)(=O)CCCC	REAL250004730695	0	44	-1.0	-47.05	352.28	4.94	-42.11
CCCCS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004730696	0	39	-1.0	-49.40	313.22	3.78	-45.62
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004730697	0	33	-1.0	-57.06	294.91	3.76	-53.30
CCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004730698	0	30	-1.0	-50.86	277.02	2.53	-48.33
CCCCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C(C)C	REAL250004730699	0	42	-1.0	-49.20	342.78	5.96	-43.24
CCCCS(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1F	REAL250004730700	0	33	-1.0	-48.60	303.20	3.71	-44.89
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004730701	0	28	-1.0	-44.80	281.76	2.54	-42.26
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004730702	0	33	-1.0	-53.23	291.18	2.40	-50.83
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)OC1=CC=CC=C1	REAL250004730703	0	40	-1.0	-50.70	328.55	4.21	-46.49
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC(N)=O)N=N1	REAL250004730704	0	33	-1.0	-63.45	305.40	-3.72	-67.17
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC)C=C1	REAL250004730705	0	36	-1.0	-52.58	326.01	3.82	-48.76
C=CCOCCCC(=O)[N-]S(=O)(=O)CCCC	REAL250004730706	0	37	-1.0	-49.51	321.26	2.01	-47.50
CCCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004730707	0	43	-1.0	-50.51	345.31	5.29	-45.22
CCCCS(=O)(=O)[N-]C(=O)CCNC(=O)CC(C)C	REAL250004730708	0	42	-1.0	-54.14	350.65	1.11	-53.03
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004730709	0	35	-1.0	-56.31	304.76	3.45	-52.86
CCCCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004730710	0	29	-1.0	-42.58	270.96	1.79	-40.79
CCCCS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004730711	0	42	-1.0	-48.30	322.90	4.24	-44.06
CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004730712	0	36	-1.0	-52.97	313.10	1.95	-51.02
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC	REAL250004730713	0	44	-1.0	-49.56	350.48	4.65	-44.91
CCCCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004730714	0	33	-1.0	-48.75	293.48	2.37	-46.38
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004730715	0	41	-1.0	-47.87	319.27	3.60	-44.27
CCCCS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004730716	0	40	-1.0	-47.43	324.58	2.21	-45.22
CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004730717	0	32	-1.0	-54.65	280.83	1.75	-52.90
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004730718	0	35	-1.0	-48.46	313.43	2.16	-46.30
CCCCS(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004730719	0	41	-1.0	-46.09	339.95	0.94	-45.15
CCCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004730720	0	39	-1.0	-49.51	313.55	4.22	-45.29
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C=C1F	REAL250004730721	0	33	-1.0	-50.67	300.19	3.79	-46.88
CCCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)ON=C1C	REAL250004730722	0	32	-1.0	-50.40	303.27	2.07	-48.33
CCCCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004730723	0	37	-1.0	-47.39	308.02	1.44	-45.95
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004730724	0	28	-1.0	-48.62	281.09	2.35	-46.27
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1C	REAL250004730725	0	39	-1.0	-48.89	330.09	3.05	-45.84
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(C)C)=C1	REAL250004730726	0	39	-1.0	-59.40	332.24	2.41	-56.99
CCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004730727	0	31	-1.0	-51.13	290.64	1.29	-49.84
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCN(C(C)=O)C1	REAL250004730728	0	40	-1.0	-52.02	332.74	1.67	-50.35
CCCCS(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004730729	0	44	-1.0	-47.40	356.39	5.02	-42.38
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004730730	0	36	-1.0	-48.22	315.40	3.35	-44.87
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004730731	0	33	-1.0	-52.85	296.99	-0.35	-53.20
CCCCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004730732	0	35	-1.0	-53.78	301.36	0.30	-53.48
CCCCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004730733	0	37	-1.0	-51.24	307.13	3.84	-47.40
CCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004730734	0	30	-1.0	-43.62	271.30	2.08	-41.54
CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCCC2=NN1C	REAL250004730735	0	40	-1.0	-50.93	329.14	3.58	-47.35
CCCCS(=O)(=O)[N-]C(=O)C1(CCOC)CCCC1	REAL250004730736	0	43	-1.0	-49.19	341.76	3.35	-45.84
CCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)CC	REAL250004730737	0	41	-1.0	-51.01	317.85	3.27	-47.74
CCCCS(=O)(=O)[N-]C(=O)C1(CCOC)CCC1	REAL250004730738	0	40	-1.0	-50.60	328.12	2.02	-48.58
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)CC)C=C1	REAL250004730739	0	42	-1.0	-52.25	347.56	5.60	-46.65
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004730740	0	30	-1.0	-55.09	289.70	3.58	-51.51
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004730741	0	33	-1.0	-47.81	303.21	3.72	-44.09
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004730742	0	33	-1.0	-45.60	304.05	3.73	-41.87
CCCCS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004730743	0	33	-1.0	-52.97	301.98	3.66	-49.31
CCCCS(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004730744	0	40	-1.0	-51.62	344.53	5.87	-45.75
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004730745	0	33	-1.0	-51.81	303.09	3.71	-48.10
CCCCS(=O)(=O)[N-]C(=O)CCOC(C)CC(C)C	REAL250004730746	0	45	-1.0	-46.33	366.60	3.56	-42.77
CCCCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004730747	0	37	-1.0	-51.86	305.46	2.48	-49.38
CCCCS(=O)(=O)[N-]C(=O)CCC(=O)N(CC)CC	REAL250004730748	0	42	-1.0	-48.95	350.48	2.82	-46.13
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(OC)=C1	REAL250004730749	0	34	-1.0	-47.91	304.65	2.39	-45.52
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=C1	REAL250004730750	0	33	-1.0	-49.52	307.09	4.19	-45.33
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C2CCCC2)C=C1	REAL250004730751	0	40	-1.0	-57.57	335.58	3.33	-54.24
CCCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCCC1	REAL250004730752	0	45	-1.0	-49.81	342.84	4.79	-45.02
CCCCS(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004730753	0	36	-1.0	-48.51	302.49	1.07	-47.44
CCCCCC(C(=O)[N-]S(=O)(=O)CCCC)C(C)C	REAL250004730754	0	47	-1.0	-48.19	365.65	5.86	-42.33
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCCC1	REAL250004730755	0	40	-1.0	-49.26	333.10	4.13	-45.13
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004730756	0	36	-1.0	-48.93	309.61	2.80	-46.13
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004730757	0	32	-1.0	-48.81	286.17	1.83	-46.98
CCCCS(=O)(=O)[N-]C(=O)C1(CCOCC)CCC1	REAL250004730758	0	43	-1.0	-50.91	349.98	2.98	-47.93
CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004730759	0	42	-1.0	-49.39	327.47	4.06	-45.33
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC	REAL250004730760	0	36	-1.0	-51.32	303.53	4.35	-46.97
CCCCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004730761	0	34	-1.0	-48.18	290.41	-0.82	-49.00
CCCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004730762	0	34	-1.0	-44.78	304.31	0.01	-44.77
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004730763	0	32	-1.0	-49.27	280.21	1.83	-47.44
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)O1	REAL250004730764	0	33	-1.0	-47.29	308.34	1.75	-45.54
CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=C(C)C=C1F	REAL250004730765	0	33	-1.0	-52.12	300.19	3.80	-48.32
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)NC)=N1	REAL250004730766	0	36	-1.0	-50.50	323.68	-0.56	-51.06
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004730767	0	38	-1.0	-56.24	324.91	2.97	-53.27
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004730768	0	29	-1.0	-45.67	270.36	1.31	-44.36
CCCCS(=O)(=O)[N-]C(=O)C1(CCC)CCC1	REAL250004730769	0	39	-1.0	-51.53	315.94	3.72	-47.81
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004730770	0	32	-1.0	-50.28	285.39	1.87	-48.41
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(C)=C1	REAL250004730771	0	33	-1.0	-48.36	304.39	4.12	-44.24
CCCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004730772	0	39	-1.0	-48.19	314.66	3.86	-44.33
CCCCS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004730773	0	37	-1.0	-50.74	306.64	3.83	-46.91
CCCCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004730774	0	31	-1.0	-44.41	276.11	2.21	-42.20
CCCCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004730775	0	37	-1.0	-47.07	325.69	1.42	-45.65
CCCCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004730776	0	32	-1.0	-51.38	286.73	1.82	-49.56
CCCCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004730776	1	32	-1.0	-53.38	287.35	1.43	-51.95
CCCCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004730777	0	37	-1.0	-46.25	311.05	3.54	-42.71
CCCCS(=O)(=O)[N-]C(=O)CC(OCC)C(C)C	REAL250004730778	0	42	-1.0	-50.30	340.47	3.32	-46.98
CCCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004730779	0	36	-1.0	-56.00	317.29	1.83	-54.17
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004730780	0	33	-1.0	-53.84	294.40	2.42	-51.42
CCCCS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004730781	0	35	-1.0	-45.56	303.13	1.94	-43.62
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCCC	REAL250004730782	0	37	-1.0	-47.57	315.52	4.14	-43.43
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004730783	0	33	-1.0	-51.28	305.83	4.39	-46.89
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004730784	0	34	-1.0	-52.01	311.81	4.27	-47.74
CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004730785	0	30	-1.0	-45.45	292.10	3.60	-41.85
CCCCS(=O)(=O)[N-]C(=O)C1CCC(CC)O1	REAL250004730786	0	37	-1.0	-53.66	309.57	2.66	-51.00
CCCCS(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004730787	0	39	-1.0	-49.14	306.99	4.32	-44.82
CCCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004730788	0	42	-1.0	-49.29	326.28	4.35	-44.94
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004730789	0	33	-1.0	-58.17	293.82	3.72	-54.45
CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1CC	REAL250004730790	0	35	-1.0	-54.52	298.80	2.44	-52.08
CCCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004730791	0	37	-1.0	-47.81	309.49	4.63	-43.18
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1CC	REAL250004730792	0	37	-1.0	-48.72	325.65	2.64	-46.08
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004730793	0	32	-1.0	-55.45	286.25	1.78	-53.67
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004730794	0	33	-1.0	-51.14	294.01	2.57	-48.57
CCCCS(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004730795	0	30	-1.0	-47.89	294.77	2.38	-45.51
CCCCS(=O)(=O)[N-]C(=O)C(CCC)C(C)C	REAL250004730796	0	41	-1.0	-47.68	324.03	4.51	-43.17
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004730797	0	36	-1.0	-48.39	315.93	4.36	-44.03
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004730798	0	37	-1.0	-54.05	313.56	4.37	-49.68
CCCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1C	REAL250004730799	0	33	-1.0	-48.31	301.72	4.16	-44.15
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OCC	REAL250004730800	0	36	-1.0	-57.06	315.83	1.75	-55.31
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004730801	0	33	-1.0	-56.46	293.98	0.84	-55.62
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)N=C1	REAL250004730802	0	36	-1.0	-47.21	317.92	0.69	-46.52
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C(C)C)CC1	REAL250004730803	0	45	-1.0	-48.96	349.39	4.90	-44.06
CCCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004730804	0	37	-1.0	-56.98	319.65	2.20	-54.78
CCCCS(=O)(=O)[N-]C(=O)C(CCC)CCC	REAL250004730805	0	41	-1.0	-48.17	329.40	4.70	-43.47
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1Cl	REAL250004730806	0	33	-1.0	-53.36	300.21	4.08	-49.28
CCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004730807	0	42	-1.0	-47.02	319.12	4.04	-42.98
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004730808	0	36	-1.0	-61.50	317.27	4.36	-57.14
CCCCS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004730809	0	29	-1.0	-50.74	276.24	2.34	-48.40
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004730810	0	36	-1.0	-46.65	303.36	1.03	-45.62
CCCCS(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004730811	0	40	-1.0	-47.69	318.74	1.92	-45.77
CCCCS(=O)(=O)[N-]C(=O)CN(C)CC1=CC=CC=C1	REAL250004730812	0	41	-1.0	-48.80	342.04	2.66	-46.14
C=CC(CC(=O)[N-]S(=O)(=O)CCCC)C1=CC=CC=C1	REAL250004730813	0	40	-1.0	-47.14	340.67	5.40	-41.74
CCCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CC(C)=C1F	REAL250004730814	0	33	-1.0	-60.77	303.30	3.55	-57.22
CCCCS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004730815	0	32	-1.0	-48.62	295.05	2.67	-45.95
CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)OCC)CC1	REAL250004730816	0	36	-1.0	-48.21	316.26	3.27	-44.94
CCCCS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004730817	0	33	-1.0	-49.63	291.88	2.41	-47.22
CCCCS(=O)(=O)[N-]C(=O)CN(CC)C1=CC=CC=C1	REAL250004730818	0	41	-1.0	-50.07	343.96	4.79	-45.28
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC(C)=CN12	REAL250004730819	0	36	-1.0	-56.70	314.75	4.27	-52.43
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)F	REAL250004730820	0	33	-1.0	-57.74	303.22	1.52	-56.22
CCCCS(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004730821	0	37	-1.0	-50.01	317.90	1.66	-48.35
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=N1	REAL250004730822	0	35	-1.0	-52.11	311.39	0.85	-51.26
CCCCS(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004730823	0	38	-1.0	-54.38	318.21	4.50	-49.88
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004730824	0	33	-1.0	-46.24	291.38	3.72	-42.52
CCCCS(=O)(=O)[N-]C(=O)C(CC)SC	REAL250004730825	0	33	-1.0	-46.45	293.76	2.36	-44.09
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)S1	REAL250004730826	0	35	-1.0	-49.72	319.28	2.18	-47.54
CCCCS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004730827	0	37	-1.0	-52.06	308.52	2.65	-49.41
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004730828	0	31	-1.0	-47.42	290.02	-2.21	-49.63
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2N1	REAL250004730829	0	37	-1.0	-51.21	323.45	3.41	-47.80
CCCCS(=O)(=O)[N-]C(=O)C1CCN(C(=O)CC)C1	REAL250004730830	0	40	-1.0	-54.87	335.41	1.98	-52.89
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004730831	0	38	-1.0	-49.52	324.05	3.07	-46.45
CCCCS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CC1	REAL250004730832	0	45	-1.0	-48.52	345.16	4.74	-43.78
CCCCS(=O)(=O)[N-]C(=O)COC(C)CC	REAL250004730833	0	36	-1.0	-51.14	306.94	2.39	-48.75
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1C	REAL250004730834	0	33	-1.0	-46.58	301.71	4.17	-42.41
CCCCS(=O)(=O)[N-]C(=O)CCC(C)C1=CC=CC=C1	REAL250004730835	0	42	-1.0	-49.22	348.51	5.55	-43.67
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004730836	0	33	-1.0	-63.77	300.25	1.01	-62.76
CCCCS(=O)(=O)[N-]C(=O)CCCNC(=O)OCC	REAL250004730837	0	40	-1.0	-48.31	346.32	0.07	-48.24
CCCCS(=O)(=O)[N-]C(=O)CC1CCCCC1(C)C	REAL250004730838	0	45	-1.0	-49.02	337.90	4.48	-44.54
CCCCS(=O)(=O)[N-]C(=O)CC1CSCCS1	REAL250004730839	0	35	-1.0	-48.93	313.74	3.45	-45.48
CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004730840	0	37	-1.0	-53.47	312.39	2.33	-51.14
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004730841	0	32	-1.0	-54.53	293.66	1.32	-53.21
CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CS1	REAL250004730842	0	32	-1.0	-48.95	293.60	1.38	-47.57
CCCCS(=O)(=O)[N-]C(=O)C1CCOC(CCC)C1	REAL250004730843	0	43	-1.0	-48.49	341.93	2.98	-45.51
CCCCS(=O)(=O)[N-]C(=O)CCCC1=CSC=C1	REAL250004730844	0	36	-1.0	-48.42	324.22	4.13	-44.29
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004730845	0	35	-1.0	-63.28	311.71	3.52	-59.76
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004730846	0	35	-1.0	-51.31	310.19	3.45	-47.86
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CC)C=C1	REAL250004730847	0	38	-1.0	-53.14	332.00	4.31	-48.83
CCCCS(=O)(=O)[N-]C(=O)CCCCCCC(C)=O	REAL250004730848	0	43	-1.0	-51.49	362.02	4.43	-47.06
CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004730849	0	37	-1.0	-51.71	299.86	3.43	-48.28
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004730850	0	36	-1.0	-51.00	313.99	2.88	-48.12
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004730851	0	32	-1.0	-64.75	296.61	2.09	-62.66
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004730852	0	36	-1.0	-49.88	313.90	3.28	-46.60
CCCCS(=O)(=O)[N-]C(=O)[C@H](OC)C1=CC=CC=C1	REAL250004730853	0	37	-1.0	-53.13	323.48	3.67	-49.46
CCCCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004730854	0	40	-1.0	-50.74	324.89	6.27	-44.47
CCCCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004730855	0	34	-1.0	-51.36	294.34	2.92	-48.44
CCCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)NC(C)=O	REAL250004730856	0	42	-1.0	-45.71	345.40	1.69	-44.02
CCCCS(=O)(=O)[N-]C(=O)CCCCC(C)CC	REAL250004730857	0	44	-1.0	-47.39	353.12	4.90	-42.49
CCCCS(=O)(=O)[N-]C(=O)CN(C)C1CCSC1	REAL250004730858	0	39	-1.0	-46.55	325.84	1.35	-45.20
CCCCS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004730858	1	40	0.0	-41.63	326.25	3.55	-38.08
CCCCS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004730858	1	40	0.0	-40.54	327.64	3.56	-36.98
CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)ON=C1C	REAL250004730859	0	36	-1.0	-48.93	321.78	3.37	-45.56
CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)C=C1C	REAL250004730860	0	42	-1.0	-50.41	346.84	5.30	-45.11
CCCCS(=O)(=O)[N-]C(=O)COCCCOC	REAL250004730861	0	37	-1.0	-52.05	321.08	0.72	-51.33
CCCCCC(CC)C(=O)[N-]S(=O)(=O)CCCC	REAL250004730862	0	44	-1.0	-47.60	350.35	5.52	-42.08
CCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(C)C=C1	REAL250004730863	0	42	-1.0	-48.63	350.52	5.55	-43.08
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004730864	0	29	-1.0	-52.30	281.67	1.55	-50.75
CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004730865	0	38	-1.0	-48.01	312.47	2.73	-45.28
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004730866	0	30	-1.0	-51.94	286.13	0.89	-51.05
C=CCCOCCCCC(=O)[N-]S(=O)(=O)CCCC	REAL250004730867	0	43	-1.0	-47.32	364.16	3.58	-43.74
CCCCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004730868	0	36	-1.0	-51.37	300.21	1.98	-49.39
CCCCS(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004730869	0	36	-1.0	-47.98	319.22	4.43	-43.55
CCCCS(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004730870	0	39	-1.0	-47.75	325.18	1.75	-46.00
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004730871	0	37	0.0	-61.83	319.23	5.07	-56.76
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=NC=C2C=C1	REAL250004730871	1	36	-1.0	-47.05	309.85	4.72	-42.33
CCCCS(=O)(=O)[N-]C(=O)CSC1=NN=NN1C	REAL250004730872	0	32	-1.0	-45.10	304.56	0.21	-44.89
CCCCS(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C21	REAL250004730873	0	39	-1.0	-50.90	329.38	3.08	-47.82
CCCCS(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004730874	0	38	-1.0	-50.09	322.15	3.86	-46.23
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(SC)=C1	REAL250004730875	0	33	-1.0	-49.98	307.62	2.41	-47.57
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C(CC)=C1	REAL250004730876	0	42	-1.0	-54.12	345.88	5.58	-48.54
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=CC(C)=C1	REAL250004730877	0	42	-1.0	-48.74	355.56	5.74	-43.00
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1OC	REAL250004730878	0	36	-1.0	-56.92	315.57	1.45	-55.47
CCCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004730879	0	33	-1.0	-56.81	295.12	0.52	-56.29
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004730880	0	38	-1.0	-48.77	319.05	2.74	-46.03
CCCCS(=O)(=O)[N-]C(=O)CC(CCC)CCC	REAL250004730881	0	44	-1.0	-48.62	344.99	4.63	-43.99
CCCCS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004730882	0	32	-1.0	-47.91	292.46	2.56	-45.35
CCCCS(=O)(=O)[N-]C(=O)C=C(CCC)CCC	REAL250004730883	0	42	-1.0	-49.25	344.09	4.90	-44.35
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004730884	0	34	-1.0	-55.01	305.00	1.47	-53.54
CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004730885	0	38	-1.0	-49.47	315.14	2.78	-46.69
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=S=NC2=C1	REAL250004730886	0	31	-1.0	-49.95	293.09	1.38	-48.57
CCCCS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004730887	0	35	-1.0	-47.17	302.20	3.31	-43.86
CCCCS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004730888	0	36	-1.0	-48.94	313.80	3.17	-45.77
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(OC)C(C)=C1	REAL250004730889	0	40	-1.0	-51.76	342.46	3.93	-47.83
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)NC1=O	REAL250004730890	0	36	-1.0	-66.00	309.36	1.50	-64.50
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004730891	0	34	-1.0	-45.16	297.18	1.58	-43.58
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004730892	0	32	-1.0	-50.00	286.05	-1.05	-51.05
CCCCS(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004730893	0	33	-1.0	-61.85	299.94	2.08	-59.77
CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004730894	0	39	-1.0	-49.89	325.43	4.65	-45.24
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC#N	REAL250004730895	0	37	-1.0	-46.96	327.91	4.49	-42.47
C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCCC	REAL250004730896	0	37	-1.0	-62.68	327.07	3.03	-59.65
CCCCS(=O)(=O)[N-]C(=O)C(CC#N)C1=CC=CC=C1	REAL250004730897	0	37	-1.0	-48.44	326.44	4.80	-43.64
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1CC	REAL250004730898	0	36	-1.0	-53.12	312.98	2.01	-51.11
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)N=C1	REAL250004730899	0	39	-1.0	-52.05	331.31	2.73	-49.32
CCCCS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004730900	0	26	-1.0	-41.46	263.16	1.80	-39.66
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC(C)=CC(C)=C1	REAL250004730901	0	40	-1.0	-51.60	344.07	5.44	-46.16
CCCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004730902	0	37	-1.0	-58.85	322.22	0.89	-57.96
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004730903	0	35	-1.0	-47.88	307.57	2.63	-45.25
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004730904	0	35	-1.0	-52.33	304.72	3.33	-49.00
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004730905	0	35	-1.0	-52.49	310.08	3.40	-49.09
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OCC	REAL250004730906	0	38	-1.0	-55.29	325.27	3.53	-51.76
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1F	REAL250004730907	0	34	-1.0	-60.51	302.80	2.38	-58.13
CCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004730908	0	42	-1.0	-50.07	327.48	4.05	-46.02
CCCCS(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004730909	0	33	-1.0	-49.57	301.21	1.39	-48.18
CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(F)=C1	REAL250004730910	0	35	-1.0	-45.14	314.00	2.70	-42.44
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004730911	0	30	-1.0	-46.31	291.53	3.60	-42.71
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004730912	0	33	-1.0	-52.73	296.23	4.43	-48.30
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004730912	1	34	0.0	-65.74	299.66	4.92	-60.82
CCCCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004730913	0	34	-1.0	-44.94	301.39	-1.38	-46.32
CCCCS(=O)(=O)[N-]C(=O)CCCSC(C)(C)C	REAL250004730914	0	42	-1.0	-49.26	353.90	4.62	-44.64
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004730915	0	35	-1.0	-51.79	305.10	3.33	-48.46
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004730916	0	35	-1.0	-56.52	305.64	3.47	-53.05
CCCCS(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004730917	0	37	-1.0	-52.00	304.17	3.99	-48.01
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004730918	0	35	-1.0	-46.88	307.62	2.65	-44.23
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004730919	0	35	-1.0	-50.86	306.92	2.64	-48.22
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC(C)=CC=C2O1	REAL250004730920	0	35	-1.0	-53.74	314.89	2.11	-51.63
C=C(C)C(CC(=O)[N-]S(=O)(=O)CCCC)OCC	REAL250004730921	0	40	-1.0	-50.06	339.58	3.38	-46.68
CCCCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004730922	0	40	-1.0	-50.69	340.74	5.64	-45.05
CCCCS(=O)(=O)[N-]C(=O)C(C)C(CC)CC	REAL250004730923	0	41	-1.0	-46.78	316.80	3.70	-43.08
CCCCS(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1	REAL250004730924	0	39	-1.0	-50.15	333.01	2.60	-47.55
CCCCS(=O)(=O)[N-]C(=O)CC1CCC(OC)CC1	REAL250004730925	0	43	-1.0	-49.07	341.55	3.00	-46.07
CCCCS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004730926	0	37	-1.0	-49.09	305.73	1.53	-47.56
CCCCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N(C)N=C1	REAL250004730927	0	37	-1.0	-54.58	323.08	2.40	-52.18
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004730928	0	35	-1.0	-56.35	312.34	3.52	-52.83
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(CC)O1	REAL250004730929	0	37	-1.0	-51.96	327.30	3.91	-48.05
CCCCS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004730930	0	30	-1.0	-48.24	276.38	1.63	-46.61
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004730931	0	37	-1.0	-51.68	319.20	2.86	-48.82
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004730932	0	32	-1.0	-56.28	290.38	1.80	-54.48
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004730932	1	32	-1.0	-43.97	289.38	2.01	-41.96
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004730933	0	31	-1.0	-46.14	283.85	-0.41	-46.55
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)S1	REAL250004730934	0	36	-1.0	-51.85	322.98	4.11	-47.74
CCCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CN=C1	REAL250004730935	0	37	-1.0	-48.62	327.97	2.48	-46.14
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004730936	0	37	-1.0	-57.07	316.33	1.51	-55.56
CCCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)N=C1C	REAL250004730937	0	37	-1.0	-53.03	314.70	0.97	-52.06
CCCCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004730938	0	35	-1.0	-49.20	295.22	1.35	-47.85
CCCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=C1	REAL250004730939	0	33	-1.0	-56.68	303.44	4.37	-52.31
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=C1	REAL250004730940	0	39	-1.0	-48.78	334.23	5.05	-43.73
CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004730941	0	33	-1.0	-47.87	294.40	2.35	-45.52
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2CC2)O1	REAL250004730942	0	36	-1.0	-50.44	317.52	0.54	-49.90
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C2COCC2=C1	REAL250004730943	0	38	-1.0	-48.51	327.31	2.91	-45.60
CCCCS(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004730944	0	44	-1.0	-48.84	346.73	4.38	-44.46
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004730945	0	35	-1.0	-48.28	311.99	1.61	-46.67
CCCCS(=O)(=O)[N-]C(=O)CC1CCOC(C)(C)C1	REAL250004730946	0	43	-1.0	-47.09	336.99	2.61	-44.48
CCCCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CO1	REAL250004730947	0	34	-1.0	-47.93	309.91	-0.57	-48.50
CCCCS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004730948	0	36	-1.0	-47.65	297.82	-1.42	-49.07
CCCCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004730949	0	44	0.0	-35.46	332.74	3.62	-31.84
CCCCS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004730950	0	31	-1.0	-54.98	289.85	-2.23	-57.21
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004730951	0	38	-1.0	-55.50	326.43	4.05	-51.45
CCCCS(=O)(=O)[N-]C(=O)CC1CCOC(CC)C1	REAL250004730952	0	43	-1.0	-46.85	344.21	3.05	-43.80
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004730953	0	33	-1.0	-58.44	296.02	2.20	-56.24
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004730954	0	42	-1.0	-46.29	308.89	4.46	-41.83
CCCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004730955	0	30	-1.0	-47.92	290.71	0.34	-47.58
CCCCS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004730956	0	29	-1.0	-45.05	271.06	1.16	-43.89
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=NO1	REAL250004730957	0	32	-1.0	-42.91	302.85	0.96	-41.95
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(CC)=C1	REAL250004730958	0	36	-1.0	-59.31	314.18	1.91	-57.40
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004730959	0	33	-1.0	-53.46	300.13	0.52	-52.94
CCCCS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004730960	0	36	-1.0	-48.01	298.01	-1.68	-49.69
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004730961	0	33	-1.0	-52.32	300.56	1.52	-50.80
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004730962	0	37	-1.0	-51.90	299.56	1.28	-50.62
C#CCCCCCC(=O)[N-]S(=O)(=O)CCCC	REAL250004730963	0	37	-1.0	-49.22	323.10	4.26	-44.96
CCCCS(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004730964	0	42	-1.0	-49.78	328.14	4.14	-45.64
CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004730965	0	39	-1.0	-49.50	315.57	3.65	-45.85
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=C1	REAL250004730966	0	36	-1.0	-50.90	316.39	2.35	-48.55
CCCCS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004730967	0	36	-1.0	-48.95	306.04	1.24	-47.71
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004730968	0	36	-1.0	-50.88	310.95	3.52	-47.36
CCCCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004730969	0	36	-1.0	-49.73	308.27	4.13	-45.60
CCCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004730970	0	36	-1.0	-49.68	308.24	4.13	-45.55
CCCCS(=O)(=O)[N-]C(=O)C1CCOC(CC)C1	REAL250004730971	0	40	-1.0	-49.00	326.51	2.35	-46.65
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)C)N=C1	REAL250004730972	0	39	-1.0	-50.74	331.74	3.16	-47.58
CCCCS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004730973	0	39	-1.0	-49.45	328.63	2.18	-47.27
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004730974	0	34	-1.0	-50.30	295.67	0.99	-49.31
C=CCC1(C(=O)[N-]S(=O)(=O)CCCC)CCC1	REAL250004730975	0	37	-1.0	-49.42	306.82	4.17	-45.25
CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004730976	0	35	-1.0	-57.28	305.99	-0.25	-57.53
CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004730977	0	37	-1.0	-49.40	313.67	4.67	-44.73
CCCCS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004730978	0	37	-1.0	-51.15	304.55	1.60	-49.55
CCCCS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004730979	0	37	-1.0	-46.23	301.37	1.45	-44.78
CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004730980	0	40	-1.0	-57.92	327.31	2.84	-55.08
CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=CS1	REAL250004730981	0	30	-1.0	-51.15	293.72	3.05	-48.10
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004730982	0	40	-1.0	-52.32	334.68	5.62	-46.70
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004730983	0	35	-1.0	-50.86	306.92	2.64	-48.22
CCCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004730984	0	27	-1.0	-48.02	277.02	2.47	-45.55
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004730985	0	34	-1.0	-48.42	301.90	2.44	-45.98
CCCCS(=O)(=O)[N-]C(=O)C1=NC=CN2C=C(C)N=C12	REAL250004730986	0	35	-1.0	-67.04	313.29	2.45	-64.59
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004730987	0	39	-1.0	-49.84	306.86	3.47	-46.37
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004730988	0	27	-1.0	-48.77	277.16	2.51	-46.26
CCCCS(=O)(=O)[N-]C(=O)CCCCC1=NNN=C1	REAL250004730989	0	38	-1.0	-49.36	329.52	1.04	-48.32
CCCCS(=O)(=O)[N-]C(=O)CCCCC1=CNN=N1	REAL250004730989	1	38	-1.0	-53.59	329.62	1.12	-52.47
CCCCS(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004730990	0	40	-1.0	-52.79	319.42	1.98	-50.81
CCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)CCCC	REAL250004730991	0	47	-1.0	-50.23	366.41	5.12	-45.11
CCCCS(=O)(=O)[N-]C(=O)CC1=CN(CC)N=C1	REAL250004730992	0	36	-1.0	-51.37	315.69	2.27	-49.10
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004730993	0	36	-1.0	-51.54	313.53	2.11	-49.43
CCCCS(=O)(=O)[N-]C(=O)C1CCCC(C(N)=O)C1	REAL250004730994	0	40	-1.0	-50.49	322.71	-0.37	-50.86
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC	REAL250004730995	0	39	-1.0	-49.75	327.07	4.76	-44.99
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(C)=O)C1(C)C	REAL250004730996	0	41	-1.0	-57.48	324.43	3.88	-53.60
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1OC	REAL250004730997	0	37	-1.0	-58.76	317.68	4.09	-54.67
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004730998	0	32	-1.0	-52.61	286.39	2.02	-50.59
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004730999	0	33	-1.0	-53.74	304.86	3.37	-50.37
CCCCS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004731000	0	34	-1.0	-49.03	298.15	0.36	-48.67
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCOC	REAL250004731001	0	37	-1.0	-47.34	323.38	1.09	-46.25
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)CCCC	REAL250004731002	0	40	-1.0	-51.61	328.04	2.17	-49.44
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](CC)CC1	REAL250004731003	0	42	-1.0	-49.01	332.57	4.43	-44.58
CCCCS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004731004	0	39	-1.0	-49.49	310.21	3.64	-45.85
CCCCS(=O)(=O)[N-]C(=O)C1=NN(CCOC)C=C1	REAL250004731005	0	37	-1.0	-57.08	327.79	0.60	-56.48
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004731006	0	34	-1.0	-56.50	296.55	-0.97	-57.47
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004731007	0	33	-1.0	-48.30	289.70	2.04	-46.26
CCCCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004731008	0	32	-1.0	-42.44	298.39	2.87	-39.57
CCCCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004731009	0	37	-1.0	-52.28	299.93	3.83	-48.45
CCCCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004731010	0	32	-1.0	-46.80	287.54	0.37	-46.43
CCCCS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004731011	0	36	-1.0	-49.58	300.64	2.58	-47.00
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NN1C	REAL250004731012	0	36	-1.0	-52.52	312.90	3.42	-49.10
CCCCS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004731013	0	34	-1.0	-55.38	293.33	0.59	-54.79
CCCCS(=O)(=O)[N-]C(=O)C1(OC)CCCCC1	REAL250004731014	0	40	-1.0	-49.18	317.89	2.21	-46.97
CCCCS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004731015	0	39	-1.0	-50.11	310.03	3.49	-46.62
CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004731016	0	40	-1.0	-53.32	319.94	3.02	-50.30
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004731017	0	32	-1.0	-52.91	290.83	0.86	-52.05
CCCCS(=O)(=O)[N-]C(=O)CC1CC(OCC)C1	REAL250004731018	0	40	-1.0	-52.13	334.47	2.64	-49.49
CCCCS(=O)(=O)[N-]C(=O)C1=NNC2=C1CCCCC2	REAL250004731019	0	40	-1.0	-58.25	324.31	2.16	-56.09
CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCCCC2=NN1	REAL250004731019	1	40	-1.0	-48.89	324.34	2.15	-46.74
CCCCS(=O)(=O)[N-]C(=O)C1CCCC[N@@H+]1CCC	REAL250004731020	0	45	0.0	-38.55	348.20	4.32	-34.23
CCCCS(=O)(=O)[N-]C(=O)C1CCCC[N@H+]1CCC	REAL250004731020	1	45	0.0	-38.54	348.21	4.32	-34.22
CCCCS(=O)(=O)[N-]C(=O)C1CCCCN1CCC	REAL250004731020	1	44	-1.0	-51.66	345.38	2.13	-49.53
CCCCS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004731021	0	34	-1.0	-44.84	291.74	-1.33	-46.17
C=CCC(C(=O)[N-]S(=O)(=O)CCCC)C1=CC=CC=C1	REAL250004731022	0	40	-1.0	-49.12	337.77	5.94	-43.18
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=C(OC)N=C1	REAL250004731023	0	36	-1.0	-49.06	323.17	-1.15	-50.21
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(COC)=C1	REAL250004731024	0	40	-1.0	-49.71	346.41	3.33	-46.38
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004731025	0	36	-1.0	-46.53	313.00	1.95	-44.58
CCCCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004731026	0	33	-1.0	-47.89	281.31	2.54	-45.35
CCCCS(=O)(=O)[N-]C(=O)C1=COC(CC)=N1	REAL250004731027	0	32	-1.0	-52.72	289.68	-1.05	-53.77
CCCCS(=O)(=O)[N-]C(=O)C1=COC(OCC)=N1	REAL250004731028	0	33	-1.0	-50.98	301.00	-2.64	-53.62
CCCCS(=O)(=O)[N-]C(=O)C1CCCCS1(=O)=O	REAL250004731029	0	36	-1.0	-63.63	313.05	-0.75	-64.38
CCCCS(=O)(=O)[N-]C(=O)[C@H](C)OCC1=CC=CC=C1	REAL250004731030	0	40	-1.0	-53.09	346.04	4.60	-48.49
CCCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004731031	0	37	-1.0	-54.69	323.61	2.17	-52.52
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(Cl)=C1	REAL250004731032	0	32	-1.0	-45.39	302.60	2.29	-43.10
CCCCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004731033	0	37	-1.0	-50.06	303.48	3.75	-46.31
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004731034	0	31	-1.0	-58.04	292.20	3.28	-54.76
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)CCCC	REAL250004731035	0	47	0.0	-39.17	370.64	5.07	-34.10
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)CCCC	REAL250004731035	1	47	0.0	-39.13	370.64	5.07	-34.06
CCCCCCN(C)CC(=O)[N-]S(=O)(=O)CCCC	REAL250004731035	1	46	-1.0	-47.52	368.92	2.82	-44.70
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O	REAL250004731036	0	40	-1.0	-59.89	330.57	2.99	-56.90
CCCCS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004731037	0	39	-1.0	-48.75	308.92	3.64	-45.11
CCCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=N1	REAL250004731038	0	37	-1.0	-52.40	329.45	2.60	-49.80
CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004731039	0	36	-1.0	-49.67	308.26	4.13	-45.54
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(OCC)C=N1	REAL250004731040	0	35	-1.0	-48.15	313.63	-1.33	-49.48
CCCCS(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004731041	0	30	-1.0	-47.34	293.71	3.18	-44.16
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004731042	0	35	-1.0	-56.67	307.91	2.40	-54.27
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004731043	0	39	-1.0	-56.05	327.54	3.61	-52.44
CCCCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004731044	0	33	-1.0	-51.00	281.38	2.61	-48.39
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004731045	0	34	-1.0	-49.00	303.40	3.87	-45.13
CCCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004731046	0	36	-1.0	-47.40	304.62	3.29	-44.11
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004731047	0	34	-1.0	-51.00	308.92	3.92	-47.08
CCCCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004731048	0	34	-1.0	-61.63	306.94	0.84	-60.79
CCCCS(=O)(=O)[N-]C(=O)C1(COCC)CC1	REAL250004731049	0	37	-1.0	-52.86	314.25	2.83	-50.03
CCCCS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004731050	0	37	-1.0	-53.61	302.87	2.79	-50.82
CCCCS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004731051	0	31	-1.0	-50.53	291.08	2.38	-48.15
CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1CC	REAL250004731052	0	42	-1.0	-48.26	321.47	4.13	-44.13
CCCCS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004731053	0	37	-1.0	-51.65	317.65	4.88	-46.77
CCCCS(=O)(=O)[N-]C(=O)C(C)(CC)CCC	REAL250004731054	0	41	-1.0	-50.48	323.41	3.56	-46.92
CCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004731055	0	39	-1.0	-46.79	317.28	3.65	-43.14
CCCCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004731056	0	43	0.0	-55.87	341.70	4.40	-51.47
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004731057	0	30	-1.0	-48.48	274.46	2.31	-46.17
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004731058	0	30	-1.0	-45.19	298.61	3.34	-41.85
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C1CC1	REAL250004731059	0	38	-1.0	-47.02	327.93	3.25	-43.77
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1C	REAL250004731060	0	33	-1.0	-48.97	298.84	4.08	-44.89
CCCCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004731061	0	37	-1.0	-49.22	297.11	1.42	-47.80
CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004731062	0	36	-1.0	-50.63	293.38	1.70	-48.93
CCCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004731063	0	32	-1.0	-55.60	295.77	1.31	-54.29
CCCCS(=O)(=O)[N-]C(=O)C1CCCC2=NN(C)C=C21	REAL250004731064	0	40	-1.0	-51.27	331.28	3.25	-48.02
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004731065	0	31	-1.0	-43.20	290.40	2.22	-40.98
CCCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004731066	0	36	-1.0	-45.43	307.71	3.43	-42.00
CCCCS(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004731067	0	43	-1.0	-47.98	346.16	2.97	-45.01
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004731068	0	40	-1.0	-54.06	334.69	5.60	-48.46
CCCCS(=O)(=O)[N-]C(=O)C(OC)C1=CN(C)N=C1	REAL250004731069	0	37	-1.0	-55.15	327.20	1.40	-53.75
CCCCS(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004731070	0	36	-1.0	-52.76	296.31	1.69	-51.07
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C(C)=O)=C1	REAL250004731071	0	38	-1.0	-48.90	325.50	4.10	-44.80
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004731072	0	33	-1.0	-48.48	299.67	2.59	-45.89
CCCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004731073	0	33	-1.0	-45.93	288.19	2.68	-43.25
CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)SC(C)=N1	REAL250004731074	0	35	-1.0	-52.55	317.59	2.01	-50.54
CCCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CS1	REAL250004731075	0	35	-1.0	-48.50	319.32	2.12	-46.38
CCCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004731076	0	41	0.0	-38.84	313.40	2.98	-35.86
CCCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004731076	1	40	-1.0	-46.13	311.36	0.87	-45.26
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004731077	0	34	-1.0	-46.83	305.18	1.64	-45.19
CCCCS(=O)(=O)[N-]C(=O)C(C1=CC=CN=C1)C(C)C	REAL250004731078	0	41	-1.0	-50.48	337.77	4.12	-46.36
CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1	REAL250004731079	0	33	-1.0	-51.79	291.19	2.47	-49.32
CCCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1=CC=CC=C1	REAL250004731080	0	40	-1.0	-51.21	335.17	5.43	-45.78
CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F	REAL250004731081	0	35	-1.0	-40.28	299.47	2.67	-37.61
CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004731082	0	33	-1.0	-56.92	307.09	1.84	-55.08
CCCCS(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004731083	0	36	-1.0	-52.49	316.22	0.27	-52.22
CCCCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004731084	0	37	-1.0	-49.58	302.17	1.48	-48.10
CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004731085	0	34	-1.0	-49.35	301.70	0.78	-48.57
CCCCS(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=C2	REAL250004731086	0	40	-1.0	-48.12	333.41	2.98	-45.14
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004731087	0	37	-1.0	-48.51	325.67	5.04	-43.47
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004731088	0	34	-1.0	-57.76	293.33	2.98	-54.78
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)=NC2=C1	REAL250004731089	0	35	-1.0	-54.60	312.54	0.69	-53.91
CCCCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)OC2=CC=C1	REAL250004731090	0	35	-1.0	-64.51	312.14	0.90	-63.61
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCOCC1	REAL250004731091	0	43	-1.0	-50.05	330.36	2.24	-47.81
CCCCS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004731092	0	37	-1.0	-48.59	301.17	1.28	-47.31
CCCCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004731093	0	43	-1.0	-50.56	327.87	4.55	-46.01
CCCCS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004731094	0	29	-1.0	-53.30	275.90	1.19	-52.11
CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004731095	0	36	-1.0	-52.57	311.18	3.09	-49.48
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(CC)=C1	REAL250004731096	0	35	-1.0	-50.17	306.87	2.65	-47.52
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004731097	0	29	-1.0	-44.57	280.80	1.66	-42.91
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004731098	0	38	-1.0	-54.84	320.07	3.41	-51.43
CCCCS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004731099	0	33	-1.0	-53.09	299.67	-0.24	-53.33
CCCCS(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004731100	0	34	-1.0	-47.98	299.82	3.05	-44.93
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004731101	0	32	-1.0	-47.03	296.50	1.59	-45.44
CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004731102	0	36	-1.0	-48.47	316.12	3.72	-44.75
CCCCS(=O)(=O)[N-]C(=O)CN1C=CC(C)=CC1=O	REAL250004731103	0	36	-1.0	-58.72	316.97	2.89	-55.83
CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CN21	REAL250004731104	0	37	-1.0	-44.68	315.92	3.44	-41.24
CCCCS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004731105	0	33	-1.0	-48.14	299.87	0.98	-47.16
CCCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004731106	0	42	-1.0	-47.02	339.63	4.62	-42.40
CCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004731107	0	38	-1.0	-45.31	318.16	2.92	-42.39
CCCCS(=O)(=O)[N-]C(=O)CC1CCCC(OC)C1	REAL250004731108	0	43	-1.0	-51.94	341.57	3.00	-48.94
CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004731109	0	34	-1.0	-48.59	303.02	4.23	-44.36
CCCCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004731110	0	35	-1.0	-49.93	296.65	0.96	-48.97
CCCCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004731111	0	32	-1.0	-50.55	278.46	0.06	-50.49
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC(C)C	REAL250004731112	0	42	-1.0	-52.27	342.52	5.56	-46.71
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004731113	0	32	-1.0	-49.23	285.73	1.87	-47.36
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004731114	0	32	-1.0	-45.01	281.38	2.01	-43.00
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004731115	0	38	-1.0	-52.98	328.50	1.18	-51.80
CCCCS(=O)(=O)[N-]C(=O)COC1CCC(C)CC1	REAL250004731116	0	43	-1.0	-52.59	346.56	4.21	-48.38
CCCCS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004731117	0	31	-1.0	-50.45	291.73	0.81	-49.64
CCCCS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004731118	0	37	-1.0	-49.25	300.95	1.44	-47.81
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004731119	0	35	-1.0	-56.72	310.02	3.85	-52.87
CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1OC	REAL250004731120	0	36	-1.0	-61.62	313.75	2.16	-59.46
CCCCS(=O)(=O)[N-]C(=O)C(OC)C(C)CC	REAL250004731121	0	39	-1.0	-49.54	318.46	3.25	-46.29
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004731122	0	37	-1.0	-51.59	325.89	0.39	-51.20
CCCCS(=O)(=O)[N-]C(=O)CCC(=O)OC(C)(C)C	REAL250004731123	0	41	-1.0	-46.08	341.70	3.45	-42.63
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004731124	0	32	-1.0	-48.02	291.83	-2.25	-50.27
CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004731125	0	27	-1.0	-50.68	266.37	1.49	-49.19
CCCCS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004731126	0	31	-1.0	-48.04	286.33	2.48	-45.56
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1Cl	REAL250004731127	0	33	-1.0	-52.57	302.89	4.17	-48.40
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=N1	REAL250004731128	0	36	-1.0	-54.19	314.38	1.25	-52.94
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004731129	0	42	0.0	-67.32	347.31	4.93	-62.39
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004731130	0	33	-1.0	-46.62	300.72	0.54	-46.08
CCCCS(=O)(=O)[N-]C(=O)C1(OCC)CCCC1	REAL250004731131	0	40	-1.0	-49.40	322.66	2.42	-46.98
CCCCS(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004731132	0	34	-1.0	-58.17	307.45	-1.47	-59.64
CCCCS(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)[C@@H](C)CC	REAL250004731133	0	42	-1.0	-58.81	338.33	2.60	-56.21
CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004731134	0	34	-1.0	-55.37	296.78	2.85	-52.52
CCCCS(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004731135	0	35	-1.0	-54.18	303.33	0.95	-53.23
CCCCS(=O)(=O)[N-]C(=O)C1CCOC1CC	REAL250004731136	0	37	-1.0	-49.27	302.86	1.40	-47.87
CCCCS(=O)(=O)[N-]C(=O)COCC1=NC=C(C)O1	REAL250004731137	0	36	-1.0	-56.42	323.23	-0.57	-56.99
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(COC)S1	REAL250004731138	0	33	-1.0	-50.25	310.71	-0.16	-50.41
CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004731139	0	34	-1.0	-48.94	290.88	0.60	-48.34
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=N1	REAL250004731140	0	38	-1.0	-53.07	330.08	0.36	-52.71
CCCCS(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004731141	0	44	-1.0	-47.49	351.05	4.64	-42.85
CCCCS(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004731142	0	42	-1.0	-49.55	342.66	2.57	-46.98
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004731143	0	30	-1.0	-52.68	281.99	2.71	-49.97
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004731144	0	33	-1.0	-52.72	290.62	2.25	-50.47
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004731145	0	37	-1.0	-51.07	319.25	4.98	-46.09
CCCCS(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004731146	0	43	-1.0	-49.41	342.12	5.57	-43.84
CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004731147	0	27	-1.0	-50.80	273.86	2.44	-48.36
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=C1	REAL250004731148	0	39	-1.0	-51.42	335.48	3.96	-47.46
CCCCS(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004731149	0	36	-1.0	-52.57	319.26	3.97	-48.60
CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=NN1C	REAL250004731150	0	37	-1.0	-54.08	326.65	1.58	-52.50
CCCCS(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004731151	0	37	-1.0	-52.49	307.86	2.05	-50.44
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1C	REAL250004731152	0	32	-1.0	-44.52	297.08	2.26	-42.26
CCCCS(=O)(=O)[N-]C(=O)C1=COC(CCC)=N1	REAL250004731153	0	35	-1.0	-52.17	311.18	-0.28	-52.45
CCCCS(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004731154	0	36	-1.0	-52.30	321.30	0.49	-51.81
CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004731155	0	34	0.0	-57.88	299.40	4.92	-52.96
CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004731155	1	33	-1.0	-47.78	295.97	4.41	-43.37
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004731156	0	33	-1.0	-53.58	295.56	2.37	-51.21
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004731157	0	34	-1.0	-50.26	300.13	1.53	-48.73
CCCCS(=O)(=O)[N-]C(=O)C1(OC)CCOCC1	REAL250004731158	0	38	-1.0	-49.13	299.70	1.55	-47.58
CCCCS(=O)(=O)[N-]C(=O)C1=C(COC)N=CS1	REAL250004731159	0	33	-1.0	-51.47	305.78	-0.30	-51.77
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004731160	0	38	-1.0	-54.21	324.08	5.42	-48.79
CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004731161	0	36	-1.0	-53.81	310.18	2.90	-50.91
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004731162	0	36	-1.0	-46.56	311.54	2.88	-43.68
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1COC	REAL250004731163	0	37	-1.0	-55.97	325.16	0.33	-55.64
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004731164	0	30	-1.0	-52.52	288.82	1.04	-51.48
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2S1	REAL250004731165	0	32	-1.0	-48.91	301.92	2.59	-46.32
CCCCS(=O)(=O)[N-]C(=O)C=CC1(C)CCOCC1	REAL250004731166	0	41	-1.0	-50.93	328.97	2.29	-48.64
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004731167	0	37	-1.0	-54.11	310.92	3.35	-50.76
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C(N)=O)C=N1	REAL250004731168	0	36	-1.0	-53.49	315.78	-1.42	-54.91
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004731169	0	37	-1.0	-48.70	301.70	3.41	-45.29
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(C)C2	REAL250004731170	0	38	-1.0	-62.10	324.83	4.47	-57.63
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C(C)C	REAL250004731171	0	41	-1.0	-51.23	344.97	3.66	-47.57
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004731172	0	36	-1.0	-52.44	321.24	1.65	-50.79
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2S1	REAL250004731173	0	32	-1.0	-52.93	301.93	2.47	-50.46
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004731174	0	35	-1.0	-52.10	309.96	3.52	-48.58
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C2=C1CCC2	REAL250004731175	0	40	-1.0	-55.73	331.81	5.50	-50.23
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004731176	0	30	-1.0	-50.94	278.27	2.64	-48.30
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C(C)=C1	REAL250004731177	0	39	-1.0	-60.21	334.34	2.72	-57.49
CCCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004731178	0	35	-1.0	-49.25	309.60	0.58	-48.67
CCCCS(=O)(=O)[N-]C(=O)C(CC)CC(F)(F)F	REAL250004731179	0	35	-1.0	-42.12	301.81	3.52	-38.60
CCCCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004731180	0	37	-1.0	-48.22	302.94	3.91	-44.31
CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1F	REAL250004731181	0	36	-1.0	-52.30	318.17	4.31	-47.99
CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(C)=C1	REAL250004731182	0	38	-1.0	-47.79	329.03	3.28	-44.51
CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004731183	0	34	-1.0	-45.75	302.37	2.43	-43.32
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)C)O1	REAL250004731184	0	38	-1.0	-49.79	328.36	0.31	-49.48
CCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)CC(C)C	REAL250004731185	0	47	-1.0	-48.36	363.16	5.75	-42.61
CCCCS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004731186	0	38	-1.0	-56.33	328.64	3.69	-52.64
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004731187	0	39	-1.0	-50.44	310.39	3.53	-46.91
CCCCS(=O)(=O)[N-]C(=O)C1CC12CCSCC2	REAL250004731188	0	38	-1.0	-48.92	321.06	4.04	-44.88
CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=CS1	REAL250004731189	0	35	-1.0	-49.61	313.42	2.00	-47.61
CCCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2N=C1C	REAL250004731190	0	35	-1.0	-46.79	307.43	3.22	-43.57
CCCCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004731191	0	27	-1.0	-46.81	267.54	1.46	-45.35
CCCCS(=O)(=O)[N-]C(=O)CN1C=C(C(C)=O)N=N1	REAL250004731192	0	34	-1.0	-51.70	311.94	0.13	-51.57
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004731193	0	39	-1.0	-50.09	323.55	4.15	-45.94
CCCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004731194	0	37	-1.0	-52.00	315.05	0.09	-51.91
CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004731195	0	42	-1.0	-49.82	324.51	4.04	-45.78
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCCC	REAL250004731196	0	35	-1.0	-47.09	299.35	1.23	-45.86
CCCCS(=O)(=O)[N-]C(=O)CC1CCOCC1OC	REAL250004731197	0	41	-1.0	-47.94	333.90	0.54	-47.40
CCCCS(=O)(=O)[N-]C(=O)C1CCCC1CCC	REAL250004731198	0	42	-1.0	-50.93	336.81	4.60	-46.33
CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004731199	0	30	-1.0	-49.01	287.11	1.05	-47.96
CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004731200	0	37	-1.0	-49.28	314.71	2.67	-46.61
CCCCS(=O)(=O)[N-]C(=O)CCCC(=O)C(C)(C)C	REAL250004731201	0	43	-1.0	-56.04	354.90	3.92	-52.12
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004731202	0	28	-1.0	-48.18	280.76	2.43	-45.75
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004731203	0	40	-1.0	-54.49	325.87	5.45	-49.04
CCCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)OC	REAL250004731204	0	40	-1.0	-50.27	345.25	4.43	-45.84
CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)CCC2	REAL250004731205	0	36	-1.0	-69.48	313.62	3.94	-65.54
CCCCS(=O)(=O)[N-]C(=O)C1CCCC1CC	REAL250004731206	0	39	-1.0	-50.37	310.61	3.65	-46.72
CCCCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004731207	0	35	-1.0	-49.17	301.04	1.31	-47.86
CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004731208	0	34	-1.0	-61.48	296.66	1.53	-59.95
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004731209	0	39	-1.0	-50.36	308.16	3.86	-46.50
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004731210	0	32	-1.0	-48.14	294.45	1.63	-46.51
CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004731211	0	34	-1.0	-55.08	297.09	1.52	-53.56
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004731212	0	35	-1.0	-55.30	294.80	2.42	-52.88
CCCCS(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)C(C)(C)C	REAL250004731213	0	42	-1.0	-45.63	335.95	1.64	-43.99
CCCCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004731214	0	31	-1.0	-49.09	286.44	2.76	-46.33
CCCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004731215	0	33	-1.0	-45.72	292.54	3.01	-42.71
CCCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004731216	0	36	-1.0	-52.96	315.56	2.11	-50.85
CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004731217	0	36	-1.0	-51.67	312.66	1.85	-49.82
CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004731218	0	33	-1.0	-47.36	301.67	2.14	-45.22
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(C)=C1	REAL250004731219	0	37	-1.0	-48.55	327.95	4.82	-43.73
CCCCS(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004731220	0	40	-1.0	-48.40	319.42	1.98	-46.42
CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004731221	0	32	-1.0	-50.85	289.52	-0.10	-50.95
CCCCS(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004731222	0	35	-1.0	-55.44	306.99	-2.40	-57.84
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C1CC1	REAL250004731223	0	36	-1.0	-49.13	321.59	3.38	-45.75
CCCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004731224	0	33	-1.0	-57.99	300.91	0.43	-57.56
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004731225	0	38	-1.0	-61.96	327.58	3.16	-58.80
CCCCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004731226	0	32	-1.0	-53.55	279.44	2.05	-51.50
CCCCS(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004731227	0	32	-1.0	-44.63	284.74	0.64	-43.99
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1C	REAL250004731228	0	41	-1.0	-49.32	340.35	3.66	-45.66
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)N=C1C	REAL250004731229	0	39	-1.0	-49.37	329.99	3.87	-45.50
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004731230	0	36	-1.0	-61.50	317.27	4.36	-57.14
CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1C	REAL250004731231	0	35	-1.0	-51.23	308.11	0.45	-50.78
CCCCS(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004731232	0	35	-1.0	-52.50	311.53	2.40	-50.10
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=C1	REAL250004731233	0	32	-1.0	-58.34	302.78	2.48	-55.86
CCCCS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004731234	0	34	-1.0	-48.85	292.78	3.27	-45.58
CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004731235	0	40	-1.0	-50.05	309.65	3.98	-46.07
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2N=C1	REAL250004731236	0	36	-1.0	-59.82	317.12	3.34	-56.48
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C=C1	REAL250004731237	0	40	-1.0	-57.12	334.22	4.40	-52.72
CCCCS(=O)(=O)[N-]C(=O)C(F)=CC1CCCCC1	REAL250004731238	0	40	-1.0	-47.03	333.29	4.57	-42.46
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004731239	0	30	-1.0	-51.47	281.78	2.62	-48.85
CCCCS(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004731240	0	36	-1.0	-52.73	317.98	1.91	-50.82
CCCCS(=O)(=O)[N-]C(=O)C(CCC)OC	REAL250004731241	0	36	-1.0	-49.59	307.10	2.19	-47.40
CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004731242	0	29	-1.0	-54.89	277.35	1.60	-53.29
CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004731243	0	33	-1.0	-55.08	295.99	-0.20	-55.28
CCCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004731244	0	27	-1.0	-55.59	265.24	2.01	-53.58
CCCCS(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004731245	0	39	-1.0	-48.91	318.62	1.55	-47.36
CCCCS(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004731246	0	35	-1.0	-59.38	305.00	0.26	-59.12
CCCCS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004731247	0	37	-1.0	-47.58	300.53	1.46	-46.12
CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004731248	0	40	-1.0	-51.44	324.56	3.10	-48.34
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004731249	0	32	-1.0	-53.33	286.19	-1.03	-54.36
CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004731250	0	30	-1.0	-48.17	287.89	3.57	-44.60
CCCCS(=O)(=O)[N-]C(=O)CCN1N=CN(C)C1=O	REAL250004731251	0	36	-1.0	-58.12	320.97	2.58	-55.54
CCCCS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004731252	0	34	-1.0	-52.80	302.71	1.61	-51.19
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004731253	0	32	-1.0	-49.47	293.25	1.58	-47.89
CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004731254	0	32	-1.0	-46.89	297.49	1.64	-45.25
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004731255	0	35	-1.0	-52.45	308.67	0.61	-51.84
CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004731256	0	39	-1.0	-45.84	308.22	3.68	-42.16
CCCCS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004731257	0	37	-1.0	-56.67	311.81	1.93	-54.74
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC)O1	REAL250004731258	0	35	-1.0	-49.79	307.53	-0.29	-50.08
CCCCS(=O)(=O)[N-]C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004731259	0	31	-1.0	-51.62	296.50	1.82	-49.80
CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004731260	0	33	-1.0	-51.34	295.63	-0.14	-51.48
CCCCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004731261	0	36	-1.0	-48.18	298.24	3.12	-45.06
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004731262	0	30	-1.0	-52.27	285.76	1.43	-50.84
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)S1	REAL250004731263	0	36	-1.0	-47.59	324.85	4.30	-43.29
CCCCS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004731264	0	37	-1.0	-53.11	309.06	0.23	-52.88
CCCCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004731265	0	34	-1.0	-46.29	293.30	2.91	-43.38
CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004731266	0	32	-1.0	-56.48	287.63	-1.36	-57.84
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCCC	REAL250004731267	0	35	-1.0	-52.11	316.51	4.68	-47.43
CCCCS(=O)(=O)[N-]C(=O)C1(COC)CCOCC1	REAL250004731268	0	41	-1.0	-49.77	329.01	0.69	-49.08
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004731269	0	38	-1.0	-54.13	325.19	3.01	-51.12
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004731270	0	38	-1.0	-61.37	327.33	5.09	-56.28
CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(=O)OCC	REAL250004731271	0	41	-1.0	-44.04	340.05	3.36	-40.68
CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)SC=N1	REAL250004731272	0	35	-1.0	-54.77	312.49	1.96	-52.81
CCCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004731273	0	33	-1.0	-61.96	301.87	1.20	-60.76
CCCCS(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004731274	0	39	-1.0	-48.71	329.10	4.88	-43.83
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004731275	0	32	-1.0	-46.89	296.79	1.76	-45.13
CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004731276	0	33	-1.0	-48.55	297.19	2.53	-46.02
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004731277	0	33	-1.0	-49.22	301.48	1.73	-47.49
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N1	REAL250004731278	0	34	-1.0	-46.92	312.52	1.17	-45.75
CCCCS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004731279	0	35	-1.0	-64.02	312.06	3.64	-60.38
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004731280	0	37	-1.0	-54.87	323.02	2.86	-52.01
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CCC)O1	REAL250004731281	0	38	-1.0	-49.22	329.03	0.48	-48.74
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004731282	0	35	-1.0	-49.56	307.79	2.44	-47.12
CCCCS(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)C2	REAL250004731283	0	34	-1.0	-45.16	309.46	3.51	-41.65
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004731284	0	39	-1.0	-51.44	319.65	1.39	-50.05
CCCCS(=O)(=O)[N-]C(=O)CC1=NC=CC=C1OC	REAL250004731285	0	36	-1.0	-56.24	314.70	1.13	-55.11
CCCCS(=O)(=O)[N-]C(=O)C(CCC)C1=CC=CC=N1	REAL250004731286	0	41	-1.0	-49.14	341.81	3.84	-45.30
CCCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)CC2	REAL250004731287	0	40	-1.0	-46.77	320.08	4.02	-42.75
CCCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004731288	0	31	-1.0	-47.80	271.47	-0.06	-47.86
CCCCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004731289	0	33	-1.0	-47.81	290.82	2.74	-45.07
CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)C=C1	REAL250004731290	0	37	-1.0	-58.45	314.81	3.70	-54.75
CCCCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004731291	0	30	-1.0	-50.66	288.63	1.56	-49.10
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL250004731292	0	40	-1.0	-46.04	340.81	2.99	-43.05
CCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004731293	0	36	-1.0	-47.03	303.82	3.23	-43.80
CCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004731294	0	39	-1.0	-47.31	309.04	3.65	-43.66
CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004731295	0	36	-1.0	-52.03	320.69	2.13	-49.90
CCCCS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004731296	0	36	-1.0	-52.87	316.68	3.47	-49.40
CCCCS(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004731297	0	33	-1.0	-47.06	296.69	2.91	-44.15
CCCCS(=O)(=O)[N-]C(=O)C1CC(OCC)C1	REAL250004731298	0	37	-1.0	-48.39	313.26	1.87	-46.52
CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004731299	0	36	-1.0	-52.98	320.65	2.11	-50.87
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004731300	0	37	-1.0	-56.07	324.78	5.00	-51.07
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004731301	0	37	-1.0	-51.53	323.71	2.79	-48.74
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004731302	0	36	-1.0	-49.77	314.14	3.18	-46.59
CCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004731303	0	37	-1.0	-47.76	308.18	-0.14	-47.90
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004731304	0	35	-1.0	-45.85	306.12	3.30	-42.55
CCCCS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004731305	0	40	-1.0	-50.87	331.27	3.58	-47.29
CCCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004731306	0	38	-1.0	-48.43	309.43	1.81	-46.62
CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004731307	0	40	-1.0	-48.75	315.90	4.46	-44.29
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C1CC1	REAL250004731308	0	39	-1.0	-51.40	332.52	4.13	-47.27
CCCCS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004731309	0	40	-1.0	-51.96	320.67	4.18	-47.78
CCCCS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004731310	0	37	-1.0	-51.68	305.55	3.84	-47.84
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004731311	0	31	-1.0	-53.62	281.48	0.63	-52.99
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004731312	0	35	-1.0	-53.63	289.40	1.08	-52.55
CCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CN(C)N=C1	REAL250004731313	0	39	-1.0	-50.45	332.49	2.62	-47.83
CCCCS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004731314	0	41	-1.0	-47.44	334.89	4.24	-43.20
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004731315	0	37	-1.0	-48.66	298.98	1.54	-47.12
CCCCS(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004731316	0	40	-1.0	-52.66	325.39	2.58	-50.08
CCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004731317	0	36	-1.0	-51.98	300.14	2.56	-49.42
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004731318	0	33	-1.0	-47.59	305.05	2.03	-45.56
CCCCS(=O)(=O)[N-]C(=O)C(CC)CC(F)F	REAL250004731319	0	35	-1.0	-46.19	296.39	3.41	-42.78
CCCCS(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004731320	0	39	-1.0	-51.73	317.02	2.63	-49.10
CCCCS(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004731321	0	42	-1.0	-50.64	331.35	4.13	-46.51
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004731322	0	35	-1.0	-51.26	310.28	3.41	-47.85
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(Cl)=N1	REAL250004731323	0	29	-1.0	-50.09	288.78	1.11	-48.98
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004731324	0	33	-1.0	-59.10	291.25	1.34	-57.76
CCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CN(C)N=C1	REAL250004731325	0	39	-1.0	-49.16	331.68	2.68	-46.48
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004731326	0	37	-1.0	-51.05	319.25	4.98	-46.07
CCCCS(=O)(=O)[N-]C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004731327	0	37	-1.0	-46.77	325.59	4.91	-41.86
CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC(C)=C2O1	REAL250004731328	0	38	-1.0	-54.51	327.17	4.38	-50.13
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004731329	0	29	-1.0	-45.47	280.70	1.75	-43.72
CCCCS(=O)(=O)[N-]C(=O)C(CCC)CC(C)C	REAL250004731330	0	44	-1.0	-48.40	346.38	5.23	-43.17
CCCCS(=O)(=O)[N-]C(=O)C(CC)CC(C)C	REAL250004731331	0	41	-1.0	-48.02	322.19	3.74	-44.28
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)=O)S1	REAL250004731332	0	31	-1.0	-46.09	299.93	0.82	-45.27
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004731333	0	38	-1.0	-49.33	308.99	2.56	-46.77
CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004731334	0	37	-1.0	-59.75	314.62	2.32	-57.43
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004731335	0	33	-1.0	-48.10	286.27	1.84	-46.26
CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004731336	0	39	-1.0	-46.57	316.12	1.63	-44.94
CCCCCCOC(C)C(=O)[N-]S(=O)(=O)CCCC	REAL250004731337	0	45	-1.0	-51.03	372.12	4.68	-46.35
CCCCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004731338	0	36	-1.0	-52.28	298.26	3.19	-49.09
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC)=N1	REAL250004731339	0	35	-1.0	-56.13	307.07	2.55	-53.58
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004731340	0	35	-1.0	-56.81	303.45	2.29	-54.52
CCCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004731341	0	34	-1.0	-54.09	305.94	1.51	-52.58
CCCCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004731342	0	40	-1.0	-51.94	333.40	5.47	-46.47
CCCCS(=O)(=O)[N-]C(=O)CCC1=C(C)N=CS1	REAL250004731343	0	35	-1.0	-46.95	316.26	2.14	-44.81
CCCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004731344	0	38	-1.0	-54.47	323.77	4.51	-49.96
CCCCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004731345	0	33	-1.0	-46.75	292.40	2.86	-43.89
CCCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=N1	REAL250004731346	0	36	-1.0	-54.73	317.60	1.74	-52.99
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1CCCC2	REAL250004731347	0	40	-1.0	-62.34	332.74	3.01	-59.33
C=CCC1(C(=O)[N-]S(=O)(=O)CCCC)CCCC1	REAL250004731348	0	40	-1.0	-49.30	321.13	4.80	-44.50
CCCCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004731349	0	34	-1.0	-53.81	305.79	0.03	-53.78
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)OC)C1	REAL250004731350	0	39	-1.0	-54.92	329.56	3.14	-51.78
CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)N(CCC)C1	REAL250004731351	0	40	-1.0	-45.70	337.21	2.25	-43.45
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004731352	0	29	-1.0	-43.94	270.81	1.77	-42.17
CCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004731353	0	35	-1.0	-49.96	289.76	3.37	-46.59
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(Cl)C=C1C	REAL250004731354	0	32	-1.0	-44.14	297.04	2.29	-41.85
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CCC1	REAL250004731355	0	40	-1.0	-54.65	338.96	3.35	-51.30
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004731356	0	40	-1.0	-49.87	340.56	5.71	-44.16
CCCCS(=O)(=O)[N-]C(=O)C1=C(CCC)NC=C1	REAL250004731357	0	37	-1.0	-57.30	316.44	2.86	-54.44
CCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004731358	0	39	-1.0	-49.92	324.18	2.73	-47.19
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=N1	REAL250004731359	0	36	-1.0	-50.73	323.56	-0.85	-51.58
CCCCS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004731360	0	32	-1.0	-51.90	293.62	2.97	-48.93
CCCCS(=O)(=O)[N-]C(=O)C(C)C(=O)OC(C)(C)C	REAL250004731361	0	41	-1.0	-54.06	338.59	4.03	-50.03
CCCCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004731362	0	37	-1.0	-49.06	300.63	3.82	-45.24
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL250004731363	0	41	-1.0	-53.96	341.30	3.42	-50.54
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004731364	0	33	-1.0	-49.22	290.15	3.68	-45.54
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004731365	0	33	-1.0	-60.79	294.59	2.66	-58.13
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004731366	0	30	-1.0	-48.69	272.45	2.27	-46.42
CCCCS(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004731367	0	38	-1.0	-50.41	328.82	3.73	-46.68
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1Cl	REAL250004731368	0	33	-1.0	-58.57	306.89	1.64	-56.93
CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004731369	0	37	-1.0	-45.32	309.78	1.16	-44.16
CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(CC)C1	REAL250004731370	0	40	-1.0	-45.19	331.25	2.14	-43.05
CCCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004731371	0	36	-1.0	-47.29	308.28	2.02	-45.27
CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C(C)C=CC=C12	REAL250004731372	0	36	-1.0	-56.27	318.49	3.94	-52.33
CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004731373	0	39	-1.0	-47.92	303.18	3.50	-44.42
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)CCCC)N=N1	REAL250004731374	0	36	-1.0	-51.65	324.20	1.40	-50.25
CCCCS(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004731375	0	34	-1.0	-53.33	305.94	1.52	-51.81
CCCCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004731376	0	36	-1.0	-49.28	299.86	3.26	-46.02
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004731377	0	30	-1.0	-47.83	281.90	2.61	-45.22
C=CCC1(C(=O)[N-]S(=O)(=O)CCCC)CCOCC1	REAL250004731378	0	41	-1.0	-46.82	325.36	2.90	-43.92
CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1COC	REAL250004731379	0	33	-1.0	-49.51	299.09	-0.01	-49.52
CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004731380	0	40	-1.0	-49.54	322.97	4.24	-45.30
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004731381	0	37	-1.0	-49.51	306.91	3.76	-45.75
CCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004731382	0	33	-1.0	-56.20	294.54	0.46	-55.74
CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004731383	0	33	-1.0	-59.19	294.13	1.55	-57.64
CCCCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004731384	0	37	-1.0	-50.36	310.24	3.90	-46.46
CCCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004731385	0	38	-1.0	-60.18	319.92	4.20	-55.98
CCCCS(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004731386	0	37	-1.0	-48.31	315.03	1.70	-46.61
CCCCS(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004731387	0	38	-1.0	-46.34	321.31	3.26	-43.08
CCCCS(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004731388	0	33	-1.0	-42.34	301.85	3.15	-39.19
CCCCS(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004731389	0	36	-1.0	-55.42	319.08	3.41	-52.01
CCCCS(=O)(=O)[N-]C(=O)C1=C2CC(C)CCN2N=C1	REAL250004731390	0	40	-1.0	-53.54	333.20	2.94	-50.60
CCCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(F)C=C12	REAL250004731391	0	33	-1.0	-55.89	303.49	3.33	-52.56
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(C)C	REAL250004731392	0	39	-1.0	-48.68	329.42	3.57	-45.11
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC(C)=N1	REAL250004731393	0	37	-1.0	-48.91	323.75	2.40	-46.51
CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004731394	0	43	-1.0	-49.50	333.49	4.94	-44.56
CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004731395	0	35	-1.0	-58.22	305.55	-0.08	-58.30
CCCCS(=O)(=O)[N-]C(=O)CC(C)CCC=C(C)C	REAL250004731396	0	45	-1.0	-47.06	360.91	5.36	-41.70
CCCCS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004731397	0	33	-1.0	-57.67	293.37	1.37	-56.30
CCCCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004731398	0	33	-1.0	-52.00	281.92	2.82	-49.18
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004731399	0	35	-1.0	-56.84	305.48	3.43	-53.41
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCCC)N=N1	REAL250004731400	0	33	-1.0	-52.34	302.69	0.64	-51.70
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004731401	0	36	-1.0	-52.25	313.81	1.21	-51.04
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004731402	0	42	-1.0	-50.12	341.24	4.57	-45.55
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC2=CC=CC=C21	REAL250004731403	0	40	-1.0	-50.78	333.04	5.16	-45.62
CCCCS(=O)(=O)[N-]C(=O)C12CC(C(=O)OC)(C1)C2	REAL250004731404	0	37	-1.0	-48.89	324.90	3.18	-45.71
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1C	REAL250004731405	0	39	-1.0	-52.84	331.66	2.67	-50.17
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004731406	0	32	-1.0	-47.71	297.08	2.15	-45.56
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004731407	0	42	-1.0	-54.40	345.11	5.35	-49.05
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004731408	0	37	-1.0	-54.12	318.16	5.12	-49.00
CCCCS(=O)(=O)[N-]C(=O)CN1N=C(C)N(C)C1=O	REAL250004731409	0	36	-1.0	-62.21	320.97	1.94	-60.27
CCCCS(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004731410	0	38	-1.0	-53.76	325.81	3.61	-50.15
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004731411	0	31	-1.0	-49.49	284.37	1.40	-48.09
CCCCS(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004731412	0	45	-1.0	-47.73	345.43	4.99	-42.74
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N(C)C)C=N1	REAL250004731413	0	36	-1.0	-54.79	314.18	0.75	-54.04
CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004731414	0	36	-1.0	-49.58	311.12	3.05	-46.53
CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004731415	0	36	-1.0	-53.41	312.74	4.11	-49.30
CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004731416	0	36	-1.0	-50.97	311.07	3.05	-47.92
CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004731417	0	34	-1.0	-51.87	298.42	3.21	-48.66
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004731418	0	39	-1.0	-49.19	314.34	3.78	-45.41
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004731419	0	35	-1.0	-51.38	309.93	3.52	-47.86
CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004731420	0	37	-1.0	-57.56	315.03	2.67	-54.89
CCCCS(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004731421	0	43	-1.0	-49.87	340.06	4.94	-44.93
CCCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004731422	0	40	-1.0	-49.39	331.49	5.27	-44.12
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004731423	0	37	-1.0	-50.68	311.51	4.16	-46.52
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004731424	0	38	-1.0	-49.88	304.64	3.89	-45.99
CCCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004731425	0	36	-1.0	-43.53	308.90	3.52	-40.01
CCCCS(=O)(=O)[N-]C(=O)CC1=NN(CC)C=C1	REAL250004731426	0	36	-1.0	-57.88	314.90	2.24	-55.64
CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1SC	REAL250004731427	0	33	-1.0	-57.89	299.66	2.05	-55.84
CCCCS(=O)(=O)[N-]C(=O)CC1=CN2CCCCC2=N1	REAL250004731428	0	40	-1.0	-61.53	334.34	3.92	-57.61
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(SC)=N1	REAL250004731429	0	33	-1.0	-52.61	308.29	2.30	-50.31
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O	REAL250004731430	0	39	-1.0	-57.55	327.45	0.39	-57.16
CCCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004731431	0	40	-1.0	-51.00	327.67	4.68	-46.32
CCCCS(=O)(=O)[N-]C(=O)CC(OC)C(F)(F)F	REAL250004731432	0	33	-1.0	-43.75	299.33	1.47	-42.28
CCCCS(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004731433	0	37	-1.0	-47.68	324.38	3.76	-43.92
CCCCS(=O)(=O)[N-]C(=O)CN1C=NC(C(N)=O)=N1	REAL250004731434	0	33	-1.0	-60.64	304.18	-1.54	-62.18
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004731435	0	37	-1.0	-53.55	324.37	0.66	-52.89
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(OC)=C1	REAL250004731436	0	35	-1.0	-46.78	318.59	2.74	-44.04
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2C=N1	REAL250004731437	0	36	-1.0	-67.74	316.93	4.79	-62.95
CCCCS(=O)(=O)[N-]C(=O)CC1(C#N)CCCCC1	REAL250004731438	0	40	-1.0	-53.49	324.03	3.52	-49.97
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(F)(F)F	REAL250004731439	0	35	-1.0	-43.15	299.50	2.70	-40.45
CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004731440	0	37	-1.0	-49.89	316.20	3.28	-46.61
CCCCS(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004731441	0	38	-1.0	-47.08	312.89	2.11	-44.97
CCCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004731442	0	39	-1.0	-50.03	314.92	3.53	-46.50
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004731443	0	33	-1.0	-56.58	301.99	0.69	-55.89
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)CCCC	REAL250004731444	0	40	-1.0	-45.33	336.55	0.91	-44.42
CCCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004731445	0	37	-1.0	-53.64	322.85	3.18	-50.46
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004731446	0	38	-1.0	-54.08	317.07	3.10	-50.98
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004731447	0	34	-1.0	-44.47	303.59	3.46	-41.01
CCCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004731448	0	34	-1.0	-49.28	300.83	2.95	-46.33
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004731449	0	30	-1.0	-50.69	279.09	1.62	-49.07
CCCCS(=O)(=O)[N-]C(=O)C1=C(C2=NOC=C2)OC=N1	REAL250004731450	0	32	-1.0	-64.87	296.63	-1.03	-65.90
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004731451	0	39	-1.0	-53.72	325.80	4.70	-49.02
CCCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC(C)=N1	REAL250004731452	0	39	-1.0	-47.88	330.23	2.62	-45.26
CCCCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004731453	0	37	-1.0	-49.49	300.58	3.74	-45.75
CCCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004731454	0	38	-1.0	-50.37	329.07	3.41	-46.96
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004731455	0	33	-1.0	-52.79	296.94	3.85	-48.94
CCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004731456	0	38	-1.0	-50.14	311.95	1.02	-49.12
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004731457	0	38	-1.0	-53.91	322.69	3.12	-50.79
CCCCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004731458	0	33	-1.0	-48.73	296.49	3.10	-45.63
CCCCS(=O)(=O)[N-]C(=O)CCOCCCOC	REAL250004731459	0	40	-1.0	-46.37	342.03	0.54	-45.83
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(COC)=C1	REAL250004731460	0	36	-1.0	-50.74	319.05	0.94	-49.80
CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004731461	0	33	-1.0	-50.71	292.64	2.39	-48.32
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004731462	0	34	-1.0	-56.20	296.76	2.43	-53.77
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CCCC	REAL250004731463	0	38	-1.0	-47.13	318.29	3.44	-43.69
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004731464	0	33	-1.0	-44.89	290.70	0.06	-44.83
CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004731465	0	38	-1.0	-59.86	317.06	4.16	-55.70
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004731466	0	37	-1.0	-52.38	318.15	5.13	-47.25
CCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004731467	0	40	-1.0	-52.12	320.13	3.63	-48.49
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1C	REAL250004731468	0	40	-1.0	-51.06	337.08	5.50	-45.56
CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004731469	0	38	-1.0	-52.95	323.73	4.02	-48.93
CCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCCC1	REAL250004731470	0	43	-1.0	-52.32	339.15	4.23	-48.09
CCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004731471	0	36	-1.0	-47.77	311.48	3.10	-44.67
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)CC2=C1	REAL250004731472	0	38	-1.0	-52.03	325.83	3.63	-48.40
CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004731473	0	43	-1.0	-49.77	337.72	4.83	-44.94
CCCCS(=O)(=O)[N-]C(=O)C1=CC(COC)=CS1	REAL250004731474	0	34	-1.0	-52.83	315.44	1.68	-51.15
CCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1CC	REAL250004731475	0	37	-1.0	-53.55	301.57	2.76	-50.79
CCCCS(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004731476	0	40	-1.0	-48.81	321.34	2.23	-46.58
CCCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004731477	0	34	-1.0	-53.31	298.90	0.51	-52.80
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004731478	0	33	-1.0	-52.83	298.15	0.76	-52.07
CCCCS(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004731479	0	37	-1.0	-50.62	310.09	3.91	-46.71
CCCCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004731480	0	33	-1.0	-45.99	293.72	2.80	-43.19
CCCCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004731481	0	30	-1.0	-56.08	278.92	1.15	-54.93
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004731482	0	40	-1.0	-49.28	322.67	4.05	-45.23
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004731483	0	40	-1.0	-48.72	332.70	2.48	-46.24
CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004731484	0	29	-1.0	-59.41	269.36	1.20	-58.21
CCCCS(=O)(=O)[N-]C(=O)C1(COC)CCCCC1	REAL250004731485	0	43	-1.0	-51.84	337.36	3.06	-48.78
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCCN12	REAL250004731486	0	40	-1.0	-53.44	323.97	3.77	-49.67
CCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1C	REAL250004731487	0	42	-1.0	-48.80	345.16	5.35	-43.45
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C(F)F)O1	REAL250004731488	0	33	-1.0	-48.04	304.33	2.68	-45.36
CCCCS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004731489	0	34	-1.0	-49.13	294.78	0.04	-49.09
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004731490	0	35	-1.0	-52.10	302.15	0.94	-51.16
CCCCS(=O)(=O)[N-]C(=O)CC1(C#N)CCOCC1	REAL250004731491	0	38	-1.0	-50.96	315.59	1.19	-49.77
CCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004731492	0	36	-1.0	-46.96	310.16	3.07	-43.89
CCCCS(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004731493	0	43	-1.0	-50.88	327.66	4.87	-46.01
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004731494	0	31	-1.0	-45.82	285.73	1.14	-44.68
CCCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004731495	0	43	-1.0	-48.82	344.19	5.23	-43.59
CCCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=N1	REAL250004731496	0	31	-1.0	-51.34	294.48	2.17	-49.17
CCCCS(=O)(=O)[N-]C(=O)C(CCC)OCC	REAL250004731497	0	39	-1.0	-50.31	328.61	3.19	-47.12
CCCCS(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004731498	0	38	-1.0	-50.56	317.85	5.32	-45.24
CCCCS(=O)(=O)[N-]C(=O)C(OCC)C1CC1	REAL250004731499	0	37	-1.0	-52.00	315.45	3.39	-48.61
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(SC)O1	REAL250004731500	0	34	-1.0	-50.70	312.61	2.76	-47.94
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004731501	0	31	-1.0	-51.03	291.53	3.20	-47.83
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004731502	0	39	-1.0	-54.09	329.14	4.93	-49.16
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004731503	0	34	-1.0	-51.85	303.01	2.25	-49.60
CCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004731504	0	38	-1.0	-46.50	321.49	3.07	-43.43
CCCCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004731506	0	29	-1.0	-52.90	274.82	0.78	-52.12
CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1C	REAL250004731507	0	40	-1.0	-53.60	341.99	4.58	-49.02
CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC(C)=C1	REAL250004731508	0	40	-1.0	-52.41	347.23	4.56	-47.85
CCCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004731510	0	32	-1.0	-58.03	299.37	2.47	-55.56
CCCCS(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004731511	0	33	-1.0	-56.64	306.16	1.89	-54.75
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN2C=CN=C12	REAL250004731512	0	36	-1.0	-61.96	316.78	4.48	-57.48
CCCCS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004731513	0	40	-1.0	-49.89	324.91	4.47	-45.42
CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=C(C)C=C1	REAL250004731515	0	40	-1.0	-52.31	347.23	4.57	-47.74
CCCCS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004731516	0	33	-1.0	-48.41	293.25	3.19	-45.22
CCCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004731516	1	34	0.0	-44.13	296.67	3.70	-40.43
CCCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=CNC1=O	REAL250004731518	0	36	-1.0	-66.52	314.56	1.70	-64.82
CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004731519	0	30	-1.0	-46.48	282.92	1.68	-44.80
CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004731520	0	39	-1.0	-50.22	334.16	4.93	-45.29
CCCCS(=O)(=O)[N-]C(=O)C1(OCC)CCC1	REAL250004731521	0	37	-1.0	-49.31	307.86	1.82	-47.49
CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1CC	REAL250004731522	0	33	-1.0	-46.92	304.73	2.54	-44.38
CCCCC(C(=O)[N-]S(=O)(=O)CCCC)C(C)C	REAL250004731523	0	44	-1.0	-48.28	344.15	5.08	-43.20
CCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004731524	0	37	-1.0	-50.55	310.37	2.81	-47.74
CCCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004731525	0	40	-1.0	-49.08	324.88	4.47	-44.61
CCCCS(=O)(=O)[N-]C(=O)C1CCC2=CC(F)=CC=C21	REAL250004731526	0	37	-1.0	-47.56	317.33	5.01	-42.55
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004731527	0	30	-1.0	-57.51	287.93	1.19	-56.32
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(OC)C=C1	REAL250004731528	0	38	-1.0	-51.36	330.68	3.44	-47.92
CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004731529	0	27	-1.0	-51.15	273.87	2.45	-48.70
CCCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CS1	REAL250004731530	0	34	-1.0	-48.48	309.87	3.92	-44.56
CCCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004731531	0	35	-1.0	-53.46	309.52	0.89	-52.57
CCCCS(=O)(=O)[N-]C(=O)CCCOCCOCC	REAL250004731532	0	43	-1.0	-52.39	363.83	1.66	-50.73
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(SC)=C1	REAL250004731533	0	34	-1.0	-50.07	315.72	2.94	-47.13
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(NC(C)=O)=C1	REAL250004731534	0	36	-1.0	-53.27	321.70	1.59	-51.68
CCCCS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004731535	0	33	-1.0	-51.91	293.31	1.52	-50.39
CCCCS(=O)(=O)[N-]C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004731536	0	33	-1.0	-54.31	301.05	3.41	-50.90
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC(OC)=NO1	REAL250004731537	0	36	-1.0	-45.02	320.67	-0.01	-45.03
CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004731538	0	36	-1.0	-49.94	318.43	3.29	-46.65
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004731539	0	32	-1.0	-49.08	300.90	2.50	-46.58
CCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004731540	0	27	-1.0	-51.75	273.84	2.39	-49.36
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004731541	0	41	-1.0	-51.66	336.45	2.90	-48.76
CCCCS(=O)(=O)[N-]C(=O)CC(CC)C(C)(C)C	REAL250004731542	0	44	-1.0	-47.57	333.19	3.95	-43.62
CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1CC	REAL250004731543	0	36	-1.0	-48.34	309.33	4.39	-43.95
CCCCS(=O)(=O)[N-]C(=O)C1=C(COC)SC=C1	REAL250004731544	0	34	-1.0	-53.27	310.75	1.67	-51.60
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004731545	0	37	-1.0	-56.76	322.65	4.78	-51.98
CCCCS(=O)(=O)[N-]C(=O)C1=CN2CCC(C)CC2=N1	REAL250004731546	0	40	-1.0	-59.93	335.35	3.64	-56.29
CCCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004731547	0	39	-1.0	-45.94	322.31	3.99	-41.95
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C)=C1	REAL250004731548	0	40	-1.0	-51.35	340.67	5.64	-45.71
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004731549	0	30	-1.0	-50.26	286.00	2.02	-48.24
CCCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004731550	0	29	-1.0	-49.43	273.81	-1.53	-50.96
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=C(C)S1	REAL250004731551	0	33	-1.0	-50.52	308.55	2.09	-48.43
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004731552	0	32	-1.0	-52.05	290.16	2.08	-49.97
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004731553	0	36	-1.0	-48.13	323.15	-1.33	-49.46
CCCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004731554	0	35	-1.0	-58.95	305.46	0.66	-58.29
CCCCS(=O)(=O)[N-]C(=O)C(OCC)C(C)C	REAL250004731555	0	39	-1.0	-51.17	321.00	3.34	-47.83
CCCCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004731556	0	39	-1.0	-45.92	323.88	1.26	-44.66
CCCCS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004731557	0	36	-1.0	-45.75	302.55	0.39	-45.36
CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1CC	REAL250004731558	0	32	-1.0	-46.90	286.93	1.68	-45.22
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004731559	0	34	-1.0	-49.34	303.71	3.23	-46.11
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004731560	0	35	-1.0	-65.92	305.40	-1.27	-67.19
CCCCS(=O)(=O)[N-]C(=O)C(CC)NC(C)=O	REAL250004731561	0	36	-1.0	-45.96	303.93	-0.23	-46.19
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1F	REAL250004731562	0	33	-1.0	-56.34	300.08	3.80	-52.54
CCCCS(=O)(=O)[N-]C(=O)[C@@H](CC(C)C)NC(C)=O	REAL250004731563	0	42	-1.0	-58.84	342.48	2.23	-56.61
CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)C=CC2=N1	REAL250004731564	0	36	-1.0	-60.12	319.08	4.00	-56.12
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004731565	0	32	-1.0	-55.05	302.05	2.48	-52.57
CCCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004731566	0	32	-1.0	-47.59	283.49	-0.12	-47.71
CCCCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004731567	0	33	-1.0	-60.73	294.63	3.36	-57.37
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CCC1	REAL250004731568	0	40	-1.0	-49.25	337.87	4.10	-45.15
CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004731569	0	35	-1.0	-47.59	306.80	2.27	-45.32
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004731570	0	33	-1.0	-51.51	298.87	3.38	-48.13
CCCCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004731571	0	37	-1.0	-52.00	300.92	3.74	-48.26
CCCCS(=O)(=O)[N-]C(=O)C1CC1(C)Br	REAL250004731572	0	30	-1.0	-48.22	279.59	2.63	-45.59
CCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004731573	0	33	-1.0	-53.31	287.29	2.92	-50.39
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCCO1	REAL250004731574	0	43	-1.0	-52.10	336.35	3.59	-48.51
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=CC=C21	REAL250004731575	0	36	-1.0	-61.53	318.69	2.86	-58.67
CCCCS(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004731576	0	40	-1.0	-51.11	320.73	2.65	-48.46
CCCCS(=O)(=O)[N-]C(=O)CN1CC(=O)N(C)C1=O	REAL250004731577	0	35	-1.0	-52.23	314.12	0.57	-51.66
CCCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004731578	0	38	-1.0	-49.92	308.36	1.73	-48.19
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)OCC	REAL250004731579	0	36	-1.0	-52.66	299.63	1.97	-50.69
CCCCS(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004731580	0	31	-1.0	-52.17	296.15	2.15	-50.02
CCCCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004731581	0	30	-1.0	-52.78	286.75	2.04	-50.74
CCCCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004731582	0	37	-1.0	-50.52	310.08	4.06	-46.46
CCCCS(=O)(=O)[N-]C(=O)CCCCCCSC	REAL250004731583	0	42	-1.0	-48.23	362.06	4.98	-43.25
CCCCS(=O)(=O)[N-]C(=O)C=CSC1=CC=CC=C1	REAL250004731584	0	35	-1.0	-51.18	326.80	4.68	-46.50
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004731585	0	37	-1.0	-63.76	313.65	1.43	-62.33
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004731586	0	34	-1.0	-49.57	309.99	3.93	-45.64
CCCCS(=O)(=O)[N-]C(=O)CC1=C2CCCCN2N=C1	REAL250004731587	0	40	-1.0	-53.11	335.08	3.01	-50.10
CCCCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004731588	0	34	-1.0	-47.01	289.55	0.75	-46.26
CCCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004731589	0	37	-1.0	-50.13	303.83	4.12	-46.01
CCCCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004731590	0	37	-1.0	-50.85	304.96	3.69	-47.16
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004731591	0	40	-1.0	-52.53	312.32	3.78	-48.75
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1C	REAL250004731592	0	36	-1.0	-48.93	308.41	1.20	-47.73
CCCCS(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004731593	0	38	-1.0	-55.72	326.03	4.24	-51.48
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(F)(F)CC1	REAL250004731594	0	39	-1.0	-45.00	317.97	3.61	-41.39
CCCCS(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004731595	0	36	-1.0	-45.54	303.04	2.37	-43.17
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=C1	REAL250004731596	0	37	-1.0	-49.86	328.56	0.65	-49.21
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(OC)=C1C	REAL250004731597	0	40	-1.0	-53.63	334.35	3.69	-49.94
CCCCS(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004731598	0	40	-1.0	-49.07	339.06	5.50	-43.57
CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004731599	0	33	-1.0	-61.59	292.31	1.53	-60.06
CCCCS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004731600	0	37	-1.0	-46.86	303.55	1.36	-45.50
CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004731601	0	38	-1.0	-49.52	294.94	3.53	-45.99
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C	REAL250004731602	0	36	-1.0	-52.95	313.02	2.16	-50.79
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004731603	0	33	-1.0	-45.85	307.16	2.13	-43.72
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004731604	0	32	-1.0	-53.17	298.16	2.15	-51.02
CCCCS(=O)(=O)[N-]C(=O)C(OCC)C1CCOC1	REAL250004731605	0	41	-1.0	-49.96	338.57	2.11	-47.85
CCCCS(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004731606	0	44	-1.0	-48.82	325.69	3.73	-45.09
CCCCS(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004731607	0	40	-1.0	-50.10	347.41	5.81	-44.29
CCCCS(=O)(=O)[N-]C(=O)C1(CC)CCNC1=O	REAL250004731608	0	37	-1.0	-49.00	302.31	0.03	-48.97
CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(OC)C=C1F	REAL250004731609	0	33	-1.0	-55.99	298.87	0.47	-55.52
CCCCS(=O)(=O)[N-]C(=O)C(C)CN1C=CC(C)=N1	REAL250004731610	0	39	-1.0	-48.06	335.08	2.96	-45.10
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004731611	0	37	-1.0	-67.84	319.73	3.57	-64.27
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004731612	0	32	-1.0	-55.67	289.96	1.83	-53.84
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004731613	0	32	-1.0	-43.72	286.60	1.81	-41.91
CCCCS(=O)(=O)[N-]C(=O)C1CC12CC(OCC)C2	REAL250004731614	0	41	-1.0	-51.11	344.40	3.29	-47.82
CCCCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004731615	0	28	-1.0	-45.58	272.51	1.46	-44.12
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004731616	0	30	-1.0	-49.49	285.95	0.86	-48.63
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CCC)S1	REAL250004731617	0	36	-1.0	-51.36	324.96	4.32	-47.04
CCCCS(=O)(=O)[N-]C(=O)CCCCCOCC	REAL250004731618	0	42	-1.0	-49.37	351.35	2.99	-46.38
CCCCS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004731619	0	37	-1.0	-56.14	311.37	2.93	-53.21
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C1CC1	REAL250004731620	0	40	-1.0	-54.85	344.53	3.72	-51.13
CCCCS(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004731621	0	41	-1.0	-47.26	316.69	2.51	-44.75
CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004731622	0	32	-1.0	-46.55	290.49	4.15	-42.40
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004731623	0	35	-1.0	-59.07	310.06	3.41	-55.66
CCCCS(=O)(=O)[N-]C(=O)C(OCC)C1CCCC1	REAL250004731624	0	43	-1.0	-51.28	348.66	4.62	-46.66
CCCCS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004731625	0	37	-1.0	-50.71	310.94	4.11	-46.60
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1	REAL250004731626	0	36	-1.0	-52.01	310.71	2.04	-49.97
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004731627	0	37	-1.0	-51.17	326.18	3.16	-48.01
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC#N)N=C1	REAL250004731628	0	37	-1.0	-51.84	331.57	2.53	-49.31
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004731629	0	33	-1.0	-54.57	294.93	1.16	-53.41
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=N1	REAL250004731630	0	38	-1.0	-54.59	327.71	3.40	-51.19
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004731631	0	38	-1.0	-54.79	306.98	2.59	-52.20
CCCCS(=O)(=O)[N-]C(=O)C1=NC=CN=C1SC	REAL250004731632	0	32	-1.0	-54.25	298.05	0.45	-53.80
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004731633	0	33	-1.0	-51.95	299.33	0.48	-51.47
CCCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004731634	0	32	-1.0	-51.07	288.75	-0.79	-51.86
CCCCS(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004731635	0	37	-1.0	-63.63	310.71	2.47	-61.16
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1CC	REAL250004731636	0	42	-1.0	-51.64	327.65	4.16	-47.48
CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004731637	0	33	-1.0	-56.26	301.85	2.09	-54.17
CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)S1	REAL250004731638	0	36	-1.0	-49.40	321.84	4.08	-45.32
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004731639	0	32	-1.0	-51.77	291.19	2.08	-49.69
CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(CC)N=C1	REAL250004731640	0	40	-1.0	-52.34	338.94	3.44	-48.90
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004731641	0	34	-1.0	-54.55	306.78	4.16	-50.39
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004731642	0	34	-1.0	-48.50	307.67	4.19	-44.31
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)N=C1C	REAL250004731643	0	40	-1.0	-45.06	338.66	2.79	-42.27
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004731644	0	33	-1.0	-53.55	294.04	3.10	-50.45
CCCCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004731645	0	34	-1.0	-62.47	290.32	0.11	-62.36
CCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004731646	0	33	-1.0	-49.81	287.26	-1.58	-51.39
CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC(C)=NO2)CC1	REAL250004731647	0	36	-1.0	-46.85	315.07	3.58	-43.27
CCCCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004731648	0	32	-1.0	-58.97	290.08	1.42	-57.55
CCCCS(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004731649	0	39	-1.0	-52.06	322.92	0.02	-52.04
CCCCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004731650	0	43	0.0	-57.68	325.98	3.51	-54.17
CCCCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004731651	0	35	-1.0	-51.85	306.79	4.37	-47.48
CCCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004731652	0	30	-1.0	-56.98	287.91	2.83	-54.15
CCCCS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CO1	REAL250004731653	0	43	-1.0	-51.71	342.24	3.58	-48.13
CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004731654	0	38	-1.0	-45.91	309.09	3.14	-42.77
CCCCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004731655	0	37	-1.0	-48.57	299.52	3.67	-44.90
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C=C1	REAL250004731656	0	37	-1.0	-57.62	314.94	3.87	-53.75
CCCCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004731657	0	35	-1.0	-60.50	314.92	2.41	-58.09
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C(C)C	REAL250004731658	0	40	-1.0	-49.32	329.65	2.55	-46.77
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004731659	0	33	-1.0	-50.56	288.06	2.59	-47.97
CCCCS(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004731660	0	40	-1.0	-48.88	326.04	2.66	-46.22
CCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004731661	0	34	-1.0	-47.01	292.48	-0.87	-47.88
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC	REAL250004731662	0	36	-1.0	-58.22	309.20	2.43	-55.79
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004731663	0	31	-1.0	-51.01	291.37	3.09	-47.92
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=N1	REAL250004731664	0	32	-1.0	-51.48	301.54	2.49	-48.99
CCCCS(=O)(=O)[N-]C(=O)C1=COC(C(C)(C)C)=N1	REAL250004731665	0	38	-1.0	-52.93	329.97	0.10	-52.83
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004731666	0	37	-1.0	-48.53	315.84	4.43	-44.10
CCCCS(=O)(=O)[N-]C(=O)CCC1CC(C)(C)CO1	REAL250004731667	0	43	-1.0	-49.38	349.72	2.84	-46.54
CCCCS(=O)(=O)[N-]C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004731668	0	43	-1.0	-50.84	352.24	5.00	-45.84
CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004731669	0	38	-1.0	-41.10	289.67	3.28	-37.82
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004731670	0	38	-1.0	-48.49	316.24	2.47	-46.02
CCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004731671	0	30	-1.0	-59.23	287.95	2.78	-56.45
CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC(C)C)C=C1	REAL250004731672	0	39	-1.0	-59.33	335.42	3.08	-56.25
CCCCS(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004731673	0	42	-1.0	-48.15	355.73	5.98	-42.17
CCCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004731674	0	40	-1.0	-53.26	328.08	2.73	-50.53
CCCCS(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004731675	0	37	-1.0	-49.90	307.25	1.12	-48.78
CCCCS(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004731676	0	39	-1.0	-47.72	329.71	0.31	-47.41
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1CC	REAL250004731677	0	40	-1.0	-49.70	341.53	4.12	-45.58
CCCCS(=O)(=O)[N-]C(=O)C1=C2N=CC(C)=CN2N=C1	REAL250004731678	0	35	-1.0	-64.03	313.95	2.51	-61.52
CCCCS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004731679	0	41	-1.0	-55.44	335.35	3.62	-51.82
C=C1CCC(C(=O)[N-]S(=O)(=O)CCCC)CC1	REAL250004731680	0	37	-1.0	-48.63	305.86	3.61	-45.02
CCCCS(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004731681	0	41	-1.0	-49.35	330.30	2.67	-46.68
CCCCS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004731682	0	40	-1.0	-48.50	311.93	4.01	-44.49
CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004731683	0	37	-1.0	-52.24	313.33	3.07	-49.17
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004731684	0	34	-1.0	-49.74	299.28	2.83	-46.91
CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004731685	0	32	-1.0	-44.27	286.75	1.80	-42.47
CCCCS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004731686	0	37	-1.0	-49.58	299.69	2.33	-47.25
CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004731687	0	37	-1.0	-47.77	320.18	3.95	-43.82
CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)N=C(C)S1	REAL250004731688	0	35	-1.0	-49.42	317.59	2.12	-47.30
CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004731689	0	36	-1.0	-52.10	318.58	2.20	-49.90
CCCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1CC	REAL250004731690	0	34	-1.0	-51.04	311.01	4.38	-46.66
CCCCS(=O)(=O)[N-]C(=O)C1CCC2=NNC=C2C1C	REAL250004731691	0	40	-1.0	-52.98	322.46	1.82	-51.16
CCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004731692	0	37	-1.0	-50.21	301.53	3.86	-46.35
CCCCS(=O)(=O)[N-]C(=O)C1(OC)CCSC1	REAL250004731693	0	35	-1.0	-44.44	299.82	1.19	-43.25
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004731694	0	32	-1.0	-51.03	292.53	2.01	-49.02
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OCC	REAL250004731695	0	39	-1.0	-58.50	330.01	3.33	-55.17
CCCCS(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004731696	0	43	-1.0	-51.40	339.31	5.23	-46.17
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004731697	0	33	-1.0	-58.28	295.14	2.04	-56.24
CCCCS(=O)(=O)[N-]C(=O)C1=NNC2=C1CC(C)CC2	REAL250004731698	0	40	-1.0	-58.99	332.12	2.32	-56.67
CCCCS(=O)(=O)[N-]C(=O)C1=C2CC(C)CCC2=NN1	REAL250004731698	1	40	-1.0	-49.33	332.06	2.31	-47.02
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCC	REAL250004731699	0	38	-1.0	-49.48	314.00	2.00	-47.48
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004731700	0	37	-1.0	-60.65	311.13	-0.85	-61.50
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004731701	0	37	-1.0	-49.74	303.63	3.50	-46.24
CCCCS(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004731702	0	32	-1.0	-55.40	298.18	2.86	-52.54
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004731703	0	40	-1.0	-49.74	339.67	5.74	-44.00
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)=O)=C1	REAL250004731704	0	34	-1.0	-56.33	306.89	1.71	-54.62
CCCCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004731705	0	33	-1.0	-47.00	279.76	2.17	-44.83
CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004731706	0	36	-1.0	-61.53	317.64	1.39	-60.14
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C(C)=C1	REAL250004731707	0	38	-1.0	-53.35	326.44	4.15	-49.20
CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C(C2CC2)=C1	REAL250004731708	0	40	-1.0	-59.84	344.92	3.54	-56.30
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004731709	0	34	-1.0	-59.82	305.33	-0.90	-60.72
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004731710	0	35	-1.0	-57.36	313.09	3.42	-53.94
CCCCS(=O)(=O)[N-]C(=O)C1=C2NN=C(C)C2=CC=C1	REAL250004731711	0	36	-1.0	-56.96	315.35	2.40	-54.56
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C(C)=C1	REAL250004731712	0	37	-1.0	-46.46	328.01	4.42	-42.04
CCCCS(=O)(=O)[N-]C(=O)C1C(C)C1OCC	REAL250004731713	0	37	-1.0	-46.67	313.33	1.97	-44.70
CCCCS(=O)(=O)[N-]C(=O)C1CN(S(C)(=O)=O)C1	REAL250004731714	0	35	-1.0	-48.92	317.55	-2.09	-51.01
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004731715	0	34	-1.0	-50.00	300.60	1.67	-48.33
CCCCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004731716	0	31	-1.0	-45.32	282.27	0.78	-44.54
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004731717	0	34	-1.0	-59.15	305.81	3.57	-55.58
CCCCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004731718	0	37	-1.0	-48.59	303.32	3.76	-44.83
CCCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004731719	0	30	-1.0	-57.30	287.94	2.89	-54.41
CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004731720	0	34	-1.0	-67.07	304.04	1.90	-65.17
CCCCS(=O)(=O)[N-]C(=O)C1CCOC(C(C)C)C1	REAL250004731721	0	43	-1.0	-49.25	343.53	2.88	-46.37
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004731722	0	38	-1.0	-53.77	317.11	3.06	-50.71
CCCCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004731723	0	36	-1.0	-55.42	304.04	3.27	-52.15
CCCCS(=O)(=O)[N-]C(=O)C1(OC)CS(=O)(=O)C1	REAL250004731724	0	34	-1.0	-49.15	303.47	-2.82	-51.97
CCCCS(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004731725	0	41	-1.0	-54.84	340.19	3.94	-50.90
CCCCS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004731726	0	40	-1.0	-48.96	316.66	4.42	-44.54
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004731727	0	34	-1.0	-48.12	305.79	4.03	-44.09
CCCCC1(C(=O)[N-]S(=O)(=O)CCCC)CC1	REAL250004731728	0	39	-1.0	-51.67	327.22	4.15	-47.52
CCCCS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004731729	0	32	-1.0	-55.82	287.50	1.80	-54.02
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(F)=C1OC	REAL250004731730	0	33	-1.0	-48.92	299.83	1.61	-47.31
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=N1	REAL250004731731	0	32	-1.0	-52.24	303.17	2.22	-50.02
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1(C)CC1	REAL250004731732	0	40	-1.0	-51.48	333.08	5.55	-45.93
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004731733	0	44	-1.0	-44.13	322.25	4.29	-39.84
CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CCSCC1	REAL250004731734	0	35	-1.0	-42.39	306.97	2.67	-39.72
CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004731735	0	39	-1.0	-48.28	322.38	2.70	-45.58
CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004731736	0	32	-1.0	-49.39	288.27	1.80	-47.59
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004731737	0	37	-1.0	-45.30	321.53	1.76	-43.54
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C#N)C=C1C	REAL250004731738	0	37	-1.0	-48.21	330.20	4.25	-43.96
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004731740	0	33	-1.0	-58.53	296.84	4.37	-54.16
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(=O)OCC	REAL250004731743	0	36	-1.0	-48.09	319.36	3.04	-45.05
CCCCS(=O)(=O)[N-]C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004731744	0	33	-1.0	-55.37	302.28	4.06	-51.31
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=CC=C2O1	REAL250004731745	0	36	-1.0	-53.56	319.42	3.96	-49.60
CCCCS(=O)(=O)[N-]C(=O)CC1=NN(C(C)C)C=C1	REAL250004731746	0	39	-1.0	-57.94	333.59	2.77	-55.17
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004731747	0	37	-1.0	-51.41	318.67	2.70	-48.71
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004731748	0	32	-1.0	-53.75	293.29	1.51	-52.24
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004731749	0	37	-1.0	-49.58	313.45	3.51	-46.07
CCCCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N=CS1	REAL250004731750	0	33	-1.0	-50.51	306.07	1.90	-48.61
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004731751	0	35	-1.0	-61.40	303.89	3.73	-57.67
CCCCS(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004731752	0	35	-1.0	-50.10	309.65	2.53	-47.57
CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004731753	0	42	0.0	-39.66	325.92	3.42	-36.24
CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004731753	1	42	0.0	-38.41	324.99	3.37	-35.04
CCCCS(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004731753	1	41	-1.0	-51.35	324.85	1.38	-49.97
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004731754	0	33	-1.0	-47.28	302.57	2.42	-44.86
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1CC	REAL250004731755	0	37	-1.0	-47.93	307.60	1.53	-46.40
CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004731756	0	39	-1.0	-50.42	325.37	4.66	-45.76
CCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004731757	0	32	-1.0	-49.26	292.12	-0.61	-49.87
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004731758	0	32	-1.0	-51.46	291.96	-2.38	-53.84
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004731759	0	32	-1.0	-44.63	291.02	-0.72	-45.35
CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004731760	0	35	-1.0	-44.24	294.50	2.59	-41.65
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004731761	0	34	-1.0	-48.90	290.88	0.61	-48.29
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004731762	0	31	-1.0	-48.54	293.22	1.82	-46.72
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004731763	0	30	-1.0	-45.77	292.54	2.16	-43.61
CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004731764	0	36	-1.0	-51.67	298.72	3.24	-48.43
CCCCS(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004731765	0	42	-1.0	-51.50	325.52	3.72	-47.78
CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004731766	0	35	-1.0	-54.72	302.30	2.39	-52.33
CCCCS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004731767	0	37	-1.0	-50.04	298.96	0.89	-49.15
CCCCS(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004731768	0	34	-1.0	-51.53	321.16	0.10	-51.43
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004731769	0	32	-1.0	-57.72	290.02	1.43	-56.29
CCCCS(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004731770	0	41	-1.0	-51.17	318.15	2.52	-48.65
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004731771	0	35	-1.0	-56.56	303.53	2.33	-54.23
CCCCS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004731772	0	43	0.0	-67.60	346.87	3.35	-64.25
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004731773	0	29	-1.0	-40.93	286.55	1.68	-39.25
CCCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004731774	0	37	-1.0	-60.64	314.55	3.04	-57.60
CCCCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)N=C2NC=C1	REAL250004731775	0	35	-1.0	-74.04	311.16	1.88	-72.16
CCCCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)NC2=NC=C1	REAL250004731775	1	35	-1.0	-62.86	311.32	1.88	-60.98
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004731776	0	37	-1.0	-49.14	319.75	3.27	-45.87
CCCCS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004731777	0	40	-1.0	-47.25	314.24	1.89	-45.36
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCCC)C=N1	REAL250004731778	0	34	-1.0	-51.05	307.69	2.14	-48.91
CCCCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)OC2	REAL250004731779	0	41	-1.0	-49.01	326.01	2.32	-46.69
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004731780	0	42	-1.0	-50.41	327.69	4.08	-46.33
CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=NS1	REAL250004731781	0	34	-1.0	-42.95	309.36	1.41	-41.54
CCCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)COC1	REAL250004731782	0	40	-1.0	-49.90	319.86	1.73	-48.17
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004731783	0	40	-1.0	-54.28	335.43	5.51	-48.77
CCCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004731784	0	32	-1.0	-60.90	287.37	0.16	-60.74
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004731785	0	35	-1.0	-46.29	309.67	2.58	-43.71
CCCCS(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004731786	0	42	-1.0	-50.05	334.26	4.26	-45.79
CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004731787	0	43	-1.0	-49.27	344.28	4.78	-44.49
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004731788	0	45	-1.0	-50.16	348.31	4.64	-45.52
CCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004731789	0	44	-1.0	-48.59	339.91	4.81	-43.78
CCCCS(=O)(=O)[N-]C(=O)C1C2CCC(C2)C1(C)C	REAL250004731790	0	43	-1.0	-51.10	325.73	4.30	-46.80
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004731791	0	37	-1.0	-57.12	325.89	0.38	-56.74
CCCCS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004731792	0	31	-1.0	-40.19	277.62	0.24	-39.95
CCCCS(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004731793	0	33	-1.0	-48.66	290.94	-1.06	-49.72
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCCC)CCC1	REAL250004731794	0	37	-1.0	-46.12	309.46	3.59	-42.53
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004731795	0	31	-1.0	-50.25	294.30	3.48	-46.77
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004731796	0	33	-1.0	-55.18	301.07	-1.91	-57.09
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004731797	0	33	-1.0	-64.29	299.72	-2.09	-66.38
CCCCS(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004731798	0	40	-1.0	-52.16	324.93	3.30	-48.86
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004731799	0	35	-1.0	-58.83	311.03	3.40	-55.43
CCCCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004731800	0	36	-1.0	-46.22	314.27	3.64	-42.58
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004731801	0	32	-1.0	-53.02	291.58	1.71	-51.31
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004731802	0	35	-1.0	-49.62	293.21	1.46	-48.16
CCCCS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004731803	0	39	-1.0	-48.00	324.46	4.10	-43.90
CCCCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004731804	0	33	-1.0	-49.27	304.18	0.90	-48.37
CCCCS(=O)(=O)[N-]C(=O)CC1COCC(C)(C)O1	REAL250004731805	0	41	-1.0	-52.83	333.76	1.84	-50.99
CCCCS(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004731806	0	40	-1.0	-49.43	319.29	1.91	-47.52
CCCCS(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004731807	0	35	-1.0	-45.96	313.96	3.34	-42.62
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004731808	0	34	-1.0	-50.01	303.59	1.24	-48.77
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL250004731809	0	41	-1.0	-56.32	344.06	3.72	-52.60
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)(C)C	REAL250004731810	0	39	-1.0	-47.56	317.42	3.97	-43.59
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004731811	0	40	-1.0	-51.18	322.72	4.49	-46.69
CCCCS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004731812	0	37	-1.0	-54.26	306.61	1.79	-52.47
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004731814	0	36	-1.0	-54.40	312.84	2.57	-51.83
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(CC)=N1	REAL250004731815	0	32	-1.0	-54.89	298.10	1.32	-53.57
CCCCS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004731816	0	40	-1.0	-48.99	316.91	4.43	-44.56
CCCCS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004731817	0	40	-1.0	-47.66	317.28	4.27	-43.39
CCCCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004731818	0	35	-1.0	-50.73	291.85	1.55	-49.18
CCCCS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004731819	0	40	-1.0	-52.22	320.60	4.18	-48.04
CCCCS(=O)(=O)[N-]C(=O)C1(COC)CCCCO1	REAL250004731820	0	41	-1.0	-51.75	331.74	1.09	-50.66
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004731821	0	33	-1.0	-50.76	296.15	2.36	-48.40
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004731822	0	34	-1.0	-53.10	304.79	3.35	-49.75
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1C	REAL250004731823	0	40	-1.0	-49.61	337.60	3.40	-46.21
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004731824	0	33	-1.0	-56.01	302.01	1.34	-54.67
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004731825	0	32	-1.0	-52.79	295.78	2.14	-50.65
CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004731826	0	38	-1.0	-52.43	306.89	4.26	-48.17
CCCCS(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004731827	0	40	-1.0	-50.29	319.34	4.24	-46.05
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CCC	REAL250004731828	0	39	-1.0	-51.57	324.72	5.12	-46.45
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1C(C)=O	REAL250004731829	0	35	-1.0	-59.65	309.96	2.01	-57.64
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004731830	0	33	-1.0	-69.11	293.82	2.53	-66.58
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=NC2=C1	REAL250004731831	0	32	-1.0	-54.48	299.98	2.41	-52.07
CCCCS(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004731832	0	36	-1.0	-55.47	319.14	3.39	-52.08
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004731833	0	34	-1.0	-51.41	301.27	4.12	-47.29
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004731834	0	34	-1.0	-49.92	307.68	4.19	-45.73
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1OC	REAL250004731835	0	35	-1.0	-51.69	317.06	3.82	-47.87
CCCCS(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004731836	0	43	-1.0	-50.69	340.00	3.96	-46.73
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004731837	0	40	-1.0	-49.53	311.87	4.17	-45.36
CCCCS(=O)(=O)[N-]C(=O)C1(OC)CCCCCC1	REAL250004731838	0	43	-1.0	-49.27	328.12	2.84	-46.43
CCCCS(=O)(=O)[N-]C(=O)C(C)(NC(C)=O)C(C)C	REAL250004731839	0	42	-1.0	-46.42	333.95	1.29	-45.13
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004731840	0	40	-1.0	-54.53	329.95	5.47	-49.06
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004731841	0	40	-1.0	-52.23	335.40	5.51	-46.72
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004731842	0	38	-1.0	-51.16	329.42	4.00	-47.16
CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004731843	0	33	-1.0	-48.19	295.72	1.20	-46.99
CCCCS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004731844	0	32	-1.0	-47.92	287.47	1.58	-46.34
CCCCS(=O)(=O)[N-]C(=O)CC1=C(Cl)C=NN1C	REAL250004731845	0	33	-1.0	-47.74	308.11	1.62	-46.12
CCCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004731846	0	36	-1.0	-57.14	310.86	1.79	-55.35
CCCCS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004731847	0	40	-1.0	-48.78	318.92	4.46	-44.32
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004731848	0	29	-1.0	-46.81	276.70	1.17	-45.64
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004731849	0	33	-1.0	-66.65	295.49	4.14	-62.51
CCCCS(=O)(=O)[N-]C(=O)C1=NN2C=CC=C(C)C2=C1	REAL250004731850	0	36	-1.0	-61.15	319.51	3.22	-57.93
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004731851	0	35	-1.0	-47.74	313.11	1.07	-46.67
CCCCS(=O)(=O)[N-]C(=O)CCOCCOCC	REAL250004731852	0	40	-1.0	-47.98	342.34	0.89	-47.09
CCCCS(=O)(=O)[N-]C(=O)COC1(C)CCOCC1	REAL250004731853	0	41	-1.0	-51.85	331.10	1.53	-50.32
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004731854	0	38	-1.0	-53.85	319.90	2.38	-51.47
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004731855	0	37	-1.0	-54.03	306.87	-0.51	-54.54
CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004731856	0	33	-1.0	-48.19	303.21	3.39	-44.80
CCCCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)(C)C	REAL250004731857	0	42	-1.0	-45.59	335.65	1.65	-43.94
CCCCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004731858	0	33	-1.0	-50.62	285.76	2.78	-47.84
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004731859	0	34	-1.0	-44.47	303.59	3.46	-41.01
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004731860	0	37	-1.0	-53.63	312.75	5.03	-48.60
CCCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004731861	0	30	-1.0	-49.84	288.90	1.48	-48.36
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(C)=C1	REAL250004731862	0	37	-1.0	-52.54	318.42	3.09	-49.45
CCCCS(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004731863	0	31	-1.0	-58.30	290.03	2.26	-56.04
CCCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004731864	0	34	-1.0	-48.31	300.07	3.47	-44.84
CCCCS(=O)(=O)[N-]C(=O)CC1(COC)CCCC1	REAL250004731865	0	43	-1.0	-48.92	340.85	2.84	-46.08
C#CCC1(C(=O)[N-]S(=O)(=O)CCCC)CCCCO1	REAL250004731866	0	39	-1.0	-50.21	323.68	2.89	-47.32
CCCCS(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004731867	0	33	-1.0	-63.86	303.14	-0.43	-64.29
CCCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004731868	0	36	-1.0	-48.94	309.12	0.88	-48.06
CCCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004731869	0	31	-1.0	-49.76	281.93	1.80	-47.96
CCCCS(=O)(=O)[N-]C(=O)[C@H](C)CC1CCCCC1	REAL250004731870	0	45	-1.0	-48.75	350.37	5.10	-43.65
CCCCS(=O)(=O)[N-]C(=O)COCC1=NOC(C)=C1	REAL250004731871	0	36	-1.0	-50.91	322.00	2.06	-48.85
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=C1C	REAL250004731872	0	39	-1.0	-52.33	334.52	2.92	-49.41
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC)N=C1	REAL250004731873	0	39	-1.0	-51.24	333.05	2.83	-48.41
CCCCS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004731874	0	30	-1.0	-50.78	285.48	1.30	-49.48
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004731875	0	40	-1.0	-46.34	319.63	2.03	-44.31
CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004731876	0	44	-1.0	-49.12	355.78	5.62	-43.50
CCCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=C1	REAL250004731877	0	32	-1.0	-51.57	298.73	2.49	-49.08
CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004731878	0	32	-1.0	-52.48	287.79	0.38	-52.10
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCC	REAL250004731879	0	37	-1.0	-52.15	316.67	4.92	-47.23
CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004731880	0	43	-1.0	-51.56	327.00	4.15	-47.41
CCCCS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004731881	0	41	-1.0	-54.02	327.73	3.73	-50.29
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004731882	0	39	-1.0	-49.39	329.77	3.77	-45.62
CCCCS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004731883	0	31	-1.0	-50.50	292.81	1.50	-49.00
CCCCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004731884	0	32	-1.0	-46.56	287.72	1.81	-44.75
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)C=C1C	REAL250004731885	0	39	-1.0	-49.00	329.93	3.92	-45.08
CCCCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004731886	0	35	-1.0	-50.72	295.15	1.54	-49.18
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004731887	0	36	-1.0	-49.69	314.30	3.22	-46.47
CCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(C)C=C1	REAL250004731888	0	42	-1.0	-47.71	347.59	5.50	-42.21
CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC(C)=C1	REAL250004731889	0	36	-1.0	-52.26	313.09	3.29	-48.97
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(CC)=C1	REAL250004731890	0	36	-1.0	-51.46	313.09	3.30	-48.16
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)(F)CC	REAL250004731891	0	38	-1.0	-55.56	314.70	3.14	-52.42
CCCCS(=O)(=O)[N-]C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004731892	0	35	-1.0	-48.41	306.84	1.10	-47.31
CCCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004731893	0	34	-1.0	-46.11	287.17	0.83	-45.28
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004731894	0	37	-1.0	-58.11	324.12	2.74	-55.37
CCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCOC1	REAL250004731895	0	41	-1.0	-50.81	333.28	2.08	-48.73
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004731896	0	37	-1.0	-58.60	322.60	4.79	-53.81
CCCCS(=O)(=O)[N-]C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004731897	0	33	-1.0	-55.68	300.83	3.42	-52.26
CCCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)CC	REAL250004731898	0	44	-1.0	-47.75	343.78	4.37	-43.38
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C)C=C1	REAL250004731899	0	40	-1.0	-50.96	340.67	5.65	-45.31
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(CCC)=C1	REAL250004731900	0	39	-1.0	-51.05	334.60	4.08	-46.97
CCCCS(=O)(=O)[N-]C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004731901	0	36	-1.0	-58.27	315.30	2.49	-55.78
CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CO1	REAL250004731902	0	32	-1.0	-49.59	285.56	-1.06	-50.65
CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004731903	0	36	-1.0	-54.82	311.91	0.33	-54.49
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004731904	0	41	-1.0	-50.07	340.44	3.53	-46.54
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004731905	0	34	-1.0	-53.62	305.29	1.52	-52.10
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004731906	0	29	-1.0	-54.06	271.72	0.60	-53.46
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004731907	0	39	-1.0	-50.33	313.73	3.34	-46.99
CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=NN1C	REAL250004731908	0	39	-1.0	-49.24	327.27	3.17	-46.07
CCCCS(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004731909	0	30	-1.0	-46.17	284.29	2.80	-43.37
CCCCS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004731910	0	36	-1.0	-46.83	310.40	3.01	-43.82
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004731911	0	32	-1.0	-46.67	296.62	-3.89	-50.56
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CCC2)=NN1C	REAL250004731912	0	40	-1.0	-49.00	335.25	3.71	-45.29
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004731913	0	35	-1.0	-49.89	307.34	2.48	-47.41
CCCCS(=O)(=O)[N-]C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004731914	0	37	-1.0	-49.20	324.62	4.98	-44.22
CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1	REAL250004731915	0	36	-1.0	-46.70	314.66	4.19	-42.51
CCCCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004731916	0	36	-1.0	-52.88	306.49	3.20	-49.68
CCCCS(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004731917	0	38	-1.0	-53.23	319.53	0.14	-53.09
CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004731918	0	43	-1.0	-51.56	327.00	4.15	-47.41
CCCCS(=O)(=O)[N-]C(=O)C1=CNC=C1CC	REAL250004731919	0	34	-1.0	-58.07	296.08	2.25	-55.82
C#CC1(C(=O)[N-]S(=O)(=O)CCCC)CCCC1	REAL250004731920	0	35	-1.0	-50.78	299.52	3.43	-47.35
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=NN(C)C=C1	REAL250004731921	0	39	-1.0	-53.44	331.00	2.42	-51.02
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004731922	0	34	-1.0	-61.16	293.18	2.56	-58.60
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004731923	0	33	-1.0	-48.45	302.57	2.30	-46.15
CCCCS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004731924	0	33	-1.0	-43.61	291.65	1.41	-42.20
CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004731925	0	40	-1.0	-51.64	313.93	3.96	-47.68
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004731926	0	32	-1.0	-48.91	290.99	3.43	-45.48
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004731927	0	38	-1.0	-49.80	301.39	1.64	-48.16
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004731928	0	34	-1.0	-48.01	306.72	1.76	-46.25
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1Cl	REAL250004731929	0	33	-1.0	-52.77	302.89	4.17	-48.60
CCCCS(=O)(=O)[N-]C(=O)C(CC)CCOC	REAL250004731930	0	39	-1.0	-48.68	321.09	1.67	-47.01
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004731931	0	33	-1.0	-49.20	291.60	1.12	-48.08
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004731932	0	33	-1.0	-45.46	296.29	2.16	-43.30
CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=N1	REAL250004731933	0	32	-1.0	-54.31	293.19	1.36	-52.95
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004731934	0	30	-1.0	-53.40	285.51	2.66	-50.74
CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=C(C)S1	REAL250004731935	0	35	-1.0	-47.22	319.44	2.36	-44.86
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2C1	REAL250004731936	0	40	-1.0	-50.06	333.52	5.17	-44.89
CCCCS(=O)(=O)[N-]C(=O)C1=NN(CCC)C=C1	REAL250004731937	0	36	-1.0	-58.80	315.62	2.30	-56.50
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)CC	REAL250004731938	0	39	-1.0	-49.12	327.84	3.46	-45.66
CCCCS(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004731939	0	32	-1.0	-42.61	285.97	2.29	-40.32
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004731940	0	34	-1.0	-54.07	293.99	3.84	-50.23
CCCCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004731941	0	36	-1.0	-46.97	304.86	3.16	-43.81
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004731942	0	34	-1.0	-43.61	296.31	3.36	-40.25
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004731943	0	37	-1.0	-53.95	314.90	3.61	-50.34
CCCCS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004731944	0	36	-1.0	-47.94	298.56	-3.45	-51.39
CCCCS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004731945	0	34	-1.0	-49.03	294.13	-0.87	-49.90
CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(CC)C1	REAL250004731946	0	41	-1.0	-47.65	333.01	3.66	-43.99
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=C1F	REAL250004731947	0	33	-1.0	-60.40	304.36	3.21	-57.19
CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004731948	0	35	-1.0	-46.14	308.96	3.58	-42.56
CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004731949	0	38	-1.0	-49.24	313.28	1.74	-47.50
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004731950	0	36	-1.0	-57.22	310.33	2.99	-54.23
CCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1(C)C	REAL250004731951	0	40	-1.0	-45.02	320.39	0.10	-44.92
CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004731952	0	37	-1.0	-55.30	313.44	3.60	-51.70
CCCCS(=O)(=O)[N-]C(=O)C1CC(CC)(CC)C1	REAL250004731953	0	42	-1.0	-49.85	331.55	4.16	-45.69
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004731954	0	40	-1.0	-50.46	319.53	4.20	-46.26
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004731955	0	36	-1.0	-56.49	314.60	3.15	-53.34
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004731956	0	33	-1.0	-55.38	291.59	1.64	-53.74
CCCCS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004731957	0	35	-1.0	-49.61	309.84	2.36	-47.25
CCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)NC(C)=O	REAL250004731958	0	42	-1.0	-58.87	342.77	2.22	-56.65
CCCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=C(C)O1	REAL250004731959	0	38	-1.0	-49.76	331.31	0.55	-49.21
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004731960	0	35	-1.0	-47.46	309.66	0.43	-47.03
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004731961	0	34	-1.0	-54.44	304.95	-1.63	-56.07
CCCCS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004731962	0	33	-1.0	-56.65	300.71	1.68	-54.97
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004731963	0	35	-1.0	-46.07	314.00	2.58	-43.49
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004731964	0	35	-1.0	-44.82	296.43	2.10	-42.72
CCCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)S1	REAL250004731965	0	32	-1.0	-48.68	298.04	1.58	-47.10
CCCCS(=O)(=O)[N-]C(=O)CC(CC)CCC	REAL250004731966	0	41	-1.0	-48.27	327.31	3.99	-44.28
CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004731967	0	32	-1.0	-51.62	297.99	2.55	-49.07
CCCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(C)C=C12	REAL250004731968	0	36	-1.0	-56.93	318.48	3.92	-53.01
CCCCS(=O)(=O)[N-]C(=O)C1=COC2=CC(C)=CC=C12	REAL250004731969	0	36	-1.0	-55.53	318.45	3.93	-51.60
CCCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004731970	0	31	-1.0	-48.52	287.31	3.03	-45.49
CCCCS(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004731971	0	33	-1.0	-46.85	301.67	3.71	-43.14
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CCCC	REAL250004731972	0	35	-1.0	-43.86	315.59	-0.77	-44.63
CCCCS(=O)(=O)[N-]C(=O)C1=C(COC)C=CO1	REAL250004731973	0	34	-1.0	-50.95	303.63	0.74	-50.21
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004731974	0	35	-1.0	-54.33	317.98	0.99	-53.34
CCCCS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004731975	0	41	-1.0	-46.81	299.11	5.28	-41.53
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004731976	0	33	-1.0	-50.36	293.50	0.50	-49.86
CCCCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004731977	0	32	-1.0	-48.31	283.03	-2.04	-50.35
CCCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004731978	0	36	-1.0	-50.30	314.05	1.69	-48.61
CCCCS(=O)(=O)[N-]C(=O)C(OC)C1CC(F)(F)C1	REAL250004731979	0	37	-1.0	-48.11	325.37	2.95	-45.16
CCCCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004731980	0	38	-1.0	-50.05	318.87	1.13	-48.92
CCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004731981	0	45	-1.0	-50.12	344.99	4.39	-45.73
CCCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C(C)=C1	REAL250004731982	0	39	-1.0	-53.21	335.90	2.61	-50.60
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004731983	0	30	-1.0	-51.02	279.29	0.63	-50.39
CCCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004731984	0	33	-1.0	-46.79	288.38	2.65	-44.14
CCCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004731985	0	39	-1.0	-55.02	318.96	3.17	-51.85
CCCCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004731986	0	33	-1.0	-47.05	291.21	3.00	-44.05
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004731987	0	35	-1.0	-50.65	311.20	0.51	-50.14
CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004731988	0	28	-1.0	-51.80	277.23	0.82	-50.98
CCCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004731989	0	29	-1.0	-47.46	263.72	-2.76	-50.22
CCCCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004731990	0	29	-1.0	-47.49	263.74	-2.76	-50.25
CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(CC)N=C1	REAL250004731991	0	39	-1.0	-52.56	333.03	2.77	-49.79
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1F	REAL250004731992	0	34	-1.0	-47.50	317.63	4.03	-43.47
CCCCS(=O)(=O)[N-]C(=O)CC(CC)C1CC1	REAL250004731993	0	39	-1.0	-47.27	317.02	3.99	-43.28
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004731994	0	38	-1.0	-53.38	322.68	3.10	-50.28
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004731995	0	35	-1.0	-49.91	304.09	-1.03	-50.94
CCCCS(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004731996	0	35	-1.0	-42.81	301.40	0.64	-42.17
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004731997	0	34	-1.0	-50.53	301.76	-0.23	-50.76
CCCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004731998	0	35	-1.0	-50.62	313.11	1.52	-49.10
CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1Cl	REAL250004731999	0	33	-1.0	-57.68	309.26	2.04	-55.64
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004732000	0	32	-1.0	-50.02	293.63	2.43	-47.59
CCCCS(=O)(=O)[N-]C(=O)C(CC)C1CCOCC1	REAL250004732001	0	43	-1.0	-49.73	332.29	2.48	-47.25
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004732002	0	32	-1.0	-46.44	289.36	-1.20	-47.64
CCCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004732003	0	40	-1.0	-48.92	330.80	0.60	-48.32
CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004732004	0	36	-1.0	-48.39	313.00	3.01	-45.38
CCCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004732005	0	39	-1.0	-47.16	323.21	4.04	-43.12
CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004732006	0	38	-1.0	-52.80	313.96	1.95	-50.85
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004732007	0	35	-1.0	-63.56	311.17	0.52	-63.04
CCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(OC)[C@H]2C1	REAL250004732008	0	41	-1.0	-54.09	328.60	3.10	-50.99
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)OC2=CC=C1	REAL250004732009	0	36	-1.0	-57.70	315.99	4.15	-53.55
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004732010	0	37	-1.0	-50.19	313.74	4.66	-45.53
CCCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004732011	0	43	-1.0	-49.44	337.35	4.81	-44.63
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004732012	0	33	-1.0	-53.98	301.60	4.31	-49.67
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004732013	0	33	-1.0	-55.35	281.52	2.50	-52.85
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004732014	0	33	-1.0	-53.66	305.86	4.40	-49.26
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004732015	0	39	-1.0	-50.77	314.30	3.65	-47.12
CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1C	REAL250004732016	0	36	-1.0	-54.48	316.72	3.14	-51.34
CCCCS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004732017	0	40	-1.0	-52.64	314.89	4.09	-48.55
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(OC)=C1	REAL250004732018	0	36	-1.0	-49.02	317.93	0.36	-48.66
CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CCOC	REAL250004732019	0	42	-1.0	-45.58	332.42	1.98	-43.60
CCCCS(=O)(=O)[N-]C(=O)C(C)SCC	REAL250004732020	0	33	-1.0	-50.29	294.31	2.52	-47.77
CCCCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004732021	0	35	-1.0	-51.97	296.33	0.52	-51.45
CCCCS(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004732024	0	30	-1.0	-44.71	287.11	2.67	-42.04
CCCCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004732025	0	32	-1.0	-45.42	280.50	2.18	-43.24
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004732026	0	35	-1.0	-48.22	301.92	2.47	-45.75
CCCCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004732027	0	37	-1.0	-54.18	311.68	2.50	-51.68
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004732028	0	36	-1.0	-51.81	309.49	3.11	-48.70
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1C	REAL250004732029	0	38	-1.0	-45.48	327.69	3.27	-42.21
CCCCS(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004732030	0	40	-1.0	-53.34	323.00	2.53	-50.81
CCCCS(=O)(=O)[N-]C(=O)CCC1=NN=C(C)N1C	REAL250004732031	0	38	-1.0	-52.57	328.14	3.25	-49.32
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)N=C1C	REAL250004732032	0	37	-1.0	-44.98	318.66	2.19	-42.79
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004732033	0	41	-1.0	-51.19	321.59	2.30	-48.89
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004732034	0	37	-1.0	-50.67	310.06	3.89	-46.78
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004732035	0	34	-1.0	-50.95	303.32	1.49	-49.46
CCCCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004732036	0	41	-1.0	-49.15	332.53	3.29	-45.86
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004732037	0	29	-1.0	-45.31	272.11	1.40	-43.91
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004732038	0	32	-1.0	-51.47	293.50	0.77	-50.70
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCCC2)N=C1	REAL250004732039	0	40	-1.0	-51.23	336.18	3.37	-47.86
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(CCC)=N1	REAL250004732040	0	35	-1.0	-54.47	319.60	2.10	-52.37
CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1C	REAL250004732041	0	33	-1.0	-47.45	304.73	2.27	-45.18
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004732042	0	29	-1.0	-40.62	276.65	1.23	-39.39
CCCCS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004732043	0	33	-1.0	-51.02	298.76	1.17	-49.85
CCCCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@H]1C(=O)OC	REAL250004732044	0	36	-1.0	-53.69	316.25	3.21	-50.48
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004732045	0	37	-1.0	-50.89	310.90	4.94	-45.95
CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC(OC)=C1F	REAL250004732046	0	33	-1.0	-60.86	298.97	0.52	-60.34
CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004732047	0	31	-1.0	-65.94	293.61	1.27	-64.67
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004732048	0	35	-1.0	-56.00	304.79	2.88	-53.12
CCCCS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004732049	0	38	-1.0	-47.57	308.34	1.82	-45.75
CCCCS(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004732050	0	35	-1.0	-51.52	315.10	1.17	-50.35
CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004732051	0	32	-1.0	-62.17	289.13	2.17	-60.00
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004732052	0	31	-1.0	-48.44	289.09	1.78	-46.66
CCCCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004732053	0	35	-1.0	-46.79	296.24	2.69	-44.10
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCCC	REAL250004732054	0	30	-1.0	-45.79	282.66	2.48	-43.31
CCCCS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004732055	0	39	-1.0	-49.00	317.97	3.98	-45.02
CCCCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004732056	0	39	-1.0	-47.83	322.56	4.26	-43.57
CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004732057	0	39	0.0	-40.95	306.24	3.13	-37.82
CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004732057	1	39	0.0	-53.12	312.46	2.95	-50.17
CCCCS(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004732058	0	36	-1.0	-44.31	310.04	3.69	-40.62
CCCCS(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004732059	0	38	-1.0	-51.65	334.48	3.83	-47.82
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004732060	0	32	-1.0	-50.76	291.28	0.30	-50.46
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCC	REAL250004732061	0	39	-1.0	-45.78	313.68	3.52	-42.26
CCCCS(=O)(=O)[N-]C(=O)CC(CC)OC	REAL250004732062	0	36	-1.0	-48.94	300.03	1.81	-47.13
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004732063	0	43	-1.0	-51.95	348.66	3.03	-48.92
CCCCS(=O)(=O)[N-]C(=O)CC(CC)C1CCC1	REAL250004732064	0	42	-1.0	-48.39	331.16	4.46	-43.93
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004732065	0	36	-1.0	-50.54	313.99	2.86	-47.68
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004732066	0	36	-1.0	-49.32	314.13	2.91	-46.41
CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CS1	REAL250004732067	0	34	-1.0	-50.81	305.48	3.92	-46.89
CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004732068	0	40	-1.0	-50.21	311.03	3.96	-46.25
CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004732069	0	35	-1.0	-42.81	296.88	2.05	-40.76
CCCCS(=O)(=O)[N-]C(=O)C1=C(CCC)N=CO1	REAL250004732070	0	35	-1.0	-49.99	307.05	-0.28	-50.27
CCCCS(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004732071	0	35	-1.0	-55.40	302.45	2.35	-53.05
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004732072	0	36	-1.0	-47.94	308.84	1.23	-46.71
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CCC)C=C1	REAL250004732073	0	42	-1.0	-48.60	355.73	5.83	-42.77
C=CC1(CC(=O)[N-]S(=O)(=O)CCCC)CCOCC1	REAL250004732074	0	41	-1.0	-45.44	319.43	1.96	-43.48
CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=C(F)C=C1	REAL250004732075	0	37	-1.0	-48.73	322.65	4.87	-43.86
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004732076	0	33	-1.0	-59.24	292.74	1.23	-58.01
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)(C)CC1	REAL250004732077	0	45	-1.0	-50.94	340.83	4.39	-46.55
CCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004732078	0	35	-1.0	-47.77	297.28	1.07	-46.70
CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1C(F)(F)F	REAL250004732079	0	31	-1.0	-42.06	297.54	2.49	-39.57
CCCCS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004732080	0	38	-1.0	-52.86	303.54	1.75	-51.11
CCCCS(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004732081	0	39	-1.0	-54.29	312.59	1.13	-53.16
CCCCS(=O)(=O)[N-]C(=O)C1(CC(C)=O)CCCC1	REAL250004732082	0	41	-1.0	-61.61	332.80	3.94	-57.67
CCCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004732083	0	41	-1.0	-47.59	332.32	3.24	-44.35
CCCCS(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004732084	0	40	-1.0	-58.85	327.61	3.86	-54.99
CCCCS(=O)(=O)[N-]C(=O)CC1CCN2C=NC=C2C1	REAL250004732085	0	40	-1.0	-53.03	329.95	4.50	-48.53
CCCCS(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004732086	0	34	-1.0	-48.06	309.15	1.68	-46.38
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004732087	0	39	-1.0	-51.44	321.07	3.66	-47.78
CCCCS(=O)(=O)[N-]C(=O)C1=C2C(C)=CC=CN2N=C1	REAL250004732088	0	36	-1.0	-57.01	309.02	3.27	-53.74
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004732089	0	32	-1.0	-58.49	289.04	1.68	-56.81
CCCCS(=O)(=O)[N-]C(=O)C1=NC2=C(C)C=NN2C=C1	REAL250004732090	0	35	-1.0	-51.21	314.08	2.50	-48.71
CCCCS(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004732091	0	32	-1.0	-59.64	298.94	3.18	-56.46
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004732092	0	32	-1.0	-52.98	299.03	2.04	-50.94
C#CCC1(C(=O)[N-]S(=O)(=O)CCCC)CCCC1	REAL250004732093	0	38	-1.0	-51.35	315.80	4.66	-46.69
CCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004732094	0	34	-1.0	-46.17	298.07	0.98	-45.19
CCCCS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004732095	0	33	-1.0	-45.38	295.02	3.70	-41.68
CCCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004732096	0	36	-1.0	-53.99	316.28	3.15	-50.84
CCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1CC	REAL250004732097	0	33	-1.0	-51.16	297.47	3.26	-47.90
CCCCS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004732098	0	39	-1.0	-49.63	319.82	3.87	-45.76
CCCCS(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004732099	0	32	-1.0	-44.40	289.47	-0.92	-45.32
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004732100	0	32	-1.0	-61.72	290.90	1.24	-60.48
CCCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C(C)C1	REAL250004732101	0	45	-1.0	-48.53	338.78	4.60	-43.93
CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004732102	0	34	-1.0	-52.58	300.70	1.41	-51.17
CCCCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004732103	0	31	-1.0	-46.93	280.97	1.62	-45.31
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004732104	0	34	-1.0	-51.41	301.27	4.12	-47.29
CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004732105	0	36	-1.0	-48.27	310.34	2.91	-45.36
CCCCS(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004732106	0	30	-1.0	-44.93	284.22	3.33	-41.60
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004732107	0	33	-1.0	-43.43	301.14	2.14	-41.29
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004732108	0	38	-1.0	-51.88	329.81	0.69	-51.19
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004732109	0	35	-1.0	-52.34	308.24	4.69	-47.65
CCCCS(=O)(=O)[N-]C(=O)C1(COC)CC=CCC1	REAL250004732110	0	41	-1.0	-52.68	334.38	2.53	-50.15
CCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004732111	0	35	-1.0	-51.61	297.24	1.11	-50.50
CCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004732112	0	38	-1.0	-50.67	314.21	2.68	-47.99
CCCCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004732113	0	33	-1.0	-45.82	285.55	2.60	-43.22
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004732114	0	32	-1.0	-64.23	287.12	1.86	-62.37
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCC	REAL250004732115	0	45	-1.0	-49.00	356.60	5.04	-43.96
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCC	REAL250004732116	0	42	-1.0	-48.38	339.59	4.83	-43.55
CCCCS(=O)(=O)[N-]C(=O)C(OCC(C)C)C(C)C	REAL250004732117	0	45	-1.0	-51.29	361.39	4.83	-46.46
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004732118	0	32	-1.0	-56.10	289.07	4.19	-51.91
CCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004732119	0	38	-1.0	-47.32	313.29	2.09	-45.23
CCCCS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004732120	0	36	-1.0	-48.18	298.39	1.49	-46.69
CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004732121	0	36	-1.0	-46.59	312.44	3.28	-43.31
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC)=C1	REAL250004732122	0	32	-1.0	-54.65	296.22	4.22	-50.43
CCCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL250004732123	0	36	-1.0	-46.70	314.67	4.19	-42.51
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004732124	0	40	-1.0	-51.81	334.95	5.41	-46.40
CCCCS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004732125	0	38	-1.0	-48.80	302.63	1.57	-47.23
CCCCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004732126	0	35	-1.0	-52.44	291.68	1.15	-51.29
CCCCS(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004732127	0	38	-1.0	-48.74	313.02	1.66	-47.08
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004732128	0	34	-1.0	-49.06	296.78	3.36	-45.70
CCCCS(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004732129	0	34	-1.0	-62.88	303.13	1.61	-61.27
CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004732130	0	34	-1.0	-45.06	297.24	2.77	-42.29
CCCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004732132	0	39	-1.0	-50.17	329.67	4.79	-45.38
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)C=C1C	REAL250004732133	0	36	-1.0	-46.56	312.31	0.39	-46.17
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004732134	0	37	-1.0	-48.58	303.19	3.78	-44.80
CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004732135	0	36	-1.0	-46.38	307.61	3.35	-43.03
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2CCC2)N=C1	REAL250004732136	0	40	-1.0	-52.03	336.96	3.39	-48.64
CCCCS(=O)(=O)[N-]C(=O)C=CCOCCOC	REAL250004732137	0	38	-1.0	-53.95	333.75	0.51	-53.44
CCCCS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004732138	0	37	-1.0	-48.86	306.19	3.69	-45.17
CCCCS(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C	REAL250004732139	0	41	-1.0	-47.93	319.69	3.60	-44.33
CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004732140	0	33	-1.0	-48.47	300.73	3.30	-45.17
CCCCS(=O)(=O)[N-]C(=O)C(CC)N1C=NC=N1	REAL250004732141	0	35	-1.0	-43.55	303.25	3.41	-40.14
CCCCS(=O)(=O)[N-]C(=O)CN1N=C(C)C(C)=C1C	REAL250004732142	0	39	-1.0	-54.08	332.94	2.66	-51.42
C#CCC1(C(=O)[N-]S(=O)(=O)CCCC)CCOC1	REAL250004732143	0	36	-1.0	-47.72	306.35	2.01	-45.71
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=N1	REAL250004732144	0	31	-1.0	-59.62	298.81	0.40	-59.22
CCCCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004732145	0	35	-1.0	-52.01	301.49	1.50	-50.51
CCCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004732146	0	33	-1.0	-51.16	296.11	2.80	-48.36
CCCCS(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004732147	0	36	-1.0	-47.87	303.32	3.88	-43.99
CCCCS(=O)(=O)[N-]C(=O)CC1CCCC(C)(C)O1	REAL250004732148	0	43	-1.0	-52.95	340.19	3.63	-49.32
CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1CC	REAL250004732149	0	37	-1.0	-49.21	313.67	1.56	-47.65
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004732150	0	36	-1.0	-50.93	306.80	3.07	-47.86
CCCCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CN=C1	REAL250004732151	0	36	-1.0	-53.52	318.34	1.87	-51.65
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NC(C)=C1	REAL250004732152	0	41	-1.0	-47.42	350.84	3.87	-43.55
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004732153	0	36	-1.0	-48.95	317.38	1.20	-47.75
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1C	REAL250004732154	0	40	-1.0	-53.18	334.67	3.16	-50.02
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1CC	REAL250004732155	0	36	-1.0	-52.13	317.16	3.98	-48.15
CCCCS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004732156	0	36	-1.0	-50.60	301.48	2.39	-48.21
CCCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004732157	0	35	-1.0	-48.69	302.41	3.09	-45.60
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=N1	REAL250004732158	0	35	-1.0	-53.51	306.73	0.58	-52.93
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C(C)=C1	REAL250004732159	0	36	-1.0	-46.99	314.77	2.47	-44.52
CCCCS(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004732160	0	39	-1.0	-52.38	322.30	3.98	-48.40
CCCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004732161	0	31	-1.0	-49.99	282.21	0.04	-49.95
CCCCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004732162	0	36	-1.0	-47.88	313.07	3.59	-44.29
CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=C(C)S1	REAL250004732163	0	30	-1.0	-51.27	295.69	3.23	-48.04
CCCCS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004732164	0	32	-1.0	-49.26	285.72	-0.07	-49.33
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004732165	0	35	-1.0	-72.92	305.54	1.81	-71.11
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004732166	0	40	-1.0	-52.41	343.45	6.03	-46.38
CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004732167	0	28	-1.0	-51.73	266.86	0.39	-51.34
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004732168	0	39	-1.0	-50.81	326.92	3.70	-47.11
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004732169	0	37	-1.0	-48.28	313.17	3.78	-44.50
CCCCS(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004732170	0	40	-1.0	-46.96	312.16	1.69	-45.27
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004732171	0	32	-1.0	-47.97	286.31	4.32	-43.65
CCCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=NN1C	REAL250004732172	0	33	-1.0	-53.45	298.18	2.09	-51.36
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C1CCC1	REAL250004732173	0	40	-1.0	-50.42	337.32	4.00	-46.42
CCCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004732174	0	34	-1.0	-51.11	297.70	2.07	-49.04
CCCCS(=O)(=O)[N-]C(=O)CC1OCCCC1(C)C	REAL250004732175	0	43	-1.0	-52.14	335.04	3.29	-48.85
CCCCS(=O)(=O)[N-]C(=O)CCC1COC(C)(C)O1	REAL250004732176	0	41	-1.0	-47.91	343.13	1.78	-46.13
CCCCS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004732177	0	31	-1.0	-50.66	283.64	-0.34	-51.00
CCCCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)CO2	REAL250004732178	0	41	-1.0	-52.72	326.13	2.38	-50.34
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004732179	0	33	-1.0	-54.76	296.15	3.38	-51.38
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)NC1=O	REAL250004732180	0	36	-1.0	-66.13	311.04	1.42	-64.71
CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C(C)=C1	REAL250004732181	0	36	-1.0	-59.92	313.95	2.04	-57.88
CCCCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004732182	0	37	-1.0	-48.99	303.22	3.91	-45.08
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1CCC	REAL250004732183	0	37	-1.0	-54.16	315.47	4.60	-49.56
CCCCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004732184	0	32	-1.0	-49.65	290.80	1.52	-48.13
CCCCS(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004732185	0	36	-1.0	-46.79	316.25	0.60	-46.19
CCCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004732186	0	40	-1.0	-48.96	328.01	4.54	-44.42
CCCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004732187	0	39	-1.0	-46.80	317.01	3.81	-42.99
CCCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004732188	0	37	-1.0	-47.61	312.81	2.18	-45.43
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004732189	0	32	-1.0	-50.99	296.60	3.05	-47.94
CCCCS(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004732190	0	34	-1.0	-52.46	305.05	1.18	-51.28
CCCCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004732191	0	35	-1.0	-48.42	291.38	1.04	-47.38
CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1(F)F	REAL250004732192	0	37	-1.0	-49.16	313.79	4.19	-44.97
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004732193	0	42	-1.0	-50.39	330.43	4.19	-46.20
CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004732194	0	33	-1.0	-49.20	296.31	2.39	-46.81
CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004732195	0	39	-1.0	-46.21	319.01	3.25	-42.96
CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004732196	0	36	-1.0	-52.20	308.31	2.91	-49.29
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL250004732197	0	41	-1.0	-55.91	341.60	3.47	-52.44
CCCCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004732198	0	28	-1.0	-49.39	259.94	0.95	-48.44
CCCCS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004732199	0	37	-1.0	-46.22	303.92	1.24	-44.98
CCCCS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004732200	0	36	-1.0	-44.67	298.73	-0.74	-45.41
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004732201	0	32	-1.0	-55.90	286.30	1.80	-54.10
CCCCS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004732202	0	37	-1.0	-52.96	307.97	2.17	-50.79
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004732203	0	41	-1.0	-50.07	340.44	3.53	-46.54
CCCCS(=O)(=O)[N-]C(=O)CC1CC(OC)C1(C)C	REAL250004732204	0	43	-1.0	-48.04	348.53	2.76	-45.28
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004732205	0	33	-1.0	-59.75	292.15	1.17	-58.58
CCCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004732206	0	37	-1.0	-50.87	320.03	4.00	-46.87
CCCCS(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004732207	0	37	-1.0	-54.13	309.94	3.81	-50.32
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CCCC)C2	REAL250004732208	0	38	-1.0	-48.82	320.47	4.30	-44.52
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CCCC2)=NN1	REAL250004732209	0	40	-1.0	-47.08	334.64	2.41	-44.67
CCCCS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004732210	0	34	-1.0	-52.99	290.16	3.10	-49.89
CCCCS(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004732211	0	35	-1.0	-55.19	314.67	1.71	-53.48
CCCCS(=O)(=O)[N-]C(=O)CN1N=CC(Cl)=C1C	REAL250004732212	0	33	-1.0	-49.07	309.66	2.01	-47.06
CCCCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004732213	0	35	-1.0	-69.72	311.74	1.66	-68.06
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004732214	0	37	-1.0	-51.13	317.70	0.55	-50.58
CCCCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004732215	0	40	-1.0	-49.43	314.89	4.13	-45.30
CCCCS(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004732216	0	38	-1.0	-50.43	323.32	5.15	-45.28
CCCCS(=O)(=O)[N-]C(=O)CCCOCCC	REAL250004732217	0	39	-1.0	-49.20	329.85	2.23	-46.97
CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004732218	0	31	-1.0	-47.61	285.73	2.40	-45.21
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004732219	0	35	-1.0	-52.33	304.72	3.33	-49.00
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC2=C1OCC2	REAL250004732220	0	38	-1.0	-61.73	325.31	4.39	-57.34
CCCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004732221	0	32	-1.0	-53.38	298.65	2.60	-50.78
CCCCS(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004732222	0	44	-1.0	-48.00	336.50	4.08	-43.92
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(OC)C2)C1	REAL250004732223	0	41	-1.0	-48.82	340.35	2.74	-46.08
CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004732224	0	35	-1.0	-55.26	303.69	1.61	-53.65
CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004732225	0	40	-1.0	-47.52	319.26	1.94	-45.58
CCCCS(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004732226	0	40	-1.0	-62.48	323.59	0.45	-62.03
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC1C(F)(F)F	REAL250004732227	0	33	-1.0	-45.01	294.11	2.95	-42.06
CCCCS(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004732228	0	43	-1.0	-48.93	325.33	4.68	-44.25
CCCCS(=O)(=O)[N-]C(=O)C12COC(C)(C1)CCC2	REAL250004732229	0	41	-1.0	-49.08	324.02	2.21	-46.87
CCCCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004732230	0	34	-1.0	-49.98	298.10	3.32	-46.66
CCCCS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004732231	0	36	-1.0	-69.14	316.84	4.51	-64.63
CCCCS(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004732232	0	37	-1.0	-49.71	309.29	3.76	-45.95
CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004732233	0	34	-1.0	-54.88	299.06	3.04	-51.84
CCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004732234	0	37	-1.0	-48.76	298.57	2.19	-46.57
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=N1	REAL250004732235	0	36	-1.0	-54.85	316.97	0.59	-54.26
CCCCS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004732236	0	34	-1.0	-58.39	292.89	2.71	-55.68
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004732237	0	32	-1.0	-50.63	288.93	1.75	-48.88
CCCCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CN2C	REAL250004732238	0	40	-1.0	-61.43	331.90	4.60	-56.83
CCCCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004732239	0	37	-1.0	-48.75	311.60	4.08	-44.67
CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004732240	0	36	-1.0	-50.12	314.27	1.72	-48.40
CCCCS(=O)(=O)[N-]C(=O)C(C)CC(C)CC	REAL250004732241	0	41	-1.0	-48.71	326.88	3.85	-44.86
CCCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C(C)C	REAL250004732242	0	42	-1.0	-48.80	346.71	2.41	-46.39
CCCCS(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004732243	0	30	-1.0	-45.43	298.37	3.17	-42.26
CCCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004732244	0	37	-1.0	-48.84	306.52	3.48	-45.36
CCCCS(=O)(=O)[N-]C(=O)CC(C)CC(F)(F)F	REAL250004732245	0	35	-1.0	-47.44	304.01	2.95	-44.49
CCCCS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004732246	0	40	-1.0	-50.77	329.75	4.44	-46.33
CCCCS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004732247	0	40	-1.0	-51.38	318.96	4.13	-47.25
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2C	REAL250004732248	0	38	-1.0	-61.52	324.71	4.36	-57.16
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004732249	0	37	-1.0	-49.64	317.89	1.28	-48.36
CCCCS(=O)(=O)[N-]C(=O)C1CC2=NN=C(C)N2C1	REAL250004732250	0	36	-1.0	-45.73	310.17	3.04	-42.69
CCCCS(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004732251	0	38	-1.0	-50.14	314.02	1.78	-48.36
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004732252	0	33	-1.0	-56.66	293.35	3.62	-53.04
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004732253	0	43	-1.0	-51.19	328.76	4.55	-46.64
CCCCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004732254	0	32	-1.0	-56.16	301.75	2.52	-53.64
CCCCS(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004732255	0	43	-1.0	-47.97	337.02	4.83	-43.14
CCCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004732256	0	38	-1.0	-48.08	314.64	0.08	-48.00
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004732257	0	33	-1.0	-44.98	304.14	2.10	-42.88
CCCCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004732258	0	33	-1.0	-47.40	283.76	2.69	-44.71
CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C#N)C=C1	REAL250004732259	0	37	-1.0	-46.28	329.06	4.51	-41.77
CCCCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004732260	0	34	-1.0	-44.94	288.28	0.67	-44.27
CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(CC)O1	REAL250004732261	0	40	-1.0	-53.89	325.94	3.19	-50.70
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004732262	0	32	-1.0	-46.93	300.57	3.22	-43.71
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004732263	0	38	-1.0	-53.43	314.10	2.86	-50.57
CCCCS(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004732264	0	39	-1.0	-46.53	320.71	3.92	-42.61
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004732265	0	37	-1.0	-50.94	313.51	3.86	-47.08
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004732266	0	32	-1.0	-46.56	290.38	1.60	-44.96
CCCCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004732267	0	39	-1.0	-48.81	320.47	4.03	-44.78
CCCCS(=O)(=O)[N-]C(=O)CSC1=CN(C)N=C1	REAL250004732268	0	34	-1.0	-49.95	315.05	1.91	-48.04
CCCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004732269	0	41	-1.0	-52.82	334.77	3.27	-49.55
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004732270	0	36	-1.0	-51.93	318.44	4.61	-47.32
CCCCS(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004732271	0	34	-1.0	-47.57	303.77	3.62	-43.95
CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)N=C2C=C1	REAL250004732272	0	36	-1.0	-47.43	317.23	4.18	-43.25
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=NC(C)=N1	REAL250004732273	0	35	-1.0	-57.43	310.95	1.93	-55.50
CCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)CC1	REAL250004732274	0	45	-1.0	-49.00	331.63	4.36	-44.64
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(C)C)CC1	REAL250004732275	0	45	-1.0	-50.21	342.87	4.70	-45.51
CCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004732276	0	32	-1.0	-52.29	289.61	-0.69	-52.98
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004732277	0	33	-1.0	-47.96	295.32	2.96	-45.00
CCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004732278	0	37	-1.0	-45.42	308.68	-0.34	-45.76
CCCCS(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004732279	0	39	-1.0	-49.57	317.59	3.68	-45.89
CCCCS(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004732280	0	40	-1.0	-48.61	327.10	2.16	-46.45
CCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004732281	0	36	-1.0	-58.28	308.04	0.39	-57.89
CCCCS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004732282	0	38	-1.0	-49.31	311.00	2.83	-46.48
CCCCS(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004732283	0	35	-1.0	-45.06	309.17	0.96	-44.10
CCCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004732284	0	38	-1.0	-54.50	315.56	3.06	-51.44
CCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004732285	0	42	-1.0	-48.82	324.52	4.24	-44.58
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004732286	0	34	-1.0	-55.42	296.49	4.38	-51.04
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004732287	0	30	-1.0	-47.27	268.86	2.32	-44.95
CCCCS(=O)(=O)[N-]C(=O)C(C)N1C=CC(C2CC2)=N1	REAL250004732288	0	40	-1.0	-46.76	340.70	3.43	-43.33
CCCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004732289	0	32	-1.0	-58.24	291.36	4.03	-54.21
CCCCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)OC)C1	REAL250004732290	0	39	-1.0	-50.32	328.15	3.11	-47.21
CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004732291	0	30	-1.0	-45.51	286.93	0.41	-45.10
CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004732292	0	30	-1.0	-40.73	280.16	1.17	-39.56
CCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004732293	0	38	-1.0	-48.94	309.88	1.75	-47.19
CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004732294	0	36	-1.0	-49.45	307.34	2.70	-46.75
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004732295	0	33	-1.0	-50.47	306.71	1.92	-48.55
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCNC1=O	REAL250004732296	0	40	-1.0	-42.61	311.88	0.46	-42.15
CCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004732297	0	35	-1.0	-51.26	297.91	2.34	-48.92
CCCCS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004732298	0	40	-1.0	-50.74	326.34	4.57	-46.17
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CCCC)=C1	REAL250004732299	0	36	-1.0	-53.47	327.51	4.60	-48.87
CCCCS(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004732300	0	43	-1.0	-50.41	337.35	4.82	-45.59
CCCCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004732301	0	37	-1.0	-50.17	301.56	3.48	-46.69
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004732302	0	35	-1.0	-53.57	302.44	2.29	-51.28
CCCCS(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004732303	0	37	-1.0	-46.54	313.80	3.60	-42.94
CCCCS(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004732304	0	38	-1.0	-59.52	328.56	2.85	-56.67
CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004732305	0	37	-1.0	-51.68	303.98	3.91	-47.77
CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004732306	0	36	-1.0	-49.31	307.67	3.66	-45.65
CCCCS(=O)(=O)[N-]C(=O)C12CCC(OC)(CC1)C2	REAL250004732307	0	41	-1.0	-51.25	331.14	2.23	-49.02
CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004732308	0	35	-1.0	-47.42	296.86	2.72	-44.70
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004732309	0	35	-1.0	-53.11	313.07	0.51	-52.60
CCCCS(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004732310	0	40	-1.0	-49.85	334.52	2.43	-47.42
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C2C=CC=CN21	REAL250004732311	0	36	-1.0	-56.61	311.26	4.20	-52.41
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(CC(C)C)=N1	REAL250004732312	0	40	-1.0	-50.60	342.36	2.88	-47.72
CCCCS(=O)(=O)[N-]C(=O)C1=NOC(CC)=C1C	REAL250004732313	0	35	-1.0	-53.40	306.46	2.39	-51.01
CCCCS(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004732314	0	37	-1.0	-47.84	313.28	3.81	-44.03
CCCCS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004732315	0	37	-1.0	-48.58	314.71	1.96	-46.62
CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004732315	1	37	-1.0	-48.58	314.71	1.96	-46.62
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)OC(C)C1	REAL250004732316	0	43	-1.0	-49.79	340.74	2.65	-47.14
CCCCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004732317	0	32	-1.0	-47.90	289.57	0.74	-47.16
CCCCS(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004732318	0	36	-1.0	-65.36	317.71	1.79	-63.57
CCCCS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004732319	0	37	-1.0	-44.89	308.44	-0.63	-45.52
CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=C1	REAL250004732320	0	33	-1.0	-50.90	298.53	3.38	-47.52
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004732321	0	39	0.0	-55.76	316.51	3.08	-52.68
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CCCC)N=N1	REAL250004732322	0	38	-1.0	-52.03	332.89	1.63	-50.40
CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C(=O)OC)C1(C)C	REAL250004732323	0	39	-1.0	-54.47	328.64	3.36	-51.11
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(CCC)=C1	REAL250004732324	0	39	-1.0	-58.90	334.97	2.67	-56.23
CCCCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=NN1C	REAL250004732325	0	39	-1.0	-48.43	332.77	3.30	-45.13
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004732326	0	45	0.0	-51.85	340.20	3.99	-47.86
CCCCS(=O)(=O)[N-]C(=O)C1=NOC(CC(C)C)=C1	REAL250004732327	0	38	-1.0	-52.24	328.16	3.05	-49.19
CCCCS(=O)(=O)[N-]C(=O)C1=NOC(C2CC2)=C1C	REAL250004732328	0	36	-1.0	-53.23	317.04	3.19	-50.04
CCCCS(=O)(=O)[N-]C(=O)C1=CN2C(=C[NH+]=C2C)C=C1	REAL250004732329	0	36	-1.0	-48.33	317.39	4.25	-44.08
CCCCS(=O)(=O)[N-]C(=O)C1=CN2C(=CN=C2C)C=C1	REAL250004732329	1	36	-1.0	-48.33	317.39	4.25	-44.08
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004732330	0	37	-1.0	-49.60	317.90	1.29	-48.31
CCCCS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004732331	0	37	-1.0	-46.38	306.30	1.46	-44.92
CCCCS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004732332	0	35	-1.0	-48.25	294.98	2.42	-45.83
CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004732333	0	35	-1.0	-44.77	304.45	3.31	-41.46
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)CCCC	REAL250004732334	0	41	-1.0	-46.83	333.44	2.57	-44.26
CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004732335	0	37	-1.0	-43.50	307.91	-0.27	-43.77
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004732336	0	35	-1.0	-49.51	298.77	-0.44	-49.95
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1C	REAL250004732337	0	37	-1.0	-59.91	313.58	0.44	-59.47
CCCCS(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004732338	0	40	-1.0	-46.82	322.22	2.03	-44.79
CCCCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004732339	0	27	-1.0	-47.70	268.76	1.55	-46.15
CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004732340	0	32	-1.0	-52.08	298.72	2.85	-49.23
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004732341	0	30	-1.0	-45.35	283.44	2.71	-42.64
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004732342	0	36	-1.0	-50.67	301.55	3.46	-47.21
CCCCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004732343	0	35	-1.0	-69.72	311.74	1.66	-68.06
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004732344	0	36	-1.0	-55.69	314.26	3.23	-52.46
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1C	REAL250004732345	0	35	-1.0	-44.12	307.44	-1.68	-45.80
CCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004732346	0	38	-1.0	-47.26	324.11	3.12	-44.14
CCCCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004732347	0	35	-1.0	-51.43	288.90	3.56	-47.87
CCCCS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004732348	0	37	-1.0	-47.26	316.27	3.91	-43.35
CCCCS(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004732349	0	36	-1.0	-59.31	305.80	3.74	-55.57
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004732350	0	34	-1.0	-60.20	297.31	3.03	-57.17
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1F	REAL250004732351	0	36	-1.0	-56.38	316.40	4.53	-51.85
CCCCS(=O)(=O)[N-]C(=O)C1=C(OCC)SC=C1	REAL250004732352	0	34	-1.0	-58.88	311.88	3.19	-55.69
CCCCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004732353	0	39	0.0	-64.64	333.81	3.29	-61.35
CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004732354	0	42	0.0	-40.64	323.88	3.77	-36.87
CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004732354	1	42	0.0	-40.64	323.88	3.77	-36.87
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004732355	0	37	-1.0	-51.07	319.25	4.98	-46.09
CCCCS(=O)(=O)[N-]C(=O)C(=CC1=CC=CC=C1)CC	REAL250004732356	0	40	-1.0	-52.15	334.07	5.37	-46.78
CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CCC)C1	REAL250004732357	0	45	0.0	-40.59	345.39	4.51	-36.08
CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CCC)C1	REAL250004732357	1	45	0.0	-40.59	345.39	4.51	-36.08
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004732358	0	36	-1.0	-48.05	311.07	4.62	-43.43
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=C1C(N)=O	REAL250004732359	0	30	-1.0	-53.59	287.21	-2.69	-56.28
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1C(N)=O	REAL250004732360	0	30	-1.0	-50.79	277.67	-2.19	-52.98
CC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732361	0	35	-1.0	-49.06	305.13	-1.59	-50.65
CN1C=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=C1C(N)=O	REAL250004732362	0	30	-1.0	-53.82	287.22	-2.68	-56.50
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1C(N)=O	REAL250004732363	0	33	-1.0	-50.74	293.84	-1.69	-52.43
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=C1C(N)=O	REAL250004732364	0	36	-1.0	-50.71	310.17	-1.10	-51.81
CCOCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732365	0	33	-1.0	-51.86	301.48	-2.62	-54.48
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732366	0	33	-1.0	-51.49	297.13	-1.67	-53.16
CC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732367	0	33	-1.0	-51.34	299.00	-1.52	-52.86
CSCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732368	0	30	-1.0	-50.33	289.97	-2.53	-52.86
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732369	0	35	-1.0	-50.01	305.58	-1.66	-51.67
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1C(N)=O	REAL250004732370	0	35	-1.0	-50.23	307.59	-1.78	-52.01
CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732371	0	32	-1.0	-49.51	287.45	-2.30	-51.81
CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732372	0	35	-1.0	-49.39	309.90	-1.42	-50.81
CCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732373	0	32	-1.0	-49.24	288.40	-2.20	-51.44
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1C(N)=O	REAL250004732374	0	33	-1.0	-49.78	297.78	-1.43	-51.21
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732375	0	33	-1.0	-52.09	299.85	-2.87	-54.96
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732376	0	33	-1.0	-52.09	299.85	-2.87	-54.96
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732377	0	36	-1.0	-52.41	317.94	-0.78	-53.19
CN1C=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=C1C(N)=O	REAL250004732378	0	29	-1.0	-54.96	282.04	-6.17	-61.13
C=CCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732379	0	33	-1.0	-49.05	301.21	-1.64	-50.69
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=C1C(N)=O	REAL250004732380	0	36	-1.0	-49.40	320.22	-0.64	-50.04
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1C(N)=O	REAL250004732381	0	34	-1.0	-50.17	302.38	-1.19	-51.36
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=C1C(N)=O	REAL250004732382	0	36	-1.0	-50.14	314.76	-0.90	-51.04
CCC=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732383	0	33	-1.0	-51.55	301.58	-1.60	-53.15
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C(N)=O)=C2)CC1	REAL250004732384	0	36	-1.0	-52.42	319.61	-1.03	-53.45
CN1C=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=C1C(N)=O	REAL250004732385	0	32	-1.0	-51.72	294.86	-3.11	-54.83
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1)C1CC1	REAL250004732386	0	36	-1.0	-50.51	317.00	-0.88	-51.39
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=C1C(N)=O	REAL250004732387	0	36	-1.0	-51.78	312.74	-1.12	-52.90
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732388	0	36	-1.0	-49.37	322.71	-0.86	-50.23
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1C(N)=O	REAL250004732389	0	34	-1.0	-53.18	305.15	-1.09	-54.27
CN1C=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1C(N)=O	REAL250004732390	0	34	-1.0	-53.04	306.33	-0.97	-54.01
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732391	0	33	-1.0	-52.51	297.34	-1.60	-54.11
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C(N)=O)=C2)C1	REAL250004732392	0	36	-1.0	-50.69	313.62	-1.09	-51.78
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1C(N)=O	REAL250004732393	0	33	-1.0	-51.32	297.37	-1.52	-52.84
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=C1C(N)=O	REAL250004732394	0	36	-1.0	-50.76	314.03	-0.97	-51.73
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=C1C(N)=O	REAL250004732395	0	36	-1.0	-50.76	314.23	-0.98	-51.74
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732396	0	34	-1.0	-50.89	315.68	-0.90	-51.79
CN1C=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=C1C(N)=O	REAL250004732397	0	36	-1.0	-49.53	318.62	-0.93	-50.46
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732398	0	33	-1.0	-51.32	298.74	-1.51	-52.83
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732399	0	33	-1.0	-51.37	298.81	-1.51	-52.88
CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732400	0	29	-1.0	-49.09	266.90	-2.96	-52.05
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732401	0	36	-1.0	-52.84	318.31	-0.91	-53.75
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732402	0	36	-1.0	-51.51	320.22	-0.74	-52.25
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732403	0	36	-1.0	-51.23	317.90	-0.88	-52.11
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732404	0	36	-1.0	-50.02	316.10	-1.37	-51.39
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732405	0	36	-1.0	-50.75	314.67	-0.74	-51.49
CN1C=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=C1C(N)=O	REAL250004732406	0	33	-1.0	-53.12	309.25	-1.68	-54.80
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732407	0	36	-1.0	-50.03	319.17	-0.75	-50.78
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1C(N)=O	REAL250004732408	0	34	-1.0	-51.86	309.81	-0.71	-52.57
CN1C=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1C(N)=O	REAL250004732409	0	30	-1.0	-49.16	284.34	-2.14	-51.30
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732410	0	36	-1.0	-51.32	323.08	-0.82	-52.14
CC(CF)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732411	0	32	-1.0	-45.11	293.43	-2.18	-47.29
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=C1C(N)=O	REAL250004732412	0	31	-1.0	-46.08	298.44	-1.75	-47.83
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=C1C(N)=O	REAL250004732413	0	31	-1.0	-58.01	294.39	-1.88	-59.89
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732414	0	36	-1.0	-49.08	322.86	-0.97	-50.05
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1)=C1CC1	REAL250004732415	0	34	-1.0	-53.06	312.05	-0.65	-53.71
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732416	0	32	-1.0	-48.36	294.87	-2.16	-50.52
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=C1C(N)=O	REAL250004732417	0	30	-1.0	-54.74	283.83	-2.13	-56.87
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1C(N)=O	REAL250004732418	0	34	-1.0	-51.76	312.67	-0.78	-52.54
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732419	0	33	-1.0	-51.32	298.74	-1.51	-52.83
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732420	0	33	-1.0	-52.10	299.79	-2.88	-54.98
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C(N)=O)=C2)[C@H]1C	REAL250004732421	0	36	-1.0	-50.07	307.02	-0.99	-51.06
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732422	0	32	-1.0	-53.85	307.27	-2.08	-55.93
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(N)=O)=C1	REAL250004732423	0	32	-1.0	-52.64	300.30	-1.02	-53.66
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004732424	0	30	-1.0	-63.86	287.73	1.62	-62.24
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004732425	0	30	-1.0	-60.34	275.91	2.03	-58.31
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C)=C1	REAL250004732426	0	35	-1.0	-58.39	303.61	2.60	-55.79
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732427	0	38	-1.0	-58.81	330.66	3.58	-55.23
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004732428	0	30	-1.0	-63.82	288.04	1.61	-62.21
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004732429	0	33	-1.0	-60.78	294.39	2.62	-58.16
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004732430	0	36	-1.0	-60.38	310.53	3.14	-57.24
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=C1	REAL250004732431	0	38	-1.0	-57.78	320.86	3.22	-54.56
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732432	0	33	-1.0	-61.53	302.25	1.67	-59.86
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C(C)=O)=CC=C1	REAL250004732433	0	33	-1.0	-61.44	295.65	2.57	-58.87
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)C)=C1	REAL250004732434	0	38	-1.0	-58.85	325.95	3.29	-55.56
COCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732435	0	36	-1.0	-60.14	320.56	1.07	-59.07
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732436	0	36	-1.0	-62.24	322.47	2.38	-59.86
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004732437	0	33	-1.0	-61.24	298.05	2.71	-58.53
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732438	0	38	-1.0	-58.80	320.21	3.76	-55.04
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732439	0	30	-1.0	-59.45	288.45	1.66	-57.79
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732440	0	35	-1.0	-59.85	306.36	2.64	-57.21
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004732441	0	35	-1.0	-60.04	306.59	2.45	-57.59
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004732442	0	32	-1.0	-59.11	286.72	1.91	-57.20
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732443	0	35	-1.0	-58.93	309.16	2.80	-56.13
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732444	0	32	-1.0	-58.47	286.89	2.00	-56.47
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004732445	0	33	-1.0	-59.21	296.33	2.77	-56.44
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732446	0	33	-1.0	-61.28	298.33	1.33	-59.95
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732447	0	33	-1.0	-61.28	298.33	1.33	-59.95
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)COC(C)C)=C1	REAL250004732448	0	36	-1.0	-61.69	321.01	2.33	-59.36
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732449	0	36	-1.0	-61.45	323.75	2.48	-58.97
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732450	0	36	-1.0	-62.09	317.30	2.10	-59.99
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732451	0	38	-1.0	-61.11	322.33	3.01	-58.10
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732452	0	36	-1.0	-61.29	318.98	1.88	-59.41
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732453	0	36	-1.0	-62.43	317.18	3.44	-58.99
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004732454	0	29	-1.0	-64.59	280.27	-1.97	-66.56
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732455	0	36	-1.0	-57.19	321.07	1.10	-56.09
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732456	0	34	-1.0	-61.18	312.87	2.15	-59.03
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732457	0	33	-1.0	-58.48	300.47	2.58	-55.90
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004732458	0	36	-1.0	-58.76	318.50	3.56	-55.20
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)C)=C1	REAL250004732459	0	38	-1.0	-58.90	319.97	3.10	-55.80
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732460	0	36	-1.0	-63.14	314.12	1.86	-61.28
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732461	0	38	-1.0	-59.92	326.32	3.32	-56.60
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004732462	0	34	-1.0	-59.23	300.89	3.02	-56.21
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004732463	0	36	-1.0	-60.02	315.58	3.39	-56.63
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732464	0	33	-1.0	-61.67	302.35	2.69	-58.98
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(C)=O)=C2)CC1	REAL250004732465	0	36	-1.0	-62.59	319.02	3.22	-59.37
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004732466	0	32	-1.0	-61.61	293.92	1.12	-60.49
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=C1	REAL250004732467	0	36	-1.0	-59.99	315.25	3.34	-56.65
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732468	0	36	-1.0	-56.89	321.69	1.29	-55.60
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=C1	REAL250004732469	0	36	-1.0	-61.66	311.29	3.08	-58.58
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732470	0	36	-1.0	-59.06	323.48	3.44	-55.62
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004732471	0	34	-1.0	-63.58	305.72	3.21	-60.37
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004732472	0	34	-1.0	-62.83	304.57	3.23	-59.60
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732473	0	33	-1.0	-62.57	296.60	2.63	-59.94
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=C1	REAL250004732474	0	36	-1.0	-60.29	311.86	3.12	-57.17
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004732475	0	33	-1.0	-61.39	296.38	2.71	-58.68
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732476	0	31	-1.0	-60.15	301.04	2.14	-58.01
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=C1	REAL250004732477	0	36	-1.0	-60.75	313.28	3.25	-57.50
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=C1	REAL250004732478	0	36	-1.0	-60.44	312.51	3.23	-57.21
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=C1	REAL250004732479	0	34	-1.0	-56.33	302.63	0.36	-55.97
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732480	0	33	-1.0	-56.90	306.33	-0.98	-57.88
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732481	0	34	-1.0	-60.35	314.94	3.32	-57.03
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=C1	REAL250004732482	0	36	-1.0	-59.34	317.10	3.28	-56.06
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732483	0	38	-1.0	-59.07	324.13	3.36	-55.71
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004732484	0	33	-1.0	-61.24	298.08	2.71	-58.53
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004732485	0	33	-1.0	-61.27	298.06	2.71	-58.56
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1	REAL250004732486	0	33	-1.0	-58.82	300.86	2.65	-56.17
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732487	0	29	-1.0	-58.52	266.16	1.25	-57.27
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732488	0	36	-1.0	-63.05	317.58	3.31	-59.74
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732489	0	36	-1.0	-61.41	319.47	3.47	-57.94
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732490	0	36	-1.0	-61.10	317.33	3.32	-57.78
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732491	0	36	-1.0	-59.50	315.35	2.84	-56.66
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732492	0	36	-1.0	-60.72	313.99	3.48	-57.24
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC#N)=C1	REAL250004732493	0	33	-1.0	-61.96	307.74	2.51	-59.45
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC2C)=C1	REAL250004732494	0	36	-1.0	-59.86	319.99	3.54	-56.32
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004732495	0	34	-1.0	-61.88	309.13	3.50	-58.38
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=C1	REAL250004732496	0	33	-1.0	-56.67	302.59	2.78	-53.89
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004732497	0	30	-1.0	-58.72	284.86	2.16	-56.56
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(C)=O)=C2)CC1	REAL250004732498	0	34	-1.0	-59.89	307.02	1.21	-58.68
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1	REAL250004732499	0	33	-1.0	-64.62	302.08	3.18	-61.44
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732500	0	36	-1.0	-61.42	323.85	3.47	-57.95
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)CF)=C1	REAL250004732501	0	32	-1.0	-53.75	291.93	2.02	-51.73
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732502	0	34	-1.0	-61.79	312.33	0.88	-60.91
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004732503	0	34	-1.0	-61.98	310.33	2.36	-59.62
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC2F)=C1	REAL250004732504	0	33	-1.0	-60.21	301.03	2.71	-57.50
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1	REAL250004732505	0	33	-1.0	-60.91	303.89	2.82	-58.09
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1	REAL250004732506	0	31	-1.0	-55.60	299.20	2.53	-53.07
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1	REAL250004732507	0	31	-1.0	-67.74	293.63	2.33	-65.41
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732508	0	36	-1.0	-58.34	321.05	3.21	-55.13
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)=C1	REAL250004732509	0	34	-1.0	-63.35	312.57	3.65	-59.70
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1	REAL250004732510	0	33	-1.0	-60.79	299.55	2.64	-58.15
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732511	0	32	-1.0	-57.40	295.64	2.15	-55.25
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=C1	REAL250004732512	0	33	-1.0	-59.54	303.07	-1.94	-61.48
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004732513	0	30	-1.0	-56.14	284.98	2.21	-53.93
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004732514	0	34	-1.0	-61.98	313.23	3.51	-58.47
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004732515	0	33	-1.0	-61.24	298.08	2.71	-58.53
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732516	0	33	-1.0	-61.77	300.62	1.41	-60.36
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=C1	REAL250004732517	0	36	-1.0	-59.41	310.29	3.92	-55.49
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732518	0	32	-1.0	-63.22	306.53	2.13	-61.09
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004732519	0	32	-1.0	-62.42	299.57	3.20	-59.22
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004732520	0	31	-1.0	-57.52	290.54	-2.17	-59.69
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=C1	REAL250004732521	0	34	-1.0	-54.20	309.35	3.36	-50.84
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004732522	0	34	-1.0	-51.21	299.81	3.86	-47.35
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=C1	REAL250004732523	0	39	-1.0	-49.43	327.51	4.44	-44.99
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004732524	0	42	-1.0	-49.49	353.78	5.40	-44.09
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=C1	REAL250004732525	0	34	-1.0	-54.27	309.66	3.35	-50.92
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1	REAL250004732526	0	37	-1.0	-51.26	316.02	4.36	-46.90
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=C1	REAL250004732527	0	40	-1.0	-51.09	333.07	4.95	-46.14
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=C1	REAL250004732528	0	42	-1.0	-48.32	342.48	4.96	-43.36
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)COCC)C=C1	REAL250004732529	0	37	-1.0	-51.99	323.86	3.42	-48.57
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C=C1	REAL250004732530	0	37	-1.0	-52.12	318.45	4.37	-47.75
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C=C1	REAL250004732531	0	42	-1.0	-49.73	349.85	5.13	-44.60
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCOC)C=C1	REAL250004732532	0	40	-1.0	-51.11	344.46	2.91	-48.20
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OCC)C=C1	REAL250004732533	0	40	-1.0	-52.69	344.09	4.11	-48.58
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1	REAL250004732534	0	37	-1.0	-51.89	321.18	4.53	-47.36
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)CC)C=C1	REAL250004732535	0	42	-1.0	-49.43	343.81	5.64	-43.79
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CSC)C=C1	REAL250004732536	0	34	-1.0	-50.45	312.35	3.50	-46.95
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC)C=C1	REAL250004732537	0	39	-1.0	-50.41	327.96	4.37	-46.04
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1	REAL250004732538	0	39	-1.0	-50.64	329.72	4.27	-46.37
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1	REAL250004732539	0	36	-1.0	-49.86	309.83	3.73	-46.13
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004732540	0	39	-1.0	-49.61	332.29	4.62	-44.99
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004732541	0	36	-1.0	-49.53	310.79	3.83	-45.70
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1	REAL250004732542	0	37	-1.0	-50.14	320.22	4.61	-45.53
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=C1	REAL250004732543	0	37	-1.0	-52.34	322.23	3.16	-49.18
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=C1	REAL250004732544	0	37	-1.0	-52.34	322.23	3.16	-49.18
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)C)C=C1	REAL250004732545	0	40	-1.0	-52.34	344.14	4.15	-48.19
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004732546	0	40	-1.0	-51.97	345.36	4.22	-47.75
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)OC)C=C1	REAL250004732547	0	40	-1.0	-51.30	343.56	3.98	-47.32
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC)C=C1	REAL250004732548	0	42	-1.0	-51.52	343.94	4.75	-46.77
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)OC)C=C1	REAL250004732549	0	40	-1.0	-51.73	342.10	3.69	-48.04
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004732550	0	40	-1.0	-52.90	339.69	5.19	-47.71
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=C1	REAL250004732551	0	33	-1.0	-55.41	304.18	-0.13	-55.54
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)COC)C=C1	REAL250004732552	0	40	-1.0	-47.77	342.67	2.83	-44.94
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004732553	0	38	-1.0	-52.19	336.77	3.99	-48.20
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004732554	0	37	-1.0	-49.19	323.60	4.40	-44.79
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=C1	REAL250004732555	0	40	-1.0	-49.59	342.40	5.40	-44.19
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C=C1	REAL250004732556	0	42	-1.0	-49.78	343.86	4.93	-44.85
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)OC)C=C1	REAL250004732557	0	40	-1.0	-53.62	335.74	3.60	-50.02
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CCC)C=C1	REAL250004732558	0	42	-1.0	-50.47	349.46	5.12	-45.35
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1	REAL250004732559	0	38	-1.0	-50.54	324.83	4.85	-45.69
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=C1	REAL250004732560	0	40	-1.0	-50.50	337.19	5.14	-45.36
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004732561	0	37	-1.0	-52.00	323.96	4.44	-47.56
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC)CC2)C=C1	REAL250004732562	0	40	-1.0	-53.05	342.25	5.04	-48.01
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=C1	REAL250004732563	0	36	-1.0	-52.22	317.04	2.94	-49.28
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=C1	REAL250004732564	0	40	-1.0	-50.08	339.79	5.19	-44.89
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC)C=C1	REAL250004732565	0	40	-1.0	-47.62	344.82	3.11	-44.51
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=C1	REAL250004732566	0	40	-1.0	-52.22	334.67	4.87	-47.35
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004732567	0	40	-1.0	-49.56	345.10	5.18	-44.38
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1	REAL250004732568	0	38	-1.0	-53.98	327.34	4.95	-49.03
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1	REAL250004732569	0	38	-1.0	-53.75	328.46	5.07	-48.68
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004732570	0	37	-1.0	-53.12	319.72	4.44	-48.68
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=C1	REAL250004732571	0	40	-1.0	-51.11	335.77	4.95	-46.16
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1	REAL250004732572	0	37	-1.0	-51.85	319.51	4.52	-47.33
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CSC)C=C1	REAL250004732573	0	35	-1.0	-50.97	324.95	3.98	-46.99
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=C1	REAL250004732574	0	40	-1.0	-51.38	336.45	5.07	-46.31
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=C1	REAL250004732575	0	40	-1.0	-51.44	336.41	5.06	-46.38
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=C1	REAL250004732576	0	38	-1.0	-47.37	326.54	2.19	-45.18
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(C)=O)C=C1	REAL250004732577	0	37	-1.0	-47.55	327.95	0.76	-46.79
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004732578	0	38	-1.0	-51.05	338.07	5.13	-45.92
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=C1	REAL250004732579	0	40	-1.0	-50.02	340.22	5.11	-44.91
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)CC)C=C1	REAL250004732580	0	42	-1.0	-49.44	345.74	5.10	-44.34
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004732581	0	37	-1.0	-51.84	321.19	4.53	-47.31
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004732582	0	37	-1.0	-51.88	321.19	4.52	-47.36
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C=C1	REAL250004732583	0	37	-1.0	-49.79	322.44	4.39	-45.40
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC)C=C1	REAL250004732584	0	33	-1.0	-49.23	289.29	3.07	-46.16
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004732585	0	40	-1.0	-53.49	340.70	5.14	-48.35
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC)C=C1	REAL250004732586	0	40	-1.0	-51.91	342.60	5.29	-46.62
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)CC)C=C1	REAL250004732587	0	40	-1.0	-51.63	340.46	5.14	-46.49
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004732588	0	40	-1.0	-50.35	338.48	4.66	-45.69
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2CC)C=C1	REAL250004732589	0	40	-1.0	-51.92	342.59	5.29	-46.63
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=C1	REAL250004732590	0	37	-1.0	-53.02	331.64	4.35	-48.67
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=C1	REAL250004732591	0	40	-1.0	-50.30	341.60	5.28	-45.02
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1	REAL250004732592	0	38	-1.0	-52.38	332.26	5.32	-47.06
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C=C1	REAL250004732593	0	37	-1.0	-55.93	324.20	4.63	-51.30
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1	REAL250004732594	0	34	-1.0	-49.57	306.47	3.90	-45.67
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(OC)CC2)C=C1	REAL250004732595	0	38	-1.0	-51.34	331.99	2.76	-48.58
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C=C1	REAL250004732596	0	37	-1.0	-54.96	323.69	4.92	-50.04
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004732597	0	40	-1.0	-51.75	345.46	5.22	-46.53
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=C1	REAL250004732598	0	36	-1.0	-44.96	315.81	3.85	-41.11
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CCOC)C=C1	REAL250004732599	0	38	-1.0	-52.81	336.23	2.72	-50.09
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=C1	REAL250004732600	0	38	-1.0	-52.87	334.23	4.20	-48.67
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C=C1	REAL250004732601	0	37	-1.0	-50.30	322.67	4.45	-45.85
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=C1	REAL250004732602	0	37	-1.0	-54.01	327.84	4.66	-49.35
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=C1	REAL250004732603	0	35	-1.0	-45.85	320.85	4.27	-41.58
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=C1	REAL250004732604	0	35	-1.0	-58.50	316.78	4.15	-54.35
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004732605	0	40	-1.0	-49.28	345.21	5.06	-44.22
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)C=C1	REAL250004732606	0	38	-1.0	-53.62	334.19	5.39	-48.23
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C=C1	REAL250004732607	0	37	-1.0	-47.17	322.23	4.44	-42.73
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC)C=C1	REAL250004732608	0	36	-1.0	-48.47	317.26	3.88	-44.59
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C=C1	REAL250004732609	0	37	-1.0	-50.49	326.97	-0.10	-50.59
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=C1	REAL250004732610	0	34	-1.0	-55.40	306.01	3.91	-51.49
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1	REAL250004732611	0	38	-1.0	-52.25	334.85	5.25	-47.00
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004732612	0	37	-1.0	-51.84	321.19	4.53	-47.31
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)C=C1	REAL250004732613	0	37	-1.0	-52.32	322.24	3.16	-49.16
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=C1	REAL250004732614	0	40	-1.0	-51.09	332.04	5.19	-45.90
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004732615	0	36	-1.0	-53.94	329.65	3.95	-49.99
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004732616	0	36	-1.0	-53.12	322.68	5.02	-48.10
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=C1	REAL250004732617	0	35	-1.0	-48.74	313.76	-0.57	-49.31
CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=C(C)C([N+](=O)[O-])=C1	REAL250004732618	0	26	-1.0	-41.54	262.67	1.65	-39.89
COC1=CC=C(S(=O)(=O)[N-]C(C)=O)C([N+](=O)[O-])=C1	REAL250004732619	0	27	-1.0	-54.60	252.62	0.99	-53.61
CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1[N+](=O)[O-]	REAL250004732620	0	30	-1.0	-54.72	272.91	1.80	-52.92
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=CC=CN=C1	REAL250004732621	0	30	-1.0	-49.15	287.26	2.79	-46.36
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=CC=CO1	REAL250004732622	0	28	-1.0	-51.67	274.70	2.46	-49.21
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC1	REAL250004732623	0	28	-1.0	-48.58	265.17	2.95	-45.63
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=CC=CC=C1	REAL250004732624	0	31	-1.0	-52.39	292.29	4.56	-47.83
CC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732625	0	33	-1.0	-46.56	292.88	3.49	-43.07
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CCCCC1	REAL250004732626	0	37	-1.0	-48.63	316.83	4.71	-43.92
CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732627	0	36	-1.0	-46.99	319.15	4.49	-42.50
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=CSC=C1	REAL250004732628	0	28	-1.0	-51.38	283.45	3.43	-47.95
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)C=CO1	REAL250004732629	0	31	-1.0	-50.67	293.03	3.22	-47.45
O=C(CC1C=CCC1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732630	0	35	-1.0	-49.11	310.02	4.67	-44.44
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=COC=C1	REAL250004732631	0	28	-1.0	-52.47	275.02	2.46	-50.01
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CCC1	REAL250004732632	0	31	-1.0	-48.49	281.38	3.45	-45.04
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CCCC1	REAL250004732633	0	34	-1.0	-48.35	299.01	4.04	-44.31
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=CC=CS1	REAL250004732634	0	28	-1.0	-50.56	283.47	3.49	-47.07
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732635	0	36	-1.0	-45.31	307.85	3.96	-41.35
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732636	0	31	-1.0	-49.97	289.23	2.38	-47.59
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732637	0	31	-1.0	-48.96	284.08	3.42	-45.54
CC(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732638	0	36	-1.0	-47.17	315.22	4.22	-42.95
CN1C=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)C=N1	REAL250004732639	0	31	-1.0	-50.89	296.69	2.26	-48.63
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC=CCC1	REAL250004732640	0	35	-1.0	-48.00	308.70	4.59	-43.41
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732641	0	32	-1.0	-53.00	296.36	4.41	-48.59
CSC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732642	0	31	-1.0	-49.31	296.17	3.16	-46.15
COCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732643	0	34	-1.0	-48.78	309.83	2.00	-46.78
CCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732644	0	34	-1.0	-50.58	309.45	3.08	-47.50
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732645	0	32	-1.0	-56.88	297.64	3.01	-53.87
O=C(CC1CCCC1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732646	0	37	-1.0	-47.89	317.85	4.75	-43.14
CC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732647	0	31	-1.0	-49.13	286.55	3.62	-45.51
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732648	0	36	-1.0	-47.16	309.46	4.69	-42.47
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)O1	REAL250004732649	0	31	-1.0	-52.21	296.62	3.29	-48.92
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)OC=C1	REAL250004732650	0	31	-1.0	-51.72	292.60	3.11	-48.61
CSCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732651	0	28	-1.0	-48.20	277.72	2.59	-45.61
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732652	0	33	-1.0	-47.70	293.33	3.46	-44.24
CSCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732653	0	31	-1.0	-45.03	299.39	3.40	-41.63
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732654	0	33	-1.0	-48.00	295.09	3.37	-44.63
CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732655	0	30	-1.0	-47.12	275.20	2.82	-44.30
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732656	0	33	-1.0	-47.13	297.65	3.71	-43.42
CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732657	0	30	-1.0	-46.87	276.15	2.93	-43.94
O=C(CC1CC1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732658	0	31	-1.0	-47.55	285.59	3.70	-43.85
CC(=CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC1	REAL250004732659	0	35	-1.0	-49.14	312.25	4.86	-44.28
O=C(C=C1CCCC1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732660	0	35	-1.0	-50.86	310.08	4.73	-46.13
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732661	0	31	-1.0	-50.12	287.60	2.14	-47.98
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732662	0	37	-1.0	-48.70	327.16	4.97	-43.73
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732663	0	31	-1.0	-50.12	287.60	2.14	-47.98
CC(CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC1	REAL250004732664	0	37	-1.0	-46.76	322.53	4.94	-41.82
CC(C)OCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732665	0	34	-1.0	-50.23	309.50	3.12	-47.11
CCCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732666	0	34	-1.0	-49.85	310.73	3.18	-46.67
CCC(OC)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732667	0	34	-1.0	-48.88	308.62	2.99	-45.89
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732668	0	31	-1.0	-47.33	291.22	2.72	-44.61
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732669	0	36	-1.0	-48.82	309.31	3.85	-44.97
COC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732670	0	34	-1.0	-48.86	307.46	2.70	-46.16
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732671	0	34	-1.0	-50.41	305.66	4.36	-46.05
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)N=CO1	REAL250004732672	0	30	-1.0	-52.21	287.52	-0.24	-52.45
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CCCC1	REAL250004732673	0	37	-1.0	-49.57	317.04	4.56	-45.01
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=COC=N1	REAL250004732674	0	27	-1.0	-52.34	269.54	-1.02	-53.36
COCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732675	0	34	-1.0	-45.49	308.04	1.92	-43.57
C=CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732676	0	32	-1.0	-50.16	302.13	2.96	-47.20
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732677	0	31	-1.0	-46.74	288.97	3.49	-43.25
O=C(CCC1CC1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732678	0	34	-1.0	-47.20	307.77	4.49	-42.71
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732679	0	36	-1.0	-47.03	309.23	3.99	-43.04
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732680	0	34	-1.0	-51.55	301.10	2.57	-48.98
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732681	0	36	-1.0	-47.94	314.82	4.22	-43.72
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC=CC1	REAL250004732682	0	32	-1.0	-47.90	290.19	3.93	-43.97
O=C(CC1CCC1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732683	0	34	-1.0	-47.80	302.57	4.22	-43.58
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732684	0	31	-1.0	-49.38	289.33	3.54	-45.84
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC1	REAL250004732685	0	34	-1.0	-50.14	307.38	4.16	-45.98
O=C(CCC1CCC1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732686	0	37	-1.0	-47.37	324.38	5.01	-42.36
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=COCC1	REAL250004732687	0	30	-1.0	-49.57	282.41	2.02	-47.55
CC(C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC1	REAL250004732688	0	34	-1.0	-48.29	304.50	4.26	-44.03
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CCC1	REAL250004732689	0	37	-1.0	-50.34	318.39	4.46	-45.88
CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732690	0	34	-1.0	-45.24	310.18	2.20	-43.04
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CCC1	REAL250004732691	0	34	-1.0	-49.51	299.91	4.00	-45.51
C=CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732692	0	34	-1.0	-46.99	310.46	4.27	-42.72
CCCC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC1	REAL250004732693	0	37	-1.0	-50.62	329.05	4.90	-45.72
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=CCCC1	REAL250004732694	0	32	-1.0	-51.10	292.70	4.07	-47.03
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)=C1	REAL250004732695	0	32	-1.0	-56.77	301.46	4.09	-52.68
O=C(C=C1CCC1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732696	0	32	-1.0	-50.81	293.83	4.15	-46.66
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732697	0	37	-1.0	-49.37	318.84	4.69	-44.68
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732698	0	31	-1.0	-50.52	285.09	3.54	-46.98
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC12CCC2	REAL250004732699	0	35	-1.0	-49.71	312.48	4.86	-44.85
CCC(=CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1)CC	REAL250004732700	0	37	-1.0	-48.35	324.42	4.89	-43.46
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC1	REAL250004732701	0	37	-1.0	-50.65	320.50	4.52	-46.13
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)C1	REAL250004732702	0	34	-1.0	-48.75	302.38	4.10	-44.65
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC1	REAL250004732703	0	31	-1.0	-49.22	284.87	3.63	-45.59
CSC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732704	0	29	-1.0	-48.19	290.31	3.07	-45.12
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732705	0	34	-1.0	-48.40	301.78	4.10	-44.30
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732706	0	31	-1.0	-49.39	295.41	3.28	-46.11
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CCC1	REAL250004732707	0	35	-1.0	-50.38	308.96	4.69	-45.69
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732708	0	34	-1.0	-48.40	301.77	4.10	-44.30
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)COC1	REAL250004732709	0	32	-1.0	-50.40	291.64	1.27	-49.13
CC1CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732710	0	37	-1.0	-48.74	313.74	4.51	-44.23
C#CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732711	0	35	-1.0	-46.99	324.93	5.01	-41.98
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)OC=N1	REAL250004732712	0	30	-1.0	-48.70	287.38	-0.26	-48.96
C#CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732713	0	33	-1.0	-46.06	315.97	2.74	-43.32
CC1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)C1	REAL250004732714	0	37	-1.0	-48.69	319.34	4.67	-44.02
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=CN=CN=C1	REAL250004732715	0	29	-1.0	-44.56	282.19	2.58	-41.98
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=CCOCC1	REAL250004732716	0	33	-1.0	-49.97	299.35	2.35	-47.62
CC#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732717	0	35	-1.0	-49.52	325.26	5.18	-44.34
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1C=CCCC1	REAL250004732718	0	35	-1.0	-48.58	308.29	4.61	-43.97
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732719	0	31	-1.0	-45.20	293.34	-0.16	-45.36
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732720	0	32	-1.0	-48.65	303.43	4.23	-44.42
CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC1	REAL250004732721	0	34	-1.0	-47.02	305.58	4.16	-42.86
CCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732722	0	36	-1.0	-46.74	311.11	4.16	-42.58
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732723	0	31	-1.0	-49.11	286.55	3.62	-45.49
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)=CO1	REAL250004732724	0	31	-1.0	-52.60	296.93	3.29	-49.31
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732725	0	31	-1.0	-54.88	293.72	1.60	-53.28
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732726	0	33	-1.0	-45.26	297.13	3.52	-41.74
O=C(CC1=COC=C1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732727	0	31	-1.0	-48.59	295.40	3.10	-45.49
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732728	0	31	-1.0	-49.13	286.55	3.62	-45.51
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=CC=NC=N1	REAL250004732729	0	29	-1.0	-48.79	283.12	2.47	-46.32
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1(F)CCC1	REAL250004732730	0	31	-1.0	-46.84	287.80	3.49	-43.35
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732731	0	30	-1.0	-43.89	286.24	1.32	-42.57
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732732	0	34	-1.0	-39.31	307.13	3.57	-35.74
O=C(CCC(F)F)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732733	0	30	-1.0	-46.18	288.81	3.20	-42.98
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732734	0	34	-1.0	-50.70	306.06	4.23	-46.47
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)C1	REAL250004732735	0	37	-1.0	-48.47	316.46	4.43	-44.04
O=C(COC(F)F)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732736	0	28	-1.0	-47.92	278.97	1.77	-46.15
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)=N1	REAL250004732737	0	30	-1.0	-50.11	291.03	0.60	-49.51
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732738	0	34	-1.0	-49.37	307.95	4.38	-44.99
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC1(F)F	REAL250004732739	0	28	-1.0	-46.71	278.17	3.10	-43.61
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732740	0	33	-1.0	-52.60	315.24	3.63	-48.97
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732741	0	34	-1.0	-48.79	305.67	4.19	-44.60
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732742	0	34	-1.0	-47.77	303.85	3.76	-44.01
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@H]1C[C@@H]1C1CC1	REAL250004732743	0	35	-1.0	-49.81	318.73	5.19	-44.62
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732744	0	37	-1.0	-48.47	324.24	4.46	-44.01
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732745	0	34	-1.0	-49.38	307.95	4.38	-45.00
N#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732746	0	31	-1.0	-50.87	297.01	3.44	-47.43
N#CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC1	REAL250004732747	0	32	-1.0	-55.16	302.64	3.74	-51.42
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)=N1	REAL250004732748	0	31	-1.0	-58.20	296.14	2.22	-55.98
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732749	0	37	-1.0	-49.16	329.45	5.16	-44.00
O=C(CCCC1CC1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732750	0	37	-1.0	-47.18	329.26	5.27	-41.91
CC1CC1CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732751	0	34	-1.0	-47.78	306.97	4.37	-43.41
CN1C=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)N=N1	REAL250004732752	0	30	-1.0	-52.43	291.64	0.75	-51.68
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732753	0	31	-1.0	-51.28	291.42	4.08	-47.20
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732754	0	35	-1.0	-47.21	318.55	4.45	-42.76
CC(C)(C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC1	REAL250004732755	0	37	-1.0	-49.29	318.61	4.61	-44.68
CC(C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CCC1	REAL250004732756	0	37	-1.0	-48.00	321.50	4.79	-43.21
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC12CC2	REAL250004732757	0	32	-1.0	-49.54	297.62	4.42	-45.12
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC1F	REAL250004732758	0	31	-1.0	-53.28	289.56	3.72	-49.56
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732759	0	37	-1.0	-47.18	321.60	4.28	-42.90
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1(F)CC1	REAL250004732760	0	28	-1.0	-46.58	271.83	3.00	-43.58
COC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC1	REAL250004732761	0	32	-1.0	-47.25	295.26	2.18	-45.07
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CCC(=O)C1	REAL250004732762	0	33	-1.0	-45.42	301.67	3.14	-42.28
N#CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732763	0	34	-1.0	-47.67	318.51	4.23	-43.44
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1(CF)CC1	REAL250004732764	0	31	-1.0	-51.55	289.05	4.03	-47.52
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@]12C[C@H]1COC2	REAL250004732765	0	33	-1.0	-50.49	301.43	2.15	-48.34
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC2CC2C1	REAL250004732766	0	35	-1.0	-48.10	307.08	4.71	-43.39
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732767	0	37	-1.0	-48.11	317.14	4.49	-43.62
CCCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732768	0	34	-1.0	-49.20	310.83	4.31	-44.89
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732769	0	31	-1.0	-52.10	293.88	3.11	-48.99
CC(CF)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732770	0	30	-1.0	-42.67	281.18	2.94	-39.73
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004732771	0	33	-1.0	-48.44	300.70	2.30	-46.14
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004732772	0	35	-1.0	-48.68	308.92	4.78	-43.90
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC2(CC2)C1	REAL250004732773	0	35	-1.0	-48.52	313.74	4.83	-43.69
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732774	0	30	-1.0	-46.14	288.77	2.48	-43.66
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=CC=CN=N1	REAL250004732775	0	29	-1.0	-52.67	283.16	1.56	-51.11
COCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732776	0	32	-1.0	-50.47	301.60	1.82	-48.65
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732777	0	30	-1.0	-53.38	288.01	2.36	-51.02
CN1N=NC(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)=N1	REAL250004732778	0	29	-1.0	-51.61	285.96	0.14	-51.47
CC1=COC(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)=C1	REAL250004732779	0	31	-1.0	-51.90	296.60	3.16	-48.74
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)NC=N1	REAL250004732780	0	31	-1.0	-49.64	291.41	2.48	-47.16
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732781	0	37	-1.0	-44.96	316.51	4.35	-40.61
O=C(COC1CC1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732782	0	32	-1.0	-50.92	299.59	3.16	-47.76
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1(C2CC2)CC1	REAL250004732783	0	35	-1.0	-49.18	309.34	5.10	-44.08
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=NC=CC=N1	REAL250004732784	0	29	-1.0	-58.19	283.75	1.87	-56.32
O=C(CC1=CON=C1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732785	0	30	-1.0	-46.62	289.64	2.55	-44.07
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@]12C[C@H]1CCC2	REAL250004732786	0	35	-1.0	-51.25	310.45	4.75	-46.50
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)C=CCC1	REAL250004732787	0	35	-1.0	-49.08	310.05	4.47	-44.61
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732788	0	37	-1.0	-45.89	326.20	4.72	-41.17
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC=CC1	REAL250004732789	0	35	-1.0	-48.40	309.80	4.45	-43.95
CC1(CCC(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC1	REAL250004732790	0	37	-1.0	-47.44	324.11	4.85	-42.59
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CCC1F	REAL250004732791	0	31	-1.0	-47.80	288.02	3.54	-44.26
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@@H]1C[C@H]1CF	REAL250004732792	0	31	-1.0	-51.24	293.20	3.76	-47.48
CC(C)(CF)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732793	0	33	-1.0	-43.03	300.08	3.45	-39.58
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC=CCO1	REAL250004732794	0	33	-1.0	-51.27	300.72	3.31	-47.96
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732795	0	37	-1.0	-47.17	331.81	4.92	-42.25
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732796	0	29	-1.0	-43.45	286.17	3.37	-40.08
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732797	0	29	-1.0	-55.87	282.14	3.21	-52.66
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732798	0	34	-1.0	-46.80	310.31	4.14	-42.66
CC(=CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1)C(C)C	REAL250004732799	0	37	-1.0	-48.91	322.21	4.66	-44.25
CC(C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1)=C1CC1	REAL250004732800	0	32	-1.0	-51.03	299.55	4.50	-46.53
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC(F)C1	REAL250004732801	0	31	-1.0	-45.49	287.99	3.55	-41.94
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732802	0	30	-1.0	-46.22	282.62	2.97	-43.25
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)C1	REAL250004732803	0	37	-1.0	-49.97	315.38	4.42	-45.55
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CCO1	REAL250004732804	0	33	-1.0	-49.01	299.31	2.79	-46.22
NC(=O)CCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732805	0	31	-1.0	-47.81	292.34	-1.01	-48.82
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC1F	REAL250004732806	0	28	-1.0	-52.66	271.38	3.00	-49.66
O=C(CN1N=CN=N1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732807	0	29	-1.0	-49.00	284.98	1.33	-47.67
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732808	0	37	-1.0	-47.15	328.33	4.93	-42.22
O=C(C=CC1CC1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732809	0	32	-1.0	-49.74	300.22	4.35	-45.39
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732810	0	35	-1.0	-50.89	316.00	5.07	-45.82
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732811	0	31	-1.0	-49.11	286.55	3.62	-45.49
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732812	0	37	-1.0	-49.60	327.02	4.94	-44.66
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C12CC(C1)CO2	REAL250004732813	0	33	-1.0	-50.96	298.78	2.11	-48.85
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@@H]1CC=CCC1	REAL250004732814	0	35	-1.0	-47.98	308.66	4.60	-43.38
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732815	0	33	-1.0	-47.85	305.30	3.31	-44.54
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732816	0	34	-1.0	-41.04	312.12	3.56	-37.48
CCSCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732817	0	31	-1.0	-48.58	299.18	3.48	-45.10
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732818	0	35	-1.0	-48.64	308.25	4.84	-43.80
CCC=CC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732819	0	35	-1.0	-49.66	324.51	4.97	-44.69
O=C(CC1CC=CC1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732820	0	35	-1.0	-47.96	310.69	4.67	-43.29
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=CCCOC1	REAL250004732821	0	33	-1.0	-49.57	299.34	2.35	-47.22
C=CC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CCC1	REAL250004732822	0	35	-1.0	-50.11	309.72	4.74	-45.37
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3=CC=C(F)C=C3)C[C@H]12	REAL250004732823	0	35	-1.0	-50.65	313.28	4.76	-45.89
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732824	0	31	-1.0	-50.16	287.59	2.14	-48.02
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004732825	0	35	-1.0	-49.62	304.07	4.56	-45.06
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@@H]1CC1(F)F	REAL250004732826	0	28	-1.0	-46.68	278.16	3.10	-43.58
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@H]1CC1(F)F	REAL250004732827	0	28	-1.0	-46.70	278.17	3.10	-43.60
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3=CC=C(F)C=C3)C[C@@H]12	REAL250004732828	0	35	-1.0	-51.22	314.60	4.80	-46.42
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C12CC(C1)OC2	REAL250004732829	0	33	-1.0	-46.99	298.86	1.96	-45.03
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)[C@H]1C	REAL250004732830	0	34	-1.0	-50.07	306.05	4.26	-45.81
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732831	0	30	-1.0	-52.72	289.63	4.02	-48.70
C#CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732832	0	30	-1.0	-51.97	295.01	2.91	-49.06
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732833	0	30	-1.0	-50.27	288.03	4.07	-46.20
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@H]1CC(=O)N1	REAL250004732834	0	29	-1.0	-46.90	279.61	-1.12	-48.02
O=C(C=CC1CCC1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004732835	0	35	-1.0	-49.70	316.65	4.88	-44.82
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)O1	REAL250004732836	0	30	-1.0	-49.19	291.41	-0.09	-49.28
CCCN1C(=O)NC2=CC(S(=O)(=O)[N-]C(C)=O)=CC=C21	REAL250004732837	0	34	-1.0	-47.08	305.89	0.61	-46.47
CCCCCCOCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004732838	0	33	-1.0	-42.71	300.64	1.93	-40.78
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004732839	0	22	-1.0	-42.22	246.65	-3.23	-45.45
CCC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732840	0	33	-1.0	-40.27	304.37	3.80	-36.47
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(Cl)O1	REAL250004732841	0	18	-1.0	-39.55	217.18	-0.53	-40.08
CS(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732842	0	26	-1.0	-52.07	269.90	-0.43	-52.50
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004732843	0	25	-1.0	-46.72	253.71	-0.10	-46.82
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)C(F)F	REAL250004732844	0	24	-1.0	-39.51	251.47	1.28	-38.23
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(F)C(F)=C1	REAL250004732845	0	21	-1.0	-37.21	230.40	1.09	-36.12
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1F	REAL250004732846	0	25	-1.0	-43.27	253.33	0.35	-42.92
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732847	0	24	-1.0	-44.52	248.98	1.23	-43.29
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004732848	0	25	-1.0	-44.23	254.56	1.06	-43.17
NC(=O)NC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732849	0	27	-1.0	-51.92	266.91	-2.96	-54.88
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732850	0	22	-1.0	-43.60	238.55	1.36	-42.24
O=C(CC1CCCCC1)[N-]S(=O)(=O)C(F)F	REAL250004732851	0	30	-1.0	-40.80	259.93	1.79	-39.01
O=C(CC1=CC=CC=C1Cl)[N-]S(=O)(=O)C(F)F	REAL250004732852	0	24	-1.0	-41.77	253.99	1.98	-39.79
CCC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732853	0	31	-1.0	-44.16	291.90	2.78	-41.38
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732854	0	28	-1.0	-44.08	270.41	2.02	-42.06
O=C([N-]S(=O)(=O)C(F)F)C1=CC(F)=CC(F)=C1	REAL250004732855	0	21	-1.0	-37.53	230.53	1.10	-36.43
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004732856	0	28	-1.0	-45.24	268.40	0.90	-44.34
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1[N+](=O)[O-]	REAL250004732857	0	26	-1.0	-45.11	261.86	2.15	-42.96
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732858	0	31	-1.0	-40.74	290.99	1.65	-39.09
CN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C2=CC=CC=C21	REAL250004732859	0	28	-1.0	-53.01	271.84	2.56	-50.45
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C(C)S1	REAL250004732860	0	24	-1.0	-43.48	248.87	1.37	-42.11
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732861	0	31	-1.0	-43.00	292.89	3.50	-39.50
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)C=C1F	REAL250004732862	0	28	-1.0	-42.46	275.82	0.92	-41.54
CC1=CC=CC(OC(C)C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732863	0	31	-1.0	-45.03	288.04	2.62	-42.41
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1F	REAL250004732864	0	24	-1.0	-41.73	244.40	1.67	-40.06
COC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=C1C	REAL250004732865	0	28	-1.0	-44.43	267.23	1.00	-43.43
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732866	0	33	-1.0	-44.06	303.59	3.97	-40.09
O=C(CCN1CCSC1=O)[N-]S(=O)(=O)C(F)F	REAL250004732867	0	26	-1.0	-45.99	264.99	-0.71	-46.70
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004732868	0	24	-1.0	-40.06	244.81	-2.31	-42.37
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732869	0	27	-1.0	-42.35	264.67	1.27	-41.08
O=C([N-]S(=O)(=O)C(F)F)C1CC2CCC1C2	REAL250004732870	0	28	-1.0	-42.59	245.90	1.40	-41.19
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC=C1Cl	REAL250004732871	0	21	-1.0	-44.71	230.24	1.44	-43.27
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(F)C=C1	REAL250004732872	0	21	-1.0	-39.63	224.11	1.03	-38.60
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(Cl)C=C1	REAL250004732873	0	21	-1.0	-40.01	234.43	1.48	-38.53
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C(F)F	REAL250004732874	0	21	-1.0	-40.33	230.31	0.66	-39.67
O=C(CCC(=O)C1=CC=CS1)[N-]S(=O)(=O)C(F)F	REAL250004732875	0	26	-1.0	-41.28	272.59	1.27	-40.01
O=C([N-]S(=O)(=O)C(F)F)C1=NC2=CC=CC=C2C=C1	REAL250004732876	0	26	-1.0	-49.08	259.82	1.22	-47.86
CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732877	0	33	-1.0	-44.12	293.82	3.28	-40.84
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC=C1	REAL250004732878	0	21	-1.0	-42.85	225.80	0.53	-42.32
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004732879	0	21	-1.0	-43.87	230.69	0.68	-43.19
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC(Cl)=C1	REAL250004732880	0	21	-1.0	-42.67	234.44	1.47	-41.20
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C(F)F	REAL250004732881	0	22	-1.0	-44.12	232.65	0.24	-43.88
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732882	0	25	-1.0	-43.32	247.11	0.28	-43.04
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC=C1F	REAL250004732883	0	21	-1.0	-48.69	222.26	1.02	-47.67
CC(=O)NC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732884	0	28	-1.0	-51.65	273.99	-0.14	-51.79
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)C(F)F	REAL250004732885	0	27	-1.0	-40.42	261.48	2.35	-38.07
O=C(CC1=CNC2=CC=CC=C12)[N-]S(=O)(=O)C(F)F	REAL250004732886	0	28	-1.0	-46.26	271.99	1.60	-44.66
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732887	0	30	-1.0	-44.14	277.86	2.88	-41.26
O=C(CCC1=CC=C(F)C=C1)[N-]S(=O)(=O)C(F)F	REAL250004732888	0	27	-1.0	-38.65	267.90	2.42	-36.23
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(F)=C1	REAL250004732889	0	25	-1.0	-46.87	251.66	0.33	-46.54
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CC=CC=C2S1	REAL250004732890	0	24	-1.0	-45.12	255.89	2.31	-42.81
CC1=CC2=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CN2C=C1	REAL250004732891	0	27	-1.0	-52.41	267.70	1.94	-50.47
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732892	0	28	-1.0	-46.51	272.77	0.69	-45.82
O=C([N-]S(=O)(=O)C(F)F)C1CC2=CC=CC=C2S1	REAL250004732893	0	26	-1.0	-43.05	263.04	2.39	-40.66
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=C(N1)SC=C2	REAL250004732894	0	22	-1.0	-42.13	241.30	-0.22	-42.35
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004732895	0	22	-1.0	-42.72	238.85	1.34	-41.38
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)C(F)F)C1(C)C	REAL250004732896	0	34	-1.0	-43.84	297.12	3.06	-40.78
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732897	0	31	-1.0	-42.18	290.99	1.65	-40.53
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732898	0	30	-1.0	-40.72	282.89	3.02	-37.70
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732899	0	25	-1.0	-46.77	247.19	0.26	-46.51
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732900	0	28	-1.0	-41.78	269.59	0.85	-40.93
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2OCOC2=C1	REAL250004732901	0	24	-1.0	-43.32	243.73	-0.36	-43.68
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732902	0	22	-1.0	-39.79	238.51	1.37	-38.42
COC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC(OC)=C1	REAL250004732903	0	29	-1.0	-46.61	276.64	-0.42	-47.03
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732904	0	27	-1.0	-44.03	255.15	2.25	-41.78
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC(C)=C1	REAL250004732905	0	27	-1.0	-45.58	260.51	2.29	-43.29
O=C(CCC1CCCC1)[N-]S(=O)(=O)C(F)F	REAL250004732906	0	30	-1.0	-40.11	266.68	1.97	-38.14
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732907	0	28	-1.0	-43.52	268.97	1.21	-42.31
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC(F)=C1	REAL250004732908	0	21	-1.0	-43.09	224.12	1.03	-42.06
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(F)C=C1F	REAL250004732909	0	21	-1.0	-42.70	228.65	1.09	-41.61
COC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004732910	0	31	-1.0	-44.36	289.81	1.71	-42.65
CC1=CC=CC(C)=C1OCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004732911	0	31	-1.0	-44.96	290.76	2.81	-42.15
O=C(CCNC(=O)C1=CC=CO1)[N-]S(=O)(=O)C(F)F	REAL250004732912	0	28	-1.0	-46.99	280.79	-1.99	-48.98
O=C([N-]S(=O)(=O)C(F)F)C1=CSC2=CC=CC=C12	REAL250004732913	0	24	-1.0	-46.86	251.92	2.20	-44.66
N#CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004732914	0	26	-1.0	-49.94	268.84	2.28	-47.66
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(F)F)C(C)=C1	REAL250004732915	0	33	-1.0	-40.59	298.23	3.50	-37.09
CC1=NN(C)C(C)=C1CCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004732916	0	33	-1.0	-43.16	302.34	1.08	-42.08
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004732917	0	30	-1.0	-45.70	281.97	0.34	-45.36
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=NN1C	REAL250004732918	0	24	-1.0	-44.40	237.65	-0.89	-45.29
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004732919	0	30	-1.0	-40.95	285.03	0.61	-40.34
O=C(CCC1=CC=CC=C1Cl)[N-]S(=O)(=O)C(F)F	REAL250004732920	0	27	-1.0	-41.72	274.16	2.72	-39.00
CC(NC(=O)C(C)(C)C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004732921	0	33	-1.0	-38.92	298.03	-0.86	-39.78
CC(C)(C)C(=O)NCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004732922	0	33	-1.0	-46.90	299.61	-1.07	-47.97
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004732923	0	24	-1.0	-40.10	265.91	0.70	-39.40
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732924	0	27	-1.0	-39.25	263.72	-0.63	-39.88
CSC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732925	0	28	-1.0	-44.18	273.90	2.60	-41.58
O=C([N-]S(=O)(=O)C(F)F)C1=C2N=CC=CN2N=C1	REAL250004732926	0	23	-1.0	-57.03	241.41	-0.19	-57.22
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1OC	REAL250004732927	0	29	-1.0	-44.58	276.32	0.19	-44.39
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732928	0	27	-1.0	-44.27	260.59	2.41	-41.86
O=C(C=CC1=CC=CC(Cl)=C1)[N-]S(=O)(=O)C(F)F	REAL250004732929	0	25	-1.0	-42.03	266.75	2.58	-39.45
COC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732930	0	29	-1.0	-44.59	279.49	1.36	-43.23
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C)=C1	REAL250004732931	0	27	-1.0	-43.73	255.13	2.26	-41.47
O=C(CC1=CC=CC=C1F)[N-]S(=O)(=O)C(F)F	REAL250004732932	0	24	-1.0	-43.91	245.51	1.58	-42.33
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004732933	0	28	-1.0	-43.97	269.08	2.05	-41.92
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1C	REAL250004732934	0	27	-1.0	-45.77	256.08	2.17	-43.60
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CC=C1[N+](=O)[O-]	REAL250004732935	0	26	-1.0	-41.64	255.95	2.09	-39.55
O=C(CSC1=CC=NC=C1)[N-]S(=O)(=O)C(F)F	REAL250004732936	0	24	-1.0	-40.10	253.73	0.24	-39.86
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004732937	0	28	-1.0	-44.59	266.86	1.90	-42.69
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732938	0	28	-1.0	-43.26	269.59	0.85	-42.41
O=C(CCC1CCCCC1)[N-]S(=O)(=O)C(F)F	REAL250004732939	0	33	-1.0	-40.17	282.26	2.53	-37.64
O=C(CSC1=CC=C(F)C=C1)[N-]S(=O)(=O)C(F)F	REAL250004732940	0	25	-1.0	-39.08	265.01	2.09	-36.99
O=C([N-]S(=O)(=O)C(F)F)C1=CSC2=C1CCCC2	REAL250004732941	0	28	-1.0	-45.40	268.49	2.42	-42.98
O=C(CCCC1=CC=CS1)[N-]S(=O)(=O)C(F)F	REAL250004732942	0	27	-1.0	-41.48	273.21	2.23	-39.25
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004732943	0	27	-1.0	-44.16	270.52	2.02	-42.14
CC1=CC=C(SCC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732944	0	28	-1.0	-41.71	280.01	2.70	-39.01
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CC=CC=C2OC1	REAL250004732945	0	27	-1.0	-44.05	263.48	1.46	-42.59
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732946	0	27	-1.0	-44.38	269.53	1.96	-42.42
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004732947	0	23	-1.0	-42.21	242.81	-0.68	-42.89
O=C(COC1=CC=CC(Cl)=C1)[N-]S(=O)(=O)C(F)F	REAL250004732948	0	25	-1.0	-43.08	265.74	1.86	-41.22
O=C(CCN1C(=O)CCC1=O)[N-]S(=O)(=O)C(F)F	REAL250004732949	0	27	-1.0	-50.12	266.82	-1.00	-51.12
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004732950	0	23	-1.0	-41.53	252.72	0.48	-41.05
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(Cl)C=C1F	REAL250004732951	0	21	-1.0	-43.08	238.98	1.54	-41.54
NC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004732952	0	30	-1.0	-47.76	269.94	-2.66	-50.42
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C(C)O1	REAL250004732953	0	24	-1.0	-43.61	240.35	0.45	-43.16
COC1=CC=C(OCC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732954	0	29	-1.0	-43.74	278.50	0.63	-43.11
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004732955	0	28	-1.0	-43.56	267.55	2.59	-40.97
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732956	0	28	-1.0	-44.41	270.41	2.02	-42.39
COC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004732957	0	29	-1.0	-49.02	278.25	1.10	-47.92
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C(F)F)C=C1C	REAL250004732958	0	31	-1.0	-44.50	287.40	2.55	-41.95
CC1=CC=C(OCCC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732959	0	31	-1.0	-39.88	291.36	1.85	-38.03
CCC1=CC=C(OCC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732960	0	31	-1.0	-43.47	291.89	2.78	-40.69
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732961	0	28	-1.0	-45.10	283.82	2.85	-42.25
O=C(COC1=CC=C(F)C=C1)[N-]S(=O)(=O)C(F)F	REAL250004732962	0	25	-1.0	-41.22	255.41	1.40	-39.82
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(Cl)S1	REAL250004732963	0	18	-1.0	-38.88	225.91	0.52	-38.36
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732964	0	28	-1.0	-43.51	271.42	2.73	-40.78
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C(C)N1C(C)C	REAL250004732965	0	34	-1.0	-49.91	294.08	2.59	-47.32
CC(=O)N1CCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004732966	0	31	-1.0	-46.62	277.57	-0.06	-46.68
CC1=CC=CC2=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CN21	REAL250004732967	0	27	-1.0	-52.86	267.02	1.79	-51.07
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004732968	0	27	-1.0	-41.74	256.84	2.03	-39.71
NC(=O)NC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732969	0	27	-1.0	-59.16	267.01	-2.97	-62.13
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2CCCC2=C1	REAL250004732970	0	28	-1.0	-45.82	263.26	2.87	-42.95
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004732971	0	29	-1.0	-39.10	278.61	1.11	-37.99
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732972	0	28	-1.0	-44.99	272.76	0.70	-44.29
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732973	0	25	-1.0	-46.07	252.19	-2.25	-48.32
O=C(CC1=CC=C2CCCC2=C1)[N-]S(=O)(=O)C(F)F	REAL250004732974	0	31	-1.0	-42.99	285.60	3.46	-39.53
O=C(CCC1=CC=CC=C1F)[N-]S(=O)(=O)C(F)F	REAL250004732975	0	27	-1.0	-42.80	267.05	2.39	-40.41
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C(F)F)C(C)=C1	REAL250004732976	0	31	-1.0	-43.91	290.48	2.72	-41.19
CCCC1=C(C)SC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732977	0	30	-1.0	-44.49	291.03	2.73	-41.76
O=C([N-]S(=O)(=O)C(F)F)C1CCCC2=CC=CC=C21	REAL250004732978	0	31	-1.0	-42.77	274.09	3.76	-39.01
CC(=O)NC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004732979	0	24	-1.0	-48.55	260.07	-2.15	-50.70
CC(=O)[N-]C1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004732979	1	23	-2.0	-95.19	256.77	-3.26	-98.45
CC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732980	0	31	-1.0	-43.30	286.86	1.84	-41.46
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CC=CC=C2O1	REAL250004732981	0	24	-1.0	-45.28	247.19	1.25	-44.03
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2CCCCC2=C1	REAL250004732982	0	31	-1.0	-45.73	280.41	3.45	-42.28
CC(CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004732983	0	30	-1.0	-40.27	274.92	2.76	-37.51
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=C(CCCC2)S1	REAL250004732984	0	28	-1.0	-44.56	272.50	2.51	-42.05
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=C(CCC2)S1	REAL250004732985	0	25	-1.0	-44.67	254.78	1.91	-42.76
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732986	0	27	-1.0	-41.41	272.46	1.64	-39.77
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732987	0	31	-1.0	-41.60	291.44	1.77	-39.83
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732988	0	28	-1.0	-43.51	271.41	2.74	-40.77
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004732989	0	24	-1.0	-44.49	243.52	0.47	-44.02
NC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004732990	0	25	-1.0	-54.83	252.21	-2.25	-57.08
CN1CCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1=O	REAL250004732991	0	28	-1.0	-41.54	258.78	-0.90	-42.44
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004732992	0	29	-1.0	-43.15	281.87	1.80	-41.35
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004732993	0	29	-1.0	-50.90	279.79	2.86	-48.04
CN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CC1=O	REAL250004732994	0	24	-1.0	-39.94	242.52	-0.26	-40.20
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004732995	0	28	-1.0	-43.20	265.58	0.82	-42.38
CCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=NN1C	REAL250004732996	0	27	-1.0	-44.82	259.99	-0.16	-44.98
CCCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=NN1C	REAL250004732997	0	30	-1.0	-45.26	281.49	0.62	-44.64
CCN1N=C(C(C)C)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004732998	0	33	-1.0	-41.39	300.67	1.83	-39.56
O=C(CCC1CCCO1)[N-]S(=O)(=O)C(F)F	REAL250004732999	0	28	-1.0	-41.90	257.99	-0.34	-42.24
O=C(CN1C=C([N+](=O)[O-])C=N1)[N-]S(=O)(=O)C(F)F	REAL250004733000	0	23	-1.0	-43.43	250.47	-0.29	-43.72
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733001	0	23	-1.0	-38.52	234.19	0.25	-38.27
O=C(COC1CCCCC1)[N-]S(=O)(=O)C(F)F	REAL250004733002	0	31	-1.0	-43.26	276.54	1.45	-41.81
O=C(CCOCC(F)(F)F)[N-]S(=O)(=O)C(F)F	REAL250004733003	0	24	-1.0	-37.37	255.17	-0.93	-38.30
O=C(CCOCC1CCCO1)[N-]S(=O)(=O)C(F)F	REAL250004733004	0	32	-1.0	-41.34	292.68	-0.94	-42.28
CN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C(=O)NC1=O	REAL250004733005	0	24	-1.0	-45.54	245.92	-2.66	-48.20
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC(C(C)C)=N1	REAL250004733006	0	29	-1.0	-41.78	283.98	0.63	-41.15
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004733007	0	29	-1.0	-41.47	285.79	0.85	-40.62
O=C([N-]S(=O)(=O)C(F)F)C1=NOC2=C1CCCC2	REAL250004733008	0	27	-1.0	-47.23	256.36	0.82	-46.41
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733009	0	25	-1.0	-41.28	252.66	-0.29	-41.57
CC(C)(C)C1=NNC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733010	0	30	-1.0	-39.69	281.08	-0.27	-39.96
O=C(CC1=NN2C=CC=NC2=N1)[N-]S(=O)(=O)C(F)F	REAL250004733011	0	25	-1.0	-58.09	257.30	1.46	-56.63
CC1=CC(C)=NN1C(C)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733012	0	33	-1.0	-39.74	300.67	1.20	-38.54
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CC=CC=C2C=C1	REAL250004733013	0	27	-1.0	-45.92	263.80	3.23	-42.69
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1OC	REAL250004733014	0	29	-1.0	-48.84	276.09	1.12	-47.72
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(OC)=C1	REAL250004733015	0	29	-1.0	-48.58	274.41	0.68	-47.90
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733016	0	28	-1.0	-50.63	266.89	2.28	-48.35
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1C	REAL250004733017	0	27	-1.0	-44.25	250.58	2.13	-42.12
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C(F)F	REAL250004733018	0	21	-1.0	-39.82	230.07	0.49	-39.33
CCCCC(CC)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733019	0	32	-1.0	-40.28	277.61	2.67	-37.61
COC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733020	0	29	-1.0	-47.92	278.37	1.43	-46.49
N#CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733021	0	25	-1.0	-49.68	259.95	2.13	-47.55
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=NN1C(C)(C)C	REAL250004733022	0	33	-1.0	-52.13	293.25	0.87	-51.26
O=C([N-]S(=O)(=O)C(F)F)C1(C2=CC=CC=C2)CCC1	REAL250004733023	0	31	-1.0	-43.10	277.45	3.62	-39.48
O=C([N-]S(=O)(=O)C(F)F)C1COC2=CC=CC=C2C1	REAL250004733024	0	29	-1.0	-39.73	270.98	1.39	-38.34
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=CC=CC=C21	REAL250004733025	0	27	-1.0	-48.45	259.16	3.18	-45.27
CC(C)(C)C1CCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733026	0	39	-1.0	-41.87	304.50	2.91	-38.96
CCC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733027	0	30	-1.0	-42.06	276.57	2.74	-39.32
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=NN1C(C)(C)C	REAL250004733028	0	33	-1.0	-44.92	290.49	0.88	-44.04
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733029	0	28	-1.0	-43.78	273.56	-2.78	-46.56
O=C(CCSC1=CC=CC=C1)[N-]S(=O)(=O)C(F)F	REAL250004733030	0	28	-1.0	-40.13	280.28	2.81	-37.32
CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733031	0	31	-1.0	-42.87	290.47	2.01	-40.86
COCCSCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733032	0	25	-1.0	-40.52	258.27	-1.04	-41.56
N#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733033	0	26	-1.0	-44.77	269.84	1.73	-43.04
O=C(CCCC1CCCCC1)[N-]S(=O)(=O)C(F)F	REAL250004733034	0	36	-1.0	-40.23	303.76	3.30	-36.93
CCC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733035	0	31	-1.0	-45.08	281.76	2.54	-42.54
COC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733036	0	25	-1.0	-46.63	261.75	1.87	-44.76
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733037	0	28	-1.0	-38.78	267.04	0.81	-37.97
O=C(CCCOC1=CC=CC=C1)[N-]S(=O)(=O)C(F)F	REAL250004733038	0	31	-1.0	-42.88	291.45	1.94	-40.94
O=C([N-]S(=O)(=O)C(F)F)C1CC2CCCC(C1)C2=O	REAL250004733039	0	33	-1.0	-42.28	279.28	1.59	-40.69
CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733040	0	33	-1.0	-42.37	298.07	3.52	-38.85
CC(=O)NCCCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733041	0	33	-1.0	-45.33	305.38	-0.76	-46.09
O=C([N-]S(=O)(=O)C(F)F)C1(C2=CC=CC=C2)CC1	REAL250004733042	0	28	-1.0	-42.95	261.21	3.38	-39.57
CN1C(=O)C=CN(CC(=O)[N-]S(=O)(=O)C(F)F)C1=O	REAL250004733043	0	27	-1.0	-46.42	267.81	-0.42	-46.84
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C(F)F)=C(C)O1	REAL250004733044	0	27	-1.0	-45.87	265.44	1.11	-44.76
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)N1C	REAL250004733045	0	25	-1.0	-45.87	241.08	1.29	-44.58
CN1C=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733046	0	24	-1.0	-43.33	251.96	1.54	-41.79
CN1C(C(=O)[N-]S(=O)(=O)C(F)F)=CC=C1[N+](=O)[O-]	REAL250004733047	0	24	-1.0	-35.90	247.50	2.26	-33.64
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733048	0	25	-1.0	-45.17	255.70	-1.25	-46.42
CC(=O)NC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCC1	REAL250004733049	0	34	-1.0	-51.58	294.96	0.85	-50.73
CCCCC1CCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733050	0	39	-1.0	-40.92	324.30	3.91	-37.01
CC1=CC=C(OC(C)C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733051	0	31	-1.0	-44.56	288.04	2.62	-41.94
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733052	0	25	-1.0	-47.25	253.42	1.92	-45.33
COC1=CC(CC(=O)[N-]S(=O)(=O)C(F)F)=CC=C1C	REAL250004733053	0	31	-1.0	-42.49	289.66	1.59	-40.90
O=C(CCC1=CC=C(Cl)C=C1)[N-]S(=O)(=O)C(F)F	REAL250004733054	0	27	-1.0	-38.56	278.22	2.87	-35.69
N#CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733055	0	28	-1.0	-39.96	282.34	2.75	-37.21
O=C(CCC1=CC=CC(Cl)=C1)[N-]S(=O)(=O)C(F)F	REAL250004733056	0	27	-1.0	-39.40	278.22	2.86	-36.54
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733057	0	24	-1.0	-40.85	240.15	1.65	-39.20
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2OCCC2=C1	REAL250004733058	0	26	-1.0	-43.80	253.60	0.81	-42.99
O=C([N-]S(=O)(=O)C(F)F)C1=CC(C2CC2)=NN1	REAL250004733059	0	25	-1.0	-39.47	250.70	-0.64	-40.11
CC(CC(=O)[N-]S(=O)(=O)C(F)F)CC(C)(C)C	REAL250004733060	0	35	-1.0	-40.24	288.11	2.14	-38.10
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C(C)N1C	REAL250004733061	0	28	-1.0	-49.82	262.07	1.43	-48.39
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C(F)F	REAL250004733062	0	24	-1.0	-40.45	242.23	0.47	-39.98
COC1=CC=C(OC)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733063	0	29	-1.0	-50.42	274.48	0.65	-49.77
O=C(CCC1=CC=CS1)[N-]S(=O)(=O)C(F)F	REAL250004733064	0	24	-1.0	-39.81	251.71	1.45	-38.36
CC(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733065	0	33	-1.0	-44.14	298.88	3.65	-40.49
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733066	0	25	-1.0	-42.68	257.76	1.96	-40.72
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733067	0	23	-1.0	-39.50	238.87	-0.27	-39.77
O=C(COCC1=CC=CC=C1)[N-]S(=O)(=O)C(F)F	REAL250004733068	0	28	-1.0	-44.60	274.56	1.83	-42.77
CC(OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733069	0	31	-1.0	-45.21	294.78	2.53	-42.68
O=C(COC1CCCC1)[N-]S(=O)(=O)C(F)F	REAL250004733070	0	28	-1.0	-43.22	259.59	0.84	-42.38
O=C(CNC(=O)CC(F)(F)F)[N-]S(=O)(=O)C(F)F	REAL250004733071	0	24	-1.0	-38.79	256.46	-2.52	-41.31
CC(OC1=CC=CC=C1F)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733072	0	28	-1.0	-48.79	272.86	2.00	-46.79
CC(OC1=CC=CC(F)=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733073	0	28	-1.0	-42.31	273.05	2.01	-40.30
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733074	0	27	-1.0	-39.17	259.60	-2.10	-41.27
CC(NC(=O)C1CCCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733075	0	34	-1.0	-38.48	302.65	-0.21	-38.69
CC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733076	0	24	-1.0	-42.79	259.93	-0.47	-43.26
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C(F)F	REAL250004733077	0	24	-1.0	-40.06	242.48	-0.47	-40.53
O=C(CC1=CC=C2OCCC2=C1)[N-]S(=O)(=O)C(F)F	REAL250004733078	0	29	-1.0	-42.79	275.98	1.38	-41.41
CN(CC(=O)[N-]S(=O)(=O)C(F)F)S(C)(=O)=O	REAL250004733079	0	25	-1.0	-38.18	254.43	-3.94	-42.12
CC(C)(C)N1CC(C(=O)[N-]S(=O)(=O)C(F)F)CC1=O	REAL250004733080	0	34	-1.0	-45.36	296.52	0.54	-44.82
CC(C)CN1CC(C(=O)[N-]S(=O)(=O)C(F)F)CC1=O	REAL250004733081	0	34	-1.0	-39.30	301.40	0.75	-38.55
O=C(CCCNC(=O)C1CC1)[N-]S(=O)(=O)C(F)F	REAL250004733082	0	31	-1.0	-42.44	293.19	-0.73	-43.17
CCCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733083	0	31	-1.0	-46.50	290.54	1.99	-44.51
CCCCSCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733084	0	27	-1.0	-41.41	267.59	1.47	-39.94
O=C([N-]S(=O)(=O)C(F)F)C1=CC(F)=CC=C1F	REAL250004733085	0	21	-1.0	-44.18	228.67	1.09	-43.09
O=C([N-]S(=O)(=O)C(F)F)C1C2CC3CC(C2)CC1C3	REAL250004733086	0	35	-1.0	-43.26	276.68	2.64	-40.62
CC1=CC(OCC(=O)[N-]S(=O)(=O)C(F)F)=NO1	REAL250004733087	0	24	-1.0	-45.08	248.83	-1.71	-46.79
CON=CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733088	0	28	-1.0	-44.37	281.15	1.08	-43.29
COC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733089	0	25	-1.0	-46.85	251.43	1.43	-45.42
O=C(CCN1C=CC=CC1=O)[N-]S(=O)(=O)C(F)F	REAL250004733090	0	27	-1.0	-49.38	265.29	0.62	-48.76
O=C(CCCN1C(=O)CCC1=O)[N-]S(=O)(=O)C(F)F	REAL250004733091	0	30	-1.0	-50.35	288.32	-0.19	-50.54
NC(=O)NCCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733092	0	29	-1.0	-48.47	276.80	-4.33	-52.80
CC(C)C1=NOC(CCC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733093	0	31	-1.0	-38.01	295.36	-0.98	-38.99
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733094	0	27	-1.0	-41.90	259.47	1.00	-40.90
CC(NC(=O)C1=COC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733095	0	28	-1.0	-41.05	278.38	-1.82	-42.87
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733096	0	26	-1.0	-41.61	257.22	0.32	-41.29
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733097	0	26	-1.0	-40.65	260.29	0.47	-40.18
O=C([N-]S(=O)(=O)C(F)F)C1CC(=O)N(C2CC2)C1	REAL250004733098	0	29	-1.0	-44.70	269.16	0.08	-44.62
CCSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733099	0	28	-1.0	-47.36	274.89	2.77	-44.59
CC(SC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733100	0	28	-1.0	-43.29	282.65	2.75	-40.54
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733101	0	29	-1.0	-40.77	280.53	1.10	-39.67
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=CNN=C21	REAL250004733102	0	24	-1.0	-60.97	244.35	-0.25	-61.22
O=C([N-]S(=O)(=O)C(F)F)C1=C2NN=CC2=CC=C1	REAL250004733102	1	24	-1.0	-47.99	242.13	-0.26	-48.25
O=C([N-]S(=O)(=O)C(F)F)C1CC1(Cl)Cl	REAL250004733103	0	18	-1.0	-38.03	223.60	0.37	-37.66
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733104	0	25	-1.0	-45.04	266.76	0.92	-44.12
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004733105	0	24	-1.0	-43.66	252.21	1.47	-42.19
COC1=CC=C(C)C=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733106	0	31	-1.0	-45.72	289.80	1.57	-44.15
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1C	REAL250004733107	0	31	-1.0	-49.77	283.83	2.31	-47.46
CS(=O)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733108	0	26	-1.0	-64.05	261.56	0.64	-63.41
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733109	0	28	-1.0	-50.27	266.43	2.03	-48.24
O=C(CC1CCS(=O)(=O)C1)[N-]S(=O)(=O)C(F)F	REAL250004733110	0	27	-1.0	-42.91	261.86	-2.85	-45.76
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC([N+](=O)[O-])=C1	REAL250004733111	0	23	-1.0	-44.66	245.90	1.62	-43.04
CCCCCCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733112	0	35	-1.0	-40.08	309.06	3.24	-36.84
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733113	0	25	-1.0	-50.15	245.03	1.36	-48.79
CCCCCCCCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733114	0	41	-1.0	-40.01	352.06	4.80	-35.21
CCCCCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733115	0	32	-1.0	-39.90	287.56	2.45	-37.45
O=C([N-]S(=O)(=O)C(F)F)C12CC3CC(CC(C3)C1)C2	REAL250004733116	0	35	-1.0	-44.22	282.26	2.77	-41.45
CCCCCCCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733117	0	38	-1.0	-40.05	330.56	4.02	-36.03
CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733118	0	30	-1.0	-43.13	272.70	2.45	-40.68
O=C(CC1=CC2=CC=CC=C2C=C1)[N-]S(=O)(=O)C(F)F	REAL250004733119	0	30	-1.0	-43.43	286.20	3.80	-39.63
COC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733120	0	28	-1.0	-44.46	272.42	1.59	-42.87
O=C(C=CC1=C(F)C=CC=C1F)[N-]S(=O)(=O)C(F)F	REAL250004733121	0	25	-1.0	-47.26	263.71	2.24	-45.02
O=C(CCCC1=CC=CC=C1)[N-]S(=O)(=O)C(F)F	REAL250004733122	0	30	-1.0	-41.72	282.98	3.14	-38.58
CN1N=C(C(C)(C)C)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733123	0	33	-1.0	-41.40	298.89	1.58	-39.82
COC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733124	0	27	-1.0	-49.12	272.48	1.63	-47.49
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733125	0	27	-1.0	-39.31	261.05	-0.87	-40.18
N#CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733126	0	26	-1.0	-42.16	269.82	1.75	-40.41
CCC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733127	0	31	-1.0	-44.43	290.70	2.80	-41.63
O=C([N-]S(=O)(=O)C(F)F)C1=CN2C=CC=CC2=N1	REAL250004733128	0	24	-1.0	-52.92	246.44	1.28	-51.64
COC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733129	0	29	-1.0	-46.41	278.49	0.64	-45.77
CCC1=NOC(CCCC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733130	0	31	-1.0	-44.39	296.04	-0.66	-45.05
CC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733131	0	30	-1.0	-40.15	286.80	-0.48	-40.63
CCC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733132	0	34	-1.0	-47.57	298.04	0.69	-46.88
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CN1	REAL250004733133	0	23	-1.0	-54.22	241.24	-4.53	-58.75
O=C(CN1C=CC([N+](=O)[O-])=N1)[N-]S(=O)(=O)C(F)F	REAL250004733134	0	23	-1.0	-51.37	250.75	0.67	-50.70
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=C1OCO2	REAL250004733135	0	24	-1.0	-49.49	243.07	0.22	-49.27
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)C(F)F	REAL250004733136	0	29	-1.0	-42.20	261.07	2.43	-39.77
O=C(CCN1C=C(Cl)C=N1)[N-]S(=O)(=O)C(F)F	REAL250004733137	0	24	-1.0	-37.84	259.54	0.03	-37.81
CC(=CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733138	0	28	-1.0	-41.65	270.04	2.81	-38.84
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733139	0	28	-1.0	-47.06	269.04	1.19	-45.87
CN1C=C(CCC(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733140	0	27	-1.0	-42.86	264.30	0.14	-42.72
O=C([N-]S(=O)(=O)C(F)F)C1=C(Cl)N=CS1	REAL250004733141	0	17	-1.0	-42.59	217.79	-1.55	-44.14
CC(C)(C)CC(=O)NCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733142	0	33	-1.0	-37.40	292.23	-1.06	-38.46
O=C(CC1=CC=C2OCOC2=C1)[N-]S(=O)(=O)C(F)F	REAL250004733143	0	27	-1.0	-42.59	266.15	0.21	-42.38
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC=C1	REAL250004733144	0	27	-1.0	-43.83	265.51	1.80	-42.03
COC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733145	0	31	-1.0	-42.48	286.50	1.35	-41.13
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=C(C=CS2)S1	REAL250004733146	0	21	-1.0	-43.72	246.06	1.39	-42.33
CCCCSC(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733147	0	30	-1.0	-42.22	286.05	2.04	-40.18
O=C(CCOCC1=CC=CC=C1)[N-]S(=O)(=O)C(F)F	REAL250004733148	0	31	-1.0	-39.72	295.51	1.65	-38.07
O=C(CN1C=CC2=CC=CC=C21)[N-]S(=O)(=O)C(F)F	REAL250004733149	0	28	-1.0	-43.93	273.25	3.03	-40.90
CN1C(C(=O)[N-]S(=O)(=O)C(F)F)=CC2=CC=CC=C21	REAL250004733150	0	28	-1.0	-44.14	268.25	2.93	-41.21
CC(CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=C(F)C=C1	REAL250004733151	0	30	-1.0	-38.25	281.33	2.82	-35.43
CCCC(=O)N1CCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733152	0	34	-1.0	-55.84	302.75	1.71	-54.13
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)C(F)F	REAL250004733153	0	23	-1.0	-40.72	246.27	-0.53	-41.25
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004733154	0	29	-1.0	-42.47	285.88	0.59	-41.88
CC(C)CCSCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733155	0	30	-1.0	-41.04	285.17	1.98	-39.06
N#CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733156	0	26	-1.0	-55.48	266.24	2.05	-53.43
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733157	0	30	-1.0	-43.66	276.47	0.97	-42.69
O=C(CC1=CC2=CC=CC=C2O1)[N-]S(=O)(=O)C(F)F	REAL250004733158	0	27	-1.0	-45.87	267.97	2.08	-43.79
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004733159	0	24	-1.0	-41.37	252.19	1.46	-39.91
CCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC=C1	REAL250004733160	0	24	-1.0	-43.07	246.28	1.24	-41.83
NC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733161	0	22	-1.0	-52.14	244.72	-3.34	-55.48
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733162	0	20	-1.0	-55.41	221.60	-4.33	-59.74
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=C1CCC2	REAL250004733163	0	28	-1.0	-46.66	260.20	2.82	-43.84
CCOC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733164	0	31	-1.0	-45.41	294.07	2.55	-42.86
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733165	0	30	-1.0	-45.79	281.70	0.53	-45.26
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2NC(=O)OC2=C1	REAL250004733166	0	24	-1.0	-43.63	249.41	-1.51	-45.14
CCC1=NC(CC(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004733167	0	26	-1.0	-46.35	267.00	0.17	-46.18
CC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)C(F)F)CC2)=C1	REAL250004733168	0	31	-1.0	-43.25	282.65	4.05	-39.20
O=C(CCC1=CC(F)=CC=C1F)[N-]S(=O)(=O)C(F)F	REAL250004733169	0	27	-1.0	-40.57	273.34	2.45	-38.12
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733170	0	28	-1.0	-43.61	266.30	1.10	-42.51
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733171	0	33	-1.0	-40.87	276.91	2.27	-38.60
COCC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004733172	0	24	-1.0	-47.63	259.02	-2.46	-50.09
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)C(F)F	REAL250004733173	0	31	-1.0	-39.72	278.51	2.79	-36.93
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004733174	0	23	-1.0	-42.25	247.28	-0.51	-42.76
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC([N+](=O)[O-])=C1	REAL250004733175	0	26	-1.0	-40.54	267.30	2.29	-38.25
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(=O)N1	REAL250004733176	0	24	-1.0	-57.42	241.90	-1.20	-58.62
COCCOCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733177	0	28	-1.0	-40.65	269.23	-2.13	-42.78
CC(OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733178	0	31	-1.0	-45.21	294.78	2.53	-42.68
CC(C)(CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733179	0	33	-1.0	-39.03	285.48	3.03	-36.00
CC(=CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=C(F)C=C1	REAL250004733180	0	28	-1.0	-39.47	276.45	2.88	-36.59
CCCCOC(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733181	0	30	-1.0	-43.27	277.87	1.06	-42.21
CC(C)CCOCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733182	0	30	-1.0	-42.56	275.21	0.88	-41.68
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733183	0	33	-1.0	-43.27	295.43	1.58	-41.69
O=C(COCCC1=CC=CC=C1)[N-]S(=O)(=O)C(F)F	REAL250004733184	0	31	-1.0	-43.09	296.05	2.61	-40.48
CC(OCC1CCCO1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733185	0	32	-1.0	-49.48	291.95	-0.03	-49.51
CC(C)CC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004733186	0	29	-1.0	-46.56	286.49	0.72	-45.84
O=C([N-]S(=O)(=O)C(F)F)C1=CSC(C2CC2)=N1	REAL250004733187	0	24	-1.0	-47.20	255.21	0.02	-47.18
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733188	0	28	-1.0	-43.20	269.18	0.84	-42.36
CC1=C2OC(C(=O)[N-]S(=O)(=O)C(F)F)=CC2=CC=C1	REAL250004733189	0	27	-1.0	-45.37	268.61	1.91	-43.46
CN1N=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1C1CC1	REAL250004733190	0	28	-1.0	-44.79	265.70	0.48	-44.31
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2COCC2=C1	REAL250004733191	0	26	-1.0	-43.64	253.69	0.26	-43.38
CC1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004733192	0	20	-1.0	-42.55	225.80	-1.26	-43.81
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=C1OCCO2	REAL250004733193	0	27	-1.0	-49.82	259.93	1.08	-48.74
CC(CC1=CC=C(F)C=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733194	0	30	-1.0	-38.78	284.30	2.89	-35.89
CC(CC1=CC=CC(F)=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733195	0	30	-1.0	-39.93	284.26	2.88	-37.05
COC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733196	0	25	-1.0	-44.71	261.74	1.88	-42.83
CC1=CC=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733197	0	26	-1.0	-40.79	261.92	2.24	-38.55
O=C(C=CC1=CSC=N1)[N-]S(=O)(=O)C(F)F	REAL250004733198	0	21	-1.0	-45.87	236.44	-0.75	-46.62
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004733199	0	26	-1.0	-41.78	264.30	0.07	-41.71
CC(CC(=O)[N-]S(=O)(=O)C(F)F)C1CCCCC1	REAL250004733200	0	36	-1.0	-39.95	294.77	2.90	-37.05
CC1=NN(C)C(C)=C1C(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733201	0	33	-1.0	-46.30	291.92	0.62	-45.68
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733202	0	24	-1.0	-39.81	249.61	-3.98	-43.79
O=C([N-]S(=O)(=O)C(F)F)C1(C(F)(F)F)CC1	REAL250004733203	0	21	-1.0	-38.88	225.69	0.65	-38.23
CN1C=C(CC(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733204	0	24	-1.0	-44.05	242.90	-0.66	-44.71
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733205	0	27	-1.0	-41.26	260.39	0.55	-40.71
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733206	0	27	-1.0	-41.81	261.49	2.21	-39.60
CC1=CC([N+](=O)[O-])=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733207	0	26	-1.0	-35.74	261.91	2.25	-33.49
O=C([N-]S(=O)(=O)C(F)F)C1CCCCCC1	REAL250004733208	0	30	-1.0	-41.04	253.04	1.52	-39.52
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC(F)=C1F	REAL250004733209	0	21	-1.0	-47.85	228.56	1.08	-46.77
O=C(CCC1=CC=CC(F)=C1F)[N-]S(=O)(=O)C(F)F	REAL250004733210	0	27	-1.0	-43.18	273.23	2.44	-40.74
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1C	REAL250004733211	0	30	-1.0	-46.54	284.71	0.50	-46.04
CC1CCCC(CC(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733212	0	33	-1.0	-40.82	273.73	2.18	-38.64
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(C(F)F)C=C1	REAL250004733213	0	24	-1.0	-42.71	249.86	1.83	-40.88
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004733214	0	29	-1.0	-47.08	285.44	0.35	-46.73
CC(C)C1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004733215	0	26	-1.0	-46.67	266.49	-0.18	-46.85
CC(CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1F	REAL250004733216	0	30	-1.0	-43.21	279.96	2.78	-40.43
CC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733217	0	31	-1.0	-43.56	284.87	3.17	-40.39
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733218	0	29	-1.0	-41.93	269.07	0.68	-41.25
CC1=NN2C=CC=NC2=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733219	0	26	-1.0	-57.28	263.63	0.32	-56.96
CCSC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733220	0	27	-1.0	-40.06	276.89	1.27	-38.79
O=C([N-]S(=O)(=O)C(F)F)C1CCOC2=CC=CC=C21	REAL250004733221	0	29	-1.0	-42.35	265.29	1.86	-40.49
CCC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733222	0	33	-1.0	-42.43	299.90	3.51	-38.92
CCSC(C(=O)[N-]S(=O)(=O)C(F)F)C(C)C	REAL250004733223	0	30	-1.0	-42.72	276.82	1.95	-40.77
CC1CC(CC(=O)[N-]S(=O)(=O)C(F)F)CC(C)(C)C1	REAL250004733224	0	39	-1.0	-40.82	314.73	3.29	-37.53
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733225	0	32	-1.0	-39.89	275.18	1.82	-38.07
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733226	0	38	-1.0	-39.80	322.52	3.66	-36.14
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733227	0	24	-1.0	-48.63	243.66	1.69	-46.94
O=C(CCN1CCCC1=O)[N-]S(=O)(=O)C(F)F	REAL250004733228	0	28	-1.0	-47.51	266.16	-0.38	-47.89
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733229	0	30	-1.0	-42.18	278.64	2.75	-39.43
CN1N=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1C(F)F	REAL250004733230	0	24	-1.0	-43.04	244.55	-0.75	-43.79
CC1=CC=C(C(C)(C)C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733231	0	33	-1.0	-43.59	294.11	3.14	-40.45
CC(C)CCC(=O)NCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733232	0	33	-1.0	-37.96	299.60	-0.89	-38.85
CC(C)OC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733233	0	31	-1.0	-50.97	284.83	2.89	-48.08
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)C(F)F	REAL250004733234	0	31	-1.0	-41.77	264.93	2.10	-39.67
O=C([N-]S(=O)(=O)C(F)F)C1=C(C2CC2)C=CS1	REAL250004733235	0	25	-1.0	-45.08	254.50	1.95	-43.13
O=C([N-]S(=O)(=O)C(F)F)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004733236	0	23	-1.0	-37.24	252.30	1.69	-35.55
O=C(CCCN1C=CC=N1)[N-]S(=O)(=O)C(F)F	REAL250004733237	0	27	-1.0	-47.51	263.97	0.33	-47.18
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733238	0	31	-1.0	-47.95	290.35	-0.29	-48.24
COC1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC=C1	REAL250004733239	0	22	-1.0	-50.79	237.09	0.09	-50.70
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733240	0	30	-1.0	-42.57	278.43	2.74	-39.83
CNC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733241	0	27	-1.0	-40.20	271.54	-2.49	-42.69
CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=C(F)C=C1	REAL250004733242	0	30	-1.0	-40.31	279.11	2.53	-37.78
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1Cl	REAL250004733243	0	24	-1.0	-41.91	253.13	2.06	-39.85
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=C(CCOC2)S1	REAL250004733244	0	26	-1.0	-44.07	263.48	0.11	-43.96
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C1=O	REAL250004733245	0	24	-1.0	-59.87	240.67	0.10	-59.77
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC(C(F)F)=C1	REAL250004733246	0	24	-1.0	-49.93	251.86	1.90	-48.03
CCC(CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733247	0	33	-1.0	-40.55	295.29	3.40	-37.15
O=C([N-]S(=O)(=O)C(F)F)C1CCC2=CC=CC=C21	REAL250004733248	0	28	-1.0	-42.22	262.39	2.61	-39.61
COC(=O)NCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733249	0	25	-1.0	-43.90	251.70	-3.71	-47.61
CC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733250	0	31	-1.0	-48.22	276.02	-0.17	-48.39
O=C(CN1N=CC2=CC=CC=C21)[N-]S(=O)(=O)C(F)F	REAL250004733251	0	27	-1.0	-47.59	268.77	1.16	-46.43
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733252	0	30	-1.0	-40.69	276.86	2.83	-37.86
COC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733253	0	31	-1.0	-47.42	293.12	-0.32	-47.74
COC(=O)NCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733254	0	28	-1.0	-41.67	273.20	-2.92	-44.59
CSC1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC=C1	REAL250004733255	0	22	-1.0	-46.95	246.16	0.87	-46.08
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C(F)F	REAL250004733256	0	28	-1.0	-41.11	255.97	1.77	-39.34
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733257	0	32	-1.0	-40.36	278.30	1.80	-38.56
COC(=O)CSCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733258	0	27	-1.0	-40.95	280.06	0.72	-40.23
CCC(CC(=O)[N-]S(=O)(=O)C(F)F)C(C)C	REAL250004733259	0	32	-1.0	-40.21	263.36	1.42	-38.79
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C(C2CC2)S1	REAL250004733260	0	24	-1.0	-42.63	256.96	0.44	-42.19
CN1N=NC2=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=C21	REAL250004733261	0	26	-1.0	-46.28	261.64	-0.57	-46.85
COC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733262	0	31	-1.0	-43.90	280.65	0.90	-43.00
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=C1F	REAL250004733263	0	24	-1.0	-40.07	244.40	1.66	-38.41
COC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C)=NN1C	REAL250004733264	0	28	-1.0	-46.72	277.30	-2.00	-48.72
O=C(COCC1CCCO1)[N-]S(=O)(=O)C(F)F	REAL250004733265	0	29	-1.0	-47.93	271.73	-0.74	-48.67
O=C([N-]S(=O)(=O)C(F)F)C1=COC2=CC=CC=C12	REAL250004733266	0	24	-1.0	-47.65	245.82	1.19	-46.46
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(Cl)=C1	REAL250004733267	0	25	-1.0	-43.34	259.63	0.74	-42.60
O=C([N-]S(=O)(=O)C(F)F)C1COC2=CC=CC=C21	REAL250004733268	0	26	-1.0	-41.53	251.91	0.52	-41.01
COC(=O)N[C@H](C(=O)[N-]S(=O)(=O)C(F)F)C(C)C	REAL250004733269	0	31	-1.0	-37.68	283.90	-1.42	-39.10
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1C	REAL250004733270	0	31	-1.0	-43.93	289.02	1.95	-41.98
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)C(F)F	REAL250004733271	0	29	-1.0	-42.36	268.13	0.07	-42.29
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733272	0	26	-1.0	-54.30	265.21	-3.11	-57.41
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733273	0	24	-1.0	-44.98	240.24	-0.77	-45.75
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733274	0	22	-1.0	-42.25	243.50	0.05	-42.20
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733275	0	30	-1.0	-40.88	277.84	2.81	-38.07
CN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C(=O)N(C)C1=O	REAL250004733276	0	27	-1.0	-45.89	265.47	-0.52	-46.41
CCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733277	0	24	-1.0	-43.95	243.64	-0.47	-44.42
COC1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733278	0	23	-1.0	-38.13	239.71	-4.35	-42.48
O=C(CCCN1C=CC=CC1=O)[N-]S(=O)(=O)C(F)F	REAL250004733279	0	30	-1.0	-51.68	286.79	1.42	-50.26
O=C([N-]S(=O)(=O)C(F)F)C1=CN2C=NN=C2C=C1	REAL250004733280	0	23	-1.0	-39.18	238.71	2.25	-36.93
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C(F)F)CCC1	REAL250004733281	0	28	-1.0	-41.11	260.69	-1.46	-42.57
CC1CCCCC1OCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733282	0	34	-1.0	-44.52	294.27	2.20	-42.32
CC(C)NC(=O)CCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733283	0	33	-1.0	-51.00	303.30	-0.69	-51.69
O=C(CC1CCOCC1)[N-]S(=O)(=O)C(F)F	REAL250004733284	0	28	-1.0	-39.63	250.98	-0.60	-40.23
CCC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733285	0	33	-1.0	-44.25	296.73	3.40	-40.85
CCCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733286	0	39	-1.0	-41.45	319.94	4.52	-36.93
COC(=O)NC(C(=O)[N-]S(=O)(=O)C(F)F)C(C)C	REAL250004733287	0	31	-1.0	-37.76	278.46	-1.72	-39.48
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)C(F)F	REAL250004733288	0	23	-1.0	-42.07	245.78	-0.62	-42.69
CC(C)C(C(=O)[N-]S(=O)(=O)C(F)F)N1CCCC1=O	REAL250004733289	0	34	-1.0	-53.98	295.17	2.84	-51.14
CC1=NN=C2C=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CN12	REAL250004733290	0	26	-1.0	-39.17	260.56	2.08	-37.09
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1F	REAL250004733291	0	27	-1.0	-42.04	262.05	2.08	-39.96
O=C([N-]S(=O)(=O)C(F)F)C1=NC=CC2=CC=CC=C21	REAL250004733292	0	26	-1.0	-49.47	254.41	1.25	-48.22
CCC(=O)N1CCCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733293	0	34	-1.0	-57.84	292.60	1.71	-56.13
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733294	0	30	-1.0	-50.78	282.67	-1.49	-52.27
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C)=C1	REAL250004733295	0	28	-1.0	-42.54	263.13	0.90	-41.64
O=C(CCC(=O)C1=CC=CC=C1)[N-]S(=O)(=O)C(F)F	REAL250004733296	0	29	-1.0	-41.30	281.71	2.18	-39.12
O=C([N-]S(=O)(=O)C(F)F)C1CC2=CC=CC=C21	REAL250004733297	0	25	-1.0	-42.71	245.14	2.10	-40.61
CC1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733298	0	30	-1.0	-41.50	263.09	1.71	-39.79
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=CO1	REAL250004733299	0	26	-1.0	-46.13	254.44	-2.43	-48.56
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733300	0	30	-1.0	-42.69	285.01	0.69	-42.00
CC(CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC(F)=C1	REAL250004733301	0	30	-1.0	-39.78	281.33	2.82	-36.96
CCC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733302	0	39	-1.0	-40.67	315.30	4.27	-36.40
CC1=NC(CCC(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004733303	0	26	-1.0	-42.38	267.73	0.08	-42.30
CC(=CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1C	REAL250004733304	0	31	-1.0	-41.95	287.55	3.37	-38.58
O=C(COC1CCOCC1)[N-]S(=O)(=O)C(F)F	REAL250004733305	0	29	-1.0	-43.94	267.74	-0.94	-44.88
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733306	0	35	-1.0	-40.82	297.55	2.71	-38.11
O=C(CC1CCC2=CC=CC=C21)[N-]S(=O)(=O)C(F)F	REAL250004733307	0	31	-1.0	-40.92	281.53	3.29	-37.63
CC1CCCC(OCC(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733308	0	34	-1.0	-44.62	295.31	2.15	-42.47
CC1=CC=CC=C1C(C)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733309	0	33	-1.0	-40.23	292.36	3.29	-36.94
O=C([N-]S(=O)(=O)C(F)F)C1CSC2=CC=CC=C21	REAL250004733310	0	26	-1.0	-42.78	262.77	2.32	-40.46
O=C([N-]S(=O)(=O)C(F)F)C1CCSCC1	REAL250004733311	0	25	-1.0	-39.07	241.64	0.84	-38.23
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733312	0	27	-1.0	-50.09	261.56	-0.01	-50.10
CC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733313	0	36	-1.0	-41.00	299.02	3.02	-37.98
CC1CCC(CC(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733314	0	33	-1.0	-40.75	280.75	2.40	-38.35
CC1=NOC(COCC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733315	0	26	-1.0	-47.26	266.14	-2.57	-49.83
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733316	0	33	-1.0	-41.91	282.33	2.49	-39.42
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733317	0	36	-1.0	-41.30	298.44	3.76	-37.54
O=C(CCC1CCCCO1)[N-]S(=O)(=O)C(F)F	REAL250004733318	0	31	-1.0	-41.28	276.09	0.48	-40.80
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733319	0	34	-1.0	-43.31	301.19	2.34	-40.97
CC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733320	0	34	-1.0	-44.31	297.00	2.19	-42.12
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733321	0	28	-1.0	-37.86	264.71	0.20	-37.66
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733322	0	38	-1.0	-41.06	322.30	3.68	-37.38
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733323	0	31	-1.0	-43.83	277.14	1.42	-42.41
COC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733324	0	31	-1.0	-42.88	286.49	1.36	-41.52
CC1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C(C)C)=N1	REAL250004733325	0	31	-1.0	-38.49	284.87	0.99	-37.50
O=C([N-]S(=O)(=O)C(F)F)C1CC2CCC1O2	REAL250004733326	0	26	-1.0	-38.78	233.48	-1.15	-39.93
COC1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC(C)=C1	REAL250004733327	0	25	-1.0	-51.51	258.92	0.89	-50.62
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733328	0	28	-1.0	-55.57	274.14	-0.75	-56.32
O=C([N-]S(=O)(=O)C(F)F)C1(C2=CC=CC(F)=C2)CC1	REAL250004733329	0	28	-1.0	-40.19	267.63	3.45	-36.74
CCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=NN1CC	REAL250004733330	0	29	-1.0	-46.51	276.92	-0.77	-47.28
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC(F)=C1	REAL250004733331	0	27	-1.0	-39.27	263.40	2.13	-37.14
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=NN1C	REAL250004733332	0	23	-1.0	-46.48	232.73	-2.39	-48.87
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CS1	REAL250004733333	0	24	-1.0	-41.09	249.00	1.27	-39.82
O=C([N-]S(=O)(=O)C(F)F)C1(C2=CC=CC=C2F)CC1	REAL250004733334	0	28	-1.0	-47.53	274.13	2.86	-44.67
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=C(C=CO2)S1	REAL250004733335	0	21	-1.0	-44.66	236.40	0.22	-44.44
CC(CC1=CC=CC=C1F)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733336	0	30	-1.0	-44.36	284.57	2.87	-41.49
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733337	0	30	-1.0	-42.28	278.42	2.73	-39.55
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CSC=C1	REAL250004733338	0	24	-1.0	-40.65	248.07	1.10	-39.55
CSC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733339	0	28	-1.0	-41.95	278.62	2.65	-39.30
CCOC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=N1	REAL250004733340	0	27	-1.0	-42.54	266.92	-1.39	-43.93
CCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=CO1	REAL250004733341	0	23	-1.0	-45.62	234.43	-3.05	-48.67
O=C([N-]S(=O)(=O)C(F)F)C1CC2COCC(C1)C2=O	REAL250004733342	0	31	-1.0	-40.02	269.04	0.46	-39.56
CCCCSCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733343	0	30	-1.0	-37.97	289.27	2.27	-35.70
CC(C)(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733344	0	33	-1.0	-41.39	293.07	3.15	-38.24
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)C(F)F	REAL250004733345	0	31	-1.0	-41.89	277.18	2.47	-39.42
CSCCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733346	0	27	-1.0	-39.78	267.80	1.35	-38.43
CC1=NOC(C)=C1CC(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733347	0	32	-1.0	-39.06	290.00	1.38	-37.68
O=C(CCN1C=C([N+](=O)[O-])C=N1)[N-]S(=O)(=O)C(F)F	REAL250004733348	0	26	-1.0	-37.79	272.64	0.24	-37.55
CN1C=CC2=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CC=C21	REAL250004733349	0	28	-1.0	-53.09	269.22	2.68	-50.41
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733350	0	33	-1.0	-50.91	304.17	-0.73	-51.64
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733351	0	23	-1.0	-51.54	253.04	0.40	-51.14
CC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=C2C=CC=CN12	REAL250004733352	0	27	-1.0	-58.61	265.68	1.91	-56.70
CCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C(C)C)=N1	REAL250004733353	0	33	-1.0	-45.84	303.23	1.39	-44.45
O=C(CCCOC1=CC=CN=C1)[N-]S(=O)(=O)C(F)F	REAL250004733354	0	30	-1.0	-43.23	286.33	0.16	-43.07
CC1CCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733355	0	30	-1.0	-41.78	256.56	1.52	-40.26
O=C([N-]S(=O)(=O)C(F)F)C1=C2C=CC=CN2N=C1	REAL250004733356	0	24	-1.0	-50.80	244.58	0.63	-50.17
CC(C)CCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004733357	0	32	-1.0	-44.41	299.20	0.07	-44.34
O=C([N-]S(=O)(=O)C(F)F)C1CCCCCCC1	REAL250004733358	0	33	-1.0	-41.84	263.61	1.99	-39.85
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CO1	REAL250004733359	0	24	-1.0	-43.61	240.93	0.76	-42.85
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733360	0	24	-1.0	-41.54	245.52	1.70	-39.84
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC(Cl)=C1	REAL250004733361	0	27	-1.0	-39.07	273.73	2.57	-36.50
CC1CCC(CCC(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733362	0	31	-1.0	-41.85	279.45	0.39	-41.46
CCCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733363	0	41	-1.0	-42.41	336.65	3.83	-38.58
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=C(F)C=C1F	REAL250004733364	0	27	-1.0	-37.52	268.44	2.15	-35.37
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=C(F)C(F)=C1	REAL250004733365	0	27	-1.0	-37.30	269.70	2.19	-35.11
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004733366	0	26	-1.0	-41.88	268.75	0.30	-41.58
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733367	0	35	-1.0	-40.67	304.73	2.96	-37.71
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C2C=CSC2=C1	REAL250004733368	0	23	-1.0	-42.41	249.36	0.41	-42.00
O=C(CCC1CCOCC1)[N-]S(=O)(=O)C(F)F	REAL250004733369	0	31	-1.0	-41.00	273.40	0.14	-40.86
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733370	0	27	-1.0	-44.94	262.85	1.56	-43.38
CCOC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733371	0	28	-1.0	-46.41	274.95	2.40	-44.01
O=C(CCCC1CCCC1)[N-]S(=O)(=O)C(F)F	REAL250004733372	0	33	-1.0	-40.24	288.18	2.74	-37.50
CN1N=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1C1CC1	REAL250004733373	0	28	-1.0	-50.79	271.86	0.61	-50.18
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733374	0	35	-1.0	-39.66	301.02	2.88	-36.78
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCC1	REAL250004733375	0	30	-1.0	-41.62	261.96	1.71	-39.91
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(F)=C1	REAL250004733376	0	24	-1.0	-48.50	243.66	1.70	-46.80
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733377	0	21	-1.0	-42.90	225.76	0.47	-42.43
CC(C)C(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733378	0	33	-1.0	-41.51	291.54	3.90	-37.61
O=C(CC1=CC(F)=CC=C1F)[N-]S(=O)(=O)C(F)F	REAL250004733379	0	24	-1.0	-41.31	251.95	1.65	-39.66
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004733380	0	19	-1.0	-37.93	230.50	0.47	-37.46
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733381	0	24	-1.0	-45.12	239.93	0.34	-44.78
CC(C)(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733382	0	31	-1.0	-43.10	277.29	2.15	-40.95
NC(=O)CN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004733383	0	24	-1.0	-56.47	254.14	-5.78	-62.25
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733384	0	27	-1.0	-44.82	274.75	1.76	-43.06
C=CCOCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733385	0	28	-1.0	-42.29	270.00	-0.06	-42.35
O=C([N-]S(=O)(=O)C(F)F)C1CC1C1CCCCC1	REAL250004733386	0	34	-1.0	-42.96	290.26	3.16	-39.80
CC(C)CC(=O)NCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733387	0	33	-1.0	-46.80	299.40	-0.95	-47.75
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=CN=CC=C21	REAL250004733388	0	26	-1.0	-48.00	253.50	1.39	-46.61
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C(F)F	REAL250004733389	0	20	-1.0	-35.69	219.70	-0.28	-35.97
CC1=NC(CCCC(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004733390	0	29	-1.0	-45.97	289.23	0.85	-45.12
O=C(CC1CCCCCC1)[N-]S(=O)(=O)C(F)F	REAL250004733391	0	33	-1.0	-40.69	271.65	2.18	-38.51
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CN(C)N=C1	REAL250004733392	0	27	-1.0	-45.29	261.84	-0.11	-45.40
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C(F)F	REAL250004733393	0	24	-1.0	-41.34	242.22	0.31	-41.03
O=C(CCC1CCCOC1)[N-]S(=O)(=O)C(F)F	REAL250004733394	0	31	-1.0	-40.11	273.32	0.15	-39.96
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733395	0	23	-1.0	-46.68	229.58	-0.31	-46.99
CN1N=CC2=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CN=C21	REAL250004733396	0	26	-1.0	-41.22	262.18	0.10	-41.12
O=C(CCOC1CCOCC1)[N-]S(=O)(=O)C(F)F	REAL250004733397	0	32	-1.0	-38.98	288.70	-1.12	-40.10
CC1(C)C(C(=O)[N-]S(=O)(=O)C(F)F)C1(C)C	REAL250004733398	0	30	-1.0	-41.89	262.29	2.16	-39.73
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C(F)C=C1F	REAL250004733399	0	24	-1.0	-42.61	248.93	1.72	-40.89
COC(=O)C1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733400	0	33	-1.0	-42.42	290.37	1.53	-40.89
CC1=NOC(C(F)F)=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733401	0	23	-1.0	-42.62	252.01	0.00	-42.62
O=C(CCC1CCOC1)[N-]S(=O)(=O)C(F)F	REAL250004733402	0	28	-1.0	-39.91	256.76	-0.62	-40.53
N#CC1=CSC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733403	0	19	-1.0	-41.28	229.83	0.29	-40.99
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733404	0	30	-1.0	-41.21	278.84	0.99	-40.22
CC(C)C1=NN=C(CCC(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733405	0	31	-1.0	-40.84	295.89	-3.36	-44.20
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=NN1C	REAL250004733406	0	30	-1.0	-50.79	280.99	0.35	-50.44
COC1=CSC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733407	0	22	-1.0	-43.26	239.39	-0.78	-44.04
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733408	0	35	-1.0	-39.87	305.13	2.96	-36.91
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733409	0	27	-1.0	-40.80	264.15	1.29	-39.51
CC1=CC=C(CCCC(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004733410	0	30	-1.0	-41.80	295.09	3.02	-38.78
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733411	0	24	-1.0	-44.98	245.73	-2.41	-47.39
O=C(COC1CCOC1)[N-]S(=O)(=O)C(F)F	REAL250004733412	0	26	-1.0	-46.01	250.10	-1.76	-47.77
O=C([N-]S(=O)(=O)C(F)F)C1CC12CCCC2	REAL250004733413	0	28	-1.0	-43.38	255.88	1.78	-41.60
CN1N=C2CCCCC2=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733414	0	31	-1.0	-42.99	277.88	1.52	-41.47
COCCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC1	REAL250004733415	0	31	-1.0	-43.07	276.87	-0.05	-43.12
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733416	0	33	-1.0	-43.89	296.31	3.53	-40.36
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC(Cl)=C1F	REAL250004733417	0	21	-1.0	-46.84	238.44	1.51	-45.33
CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004733418	0	30	-1.0	-44.28	289.30	2.53	-41.75
CCC1=NOC(CC)=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733419	0	32	-1.0	-41.82	299.03	1.83	-39.99
O=C(CC1=CC=C(F)C=C1F)[N-]S(=O)(=O)C(F)F	REAL250004733420	0	24	-1.0	-41.02	251.95	1.65	-39.37
O=C(CC1=CC=C(F)C(F)=C1)[N-]S(=O)(=O)C(F)F	REAL250004733421	0	24	-1.0	-38.85	252.79	1.67	-37.18
O=C(CC1=C(F)C=CC=C1F)[N-]S(=O)(=O)C(F)F	REAL250004733422	0	24	-1.0	-44.86	250.72	1.60	-43.26
O=C([N-]S(=O)(=O)C(F)F)C1CC1CC1=CC=CC=C1	REAL250004733423	0	31	-1.0	-43.77	293.27	3.81	-39.96
O=C(CC1=CC=CC(F)=C1F)[N-]S(=O)(=O)C(F)F	REAL250004733424	0	24	-1.0	-44.81	251.83	1.64	-43.17
CC(C)CC(C)OCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733425	0	36	-1.0	-38.81	315.34	1.46	-37.35
O=C(CC1CCCCO1)[N-]S(=O)(=O)C(F)F	REAL250004733426	0	28	-1.0	-44.07	254.20	0.41	-43.66
CCN(CC)C(=O)CCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733427	0	33	-1.0	-41.63	299.24	0.76	-40.87
COC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=C1F	REAL250004733428	0	25	-1.0	-40.21	253.40	0.33	-39.88
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733429	0	24	-1.0	-41.53	255.84	2.13	-39.40
O=C(CCSC1=CC=CC=N1)[N-]S(=O)(=O)C(F)F	REAL250004733430	0	27	-1.0	-44.92	278.36	1.23	-43.69
O=C([N-]S(=O)(=O)C(F)F)C1=NN(C2CCCC2)C=C1	REAL250004733431	0	31	-1.0	-49.14	284.32	1.27	-47.87
CC(C)CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC1	REAL250004733432	0	36	-1.0	-41.90	290.65	2.74	-39.16
CCCCCC(C(=O)[N-]S(=O)(=O)C(F)F)C(C)C	REAL250004733433	0	38	-1.0	-40.60	314.78	3.80	-36.80
O=C([N-]S(=O)(=O)C(F)F)C1=CC=NN1C1CCCC1	REAL250004733434	0	31	-1.0	-41.31	281.85	2.07	-39.24
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733435	0	27	-1.0	-41.10	258.36	0.74	-40.36
CCOCCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC1	REAL250004733436	0	37	-1.0	-41.67	312.35	2.26	-39.41
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733437	0	33	-1.0	-41.41	276.21	2.00	-39.41
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733438	0	27	-1.0	-43.48	252.27	2.29	-41.19
O=C([N-]S(=O)(=O)C(F)F)C1CCNC(=O)C1	REAL250004733439	0	25	-1.0	-41.73	239.15	-2.88	-44.61
CCC(CC)N1N=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733440	0	33	-1.0	-41.29	296.88	2.24	-39.05
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733441	0	25	-1.0	-38.28	253.06	-2.05	-40.33
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733442	0	23	-1.0	-41.57	228.95	-0.23	-41.80
CC(C)OC1=CN=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733443	0	30	-1.0	-40.49	282.17	0.03	-40.46
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733444	0	24	-1.0	-40.14	257.08	-0.31	-40.45
CC1=CC(F)=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1F	REAL250004733445	0	24	-1.0	-44.13	248.93	1.73	-42.40
CCC(CC)N1C=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733446	0	33	-1.0	-50.18	300.15	1.50	-48.68
CC(C)OC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=N1	REAL250004733447	0	30	-1.0	-42.86	287.06	-0.47	-43.33
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733448	0	27	-1.0	-42.98	272.43	-2.62	-45.60
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733449	0	29	-1.0	-47.85	273.66	0.90	-46.95
CCCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1C	REAL250004733450	0	33	-1.0	-45.99	306.21	1.26	-44.73
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733451	0	23	-1.0	-42.38	234.13	-0.17	-42.55
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=C1Cl	REAL250004733452	0	24	-1.0	-40.57	253.13	2.06	-38.51
CC1CCC(CC(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733453	0	30	-1.0	-40.56	263.40	1.79	-38.77
CC1CCC(=CC(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733454	0	28	-1.0	-42.53	255.38	1.77	-40.76
O=C(CNC(=O)C1=CC=CC=C1)[N-]S(=O)(=O)C(F)F	REAL250004733455	0	28	-1.0	-40.31	274.43	-0.64	-40.95
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C(F)F	REAL250004733456	0	23	-1.0	-44.64	235.48	-0.24	-44.88
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C(F)F	REAL250004733456	1	23	-1.0	-45.83	236.09	-0.63	-46.46
O=C(CC1CCSCC1)[N-]S(=O)(=O)C(F)F	REAL250004733457	0	28	-1.0	-38.84	259.79	1.47	-37.37
CCC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733458	0	37	-1.0	-43.76	317.94	2.95	-40.81
CCOC(CC(=O)[N-]S(=O)(=O)C(F)F)C(C)C	REAL250004733459	0	33	-1.0	-42.74	288.98	1.26	-41.48
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733460	0	24	-1.0	-45.56	241.66	0.30	-45.26
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733461	0	26	-1.0	-38.35	251.87	-0.12	-38.47
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733462	0	28	-1.0	-40.04	261.12	2.21	-37.83
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2SC=CC2=C1	REAL250004733463	0	24	-1.0	-43.20	254.57	2.33	-40.87
CC(OC1CCCCCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733464	0	37	-1.0	-43.51	304.08	2.44	-41.07
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(C2CC2)S1	REAL250004733465	0	25	-1.0	-43.69	260.55	2.20	-41.49
O=C([N-]S(=O)(=O)C(F)F)C1=CC(F)=CC(Cl)=C1	REAL250004733466	0	21	-1.0	-37.72	240.85	1.54	-36.18
CCC1CCC(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733467	0	28	-1.0	-45.49	258.31	0.60	-44.89
CCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC1	REAL250004733468	0	30	-1.0	-41.67	255.74	2.26	-39.41
CC(C)CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC1	REAL250004733469	0	33	-1.0	-42.91	276.40	2.29	-40.62
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1F	REAL250004733470	0	24	-1.0	-49.40	242.56	1.65	-47.75
CC1=NN(C)C(C)=C1OCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733471	0	31	-1.0	-46.16	296.93	0.29	-45.87
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733472	0	26	-1.0	-46.75	247.55	0.37	-46.38
O=C([N-]S(=O)(=O)C(F)F)C(C1CC1)C1CC1	REAL250004733473	0	28	-1.0	-40.42	258.24	2.57	-37.85
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733474	0	28	-1.0	-41.18	274.39	0.58	-40.60
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=NN1CC(C)C	REAL250004733475	0	33	-1.0	-43.97	300.15	1.55	-42.42
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C1	REAL250004733476	0	23	-1.0	-47.26	234.99	-0.29	-47.55
CSC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=C1F	REAL250004733477	0	25	-1.0	-39.45	263.64	2.03	-37.42
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733478	0	24	-1.0	-43.75	242.75	0.51	-43.24
O=C(CSCC(F)(F)F)[N-]S(=O)(=O)C(F)F	REAL250004733479	0	21	-1.0	-41.05	243.52	0.32	-40.73
CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C(C)C	REAL250004733480	0	32	-1.0	-40.30	272.72	2.45	-37.85
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC(C)=C1F	REAL250004733481	0	27	-1.0	-40.39	264.68	2.29	-38.10
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733482	0	28	-1.0	-45.70	262.30	2.31	-43.39
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733483	0	24	-1.0	-40.74	250.47	2.09	-38.65
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733484	0	27	-1.0	-48.88	264.57	-0.31	-49.19
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733485	0	24	-1.0	-48.14	242.72	-1.23	-49.37
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733486	0	27	-1.0	-39.98	266.66	-1.38	-41.36
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733487	0	36	-1.0	-41.13	298.15	2.83	-38.30
CN(CC(=O)[N-]S(=O)(=O)C(F)F)C(=O)C1CC1	REAL250004733488	0	28	-1.0	-47.99	267.95	0.16	-47.83
CCCC(CCC)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733489	0	32	-1.0	-40.38	277.59	2.66	-37.72
CC1(CC(=O)[N-]S(=O)(=O)C(F)F)CCCCC1	REAL250004733490	0	33	-1.0	-39.51	267.86	1.98	-37.53
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=C21	REAL250004733491	0	27	-1.0	-52.73	266.01	2.30	-50.43
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCOCC1	REAL250004733492	0	31	-1.0	-40.20	267.50	-0.13	-40.33
CN(CC(=O)[N-]S(=O)(=O)C(F)F)CC1=CC=CC=C1	REAL250004733493	0	32	-1.0	-41.52	290.79	0.60	-40.92
C=CC(CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733494	0	31	-1.0	-39.95	289.41	3.34	-36.61
O=C([N-]S(=O)(=O)C(F)F)C1CSCCS1	REAL250004733495	0	23	-1.0	-40.87	243.80	0.61	-40.26
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733496	0	27	-1.0	-40.65	265.00	1.21	-39.44
CN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C(C)(C)C)=N1	REAL250004733497	0	33	-1.0	-42.83	291.26	0.94	-41.89
CCN(CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733498	0	32	-1.0	-42.38	292.70	2.73	-39.65
CC1=CN2C(C(=O)[N-]S(=O)(=O)C(F)F)=CN=C2C=C1	REAL250004733499	0	27	-1.0	-48.10	263.49	2.20	-45.90
CN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C(F)F)=N1	REAL250004733500	0	24	-1.0	-49.76	251.96	-0.55	-50.31
COCCC1(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733501	0	28	-1.0	-43.13	265.04	-0.23	-43.36
CCCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004733502	0	26	-1.0	-45.00	260.13	-1.21	-46.21
O=C([N-]S(=O)(=O)C(F)F)C1OCCC2=CC=CC=C21	REAL250004733503	0	29	-1.0	-46.42	266.95	2.43	-43.99
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733504	0	24	-1.0	-38.80	240.12	1.65	-37.15
CC(C)OC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733505	0	30	-1.0	-45.18	287.73	-0.58	-45.76
O=C([N-]S(=O)(=O)C(F)F)C1CCCC2=C1C=CS2	REAL250004733506	0	28	-1.0	-41.67	266.41	2.73	-38.94
CC(C)C1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004733507	0	26	-1.0	-41.97	268.03	0.12	-41.85
CC1(OCC(=O)[N-]S(=O)(=O)C(F)F)CCC1	REAL250004733508	0	28	-1.0	-43.90	257.26	0.59	-43.31
CCCCN1N=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1C	REAL250004733509	0	33	-1.0	-43.69	302.45	1.52	-42.17
CC1=C(CCCC(=O)[N-]S(=O)(=O)C(F)F)SC=C1	REAL250004733510	0	30	-1.0	-41.65	291.75	2.78	-38.87
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733511	0	22	-1.0	-40.02	238.76	-4.28	-44.30
CC1=C2NC(C(=O)[N-]S(=O)(=O)C(F)F)=CC2=CC=C1	REAL250004733512	0	28	-1.0	-42.90	272.19	1.34	-41.56
CCC(=O)N1CCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733513	0	31	-1.0	-47.51	284.15	-0.08	-47.59
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733514	0	29	-1.0	-41.80	272.79	1.01	-40.79
CC1=C(C2CC2C(=O)[N-]S(=O)(=O)C(F)F)SC=C1	REAL250004733515	0	28	-1.0	-41.37	279.77	2.65	-38.72
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733516	0	36	-1.0	-40.85	293.89	2.68	-38.17
CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733517	0	24	-1.0	-39.17	250.45	2.10	-37.07
CC(CCC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733518	0	33	-1.0	-41.67	297.26	3.49	-38.18
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=C1OC(=O)N2	REAL250004733519	0	24	-1.0	-55.25	248.99	-1.06	-56.31
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(F)=C1	REAL250004733520	0	29	-1.0	-49.84	274.44	1.44	-48.40
CCOC(=O)NCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733521	0	31	-1.0	-41.40	295.07	-1.99	-43.39
CC1(C)CCCCC1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733522	0	36	-1.0	-41.11	286.64	2.41	-38.70
O=C(CC1CSCCS1)[N-]S(=O)(=O)C(F)F	REAL250004733523	0	26	-1.0	-41.43	262.49	1.39	-40.04
O=C([N-]S(=O)(=O)C(F)F)C1=C2CCCCN2N=C1	REAL250004733524	0	28	-1.0	-45.43	261.13	0.27	-45.16
CC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=C(C)S1	REAL250004733525	0	23	-1.0	-46.61	242.40	-0.75	-47.36
CCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC=N1	REAL250004733526	0	23	-1.0	-41.43	242.34	-0.69	-42.12
O=C(CCC1=CC=C(F)C=C1F)[N-]S(=O)(=O)C(F)F	REAL250004733527	0	27	-1.0	-40.50	273.35	2.46	-38.04
CCCC1CC(C(=O)[N-]S(=O)(=O)C(F)F)CCO1	REAL250004733528	0	34	-1.0	-40.90	290.67	0.92	-39.98
O=C(CCCC1=CSC=C1)[N-]S(=O)(=O)C(F)F	REAL250004733529	0	27	-1.0	-41.17	272.96	2.06	-39.11
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733530	0	26	-1.0	-40.99	258.24	1.37	-39.62
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733531	0	26	-1.0	-43.76	258.93	1.39	-42.37
CCC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733532	0	29	-1.0	-45.36	280.74	2.25	-43.11
CC(=O)CCCCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733533	0	34	-1.0	-44.10	310.77	2.37	-41.73
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(F)=C1	REAL250004733534	0	26	-1.0	-45.50	262.74	1.42	-44.08
O=C([N-]S(=O)(=O)C(F)F)C12CCC(CC1)C2	REAL250004733535	0	28	-1.0	-43.52	248.60	1.37	-42.15
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733536	0	27	-1.0	-43.10	262.73	0.82	-42.28
CN1C=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733537	0	23	-1.0	-56.27	245.35	0.03	-56.24
COC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733538	0	25	-1.0	-38.83	264.14	-2.17	-41.00
O=C([N-]S(=O)(=O)C(F)F)C1=CC=NC(C2CC2)=C1	REAL250004733539	0	27	-1.0	-41.70	262.64	1.22	-40.48
CO[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733540	0	28	-1.0	-44.90	272.23	1.60	-43.30
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(Cl)=C1C	REAL250004733541	0	27	-1.0	-45.51	265.91	2.55	-42.96
O=C([N-]S(=O)(=O)C(F)F)C1(CC2=CC=CC=C2)CC1	REAL250004733542	0	31	-1.0	-43.93	291.49	3.44	-40.49
O=C([N-]S(=O)(=O)C(F)F)C1CCCCS1	REAL250004733543	0	25	-1.0	-43.86	243.09	0.86	-43.00
CC(=O)N[C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733544	0	33	-1.0	-50.45	291.54	0.22	-50.23
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733545	0	35	-1.0	-39.88	301.86	2.83	-37.05
CN(CC(=O)[N-]S(=O)(=O)C(F)F)C1CCSC1	REAL250004733546	0	30	-1.0	-39.44	274.58	-0.71	-40.15
C[N@H+](CC(=O)[N-]S(=O)(=O)C(F)F)C1CCSC1	REAL250004733546	1	31	0.0	-38.55	276.38	1.49	-37.06
C[N@@H+](CC(=O)[N-]S(=O)(=O)C(F)F)C1CCSC1	REAL250004733546	1	31	0.0	-39.65	274.99	1.48	-38.17
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733547	0	27	-1.0	-41.32	270.52	1.31	-40.01
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)C(F)F)C(C)=C1	REAL250004733548	0	33	-1.0	-42.72	295.58	3.24	-39.48
COCCCOCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733549	0	28	-1.0	-44.76	269.82	-1.34	-46.10
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733550	0	35	-1.0	-41.19	300.67	2.88	-38.31
CC1=CC=C(CC(C)C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733551	0	33	-1.0	-40.77	299.26	3.49	-37.28
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC(Cl)=N1	REAL250004733552	0	20	-1.0	-44.74	230.42	-0.51	-45.25
COC(=O)C1CCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733553	0	33	-1.0	-41.39	296.90	1.75	-39.64
CC1CC(C(=O)[N-]S(=O)(=O)C(F)F)CCC1=O	REAL250004733554	0	29	-1.0	-40.61	261.21	0.67	-39.94
O=C([N-]S(=O)(=O)C(F)F)C1=NN(C(F)F)C=C1	REAL250004733555	0	21	-1.0	-44.14	234.88	-1.18	-45.32
C=CCCOCCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733556	0	34	-1.0	-39.90	312.91	1.51	-38.39
CCC(C)N1N=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1C	REAL250004733557	0	33	-1.0	-51.34	301.32	1.30	-50.04
O=C([N-]S(=O)(=O)C(F)F)C(F)CC1=CC=CC=C1	REAL250004733558	0	27	-1.0	-40.48	267.97	2.37	-38.11
COCCCC(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733559	0	30	-1.0	-40.28	273.91	-0.31	-40.59
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CC2=C[NH+]=CN21	REAL250004733560	0	28	0.0	-54.93	267.97	3.02	-51.91
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CC2=CN=CN21	REAL250004733560	1	27	-1.0	-39.72	258.60	2.66	-37.06
CN1N=NN=C1SCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733561	0	23	-1.0	-38.85	253.30	-1.86	-40.71
O=C(CN1CCC2=CC=CC=C21)[N-]S(=O)(=O)C(F)F	REAL250004733562	0	30	-1.0	-43.24	278.12	1.02	-42.22
CN(CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733563	0	29	-1.0	-42.38	270.89	1.80	-40.58
CSC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=N1	REAL250004733564	0	24	-1.0	-42.20	256.36	0.35	-41.85
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1CC	REAL250004733565	0	33	-1.0	-45.60	294.60	3.52	-42.08
CC1=CC(CCC(=O)[N-]S(=O)(=O)C(F)F)=CC(C)=C1	REAL250004733566	0	33	-1.0	-40.92	304.30	3.68	-37.24
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733567	0	35	-1.0	-40.56	297.84	2.71	-37.85
O=C(CCCC(F)(F)F)[N-]S(=O)(=O)C(F)F	REAL250004733568	0	23	-1.0	-40.86	241.20	0.50	-40.36
CCCC(=CC(=O)[N-]S(=O)(=O)C(F)F)CCC	REAL250004733569	0	33	-1.0	-41.52	292.84	2.84	-38.68
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=NC=CN=C2C=C1	REAL250004733570	0	25	-1.0	-46.76	253.75	-0.59	-47.35
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733571	0	29	-1.0	-42.17	263.89	0.72	-41.45
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2N=S=NC2=C1	REAL250004733572	0	22	-1.0	-42.29	241.83	-0.69	-42.98
O=C(C=C1CCSCC1)[N-]S(=O)(=O)C(F)F	REAL250004733573	0	26	-1.0	-39.77	250.95	1.24	-38.53
CSC(C)CCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733574	0	27	-1.0	-40.91	262.55	1.11	-39.80
COC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1C	REAL250004733575	0	31	-1.0	-43.66	291.21	1.87	-41.79
CC1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C)=N1	REAL250004733576	0	25	-1.0	-37.88	245.92	-0.49	-38.37
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733577	0	23	-1.0	-42.38	234.79	-3.11	-45.49
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733578	0	30	-1.0	-42.23	274.18	2.58	-39.65
N#CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733579	0	28	-1.0	-40.12	276.65	2.43	-37.69
C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733580	0	28	-1.0	-54.01	275.81	0.96	-53.05
N#CCC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733581	0	28	-1.0	-42.46	275.19	2.74	-39.72
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733582	0	27	-1.0	-45.26	261.73	-0.05	-45.31
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=NN1C(C)C	REAL250004733583	0	30	-1.0	-44.52	280.05	0.67	-43.85
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733584	0	17	-1.0	-34.75	211.90	-0.27	-35.02
CC1=CC(C=CC(=O)[N-]S(=O)(=O)C(F)F)=CC(C)=C1	REAL250004733585	0	31	-1.0	-43.42	292.82	3.38	-40.04
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733586	0	28	-1.0	-51.66	270.95	-1.18	-52.84
COC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=C1Cl	REAL250004733587	0	25	-1.0	-40.12	263.20	0.81	-39.31
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)C(F)F	REAL250004733588	0	26	-1.0	-40.35	256.31	0.57	-39.78
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=NC=CC=C12	REAL250004733589	0	26	-1.0	-44.30	253.46	1.26	-43.04
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CC=CN=C2C=C1	REAL250004733590	0	26	-1.0	-44.43	258.82	1.34	-43.09
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733591	0	29	-1.0	-47.20	274.02	1.46	-45.74
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1F	REAL250004733592	0	25	-1.0	-51.70	251.55	0.33	-51.37
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733593	0	33	-1.0	-41.86	276.22	1.99	-39.87
O=C([N-]S(=O)(=O)C(F)F)C1=CN2C(=O)NN=C2C=C1	REAL250004733594	0	24	-1.0	-42.26	249.95	-0.67	-42.93
O=C([N-]S(=O)(=O)C(F)F)C1CCC2CCCCC2C1	REAL250004733595	0	37	-1.0	-41.42	304.05	3.44	-37.98
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(Cl)C(F)=C1	REAL250004733596	0	21	-1.0	-37.41	240.28	1.53	-35.88
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CN=CN2C=C1	REAL250004733597	0	24	-1.0	-44.94	244.97	2.36	-42.58
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=C[NH+]=CN2C=C1	REAL250004733597	1	25	0.0	-59.30	248.40	2.86	-56.44
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733598	0	25	-1.0	-38.19	250.13	-3.44	-41.63
CC(C)(C)SCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733599	0	33	-1.0	-41.77	302.64	2.55	-39.22
O=C([N-]S(=O)(=O)C(F)F)C1=CC=NC2=CC=CC=C21	REAL250004733600	0	26	-1.0	-43.65	253.84	1.26	-42.39
O=C([N-]S(=O)(=O)C(F)F)C1=CN=CC2=CC=CC=C21	REAL250004733601	0	26	-1.0	-48.19	254.39	1.40	-46.79
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)C(F)F	REAL250004733602	0	26	-1.0	-39.56	256.36	0.59	-38.97
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)C(F)F)=CC2=N1	REAL250004733603	0	26	-1.0	-45.83	263.64	0.05	-45.78
C=C(C)C(CC(=O)[N-]S(=O)(=O)C(F)F)OCC	REAL250004733604	0	31	-1.0	-42.33	287.72	1.25	-41.08
O=C([N-]S(=O)(=O)C(F)F)C(C1=CC=CC=C1)C1CC1	REAL250004733605	0	31	-1.0	-42.58	289.49	3.58	-39.00
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=C(F)C=CC=C1F	REAL250004733606	0	27	-1.0	-45.28	264.35	2.05	-43.23
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733607	0	32	-1.0	-40.82	266.53	1.49	-39.33
CC1=C(CCC(=O)[N-]S(=O)(=O)C(F)F)C=NN1C	REAL250004733608	0	30	-1.0	-43.00	281.76	0.54	-42.46
COC1CCC(CC(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733609	0	34	-1.0	-41.29	290.30	0.94	-40.35
CC1CC(C(=O)[N-]S(=O)(=O)C(F)F)CCO1	REAL250004733610	0	28	-1.0	-41.39	254.48	-0.54	-41.93
CC1=C(C=CC(=O)[N-]S(=O)(=O)C(F)F)C=NN1C	REAL250004733611	0	28	-1.0	-46.87	271.83	0.34	-46.53
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CN=C21	REAL250004733612	0	26	-1.0	-48.30	261.08	1.46	-46.84
CCC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=C(F)C=C1	REAL250004733613	0	30	-1.0	-39.51	282.99	2.80	-36.71
CCC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCC(C)CC1	REAL250004733614	0	39	-1.0	-41.26	313.59	4.13	-37.13
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733615	0	28	-1.0	-44.06	276.05	1.85	-42.21
CCSC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=N1	REAL250004733616	0	27	-1.0	-42.31	277.83	1.22	-41.09
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=N1	REAL250004733617	0	28	-1.0	-43.52	267.94	0.79	-42.73
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2N=CNC2=N1	REAL250004733618	0	23	-1.0	-48.41	239.12	-0.26	-48.67
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2N=CN=C2N1	REAL250004733618	1	23	-1.0	-37.70	238.12	-0.05	-37.75
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=NNN=C2N=C1	REAL250004733619	0	22	-1.0	-39.32	232.60	-2.47	-41.79
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004733620	0	27	-1.0	-43.48	271.73	2.05	-41.43
COC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733621	0	26	-1.0	-43.12	267.62	-0.18	-43.30
O=C(CCC(=O)C1=CC=CN=C1)[N-]S(=O)(=O)C(F)F	REAL250004733622	0	28	-1.0	-41.62	276.71	0.42	-41.20
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C1	REAL250004733623	0	28	-1.0	-48.71	265.07	-0.56	-49.27
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C1C	REAL250004733624	0	28	-1.0	-45.20	263.45	-1.09	-46.29
O=C([N-]S(=O)(=O)C(F)F)C1CC12CCOC2	REAL250004733625	0	26	-1.0	-43.98	246.57	-0.84	-44.82
O=C([N-]S(=O)(=O)C(F)F)C1=C2SC=CC2=CC=C1	REAL250004733626	0	24	-1.0	-48.32	252.18	2.31	-46.01
CCC1CCCCC1OCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733627	0	37	-1.0	-43.85	314.41	2.74	-41.11
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733628	0	30	-1.0	-41.36	282.97	2.99	-38.37
COC(=O)C1(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733629	0	24	-1.0	-40.49	243.14	0.28	-40.21
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)OC(C2CC2)=N1	REAL250004733630	0	27	-1.0	-42.65	266.26	-1.52	-44.17
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733631	0	35	-1.0	-41.15	295.47	2.32	-38.83
CN1N=NC2=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C21	REAL250004733632	0	26	-1.0	-40.94	260.73	-0.45	-41.39
CC1(C)CC(CC(=O)[N-]S(=O)(=O)C(F)F)CCO1	REAL250004733633	0	34	-1.0	-39.89	285.74	0.55	-39.34
CC(C)C(C(=O)[N-]S(=O)(=O)C(F)F)[NH+]1CCCCC1	REAL250004733634	0	39	0.0	-32.49	302.02	3.37	-29.12
CC(C)C(C(=O)[N-]S(=O)(=O)C(F)F)N1CCCCC1	REAL250004733634	1	38	-1.0	-42.31	304.80	1.57	-40.74
CC1=CC(Cl)=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1C	REAL250004733635	0	27	-1.0	-45.05	269.27	2.65	-42.40
CC(C)C1CC(CC(=O)[N-]S(=O)(=O)C(F)F)CCO1	REAL250004733636	0	37	-1.0	-39.12	302.10	1.37	-37.75
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CO1	REAL250004733637	0	22	-1.0	-47.18	238.60	-4.29	-51.47
N#CC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C(F)F)C2	REAL250004733638	0	29	-1.0	-47.27	275.15	1.99	-45.28
CCC1CC(CC(=O)[N-]S(=O)(=O)C(F)F)CCO1	REAL250004733639	0	34	-1.0	-39.57	292.95	0.99	-38.58
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2C=CNC2=N1	REAL250004733640	0	24	-1.0	-50.10	244.77	0.13	-49.97
O=C([N-]S(=O)(=O)C(F)F)C1=CC(=O)NC(Cl)=C1	REAL250004733641	0	21	-1.0	-40.38	239.45	-1.73	-42.11
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733642	0	20	-1.0	-37.72	219.80	-0.90	-38.62
COC(=O)C1=NOC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733643	0	23	-1.0	-36.31	251.59	-1.10	-37.41
CCC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=NN1C	REAL250004733644	0	27	-1.0	-50.54	262.93	-0.15	-50.69
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=NC=CN=C2N=C1	REAL250004733645	0	24	-1.0	-46.09	248.87	-1.54	-47.63
CN1CCOCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733646	0	27	-1.0	-40.63	246.75	-3.75	-44.38
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CN2C(=O)NN=C12	REAL250004733647	0	24	-1.0	-45.52	249.30	-0.54	-46.06
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCOC1	REAL250004733648	0	28	-1.0	-44.62	248.30	-0.79	-45.41
C#CCCCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733649	0	28	-1.0	-42.06	271.84	2.19	-39.87
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733650	0	33	-1.0	-41.52	276.89	2.08	-39.44
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733651	0	30	-1.0	-41.48	264.31	1.59	-39.89
CCCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733652	0	27	-1.0	-43.49	265.13	0.29	-43.20
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CN=C1C1CC1	REAL250004733653	0	27	-1.0	-43.15	259.69	1.46	-41.69
C[C@H](C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733654	0	27	-1.0	-42.12	257.01	2.07	-40.05
C[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733655	0	27	-1.0	-42.07	257.01	2.07	-40.00
CCC1CC(C(=O)[N-]S(=O)(=O)C(F)F)CCO1	REAL250004733656	0	31	-1.0	-41.18	275.26	0.29	-40.89
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733657	0	30	-1.0	-43.22	280.49	1.10	-42.12
CC(C)OCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733658	0	30	-1.0	-41.91	277.37	0.11	-41.80
CC1=NN(C(C)(C)C)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733659	0	33	-1.0	-45.26	300.11	1.23	-44.03
COCCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C)=N1	REAL250004733660	0	31	-1.0	-43.38	295.44	-0.86	-44.24
O=C([N-]S(=O)(=O)C(F)F)C1=NN2CCCOC2=C1	REAL250004733661	0	26	-1.0	-48.94	254.73	-2.31	-51.25
O=C([N-]S(=O)(=O)C(F)F)C1CC2=CC=CC=C2C1	REAL250004733662	0	28	-1.0	-41.30	262.41	2.61	-38.69
COC1(CC(=O)[N-]S(=O)(=O)C(F)F)CCC1	REAL250004733663	0	28	-1.0	-43.73	253.29	-0.46	-44.19
CC1OCCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733664	0	28	-1.0	-38.95	250.11	-0.61	-39.56
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733665	0	31	-1.0	-49.52	275.79	0.75	-48.77
CCN1C=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733666	0	26	-1.0	-56.12	266.66	0.88	-55.24
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(C2CCC2)C=C1	REAL250004733667	0	31	-1.0	-43.96	283.42	3.56	-40.40
O=C([N-]S(=O)(=O)C(F)F)C1=CC(Cl)=CS1	REAL250004733668	0	18	-1.0	-40.30	225.76	0.41	-39.89
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)C(F)F	REAL250004733669	0	25	-1.0	-40.92	250.64	0.38	-40.54
CC1=CN2C=CN=C(C(=O)[N-]S(=O)(=O)C(F)F)C2=N1	REAL250004733670	0	26	-1.0	-58.41	262.03	0.38	-58.03
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCCC1	REAL250004733671	0	30	-1.0	-42.14	255.61	1.41	-40.73
O=C([N-]S(=O)(=O)C(F)F)C1=CSC(Cl)=C1	REAL250004733672	0	18	-1.0	-41.04	225.90	0.46	-40.58
COC1CCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733673	0	31	-1.0	-44.91	268.16	-0.09	-45.00
CC1C(=O)CCC(C(=O)[N-]S(=O)(=O)C(F)F)C1(C)C	REAL250004733674	0	35	-1.0	-40.95	287.97	1.35	-39.60
CCN1C=C(CC(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733675	0	27	-1.0	-43.91	264.43	0.20	-43.71
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733676	0	27	-1.0	-43.66	262.27	0.05	-43.61
NC(=O)C1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733677	0	31	-1.0	-43.53	271.45	-2.43	-45.96
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733678	0	30	-1.0	-41.99	275.82	2.70	-39.29
O=C([N-]S(=O)(=O)C(F)F)C1=NOC2=C1CCCCC2	REAL250004733679	0	30	-1.0	-46.77	269.31	1.28	-45.49
CC(=O)[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C(F)F)C1(C)C	REAL250004733680	0	32	-1.0	-50.00	273.28	1.83	-48.17
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733681	0	28	-1.0	-49.98	266.42	2.03	-47.95
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)C(F)F	REAL250004733682	0	23	-1.0	-44.67	235.13	-0.05	-44.72
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CC=CC(F)=C2O1	REAL250004733683	0	24	-1.0	-46.07	253.61	1.31	-44.76
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733684	0	25	-1.0	-42.37	248.10	-1.64	-44.01
COCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733685	0	28	-1.0	-40.15	272.12	-0.98	-41.13
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733686	0	31	-1.0	-43.97	276.78	0.11	-43.86
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733687	0	33	-1.0	-41.23	281.31	2.37	-38.86
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733688	0	30	-1.0	-41.55	258.95	1.59	-39.96
COCCN1C=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733689	0	28	-1.0	-48.84	276.55	-1.47	-50.31
COC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=NN1C	REAL250004733690	0	25	-1.0	-48.09	245.30	-3.03	-51.12
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733691	0	24	-1.0	-40.57	238.45	-0.02	-40.59
CN1N=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733692	0	23	-1.0	-35.69	247.13	0.81	-34.88
O=C([N-]S(=O)(=O)C(F)F)C1=CCCCCC1	REAL250004733693	0	28	-1.0	-43.89	248.65	1.76	-42.13
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C(F)F	REAL250004733694	0	23	-1.0	-40.48	236.28	-1.70	-42.18
CCCCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C)=N1	REAL250004733695	0	33	-1.0	-44.39	304.76	1.63	-42.76
CN1N=C2C=CC=CC2=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733696	0	27	-1.0	-44.52	261.65	1.36	-43.16
CN1CCC(C(=O)[N-]S(=O)(=O)C(F)F)C1=O	REAL250004733697	0	25	-1.0	-48.63	242.07	-1.48	-50.11
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733698	0	30	-1.0	-42.28	258.77	1.43	-40.85
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733699	0	31	-1.0	-45.79	268.57	0.96	-44.83
O=C([N-]S(=O)(=O)C(F)F)C1=C2C=NC=CN2N=C1	REAL250004733700	0	23	-1.0	-45.16	239.57	-1.20	-46.36
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)OC(CC2CC2)=N1	REAL250004733701	0	30	-1.0	-41.88	287.89	-0.80	-42.68
CCOC1CC(CC(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733702	0	31	-1.0	-44.48	283.21	0.57	-43.91
O=C([N-]S(=O)(=O)C(F)F)C1=NNC2=C1CCCCC2	REAL250004733703	0	31	-1.0	-49.76	273.06	0.10	-49.66
O=C([N-]S(=O)(=O)C(F)F)C1=C2CCCCCC2=NN1	REAL250004733703	1	31	-1.0	-41.13	273.08	0.08	-41.05
CC(=O)[C@@H]1C[C@H](CC(=O)[N-]S(=O)(=O)C(F)F)C1(C)C	REAL250004733704	0	35	-1.0	-41.32	302.97	2.15	-39.17
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CNC(=O)C1	REAL250004733705	0	25	-1.0	-38.67	240.49	-3.39	-42.06
C=CCC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733706	0	31	-1.0	-41.39	286.52	3.88	-37.51
COC1=NC=C(C=CC(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733707	0	27	-1.0	-42.22	271.92	-3.22	-45.44
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733708	0	27	-1.0	-39.39	261.74	-0.11	-39.50
CCC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CO1	REAL250004733709	0	23	-1.0	-44.96	238.43	-3.11	-48.07
CCOC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CO1	REAL250004733710	0	24	-1.0	-43.89	249.74	-4.70	-48.59
O=C([N-]S(=O)(=O)C(F)F)C1CCCCS1(=O)=O	REAL250004733711	0	27	-1.0	-56.26	261.79	-2.81	-59.07
C[C@H](OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733712	0	31	-1.0	-45.30	294.78	2.53	-42.77
O=C([N-]S(=O)(=O)C(F)F)C1=CC(=O)NC(C2CC2)=C1	REAL250004733713	0	28	-1.0	-46.30	272.35	0.11	-46.19
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC(Cl)=N1	REAL250004733714	0	23	-1.0	-38.11	251.35	0.23	-37.88
O=C(CC1C=CCCC1)[N-]S(=O)(=O)C(F)F	REAL250004733715	0	28	-1.0	-41.98	252.23	1.69	-40.29
CC1CCCC1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733716	0	30	-1.0	-40.86	257.66	1.58	-39.28
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004733717	0	27	-1.0	-41.90	257.01	2.07	-39.83
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733718	0	26	-1.0	-40.99	262.38	-3.39	-44.38
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1Cl	REAL250004733719	0	22	-1.0	-38.21	253.88	1.77	-36.44
CCC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CN(C)C1=O	REAL250004733720	0	30	-1.0	-40.16	284.35	1.19	-38.97
O=C(CC1CC1(Cl)Cl)[N-]S(=O)(=O)C(F)F	REAL250004733721	0	21	-1.0	-40.27	242.46	1.12	-39.15
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733722	0	26	-1.0	-48.16	256.65	0.34	-47.82
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=C(C=N1)CCCC2	REAL250004733723	0	30	-1.0	-47.68	276.28	1.54	-46.14
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733724	0	25	-1.0	-41.35	252.14	1.81	-39.54
O=C([N-]S(=O)(=O)C(F)F)C1CCCC(F)(F)C1	REAL250004733725	0	27	-1.0	-40.12	253.37	1.23	-38.89
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1C#N	REAL250004733726	0	25	-1.0	-42.96	257.67	1.86	-41.10
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CN=C21	REAL250004733727	0	25	-1.0	-53.16	255.69	-1.23	-54.39
CCOCC1(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733728	0	28	-1.0	-45.06	263.01	0.76	-44.30
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733729	0	28	-1.0	-45.77	251.62	0.73	-45.04
O=C(COC1=CSC=C1)[N-]S(=O)(=O)C(F)F	REAL250004733730	0	22	-1.0	-42.87	239.82	0.31	-42.56
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733731	0	33	-1.0	-40.89	270.23	2.07	-38.82
O=C([N-]S(=O)(=O)C(F)F)C1CC1C1=CC=CC(F)=C1	REAL250004733732	0	28	-1.0	-44.25	266.39	2.82	-41.43
O=C([N-]S(=O)(=O)C(F)F)C1(C(F)F)CCCCC1	REAL250004733733	0	30	-1.0	-39.46	266.02	1.59	-37.87
O=C([N-]S(=O)(=O)C(F)F)C1CC[NH+](C2CC2)CC1	REAL250004733734	0	34	0.0	-50.64	290.44	2.33	-48.31
O=C(CC1=CC=C(Cl)S1)[N-]S(=O)(=O)C(F)F	REAL250004733735	0	21	-1.0	-38.50	247.35	1.28	-37.22
CC1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C2CC2)=N1	REAL250004733736	0	29	-1.0	-39.63	276.68	1.19	-38.44
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733737	0	24	-1.0	-41.25	247.58	2.02	-39.23
O=C([N-]S(=O)(=O)C(F)F)C1CCCOCC1	REAL250004733738	0	28	-1.0	-41.30	245.85	-0.64	-41.94
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733739	0	23	-1.0	-47.32	244.52	-0.75	-48.07
CN1C=C2C(=N1)CCCC2C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733740	0	31	-1.0	-43.38	280.03	1.19	-42.19
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C(C#N)O1	REAL250004733741	0	22	-1.0	-36.44	239.15	0.16	-36.28
O=C(CC1CCC(F)(F)C1)[N-]S(=O)(=O)C(F)F	REAL250004733742	0	27	-1.0	-38.34	256.46	1.36	-36.98
O=C(CCCC1CCOCC1)[N-]S(=O)(=O)C(F)F	REAL250004733743	0	34	-1.0	-40.55	294.90	0.91	-39.64
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC(C2CCC2)=C1	REAL250004733744	0	31	-1.0	-45.48	283.43	3.54	-41.94
CSC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733745	0	25	-1.0	-44.31	263.47	2.07	-42.24
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=C1C	REAL250004733746	0	29	-1.0	-40.95	275.21	2.08	-38.87
O=C([N-]S(=O)(=O)C(F)F)C1=CC=NN1CC(F)F	REAL250004733747	0	24	-1.0	-37.48	251.59	0.23	-37.25
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC(C2CC2)=N1	REAL250004733748	0	27	-1.0	-42.34	272.69	0.82	-41.52
O=C([N-]S(=O)(=O)C(F)F)C1CCC(F)(F)C1	REAL250004733749	0	24	-1.0	-38.72	236.94	0.62	-38.10
CC1=NC(CC(=O)[N-]S(=O)(=O)C(F)F)=C(C)S1	REAL250004733750	0	26	-1.0	-44.99	266.34	-0.05	-45.04
CC1=CSC(CCC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733751	0	26	-1.0	-40.91	268.07	0.06	-40.85
CC(=O)N[C@H](CC1CCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733752	0	34	-1.0	-51.82	298.71	0.93	-50.89
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CC=NC=C2N=C1	REAL250004733753	0	25	-1.0	-39.51	253.92	-0.43	-39.94
CC(C)C(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CN=C1	REAL250004733754	0	32	-1.0	-43.42	286.52	2.05	-41.37
CCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CO1	REAL250004733755	0	24	-1.0	-43.87	239.93	0.40	-43.47
CC1C(C(=O)[N-]S(=O)(=O)C(F)F)C1C1=CC=CC=C1	REAL250004733756	0	31	-1.0	-43.03	283.92	3.37	-39.66
CC(C)(CC(=O)[N-]S(=O)(=O)C(F)F)C(F)(F)F	REAL250004733757	0	26	-1.0	-33.86	248.22	0.61	-33.25
COC(=O)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733758	0	33	-1.0	-41.67	296.89	1.75	-39.92
CCSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733759	0	26	-1.0	-47.02	268.25	-0.74	-47.76
O=C([N-]S(=O)(=O)C(F)F)C1=NN(CC(F)F)C=C1	REAL250004733760	0	24	-1.0	-48.88	255.84	-0.23	-49.11
CC(C(=O)[N-]S(=O)(=O)C(F)F)N(C)CC(F)(F)F	REAL250004733761	0	28	-1.0	-42.79	263.57	-1.32	-44.11
O=C(CC1CCCOC1)[N-]S(=O)(=O)C(F)F	REAL250004733762	0	28	-1.0	-42.07	250.91	-0.58	-42.65
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)C(F)F	REAL250004733763	0	25	-1.0	-41.73	250.46	-1.28	-43.01
CN1N=CC2=C1CC(C(=O)[N-]S(=O)(=O)C(F)F)CC2	REAL250004733764	0	31	-1.0	-40.86	282.15	0.92	-39.94
O=C([N-]S(=O)(=O)C(F)F)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004733765	0	28	-1.0	-40.85	274.41	2.98	-37.87
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CN1C	REAL250004733766	0	25	-1.0	-49.34	242.07	0.92	-48.42
CC1=NC2=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=C2O1	REAL250004733767	0	26	-1.0	-46.67	261.29	-1.37	-48.04
CC1=NC2=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CC=C2O1	REAL250004733768	0	26	-1.0	-55.60	260.89	-1.16	-56.76
CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1CCOCC1	REAL250004733769	0	34	-1.0	-42.76	279.11	0.18	-42.58
CC1COCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733770	0	28	-1.0	-39.07	243.09	-0.90	-39.97
O=C([N-]S(=O)(=O)C(F)F)C1CC2CCCC(C2)C1	REAL250004733771	0	34	-1.0	-42.23	276.61	2.49	-39.74
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=NS1	REAL250004733772	0	20	-1.0	-45.34	224.64	-0.88	-46.22
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CO1	REAL250004733773	0	27	-1.0	-44.57	259.93	1.03	-43.54
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733774	0	26	-1.0	-42.16	255.61	0.59	-41.57
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733775	0	29	-1.0	-46.69	268.79	1.34	-45.35
O=C([N-]S(=O)(=O)C(F)F)C1=COC(C2CC2)=N1	REAL250004733776	0	24	-1.0	-45.35	248.41	-2.30	-47.65
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733777	0	23	-1.0	-39.28	246.09	-0.46	-39.74
O=C([N-]S(=O)(=O)C(F)F)C1CC(=O)C2=CC=CC=C21	REAL250004733778	0	27	-1.0	-41.61	264.87	1.66	-39.95
O=C([N-]S(=O)(=O)C(F)F)C1CCC(=O)C2=CC=CN21	REAL250004733779	0	28	-1.0	-38.11	264.67	1.38	-36.73
O=C(CCOCC(F)F)[N-]S(=O)(=O)C(F)F	REAL250004733780	0	24	-1.0	-41.13	248.61	-1.08	-42.21
O=C([N-]S(=O)(=O)C(F)F)C(F)CC1CCCCC1	REAL250004733781	0	33	-1.0	-39.55	286.62	2.51	-37.04
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733782	0	29	-1.0	-38.40	266.91	0.86	-37.54
COC1CCCC(CC(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733783	0	34	-1.0	-44.21	290.30	0.94	-43.27
O=C([N-]S(=O)(=O)C(F)F)C1CC2=CC=C(F)C=C21	REAL250004733784	0	25	-1.0	-40.93	251.76	2.17	-38.76
CC(C)(CC(=O)[N-]S(=O)(=O)C(F)F)C1CCCCC1	REAL250004733785	0	39	-1.0	-38.73	302.67	3.08	-35.65
O=C(CC1OCCCO1)[N-]S(=O)(=O)C(F)F	REAL250004733786	0	26	-1.0	-42.44	245.40	-1.10	-43.54
CC(C)CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733787	0	33	-1.0	-44.15	291.80	3.52	-40.63
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=N1	REAL250004733788	0	23	-1.0	-41.37	234.48	-0.20	-41.57
CCOC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733789	0	30	-1.0	-49.25	286.17	0.30	-48.95
CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C(F)F	REAL250004733790	0	23	-1.0	-38.22	230.12	-0.04	-38.26
O=C(CC1=CC=CC(C(F)F)=C1)[N-]S(=O)(=O)C(F)F	REAL250004733791	0	27	-1.0	-44.60	274.25	2.48	-42.12
CC(C)(C)N1C=C(C(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004733792	0	29	-1.0	-45.47	277.25	-0.88	-46.35
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C(C)C=C1Cl	REAL250004733793	0	27	-1.0	-39.30	269.14	2.68	-36.62
CC1CCC(OCC(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733794	0	34	-1.0	-44.67	295.31	2.14	-42.53
CN1N=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1C#N	REAL250004733795	0	22	-1.0	-43.10	240.47	-1.25	-44.35
COC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC1	REAL250004733796	0	28	-1.0	-41.53	249.70	-0.62	-42.15
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733797	0	26	-1.0	-48.43	258.77	1.78	-46.65
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733798	0	27	-1.0	-53.07	262.50	0.10	-52.97
CN1C=C(C(=O)CCC(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733799	0	29	-1.0	-43.82	286.71	0.04	-43.78
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733800	0	30	-1.0	-43.59	265.81	0.43	-43.16
NC(=O)C1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733801	0	28	-1.0	-44.97	274.63	-1.67	-46.64
CC1=CC=CC(Cl)=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733802	0	27	-1.0	-42.54	271.14	2.50	-40.04
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(F)F)=C1Cl	REAL250004733803	0	27	-1.0	-42.34	273.05	2.57	-39.77
CC(C)(C)OC(=O)CCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733804	0	32	-1.0	-38.91	290.45	1.38	-37.53
CCOC(=O)C1(CC(=O)[N-]S(=O)(=O)C(F)F)CCC1	REAL250004733805	0	33	-1.0	-47.37	298.74	1.95	-45.42
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733806	0	23	-1.0	-40.54	240.57	-4.31	-44.85
O=C([N-]S(=O)(=O)C(F)F)C1=C(Cl)OC=C1	REAL250004733807	0	18	-1.0	-42.83	215.12	-0.58	-43.41
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(Cl)=C1	REAL250004733808	0	24	-1.0	-44.62	251.63	2.10	-42.52
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)N=C1	REAL250004733809	0	27	-1.0	-46.33	263.13	-0.81	-47.14
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733810	0	33	0.0	-61.13	296.06	2.87	-58.26
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2OC(=O)NC2=C1	REAL250004733811	0	24	-1.0	-39.70	249.47	-1.52	-41.22
CCOC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC1	REAL250004733812	0	31	-1.0	-42.00	271.52	0.33	-41.67
NC(=O)CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CO1	REAL250004733813	0	25	-1.0	-50.67	256.20	-3.54	-54.21
CC[C@H](C)[C@H](NC(C)=O)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733814	0	33	-1.0	-51.55	287.08	0.54	-51.01
O=C([N-]S(=O)(=O)C(F)F)C1=C2CCCC2=CO1	REAL250004733815	0	25	-1.0	-47.04	245.52	0.79	-46.25
O=C([N-]S(=O)(=O)C(F)F)C1=C2CCOCC2=CO1	REAL250004733816	0	26	-1.0	-46.13	252.05	-1.11	-47.24
CCC1OCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733817	0	28	-1.0	-41.87	251.59	-0.66	-42.53
CC1=CN=C(COCC(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733818	0	27	-1.0	-49.21	271.97	-2.63	-51.84
COCC1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004733819	0	24	-1.0	-42.70	259.46	-2.22	-44.92
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733820	0	25	-1.0	-42.36	239.63	-1.46	-43.82
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C(C(C)C)O1	REAL250004733821	0	29	-1.0	-45.10	278.82	-1.70	-46.80
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733822	0	35	-1.0	-39.91	299.80	2.58	-37.33
O=C(C=CC1=CC=C(F)C(F)=C1)[N-]S(=O)(=O)C(F)F	REAL250004733823	0	25	-1.0	-40.60	262.70	2.18	-38.42
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733824	0	33	-1.0	-42.05	291.40	0.50	-41.55
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004733825	0	21	-1.0	-44.36	230.73	0.65	-43.71
CC(C)OC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733826	0	30	-1.0	-49.42	284.71	0.61	-48.81
CC1=COC(C(=O)[N-]S(=O)(=O)C(F)F)=C1C	REAL250004733827	0	24	-1.0	-44.72	239.36	0.18	-44.54
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004733828	0	28	-1.0	-42.76	267.99	2.91	-39.85
O=C([N-]S(=O)(=O)C(F)F)C(C1CCC1)C1CCC1	REAL250004733829	0	34	-1.0	-41.57	290.86	3.50	-38.07
O=C([N-]S(=O)(=O)C(F)F)C1=C(Cl)C=CS1	REAL250004733830	0	18	-1.0	-43.12	222.60	0.38	-42.74
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C(C(C)C)O1	REAL250004733831	0	30	-1.0	-43.42	284.22	1.90	-41.52
O=C(CC1=COC2=CC=CC=C12)[N-]S(=O)(=O)C(F)F	REAL250004733832	0	27	-1.0	-44.70	268.01	1.91	-42.79
CN1N=CC=C1COCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733833	0	28	-1.0	-46.88	275.40	-0.49	-47.37
COCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC1	REAL250004733834	0	28	-1.0	-44.76	256.61	-0.02	-44.78
CCCC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CO1	REAL250004733835	0	26	-1.0	-44.41	259.93	-2.34	-46.75
O=C([N-]S(=O)(=O)C(F)F)C1=COC(CC2CC2)=N1	REAL250004733836	0	27	-1.0	-44.55	270.04	-1.57	-46.12
O=C([N-]S(=O)(=O)C(F)F)C1=CN2C=[NH+]C=C2C=C1	REAL250004733837	0	25	0.0	-52.33	248.14	2.86	-49.47
O=C([N-]S(=O)(=O)C(F)F)C1=CN2C=NC=C2C=C1	REAL250004733837	1	24	-1.0	-40.53	244.72	2.35	-38.18
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733838	0	24	-1.0	-45.58	244.30	0.31	-45.27
O=C([N-]S(=O)(=O)C(F)F)C1=CC=NC2=CC=NC=C21	REAL250004733839	0	25	-1.0	-42.66	248.87	-0.53	-43.19
COCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC=N1	REAL250004733840	0	24	-1.0	-43.96	254.52	-2.36	-46.32
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2C=CCCC2=C1	REAL250004733841	0	29	-1.0	-45.57	272.82	3.35	-42.22
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(F)F)OC=C1	REAL250004733842	0	27	-1.0	-45.90	258.92	0.84	-45.06
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733843	0	27	-1.0	-39.03	260.28	0.81	-38.22
CC1(CC(=O)[N-]S(=O)(=O)C(F)F)CC1(Cl)Cl	REAL250004733844	0	24	-1.0	-40.50	261.29	1.55	-38.95
COCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733845	0	28	-1.0	-47.90	273.90	-1.73	-49.63
CN1N=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1Cl	REAL250004733846	0	21	-1.0	-44.49	237.56	-1.02	-45.51
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CC=NC=C2S1	REAL250004733847	0	23	-1.0	-41.29	250.67	0.53	-40.76
CC1(C=CC(=O)[N-]S(=O)(=O)C(F)F)CCOCC1	REAL250004733848	0	32	-1.0	-42.99	277.71	0.23	-42.76
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)C(Cl)=N1	REAL250004733849	0	26	-1.0	-43.89	270.63	0.72	-43.17
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=NC=C1C(N)=O	REAL250004733850	0	27	-1.0	-45.65	264.53	-3.48	-49.13
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC=CCC1	REAL250004733851	0	28	-1.0	-41.35	250.45	1.36	-39.99
CC1CC2=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C2O1	REAL250004733852	0	29	-1.0	-53.16	273.58	2.41	-50.75
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C(C)C)=N1	REAL250004733853	0	32	-1.0	-43.60	293.71	1.60	-42.00
O=C([N-]S(=O)(=O)C(F)F)C1=CN(CC2CC2)N=N1	REAL250004733854	0	27	-1.0	-45.36	269.98	-0.41	-45.77
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CC=CN=C2S1	REAL250004733855	0	23	-1.0	-45.26	250.67	0.41	-44.85
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CC=NC=C2C=C1	REAL250004733856	0	26	-1.0	-43.86	258.70	1.45	-42.41
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C2=C1CCC2	REAL250004733857	0	31	-1.0	-47.13	280.56	3.44	-43.69
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CS1	REAL250004733858	0	21	-1.0	-42.99	227.01	0.58	-42.41
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=NN1C(C)C	REAL250004733859	0	30	-1.0	-51.58	283.09	0.66	-50.92
CN1N=CC(CCC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733860	0	26	-1.0	-41.90	258.34	-1.49	-43.39
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733861	0	26	-1.0	-35.43	250.55	1.46	-33.97
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C(F)F	REAL250004733862	0	28	-1.0	-40.40	251.68	1.85	-38.55
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733863	0	27	-1.0	-44.15	266.91	2.25	-41.90
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733864	0	29	-1.0	-40.45	277.78	1.22	-39.23
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)C(F)F	REAL250004733865	0	25	-1.0	-38.90	251.11	0.36	-38.54
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)OC(C(C)C)=N1	REAL250004733866	0	29	-1.0	-42.07	277.10	-1.75	-43.82
CC(F)(F)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004733867	0	27	-1.0	-41.58	270.87	2.50	-39.08
CC(C)CC(CC(C)C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733868	0	38	-1.0	-40.49	311.50	3.75	-36.74
O=C(CCCC(=O)C1CC1)[N-]S(=O)(=O)C(F)F	REAL250004733869	0	29	-1.0	-48.81	277.38	1.62	-47.19
CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1CCC1	REAL250004733870	0	30	-1.0	-42.62	259.13	1.46	-41.16
O=C([N-]S(=O)(=O)C(F)F)C1CC12CCSCC2	REAL250004733871	0	29	-1.0	-40.23	266.25	2.07	-38.16
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC=N1	REAL250004733872	0	26	-1.0	-42.08	262.16	-0.07	-42.15
CC1=NC2=CC=NN2C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733873	0	26	-1.0	-39.52	256.17	1.16	-38.36
O=C(CSC(F)F)[N-]S(=O)(=O)C(F)F	REAL250004733874	0	18	-1.0	-39.66	216.28	-0.60	-40.26
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004733875	0	25	-1.0	-45.23	261.01	-1.94	-47.17
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733876	0	30	-1.0	-42.15	272.30	2.09	-40.06
O=C(CCC1CCC(=O)N1)[N-]S(=O)(=O)C(F)F	REAL250004733877	0	28	-1.0	-44.49	263.79	-1.97	-46.46
CC1CCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1C	REAL250004733878	0	33	-1.0	-41.79	273.25	1.97	-39.82
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733879	0	26	-1.0	-39.84	248.10	-0.83	-40.67
CC1=CC(F)=C(CC(=O)[N-]S(=O)(=O)C(F)F)C=C1F	REAL250004733880	0	27	-1.0	-41.59	272.21	2.29	-39.30
COC1COCCC1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733881	0	32	-1.0	-40.47	282.64	-1.52	-41.99
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733882	0	33	-1.0	-42.73	285.55	2.54	-40.19
CN1N=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1Cl	REAL250004733883	0	21	-1.0	-41.70	235.85	-1.01	-42.71
CC(C)(CCC(=O)[N-]S(=O)(=O)C(F)F)[N+](=O)[O-]	REAL250004733884	0	28	-1.0	-43.37	263.45	0.60	-42.77
CC(C)(C)C(=O)CCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733885	0	34	-1.0	-48.24	303.64	1.86	-46.38
N#CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004733886	0	19	-1.0	-40.91	229.50	0.37	-40.54
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=C1CCCC2	REAL250004733887	0	31	-1.0	-46.01	274.62	3.39	-42.62
COC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733888	0	31	-1.0	-43.62	285.96	1.99	-41.63
O=C([N-]S(=O)(=O)C(F)F)C1=COC2=C1C(=O)CCC2	REAL250004733889	0	27	-1.0	-60.31	262.36	1.87	-58.44
CCC1CCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733890	0	30	-1.0	-42.57	259.35	1.59	-40.98
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C(F)F	REAL250004733891	0	26	-1.0	-41.20	249.79	-0.75	-41.95
O=C([N-]S(=O)(=O)C(F)F)C1=NN2CCCC2=C1	REAL250004733892	0	25	-1.0	-52.62	245.40	-0.53	-53.15
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733893	0	30	-1.0	-42.57	256.90	1.80	-40.77
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C(C#N)N1	REAL250004733894	0	23	-1.0	-41.10	243.19	-0.43	-41.53
O=C([N-]S(=O)(=O)C(F)F)C1=C2CCCN2N=C1	REAL250004733895	0	25	-1.0	-47.14	245.83	-0.54	-47.68
CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C(C)(F)F	REAL250004733896	0	26	-1.0	-47.55	243.54	0.35	-47.20
CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)C(F)F)C(C)(C)C	REAL250004733897	0	33	-1.0	-38.44	284.40	-0.42	-38.86
O=C([N-]S(=O)(=O)C(F)F)C1(C(F)(F)F)CCC1	REAL250004733898	0	24	-1.0	-38.39	241.29	0.95	-37.44
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733899	0	27	-1.0	-45.31	264.30	0.05	-45.26
CCN1N=C(C)C(CC(=O)[N-]S(=O)(=O)C(F)F)=C1C	REAL250004733900	0	33	-1.0	-45.23	302.76	1.17	-44.06
CC1=C(CC(=O)[N-]S(=O)(=O)C(F)F)C=NN1C	REAL250004733901	0	27	-1.0	-44.49	261.40	-0.21	-44.70
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733902	0	24	-1.0	-40.61	250.42	0.08	-40.53
CC1=CC(C=CC(=O)[N-]S(=O)(=O)C(F)F)=CC=C1F	REAL250004733903	0	28	-1.0	-41.12	276.70	2.76	-38.36
COC1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733904	0	31	-1.0	-40.99	268.17	-0.09	-41.08
CCN1N=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733905	0	23	-1.0	-43.13	238.26	-2.16	-45.29
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733906	0	26	-1.0	-48.32	255.73	-4.46	-52.78
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C2CC2)=NO1	REAL250004733907	0	27	-1.0	-41.30	270.33	1.32	-39.98
O=C([N-]S(=O)(=O)C(F)F)C1=NC2=NC=CN=C2C=C1	REAL250004733908	0	24	-1.0	-50.30	249.66	-1.64	-51.94
CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733909	0	29	-1.0	-53.27	276.32	1.09	-52.18
CC(C(=O)[N-]S(=O)(=O)C(F)F)C(C)(F)F	REAL250004733910	0	23	-1.0	-45.89	228.17	-0.01	-45.90
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733911	0	23	-1.0	-37.46	233.48	-1.42	-38.88
CC1=NC(C2CC2)=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733912	0	30	-1.0	-41.74	278.73	1.80	-39.94
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=C21	REAL250004733913	0	27	-1.0	-52.73	266.01	2.30	-50.43
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733914	0	26	-1.0	-43.40	256.86	-1.61	-45.01
O=C(CCN1C=NC=CC1=O)[N-]S(=O)(=O)C(F)F	REAL250004733915	0	26	-1.0	-44.96	260.27	0.34	-44.62
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004733916	0	23	-1.0	-50.08	251.53	0.42	-49.66
O=C([N-]S(=O)(=O)C(F)F)C1CC2CCC1CC2	REAL250004733917	0	31	-1.0	-42.11	258.39	1.91	-40.20
CC1=CC2=C(C(=O)[N-]S(=O)(=O)C(F)F)C=NN2C=C1	REAL250004733918	0	27	-1.0	-51.19	265.87	1.28	-49.91
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CN1C(C)C	REAL250004733919	0	31	-1.0	-48.74	282.97	2.34	-46.40
CC1=CSC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733920	0	21	-1.0	-43.27	230.52	0.56	-42.71
O=C(CC1=CNC2=CN=CC=C12)[N-]S(=O)(=O)C(F)F	REAL250004733921	0	27	-1.0	-45.61	266.72	-0.15	-45.76
O=C([N-]S(=O)(=O)C(F)F)C1=NC=CC=C1Cl	REAL250004733922	0	20	-1.0	-47.05	226.09	-0.46	-47.51
O=C([N-]S(=O)(=O)C(F)F)C1=C(C2CC2)OC=N1	REAL250004733923	0	24	-1.0	-47.05	244.73	-2.27	-49.32
O=C([N-]S(=O)(=O)C(F)F)C1=C(F)C=CS1	REAL250004733924	0	18	-1.0	-47.20	213.99	-0.05	-47.25
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733925	0	30	-1.0	-41.51	267.36	-0.52	-42.03
O=C([N-]S(=O)(=O)C(F)F)C1=C2OCCCN2N=C1	REAL250004733926	0	26	-1.0	-50.92	253.74	-1.81	-52.73
COC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1CC1	REAL250004733927	0	28	-1.0	-40.31	249.27	-0.60	-40.91
COC1CCCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733928	0	31	-1.0	-43.40	273.29	1.04	-42.36
CC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=C(C)O1	REAL250004733929	0	23	-1.0	-45.45	234.93	-3.10	-48.55
O=C([N-]S(=O)(=O)C(F)F)C1=CC(F)=CC=C1Cl	REAL250004733930	0	21	-1.0	-40.79	236.64	1.50	-39.29
CN1C=NN(CCC(=O)[N-]S(=O)(=O)C(F)F)C1=O	REAL250004733931	0	27	-1.0	-50.74	269.71	0.51	-50.23
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)C(F)F	REAL250004733932	0	25	-1.0	-44.88	251.45	-0.45	-45.33
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CN=CC=C2O1	REAL250004733933	0	23	-1.0	-42.04	242.00	-0.49	-42.53
COC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004733934	0	25	-1.0	-41.93	263.91	0.77	-41.16
O=C(CCC1=CN=CS1)[N-]S(=O)(=O)C(F)F	REAL250004733935	0	23	-1.0	-39.75	246.24	-0.42	-40.17
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004733936	0	26	-1.0	-44.96	257.41	-1.45	-46.41
CC(C)(CC(=O)[N-]S(=O)(=O)C(F)F)C1CC1	REAL250004733937	0	30	-1.0	-38.51	256.97	1.61	-36.90
O=C(CN1CCCCC1=O)[N-]S(=O)(=O)C(F)F	REAL250004733938	0	28	-1.0	-49.24	260.55	-0.14	-49.38
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733939	0	26	-1.0	-42.05	256.28	-2.35	-44.40
O=C([N-]S(=O)(=O)C(F)F)C1=CNC(C(F)(F)F)=C1	REAL250004733940	0	22	-1.0	-43.75	245.24	-0.24	-43.99
O=C([N-]S(=O)(=O)C(F)F)C1=C(C2CC2)N=CO1	REAL250004733941	0	24	-1.0	-43.57	244.39	-2.21	-45.78
O=C([N-]S(=O)(=O)C(F)F)C1(F)CCCCC1	REAL250004733942	0	27	-1.0	-40.76	246.98	1.06	-39.70
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004733943	0	21	-1.0	-45.25	234.51	-0.63	-45.88
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004733944	0	27	-1.0	-40.17	273.59	2.24	-37.93
O=C(CC1CCCC(=O)N1)[N-]S(=O)(=O)C(F)F	REAL250004733945	0	28	-1.0	-46.22	257.80	-1.83	-48.05
O=C([N-]S(=O)(=O)C(F)F)C1CCCSC1	REAL250004733946	0	25	-1.0	-38.94	242.04	0.84	-38.10
O=C([N-]S(=O)(=O)C(F)F)C1=NN2CCOC2=C1	REAL250004733947	0	23	-1.0	-48.32	236.37	-3.43	-51.75
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733948	0	26	-1.0	-44.54	265.25	2.62	-41.92
CSCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733949	0	27	-1.0	-47.60	272.51	0.88	-46.72
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C1	REAL250004733950	0	29	-1.0	-45.88	273.94	0.94	-44.94
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC=C1OC1CC1	REAL250004733951	0	29	-1.0	-52.59	276.08	3.03	-49.56
CCOC(=O)C(C)(C)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733952	0	32	-1.0	-37.28	288.80	1.30	-35.98
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=CS1	REAL250004733953	0	26	-1.0	-46.92	261.23	-0.11	-47.03
O=C([N-]S(=O)(=O)C(F)F)C1=NC2=CC=CC=C2N=N1	REAL250004733954	0	24	-1.0	-53.84	250.61	-0.87	-54.71
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733955	0	30	-1.0	-40.88	277.85	2.82	-38.06
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733956	0	23	-1.0	-39.37	245.53	-0.31	-39.68
O=C([N-]S(=O)(=O)C(F)F)C1=CON=C1C1CC1	REAL250004733957	0	24	-1.0	-40.92	245.93	0.47	-40.45
O=C([N-]S(=O)(=O)C(F)F)C1=CN(CCF)N=C1	REAL250004733958	0	24	-1.0	-42.03	250.23	-0.33	-42.36
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)N1	REAL250004733959	0	25	-1.0	-39.45	261.26	-0.89	-40.34
CN1C=NC2=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CN=C21	REAL250004733960	0	26	-1.0	-55.28	260.80	1.57	-53.71
CN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C2CC2)=N1	REAL250004733961	0	28	-1.0	-46.73	271.76	0.80	-45.93
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004733962	0	29	-1.0	-41.43	277.78	-1.58	-43.01
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733963	0	26	-1.0	-42.04	256.53	0.37	-41.67
O=C([N-]S(=O)(=O)C(F)F)C12CC(C(F)(F)F)(C1)C2	REAL250004733964	0	25	-1.0	-37.81	258.21	1.45	-36.36
CC1=NC(Cl)=CC=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733965	0	26	-1.0	-40.06	269.16	0.70	-39.36
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733966	0	30	-1.0	-43.69	268.40	-0.67	-44.36
CN1N=NC2=C1CC(C(=O)[N-]S(=O)(=O)C(F)F)CC2	REAL250004733967	0	30	-1.0	-40.18	276.20	-0.38	-40.56
CCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CN1C	REAL250004733968	0	28	-1.0	-49.94	263.56	1.64	-48.30
O=C(CN1C=C(Cl)C=N1)[N-]S(=O)(=O)C(F)F	REAL250004733969	0	21	-1.0	-44.01	237.37	-0.50	-44.51
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733970	0	31	-1.0	-38.77	289.55	0.93	-37.84
O=C([N-]S(=O)(=O)C(F)F)C1(C(F)F)CCCC1	REAL250004733971	0	27	-1.0	-39.52	252.57	1.17	-38.35
CC1(CC(=O)[N-]S(=O)(=O)C(F)F)CCCC1	REAL250004733972	0	30	-1.0	-39.69	257.78	1.59	-38.10
O=C(COCC1=CC=NC=C1)[N-]S(=O)(=O)C(F)F	REAL250004733973	0	27	-1.0	-44.75	269.43	0.07	-44.68
N#CCCCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733974	0	27	-1.0	-45.90	265.42	1.41	-44.49
O=C(CC1(C(F)(F)F)CC1)[N-]S(=O)(=O)C(F)F	REAL250004733975	0	24	-1.0	-40.42	245.43	0.85	-39.57
CCOC1CC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733976	0	28	-1.0	-40.74	262.01	-0.19	-40.93
O=C(COCC1=CC=CN=C1)[N-]S(=O)(=O)C(F)F	REAL250004733977	0	27	-1.0	-45.53	269.40	0.05	-45.48
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004733978	0	28	-1.0	-47.81	273.52	2.94	-44.87
CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004733979	0	28	-1.0	-44.05	272.46	0.73	-43.32
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004733980	0	27	-1.0	-42.12	262.88	1.12	-41.00
O=C(CC1CCC(=O)NC1)[N-]S(=O)(=O)C(F)F	REAL250004733981	0	28	-1.0	-41.15	256.93	-2.20	-43.35
O=C([N-]S(=O)(=O)C(F)F)C1=CN=CN=C1C1CC1	REAL250004733982	0	26	-1.0	-38.80	254.86	1.24	-37.56
O=C(COCC1CCCC1)[N-]S(=O)(=O)C(F)F	REAL250004733983	0	31	-1.0	-43.23	280.02	1.52	-41.71
O=C(CC1CC2CCC1O2)[N-]S(=O)(=O)C(F)F	REAL250004733984	0	29	-1.0	-40.88	258.17	-0.25	-41.13
O=C([N-]S(=O)(=O)C(F)F)C1(C2CCC2)CCC1	REAL250004733985	0	31	-1.0	-41.36	264.65	2.40	-38.96
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C2CC2)=N1	REAL250004733986	0	30	-1.0	-43.45	281.26	2.06	-41.39
CC1(C)CC=C(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733987	0	31	-1.0	-43.62	269.41	2.11	-41.51
CC1CC=C(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004733988	0	28	-1.0	-43.24	254.29	1.78	-41.46
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004733989	0	22	-1.0	-46.10	230.22	-1.43	-47.53
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004733990	0	26	-1.0	-45.54	238.25	-0.99	-46.53
CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733991	0	30	-1.0	-42.88	281.23	0.55	-42.33
CC(C)CCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733992	0	32	-1.0	-39.93	283.63	2.18	-37.75
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCCO1	REAL250004733993	0	28	-1.0	-41.23	247.73	-0.52	-41.75
COCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC1	REAL250004733994	0	31	-1.0	-44.73	274.14	0.52	-44.21
O=C([N-]S(=O)(=O)C(F)F)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004733995	0	27	-1.0	-44.58	248.88	0.50	-44.08
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=NC=C1C#N	REAL250004733996	0	24	-1.0	-40.58	253.79	-0.03	-40.61
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004733997	0	26	-1.0	-39.08	245.15	1.34	-37.74
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004733998	0	30	-1.0	-43.78	265.76	0.57	-43.21
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004733999	0	33	-1.0	-42.55	280.08	2.07	-40.48
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CC=CC=C2N=C1	REAL250004734000	0	26	-1.0	-43.50	259.02	1.35	-42.15
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C(Cl)S1	REAL250004734001	0	20	-1.0	-42.84	238.76	-0.92	-43.76
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734002	0	24	-1.0	-50.81	239.99	-0.73	-51.54
CC(CC(=O)[N-]S(=O)(=O)C(F)F)C1=CN(C)N=C1	REAL250004734003	0	30	-1.0	-42.01	280.43	0.62	-41.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C2=CC=CC=C12	REAL250004734004	0	30	-1.0	-49.09	276.76	3.70	-45.39
O=C([N-]S(=O)(=O)C(F)F)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004734005	0	28	-1.0	-42.80	267.99	2.91	-39.89
O=C([N-]S(=O)(=O)C(F)F)C1CC1(F)C1=CC=CC=C1	REAL250004734006	0	28	-1.0	-39.55	274.34	2.84	-36.71
CC1=CC=CC2=C1OC(C(=O)[N-]S(=O)(=O)C(F)F)C2	REAL250004734007	0	29	-1.0	-46.02	275.91	2.32	-43.70
O=C([N-]S(=O)(=O)C(F)F)C1=CN=CC(Cl)=C1	REAL250004734008	0	20	-1.0	-38.30	229.44	-0.32	-38.62
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734009	0	35	-1.0	-40.37	294.78	3.16	-37.21
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734010	0	32	-1.0	-41.34	274.81	1.83	-39.51
CC(=O)C1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004734011	0	22	-1.0	-39.01	249.62	-1.33	-40.34
O=C([N-]S(=O)(=O)C(F)F)C1=NN2CCCCC2=C1	REAL250004734012	0	28	-1.0	-50.98	263.37	0.26	-50.72
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N(C)N=C1	REAL250004734013	0	24	-1.0	-40.64	235.01	-0.22	-40.86
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734014	0	30	-1.0	-39.56	264.86	-0.43	-39.99
CCCCCCOC(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734015	0	36	-1.0	-43.24	320.63	2.66	-40.58
O=C([N-]S(=O)(=O)C(F)F)C1CCC(F)CC1	REAL250004734016	0	27	-1.0	-44.53	247.02	1.13	-43.40
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734017	0	26	-1.0	-47.78	255.82	0.48	-47.30
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C1C	REAL250004734018	0	26	-1.0	-48.29	252.20	0.23	-48.06
O=C([N-]S(=O)(=O)C(F)F)C1=NC2=CC=NC=C2C=C1	REAL250004734019	0	25	-1.0	-46.16	254.69	-0.56	-46.72
C[C@]1(C(=O)[N-]S(=O)(=O)C(F)F)C[C@@H]1C1=CC=CC=C1	REAL250004734020	0	31	-1.0	-43.97	282.14	3.40	-40.57
CC1=C(CCC(=O)[N-]S(=O)(=O)C(F)F)SC=N1	REAL250004734021	0	26	-1.0	-39.61	265.00	0.08	-39.53
O=C([N-]S(=O)(=O)C(F)F)C1CCC2=CC=CC=C2O1	REAL250004734022	0	29	-1.0	-45.86	272.51	2.45	-43.41
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)C(F)F	REAL250004734023	0	24	-1.0	-39.67	241.14	0.80	-38.87
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734024	0	27	-1.0	-46.38	266.34	-0.32	-46.70
CN1N=C(C(=O)[N-]S(=O)(=O)C(F)F)C2=C1CCCC2	REAL250004734025	0	31	-1.0	-53.50	281.48	0.95	-52.55
C=CCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC1	REAL250004734026	0	31	-1.0	-41.57	269.92	2.81	-38.76
COC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=NN1C	REAL250004734027	0	25	-1.0	-46.03	254.53	-2.03	-48.06
COC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734028	0	30	-1.0	-47.00	278.31	1.08	-45.92
CCCN1CC(C(=O)[N-]S(=O)(=O)C(F)F)CC1=O	REAL250004734029	0	31	-1.0	-38.99	285.96	0.19	-38.80
O=C([N-]S(=O)(=O)C(F)F)C1CC2C=CC1C2	REAL250004734030	0	26	-1.0	-41.94	238.51	1.31	-40.63
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004734031	0	26	-1.0	-38.81	268.41	-0.20	-39.01
CN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C2CCC2)=N1	REAL250004734032	0	31	-1.0	-46.51	287.71	1.28	-45.23
O=C(CC1=CC=CC(C2CC2)=C1)[N-]S(=O)(=O)C(F)F	REAL250004734033	0	31	-1.0	-42.26	289.30	3.64	-38.62
CCCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CN1	REAL250004734034	0	28	-1.0	-49.08	265.18	0.80	-48.28
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734035	0	30	-1.0	-42.02	272.81	0.66	-41.36
COCCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004734036	0	27	-1.0	-43.97	272.31	-2.91	-46.88
O=C([N-]S(=O)(=O)C(F)F)C1SCCCS1	REAL250004734037	0	23	-1.0	-44.38	242.36	0.90	-43.48
CC(C(=O)[N-]S(=O)(=O)C(F)F)C(=O)OC(C)(C)C	REAL250004734038	0	32	-1.0	-46.26	287.33	1.97	-44.29
O=C([N-]S(=O)(=O)C(F)F)C1CCC2CC2C1	REAL250004734039	0	28	-1.0	-41.16	249.37	1.75	-39.41
CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C1	REAL250004734040	0	32	-1.0	-45.93	290.04	1.36	-44.57
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734041	0	24	-1.0	-41.43	238.88	1.62	-39.81
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2NC=NC2=C1	REAL250004734042	0	24	-1.0	-52.26	243.33	0.60	-51.66
O=C([N-]S(=O)(=O)C(F)F)C1(OC2=CC=CC=C2)CC1	REAL250004734043	0	29	-1.0	-43.10	277.77	1.63	-41.47
COC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734044	0	26	-1.0	-49.69	268.70	-0.27	-49.96
CC1=C(Cl)C(C(=O)[N-]S(=O)(=O)C(F)F)=NN1C	REAL250004734045	0	24	-1.0	-50.41	255.64	-0.42	-50.83
CN1CC(C(=O)[N-]S(=O)(=O)C(F)F)CCC1=O	REAL250004734046	0	28	-1.0	-38.50	258.53	-0.91	-39.41
CCN1CC(C(=O)[N-]S(=O)(=O)C(F)F)CCC1=O	REAL250004734047	0	31	-1.0	-38.50	279.99	0.08	-38.42
CC(CC(=O)[N-]S(=O)(=O)C(F)F)N1C=CC=N1	REAL250004734048	0	27	-1.0	-39.72	257.02	-0.04	-39.76
CC1=C2OC=C(C(=O)[N-]S(=O)(=O)C(F)F)C2=CC=C1	REAL250004734049	0	27	-1.0	-47.63	267.24	1.87	-45.76
CC1CCCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734050	0	30	-1.0	-40.79	258.41	1.64	-39.15
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004734051	0	27	-1.0	-44.79	272.95	-0.66	-45.45
O=C([N-]S(=O)(=O)C(F)F)C1=NC2=CN=CC=C2C=C1	REAL250004734052	0	25	-1.0	-45.60	254.68	-0.54	-46.14
O=C([N-]S(=O)(=O)C(F)F)C1CCCC(F)C1	REAL250004734053	0	27	-1.0	-41.68	248.61	1.19	-40.49
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC1(F)Cl	REAL250004734054	0	21	-1.0	-40.87	230.64	0.54	-40.33
C=CCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCOCC1	REAL250004734055	0	32	-1.0	-39.73	274.11	0.84	-38.89
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734056	0	24	-1.0	-42.05	247.83	-2.07	-44.12
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004734057	0	31	-1.0	-41.41	271.71	2.17	-39.24
O=C([N-]S(=O)(=O)C(F)F)C1CC2(CCC2)C1	REAL250004734058	0	28	-1.0	-41.33	255.67	1.70	-39.63
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734059	0	24	-1.0	-48.01	243.28	-1.60	-49.61
CCN1C=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734060	0	24	-1.0	-50.79	242.87	-0.51	-51.30
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C(F)F	REAL250004734061	0	28	-1.0	-42.09	258.98	1.84	-40.25
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC1	REAL250004734062	0	33	-1.0	-42.36	295.73	2.06	-40.30
O=C([N-]S(=O)(=O)C(F)F)C1=CN2CCCCC2=C1	REAL250004734063	0	29	-1.0	-51.08	268.66	2.14	-48.94
COCC1(CC(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004734064	0	28	-1.0	-41.05	263.78	-0.36	-41.41
CN1N=C(C2CC2)N=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734065	0	30	-1.0	-46.17	289.53	1.02	-45.15
O=C([N-]S(=O)(=O)C(F)F)C1CCC2=NC=NC=C2C1	REAL250004734066	0	29	-1.0	-39.28	270.05	1.20	-38.08
CC1(CC(=O)[N-]S(=O)(=O)C(F)F)CC1(F)Cl	REAL250004734067	0	24	-1.0	-35.67	250.60	1.09	-34.58
O=C(CC1=C2C=CC=CN2N=C1)[N-]S(=O)(=O)C(F)F	REAL250004734068	0	27	-1.0	-47.61	267.83	1.35	-46.26
CC1CCN2N=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C2C1	REAL250004734069	0	31	-1.0	-45.54	281.94	0.88	-44.66
O=C([N-]S(=O)(=O)C(F)F)C1=COC2=CC=C(F)C=C12	REAL250004734070	0	24	-1.0	-47.59	252.23	1.26	-46.33
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734071	0	30	-1.0	-40.64	278.16	1.51	-39.13
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734072	0	28	-1.0	-41.38	272.50	0.34	-41.04
O=C([N-]S(=O)(=O)C(F)F)C1CCCCC1C1CC1	REAL250004734073	0	34	-1.0	-41.94	282.25	2.88	-39.06
O=C([N-]S(=O)(=O)C(F)F)C1=NN2CCOCC2=C1	REAL250004734074	0	26	-1.0	-49.71	254.29	-2.14	-51.85
CC(C)=CCCC(C)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734075	0	36	-1.0	-39.75	310.33	3.34	-36.41
CN1C=CC(CC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734076	0	24	-1.0	-49.45	242.11	-0.68	-50.13
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=CC=NC=C21	REAL250004734077	0	26	-1.0	-48.46	254.22	1.36	-47.10
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004734078	0	24	-1.0	-45.22	251.44	-1.42	-46.64
O=C([N-]S(=O)(=O)C(F)F)C1=CN(C2CCC2)N=N1	REAL250004734079	0	27	-1.0	-44.82	262.55	-0.85	-45.67
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734080	0	33	-1.0	-42.22	289.99	2.51	-39.71
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC2=CC=CC=C21	REAL250004734081	0	31	-1.0	-42.85	281.81	3.10	-39.75
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1CCCN1C(=O)C1CC1	REAL250004734082	0	32	-1.0	-57.55	290.74	1.79	-55.76
COC(=O)C12CC(C(=O)[N-]S(=O)(=O)C(F)F)(C1)C2	REAL250004734083	0	28	-1.0	-41.50	273.64	1.11	-40.39
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734084	0	30	-1.0	-44.78	280.41	0.61	-44.17
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(C(F)F)N=C1	REAL250004734085	0	23	-1.0	-40.57	245.82	0.09	-40.48
O=C([N-]S(=O)(=O)C(F)F)C1=C2OCCOC2=CS1	REAL250004734086	0	24	-1.0	-48.93	251.77	-0.71	-49.64
CC(C)C1CCC(C)CC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734087	0	39	-1.0	-38.49	291.56	3.30	-35.19
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734088	0	33	-1.0	-45.81	293.86	3.29	-42.52
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC(C2CC2)=C1	REAL250004734089	0	28	-1.0	-45.32	266.90	3.06	-42.26
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2OCCOC2=N1	REAL250004734090	0	26	-1.0	-47.97	258.03	-3.05	-51.02
O=C(CCCC1=CC=C(F)C=C1)[N-]S(=O)(=O)C(F)F	REAL250004734091	0	30	-1.0	-41.05	289.39	3.20	-37.85
CC1=NN(CC(=O)[N-]S(=O)(=O)C(F)F)C(=O)N1C	REAL250004734092	0	27	-1.0	-54.30	269.71	-0.12	-54.42
O=C(CC1OCC2=CC=CC=C21)[N-]S(=O)(=O)C(F)F	REAL250004734093	0	29	-1.0	-45.64	274.56	1.54	-44.10
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004734094	0	22	-1.0	-41.75	233.11	-0.66	-42.41
O=C(CCC1CCCCCC1)[N-]S(=O)(=O)C(F)F	REAL250004734095	0	36	-1.0	-40.01	294.17	2.92	-37.09
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004734096	0	27	-1.0	-46.81	262.93	-1.32	-48.13
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734097	0	27	-1.0	-41.72	259.86	0.99	-40.73
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734098	0	27	-1.0	-45.16	261.48	2.05	-43.11
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734099	0	27	-1.0	-43.18	259.81	0.99	-42.19
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734100	0	25	-1.0	-43.74	247.16	1.15	-42.59
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004734101	0	30	-1.0	-41.23	263.08	1.72	-39.51
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CN=CC=C2C=C1	REAL250004734102	0	26	-1.0	-43.33	258.67	1.45	-41.88
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CN1	REAL250004734103	0	28	-1.0	-49.21	263.78	0.61	-48.60
O=C(C=CC1CCCCCC1)[N-]S(=O)(=O)C(F)F	REAL250004734104	0	34	-1.0	-41.80	288.81	2.88	-38.92
O=C([N-]S(=O)(=O)C(F)F)C1CCC2=CC=CC=C2C1	REAL250004734105	0	31	-1.0	-41.56	280.23	3.21	-38.35
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@H]1C1CCC1	REAL250004734106	0	28	-1.0	-42.30	260.85	2.12	-40.18
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004734107	0	29	-1.0	-42.18	253.48	1.82	-40.36
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1F	REAL250004734108	0	29	-1.0	-40.49	278.38	0.52	-39.97
CC(CC(=O)[N-]S(=O)(=O)C(F)F)N1C=CN=C1	REAL250004734109	0	27	-1.0	-36.86	257.64	1.46	-35.40
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734110	0	27	-1.0	-49.61	263.65	0.18	-49.43
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734111	0	24	-1.0	-49.86	248.41	-0.01	-49.87
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734112	0	24	-1.0	-44.66	257.03	0.24	-44.42
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=C(Cl)C=C1	REAL250004734113	0	27	-1.0	-39.38	273.74	2.59	-36.79
O=C([N-]S(=O)(=O)C(F)F)C1CC1C1CCCC1	REAL250004734114	0	31	-1.0	-42.61	272.78	2.55	-40.06
COC(CC(=O)[N-]S(=O)(=O)C(F)F)C(F)(F)F	REAL250004734115	0	24	-1.0	-36.70	248.07	-0.60	-37.30
CSCC1(CC(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004734116	0	28	-1.0	-40.38	273.12	1.69	-38.69
CC(C)(C)N1N=NC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734117	0	28	-1.0	-45.47	273.12	-1.40	-46.87
O=C([N-]S(=O)(=O)C(F)F)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004734118	0	37	-1.0	-40.82	309.87	3.71	-37.11
COC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=C1C#N	REAL250004734119	0	26	-1.0	-39.64	267.33	0.68	-38.96
CC1=CC2=C(C(=O)[N-]S(=O)(=O)C(F)F)N=CN2C=C1	REAL250004734120	0	27	-1.0	-58.71	265.67	2.73	-55.98
N#CC1(CC(=O)[N-]S(=O)(=O)C(F)F)CCCCC1	REAL250004734121	0	31	-1.0	-46.95	272.78	1.47	-45.48
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734122	0	28	-1.0	-42.31	264.94	1.21	-41.10
CC(=CC(=O)[N-]S(=O)(=O)C(F)F)C(C)(C)C	REAL250004734123	0	30	-1.0	-42.04	263.66	1.47	-40.57
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004734124	0	24	-1.0	-49.12	250.73	-1.38	-50.50
CC1=CC([N+](=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734125	0	25	-1.0	-43.55	263.69	0.35	-43.20
CC1(C)CC(C(=O)[N-]S(=O)(=O)C(F)F)CC(C)(C)C1	REAL250004734126	0	39	-1.0	-41.90	313.10	2.98	-38.92
O=C(CN1C=C(C2CC2)C=N1)[N-]S(=O)(=O)C(F)F	REAL250004734127	0	28	-1.0	-46.68	271.60	1.12	-45.56
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=C1COCC2	REAL250004734128	0	29	-1.0	-45.73	265.81	1.04	-44.69
O=C([N-]S(=O)(=O)C(F)F)C1CC2(CC2(F)F)C1	REAL250004734129	0	25	-1.0	-37.71	252.33	1.39	-36.32
COC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C(C)O1	REAL250004734130	0	27	-1.0	-40.68	274.94	0.43	-40.25
CC(=CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CO1	REAL250004734131	0	25	-1.0	-41.43	249.57	0.89	-40.54
O=C([N-]S(=O)(=O)C(F)F)C1=CC=NN1C(F)F	REAL250004734132	0	21	-1.0	-43.16	227.83	-0.44	-43.60
O=C([N-]S(=O)(=O)C(F)F)C1=C(C2=NOC=C2)OC=N1	REAL250004734133	0	23	-1.0	-56.45	245.37	-3.09	-59.54
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734134	0	30	-1.0	-45.55	274.55	2.63	-42.92
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004734135	0	30	-1.0	-40.47	278.97	0.55	-39.92
O=C([N-]S(=O)(=O)C(F)F)C1CCCC2CC21	REAL250004734136	0	28	-1.0	-41.69	249.32	1.68	-40.01
O=C(CCCC1=CC=CN=C1)[N-]S(=O)(=O)C(F)F	REAL250004734137	0	29	-1.0	-43.33	277.82	1.35	-41.98
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(CF)C=C1	REAL250004734138	0	24	-1.0	-44.60	245.68	1.78	-42.82
COC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCOC1	REAL250004734139	0	29	-1.0	-41.61	266.01	-0.99	-42.60
CC(C)(C)N1N=NC(CC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734140	0	31	-1.0	-47.54	293.45	-0.87	-48.41
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2COCCC2=C1	REAL250004734141	0	29	-1.0	-45.37	271.43	1.06	-44.31
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)C(F)F	REAL250004734142	0	24	-1.0	-41.21	245.23	1.04	-40.17
COCCCOCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734143	0	31	-1.0	-39.16	290.77	-1.53	-40.69
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734144	0	27	-1.0	-43.05	267.79	-1.12	-44.17
CC1=C(CC(=O)[N-]S(=O)(=O)C(F)F)OC=C1	REAL250004734145	0	24	-1.0	-43.23	241.38	0.32	-42.91
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C2CCCN12	REAL250004734146	0	25	-1.0	-47.80	245.50	0.36	-47.44
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734147	0	29	-1.0	-39.83	267.03	1.38	-38.45
CC1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(N)=N1	REAL250004734148	0	24	-1.0	-37.99	239.44	-2.00	-39.99
O=C(CCC1CC1(Cl)Cl)[N-]S(=O)(=O)C(F)F	REAL250004734149	0	24	-1.0	-40.00	264.63	1.90	-38.10
O=C([N-]S(=O)(=O)C(F)F)C1=C2CCCCN2C=C1	REAL250004734150	0	29	-1.0	-50.95	265.80	2.09	-48.86
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(C2CC2)C=C1	REAL250004734151	0	28	-1.0	-43.94	266.90	3.07	-40.87
COC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCC1	REAL250004734152	0	31	-1.0	-44.40	268.48	1.56	-42.84
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734153	0	31	-1.0	-43.18	285.82	3.43	-39.75
O=C([N-]S(=O)(=O)C(F)F)C1CC2=CC=CC=C2CO1	REAL250004734154	0	29	-1.0	-44.70	272.47	1.96	-42.74
COC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCCC1	REAL250004734155	0	34	-1.0	-44.23	287.89	2.17	-42.06
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734156	0	27	-1.0	-40.12	260.22	1.04	-39.08
CC1CC2=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=C2O1	REAL250004734157	0	29	-1.0	-43.88	274.57	1.57	-42.31
O=C([N-]S(=O)(=O)C(F)F)C1CC2(C1)CCCCC2	REAL250004734158	0	34	-1.0	-41.75	286.47	2.76	-38.99
COCC1=CSC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734159	0	25	-1.0	-44.76	264.18	-0.39	-45.15
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734160	0	28	-1.0	-45.49	250.55	0.70	-44.79
CC(CC(=O)[N-]S(=O)(=O)C(F)F)C1CCCO1	REAL250004734161	0	31	-1.0	-41.26	270.09	0.17	-41.09
O=C([N-]S(=O)(=O)C(F)F)C1=NOC2=C1COCC2	REAL250004734162	0	25	-1.0	-45.30	247.64	-1.55	-46.85
O=C([N-]S(=O)(=O)C(F)F)C1=CN(C2CC2)N=N1	REAL250004734163	0	24	-1.0	-45.60	246.90	-1.31	-46.91
O=C([N-]S(=O)(=O)C(F)F)C1CCC2C(C1)C2(F)F	REAL250004734164	0	28	-1.0	-43.01	258.83	1.85	-41.16
O=C(COCC(F)F)[N-]S(=O)(=O)C(F)F	REAL250004734165	0	21	-1.0	-48.33	227.66	-0.91	-49.24
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004734166	0	31	-1.0	-41.86	271.40	1.98	-39.88
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734167	0	31	-1.0	-40.86	281.45	0.41	-40.45
O=C([N-]S(=O)(=O)C(F)F)C1=NC=CC=C1F	REAL250004734168	0	20	-1.0	-50.87	218.10	-0.86	-51.73
COCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCCC1	REAL250004734169	0	34	-1.0	-44.10	286.10	1.00	-43.10
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C2CCCCCN12	REAL250004734170	0	31	-1.0	-44.99	272.71	1.71	-43.28
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CSC=C2S1	REAL250004734171	0	21	-1.0	-45.61	246.81	1.24	-44.37
CC1=CC=CC=C1CC(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734172	0	33	-1.0	-40.93	293.90	3.30	-37.63
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)OC(C(F)F)=C1	REAL250004734173	0	24	-1.0	-40.45	253.07	0.62	-39.83
COC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=C(F)C=C1	REAL250004734174	0	28	-1.0	-42.27	278.62	1.68	-40.59
N#CC1(CC(=O)[N-]S(=O)(=O)C(F)F)CCOCC1	REAL250004734175	0	29	-1.0	-44.53	264.33	-0.87	-45.40
O=C([N-]S(=O)(=O)C(F)F)C1CC2=C(Cl)C=CC=C21	REAL250004734176	0	25	-1.0	-41.05	262.07	2.61	-38.44
CC(CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CO1	REAL250004734177	0	27	-1.0	-39.46	258.91	1.01	-38.45
O=C(CC(C1CCC1)C1CCC1)[N-]S(=O)(=O)C(F)F	REAL250004734178	0	37	-1.0	-41.59	304.81	3.66	-37.93
O=C([N-]S(=O)(=O)C(F)F)C1C2CCCCCCC21	REAL250004734179	0	34	-1.0	-43.16	276.40	2.81	-40.35
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=NN=NN2C=C1	REAL250004734180	0	22	-1.0	-39.05	234.47	-0.92	-39.97
O=C([N-]S(=O)(=O)C(F)F)C1CCC(C2CC2)CC1	REAL250004734181	0	34	-1.0	-40.88	292.93	3.17	-37.71
CCCCCCCCC(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734182	0	41	-1.0	-40.84	347.73	4.53	-36.31
CCCC(OCC)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734183	0	30	-1.0	-43.73	272.85	0.92	-42.81
O=C([N-]S(=O)(=O)C(F)F)C1C2CC3=CC=CC=C3C21	REAL250004734184	0	29	-1.0	-43.31	266.60	3.25	-40.06
CCOC(C(=O)[N-]S(=O)(=O)C(F)F)C1CC1	REAL250004734185	0	28	-1.0	-44.03	264.19	1.32	-42.71
CSC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004734186	0	25	-1.0	-42.69	261.35	0.69	-42.00
O=C(C=CC1=CC=CS1)[N-]S(=O)(=O)C(F)F	REAL250004734187	0	22	-1.0	-43.10	240.27	1.14	-41.96
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734188	0	30	-1.0	-45.60	277.89	2.87	-42.73
COCCCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004734189	0	31	-1.0	-45.38	298.81	-0.64	-46.02
O=C([N-]S(=O)(=O)C(F)F)C1=CN(C2CC2)N=C1	REAL250004734190	0	25	-1.0	-43.99	251.75	0.19	-43.80
CC(CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=NC=C1	REAL250004734191	0	29	-1.0	-39.35	270.23	1.01	-38.34
O=C([N-]S(=O)(=O)C(F)F)C1=C2C=CSC2=CN=C1	REAL250004734192	0	23	-1.0	-43.49	245.58	0.47	-43.02
O=C(CC1=CSC=N1)[N-]S(=O)(=O)C(F)F	REAL250004734193	0	20	-1.0	-45.01	223.57	-1.28	-46.29
CC1=CC=CC=C1COCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734194	0	31	-1.0	-45.74	290.73	2.52	-43.22
CC1=CC=CC(COCC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734195	0	31	-1.0	-44.78	295.97	2.50	-42.28
O=C([N-]S(=O)(=O)C(F)F)C1=C2SC=CC2=CC=N1	REAL250004734196	0	23	-1.0	-49.79	248.12	0.41	-49.38
O=C(CN1C=CC(C(F)F)=N1)[N-]S(=O)(=O)C(F)F	REAL250004734197	0	24	-1.0	-49.64	254.90	-0.17	-49.81
CC1=CN2C=CN=C2C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734198	0	27	-1.0	-53.51	265.52	2.42	-51.09
O=C([N-]S(=O)(=O)C(F)F)C1CCCC2(CC2)C1	REAL250004734199	0	31	-1.0	-41.76	273.65	2.41	-39.35
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734200	0	27	-1.0	-40.52	259.94	0.73	-39.79
CC1=CC=C(COCC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004734201	0	31	-1.0	-44.69	295.97	2.51	-42.18
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734202	0	24	-1.0	-41.68	242.00	1.12	-40.56
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734202	1	25	0.0	-40.46	244.37	1.60	-38.86
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1C	REAL250004734203	0	28	-1.0	-44.86	261.72	0.97	-43.89
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734204	0	21	-1.0	-39.30	231.66	-0.38	-39.68
CC1=CC(CC(=O)[N-]S(=O)(=O)C(F)F)=CC(C)=C1	REAL250004734205	0	30	-1.0	-42.50	282.90	2.87	-39.63
CCN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734206	0	24	-1.0	-39.48	253.47	0.48	-39.00
COC(=O)C1=C(C)C=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004734207	0	27	-1.0	-40.22	274.93	0.27	-39.95
COC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)C(F)F)N=C1	REAL250004734208	0	27	-1.0	-45.96	277.07	-0.33	-46.29
NC(=O)C1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004734209	0	26	-1.0	-41.94	272.57	-2.84	-44.78
CCCCC(C(=O)[N-]S(=O)(=O)C(F)F)C(C)C	REAL250004734210	0	35	-1.0	-40.84	292.89	3.02	-37.82
COC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCC1	REAL250004734211	0	28	-1.0	-42.61	259.13	0.75	-41.86
O=C([N-]S(=O)(=O)C(F)F)C1CCC2(CC2)CC1	REAL250004734212	0	31	-1.0	-41.08	273.62	2.41	-38.67
O=C([N-]S(=O)(=O)C(F)F)C1CCC2=CC(F)=CC=C21	REAL250004734213	0	28	-1.0	-40.18	266.07	2.95	-37.23
CCOCCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004734214	0	31	-1.0	-42.51	299.16	-0.45	-42.96
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734215	0	21	-1.0	-49.46	236.68	-0.88	-50.34
COC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004734216	0	29	-1.0	-43.75	279.43	1.37	-42.38
O=C([N-]S(=O)(=O)C(F)F)C1=C(Cl)SC=C1	REAL250004734217	0	18	-1.0	-43.31	222.61	0.39	-42.92
CC(=CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CS1	REAL250004734218	0	25	-1.0	-40.63	258.62	1.86	-38.77
CN1C=C(CCC(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004734219	0	26	-1.0	-45.94	258.27	-1.17	-47.11
CCOCCOCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734220	0	34	-1.0	-44.77	312.58	-0.40	-45.17
CSC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C(C)O1	REAL250004734221	0	25	-1.0	-42.13	264.46	0.88	-41.25
CC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=N1	REAL250004734222	0	27	-1.0	-46.07	270.44	-0.47	-46.54
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734223	0	24	-1.0	-44.79	242.06	-0.54	-45.33
O=C([N-]S(=O)(=O)C(F)F)C1=NC=C2C(F)=CC=CN21	REAL250004734224	0	24	-1.0	-46.64	249.79	1.35	-45.29
COC1=NOC(CCC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734225	0	27	-1.0	-38.58	269.41	-2.07	-40.65
O=C(CC1=CC(C2CC2)=NO1)[N-]S(=O)(=O)C(F)F	REAL250004734226	0	27	-1.0	-42.54	267.17	1.22	-41.32
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C2SC=CC2=C1	REAL250004734227	0	23	-1.0	-41.70	249.64	0.44	-41.26
O=C([N-]S(=O)(=O)C(F)F)C1=CSC=C1Cl	REAL250004734228	0	18	-1.0	-43.90	222.59	0.33	-43.57
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@H]1C1CCOCC1	REAL250004734229	0	32	-1.0	-43.81	285.19	0.84	-42.97
CCC(CC(=O)[N-]S(=O)(=O)C(F)F)C(C)(C)C	REAL250004734230	0	35	-1.0	-40.03	281.94	1.89	-38.14
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734231	0	27	-1.0	-40.99	258.79	2.37	-38.62
COCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CS1	REAL250004734232	0	25	-1.0	-45.42	259.49	-0.39	-45.81
CN1C=CC2=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C21	REAL250004734233	0	28	-1.0	-48.03	271.39	2.71	-45.32
COC(=O)C1=NN(C)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734234	0	27	-1.0	-40.85	273.49	-0.33	-41.18
CC1CCN2C=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C2C1	REAL250004734235	0	31	-1.0	-51.57	284.09	1.58	-49.99
O=C(CC1CCC(F)(F)CC1)[N-]S(=O)(=O)C(F)F	REAL250004734236	0	30	-1.0	-39.07	271.05	1.93	-37.14
CC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734237	0	31	-1.0	-43.16	289.41	3.58	-39.58
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(C(F)F)O1	REAL250004734238	0	21	-1.0	-42.54	234.73	-0.04	-42.58
O=C([N-]S(=O)(=O)C(F)F)C1=C(C(F)F)N=CO1	REAL250004734239	0	20	-1.0	-42.07	222.56	-3.60	-45.67
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004734240	0	24	-1.0	-42.93	257.29	0.03	-42.90
O=C([N-]S(=O)(=O)C(F)F)C1=CC=NC2=CC=NN21	REAL250004734241	0	23	-1.0	-44.78	238.90	0.02	-44.76
NC(=O)C1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004734242	0	27	-1.0	-41.76	271.89	-3.40	-45.16
O=C([N-]S(=O)(=O)C(F)F)C1=CN2CCOCC2=N1	REAL250004734243	0	26	-1.0	-50.55	254.21	-1.40	-51.95
CCOC(C(=O)[N-]S(=O)(=O)C(F)F)C(C)C	REAL250004734244	0	30	-1.0	-43.25	268.53	1.28	-41.97
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)C(C)C	REAL250004734245	0	30	-1.0	-39.38	272.65	-0.81	-40.19
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734246	0	27	-1.0	-38.85	245.84	-1.79	-40.64
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734247	0	23	-1.0	-39.66	235.67	-0.38	-40.04
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004734248	0	25	-1.0	-41.40	252.45	1.17	-40.23
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004734249	0	26	-1.0	-57.44	254.14	-3.32	-60.76
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734250	0	27	-1.0	-39.26	252.95	-2.29	-41.55
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(F)=C1F	REAL250004734251	0	24	-1.0	-47.96	248.82	1.74	-46.22
CC(=O)N[C@H](CC(C)C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734252	0	33	-1.0	-38.31	287.92	-1.04	-39.35
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C2C=C1	REAL250004734253	0	27	-1.0	-51.94	267.83	1.94	-50.00
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=NC=CC=C2S1	REAL250004734254	0	23	-1.0	-46.86	250.80	0.42	-46.44
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734255	0	23	-1.0	-41.10	232.23	-2.19	-43.29
O=C([N-]S(=O)(=O)C(F)F)C1=NC=C2C=CC=CN21	REAL250004734256	0	24	-1.0	-52.33	243.37	1.29	-51.04
O=C([N-]S(=O)(=O)C(F)F)C1=CC=NN1CC1CCC1	REAL250004734257	0	31	-1.0	-41.36	285.96	2.02	-39.34
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734258	0	26	-1.0	-40.32	255.54	0.21	-40.11
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004734259	0	24	-1.0	-43.61	247.61	1.31	-42.30
O=C([N-]S(=O)(=O)C(F)F)C12CC1CCCC2	REAL250004734260	0	28	-1.0	-43.72	249.66	1.67	-42.05
CC1(Br)CC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734261	0	21	-1.0	-41.16	228.33	0.56	-40.60
O=C([N-]S(=O)(=O)C(F)F)C1(C(F)F)CCC1	REAL250004734262	0	24	-1.0	-45.23	236.03	0.86	-44.37
CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCCO1	REAL250004734263	0	34	-1.0	-39.68	285.32	0.75	-38.93
CC(=CC1CCC(C)CC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734264	0	37	-1.0	-42.86	307.29	3.68	-39.18
CN1N=C(C(=O)[N-]S(=O)(=O)C(F)F)C2=CC=CC=C21	REAL250004734265	0	27	-1.0	-52.66	267.43	0.81	-51.85
CC1OC(C)C(C(=O)[N-]S(=O)(=O)C(F)F)C1C	REAL250004734266	0	31	-1.0	-43.72	269.48	0.59	-43.13
CN1C(=O)CN(CC(=O)[N-]S(=O)(=O)C(F)F)C1=O	REAL250004734267	0	26	-1.0	-44.86	262.86	-1.49	-46.35
O=C([N-]S(=O)(=O)C(F)F)[C@]12CCC[C@H]1OCC2	REAL250004734268	0	29	-1.0	-42.07	257.15	-0.34	-42.41
CSC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CO1	REAL250004734269	0	22	-1.0	-44.20	244.90	0.08	-44.12
O=C([N-]S(=O)(=O)C(F)F)C1=COC(C(F)F)=C1	REAL250004734270	0	21	-1.0	-44.74	235.49	-0.02	-44.76
O=C([N-]S(=O)(=O)C(F)F)C1CC(C2CC2)C1	REAL250004734271	0	28	-1.0	-42.56	258.82	2.00	-40.56
CSCCCCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734272	0	33	-1.0	-40.80	310.80	2.91	-37.89
O=C(C=CSC1=CC=CC=C1)[N-]S(=O)(=O)C(F)F	REAL250004734273	0	26	-1.0	-43.40	275.54	2.61	-40.79
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734274	0	28	-1.0	-57.68	259.31	0.39	-57.29
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004734275	0	25	-1.0	-41.66	258.75	1.87	-39.79
O=C(CC1=C2CCCCN2N=C1)[N-]S(=O)(=O)C(F)F	REAL250004734276	0	31	-1.0	-45.41	283.82	0.95	-44.46
O=C([N-]S(=O)(=O)C(F)F)C1(F)CCOCC1	REAL250004734277	0	25	-1.0	-39.35	238.29	-1.31	-40.66
CC1C(C(=O)[N-]S(=O)(=O)C(F)F)C1C1CC1	REAL250004734278	0	28	-1.0	-42.62	252.58	2.06	-40.56
O=C([N-]S(=O)(=O)C(F)F)C1CCCC12CC2	REAL250004734279	0	28	-1.0	-42.88	253.71	1.62	-41.26
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC2CCC1C2	REAL250004734280	0	31	-1.0	-44.34	261.06	1.72	-42.62
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1C	REAL250004734281	0	27	-1.0	-41.24	257.16	-0.86	-42.10
O=C(CC1CC2=CC=CC=C2O1)[N-]S(=O)(=O)C(F)F	REAL250004734282	0	29	-1.0	-47.61	274.77	2.17	-45.44
CC(C)CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCNC1=O	REAL250004734283	0	34	-1.0	-48.99	290.94	-1.48	-50.47
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC(F)(F)CC1	REAL250004734284	0	30	-1.0	-38.27	266.72	1.54	-36.73
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734285	0	27	-1.0	-39.43	251.79	0.31	-39.12
COCCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004734286	0	28	-1.0	-42.73	277.31	-1.42	-44.15
COC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1C	REAL250004734287	0	31	-1.0	-45.40	283.08	1.63	-43.77
COCCN1N=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1C	REAL250004734288	0	31	-1.0	-42.46	293.13	-0.97	-43.43
O=C(CC1(C2=CC=CC=C2)CC1)[N-]S(=O)(=O)C(F)F	REAL250004734289	0	31	-1.0	-41.77	287.81	3.43	-38.34
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734290	0	24	-1.0	-53.15	241.05	-0.54	-53.69
CC1CC(C(=O)[N-]S(=O)(=O)C(F)F)C(C)O1	REAL250004734291	0	28	-1.0	-39.77	252.29	-0.71	-40.48
O=C([N-]S(=O)(=O)C(F)F)C1CC2CC1C1CC12	REAL250004734292	0	29	-1.0	-42.33	243.40	1.73	-40.60
O=C([N-]S(=O)(=O)C(F)F)C1CC2=CC=C(Cl)C=C21	REAL250004734293	0	25	-1.0	-40.58	262.08	2.61	-37.97
CCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C)=N1	REAL250004734294	0	27	-1.0	-44.92	261.76	0.10	-44.82
O=C([N-]S(=O)(=O)C(F)F)C1=CN=CC(C(F)F)=C1	REAL250004734295	0	23	-1.0	-45.22	246.90	0.09	-45.13
CCOC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCOC1	REAL250004734296	0	32	-1.0	-42.10	287.32	0.05	-42.05
CC(C(=O)[N-]S(=O)(=O)C(F)F)C(C)C(C)(C)C	REAL250004734297	0	35	-1.0	-41.12	274.43	1.67	-39.45
O=C(C=CCCC1=CC=CC=C1)[N-]S(=O)(=O)C(F)F	REAL250004734298	0	31	-1.0	-42.33	296.15	3.74	-38.59
O=C(C=CCOC1CCOCC1)[N-]S(=O)(=O)C(F)F	REAL250004734299	0	33	-1.0	-44.49	301.96	-0.53	-45.02
O=C(C=CC1=CC=C(Cl)N=C1)[N-]S(=O)(=O)C(F)F	REAL250004734300	0	24	-1.0	-40.95	261.76	0.72	-40.23
CCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCNC1=O	REAL250004734301	0	28	-1.0	-42.91	251.05	-2.03	-44.94
CCOC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734302	0	33	-1.0	-47.17	299.53	2.02	-45.15
COC1=CN=C(C(=O)[N-]S(=O)(=O)C(F)F)C(F)=C1	REAL250004734303	0	24	-1.0	-47.98	247.61	-1.60	-49.58
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004734304	0	30	-1.0	-41.08	283.83	0.89	-40.19
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CN(C2CC2)C1=O	REAL250004734305	0	28	-1.0	-59.23	268.48	1.50	-57.73
O=C(CN1CCCCC(=O)C1=O)[N-]S(=O)(=O)C(F)F	REAL250004734306	0	30	-1.0	-45.28	277.06	-0.31	-45.59
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734307	0	23	-1.0	-47.26	238.70	-0.24	-47.50
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734308	0	23	-1.0	-36.85	235.34	-0.25	-37.10
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734309	0	32	-1.0	-43.44	293.14	1.23	-42.21
N#CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CO1	REAL250004734310	0	19	-1.0	-38.75	221.25	-0.60	-39.35
O=C([N-]S(=O)(=O)C(F)F)C1=CN(C(F)F)N=C1	REAL250004734311	0	21	-1.0	-42.37	234.69	-1.20	-43.57
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004734312	0	27	-1.0	-43.30	273.70	2.25	-41.05
CCOCCCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734313	0	33	-1.0	-41.82	300.09	0.93	-40.89
O=C([N-]S(=O)(=O)C(F)F)C1=NC=C2CCCCN21	REAL250004734314	0	28	-1.0	-47.96	260.11	0.87	-47.09
CCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C2CC2)=N1	REAL250004734315	0	31	-1.0	-46.74	293.28	1.66	-45.08
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1F	REAL250004734316	0	28	-1.0	-41.62	276.45	0.92	-40.70
O=C([N-]S(=O)(=O)C(F)F)C1CCC12CCOCC2	REAL250004734317	0	32	-1.0	-40.25	265.47	0.45	-39.80
O=C([N-]S(=O)(=O)C(F)F)C1=CN2C=CN=C2N=C1	REAL250004734318	0	23	-1.0	-40.21	239.24	2.08	-38.13
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=NC=CC=C2C=C1	REAL250004734319	0	26	-1.0	-50.22	258.80	1.35	-48.87
CCOC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCC1	REAL250004734320	0	34	-1.0	-42.98	297.40	2.55	-40.43
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734321	0	28	-1.0	-42.65	259.69	2.05	-40.60
O=C([N-]S(=O)(=O)C(F)F)C1=CON=C1C1CCCC1	REAL250004734322	0	30	-1.0	-41.05	278.72	1.45	-39.60
CCN1N=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1C	REAL250004734323	0	27	-1.0	-44.21	259.45	-0.02	-44.23
O=C([N-]S(=O)(=O)C(F)F)C1=CN(CC2CC2)N=C1	REAL250004734324	0	28	-1.0	-43.74	274.92	1.10	-42.64
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=NN1CCC#N	REAL250004734325	0	28	-1.0	-45.13	280.31	0.46	-44.67
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C2C=CNC2=C1	REAL250004734326	0	24	-1.0	-47.02	243.68	-0.91	-47.93
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)N=C1	REAL250004734327	0	29	-1.0	-46.77	276.46	1.34	-45.43
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004734328	0	29	-1.0	-46.62	255.78	0.52	-46.10
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C(CC2CC2)S1	REAL250004734329	0	27	-1.0	-41.96	278.86	1.07	-40.89
CSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734330	0	23	-1.0	-46.46	246.79	-1.61	-48.07
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C(C2CC2)O1	REAL250004734331	0	24	-1.0	-44.13	248.07	-1.58	-45.71
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004734332	0	23	-1.0	-43.95	237.50	-2.85	-46.80
CN1CCC(CC(=O)[N-]S(=O)(=O)C(F)F)C1=O	REAL250004734333	0	28	-1.0	-54.88	259.46	0.40	-54.48
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734334	0	33	-1.0	-43.44	276.39	2.10	-41.34
O=C([N-]S(=O)(=O)C(F)F)C1=C(C2CC2)SC=N1	REAL250004734335	0	24	-1.0	-47.98	250.60	0.02	-47.96
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004734336	0	27	-1.0	-41.55	270.59	2.02	-39.53
CCN1N=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1C1CC1	REAL250004734337	0	31	-1.0	-44.70	287.69	1.38	-43.32
O=C(C=CC1=CC=CC=C1F)[N-]S(=O)(=O)C(F)F	REAL250004734338	0	25	-1.0	-46.11	255.53	2.10	-44.01
O=C(C=CC1=CC=C(F)C=C1)[N-]S(=O)(=O)C(F)F	REAL250004734339	0	25	-1.0	-41.02	256.42	2.13	-38.89
COC(=O)C1=NN(CC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004734340	0	27	-1.0	-48.47	276.34	-0.35	-48.82
CC1=NC(C(C)C)=NC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734341	0	31	-1.0	-37.99	287.40	0.73	-37.26
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CN2N=CC=C12	REAL250004734342	0	24	-1.0	-45.83	242.79	1.04	-44.79
O=C([N-]S(=O)(=O)C(F)F)C1CCC2=NN=CN2CC1	REAL250004734343	0	30	-1.0	-46.92	271.22	2.45	-44.47
O=C(CC1CCNC1=O)[N-]S(=O)(=O)C(F)F	REAL250004734344	0	25	-1.0	-54.26	239.07	-1.96	-56.22
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734345	0	24	-1.0	-43.26	235.99	-3.65	-46.91
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)C(F)F)CC2)=C1	REAL250004734346	0	27	-1.0	-39.51	263.82	1.50	-38.01
CN1C=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CC1=O	REAL250004734347	0	23	-1.0	-50.88	238.82	-0.64	-51.52
O=C([N-]S(=O)(=O)C(F)F)C1C2(CC2)C12CC2	REAL250004734348	0	26	-1.0	-43.89	255.52	2.31	-41.58
O=C([N-]S(=O)(=O)C(F)F)C1=C(C(F)F)C=CS1	REAL250004734349	0	21	-1.0	-49.05	236.65	0.77	-48.28
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)C(F)F)OC1	REAL250004734350	0	34	-1.0	-43.78	290.98	1.52	-42.26
CC(C)(CC(=O)[N-]S(=O)(=O)C(F)F)CC(F)F	REAL250004734351	0	29	-1.0	-38.68	257.83	1.08	-37.60
O=C([N-]S(=O)(=O)C(F)F)C1CCC=CCC1	REAL250004734352	0	28	-1.0	-40.86	248.26	1.61	-39.25
CCN1C=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1C	REAL250004734353	0	28	-1.0	-48.98	263.68	1.81	-47.17
O=C(CN1N=CC2=CC=CN=C21)[N-]S(=O)(=O)C(F)F	REAL250004734354	0	26	-1.0	-52.24	263.67	0.35	-51.89
CC(C)N1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734355	0	31	-1.0	-40.76	274.74	-0.02	-40.78
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC(F)(F)C1	REAL250004734356	0	24	-1.0	-36.92	236.53	0.50	-36.42
CC(C)OC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC1	REAL250004734357	0	31	-1.0	-41.67	275.80	0.49	-41.18
CO[C@]12CCC[C@@]1(C(=O)[N-]S(=O)(=O)C(F)F)CCO2	REAL250004734358	0	33	-1.0	-45.62	281.71	0.59	-45.03
C[C@@]1(C(=O)[N-]S(=O)(=O)C(F)F)CCC(=O)N1	REAL250004734359	0	25	-1.0	-40.25	241.26	-2.92	-43.17
O=C(CC1=CSC(C2CC2)=N1)[N-]S(=O)(=O)C(F)F	REAL250004734360	0	27	-1.0	-44.75	276.58	0.72	-44.03
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CO1	REAL250004734361	0	29	-1.0	-44.94	278.71	-1.97	-46.91
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C(F)F	REAL250004734362	0	28	-1.0	-40.65	264.58	2.37	-38.28
CC1(C)COC(CCC(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734363	0	34	-1.0	-41.42	298.47	0.78	-40.64
CC(C)(CC(=O)[N-]S(=O)(=O)C(F)F)CC(F)(F)F	REAL250004734364	0	29	-1.0	-39.07	261.60	1.15	-37.92
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)C(F)F)(C1)C2	REAL250004734365	0	34	-1.0	-42.69	300.99	2.93	-39.76
O=C(CC1CCC2(CCC2)CO1)[N-]S(=O)(=O)C(F)F	REAL250004734366	0	35	-1.0	-43.92	299.98	2.16	-41.76
O=C([N-]S(=O)(=O)C(F)F)C1CC2CCC(C1)S2	REAL250004734367	0	29	-1.0	-34.39	238.41	1.22	-33.17
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1CCO[C@H]1C1CC1	REAL250004734368	0	29	-1.0	-40.86	264.98	0.41	-40.45
O=C([N-]S(=O)(=O)C(F)F)C1=CSC=C1C(F)F	REAL250004734369	0	21	-1.0	-51.08	236.70	0.72	-50.36
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734370	0	30	-1.0	-50.94	284.16	1.01	-49.93
O=C(CCCCC1=CC=CC=C1)[N-]S(=O)(=O)C(F)F	REAL250004734371	0	33	-1.0	-40.66	304.47	3.92	-36.74
CC1(C)COC(CC(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734372	0	31	-1.0	-45.46	276.82	0.67	-44.79
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734373	0	28	-1.0	-42.68	255.16	-0.92	-43.60
O=C(CNC(=O)N1CCCC1)[N-]S(=O)(=O)C(F)F	REAL250004734374	0	30	-1.0	-40.78	278.45	-1.76	-42.54
CCN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734375	0	31	-1.0	-41.68	290.28	2.06	-39.62
CC1=CN2N=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C2N=C1	REAL250004734376	0	26	-1.0	-55.51	262.85	0.43	-55.08
O=C(CC1CCC2(CCC2)O1)[N-]S(=O)(=O)C(F)F	REAL250004734377	0	32	-1.0	-47.57	284.09	1.56	-46.01
C=C1CCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004734378	0	28	-1.0	-40.67	254.62	1.55	-39.12
O=C([N-]S(=O)(=O)C(F)F)C1CCOC2(CCC2)C1	REAL250004734379	0	32	-1.0	-41.35	277.93	0.57	-40.78
O=C([N-]S(=O)(=O)C(F)F)C1CCC=CCCC1	REAL250004734380	0	31	-1.0	-40.69	260.67	1.94	-38.75
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734381	0	28	-1.0	-44.26	262.07	1.00	-43.26
O=C([N-]S(=O)(=O)C(F)F)C1=CC=NN1C1CC1	REAL250004734382	0	25	-1.0	-41.95	248.02	0.78	-41.17
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734383	0	23	-1.0	-37.34	235.51	-0.26	-37.60
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCO1	REAL250004734384	0	28	-1.0	-42.06	248.43	0.27	-41.79
O=C([N-]S(=O)(=O)C(F)F)C1CC2(C1)CC(F)(F)C2	REAL250004734385	0	28	-1.0	-40.17	268.90	1.89	-38.28
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004734386	0	26	-1.0	-42.02	266.33	0.05	-41.97
O=C(COCC1=CC=CC=N1)[N-]S(=O)(=O)C(F)F	REAL250004734387	0	27	-1.0	-44.67	267.32	0.13	-44.54
CCN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734388	0	25	-1.0	-42.77	259.76	2.31	-40.46
CC1C2=CNN=C2CCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734389	0	31	-1.0	-45.77	271.20	-0.24	-46.01
O=C([N-]S(=O)(=O)C(F)F)C1(C2CC2)CCC1	REAL250004734390	0	28	-1.0	-42.48	250.27	1.80	-40.68
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CN=C1C(F)F	REAL250004734391	0	23	-1.0	-43.12	241.28	-0.06	-43.18
O=C([N-]S(=O)(=O)C(F)F)C1(C2CCCCC2)CC1	REAL250004734392	0	34	-1.0	-43.51	288.05	3.17	-40.34
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734393	0	24	-1.0	-50.89	243.89	-0.02	-50.91
COC(=O)C1=CC(C)=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004734394	0	27	-1.0	-40.37	274.92	0.33	-40.04
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734395	0	29	-1.0	-42.75	264.02	0.01	-42.74
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734396	0	28	-1.0	-52.35	259.88	-2.91	-55.26
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734397	0	28	-1.0	-41.87	252.46	1.49	-40.38
O=C([N-]S(=O)(=O)C(F)F)C1=NSC2=CC=CC=C21	REAL250004734398	0	23	-1.0	-47.24	246.93	0.80	-46.44
O=C(C[C@@H]1C[C@H]1C1=CC=CC=C1)[N-]S(=O)(=O)C(F)F	REAL250004734399	0	31	-1.0	-42.30	288.41	3.67	-38.63
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734400	0	25	-1.0	-48.17	255.63	-0.35	-48.52
COC1=CC(OC)=NC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734401	0	27	-1.0	-43.20	273.82	-4.76	-47.96
O=C([N-]S(=O)(=O)C(F)F)C1C2CCC(=O)C21	REAL250004734402	0	24	-1.0	-41.50	228.37	0.12	-41.38
O=C([N-]S(=O)(=O)C(F)F)C1=NN2CCCC(=O)C2=C1	REAL250004734403	0	27	-1.0	-52.80	266.38	-0.67	-53.47
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1C	REAL250004734404	0	29	-1.0	-45.19	276.31	2.13	-43.06
CCN1N=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1C1CC1	REAL250004734405	0	31	-1.0	-51.17	293.66	1.48	-49.69
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734406	0	25	-1.0	-51.46	254.07	-2.96	-54.42
CN1C=NC2=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C21	REAL250004734407	0	26	-1.0	-49.11	261.84	1.36	-47.75
CC1=NNC2=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CC=C12	REAL250004734408	0	27	-1.0	-48.60	264.09	0.33	-48.27
O=C([N-]S(=O)(=O)C(F)F)C1CCOC2(CCCC2)C1	REAL250004734409	0	35	-1.0	-41.93	292.18	1.14	-40.79
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC(C)=C1C#N	REAL250004734410	0	28	-1.0	-38.96	276.75	2.36	-36.60
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734411	0	28	-1.0	-39.16	262.07	-0.10	-39.26
CN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)N(C)C1=O	REAL250004734412	0	25	-1.0	-42.87	249.35	-0.40	-43.27
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C(F)F	REAL250004734413	0	22	-1.0	-39.17	231.01	-1.28	-40.45
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004734414	0	30	-1.0	-39.95	288.53	-0.95	-40.90
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)C(F)F)C(=O)N1	REAL250004734415	0	30	-1.0	-55.18	282.64	-0.40	-55.58
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734416	0	25	-1.0	-51.02	254.56	1.51	-49.51
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C(F)F	REAL250004734417	0	28	-1.0	-40.81	252.07	1.70	-39.11
O=C([N-]S(=O)(=O)C(F)F)C1=C(C(F)F)SC=C1	REAL250004734418	0	21	-1.0	-49.19	236.69	0.83	-48.36
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)C=C1Cl	REAL250004734419	0	27	-1.0	-40.54	275.55	2.64	-37.90
CC1=CC(C)=NN1CCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734420	0	33	-1.0	-45.97	306.52	1.41	-44.56
O=C([N-]S(=O)(=O)C(F)F)C1=NC=CC2=CC=CN=C21	REAL250004734421	0	25	-1.0	-58.30	252.79	-0.16	-58.46
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C(F)F)CCO1	REAL250004734422	0	34	-1.0	-41.33	292.28	0.82	-40.51
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=C1CCOC2	REAL250004734423	0	29	-1.0	-45.54	265.85	1.00	-44.54
O=C(CC1CCCC1(F)F)[N-]S(=O)(=O)C(F)F	REAL250004734424	0	27	-1.0	-47.27	252.78	1.21	-46.06
COC1(C(=O)[N-]S(=O)(=O)C(F)F)CS(=O)(=O)C1	REAL250004734425	0	25	-1.0	-42.42	252.13	-4.89	-47.31
O=C(CC1CCC(C2CC2)O1)[N-]S(=O)(=O)C(F)F	REAL250004734426	0	32	-1.0	-46.97	288.93	1.87	-45.10
O=C([N-]S(=O)(=O)C(F)F)C1CC[C@@H]2C[C@@H]2CC1	REAL250004734427	0	31	-1.0	-41.15	265.41	2.36	-38.79
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734428	0	25	-1.0	-41.16	254.55	1.97	-39.19
CCCCC1(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004734429	0	30	-1.0	-43.07	274.37	2.25	-40.82
CC1=CC(CC(=O)[N-]S(=O)(=O)C(F)F)=NO1	REAL250004734430	0	23	-1.0	-48.36	236.24	-0.26	-48.62
COC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CN=C1F	REAL250004734431	0	24	-1.0	-41.56	248.57	-0.45	-42.01
CC1=CC(Cl)=NC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734432	0	23	-1.0	-44.49	251.91	0.16	-44.33
CC1(C2=CC=CC=C2C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004734433	0	31	-1.0	-43.77	281.83	3.49	-40.28
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734434	0	35	-1.0	-37.99	271.00	2.23	-35.76
N#CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCSCC1	REAL250004734435	0	26	-1.0	-35.36	255.76	0.60	-34.76
O=C([N-]S(=O)(=O)C(F)F)[C@]12C[C@H]1COC21CCC1	REAL250004734436	0	30	-1.0	-40.71	271.12	0.64	-40.07
CC1=NOC(CC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734437	0	23	-1.0	-42.69	237.01	-0.26	-42.95
NC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734438	0	28	-1.0	-38.24	269.94	-0.30	-38.54
CC1=CC(C#N)=CC(C)=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734439	0	28	-1.0	-40.60	278.97	2.18	-38.42
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1CC[C@H](C(F)(F)F)O1	REAL250004734440	0	25	-1.0	-44.91	255.63	0.14	-44.77
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734441	0	28	-1.0	-41.61	271.53	0.57	-41.04
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CC=CN2C=N1	REAL250004734442	0	24	-1.0	-50.24	245.59	2.31	-47.93
O=C([N-]S(=O)(=O)C(F)F)C1=C2C=COC2=C(F)C=C1	REAL250004734443	0	24	-1.0	-43.73	249.23	1.33	-42.40
C=CC1(CC(=O)[N-]S(=O)(=O)C(F)F)CCCCC1	REAL250004734444	0	34	-1.0	-39.45	276.48	2.23	-37.22
O=C([N-]S(=O)(=O)C(F)F)C1=C2OC=CC2=CC(F)=C1	REAL250004734445	0	24	-1.0	-47.09	251.02	1.99	-45.10
CC1=C2C=C(C(=O)[N-]S(=O)(=O)C(F)F)OC2=CC=C1	REAL250004734446	0	27	-1.0	-45.27	268.16	1.89	-43.38
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734447	0	30	-1.0	-49.79	282.34	0.71	-49.08
O=C([N-]S(=O)(=O)C(F)F)C1=CN(C2CCC2)N=C1	REAL250004734448	0	28	-1.0	-43.58	267.42	0.64	-42.94
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=NC=CC=C2O1	REAL250004734449	0	23	-1.0	-45.83	242.04	-0.56	-46.39
O=C([N-]S(=O)(=O)C(F)F)C1=CC=NN1C1CCC1	REAL250004734450	0	28	-1.0	-41.72	262.19	1.45	-40.27
CC1=C(C=CC(=O)[N-]S(=O)(=O)C(F)F)SC=N1	REAL250004734451	0	24	-1.0	-42.81	254.81	-0.16	-42.97
O=C(C=CC1=CC=C(Cl)C=C1)[N-]S(=O)(=O)C(F)F	REAL250004734452	0	25	-1.0	-40.88	266.73	2.58	-38.30
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=C1OCC2	REAL250004734453	0	26	-1.0	-52.62	252.64	1.67	-50.95
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C(C(C)(C)C)O1	REAL250004734454	0	33	-1.0	-43.61	302.76	2.41	-41.20
CC1=CC(CCC(=O)[N-]S(=O)(=O)C(F)F)=NO1	REAL250004734455	0	26	-1.0	-42.55	258.39	0.47	-42.08
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734456	0	32	-1.0	-43.56	273.60	-0.68	-44.24
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734456	1	33	0.0	-35.22	273.87	1.29	-33.93
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734456	1	33	0.0	-36.28	274.67	1.35	-34.93
O=C(C=CC1=CN=CC(F)=C1)[N-]S(=O)(=O)C(F)F	REAL250004734457	0	24	-1.0	-40.09	251.31	0.36	-39.73
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734458	0	28	-1.0	-39.52	256.36	-0.58	-40.10
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734459	0	30	-1.0	-42.57	274.10	2.60	-39.97
COC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=NC=N1	REAL250004734460	0	23	-1.0	-41.75	240.87	-2.68	-44.43
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734461	0	23	-1.0	-44.15	240.71	-4.45	-48.60
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1CSCC(=O)N1	REAL250004734462	0	23	-1.0	-37.76	239.88	-2.78	-40.54
CC1=C(OCC(=O)[N-]S(=O)(=O)C(F)F)C(=O)C=CO1	REAL250004734463	0	27	-1.0	-55.17	272.14	0.68	-54.49
CC(C)(CC(=O)[N-]S(=O)(=O)C(F)F)C(F)F	REAL250004734464	0	26	-1.0	-37.83	243.24	0.53	-37.30
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734465	0	25	-1.0	-43.62	244.00	-1.08	-44.70
O=C([N-]S(=O)(=O)C(F)F)C1=CC(C(F)F)=NC=N1	REAL250004734466	0	22	-1.0	-41.09	241.96	-0.24	-41.33
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(C(F)(F)F)O1	REAL250004734467	0	21	-1.0	-38.61	241.29	0.10	-38.51
O=C([N-]S(=O)(=O)C(F)F)C1CCCCC1F	REAL250004734468	0	27	-1.0	-43.84	247.46	1.18	-42.66
CCC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC(Cl)=N1	REAL250004734469	0	26	-1.0	-37.79	272.02	1.03	-36.76
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734470	0	33	-1.0	-43.57	274.25	1.65	-41.92
CCC1=NOC(COCC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734471	0	29	-1.0	-47.40	287.62	-1.96	-49.36
CC1=CN=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C)=C1	REAL250004734472	0	26	-1.0	-46.65	251.04	0.33	-46.32
CC(C)C1(C(=O)[N-]S(=O)(=O)C(F)F)COC1	REAL250004734473	0	28	-1.0	-41.35	250.22	-1.00	-42.35
O=C(C=CCl)NCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734474	0	25	-1.0	-44.57	269.90	-1.96	-46.53
O=C([N-]S(=O)(=O)C(F)F)C1=C2C=COC2=CC=N1	REAL250004734475	0	23	-1.0	-49.45	238.77	-0.63	-50.08
CCCC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC(=O)N1	REAL250004734476	0	30	-1.0	-46.88	287.05	-0.06	-46.94
O=C([N-]S(=O)(=O)C(F)F)C12CCOC1CCCC2	REAL250004734477	0	32	-1.0	-43.52	266.89	0.45	-43.07
CCOC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734478	0	30	-1.0	-48.05	287.58	-0.54	-48.59
CC1=CN=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1C	REAL250004734479	0	26	-1.0	-48.04	252.28	0.27	-47.77
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004734480	0	34	0.0	-61.43	295.61	1.28	-60.15
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C(F)C(Cl)=C1	REAL250004734481	0	20	-1.0	-34.42	235.29	-0.39	-34.81
O=C([N-]S(=O)(=O)C(F)F)C1=CN2CCCCC2=N1	REAL250004734482	0	28	-1.0	-51.97	263.29	0.97	-51.00
CC1=NC2=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CNC2=N1	REAL250004734483	0	26	-1.0	-65.34	259.90	-0.18	-65.52
CC1=NC2=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CN=C2N1	REAL250004734483	1	26	-1.0	-54.16	260.06	-0.18	-54.34
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734484	0	28	-1.0	-41.23	268.49	1.21	-40.02
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(CC2CC2)S1	REAL250004734485	0	28	-1.0	-43.39	283.81	3.04	-40.35
O=C(CC1CCCOCC1)[N-]S(=O)(=O)C(F)F	REAL250004734486	0	31	-1.0	-39.98	262.98	-0.17	-40.15
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004734487	0	25	-1.0	-43.55	256.44	0.08	-43.47
CC12CCC(C(=O)[N-]S(=O)(=O)C(F)F)(CC1)CO2	REAL250004734488	0	32	-1.0	-41.18	274.75	0.26	-40.92
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004734489	0	33	-1.0	-42.60	276.45	2.02	-40.58
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(F)F)SN=N1	REAL250004734490	0	25	-1.0	-36.05	258.10	-0.65	-36.70
CC1(C2=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C2)CC1	REAL250004734491	0	31	-1.0	-45.76	284.17	3.44	-42.32
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC(F)=CC(F)=C1	REAL250004734492	0	27	-1.0	-38.63	269.83	2.20	-36.43
CN1C=C(CC(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004734493	0	23	-1.0	-53.63	236.12	-1.90	-55.53
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734494	0	26	-1.0	-39.65	258.41	0.52	-39.13
CC1(C)C(CC(=O)[N-]S(=O)(=O)C(F)F)C1(C)C	REAL250004734495	0	33	-1.0	-42.01	283.01	2.19	-39.82
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)C(F)F)C2)C1	REAL250004734496	0	34	-1.0	-41.30	293.03	2.72	-38.58
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C(F)F)CC(C)(C)C1	REAL250004734497	0	36	-1.0	-42.01	297.06	2.58	-39.43
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(OC)=N1	REAL250004734498	0	28	-1.0	-45.24	274.83	-2.45	-47.69
CC(C)CC(C(=O)[N-]S(=O)(=O)C(F)F)C(C)C	REAL250004734499	0	35	-1.0	-40.90	289.74	2.95	-37.95
CC1(C)C2CCC(C2)C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734500	0	34	-1.0	-43.07	274.89	2.21	-40.86
NC(=O)C1=CC=CC(CC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734501	0	28	-1.0	-49.74	274.63	-1.68	-51.42
C[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)N1C=NN=N1	REAL250004734502	0	22	-1.0	-34.57	226.36	-1.83	-36.40
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C(F)F)CCC1	REAL250004734503	0	28	-1.0	-39.40	258.21	1.53	-37.87
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(F)=C1	REAL250004734504	0	22	-1.0	-42.83	243.05	1.42	-41.41
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=N1	REAL250004734505	0	24	-1.0	-47.23	249.82	-3.97	-51.20
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734506	0	24	-1.0	-56.04	248.47	-4.15	-60.19
CC1(OCC(=O)[N-]S(=O)(=O)C(F)F)CCCC1	REAL250004734507	0	31	-1.0	-44.15	273.68	1.23	-42.92
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CC=CC=C2C=N1	REAL250004734508	0	26	-1.0	-50.15	259.77	1.34	-48.81
O=C(CCC1CC(F)(F)C1)[N-]S(=O)(=O)C(F)F	REAL250004734509	0	27	-1.0	-39.04	263.01	1.58	-37.46
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C1F	REAL250004734510	0	23	-1.0	-45.52	240.32	-0.36	-45.88
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004734511	0	26	-1.0	-41.90	242.09	-0.60	-42.50
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734512	0	30	-1.0	-40.35	273.20	2.04	-38.31
O=C(COC1=CC=C(F)C=N1)[N-]S(=O)(=O)C(F)F	REAL250004734513	0	24	-1.0	-41.83	252.92	-1.16	-42.99
CC1(C)COCC(CC(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004734514	0	32	-1.0	-45.01	282.50	-0.23	-45.24
CC1(C)CC(C(=O)[N-]S(=O)(=O)C(F)F)CCO1	REAL250004734515	0	31	-1.0	-41.46	268.04	-0.15	-41.61
O=C(CCCCC(F)(F)F)[N-]S(=O)(=O)C(F)F	REAL250004734516	0	26	-1.0	-39.01	262.70	1.28	-37.73
O=C([N-]S(=O)(=O)C(F)F)[C@H]1C[C@@H](OC(F)F)C1	REAL250004734517	0	25	-1.0	-42.14	252.35	-0.82	-42.96
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734518	0	32	-1.0	-47.98	292.80	1.66	-46.32
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734519	0	30	-1.0	-39.85	266.17	1.90	-37.95
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1CCC[C@H]1C1CC1	REAL250004734520	0	31	-1.0	-43.13	271.68	2.41	-40.72
COC1CCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734521	0	28	-1.0	-46.45	255.36	-0.27	-46.72
O=C([N-]S(=O)(=O)C(F)F)C1CC2CCCC21	REAL250004734522	0	28	-1.0	-41.59	244.63	1.54	-40.05
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734523	0	27	-1.0	-46.47	261.62	0.50	-45.97
CCCCC1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004734524	0	29	-1.0	-41.85	290.25	1.08	-40.77
CCC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004734525	0	23	-1.0	-46.72	246.84	-0.75	-47.47
O=C([N-]S(=O)(=O)C(F)F)C1CCC2CC2CC1	REAL250004734526	0	31	-1.0	-41.25	256.47	2.07	-39.18
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)C(F)F	REAL250004734527	0	31	-1.0	-40.05	266.03	2.21	-37.84
O=C([N-]S(=O)(=O)C(F)F)C1=CCCOCC1	REAL250004734528	0	26	-1.0	-42.74	240.59	-0.50	-43.24
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734529	0	31	-1.0	-43.89	269.35	2.12	-41.77
COCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCCO1	REAL250004734530	0	32	-1.0	-44.14	280.26	-1.13	-45.27
O=C([N-]S(=O)(=O)C(F)F)[C@]12CCO[C@@H]1CCCCC2	REAL250004734531	0	35	-1.0	-42.43	266.06	0.91	-41.52
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)C(F)F	REAL250004734532	0	24	-1.0	-43.17	244.89	0.30	-42.87
CSC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734533	0	28	-1.0	-44.81	277.55	2.46	-42.35
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(C2CC2)O1	REAL250004734534	0	25	-1.0	-44.83	253.53	1.29	-43.54
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)C(C)=C1	REAL250004734535	0	31	-1.0	-42.30	286.34	1.34	-40.96
CN1N=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1C(F)F	REAL250004734536	0	24	-1.0	-47.74	250.75	-0.72	-48.46
CC(C)CC1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004734537	0	29	-1.0	-42.08	286.90	0.98	-41.10
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C2SCCN12	REAL250004734538	0	23	-1.0	-44.65	244.52	0.08	-44.57
O=C([N-]S(=O)(=O)C(F)F)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004734539	0	29	-1.0	-43.77	255.56	2.17	-41.60
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734540	0	31	-1.0	-42.14	268.08	2.17	-39.97
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734541	0	30	-1.0	-43.61	273.46	3.05	-40.56
COC12CCC(C(=O)[N-]S(=O)(=O)C(F)F)(CC1)CC2	REAL250004734542	0	35	-1.0	-40.84	288.32	0.63	-40.21
CC(=O)N1CSC[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734543	0	26	-1.0	-52.38	258.69	-0.05	-52.43
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734544	0	24	-1.0	-60.98	242.57	0.47	-60.51
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2SC=NC2=C1	REAL250004734545	0	23	-1.0	-46.25	248.73	0.35	-45.90
O=C(CC1=NOC(C2CC2)=C1)[N-]S(=O)(=O)C(F)F	REAL250004734546	0	27	-1.0	-48.09	267.89	1.32	-46.77
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C(F)F	REAL250004734547	0	25	-1.0	-43.24	250.02	2.06	-41.18
O=C(C=CC1=CC=CC=C1Cl)[N-]S(=O)(=O)C(F)F	REAL250004734548	0	25	-1.0	-44.80	264.27	2.49	-42.31
O=C(C=CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C(F)F	REAL250004734549	0	25	-1.0	-42.18	256.43	2.13	-40.05
CC1=NC=C([N+](=O)[O-])N1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734550	0	26	-1.0	-44.22	267.55	1.85	-42.37
COC1=CC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734551	0	26	-1.0	-44.14	265.80	1.76	-42.38
O=C(COC1CCCCCC1)[N-]S(=O)(=O)C(F)F	REAL250004734552	0	34	-1.0	-42.87	288.75	1.90	-40.97
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004734553	0	31	-1.0	-41.58	260.62	2.10	-39.48
COC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCCCC1	REAL250004734554	0	34	-1.0	-41.28	276.87	0.78	-40.50
CC(=O)NC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C(C)C	REAL250004734555	0	33	-1.0	-38.96	282.53	-0.81	-39.77
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC=C1C1CCC1	REAL250004734556	0	31	-1.0	-46.27	278.70	3.40	-42.87
CC1(C2=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C2)CC1	REAL250004734557	0	31	-1.0	-43.92	284.15	3.45	-40.47
CC(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004734558	0	30	-1.0	-43.37	290.84	2.73	-40.64
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(OC2CC2)C=C1	REAL250004734559	0	29	-1.0	-43.49	278.17	1.94	-41.55
O=C([N-]S(=O)(=O)C(F)F)C1=NC=CC2=NC=NC=C21	REAL250004734560	0	24	-1.0	-41.00	244.46	-0.86	-41.86
COC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734561	0	25	-1.0	-44.72	262.91	1.94	-42.78
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734562	0	23	-1.0	-41.25	236.22	-0.49	-41.74
O=C([N-]S(=O)(=O)C(F)F)C1=CN2CCOCC2=C1	REAL250004734563	0	27	-1.0	-48.46	259.61	-0.27	-48.73
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)C(F)F	REAL250004734564	0	31	-1.0	-41.05	267.66	2.40	-38.65
CC1=NSC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734565	0	20	-1.0	-39.38	225.45	-0.89	-40.27
O=C([N-]S(=O)(=O)C(F)F)C1=C2C=CC=CN2C=N1	REAL250004734566	0	24	-1.0	-57.83	244.23	2.08	-55.75
CC1=CC=CN2N=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C12	REAL250004734567	0	27	-1.0	-52.38	268.26	1.15	-51.23
CN1N=CC2=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C21	REAL250004734568	0	26	-1.0	-40.32	261.85	-1.00	-41.32
CCOCCOCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734569	0	31	-1.0	-40.69	291.08	-1.17	-41.86
CC1(OCC(=O)[N-]S(=O)(=O)C(F)F)CCOCC1	REAL250004734570	0	32	-1.0	-43.95	279.84	-0.53	-44.48
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@H]1C1CCCO1	REAL250004734571	0	29	-1.0	-45.23	268.64	0.32	-44.91
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCNC(=O)C1	REAL250004734572	0	28	-1.0	-46.70	255.61	-2.57	-49.27
CC1=CSC(CC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734573	0	24	-1.0	-40.77	251.95	1.33	-39.44
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)C(C)(C)C	REAL250004734574	0	33	-1.0	-38.47	284.40	-0.42	-38.89
O=C([N-]S(=O)(=O)C(F)F)C1CC2(CC2(F)F)C1	REAL250004734575	0	25	-1.0	-37.71	252.33	1.39	-36.32
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC=C1C1CC1	REAL250004734576	0	28	-1.0	-45.57	261.49	2.96	-42.61
O=C([N-]S(=O)(=O)C(F)F)C1(C2CCCO2)CCCO1	REAL250004734577	0	33	-1.0	-45.10	285.46	0.19	-44.91
O=C(C=CC1=NC=CS1)[N-]S(=O)(=O)C(F)F	REAL250004734578	0	21	-1.0	-42.20	237.64	-0.58	-42.78
O=C(C=CC1=CC=C(F)C=C1F)[N-]S(=O)(=O)C(F)F	REAL250004734579	0	25	-1.0	-42.64	261.92	2.17	-40.47
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1C	REAL250004734580	0	28	-1.0	-44.12	267.16	1.02	-43.10
COC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CS1	REAL250004734581	0	22	-1.0	-49.76	238.77	0.20	-49.56
O=C([N-]S(=O)(=O)C(F)F)C1C(F)(F)C12CCC2	REAL250004734582	0	25	-1.0	-40.60	248.81	1.40	-39.20
COCC1(CC(=O)[N-]S(=O)(=O)C(F)F)CCCC1	REAL250004734583	0	34	-1.0	-41.01	289.59	0.78	-40.23
O=C([N-]S(=O)(=O)C(F)F)C1=NN2C=CNC(=O)C2=C1	REAL250004734584	0	24	-1.0	-55.47	251.89	-2.50	-57.97
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734585	0	27	-1.0	-41.60	258.11	-1.16	-42.76
CC(=O)NC1CCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004734586	0	34	-1.0	-47.58	302.17	-0.56	-48.14
C[C@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734587	0	36	-1.0	-40.92	299.12	3.03	-37.89
CC1=CC(COCC(=O)[N-]S(=O)(=O)C(F)F)=NO1	REAL250004734588	0	27	-1.0	-43.66	270.75	0.00	-43.66
CCCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C)=N1	REAL250004734589	0	30	-1.0	-44.53	283.26	0.85	-43.68
CCCN1N=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1C	REAL250004734590	0	30	-1.0	-43.78	281.79	0.76	-43.02
O=C(COCC(F)(F)F)[N-]S(=O)(=O)C(F)F	REAL250004734591	0	21	-1.0	-43.62	234.22	-0.76	-44.38
CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCO1	REAL250004734592	0	31	-1.0	-38.88	268.37	-0.03	-38.91
CC(=O)N[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004734593	0	34	-1.0	-43.56	297.76	-0.16	-43.72
O=C([N-]S(=O)(=O)C(F)F)C1CC2(C1)CC1(CCC1)C2	REAL250004734594	0	35	-1.0	-41.10	304.52	3.56	-37.54
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734595	0	28	-1.0	-44.28	265.41	2.85	-41.43
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)C(F)F)CC2	REAL250004734596	0	34	-1.0	-43.89	275.97	2.50	-41.39
O=C([N-]S(=O)(=O)C(F)F)C1(C2CCCO2)CCC1	REAL250004734597	0	32	-1.0	-46.06	276.47	1.67	-44.39
O=C([N-]S(=O)(=O)C(F)F)[C@]12CC(=O)N[C@H]1CCCC2	REAL250004734598	0	32	-1.0	-44.13	279.34	-1.47	-45.60
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(C2CCC2)N=C1	REAL250004734599	0	30	-1.0	-41.71	278.51	1.71	-40.00
N#CC1=CN(CC(=O)[N-]S(=O)(=O)C(F)F)N=C1	REAL250004734600	0	22	-1.0	-44.46	241.56	-0.57	-45.03
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)C(F)F)SC2=N1	REAL250004734601	0	24	-1.0	-39.66	258.54	1.34	-38.32
O=C(CCC1=CON=C1)[N-]S(=O)(=O)C(F)F	REAL250004734602	0	23	-1.0	-39.76	236.46	-0.25	-40.01
CC1=CC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734603	0	30	-1.0	-41.56	278.67	1.85	-39.71
O=C([N-]S(=O)(=O)C(F)F)C1C2CCOCC21	REAL250004734604	0	26	-1.0	-42.72	243.90	-0.52	-43.24
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004734605	0	27	-1.0	-41.85	263.04	1.15	-40.70
CC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004734606	0	33	-1.0	-40.18	296.34	3.44	-36.74
CCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C(C)O1	REAL250004734607	0	27	-1.0	-44.21	261.84	1.23	-42.98
CCC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C(C)O1	REAL250004734608	0	27	-1.0	-43.31	261.84	1.23	-42.08
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734609	0	29	-1.0	-47.58	263.44	1.07	-46.51
CN1N=NC2=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C21	REAL250004734610	0	26	-1.0	-41.87	255.59	-0.96	-42.83
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734611	0	25	-1.0	-38.68	235.92	-1.23	-39.91
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734612	0	28	-1.0	-49.56	272.86	0.68	-48.88
O=C([N-]S(=O)(=O)C(F)F)C1=COC2=C1C(=O)NCC2	REAL250004734613	0	26	-1.0	-62.80	257.00	-1.25	-64.05
O=C(COCCC1=CC=CS1)[N-]S(=O)(=O)C(F)F	REAL250004734614	0	28	-1.0	-42.82	286.28	1.70	-41.12
COC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCOC1	REAL250004734615	0	32	-1.0	-42.80	282.02	0.02	-42.78
CN1C=CC2=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=C21	REAL250004734616	0	28	-1.0	-49.71	271.34	2.73	-46.98
O=C([N-]S(=O)(=O)C(F)F)C1=C(F)C=C2OC=CC2=C1	REAL250004734617	0	24	-1.0	-47.26	249.57	1.36	-45.90
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734618	0	35	-1.0	-40.17	292.53	2.30	-37.87
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004734619	0	31	-1.0	-43.08	289.40	3.59	-39.49
CCCC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C(C)O1	REAL250004734620	0	30	-1.0	-43.15	283.34	2.01	-41.14
CN1C=CC2=CC=NC(C(=O)[N-]S(=O)(=O)C(F)F)=C21	REAL250004734621	0	27	-1.0	-49.73	264.05	0.42	-49.31
CCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)OC=N1	REAL250004734622	0	23	-1.0	-42.13	234.28	-3.12	-45.25
O=C([N-]S(=O)(=O)C(F)F)C1=C(C2CCC2)OC=N1	REAL250004734623	0	27	-1.0	-46.82	260.66	-1.73	-48.55
O=C(CCC1=CC=C(Cl)N=C1)[N-]S(=O)(=O)C(F)F	REAL250004734624	0	26	-1.0	-39.23	273.19	0.99	-38.24
CC(C)(C)C1=CN=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734625	0	32	-1.0	-42.21	289.19	1.48	-40.73
O=C([N-]S(=O)(=O)C(F)F)C1CCCC12CCOCC2	REAL250004734626	0	35	-1.0	-43.79	286.27	0.70	-43.09
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=NC=CC=C2N=C1	REAL250004734627	0	25	-1.0	-45.61	254.03	-0.54	-46.15
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=CS1	REAL250004734628	0	20	-1.0	-46.00	220.46	-1.47	-47.47
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734629	0	30	-1.0	-42.74	262.47	1.28	-41.46
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(F)F)N(C)N=C1	REAL250004734630	0	30	-1.0	-41.62	276.01	1.10	-40.52
O=C([N-]S(=O)(=O)C(F)F)C1=CSC2=NC=CN12	REAL250004734631	0	21	-1.0	-39.19	233.04	0.74	-38.45
CSC(C(=O)[N-]S(=O)(=O)C(F)F)C(C)C	REAL250004734632	0	27	-1.0	-41.97	253.80	0.68	-41.29
NC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004734633	0	23	-1.0	-39.88	245.36	-5.96	-45.84
CN1N=C(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734634	0	31	-1.0	-41.22	283.99	1.65	-39.57
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC(C)=N1	REAL250004734635	0	26	-1.0	-41.85	256.08	0.41	-41.44
O=C([N-]S(=O)(=O)C(F)F)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004734636	0	28	-1.0	-41.70	273.37	2.92	-38.78
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=C(F)C=C1	REAL250004734637	0	27	-1.0	-39.54	263.42	2.13	-37.41
O=C([N-]S(=O)(=O)C(F)F)C1CCCC2=NC=NN21	REAL250004734638	0	27	-1.0	-46.15	255.25	1.15	-45.00
CC(C)(OCC(F)(F)F)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734639	0	27	-1.0	-44.98	267.95	0.38	-44.60
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1CCC[C@H]1C(F)(F)F	REAL250004734640	0	27	-1.0	-40.70	260.83	1.35	-39.35
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)N=C1	REAL250004734641	0	30	-1.0	-46.63	284.96	0.12	-46.51
COCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCO1	REAL250004734642	0	29	-1.0	-45.78	268.27	-1.92	-47.70
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)C(F)F)CC2	REAL250004734643	0	34	-1.0	-43.89	275.97	2.50	-41.39
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734644	0	25	-1.0	-49.74	244.82	0.18	-49.56
C#CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC1	REAL250004734645	0	26	-1.0	-42.83	248.26	1.37	-41.46
CN1C=CC(C(C)(C)C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734646	0	30	-1.0	-45.66	279.75	0.36	-45.30
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC(C#N)C1	REAL250004734647	0	25	-1.0	-54.07	241.93	0.51	-53.56
CCC1=NN(C)C(CC)=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734648	0	33	-1.0	-47.44	306.74	1.10	-46.34
O=C(C=CC1=CC=C(F)N=C1)[N-]S(=O)(=O)C(F)F	REAL250004734649	0	24	-1.0	-41.46	251.31	0.24	-41.22
O=C([N-]S(=O)(=O)C(F)F)C1(N2C=CN=N2)CC1	REAL250004734650	0	24	-1.0	-38.63	242.71	-0.86	-39.49
O=C([N-]S(=O)(=O)C(F)F)C12CCC(CC1)CC2	REAL250004734651	0	31	-1.0	-43.37	262.68	1.90	-41.47
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=NC=NN2C=C1	REAL250004734652	0	23	-1.0	-41.60	239.74	1.37	-40.23
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004734653	0	29	-1.0	-42.48	250.46	-0.42	-42.90
CN1N=CC2=C(C(=O)[N-]S(=O)(=O)C(F)F)N=CN=C21	REAL250004734654	0	25	-1.0	-40.67	255.46	-0.32	-40.99
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=C(SC=C2)S1	REAL250004734655	0	21	-1.0	-42.69	246.29	1.37	-41.32
CC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734656	0	24	-1.0	-44.80	251.64	2.10	-42.70
CCC(CCOC)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734657	0	30	-1.0	-41.39	269.84	-0.39	-41.78
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734658	0	24	-1.0	-42.25	240.35	-0.94	-43.19
O=C([N-]S(=O)(=O)C(F)F)C1=CC=NN1CCF	REAL250004734659	0	24	-1.0	-38.31	245.04	0.10	-38.21
CCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=CS1	REAL250004734660	0	23	-1.0	-46.39	241.94	-0.70	-47.09
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C2SC=CN12	REAL250004734661	0	21	-1.0	-45.24	234.26	0.60	-44.64
CC1=NC=C(CCC(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004734662	0	26	-1.0	-40.26	268.19	0.29	-39.97
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC2=CC=CC=C2C1	REAL250004734663	0	31	-1.0	-42.01	282.27	3.11	-38.90
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734664	0	27	-1.0	-50.26	264.36	0.24	-50.02
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734665	0	30	-1.0	-41.25	276.58	1.38	-39.87
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734666	0	23	-1.0	-35.74	234.65	0.19	-35.55
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734667	0	25	-1.0	-45.91	242.68	1.79	-44.12
O=C([N-]S(=O)(=O)C(F)F)C1(CC(F)F)CCC1	REAL250004734668	0	27	-1.0	-45.40	254.26	1.08	-44.32
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004734669	0	25	-1.0	-36.86	245.11	1.28	-35.58
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=C(CCCC2)O1	REAL250004734670	0	28	-1.0	-45.57	263.65	1.55	-44.02
O=C(CN1CCNC(=O)C1)[N-]S(=O)(=O)C(F)F	REAL250004734671	0	27	-1.0	-47.03	248.05	-5.43	-52.46
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734672	0	25	-1.0	-42.19	242.88	-2.94	-45.13
CCC1CC(C(=O)[N-]S(=O)(=O)C(F)F)CCC1=O	REAL250004734673	0	32	-1.0	-40.45	281.76	1.60	-38.85
O=C([N-]S(=O)(=O)C(F)F)C1=C2C=COC2=CC=C1F	REAL250004734674	0	24	-1.0	-51.34	253.11	1.15	-50.19
N#CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC12CCOCC2	REAL250004734675	0	30	-1.0	-39.68	278.58	0.16	-39.52
N#CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC12CCC2	REAL250004734676	0	26	-1.0	-40.02	257.71	1.51	-38.51
O=C([N-]S(=O)(=O)C(F)F)C1CC2(C1)CCOC2	REAL250004734677	0	29	-1.0	-41.39	262.02	-0.33	-41.72
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2CCCC2=N1	REAL250004734678	0	27	-1.0	-48.69	259.08	0.93	-47.76
CC1(C)CC(=O)NCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734679	0	31	-1.0	-38.44	269.13	-1.96	-40.40
O=C([N-]S(=O)(=O)C(F)F)C1=COC2=C1CCCC2	REAL250004734680	0	28	-1.0	-46.71	262.18	1.53	-45.18
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734681	0	33	-1.0	-41.74	280.30	2.10	-39.64
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)C[C@@H]21	REAL250004734682	0	31	-1.0	-42.69	268.28	2.14	-40.55
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004734683	0	27	-1.0	-47.83	263.35	1.09	-46.74
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734684	0	24	-1.0	-47.34	240.34	-0.43	-47.77
O=C([N-]S(=O)(=O)C(F)F)C1=NN2CCNC(=O)C2=C1	REAL250004734685	0	26	-1.0	-53.55	260.72	-3.78	-57.33
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734686	0	26	-1.0	-42.68	258.60	0.31	-42.37
CC(=O)NC(CC(C)C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734687	0	33	-1.0	-51.32	291.23	0.23	-51.09
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C(F)F)CC=CC1	REAL250004734688	0	31	-1.0	-41.99	289.38	1.93	-40.06
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734689	0	29	-1.0	-42.49	280.05	-1.52	-44.01
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=C1CNC2=O	REAL250004734690	0	26	-1.0	-40.31	258.41	-1.64	-41.95
O=C(C[C@@H]1CCC[C@H](C2CC2)O1)[N-]S(=O)(=O)C(F)F	REAL250004734691	0	35	-1.0	-45.78	304.87	2.87	-42.91
O=C([N-]S(=O)(=O)C(F)F)C1=CN(C2COC2)N=N1	REAL250004734692	0	25	-1.0	-46.73	253.69	-3.69	-50.42
O=C([N-]S(=O)(=O)C(F)F)C1=NN(CCF)C=C1	REAL250004734693	0	24	-1.0	-48.48	249.46	-0.38	-48.86
O=C(CCC1=CC=C(F)N=C1)[N-]S(=O)(=O)C(F)F	REAL250004734694	0	26	-1.0	-39.51	262.75	0.51	-39.00
CC1(C)CC(C(=O)[N-]S(=O)(=O)C(F)F)CC(C)(C)O1	REAL250004734695	0	37	-1.0	-40.64	308.16	1.36	-39.28
O=C([N-]S(=O)(=O)C(F)F)C12OC3C4COCC3C1C42	REAL250004734696	0	29	-1.0	-47.20	263.71	-1.41	-48.61
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC(=O)C1	REAL250004734697	0	26	-1.0	-46.35	244.77	0.07	-46.28
CCCC(CC)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734698	0	32	-1.0	-40.61	276.06	1.93	-38.68
O=C([N-]S(=O)(=O)C(F)F)C1=COC2=C1CSC2	REAL250004734699	0	23	-1.0	-43.67	246.73	0.49	-43.18
CC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)C(F)F)C2=C1	REAL250004734700	0	27	-1.0	-48.24	267.22	1.86	-46.38
CC1=CC=C2C(C(=O)[N-]S(=O)(=O)C(F)F)=COC2=C1	REAL250004734701	0	27	-1.0	-47.11	267.19	1.87	-45.24
CC(C)(C)C1=NN(CC(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004734702	0	31	-1.0	-44.36	294.14	-0.81	-45.17
O=C([N-]S(=O)(=O)C(F)F)C1C(F)(F)C12CC2	REAL250004734703	0	22	-1.0	-41.42	236.05	0.97	-40.45
O=C([N-]S(=O)(=O)C(F)F)C(F)C1=CC=C(F)C=C1	REAL250004734704	0	24	-1.0	-39.89	250.48	1.64	-38.25
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734705	0	26	-1.0	-37.41	264.33	-2.84	-40.25
COCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)OC=C1	REAL250004734706	0	25	-1.0	-43.18	252.37	-1.33	-44.51
O=C([N-]S(=O)(=O)C(F)F)C1=CN(CCCF)N=N1	REAL250004734707	0	26	-1.0	-47.58	266.73	-1.07	-48.65
CN1N=CC2=C1SC(C(=O)[N-]S(=O)(=O)C(F)F)=C2	REAL250004734708	0	24	-1.0	-43.23	258.49	0.00	-43.23
O=C([N-]S(=O)(=O)C(F)F)C1CC2C=CCC(C2)C1	REAL250004734709	0	32	-1.0	-39.64	247.84	3.29	-36.35
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734710	0	24	-1.0	-42.68	242.24	-1.56	-44.24
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C(F)F	REAL250004734711	0	23	-1.0	-42.07	231.22	-4.06	-46.13
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734712	0	27	-1.0	-42.77	262.79	-0.38	-43.15
COC(C(=O)[N-]S(=O)(=O)C(F)F)C1CC(F)(F)C1	REAL250004734713	0	28	-1.0	-41.33	274.11	0.89	-40.44
O=C(COC1CCCOC1)[N-]S(=O)(=O)C(F)F	REAL250004734714	0	29	-1.0	-42.44	267.62	-0.93	-43.37
CC(C)(C)C1(C)CC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734715	0	36	-1.0	-42.02	293.74	2.32	-39.70
CC1=CC(CCC(=O)[N-]S(=O)(=O)C(F)F)=NN1C	REAL250004734716	0	30	-1.0	-45.49	284.64	0.54	-44.95
CN1N=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1F	REAL250004734717	0	21	-1.0	-43.14	228.03	-1.43	-44.57
CC1(C)C(C(=O)[N-]S(=O)(=O)C(F)F)C1(F)F	REAL250004734718	0	24	-1.0	-39.27	237.13	0.59	-38.68
O=C([N-]S(=O)(=O)C(F)F)[C@]12CCC[C@H]1CC(=O)C2	REAL250004734719	0	30	-1.0	-46.95	267.70	1.11	-45.84
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2C(=O)NCC2=C1	REAL250004734720	0	26	-1.0	-43.37	259.95	-1.55	-44.92
O=C([N-]S(=O)(=O)C(F)F)C1=NC=C(Cl)C=N1	REAL250004734721	0	19	-1.0	-44.17	225.97	-1.25	-45.42
CCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=NN1CC	REAL250004734722	0	30	-1.0	-44.87	281.77	0.71	-44.16
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)C(F)=C1	REAL250004734723	0	25	-1.0	-41.16	266.37	1.96	-39.20
CCC(CC(=O)[N-]S(=O)(=O)C(F)F)C1CC1	REAL250004734724	0	30	-1.0	-39.89	265.77	1.92	-37.97
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2CCOCC2=C1	REAL250004734725	0	29	-1.0	-44.97	271.43	1.04	-43.93
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1F	REAL250004734726	0	26	-1.0	-44.03	263.47	1.46	-42.57
O=C([N-]S(=O)(=O)C(F)F)C1CC2(CC(=O)N2)C1	REAL250004734727	0	26	-1.0	-43.00	252.83	-3.09	-46.09
O=C([N-]S(=O)(=O)C(F)F)C1CCC2=NN=NN2C1	REAL250004734728	0	26	-1.0	-36.99	250.14	-1.42	-38.41
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734729	0	25	-1.0	-42.90	249.85	-2.31	-45.21
O=C(CN1N=NN=C1C1CC1)[N-]S(=O)(=O)C(F)F	REAL250004734730	0	26	-1.0	-44.52	261.85	-0.55	-45.07
CCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734731	0	24	-1.0	-49.62	258.01	-0.02	-49.64
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)C(F)F	REAL250004734732	0	23	-1.0	-42.64	242.37	0.36	-42.28
COC1=NSC(C=CC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734733	0	25	-1.0	-39.07	269.88	-1.91	-40.98
CCC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCOCC1	REAL250004734734	0	34	-1.0	-39.57	283.34	1.17	-38.40
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734735	0	23	-1.0	-39.37	238.10	-3.27	-42.64
O=C(CCC1CCC(=O)NC1)[N-]S(=O)(=O)C(F)F	REAL250004734736	0	31	-1.0	-42.25	279.54	-1.46	-43.71
O=C([N-]S(=O)(=O)C(F)F)C1=CON=C1C1CCC1	REAL250004734737	0	27	-1.0	-40.70	261.75	0.94	-39.76
O=C([N-]S(=O)(=O)C(F)F)C(F)CC1CCCC1	REAL250004734738	0	30	-1.0	-39.50	270.02	1.92	-37.58
O=C([N-]S(=O)(=O)C(F)F)C1CC2(C1)CCCO2	REAL250004734739	0	29	-1.0	-44.36	262.71	-0.11	-44.47
CC(C)N1CC(C(=O)[N-]S(=O)(=O)C(F)F)CCC1=O	REAL250004734740	0	34	-1.0	-37.94	293.56	0.64	-37.30
O=C(CC1CCCC2(CCC2)O1)[N-]S(=O)(=O)C(F)F	REAL250004734741	0	35	-1.0	-46.77	299.98	2.30	-44.47
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2CNC(=O)C2=C1	REAL250004734742	0	26	-1.0	-54.71	259.91	-1.55	-56.26
O=C([N-]S(=O)(=O)C(F)F)C1CNC(=O)CC12CCC2	REAL250004734743	0	32	-1.0	-44.83	278.91	-1.23	-46.06
COC1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C(F)F)C[C@H]12	REAL250004734744	0	32	-1.0	-41.28	280.66	0.52	-40.76
CC1=CC2=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CC=C2O1	REAL250004734745	0	27	-1.0	-48.97	264.74	2.09	-46.88
O=C([N-]S(=O)(=O)C(F)F)[C@H]1CCC2=CC=CC=C21	REAL250004734746	0	28	-1.0	-42.39	262.50	2.60	-39.79
CC1(C)C2CCC1(CC(=O)[N-]S(=O)(=O)C(F)F)CC2	REAL250004734747	0	37	-1.0	-41.62	294.63	2.82	-38.80
O=C([N-]S(=O)(=O)C(F)F)C1CCC2(CCC2)CC1	REAL250004734748	0	34	-1.0	-41.51	286.09	2.75	-38.76
O=C([N-]S(=O)(=O)C(F)F)C1=C2C=CSC2=CC=C1	REAL250004734749	0	24	-1.0	-45.62	250.35	2.25	-43.37
CC(F)(F)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734750	0	27	-1.0	-44.47	270.90	2.49	-41.98
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2C=CSC2=C1	REAL250004734751	0	24	-1.0	-45.32	254.60	2.34	-42.98
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734752	0	30	-1.0	-42.72	262.73	1.58	-41.14
CCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C)=CO1	REAL250004734753	0	27	-1.0	-46.39	265.47	1.08	-45.31
O=C([N-]S(=O)(=O)C(F)F)C12CCCC1CCC2	REAL250004734754	0	31	-1.0	-44.53	263.63	2.03	-42.50
COC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC(C)=N1	REAL250004734755	0	27	-1.0	-41.16	266.67	-1.71	-42.87
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734756	0	33	-1.0	-38.52	281.16	-0.09	-38.61
O=C(CC1COCCO1)[N-]S(=O)(=O)C(F)F	REAL250004734757	0	26	-1.0	-44.41	245.08	-1.54	-45.95
CC(C)(CC(=O)[N-]S(=O)(=O)C(F)F)C(C)(F)F	REAL250004734758	0	29	-1.0	-37.78	257.02	0.92	-36.86
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734759	0	30	-1.0	-41.47	264.22	1.57	-39.90
O=C(CCC=CBr)[N-]S(=O)(=O)C(F)F	REAL250004734760	0	21	-1.0	-37.81	235.85	0.60	-37.21
CC(CC(=O)[N-]S(=O)(=O)C(F)F)C(F)F	REAL250004734761	0	23	-1.0	-38.29	229.25	0.12	-38.17
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C(C)C=N1	REAL250004734762	0	26	-1.0	-40.66	250.68	0.41	-40.25
CC1=CC(F)=CC(C(C)C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734763	0	30	-1.0	-42.95	284.83	2.80	-40.15
O=C([N-]S(=O)(=O)C(F)F)C1CCCC2=CC=NN21	REAL250004734764	0	28	-1.0	-46.96	260.42	0.44	-46.52
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C2CCCC2=C1	REAL250004734765	0	27	-1.0	-43.65	258.23	1.05	-42.60
CC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734766	0	29	-1.0	-38.24	276.43	1.21	-37.03
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734767	0	31	-1.0	-45.35	271.74	0.47	-44.88
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)C(F)F)N1C	REAL250004734768	0	29	-1.0	-45.23	276.89	1.19	-44.04
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C)=N1	REAL250004734769	0	28	-1.0	-37.79	267.40	0.13	-37.66
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004734770	0	32	-1.0	-43.34	270.39	0.23	-43.11
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004734771	0	28	-1.0	-42.56	258.80	1.83	-40.73
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=NC(C)=N1	REAL250004734772	0	25	-1.0	-43.10	252.06	-0.58	-43.68
O=C([N-]S(=O)(=O)C(F)F)C1(C2CCCCO2)CC1	REAL250004734773	0	32	-1.0	-41.35	281.27	1.23	-40.12
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=NS1	REAL250004734774	0	20	-1.0	-38.02	220.85	-0.66	-38.68
CC1(C)OCC2=C(C(=O)[N-]S(=O)(=O)C(F)F)NN=C21	REAL250004734775	0	29	-1.0	-39.24	276.28	-2.13	-41.37
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)C(F)F	REAL250004734776	0	23	-1.0	-43.77	242.24	-1.29	-45.06
O=C([N-]S(=O)(=O)C(F)F)C1=CN(C2CCCC2)N=C1	REAL250004734777	0	31	-1.0	-43.50	284.93	1.31	-42.19
CCCC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004734778	0	26	-1.0	-46.20	268.34	0.02	-46.18
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1Cl	REAL250004734779	0	24	-1.0	-40.08	253.48	0.20	-39.88
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C(F)C(F)=C1	REAL250004734780	0	20	-1.0	-34.06	225.40	-0.84	-34.90
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1CCC2=CC=CC=C21	REAL250004734781	0	28	-1.0	-43.14	259.98	2.83	-40.31
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C(F)F)=C1F	REAL250004734782	0	24	-1.0	-52.52	247.71	-1.55	-54.07
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734783	0	22	-1.0	-58.16	242.29	-0.78	-58.94
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2CCOC2=C1	REAL250004734784	0	26	-1.0	-47.27	253.54	0.82	-46.45
O=C(CC1C[C@@H]2COC[C@H]12)[N-]S(=O)(=O)C(F)F	REAL250004734785	0	29	-1.0	-39.93	257.08	-0.24	-40.17
O=C(CN1N=NC(C2CC2)=N1)[N-]S(=O)(=O)C(F)F	REAL250004734786	0	26	-1.0	-44.35	263.84	-0.90	-45.25
CC1=CC(=O)N(CCC(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004734787	0	29	-1.0	-45.31	281.93	0.95	-44.36
CCN1C=NC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734788	0	23	-1.0	-53.67	237.87	0.11	-53.56
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734789	0	22	-1.0	-42.55	237.80	-0.28	-42.83
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734790	0	30	-1.0	-41.11	264.23	1.83	-39.28
O=C(CCCC1CCC1)[N-]S(=O)(=O)C(F)F	REAL250004734791	0	30	-1.0	-40.29	271.30	2.19	-38.10
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734792	0	30	0.0	-48.57	261.20	0.88	-47.69
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734792	1	30	0.0	-48.93	261.19	0.89	-48.04
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734793	0	27	-1.0	-37.40	258.79	1.62	-35.78
O=C(C=CCOC1=CC=CC=C1)[N-]S(=O)(=O)C(F)F	REAL250004734794	0	29	-1.0	-43.98	283.22	1.77	-42.21
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C2OC=CC2=C1	REAL250004734795	0	23	-1.0	-43.38	240.02	-1.76	-45.14
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734796	0	30	-1.0	-38.63	262.42	1.46	-37.17
CC(C)(C)O[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734797	0	34	-1.0	-44.19	297.34	0.96	-43.23
CCC(CC(=O)[N-]S(=O)(=O)C(F)F)C1CCC1	REAL250004734798	0	33	-1.0	-40.69	279.91	2.39	-38.30
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734799	0	27	-1.0	-42.73	262.73	0.80	-41.93
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734800	0	27	-1.0	-41.56	262.88	0.84	-40.72
O=C(C=CC1=CC=NC(Cl)=C1)[N-]S(=O)(=O)C(F)F	REAL250004734801	0	24	-1.0	-40.57	261.93	0.76	-39.81
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734802	0	25	-1.0	-42.70	254.22	1.86	-40.84
O=C([N-]S(=O)(=O)C(F)F)C1CC2CCC(C2)C1	REAL250004734803	0	31	-1.0	-41.96	259.77	1.90	-40.06
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734804	0	26	-1.0	-36.36	245.63	-0.01	-36.37
CCCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)OC=N1	REAL250004734805	0	26	-1.0	-42.59	255.77	-2.34	-44.93
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734806	0	26	-1.0	-47.36	251.19	0.29	-47.07
O=C([N-]S(=O)(=O)C(F)F)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004734807	0	27	-1.0	-45.99	259.04	-0.74	-46.73
CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004734808	0	33	-1.0	-41.17	304.47	3.77	-37.40
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC1=O	REAL250004734809	0	30	-1.0	-49.97	281.09	1.09	-48.88
C=CC1(CC(=O)[N-]S(=O)(=O)C(F)F)CCOCC1	REAL250004734810	0	32	-1.0	-38.39	268.19	-0.11	-38.50
CC(=CC1=CC=C(F)C=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734811	0	28	-1.0	-41.35	271.40	2.81	-38.54
CCCCC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004734812	0	29	-1.0	-46.48	289.84	0.81	-45.67
O=C(CF)C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004734813	0	26	-1.0	-47.52	266.50	1.61	-45.91
O=C([N-]S(=O)(=O)C(F)F)C1=C2C=CNC2=CN=C1	REAL250004734814	0	24	-1.0	-50.84	241.48	-0.84	-51.68
CC1(C)CCC(C)(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004734815	0	36	-1.0	-42.95	289.58	2.33	-40.62
CC12CC(C(=O)[N-]S(=O)(=O)C(F)F)(C1)CO2	REAL250004734816	0	26	-1.0	-40.21	246.02	-0.99	-41.20
N#CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC1C(F)(F)F	REAL250004734817	0	22	-1.0	-36.69	246.31	0.43	-36.26
O=C([N-]S(=O)(=O)C(F)F)C12CC(CO1)CCC2	REAL250004734818	0	29	-1.0	-44.59	252.42	-0.31	-44.90
O=C([N-]S(=O)(=O)C(F)F)C12CCOC1CCOC2	REAL250004734819	0	30	-1.0	-46.37	261.33	-0.94	-47.31
CC(=O)CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC1	REAL250004734820	0	32	-1.0	-53.17	281.54	1.88	-51.29
O=C([N-]S(=O)(=O)C(F)F)C(C1CC1)C1CCCO1	REAL250004734821	0	32	-1.0	-38.95	282.37	1.30	-37.65
N#CC1CCCC(CC(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734822	0	31	-1.0	-50.83	276.35	1.80	-49.03
O=C(CC1CCN2C=NC=C2C1)[N-]S(=O)(=O)C(F)F	REAL250004734823	0	31	-1.0	-46.01	278.69	2.44	-43.57
O=C(CCCCCN1C=NN=N1)[N-]S(=O)(=O)C(F)F	REAL250004734824	0	31	-1.0	-51.41	295.50	1.08	-50.33
O=C(CCC1=NC=C(F)C=N1)[N-]S(=O)(=O)C(F)F	REAL250004734825	0	25	-1.0	-40.74	257.89	-0.38	-41.12
O=C([N-]S(=O)(=O)C(F)F)C1=CN=CC2=C1CCCC2	REAL250004734826	0	30	-1.0	-43.47	269.82	1.60	-41.87
CC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C12	REAL250004734827	0	27	-1.0	-48.91	257.77	1.21	-47.70
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=CN=NN21	REAL250004734828	0	23	-1.0	-51.42	237.78	-0.39	-51.81
CC1=C2N=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CN2N=C1	REAL250004734829	0	26	-1.0	-43.68	262.83	0.43	-43.25
O=C([N-]S(=O)(=O)C(F)F)C1=C2SN=CC2=CC=C1	REAL250004734830	0	23	-1.0	-51.32	247.68	1.12	-50.20
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(C(F)F)C=N1	REAL250004734831	0	23	-1.0	-45.22	247.77	-0.02	-45.24
C#CCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC1	REAL250004734832	0	29	-1.0	-43.72	265.50	2.59	-41.13
O=C([N-]S(=O)(=O)C(F)F)C1(C(F)F)CCCO1	REAL250004734833	0	25	-1.0	-38.97	246.81	-1.08	-40.05
O=C([N-]S(=O)(=O)C(F)F)C1CCCC2=C1N=CS2	REAL250004734834	0	27	-1.0	-46.49	264.03	0.74	-45.75
O=C([N-]S(=O)(=O)C(F)F)C1(N2C=NC=N2)CC1	REAL250004734835	0	24	-1.0	-38.19	243.77	1.64	-36.55
CC1=C(C#N)C(C(=O)[N-]S(=O)(=O)C(F)F)=C(C)S1	REAL250004734836	0	25	-1.0	-51.18	271.39	1.53	-49.65
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734837	0	27	-1.0	-45.74	265.03	1.09	-44.65
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C([N+](=O)[O-])=C1	REAL250004734838	0	26	-1.0	-53.88	263.58	2.70	-51.18
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734839	0	24	-1.0	-43.25	246.22	1.20	-42.05
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004734840	0	30	-1.0	-41.61	268.56	1.81	-39.80
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=NNC1=O	REAL250004734841	0	23	-1.0	-37.73	238.21	-2.99	-40.72
O=C([N-]S(=O)(=O)C(F)F)C1=C2C=CC=CN2N=N1	REAL250004734842	0	23	-1.0	-53.71	239.65	-0.82	-54.53
CC1CCC(CC(=O)[N-]S(=O)(=O)C(F)F)CC1C	REAL250004734843	0	36	-1.0	-40.74	287.53	2.54	-38.20
O=C([N-]S(=O)(=O)C(F)F)C1=NC=CC2=NC=CC=C21	REAL250004734844	0	25	-1.0	-44.92	249.45	-0.65	-45.57
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C(F)F	REAL250004734845	0	22	-1.0	-40.13	229.72	-0.44	-40.57
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C(F)F	REAL250004734846	0	25	-1.0	-43.24	250.02	2.06	-41.18
COC(=O)C1(C(=O)[N-]S(=O)(=O)C(F)F)CC1C	REAL250004734847	0	27	-1.0	-40.93	259.08	0.84	-40.09
O=C([N-]S(=O)(=O)C(F)F)C1=CSC2=CN=CN21	REAL250004734848	0	21	-1.0	-38.21	232.97	1.27	-36.94
CN1N=NC2=C1C(C(=O)[N-]S(=O)(=O)C(F)F)CCC2	REAL250004734849	0	30	-1.0	-41.02	273.31	-0.73	-41.75
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1F	REAL250004734850	0	30	-1.0	-50.03	281.06	2.89	-47.14
CC(C)C1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734851	0	30	-1.0	-48.07	282.42	2.93	-45.14
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734852	0	24	-1.0	-36.76	249.89	0.07	-36.69
CCN1C(=O)N(CC(=O)[N-]S(=O)(=O)C(F)F)N=C1C	REAL250004734853	0	30	-1.0	-55.64	290.85	0.78	-54.86
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004734854	0	29	-1.0	-43.74	278.56	-1.38	-45.12
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CC=CC=C2C1	REAL250004734855	0	26	-1.0	-43.91	256.99	2.63	-41.28
COCC1(C(=O)[N-]S(=O)(=O)C(F)F)CC=CCC1	REAL250004734856	0	32	-1.0	-45.15	283.12	0.46	-44.69
CC12CC(C(=O)[N-]S(=O)(=O)C(F)F)(C1)OC2	REAL250004734857	0	26	-1.0	-43.47	245.98	-0.96	-44.43
O=C([N-]S(=O)(=O)C(F)F)C1(C2CC2)CCCO1	REAL250004734858	0	29	-1.0	-42.71	262.96	0.61	-42.10
CN1C=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)C1=O	REAL250004734859	0	23	-1.0	-55.93	235.86	-0.20	-56.13
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734860	0	36	-1.0	-40.30	307.59	3.73	-36.57
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734861	0	33	-1.0	-39.96	286.56	2.96	-37.00
CC(C)COC(C(=O)[N-]S(=O)(=O)C(F)F)C(C)C	REAL250004734862	0	36	-1.0	-43.45	310.13	2.76	-40.69
CNC(=O)N1CCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004734863	0	33	-1.0	-47.37	291.74	-1.15	-48.52
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C2N=CC=CN12	REAL250004734864	0	23	-1.0	-47.87	237.82	2.13	-45.74
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C(F)F)C2	REAL250004734865	0	29	-1.0	-39.97	262.07	-0.00	-39.97
O=C([N-]S(=O)(=O)C(F)F)C12COC(C=CC1)C2	REAL250004734866	0	27	-1.0	-40.40	247.13	-0.57	-40.97
O=C([N-]S(=O)(=O)C(F)F)C1=C(C2CCC2)ON=C1	REAL250004734867	0	27	-1.0	-39.08	261.18	1.22	-37.86
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734868	0	23	-1.0	-46.36	244.96	2.16	-44.20
C[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=C(F)C=C1	REAL250004734869	0	27	-1.0	-39.56	263.40	2.13	-37.43
O=C([N-]S(=O)(=O)C(F)F)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004734870	0	31	-1.0	-43.57	283.72	3.35	-40.22
CCC(CC(=O)[N-]S(=O)(=O)C(F)F)CC(F)(F)F	REAL250004734871	0	29	-1.0	-40.39	265.35	1.35	-39.04
O=C([N-]S(=O)(=O)C(F)F)C12COC(C1)CCC2	REAL250004734872	0	29	-1.0	-40.81	251.99	-0.45	-41.26
O=C([N-]S(=O)(=O)C(F)F)C12CCC(CO1)C2	REAL250004734873	0	26	-1.0	-44.75	240.43	-0.91	-45.66
CC12CCC(C(=O)[N-]S(=O)(=O)C(F)F)(CO1)C2	REAL250004734874	0	29	-1.0	-40.79	261.77	-0.40	-41.19
O=C([N-]S(=O)(=O)C(F)F)C1CC2(CC2F)C1	REAL250004734875	0	25	-1.0	-41.77	245.52	1.30	-40.47
O=C([N-]S(=O)(=O)C(F)F)C1=NN2CC(F)CC2=C1	REAL250004734876	0	25	-1.0	-54.11	251.88	-0.45	-54.56
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734877	0	25	-1.0	-38.20	245.98	0.71	-37.49
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CC2=CC=CC=C21	REAL250004734879	0	30	-1.0	-44.94	275.85	3.75	-41.19
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734880	0	30	-1.0	-42.25	287.88	-0.90	-43.15
CN1N=C(C(=O)[N-]S(=O)(=O)C(F)F)C2=C1CCOC2	REAL250004734881	0	29	-1.0	-51.83	273.12	-1.44	-53.27
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734882	0	30	-1.0	-42.33	278.42	2.74	-39.59
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004734883	0	27	-1.0	-39.21	261.05	-1.67	-40.88
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C(F)F	REAL250004734884	0	28	-1.0	-40.78	252.00	1.70	-39.08
N#CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC2C=CC1C2	REAL250004734885	0	27	-1.0	-40.03	256.34	1.29	-38.74
CN1C(C(=O)[N-]S(=O)(=O)C(F)F)=CC2=C1C=CS2	REAL250004734886	0	25	-1.0	-44.23	258.53	2.02	-42.21
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=NN1C1CCC1	REAL250004734887	0	31	-1.0	-44.50	285.71	1.33	-43.17
COCCOCC=CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734888	0	29	-1.0	-46.33	282.49	-1.55	-47.88
CC1=CCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004734889	0	28	-1.0	-40.82	255.00	1.63	-39.19
CC[C@H](CC(=O)[N-]S(=O)(=O)C(F)F)C(C)C	REAL250004734890	0	32	-1.0	-40.36	268.44	1.54	-38.82
CC1=C(CC(=O)[N-]S(=O)(=O)C(F)F)SC=C1	REAL250004734891	0	24	-1.0	-41.07	249.48	1.24	-39.83
CCC(C(=O)[N-]S(=O)(=O)C(F)F)N1C=NC=N1	REAL250004734892	0	26	-1.0	-36.76	251.99	1.35	-35.41
CC1=NN(CC(=O)[N-]S(=O)(=O)C(F)F)C(C)=C1C	REAL250004734893	0	30	-1.0	-46.26	281.62	0.59	-45.67
C#CCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCOC1	REAL250004734894	0	27	-1.0	-40.16	255.09	-0.05	-40.21
CC(=O)C1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004734895	0	22	-1.0	-52.16	248.28	-1.63	-53.79
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C(F)F	REAL250004734896	0	26	-1.0	-43.84	250.24	-0.57	-44.41
O=C([N-]S(=O)(=O)C(F)F)C1=CN2N=CC=C2C=C1	REAL250004734897	0	24	-1.0	-43.42	244.85	0.75	-42.67
O=C([N-]S(=O)(=O)C(F)F)C1CCCC2=NN=CN21	REAL250004734898	0	27	-1.0	-42.05	252.03	1.83	-40.22
CC1(C)CCCC(CC(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004734899	0	34	-1.0	-45.20	288.93	1.57	-43.63
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734900	0	28	-1.0	-42.25	262.42	-0.50	-42.75
O=C([N-]S(=O)(=O)C(F)F)C1=CC=NC2=C1CCC2	REAL250004734901	0	27	-1.0	-42.99	255.54	1.00	-41.99
COC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CN=C1	REAL250004734902	0	27	-1.0	-45.14	267.32	-0.21	-45.35
CC1=CC(CCC(=O)[N-]S(=O)(=O)C(F)F)=CC(C)=N1	REAL250004734903	0	32	-1.0	-40.24	299.59	1.81	-38.43
CC1=CC2=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C2C=C1	REAL250004734904	0	30	-1.0	-45.63	285.14	3.88	-41.75
O=C(CCC1=CC=CC(=O)N1)[N-]S(=O)(=O)C(F)F	REAL250004734905	0	27	-1.0	-42.60	266.12	-0.86	-43.46
CC1=NN(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734906	0	31	-1.0	-44.97	283.41	1.09	-43.88
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734907	0	27	-1.0	-44.05	265.90	1.91	-42.14
O=C([N-]S(=O)(=O)C(F)F)C1CC(OC(F)(F)F)C1	REAL250004734908	0	25	-1.0	-37.56	258.98	-0.59	-38.15
O=C([N-]S(=O)(=O)C(F)F)C1CCOC(=O)CC1	REAL250004734909	0	27	-1.0	-43.42	250.37	0.31	-43.11
CCN1N=NC(C(=O)[N-]S(=O)(=O)C(F)F)=C1C	REAL250004734910	0	26	-1.0	-46.10	255.47	-1.48	-47.58
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CN(C)C1=O	REAL250004734911	0	27	-1.0	-40.14	263.51	0.40	-39.74
O=C(CC1CCCC(F)(F)C1)[N-]S(=O)(=O)C(F)F	REAL250004734912	0	30	-1.0	-40.46	271.04	1.91	-38.55
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734913	0	22	-1.0	-44.15	230.03	-2.05	-46.20
O=C(CC1CC(C(F)F)C1)[N-]S(=O)(=O)C(F)F	REAL250004734914	0	27	-1.0	-40.45	261.81	1.52	-38.93
CC1=CC(Cl)=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004734915	0	21	-1.0	-43.46	244.43	1.16	-42.30
O=C([N-]S(=O)(=O)C(F)F)C1CCC(=O)N(C2CC2)C1	REAL250004734916	0	32	-1.0	-38.71	286.06	0.51	-38.20
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734917	0	23	-1.0	-42.62	234.46	-2.13	-44.75
N#CC1=CN=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734918	0	21	-1.0	-40.41	247.29	-0.17	-40.58
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=C1C(=O)NC2	REAL250004734919	0	26	-1.0	-63.62	254.28	-0.25	-63.87
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1Cl	REAL250004734920	0	27	-1.0	-41.38	274.27	2.80	-38.58
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(CC2CC2)C=C1	REAL250004734921	0	31	-1.0	-44.15	292.20	3.97	-40.18
O=C([N-]S(=O)(=O)C(F)F)C1=NC=C(F)C=N1	REAL250004734922	0	19	-1.0	-44.04	215.60	-1.67	-45.71
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C2CCCCC2=C1	REAL250004734923	0	30	-1.0	-42.94	275.67	1.64	-41.30
O=C([N-]S(=O)(=O)C(F)F)C1=CC=NN1CC1CC1	REAL250004734924	0	28	-1.0	-40.18	261.92	1.72	-38.46
CC1(C)COCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734925	0	31	-1.0	-39.70	260.86	-0.37	-40.07
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=NN=CN21	REAL250004734926	0	23	-1.0	-41.79	235.06	2.26	-39.53
C=CCOCC(C(=O)[N-]S(=O)(=O)C(F)F)C(C)(C)C	REAL250004734927	0	37	-1.0	-38.51	313.65	2.37	-36.14
CN1N=CC(C(F)F)=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734928	0	24	-1.0	-45.98	246.92	0.03	-45.95
CC1=NN(C2CCC2)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734929	0	31	-1.0	-42.20	286.06	1.93	-40.27
O=C([N-]S(=O)(=O)C(F)F)C1CCC(F)(F)CO1	REAL250004734930	0	25	-1.0	-43.55	246.44	-0.00	-43.55
CC1(C)CCCOC1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734931	0	34	-1.0	-44.22	283.78	1.22	-43.00
CC1(C)OCC(CCC(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004734932	0	32	-1.0	-40.72	291.87	-0.28	-41.00
CC1=NN(CC(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004734933	0	22	-1.0	-43.77	232.39	-2.40	-46.17
CC12CCC(C(=O)[N-]S(=O)(=O)C(F)F)(CC1)OC2	REAL250004734934	0	32	-1.0	-44.66	274.87	0.33	-44.33
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2C=COC2=C1	REAL250004734935	0	24	-1.0	-46.50	244.89	1.31	-45.19
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734936	0	27	-1.0	-57.35	259.66	-0.62	-57.97
CCN1N=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1C	REAL250004734937	0	27	-1.0	-51.09	262.70	-0.03	-51.12
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C(F)F	REAL250004734938	0	28	-1.0	-41.19	251.97	1.85	-39.34
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734939	0	28	-1.0	-45.91	262.90	2.50	-43.41
CC(C)(C)N1C=C(CC(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004734940	0	33	-1.0	-44.28	302.87	1.36	-42.92
CCCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=NN1CC	REAL250004734941	0	32	-1.0	-47.04	298.42	0.01	-47.03
O=C([N-]S(=O)(=O)C(F)F)C1=CN2N=NC=C2C=C1	REAL250004734942	0	23	-1.0	-42.34	239.54	-0.54	-42.88
O=C(CCNC1=CN=CN=C1)[N-]S(=O)(=O)C(F)F	REAL250004734943	0	27	-1.0	-40.33	265.00	-1.47	-41.80
O=C(CC1CC2(CCC2)C1)[N-]S(=O)(=O)C(F)F	REAL250004734944	0	31	-1.0	-41.22	276.75	2.48	-38.74
O=C([N-]S(=O)(=O)C(F)F)C1CCCC(F)(F)CC1	REAL250004734945	0	30	-1.0	-39.53	265.75	1.75	-37.78
O=C([N-]S(=O)(=O)C(F)F)C1CCC2=CC=NN2C1	REAL250004734946	0	28	-1.0	-40.64	261.55	0.11	-40.53
O=C([N-]S(=O)(=O)C(F)F)C1=C2C=NSC2=CC=C1	REAL250004734947	0	23	-1.0	-43.30	245.34	0.98	-42.32
CN1C=C(OCC(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004734948	0	25	-1.0	-45.12	253.80	-0.89	-46.01
C#CC1=CC=C(C2CC2C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004734949	0	30	-1.0	-43.16	295.25	4.11	-39.05
O=C([N-]S(=O)(=O)C(F)F)C12CCC(C1)OC2	REAL250004734950	0	26	-1.0	-40.96	240.12	-1.02	-41.98
O=C([N-]S(=O)(=O)C(F)F)C1(C2CCC2)CC1(F)F	REAL250004734951	0	28	-1.0	-42.26	262.53	2.12	-40.14
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734952	0	33	-1.0	-42.22	277.45	2.09	-40.13
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)C(F)F	REAL250004734953	0	24	-1.0	-41.68	245.05	0.33	-41.35
O=C([N-]S(=O)(=O)C(F)F)C1=C2C(=O)NCCN2N=C1	REAL250004734954	0	26	-1.0	-57.12	256.08	-2.53	-59.65
O=C([N-]S(=O)(=O)C(F)F)C1CC(=O)CC12CCC2	REAL250004734955	0	30	-1.0	-39.10	267.76	1.19	-37.91
O=C([N-]S(=O)(=O)C(F)F)C1CC2=CC=CN=C2C1	REAL250004734956	0	27	-1.0	-44.40	257.06	0.84	-43.56
CC1=CN2C(C(=O)[N-]S(=O)(=O)C(F)F)=CN=C2S1	REAL250004734957	0	24	-1.0	-45.00	256.20	1.40	-43.60
CC(C)(C)C1=CC=NC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734958	0	32	-1.0	-47.56	290.35	1.41	-46.15
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCOC1	REAL250004734959	0	28	-1.0	-39.03	252.66	-0.83	-39.86
O=C([N-]S(=O)(=O)C(F)F)C1COC2COCC21	REAL250004734960	0	27	-1.0	-37.62	247.48	-2.80	-40.42
O=C([N-]S(=O)(=O)C(F)F)C1CCC2(CC(=O)C2)CC1	REAL250004734961	0	33	-1.0	-43.85	289.58	1.88	-41.97
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734962	0	23	-1.0	-47.58	235.04	-0.26	-47.84
CC1CCOC1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734963	0	28	-1.0	-44.81	256.71	0.11	-44.70
COC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734964	0	24	-1.0	-46.49	264.83	0.55	-45.94
CC(C)(C)C1=CN=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734965	0	32	-1.0	-42.21	289.19	1.48	-40.73
COC1CC(CC(=O)[N-]S(=O)(=O)C(F)F)C1(C)C	REAL250004734966	0	34	-1.0	-40.68	297.27	0.70	-39.98
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=NN1C	REAL250004734967	0	24	-1.0	-51.16	240.89	-0.90	-52.06
O=C([N-]S(=O)(=O)C(F)F)C1CCC2(CC2(F)F)C1	REAL250004734968	0	28	-1.0	-42.89	268.78	1.93	-40.96
O=C([N-]S(=O)(=O)C(F)F)C1CCCC2C1C2(F)F	REAL250004734969	0	28	-1.0	-46.56	258.69	1.75	-44.81
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C(F)F)C2	REAL250004734970	0	29	-1.0	-40.79	269.22	2.24	-38.55
CC(C)(C)[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004734971	0	39	-1.0	-38.42	293.15	2.77	-35.65
O=C([N-]S(=O)(=O)C(F)F)C1=CC(C2CCCC2)=NN1	REAL250004734972	0	31	-1.0	-39.52	283.39	0.35	-39.17
O=C([N-]S(=O)(=O)C(F)F)C1CCC2C1C2(F)F	REAL250004734973	0	25	-1.0	-40.23	245.32	1.29	-38.94
O=C(CN1N=NC2=CC=CC=C21)[N-]S(=O)(=O)C(F)F	REAL250004734974	0	26	-1.0	-48.01	263.41	-0.36	-48.37
CC1=C(Cl)C=NN1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734975	0	24	-1.0	-41.84	258.41	-0.05	-41.89
O=C([N-]S(=O)(=O)C(F)F)C1CCC(C2CCCO2)O1	REAL250004734976	0	33	-1.0	-43.91	294.07	0.07	-43.84
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CC=C21	REAL250004734977	0	26	-1.0	-60.61	260.48	-0.40	-61.01
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C2OCCCC2=C1	REAL250004734978	0	28	-1.0	-43.51	266.44	-1.51	-45.02
O=C(CC12CCC(CC1)C2)[N-]S(=O)(=O)C(F)F	REAL250004734979	0	31	-1.0	-41.65	263.63	2.07	-39.58
O=C([N-]S(=O)(=O)C(F)F)C1CC=CC2=CC=CC=C21	REAL250004734980	0	29	-1.0	-43.00	272.05	3.09	-39.91
CCCOCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734981	0	30	-1.0	-41.71	278.59	0.17	-41.54
O=C([N-]S(=O)(=O)C(F)F)C1=CN2C=NN=C2C=N1	REAL250004734982	0	22	-1.0	-41.06	234.47	0.33	-40.73
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=NC=CC=C12	REAL250004734983	0	26	-1.0	-44.30	253.46	1.26	-43.04
CC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004734984	0	29	-1.0	-52.66	274.05	2.32	-50.34
O=C([N-]S(=O)(=O)C(F)F)C1=C2SC=CC2=CN=C1	REAL250004734985	0	23	-1.0	-45.54	247.39	0.54	-45.00
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004734986	0	35	-1.0	-39.99	285.31	2.02	-37.97
COC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C(F)F)C2	REAL250004734987	0	32	-1.0	-41.28	289.10	0.67	-40.61
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C(F)F)C[C@@H]12	REAL250004734988	0	26	-1.0	-47.15	252.43	-0.46	-47.61
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C(F)F)CO1	REAL250004734989	0	31	-1.0	-39.96	268.01	-0.12	-40.08
O=C(CC1CCCNC(=O)C1)[N-]S(=O)(=O)C(F)F	REAL250004734990	0	31	-1.0	-54.46	272.33	-1.62	-56.08
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC1C(F)(F)F	REAL250004734991	0	24	-1.0	-37.66	242.87	0.89	-36.77
O=C([N-]S(=O)(=O)C(F)F)C1CCCCC12CCC2	REAL250004734992	0	34	-1.0	-41.53	274.08	2.62	-38.91
CC12CC(C(=O)[N-]S(=O)(=O)C(F)F)(CO1)CCC2	REAL250004734993	0	32	-1.0	-41.10	273.24	0.14	-40.96
O=C([N-]S(=O)(=O)C(F)F)C12CCCC1C2(F)F	REAL250004734994	0	25	-1.0	-42.01	246.84	1.26	-40.75
CN1C=NC2=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CC=C21	REAL250004734995	0	27	-1.0	-59.88	265.58	2.44	-57.44
O=C([N-]S(=O)(=O)C(F)F)C12CCCCC1C2(F)F	REAL250004734996	0	28	-1.0	-42.36	258.03	1.70	-40.66
O=C([N-]S(=O)(=O)C(F)F)C1=C(C2CC2)C=CO1	REAL250004734997	0	25	-1.0	-46.84	247.81	0.98	-45.86
CC1(CC(=O)[N-]S(=O)(=O)C(F)F)CCCO1	REAL250004734998	0	28	-1.0	-41.20	247.32	0.13	-41.07
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004734999	0	27	-1.0	-46.96	265.72	-1.47	-48.43
O=C([N-]S(=O)(=O)C(F)F)C1C2C3CC1C(=O)C32	REAL250004735000	0	25	-1.0	-50.12	241.63	0.64	-49.48
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CN2N=NC=C12	REAL250004735001	0	23	-1.0	-44.17	237.68	-0.31	-44.48
CN1C=NC2=C1CCCC2C(=O)[N-]S(=O)(=O)C(F)F	REAL250004735002	0	31	-1.0	-52.75	280.64	2.54	-50.21
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C(F)F	REAL250004735003	0	28	-1.0	-40.82	260.35	2.02	-38.80
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004735004	0	27	-1.0	-42.81	263.01	-0.34	-43.15
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004735005	0	32	-1.0	-41.28	275.13	1.85	-39.43
CC(C)N(C)C(=O)CCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004735006	0	33	-1.0	-41.55	295.45	0.35	-41.20
CC1C(=O)N(CC(=O)[N-]S(=O)(=O)C(F)F)C(=O)C1C	REAL250004735007	0	30	-1.0	-49.96	287.08	-0.23	-50.19
O=C(CC1=CSC(Cl)=C1)[N-]S(=O)(=O)C(F)F	REAL250004735008	0	21	-1.0	-38.47	247.11	1.11	-37.36
O=C([N-]S(=O)(=O)C(F)F)C12CCC(F)(CC1)C2	REAL250004735009	0	28	-1.0	-41.07	255.27	1.41	-39.66
CC(CC(=O)[N-]S(=O)(=O)C(F)F)CC(F)(F)F	REAL250004735010	0	26	-1.0	-40.34	252.76	0.89	-39.45
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735011	0	31	-1.0	-42.86	278.49	2.37	-40.49
O=C([N-]S(=O)(=O)C(F)F)C1CCCC12CCC2	REAL250004735012	0	31	-1.0	-43.31	267.70	2.07	-41.24
CC1COC2=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CC=C21	REAL250004735013	0	29	-1.0	-52.50	273.46	2.29	-50.21
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C2CCOCC2=C1	REAL250004735014	0	28	-1.0	-41.92	266.63	-0.78	-42.70
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)C(F)F)CN12	REAL250004735015	0	27	-1.0	-46.94	258.85	1.00	-45.94
CC12CC(CC(=O)[N-]S(=O)(=O)C(F)F)(C1)CO2	REAL250004735016	0	29	-1.0	-42.60	262.77	-0.28	-42.88
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C2C=CC=CN12	REAL250004735017	0	24	-1.0	-48.14	242.09	1.55	-46.59
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004735018	0	34	-1.0	-43.16	276.35	2.49	-40.67
O=C([N-]S(=O)(=O)C(F)F)C1=NC=C2C=CSC2=C1	REAL250004735019	0	23	-1.0	-47.92	250.49	0.46	-47.46
O=C(CCC12CCC(CC1)C2)[N-]S(=O)(=O)C(F)F	REAL250004735020	0	34	-1.0	-40.25	285.76	2.77	-37.48
O=C(CC12CC(C1)C(=O)NC2)[N-]S(=O)(=O)C(F)F	REAL250004735021	0	29	-1.0	-41.52	263.38	-1.98	-43.50
CC1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1C#N	REAL250004735022	0	24	-1.0	-37.99	252.88	0.04	-37.95
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=C(C#N)C=C1	REAL250004735023	0	28	-1.0	-39.72	277.81	2.44	-37.28
O=C([N-]S(=O)(=O)C(F)F)C(F)C1CCOC1	REAL250004735024	0	25	-1.0	-39.13	239.13	-1.36	-40.49
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004735025	0	31	-1.0	-45.60	274.68	1.12	-44.48
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2SN=CC2=C1	REAL250004735026	0	23	-1.0	-39.64	249.32	1.15	-38.49
O=C([N-]S(=O)(=O)C(F)F)C1CC2(CCC2)CO1	REAL250004735027	0	29	-1.0	-45.11	262.84	0.79	-44.32
O=C(CC1CCCCC1(F)F)[N-]S(=O)(=O)C(F)F	REAL250004735028	0	30	-1.0	-39.06	269.45	1.86	-37.20
O=C([N-]S(=O)(=O)C(F)F)C1CC2(CC(F)C2)C1	REAL250004735029	0	28	-1.0	-42.72	262.28	1.80	-40.92
O=C([N-]S(=O)(=O)C(F)F)C1=CC2=CN=NN2C=C1	REAL250004735030	0	23	-1.0	-39.74	239.13	-0.47	-40.21
O=C([N-]S(=O)(=O)C(F)F)C1CCCC2=NC=CC=C21	REAL250004735031	0	30	-1.0	-41.20	269.22	1.97	-39.23
CN1C=C(SCC(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004735032	0	25	-1.0	-43.05	263.79	-0.16	-43.21
O=C(CC1CC2(CCC2)CO1)[N-]S(=O)(=O)C(F)F	REAL250004735033	0	32	-1.0	-45.09	283.51	1.21	-43.88
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C(CCF)C=C1	REAL250004735034	0	27	-1.0	-43.91	267.18	2.54	-41.37
O=C([N-]S(=O)(=O)C(F)F)C1CC2=CSC=C2C1	REAL250004735035	0	25	-1.0	-39.69	252.51	1.56	-38.13
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CC2=N1	REAL250004735036	0	27	-1.0	-40.47	265.97	2.13	-38.34
CC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=C2C=CNC2=N1	REAL250004735037	0	26	-1.0	-49.27	259.69	-0.13	-49.40
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004735038	0	36	-1.0	-40.97	280.37	2.29	-38.68
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004735039	0	36	-1.0	-42.24	291.60	2.64	-39.60
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004735040	0	23	-1.0	-44.78	238.35	-2.75	-47.53
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004735041	0	24	-1.0	-40.18	244.07	0.90	-39.28
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004735042	0	28	-1.0	-38.73	257.43	-2.40	-41.13
NC(=O)C1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004735043	0	25	-1.0	-47.99	258.61	-2.18	-50.17
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004735044	0	30	-1.0	-42.26	266.32	1.62	-40.64
CC1(C)CC(CC(=O)[N-]S(=O)(=O)C(F)F)CO1	REAL250004735045	0	31	-1.0	-41.32	275.84	0.09	-41.23
O=C(CC1CCC(=O)NC1=O)[N-]S(=O)(=O)C(F)F	REAL250004735046	0	27	-1.0	-51.38	256.78	-1.67	-53.05
O=C([N-]S(=O)(=O)C(F)F)C1CCCCC(=O)C1	REAL250004735047	0	29	-1.0	-40.68	256.39	0.70	-39.98
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735048	0	26	-1.0	-39.57	257.73	-1.08	-40.65
O=C([N-]S(=O)(=O)C(F)F)C1CCC2(CCOCC2)O1	REAL250004735049	0	33	-1.0	-45.48	288.57	-0.06	-45.54
O=C([N-]S(=O)(=O)C(F)F)C1CCC2(CCC2)O1	REAL250004735050	0	29	-1.0	-46.02	264.30	1.00	-45.02
CC1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004735051	0	33	-1.0	-40.91	273.26	2.17	-38.74
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2CCC2=C1	REAL250004735052	0	25	-1.0	-46.57	245.23	2.32	-44.25
CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1Cl	REAL250004735053	0	27	-1.0	-41.28	270.68	2.49	-38.79
CC(C(=O)[N-]S(=O)(=O)C(F)F)N1C=CC(C2CC2)=N1	REAL250004735054	0	31	-1.0	-39.42	289.44	1.37	-38.05
O=C([N-]S(=O)(=O)C(F)F)C1=NC2=NC=CN2C=C1	REAL250004735055	0	23	-1.0	-50.99	240.10	1.97	-49.02
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C(Cl)N=C1C	REAL250004735056	0	26	-1.0	-44.56	263.98	0.73	-43.83
COC(=O)C1CCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735057	0	30	-1.0	-42.97	276.89	1.04	-41.93
CC1=NNC(C(=O)[N-]S(=O)(=O)C(F)F)=C1Cl	REAL250004735058	0	21	-1.0	-38.38	235.67	-1.65	-40.03
NC(=O)C1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004735059	0	25	-1.0	-54.16	256.72	-2.19	-56.35
O=C([N-]S(=O)(=O)C(F)F)C1(C2=NC=CC=C2F)CC1	REAL250004735060	0	27	-1.0	-47.80	271.03	1.18	-46.62
N#CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC(=O)C1	REAL250004735061	0	21	-1.0	-34.52	228.92	-0.90	-35.42
CC12CC(C(=O)[N-]S(=O)(=O)C(F)F)(C1)CCO2	REAL250004735062	0	29	-1.0	-41.28	258.62	-0.31	-41.59
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004735063	0	27	-1.0	-42.31	256.09	0.63	-41.68
O=C([N-]S(=O)(=O)C(F)F)C1=CN(CC(F)F)N=C1	REAL250004735064	0	24	-1.0	-43.64	255.45	-0.15	-43.79
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCCNC1=O	REAL250004735065	0	31	-1.0	-35.87	260.62	-1.60	-37.47
O=C([N-]S(=O)(=O)C(F)F)C1CC(C2CCC2)C1	REAL250004735066	0	31	-1.0	-42.63	275.08	2.51	-40.12
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004735067	0	27	-1.0	-46.03	276.26	2.53	-43.50
O=C([N-]S(=O)(=O)C(F)F)C1CCCC2(CCC2)C1	REAL250004735068	0	34	-1.0	-42.09	286.10	2.76	-39.33
CC1(C(=O)[N-]S(=O)(=O)C(F)F)C=CCCC1	REAL250004735069	0	28	-1.0	-42.43	250.30	1.41	-41.02
O=C([N-]S(=O)(=O)C(F)F)C1CC2CCCCCCC21	REAL250004735070	0	37	-1.0	-44.01	295.14	3.11	-40.90
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=C1COC2	REAL250004735071	0	26	-1.0	-45.42	251.18	0.23	-45.19
CC1CC(C(=O)[N-]S(=O)(=O)C(F)F)CCS1	REAL250004735072	0	28	-1.0	-39.05	262.54	1.54	-37.51
O=C([N-]S(=O)(=O)C(F)F)C1=NN2CC3(CC3)CC2=C1	REAL250004735073	0	29	-1.0	-50.98	277.31	0.78	-50.20
O=C([N-]S(=O)(=O)C(F)F)C1(C2CCC2)CC1	REAL250004735074	0	28	-1.0	-43.98	252.46	1.89	-42.09
O=C([N-]S(=O)(=O)C(F)F)C1(C2=CC=NC=C2)CC1	REAL250004735075	0	27	-1.0	-42.03	256.41	1.60	-40.43
COC12CCC(C(=O)[N-]S(=O)(=O)C(F)F)(CC1)C2	REAL250004735076	0	32	-1.0	-43.20	279.88	0.17	-43.03
O=C(CC1=CC=C2OC=NC2=C1)[N-]S(=O)(=O)C(F)F	REAL250004735077	0	26	-1.0	-45.55	261.81	-1.55	-47.10
COC1CC(CCC(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735078	0	31	-1.0	-42.23	283.27	0.36	-41.87
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N2C=CC=CC2=N1	REAL250004735079	0	27	-1.0	-48.20	260.00	2.13	-46.07
CC(C)CC1=NC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004735080	0	31	-1.0	-42.82	291.13	0.81	-42.01
O=C([N-]S(=O)(=O)C(F)F)C12CC3CC(CC(C3)O1)C2	REAL250004735081	0	33	-1.0	-46.69	274.68	0.77	-45.92
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C(F)F)=NO1	REAL250004735082	0	26	-1.0	-45.31	255.20	0.32	-44.99
O=C([N-]S(=O)(=O)C(F)F)C1=NNC=C1C1CCC1	REAL250004735083	0	28	-1.0	-40.96	263.46	-0.10	-41.06
O=C([N-]S(=O)(=O)C(F)F)C1=C(C2CCC2)C=NN1	REAL250004735083	1	28	-1.0	-40.96	263.46	-0.10	-41.06
CC1CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)CC(C)O1	REAL250004735084	0	34	-1.0	-42.30	289.49	0.59	-41.71
O=C([N-]S(=O)(=O)C(F)F)[C@]12COC[C@H]1C2(F)F	REAL250004735085	0	23	-1.0	-40.37	237.84	-1.32	-41.69
O=C(CC1=C2NC=CC=C2N=C1)[N-]S(=O)(=O)C(F)F	REAL250004735086	0	27	-1.0	-56.72	266.46	-0.27	-56.99
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004735087	0	28	-1.0	-43.91	259.36	-3.09	-47.00
CCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CS1	REAL250004735088	0	24	-1.0	-43.00	247.27	1.32	-41.68
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735089	0	30	0.0	-50.60	265.36	1.03	-49.57
CCCCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004735090	0	29	-1.0	-45.10	281.63	-0.43	-45.53
C[C@H]1C(=O)N(CC(=O)[N-]S(=O)(=O)C(F)F)C(=O)[C@H]1C	REAL250004735091	0	30	-1.0	-49.52	281.39	-0.37	-49.89
COC(=O)[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C(F)F)C1(C)C	REAL250004735092	0	30	-1.0	-47.92	276.08	1.15	-46.77
CCCC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=NN1C	REAL250004735093	0	30	-1.0	-50.38	283.71	0.60	-49.78
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004735094	0	30	-1.0	-40.73	281.51	1.23	-39.50
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004735095	0	36	0.0	-47.90	288.96	1.92	-45.98
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=NO1	REAL250004735096	0	29	-1.0	-44.36	276.90	0.99	-43.37
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004735097	0	27	-1.0	-45.15	265.79	1.13	-44.02
CC1=[NH+]C=C2C=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CN21	REAL250004735098	0	27	-1.0	-40.78	266.14	2.19	-38.59
CC1=NC=C2C=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CN21	REAL250004735098	1	27	-1.0	-40.78	266.14	2.19	-38.59
O=C([N-]S(=O)(=O)C(F)F)C1=CN=C2COCCC2=C1	REAL250004735099	0	28	-1.0	-41.69	266.64	-0.78	-42.47
O=C([N-]S(=O)(=O)C(F)F)C(F)C1CCOCC1	REAL250004735100	0	28	-1.0	-39.84	259.28	-0.62	-40.46
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004735101	0	26	-1.0	-41.17	243.91	0.36	-40.81
N#CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC2CC2C1	REAL250004735102	0	26	-1.0	-37.38	253.19	1.25	-36.13
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004735103	0	32	-1.0	-39.46	281.83	0.50	-38.96
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004735104	0	28	-1.0	-38.88	258.61	-2.64	-41.52
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004735105	0	26	-1.0	-42.50	247.51	-2.51	-45.01
CC1=C(C(N)=O)C=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004735106	0	28	-1.0	-51.43	262.32	-1.63	-53.06
CC1CC(CC(=O)[N-]S(=O)(=O)C(F)F)C(C)O1	REAL250004735107	0	31	-1.0	-38.99	270.95	-0.05	-39.04
O=C([N-]S(=O)(=O)C(F)F)C1=COC(Cl)=C1	REAL250004735108	0	18	-1.0	-40.25	217.50	-0.51	-40.76
O=C([N-]S(=O)(=O)C(F)F)C1=C2C=CC=CC2=NS1	REAL250004735109	0	23	-1.0	-44.08	247.47	0.79	-43.29
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC(F)=C1	REAL250004735110	0	21	-1.0	-37.98	232.19	0.65	-37.33
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)C(F)F)[C@@H]1C(F)F	REAL250004735111	0	27	-1.0	-43.96	250.32	1.39	-42.57
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CC=C21	REAL250004735112	0	26	-1.0	-60.61	260.48	-0.40	-61.01
O=C([N-]S(=O)(=O)C(F)F)C1=CC(C2CC2)=CC=N1	REAL250004735113	0	27	-1.0	-47.12	263.00	1.17	-45.95
COC1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(C)=N1	REAL250004735114	0	26	-1.0	-37.11	256.18	-3.74	-40.85
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004735115	0	29	-1.0	-39.87	272.82	1.06	-38.81
O=C([N-]S(=O)(=O)C(F)F)C1C2C3CC1CC32	REAL250004735116	0	26	-1.0	-43.43	237.65	1.50	-41.93
O=C([N-]S(=O)(=O)C(F)F)C1CC(N2C=CN=C2)C1	REAL250004735117	0	28	-1.0	-40.25	265.00	1.84	-38.41
O=C([N-]S(=O)(=O)C(F)F)C1CCCN2C=NN=C12	REAL250004735118	0	27	-1.0	-52.89	254.54	1.68	-51.21
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CN1C	REAL250004735119	0	25	-1.0	-51.21	246.06	0.97	-50.24
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(F)=C1	REAL250004735120	0	27	-1.0	-47.74	265.14	2.46	-45.28
O=C([N-]S(=O)(=O)C(F)F)[C@]12CCO[C@H]1CC(=O)NC2	REAL250004735121	0	30	-1.0	-41.71	269.55	-3.76	-45.47
CCOC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CS1	REAL250004735122	0	25	-1.0	-50.35	260.63	1.12	-49.23
CC(C)C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735123	0	39	0.0	-38.14	308.84	3.08	-35.06
CC(C)C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735123	1	39	0.0	-38.14	308.84	3.08	-35.06
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735124	0	33	0.0	-46.35	278.85	1.54	-44.81
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735124	1	33	0.0	-46.35	278.85	1.54	-44.81
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004735125	0	28	-1.0	-42.76	267.99	2.91	-39.85
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004735126	0	31	-1.0	-44.02	282.82	3.31	-40.71
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735127	0	36	0.0	-37.29	294.14	2.45	-34.84
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004735127	1	36	0.0	-37.29	294.14	2.45	-34.84
CC1CC2CCC(C(=O)[N-]S(=O)(=O)C(F)F)C[N@@H+]2C1	REAL250004735128	0	37	0.0	-35.92	298.91	2.78	-33.14
CC1CC2CCC(C(=O)[N-]S(=O)(=O)C(F)F)C[N@H+]2C1	REAL250004735128	1	37	0.0	-35.92	298.91	2.78	-33.14
O=C([N-]S(=O)(=O)C(F)F)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004735129	0	27	-1.0	-43.39	257.11	2.43	-40.96
CN(C)C(=O)C1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004735130	0	34	-1.0	-70.67	300.40	0.81	-69.86
CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C(=O)N(C)C	REAL250004735131	0	30	-1.0	-73.92	269.89	-0.84	-74.76
CC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C(=O)N(C)C	REAL250004735132	0	36	-1.0	-74.73	310.48	0.64	-74.09
CCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C(=O)N(C)C	REAL250004735133	0	36	-1.0	-73.56	312.76	0.44	-73.12
CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C(=O)N(C)C	REAL250004735134	0	33	-1.0	-73.23	291.26	-0.32	-73.55
CCCCCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735135	0	40	-1.0	-52.64	345.48	4.34	-48.30
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=C(Cl)O1	REAL250004735136	0	25	-1.0	-49.94	262.00	1.75	-48.19
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=N1	REAL250004735137	0	32	-1.0	-57.32	298.54	2.18	-55.14
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735138	0	31	-1.0	-49.75	296.29	3.56	-46.19
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCOCC1	REAL250004735139	0	32	-1.0	-51.64	278.12	0.98	-50.66
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=C(F)C(F)=C1	REAL250004735140	0	28	-1.0	-46.63	275.23	3.37	-43.26
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004735141	0	31	-1.0	-55.51	295.19	3.57	-51.94
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004735142	0	32	-1.0	-55.31	299.39	3.35	-51.96
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004735143	0	29	-1.0	-52.85	283.37	3.63	-49.22
O=C(CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735144	0	31	-1.0	-50.59	291.33	3.90	-46.69
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735145	0	37	-1.0	-51.45	304.74	4.12	-47.33
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CC(F)=CC(F)=C1	REAL250004735146	0	28	-1.0	-47.24	275.35	3.38	-43.86
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C(C)S1	REAL250004735147	0	31	-1.0	-54.49	292.52	3.67	-50.82
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=C1	REAL250004735148	0	34	-1.0	-52.27	306.31	4.51	-47.76
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=C1F	REAL250004735149	0	31	-1.0	-53.58	289.23	3.95	-49.63
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=N1	REAL250004735150	0	31	-1.0	-49.69	289.63	-0.04	-49.73
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC2CCC1C2	REAL250004735151	0	35	-1.0	-54.32	287.22	3.61	-50.71
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=CC=C1Cl	REAL250004735152	0	28	-1.0	-55.45	275.06	3.76	-51.69
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=C(F)C=C1	REAL250004735153	0	28	-1.0	-49.52	268.93	3.31	-46.21
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=C(Cl)C=C1	REAL250004735154	0	28	-1.0	-49.74	279.25	3.76	-45.98
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=CN=C1	REAL250004735155	0	27	-1.0	-52.46	257.50	1.47	-50.99
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735156	0	28	-1.0	-50.57	275.13	2.94	-47.63
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=CO1	REAL250004735157	0	25	-1.0	-55.20	244.97	1.14	-54.06
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)SC=C1	REAL250004735158	0	28	-1.0	-53.63	270.62	2.85	-50.78
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)S1	REAL250004735159	0	28	-1.0	-54.65	275.52	2.96	-51.69
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=CC(Cl)=C1	REAL250004735160	0	28	-1.0	-52.75	279.26	3.75	-49.00
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735161	0	29	-1.0	-54.73	277.48	2.53	-52.20
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=C1	REAL250004735162	0	32	-1.0	-53.96	291.94	2.56	-51.40
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=CC=C1F	REAL250004735163	0	28	-1.0	-59.78	267.09	3.32	-56.46
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=CC=C1	REAL250004735164	0	28	-1.0	-55.85	262.54	3.24	-52.61
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735165	0	34	-1.0	-51.04	306.31	4.64	-46.40
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCCCC1	REAL250004735166	0	34	-1.0	-52.17	287.06	3.39	-48.78
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735167	0	33	-1.0	-50.48	289.40	3.18	-47.30
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CSC=C1	REAL250004735168	0	25	-1.0	-54.64	253.70	2.09	-52.55
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=CO1	REAL250004735169	0	28	-1.0	-54.37	263.29	1.94	-52.43
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735170	0	32	-1.0	-52.70	280.26	3.39	-49.31
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=COC=C1	REAL250004735171	0	25	-1.0	-55.16	245.27	1.13	-54.03
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735172	0	29	-1.0	-52.03	283.67	3.61	-48.42
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004735173	0	32	-1.0	-57.72	292.01	2.54	-55.18
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=C1	REAL250004735174	0	29	-1.0	-48.86	283.33	3.64	-45.22
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CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C(C)=C1	REAL250004735189	0	34	-1.0	-54.86	299.97	4.59	-50.27
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CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004735191	0	31	-1.0	-56.46	283.94	3.91	-52.55
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=C1C	REAL250004735192	0	34	-1.0	-57.05	300.92	4.45	-52.60
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CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735194	0	33	-1.0	-50.64	285.47	2.91	-47.73
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CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735202	0	29	-1.0	-55.72	266.62	3.08	-52.64
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735203	0	29	-1.0	-46.44	274.41	-2.05	-48.49
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735204	0	28	-1.0	-52.63	266.42	1.86	-50.77
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735205	0	31	-1.0	-48.45	291.11	2.97	-45.48
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004735206	0	31	-1.0	-55.78	288.36	2.74	-53.04
CN1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1=O	REAL250004735207	0	35	-1.0	-51.63	303.61	1.38	-50.25
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=CC1=O	REAL250004735208	0	31	-1.0	-48.85	287.01	2.04	-46.81
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=NN1C	REAL250004735209	0	34	-1.0	-55.44	304.81	2.14	-53.30
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004735210	0	31	-1.0	-48.93	287.05	0.85	-48.08
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735211	0	35	-1.0	-52.65	302.81	1.94	-50.71
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CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735213	0	30	-1.0	-48.73	279.02	2.53	-46.20
O=C(COC1CCCCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735214	0	38	-1.0	-53.54	321.37	3.86	-49.68
COCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735215	0	31	-1.0	-52.00	280.08	0.68	-51.32
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735216	0	31	-1.0	-53.60	279.70	1.89	-51.71
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735217	0	34	-1.0	-52.02	301.93	1.65	-50.37
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735218	0	34	-1.0	-48.89	300.71	1.63	-47.26
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735219	0	32	-1.0	-56.76	295.15	0.84	-55.92
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735220	0	29	-1.0	-60.31	267.90	1.71	-58.60
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CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735222	0	32	-1.0	-51.38	297.49	1.99	-49.39
O=C(COCC1CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735223	0	32	-1.0	-53.43	291.14	2.78	-50.65
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=C1	REAL250004735224	0	31	-1.0	-55.78	283.93	3.92	-51.86
O=C(CC1CCCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735225	0	34	-1.0	-51.39	288.09	3.48	-47.91
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1C	REAL250004735226	0	34	-1.0	-55.49	295.41	4.46	-51.03
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CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735228	0	39	-1.0	-50.64	322.71	4.93	-45.71
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735229	0	33	-1.0	-50.22	279.43	3.42	-46.80
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735230	0	36	-1.0	-50.25	310.90	3.96	-46.29
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735231	0	31	-1.0	-57.54	285.72	-0.84	-58.38
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COCCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735233	0	32	-1.0	-50.02	303.11	1.25	-48.77
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735234	0	32	-1.0	-50.52	290.98	1.53	-48.99
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735235	0	29	-1.0	-46.41	268.92	1.90	-44.51
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735236	0	32	-1.0	-46.33	287.72	2.59	-43.74
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735237	0	31	-1.0	-49.02	283.84	-0.64	-49.66
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004735238	0	28	-1.0	-55.83	266.88	1.96	-53.87
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735239	0	29	-1.0	-51.30	282.24	2.73	-48.57
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)OC=C1	REAL250004735240	0	28	-1.0	-55.73	262.84	1.82	-53.91
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C(C)O1	REAL250004735241	0	34	-1.0	-57.81	309.98	3.36	-54.45
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N1C	REAL250004735242	0	32	-1.0	-56.26	286.78	3.59	-52.67
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004735243	0	32	-1.0	-56.41	300.53	1.02	-55.39
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735244	0	31	-1.0	-51.65	284.99	3.98	-47.67
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CC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)CC(C)(C)C	REAL250004735246	0	42	-1.0	-50.86	332.94	4.46	-46.40
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C(C)N1C	REAL250004735247	0	35	-1.0	-61.87	306.93	3.72	-58.15
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O=C(CCC1=CC=CS1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735249	0	31	-1.0	-50.07	296.53	3.73	-46.34
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735250	0	30	-1.0	-49.78	283.63	1.98	-47.80
O=C(COC1CCCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735251	0	35	-1.0	-53.61	304.41	3.24	-50.37
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735252	0	34	-1.0	-48.73	304.43	0.18	-48.55
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735253	0	31	-1.0	-50.23	287.30	1.81	-48.42
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735254	0	31	-1.0	-59.36	282.49	0.91	-58.45
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735255	0	31	-1.0	-51.96	287.71	2.80	-49.16
CCCCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735256	0	34	-1.0	-51.17	312.43	3.75	-47.42
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CC1=CC(OCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=NO1	REAL250004735258	0	31	-1.0	-55.22	293.65	0.69	-54.53
NC(=O)NCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735259	0	36	-1.0	-58.05	321.63	-2.05	-60.10
CSCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735260	0	28	-1.0	-48.13	269.64	2.09	-46.04
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735261	0	34	-1.0	-52.45	304.30	3.28	-49.17
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735262	0	33	-1.0	-51.15	302.04	2.60	-48.55
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735263	0	37	-1.0	-48.09	322.31	0.58	-47.51
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735264	0	33	-1.0	-50.18	305.12	2.73	-47.45
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC1(Cl)Cl	REAL250004735265	0	25	-1.0	-47.67	268.41	2.65	-45.02
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)S1	REAL250004735266	0	31	-1.0	-54.39	297.05	3.75	-50.64
CCCCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735267	0	42	-1.0	-50.42	353.90	5.52	-44.90
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735268	0	32	-1.0	-61.44	289.86	3.81	-57.63
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735269	0	39	-1.0	-50.15	332.40	4.74	-45.41
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004735270	0	34	-1.0	-48.97	305.88	1.39	-47.58
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735271	0	31	-1.0	-51.36	290.93	2.97	-48.39
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004735272	0	32	-1.0	-52.87	282.49	3.59	-49.28
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CC=N1	REAL250004735273	0	31	-1.0	-52.10	289.89	-0.05	-52.15
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=NC(Cl)=C1	REAL250004735274	0	27	-1.0	-48.20	274.56	1.89	-46.31
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CN1	REAL250004735275	0	30	-1.0	-63.92	286.06	-2.26	-66.18
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735276	0	36	-1.0	-53.49	305.26	4.77	-48.72
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735277	0	32	-1.0	-54.59	280.34	3.46	-51.13
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004735278	0	31	-1.0	-50.27	283.41	1.96	-48.31
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=N1	REAL250004735279	0	34	-1.0	-52.81	309.12	2.42	-50.39
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735280	0	30	-1.0	-51.05	291.10	1.75	-49.30
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735281	0	34	-1.0	-52.83	301.03	2.71	-50.12
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735282	0	37	-1.0	-53.99	321.31	3.37	-50.62
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735283	0	34	-1.0	-52.39	297.57	3.70	-48.69
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)S1	REAL250004735284	0	31	-1.0	-51.53	297.02	3.74	-47.79
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)SC=C1	REAL250004735285	0	31	-1.0	-53.97	291.11	3.57	-50.40
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735286	0	27	-1.0	-65.71	266.44	-2.11	-67.82
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735287	0	35	-1.0	-53.97	311.13	3.50	-50.47
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004735288	0	34	-1.0	-50.34	292.79	3.67	-46.67
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735289	0	40	-1.0	-51.67	315.17	4.36	-47.31
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735290	0	31	-1.0	-53.22	279.76	1.93	-51.29
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735291	0	38	-1.0	-50.41	323.33	5.12	-45.29
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)S1	REAL250004735292	0	30	-1.0	-52.49	292.12	1.77	-50.72
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735293	0	32	-1.0	-52.54	293.79	2.56	-49.98
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C(=O)N1	REAL250004735294	0	31	-1.0	-70.36	286.72	1.07	-69.29
COCCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735295	0	35	-1.0	-50.54	314.06	0.15	-50.39
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CNC(=O)C1	REAL250004735296	0	29	-1.0	-48.01	265.43	-1.57	-49.58
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735297	0	31	-1.0	-52.83	280.98	2.00	-50.83
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735298	0	37	-1.0	-53.47	322.70	3.46	-50.01
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735299	0	37	-1.0	-52.63	320.05	3.29	-49.34
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735300	0	40	-1.0	-53.48	340.27	3.98	-49.50
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735301	0	34	-1.0	-49.95	301.58	1.47	-48.48
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735302	0	35	-1.0	-53.14	314.01	3.24	-49.90
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)S1	REAL250004735303	0	27	-1.0	-52.80	270.64	1.02	-51.78
O=C(C=CC1=CSC=N1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735304	0	28	-1.0	-56.80	281.26	1.52	-55.28
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735305	0	31	-1.0	-52.07	278.87	1.80	-50.27
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735306	0	28	-1.0	-49.47	261.46	1.39	-48.08
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1(C(F)(F)F)CC1	REAL250004735307	0	28	-1.0	-48.79	270.51	2.92	-45.87
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=N1	REAL250004735308	0	31	-1.0	-53.87	287.73	1.62	-52.25
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735309	0	34	-1.0	-50.62	305.23	2.82	-47.80
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004735310	0	34	-1.0	-52.45	306.31	4.50	-47.95
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735311	0	33	-1.0	-52.29	279.56	2.53	-49.76
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCCCCC1	REAL250004735312	0	37	-1.0	-51.82	297.81	3.87	-47.95
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735313	0	31	-1.0	-52.46	277.72	1.47	-50.99
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=CC(F)=C1F	REAL250004735314	0	28	-1.0	-58.08	273.39	3.39	-54.69
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCOCC1	REAL250004735315	0	35	-1.0	-50.75	291.91	1.39	-49.36
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004735316	0	40	-1.0	-51.49	318.55	4.50	-46.99
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735317	0	36	-1.0	-50.26	302.86	3.64	-46.62
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735318	0	39	-1.0	-50.54	320.15	4.16	-46.38
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004735319	0	31	-1.0	-59.89	288.50	3.99	-55.90
O=C(CCN1CCCC1=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735320	0	35	-1.0	-57.82	310.96	1.91	-55.91
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCCOC1	REAL250004735321	0	32	-1.0	-49.60	278.08	1.00	-48.60
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CSC=N1	REAL250004735322	0	24	-1.0	-57.72	248.25	0.04	-57.68
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735323	0	38	-1.0	-52.73	309.58	4.42	-48.31
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735324	0	31	-1.0	-53.91	275.30	2.96	-50.95
O=C(CCCN1C=CC=N1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735325	0	34	-1.0	-57.48	308.80	2.61	-54.87
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N=CO1	REAL250004735326	0	27	-1.0	-56.47	257.77	-1.53	-58.00
COC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)SC=C1	REAL250004735327	0	29	-1.0	-62.27	281.92	2.48	-59.79
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC1	REAL250004735328	0	34	-1.0	-53.15	287.28	3.24	-49.91
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1=O	REAL250004735329	0	31	-1.0	-73.71	285.90	2.35	-71.36
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=COC=N1	REAL250004735330	0	24	-1.0	-56.21	239.78	-2.35	-58.56
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735331	0	32	-1.0	-53.13	296.54	-1.43	-54.56
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735332	0	35	-1.0	-51.88	300.79	4.05	-47.83
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735333	0	39	-1.0	-50.80	323.14	4.08	-46.72
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C(C)C	REAL250004735334	0	39	-1.0	-51.05	308.35	3.76	-47.29
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735335	0	31	-1.0	-48.64	278.29	0.61	-48.03
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735336	0	29	-1.0	-52.90	272.38	1.77	-51.13
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CC=C1F	REAL250004735337	0	31	-1.0	-50.10	289.22	3.94	-46.16
O=C(COCC1CCCO1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735338	0	36	-1.0	-58.28	316.55	1.67	-56.61
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735339	0	36	-1.0	-53.23	312.95	2.35	-50.88
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735340	0	31	-1.0	-54.98	285.08	1.53	-53.45
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004735341	0	29	-1.0	-53.23	288.32	2.30	-50.93
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=N1	REAL250004735342	0	31	-1.0	-54.15	288.46	1.79	-52.36
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=N1	REAL250004735343	0	30	-1.0	-46.83	284.55	-2.07	-48.90
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735344	0	34	-1.0	-52.67	302.48	2.78	-49.89
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004735345	0	35	-1.0	-49.64	305.50	0.83	-48.81
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735346	0	35	-1.0	-50.08	295.81	1.72	-48.36
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735347	0	30	-1.0	-52.72	290.61	1.66	-51.06
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735348	0	31	-1.0	-48.63	288.05	2.65	-45.98
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735349	0	37	-1.0	-60.97	327.50	0.79	-60.18
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC2=CC=CC=C21	REAL250004735350	0	32	-1.0	-53.79	289.96	4.39	-49.40
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004735351	0	37	-1.0	-52.36	307.91	4.00	-48.36
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735352	0	31	-1.0	-50.52	278.01	3.18	-47.34
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N=CO1	REAL250004735353	0	33	-1.0	-57.52	299.26	-0.12	-57.64
O=C(COC1CCOCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735354	0	36	-1.0	-54.20	312.56	1.46	-52.74
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735355	0	42	-1.0	-51.55	342.39	5.03	-46.52
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735356	0	33	-1.0	-50.57	279.47	2.71	-47.86
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCSCC1	REAL250004735357	0	32	-1.0	-48.98	286.47	3.13	-45.85
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=N1	REAL250004735358	0	34	-1.0	-61.98	306.41	2.25	-59.73
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004735359	0	40	-1.0	-51.53	318.56	4.51	-47.02
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C(C)(C)C	REAL250004735360	0	36	-1.0	-49.81	291.38	3.07	-46.74
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735361	0	40	-1.0	-51.96	327.42	4.73	-47.23
O=C(CCC1CCCCO1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735362	0	38	-1.0	-52.04	320.92	2.75	-49.29
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735363	0	38	-1.0	-54.39	321.21	3.88	-50.51
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735364	0	31	-1.0	-54.44	271.35	1.38	-53.06
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC2CCC1O2	REAL250004735365	0	33	-1.0	-56.46	282.98	1.30	-55.16
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735366	0	33	-1.0	-51.38	285.08	2.90	-48.48
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N=NN1C	REAL250004735367	0	30	-1.0	-57.34	277.57	-0.09	-57.43
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=CS1	REAL250004735368	0	31	-1.0	-51.31	293.81	3.55	-47.76
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735369	0	36	-1.0	-50.82	301.64	3.30	-47.52
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC=CC1	REAL250004735370	0	29	-1.0	-51.52	260.44	2.63	-48.89
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1=CSC=C1	REAL250004735371	0	31	-1.0	-50.96	292.87	3.38	-47.58
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N=CO1	REAL250004735372	0	30	-1.0	-56.93	279.28	-0.75	-57.68
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735373	0	38	-1.0	-52.77	322.00	4.74	-48.03
CSCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735374	0	34	-1.0	-49.63	312.64	3.63	-46.00
O=C(CC1CCOC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735375	0	32	-1.0	-50.67	279.12	0.90	-49.77
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004735376	0	37	-1.0	-52.69	301.38	3.84	-48.85
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCCCCCC1	REAL250004735377	0	40	-1.0	-52.98	308.43	4.27	-48.71
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=CO1	REAL250004735378	0	31	-1.0	-53.97	285.74	3.02	-50.95
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004735379	0	31	-1.0	-52.20	290.34	3.98	-48.22
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735380	0	31	-1.0	-51.38	272.81	2.91	-48.47
CC1CCC(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004735381	0	38	-1.0	-52.72	324.27	2.68	-50.04
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735382	0	36	-1.0	-49.20	292.32	3.22	-45.98
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735383	0	42	-1.0	-51.01	349.57	5.25	-45.76
O=C(CCC1CCOCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735384	0	38	-1.0	-51.36	318.23	2.42	-48.94
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004735385	0	34	-1.0	-55.38	307.68	3.82	-51.56
O=C(CCCC1CCCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735386	0	40	-1.0	-50.67	333.00	5.03	-45.64
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735387	0	30	-1.0	-51.91	273.75	2.14	-49.77
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735388	0	42	-1.0	-49.98	345.86	5.20	-44.78
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCCC1	REAL250004735389	0	37	-1.0	-52.41	306.79	4.02	-48.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C(F)=C1	REAL250004735390	0	31	-1.0	-59.35	288.48	4.00	-55.35
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004735391	0	31	-1.0	-53.94	277.96	2.83	-51.11
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735392	0	28	-1.0	-53.90	270.58	2.78	-51.12
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)S1	REAL250004735393	0	26	-1.0	-47.10	275.35	2.74	-44.36
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004735394	0	31	-1.0	-56.68	284.76	2.64	-54.04
O=C(CCC1CCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735395	0	34	-1.0	-50.83	294.62	3.69	-47.14
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735396	0	35	-1.0	-52.06	314.84	2.23	-49.83
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=COCC1	REAL250004735397	0	27	-1.0	-53.15	252.65	0.72	-52.43
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735398	0	27	-1.0	-45.26	264.54	2.01	-43.25
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004735399	0	31	-1.0	-51.71	274.75	2.95	-48.76
O=C(CC1CCCCCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735400	0	40	-1.0	-51.31	316.46	4.50	-46.81
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1=CN(C)N=C1	REAL250004735401	0	34	-1.0	-55.72	306.67	2.16	-53.56
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735402	0	42	-1.0	-52.34	344.06	4.86	-47.48
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735403	0	31	-1.0	-51.56	287.04	2.59	-48.97
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735404	0	39	-1.0	-51.35	313.41	3.86	-47.49
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CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735406	0	30	-1.0	-58.30	274.41	2.02	-56.28
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004735407	0	34	-1.0	-54.25	290.53	3.27	-50.98
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1(C)C	REAL250004735408	0	37	-1.0	-52.33	307.12	4.42	-47.91
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735409	0	31	-1.0	-48.54	280.43	0.89	-47.65
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COC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004735412	0	29	-1.0	-53.17	284.23	1.50	-51.67
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004735413	0	31	-1.0	-53.22	270.80	2.70	-50.52
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735414	0	31	-1.0	-50.44	280.71	2.96	-47.48
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735415	0	42	-1.0	-50.16	349.96	5.24	-44.92
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004735416	0	34	-1.0	-50.99	308.97	3.57	-47.42
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=N1	REAL250004735417	0	31	-1.0	-56.35	290.56	-0.14	-56.49
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O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC12CCCC2	REAL250004735419	0	35	-1.0	-53.66	297.91	4.15	-49.51
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CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004735421	0	34	-1.0	-53.99	297.41	3.75	-50.24
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735422	0	39	-1.0	-54.06	311.43	3.48	-50.58
COCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004735423	0	38	-1.0	-54.37	324.34	2.32	-52.05
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CCCC1	REAL250004735424	0	29	-1.0	-54.88	262.94	2.73	-52.15
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004735425	0	29	-1.0	-60.53	271.72	2.75	-57.78
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735426	0	29	-1.0	-54.63	264.08	2.85	-51.78
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735427	0	35	-1.0	-54.81	299.02	2.79	-52.02
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCO1	REAL250004735428	0	32	-1.0	-54.76	279.62	1.00	-53.76
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)COC1	REAL250004735429	0	32	-1.0	-53.29	280.10	0.76	-52.53
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735430	0	34	-1.0	-51.30	296.07	1.33	-49.97
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735431	0	34	-1.0	-50.48	303.18	2.99	-47.49
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735432	0	30	-1.0	-51.61	279.74	2.05	-49.56
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004735433	0	40	-1.0	-52.18	321.05	4.28	-47.90
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735434	0	34	-1.0	-54.51	296.78	4.66	-49.85
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CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=N1	REAL250004735436	0	32	-1.0	-47.57	297.88	0.23	-47.34
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735437	0	30	-1.0	-51.84	273.78	2.10	-49.74
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735438	0	34	-1.0	-52.43	289.08	3.49	-48.94
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CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735440	0	36	-1.0	-51.01	295.49	3.39	-47.62
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CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004735442	0	37	-1.0	-54.69	310.15	3.92	-50.77
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)CC	REAL250004735443	0	34	-1.0	-52.38	294.67	3.65	-48.73
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004735444	0	30	-1.0	-52.76	278.97	2.10	-50.66
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004735445	0	37	-1.0	-51.13	308.23	4.11	-47.02
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004735446	0	35	-1.0	-53.86	300.21	4.10	-49.76
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004735447	0	34	-1.0	-54.55	290.75	3.20	-51.35
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CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004735450	0	31	-1.0	-51.93	271.36	2.73	-49.20
O=C(CC1CCSCC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735451	0	35	-1.0	-49.14	304.62	3.80	-45.34
CCOC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C(C)C	REAL250004735452	0	40	-1.0	-53.48	333.49	3.58	-49.90
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004735453	0	31	-1.0	-56.94	286.50	2.57	-54.37
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735454	0	33	-1.0	-48.41	296.71	2.16	-46.25
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735455	0	35	-1.0	-50.07	309.10	4.35	-45.72
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735456	0	26	-1.0	-51.79	260.56	1.76	-50.03
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004735457	0	35	-1.0	-56.01	303.18	3.03	-52.98
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC1	REAL250004735458	0	37	-1.0	-51.85	300.59	4.56	-47.29
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004735459	0	40	-1.0	-52.80	321.25	4.87	-47.93
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1F	REAL250004735460	0	31	-1.0	-60.50	287.38	3.95	-56.55
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735461	0	33	-1.0	-58.30	292.42	2.73	-55.57
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C(C1CC1)C1CC1	REAL250004735462	0	35	-1.0	-52.19	299.47	4.22	-47.97
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735463	0	31	-1.0	-52.15	272.02	2.84	-49.31
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N=C1	REAL250004735464	0	30	-1.0	-58.72	279.83	1.98	-56.74
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004735465	0	31	-1.0	-53.82	287.57	2.79	-51.03
CCCC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C(C)C	REAL250004735466	0	39	-1.0	-51.18	316.59	4.53	-46.65
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735467	0	35	-1.0	-56.18	307.13	4.57	-51.61
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735468	0	31	-1.0	-58.86	287.54	1.21	-57.65
CN(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C(=O)C1CC1	REAL250004735469	0	35	-1.0	-60.06	313.23	2.42	-57.64
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735470	0	39	-1.0	-50.62	322.43	4.94	-45.68
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCCC1	REAL250004735471	0	40	-1.0	-50.21	312.69	4.36	-45.85
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1SCCS1	REAL250004735472	0	27	-1.0	-54.17	270.00	2.64	-51.53
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CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCOCC1	REAL250004735474	0	38	-1.0	-50.67	312.30	2.17	-48.50
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CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004735476	0	34	-1.0	-51.01	309.84	3.48	-47.53
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735477	0	31	-1.0	-52.81	285.46	2.66	-50.15
COCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004735478	0	35	-1.0	-53.54	309.65	2.04	-51.50
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N=N1	REAL250004735479	0	33	-1.0	-55.61	304.96	1.05	-54.56
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735480	0	31	-1.0	-48.74	284.95	3.98	-44.76
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735481	0	31	-1.0	-49.35	288.52	2.60	-46.75
CC1(OCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004735482	0	35	-1.0	-54.51	302.08	3.00	-51.51
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCCCO1	REAL250004735483	0	32	-1.0	-54.82	279.14	2.23	-52.59
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004735484	0	32	-1.0	-54.33	279.19	3.41	-50.92
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004735485	0	29	-1.0	-49.64	283.58	-2.02	-51.66
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735486	0	34	-1.0	-53.55	300.52	2.74	-50.81
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C(C)S1	REAL250004735487	0	30	-1.0	-58.32	287.23	1.57	-56.75
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735488	0	31	-1.0	-52.19	272.03	2.84	-49.35
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)SC=N1	REAL250004735489	0	30	-1.0	-51.70	287.17	1.64	-50.06
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12CCC(CC1)C2	REAL250004735490	0	35	-1.0	-54.59	293.51	3.66	-50.93
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)COC1	REAL250004735492	0	29	-1.0	-48.18	262.05	-0.04	-48.22
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735493	0	34	-1.0	-52.91	288.88	3.32	-49.59
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735494	0	42	-1.0	-50.19	346.69	5.12	-45.07
COCCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735495	0	35	-1.0	-54.33	314.65	1.07	-53.26
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735496	0	42	-1.0	-50.53	344.21	5.71	-44.82
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CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1=O	REAL250004735498	0	36	-1.0	-50.34	306.02	2.96	-47.38
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735499	0	34	-1.0	-53.80	293.79	2.32	-51.48
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735500	0	37	-1.0	-50.56	318.75	1.97	-48.59
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CC(=O)N1	REAL250004735501	0	31	-1.0	-58.19	288.68	0.74	-57.45
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735502	0	42	-1.0	-51.33	338.45	4.92	-46.41
O=C(CCCC(F)(F)F)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735503	0	30	-1.0	-50.57	286.04	2.78	-47.79
CCCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)CCC	REAL250004735504	0	40	-1.0	-52.70	337.67	5.20	-47.50
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735505	0	36	-1.0	-49.84	300.87	2.90	-46.94
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CSC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735507	0	34	-1.0	-51.98	307.38	3.39	-48.59
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735508	0	32	-1.0	-50.46	295.18	3.69	-46.77
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004735509	0	32	-1.0	-56.08	285.97	2.06	-54.02
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C(C)=N1	REAL250004735510	0	32	-1.0	-47.37	290.74	1.85	-45.52
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)OC=N1	REAL250004735511	0	27	-1.0	-52.24	257.65	-1.55	-53.79
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004735512	0	30	-1.0	-53.17	279.62	-0.81	-53.98
CN1C=NN(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1=O	REAL250004735513	0	31	-1.0	-64.65	293.52	2.30	-62.35
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735514	0	34	-1.0	-55.30	306.56	2.24	-53.06
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735515	0	24	-1.0	-44.41	256.73	2.00	-42.41
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CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735517	0	36	-1.0	-57.28	318.85	3.94	-53.34
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CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735534	0	32	-1.0	-52.88	295.51	3.87	-49.01
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CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735567	0	33	-1.0	-50.27	281.36	2.88	-47.39
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COC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004735569	0	38	-1.0	-55.93	312.99	2.23	-53.70
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CN1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1=O	REAL250004735587	0	32	-1.0	-59.50	286.89	0.80	-58.70
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCCC1	REAL250004735588	0	38	-1.0	-52.43	311.45	2.42	-50.01
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735589	0	37	-1.0	-53.48	303.61	3.73	-49.75
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CCOC1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004735591	0	38	-1.0	-54.98	328.03	2.86	-52.12
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CNC(=O)C1	REAL250004735592	0	32	-1.0	-48.22	285.09	-1.05	-49.27
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CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735598	0	32	-1.0	-59.51	291.11	2.31	-57.20
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CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=CO1	REAL250004735629	0	34	-1.0	-55.64	304.75	3.35	-52.29
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004735630	0	33	-1.0	-52.63	300.45	2.87	-49.76
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CSC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004735633	0	32	-1.0	-51.24	293.39	3.27	-47.97
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004735634	0	30	-1.0	-49.39	290.66	1.80	-47.59
O=C(CCOCC(F)F)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735635	0	31	-1.0	-51.06	293.45	1.20	-49.86
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735636	0	36	-1.0	-48.20	311.73	3.17	-45.03
O=C(CCC(F)F)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735637	0	27	-1.0	-49.48	259.06	1.88	-47.60
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735638	0	31	-1.0	-54.33	276.32	2.91	-51.42
O=C(CC1OCCCO1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735639	0	33	-1.0	-52.75	290.22	1.26	-51.49
O=C(CC1OCCO1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735640	0	30	-1.0	-53.43	272.04	0.35	-53.08
COC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004735641	0	32	-1.0	-54.24	285.15	2.51	-51.73
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CC=N1	REAL250004735642	0	30	-1.0	-51.41	279.30	2.07	-49.34
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C(F)F	REAL250004735643	0	30	-1.0	-47.36	274.96	2.24	-45.12
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1C#N	REAL250004735644	0	29	-1.0	-52.28	285.31	1.03	-51.25
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC1	REAL250004735645	0	35	-1.0	-52.55	294.45	1.67	-50.88
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004735646	0	33	-1.0	-59.88	303.59	4.06	-55.82
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735647	0	37	-1.0	-52.80	314.65	2.96	-49.84
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=N1	REAL250004735648	0	30	-1.0	-50.97	285.40	-2.03	-53.00
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CSC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004735651	0	29	-1.0	-51.98	279.94	2.70	-49.28
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735652	0	36	-1.0	-50.61	303.70	3.57	-47.04
CCOC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC1	REAL250004735653	0	38	-1.0	-53.23	316.34	2.62	-50.61
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CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735655	0	35	-1.0	-50.57	300.18	1.78	-48.79
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735656	0	32	-1.0	-52.40	288.83	1.19	-51.21
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735657	0	42	-1.0	-50.35	344.63	4.86	-45.49
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735658	0	40	-1.0	-52.27	336.24	2.79	-49.48
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004735659	0	34	-1.0	-52.44	291.91	3.24	-49.20
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CS1	REAL250004735660	0	28	-1.0	-55.20	275.55	2.90	-52.30
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1C	REAL250004735661	0	31	-1.0	-55.97	284.22	2.49	-53.48
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COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004735663	0	35	-1.0	-55.89	301.43	2.27	-53.62
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CO1	REAL250004735664	0	33	-1.0	-55.66	304.75	-0.08	-55.74
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CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735666	0	31	-1.0	-56.74	289.13	2.56	-54.18
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCOCC1	REAL250004735667	0	36	-1.0	-51.69	302.91	-0.04	-51.73
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)OC=C1	REAL250004735668	0	34	-1.0	-57.18	303.75	3.15	-54.03
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735669	0	34	-1.0	-49.29	305.12	3.09	-46.20
CN1N=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=C1Cl	REAL250004735670	0	28	-1.0	-55.24	282.39	1.24	-54.00
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC=CCC1	REAL250004735671	0	35	-1.0	-51.78	295.28	3.64	-48.14
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=CS1	REAL250004735672	0	28	-1.0	-53.75	270.66	2.87	-50.88
CN1N=CC(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=N1	REAL250004735673	0	33	-1.0	-52.18	303.17	0.80	-51.38
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O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735675	0	32	-1.0	-48.68	295.94	2.65	-46.03
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735676	0	31	-1.0	-52.91	278.19	3.07	-49.84
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O=C(CCCC(=O)C1CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735678	0	36	-1.0	-58.99	322.20	3.91	-55.08
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCC1	REAL250004735679	0	37	-1.0	-53.33	303.95	3.74	-49.59
O=C(CSC(F)F)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735680	0	25	-1.0	-49.39	261.12	1.68	-47.71
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735681	0	37	-1.0	-53.11	317.13	4.37	-48.74
O=C(CCC1CCC(=O)N1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735682	0	35	-1.0	-54.91	308.62	0.31	-54.60
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1C	REAL250004735683	0	40	-1.0	-52.69	318.07	4.26	-48.43
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735684	0	33	-1.0	-49.82	292.90	1.46	-48.36
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735685	0	36	-1.0	-50.63	306.97	3.68	-46.95
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735686	0	40	-1.0	-53.96	330.37	4.83	-49.13
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1Cl	REAL250004735687	0	28	-1.0	-51.37	280.67	1.29	-50.08
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O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=NSC=C1	REAL250004735689	0	24	-1.0	-56.03	247.53	0.58	-55.45
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735690	0	37	-1.0	-53.68	304.18	3.90	-49.78
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735691	0	30	-1.0	-55.50	285.49	2.43	-53.07
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735692	0	31	-1.0	-52.59	276.07	2.92	-49.67
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O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=NN2CCCC2=C1	REAL250004735694	0	32	-1.0	-64.76	290.22	1.74	-63.02
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735695	0	37	-1.0	-53.22	301.72	4.08	-49.14
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=C(C#N)N1	REAL250004735696	0	30	-1.0	-50.78	288.01	1.87	-48.91
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C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735698	0	31	-1.0	-51.10	274.10	2.44	-48.66
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735699	0	33	-1.0	-57.90	288.37	2.66	-55.24
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CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=N1	REAL250004735701	0	34	-1.0	-55.93	309.12	2.33	-53.60
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=NN1C	REAL250004735702	0	34	-1.0	-54.41	306.02	2.06	-52.35
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COC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004735704	0	38	-1.0	-53.26	317.44	2.54	-50.72
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=N1	REAL250004735705	0	30	-1.0	-53.77	283.09	0.10	-53.67
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735706	0	33	-1.0	-57.84	300.57	-2.18	-60.02
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CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735708	0	31	-1.0	-52.87	278.19	3.07	-49.80
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C(C)(F)F	REAL250004735709	0	30	-1.0	-56.22	273.01	2.29	-53.93
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735710	0	30	-1.0	-45.50	278.30	0.84	-44.66
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CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=N1	REAL250004735712	0	33	-1.0	-54.30	301.70	0.69	-53.61
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C(F)=C1CCCC1	REAL250004735713	0	32	-1.0	-52.18	286.37	3.53	-48.65
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CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004735716	0	28	-1.0	-54.00	275.36	2.84	-51.16
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735717	0	34	-1.0	-52.37	300.49	2.56	-49.81
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=N1	REAL250004735718	0	28	-1.0	-62.18	266.40	0.90	-61.28
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CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735723	0	34	-1.0	-52.79	299.69	3.85	-48.94
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COC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004735725	0	35	-1.0	-50.97	294.10	1.71	-49.26
COC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735726	0	38	-1.0	-56.51	311.59	3.21	-53.30
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C(C)O1	REAL250004735727	0	30	-1.0	-56.99	279.75	-0.79	-57.78
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CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N=N1	REAL250004735731	0	33	-1.0	-55.86	302.26	0.80	-55.06
CC(C)(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004735732	0	37	-1.0	-48.98	301.79	3.99	-44.99
O=C(CN1CCCCC1=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735733	0	35	-1.0	-59.81	305.40	2.16	-57.65
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004735734	0	33	-1.0	-52.74	301.11	-0.04	-52.78
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O=C(CC1CCCC(=O)N1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735738	0	35	-1.0	-56.04	302.62	0.49	-55.55
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCCSC1	REAL250004735739	0	32	-1.0	-49.14	286.87	3.12	-46.02
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CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735741	0	31	-1.0	-51.22	277.21	3.06	-48.16
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CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC1	REAL250004735756	0	37	-1.0	-50.40	302.60	3.94	-46.46
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CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004735758	0	35	-1.0	-54.54	306.95	2.06	-52.48
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CC1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004735764	0	35	-1.0	-54.39	299.13	4.06	-50.33
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CC(C)CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735767	0	39	-1.0	-50.31	328.47	4.46	-45.85
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCCO1	REAL250004735768	0	35	-1.0	-52.08	292.55	1.77	-50.31
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC1	REAL250004735769	0	38	-1.0	-55.95	319.06	2.78	-53.17
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004735770	0	34	-1.0	-54.67	293.72	2.77	-51.90
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCC1	REAL250004735771	0	34	-1.0	-52.17	292.10	3.44	-48.73
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735772	0	33	-1.0	-49.44	292.11	3.63	-45.81
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735773	0	37	-1.0	-54.24	310.60	2.98	-51.26
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004735774	0	40	-1.0	-53.61	324.98	4.37	-49.24
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735775	0	31	-1.0	-62.64	284.85	1.58	-61.06
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CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735777	0	42	-1.0	-50.71	339.73	5.44	-45.27
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735778	0	39	-1.0	-50.60	318.09	4.69	-45.91
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC(=O)CC1	REAL250004735779	0	36	-1.0	-51.72	302.57	2.78	-48.94
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N(C)N=C1	REAL250004735780	0	31	-1.0	-49.82	279.84	2.08	-47.74
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735781	0	37	-1.0	-49.57	309.70	1.95	-47.62
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CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=N1	REAL250004735783	0	33	-1.0	-59.71	300.64	2.75	-56.96
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N=C1C	REAL250004735784	0	33	-1.0	-60.18	297.02	2.50	-57.68
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COC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=NN1C	REAL250004735787	0	32	-1.0	-56.21	299.36	0.23	-55.98
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CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=CN1	REAL250004735790	0	35	-1.0	-60.64	310.01	3.10	-57.54
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735791	0	37	-1.0	-52.66	317.70	3.06	-49.60
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CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735794	0	31	-1.0	-51.64	283.72	3.96	-47.68
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1(F)F	REAL250004735795	0	28	-1.0	-51.12	266.03	2.49	-48.63
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1(F)Cl	REAL250004735801	0	28	-1.0	-50.77	275.46	2.81	-47.96
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1F	REAL250004735802	0	28	-1.0	-48.08	261.32	2.38	-45.70
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COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004735810	0	29	-1.0	-52.24	267.41	0.56	-51.68
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COCC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004735812	0	35	-1.0	-51.59	308.60	1.95	-49.64
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=N1	REAL250004735813	0	31	-1.0	-60.55	286.94	1.60	-58.95
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CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735816	0	40	-1.0	-53.18	334.81	4.79	-48.39
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CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735828	0	37	-1.0	-59.80	321.01	0.61	-59.19
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CSCC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004735830	0	35	-1.0	-51.03	317.95	4.01	-47.02
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735831	0	36	-1.0	-52.54	301.06	3.30	-49.24
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735832	0	36	-1.0	-49.76	306.46	2.34	-47.42
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C(C)(C)C	REAL250004735833	0	37	-1.0	-53.28	308.49	3.80	-49.48
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COC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCOC1	REAL250004735839	0	36	-1.0	-51.61	310.83	1.42	-50.19
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COC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCCC1	REAL250004735845	0	38	-1.0	-54.58	313.69	3.98	-50.60
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735846	0	34	-1.0	-50.42	305.04	3.32	-47.10
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735847	0	34	-1.0	-53.47	288.34	3.10	-50.37
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004735848	0	35	-1.0	-55.99	295.14	3.09	-52.90
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCCO1	REAL250004735849	0	38	-1.0	-51.96	314.91	2.49	-49.47
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CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004735851	0	31	-1.0	-49.44	287.28	3.01	-46.43
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCNC(=O)C1	REAL250004736036	0	35	-1.0	-56.20	300.43	-0.28	-56.48
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CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCCO1	REAL250004736048	0	38	-1.0	-49.14	313.39	2.27	-46.87
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CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)=C1CC1	REAL250004736059	0	29	-1.0	-54.68	269.81	3.17	-51.51
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004736060	0	42	-1.0	-50.65	337.36	4.59	-46.06
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N=CS1	REAL250004736062	0	27	-1.0	-57.54	265.29	0.85	-56.69
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004736063	0	37	-1.0	-53.63	307.29	3.56	-50.07
CSC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C(C)C	REAL250004736064	0	34	-1.0	-52.32	298.13	3.02	-49.30
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CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004736067	0	34	-1.0	-53.51	285.62	3.11	-50.40
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCO1	REAL250004736068	0	36	-1.0	-58.01	312.54	0.51	-57.50
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CC12CC(CC(=O)[N-]S(=O)(=O)C3=CC=CC=C3)(C1)CO2	REAL250004736244	0	36	-1.0	-53.02	307.59	2.04	-50.98
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CC1(C)CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CO1	REAL250004736259	0	38	-1.0	-51.46	320.66	2.41	-49.05
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CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004736263	0	40	-1.0	-51.69	317.56	4.43	-47.26
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CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)(C1)CCO2	REAL250004736268	0	36	-1.0	-51.62	303.43	1.97	-49.65
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004736269	0	34	-1.0	-51.86	300.92	2.92	-48.94
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=CCCC1	REAL250004736272	0	35	-1.0	-53.24	295.13	3.69	-49.55
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCS1	REAL250004736273	0	35	-1.0	-49.20	298.85	3.97	-45.23
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CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004736275	0	33	-1.0	-50.36	290.44	2.94	-47.42
COC1CC(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004736276	0	38	-1.0	-52.67	328.11	2.65	-50.02
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=NO1	REAL250004736277	0	33	-1.0	-56.91	300.02	2.60	-54.31
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COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004736280	0	35	-1.0	-47.82	301.96	-0.22	-48.04
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=CS1	REAL250004736281	0	31	-1.0	-54.08	292.11	3.64	-50.44
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004736282	0	37	0.0	-58.12	310.16	3.31	-54.81
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004736283	0	33	-1.0	-51.30	288.56	2.69	-48.61
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C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004736285	0	27	-1.0	-54.62	265.27	1.73	-52.89
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CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004736287	0	35	-1.0	-54.63	304.19	-0.27	-54.90
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C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250004736317	0	34	-1.0	-54.16	302.73	4.60	-49.56
CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250004736318	0	30	-1.0	-51.57	270.86	3.15	-48.42
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CC(CF)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250004736320	0	33	-1.0	-47.23	297.39	3.93	-43.30
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250004736321	0	33	-1.0	-50.70	298.83	3.96	-46.74
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CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL250004736327	0	21	-1.0	-46.22	234.47	1.14	-45.08
CC(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL250004736328	0	27	-1.0	-47.01	275.31	2.63	-44.38
CCCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=C1Cl	REAL250004736329	0	27	-1.0	-46.83	276.26	2.72	-44.11
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CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736344	0	28	-1.0	-46.92	271.11	2.68	-44.24
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736345	0	33	-1.0	-44.71	302.19	3.43	-41.28
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CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736351	0	31	-1.0	-47.76	296.43	2.41	-45.35
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CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736353	0	28	-1.0	-46.79	273.52	2.82	-43.97
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736354	0	33	-1.0	-44.42	296.15	3.94	-40.48
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CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736358	0	30	-1.0	-45.30	280.30	2.67	-42.63
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CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736360	0	30	-1.0	-45.57	282.06	2.56	-43.01
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736361	0	27	-1.0	-44.83	262.17	2.03	-42.80
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736362	0	30	-1.0	-44.64	284.62	2.91	-41.73
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736363	0	27	-1.0	-44.58	263.13	2.13	-42.45
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CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1CC1	REAL250004736365	0	32	-1.0	-46.86	298.55	4.11	-42.75
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COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736367	0	28	-1.0	-47.39	274.57	1.46	-45.93
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736368	0	28	-1.0	-47.39	274.57	1.46	-45.93
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736369	0	31	-1.0	-47.41	296.48	2.45	-44.96
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736370	0	31	-1.0	-46.98	297.70	2.52	-44.46
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736371	0	31	-1.0	-46.22	295.90	2.28	-43.94
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CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736373	0	33	-1.0	-46.33	296.28	3.05	-43.28
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736374	0	31	-1.0	-46.57	294.44	1.99	-44.58
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736375	0	31	-1.0	-47.84	292.03	3.48	-44.36
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1=COC=N1	REAL250004736376	0	24	-1.0	-50.12	256.51	-1.83	-51.95
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736377	0	31	-1.0	-42.96	295.01	1.13	-41.83
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736378	0	29	-1.0	-47.10	289.11	2.29	-44.81
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736379	0	28	-1.0	-44.18	275.94	2.69	-41.49
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736380	0	31	-1.0	-44.63	294.74	3.70	-40.93
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736381	0	33	-1.0	-44.72	296.20	3.23	-41.49
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736382	0	31	-1.0	-48.54	288.08	1.90	-46.64
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736383	0	33	-1.0	-45.45	301.80	3.42	-42.03
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O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736385	0	31	-1.0	-45.39	289.53	3.43	-41.96
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736386	0	28	-1.0	-46.84	276.30	2.74	-44.10
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)CC1	REAL250004736387	0	31	-1.0	-47.76	294.59	3.34	-44.42
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1=COCC1	REAL250004736388	0	27	-1.0	-47.14	269.39	1.24	-45.90
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1CC1	REAL250004736389	0	31	-1.0	-44.98	292.12	3.49	-41.49
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736390	0	31	-1.0	-42.80	297.16	1.41	-41.39
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)CCC1	REAL250004736391	0	31	-1.0	-47.04	287.01	3.17	-43.87
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736392	0	31	-1.0	-44.51	297.44	3.48	-41.03
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1=CCCC1	REAL250004736393	0	29	-1.0	-48.70	279.68	3.25	-45.45
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)=C1	REAL250004736394	0	29	-1.0	-54.19	288.44	3.27	-50.92
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736395	0	29	-1.0	-48.47	280.80	3.37	-45.10
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736396	0	28	-1.0	-48.00	272.06	2.74	-45.26
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CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)C1	REAL250004736398	0	31	-1.0	-46.82	288.78	3.29	-43.53
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)CC1	REAL250004736399	0	28	-1.0	-46.68	271.86	2.82	-43.86
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736400	0	26	-1.0	-45.86	277.28	2.28	-43.58
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736401	0	31	-1.0	-46.09	288.76	3.36	-42.73
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736402	0	28	-1.0	-46.91	282.39	2.49	-44.42
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)CCC1	REAL250004736403	0	32	-1.0	-48.16	295.93	3.93	-44.23
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736404	0	31	-1.0	-46.10	288.74	3.36	-42.74
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)COC1	REAL250004736405	0	29	-1.0	-42.53	278.80	0.49	-42.04
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736406	0	32	-1.0	-44.63	311.91	4.21	-40.42
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1=CN=CN=C1	REAL250004736407	0	26	-1.0	-41.56	269.18	1.78	-39.78
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736408	0	32	-1.0	-47.00	312.23	4.39	-42.61
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1C=CCCC1	REAL250004736409	0	32	-1.0	-46.22	295.27	3.81	-42.41
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736410	0	28	-1.0	-42.90	280.31	-0.95	-43.85
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736411	0	29	-1.0	-45.88	290.41	3.43	-42.45
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)CC1	REAL250004736412	0	31	-1.0	-44.79	292.56	3.41	-41.38
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736413	0	33	-1.0	-44.45	298.08	3.40	-41.05
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736414	0	28	-1.0	-46.78	273.52	2.82	-43.96
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)=CO1	REAL250004736415	0	28	-1.0	-49.27	283.91	2.48	-46.79
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736416	0	28	-1.0	-52.43	280.72	0.80	-51.63
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736417	0	30	-1.0	-44.99	288.89	2.67	-42.32
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736418	0	28	-1.0	-46.40	282.38	2.31	-44.09
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736419	0	28	-1.0	-46.77	273.52	2.82	-43.95
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1=CC=NC=N1	REAL250004736420	0	26	-1.0	-46.54	270.10	1.68	-44.86
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1(F)CCC1	REAL250004736421	0	28	-1.0	-44.77	274.78	2.69	-42.08
O=C(CCC(F)F)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736422	0	27	-1.0	-43.80	275.79	2.40	-41.40
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736423	0	31	-1.0	-48.21	293.04	3.44	-44.77
O=C(COC(F)F)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736424	0	25	-1.0	-45.18	265.95	1.11	-44.07
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736425	0	31	-1.0	-46.82	294.93	3.59	-43.23
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1CC1(F)F	REAL250004736426	0	25	-1.0	-44.33	265.15	2.30	-42.03
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736427	0	31	-1.0	-46.48	292.79	3.44	-43.04
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736428	0	31	-1.0	-45.30	290.82	2.96	-42.34
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)[C@H]1C[C@@H]1C1CC1	REAL250004736429	0	32	-1.0	-47.08	305.83	4.40	-42.68
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736430	0	31	-1.0	-46.78	294.92	3.59	-43.19
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736431	0	28	-1.0	-48.06	283.98	2.65	-45.41
N#CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)CC1	REAL250004736432	0	29	-1.0	-52.94	289.61	2.99	-49.95
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)=N1	REAL250004736433	0	28	-1.0	-55.88	283.14	1.42	-54.46
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736434	0	31	-1.0	-45.25	293.94	3.58	-41.67
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736435	0	28	-1.0	-47.80	278.40	3.27	-44.53
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736436	0	32	-1.0	-44.54	305.52	3.65	-40.89
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1CC12CC2	REAL250004736437	0	29	-1.0	-47.28	284.60	3.62	-43.66
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)CC1F	REAL250004736438	0	28	-1.0	-50.69	276.54	2.93	-47.76
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COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)CC1	REAL250004736440	0	29	-1.0	-46.14	284.33	1.06	-45.08
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CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736443	0	31	-1.0	-46.66	297.80	3.52	-43.14
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736444	0	28	-1.0	-49.30	280.86	2.34	-46.96
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736445	0	27	-1.0	-40.24	267.97	2.14	-38.10
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COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736449	0	29	-1.0	-47.61	288.57	1.02	-46.59
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)=C1	REAL250004736450	0	28	-1.0	-49.20	283.60	2.35	-46.85
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)NC=N1	REAL250004736451	0	28	-1.0	-46.64	278.39	1.71	-44.93
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)C=CCC1	REAL250004736456	0	32	-1.0	-46.71	297.02	3.67	-43.04
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2)CC=CC1	REAL250004736457	0	32	-1.0	-46.01	296.80	3.67	-42.34
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1)C1CCC1F	REAL250004736458	0	28	-1.0	-50.18	272.39	2.75	-47.43
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CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1	REAL250004736460	0	30	-1.0	-40.57	287.06	2.65	-37.92
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737461	0	42	-1.0	-53.75	326.92	4.28	-49.47
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004737462	0	32	-1.0	-54.59	278.42	3.52	-51.07
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004737463	0	32	-1.0	-60.26	287.19	3.54	-56.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004737464	0	32	-1.0	-54.47	279.56	3.65	-50.82
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004737465	0	38	-1.0	-54.64	314.50	3.57	-51.07
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004737466	0	35	-1.0	-54.56	295.09	1.81	-52.75
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)COC1	REAL250004737467	0	35	-1.0	-52.75	294.70	1.54	-51.21
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737468	0	37	-1.0	-51.36	311.56	2.12	-49.24
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004737469	0	33	-1.0	-51.61	295.23	2.84	-48.77
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004737470	0	35	-1.0	-50.68	299.40	0.20	-50.48
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004737471	0	33	-1.0	-52.06	288.87	3.08	-48.98
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737472	0	37	-1.0	-52.26	304.58	4.28	-47.98
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737473	0	31	-1.0	-53.87	270.82	3.01	-50.86
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004737474	0	35	-1.0	-53.43	298.21	4.36	-49.07
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737475	0	39	-1.0	-50.82	314.88	4.27	-46.55
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004737476	0	30	-1.0	-47.60	279.41	2.31	-45.29
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCC1	REAL250004737477	0	40	-1.0	-54.63	325.82	4.67	-49.96
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)CC	REAL250004737478	0	37	-1.0	-52.08	310.16	4.45	-47.63
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=C1	REAL250004737479	0	33	-1.0	-52.61	294.45	2.90	-49.71
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004737480	0	40	-1.0	-51.64	323.71	5.06	-46.58
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004737481	0	38	-1.0	-53.75	315.70	4.89	-48.86
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004737482	0	37	-1.0	-54.10	305.36	4.18	-49.92
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004737483	0	32	-1.0	-46.84	283.23	3.26	-43.58
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004737484	0	33	-1.0	-54.39	295.80	2.84	-51.55
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004737484	1	33	-1.0	-56.12	296.41	2.44	-53.68
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004737485	0	34	-1.0	-51.94	286.85	3.52	-48.42
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004737486	0	31	-1.0	-52.97	270.19	3.28	-49.69
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=C1	REAL250004737487	0	34	-1.0	-57.07	301.55	3.54	-53.53
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737488	0	36	-1.0	-48.34	312.19	2.95	-45.39
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737489	0	38	-1.0	-51.92	324.39	4.63	-47.29
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737490	0	29	-1.0	-51.63	276.05	2.56	-49.07
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)O1	REAL250004737491	0	38	-1.0	-56.54	318.51	3.96	-52.58
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCCC1	REAL250004737492	0	40	-1.0	-51.75	315.55	5.24	-46.51
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004737493	0	38	-1.0	-52.06	321.79	5.43	-46.63
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004737494	0	34	-1.0	-52.05	287.51	3.63	-48.42
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)N=C1	REAL250004737495	0	33	-1.0	-58.70	294.89	2.96	-55.74
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)O1	REAL250004737496	0	34	-1.0	-53.76	303.07	3.58	-50.18
CCCC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)C(C)C	REAL250004737497	0	42	-1.0	-50.44	332.57	5.53	-44.91
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737498	0	42	-1.0	-50.57	334.13	5.58	-44.99
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737499	0	37	-1.0	-49.14	312.42	2.04	-47.10
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004737500	0	31	-1.0	-52.54	281.15	2.75	-49.79
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737501	0	34	-1.0	-52.83	300.95	3.44	-49.39
COCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CC1	REAL250004737502	0	38	-1.0	-53.18	326.65	2.84	-50.34
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737503	0	34	-1.0	-52.36	299.43	3.72	-48.64
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004737504	0	38	-1.0	-54.56	317.58	3.79	-50.77
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004737505	0	35	-1.0	-55.18	294.22	3.20	-51.98
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCC1	REAL250004737506	0	35	-1.0	-54.47	294.27	4.38	-50.09
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737507	0	37	-1.0	-53.61	316.00	3.53	-50.08
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004737508	0	34	-1.0	-52.00	287.51	3.63	-48.37
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004737509	0	38	-1.0	-54.68	308.58	4.62	-50.06
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004737510	0	35	-1.0	-54.83	302.91	4.11	-50.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004737511	0	32	-1.0	-48.11	277.64	0.77	-47.34
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004737512	0	37	-1.0	-52.34	299.47	4.01	-48.33
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C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737515	0	35	-1.0	-50.41	310.67	4.48	-45.93
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CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)=C1CCCC1	REAL250004737520	0	38	-1.0	-54.77	313.20	5.04	-49.73
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CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004737523	0	38	-1.0	-51.61	314.79	2.54	-49.07
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CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004737525	0	31	-1.0	-49.84	285.44	2.65	-47.19
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004737526	0	29	-1.0	-47.07	267.93	2.05	-45.02
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737527	0	39	-1.0	-53.06	310.99	3.81	-49.25
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004737528	0	36	-1.0	-50.14	303.16	2.36	-47.78
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004737529	0	33	-1.0	-53.38	285.10	1.84	-51.54
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CC1	REAL250004737530	0	34	-1.0	-50.47	303.44	3.36	-47.11
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737531	0	35	-1.0	-52.88	311.00	4.66	-48.22
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004737532	0	35	-1.0	-49.21	293.49	1.60	-47.61
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004737533	0	35	-1.0	-52.07	294.01	4.08	-47.99
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004737534	0	37	-1.0	-50.73	306.46	-0.20	-50.93
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCC1	REAL250004737535	0	35	-1.0	-51.81	295.82	1.72	-50.09
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737536	0	31	-1.0	-48.22	279.05	-0.67	-48.89
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737537	0	30	-1.0	-46.98	280.11	2.20	-44.78
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004737538	0	37	-1.0	-50.84	307.04	-0.68	-51.52
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004737539	0	38	-1.0	-54.95	308.62	2.32	-52.63
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737540	0	38	-1.0	-51.88	332.17	5.27	-46.61
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004737541	0	40	-1.0	-52.27	324.62	4.67	-47.60
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737542	0	37	-1.0	-51.86	315.10	2.25	-49.61
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737543	0	39	-1.0	-51.03	313.14	4.13	-46.90
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004737544	0	40	-1.0	-52.16	337.69	3.18	-48.98
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004737545	0	35	-1.0	-52.85	304.33	2.17	-50.68
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COC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCC1	REAL250004737547	0	38	-1.0	-54.23	313.60	2.56	-51.67
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004737548	0	38	-1.0	-54.20	306.77	3.30	-50.90
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737549	0	32	-1.0	-51.99	289.17	3.70	-48.29
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004737550	0	34	-1.0	-51.03	290.89	3.85	-47.18
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737551	0	36	-1.0	-50.25	296.85	3.67	-46.58
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004737552	0	40	-1.0	-53.06	315.50	4.69	-48.37
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004737553	0	31	-1.0	-52.64	272.29	3.09	-49.55
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004737554	0	33	-1.0	-55.44	295.45	3.04	-52.40
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C1	REAL250004737555	0	35	-1.0	-51.06	308.39	1.42	-49.64
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CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004737557	0	31	-1.0	-58.15	279.47	1.08	-57.07
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004737558	0	40	-1.0	-52.46	319.26	4.70	-47.76
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004737559	0	35	-1.0	-48.61	295.31	1.73	-46.88
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004737560	0	33	-1.0	-48.68	282.87	3.04	-45.64
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737561	0	34	-1.0	-49.73	294.14	2.88	-46.85
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004737562	0	38	-1.0	-54.86	309.01	4.83	-50.03
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004737563	0	31	-1.0	-52.09	281.14	2.58	-49.51
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004737564	0	33	-1.0	-49.78	296.60	1.38	-48.40
COC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)C(C)C	REAL250004737565	0	37	-1.0	-54.09	308.23	2.99	-51.10
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004737566	0	35	-1.0	-54.67	303.09	1.51	-53.16
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004737567	0	40	-1.0	-53.77	318.69	4.70	-49.07
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004737568	0	35	-1.0	-52.99	300.33	-0.25	-53.24
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CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004737571	0	31	-1.0	-52.63	272.28	3.10	-49.53
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004737572	0	38	-1.0	-52.94	312.54	4.80	-48.14
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737573	0	35	-1.0	-59.58	306.47	3.10	-56.48
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004737574	0	40	-1.0	-52.14	324.05	5.03	-47.11
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004737575	0	29	-1.0	-52.21	268.86	1.93	-50.28
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CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004737579	0	38	-1.0	-53.31	303.82	3.80	-49.51
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737580	0	42	-1.0	-53.26	332.48	4.57	-48.69
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COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737585	0	37	-1.0	-53.53	302.94	2.91	-50.62
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CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004737593	0	38	-1.0	-48.78	303.40	2.26	-46.52
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=NS1	REAL250004737594	0	30	-1.0	-56.73	284.54	2.37	-54.36
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCC1	REAL250004737595	0	35	-1.0	-50.86	309.57	3.99	-46.87
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004737596	0	30	-1.0	-49.28	274.55	2.67	-46.61
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737597	0	34	-1.0	-51.92	290.43	3.86	-48.06
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004737598	0	36	-1.0	-52.98	305.29	2.23	-50.75
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004737599	0	33	-1.0	-53.74	287.10	1.32	-52.42
COC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)C1CC1	REAL250004737600	0	35	-1.0	-53.73	305.07	3.46	-50.27
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=CC=N1	REAL250004737601	0	33	-1.0	-51.36	294.79	2.87	-48.49
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004737602	0	33	-1.0	-47.20	290.44	3.03	-44.17
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCCC1	REAL250004737603	0	38	-1.0	-52.66	308.04	2.54	-50.12
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737604	0	40	-1.0	-54.19	326.13	3.63	-50.56
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004737605	0	35	-1.0	-50.70	294.91	1.77	-48.93
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004737606	0	28	-1.0	-53.37	275.01	2.69	-50.68
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CC1	REAL250004737607	0	32	-1.0	-53.89	287.17	3.56	-50.33
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737608	0	39	-1.0	-50.71	319.18	4.35	-46.36
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CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004737610	0	35	-1.0	-52.57	304.34	2.17	-50.40
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004737611	0	37	-1.0	-52.36	307.41	4.03	-48.33
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=CS1	REAL250004737612	0	31	-1.0	-55.12	291.04	3.71	-51.41
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=C1C	REAL250004737613	0	34	-1.0	-55.60	299.67	3.28	-52.32
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004737614	0	28	-1.0	-50.88	264.71	1.38	-49.50
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCC1	REAL250004737615	0	38	-1.0	-55.59	315.51	3.04	-52.55
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004737616	0	30	-1.0	-53.36	276.77	0.06	-53.30
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737617	0	34	-1.0	-56.55	304.62	3.36	-53.19
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004737618	0	38	-1.0	-51.41	310.78	4.44	-46.97
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C=CS1	REAL250004737619	0	31	-1.0	-53.79	285.71	3.83	-49.96
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004737620	0	38	-1.0	-51.13	312.00	4.95	-46.18
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737621	0	34	-1.0	-52.77	293.68	3.86	-48.91
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004737622	0	28	-1.0	-50.25	263.90	2.57	-47.68
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004737623	0	40	-1.0	-53.24	319.56	4.52	-48.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004737624	0	28	-1.0	-49.40	276.60	2.47	-46.93
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004737625	0	40	-1.0	-53.27	334.03	5.36	-47.91
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737626	0	36	-1.0	-49.40	309.42	2.31	-47.09
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004737627	0	39	-1.0	-50.71	322.45	4.47	-46.24
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004737628	0	27	-1.0	-56.16	262.59	1.56	-54.60
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737629	0	40	-1.0	-53.64	319.67	4.70	-48.94
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737630	0	33	-1.0	-55.53	300.97	3.23	-52.30
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737631	0	34	-1.0	-52.48	291.40	3.72	-48.76
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004737632	0	36	-1.0	-53.72	310.06	2.34	-51.38
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004737633	0	40	-1.0	-53.42	316.78	5.05	-48.37
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737634	0	34	-1.0	-50.95	289.58	3.24	-47.71
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004737635	0	32	-1.0	-51.75	295.50	3.78	-47.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004737636	0	35	-1.0	-53.45	304.17	4.85	-48.60
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=N1	REAL250004737637	0	33	-1.0	-53.55	298.58	0.89	-52.66
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737638	0	36	-1.0	-57.95	316.05	-1.39	-59.34
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737639	0	37	-1.0	-51.70	309.98	3.94	-47.76
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737640	0	34	-1.0	-52.02	288.21	3.86	-48.16
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004737641	0	33	-1.0	-56.18	288.49	3.08	-53.10
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737642	0	33	-1.0	-45.94	291.38	1.74	-44.20
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004737643	0	31	-1.0	-53.94	282.72	2.92	-51.02
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004737644	0	35	-1.0	-52.26	301.42	4.50	-47.76
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004737645	0	32	-1.0	-59.02	288.37	3.26	-55.76
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=C1	REAL250004737646	0	31	-1.0	-53.88	290.84	3.62	-50.26
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737647	0	37	-1.0	-52.42	315.98	3.35	-49.07
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004737648	0	31	-1.0	-62.41	281.46	1.87	-60.54
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004737649	0	28	-1.0	-57.72	274.30	3.01	-54.71
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737650	0	40	-1.0	-51.22	327.84	2.58	-48.64
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737651	0	37	-1.0	-53.10	314.77	4.82	-48.28
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004737652	0	27	-1.0	-52.15	263.75	1.28	-50.87
COC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)C1CC1	REAL250004737653	0	38	-1.0	-50.89	312.47	3.62	-47.27
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=C(C)O1	REAL250004737654	0	33	-1.0	-56.92	294.83	0.17	-56.75
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004737655	0	37	-1.0	-50.69	315.00	4.75	-45.94
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004737656	0	40	-1.0	-48.83	317.28	4.78	-44.05
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004737657	0	37	-1.0	-50.96	307.32	4.14	-46.82
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004737658	0	35	-1.0	-48.92	302.36	3.92	-45.00
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004737659	0	34	-1.0	-51.13	292.70	3.85	-47.28
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004737660	0	30	-1.0	-56.33	276.96	0.39	-55.94
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004737661	0	31	-1.0	-53.88	276.74	3.72	-50.16
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737662	0	35	-1.0	-50.21	304.28	3.93	-46.28
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737663	0	40	-1.0	-53.95	328.72	2.40	-51.55
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004737664	0	32	-1.0	-49.49	280.16	1.12	-48.37
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004737665	0	34	-1.0	-50.92	299.55	3.92	-47.00
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004737666	0	37	-1.0	-52.59	304.35	4.08	-48.51
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004737667	0	40	-1.0	-50.28	318.09	4.73	-45.55
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004737668	0	37	-1.0	-55.49	325.73	4.48	-51.01
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C1	REAL250004737669	0	38	-1.0	-51.42	322.32	2.88	-48.54
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004737670	0	38	-1.0	-54.20	314.61	4.86	-49.34
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)N=N1	REAL250004737671	0	32	-1.0	-56.93	290.12	1.81	-55.12
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004737672	0	36	-1.0	-56.75	298.57	2.07	-54.68
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004737673	0	42	-1.0	-50.22	343.95	5.25	-44.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004737674	0	38	-1.0	-51.61	308.04	2.56	-49.05
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004737675	0	37	-1.0	-51.61	307.24	4.30	-47.31
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737676	0	40	-1.0	-54.29	326.08	3.77	-50.52
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737677	0	34	-1.0	-62.20	300.32	2.38	-59.82
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737678	0	42	-1.0	-50.47	333.58	5.48	-44.99
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)N(C)N=C1	REAL250004737679	0	34	-1.0	-50.15	294.92	3.05	-47.10
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737680	0	40	-1.0	-49.56	325.19	2.74	-46.82
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004737681	0	37	-1.0	-48.74	308.92	4.27	-44.47
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004737682	0	30	-1.0	-46.47	279.46	2.96	-43.51
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004737683	0	36	-1.0	-52.69	298.96	4.40	-48.29
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737684	0	40	-1.0	-52.71	333.18	3.85	-48.86
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004737685	0	38	-1.0	-51.79	309.69	4.84	-46.95
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004737686	0	32	-1.0	-53.08	283.36	3.89	-49.19
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004737687	0	31	-1.0	-50.98	281.51	3.28	-47.70
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004737688	0	32	-1.0	-52.76	285.44	3.90	-48.86
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004737689	0	40	-1.0	-50.68	312.22	4.60	-46.08
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004737690	0	37	-1.0	-51.74	308.93	4.27	-47.47
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004737691	0	31	-1.0	-47.83	276.81	3.18	-44.65
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737692	0	37	-1.0	-50.65	306.01	3.78	-46.87
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004737693	0	38	-1.0	-52.31	315.98	4.78	-47.53
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=N1	REAL250004737694	0	34	-1.0	-62.30	303.19	2.54	-59.76
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004737695	0	28	-1.0	-50.00	257.56	2.47	-47.53
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004737696	0	38	-1.0	-53.25	319.29	4.90	-48.35
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CC1	REAL250004737697	0	32	-1.0	-51.19	278.07	1.67	-49.52
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004737698	0	33	-1.0	-48.73	287.43	2.65	-46.08
COCC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CC1	REAL250004737699	0	38	-1.0	-51.52	324.09	2.74	-48.78
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004737700	0	34	-1.0	-60.33	302.43	2.40	-57.93
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004737701	0	34	-1.0	-54.59	290.20	3.81	-50.78
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)O1	REAL250004737702	0	32	-1.0	-52.81	293.01	2.58	-50.23
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004737703	0	34	-1.0	-51.00	304.25	3.70	-47.30
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004737704	0	31	-1.0	-55.31	274.79	3.49	-51.82
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004737705	0	40	-1.0	-51.79	323.40	4.79	-47.00
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004737706	0	38	-1.0	-53.54	320.57	5.16	-48.38
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004737707	0	33	-1.0	-50.17	287.14	1.67	-48.50
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737708	0	39	-1.0	-52.43	316.55	4.10	-48.33
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)C(C)(C)C	REAL250004737709	0	40	-1.0	-52.95	324.40	4.61	-48.34
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004737710	0	35	-1.0	-52.42	293.66	4.25	-48.17
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004737711	0	38	-1.0	-52.61	309.23	4.92	-47.69
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)OC=C1	REAL250004737712	0	34	-1.0	-53.31	301.70	3.39	-49.92
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004737713	0	37	-1.0	-52.65	305.22	3.89	-48.76
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737714	0	38	-1.0	-55.81	310.73	3.89	-51.92
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004737715	0	31	-1.0	-58.47	287.98	2.29	-56.18
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737716	0	34	-1.0	-52.72	296.56	3.80	-48.92
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004737717	0	30	-1.0	-62.16	278.42	2.23	-59.93
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737718	0	31	-1.0	-55.44	279.20	2.79	-52.65
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737719	0	35	-1.0	-50.71	307.34	1.01	-49.70
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737720	0	40	-1.0	-54.08	333.16	4.10	-49.98
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C1	REAL250004737721	0	35	-1.0	-54.53	300.57	1.89	-52.64
CCOC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)C1CC1	REAL250004737722	0	38	-1.0	-54.93	322.26	4.43	-50.50
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004737723	0	30	-1.0	-45.66	266.73	2.41	-43.25
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004737724	0	30	-1.0	-55.62	283.88	1.79	-53.83
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004737725	0	30	-1.0	-49.58	272.36	-1.58	-51.16
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737726	0	34	-1.0	-50.91	301.26	4.16	-46.75
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737726	1	35	0.0	-46.39	304.69	4.67	-41.72
CCOC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCC1	REAL250004737727	0	38	-1.0	-52.52	317.67	2.67	-49.85
COC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)C1CCC1	REAL250004737728	0	38	-1.0	-53.31	319.43	3.95	-49.36
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004737729	0	33	-1.0	-51.93	286.56	1.80	-50.13
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004737730	0	35	-1.0	-51.92	294.82	4.26	-47.66
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004737731	0	35	-1.0	-51.85	299.48	4.31	-47.54
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737732	0	34	-1.0	-54.39	302.37	2.52	-51.87
CCOC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)C(C)C	REAL250004737733	0	40	-1.0	-54.62	330.25	3.95	-50.67
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004737734	0	37	-1.0	-48.42	311.19	1.58	-46.84
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737735	0	30	-1.0	-48.77	274.09	2.17	-46.60
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737736	0	33	-1.0	-49.19	295.57	2.90	-46.29
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737737	0	37	-1.0	-48.69	313.27	0.78	-47.91
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004737738	0	31	-1.0	-52.76	278.29	3.10	-49.66
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004737739	0	33	-1.0	-49.19	291.75	0.90	-48.29
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004737740	0	38	-1.0	-55.22	309.55	4.94	-50.28
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737741	0	37	-1.0	-54.89	308.69	3.10	-51.79
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004737742	0	38	-1.0	-53.35	319.76	5.10	-48.25
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004737743	0	38	-1.0	-53.66	322.62	5.15	-48.51
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004737744	0	38	-1.0	-53.66	314.05	4.70	-48.96
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737745	0	37	-1.0	-48.15	312.11	3.38	-44.77
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004737746	0	29	-1.0	-56.68	268.47	1.21	-55.47
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004737747	0	38	-1.0	-49.78	312.66	2.36	-47.42
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737748	0	32	-1.0	-53.78	287.33	1.30	-52.48
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004737749	0	29	-1.0	-47.07	281.57	2.44	-44.63
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737750	0	30	-1.0	-57.56	273.32	2.02	-55.54
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004737751	0	38	-1.0	-53.67	320.00	5.11	-48.56
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004737752	0	29	-1.0	-54.59	271.69	-0.38	-54.97
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)O1	REAL250004737753	0	33	-1.0	-53.56	297.81	0.21	-53.35
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=C1	REAL250004737754	0	31	-1.0	-55.63	281.92	2.80	-52.83
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004737755	0	35	-1.0	-65.76	298.95	1.46	-64.30
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004737756	0	34	-1.0	-51.91	297.72	-0.57	-52.48
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)NC=N1	REAL250004737757	0	31	-1.0	-52.64	276.73	2.17	-50.47
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737758	0	39	-1.0	-50.30	316.41	4.96	-45.34
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004737759	0	36	-1.0	-55.25	315.42	5.55	-49.70
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004737760	0	38	-1.0	-51.22	308.57	4.68	-46.54
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004737761	0	35	-1.0	-49.48	301.53	0.14	-49.34
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004737762	0	38	-1.0	-51.35	325.00	5.44	-45.91
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737763	0	37	-1.0	-48.37	302.24	3.92	-44.45
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004737764	0	32	-1.0	-53.89	285.33	2.77	-51.12
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004737765	0	35	-1.0	-55.00	297.32	2.89	-52.11
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CC1	REAL250004737766	0	38	-1.0	-51.22	314.94	4.63	-46.59
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004737767	0	38	-1.0	-53.15	308.32	3.69	-49.46
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004737768	0	38	-1.0	-53.01	310.58	4.87	-48.14
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004737769	0	35	-1.0	-52.87	294.66	4.80	-48.07
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737770	0	34	-1.0	-59.55	305.85	3.07	-56.48
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004737771	0	38	-1.0	-52.88	311.38	4.68	-48.20
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737772	0	30	-1.0	-52.83	290.69	3.49	-49.34
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004737773	0	29	-1.0	-62.01	269.07	1.50	-60.51
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004737774	0	34	-1.0	-49.88	289.20	3.17	-46.71
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737775	0	38	-1.0	-57.55	319.80	3.24	-54.31
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004737776	0	30	-1.0	-49.86	275.38	2.02	-47.84
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004737777	0	32	-1.0	-48.19	291.33	1.78	-46.41
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004737778	0	35	-1.0	-55.05	295.93	4.39	-50.66
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004737779	0	38	-1.0	-51.81	311.92	4.99	-46.82
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004737780	0	35	-1.0	-51.65	295.85	3.93	-47.72
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CC1	REAL250004737781	0	40	-1.0	-54.89	335.98	5.33	-49.56
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=NO1	REAL250004737782	0	33	-1.0	-58.45	296.55	2.81	-55.64
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=C1	REAL250004737783	0	33	-1.0	-51.77	297.32	2.80	-48.97
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737784	0	37	-1.0	-49.47	311.93	4.24	-45.23
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737785	0	38	-1.0	-49.10	317.78	2.50	-46.60
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004737786	0	35	-1.0	-52.30	304.70	2.01	-50.29
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004737787	0	28	-1.0	-48.82	266.87	2.05	-46.77
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004737788	0	37	-1.0	-52.97	307.12	4.45	-48.52
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004737789	0	35	-1.0	-51.97	295.13	4.11	-47.86
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004737790	0	38	-1.0	-53.30	308.09	1.92	-51.38
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004737791	0	33	-1.0	-63.35	296.43	1.17	-62.18
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004737792	0	32	-1.0	-42.04	286.66	1.30	-40.74
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737793	0	34	-1.0	-51.65	300.00	-0.05	-51.70
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004737794	0	36	-1.0	-52.35	302.42	2.47	-49.88
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004737795	0	40	-1.0	-50.88	333.52	5.11	-45.77
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737796	0	38	-1.0	-53.80	317.95	2.55	-51.25
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004737797	0	38	-1.0	-49.91	295.41	4.98	-44.93
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004737798	0	36	-1.0	-53.21	300.94	2.55	-50.66
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004737799	0	37	-1.0	-50.76	309.85	4.33	-46.43
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004737800	0	31	-1.0	-55.85	272.89	2.97	-52.88
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737801	0	33	-1.0	-50.85	297.21	2.61	-48.24
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CC1	REAL250004737802	0	35	-1.0	-54.37	302.28	3.34	-51.03
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=C1	REAL250004737803	0	30	-1.0	-49.10	285.76	2.16	-46.94
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004737804	0	31	-1.0	-53.14	278.46	3.41	-49.73
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004737805	0	33	-1.0	-46.05	285.82	2.93	-43.12
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004737806	0	33	-1.0	-54.57	286.04	3.08	-51.49
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004737807	0	34	-1.0	-49.72	294.51	3.97	-45.75
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737808	0	37	-1.0	-50.72	317.55	4.40	-46.32
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004737809	0	29	-1.0	-46.75	271.47	3.02	-43.73
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004737810	0	37	-1.0	-51.72	317.78	1.91	-49.81
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004737811	0	32	-1.0	-52.34	290.99	2.81	-49.53
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004737812	0	29	-1.0	-59.69	267.46	2.90	-56.79
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737813	0	34	-1.0	-50.15	296.35	3.64	-46.51
CCC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)C(C)C	REAL250004737814	0	39	-1.0	-49.94	311.07	4.76	-45.18
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)C(C)C	REAL250004737815	0	37	-1.0	-52.54	307.95	4.20	-48.34
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004737816	0	33	-1.0	-49.27	296.78	2.82	-46.45
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004737817	0	36	-1.0	-55.88	294.94	3.75	-52.13
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)=C1CC1	REAL250004737818	0	32	-1.0	-54.76	284.86	4.14	-50.62
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)OC=N1	REAL250004737819	0	33	-1.0	-52.76	294.19	0.16	-52.60
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)N=CS1	REAL250004737820	0	30	-1.0	-57.02	280.78	1.65	-55.37
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004737821	0	40	-1.0	-53.19	322.73	4.35	-48.84
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004737822	0	31	-1.0	-52.01	273.75	3.01	-49.00
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737823	0	30	-1.0	-49.22	268.36	2.45	-46.77
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004737824	0	37	-1.0	-53.46	301.11	3.89	-49.57
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737825	0	35	-1.0	-60.54	305.15	3.28	-57.26
C#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCCC1	REAL250004737826	0	36	-1.0	-54.03	308.17	4.62	-49.41
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004737827	0	35	-1.0	-48.61	302.17	3.54	-45.07
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737828	0	40	-1.0	-51.84	328.59	3.26	-48.58
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004737829	0	34	-1.0	-51.80	300.66	2.13	-49.67
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCO1	REAL250004737830	0	33	-1.0	-52.74	284.63	2.50	-50.24
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737831	0	35	-1.0	-55.83	297.08	4.67	-51.16
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004737832	0	31	-1.0	-51.15	278.07	-1.53	-52.68
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004737833	0	35	-1.0	-51.85	298.59	0.25	-51.60
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004737834	0	28	-1.0	-47.41	257.70	2.52	-44.89
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004737835	0	29	-1.0	-51.70	270.71	0.79	-50.91
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737836	0	37	-1.0	-50.67	313.68	4.38	-46.29
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737837	0	36	-1.0	-52.34	318.91	3.38	-48.96
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004737838	0	36	-1.0	-56.33	305.08	3.15	-53.18
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737839	0	42	-1.0	-50.92	332.44	4.95	-45.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004737840	0	32	-1.0	-53.11	285.94	3.82	-49.29
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004737841	0	33	-1.0	-51.52	291.12	-0.76	-52.28
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004737842	0	31	-1.0	-53.67	288.35	1.63	-52.04
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004737843	0	34	-1.0	-49.71	300.27	4.00	-45.71
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004737844	0	30	-1.0	-49.33	272.82	-1.77	-51.10
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004737845	0	30	-1.0	-49.43	272.77	-1.76	-51.19
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)C1CC1	REAL250004737846	0	40	-1.0	-50.85	328.16	5.12	-45.73
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737847	0	35	-1.0	-54.16	301.74	4.54	-49.62
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004737848	0	35	-1.0	-48.62	306.28	2.45	-46.17
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004737849	0	33	-1.0	-48.82	298.45	-0.19	-49.01
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004737850	0	34	-1.0	-49.04	290.20	3.49	-45.55
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004737851	0	40	-1.0	-53.64	323.35	4.68	-48.96
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737852	0	34	-1.0	-53.02	303.47	3.53	-49.49
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004737853	0	36	-1.0	-55.16	304.97	1.79	-53.37
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C1	REAL250004737854	0	40	-1.0	-52.50	324.63	4.66	-47.84
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004737855	0	33	-1.0	-48.36	289.56	3.23	-45.13
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004737856	0	31	-1.0	-52.64	272.29	3.09	-49.55
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)C=NS1	REAL250004737857	0	30	-1.0	-47.48	281.16	2.43	-45.05
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=N1	REAL250004737858	0	33	-1.0	-65.20	297.75	3.34	-61.86
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004737859	0	36	-1.0	-49.53	305.30	3.69	-45.84
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737860	0	31	-1.0	-48.62	291.72	3.49	-45.13
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004737861	0	40	-1.0	-51.75	327.02	4.99	-46.76
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004737862	0	40	-1.0	-50.76	331.62	5.27	-45.49
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004737863	0	40	0.0	-43.44	315.29	4.17	-39.27
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004737863	1	40	0.0	-55.46	321.51	3.96	-51.50
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737864	0	40	-1.0	-48.87	322.74	4.63	-44.24
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)OC	REAL250004737865	0	37	-1.0	-52.02	309.09	2.91	-49.11
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004737866	0	36	-1.0	-46.07	308.31	2.99	-43.08
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004737867	0	37	-1.0	-53.41	312.34	4.59	-48.82
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004737868	0	36	-1.0	-50.69	306.19	2.22	-48.47
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004737869	0	33	-1.0	-55.28	284.13	1.75	-53.53
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004737870	0	35	-1.0	-51.46	294.39	4.06	-47.40
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004737871	0	33	-1.0	-51.08	291.03	2.79	-48.29
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004737872	0	40	-1.0	-53.18	328.46	4.85	-48.33
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004737873	0	32	-1.0	-49.60	290.04	2.63	-46.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004737874	0	34	-1.0	-43.75	297.87	3.04	-40.71
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004737875	0	36	-1.0	-54.65	306.32	2.11	-52.54
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004737876	0	34	-1.0	-51.86	293.39	3.57	-48.29
CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737877	0	31	-1.0	-51.69	284.92	2.96	-48.73
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004737878	0	35	-1.0	-55.97	297.32	3.20	-52.77
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=C1	REAL250004737879	0	33	-1.0	-56.77	305.28	5.23	-51.54
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004737880	0	36	-1.0	-56.20	300.29	2.31	-53.89
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004737881	0	35	-1.0	-51.72	305.84	4.37	-47.35
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004737882	0	35	-1.0	-48.79	305.85	4.01	-44.78
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004737883	0	38	-1.0	-51.74	311.82	5.00	-46.74
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CC1	REAL250004737884	0	38	-1.0	-51.50	315.32	4.70	-46.80
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C)C(C)C	REAL250004737885	0	42	-1.0	-50.99	328.59	4.62	-46.37
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004737886	0	35	-1.0	-52.54	293.75	4.52	-48.02
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004737887	0	36	-1.0	-54.74	310.56	2.51	-52.23
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737888	0	35	-1.0	-53.17	310.24	4.45	-48.72
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004737889	0	35	-1.0	-51.34	296.42	4.15	-47.19
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004737890	0	36	-1.0	-51.54	311.48	4.10	-47.44
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004737891	0	31	-1.0	-50.34	279.07	1.46	-48.88
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737892	0	32	-1.0	-51.97	291.25	1.04	-50.93
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004737893	0	33	-1.0	-51.85	294.78	0.94	-50.91
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004737894	0	32	-1.0	-55.75	285.54	3.88	-51.87
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004737895	0	29	-1.0	-54.48	275.50	1.57	-52.91
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)N=N1	REAL250004737896	0	32	-1.0	-52.94	292.70	0.66	-52.28
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004737897	0	38	-1.0	-51.42	313.92	5.03	-46.39
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004737898	0	33	-1.0	-52.65	285.09	1.84	-50.81
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)CCC1	REAL250004737899	0	35	-1.0	-53.91	295.50	4.21	-49.70
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004737900	0	36	-1.0	-51.23	300.29	2.05	-49.18
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004737901	0	35	-1.0	-54.24	299.02	4.22	-50.02
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004737902	0	29	-1.0	-51.13	268.59	2.26	-48.87
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004737903	0	38	-1.0	-52.09	312.34	2.41	-49.68
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737904	0	31	-1.0	-53.17	273.33	1.73	-51.44
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004737905	0	35	-1.0	-52.85	292.97	4.35	-48.50
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=C1	REAL250004737906	0	33	-1.0	-58.74	295.35	2.81	-55.93
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004737907	0	38	-1.0	-57.00	310.42	3.25	-53.75
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=NN1C	REAL250004737908	0	34	-1.0	-62.64	301.20	2.16	-60.48
CCCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737909	0	40	-1.0	-51.69	338.91	3.24	-48.45
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3C)C[C@@H]12	REAL250004737910	0	36	-1.0	-57.88	312.77	2.60	-55.28
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004737911	0	38	-1.0	-55.33	311.55	3.42	-51.91
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004737912	0	38	-1.0	-51.55	320.66	5.09	-46.46
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737913	0	42	-1.0	-51.98	335.69	4.93	-47.05
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004737914	0	28	-1.0	-50.42	262.40	2.62	-47.80
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004737915	0	28	-1.0	-50.94	261.98	2.79	-48.15
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004737916	0	35	-1.0	-54.81	300.35	4.26	-50.55
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004737917	0	31	-1.0	-56.39	278.76	2.99	-53.40
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004737918	0	34	-1.0	-50.07	291.21	3.70	-46.37
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004737919	0	33	-1.0	-50.27	284.76	1.42	-48.85
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004737920	0	34	-1.0	-51.49	283.63	3.55	-47.94
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004737921	0	35	-1.0	-54.01	292.20	1.76	-52.25
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004737922	0	31	-1.0	-57.82	273.64	3.53	-54.29
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004737923	0	31	-1.0	-43.36	288.81	2.34	-41.02
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004737924	0	37	-1.0	-52.00	316.38	3.71	-48.29
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004737925	0	36	-1.0	-54.40	306.26	3.55	-50.85
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004737926	0	38	-1.0	-53.02	310.62	4.48	-48.54
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004737927	0	38	-1.0	-54.47	313.03	4.91	-49.56
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004737928	0	36	-1.0	-50.22	305.90	3.73	-46.49
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004737929	0	30	-1.0	-55.48	275.40	3.49	-51.99
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004737930	0	40	0.0	-57.74	325.52	4.10	-53.64
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737931	0	30	-1.0	-55.02	280.75	2.52	-52.50
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C	REAL250004737932	0	30	-1.0	-54.13	273.37	3.76	-50.37
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004737933	0	29	-1.0	-50.18	264.43	-1.83	-52.01
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004737934	0	28	-1.0	-49.51	277.82	2.54	-46.97
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004737935	0	36	-1.0	-54.74	297.54	4.75	-49.99
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004737936	0	35	-1.0	-53.11	302.39	4.36	-48.75
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)=CN1C	REAL250004737937	0	35	-1.0	-62.46	306.37	4.02	-58.44
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C)O1	REAL250004737938	0	30	-1.0	-52.83	276.72	-0.44	-53.27
O=C([N-]S(=O)(=O)C1=CC=CS1)C1=CC=C(Cl)O1	REAL250004737939	0	22	-1.0	-48.43	253.94	0.77	-47.66
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=CC=CS2)C=N1	REAL250004737940	0	29	-1.0	-55.80	290.47	1.20	-54.60
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CCOCC1	REAL250004737941	0	29	-1.0	-50.08	270.05	0.00	-50.08
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=CC=CS2)O1	REAL250004737942	0	29	-1.0	-53.46	291.33	2.37	-51.09
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004737943	0	26	-1.0	-51.25	275.31	2.65	-48.60
O=C(CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004737944	0	28	-1.0	-48.78	283.25	2.92	-45.86
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004737945	0	34	-1.0	-49.79	296.69	3.14	-46.65
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)C=C1	REAL250004737946	0	31	-1.0	-50.55	298.25	3.53	-47.02
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=C1F	REAL250004737947	0	28	-1.0	-51.80	281.15	2.98	-48.82
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=N1	REAL250004737948	0	28	-1.0	-48.02	281.57	-1.02	-49.04
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CC2CCC1C2	REAL250004737949	0	32	-1.0	-51.95	282.66	2.71	-49.24
O=C([N-]S(=O)(=O)C1=CC=CS1)C1=CC=C(F)C=C1	REAL250004737950	0	25	-1.0	-47.89	260.86	2.34	-45.55
O=C([N-]S(=O)(=O)C1=CC=CS1)C1=CC=CN=C1	REAL250004737951	0	24	-1.0	-50.68	249.44	0.49	-50.19
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004737952	0	25	-1.0	-48.92	267.07	1.97	-46.95
O=C([N-]S(=O)(=O)C1=CC=CS1)C1=CC=CO1	REAL250004737953	0	22	-1.0	-53.35	236.89	0.16	-53.19
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)SC=C1	REAL250004737954	0	25	-1.0	-51.96	262.56	1.86	-50.10
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)S1	REAL250004737955	0	25	-1.0	-52.87	267.48	1.98	-50.89
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CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738084	0	33	-1.0	-48.55	294.78	2.66	-45.89
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CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738098	0	36	-1.0	-49.09	315.06	3.11	-45.98
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CS1)C(C)C	REAL250004738099	0	36	-1.0	-49.44	305.04	2.86	-46.58
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COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=N1	REAL250004738105	0	27	-1.0	-45.25	276.47	-3.06	-48.31
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CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738108	0	28	-1.0	-46.88	279.98	1.67	-45.21
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CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004738110	0	34	-1.0	-50.74	299.84	3.03	-47.71
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CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738112	0	30	-1.0	-48.96	271.40	1.73	-47.23
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CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=N1	REAL250004738114	0	31	-1.0	-60.19	298.32	1.28	-58.91
CC(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C(C)(C)C	REAL250004738115	0	33	-1.0	-48.23	283.30	2.10	-46.13
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738116	0	28	-1.0	-52.90	263.28	0.40	-52.50
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CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738118	0	30	-1.0	-49.68	277.00	1.93	-47.75
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)N=NN1C	REAL250004738119	0	27	-1.0	-55.58	270.39	-1.03	-56.61
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738120	0	33	-1.0	-49.17	293.56	2.32	-46.85
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CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)N=CO1	REAL250004738122	0	27	-1.0	-55.26	271.21	-1.71	-56.97
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CSCCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738124	0	31	-1.0	-47.99	304.56	2.66	-45.33
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CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004738126	0	34	-1.0	-50.99	293.31	2.86	-48.13
CC(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1=CC=CO1	REAL250004738127	0	28	-1.0	-52.35	277.66	2.07	-50.28
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004738128	0	28	-1.0	-50.42	282.28	2.99	-47.43
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CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738130	0	33	-1.0	-47.62	284.25	2.24	-45.38
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=CC=CS2)O1	REAL250004738131	0	31	-1.0	-53.81	299.62	2.84	-50.97
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738132	0	27	-1.0	-50.37	265.68	1.17	-49.20
CC(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CCCC1	REAL250004738133	0	34	-1.0	-50.29	298.52	3.04	-47.25
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C(F)=C1	REAL250004738134	0	28	-1.0	-57.42	280.42	3.02	-54.40
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004738135	0	28	-1.0	-52.17	269.68	1.84	-50.33
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738136	0	25	-1.0	-52.14	262.53	1.80	-50.34
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CC(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CC1	REAL250004738143	0	28	-1.0	-49.32	267.32	2.01	-47.31
CC(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1=CN(C)N=C1	REAL250004738144	0	31	-1.0	-54.21	298.58	1.19	-53.02
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CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738146	0	36	-1.0	-51.01	303.77	2.77	-48.24
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738147	0	27	-1.0	-56.55	266.35	1.04	-55.51
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250004738148	0	31	-1.0	-52.39	279.95	2.19	-50.20
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1(C)C	REAL250004738149	0	34	-1.0	-51.34	296.76	2.86	-48.48
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738150	0	28	-1.0	-46.64	272.36	-0.09	-46.73
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250004738153	0	28	-1.0	-51.41	262.08	1.70	-49.71
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CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004738160	0	31	-1.0	-52.70	291.23	2.61	-50.09
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738161	0	36	-1.0	-52.37	303.36	2.51	-49.86
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCCO1	REAL250004738166	0	29	-1.0	-52.96	271.53	0.03	-52.93
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)COC1	REAL250004738167	0	29	-1.0	-51.45	271.13	-0.21	-51.66
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738168	0	31	-1.0	-49.69	288.00	0.35	-49.34
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738169	0	31	-1.0	-48.95	295.11	2.03	-46.92
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CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738171	0	31	-1.0	-52.81	289.01	3.68	-49.13
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CCNC(=O)C1	REAL250004738172	0	29	-1.0	-49.67	275.84	-1.57	-51.24
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CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738174	0	31	-1.0	-50.75	281.02	2.51	-48.24
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CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738176	0	33	-1.0	-49.41	287.42	2.42	-46.99
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CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250004738178	0	34	-1.0	-53.27	304.45	3.00	-50.27
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CS1)CC	REAL250004738179	0	31	-1.0	-50.71	286.60	2.67	-48.04
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004738180	0	27	-1.0	-51.00	270.89	1.13	-49.87
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004738181	0	34	-1.0	-49.64	301.09	3.15	-46.49
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004738182	0	32	-1.0	-52.17	292.14	3.12	-49.05
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004738183	0	31	-1.0	-52.45	281.81	2.40	-50.05
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CCSC1	REAL250004738184	0	26	-1.0	-45.42	259.67	1.48	-43.94
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738185	0	27	-1.0	-52.43	272.23	1.07	-51.36
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CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004738186	0	28	-1.0	-50.29	263.30	1.76	-48.53
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004738187	0	28	-1.0	-54.97	278.42	1.59	-53.38
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738188	0	30	-1.0	-46.83	288.63	1.18	-45.65
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738189	0	32	-1.0	-48.52	301.02	3.37	-45.15
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738190	0	23	-1.0	-50.19	252.49	0.78	-49.41
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)O1	REAL250004738191	0	32	-1.0	-53.96	295.12	2.06	-51.90
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCCC1	REAL250004738192	0	34	-1.0	-50.35	291.99	3.47	-46.88
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CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738194	0	30	-1.0	-56.63	284.30	1.74	-54.89
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CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)O1	REAL250004738198	0	28	-1.0	-52.00	279.51	1.81	-50.19
CCCC(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C(C)C	REAL250004738199	0	36	-1.0	-48.94	309.01	3.77	-45.17
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738200	0	32	-1.0	-54.50	299.07	3.59	-50.91
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738201	0	28	-1.0	-57.13	279.48	0.23	-56.90
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738202	0	36	-1.0	-49.06	314.35	3.96	-45.10
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CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738206	0	28	-1.0	-51.17	277.39	1.69	-49.48
COCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004738207	0	32	-1.0	-51.55	303.41	0.90	-50.65
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738208	0	28	-1.0	-47.05	276.89	3.01	-44.04
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738209	0	28	-1.0	-52.22	278.17	1.54	-50.68
CC1(OCC(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250004738210	0	32	-1.0	-52.79	294.02	2.02	-50.77
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CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738213	0	31	-1.0	-51.95	292.45	1.76	-50.19
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738214	0	28	-1.0	-50.56	263.95	1.87	-48.69
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CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=CC(=O)N1	REAL250004738222	0	28	-1.0	-56.52	280.62	-0.24	-56.76
CSC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738223	0	31	-1.0	-50.20	299.30	2.42	-47.78
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738224	0	29	-1.0	-48.95	287.11	2.72	-46.23
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004738225	0	29	-1.0	-54.29	277.91	1.08	-53.21
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)OC=N1	REAL250004738227	0	24	-1.0	-50.58	249.57	-2.52	-53.10
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CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738230	0	21	-1.0	-42.97	248.66	1.03	-41.94
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COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738232	0	29	-1.0	-45.71	286.89	-2.14	-47.85
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COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004738245	0	28	-1.0	-49.09	279.88	1.59	-47.50
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738246	0	29	-1.0	-51.28	287.44	2.89	-48.39
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCOC1	REAL250004738247	0	29	-1.0	-47.52	270.41	-0.35	-47.87
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COC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250004738250	0	29	-1.0	-50.61	272.76	-0.01	-50.62
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738251	0	25	-1.0	-46.81	255.51	-2.45	-49.26
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738252	0	24	-1.0	-45.49	256.56	0.44	-45.05
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=NN1C	REAL250004738253	0	31	-1.0	-60.72	299.69	1.14	-59.58
CN1CCOCC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738254	0	31	-1.0	-49.30	283.44	-2.45	-51.75
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCCOC1	REAL250004738255	0	32	-1.0	-53.33	285.07	0.55	-52.78
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738256	0	32	-1.0	-50.29	308.61	3.50	-46.79
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004738257	0	34	-1.0	-50.55	301.07	2.91	-47.64
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=N1	REAL250004738258	0	31	-1.0	-51.95	301.89	1.57	-50.38
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738259	0	31	-1.0	-50.09	291.54	0.48	-49.61
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CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738262	0	33	-1.0	-49.13	289.41	2.36	-46.77
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738263	0	34	-1.0	-50.40	314.13	1.42	-48.98
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738264	0	29	-1.0	-51.10	280.72	0.22	-50.88
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COC1(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250004738266	0	32	-1.0	-52.62	290.05	0.80	-51.82
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738267	0	32	-1.0	-52.56	283.21	1.53	-51.03
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738268	0	26	-1.0	-50.02	265.61	1.94	-48.08
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CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004738270	0	28	-1.0	-49.15	267.83	1.89	-47.26
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CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738272	0	30	-1.0	-48.66	273.29	1.91	-46.75
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCCCC1	REAL250004738273	0	34	-1.0	-51.27	292.37	2.75	-48.52
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CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=N1	REAL250004738275	0	31	-1.0	-52.50	299.03	1.31	-51.19
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CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004738277	0	29	-1.0	-49.60	284.19	-0.37	-49.97
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=CO1	REAL250004738278	0	25	-1.0	-53.45	259.11	0.98	-52.47
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CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738280	0	34	-1.0	-50.91	295.71	2.94	-47.97
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CO1	REAL250004738281	0	29	-1.0	-47.13	271.75	-0.04	-47.17
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738282	0	27	-1.0	-46.96	259.31	1.27	-45.69
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738283	0	28	-1.0	-48.36	275.21	1.26	-47.10
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COC(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C(C)C	REAL250004738287	0	31	-1.0	-51.50	282.95	1.69	-49.81
CN1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1=O	REAL250004738288	0	29	-1.0	-57.57	278.85	-0.19	-57.76
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738289	0	34	-1.0	-51.73	296.01	2.75	-48.98
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CNC(=O)C1	REAL250004738290	0	29	-1.0	-52.18	276.78	-2.03	-54.21
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CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=CO1	REAL250004738293	0	27	-1.0	-54.24	275.19	-1.81	-56.05
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CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738295	0	29	-1.0	-57.48	282.91	1.33	-56.15
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738296	0	34	-1.0	-49.80	300.54	3.11	-46.69
CC(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1=CC=CC=C1	REAL250004738297	0	31	-1.0	-50.97	293.78	3.37	-47.60
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CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738304	0	36	-1.0	-51.68	308.92	2.80	-48.88
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CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738306	0	33	-1.0	-49.59	298.50	2.71	-46.88
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CC(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CCOC1	REAL250004738768	0	32	-1.0	-50.23	290.11	0.52	-49.71
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004738769	0	29	-1.0	-50.99	269.84	2.39	-48.60
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004738770	0	27	-1.0	-57.25	271.80	1.03	-56.22
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738771	0	32	-1.0	-54.82	287.29	1.31	-53.51
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=NN1C	REAL250004738772	0	28	-1.0	-60.93	277.65	0.39	-60.54
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C2	REAL250004738773	0	33	-1.0	-49.99	305.97	3.54	-46.45
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CCCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738775	0	34	-1.0	-50.10	315.35	1.47	-48.63
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CS3)C[C@@H]12	REAL250004738776	0	30	-1.0	-56.37	289.21	0.83	-55.54
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CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)CCCO1	REAL250004738778	0	32	-1.0	-50.46	284.07	1.62	-48.84
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CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004738781	0	31	-1.0	-51.44	299.04	0.95	-50.49
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738782	0	36	-1.0	-50.48	312.14	3.16	-47.32
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004738783	0	35	-1.0	-52.23	315.25	3.69	-48.54
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CCCC12CCC2	REAL250004738784	0	35	-1.0	-53.08	304.54	3.37	-49.71
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C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CS3)C[C@@H]12	REAL250004738787	0	29	-1.0	-53.26	276.77	2.49	-50.77
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1CCC(=O)O1	REAL250004738788	0	25	-1.0	-55.56	255.17	1.14	-54.42
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O=C([N-]S(=O)(=O)C1=CC=CS1)C(F)C1CCOC1	REAL250004738790	0	29	-1.0	-47.53	275.21	-0.03	-47.56
O=C([N-]S(=O)(=O)C1=CC=CS1)C12CC(C1)OC2	REAL250004738791	0	27	-1.0	-48.99	261.08	-0.33	-49.32
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004738792	0	27	-1.0	-53.56	275.11	-1.45	-55.01
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)[C@H]1C	REAL250004738793	0	28	-1.0	-49.93	260.07	1.79	-48.14
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738794	0	28	-1.0	-49.29	280.83	2.20	-47.09
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738795	0	29	-1.0	-52.07	269.07	-0.18	-52.25
O=C([N-]S(=O)(=O)C1=CC=CS1)C1=CC=C2CCC2=C1	REAL250004738796	0	29	-1.0	-55.99	282.14	3.64	-52.35
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1C[C@@H]1C(F)F	REAL250004738797	0	25	-1.0	-48.87	254.36	1.64	-47.23
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC(=O)C1	REAL250004738798	0	25	-1.0	-42.63	265.68	0.40	-42.23
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738799	0	31	-1.0	-50.37	292.85	1.94	-48.43
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738800	0	30	-1.0	-51.10	283.33	1.61	-49.49
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CC(C2CCC2)C1	REAL250004738801	0	35	-1.0	-51.92	311.85	3.82	-48.10
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=CCCC1	REAL250004738802	0	32	-1.0	-51.49	287.06	2.71	-48.78
O=C([N-]S(=O)(=O)C1=CC=CS1)C1(C2CCC2)CC1	REAL250004738803	0	32	-1.0	-53.17	289.22	3.18	-49.99
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738804	0	30	-1.0	-48.84	282.34	1.96	-46.88
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738805	0	24	-1.0	-53.99	251.81	1.73	-52.26
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738806	0	32	-1.0	-46.45	293.89	-1.18	-47.63
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004738807	0	34	0.0	-57.26	302.16	2.32	-54.94
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738808	0	30	-1.0	-49.75	280.48	1.72	-48.03
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C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738810	0	24	-1.0	-53.36	257.19	0.75	-52.61
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738811	0	24	-1.0	-52.39	250.22	1.82	-50.57
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@H]1CC(=O)N1	REAL250004738812	0	23	-1.0	-48.24	241.29	-3.77	-52.01
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O=C([N-]S(=O)(=O)C1=CC=CS1)C1C2C3CC1CC32	REAL250004738814	0	30	-1.0	-52.70	274.41	2.81	-49.89
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004738815	0	29	-1.0	-51.16	278.83	2.58	-48.58
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=CN1C	REAL250004738816	0	29	-1.0	-60.51	282.82	2.25	-58.26
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)O1	REAL250004738817	0	24	-1.0	-50.81	253.59	-2.39	-53.20
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=C1	REAL250004738818	0	32	-1.0	-52.71	296.31	1.36	-51.35
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004738819	0	32	-1.0	-49.75	286.77	1.86	-47.89
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=C1	REAL250004738820	0	37	-1.0	-47.89	314.48	2.44	-45.45
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738821	0	40	-1.0	-48.08	340.75	3.40	-44.68
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=C1	REAL250004738822	0	32	-1.0	-52.72	296.62	1.36	-51.36
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1	REAL250004738823	0	35	-1.0	-49.68	302.99	2.36	-47.32
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=C1	REAL250004738824	0	38	-1.0	-49.74	319.32	2.95	-46.79
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=C1	REAL250004738825	0	40	-1.0	-46.87	329.45	2.96	-43.91
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738826	0	35	-1.0	-50.55	310.83	1.42	-49.13
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C=C1	REAL250004738827	0	35	-1.0	-50.59	305.75	2.38	-48.21
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C=C1	REAL250004738828	0	40	-1.0	-48.26	336.82	3.14	-45.12
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1	REAL250004738829	0	35	-1.0	-50.30	308.14	2.53	-47.77
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)CC)C=C1	REAL250004738830	0	40	-1.0	-48.32	331.06	3.60	-44.72
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CSC)C=C1	REAL250004738831	0	32	-1.0	-49.06	299.32	1.50	-47.56
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC)C=C1	REAL250004738832	0	37	-1.0	-48.89	314.93	2.37	-46.52
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1	REAL250004738833	0	37	-1.0	-49.17	316.67	2.27	-46.90
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1	REAL250004738834	0	34	-1.0	-48.35	296.80	1.74	-46.61
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738835	0	37	-1.0	-48.17	319.25	2.62	-45.55
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738836	0	34	-1.0	-48.07	297.75	1.84	-46.23
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1	REAL250004738837	0	35	-1.0	-48.69	307.19	2.61	-46.08
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=C1	REAL250004738838	0	35	-1.0	-50.86	309.20	1.15	-49.71
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=C1	REAL250004738839	0	35	-1.0	-50.86	309.20	1.15	-49.71
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC)C=C1	REAL250004738840	0	40	-1.0	-50.05	330.91	2.76	-47.29
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738841	0	38	-1.0	-51.35	326.65	3.19	-48.16
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=C1	REAL250004738842	0	31	-1.0	-53.88	291.14	-2.11	-55.99
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738843	0	36	-1.0	-50.83	323.73	1.99	-48.84
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738844	0	35	-1.0	-47.78	310.56	2.40	-45.38
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=C1	REAL250004738845	0	38	-1.0	-48.16	329.35	3.40	-44.76
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C=C1	REAL250004738846	0	40	-1.0	-48.41	330.82	2.93	-45.48
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738847	0	40	-1.0	-48.97	336.42	3.13	-45.84
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1	REAL250004738848	0	36	-1.0	-49.08	311.79	2.85	-46.23
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=C1	REAL250004738849	0	38	-1.0	-49.04	324.14	3.14	-45.90
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738850	0	35	-1.0	-50.45	310.93	2.44	-48.01
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC)CC2)C=C1	REAL250004738851	0	38	-1.0	-51.46	329.20	3.04	-48.42
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=C1	REAL250004738852	0	34	-1.0	-50.71	304.01	0.94	-49.77
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=C1	REAL250004738853	0	38	-1.0	-48.65	326.74	3.20	-45.45
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=C1	REAL250004738854	0	38	-1.0	-50.72	321.61	2.88	-47.84
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738855	0	38	-1.0	-48.11	332.06	3.18	-44.93
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1	REAL250004738856	0	36	-1.0	-52.28	314.30	2.96	-49.32
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1	REAL250004738857	0	36	-1.0	-52.07	315.42	3.07	-49.00
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738858	0	35	-1.0	-51.55	306.68	2.44	-49.11
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=C1	REAL250004738859	0	38	-1.0	-49.57	322.72	2.96	-46.61
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1	REAL250004738860	0	35	-1.0	-50.33	306.47	2.53	-47.80
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=C1	REAL250004738861	0	38	-1.0	-49.87	323.37	3.07	-46.80
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=C1	REAL250004738862	0	38	-1.0	-49.89	323.36	3.07	-46.82
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=C1	REAL250004738863	0	36	-1.0	-46.00	313.42	0.20	-45.80
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738864	0	36	-1.0	-49.62	325.03	3.14	-46.48
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=C1	REAL250004738865	0	38	-1.0	-48.51	327.19	3.12	-45.39
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)CC)C=C1	REAL250004738866	0	40	-1.0	-47.96	332.71	3.11	-44.85
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004738867	0	35	-1.0	-50.36	308.15	2.53	-47.83
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004738868	0	35	-1.0	-50.30	308.14	2.53	-47.77
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC)C=C1	REAL250004738869	0	31	-1.0	-47.79	276.25	1.07	-46.72
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738870	0	38	-1.0	-49.82	326.29	3.29	-46.53
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC)C=C1	REAL250004738871	0	38	-1.0	-50.38	329.54	3.29	-47.09
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)CC)C=C1	REAL250004738872	0	38	-1.0	-50.15	327.42	3.15	-47.00
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738873	0	38	-1.0	-48.89	325.44	2.67	-46.22
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2CC)C=C1	REAL250004738874	0	38	-1.0	-50.38	329.55	3.29	-47.09
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=C1	REAL250004738875	0	35	-1.0	-51.72	318.62	2.35	-49.37
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=C1	REAL250004738876	0	38	-1.0	-48.82	328.56	3.29	-45.53
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1	REAL250004738877	0	36	-1.0	-50.84	319.21	3.33	-47.51
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1	REAL250004738878	0	32	-1.0	-48.12	293.42	1.90	-46.22
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(OC)CC2)C=C1	REAL250004738879	0	36	-1.0	-49.75	318.94	0.77	-48.98
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738880	0	38	-1.0	-50.24	332.43	3.22	-47.02
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=C1	REAL250004738881	0	34	-1.0	-43.67	302.59	1.85	-41.82
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C=CCOC)C=C1	REAL250004738882	0	36	-1.0	-51.30	323.19	0.72	-50.58
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=C1	REAL250004738883	0	36	-1.0	-51.47	321.18	2.20	-49.27
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=C1	REAL250004738884	0	33	-1.0	-44.54	307.77	2.28	-42.26
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=C1	REAL250004738885	0	33	-1.0	-57.13	303.78	2.15	-54.98
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738886	0	38	-1.0	-47.87	331.91	3.05	-44.82
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)C=C1	REAL250004738887	0	36	-1.0	-52.11	321.15	3.39	-48.72
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC)C=C1	REAL250004738888	0	34	-1.0	-47.15	304.22	1.88	-45.27
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=C1	REAL250004738889	0	32	-1.0	-53.80	292.98	1.91	-51.89
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1	REAL250004738890	0	36	-1.0	-50.70	321.81	3.26	-47.44
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004738891	0	35	-1.0	-50.36	308.15	2.53	-47.83
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)C=C1	REAL250004738892	0	35	-1.0	-50.87	309.20	1.15	-49.72
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=C1	REAL250004738893	0	38	-1.0	-49.61	318.99	3.20	-46.41
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738894	0	34	-1.0	-52.51	316.61	1.95	-50.56
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)C=C1	REAL250004738895	0	34	-1.0	-51.63	309.64	3.02	-48.61
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=C1	REAL250004738896	0	33	-1.0	-47.62	300.70	-2.57	-50.19
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCOCC1	REAL250004738897	0	32	-1.0	-45.26	284.55	1.05	-44.21
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738898	0	37	-1.0	-45.02	311.15	4.18	-40.84
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC2CCC1C2	REAL250004738899	0	35	-1.0	-47.50	293.63	3.68	-43.82
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CC=C(F)C=C1	REAL250004738900	0	28	-1.0	-43.26	275.34	3.38	-39.88
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CC=CN=C1	REAL250004738901	0	27	-1.0	-46.17	263.91	1.54	-44.63
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738902	0	28	-1.0	-44.35	281.54	3.01	-41.34
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CC=CO1	REAL250004738903	0	25	-1.0	-48.70	251.36	1.20	-47.50
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)SC=C1	REAL250004738904	0	28	-1.0	-47.14	277.02	2.92	-44.22
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)S1	REAL250004738905	0	28	-1.0	-48.10	281.93	3.03	-45.07
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738906	0	29	-1.0	-48.21	283.89	2.60	-45.61
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CC=CC=C1F	REAL250004738907	0	28	-1.0	-53.08	273.49	3.39	-49.69
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CC=CC=C1	REAL250004738908	0	28	-1.0	-49.15	268.94	3.31	-45.84
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738909	0	30	-1.0	-43.78	269.52	2.29	-41.49
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCCCC1	REAL250004738910	0	34	-1.0	-45.61	293.47	3.46	-42.15
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738911	0	33	-1.0	-44.10	295.79	3.24	-40.86
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CSC=C1	REAL250004738912	0	25	-1.0	-48.10	260.10	2.16	-45.94
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=CO1	REAL250004738913	0	28	-1.0	-47.90	269.68	2.01	-45.89
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738914	0	32	-1.0	-46.11	286.67	3.45	-42.66
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=COC=C1	REAL250004738915	0	25	-1.0	-48.90	251.68	1.20	-47.70
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCC1	REAL250004738916	0	28	-1.0	-45.67	258.04	2.20	-43.47
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCCC1	REAL250004738917	0	31	-1.0	-45.38	275.08	2.80	-42.58
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738918	0	31	-1.0	-48.01	284.96	3.98	-44.03
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738919	0	37	-1.0	-44.25	317.91	4.32	-39.93
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CC=CC(F)=C1	REAL250004738920	0	28	-1.0	-46.92	275.35	3.38	-43.54
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CC=CS1	REAL250004738921	0	25	-1.0	-47.33	260.13	2.24	-45.09
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738922	0	33	-1.0	-42.65	284.49	2.80	-39.85
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=NN1C	REAL250004738923	0	31	-1.0	-48.37	288.88	1.47	-46.90
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=N1	REAL250004738924	0	30	-1.0	-52.64	286.38	2.02	-50.62
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=C1	REAL250004738925	0	31	-1.0	-49.69	290.34	3.98	-45.71
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738926	0	28	-1.0	-46.67	265.88	1.26	-45.41
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738927	0	28	-1.0	-46.50	260.80	2.22	-44.28
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738928	0	33	-1.0	-44.26	291.86	2.98	-41.28
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=N1	REAL250004738929	0	28	-1.0	-47.79	273.34	0.98	-46.81
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC=CCC1	REAL250004738930	0	32	-1.0	-44.99	285.32	3.35	-41.64
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=C(C)O1	REAL250004738931	0	31	-1.0	-48.10	291.58	2.83	-45.27
N#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738932	0	26	-1.0	-47.26	275.18	1.98	-45.28
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738933	0	29	-1.0	-49.30	273.02	3.15	-46.15
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738934	0	29	-1.0	-40.77	280.80	-1.99	-42.76
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738935	0	28	-1.0	-46.45	272.91	1.93	-44.52
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738936	0	31	-1.0	-42.24	297.50	3.04	-39.20
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)O1	REAL250004738937	0	31	-1.0	-49.09	294.78	2.81	-46.28
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=C1	REAL250004738938	0	31	-1.0	-42.91	293.45	0.92	-41.99
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1COCCO1	REAL250004738939	0	30	-1.0	-45.84	276.43	0.30	-45.54
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738940	0	30	-1.0	-42.60	285.41	2.60	-40.00
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738941	0	31	-1.0	-45.73	286.47	0.75	-44.98
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738942	0	31	-1.0	-47.27	286.10	1.95	-45.32
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738943	0	34	-1.0	-45.77	308.33	1.72	-44.05
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738944	0	34	-1.0	-42.67	307.10	1.70	-40.97
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738945	0	29	-1.0	-53.67	274.28	1.77	-51.90
O=C(COCC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738946	0	32	-1.0	-47.15	297.55	2.84	-44.31
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=C1	REAL250004738947	0	31	-1.0	-49.07	290.34	3.99	-45.08
O=C(CC1CCCC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738948	0	34	-1.0	-44.99	294.50	3.55	-41.44
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738949	0	28	-1.0	-43.93	281.30	2.84	-41.09
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738950	0	28	-1.0	-46.38	263.19	2.37	-44.01
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738951	0	33	-1.0	-44.17	286.11	3.45	-40.72
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738952	0	36	-1.0	-43.95	317.29	4.02	-39.93
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738953	0	31	-1.0	-51.42	292.09	-0.76	-52.18
O=C(CC1CCCO1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738954	0	32	-1.0	-50.07	287.40	1.99	-48.08
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738955	0	32	-1.0	-44.18	297.39	1.60	-42.58
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738956	0	29	-1.0	-40.53	275.34	1.97	-38.56
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738957	0	31	-1.0	-43.13	290.23	-0.57	-43.70
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)O1	REAL250004738958	0	28	-1.0	-49.27	273.30	2.03	-47.24
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738959	0	29	-1.0	-45.23	288.64	2.80	-42.43
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)OC=C1	REAL250004738960	0	28	-1.0	-49.12	269.25	1.89	-47.23
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)N1C	REAL250004738961	0	32	-1.0	-49.71	292.32	3.63	-46.08
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738962	0	31	-1.0	-44.41	293.46	2.82	-41.59
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738963	0	30	-1.0	-43.76	290.04	2.05	-41.71
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738964	0	31	-1.0	-44.17	293.71	1.88	-42.29
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738965	0	31	-1.0	-52.86	288.89	0.98	-51.88
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738966	0	31	-1.0	-45.67	294.10	2.87	-42.80
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738967	0	25	-1.0	-45.22	254.36	1.35	-43.87
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738968	0	30	-1.0	-44.71	269.97	2.22	-42.49
CSCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738969	0	28	-1.0	-42.08	276.03	2.15	-39.93
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738970	0	30	-1.0	-45.04	271.73	2.11	-42.93
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738971	0	30	-1.0	-44.16	274.30	2.46	-41.70
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738972	0	28	-1.0	-44.78	262.26	2.46	-42.32
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738973	0	31	-1.0	-45.15	297.33	3.04	-42.11
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004738974	0	32	-1.0	-46.37	288.23	3.66	-42.71
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738975	0	32	-1.0	-47.92	286.76	3.53	-44.39
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738976	0	28	-1.0	-47.06	264.24	1.01	-46.05
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=C1	REAL250004738977	0	31	-1.0	-44.33	289.82	2.03	-42.30
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738978	0	34	-1.0	-46.42	307.43	2.78	-43.64
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738979	0	34	-1.0	-45.81	303.97	3.77	-42.04
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738980	0	27	-1.0	-59.32	272.83	-2.04	-61.36
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738981	0	28	-1.0	-47.06	264.24	1.01	-46.05
CC(CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004738982	0	34	-1.0	-43.93	299.19	3.74	-40.19
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738983	0	31	-1.0	-46.96	286.15	2.00	-44.96
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738984	0	32	-1.0	-46.30	300.19	2.63	-43.67
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CNC(=O)C1	REAL250004738985	0	29	-1.0	-42.39	271.84	-1.50	-43.89
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738986	0	31	-1.0	-46.57	287.37	2.06	-44.51
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738987	0	34	-1.0	-43.72	307.97	1.53	-42.19
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738988	0	31	-1.0	-45.81	285.58	1.83	-43.98
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738989	0	28	-1.0	-43.62	267.87	1.46	-42.16
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=N1	REAL250004738990	0	31	-1.0	-47.74	294.13	1.69	-46.05
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738991	0	33	-1.0	-45.85	285.96	2.60	-43.25
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCCCCC1	REAL250004738992	0	37	-1.0	-45.26	304.22	3.94	-41.32
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738993	0	31	-1.0	-46.07	284.11	1.54	-44.53
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738994	0	36	-1.0	-43.85	309.25	3.71	-40.14
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCCOC1	REAL250004738995	0	32	-1.0	-43.37	284.50	1.06	-42.31
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CSC=N1	REAL250004738996	0	24	-1.0	-50.96	254.65	0.11	-50.85
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004738997	0	31	-1.0	-47.37	281.70	3.03	-44.34
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)N=CO1	REAL250004738998	0	27	-1.0	-49.92	265.76	-1.43	-51.35
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCCC1	REAL250004738999	0	34	-1.0	-46.58	293.68	3.31	-43.27
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=COC=N1	REAL250004739000	0	24	-1.0	-49.63	246.19	-2.28	-51.91
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739001	0	35	-1.0	-45.43	307.20	4.12	-41.31
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739002	0	31	-1.0	-42.55	284.68	0.68	-41.87
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739003	0	29	-1.0	-46.74	278.78	1.84	-44.90
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739004	0	31	-1.0	-48.75	291.48	1.59	-47.16
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=N1	REAL250004739005	0	31	-1.0	-47.86	294.86	1.86	-46.00
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739006	0	34	-1.0	-46.47	308.87	2.84	-43.63
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739007	0	31	-1.0	-42.47	294.44	2.71	-39.76
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739008	0	28	-1.0	-43.79	265.61	2.24	-41.55
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004739009	0	37	-1.0	-45.82	314.32	4.07	-41.75
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739010	0	31	-1.0	-44.19	284.41	3.25	-40.94
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739011	0	33	-1.0	-44.23	285.87	2.77	-41.46
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C(C)(C)C	REAL250004739012	0	36	-1.0	-43.39	297.77	3.14	-40.25
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739013	0	31	-1.0	-48.14	277.75	1.44	-46.70
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC2CCC1O2	REAL250004739014	0	33	-1.0	-49.81	289.39	1.37	-48.44
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739015	0	33	-1.0	-44.97	291.47	2.97	-42.00
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)N=NN1C	REAL250004739016	0	30	-1.0	-50.85	284.86	0.02	-50.83
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739017	0	36	-1.0	-44.48	308.03	3.37	-41.11
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC=CC1	REAL250004739018	0	29	-1.0	-45.11	266.84	2.69	-42.42
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)N=CO1	REAL250004739019	0	30	-1.0	-50.19	285.66	-0.68	-50.87
O=C(CC1CCOC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739020	0	32	-1.0	-44.52	286.26	1.03	-43.49
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004739021	0	37	-1.0	-46.04	307.78	3.91	-42.13
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CC=CO1	REAL250004739022	0	31	-1.0	-47.67	292.15	3.09	-44.58
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739023	0	31	-1.0	-44.92	279.21	2.98	-41.94
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739024	0	36	-1.0	-42.90	298.72	3.29	-39.61
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739025	0	28	-1.0	-46.37	265.98	2.29	-44.08
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739026	0	30	-1.0	-45.54	280.14	2.21	-43.33
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCCC1	REAL250004739027	0	37	-1.0	-45.85	313.19	4.09	-41.76
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004739028	0	31	-1.0	-47.17	284.26	2.89	-44.28
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739029	0	28	-1.0	-47.30	276.99	2.85	-44.45
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)O1	REAL250004739030	0	31	-1.0	-49.85	291.16	2.71	-47.14
O=C(CCC1CCC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739031	0	34	-1.0	-44.41	301.03	3.76	-40.65
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=COCC1	REAL250004739032	0	27	-1.0	-46.73	259.06	0.78	-45.95
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739033	0	27	-1.0	-39.40	270.93	2.08	-37.32
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004739034	0	31	-1.0	-44.47	281.80	3.04	-41.43
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739035	0	31	-1.0	-45.34	293.45	2.66	-42.68
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739036	0	30	-1.0	-51.43	280.82	2.09	-49.34
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC1	REAL250004739037	0	34	-1.0	-47.47	296.93	3.34	-44.13
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1(C)C	REAL250004739038	0	37	-1.0	-45.81	313.52	4.49	-41.32
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739039	0	31	-1.0	-42.40	286.83	0.95	-41.45
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC1	REAL250004739040	0	31	-1.0	-46.47	276.68	2.72	-43.75
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739041	0	31	-1.0	-44.09	287.11	3.02	-41.07
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC12CCCC2	REAL250004739042	0	35	-1.0	-46.94	304.32	4.22	-42.72
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC(F)(F)C1	REAL250004739043	0	28	-1.0	-40.39	271.28	2.37	-38.02
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004739044	0	34	-1.0	-47.65	305.70	3.65	-44.00
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CCCC1	REAL250004739045	0	29	-1.0	-48.19	269.35	2.80	-45.39
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=C1	REAL250004739046	0	29	-1.0	-53.65	278.11	2.82	-50.83
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739047	0	29	-1.0	-48.03	270.48	2.92	-45.11
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCCO1	REAL250004739048	0	32	-1.0	-48.02	286.02	1.07	-46.95
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)COC1	REAL250004739049	0	32	-1.0	-46.66	286.52	0.83	-45.83
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739050	0	34	-1.0	-45.06	302.46	1.40	-43.66
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739051	0	30	-1.0	-45.48	286.15	2.11	-43.37
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739052	0	30	-1.0	-45.44	280.19	2.17	-43.27
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739053	0	34	-1.0	-45.84	295.50	3.56	-42.28
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739054	0	28	-1.0	-47.62	261.73	2.29	-45.33
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC12CCC2	REAL250004739055	0	32	-1.0	-46.82	289.14	3.65	-43.17
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739056	0	36	-1.0	-44.50	305.79	3.55	-40.95
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CN=CC(F)=C1	REAL250004739057	0	27	-1.0	-41.64	270.33	1.58	-40.06
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC1	REAL250004739058	0	37	-1.0	-47.78	315.99	4.02	-43.76
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)CC	REAL250004739059	0	34	-1.0	-45.67	301.07	3.71	-41.96
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=C1	REAL250004739060	0	30	-1.0	-46.41	285.36	2.17	-44.24
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004739061	0	37	-1.0	-44.99	315.57	4.15	-40.84
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004739062	0	35	-1.0	-47.21	306.62	4.16	-43.05
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004739063	0	34	-1.0	-47.40	296.46	3.44	-43.96
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCSC1	REAL250004739064	0	29	-1.0	-41.00	275.21	2.49	-38.51
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739065	0	30	-1.0	-48.26	286.70	2.11	-46.15
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739065	1	30	-1.0	-49.89	287.32	1.72	-48.17
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004739066	0	31	-1.0	-46.36	278.45	2.83	-43.53
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004739067	0	28	-1.0	-46.31	261.53	2.37	-43.94
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=C1	REAL250004739068	0	31	-1.0	-50.17	292.88	2.63	-47.54
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739069	0	35	-1.0	-43.95	312.33	4.55	-39.40
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739070	0	26	-1.0	-45.39	266.96	1.83	-43.56
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCCC1	REAL250004739071	0	37	-1.0	-45.59	308.07	4.58	-41.01
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C(C1CC1)C1CC1	REAL250004739072	0	35	-1.0	-45.40	313.13	4.52	-40.88
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739073	0	31	-1.0	-45.57	278.43	2.91	-42.66
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)N=C1	REAL250004739074	0	30	-1.0	-51.81	286.22	2.05	-49.76
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)O1	REAL250004739075	0	31	-1.0	-47.56	293.98	2.86	-44.70
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739076	0	34	-1.0	-43.08	303.33	1.31	-41.77
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739077	0	28	-1.0	-46.53	272.06	2.03	-44.50
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739078	0	31	-1.0	-46.41	291.86	2.73	-43.68
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739079	0	31	-1.0	-43.20	294.54	2.68	-40.52
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCCCO1	REAL250004739080	0	32	-1.0	-48.30	285.56	2.30	-46.00
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC1	REAL250004739081	0	32	-1.0	-47.60	285.60	3.47	-44.13
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739082	0	34	-1.0	-47.31	306.92	2.81	-44.50
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739083	0	31	-1.0	-45.58	278.42	2.91	-42.67
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C12CCC(CC1)C2	REAL250004739084	0	35	-1.0	-47.87	299.91	3.73	-44.14
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)COC1	REAL250004739085	0	29	-1.0	-42.13	268.48	0.03	-42.10
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739086	0	34	-1.0	-45.92	290.38	3.30	-42.62
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739087	0	34	-1.0	-47.48	300.18	2.39	-45.09
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739088	0	32	-1.0	-44.17	301.58	3.76	-40.41
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004739089	0	32	-1.0	-49.28	292.38	2.13	-47.15
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)OC=N1	REAL250004739090	0	27	-1.0	-46.03	264.03	-1.48	-47.51
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)O1	REAL250004739091	0	30	-1.0	-46.72	286.03	-0.74	-47.46
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)=C1CCCC1	REAL250004739092	0	35	-1.0	-48.79	303.80	4.26	-44.53
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739093	0	30	-1.0	-43.29	292.61	1.50	-41.79
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004739094	0	34	-1.0	-45.88	294.98	3.42	-42.46
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CC=[N+]([O-])C=C1	REAL250004739095	0	28	-1.0	-44.37	276.35	1.92	-42.45
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CN=CN=C1	REAL250004739096	0	26	-1.0	-41.18	258.84	1.32	-39.86
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739097	0	36	-1.0	-46.61	301.89	3.08	-43.53
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC12CCOC2	REAL250004739098	0	33	-1.0	-46.94	297.80	1.52	-45.42
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CCOCC1	REAL250004739099	0	30	-1.0	-46.89	276.01	1.11	-45.78
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739100	0	32	-1.0	-46.62	301.91	3.94	-42.68
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCOC1	REAL250004739101	0	32	-1.0	-42.83	284.84	0.70	-42.13
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1C=CCCC1	REAL250004739102	0	32	-1.0	-45.68	284.95	3.35	-42.33
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC1	REAL250004739103	0	32	-1.0	-45.43	285.91	1.15	-44.28
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739104	0	28	-1.0	-42.57	269.67	-1.39	-43.96
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739105	0	35	-1.0	-45.71	323.08	4.54	-41.17
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004739106	0	37	-1.0	-45.93	314.90	3.94	-41.99
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739107	0	34	-1.0	-45.41	306.01	1.53	-43.88
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739108	0	36	-1.0	-44.41	303.88	3.40	-41.01
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC1	REAL250004739109	0	35	-1.0	-45.67	306.81	4.45	-41.22
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739110	0	29	-1.0	-45.48	280.08	2.98	-42.50
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004739111	0	31	-1.0	-44.27	282.23	2.96	-41.31
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739112	0	33	-1.0	-43.98	287.75	2.95	-41.03
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCCCC1	REAL250004739113	0	37	-1.0	-46.37	306.85	3.79	-42.58
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739114	0	28	-1.0	-46.38	263.20	2.37	-44.01
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739115	0	30	-1.0	-48.90	286.36	2.31	-46.59
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=CO1	REAL250004739116	0	28	-1.0	-48.87	273.58	2.03	-46.84
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739117	0	28	-1.0	-52.04	270.40	0.35	-51.69
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739118	0	37	-1.0	-46.03	314.49	4.09	-41.94
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CO1	REAL250004739119	0	32	-1.0	-42.67	286.22	1.01	-41.66
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739120	0	30	-1.0	-44.53	278.56	2.22	-42.31
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739121	0	31	-1.0	-43.71	289.68	2.31	-41.40
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CCCCCC1	REAL250004739122	0	35	-1.0	-48.39	299.93	4.11	-44.28
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739123	0	28	-1.0	-46.04	272.06	1.86	-44.18
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739124	0	30	-1.0	-43.93	287.51	0.65	-43.28
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C(C)C	REAL250004739125	0	34	-1.0	-46.86	297.72	2.74	-44.12
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739126	0	37	-1.0	-46.67	310.02	3.80	-42.87
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1(F)CCCC1	REAL250004739127	0	31	-1.0	-44.79	280.51	2.81	-41.98
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=CO1	REAL250004739128	0	30	-1.0	-49.55	289.66	-0.78	-50.33
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739129	0	28	-1.0	-46.34	263.20	2.37	-43.97
O=C(CC1C=CCCC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739130	0	35	-1.0	-46.45	303.46	4.08	-42.37
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739131	0	32	-1.0	-53.22	297.50	2.38	-50.84
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739132	0	37	-1.0	-45.21	308.89	3.96	-41.25
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CC=NC=N1	REAL250004739133	0	26	-1.0	-46.18	259.78	1.22	-44.96
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCC(F)C1	REAL250004739134	0	31	-1.0	-45.21	280.84	2.87	-42.34
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1(F)CCC1	REAL250004739135	0	28	-1.0	-44.33	264.45	2.23	-42.10
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1C[C@@H]1C(F)F	REAL250004739136	0	28	-1.0	-47.66	276.31	2.64	-45.02
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739137	0	36	-1.0	-44.88	312.97	3.75	-41.13
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739138	0	27	-1.0	-39.90	262.89	0.05	-39.85
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739139	0	34	-1.0	-47.16	293.85	2.19	-44.97
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=NC=CS1	REAL250004739140	0	24	-1.0	-47.30	255.39	0.24	-47.06
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739141	0	31	-1.0	-36.82	283.78	2.42	-34.40
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739142	0	34	-1.0	-48.71	296.18	2.04	-46.67
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=CO1	REAL250004739143	0	31	-1.0	-48.24	291.14	2.78	-45.46
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=CN1C	REAL250004739144	0	32	-1.0	-54.09	294.16	3.31	-50.78
O=C(CCC(F)F)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739145	0	27	-1.0	-43.40	265.46	1.95	-41.45
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739146	0	31	-1.0	-45.51	281.34	3.13	-42.38
O=C(CC1OCCO1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739147	0	30	-1.0	-47.08	278.43	0.42	-46.66
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004739148	0	32	-1.0	-46.33	294.10	2.72	-43.61
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=CC=N1	REAL250004739149	0	30	-1.0	-45.17	285.71	2.14	-43.03
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C(F)F	REAL250004739150	0	30	-1.0	-41.43	281.35	2.31	-39.12
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739151	0	32	-1.0	-44.42	285.67	0.96	-43.46
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004739152	0	29	-1.0	-45.64	286.34	2.77	-42.87
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739153	0	36	-1.0	-44.28	310.09	3.63	-40.65
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004739154	0	34	-1.0	-45.83	298.32	3.31	-42.52
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=CS1	REAL250004739155	0	28	-1.0	-48.62	281.96	2.97	-45.65
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=C1C	REAL250004739156	0	31	-1.0	-49.28	290.62	2.56	-46.72
O=C(COC(F)F)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739157	0	25	-1.0	-44.85	255.62	0.66	-44.19
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=N1	REAL250004739158	0	27	-1.0	-47.18	267.68	-0.67	-47.85
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739159	0	31	-1.0	-50.01	295.53	2.63	-47.38
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC=CCC1	REAL250004739160	0	35	-1.0	-45.30	301.69	3.71	-41.59
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=CS1	REAL250004739161	0	28	-1.0	-47.09	277.07	2.94	-44.15
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739162	0	35	-1.0	-44.70	302.91	4.23	-40.47
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739163	0	31	-1.0	-46.32	284.60	3.14	-43.18
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1(F)F	REAL250004739164	0	25	-1.0	-43.95	254.82	1.85	-42.10
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCC1	REAL250004739165	0	37	-1.0	-46.76	310.36	3.81	-42.95
O=C(CSC(F)F)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739166	0	25	-1.0	-43.33	267.51	1.75	-41.58
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739167	0	37	-1.0	-46.36	325.35	4.46	-41.90
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739168	0	33	-1.0	-42.88	300.30	1.56	-41.32
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739169	0	36	-1.0	-44.27	313.36	3.75	-40.52
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=NSC=C1	REAL250004739170	0	24	-1.0	-49.31	253.95	0.65	-48.66
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739171	0	37	-1.0	-46.91	310.59	3.97	-42.94
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739172	0	30	-1.0	-49.19	291.88	2.50	-46.69
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739173	0	31	-1.0	-45.93	282.47	2.99	-42.94
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739174	0	33	-1.0	-47.27	300.99	1.60	-45.67
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739175	0	37	-1.0	-46.65	308.14	4.15	-42.50
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739176	0	31	-1.0	-44.81	280.49	2.51	-42.30
O=C(CSC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739177	0	29	-1.0	-45.32	286.41	3.05	-42.27
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1C[C@@H]1C1CC1	REAL250004739178	0	32	-1.0	-46.52	295.51	3.94	-42.58
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=N1	REAL250004739179	0	30	-1.0	-47.36	289.51	0.17	-47.19
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739180	0	34	-1.0	-45.46	300.89	3.20	-42.26
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739181	0	31	-1.0	-46.34	284.60	3.14	-43.20
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C(C)(F)F	REAL250004739182	0	30	-1.0	-49.78	279.40	2.36	-47.42
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739183	0	30	-1.0	-40.03	284.73	0.91	-39.12
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739184	0	28	-1.0	-47.71	273.65	2.20	-45.51
N#CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004739185	0	29	-1.0	-52.53	279.29	2.54	-49.99
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=C1	REAL250004739186	0	28	-1.0	-47.47	281.75	2.90	-44.57
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739187	0	34	-1.0	-45.84	307.07	2.61	-43.23
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=N1	REAL250004739188	0	28	-1.0	-55.32	272.82	0.96	-54.36
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739189	0	34	-1.0	-46.24	306.11	3.92	-42.32
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CN=CS1	REAL250004739190	0	24	-1.0	-45.54	255.08	0.37	-45.17
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=C(C)O1	REAL250004739191	0	30	-1.0	-50.19	287.75	-0.69	-50.88
O=C(CCCC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739192	0	34	-1.0	-44.30	305.91	4.03	-40.27
CC(C)(CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004739193	0	37	-1.0	-42.66	308.20	4.06	-38.60
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739194	0	31	-1.0	-44.83	283.61	3.13	-41.70
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)N=N1	REAL250004739195	0	27	-1.0	-50.03	268.30	-0.52	-50.55
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739196	0	28	-1.0	-47.48	268.07	2.82	-44.66
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739197	0	32	-1.0	-44.12	295.19	3.20	-40.92
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1(F)CCOC1	REAL250004739198	0	29	-1.0	-43.09	271.50	0.23	-42.86
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1(CCF)CC1	REAL250004739199	0	31	-1.0	-44.42	290.79	3.02	-41.40
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004739200	0	34	-1.0	-46.23	295.27	3.37	-42.86
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCCC1	REAL250004739201	0	37	-1.0	-43.98	309.00	4.01	-39.97
N#CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739202	0	34	-1.0	-49.37	316.65	3.76	-45.61
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004739203	0	35	-1.0	-47.68	305.52	4.14	-43.54
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)N=N1	REAL250004739204	0	29	-1.0	-50.45	281.46	0.92	-49.53
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004739205	0	33	-1.0	-49.72	289.24	1.37	-48.35
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCC1	REAL250004739206	0	34	-1.0	-45.66	298.49	3.52	-42.14
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739207	0	31	-1.0	-55.63	291.25	1.64	-53.99
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)N(C)N=C1	REAL250004739208	0	31	-1.0	-43.79	286.25	2.14	-41.65
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004739209	0	27	-1.0	-40.61	270.78	2.06	-38.55
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC2C=CC1C2	REAL250004739210	0	33	-1.0	-46.41	288.05	3.69	-42.72
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCC2CC2C1	REAL250004739211	0	35	-1.0	-45.33	300.60	4.10	-41.23
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC12CC2	REAL250004739212	0	29	-1.0	-46.91	274.27	3.17	-43.74
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1(F)F	REAL250004739213	0	28	-1.0	-45.08	272.42	2.56	-42.52
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C(F)=C1CCC1	REAL250004739214	0	29	-1.0	-46.16	276.78	2.99	-43.17
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739215	0	37	-1.0	-44.65	303.13	3.87	-40.78
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1F	REAL250004739216	0	28	-1.0	-50.31	266.22	2.47	-47.84
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739217	0	34	-1.0	-44.46	296.92	3.06	-41.40
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC2(CCC2)C1	REAL250004739218	0	35	-1.0	-45.81	306.89	4.05	-41.76
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=N1	REAL250004739219	0	31	-1.0	-55.70	294.10	1.82	-53.88
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1(F)CC1	REAL250004739220	0	25	-1.0	-44.12	248.48	1.75	-42.37
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739221	0	35	-1.0	-46.41	310.64	4.19	-42.22
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004739222	0	29	-1.0	-45.76	274.00	0.61	-45.15
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCC(=O)C1	REAL250004739223	0	30	-1.0	-42.69	278.32	1.90	-40.79
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=N1	REAL250004739224	0	31	-1.0	-54.00	293.34	1.68	-52.32
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1(CF)CCC1	REAL250004739225	0	31	-1.0	-48.81	281.89	3.11	-45.70
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)O1	REAL250004739226	0	29	-1.0	-46.04	284.34	1.67	-44.37
N#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739227	0	31	-1.0	-45.08	295.15	2.98	-42.10
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1(CF)CC1	REAL250004739228	0	28	-1.0	-49.18	265.70	2.77	-46.41
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004739229	0	37	-1.0	-45.46	314.31	4.07	-41.39
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1C[C@H]1C1CCC1	REAL250004739230	0	35	-1.0	-46.94	311.50	4.44	-42.50
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@]12C[C@H]1COC2	REAL250004739231	0	30	-1.0	-47.39	278.08	0.90	-46.49
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739232	0	36	-1.0	-46.09	307.45	3.36	-42.73
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C(C)(C)C	REAL250004739233	0	37	-1.0	-46.49	315.31	3.87	-42.62
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC2CC2C1	REAL250004739234	0	32	-1.0	-45.59	285.54	3.53	-42.06
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCCC2CC21	REAL250004739235	0	35	-1.0	-45.82	300.57	4.02	-41.80
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)OC=C1	REAL250004739236	0	31	-1.0	-47.19	292.61	2.67	-44.52
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739237	0	34	-1.0	-46.74	294.74	3.16	-43.58
O=C(COCC(F)F)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739238	0	28	-1.0	-52.04	278.89	1.57	-50.47
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739239	0	31	-1.0	-46.23	287.47	3.07	-43.16
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=NC=CC=C1F	REAL250004739240	0	27	-1.0	-55.69	269.33	1.49	-54.20
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739241	0	28	-1.0	-48.84	270.53	1.89	-46.95
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739242	0	32	-1.0	-45.19	294.75	0.46	-44.73
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004739243	0	32	-1.0	-45.07	291.41	1.18	-43.89
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739244	0	27	-1.0	-39.93	257.64	1.69	-38.24
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1COC(=O)N1	REAL250004739245	0	27	-1.0	-43.91	263.74	-2.50	-46.41
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739246	0	31	-1.0	-45.01	293.22	3.47	-41.54
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739246	1	32	0.0	-41.93	296.65	3.98	-37.95
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004739247	0	30	-1.0	-45.54	277.48	1.07	-44.47
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004739248	0	32	-1.0	-45.56	285.73	3.54	-42.02
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC2(CC2)C1	REAL250004739249	0	32	-1.0	-45.39	290.39	3.59	-41.80
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739250	0	31	-1.0	-48.28	293.29	1.81	-46.47
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739251	0	27	-1.0	-42.69	265.43	1.26	-41.43
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739252	0	30	-1.0	-42.82	286.93	2.00	-40.82
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1CCC(=O)O1	REAL250004739253	0	28	-1.0	-49.27	269.80	2.28	-46.99
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C12CC1CCCC2	REAL250004739254	0	35	-1.0	-48.17	300.88	4.03	-44.14
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739255	0	34	-1.0	-48.53	299.60	2.37	-46.16
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC(C2CC2)C1	REAL250004739256	0	35	-1.0	-45.93	311.22	4.40	-41.53
CC1C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1C1CC1	REAL250004739257	0	35	-1.0	-45.90	309.03	4.49	-41.41
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCCC12CC2	REAL250004739258	0	35	-1.0	-47.37	305.04	3.97	-43.40
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739259	0	34	-1.0	-42.62	303.02	2.66	-39.96
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CC=CN=N1	REAL250004739260	0	26	-1.0	-50.25	259.81	0.31	-49.94
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739261	0	29	-1.0	-47.16	278.24	0.57	-46.59
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=CO1	REAL250004739262	0	26	-1.0	-41.36	272.48	1.72	-39.64
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739263	0	27	-1.0	-50.97	264.68	1.11	-49.86
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739264	0	35	-1.0	-47.04	310.92	4.40	-42.64
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=N1	REAL250004739265	0	26	-1.0	-48.64	262.61	-1.11	-49.75
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)O1	REAL250004739266	0	30	-1.0	-47.49	288.72	-0.50	-47.99
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=C1	REAL250004739267	0	28	-1.0	-48.73	273.28	1.90	-46.83
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)NC=N1	REAL250004739268	0	28	-1.0	-46.38	268.06	1.26	-45.12
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739269	0	36	-1.0	-44.31	307.61	4.22	-40.09
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1C2(CC2)C12CC2	REAL250004739270	0	33	-1.0	-48.29	306.77	4.66	-43.63
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCC=CCC1	REAL250004739271	0	35	-1.0	-44.92	299.60	3.95	-40.97
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739272	0	35	-1.0	-44.96	315.81	4.72	-40.24
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739273	0	34	-1.0	-42.28	293.15	3.20	-39.08
O=C(COC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739274	0	29	-1.0	-47.51	276.24	2.05	-45.46
CC1COC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004739275	0	32	-1.0	-48.54	287.86	2.09	-46.45
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004739276	0	35	-1.0	-44.87	305.84	3.91	-40.96
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1(C2CC2)CCC1	REAL250004739277	0	35	-1.0	-46.60	301.51	4.15	-42.45
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1(C2CC2)CC1	REAL250004739278	0	32	-1.0	-46.20	286.00	3.90	-42.30
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739279	0	35	-1.0	-46.11	303.69	3.85	-42.26
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739280	0	27	-1.0	-46.43	281.61	2.76	-43.67
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=NC=CC=N1	REAL250004739281	0	26	-1.0	-55.19	260.41	0.60	-54.59
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1C2CCC(=O)C21	REAL250004739282	0	31	-1.0	-44.72	280.06	2.47	-42.25
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739283	0	27	-1.0	-43.98	266.30	1.30	-42.68
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739284	0	29	-1.0	-42.49	282.24	1.07	-41.42
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@]12C[C@H]1CCC2	REAL250004739285	0	32	-1.0	-48.18	287.26	3.49	-44.69
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739286	0	35	-1.0	-45.09	303.30	4.09	-41.00
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=CCC1	REAL250004739287	0	32	-1.0	-46.25	286.70	3.22	-43.03
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004739288	0	37	-1.0	-48.01	327.20	4.43	-43.58
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=NO1	REAL250004739289	0	30	-1.0	-52.12	287.47	2.09	-50.03
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=C1	REAL250004739290	0	30	-1.0	-45.83	288.24	2.09	-43.74
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739291	0	34	-1.0	-43.41	303.48	3.52	-39.89
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CC=C(F)O1	REAL250004739292	0	25	-1.0	-42.90	257.79	1.32	-41.58
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC=CC1	REAL250004739293	0	32	-1.0	-45.40	286.48	3.21	-42.19
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)N=N1	REAL250004739294	0	30	-1.0	-57.12	287.35	0.45	-56.67
C[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)N1C=NN=N1	REAL250004739295	0	29	-1.0	-36.91	277.59	0.56	-36.35
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739296	0	31	-1.0	-45.66	290.91	-0.77	-46.43
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004739297	0	33	-1.0	-46.08	293.27	1.76	-44.32
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739298	0	37	-1.0	-44.48	324.43	4.39	-40.09
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC2CCCC21	REAL250004739299	0	35	-1.0	-47.05	297.42	3.85	-43.20
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CCCOCC1	REAL250004739300	0	33	-1.0	-46.80	291.86	1.84	-44.96
CC1(CCC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004739301	0	34	-1.0	-44.34	300.76	3.61	-40.73
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCC1F	REAL250004739302	0	28	-1.0	-49.65	262.06	2.30	-47.35
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739303	0	30	-1.0	-44.72	288.13	1.89	-42.83
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004739304	0	32	-1.0	-48.41	291.95	2.56	-45.85
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1C[C@H]1CF	REAL250004739305	0	28	-1.0	-48.46	269.85	2.51	-45.95
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739306	0	30	-1.0	-40.16	276.73	2.20	-37.96
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC=CCO1	REAL250004739307	0	30	-1.0	-47.80	277.38	2.18	-45.62
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739308	0	31	-1.0	-43.24	285.76	3.07	-40.17
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739309	0	34	-1.0	-44.22	308.75	3.70	-40.52
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739310	0	26	-1.0	-40.85	262.82	2.12	-38.73
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739311	0	29	-1.0	-46.10	281.90	2.09	-44.01
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739312	0	26	-1.0	-53.01	258.80	2.00	-51.01
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739313	0	31	-1.0	-43.84	287.22	2.91	-40.93
CCC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C(C)C	REAL250004739314	0	36	-1.0	-44.59	301.54	3.82	-40.77
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C(C)C	REAL250004739315	0	34	-1.0	-46.07	299.29	3.48	-42.59
O=C(CCC1=CON=C1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739316	0	30	-1.0	-43.38	287.69	2.10	-41.28
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1C2CCOCC21	REAL250004739317	0	33	-1.0	-49.31	285.88	3.02	-46.29
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)=C1CC1	REAL250004739318	0	29	-1.0	-48.09	276.20	3.24	-44.85
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)OC=N1	REAL250004739319	0	30	-1.0	-46.22	285.51	-0.75	-46.97
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004739320	0	37	-1.0	-47.34	312.20	3.68	-43.66
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC(F)C1	REAL250004739321	0	28	-1.0	-42.03	264.24	2.29	-39.74
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739322	0	27	-1.0	-43.30	259.27	1.72	-41.58
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004739323	0	34	-1.0	-46.91	292.04	3.18	-43.73
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739324	0	32	-1.0	-53.86	296.05	2.54	-51.32
C#CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCCC1	REAL250004739325	0	33	-1.0	-47.25	299.51	3.72	-43.53
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC(C#N)C1	REAL250004739326	0	32	-1.0	-57.91	293.16	2.90	-55.01
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739327	0	31	-1.0	-45.80	291.58	1.41	-44.39
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCO1	REAL250004739328	0	30	-1.0	-46.10	275.97	1.59	-44.51
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739329	0	32	-1.0	-49.39	293.97	4.12	-45.27
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739330	0	28	-1.0	-45.24	268.98	-2.25	-47.49
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1F	REAL250004739331	0	25	-1.0	-49.71	248.03	1.76	-47.95
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739332	0	26	-1.0	-45.76	261.63	0.08	-45.68
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739333	0	34	-1.0	-44.32	304.33	3.66	-40.66
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC(=O)C1	REAL250004739334	0	33	-1.0	-50.22	296.88	2.40	-47.82
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739335	0	29	-1.0	-46.55	276.87	3.11	-43.44
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C(F)CC1CC1	REAL250004739336	0	31	-1.0	-43.39	291.18	3.28	-40.11
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1COC(=O)N1	REAL250004739337	0	27	-1.0	-43.82	263.71	-2.48	-46.30
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1COC(=O)N1	REAL250004739338	0	27	-1.0	-43.83	263.73	-2.50	-46.33
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004739339	0	37	-1.0	-43.93	316.78	4.34	-39.59
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739340	0	32	-1.0	-47.70	292.65	3.82	-43.88
O=C(CCOC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739341	0	32	-1.0	-42.51	297.20	1.73	-40.78
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004739342	0	30	-1.0	-43.09	289.38	-0.91	-44.00
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC(F)C1	REAL250004739343	0	31	-1.0	-43.00	281.13	2.77	-40.23
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004739344	0	37	-1.0	-47.01	313.96	3.93	-43.08
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739345	0	31	-1.0	-46.62	294.38	2.80	-43.82
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004739346	0	37	-1.0	-46.12	315.58	3.94	-42.18
CC(CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C(F)F	REAL250004739347	0	30	-1.0	-43.13	280.93	2.51	-40.62
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739348	0	28	-1.0	-46.38	263.20	2.37	-44.01
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=N1	REAL250004739349	0	30	-1.0	-58.28	289.10	2.43	-55.85
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739350	0	33	-1.0	-43.39	297.97	3.00	-40.39
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739351	0	28	-1.0	-42.42	282.63	2.77	-39.65
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739352	0	37	-1.0	-45.31	317.93	4.27	-41.04
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739353	0	37	-1.0	-44.35	322.54	4.54	-39.81
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739354	0	37	-1.0	-42.62	313.65	3.90	-38.72
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)OC	REAL250004739355	0	34	-1.0	-45.48	299.89	2.19	-43.29
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739356	0	33	-1.0	-39.66	296.87	2.39	-37.27
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739357	0	34	-1.0	-46.53	303.68	3.69	-42.84
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=C(F)C=C3)(C1)CO2	REAL250004739358	0	33	-1.0	-44.26	297.53	1.32	-42.94
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C12CC(C1)CO2	REAL250004739359	0	30	-1.0	-48.63	275.47	0.85	-47.78
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1CC=CCC1	REAL250004739360	0	32	-1.0	-44.99	285.32	3.34	-41.65
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739361	0	30	-1.0	-45.00	281.95	2.06	-42.94
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004739362	0	37	-1.0	-45.95	319.80	4.16	-41.79
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739363	0	29	-1.0	-43.75	280.94	1.91	-41.84
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739364	0	31	-1.0	-38.37	288.76	2.31	-36.06
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=C(F)C=C3)(C1)OC2	REAL250004739365	0	33	-1.0	-48.44	297.47	1.34	-47.10
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004739366	0	31	-1.0	-42.59	285.47	2.89	-39.70
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739367	0	28	-1.0	-45.37	275.83	2.24	-43.13
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)O1	REAL250004739368	0	32	-1.0	-48.91	288.69	2.30	-46.61
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C12CCC(CO1)C2	REAL250004739369	0	33	-1.0	-49.17	291.67	1.43	-47.74
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739370	0	32	-1.0	-42.52	297.18	3.12	-39.40
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739371	0	35	-1.0	-45.12	303.23	4.09	-41.03
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004739372	0	35	-1.0	-45.18	306.16	3.98	-41.20
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739373	0	32	-1.0	-45.74	285.09	3.62	-42.12
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739374	0	33	-1.0	-48.19	301.47	1.77	-46.42
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739375	0	32	-1.0	-46.72	301.15	3.73	-42.99
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739376	0	32	-1.0	-45.01	287.34	3.44	-41.57
O=C(CCCCCF)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739377	0	33	-1.0	-45.22	302.38	3.38	-41.84
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC(=O)CO1	REAL250004739378	0	28	-1.0	-45.80	270.20	0.56	-45.24
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739379	0	29	-1.0	-46.63	282.17	0.32	-46.31
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739380	0	30	-1.0	-45.92	285.70	0.22	-45.70
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@]12C[C@H]1[C@H](F)C2	REAL250004739381	0	29	-1.0	-49.15	276.88	2.99	-46.16
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=NC=C(F)C=N1	REAL250004739382	0	26	-1.0	-47.96	266.86	0.67	-47.29
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)N=N1	REAL250004739383	0	29	-1.0	-46.79	283.61	-0.06	-46.85
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739384	0	35	-1.0	-45.02	304.84	4.30	-40.72
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CCCOC1	REAL250004739385	0	30	-1.0	-46.35	276.00	1.12	-45.23
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC1	REAL250004739386	0	32	-1.0	-47.16	286.36	3.50	-43.66
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C12CCC(C1)OC2	REAL250004739387	0	33	-1.0	-44.57	291.34	1.32	-43.25
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=C(F)C=C3)C[C@H]12	REAL250004739388	0	32	-1.0	-47.66	289.93	3.50	-44.16
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1COC(=O)O1	REAL250004739389	0	26	-1.0	-45.23	259.92	1.35	-43.88
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739390	0	28	-1.0	-47.08	264.25	1.00	-46.08
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004739391	0	32	-1.0	-46.11	284.32	3.44	-42.67
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=C1	REAL250004739392	0	30	-1.0	-52.26	286.27	2.08	-50.18
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=NN1C	REAL250004739393	0	31	-1.0	-56.04	292.12	1.44	-54.60
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=C(F)C=C3)C[C@@H]12	REAL250004739394	0	33	-1.0	-51.38	303.67	1.87	-49.51
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739395	0	35	-1.0	-45.09	311.57	4.37	-40.72
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1CC1(F)F	REAL250004739396	0	25	-1.0	-44.54	253.32	1.90	-42.64
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1CC1(F)F	REAL250004739397	0	25	-1.0	-44.55	253.31	1.90	-42.65
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=C(F)C=C3)C[C@@H]12	REAL250004739398	0	32	-1.0	-48.21	291.23	3.54	-44.67
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1CCC(=O)O1	REAL250004739399	0	28	-1.0	-51.12	269.64	2.18	-48.94
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C(F)C1CCC1	REAL250004739400	0	31	-1.0	-43.94	284.32	2.98	-40.96
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C12CC(C1)OC2	REAL250004739401	0	30	-1.0	-44.17	275.68	0.70	-43.47
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)[C@H]1C	REAL250004739402	0	31	-1.0	-45.16	274.54	3.02	-42.14
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739403	0	32	-1.0	-45.05	281.88	0.90	-44.15
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1C[C@@H]1C(F)F	REAL250004739404	0	28	-1.0	-51.13	264.96	2.63	-48.50
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC(=O)C1	REAL250004739405	0	28	-1.0	-43.18	280.05	1.46	-41.72
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739406	0	34	-1.0	-45.88	307.32	2.98	-42.90
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739407	0	33	-1.0	-47.83	297.88	2.65	-45.18
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=CCCC1	REAL250004739408	0	35	-1.0	-46.59	301.54	3.76	-42.83
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1(C2CCC2)CC1	REAL250004739409	0	35	-1.0	-48.00	303.95	4.18	-43.82
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739410	0	33	-1.0	-44.07	296.83	3.00	-41.07
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739411	0	27	-1.0	-49.63	266.28	2.78	-46.85
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739412	0	27	-1.0	-48.53	271.66	1.80	-46.73
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004739413	0	27	-1.0	-47.56	264.70	2.86	-44.70
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1CC(=O)N1	REAL250004739414	0	26	-1.0	-44.12	255.76	-2.72	-46.84
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1C2C3CC1CC32	REAL250004739415	0	33	-1.0	-47.66	288.87	3.85	-43.81
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CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739430	0	33	-1.0	-49.35	291.24	3.32	-46.03
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739431	0	28	-1.0	-53.30	272.62	1.78	-51.52
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739432	0	28	-1.0	-53.33	267.53	2.74	-50.59
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739433	0	33	-1.0	-51.10	298.60	3.50	-47.60
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CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739440	0	29	-1.0	-60.48	281.02	2.30	-58.18
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739441	0	28	-1.0	-53.21	269.94	2.89	-50.32
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739442	0	33	-1.0	-50.45	292.56	4.01	-46.44
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CSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739445	0	25	-1.0	-51.89	261.10	1.86	-50.03
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739446	0	30	-1.0	-51.42	276.71	2.73	-48.69
CSCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739447	0	28	-1.0	-48.67	282.78	2.68	-45.99
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739448	0	30	-1.0	-51.74	278.47	2.64	-49.10
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739449	0	27	-1.0	-50.95	258.59	2.09	-48.86
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739450	0	30	-1.0	-50.97	281.04	2.99	-47.98
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739451	0	27	-1.0	-50.95	259.54	2.21	-48.74
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CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl)C1CC1	REAL250004739453	0	32	-1.0	-53.37	294.97	4.17	-49.20
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739454	0	32	-1.0	-54.98	293.47	4.04	-50.94
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739455	0	28	-1.0	-53.74	270.99	1.54	-52.20
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739456	0	28	-1.0	-53.74	270.99	1.54	-52.20
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739457	0	31	-1.0	-53.78	292.89	2.51	-51.27
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739458	0	31	-1.0	-53.33	294.12	2.58	-50.75
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739459	0	31	-1.0	-52.60	292.13	2.36	-50.24
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739460	0	28	-1.0	-49.97	274.61	1.98	-47.99
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739461	0	33	-1.0	-52.45	292.70	3.12	-49.33
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739462	0	31	-1.0	-52.76	290.85	2.06	-50.70
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739463	0	31	-1.0	-54.14	289.05	3.61	-50.53
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COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739465	0	31	-1.0	-49.19	291.42	1.19	-48.00
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C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739467	0	28	-1.0	-50.44	272.35	2.77	-47.67
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CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739469	0	33	-1.0	-50.85	292.62	3.30	-47.55
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739470	0	31	-1.0	-54.75	284.49	1.97	-52.78
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739471	0	33	-1.0	-51.78	298.21	3.49	-48.29
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)CCC1	REAL250004739479	0	31	-1.0	-53.21	283.39	3.25	-49.96
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)CC1	REAL250004739487	0	28	-1.0	-52.92	268.25	2.90	-50.02
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)COC1	REAL250004739493	0	29	-1.0	-48.55	275.27	0.56	-47.99
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CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739505	0	30	-1.0	-48.96	280.52	2.84	-46.12
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CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739513	0	31	-1.0	-53.32	291.34	3.65	-49.67
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CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739515	0	31	-1.0	-53.01	289.05	3.51	-49.50
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CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739522	0	31	-1.0	-51.55	288.31	3.61	-47.94
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)CC1F	REAL250004739526	0	28	-1.0	-48.61	274.47	2.97	-45.64
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COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)CC1	REAL250004739528	0	29	-1.0	-51.00	278.16	1.38	-49.62
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O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)C1CC2CC2C1	REAL250004739530	0	32	-1.0	-52.87	291.32	4.03	-48.84
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739531	0	31	-1.0	-53.18	294.22	3.58	-49.60
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739532	0	28	-1.0	-55.52	277.27	2.41	-53.11
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739533	0	27	-1.0	-46.30	264.38	2.21	-44.09
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)[C@H]1C[C@H]2C[C@H]2C1	REAL250004739534	0	32	-1.0	-52.43	292.47	4.05	-48.38
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)C1CC2(CC2)C1	REAL250004739535	0	32	-1.0	-53.08	296.72	4.08	-49.00
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)C1=CC=CN=N1	REAL250004739536	0	26	-1.0	-57.15	266.54	0.83	-56.32
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739537	0	29	-1.0	-53.98	284.98	1.07	-52.91
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)=C1	REAL250004739538	0	28	-1.0	-55.69	279.99	2.42	-53.27
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)NC=N1	REAL250004739539	0	28	-1.0	-52.81	274.79	1.79	-51.02
O=C(COC1CC1)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739540	0	29	-1.0	-54.18	282.98	2.56	-51.62
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)C1(C2CC2)CC1	REAL250004739541	0	32	-1.0	-52.80	292.72	4.44	-48.36
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)C1=NC=CC=N1	REAL250004739542	0	26	-1.0	-62.24	267.14	1.12	-61.12
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)[C@]12C[C@H]1CCC2	REAL250004739543	0	32	-1.0	-55.06	294.01	4.01	-51.05
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)C=CCC1	REAL250004739544	0	32	-1.0	-52.07	293.48	3.74	-48.33
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)CC=CC1	REAL250004739545	0	32	-1.0	-52.03	293.20	3.74	-48.29
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)C1CCC1F	REAL250004739546	0	28	-1.0	-56.41	270.54	2.76	-53.65
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)[C@@H]1C[C@H]1CF	REAL250004739547	0	28	-1.0	-53.13	276.52	3.02	-50.11
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739548	0	30	-1.0	-46.50	283.47	2.72	-43.78
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739549	0	26	-1.0	-47.19	269.55	2.64	-44.55
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739550	0	26	-1.0	-59.40	265.52	2.52	-56.88
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739551	0	31	-1.0	-50.77	294.00	3.44	-47.33
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl)=C1CC1	REAL250004739552	0	29	-1.0	-54.93	282.93	3.76	-51.17
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)C1CC(F)C1	REAL250004739553	0	28	-1.0	-52.46	271.41	2.82	-49.64
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739554	0	27	-1.0	-50.11	266.01	2.24	-47.87
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739555	0	28	-1.0	-51.87	275.72	-1.73	-53.60
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)C1CC1F	REAL250004739556	0	25	-1.0	-47.99	255.36	2.31	-45.68
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739557	0	29	-1.0	-53.51	283.60	3.62	-49.89
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739558	0	32	-1.0	-54.59	299.40	4.33	-50.26
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739559	0	28	-1.0	-53.23	269.94	2.89	-50.34
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)[C@@H]1CC=CCC1	REAL250004739560	0	32	-1.0	-51.95	292.04	3.86	-48.09
CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739561	0	28	-1.0	-52.00	282.57	2.75	-49.25
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739562	0	32	-1.0	-52.62	291.81	4.13	-48.49
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739563	0	32	-1.0	-53.63	307.89	4.24	-49.39
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739564	0	32	-1.0	-51.88	294.09	3.95	-47.93
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)CCC1	REAL250004739565	0	32	-1.0	-53.48	291.05	3.96	-49.52
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3Cl)C[C@H]12	REAL250004739566	0	32	-1.0	-54.67	296.66	4.01	-50.66
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739567	0	28	-1.0	-53.69	270.98	1.52	-52.17
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004739568	0	32	-1.0	-52.91	291.03	3.96	-48.95
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)[C@@H]1CC1(F)F	REAL250004739569	0	25	-1.0	-51.03	260.05	2.41	-48.62
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)[C@H]1CC1(F)F	REAL250004739570	0	25	-1.0	-50.78	260.05	2.43	-48.35
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3Cl)C[C@@H]12	REAL250004739571	0	32	-1.0	-55.15	298.01	4.05	-51.10
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2Cl)[C@H]1C	REAL250004739572	0	31	-1.0	-53.99	289.42	3.53	-50.46
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739573	0	27	-1.0	-55.13	278.40	2.31	-52.82
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739574	0	27	-1.0	-54.20	271.42	3.38	-50.82
O=C([N-]S(=O)(=O)C1=CC=CC=C1Cl)[C@H]1CC(=O)N1	REAL250004739575	0	26	-1.0	-50.14	262.49	-2.21	-52.35
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1=CC=CC=C1Cl	REAL250004739576	0	32	-1.0	-53.65	300.04	4.15	-49.50
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)C=C1	REAL250004739577	0	36	-1.0	-49.72	307.64	0.28	-49.44
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C=C1	REAL250004739578	0	31	-1.0	-50.50	286.99	0.77	-49.73
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=C1	REAL250004739579	0	29	-1.0	-53.07	274.44	0.44	-52.63
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004739580	0	29	-1.0	-50.04	264.92	0.93	-49.11
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C=C1	REAL250004739581	0	32	-1.0	-53.66	292.03	2.54	-51.12
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=C1	REAL250004739582	0	34	-1.0	-48.21	292.61	1.52	-46.69
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)C=C1	REAL250004739583	0	38	-1.0	-50.09	316.56	2.69	-47.40
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739584	0	37	-1.0	-48.44	318.88	2.47	-45.97
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)C=C1	REAL250004739585	0	29	-1.0	-52.47	283.19	1.39	-51.08
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)C=C1	REAL250004739586	0	32	-1.0	-52.26	292.77	1.24	-51.02
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)C=C1	REAL250004739587	0	36	-1.0	-50.57	309.75	2.68	-47.89
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=C1	REAL250004739588	0	29	-1.0	-53.13	274.76	0.43	-52.70
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1	REAL250004739589	0	32	-1.0	-50.02	281.12	1.43	-48.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=C1	REAL250004739590	0	35	-1.0	-49.89	298.16	2.03	-47.86
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C=C1	REAL250004739591	0	29	-1.0	-51.63	283.21	1.47	-50.16
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=C1	REAL250004739592	0	37	-1.0	-47.19	307.58	2.03	-45.16
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739593	0	32	-1.0	-50.89	288.96	0.49	-50.40
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C=C1	REAL250004739594	0	32	-1.0	-50.81	283.87	1.46	-49.35
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C=C1	REAL250004739595	0	37	-1.0	-48.66	314.95	2.21	-46.45
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)C=C1	REAL250004739596	0	32	-1.0	-52.10	296.43	0.22	-51.88
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C=C1	REAL250004739597	0	36	-1.0	-49.51	308.40	2.58	-46.93
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)C=C1	REAL250004739598	0	33	-1.0	-53.54	296.11	2.38	-51.16
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)SC)C=C1	REAL250004739599	0	32	-1.0	-50.67	296.00	1.16	-49.51
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739600	0	35	-1.0	-50.06	309.56	-0.02	-50.08
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739601	0	35	-1.0	-51.59	309.18	1.19	-50.40
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)C=C1	REAL250004739602	0	33	-1.0	-58.09	297.36	1.00	-57.09
COC1=CC=C(S(=O)(=O)[N-]C(=O)COCC2CC2)C=C1	REAL250004739603	0	36	-1.0	-51.40	320.64	2.08	-49.32
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)C=C1	REAL250004739604	0	38	-1.0	-49.45	317.58	2.78	-46.67
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1	REAL250004739605	0	32	-1.0	-50.68	286.28	1.60	-49.08
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739606	0	37	-1.0	-48.58	309.19	2.68	-45.90
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739607	0	40	-1.0	-48.28	340.38	3.25	-45.03
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)C=C1	REAL250004739608	0	36	-1.0	-54.63	310.49	1.22	-53.41
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739609	0	36	-1.0	-48.59	320.47	0.83	-47.76
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)O2)C=C1	REAL250004739610	0	32	-1.0	-53.77	296.38	1.26	-52.51
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)C=C1	REAL250004739611	0	32	-1.0	-53.47	292.33	1.12	-52.35
COC1=CC=C(S(=O)(=O)[N-]C(=O)CSC)C=C1	REAL250004739612	0	29	-1.0	-49.37	277.45	0.58	-48.79
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739613	0	34	-1.0	-49.20	293.06	1.45	-47.75
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCSC)C=C1	REAL250004739614	0	32	-1.0	-46.39	299.12	1.38	-45.01
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1	REAL250004739615	0	34	-1.0	-49.54	294.82	1.34	-48.20
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1	REAL250004739616	0	31	-1.0	-48.63	274.93	0.81	-47.82
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739617	0	34	-1.0	-48.53	297.38	1.69	-46.84
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739618	0	31	-1.0	-48.38	275.88	0.91	-47.47
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1	REAL250004739619	0	32	-1.0	-48.98	285.35	1.69	-47.29
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C2CC2)C=C1	REAL250004739620	0	36	-1.0	-50.84	311.31	2.89	-47.95
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C=C1	REAL250004739621	0	36	-1.0	-52.44	309.84	2.75	-49.69
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=C1	REAL250004739622	0	32	-1.0	-51.20	287.33	0.24	-50.96
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739623	0	38	-1.0	-50.23	327.05	3.00	-47.23
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=C1	REAL250004739624	0	32	-1.0	-51.20	287.33	0.24	-50.96
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)C=C1	REAL250004739625	0	38	-1.0	-48.31	322.27	2.97	-45.34
COC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)C)C=C1	REAL250004739626	0	35	-1.0	-51.22	309.23	1.23	-49.99
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739627	0	36	-1.0	-50.52	323.27	1.86	-48.66
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C=C1	REAL250004739628	0	33	-1.0	-46.30	294.92	-2.27	-48.57
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739629	0	35	-1.0	-50.81	310.46	1.29	-49.52
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739630	0	35	-1.0	-50.10	308.66	1.06	-49.04
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)C=C1	REAL250004739631	0	32	-1.0	-47.57	290.95	0.69	-46.88
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739632	0	37	-1.0	-50.35	309.04	1.83	-48.52
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)OC)C=C1	REAL250004739633	0	35	-1.0	-50.48	307.20	0.77	-49.71
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739634	0	40	-1.0	-48.21	332.34	2.94	-45.27
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)C=C1	REAL250004739635	0	36	-1.0	-47.79	307.58	0.29	-47.50
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)C=C1	REAL250004739636	0	28	-1.0	-55.66	277.73	-0.66	-56.32
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739637	0	35	-1.0	-51.81	304.79	2.26	-49.55
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)C=C1	REAL250004739638	0	31	-1.0	-54.33	288.84	-2.20	-56.53
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)C=C1	REAL250004739639	0	38	-1.0	-51.16	316.79	2.54	-48.62
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=C1	REAL250004739640	0	28	-1.0	-54.19	269.27	-3.05	-57.24
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739641	0	35	-1.0	-46.72	307.77	-0.09	-46.81
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739642	0	33	-1.0	-51.14	301.86	1.07	-50.07
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739643	0	32	-1.0	-48.13	288.70	1.47	-46.66
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=C1	REAL250004739644	0	35	-1.0	-48.55	307.50	2.48	-46.07
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C=C1	REAL250004739645	0	37	-1.0	-48.70	308.96	2.00	-46.70
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)C=C1	REAL250004739646	0	40	-1.0	-47.95	320.86	2.37	-45.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)OC)C=C1	REAL250004739647	0	35	-1.0	-52.45	300.83	0.67	-51.78
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739648	0	37	-1.0	-49.35	314.56	2.20	-47.15
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)C=C1	REAL250004739649	0	40	-1.0	-48.89	331.12	2.60	-46.29
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1	REAL250004739650	0	33	-1.0	-49.38	289.92	1.92	-47.46
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)C=C1	REAL250004739651	0	36	-1.0	-48.74	309.34	0.26	-48.48
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=C1	REAL250004739652	0	35	-1.0	-49.34	302.30	2.21	-47.13
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739653	0	40	-1.0	-47.25	321.80	2.52	-44.73
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739654	0	32	-1.0	-50.81	289.06	1.52	-49.29
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)C=C2)CC1	REAL250004739655	0	35	-1.0	-51.85	307.35	2.12	-49.73
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)C=C1	REAL250004739656	0	38	-1.0	-48.78	324.11	2.99	-45.79
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=C1	REAL250004739657	0	31	-1.0	-51.07	282.14	0.02	-51.05
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=C1	REAL250004739658	0	35	-1.0	-48.95	304.88	2.27	-46.68
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)C=C2)CCC1	REAL250004739659	0	38	-1.0	-52.10	318.15	2.45	-49.65
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739660	0	35	-1.0	-46.60	309.91	0.18	-46.42
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=C1	REAL250004739661	0	35	-1.0	-51.08	299.77	1.95	-49.13
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739662	0	35	-1.0	-48.43	310.20	2.25	-46.18
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)C=C2)CC1	REAL250004739663	0	38	-1.0	-52.35	328.79	2.88	-49.47
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1	REAL250004739664	0	33	-1.0	-52.61	292.44	2.03	-50.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)C=C1	REAL250004739665	0	33	-1.0	-58.40	301.19	2.05	-56.35
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1	REAL250004739666	0	33	-1.0	-52.43	293.56	2.15	-50.28
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)C=C1	REAL250004739667	0	36	-1.0	-52.74	309.10	0.30	-52.44
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)C=C2)COC1	REAL250004739668	0	36	-1.0	-51.37	309.60	0.06	-51.31
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739669	0	38	-1.0	-50.33	318.58	2.79	-47.54
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739670	0	32	-1.0	-51.91	284.81	1.52	-50.39
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C=C1	REAL250004739671	0	36	-1.0	-51.39	312.22	2.88	-48.51
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739672	0	40	-1.0	-49.00	328.87	2.78	-46.22
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1)CC	REAL250004739673	0	38	-1.0	-50.33	324.16	2.94	-47.39
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)C=C1	REAL250004739674	0	38	-1.0	-52.39	320.25	2.50	-49.89
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=C1	REAL250004739675	0	35	-1.0	-50.84	301.54	2.06	-48.78
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1	REAL250004739676	0	32	-1.0	-50.74	284.62	1.60	-49.14
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=CSC)C=C1	REAL250004739677	0	30	-1.0	-49.86	290.04	1.06	-48.80
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=C1	REAL250004739678	0	35	-1.0	-50.10	301.52	2.14	-47.96
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C=C1	REAL250004739679	0	32	-1.0	-50.73	295.15	1.26	-49.47
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)C=C1	REAL250004739680	0	36	-1.0	-52.77	308.64	1.53	-51.24
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)C=C1	REAL250004739681	0	36	-1.0	-52.24	308.69	2.71	-49.53
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=C1	REAL250004739682	0	35	-1.0	-50.09	301.51	2.14	-47.95
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=C1	REAL250004739683	0	33	-1.0	-46.35	291.64	-0.72	-47.07
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)C=C1	REAL250004739684	0	38	-1.0	-50.60	313.46	2.53	-48.07
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739685	0	36	-1.0	-48.44	324.66	2.99	-45.45
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)C=C2)CC1	REAL250004739686	0	36	-1.0	-54.03	315.46	1.36	-52.67
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)C=C1	REAL250004739687	0	31	-1.0	-50.21	287.11	-2.25	-52.46
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739688	0	34	-1.0	-47.44	315.70	0.73	-46.71
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)C=C1	REAL250004739689	0	38	-1.0	-50.31	318.07	2.65	-47.66
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C=C1	REAL250004739690	0	30	-1.0	-45.23	281.93	0.56	-44.67
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739691	0	40	-1.0	-51.20	324.98	2.31	-48.89
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C=C1	REAL250004739692	0	34	-1.0	-51.40	299.09	0.34	-51.06
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739693	0	36	-1.0	-50.91	324.99	3.17	-47.74
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)C=C1	REAL250004739694	0	36	-1.0	-47.21	307.93	-0.07	-47.28
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C=C1	REAL250004739695	0	36	-1.0	-50.22	308.03	2.59	-47.63
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(OC)CCC2)C=C1	REAL250004739696	0	36	-1.0	-50.11	308.99	0.38	-49.73
COC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(C)=O)C=C1	REAL250004739697	0	32	-1.0	-46.65	292.76	-2.16	-48.81
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739698	0	40	-1.0	-48.81	326.97	2.63	-46.18
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739699	0	33	-1.0	-49.94	303.16	2.21	-47.73
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=C1	REAL250004739700	0	35	-1.0	-48.80	305.32	2.19	-46.61
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739701	0	37	-1.0	-48.34	310.84	2.18	-46.16
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004739702	0	32	-1.0	-50.68	286.28	1.60	-49.08
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C)=C2)C=C1	REAL250004739703	0	32	-1.0	-53.16	296.67	1.26	-51.90
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C=C1	REAL250004739704	0	32	-1.0	-56.31	293.48	-0.42	-56.73
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)C=C1	REAL250004739705	0	36	-1.0	-46.87	309.30	0.24	-46.63
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)C=C1	REAL250004739706	0	34	-1.0	-48.73	301.65	1.45	-47.28
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C=C1	REAL250004739707	0	32	-1.0	-50.14	295.13	1.09	-49.05
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004739708	0	32	-1.0	-50.64	286.28	1.60	-49.04
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(C)=O)C=C1	REAL250004739709	0	36	-1.0	-57.26	320.47	1.61	-55.65
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C=C1	REAL250004739710	0	30	-1.0	-50.52	282.86	0.45	-50.07
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C=C1	REAL250004739711	0	32	-1.0	-48.63	287.54	1.46	-47.17
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739712	0	40	-1.0	-49.28	336.06	2.98	-46.30
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)C=C1	REAL250004739713	0	31	-1.0	-43.55	285.97	-0.71	-44.26
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)C=C1	REAL250004739714	0	28	-1.0	-51.81	278.48	-0.53	-52.34
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C=C1	REAL250004739715	0	35	-1.0	-40.88	306.85	1.65	-39.23
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)F)C=C1	REAL250004739716	0	31	-1.0	-47.55	288.54	1.18	-46.37
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739717	0	35	-1.0	-50.23	304.43	2.36	-47.87
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(OC)C2CC2)C=C1	REAL250004739718	0	36	-1.0	-50.75	317.18	1.95	-48.80
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)C=C1	REAL250004739719	0	36	-1.0	-48.68	308.75	0.20	-48.48
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739720	0	40	-1.0	-48.65	333.18	2.86	-45.79
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)C=C1	REAL250004739721	0	38	-1.0	-50.37	321.41	2.54	-47.83
COC1=CC=C(S(=O)(=O)[N-]C(=O)COC(F)F)C=C1	REAL250004739722	0	29	-1.0	-48.92	278.71	-0.11	-49.03
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)C=C1	REAL250004739723	0	31	-1.0	-51.61	290.77	-1.44	-53.05
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739724	0	35	-1.0	-50.82	307.69	2.37	-48.45
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C=C1	REAL250004739725	0	29	-1.0	-48.19	277.90	1.08	-47.11
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(C)C)C=C1	REAL250004739726	0	40	-1.0	-48.63	336.45	2.98	-45.65
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)C=C1	REAL250004739727	0	28	-1.0	-53.93	277.03	-0.11	-54.04
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739728	0	34	-1.0	-53.39	314.97	1.73	-51.66
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739729	0	35	-1.0	-50.46	305.55	2.22	-48.24
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739730	0	35	-1.0	-49.21	303.58	1.74	-47.47
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C=C1	REAL250004739731	0	36	-1.0	-51.04	318.59	3.18	-47.86
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739732	0	38	-1.0	-49.88	323.98	2.44	-47.44
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739733	0	35	-1.0	-50.81	307.68	2.37	-48.44
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=C1	REAL250004739734	0	32	-1.0	-52.04	296.74	1.43	-50.61
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)C=C1	REAL250004739735	0	33	-1.0	-56.65	302.36	1.77	-54.88
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)C=C1	REAL250004739736	0	32	-1.0	-60.06	295.90	0.19	-59.87
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739737	0	38	-1.0	-50.64	329.18	3.15	-47.49
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)C=C1	REAL250004739738	0	28	-1.0	-49.81	278.17	-0.40	-50.21
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)C=C1	REAL250004739739	0	38	-1.0	-48.62	329.00	3.26	-45.36
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=C1	REAL250004739740	0	35	-1.0	-49.19	306.70	2.36	-46.83
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)C=C1	REAL250004739741	0	31	-1.0	-54.50	291.38	-1.29	-55.79
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)C=C1	REAL250004739742	0	32	-1.0	-51.51	291.16	2.05	-49.46
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739743	0	36	-1.0	-48.41	318.28	2.43	-45.98
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)C=C1	REAL250004739744	0	38	-1.0	-50.79	318.35	2.60	-48.19
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)C=C1	REAL250004739745	0	38	-1.0	-50.14	321.58	2.75	-47.39
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1	REAL250004739746	0	33	-1.0	-51.19	297.35	2.40	-48.79
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)C=C1	REAL250004739747	0	33	-1.0	-50.56	299.87	2.23	-48.33
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C=C1	REAL250004739748	0	32	-1.0	-54.79	289.30	1.70	-53.09
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739749	0	38	-1.0	-48.77	319.65	2.29	-46.48
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1	REAL250004739750	0	29	-1.0	-48.33	271.57	0.98	-47.35
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(OC)CC2)C=C1	REAL250004739751	0	33	-1.0	-50.20	297.09	-0.16	-50.36
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C=C1	REAL250004739752	0	34	-1.0	-46.89	301.41	1.13	-45.76
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC#N)C=C1	REAL250004739753	0	35	-1.0	-49.28	318.24	2.21	-47.07
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C=C1	REAL250004739754	0	32	-1.0	-53.71	288.78	2.00	-51.71
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C=C1	REAL250004739755	0	34	-1.0	-51.87	301.17	0.13	-51.74
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739756	0	40	-1.0	-50.48	330.54	2.60	-47.88
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)C=C1	REAL250004739757	0	36	-1.0	-50.05	308.63	2.76	-47.29
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)C=C1	REAL250004739758	0	38	-1.0	-49.96	316.89	2.52	-47.44
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739759	0	35	-1.0	-50.61	310.56	2.30	-48.31
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2C)C=C1	REAL250004739760	0	32	-1.0	-53.06	293.62	1.12	-51.94
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(OC)C2)C=C1	REAL250004739761	0	36	-1.0	-49.46	314.50	0.41	-49.05
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=C1	REAL250004739762	0	31	-1.0	-43.98	280.73	0.92	-43.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C=C1	REAL250004739763	0	34	-1.0	-49.26	300.90	0.27	-48.99
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C=C1	REAL250004739764	0	36	-1.0	-50.08	308.83	2.77	-47.31
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C=C1	REAL250004739765	0	36	-1.0	-49.85	313.48	2.82	-47.03
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C)C=C1	REAL250004739766	0	31	-1.0	-46.57	288.52	0.49	-46.08
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)C=C1	REAL250004739767	0	32	-1.0	-53.23	292.89	1.51	-51.72
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C=C1	REAL250004739768	0	30	-1.0	-54.70	282.90	-0.45	-55.15
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739769	0	33	-1.0	-51.64	301.33	-0.20	-51.84
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)C=C1	REAL250004739770	0	31	-1.0	-55.45	287.77	0.34	-55.11
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)C=C1	REAL250004739771	0	30	-1.0	-52.93	285.69	-1.88	-54.81
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CO2)C=C1	REAL250004739772	0	32	-1.0	-53.26	296.34	1.13	-52.13
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)C=C1	REAL250004739773	0	32	-1.0	-50.47	291.15	0.49	-49.98
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739774	0	40	-1.0	-48.73	330.69	3.45	-45.28
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739775	0	38	-1.0	-46.66	316.24	2.43	-44.23
COC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=C1	REAL250004739776	0	33	-1.0	-51.79	299.33	1.28	-50.51
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)C=C1	REAL250004739777	0	36	-1.0	-52.95	311.21	1.35	-51.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C=C1	REAL250004739778	0	36	-1.0	-50.97	309.09	3.14	-47.83
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739779	0	31	-1.0	-50.76	304.69	1.99	-48.77
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C=C1	REAL250004739780	0	30	-1.0	-59.66	283.49	-0.17	-59.83
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)C=C1	REAL250004739781	0	31	-1.0	-48.01	289.38	0.53	-47.48
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C=C1	REAL250004739782	0	36	-1.0	-52.87	310.34	2.72	-50.15
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)C=C1	REAL250004739783	0	36	-1.0	-50.80	309.78	2.45	-48.35
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739784	0	38	-1.0	-47.60	325.93	2.74	-44.86
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)C=C1	REAL250004739785	0	29	-1.0	-47.08	280.87	0.56	-46.52
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)C=C1	REAL250004739786	0	36	-1.0	-49.96	309.57	2.44	-47.52
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)C=C1	REAL250004739787	0	38	-1.0	-48.78	323.85	2.84	-45.94
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C=C1	REAL250004739788	0	32	-1.0	-54.09	285.15	1.53	-52.56
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(OC)CC2)C=C1	REAL250004739789	0	36	-1.0	-52.98	315.04	1.79	-51.19
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=C1	REAL250004739790	0	32	-1.0	-52.72	292.93	1.74	-50.98
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)C=C1	REAL250004739791	0	34	-1.0	-44.41	299.81	1.43	-42.98
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)C=C1	REAL250004739792	0	34	-1.0	-52.18	300.45	1.41	-50.77
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739793	0	38	-1.0	-48.57	331.84	2.93	-45.64
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=C1	REAL250004739794	0	30	-1.0	-44.92	285.91	1.35	-43.57
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=C1	REAL250004739795	0	30	-1.0	-57.39	281.93	1.22	-56.17
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739796	0	35	-1.0	-48.19	310.31	2.14	-46.05
CCC(C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1)C(C)C	REAL250004739797	0	40	-1.0	-49.05	324.62	3.05	-46.00
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C(C)C)C=C1	REAL250004739798	0	38	-1.0	-50.60	322.37	2.71	-47.89
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)C=C1	REAL250004739799	0	33	-1.0	-52.48	299.29	2.47	-50.01
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C=C1	REAL250004739800	0	32	-1.0	-46.09	287.33	1.52	-44.57
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739801	0	31	-1.0	-47.41	282.35	0.95	-46.46
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)C=C1	REAL250004739802	0	38	-1.0	-51.43	315.14	2.41	-49.02
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)C=C1	REAL250004739803	0	34	-1.0	-50.69	299.05	0.82	-49.87
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C=C1	REAL250004739804	0	32	-1.0	-49.55	292.07	-3.02	-52.57
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=C1	REAL250004739805	0	29	-1.0	-54.11	271.11	0.99	-53.12
COC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)C=C1	REAL250004739806	0	30	-1.0	-49.66	284.71	-0.69	-50.35
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC=C(C)C)C=C1	REAL250004739807	0	38	-1.0	-48.68	327.68	2.89	-45.79
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1	REAL250004739808	0	33	-1.0	-51.03	299.95	2.33	-48.70
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)=CC2CC2)C=C1	REAL250004739809	0	36	-1.0	-52.10	315.74	3.05	-49.05
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)C=C1	REAL250004739810	0	36	-1.0	-46.75	320.28	0.96	-45.79
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004739811	0	32	-1.0	-50.68	286.28	1.60	-49.08
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)C=C1	REAL250004739812	0	38	-1.0	-51.04	326.77	2.92	-48.12
COC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C=C1	REAL250004739813	0	34	-1.0	-53.33	298.56	0.08	-53.25
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C=C1	REAL250004739814	0	36	-1.0	-49.51	308.40	2.57	-46.94
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C=C1	REAL250004739815	0	34	-1.0	-49.18	305.03	1.29	-47.89
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C=C1	REAL250004739816	0	35	-1.0	-42.31	311.84	1.54	-40.77
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739817	0	32	-1.0	-49.71	298.91	1.47	-48.24
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)C=C1	REAL250004739818	0	36	-1.0	-53.28	311.77	1.53	-51.75
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C=C1	REAL250004739819	0	36	-1.0	-50.25	308.17	2.85	-47.40
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739820	0	36	-1.0	-51.10	324.24	2.96	-48.14
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)C=C1	REAL250004739821	0	36	-1.0	-49.38	310.43	2.67	-46.71
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)C=C1	REAL250004739822	0	32	-1.0	-49.88	293.28	-0.21	-50.09
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)C=C1	REAL250004739823	0	33	-1.0	-53.44	299.96	2.22	-51.22
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)C=C1	REAL250004739824	0	34	-1.0	-50.84	299.08	0.35	-50.49
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)C=C2)CCC1	REAL250004739825	0	36	-1.0	-51.81	309.45	2.73	-49.08
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)C=C1	REAL250004739826	0	36	-1.0	-52.27	313.01	2.73	-49.54
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)C=C1	REAL250004739827	0	32	-1.0	-51.19	287.33	0.23	-50.96
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C=C1	REAL250004739828	0	36	-1.0	-50.61	307.40	2.67	-47.94
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C=C1	REAL250004739829	0	29	-1.0	-48.60	276.40	1.13	-47.47
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C=C1	REAL250004739830	0	29	-1.0	-48.62	276.40	1.13	-47.49
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)C=C1	REAL250004739831	0	36	-1.0	-52.85	314.32	2.77	-50.08
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)C=C1	REAL250004739832	0	32	-1.0	-55.06	292.74	1.42	-53.64
COC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C=C1	REAL250004739833	0	34	-1.0	-48.54	298.76	-0.07	-48.61
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=C1	REAL250004739834	0	35	-1.0	-49.87	297.62	2.25	-47.62
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)C=C1	REAL250004739835	0	36	-1.0	-49.50	304.97	0.13	-49.37
COC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)C=C1	REAL250004739836	0	31	-1.0	-53.67	289.36	2.01	-51.66
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739837	0	31	-1.0	-52.85	294.75	1.03	-51.82
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004739838	0	31	-1.0	-51.87	287.78	2.09	-49.78
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=C1	REAL250004739839	0	30	-1.0	-47.92	278.84	-3.49	-51.41
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)C=C1	REAL250004739840	0	36	-1.0	-51.00	316.39	2.87	-48.13
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)C=C1	REAL250004739841	0	31	-1.0	-50.47	291.15	-2.12	-52.59
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C2CC2)=C1C	REAL250004739842	0	37	-1.0	-51.38	298.93	4.35	-47.03
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)CC(C)C)=C1C	REAL250004739843	0	42	-1.0	-49.50	326.64	4.93	-44.57
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C2CCC2)=C1C	REAL250004739844	0	40	-1.0	-51.25	315.14	4.84	-46.41
CCOCC(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004739845	0	40	-1.0	-52.29	322.99	3.90	-48.39
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004739846	0	40	-1.0	-52.23	317.59	4.85	-47.38
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C2CC2C)=C1C	REAL250004739847	0	40	-1.0	-52.96	321.44	5.11	-47.85
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004739848	0	42	-1.0	-50.45	327.08	4.85	-45.60
CC(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004739849	0	33	-1.0	-49.12	268.12	2.74	-46.38
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1C	REAL250004739850	0	42	-1.0	-50.64	328.84	4.75	-45.89
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C(C)C)=C1C	REAL250004739851	0	39	-1.0	-49.89	308.96	4.22	-45.67
CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004739852	0	42	-1.0	-49.85	331.41	5.10	-44.75
CCCC(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004739853	0	39	-1.0	-49.64	309.91	4.32	-45.32
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)CC2CC2)=C1C	REAL250004739854	0	40	-1.0	-50.29	319.35	5.09	-45.20
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004739855	0	40	-1.0	-52.39	321.36	3.64	-48.75
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004739856	0	40	-1.0	-52.39	321.36	3.64	-48.75
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004739857	0	40	-1.0	-49.49	322.72	4.88	-44.61
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004739858	0	40	-1.0	-52.31	323.09	4.92	-47.39
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004739859	0	40	-1.0	-53.26	318.84	4.92	-48.34
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1C	REAL250004739860	0	40	-1.0	-51.83	318.63	5.02	-46.81
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1C	REAL250004739861	0	40	-1.0	-52.29	320.88	5.07	-47.22
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1C	REAL250004739862	0	40	-1.0	-52.97	321.44	5.11	-47.86
CCC(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004739863	0	36	-1.0	-49.37	288.41	3.55	-45.82
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1C	REAL250004739864	0	37	-1.0	-49.85	305.59	4.40	-45.45
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C2CC2F)=C1C	REAL250004739865	0	37	-1.0	-47.56	306.85	4.53	-43.03
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1C	REAL250004739866	0	40	-1.0	-52.29	320.88	5.07	-47.22
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004739867	0	40	-1.0	-53.26	322.49	3.76	-49.50
O=C([N-]S(=O)(=O)C1=CC=CC=C1C(F)(F)F)C1CC1	REAL250004739868	0	28	-1.0	-53.63	261.30	3.35	-50.28
CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL250004739869	0	24	-1.0	-51.49	230.50	1.74	-49.75
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL250004739870	0	30	-1.0	-52.09	269.77	3.18	-48.91
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL250004739871	0	30	-1.0	-51.92	272.29	3.32	-48.60
CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL250004739872	0	27	-1.0	-51.59	250.79	2.56	-49.03
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CCOCC1	REAL250004739873	0	32	-1.0	-54.87	283.60	1.04	-53.83
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739874	0	37	-1.0	-54.88	310.28	4.18	-50.70
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CC2CCC1C2	REAL250004739875	0	35	-1.0	-57.17	296.23	3.75	-53.42
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=CC=C(F)C=C1	REAL250004739876	0	28	-1.0	-52.83	274.41	3.38	-49.45
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=CC=CN=C1	REAL250004739877	0	27	-1.0	-55.99	262.99	1.53	-54.46
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739878	0	28	-1.0	-53.90	280.62	3.01	-50.89
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=CC=CO1	REAL250004739879	0	25	-1.0	-58.85	250.46	1.20	-57.65
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)SC=C1	REAL250004739880	0	28	-1.0	-57.18	276.10	2.91	-54.27
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)S1	REAL250004739881	0	28	-1.0	-58.12	281.00	3.02	-55.10
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739882	0	29	-1.0	-58.26	282.96	2.59	-55.67
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=CC=CC=C1F	REAL250004739883	0	28	-1.0	-63.25	272.57	3.38	-59.87
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=CC=CC=C1	REAL250004739884	0	28	-1.0	-59.34	268.06	3.31	-56.03
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739885	0	30	-1.0	-53.53	268.60	2.28	-51.25
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CCCCC1	REAL250004739886	0	34	-1.0	-55.55	292.60	3.46	-52.09
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739887	0	33	-1.0	-53.74	294.87	3.24	-50.50
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=CSC=C1	REAL250004739888	0	25	-1.0	-58.16	259.22	2.16	-56.00
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C=CO1	REAL250004739889	0	28	-1.0	-57.96	268.80	2.00	-55.96
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739890	0	32	-1.0	-56.09	285.75	3.46	-52.63
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=COC=C1	REAL250004739891	0	25	-1.0	-58.61	250.75	1.20	-57.41
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CCC1	REAL250004739892	0	28	-1.0	-55.50	257.16	2.20	-53.30
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CCCC1	REAL250004739893	0	31	-1.0	-55.39	273.48	2.79	-52.60
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739894	0	31	-1.0	-58.44	284.06	3.97	-54.47
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739895	0	37	-1.0	-54.26	316.08	4.29	-49.97
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=CC=CC(F)=C1	REAL250004739896	0	28	-1.0	-56.63	274.43	3.38	-53.25
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=CC=CS1	REAL250004739897	0	25	-1.0	-57.28	259.20	2.23	-55.05
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739898	0	33	-1.0	-52.40	283.58	2.80	-49.60
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C=NN1C	REAL250004739899	0	31	-1.0	-58.29	287.97	1.47	-56.82
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=N1	REAL250004739900	0	30	-1.0	-63.40	285.48	2.01	-61.39
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=C1	REAL250004739901	0	31	-1.0	-60.08	289.42	3.97	-56.11
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739902	0	28	-1.0	-56.07	264.96	1.26	-54.81
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739903	0	28	-1.0	-56.49	259.87	2.22	-54.27
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739904	0	33	-1.0	-54.00	290.94	2.97	-51.03
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C=N1	REAL250004739905	0	28	-1.0	-57.38	272.42	0.99	-56.39
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CC=CCC1	REAL250004739906	0	32	-1.0	-54.97	284.40	3.34	-51.63
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=C(C)O1	REAL250004739907	0	31	-1.0	-58.48	290.66	2.83	-55.65
N#CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739908	0	26	-1.0	-56.16	274.26	1.98	-54.18
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739909	0	29	-1.0	-59.14	272.13	3.15	-55.99
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739910	0	29	-1.0	-49.65	279.88	-1.99	-51.64
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739911	0	28	-1.0	-56.07	271.89	1.92	-54.15
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739912	0	31	-1.0	-51.80	296.58	3.03	-48.77
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)O1	REAL250004739913	0	31	-1.0	-59.48	293.86	2.80	-56.68
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=C1	REAL250004739914	0	31	-1.0	-52.17	292.53	0.91	-51.26
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1COCCO1	REAL250004739915	0	30	-1.0	-55.34	275.52	0.31	-55.03
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739916	0	30	-1.0	-52.18	284.49	2.59	-49.59
COCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739917	0	31	-1.0	-55.30	285.55	0.75	-54.55
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739918	0	31	-1.0	-56.91	285.18	1.95	-54.96
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739919	0	34	-1.0	-55.29	307.40	1.71	-53.58
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739920	0	34	-1.0	-52.20	306.18	1.69	-50.51
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739921	0	29	-1.0	-63.76	273.39	1.77	-61.99
O=C(COCC1CC1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739922	0	32	-1.0	-56.72	296.63	2.84	-53.88
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C=C1	REAL250004739923	0	31	-1.0	-59.39	289.41	3.98	-55.41
O=C(CC1CCCC1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739924	0	34	-1.0	-54.89	293.58	3.55	-51.34
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739925	0	28	-1.0	-53.39	280.37	2.84	-50.55
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739926	0	28	-1.0	-56.32	262.27	2.37	-53.95
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739927	0	33	-1.0	-53.65	285.19	3.44	-50.21
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739928	0	36	-1.0	-53.60	316.37	4.02	-49.58
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739929	0	31	-1.0	-60.70	291.19	-0.77	-61.47
O=C(CC1CCCO1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739930	0	32	-1.0	-60.05	286.50	1.97	-58.08
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739931	0	32	-1.0	-53.81	296.47	1.59	-52.22
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739932	0	29	-1.0	-49.73	274.41	1.96	-47.77
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739933	0	31	-1.0	-52.15	289.31	-0.58	-52.73
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)O1	REAL250004739934	0	28	-1.0	-59.55	272.36	2.02	-57.53
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739935	0	29	-1.0	-54.64	287.72	2.79	-51.85
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)OC=C1	REAL250004739936	0	28	-1.0	-59.40	268.32	1.88	-57.52
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)N1C	REAL250004739937	0	32	-1.0	-59.71	292.27	3.65	-56.06
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739938	0	31	-1.0	-53.87	292.58	2.81	-51.06
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739939	0	30	-1.0	-52.89	289.16	2.04	-50.85
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739940	0	31	-1.0	-53.48	292.83	1.88	-51.60
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739941	0	31	-1.0	-54.08	286.45	0.89	-53.19
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739942	0	31	-1.0	-55.30	293.18	2.86	-52.44
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739943	0	25	-1.0	-54.72	253.44	1.34	-53.38
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739944	0	30	-1.0	-54.42	269.05	2.21	-52.21
CSCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739945	0	28	-1.0	-51.54	275.11	2.15	-49.39
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739946	0	30	-1.0	-54.82	270.81	2.11	-52.71
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739947	0	30	-1.0	-53.87	273.38	2.46	-51.41
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739948	0	28	-1.0	-54.45	261.34	2.45	-52.00
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739949	0	31	-1.0	-54.70	296.41	3.03	-51.67
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004739950	0	32	-1.0	-56.60	287.30	3.66	-52.94
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739951	0	32	-1.0	-58.19	285.83	3.52	-54.67
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739952	0	28	-1.0	-56.58	263.32	1.00	-55.58
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=C1	REAL250004739953	0	31	-1.0	-53.56	288.89	2.03	-51.53
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739954	0	34	-1.0	-57.51	301.65	2.62	-54.89
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739955	0	34	-1.0	-56.10	302.89	3.76	-52.34
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739956	0	27	-1.0	-69.05	271.91	-2.05	-71.10
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739957	0	28	-1.0	-56.58	263.32	1.00	-55.58
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004739958	0	34	-1.0	-53.77	298.27	3.73	-50.04
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739959	0	31	-1.0	-56.58	285.23	1.99	-54.59
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739960	0	32	-1.0	-55.86	299.26	2.62	-53.24
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CNC(=O)C1	REAL250004739961	0	29	-1.0	-50.66	270.93	-1.51	-52.17
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739962	0	31	-1.0	-56.09	286.45	2.06	-54.03
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739963	0	34	-1.0	-53.21	307.05	1.53	-51.68
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739964	0	31	-1.0	-56.44	284.40	1.83	-54.61
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739965	0	28	-1.0	-52.75	266.97	1.46	-51.29
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C=N1	REAL250004739966	0	31	-1.0	-57.00	293.20	1.70	-55.30
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739967	0	33	-1.0	-55.59	285.04	2.59	-53.00
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CCCCCC1	REAL250004739968	0	37	-1.0	-55.43	303.33	3.87	-51.56
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739969	0	31	-1.0	-55.69	283.19	1.54	-54.15
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739970	0	36	-1.0	-53.58	308.34	3.70	-49.88
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CCCOC1	REAL250004739971	0	32	-1.0	-53.07	283.56	1.06	-52.01
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=CSC=N1	REAL250004739972	0	24	-1.0	-61.38	253.74	0.10	-61.28
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739973	0	31	-1.0	-57.30	281.39	3.09	-54.21
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCCC1	REAL250004739975	0	34	-1.0	-56.44	292.79	3.30	-53.14
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CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C=N1	REAL250004739981	0	31	-1.0	-57.57	293.98	1.85	-55.72
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739982	0	34	-1.0	-55.94	307.95	2.84	-53.10
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C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739984	0	28	-1.0	-53.37	264.69	2.24	-51.13
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004739985	0	37	-1.0	-55.92	313.39	4.07	-51.85
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CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739987	0	33	-1.0	-53.94	284.95	2.77	-51.17
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C(C)(C)C	REAL250004739988	0	36	-1.0	-53.18	296.85	3.14	-50.04
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739989	0	31	-1.0	-57.71	276.83	1.44	-56.27
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CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739991	0	33	-1.0	-54.72	290.55	2.97	-51.75
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)N=NN1C	REAL250004739992	0	30	-1.0	-61.07	283.06	-0.03	-61.10
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004739993	0	36	-1.0	-54.32	307.11	3.36	-50.96
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CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)N=CO1	REAL250004739995	0	30	-1.0	-60.58	284.77	-0.69	-61.27
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CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004739997	0	37	-1.0	-56.03	306.86	3.90	-52.13
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1=CC=CO1	REAL250004739998	0	31	-1.0	-57.18	291.23	3.08	-54.10
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CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740000	0	36	-1.0	-52.64	297.80	3.28	-49.36
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740001	0	28	-1.0	-56.29	265.06	2.28	-54.01
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740002	0	30	-1.0	-55.45	279.26	2.21	-53.24
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CCCC1	REAL250004740003	0	37	-1.0	-55.40	312.07	4.08	-51.32
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004740004	0	31	-1.0	-57.48	283.20	2.88	-54.60
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740005	0	28	-1.0	-57.40	276.07	2.84	-54.56
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)O1	REAL250004740006	0	31	-1.0	-60.36	290.26	2.70	-57.66
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CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004740010	0	31	-1.0	-54.25	280.87	3.05	-51.20
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CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740012	0	30	-1.0	-62.07	279.90	2.08	-59.99
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCC1	REAL250004740013	0	34	-1.0	-57.47	294.14	3.21	-54.26
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1(C)C	REAL250004740014	0	37	-1.0	-56.52	310.33	3.90	-52.62
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740015	0	31	-1.0	-51.86	285.91	0.95	-50.91
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCC1	REAL250004740016	0	31	-1.0	-56.34	275.76	2.72	-53.62
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CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004740020	0	34	-1.0	-58.00	304.80	3.64	-54.36
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCCO1	REAL250004740024	0	32	-1.0	-58.08	285.09	1.07	-57.01
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)COC1	REAL250004740025	0	32	-1.0	-56.41	284.68	0.83	-55.58
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740026	0	34	-1.0	-54.61	301.55	1.39	-53.22
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CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740028	0	30	-1.0	-55.29	279.28	2.16	-53.13
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740029	0	34	-1.0	-55.96	294.57	3.55	-52.41
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740030	0	28	-1.0	-57.59	260.81	2.28	-55.31
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CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740032	0	36	-1.0	-54.42	304.87	3.54	-50.88
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CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCC1	REAL250004740034	0	37	-1.0	-58.25	315.84	3.95	-54.30
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)CC	REAL250004740035	0	34	-1.0	-55.93	300.15	3.71	-52.22
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=C1	REAL250004740036	0	30	-1.0	-56.34	284.44	2.17	-54.17
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004740037	0	37	-1.0	-54.63	314.15	4.16	-50.47
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004740038	0	35	-1.0	-57.71	306.65	4.15	-53.56
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004740039	0	34	-1.0	-57.63	295.36	3.44	-54.19
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CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004740042	0	31	-1.0	-55.39	276.87	2.79	-52.60
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004740043	0	28	-1.0	-56.06	260.62	2.37	-53.69
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=C1	REAL250004740044	0	31	-1.0	-60.65	291.99	2.63	-58.02
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CSC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740046	0	26	-1.0	-55.25	266.04	1.82	-53.43
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCCC1	REAL250004740047	0	37	-1.0	-55.41	305.55	4.51	-50.90
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CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740049	0	31	-1.0	-55.59	277.52	2.91	-52.68
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CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)O1	REAL250004740051	0	31	-1.0	-57.34	293.06	2.85	-54.49
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740052	0	34	-1.0	-52.56	302.41	1.31	-51.25
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CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740054	0	31	-1.0	-56.04	290.94	2.72	-53.32
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740055	0	31	-1.0	-55.88	289.41	2.99	-52.89
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCC1	REAL250004740057	0	32	-1.0	-57.92	284.68	3.47	-54.45
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740058	0	34	-1.0	-56.94	305.99	2.80	-54.14
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740059	0	31	-1.0	-55.58	277.54	2.91	-52.67
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)COC1	REAL250004740061	0	29	-1.0	-51.36	267.64	0.03	-51.33
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740062	0	34	-1.0	-55.97	289.45	3.29	-52.68
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740063	0	34	-1.0	-57.25	299.26	2.39	-54.86
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COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004740065	0	32	-1.0	-59.54	291.45	2.12	-57.42
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)OC=N1	REAL250004740066	0	27	-1.0	-55.77	263.14	-1.48	-57.25
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)O1	REAL250004740067	0	30	-1.0	-56.71	285.13	-0.75	-57.46
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)=C1CCCC1	REAL250004740068	0	35	-1.0	-58.52	303.24	4.31	-54.21
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740069	0	30	-1.0	-52.66	291.69	1.49	-51.17
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004740070	0	34	-1.0	-55.58	294.98	3.42	-52.16
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CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740073	0	36	-1.0	-56.48	300.97	3.07	-53.41
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CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740076	0	32	-1.0	-56.11	300.98	3.93	-52.18
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCOC1	REAL250004740077	0	32	-1.0	-52.34	283.93	0.70	-51.64
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COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCC1	REAL250004740079	0	32	-1.0	-55.42	285.79	0.99	-54.43
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740080	0	28	-1.0	-51.64	268.75	-1.39	-53.03
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740081	0	35	-1.0	-55.22	322.15	4.54	-50.68
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004740082	0	37	-1.0	-55.73	314.65	3.95	-51.78
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740083	0	34	-1.0	-55.04	305.09	1.52	-53.52
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740084	0	36	-1.0	-54.59	303.12	3.40	-51.19
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCC1	REAL250004740085	0	35	-1.0	-55.24	304.78	4.66	-50.58
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740086	0	29	-1.0	-54.90	279.16	2.98	-51.92
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004740087	0	31	-1.0	-54.09	281.32	2.94	-51.15
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740088	0	33	-1.0	-53.70	286.84	2.95	-50.75
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCCCC1	REAL250004740089	0	37	-1.0	-56.30	305.93	3.79	-52.51
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CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=CO1	REAL250004740092	0	28	-1.0	-58.52	272.70	2.02	-56.50
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CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740094	0	37	-1.0	-56.71	310.87	3.82	-52.89
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CO1	REAL250004740095	0	32	-1.0	-52.20	285.30	1.01	-51.19
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740096	0	30	-1.0	-51.67	272.86	2.31	-49.36
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740097	0	31	-1.0	-52.86	288.76	2.30	-50.56
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COC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C(C)C	REAL250004740101	0	34	-1.0	-54.98	299.44	3.01	-51.97
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740102	0	37	-1.0	-56.86	309.11	3.79	-53.07
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CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=CO1	REAL250004740104	0	30	-1.0	-59.95	288.76	-0.78	-60.73
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CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740107	0	32	-1.0	-62.76	296.58	2.37	-60.39
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740108	0	37	-1.0	-55.27	314.49	4.13	-51.14
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CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740113	0	36	-1.0	-54.62	312.05	3.75	-50.87
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COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740115	0	34	-1.0	-57.14	292.92	2.20	-54.94
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CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740117	0	31	-1.0	-45.73	282.86	2.41	-43.32
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740118	0	34	-1.0	-54.43	293.41	1.16	-53.27
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C=CO1	REAL250004740119	0	31	-1.0	-58.45	290.24	2.78	-55.67
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C=CN1C	REAL250004740120	0	32	-1.0	-64.83	292.40	3.28	-61.55
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CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740122	0	31	-1.0	-55.54	280.42	3.12	-52.42
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COC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004740124	0	32	-1.0	-56.79	295.53	2.54	-54.25
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CSC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004740128	0	29	-1.0	-54.06	284.81	2.87	-51.19
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740129	0	36	-1.0	-53.93	309.17	3.63	-50.30
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004740130	0	34	-1.0	-55.67	292.08	3.14	-52.53
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=CS1	REAL250004740131	0	28	-1.0	-58.64	281.04	2.97	-55.67
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=C1C	REAL250004740132	0	31	-1.0	-59.63	289.72	2.55	-57.08
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CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740135	0	31	-1.0	-60.03	294.61	2.63	-57.40
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC=CCC1	REAL250004740136	0	35	-1.0	-55.07	300.79	3.70	-51.37
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C=CS1	REAL250004740137	0	28	-1.0	-57.26	276.12	2.94	-54.32
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CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740139	0	31	-1.0	-56.34	283.69	3.13	-53.21
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CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CCC1	REAL250004740141	0	37	-1.0	-56.65	309.43	3.80	-52.85
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CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740143	0	37	-1.0	-56.37	324.46	4.45	-51.92
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740144	0	33	-1.0	-52.59	299.41	1.58	-51.01
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740145	0	36	-1.0	-53.91	312.44	3.74	-50.17
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CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740147	0	37	-1.0	-57.11	309.66	3.96	-53.15
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740148	0	30	-1.0	-58.72	290.96	2.49	-56.23
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740149	0	31	-1.0	-56.25	281.39	2.99	-53.26
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CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740151	0	37	-1.0	-56.51	307.22	4.14	-52.37
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O=C(CSC1CC1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740153	0	29	-1.0	-54.84	285.49	3.06	-51.78
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CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=N1	REAL250004740155	0	30	-1.0	-57.31	288.60	0.17	-57.14
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740156	0	34	-1.0	-55.29	299.97	3.20	-52.09
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740157	0	31	-1.0	-55.62	278.21	3.14	-52.48
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C(C)(F)F	REAL250004740158	0	30	-1.0	-59.52	278.48	2.35	-57.17
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740159	0	30	-1.0	-48.48	283.81	0.90	-47.58
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740160	0	28	-1.0	-56.71	272.73	2.19	-54.52
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CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=C1	REAL250004740162	0	28	-1.0	-57.41	280.88	2.90	-54.51
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740163	0	34	-1.0	-55.64	305.97	2.62	-53.02
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=N1	REAL250004740164	0	28	-1.0	-65.85	271.89	0.96	-64.89
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740165	0	34	-1.0	-56.18	305.20	3.91	-52.27
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CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=C(C)O1	REAL250004740167	0	30	-1.0	-60.72	285.27	-0.73	-61.45
O=C(CCCC1CC1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740168	0	34	-1.0	-53.91	305.04	4.02	-49.89
CC(C)(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004740169	0	37	-1.0	-52.34	307.28	4.05	-48.29
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740170	0	31	-1.0	-54.51	280.65	3.08	-51.43
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)N=N1	REAL250004740171	0	27	-1.0	-59.91	267.40	-0.52	-60.43
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740172	0	28	-1.0	-56.81	267.15	2.81	-54.00
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740173	0	32	-1.0	-53.76	294.27	3.19	-50.57
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CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004740176	0	34	-1.0	-55.98	294.33	3.36	-52.62
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCCC1	REAL250004740177	0	37	-1.0	-53.92	308.08	4.00	-49.92
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CC1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004740179	0	35	-1.0	-57.87	304.60	4.12	-53.75
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)N=N1	REAL250004740180	0	29	-1.0	-60.65	280.53	0.91	-59.74
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004740181	0	33	-1.0	-59.94	288.58	1.34	-58.60
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CCC1	REAL250004740182	0	34	-1.0	-55.17	297.24	3.56	-51.61
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740183	0	31	-1.0	-66.43	290.31	1.64	-64.79
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)N(C)N=C1	REAL250004740184	0	31	-1.0	-53.15	285.35	2.14	-51.01
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004740185	0	27	-1.0	-49.84	269.88	2.05	-47.79
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1(F)F	REAL250004740189	0	28	-1.0	-54.51	271.50	2.55	-51.96
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CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740191	0	37	-1.0	-54.64	302.22	3.86	-50.78
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1F	REAL250004740192	0	28	-1.0	-51.56	266.80	2.44	-49.12
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004740193	0	34	-1.0	-54.17	296.00	3.05	-51.12
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CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=N1	REAL250004740195	0	31	-1.0	-66.42	293.19	1.81	-64.61
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CC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740455	0	31	-1.0	-52.34	280.13	3.55	-48.79
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740456	0	42	-1.0	-50.15	345.76	6.21	-43.94
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740457	0	36	-1.0	-50.03	302.76	4.67	-45.36
CCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004740458	0	39	-1.0	-49.91	334.23	5.20	-44.71
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CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004741485	0	37	-1.0	-51.47	308.17	4.00	-47.47
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004741486	0	40	-1.0	-51.30	330.61	4.89	-46.41
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CCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004741497	0	34	-1.0	-50.79	287.61	3.34	-47.45
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CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004741500	0	37	-1.0	-50.01	315.58	4.15	-45.86
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CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741508	0	30	-1.0	-41.54	275.83	2.34	-39.20
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741509	0	33	-1.0	-41.81	302.10	3.30	-38.51
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CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741513	0	33	-1.0	-40.45	290.80	2.86	-37.59
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741514	0	28	-1.0	-44.43	272.18	1.32	-43.11
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741515	0	28	-1.0	-43.97	266.99	2.26	-41.71
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741516	0	33	-1.0	-41.94	298.18	3.03	-38.91
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741517	0	28	-1.0	-44.25	279.22	1.97	-42.28
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CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741519	0	31	-1.0	-45.03	292.41	2.01	-43.02
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741520	0	28	-1.0	-43.94	269.50	2.43	-41.51
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741521	0	33	-1.0	-41.89	292.42	3.50	-38.39
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741522	0	25	-1.0	-43.04	260.66	1.40	-41.64
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741523	0	30	-1.0	-42.43	276.28	2.27	-40.16
CSCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741524	0	28	-1.0	-39.90	282.34	2.21	-37.69
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741525	0	30	-1.0	-42.74	278.04	2.17	-40.57
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741526	0	27	-1.0	-42.10	258.16	1.63	-40.47
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741527	0	30	-1.0	-41.82	280.60	2.52	-39.30
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741528	0	27	-1.0	-41.85	259.11	1.73	-40.12
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741529	0	28	-1.0	-42.47	268.54	2.51	-39.96
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741530	0	28	-1.0	-44.73	270.55	1.06	-43.67
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741531	0	28	-1.0	-44.73	270.55	1.06	-43.67
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741532	0	31	-1.0	-44.65	292.45	2.05	-42.60
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741533	0	31	-1.0	-44.31	293.68	2.12	-42.19
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741534	0	31	-1.0	-44.76	287.22	1.74	-43.02
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741535	0	33	-1.0	-43.49	292.26	2.65	-40.84
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741536	0	31	-1.0	-43.92	290.42	1.59	-42.33
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741537	0	31	-1.0	-44.85	288.62	3.15	-41.70
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1=COC=N1	REAL250004741538	0	24	-1.0	-47.31	252.49	-2.23	-49.54
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741539	0	31	-1.0	-40.27	290.97	0.73	-39.54
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741540	0	29	-1.0	-44.48	285.09	1.89	-42.59
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741541	0	28	-1.0	-41.51	271.92	2.30	-39.21
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741542	0	31	-1.0	-41.89	290.71	3.30	-38.59
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741543	0	33	-1.0	-41.87	292.18	2.83	-39.04
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741544	0	31	-1.0	-45.82	284.06	1.50	-44.32
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741545	0	33	-1.0	-42.64	297.78	3.02	-39.62
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1CC=CC1	REAL250004741546	0	29	-1.0	-42.46	273.10	2.76	-39.70
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741547	0	31	-1.0	-42.55	285.51	3.03	-39.52
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741548	0	28	-1.0	-43.97	272.28	2.33	-41.64
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)CC1	REAL250004741549	0	31	-1.0	-44.72	290.66	2.95	-41.77
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1=COCC1	REAL250004741550	0	27	-1.0	-44.37	265.36	0.84	-43.53
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1CC1	REAL250004741551	0	31	-1.0	-42.92	287.45	3.07	-39.85
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741552	0	31	-1.0	-40.21	293.14	1.01	-39.20
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)CCC1	REAL250004741553	0	31	-1.0	-44.08	282.98	2.77	-41.31
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741554	0	31	-1.0	-41.88	293.41	3.08	-38.80
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1=CCCC1	REAL250004741555	0	29	-1.0	-45.70	275.65	2.85	-42.85
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741556	0	29	-1.0	-45.49	276.78	2.97	-42.52
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741557	0	28	-1.0	-45.17	268.04	2.33	-42.84
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)C1	REAL250004741558	0	31	-1.0	-43.07	284.07	2.85	-40.22
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)CC1	REAL250004741559	0	28	-1.0	-43.94	267.81	2.42	-41.52
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741560	0	26	-1.0	-43.11	273.26	1.88	-41.23
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741561	0	31	-1.0	-43.21	284.72	2.96	-40.25
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741562	0	31	-1.0	-43.22	284.73	2.96	-40.26
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)COC1	REAL250004741563	0	29	-1.0	-40.00	274.75	0.09	-39.91
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1=CN=CN=C1	REAL250004741564	0	26	-1.0	-39.20	265.14	1.38	-37.82
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741565	0	28	-1.0	-40.52	276.26	-1.34	-41.86
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741566	0	29	-1.0	-43.26	286.38	3.03	-40.23
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)CC1	REAL250004741567	0	31	-1.0	-42.02	288.53	3.01	-39.01
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741568	0	33	-1.0	-41.62	294.06	3.00	-38.62
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741569	0	28	-1.0	-43.97	269.50	2.42	-41.55
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741570	0	30	-1.0	-40.41	280.09	2.37	-38.04
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741571	0	28	-1.0	-43.98	269.50	2.43	-41.55
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1=CC=NC=N1	REAL250004741572	0	26	-1.0	-43.91	266.07	1.27	-42.64
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1(F)CCC1	REAL250004741573	0	28	-1.0	-42.21	270.78	2.29	-39.92
O=C(CCC(F)F)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741574	0	27	-1.0	-41.11	271.77	2.01	-39.10
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741575	0	31	-1.0	-45.24	289.02	3.03	-42.21
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741576	0	31	-1.0	-43.92	290.90	3.19	-40.73
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1CC1(F)F	REAL250004741577	0	25	-1.0	-42.09	261.11	1.90	-40.19
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741578	0	31	-1.0	-43.57	288.78	3.04	-40.53
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741579	0	31	-1.0	-42.46	286.80	2.56	-39.90
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741580	0	31	-1.0	-43.17	285.42	3.19	-39.98
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741581	0	28	-1.0	-45.61	279.95	2.25	-43.36
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741582	0	31	-1.0	-42.49	289.92	3.18	-39.31
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1CC12CC2	REAL250004741583	0	29	-1.0	-44.48	280.56	3.22	-41.26
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)CC1F	REAL250004741584	0	28	-1.0	-47.89	272.51	2.53	-45.36
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1(F)CC1	REAL250004741585	0	25	-1.0	-42.00	254.79	1.80	-40.20
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)CC1	REAL250004741586	0	29	-1.0	-42.30	278.46	0.93	-41.37
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1(CF)CC1	REAL250004741587	0	28	-1.0	-46.75	272.02	2.82	-43.93
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741588	0	31	-1.0	-43.78	293.78	3.11	-40.67
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741589	0	27	-1.0	-37.79	264.11	1.75	-36.04
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1=CC=CN=N1	REAL250004741590	0	26	-1.0	-47.88	266.11	0.37	-47.51
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741591	0	29	-1.0	-44.71	284.55	0.61	-44.10
O=C(COC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741592	0	29	-1.0	-45.28	282.54	2.10	-43.18
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1=NC=CC=N1	REAL250004741593	0	26	-1.0	-52.69	266.70	0.66	-52.03
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1CCC1F	REAL250004741594	0	28	-1.0	-42.45	270.95	2.35	-40.10
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)[C@@H]1C[C@H]1CF	REAL250004741595	0	28	-1.0	-44.20	276.10	2.56	-41.64
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741596	0	30	-1.0	-38.06	283.04	2.25	-35.81
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741597	0	26	-1.0	-39.13	269.11	2.18	-36.95
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741598	0	26	-1.0	-50.70	265.09	2.05	-48.65
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741599	0	31	-1.0	-41.56	293.53	2.96	-38.60
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)=C1CC1	REAL250004741600	0	29	-1.0	-45.68	282.50	3.29	-42.39
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1CC(F)C1	REAL250004741601	0	28	-1.0	-43.49	270.98	2.36	-41.13
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741602	0	27	-1.0	-40.78	265.58	1.78	-39.00
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741603	0	28	-1.0	-43.14	275.29	-2.20	-45.34
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1CC1F	REAL250004741604	0	25	-1.0	-39.29	254.91	1.85	-37.44
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741605	0	29	-1.0	-44.16	283.16	3.15	-41.01
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741606	0	28	-1.0	-43.97	269.50	2.42	-41.55
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741607	0	28	-1.0	-43.15	282.14	2.29	-40.86
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741608	0	28	-1.0	-44.74	270.54	1.06	-43.68
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)[C@@H]1CC1(F)F	REAL250004741609	0	25	-1.0	-42.17	259.62	1.96	-40.21
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)[C@H]1CC1(F)F	REAL250004741610	0	25	-1.0	-42.21	259.63	1.95	-40.26
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)[C@H]1C	REAL250004741611	0	31	-1.0	-42.39	277.76	2.96	-39.43
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741612	0	27	-1.0	-46.31	277.97	1.85	-44.46
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004741613	0	27	-1.0	-45.25	270.99	2.92	-42.33
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)[C@H]1CC(=O)N1	REAL250004741614	0	26	-1.0	-41.88	261.98	-2.45	-44.33
O=C([N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2)C1CC1	REAL250004741615	0	26	-1.0	-57.45	260.19	-0.04	-57.49
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004741616	0	31	-1.0	-55.40	287.90	0.55	-54.85
O=C([N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2)C1CCC1	REAL250004741617	0	29	-1.0	-57.42	276.41	0.46	-56.96
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004741618	0	29	-1.0	-58.36	279.37	0.48	-57.88
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004741619	0	29	-1.0	-58.25	281.57	0.63	-57.62
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004741620	0	31	-1.0	-56.25	288.34	0.48	-55.77
CC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004741621	0	22	-1.0	-55.18	229.38	-1.64	-56.82
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004741622	0	31	-1.0	-56.51	290.10	0.37	-56.14
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004741623	0	28	-1.0	-55.76	270.22	-0.16	-55.92
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004741624	0	31	-1.0	-55.79	292.67	0.72	-55.07
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004741625	0	28	-1.0	-55.83	271.17	-0.06	-55.89
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004741626	0	29	-1.0	-56.41	280.61	0.72	-55.69
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004741627	0	29	-1.0	-55.37	283.98	0.50	-54.87
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004741628	0	29	-1.0	-58.35	284.35	0.55	-57.80
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004741629	0	29	-1.0	-59.41	280.10	0.55	-58.86
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC3=C2N=S=N3)CC1	REAL250004741630	0	29	-1.0	-57.82	279.89	0.63	-57.19
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004741631	0	29	-1.0	-58.25	281.57	0.63	-57.62
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004741632	0	29	-1.0	-58.21	281.57	0.63	-57.58
CCC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004741633	0	25	-1.0	-55.28	249.67	-0.82	-56.10
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004741634	0	29	-1.0	-58.25	281.57	0.63	-57.62
O=C([N-]S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1)C1CC1	REAL250004741635	0	33	-1.0	-50.53	295.25	0.82	-49.71
CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004741636	0	29	-1.0	-48.21	264.42	-0.78	-48.99
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004741637	0	35	-1.0	-49.10	305.28	0.70	-48.40
CCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004741638	0	35	-1.0	-48.85	306.23	0.80	-48.05
CCC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004741639	0	32	-1.0	-48.63	284.71	0.03	-48.60
CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC(Cl)=C1	REAL250004741640	0	18	-1.0	-42.11	227.43	0.21	-41.90
CCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC(Cl)=C1	REAL250004741641	0	21	-1.0	-42.32	247.74	1.02	-41.30
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)O2)C=N1	REAL250004741642	0	25	-1.0	-47.67	266.56	-0.52	-48.19
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=N1	REAL250004741643	0	32	-1.0	-54.89	303.09	-0.08	-54.97
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=CSC=C2)C=N1	REAL250004741644	0	31	-1.0	-47.56	300.84	1.30	-46.26
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)C=N1	REAL250004741645	0	32	-1.0	-49.32	282.67	-1.29	-50.61
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004741646	0	31	-1.0	-52.79	298.36	1.24	-51.55
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004741647	0	32	-1.0	-52.68	303.94	1.08	-51.60
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=C2)C=N1	REAL250004741648	0	29	-1.0	-50.60	287.92	1.36	-49.24
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=CC(F)=C2)C=N1	REAL250004741649	0	31	-1.0	-48.67	295.87	1.63	-47.04
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCCCC2)C=N1	REAL250004741650	0	37	-1.0	-49.01	309.30	1.85	-47.16
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C(C)S1	REAL250004741651	0	31	-1.0	-51.94	298.24	1.41	-50.53
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=C1	REAL250004741652	0	34	-1.0	-49.94	310.86	2.24	-47.70
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=C1F	REAL250004741653	0	31	-1.0	-51.09	293.77	1.69	-49.40
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=N1	REAL250004741654	0	31	-1.0	-47.66	294.18	-2.31	-49.97
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)C=N1	REAL250004741655	0	35	-1.0	-50.97	295.34	1.42	-49.55
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2Cl)C=N1	REAL250004741656	0	28	-1.0	-52.80	279.61	1.49	-51.31
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)C=N1	REAL250004741657	0	28	-1.0	-47.26	273.48	1.05	-46.21
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)C=C2)C=N1	REAL250004741658	0	28	-1.0	-47.51	283.80	1.50	-46.01
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C=N1	REAL250004741659	0	27	-1.0	-50.19	262.06	-0.80	-50.99
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)C=N1	REAL250004741660	0	28	-1.0	-48.40	279.69	0.68	-47.72
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=N1	REAL250004741661	0	25	-1.0	-52.60	249.50	-1.13	-53.73
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)SC=C1	REAL250004741662	0	28	-1.0	-51.04	275.17	0.58	-50.46
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)S1	REAL250004741663	0	28	-1.0	-51.91	280.07	0.69	-51.22
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=C2)C=N1	REAL250004741664	0	28	-1.0	-50.28	283.82	1.49	-48.79
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)C=N1	REAL250004741665	0	29	-1.0	-52.23	282.03	0.26	-51.97
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=C1	REAL250004741666	0	32	-1.0	-51.62	296.49	0.29	-51.33
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)C=N1	REAL250004741667	0	28	-1.0	-56.85	271.64	1.05	-55.80
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C=N1	REAL250004741668	0	28	-1.0	-53.02	267.09	0.98	-52.04
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2)C=N1	REAL250004741669	0	34	-1.0	-48.78	310.85	2.37	-46.41
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)C=N1	REAL250004741670	0	34	-1.0	-49.61	291.63	1.13	-48.48
CCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741671	0	33	-1.0	-48.07	293.94	0.91	-47.16
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)C=N1	REAL250004741672	0	25	-1.0	-51.94	258.25	-0.17	-52.11
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=CO1	REAL250004741673	0	28	-1.0	-51.88	269.43	-0.30	-52.18
CN1C=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)C=N1	REAL250004741674	0	32	-1.0	-50.22	284.81	1.12	-49.10
CN1C=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=N1	REAL250004741675	0	25	-1.0	-52.72	249.82	-1.14	-53.86
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004741676	0	32	-1.0	-54.92	296.56	0.28	-54.64
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2)C=N1	REAL250004741677	0	29	-1.0	-46.95	287.89	1.37	-45.58
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=N1	REAL250004741678	0	31	-1.0	-49.58	272.51	0.46	-49.12
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741679	0	31	-1.0	-51.99	283.13	1.65	-50.34
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004741680	0	34	-1.0	-52.50	304.52	2.31	-50.19
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=CC(C)=C1	REAL250004741681	0	34	-1.0	-54.06	309.89	2.30	-51.76
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2CCCC2)C=N1	REAL250004741682	0	37	-1.0	-48.21	316.06	1.99	-46.22
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)C=N1	REAL250004741683	0	28	-1.0	-50.80	273.50	1.05	-49.75
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=C2)C=N1	REAL250004741684	0	31	-1.0	-46.90	295.87	1.63	-45.27
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C=N1	REAL250004741685	0	25	-1.0	-51.19	258.27	-0.10	-51.29
CN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=N1	REAL250004741686	0	33	-1.0	-46.81	282.64	0.47	-46.34
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=NN1C	REAL250004741687	0	31	-1.0	-52.47	287.01	-0.86	-53.33
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004741688	0	34	-1.0	-46.68	313.10	-0.64	-47.32
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004741689	0	30	-1.0	-56.61	284.52	-0.32	-56.93
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=C1	REAL250004741690	0	34	-1.0	-52.61	309.97	2.42	-50.19
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C(C)=C1	REAL250004741691	0	34	-1.0	-52.15	304.51	2.32	-49.83
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2F)C=N1	REAL250004741692	0	31	-1.0	-52.37	294.88	1.60	-50.77
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004741693	0	31	-1.0	-53.56	288.49	1.64	-51.92
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=C1C	REAL250004741694	0	34	-1.0	-54.16	305.46	2.18	-51.98
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2CCCCC2)C=N1	REAL250004741695	0	40	-1.0	-48.28	331.64	2.54	-45.74
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741696	0	33	-1.0	-48.23	290.01	0.64	-47.59
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=N1	REAL250004741697	0	28	-1.0	-51.82	271.49	-1.35	-53.17
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C=N1	REAL250004741698	0	32	-1.0	-49.11	283.44	1.02	-48.09
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C(C)O1	REAL250004741699	0	31	-1.0	-52.12	289.73	0.50	-51.62
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741700	0	34	-1.0	-50.03	306.21	2.05	-47.98
CN1C=C(S(=O)(=O)[N-]C(=O)CN2C=CC=CC2=O)C=N1	REAL250004741701	0	31	-1.0	-58.07	293.63	0.18	-57.89
CN1C=C(S(=O)(=O)[N-]C(=O)CSCC#N)C=N1	REAL250004741702	0	26	-1.0	-51.34	273.33	-0.35	-51.69
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)C=N1	REAL250004741703	0	29	-1.0	-53.07	271.16	0.82	-52.25
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741704	0	29	-1.0	-44.94	278.95	-4.32	-49.26
CSC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741705	0	28	-1.0	-50.21	270.96	-0.41	-50.62
CCSCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741706	0	31	-1.0	-46.36	295.65	0.70	-45.66
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004741707	0	31	-1.0	-53.06	292.90	0.48	-52.58
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)C=C2)C=N1	REAL250004741708	0	31	-1.0	-47.30	291.89	-0.25	-47.55
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=NN1C	REAL250004741709	0	34	-1.0	-52.98	309.36	-0.13	-53.11
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004741710	0	31	-1.0	-46.92	291.60	-1.42	-48.34
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2CCCO2)C=N1	REAL250004741711	0	35	-1.0	-50.45	307.36	-0.32	-50.77
CN1C=C(S(=O)(=O)[N-]C(=O)C2COCCO2)C=N1	REAL250004741712	0	30	-1.0	-49.79	274.57	-2.02	-51.81
CN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)C=N1	REAL250004741713	0	30	-1.0	-46.72	283.56	0.26	-46.46
COCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741714	0	31	-1.0	-49.76	284.62	-1.58	-51.34
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741715	0	31	-1.0	-51.25	284.24	-0.37	-51.62
CCOCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741716	0	34	-1.0	-49.77	306.47	-0.62	-50.39
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741717	0	34	-1.0	-46.80	305.25	-0.64	-47.44
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741718	0	32	-1.0	-54.99	299.69	-1.43	-56.42
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741719	0	29	-1.0	-57.47	272.44	-0.56	-58.03
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C([N+](=O)[O-])N2)C=N1	REAL250004741720	0	28	-1.0	-42.91	284.03	0.19	-42.72
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=NN2C)C=N1	REAL250004741721	0	32	-1.0	-49.23	302.04	-0.27	-49.50
CN1C=C(S(=O)(=O)[N-]C(=O)COCC2CC2)C=N1	REAL250004741722	0	32	-1.0	-51.11	295.70	0.51	-50.60
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=C1	REAL250004741723	0	31	-1.0	-53.08	288.48	1.65	-51.43
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)C=N1	REAL250004741724	0	34	-1.0	-48.98	292.65	1.22	-47.76
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1C	REAL250004741725	0	34	-1.0	-52.64	299.96	2.19	-50.45
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)C=N1	REAL250004741726	0	28	-1.0	-48.03	279.44	0.51	-47.52
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741727	0	39	-1.0	-47.97	326.99	2.69	-45.28
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741728	0	33	-1.0	-48.15	284.23	1.12	-47.03
CCCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741729	0	36	-1.0	-48.00	315.44	1.69	-46.31
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741730	0	31	-1.0	-55.43	290.24	-3.09	-58.52
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)C=N1	REAL250004741731	0	32	-1.0	-53.96	285.55	-0.35	-54.31
COCCSCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741732	0	32	-1.0	-47.95	307.65	-1.02	-48.97
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741733	0	32	-1.0	-48.38	295.54	-0.74	-49.12
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741734	0	29	-1.0	-44.61	273.46	-0.37	-44.98
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741735	0	32	-1.0	-44.53	292.27	0.33	-44.20
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741736	0	31	-1.0	-47.51	288.67	-2.91	-50.42
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004741737	0	28	-1.0	-53.23	271.42	-0.31	-53.54
C=CCSCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741738	0	29	-1.0	-49.23	286.79	0.47	-48.76
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)OC=C1	REAL250004741739	0	28	-1.0	-53.03	267.39	-0.45	-53.48
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C(C)O1	REAL250004741740	0	34	-1.0	-54.93	314.82	1.10	-53.83
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)N1C	REAL250004741741	0	32	-1.0	-53.47	290.46	1.29	-52.18
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004741742	0	32	-1.0	-53.69	305.08	-1.25	-54.94
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741743	0	31	-1.0	-49.22	289.52	1.71	-47.51
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=NN2)C=N1	REAL250004741744	0	32	-1.0	-47.17	300.07	-0.65	-47.82
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C(C)N1C	REAL250004741745	0	35	-1.0	-58.79	311.45	1.46	-57.33
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)C=N1	REAL250004741746	0	31	-1.0	-48.59	291.61	0.48	-48.11
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CS2)C=N1	REAL250004741747	0	31	-1.0	-47.92	301.08	1.46	-46.46
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741748	0	30	-1.0	-47.95	288.24	-0.28	-48.23
CN1C=C(S(=O)(=O)[N-]C(=O)COC2CCCC2)C=N1	REAL250004741749	0	35	-1.0	-51.26	308.97	0.98	-50.28
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741750	0	34	-1.0	-47.21	308.98	-2.09	-49.30
CN1C=C(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)C=N1	REAL250004741751	0	31	-1.0	-48.44	291.84	-0.46	-48.90
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741752	0	31	-1.0	-57.46	287.03	-1.36	-58.82
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741753	0	31	-1.0	-49.68	292.25	0.53	-49.15
CCCCSCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741754	0	34	-1.0	-48.97	316.97	1.48	-47.49
CSCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741755	0	28	-1.0	-46.14	274.18	-0.18	-46.32
CN1C=C(S(=O)(=O)[N-]C(=O)CSC(C)(C)C)C=N1	REAL250004741756	0	34	-1.0	-50.03	308.84	1.01	-49.02
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741757	0	33	-1.0	-49.25	307.86	0.39	-48.86
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741758	0	33	-1.0	-48.09	309.67	0.46	-47.63
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC2(Cl)Cl)C=N1	REAL250004741759	0	25	-1.0	-45.93	272.97	0.39	-45.54
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)S1	REAL250004741760	0	31	-1.0	-51.74	301.59	1.48	-50.26
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741761	0	32	-1.0	-58.33	294.41	1.54	-56.79
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741762	0	39	-1.0	-47.94	336.94	2.47	-45.47
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004741763	0	34	-1.0	-46.98	310.43	-0.88	-47.86
CCCSCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741764	0	31	-1.0	-49.10	295.48	0.70	-48.40
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1CC1	REAL250004741765	0	32	-1.0	-50.28	287.04	1.33	-48.95
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=CC=N1	REAL250004741766	0	31	-1.0	-49.79	294.44	-2.32	-52.11
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CNC(C(N)=O)=C2)C=N1	REAL250004741767	0	30	-1.0	-61.44	290.62	-4.53	-65.97
CN1C=C(S(=O)(=O)[N-]C(=O)C=C(C2CC2)C2CC2)C=N1	REAL250004741768	0	36	-1.0	-50.78	309.81	2.50	-48.28
CN1C=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C=N1	REAL250004741769	0	32	-1.0	-51.48	284.15	1.19	-50.29
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004741770	0	31	-1.0	-48.20	287.96	-0.30	-48.50
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=N1	REAL250004741771	0	34	-1.0	-50.58	313.67	0.15	-50.43
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741772	0	34	-1.0	-51.59	300.73	0.28	-51.31
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741773	0	37	-1.0	-51.60	325.84	1.11	-50.49
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741774	0	34	-1.0	-49.80	302.11	1.43	-48.37
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)S1	REAL250004741775	0	31	-1.0	-49.28	301.57	1.47	-47.81
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)SC=C1	REAL250004741776	0	31	-1.0	-51.26	295.66	1.30	-49.96
CN1C=C(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)C=N1	REAL250004741777	0	27	-1.0	-63.17	270.98	-4.37	-67.54
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741778	0	35	-1.0	-51.83	315.92	1.19	-50.64
CC(CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1CC1	REAL250004741779	0	34	-1.0	-47.96	297.33	1.40	-46.56
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741780	0	40	-1.0	-49.23	326.28	2.32	-46.91
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741781	0	31	-1.0	-50.98	284.30	-0.34	-51.32
CN1C=C(S(=O)(=O)[N-]C(=O)CC(C2CC2)C2CC2)C=N1	REAL250004741782	0	38	-1.0	-48.01	327.88	2.85	-45.16
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741783	0	32	-1.0	-50.30	298.33	0.29	-50.01
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C(=O)N1	REAL250004741784	0	31	-1.0	-66.91	291.28	-1.19	-68.10
COCCOCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741785	0	35	-1.0	-48.49	318.60	-2.12	-50.61
CN1C=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C=N1	REAL250004741786	0	29	-1.0	-45.94	270.00	-3.84	-49.78
CCCOCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741787	0	31	-1.0	-50.54	285.52	-0.27	-50.81
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741788	0	37	-1.0	-51.13	327.24	1.20	-49.93
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741789	0	37	-1.0	-50.32	324.59	1.02	-49.30
COCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741790	0	34	-1.0	-47.78	306.12	-0.80	-48.58
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741791	0	35	-1.0	-50.79	318.55	0.99	-49.80
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)S1	REAL250004741792	0	27	-1.0	-50.36	275.18	-1.25	-51.61
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2=CSC=N2)C=N1	REAL250004741793	0	28	-1.0	-54.31	285.81	-0.74	-55.05
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741794	0	31	-1.0	-49.93	283.52	-0.49	-50.42
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)C=N1	REAL250004741795	0	28	-1.0	-47.49	266.02	-0.87	-48.36
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C(F)(F)F)CC2)C=N1	REAL250004741796	0	28	-1.0	-46.49	275.06	0.65	-45.84
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=N1	REAL250004741797	0	31	-1.0	-51.99	292.27	-0.64	-52.63
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741798	0	34	-1.0	-48.44	309.77	0.55	-47.89
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004741799	0	34	-1.0	-50.16	310.87	2.23	-47.93
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741800	0	33	-1.0	-49.83	284.10	0.26	-49.57
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCCCC2)C=N1	REAL250004741801	0	37	-1.0	-49.49	302.40	1.54	-47.95
COC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741802	0	31	-1.0	-49.95	282.26	-0.80	-50.75
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCOCC2)C=N1	REAL250004741803	0	35	-1.0	-48.41	296.47	-0.88	-49.29
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004741804	0	40	-1.0	-49.02	323.10	2.23	-46.79
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741805	0	36	-1.0	-47.93	307.41	1.37	-46.56
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741806	0	39	-1.0	-48.24	324.71	1.89	-46.35
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004741807	0	31	-1.0	-56.84	293.04	1.72	-55.12
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)C=N1	REAL250004741808	0	32	-1.0	-47.47	282.62	-1.27	-48.74
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)C=N1	REAL250004741809	0	24	-1.0	-54.92	252.79	-2.22	-57.14
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC3CCC2C3)C=N1	REAL250004741810	0	38	-1.0	-50.14	314.30	2.15	-47.99
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741811	0	31	-1.0	-51.27	280.46	0.77	-50.50
CN1C=C(S(=O)(=O)[N-]C(=O)CCCN2C=CC=N2)C=N1	REAL250004741812	0	34	-1.0	-54.99	313.35	0.34	-54.65
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)N=CO1	REAL250004741813	0	27	-1.0	-53.90	263.90	-3.77	-57.67
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)C=N1	REAL250004741814	0	34	-1.0	-50.50	291.83	0.97	-49.53
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CN(C)C2=O)C=N1	REAL250004741815	0	31	-1.0	-69.66	290.04	0.10	-69.56
CN1C=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=N1	REAL250004741816	0	24	-1.0	-53.66	244.33	-4.62	-58.28
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741817	0	32	-1.0	-51.20	301.08	-3.69	-54.89
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)C=N1	REAL250004741818	0	35	-1.0	-49.55	305.35	1.79	-47.76
CN1C=C(S(=O)(=O)[N-]C(=O)CCCC(C)(C)C)C=N1	REAL250004741819	0	39	-1.0	-48.43	327.68	1.82	-46.61
CCC(CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C(C)C	REAL250004741820	0	39	-1.0	-48.63	317.64	1.57	-47.06
COCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741821	0	31	-1.0	-46.62	282.82	-1.66	-48.28
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741822	0	29	-1.0	-50.70	276.93	-0.50	-51.20
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=CC=C1F	REAL250004741823	0	31	-1.0	-47.80	293.77	1.68	-46.12
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CCOCC2)C=N1	REAL250004741824	0	36	-1.0	-50.70	317.51	0.08	-50.62
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741825	0	31	-1.0	-52.63	289.63	-0.74	-53.37
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=N1	REAL250004741826	0	31	-1.0	-51.94	293.01	-0.48	-52.42
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=N1	REAL250004741827	0	30	-1.0	-45.21	289.09	-4.35	-49.56
CCCCOCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741828	0	34	-1.0	-50.47	307.02	0.51	-49.96
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCOCC2)C=N1	REAL250004741829	0	35	-1.0	-47.75	300.36	-0.54	-48.29
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741830	0	31	-1.0	-46.62	292.58	0.38	-46.24
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C32)C=N1	REAL250004741831	0	32	-1.0	-51.23	294.51	2.12	-49.11
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004741832	0	37	-1.0	-49.99	305.94	1.55	-48.44
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=N1	REAL250004741833	0	31	-1.0	-48.28	282.56	0.91	-47.37
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)N=CO1	REAL250004741834	0	33	-1.0	-54.81	303.81	-2.39	-57.20
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741835	0	33	-1.0	-48.22	284.03	0.44	-47.78
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCSCC2)C=N1	REAL250004741836	0	32	-1.0	-46.84	291.03	0.85	-45.99
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004741837	0	34	-1.0	-59.04	310.94	-0.01	-59.05
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004741838	0	40	-1.0	-48.93	330.13	2.46	-46.47
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C(C)(C)C	REAL250004741839	0	36	-1.0	-47.41	295.91	0.81	-46.60
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741840	0	40	-1.0	-50.24	331.70	2.53	-47.71
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741841	0	31	-1.0	-52.05	275.89	-0.89	-52.94
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)C=N1	REAL250004741842	0	33	-1.0	-53.89	287.61	-0.98	-54.87
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741843	0	33	-1.0	-49.01	289.61	0.64	-48.37
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)N=NN1C	REAL250004741844	0	30	-1.0	-55.01	282.11	-2.36	-57.37
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1=CC=CS1	REAL250004741845	0	31	-1.0	-48.98	298.38	1.29	-47.69
CN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)C=N1	REAL250004741846	0	36	-1.0	-48.50	306.18	1.03	-47.47
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=N1	REAL250004741847	0	29	-1.0	-48.77	264.94	0.37	-48.40
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1=CSC=C1	REAL250004741848	0	31	-1.0	-48.75	297.46	1.11	-47.64
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)N=CO1	REAL250004741849	0	30	-1.0	-54.28	283.81	-3.02	-57.30
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CCCCC2)C=N1	REAL250004741850	0	38	-1.0	-50.20	326.56	2.47	-47.73
CSCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741851	0	34	-1.0	-47.49	317.18	1.37	-46.12
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)C=N1	REAL250004741852	0	32	-1.0	-48.60	283.66	-1.37	-49.97
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004741853	0	37	-1.0	-50.07	305.93	1.57	-48.50
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCCCCC2)C=N1	REAL250004741854	0	40	-1.0	-50.34	312.97	2.00	-48.34
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1=CC=CO1	REAL250004741855	0	31	-1.0	-51.78	290.30	0.75	-51.03
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004741856	0	31	-1.0	-49.77	294.90	1.71	-48.06
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=N1	REAL250004741857	0	31	-1.0	-48.99	277.35	0.65	-48.34
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741858	0	36	-1.0	-46.91	296.86	0.95	-45.96
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004741859	0	34	-1.0	-53.08	312.20	1.61	-51.47
CN1C=C(S(=O)(=O)[N-]C(=O)CCCC2CCCC2)C=N1	REAL250004741860	0	40	-1.0	-48.31	337.55	2.76	-45.55
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741861	0	30	-1.0	-49.55	278.28	-0.13	-49.68
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1CCCC1	REAL250004741862	0	37	-1.0	-49.55	310.88	1.75	-47.80
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C(F)=C1	REAL250004741863	0	31	-1.0	-56.43	293.04	1.73	-54.70
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004741864	0	31	-1.0	-51.19	282.51	0.56	-50.63
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741865	0	28	-1.0	-51.24	275.14	0.52	-50.72
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)S2)C=N1	REAL250004741866	0	26	-1.0	-45.38	279.90	0.47	-44.91
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004741867	0	31	-1.0	-53.81	289.32	0.38	-53.43
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)C=N1	REAL250004741868	0	34	-1.0	-48.46	299.18	1.43	-47.03
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741869	0	35	-1.0	-49.91	319.38	-0.04	-49.95
CN1C=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=N1	REAL250004741870	0	27	-1.0	-50.72	257.20	-1.55	-52.27
CN1C=C(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)C=N1	REAL250004741871	0	27	-1.0	-43.49	269.08	-0.26	-43.75
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1CC1	REAL250004741872	0	31	-1.0	-49.33	279.30	0.68	-48.65
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCCCCC2)C=N1	REAL250004741873	0	40	-1.0	-48.89	321.01	2.23	-46.66
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1=CN(C)N=C1	REAL250004741874	0	34	-1.0	-53.31	311.22	-0.10	-53.41
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)C=N1	REAL250004741875	0	31	-1.0	-49.35	291.59	0.32	-49.03
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741876	0	39	-1.0	-50.10	318.55	1.53	-48.57
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741877	0	30	-1.0	-55.41	278.96	-0.25	-55.66
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC1	REAL250004741878	0	34	-1.0	-51.35	293.19	0.88	-50.47
CN1C=C(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)C=N1	REAL250004741879	0	37	-1.0	-50.21	309.38	1.57	-48.64
CCOCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741880	0	31	-1.0	-46.44	284.97	-1.38	-47.82
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2CCOC2)C=N1	REAL250004741881	0	35	-1.0	-49.44	304.90	-0.64	-50.08
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(C#N)=CS2)C=N1	REAL250004741882	0	26	-1.0	-48.38	279.20	0.29	-48.09
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=N1	REAL250004741883	0	31	-1.0	-50.40	274.70	0.41	-49.99
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741884	0	31	-1.0	-48.12	285.26	0.69	-47.43
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004741885	0	34	-1.0	-48.92	313.52	1.30	-47.62
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004741886	0	31	-1.0	-53.54	295.11	-2.41	-55.95
CN1C=C(S(=O)(=O)[N-]C(=O)COC2CCOC2)C=N1	REAL250004741887	0	33	-1.0	-50.31	299.45	-1.63	-51.94
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)C=N1	REAL250004741888	0	35	-1.0	-51.54	305.26	1.79	-49.75
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)C=N1	REAL250004741889	0	28	-1.0	-44.42	269.43	0.04	-44.38
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004741890	0	34	-1.0	-51.67	303.85	1.32	-50.35
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741891	0	39	-1.0	-51.31	315.97	1.23	-50.08
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=N1	REAL250004741892	0	29	-1.0	-52.18	267.50	0.46	-51.72
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004741893	0	29	-1.0	-57.58	276.25	0.48	-57.10
CN1C=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=N1	REAL250004741894	0	29	-1.0	-51.99	268.62	0.58	-51.41
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCCCO2)C=N1	REAL250004741895	0	35	-1.0	-52.41	303.57	0.51	-51.90
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)C=N1	REAL250004741896	0	32	-1.0	-52.13	284.15	-1.26	-53.39
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)COC1	REAL250004741897	0	32	-1.0	-50.59	284.65	-1.51	-52.10
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741898	0	34	-1.0	-49.05	300.62	-0.94	-49.99
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741899	0	34	-1.0	-48.10	307.73	0.73	-47.37
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)C=N1	REAL250004741900	0	30	-1.0	-49.62	284.29	-0.22	-49.84
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)CC2)C=N1	REAL250004741901	0	40	-1.0	-49.64	325.60	2.01	-47.63
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741902	0	34	-1.0	-51.68	301.05	2.35	-49.33
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)C=N1	REAL250004741903	0	32	-1.0	-49.54	288.47	-2.86	-52.40
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004741904	0	32	-1.0	-45.82	302.43	-2.04	-47.86
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741905	0	30	-1.0	-49.47	278.34	-0.17	-49.64
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741906	0	34	-1.0	-49.86	293.63	1.22	-48.64
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C=N1	REAL250004741907	0	32	-1.0	-50.90	287.28	1.30	-49.60
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741908	0	36	-1.0	-48.65	300.04	1.13	-47.52
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)C=N1	REAL250004741909	0	27	-1.0	-45.64	268.48	-0.75	-46.39
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC1	REAL250004741910	0	37	-1.0	-52.04	317.07	1.71	-50.33
CCC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)CC	REAL250004741911	0	34	-1.0	-49.80	299.22	1.38	-48.42
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004741912	0	30	-1.0	-50.42	283.51	-0.16	-50.58
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004741913	0	37	-1.0	-48.75	313.08	1.85	-46.90
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004741914	0	35	-1.0	-51.21	304.76	1.83	-49.38
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004741915	0	34	-1.0	-51.17	293.72	1.04	-50.13
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCSC2)C=N1	REAL250004741916	0	29	-1.0	-44.97	272.29	0.19	-44.78
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)C=N1	REAL250004741917	0	30	-1.0	-52.69	284.85	-0.23	-52.92
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)C=N1	REAL250004741917	1	30	-1.0	-53.94	285.47	-0.61	-54.55
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004741918	0	31	-1.0	-49.53	275.92	0.46	-49.07
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004741919	0	31	-1.0	-54.10	291.02	0.30	-53.80
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741920	0	33	-1.0	-46.56	301.24	-0.11	-46.67
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741921	0	35	-1.0	-47.72	313.61	2.09	-45.63
CSC=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741922	0	26	-1.0	-49.45	265.10	-0.51	-49.96
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004741923	0	35	-1.0	-53.26	307.73	0.77	-52.49
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCCC1	REAL250004741924	0	37	-1.0	-49.50	304.61	2.18	-47.32
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC1	REAL250004741925	0	40	-1.0	-50.48	326.10	2.36	-48.12
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1F	REAL250004741926	0	31	-1.0	-57.51	291.94	1.69	-55.82
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741927	0	33	-1.0	-55.32	297.11	0.49	-54.83
CN1C=C(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)C=N1	REAL250004741928	0	35	-1.0	-48.37	307.61	2.61	-45.76
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=N1	REAL250004741929	0	31	-1.0	-49.60	276.57	0.58	-49.02
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)N=C1	REAL250004741930	0	30	-1.0	-55.81	284.37	-0.28	-56.09
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004741931	0	31	-1.0	-51.51	292.13	0.52	-50.99
CCCC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C(C)C	REAL250004741932	0	39	-1.0	-48.19	321.64	2.48	-45.71
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741933	0	35	-1.0	-53.10	311.68	2.31	-50.79
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741934	0	31	-1.0	-56.12	292.09	-1.06	-57.18
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741935	0	39	-1.0	-48.26	326.97	2.67	-45.59
CN1C=C(S(=O)(=O)[N-]C(=O)CC2(C)CCCCC2)C=N1	REAL250004741936	0	40	-1.0	-47.82	317.23	2.09	-45.73
CN1C=C(S(=O)(=O)[N-]C(=O)C2SCCS2)C=N1	REAL250004741937	0	27	-1.0	-51.29	274.30	0.32	-50.97
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741938	0	34	-1.0	-47.07	301.48	-1.03	-48.10
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C=N1	REAL250004741939	0	28	-1.0	-50.50	270.21	-0.30	-50.80
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741940	0	31	-1.0	-50.31	290.01	0.39	-49.92
COCCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004741941	0	35	-1.0	-50.71	316.02	-0.39	-51.10
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)N=N1	REAL250004741942	0	33	-1.0	-53.43	309.51	-1.22	-54.65
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741943	0	31	-1.0	-46.60	289.50	1.71	-44.89
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741944	0	31	-1.0	-50.91	290.79	0.25	-50.66
CN1C=C(S(=O)(=O)[N-]C(=O)COC2(C)CCC2)C=N1	REAL250004741945	0	35	-1.0	-52.08	306.64	0.73	-51.35
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)C=N1	REAL250004741946	0	32	-1.0	-52.38	283.69	-0.03	-52.41
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC1	REAL250004741947	0	32	-1.0	-52.28	285.72	1.18	-51.10
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)O2)C=N1	REAL250004741948	0	29	-1.0	-47.54	288.14	-4.29	-51.83
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741949	0	34	-1.0	-51.25	305.06	0.47	-50.78
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=N1	REAL250004741950	0	31	-1.0	-49.61	276.56	0.58	-49.03
CN1C=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)C=N1	REAL250004741951	0	35	-1.0	-51.83	298.06	1.39	-50.44
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCCS2)C=N1	REAL250004741952	0	32	-1.0	-51.63	292.47	0.87	-50.76
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=N1	REAL250004741953	0	29	-1.0	-46.14	266.60	-2.30	-48.44
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741954	0	34	-1.0	-50.44	293.25	1.07	-49.37
COCCCOCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741955	0	35	-1.0	-52.15	319.20	-1.20	-53.35
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC1=O	REAL250004741956	0	36	-1.0	-48.54	313.97	0.90	-47.64
CN1C=C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)C=N1	REAL250004741957	0	34	-1.0	-51.46	298.32	0.06	-51.40
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741958	0	37	-1.0	-48.32	323.28	-0.29	-48.61
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=CC(=O)N1	REAL250004741959	0	31	-1.0	-55.81	293.24	-1.53	-57.34
CN1C=C(S(=O)(=O)[N-]C(=O)CCCC(F)(F)F)C=N1	REAL250004741960	0	30	-1.0	-48.50	290.58	0.51	-47.99
CCCC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)CCC	REAL250004741961	0	40	-1.0	-50.01	342.22	2.93	-47.08
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741962	0	36	-1.0	-49.70	313.26	0.72	-48.98
CSC(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741963	0	34	-1.0	-49.73	311.92	1.12	-48.61
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741964	0	32	-1.0	-48.22	299.72	1.43	-46.79
COCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004741965	0	32	-1.0	-53.29	290.52	-0.21	-53.50
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C(C)=N1	REAL250004741966	0	32	-1.0	-45.63	295.29	-0.42	-46.05
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)OC=N1	REAL250004741967	0	27	-1.0	-49.98	262.17	-3.81	-53.79
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004741968	0	30	-1.0	-50.75	284.17	-3.08	-53.83
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741969	0	34	-1.0	-52.95	311.10	-0.02	-52.97
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl)C=N1	REAL250004741970	0	24	-1.0	-42.58	261.27	-0.26	-42.84
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CN=C2)C=N1	REAL250004741971	0	33	-1.0	-48.54	305.69	0.59	-47.95
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC(C)(C)C2)C=N1	REAL250004741972	0	40	-1.0	-50.26	325.60	2.00	-48.26
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741973	0	32	-1.0	-45.89	299.50	-3.43	-49.32
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)=C1CCCC1	REAL250004741974	0	35	-1.0	-52.74	301.94	1.93	-50.81
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=C2)C=N1	REAL250004741975	0	33	-1.0	-47.70	305.73	0.60	-47.10
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)C=N1	REAL250004741976	0	33	-1.0	-51.61	305.04	0.60	-51.01
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741977	0	30	-1.0	-47.38	290.76	-0.84	-48.22
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741978	0	39	-1.0	-49.15	316.29	1.57	-47.58
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCO1	REAL250004741979	0	35	-1.0	-49.34	303.86	-0.53	-49.87
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004741980	0	34	-1.0	-49.67	294.05	1.08	-48.59
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)C=N1	REAL250004741981	0	28	-1.0	-48.41	274.50	-0.43	-48.84
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C=N1	REAL250004741982	0	26	-1.0	-45.26	256.99	-1.01	-46.27
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741983	0	36	-1.0	-50.58	300.03	0.74	-49.84
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)C=N1	REAL250004741984	0	33	-1.0	-52.42	295.94	-0.83	-53.25
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C=N1	REAL250004741985	0	30	-1.0	-50.99	274.15	-1.22	-52.21
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004741986	0	31	-1.0	-48.36	292.51	0.30	-48.06
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741987	0	32	-1.0	-50.62	300.05	1.60	-49.02
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)C=N1	REAL250004741988	0	32	-1.0	-46.81	283.03	-1.64	-48.45
CN1C=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C=N1	REAL250004741989	0	32	-1.0	-49.74	283.08	1.02	-48.72
CN1C=C(S(=O)(=O)[N-]C(=O)CN2CCOCC2)C=N1	REAL250004741990	0	34	-1.0	-48.39	295.94	-3.43	-51.82
COC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC1	REAL250004741991	0	32	-1.0	-49.58	284.06	-1.19	-50.77
CN1C=C(S(=O)(=O)[N-]C(=O)C2=COC(C(N)=O)=C2)C=N1	REAL250004741992	0	29	-1.0	-54.09	287.97	-4.30	-58.39
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741993	0	28	-1.0	-46.72	267.82	-3.72	-50.44
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCCCCC2)C=N1	REAL250004741994	0	40	-1.0	-47.35	307.36	2.48	-44.87
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741995	0	27	-1.0	-45.23	269.17	-0.86	-46.09
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=NN1C	REAL250004741996	0	34	-1.0	-59.56	312.30	-0.15	-59.71
CN1C=C(S(=O)(=O)[N-]C(=O)C2COCCN2C)C=N1	REAL250004741997	0	34	-1.0	-48.75	296.13	-3.73	-52.48
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)C=N1	REAL250004741998	0	35	-1.0	-52.55	297.71	-0.74	-53.29
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004741999	0	35	-1.0	-49.70	321.22	2.21	-47.49
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004742000	0	40	-1.0	-50.45	326.77	2.16	-48.29
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)C=N1	REAL250004742001	0	37	-1.0	-49.75	313.68	1.62	-48.13
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=N1	REAL250004742002	0	34	-1.0	-51.37	314.51	0.28	-51.09
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742003	0	34	-1.0	-49.60	304.16	-0.81	-50.41
C[C@H](C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1=CC=CC=C1	REAL250004742004	0	34	-1.0	-50.22	306.38	2.09	-48.13
C[C@@H](C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1=CC=CC=C1	REAL250004742005	0	34	-1.0	-50.14	306.38	2.10	-48.04
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742006	0	36	-1.0	-48.79	302.20	1.07	-47.72
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742007	0	37	-1.0	-49.82	326.75	0.13	-49.69
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)N2C)C=N1	REAL250004742008	0	32	-1.0	-49.52	288.99	-1.41	-50.93
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC1	REAL250004742009	0	35	-1.0	-50.26	306.80	1.51	-48.75
COC1(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC1	REAL250004742010	0	35	-1.0	-51.84	302.67	-0.49	-52.33
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742011	0	35	-1.0	-51.63	295.82	0.24	-51.39
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742012	0	29	-1.0	-49.55	278.23	0.65	-48.90
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)C=N1	REAL250004742013	0	33	-1.0	-51.61	305.04	0.60	-51.01
CN1C=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=N1	REAL250004742014	0	31	-1.0	-48.40	280.65	0.59	-47.81
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=N2)C=N1	REAL250004742015	0	32	-1.0	-49.46	300.02	0.39	-49.07
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742016	0	33	-1.0	-48.03	285.91	0.62	-47.41
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)C=N1	REAL250004742017	0	37	-1.0	-50.24	304.98	1.46	-48.78
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=N1	REAL250004742018	0	34	-1.0	-52.23	313.81	0.22	-52.01
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=N1	REAL250004742019	0	34	-1.0	-51.92	311.65	0.03	-51.89
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)C=N1	REAL250004742020	0	30	-1.0	-52.79	284.51	-0.03	-52.82
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004742021	0	32	-1.0	-49.19	296.27	-1.70	-50.89
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=CO1	REAL250004742022	0	28	-1.0	-52.74	271.73	-0.31	-53.05
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C=N1	REAL250004742023	0	28	-1.0	-55.85	268.52	-1.98	-57.83
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004742024	0	40	-1.0	-49.33	330.68	2.39	-46.94
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742025	0	37	-1.0	-50.07	312.64	1.75	-48.32
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=NN1C	REAL250004742026	0	32	-1.0	-56.74	294.67	-3.04	-59.78
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CO1	REAL250004742027	0	32	-1.0	-46.62	284.36	-1.33	-47.95
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742028	0	30	-1.0	-46.63	271.94	-0.02	-46.65
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742029	0	31	-1.0	-47.51	287.82	-0.03	-47.54
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)C=N1	REAL250004742030	0	35	-1.0	-52.42	298.08	1.77	-50.65
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C=N1	REAL250004742031	0	28	-1.0	-50.09	270.20	-0.48	-50.57
CN1C=C(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)C=N1	REAL250004742032	0	30	-1.0	-48.28	285.66	-1.68	-49.96
COC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C(C)C	REAL250004742033	0	34	-1.0	-50.90	295.86	0.39	-50.51
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCN(C)C2=O)C=N1	REAL250004742034	0	32	-1.0	-53.77	292.12	-1.54	-55.31
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)C=N1	REAL250004742035	0	37	-1.0	-50.70	308.18	1.46	-49.24
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)C=N1	REAL250004742036	0	32	-1.0	-45.59	289.68	-3.35	-48.94
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=CC=NN2C)C=N1	REAL250004742037	0	34	-1.0	-47.48	311.12	-0.09	-47.57
CN1C=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)C=N1	REAL250004742038	0	31	-1.0	-48.27	279.92	0.49	-47.78
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=CO1	REAL250004742039	0	30	-1.0	-53.59	287.81	-3.11	-56.70
CN1C=C(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)C=N1	REAL250004742040	0	35	-1.0	-50.55	301.60	1.74	-48.81
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742041	0	32	-1.0	-56.86	295.53	0.04	-56.82
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742042	0	37	-1.0	-49.24	306.94	1.61	-47.63
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1=CC=CC=C1	REAL250004742043	0	34	-1.0	-50.28	306.38	2.08	-48.20
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C=N1	REAL250004742044	0	26	-1.0	-50.14	257.92	-1.12	-51.26
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004742045	0	33	-1.0	-57.08	306.03	0.34	-56.74
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)C=N1	REAL250004742046	0	31	-1.0	-47.02	279.86	0.54	-46.48
CN1C=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C=N1	REAL250004742047	0	28	-1.0	-48.08	262.64	-0.10	-48.18
CCOCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004742048	0	35	-1.0	-53.28	312.37	0.77	-52.51
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004742049	0	35	-1.0	-50.76	297.86	0.88	-49.88
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742050	0	40	-1.0	-48.98	319.61	2.17	-46.81
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742051	0	39	-1.0	-50.79	321.53	1.51	-49.28
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)C=N1	REAL250004742052	0	28	-1.0	-49.20	272.59	0.26	-48.94
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742053	0	36	-1.0	-48.89	311.11	1.42	-47.47
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)C=N1	REAL250004742054	0	27	-1.0	-43.81	261.03	-2.28	-46.09
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCOCC2)C=N1	REAL250004742055	0	35	-1.0	-48.21	294.20	-0.75	-48.96
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742056	0	34	-1.0	-51.14	292.01	-0.14	-51.28
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)C=N1	REAL250004742057	0	24	-1.0	-51.27	253.52	-2.09	-53.36
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=C(C#N)O1	REAL250004742058	0	29	-1.0	-43.75	290.09	0.23	-43.52
CN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C=N1	REAL250004742059	0	31	-1.0	-41.13	281.93	0.08	-41.05
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742060	0	34	-1.0	-52.61	294.43	-0.24	-52.85
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)C2)C=N1	REAL250004742061	0	31	-1.0	-49.49	285.36	0.63	-48.86
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)[NH+](C)C	REAL250004742062	0	39	0.0	-40.38	310.45	1.17	-39.21
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)N(C)C	REAL250004742062	1	38	-1.0	-47.30	311.45	-1.05	-48.35
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=CO1	REAL250004742063	0	31	-1.0	-52.17	289.31	0.45	-51.72
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCCOC2)C=N1	REAL250004742064	0	35	-1.0	-50.10	300.28	-0.52	-50.62
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=CN=CC=N2)C=N1	REAL250004742065	0	32	-1.0	-50.15	299.82	-1.27	-51.42
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=CN1C	REAL250004742066	0	32	-1.0	-58.08	291.45	0.95	-57.13
CC1COCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742067	0	35	-1.0	-49.16	299.24	-0.73	-49.89
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=NS1	REAL250004742068	0	27	-1.0	-53.90	274.02	-0.87	-54.77
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=CO1	REAL250004742069	0	34	-1.0	-52.87	309.30	1.08	-51.79
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004742070	0	33	-1.0	-50.24	304.99	0.59	-49.65
CN1C=C(S(=O)(=O)[N-]C(=O)C2=COC(C3CC3)=N2)C=N1	REAL250004742071	0	31	-1.0	-53.97	297.79	-2.30	-56.27
CSC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC1	REAL250004742072	0	32	-1.0	-48.90	297.90	1.01	-47.89
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004742073	0	30	-1.0	-47.26	295.22	-0.46	-47.72
CN1C=C(S(=O)(=O)[N-]C(=O)CCOCC(F)F)C=N1	REAL250004742074	0	31	-1.0	-49.07	297.99	-1.06	-50.13
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742075	0	36	-1.0	-46.30	316.28	0.91	-45.39
CN1C=C(S(=O)(=O)[N-]C(=O)CCC(F)F)C=N1	REAL250004742076	0	27	-1.0	-47.29	263.61	-0.38	-47.67
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742077	0	31	-1.0	-51.62	280.86	0.65	-50.97
CN1C=C(S(=O)(=O)[N-]C(=O)CC2OCCCO2)C=N1	REAL250004742078	0	33	-1.0	-50.61	294.77	-1.00	-51.61
CN1C=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)C=N1	REAL250004742079	0	30	-1.0	-51.16	276.58	-1.91	-53.07
COC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1CC1	REAL250004742080	0	32	-1.0	-50.99	294.56	0.22	-50.77
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=CC=N1	REAL250004742081	0	30	-1.0	-49.10	283.85	-0.19	-49.29
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)C=N1	REAL250004742082	0	30	-1.0	-45.26	279.50	-0.04	-45.30
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C#N)N(C)N=C2)C=N1	REAL250004742083	0	29	-1.0	-50.30	289.82	-1.23	-51.53
COC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCCC1	REAL250004742084	0	35	-1.0	-49.91	299.10	-0.61	-50.52
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004742085	0	33	-1.0	-57.04	308.15	1.79	-55.25
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742086	0	37	-1.0	-51.77	315.19	0.58	-51.19
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004742087	0	30	-1.0	-48.61	289.95	-4.30	-52.91
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)C=N1	REAL250004742088	0	32	-1.0	-48.75	283.97	-1.29	-50.04
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(Cl)OC=C2)C=N1	REAL250004742089	0	25	-1.0	-50.78	264.50	-0.55	-51.33
CSC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004742090	0	29	-1.0	-48.52	283.86	0.54	-47.98
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742091	0	36	-1.0	-48.31	308.24	1.30	-47.01
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C3CCCC3=CO2)C=N1	REAL250004742092	0	32	-1.0	-55.62	294.90	0.79	-54.83
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742093	0	35	-1.0	-49.69	300.98	-0.64	-50.33
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2C)C=N1	REAL250004742094	0	32	-1.0	-50.41	293.82	-1.07	-51.48
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)C=N1	REAL250004742095	0	34	-1.0	-49.64	291.14	0.80	-48.84
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=CS1	REAL250004742096	0	28	-1.0	-52.42	280.11	0.64	-51.78
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1C	REAL250004742097	0	31	-1.0	-53.21	287.58	0.19	-53.02
CN1C=C(S(=O)(=O)[N-]C(=O)COC(F)F)C=N1	REAL250004742098	0	25	-1.0	-48.86	253.77	-1.68	-50.54
COCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC1	REAL250004742099	0	35	-1.0	-53.33	306.51	0.04	-53.29
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=CO1	REAL250004742100	0	33	-1.0	-53.11	309.30	-2.35	-55.46
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)C=N1	REAL250004742101	0	27	-1.0	-51.23	265.83	-3.00	-54.23
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742102	0	31	-1.0	-54.41	293.37	0.28	-54.13
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)OC=C1	REAL250004742103	0	34	-1.0	-54.25	308.30	0.88	-53.37
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742104	0	34	-1.0	-47.07	309.66	0.81	-46.26
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)C=N1	REAL250004742105	0	35	-1.0	-49.37	299.85	1.36	-48.01
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=CS1	REAL250004742106	0	28	-1.0	-51.33	276.38	0.62	-50.71
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=NN(C)N=C2)C=N1	REAL250004742107	0	33	-1.0	-50.18	307.72	-1.47	-51.65
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)C=N1	REAL250004742108	0	35	-1.0	-48.80	302.86	1.96	-46.84
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=CN=CN=C2)C=N1	REAL250004742109	0	32	-1.0	-46.81	300.49	0.38	-46.43
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742110	0	31	-1.0	-50.33	282.75	0.80	-49.53
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C=N1	REAL250004742111	0	25	-1.0	-48.27	252.96	-0.48	-48.75
CN1C=C(S(=O)(=O)[N-]C(=O)CCCC(=O)C2CC2)C=N1	REAL250004742112	0	36	-1.0	-56.51	326.76	1.64	-54.87
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)C=N1	REAL250004742113	0	37	-1.0	-50.75	308.51	1.47	-49.28
CN1C=C(S(=O)(=O)[N-]C(=O)CSC(F)F)C=N1	REAL250004742114	0	25	-1.0	-47.40	265.66	-0.58	-47.98
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742115	0	37	-1.0	-50.47	321.66	2.10	-48.37
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1C	REAL250004742116	0	40	-1.0	-50.06	322.63	1.99	-48.07
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742117	0	33	-1.0	-50.45	296.94	-0.80	-51.25
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742118	0	36	-1.0	-48.24	311.51	1.41	-46.83
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742119	0	40	-1.0	-51.17	336.10	2.53	-48.64
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CSC(C#N)=C2)C=N1	REAL250004742120	0	26	-1.0	-47.94	278.87	0.37	-47.57
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)C=N1	REAL250004742121	0	24	-1.0	-53.32	252.07	-1.68	-55.00
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742122	0	37	-1.0	-50.93	313.35	1.78	-49.15
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742123	0	30	-1.0	-53.19	290.03	0.17	-53.02
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742124	0	31	-1.0	-49.97	280.61	0.65	-49.32
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)C=N1	REAL250004742125	0	33	-1.0	-49.52	299.16	-0.74	-50.26
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NN3CCCC3=C2)C=N1	REAL250004742126	0	32	-1.0	-61.76	294.77	-0.53	-62.29
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742127	0	37	-1.0	-50.66	306.28	1.81	-48.85
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=C(C#N)N1	REAL250004742128	0	30	-1.0	-48.93	292.57	-0.39	-49.32
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C3CCCN3N=C2)C=N1	REAL250004742129	0	32	-1.0	-55.44	295.21	-0.55	-55.99
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742130	0	31	-1.0	-48.71	278.64	0.17	-48.54
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F)C=N1	REAL250004742131	0	33	-1.0	-55.20	292.91	0.39	-54.81
CN1C=C(S(=O)(=O)[N-]C(=O)CSC2CC2)C=N1	REAL250004742132	0	29	-1.0	-49.33	284.56	0.72	-48.61
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004742133	0	34	-1.0	-53.75	313.68	0.06	-53.69
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=NN1C	REAL250004742134	0	34	-1.0	-52.34	309.73	-0.24	-52.58
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C=N1	REAL250004742135	0	32	-1.0	-50.61	293.64	1.61	-49.00
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004742136	0	30	-1.0	-51.42	287.64	-2.16	-53.58
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742137	0	33	-1.0	-55.72	305.11	-4.45	-60.17
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742138	0	34	-1.0	-49.44	299.03	0.87	-48.57
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742139	0	31	-1.0	-49.61	277.27	0.81	-48.80
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C(C)(F)F	REAL250004742140	0	30	-1.0	-53.75	277.54	0.02	-53.73
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742141	0	30	-1.0	-43.80	282.85	-1.43	-45.23
CN1C=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=N1	REAL250004742142	0	28	-1.0	-51.74	271.80	-0.14	-51.88
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004742143	0	33	-1.0	-51.95	306.23	-1.57	-53.52
CN1C=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)C=N1	REAL250004742144	0	32	-1.0	-49.43	290.17	1.28	-48.15
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2CC3)C=N1	REAL250004742145	0	38	-1.0	-50.48	307.78	1.97	-48.51
CN1C=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)C=N1	REAL250004742146	0	29	-1.0	-56.69	277.44	0.21	-56.48
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004742147	0	28	-1.0	-51.36	279.90	0.57	-50.79
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742148	0	34	-1.0	-50.00	305.05	0.29	-49.71
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004742149	0	28	-1.0	-59.33	270.94	-1.37	-60.70
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)OC=N2)C=N1	REAL250004742150	0	31	-1.0	-55.87	294.11	-2.23	-58.10
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(F)C=CS2)C=N1	REAL250004742151	0	25	-1.0	-55.01	263.36	-0.04	-55.05
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742152	0	37	-1.0	-49.12	316.91	-0.48	-49.60
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742153	0	34	-1.0	-50.19	304.24	1.58	-48.61
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)C=N1	REAL250004742154	0	24	-1.0	-49.46	253.23	-1.96	-51.42
COC(C)(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1CC1	REAL250004742155	0	35	-1.0	-47.93	301.56	0.38	-47.55
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C(C)O1	REAL250004742156	0	30	-1.0	-54.29	285.89	-3.03	-57.32
CN1C=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)C=N1	REAL250004742157	0	34	-1.0	-48.31	304.06	1.69	-46.62
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=NC=CC=N2)C=N1	REAL250004742158	0	32	-1.0	-53.30	300.83	-0.43	-53.73
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)N=N1	REAL250004742159	0	33	-1.0	-53.60	306.81	-1.46	-55.06
CN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)C=N1	REAL250004742160	0	37	-1.0	-46.73	306.34	1.72	-45.01
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004742161	0	33	-1.0	-50.41	305.66	-2.31	-52.72
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)N=CO2)C=N1	REAL250004742162	0	31	-1.0	-51.81	293.76	-2.17	-53.98
CN1C=C(S(=O)(=O)[N-]C(=O)C2(F)CCCCC2)C=N1	REAL250004742163	0	34	-1.0	-49.21	296.38	1.08	-48.13
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=N2)C=N1	REAL250004742164	0	28	-1.0	-53.48	283.91	-0.63	-54.11
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCSC2)C=N1	REAL250004742165	0	32	-1.0	-47.02	291.42	0.85	-46.17
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NN3CCOC3=C2)C=N1	REAL250004742166	0	30	-1.0	-56.78	285.75	-3.44	-60.22
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742167	0	31	-1.0	-48.81	279.72	0.75	-48.06
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)C=N1	REAL250004742168	0	27	-1.0	-54.14	266.44	-2.85	-56.99
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C2CC2)C=N1	REAL250004742169	0	31	-1.0	-48.31	295.31	0.50	-47.81
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)C=N1	REAL250004742170	0	28	-1.0	-51.24	266.20	0.48	-50.76
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=N1	REAL250004742171	0	33	-1.0	-50.10	305.91	0.39	-49.71
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742172	0	32	-1.0	-48.14	293.34	0.86	-47.28
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742173	0	37	-1.0	-51.52	317.78	-0.66	-52.18
CN1C=C(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)C=N1	REAL250004742174	0	29	-1.0	-47.02	269.64	-2.11	-49.13
CN1C=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)C=N1	REAL250004742175	0	31	-1.0	-48.51	288.94	0.69	-47.82
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=CN1C	REAL250004742176	0	35	-1.0	-58.80	312.94	1.67	-57.13
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)C=N1	REAL250004742177	0	34	-1.0	-50.29	293.41	1.03	-49.26
CN1C=C(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)C=N1	REAL250004742178	0	37	-1.0	-48.09	307.15	1.67	-46.42
CN1C=C(S(=O)(=O)[N-]C(=O)CCCCCC#N)C=N1	REAL250004742179	0	34	-1.0	-53.40	314.80	1.43	-51.97
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004742180	0	35	-1.0	-51.89	311.47	-0.19	-52.08
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC3CCC2O3)C=N1	REAL250004742181	0	36	-1.0	-49.14	308.06	-0.21	-49.35
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CCC2)C=N1	REAL250004742182	0	38	-1.0	-49.33	314.02	2.49	-46.84
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC(C)(C)CC2)C=N1	REAL250004742183	0	38	-1.0	-51.99	318.77	2.13	-49.86
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004742184	0	35	-1.0	-51.71	303.67	1.80	-49.91
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)N=N1	REAL250004742185	0	29	-1.0	-54.50	279.60	-1.42	-55.92
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)C=N1	REAL250004742186	0	33	-1.0	-54.16	287.63	-0.99	-55.15
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742187	0	39	-1.0	-47.97	333.01	2.20	-45.77
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)C=N1	REAL250004742188	0	35	-1.0	-49.50	297.10	-0.50	-50.00
CN1C=C(S(=O)(=O)[N-]C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)C=N1	REAL250004742189	0	34	-1.0	-59.50	294.35	1.96	-57.54
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1CCC1	REAL250004742190	0	34	-1.0	-49.28	296.30	1.23	-48.05
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742191	0	33	-1.0	-46.84	294.53	1.35	-45.49
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742192	0	37	-1.0	-51.86	315.13	0.71	-51.15
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C(C)(C)C)C2)C=N1	REAL250004742193	0	40	-1.0	-50.89	329.46	2.09	-48.80
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742194	0	31	-1.0	-59.66	289.39	-0.69	-60.35
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742195	0	39	-1.0	-49.55	324.31	1.86	-47.69
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)CC2)C=N1	REAL250004742196	0	36	-1.0	-45.94	307.48	0.56	-45.38
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)N(C)N=C1	REAL250004742197	0	31	-1.0	-47.80	284.39	-0.19	-47.99
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742198	0	37	-1.0	-47.45	314.24	-0.32	-47.77
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC(F)CC2)C=N1	REAL250004742199	0	34	-1.0	-52.53	296.40	1.15	-51.38
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004742200	0	33	-1.0	-56.64	305.19	0.49	-56.15
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)N=C1C	REAL250004742201	0	33	-1.0	-57.11	302.26	0.25	-56.86
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC(F)(F)C2)C=N1	REAL250004742202	0	31	-1.0	-47.47	290.51	0.82	-46.65
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCCC1	REAL250004742203	0	38	-1.0	-50.13	321.84	2.59	-47.54
COC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=NN1C	REAL250004742204	0	32	-1.0	-53.91	303.73	-2.04	-55.95
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C=N1	REAL250004742205	0	27	-1.0	-44.33	268.92	-0.28	-44.61
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)C=N1	REAL250004742206	0	33	-1.0	-50.46	286.17	1.33	-49.13
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=CN1	REAL250004742207	0	35	-1.0	-57.62	314.56	0.83	-56.79
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742208	0	37	-1.0	-50.25	322.29	0.80	-49.45
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)C=N1	REAL250004742209	0	35	-1.0	-49.42	298.75	1.77	-47.65
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=N1	REAL250004742210	0	29	-1.0	-50.83	272.41	0.83	-50.00
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742211	0	31	-1.0	-49.11	288.26	1.69	-47.42
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)C=N1	REAL250004742212	0	28	-1.0	-48.97	270.57	0.22	-48.75
CC(CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)N1C=CC=N1	REAL250004742213	0	34	-1.0	-47.87	306.40	0.02	-47.85
CN1C=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)C=N1	REAL250004742214	0	29	-1.0	-50.19	274.93	0.66	-49.53
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742215	0	37	-1.0	-49.03	307.77	1.68	-47.35
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC(F)C2)C=N1	REAL250004742216	0	34	-1.0	-49.51	298.00	1.21	-48.30
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)Cl)C=N1	REAL250004742217	0	28	-1.0	-46.31	280.64	0.54	-45.77
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C=N1	REAL250004742218	0	28	-1.0	-54.21	264.36	0.14	-54.07
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742219	0	34	-1.0	-48.33	294.98	0.73	-47.60
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004742220	0	38	-1.0	-49.83	321.10	2.18	-47.65
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)C=N1	REAL250004742221	0	35	-1.0	-49.81	305.04	1.72	-48.09
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004742222	0	31	-1.0	-56.36	292.66	-1.60	-57.96
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004742223	0	31	-1.0	-59.73	292.24	-0.51	-60.24
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)C=N1	REAL250004742224	0	35	-1.0	-50.27	309.01	1.87	-48.40
COC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004742225	0	29	-1.0	-48.55	270.30	-1.46	-50.01
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C=N1	REAL250004742226	0	30	-1.0	-46.78	276.49	-0.41	-47.19
COCC1(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004742227	0	35	-1.0	-49.08	313.15	-0.32	-49.40
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004742228	0	31	-1.0	-57.83	291.49	-0.67	-58.50
CN1C=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)C=N1	REAL250004742229	0	31	-1.0	-45.55	279.98	0.48	-45.07
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)N=N1	REAL250004742230	0	31	-1.0	-53.56	300.81	-1.43	-54.99
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)(C)C)C=N1	REAL250004742231	0	40	-1.0	-50.51	339.35	2.52	-47.99
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004742232	0	29	-1.0	-50.00	282.49	-0.66	-50.66
CN1C=C(S(=O)(=O)[N-]C(=O)CCCCC#N)C=N1	REAL250004742233	0	31	-1.0	-49.22	293.30	0.65	-48.57
CN1C=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C=N1	REAL250004742234	0	28	-1.0	-46.17	264.38	0.12	-46.05
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742235	0	32	-1.0	-52.06	296.54	1.17	-50.89
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004742236	0	37	-1.0	-49.48	312.45	1.74	-47.74
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=CN1	REAL250004742237	0	35	-1.0	-57.89	313.15	0.64	-57.25
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)C=N1	REAL250004742238	0	35	-1.0	-50.99	309.63	2.11	-48.88
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)C=N1	REAL250004742239	0	36	-1.0	-50.34	302.74	1.87	-48.47
CC(CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)N1C=CN=C1	REAL250004742240	0	34	-1.0	-44.67	307.02	1.52	-43.15
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004742241	0	34	-1.0	-58.04	313.02	0.20	-57.84
CN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C=N1	REAL250004742242	0	30	-1.0	-51.52	276.23	-1.44	-52.96
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC2C2CCCC2)C=N1	REAL250004742243	0	38	-1.0	-51.21	326.53	2.65	-48.56
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742244	0	36	-1.0	-50.07	305.60	1.03	-49.04
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC2COC3(C)C)C=N1	REAL250004742245	0	36	-1.0	-48.32	314.46	-0.23	-48.55
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C(C)(C)C	REAL250004742246	0	37	-1.0	-50.58	313.46	1.54	-49.04
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)N=N2)C=N1	REAL250004742247	0	31	-1.0	-57.47	300.11	-1.36	-58.83
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)C=N1	REAL250004742248	0	32	-1.0	-50.13	282.72	1.18	-48.95
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1=CC=CO1	REAL250004742249	0	32	-1.0	-50.02	298.95	0.95	-49.07
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)C=N1	REAL250004742250	0	35	-1.0	-50.74	298.13	1.71	-49.03
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(CF)C=C2)C=N1	REAL250004742251	0	31	-1.0	-52.70	295.06	1.80	-50.90
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2CC2(F)F)C=N1	REAL250004742252	0	31	-1.0	-49.56	294.61	1.06	-48.50
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)OC=C1	REAL250004742253	0	31	-1.0	-51.18	290.76	0.34	-50.84
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCN23)C=N1	REAL250004742254	0	32	-1.0	-55.66	294.88	0.36	-55.30
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742255	0	36	-1.0	-47.48	316.19	1.41	-46.07
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C(N)=N1	REAL250004742256	0	31	-1.0	-45.52	288.82	-1.93	-47.45
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742257	0	34	-1.0	-49.02	308.49	0.97	-48.05
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)C=N1	REAL250004742258	0	34	-1.0	-50.78	292.88	0.83	-49.95
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742259	0	35	-1.0	-53.38	299.87	0.84	-52.54
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=N2)C=N1	REAL250004742260	0	31	-1.0	-54.05	296.26	-1.32	-55.37
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C(C)(F)F)CC2)C=N1	REAL250004742261	0	31	-1.0	-47.30	291.88	0.75	-46.55
CN1C=C(S(=O)(=O)[N-]C(=O)COCC(F)F)C=N1	REAL250004742262	0	28	-1.0	-56.05	277.04	-0.77	-56.82
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742263	0	31	-1.0	-50.22	285.62	0.73	-49.49
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004742264	0	38	-1.0	-50.01	320.71	1.98	-48.03
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)C=N1	REAL250004742265	0	27	-1.0	-59.50	267.48	-0.84	-60.34
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742266	0	28	-1.0	-52.74	268.68	-0.45	-53.19
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742267	0	32	-1.0	-48.56	296.41	-2.04	-50.60
CC(CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1=CC=CO1	REAL250004742268	0	34	-1.0	-47.75	308.28	1.06	-46.69
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742269	0	37	-1.0	-51.69	322.21	1.04	-50.65
COC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004742270	0	32	-1.0	-51.81	289.63	-1.17	-52.98
CCOC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1CC1	REAL250004742271	0	35	-1.0	-51.86	313.57	1.46	-50.40
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CS2)C=N1	REAL250004742272	0	29	-1.0	-51.20	289.65	1.15	-50.05
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=C2)C=N1	REAL250004742273	0	32	-1.0	-52.23	301.13	0.18	-52.05
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)C=N1	REAL250004742274	0	27	-1.0	-53.21	272.94	-1.26	-54.47
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)C=N1	REAL250004742275	0	27	-1.0	-47.90	261.83	-4.82	-52.72
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC3(CC3)C2)C=N1	REAL250004742276	0	38	-1.0	-50.08	323.04	2.42	-47.66
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742277	0	34	-1.0	-47.67	309.32	0.73	-46.94
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742278	0	31	-1.0	-49.05	290.32	1.10	-47.95
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742278	1	32	0.0	-46.36	293.75	1.62	-44.74
CCOC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC1	REAL250004742279	0	35	-1.0	-50.18	306.68	-0.39	-50.57
COC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1CCC1	REAL250004742280	0	35	-1.0	-50.76	308.51	0.89	-49.87
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C=N1	REAL250004742281	0	30	-1.0	-49.83	275.61	-1.24	-51.07
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C=N1	REAL250004742282	0	32	-1.0	-49.57	283.71	1.20	-48.37
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC3(CC3)CC2)C=N1	REAL250004742283	0	38	-1.0	-49.40	323.00	2.43	-46.97
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C=N1	REAL250004742284	0	32	-1.0	-49.51	288.53	1.26	-48.25
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=CN(C)N=N2)C=N1	REAL250004742285	0	33	-1.0	-54.67	307.64	-1.16	-55.83
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742286	0	31	-1.0	-52.06	291.44	-0.53	-52.59
CCOC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C(C)C	REAL250004742287	0	37	-1.0	-51.09	317.42	1.35	-49.74
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742288	0	34	-1.0	-46.37	295.24	-1.78	-48.15
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742289	0	27	-1.0	-46.62	263.56	-1.07	-47.69
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742290	0	30	-1.0	-46.82	285.05	-0.34	-47.16
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CO2)C=N1	REAL250004742291	0	32	-1.0	-49.81	301.83	1.18	-48.63
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742292	0	34	-1.0	-47.13	302.34	-2.27	-49.40
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)C=N1	REAL250004742293	0	28	-1.0	-53.02	267.95	-0.06	-53.08
CN1C=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2C)C=N1	REAL250004742294	0	30	-1.0	-47.40	280.81	-2.16	-49.56
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742295	0	33	-1.0	-47.53	304.92	0.25	-47.28
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)S1	REAL250004742296	0	31	-1.0	-51.89	297.00	1.37	-50.52
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)C=N1	REAL250004742297	0	35	-1.0	-52.11	299.02	1.69	-50.42
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCC2)C=N1	REAL250004742298	0	31	-1.0	-46.38	284.22	0.56	-45.82
CN1C=C(S(=O)(=O)[N-]C(=O)[C@]23CCC[C@H]2OCC3)C=N1	REAL250004742299	0	36	-1.0	-49.95	306.60	-0.34	-50.29
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742300	0	34	-1.0	-52.46	297.75	0.04	-52.42
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)C=N1	REAL250004742301	0	35	-1.0	-49.86	308.81	2.05	-47.81
CN1C=C(S(=O)(=O)[N-]C(=O)C2(F)CCOCC2)C=N1	REAL250004742302	0	32	-1.0	-47.85	287.69	-1.29	-49.14
CC1C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1C1CC1	REAL250004742303	0	35	-1.0	-49.93	307.18	2.16	-47.77
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)C=N1	REAL250004742304	0	35	-1.0	-51.28	303.08	1.63	-49.65
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC3CCC2C3)C=N1	REAL250004742305	0	38	-1.0	-52.78	310.46	1.74	-51.04
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742306	0	34	-1.0	-47.39	301.16	0.32	-47.07
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C=N1	REAL250004742307	0	26	-1.0	-54.31	257.96	-2.02	-56.33
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742308	0	31	-1.0	-61.94	290.43	-0.34	-62.28
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C(C)O1	REAL250004742309	0	35	-1.0	-47.49	305.72	-0.59	-48.08
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CC2C2CC23)C=N1	REAL250004742310	0	36	-1.0	-50.81	302.07	2.02	-48.79
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C(C)=N1	REAL250004742311	0	34	-1.0	-52.66	311.14	0.12	-52.54
COCC=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742312	0	29	-1.0	-51.07	276.39	-1.76	-52.83
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004742313	0	30	-1.0	-54.98	288.08	-0.21	-55.19
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742314	0	30	-1.0	-44.43	284.72	-0.19	-44.62
CN1C=C(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)C=N1	REAL250004742315	0	26	-1.0	-45.42	270.63	-0.62	-46.04
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742316	0	27	-1.0	-54.94	262.80	-1.23	-56.17
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742317	0	35	-1.0	-51.04	309.06	2.06	-48.98
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1C	REAL250004742318	0	34	-1.0	-52.49	308.85	0.01	-52.48
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)C=N1	REAL250004742319	0	36	-1.0	-54.61	305.13	0.68	-53.93
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)C=N1	REAL250004742320	0	26	-1.0	-52.73	260.75	-3.45	-56.18
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C3CC3)O2)C=N1	REAL250004742321	0	31	-1.0	-51.56	297.45	-1.66	-53.22
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004742322	0	30	-1.0	-51.48	286.87	-2.84	-54.32
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742323	0	40	-1.0	-51.80	325.77	2.12	-49.68
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=N2)C=N1	REAL250004742324	0	30	-1.0	-52.07	289.31	0.04	-52.03
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004742325	0	28	-1.0	-52.64	271.40	-0.44	-53.08
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)C=N1	REAL250004742326	0	32	-1.0	-62.85	288.44	-1.78	-64.63
CN1C=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)N2C)C=N1	REAL250004742327	0	31	-1.0	-50.14	286.80	-3.62	-53.76
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)NC=N1	REAL250004742328	0	28	-1.0	-50.29	266.21	-1.07	-51.36
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(=O)N(C)C=N2)C=N1	REAL250004742329	0	30	-1.0	-58.59	288.20	-0.63	-59.22
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742330	0	36	-1.0	-48.07	305.49	1.90	-46.17
CN1C=C(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)C=N1	REAL250004742331	0	33	-1.0	-52.30	304.90	2.32	-49.98
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)C=N1	REAL250004742332	0	35	-1.0	-48.94	297.63	1.62	-47.32
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1C	REAL250004742333	0	35	-1.0	-57.87	313.05	1.83	-56.04
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)(F)C2)C=N1	REAL250004742334	0	31	-1.0	-44.57	285.78	0.54	-44.03
CN1C=C(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)C=N1	REAL250004742335	0	32	-1.0	-48.69	290.60	-2.92	-51.61
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2=CSC=C2)C=N1	REAL250004742336	0	29	-1.0	-51.18	289.49	1.03	-50.15
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)C=N1	REAL250004742337	0	35	-1.0	-49.04	313.96	2.39	-46.65
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742338	0	34	-1.0	-46.40	291.30	0.87	-45.53
CN1C=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=N1	REAL250004742339	0	29	-1.0	-51.48	274.39	-0.29	-51.77
CC1COC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004742340	0	32	-1.0	-52.50	286.25	-0.22	-52.72
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCO[C@H]2C2CC2)C=N1	REAL250004742341	0	36	-1.0	-48.00	315.98	0.16	-47.84
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004742342	0	35	-1.0	-48.91	303.99	1.57	-47.34
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC=CCCC2)C=N1	REAL250004742343	0	38	-1.0	-48.85	308.98	2.02	-46.83
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CC2)C=N1	REAL250004742344	0	32	-1.0	-49.00	297.40	0.77	-48.23
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742345	0	30	-1.0	-45.13	284.87	-0.20	-45.33
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1CCCO1	REAL250004742346	0	35	-1.0	-50.20	297.81	0.45	-49.75
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)C=N1	REAL250004742347	0	35	-1.0	-50.64	299.64	1.81	-48.83
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C=N1	REAL250004742348	0	32	-1.0	-50.15	284.14	1.57	-48.58
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742349	0	31	-1.0	-55.81	295.22	0.02	-55.79
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742350	0	36	-1.0	-50.37	313.42	0.03	-50.34
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742351	0	35	-1.0	-50.18	301.77	1.51	-48.67
C#CCSCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742352	0	27	-1.0	-50.46	279.75	0.43	-50.03
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C=N1	REAL250004742353	0	26	-1.0	-59.04	258.55	-1.73	-60.77
CN1C=C(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)C=N1	REAL250004742354	0	31	-1.0	-51.22	285.91	0.30	-50.92
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742355	0	32	-1.0	-58.99	303.45	-3.01	-62.00
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742356	0	35	-1.0	-54.93	308.86	0.18	-54.75
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)N2C)C=N1	REAL250004742357	0	32	-1.0	-49.72	299.88	-0.37	-50.09
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)C=N1	REAL250004742358	0	27	-1.0	-48.13	264.44	-1.03	-49.16
CN1C=C(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)C=N1	REAL250004742359	0	29	-1.0	-46.89	280.39	-1.27	-48.16
CN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C=N1	REAL250004742360	0	32	-1.0	-52.07	285.42	1.15	-50.92
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004742361	0	32	-1.0	-59.73	303.93	1.51	-58.22
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)C=N1	REAL250004742362	0	35	-1.0	-49.19	301.42	1.76	-47.43
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC[C@@H]3C[C@@H]3CC2)C=N1	REAL250004742363	0	38	-1.0	-49.56	305.82	2.10	-47.46
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)C=N1	REAL250004742364	0	32	-1.0	-50.29	284.84	0.89	-49.40
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004742365	0	37	-1.0	-51.96	325.34	2.10	-49.86
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=NO1	REAL250004742366	0	30	-1.0	-55.77	285.62	-0.24	-56.01
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004742367	0	30	-1.0	-49.68	286.39	-0.25	-49.93
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742368	0	34	-1.0	-47.25	300.98	1.18	-46.07
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=NO1	REAL250004742369	0	33	-1.0	-51.04	307.76	0.48	-50.56
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742370	0	35	-1.0	-47.23	306.76	-0.51	-47.74
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=NC=N1	REAL250004742371	0	30	-1.0	-49.63	290.24	-2.66	-52.29
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004742372	0	30	-1.0	-52.62	290.08	-4.43	-57.05
CN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F)C=N1	REAL250004742373	0	33	-1.0	-45.13	292.62	0.64	-44.49
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)N2C)C=N1	REAL250004742374	0	32	-1.0	-49.42	289.23	-1.43	-50.85
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)C=N1	REAL250004742375	0	25	-1.0	-46.99	255.93	-1.01	-48.00
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCCC2F)C=N1	REAL250004742376	0	34	-1.0	-50.91	296.19	1.39	-49.52
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)C(C)(C)C2(C)C)C=N1	REAL250004742377	0	40	-1.0	-51.94	324.69	1.76	-50.18
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C(C)=C1	REAL250004742378	0	33	-1.0	-55.30	300.42	0.39	-54.91
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)C=N1	REAL250004742379	0	32	-1.0	-49.41	284.60	0.88	-48.53
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)COC1	REAL250004742380	0	35	-1.0	-49.33	299.59	-0.91	-50.24
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=C1C	REAL250004742381	0	33	-1.0	-56.83	301.66	0.27	-56.56
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=N1	REAL250004742382	0	32	-1.0	-51.46	305.81	0.07	-51.39
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004742383	0	40	-1.0	-50.72	325.82	2.07	-48.65
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)C=N1	REAL250004742384	0	30	-1.0	-60.76	285.49	-1.88	-62.64
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004742385	0	33	-1.0	-47.41	307.78	0.53	-46.88
CN1C=C(S(=O)(=O)[N-]C(=O)CC2C(C)(C)C2(C)C)C=N1	REAL250004742386	0	40	-1.0	-50.31	332.47	2.21	-48.10
C[C@@H](C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)N1C=NN=N1	REAL250004742387	0	29	-1.0	-41.31	275.74	-1.78	-43.09
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742388	0	31	-1.0	-49.78	289.06	-3.10	-52.88
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)N=C1F	REAL250004742389	0	30	-1.0	-54.04	289.70	-0.35	-54.39
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)C=N1	REAL250004742390	0	33	-1.0	-50.11	291.49	-0.57	-50.68
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)C=N1	REAL250004742391	0	37	-1.0	-48.54	322.58	2.06	-46.48
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C2CC2)C=N1	REAL250004742392	0	38	-1.0	-51.51	321.36	2.51	-49.00
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742393	0	35	-1.0	-54.68	304.72	-0.34	-55.02
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)C=N1	REAL250004742394	0	35	-1.0	-51.28	298.67	1.60	-49.68
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC3CC3CC2)C=N1	REAL250004742395	0	38	-1.0	-49.56	305.94	2.09	-47.47
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC=CCC2)C=N1	REAL250004742396	0	38	-1.0	-48.29	315.41	2.26	-46.03
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)C=N1	REAL250004742397	0	33	-1.0	-50.73	290.01	-0.52	-51.25
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CCCC(C)(C)C2)C=N1	REAL250004742398	0	38	-1.0	-52.41	318.75	2.14	-50.27
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN=C2)C=N1	REAL250004742399	0	31	-1.0	-51.23	294.27	0.31	-50.92
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)O2)C=N1	REAL250004742400	0	32	-1.0	-53.55	302.91	1.29	-52.26
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)C=N1	REAL250004742401	0	34	-1.0	-48.46	298.90	1.26	-47.20
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C=N1	REAL250004742402	0	28	-1.0	-48.75	262.81	-0.04	-48.79
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)C=N1	REAL250004742403	0	36	-1.0	-52.54	304.56	2.19	-50.35
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742404	0	38	-1.0	-48.82	312.04	2.17	-46.65
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=CC2=O)C=N1	REAL250004742405	0	31	-1.0	-70.87	291.94	0.49	-70.38
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)C=N1	REAL250004742406	0	32	-1.0	-51.59	299.39	2.07	-49.52
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)C=N1	REAL250004742407	0	38	-1.0	-50.07	310.01	2.18	-47.89
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742408	0	30	-1.0	-48.80	285.59	-0.47	-49.27
COC1(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004742409	0	32	-1.0	-52.54	290.10	0.24	-52.30
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC3CC3C2)C=N1	REAL250004742410	0	38	-1.0	-49.21	317.04	2.45	-46.76
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004742411	0	27	-1.0	-47.13	274.82	-0.90	-48.03
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=N1	REAL250004742412	0	28	-1.0	-50.46	267.94	0.17	-50.29
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCCO2)C=N1	REAL250004742413	0	36	-1.0	-50.78	316.25	0.52	-50.26
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)C=N1	REAL250004742414	0	30	-1.0	-44.18	274.88	-0.14	-44.32
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004742415	0	31	-1.0	-48.81	301.33	1.35	-47.46
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)C=N1	REAL250004742416	0	30	-1.0	-51.82	275.52	-0.16	-51.98
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)C=N1	REAL250004742417	0	31	-1.0	-51.23	283.88	0.74	-50.49
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2=NC=CS2)C=N1	REAL250004742418	0	28	-1.0	-50.33	287.02	-0.57	-50.90
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742419	0	34	-1.0	-48.38	306.87	1.35	-47.03
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=N1	REAL250004742420	0	26	-1.0	-45.24	260.96	-0.21	-45.45
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742421	0	34	-1.0	-50.01	307.24	-1.16	-51.17
CN1C=C(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])C=N1	REAL250004742422	0	29	-1.0	-50.11	280.04	-0.25	-50.36
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=N1	REAL250004742423	0	26	-1.0	-56.91	256.92	-0.33	-57.24
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742424	0	31	-1.0	-47.88	285.11	0.56	-47.32
CCC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C(C)C	REAL250004742425	0	36	-1.0	-47.71	300.14	1.70	-46.01
CN1C=C(S(=O)(=O)[N-]C(=O)C2=COC3=C2COC3)C=N1	REAL250004742426	0	30	-1.0	-52.02	285.91	-1.68	-53.70
CN1C=C(S(=O)(=O)[N-]C(=O)CN2C=C(C#N)C=N2)C=N1	REAL250004742427	0	29	-1.0	-50.92	290.93	-0.55	-51.47
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C(C)C	REAL250004742428	0	34	-1.0	-50.11	297.44	1.14	-48.97
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)C=N1	REAL250004742429	0	30	-1.0	-47.33	285.84	-0.24	-47.57
CN1C=C(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)C=N1	REAL250004742430	0	33	-1.0	-51.15	293.28	-0.50	-51.65
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=C(C)O1	REAL250004742431	0	34	-1.0	-52.65	311.22	1.28	-51.37
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C(C)O1	REAL250004742432	0	34	-1.0	-51.87	311.21	1.28	-50.59
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742433	0	32	-1.0	-45.50	290.34	-1.34	-46.84
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)=C1CC1	REAL250004742434	0	29	-1.0	-52.00	274.35	0.90	-51.10
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)OC=N1	REAL250004742435	0	30	-1.0	-50.26	283.66	-3.08	-53.34
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)N=CS1	REAL250004742436	0	27	-1.0	-54.73	269.84	-1.42	-56.15
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)C=N1	REAL250004742437	0	37	-1.0	-50.88	311.84	1.30	-49.58
CSC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C(C)C	REAL250004742438	0	34	-1.0	-50.31	304.33	1.04	-49.27
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C=N1	REAL250004742439	0	28	-1.0	-47.16	262.80	-0.04	-47.20
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=CC(C)=N1	REAL250004742440	0	33	-1.0	-49.80	305.46	0.42	-49.38
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004742441	0	34	-1.0	-50.93	290.18	0.84	-50.09
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742442	0	32	-1.0	-57.84	294.20	0.21	-57.63
C#CC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCCC1	REAL250004742443	0	33	-1.0	-51.20	297.64	1.38	-49.82
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)C=N1	REAL250004742444	0	32	-1.0	-61.45	291.19	0.55	-60.90
CN1C=C(S(=O)(=O)[N-]C(=O)C2(N3C=CN=N3)CC2)C=N1	REAL250004742445	0	31	-1.0	-46.29	292.08	-0.85	-47.14
CN1C=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)CC3)C=N1	REAL250004742446	0	38	-1.0	-51.83	312.06	1.91	-49.92
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)C=N1	REAL250004742447	0	36	-1.0	-50.43	299.65	-0.41	-50.84
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742448	0	37	-1.0	-49.54	317.66	0.20	-49.34
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)C=N1	REAL250004742449	0	31	-1.0	-49.92	289.72	-0.92	-50.84
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCO1	REAL250004742450	0	30	-1.0	-50.13	274.11	-0.74	-50.87
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004742451	0	34	-1.0	-59.26	313.74	0.24	-59.02
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742452	0	30	-1.0	-43.61	284.03	0.22	-43.39
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742453	0	32	-1.0	-53.10	292.11	1.79	-51.31
CN1C=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C=N1	REAL250004742454	0	28	-1.0	-49.41	267.13	-4.59	-54.00
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742455	0	32	-1.0	-49.77	287.65	-2.81	-52.58
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC23CCC3)C=N1	REAL250004742456	0	33	-1.0	-48.21	307.10	1.53	-46.68
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCOC3)C=N1	REAL250004742457	0	36	-1.0	-48.94	312.01	-0.28	-49.22
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004742458	0	40	-1.0	-50.09	329.61	2.11	-47.98
CN1C=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)C=N1	REAL250004742459	0	26	-1.0	-49.65	259.77	-2.26	-51.91
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(C)C)C=N1	REAL250004742460	0	38	-1.0	-50.81	317.96	2.16	-48.65
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742461	0	34	-1.0	-48.33	303.15	1.35	-46.98
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742462	0	31	-1.0	-55.47	289.72	-0.26	-55.73
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742463	0	33	-1.0	-50.38	307.97	0.32	-50.06
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)C=N1	REAL250004742464	0	33	-1.0	-53.21	294.14	0.10	-53.11
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742465	0	39	-1.0	-48.93	325.43	1.98	-46.95
CN1C=C(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CC3)C=N1	REAL250004742466	0	29	-1.0	-49.67	285.42	0.98	-48.69
COCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)OC=C1	REAL250004742467	0	32	-1.0	-51.48	301.75	-1.31	-52.79
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004742468	0	31	-1.0	-50.27	291.62	-1.56	-51.83
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=N1	REAL250004742469	0	29	-1.0	-50.55	275.01	0.76	-49.79
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)C=N1	REAL250004742470	0	30	-1.0	-49.45	280.61	-3.99	-53.44
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004742471	0	34	-1.0	-51.42	312.17	-0.36	-51.78
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(F)=C2)C=N1	REAL250004742472	0	28	-1.0	-51.40	277.41	-1.43	-52.83
CN1C=C(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(F)F)C=N1	REAL250004742473	0	31	-1.0	-48.00	286.51	0.66	-47.34
CN1C=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)C=N1	REAL250004742474	0	31	-1.0	-46.97	289.00	0.94	-46.03
CN1C=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)C=N1	REAL250004742475	0	27	-1.0	-47.86	261.88	-4.83	-52.69
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)C=N1	REAL250004742476	0	27	-1.0	-47.87	261.84	-4.83	-52.70
CCC(CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1CC1	REAL250004742477	0	37	-1.0	-48.08	314.93	2.00	-46.08
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742478	0	32	-1.0	-51.63	290.81	1.48	-50.15
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3(CC(=O)N3)C2)C=N1	REAL250004742479	0	33	-1.0	-50.63	302.21	-3.08	-53.71
CN1C=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)C=N1	REAL250004742480	0	32	-1.0	-46.61	295.34	-0.60	-47.21
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742481	0	32	-1.0	-49.99	299.88	-2.29	-52.28
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=N2)C=N1	REAL250004742482	0	30	-1.0	-50.71	291.75	0.37	-50.34
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)C=N1	REAL250004742483	0	30	-1.0	-47.09	287.45	-3.25	-50.34
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCCO3)C=N1	REAL250004742484	0	36	-1.0	-47.51	306.02	-0.18	-47.69
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)C=N1	REAL250004742485	0	31	-1.0	-55.54	279.54	0.48	-55.06
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004742486	0	37	-1.0	-50.86	312.10	1.59	-49.27
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C(C)=CO1	REAL250004742487	0	34	-1.0	-54.73	314.84	1.07	-53.66
CN1C=C(S(=O)(=O)[N-]C(=O)C23CCCC2CCC3)C=N1	REAL250004742488	0	38	-1.0	-52.74	313.01	2.05	-50.69
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742489	0	31	-1.0	-50.76	292.52	0.47	-50.29
CN1C=C(S(=O)(=O)[N-]C(=O)CC2COCCO2)C=N1	REAL250004742490	0	33	-1.0	-52.27	294.45	-1.45	-53.72
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004742491	0	37	-1.0	-50.10	313.69	1.60	-48.50
CC(CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C(F)F	REAL250004742492	0	30	-1.0	-46.48	278.61	0.17	-46.31
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C(C)C=N1	REAL250004742493	0	33	-1.0	-48.47	300.04	0.46	-48.01
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=NC(C)=N1	REAL250004742494	0	32	-1.0	-51.53	301.44	-0.56	-52.09
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=NS1	REAL250004742495	0	27	-1.0	-45.81	270.23	-0.62	-46.43
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC=N2)C=N1	REAL250004742496	0	30	-1.0	-52.02	291.62	-1.28	-53.30
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742497	0	31	-1.0	-50.95	296.88	-0.76	-51.71
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NN(CC#N)C=C2)C=N1	REAL250004742498	0	29	-1.0	-66.09	291.68	-0.79	-66.88
CN1C=C(S(=O)(=O)[N-]C(=O)CC2C[C@@H]3COC[C@H]23)C=N1	REAL250004742499	0	36	-1.0	-50.50	310.63	-0.11	-50.61
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004742500	0	30	-1.0	-62.24	287.24	0.10	-62.14
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC#N)C=N1	REAL250004742501	0	29	-1.0	-49.35	287.20	-0.29	-49.64
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742502	0	33	-1.0	-47.60	296.12	0.67	-46.93
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742503	0	28	-1.0	-46.59	280.78	0.44	-46.15
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742504	0	37	-1.0	-49.27	313.59	1.84	-47.43
CN1C=C(S(=O)(=O)[N-]C(=O)CCCC2CCC2)C=N1	REAL250004742505	0	37	-1.0	-48.40	320.68	2.21	-46.19
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)C=N1	REAL250004742506	0	37	0.0	-54.85	310.57	0.90	-53.95
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)C=N1	REAL250004742506	1	37	0.0	-54.83	310.57	0.90	-53.93
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742507	0	34	-1.0	-45.30	308.16	1.64	-43.66
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742508	0	37	-1.0	-46.71	311.80	1.57	-45.14
CCC(CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)OC	REAL250004742509	0	34	-1.0	-50.77	297.61	0.15	-50.62
CCC(CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1CCC1	REAL250004742510	0	40	-1.0	-48.92	329.28	2.45	-46.47
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CCC(C3)C2)C=N1	REAL250004742511	0	38	-1.0	-50.46	309.00	1.90	-48.56
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)C=N1	REAL250004742512	0	33	-1.0	-43.82	295.01	0.04	-43.78
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742513	0	34	-1.0	-50.59	301.81	1.35	-49.24
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)OC=N1	REAL250004742514	0	33	-1.0	-50.61	305.17	-2.30	-52.91
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=N1	REAL250004742515	0	33	-1.0	-56.19	300.56	0.35	-55.84
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)C=N1	REAL250004742516	0	33	-1.0	-48.43	295.66	-1.02	-49.45
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC(CO2)CCC3)C=N1	REAL250004742517	0	36	-1.0	-53.38	301.70	-0.29	-53.67
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C=N1	REAL250004742518	0	30	-1.0	-52.87	273.61	-1.48	-54.35
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C=N1	REAL250004742519	0	32	-1.0	-49.09	283.46	1.00	-48.09
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C=N1	REAL250004742520	0	30	-1.0	-49.07	280.10	-0.27	-49.34
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCCC1	REAL250004742521	0	36	-1.0	-51.44	315.09	2.58	-48.86
CN1C=C(S(=O)(=O)[N-]C(=O)C2(N3C=NC=N3)CC2)C=N1	REAL250004742522	0	31	-1.0	-46.35	293.14	1.65	-44.70
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742523	0	31	-1.0	-51.45	295.61	1.25	-50.20
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004742524	0	37	-1.0	-49.94	317.98	1.83	-48.11
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=NNC1=O	REAL250004742525	0	30	-1.0	-45.29	287.59	-2.98	-48.27
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)C=N1	REAL250004742526	0	29	-1.0	-47.82	279.09	-0.43	-48.25
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C=N1	REAL250004742527	0	31	-1.0	-42.52	286.91	-0.03	-42.55
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)C=N1	REAL250004742528	0	32	-1.0	-51.59	299.39	2.07	-49.52
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)C=N1	REAL250004742529	0	33	-1.0	-52.29	295.54	-0.96	-53.25
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCCO2)C=N1	REAL250004742530	0	36	-1.0	-50.83	312.31	0.63	-50.20
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)C=N1	REAL250004742531	0	31	-1.0	-49.50	282.45	0.51	-48.99
CCSCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742532	0	28	-1.0	-49.32	273.98	-0.09	-49.41
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CN(C)C2=O)C=N1	REAL250004742533	0	30	-1.0	-65.40	285.24	-0.20	-65.60
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742534	0	40	-1.0	-48.45	336.04	2.93	-45.52
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004742535	0	32	-1.0	-53.05	286.84	-0.03	-53.08
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C2	REAL250004742536	0	36	-1.0	-47.87	311.44	-0.00	-47.87
CN1C=C(S(=O)(=O)[N-]C(=O)C23COC(C=CC2)C3)C=N1	REAL250004742537	0	34	-1.0	-48.66	296.49	-0.57	-49.23
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004742538	0	30	-1.0	-54.19	294.34	2.16	-52.03
CN1C=C(S(=O)(=O)[N-]C(=O)C23COC(C2)CCC3)C=N1	REAL250004742539	0	36	-1.0	-48.53	301.41	-0.45	-48.98
CN1C=C(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)C=N1	REAL250004742540	0	33	-1.0	-53.65	289.76	-0.92	-54.57
CN1C=C(S(=O)(=O)[N-]C(=O)C23CCC(C)(C2)OC3)C=N1	REAL250004742541	0	36	-1.0	-49.21	311.14	-0.39	-49.60
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)C=N1	REAL250004742542	0	32	-1.0	-49.00	294.90	1.32	-47.68
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)C=N1	REAL250004742543	0	32	-1.0	-47.21	295.34	0.78	-46.43
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)C=N1	REAL250004742545	0	35	-1.0	-49.06	301.38	1.76	-47.30
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004742546	0	35	-1.0	-49.24	304.38	1.63	-47.61
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C(C)C	REAL250004742547	0	39	-1.0	-48.60	317.81	1.60	-47.00
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)SC=C1	REAL250004742548	0	31	-1.0	-49.17	298.84	1.25	-47.92
CN1C=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C=N1	REAL250004742549	0	32	-1.0	-49.78	283.22	1.28	-48.50
CCC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)N1C=NC=N1	REAL250004742550	0	33	-1.0	-43.21	297.91	1.75	-41.46
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCOC1	REAL250004742551	0	34	-1.0	-48.31	305.14	-0.06	-48.37
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)C=N1	REAL250004742552	0	33	-1.0	-52.24	299.62	-0.56	-52.80
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742553	0	32	-1.0	-50.69	299.30	1.39	-49.30
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)C=N1	REAL250004742554	0	32	-1.0	-49.04	285.49	1.10	-47.94
CN1C=C(S(=O)(=O)[N-]C(=O)CCCCCF)C=N1	REAL250004742555	0	33	-1.0	-49.22	300.53	1.05	-48.17
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1C	REAL250004742556	0	33	-1.0	-54.85	304.85	-1.45	-56.30
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)C=N1	REAL250004742557	0	28	-1.0	-49.91	268.34	-1.77	-51.68
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742558	0	29	-1.0	-50.27	279.41	-2.04	-52.31
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)C=N1	REAL250004742559	0	30	-1.0	-50.15	283.84	-2.12	-52.27
CN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)C=N1	REAL250004742560	0	29	-1.0	-53.13	275.03	0.65	-52.48
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)C=N1	REAL250004742561	0	26	-1.0	-51.90	264.98	-1.66	-53.56
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)N=N1	REAL250004742562	0	29	-1.0	-50.84	281.76	-2.39	-53.23
CCN1N=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=C1C	REAL250004742563	0	34	-1.0	-60.14	312.90	-0.00	-60.14
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)C=N1	REAL250004742564	0	35	-1.0	-49.43	301.34	1.90	-47.53
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742565	0	35	-1.0	-53.30	313.60	2.54	-50.76
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)C=N1	REAL250004742566	0	30	-1.0	-50.36	274.14	-1.21	-51.57
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)C2)C=N1	REAL250004742567	0	38	-1.0	-49.45	326.13	2.50	-46.95
CN1C=C(OCC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=N1	REAL250004742568	0	32	-1.0	-52.63	303.17	-0.74	-53.37
C=CC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC1	REAL250004742569	0	32	-1.0	-51.29	284.56	1.16	-50.13
CN1C=C(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)C=N1	REAL250004742570	0	33	-1.0	-48.89	289.35	-1.01	-49.90
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742571	0	40	-1.0	-50.92	328.45	2.18	-48.74
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CN(C)N=C3)C[C@H]12	REAL250004742572	0	32	-1.0	-51.66	288.07	1.16	-50.50
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=C2)C=N1	REAL250004742573	0	31	-1.0	-49.53	294.43	0.33	-49.20
CN1C=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)C=N1	REAL250004742574	0	26	-1.0	-49.13	258.04	-0.98	-50.11
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1CCOC1	REAL250004742575	0	35	-1.0	-49.33	302.73	-0.77	-50.10
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C=N1	REAL250004742576	0	32	-1.0	-50.66	278.41	1.03	-49.63
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004742577	0	30	-1.0	-56.22	284.42	-0.26	-56.48
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742578	0	35	-1.0	-53.16	306.08	0.16	-53.00
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=NN1C	REAL250004742579	0	31	-1.0	-60.04	290.27	-0.90	-60.94
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C2	REAL250004742580	0	36	-1.0	-49.20	318.58	2.25	-46.95
CN1C=C(S(=O)(=O)[N-]C(=O)CC23CCC(CC2)C3)C=N1	REAL250004742581	0	38	-1.0	-49.97	312.90	2.15	-47.82
CCCOCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742582	0	37	-1.0	-49.55	327.97	0.18	-49.37
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN(C)N=C3)C[C@@H]12	REAL250004742583	0	33	-1.0	-55.41	301.81	-0.46	-55.87
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CO2)C=N1	REAL250004742584	0	32	-1.0	-55.26	297.18	1.01	-54.25
CN1C=C(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)C=N1	REAL250004742585	0	35	-1.0	-49.46	296.69	0.33	-49.13
CN1C=C(S(=O)(=O)[N-]C(=O)C2C3C4CC2C(=O)C43)C=N1	REAL250004742586	0	32	-1.0	-46.66	290.96	0.65	-46.01
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)C=N1	REAL250004742587	0	35	-1.0	-49.15	309.72	2.04	-47.11
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004742588	0	34	-1.0	-51.00	311.66	-0.34	-51.34
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742589	0	39	-1.0	-49.60	324.76	1.87	-47.73
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CC(C)(C)C3)C=N1	REAL250004742590	0	38	-1.0	-51.33	327.88	2.40	-48.93
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC23CCC3)C=N1	REAL250004742591	0	38	-1.0	-51.94	316.78	2.08	-49.86
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C=N1	REAL250004742592	0	25	-1.0	-48.33	251.47	-0.44	-48.77
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C=N1	REAL250004742593	0	25	-1.0	-48.31	251.46	-0.44	-48.75
CN1C=C(S(=O)(=O)[N-]C(=O)CC23CC(C)(C2)OC3)C=N1	REAL250004742594	0	36	-1.0	-50.60	312.14	-0.23	-50.83
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN(C)N=C3)C[C@@H]12	REAL250004742595	0	32	-1.0	-52.19	289.37	1.20	-50.99
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)C=N1	REAL250004742596	0	28	-1.0	-54.28	267.83	-0.08	-54.36
CN1C=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)C=N1	REAL250004742597	0	31	-1.0	-47.41	279.53	0.64	-46.77
CN1C=C(S(=O)(=O)[N-]C(=O)C(F)C2CCOC2)C=N1	REAL250004742598	0	32	-1.0	-47.27	288.50	-1.33	-48.60
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)CO2)C=N1	REAL250004742599	0	36	-1.0	-53.25	312.21	0.93	-52.32
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C=N1	REAL250004742600	0	30	-1.0	-48.35	273.82	-1.63	-49.98
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004742601	0	30	-1.0	-52.97	287.73	-2.74	-55.71
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)[C@H]1C	REAL250004742602	0	31	-1.0	-51.04	280.84	0.68	-50.36
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)(F)F)C=N1	REAL250004742603	0	31	-1.0	-48.92	293.45	0.91	-48.01
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742604	0	32	-1.0	-51.21	281.65	-1.47	-52.68
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCCC(=O)C2)C=N1	REAL250004742605	0	36	-1.0	-48.97	305.77	0.71	-48.26
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004742606	0	33	-1.0	-47.28	307.11	-1.06	-48.34
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)O2)C=N1	REAL250004742607	0	36	-1.0	-54.42	313.62	1.18	-53.24
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004742608	0	40	-1.0	-49.23	322.62	2.18	-47.05
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C3CCC3=C2)C=N1	REAL250004742609	0	32	-1.0	-54.95	294.61	2.33	-52.62
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)C=N1	REAL250004742610	0	28	-1.0	-55.08	263.10	0.29	-54.79
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)C=N1	REAL250004742611	0	28	-1.0	-43.14	278.28	-0.89	-44.03
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OCC3)C=N1	REAL250004742612	0	36	-1.0	-49.21	308.01	-0.31	-49.52
CN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)C=N1	REAL250004742613	0	34	-1.0	-49.90	305.46	0.65	-49.25
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)C=N1	REAL250004742614	0	33	-1.0	-51.78	295.75	0.31	-51.47
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C3CCC3)C2)C=N1	REAL250004742615	0	38	-1.0	-50.89	324.47	2.53	-48.36
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)C=N1	REAL250004742616	0	35	-1.0	-50.64	299.68	1.42	-49.22
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)C=N1	REAL250004742617	0	35	-1.0	-51.97	302.06	1.84	-50.13
CN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)C=N1	REAL250004742618	0	33	-1.0	-48.34	294.98	0.67	-47.67
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=NO1	REAL250004742619	0	33	-1.0	-54.14	304.59	0.34	-53.80
CN1C=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)C=N1	REAL250004742620	0	27	-1.0	-53.39	264.42	0.44	-52.95
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742621	0	35	-1.0	-51.95	308.73	-2.93	-54.88
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=CS1	REAL250004742622	0	31	-1.0	-51.33	296.63	1.38	-49.95
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)C=N1	REAL250004742623	0	37	0.0	-56.88	314.59	1.03	-55.85
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F)C=N1	REAL250004742624	0	33	-1.0	-48.76	293.11	0.43	-48.33
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC3CC3C2)C=N1	REAL250004742625	0	33	-1.0	-45.61	296.75	0.97	-44.64
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742626	0	27	-1.0	-52.44	269.81	-0.54	-52.98
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004742627	0	27	-1.0	-51.53	262.84	0.53	-51.00
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=N1	REAL250004742628	0	26	-1.0	-48.17	253.91	-5.06	-53.23
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)C=N1	REAL250004742629	0	33	-1.0	-50.22	297.37	-2.32	-52.54
CN1C=C(S(=O)(=O)[N-]C(=O)C2=COC(Cl)=C2)C=N1	REAL250004742630	0	25	-1.0	-47.42	266.88	-0.52	-47.94
CN1C=C(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)C=N1	REAL250004742631	0	33	-1.0	-51.70	287.01	1.52	-50.18
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)C=N1	REAL250004742632	0	32	-1.0	-50.63	291.44	1.29	-49.34
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=CN1C	REAL250004742633	0	32	-1.0	-59.54	295.44	0.96	-58.58
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004742634	0	27	-1.0	-50.10	266.21	-3.68	-53.78
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004742635	0	33	-1.0	-54.00	300.45	2.32	-51.68
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC1	REAL250004742636	0	33	-1.0	-51.09	290.93	2.82	-48.27
CC(C)CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742637	0	38	-1.0	-49.17	317.05	3.39	-45.78
CCCCCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742638	0	41	-1.0	-49.36	343.33	4.35	-45.01
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004742639	0	33	-1.0	-53.54	302.98	2.24	-51.30
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004742640	0	36	-1.0	-50.85	308.79	3.23	-47.62
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004742641	0	39	-1.0	-50.38	326.38	3.84	-46.54
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004742642	0	41	-1.0	-48.12	332.03	3.91	-44.21
CCOCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742643	0	36	-1.0	-51.99	313.41	2.37	-49.62
CC(C)=CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742644	0	36	-1.0	-51.71	308.15	3.33	-48.38
CC(C)CCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742645	0	41	-1.0	-49.68	339.39	4.09	-45.59
CC1CC1C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742646	0	36	-1.0	-51.16	314.50	3.41	-47.75
CCC(CC)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742647	0	41	-1.0	-49.63	333.63	4.56	-45.07
CSCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742648	0	33	-1.0	-50.40	301.89	2.45	-47.95
CCC(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742649	0	38	-1.0	-50.16	317.50	3.32	-46.84
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004742650	0	38	-1.0	-50.51	319.26	3.22	-47.29
CC(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742651	0	35	-1.0	-49.61	299.38	2.69	-46.92
CCCCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742652	0	38	-1.0	-49.48	321.83	3.57	-45.91
CCCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742653	0	35	-1.0	-49.23	300.33	2.79	-46.44
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004742654	0	36	-1.0	-49.57	313.54	3.49	-46.08
COC(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742655	0	36	-1.0	-52.13	311.54	2.15	-49.98
COC(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742656	0	36	-1.0	-52.13	311.54	2.15	-49.98
CCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742657	0	41	-1.0	-51.36	333.49	3.71	-47.65
CCC=C(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742658	0	39	-1.0	-52.98	329.23	4.14	-48.84
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004742659	0	32	-1.0	-54.46	297.49	-1.24	-55.70
C=CCOCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742660	0	37	-1.0	-52.14	326.31	2.94	-49.20
C=CCCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742661	0	36	-1.0	-49.21	313.14	3.35	-45.86
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004742662	0	39	-1.0	-49.16	335.72	4.29	-44.87
CC(C)C(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742663	0	41	-1.0	-49.64	333.40	3.88	-45.76
CCCC(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742664	0	41	-1.0	-50.47	339.00	4.08	-46.39
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004742665	0	37	-1.0	-49.85	318.14	3.73	-46.12
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004742666	0	39	-1.0	-49.99	330.52	4.02	-45.97
CCC=CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742667	0	36	-1.0	-51.85	313.51	3.39	-48.46
CCC1(C(=O)[N-]S(=O)(=O)N(C)CC2=CC=CC=C2)CC1	REAL250004742668	0	39	-1.0	-52.17	335.34	3.95	-48.22
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004742669	0	35	-1.0	-51.48	310.36	1.82	-49.66
CC(C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1)C1CC1	REAL250004742670	0	39	-1.0	-49.27	333.10	4.08	-45.19
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004742671	0	39	-1.0	-51.46	328.51	3.80	-47.66
C=CCCCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742672	0	39	-1.0	-49.41	334.64	4.13	-45.28
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004742673	0	37	-1.0	-53.14	320.65	3.84	-49.30
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004742674	0	37	-1.0	-53.12	321.77	3.94	-49.18
CC=C(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742675	0	36	-1.0	-52.94	309.26	3.39	-49.55
CC1CC(C(=O)[N-]S(=O)(=O)N(C)CC2=CC=CC=C2)C1	REAL250004742676	0	39	-1.0	-50.82	330.27	3.89	-46.93
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004742677	0	36	-1.0	-50.96	312.82	3.41	-47.55
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004742678	0	39	-1.0	-50.67	329.72	3.95	-46.72
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004742679	0	39	-1.0	-51.07	325.95	4.02	-47.05
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004742680	0	37	-1.0	-52.05	319.57	1.06	-50.99
CC(=O)NCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742681	0	36	-1.0	-47.60	317.51	-0.29	-47.89
C#CCCCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742682	0	37	-1.0	-50.99	327.61	4.09	-46.90
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004742683	0	39	-1.0	-49.29	333.54	3.99	-45.30
CCC(C)CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742684	0	41	-1.0	-49.38	335.28	4.06	-45.32
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742685	0	36	-1.0	-51.22	314.50	3.41	-47.81
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742686	0	36	-1.0	-51.69	312.34	3.49	-48.20
CCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742687	0	32	-1.0	-48.91	278.83	2.02	-46.89
CC=C(CC)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742688	0	39	-1.0	-53.30	330.24	4.08	-49.22
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742689	0	39	-1.0	-51.40	335.90	4.18	-47.22
CCC(C)=CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742690	0	39	-1.0	-51.50	329.99	4.10	-47.40
C=CC(C)(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742691	0	39	-1.0	-50.22	328.02	3.62	-46.60
CCC1CC1C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742692	0	39	-1.0	-50.61	330.44	4.18	-46.43
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004742693	0	36	-1.0	-53.08	321.20	3.30	-49.78
CC1CC1CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742694	0	39	-1.0	-49.91	334.92	4.17	-45.74
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004742695	0	37	-1.0	-51.78	325.57	4.21	-47.57
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004742696	0	33	-1.0	-48.68	299.78	2.79	-45.89
COC1(C(=O)[N-]S(=O)(=O)N(C)CC2=CC=CC=C2)CC1	REAL250004742697	0	37	-1.0	-51.97	318.97	1.47	-50.50
CCCC=CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742698	0	39	-1.0	-51.65	335.00	4.17	-47.48
CC(CF)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742699	0	35	-1.0	-44.87	305.36	2.80	-42.07
COCC=CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742700	0	37	-1.0	-52.73	325.77	1.67	-51.06
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004742701	0	37	-1.0	-53.13	325.34	3.16	-49.97
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004742702	0	34	-1.0	-45.11	314.12	3.16	-41.95
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004742703	0	34	-1.0	-57.62	310.11	3.04	-54.58
C=C(C)CCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742704	0	39	-1.0	-49.30	334.78	4.02	-45.28
CC(C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1)=C1CC1	REAL250004742705	0	37	-1.0	-52.94	327.51	4.28	-48.66
CCC(F)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742706	0	35	-1.0	-48.14	306.80	2.83	-45.31
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004742707	0	36	-1.0	-50.39	316.51	-1.15	-51.54
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004742708	0	33	-1.0	-54.38	299.33	2.80	-51.58
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004742709	0	37	-1.0	-51.84	328.18	4.14	-47.70
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742710	0	36	-1.0	-51.22	314.50	3.41	-47.81
CO[C@H](C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742711	0	36	-1.0	-51.59	315.54	2.04	-49.55
C[C@H]1C(C(=O)[N-]S(=O)(=O)N(C)CC2=CC=CC=C2)[C@H]1C	REAL250004742712	0	39	-1.0	-50.38	318.97	4.02	-46.36
C#CCOCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742713	0	35	-1.0	-53.98	319.19	2.90	-51.08
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004742714	0	35	-1.0	-52.27	315.99	3.90	-48.37
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004742715	0	34	-1.0	-48.65	305.38	-1.26	-49.91
CN(C(=O)C1CC1)S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004742716	0	35	0.0	-10.60	290.62	3.21	-7.39
CC(=O)N(C)S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004742717	0	31	0.0	-10.69	259.04	1.64	-9.05
CC(C)C(=O)N(C)S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004742718	0	37	0.0	-9.99	296.85	3.10	-6.89
CCCC(=O)N(C)S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004742719	0	37	0.0	-10.06	301.02	3.29	-6.77
CCC(=O)N(C)S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004742720	0	34	0.0	-10.36	279.52	2.52	-7.84
CN(C(=O)C1=CC=CN=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742721	0	31	0.0	-13.80	275.13	4.46	-9.34
CN(C(=O)C1=CC=CO1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742722	0	29	0.0	-13.31	265.70	4.82	-8.49
CN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742723	0	29	0.0	-8.66	253.36	4.09	-4.57
CN(C(=O)C1=CC=CC=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742724	0	32	0.0	-13.79	281.34	6.27	-7.52
CC(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742725	0	34	0.0	-8.13	280.47	4.76	-3.37
CN(C(=O)C1CCCCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742726	0	38	0.0	-7.73	300.36	5.89	-1.84
CCCCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742727	0	37	0.0	-8.25	306.74	5.73	-2.52
CN(C(=O)C1=CSC=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742728	0	29	0.0	-14.09	271.01	5.30	-8.79
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)C=CO1	REAL250004742729	0	32	0.0	-13.65	281.01	5.12	-8.53
CN(C(=O)CC1C=CCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742730	0	36	0.0	-8.90	297.66	5.93	-2.97
CN(C(=O)C1=COC=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742731	0	29	0.0	-13.88	263.38	4.36	-9.52
CN(C(=O)C1CCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742732	0	32	0.0	-8.51	265.37	4.73	-3.78
CN(C(=O)C1CCCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742733	0	35	0.0	-14.27	289.43	6.09	-8.18
CN(C(=O)C1=CC=CS1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742734	0	29	0.0	-12.61	271.04	5.28	-7.33
CN(C(=O)CC(C)(C)C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742735	0	37	0.0	-7.65	295.44	5.29	-2.36
CCOCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742736	0	32	0.0	-10.85	276.82	3.77	-7.08
CC(C)=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742737	0	32	0.0	-12.06	279.29	5.45	-6.61
CC(C)CCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742738	0	37	0.0	-8.24	302.81	5.46	-2.78
CN(C(=O)C1=CN(C)N=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742739	0	32	0.0	-15.10	283.62	4.09	-11.01
CN(C(=O)C1CC=CCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742740	0	36	0.0	-13.21	298.18	6.65	-6.56
CN(C(=O)C1=CC=CN1C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742741	0	33	0.0	-12.34	291.71	4.68	-7.66
CSC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742742	0	32	0.0	-16.13	288.42	5.30	-10.83
COCCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742743	0	35	0.0	-10.21	297.42	3.24	-6.97
CC1=CNC=C1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742744	0	33	0.0	-10.95	280.48	3.75	-7.20
CN(C(=O)CC1CCCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742745	0	38	0.0	-8.21	305.49	6.02	-2.19
CC1CC1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742746	0	32	0.0	-8.56	274.74	4.77	-3.79
CCC(CC)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742747	0	37	0.0	-13.53	299.93	5.89	-7.64
CC1=CC=C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)O1	REAL250004742748	0	32	0.0	-11.94	287.24	5.66	-6.28
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)OC=C1	REAL250004742749	0	32	0.0	-13.03	283.76	5.42	-7.61
CSCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742750	0	29	0.0	-10.20	265.31	3.88	-6.32
CCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742751	0	34	0.0	-13.24	284.08	5.38	-7.86
CSCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742752	0	32	0.0	-8.31	286.98	4.64	-3.67
CC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742753	0	31	0.0	-12.89	265.83	4.73	-8.16
CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742754	0	34	0.0	-8.35	285.24	4.95	-3.40
CCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742755	0	31	0.0	-8.37	263.75	4.17	-4.20
CN(C(=O)CC1CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742756	0	32	0.0	-8.38	272.38	4.97	-3.41
CC(=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004742757	0	36	0.0	-11.55	306.29	6.91	-4.64
CN(C(=O)C=C1CCCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742758	0	36	0.0	-12.71	303.34	6.88	-5.83
COC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742759	0	32	0.0	-16.48	277.64	3.81	-12.67
CCCC(C)=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742760	0	38	0.0	-11.58	321.35	7.01	-4.57
COC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742761	0	32	0.0	-16.48	277.64	3.81	-12.67
CC(CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004742762	0	38	0.0	-7.78	309.36	6.25	-1.53
CC(C)OCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742763	0	35	0.0	-10.63	297.10	4.50	-6.13
CN(C(=O)C1=CC=NN1C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742764	0	32	0.0	-11.95	282.74	3.33	-8.62
COC(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742765	0	35	0.0	-8.91	295.06	3.98	-4.93
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)N=CO1	REAL250004742766	0	31	0.0	-12.62	278.74	3.00	-9.62
CN(C(=O)C1=COC=N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742767	0	28	0.0	-13.70	260.35	2.31	-11.39
COCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742768	0	35	0.0	-12.52	298.70	3.83	-8.69
C=CCOCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742769	0	33	0.0	-10.87	289.73	4.34	-6.53
C=CCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742770	0	32	0.0	-8.15	276.56	4.73	-3.42
CN(C(=O)CCC1CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742771	0	35	0.0	-8.44	295.35	5.73	-2.71
CC(C)C(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742772	0	37	0.0	-12.96	301.27	5.87	-7.09
CCCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742773	0	37	0.0	-13.37	305.57	6.14	-7.23
CN(C(=O)C1CC=CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742774	0	33	0.0	-12.72	284.65	6.02	-6.70
CN(C(=O)CC1CCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742775	0	35	0.0	-8.40	290.19	5.47	-2.93
CCC=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742776	0	32	0.0	-13.33	283.41	5.72	-7.61
CN(C(=O)CCC1CCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742777	0	38	0.0	-8.25	312.04	6.25	-2.00
CN(C(=O)C1=COCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742778	0	31	0.0	-13.82	269.00	3.82	-10.00
CC(C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004742779	0	35	0.0	-13.42	293.91	6.20	-7.22
CCOCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742780	0	35	0.0	-8.55	297.77	3.44	-5.11
C=CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742781	0	35	0.0	-8.66	298.06	5.51	-3.15
CN(C(=O)C1=CCCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742782	0	33	0.0	-13.49	278.74	5.95	-7.54
CN(C(=O)C1=CN(C)C=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742783	0	33	0.0	-15.47	288.95	6.03	-9.44
CCC1(C)CC1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742784	0	38	0.0	-8.16	307.06	5.91	-2.25
CC=C(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742785	0	32	0.0	-12.76	274.51	5.25	-7.51
CN(C(=O)C1CC12CCC2)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742786	0	36	0.0	-8.35	300.71	6.03	-2.32
CCC(=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1)CC	REAL250004742787	0	38	0.0	-11.75	318.16	6.94	-4.81
CC1CC(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004742788	0	35	0.0	-13.82	295.10	6.20	-7.62
CSC=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742789	0	30	0.0	-12.58	284.31	5.29	-7.29
CN(C(=O)[C@H]1CC1(C)C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742790	0	35	0.0	-7.97	289.17	5.35	-2.62
CN(C(=O)CC1=CC=CO1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742791	0	32	0.0	-11.17	283.00	4.52	-6.65
CN(C(=O)C1CC1(C)C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742792	0	35	0.0	-7.96	289.17	5.35	-2.61
CC1CCCC1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742793	0	38	0.0	-13.34	312.19	6.74	-6.60
C#CCCCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742794	0	36	0.0	-9.60	312.53	6.25	-3.35
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)OC=N1	REAL250004742795	0	31	0.0	-13.90	278.38	2.07	-11.83
C#CCOCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742796	0	34	0.0	-10.21	303.56	3.99	-6.22
CC1CCC(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004742797	0	38	0.0	-13.59	308.91	6.67	-6.92
CN(C(=O)C1=CN=CN=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742798	0	30	0.0	-13.51	271.12	4.24	-9.27
CN(C(=O)C1=CCOCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742799	0	34	0.0	-14.96	284.15	4.13	-10.83
CC#CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742800	0	36	0.0	-11.15	312.85	6.42	-4.73
CN(C(=O)C1C=CCCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742801	0	36	0.0	-12.99	300.64	6.62	-6.37
CC(=O)NCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742802	0	32	0.0	-11.91	280.62	1.04	-10.87
C#CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742803	0	33	0.0	-10.50	291.03	5.47	-5.03
CN(C(=O)CC1(C)CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742804	0	35	0.0	-8.31	293.21	5.42	-2.89
CCC(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742805	0	37	0.0	-8.03	298.70	5.43	-2.60
C[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742806	0	32	0.0	-8.57	274.74	4.77	-3.80
CC1=CC(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)=CO1	REAL250004742807	0	32	0.0	-13.38	285.28	5.18	-8.20
CN(C(=O)CC1=NNC=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742808	0	32	0.0	-12.34	281.33	2.74	-9.60
CN(C(=O)CC1=CC=NN1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742808	1	32	0.0	-12.34	281.33	2.74	-9.60
CC(C)C(F)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742809	0	34	0.0	-13.99	294.38	5.60	-8.39
CN(C(=O)CC1=COC=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742810	0	32	0.0	-11.00	283.04	4.35	-6.65
C[C@H]1C[C@@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742811	0	32	0.0	-13.40	280.29	5.80	-7.60
CN(C(=O)C1=CC=NC=N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742812	0	30	0.0	-12.14	273.57	5.44	-6.70
CN(C(=O)C1=CN=NN1C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742813	0	31	0.0	-14.01	274.42	1.97	-12.04
CN(C(=O)CC(C)(C)C#N)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742814	0	35	0.0	-9.49	294.72	4.91	-4.58
CN(C(=O)CCC(F)F)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742815	0	31	0.0	-11.15	276.40	4.44	-6.71
CC=C(CC)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742816	0	35	0.0	-12.44	285.76	5.70	-6.74
CN(C(=O)C1CC(C)(C)C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742817	0	38	0.0	-7.96	300.13	5.73	-2.23
CN(C(=O)COC(F)F)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742818	0	29	0.0	-10.77	266.56	3.16	-7.61
CN(C(=O)C1=NN(C)N=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742819	0	31	0.0	-13.28	282.02	3.18	-10.10
CC[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742820	0	35	0.0	-13.17	301.40	6.53	-6.64
CN(C(=O)C1CC1(F)F)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742821	0	29	0.0	-11.07	266.35	4.24	-6.83
C#CCOC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742822	0	34	0.0	-19.42	305.28	5.31	-14.11
CCC(C)=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742823	0	35	0.0	-11.77	299.85	6.23	-5.54
CN(C(=O)[C@H]1C[C@@H]1C1CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742824	0	36	0.0	-8.18	306.24	6.37	-1.81
CCC1CC1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742825	0	35	0.0	-8.50	296.13	5.53	-2.97
CN(C(=O)CCCC#N)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742826	0	32	0.0	-15.90	284.60	4.69	-11.21
CN(C(=O)CC1(C#N)CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742827	0	33	0.0	-17.21	290.29	5.02	-12.19
CN(C(=O)C1=NN(C)C=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742828	0	32	0.0	-14.72	286.73	4.82	-9.90
CCC[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742829	0	38	0.0	-8.23	316.82	6.34	-1.89
CN(C(=O)CCCC1CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742830	0	38	0.0	-8.52	316.90	6.52	-2.00
CC1CC1CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742831	0	35	0.0	-8.59	294.61	5.62	-2.97
CN(C(=O)C1=CN(C)N=N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742832	0	31	0.0	-14.09	282.43	3.34	-10.75
CN(C(=O)C1=CN=CN1C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742833	0	32	0.0	-13.14	282.47	4.61	-8.53
CC(C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1)C1CCC1	REAL250004742834	0	38	0.0	-12.88	312.25	6.69	-6.19
CN(C(=O)C1CC12CC2)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742835	0	33	0.0	-13.74	291.43	6.60	-7.14
CN(C(=O)C1(F)CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742836	0	29	0.0	-11.70	264.80	5.09	-6.61
CN(C(=O)C1CCC(=O)C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742837	0	34	0.0	-16.31	292.33	5.19	-11.12
CN(C(=O)CCCCC#N)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742838	0	35	0.0	-13.75	306.10	5.47	-8.28
CN(C(=O)[C@]12C[C@H]1COC2)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742839	0	34	0.0	-15.39	293.26	4.13	-11.26
CN(C(=O)C1CC2CC2C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742840	0	36	0.0	-12.94	299.63	6.81	-6.13
CN(C(=O)C1CCC1(C)C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742841	0	38	0.0	-13.30	308.01	6.45	-6.85
CCCC=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742842	0	35	0.0	-13.23	304.90	6.50	-6.73
CC1=COC=C1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742843	0	32	0.0	-15.78	284.36	5.16	-10.62
CC(CF)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742844	0	31	0.0	-11.83	271.97	4.85	-6.98
CN(C(=O)[C@H]1[C@@H]2COC[C@@H]21)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742845	0	34	0.0	-8.68	288.02	3.48	-5.20
CN(C(=O)[C@H]1C[C@H]2C[C@H]2C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742846	0	36	0.0	-13.02	299.29	6.71	-6.31
CN(C(=O)C1CC2(CC2)C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742847	0	36	0.0	-14.25	307.04	6.93	-7.32
CC1=NOC=C1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742848	0	31	0.0	-9.33	273.03	3.46	-5.87
CN(C(=O)C1=CC=CN=N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742849	0	30	0.0	-13.36	273.59	4.13	-9.23
COCC=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742850	0	33	0.0	-15.55	295.67	4.00	-11.55
CC1=CON=C1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742851	0	31	0.0	-12.61	279.42	4.88	-7.73
CN(C(=O)C1=NN(C)N=N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742852	0	30	0.0	-14.10	276.84	2.72	-11.38
CC1=COC(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)=C1	REAL250004742853	0	32	0.0	-12.44	287.22	5.53	-6.91
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)NC=N1	REAL250004742854	0	32	0.0	-13.15	279.40	3.86	-9.29
C=CC(C)(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742855	0	38	0.0	-7.33	304.10	5.69	-1.64
CN(C(=O)COC1CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742856	0	33	0.0	-11.06	286.42	4.59	-6.47
CN(C(=O)C1=NC=CC=N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742857	0	30	0.0	-17.47	274.14	4.81	-12.66
CN(C(=O)CC1=CON=C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742858	0	31	0.0	-12.36	276.47	3.81	-8.55
C=CC(CC)CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742859	0	38	0.0	-8.20	313.36	5.95	-2.25
CN(C(=O)CCC1(C)CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742860	0	38	0.0	-8.25	310.85	6.06	-2.19
CN(C(=O)C1CCC1F)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742861	0	32	0.0	-8.38	271.60	4.87	-3.51
CN(C(=O)[C@@H]1C[C@H]1CF)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742862	0	32	0.0	-9.53	281.39	4.91	-4.62
CN(C(=O)C1CC=CCO1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742863	0	34	0.0	-16.13	290.25	5.08	-11.05
C=C(C)CCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742864	0	38	0.0	-8.80	319.67	6.18	-2.62
CN(C(=O)[C@@H]1C[C@H]1C#N)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742865	0	30	0.0	-15.86	280.13	5.55	-10.31
CN(C(=O)[C@@H]1C[C@@H]1C#N)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742866	0	30	0.0	-25.55	276.44	5.34	-20.21
C=C(C)CCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742867	0	35	0.0	-8.07	297.91	5.38	-2.69
CC(=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1)C(C)C	REAL250004742868	0	38	0.0	-11.55	316.66	6.72	-4.83
CN(C(=O)C1CC(F)C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742869	0	32	0.0	-10.30	271.58	4.87	-5.43
CCC(F)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742870	0	31	0.0	-13.37	276.27	5.17	-8.20
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)CCO1	REAL250004742871	0	34	0.0	-12.61	284.87	4.59	-8.02
CN(C(=O)CCC(N)=O)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742872	0	32	0.0	-12.31	279.93	0.23	-12.08
CN(C(=O)C1CC1F)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742873	0	29	0.0	-9.04	260.14	4.18	-4.86
CN(C(=O)CN1N=CN=N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742874	0	30	0.0	-13.76	272.57	2.50	-11.26
CC(C)=CCCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742875	0	38	0.0	-8.00	315.54	6.15	-1.85
CN(C(=O)C=CC1CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742876	0	33	0.0	-13.13	294.30	6.53	-6.60
CC(=CC1CC1)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742877	0	36	0.0	-13.33	300.81	6.80	-6.53
C[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742878	0	32	0.0	-8.57	274.74	4.77	-3.80
CC(C)[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742879	0	38	0.0	-8.26	314.44	6.05	-2.21
CN(C(=O)[C@@H]1CC=CCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742880	0	36	0.0	-12.71	299.69	6.61	-6.10
CN(C(=O)CC1CC(=O)C1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742881	0	34	0.0	-13.24	292.93	4.55	-8.69
CCSCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742882	0	32	0.0	-10.04	286.78	4.77	-5.27
CN(C(=O)CC12CC(C1)C2)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742883	0	36	0.0	-8.70	295.90	6.12	-2.58
CCC=CC=CC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742884	0	36	0.0	-13.11	318.57	7.17	-5.94
CN(C(=O)CC1CC=CC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742885	0	36	0.0	-8.40	298.29	5.93	-2.47
CO[C@H](C)C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742886	0	32	0.0	-16.47	276.66	3.87	-12.60
CN(C(=O)[C@@H]1CC[C@@H]2C[C@@H]21)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742887	0	36	0.0	-8.09	287.88	5.82	-2.27
CN(C(=O)[C@@H]1CC1(F)F)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742888	0	29	0.0	-11.09	266.38	4.24	-6.85
CN(C(=O)[C@H]1CC1(F)F)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742889	0	29	0.0	-16.58	270.41	5.28	-11.30
C[C@@H]1C[C@@]2(C(=O)N(C)S(=O)(=O)C3=CC=C(F)C=C3)C[C@@H]12	REAL250004742890	0	36	0.0	-13.07	305.68	6.89	-6.18
CN(C(=O)C12CC(C1)OC2)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742891	0	34	0.0	-13.03	286.00	3.82	-9.21
C[C@H]1C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)[C@H]1C	REAL250004742892	0	35	0.0	-8.49	292.41	5.37	-3.12
CN(C(=O)CN1C=NC=N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742893	0	31	0.0	-15.07	277.26	5.18	-9.89
C#CCOCC(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742894	0	31	0.0	-12.99	282.61	4.30	-8.69
C#C[C@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742895	0	31	0.0	-16.63	282.37	6.21	-10.42
CN(C(=O)[C@H]1CC(=O)N1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742896	0	30	0.0	-13.46	264.28	-0.36	-13.82
CN(C(=O)C=CC1CCC1)S(=O)(=O)C1=CC=C(F)C=C1	REAL250004742897	0	36	0.0	-13.38	310.14	7.11	-6.27
CC1=NC=C(C(=O)N(C)S(=O)(=O)C2=CC=C(F)C=C2)O1	REAL250004742898	0	31	0.0	-13.27	282.49	2.29	-10.98
O=C([N-]S(=O)(=O)CC1=NOC2=CC=CC=C21)C1CC1	REAL250004742899	0	30	-1.0	-54.77	282.11	2.22	-52.55
CC(C)CC(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742900	0	35	-1.0	-52.98	309.82	2.76	-50.22
O=C([N-]S(=O)(=O)CC1=NOC2=CC=CC=C21)C1CCC1	REAL250004742901	0	33	-1.0	-54.73	298.33	2.72	-52.01
CCOCC(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742902	0	33	-1.0	-55.96	306.17	1.65	-54.31
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742903	0	33	-1.0	-55.31	301.08	2.69	-52.62
CC1CC1C(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742904	0	33	-1.0	-55.30	303.49	2.89	-52.41
CCC(C)C(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742905	0	35	-1.0	-54.07	310.27	2.73	-51.34
CC(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742906	0	26	-1.0	-52.82	251.29	0.63	-52.19
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742907	0	35	-1.0	-54.41	312.03	2.64	-51.77
CC(C)C(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742908	0	32	-1.0	-53.46	292.14	2.09	-51.37
CCCCC(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742909	0	35	-1.0	-53.42	314.59	2.98	-50.44
CCCC(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742910	0	32	-1.0	-53.19	293.09	2.19	-51.00
O=C(CC1CC1)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742911	0	33	-1.0	-53.79	302.53	2.97	-50.82
COC(C)C(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742912	0	33	-1.0	-56.29	304.54	1.40	-54.89
COC(C)C(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742913	0	33	-1.0	-56.29	304.54	1.40	-54.89
C=CCCC(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742914	0	33	-1.0	-52.91	305.90	2.76	-50.15
CCC=CC(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742915	0	33	-1.0	-55.46	306.27	2.80	-52.66
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742916	0	33	-1.0	-56.70	302.03	2.80	-53.90
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC3=CC=CC=C32)CC1	REAL250004742917	0	33	-1.0	-55.44	301.81	2.90	-52.54
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742918	0	33	-1.0	-55.26	303.49	2.89	-52.37
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742919	0	33	-1.0	-55.28	303.49	2.89	-52.39
CCC(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742920	0	29	-1.0	-52.99	271.59	1.43	-51.56
O=C([N-]S(=O)(=O)CC1=NOC2=CC=CC=C21)C1(F)CC1	REAL250004742921	0	30	-1.0	-52.53	288.78	2.27	-50.26
O=C([N-]S(=O)(=O)CC1=NOC2=CC=CC=C21)C1CC1F	REAL250004742922	0	30	-1.0	-59.19	288.32	2.27	-56.92
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742923	0	33	-1.0	-55.26	303.49	2.89	-52.37
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=NOC2=CC=CC=C21	REAL250004742924	0	33	-1.0	-56.30	304.54	1.41	-54.89
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCOCC2)C=C1	REAL250004742925	0	39	0.0	-15.70	313.32	4.82	-10.88
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=CN=C2)C=C1	REAL250004742926	0	34	0.0	-14.65	291.30	5.03	-9.62
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=CO2)C=C1	REAL250004742927	0	32	0.0	-14.71	280.71	5.43	-9.28
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC2)C=C1	REAL250004742928	0	32	0.0	-8.96	268.38	4.70	-4.26
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=CC=C2)C=C1	REAL250004742929	0	35	0.0	-15.04	296.17	6.82	-8.22
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC(C)C)C=C1	REAL250004742930	0	37	0.0	-8.19	295.50	5.37	-2.82
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCCCC2)C=C1	REAL250004742931	0	41	0.0	-8.12	315.38	6.50	-1.62
CCCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742932	0	40	0.0	-8.30	321.77	6.34	-1.96
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CSC=C2)C=C1	REAL250004742933	0	32	0.0	-16.02	285.15	5.94	-10.08
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)C=CO1	REAL250004742934	0	35	0.0	-15.51	294.73	5.75	-9.76
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2C=CCC2)C=C1	REAL250004742935	0	39	0.0	-8.96	312.64	6.54	-2.42
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=COC=C2)C=C1	REAL250004742936	0	32	0.0	-15.31	278.38	4.97	-10.34
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCC2)C=C1	REAL250004742937	0	35	0.0	-8.55	280.39	5.33	-3.22
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCCC2)C=C1	REAL250004742938	0	38	0.0	-14.94	303.32	6.66	-8.28
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=CS2)C=C1	REAL250004742939	0	32	0.0	-14.82	285.83	5.92	-8.90
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC(C)(C)C)C=C1	REAL250004742940	0	40	0.0	-7.73	310.47	5.90	-1.83
CCOCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742941	0	35	0.0	-10.74	291.85	4.37	-6.37
CC(C)=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742942	0	35	0.0	-14.14	293.27	6.13	-8.01
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCC(C)C)C=C1	REAL250004742943	0	40	0.0	-8.28	317.85	6.06	-2.22
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CN(C)N=C2)C=C1	REAL250004742944	0	35	0.0	-14.44	299.93	3.91	-10.53
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC=CCC2)C=C1	REAL250004742945	0	39	0.0	-14.41	313.19	7.26	-7.15
CC1=CC=C(S(=O)(=O)N(C)C(=O)CSCC#N)C=C1	REAL250004742946	0	33	0.0	-15.48	301.15	5.12	-10.36
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=CN2C)C=C1	REAL250004742947	0	36	0.0	-13.05	303.80	5.44	-7.61
CSC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742948	0	35	0.0	-16.36	302.81	5.84	-10.52
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2COCCO2)C=C1	REAL250004742949	0	37	0.0	-17.25	303.91	3.82	-13.43
COCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742950	0	38	0.0	-10.11	312.45	3.85	-6.26
CCOCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742951	0	41	0.0	-10.08	334.30	4.82	-5.26
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCOC(C)C)C=C1	REAL250004742952	0	41	0.0	-8.62	333.08	4.79	-3.83
CC1=CNC=C1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742953	0	36	0.0	-19.47	300.53	5.36	-14.11
CC1=CC=C(S(=O)(=O)N(C)C(=O)COCC2CC2)C=C1	REAL250004742954	0	39	0.0	-10.71	323.55	5.96	-4.75
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CCCC2)C=C1	REAL250004742955	0	41	0.0	-8.23	320.50	6.63	-1.60
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC2C)C=C1	REAL250004742956	0	35	0.0	-8.77	289.74	5.38	-3.39
CCC(CC)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742957	0	40	0.0	-14.57	314.19	6.47	-8.10
CCCCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742958	0	43	0.0	-8.33	343.27	7.12	-1.21
CC(=O)NCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742959	0	38	0.0	-16.11	318.07	2.33	-13.78
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CCCO2)C=C1	REAL250004742960	0	39	0.0	-10.85	313.40	5.03	-5.82
CCOC1CC1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742961	0	39	0.0	-13.41	329.48	5.64	-7.77
CC1=CC=C(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)O1	REAL250004742962	0	35	0.0	-13.51	302.24	6.27	-7.24
C=CCSCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742963	0	36	0.0	-10.04	314.61	5.94	-4.10
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)OC=C1	REAL250004742964	0	35	0.0	-14.46	298.77	6.02	-8.44
CC(=O)N(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742965	0	38	0.0	-17.17	314.87	4.01	-13.16
CSCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742966	0	32	0.0	-10.10	280.34	4.49	-5.61
CCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742967	0	37	0.0	-14.28	298.62	5.98	-8.30
CSCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742968	0	35	0.0	-8.54	302.01	5.25	-3.29
CC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)C)C=C1	REAL250004742969	0	34	0.0	-14.49	280.21	5.33	-9.16
CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742970	0	37	0.0	-8.48	300.27	5.56	-2.92
CCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742971	0	34	0.0	-8.42	278.78	4.78	-3.64
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CC2)C=C1	REAL250004742972	0	35	0.0	-8.50	287.38	5.58	-2.92
CC(=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1)C1CC1	REAL250004742973	0	39	0.0	-13.00	321.29	7.51	-5.49
CC1=CC=C(S(=O)(=O)N(C)C(=O)C=C2CCCC2)C=C1	REAL250004742974	0	39	0.0	-14.24	318.33	7.48	-6.76
COC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742975	0	35	0.0	-17.43	291.90	4.41	-13.02
CCOC(CC)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742976	0	41	0.0	-17.12	330.06	6.01	-11.11
CCCC(C)=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742977	0	41	0.0	-13.09	336.37	7.62	-5.47
COC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742978	0	35	0.0	-17.43	291.90	4.41	-13.02
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC(C)C2CC2)C=C1	REAL250004742979	0	41	0.0	-7.89	324.37	6.86	-1.03
CC1=CC=C(S(=O)(=O)N(C)C(=O)COC(C)C)C=C1	REAL250004742980	0	38	0.0	-10.70	312.13	5.11	-5.59
C=CCCOCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742981	0	39	0.0	-10.34	326.16	5.74	-4.60
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CNC(=O)C2)C=C1	REAL250004742982	0	36	0.0	-19.16	300.96	2.40	-16.76
COCCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742983	0	41	0.0	-9.35	333.95	4.63	-4.72
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=NN2C)C=C1	REAL250004742984	0	35	0.0	-12.68	298.17	3.84	-8.84
COC(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742985	0	38	0.0	-9.08	310.09	4.60	-4.48
CCCC(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742986	0	43	0.0	-8.03	335.23	6.79	-1.24
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCCOC2)C=C1	REAL250004742987	0	39	0.0	-13.99	314.04	4.92	-9.07
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CSC=N2)C=C1	REAL250004742988	0	31	0.0	-14.43	283.23	4.96	-9.47
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)N=CO1	REAL250004742989	0	34	0.0	-14.40	293.49	3.65	-10.75
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=COC=N2)C=C1	REAL250004742990	0	31	0.0	-15.18	275.36	2.92	-12.26
COCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742991	0	38	0.0	-13.38	313.41	4.43	-8.95
C=CCOCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742992	0	36	0.0	-10.81	304.76	4.95	-5.86
C=CCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742993	0	35	0.0	-8.17	291.59	5.34	-2.83
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCC2CC2)C=C1	REAL250004742994	0	38	0.0	-8.28	310.41	6.34	-1.94
CC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)C(C)C)C=C1	REAL250004742995	0	40	0.0	-13.96	315.69	6.47	-7.49
CCCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004742996	0	40	0.0	-14.34	320.12	6.75	-7.59
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCC(C)(C)C)C=C1	REAL250004742997	0	43	0.0	-8.12	333.30	6.45	-1.67
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC=CC2)C=C1	REAL250004742998	0	36	0.0	-15.05	298.00	6.66	-8.39
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CCOC2)C=C1	REAL250004742999	0	39	0.0	-10.16	311.49	4.07	-6.09
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CCC2)C=C1	REAL250004743000	0	38	0.0	-8.45	305.21	6.08	-2.37
CCC(C)(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743001	0	43	0.0	-7.64	324.70	6.38	-1.26
CCC=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743002	0	35	0.0	-14.83	298.43	6.33	-8.50
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCC2CCC2)C=C1	REAL250004743003	0	41	0.0	-8.29	327.04	6.86	-1.43
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=COCC2)C=C1	REAL250004743004	0	34	0.0	-15.69	283.10	4.52	-11.17
CC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)C2CC2)C=C1	REAL250004743005	0	38	0.0	-14.15	310.79	6.80	-7.35
CCOCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743006	0	38	0.0	-8.71	312.80	4.05	-4.66
C=CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743007	0	38	0.0	-8.65	313.09	6.12	-2.53
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CCCC2)C=C1	REAL250004743008	0	36	0.0	-15.38	294.25	6.63	-8.75
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CN(C)C=C2)C=C1	REAL250004743009	0	36	0.0	-17.09	303.40	6.65	-10.44
COCC(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743010	0	41	0.0	-9.64	328.44	4.49	-5.15
CCC1(C)CC1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743011	0	41	0.0	-8.46	322.07	6.52	-1.94
CC=C(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743012	0	35	0.0	-15.19	284.73	5.91	-9.28
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC23CCC3)C=C1	REAL250004743013	0	39	0.0	-14.69	321.38	7.63	-7.06
CCC(CC)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743014	0	43	0.0	-7.96	330.10	6.58	-1.38
CCC(=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1)CC	REAL250004743015	0	41	0.0	-13.17	333.19	7.55	-5.62
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCSC2)C=C1	REAL250004743016	0	36	0.0	-13.78	303.90	6.33	-7.45
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC(C)C2)C=C1	REAL250004743017	0	38	0.0	-14.49	309.75	6.80	-7.69
CSC=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743018	0	33	0.0	-13.89	299.34	5.88	-8.01
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2CC2(C)C)C=C1	REAL250004743019	0	38	0.0	-8.29	304.16	5.96	-2.33
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2=CC=CO2)C=C1	REAL250004743020	0	35	0.0	-11.66	298.03	5.13	-6.53
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCCCO2)C=C1	REAL250004743021	0	39	0.0	-17.52	313.99	5.77	-11.75
CCC(C)OCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743022	0	41	0.0	-10.57	332.89	5.92	-4.65
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC2(C)C)C=C1	REAL250004743023	0	38	0.0	-8.29	304.17	5.96	-2.33
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCCC2C)C=C1	REAL250004743024	0	41	0.0	-14.78	327.19	7.35	-7.43
CC1=CC=C(S(=O)(=O)N(C)C(=O)COC(C)(C)C)C=C1	REAL250004743025	0	41	0.0	-10.51	325.60	5.49	-5.02
C#CCCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743026	0	39	0.0	-9.58	327.55	6.86	-2.72
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)OC=N1	REAL250004743027	0	34	0.0	-14.51	293.24	2.68	-11.83
C#CCOCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743028	0	37	0.0	-10.33	318.59	4.59	-5.74
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCC(C)C2)C=C1	REAL250004743029	0	41	0.0	-14.45	325.28	7.30	-7.15
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CN=CN=C2)C=C1	REAL250004743030	0	33	0.0	-14.35	286.13	4.85	-9.50
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CCOCC2)C=C1	REAL250004743031	0	37	0.0	-16.18	299.15	4.73	-11.45
CC#CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743032	0	39	0.0	-10.99	327.88	7.03	-3.96
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2C=CCCC2)C=C1	REAL250004743033	0	39	0.0	-14.37	312.50	7.23	-7.14
CC(=O)NCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743034	0	35	0.0	-12.24	295.65	1.64	-10.60
COC(C)CCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743035	0	41	0.0	-8.60	331.99	4.62	-3.98
CCC(C)C(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743036	0	43	0.0	-13.95	333.86	7.10	-6.85
C#CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743037	0	36	0.0	-10.27	306.06	6.08	-4.19
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2(C)CC2)C=C1	REAL250004743038	0	38	0.0	-8.35	308.42	6.03	-2.32
CCC(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743039	0	40	0.0	-8.13	313.73	6.04	-2.09
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004743040	0	35	0.0	-8.77	289.74	5.38	-3.39
CC1=CC(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)=CO1	REAL250004743041	0	35	0.0	-17.61	299.27	5.87	-11.74
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2=NNC=C2)C=C1	REAL250004743042	0	35	0.0	-12.05	297.17	3.32	-8.73
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2=CC=NN2)C=C1	REAL250004743042	1	35	0.0	-12.05	297.17	3.32	-8.73
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2COC(C)C2)C=C1	REAL250004743043	0	39	0.0	-16.26	317.17	4.96	-11.30
CC1=CC=C(S(=O)(=O)N(C)C(=O)C(F)C(C)C)C=C1	REAL250004743044	0	37	0.0	-15.28	307.09	6.19	-9.09
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2=COC=C2)C=C1	REAL250004743045	0	35	0.0	-10.99	298.05	4.96	-6.03
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2(F)CCCC2)C=C1	REAL250004743046	0	38	0.0	-12.37	308.17	6.67	-5.70
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004743047	0	35	0.0	-8.76	289.73	5.38	-3.38
CC(=O)CCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743048	0	39	0.0	-15.08	323.36	5.47	-9.61
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=NC=N2)C=C1	REAL250004743049	0	33	0.0	-12.96	288.12	6.05	-6.91
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCC(F)C2)C=C1	REAL250004743050	0	38	0.0	-19.05	310.91	6.80	-12.25
CCCCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743051	0	43	0.0	-14.30	341.61	7.53	-6.77
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CN=NN2C)C=C1	REAL250004743052	0	34	0.0	-13.46	291.33	2.63	-10.83
COC(C)(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743053	0	41	0.0	-9.37	319.32	5.12	-4.25
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=NC=CS2)C=C1	REAL250004743054	0	31	0.0	-12.93	285.08	5.04	-7.89
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC(C)(C)C#N)C=C1	REAL250004743055	0	38	0.0	-9.30	309.76	5.52	-3.78
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCC(F)F)C=C1	REAL250004743056	0	34	0.0	-9.33	291.44	5.05	-4.28
CC=C(CC)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743057	0	38	0.0	-14.65	302.62	6.56	-8.09
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2OCCO2)C=C1	REAL250004743058	0	37	0.0	-10.83	303.58	3.49	-7.34
CC1=CC=C(S(=O)(=O)N(C)C(=O)C[C@H]2CCOC2)C=C1	REAL250004743059	0	39	0.0	-9.97	311.52	4.07	-5.90
CCC(C)CCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743060	0	43	0.0	-8.15	335.71	6.71	-1.44
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC(C)(C)C2)C=C1	REAL250004743061	0	41	0.0	-8.09	315.15	6.34	-1.75
CC1=CC=C(S(=O)(=O)N(C)C(=O)COC(F)F)C=C1	REAL250004743062	0	32	0.0	-10.94	281.60	3.77	-7.17
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=NN(C)N=C2)C=C1	REAL250004743063	0	34	0.0	-14.44	297.02	3.78	-10.66
CC[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743064	0	38	0.0	-14.48	317.07	7.18	-7.30
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC2(F)F)C=C1	REAL250004743065	0	32	0.0	-11.22	281.36	4.85	-6.37
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCCC(C)C)C=C1	REAL250004743066	0	43	0.0	-8.31	339.34	6.85	-1.46
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=NSC=C2)C=C1	REAL250004743067	0	31	0.0	-13.22	282.51	5.19	-8.03
C#CCOC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743068	0	37	0.0	-20.25	319.54	5.91	-14.34
CCC(C)=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743069	0	38	0.0	-13.24	314.87	6.84	-6.40
CC1=CC=C(S(=O)(=O)N(C)C(=O)CSC2CC2)C=C1	REAL250004743070	0	36	0.0	-9.67	311.59	6.21	-3.46
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2C[C@@H]2C2CC2)C=C1	REAL250004743071	0	39	0.0	-8.58	322.07	6.95	-1.63
CCC1CC1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743072	0	38	0.0	-8.65	311.14	6.14	-2.51
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCCC#N)C=C1	REAL250004743073	0	35	0.0	-15.18	299.62	5.30	-9.88
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2(C#N)CC2)C=C1	REAL250004743074	0	36	0.0	-16.68	305.29	5.63	-11.05
CCCC(OC)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743075	0	41	0.0	-16.16	336.38	6.04	-10.12
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=NN(C)C=C2)C=C1	REAL250004743076	0	35	0.0	-16.49	301.73	5.43	-11.06
CCC[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743077	0	41	0.0	-8.55	332.66	6.92	-1.63
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CN=CS2)C=C1	REAL250004743078	0	31	0.0	-16.19	280.89	4.09	-12.10
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCCC2CC2)C=C1	REAL250004743079	0	41	0.0	-8.45	331.89	7.13	-1.32
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CC2C)C=C1	REAL250004743080	0	38	0.0	-8.66	309.62	6.23	-2.43
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CN(C)N=N2)C=C1	REAL250004743081	0	34	0.0	-14.88	297.07	3.94	-10.94
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CN=CN2C)C=C1	REAL250004743082	0	35	0.0	-14.78	299.34	5.03	-9.75
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2(CCF)CC2)C=C1	REAL250004743083	0	38	0.0	-14.14	320.17	6.88	-7.26
CC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)C2CCC2)C=C1	REAL250004743084	0	41	0.0	-8.28	316.82	6.45	-1.83
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C=C1	REAL250004743085	0	34	0.0	-16.11	302.59	6.06	-10.05
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC23CC3)C=C1	REAL250004743086	0	36	0.0	-15.07	306.43	7.21	-7.86
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2(F)CC2)C=C1	REAL250004743087	0	32	0.0	-8.26	270.87	4.80	-3.46
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCC(=O)C2)C=C1	REAL250004743088	0	37	0.0	-16.28	306.30	5.65	-10.63
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCCCC#N)C=C1	REAL250004743089	0	38	0.0	-13.55	321.13	6.08	-7.47
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@]23C[C@H]2COC3)C=C1	REAL250004743090	0	37	0.0	-16.93	308.31	4.72	-12.21
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC3CC3C2)C=C1	REAL250004743091	0	39	0.0	-14.33	314.64	7.41	-6.92
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCC2(C)C)C=C1	REAL250004743092	0	41	0.0	-14.68	323.02	7.06	-7.62
CCCC=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743093	0	38	0.0	-14.64	319.93	7.10	-7.54
CC1=COC=C1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743094	0	35	0.0	-17.11	299.38	5.77	-11.34
COC1CC(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)C1	REAL250004743095	0	39	0.0	-13.36	323.34	5.19	-8.17
CC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)CF)C=C1	REAL250004743096	0	34	0.0	-12.94	287.89	5.49	-7.45
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2COC(=O)N2)C=C1	REAL250004743097	0	34	0.0	-14.13	285.22	0.71	-13.42
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2[C@@H]3COC[C@@H]32)C=C1	REAL250004743098	0	37	0.0	-9.16	303.03	4.09	-5.07
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2C[C@H]3C[C@H]3C2)C=C1	REAL250004743099	0	39	0.0	-14.34	314.28	7.32	-7.02
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC3(CC3)C2)C=C1	REAL250004743100	0	39	0.0	-8.47	313.50	6.58	-1.89
CC1=NOC=C1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743101	0	34	0.0	-17.28	291.12	5.08	-12.20
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2CCC(=O)O2)C=C1	REAL250004743102	0	35	0.0	-22.78	299.97	5.71	-17.07
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=CN=N2)C=C1	REAL250004743103	0	33	0.0	-14.54	288.99	4.73	-9.81
COCC=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743104	0	36	0.0	-16.91	310.70	4.61	-12.30
CC1=CON=C1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743105	0	34	0.0	-13.81	293.81	5.52	-8.29
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=NN(C)N=N2)C=C1	REAL250004743106	0	33	0.0	-15.26	291.85	3.32	-11.94
CC1=COC(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)=C1	REAL250004743107	0	35	0.0	-14.18	303.06	6.09	-8.09
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)NC=N1	REAL250004743108	0	35	0.0	-13.74	294.41	4.47	-9.27
CCCC(CC)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743109	0	43	0.0	-14.67	335.68	7.25	-7.42
C=CC(C)(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743110	0	41	0.0	-7.46	319.13	6.30	-1.16
CC1=CC=C(S(=O)(=O)N(C)C(=O)COC2CC2)C=C1	REAL250004743111	0	36	0.0	-11.00	301.42	5.20	-5.80
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC(C)CO2)C=C1	REAL250004743112	0	39	0.0	-18.51	317.06	5.66	-12.85
C#CCSCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743113	0	34	0.0	-11.55	307.58	5.90	-5.65
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=NC=CC=N2)C=C1	REAL250004743114	0	33	0.0	-18.58	288.65	5.45	-13.13
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2=CON=C2)C=C1	REAL250004743115	0	34	0.0	-11.94	291.47	4.42	-7.52
C=CC(CC)CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743116	0	41	0.0	-8.26	328.82	6.60	-1.66
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=C(F)O2)C=C1	REAL250004743117	0	32	0.0	-11.29	287.13	5.56	-5.73
CNC(=O)CCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743118	0	38	0.0	-12.94	316.89	2.33	-10.61
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCC2(C)CC2)C=C1	REAL250004743119	0	41	0.0	-8.31	325.87	6.67	-1.64
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCC2F)C=C1	REAL250004743120	0	35	0.0	-11.31	284.42	5.50	-5.81
COC1(CC(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)CC1	REAL250004743121	0	39	0.0	-9.97	316.72	4.23	-5.74
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@H]2CF)C=C1	REAL250004743122	0	35	0.0	-16.30	301.65	6.51	-9.79
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC=CCO2)C=C1	REAL250004743123	0	37	0.0	-17.28	306.01	5.61	-11.67
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CC(F)C2)C=C1	REAL250004743124	0	38	0.0	-8.77	311.83	6.17	-2.60
C=C(C)CCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743125	0	41	0.0	-8.81	334.70	6.78	-2.03
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@H]2C#N)C=C1	REAL250004743126	0	33	0.0	-16.59	295.20	6.15	-10.44
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@@H]2C#N)C=C1	REAL250004743127	0	33	0.0	-16.19	285.34	5.01	-11.18
C=C(C)CCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743128	0	38	0.0	-8.16	313.20	6.00	-2.16
CCC(C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1)C(C)C	REAL250004743129	0	43	0.0	-8.20	318.67	6.15	-2.05
CC(=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1)C(C)C	REAL250004743130	0	41	0.0	-12.97	331.68	7.33	-5.64
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC(F)C2)C=C1	REAL250004743131	0	35	0.0	-10.04	286.60	5.48	-4.56
CCC(F)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743132	0	34	0.0	-15.68	290.83	5.79	-9.89
CC1=C(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)CCO1	REAL250004743133	0	37	0.0	-14.01	299.88	5.20	-8.81
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCC(N)=O)C=C1	REAL250004743134	0	35	0.0	-12.83	294.96	0.84	-11.99
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC2F)C=C1	REAL250004743135	0	32	0.0	-11.69	274.56	4.76	-6.93
CC1=CC=C(S(=O)(=O)N(C)C(=O)CN2N=CN=N2)C=C1	REAL250004743136	0	33	0.0	-13.18	287.59	3.11	-10.07
CC(C)=CCCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743137	0	41	0.0	-8.24	330.98	6.78	-1.46
CC1=CC=C(S(=O)(=O)N(C)C(=O)C=CC2CC2)C=C1	REAL250004743138	0	36	0.0	-14.59	309.32	7.14	-7.45
CC1=CC=C(S(=O)(=O)N(C)C(=O)C(F)CC2CC2)C=C1	REAL250004743139	0	38	0.0	-15.83	322.45	7.34	-8.49
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2COC(=O)N2)C=C1	REAL250004743140	0	34	0.0	-14.13	285.27	0.71	-13.42
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2COC(=O)N2)C=C1	REAL250004743141	0	34	0.0	-24.99	294.61	1.47	-23.52
CC(=CC1CC1)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743142	0	39	0.0	-14.87	315.81	7.41	-7.46
CC1=CC=C(S(=O)(=O)N(C)C(=O)CCOC2CC2)C=C1	REAL250004743143	0	39	0.0	-8.89	323.20	4.83	-4.06
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004743144	0	35	0.0	-8.77	289.74	5.38	-3.39
CCC(CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1)OC	REAL250004743145	0	41	0.0	-8.65	325.87	5.26	-3.39
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@H]2C(C)C)C=C1	REAL250004743146	0	41	0.0	-8.54	329.45	6.66	-1.88
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2CC=CCC2)C=C1	REAL250004743147	0	39	0.0	-13.65	313.48	7.23	-6.42
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CC(=O)C2)C=C1	REAL250004743148	0	37	0.0	-12.62	307.92	5.16	-7.46
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC(C)(F)C2)C=C1	REAL250004743149	0	38	0.0	-13.35	317.57	6.91	-6.44
CCSCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743150	0	35	0.0	-9.99	301.81	5.38	-4.61
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCC(C)O2)C=C1	REAL250004743151	0	39	0.0	-19.18	318.13	5.84	-13.34
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC23CC(C2)C3)C=C1	REAL250004743152	0	39	0.0	-8.70	311.05	6.71	-1.99
CCC=CC=CC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743153	0	39	0.0	-14.59	333.60	7.78	-6.81
CC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CC=CC2)C=C1	REAL250004743154	0	39	0.0	-8.43	313.30	6.54	-1.89
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC(=O)CO2)C=C1	REAL250004743155	0	35	0.0	-20.45	299.33	4.08	-16.37
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@]23C[C@H]2[C@H](F)C3)C=C1	REAL250004743156	0	36	0.0	-17.81	307.42	6.94	-10.87
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2COC(=O)O2)C=C1	REAL250004743157	0	33	0.0	-26.61	290.09	4.96	-21.65
CO[C@H](C)C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743158	0	35	0.0	-17.82	291.68	4.48	-13.34
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C=C1	REAL250004743159	0	39	0.0	-8.33	302.88	6.43	-1.90
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2CC2(F)F)C=C1	REAL250004743160	0	32	0.0	-11.21	281.39	4.85	-6.36
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2CC2(F)F)C=C1	REAL250004743161	0	32	0.0	-16.14	286.64	5.86	-10.28
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@]23C[C@H]2[C@H](C)C3)C=C1	REAL250004743162	0	39	0.0	-14.65	320.69	7.50	-7.15
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2CCC(=O)O2)C=C1	REAL250004743163	0	35	0.0	-27.08	299.39	5.74	-21.34
CC1=CC=C(S(=O)(=O)N(C)C(=O)C(F)C2CCC2)C=C1	REAL250004743164	0	38	0.0	-14.70	312.73	6.95	-7.75
CC1=CC=C(S(=O)(=O)N(C)C(=O)C23CC(C2)OC3)C=C1	REAL250004743165	0	37	0.0	-14.35	301.01	4.41	-9.94
CC1=CC=C(S(=O)(=O)N(C)C(=O)C2[C@H](C)[C@@H]2C)C=C1	REAL250004743166	0	38	0.0	-8.70	307.42	5.98	-2.72
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2CCO[C@H]2C)C=C1	REAL250004743167	0	39	0.0	-9.89	305.33	3.86	-6.03
CC1=CC=C(S(=O)(=O)N(C)C(=O)CN2C=NC=N2)C=C1	REAL250004743168	0	34	0.0	-16.52	292.27	5.79	-10.73
C#CCOCC(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743169	0	34	0.0	-12.77	297.64	4.91	-7.86
C#C[C@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004743170	0	34	0.0	-18.03	297.35	6.80	-11.23
CC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2CC(=O)N2)C=C1	REAL250004743171	0	33	0.0	-12.73	279.27	0.24	-12.49
CC1=CC=C(S(=O)(=O)N(C)C(=O)C=CC2CCC2)C=C1	REAL250004743172	0	39	0.0	-14.23	324.89	7.69	-6.54
CC1=NC=C(C(=O)N(C)S(=O)(=O)C2=CC=C(C)C=C2)O1	REAL250004743173	0	34	0.0	-14.39	297.50	2.89	-11.50
COC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)S1	REAL250004743174	0	28	-1.0	-45.77	283.29	1.41	-44.36
COC(=O)C1=CC=C(S(=O)(=O)[N-]C(C)=O)S1	REAL250004743175	0	24	-1.0	-43.84	252.47	-0.19	-44.03
COC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)S1	REAL250004743176	0	30	-1.0	-44.71	293.33	1.28	-43.43
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)OC)S1	REAL250004743177	0	30	-1.0	-44.37	294.28	1.39	-42.98
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)OC)S1	REAL250004743178	0	27	-1.0	-43.99	272.79	0.62	-43.37
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CC=CO2)C=C1	REAL250004743179	0	33	0.0	-14.62	288.79	4.06	-10.56
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC2)C=C1	REAL250004743180	0	33	0.0	-9.70	276.45	3.32	-6.38
COC1=CC=C(S(=O)(=O)N(C)C(=O)CC(C)C)C=C1	REAL250004743181	0	38	0.0	-8.98	303.56	3.99	-4.99
CCCCCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743182	0	41	0.0	-9.12	329.82	4.96	-4.16
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2=COC=C2)C=C1	REAL250004743183	0	33	0.0	-15.22	286.46	3.59	-11.63
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCC2)C=C1	REAL250004743184	0	36	0.0	-9.44	288.46	3.96	-5.48
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2CCCC2)C=C1	REAL250004743185	0	39	0.0	-15.43	312.52	5.32	-10.11
COC1=CC=C(S(=O)(=O)N(C)C(=O)CC(C)(C)C)C=C1	REAL250004743186	0	41	0.0	-8.48	318.52	4.52	-3.96
CCOCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743187	0	36	0.0	-11.60	299.90	3.00	-8.60
COC1=CC=C(S(=O)(=O)N(C)C(=O)C=C(C)C)C=C1	REAL250004743188	0	36	0.0	-14.12	301.20	4.69	-9.43
COC1=CC=C(S(=O)(=O)N(C)C(=O)CCC(C)C)C=C1	REAL250004743189	0	41	0.0	-9.04	325.89	4.69	-4.35
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC2C)C=C1	REAL250004743190	0	36	0.0	-15.36	303.37	5.04	-10.32
CCC(CC)C(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743191	0	41	0.0	-9.07	313.70	4.25	-4.82
COC1=CC=C(S(=O)(=O)N(C)C(=O)CSC)C=C1	REAL250004743192	0	33	0.0	-10.98	288.39	3.11	-7.87
CCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743193	0	38	0.0	-15.23	307.16	4.61	-10.62
COC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)C)C=C1	REAL250004743194	0	35	0.0	-15.43	288.52	3.96	-11.47
CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743195	0	38	0.0	-9.16	308.32	4.18	-4.98
CCCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743196	0	35	0.0	-9.22	286.83	3.40	-5.82
COC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CC2)C=C1	REAL250004743197	0	36	0.0	-9.23	295.42	4.20	-5.03
COC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)OC)C=C1	REAL250004743198	0	36	0.0	-18.53	300.73	3.05	-15.48
COC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)OC)C=C1	REAL250004743199	0	36	0.0	-18.53	300.73	3.05	-15.48
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2=COC=N2)C=C1	REAL250004743200	0	32	0.0	-15.13	283.44	1.54	-13.59
C=CCOCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743201	0	37	0.0	-11.65	312.81	3.57	-8.08
C=CCCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743202	0	36	0.0	-8.97	299.64	3.96	-5.01
COC1=CC=C(S(=O)(=O)N(C)C(=O)CCC2CC2)C=C1	REAL250004743203	0	39	0.0	-9.24	318.44	4.97	-4.27
COC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)C(C)C)C=C1	REAL250004743204	0	41	0.0	-14.89	324.36	5.11	-9.78
CCCC(C)C(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743205	0	41	0.0	-15.28	328.66	5.37	-9.91
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC=CC2)C=C1	REAL250004743206	0	37	0.0	-14.67	307.73	5.25	-9.42
COC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CCC2)C=C1	REAL250004743207	0	39	0.0	-9.26	313.28	4.70	-4.56
CCC=CC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743208	0	36	0.0	-15.28	306.49	4.96	-10.32
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2=COCC2)C=C1	REAL250004743209	0	35	0.0	-15.14	292.09	3.05	-12.09
COC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)C2CC2)C=C1	REAL250004743210	0	39	0.0	-14.68	316.99	5.43	-9.25
C=CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743211	0	39	0.0	-9.43	321.14	4.74	-4.69
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2=CCCC2)C=C1	REAL250004743212	0	37	0.0	-14.85	301.83	5.18	-9.67
CC=C(C)C(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743213	0	36	0.0	-14.81	297.59	4.48	-10.33
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC(C)C2)C=C1	REAL250004743214	0	39	0.0	-15.06	318.19	5.43	-9.63
COC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2CC2(C)C)C=C1	REAL250004743215	0	39	0.0	-8.98	312.25	4.58	-4.40
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC2(C)C)C=C1	REAL250004743216	0	39	0.0	-8.98	312.25	4.58	-4.40
C#CCCCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743217	0	37	0.0	-11.13	314.11	4.70	-6.43
COC1=CC=C(S(=O)(=O)N(C)C(=O)CC2(C)CC2)C=C1	REAL250004743218	0	39	0.0	-9.26	316.29	4.65	-4.61
CCC(C)CC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743219	0	41	0.0	-8.85	321.78	4.66	-4.19
COC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004743220	0	36	0.0	-14.45	303.28	5.01	-9.44
COC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004743221	0	36	0.0	-15.38	303.38	5.04	-10.34
CCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743222	0	32	0.0	-9.44	265.33	2.63	-6.81
CC=C(CC)C(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743223	0	39	0.0	-14.55	308.84	4.93	-9.62
CC[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743224	0	39	0.0	-14.33	325.17	5.80	-8.53
CCC(C)=CC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743225	0	39	0.0	-13.69	322.93	5.46	-8.23
CCC1CC1C(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743226	0	39	0.0	-9.37	319.22	4.77	-4.60
COC1=CC=C(S(=O)(=O)N(C)C(=O)CCCC#N)C=C1	REAL250004743227	0	36	0.0	-16.09	307.68	3.92	-12.17
COC1=CC=C(S(=O)(=O)N(C)C(=O)CC2CC2C)C=C1	REAL250004743228	0	39	0.0	-8.94	316.32	4.83	-4.11
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC23CC3)C=C1	REAL250004743229	0	37	0.0	-14.78	314.32	5.80	-8.98
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2(F)CC2)C=C1	REAL250004743230	0	33	0.0	-12.44	286.29	4.33	-8.11
CCCC=CC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743231	0	39	0.0	-15.11	327.99	5.74	-9.37
COC1=CC=C(S(=O)(=O)N(C)C(=O)C(C)CF)C=C1	REAL250004743232	0	35	0.0	-13.61	295.05	4.08	-9.53
COCC=CC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743233	0	37	0.0	-17.46	318.76	3.23	-14.23
COC1=CC=C(S(=O)(=O)N(C)C(=O)COC2CC2)C=C1	REAL250004743234	0	37	0.0	-12.02	310.32	3.79	-8.23
COC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@H]2C#N)C=C1	REAL250004743235	0	34	0.0	-16.80	303.19	4.78	-12.02
COC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@@H]2C#N)C=C1	REAL250004743236	0	34	0.0	-26.66	299.51	4.57	-22.09
C=C(C)CCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743237	0	39	0.0	-8.92	320.99	4.61	-4.31
CCC(F)C(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743238	0	35	0.0	-15.17	299.36	4.40	-10.77
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2CC2F)C=C1	REAL250004743239	0	33	0.0	-10.05	283.24	3.41	-6.64
COC1=CC=C(S(=O)(=O)N(C)C(=O)C=CC2CC2)C=C1	REAL250004743240	0	37	0.0	-15.07	317.38	5.77	-9.30
COC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004743241	0	36	0.0	-14.45	303.28	5.01	-9.44
COC1=CC=C(S(=O)(=O)N(C)C(=O)[C@@H](C)OC)C=C1	REAL250004743242	0	36	0.0	-17.65	299.75	3.10	-14.55
COC1=CC=C(S(=O)(=O)N(C)C(=O)C2[C@H](C)[C@@H]2C)C=C1	REAL250004743243	0	39	0.0	-9.53	315.49	4.60	-4.93
C#CCOCC(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743244	0	35	0.0	-13.63	305.69	3.53	-10.10
C#C[C@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004743245	0	35	0.0	-17.87	304.64	5.39	-12.48
COC1=CC=C(S(=O)(=O)N(C)C(=O)[C@H]2CC(=O)N2)C=C1	REAL250004743246	0	34	0.0	-14.35	286.30	-1.01	-15.36
CC(=O)N(C)S(=O)(=O)C1=CC=C(Cl)C([N+](=O)[O-])=C1	REAL250004743247	0	27	0.0	-12.50	255.27	3.55	-8.95
CN(C(=O)C1CCOCC1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743248	0	39	0.0	-18.64	317.12	5.02	-13.62
CN(C(=O)C1=CC=CN=C1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743249	0	34	0.0	-15.89	292.59	4.54	-11.35
CN(C(=O)C1=CC=CO1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743250	0	32	0.0	-16.76	283.09	5.51	-11.25
CN(C(=O)C1CC1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743251	0	32	0.0	-16.49	276.63	5.84	-10.65
CN(C(=O)C1=CC=CC=C1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743252	0	35	0.0	-13.96	301.39	6.42	-7.54
CC(C)CC(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743253	0	37	0.0	-11.33	299.58	5.43	-5.90
CN(C(=O)C1CCCCC1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743254	0	41	0.0	-15.97	324.14	7.35	-8.62
CCCCCC(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743255	0	40	0.0	-11.58	326.06	6.38	-5.20
CN(C(=O)C1=CSC=C1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743256	0	32	0.0	-12.82	286.14	5.30	-7.52
CC1=C(C(=O)N(C)S(=O)(=O)CC2=CC=CC=C2)C=CO1	REAL250004743257	0	35	0.0	-15.95	298.32	5.72	-10.23
CN(C(=O)CC1C=CCC1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743258	0	39	0.0	-11.44	317.33	6.66	-4.78
CN(C(=O)C1=COC=C1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743259	0	32	0.0	-16.81	280.72	5.03	-11.78
CN(C(=O)C1CCC1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743260	0	35	0.0	-10.45	278.35	5.19	-5.26
CN(C(=O)C1CCCC1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743261	0	38	0.0	-16.14	306.32	6.74	-9.40
CN(C(=O)C1=CC=CS1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743262	0	32	0.0	-15.52	288.92	5.88	-9.64
CN(C(=O)CC(C)(C)C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743263	0	40	0.0	-10.10	314.96	6.03	-4.07
CCOCC(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743264	0	35	0.0	-13.99	296.17	4.43	-9.56
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CC(C)CCC(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743266	0	40	0.0	-11.50	322.12	6.12	-5.38
CN(C(=O)C1=CN(C)N=C1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743267	0	35	0.0	-14.96	296.12	3.81	-11.15
CN(C(=O)C1CC=CCC1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743268	0	39	0.0	-15.68	316.44	7.26	-8.42
CN(C(=O)CSCC#N)S(=O)(=O)CC1=CC=CC=C1	REAL250004743269	0	33	0.0	-19.64	305.49	5.16	-14.48
CN(C(=O)C1=CC=CN1C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743270	0	36	0.0	-13.20	290.86	5.36	-7.84
CSC(C)C(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743271	0	35	0.0	-11.80	298.97	5.15	-6.65
CN(C(=O)C1COCCO1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743272	0	37	0.0	-18.61	308.19	3.83	-14.78
COCCCC(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743273	0	38	0.0	-13.53	316.73	3.89	-9.64
CCOCCCC(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743274	0	41	0.0	-13.53	338.59	4.86	-8.67
CC(C)OCCC(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743275	0	41	0.0	-11.63	337.36	4.85	-6.78
CC1=CNC=C1C(=O)N(C)S(=O)(=O)CC1=CC=CC=C1	REAL250004743276	0	36	0.0	-16.45	304.32	4.64	-11.81
CN(C(=O)COCC1CC1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743277	0	39	0.0	-13.11	328.51	6.07	-7.04
CN(C(=O)CC1CCCC1)S(=O)(=O)CC1=CC=CC=C1	REAL250004743278	0	41	0.0	-10.65	325.29	6.76	-3.89
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CN(C(=O)C1=CC(F)=CC(F)=C1)S(=O)(=O)C(F)F	REAL250004743511	0	25	0.0	-9.46	240.01	2.84	-6.62
COC1=CC=CC=C1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743512	0	32	0.0	-10.08	282.43	2.94	-7.14
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)S1	REAL250004743513	0	28	0.0	-8.77	262.01	3.07	-5.70
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1F	REAL250004743514	0	28	0.0	-12.07	253.82	3.40	-8.67
COC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC=C1C	REAL250004743515	0	32	0.0	-12.26	281.23	2.84	-9.42
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004743516	0	28	0.0	-11.38	254.00	-0.76	-12.14
CC(=O)C1=CN(C)C(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743517	0	31	0.0	-19.75	284.02	2.62	-17.13
CN(C(=O)C1CC2CCC1C2)S(=O)(=O)C(F)F	REAL250004743518	0	32	0.0	-13.21	258.92	4.11	-9.10
CN(C(=O)C1=CC=CC=C1Cl)S(=O)(=O)C(F)F	REAL250004743519	0	25	0.0	-11.44	244.37	3.01	-8.43
CN(C(=O)C1=CC=C(F)C=C1)S(=O)(=O)C(F)F	REAL250004743520	0	25	0.0	-11.93	236.87	3.50	-8.43
CN(C(=O)C1=CC=C(Cl)C=C1)S(=O)(=O)C(F)F	REAL250004743521	0	25	0.0	-15.36	246.44	3.94	-11.42
CN(C(=O)C1=CC=CN=C1)S(=O)(=O)C(F)F	REAL250004743522	0	24	0.0	-12.47	221.74	0.91	-11.56
CN(C(=O)CC1=CC=CS1)S(=O)(=O)C(F)F	REAL250004743523	0	25	0.0	-10.48	244.34	2.70	-7.78
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)SC=C1	REAL250004743524	0	25	0.0	-14.69	236.78	2.90	-11.79
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743525	0	25	0.0	-15.08	241.34	3.10	-11.98
CN(C(=O)C1=CC=CC(Cl)=C1)S(=O)(=O)C(F)F	REAL250004743526	0	25	0.0	-12.74	247.08	3.90	-8.84
CN(C(=O)C=CC1=CC=CO1)S(=O)(=O)C(F)F	REAL250004743527	0	26	0.0	-16.49	249.88	3.23	-13.26
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743528	0	29	0.0	-12.42	259.98	2.76	-9.66
CN(C(=O)C1=CC=CC=C1F)S(=O)(=O)C(F)F	REAL250004743529	0	25	0.0	-10.88	232.05	2.65	-8.23
CN(C(=O)CCC1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004743530	0	31	0.0	-9.48	275.48	4.39	-5.09
CN(C(=O)C1CCCCC1)S(=O)(=O)C(F)F	REAL250004743531	0	31	0.0	-15.68	254.81	3.75	-11.93
CC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743532	0	34	0.0	-11.35	290.68	5.36	-5.99
CN(C(=O)C1=CSC=C1)S(=O)(=O)C(F)F	REAL250004743533	0	22	0.0	-9.50	216.87	1.73	-7.77
CN(C(=O)CCC1=CC=C(F)C=C1)S(=O)(=O)C(F)F	REAL250004743534	0	31	0.0	-10.83	281.90	4.46	-6.37
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(F)=C1	REAL250004743535	0	29	0.0	-11.11	261.45	1.96	-9.15
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CO1	REAL250004743536	0	25	0.0	-10.52	225.22	1.38	-9.14
CN(C(=O)CC1C=CCC1)S(=O)(=O)C(F)F	REAL250004743537	0	29	0.0	-8.57	246.25	3.05	-5.52
COCC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743538	0	32	0.0	-13.02	285.41	3.11	-9.91
CN(C(=O)C1=CC2=C(N1)SC=C2)S(=O)(=O)C(F)F	REAL250004743539	0	26	0.0	-8.48	247.00	2.79	-5.69
CN(C(=O)C1=CC(Cl)=CN1C)S(=O)(=O)C(F)F	REAL250004743540	0	26	0.0	-9.25	245.17	2.56	-6.69
CC(C)=CC1C(C(=O)N(C)S(=O)(=O)C(F)F)C1(C)C	REAL250004743541	0	38	0.0	-10.79	315.14	5.83	-4.96
CC1=CC=CC(CCC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743542	0	34	0.0	-9.54	294.01	4.97	-4.57
COC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743543	0	29	0.0	-13.47	261.58	2.80	-10.67
COC1=CC=C(CC(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743544	0	32	0.0	-12.13	283.59	2.88	-9.25
CN(C(=O)C1=CC=C2OCOC2=C1)S(=O)(=O)C(F)F	REAL250004743545	0	28	0.0	-18.79	255.77	2.09	-16.70
CN(C(=O)C1=CC=C(C#N)C=C1)S(=O)(=O)C(F)F	REAL250004743546	0	26	0.0	-15.17	251.31	3.82	-11.35
CC1=CC=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743547	0	28	0.0	-9.46	247.51	3.13	-6.33
CC1=CC(C)=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743548	0	31	0.0	-10.20	269.88	4.02	-6.18
CN(C(=O)CCC1CCCC1)S(=O)(=O)C(F)F	REAL250004743549	0	34	0.0	-8.47	280.69	4.02	-4.45
CCOC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743550	0	32	0.0	-16.75	280.99	3.66	-13.09
CN(C(=O)C1=CC=CC(F)=C1)S(=O)(=O)C(F)F	REAL250004743551	0	25	0.0	-13.43	236.77	3.46	-9.97
CN(C(=O)C1=CC=CS1)S(=O)(=O)C(F)F	REAL250004743552	0	22	0.0	-10.94	220.73	2.36	-8.58
CN(C(=O)C1=CC=C(F)C=C1F)S(=O)(=O)C(F)F	REAL250004743553	0	25	0.0	-11.42	241.44	2.67	-8.75
CC1=NN(C)C(C)=C1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743554	0	34	0.0	-14.16	291.28	2.24	-11.92
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=NN1C	REAL250004743555	0	28	0.0	-13.62	249.92	1.60	-12.02
CC1=NN(CCC(=O)N(C)S(=O)(=O)C(F)F)C(C)=C1	REAL250004743556	0	34	0.0	-12.68	296.14	2.56	-10.12
CCCC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NN1	REAL250004743557	0	31	0.0	-15.49	278.92	2.68	-12.81
CCCC1=NNC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743557	1	31	0.0	-11.56	275.71	2.51	-9.05
CN(C(=O)C1=C2N=CC=CN2N=C1)S(=O)(=O)C(F)F	REAL250004743558	0	27	0.0	-18.71	251.73	1.40	-17.31
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743559	0	31	0.0	-11.54	273.41	4.88	-6.66
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(C)=C1	REAL250004743560	0	31	0.0	-9.46	262.13	3.81	-5.65
CN(C(=O)CC1=CC=CC=C1F)S(=O)(=O)C(F)F	REAL250004743561	0	28	0.0	-11.96	256.50	3.53	-8.43
CC1=CC=CC=C1OCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743562	0	32	0.0	-11.70	280.22	4.16	-7.54
CC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743563	0	28	0.0	-10.11	248.52	3.36	-6.75
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1C	REAL250004743564	0	31	0.0	-10.54	265.49	3.89	-6.65
CN(C(=O)CSC1=CC=NC=C1)S(=O)(=O)C(F)F	REAL250004743565	0	28	0.0	-11.52	267.77	2.32	-9.20
CC(OC1=CC=CC=C1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743566	0	32	0.0	-15.96	280.65	4.40	-11.56
COC1=CC=CC(CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743567	0	32	0.0	-11.64	280.74	2.79	-8.85
CN(C(=O)CCC1CCCCC1)S(=O)(=O)C(F)F	REAL250004743568	0	37	0.0	-8.39	296.27	4.56	-3.83
CN(C(=O)CCCC1=CC=CS1)S(=O)(=O)C(F)F	REAL250004743569	0	31	0.0	-9.81	284.33	4.18	-5.63
CCC1=C(C)C=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743570	0	31	0.0	-11.06	282.30	4.54	-6.52
CCC1=C(C)SC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743571	0	31	0.0	-10.59	281.37	4.43	-6.16
CC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743572	0	27	0.0	-16.28	253.84	1.81	-14.47
CN(C(=O)C1=CN(C)N=C1)S(=O)(=O)C(F)F	REAL250004743573	0	25	0.0	-12.41	230.17	0.38	-12.03
CN(C(=O)CCN1C(=O)CCC1=O)S(=O)(=O)C(F)F	REAL250004743574	0	31	0.0	-16.33	277.94	0.95	-15.38
CC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743575	0	27	0.0	-19.08	264.18	2.91	-16.17
CN(C(=O)C1CCCN(C(N)=O)C1)S(=O)(=O)C(F)F	REAL250004743576	0	34	0.0	-19.24	285.60	0.16	-19.08
CN(C(=O)C1CC=CCC1)S(=O)(=O)C(F)F	REAL250004743577	0	29	0.0	-11.28	248.28	3.72	-7.56
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)O1	REAL250004743578	0	28	0.0	-10.63	247.14	2.20	-8.43
CC1=CC=CC=C1C=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743579	0	32	0.0	-13.22	284.40	5.55	-7.67
CC1=CC=CC(OCC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743580	0	32	0.0	-11.40	284.43	4.19	-7.21
CN(C(=O)COC1=CC=C(F)C=C1)S(=O)(=O)C(F)F	REAL250004743581	0	29	0.0	-11.25	266.56	3.50	-7.75
CN(C(=O)C1=CC=C(Cl)S1)S(=O)(=O)C(F)F	REAL250004743582	0	22	0.0	-9.99	237.74	2.97	-7.02
CC1=CC=CC(C=CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743583	0	32	0.0	-13.30	288.25	5.70	-7.60
CC(=O)N1CCC(C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004743584	0	35	0.0	-26.22	292.69	2.69	-23.53
CC1=CC=CC=C1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743585	0	31	0.0	-10.27	264.25	3.86	-6.41
CN(C(=O)C1=CC=C2CCCC2=C1)S(=O)(=O)C(F)F	REAL250004743586	0	32	0.0	-15.59	276.90	5.38	-10.21
CC1=NOC(C)=C1CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743587	0	33	0.0	-13.42	292.66	3.16	-10.26
COCC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743588	0	32	0.0	-12.98	285.58	3.17	-9.81
CN(C(=O)C1=CC=C(C(N)=O)C=C1)S(=O)(=O)C(F)F	REAL250004743589	0	29	0.0	-19.10	264.98	0.21	-18.89
CN(C(=O)CCC1=CC=CC=C1F)S(=O)(=O)C(F)F	REAL250004743590	0	31	0.0	-10.41	278.17	4.34	-6.07
CN(C(=O)CSCC#N)S(=O)(=O)C(F)F	REAL250004743591	0	23	0.0	-17.11	237.99	1.71	-15.40
CN(C(=O)C1=CC2=CC=CC=C2O1)S(=O)(=O)C(F)F	REAL250004743592	0	28	0.0	-14.43	261.92	4.39	-10.04
CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004743593	0	34	0.0	-9.35	289.24	4.82	-4.53
CN(C(=O)C1=CC=CN1C)S(=O)(=O)C(F)F	REAL250004743594	0	26	0.0	-9.63	227.34	1.92	-7.71
CN(C(=O)C1=CC2=C(CCC2)S1)S(=O)(=O)C(F)F	REAL250004743595	0	29	0.0	-15.79	266.56	4.42	-11.37
CC1=CC=C(C=CC(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743596	0	32	0.0	-17.17	288.68	5.71	-11.46
CCSCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743597	0	28	0.0	-8.80	259.60	2.64	-6.16
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743598	0	28	0.0	-10.82	257.96	3.58	-7.24
CN(C(=O)C1=CC=CC(C(N)=O)=C1)S(=O)(=O)C(F)F	REAL250004743599	0	29	0.0	-18.83	266.21	-0.41	-19.24
CN(C(=O)C1CCN(C)C(=O)C1)S(=O)(=O)C(F)F	REAL250004743600	0	32	0.0	-20.93	274.78	1.93	-19.00
CN(C(=O)C1=CN(C)C(=O)C=C1)S(=O)(=O)C(F)F	REAL250004743601	0	28	0.0	-16.01	253.43	1.31	-14.70
CN(C(=O)CCC1CCCO1)S(=O)(=O)C(F)F	REAL250004743602	0	32	0.0	-8.27	272.00	1.70	-6.57
CN(C(=O)C1COCCO1)S(=O)(=O)C(F)F	REAL250004743603	0	27	0.0	-18.65	238.64	0.26	-18.39
CN(C(=O)CN1C=C([N+](=O)[O-])C=N1)S(=O)(=O)C(F)F	REAL250004743604	0	27	0.0	-20.03	263.61	1.59	-18.44
CN(C(=O)CCC(C)(F)F)S(=O)(=O)C(F)F	REAL250004743605	0	27	0.0	-9.15	247.59	2.30	-6.85
CN(C(=O)COC1CCCCC1)S(=O)(=O)C(F)F	REAL250004743606	0	35	0.0	-10.31	287.70	3.54	-6.77
CN(C(=O)CCOCC(F)(F)F)S(=O)(=O)C(F)F	REAL250004743607	0	28	0.0	-11.08	268.50	1.03	-10.05
CCOCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743608	0	31	0.0	-10.35	268.05	1.29	-9.06
CC(C)OCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743609	0	31	0.0	-8.77	269.27	1.40	-7.37
CN(C(=O)C1=CN(C)C(=O)NC1=O)S(=O)(=O)C(F)F	REAL250004743610	0	28	0.0	-17.78	258.74	-1.21	-18.99
CC1=CNC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743611	0	26	0.0	-20.54	238.96	2.09	-18.45
CN(C(=O)C1=NOC2=C1CCCC2)S(=O)(=O)C(F)F	REAL250004743612	0	31	0.0	-10.66	270.58	4.10	-6.56
CN(C(=O)C=CC1=CC=NN1C)S(=O)(=O)C(F)F	REAL250004743613	0	29	0.0	-16.38	269.46	2.68	-13.70
CN(C(=O)COCC1CC1)S(=O)(=O)C(F)F	REAL250004743614	0	29	0.0	-10.85	257.47	2.46	-8.39
CN(C(=O)C1=NNC(C(C)(C)C)=C1)S(=O)(=O)C(F)F	REAL250004743615	0	34	0.0	-11.51	294.82	3.06	-8.45
CN(C(=O)C1=CC(C(C)(C)C)=NN1)S(=O)(=O)C(F)F	REAL250004743615	1	34	0.0	-11.62	292.53	2.93	-8.69
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743616	0	28	0.0	-10.34	248.50	3.37	-6.97
CN(C(=O)C1=CC2=CC=CC=C2C=C1)S(=O)(=O)C(F)F	REAL250004743617	0	31	0.0	-11.96	275.88	5.06	-6.90
CN(C(=O)CC1CCCC1)S(=O)(=O)C(F)F	REAL250004743618	0	31	0.0	-8.87	256.40	3.16	-5.71
CN(C(=O)CC1=CSC=C1)S(=O)(=O)C(F)F	REAL250004743619	0	25	0.0	-9.72	241.22	2.43	-7.29
CN(C(=O)C1=CC=CC(CC#N)=C1)S(=O)(=O)C(F)F	REAL250004743620	0	29	0.0	-16.67	273.92	3.97	-12.70
CCCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743621	0	33	0.0	-9.12	279.37	3.63	-5.49
CCOC(=O)NCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743622	0	32	0.0	-13.35	284.34	-0.79	-14.14
CC(=O)NCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743623	0	28	0.0	-16.08	251.51	-1.18	-17.26
CN(C(=O)CC1CCCO1)S(=O)(=O)C(F)F	REAL250004743624	0	29	0.0	-10.34	250.31	1.35	-8.99
COCCSCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743625	0	29	0.0	-10.80	271.64	0.95	-9.85
CN(C(=O)CCCC1CCCCC1)S(=O)(=O)C(F)F	REAL250004743626	0	40	0.0	-8.60	317.77	5.33	-3.27
CCOC1CC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743627	0	29	0.0	-9.70	259.95	1.24	-8.46
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743628	0	25	0.0	-14.91	236.86	2.80	-12.11
C=CCSCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743629	0	26	0.0	-10.61	248.44	2.42	-8.19
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)OC=C1	REAL250004743630	0	25	0.0	-11.90	232.63	2.54	-9.36
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)N1C	REAL250004743631	0	29	0.0	-9.51	246.28	2.38	-7.13
CN(C(=O)C1=CC([N+](=O)[O-])=CN1C)S(=O)(=O)C(F)F	REAL250004743632	0	28	0.0	-16.19	255.84	2.76	-13.43
CN(C(=O)C1=CC=C([N+](=O)[O-])N1C)S(=O)(=O)C(F)F	REAL250004743633	0	28	0.0	-10.06	253.49	3.48	-6.58
COCC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743634	0	29	0.0	-12.04	270.14	1.86	-10.18
CN(C(=O)C1=CC=C2OCCC2=C1)S(=O)(=O)C(F)F	REAL250004743635	0	30	0.0	-12.66	267.54	2.65	-10.01
CN(C(=O)C1=NNC(C2CC2)=C1)S(=O)(=O)C(F)F	REAL250004743636	0	29	0.0	-14.56	266.47	2.69	-11.87
CN(C(=O)C1=CC(C2CC2)=NN1)S(=O)(=O)C(F)F	REAL250004743636	1	29	0.0	-8.66	256.54	1.94	-6.72
CC(CC(=O)N(C)S(=O)(=O)C(F)F)CC(C)(C)C	REAL250004743637	0	39	0.0	-8.40	301.26	4.12	-4.28
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)N1C	REAL250004743638	0	32	0.0	-10.84	274.49	3.19	-7.65
CN(C(=O)CCC1=CC=CO1)S(=O)(=O)C(F)F	REAL250004743639	0	28	0.0	-9.94	256.24	2.50	-7.44
CN(C(=O)CCC1=CC=CS1)S(=O)(=O)C(F)F	REAL250004743640	0	28	0.0	-8.68	265.71	3.48	-5.20
CSC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743641	0	29	0.0	-11.95	270.63	4.46	-7.49
CN(C(=O)COCC1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004743642	0	32	0.0	-12.21	285.71	3.92	-8.29
CN(C(=O)COC1CCCC1)S(=O)(=O)C(F)F	REAL250004743643	0	32	0.0	-10.55	273.62	3.00	-7.55
CCC(=O)NC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743644	0	31	0.0	-12.83	274.54	0.53	-12.30
CN(C(=O)CCN1C=CC=N1)S(=O)(=O)C(F)F	REAL250004743645	0	28	0.0	-10.70	256.48	1.56	-9.14
CN(CC(=O)N(C)S(=O)(=O)C(F)F)S(C)(=O)=O	REAL250004743646	0	29	0.0	-13.74	266.51	-2.05	-15.79
CC(=O)N(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743647	0	28	0.0	-13.86	247.87	0.45	-13.41
CN(C(=O)CCCNC(=O)C1CC1)S(=O)(=O)C(F)F	REAL250004743648	0	35	0.0	-14.30	304.30	1.21	-13.09
CC(C)SCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743649	0	28	0.0	-10.26	253.91	2.50	-7.76
CCCCSCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743650	0	31	0.0	-10.35	280.96	3.46	-6.89
CN(C(=O)C1=CC(F)=CC=C1F)S(=O)(=O)C(F)F	REAL250004743651	0	25	0.0	-17.68	243.49	3.62	-14.06
CC1=CC(OCC(=O)N(C)S(=O)(=O)C(F)F)=NO1	REAL250004743652	0	28	0.0	-14.39	259.98	0.38	-14.01
CN(C(=O)CCN1C=CC=CC1=O)S(=O)(=O)C(F)F	REAL250004743653	0	31	0.0	-17.63	276.40	2.57	-15.06
CN(C(=O)CCCCNC(N)=O)S(=O)(=O)C(F)F	REAL250004743654	0	33	0.0	-16.99	287.73	-2.40	-19.39
CN(C(=O)CSC(C)(C)C)S(=O)(=O)C(F)F	REAL250004743655	0	31	0.0	-9.60	270.30	3.05	-6.55
CC1=NOC(C)=C1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743656	0	30	0.0	-12.90	267.48	2.25	-10.65
CN(C(=O)C1CC(=O)N(C2CC2)C1)S(=O)(=O)C(F)F	REAL250004743657	0	33	0.0	-26.96	287.01	2.96	-24.00
CN(C(=O)C1=C2NN=CC2=CC=C1)S(=O)(=O)C(F)F	REAL250004743658	0	28	0.0	-12.57	252.62	1.44	-11.13
CN(C(=O)C1=CC=CC2=CNN=C21)S(=O)(=O)C(F)F	REAL250004743658	1	28	0.0	-16.92	253.20	1.47	-15.45
CN(C(=O)C1CC1(Cl)Cl)S(=O)(=O)C(F)F	REAL250004743659	0	22	0.0	-16.55	241.63	3.30	-13.25
CSCC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743660	0	29	0.0	-15.55	281.56	4.03	-11.52
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743661	0	28	0.0	-10.10	264.51	3.91	-6.19
CCN1C(C)=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1C	REAL250004743662	0	35	0.0	-10.43	296.23	4.07	-6.36
CN(C(=O)C1=CC=CC([N+](=O)[O-])=C1)S(=O)(=O)C(F)F	REAL250004743663	0	27	0.0	-23.79	257.11	4.02	-19.77
CCCCCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743664	0	39	0.0	-8.26	320.18	5.18	-3.08
COC1=CC=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743665	0	29	0.0	-14.01	261.07	3.26	-10.75
CCCCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743666	0	36	0.0	-8.62	301.57	4.49	-4.13
CCCCCCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743667	0	42	0.0	-8.57	344.57	6.05	-2.52
COC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004743668	0	32	0.0	-19.30	284.55	3.95	-15.35
CN(C(=O)CCCC1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004743669	0	34	0.0	-9.94	294.09	5.08	-4.86
CC(C)C1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NN1	REAL250004743670	0	31	0.0	-11.67	275.63	2.56	-9.11
CC(C)C1=NNC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743670	1	31	0.0	-15.66	272.98	2.31	-13.35
CN(C(=O)C1=CN2C=CC=CC2=N1)S(=O)(=O)C(F)F	REAL250004743671	0	28	0.0	-16.72	261.05	4.96	-11.76
CCCSCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743672	0	28	0.0	-9.92	257.25	2.67	-7.25
CC(=CC(=O)N(C)S(=O)(=O)C(F)F)C1CC1	REAL250004743673	0	29	0.0	-8.98	249.24	3.20	-5.78
CN(C(=O)C1=CNC(C(N)=O)=C1)S(=O)(=O)C(F)F	REAL250004743674	0	27	0.0	-17.97	253.47	-1.91	-19.88
CN(C(=O)CN1C=CC([N+](=O)[O-])=N1)S(=O)(=O)C(F)F	REAL250004743675	0	27	0.0	-20.52	264.41	2.64	-17.88
CN(C(=O)C1=CC=CC2=C1OCO2)S(=O)(=O)C(F)F	REAL250004743676	0	28	0.0	-16.72	256.70	2.24	-14.48
CN(C(=O)C=C(C1CC1)C1CC1)S(=O)(=O)C(F)F	REAL250004743677	0	33	0.0	-7.54	275.15	4.50	-3.04
CC(=CC(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004743678	0	32	0.0	-8.67	284.97	4.88	-3.79
CN(C(=O)C=C1CCCC1)S(=O)(=O)C(F)F	REAL250004743679	0	29	0.0	-15.53	251.92	4.03	-11.50
CCOC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743680	0	32	0.0	-13.74	281.68	3.61	-10.13
CN(C(=O)CCC1=CN(C)N=C1)S(=O)(=O)C(F)F	REAL250004743681	0	31	0.0	-14.01	277.61	2.09	-11.92
CN(C(=O)C1=C(Cl)N=CS1)S(=O)(=O)C(F)F	REAL250004743682	0	21	0.0	-20.50	229.75	0.94	-19.56
CN(C(=O)CCC1=NC=CS1)S(=O)(=O)C(F)F	REAL250004743683	0	27	0.0	-11.12	260.27	1.51	-9.61
CC(C)CCSCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743684	0	34	0.0	-10.24	298.53	3.97	-6.27
CCOC(CC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743685	0	31	0.0	-8.22	256.84	2.18	-6.04
CC(C)COC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743686	0	34	0.0	-18.85	288.88	3.42	-15.43
CCCC(C)=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743687	0	31	0.0	-14.30	268.94	4.12	-10.18
CC1=CC=C(CC(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743688	0	28	0.0	-10.31	263.34	3.40	-6.91
CCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)SC=C1	REAL250004743689	0	28	0.0	-14.49	256.45	3.57	-10.92
CN(C(=O)C1=CC(C(N)=O)=CS1)S(=O)(=O)C(F)F	REAL250004743690	0	26	0.0	-20.64	256.97	-0.91	-21.55
CN(C(=O)CS(C)(=O)=O)S(=O)(=O)C(F)F	REAL250004743691	0	24	0.0	-22.40	234.95	-2.41	-24.81
CCC1=NC(CC(=O)N(C)S(=O)(=O)C(F)F)=CS1	REAL250004743692	0	30	0.0	-13.36	280.88	2.26	-11.10
CC(OCC1CC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743693	0	32	0.0	-19.68	279.74	3.54	-16.14
CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1CC1	REAL250004743694	0	31	0.0	-8.19	262.28	3.42	-4.77
CC1CCCCC1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743695	0	37	0.0	-7.72	288.38	4.24	-3.48
CN(C(=O)CC(C1CC1)C1CC1)S(=O)(=O)C(F)F	REAL250004743696	0	35	0.0	-8.12	291.64	4.78	-3.34
CCC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743697	0	27	0.0	-17.00	259.14	2.03	-14.97
C=CCCOCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743698	0	29	0.0	-11.07	259.99	2.21	-8.86
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(=O)N1	REAL250004743699	0	28	0.0	-19.71	255.52	1.06	-18.65
COCCOCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743700	0	32	0.0	-11.59	280.16	-0.21	-11.80
CN(C(=O)C1CNC(=O)C1)S(=O)(=O)C(F)F	REAL250004743701	0	26	0.0	-23.29	237.01	-1.06	-24.35
CC(C)CCOCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743702	0	34	0.0	-11.11	288.58	2.98	-8.13
COCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743703	0	31	0.0	-9.97	267.67	1.11	-8.86
CN(C(=O)C1=CSC(C2CC2)=N1)S(=O)(=O)C(F)F	REAL250004743704	0	28	0.0	-13.05	267.92	3.58	-9.47
C=CCCOC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743705	0	32	0.0	-14.20	284.17	3.31	-10.89
CN(C(=O)C1=CC=C2COCC2=C1)S(=O)(=O)C(F)F	REAL250004743706	0	30	0.0	-12.99	267.77	2.80	-10.19
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743707	0	24	0.0	-11.97	238.20	1.23	-10.74
CN(C(=O)C=CC1=CSC=N1)S(=O)(=O)C(F)F	REAL250004743708	0	25	0.0	-16.42	253.66	2.22	-14.20
CCC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743709	0	30	0.0	-15.91	275.32	2.56	-13.35
CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1CCCCC1	REAL250004743710	0	40	0.0	-7.53	305.56	4.88	-2.65
CN(C(=O)C1=CC=NN1C)S(=O)(=O)C(F)F	REAL250004743711	0	25	0.0	-9.50	222.36	0.34	-9.16
CN(C(=O)C1=CC=C(C(N)=O)N=C1)S(=O)(=O)C(F)F	REAL250004743712	0	28	0.0	-14.04	258.71	-2.24	-16.28
CN(C(=O)CC1=CN(C)N=C1)S(=O)(=O)C(F)F	REAL250004743713	0	28	0.0	-14.03	256.35	1.40	-12.63
CCN1N=C(C)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743714	0	31	0.0	-12.02	262.98	1.74	-10.28
CC1=CC=CC(CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743715	0	31	0.0	-10.70	272.47	4.15	-6.55
CN(C(=O)C1CCCCCC1)S(=O)(=O)C(F)F	REAL250004743716	0	34	0.0	-7.53	260.12	3.49	-4.04
CN(C(=O)C1=CC=CC(F)=C1F)S(=O)(=O)C(F)F	REAL250004743717	0	25	0.0	-15.00	241.35	2.65	-12.35
CC1CCCC(CC(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743718	0	37	0.0	-8.22	287.63	4.23	-3.99
CN(C(=O)C1=CC=C(C(F)F)C=C1)S(=O)(=O)C(F)F	REAL250004743719	0	28	0.0	-16.71	263.85	4.34	-12.37
CC(C)C1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=CS1	REAL250004743720	0	30	0.0	-10.69	280.46	3.51	-7.18
CCCC(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743721	0	33	0.0	-8.18	272.35	3.36	-4.82
CC1=NOC(C)=C1C(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743722	0	33	0.0	-22.24	280.53	3.27	-18.97
CCSC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004743723	0	34	0.0	-8.47	282.34	3.66	-4.81
CC(C)CC(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743724	0	36	0.0	-8.45	288.97	3.81	-4.64
CCCCCCC(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743725	0	42	0.0	-7.88	334.00	5.63	-2.25
CC1=CC=C(F)C(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743726	0	28	0.0	-14.96	259.18	4.25	-10.71
CN(C(=O)CCN1CCCC1=O)S(=O)(=O)C(F)F	REAL250004743727	0	32	0.0	-14.79	277.27	1.57	-13.22
CC1=CC=C(C)C(CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743728	0	34	0.0	-10.44	291.61	4.66	-5.78
CN(C(=O)C1CCCOC1)S(=O)(=O)C(F)F	REAL250004743729	0	29	0.0	-11.03	247.22	1.39	-9.64
CN(C(=O)C1=CSC=N1)S(=O)(=O)C(F)F	REAL250004743730	0	21	0.0	-11.53	217.38	1.49	-10.04
CN(C(=O)CC1CC2CCC1C2)S(=O)(=O)C(F)F	REAL250004743731	0	35	0.0	-8.26	279.16	4.15	-4.11
CN(C(=O)CCCN1C=CC=N1)S(=O)(=O)C(F)F	REAL250004743732	0	31	0.0	-14.27	275.09	2.27	-12.00
CCOCCOC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743733	0	35	0.0	-16.19	305.35	2.18	-14.01
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)N=CO1	REAL250004743734	0	24	0.0	-14.64	228.17	0.16	-14.48
CC1=CC=C(C(C)C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743735	0	34	0.0	-17.76	290.76	5.38	-12.38
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1Cl	REAL250004743736	0	28	0.0	-11.19	267.11	3.90	-7.29
CN(C(=O)C1=CC=CN(C)C1=O)S(=O)(=O)C(F)F	REAL250004743737	0	28	0.0	-19.41	254.07	1.58	-17.83
CN(C(=O)C1=CC=CC(C(F)F)=C1)S(=O)(=O)C(F)F	REAL250004743738	0	28	0.0	-21.50	263.07	4.29	-17.21
CN(C(=O)C1CCC2=CC=CC=C21)S(=O)(=O)C(F)F	REAL250004743739	0	32	0.0	-10.54	269.81	4.66	-5.88
COC(=O)NCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743740	0	29	0.0	-15.05	265.11	-1.67	-16.72
CC(=O)N1CCCC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743741	0	35	0.0	-15.74	293.03	2.69	-13.05
CC1=CC=CC=C1CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743742	0	34	0.0	-9.47	287.98	4.78	-4.69
COC(=O)NCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743743	0	32	0.0	-13.37	284.32	-0.97	-14.34
CN(C(=O)CC1=CCCCC1)S(=O)(=O)C(F)F	REAL250004743744	0	32	0.0	-8.89	270.00	3.81	-5.08
CN(C(=O)CCCC(C)(C)C)S(=O)(=O)C(F)F	REAL250004743745	0	36	0.0	-8.47	289.23	3.73	-4.74
CCC(CC(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004743746	0	36	0.0	-7.46	271.29	3.32	-4.14
CN(C(=O)C1=CN=C(C2CC2)S1)S(=O)(=O)C(F)F	REAL250004743747	0	28	0.0	-12.41	267.46	3.06	-9.35
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC=C1F	REAL250004743748	0	28	0.0	-10.71	253.84	3.39	-7.32
CN(C(=O)COCC1CCCO1)S(=O)(=O)C(F)F	REAL250004743749	0	33	0.0	-13.26	285.75	1.42	-11.84
CN(C(=O)C1=COC2=CC=CC=C12)S(=O)(=O)C(F)F	REAL250004743750	0	28	0.0	-11.70	253.61	3.03	-8.67
CN(C(=O)C1COC2=CC=CC=C21)S(=O)(=O)C(F)F	REAL250004743751	0	30	0.0	-17.25	271.10	3.44	-13.81
CN(C(=O)C=CC1CCOCC1)S(=O)(=O)C(F)F	REAL250004743752	0	33	0.0	-14.25	284.98	3.03	-11.22
CN(C(=O)CCCS(C)(=O)=O)S(=O)(=O)C(F)F	REAL250004743753	0	30	0.0	-20.74	276.16	-1.18	-21.92
CC1=NN(C)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743754	0	28	0.0	-20.89	252.30	1.76	-19.13
CSC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743755	0	26	0.0	-10.76	257.81	3.17	-7.59
CC(CC1=CC=CC=C1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743756	0	34	0.0	-8.64	289.45	4.85	-3.79
CCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004743757	0	28	0.0	-12.09	251.69	1.25	-10.84
COC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004743758	0	27	0.0	-14.72	253.41	-2.60	-17.32
CN(C(=O)C1=CN2C=NN=C2C=C1)S(=O)(=O)C(F)F	REAL250004743759	0	27	0.0	-17.07	251.41	3.78	-13.29
CC1CCCCC1OCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743760	0	38	0.0	-10.23	305.36	4.28	-5.95
CN(C(=O)CC1CCOCC1)S(=O)(=O)C(F)F	REAL250004743761	0	32	0.0	-8.99	262.47	1.36	-7.63
CN(C(=O)CCC1=CSC=N1)S(=O)(=O)C(F)F	REAL250004743762	0	27	0.0	-10.73	256.90	1.32	-9.41
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC=C1F	REAL250004743763	0	31	0.0	-11.73	274.47	4.74	-6.99
CCNC(=O)CCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743764	0	34	0.0	-17.55	296.68	0.54	-17.01
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(C)=C1	REAL250004743765	0	32	0.0	-10.33	270.15	2.44	-7.89
CN(C(=O)C1CC2=CC=CC=C21)S(=O)(=O)C(F)F	REAL250004743766	0	29	0.0	-10.87	256.98	4.13	-6.74
CC1CCCC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743767	0	34	0.0	-7.65	270.82	3.69	-3.96
CC1=NN(C)C=C1CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743768	0	34	0.0	-13.53	296.10	2.64	-10.89
CC1=NC(CCC(=O)N(C)S(=O)(=O)C(F)F)=CS1	REAL250004743769	0	30	0.0	-10.90	278.85	2.03	-8.87
CN(C(=O)COC1CCOCC1)S(=O)(=O)C(F)F	REAL250004743770	0	33	0.0	-11.75	278.89	1.15	-10.60
CCCCC(CC)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743771	0	39	0.0	-7.78	308.67	4.67	-3.11
CC1CCCC(OCC(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743772	0	38	0.0	-10.46	306.45	4.24	-6.22
CN(C(=O)C1CCSCC1)S(=O)(=O)C(F)F	REAL250004743773	0	29	0.0	-14.07	256.93	3.53	-10.54
CC(C)N1C=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004743774	0	31	0.0	-12.58	275.98	3.32	-9.26
CC(CC1CCCCC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743775	0	40	0.0	-16.45	316.04	5.81	-10.64
CC1CCC(CC(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004743776	0	37	0.0	-7.88	284.52	4.16	-3.72
CC1=NOC(COCC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004743777	0	30	0.0	-15.70	277.28	-0.48	-16.18
CC(CC1CCCC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743778	0	37	0.0	-16.26	292.76	5.03	-11.23
CCC(CC1CCCC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743779	0	40	0.0	-7.31	304.05	4.90	-2.41
CN(C(=O)CCC1CCCCO1)S(=O)(=O)C(F)F	REAL250004743780	0	35	0.0	-9.05	287.20	2.42	-6.63
CCC(OC1CCCC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743781	0	38	0.0	-14.64	307.97	4.54	-10.10
CC(OC1CCCCC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743782	0	38	0.0	-14.58	311.16	4.64	-9.94
CC(OC1CCCC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743783	0	35	0.0	-19.75	293.71	4.02	-15.73
CN(C(=O)C1CC2CCC1O2)S(=O)(=O)C(F)F	REAL250004743784	0	30	0.0	-9.67	234.47	0.66	-9.01
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC(F)=C1	REAL250004743785	0	31	0.0	-17.49	275.25	4.75	-12.74
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)N=NN1C	REAL250004743786	0	27	0.0	-12.47	247.00	0.89	-11.58
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CS1	REAL250004743787	0	28	0.0	-8.84	259.88	3.35	-5.49
CN(C(=O)CCC(C)(C)C)S(=O)(=O)C(F)F	REAL250004743788	0	33	0.0	-8.52	270.13	2.97	-5.55
CN(C(=O)C1=CC2=C(C=CO2)S1)S(=O)(=O)C(F)F	REAL250004743789	0	25	0.0	-12.80	248.21	2.66	-10.14
CC1=CC=CC(C(C)C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743790	0	34	0.0	-17.98	290.26	5.35	-12.63
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CSC=C1	REAL250004743791	0	28	0.0	-13.02	262.33	3.76	-9.26
CCOC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC=N1	REAL250004743792	0	31	0.0	-14.72	280.58	1.14	-13.58
CCCCSCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743793	0	34	0.0	-8.41	302.67	4.32	-4.09
CN(C(=O)C=CC1CCCCC1)S(=O)(=O)C(F)F	REAL250004743794	0	35	0.0	-12.14	294.04	5.42	-6.72
CSCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743795	0	31	0.0	-9.88	278.74	3.28	-6.60
CN(C(=O)CC1CCOC1)S(=O)(=O)C(F)F	REAL250004743796	0	29	0.0	-9.78	245.60	0.52	-9.26
CC(=O)C1=CSC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743797	0	27	0.0	-25.37	264.77	2.87	-22.50
CC1CCC(C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004743798	0	34	0.0	-12.70	269.80	4.10	-8.60
CN(C(=O)C1=C2C=CC=CN2N=C1)S(=O)(=O)C(F)F	REAL250004743799	0	28	0.0	-20.11	259.76	3.29	-16.82
CN(C(=O)C1CCCCCCC1)S(=O)(=O)C(F)F	REAL250004743800	0	37	0.0	-15.00	276.53	4.58	-10.42
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CO1	REAL250004743801	0	28	0.0	-16.40	255.11	3.47	-12.93
CC1=CC(F)=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743802	0	28	0.0	-10.74	259.58	4.23	-6.51
CC1CCC(CCC(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743803	0	35	0.0	-8.23	293.45	2.44	-5.79
CCC(C)(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743804	0	33	0.0	-8.27	260.90	2.90	-5.37
CCCC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743805	0	30	0.0	-16.20	279.73	2.74	-13.46
CCCCCCC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743806	0	39	0.0	-16.02	318.02	5.64	-10.38
CN(C(=O)CCC1CCOCC1)S(=O)(=O)C(F)F	REAL250004743807	0	35	0.0	-10.39	287.41	2.18	-8.21
CC1=CC=C(C(C)C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743808	0	31	0.0	-15.89	277.09	4.25	-11.64
CN(C(=O)CCCC1CCCC1)S(=O)(=O)C(F)F	REAL250004743809	0	37	0.0	-8.65	302.19	4.79	-3.86
CN(C(=O)C1=NN(C)C(C2CC2)=C1)S(=O)(=O)C(F)F	REAL250004743810	0	32	0.0	-16.22	286.69	3.87	-12.35
CCCCCC(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743811	0	39	0.0	-8.67	314.70	4.86	-3.81
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCCC1	REAL250004743812	0	34	0.0	-7.20	272.27	3.66	-3.54
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(F)=C1	REAL250004743813	0	28	0.0	-19.71	256.48	4.14	-15.57
CC1=CSC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743814	0	25	0.0	-9.01	233.96	2.18	-6.83
CN(C(=O)CC1=CC(F)=CC=C1F)S(=O)(=O)C(F)F	REAL250004743815	0	28	0.0	-9.95	265.28	3.60	-6.35
CN(C(=O)C1=CC=C(C#N)S1)S(=O)(=O)C(F)F	REAL250004743816	0	23	0.0	-13.03	241.80	2.98	-10.05
CC1=CC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743817	0	28	0.0	-11.09	254.55	3.37	-7.72
CN(C(=O)CCC1CCC1)S(=O)(=O)C(F)F	REAL250004743818	0	31	0.0	-8.20	260.91	3.36	-4.84
CN(C(=O)C1=CN(CC(N)=O)N=N1)S(=O)(=O)C(F)F	REAL250004743819	0	28	0.0	-23.43	268.37	-2.46	-25.89
C=CCOCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743820	0	32	0.0	-11.37	283.33	1.89	-9.48
CN(C(=O)C1CC1C1CCCCC1)S(=O)(=O)C(F)F	REAL250004743821	0	38	0.0	-8.33	307.82	5.20	-3.13
CN(C(=O)CCC(F)(F)F)S(=O)(=O)C(F)F	REAL250004743822	0	24	0.0	-9.24	233.11	1.77	-7.47
CN(C(=O)CC1CCCCCC1)S(=O)(=O)C(F)F	REAL250004743823	0	37	0.0	-8.25	285.57	4.25	-4.00
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CN(C)N=C1	REAL250004743824	0	31	0.0	-12.47	269.23	1.82	-10.65
CN(C(=O)CCC1=COC=C1)S(=O)(=O)C(F)F	REAL250004743825	0	28	0.0	-10.97	256.23	2.34	-8.63
CN(C(=O)CCC1CCCOC1)S(=O)(=O)C(F)F	REAL250004743826	0	35	0.0	-9.64	287.33	2.19	-7.45
CC1=CC=CN=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743827	0	27	0.0	-11.69	244.52	2.01	-9.68
CN(C(=O)C1C(C)(C)C1(C)C)S(=O)(=O)C(F)F	REAL250004743828	0	34	0.0	-7.48	264.25	3.70	-3.78
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C(F)C=C1F	REAL250004743829	0	28	0.0	-9.40	258.78	3.35	-6.05
CN(C(=O)CCC1CCOC1)S(=O)(=O)C(F)F	REAL250004743830	0	32	0.0	-10.48	270.77	1.42	-9.06
CN(C(=O)C1=CC(C#N)=CS1)S(=O)(=O)C(F)F	REAL250004743831	0	23	0.0	-15.58	242.08	2.71	-12.87
CC(C)C1=NN(C)C(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743832	0	34	0.0	-8.77	284.58	2.20	-6.57
CC(C)C1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NN1C	REAL250004743833	0	34	0.0	-12.54	296.24	3.68	-8.86
COC1=CSC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743834	0	26	0.0	-16.86	249.90	1.61	-15.25
CC(C)CCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743835	0	39	0.0	-8.61	316.06	4.89	-3.72
CC1=CC=C(CCC(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743836	0	31	0.0	-10.06	278.15	3.33	-6.73
COC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004743837	0	28	0.0	-13.46	256.12	1.61	-11.85
CN(C(=O)COC1CCOC1)S(=O)(=O)C(F)F	REAL250004743838	0	30	0.0	-13.00	261.25	0.33	-12.67
CN(C(=O)C1CC12CCCC2)S(=O)(=O)C(F)F	REAL250004743839	0	32	0.0	-15.64	269.39	4.62	-11.02
CN(C(=O)C1CC(F)(F)C1)S(=O)(=O)C(F)F	REAL250004743840	0	25	0.0	-17.06	236.63	2.90	-14.16
CN(C(=O)C1=CN(C)C=C1)S(=O)(=O)C(F)F	REAL250004743841	0	26	0.0	-17.39	237.30	3.11	-14.28
CN(C(=O)CC1=CC=C(F)C=C1F)S(=O)(=O)C(F)F	REAL250004743842	0	28	0.0	-9.83	265.95	3.68	-6.15
CN(C(=O)CC1=CC=C(F)C(F)=C1)S(=O)(=O)C(F)F	REAL250004743843	0	28	0.0	-13.33	266.15	3.63	-9.70
CN(C(=O)CC1=C(F)C=CC=C1F)S(=O)(=O)C(F)F	REAL250004743844	0	28	0.0	-10.30	264.75	3.65	-6.65
CN(C(=O)CC1=CC=CC(F)=C1F)S(=O)(=O)C(F)F	REAL250004743845	0	28	0.0	-12.56	262.86	3.58	-8.98
CN(C(=O)CC1CCCCO1)S(=O)(=O)C(F)F	REAL250004743846	0	32	0.0	-9.49	265.46	2.19	-7.30
COC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC=C1F	REAL250004743847	0	29	0.0	-13.16	267.40	2.17	-10.99
CC1=CC(Cl)=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743848	0	28	0.0	-10.44	269.90	4.68	-5.76
COCC(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743849	0	31	0.0	-9.48	262.03	0.99	-8.49
CC(C)N1N=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743850	0	31	0.0	-11.68	262.00	1.87	-9.81
CN(C(=O)C1CCC(C)(C)CC1)S(=O)(=O)C(F)F	REAL250004743851	0	37	0.0	-15.87	291.23	4.76	-11.11
CN(C(=O)C1CCNC(=O)C1)S(=O)(=O)C(F)F	REAL250004743852	0	29	0.0	-19.66	253.96	-0.11	-19.77
CC1=NOC(CCC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004743853	0	29	0.0	-12.43	267.07	-0.01	-12.44
COC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743854	0	28	0.0	-11.21	271.68	2.79	-8.42
CC1=CC(F)=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1F	REAL250004743855	0	28	0.0	-15.91	264.26	4.22	-11.69
CCC1(C)CC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743856	0	31	0.0	-8.23	260.59	3.24	-4.99
CN(C(=O)C1CC12CCC2)S(=O)(=O)C(F)F	REAL250004743857	0	29	0.0	-11.86	255.35	4.15	-7.71
CC(C)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004743858	0	33	0.0	-10.01	287.88	4.53	-5.48
CCC(CC)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743859	0	33	0.0	-7.71	264.87	3.18	-4.53
CCC(=CC(=O)N(C)S(=O)(=O)C(F)F)CC	REAL250004743860	0	31	0.0	-10.64	267.65	4.06	-6.58
CC1=CN=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743861	0	27	0.0	-11.78	247.03	2.22	-9.56
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC=C1Cl	REAL250004743862	0	28	0.0	-10.64	267.11	3.90	-6.74
CC1CCC(CC(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743863	0	34	0.0	-8.27	277.74	3.84	-4.43
CC1CCC(=CC(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743864	0	32	0.0	-15.70	272.81	4.64	-11.06
CN(C(=O)C1CCSC1)S(=O)(=O)C(F)F	REAL250004743865	0	26	0.0	-16.44	241.35	3.01	-13.43
CN(C(=O)CCC1=NN=CN1)S(=O)(=O)C(F)F	REAL250004743866	0	27	0.0	-16.73	246.60	1.71	-15.02
CN(C(=O)CCC1=NNC=N1)S(=O)(=O)C(F)F	REAL250004743866	1	27	0.0	-14.74	247.18	1.32	-13.42
CN(C(=O)CC1CCSCC1)S(=O)(=O)C(F)F	REAL250004743867	0	32	0.0	-8.92	270.59	3.46	-5.46
CCOC(CC(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004743868	0	37	0.0	-9.78	301.87	3.39	-6.39
CC1=C(C)OC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743869	0	28	0.0	-15.00	257.95	3.48	-11.52
COC(=O)CC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743870	0	30	0.0	-12.27	265.24	2.55	-9.72
C=CCC(CC=C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743871	0	32	0.0	-11.69	278.79	4.28	-7.41
CN(C(=O)C1=CC=C(C2CC2)S1)S(=O)(=O)C(F)F	REAL250004743872	0	29	0.0	-15.30	272.31	4.70	-10.60
CCC1CCC(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743873	0	32	0.0	-15.71	273.84	3.14	-12.57
CC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1F	REAL250004743874	0	28	0.0	-15.41	255.89	4.13	-11.28
CCN1N=CC=C1C=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743875	0	32	0.0	-19.44	292.13	3.52	-15.92
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)N=C1	REAL250004743876	0	27	0.0	-11.28	249.18	3.40	-7.88
CC1=CC=C(CC(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743877	0	28	0.0	-12.78	256.78	2.54	-10.24
CCCC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004743878	0	36	0.0	-7.23	280.45	3.57	-3.66
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC(C)=C1F	REAL250004743879	0	31	0.0	-14.88	278.31	4.80	-10.08
CC(C)N1C=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743880	0	32	0.0	-11.64	266.79	3.44	-8.20
CC1=CC=C(Cl)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743881	0	28	0.0	-9.91	263.44	3.83	-6.08
COC1=NC=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743882	0	28	0.0	-12.04	252.36	-0.45	-12.49
CCOC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004743883	0	31	0.0	-12.51	280.54	0.49	-12.02
CC(C)[C@H]1CC[C@H](C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004743884	0	40	0.0	-7.54	309.24	4.87	-2.67
CN(CC(=O)N(C)S(=O)(=O)C(F)F)C(=O)C1CC1	REAL250004743885	0	32	0.0	-13.81	279.57	2.00	-11.81
CN(C(=O)CC1(C)CCCCC1)S(=O)(=O)C(F)F	REAL250004743886	0	37	0.0	-7.41	279.01	4.02	-3.39
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCOCC1	REAL250004743887	0	35	0.0	-12.95	282.15	2.55	-10.40
CN(C(=O)CC1=CC=CO1)S(=O)(=O)C(F)F	REAL250004743888	0	25	0.0	-12.88	234.17	1.64	-11.24
CN(C(=O)C1CSCCS1)S(=O)(=O)C(F)F	REAL250004743889	0	27	0.0	-12.10	260.75	3.53	-8.57
CSC(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743890	0	28	0.0	-8.66	254.88	2.37	-6.29
CCCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004743891	0	30	0.0	-12.82	274.38	2.11	-10.71
CC1=CC(F)=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743892	0	28	0.0	-9.19	247.13	3.21	-5.98
CCC(SC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743893	0	28	0.0	-16.45	251.54	3.06	-13.39
CC(C)C1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743894	0	30	0.0	-11.27	274.66	2.10	-9.17
CN(C(=O)COC1(C)CCC1)S(=O)(=O)C(F)F	REAL250004743895	0	32	0.0	-10.61	270.60	2.69	-7.92
CN(C(=O)C1CCCCO1)S(=O)(=O)C(F)F	REAL250004743896	0	29	0.0	-20.30	247.50	2.31	-17.99
CN(C(=O)C1=CC=C(C(N)=O)O1)S(=O)(=O)C(F)F	REAL250004743897	0	26	0.0	-17.62	253.57	-1.15	-18.77
CCC(=O)N1CCC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743898	0	35	0.0	-26.66	298.90	2.74	-23.92
CC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004743899	0	33	0.0	-12.22	281.86	2.75	-9.47
CN(C(=O)CC1CCC(C)(C)CC1)S(=O)(=O)C(F)F	REAL250004743900	0	40	0.0	-8.25	307.80	4.75	-3.50
CCC(C)OCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743901	0	31	0.0	-10.48	266.84	2.42	-8.06
CC1=CC(Cl)=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743902	0	28	0.0	-8.75	265.10	3.58	-5.17
CN(C(=O)CC1CCCCC1(C)C)S(=O)(=O)C(F)F	REAL250004743903	0	40	0.0	-7.53	297.43	4.39	-3.14
CN(C(=O)C1=C2CCCCN2N=C1)S(=O)(=O)C(F)F	REAL250004743904	0	32	0.0	-16.54	271.44	2.72	-13.82
CC1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)S1	REAL250004743905	0	27	0.0	-11.01	256.47	2.88	-8.13
CCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)SC=N1	REAL250004743906	0	27	0.0	-16.90	254.14	1.78	-15.12
CCCC1CC(C(=O)N(C)S(=O)(=O)C(F)F)CCO1	REAL250004743907	0	38	0.0	-18.54	303.38	3.55	-14.99
CN(C(=O)CCCC1=CSC=C1)S(=O)(=O)C(F)F	REAL250004743908	0	31	0.0	-10.52	286.97	4.10	-6.42
CC(=O)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743909	0	30	0.0	-18.02	268.42	3.10	-14.92
CC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743910	0	30	0.0	-14.87	271.81	3.85	-11.02
CC(=O)CCCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743911	0	38	0.0	-13.23	321.88	4.32	-8.91
CC1=CC=NC=C1C=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743912	0	31	0.0	-14.36	279.56	3.79	-10.57
CN(C(=O)C1=CC=NC(C2CC2)=C1)S(=O)(=O)C(F)F	REAL250004743913	0	31	0.0	-16.91	273.70	3.62	-13.29
CN(C(=O)C1CCCCS1)S(=O)(=O)C(F)F	REAL250004743914	0	29	0.0	-9.66	251.67	2.87	-6.79
CC1CCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743915	0	31	0.0	-8.07	246.78	2.82	-5.25
CCC(C)CCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743916	0	39	0.0	-8.59	312.80	4.76	-3.83
COCCCOCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743917	0	32	0.0	-13.50	283.18	0.76	-12.74
CCCCCC(CC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743918	0	39	0.0	-16.47	313.71	5.46	-11.01
CN(C(=O)C1=CC=CC(Cl)=N1)S(=O)(=O)C(F)F	REAL250004743919	0	24	0.0	-10.33	244.62	3.12	-7.21
CC1CC(C(=O)N(C)S(=O)(=O)C(F)F)CCC1=O	REAL250004743920	0	33	0.0	-21.91	274.41	3.36	-18.55
CN(C(=O)C1=NN(C(F)F)C=C1)S(=O)(=O)C(F)F	REAL250004743921	0	25	0.0	-13.51	248.42	2.11	-11.40
C=CCCOCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743922	0	38	0.0	-10.12	326.21	3.47	-6.65
CN(C(=O)COC(C)(C)C)S(=O)(=O)C(F)F	REAL250004743923	0	31	0.0	-10.32	259.74	2.06	-8.26
CN(C(=O)C(F)CC1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004743924	0	31	0.0	-16.99	284.73	5.35	-11.64
COCCCC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743925	0	34	0.0	-16.61	287.20	2.37	-14.24
CN(CC(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004743926	0	33	0.0	-10.10	283.15	3.67	-6.43
CSC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC=N1	REAL250004743927	0	28	0.0	-14.50	270.03	2.89	-11.61
CCCC(CCC)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743928	0	39	0.0	-8.37	310.87	4.66	-3.71
CN(C(=O)CCCC(F)(F)F)S(=O)(=O)C(F)F	REAL250004743929	0	27	0.0	-12.47	254.53	2.45	-10.02
CCCC(=CC(=O)N(C)S(=O)(=O)C(F)F)CCC	REAL250004743930	0	37	0.0	-10.45	309.57	5.66	-4.79
CC1CC(=O)CCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743931	0	33	0.0	-18.62	278.68	3.46	-15.16
CN(C(=O)C=C1CCSCC1)S(=O)(=O)C(F)F	REAL250004743932	0	30	0.0	-15.99	268.05	4.19	-11.80
CSC(C)CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743933	0	31	0.0	-10.14	276.55	3.16	-6.98
C#CCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743934	0	29	0.0	-10.18	261.28	3.34	-6.84
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(C)=N1	REAL250004743935	0	29	0.0	-10.40	259.96	0.96	-9.44
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)OC=N1	REAL250004743936	0	24	0.0	-12.68	227.62	-0.82	-13.50
CC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743937	0	27	0.0	-11.97	249.28	-0.06	-12.03
CC1=CC=CC(C)=C1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743938	0	34	0.0	-10.29	282.30	4.44	-5.85
CCC1=NN(C)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743939	0	31	0.0	-20.13	276.19	2.56	-17.57
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=NN1C(C)C	REAL250004743940	0	34	0.0	-16.16	290.41	3.08	-13.08
COCC(=O)N(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743941	0	32	0.0	-16.69	281.89	0.68	-16.01
CN(C(=O)CCC1=CC=CN=C1)S(=O)(=O)C(F)F	REAL250004743942	0	30	0.0	-12.09	270.32	2.61	-9.48
COC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1F	REAL250004743943	0	29	0.0	-15.90	264.34	1.90	-14.00
CN(C(=O)C1CCCC(C)(C)C1)S(=O)(=O)C(F)F	REAL250004743944	0	37	0.0	-11.68	290.89	4.69	-6.99
CN(C(=O)C1=CC2=CN=CN2C=C1)S(=O)(=O)C(F)F	REAL250004743945	0	28	0.0	-14.38	255.71	4.03	-10.35
CN(C(=O)C1=CC2=C[NH+]=CN2C=C1)S(=O)(=O)C(F)F	REAL250004743945	1	29	1.0	-50.58	261.12	5.38	-45.20
COC(=O)N[C@@H](C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743946	0	29	0.0	-16.28	265.24	-0.77	-17.05
CN(C(=O)CCC1=CC=NC=C1)S(=O)(=O)C(F)F	REAL250004743947	0	30	0.0	-11.23	267.47	2.53	-8.70
C#CCOCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743948	0	27	0.0	-11.49	252.34	1.07	-10.42
C=C(C)C(CC(=O)N(C)S(=O)(=O)C(F)F)OCC	REAL250004743949	0	35	0.0	-9.61	302.27	3.51	-6.10
CCC(CC)C(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743950	0	36	0.0	-11.11	280.59	4.17	-6.94
CC1=C(CCC(=O)N(C)S(=O)(=O)C(F)F)C=NN1C	REAL250004743951	0	34	0.0	-12.98	292.87	2.49	-10.49
COC1CCC(CC(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004743952	0	38	0.0	-9.42	304.20	2.99	-6.43
CC1CC(C(=O)N(C)S(=O)(=O)C(F)F)CCO1	REAL250004743953	0	32	0.0	-9.12	257.36	1.46	-7.66
CC1CCC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743954	0	31	0.0	-12.02	258.69	3.83	-8.19
CC1=C(C=CC(=O)N(C)S(=O)(=O)C(F)F)C=NN1C	REAL250004743955	0	32	0.0	-16.28	288.54	3.31	-12.97
CCC1=CC=C(C=CC(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004743956	0	32	0.0	-12.38	292.76	4.82	-7.56
CN(C)C1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC=N1	REAL250004743957	0	32	0.0	-13.64	281.99	2.52	-11.12
CN(C(=O)C1=CC=C2N=CNC2=N1)S(=O)(=O)C(F)F	REAL250004743958	0	27	0.0	-17.44	252.54	3.44	-14.00
CN(C(=O)C1=CC=C2N=CN=C2N1)S(=O)(=O)C(F)F	REAL250004743958	1	27	0.0	-18.25	250.15	1.84	-16.41
CN(C(=O)C1=CC2=NNN=C2N=C1)S(=O)(=O)C(F)F	REAL250004743959	0	26	0.0	-18.73	244.81	-0.12	-18.85
CN(C(=O)C1=CN=CN=C1)S(=O)(=O)C(F)F	REAL250004743960	0	23	0.0	-11.50	216.61	0.57	-10.93
CC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004743961	0	31	0.0	-10.22	283.56	4.52	-5.70
CN(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)N=C1	REAL250004743962	0	32	0.0	-15.28	280.27	3.17	-12.11
CC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)N=C1C	REAL250004743963	0	32	0.0	-9.95	280.07	0.88	-9.07
CN(C(=O)C1CC12CCOC2)S(=O)(=O)C(F)F	REAL250004743964	0	30	0.0	-14.41	261.78	2.17	-12.24
CN(C(=O)C1=CCOCC1)S(=O)(=O)C(F)F	REAL250004743965	0	27	0.0	-10.20	236.52	0.48	-9.72
CCC1=CC=C(CC(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004743966	0	34	0.0	-10.03	294.12	4.94	-5.09
CC#CCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743967	0	29	0.0	-10.80	261.79	3.54	-7.26
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)OC(C2CC2)=N1	REAL250004743968	0	31	0.0	-13.76	280.31	1.61	-12.15
CC(CCC(C)(C)C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743969	0	39	0.0	-16.13	308.52	4.99	-11.14
CN(C(=O)C1C=CCCC1)S(=O)(=O)C(F)F	REAL250004743970	0	29	0.0	-15.53	249.56	3.79	-11.74
CN(C(=O)CC1CCOC(C)(C)C1)S(=O)(=O)C(F)F	REAL250004743971	0	38	0.0	-9.85	299.62	2.63	-7.22
CN(C(=O)C1=COC(C(N)=O)=C1)S(=O)(=O)C(F)F	REAL250004743972	0	26	0.0	-26.71	249.23	-1.58	-28.29
CN(C(=O)C1CC2(CC(C#N)C2)C1)S(=O)(=O)C(F)F	REAL250004743973	0	33	0.0	-15.58	285.21	3.90	-11.68
CCC1CC(CC(=O)N(C)S(=O)(=O)C(F)F)CCO1	REAL250004743974	0	38	0.0	-9.78	306.83	3.07	-6.71
CN(C(=O)C1=CC=C2C=CNC2=N1)S(=O)(=O)C(F)F	REAL250004743975	0	28	0.0	-16.24	258.94	3.81	-12.43
CC1=NSC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743976	0	24	0.0	-15.63	235.09	1.73	-13.90
COC(=O)C1=NOC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004743977	0	27	0.0	-15.56	266.55	1.81	-13.75
CCC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NN1C	REAL250004743978	0	31	0.0	-16.85	277.68	3.20	-13.65
CN(C(=O)C1COCCN1C)S(=O)(=O)C(F)F	REAL250004743979	0	31	0.0	-16.00	260.56	-1.02	-17.02
C#CCCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743980	0	32	0.0	-11.43	285.15	4.15	-7.28
CC1CC(C)CC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004743981	0	37	0.0	-15.34	291.07	4.77	-10.57
CN(C(=O)C1CCC(C)(C)C1)S(=O)(=O)C(F)F	REAL250004743982	0	34	0.0	-6.91	268.46	3.48	-3.43
CCCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004743983	0	31	0.0	-11.71	273.19	2.01	-9.70
COC(C)CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743984	0	31	0.0	-10.14	268.19	1.23	-8.91
C[C@H](C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004743985	0	31	0.0	-8.69	267.12	4.17	-4.52
C[C@@H](C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004743986	0	31	0.0	-13.84	270.74	4.79	-9.05
CCC1CC(C(=O)N(C)S(=O)(=O)C(F)F)CCO1	REAL250004743987	0	35	0.0	-13.15	288.85	3.02	-10.13
CC(C)CN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004743988	0	34	0.0	-13.35	292.55	2.75	-10.60
CCC(C)C(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743989	0	33	0.0	-15.66	267.90	3.66	-12.00
CC(C)OCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743990	0	34	0.0	-10.32	288.33	2.04	-8.28
CN(C(=O)C1=NN2CCCOC2=C1)S(=O)(=O)C(F)F	REAL250004743991	0	30	0.0	-12.62	270.06	0.93	-11.69
CN(C(=O)C1CC2=CC=CC=C2C1)S(=O)(=O)C(F)F	REAL250004743992	0	32	0.0	-17.81	277.89	5.40	-12.41
COC1(CC(=O)N(C)S(=O)(=O)C(F)F)CCC1	REAL250004743993	0	32	0.0	-11.10	268.10	1.90	-9.20
CC1OCCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004743994	0	32	0.0	-11.81	264.22	2.05	-9.76
CC(=O)C(C)(C)CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004743995	0	35	0.0	-14.42	289.63	2.84	-11.58
CN(C(=O)C1=CC(Cl)=CS1)S(=O)(=O)C(F)F	REAL250004743996	0	22	0.0	-11.27	238.07	2.84	-8.43
CN(C(=O)CCC1=CC=NC=N1)S(=O)(=O)C(F)F	REAL250004743997	0	29	0.0	-10.93	264.64	2.41	-8.52
CN(C(=O)C1=CSC(Cl)=C1)S(=O)(=O)C(F)F	REAL250004743998	0	22	0.0	-11.94	238.34	3.03	-8.91
COC1CCC(C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004743999	0	35	0.0	-12.58	290.19	2.87	-9.71
CCN1C=C(CC(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004744000	0	31	0.0	-13.32	275.58	2.15	-11.17
CC(C)N1C=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004744001	0	31	0.0	-13.35	269.88	1.72	-11.63
CN(C(=O)C1CCCC(C(N)=O)C1)S(=O)(=O)C(F)F	REAL250004744002	0	35	0.0	-21.17	282.01	0.13	-21.04
CCC1=CC=CC=C1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744003	0	34	0.0	-9.98	281.59	4.50	-5.48
CC(=O)[C@@H]1C[C@H](C(=O)N(C)S(=O)(=O)C(F)F)C1(C)C	REAL250004744004	0	36	0.0	-12.47	285.50	4.52	-7.95
CN(C(=O)C=CC1=CC=CN1)S(=O)(=O)C(F)F	REAL250004744005	0	27	0.0	-18.60	252.35	2.95	-15.65
CC(=O)N1CC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744006	0	29	0.0	-14.60	259.28	0.47	-14.13
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CO1	REAL250004744007	0	25	0.0	-9.77	229.92	1.56	-8.21
COCCN1N=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744008	0	32	0.0	-11.70	272.23	0.00	-11.70
CN(C(=O)CC1=NNC=C1)S(=O)(=O)C(F)F	REAL250004744009	0	25	0.0	-14.36	230.13	-0.04	-14.40
CN(C(=O)CC1=CC=NN1)S(=O)(=O)C(F)F	REAL250004744009	1	25	0.0	-12.43	231.13	-0.18	-12.61
CC[C@H]1CC[C@H](C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744010	0	37	0.0	-15.68	293.87	5.01	-10.67
CC(C)C1(C)CC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744011	0	34	0.0	-7.98	271.62	3.66	-4.32
COCCN1C=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744012	0	32	0.0	-16.53	291.29	1.89	-14.64
COC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NN1C	REAL250004744013	0	29	0.0	-17.17	260.46	0.28	-16.89
CC1CC(C(=O)N(C)S(=O)(=O)C(F)F)CO1	REAL250004744014	0	29	0.0	-15.78	248.73	1.39	-14.39
CCN1N=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744015	0	28	0.0	-9.09	243.68	1.12	-7.97
CN(C(=O)C1=CC([N+](=O)[O-])=NN1C)S(=O)(=O)C(F)F	REAL250004744016	0	27	0.0	-14.68	248.01	1.80	-12.88
CN(C(=O)C1=CCCCCC1)S(=O)(=O)C(F)F	REAL250004744017	0	32	0.0	-7.83	261.53	3.31	-4.52
CN(C(=O)CC1=COC=C1)S(=O)(=O)C(F)F	REAL250004744018	0	25	0.0	-11.34	234.86	1.55	-9.79
CN(C(=O)CCN1C=CN=N1)S(=O)(=O)C(F)F	REAL250004744019	0	27	0.0	-14.06	250.29	0.33	-13.73
CN(C(=O)C1CCN(C)C1=O)S(=O)(=O)C(F)F	REAL250004744020	0	29	0.0	-14.15	255.46	1.31	-12.84
CN(C(=O)C1CCCC1(C)C)S(=O)(=O)C(F)F	REAL250004744021	0	34	0.0	-7.01	258.28	3.30	-3.71
CC(=O)CC(C)(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744022	0	35	0.0	-14.32	282.09	3.02	-11.30
CN(C(=O)C1=C2C=NC=CN2N=C1)S(=O)(=O)C(F)F	REAL250004744023	0	27	0.0	-15.69	250.23	1.36	-14.33
CCOC1CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744024	0	35	0.0	-9.44	294.45	2.50	-6.94
CN(C(=O)CCC1=CC=NN1C)S(=O)(=O)C(F)F	REAL250004744025	0	31	0.0	-13.02	275.75	1.93	-11.09
CN(C(=O)C1(F)CCCC1)S(=O)(=O)C(F)F	REAL250004744026	0	28	0.0	-14.12	243.30	3.24	-10.88
CCC1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=CO1	REAL250004744027	0	27	0.0	-13.30	252.16	0.85	-12.45
CCOC1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=CO1	REAL250004744028	0	28	0.0	-12.99	263.47	-0.30	-13.29
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC(Cl)=N1	REAL250004744029	0	27	0.0	-12.66	265.76	2.08	-10.58
CN(C(=O)CC1C=CCCC1)S(=O)(=O)C(F)F	REAL250004744030	0	32	0.0	-9.24	266.05	3.76	-5.48
CC(=O)CCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744031	0	29	0.0	-16.29	259.48	1.98	-14.31
CC1CCCC1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744032	0	34	0.0	-7.93	271.97	3.65	-4.28
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004744033	0	31	0.0	-8.89	262.84	4.04	-4.85
CN(C(=O)C1=CC=NC=N1)S(=O)(=O)C(F)F	REAL250004744034	0	23	0.0	-13.51	222.05	2.59	-10.92
CCOC1=CN=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004744035	0	30	0.0	-10.33	276.55	0.27	-10.06
CN(C(=O)CC1CC1(Cl)Cl)S(=O)(=O)C(F)F	REAL250004744036	0	25	0.0	-11.36	256.59	3.16	-8.20
CC1=CC(C)=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744037	0	30	0.0	-14.45	271.25	3.99	-10.46
CN(C(=O)C1CCC(F)C1)S(=O)(=O)C(F)F	REAL250004744038	0	28	0.0	-8.81	234.74	2.45	-6.36
CC1=C(C#N)C=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744039	0	29	0.0	-13.17	266.76	3.34	-9.83
CN(C(=O)C1CCCC(F)(F)C1)S(=O)(=O)C(F)F	REAL250004744040	0	31	0.0	-13.74	267.30	3.92	-9.82
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1C#N	REAL250004744041	0	29	0.0	-13.43	271.77	3.69	-9.74
CC1CC(C)C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744042	0	32	0.0	-16.14	265.78	2.94	-13.20
CN(C(=O)COC1=CSC=C1)S(=O)(=O)C(F)F	REAL250004744043	0	26	0.0	-10.86	253.85	2.48	-8.38
CN(C(=O)C1CC[NH+](C2CC2)CC1)S(=O)(=O)C(F)F	REAL250004744044	0	38	1.0	-50.58	299.83	4.84	-45.74
CN(C(=O)[C@H]1C[C@@H]1C(F)F)S(=O)(=O)C(F)F	REAL250004744045	0	25	0.0	-10.40	236.06	2.26	-8.14
CCCCC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744046	0	33	0.0	-11.58	277.36	4.12	-7.46
CN(C(=O)C1=CN=NN1C)S(=O)(=O)C(F)F	REAL250004744047	0	24	0.0	-10.34	217.65	-1.34	-11.68
CC1=C(Cl)C=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744048	0	28	0.0	-9.34	257.75	3.58	-5.76
CN(C(=O)C1CCCOCC1)S(=O)(=O)C(F)F	REAL250004744049	0	32	0.0	-11.30	261.96	2.11	-9.19
COC(C)(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744050	0	31	0.0	-10.48	253.84	1.76	-8.72
CN(C(=O)C1=NC=CS1)S(=O)(=O)C(F)F	REAL250004744051	0	21	0.0	-10.54	218.78	1.57	-8.97
CC1=C(C)SC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744052	0	27	0.0	-19.57	254.81	1.65	-17.92
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C(C#N)O1	REAL250004744053	0	26	0.0	-16.29	254.47	2.88	-13.41
CN(C(=O)CC1CCC(F)(F)C1)S(=O)(=O)C(F)F	REAL250004744054	0	31	0.0	-10.33	269.91	3.42	-6.91
CN(C(=O)CCCC1CCOCC1)S(=O)(=O)C(F)F	REAL250004744055	0	38	0.0	-9.52	306.01	2.86	-6.66
CN(C(=O)CC(C)(C)C#N)S(=O)(=O)C(F)F	REAL250004744056	0	28	0.0	-10.53	243.70	2.02	-8.51
CN(C(=O)C1CCC(F)(F)C1)S(=O)(=O)C(F)F	REAL250004744057	0	28	0.0	-18.69	250.12	3.34	-15.35
CC1=NC(CC(=O)N(C)S(=O)(=O)C(F)F)=C(C)S1	REAL250004744058	0	30	0.0	-13.19	280.37	1.99	-11.20
CC1=CSC(CCC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744059	0	30	0.0	-11.18	282.11	2.11	-9.07
CCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CO1	REAL250004744060	0	28	0.0	-10.06	253.02	2.16	-7.90
CN(C(=O)CC(C)(C)C(F)(F)F)S(=O)(=O)C(F)F	REAL250004744061	0	30	0.0	-7.80	262.26	2.74	-5.06
CN(C(=O)CC1CCCOC1)S(=O)(=O)C(F)F	REAL250004744062	0	32	0.0	-9.68	261.70	1.40	-8.28
CN(C(=O)CCC1=CN=CC=N1)S(=O)(=O)C(F)F	REAL250004744063	0	29	0.0	-11.09	264.46	0.75	-10.34
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CN1C	REAL250004744064	0	29	0.0	-11.07	254.98	2.64	-8.43
CC1COCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744065	0	32	0.0	-13.07	264.23	1.90	-11.17
CN(C(=O)C1CC2CCCC(C2)C1)S(=O)(=O)C(F)F	REAL250004744066	0	38	0.0	-11.54	287.92	5.09	-6.45
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NS1	REAL250004744067	0	24	0.0	-10.69	238.62	2.52	-8.17
CCC1=CN=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744068	0	30	0.0	-11.43	264.69	2.33	-9.10
CN(C)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744069	0	33	0.0	-16.96	281.41	3.77	-13.19
CN(C(=O)C1=COC(C2CC2)=N1)S(=O)(=O)C(F)F	REAL250004744070	0	28	0.0	-13.22	262.14	1.68	-11.54
CC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744071	0	27	0.0	-12.10	259.83	2.64	-9.46
CN(C(=O)CCOCC(F)F)S(=O)(=O)C(F)F	REAL250004744072	0	28	0.0	-12.57	261.94	0.88	-11.69
CC1C(=O)CCC1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744073	0	33	0.0	-10.91	277.80	2.83	-8.08
COC1CCCC(CC(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744074	0	38	0.0	-9.80	301.78	2.90	-6.90
CN(C(=O)C1CC2=CC=C(F)C=C21)S(=O)(=O)C(F)F	REAL250004744075	0	29	0.0	-17.76	268.50	5.04	-12.72
CN(C(=O)CCC(F)F)S(=O)(=O)C(F)F	REAL250004744076	0	24	0.0	-10.41	225.00	1.61	-8.80
CN(C(=O)CC1OCCCO1)S(=O)(=O)C(F)F	REAL250004744077	0	30	0.0	-11.43	256.44	0.97	-10.46
CN(C(=O)CC1OCCO1)S(=O)(=O)C(F)F	REAL250004744078	0	27	0.0	-10.94	241.14	0.16	-10.78
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC=N1	REAL250004744079	0	27	0.0	-16.18	248.13	2.33	-13.85
CN(C(=O)C1=CN(C(C)(C)C)N=N1)S(=O)(=O)C(F)F	REAL250004744080	0	33	0.0	-12.04	291.48	2.44	-9.60
CC1CCC(OCC(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744081	0	38	0.0	-10.50	306.45	4.23	-6.27
CN(C(=O)C1=C(C#N)N(C)N=C1)S(=O)(=O)C(F)F	REAL250004744082	0	26	0.0	-20.76	251.88	1.30	-19.46
CN(C(=O)C=CC1=CN(C)C=C1)S(=O)(=O)C(F)F	REAL250004744083	0	30	0.0	-18.08	276.00	4.77	-13.31
CCC(C)C(OC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744084	0	34	0.0	-13.77	278.88	2.86	-10.91
COC1=CN=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744085	0	27	0.0	-13.79	253.44	-0.18	-13.97
CN(C(=O)C[C@H]1CCOC1)S(=O)(=O)C(F)F	REAL250004744086	0	29	0.0	-10.77	248.14	0.67	-10.10
CN(C(=O)C1=C(Cl)OC=C1)S(=O)(=O)C(F)F	REAL250004744087	0	22	0.0	-10.05	222.66	1.25	-8.80
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(Cl)=C1	REAL250004744088	0	28	0.0	-17.77	264.75	4.50	-13.27
COC1=CC=C(CC(=O)N(C)S(=O)(=O)C(F)F)N=C1	REAL250004744089	0	31	0.0	-12.74	274.12	1.15	-11.59
CCC(C)CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744090	0	33	0.0	-8.63	272.19	3.23	-5.40
CN(C(=O)C1=C(CC(N)=O)OC=C1)S(=O)(=O)C(F)F	REAL250004744091	0	29	0.0	-17.40	269.31	-1.79	-19.19
CN(C(=O)C1=C2CCCC2=CO1)S(=O)(=O)C(F)F	REAL250004744092	0	29	0.0	-16.13	260.34	3.91	-12.22
CN(C(=O)C1=C2CCOCC2=CO1)S(=O)(=O)C(F)F	REAL250004744093	0	30	0.0	-16.91	267.28	1.95	-14.96
CCC1OCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744094	0	32	0.0	-9.33	258.36	1.51	-7.82
CC1=CN=C(COCC(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744095	0	31	0.0	-16.13	283.12	-0.54	-16.67
CN(C(=O)C1CCC(=O)N1C)S(=O)(=O)C(F)F	REAL250004744096	0	29	0.0	-21.19	257.26	1.37	-19.82
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)N=C(C(C)C)O1	REAL250004744097	0	33	0.0	-12.91	293.44	2.34	-10.57
CN(C(=O)CCCCC(C)(C)C)S(=O)(=O)C(F)F	REAL250004744098	0	39	0.0	-8.16	310.91	4.53	-3.63
CN(C(=O)CCCOC(C)(C)C)S(=O)(=O)C(F)F	REAL250004744099	0	37	0.0	-10.25	302.35	2.43	-7.82
CN(C(=O)C1CC(C)(C)C1)S(=O)(=O)C(F)F	REAL250004744100	0	31	0.0	-8.37	253.62	3.04	-5.33
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CS1	REAL250004744101	0	25	0.0	-10.58	243.65	2.66	-7.92
CC1=COC(C(=O)N(C)S(=O)(=O)C(F)F)=C1C	REAL250004744102	0	28	0.0	-10.89	254.18	3.19	-7.70
CN(C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004744103	0	32	0.0	-16.53	284.30	5.78	-10.75
CN(C(=O)COC(F)F)S(=O)(=O)C(F)F	REAL250004744104	0	22	0.0	-12.17	215.42	0.25	-11.92
CN(C(=O)C1=C(Cl)C=CS1)S(=O)(=O)C(F)F	REAL250004744105	0	22	0.0	-17.45	233.41	2.76	-14.69
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C(C(C)C)O1	REAL250004744106	0	34	0.0	-15.26	298.55	4.64	-10.62
CN(C(=O)COCC1=CC=NN1C)S(=O)(=O)C(F)F	REAL250004744107	0	32	0.0	-15.49	286.54	1.60	-13.89
CCCC1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=CO1	REAL250004744108	0	30	0.0	-13.04	273.66	1.62	-11.42
CN(C(=O)C1=COC(CC2CC2)=N1)S(=O)(=O)C(F)F	REAL250004744109	0	31	0.0	-10.55	284.62	2.44	-8.11
CN(C(=O)C1=NN(C)N=C1)S(=O)(=O)C(F)F	REAL250004744110	0	24	0.0	-15.47	231.76	0.30	-15.17
CN(C(=O)C1=CN2C=[NH+]C=C2C=C1)S(=O)(=O)C(F)F	REAL250004744111	0	29	1.0	-44.87	260.73	4.41	-40.46
CN(C(=O)C1=CN2C=NC=C2C=C1)S(=O)(=O)C(F)F	REAL250004744111	1	28	0.0	-18.51	256.51	4.82	-13.69
COCC1=NN(C)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744112	0	32	0.0	-15.94	287.21	-0.12	-16.06
CN(C(=O)C1=NN(C)C(Cl)=C1)S(=O)(=O)C(F)F	REAL250004744113	0	25	0.0	-14.90	252.81	2.30	-12.60
CN(C(=O)C=CC1(C)CCOCC1)S(=O)(=O)C(F)F	REAL250004744114	0	36	0.0	-13.93	294.56	3.19	-10.74
CN(C(=O)C1=CN(CC2CC2)N=N1)S(=O)(=O)C(F)F	REAL250004744115	0	31	0.0	-12.64	284.54	2.89	-9.75
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CS1	REAL250004744116	0	25	0.0	-9.19	236.81	2.37	-6.82
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NN1C(C)C	REAL250004744117	0	34	0.0	-12.34	297.65	3.95	-8.39
CN(C(=O)CCC1=NN(C)N=C1)S(=O)(=O)C(F)F	REAL250004744118	0	30	0.0	-12.94	269.45	0.46	-12.48
CCC(CC(F)(F)F)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744119	0	30	0.0	-14.96	263.21	3.39	-11.57
CN(C(=O)CC1CCC2CC21)S(=O)(=O)C(F)F	REAL250004744120	0	32	0.0	-8.17	266.02	3.90	-4.27
CC1=CC=C(F)C(CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744121	0	31	0.0	-12.44	280.79	4.29	-8.15
CC1=CN=CC(CCC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744122	0	33	0.0	-11.04	288.89	3.16	-7.88
CN(C(=O)CCC1=CN=CN=C1)S(=O)(=O)C(F)F	REAL250004744123	0	29	0.0	-11.74	262.23	2.31	-9.43
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)OC(C(C)C)=N1	REAL250004744124	0	33	0.0	-10.82	291.81	1.31	-9.51
CC(C)CC(CC(C)C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744125	0	42	0.0	-7.49	305.05	5.05	-2.44
CN(C(=O)CCCC(=O)C1CC1)S(=O)(=O)C(F)F	REAL250004744126	0	33	0.0	-15.24	291.39	3.66	-11.58
CN(C(=O)C1CC12CCSCC2)S(=O)(=O)C(F)F	REAL250004744127	0	33	0.0	-13.35	283.19	4.84	-8.51
CN(C(=O)CSC(F)F)S(=O)(=O)C(F)F	REAL250004744128	0	22	0.0	-11.01	227.32	1.37	-9.64
CC(=O)C1=CN(CC(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004744129	0	29	0.0	-15.76	271.97	-0.09	-15.85
CC(C)C[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744130	0	34	0.0	-15.84	290.40	4.97	-10.87
CN(C(=O)CCC1CCC(=O)N1)S(=O)(=O)C(F)F	REAL250004744131	0	32	0.0	-14.67	277.79	0.07	-14.60
CC1CCC(C(=O)N(C)S(=O)(=O)C(F)F)CC1C	REAL250004744132	0	37	0.0	-7.46	284.34	4.01	-3.45
C=C[C@@H]1OCC[C@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744133	0	30	0.0	-8.81	252.84	1.09	-7.72
CC(C)CCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744134	0	33	0.0	-8.94	275.46	3.35	-5.59
CCCC1CCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744135	0	37	0.0	-17.04	301.34	5.34	-11.70
CN(C(=O)C1=C(Cl)N(C)N=C1)S(=O)(=O)C(F)F	REAL250004744136	0	25	0.0	-16.97	246.55	1.46	-15.51
CN(C(=O)CCC(C)(C)[N+](=O)[O-])S(=O)(=O)C(F)F	REAL250004744137	0	32	0.0	-11.96	273.88	2.59	-9.37
CN(C(=O)CCCC(=O)C(C)(C)C)S(=O)(=O)C(F)F	REAL250004744138	0	38	0.0	-15.86	316.97	3.81	-12.05
CN(C(=O)C1=CSC(C#N)=C1)S(=O)(=O)C(F)F	REAL250004744139	0	23	0.0	-12.73	242.99	2.41	-10.32
CN(C(=O)C1=NSC=C1)S(=O)(=O)C(F)F	REAL250004744140	0	21	0.0	-10.78	217.25	1.67	-9.11
CCC1CCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744141	0	34	0.0	-7.80	268.75	3.84	-3.96
C#CCOC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744142	0	27	0.0	-17.40	254.53	2.56	-14.84
CN(C(=O)C=CC1CCOC1)S(=O)(=O)C(F)F	REAL250004744143	0	30	0.0	-17.76	267.07	2.22	-15.54
CN(C(=O)C1=NN2CCCC2=C1)S(=O)(=O)C(F)F	REAL250004744144	0	29	0.0	-13.99	259.82	2.80	-11.19
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C(C#N)N1	REAL250004744145	0	27	0.0	-14.05	254.90	2.15	-11.90
CN(C(=O)C1=C2CCCN2N=C1)S(=O)(=O)C(F)F	REAL250004744146	0	29	0.0	-14.25	250.80	0.99	-13.26
CN(C(=O)CSC1CC1)S(=O)(=O)C(F)F	REAL250004744147	0	26	0.0	-9.96	246.33	2.68	-7.28
CN(C(=O)CCC1=NN(C)C=C1)S(=O)(=O)C(F)F	REAL250004744148	0	31	0.0	-13.34	275.41	1.99	-11.35
CC1=C(CC(=O)N(C)S(=O)(=O)C(F)F)C=NN1C	REAL250004744149	0	31	0.0	-14.09	271.03	1.69	-12.40
CC1=CC(C#N)=CN=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744150	0	28	0.0	-9.73	266.69	2.08	-7.65
CN(C(=O)[C@H]1C[C@@H]1C1CC1)S(=O)(=O)C(F)F	REAL250004744151	0	29	0.0	-12.11	260.91	4.49	-7.62
COC1CCCC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744152	0	35	0.0	-8.72	280.60	2.20	-6.52
CCN1N=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744153	0	27	0.0	-11.58	253.06	1.13	-10.45
CNC(=O)NCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744154	0	30	0.0	-16.37	266.50	-2.47	-18.84
CN(C(=O)C1=NN(C(C)(C)C)C=N1)S(=O)(=O)C(F)F	REAL250004744155	0	33	0.0	-18.94	289.83	4.52	-14.42
CC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)(F)F	REAL250004744156	0	27	0.0	-22.40	242.14	2.65	-19.75
CCN1N=NC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744157	0	27	0.0	-9.85	238.81	-0.47	-10.32
CCN1N=C(C)C(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744158	0	30	0.0	-14.61	272.12	1.66	-12.95
CN(C(=O)CCN1C=NC=CC1=O)S(=O)(=O)C(F)F	REAL250004744159	0	30	0.0	-16.79	271.40	2.29	-14.50
CC(=O)C1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CS1	REAL250004744160	0	27	0.0	-15.51	258.93	2.27	-13.24
CN(C(=O)C1CC2CCC1CC2)S(=O)(=O)C(F)F	REAL250004744161	0	35	0.0	-15.82	272.34	4.54	-11.28
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CN1C(C)C	REAL250004744162	0	35	0.0	-10.88	290.70	4.04	-6.84
CN(C(=O)CC1(C#N)CC1)S(=O)(=O)C(F)F	REAL250004744163	0	26	0.0	-15.18	238.90	2.14	-13.04
CC1=CSC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744164	0	25	0.0	-15.36	241.36	3.08	-12.28
CCCC(OC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744165	0	31	0.0	-18.85	263.89	2.47	-16.38
CN(C(=O)C1=NN(C)C=C1)S(=O)(=O)C(F)F	REAL250004744166	0	25	0.0	-17.42	236.81	1.95	-15.47
CN(C(=O)C1=NC=CC=C1Cl)S(=O)(=O)C(F)F	REAL250004744167	0	24	0.0	-17.15	240.29	3.17	-13.98
CN(C(=O)C1=C(C2CC2)OC=N1)S(=O)(=O)C(F)F	REAL250004744168	0	28	0.0	-14.46	258.43	1.67	-12.79
CN(C(=O)C1=C(F)C=CS1)S(=O)(=O)C(F)F	REAL250004744169	0	22	0.0	-19.86	224.77	2.35	-17.51
COCC(C)C(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744170	0	34	0.0	-18.27	281.74	2.09	-16.18
CCC[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744171	0	31	0.0	-11.79	272.17	4.47	-7.32
CN(C(=O)C1=CN=CS1)S(=O)(=O)C(F)F	REAL250004744172	0	21	0.0	-17.07	214.70	0.50	-16.57
CN(C(=O)C1=C2OCCCN2N=C1)S(=O)(=O)C(F)F	REAL250004744173	0	30	0.0	-14.45	264.40	-0.45	-14.90
CC1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)O1	REAL250004744174	0	27	0.0	-13.83	249.68	0.91	-12.92
CN(C(=O)CCN1N=CN(C)C1=O)S(=O)(=O)C(F)F	REAL250004744175	0	31	0.0	-19.21	280.85	2.46	-16.75
CN(C(=O)CCCC1CC1)S(=O)(=O)C(F)F	REAL250004744176	0	31	0.0	-8.89	268.69	3.72	-5.17
CN(C(=O)CCC1=NC=CC=N1)S(=O)(=O)C(F)F	REAL250004744177	0	29	0.0	-13.05	262.57	1.50	-11.55
CN(C(=O)C1=CC2=CN=CC=C2O1)S(=O)(=O)C(F)F	REAL250004744178	0	27	0.0	-14.75	257.25	2.59	-12.16
CN(C(=O)CCC1=CN=CS1)S(=O)(=O)C(F)F	REAL250004744179	0	27	0.0	-10.84	260.21	1.62	-9.22
CC(C)N1C=C(C(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004744180	0	30	0.0	-14.36	272.01	1.88	-12.48
CN(C(=O)CC(C)(C)C1CC1)S(=O)(=O)C(F)F	REAL250004744181	0	34	0.0	-7.98	270.36	3.67	-4.31
CN(C(=O)CN1CCCCC1=O)S(=O)(=O)C(F)F	REAL250004744182	0	32	0.0	-11.13	274.61	1.82	-9.31
CCC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744183	0	30	0.0	-11.37	270.76	0.71	-10.66
CN(C(=O)C1=C(C2CC2)N=CO1)S(=O)(=O)C(F)F	REAL250004744184	0	28	0.0	-12.50	259.55	0.82	-11.68
CN(C(=O)C1(F)CCCCC1)S(=O)(=O)C(F)F	REAL250004744185	0	31	0.0	-12.95	257.69	3.78	-9.17
CN(C(=O)C1=CC=CC(C#N)=N1)S(=O)(=O)C(F)F	REAL250004744186	0	25	0.0	-15.69	247.68	3.00	-12.69
CC1=CC=C(CCC(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004744187	0	31	0.0	-8.81	287.60	4.28	-4.53
CN(C(=O)CC1CCCC(=O)N1)S(=O)(=O)C(F)F	REAL250004744188	0	32	0.0	-15.02	268.71	0.19	-14.83
CN(C(=O)C1CCCSC1)S(=O)(=O)C(F)F	REAL250004744189	0	29	0.0	-14.71	257.01	3.54	-11.17
CN(C(=O)C1=NN2CCOC2=C1)S(=O)(=O)C(F)F	REAL250004744190	0	27	0.0	-13.03	251.68	-0.17	-13.20
C#CC1=CC=CC=C1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744191	0	30	0.0	-10.38	279.03	4.65	-5.73
CC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)N=C1	REAL250004744192	0	33	0.0	-10.48	288.13	4.63	-5.85
CN(C(=O)C1=CN(C)N=N1)S(=O)(=O)C(F)F	REAL250004744193	0	24	0.0	-13.62	231.27	0.48	-13.14
C[C@H](CC1=CC=CC=C1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744194	0	34	0.0	-12.13	292.27	5.56	-6.57
CN(C(=O)C1=CN(CCF)N=C1)S(=O)(=O)C(F)F	REAL250004744195	0	28	0.0	-12.19	258.28	1.39	-10.80
COC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)N1	REAL250004744196	0	29	0.0	-9.46	267.03	2.10	-7.36
CN(C(=O)C1=CN=CN1C)S(=O)(=O)C(F)F	REAL250004744197	0	25	0.0	-11.68	222.59	1.49	-10.19
CCCC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744198	0	33	0.0	-10.98	292.25	1.48	-9.50
CC1=CC=C(CC(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004744199	0	30	0.0	-12.31	267.68	2.32	-9.99
CN(C(=O)C1(F)CCOC1)S(=O)(=O)C(F)F	REAL250004744200	0	26	0.0	-14.12	233.60	0.66	-13.46
CN(C(=O)C1(CCF)CC1)S(=O)(=O)C(F)F	REAL250004744201	0	28	0.0	-9.29	243.30	2.75	-6.54
CCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CN1C	REAL250004744202	0	32	0.0	-11.46	270.71	3.29	-8.17
CN(C(=O)CN1C=C(Cl)C=N1)S(=O)(=O)C(F)F	REAL250004744203	0	25	0.0	-13.23	248.32	1.36	-11.87
CN(C(=O)CC1(C)CCCC1)S(=O)(=O)C(F)F	REAL250004744204	0	34	0.0	-7.91	271.82	3.68	-4.23
CN(C(=O)COCC1=CC=NC=C1)S(=O)(=O)C(F)F	REAL250004744205	0	31	0.0	-13.82	280.58	2.16	-11.66
CN(C(=O)CCCCCC#N)S(=O)(=O)C(F)F	REAL250004744206	0	31	0.0	-16.78	278.72	3.37	-13.41
CN(C(=O)CC1(C(F)(F)F)CC1)S(=O)(=O)C(F)F	REAL250004744207	0	28	0.0	-8.63	251.81	2.56	-6.07
CCOC1CC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744208	0	32	0.0	-10.89	274.53	1.75	-9.14
CN(C(=O)COCC1=CC=CN=C1)S(=O)(=O)C(F)F	REAL250004744209	0	31	0.0	-14.54	283.42	2.21	-12.33
CN(C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1)S(=O)(=O)C(F)F	REAL250004744210	0	32	0.0	-18.49	288.73	3.59	-14.90
CN(C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1)S(=O)(=O)C(F)F	REAL250004744211	0	31	0.0	-13.75	280.29	4.00	-9.75
CN(C(=O)CC1CCC(=O)NC1)S(=O)(=O)C(F)F	REAL250004744212	0	32	0.0	-14.21	268.36	-0.25	-14.46
CN(C(=O)COCC1CCCC1)S(=O)(=O)C(F)F	REAL250004744213	0	35	0.0	-10.49	291.16	3.61	-6.88
CN(C(=O)CC1CC2CCC1O2)S(=O)(=O)C(F)F	REAL250004744214	0	33	0.0	-10.56	267.86	1.68	-8.88
CN(C(=O)C1=CCC(C)(C)CC1)S(=O)(=O)C(F)F	REAL250004744215	0	35	0.0	-10.80	278.97	4.53	-6.27
CC1CC=C(C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744216	0	32	0.0	-7.73	264.98	3.43	-4.30
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004744217	0	26	0.0	-12.26	244.02	1.89	-10.37
CN(C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2)S(=O)(=O)C(F)F	REAL250004744218	0	30	0.0	-21.41	255.96	1.95	-19.46
CC(CC1=CN(C)N=C1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744219	0	34	0.0	-15.23	294.86	3.27	-11.96
CC(C)CCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744220	0	36	0.0	-8.61	294.56	4.10	-4.51
CN(C(=O)C1C[C@H]2CC(=O)[C@@H]1C2)S(=O)(=O)C(F)F	REAL250004744221	0	31	0.0	-27.09	258.19	4.10	-22.99
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCC1	REAL250004744222	0	31	0.0	-7.67	257.53	3.11	-4.56
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NC=C1C#N	REAL250004744223	0	28	0.0	-15.29	267.99	3.67	-11.62
CCC(CC(F)F)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744224	0	30	0.0	-10.25	252.17	2.53	-7.72
CCC(C)(C)OCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744225	0	34	0.0	-10.04	279.78	2.75	-7.29
CN(C(=O)C1CC(C(C)(C)C)C1)S(=O)(=O)C(F)F	REAL250004744226	0	37	0.0	-8.20	292.85	4.06	-4.14
CC1=CN(C)N=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744227	0	28	0.0	-13.75	254.29	2.56	-11.19
CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1=CN(C)N=C1	REAL250004744228	0	34	0.0	-12.42	291.90	2.60	-9.82
CN(C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004744229	0	32	0.0	-9.70	281.75	4.90	-4.80
CN(C(=O)C1=CN=CC(Cl)=C1)S(=O)(=O)C(F)F	REAL250004744230	0	24	0.0	-9.74	238.49	1.42	-8.32
CC(=O)C1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004744231	0	26	0.0	-15.82	261.10	1.22	-14.60
CN(C(=O)C1=NN2CCCCC2=C1)S(=O)(=O)C(F)F	REAL250004744232	0	32	0.0	-16.42	278.11	3.60	-12.82
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)N(C)N=C1	REAL250004744233	0	28	0.0	-12.37	247.75	1.46	-10.91
COCC(C)(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744234	0	34	0.0	-9.89	278.27	1.63	-8.26
CN(C(=O)C1CCC(F)CC1)S(=O)(=O)C(F)F	REAL250004744235	0	31	0.0	-15.82	261.64	3.83	-11.99
CCC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744236	0	30	0.0	-10.33	268.99	3.99	-6.34
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)N=C1C	REAL250004744237	0	30	0.0	-14.51	266.80	3.88	-10.63
CC1=C(CCC(=O)N(C)S(=O)(=O)C(F)F)SC=N1	REAL250004744238	0	30	0.0	-10.87	279.01	2.11	-8.76
CN(C(=O)CC1CC(F)(F)C1)S(=O)(=O)C(F)F	REAL250004744239	0	28	0.0	-11.64	255.08	2.84	-8.80
CC(OC1=CC=CC=N1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744240	0	31	0.0	-14.53	279.30	2.08	-12.45
COC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=NN1C	REAL250004744241	0	29	0.0	-18.88	265.22	0.10	-18.78
COC(=O)[C@@H]1CC[C@H](C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744242	0	34	0.0	-12.82	282.32	2.90	-9.92
CCCN1CC(C(=O)N(C)S(=O)(=O)C(F)F)CC1=O	REAL250004744243	0	35	0.0	-21.21	299.29	2.85	-18.36
CN(C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])S(=O)(=O)C(F)F	REAL250004744244	0	24	0.0	-14.78	236.96	2.60	-12.18
CN(C(=O)C1CC2C=CC1C2)S(=O)(=O)C(F)F	REAL250004744245	0	30	0.0	-16.13	254.16	4.13	-12.00
COC(CC(C)C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744246	0	34	0.0	-13.84	286.08	3.12	-10.72
COCCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004744247	0	31	0.0	-15.07	286.89	0.42	-14.65
CN(C(=O)C1SCCCS1)S(=O)(=O)C(F)F	REAL250004744248	0	27	0.0	-13.21	257.90	3.61	-9.60
CN(C(=O)C1CCC2CC2C1)S(=O)(=O)C(F)F	REAL250004744249	0	32	0.0	-11.10	264.22	4.40	-6.70
CC1=C(F)C=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744250	0	28	0.0	-9.90	249.42	3.19	-6.71
CN(C(=O)C1=CC=C2NC=NC2=C1)S(=O)(=O)C(F)F	REAL250004744251	0	28	0.0	-16.94	257.51	2.45	-14.49
CN(C(=O)C1CCC(=O)N(C)C1)S(=O)(=O)C(F)F	REAL250004744252	0	32	0.0	-21.10	274.25	1.89	-19.21
CCN1CC(C(=O)N(C)S(=O)(=O)C(F)F)CCC1=O	REAL250004744253	0	35	0.0	-20.93	295.39	2.83	-18.10
CC(CC(=O)N(C)S(=O)(=O)C(F)F)N1C=CC=N1	REAL250004744254	0	31	0.0	-12.63	268.50	1.92	-10.71
CC1CCCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744255	0	34	0.0	-15.25	272.59	4.20	-11.05
C=CCCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004744256	0	31	0.0	-12.72	287.17	2.67	-10.05
CN(C(=O)C1CCCC(F)C1)S(=O)(=O)C(F)F	REAL250004744257	0	31	0.0	-7.59	257.45	3.17	-4.42
COCC1=NOC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744258	0	28	0.0	-12.98	255.09	-0.25	-13.23
CC1=C(C)CC(C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744259	0	35	0.0	-11.14	287.81	4.97	-6.17
CN(C(=O)C1CC2(CCC2)C1)S(=O)(=O)C(F)F	REAL250004744260	0	32	0.0	-8.02	267.77	3.77	-4.25
COC1=CC=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744261	0	28	0.0	-16.64	257.46	2.09	-14.55
CCN1C=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744262	0	28	0.0	-17.09	257.63	2.83	-14.26
CN(C(=O)C=CC1CCCC1)S(=O)(=O)C(F)F	REAL250004744263	0	32	0.0	-12.29	275.83	4.79	-7.50
CN(C(=O)C1CCC(=O)C1)S(=O)(=O)C(F)F	REAL250004744264	0	27	0.0	-16.12	241.55	2.31	-13.81
CN(C(=O)C1=CN2CCCCC2=C1)S(=O)(=O)C(F)F	REAL250004744265	0	33	0.0	-20.47	278.80	4.62	-15.85
COCC1(CC(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744266	0	32	0.0	-7.83	276.90	1.66	-6.17
CN(C(=O)CC1(C)CC1(F)Cl)S(=O)(=O)C(F)F	REAL250004744267	0	28	0.0	-9.38	264.07	3.05	-6.33
CC(C)CN1N=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744268	0	34	0.0	-10.86	279.42	2.53	-8.33
CC1=NC=CC(CCC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744269	0	32	0.0	-12.28	283.62	2.29	-9.99
CN(C(=O)C1=NN2CCOCC2=C1)S(=O)(=O)C(F)F	REAL250004744270	0	30	0.0	-17.27	268.98	1.21	-16.06
CC(C)=CCCC(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744271	0	40	0.0	-8.49	324.50	5.38	-3.11
CN(C(=O)CC1=NN(C)C=C1)S(=O)(=O)C(F)F	REAL250004744272	0	28	0.0	-15.75	255.99	1.36	-14.39
C=CCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004744273	0	28	0.0	-15.27	266.03	1.92	-13.35
CN(C(=O)C1=CN(C2CCC2)N=N1)S(=O)(=O)C(F)F	REAL250004744274	0	31	0.0	-13.99	277.62	2.46	-11.53
CN(C(=O)[C@@H]1C[C@H]1CC(C)(C)C)S(=O)(=O)C(F)F	REAL250004744275	0	37	0.0	-8.44	303.53	4.48	-3.96
CC1=NN(C(C)C)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744276	0	34	0.0	-15.10	292.40	3.11	-11.99
CN(C(=O)C1=CC=CC(C2CC2)=C1)S(=O)(=O)C(F)F	REAL250004744277	0	32	0.0	-10.57	276.26	4.78	-5.79
CC1=NN(CC(=O)N(C)S(=O)(=O)C(F)F)C(=O)N1C	REAL250004744278	0	31	0.0	-16.75	283.74	1.83	-14.92
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744279	0	26	0.0	-10.86	247.53	2.28	-8.58
CN(C(=O)CCC1CCCCCC1)S(=O)(=O)C(F)F	REAL250004744280	0	40	0.0	-8.10	308.17	4.96	-3.14
CN(C)C1=CN=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004744281	0	31	0.0	-12.72	276.22	2.45	-10.27
CN(C(=O)CCCCC#N)S(=O)(=O)C(F)F	REAL250004744282	0	28	0.0	-15.22	257.22	2.59	-12.63
CC(=CC1=CC=NC=C1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744283	0	31	0.0	-11.48	271.73	2.66	-8.82
CC(=CC1=CC=CC=N1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744284	0	31	0.0	-10.43	273.28	3.61	-6.82
CC(=CC1=CC=CN=C1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744285	0	31	0.0	-15.94	273.15	3.61	-12.33
CC(=CC1=CC=CO1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744286	0	29	0.0	-10.95	258.28	2.79	-8.16
C[C@H]1CC[C@H](C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744287	0	34	0.0	-15.37	275.93	4.36	-11.01
CC(C)C1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CN1	REAL250004744288	0	32	0.0	-10.72	277.16	2.31	-8.41
CN(C(=O)C=CC1CCCCCC1)S(=O)(=O)C(F)F	REAL250004744289	0	38	0.0	-12.08	305.66	5.83	-6.25
CN(C(=O)[C@@H]1C[C@H]1C1CCC1)S(=O)(=O)C(F)F	REAL250004744290	0	32	0.0	-11.70	277.56	4.99	-6.71
CN(C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2)S(=O)(=O)C(F)F	REAL250004744291	0	33	0.0	-14.21	267.80	4.54	-9.67
CC(CC(=O)N(C)S(=O)(=O)C(F)F)N1C=CN=C1	REAL250004744292	0	31	0.0	-12.35	269.13	3.43	-8.92
CCN1C=CC(CC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744293	0	31	0.0	-13.72	277.27	2.20	-11.52
CN(C(=O)[C@]12C[C@H]1COC2)S(=O)(=O)C(F)F	REAL250004744294	0	27	0.0	-17.93	240.68	1.39	-16.54
CSC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744295	0	28	0.0	-10.22	239.38	3.41	-6.81
CN(C(=O)C1CC1C1CCCC1)S(=O)(=O)C(F)F	REAL250004744296	0	35	0.0	-8.51	290.18	4.60	-3.91
COC(CC(=O)N(C)S(=O)(=O)C(F)F)C(F)(F)F	REAL250004744297	0	28	0.0	-9.26	259.33	1.20	-8.06
CSCC1(CC(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744298	0	32	0.0	-8.71	279.44	3.42	-5.29
CN(C(=O)C1=NN(C(C)(C)C)N=N1)S(=O)(=O)C(F)F	REAL250004744299	0	32	0.0	-15.42	287.83	1.89	-13.53
CN(C(=O)CC1(C#N)CCCCC1)S(=O)(=O)C(F)F	REAL250004744300	0	35	0.0	-13.64	286.69	3.58	-10.06
CC(=CC(=O)N(C)S(=O)(=O)C(F)F)C(C)(C)C	REAL250004744301	0	34	0.0	-14.32	281.84	4.31	-10.01
CN(C(=O)C=CC1=CN(C)N=N1)S(=O)(=O)C(F)F	REAL250004744302	0	28	0.0	-20.31	268.00	1.59	-18.72
CN(C(=O)CN1C=C(C2CC2)C=N1)S(=O)(=O)C(F)F	REAL250004744303	0	32	0.0	-14.69	282.36	2.98	-11.71
CN(C(=O)C1CC2(CC2(F)F)C1)S(=O)(=O)C(F)F	REAL250004744304	0	29	0.0	-9.38	260.78	3.53	-5.85
CN(C(=O)C1CC2CC2C1)S(=O)(=O)C(F)F	REAL250004744305	0	29	0.0	-11.84	249.19	3.95	-7.89
CC(=CC(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CO1	REAL250004744306	0	29	0.0	-11.01	260.91	2.84	-8.17
CN(C(=O)C1=CC=NN1C(F)F)S(=O)(=O)C(F)F	REAL250004744307	0	25	0.0	-10.75	232.38	0.42	-10.33
CC1=NN(C(C)CC(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004744308	0	34	0.0	-12.04	289.76	2.53	-9.51
CN(C(=O)C1CCCC2CC21)S(=O)(=O)C(F)F	REAL250004744309	0	32	0.0	-16.30	264.61	4.53	-11.77
CN(C(=O)CCCC1=CC=CN=C1)S(=O)(=O)C(F)F	REAL250004744310	0	33	0.0	-11.85	288.93	3.30	-8.55
CN(C(=O)C1=CC=C(CF)C=C1)S(=O)(=O)C(F)F	REAL250004744311	0	28	0.0	-13.45	258.50	4.26	-9.19
COC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCOC1	REAL250004744312	0	33	0.0	-9.36	265.78	0.73	-8.63
CN(C(=O)CCC1CC1(F)F)S(=O)(=O)C(F)F	REAL250004744313	0	28	0.0	-10.29	259.23	3.08	-7.21
COCCCOCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744314	0	35	0.0	-11.19	301.70	0.40	-10.79
COCC1=CN=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744315	0	31	0.0	-13.46	281.66	0.76	-12.70
CC1=C(CC(=O)N(C)S(=O)(=O)C(F)F)OC=C1	REAL250004744316	0	28	0.0	-12.69	251.98	2.24	-10.45
CN(C(=O)C1=CN=C2CCCN12)S(=O)(=O)C(F)F	REAL250004744317	0	29	0.0	-17.15	246.92	1.13	-16.02
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(N)=N1	REAL250004744318	0	28	0.0	-11.96	249.68	-0.81	-12.77
CN(C(=O)C1=C2CCCCN2C=C1)S(=O)(=O)C(F)F	REAL250004744319	0	33	0.0	-11.00	278.27	3.83	-7.17
CN(C(=O)C1=CC=C(C2CC2)C=C1)S(=O)(=O)C(F)F	REAL250004744320	0	32	0.0	-9.07	277.76	4.70	-4.37
COC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCCC1	REAL250004744321	0	35	0.0	-5.79	271.71	3.31	-2.48
COC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCCCC1	REAL250004744322	0	38	0.0	-9.15	296.81	3.63	-5.52
CC(CC1=CC=CO1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744323	0	31	0.0	-13.18	274.55	3.78	-9.40
CN(C(=O)C1CCC1(C)C)S(=O)(=O)C(F)F	REAL250004744324	0	31	0.0	-7.38	254.12	2.88	-4.50
CN(C(=O)C1CC2(C1)CCCCC2)S(=O)(=O)C(F)F	REAL250004744325	0	38	0.0	-6.90	293.55	4.64	-2.26
COCC1=CSC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744326	0	29	0.0	-11.79	276.48	2.05	-9.74
CC[C@@H]1CCO[C@@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744327	0	32	0.0	-10.09	257.72	2.31	-7.78
CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1CCCO1	REAL250004744328	0	35	0.0	-7.75	284.40	2.22	-5.53
CN(C(=O)C1=NOC2=C1COCC2)S(=O)(=O)C(F)F	REAL250004744329	0	29	0.0	-14.65	262.35	1.77	-12.88
CN(C(=O)C1=CN(C2CC2)N=N1)S(=O)(=O)C(F)F	REAL250004744330	0	28	0.0	-12.52	261.12	2.02	-10.50
CN(C(=O)COCC(F)F)S(=O)(=O)C(F)F	REAL250004744331	0	25	0.0	-16.82	241.02	1.20	-15.62
CN(C(=O)[C@@H]1C[C@H]1OC(C)(C)C)S(=O)(=O)C(F)F	REAL250004744332	0	35	0.0	-14.20	297.71	3.28	-10.92
CN(C(=O)C1=NC=CC=C1F)S(=O)(=O)C(F)F	REAL250004744333	0	24	0.0	-15.40	231.84	2.79	-12.61
CC1=COC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744334	0	25	0.0	-13.97	231.00	2.14	-11.83
COCC(OC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744335	0	29	0.0	-18.31	260.03	0.28	-18.03
CN(C(=O)CC1(C#N)CCOCC1)S(=O)(=O)C(F)F	REAL250004744336	0	33	0.0	-12.63	274.71	1.18	-11.45
CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CO1	REAL250004744337	0	31	0.0	-10.13	269.70	2.99	-7.14
CN(C(=O)C1C2CCCCCCC21)S(=O)(=O)C(F)F	REAL250004744338	0	38	0.0	-7.60	283.61	4.68	-2.92
CN(C(=O)C1=CC2=NN=NN2C=C1)S(=O)(=O)C(F)F	REAL250004744339	0	26	0.0	-14.91	247.04	0.68	-14.23
CN(C(=O)C1CCC(C2CC2)CC1)S(=O)(=O)C(F)F	REAL250004744340	0	38	0.0	-16.34	296.60	5.53	-10.81
CCCC(OCC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744341	0	34	0.0	-14.31	290.70	3.53	-10.78
COC1CC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744342	0	29	0.0	-9.18	249.17	0.83	-8.35
CCOC(C(=O)N(C)S(=O)(=O)C(F)F)C1CC1	REAL250004744343	0	32	0.0	-9.78	269.61	3.06	-6.72
CSC1=CC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744344	0	29	0.0	-10.51	275.61	3.75	-6.76
CN(C(=O)C=CC1=CC=CS1)S(=O)(=O)C(F)F	REAL250004744345	0	26	0.0	-12.06	256.98	4.12	-7.94
CC(C)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744346	0	34	0.0	-15.36	291.51	5.38	-9.98
CN(C(=O)C1=CN(C2CC2)N=C1)S(=O)(=O)C(F)F	REAL250004744347	0	29	0.0	-11.99	259.80	1.90	-10.09
CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1=CC=NC=C1	REAL250004744348	0	33	0.0	-10.47	281.02	3.01	-7.46
CN(C(=O)CC1=CSC=N1)S(=O)(=O)C(F)F	REAL250004744349	0	24	0.0	-13.44	237.44	0.79	-12.65
CN(C(=O)[C@@H]1COC(=O)N1)S(=O)(=O)C(F)F	REAL250004744350	0	24	0.0	-24.20	228.06	-1.96	-26.16
CN(C(=O)C1CCCC2(CC2)C1)S(=O)(=O)C(F)F	REAL250004744351	0	35	0.0	-11.06	289.04	5.11	-5.95
CCCN1N=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744352	0	31	0.0	-11.08	260.06	1.71	-9.37
CC1=CN=CN1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744353	0	28	0.0	-15.18	256.03	3.08	-12.10
CC1=C[NH+]=CN1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744353	1	29	1.0	-35.69	253.10	3.40	-32.29
COC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1C	REAL250004744354	0	32	0.0	-10.63	268.90	2.49	-8.14
CN(C(=O)C1=C(Cl)C=NN1C)S(=O)(=O)C(F)F	REAL250004744355	0	25	0.0	-11.21	243.18	1.26	-9.95
CC1=CC(C)=CC(CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744356	0	34	0.0	-10.51	296.94	4.91	-5.60
CCCCC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004744357	0	39	0.0	-7.60	295.76	4.29	-3.31
COC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCC1	REAL250004744358	0	32	0.0	-18.99	269.28	3.04	-15.95
CN(C(=O)[C@H]1[C@@H]2COC[C@@H]21)S(=O)(=O)C(F)F	REAL250004744359	0	27	0.0	-13.16	243.72	1.58	-11.58
CN(C(=O)[C@H]1C[C@H]2C[C@H]2C1)S(=O)(=O)C(F)F	REAL250004744360	0	29	0.0	-11.71	249.04	3.95	-7.76
CN(C(=O)C1CCC2(CC2)CC1)S(=O)(=O)C(F)F	REAL250004744361	0	35	0.0	-16.31	288.79	5.15	-11.16
CN(C(=O)C1=NN(C)C=C1Cl)S(=O)(=O)C(F)F	REAL250004744362	0	25	0.0	-14.75	251.06	2.44	-12.31
CN(C(=O)C1=C(Cl)SC=C1)S(=O)(=O)C(F)F	REAL250004744363	0	22	0.0	-8.94	230.72	2.13	-6.81
CC(=CC(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CS1	REAL250004744364	0	29	0.0	-7.95	273.55	3.93	-4.02
CN(C(=O)C1CC2(CC2)C1)S(=O)(=O)C(F)F	REAL250004744365	0	29	0.0	-7.19	246.11	3.10	-4.09
CN(C(=O)CCC1=CN(C)N=N1)S(=O)(=O)C(F)F	REAL250004744366	0	30	0.0	-14.40	272.27	0.87	-13.53
CSC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)O1	REAL250004744367	0	29	0.0	-14.46	278.78	3.63	-10.83
CC1=CC=NN1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744368	0	28	0.0	-15.21	256.09	1.41	-13.80
COC1=NOC(CCC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744369	0	31	0.0	-12.26	283.46	-0.02	-12.28
CN(C(=O)CC1=CC(C2CC2)=NO1)S(=O)(=O)C(F)F	REAL250004744370	0	31	0.0	-13.44	278.32	3.17	-10.27
CN(C(=O)C1=CSC=C1Cl)S(=O)(=O)C(F)F	REAL250004744371	0	22	0.0	-9.27	230.70	2.09	-7.18
CN(C(=O)[C@@H]1C[C@H]1C1CCOCC1)S(=O)(=O)C(F)F	REAL250004744372	0	36	0.0	-18.35	301.51	3.71	-14.64
CCC(CC(=O)N(C)S(=O)(=O)C(F)F)C(C)(C)C	REAL250004744373	0	39	0.0	-7.65	287.73	3.63	-4.02
CCC1=CC=C(F)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744374	0	31	0.0	-8.25	272.52	3.88	-4.37
COCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CS1	REAL250004744375	0	29	0.0	-11.06	273.19	1.28	-9.78
CN(C(=O)C1=CC=C(C(F)F)O1)S(=O)(=O)C(F)F	REAL250004744376	0	25	0.0	-11.60	249.61	3.08	-8.52
CN(C(=O)C1=C(C(F)F)N=CO1)S(=O)(=O)C(F)F	REAL250004744377	0	24	0.0	-15.05	237.40	-0.59	-15.64
CC1=NC=C(C=CC(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004744378	0	28	0.0	-17.51	274.52	3.02	-14.49
CN(C(=O)C1=CC=NC2=CC=NN21)S(=O)(=O)C(F)F	REAL250004744379	0	27	0.0	-15.73	251.20	1.81	-13.92
CN(C(=O)C1=CN2CCOCC2=N1)S(=O)(=O)C(F)F	REAL250004744380	0	30	0.0	-13.53	268.60	2.22	-11.31
CC1=NOC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744381	0	24	0.0	-10.91	220.26	0.64	-10.27
CCC1=NOC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744382	0	27	0.0	-11.96	248.25	1.47	-10.49
CN(C(=O)[C@@H]1C[C@H]1C1=CC=CO1)S(=O)(=O)C(F)F	REAL250004744383	0	29	0.0	-16.11	269.69	4.09	-12.02
CN(C(=O)[C@H]1CC[C@@H](C(N)=O)O1)S(=O)(=O)C(F)F	REAL250004744384	0	30	0.0	-28.32	269.03	-0.78	-29.10
CCC(NC(C)=O)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744385	0	31	0.0	-15.23	266.06	0.38	-14.85
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(F)=C1F	REAL250004744386	0	28	0.0	-11.97	258.54	3.36	-8.61
CN(C(=O)[C@H]1CCC(=O)O1)S(=O)(=O)C(F)F	REAL250004744387	0	25	0.0	-22.39	234.27	2.35	-20.04
CN(C(=O)C1COC(=O)N1C)S(=O)(=O)C(F)F	REAL250004744388	0	27	0.0	-28.24	249.51	0.72	-27.52
CN(C(=O)C1=NC=C2C=CC=CN21)S(=O)(=O)C(F)F	REAL250004744389	0	28	0.0	-13.93	257.59	4.90	-9.03
CC1=CC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004744390	0	28	0.0	-10.94	259.17	3.74	-7.20
CC1OC(C)C(C(=O)N(C)S(=O)(=O)C(F)F)C1C	REAL250004744391	0	35	0.0	-9.38	280.79	1.88	-7.50
CN(C(=O)CN1CC(=O)N(C)C1=O)S(=O)(=O)C(F)F	REAL250004744392	0	30	0.0	-15.44	274.01	0.37	-15.07
CSC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CO1	REAL250004744393	0	26	0.0	-15.20	255.97	2.83	-12.37
CN(C(=O)C1=COC(C(F)F)=C1)S(=O)(=O)C(F)F	REAL250004744394	0	25	0.0	-10.32	243.07	1.84	-8.48
CN(C(=O)C1CC(C2CC2)C1)S(=O)(=O)C(F)F	REAL250004744395	0	32	0.0	-16.99	275.39	4.87	-12.12
CN(C(=O)[C@@H]1C[C@H]1C1=CSC=C1)S(=O)(=O)C(F)F	REAL250004744396	0	29	0.0	-8.51	274.09	3.96	-4.55
CC1C(C(=O)N(C)S(=O)(=O)C(F)F)C1C1CC1	REAL250004744397	0	32	0.0	-11.30	276.20	4.90	-6.40
CN(C(=O)C1CCCC12CC2)S(=O)(=O)C(F)F	REAL250004744398	0	32	0.0	-10.95	267.57	4.30	-6.65
COC1=CN=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1C	REAL250004744399	0	31	0.0	-10.31	270.92	0.60	-9.71
COCCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004744400	0	32	0.0	-13.62	284.93	0.28	-13.34
CN(C(=O)C1=CC=CN=N1)S(=O)(=O)C(F)F	REAL250004744401	0	23	0.0	-15.16	222.81	1.31	-13.85
CC1CC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)O1	REAL250004744402	0	32	0.0	-8.34	263.16	1.13	-7.21
CN(C(=O)C1CC2CC1C1CC12)S(=O)(=O)C(F)F	REAL250004744403	0	33	0.0	-12.72	257.21	4.45	-8.27
CCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)C(C)=N1	REAL250004744404	0	31	0.0	-13.63	275.06	1.70	-11.93
CC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)C(C)(C)C	REAL250004744405	0	39	0.0	-8.00	282.72	3.64	-4.36
COC1=CN=C(C(=O)N(C)S(=O)(=O)C(F)F)C(F)=C1	REAL250004744406	0	28	0.0	-14.02	261.34	2.07	-11.95
CC1=NN(CC(C)C(=O)N(C)S(=O)(=O)C(F)F)C=C1	REAL250004744407	0	34	0.0	-13.42	297.96	3.57	-9.85
CC1=CN=C(F)C(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744408	0	27	0.0	-21.91	251.81	2.24	-19.67
CC1=CC(F)=NC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744409	0	27	0.0	-10.01	250.12	1.19	-8.82
CCOC1CC2(CC2C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744410	0	36	0.0	-10.05	309.47	3.32	-6.73
CN(C(=O)C1=COC(C#N)=C1)S(=O)(=O)C(F)F	REAL250004744411	0	23	0.0	-17.57	231.11	2.01	-15.56
CN(C(=O)C1=CN(C(F)F)N=C1)S(=O)(=O)C(F)F	REAL250004744412	0	25	0.0	-12.70	242.75	0.52	-12.18
CCCC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004744413	0	31	0.0	-10.29	285.53	4.72	-5.57
CCOCCCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744414	0	37	0.0	-11.12	313.40	2.89	-8.23
CN(C(=O)C1=NC=C2CCCCN21)S(=O)(=O)C(F)F	REAL250004744415	0	32	0.0	-14.19	274.68	4.46	-9.73
CC1=CON=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744416	0	24	0.0	-11.52	228.19	2.01	-9.51
CN(C(=O)C1CCC12CCOCC2)S(=O)(=O)C(F)F	REAL250004744417	0	36	0.0	-8.61	282.14	2.16	-6.45
CN(C(=O)C1=CN2C=CN=C2N=C1)S(=O)(=O)C(F)F	REAL250004744418	0	27	0.0	-18.37	251.79	3.58	-14.79
CCOC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCCC1	REAL250004744419	0	38	0.0	-9.29	301.20	3.49	-5.80
CC1CC1C1CC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744420	0	32	0.0	-8.56	268.07	3.88	-4.68
CCN1N=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1C	REAL250004744421	0	31	0.0	-16.59	270.61	2.42	-14.17
CN(C(=O)C1=CN(CC2CC2)N=C1)S(=O)(=O)C(F)F	REAL250004744422	0	32	0.0	-13.56	285.57	3.70	-9.86
CN(C(=O)C1=CN=C2C=CNC2=C1)S(=O)(=O)C(F)F	REAL250004744423	0	28	0.0	-15.10	253.01	0.64	-14.46
CCC1=CC=C(CC(=O)N(C)S(=O)(=O)C(F)F)N=C1	REAL250004744424	0	33	0.0	-13.73	290.32	3.41	-10.32
CN(C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21)S(=O)(=O)C(F)F	REAL250004744425	0	33	0.0	-15.55	270.35	3.03	-12.52
CSC1=NC=CN=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744426	0	27	0.0	-17.38	261.42	2.02	-15.36
CN(C(=O)C1=NN(C)N=N1)S(=O)(=O)C(F)F	REAL250004744427	0	23	0.0	-16.51	226.09	-0.16	-16.67
CN(C(=O)C1=CN=C(C2CC2)O1)S(=O)(=O)C(F)F	REAL250004744428	0	28	0.0	-7.88	255.75	0.77	-7.11
CC1=NC=C(CC(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744429	0	27	0.0	-13.81	248.64	-0.91	-14.72
CN(C(=O)CC1CCN(C)C1=O)S(=O)(=O)C(F)F	REAL250004744430	0	32	0.0	-19.04	273.81	2.60	-16.44
CC1=CC(C)=C(CC(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004744431	0	31	0.0	-10.43	279.05	3.90	-6.53
CC1=COC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744432	0	25	0.0	-11.55	236.78	2.62	-8.93
CN(C(=O)C=CC1=CC=CC=C1F)S(=O)(=O)C(F)F	REAL250004744433	0	29	0.0	-16.37	272.38	5.06	-11.31
CN(C(=O)C=CC1=CC=C(F)C=C1)S(=O)(=O)C(F)F	REAL250004744434	0	29	0.0	-14.51	273.25	5.10	-9.41
CN(C(=O)C1=CC=CN2N=CC=C12)S(=O)(=O)C(F)F	REAL250004744435	0	28	0.0	-14.64	256.25	2.40	-12.24
CN(C(=O)CC1CCNC1=O)S(=O)(=O)C(F)F	REAL250004744436	0	29	0.0	-18.86	252.84	0.28	-18.58
CN(C(=O)C1CNC(=O)N1C)S(=O)(=O)C(F)F	REAL250004744437	0	28	0.0	-27.70	252.69	-0.82	-28.52
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)NC=N1	REAL250004744438	0	25	0.0	-13.26	228.50	0.93	-12.33
CN(C(=O)C1=CC(=O)N(C)C=N1)S(=O)(=O)C(F)F	REAL250004744439	0	27	0.0	-20.72	252.55	3.07	-17.65
CCCC(CC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744440	0	33	0.0	-16.49	270.72	3.90	-12.59
CN(C(=O)C1C2(CC2)C12CC2)S(=O)(=O)C(F)F	REAL250004744441	0	30	0.0	-9.19	271.78	4.36	-4.83
CN(C(=O)CC1CCC(C)(C)CO1)S(=O)(=O)C(F)F	REAL250004744442	0	38	0.0	-9.72	302.02	3.62	-6.10
CN(C(=O)CC(C)(C)CC(F)F)S(=O)(=O)C(F)F	REAL250004744443	0	33	0.0	-9.97	271.23	3.14	-6.83
CN(C(=O)C1CCC=CCC1)S(=O)(=O)C(F)F	REAL250004744444	0	32	0.0	-12.83	262.91	4.24	-8.59
CCN1C=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1C	REAL250004744445	0	32	0.0	-10.69	276.59	3.54	-7.15
CC(C)N1C(=O)CC[C@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744446	0	35	0.0	-23.93	293.07	2.82	-21.11
CN(C(=O)C1=COC(C(C)(C)C)=N1)S(=O)(=O)C(F)F	REAL250004744447	0	33	0.0	-10.60	292.99	2.08	-8.52
CN(C(=O)C[C@@H]1C[C@H]1C1CC1)S(=O)(=O)C(F)F	REAL250004744448	0	32	0.0	-8.84	275.73	4.31	-4.53
C=CC(C)(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744449	0	31	0.0	-8.02	252.92	2.79	-5.23
CN(C(=O)CCC1CC(C)(C)CO1)S(=O)(=O)C(F)F	REAL250004744450	0	38	0.0	-9.83	309.59	2.73	-7.10
CN(C(=O)C12CC(C(C)(C)C)(C1)C2)S(=O)(=O)C(F)F	REAL250004744451	0	38	0.0	-15.13	312.68	5.59	-9.54
CC1COC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744452	0	29	0.0	-9.67	240.31	1.64	-8.03
CN(C(=O)C1CC2CCC(C1)S2)S(=O)(=O)C(F)F	REAL250004744453	0	33	0.0	-20.36	273.08	4.42	-15.94
CC(C)CN1C=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744454	0	34	0.0	-16.63	298.91	4.38	-12.25
CN(C(=O)CC1CC(C)(C)CO1)S(=O)(=O)C(F)F	REAL250004744455	0	35	0.0	-11.33	290.52	2.65	-8.68
CN(C(=O)C1CCCC(=O)N1C)S(=O)(=O)C(F)F	REAL250004744456	0	32	0.0	-19.80	272.87	1.93	-17.87
CN(C(=O)CNC(=O)N1CCCC1)S(=O)(=O)C(F)F	REAL250004744457	0	34	0.0	-12.85	292.49	0.22	-12.63
CN(C(=O)CC1CCC2(CCC2)O1)S(=O)(=O)C(F)F	REAL250004744458	0	36	0.0	-10.27	298.39	3.37	-6.90
C=C1CCC(C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744459	0	32	0.0	-16.55	269.85	4.28	-12.27
CN(C(=O)C1CCOC2(CCC2)C1)S(=O)(=O)C(F)F	REAL250004744460	0	36	0.0	-13.55	291.99	3.27	-10.28
CN(C(=O)C1CCC=CCCC1)S(=O)(=O)C(F)F	REAL250004744461	0	35	0.0	-14.72	273.58	4.63	-10.09
CN(C(=O)C1=C2CCCC2=NN1C)S(=O)(=O)C(F)F	REAL250004744462	0	32	0.0	-10.75	275.57	2.54	-8.21
CN(C(=O)C1=CC=NN1C1CC1)S(=O)(=O)C(F)F	REAL250004744463	0	29	0.0	-13.32	267.54	2.22	-11.10
CC1=CN=C(F)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744464	0	27	0.0	-12.07	244.69	1.28	-10.79
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCCO1	REAL250004744465	0	32	0.0	-18.55	267.38	2.27	-16.28
CC1=NC(C)=C(CC(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004744466	0	30	0.0	-12.43	276.28	1.95	-10.48
CN(C(=O)COCC1=CC=CC=N1)S(=O)(=O)C(F)F	REAL250004744467	0	31	0.0	-12.74	281.35	2.30	-10.44
COC(=O)[C@@H]1C[C@@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744468	0	28	0.0	-15.34	257.54	2.96	-12.38
CN(C(=O)[C@H]1CC[C@@H](C(N)=O)C1)S(=O)(=O)C(F)F	REAL250004744469	0	32	0.0	-27.73	275.84	-0.12	-27.85
C[C@@H]1CC=CC[C@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744470	0	32	0.0	-7.81	262.24	3.50	-4.31
C#CCSCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744471	0	24	0.0	-12.06	244.42	2.50	-9.56
CC(=O)C1=CN=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744472	0	29	0.0	-12.42	263.20	1.31	-11.11
CN(C(=O)C1=NC=CC=N1)S(=O)(=O)C(F)F	REAL250004744473	0	23	0.0	-19.86	223.75	1.95	-17.91
CN(C(=O)C1C2CCC(=O)C21)S(=O)(=O)C(F)F	REAL250004744474	0	28	0.0	-14.30	241.49	2.15	-12.15
COC1=NN(C)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744475	0	29	0.0	-20.54	266.14	-0.71	-21.25
CCOC1C(C)C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744476	0	32	0.0	-9.62	279.47	2.06	-7.56
CN(C(=O)C1=CN(C)C(=O)N1C)S(=O)(=O)C(F)F	REAL250004744477	0	29	0.0	-17.31	264.21	1.48	-15.83
CN(C(=O)CC1=CON=C1)S(=O)(=O)C(F)F	REAL250004744478	0	24	0.0	-12.44	226.21	0.89	-11.55
CN(C(=O)CCN1C=NN=N1)S(=O)(=O)C(F)F	REAL250004744479	0	26	0.0	-16.32	245.02	0.76	-15.56
CN(C(=O)C=CC1=CN(C)C=N1)S(=O)(=O)C(F)F	REAL250004744480	0	29	0.0	-18.94	271.78	4.48	-14.46
CN(C(=O)CC1CC=CCC1)S(=O)(=O)C(F)F	REAL250004744481	0	32	0.0	-8.33	262.94	3.70	-4.63
CC(C)C1CC(C(=O)N(C)S(=O)(=O)C(F)F)CCO1	REAL250004744482	0	38	0.0	-13.79	307.33	3.58	-10.21
CN(C(=O)CC1CCCC1(F)F)S(=O)(=O)C(F)F	REAL250004744483	0	31	0.0	-9.31	265.16	3.26	-6.05
CN(C(=O)CC1CCC(C2CC2)O1)S(=O)(=O)C(F)F	REAL250004744484	0	36	0.0	-10.19	300.20	3.55	-6.64
CN(C(=O)C1CC[C@@H]2C[C@@H]2CC1)S(=O)(=O)C(F)F	REAL250004744485	0	35	0.0	-16.13	271.46	4.70	-11.43
CC1=CC=C(C#N)C=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744486	0	29	0.0	-10.66	268.85	3.48	-7.18
CC1=CC(CC(=O)N(C)S(=O)(=O)C(F)F)=NO1	REAL250004744487	0	27	0.0	-16.17	249.44	1.72	-14.45
COC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CN=C1F	REAL250004744488	0	28	0.0	-14.54	260.60	0.19	-14.35
CC1=CC(Cl)=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744489	0	27	0.0	-9.81	265.91	3.80	-6.01
CC1=NOC(CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744490	0	27	0.0	-14.11	248.02	1.67	-12.44
C=CC(CC)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744491	0	31	0.0	-8.38	261.17	3.02	-5.36
CN(C(=O)[C@@H]1C[C@H]1C1=CC=NN1C)S(=O)(=O)C(F)F	REAL250004744492	0	32	0.0	-12.31	285.08	2.54	-9.77
CN(C(=O)C1=CC2=CC=CN2C=N1)S(=O)(=O)C(F)F	REAL250004744493	0	28	0.0	-18.00	260.11	6.01	-11.99
C=CC1(CC(=O)N(C)S(=O)(=O)C(F)F)CCCCC1	REAL250004744494	0	38	0.0	-7.58	287.58	4.31	-3.27
CC(C)N1C=CC(CC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744495	0	34	0.0	-13.95	293.30	2.67	-11.28
CN(C(=O)C1=CN(C2CCC2)N=C1)S(=O)(=O)C(F)F	REAL250004744496	0	32	0.0	-16.63	276.94	3.20	-13.43
CN(C(=O)C1=CC2=NC=CC=C2O1)S(=O)(=O)C(F)F	REAL250004744497	0	27	0.0	-17.36	257.33	2.51	-14.85
CN(C(=O)C1=CC=NN1C1CCC1)S(=O)(=O)C(F)F	REAL250004744498	0	32	0.0	-11.59	265.16	2.29	-9.30
CC1=C(C=CC(=O)N(C)S(=O)(=O)C(F)F)SC=N1	REAL250004744499	0	28	0.0	-17.59	272.04	2.84	-14.75
CN(C(=O)C1=CC=CC2=C1OCC2)S(=O)(=O)C(F)F	REAL250004744500	0	30	0.0	-20.59	265.69	3.48	-17.11
CC1=CC(CCC(=O)N(C)S(=O)(=O)C(F)F)=NO1	REAL250004744501	0	30	0.0	-10.55	272.43	2.52	-8.03
CC(C)N1CCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744502	0	36	0.0	-7.71	275.11	0.85	-6.86
CC(C)[N@@H+]1CCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744502	1	37	1.0	-47.41	294.05	4.14	-43.27
CC(C)[N@H+]1CCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744502	1	37	1.0	-31.17	272.38	3.10	-28.07
CN(C(=O)C=CC1=CN=CC(F)=C1)S(=O)(=O)C(F)F	REAL250004744503	0	28	0.0	-15.04	268.15	3.32	-11.72
CC[C@@H]1OCC[C@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744504	0	32	0.0	-13.04	272.46	2.27	-10.77
CC1=CC=CC=C1C(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744505	0	34	0.0	-17.95	289.36	5.35	-12.60
COC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NC=N1	REAL250004744506	0	27	0.0	-14.67	255.10	1.05	-13.62
COC1=NC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744507	0	27	0.0	-11.82	254.51	-0.29	-12.11
CN(C(=O)[C@@H]1CSCC(=O)N1)S(=O)(=O)C(F)F	REAL250004744508	0	27	0.0	-21.19	254.27	0.00	-21.19
CN(C(=O)CC(C)(C)C(F)F)S(=O)(=O)C(F)F	REAL250004744509	0	30	0.0	-10.91	257.29	2.65	-8.26
CN(C(=O)[C@H]1CCC(=O)N1C)S(=O)(=O)C(F)F	REAL250004744510	0	29	0.0	-13.34	251.50	0.58	-12.76
CN(C(=O)C1=CC=C(F)O1)S(=O)(=O)C(F)F	REAL250004744511	0	22	0.0	-9.68	220.98	2.08	-7.60
CN(C(=O)C1CCCCC1F)S(=O)(=O)C(F)F	REAL250004744512	0	31	0.0	-7.41	251.84	3.02	-4.39
CC1=CN=C(C(=O)N(C)S(=O)(=O)C(F)F)C(C)=C1	REAL250004744513	0	30	0.0	-8.87	267.35	2.32	-6.55
CN(C(=O)C1=C2C=COC2=CC=N1)S(=O)(=O)C(F)F	REAL250004744514	0	27	0.0	-14.11	252.54	3.05	-11.06
CC1=CN=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1C	REAL250004744515	0	30	0.0	-11.12	266.28	3.93	-7.19
CN(C(=O)C1=CN2CCCCC2=N1)S(=O)(=O)C(F)F	REAL250004744516	0	32	0.0	-13.07	277.53	4.62	-8.45
CN(C(=O)C1=CC(C2CC2)=NN1C)S(=O)(=O)C(F)F	REAL250004744517	0	32	0.0	-13.57	287.56	2.59	-10.98
CN(C(=O)CC1CCCOCC1)S(=O)(=O)C(F)F	REAL250004744518	0	35	0.0	-9.10	273.78	1.81	-7.29
C=CCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004744519	0	29	0.0	-11.93	264.49	1.80	-10.13
CN(C(=O)CC1=CN(C)N=N1)S(=O)(=O)C(F)F	REAL250004744520	0	27	0.0	-21.95	249.31	0.07	-21.88
CC1=NOC(CCC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744521	0	30	0.0	-11.60	272.45	2.57	-9.03
CN(C(=O)CC1C(C)(C)C1(C)C)S(=O)(=O)C(F)F	REAL250004744522	0	37	0.0	-8.32	294.11	4.12	-4.20
CN(C(=O)C1CC2(C1)CC(C)(C)C2)S(=O)(=O)C(F)F	REAL250004744523	0	38	0.0	-7.77	303.31	4.67	-3.10
C[C@@H]1C[C@H](C(=O)N(C)S(=O)(=O)C(F)F)CC(C)(C)C1	REAL250004744524	0	40	0.0	-7.50	305.05	4.55	-2.95
CC(C)CC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004744525	0	39	0.0	-8.34	290.34	3.79	-4.55
CN(C(=O)C1C2CCC(C2)C1(C)C)S(=O)(=O)C(F)F	REAL250004744526	0	38	0.0	-7.04	276.05	4.00	-3.04
C[C@@H](C(=O)N(C)S(=O)(=O)C(F)F)N1C=NN=N1	REAL250004744527	0	26	0.0	-26.51	240.70	1.10	-25.41
CNC(=O)CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744528	0	28	0.0	-12.81	253.09	-1.06	-13.87
C=C(F)C1(CC(=O)N(C)S(=O)(=O)C(F)F)CCC1	REAL250004744529	0	32	0.0	-8.32	269.50	3.51	-4.81
CN(C(=O)C1=CC=C(C#N)C=C1F)S(=O)(=O)C(F)F	REAL250004744530	0	26	0.0	-13.89	255.85	3.01	-10.88
CN(C(=O)C1=CC=NC(C(N)=O)=C1)S(=O)(=O)C(F)F	REAL250004744531	0	28	0.0	-17.22	258.76	-2.22	-19.44
CN(C(=O)C1=CC(C(N)=O)=CC=N1)S(=O)(=O)C(F)F	REAL250004744532	0	28	0.0	-20.72	262.65	-0.46	-21.18
CN(C(=O)COC1(C)CCCC1)S(=O)(=O)C(F)F	REAL250004744533	0	35	0.0	-10.36	287.02	3.32	-7.04
CN(C(=O)CCC1CC(F)(F)C1)S(=O)(=O)C(F)F	REAL250004744534	0	31	0.0	-11.21	277.02	3.62	-7.59
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)N=C1F	REAL250004744535	0	27	0.0	-13.46	254.52	3.35	-10.11
CN(C(=O)[C@@H]1[C@H]2CCCO[C@H]21)S(=O)(=O)C(F)F	REAL250004744536	0	30	0.0	-9.68	258.42	1.48	-8.20
CN(C(=O)CCC1CC1(C)C)S(=O)(=O)C(F)F	REAL250004744537	0	34	0.0	-8.63	287.21	4.08	-4.55
CN(C(=O)COC1=CC=C(F)C=N1)S(=O)(=O)C(F)F	REAL250004744538	0	28	0.0	-11.95	264.06	0.93	-11.02
CN(C(=O)C1CCOC(C)(C)C1)S(=O)(=O)C(F)F	REAL250004744539	0	35	0.0	-13.09	281.84	2.57	-10.52
CN(C(=O)CCCCC(F)(F)F)S(=O)(=O)C(F)F	REAL250004744540	0	30	0.0	-10.94	276.00	3.24	-7.70
CN(C(=O)[C@H]1C[C@@H](OC(F)F)C1)S(=O)(=O)C(F)F	REAL250004744541	0	29	0.0	-19.00	269.13	2.08	-16.92
COC1CCCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744542	0	32	0.0	-9.44	260.55	2.93	-6.51
CN(C(=O)C1CC2CCCC21)S(=O)(=O)C(F)F	REAL250004744543	0	32	0.0	-6.34	251.30	3.20	-3.14
COC(=O)[C@H]1C[C@@H](C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744544	0	31	0.0	-12.64	271.88	2.44	-10.20
CCC1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=CS1	REAL250004744545	0	27	0.0	-14.07	261.23	2.96	-11.11
CN(C(=O)C1CCC2CC2CC1)S(=O)(=O)C(F)F	REAL250004744546	0	35	0.0	-15.91	269.17	4.62	-11.29
CN(C(=O)CC1CCC=CCC1)S(=O)(=O)C(F)F	REAL250004744547	0	35	0.0	-7.94	277.55	4.17	-3.77
CN(C(=O)C1=CCCOCC1)S(=O)(=O)C(F)F	REAL250004744548	0	30	0.0	-9.79	252.30	1.11	-8.68
CN(C(=O)C1=CCCC(C)(C)C1)S(=O)(=O)C(F)F	REAL250004744549	0	35	0.0	-16.06	278.53	4.66	-11.40
CN(C(=O)C=CC1=CC=CN=C1)S(=O)(=O)C(F)F	REAL250004744550	0	28	0.0	-14.60	261.72	3.26	-11.34
CN(C(=O)C1=CC=C(C2CC2)O1)S(=O)(=O)C(F)F	REAL250004744551	0	29	0.0	-13.45	267.47	4.31	-9.14
CN(C(=O)CCC1(C)CC1)S(=O)(=O)C(F)F	REAL250004744552	0	31	0.0	-8.53	260.48	3.19	-5.34
CN(C(=O)C1=CN=C2SCCN12)S(=O)(=O)C(F)F	REAL250004744553	0	27	0.0	-17.08	246.34	0.71	-16.37
CN(C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1)S(=O)(=O)C(F)F	REAL250004744554	0	33	0.0	-8.73	268.84	4.14	-4.59
CC1CC2CC2CC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744555	0	35	0.0	-11.08	283.87	5.01	-6.07
CN(C(=O)C1=CN(C)C=CC1=O)S(=O)(=O)C(F)F	REAL250004744556	0	28	0.0	-22.56	255.41	1.94	-20.62
CN(C(=O)CC1=NOC(C2CC2)=C1)S(=O)(=O)C(F)F	REAL250004744557	0	31	0.0	-15.20	281.77	3.38	-11.82
CN(C(=O)C=CC1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004744558	0	29	0.0	-13.33	266.85	5.03	-8.30
CN(C(=O)C=CC1=CC=CC(F)=C1)S(=O)(=O)C(F)F	REAL250004744559	0	29	0.0	-15.46	273.26	5.10	-10.36
CN(C(=O)COC1CCCCCC1)S(=O)(=O)C(F)F	REAL250004744560	0	38	0.0	-9.94	302.78	4.06	-5.88
CN(C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12)S(=O)(=O)C(F)F	REAL250004744561	0	35	0.0	-6.66	267.00	4.01	-2.65
CC1=NOC=C1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744562	0	27	0.0	-12.85	246.06	1.42	-11.43
CN(C(=O)C1=CN2CCOCC2=C1)S(=O)(=O)C(F)F	REAL250004744563	0	31	0.0	-13.24	266.93	1.66	-11.58
COC1(CC(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744564	0	29	0.0	-11.46	254.55	2.31	-9.15
CN(C(=O)CC1CCC2CC2C1)S(=O)(=O)C(F)F	REAL250004744565	0	35	0.0	-8.48	281.52	4.49	-3.99
CC1=NSC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744566	0	24	0.0	-15.80	237.61	1.69	-14.11
CN(C(=O)C1=C2C=CC=CN2C=N1)S(=O)(=O)C(F)F	REAL250004744567	0	28	0.0	-20.04	258.89	5.73	-14.31
CCOCCOCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744568	0	35	0.0	-10.13	304.49	0.89	-9.24
CN(C(=O)[C@@H]1C[C@H]1C1CCCO1)S(=O)(=O)C(F)F	REAL250004744569	0	33	0.0	-10.85	284.29	3.34	-7.51
CC1=CSC(CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744570	0	28	0.0	-10.55	265.99	3.37	-7.18
CN(C(=O)C1CC=CCO1)S(=O)(=O)C(F)F	REAL250004744571	0	27	0.0	-14.37	240.09	2.20	-12.17
CN(C(=O)CC1CC(F)C1)S(=O)(=O)C(F)F	REAL250004744572	0	28	0.0	-10.17	245.76	2.66	-7.51
CN(C(=O)C1CC2(CC2(F)F)C1)S(=O)(=O)C(F)F	REAL250004744573	0	29	0.0	-9.38	260.78	3.53	-5.85
CN(C(=O)C=CC1=NC=CS1)S(=O)(=O)C(F)F	REAL250004744574	0	25	0.0	-15.31	254.91	2.38	-12.93
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1C	REAL250004744575	0	32	0.0	-11.14	276.69	2.76	-8.38
COC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CS1	REAL250004744576	0	26	0.0	-14.54	252.22	2.19	-12.35
CN(C(=O)C1C(F)(F)C12CCC2)S(=O)(=O)C(F)F	REAL250004744577	0	29	0.0	-11.02	264.19	3.53	-7.49
C=C(C)CCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744578	0	31	0.0	-8.57	268.64	3.29	-5.28
COCC1(CC(=O)N(C)S(=O)(=O)C(F)F)CCCC1	REAL250004744579	0	38	0.0	-6.88	303.09	2.77	-4.11
CN(C)C(=O)CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744580	0	31	0.0	-14.18	269.22	0.79	-13.39
CN(C(=O)CCC[N+](=O)[O-])S(=O)(=O)C(F)F	REAL250004744581	0	26	0.0	-13.43	241.62	1.67	-11.76
C[C@H](CC1CCCCC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744582	0	40	0.0	-16.40	313.08	5.77	-10.63
CC1=CC(COCC(=O)N(C)S(=O)(=O)C(F)F)=NO1	REAL250004744583	0	31	0.0	-13.59	284.78	2.18	-11.41
CCCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)C(C)=N1	REAL250004744584	0	34	0.0	-20.16	295.34	3.37	-16.79
CCCN1N=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1C	REAL250004744585	0	34	0.0	-12.93	293.34	3.23	-9.70
CN(C(=O)COCC(F)(F)F)S(=O)(=O)C(F)F	REAL250004744586	0	25	0.0	-13.26	245.25	1.31	-11.95
CCC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004744587	0	33	0.0	-8.04	260.21	3.10	-4.94
CN(C(=O)CN1C=C(C#N)C=N1)S(=O)(=O)C(F)F	REAL250004744588	0	26	0.0	-16.67	252.34	1.30	-15.37
CC(=CC(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004744589	0	31	0.0	-10.32	265.93	3.87	-6.45
CN(C(=O)CCC1=CON=C1)S(=O)(=O)C(F)F	REAL250004744590	0	27	0.0	-13.24	250.43	1.79	-11.45
CN(C(=O)C1C2CCOCC21)S(=O)(=O)C(F)F	REAL250004744591	0	30	0.0	-14.86	260.18	2.35	-12.51
CN(C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1)S(=O)(=O)C(F)F	REAL250004744592	0	31	0.0	-14.98	280.90	4.11	-10.87
CCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C(C)O1	REAL250004744593	0	31	0.0	-10.09	272.85	2.96	-7.13
CCC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)O1	REAL250004744594	0	31	0.0	-15.34	276.90	3.95	-11.39
CC1OCCC1(F)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744595	0	29	0.0	-6.61	239.16	0.63	-5.98
CN(C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1)S(=O)(=O)C(F)F	REAL250004744596	0	32	0.0	-20.77	289.11	3.54	-17.23
CCC(C)(C)CCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744597	0	39	0.0	-8.47	303.48	4.23	-4.24
CCCC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)O1	REAL250004744598	0	34	0.0	-9.42	295.33	3.73	-5.69
CCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)OC=N1	REAL250004744599	0	27	0.0	-12.79	248.76	-0.07	-12.86
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)N=CS1	REAL250004744600	0	24	0.0	-11.15	234.90	2.13	-9.02
CN(C(=O)C1=CSC2=NC=CN12)S(=O)(=O)C(F)F	REAL250004744601	0	25	0.0	-14.06	245.84	2.11	-11.95
CSC(C(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004744602	0	31	0.0	-12.14	277.99	3.63	-8.51
CN(C(=O)C1=CN=C(C(N)=O)C=N1)S(=O)(=O)C(F)F	REAL250004744603	0	27	0.0	-11.95	259.55	-2.31	-14.26
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC(C)=N1	REAL250004744604	0	30	0.0	-16.53	267.84	2.87	-13.66
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=C(F)C=C1	REAL250004744605	0	31	0.0	-19.49	276.31	4.82	-14.67
CN(C(=O)C1CCCC2=NC=NN21)S(=O)(=O)C(F)F	REAL250004744606	0	31	0.0	-13.06	268.37	4.09	-8.97
CCC1=CNC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744607	0	29	0.0	-12.59	254.50	1.98	-10.61
CN(C(=O)C=CC1=CC=C(F)N=C1)S(=O)(=O)C(F)F	REAL250004744608	0	28	0.0	-16.53	268.14	3.21	-13.32
CN(C(=O)C1=CC2=NC=NN2C=C1)S(=O)(=O)C(F)F	REAL250004744609	0	27	0.0	-12.79	252.36	2.98	-9.81
CN(C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2)S(=O)(=O)C(F)F	REAL250004744610	0	33	0.0	-19.04	264.13	2.31	-16.73
CC1=CC=C(Cl)C(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744611	0	28	0.0	-13.44	268.02	4.65	-8.79
CCC(CCOC)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744612	0	34	0.0	-14.79	282.25	2.17	-12.62
CN(C(=O)CC1=CC=NN1C)S(=O)(=O)C(F)F	REAL250004744613	0	28	0.0	-13.38	251.49	1.03	-12.35
CN(C(=O)C1=CC=NN1CCF)S(=O)(=O)C(F)F	REAL250004744614	0	28	0.0	-11.03	245.16	1.09	-9.94
CCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)N=CS1	REAL250004744615	0	27	0.0	-14.46	255.73	2.96	-11.50
CN(C(=O)C1=CN=C2SC=CN12)S(=O)(=O)C(F)F	REAL250004744616	0	25	0.0	-12.83	239.88	1.49	-11.34
CC1=NC=C(CCC(=O)N(C)S(=O)(=O)C(F)F)S1	REAL250004744617	0	30	0.0	-10.92	279.30	2.24	-8.68
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)CCO1	REAL250004744618	0	27	0.0	-15.37	232.71	1.69	-13.68
CCCN1C=CC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744619	0	31	0.0	-13.15	278.78	3.57	-9.58
CCC(C)N1N=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744620	0	34	0.0	-11.20	278.27	2.35	-8.85
C[C@H](CC(F)(F)F)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744621	0	27	0.0	-9.06	243.04	2.12	-6.94
CCN1C=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744622	0	29	0.0	-12.15	245.22	2.73	-9.42
CN(C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F)S(=O)(=O)C(F)F	REAL250004744623	0	29	0.0	-14.28	262.09	4.12	-10.16
CN(C(=O)C1=CC2=C(CCCC2)O1)S(=O)(=O)C(F)F	REAL250004744624	0	32	0.0	-10.27	277.99	4.66	-5.61
CN(C(=O)CN1CCNC(=O)C1)S(=O)(=O)C(F)F	REAL250004744625	0	31	0.0	-14.15	258.47	-3.53	-17.68
CC1CC(=O)NC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744626	0	29	0.0	-19.39	253.64	-0.31	-19.70
CCC1CC(C(=O)N(C)S(=O)(=O)C(F)F)CCC1=O	REAL250004744627	0	36	0.0	-22.49	296.34	4.10	-18.39
CN(C(=O)C1CC2(C1)CCOC2)S(=O)(=O)C(F)F	REAL250004744628	0	33	0.0	-9.11	271.62	1.68	-7.43
CN(C(=O)C1=CC=C2CCCC2=N1)S(=O)(=O)C(F)F	REAL250004744629	0	31	0.0	-10.98	273.28	4.58	-6.40
CN(C(=O)C1=COC2=C1CCCC2)S(=O)(=O)C(F)F	REAL250004744630	0	32	0.0	-13.97	273.60	4.20	-9.77
CCC1(CC)CC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744631	0	37	0.0	-7.77	291.04	4.01	-3.76
CN(C(=O)CN1N=CN=N1)S(=O)(=O)C(F)F	REAL250004744632	0	23	0.0	-14.86	224.43	-0.31	-15.17
CN(C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C)S(=O)(=O)C(F)F	REAL250004744633	0	35	0.0	-16.75	282.32	4.82	-11.93
CN(C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1)S(=O)(=O)C(F)F	REAL250004744634	0	31	0.0	-19.47	279.61	3.95	-15.52
CC(C)=CCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744635	0	31	0.0	-8.34	263.86	3.29	-5.05
COC1=CC=NC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744636	0	28	0.0	-12.23	253.14	0.06	-12.17
CC(=O)OCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744637	0	30	0.0	-13.24	269.54	2.23	-11.01
CC1=C(C)OC(CCC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744638	0	33	0.0	-12.71	294.06	0.52	-12.19
CN(C(=O)C1=CN(C2COC2)N=N1)S(=O)(=O)C(F)F	REAL250004744639	0	29	0.0	-16.33	268.28	-0.36	-16.69
CN(C(=O)C1=NN(CCF)C=C1)S(=O)(=O)C(F)F	REAL250004744640	0	28	0.0	-13.82	263.88	2.95	-10.87
CN(C(=O)CCC1=CC=C(F)N=C1)S(=O)(=O)C(F)F	REAL250004744641	0	30	0.0	-13.22	276.75	2.55	-10.67
CCCC(CC)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744642	0	36	0.0	-7.57	286.36	3.95	-3.62
CN(C(=O)C1=COC2=C1CSC2)S(=O)(=O)C(F)F	REAL250004744643	0	27	0.0	-19.29	260.34	3.29	-16.00
CN(C(=O)C1C(F)(F)C12CC2)S(=O)(=O)C(F)F	REAL250004744644	0	26	0.0	-17.23	252.37	3.84	-13.39
CN(C(=O)C(F)C1=CC=C(F)C=C1)S(=O)(=O)C(F)F	REAL250004744645	0	28	0.0	-15.77	266.98	4.53	-11.24
C=CCOC(=O)NCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744646	0	30	0.0	-12.15	275.49	-0.96	-13.11
COCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)OC=C1	REAL250004744647	0	29	0.0	-12.24	266.85	1.71	-10.53
CN(C(=O)C1CC2C=CCC(C2)C1)S(=O)(=O)C(F)F	REAL250004744648	0	36	0.0	-7.00	278.98	4.50	-2.50
COC1=CN=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744649	0	28	0.0	-12.62	255.14	0.83	-11.79
CN(C(=O)C[C@H]1COC(=O)N1)S(=O)(=O)C(F)F	REAL250004744650	0	27	0.0	-16.54	242.59	-2.10	-18.64
CC1=CNC(CCC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744651	0	31	0.0	-13.33	273.91	1.57	-11.76
CN(C(=O)COC1CCCOC1)S(=O)(=O)C(F)F	REAL250004744652	0	33	0.0	-11.08	278.77	1.16	-9.92
CN(C(=O)C1CC(C)(C(C)(C)C)C1)S(=O)(=O)C(F)F	REAL250004744653	0	40	0.0	-15.83	310.36	5.19	-10.64
CC1=CC(CCC(=O)N(C)S(=O)(=O)C(F)F)=NN1C	REAL250004744654	0	34	0.0	-13.41	295.76	2.49	-10.92
CN(C(=O)C1=NN(C)C(F)=C1)S(=O)(=O)C(F)F	REAL250004744655	0	25	0.0	-15.01	243.27	1.89	-13.12
CN(C(=O)C1C(C)(C)C1(F)F)S(=O)(=O)C(F)F	REAL250004744656	0	28	0.0	-10.85	253.46	2.73	-8.12
CN(C(=O)C(F)CC1CC1)S(=O)(=O)C(F)F	REAL250004744657	0	28	0.0	-12.13	256.27	3.90	-8.23
CN(C(=O)C1=NC=C(Cl)C=N1)S(=O)(=O)C(F)F	REAL250004744658	0	23	0.0	-11.99	239.59	2.48	-9.51
CN(C(=O)C1COC(=O)N1)S(=O)(=O)C(F)F	REAL250004744659	0	24	0.0	-17.06	223.50	-2.59	-19.65
CN(C(=O)[C@H]1COC(=O)N1)S(=O)(=O)C(F)F	REAL250004744660	0	24	0.0	-16.98	223.76	-2.60	-19.58
CCC(CC(=O)N(C)S(=O)(=O)C(F)F)C1CC1	REAL250004744661	0	34	0.0	-8.38	279.03	3.93	-4.45
CC(=CC1CC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744662	0	29	0.0	-9.19	252.86	3.14	-6.05
CN(C(=O)C1CC2(CC(=O)N2)C1)S(=O)(=O)C(F)F	REAL250004744663	0	30	0.0	-14.36	264.54	-1.44	-15.80
CN(C(=O)C1CCC2=NN=NN2C1)S(=O)(=O)C(F)F	REAL250004744664	0	30	0.0	-20.34	266.08	1.37	-18.97
CN(C(=O)CCOC1CC1)S(=O)(=O)C(F)F	REAL250004744665	0	29	0.0	-9.16	259.97	1.42	-7.74
COCN1N=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744666	0	29	0.0	-10.61	256.32	-1.11	-11.72
CN(C(=O)CN1N=NN=C1C1CC1)S(=O)(=O)C(F)F	REAL250004744667	0	30	0.0	-17.43	270.43	1.25	-16.18
CN(C(=O)C=CC1=CC=NC=N1)S(=O)(=O)C(F)F	REAL250004744668	0	27	0.0	-16.93	259.65	3.33	-13.60
CCC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCOCC1	REAL250004744669	0	38	0.0	-8.00	294.77	2.41	-5.59
CN(C(=O)[C@H]1C[C@](O)(C#N)C1)S(=O)(=O)C(F)F	REAL250004744670	0	27	0.0	-12.19	245.18	-1.39	-13.58
CN(C(=O)CCC1CCC(=O)NC1)S(=O)(=O)C(F)F	REAL250004744671	0	35	0.0	-15.69	293.54	0.58	-15.11
CN(C(=O)C(F)CC1CCCC1)S(=O)(=O)C(F)F	REAL250004744672	0	34	0.0	-12.07	288.60	4.94	-7.13
CN(C(=O)C1CC2(C1)CCCO2)S(=O)(=O)C(F)F	REAL250004744673	0	33	0.0	-20.31	279.28	2.76	-17.55
COC1C[C@@H]2CC(C(=O)N(C)S(=O)(=O)C(F)F)C[C@H]12	REAL250004744674	0	36	0.0	-19.35	297.74	3.37	-15.98
CN(C(=O)[C@H]1CCC2=CC=CC=C21)S(=O)(=O)C(F)F	REAL250004744675	0	32	0.0	-11.21	269.19	4.52	-6.69
CN(C(=O)C1CCC2(CCC2)CC1)S(=O)(=O)C(F)F	REAL250004744676	0	38	0.0	-15.83	300.39	5.44	-10.39
COC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CC(C)=N1	REAL250004744677	0	31	0.0	-10.82	275.59	0.05	-10.77
COCCC(C)(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744678	0	37	0.0	-9.25	294.57	1.97	-7.28
CCSC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744679	0	28	0.0	-13.84	258.54	3.26	-10.58
CN(C(=O)CC1COCCO1)S(=O)(=O)C(F)F	REAL250004744680	0	30	0.0	-10.87	256.34	0.27	-10.60
CN(C(=O)CC(C)(C)C(C)(F)F)S(=O)(=O)C(F)F	REAL250004744681	0	33	0.0	-8.16	270.50	3.08	-5.08
CCC1(C)CC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744682	0	34	0.0	-16.12	280.87	4.46	-11.66
CC(CC(=O)N(C)S(=O)(=O)C(F)F)C(F)F	REAL250004744683	0	27	0.0	-10.03	241.19	2.10	-7.93
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C(C)C=N1	REAL250004744684	0	30	0.0	-10.45	263.96	1.96	-8.49
CN(C(=O)C1CCCC2=CC=NN21)S(=O)(=O)C(F)F	REAL250004744685	0	32	0.0	-11.21	273.59	3.39	-7.82
CN(C(=O)C1=CN=C2CCCC2=C1)S(=O)(=O)C(F)F	REAL250004744686	0	31	0.0	-15.54	271.75	3.49	-12.05
CN(C(=O)CC1OCCC1(C)C)S(=O)(=O)C(F)F	REAL250004744687	0	35	0.0	-9.62	280.88	2.20	-7.42
CC1=NN=C(CCC(=O)N(C)S(=O)(=O)C(F)F)N1C	REAL250004744688	0	33	0.0	-18.61	288.00	3.14	-15.47
CCC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(C)=N1	REAL250004744689	0	32	0.0	-11.31	274.16	1.51	-9.80
CN(C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21)S(=O)(=O)C(F)F	REAL250004744690	0	36	0.0	-8.73	277.58	2.27	-6.46
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NC(C)=N1	REAL250004744691	0	29	0.0	-10.89	265.88	3.10	-7.79
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=NS1	REAL250004744692	0	24	0.0	-10.69	228.82	0.84	-9.85
CN(C(=O)C=CC1=CN=CC=N1)S(=O)(=O)C(F)F	REAL250004744693	0	27	0.0	-14.22	259.08	1.66	-12.56
CCCC1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=CS1	REAL250004744694	0	30	0.0	-13.75	283.23	3.67	-10.08
CN(C(=O)C1=CN=C(F)C(F)=C1)S(=O)(=O)C(F)F	REAL250004744695	0	24	0.0	-12.64	239.95	1.71	-10.93
CN(C(=O)[C@@H]1CCC2=CC=CC=C21)S(=O)(=O)C(F)F	REAL250004744696	0	32	0.0	-10.02	268.16	4.54	-5.48
COC1=CC=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C1F	REAL250004744697	0	28	0.0	-16.06	262.57	2.02	-14.04
CN(C(=O)C1=NN(CC#N)C=C1)S(=O)(=O)C(F)F	REAL250004744698	0	26	0.0	-22.67	256.70	2.55	-20.12
CN(C(=O)C1=CC=C2CCOC2=C1)S(=O)(=O)C(F)F	REAL250004744699	0	30	0.0	-19.26	265.58	3.26	-16.00
CN(C(=O)CC1C[C@@H]2COC[C@H]12)S(=O)(=O)C(F)F	REAL250004744700	0	33	0.0	-10.22	272.67	1.83	-8.39
CN(C(=O)CN1N=NC(C2CC2)=N1)S(=O)(=O)C(F)F	REAL250004744701	0	30	0.0	-14.61	274.99	0.98	-13.63
CCN1C=NC(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744702	0	27	0.0	-21.02	252.50	3.75	-17.27
CN(C(=O)C1=CC=NN1CC#N)S(=O)(=O)C(F)F	REAL250004744703	0	26	0.0	-14.84	239.37	0.68	-14.16
CC(C)CC(F)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744704	0	30	0.0	-11.42	263.45	3.58	-7.84
C=C(Cl)CCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744705	0	25	0.0	-9.84	244.81	2.48	-7.36
CC(CC1CCC1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744706	0	34	0.0	-12.34	278.97	4.56	-7.78
CN(C(=O)CCCC1CCC1)S(=O)(=O)C(F)F	REAL250004744707	0	34	0.0	-8.69	285.30	4.23	-4.46
CN(C(=O)C1CCC[N@H+](C)C1)S(=O)(=O)C(F)F	REAL250004744708	0	34	1.0	-42.64	268.29	3.64	-39.00
CN(C(=O)C1CCC[N@@H+](C)C1)S(=O)(=O)C(F)F	REAL250004744708	1	34	1.0	-49.67	275.35	3.60	-46.07
CC(CN1C=CN=C1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744709	0	31	0.0	-12.44	267.80	3.61	-8.83
CN(C(=O)C1=CN=C2OC=CC2=C1)S(=O)(=O)C(F)F	REAL250004744710	0	27	0.0	-15.61	249.16	-0.03	-15.64
C=CCC(C)(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744711	0	34	0.0	-8.60	275.83	3.52	-5.08
CCC(CC(=O)N(C)S(=O)(=O)C(F)F)OC	REAL250004744712	0	31	0.0	-10.19	262.31	1.96	-8.23
CN(C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1)S(=O)(=O)C(F)F	REAL250004744713	0	38	0.0	-9.50	306.41	2.94	-6.56
CCC(CC(=O)N(C)S(=O)(=O)C(F)F)C1CCC1	REAL250004744714	0	37	0.0	-7.76	291.39	4.38	-3.38
CC1=NC=CC=C1C=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744715	0	31	0.0	-19.78	280.01	3.78	-16.00
CC1=CN=CC=C1C=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744716	0	31	0.0	-15.36	279.72	3.80	-11.56
CC(=CC1=CC=CS1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744717	0	29	0.0	-12.93	262.76	4.09	-8.84
CN(C(=O)C1CC2CCC(C2)C1)S(=O)(=O)C(F)F	REAL250004744718	0	35	0.0	-6.70	256.87	3.21	-3.49
CN(C(=O)C1CC(=O)C1(C)C)S(=O)(=O)C(F)F	REAL250004744719	0	30	0.0	-9.82	253.54	2.02	-7.80
CC(C)[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744720	0	31	0.0	-8.58	265.98	3.30	-5.28
CCCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)OC=N1	REAL250004744721	0	30	0.0	-16.10	271.12	0.70	-15.40
CC1=CC=C(C)C(C(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744722	0	30	0.0	-9.09	268.32	2.38	-6.71
CN(C(=O)[C@H]1C[C@H](N2C=CN=N2)C1)S(=O)(=O)C(F)F	REAL250004744723	0	31	0.0	-13.01	265.57	1.15	-11.86
C=CC1(CC(=O)N(C)S(=O)(=O)C(F)F)CCOCC1	REAL250004744724	0	36	0.0	-8.54	281.71	1.97	-6.57
CN(C(=O)C1=C2C=CNC2=CN=C1)S(=O)(=O)C(F)F	REAL250004744725	0	28	0.0	-13.72	254.98	0.72	-13.00
CN(C(=O)CC1CCCC(C#N)C1)S(=O)(=O)C(F)F	REAL250004744726	0	35	0.0	-18.04	290.65	3.84	-14.20
CN(C(=O)CCC1=NC=C(F)C=N1)S(=O)(=O)C(F)F	REAL250004744727	0	29	0.0	-10.84	269.01	1.56	-9.28
CN(C(=O)[C@@H]1CC=CCC1)S(=O)(=O)C(F)F	REAL250004744728	0	29	0.0	-7.02	238.42	2.91	-4.11
CN(C(=O)CC1CC(=O)C1)S(=O)(=O)C(F)F	REAL250004744729	0	27	0.0	-14.37	244.65	1.75	-12.62
CN(C(=O)C1=CC=CC2=CN=NN21)S(=O)(=O)C(F)F	REAL250004744730	0	27	0.0	-23.56	252.28	1.07	-22.49
CC1=CC=CN=C1C=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744731	0	31	0.0	-16.28	282.31	4.05	-12.23
CCC1=CSC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744732	0	28	0.0	-7.85	247.17	2.75	-5.10
CC(C)C1CC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744733	0	34	0.0	-8.84	280.84	3.98	-4.86
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NNC1=O	REAL250004744734	0	27	0.0	-12.76	252.28	0.29	-12.47
CN(C(=O)C1=C2C=CC=CN2N=N1)S(=O)(=O)C(F)F	REAL250004744735	0	27	0.0	-15.87	253.91	2.48	-13.39
CC1CCC(CC(=O)N(C)S(=O)(=O)C(F)F)CC1C	REAL250004744736	0	40	0.0	-7.78	309.44	4.86	-2.92
CN(C(=O)CC1=CN=CN=C1)S(=O)(=O)C(F)F	REAL250004744737	0	26	0.0	-13.90	243.76	1.59	-12.31
CN(C(=O)C=CC1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004744738	0	29	0.0	-13.33	266.85	5.03	-8.30
CN(C(=O)C1=CSC2=CN=CN21)S(=O)(=O)C(F)F	REAL250004744739	0	25	0.0	-13.44	248.10	3.02	-10.42
CC1=NC(C#N)=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744740	0	28	0.0	-13.72	264.31	1.57	-12.15
CN(C(=O)C1=CN=C(C(C)(C)C)O1)S(=O)(=O)C(F)F	REAL250004744741	0	33	0.0	-11.05	286.91	0.96	-10.09
CN(C(=O)C1=CC2=CC=CC=C2C1)S(=O)(=O)C(F)F	REAL250004744742	0	30	0.0	-12.91	266.86	5.28	-7.63
CN(C(=O)C1CC(C)(F)C1)S(=O)(=O)C(F)F	REAL250004744743	0	28	0.0	-8.26	240.16	2.37	-5.89
CN(C(=O)C1=CN=CN(C)C1=O)S(=O)(=O)C(F)F	REAL250004744744	0	27	0.0	-18.56	248.70	1.22	-17.34
C=CCCC(CC(C)C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744745	0	40	0.0	-7.05	314.84	4.89	-2.16
C=CCC(CC(C)C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744746	0	37	0.0	-16.15	301.26	4.89	-11.26
CC1CCC(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744747	0	29	0.0	-10.41	241.40	1.85	-8.56
CN(C(=O)C1=CN=C2N=CC=CN12)S(=O)(=O)C(F)F	REAL250004744748	0	27	0.0	-16.34	243.09	3.07	-13.27
C#CC1=CC=CC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744749	0	27	0.0	-18.69	256.18	4.55	-14.14
C[C@@H](C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=C(F)C=C1	REAL250004744750	0	31	0.0	-18.63	275.51	4.76	-13.87
CN(C(=O)C1CC2(CC2F)C1)S(=O)(=O)C(F)F	REAL250004744751	0	29	0.0	-17.41	262.44	4.17	-13.24
CN(C(=O)C1=NN2CC(F)CC2=C1)S(=O)(=O)C(F)F	REAL250004744752	0	29	0.0	-19.38	267.13	2.86	-16.52
CC1=CC=CC([C@@H](C)C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744753	0	34	0.0	-17.97	290.26	5.35	-12.62
COC1=CC(C)=C(C(=O)N(C)S(=O)(=O)C(F)F)C=N1	REAL250004744754	0	31	0.0	-9.79	275.33	-0.25	-10.04
CN(C(=O)C[C@@H]1CC=CCC1)S(=O)(=O)C(F)F	REAL250004744755	0	32	0.0	-8.20	262.32	3.72	-4.48
COCCOCC=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744756	0	33	0.0	-16.61	299.45	1.36	-15.25
CC1=CCC(C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744757	0	32	0.0	-11.14	269.14	4.35	-6.79
CC[C@H](CC(=O)N(C)S(=O)(=O)C(F)F)C(C)C	REAL250004744758	0	36	0.0	-7.52	279.84	3.48	-4.04
CC1=C(CC(=O)N(C)S(=O)(=O)C(F)F)SC=C1	REAL250004744759	0	28	0.0	-10.16	257.70	3.10	-7.06
CN(C(=O)CC12CC(C1)C2)S(=O)(=O)C(F)F	REAL250004744760	0	29	0.0	-8.85	247.81	3.32	-5.53
CCC(C(=O)N(C)S(=O)(=O)C(F)F)N1C=NC=N1	REAL250004744761	0	30	0.0	-16.06	265.64	3.96	-12.10
CC1=NN(CC(=O)N(C)S(=O)(=O)C(F)F)C(C)=C1C	REAL250004744762	0	34	0.0	-16.05	291.92	2.41	-13.64
CC(=O)C1=NC(C(=O)N(C)S(=O)(=O)C(F)F)=CS1	REAL250004744763	0	26	0.0	-17.79	262.69	2.07	-15.72
CN(C(=O)C=CC1CCCO1)S(=O)(=O)C(F)F	REAL250004744764	0	30	0.0	-18.49	267.52	2.41	-16.08
CCC=CC=CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744765	0	29	0.0	-15.95	267.81	4.32	-11.63
CN(C(=O)C1=CN2N=CC=C2C=C1)S(=O)(=O)C(F)F	REAL250004744766	0	28	0.0	-11.11	257.51	2.28	-8.83
CN(C(=O)C1CCCC2=NN=CN21)S(=O)(=O)C(F)F	REAL250004744767	0	31	0.0	-16.00	262.07	3.40	-12.60
CN(C(=O)CC1CCCC(C)(C)O1)S(=O)(=O)C(F)F	REAL250004744768	0	38	0.0	-8.94	303.07	3.43	-5.51
CCN1C(=O)CCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744769	0	32	0.0	-22.29	281.67	2.79	-19.50
CN(C(=O)CC1CC=CC1)S(=O)(=O)C(F)F	REAL250004744770	0	29	0.0	-9.53	249.21	3.06	-6.47
CN(C(=O)C1=CC=NC2=C1CCC2)S(=O)(=O)C(F)F	REAL250004744771	0	31	0.0	-11.68	268.82	2.59	-9.09
COC(C(=O)N(C)S(=O)(=O)C(F)F)C1=CC=CN=C1	REAL250004744772	0	31	0.0	-17.56	279.93	2.15	-15.41
CN(C(=O)CCC1=CC=CC(=O)N1)S(=O)(=O)C(F)F	REAL250004744773	0	31	0.0	-16.74	277.25	1.09	-15.65
CCC1=C(C)SC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744774	0	31	0.0	-8.70	278.33	3.64	-5.06
CN(C(=O)C1CCOC(=O)CC1)S(=O)(=O)C(F)F	REAL250004744775	0	31	0.0	-21.96	263.78	2.95	-19.01
CN(C(=O)CCCCCF)S(=O)(=O)C(F)F	REAL250004744776	0	30	0.0	-11.29	264.46	2.99	-8.30
CCN1N=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C1C	REAL250004744777	0	30	0.0	-11.87	269.74	1.79	-10.08
CN(C(=O)C1CC(=O)CO1)S(=O)(=O)C(F)F	REAL250004744778	0	25	0.0	-11.25	222.63	0.09	-11.16
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CN(C)C1=O	REAL250004744779	0	31	0.0	-17.21	275.51	2.92	-14.29
CC1=NN=NN1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744780	0	26	0.0	-17.88	238.98	-0.24	-18.12
CN(C(=O)CC1CC(C(F)F)C1)S(=O)(=O)C(F)F	REAL250004744781	0	31	0.0	-10.10	273.07	3.46	-6.64
CN(C(=O)CC1=CN=NN1C)S(=O)(=O)C(F)F	REAL250004744782	0	27	0.0	-17.41	248.49	-0.09	-17.50
CN(C(=O)[C@]12C[C@H]1[C@H](F)C2)S(=O)(=O)C(F)F	REAL250004744783	0	26	0.0	-19.30	241.11	3.46	-15.84
CN(C(=O)C1=NC=C(F)C=N1)S(=O)(=O)C(F)F	REAL250004744784	0	23	0.0	-16.31	229.01	2.05	-14.26
CN(C(=O)C1=CC=NN1CC1CC1)S(=O)(=O)C(F)F	REAL250004744785	0	32	0.0	-8.60	273.09	2.67	-5.93
CN(C(=O)C1CCOCC1(C)C)S(=O)(=O)C(F)F	REAL250004744786	0	35	0.0	-12.42	274.55	2.24	-10.18
CN(C(=O)C1=CC=CC2=NN=CN21)S(=O)(=O)C(F)F	REAL250004744787	0	27	0.0	-17.75	249.58	3.02	-14.73
CN(C(=O)C1CCC(F)(F)CO1)S(=O)(=O)C(F)F	REAL250004744788	0	29	0.0	-19.79	258.79	2.46	-17.33
CN(C(=O)CC1OCCCC1(C)C)S(=O)(=O)C(F)F	REAL250004744789	0	38	0.0	-10.21	294.72	3.34	-6.87
CC1=NN(CC(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004744790	0	26	0.0	-14.54	243.53	-0.53	-15.07
CN(C(=O)C1=CC=C2C=COC2=C1)S(=O)(=O)C(F)F	REAL250004744791	0	28	0.0	-12.15	254.89	3.06	-9.09
CC1=C(C)NC(=O)C(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744792	0	31	0.0	-21.36	274.24	1.64	-19.72
CCN1N=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1C	REAL250004744793	0	31	0.0	-16.60	277.44	3.33	-13.27
CN(C(=O)CC1CC2CC2C1)S(=O)(=O)C(F)F	REAL250004744794	0	32	0.0	-8.29	265.32	3.89	-4.40
CCCN1C=CC=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744795	0	32	0.0	-9.15	267.91	3.61	-5.54
CN(C(=O)C1=CN2N=NC=C2C=C1)S(=O)(=O)C(F)F	REAL250004744796	0	27	0.0	-24.44	251.26	1.92	-22.52
CN(C(=O)CCNC1=CN=CN=C1)S(=O)(=O)C(F)F	REAL250004744797	0	31	0.0	-13.73	279.00	0.56	-13.17
CN(C(=O)CC1CC2(CCC2)C1)S(=O)(=O)C(F)F	REAL250004744798	0	35	0.0	-8.63	290.99	4.52	-4.11
CN(C(=O)C1CCC2=CC=NN2C1)S(=O)(=O)C(F)F	REAL250004744799	0	32	0.0	-13.96	276.77	2.84	-11.12
CN(C(=O)COC1=CN(C)N=C1)S(=O)(=O)C(F)F	REAL250004744800	0	29	0.0	-13.99	267.82	1.28	-12.71
CN(C(=O)C=CC1=CC=NC=C1)S(=O)(=O)C(F)F	REAL250004744801	0	28	0.0	-15.55	261.89	3.28	-12.27
CN(C(=O)C1CC(=O)CC12CCC2)S(=O)(=O)C(F)F	REAL250004744802	0	34	0.0	-17.78	280.94	3.87	-13.91
CN(C(=O)C1CC2=CC=CN=C2C1)S(=O)(=O)C(F)F	REAL250004744803	0	31	0.0	-22.96	274.84	3.69	-19.27
CN(C(=O)C1COC(=O)O1)S(=O)(=O)C(F)F	REAL250004744804	0	23	0.0	-25.16	224.68	1.50	-23.66
CC(C(=O)N(C)S(=O)(=O)C(F)F)C1CCOC1	REAL250004744805	0	32	0.0	-13.00	267.13	1.89	-11.11
CN(C(=O)[C@@H]1CC[C@@H]2C[C@@H]21)S(=O)(=O)C(F)F	REAL250004744806	0	29	0.0	-7.68	233.43	2.76	-4.92
CN(C(=O)C1COC2COCC21)S(=O)(=O)C(F)F	REAL250004744807	0	31	0.0	-8.94	251.71	-0.88	-9.82
CC1=CC=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744808	0	27	0.0	-15.23	249.25	3.44	-11.79
CC1CCOC1CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744809	0	32	0.0	-9.93	267.98	1.77	-8.16
COC1CC(CC(=O)N(C)S(=O)(=O)C(F)F)C1(C)C	REAL250004744810	0	38	0.0	-8.90	308.49	2.66	-6.24
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NN1C	REAL250004744811	0	28	0.0	-13.28	255.45	2.41	-10.87
C=C1CC2(C1)CC(C(=O)N(C)S(=O)(=O)C(F)F)C2	REAL250004744812	0	33	0.0	-8.16	281.72	4.27	-3.89
CN(C(=O)C1CCC2C1C2(F)F)S(=O)(=O)C(F)F	REAL250004744813	0	29	0.0	-21.60	254.72	3.77	-17.83
CN(C(=O)CC12CCC(CC1)C2)S(=O)(=O)C(F)F	REAL250004744814	0	35	0.0	-7.98	274.83	4.08	-3.90
CCCOCCCC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744815	0	34	0.0	-11.00	291.92	2.12	-8.88
CN(C(=O)C1=CN2C=NN=C2C=N1)S(=O)(=O)C(F)F	REAL250004744816	0	26	0.0	-15.50	248.64	3.99	-11.51
CC(C)C(C)C(C)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744817	0	39	0.0	-7.66	296.56	3.99	-3.67
COC1CC2(C1)CC(C(=O)N(C)S(=O)(=O)C(F)F)C2	REAL250004744818	0	36	0.0	-9.99	301.56	2.64	-7.35
CO[C@@H]1C[C@@]2(C(=O)N(C)S(=O)(=O)C(F)F)C[C@@H]12	REAL250004744819	0	30	0.0	-10.14	260.68	1.33	-8.81
CN(C(=O)C1CCC(C)(C)OC1)S(=O)(=O)C(F)F	REAL250004744820	0	35	0.0	-11.18	282.70	2.60	-8.58
CN(C(=O)CC1CCCNC(=O)C1)S(=O)(=O)C(F)F	REAL250004744821	0	35	0.0	-18.97	286.63	0.42	-18.55
CN(C(=O)CC1(C)CCCO1)S(=O)(=O)C(F)F	REAL250004744822	0	32	0.0	-10.09	258.44	2.18	-7.91
COC1=CC=CC(CC(=O)N(C)S(=O)(=O)C(F)F)=N1	REAL250004744823	0	31	0.0	-15.29	279.59	0.63	-14.66
CN(C(=O)C1C2C3CC1C(=O)C32)S(=O)(=O)C(F)F	REAL250004744824	0	29	0.0	-24.52	255.69	3.37	-21.15
CN(C(=O)C1=CC=CN2N=NC=C12)S(=O)(=O)C(F)F	REAL250004744825	0	27	0.0	-20.06	252.80	1.00	-19.06
CN(C(=O)CC1CC2(CC2)C1)S(=O)(=O)C(F)F	REAL250004744826	0	32	0.0	-8.97	274.49	4.06	-4.91
CC1=NN(C)C(CC(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744827	0	31	0.0	-14.56	277.05	1.71	-12.85
CCC(C)CC(C)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744828	0	36	0.0	-11.39	291.26	4.52	-6.87
CC(CC(=O)N(C)S(=O)(=O)C(F)F)CC(F)(F)F	REAL250004744829	0	30	0.0	-11.46	267.07	2.93	-8.53
CN(C(=O)C1CC12CC(C)(C)C2)S(=O)(=O)C(F)F	REAL250004744830	0	35	0.0	-8.30	294.83	4.45	-3.85
CN(C(=O)C1CCCC12CCC2)S(=O)(=O)C(F)F	REAL250004744831	0	35	0.0	-7.03	274.91	4.01	-3.02
CC1=NN=C2CC(C(=O)N(C)S(=O)(=O)C(F)F)CN12	REAL250004744832	0	31	0.0	-33.32	276.71	3.86	-29.46
CN(C(=O)CC12CC(C)(C1)OC2)S(=O)(=O)C(F)F	REAL250004744833	0	33	0.0	-11.45	276.57	1.79	-9.66
CN(C(=O)C1=CN=C2C=CC=CN12)S(=O)(=O)C(F)F	REAL250004744834	0	28	0.0	-13.32	247.51	2.34	-10.98
CN(C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12)S(=O)(=O)C(F)F	REAL250004744835	0	38	0.0	-8.29	288.55	4.49	-3.80
C[C@@H]1C[C@@]2(C(=O)N(C)S(=O)(=O)C(F)F)C[C@@H]12	REAL250004744836	0	29	0.0	-11.70	256.02	4.03	-7.67
CN(C(=O)CCC12CCC(CC1)C2)S(=O)(=O)C(F)F	REAL250004744837	0	38	0.0	-7.89	296.88	4.73	-3.16
CN(C(=O)CC12CC(C1)C(=O)NC2)S(=O)(=O)C(F)F	REAL250004744838	0	33	0.0	-13.95	273.61	0.02	-13.93
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)C=C1C#N	REAL250004744839	0	28	0.0	-12.63	266.79	1.92	-10.71
CN(C(=O)[C@@H]1CCC(=O)O1)S(=O)(=O)C(F)F	REAL250004744840	0	25	0.0	-30.11	232.46	2.22	-27.89
CN(C(=O)C(F)C1CCC1)S(=O)(=O)C(F)F	REAL250004744841	0	28	0.0	-17.17	246.28	3.42	-13.75
CN(C(=O)C(F)C1CCOC1)S(=O)(=O)C(F)F	REAL250004744842	0	29	0.0	-19.71	255.28	1.60	-18.11
CCC1(C)CCC(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744843	0	35	0.0	-10.79	278.60	3.10	-7.69
CN(C(=O)C1CC2(CCC2)CO1)S(=O)(=O)C(F)F	REAL250004744844	0	33	0.0	-20.77	278.62	3.39	-17.38
CN(C(=O)C1CC2(CC(F)C2)C1)S(=O)(=O)C(F)F	REAL250004744845	0	32	0.0	-10.87	274.71	3.75	-7.12
CN(C(=O)C1=CC2=CN=NN2C=C1)S(=O)(=O)C(F)F	REAL250004744846	0	27	0.0	-15.82	249.96	1.19	-14.63
CN(C(=O)C12CC(C1)OC2)S(=O)(=O)C(F)F	REAL250004744847	0	27	0.0	-15.65	235.65	0.99	-14.66
CN(C(=O)CSC1=CN(C)N=C1)S(=O)(=O)C(F)F	REAL250004744848	0	29	0.0	-12.97	277.84	1.93	-11.04
CN(C(=O)CC1CC2(CCC2)CO1)S(=O)(=O)C(F)F	REAL250004744849	0	36	0.0	-9.70	294.76	2.81	-6.89
CN(C(=O)C1=CC=C(CCF)C=C1)S(=O)(=O)C(F)F	REAL250004744850	0	31	0.0	-13.10	280.00	5.02	-8.08
CN(C(=O)C1CC2=CSC=C2C1)S(=O)(=O)C(F)F	REAL250004744851	0	29	0.0	-8.17	256.58	3.40	-4.77
CN(C(=O)C1CCCC(C)(C)CC1)S(=O)(=O)C(F)F	REAL250004744852	0	40	0.0	-12.10	296.21	5.00	-7.10
CC(C)[C@H]1CC[C@@H](C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744853	0	40	0.0	-11.42	305.19	5.25	-6.17
COC1=CN=NC(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744854	0	27	0.0	-14.62	253.12	0.54	-14.08
CN(C(=O)[C@@H]1C[C@H]1C(C)(F)F)S(=O)(=O)C(F)F	REAL250004744855	0	28	0.0	-10.27	257.63	2.88	-7.39
CC1CC(=O)NCC1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744856	0	32	0.0	-20.65	272.55	0.39	-20.26
CN(C(=O)C1(F)C(C)(C)C1(C)C)S(=O)(=O)C(F)F	REAL250004744857	0	34	0.0	-8.37	271.56	3.48	-4.89
C[C@@H]1OCC[C@@H]1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744858	0	29	0.0	-10.38	241.02	0.54	-9.84
CN(C(=O)CC1COC(C)(C)C1)S(=O)(=O)C(F)F	REAL250004744859	0	35	0.0	-9.96	286.74	2.08	-7.88
CN(C(=O)CC1CCC(=O)NC1=O)S(=O)(=O)C(F)F	REAL250004744860	0	31	0.0	-20.89	270.67	0.54	-20.35
CN(C(=O)C1CCCCC(=O)C1)S(=O)(=O)C(F)F	REAL250004744861	0	33	0.0	-11.79	274.43	3.42	-8.37
COC1(C#N)CC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744862	0	30	0.0	-10.79	268.21	0.82	-9.97
CN(C(=O)C1CCC2(CCC2)O1)S(=O)(=O)C(F)F	REAL250004744863	0	33	0.0	-20.80	278.23	3.46	-17.34
CC1CCCC(C(=O)N(C)S(=O)(=O)C(F)F)CC1	REAL250004744864	0	37	0.0	-7.23	283.54	4.15	-3.08
CN(C(=O)C1=CC=C2CCC2=C1)S(=O)(=O)C(F)F	REAL250004744865	0	29	0.0	-11.31	254.63	4.05	-7.26
CN(C(=O)[C@@H]1C[C@@H]1C(F)F)S(=O)(=O)C(F)F	REAL250004744866	0	25	0.0	-10.03	231.22	2.31	-7.72
CN(C(=O)C1=NC2=NC=CN2C=C1)S(=O)(=O)C(F)F	REAL250004744867	0	27	0.0	-17.37	253.60	5.67	-11.70
COC(=O)C1CCC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744868	0	34	0.0	-20.80	291.65	3.78	-17.02
CC1=NNC(C(=O)N(C)S(=O)(=O)C(F)F)=C1Cl	REAL250004744869	0	25	0.0	-9.19	250.90	0.39	-8.80
CN(C(=O)CCC(C)(C)C#N)S(=O)(=O)C(F)F	REAL250004744870	0	31	0.0	-12.20	267.21	2.59	-9.61
CN(C(=O)C1CC(C2CCC2)C1)S(=O)(=O)C(F)F	REAL250004744871	0	35	0.0	-8.87	287.71	4.70	-4.17
CN(C(=O)C1CCCC2(CCC2)C1)S(=O)(=O)C(F)F	REAL250004744872	0	38	0.0	-11.54	300.15	5.45	-6.09
CN(C(=O)C1=CC=CC2=C1COC2)S(=O)(=O)C(F)F	REAL250004744873	0	30	0.0	-17.77	266.65	2.72	-15.05
CC1CC(C(=O)N(C)S(=O)(=O)C(F)F)CCS1	REAL250004744874	0	32	0.0	-17.20	276.04	4.17	-13.03
CN(C(=O)CCC(C)(C)F)S(=O)(=O)C(F)F	REAL250004744875	0	30	0.0	-8.15	259.61	2.70	-5.45
COC1CC(CCC(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744876	0	35	0.0	-9.80	294.38	2.31	-7.49
CCC1=C(C)C(C(=O)N(C)S(=O)(=O)C(F)F)=NO1	REAL250004744877	0	30	0.0	-10.41	269.67	3.62	-6.79
CN(C(=O)CN1C=NC=N1)S(=O)(=O)C(F)F	REAL250004744878	0	24	0.0	-18.58	228.90	2.37	-16.21
COCC(C)(O)CC(=O)N(C)S(=O)(=O)C(F)F	REAL250004744879	0	32	0.0	-11.03	268.43	-0.65	-11.68
CCC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CS1	REAL250004744880	0	28	0.0	-8.85	259.78	2.98	-5.87
CN(C(=O)[C@H]1C[C@H]([NH+](C)C)C1)S(=O)(=O)C(F)F	REAL250004744881	0	34	1.0	-37.82	275.01	3.13	-34.69
CCCCN1C=C(C(=O)N(C)S(=O)(=O)C(F)F)N=N1	REAL250004744882	0	33	0.0	-15.06	296.22	2.91	-12.15
COC(=O)[C@@H]1[C@H](C(=O)N(C)S(=O)(=O)C(F)F)C1(C)C	REAL250004744883	0	34	0.0	-12.67	291.03	3.35	-9.32
CCCC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NN1C	REAL250004744884	0	34	0.0	-16.51	299.67	3.95	-12.56
CCCC1=NN(C)C(C(=O)N(C)S(=O)(=O)C(F)F)=C1	REAL250004744885	0	34	0.0	-11.93	284.59	2.42	-9.51
CN(C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1)S(=O)(=O)C(F)F	REAL250004744886	0	40	1.0	-41.90	300.48	4.54	-37.36
CC(C)CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=NO1	REAL250004744887	0	33	0.0	-13.26	292.75	4.40	-8.86
CC1=C(C2CC2)ON=C1C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744888	0	31	0.0	-9.09	281.26	4.32	-4.77
CN(C(=O)C(F)C1CCOCC1)S(=O)(=O)C(F)F	REAL250004744889	0	32	0.0	-12.28	276.02	2.29	-9.99
CN(C(=O)C1CC(=O)NC1(C)C)S(=O)(=O)C(F)F	REAL250004744890	0	32	0.0	-12.59	259.02	-0.66	-13.25
CN(C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21)S(=O)(=O)C(F)F	REAL250004744891	0	30	0.0	-24.34	263.74	0.41	-23.93
CC1CC(CC(=O)N(C)S(=O)(=O)C(F)F)C(C)O1	REAL250004744892	0	35	0.0	-8.81	282.41	1.92	-6.89
CN(C(=O)C1=COC(Cl)=C1)S(=O)(=O)C(F)F	REAL250004744893	0	22	0.0	-14.33	228.57	2.23	-12.10
CC1=C(C(=O)N(C)S(=O)(=O)C(F)F)SC(F)=C1	REAL250004744894	0	25	0.0	-10.37	243.74	3.08	-7.29
CN(C(=O)[C@@H]1[C@H](C(F)F)C1(C)C)S(=O)(=O)C(F)F	REAL250004744895	0	31	0.0	-13.02	270.57	3.97	-9.05
CN(C(=O)C1=CC(C2CC2)=CC=N1)S(=O)(=O)C(F)F	REAL250004744896	0	31	0.0	-10.90	277.31	4.83	-6.07
COC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(C)=N1	REAL250004744897	0	30	0.0	-11.97	269.53	-2.29	-14.26
CC(CC1=CC=NC=C1)C(=O)N(C)S(=O)(=O)C(F)F	REAL250004744898	0	33	0.0	-17.37	286.01	3.74	-13.63
CN(C(=O)C1C2C3CC1CC32)S(=O)(=O)C(F)F	REAL250004744899	0	30	0.0	-12.08	252.62	4.29	-7.79
CN(C(=O)C1CC(N2C=CN=C2)C1)S(=O)(=O)C(F)F	REAL250004744900	0	32	0.0	-12.46	274.80	3.95	-8.51
CN(C(=O)C1CCCN2C=NN=C12)S(=O)(=O)C(F)F	REAL250004744901	0	31	0.0	-17.92	267.33	4.45	-13.47
CN(C(=O)C=CC1CCC1)S(=O)(=O)C(F)F	REAL250004744902	0	29	0.0	-16.16	259.36	4.26	-11.90
CC1=CC(C(=O)N(C)S(=O)(=O)C(F)F)=CN1C	REAL250004744903	0	29	0.0	-10.81	253.76	2.84	-7.97
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(F)F)C(F)=C1	REAL250004744904	0	31	0.0	-11.88	277.93	4.05	-7.83
CCOC1=C(C(=O)N(C)S(=O)(=O)C(F)F)C=CS1	REAL250004744905	0	29	0.0	-14.44	274.08	3.12	-11.32
CC[N@@H+]1CCCC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744906	0	37	1.0	-49.21	291.33	4.21	-45.00
CC[N@H+]1CCCC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744906	1	37	1.0	-39.90	283.31	3.43	-36.47
CN(C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1)S(=O)(=O)C(F)F	REAL250004744907	0	32	0.0	-16.53	284.30	5.78	-10.75
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(F)F)O1	REAL250004744908	0	24	0.0	-15.10	230.84	-0.64	-15.74
CCC[N@@H+]1CCCC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744909	0	40	1.0	-44.43	306.76	5.10	-39.33
CCC[N@H+]1CCCC(C(=O)N(C)S(=O)(=O)C(F)F)C1	REAL250004744909	1	40	1.0	-51.51	315.39	5.08	-46.43
CN(C(=O)[C@H]1C[C@H](N2C=NN=C2)C1)S(=O)(=O)C(F)F	REAL250004744910	0	31	0.0	-25.46	276.34	5.41	-20.05
CCN(C(=O)C1=CC=CO1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744911	0	35	0.0	-14.87	299.08	6.26	-8.61
CCN(C(=O)C1CC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744912	0	35	0.0	-8.68	290.07	5.56	-3.12
CCN(C(=O)CC(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744913	0	40	0.0	-7.72	314.23	6.18	-1.54
CCCCCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744914	0	43	0.0	-7.83	340.51	7.15	-0.68
CCN(C(=O)C1=COC=C1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744915	0	35	0.0	-15.26	300.30	5.84	-9.42
CCN(C(=O)C1CCC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744916	0	38	0.0	-14.80	303.77	6.86	-7.94
CCN(C(=O)C1CCCC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744917	0	41	0.0	-14.12	321.27	7.44	-6.68
CCN(C(=O)CC(C)(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744918	0	43	0.0	-7.25	329.20	6.71	-0.54
CCOCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744919	0	38	0.0	-10.20	310.59	5.18	-5.02
CCN(C(=O)C=C(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744920	0	38	0.0	-8.96	307.35	6.04	-2.92
CCN(C(=O)CCC(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744921	0	43	0.0	-7.76	336.57	6.88	-0.88
CCN(C(=O)CCCOC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744922	0	41	0.0	-9.56	331.18	4.66	-4.90
CCN(C(=O)C1CC1C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744923	0	38	0.0	-8.59	311.47	6.25	-2.34
CCC(CC)C(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744924	0	43	0.0	-14.37	326.58	7.09	-7.28
CCN(C(=O)CSC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744925	0	35	0.0	-9.60	299.07	5.29	-4.31
CCC(C)C(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744926	0	40	0.0	-14.39	311.63	6.62	-7.77
CCN(C(=O)C(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744927	0	37	0.0	-14.17	297.15	6.13	-8.04
CCCCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744928	0	40	0.0	-7.95	319.01	6.37	-1.58
CCCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744929	0	37	0.0	-7.97	297.51	5.59	-2.38
CCN(C(=O)CC1CC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744930	0	38	0.0	-8.36	309.93	6.42	-1.94
CCN(C(=O)C(C)OC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744931	0	38	0.0	-17.31	308.57	5.18	-12.13
CCN(C(=O)C(C)OC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744932	0	38	0.0	-17.31	308.57	5.18	-12.13
CCN(C(=O)COC(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744933	0	41	0.0	-10.10	330.85	5.92	-4.18
CCN(C(=O)CC(C)OC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744934	0	41	0.0	-9.73	328.81	5.41	-4.32
CCN(C(=O)C1=COC=N1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744935	0	34	0.0	-15.25	294.71	4.09	-11.16
CCN(C(=O)C(C)COC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744936	0	41	0.0	-13.27	326.38	5.11	-8.16
C=CCOCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744937	0	39	0.0	-10.40	323.49	5.76	-4.64
C=CCCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744938	0	38	0.0	-8.07	310.32	6.15	-1.92
CCN(C(=O)CCC1CC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744939	0	41	0.0	-8.02	332.13	7.21	-0.81
CCN(C(=O)C(C)C(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744940	0	43	0.0	-7.81	328.39	6.53	-1.28
CCCC(C)C(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744941	0	43	0.0	-7.74	333.95	6.85	-0.89
CCN(C(=O)C1CC=CC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744942	0	39	0.0	-14.04	318.40	7.38	-6.66
CCN(C(=O)CC1CCC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744943	0	41	0.0	-7.97	323.96	6.90	-1.07
CCC=CC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744944	0	38	0.0	-14.06	315.74	7.09	-6.97
CCN(C(=O)C1=COCC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744945	0	37	0.0	-15.28	300.98	5.28	-10.00
CCN(C(=O)C(C)C1CC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744946	0	41	0.0	-15.01	324.24	7.54	-7.47
CCOCCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744947	0	41	0.0	-8.26	331.54	4.86	-3.40
C=CCCCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744948	0	41	0.0	-8.08	331.82	6.94	-1.14
CCN(C(=O)C1=CCCC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744949	0	39	0.0	-14.51	308.73	7.23	-7.28
CC=C(C)C(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744950	0	38	0.0	-8.88	311.07	6.02	-2.86
CCN(C(=O)C1CC(C)C1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744951	0	41	0.0	-7.94	321.39	6.85	-1.09
CCN(C(=O)C=CSC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744952	0	36	0.0	-13.21	316.63	6.65	-6.56
CCN(C(=O)[C@H]1CC1(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744953	0	41	0.0	-7.95	323.74	6.74	-1.21
CCN(C(=O)C1CC1(C)C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744954	0	41	0.0	-7.95	323.75	6.74	-1.21
CCN(C(=O)CNC(C)=O)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744955	0	38	0.0	-11.81	314.38	2.45	-9.36
C#CCCCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744956	0	39	0.0	-9.79	324.79	6.89	-2.90
CCN(C(=O)CC1(C)CC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744957	0	41	0.0	-7.96	326.92	6.82	-1.14
CCC(C)CC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744958	0	43	0.0	-7.65	332.47	6.84	-0.81
CCN(C(=O)[C@@H]1C[C@H]1C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744959	0	38	0.0	-14.73	316.53	7.24	-7.49
CCN(C(=O)[C@H]1C[C@@H]1C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744960	0	38	0.0	-8.43	308.49	6.19	-2.24
CCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744961	0	34	0.0	-8.21	276.01	4.83	-3.38
CC=C(CC)C(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744962	0	41	0.0	-14.99	319.71	7.12	-7.87
CC[C@@H]1C[C@H]1C(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744963	0	41	0.0	-14.80	338.07	8.01	-6.79
CCC(C)=CC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744964	0	41	0.0	-8.64	329.13	6.81	-1.83
CCC1CC1C(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744965	0	41	0.0	-14.13	334.08	7.90	-6.23
CCN(C(=O)CCCC#N)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744966	0	38	0.0	-14.56	318.36	6.11	-8.45
CCN(C(=O)CC1CC1C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744967	0	41	0.0	-8.33	331.34	7.09	-1.24
CCN(C(=O)C1CC12CC2)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744968	0	39	0.0	-15.10	326.57	7.98	-7.12
CCN(C(=O)C1(F)CC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744969	0	35	0.0	-11.09	293.48	6.39	-4.70
CCCC=CC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744970	0	41	0.0	-13.87	337.24	7.87	-6.00
CCN(C(=O)C(C)CF)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744971	0	37	0.0	-12.97	299.09	6.08	-6.89
CCN(C(=O)C=CCOC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744972	0	39	0.0	-15.88	328.01	5.37	-10.51
CCN(C(=O)COC1CC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744973	0	39	0.0	-10.62	321.00	5.98	-4.64
CCN(C(=O)C1CCC1F)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744974	0	38	0.0	-10.74	306.72	6.28	-4.46
CCN(C(=O)[C@@H]1C[C@H]1CF)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744975	0	38	0.0	-9.92	318.06	6.38	-3.54
CCN(C(=O)[C@@H]1C[C@H]1C#N)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744976	0	36	0.0	-9.75	308.17	5.94	-3.81
CCN(C(=O)[C@@H]1C[C@@H]1C#N)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744977	0	36	0.0	-15.67	307.05	5.87	-9.80
C=C(C)CCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744978	0	41	0.0	-8.06	331.97	6.83	-1.23
CCN(C(=O)C1CC(F)C1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744979	0	38	0.0	-9.72	308.30	6.35	-3.37
CCC(F)C(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744980	0	37	0.0	-14.40	308.07	6.53	-7.87
CCN(C(=O)CCC(N)=O)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744981	0	38	0.0	-12.46	313.69	1.66	-10.80
CCN(C(=O)C1CC1F)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744982	0	35	0.0	-12.10	298.10	6.56	-5.54
CCN(C(=O)C=CC1CC1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744983	0	39	0.0	-14.49	328.60	7.93	-6.56
CCN(C(=O)[C@@H]1C[C@H]1C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744984	0	38	0.0	-14.73	316.53	7.24	-7.49
CCN(C(=O)[C@@H](C)OC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744985	0	38	0.0	-17.74	308.69	5.19	-12.55
CCN(C(=O)C1[C@H](C)[C@@H]1C)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744986	0	41	0.0	-7.92	320.28	6.73	-1.19
C#CCOCC(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744987	0	37	0.0	-12.19	316.37	5.71	-6.48
C#C[C@H]1C[C@H]1C(=O)N(CC)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744988	0	37	0.0	-17.48	314.15	7.52	-9.96
CCN(C(=O)[C@H]1CC(=O)N1)S(=O)(=O)C1=CC=C(C)C=C1	REAL250004744989	0	36	0.0	-12.51	300.63	1.58	-10.93
CCCCCCOCC(=O)N1CCCS1(=O)=O	REAL250004744990	0	38	0.0	-15.28	311.10	4.00	-11.28
NC(=O)C1=CC=C(C(=O)N2CCCS2(=O)=O)S1	REAL250004744991	0	27	0.0	-28.31	252.42	-1.43	-29.74
CCC1=NOC2=NC=C(C(=O)N3CCCS3(=O)=O)C=C12	REAL250004744992	0	33	0.0	-24.86	282.23	0.62	-24.24
CCC1=CC=C(CCC(=O)N2CCCS2(=O)=O)C=C1	REAL250004744993	0	38	0.0	-14.06	315.99	5.66	-8.40
CS(=O)C1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004744994	0	31	0.0	-24.08	275.97	1.26	-22.82
O=C(C1=CC=C2OCCCOC2=C1)N1CCCS1(=O)=O	REAL250004744995	0	35	0.0	-29.11	285.05	2.42	-26.69
CC1=C(C(=O)N2CCCS2(=O)=O)OC2=CC=C(F)C=C21	REAL250004744996	0	32	0.0	-17.49	278.61	5.05	-12.44
CC1=C(C(=O)N2CCCS2(=O)=O)OC2=C(F)C=CC=C12	REAL250004744997	0	32	0.0	-23.45	278.54	5.05	-18.40
CN1C=C(C=CC(=O)N2CCCS2(=O)=O)C=N1	REAL250004744998	0	30	0.0	-20.38	264.94	1.75	-18.63
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O=C(CCC1=CSC=C1)N1CCCS1(=O)=O	REAL250004745000	0	29	0.0	-13.69	263.09	3.15	-10.54
CC1=CSC(=O)N1CCC(=O)N1CCCS1(=O)=O	REAL250004745001	0	32	0.0	-19.96	285.48	1.92	-18.04
O=C(C1=CC=C(F)C(F)=C1)N1CCCS1(=O)=O	REAL250004745002	0	26	0.0	-27.83	234.94	2.60	-25.23
O=C(C1=CC=C2NC(=O)COC2=C1)N1CCCS1(=O)=O	REAL250004745003	0	32	0.0	-31.17	272.92	-0.29	-31.46
O=C(C1=CC=C2OCC(=O)NC2=C1)N1CCCS1(=O)=O	REAL250004745004	0	32	0.0	-17.59	270.66	-0.30	-17.89
COC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1F	REAL250004745005	0	30	0.0	-30.43	257.87	1.87	-28.56
CC1=C(C)SC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004745006	0	29	0.0	-24.06	255.54	3.08	-20.98
CC1=CC=C(C=CC(=O)N2CCCS2(=O)=O)O1	REAL250004745007	0	30	0.0	-18.83	265.78	2.93	-15.90
NC(=O)NC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745008	0	32	0.0	-21.36	273.47	-1.28	-22.64
CC1=CC(C)=C(OCC(=O)N2CCCS2(=O)=O)C(C)=C1	REAL250004745009	0	39	0.0	-16.87	322.66	5.53	-11.34
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O=C(CC1=CC=CC=C1Cl)N1CCCS1(=O)=O	REAL250004745012	0	29	0.0	-15.60	265.60	3.84	-11.76
CCC1=CC=CC(OCC(=O)N2CCCS2(=O)=O)=C1	REAL250004745013	0	36	0.0	-16.96	303.44	4.79	-12.17
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CC1=CC=C(OCC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745015	0	33	0.0	-16.90	282.03	4.03	-12.87
O=C(C1=CC(F)=CC(F)=C1)N1CCCS1(=O)=O	REAL250004745016	0	26	0.0	-14.48	232.67	2.60	-11.88
COC1=CC=CC=C1CC(=O)N1CCCS1(=O)=O	REAL250004745017	0	33	0.0	-16.81	278.86	2.83	-13.98
CC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1[N+](=O)[O-]	REAL250004745018	0	31	0.0	-16.78	266.54	3.80	-12.98
COC1=CC=C(CCC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745019	0	36	0.0	-15.35	302.60	3.52	-11.83
CN1C=C(C(=O)N2CCCS2(=O)=O)C2=CC=CC=C21	REAL250004745020	0	33	0.0	-20.36	273.99	4.22	-16.14
O=C(CN1CCSC1=O)N1CCCS1(=O)=O	REAL250004745021	0	28	0.0	-22.31	254.42	0.76	-21.55
CC1=CC(C(=O)N2CCCS2(=O)=O)=C(C)S1	REAL250004745022	0	29	0.0	-15.54	257.84	3.18	-12.36
O=C(C1=CC2=CC=C(F)C=C2S1)N1CCCS1(=O)=O	REAL250004745023	0	29	0.0	-22.17	267.98	4.18	-17.99
CCC1=CC=C(C=CC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745024	0	36	0.0	-15.79	304.34	5.34	-10.45
CC1=CC=C(CC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745025	0	32	0.0	-15.01	273.11	4.09	-10.92
COC1=CC=C(C)C=C1C=CC(=O)N1CCCS1(=O)=O	REAL250004745026	0	37	0.0	-18.12	311.20	3.93	-14.19
COC1=CC=C(CC(=O)N2CCCS2(=O)=O)C=C1F	REAL250004745027	0	33	0.0	-17.23	286.27	2.83	-14.40
CC1=CC=CC(OC(C)C(=O)N2CCCS2(=O)=O)=C1	REAL250004745028	0	36	0.0	-16.59	293.52	4.66	-11.93
O=C(C1=CC=C(N2C=NN=N2)C=C1)N1CCCS1(=O)=O	REAL250004745029	0	31	0.0	-36.02	270.10	2.95	-33.07
CC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1F	REAL250004745030	0	29	0.0	-15.31	246.61	3.18	-12.13
O=C(C1=CC(C2=CC=CC=C2)=NN1)N1CCCS1(=O)=O	REAL250004745031	0	33	0.0	-18.66	281.76	3.15	-15.51
O=C(C1=NNC(C2=CC=CC=C2)=C1)N1CCCS1(=O)=O	REAL250004745031	1	33	0.0	-17.64	283.55	3.30	-14.34
COC1=CC(C(=O)N2CCCS2(=O)=O)=CC=C1C	REAL250004745032	0	33	0.0	-27.36	271.79	2.50	-24.86
O=C(C1=CC(Cl)=CC=C1F)N1CCCS1(=O)=O	REAL250004745033	0	26	0.0	-16.24	248.34	3.21	-13.03
CCCCC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745034	0	38	0.0	-14.90	309.66	5.66	-9.24
NC(=O)COC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745035	0	34	0.0	-22.97	291.81	0.08	-22.89
CC(=O)C1=C(C)OC(CCC(=O)N2CCCS2(=O)=O)=C1	REAL250004745036	0	37	0.0	-17.41	317.82	3.76	-13.65
O=C(CCN1CCSC1=O)N1CCCS1(=O)=O	REAL250004745037	0	31	0.0	-21.05	275.45	1.21	-19.84
CCN1C=C(C(=O)N2CCCS2(=O)=O)C2=CC=CC=C21	REAL250004745038	0	36	0.0	-20.03	295.97	5.14	-14.89
COC1=CC=C(C(=O)N2CCCS2(=O)=O)C=N1	REAL250004745039	0	29	0.0	-14.63	250.70	-0.61	-15.24
CC(=O)C1=CN(C)C(C(=O)N2CCCS2(=O)=O)=C1	REAL250004745040	0	32	0.0	-27.21	270.11	2.56	-24.65
CC1CC1C1=CC=C(C=CC(=O)N2CCCS2(=O)=O)O1	REAL250004745041	0	37	0.0	-16.35	313.97	5.05	-11.30
O=C(C1=CC=CC=C1Cl)N1CCCS1(=O)=O	REAL250004745042	0	26	0.0	-15.89	239.41	3.09	-12.80
O=C(CC1=CC=CC2=CC=CC=C21)N1CCCS1(=O)=O	REAL250004745043	0	35	0.0	-16.53	293.23	5.61	-10.92
O=C(C1=CC=C(Cl)C=C1)N1CCCS1(=O)=O	REAL250004745044	0	26	0.0	-13.47	240.51	3.17	-10.30
O=C(CCC(=O)N1CCCS1(=O)=O)C1=CC=CS1	REAL250004745045	0	31	0.0	-17.47	284.21	3.14	-14.33
O=C(C1=NC2=CC=CC=C2C=C1)N1CCCS1(=O)=O	REAL250004745046	0	31	0.0	-19.05	265.67	4.19	-14.86
CC(C)(C)C1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745047	0	38	0.0	-14.81	299.89	4.97	-9.84
O=C(C1=CC=C([N+](=O)[O-])C=C1)N1CCCS1(=O)=O	REAL250004745048	0	28	0.0	-14.67	251.95	3.32	-11.35
O=C(C1=CC=C(C(F)(F)F)C=C1)N1CCCS1(=O)=O	REAL250004745049	0	29	0.0	-13.48	262.46	3.66	-9.82
O=C(C1=CC=CC(Cl)=C1)N1CCCS1(=O)=O	REAL250004745050	0	26	0.0	-14.14	240.51	3.16	-10.98
O=C(C1=CC=CC(C(F)(F)F)=C1)N1CCCS1(=O)=O	REAL250004745051	0	29	0.0	-28.85	260.97	3.47	-25.38
O=C(C=CC1=CC=C([N+](=O)[O-])C=C1)N1CCCS1(=O)=O	REAL250004745052	0	32	0.0	-17.55	289.63	4.57	-12.98
COC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745053	0	30	0.0	-15.45	253.23	1.97	-13.48
O=C(C1=CC=C(Cl)C=C1Cl)N1CCCS1(=O)=O	REAL250004745054	0	26	0.0	-26.46	251.65	3.51	-22.95
O=C(C1=CC=C(Cl)C(Cl)=C1)N1CCCS1(=O)=O	REAL250004745055	0	26	0.0	-26.24	254.13	3.44	-22.80
CC(=O)NC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745056	0	33	0.0	-20.58	280.11	1.57	-19.01
O=C(CCC1=CC=CC=C1)N1CCCS1(=O)=O	REAL250004745057	0	32	0.0	-13.81	271.94	4.27	-9.54
O=C(CC1=CNC2=CC=CC=C12)N1CCCS1(=O)=O	REAL250004745058	0	33	0.0	-18.13	283.52	3.47	-14.66
CC(C)C1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745059	0	35	0.0	-14.88	283.93	4.57	-10.31
O=C(CC12CC3CC(CC(C3)C1)C2)N1CCCS1(=O)=O	REAL250004745060	0	43	0.0	-12.19	306.65	5.33	-6.86
O=C(CCC1=CC=C(F)C=C1)N1CCCS1(=O)=O	REAL250004745061	0	32	0.0	-14.16	279.51	4.29	-9.87
COC1=CC=C(C(=O)N2CCCS2(=O)=O)C(F)=C1	REAL250004745062	0	30	0.0	-32.12	256.33	1.86	-30.26
O=C(C1=CC2=CC=CC=C2S1)N1CCCS1(=O)=O	REAL250004745063	0	29	0.0	-17.53	257.68	4.41	-13.12
CC(C)C1=CC=C(OCC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745064	0	39	0.0	-16.45	320.82	5.28	-11.17
CC(=O)NC1=CC=C(CC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745065	0	36	0.0	-21.20	308.01	2.29	-18.91
CC1=CC2=NC(C(=O)N3CCCS3(=O)=O)=CN2C=C1	REAL250004745066	0	32	0.0	-22.20	273.98	4.87	-17.33
O=C(C1=CC=C(N2C=CC=C2)C=C1)N1CCCS1(=O)=O	REAL250004745067	0	34	0.0	-15.59	284.55	5.44	-10.15
COCC1=CC=CC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004745068	0	33	0.0	-17.70	274.97	2.20	-15.50
O=C(C1CC2=CC=CC=C2S1)N1CCCS1(=O)=O	REAL250004745069	0	31	0.0	-17.08	272.28	4.30	-12.78
CC1=CC=C2CC(C(=O)N3CCCS3(=O)=O)SC2=C1	REAL250004745070	0	34	0.0	-15.68	294.50	4.93	-10.75
CC1=NN2C(=C1)N=CC(C(=O)N1CCCS1(=O)=O)=C2C	REAL250004745071	0	34	0.0	-18.74	292.01	2.67	-16.07
O=C(C1=CC2=C(N1)SC=C2)N1CCCS1(=O)=O	REAL250004745072	0	27	0.0	-17.80	244.27	2.35	-15.45
O=C(C1=CC=C2NC(=O)CCC2=C1)N1CCCS1(=O)=O	REAL250004745073	0	34	0.0	-18.63	279.60	1.67	-16.96
CN1C=C(Cl)C=C1C(=O)N1CCCS1(=O)=O	REAL250004745074	0	27	0.0	-17.29	242.10	2.54	-14.75
CC(C)=CC1C(C(=O)N2CCCS2(=O)=O)C1(C)C	REAL250004745075	0	39	0.0	-13.04	309.81	4.94	-8.10
COC1=CC=CC(CCC(=O)N2CCCS2(=O)=O)=C1	REAL250004745076	0	36	0.0	-15.84	302.61	3.52	-12.32
CC1=CC=CC(CCC(=O)N2CCCS2(=O)=O)=C1	REAL250004745077	0	35	0.0	-14.32	294.43	4.89	-9.43
COC1=CC=CC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004745078	0	30	0.0	-16.72	253.27	1.95	-14.77
COC1=CC=C(CC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745079	0	33	0.0	-15.79	281.13	2.71	-13.08
O=C(C1=CC=C2OCOC2=C1)N1CCCS1(=O)=O	REAL250004745080	0	29	0.0	-17.44	249.83	1.33	-16.11
N#CC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745081	0	27	0.0	-14.69	244.64	3.05	-11.64
O=C(CC1=C(F)C=CC=C1Cl)N1CCCS1(=O)=O	REAL250004745082	0	29	0.0	-16.16	269.89	3.91	-12.25
O=C(C1=CC(Cl)=CC=C1Cl)N1CCCS1(=O)=O	REAL250004745083	0	26	0.0	-15.08	257.07	3.63	-11.45
O=C(C1=CC(Cl)=CC(Cl)=C1)N1CCCS1(=O)=O	REAL250004745084	0	26	0.0	-13.79	253.30	3.49	-10.30
COC1=CC(OC)=CC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004745085	0	34	0.0	-19.90	278.79	1.08	-18.82
CC1=CC(C)=CC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004745086	0	32	0.0	-16.94	262.64	3.79	-13.15
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CCOC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745088	0	33	0.0	-15.17	275.08	2.90	-12.27
O=C(CC1=CC=C(F)C=C1)N1CCCS1(=O)=O	REAL250004745089	0	29	0.0	-14.44	258.04	3.48	-10.96
CC1=CC(C(=O)N2CCCS2(=O)=O)=CC=C1[N+](=O)[O-]	REAL250004745090	0	31	0.0	-26.21	266.17	3.63	-22.58
O=C(C1=CC=C(F)C=C1F)N1CCCS1(=O)=O	REAL250004745091	0	26	0.0	-29.64	233.33	2.62	-27.02
O=C(CCC(=O)N1CCCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004745092	0	34	0.0	-16.66	298.55	4.16	-12.50
COC1=CC=CC=C1CCC(=O)N1CCCS1(=O)=O	REAL250004745093	0	36	0.0	-16.33	301.35	3.58	-12.75
CC(=O)C1=CC=CC(OCC(=O)N2CCCS2(=O)=O)=C1	REAL250004745094	0	35	0.0	-23.16	301.04	3.74	-19.42
CC(C)C1=CC=CC=C1OCC(=O)N1CCCS1(=O)=O	REAL250004745095	0	39	0.0	-17.10	319.24	5.32	-11.78
CC1=CC=C(CC(=O)N2CCCS2(=O)=O)C=C1C	REAL250004745096	0	35	0.0	-14.97	288.96	4.66	-10.31
CC1=CC=CC(C)=C1OCC(=O)N1CCCS1(=O)=O	REAL250004745097	0	36	0.0	-17.31	302.38	4.82	-12.49
O=C(CCNC(=O)C1=CC=CO1)N1CCCS1(=O)=O	REAL250004745098	0	33	0.0	-19.63	292.41	-0.13	-19.76
O=C(C1=CSC2=CC=CC=C12)N1CCCS1(=O)=O	REAL250004745099	0	29	0.0	-27.70	256.91	3.91	-23.79
N#CC1=CC=CC=C1C=CC(=O)N1CCCS1(=O)=O	REAL250004745100	0	31	0.0	-19.40	280.29	4.12	-15.28
CC1=CC=C(CCC(=O)N2CCCS2(=O)=O)C(C)=C1	REAL250004745101	0	38	0.0	-14.34	309.81	5.36	-8.98
CC1=NN(C)C(C)=C1CCC(=O)N1CCCS1(=O)=O	REAL250004745102	0	38	0.0	-18.04	314.99	2.99	-15.05
CC1=NN(C)C(C)=C1CC(=O)N1CCCS1(=O)=O	REAL250004745103	0	35	0.0	-18.79	292.57	2.15	-16.64
O=C(CNC(=O)NC1=CC=CC=C1)N1CCCS1(=O)=O	REAL250004745104	0	35	0.0	-19.14	299.66	0.47	-18.67
O=C(C=CC1=CC=C2OCCC2=C1)N1CCCS1(=O)=O	REAL250004745105	0	35	0.0	-17.24	297.34	3.77	-13.47
O=C(C=CC1=CC2=CC=CC=C2O1)N1CCCS1(=O)=O	REAL250004745106	0	33	0.0	-19.93	291.46	4.49	-15.44
CC1=NN(C)C2=C1C=C(C(=O)N1CCCS1(=O)=O)S2	REAL250004745107	0	32	0.0	-26.13	286.25	2.38	-23.75
CC1=CC(C)=NN1CCC(=O)N1CCCS1(=O)=O	REAL250004745108	0	35	0.0	-17.84	296.65	2.48	-15.36
O=C(CCC1=CC=CC=C1Cl)N1CCCS1(=O)=O	REAL250004745109	0	32	0.0	-14.97	285.70	4.59	-10.38
CC1=NN(C)C2=NC=C(C(=O)N3CCCS3(=O)=O)C=C12	REAL250004745110	0	34	0.0	-18.14	286.13	2.21	-15.93
CC(C)(C)C(=O)NCCCC(=O)N1CCCS1(=O)=O	REAL250004745111	0	41	0.0	-17.85	331.56	1.65	-16.20
CC(NC(=O)C(C)(C)C)C(=O)N1CCCS1(=O)=O	REAL250004745112	0	38	0.0	-21.43	307.39	1.00	-20.43
CC(C)(C)C(=O)NCCC(=O)N1CCCS1(=O)=O	REAL250004745113	0	38	0.0	-18.90	310.06	0.85	-18.05
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O=C(C1=CC=C(C(F)(F)F)C=N1)N1CCCS1(=O)=O	REAL250004745115	0	28	0.0	-15.00	258.50	3.01	-11.99
COC(=O)C1=CC=C(C(=O)N2CCCS2(=O)=O)S1	REAL250004745116	0	29	0.0	-24.45	271.69	2.51	-21.94
CCCC1=CC(C(=O)N2CCCS2(=O)=O)=NN1	REAL250004745117	0	32	0.0	-17.44	270.14	1.86	-15.58
CCCC1=NNC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004745117	1	32	0.0	-17.38	267.01	1.68	-15.70
CSC1=CC=C(C)C(C(=O)N2CCCS2(=O)=O)=C1	REAL250004745118	0	33	0.0	-17.98	283.17	4.27	-13.71
CC1=CC(C)=NC2=C(C(=O)N3CCCS3(=O)=O)C=NN21	REAL250004745119	0	34	0.0	-35.78	289.72	2.71	-33.07
O=C(C1=C2N=CC=CN2N=C1)N1CCCS1(=O)=O	REAL250004745120	0	28	0.0	-26.38	245.04	1.48	-24.90
COC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1OC	REAL250004745121	0	34	0.0	-29.33	280.87	1.70	-27.63
CCC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745122	0	32	0.0	-25.80	265.16	3.92	-21.88
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COC1=CC=CC(C=CC(=O)N2CCCS2(=O)=O)=C1	REAL250004745124	0	34	0.0	-16.58	290.94	3.20	-13.38
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CC1=CC=C(C(=O)N2CCCS2(=O)=O)C(C)=C1	REAL250004745126	0	32	0.0	-15.69	265.43	3.85	-11.84
O=C(CC1=CC=CC=C1F)N1CCCS1(=O)=O	REAL250004745127	0	29	0.0	-16.94	257.12	3.45	-13.49
CC1=CC=CC=C1OCC(=O)N1CCCS1(=O)=O	REAL250004745128	0	33	0.0	-16.99	280.62	4.06	-12.93
CC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1C	REAL250004745129	0	32	0.0	-17.12	258.28	3.67	-13.45
O=C(CC1=CC=CC=C1[N+](=O)[O-])N1CCCS1(=O)=O	REAL250004745130	0	31	0.0	-20.25	271.22	3.80	-16.45
O=C(CSC1=CC=NC=C1)N1CCCS1(=O)=O	REAL250004745131	0	29	0.0	-15.82	265.35	2.12	-13.70
CC(OC1=CC=CC=C1)C(=O)N1CCCS1(=O)=O	REAL250004745132	0	33	0.0	-29.90	275.05	3.63	-26.27
COC1=CC=CC(CC(=O)N2CCCS2(=O)=O)=C1	REAL250004745133	0	33	0.0	-16.65	281.21	2.71	-13.94
O=C(CCC1CCCCC1)N1CCCS1(=O)=O	REAL250004745134	0	38	0.0	-12.76	293.81	4.39	-8.37
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O=C(CCCC1=CC=CS1)N1CCCS1(=O)=O	REAL250004745137	0	32	0.0	-14.28	284.83	4.10	-10.18
CCC1=C(C)C=C(C(=O)N2CCCS2(=O)=O)S1	REAL250004745138	0	32	0.0	-15.45	272.48	4.12	-11.33
CC1=CC=C(SCC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745139	0	33	0.0	-15.55	291.63	4.58	-10.97
CC1=C(C)C2=CC(C(=O)N3CCCS3(=O)=O)=CC=C2N1	REAL250004745140	0	36	0.0	-19.12	297.40	3.91	-15.21
O=C(C1=CC2=CC=CC=C2OC1)N1CCCS1(=O)=O	REAL250004745141	0	32	0.0	-17.59	276.21	3.10	-14.49
CCC1=C(C)SC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004745142	0	32	0.0	-24.01	275.34	3.76	-20.25
CC1=NC(C)=C(C(=O)N2CCCS2(=O)=O)S1	REAL250004745143	0	28	0.0	-15.70	244.91	1.47	-14.23
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CN(C)C1=CC=C(C=CC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745145	0	38	0.0	-17.33	313.66	4.32	-13.01
O=C(CCN1C(=O)CCC1=O)N1CCCS1(=O)=O	REAL250004745146	0	32	0.0	-22.17	278.37	0.87	-21.30
CC(=O)C1=CC=C(C(=O)N2CCCS2(=O)=O)S1	REAL250004745147	0	28	0.0	-27.38	260.20	2.36	-25.02
O=C(C1=CC=C(Cl)C=C1F)N1CCCS1(=O)=O	REAL250004745148	0	26	0.0	-29.31	243.66	3.07	-26.24
NC(=O)N1CCCC(C(=O)N2CCCS2(=O)=O)C1	REAL250004745149	0	35	0.0	-26.12	281.09	-1.03	-27.15
CC(OC1=CC=C(C#N)C=C1)C(=O)N1CCCS1(=O)=O	REAL250004745150	0	34	0.0	-32.00	295.77	4.03	-27.97
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CC(OC1=CC=C(F)C=C1)C(=O)N1CCCS1(=O)=O	REAL250004745152	0	33	0.0	-29.60	281.89	3.70	-25.90
CC1=CC=C(SCCC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745153	0	36	0.0	-14.55	313.30	5.36	-9.19
CCCCOC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745154	0	39	0.0	-14.82	318.08	4.49	-10.33
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COC1=CC=C(OCC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745156	0	34	0.0	-17.31	290.04	2.63	-14.68
CC1=CC=CC=C1C=CC(=O)N1CCCS1(=O)=O	REAL250004745157	0	33	0.0	-16.17	278.94	4.43	-11.74
CCOC1=CC=CC=C1C=CC(=O)N1CCCS1(=O)=O	REAL250004745158	0	37	0.0	-18.04	311.67	4.19	-13.85
CC(C)COC1=CC=CC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004745159	0	39	0.0	-16.91	312.85	4.19	-12.72
O=C(C1=CC2=C(CCCCC2)S1)N1CCCS1(=O)=O	REAL250004745160	0	36	0.0	-23.72	295.61	4.93	-18.79
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CC1CCC2=C(C1)SC=C2C(=O)N1CCCS1(=O)=O	REAL250004745162	0	36	0.0	-14.70	296.26	4.85	-9.85
CC1=CC=C(C(=O)CCC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745163	0	37	0.0	-17.93	314.73	4.72	-13.21
CC1=CC=CC(OCC(=O)N2CCCS2(=O)=O)=C1	REAL250004745164	0	33	0.0	-17.13	282.03	4.02	-13.11
CC1=CC(C)=CC(OCC(=O)N2CCCS2(=O)=O)=C1	REAL250004745165	0	36	0.0	-17.22	303.36	4.68	-12.54
COC1=CC=CC=C1OCC(=O)N1CCCS1(=O)=O	REAL250004745166	0	34	0.0	-20.42	289.87	3.10	-17.32
CC1=CC=C(OCC(=O)N2CCCS2(=O)=O)C=C1C	REAL250004745167	0	36	0.0	-17.34	299.01	4.56	-12.78
CC1=CC=C(OCCC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745168	0	36	0.0	-15.13	302.98	3.72	-11.41
CCC1=CC=C(OCC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745169	0	36	0.0	-16.64	303.51	4.79	-11.85
N#CC1=CC=CC=C1OCC(=O)N1CCCS1(=O)=O	REAL250004745170	0	31	0.0	-22.07	280.85	3.75	-18.32
CSCC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745171	0	33	0.0	-15.94	289.90	4.54	-11.40
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O=C(COC1=CC=C(F)C=C1)N1CCCS1(=O)=O	REAL250004745173	0	30	0.0	-15.81	266.96	3.42	-12.39
CC1CCC2=C(C=C(C(=O)N3CCCS3(=O)=O)S2)C1	REAL250004745174	0	36	0.0	-23.86	299.12	4.92	-18.94
CCN1N=NC2=CC(C(=O)N3CCCS3(=O)=O)=CC=C21	REAL250004745175	0	34	0.0	-34.20	287.99	1.79	-32.41
O=C(C1=CC=C(Cl)S1)N1CCCS1(=O)=O	REAL250004745176	0	23	0.0	-13.72	227.85	2.61	-11.11
CC1=CC=C(OCCCC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745177	0	39	0.0	-15.32	323.31	4.54	-10.78
CC1=CC=CC(C=CC(=O)N2CCCS2(=O)=O)=C1	REAL250004745178	0	33	0.0	-15.91	282.87	4.56	-11.35
CC1=CC(C(=O)N2CCCS2(=O)=O)=C(C)N1C(C)C	REAL250004745179	0	39	0.0	-18.99	295.78	4.36	-14.63
CC(=O)N1CCC(C(=O)N2CCCS2(=O)=O)CC1	REAL250004745180	0	36	0.0	-18.41	283.79	1.76	-16.65
CC1=CC=C(C=CC(=O)N2CCCS2(=O)=O)C=C1Cl	REAL250004745181	0	33	0.0	-14.91	296.88	5.00	-9.91
O=C(CCCN1C(=O)CNC1=O)N1CCCS1(=O)=O	REAL250004745182	0	34	0.0	-21.68	293.44	-0.80	-22.48
CC1=CC=CC2=NC(C(=O)N3CCCS3(=O)=O)=CN21	REAL250004745183	0	32	0.0	-22.03	272.64	4.68	-17.35
CC1=CC=CC=C1CC(=O)N1CCCS1(=O)=O	REAL250004745184	0	32	0.0	-14.68	267.70	3.99	-10.69
NC(=O)NC1=CC=CC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004745185	0	32	0.0	-24.95	273.10	-1.24	-26.19
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O=C(CC1=CC=C2CCCCC2=C1)N1CCCS1(=O)=O	REAL250004745187	0	39	0.0	-15.14	314.40	5.91	-9.23
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CC1=NOC(C)=C1CCC(=O)N1CCCS1(=O)=O	REAL250004745189	0	34	0.0	-16.31	290.23	2.98	-13.33
COCC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745190	0	33	0.0	-16.09	278.84	2.39	-13.70
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NC(=O)C1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745192	0	30	0.0	-18.53	258.31	-0.57	-19.10
O=C(CC1=CC=C2CCCC2=C1)N1CCCS1(=O)=O	REAL250004745193	0	36	0.0	-15.48	297.25	5.32	-10.16
O=C(CCC1=CC=CC=C1F)N1CCCS1(=O)=O	REAL250004745194	0	32	0.0	-15.85	278.59	4.26	-11.59
CCOC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1OC	REAL250004745195	0	37	0.0	-29.14	302.72	2.61	-26.53
CNC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1[N+](=O)[O-]	REAL250004745196	0	33	0.0	-34.56	279.94	2.14	-32.42
CC(C)C1=CC=C(C=CC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745197	0	39	0.0	-15.63	321.61	5.82	-9.81
CC1=CC=C(OCC(=O)N2CCCS2(=O)=O)C(C)=C1	REAL250004745198	0	36	0.0	-16.94	302.02	4.73	-12.21
CCCC1=C(C)SC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004745199	0	35	0.0	-15.22	294.02	4.86	-10.36
CN1C(C(=O)N2CCCS2(=O)=O)=CC(Cl)=C1Cl	REAL250004745200	0	27	0.0	-15.15	256.99	2.91	-12.24
CC(=O)NC1=NC(C(=O)N2CCCS2(=O)=O)=CS1	REAL250004745201	0	29	0.0	-18.51	265.98	0.88	-17.63
CC(=O)[N-]C1=NC(C(=O)N2CCCS2(=O)=O)=CS1	REAL250004745201	1	28	-1.0	-51.77	262.69	-0.24	-52.01
CC(C)OC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745202	0	36	0.0	-15.41	293.72	3.55	-11.86
O=C(C1=CC2=CC=CC=C2O1)N1CCCS1(=O)=O	REAL250004745203	0	29	0.0	-19.81	254.34	4.31	-15.50
CC(C)COC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745204	0	39	0.0	-14.79	316.68	4.39	-10.40
O=C(C1=CC=C2CCCCC2=C1)N1CCCS1(=O)=O	REAL250004745205	0	36	0.0	-16.60	282.58	4.96	-11.64
CC(CC(=O)N1CCCS1(=O)=O)C1=CC=CC=C1	REAL250004745206	0	35	0.0	-13.29	285.38	4.71	-8.58
O=C(C1=CC=C(OC(F)F)C=C1)N1CCCS1(=O)=O	REAL250004745207	0	30	0.0	-17.58	262.97	2.25	-15.33
O=C(COC1=CC=C2CCCC2=C1)N1CCCS1(=O)=O	REAL250004745208	0	37	0.0	-17.30	306.18	5.26	-12.04
O=C(C1=CC2=C(CCCC2)S1)N1CCCS1(=O)=O	REAL250004745209	0	33	0.0	-15.53	274.46	4.62	-10.91
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COC(=O)C1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745211	0	32	0.0	-15.77	278.58	3.32	-12.45
CCOC1=CC=C(CC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745212	0	36	0.0	-15.70	303.06	3.64	-12.06
CC1=CC=C(C=CC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745213	0	33	0.0	-16.05	282.86	4.58	-11.47
O=C(CCC1=NC2=CC=CC=C2O1)N1CCCS1(=O)=O	REAL250004745214	0	34	0.0	-19.09	295.36	1.19	-17.90
O=C(CN1CCCS1(=O)=O)N1CCCS1(=O)=O	REAL250004745215	0	31	0.0	-24.86	274.25	-1.80	-26.66
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NC(=O)C1=CC=CC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004745217	0	30	0.0	-22.40	258.32	-0.56	-22.96
CN1CCC(C(=O)N2CCCS2(=O)=O)CC1=O	REAL250004745218	0	33	0.0	-27.54	270.54	0.78	-26.76
C=CCOC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745219	0	34	0.0	-15.08	287.99	3.49	-11.59
CN1C=C(C(=O)N2CCCS2(=O)=O)C=CC1=O	REAL250004745220	0	29	0.0	-18.36	256.59	1.35	-17.01
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CC(C)SC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745223	0	36	0.0	-14.63	302.51	5.08	-9.55
O=C(CN1C=C([N+](=O)[O-])C=N1)N1CCCS1(=O)=O	REAL250004745224	0	28	0.0	-19.07	260.92	1.57	-17.50
O=C(C1CCCC(C(F)(F)F)C1)N1CCCS1(=O)=O	REAL250004745225	0	35	0.0	-12.33	280.89	3.76	-8.57
COC(=O)NC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004745226	0	34	0.0	-17.82	290.93	0.90	-16.92
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O=C(CCOCC1CCCO1)N1CCCS1(=O)=O	REAL250004745230	0	37	0.0	-16.97	304.22	0.92	-16.05
COC1=CC=CC(COCC(=O)N2CCCS2(=O)=O)=C1	REAL250004745231	0	37	0.0	-18.98	315.69	3.15	-15.83
COC(=O)N(C)CC(=O)N1CCCS1(=O)=O	REAL250004745232	0	30	0.0	-18.69	261.04	0.44	-18.25
CC(=O)C1=CC=C(CC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745233	0	34	0.0	-18.58	292.14	3.81	-14.77
CC1=NC(C)=C(CC(=O)N2CCCS2(=O)=O)C(=O)N1	REAL250004745234	0	34	0.0	-23.95	290.52	0.65	-23.30
CN1C=C(C(=O)N2CCCS2(=O)=O)C(=O)NC1=O	REAL250004745235	0	29	0.0	-42.84	253.86	-0.27	-43.11
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CC1=C(C(=O)N2CCCS2(=O)=O)OC2=C1C(=O)CCC2	REAL250004745237	0	35	0.0	-21.50	289.48	4.37	-17.13
CC1=C(C(=O)N2CCCS2(=O)=O)SC(C(C)C)=N1	REAL250004745238	0	34	0.0	-15.16	287.17	2.80	-12.36
CCCC1=NC(C)=C(C(=O)N2CCCS2(=O)=O)S1	REAL250004745239	0	34	0.0	-15.05	287.89	2.98	-12.07
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CN1N=CC=C1C=CC(=O)N1CCCS1(=O)=O	REAL250004745242	0	30	0.0	-17.23	264.10	1.53	-15.70
COC1=CC=C(COCC(=O)N2CCCS2(=O)=O)C=C1	REAL250004745243	0	37	0.0	-18.06	314.52	3.20	-14.86
CC(C)(C)C1=CC(C(=O)N2CCCS2(=O)=O)=NN1	REAL250004745244	0	35	0.0	-16.96	286.90	2.22	-14.74
CC(C)(C)C1=NNC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004745244	1	35	0.0	-16.62	284.33	2.03	-14.59
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CC1=CC=C(C2=NNC(C(=O)N3CCCS3(=O)=O)=C2)O1	REAL250004745247	0	33	0.0	-18.83	286.78	2.10	-16.73
CC1=CC(C)=NN1C(C)CC(=O)N1CCCS1(=O)=O	REAL250004745248	0	38	0.0	-17.39	312.30	3.11	-14.28
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COC1=CC=CC=C1C=CC(=O)N1CCCS1(=O)=O	REAL250004745252	0	34	0.0	-18.15	289.81	3.27	-14.88
CC1=CC2=CC=CC=C2N1CC(=O)N1CCCS1(=O)=O	REAL250004745253	0	36	0.0	-17.90	303.94	5.31	-12.59
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CC1=CC(C(=O)N2CCCS2(=O)=O)=NN1C(C)(C)C	REAL250004745255	0	38	0.0	-19.53	298.15	3.41	-16.12
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CC(C)(C)C1CCC(C(=O)N2CCCS2(=O)=O)CC1	REAL250004745257	0	44	0.0	-11.44	311.60	4.87	-6.57
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CC1=CC=C2OC(C(=O)N3CCCS3(=O)=O)CCC2=C1	REAL250004746001	0	37	0.0	-17.30	299.06	5.18	-12.12
CCC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N1CCCS1(=O)=O	REAL250004746002	0	39	0.0	-14.94	316.64	5.96	-8.98
CC1=C(C#N)C=CC=C1C(=O)N1CCCS1(=O)=O	REAL250004746003	0	30	0.0	-15.69	261.72	3.51	-12.18
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CN1N=NC2=C(C(=O)N3CCCS3(=O)=O)C=CN=C21	REAL250004746006	0	30	0.0	-22.64	263.91	0.43	-22.21
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COC1=CC=C2OC=C(C(=O)N3CCCS3(=O)=O)C2=C1	REAL250004746009	0	33	0.0	-20.22	277.52	2.29	-17.93
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CN(C)C1=CC=CC(CCC(=O)N2CCCS2(=O)=O)=C1	REAL250004746013	0	40	0.0	-15.46	325.64	4.64	-10.82
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CC1=CC=C2C(C(=O)N3CCCS3(=O)=O)=CSC2=C1	REAL250004746015	0	32	0.0	-17.07	283.86	4.71	-12.36
CC1=C(Cl)C=CC=C1C(=O)N1CCCS1(=O)=O	REAL250004746016	0	29	0.0	-14.58	257.20	3.69	-10.89
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CN1C=C2C(=N1)CCCC2C(=O)N1CCCS1(=O)=O	REAL250004746018	0	36	0.0	-17.94	292.54	2.68	-15.26
CC1=C(C(=O)N2CCCS2(=O)=O)C=C(C#N)O1	REAL250004746019	0	27	0.0	-14.98	241.25	1.94	-13.04
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CC(=O)C1=CC(C(=O)N2CCCS2(=O)=O)=CC=C1C	REAL250004746025	0	34	0.0	-26.72	280.74	3.63	-23.09
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COC1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1C1CC1	REAL250004746031	0	37	0.0	-16.71	297.32	3.93	-12.78
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CC(C)(CC(=O)N1CCCS1(=O)=O)C(F)(F)F	REAL250004746036	0	31	0.0	-11.78	258.67	2.60	-9.18
COC(=O)[C@H]1CC[C@H](C(=O)N2CCCS2(=O)=O)CC1	REAL250004746037	0	38	0.0	-15.43	306.29	3.61	-11.82
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CC(C(=O)N1CCCS1(=O)=O)N(C)CC(F)(F)F	REAL250004746039	0	33	0.0	-14.05	273.57	0.57	-13.48
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CC1=NC2=C(C(=O)N3CCCS3(=O)=O)C=CC=C2O1	REAL250004746046	0	31	0.0	-23.28	269.56	0.31	-22.97
CC1=CC=C(C(=O)N2CCCS2(=O)=O)C(F)=C1Cl	REAL250004746047	0	29	0.0	-17.12	266.45	3.78	-13.34
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CN(C)C1=CC=CC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004746052	0	34	0.0	-16.51	275.28	3.05	-13.46
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CC1=CC(=O)N(CC(=O)N2CCCS2(=O)=O)C=C1	REAL250004746057	0	32	0.0	-24.30	277.31	2.66	-21.64
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CC1(C)COC2=C(C(=O)N3CCCS3(=O)=O)C=CC=C21	REAL250004746059	0	37	0.0	-19.75	302.47	3.65	-16.10
NC(=O)C1=CC=CC=C1CCC(=O)N1CCCS1(=O)=O	REAL250004746060	0	36	0.0	-21.61	298.98	0.98	-20.63
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CC1C(=O)CCC1CC(=O)N1CCCS1(=O)=O	REAL250004746063	0	34	0.0	-14.62	273.57	2.60	-12.02
COC1CCCC(CC(=O)N2CCCS2(=O)=O)C1	REAL250004746064	0	39	0.0	-13.09	302.90	2.74	-10.35
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CC1=NC2=CC=C(C(=O)N3CCCS3(=O)=O)C=C2N1C	REAL250004746066	0	35	0.0	-20.49	292.42	3.80	-16.69
CC(C)(C#N)C1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004746067	0	36	0.0	-17.72	300.32	4.61	-13.11
CC(C)(CC(=O)N1CCCS1(=O)=O)C1CCCCC1	REAL250004746068	0	44	0.0	-11.84	314.29	5.04	-6.80
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CC1=CC=C(CC(=O)N2CCCS2(=O)=O)C(Cl)=C1	REAL250004746072	0	32	0.0	-15.46	287.33	4.52	-10.94
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CC(C)(C)N1C=C(C(=O)N2CCCS2(=O)=O)N=N1	REAL250004746074	0	34	0.0	-21.37	284.19	1.53	-19.84
CC1=CC(C(=O)N2CCCS2(=O)=O)=C(C)C=C1Cl	REAL250004746075	0	32	0.0	-14.31	278.43	4.35	-9.96
CC1CCC(OCC(=O)N2CCCS2(=O)=O)CC1	REAL250004746076	0	39	0.0	-15.68	306.93	4.15	-11.53
CN1N=CC(C(=O)N2CCCS2(=O)=O)=C1C#N	REAL250004746077	0	27	0.0	-29.65	245.77	0.46	-29.19
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CN1C=CC(C=CC(=O)N2CCCS2(=O)=O)=C1	REAL250004746079	0	31	0.0	-20.03	269.99	3.64	-16.39
CN1C=C(C(=O)CCC(=O)N2CCCS2(=O)=O)C=N1	REAL250004746080	0	34	0.0	-19.34	297.17	1.96	-17.38
NC(=O)C1=CC=C(CC(=O)N2CCCS2(=O)=O)C=C1	REAL250004746081	0	33	0.0	-20.23	286.17	0.20	-20.03
CC1=CC=CC(Cl)=C1CC(=O)N1CCCS1(=O)=O	REAL250004746082	0	32	0.0	-15.75	282.84	4.34	-11.41
CC1=CC=CC(CC(=O)N2CCCS2(=O)=O)=C1Cl	REAL250004746083	0	32	0.0	-15.20	283.52	4.48	-10.72
CC(C)(C)OC(=O)CCC(=O)N1CCCS1(=O)=O	REAL250004746084	0	37	0.0	-15.26	300.90	3.30	-11.96
CCOC(=O)C1(CC(=O)N2CCCS2(=O)=O)CCC1	REAL250004746085	0	38	0.0	-17.44	309.83	3.89	-13.55
COC1=CN=CC(C(=O)N2CCCS2(=O)=O)=N1	REAL250004746086	0	28	0.0	-13.90	239.59	-0.69	-14.59
CC1=CC=C(C(=O)N2CCCS2(=O)=O)C(Cl)=C1	REAL250004746087	0	29	0.0	-15.63	260.81	3.76	-11.87
CCN1N=NC2=C1CCC(C(=O)N1CCCS1(=O)=O)C2	REAL250004746088	0	38	0.0	-20.32	308.63	2.26	-18.06
COC1=CC=C(CC(=O)N2CCCS2(=O)=O)N=C1	REAL250004746089	0	32	0.0	-17.96	273.58	1.11	-16.85
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C[NH+](C)CC1=CC=CC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004746091	0	38	1.0	-47.55	298.25	4.36	-43.19
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CC(C)(C)CCCCC(=O)N1CCCS1(=O)=O	REAL250004746099	0	40	0.0	-12.45	310.25	4.50	-7.95
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COCC1=C(C(=O)N2CCCS2(=O)=O)SC=N1	REAL250004746122	0	29	0.0	-16.97	256.62	-0.22	-17.19
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CC(=O)C1=CN(CC(=O)N2CCCS2(=O)=O)N=N1	REAL250004746153	0	30	0.0	-19.60	270.56	-0.05	-19.65
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CC1CCC(C(=O)N2CCCS2(=O)=O)CC1C	REAL250004746156	0	38	0.0	-12.42	282.64	3.82	-8.60
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COC1COCCC1CC(=O)N1CCCS1(=O)=O	REAL250004746158	0	37	0.0	-15.16	293.13	0.73	-14.43
CCCC1CCCC1C(=O)N1CCCS1(=O)=O	REAL250004746159	0	38	0.0	-12.47	288.12	4.40	-8.07
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CC(C)(CCC(=O)N1CCCS1(=O)=O)[N+](=O)[O-]	REAL250004746161	0	33	0.0	-15.84	273.91	2.53	-13.31
CC(C)(C)C(=O)CCCC(=O)N1CCCS1(=O)=O	REAL250004746162	0	39	0.0	-18.12	314.10	3.78	-14.34
CCC1=C(C(=O)N2CCCS2(=O)=O)OC2=CC=CC=C21	REAL250004746163	0	35	0.0	-20.31	293.58	5.75	-14.56
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CCN1N=C(C)C(CC(=O)N2CCCS2(=O)=O)=C1C	REAL250004746177	0	38	0.0	-18.41	315.39	3.08	-15.33
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CC1=C(CC(=O)N2CCCS2(=O)=O)C=NN1C	REAL250004746179	0	32	0.0	-18.19	271.67	1.71	-16.48
CC1=NN(C(C)C)C(C)=C1CC(=O)N1CCCS1(=O)=O	REAL250004746180	0	41	0.0	-18.35	334.11	3.69	-14.66
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CC1=CC(C=CC(=O)N2CCCS2(=O)=O)=CC=C1F	REAL250004746182	0	33	0.0	-15.30	288.15	4.60	-10.70
COC1CCCC(C(=O)N2CCCS2(=O)=O)C1	REAL250004746183	0	36	0.0	-14.29	282.96	1.99	-12.30
CN(C)C1=CC(C#N)=CC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004746184	0	35	0.0	-16.42	295.88	3.41	-13.01
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CC(C)(C)N1C=NC(C(=O)N2CCCS2(=O)=O)=N1	REAL250004746186	0	34	0.0	-21.68	282.62	3.98	-17.70
CC(C(=O)N1CCCS1(=O)=O)C1=CC=C2OCOC2=C1	REAL250004746187	0	35	0.0	-15.26	290.71	2.55	-12.71
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CCOC(=O)C1=CC=C(C(=O)N2CCCS2(=O)=O)N=C1	REAL250004746189	0	34	0.0	-16.15	296.43	3.61	-12.54
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CCCC(C(=O)N1CCCS1(=O)=O)C1=CC=CC=N1	REAL250004746250	0	37	0.0	-14.66	294.41	3.78	-10.88
CC1=CC=C(CC(=O)N2CCCS2(=O)=O)C=C1[N+](=O)[O-]	REAL250004746251	0	34	0.0	-17.80	294.74	4.65	-13.15
CC1(C)COC2=CC=C(C(=O)N3CCCS3(=O)=O)C=C21	REAL250004746252	0	37	0.0	-26.27	299.08	3.44	-22.83
CN1N=NC2=C1CC(C(=O)N1CCCS1(=O)=O)CC2	REAL250004746253	0	35	0.0	-28.94	287.67	1.22	-27.72
CCC1=C(C(=O)N2CCCS2(=O)=O)C=CN1C	REAL250004746254	0	33	0.0	-18.97	266.31	3.46	-15.51
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CC(C)(C)C1=NC=C(C(=O)N2CCCS2(=O)=O)C=N1	REAL250004746256	0	36	0.0	-16.89	291.28	2.41	-14.48
CCOC(=O)C1=CC=C(C(=O)N2CCCS2(=O)=O)C=C1	REAL250004746257	0	35	0.0	-15.50	300.44	4.24	-11.26
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CN1C=C([C@@H]2C[C@H]2C(=O)N2CCCS2(=O)=O)C=N1	REAL250004746263	0	33	0.0	-17.76	282.03	2.64	-15.12
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COC1=CC=CC([C@@H]2C[C@H]2C(=O)N2CCCS2(=O)=O)=C1	REAL250004746265	0	37	0.0	-16.45	308.60	4.03	-12.42
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CC1=NC2=CC=CC=C2C=C1C(=O)N1CCCS1(=O)=O	REAL250004746269	0	34	0.0	-18.52	284.53	3.63	-14.89
CC1(C)CC=C(C(=O)N2CCCS2(=O)=O)CC1	REAL250004746270	0	36	0.0	-23.44	273.46	3.83	-19.61
CC(CC1=CN(C)N=C1)C(=O)N1CCCS1(=O)=O	REAL250004746271	0	35	0.0	-26.65	291.45	2.13	-24.52
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CCC(CC(F)F)C(=O)N1CCCS1(=O)=O	REAL250004746275	0	31	0.0	-14.27	259.08	2.58	-11.69
CC(C)(C)C1CC(C(=O)N2CCCS2(=O)=O)C1	REAL250004746276	0	38	0.0	-12.32	287.69	4.03	-8.29
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CC1=C(C(=O)N2CCCS2(=O)=O)N=C(Cl)S1	REAL250004746279	0	25	0.0	-15.76	243.53	2.10	-13.66
CC(CC(=O)N1CCCS1(=O)=O)C1=CN(C)N=C1	REAL250004746280	0	35	0.0	-17.00	292.03	2.52	-14.48
CC1=CC=C(C(=O)N2CCCS2(=O)=O)C2=CC=CC=C12	REAL250004746281	0	35	0.0	-19.02	287.11	5.39	-13.63
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CC1=CC=CC2=C1OC(C(=O)N1CCCS1(=O)=O)C2	REAL250004746284	0	34	0.0	-17.53	282.03	4.40	-13.13
CN1C=C(C2=CC=C(C(=O)N3CCCS3(=O)=O)O2)C=N1	REAL250004746285	0	33	0.0	-19.49	291.32	3.28	-16.21
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CCCCCCOC(C)C(=O)N1CCCS1(=O)=O	REAL250004746289	0	41	0.0	-14.62	327.10	4.61	-10.01
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COC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N1CCCS1(=O)=O	REAL250004746304	0	37	0.0	-17.21	306.01	4.17	-13.04
COC(=O)C1=CC=C(C(=O)N2CCCS2(=O)=O)C=N1	REAL250004746305	0	31	0.0	-25.21	273.01	1.29	-23.92
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CC(C(=O)OC(C)(C)C)C(=O)N1CCCS1(=O)=O	REAL250004746311	0	37	0.0	-16.02	298.54	3.03	-12.99
CN1N=C(CC(=O)N2CCCS2(=O)=O)C2=CC=CC=C21	REAL250004746312	0	35	0.0	-19.85	300.50	3.34	-16.51
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CC(C)(C)C1=CC=C(C(=O)N2CCCS2(=O)=O)N=C1	REAL250004746314	0	37	0.0	-16.49	296.12	4.33	-12.16
CC1=C(F)C=CC=C1C(=O)N1CCCS1(=O)=O	REAL250004746315	0	29	0.0	-14.96	248.41	3.28	-11.68
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COC(=O)C1=CC=NC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004746318	0	31	0.0	-18.44	274.93	2.64	-15.80
CC1=C(Cl)C(C(=O)N2CCCS2(=O)=O)=NN1C	REAL250004746319	0	29	0.0	-19.96	262.93	2.14	-17.82
CN1CC(C(=O)N2CCCS2(=O)=O)CCC1=O	REAL250004746320	0	33	0.0	-16.60	268.49	0.93	-15.67
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CC(CC(=O)N1CCCS1(=O)=O)N1C=CC=N1	REAL250004746323	0	32	0.0	-16.80	268.57	1.85	-14.95
COC1=CC2=NC=C(C(=O)N3CCCS3(=O)=O)N2C=C1	REAL250004746324	0	33	0.0	-21.57	274.17	2.12	-19.45
CC1=C2OC=C(C(=O)N3CCCS3(=O)=O)C2=CC=C1	REAL250004746325	0	32	0.0	-18.90	269.48	3.67	-15.23
CCC(CC1=CC=CC=C1C)C(=O)N1CCCS1(=O)=O	REAL250004746326	0	41	0.0	-12.75	317.58	5.88	-6.87
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CC(=O)NC1=CC=CC(CC(=O)N2CCCS2(=O)=O)=C1	REAL250004746329	0	36	0.0	-19.93	306.64	2.36	-17.57
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CC1CCN2N=CC(C(=O)N3CCCS3(=O)=O)=C2C1	REAL250004746338	0	36	0.0	-19.46	283.70	2.53	-16.93
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CC1=NC=CC(CCC(=O)N2CCCS2(=O)=O)=N1	REAL250004746342	0	33	0.0	-17.27	284.05	2.21	-15.06
CC(C)(C)OC(=O)CCCC(=O)N1CCCS1(=O)=O	REAL250004746343	0	40	0.0	-16.88	322.40	4.08	-12.80
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CC(C)(C)OC(=O)COCC(=O)N1CCCS1(=O)=O	REAL250004746348	0	38	0.0	-20.73	314.52	3.32	-17.41
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CC1(C)OCC2=C1NN=C2C(=O)N1CCCS1(=O)=O	REAL250004747104	0	34	0.0	-18.45	283.54	0.25	-18.20
CC1(C)OCC2=C(C(=O)N3CCCS3(=O)=O)NN=C21	REAL250004747104	1	34	0.0	-16.67	286.35	-0.36	-17.03
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CCCC1=NC(C(=O)N2CCCS2(=O)=O)=CS1	REAL250004747109	0	31	0.0	-16.32	274.32	3.02	-13.30
CC1=NN(C)C(C(=O)N2CCCS2(=O)=O)=C1Cl	REAL250004747110	0	29	0.0	-16.80	270.88	1.40	-15.40
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COC(=O)C(OC)C(=O)N1CCCS1(=O)=O	REAL250004747112	0	29	0.0	-18.09	253.03	1.51	-16.58
COC(=O)[C@@H]1C[C@]1(C)C(=O)N1CCCS1(=O)=O	REAL250004747113	0	32	0.0	-16.53	264.25	2.88	-13.65
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COC1=CC=NC(C(=O)N2CCCS2(=O)=O)=C1F	REAL250004747115	0	29	0.0	-19.84	253.52	1.49	-18.35
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COC1=CC=C(C(C)=CC(=O)N2CCCS2(=O)=O)C=C1	REAL250004747119	0	37	0.0	-15.43	309.52	4.06	-11.37
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CC1(C)OC2=CC=C(C(=O)N3CCCS3(=O)=O)C=C2O1	REAL250004747121	0	35	0.0	-17.77	291.99	2.95	-14.82
COC1=CC2=C(OCC2)C(C(=O)N2CCCS2(=O)=O)=C1	REAL250004747122	0	35	0.0	-19.99	290.10	1.84	-18.15
CC1=CC(=O)N(CCC(=O)N2CCCS2(=O)=O)C=N1	REAL250004747123	0	34	0.0	-22.26	293.47	2.82	-19.44
CC1=CSC2=C(C(=O)N3CCCS3(=O)=O)N=CN=C12	REAL250004747124	0	30	0.0	-17.64	271.09	3.76	-13.88
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CC(CN1C=CN=C1)C(=O)N1CCCS1(=O)=O	REAL250004747126	0	32	0.0	-24.80	269.03	3.20	-21.60
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C[C@H](C(=O)N1CCCS1(=O)=O)C1=CC=C2OCOC2=C1	REAL250004747128	0	35	0.0	-27.22	293.29	2.42	-24.80
O=C(C1=CC=CC2=CC(F)=CC=C21)N1CCCS1(=O)=O	REAL250004747129	0	32	0.0	-16.45	275.90	4.93	-11.52
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CC(C)(C)O[C@H]1C[C@@H](C(=O)N2CCCS2(=O)=O)C1	REAL250004747132	0	39	0.0	-14.01	305.81	2.88	-11.13
CCC(CC(=O)N1CCCS1(=O)=O)C1CCC1	REAL250004747133	0	38	0.0	-12.39	291.59	4.29	-8.10
CC1=NC=CC=C1C=CC(=O)N1CCCS1(=O)=O	REAL250004747134	0	32	0.0	-16.47	274.18	2.64	-13.83
CC1=CN=CC=C1C=CC(=O)N1CCCS1(=O)=O	REAL250004747135	0	32	0.0	-16.31	274.34	2.66	-13.65
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CC(=CC1=CC=CS1)C(=O)N1CCCS1(=O)=O	REAL250004747137	0	30	0.0	-14.51	266.62	3.17	-11.34
COC1=CSC(C(=O)N2CCCS2(=O)=O)=C1OC	REAL250004747138	0	31	0.0	-17.71	271.34	2.01	-15.70
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CC1=CC2=NC=C(C(=O)N3CCCS3(=O)=O)C=C2C=C1	REAL250004747140	0	34	0.0	-17.30	286.36	3.69	-13.61
COC1=C(F)C=CC(C(=O)N2CCCS2(=O)=O)=C1F	REAL250004747141	0	30	0.0	-33.02	266.38	2.02	-31.00
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CC1(C)C(C(=O)N2CCCS2(=O)=O)CCS1(=O)=O	REAL250004747143	0	35	0.0	-17.48	281.73	-0.31	-17.79
CCCC1=C(C(=O)N2CCCS2(=O)=O)OC=N1	REAL250004747144	0	31	0.0	-17.39	263.24	0.73	-16.66
CC1=CC=C(C)C(C(=O)N2CCCS2(=O)=O)=N1	REAL250004747145	0	31	0.0	-20.17	267.47	1.77	-18.40
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CCCC1=CC=C(CC(=O)N2CCCS2(=O)=O)C=C1	REAL250004747147	0	38	0.0	-14.60	316.02	5.64	-8.96
CC(C)N1C=CC(C(=O)N2CCCS2(=O)=O)=CC1=O	REAL250004747148	0	35	0.0	-37.96	285.57	2.66	-35.30
CC(C(=O)N1CCCS1(=O)=O)C(C)C1=CC=C(F)C=C1	REAL250004747149	0	38	0.0	-12.58	308.17	5.16	-7.42
C=CC1(CC(=O)N2CCCS2(=O)=O)CCOCC1	REAL250004747150	0	37	0.0	-13.11	279.78	1.84	-11.27
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CC(=CC1=CC=C(F)C=C1)C(=O)N1CCCS1(=O)=O	REAL250004747152	0	33	0.0	-13.85	285.28	4.35	-9.50
CCCCC1=NC(C(=O)N2CCCS2(=O)=O)=CS1	REAL250004747153	0	34	0.0	-16.27	295.82	3.80	-12.47
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CCC1=CN2C(=N1)C=CC=C2C(=O)N1CCCS1(=O)=O	REAL250004747156	0	35	0.0	-19.99	301.36	4.21	-15.78
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CN1N=C(C(=O)N2CCCS2(=O)=O)C2=CC(F)=CC=C21	REAL250004747162	0	32	0.0	-20.88	280.43	3.36	-17.52
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CC1=CC=CN2N=CC(C(=O)N3CCCS3(=O)=O)=C12	REAL250004747165	0	32	0.0	-22.14	268.54	2.94	-19.20
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CC1=C2N=C(C(=O)N3CCCS3(=O)=O)C=CN2N=C1	REAL250004747167	0	31	0.0	-19.64	268.82	3.39	-16.25
O=C(C1=C2SN=CC2=CC=C1)N1CCCS1(=O)=O	REAL250004747168	0	28	0.0	-20.88	257.61	2.83	-18.05
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CC1(C)CCC(F)(F)CC1C(=O)N1CCCS1(=O)=O	REAL250004747172	0	38	0.0	-20.69	286.90	3.55	-17.14
CC1=CC=CN=C1C=CC(=O)N1CCCS1(=O)=O	REAL250004747173	0	32	0.0	-19.86	276.43	2.90	-16.96
CCC1=CSC=C1C(=O)N1CCCS1(=O)=O	REAL250004747174	0	29	0.0	-24.71	251.66	2.95	-21.76
CC1=CC(C(=O)N2CCCS2(=O)=O)=NNC1=O	REAL250004747175	0	28	0.0	-15.82	244.97	-0.56	-16.38
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CC1CCC(CC(=O)N2CCCS2(=O)=O)CC1C	REAL250004747177	0	41	0.0	-12.22	301.45	4.59	-7.63
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CN1N=NC2=C1C(C(=O)N1CCCS1(=O)=O)CCC2	REAL250004747181	0	35	0.0	-18.88	281.19	1.11	-17.77
CC(C)C1=CC=CC(C(=O)N2CCCS2(=O)=O)=C1F	REAL250004747182	0	35	0.0	-17.99	290.40	4.58	-13.41
CC(C)C1=CC=C(F)C(C(=O)N2CCCS2(=O)=O)=C1	REAL250004747183	0	35	0.0	-17.32	291.76	4.60	-12.72
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CC1=NC(C#N)=CC=C1C(=O)N1CCCS1(=O)=O	REAL250004747185	0	29	0.0	-15.20	258.94	1.74	-13.46
CCN1C(=O)N(CC(=O)N2CCCS2(=O)=O)N=C1C	REAL250004747186	0	35	0.0	-25.37	302.00	2.66	-22.71
CC(C)(C)C1=NC=C(C(=O)N2CCCS2(=O)=O)O1	REAL250004747187	0	34	0.0	-16.41	286.03	0.99	-15.42
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CCC(C)C1=CC=C(C(=O)N2CCCS2(=O)=O)C(=O)N1	REAL250004747189	0	38	0.0	-41.78	307.46	3.42	-38.36
CC1=CC=C(OC(C)C(=O)N2CCCS2(=O)=O)C(C)=C1	REAL250004747190	0	39	0.0	-29.43	316.95	5.02	-24.41
CN1C=NC=C(C(=O)N2CCCS2(=O)=O)C1=O	REAL250004747191	0	28	0.0	-26.72	251.26	1.09	-25.63
COC(=O)C1=CC=CC(C(=O)N2CCCS2(=O)=O)=C1C	REAL250004747192	0	35	0.0	-16.89	291.29	3.77	-13.12
C=CCCC(CC(C)C)C(=O)N1CCCS1(=O)=O	REAL250004747193	0	41	0.0	-11.86	313.05	4.84	-7.02
C=CCC(CC(C)C)C(=O)N1CCCS1(=O)=O	REAL250004747194	0	38	0.0	-12.17	298.73	4.18	-7.99
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CNC(=O)N1CCC(C(=O)N2CCCS2(=O)=O)CC1	REAL250004747196	0	38	0.0	-19.06	299.19	0.67	-18.39
CC1=CC2=CC=CN=C2C(C(=O)N2CCCS2(=O)=O)=C1	REAL250004747197	0	34	0.0	-23.28	287.52	3.82	-19.46
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C[C@@H](C(=O)N1CCCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004747199	0	32	0.0	-26.76	273.28	3.79	-22.97
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CCC(CC(=O)N1CCCS1(=O)=O)CC(F)(F)F	REAL250004747201	0	34	0.0	-13.34	275.81	3.30	-10.04
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COC1=CC=CC(CCC(=O)N2CCCS2(=O)=O)=N1	REAL250004747204	0	35	0.0	-17.02	299.41	0.98	-16.04
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CN1C(C(=O)N2CCCS2(=O)=O)=CC2=C1C=CS2	REAL250004747208	0	30	0.0	-18.90	261.65	3.20	-15.70
CC1=C(C(=O)N2CCCS2(=O)=O)C=NN1CC(F)F	REAL250004747209	0	32	0.0	-25.42	277.24	1.92	-23.50
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CCC(C(=O)N1CCCS1(=O)=O)N1C=NC=N1	REAL250004747213	0	31	0.0	-15.94	266.02	3.36	-12.58
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CC1(C)CCCC(CC(=O)N2CCCS2(=O)=O)O1	REAL250004747219	0	39	0.0	-14.51	299.40	3.55	-10.96
CCN1C(=O)CCC1C(=O)N1CCCS1(=O)=O	REAL250004747220	0	33	0.0	-17.71	275.19	1.72	-15.99
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O=C(CC12CC(C1)C(=O)NC2)N1CCCS1(=O)=O	REAL250004747347	0	34	0.0	-17.35	274.84	-0.08	-17.43
O=C(C1=CN=CC(N2C=CN=C2)=N1)N1CCCS1(=O)=O	REAL250004747348	0	31	0.0	-18.77	269.85	3.63	-15.14
CC1=NC=C(C(=O)N2CCCS2(=O)=O)C=C1C#N	REAL250004747349	0	29	0.0	-15.55	254.91	1.56	-13.99
CC(C(=O)N1CCCS1(=O)=O)C1=CC=C(C#N)C=C1	REAL250004747350	0	33	0.0	-28.45	288.82	4.14	-24.31
O=C(C(F)C1CCOC1)N1CCCS1(=O)=O	REAL250004747351	0	30	0.0	-14.60	247.45	0.48	-14.12
CCC1(C)CCC(C(=O)N2CCCS2(=O)=O)O1	REAL250004747352	0	36	0.0	-28.57	283.01	3.11	-25.46
O=C(C1=CC=C2SN=CC2=C1)N1CCCS1(=O)=O	REAL250004747353	0	28	0.0	-15.02	255.66	2.84	-12.18
O=C(C1CC2(CCC2)CO1)N1CCCS1(=O)=O	REAL250004747354	0	34	0.0	-15.29	267.99	2.93	-12.36
O=C(CC1CCCCC1(F)F)N1CCCS1(=O)=O	REAL250004747355	0	35	0.0	-14.08	280.70	3.76	-10.32
O=C(C1CC2(CC(F)C2)C1)N1CCCS1(=O)=O	REAL250004747356	0	33	0.0	-13.07	271.41	3.71	-9.36
O=C(C1=CC2=CN=NN2C=C1)N1CCCS1(=O)=O	REAL250004747357	0	28	0.0	-18.52	253.12	1.15	-17.37
O=C(C1CCCC2=NC=CC=C21)N1CCCS1(=O)=O	REAL250004747358	0	35	0.0	-16.03	281.31	3.15	-12.88
CN1C=C(SCC(=O)N2CCCS2(=O)=O)C=N1	REAL250004747359	0	30	0.0	-18.23	275.41	1.73	-16.50
O=C(CC1CC2(CCC2)CO1)N1CCCS1(=O)=O	REAL250004747360	0	37	0.0	-15.51	295.16	3.23	-12.28
O=C(C1=CC=C(CCF)C=C1)N1CCCS1(=O)=O	REAL250004747361	0	32	0.0	-26.82	271.75	4.06	-22.76
O=C(C1CC2=CSC=C2C1)N1CCCS1(=O)=O	REAL250004747362	0	30	0.0	-13.02	257.37	3.57	-9.45
CC1=CN2C=C(C(=O)N3CCCS3(=O)=O)C=CC2=N1	REAL250004747363	0	32	0.0	-27.22	270.41	3.64	-23.58
CC1=NC(C(=O)N2CCCS2(=O)=O)=C2C=CNC2=N1	REAL250004747364	0	31	0.0	-19.82	264.82	2.89	-16.93
CCC1=CC=CC(CC)=C1CC(=O)N1CCCS1(=O)=O	REAL250004747365	0	41	0.0	-14.02	318.97	5.72	-8.30
CC1(C)CCCC(C(=O)N2CCCS2(=O)=O)CC1	REAL250004747366	0	41	0.0	-11.90	289.91	4.07	-7.83
CC(C)[C@H]1CC[C@@H](C(=O)N2CCCS2(=O)=O)CC1	REAL250004747367	0	41	0.0	-12.44	299.46	4.58	-7.86
CC(C)N1C=C(C2CC2C(=O)N2CCCS2(=O)=O)C=N1	REAL250004747368	0	39	0.0	-17.63	316.67	3.74	-13.89
COC1=CN=NC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004747369	0	28	0.0	-19.03	244.62	-0.29	-19.32
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CCCS1(=O)=O	REAL250004747370	0	29	0.0	-15.55	255.17	2.71	-12.84
CC1CC(=O)NCC1C(=O)N1CCCS1(=O)=O	REAL250004747371	0	33	0.0	-15.94	265.49	-0.54	-16.48
NC(=O)C1=CC(F)=CC(C(=O)N2CCCS2(=O)=O)=C1	REAL250004747372	0	30	0.0	-20.62	264.74	-0.50	-21.12
CC1(C)C(C)(C)C1(F)C(=O)N1CCCS1(=O)=O	REAL250004747373	0	35	0.0	-14.46	274.70	3.36	-11.10
CC1(C)CC(CC(=O)N2CCCS2(=O)=O)CO1	REAL250004747374	0	36	0.0	-14.29	287.45	1.98	-12.31
COC1=CC(C(=O)N2CCCS2(=O)=O)=CC(F)=C1F	REAL250004747375	0	30	0.0	-15.45	265.78	2.10	-13.35
O=C(CC1CCC(=O)NC1=O)N1CCCS1(=O)=O	REAL250004747376	0	32	0.0	-21.74	267.30	0.45	-21.29
O=C(C1CCCCC(=O)C1)N1CCCS1(=O)=O	REAL250004747377	0	34	0.0	-23.14	269.34	2.28	-20.86
COC1(C#N)CC(C(=O)N2CCCS2(=O)=O)C1	REAL250004747378	0	31	0.0	-13.94	267.73	0.84	-13.10
O=C(C1CCC2(CCOCC2)O1)N1CCCS1(=O)=O	REAL250004747379	0	38	0.0	-15.46	292.81	2.04	-13.42
O=C(C1CCC2(CCC2)O1)N1CCCS1(=O)=O	REAL250004747380	0	34	0.0	-16.71	270.99	3.07	-13.64
CC1CCCC(C(=O)N2CCCS2(=O)=O)CC1	REAL250004747381	0	38	0.0	-12.84	283.20	3.95	-8.89
O=C(C1=CC=C2CCC2=C1)N1CCCS1(=O)=O	REAL250004747382	0	30	0.0	-18.40	247.49	3.83	-14.57
CC(C(=O)N1CCCS1(=O)=O)C1=CC=CC=C1Cl	REAL250004747383	0	32	0.0	-13.75	277.06	4.40	-9.35
CC(C(=O)N1CCCS1(=O)=O)N1C=CC(C2CC2)=N1	REAL250004747384	0	36	0.0	-18.18	299.04	3.32	-14.86
O=C(C1=NC2=NC=CN2C=C1)N1CCCS1(=O)=O	REAL250004747385	0	28	0.0	-27.34	246.25	4.94	-22.40
CCCN1C=C(Cl)C(C(=O)N2CCCS2(=O)=O)=N1	REAL250004747386	0	32	0.0	-19.97	286.68	3.16	-16.81
CC1=CC(C(=O)N2CCCS2(=O)=O)=C(Cl)N=C1C	REAL250004747387	0	31	0.0	-17.97	273.93	2.41	-15.56
COC(=O)C1CCC(C(=O)N2CCCS2(=O)=O)C1	REAL250004747388	0	35	0.0	-17.44	287.74	2.86	-14.58
CC1=NNC(C(=O)N2CCCS2(=O)=O)=C1Cl	REAL250004747389	0	26	0.0	-15.40	249.36	0.10	-15.30
CC1=C(Cl)C(C(=O)N2CCCS2(=O)=O)=NN1	REAL250004747389	1	26	0.0	-18.10	241.82	0.84	-17.26
NC(=O)C1=CC=C(F)C(C(=O)N2CCCS2(=O)=O)=C1	REAL250004747390	0	30	0.0	-25.36	266.10	-0.52	-25.88
O=C(C1=CN(CC(F)F)N=C1)N1CCCS1(=O)=O	REAL250004747391	0	29	0.0	-16.39	258.79	1.40	-14.99
O=C(C1CC(C2CCC2)C1)N1CCCS1(=O)=O	REAL250004747392	0	36	0.0	-12.07	283.79	4.55	-7.52
C#CC1=CC=CC(OCC(=O)N2CCCS2(=O)=O)=C1	REAL250004747393	0	32	0.0	-18.52	287.80	4.54	-13.98
O=C(C1CCCC2(CCC2)C1)N1CCCS1(=O)=O	REAL250004747394	0	39	0.0	-24.36	298.05	4.39	-19.97
O=C(C1CC2CCCCCCC21)N1CCCS1(=O)=O	REAL250004747395	0	42	0.0	-12.08	301.42	4.96	-7.12
O=C(C1=CC=CC2=C1COC2)N1CCCS1(=O)=O	REAL250004747396	0	31	0.0	-17.01	261.62	1.94	-15.07
CC1CC(C(=O)N2CCCS2(=O)=O)CCS1	REAL250004747397	0	33	0.0	-12.91	271.94	3.37	-9.54
O=C(C1=NN2CC3(CC3)CC2=C1)N1CCCS1(=O)=O	REAL250004747398	0	34	0.0	-20.25	283.79	3.28	-16.97
O=C(CC1CCS(=O)(=O)CC1)N1CCCS1(=O)=O	REAL250004747399	0	35	0.0	-20.67	290.18	-0.29	-20.96
O=C(CC1=CC=C2OC=NC2=C1)N1CCCS1(=O)=O	REAL250004747400	0	31	0.0	-19.79	273.43	0.31	-19.48
COC1CC(CCC(=O)N2CCCS2(=O)=O)C1	REAL250004747401	0	36	0.0	-14.53	294.81	2.23	-12.30
CC1=C(C(=O)N2CCCS2(=O)=O)N2C=CC=CC2=N1	REAL250004747402	0	32	0.0	-22.22	279.96	3.46	-18.76
CC(C)CC1=NC=CC(C(=O)N2CCCS2(=O)=O)=N1	REAL250004747403	0	36	0.0	-15.05	296.50	3.81	-11.24
CCC1=C(C)C(C(=O)N2CCCS2(=O)=O)=NO1	REAL250004747404	0	31	0.0	-18.47	261.78	2.82	-15.65
COC(=O)[C@@H]1C[C@@]1(C(=O)N1CCCS1(=O)=O)C(C)C	REAL250004747405	0	38	0.0	-16.54	294.37	4.28	-12.26
O=C(C1=C2NC(=O)CCC2=CC=C1)N1CCCS1(=O)=O	REAL250004747406	0	34	0.0	-20.61	282.29	2.03	-18.58
O=C(C1=CC=CN(C2CCC2)C1=O)N1CCCS1(=O)=O	REAL250004747407	0	36	0.0	-32.08	296.03	3.52	-28.56
O=C(CC1=C2NC=CC=C2N=C1)N1CCCS1(=O)=O	REAL250004747408	0	32	0.0	-28.93	276.92	1.64	-27.29
COCC(C)(O)CC(=O)N1CCCS1(=O)=O	REAL250004747409	0	33	0.0	-14.01	267.91	-0.61	-14.62
CCC1=C(C(=O)N2CCCS2(=O)=O)C=CS1	REAL250004747410	0	29	0.0	-15.02	255.93	3.11	-11.91
CCCCN1C=C(C(=O)N2CCCS2(=O)=O)N=N1	REAL250004747411	0	34	0.0	-21.76	288.58	1.99	-19.77
C[C@H]1C(=O)N(CC(=O)N2CCCS2(=O)=O)C(=O)[C@H]1C	REAL250004747412	0	35	0.0	-21.76	291.86	1.50	-20.26
COC(=O)[C@@H]1[C@H](C(=O)N2CCCS2(=O)=O)C1(C)C	REAL250004747413	0	35	0.0	-16.15	284.64	3.57	-12.58
CCCC1=CC(C(=O)N2CCCS2(=O)=O)=NN1C	REAL250004747414	0	35	0.0	-19.14	290.90	3.13	-16.01
CCCC1=NN(C)C(C(=O)N2CCCS2(=O)=O)=C1	REAL250004747415	0	35	0.0	-16.76	284.36	2.48	-14.28
C[NH+](C)[C@H]1CC[C@@H](C(=O)N2CCCS2(=O)=O)CC1	REAL250004747416	0	41	1.0	-38.83	296.81	3.87	-34.96
CC(C)CC1=CC(C(=O)N2CCCS2(=O)=O)=NO1	REAL250004747417	0	34	0.0	-18.66	285.30	3.45	-15.21
CC1=C(C2CC2)ON=C1C(=O)N1CCCS1(=O)=O	REAL250004747418	0	32	0.0	-18.38	272.35	3.64	-14.74
O=C(N1CCCS1(=O)=O)C12CC(C(F)(F)F)(C1)CO2	REAL250004747419	0	31	0.0	-13.99	269.79	1.75	-12.24
CC1=[NH+]C=C2C=CC(C(=O)N3CCCS3(=O)=O)=CN21	REAL250004747420	0	33	1.0	-51.88	273.75	4.20	-47.68
CC1=NC=C2C=CC(C(=O)N3CCCS3(=O)=O)=CN21	REAL250004747420	1	32	0.0	-17.81	280.23	3.81	-14.00
O=C(C1=CN=C2COCCC2=C1)N1CCCS1(=O)=O	REAL250004747421	0	33	0.0	-16.73	268.43	0.78	-15.95
CCC1=CC([N+](=O)[O-])=CC=C1C(=O)N1CCCS1(=O)=O	REAL250004747422	0	34	0.0	-14.21	292.03	4.60	-9.61
O=C(C(F)C1CCOCC1)N1CCCS1(=O)=O	REAL250004747423	0	33	0.0	-15.10	264.06	1.36	-13.74
O=C(C1=CN=CC(N2C=CC=N2)=N1)N1CCCS1(=O)=O	REAL250004747424	0	31	0.0	-16.67	271.52	2.38	-14.29
O=C(C1=CC(F)=CC2=CN=CC=C21)N1CCCS1(=O)=O	REAL250004747425	0	31	0.0	-17.08	270.43	3.09	-13.99
O=C(C1=CC=CC(N2C=CC=C2)=N1)N1CCCS1(=O)=O	REAL250004747426	0	33	0.0	-20.27	277.40	5.88	-14.39
O=C(CCC1=CC=C2OC=NC2=C1)N1CCCS1(=O)=O	REAL250004747427	0	34	0.0	-19.25	294.76	1.12	-18.13
CC1(C)NC(=O)CC1C(=O)N1CCCS1(=O)=O	REAL250004747428	0	33	0.0	-17.47	267.46	-0.72	-18.19
O=C([C@@H]1NC(=O)[C@H]2CC[C@H]21)N1CCCS1(=O)=O	REAL250004747429	0	31	0.0	-17.32	254.28	-0.48	-17.80
CC1=C(C(N)=O)C=CC=C1C(=O)N1CCCS1(=O)=O	REAL250004747430	0	33	0.0	-20.56	271.05	0.03	-20.53
CC1CC(CC(=O)N2CCCS2(=O)=O)C(C)O1	REAL250004747431	0	36	0.0	-13.35	282.55	1.85	-11.50
CCC1=CN2CCC(C(=O)N3CCCS3(=O)=O)CC2=N1	REAL250004747432	0	39	0.0	-27.40	316.28	4.01	-23.39
O=C(CC1CCCC2CCCCC12)N1CCCS1(=O)=O	REAL250004747433	0	45	0.0	-12.29	329.45	5.87	-6.42
O=C(C1=C2C=CC=CC2=NS1)N1CCCS1(=O)=O	REAL250004747434	0	28	0.0	-18.07	249.99	2.89	-15.18
CC1=C(C(=O)N2CCCS2(=O)=O)SC(F)=C1	REAL250004747435	0	26	0.0	-13.77	234.13	2.80	-10.97
CC1(C)[C@H](C(=O)N2CCCS2(=O)=O)[C@@H]1C(F)F	REAL250004747436	0	32	0.0	-13.38	264.48	3.08	-10.30
CN1N=NC2=C(C(=O)N3CCCS3(=O)=O)C=CC=C21	REAL250004747437	0	31	0.0	-25.75	268.41	1.17	-24.58
O=C(C1=CC(C2CC2)=CC=N1)N1CCCS1(=O)=O	REAL250004747438	0	32	0.0	-16.29	269.22	4.06	-12.23
COC1=NC=C(C(=O)N2CCCS2(=O)=O)C(C)=N1	REAL250004747439	0	31	0.0	-16.36	265.60	-2.18	-18.54
CC(CC1=CC=NC=C1)C(=O)N1CCCS1(=O)=O	REAL250004747440	0	34	0.0	-23.82	283.31	3.02	-20.80
O=C(C1CC(N2C=CN=C2)C1)N1CCCS1(=O)=O	REAL250004747441	0	33	0.0	-16.79	275.63	3.76	-13.03
O=C(C1CCCN2C=NN=C12)N1CCCS1(=O)=O	REAL250004747442	0	32	0.0	-31.31	266.80	3.20	-28.11
O=C(C1=COC(CN2C=CC=N2)=C1)N1CCCS1(=O)=O	REAL250004747443	0	33	0.0	-21.00	286.73	2.44	-18.56
CCC1=CC=C(C(=O)N2CCCS2(=O)=O)C(F)=C1	REAL250004747444	0	32	0.0	-30.91	269.82	4.02	-26.89
CCOC1=C(C(=O)N2CCCS2(=O)=O)C=CS1	REAL250004747445	0	30	0.0	-17.87	267.14	2.05	-15.82
C[NH+](C)CCSCC(=O)N1CCCS1(=O)=O	REAL250004747446	0	35	1.0	-44.54	293.01	3.17	-41.37
CC(C)C[N@@H+]1CCCC(C(=O)N2CCCS2(=O)=O)C1	REAL250004747447	0	44	1.0	-46.80	318.90	5.12	-41.68
CC(C)C[N@H+]1CCCC(C(=O)N2CCCS2(=O)=O)C1	REAL250004747447	1	44	1.0	-47.39	319.64	4.81	-42.58
CC[N@@H+]1CCCC(C(=O)N2CCCS2(=O)=O)C1	REAL250004747448	0	38	1.0	-54.75	290.40	3.58	-51.17
CC[N@H+]1CCCC(C(=O)N2CCCS2(=O)=O)C1	REAL250004747448	1	38	1.0	-46.85	280.80	3.26	-43.59
O=C([C@@H]1C[C@H]1C1=CC=CC=C1)N1CCCS1(=O)=O	REAL250004747449	0	33	0.0	-15.07	279.59	4.73	-10.34
CCC(=CC1=CC=CC=C1)C(=O)N1CCCS1(=O)=O	REAL250004747450	0	36	0.0	-14.98	295.89	4.98	-10.00
CCC[N@@H+]1CCCC(C(=O)N2CCCS2(=O)=O)C1	REAL250004747451	0	41	1.0	-35.13	299.34	4.26	-30.87
CCC[N@H+]1CCCC(C(=O)N2CCCS2(=O)=O)C1	REAL250004747451	1	41	1.0	-47.39	301.90	3.94	-43.45
CC1CC2CCC(C(=O)N3CCCS3(=O)=O)C[N@@H+]2C1	REAL250004747452	0	42	1.0	-46.95	307.75	4.41	-42.54
CC1CC2CCC(C(=O)N3CCCS3(=O)=O)C[N@H+]2C1	REAL250004747452	1	42	1.0	-35.61	312.63	4.46	-31.15
O=C([C@H]1C[C@H](N2C=NN=C2)C1)N1CCCS1(=O)=O	REAL250004747453	0	32	0.0	-19.73	265.32	4.37	-15.36
CC(=O)[N-]S(=O)(=O)C1=CC=CC(C2=NN=NN2C)=C1	REAL250004747454	0	29	-1.0	-57.48	271.06	-0.55	-58.03
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C2=NN=NN2C)=C1	REAL250004747455	0	32	-1.0	-57.88	291.37	0.26	-57.62
CC(=O)[N-]S(=O)(=O)C1=CC=CC(S(C)(=O)=O)=C1	REAL250004747456	0	27	-1.0	-56.09	265.32	-2.44	-58.53
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(S(C)(=O)=O)=C1	REAL250004747457	0	30	-1.0	-56.06	285.61	-1.63	-57.69
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004747458	0	30	-1.0	-41.86	279.12	3.10	-38.76
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004747459	0	33	-1.0	-41.72	295.33	3.60	-38.12
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C	REAL250004747460	0	33	-1.0	-42.63	297.68	3.81	-38.82
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004747461	0	33	-1.0	-42.34	300.51	3.77	-38.57
CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C	REAL250004747462	0	26	-1.0	-40.44	247.91	1.67	-38.77
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004747463	0	32	-1.0	-40.90	288.74	3.16	-37.74
CCCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C	REAL250004747464	0	32	-1.0	-40.62	289.70	3.25	-37.37
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004747465	0	33	-1.0	-40.91	299.55	3.85	-37.06
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C	REAL250004747466	0	33	-1.0	-40.43	302.51	3.81	-36.62
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C	REAL250004747467	0	33	-1.0	-42.82	302.87	3.86	-38.96
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C	REAL250004747468	0	33	-1.0	-43.85	298.63	3.86	-39.99
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004747469	0	33	-1.0	-42.42	298.83	3.78	-38.64
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004747470	0	33	-1.0	-42.63	300.09	3.95	-38.68
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004747471	0	33	-1.0	-42.59	300.09	3.94	-38.65
CCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C	REAL250004747472	0	29	-1.0	-40.51	268.20	2.49	-38.02
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004747473	0	33	-1.0	-42.63	300.09	3.95	-38.68
O=C([N-]S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1)C1CC1	REAL250004747474	0	27	-1.0	-41.86	270.05	2.37	-39.49
CC(=O)[N-]S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004747475	0	23	-1.0	-39.88	239.24	0.77	-39.11
CC(C)C(=O)[N-]S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004747476	0	29	-1.0	-40.57	280.07	2.25	-38.32
CCCC(=O)[N-]S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004747477	0	29	-1.0	-40.37	281.03	2.35	-38.02
CCC(=O)[N-]S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004747478	0	26	-1.0	-40.17	259.53	1.59	-38.58
COC(=O)C1CCN(S(=O)(=O)[N-]C(=O)C2CC2)CC1	REAL250004747479	0	36	-1.0	-50.89	308.62	1.46	-49.43
COC(=O)C1CCN(S(=O)(=O)[N-]C(C)=O)CC1	REAL250004747480	0	32	-1.0	-48.71	277.79	-0.14	-48.85
COC(=O)C1CCN(S(=O)(=O)[N-]C(=O)C(C)C)CC1	REAL250004747481	0	38	-1.0	-49.46	318.64	1.34	-48.12
CCCC(=O)[N-]S(=O)(=O)N1CCC(C(=O)OC)CC1	REAL250004747482	0	38	-1.0	-49.17	319.60	1.44	-47.73
CCC(=O)[N-]S(=O)(=O)N1CCC(C(=O)OC)CC1	REAL250004747483	0	35	-1.0	-48.88	298.10	0.68	-48.20
CCCCCCOCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747484	0	38	-1.0	-48.34	323.28	1.51	-46.83
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)S1	REAL250004747485	0	27	-1.0	-47.63	268.46	-3.76	-51.39
CCC1=NOC2=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C12	REAL250004747486	0	33	-1.0	-41.74	299.50	-1.36	-43.10
CCC1=CC=C(CCC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747487	0	38	-1.0	-46.16	326.29	3.29	-42.87
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004747488	0	23	-1.0	-45.40	239.10	-1.04	-46.44
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(S(C)=O)C=C1	REAL250004747489	0	31	-1.0	-58.01	291.78	-0.93	-58.94
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004747490	0	30	-1.0	-52.64	275.63	-0.62	-53.26
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=N2)C=C1	REAL250004747491	0	33	-1.0	-51.20	297.05	1.72	-49.48
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004747492	0	29	-1.0	-44.77	273.35	0.78	-43.99
CC1=CSC(=O)N1CCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747493	0	32	-1.0	-49.54	295.00	-0.41	-49.95
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004747494	0	26	-1.0	-44.00	253.04	0.54	-43.46
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)COC2=C1	REAL250004747495	0	32	-1.0	-49.59	290.18	-2.29	-51.88
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCC(=O)NC2=C1	REAL250004747496	0	32	-1.0	-48.97	291.06	-2.35	-51.32
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1F	REAL250004747497	0	30	-1.0	-48.95	275.24	-0.16	-49.11
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747498	0	29	-1.0	-50.36	270.04	0.77	-49.59
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004747499	0	30	-1.0	-50.72	277.21	0.52	-50.20
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004747500	0	32	-1.0	-57.27	288.79	-3.46	-60.73
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004747501	0	27	-1.0	-48.92	260.35	0.84	-48.08
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004747502	0	29	-1.0	-48.27	276.63	1.43	-46.84
CCC1=CC=CC(OCC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747503	0	36	-1.0	-49.49	312.96	2.44	-47.05
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747504	0	33	-1.0	-49.60	293.05	1.60	-48.00
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004747505	0	26	-1.0	-43.32	252.35	0.59	-42.73
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747506	0	33	-1.0	-51.35	290.31	0.39	-50.96
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1[N+](=O)[O-]	REAL250004747507	0	31	-1.0	-50.94	283.67	1.64	-49.30
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747508	0	36	-1.0	-46.67	312.80	1.14	-45.53
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004747509	0	33	-1.0	-59.89	294.48	2.01	-57.88
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C(C)S1	REAL250004747510	0	29	-1.0	-50.09	271.51	0.84	-49.25
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747511	0	36	-1.0	-48.84	314.78	3.00	-45.84
COC1=CC=C(C)C=C1C=CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747512	0	37	-1.0	-54.21	321.68	1.59	-52.62
COC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C)C=C1F	REAL250004747513	0	33	-1.0	-47.42	296.87	0.46	-46.96
CC1=CC=CC(OC(C)C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747514	0	36	-1.0	-50.60	309.96	2.22	-48.38
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004747515	0	31	-1.0	-50.80	288.50	0.61	-50.19
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1F	REAL250004747516	0	29	-1.0	-47.38	265.46	1.21	-46.17
COC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=C1C	REAL250004747517	0	33	-1.0	-50.61	289.15	0.49	-50.12
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747518	0	38	-1.0	-50.57	326.23	3.42	-47.15
CN(C)S(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004747519	0	31	-1.0	-52.00	286.05	-1.17	-53.17
CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)C2=CC=CC=C21	REAL250004747520	0	36	-1.0	-59.58	315.64	2.97	-56.61
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004747521	0	29	-1.0	-45.57	266.62	-2.83	-48.40
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747522	0	32	-1.0	-47.43	288.00	0.90	-46.53
CC1CC1C1=CC=C(C=CC(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004747523	0	37	-1.0	-50.29	324.68	2.69	-47.60
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004747524	0	26	-1.0	-50.70	252.12	0.98	-49.72
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004747525	0	26	-1.0	-45.63	257.07	0.94	-44.69
CN(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CS1	REAL250004747526	0	31	-1.0	-46.74	293.65	0.81	-45.93
CN(C)S(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004747527	0	31	-1.0	-56.21	281.63	0.71	-55.50
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004747528	0	38	-1.0	-50.34	315.73	2.77	-47.57
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C=C1	REAL250004747529	0	29	-1.0	-43.94	278.28	1.47	-42.47
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004747530	0	26	-1.0	-48.18	256.32	0.97	-47.21
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004747531	0	29	-1.0	-47.89	278.63	1.47	-46.42
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747532	0	30	-1.0	-49.65	269.75	-0.27	-49.92
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1Cl	REAL250004747533	0	26	-1.0	-44.90	268.87	1.48	-43.42
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(Cl)=C1	REAL250004747534	0	26	-1.0	-43.77	271.50	1.42	-42.35
CC(=O)NC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747535	0	33	-1.0	-57.22	295.62	-0.63	-57.85
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004747536	0	32	-1.0	-46.17	282.54	1.89	-44.28
CN(C)S(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004747537	0	33	-1.0	-52.14	293.91	1.09	-51.05
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747538	0	35	-1.0	-50.55	300.50	2.33	-48.22
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004747539	0	32	-1.0	-44.32	289.71	1.91	-42.41
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(F)=C1	REAL250004747540	0	30	-1.0	-52.67	272.72	-0.12	-52.79
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004747541	0	29	-1.0	-51.53	277.71	1.79	-49.74
CC(=O)NC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747542	0	36	-1.0	-52.69	318.33	-0.06	-52.75
CC1=CC2=NC(C(=O)[N-]S(=O)(=O)N(C)C)=CN2C=C1	REAL250004747543	0	32	-1.0	-59.19	289.62	1.41	-57.78
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL250004747544	0	34	-1.0	-48.24	301.07	3.20	-45.04
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747545	0	33	-1.0	-52.56	293.83	0.22	-52.34
CN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2S1	REAL250004747546	0	31	-1.0	-48.89	284.95	1.88	-47.01
CC1=NN2C(=C1)N=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C2C	REAL250004747547	0	34	-1.0	-45.21	305.22	0.16	-45.05
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004747548	0	27	-1.0	-47.94	263.12	-0.74	-48.68
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004747549	0	34	-1.0	-49.23	298.52	-0.30	-49.53
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004747550	0	27	-1.0	-48.01	260.77	0.81	-47.20
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)N(C)C)C1(C)C	REAL250004747551	0	39	-1.0	-50.64	319.37	2.56	-48.08
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747552	0	36	-1.0	-47.66	312.88	1.15	-46.51
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747553	0	35	-1.0	-46.56	304.81	2.51	-44.05
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747554	0	30	-1.0	-52.88	269.07	-0.24	-53.12
COC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747555	0	33	-1.0	-47.60	292.23	0.30	-47.30
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004747556	0	29	-1.0	-48.54	265.65	-0.87	-49.41
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004747557	0	27	-1.0	-44.91	260.43	0.85	-44.06
CN(C)S(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1Cl	REAL250004747558	0	29	-1.0	-49.70	281.36	1.49	-48.21
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1Cl	REAL250004747559	0	26	-1.0	-46.78	268.78	1.48	-45.30
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC(Cl)=C1	REAL250004747560	0	26	-1.0	-43.65	272.99	1.46	-42.19
COC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC(OC)=C1	REAL250004747561	0	34	-1.0	-52.72	298.53	-0.93	-53.65
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747562	0	32	-1.0	-50.32	277.03	1.79	-48.53
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC(C)=C1	REAL250004747563	0	32	-1.0	-51.90	281.57	1.82	-50.08
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747564	0	33	-1.0	-49.47	291.61	0.67	-48.80
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004747565	0	26	-1.0	-48.15	250.57	0.60	-47.55
COC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747566	0	36	-1.0	-50.37	311.72	1.20	-49.17
CC1=CC=CC(C)=C1OCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747567	0	36	-1.0	-51.16	313.40	2.39	-48.77
CN(C)S(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CO1	REAL250004747568	0	33	-1.0	-52.08	302.71	-2.50	-54.58
CN(C)S(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004747569	0	29	-1.0	-52.75	272.98	1.78	-50.97
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C#N	REAL250004747570	0	31	-1.0	-56.14	291.45	1.74	-54.40
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)N(C)C)C(C)=C1	REAL250004747571	0	38	-1.0	-46.35	320.11	3.00	-43.35
CC1=NN(C)C(C)=C1CCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747572	0	38	-1.0	-48.57	324.23	0.58	-47.99
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747573	0	35	-1.0	-51.41	303.79	-0.17	-51.58
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCCC2=C1	REAL250004747574	0	35	-1.0	-49.85	307.72	1.42	-48.43
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC2=CC=CC=C2O1	REAL250004747575	0	33	-1.0	-50.47	302.87	2.09	-48.38
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747576	0	35	-1.0	-46.80	306.94	0.10	-46.70
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1Cl	REAL250004747577	0	32	-1.0	-47.98	296.08	2.21	-45.77
CC1=NN(C)C2=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C12	REAL250004747578	0	34	-1.0	-46.57	306.06	0.19	-46.38
CN(C)S(=O)(=O)[N-]C(=O)CCCNC(=O)C(C)(C)C	REAL250004747579	0	41	-1.0	-47.38	343.02	-0.78	-48.16
CC(NC(=O)C(C)(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747580	0	38	-1.0	-44.84	320.68	-1.42	-46.26
CN(C)S(=O)(=O)[N-]C(=O)CCNC(=O)C(C)(C)C	REAL250004747581	0	38	-1.0	-52.24	321.52	-1.58	-53.82
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250004747582	0	28	-1.0	-46.21	275.06	-0.52	-46.73
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004747583	0	29	-1.0	-45.34	286.98	0.22	-45.12
CCCC1=NNC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747584	0	32	-1.0	-44.41	285.64	-1.17	-45.58
CSC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747585	0	33	-1.0	-50.87	295.81	2.14	-48.73
CC1=CC(C)=NC2=C(C(=O)[N-]S(=O)(=O)N(C)C)C=NN21	REAL250004747586	0	34	-1.0	-64.56	306.35	0.50	-64.06
CN(C)S(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004747587	0	28	-1.0	-63.18	263.33	-0.71	-63.89
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1OC	REAL250004747588	0	34	-1.0	-50.60	298.24	-0.32	-50.92
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747589	0	32	-1.0	-50.33	282.47	1.91	-48.42
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(Cl)=C1	REAL250004747590	0	30	-1.0	-47.84	288.56	2.07	-45.77
COC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747591	0	34	-1.0	-50.30	301.41	0.85	-49.45
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C)=C1	REAL250004747592	0	32	-1.0	-50.21	277.05	1.80	-48.41
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004747593	0	29	-1.0	-50.23	267.42	1.07	-49.16
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747594	0	33	-1.0	-49.77	290.99	1.67	-48.10
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1C	REAL250004747595	0	32	-1.0	-52.57	278.72	1.62	-50.95
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CC=C1[N+](=O)[O-]	REAL250004747596	0	31	-1.0	-46.97	277.86	1.63	-45.34
CN(C)S(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004747597	0	29	-1.0	-45.00	275.61	-0.25	-45.25
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747598	0	33	-1.0	-50.30	288.78	1.51	-48.79
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747599	0	33	-1.0	-49.13	291.47	0.35	-48.78
CN(C)S(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004747600	0	38	-1.0	-46.19	304.90	1.98	-44.21
CN(C)S(=O)(=O)[N-]C(=O)CSC1=CC=C(F)C=C1	REAL250004747601	0	30	-1.0	-43.92	286.07	1.63	-42.29
CN(C)S(=O)(=O)[N-]C(=O)C1=CSC2=C1CCCC2	REAL250004747602	0	33	-1.0	-51.65	289.55	1.99	-49.66
CN(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004747603	0	32	-1.0	-46.93	295.12	1.72	-45.21
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004747604	0	32	-1.0	-50.33	292.41	1.51	-48.82
CC1=CC=C(SCC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747605	0	33	-1.0	-47.22	302.65	2.15	-45.07
CC1=C(C)C2=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=C2N1	REAL250004747606	0	36	-1.0	-55.88	312.21	1.66	-54.22
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004747607	0	32	-1.0	-50.17	285.30	0.95	-49.22
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747608	0	32	-1.0	-50.81	291.45	1.45	-49.36
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004747609	0	28	-1.0	-47.97	264.72	-1.15	-49.12
CN(C)S(=O)(=O)[N-]C(=O)COC1=CC=CC(Cl)=C1	REAL250004747610	0	30	-1.0	-48.18	287.65	1.48	-46.70
CN(C)C1=CC=C(C=CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747611	0	38	-1.0	-51.36	322.31	2.00	-49.36
CN(C)S(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004747612	0	32	-1.0	-56.06	287.88	-1.46	-57.52
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004747613	0	28	-1.0	-46.65	275.33	-0.01	-46.66
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004747614	0	26	-1.0	-48.16	260.86	1.06	-47.10
CN(C)S(=O)(=O)[N-]C(=O)C1CCCN(C(N)=O)C1	REAL250004747615	0	35	-1.0	-53.44	291.82	-3.16	-56.60
CC(OC1=CC=C(C#N)C=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747616	0	34	-1.0	-47.82	310.07	1.91	-45.91
CN(C)S(=O)(=O)[N-]C(=O)CCN1C=CC2=CC=CC=C21	REAL250004747617	0	36	-1.0	-45.57	316.93	3.00	-42.57
COC1=CC=C(OCC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747618	0	34	-1.0	-49.15	301.14	0.21	-48.94
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747619	0	33	-1.0	-49.61	289.43	2.09	-47.52
CCOC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747620	0	37	-1.0	-54.35	321.28	1.90	-52.45
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CNC2=CC=CC=C12	REAL250004747621	0	36	-1.0	-50.53	315.21	1.90	-48.63
CC1=CC=C(C(=O)CCC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747622	0	37	-1.0	-46.64	324.17	2.39	-44.25
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747623	0	33	-1.0	-49.60	292.29	1.64	-47.96
COC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747624	0	34	-1.0	-54.81	300.16	0.71	-54.10
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)N(C)C)C=C1C	REAL250004747625	0	36	-1.0	-50.05	309.32	2.17	-47.88
CC1=CC=C(OCCC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747626	0	36	-1.0	-45.67	314.00	1.31	-44.36
CCC1=CC=C(OCC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747627	0	36	-1.0	-49.04	313.81	2.40	-46.64
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747628	0	33	-1.0	-50.88	305.74	2.34	-48.54
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004747629	0	31	-1.0	-60.58	287.90	0.62	-59.96
CN(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004747630	0	30	-1.0	-46.01	276.48	1.07	-44.94
CCN1N=NC2=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=C21	REAL250004747631	0	34	-1.0	-51.46	305.37	-0.22	-51.68
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004747632	0	23	-1.0	-44.53	247.82	0.00	-44.53
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747633	0	33	-1.0	-49.21	293.30	2.23	-46.98
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C(C)N1C(C)C	REAL250004747634	0	39	-1.0	-56.76	316.00	2.09	-54.67
CC(=O)N1CCC(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004747635	0	36	-1.0	-51.79	299.46	-0.56	-52.35
CC1=CC=CC2=NC(C(=O)[N-]S(=O)(=O)N(C)C)=CN21	REAL250004747636	0	32	-1.0	-59.62	288.09	1.31	-58.31
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747637	0	32	-1.0	-47.65	278.76	1.52	-46.13
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004747638	0	32	-1.0	-66.50	289.37	-3.49	-69.99
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2CCCCC2=C1	REAL250004747639	0	39	-1.0	-48.83	324.60	3.53	-45.30
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004747640	0	33	-1.0	-52.64	285.90	2.32	-50.32
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747641	0	34	-1.0	-45.01	300.43	0.61	-44.40
COCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747642	0	33	-1.0	-50.75	294.68	0.18	-50.57
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004747643	0	30	-1.0	-51.79	274.11	-2.77	-54.56
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2CCCC2=C1	REAL250004747644	0	36	-1.0	-49.11	307.42	2.95	-46.16
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004747645	0	32	-1.0	-49.43	289.69	1.84	-47.59
CC(C)C1=CC=C(C=CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747646	0	39	-1.0	-49.10	331.97	3.47	-45.63
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)N(C)C)C(C)=C1	REAL250004747647	0	36	-1.0	-49.54	312.40	2.34	-47.20
CCCC1=C(C)SC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747648	0	35	-1.0	-50.91	313.68	2.17	-48.74
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004747649	0	36	-1.0	-48.90	296.01	3.25	-45.65
CC(=O)NC1=NC(C(=O)[N-]S(=O)(=O)N(C)C)=CS1	REAL250004747650	0	29	-1.0	-54.55	281.15	-2.62	-57.17
CC(=O)[N-]C1=NC(C(=O)[N-]S(=O)(=O)N(C)C)=CS1	REAL250004747650	1	28	-2.0	-103.23	278.69	-3.78	-107.01
CC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747651	0	36	-1.0	-49.25	309.52	1.29	-47.96
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004747652	0	29	-1.0	-51.27	269.10	0.72	-50.55
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004747653	0	36	-1.0	-51.89	302.30	2.95	-48.94
CC(CC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004747654	0	35	-1.0	-45.89	296.81	2.30	-43.59
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C=C1	REAL250004747655	0	30	-1.0	-50.56	278.68	0.05	-50.51
CN(C)S(=O)(=O)[N-]C(=O)COC1=CC=C2CCCC2=C1	REAL250004747656	0	37	-1.0	-49.96	315.62	2.92	-47.04
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)S1	REAL250004747657	0	33	-1.0	-50.89	294.42	2.00	-48.89
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004747658	0	30	-1.0	-51.09	276.70	1.39	-49.70
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747659	0	32	-1.0	-46.83	294.28	1.12	-45.71
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747660	0	36	-1.0	-47.11	313.36	1.26	-45.85
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747661	0	33	-1.0	-49.10	292.47	2.28	-46.82
CN(C)S(=O)(=O)[N-]C(=O)CCC1=NC2=CC=CC=C2O1	REAL250004747662	0	34	-1.0	-49.11	305.63	-1.19	-50.30
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004747663	0	30	-1.0	-61.35	274.03	-2.77	-64.12
CN(C)S(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004747664	0	33	-1.0	-47.19	279.84	-1.36	-48.55
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747665	0	34	-1.0	-49.08	304.51	1.25	-47.83
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747666	0	34	-1.0	-57.32	301.68	2.53	-54.79
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004747667	0	29	-1.0	-44.90	264.43	-0.77	-45.67
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747668	0	33	-1.0	-49.10	287.47	0.38	-48.72
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=NN1C	REAL250004747669	0	32	-1.0	-50.89	281.90	-0.66	-51.55
CCCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=NN1C	REAL250004747670	0	35	-1.0	-51.62	303.31	0.12	-51.50
CCN1N=C(C(C)C)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747671	0	38	-1.0	-46.79	322.56	1.32	-45.47
CN(C)S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004747672	0	33	-1.0	-47.68	279.87	-0.84	-48.52
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250004747673	0	33	-1.0	-57.71	299.24	1.47	-56.24
CN(C)S(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004747674	0	28	-1.0	-47.76	272.29	-0.79	-48.55
CC1=C(C)C2=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C2N1	REAL250004747675	0	36	-1.0	-52.92	310.12	1.83	-51.09
CN(C)S(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004747676	0	36	-1.0	-48.66	297.60	1.11	-47.55
CN(C)S(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004747677	0	29	-1.0	-42.42	277.09	-1.44	-43.86
CN(C)S(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004747678	0	37	-1.0	-47.01	314.59	-1.45	-48.46
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)NC1=O	REAL250004747679	0	29	-1.0	-51.34	267.83	-3.17	-54.51
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)S1	REAL250004747680	0	29	-1.0	-43.29	290.64	1.56	-41.73
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)SC(C(C)C)=N1	REAL250004747681	0	34	-1.0	-47.62	305.04	0.21	-47.41
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004747682	0	34	-1.0	-47.34	307.71	0.38	-46.96
CN(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004747683	0	32	-1.0	-54.20	279.00	0.26	-53.94
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004747684	0	30	-1.0	-47.25	275.30	-0.84	-48.09
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004747685	0	35	-1.0	-45.07	303.02	-0.81	-45.88
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2)N=N1	REAL250004747686	0	32	-1.0	-51.68	295.93	-0.03	-51.71
CN(C)S(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004747687	0	30	-1.0	-64.20	279.21	0.95	-63.25
CC1=CC=C(C2=NNC(C(=O)[N-]S(=O)(=O)N(C)C)=C2)O1	REAL250004747688	0	33	-1.0	-46.33	305.41	-0.74	-47.07
CC1=CC(C)=NN1C(C)CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747689	0	38	-1.0	-45.57	322.49	0.74	-44.83
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004747690	0	32	-1.0	-52.52	285.61	2.72	-49.80
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC(F)F)=C1	REAL250004747691	0	30	-1.0	-50.76	278.82	0.04	-50.72
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1OC	REAL250004747692	0	34	-1.0	-55.39	298.01	0.78	-54.61
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(OC)=C1	REAL250004747693	0	34	-1.0	-55.27	297.05	0.30	-54.97
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747694	0	33	-1.0	-57.05	288.80	1.94	-55.11
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1C	REAL250004747695	0	32	-1.0	-50.96	273.23	1.63	-49.33
CCCCC(CC)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747696	0	37	-1.0	-45.92	299.53	2.16	-43.76
COC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747697	0	34	-1.0	-54.05	299.43	0.97	-53.08
CC1=CC2=CC=CC=C2N1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747698	0	36	-1.0	-49.76	314.21	2.96	-46.80
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004747699	0	30	-1.0	-55.65	281.02	1.66	-53.99
CC1=CC(C2(C(=O)[N-]S(=O)(=O)N(C)C)CC2)=CC(C)=C1	REAL250004747700	0	39	-1.0	-49.43	325.10	4.23	-45.20
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=NN1C(C)(C)C	REAL250004747701	0	38	-1.0	-59.07	315.16	0.35	-58.72
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004747702	0	36	-1.0	-48.94	298.50	3.16	-45.78
CN(C)S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004747703	0	34	-1.0	-45.17	292.86	0.89	-44.28
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004747704	0	32	-1.0	-55.19	281.08	2.72	-52.47
CN(C)S(=O)(=O)[N-]C(=O)C1CCC(C(C)(C)C)CC1	REAL250004747705	0	44	-1.0	-47.90	325.59	2.48	-45.42
CCC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004747706	0	35	-1.0	-47.19	295.20	2.87	-44.32
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=NN1C(C)(C)C	REAL250004747707	0	38	-1.0	-51.02	312.41	0.38	-50.64
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747708	0	33	-1.0	-48.68	295.48	-3.29	-51.97
CN(C)S(=O)(=O)[N-]C(=O)CCSC1=CC=CC=C1	REAL250004747709	0	33	-1.0	-45.55	302.19	2.30	-43.25
CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747710	0	36	-1.0	-48.60	312.35	1.51	-47.09
COCCSCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747711	0	30	-1.0	-45.34	279.33	-1.50	-46.84
CN(C)S(=O)(=O)[N-]C(=O)COC1=CC=CC(C#N)=C1	REAL250004747712	0	31	-1.0	-49.31	290.90	1.40	-47.91
CN(C)S(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004747713	0	41	-1.0	-45.75	324.82	2.84	-42.91
CCC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747714	0	36	-1.0	-50.84	303.67	2.16	-48.68
COC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747715	0	30	-1.0	-53.25	284.39	1.49	-51.76
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747716	0	33	-1.0	-44.10	288.96	0.31	-43.79
CN(C)S(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1	REAL250004747717	0	36	-1.0	-48.40	313.37	1.43	-46.97
CN(C)S(=O)(=O)[N-]C(=O)C1CC2CCCC(C1)C2=O	REAL250004747718	0	38	-1.0	-48.49	301.10	1.09	-47.40
CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004747719	0	38	-1.0	-48.57	319.89	3.02	-45.55
CN(C)S(=O)(=O)[N-]C(=O)CCC(=O)N1CCOCC1	REAL250004747720	0	37	-1.0	-46.42	311.97	-2.04	-48.46
CC(=O)NCCCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747721	0	38	-1.0	-50.87	327.30	-1.27	-52.14
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004747722	0	33	-1.0	-48.69	283.09	2.87	-45.82
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCCC1	REAL250004747723	0	39	-1.0	-52.52	316.85	3.44	-49.08
CN(C)S(=O)(=O)[N-]C(=O)CN1C=CC(=O)N(C)C1=O	REAL250004747724	0	32	-1.0	-50.94	290.45	-0.97	-51.91
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)C=CO1	REAL250004747725	0	33	-1.0	-54.21	297.86	1.99	-52.22
CC1=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C)=C(C)O1	REAL250004747726	0	32	-1.0	-52.66	287.36	0.57	-52.09
CN(C)S(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004747727	0	29	-1.0	-47.83	273.84	1.03	-46.80
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004747728	0	29	-1.0	-40.56	269.41	1.74	-38.82
COCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004747729	0	30	-1.0	-51.23	276.76	-1.73	-52.96
CC(=O)NC(C(=O)[N-]S(=O)(=O)N(C)C)C1CCCC1	REAL250004747730	0	39	-1.0	-44.96	318.80	-0.39	-45.35
CCCCC1CCC(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004747731	0	44	-1.0	-46.95	346.23	3.40	-43.55
CC1=CC=C(OC(C)C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747732	0	36	-1.0	-50.38	310.68	2.19	-48.19
CC1=CC=C2C(CC(=O)[N-]S(=O)(=O)N(C)C)=COC2=C1	REAL250004747733	0	35	-1.0	-50.75	311.29	2.07	-48.68
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747734	0	30	-1.0	-53.19	274.49	1.50	-51.69
COC1=CC(CC(=O)[N-]S(=O)(=O)N(C)C)=CC=C1C	REAL250004747735	0	36	-1.0	-48.31	311.48	1.08	-47.23
CC(C)C1=CC=C(CCC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747736	0	41	-1.0	-45.81	342.77	3.81	-42.00
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)C=C1	REAL250004747737	0	32	-1.0	-43.64	300.10	2.38	-41.26
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1	REAL250004747738	0	33	-1.0	-44.81	303.40	2.29	-42.52
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(Cl)=C1	REAL250004747739	0	32	-1.0	-44.88	299.28	2.40	-42.48
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747740	0	29	-1.0	-47.05	262.06	1.19	-45.86
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004747741	0	31	-1.0	-50.16	276.24	0.26	-49.90
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004747742	0	30	-1.0	-45.18	272.52	-1.18	-46.36
CC(CC(=O)[N-]S(=O)(=O)N(C)C)CC(C)(C)C	REAL250004747743	0	40	-1.0	-45.93	309.17	1.72	-44.21
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N1C=CC=N1	REAL250004747744	0	33	-1.0	-57.83	298.79	2.11	-55.72
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1SCC#N	REAL250004747745	0	31	-1.0	-55.97	296.13	2.07	-53.90
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C(C)N1C	REAL250004747746	0	33	-1.0	-56.45	283.16	0.97	-55.48
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)N=C1	REAL250004747747	0	32	-1.0	-50.44	296.76	-0.07	-50.51
COC1=CC=C(OC)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747748	0	34	-1.0	-56.85	296.36	0.30	-56.55
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004747749	0	29	-1.0	-45.30	273.62	0.93	-44.37
CC(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747750	0	38	-1.0	-50.67	321.52	3.10	-47.57
CSC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747751	0	30	-1.0	-48.69	279.67	1.45	-47.24
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(F)F	REAL250004747752	0	30	-1.0	-53.21	276.70	1.29	-51.92
CN(C)S(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004747753	0	33	-1.0	-49.78	295.62	1.50	-48.28
CC(OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747754	0	36	-1.0	-50.61	315.60	2.24	-48.37
CN(C)S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004747755	0	33	-1.0	-49.02	281.51	0.45	-48.57
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CC=N2)O1	REAL250004747756	0	33	-1.0	-53.66	306.30	0.20	-53.46
CN(C)S(=O)(=O)[N-]C(=O)CNC(=O)CC(F)(F)F	REAL250004747757	0	29	-1.0	-43.89	278.27	-3.02	-46.91
CC(OC1=CC=CC=C1F)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747758	0	33	-1.0	-54.51	294.78	1.61	-52.90
CC(OC1=CC=CC(F)=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747759	0	33	-1.0	-48.26	294.86	1.62	-46.64
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747760	0	32	-1.0	-44.72	282.24	-2.65	-47.37
CC(NC(=O)C1CCCC1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747761	0	39	-1.0	-43.92	323.71	-0.68	-44.60
CC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747762	0	29	-1.0	-49.01	281.75	-1.01	-50.02
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004747763	0	34	-1.0	-48.47	297.89	0.87	-47.60
CN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)NC2=CC=CC=C21	REAL250004747764	0	34	-1.0	-51.91	297.77	-0.58	-52.49
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2NC1=O	REAL250004747765	0	32	-1.0	-60.51	290.07	-0.20	-60.71
CC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=C1C	REAL250004747766	0	36	-1.0	-66.21	313.62	0.28	-65.93
CN(C)S(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O	REAL250004747767	0	30	-1.0	-43.21	275.50	-4.38	-47.59
COCCN1CC(C(=O)[N-]S(=O)(=O)N(C)C)CC1=O	REAL250004747768	0	37	-1.0	-46.19	319.76	-1.97	-48.16
CN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)N(C(C)(C)C)C1	REAL250004747769	0	39	-1.0	-44.34	319.17	-0.02	-44.36
CC(C)CN1CC(C(=O)[N-]S(=O)(=O)N(C)C)CC1=O	REAL250004747770	0	39	-1.0	-44.13	323.35	0.26	-43.87
CN(C)S(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004747771	0	36	-1.0	-47.94	315.10	-1.24	-49.18
CCCOC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747772	0	36	-1.0	-52.39	312.42	1.48	-50.91
CCCCSCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747773	0	32	-1.0	-46.57	289.51	0.96	-45.61
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004747774	0	26	-1.0	-50.29	250.58	0.60	-49.69
CN(C)S(=O)(=O)[N-]C(=O)C1C2CC3CC(C2)CC1C3	REAL250004747775	0	40	-1.0	-50.19	298.60	2.16	-48.03
CC1=CC(OCC(=O)[N-]S(=O)(=O)N(C)C)=NO1	REAL250004747776	0	29	-1.0	-50.82	270.75	-2.10	-52.92
CON=CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747777	0	33	-1.0	-49.91	303.07	0.56	-49.35
COC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747778	0	30	-1.0	-53.25	274.08	1.05	-52.20
CN(C)S(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004747779	0	32	-1.0	-54.52	286.35	0.16	-54.36
CN(C)S(=O)(=O)[N-]C(=O)CCCN1C(=O)CCC1=O	REAL250004747780	0	35	-1.0	-56.14	310.24	-0.71	-56.85
CN(C)S(=O)(=O)[N-]C(=O)C1=COC(Br)=C1	REAL250004747781	0	23	-1.0	-45.81	244.05	-0.93	-46.74
CN(C)S(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004747782	0	34	-1.0	-53.89	298.62	-4.84	-58.73
CC(C)C1=NOC(CCC(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004747783	0	36	-1.0	-43.01	316.42	-1.45	-44.46
CN(C)S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004747784	0	32	-1.0	-47.97	281.29	0.49	-47.48
CC(NC(=O)C1=COC=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747785	0	33	-1.0	-46.29	300.26	-2.33	-48.62
CN(C)S(=O)(=O)[N-]C(=O)CSCC1=CC=CS1	REAL250004747786	0	30	-1.0	-47.53	296.62	1.51	-46.02
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747787	0	31	-1.0	-47.19	279.86	-0.23	-47.42
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747788	0	31	-1.0	-46.33	282.94	-0.10	-46.43
CCCCC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747789	0	41	-1.0	-46.94	347.89	4.04	-42.90
CN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004747790	0	34	-1.0	-49.38	290.22	-0.39	-49.77
CCSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747791	0	33	-1.0	-53.59	296.78	2.33	-51.26
CC(SC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747792	0	33	-1.0	-49.14	304.56	2.24	-46.90
CN(C)S(=O)(=O)[N-]C(=O)C1=C(N2C=CC=C2)N(C)N=C1	REAL250004747793	0	34	-1.0	-50.89	302.00	1.63	-49.26
CC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)N(C)C)CCC2)=C1	REAL250004747794	0	39	-1.0	-49.87	321.03	3.77	-46.10
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747795	0	34	-1.0	-46.71	302.34	0.56	-46.15
CC(=O)NCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747796	0	36	-1.0	-51.96	321.78	-0.52	-52.48
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=C2)=C1	REAL250004747797	0	34	-1.0	-52.18	301.20	3.19	-48.99
CCC(=O)NC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747798	0	36	-1.0	-66.26	316.75	0.13	-66.13
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004747799	0	29	-1.0	-67.91	266.17	-0.77	-68.68
CN(C)S(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004747799	1	29	-1.0	-53.97	264.05	-0.76	-54.73
CN(C)S(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004747800	0	23	-1.0	-43.08	245.51	-0.14	-43.22
CN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C(=O)O1	REAL250004747801	0	33	-1.0	-52.90	296.38	2.09	-50.81
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004747802	0	30	-1.0	-51.38	288.68	0.39	-50.99
CN(C)S(=O)(=O)[N-]C(=O)C12CCC(=O)N1CCS2	REAL250004747803	0	32	-1.0	-48.50	289.96	-1.07	-49.57
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004747804	0	29	-1.0	-49.32	274.09	0.97	-48.35
COC1=CC=C(C)C=C1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747805	0	36	-1.0	-51.53	310.86	1.11	-50.42
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1C	REAL250004747806	0	36	-1.0	-56.92	306.47	1.78	-55.14
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1S(C)=O	REAL250004747807	0	31	-1.0	-72.01	283.47	0.34	-71.67
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747808	0	33	-1.0	-56.84	288.34	1.68	-55.16
CC(C)CC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747809	0	41	-1.0	-46.60	342.30	3.77	-42.83
CN(C)S(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004747810	0	32	-1.0	-47.94	282.92	-3.27	-51.21
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004747811	0	28	-1.0	-49.79	267.82	1.11	-48.68
CCCCCCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747812	0	40	-1.0	-45.98	330.88	2.73	-43.25
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747813	0	30	-1.0	-56.28	266.10	1.06	-55.22
CCCCCCCCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747814	0	46	-1.0	-45.66	373.97	4.29	-41.37
CCCCCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747815	0	37	-1.0	-45.83	310.20	1.91	-43.92
CN(C)S(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)C1)C2	REAL250004747816	0	40	-1.0	-50.70	303.32	2.30	-48.40
CCCCCCCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747817	0	43	-1.0	-45.94	352.38	3.51	-42.43
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004747818	0	35	-1.0	-49.24	295.34	1.93	-47.31
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2C=C1	REAL250004747819	0	35	-1.0	-49.19	308.09	3.30	-45.89
CC(NC(=O)OC(C)(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747820	0	39	-1.0	-43.93	326.83	-1.94	-45.87
COC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004747821	0	33	-1.0	-51.01	294.13	1.23	-49.78
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=C(F)C=CC=C1F	REAL250004747822	0	30	-1.0	-53.54	284.78	1.78	-51.76
COC1=C2OC(C(=O)[N-]S(=O)(=O)N(C)C)=CC2=CC=C1	REAL250004747823	0	33	-1.0	-55.10	298.51	0.01	-55.09
CC1=C(CC(=O)[N-]S(=O)(=O)N(C)C)C2=CC=CC=C2N1	REAL250004747824	0	36	-1.0	-52.70	313.25	1.60	-51.10
CN(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004747825	0	35	-1.0	-47.31	304.89	2.63	-44.68
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1C	REAL250004747826	0	38	-1.0	-47.00	321.53	1.02	-45.98
COC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747827	0	32	-1.0	-54.70	294.39	1.11	-53.59
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747828	0	32	-1.0	-44.99	282.87	-1.40	-46.39
CN(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1	REAL250004747829	0	31	-1.0	-47.16	291.64	1.37	-45.79
CCC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747830	0	36	-1.0	-50.35	312.52	2.42	-47.93
CN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004747831	0	29	-1.0	-59.21	268.32	0.77	-58.44
COC1=CC=CC(OCC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747832	0	34	-1.0	-51.35	299.55	0.31	-51.04
CCC1=NOC(CCCC(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004747833	0	36	-1.0	-49.93	318.68	-1.21	-51.14
CC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004747834	0	35	-1.0	-45.83	308.62	-1.00	-46.83
CCC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004747835	0	39	-1.0	-54.29	319.87	0.18	-54.11
CN(C)S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004747836	0	28	-1.0	-59.47	263.15	-5.06	-64.53
CN(C)S(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004747837	0	28	-1.0	-55.72	273.39	0.12	-55.60
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004747838	0	29	-1.0	-55.65	264.98	-0.23	-55.88
CC1=NN2C(=C1)N=C(C)C=C2C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747839	0	34	-1.0	-52.14	305.11	0.67	-51.47
CN(C)S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004747840	0	34	-1.0	-49.03	282.89	1.97	-47.06
CN(C)S(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004747841	0	29	-1.0	-43.47	282.19	-0.51	-43.98
CC(=CC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004747842	0	33	-1.0	-48.00	291.96	2.36	-45.64
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=NC=CN=C12	REAL250004747843	0	30	-1.0	-53.27	279.94	-0.60	-53.87
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747844	0	33	-1.0	-53.23	291.68	0.64	-52.59
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004747845	0	32	-1.0	-48.49	286.12	-0.37	-48.86
CN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004747846	0	22	-1.0	-47.75	239.68	-2.03	-49.78
CN(C)S(=O)(=O)[N-]C(=O)CNC(=O)CC(C)(C)C	REAL250004747847	0	38	-1.0	-42.88	314.05	-1.57	-44.45
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OCOC2=C1	REAL250004747848	0	32	-1.0	-48.26	288.07	-0.30	-48.56
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N(C)C)SC=C1	REAL250004747849	0	32	-1.0	-50.34	288.14	1.28	-49.06
COC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747850	0	36	-1.0	-48.14	308.38	0.87	-47.27
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)S1	REAL250004747851	0	26	-1.0	-49.51	267.98	0.87	-48.64
CCCCSC(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747852	0	35	-1.0	-47.98	307.86	1.53	-46.45
CN(C)S(=O)(=O)[N-]C(=O)CCN1CCCS1(=O)=O	REAL250004747853	0	34	-1.0	-57.94	305.65	-3.63	-61.57
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN=CO2)C=C1	REAL250004747854	0	32	-1.0	-50.70	293.06	-1.10	-51.80
CN(C)S(=O)(=O)[N-]C(=O)CCOCC1=CC=CC=C1	REAL250004747855	0	36	-1.0	-45.01	317.39	1.15	-43.86
CN(C)S(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004747856	0	33	-1.0	-49.13	294.31	2.56	-46.57
CCN1C(C(=O)[N-]S(=O)(=O)N(C)C)=CC2=CC=CC=C21	REAL250004747857	0	36	-1.0	-50.63	311.88	3.30	-47.33
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1C	REAL250004747858	0	33	-1.0	-50.27	290.89	2.36	-47.91
CC(CC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=C(F)C=C1	REAL250004747859	0	35	-1.0	-44.19	303.97	2.31	-41.88
CCCC(=O)N1CCCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747860	0	39	-1.0	-61.44	323.81	1.32	-60.12
CN(C)S(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004747861	0	28	-1.0	-46.10	267.33	-0.99	-47.09
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)S1	REAL250004747862	0	34	-1.0	-48.31	307.80	0.07	-48.24
CC(C)CCSCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747863	0	35	-1.0	-46.43	307.08	1.47	-44.96
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC#N	REAL250004747864	0	31	-1.0	-61.77	288.16	1.72	-60.05
CC(OC1=CC=CC(C#N)=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747865	0	34	-1.0	-50.58	309.29	1.93	-48.65
CC(C)COC(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747866	0	35	-1.0	-49.63	299.12	0.54	-49.09
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2O1	REAL250004747867	0	32	-1.0	-51.13	289.03	1.62	-49.51
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004747868	0	29	-1.0	-46.71	274.11	0.95	-45.76
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OCC2CC2)C=C1	REAL250004747869	0	37	-1.0	-48.94	322.56	2.28	-46.66
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)SC=C1	REAL250004747870	0	29	-1.0	-49.70	268.92	0.74	-48.96
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CS1	REAL250004747871	0	27	-1.0	-57.51	266.60	-3.86	-61.37
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004747872	0	33	-1.0	-53.18	282.11	2.32	-50.86
CCOC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004747873	0	36	-1.0	-51.19	316.16	2.16	-49.03
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747874	0	35	-1.0	-51.56	303.59	0.05	-51.51
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004747875	0	29	-1.0	-48.65	271.33	-2.03	-50.68
CCC1=NC(CC(=O)[N-]S(=O)(=O)N(C)C)=CS1	REAL250004747876	0	31	-1.0	-52.79	288.82	-0.34	-53.13
CC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)N(C)C)CC2)=C1	REAL250004747877	0	36	-1.0	-49.22	303.70	3.57	-45.65
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)OC2=C(C)C=CC=C12	REAL250004747878	0	35	-1.0	-53.17	309.05	2.03	-51.14
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC(F)=CC=C1F	REAL250004747879	0	32	-1.0	-46.84	295.16	1.94	-44.90
CC1=C(C)N(CC(=O)[N-]S(=O)(=O)N(C)C)C(=O)S1	REAL250004747880	0	32	-1.0	-52.57	294.00	-0.19	-52.76
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747881	0	33	-1.0	-49.19	287.36	0.75	-48.44
CC1CCCCC1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747882	0	38	-1.0	-46.98	298.82	1.79	-45.19
COCC1=NC(C(=O)[N-]S(=O)(=O)N(C)C)=CS1	REAL250004747883	0	29	-1.0	-54.18	280.84	-2.98	-57.16
CN(C)S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004747884	0	36	-1.0	-45.84	301.42	2.35	-43.49
CCC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004747885	0	28	-1.0	-47.66	268.34	-0.98	-48.64
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC([N+](=O)[O-])=C1	REAL250004747886	0	31	-1.0	-46.32	289.22	1.78	-44.54
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(=O)N1	REAL250004747887	0	29	-1.0	-64.82	263.72	-1.72	-66.54
COCCOCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747888	0	33	-1.0	-46.02	291.14	-2.65	-48.67
COC(=O)NC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747889	0	39	-1.0	-43.22	320.50	-2.26	-45.48
CC(OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747890	0	36	-1.0	-50.61	315.60	2.24	-48.37
CN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004747891	0	38	-1.0	-45.17	307.30	2.60	-42.57
C[C@@H](NC(=O)OC(C)(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747892	0	39	-1.0	-43.93	327.65	-1.97	-45.90
C[C@H](NC(=O)OC(C)(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747893	0	39	-1.0	-43.98	327.65	-1.97	-45.95
CC(=CC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=C(F)C=C1	REAL250004747894	0	33	-1.0	-45.32	298.36	2.42	-42.90
CCCCOC(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747895	0	35	-1.0	-49.03	299.68	0.67	-48.36
CC(OCC1CCCCO1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747896	0	40	-1.0	-53.91	332.47	0.41	-53.50
CC(C)CCOCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747897	0	35	-1.0	-48.04	297.13	0.50	-47.54
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747898	0	38	-1.0	-49.03	318.07	1.16	-47.87
CN(C)S(=O)(=O)[N-]C(=O)COCCC1=CC=CC=C1	REAL250004747899	0	36	-1.0	-48.58	317.97	2.23	-46.35
CC(OCC1CCCO1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747900	0	37	-1.0	-55.26	313.86	-0.42	-55.68
CC(C)CC1=NC(C(=O)[N-]S(=O)(=O)N(C)C)=CS1	REAL250004747901	0	34	-1.0	-53.38	308.31	0.19	-53.19
CC1=CC=C(CCCCC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747902	0	41	-1.0	-47.00	348.53	4.05	-42.95
CN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004747903	0	29	-1.0	-53.67	277.13	-0.52	-54.19
C=CCCOC(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747904	0	33	-1.0	-49.07	291.00	0.45	-48.62
CC1=C2OC(C(=O)[N-]S(=O)(=O)N(C)C)=CC2=CC=C1	REAL250004747905	0	32	-1.0	-51.77	289.67	1.42	-50.35
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004747906	0	33	-1.0	-50.95	287.61	-0.01	-50.96
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004747907	0	31	-1.0	-49.50	274.75	-0.20	-49.70
CC1=NN(CC(=O)[N-]S(=O)(=O)N(C)C)C(C)=C1Cl	REAL250004747908	0	32	-1.0	-48.28	300.91	-0.02	-48.30
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCO2	REAL250004747909	0	32	-1.0	-56.11	281.85	0.75	-55.36
CC(CC1=CC=C(F)C=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747910	0	35	-1.0	-44.29	306.19	2.39	-41.90
CC(CC1=CC=CC(F)=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747911	0	35	-1.0	-45.82	306.90	2.33	-43.49
COC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747912	0	30	-1.0	-51.14	283.56	1.54	-49.60
CC1=CC=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747913	0	31	-1.0	-46.49	283.82	1.79	-44.70
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004747914	0	26	-1.0	-51.75	258.32	-1.26	-53.01
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004747915	0	31	-1.0	-47.81	286.21	-0.40	-48.21
CC(CC(=O)[N-]S(=O)(=O)N(C)C)C1CCCCC1	REAL250004747916	0	41	-1.0	-45.63	316.65	2.44	-43.19
CC1=NN(C)C(C)=C1C(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747917	0	38	-1.0	-51.77	313.01	0.18	-51.59
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004747918	0	29	-1.0	-44.95	272.25	-4.54	-49.49
CN(C)S(=O)(=O)[N-]C(=O)CC1=CN(C)C2=CC=CC=C12	REAL250004747919	0	36	-1.0	-53.36	316.33	2.83	-50.53
CN(C)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004747920	0	26	-1.0	-44.51	248.33	0.09	-44.42
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747921	0	32	-1.0	-46.80	282.31	0.02	-46.78
CN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC2=CC=CC=C21	REAL250004747922	0	39	-1.0	-48.55	312.30	3.22	-45.33
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747923	0	32	-1.0	-47.58	283.37	1.71	-45.87
CC1=CC=C2C(CC(=O)[N-]S(=O)(=O)N(C)C)=CNC2=C1	REAL250004747924	0	36	-1.0	-52.56	315.18	1.75	-50.81
CC1=CC([N+](=O)[O-])=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747925	0	31	-1.0	-40.90	283.83	1.79	-39.11
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC1CC1	REAL250004747926	0	37	-1.0	-58.19	320.48	3.52	-54.67
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004747927	0	26	-1.0	-53.92	250.37	0.59	-53.33
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(F)=C1F	REAL250004747928	0	32	-1.0	-49.29	295.12	1.94	-47.35
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1C	REAL250004747929	0	35	-1.0	-52.29	305.77	0.01	-52.28
CC1CCCC(CC(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004747930	0	38	-1.0	-46.54	294.79	1.76	-44.78
COC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004747931	0	37	-1.0	-53.55	321.59	1.93	-51.62
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1	REAL250004747932	0	29	-1.0	-48.35	271.78	1.32	-47.03
CN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C(C)(C)C)=N1	REAL250004747933	0	34	-1.0	-53.50	306.50	-0.14	-53.64
CC(C)C1=NC(C(=O)[N-]S(=O)(=O)N(C)C)=CS1	REAL250004747934	0	31	-1.0	-53.28	288.41	-0.72	-54.00
CC(CC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1F	REAL250004747935	0	35	-1.0	-49.37	301.87	2.31	-47.06
CC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004747936	0	36	-1.0	-49.47	308.59	2.74	-46.73
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747937	0	34	-1.0	-47.40	290.98	0.19	-47.21
CC1=NN2C=CC=NC2=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747938	0	31	-1.0	-64.40	285.54	-0.21	-64.61
CN(C)C(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747939	0	36	-1.0	-52.24	311.44	0.24	-52.00
CCSC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004747940	0	32	-1.0	-45.79	298.71	0.74	-45.05
CN(C)S(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004747941	0	34	-1.0	-48.12	287.21	1.35	-46.77
CCC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747942	0	38	-1.0	-48.51	322.55	2.96	-45.55
CCSC(C(=O)[N-]S(=O)(=O)N(C)C)C(C)C	REAL250004747943	0	35	-1.0	-48.76	299.21	1.39	-47.37
CC1CC(CC(=O)[N-]S(=O)(=O)N(C)C)CC(C)(C)C1	REAL250004747944	0	44	-1.0	-46.75	336.62	2.83	-43.92
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747945	0	37	-1.0	-45.89	297.23	1.36	-44.53
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747946	0	43	-1.0	-45.83	344.34	3.19	-42.64
COC1=CC=CC=C1C(C)=CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747947	0	37	-1.0	-52.34	320.87	1.71	-50.63
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747948	0	29	-1.0	-54.94	265.58	1.20	-53.74
CN(C)S(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004747949	0	33	-1.0	-53.40	287.97	-0.88	-54.28
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747950	0	35	-1.0	-48.57	300.08	2.20	-46.37
CN(C)S(=O)(=O)[N-]C(=O)CSCC1CCCCO1	REAL250004747951	0	37	-1.0	-49.43	321.22	0.54	-48.89
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)N(C)N=C1	REAL250004747952	0	29	-1.0	-48.43	266.46	-1.22	-49.65
CC1=CC=C(C(C)(C)C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747953	0	38	-1.0	-49.34	316.03	2.64	-46.70
CC(NC(=O)OC(C)(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747954	0	39	-1.0	-43.93	326.83	-1.94	-45.87
CC(C)CCC(=O)NCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747955	0	38	-1.0	-43.00	320.66	-1.34	-44.34
CC(C)OC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747956	0	36	-1.0	-57.56	306.74	2.54	-55.02
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Br)O1	REAL250004747957	0	23	-1.0	-45.65	243.74	-0.93	-46.58
CN(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004747958	0	36	-1.0	-48.12	286.74	1.62	-46.50
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004747959	0	30	-1.0	-51.16	275.57	1.53	-49.63
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004747960	0	28	-1.0	-42.31	274.95	1.14	-41.17
CN(C)S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004747961	0	32	-1.0	-52.92	285.89	-0.18	-53.10
CCOCCOC(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004747962	0	36	-1.0	-53.76	312.27	-0.69	-54.45
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NN=C2)C=C1	REAL250004747963	0	32	-1.0	-50.47	290.39	3.42	-47.05
COC1=C(C(=O)[N-]S(=O)(=O)N(C)C)SC=C1	REAL250004747964	0	27	-1.0	-57.55	258.91	-0.31	-57.86
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004747965	0	35	-1.0	-48.54	300.24	2.24	-46.30
CNC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004747966	0	32	-1.0	-44.97	293.42	-3.00	-47.97
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(F)C=C1	REAL250004747967	0	35	-1.0	-45.78	300.16	2.07	-43.71
CC(C)C(CC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004747968	0	41	-1.0	-47.90	334.37	3.35	-44.55
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1Cl	REAL250004747969	0	29	-1.0	-47.51	274.19	1.60	-45.91
CN(C)C(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004747970	0	36	-1.0	-60.40	311.44	0.30	-60.10
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCOC2)S1	REAL250004747971	0	31	-1.0	-50.44	285.30	-0.41	-50.85
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCC2)N=N1	REAL250004747972	0	36	-1.0	-50.78	309.46	-1.03	-51.81
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004747973	0	29	-1.0	-67.66	262.49	-0.42	-68.08
CN(C)S(=O)(=O)[N-]C(=O)CN1CC2=CC=CC=C2C1=O	REAL250004747974	0	34	-1.0	-58.41	305.71	0.84	-57.57
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004747975	0	29	-1.0	-56.35	273.68	1.39	-54.96
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2=NOC=N2)C=C1	REAL250004747976	0	31	-1.0	-51.91	289.81	-0.95	-52.86
CCC(CC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004747977	0	38	-1.0	-46.26	316.35	2.98	-43.28
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004747978	0	33	-1.0	-48.68	284.21	2.10	-46.58
COC(=O)NCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747979	0	30	-1.0	-48.84	273.62	-4.22	-53.06
CC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004747980	0	36	-1.0	-54.47	299.65	-0.60	-55.07
CN(C)S(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004747981	0	32	-1.0	-53.68	290.69	0.64	-53.04
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747982	0	35	-1.0	-46.37	297.92	2.37	-44.00
COC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747983	0	36	-1.0	-52.96	315.76	-0.86	-53.82
COC(=O)NCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747984	0	33	-1.0	-46.71	295.12	-3.43	-50.14
CSC1=C(C(=O)[N-]S(=O)(=O)N(C)C)SC=C1	REAL250004747985	0	27	-1.0	-53.10	268.05	0.39	-52.71
CN(C)S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004747986	0	37	-1.0	-46.09	300.22	1.29	-44.80
CN(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)OC(C)(C)C	REAL250004747987	0	39	-1.0	-52.48	327.28	0.07	-52.41
COC(=O)CSCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004747988	0	32	-1.0	-46.20	301.98	0.21	-45.99
CCC(CC(=O)[N-]S(=O)(=O)N(C)C)C(C)C	REAL250004747989	0	37	-1.0	-46.20	290.32	1.08	-45.12
CC1=C2C(CC(=O)[N-]S(=O)(=O)N(C)C)=CNC2=CC=C1	REAL250004747990	0	36	-1.0	-52.76	309.80	1.51	-51.25
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004747991	0	29	-1.0	-48.15	278.88	-0.08	-48.23
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004747992	0	31	-1.0	-52.04	284.28	-1.13	-53.17
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC(=O)N2	REAL250004747993	0	32	-1.0	-54.56	288.28	-1.04	-55.60
COC(C)(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004747994	0	36	-1.0	-50.60	302.47	0.38	-50.22
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=C1F	REAL250004747995	0	29	-1.0	-45.83	266.21	1.15	-44.68
COC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C)=NN1C	REAL250004747996	0	33	-1.0	-53.42	299.94	-2.58	-56.00
CN(C)S(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004747997	0	34	-1.0	-53.58	293.64	-1.13	-54.71
CN(C)S(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004747998	0	29	-1.0	-53.63	268.46	0.65	-52.98
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(Cl)=C1	REAL250004747999	0	30	-1.0	-49.04	281.51	0.29	-48.75
CN(C)S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004748000	0	31	-1.0	-47.55	273.72	0.04	-47.51
COC(=O)N[C@H](C(=O)[N-]S(=O)(=O)N(C)C)C(C)C	REAL250004748001	0	36	-1.0	-43.58	303.14	-2.54	-46.12
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1C	REAL250004748002	0	36	-1.0	-49.63	310.08	1.49	-48.14
CN(C)S(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004748003	0	34	-1.0	-48.62	289.95	-0.45	-49.07
CN(C)S(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C2C1	REAL250004748004	0	39	-1.0	-49.39	320.87	3.41	-45.98
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)OC=N1	REAL250004748005	0	32	-1.0	-55.45	293.31	-1.37	-56.82
CN(C)S(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004748006	0	31	-1.0	-60.08	287.02	-3.62	-63.70
CN(C)S(=O)(=O)[N-]C(=O)CC1CCCC2=CC=CC=C21	REAL250004748007	0	39	-1.0	-47.50	315.42	3.32	-44.18
CSC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004748008	0	27	-1.0	-48.34	265.42	-0.49	-48.83
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748009	0	35	-1.0	-46.62	298.91	2.36	-44.26
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N(C)C1=O	REAL250004748010	0	32	-1.0	-52.48	287.28	-1.03	-53.51
COC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004748011	0	28	-1.0	-43.11	261.53	-4.87	-47.98
CN(C)S(=O)(=O)[N-]C(=O)CCCN1C=CC=CC1=O	REAL250004748012	0	35	-1.0	-57.93	308.60	0.92	-57.01
CN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004748013	0	28	-1.0	-43.66	260.63	1.73	-41.93
CNC(=O)C1(C(=O)[N-]S(=O)(=O)N(C)C)CCC1	REAL250004748014	0	33	-1.0	-45.78	281.75	-1.92	-47.70
CC1CCCCC1OCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748015	0	39	-1.0	-50.32	316.18	1.81	-48.51
CC(C)NC(=O)CCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748016	0	38	-1.0	-56.65	325.21	-1.20	-57.85
CN(C)S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004748017	0	33	-1.0	-45.26	272.87	-1.06	-46.32
CCC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748018	0	38	-1.0	-50.79	318.65	2.92	-47.87
CCCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748019	0	44	-1.0	-47.71	341.76	4.06	-43.65
COC(=O)NC(C(=O)[N-]S(=O)(=O)N(C)C)C(C)C	REAL250004748020	0	36	-1.0	-42.58	300.37	-2.23	-44.81
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004748021	0	28	-1.0	-47.86	267.70	-1.13	-48.99
CC(C)C(C(=O)[N-]S(=O)(=O)N(C)C)N1CCCC1=O	REAL250004748022	0	39	-1.0	-59.44	317.09	2.42	-57.02
CCCN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004748023	0	40	-1.0	-52.76	334.68	2.54	-50.22
CC1=NN=C2C=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CN12	REAL250004748024	0	31	-1.0	-43.91	282.45	1.56	-42.35
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1F	REAL250004748025	0	32	-1.0	-47.85	283.96	1.58	-46.27
CN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004748026	0	31	-1.0	-56.28	276.32	0.80	-55.48
CCC(=O)N1CCCCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748027	0	39	-1.0	-65.23	314.41	1.39	-63.84
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748028	0	35	-1.0	-56.14	303.73	-1.96	-58.10
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C)=C1	REAL250004748029	0	33	-1.0	-48.71	285.05	0.43	-48.28
CN(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004748030	0	34	-1.0	-46.85	303.63	1.67	-45.18
CN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004748031	0	30	-1.0	-49.33	267.78	1.56	-47.77
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1Cl	REAL250004748032	0	32	-1.0	-49.29	304.39	-0.18	-49.47
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N(C)C)N=CO1	REAL250004748033	0	31	-1.0	-52.42	276.32	-2.90	-55.32
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)N1	REAL250004748034	0	34	-1.0	-50.04	303.30	1.64	-48.40
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748035	0	35	-1.0	-48.43	306.36	0.15	-48.28
CC(CC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC(F)=C1	REAL250004748036	0	35	-1.0	-45.88	303.14	2.35	-43.53
CCC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748037	0	44	-1.0	-46.19	336.36	3.81	-42.38
CC1=NC(CCC(=O)[N-]S(=O)(=O)N(C)C)=CS1	REAL250004748038	0	31	-1.0	-48.31	289.65	-0.43	-48.74
CC(=CC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1C	REAL250004748039	0	36	-1.0	-48.04	309.44	2.91	-45.13
CN(C)S(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004748040	0	34	-1.0	-49.80	289.56	-1.33	-51.13
CCCCC(CC)CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748041	0	40	-1.0	-46.49	318.61	2.29	-44.20
CN(C)S(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004748042	0	36	-1.0	-46.76	303.42	2.80	-43.96
CC1CCCC(OCC(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004748043	0	39	-1.0	-50.11	317.20	1.78	-48.33
CC1=CC=CC=C1C(C)CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748044	0	38	-1.0	-45.82	313.42	2.87	-42.95
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CCC1	REAL250004748045	0	37	-1.0	-58.47	315.38	3.29	-55.18
CN(C)S(=O)(=O)[N-]C(=O)C1CSC2=CC=CC=C21	REAL250004748046	0	31	-1.0	-48.41	284.65	1.82	-46.59
CN(C)S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004748047	0	30	-1.0	-44.39	262.70	0.40	-43.99
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748048	0	32	-1.0	-56.57	283.45	-0.53	-57.10
CC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748049	0	41	-1.0	-48.36	319.79	2.63	-45.73
CC1CCC(CC(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004748050	0	38	-1.0	-46.39	301.81	1.98	-44.41
CC1=NOC(COCC(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748051	0	31	-1.0	-52.30	287.95	-2.95	-55.25
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748052	0	38	-1.0	-47.20	304.51	1.93	-45.27
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748053	0	41	-1.0	-47.02	319.50	3.34	-43.68
CN(C)S(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004748054	0	36	-1.0	-47.56	297.90	-0.03	-47.59
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748055	0	39	-1.0	-49.11	322.25	2.01	-47.10
CC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748056	0	39	-1.0	-49.79	314.97	1.67	-48.12
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748057	0	33	-1.0	-43.62	287.35	-0.28	-43.90
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(OCC#N)C=C1	REAL250004748058	0	34	-1.0	-49.50	311.88	1.09	-48.41
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748059	0	43	-1.0	-46.86	343.36	3.24	-43.62
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748060	0	36	-1.0	-50.29	302.11	1.15	-49.14
COC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004748061	0	36	-1.0	-48.41	308.41	0.86	-47.55
CC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C(C)C)=N1	REAL250004748062	0	36	-1.0	-44.40	307.51	0.50	-43.90
COC1=C(C(=O)[N-]S(=O)(=O)N(C)C)SC(C)=C1	REAL250004748063	0	30	-1.0	-58.15	280.83	0.49	-57.66
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748064	0	33	-1.0	-61.47	296.06	-1.27	-62.74
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CC1	REAL250004748065	0	33	-1.0	-45.94	289.53	2.92	-43.02
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)N=NN1CC	REAL250004748066	0	34	-1.0	-53.12	298.84	-1.27	-54.39
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC(Cl)=CS1	REAL250004748067	0	29	-1.0	-43.58	290.51	1.44	-42.14
CN(C)S(=O)(=O)[N-]C(=O)CC1=CNC2=CC=C(F)C=C12	REAL250004748068	0	33	-1.0	-52.40	299.55	1.21	-51.19
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC(F)=C1	REAL250004748069	0	32	-1.0	-44.69	284.47	1.69	-43.00
CN(C)S(=O)(=O)[N-]C(=O)CC1OCCC2=CC=CC=C21	REAL250004748070	0	37	-1.0	-51.66	310.42	1.98	-49.68
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=N2)=N1	REAL250004748071	0	32	-1.0	-52.11	296.16	0.82	-51.29
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CS1	REAL250004748072	0	29	-1.0	-46.77	270.88	0.76	-46.01
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CC1	REAL250004748073	0	33	-1.0	-52.95	298.13	2.39	-50.56
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004748074	0	26	-1.0	-50.32	258.32	-0.31	-50.63
CC(CC1=CC=CC=C1F)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748075	0	35	-1.0	-50.05	306.46	2.37	-47.68
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748076	0	35	-1.0	-48.53	300.23	2.23	-46.30
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CSC=C1	REAL250004748077	0	29	-1.0	-46.66	270.71	0.55	-46.11
CN(C)S(=O)(=O)[N-]C(=O)C1=COC(C2=CC=CC=C2)=N1	REAL250004748078	0	32	-1.0	-52.27	298.03	-1.28	-53.55
CC(C)CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004748079	0	41	-1.0	-48.53	337.20	3.51	-45.02
CSC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004748080	0	33	-1.0	-47.79	300.53	2.16	-45.63
CCOC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=N1	REAL250004748081	0	32	-1.0	-47.88	288.84	-1.91	-49.79
CC(C)C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748082	0	41	-1.0	-51.85	336.01	3.42	-48.43
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CC=N2)=C1	REAL250004748083	0	32	-1.0	-53.60	295.50	0.95	-52.65
CN(C)S(=O)(=O)[N-]C(=O)C1CC2COCC(C1)C2=O	REAL250004748084	0	36	-1.0	-45.85	290.95	0.05	-45.80
CCCCSCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748085	0	35	-1.0	-43.91	311.91	1.72	-42.19
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=CC=C1	REAL250004748086	0	38	-1.0	-47.61	315.71	2.60	-45.01
CN(C)S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004748087	0	36	-1.0	-47.64	298.24	2.00	-45.64
CSCCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748088	0	32	-1.0	-45.09	289.72	0.84	-44.25
CC1=NOC(C)=C1CC(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748089	0	37	-1.0	-44.78	311.82	0.87	-43.91
CN(C)S(=O)(=O)[N-]C(=O)CCN1C=C([N+](=O)[O-])C=N1	REAL250004748090	0	31	-1.0	-42.50	294.53	-0.25	-42.75
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004748091	0	33	-1.0	-60.36	291.04	2.19	-58.17
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748092	0	38	-1.0	-56.80	326.81	-1.28	-58.08
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748093	0	28	-1.0	-57.14	273.32	-0.24	-57.38
CN(C)S(=O)(=O)[N-]C(=O)C1=CNC(Br)=C1	REAL250004748094	0	24	-1.0	-48.64	247.10	-1.25	-49.89
CC1=NC(C(=O)[N-]S(=O)(=O)N(C)C)=C2C=CC=CN12	REAL250004748095	0	32	-1.0	-66.15	287.60	1.40	-64.75
CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C(C)C)=N1	REAL250004748096	0	38	-1.0	-51.46	324.29	0.95	-50.51
CN(C)S(=O)(=O)[N-]C(=O)CCCOC1=CC=CN=C1	REAL250004748097	0	35	-1.0	-48.98	308.97	-0.39	-49.37
CCC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004748098	0	41	-1.0	-46.07	339.63	3.73	-42.34
CCC(CC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=C(C)C=C1	REAL250004748099	0	41	-1.0	-46.25	338.59	3.61	-42.64
CC1=C2NC=C(CC(=O)[N-]S(=O)(=O)N(C)C)C2=CC=C1	REAL250004748100	0	36	-1.0	-52.84	315.86	1.70	-51.14
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004748101	0	29	-1.0	-56.84	266.47	0.14	-56.70
CC(C)CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)N=N1	REAL250004748102	0	37	-1.0	-50.50	321.12	-0.46	-50.96
CCCCCCCCOCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748103	0	44	-1.0	-48.29	365.45	3.11	-45.18
CN(C)S(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004748104	0	38	-1.0	-48.49	286.25	1.44	-47.05
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748105	0	29	-1.0	-47.79	268.16	1.15	-46.64
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC(Cl)=C1	REAL250004748106	0	32	-1.0	-44.98	295.54	2.08	-42.90
CC1CCC(CCC(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004748107	0	36	-1.0	-47.73	301.33	-0.11	-47.84
CCCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748108	0	46	-1.0	-48.28	357.72	3.37	-44.91
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=C(F)C=C1F	REAL250004748109	0	32	-1.0	-43.43	290.35	1.65	-41.78
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=C(F)C(F)=C1	REAL250004748110	0	32	-1.0	-46.89	291.61	1.69	-45.20
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004748111	0	31	-1.0	-47.03	289.81	-0.18	-47.21
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC2CCC2)C=C1	REAL250004748112	0	37	-1.0	-49.25	318.23	2.02	-47.23
CCCCCCC(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748113	0	40	-1.0	-46.14	325.80	2.50	-43.64
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004748114	0	28	-1.0	-48.10	271.18	-0.11	-48.21
CN(C)S(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004748115	0	36	-1.0	-46.98	296.04	-0.41	-47.39
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004748116	0	32	-1.0	-50.79	284.76	1.03	-49.76
CCOC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748117	0	33	-1.0	-52.02	296.01	2.10	-49.92
CN(C)S(=O)(=O)[N-]C(=O)C1CC12CCC1=CC=CC=C12	REAL250004748118	0	37	-1.0	-49.34	316.06	3.38	-45.96
CN(C)S(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004748119	0	38	-1.0	-45.70	309.24	2.28	-43.42
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004748120	0	33	-1.0	-57.81	293.77	0.08	-57.73
CCCCCC(C)CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748121	0	40	-1.0	-45.16	322.08	2.46	-42.70
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(F)=C1	REAL250004748122	0	29	-1.0	-54.47	265.58	1.21	-53.26
CC(C)C(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004748123	0	38	-1.0	-47.78	314.18	3.35	-44.43
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1F	REAL250004748124	0	29	-1.0	-47.09	273.77	1.14	-45.95
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004748125	0	24	-1.0	-43.11	252.41	-0.04	-43.15
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)OC1=CC=CC=C1	REAL250004748126	0	36	-1.0	-48.80	298.35	1.85	-46.95
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(N)=O)N=N1	REAL250004748127	0	29	-1.0	-62.22	276.02	-6.31	-68.53
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004748128	0	32	-1.0	-50.22	295.82	1.28	-48.94
C=CCOCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748129	0	33	-1.0	-47.75	291.82	-0.57	-48.32
CN(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004748130	0	39	-1.0	-48.83	316.70	2.67	-46.16
CC(C)CC(=O)NCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748131	0	38	-1.0	-52.40	322.04	-1.50	-53.90
CC(CSC(F)(F)F)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748132	0	29	-1.0	-40.79	284.83	0.47	-40.32
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004748133	0	31	-1.0	-54.03	275.39	0.94	-53.09
CN(C)S(=O)(=O)[N-]C(=O)CC1(CS(C)(=O)=O)CC1	REAL250004748134	0	35	-1.0	-49.75	311.27	-2.35	-52.10
CC1=NC(CCCC(=O)[N-]S(=O)(=O)N(C)C)=CS1	REAL250004748135	0	34	-1.0	-51.67	311.05	0.34	-51.33
CN(C)S(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004748136	0	38	-1.0	-46.91	294.29	1.67	-45.24
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=C(Cl)S1	REAL250004748137	0	29	-1.0	-44.65	287.93	1.38	-43.27
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CN(C)N=C1	REAL250004748138	0	32	-1.0	-51.43	283.66	-0.63	-52.06
CCC1=CC=C(C(C)(C)C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004748139	0	41	-1.0	-48.71	336.65	3.45	-45.26
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=C2)N=C1	REAL250004748140	0	33	-1.0	-45.81	297.67	2.51	-43.30
CN(C)S(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004748141	0	36	-1.0	-45.72	295.24	-0.36	-46.08
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004748142	0	31	-1.0	-46.82	283.99	-0.41	-47.23
CN(C)S(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004748143	0	37	-1.0	-44.63	310.52	-1.63	-46.26
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC2=CC=CC=C2O1	REAL250004748144	0	35	-1.0	-53.47	309.90	2.68	-50.79
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=NC2=CC=CC=C21	REAL250004748145	0	34	-1.0	-49.11	292.52	1.45	-47.66
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C(F)C=C1F	REAL250004748146	0	29	-1.0	-48.17	270.85	1.23	-46.94
COC(=O)C1CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004748147	0	38	-1.0	-48.28	313.01	1.02	-47.26
CC1=NOC(C(F)F)=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748148	0	28	-1.0	-48.91	273.92	-0.54	-49.45
CN(C)S(=O)(=O)[N-]C(=O)C1=C(Br)C=CO1	REAL250004748149	0	23	-1.0	-48.57	240.69	-1.05	-49.62
CN(C)S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004748150	0	33	-1.0	-45.57	278.68	-1.13	-46.70
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004748151	0	24	-1.0	-46.73	251.74	-0.24	-46.97
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748152	0	35	-1.0	-46.39	300.75	0.46	-45.93
CC(C)C1=NN=C(CCC(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004748153	0	36	-1.0	-46.23	317.71	-3.87	-50.10
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=NN1C	REAL250004748154	0	35	-1.0	-57.23	302.88	-0.17	-57.40
COC1=CSC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748155	0	27	-1.0	-48.96	261.21	-1.29	-50.25
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(SCC#N)=C1	REAL250004748156	0	31	-1.0	-56.73	300.62	2.05	-54.68
CC(C)CCCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748157	0	40	-1.0	-45.80	326.95	2.45	-43.35
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004748158	0	32	-1.0	-46.70	285.97	0.78	-45.92
CC1=CC=C(CCCC(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004748159	0	35	-1.0	-47.63	317.73	2.48	-45.15
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748160	0	29	-1.0	-51.38	267.65	-2.93	-54.31
CN(C)S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004748161	0	31	-1.0	-51.32	271.99	-2.13	-53.45
CN(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCC2=NN1C	REAL250004748162	0	36	-1.0	-48.51	299.80	1.01	-47.50
COCCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCC1	REAL250004748163	0	36	-1.0	-49.06	298.78	-0.56	-49.62
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004748164	0	38	-1.0	-50.34	318.95	2.98	-47.36
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004748165	0	26	-1.0	-52.66	260.26	1.02	-51.64
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)S1	REAL250004748166	0	35	-1.0	-50.57	311.95	1.96	-48.61
CCC1=NOC(CC)=C1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748167	0	37	-1.0	-47.30	320.92	1.33	-45.97
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004748168	0	29	-1.0	-46.28	274.59	1.11	-45.17
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004748169	0	29	-1.0	-44.19	275.44	1.12	-43.07
CN(C)S(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004748170	0	29	-1.0	-50.95	272.60	1.10	-49.85
CN(C)S(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004748171	0	36	-1.0	-49.50	314.33	3.34	-46.16
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004748172	0	29	-1.0	-50.28	273.65	1.13	-49.15
CC(C)CC(C)OCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748173	0	41	-1.0	-44.49	337.26	0.98	-43.51
CN(C)S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004748174	0	33	-1.0	-49.76	275.26	0.03	-49.73
CCN(CC)C(=O)CCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748175	0	38	-1.0	-47.48	321.14	0.25	-47.23
COC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=C1F	REAL250004748176	0	30	-1.0	-45.76	275.31	-0.18	-45.94
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748177	0	29	-1.0	-47.50	277.76	1.62	-45.88
CN(C)S(=O)(=O)[N-]C(=O)CCSC1=CC=CC=N1	REAL250004748178	0	32	-1.0	-50.65	300.18	0.72	-49.93
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C2CCCC2)C=C1	REAL250004748179	0	36	-1.0	-55.62	306.21	0.75	-54.87
CC(C)CC1(C(=O)[N-]S(=O)(=O)N(C)C)CCCC1	REAL250004748180	0	41	-1.0	-48.70	314.22	2.22	-46.48
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C2OCCC2=C1	REAL250004748181	0	37	-1.0	-46.74	319.29	1.68	-45.06
CCCCCC(C(=O)[N-]S(=O)(=O)N(C)C)C(C)C	REAL250004748182	0	43	-1.0	-46.82	337.42	3.24	-43.58
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCCC1	REAL250004748183	0	36	-1.0	-46.80	302.91	1.59	-45.21
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748184	0	32	-1.0	-46.50	280.27	0.20	-46.30
CCOCCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCCC1	REAL250004748185	0	42	-1.0	-47.68	334.24	1.75	-45.93
CN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004748186	0	38	-1.0	-47.18	297.28	1.54	-45.64
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748187	0	32	-1.0	-49.79	274.19	1.87	-47.92
CCC(CC)N1N=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748188	0	38	-1.0	-47.16	318.80	1.71	-45.45
CN(C)S(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CCC1	REAL250004748189	0	39	-1.0	-51.46	323.70	3.38	-48.08
CC1=NOC(CCC(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748190	0	30	-1.0	-43.41	274.97	-2.56	-45.97
CC(C)OC1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748191	0	35	-1.0	-46.24	304.85	-0.53	-46.77
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004748192	0	29	-1.0	-45.35	278.97	-0.82	-46.17
CC1=CC(F)=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1F	REAL250004748193	0	29	-1.0	-50.13	271.58	1.20	-48.93
CCC(CC)N1C=CC(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748194	0	38	-1.0	-56.61	322.05	0.98	-55.63
CC(C)OC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=N1	REAL250004748195	0	35	-1.0	-48.19	308.94	-0.98	-49.17
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748196	0	32	-1.0	-49.06	295.07	-3.18	-52.24
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748197	0	34	-1.0	-54.71	295.57	0.38	-54.33
CCCN1N=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1C	REAL250004748198	0	38	-1.0	-51.62	327.27	0.77	-50.85
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=C1Cl	REAL250004748199	0	29	-1.0	-45.78	274.19	1.60	-44.18
CN(C)S(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004748200	0	33	-1.0	-45.34	296.32	-1.13	-46.47
CN(C)S(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004748201	0	33	-1.0	-44.63	281.70	1.00	-43.63
CCC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748202	0	42	-1.0	-49.67	339.83	2.58	-47.09
CCOC(CC(=O)[N-]S(=O)(=O)N(C)C)C(C)C	REAL250004748203	0	38	-1.0	-48.40	311.10	0.82	-47.58
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748204	0	31	-1.0	-43.84	273.76	-0.62	-44.46
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004748205	0	29	-1.0	-48.70	275.63	1.86	-46.84
CC(OC1CCCCCC1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748206	0	42	-1.0	-49.32	325.99	2.05	-47.27
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004748207	0	30	-1.0	-50.30	283.20	1.65	-48.65
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004748208	0	26	-1.0	-43.31	262.66	1.03	-42.28
CCC1CCC(C(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004748209	0	33	-1.0	-51.21	279.37	0.25	-50.96
CC(C)CC1(C(=O)[N-]S(=O)(=O)N(C)C)CCC1	REAL250004748210	0	38	-1.0	-49.00	297.89	2.04	-46.96
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1F	REAL250004748211	0	29	-1.0	-55.43	264.45	1.17	-54.26
CC1=NN(C)C(C)=C1OCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748212	0	36	-1.0	-51.61	317.99	-0.05	-51.66
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748213	0	31	-1.0	-53.36	269.47	-0.07	-53.43
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748214	0	33	-1.0	-47.13	296.21	0.07	-47.06
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=NN1CC(C)C	REAL250004748215	0	38	-1.0	-49.86	322.06	1.05	-48.81
CSC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=C1F	REAL250004748216	0	30	-1.0	-44.99	285.55	1.50	-43.49
CN(C)S(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004748217	0	26	-1.0	-45.77	265.43	-0.19	-45.96
CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C(C)C	REAL250004748218	0	37	-1.0	-46.46	295.36	1.93	-44.53
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC(C)=C1F	REAL250004748219	0	32	-1.0	-46.57	287.32	1.75	-44.82
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748220	0	33	-1.0	-51.69	284.22	1.78	-49.91
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748221	0	29	-1.0	-46.78	272.38	1.63	-45.15
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748222	0	32	-1.0	-54.66	285.64	-0.63	-55.29
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=C2)C=C1	REAL250004748223	0	33	-1.0	-48.62	295.39	2.86	-45.76
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748224	0	29	-1.0	-54.64	265.36	-1.62	-56.26
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004748225	0	32	-1.0	-45.31	288.58	-1.90	-47.21
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OCC2CC2)N=C1	REAL250004748226	0	36	-1.0	-44.88	320.22	-0.31	-45.19
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004748227	0	41	-1.0	-46.89	320.02	2.34	-44.55
CN(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004748228	0	33	-1.0	-54.91	289.77	-0.35	-55.26
CCCC(CCC)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748229	0	37	-1.0	-45.97	299.48	2.16	-43.81
CN(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004748230	0	38	-1.0	-45.79	289.68	1.56	-44.23
CCC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004748231	0	41	-1.0	-50.04	329.93	3.25	-46.79
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004748232	0	32	-1.0	-58.66	287.08	1.82	-56.84
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(OC2CCC2)=C1	REAL250004748233	0	36	-1.0	-48.36	315.08	-0.34	-48.70
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1CCOCC1	REAL250004748234	0	36	-1.0	-46.39	289.30	-0.62	-47.01
CN(C)S(=O)(=O)[N-]C(=O)CN(C)CC1=CC=CC=C1	REAL250004748235	0	37	-1.0	-47.14	312.70	0.13	-47.01
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=N2)C=C1	REAL250004748236	0	32	-1.0	-51.82	292.98	0.30	-51.52
C=CC(CC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004748237	0	36	-1.0	-45.49	311.30	2.88	-42.61
CN(C)S(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004748238	0	28	-1.0	-46.92	265.71	0.10	-46.82
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004748239	0	32	-1.0	-46.42	286.87	0.71	-45.71
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004748240	0	38	-1.0	-48.32	312.32	0.58	-47.74
CCN(CC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004748241	0	37	-1.0	-48.42	314.62	2.21	-46.21
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C=N1	REAL250004748242	0	32	-1.0	-60.84	295.03	1.94	-58.90
CC1=CN2C(C(=O)[N-]S(=O)(=O)N(C)C)=CN=C2C=C1	REAL250004748243	0	32	-1.0	-54.28	284.55	1.72	-52.56
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)F	REAL250004748244	0	29	-1.0	-55.45	273.88	-1.03	-56.48
COCCC1(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004748245	0	33	-1.0	-49.00	286.96	-0.74	-49.74
CCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)N=N1	REAL250004748246	0	31	-1.0	-50.89	282.05	-1.75	-52.64
CN(C)S(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004748247	0	34	-1.0	-52.36	288.87	2.05	-50.31
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748248	0	29	-1.0	-44.58	262.77	1.15	-43.43
CC(C)OC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748249	0	35	-1.0	-51.74	309.64	-1.09	-52.83
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC2=C1C=CS2	REAL250004748250	0	33	-1.0	-47.96	288.22	2.22	-45.74
CC(C)C1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004748251	0	31	-1.0	-47.98	290.67	-0.44	-48.42
CN(C)S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004748252	0	33	-1.0	-49.83	279.18	0.21	-49.62
CCCCN1N=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1C	REAL250004748253	0	38	-1.0	-49.30	323.52	1.07	-48.23
CC1=C(CCCC(=O)[N-]S(=O)(=O)N(C)C)SC=C1	REAL250004748254	0	35	-1.0	-47.44	313.57	2.27	-45.17
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004748255	0	27	-1.0	-45.37	260.68	-4.81	-50.18
CC1=C2NC(C(=O)[N-]S(=O)(=O)N(C)C)=CC2=CC=C1	REAL250004748256	0	33	-1.0	-49.03	294.10	0.82	-48.21
CCC(=O)N1CCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004748257	0	36	-1.0	-52.51	306.03	-0.57	-53.08
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C#N)=C2)CC1	REAL250004748258	0	34	-1.0	-49.87	304.72	3.21	-46.66
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004748259	0	34	-1.0	-47.88	295.43	0.45	-47.43
CC1=C(C2CC2C(=O)[N-]S(=O)(=O)N(C)C)SC=C1	REAL250004748260	0	33	-1.0	-47.52	301.68	2.14	-45.38
CN(C)S(=O)(=O)[N-]C(=O)CSCC1=CSC=N1	REAL250004748261	0	29	-1.0	-50.10	290.21	-0.57	-50.67
CN(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CC1	REAL250004748262	0	41	-1.0	-47.11	316.54	2.17	-44.94
CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748263	0	29	-1.0	-44.41	272.34	1.65	-42.76
CN(C)S(=O)(=O)[N-]C(=O)CSCC1=CSC=N1	REAL250004748264	0	29	-1.0	-50.10	290.21	-0.57	-50.67
CC(CCC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004748265	0	38	-1.0	-47.65	319.08	2.98	-44.67
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004748266	0	29	-1.0	-61.02	270.91	-1.53	-62.55
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(F)=C1	REAL250004748267	0	34	-1.0	-55.98	295.09	0.93	-55.05
CCOC(=O)NCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748268	0	36	-1.0	-47.03	317.71	-2.53	-49.56
CN(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1(C)C	REAL250004748269	0	41	-1.0	-47.02	307.70	1.99	-45.03
CN(C)S(=O)(=O)[N-]C(=O)CC1CSCCS1	REAL250004748270	0	31	-1.0	-47.20	284.37	0.92	-46.28
CN(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004748271	0	33	-1.0	-51.64	283.05	-0.24	-51.88
CC1=NC(C(=O)[N-]S(=O)(=O)N(C)C)=C(C)S1	REAL250004748272	0	28	-1.0	-52.88	263.46	-1.18	-54.06
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)SC=N1	REAL250004748273	0	28	-1.0	-47.37	264.26	-1.16	-48.53
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1F	REAL250004748274	0	32	-1.0	-45.52	295.23	1.96	-43.56
CCCC1CC(C(=O)[N-]S(=O)(=O)N(C)C)CCO1	REAL250004748275	0	39	-1.0	-46.87	312.59	0.45	-46.42
CN(C)S(=O)(=O)[N-]C(=O)CCCC1=CSC=C1	REAL250004748276	0	32	-1.0	-46.82	294.78	1.55	-45.27
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748277	0	31	-1.0	-60.78	281.59	0.82	-59.96
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004748278	0	31	-1.0	-49.29	280.10	0.85	-48.44
CCC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004748279	0	34	-1.0	-51.00	302.56	1.73	-49.27
CC(=O)CCCCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748280	0	39	-1.0	-49.74	332.68	1.86	-47.88
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(F)=C1	REAL250004748281	0	31	-1.0	-51.47	286.87	1.01	-50.46
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748282	0	32	-1.0	-49.16	284.65	0.31	-48.85
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004748283	0	28	-1.0	-62.95	267.17	-0.28	-63.23
COC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004748284	0	30	-1.0	-44.24	286.79	-2.73	-46.97
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004748285	0	32	-1.0	-47.61	284.56	0.70	-46.91
CO[C@@H](C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004748286	0	33	-1.0	-50.76	293.28	1.28	-49.48
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(Cl)=C1C	REAL250004748287	0	32	-1.0	-51.57	286.97	2.13	-49.44
CN(C)S(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004748288	0	36	-1.0	-50.14	313.39	2.96	-47.18
CN(C)S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004748289	0	30	-1.0	-49.84	264.82	0.35	-49.49
CC(=O)N[C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748290	0	38	-1.0	-44.15	309.82	-1.55	-45.70
CC1=NC2=CC=CC=C2C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748291	0	34	-1.0	-50.18	297.33	1.42	-48.76
CCC(C)CCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748292	0	40	-1.0	-45.79	323.68	2.33	-43.46
CN(C)S(=O)(=O)[N-]C(=O)CN(C)C1CCSC1	REAL250004748293	0	35	-1.0	-44.78	295.64	-1.13	-45.91
CN(C)S(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004748293	1	36	0.0	-41.97	297.64	0.98	-40.99
CN(C)S(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004748293	1	36	0.0	-40.60	298.26	1.04	-39.56
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748294	0	32	-1.0	-47.19	292.44	0.77	-46.42
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)N(C)C)C(C)=C1	REAL250004748295	0	38	-1.0	-49.02	318.22	2.69	-46.33
CC(CCCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748296	0	41	-1.0	-46.84	343.53	3.93	-42.91
COCCCOCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748297	0	33	-1.0	-49.62	290.88	-1.68	-51.30
CCCCCC(CC)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748298	0	40	-1.0	-47.06	322.55	2.42	-44.64
CC1=CC=C(CC(C)C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004748299	0	38	-1.0	-46.56	320.32	3.03	-43.53
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004748300	0	25	-1.0	-50.65	252.30	-1.02	-51.67
COC(=O)C1CCC(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004748301	0	38	-1.0	-47.10	318.81	1.24	-45.86
CCN(C)C(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004748302	0	40	-1.0	-49.97	331.61	0.87	-49.10
CC[N@H+](C)C(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004748302	1	41	0.0	-39.07	324.88	2.65	-36.42
CC[N@@H+](C)C(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004748302	1	41	0.0	-38.74	324.21	2.74	-36.00
CC1CC(C(=O)[N-]S(=O)(=O)N(C)C)CCC1=O	REAL250004748303	0	34	-1.0	-46.47	283.85	0.13	-46.34
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C2NC=CC2=C1	REAL250004748304	0	36	-1.0	-49.89	313.91	1.94	-47.95
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004748305	0	26	-1.0	-49.69	255.94	-1.65	-51.34
C=CCCOCCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748306	0	39	-1.0	-45.39	334.82	1.00	-44.39
CCC(C)N1N=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1C	REAL250004748307	0	38	-1.0	-58.00	322.38	0.83	-57.17
CN(C)S(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004748308	0	32	-1.0	-46.01	289.88	1.85	-44.16
COCCCC(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748309	0	35	-1.0	-45.79	295.80	-0.81	-46.60
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CC2=C[NH+]=CN21	REAL250004748310	0	33	0.0	-61.11	290.62	2.44	-58.67
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CC2=CN=CN21	REAL250004748310	1	32	-1.0	-45.67	280.42	2.20	-43.47
CN(C)S(=O)(=O)[N-]C(=O)CSC1=NN=NN1C	REAL250004748311	0	28	-1.0	-43.80	275.94	-2.40	-46.20
CN(C)S(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C21	REAL250004748312	0	35	-1.0	-48.90	300.00	0.52	-48.38
CN(C)S(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004748313	0	34	-1.0	-48.60	292.71	1.28	-47.32
CN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1C(F)(F)F	REAL250004748314	0	28	-1.0	-54.77	264.92	-0.36	-55.13
CSC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=N1	REAL250004748315	0	29	-1.0	-47.42	278.25	-0.17	-47.59
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1CC	REAL250004748316	0	38	-1.0	-51.73	316.49	3.02	-48.71
CC1=CC(CCC(=O)[N-]S(=O)(=O)N(C)C)=CC(C)=C1	REAL250004748317	0	38	-1.0	-46.81	326.22	3.17	-43.64
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C2C=NN(C)C2=N1	REAL250004748318	0	34	-1.0	-48.84	303.90	0.06	-48.78
CCCC(CCC)CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748319	0	40	-1.0	-46.41	319.72	2.25	-44.16
CN(C)S(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004748320	0	28	-1.0	-46.15	263.02	-0.01	-46.16
CCCC(=CC(=O)[N-]S(=O)(=O)N(C)C)CCC	REAL250004748321	0	38	-1.0	-47.35	312.88	2.46	-44.89
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004748322	0	30	-1.0	-52.48	274.81	-1.05	-53.53
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748323	0	34	-1.0	-47.86	285.70	0.20	-47.66
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=S=NC2=C1	REAL250004748324	0	27	-1.0	-47.50	263.75	-1.21	-48.71
CN(C)S(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004748325	0	31	-1.0	-45.42	272.83	0.78	-44.64
CSC(C)CCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748326	0	32	-1.0	-47.41	284.36	0.60	-46.81
COC1=C(C)C=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1C	REAL250004748327	0	36	-1.0	-49.64	313.12	1.35	-48.29
CC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C)=N1	REAL250004748328	0	30	-1.0	-43.66	268.56	-0.98	-44.64
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C(C)N1CC1CC1	REAL250004748329	0	40	-1.0	-56.06	337.04	3.36	-52.70
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748330	0	35	-1.0	-48.50	295.99	2.07	-46.43
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC#N	REAL250004748331	0	33	-1.0	-46.08	299.32	1.88	-44.20
C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748332	0	33	-1.0	-60.94	297.73	0.63	-60.31
CN(C)S(=O)(=O)[N-]C(=O)C(CC#N)C1=CC=CC=C1	REAL250004748333	0	33	-1.0	-43.08	298.69	1.97	-41.11
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748334	0	32	-1.0	-51.04	283.64	-0.55	-51.59
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=NN1C(C)C	REAL250004748335	0	35	-1.0	-50.24	301.93	0.18	-50.06
CC1=CC(C=CC(=O)[N-]S(=O)(=O)N(C)C)=CC(C)=C1	REAL250004748336	0	36	-1.0	-49.34	313.88	2.92	-46.42
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748337	0	33	-1.0	-56.78	292.02	-1.64	-58.42
COC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=C1Cl	REAL250004748338	0	30	-1.0	-45.89	285.11	0.30	-45.59
CCC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748339	0	32	-1.0	-49.52	303.33	-0.28	-49.80
CN(C)S(=O)(=O)[N-]C(=O)C1CC1C1=CC=C(C#N)C=C1	REAL250004748340	0	34	-1.0	-47.80	310.73	2.79	-45.01
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004748341	0	31	-1.0	-46.05	278.20	0.07	-45.98
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004748342	0	31	-1.0	-50.58	275.29	0.80	-49.78
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC2=CC=CN=C21	REAL250004748343	0	34	-1.0	-56.81	302.01	1.56	-55.25
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004748344	0	31	-1.0	-50.23	279.88	0.87	-49.36
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748345	0	34	-1.0	-52.60	295.08	1.20	-51.40
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCOC2)=C1	REAL250004748346	0	37	-1.0	-51.12	313.90	1.09	-50.03
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1F	REAL250004748347	0	30	-1.0	-57.74	272.61	-0.12	-57.86
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C2=CC=CC=C2O1	REAL250004748348	0	35	-1.0	-55.57	312.87	2.16	-53.41
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004748349	0	38	-1.0	-47.83	297.28	1.53	-46.30
CN(C)S(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004748350	0	29	-1.0	-47.19	272.59	-1.23	-48.42
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=C(Cl)C=C1F	REAL250004748351	0	26	-1.0	-44.52	267.46	1.06	-43.46
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2C	REAL250004748352	0	32	-1.0	-63.54	292.85	0.92	-62.62
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2=COC=C2)=C1	REAL250004748353	0	33	-1.0	-52.71	298.55	2.04	-50.67
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2CCCCC2C1	REAL250004748354	0	42	-1.0	-47.83	325.86	2.93	-44.90
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004748355	0	26	-1.0	-43.79	262.19	1.02	-42.77
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004748356	0	29	-1.0	-50.54	267.62	1.81	-48.73
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004748356	1	30	0.0	-64.20	269.46	2.40	-61.80
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748357	0	30	-1.0	-43.44	271.95	-3.96	-47.40
CN(C)S(=O)(=O)[N-]C(=O)CCCSC(C)(C)C	REAL250004748358	0	38	-1.0	-47.61	325.28	2.01	-45.60
CN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C1=CC=CC=C1	REAL250004748359	0	41	-1.0	-48.61	330.83	3.18	-45.43
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004748360	0	31	-1.0	-49.66	275.76	0.81	-48.85
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004748361	0	31	-1.0	-54.43	276.27	0.96	-53.47
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004748362	0	31	-1.0	-45.57	279.00	0.04	-45.53
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CN=N2)=C1	REAL250004748363	0	32	-1.0	-61.74	292.02	0.35	-61.39
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)N(C)C)=CC2=N1	REAL250004748364	0	31	-1.0	-51.53	284.70	-0.43	-51.96
CC1=NC2=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C2C=C1	REAL250004748365	0	34	-1.0	-50.32	302.29	1.44	-48.88
C=C(C)C(CC(=O)[N-]S(=O)(=O)N(C)C)OCC	REAL250004748366	0	36	-1.0	-48.53	310.35	0.78	-47.75
CN(C)S(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004748367	0	36	-1.0	-48.91	311.40	3.09	-45.82
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=C(F)C=CC=C1F	REAL250004748368	0	32	-1.0	-51.55	286.27	1.56	-49.99
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748369	0	37	-1.0	-46.80	288.45	1.02	-45.78
CC1=C(CCC(=O)[N-]S(=O)(=O)N(C)C)C=NN1C	REAL250004748370	0	35	-1.0	-48.79	304.70	0.01	-48.78
COC1CCC(CC(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004748371	0	39	-1.0	-47.40	312.22	0.46	-46.94
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC(F)=CC=C2N=C1	REAL250004748372	0	31	-1.0	-45.43	287.31	0.91	-44.52
CC1CC(C(=O)[N-]S(=O)(=O)N(C)C)CCO1	REAL250004748373	0	33	-1.0	-47.42	276.29	-1.05	-48.47
CC1=C(C=CC(=O)[N-]S(=O)(=O)N(C)C)C=NN1C	REAL250004748374	0	33	-1.0	-52.84	293.75	-0.18	-53.02
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004748375	0	31	-1.0	-54.28	282.90	0.95	-53.33
CCC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=C(F)C=C1	REAL250004748376	0	35	-1.0	-45.30	304.90	2.31	-42.99
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(OC(F)F)=C1	REAL250004748377	0	30	-1.0	-56.25	284.72	-2.98	-59.23
CC1=C(CC(=O)[N-]S(=O)(=O)N(C)C)C2=CC=CC=C2O1	REAL250004748378	0	35	-1.0	-51.65	310.28	2.17	-49.48
CCC(C(=O)[N-]S(=O)(=O)N(C)C)C1CCC(C)CC1	REAL250004748379	0	44	-1.0	-46.95	335.47	3.66	-43.29
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004748380	0	33	-1.0	-50.48	297.87	1.34	-49.14
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)N=C1Cl	REAL250004748381	0	29	-1.0	-50.84	281.15	-1.66	-52.50
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NN=CO2)=C1	REAL250004748382	0	31	-1.0	-58.24	291.25	-3.68	-61.92
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CN=C2)=C1	REAL250004748383	0	32	-1.0	-46.52	292.97	2.14	-44.38
CCSC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=N1	REAL250004748384	0	32	-1.0	-47.62	299.74	0.69	-46.93
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=N1	REAL250004748385	0	33	-1.0	-49.52	289.86	0.27	-49.25
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004748386	0	28	-1.0	-54.20	260.18	-0.73	-54.93
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004748386	1	28	-1.0	-41.38	260.01	-0.56	-41.94
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004748387	0	27	-1.0	-43.98	254.51	-2.99	-46.97
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004748388	0	32	-1.0	-49.84	293.64	1.53	-48.31
COC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748389	0	31	-1.0	-48.24	289.54	-0.70	-48.94
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCC2)N=C1	REAL250004748390	0	37	-1.0	-47.73	314.09	0.33	-47.40
CN(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CN=C1	REAL250004748391	0	33	-1.0	-47.35	298.53	-0.09	-47.44
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)N=C1	REAL250004748392	0	33	-1.0	-55.43	286.99	-1.07	-56.50
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C)N=C1C	REAL250004748393	0	33	-1.0	-51.39	285.33	-1.54	-52.93
CN(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=C1	REAL250004748394	0	29	-1.0	-54.78	274.00	1.81	-52.97
CCC1CCCCC1OCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748395	0	42	-1.0	-49.39	336.30	2.37	-47.02
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004748396	0	35	-1.0	-47.12	304.89	2.48	-44.64
COC(=O)C1(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004748397	0	29	-1.0	-46.53	264.95	-0.23	-46.76
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)OC(C2CC2)=N1	REAL250004748398	0	32	-1.0	-48.85	288.18	-2.01	-50.86
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748399	0	40	-1.0	-47.01	317.39	1.81	-45.20
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004748400	0	31	-1.0	-46.35	282.65	-0.97	-47.32
CN(C)S(=O)(=O)[N-]C(=O)CC1CCOC(C)(C)C1	REAL250004748401	0	39	-1.0	-45.79	307.55	0.08	-45.71
CC(C)C(C(=O)[N-]S(=O)(=O)N(C)C)[NH+]1CCCCC1	REAL250004748402	0	44	0.0	-37.28	326.51	2.24	-35.04
CC(C)C(C(=O)[N-]S(=O)(=O)N(C)C)N1CCCCC1	REAL250004748402	1	43	-1.0	-48.45	326.72	1.09	-47.36
CC1=CC(Cl)=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1C	REAL250004748403	0	32	-1.0	-51.49	291.19	2.18	-49.31
CC(C)C1CC(CC(=O)[N-]S(=O)(=O)N(C)C)CCO1	REAL250004748404	0	42	-1.0	-44.68	323.16	0.95	-43.73
CN(C)S(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004748405	0	27	-1.0	-52.08	260.51	-4.83	-56.91
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004748406	0	34	-1.0	-48.70	298.08	1.56	-47.14
CCC1CC(CC(=O)[N-]S(=O)(=O)N(C)C)CCO1	REAL250004748407	0	39	-1.0	-45.24	314.86	0.52	-44.72
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004748408	0	29	-1.0	-56.55	266.69	-0.39	-56.94
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004748409	0	26	-1.0	-45.49	261.37	-2.24	-47.73
COC(=O)C1=NOC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748410	0	28	-1.0	-41.42	273.51	-1.64	-43.06
CCC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=NN1C	REAL250004748411	0	32	-1.0	-57.47	284.84	-0.68	-58.15
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004748412	0	29	-1.0	-51.66	271.52	-2.09	-53.75
CN(C)S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004748413	0	32	-1.0	-46.20	268.63	-4.24	-50.44
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004748414	0	29	-1.0	-51.10	271.22	-1.07	-52.17
CN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004748415	0	33	-1.0	-50.61	270.94	-1.30	-51.91
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004748416	0	38	-1.0	-47.65	298.77	1.57	-46.08
CCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004748417	0	32	-1.0	-49.14	287.05	-0.24	-49.38
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004748418	0	32	-1.0	-49.36	281.51	0.99	-48.37
C[C@H](C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004748419	0	32	-1.0	-47.72	278.90	1.57	-46.15
C[C@@H](C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004748420	0	32	-1.0	-48.22	279.62	1.53	-46.69
CCC1CC(C(=O)[N-]S(=O)(=O)N(C)C)CCO1	REAL250004748421	0	36	-1.0	-46.85	297.14	-0.22	-47.07
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004748422	0	35	-1.0	-48.98	302.40	0.56	-48.42
CC(C)OCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748423	0	35	-1.0	-47.70	299.19	-0.40	-48.10
CC1=NN(C(C)(C)C)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748424	0	38	-1.0	-50.96	321.17	0.78	-50.18
COCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C)=N1	REAL250004748425	0	36	-1.0	-48.65	316.50	-1.30	-49.95
CN(C)S(=O)(=O)[N-]C(=O)C12CC(C3=CC=CC=C3)(C1)C2	REAL250004748426	0	37	-1.0	-48.54	319.70	3.53	-45.01
CN(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004748427	0	31	-1.0	-55.41	276.65	-2.85	-58.26
CN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004748428	0	33	-1.0	-47.49	284.33	2.10	-45.39
COC1=CC=C2CCC(C(=O)[N-]S(=O)(=O)N(C)C)C2=C1	REAL250004748429	0	37	-1.0	-50.13	312.99	1.45	-48.68
COC1(CC(=O)[N-]S(=O)(=O)N(C)C)CCC1	REAL250004748430	0	33	-1.0	-49.53	275.20	-1.02	-50.55
CC1OCCCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748431	0	33	-1.0	-44.48	272.00	-1.08	-45.56
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748432	0	36	-1.0	-55.53	298.14	0.26	-55.27
CCN1C=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748433	0	31	-1.0	-62.86	288.58	0.58	-62.28
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004748434	0	36	-1.0	-50.47	306.06	3.01	-47.46
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004748435	0	23	-1.0	-45.91	247.68	-0.11	-46.02
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004748436	0	30	-1.0	-46.93	272.56	-0.13	-47.06
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2NC(=O)NC2=C1	REAL250004748437	0	33	-1.0	-47.56	297.79	-2.14	-49.70
CC1=CN2C=CN=C(C(=O)[N-]S(=O)(=O)N(C)C)C2=N1	REAL250004748438	0	31	-1.0	-64.87	283.92	-0.12	-64.99
CC(=O)NC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1C	REAL250004748439	0	36	-1.0	-51.23	308.57	0.28	-50.95
CN(C)S(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004748440	0	23	-1.0	-46.95	248.54	-0.11	-47.06
COC1CCC(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004748441	0	36	-1.0	-51.67	290.80	-0.60	-52.27
CC1C(=O)CCC(C(=O)[N-]S(=O)(=O)N(C)C)C1(C)C	REAL250004748442	0	40	-1.0	-47.00	310.61	0.80	-46.20
CCN1C=C(CC(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004748443	0	32	-1.0	-49.67	286.35	-0.31	-49.98
CC(=O)NC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748444	0	36	-1.0	-62.67	311.80	0.03	-62.64
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004748445	0	32	-1.0	-49.87	284.91	-0.53	-50.40
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC(C(N)=O)C1	REAL250004748446	0	36	-1.0	-49.42	294.09	-2.95	-52.37
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748447	0	35	-1.0	-48.06	297.73	2.19	-45.87
CN(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCCC2	REAL250004748448	0	35	-1.0	-53.11	290.37	0.82	-52.29
CC(=O)[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N(C)C)C1(C)C	REAL250004748449	0	37	-1.0	-55.91	295.47	1.22	-54.69
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748450	0	33	-1.0	-56.89	288.24	1.69	-55.20
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004748451	0	29	-1.0	-52.40	276.25	0.75	-51.65
CC1=C(C)C=C2OC(C(=O)[N-]S(=O)(=O)N(C)C)=CC2=C1	REAL250004748452	0	35	-1.0	-51.21	307.22	1.99	-49.22
CC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)N(C)C)CCC1	REAL250004748453	0	39	-1.0	-50.29	318.15	2.96	-47.33
COCCN1N=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748454	0	33	-1.0	-45.83	293.94	-1.50	-47.33
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748455	0	36	-1.0	-46.92	298.60	-0.74	-47.66
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004748456	0	38	-1.0	-47.41	303.95	1.82	-45.59
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C(C)N=C1C	REAL250004748457	0	36	-1.0	-43.85	308.89	0.40	-43.45
COCCN1C=CC(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748458	0	33	-1.0	-55.65	298.36	-1.99	-57.64
COC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=NN1C	REAL250004748459	0	30	-1.0	-54.63	267.22	-3.57	-58.20
CN(C)S(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004748460	0	28	-1.0	-39.75	269.05	0.28	-39.47
CCCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C)=N1	REAL250004748461	0	38	-1.0	-49.86	325.82	1.18	-48.68
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NN1C	REAL250004748462	0	32	-1.0	-50.02	283.57	0.84	-49.18
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748463	0	36	-1.0	-51.40	290.56	0.55	-50.85
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004748464	0	28	-1.0	-50.64	261.46	-1.71	-52.35
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)OC(CC2CC2)=N1	REAL250004748465	0	35	-1.0	-47.98	309.82	-1.29	-49.27
CCOC1CC(CC(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004748466	0	36	-1.0	-50.23	305.13	0.06	-50.17
CN(C)S(=O)(=O)[N-]C(=O)C1=NNC2=C1CCCCC2	REAL250004748467	0	36	-1.0	-56.16	294.12	-0.35	-56.51
CN(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCCC2=NN1	REAL250004748467	1	36	-1.0	-46.58	294.14	-0.37	-46.95
CC(=O)[C@@H]1C[C@H](CC(=O)[N-]S(=O)(=O)N(C)C)C1(C)C	REAL250004748468	0	40	-1.0	-47.61	324.99	1.65	-45.96
C=CCC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004748469	0	36	-1.0	-47.23	308.40	3.39	-43.84
COC1=NC=C(C=CC(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004748470	0	32	-1.0	-47.38	293.84	-3.73	-51.11
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004748471	0	32	-1.0	-45.06	283.66	-0.62	-45.68
CCOC1=NC(C(=O)[N-]S(=O)(=O)N(C)C)=CO1	REAL250004748472	0	29	-1.0	-49.75	271.66	-5.22	-54.97
CN(C)S(=O)(=O)[N-]C(=O)C1CCCCS1(=O)=O	REAL250004748473	0	32	-1.0	-61.65	282.85	-3.28	-64.93
C[C@H](OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748474	0	36	-1.0	-50.71	316.67	2.15	-48.56
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004748475	0	33	-1.0	-52.27	294.17	-0.40	-52.67
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC(Cl)=N1	REAL250004748476	0	28	-1.0	-43.22	272.41	-0.25	-43.47
CC1=C(C)C=C2C(C(=O)[N-]S(=O)(=O)N(C)C)=COC2=C1	REAL250004748477	0	35	-1.0	-54.35	306.74	1.90	-52.45
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004748478	0	32	-1.0	-48.27	279.65	1.52	-46.75
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2=NNC=N2)C=C1	REAL250004748479	0	32	-1.0	-53.51	293.82	1.38	-52.13
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2=NN=CN2)C=C1	REAL250004748479	1	32	-1.0	-54.88	293.11	1.66	-53.22
CC(NC(=O)CC(C)(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748480	0	41	-1.0	-43.34	334.71	-0.73	-44.07
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004748481	0	31	-1.0	-46.83	284.20	-3.90	-50.73
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004748482	0	27	-1.0	-43.23	275.70	1.25	-41.98
C=CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004748483	0	39	-1.0	-48.26	332.80	3.57	-44.69
CCC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CN(C)C1=O	REAL250004748484	0	35	-1.0	-45.63	306.99	0.64	-44.99
CN(C)S(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004748485	0	26	-1.0	-45.73	264.37	0.61	-45.12
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748486	0	31	-1.0	-55.02	278.57	-0.18	-55.20
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004748487	0	35	-1.0	-54.07	298.17	1.03	-53.04
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)N(C)C)CCC2=C1	REAL250004748488	0	37	-1.0	-51.51	314.98	2.77	-48.74
CCC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748489	0	39	-1.0	-49.17	326.50	3.67	-45.50
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748490	0	30	-1.0	-46.85	274.02	1.37	-45.48
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004748491	0	32	-1.0	-45.56	275.28	0.72	-44.84
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1C#N	REAL250004748492	0	30	-1.0	-48.92	280.31	1.30	-47.62
CN(C)S(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004748493	0	30	-1.0	-58.63	276.75	-1.70	-60.33
CCOCC1(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004748494	0	33	-1.0	-51.51	282.95	0.18	-51.33
CC1CC(C)C(C(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004748495	0	33	-1.0	-49.03	270.40	0.36	-48.67
CN(C)S(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004748496	0	27	-1.0	-47.89	261.71	-0.06	-47.95
CCC1CCCCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748498	0	38	-1.0	-47.33	292.05	1.64	-45.69
COC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)N(C)C)C2=C1	REAL250004748499	0	33	-1.0	-57.38	296.35	0.02	-57.36
CN(C)S(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004748500	0	33	-1.0	-50.23	288.28	2.40	-47.83
CN(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004748501	0	35	-1.0	-52.25	286.90	1.34	-50.91
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CN=N2)=C1	REAL250004748502	0	31	-1.0	-54.16	287.16	-1.46	-55.62
CN(C)S(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004748503	0	39	0.0	-55.38	313.08	1.80	-53.58
CN(C)S(=O)(=O)[N-]C(=O)C1CCN(C2CC2)CC1	REAL250004748503	1	38	-1.0	-47.04	305.41	-0.61	-47.65
CN(C)C1=CC=CC(CCC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748504	0	40	-1.0	-47.42	334.54	2.23	-45.19
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004748505	0	26	-1.0	-43.45	269.27	0.77	-42.68
CC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C2CC2)=N1	REAL250004748506	0	34	-1.0	-45.31	298.60	0.73	-44.58
CC1=CC=C2C(C(=O)[N-]S(=O)(=O)N(C)C)=CSC2=C1	REAL250004748507	0	32	-1.0	-52.93	295.24	2.38	-50.55
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748508	0	29	-1.0	-46.91	269.50	1.55	-45.36
CN(C)S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004748509	0	33	-1.0	-47.55	267.77	-1.15	-48.70
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748510	0	28	-1.0	-53.05	266.44	-1.28	-54.33
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NN(C)C=C21	REAL250004748511	0	36	-1.0	-49.32	301.94	0.67	-48.65
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C(C#N)O1	REAL250004748512	0	27	-1.0	-41.33	261.03	-0.31	-41.64
CN(C)S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004748513	0	32	-1.0	-43.71	278.34	0.90	-42.81
CN(C)S(=O)(=O)[N-]C(=O)CC1CC(C2=CC=CC=C2)C1	REAL250004748514	0	39	-1.0	-47.06	326.73	3.62	-43.44
CN(C)S(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004748515	0	39	-1.0	-46.47	316.72	0.40	-46.07
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004748516	0	36	-1.0	-51.56	305.32	3.04	-48.52
CSC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748517	0	30	-1.0	-49.87	284.54	1.65	-48.22
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=C1C	REAL250004748518	0	34	-1.0	-46.58	297.09	1.57	-45.01
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004748519	0	29	-1.0	-47.00	270.24	-0.00	-47.00
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)SC(C2CC2)=N1	REAL250004748520	0	32	-1.0	-48.23	293.75	0.40	-47.83
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=CC=C12	REAL250004748521	0	32	-1.0	-48.37	286.59	2.76	-45.61
CN(C)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004748522	0	29	-1.0	-43.95	258.82	0.12	-43.83
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1=COC=C1	REAL250004748523	0	33	-1.0	-53.38	300.22	-0.19	-53.57
CC1=NC(CC(=O)[N-]S(=O)(=O)N(C)C)=C(C)S1	REAL250004748524	0	31	-1.0	-51.08	288.98	-0.60	-51.68
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1C1CC1	REAL250004748525	0	37	-1.0	-51.41	316.99	1.91	-49.50
CC1=CSC(CCC(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748526	0	31	-1.0	-46.98	290.71	-0.49	-47.47
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C2=CC=NC=C2)C=C1	REAL250004748527	0	32	-1.0	-55.60	294.39	-0.28	-55.88
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C2=CC=[NH+]C=C2)C=C1	REAL250004748527	1	33	0.0	-79.03	297.76	0.18	-78.85
CC(=O)N[C@H](CC1CCC1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748528	0	39	-1.0	-57.70	321.04	0.60	-57.10
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004748529	0	30	-1.0	-44.94	275.84	-0.94	-45.88
CC(C)C(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CN=C1	REAL250004748530	0	37	-1.0	-48.57	307.58	1.60	-46.97
CC1C(C(=O)[N-]S(=O)(=O)N(C)C)C1C1=CC=CC=C1	REAL250004748531	0	36	-1.0	-48.99	305.80	2.87	-46.12
CN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F	REAL250004748532	0	31	-1.0	-39.40	270.03	0.19	-39.21
COC(=O)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004748533	0	38	-1.0	-46.95	318.78	1.25	-45.70
CCSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748534	0	31	-1.0	-53.41	290.17	-1.20	-54.61
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004748535	0	29	-1.0	-54.70	276.90	-0.70	-55.40
CC(C(=O)[N-]S(=O)(=O)N(C)C)N(C)CC(F)(F)F	REAL250004748536	0	33	-1.0	-48.50	286.21	-1.85	-50.35
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=C(F)C=C12	REAL250004748537	0	33	-1.0	-60.44	300.16	2.11	-58.33
CN(C)S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004748538	0	33	-1.0	-48.12	273.55	-1.09	-49.21
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004748539	0	30	-1.0	-47.98	272.28	-1.79	-49.77
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=C2	REAL250004748540	0	36	-1.0	-46.12	303.21	0.46	-45.66
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004748541	0	33	-1.0	-46.62	296.29	2.48	-44.14
CC1=NC2=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=C2O1	REAL250004748542	0	31	-1.0	-51.89	282.35	-1.84	-53.73
CC1=NC2=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CC=C2O1	REAL250004748543	0	31	-1.0	-61.74	281.95	-1.62	-63.36
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCOCC1	REAL250004748544	0	39	-1.0	-48.82	301.02	-0.25	-49.07
CN(C)S(=O)(=O)[N-]C(=O)C1CCCN1C1=CC=CC=C1	REAL250004748545	0	38	-1.0	-53.93	312.98	0.89	-53.04
CC1COCCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748546	0	33	-1.0	-47.12	271.73	-1.25	-48.37
CN(C)S(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004748547	0	39	-1.0	-48.95	299.25	1.94	-47.01
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CO1	REAL250004748548	0	32	-1.0	-51.08	281.74	0.55	-50.53
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748549	0	31	-1.0	-48.16	277.53	0.07	-48.09
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1F	REAL250004748550	0	30	-1.0	-54.60	280.88	-1.07	-55.67
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748551	0	34	-1.0	-53.25	292.09	0.87	-52.38
CN(C)S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004748552	0	29	-1.0	-51.70	271.05	-2.86	-54.56
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004748553	0	28	-1.0	-45.00	267.91	-0.98	-45.98
CN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004748554	0	32	-1.0	-46.61	285.90	1.22	-45.39
CN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CN21	REAL250004748555	0	33	-1.0	-42.86	286.56	0.87	-41.99
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2(C)C	REAL250004748556	0	37	-1.0	-59.29	315.47	2.37	-56.92
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C(N)=O	REAL250004748557	0	36	-1.0	-60.33	309.32	-1.40	-61.73
CN(C)S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004748558	0	29	-1.0	-46.67	271.25	-1.63	-48.30
CN(C)S(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004748559	0	38	-1.0	-45.26	311.01	2.00	-43.26
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748560	0	34	-1.0	-43.92	288.82	0.38	-43.54
COC1CCCC(CC(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004748561	0	39	-1.0	-49.85	312.19	0.48	-49.37
CN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004748562	0	30	-1.0	-47.43	274.40	1.62	-45.81
CC1=NC2=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C2N1C	REAL250004748563	0	35	-1.0	-53.29	307.33	1.56	-51.73
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C#N)C=C1	REAL250004748564	0	36	-1.0	-51.79	316.09	2.42	-49.37
CN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C1CCCCC1	REAL250004748565	0	44	-1.0	-44.47	324.55	2.67	-41.80
CN(C)S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004748566	0	31	-1.0	-47.94	267.28	-1.52	-49.46
CC(C)CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748567	0	38	-1.0	-51.25	314.45	3.04	-48.21
CCOC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748568	0	35	-1.0	-55.57	307.99	-0.05	-55.62
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC(F)=C(F)C=C1F	REAL250004748569	0	29	-1.0	-43.51	280.16	1.19	-42.32
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C(F)F)=C1	REAL250004748570	0	32	-1.0	-50.86	296.17	1.97	-48.89
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004748571	0	34	-1.0	-51.45	298.31	-1.37	-52.82
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C(C)C=C1Cl	REAL250004748572	0	32	-1.0	-45.28	291.03	2.23	-43.05
CC1CCC(OCC(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004748573	0	39	-1.0	-50.38	317.23	1.76	-48.62
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004748574	0	27	-1.0	-48.39	262.27	-1.75	-50.14
CN(C)S(=O)(=O)[N-]C(=O)CC(CC#N)C1=CC=CC=C1	REAL250004748575	0	36	-1.0	-44.81	317.45	2.64	-42.17
COC1(C(=O)[N-]S(=O)(=O)N(C)C)CCCC1	REAL250004748576	0	33	-1.0	-47.52	270.69	-1.07	-48.59
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004748577	0	31	-1.0	-55.07	280.59	1.27	-53.80
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748578	0	32	-1.0	-60.24	285.14	-0.27	-60.51
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1=CC=CC=C1	REAL250004748579	0	33	-1.0	-50.23	292.54	1.98	-48.25
CN(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CN(C)N=C1	REAL250004748580	0	34	-1.0	-49.33	308.63	-0.47	-49.80
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748581	0	35	-1.0	-48.74	293.11	0.17	-48.57
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004748582	0	33	-1.0	-50.30	296.44	-2.18	-52.48
CC1=CC=CC(Cl)=C1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748583	0	32	-1.0	-48.24	293.03	2.00	-46.24
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)N(C)C)=C1Cl	REAL250004748584	0	32	-1.0	-48.37	294.96	2.06	-46.31
CN(C)S(=O)(=O)[N-]C(=O)CCC(=O)OC(C)(C)C	REAL250004748585	0	37	-1.0	-44.46	312.36	0.87	-43.59
CCOC(=O)C1(CC(=O)[N-]S(=O)(=O)N(C)C)CCC1	REAL250004748586	0	38	-1.0	-53.60	320.56	1.48	-52.12
COC1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748587	0	28	-1.0	-46.67	262.39	-4.82	-51.49
CN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004748588	0	23	-1.0	-48.46	237.04	-1.07	-49.53
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(Cl)=C1	REAL250004748589	0	29	-1.0	-50.45	273.55	1.63	-48.82
COC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C)N=C1	REAL250004748590	0	32	-1.0	-52.60	285.77	-1.35	-53.95
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH+](C)C)=CC=C1	REAL250004748591	0	38	0.0	-66.55	317.92	2.36	-64.19
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004748592	0	29	-1.0	-44.91	272.11	-2.08	-46.99
CCOC1(C(=O)[N-]S(=O)(=O)N(C)C)CCCC1	REAL250004748593	0	36	-1.0	-48.13	293.22	-0.14	-48.27
CN(C)S(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004748594	0	30	-1.0	-56.59	278.11	-4.02	-60.61
CC[C@H](C)[C@H](NC(C)=O)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748595	0	38	-1.0	-57.04	308.71	0.22	-56.82
CN(C)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004748596	0	30	-1.0	-53.50	267.44	0.26	-53.24
CN(C)S(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004748597	0	31	-1.0	-52.42	273.99	-1.62	-54.04
CCC1OCCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748598	0	33	-1.0	-47.30	272.66	-1.11	-48.41
CC1=CN=C(COCC(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004748599	0	32	-1.0	-54.30	293.89	-3.02	-57.32
COCC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004748600	0	29	-1.0	-48.25	281.38	-2.74	-50.99
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)N=C(C(C)C)O1	REAL250004748601	0	34	-1.0	-51.55	299.88	-2.14	-53.69
CN(C)S(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004748602	0	40	-1.0	-45.57	321.71	2.07	-43.50
CC1=CC=NC2=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C12	REAL250004748603	0	34	-1.0	-51.01	299.40	1.33	-49.68
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(F)=C1	REAL250004748604	0	30	-1.0	-46.12	285.35	1.63	-44.49
COC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)N(C)C)CC2)=C1	REAL250004748605	0	37	-1.0	-52.09	312.64	2.16	-49.93
CCC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)N(C)C)C2=C1	REAL250004748606	0	35	-1.0	-54.52	310.62	2.12	-52.40
CN(C)S(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004748607	0	38	-1.0	-47.58	313.32	-0.01	-47.59
CC(C)OC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748608	0	35	-1.0	-55.55	306.63	0.25	-55.30
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004748609	0	33	-1.0	-49.30	289.80	2.40	-46.90
CN(C)S(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004748610	0	39	-1.0	-47.95	312.78	3.02	-44.93
CC1=NN=C(COCC(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004748611	0	31	-1.0	-54.05	297.64	-1.76	-55.81
CN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004748612	0	23	-1.0	-48.65	244.52	-0.11	-48.76
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C(C(C)C)O1	REAL250004748613	0	35	-1.0	-49.68	306.14	1.42	-48.26
CN(C)S(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004748614	0	32	-1.0	-50.76	289.92	1.40	-49.36
CN(C)S(=O)(=O)[N-]C(=O)COCC1=CC=NN1C	REAL250004748615	0	33	-1.0	-51.90	297.28	-0.86	-52.76
CN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CC=C21	REAL250004748616	0	35	-1.0	-47.01	300.57	1.82	-45.19
COCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCC1	REAL250004748617	0	33	-1.0	-51.19	278.42	-0.52	-51.71
CCCC1=NC(C(=O)[N-]S(=O)(=O)N(C)C)=CO1	REAL250004748618	0	31	-1.0	-50.91	281.75	-2.87	-53.78
CN(C)S(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004748619	0	32	-1.0	-51.08	291.86	-2.09	-53.17
CN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004748620	0	30	0.0	-57.14	270.05	2.35	-54.79
CN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004748620	1	29	-1.0	-45.93	267.36	1.81	-44.12
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NNC=N2)=C1	REAL250004748621	0	32	-1.0	-58.69	294.74	1.31	-57.38
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NN=CN2)=C1	REAL250004748621	1	32	-1.0	-63.87	293.20	1.65	-62.22
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(OCC#N)=C1	REAL250004748622	0	34	-1.0	-52.60	312.69	1.06	-51.54
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004748623	0	30	-1.0	-47.85	269.93	-0.95	-48.80
COCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)SC=N1	REAL250004748624	0	29	-1.0	-50.06	277.16	-2.87	-52.93
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004748625	0	34	-1.0	-52.21	294.64	2.83	-49.38
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N(C)C)OC=C1	REAL250004748626	0	32	-1.0	-52.52	281.56	0.32	-52.20
CSCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748627	0	32	-1.0	-45.02	282.10	0.30	-44.72
CN(C)S(=O)(=O)[N-]C(=O)C12C3C(=O)C4C1C1CC4C3C12	REAL250004748628	0	35	-1.0	-53.68	291.32	1.50	-52.18
COC(=O)N[C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748629	0	39	-1.0	-43.17	327.58	-1.50	-44.67
CN(C)S(=O)(=O)[N-]C(=O)CC1(C)CC1(Cl)Cl	REAL250004748630	0	29	-1.0	-46.52	283.21	1.07	-45.45
COCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748631	0	33	-1.0	-53.60	295.79	-2.22	-55.82
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004748632	0	26	-1.0	-50.31	259.45	-1.54	-51.85
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2S1	REAL250004748633	0	28	-1.0	-47.07	272.49	0.01	-47.06
CN(C)S(=O)(=O)[N-]C(=O)C=CC1(C)CCOCC1	REAL250004748634	0	37	-1.0	-48.97	299.63	-0.28	-49.25
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C)C(Cl)=N1	REAL250004748635	0	31	-1.0	-49.93	292.55	0.22	-49.71
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=NC=C1C(N)=O	REAL250004748636	0	32	-1.0	-51.92	286.35	-4.00	-55.92
CC1CC2=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C2O1	REAL250004748637	0	34	-1.0	-59.58	294.64	2.03	-57.55
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C(C)C)=N1	REAL250004748638	0	37	-1.0	-49.50	315.62	1.10	-48.40
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004748639	0	32	-1.0	-51.51	291.80	-0.95	-52.46
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2S1	REAL250004748640	0	28	-1.0	-51.03	272.59	-0.11	-51.14
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004748641	0	31	-1.0	-49.83	280.62	0.94	-48.89
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C2=C1CCC2	REAL250004748642	0	36	-1.0	-53.48	302.44	2.95	-50.53
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=NN1C(C)C	REAL250004748643	0	35	-1.0	-58.20	304.15	0.18	-58.02
CN(C)S(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004748644	0	31	-1.0	-47.67	280.25	-2.00	-49.67
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748645	0	31	-1.0	-40.36	271.62	0.99	-39.37
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748646	0	32	-1.0	-50.56	288.83	1.74	-48.82
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748647	0	34	-1.0	-46.39	299.59	0.71	-45.68
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004748648	0	30	-1.0	-44.35	273.03	-0.15	-44.50
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)OC(C(C)C)=N1	REAL250004748649	0	34	-1.0	-48.05	298.16	-2.19	-50.24
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(F)F)C=C1	REAL250004748650	0	32	-1.0	-47.12	291.93	2.03	-45.09
CC(C)CC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748651	0	43	-1.0	-48.98	329.29	2.19	-46.79
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(OC(F)F)=C1	REAL250004748652	0	29	-1.0	-48.28	278.05	-2.13	-50.41
CN(C)S(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004748653	0	34	-1.0	-54.47	299.20	1.12	-53.35
CN(C)S(=O)(=O)[N-]C(=O)C1CC12CCSCC2	REAL250004748654	0	34	-1.0	-47.62	291.72	1.50	-46.12
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N(C)C)SC=N1	REAL250004748655	0	31	-1.0	-48.00	284.08	-0.54	-48.54
CC1=NC2=CC=NN2C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748656	0	31	-1.0	-44.73	278.82	0.60	-44.13
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)N(C)C)N=N1	REAL250004748657	0	30	-1.0	-49.96	282.83	-2.45	-52.41
CN(C)S(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004748658	0	33	-1.0	-50.58	285.61	-2.48	-53.06
CC1CCC(C(=O)[N-]S(=O)(=O)N(C)C)CC1C	REAL250004748659	0	38	-1.0	-48.19	295.89	1.43	-46.76
CC1=CC(F)=C(CC(=O)[N-]S(=O)(=O)N(C)C)C=C1F	REAL250004748660	0	32	-1.0	-47.26	294.13	1.78	-45.48
COC1COCCC1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748661	0	37	-1.0	-46.58	305.28	-2.03	-48.61
CCCC1CCCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748662	0	38	-1.0	-49.36	308.19	2.00	-47.36
CN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004748663	0	26	-1.0	-46.88	256.92	-1.46	-48.34
CN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004748664	0	33	-1.0	-48.53	285.33	0.10	-48.43
CN(C)S(=O)(=O)[N-]C(=O)CCCC(=O)C(C)(C)C	REAL250004748665	0	39	-1.0	-54.08	325.46	1.35	-52.73
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)OC2=CC=CC=C21	REAL250004748666	0	35	-1.0	-53.36	308.26	2.16	-51.20
CN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004748667	0	24	-1.0	-46.62	252.15	-0.19	-46.81
C=CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004748668	0	37	-1.0	-47.28	326.26	1.85	-45.43
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004748669	0	36	-1.0	-52.31	295.68	2.98	-49.33
COC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748670	0	36	-1.0	-49.33	307.85	1.62	-47.71
CN(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)CCC2	REAL250004748671	0	32	-1.0	-66.68	284.28	1.54	-65.14
CN(C)S(=O)(=O)[N-]C(=O)C1CCN(C2=CC=CC=C2)C1	REAL250004748672	0	38	-1.0	-47.52	313.52	0.56	-46.96
CN(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004748673	0	30	-1.0	-59.86	268.04	-1.09	-60.95
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C(C#N)N1	REAL250004748674	0	28	-1.0	-46.81	265.83	-0.95	-47.76
CN(C)S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004748675	0	30	-1.0	-53.25	267.75	-1.08	-54.33
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC1C1=CC=CC=C1	REAL250004748676	0	39	-1.0	-50.55	321.85	3.44	-47.11
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004748677	0	31	-1.0	-53.43	265.36	-0.14	-53.57
CC[C@H](C)[C@H](NC(=O)OC)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748678	0	39	-1.0	-43.13	323.63	-1.34	-44.47
CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)N(C)C)C(C)(C)C	REAL250004748679	0	38	-1.0	-44.53	307.03	-0.97	-45.50
CN(C)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004748680	0	29	-1.0	-44.23	262.34	0.49	-43.74
CN(C)S(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004748681	0	32	-1.0	-51.43	286.12	-0.46	-51.89
CCN1N=C(C)C(CC(=O)[N-]S(=O)(=O)N(C)C)=C1C	REAL250004748682	0	38	-1.0	-50.87	324.64	0.67	-50.20
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2N=C1	REAL250004748683	0	31	-1.0	-48.97	287.14	0.93	-48.04
CC1=C(CC(=O)[N-]S(=O)(=O)N(C)C)C=NN1C	REAL250004748684	0	32	-1.0	-49.81	283.29	-0.71	-50.52
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748685	0	29	-1.0	-46.46	272.23	-0.38	-46.84
CC1=CC(C=CC(=O)[N-]S(=O)(=O)N(C)C)=CC=C1F	REAL250004748686	0	33	-1.0	-46.65	298.62	2.25	-44.40
COC1CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004748687	0	36	-1.0	-47.20	290.81	-0.60	-47.80
CN(C)C1=CC(C#N)=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748688	0	35	-1.0	-47.43	312.90	1.24	-46.19
CNC(=O)NCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748689	0	31	-1.0	-53.24	277.62	-4.96	-58.20
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C2CC2)=NO1	REAL250004748690	0	32	-1.0	-47.22	292.21	0.79	-46.43
CN(C)S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004748691	0	29	-1.0	-56.84	271.47	-2.15	-58.99
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004748692	0	34	-1.0	-59.84	298.24	0.55	-59.29
CCC1=NC(C(C)C)=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748693	0	40	-1.0	-47.03	329.61	1.84	-45.19
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)N=CO1	REAL250004748694	0	32	-1.0	-51.94	291.81	-1.41	-53.35
CC1=NC(C2CC2)=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748695	0	35	-1.0	-47.18	299.79	1.39	-45.79
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004748696	0	32	-1.0	-58.66	287.08	1.82	-56.84
C#CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004748697	0	35	-1.0	-49.58	318.13	2.04	-47.54
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748698	0	31	-1.0	-49.95	278.68	-2.10	-52.05
CN(C)S(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004748699	0	31	-1.0	-50.84	282.16	-0.16	-51.00
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CS1	REAL250004748700	0	28	-1.0	-55.35	272.75	-0.14	-55.49
CN(C)S(=O)(=O)[N-]C(=O)CC1CCCS(=O)(=O)C1	REAL250004748701	0	35	-1.0	-51.77	300.62	-2.64	-54.41
CN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004748702	0	36	-1.0	-48.32	280.30	1.45	-46.87
CC1=CC2=C(C(=O)[N-]S(=O)(=O)N(C)C)C=NN2C=C1	REAL250004748703	0	32	-1.0	-57.70	287.78	0.77	-56.93
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CN1C(C)C	REAL250004748704	0	36	-1.0	-55.12	304.03	1.88	-53.24
CN(C)S(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004748705	0	32	-1.0	-51.13	288.64	-0.67	-51.80
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C(N)=O)C=C1	REAL250004748706	0	36	-1.0	-49.88	317.94	-1.37	-51.25
CN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004748707	0	25	-1.0	-53.69	247.91	-0.94	-54.63
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004748708	0	29	-1.0	-53.64	266.65	-2.75	-56.39
CN(C)S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004748709	0	23	-1.0	-52.95	235.90	-0.57	-53.52
COCC(C)C(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748710	0	35	-1.0	-47.18	289.28	-1.00	-48.18
CN(C)S(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004748711	0	31	-1.0	-57.22	275.66	-2.40	-59.62
COC(C)(C(=O)[N-]S(=O)(=O)N(C)C)C1CC1	REAL250004748712	0	33	-1.0	-50.66	274.80	0.51	-50.15
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)CCCC2=C1	REAL250004748713	0	35	-1.0	-49.81	304.47	2.05	-47.76
COC1CCCCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748714	0	36	-1.0	-49.77	295.21	0.64	-49.13
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004748715	0	26	-1.0	-46.95	258.46	1.04	-45.91
CN(C)S(=O)(=O)[N-]C(=O)CCN1N=CN(C)C1=O	REAL250004748716	0	32	-1.0	-56.14	291.60	0.01	-56.13
CC1=CC=C2SN=C(C(=O)[N-]S(=O)(=O)N(C)C)C2=C1	REAL250004748717	0	31	-1.0	-54.33	289.33	1.01	-53.32
CN(C)S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004748718	0	30	-1.0	-50.80	272.51	-0.91	-51.71
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004748719	0	28	-1.0	-47.64	263.91	-1.01	-48.65
COC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748720	0	30	-1.0	-48.24	286.55	0.22	-48.02
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004748721	0	28	-1.0	-45.26	268.06	-0.93	-46.19
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)N(C)C)N=N1	REAL250004748722	0	31	-1.0	-51.40	279.23	-1.99	-53.39
CN(C)S(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004748723	0	33	-1.0	-54.86	282.46	-0.65	-55.51
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004748724	0	31	-1.0	-48.15	278.20	-2.84	-50.99
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2=CC=NC=C2)N=C1	REAL250004748725	0	32	-1.0	-47.63	295.12	-0.22	-47.85
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL250004748725	1	33	0.0	-67.82	298.46	0.24	-67.58
CN(C)S(=O)(=O)[N-]C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004748726	0	27	-1.0	-49.21	267.06	-0.78	-49.99
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1F	REAL250004748727	0	29	-1.0	-48.89	283.64	1.58	-47.31
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004748728	0	29	-1.0	-49.49	266.27	-2.69	-52.18
CN(C)S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004748729	0	32	-1.0	-46.58	268.90	0.54	-46.04
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004748730	0	26	-1.0	-51.28	257.17	-1.20	-52.48
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004748731	0	32	-1.0	-45.57	294.65	1.78	-43.79
CN(C)S(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004748732	0	33	-1.0	-51.36	279.68	-2.29	-53.65
CN(C)S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004748733	0	30	-1.0	-45.00	264.68	0.29	-44.71
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CCCC2)C=C1	REAL250004748734	0	39	-1.0	-49.55	322.26	3.67	-45.88
CC1=CC=C2SC(C(=O)[N-]S(=O)(=O)N(C)C)=CC2=C1	REAL250004748735	0	32	-1.0	-51.03	299.17	2.45	-48.58
CN(C)S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004748736	0	28	-1.0	-54.66	259.01	-4.00	-58.66
CN(C)S(=O)(=O)[N-]C(=O)COC1=CC(F)=CC(F)=C1	REAL250004748737	0	30	-1.0	-44.55	283.74	1.09	-43.46
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CN=C2)CCCC1	REAL250004748738	0	38	-1.0	-49.25	312.63	1.54	-47.71
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2=CCCC2)C=C1	REAL250004748739	0	37	-1.0	-49.21	320.28	3.80	-45.41
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748740	0	31	-1.0	-50.45	287.16	2.11	-48.34
CSCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748741	0	32	-1.0	-54.56	294.33	0.43	-54.13
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)N=C1	REAL250004748742	0	34	-1.0	-52.79	295.76	0.42	-52.37
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004748743	0	34	-1.0	-59.27	297.99	2.69	-56.58
CCOC(=O)C(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748744	0	37	-1.0	-43.16	311.44	0.84	-42.32
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C(F)(F)F)=C1	REAL250004748745	0	28	-1.0	-44.04	275.18	-0.22	-44.26
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N(C)C)N=CS1	REAL250004748746	0	31	-1.0	-53.47	283.15	-0.59	-54.06
CN(C)S(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004748747	0	29	-1.0	-59.73	272.49	-1.37	-61.10
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748748	0	35	-1.0	-46.63	299.73	2.32	-44.31
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748749	0	28	-1.0	-45.42	267.45	-0.85	-46.27
CN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004748750	0	29	-1.0	-46.09	267.82	-0.01	-46.10
CC1=C2SC(C(=O)[N-]S(=O)(=O)N(C)C)=CC2=CC=C1	REAL250004748751	0	32	-1.0	-51.53	298.07	2.43	-49.10
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004748752	0	29	-1.0	-47.40	272.14	-0.87	-48.27
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)N1	REAL250004748753	0	30	-1.0	-44.75	283.14	-1.39	-46.14
CN(C)S(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004748754	0	31	-1.0	-61.35	281.86	1.10	-60.25
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004748755	0	33	-1.0	-52.41	293.65	0.31	-52.10
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004748756	0	34	-1.0	-47.40	299.66	-2.05	-49.45
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004748757	0	31	-1.0	-48.03	279.17	-0.17	-48.20
CN(C)S(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)C2	REAL250004748758	0	30	-1.0	-43.50	280.02	0.92	-42.58
CC1=NC(Cl)=CC=C1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748759	0	31	-1.0	-45.38	291.07	0.19	-45.19
COCCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748760	0	35	-1.0	-49.66	291.04	-1.23	-50.89
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCC(C)(C)C2=C1	REAL250004748761	0	37	-1.0	-50.33	316.42	1.42	-48.91
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=N2	REAL250004748762	0	35	-1.0	-45.56	298.85	-0.92	-46.48
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CN1C	REAL250004748763	0	33	-1.0	-56.50	284.62	1.19	-55.31
CN(C)S(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004748764	0	26	-1.0	-48.36	258.43	-0.96	-49.32
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL250004748765	0	36	-1.0	-43.80	310.61	0.45	-43.35
CN(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004748766	0	32	-1.0	-43.72	273.64	0.85	-42.87
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004748767	0	28	-1.0	-42.45	273.69	-0.35	-42.80
CN(C)S(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004748768	0	32	-1.0	-49.78	291.32	-0.30	-50.08
CN(C)S(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004748769	0	29	-1.0	-46.00	267.25	0.38	-45.62
CCOC1CC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004748770	0	33	-1.0	-46.93	283.82	-0.70	-47.63
CN(C)S(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004748771	0	32	-1.0	-51.12	291.21	-0.34	-51.46
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004748772	0	33	-1.0	-54.21	296.15	2.39	-51.82
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004748773	0	33	-1.0	-49.64	294.34	0.22	-49.42
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004748774	0	32	-1.0	-48.29	284.69	0.61	-47.68
COC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748775	0	37	-1.0	-51.68	319.41	1.70	-49.98
CN(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004748776	0	33	-1.0	-46.60	278.75	-2.67	-49.27
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004748777	0	31	-1.0	-44.08	276.75	0.79	-43.29
CN(C)S(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004748778	0	36	-1.0	-48.96	301.83	1.14	-47.82
CN(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004748779	0	34	-1.0	-47.01	279.99	-0.75	-47.76
CC1=NC2=CC=CC=C2C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748780	0	34	-1.0	-49.12	297.12	1.49	-47.63
CN(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004748781	0	36	-1.0	-47.70	286.46	1.97	-45.73
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C2CC2)=N1	REAL250004748782	0	35	-1.0	-49.85	303.90	1.56	-48.29
CN(C)S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004748783	0	36	-1.0	-49.92	291.33	1.61	-48.31
CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748784	0	35	-1.0	-49.00	303.04	0.04	-48.96
CC(C)CCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748785	0	37	-1.0	-45.73	305.45	1.67	-44.06
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(Br)=CO1	REAL250004748786	0	23	-1.0	-46.43	243.75	-1.03	-47.46
CN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004748787	0	33	-1.0	-47.31	269.64	-1.02	-48.33
COCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCCC1	REAL250004748788	0	36	-1.0	-51.36	295.95	0.02	-51.34
CN(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004748789	0	32	-1.0	-50.20	270.82	-0.02	-50.22
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=NC=C1C#N	REAL250004748790	0	29	-1.0	-46.37	275.61	-0.55	-46.92
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748791	0	31	-1.0	-44.70	268.80	0.89	-43.81
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748792	0	35	-1.0	-49.38	287.64	0.20	-49.18
CN(C)S(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004748793	0	38	-1.0	-49.05	302.71	1.53	-47.52
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C2CC2)C=C1	REAL250004748794	0	37	-1.0	-48.95	321.11	3.65	-45.30
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004748795	0	31	-1.0	-49.40	280.94	0.83	-48.57
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)N=C(Cl)S1	REAL250004748796	0	25	-1.0	-49.21	261.40	-1.45	-50.66
CC(CC(=O)[N-]S(=O)(=O)N(C)C)C1=CN(C)N=C1	REAL250004748797	0	35	-1.0	-47.73	302.34	0.15	-47.58
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C2=CC=CC=C12	REAL250004748798	0	35	-1.0	-55.44	297.82	3.30	-52.14
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004748799	0	33	-1.0	-49.03	289.91	2.40	-46.63
CN(C)S(=O)(=O)[N-]C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004748800	0	33	-1.0	-45.92	296.98	2.29	-43.63
CC1=CC=CC2=C1OC(C(=O)[N-]S(=O)(=O)N(C)C)C2	REAL250004748801	0	34	-1.0	-52.25	297.75	1.93	-50.32
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN(C)N=C2)O1	REAL250004748802	0	33	-1.0	-53.02	307.43	-0.06	-53.08
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004748803	0	25	-1.0	-43.29	251.32	-0.83	-44.12
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748804	0	40	-1.0	-46.35	316.17	2.71	-43.64
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748805	0	37	-1.0	-47.71	296.63	1.36	-46.35
CC(=O)C1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004748806	0	27	-1.0	-44.45	272.27	-1.90	-46.35
CN(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004748807	0	33	-1.0	-57.82	285.28	-0.27	-58.09
COCC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748808	0	35	-1.0	-45.32	286.68	-0.85	-46.17
CCCCCCOC(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748809	0	41	-1.0	-48.65	342.51	2.28	-46.37
CN(C)S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004748810	0	32	-1.0	-50.11	268.91	0.63	-49.48
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748811	0	31	-1.0	-54.33	277.70	-0.03	-54.36
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)N=C1C	REAL250004748812	0	31	-1.0	-54.88	273.26	-0.25	-55.13
CN(C)S(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004748813	0	30	-1.0	-52.97	277.33	-1.11	-54.08
CN(C)S(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004748814	0	36	-1.0	-49.91	304.06	2.88	-47.03
CC1=C(CCC(=O)[N-]S(=O)(=O)N(C)C)SC=N1	REAL250004748815	0	31	-1.0	-45.32	286.92	-0.43	-45.75
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004748816	0	34	-1.0	-51.81	294.39	2.07	-49.74
CN(C)S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004748817	0	29	-1.0	-45.03	263.05	0.29	-44.74
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748818	0	32	-1.0	-52.48	288.26	-0.72	-53.20
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1CCCC2	REAL250004748819	0	36	-1.0	-60.54	303.40	0.45	-60.09
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCCC1	REAL250004748820	0	36	-1.0	-47.64	291.79	2.24	-45.40
COC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=NN1C	REAL250004748821	0	30	-1.0	-51.59	275.59	-2.53	-54.12
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C#N)=C1	REAL250004748822	0	34	-1.0	-50.79	309.92	2.83	-47.96
COC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004748823	0	35	-1.0	-53.93	300.35	0.52	-53.41
CCCN1CC(C(=O)[N-]S(=O)(=O)N(C)C)CC1=O	REAL250004748824	0	36	-1.0	-44.41	308.63	-0.34	-44.75
COC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748825	0	37	-1.0	-54.00	318.27	1.76	-52.24
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004748826	0	31	-1.0	-43.94	291.05	-0.76	-44.70
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CN=C2)N=N1	REAL250004748827	0	31	-1.0	-50.68	290.21	-1.76	-52.44
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CCC1	REAL250004748828	0	36	-1.0	-52.47	309.63	0.79	-51.68
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004748829	0	36	-1.0	-47.88	311.19	3.15	-44.73
CCCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CN1	REAL250004748830	0	33	-1.0	-55.45	287.06	0.31	-55.14
COC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748831	0	35	-1.0	-47.74	293.87	0.31	-47.43
COCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)N=N1	REAL250004748832	0	32	-1.0	-49.54	294.23	-3.45	-52.99
CN(C)S(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004748833	0	28	-1.0	-49.94	264.25	0.39	-49.55
CC(C(=O)[N-]S(=O)(=O)N(C)C)C(=O)OC(C)(C)C	REAL250004748834	0	37	-1.0	-51.82	309.26	1.66	-50.16
CN(C)S(=O)(=O)[N-]C(=O)CC1=NN(C)C2=CC=CC=C21	REAL250004748835	0	35	-1.0	-54.57	311.95	0.91	-53.66
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL250004748836	0	37	-1.0	-52.33	311.96	0.83	-51.50
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748837	0	29	-1.0	-47.28	260.81	1.16	-46.12
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004748838	0	29	-1.0	-57.96	265.25	0.08	-57.88
CN(C)S(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004748839	0	34	-1.0	-49.16	299.20	1.22	-47.94
COC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748840	0	31	-1.0	-55.42	290.59	-0.78	-56.20
CC1=C(Cl)C(C(=O)[N-]S(=O)(=O)N(C)C)=NN1C	REAL250004748841	0	29	-1.0	-57.00	277.46	-0.92	-57.92
CN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004748842	0	33	-1.0	-43.83	280.35	-1.41	-45.24
CCN1CC(C(=O)[N-]S(=O)(=O)N(C)C)CCC1=O	REAL250004748843	0	36	-1.0	-43.76	301.81	-0.44	-44.20
CN(C)S(=O)(=O)[N-]C(=O)CC1=NSC2=CC=CC=C21	REAL250004748844	0	31	-1.0	-51.43	292.70	1.04	-50.39
CC(CC(=O)[N-]S(=O)(=O)N(C)C)N1C=CC=N1	REAL250004748845	0	32	-1.0	-45.80	278.94	-0.51	-46.31
COC1=CC2=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)N2C=C1	REAL250004748846	0	33	-1.0	-50.96	293.55	0.33	-50.63
CC1=C2OC=C(C(=O)[N-]S(=O)(=O)N(C)C)C2=CC=C1	REAL250004748847	0	32	-1.0	-54.02	289.06	1.35	-52.67
CCC(CC1=CC=CC=C1C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748848	0	41	-1.0	-49.21	329.88	3.47	-45.74
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)N=N1	REAL250004748849	0	32	-1.0	-50.44	294.86	-1.19	-51.63
CN(C)S(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004748850	0	30	-1.0	-52.21	276.50	-1.05	-53.26
CC(=O)NC1=CC=CC(CC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748851	0	36	-1.0	-49.95	317.24	-0.01	-49.96
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004748852	0	32	-1.0	-47.18	270.49	0.70	-46.48
CN(C)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004748853	0	26	-1.0	-46.51	253.28	-0.02	-46.53
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCOCC1	REAL250004748854	0	37	-1.0	-45.69	295.92	0.36	-45.33
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748855	0	29	-1.0	-47.50	269.65	-2.55	-50.05
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004748856	0	36	-1.0	-47.34	292.79	1.71	-45.63
COC1=CC=NC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748857	0	29	-1.0	-54.43	265.92	-2.16	-56.59
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)N(C)C)CCCC1	REAL250004748858	0	38	-1.0	-47.81	316.79	1.60	-46.21
CN(C)S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004748859	0	34	-1.0	-57.94	290.49	1.61	-56.33
COCC1(CC(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004748860	0	33	-1.0	-46.67	284.84	-0.79	-47.46
CN(C)S(=O)(=O)[N-]C(=O)CC1=NC(C2CC2)=NN1C	REAL250004748861	0	35	-1.0	-51.07	311.45	0.51	-50.56
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004748862	0	34	-1.0	-44.70	291.97	0.68	-44.02
CN(C)S(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004748863	0	29	-1.0	-40.91	272.51	0.58	-40.33
CN(C)S(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004748864	0	32	-1.0	-53.44	288.89	0.89	-52.55
CC1CCN2N=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C2C1	REAL250004748865	0	36	-1.0	-51.74	303.86	0.38	-51.36
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OCCCC2=C1	REAL250004748866	0	37	-1.0	-48.81	315.67	1.68	-47.13
CN(C)S(=O)(=O)[N-]C(=O)C1=COC2=CC=C(F)C=C12	REAL250004748867	0	29	-1.0	-53.09	274.15	0.75	-52.34
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748868	0	35	-1.0	-46.73	299.67	0.97	-45.76
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748869	0	33	-1.0	-47.38	294.41	-0.17	-47.55
CN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004748870	0	39	-1.0	-47.27	309.57	2.55	-44.72
CN(C)S(=O)(=O)[N-]C(=O)CCCC(=O)OC(C)(C)C	REAL250004748871	0	40	-1.0	-51.60	333.86	1.66	-49.94
CN(C)S(=O)(=O)[N-]C(=O)CN1C=CC2=CC=C(F)C=C21	REAL250004748872	0	33	-1.0	-49.02	300.72	2.63	-46.39
CN(C)S(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004748873	0	31	-1.0	-56.40	276.21	-2.67	-59.07
CC(C)=CCCC(C)CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748874	0	41	-1.0	-45.76	332.55	2.81	-42.95
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL250004748875	0	37	-1.0	-49.98	316.92	1.70	-48.28
CN(C)S(=O)(=O)[N-]C(=O)COCC(=O)OC(C)(C)C	REAL250004748876	0	38	-1.0	-55.01	325.98	0.87	-54.14
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004748877	0	31	-1.0	-54.73	276.14	0.90	-53.83
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)N=N1	REAL250004748878	0	29	-1.0	-50.87	272.50	-1.91	-52.78
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004748879	0	32	-1.0	-50.96	284.47	-1.39	-52.35
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004748880	0	38	-1.0	-48.46	311.81	2.00	-46.46
CN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC2=CC=CC=C21	REAL250004748881	0	36	-1.0	-50.05	301.53	2.82	-47.23
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(=O)C1CC1	REAL250004748882	0	37	-1.0	-63.08	312.72	1.24	-61.84
CC1=CC=C(C2(C(=O)[N-]S(=O)(=O)N(C)C)CCC2)C=C1	REAL250004748883	0	39	-1.0	-49.91	320.92	3.79	-46.12
COC(=O)C12CC(C(=O)[N-]S(=O)(=O)N(C)C)(C1)C2	REAL250004748884	0	33	-1.0	-46.64	294.70	0.63	-46.01
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OC(C)(C)C	REAL250004748885	0	40	-1.0	-53.02	328.95	2.21	-50.81
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748886	0	35	-1.0	-50.47	301.47	0.16	-50.31
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004748887	0	28	-1.0	-45.91	267.64	-0.43	-46.34
CN(C)S(=O)(=O)[N-]C(=O)C1=C2OCCOC2=CS1	REAL250004748888	0	29	-1.0	-55.09	273.69	-1.12	-56.21
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1C(F)(F)F	REAL250004748889	0	28	-1.0	-48.84	265.18	-0.30	-49.14
CC(C)C1CCC(C)CC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748890	0	44	-1.0	-44.44	313.99	2.89	-41.55
CC(CC1=CC=C(C#N)C=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748891	0	36	-1.0	-45.91	321.37	2.66	-43.25
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004748892	0	38	-1.0	-52.39	316.50	2.74	-49.65
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004748893	0	33	-1.0	-52.07	289.54	2.51	-49.56
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCOC2=N1	REAL250004748894	0	31	-1.0	-54.23	279.92	-3.55	-57.78
CN(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=C(F)C=C1	REAL250004748895	0	35	-1.0	-46.80	312.04	2.66	-44.14
CN(C)S(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004748897	0	34	-1.0	-52.06	297.20	1.01	-51.05
COC1=CN2N=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C2C=C1	REAL250004748898	0	33	-1.0	-52.29	295.89	-0.63	-52.92
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL250004748900	0	37	-1.0	-60.93	315.92	2.61	-58.32
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004748901	0	32	-1.0	-52.89	284.44	-1.73	-54.62
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748902	0	32	-1.0	-47.43	281.75	0.48	-46.95
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748903	0	32	-1.0	-51.66	283.30	1.53	-50.13
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748904	0	32	-1.0	-48.67	280.88	0.52	-48.15
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748905	0	30	-1.0	-49.98	269.08	0.65	-49.33
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)CC1	REAL250004748906	0	36	-1.0	-45.09	307.53	2.06	-43.03
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1F	REAL250004748907	0	29	-1.0	-51.52	279.04	1.42	-50.10
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004748908	0	31	-1.0	-49.47	280.49	0.94	-48.53
CN(C)S(=O)(=O)[N-]C(=O)C1=COC(S(C)(=O)=O)=C1	REAL250004748909	0	29	-1.0	-55.70	285.60	-4.05	-59.75
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2)C=N1	REAL250004748910	0	33	-1.0	-56.84	297.73	2.55	-54.29
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CN1	REAL250004748911	0	33	-1.0	-56.21	286.42	0.08	-56.13
CN(C)S(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004748912	0	39	-1.0	-47.67	309.87	2.41	-45.26
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004748913	0	36	-1.0	-47.85	302.05	2.70	-45.15
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004748914	0	34	-1.0	-48.37	275.39	1.36	-47.01
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=CC=NC=C21	REAL250004748915	0	31	-1.0	-48.82	281.66	1.01	-47.81
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1F	REAL250004748916	0	34	-1.0	-46.62	301.03	-0.03	-46.65
CC(CC(=O)[N-]S(=O)(=O)N(C)C)N1C=CN=C1	REAL250004748917	0	32	-1.0	-42.26	279.56	0.99	-41.27
CCN1C=CC(CC(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748918	0	32	-1.0	-55.96	285.56	-0.33	-56.29
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748919	0	29	-1.0	-56.56	270.33	-0.47	-57.03
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748920	0	29	-1.0	-50.95	278.95	-0.28	-51.23
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=C(Cl)C=C1	REAL250004748921	0	32	-1.0	-45.13	296.38	2.04	-43.09
CN(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004748922	0	36	-1.0	-49.03	298.33	2.10	-46.93
COC(CC(=O)[N-]S(=O)(=O)N(C)C)C(F)(F)F	REAL250004748923	0	29	-1.0	-42.28	269.99	-1.03	-43.31
CSCC1(CC(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004748924	0	33	-1.0	-46.09	294.18	1.27	-44.82
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CC=NC=C1	REAL250004748925	0	36	-1.0	-46.95	310.36	-0.54	-47.49
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004748926	0	33	-1.0	-51.55	295.03	-1.92	-53.47
CN(C)S(=O)(=O)[N-]C(=O)CC12CCCCC1C2(F)F	REAL250004748927	0	36	-1.0	-42.28	298.75	1.85	-40.43
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004748928	0	42	-1.0	-47.15	331.69	3.20	-43.95
CC(=O)NC(CCC(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748929	0	41	-1.0	-57.07	335.26	0.63	-56.44
COC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=C1C#N	REAL250004748930	0	31	-1.0	-45.02	289.97	0.12	-44.90
CC1=CC2=C(C(=O)[N-]S(=O)(=O)N(C)C)N=CN2C=C1	REAL250004748931	0	32	-1.0	-65.80	286.74	2.26	-63.54
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=NC=C12	REAL250004748932	0	31	-1.0	-47.18	281.77	0.95	-46.23
CN(C)S(=O)(=O)[N-]C(=O)CC1(C#N)CCCCC1	REAL250004748933	0	36	-1.0	-52.14	294.58	1.01	-51.13
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004748934	0	33	-1.0	-47.58	286.83	0.73	-46.85
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004748935	0	29	-1.0	-55.60	273.38	-1.92	-57.52
CC1=CC([N+](=O)[O-])=CC(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004748936	0	30	-1.0	-49.41	284.75	-0.12	-49.53
CN(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)CC(C)(C)C1	REAL250004748937	0	44	-1.0	-48.72	335.74	2.44	-46.28
CN(C)S(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004748938	0	33	-1.0	-51.45	292.66	0.66	-50.79
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004748939	0	34	-1.0	-51.86	286.87	0.62	-51.24
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004748940	0	30	-1.0	-42.79	273.40	0.93	-41.86
COC(=O)C1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C(C)O1	REAL250004748941	0	32	-1.0	-46.56	296.76	-0.05	-46.61
CC(=CC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CO1	REAL250004748942	0	30	-1.0	-47.52	271.46	0.44	-47.08
CN(C)S(=O)(=O)[N-]C(=O)C1=COC(C2=CC=CN=C2)=N1	REAL250004748943	0	31	-1.0	-52.52	293.05	-3.07	-55.59
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004748944	0	26	-1.0	-49.35	249.65	-0.98	-50.33
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C2=NOC=C2)OC=N1	REAL250004748945	0	28	-1.0	-63.48	268.01	-3.57	-67.05
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748946	0	35	-1.0	-52.20	296.46	2.15	-50.05
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004748947	0	35	-1.0	-46.61	300.79	0.09	-46.52
CN(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004748948	0	34	-1.0	-48.32	298.88	0.89	-47.43
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004748949	0	29	-1.0	-50.41	267.60	1.27	-49.14
COC(C(=O)[N-]S(=O)(=O)N(C)C)C1CCOC1	REAL250004748950	0	34	-1.0	-48.21	282.60	-1.42	-49.63
CN(C)S(=O)(=O)[N-]C(=O)CC1=NN(C(C)(C)C)N=N1	REAL250004748951	0	36	-1.0	-52.93	315.33	-1.37	-54.30
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004748952	0	34	-1.0	-51.78	293.35	0.55	-51.23
CN(C)S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004748953	0	29	-1.0	-46.80	267.15	0.53	-46.27
COCCCOCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004748954	0	36	-1.0	-44.48	312.65	-2.02	-46.50
COC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004748955	0	37	-1.0	-49.23	319.41	1.70	-47.53
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748956	0	32	-1.0	-48.95	289.61	-1.64	-50.59
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004748957	0	30	-1.0	-54.11	267.32	-0.16	-54.27
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748958	0	34	-1.0	-45.46	288.95	0.86	-44.60
CC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(N)=N1	REAL250004748959	0	29	-1.0	-42.93	261.33	-2.44	-45.37
CN(C)S(=O)(=O)[N-]C(=O)CCC1CC1(Cl)Cl	REAL250004748960	0	29	-1.0	-45.46	286.54	1.39	-44.07
CN(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004748961	0	34	-1.0	-58.18	287.62	1.59	-56.59
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004748962	0	33	-1.0	-50.54	289.54	2.52	-48.02
COC(C(=O)[N-]S(=O)(=O)N(C)C)C1CCCC1	REAL250004748963	0	36	-1.0	-50.44	290.69	1.19	-49.25
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748964	0	36	-1.0	-48.95	307.69	2.93	-46.02
CN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004748965	0	34	-1.0	-50.95	294.29	1.57	-49.38
COC(C(=O)[N-]S(=O)(=O)N(C)C)C1CCCCC1	REAL250004748966	0	39	-1.0	-50.37	309.80	1.79	-48.58
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748967	0	32	-1.0	-46.27	282.86	0.49	-45.78
CC1CC2=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=C2O1	REAL250004748968	0	34	-1.0	-50.21	296.39	1.06	-49.15
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004748969	0	39	-1.0	-48.15	309.11	2.22	-45.93
COCC1=CSC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004748970	0	30	-1.0	-50.94	286.82	-0.94	-51.88
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748971	0	33	-1.0	-51.23	271.38	0.35	-50.88
CC(CC(=O)[N-]S(=O)(=O)N(C)C)C1CCCO1	REAL250004748972	0	36	-1.0	-47.37	291.90	-0.30	-47.67
CN(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004748973	0	30	-1.0	-51.48	269.53	-2.06	-53.54
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004748974	0	29	-1.0	-51.11	268.78	-1.83	-52.94
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004748975	0	33	-1.0	-48.37	279.89	1.38	-46.99
CCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCC(F)(F)CC1	REAL250004748976	0	38	-1.0	-42.96	301.34	2.23	-40.73
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004748977	0	36	-1.0	-47.48	292.46	1.52	-45.96
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004748978	0	36	-1.0	-46.85	303.37	-0.10	-46.95
COC(=O)N1CCC(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004748979	0	37	-1.0	-48.72	311.99	-0.74	-49.46
COCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCCCC1	REAL250004748980	0	39	-1.0	-50.85	308.75	0.49	-50.36
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCCN12	REAL250004748981	0	36	-1.0	-51.14	294.63	1.18	-49.96
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CSC=C2S1	REAL250004748982	0	26	-1.0	-51.65	268.73	0.72	-50.93
CC1=CC=CC=C1CC(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748983	0	38	-1.0	-47.23	315.71	2.78	-44.45
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)OC(C(F)F)=C1	REAL250004748984	0	29	-1.0	-45.93	274.13	0.18	-45.75
CC1=CC=C2OC=C(CC(=O)[N-]S(=O)(=O)N(C)C)C2=C1	REAL250004748985	0	35	-1.0	-51.69	312.04	2.03	-49.66
COC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=C(F)C=C1	REAL250004748986	0	33	-1.0	-47.34	299.68	1.35	-45.99
CN(C)S(=O)(=O)[N-]C(=O)CC1(C#N)CCOCC1	REAL250004748987	0	34	-1.0	-49.55	286.25	-1.31	-50.86
CN(C)S(=O)(=O)[N-]C(=O)C1CC2=C(Cl)C=CC=C21	REAL250004748988	0	30	-1.0	-47.09	283.99	2.10	-44.99
CC(CC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CO1	REAL250004748989	0	32	-1.0	-45.45	280.82	0.54	-44.91
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2CC1	REAL250004748990	0	39	-1.0	-48.20	316.01	3.27	-44.93
CN(C)S(=O)(=O)[N-]C(=O)CC(C1CCC1)C1CCC1	REAL250004748991	0	42	-1.0	-48.12	326.67	3.24	-44.88
CN(C)S(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004748992	0	39	-1.0	-50.02	297.75	2.04	-47.98
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004748993	0	27	-1.0	-43.04	256.36	-1.43	-44.47
CN(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004748994	0	39	-1.0	-46.91	314.85	2.66	-44.25
CCCCCCCCC(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748995	0	46	-1.0	-46.35	369.62	4.03	-42.32
CCCC(OCC)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004748996	0	35	-1.0	-49.56	294.76	0.53	-49.03
CN(C)S(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004748997	0	34	-1.0	-48.97	287.66	2.85	-46.12
CCOC(C(=O)[N-]S(=O)(=O)N(C)C)C1CC1	REAL250004748998	0	33	-1.0	-50.03	286.83	0.89	-49.14
CSC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004748999	0	30	-1.0	-48.98	282.41	0.25	-48.73
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004749000	0	27	-1.0	-49.28	262.91	0.59	-48.69
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749001	0	35	-1.0	-51.86	299.81	2.36	-49.50
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2=CC=CC=C2)C1	REAL250004749002	0	39	-1.0	-48.13	321.76	3.38	-44.75
COCCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004749003	0	36	-1.0	-51.38	320.62	-1.17	-52.55
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004749004	0	30	-1.0	-49.76	273.64	-0.33	-50.09
CC(CC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=NC=C1	REAL250004749005	0	34	-1.0	-45.25	292.05	0.54	-44.71
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004749006	0	28	-1.0	-49.47	267.50	-0.01	-49.48
CC1=CC=CC=C1COCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749007	0	36	-1.0	-51.64	313.37	2.10	-49.54
CC1=CC=CC(COCC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749008	0	36	-1.0	-50.06	317.85	2.13	-47.93
CN(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004749009	0	28	-1.0	-56.44	270.03	-0.09	-56.53
CN(C)S(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004749010	0	29	-1.0	-54.69	276.72	-0.68	-55.37
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(=O)NC=C21	REAL250004749011	0	32	-1.0	-45.97	285.91	0.22	-45.75
CC1=CN2C=CN=C2C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749012	0	32	-1.0	-60.59	287.44	1.89	-58.70
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004749013	0	36	-1.0	-47.69	295.54	1.91	-45.78
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749014	0	32	-1.0	-45.87	281.01	0.26	-45.61
CC1=CC=C(COCC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004749015	0	36	-1.0	-49.99	317.85	2.14	-47.85
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=CC=C1F	REAL250004749016	0	29	-1.0	-53.07	276.21	1.39	-51.68
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1C	REAL250004749017	0	33	-1.0	-51.29	283.64	0.52	-50.77
CN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004749018	0	26	-1.0	-44.09	252.73	-0.83	-44.92
CC1=CC(CC(=O)[N-]S(=O)(=O)N(C)C)=CC(C)=C1	REAL250004749019	0	35	-1.0	-48.16	303.96	2.41	-45.75
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N2CCCC2)=C1	REAL250004749020	0	38	-1.0	-52.28	317.44	0.96	-51.32
CCN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749021	0	29	-1.0	-44.63	275.35	-0.01	-44.64
COC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)N(C)C)N=C1	REAL250004749023	0	32	-1.0	-50.45	298.99	-0.84	-51.29
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1=CC=CO1	REAL250004749024	0	33	-1.0	-58.02	302.54	0.92	-57.10
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(N)=O)O1	REAL250004749025	0	31	-1.0	-47.53	294.39	-3.35	-50.88
CCCCC(C(=O)[N-]S(=O)(=O)N(C)C)C(C)C	REAL250004749026	0	40	-1.0	-46.68	315.20	2.51	-44.17
COC(C(=O)[N-]S(=O)(=O)N(C)C)C1CCC1	REAL250004749027	0	33	-1.0	-48.57	281.03	0.37	-48.20
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004749028	0	36	-1.0	-47.26	295.54	1.90	-45.36
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC(F)=CC=C21	REAL250004749029	0	33	-1.0	-45.81	287.13	2.48	-43.33
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)N(C)C)C=C1C	REAL250004749030	0	39	-1.0	-49.34	327.47	3.65	-45.69
CCOCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004749031	0	36	-1.0	-47.92	320.23	-0.94	-48.86
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004749032	0	26	-1.0	-55.64	258.56	-1.36	-57.00
CCOC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749033	0	37	-1.0	-50.61	323.16	1.77	-48.84
COC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004749034	0	34	-1.0	-49.32	301.31	0.88	-48.44
CN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004749035	0	23	-1.0	-48.92	244.53	-0.11	-49.03
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1(C)C	REAL250004749036	0	39	-1.0	-51.07	320.98	3.39	-47.68
CC(=CC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CS1	REAL250004749037	0	30	-1.0	-46.97	280.53	1.40	-45.57
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004749038	0	31	-1.0	-52.13	280.91	-1.72	-53.85
CCOCCOCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749039	0	39	-1.0	-50.24	334.46	-0.90	-51.14
CSC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C(C)O1	REAL250004749040	0	30	-1.0	-48.20	286.35	0.39	-47.81
CC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=N1	REAL250004749041	0	32	-1.0	-51.10	291.50	-0.94	-52.04
CN(C)S(=O)(=O)[N-]C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004749042	0	29	-1.0	-53.04	271.61	0.85	-52.19
COC1=NOC(CCC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749043	0	32	-1.0	-43.60	291.33	-2.58	-46.18
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004749044	0	32	-1.0	-48.29	289.81	0.68	-47.61
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004749045	0	28	-1.0	-46.88	271.53	-0.07	-46.95
CN(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004749046	0	23	-1.0	-49.46	244.50	-0.17	-49.63
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004749047	0	37	-1.0	-49.94	307.01	0.33	-49.61
CCC(CC(=O)[N-]S(=O)(=O)N(C)C)C(C)(C)C	REAL250004749048	0	40	-1.0	-46.44	303.75	1.44	-45.00
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749049	0	32	-1.0	-47.41	280.72	1.86	-45.55
COCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CS1	REAL250004749050	0	30	-1.0	-51.88	282.13	-0.91	-52.79
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004749051	0	33	-1.0	-54.82	293.20	2.19	-52.63
COC(=O)C1=NN(C)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749052	0	32	-1.0	-45.67	296.13	-0.90	-46.57
COC(=O)[C@@H]1O[C@@H](C(=O)[N-]S(=O)(=O)N(C)C)C[C@H]1C	REAL250004749053	0	36	-1.0	-53.62	314.46	0.55	-53.07
CC1CCN2C=C(C(=O)[N-]S(=O)(=O)N(C)C)N=C2C1	REAL250004749054	0	36	-1.0	-58.13	305.15	1.11	-57.02
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)S1	REAL250004749055	0	27	-1.0	-46.86	279.92	1.22	-45.64
CN(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)C2=CC=CC=C21	REAL250004749056	0	34	-1.0	-52.27	299.25	-1.32	-53.59
CN(C)S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004749057	0	35	-1.0	-44.46	292.97	1.46	-43.00
CC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749058	0	36	-1.0	-49.64	312.04	3.03	-46.61
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004749059	0	26	-1.0	-48.24	255.80	-0.52	-48.76
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004749060	0	25	-1.0	-47.84	244.48	-4.07	-51.91
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004749061	0	29	-1.0	-48.60	279.18	-0.47	-49.07
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004749062	0	28	-1.0	-50.59	259.97	-0.44	-51.03
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004749063	0	32	-1.0	-46.91	293.70	-3.91	-50.82
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC2=CN=CC=C21	REAL250004749064	0	34	-1.0	-50.76	299.71	1.41	-49.35
CN(C)S(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004749065	0	31	-1.0	-57.20	276.09	-1.90	-59.10
CCOC(C(=O)[N-]S(=O)(=O)N(C)C)C(C)C	REAL250004749066	0	35	-1.0	-49.25	291.66	0.89	-48.36
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)N(C)C)C(C)C	REAL250004749067	0	35	-1.0	-44.99	292.64	-1.91	-46.90
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749068	0	32	-1.0	-45.01	270.52	-2.70	-47.71
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)NC(C2CC2)=C1	REAL250004749069	0	38	-1.0	-56.27	326.51	2.50	-53.77
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004749070	0	30	-1.0	-47.35	273.51	0.71	-46.64
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004749071	0	31	-1.0	-64.03	275.89	-3.68	-67.71
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749072	0	32	-1.0	-44.70	274.77	-2.80	-47.50
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(F)=C1F	REAL250004749073	0	29	-1.0	-53.50	270.74	1.24	-52.26
CC(=O)N[C@H](CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749074	0	38	-1.0	-44.52	310.25	-1.58	-46.10
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)N(C)C)N=C2C=C1	REAL250004749075	0	32	-1.0	-58.30	288.89	1.46	-56.84
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(N2CCCC2)=N1	REAL250004749076	0	36	-1.0	-49.67	309.39	-1.65	-51.32
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004749077	0	28	-1.0	-52.71	272.71	-0.10	-52.81
CN(C)S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004749078	0	28	-1.0	-45.58	254.12	-2.67	-48.25
CN(C)S(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004749079	0	29	-1.0	-58.74	265.25	0.81	-57.93
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CCC1	REAL250004749080	0	36	-1.0	-46.75	308.50	1.52	-45.23
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749081	0	31	-1.0	-45.29	277.43	-0.26	-45.55
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004749082	0	29	-1.0	-49.45	269.50	0.84	-48.61
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1F	REAL250004749083	0	29	-1.0	-54.54	274.42	1.36	-53.18
CN(C)S(=O)(=O)[N-]C(=O)C1CC1(C)Br	REAL250004749084	0	26	-1.0	-47.00	250.25	0.12	-46.88
CN(C)S(=O)(=O)[N-]C(=O)CCC1=NN=C(C(F)F)O1	REAL250004749085	0	30	-1.0	-45.30	287.72	-4.91	-50.21
CN(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004749086	0	29	-1.0	-44.14	258.90	0.08	-44.06
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCCO1	REAL250004749087	0	39	-1.0	-45.24	306.37	0.32	-44.92
CC(=CC1CCC(C)CC1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749088	0	42	-1.0	-49.22	329.94	3.12	-46.10
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=CC=C21	REAL250004749089	0	32	-1.0	-59.42	288.50	0.35	-59.07
CC1OC(C)C(C(=O)[N-]S(=O)(=O)N(C)C)C1C	REAL250004749090	0	36	-1.0	-49.15	291.36	0.10	-49.05
CN(C)S(=O)(=O)[N-]C(=O)CN1CC(=O)N(C)C1=O	REAL250004749091	0	31	-1.0	-50.24	283.92	-1.96	-52.20
CN(C)S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004749092	0	34	-1.0	-48.03	279.82	-0.90	-48.93
CSC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CO1	REAL250004749093	0	27	-1.0	-49.37	265.96	-0.39	-49.76
CN(C)S(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004749094	0	26	-1.0	-49.81	256.55	-0.50	-50.31
CSCCCCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749095	0	38	-1.0	-46.16	332.68	2.41	-43.75
CN(C)S(=O)(=O)[N-]C(=O)C=CSC1=CC=CC=C1	REAL250004749096	0	31	-1.0	-49.25	297.46	2.11	-47.14
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749097	0	33	-1.0	-64.00	281.96	0.04	-63.96
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004749098	0	30	-1.0	-47.66	280.65	1.36	-46.30
CN(C)S(=O)(=O)[N-]C(=O)CC1=C2CCCCN2N=C1	REAL250004749099	0	36	-1.0	-51.07	304.88	0.48	-50.59
CN(C)S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004749100	0	30	-1.0	-45.07	259.36	-1.77	-46.84
CN(C)S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004749101	0	36	-1.0	-50.65	282.97	1.22	-49.43
COC1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1C	REAL250004749102	0	32	-1.0	-47.35	278.97	-1.33	-48.68
CN(C)S(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004749103	0	34	-1.0	-53.79	296.69	1.70	-52.09
CC(C)CC1(C(=O)[N-]S(=O)(=O)N(C)C)CCNC1=O	REAL250004749104	0	39	-1.0	-56.23	314.48	-2.03	-58.26
CC1=CC(C)=C(C=CC(=O)[N-]S(=O)(=O)N(C)C)C=C1C	REAL250004749105	0	39	-1.0	-50.55	328.54	3.24	-47.31
CN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(F)(F)CC1	REAL250004749106	0	35	-1.0	-43.52	288.63	1.06	-42.46
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C2NC=CC2=C1	REAL250004749107	0	34	-1.0	-53.43	303.98	1.56	-51.87
COCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004749108	0	33	-1.0	-47.78	299.19	-1.94	-49.72
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)C1(C)C	REAL250004749109	0	39	-1.0	-48.66	323.02	3.27	-45.39
COC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1C	REAL250004749110	0	36	-1.0	-51.45	304.15	1.22	-50.23
COCCN1N=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1C	REAL250004749111	0	36	-1.0	-47.98	315.02	-1.47	-49.45
CN(C)S(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004749112	0	36	-1.0	-47.91	310.45	2.92	-44.99
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749113	0	29	-1.0	-60.02	262.97	-0.87	-60.89
CC1CC(C(=O)[N-]S(=O)(=O)N(C)C)C(C)O1	REAL250004749114	0	33	-1.0	-44.83	279.00	-1.04	-45.87
CN(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004749115	0	34	-1.0	-48.11	265.56	1.02	-47.09
CN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=C(Cl)C=C21	REAL250004749116	0	30	-1.0	-47.18	284.72	2.07	-45.11
CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C)=N1	REAL250004749117	0	32	-1.0	-50.56	283.65	-0.40	-50.96
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004749118	0	28	-1.0	-50.62	268.79	-0.42	-51.04
CCOC(C(=O)[N-]S(=O)(=O)N(C)C)C1CCOC1	REAL250004749119	0	37	-1.0	-47.71	309.20	-0.34	-48.05
CC(C(=O)[N-]S(=O)(=O)N(C)C)C(C)C(C)(C)C	REAL250004749120	0	40	-1.0	-48.21	301.26	1.15	-47.06
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)(C)C)C=C1	REAL250004749121	0	41	-1.0	-50.40	336.12	3.49	-46.91
CCOC1COCCC1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749122	0	40	-1.0	-47.00	325.20	-0.69	-47.69
CN(C)S(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004749123	0	36	-1.0	-48.29	318.07	3.22	-45.07
CN(C)S(=O)(=O)[N-]C(=O)C=CCOC1CCOCC1	REAL250004749124	0	38	-1.0	-50.36	323.78	-1.05	-51.41
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)N=C1	REAL250004749125	0	29	-1.0	-46.45	283.64	0.22	-46.23
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(C#N)C=C1	REAL250004749126	0	36	-1.0	-45.60	315.36	2.36	-43.24
CC1=NN(CC(=O)[N-]S(=O)(=O)N(C)C)C(C(F)F)=C1	REAL250004749127	0	32	-1.0	-54.37	297.98	-0.26	-54.63
CCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCNC1=O	REAL250004749128	0	33	-1.0	-48.30	273.69	-2.58	-50.88
CCOC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004749129	0	38	-1.0	-52.77	322.85	1.46	-51.31
COC1=CN=C(C(=O)[N-]S(=O)(=O)N(C)C)C(F)=C1	REAL250004749130	0	29	-1.0	-53.96	269.53	-2.09	-56.05
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004749131	0	35	-1.0	-46.51	305.74	0.38	-46.13
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC2=CC=NC=C2C=C1	REAL250004749132	0	34	-1.0	-48.31	302.91	1.52	-46.79
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004749133	0	33	-1.0	-67.18	290.30	0.98	-66.20
CN(C)S(=O)(=O)[N-]C(=O)CN1CCCCC(=O)C1=O	REAL250004749134	0	35	-1.0	-50.33	298.98	-0.78	-51.11
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749135	0	28	-1.0	-52.88	260.59	-0.73	-53.61
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749136	0	28	-1.0	-41.79	256.40	-0.67	-42.46
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004749137	0	37	-1.0	-49.60	314.96	0.74	-48.86
CN(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CC[C@@H](C(N)=O)O1	REAL250004749138	0	37	-1.0	-59.16	317.91	-2.99	-62.15
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004749139	0	26	-1.0	-47.54	256.61	-1.74	-49.28
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=NC=N1	REAL250004749140	0	27	-1.0	-42.99	271.15	-0.66	-43.65
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004749141	0	32	-1.0	-49.32	295.63	1.74	-47.58
CCOCCCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749142	0	38	-1.0	-47.26	321.15	0.47	-46.79
CN(C)S(=O)(=O)[N-]C(=O)CCCOC1CCOCC1	REAL250004749143	0	40	-1.0	-48.59	332.11	-0.86	-49.45
CN(C)S(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004749144	0	33	-1.0	-54.36	282.00	0.38	-53.98
CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C2CC2)=N1	REAL250004749145	0	36	-1.0	-52.65	315.20	1.16	-51.49
COC(C(=O)[N-]S(=O)(=O)N(C)C)C(=O)OC(C)(C)C	REAL250004749146	0	38	-1.0	-50.39	324.33	0.71	-49.68
COCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1F	REAL250004749147	0	33	-1.0	-47.33	298.27	0.41	-46.92
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CC=C2)=C1	REAL250004749148	0	33	-1.0	-46.74	297.13	2.58	-44.16
CN(C)S(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004749149	0	37	-1.0	-46.16	287.59	-0.02	-46.18
CN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004749150	0	28	-1.0	-44.69	261.15	1.57	-43.12
CCOC(C(=O)[N-]S(=O)(=O)N(C)C)C1CCOCC1	REAL250004749151	0	40	-1.0	-48.13	325.71	0.58	-47.55
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004749152	0	31	-1.0	-56.76	280.62	0.84	-55.92
CCOC(C(=O)[N-]S(=O)(=O)N(C)C)C1CCCC1	REAL250004749153	0	39	-1.0	-49.32	319.44	2.10	-47.22
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC(C)(C)OC2=C1	REAL250004749154	0	37	-1.0	-53.85	316.98	1.70	-52.15
CN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CCCC1	REAL250004749155	0	35	-1.0	-46.60	301.37	0.93	-45.67
CCN1N=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1C	REAL250004749156	0	32	-1.0	-50.56	282.09	-0.56	-51.12
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004749157	0	33	-1.0	-49.09	295.98	0.61	-48.48
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=NN1CCC#N	REAL250004749158	0	33	-1.0	-50.34	302.23	-0.03	-50.37
CN(C)S(=O)(=O)[N-]C(=O)CC1NC(=O)C2=CC=CC=C21	REAL250004749159	0	34	-1.0	-49.62	301.87	-1.18	-50.80
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004749160	0	29	-1.0	-52.52	265.60	-1.42	-53.94
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C)N=C1	REAL250004749161	0	34	-1.0	-53.05	299.10	0.80	-52.25
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004749162	0	34	-1.0	-52.46	277.50	0.16	-52.30
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(CC2CC2)S1	REAL250004749163	0	32	-1.0	-47.45	300.77	0.55	-46.90
CSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749164	0	28	-1.0	-53.06	268.61	-2.07	-55.13
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004749165	0	29	-1.0	-49.51	270.72	-2.22	-51.73
CN(C)S(=O)(=O)[N-]C(=O)CCCC(=O)C1=CC=CC=C1	REAL250004749166	0	37	-1.0	-55.78	325.09	2.46	-53.32
CC(=O)N(CC(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1	REAL250004749167	0	36	-1.0	-47.40	307.56	1.05	-46.35
CN(C)S(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004749168	0	33	-1.0	-61.72	281.37	0.08	-61.64
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749169	0	38	-1.0	-49.83	298.31	1.59	-48.24
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004749170	0	29	-1.0	-54.64	271.66	-0.41	-55.05
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004749171	0	32	-1.0	-47.97	293.23	1.47	-46.50
CCN1N=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1C1CC1	REAL250004749172	0	36	-1.0	-50.92	309.61	0.90	-50.02
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004749173	0	30	-1.0	-52.30	277.45	1.59	-50.71
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCOC2=C1	REAL250004749174	0	33	-1.0	-48.79	297.97	0.23	-48.56
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004749175	0	30	-1.0	-46.61	278.33	1.62	-44.99
COC(=O)C1=NN(CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004749176	0	32	-1.0	-53.07	298.25	-0.85	-53.92
CC1=NC(C(C)C)=NC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749177	0	36	-1.0	-43.31	309.32	0.27	-43.04
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004749178	0	29	-1.0	-51.63	264.67	0.53	-51.10
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2=NN=CN2CC1	REAL250004749179	0	35	-1.0	-51.53	293.10	1.96	-49.57
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)N=CNC2=C1	REAL250004749180	0	31	-1.0	-54.25	285.38	-1.25	-55.50
CN(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004749181	0	29	-1.0	-48.05	257.92	-4.16	-52.21
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1NC(=O)CO2	REAL250004749182	0	32	-1.0	-52.75	284.55	-1.87	-54.62
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)N(C)C)CC2)=C1	REAL250004749183	0	32	-1.0	-45.20	285.64	1.01	-44.19
CN(C)S(=O)(=O)[N-]C(=O)C1CCN(C)C2=CC=CC=C21	REAL250004749184	0	38	-1.0	-50.32	307.65	1.29	-49.03
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004749185	0	28	-1.0	-56.78	260.64	-1.15	-57.93
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCN(C)C2=C1	REAL250004749186	0	36	-1.0	-51.37	304.70	-0.96	-52.33
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004749187	0	26	-1.0	-55.25	258.57	0.31	-54.94
CN(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CO1	REAL250004749188	0	39	-1.0	-49.80	312.89	1.09	-48.71
CN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004749189	0	34	-1.0	-44.33	279.71	0.67	-43.66
CN(C)S(=O)(=O)[N-]C(=O)CN1CCCCS1(=O)=O	REAL250004749190	0	34	-1.0	-61.90	299.51	-3.25	-65.15
CC1=CC2=CC=CC=C2N=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749191	0	34	-1.0	-55.17	296.79	1.43	-53.74
CCN1C=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1C	REAL250004749192	0	33	-1.0	-55.59	285.57	1.31	-54.28
CN(C)S(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004749193	0	31	-1.0	-58.14	284.73	-0.12	-58.26
CC(C)N1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749194	0	36	-1.0	-45.87	296.66	-0.48	-46.35
CCC(CC1=CC=CC(C)=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749195	0	41	-1.0	-51.68	340.75	3.55	-48.13
CN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004749196	0	29	-1.0	-42.64	258.34	0.00	-42.64
CC(C)OC1(C(=O)[N-]S(=O)(=O)N(C)C)CCC1	REAL250004749197	0	36	-1.0	-47.20	295.85	0.14	-47.06
CO[C@]12CCC[C@@]1(C(=O)[N-]S(=O)(=O)N(C)C)CCO2	REAL250004749198	0	38	-1.0	-51.85	303.52	0.28	-51.57
CC1=CC=C2OCC(C(=O)[N-]S(=O)(=O)N(C)C)=CC2=C1	REAL250004749199	0	35	-1.0	-49.64	306.78	1.62	-48.02
CN(C)S(=O)(=O)[N-]C(=O)CC1=CSC(C2CC2)=N1	REAL250004749200	0	32	-1.0	-50.38	298.49	0.21	-50.17
CN(C)S(=O)(=O)[N-]C(=O)C1=COC(C(C)(C)C)=N1	REAL250004749201	0	34	-1.0	-51.74	300.53	-2.49	-54.23
CN(C)S(=O)(=O)[N-]C(=O)CCC1CCC2=CC=CC=C21	REAL250004749202	0	39	-1.0	-48.73	326.42	3.55	-45.18
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=CC=N1	REAL250004749203	0	28	-1.0	-49.87	275.23	-0.50	-50.37
CN(C)S(=O)(=O)[N-]C(=O)CCC1CC(C)(C)CO1	REAL250004749204	0	39	-1.0	-47.34	320.35	0.28	-47.06
CN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)(F)F	REAL250004749205	0	34	-1.0	-44.63	283.51	0.73	-43.90
CN(C)S(=O)(=O)[N-]C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004749206	0	39	-1.0	-48.91	322.90	2.40	-46.51
CCOC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749207	0	39	-1.0	-53.09	336.62	0.09	-53.00
CN(C)S(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)CO1	REAL250004749208	0	40	-1.0	-50.35	321.80	1.74	-48.61
CN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004749209	0	34	-1.0	-39.82	260.77	0.76	-39.06
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004749210	0	34	-1.0	-45.66	286.73	-0.17	-45.83
CN(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004749211	0	26	-1.0	-57.78	258.52	0.26	-57.52
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004749212	0	35	-1.0	-56.73	301.92	0.53	-56.20
CN(C)S(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004749213	0	38	-1.0	-46.18	326.36	3.42	-42.76
COC(=O)C1=NC(C(=O)[N-]S(=O)(=O)N(C)C)=CS1	REAL250004749214	0	28	-1.0	-54.06	282.54	-1.94	-56.00
CN(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004749215	0	36	-1.0	-51.32	298.73	0.20	-51.12
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004749216	0	33	-1.0	-48.25	276.98	-1.39	-49.64
CN(C)S(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004749217	0	35	-1.0	-46.14	300.37	-2.26	-48.40
CCN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749218	0	36	-1.0	-47.35	312.10	1.53	-45.82
CC1=CN2N=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C2N=C1	REAL250004749219	0	31	-1.0	-62.09	284.51	-0.07	-62.16
CN(C)S(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004749220	0	37	-1.0	-53.70	306.73	1.06	-52.64
CN(C)S(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004749221	0	37	-1.0	-47.07	300.93	0.10	-46.97
CN(C)S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004749222	0	36	-1.0	-47.03	283.26	1.41	-45.62
CN(C)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004749223	0	33	-1.0	-50.09	284.72	0.44	-49.65
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004749224	0	30	-1.0	-47.58	269.84	0.25	-47.33
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749225	0	28	-1.0	-42.68	256.56	-0.68	-43.36
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1CCCO1	REAL250004749226	0	33	-1.0	-47.92	269.49	-0.03	-47.95
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004749227	0	33	-1.0	-46.17	290.82	1.38	-44.79
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004749228	0	31	-1.0	-47.49	287.40	-0.41	-47.90
CN(C)S(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004749229	0	32	-1.0	-50.06	289.24	-0.25	-50.31
CCN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749230	0	30	-1.0	-48.58	281.68	1.79	-46.79
CC1C2=CNN=C2CCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749231	0	36	-1.0	-52.11	293.02	-0.68	-52.79
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004749232	0	28	-1.0	-49.33	263.19	-0.53	-49.86
CN(C)S(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004749233	0	39	-1.0	-50.11	309.88	2.69	-47.42
COC1=CC=CC2=C(C(=O)[N-]S(=O)(=O)N(C)C)C=NN21	REAL250004749234	0	33	-1.0	-57.98	294.97	-1.07	-59.05
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749235	0	29	-1.0	-53.88	268.27	-0.53	-54.41
COC(=O)C1=CC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004749236	0	32	-1.0	-46.67	296.74	-0.15	-46.82
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749237	0	34	-1.0	-48.58	288.47	-0.76	-49.34
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004749238	0	33	-1.0	-58.64	282.45	-3.43	-62.07
CN(C)S(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004749239	0	28	-1.0	-53.47	267.99	0.35	-53.12
CN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004749240	0	36	-1.0	-47.76	309.47	3.22	-44.54
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749241	0	30	-1.0	-54.19	277.45	-0.86	-55.05
COC1=CC(OC)=NC(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004749242	0	32	-1.0	-49.37	296.46	-5.33	-54.70
CN(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004749243	0	32	-1.0	-59.49	288.30	-1.21	-60.70
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1C	REAL250004749244	0	34	-1.0	-51.04	297.10	1.56	-49.48
CCN1N=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1C1CC1	REAL250004749245	0	36	-1.0	-58.26	316.30	0.91	-57.35
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749246	0	30	-1.0	-57.49	276.72	-3.58	-61.07
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004749247	0	31	-1.0	-55.46	283.72	0.85	-54.61
CC1=NNC2=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CC=C12	REAL250004749248	0	32	-1.0	-54.92	286.01	-0.16	-55.08
CN(C)S(=O)(=O)[N-]C(=O)C1CCOC2(CCCC2)C1	REAL250004749249	0	40	-1.0	-47.51	313.24	0.67	-46.84
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC(C)=C1C#N	REAL250004749250	0	33	-1.0	-44.32	298.64	1.85	-42.47
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749251	0	33	-1.0	-45.08	283.13	-0.50	-45.58
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004749252	0	30	-1.0	-47.97	271.16	-0.88	-48.85
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004749253	0	35	-1.0	-45.58	310.34	-1.46	-47.04
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)N(C)C)C(=O)N1	REAL250004749254	0	35	-1.0	-62.30	304.56	-0.91	-63.21
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004749255	0	30	-1.0	-57.71	277.20	0.95	-56.76
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004749256	0	26	-1.0	-55.78	258.50	0.38	-55.40
CN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1CC1=CC=CC=C1	REAL250004749257	0	39	-1.0	-46.49	334.76	4.11	-42.38
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CN=N2)O1	REAL250004749258	0	32	-1.0	-56.82	300.18	-1.04	-57.86
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=N2)N=C1	REAL250004749259	0	32	-1.0	-53.05	297.07	0.86	-52.19
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C)C=C1Cl	REAL250004749260	0	32	-1.0	-45.92	296.61	2.18	-43.74
CC1=CC(C)=NN1CCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749261	0	38	-1.0	-51.93	329.17	0.87	-51.06
CN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004749262	0	30	-1.0	-65.10	274.67	-0.64	-65.74
CC(C)C1CC(C(=O)[N-]S(=O)(=O)N(C)C)CCO1	REAL250004749263	0	39	-1.0	-47.55	314.92	0.26	-47.29
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004749264	0	34	-1.0	-51.91	287.77	0.53	-51.38
CN(C)S(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004749265	0	32	-1.0	-53.85	274.59	0.73	-53.12
COC1(C(=O)[N-]S(=O)(=O)N(C)C)CS(=O)(=O)C1	REAL250004749266	0	30	-1.0	-47.72	274.05	-5.39	-53.11
CN(C)S(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004749267	0	37	-1.0	-52.62	309.99	1.47	-51.15
CN(C)S(=O)(=O)[N-]C(=O)C1CS(=O)(=O)CC(=O)N1	REAL250004749268	0	30	-1.0	-48.08	281.29	-7.00	-55.08
CN(C)S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004749269	0	36	-1.0	-47.35	287.22	1.85	-45.50
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749270	0	30	-1.0	-46.73	276.42	1.53	-45.20
CN(C)S(=O)(=O)[N-]C(=O)C1(CCC2=CC=CC=C2)CC1	REAL250004749271	0	39	-1.0	-51.82	336.80	3.80	-48.02
CN(C)S(=O)(=O)[N-]C(=O)C1(C)CCOC2=CC=CC=C21	REAL250004749272	0	37	-1.0	-48.44	303.06	1.79	-46.65
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCCO1	REAL250004749273	0	37	-1.0	-51.93	312.84	1.14	-50.79
COC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CN=C1F	REAL250004749274	0	29	-1.0	-46.56	269.63	-0.76	-47.32
CC1=CC(Cl)=NC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749275	0	28	-1.0	-50.45	272.98	-0.31	-50.76
CC1=NN(CC(F)F)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749276	0	32	-1.0	-49.67	296.55	-0.12	-49.79
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1(C)CC1	REAL250004749277	0	36	-1.0	-50.23	303.28	3.05	-47.18
CCC(C)(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749278	0	41	-1.0	-48.91	316.96	3.10	-45.81
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004749279	0	40	-1.0	-43.64	293.28	1.76	-41.88
CN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCSCC1	REAL250004749280	0	31	-1.0	-40.93	276.80	0.13	-40.80
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC(C)(C)C	REAL250004749281	0	41	-1.0	-49.58	324.14	3.22	-46.36
CN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004749282	0	35	-1.0	-46.75	293.88	0.15	-46.60
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004749283	0	33	-1.0	-43.82	291.76	-0.76	-44.58
CC1=CC(C#N)=CC(C)=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749284	0	33	-1.0	-47.06	301.59	1.62	-45.44
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)O1	REAL250004749285	0	30	-1.0	-50.59	277.44	-0.25	-50.84
CC1=C(C)N2N=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C2C=C1	REAL250004749286	0	35	-1.0	-56.86	305.50	1.28	-55.58
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004749287	0	33	-1.0	-47.55	293.45	0.05	-47.50
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004749288	0	29	-1.0	-56.53	267.50	1.78	-54.75
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C2=NC=CC=C12	REAL250004749289	0	34	-1.0	-63.64	296.39	1.81	-61.83
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004749290	0	29	-1.0	-48.99	270.29	0.88	-48.11
C=CC1(CC(=O)[N-]S(=O)(=O)N(C)C)CCCCC1	REAL250004749291	0	39	-1.0	-45.63	298.40	1.82	-43.81
CN(C)S(=O)(=O)[N-]C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004749292	0	29	-1.0	-53.20	272.94	1.50	-51.70
CC1=C2C=C(C(=O)[N-]S(=O)(=O)N(C)C)OC2=CC=C1	REAL250004749293	0	32	-1.0	-51.84	290.08	1.37	-50.47
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004749294	0	35	-1.0	-55.72	303.40	0.25	-55.47
COC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C12	REAL250004749295	0	33	-1.0	-59.97	292.62	0.77	-59.20
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004749296	0	33	-1.0	-49.80	289.24	0.10	-49.70
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004749297	0	28	-1.0	-51.87	263.85	-1.09	-52.96
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004749298	0	33	-1.0	-47.31	284.11	0.91	-46.40
CC1=C(C=CC(=O)[N-]S(=O)(=O)N(C)C)SC=N1	REAL250004749299	0	29	-1.0	-48.50	276.73	-0.67	-49.17
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)C=C1	REAL250004749300	0	30	-1.0	-46.36	288.65	2.07	-44.29
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004749301	0	31	-1.0	-59.34	274.45	1.24	-58.10
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C(C(C)(C)C)O1	REAL250004749302	0	38	-1.0	-49.89	324.68	1.93	-47.96
CC1=CC(CCC(=O)[N-]S(=O)(=O)N(C)C)=NO1	REAL250004749303	0	31	-1.0	-48.19	279.45	0.01	-48.18
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749304	0	38	0.0	-38.89	289.30	0.76	-38.13
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749304	1	38	0.0	-39.00	289.14	0.73	-38.27
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749304	1	37	-1.0	-49.85	295.51	-1.17	-51.02
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004749305	0	29	-1.0	-45.31	273.20	-0.14	-45.45
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC(C2CC2)=C1	REAL250004749306	0	37	-1.0	-51.86	324.57	3.18	-48.68
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749307	0	33	-1.0	-44.96	279.09	-1.07	-46.03
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749308	0	35	-1.0	-48.60	296.03	2.09	-46.51
COC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=NC=N1	REAL250004749309	0	28	-1.0	-47.04	262.75	-3.18	-50.22
COC1=NC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004749310	0	28	-1.0	-49.82	262.59	-4.95	-54.77
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004749311	0	28	-1.0	-43.18	262.52	-3.33	-46.51
CC1=C(OCC(=O)[N-]S(=O)(=O)N(C)C)C(=O)C=CO1	REAL250004749312	0	32	-1.0	-61.08	294.05	0.29	-60.79
CN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004749313	0	31	-1.0	-43.00	265.16	0.11	-42.89
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004749314	0	27	-1.0	-46.77	263.88	-0.75	-47.52
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004749315	0	26	-1.0	-44.38	263.93	-0.46	-44.84
CN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004749316	0	32	-1.0	-49.75	266.93	0.67	-49.08
CCC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC(Cl)=N1	REAL250004749317	0	31	-1.0	-43.62	293.83	0.51	-43.11
CN(C)S(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004749318	0	38	-1.0	-49.79	296.15	1.18	-48.61
CCC1=NOC(COCC(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004749319	0	34	-1.0	-52.19	309.54	-2.35	-54.54
CC1=CN=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C)=C1	REAL250004749320	0	31	-1.0	-53.36	272.96	-0.14	-53.50
CC(C)C1(C(=O)[N-]S(=O)(=O)N(C)C)COC1	REAL250004749321	0	33	-1.0	-47.36	272.04	-1.45	-48.81
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C2=CC=CO2)=C1	REAL250004749322	0	32	-1.0	-51.42	297.27	0.40	-51.02
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)(F)F)=N1	REAL250004749323	0	27	-1.0	-44.07	269.95	-2.19	-46.26
CN(C)S(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004749324	0	30	-1.0	-49.86	291.72	-2.47	-52.33
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004749325	0	28	-1.0	-56.06	260.69	-1.11	-57.17
CCCC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC(=O)N1	REAL250004749326	0	35	-1.0	-52.15	308.11	-0.52	-52.67
CN(C)S(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004749327	0	37	-1.0	-49.95	288.78	-0.03	-49.98
CCOC1=CC=CC(CC(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004749328	0	35	-1.0	-53.71	309.49	-1.05	-54.76
CC1=CN=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1C	REAL250004749329	0	31	-1.0	-54.52	273.34	-0.22	-54.74
CN(C)S(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004749330	0	39	0.0	-66.06	317.50	0.91	-65.15
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004749331	0	25	-1.0	-39.26	257.12	-0.91	-40.17
CN(C)S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004749332	0	33	-1.0	-58.87	284.35	0.51	-58.36
CC1=NC2=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CNC2=N1	REAL250004749333	0	31	-1.0	-71.21	281.72	-0.69	-71.90
CC1=NC2=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CN=C2N1	REAL250004749333	1	31	-1.0	-60.12	281.12	-0.65	-60.77
CC1=NN(CC(=O)[N-]S(=O)(=O)N(C)C)C2=NC=CC=C12	REAL250004749334	0	34	-1.0	-60.20	307.45	0.43	-59.77
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004749335	0	33	-1.0	-46.65	290.41	0.68	-45.97
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)S1	REAL250004749336	0	33	-1.0	-49.45	305.73	2.52	-46.93
CN(C)S(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004749337	0	36	-1.0	-45.73	284.91	-0.65	-46.38
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004749338	0	30	-1.0	-49.53	279.08	-0.49	-50.02
CN(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)OC2	REAL250004749339	0	37	-1.0	-47.04	296.64	-0.24	-47.28
CC1CCC(C)(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004749340	0	38	-1.0	-49.08	299.07	1.51	-47.57
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N(C)C)SN=N1	REAL250004749341	0	30	-1.0	-41.06	279.99	-1.13	-42.19
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C=NN2C)NC1=O	REAL250004749342	0	32	-1.0	-55.76	292.30	-2.53	-58.29
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004749343	0	36	-1.0	-52.30	305.99	2.93	-49.37
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC(F)=CC(F)=C1	REAL250004749344	0	32	-1.0	-44.28	291.64	1.70	-42.58
CC1=NOC(CCC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749345	0	31	-1.0	-44.98	281.05	-0.03	-45.01
CN(C)S(=O)(=O)[N-]C(=O)C1=NOC=C1C1=CC=CC=C1	REAL250004749346	0	32	-1.0	-55.47	294.41	1.33	-54.14
CN(C)S(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004749347	0	38	-1.0	-48.35	304.82	1.69	-46.66
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004749348	0	39	-1.0	-47.20	314.09	2.26	-44.94
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N(C)C)CC(C)(C)C1	REAL250004749349	0	41	-1.0	-48.50	318.85	2.07	-46.43
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(OC)=N1	REAL250004749350	0	33	-1.0	-51.30	296.65	-2.81	-54.11
CC(C)CC(C(=O)[N-]S(=O)(=O)N(C)C)C(C)C	REAL250004749351	0	40	-1.0	-46.74	310.65	2.24	-44.50
CN(C)S(=O)(=O)[N-]C(=O)C1C2CCC(C2)C1(C)C	REAL250004749352	0	39	-1.0	-49.94	296.70	1.73	-48.21
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004749353	0	33	-1.0	-55.61	297.27	-2.23	-57.84
CN(C)S(=O)(=O)[N-]C(=O)CC(C(F)F)N1C=CC=N1	REAL250004749354	0	32	-1.0	-41.69	287.98	-0.38	-42.07
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N(C)C)CCC1	REAL250004749355	0	33	-1.0	-44.71	279.27	1.13	-43.58
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004749356	0	27	-1.0	-47.91	264.96	0.91	-47.00
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004749357	0	29	-1.0	-52.21	271.70	-4.48	-56.69
CN(C)S(=O)(=O)[N-]C(=O)CC(C(F)F)N1C=CN=C1	REAL250004749358	0	32	-1.0	-45.39	290.04	1.15	-44.24
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004749359	0	29	-1.0	-62.11	270.38	-4.67	-66.78
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=CN=C12	REAL250004749360	0	31	-1.0	-56.09	284.31	1.32	-54.77
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004749362	0	31	-1.0	-56.96	281.69	0.83	-56.13
CN(C)S(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004749363	0	32	-1.0	-44.38	284.07	1.12	-43.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)N=C1F	REAL250004749364	0	28	-1.0	-51.35	262.21	-0.87	-52.22
CN(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004749365	0	29	-1.0	-47.44	274.83	-1.54	-48.98
CN(C)S(=O)(=O)[N-]C(=O)CC1COCC(C)(C)O1	REAL250004749366	0	37	-1.0	-51.05	304.42	-0.66	-51.71
CN(C)S(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004749367	0	36	-1.0	-47.16	289.10	-0.62	-47.78
CN(C)S(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004749368	0	31	-1.0	-44.62	284.52	0.77	-43.85
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004749369	0	30	-1.0	-48.42	274.99	-1.37	-49.79
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL250004749370	0	37	-1.0	-55.13	315.44	1.10	-54.03
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=NC=N2)=N1	REAL250004749371	0	31	-1.0	-49.04	290.11	2.23	-46.81
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)(C)C	REAL250004749372	0	35	-1.0	-45.35	288.81	1.33	-44.02
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004749373	0	36	-1.0	-49.39	293.33	1.93	-47.46
COC1CCCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749374	0	33	-1.0	-52.82	277.17	-0.87	-53.69
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004749375	0	32	-1.0	-52.25	283.55	-0.01	-52.26
CCCCC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004749376	0	34	-1.0	-47.48	312.07	0.56	-46.92
CCC1=NC(C(=O)[N-]S(=O)(=O)N(C)C)=CS1	REAL250004749377	0	28	-1.0	-53.06	268.76	-1.28	-54.34
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004749378	0	36	-1.0	-47.39	288.29	1.82	-45.57
CN(C)S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004749379	0	36	-1.0	-45.74	287.91	1.75	-43.99
CN(C)S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004749380	0	36	-1.0	-50.29	291.27	1.61	-48.68
CN(C)S(=O)(=O)[N-]C(=O)[C@]12CCO[C@@H]1CCCCC2	REAL250004749382	0	40	-1.0	-47.56	287.82	0.39	-47.17
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(Cl)=N1	REAL250004749383	0	29	-1.0	-45.59	278.54	-2.34	-47.93
CCC1=NC2=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CNC2=N1	REAL250004749384	0	34	-1.0	-70.83	302.44	0.19	-70.64
CCC1=NC2=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CN=C2N1	REAL250004749384	1	34	-1.0	-60.15	302.54	-0.01	-60.16
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C2CCCCC2=N1	REAL250004749385	0	38	-1.0	-48.49	313.59	1.72	-46.77
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CS(=O)(=O)CC(=O)N1	REAL250004749386	0	30	-1.0	-47.84	280.55	-6.96	-54.80
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004749387	0	29	-1.0	-48.65	265.96	-0.16	-48.81
CSC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749388	0	33	-1.0	-51.14	300.19	1.92	-49.22
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004749389	0	30	-1.0	-51.67	276.17	0.73	-50.94
COC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C)C(C)=C1	REAL250004749390	0	36	-1.0	-48.27	308.98	0.79	-47.48
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004749391	0	29	-1.0	-53.75	271.82	-1.20	-54.95
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C(F)F)=C1	REAL250004749392	0	29	-1.0	-47.50	278.78	1.41	-46.09
CC(C)CC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004749393	0	34	-1.0	-47.56	307.38	0.26	-47.30
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCC(=O)C2=C1	REAL250004749394	0	34	-1.0	-54.15	299.85	0.22	-53.93
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004749395	0	28	-1.0	-50.22	266.44	-0.45	-50.67
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C(F)=C1	REAL250004749396	0	29	-1.0	-49.99	278.13	1.47	-48.52
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004749397	0	34	-1.0	-50.26	277.15	1.67	-48.59
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749398	0	36	-1.0	-48.75	289.90	1.66	-47.09
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749399	0	35	-1.0	-50.50	296.10	2.60	-47.90
COC12CCC(C(=O)[N-]S(=O)(=O)N(C)C)(CC1)CC2	REAL250004749400	0	40	-1.0	-46.56	310.21	0.12	-46.44
CC(=O)N1CSC[C@H]1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749401	0	31	-1.0	-58.20	279.15	-0.45	-58.65
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004749402	0	29	-1.0	-68.50	265.21	-0.09	-68.59
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2SC=NC2=C1	REAL250004749403	0	28	-1.0	-52.18	271.37	-0.21	-52.39
CN(C)S(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004749404	0	32	-1.0	-53.50	289.80	0.82	-52.68
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004749405	0	30	-1.0	-49.70	271.84	1.55	-48.15
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1Cl	REAL250004749406	0	30	-1.0	-50.94	286.18	1.98	-48.96
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004749407	0	30	-1.0	-48.14	278.25	1.62	-46.52
CC1=NC=C([N+](=O)[O-])N1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749408	0	31	-1.0	-48.59	288.61	1.38	-47.21
COC1=CC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749409	0	31	-1.0	-49.94	287.62	1.41	-48.53
CN(C)S(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004749410	0	39	-1.0	-48.32	310.63	1.52	-46.80
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCCC2	REAL250004749411	0	39	-1.0	-53.87	311.63	3.15	-50.72
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004749412	0	36	-1.0	-47.97	282.69	1.66	-46.31
COC1(C(=O)[N-]S(=O)(=O)N(C)C)CCCCCC1	REAL250004749413	0	39	-1.0	-47.68	298.84	0.26	-47.42
CC(=O)NC(C)(C(=O)[N-]S(=O)(=O)N(C)C)C(C)C	REAL250004749414	0	38	-1.0	-44.29	304.29	-1.26	-45.55
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004749415	0	36	-1.0	-52.65	300.58	2.95	-49.70
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N1C=CC=C1	REAL250004749416	0	34	-1.0	-53.17	299.17	3.56	-49.61
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004749417	0	36	-1.0	-49.88	306.03	2.95	-46.93
CC(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004749418	0	35	-1.0	-49.71	312.67	2.21	-47.50
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004749419	0	34	-1.0	-49.38	300.81	1.39	-47.99
CN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004749420	0	29	-1.0	-46.96	267.10	-1.36	-48.32
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC(=O)C2)C=C1	REAL250004749421	0	35	-1.0	-52.56	308.08	2.14	-50.42
COC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749422	0	30	-1.0	-50.43	284.80	1.61	-48.82
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=C2CCCCN12	REAL250004749423	0	35	-1.0	-48.83	307.85	2.21	-46.62
CN(C)S(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004749424	0	32	-1.0	-55.47	282.25	-0.84	-56.31
CN(C)S(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)C1CC1	REAL250004749425	0	39	-1.0	-47.00	323.30	4.29	-42.71
CN(C)S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004749426	0	36	-1.0	-47.33	290.30	1.89	-45.44
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](N2C=CC=C2)CC1	REAL250004749427	0	40	-1.0	-52.18	318.13	2.80	-49.38
CC1=CN=C2C(=C1)C=NN2CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749428	0	34	-1.0	-58.13	306.91	0.48	-57.65
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004749429	0	29	-1.0	-64.59	265.29	1.62	-62.97
CC1=CC=CN2N=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C12	REAL250004749430	0	32	-1.0	-59.33	290.17	0.62	-58.71
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCNC(=O)C2=C1	REAL250004749431	0	34	-1.0	-62.69	299.09	-1.09	-63.78
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004749432	0	31	-1.0	-45.81	283.77	-1.51	-47.32
CC1=CC2=CC=NC=C2C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749433	0	34	-1.0	-54.22	296.57	1.61	-52.61
CN(C)S(=O)(=O)[N-]C(=O)CCOCCOC(C)(C)C	REAL250004749434	0	42	-1.0	-46.32	347.30	-0.53	-46.85
CCOCCOCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749435	0	36	-1.0	-46.43	313.72	-1.72	-48.15
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCC(=O)NC2=C1	REAL250004749436	0	34	-1.0	-53.36	299.45	-0.37	-53.73
CC1=CC=CN2C(CC(=O)[N-]S(=O)(=O)N(C)C)=CN=C12	REAL250004749437	0	35	-1.0	-53.54	309.96	2.01	-51.53
CN(C)S(=O)(=O)[N-]C(=O)COC1(C)CCOCC1	REAL250004749438	0	37	-1.0	-49.71	301.76	-0.92	-50.63
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004749439	0	34	-1.0	-52.18	290.55	-0.25	-52.43
CN(C)S(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004749440	0	33	-1.0	-51.92	277.50	-3.06	-54.98
CC1=CSC(CC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749441	0	29	-1.0	-46.56	273.77	0.82	-45.74
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)N(C)C)C(C)(C)C	REAL250004749442	0	38	-1.0	-44.04	305.46	-0.89	-44.93
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OC(=O)NC2=C1	REAL250004749443	0	32	-1.0	-45.92	293.69	-1.46	-47.38
C=CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004749444	0	39	-1.0	-51.07	338.22	4.02	-47.05
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)CC1	REAL250004749445	0	36	-1.0	-45.09	307.53	2.06	-43.03
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004749446	0	30	-1.0	-42.79	273.40	0.93	-41.86
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004749447	0	33	-1.0	-52.23	283.31	2.50	-49.73
CN(C)S(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCCO1	REAL250004749448	0	38	-1.0	-47.96	310.15	-0.95	-48.91
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004749449	0	26	-1.0	-47.80	259.53	-1.08	-48.88
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1F	REAL250004749450	0	30	-1.0	-48.33	283.74	1.66	-46.67
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1C	REAL250004749451	0	33	-1.0	-50.39	289.08	0.51	-49.88
COC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CS1	REAL250004749452	0	27	-1.0	-56.06	260.66	-0.19	-56.25
CN(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004749453	0	30	-1.0	-46.78	270.73	0.93	-45.85
COCC1(CC(=O)[N-]S(=O)(=O)N(C)C)CCCC1	REAL250004749454	0	39	-1.0	-47.22	310.65	0.38	-46.84
CN(C)S(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004749455	0	29	-1.0	-61.44	272.95	-2.98	-64.42
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749456	0	32	-1.0	-47.29	279.75	-1.68	-48.97
CC(=O)NC1CCC(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004749457	0	39	-1.0	-53.49	323.77	-1.05	-54.54
C[C@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749458	0	41	-1.0	-47.15	321.76	2.50	-44.65
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2C(=C1)C=NN2C	REAL250004749459	0	35	-1.0	-49.18	311.36	1.02	-48.16
CC1=CC(COCC(=O)[N-]S(=O)(=O)N(C)C)=NO1	REAL250004749460	0	32	-1.0	-49.09	292.57	-0.38	-49.47
CC1=CC=CC2=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CN=C12	REAL250004749461	0	34	-1.0	-49.82	300.93	1.67	-48.15
CCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C)=N1	REAL250004749462	0	35	-1.0	-50.14	305.18	0.36	-49.78
CCCN1N=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1C	REAL250004749463	0	35	-1.0	-49.66	303.71	0.27	-49.39
COC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N(C)C)C(C)=C1	REAL250004749464	0	37	-1.0	-49.60	318.86	1.38	-48.22
CN(C)S(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004749465	0	26	-1.0	-48.45	256.14	-1.15	-49.60
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004749466	0	36	-1.0	-44.74	290.29	-0.52	-45.26
CC(=O)N[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004749467	0	39	-1.0	-48.74	319.37	-0.65	-49.39
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004749468	0	40	-1.0	-47.54	327.16	3.01	-44.53
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749469	0	33	-1.0	-50.73	287.33	2.41	-48.32
CN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004749470	0	39	-1.0	-49.96	297.66	1.61	-48.35
CN(C)S(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004749471	0	37	-1.0	-52.49	298.39	1.31	-51.18
CN(C)S(=O)(=O)[N-]C(=O)[C@]12CC(=O)N[C@H]1CCCC2	REAL250004749472	0	37	-1.0	-50.10	301.08	-1.96	-52.06
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004749473	0	35	-1.0	-47.49	300.43	1.18	-46.31
CN(C)S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004749474	0	27	-1.0	-48.55	262.63	-1.02	-49.57
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)N(C)C)SC2=N1	REAL250004749475	0	29	-1.0	-45.27	281.18	0.79	-44.48
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C2CCC2)C=C1	REAL250004749476	0	39	-1.0	-46.95	327.73	3.64	-43.31
CN(C)S(=O)(=O)[N-]C(=O)C=C1C2CC3CC(C2)CC1C3	REAL250004749477	0	41	-1.0	-51.07	313.77	2.90	-48.17
CC1=CC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749478	0	35	-1.0	-47.16	299.74	1.44	-45.72
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)NC2=C1	REAL250004749479	0	33	-1.0	-53.40	293.08	-2.44	-55.84
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004749480	0	32	-1.0	-48.20	285.68	0.61	-47.59
CC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004749481	0	38	-1.0	-46.33	318.98	2.93	-43.40
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C(C)O1	REAL250004749482	0	32	-1.0	-50.54	283.76	0.75	-49.79
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2(F)F)N=C1	REAL250004749483	0	30	-1.0	-50.68	284.04	-0.26	-50.94
CCC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C(C)O1	REAL250004749484	0	32	-1.0	-49.69	283.76	0.76	-48.93
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749485	0	34	-1.0	-53.29	285.36	0.59	-52.70
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004749486	0	31	-1.0	-46.84	277.48	-1.41	-48.25
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749487	0	30	-1.0	-43.19	262.03	-1.82	-45.01
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004749488	0	33	-1.0	-56.33	295.50	0.13	-56.20
CN(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)NCC2	REAL250004749489	0	31	-1.0	-69.26	278.82	-1.60	-70.86
CN(C)S(=O)(=O)[N-]C(=O)COCCC1=CC=CS1	REAL250004749490	0	33	-1.0	-47.76	308.17	1.33	-46.43
COC(C(=O)[N-]S(=O)(=O)N(C)C)C1CCCOC1	REAL250004749491	0	37	-1.0	-49.11	303.84	-0.36	-49.47
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004749492	0	33	-1.0	-56.01	292.40	2.26	-53.75
CN(C)S(=O)(=O)[N-]C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004749493	0	29	-1.0	-53.34	271.39	0.87	-52.47
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749494	0	40	-1.0	-46.19	314.34	1.79	-44.40
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004749495	0	36	-1.0	-49.21	311.23	3.08	-46.13
CC1OC2=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C2C1C	REAL250004749496	0	37	-1.0	-49.64	312.17	1.61	-48.03
CCCC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C(C)O1	REAL250004749497	0	35	-1.0	-49.29	305.26	1.54	-47.75
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004749498	0	32	-1.0	-57.00	285.96	-0.09	-57.09
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004749499	0	32	-1.0	-53.15	282.54	-2.21	-55.36
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(F)F)O1	REAL250004749500	0	30	-1.0	-46.95	289.62	0.84	-46.11
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)N=C1	REAL250004749501	0	31	-1.0	-44.46	295.84	0.45	-44.01
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004749502	0	37	-1.0	-48.36	311.83	0.91	-47.45
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC12CCOCC2	REAL250004749503	0	40	-1.0	-50.71	308.19	0.21	-50.50
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004749504	0	30	-1.0	-51.20	275.91	-1.04	-52.24
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N(C)C)N(C)N=C1	REAL250004749505	0	35	-1.0	-47.38	297.83	0.62	-46.76
CN(C)S(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004749506	0	26	-1.0	-44.74	255.68	0.18	-44.56
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC2=CC=CN=C2C=C1	REAL250004749507	0	34	-1.0	-50.02	303.85	1.36	-48.66
CSC(C(=O)[N-]S(=O)(=O)N(C)C)C(C)C	REAL250004749508	0	32	-1.0	-45.53	281.82	0.37	-45.16
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004749509	0	28	-1.0	-45.29	267.28	-6.48	-51.77
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CCC2)=NN1C	REAL250004749510	0	36	-1.0	-46.53	305.91	1.12	-45.41
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC(C)=N1	REAL250004749511	0	31	-1.0	-47.91	277.90	-0.11	-48.02
CN(C)S(=O)(=O)[N-]C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004749512	0	33	-1.0	-47.56	295.27	2.40	-45.16
CC1=NC2=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CN2C(C)=C1	REAL250004749513	0	35	-1.0	-70.28	311.03	2.21	-68.07
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=C(F)C=C1	REAL250004749514	0	32	-1.0	-44.87	285.30	1.65	-43.22
CN(C)S(=O)(=O)[N-]C(=O)CSCCC(F)(F)F	REAL250004749515	0	29	-1.0	-45.16	286.05	0.57	-44.59
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004749516	0	32	-1.0	-51.48	276.30	0.68	-50.80
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)OCC(F)(F)F	REAL250004749517	0	32	-1.0	-50.72	290.59	-0.05	-50.77
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(F)(F)F	REAL250004749518	0	32	-1.0	-46.18	282.73	0.85	-45.33
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C)N=C1	REAL250004749519	0	35	-1.0	-51.83	306.02	-0.33	-52.16
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C2=CC=CC=C2N=C1	REAL250004749520	0	34	-1.0	-53.25	299.70	1.06	-52.19
COCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCCO1	REAL250004749521	0	34	-1.0	-52.13	290.19	-2.43	-54.56
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C2=NC=CC=C2C=C1	REAL250004749522	0	34	-1.0	-65.95	301.46	1.20	-64.75
CN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004749523	0	39	-1.0	-49.96	297.66	1.61	-48.35
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC1S(C)(=O)=O	REAL250004749524	0	35	-1.0	-65.61	296.03	-1.13	-66.74
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=NN(C)C=C1	REAL250004749525	0	35	-1.0	-51.32	301.63	-0.11	-51.43
CCC1=NN(C)C(CC)=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749526	0	38	-1.0	-53.61	327.80	0.61	-53.00
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004749527	0	29	-1.0	-46.79	273.19	-0.26	-47.05
CN(C)S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004749528	0	29	-1.0	-44.26	264.52	-1.37	-45.63
CN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004749529	0	36	-1.0	-49.82	284.59	1.38	-48.44
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004749530	0	28	-1.0	-46.13	261.62	0.87	-45.26
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004749531	0	34	-1.0	-47.87	271.13	-0.89	-48.76
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004749532	0	30	-1.0	-46.22	277.35	-0.81	-47.03
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(SC=C2)S1	REAL250004749533	0	26	-1.0	-48.44	268.21	0.85	-47.59
CN(C)S(=O)(=O)[N-]C(=O)COCC1=CC=C(C#N)C=C1	REAL250004749534	0	34	-1.0	-49.65	317.24	1.84	-47.81
CC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749535	0	29	-1.0	-51.17	273.46	1.63	-49.54
CCC(CCOC)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749536	0	35	-1.0	-46.92	291.72	-0.85	-47.77
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004749537	0	29	-1.0	-43.52	266.92	-0.41	-43.93
CCC(CC(=O)[N-]S(=O)(=O)N(C)C)CC1=CC=CC=C1	REAL250004749538	0	41	-1.0	-47.54	335.38	3.72	-43.82
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)N=CS1	REAL250004749539	0	28	-1.0	-53.37	264.58	-1.22	-54.59
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004749540	0	26	-1.0	-51.04	256.18	0.07	-50.97
CC1=NC=C(CCC(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004749541	0	31	-1.0	-45.88	290.83	-0.25	-46.13
CN(C)S(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2C1	REAL250004749542	0	36	-1.0	-49.57	303.64	2.64	-46.93
CC1=CC=CC2=C(C(=O)[N-]S(=O)(=O)N(C)C)N=CC=C12	REAL250004749543	0	34	-1.0	-56.48	294.16	1.33	-55.15
CCCN1C=CC(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004749544	0	32	-1.0	-56.83	286.25	-0.28	-57.11
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749545	0	35	-1.0	-46.69	298.47	0.87	-45.82
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=C(F)C=C21	REAL250004749546	0	31	-1.0	-56.19	282.66	1.03	-55.16
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749547	0	28	-1.0	-41.39	256.47	-0.30	-41.69
CN(C)S(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004749548	0	32	-1.0	-45.24	275.52	0.57	-44.67
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004749549	0	30	-1.0	-42.15	266.96	0.78	-41.37
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004749550	0	33	-1.0	-52.33	285.47	1.03	-51.30
CN(C)S(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004749551	0	32	-1.0	-46.64	269.22	-5.92	-52.56
CCC1CC(C(=O)[N-]S(=O)(=O)N(C)C)CCC1=O	REAL250004749552	0	37	-1.0	-45.63	302.82	1.14	-44.49
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=C1F	REAL250004749553	0	29	-1.0	-58.56	275.02	0.61	-57.95
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CC(=O)NC2=C1	REAL250004749554	0	31	-1.0	-46.36	286.11	-2.36	-48.72
CN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCOCC2	REAL250004749555	0	35	-1.0	-44.92	300.49	-0.29	-45.21
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CC=CN=C1	REAL250004749556	0	36	-1.0	-46.73	309.16	-0.49	-47.22
CN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004749557	0	31	-1.0	-45.19	279.63	1.00	-44.19
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004749558	0	34	-1.0	-47.62	284.65	-0.87	-48.49
COCC1(CC(=O)[N-]S(=O)(=O)N(C)C)CCOCC1	REAL250004749559	0	40	-1.0	-45.16	313.32	-1.63	-46.79
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004749560	0	32	-1.0	-55.28	280.14	0.46	-54.82
CN(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)CC1(C)C	REAL250004749561	0	36	-1.0	-43.73	291.05	-2.46	-46.19
CN(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004749562	0	33	-1.0	-52.91	284.10	1.04	-51.87
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004749563	0	38	-1.0	-47.91	302.21	1.59	-46.32
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004749564	0	36	-1.0	-48.99	290.97	1.60	-47.39
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004749565	0	32	-1.0	-54.82	285.16	0.57	-54.25
CC1=CC(C2CCC2)=NC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749566	0	38	-1.0	-47.49	316.59	1.87	-45.62
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749567	0	29	-1.0	-53.80	262.16	-0.79	-54.59
CN(C)S(=O)(=O)[N-]C(=O)C1=NN2CCNC(=O)C2=C1	REAL250004749568	0	31	-1.0	-60.35	282.54	-4.32	-64.67
CC1=CC2=NC=CN=C2C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749569	0	33	-1.0	-50.84	290.65	-0.38	-51.22
CC(=O)OCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749570	0	31	-1.0	-47.68	279.64	-0.16	-47.84
CC(=O)NC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749571	0	38	-1.0	-44.16	309.81	-1.54	-45.70
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2C(CC1)C2(F)F	REAL250004749572	0	36	-1.0	-51.11	292.93	1.80	-49.31
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)N(C)C)CC=CC1	REAL250004749573	0	36	-1.0	-47.35	310.45	1.46	-45.89
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004749574	0	34	-1.0	-48.38	302.69	-2.06	-50.44
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004749575	0	31	-1.0	-45.75	280.32	-2.13	-47.88
CN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H](C2CC2)O1	REAL250004749576	0	40	-1.0	-52.06	325.93	2.49	-49.57
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC2CCC2)C=C1	REAL250004749577	0	39	-1.0	-50.52	330.74	3.97	-46.55
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004749578	0	30	-1.0	-53.28	275.51	-4.23	-57.51
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004749579	0	29	-1.0	-54.45	270.52	-0.86	-55.31
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004749580	0	31	-1.0	-44.61	284.66	0.00	-44.61
CN(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)OC(C)(C)C1	REAL250004749581	0	42	-1.0	-46.68	330.08	0.85	-45.83
CN(C)S(=O)(=O)[N-]C(=O)C12OC3C4COCC3C1C42	REAL250004749582	0	34	-1.0	-53.77	285.60	-1.94	-55.71
CCCC(CC)CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749583	0	37	-1.0	-46.47	297.94	1.47	-45.00
CN(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004749584	0	28	-1.0	-49.09	268.65	-0.04	-49.13
CC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)N(C)C)C2=C1	REAL250004749585	0	32	-1.0	-54.07	288.28	1.39	-52.68
CC1=CC=C2C(C(=O)[N-]S(=O)(=O)N(C)C)=COC2=C1	REAL250004749586	0	32	-1.0	-52.80	288.26	1.40	-51.40
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2N=C1	REAL250004749587	0	34	-1.0	-50.02	303.08	1.39	-48.63
CN(C)S(=O)(=O)[N-]C(=O)CN1N=NC(C(C)(C)C)=N1	REAL250004749588	0	36	-1.0	-49.29	316.05	-1.32	-50.61
CN(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004749589	0	27	-1.0	-47.00	257.97	0.45	-46.55
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C2CC2(F)F)C=C1	REAL250004749590	0	30	-1.0	-60.73	287.05	-0.22	-60.95
CN(C)S(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004749591	0	29	-1.0	-44.59	272.30	1.15	-43.44
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749592	0	31	-1.0	-42.48	286.98	-3.38	-45.86
COCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)OC=C1	REAL250004749593	0	30	-1.0	-49.53	274.19	-1.84	-51.37
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004749594	0	31	-1.0	-52.98	288.61	-1.61	-54.59
CN(C)S(=O)(=O)[N-]C(=O)C1=CN2N=CC(C#N)=C2N=C1	REAL250004749595	0	29	-1.0	-41.81	283.94	-0.21	-42.02
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(S1)N(C)N=C2	REAL250004749596	0	29	-1.0	-48.79	280.41	-0.53	-49.32
CN(C)S(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004749597	0	37	-1.0	-45.91	269.24	3.05	-42.86
COC1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749598	0	29	-1.0	-48.02	264.16	-2.08	-50.10
CN(C)S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004749599	0	28	-1.0	-47.65	253.86	-4.57	-52.22
CC1=CNC(CCC(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004749600	0	32	-1.0	-48.96	285.43	-0.92	-49.88
COC(C(=O)[N-]S(=O)(=O)N(C)C)C1CC(F)(F)C1	REAL250004749601	0	33	-1.0	-46.48	296.75	0.47	-46.01
CN(C)S(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004749602	0	34	-1.0	-47.84	289.50	-1.31	-49.15
CN(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004749603	0	41	-1.0	-47.96	310.60	1.65	-46.31
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2C(=C1)CCN2C	REAL250004749604	0	38	-1.0	-48.35	323.49	0.84	-47.51
CC1=CC(CCC(=O)[N-]S(=O)(=O)N(C)C)=NN1C	REAL250004749605	0	35	-1.0	-51.23	306.53	0.05	-51.18
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004749606	0	26	-1.0	-49.17	249.95	-1.96	-51.13
CN(C)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004749607	0	29	-1.0	-45.45	259.06	0.14	-45.31
CN(C)S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004749608	0	35	-1.0	-44.98	289.60	0.59	-44.39
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004749609	0	31	-1.0	-49.16	282.59	-2.11	-51.27
CN(C)S(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004749610	0	24	-1.0	-49.90	247.86	-1.75	-51.65
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=NN1CC	REAL250004749611	0	35	-1.0	-50.92	303.69	0.21	-50.71
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1F	REAL250004749612	0	30	-1.0	-46.33	288.19	1.46	-44.87
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004749613	0	34	-1.0	-51.24	293.35	0.54	-50.70
CCOCC1=NC(C(=O)[N-]S(=O)(=O)N(C)C)=CS1	REAL250004749614	0	32	-1.0	-54.11	302.79	-2.02	-56.13
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1F	REAL250004749615	0	31	-1.0	-52.12	284.68	0.91	-51.21
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004749616	0	31	-1.0	-48.28	274.75	-3.60	-51.88
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004749617	0	31	-1.0	-41.55	272.06	-1.93	-43.48
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749618	0	30	-1.0	-48.30	272.42	-2.82	-51.12
CN(C)S(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004749619	0	31	-1.0	-48.72	283.77	-1.06	-49.78
CCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004749620	0	29	-1.0	-55.68	279.04	-0.48	-56.16
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004749621	0	28	-1.0	-48.05	264.26	-0.15	-48.20
COC1=NSC(C=CC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749622	0	30	-1.0	-44.26	291.80	-2.42	-46.68
CCC(C(=O)[N-]S(=O)(=O)N(C)C)C1CCOCC1	REAL250004749623	0	39	-1.0	-48.27	302.10	0.04	-48.23
CN(C)S(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004749624	0	36	-1.0	-47.40	301.45	-1.97	-49.37
CN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004749625	0	32	-1.0	-46.08	283.67	0.46	-45.62
CN(C)S(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004749626	0	35	-1.0	-45.42	294.60	1.43	-43.99
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004749627	0	34	-1.0	-50.45	283.77	-0.57	-51.02
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCCC2=C1	REAL250004749628	0	34	-1.0	-50.87	299.18	-1.09	-51.96
CC(C)N1CC(C(=O)[N-]S(=O)(=O)N(C)C)CCC1=O	REAL250004749629	0	39	-1.0	-43.26	315.38	0.12	-43.14
CN(C)S(=O)(=O)[N-]C(=O)CC1CCCC2(CCC2)O1	REAL250004749630	0	40	-1.0	-52.69	321.04	1.92	-50.77
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004749631	0	31	-1.0	-61.17	282.55	-2.11	-63.28
CN(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)CC12CCC2	REAL250004749632	0	37	-1.0	-50.17	300.73	-1.71	-51.88
COC1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)N(C)C)C[C@H]12	REAL250004749633	0	37	-1.0	-47.56	303.58	0.04	-47.52
CC1=CC2=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CC=C2O1	REAL250004749634	0	32	-1.0	-55.43	286.65	1.59	-53.84
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004749635	0	33	-1.0	-48.81	285.12	2.04	-46.77
CN(C)S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2(C)C	REAL250004749636	0	42	-1.0	-47.69	315.69	2.42	-45.27
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004749637	0	39	-1.0	-47.84	308.73	2.21	-45.63
CCC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749638	0	37	-1.0	-59.03	316.60	2.72	-56.31
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004749639	0	29	-1.0	-51.52	271.41	1.82	-49.70
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OCC2CC2)=C1	REAL250004749640	0	37	-1.0	-52.73	322.60	2.27	-50.46
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(F)F)=C1	REAL250004749641	0	32	-1.0	-50.93	293.54	1.94	-48.99
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004749642	0	29	-1.0	-50.98	275.66	1.87	-49.11
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C)=CO1	REAL250004749643	0	32	-1.0	-53.01	287.29	0.54	-52.47
CN(C)S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004749644	0	36	-1.0	-50.66	285.52	1.54	-49.12
CC1=NC=C2CC(C(=O)[N-]S(=O)(=O)N(C)C)CCC2=N1	REAL250004749645	0	37	-1.0	-45.41	314.51	0.62	-44.79
COC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC(C)=N1	REAL250004749646	0	32	-1.0	-47.08	288.59	-2.23	-49.31
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749647	0	38	-1.0	-44.49	303.80	-0.54	-45.03
CN(C)S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004749648	0	31	-1.0	-49.93	266.96	-1.96	-51.89
CN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004749649	0	34	-1.0	-43.98	279.65	0.47	-43.51
CN(C)S(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004749650	0	26	-1.0	-43.01	257.77	0.09	-42.92
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C(C)C=N1	REAL250004749651	0	31	-1.0	-46.50	272.58	-0.06	-46.56
CC1=CC(F)=CC(C(C)C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749652	0	35	-1.0	-48.90	306.75	2.29	-46.61
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004749653	0	33	-1.0	-53.17	283.05	-0.11	-53.28
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004749654	0	32	-1.0	-49.56	279.29	0.57	-48.99
CC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749655	0	34	-1.0	-43.75	298.35	0.75	-43.00
CN(C)S(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004749656	0	36	-1.0	-51.16	293.62	0.01	-51.15
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)N(C)C)N1C	REAL250004749657	0	34	-1.0	-50.84	297.95	0.73	-50.11
CCC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C)=N1	REAL250004749658	0	33	-1.0	-42.96	288.46	-0.28	-43.24
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004749659	0	37	-1.0	-49.43	292.67	-0.28	-49.71
CN(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C1C2C1(F)F	REAL250004749660	0	34	-1.0	-46.46	282.70	1.52	-44.94
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004749661	0	33	-1.0	-48.98	281.44	1.28	-47.70
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=NC(C)=N1	REAL250004749662	0	30	-1.0	-49.27	273.98	-1.09	-50.36
CCC1=NN(C)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1Cl	REAL250004749663	0	32	-1.0	-45.42	296.78	0.43	-44.99
CN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)NC2=NC=CC=C21	REAL250004749664	0	33	-1.0	-52.26	293.50	-1.55	-53.81
CN(C)S(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004749665	0	37	-1.0	-47.03	302.33	0.77	-46.26
CN(C)S(=O)(=O)[N-]C(=O)C1=C2COC(C)(C)C2=NN1	REAL250004749666	0	34	-1.0	-44.34	297.31	-2.62	-46.96
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004749667	0	28	-1.0	-49.90	264.06	-1.81	-51.71
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CCCC2)N=C1	REAL250004749668	0	36	-1.0	-49.57	306.74	0.77	-48.80
CN(C)S(=O)(=O)[N-]C(=O)CCN1C=CC2=CC=CN=C21	REAL250004749669	0	35	-1.0	-50.71	311.03	2.21	-48.50
CCCC1=NC(C(=O)[N-]S(=O)(=O)N(C)C)=CS1	REAL250004749670	0	31	-1.0	-53.15	290.16	-0.50	-53.65
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1Cl	REAL250004749671	0	29	-1.0	-45.29	276.12	-0.34	-45.63
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004749672	0	25	-1.0	-38.82	247.21	-1.36	-40.18
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004749673	0	33	-1.0	-48.26	283.51	2.15	-46.11
COC1=CC=NC(C(=O)[N-]S(=O)(=O)N(C)C)=C1F	REAL250004749674	0	29	-1.0	-58.52	269.63	-2.05	-60.57
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004749675	0	27	-1.0	-64.17	264.21	-1.31	-65.48
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004749676	0	31	-1.0	-53.80	275.36	0.30	-53.50
CN(C)S(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004749677	0	34	-1.0	-46.66	279.11	-0.72	-47.38
COC1=CC=C(C(C)=CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004749678	0	37	-1.0	-47.83	321.38	1.66	-46.17
CN(C)S(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004749679	0	31	-1.0	-49.41	285.75	-1.41	-50.82
CC1=CC(=O)N(CCC(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004749680	0	34	-1.0	-51.31	304.57	0.41	-50.90
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004749681	0	27	-1.0	-46.46	259.59	-0.80	-47.26
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749682	0	32	-1.0	-43.17	281.43	1.08	-42.09
CN(C)S(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004749683	0	34	-1.0	-49.92	305.86	1.21	-48.71
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(F)=CC=C21	REAL250004749684	0	32	-1.0	-50.21	287.44	2.80	-47.41
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004749685	0	28	-1.0	-48.59	261.94	-2.28	-50.87
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1(F)F	REAL250004749686	0	30	-1.0	-45.10	280.55	0.57	-44.53
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004749687	0	39	-1.0	-49.97	319.35	0.44	-49.53
CCC(CC(=O)[N-]S(=O)(=O)N(C)C)C1CCC1	REAL250004749688	0	38	-1.0	-46.94	301.73	1.92	-45.02
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749689	0	32	-1.0	-48.65	284.65	0.29	-48.36
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749690	0	32	-1.0	-47.22	284.76	0.34	-46.88
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC(Cl)=C1	REAL250004749691	0	29	-1.0	-46.11	283.85	0.24	-45.87
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749692	0	30	-1.0	-48.70	275.28	1.40	-47.30
COC1=CSC(C(=O)[N-]S(=O)(=O)N(C)C)=C1OC	REAL250004749693	0	31	-1.0	-52.73	291.55	-0.63	-53.36
CN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004749694	0	36	-1.0	-48.33	281.69	1.40	-46.93
CC1=CC2=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C2C=C1	REAL250004749695	0	34	-1.0	-49.38	302.19	1.49	-47.89
COC1=C(F)C=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1F	REAL250004749696	0	30	-1.0	-49.76	283.62	0.01	-49.75
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C2=COC=C2)=C1	REAL250004749697	0	32	-1.0	-48.61	293.79	0.24	-48.37
CN(C)S(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)C1(C)C	REAL250004749698	0	35	-1.0	-49.59	296.71	-2.75	-52.34
CCCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)OC=N1	REAL250004749699	0	31	-1.0	-48.50	277.69	-2.83	-51.33
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004749700	0	31	-1.0	-54.38	273.83	-0.21	-54.59
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004749701	0	32	-1.0	-46.30	279.57	-1.33	-47.63
CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004749702	0	38	-1.0	-46.68	325.53	3.31	-43.37
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC1=O	REAL250004749703	0	35	-1.0	-55.40	303.00	0.58	-54.82
C=CC1(CC(=O)[N-]S(=O)(=O)N(C)C)CCOCC1	REAL250004749704	0	37	-1.0	-44.64	290.83	-0.55	-45.19
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2=NN(C)C=C2)C=N1	REAL250004749705	0	33	-1.0	-63.61	305.70	1.49	-62.12
CC(=CC1=CC=C(F)C=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749706	0	33	-1.0	-47.04	293.22	2.30	-44.74
CCCCC1=NC(C(=O)[N-]S(=O)(=O)N(C)C)=CS1	REAL250004749707	0	34	-1.0	-52.87	311.76	0.28	-52.59
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CF)C=C1	REAL250004749708	0	31	-1.0	-53.13	289.14	1.05	-52.08
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004749709	0	29	-1.0	-57.00	263.37	-1.33	-58.33
CN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)(C)CC1	REAL250004749710	0	41	-1.0	-49.26	311.46	1.86	-47.40
CN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC1C(F)(F)F	REAL250004749711	0	27	-1.0	-44.95	261.49	0.23	-44.72
CN(C)S(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004749712	0	34	-1.0	-51.51	274.92	-0.86	-52.37
CN(C)S(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004749713	0	35	-1.0	-52.89	283.22	-1.33	-54.22
CC(=O)CC1(C(=O)[N-]S(=O)(=O)N(C)C)CCCC1	REAL250004749714	0	37	-1.0	-59.70	304.18	1.30	-58.40
CN(C)S(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004749715	0	37	-1.0	-45.01	305.02	0.79	-44.22
CCC1=CN2C(=N1)C=CC=C2C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749716	0	35	-1.0	-48.70	305.57	2.56	-46.14
CN(C)S(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004749717	0	36	-1.0	-56.96	298.26	1.32	-55.64
CN(C)S(=O)(=O)[N-]C(=O)CC1CCN2C=NC=C2C1	REAL250004749718	0	36	-1.0	-51.71	301.33	1.93	-49.78
CN(C)S(=O)(=O)[N-]C(=O)CCCCCN1C=NN=N1	REAL250004749719	0	36	-1.0	-56.70	316.56	0.62	-56.08
CN(C)S(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004749720	0	30	-1.0	-46.10	278.95	-0.84	-46.94
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)NCC2=C1	REAL250004749721	0	33	-1.0	-48.97	293.90	-2.46	-51.43
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CCOC2)C=C1	REAL250004749722	0	37	-1.0	-49.66	312.95	1.13	-48.53
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004749723	0	35	-1.0	-49.69	291.73	1.13	-48.56
CC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C12	REAL250004749724	0	32	-1.0	-55.24	279.65	0.80	-54.44
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004749725	0	28	-1.0	-57.42	259.67	-0.89	-58.31
CC1=C2N=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CN2N=C1	REAL250004749726	0	31	-1.0	-49.63	283.89	-0.05	-49.68
CN(C)S(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004749727	0	28	-1.0	-57.35	269.60	0.63	-56.72
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004749728	0	28	-1.0	-51.25	269.59	-0.54	-51.79
C#CCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCCC1	REAL250004749729	0	34	-1.0	-49.90	287.19	2.06	-47.84
CN(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004749730	0	30	-1.0	-44.58	268.72	-1.59	-46.17
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CS2	REAL250004749731	0	32	-1.0	-53.48	285.87	0.21	-53.27
CN(C)S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004749732	0	29	-1.0	-43.59	264.82	1.16	-42.43
CN(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CCC1(C)C	REAL250004749733	0	38	-1.0	-43.98	299.09	1.57	-42.41
CC1=C(C#N)C(C(=O)[N-]S(=O)(=O)N(C)C)=C(C)S1	REAL250004749734	0	30	-1.0	-57.29	293.22	0.99	-56.30
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749735	0	32	-1.0	-51.95	286.09	0.62	-51.33
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C([N+](=O)[O-])=C1	REAL250004749736	0	31	-1.0	-61.81	286.22	2.34	-59.47
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749737	0	29	-1.0	-49.66	268.14	0.72	-48.94
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=NNC1=O	REAL250004749738	0	28	-1.0	-42.87	260.13	-3.51	-46.38
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004749739	0	28	-1.0	-60.00	261.53	-1.33	-61.33
CC1CCC(CC(=O)[N-]S(=O)(=O)N(C)C)CC1C	REAL250004749740	0	41	-1.0	-47.07	310.16	2.03	-45.04
CN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004749741	0	30	-1.0	-51.13	271.37	-1.11	-52.24
CN(C)S(=O)(=O)[N-]C(=O)C1CCCN1C1=CN=CC=N1	REAL250004749742	0	36	-1.0	-48.30	302.11	-2.24	-50.54
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004749743	0	30	-1.0	-49.70	271.84	1.55	-48.15
COC(=O)C1(C(=O)[N-]S(=O)(=O)N(C)C)CC1C	REAL250004749744	0	32	-1.0	-46.83	280.90	0.33	-46.50
CN(C)S(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004749745	0	26	-1.0	-43.65	255.61	0.72	-42.93
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC2=C1N(C)N=N2	REAL250004749746	0	35	-1.0	-46.03	295.19	-1.22	-47.25
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1F	REAL250004749747	0	35	-1.0	-56.26	302.98	2.40	-53.86
CC(C)C1=CC=C(F)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749748	0	35	-1.0	-54.39	304.34	2.44	-51.95
CN(C)S(=O)(=O)[N-]C(=O)C1=C(F)C2=CC=CC=C2C=C1	REAL250004749749	0	32	-1.0	-56.82	289.37	2.76	-54.06
CN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1=CC=CC=C1	REAL250004749750	0	32	-1.0	-48.48	291.73	1.31	-47.17
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749751	0	29	-1.0	-41.78	271.70	-0.39	-42.17
CCN1C(=O)N(CC(=O)[N-]S(=O)(=O)N(C)C)N=C1C	REAL250004749752	0	35	-1.0	-61.54	312.67	0.27	-61.27
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004749753	0	34	-1.0	-49.35	300.47	-1.98	-51.33
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004749754	0	31	-1.0	-50.01	278.87	2.13	-47.88
COCC1(C(=O)[N-]S(=O)(=O)N(C)C)CC=CCC1	REAL250004749755	0	37	-1.0	-51.30	304.94	-0.04	-51.34
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCOC1	REAL250004749756	0	37	-1.0	-48.24	307.40	1.03	-47.21
CN(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004749757	0	34	-1.0	-49.13	284.87	0.10	-49.03
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004749758	0	28	-1.0	-63.30	258.50	-0.76	-64.06
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749759	0	41	-1.0	-46.09	329.51	3.21	-42.88
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749760	0	38	-1.0	-46.82	310.98	2.22	-44.60
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOC(=O)C2=C1	REAL250004749761	0	33	-1.0	-59.43	295.34	1.40	-58.03
CC(C)COC(C(=O)[N-]S(=O)(=O)N(C)C)C(C)C	REAL250004749762	0	41	-1.0	-49.46	331.95	2.38	-47.08
CNC(=O)N1CCC(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004749763	0	38	-1.0	-52.53	312.80	-1.60	-54.13
CC1=CC2=CC=CN=C2C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749764	0	34	-1.0	-63.34	299.19	1.97	-61.37
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004749765	0	28	-1.0	-53.70	260.46	1.56	-52.14
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)N(C)C)C2	REAL250004749766	0	34	-1.0	-45.86	283.88	-0.53	-46.39
CN(C)S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004749767	0	32	-1.0	-46.60	268.95	-1.09	-47.69
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004749768	0	32	-1.0	-45.05	283.82	0.70	-44.35
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C2=CC=CN=C2C=C1	REAL250004749769	0	34	-1.0	-53.35	300.18	1.01	-52.34
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749770	0	28	-1.0	-51.77	266.02	1.69	-50.08
C[C@@H](C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=C(F)C=C1	REAL250004749771	0	32	-1.0	-45.35	286.06	1.59	-43.76
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004749772	0	36	-1.0	-50.15	306.34	2.80	-47.35
CCC(CC(=O)[N-]S(=O)(=O)N(C)C)CC(F)(F)F	REAL250004749773	0	34	-1.0	-46.22	287.17	0.88	-45.34
CN(C)S(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004749774	0	34	-1.0	-47.05	273.18	-1.01	-48.06
CN(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004749775	0	34	-1.0	-47.11	284.41	-0.95	-48.06
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004749776	0	30	-1.0	-47.37	267.44	0.79	-46.58
CN(C)S(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004749777	0	30	-1.0	-60.76	273.76	-0.97	-61.73
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CC2=CC=CC=C21	REAL250004749779	0	35	-1.0	-51.14	297.74	3.29	-47.85
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004749780	0	35	-1.0	-48.60	310.52	-1.45	-50.05
CN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1COCC2	REAL250004749781	0	34	-1.0	-58.67	295.04	-1.93	-60.60
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749782	0	35	-1.0	-48.31	300.34	2.24	-46.07
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004749783	0	32	-1.0	-44.81	282.11	-2.09	-46.90
CN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004749784	0	32	-1.0	-45.14	278.27	0.77	-44.37
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)N1C	REAL250004749785	0	30	-1.0	-49.89	280.42	1.51	-48.38
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=NN1CC(F)F	REAL250004749786	0	32	-1.0	-49.74	295.25	-0.30	-50.04
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=NN1C1CCC1	REAL250004749787	0	36	-1.0	-50.42	307.62	0.83	-49.59
COCCOCC=CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749788	0	34	-1.0	-52.00	304.31	-2.07	-54.07
CC[C@H](CC(=O)[N-]S(=O)(=O)N(C)C)C(C)C	REAL250004749789	0	37	-1.0	-46.67	291.08	1.03	-45.64
CC1=C(CC(=O)[N-]S(=O)(=O)N(C)C)SC=C1	REAL250004749790	0	29	-1.0	-46.69	270.54	0.78	-45.91
CCC(C(=O)[N-]S(=O)(=O)N(C)C)N1C=NC=N1	REAL250004749791	0	31	-1.0	-41.93	273.91	0.88	-41.05
CC1=NN(CC(=O)[N-]S(=O)(=O)N(C)C)C(C)=C1C	REAL250004749792	0	35	-1.0	-52.04	303.60	0.08	-51.96
C#CCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCOC1	REAL250004749793	0	32	-1.0	-46.83	277.80	-0.62	-47.45
CC(=O)C1=NC(C(=O)[N-]S(=O)(=O)N(C)C)=CS1	REAL250004749794	0	27	-1.0	-58.69	271.17	-2.11	-60.80
CN(C)S(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004749795	0	29	-1.0	-48.89	266.66	0.23	-48.66
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004749796	0	32	-1.0	-46.22	273.95	1.31	-44.91
CN(C)S(=O)(=O)[N-]C(=O)CC1CCCC(C)(C)O1	REAL250004749797	0	39	-1.0	-51.47	311.57	1.10	-50.37
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749798	0	33	-1.0	-47.23	283.48	-0.94	-48.17
CN(C)S(=O)(=O)[N-]C(=O)CN1C=CC2=CC(F)=CC=C21	REAL250004749799	0	33	-1.0	-46.39	301.66	2.59	-43.80
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004749800	0	32	-1.0	-48.92	277.46	0.50	-48.42
COC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CN=C1	REAL250004749801	0	32	-1.0	-50.86	288.38	-0.54	-51.40
CCSC1CCC(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004749802	0	39	-1.0	-45.68	327.86	2.49	-43.19
CC1=CC(CCC(=O)[N-]S(=O)(=O)N(C)C)=CC(C)=N1	REAL250004749803	0	37	-1.0	-46.01	322.23	1.26	-44.75
CC1=CC2=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C2C=C1	REAL250004749804	0	35	-1.0	-51.71	306.21	3.42	-48.29
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004749805	0	32	-1.0	-47.65	288.04	-1.37	-49.02
CC1=NN(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749806	0	36	-1.0	-51.26	305.23	0.60	-50.66
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749807	0	32	-1.0	-50.72	288.55	1.39	-49.33
CN(C)S(=O)(=O)[N-]C(=O)C1CC(OC(F)(F)F)C1	REAL250004749808	0	30	-1.0	-43.45	280.79	-1.10	-44.55
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(S(C)(=O)=O)=CO1	REAL250004749809	0	29	-1.0	-56.59	285.09	-4.20	-60.79
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2COCCC2=C1	REAL250004749810	0	37	-1.0	-48.26	315.54	1.12	-47.14
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2CCOCC2=C1	REAL250004749811	0	37	-1.0	-48.86	315.68	1.13	-47.73
CN(C)S(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004749812	0	32	-1.0	-48.67	272.14	-0.19	-48.86
CCN1N=NC(C(=O)[N-]S(=O)(=O)N(C)C)=C1C	REAL250004749813	0	31	-1.0	-52.39	277.39	-1.98	-54.37
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CN(C)C1=O	REAL250004749814	0	32	-1.0	-45.20	285.40	-0.09	-45.29
CN(C)S(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004749815	0	35	-1.0	-45.98	292.93	1.45	-44.53
CN(C)S(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004749816	0	32	-1.0	-46.48	283.63	1.02	-45.46
CC1=CC(Cl)=C(C(=O)[N-]S(=O)(=O)N(C)C)S1	REAL250004749817	0	26	-1.0	-49.48	266.25	0.68	-48.80
CN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N(C2CC2)C1	REAL250004749818	0	37	-1.0	-43.95	308.61	0.04	-43.91
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC=C1C#N	REAL250004749819	0	26	-1.0	-45.18	268.33	-0.62	-45.80
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004749820	0	31	-1.0	-70.16	276.17	-0.56	-70.72
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1Cl	REAL250004749821	0	32	-1.0	-47.30	295.34	2.34	-44.96
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004749822	0	36	-1.0	-50.28	314.11	3.45	-46.83
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1F	REAL250004749823	0	33	-1.0	-46.66	309.66	2.26	-44.40
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004749824	0	35	-1.0	-48.83	297.59	1.12	-47.71
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004749825	0	33	-1.0	-45.78	281.01	1.27	-44.51
CN(C)S(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004749826	0	36	-1.0	-45.75	282.72	-0.77	-46.52
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004749827	0	28	-1.0	-46.38	256.12	1.79	-44.59
C=CCOCC(C(=O)[N-]S(=O)(=O)N(C)C)C(C)(C)C	REAL250004749828	0	42	-1.0	-44.33	335.55	1.85	-42.48
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=NN1C	REAL250004749829	0	29	-1.0	-51.55	268.74	-0.45	-52.00
CC1=NN(C2CCC2)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749830	0	36	-1.0	-48.21	307.88	1.40	-46.81
CN(C)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004749831	0	30	-1.0	-48.85	268.36	-0.39	-49.24
CN(C)S(=O)(=O)[N-]C(=O)CC1OCCCC1(C)C	REAL250004749832	0	39	-1.0	-50.07	305.66	0.80	-49.27
CC(=O)NC(COC(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749833	0	39	-1.0	-54.41	329.79	-1.59	-56.00
CN(C)S(=O)(=O)[N-]C(=O)CCC1COC(C)(C)O1	REAL250004749834	0	37	-1.0	-46.40	314.51	-0.83	-47.23
CN(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)CO2	REAL250004749835	0	37	-1.0	-51.35	296.69	-0.20	-51.55
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004749836	0	29	-1.0	-51.98	266.77	0.80	-51.18
CN(C)S(=O)(=O)[N-]C(=O)C1=NC=C(F)C2=CC=CC=C21	REAL250004749837	0	31	-1.0	-49.21	282.08	0.86	-48.35
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749838	0	32	-1.0	-64.65	280.85	-1.12	-65.77
CCN1N=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1C	REAL250004749839	0	32	-1.0	-58.38	285.34	-0.59	-58.97
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749840	0	33	-1.0	-52.15	286.86	1.98	-50.17
CN(C)S(=O)(=O)[N-]C(=O)CC1=CN(C(C)(C)C)N=C1	REAL250004749841	0	38	-1.0	-50.25	325.51	0.81	-49.44
CCCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)N=NN1CC	REAL250004749842	0	37	-1.0	-53.82	320.23	-0.49	-54.31
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C=C(C#N)C=CN2N=C1	REAL250004749843	0	30	-1.0	-53.55	287.48	0.52	-53.03
CN(C)S(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004749844	0	28	-1.0	-47.01	261.46	-1.06	-48.07
CN(C)S(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004749845	0	32	-1.0	-45.43	287.64	-2.01	-47.44
CN(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004749846	0	36	-1.0	-47.11	298.67	1.97	-45.14
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004749847	0	35	-1.0	-45.08	287.67	1.23	-43.85
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004749848	0	33	-1.0	-45.89	282.61	-0.35	-46.24
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004749849	0	28	-1.0	-48.46	266.40	0.55	-47.91
CN(C)S(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004749850	0	30	-1.0	-50.55	275.62	-1.27	-51.82
C#CC1=CC=C(C2CC2C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004749851	0	35	-1.0	-49.01	317.12	3.61	-45.40
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C2=CC=CC=C2C=N1	REAL250004749852	0	34	-1.0	-57.66	301.21	1.15	-56.51
CN(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1(F)F	REAL250004749853	0	33	-1.0	-47.27	283.59	1.66	-45.61
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749854	0	38	-1.0	-49.15	301.71	1.61	-47.54
CN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004749855	0	29	-1.0	-46.93	266.94	-0.18	-47.11
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C(=O)NCCN2N=C1	REAL250004749856	0	31	-1.0	-63.01	277.15	-2.82	-65.83
CN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004749857	0	35	-1.0	-44.93	288.81	0.73	-44.20
CN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004749858	0	32	-1.0	-50.81	278.87	0.34	-50.47
CN(C)S(=O)(=O)[N-]C(=O)C1=COC(C2=CN(C)N=C2)=N1	REAL250004749859	0	32	-1.0	-54.99	301.64	-3.58	-58.57
CC1=CN2C(C(=O)[N-]S(=O)(=O)N(C)C)=CN=C2S1	REAL250004749860	0	29	-1.0	-51.06	278.12	0.88	-50.18
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL250004749861	0	37	-1.0	-54.10	312.26	0.88	-53.22
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1CCOC1	REAL250004749862	0	33	-1.0	-44.40	273.72	-1.25	-45.65
CC1=CC2=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CN=C2C=C1	REAL250004749863	0	34	-1.0	-49.13	302.30	1.49	-47.64
CN(C)S(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004749864	0	32	-1.0	-42.99	269.39	-3.32	-46.31
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC(=O)C2)CC1	REAL250004749865	0	38	-1.0	-49.62	311.47	1.38	-48.24
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004749866	0	33	-1.0	-56.00	294.71	0.25	-55.75
CCC(CCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749867	0	41	-1.0	-47.19	337.06	4.45	-42.74
CN(C)S(=O)(=O)[N-]C(=O)C1CC12CCC(F)(F)CC2	REAL250004749868	0	36	-1.0	-46.88	303.67	2.01	-44.87
CC1CCOC1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749869	0	33	-1.0	-51.01	278.63	-0.36	-51.37
COC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749870	0	29	-1.0	-52.01	285.89	0.06	-51.95
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004749871	0	37	-1.0	-48.36	311.83	0.91	-47.45
COC1CC(CC(=O)[N-]S(=O)(=O)N(C)C)C1(C)C	REAL250004749872	0	39	-1.0	-46.13	319.16	0.20	-45.93
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004749873	0	33	-1.0	-49.13	290.60	1.43	-47.70
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004749874	0	33	-1.0	-52.61	281.33	1.20	-51.41
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)N(C)C)C2	REAL250004749875	0	34	-1.0	-47.01	291.10	1.73	-45.28
C[C@H]1C2=CC=CC=C2O[C@H]1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749876	0	37	-1.0	-54.08	313.88	1.91	-52.17
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C(C)(C)C	REAL250004749877	0	44	-1.0	-44.85	314.79	2.45	-42.40
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CCCC2)=NN1	REAL250004749878	0	36	-1.0	-44.95	305.31	-0.19	-45.14
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC(=O)N2	REAL250004749879	0	34	-1.0	-48.43	293.59	-0.40	-48.83
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCNC2=O	REAL250004749880	0	33	-1.0	-43.04	288.85	-2.90	-45.94
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=NC=C1C(F)F	REAL250004749881	0	31	-1.0	-51.61	285.46	-0.05	-51.66
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004749882	0	30	-1.0	-51.99	261.20	0.56	-51.43
CN(C)S(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004749883	0	31	-1.0	-52.92	285.30	-0.86	-53.78
CC1=C(Cl)C=NN1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749884	0	29	-1.0	-47.24	281.05	-0.60	-47.84
CN(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CCCO2)O1	REAL250004749885	0	38	-1.0	-49.83	315.88	-0.32	-50.15
CN(C)S(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004749886	0	31	-1.0	-67.32	282.30	-0.90	-68.22
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004749887	0	33	-1.0	-49.47	288.26	-2.03	-51.50
CN(C)S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004749888	0	36	-1.0	-47.56	285.51	1.63	-45.93
CN(C)S(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004749889	0	34	-1.0	-48.95	293.88	2.57	-46.38
CCCOCCCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749890	0	35	-1.0	-47.23	300.51	-0.34	-47.57
CN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004749891	0	27	-1.0	-46.39	257.12	-0.22	-46.61
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004749892	0	31	-1.0	-50.58	275.29	0.80	-49.78
CC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749893	0	34	-1.0	-59.66	295.87	1.90	-57.76
CN(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004749894	0	28	-1.0	-51.48	269.31	0.04	-51.44
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749895	0	40	-1.0	-45.95	307.22	1.55	-44.40
COC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)N(C)C)C2	REAL250004749896	0	37	-1.0	-46.77	310.17	0.21	-46.56
CN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004749897	0	36	-1.0	-45.72	289.92	-0.63	-46.35
CN(C)S(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004749898	0	36	-1.0	-60.20	294.22	-2.08	-62.28
CN(C)S(=O)(=O)[N-]C(=O)C1(C)CC1C(F)(F)F	REAL250004749899	0	29	-1.0	-43.57	265.50	0.33	-43.24
CN(C)S(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004749900	0	39	-1.0	-49.27	300.10	2.26	-47.01
CN(C)S(=O)(=O)[N-]C(=O)C12COC(C)(C1)CCC2	REAL250004749901	0	37	-1.0	-47.18	294.68	-0.37	-47.55
CN(C)S(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004749902	0	30	-1.0	-48.25	268.76	0.73	-47.52
CN(C)S(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004749903	0	32	-1.0	-66.61	287.47	1.96	-64.65
CN(C)S(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004749904	0	33	-1.0	-47.74	279.92	1.19	-46.55
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004749905	0	30	-1.0	-52.98	268.87	0.54	-52.44
CN(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004749906	0	33	-1.0	-47.41	269.23	-0.20	-47.61
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(CC[NH+](C)C)=CC=C1	REAL250004749907	0	41	0.0	-70.26	339.61	3.24	-67.02
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CS(=O)(=O)C2	REAL250004749908	0	33	-1.0	-52.60	296.81	-2.93	-55.53
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004749909	0	32	-1.0	-53.34	288.36	-2.01	-55.35
CN(C)S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004749910	0	30	-1.0	-56.58	264.32	0.10	-56.48
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004749911	0	28	-1.0	-49.18	258.74	-0.78	-49.96
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CN2C	REAL250004749912	0	36	-1.0	-59.74	301.71	2.08	-57.66
COC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004749913	0	29	-1.0	-50.46	280.08	-2.42	-52.88
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749914	0	32	-1.0	-48.51	284.83	-0.85	-49.36
CC1=NC=NC2=C1CC(C(=O)[N-]S(=O)(=O)N(C)C)CC2	REAL250004749915	0	37	-1.0	-44.42	309.10	1.24	-43.18
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749916	0	37	-1.0	-47.63	296.95	1.38	-46.25
CC(C)N(C)C(=O)CCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749917	0	38	-1.0	-47.14	317.34	-0.15	-47.29
CC1C(=O)N(CC(=O)[N-]S(=O)(=O)N(C)C)C(=O)C1C	REAL250004749918	0	35	-1.0	-56.02	308.99	-0.75	-56.77
CN(C)S(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004749919	0	26	-1.0	-43.95	269.75	0.56	-43.39
CN(C)S(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004749920	0	33	-1.0	-46.76	277.18	0.90	-45.86
CC(CC(=O)[N-]S(=O)(=O)N(C)C)CC(F)(F)F	REAL250004749921	0	31	-1.0	-45.80	274.67	0.41	-45.39
CN(C)S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004749922	0	36	-1.0	-48.80	299.55	1.93	-46.87
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004749923	0	36	-1.0	-50.34	290.42	1.51	-48.83
CC1COC2=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CC=C21	REAL250004749924	0	34	-1.0	-58.92	295.34	1.88	-57.04
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004749925	0	33	-1.0	-47.74	288.55	-1.30	-49.04
CN(C)S(=O)(=O)[N-]C(=O)CC1COCC2=CC=CC=C21	REAL250004749926	0	37	-1.0	-48.22	308.05	0.87	-47.35
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)N(C)C)CN12	REAL250004749927	0	32	-1.0	-52.71	281.49	0.44	-52.27
CN(C)S(=O)(=O)[N-]C(=O)CC1CCCCCC1(F)F	REAL250004749928	0	38	-1.0	-44.93	299.90	1.73	-43.20
CN(C)S(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004749929	0	34	-1.0	-48.65	284.58	-0.75	-49.40
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004749930	0	29	-1.0	-54.14	264.01	1.02	-53.12
CC1CC(C(=O)[N-]S(=O)(=O)N(C)C)CCS1(=O)=O	REAL250004749931	0	35	-1.0	-49.41	302.26	-2.59	-52.00
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004749932	0	39	-1.0	-49.27	298.56	2.03	-47.24
CN(C)S(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004749933	0	28	-1.0	-54.40	272.31	-0.06	-54.46
CN(C)S(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004749934	0	39	-1.0	-46.14	307.67	2.26	-43.88
CN(C)S(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004749935	0	34	-1.0	-46.78	285.30	-2.45	-49.23
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CN=C2)=N1	REAL250004749936	0	31	-1.0	-48.69	288.46	0.13	-48.56
CC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1C#N	REAL250004749937	0	29	-1.0	-42.74	274.80	-0.47	-43.21
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=C(C#N)C=C1	REAL250004749938	0	33	-1.0	-44.86	299.72	1.94	-42.92
CN(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004749939	0	30	-1.0	-44.57	261.01	-1.85	-46.42
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)N(C)C)O1	REAL250004749940	0	36	-1.0	-51.61	296.60	0.74	-50.87
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004749941	0	28	-1.0	-44.57	271.20	0.64	-43.93
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004749942	0	34	-1.0	-51.15	284.76	0.40	-50.75
CN(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004749943	0	35	-1.0	-45.28	291.27	1.39	-43.89
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004749944	0	33	-1.0	-48.94	283.34	1.34	-47.60
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004749945	0	28	-1.0	-44.59	261.77	-1.02	-45.61
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004749946	0	35	-1.0	-47.11	291.14	1.45	-45.66
CN(C)S(=O)(=O)[N-]C(=O)CSC1=CN(C)N=C1	REAL250004749947	0	30	-1.0	-48.38	285.61	-0.66	-49.04
CN(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004749948	0	37	-1.0	-50.90	305.43	0.72	-50.18
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004749949	0	32	-1.0	-50.13	289.82	2.00	-48.13
CN(C)S(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004749950	0	30	-1.0	-45.76	274.47	1.05	-44.71
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CC2=N1	REAL250004749951	0	32	-1.0	-45.76	287.79	1.61	-44.15
CC1=NC(C(=O)[N-]S(=O)(=O)N(C)C)=C2C=CNC2=N1	REAL250004749952	0	31	-1.0	-55.62	280.76	-0.58	-56.20
CCC1=CC=CC(CC)=C1CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004749953	0	41	-1.0	-48.25	330.24	3.32	-44.93
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)CC1	REAL250004749954	0	41	-1.0	-47.18	302.29	1.78	-45.40
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004749955	0	41	-1.0	-49.04	314.25	2.12	-46.92
COC1=CN=NC(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749956	0	28	-1.0	-50.46	260.27	-3.26	-53.72
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004749957	0	29	-1.0	-46.28	265.98	0.38	-45.90
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004749958	0	33	-1.0	-44.24	279.24	-2.92	-47.16
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(C(N)=O)=C1	REAL250004749959	0	30	-1.0	-53.91	280.53	-2.70	-56.61
CN(C)S(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004749960	0	35	-1.0	-47.78	288.21	1.12	-46.66
CN(C)S(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004749961	0	36	-1.0	-46.91	297.76	-0.38	-47.29
COC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC(F)=C1F	REAL250004749962	0	30	-1.0	-41.70	281.59	-0.11	-41.81
CN(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004749963	0	32	-1.0	-56.75	278.70	-1.99	-58.74
CN(C)S(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004749964	0	34	-1.0	-46.62	278.31	0.19	-46.43
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004749965	0	31	-1.0	-44.71	278.79	-1.54	-46.25
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCOCC2)O1	REAL250004749966	0	38	-1.0	-51.39	310.39	-0.45	-51.84
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004749967	0	34	-1.0	-52.43	286.94	0.56	-51.87
CC1CCCC(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004749968	0	38	-1.0	-47.25	295.06	1.66	-45.59
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004749969	0	30	-1.0	-53.35	267.06	1.81	-51.54
CC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CC=CC=C1Cl	REAL250004749970	0	32	-1.0	-46.96	291.75	2.04	-44.92
CC(C(=O)[N-]S(=O)(=O)N(C)C)N1C=CC(C2CC2)=N1	REAL250004749971	0	36	-1.0	-45.17	311.26	0.89	-44.28
CN(C)S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004749972	0	28	-1.0	-57.01	262.02	1.45	-55.56
CCCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004749973	0	32	-1.0	-55.44	301.36	0.24	-55.20
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=C(Cl)N=C1C	REAL250004749974	0	31	-1.0	-50.81	286.62	0.21	-50.60
COC(=O)C1CCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004749975	0	35	-1.0	-48.43	298.81	0.54	-47.89
CC1=NNC(C(=O)[N-]S(=O)(=O)N(C)C)=C1Cl	REAL250004749976	0	26	-1.0	-43.24	256.73	-2.13	-45.37
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=C1F	REAL250004749977	0	30	-1.0	-60.82	278.64	-2.68	-63.50
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=NC=CC=C2F)CC1	REAL250004749978	0	32	-1.0	-54.23	292.92	0.68	-53.55
CN(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004749979	0	34	-1.0	-47.11	280.52	-0.82	-47.93
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004749980	0	29	-1.0	-48.91	278.43	-0.73	-49.64
CN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCNC1=O	REAL250004749981	0	36	-1.0	-42.02	282.74	-2.07	-44.09
CN(C)S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004749982	0	36	-1.0	-48.66	296.97	2.01	-46.65
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004749983	0	32	-1.0	-51.17	298.17	2.15	-49.02
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004749984	0	39	-1.0	-48.37	308.01	2.25	-46.12
CN(C)S(=O)(=O)[N-]C(=O)C1CC2CCCCCCC21	REAL250004749985	0	42	-1.0	-51.04	314.03	2.58	-48.46
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004749986	0	31	-1.0	-51.35	273.06	-0.25	-51.60
CC1CC(C(=O)[N-]S(=O)(=O)N(C)C)CCS1	REAL250004749987	0	33	-1.0	-44.44	283.61	1.07	-43.37
CN(C)S(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004749988	0	34	-1.0	-57.62	299.22	0.26	-57.36
CN(C)S(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)CC1	REAL250004749989	0	35	-1.0	-50.41	301.22	-2.70	-53.11
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004749990	0	32	-1.0	-47.35	277.47	1.14	-46.21
COC12CCC(C(=O)[N-]S(=O)(=O)N(C)C)(CC1)C2	REAL250004749991	0	37	-1.0	-49.30	301.70	-0.34	-49.64
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004749992	0	31	-1.0	-51.61	283.63	-2.06	-53.67
COC1CC(CCC(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004749993	0	36	-1.0	-48.22	305.08	-0.14	-48.36
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)N2C=CC=CC2=N1	REAL250004749994	0	32	-1.0	-54.55	281.92	1.64	-52.91
CC(C)CC1=NC=CC(C(=O)[N-]S(=O)(=O)N(C)C)=N1	REAL250004749995	0	36	-1.0	-48.73	312.19	0.35	-48.38
CN(C)S(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)O1)C2	REAL250004749996	0	38	-1.0	-53.48	296.60	0.24	-53.24
CC1=CC=C(C(C(=O)[N-]S(=O)(=O)N(C)C)C2CC2)C=C1	REAL250004749997	0	39	-1.0	-48.28	327.48	4.20	-44.08
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)N2C=CC=CC2=N1	REAL250004749998	0	35	-1.0	-54.68	303.37	2.38	-52.30
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C)=NO1	REAL250004749999	0	31	-1.0	-51.67	277.09	-0.18	-51.85
CN(C)S(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004750000	0	33	-1.0	-46.89	285.27	-0.60	-47.49
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004750000	1	33	-1.0	-46.89	285.27	-0.60	-47.49
CC1CC(C)(C(=O)[N-]S(=O)(=O)N(C)C)CC(C)O1	REAL250004750001	0	39	-1.0	-48.22	311.41	0.11	-48.11
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1NC(=O)CC2	REAL250004750002	0	34	-1.0	-57.83	294.45	0.05	-57.78
CN(C)S(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004750003	0	28	-1.0	-46.46	260.87	-1.89	-48.35
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN(C2CCC2)C1=O	REAL250004750004	0	36	-1.0	-67.11	306.29	1.45	-65.66
CN(C)S(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004750005	0	32	-1.0	-63.17	287.52	-0.73	-63.90
COCC(C)(O)CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004750006	0	33	-1.0	-43.83	279.83	-3.06	-46.89
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CS1	REAL250004750007	0	29	-1.0	-49.64	269.09	0.84	-48.80
CCCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)N=N1	REAL250004750008	0	34	-1.0	-51.05	304.28	-1.00	-52.05
C[C@H]1C(=O)N(CC(=O)[N-]S(=O)(=O)N(C)C)C(=O)[C@H]1C	REAL250004750009	0	35	-1.0	-55.60	303.30	-0.88	-56.48
COC(=O)[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)N(C)C)C1(C)C	REAL250004750010	0	35	-1.0	-50.19	298.97	0.61	-49.58
CCCC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=NN1C	REAL250004750011	0	35	-1.0	-57.25	306.36	0.04	-57.21
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004750012	0	35	-1.0	-46.02	303.43	0.71	-45.31
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004750013	0	41	0.0	-52.11	310.77	1.43	-50.68
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=NO1	REAL250004750014	0	34	-1.0	-50.62	299.87	0.52	-50.10
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004750015	0	32	-1.0	-51.96	288.43	0.58	-51.38
CC1=[NH+]C=C2C=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CN21	REAL250004750016	0	32	-1.0	-46.20	288.02	1.69	-44.51
CC1=NC=C2C=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CN21	REAL250004750016	1	32	-1.0	-46.20	288.02	1.69	-44.51
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004750017	0	33	-1.0	-47.90	289.28	-1.33	-49.23
CN(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004750018	0	33	-1.0	-45.30	281.20	-1.14	-46.44
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CC=N2)=N1	REAL250004750019	0	31	-1.0	-47.22	290.92	-1.07	-48.29
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=CN=CC=C21	REAL250004750020	0	31	-1.0	-48.58	281.80	0.99	-47.59
CN(C)S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004750021	0	31	-1.0	-47.22	266.21	-0.12	-47.34
CN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004750022	0	31	-1.0	-43.52	269.28	0.46	-43.06
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004750023	0	37	-1.0	-45.56	303.64	0.03	-45.53
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=C2)=N1	REAL250004750024	0	33	-1.0	-54.46	298.61	2.40	-52.06
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C2OC=NC2=C1	REAL250004750025	0	34	-1.0	-50.12	305.03	-1.25	-51.37
CN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004750026	0	33	-1.0	-43.94	279.67	-3.06	-47.00
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004750027	0	31	-1.0	-48.33	270.67	-2.89	-51.22
CC1=C(C(N)=O)C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004750028	0	33	-1.0	-57.73	284.24	-2.08	-59.81
CC1CC(CC(=O)[N-]S(=O)(=O)N(C)C)C(C)O1	REAL250004750029	0	36	-1.0	-44.60	292.84	-0.53	-45.13
CN(C)S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004750030	0	23	-1.0	-45.48	239.42	-1.04	-46.52
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004750031	0	28	-1.0	-50.09	270.11	0.26	-49.83
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)SC(F)=C1	REAL250004750032	0	26	-1.0	-43.45	253.25	0.23	-43.22
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004750033	0	32	-1.0	-50.43	271.31	0.69	-49.74
CN(C)S(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004750034	0	31	-1.0	-67.32	282.30	-0.90	-68.22
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004750035	0	32	-1.0	-53.91	284.92	0.65	-53.26
COC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(C)=N1	REAL250004750036	0	31	-1.0	-42.33	278.10	-4.20	-46.53
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004750037	0	34	-1.0	-45.61	294.73	0.55	-45.06
CN(C)S(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004750038	0	33	-1.0	-45.44	286.07	1.39	-44.05
CN(C)S(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004750039	0	32	-1.0	-58.08	276.43	1.17	-56.91
CN(C)S(=O)(=O)[N-]C(=O)C1=COC(CN2C=CC=N2)=C1	REAL250004750040	0	33	-1.0	-57.42	307.36	0.14	-57.28
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C(F)=C1	REAL250004750041	0	32	-1.0	-54.19	287.79	1.93	-52.26
CN(C)S(=O)(=O)[N-]C(=O)[C@]12CCO[C@H]1CC(=O)NC2	REAL250004750042	0	35	-1.0	-46.53	291.26	-4.23	-50.76
CCOC1=C(C(=O)[N-]S(=O)(=O)N(C)C)C=CS1	REAL250004750043	0	30	-1.0	-56.55	281.69	0.77	-55.78
CC(C)C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004750044	0	44	0.0	-51.27	339.92	2.49	-48.78
CC(C)C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004750044	1	44	0.0	-51.27	339.92	2.49	-48.78
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004750045	0	38	0.0	-49.95	300.72	1.05	-48.90
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004750045	1	38	0.0	-49.95	300.72	1.05	-48.90
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004750046	0	33	-1.0	-49.30	289.80	2.40	-46.90
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004750047	0	36	-1.0	-49.89	303.88	2.84	-47.05
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004750048	0	41	0.0	-41.27	316.78	1.94	-39.33
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004750048	1	41	0.0	-41.27	316.78	1.94	-39.33
CC1CC2CCC(C(=O)[N-]S(=O)(=O)N(C)C)C[N@@H+]2C1	REAL250004750049	0	42	0.0	-39.88	321.57	2.25	-37.63
CC1CC2CCC(C(=O)[N-]S(=O)(=O)N(C)C)C[N@H+]2C1	REAL250004750049	1	42	0.0	-39.88	321.57	2.25	-37.63
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004750050	0	32	-1.0	-46.98	282.51	2.02	-44.96
CCCCCCOCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750051	0	42	-1.0	-50.87	348.89	2.71	-48.16
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C(Cl)O1	REAL250004750052	0	27	-1.0	-48.09	265.43	0.12	-47.97
CN1C=C(C=CC(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004750053	0	34	-1.0	-55.55	301.96	0.54	-55.01
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750054	0	33	-1.0	-47.98	299.71	1.93	-46.05
O=C([N-]S(=O)(=O)N1CCCC1)C1CCOCC1	REAL250004750055	0	34	-1.0	-49.85	282.09	-0.68	-50.53
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C(F)C(F)=C1	REAL250004750056	0	30	-1.0	-45.20	278.65	1.74	-43.46
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750057	0	33	-1.0	-53.75	298.62	1.94	-51.81
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750058	0	34	-1.0	-53.32	303.36	1.69	-51.63
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750059	0	31	-1.0	-51.62	286.80	2.00	-49.62
O=C(CC1=CC=CC(F)=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750060	0	33	-1.0	-48.84	294.74	2.27	-46.57
O=C(CC1CCCCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750061	0	39	-1.0	-49.70	308.17	2.49	-47.21
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004750062	0	37	-1.0	-51.98	318.66	2.80	-49.18
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC(F)=CC(F)=C1	REAL250004750063	0	30	-1.0	-45.77	278.78	1.75	-44.02
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750064	0	37	-1.0	-54.34	316.65	1.56	-52.78
O=C(CN1CCSC1=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750065	0	32	-1.0	-56.43	292.20	-0.44	-56.87
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C(C)S1	REAL250004750066	0	33	-1.0	-52.98	297.11	2.05	-50.93
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004750067	0	36	-1.0	-50.37	309.74	2.88	-47.49
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1F	REAL250004750068	0	33	-1.0	-50.64	292.64	2.32	-48.32
COC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CC=C1C	REAL250004750069	0	37	-1.0	-53.39	315.48	1.65	-51.74
COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004750070	0	33	-1.0	-48.14	293.06	-1.67	-49.81
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750071	0	36	-1.0	-50.06	315.19	2.01	-48.05
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2CCC1C2	REAL250004750072	0	37	-1.0	-51.88	294.69	2.03	-49.85
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1Cl	REAL250004750073	0	30	-1.0	-53.77	278.49	2.13	-51.64
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C(F)C=C1	REAL250004750074	0	30	-1.0	-48.05	272.35	1.68	-46.37
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C(Cl)C=C1	REAL250004750075	0	30	-1.0	-48.37	282.68	2.14	-46.23
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CN=C1	REAL250004750076	0	29	-1.0	-50.64	260.93	-0.16	-50.80
O=C(CC1=CC=CS1)[N-]S(=O)(=O)N1CCCC1	REAL250004750077	0	30	-1.0	-48.81	278.56	1.31	-47.50
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C([N+](=O)[O-])C=C1	REAL250004750078	0	32	-1.0	-44.12	294.13	2.28	-41.84
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)SC=C1	REAL250004750079	0	30	-1.0	-51.82	274.05	1.22	-50.60
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)S1	REAL250004750080	0	30	-1.0	-52.86	278.97	1.33	-51.53
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC(Cl)=C1	REAL250004750081	0	30	-1.0	-51.30	282.69	2.12	-49.18
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)N1CCCC1	REAL250004750082	0	31	-1.0	-53.09	280.90	0.90	-52.19
COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004750083	0	34	-1.0	-52.49	295.36	0.93	-51.56
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1F	REAL250004750084	0	30	-1.0	-57.95	270.51	1.69	-56.26
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004750085	0	30	-1.0	-53.92	266.50	1.59	-52.33
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750086	0	36	-1.0	-49.16	309.73	3.01	-46.15
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCCC1	REAL250004750087	0	36	-1.0	-50.34	290.49	1.76	-48.58
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004750088	0	39	-1.0	-53.23	326.11	3.53	-49.70
O=C([N-]S(=O)(=O)N1CCCC1)C1=CSC=C1	REAL250004750089	0	27	-1.0	-52.81	257.12	0.46	-52.35
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=CO1	REAL250004750090	0	30	-1.0	-52.45	266.70	0.31	-52.14
O=C(CC1C=CCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750091	0	34	-1.0	-50.94	283.92	1.76	-49.18
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750092	0	37	-1.0	-55.68	321.02	1.34	-54.34
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC2=C(N1)SC=C2	REAL250004750093	0	31	-1.0	-50.57	289.55	0.43	-50.14
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750094	0	31	-1.0	-50.64	287.09	1.98	-48.66
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750095	0	39	-1.0	-49.45	331.14	3.67	-45.78
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750096	0	34	-1.0	-55.93	295.43	0.91	-55.02
COC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004750097	0	37	-1.0	-50.09	318.38	1.47	-48.62
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C2OCOC2=C1	REAL250004750098	0	33	-1.0	-51.43	291.98	0.29	-51.14
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004750099	0	31	-1.0	-47.54	286.76	2.01	-45.53
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750100	0	33	-1.0	-53.07	281.96	2.28	-50.79
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750101	0	36	-1.0	-53.57	303.36	2.95	-50.62
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750102	0	36	-1.0	-55.12	309.31	2.91	-52.21
O=C(CCC1CCCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750103	0	39	-1.0	-49.04	314.02	2.60	-46.44
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004750104	0	37	-1.0	-52.06	317.22	1.87	-50.19
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC(F)=C1	REAL250004750105	0	30	-1.0	-51.74	272.37	1.68	-50.06
O=C(CC1=CC=C(F)C=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750106	0	33	-1.0	-47.03	294.74	2.27	-44.76
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CS1	REAL250004750107	0	27	-1.0	-51.93	257.14	0.54	-51.39
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C(F)C=C1F	REAL250004750108	0	30	-1.0	-50.97	276.90	1.76	-49.21
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)C=C1C	REAL250004750109	0	39	-1.0	-51.33	326.75	3.40	-47.93
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=NN1C	REAL250004750110	0	33	-1.0	-53.13	286.72	-0.20	-53.33
CCCC1=NNC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750111	0	36	-1.0	-46.91	311.97	-0.01	-46.92
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750112	0	32	-1.0	-57.66	283.40	0.32	-57.34
O=C([N-]S(=O)(=O)N1CCCC1)C1=C2N=CC=CN2N=C1	REAL250004750113	0	32	-1.0	-66.33	289.66	0.45	-65.88
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004750114	0	36	-1.0	-53.54	308.84	3.06	-50.48
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C(C)=C1	REAL250004750115	0	36	-1.0	-53.15	303.38	2.96	-50.19
O=C(CC1=CC=CC=C1F)[N-]S(=O)(=O)N1CCCC1	REAL250004750116	0	33	-1.0	-53.36	293.76	2.24	-51.12
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750117	0	37	-1.0	-52.46	317.33	2.84	-49.62
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750118	0	33	-1.0	-54.63	287.36	2.28	-52.35
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1C	REAL250004750119	0	36	-1.0	-55.18	304.32	2.82	-52.36
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750120	0	37	-1.0	-52.98	314.89	2.70	-50.28
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750121	0	37	-1.0	-52.11	317.84	1.50	-50.61
O=C(CCC1CCCCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750122	0	42	-1.0	-48.78	330.51	3.18	-45.60
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N2CCCC2)S1	REAL250004750123	0	32	-1.0	-50.92	291.05	0.01	-50.91
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004750124	0	30	-1.0	-52.53	270.36	-0.71	-53.24
O=C([N-]S(=O)(=O)N1CCCC1)C1CC=CCC1	REAL250004750125	0	34	-1.0	-49.71	282.32	1.66	-48.05
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C(C)O1	REAL250004750126	0	33	-1.0	-52.97	288.60	1.14	-51.83
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750127	0	37	-1.0	-52.70	315.80	3.24	-49.46
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750128	0	37	-1.0	-52.50	318.66	2.80	-49.70
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C(Cl)S1	REAL250004750129	0	27	-1.0	-47.07	274.16	1.16	-45.91
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750130	0	37	-1.0	-52.27	319.67	3.38	-48.89
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750131	0	36	-1.0	-50.63	305.10	2.69	-47.94
O=C(CN1C=CC=CC1=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750132	0	33	-1.0	-59.26	292.50	0.83	-58.43
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C2CCCC2=C1	REAL250004750133	0	37	-1.0	-55.28	311.51	3.52	-51.76
COCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004750134	0	37	-1.0	-53.64	321.02	1.35	-52.29
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004750135	0	34	-1.0	-54.43	300.44	-1.60	-56.03
N#CCSCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750136	0	28	-1.0	-51.43	272.20	0.28	-51.15
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC2=CC=CC=C2O1	REAL250004750137	0	33	-1.0	-54.42	295.43	1.89	-52.53
CC(CC(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004750138	0	39	-1.0	-48.93	323.17	3.45	-45.48
CN1C=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750139	0	31	-1.0	-53.96	270.03	1.45	-52.51
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004750140	0	37	-1.0	-52.19	319.66	3.39	-48.80
COC(=O)NCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750141	0	31	-1.0	-45.05	277.82	-3.68	-48.73
CSC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750142	0	30	-1.0	-50.82	269.93	0.23	-50.59
CCSCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750143	0	33	-1.0	-46.66	294.52	1.34	-45.32
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750144	0	33	-1.0	-53.86	291.78	1.11	-52.75
NC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750145	0	34	-1.0	-63.90	300.46	-1.60	-65.50
CN1CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1=O	REAL250004750146	0	37	-1.0	-50.06	306.92	-0.26	-50.32
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=CC1=O	REAL250004750147	0	33	-1.0	-47.44	290.42	0.43	-47.01
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750148	0	37	-1.0	-52.21	313.83	1.53	-50.68
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=NN1C	REAL250004750149	0	36	-1.0	-53.82	308.20	0.50	-53.32
CCC1=NNC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750150	0	33	-1.0	-47.19	290.47	-0.78	-47.97
O=C(CCC1CCCO1)[N-]S(=O)(=O)N1CCCC1	REAL250004750151	0	37	-1.0	-50.75	306.24	0.31	-50.44
O=C([N-]S(=O)(=O)N1CCCC1)C1COCCO1	REAL250004750152	0	32	-1.0	-50.14	273.98	-1.42	-51.56
CC(F)(F)CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750153	0	32	-1.0	-47.02	282.43	0.90	-46.12
O=C(COC1CCCCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750154	0	40	-1.0	-51.56	325.33	2.20	-49.36
COCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750155	0	33	-1.0	-50.15	283.49	-0.95	-51.10
CCOC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750156	0	33	-1.0	-51.72	282.87	0.29	-51.43
CCOCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750157	0	36	-1.0	-50.16	305.35	0.02	-50.14
CC(C)OCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750158	0	36	-1.0	-47.00	304.12	0.00	-47.00
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750159	0	34	-1.0	-54.87	298.57	-0.79	-55.66
CC1=CNC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750160	0	31	-1.0	-58.41	271.31	0.07	-58.34
O=C([N-]S(=O)(=O)N1CCCC1)C1=NOC2=C1CCCC2	REAL250004750161	0	36	-1.0	-57.03	304.61	1.46	-55.57
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C([N+](=O)[O-])N1	REAL250004750162	0	30	-1.0	-43.01	282.90	0.83	-42.18
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750163	0	34	-1.0	-49.65	300.91	0.36	-49.29
O=C(COCC1CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750164	0	34	-1.0	-51.54	294.57	1.15	-50.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004750165	0	33	-1.0	-54.00	287.36	2.29	-51.71
O=C(CC1CCCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750166	0	36	-1.0	-49.53	291.61	1.86	-47.67
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750167	0	37	-1.0	-60.17	315.14	3.10	-57.07
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1C	REAL250004750168	0	36	-1.0	-53.73	299.45	2.84	-50.89
O=C(CC1=CSC=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750169	0	30	-1.0	-48.41	278.31	1.15	-47.26
CCCCC(CC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750170	0	41	-1.0	-50.19	327.41	2.79	-47.40
N#CCC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750171	0	34	-1.0	-58.76	308.20	2.78	-55.98
CCC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004750172	0	39	-1.0	-51.26	324.81	3.40	-47.86
CCCCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750173	0	38	-1.0	-48.39	314.31	2.33	-46.06
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750174	0	37	-1.0	-51.28	321.81	-2.13	-53.41
CC(=O)NCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750175	0	33	-1.0	-55.80	289.13	-2.47	-58.27
O=C(CC1CCCO1)[N-]S(=O)(=O)N1CCCC1	REAL250004750176	0	34	-1.0	-54.53	284.34	0.21	-54.32
COCCSCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750177	0	34	-1.0	-48.21	306.52	-0.38	-48.59
CCOC1CC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750178	0	34	-1.0	-48.67	294.48	-0.11	-48.78
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750179	0	31	-1.0	-44.97	272.34	0.27	-44.70
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750180	0	34	-1.0	-44.95	291.10	0.96	-43.99
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750181	0	37	-1.0	-46.72	315.28	1.48	-45.24
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750182	0	33	-1.0	-47.33	287.57	-2.27	-49.60
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750183	0	30	-1.0	-54.06	270.29	0.33	-53.73
O=C([N-]S(=O)(=O)N1CCCC1)C1(C2=CC=CC=C2)CC1	REAL250004750184	0	37	-1.0	-51.74	310.01	3.99	-47.75
C=CCSCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750185	0	31	-1.0	-49.64	285.66	1.10	-48.54
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)OC=C1	REAL250004750186	0	30	-1.0	-53.64	266.27	0.19	-53.45
CC1=C(C)C(C(=O)[N-]S(=O)(=O)N2CCCC2)=C(C)O1	REAL250004750187	0	36	-1.0	-55.91	311.90	1.67	-54.24
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N1C	REAL250004750188	0	34	-1.0	-54.67	289.33	1.93	-52.74
COCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750189	0	34	-1.0	-54.43	303.95	-0.61	-55.04
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750190	0	33	-1.0	-49.98	288.39	2.35	-47.63
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C2OCCC2=C1	REAL250004750191	0	35	-1.0	-52.71	301.84	1.46	-51.25
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC(C2CC2)=NN1	REAL250004750192	0	34	-1.0	-47.48	298.93	-0.02	-47.50
CC(CC(=O)[N-]S(=O)(=O)N1CCCC1)CC(C)(C)C	REAL250004750193	0	44	-1.0	-49.06	336.79	2.86	-46.20
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C(C)N1C	REAL250004750194	0	37	-1.0	-59.94	310.33	2.09	-57.85
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)N1CCCC1	REAL250004750195	0	33	-1.0	-48.85	290.48	1.12	-47.73
O=C(CCC1=CC=CS1)[N-]S(=O)(=O)N1CCCC1	REAL250004750196	0	33	-1.0	-48.20	300.50	2.07	-46.13
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750197	0	32	-1.0	-47.85	287.12	0.35	-47.50
O=C(COCC1=CC=CC=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750198	0	37	-1.0	-52.75	322.81	2.61	-50.14
O=C(COC1CCCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750199	0	37	-1.0	-51.97	307.58	1.63	-50.34
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750200	0	36	-1.0	-47.05	307.86	-1.45	-48.50
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004750201	0	33	-1.0	-48.52	290.72	0.17	-48.35
CN(CC(=O)[N-]S(=O)(=O)N1CCCC1)S(C)(=O)=O	REAL250004750202	0	34	-1.0	-46.04	302.68	-3.26	-49.30
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750203	0	33	-1.0	-57.44	285.30	-0.76	-58.20
CC(C)SCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750204	0	33	-1.0	-50.09	291.12	1.17	-48.92
CCCCSCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750205	0	36	-1.0	-49.27	315.85	2.12	-47.15
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC(F)=CC=C1F	REAL250004750206	0	30	-1.0	-53.08	276.92	1.76	-51.32
CC1=CC(OCC(=O)[N-]S(=O)(=O)N2CCCC2)=NO1	REAL250004750207	0	33	-1.0	-53.29	297.08	-0.94	-54.23
O=C(CCN1C=CC=CC1=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750208	0	36	-1.0	-57.51	313.54	1.27	-56.24
NC(=O)NCCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750209	0	38	-1.0	-56.36	325.05	-3.68	-60.04
CSCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750210	0	30	-1.0	-46.57	273.05	0.46	-46.11
CC(C)(C)SCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750211	0	36	-1.0	-50.50	307.72	1.65	-48.85
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750212	0	35	-1.0	-49.48	306.15	0.96	-48.52
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750213	0	39	-1.0	-46.44	325.73	-1.05	-47.49
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750214	0	35	-1.0	-48.72	308.54	1.10	-47.62
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC2=CNN=C21	REAL250004750215	0	33	-1.0	-57.01	290.38	0.41	-56.60
O=C([N-]S(=O)(=O)N1CCCC1)C1=C2NN=CC2=CC=C1	REAL250004750215	1	33	-1.0	-57.01	290.38	0.41	-56.60
O=C([N-]S(=O)(=O)N1CCCC1)C1CC1(Cl)Cl	REAL250004750216	0	27	-1.0	-45.56	268.97	1.11	-44.45
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)S1	REAL250004750217	0	33	-1.0	-52.55	300.46	2.12	-50.43
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1C	REAL250004750218	0	40	-1.0	-59.93	332.15	2.98	-56.95
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750219	0	37	-1.0	-59.99	314.67	2.85	-57.14
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1[N+](=O)[O-]	REAL250004750220	0	32	-1.0	-66.03	290.44	2.88	-63.15
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC([N+](=O)[O-])=C1	REAL250004750221	0	32	-1.0	-52.55	294.15	2.28	-50.27
CCCCCCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750222	0	44	-1.0	-48.59	357.31	3.89	-44.70
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750223	0	34	-1.0	-59.62	293.28	2.18	-57.44
CCCCCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750224	0	41	-1.0	-48.32	335.81	3.11	-45.21
CC(C)(C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004750225	0	39	-1.0	-51.90	320.95	3.13	-48.77
COC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004750226	0	37	-1.0	-53.88	320.47	2.38	-51.50
O=C(CCCC1=CC=CC=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750227	0	39	-1.0	-50.19	331.22	3.79	-46.40
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750228	0	36	-1.0	-47.31	309.30	-0.24	-47.55
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN2C=CC=CC2=N1	REAL250004750229	0	33	-1.0	-62.90	294.69	1.92	-60.98
CCCSCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750230	0	33	-1.0	-49.52	294.35	1.34	-48.18
CC(=CC(=O)[N-]S(=O)(=O)N1CCCC1)C1CC1	REAL250004750231	0	34	-1.0	-51.08	285.92	1.97	-49.11
COC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CC=N1	REAL250004750232	0	33	-1.0	-50.43	293.31	-1.68	-52.11
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=NC(Cl)=C1	REAL250004750233	0	29	-1.0	-45.80	277.99	0.26	-45.54
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CN1	REAL250004750234	0	32	-1.0	-62.42	289.49	-3.89	-66.31
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC2=C1OCO2	REAL250004750235	0	33	-1.0	-58.63	291.31	0.93	-57.70
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750236	0	38	-1.0	-52.01	313.84	3.26	-48.75
CC(=CC(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004750237	0	37	-1.0	-51.15	318.15	3.52	-47.63
O=C(C=C1CCCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750238	0	34	-1.0	-52.31	283.04	1.82	-50.49
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750239	0	33	-1.0	-48.83	286.83	0.34	-48.49
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750240	0	37	-1.0	-55.80	317.29	1.84	-53.96
CN1C=C(CCC(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004750241	0	36	-1.0	-51.06	312.55	0.79	-50.27
O=C([N-]S(=O)(=O)N1CCCC1)C1=C(Cl)N=CS1	REAL250004750242	0	26	-1.0	-50.69	266.04	-0.88	-51.57
CCCCSC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750243	0	39	-1.0	-50.57	334.40	2.68	-47.89
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)N1CCCC1	REAL250004750244	0	32	-1.0	-49.30	295.06	0.09	-49.21
CC(C)CCSCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750245	0	39	-1.0	-49.18	333.42	2.63	-46.55
CCOC(CC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750246	0	36	-1.0	-51.04	304.13	1.13	-49.91
CC(C)COC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750247	0	39	-1.0	-52.03	324.47	1.78	-50.25
CCCC(C)=CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750248	0	36	-1.0	-50.48	300.98	2.07	-48.41
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)S1	REAL250004750249	0	33	-1.0	-49.67	300.44	2.11	-47.56
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)SC=C1	REAL250004750250	0	33	-1.0	-52.27	294.51	1.94	-50.33
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750251	0	29	-1.0	-63.63	269.85	-3.74	-67.37
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC2=C1CCC2	REAL250004750252	0	37	-1.0	-56.30	308.44	3.49	-52.81
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750253	0	37	-1.0	-52.11	314.55	1.87	-50.24
CC(CC(=O)[N-]S(=O)(=O)N1CCCC1)C1CC1	REAL250004750254	0	36	-1.0	-48.54	296.38	2.06	-46.48
CC1CCCCC1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750255	0	42	-1.0	-49.92	318.58	2.73	-47.19
CC(C)OCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750256	0	33	-1.0	-51.41	283.17	0.30	-51.11
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750257	0	40	-1.0	-48.72	326.76	3.49	-45.23
CCC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)S1	REAL250004750258	0	32	-1.0	-50.74	295.53	0.14	-50.60
C=CCCOCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750259	0	34	-1.0	-50.61	297.21	0.93	-49.68
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C(=O)N1	REAL250004750260	0	33	-1.0	-68.33	290.15	-0.56	-68.89
COCCOCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750261	0	37	-1.0	-48.79	317.48	-1.48	-50.27
O=C([N-]S(=O)(=O)N1CCCC1)C1CNC(=O)C1	REAL250004750262	0	31	-1.0	-45.76	268.89	-3.20	-48.96
CCCOCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750263	0	33	-1.0	-50.94	284.40	0.37	-50.57
CCCCOC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750264	0	39	-1.0	-51.62	326.12	1.83	-49.79
CC(C)CCOCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750265	0	39	-1.0	-50.74	323.46	1.66	-49.08
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750266	0	42	-1.0	-51.52	343.69	2.35	-49.17
COCCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750267	0	36	-1.0	-48.10	304.99	-0.16	-48.26
C=CCCOC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750268	0	37	-1.0	-51.26	317.43	1.61	-49.65
CN1N=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1C1CC1	REAL250004750269	0	37	-1.0	-54.04	315.63	1.16	-52.88
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C2COCC2=C1	REAL250004750270	0	35	-1.0	-52.54	301.94	0.91	-51.63
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)S1	REAL250004750271	0	29	-1.0	-50.95	274.05	-0.61	-51.56
O=C(C=CC1=CSC=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004750272	0	30	-1.0	-55.13	284.68	-0.11	-55.24
CCC(OC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750273	0	33	-1.0	-50.23	282.27	0.17	-50.06
CN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750274	0	30	-1.0	-47.84	264.89	-0.24	-48.08
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004750275	0	33	-1.0	-47.33	297.85	-3.34	-50.67
O=C([N-]S(=O)(=O)N1CCCC1)C1(C(F)(F)F)CC1	REAL250004750276	0	30	-1.0	-47.03	273.93	1.29	-45.74
CN1C=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004750277	0	33	-1.0	-52.11	291.15	-0.01	-52.12
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750278	0	36	-1.0	-49.32	308.63	1.19	-48.13
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750279	0	36	-1.0	-50.64	309.74	2.87	-47.77
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCCCC1	REAL250004750280	0	39	-1.0	-50.36	301.63	2.25	-48.11
COC(C)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750281	0	33	-1.0	-50.59	281.13	-0.15	-50.74
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004750282	0	34	-1.0	-46.76	309.19	2.59	-44.17
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC(F)=C1F	REAL250004750283	0	30	-1.0	-56.50	276.80	1.76	-54.74
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCOCC1	REAL250004750284	0	37	-1.0	-49.23	295.34	-0.24	-49.47
CC1CCCC(CC(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004750285	0	42	-1.0	-49.42	329.01	3.10	-46.32
CCCC(C)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750286	0	38	-1.0	-48.41	306.27	2.01	-46.40
CCSC(C(=O)[N-]S(=O)(=O)N1CCCC1)C(C)C	REAL250004750287	0	39	-1.0	-51.76	324.64	2.51	-49.25
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750288	0	41	-1.0	-48.53	323.43	2.52	-46.01
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750289	0	33	-1.0	-58.00	291.91	2.36	-55.64
O=C(CCN1CCCC1=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750290	0	37	-1.0	-55.95	314.38	0.28	-55.67
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750291	0	39	-1.0	-51.18	326.51	3.36	-47.82
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCOC1	REAL250004750292	0	34	-1.0	-47.97	281.51	-0.63	-48.60
O=C([N-]S(=O)(=O)N1CCCC1)C1=CSC=N1	REAL250004750293	0	26	-1.0	-55.83	251.66	-1.59	-57.42
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)N1CCCC1	REAL250004750294	0	40	-1.0	-50.84	313.65	2.80	-48.04
O=C(CCCN1C=CC=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004750295	0	36	-1.0	-55.70	312.21	0.97	-54.73
CCOCCOC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750296	0	40	-1.0	-56.54	338.60	0.48	-56.06
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=CO1	REAL250004750297	0	29	-1.0	-54.54	261.19	-3.16	-57.70
COC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)SC=C1	REAL250004750298	0	31	-1.0	-60.40	285.34	0.85	-59.55
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004750299	0	39	-1.0	-51.19	326.68	3.40	-47.79
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004750300	0	36	-1.0	-51.42	290.70	1.61	-49.81
CN1C=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C1=O	REAL250004750301	0	33	-1.0	-71.15	288.92	0.74	-70.41
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC2=CC=CC=C21	REAL250004750302	0	37	-1.0	-51.41	311.19	3.23	-48.18
COC(=O)NCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750303	0	34	-1.0	-51.48	299.95	-3.06	-54.54
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750304	0	39	-1.0	-49.49	325.10	3.48	-46.01
COC(=O)NCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750305	0	37	-1.0	-49.29	321.45	-2.26	-51.55
O=C(CC1=CCCCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750306	0	37	-1.0	-50.01	304.18	2.43	-47.58
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750307	0	41	-1.0	-48.92	326.55	2.45	-46.47
CCC(CC(=O)[N-]S(=O)(=O)N1CCCC1)C(C)C	REAL250004750308	0	41	-1.0	-48.41	314.65	2.33	-46.08
COCC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750309	0	33	-1.0	-46.91	281.72	-1.02	-47.93
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CC=C1F	REAL250004750310	0	33	-1.0	-48.48	292.65	2.32	-46.16
O=C(COCC1CCCO1)[N-]S(=O)(=O)N1CCCC1	REAL250004750311	0	38	-1.0	-56.28	320.52	0.00	-56.28
O=C([N-]S(=O)(=O)N1CCCC1)C1=COC2=CC=CC=C12	REAL250004750312	0	33	-1.0	-56.28	294.07	1.85	-54.43
O=C([N-]S(=O)(=O)N1CCCC1)C1COC2=CC=CC=C21	REAL250004750313	0	35	-1.0	-52.91	302.10	1.20	-51.71
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750314	0	38	-1.0	-51.32	316.37	0.72	-50.60
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750315	0	35	-1.0	-62.70	313.46	-2.47	-65.17
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750316	0	33	-1.0	-53.47	288.49	-0.10	-53.57
CSC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750317	0	31	-1.0	-51.48	291.75	0.67	-50.81
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750318	0	39	-1.0	-49.76	326.13	3.48	-46.28
CCN1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004750319	0	33	-1.0	-52.44	291.88	0.16	-52.28
COC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004750320	0	32	-1.0	-45.07	287.96	-3.71	-48.78
CCCCOCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750321	0	36	-1.0	-50.80	305.90	1.15	-49.65
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN2C=NN=C2C=C1	REAL250004750322	0	32	-1.0	-46.17	286.96	2.89	-43.28
CNC(=O)C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004750323	0	37	-1.0	-48.31	308.93	-0.80	-49.11
O=C(CC1CCOCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750324	0	37	-1.0	-48.36	299.23	0.09	-48.27
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004750325	0	32	-1.0	-50.88	294.03	0.03	-50.85
CSCC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750326	0	33	-1.0	-46.93	291.48	1.02	-45.91
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750327	0	39	-1.0	-59.19	330.92	-0.84	-60.03
COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C(C)=C1	REAL250004750328	0	37	-1.0	-51.63	311.38	1.60	-50.03
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2=CC=CC=C21	REAL250004750329	0	34	-1.0	-52.04	293.39	2.76	-49.28
CC1CCCC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004750330	0	39	-1.0	-51.10	304.80	2.19	-48.91
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=CO1	REAL250004750331	0	35	-1.0	-55.71	302.69	-1.75	-57.46
O=C(COC1CCOCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750332	0	38	-1.0	-52.24	315.99	-0.16	-52.40
CCCCC(CC)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750333	0	44	-1.0	-49.78	345.80	3.40	-46.38
O=C([N-]S(=O)(=O)N1CCCC1)C1CCSCC1	REAL250004750334	0	34	-1.0	-47.35	289.83	1.50	-45.85
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750335	0	36	-1.0	-59.99	309.84	0.62	-59.37
CC1CCC(CC(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750336	0	42	-1.0	-49.65	329.01	3.10	-46.55
CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C(C)(C)C	REAL250004750337	0	38	-1.0	-48.18	294.78	1.44	-46.74
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750338	0	42	-1.0	-51.01	331.32	3.20	-47.81
O=C(CCC1CCCCO1)[N-]S(=O)(=O)N1CCCC1	REAL250004750339	0	40	-1.0	-50.20	324.34	1.13	-49.07
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750340	0	37	-1.0	-45.96	312.98	0.93	-45.03
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750341	0	40	-1.0	-52.82	328.25	2.35	-50.47
COC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750342	0	33	-1.0	-52.69	274.77	-0.25	-52.94
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2CCC1O2	REAL250004750343	0	35	-1.0	-47.55	282.03	-0.45	-48.00
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=NN1C	REAL250004750344	0	32	-1.0	-55.60	281.88	-1.68	-57.28
CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CS1	REAL250004750345	0	33	-1.0	-49.62	297.32	1.92	-47.70
CC(C)(C)CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750346	0	38	-1.0	-49.03	305.05	1.67	-47.36
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750347	0	39	-1.0	-51.23	326.66	3.40	-47.83
CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CSC=C1	REAL250004750348	0	33	-1.0	-49.32	296.33	1.74	-47.58
CCOC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CC=N1	REAL250004750349	0	36	-1.0	-50.48	315.17	-0.75	-51.23
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=CO1	REAL250004750350	0	32	-1.0	-55.00	282.68	-2.38	-57.38
CCCCSCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750351	0	39	-1.0	-46.36	337.52	2.92	-43.44
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750352	0	40	-1.0	-50.84	325.43	3.11	-47.73
CSCCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750353	0	36	-1.0	-47.80	316.05	2.00	-45.80
O=C(CC1CCOC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750354	0	34	-1.0	-48.96	282.69	-0.73	-49.69
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750355	0	39	-1.0	-51.07	304.88	2.20	-48.87
O=C([N-]S(=O)(=O)N1CCCC1)C1=C2C=CC=CN2N=C1	REAL250004750356	0	33	-1.0	-60.17	292.83	1.29	-58.88
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCCCCC1	REAL250004750357	0	42	-1.0	-51.28	311.94	2.63	-48.65
CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CO1	REAL250004750358	0	33	-1.0	-52.25	289.17	1.39	-50.86
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750359	0	33	-1.0	-50.44	293.77	2.35	-48.09
CC1CCC(CCC(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750360	0	40	-1.0	-50.98	327.49	1.09	-49.89
CCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750361	0	38	-1.0	-47.56	295.74	1.59	-45.97
CCCCCCC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750362	0	44	-1.0	-49.27	353.00	3.62	-45.65
O=C(CCC1CCOCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750363	0	40	-1.0	-49.50	321.65	0.79	-48.71
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750364	0	36	-1.0	-53.53	311.07	2.25	-51.28
O=C(CCCC1CCCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750365	0	42	-1.0	-48.83	335.52	3.37	-45.46
CN1N=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1C1CC1	REAL250004750366	0	37	-1.0	-60.89	320.09	1.25	-59.64
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750367	0	32	-1.0	-50.27	277.17	0.51	-49.76
CCCCCC(C)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750368	0	44	-1.0	-48.20	349.27	3.57	-44.63
CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCCC1	REAL250004750369	0	39	-1.0	-50.90	309.71	2.35	-48.55
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C(F)=C1	REAL250004750370	0	33	-1.0	-57.53	291.90	2.37	-55.16
CC1=CSC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750371	0	30	-1.0	-52.05	274.01	1.15	-50.90
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)S1	REAL250004750372	0	28	-1.0	-45.63	278.75	1.11	-44.52
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750373	0	33	-1.0	-54.68	288.18	1.01	-53.67
O=C(CCC1CCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750374	0	36	-1.0	-48.86	298.05	2.07	-46.79
C=CCOCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750375	0	37	-1.0	-50.25	318.25	0.60	-49.65
O=C(CCC(F)(F)F)[N-]S(=O)(=O)N1CCCC1	REAL250004750376	0	29	-1.0	-43.52	267.95	0.38	-43.14
O=C(CC1CCCCCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750377	0	42	-1.0	-50.32	320.51	2.86	-47.46
CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CN(C)N=C1	REAL250004750378	0	36	-1.0	-54.09	310.07	0.53	-53.56
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750379	0	44	-1.0	-50.63	347.47	3.23	-47.40
O=C(CCC1=COC=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750380	0	33	-1.0	-49.81	290.47	0.96	-48.85
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750381	0	41	-1.0	-51.00	315.26	2.12	-48.88
O=C(CCC1CCCOC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750382	0	40	-1.0	-48.47	321.57	0.80	-47.67
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750383	0	32	-1.0	-56.48	277.83	0.39	-56.09
CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004750384	0	36	-1.0	-52.35	292.61	1.50	-50.85
CC1(C)C(C(=O)[N-]S(=O)(=O)N2CCCC2)C1(C)C	REAL250004750385	0	39	-1.0	-51.51	311.40	2.32	-49.19
CCOCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750386	0	33	-1.0	-46.63	283.85	-0.74	-47.37
O=C(CCC1CCOC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750387	0	37	-1.0	-50.00	303.77	0.00	-50.00
N#CC1=CSC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750388	0	28	-1.0	-48.98	278.08	0.92	-48.06
COC1=CSC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750389	0	31	-1.0	-51.63	287.63	-0.13	-51.76
CC(C)CCCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750390	0	44	-1.0	-48.32	353.38	3.61	-44.71
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750391	0	36	-1.0	-49.22	312.40	1.94	-47.28
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750392	0	33	-1.0	-54.43	293.98	-1.77	-56.20
O=C(COC1CCOC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750393	0	35	-1.0	-50.59	298.32	-0.99	-51.58
O=C([N-]S(=O)(=O)N1CCCC1)C1CC12CCCC2	REAL250004750394	0	37	-1.0	-51.81	301.34	2.52	-49.29
O=C([N-]S(=O)(=O)N1CCCC1)C1CC(F)(F)C1	REAL250004750395	0	30	-1.0	-44.56	268.30	0.67	-43.89
CCCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750396	0	36	-1.0	-52.54	302.58	1.96	-50.58
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750397	0	41	-1.0	-52.52	314.85	1.85	-50.67
COCCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004750398	0	40	-1.0	-52.24	326.48	0.54	-51.70
CN1C=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750399	0	31	-1.0	-58.81	275.12	1.12	-57.69
O=C(CC1CCCCO1)[N-]S(=O)(=O)N1CCCC1	REAL250004750400	0	37	-1.0	-52.88	302.43	1.16	-51.72
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCO1	REAL250004750401	0	34	-1.0	-51.83	282.97	-0.63	-52.46
CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)COC1	REAL250004750402	0	34	-1.0	-51.40	284.07	-0.89	-52.29
COCC(C)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750403	0	36	-1.0	-49.54	299.49	-0.30	-49.84
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750404	0	36	-1.0	-49.02	306.60	1.36	-47.66
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750405	0	32	-1.0	-49.92	283.16	0.42	-49.50
CC1(C)CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750406	0	42	-1.0	-50.40	324.46	2.65	-47.75
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750407	0	36	-1.0	-52.83	300.18	3.03	-49.80
O=C([N-]S(=O)(=O)N1CCCC1)C1CCNC(=O)C1	REAL250004750408	0	34	-1.0	-49.66	287.38	-2.24	-51.90
CC1=NOC(CCC(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750409	0	34	-1.0	-45.95	301.30	-1.40	-47.35
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750410	0	32	-1.0	-50.24	277.22	0.47	-49.77
CCC1(C)CC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750411	0	36	-1.0	-51.45	292.52	1.81	-49.64
O=C([N-]S(=O)(=O)N1CCCC1)C1CC12CCC2	REAL250004750412	0	34	-1.0	-51.72	286.15	1.94	-49.78
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750413	0	38	-1.0	-57.80	321.92	1.54	-56.26
CCC(CC)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750414	0	38	-1.0	-49.27	302.80	1.85	-47.42
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN=CC(F)=C1	REAL250004750415	0	29	-1.0	-46.05	267.35	-0.11	-46.16
CCCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004750416	0	39	-1.0	-53.27	315.94	2.34	-50.93
CCC(=CC(=O)[N-]S(=O)(=O)N1CCCC1)CC	REAL250004750417	0	36	-1.0	-50.73	298.09	2.02	-48.71
CC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750418	0	32	-1.0	-51.09	282.38	0.47	-50.62
CC1CCC(CC(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004750419	0	39	-1.0	-49.45	312.07	2.48	-46.97
CC1CCC(=CC(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004750420	0	37	-1.0	-52.29	304.59	2.46	-49.83
CC(C)C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750421	0	36	-1.0	-52.66	294.16	1.57	-51.09
O=C([N-]S(=O)(=O)N1CCCC1)C1CCSC1	REAL250004750422	0	31	-1.0	-45.29	271.17	0.82	-44.47
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)N1CCCC1	REAL250004750423	0	32	-1.0	-54.40	284.34	0.02	-54.38
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004750423	1	32	-1.0	-54.40	284.34	0.02	-54.38
O=C(CC1CCSCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750424	0	37	-1.0	-47.51	308.04	2.17	-45.34
CCOC(CC(=O)[N-]S(=O)(=O)N1CCCC1)C(C)C	REAL250004750425	0	42	-1.0	-50.79	335.27	2.04	-48.75
O=C(CN1C=C(C2CC2)N=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004750426	0	36	-1.0	-56.58	314.27	0.42	-56.16
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750427	0	33	-1.0	-54.92	289.90	0.94	-53.98
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750428	0	35	-1.0	-46.74	300.14	0.53	-46.21
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750429	0	37	-1.0	-48.63	312.54	2.72	-45.91
CSC=CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750430	0	28	-1.0	-49.92	263.98	0.13	-49.79
CCC1CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750431	0	37	-1.0	-54.09	307.14	1.37	-52.72
CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004750432	0	39	-1.0	-50.66	305.06	2.88	-47.78
CC(C)CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004750433	0	42	-1.0	-52.02	324.22	3.20	-48.82
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1F	REAL250004750434	0	33	-1.0	-58.72	290.81	2.32	-56.40
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750435	0	35	-1.0	-56.54	295.98	1.13	-55.41
O=C([N-]S(=O)(=O)N1CCCC1)C(C1CC1)C1CC1	REAL250004750436	0	37	-1.0	-50.33	310.15	2.82	-47.51
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750437	0	37	-1.0	-49.57	322.64	1.23	-48.34
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=C1	REAL250004750438	0	32	-1.0	-56.76	283.24	0.35	-56.41
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750439	0	33	-1.0	-51.98	291.00	1.16	-50.82
CCCC(C(=O)[N-]S(=O)(=O)N1CCCC1)C(C)C	REAL250004750440	0	41	-1.0	-49.70	319.66	2.88	-46.82
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750441	0	37	-1.0	-54.56	310.55	2.94	-51.62
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750442	0	36	-1.0	-57.84	312.82	0.49	-57.35
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750443	0	33	-1.0	-57.21	290.97	-0.42	-57.63
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004750444	0	36	-1.0	-47.90	314.91	-0.74	-48.64
CN(CC(=O)[N-]S(=O)(=O)N1CCCC1)C(=O)C1CC1	REAL250004750445	0	37	-1.0	-58.08	316.91	0.81	-57.27
CCCC(CCC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750446	0	41	-1.0	-49.02	325.82	3.31	-45.71
CC1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CCCCC1	REAL250004750447	0	42	-1.0	-48.53	316.11	2.73	-45.80
O=C([N-]S(=O)(=O)N1CCCC1)C1SCCS1	REAL250004750448	0	29	-1.0	-51.75	273.72	0.93	-50.82
COCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750449	0	36	-1.0	-47.58	300.35	-0.39	-47.97
CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCOCC1	REAL250004750450	0	40	-1.0	-49.03	315.73	0.54	-48.49
O=C(CC1=CC=CO1)[N-]S(=O)(=O)N1CCCC1	REAL250004750451	0	30	-1.0	-50.87	269.08	0.34	-50.53
O=C([N-]S(=O)(=O)N1CCCC1)C1CSCCS1	REAL250004750452	0	32	-1.0	-49.92	292.69	1.24	-48.68
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750453	0	36	-1.0	-49.38	313.79	1.82	-47.56
CSC(C)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750454	0	33	-1.0	-51.15	288.88	1.02	-50.13
COCCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750455	0	37	-1.0	-51.48	314.89	0.25	-51.23
CCCN1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=N1	REAL250004750456	0	35	-1.0	-53.75	308.38	-0.58	-54.33
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750457	0	33	-1.0	-47.30	288.39	2.35	-44.95
CCC(SC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750458	0	33	-1.0	-47.59	291.68	1.00	-46.59
CC1(OCC(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004750459	0	37	-1.0	-52.58	305.51	1.37	-51.21
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCCO1	REAL250004750460	0	34	-1.0	-52.95	283.11	0.58	-52.37
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004750461	0	34	-1.0	-52.44	282.63	1.78	-50.66
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750462	0	31	-1.0	-48.14	287.01	-3.65	-51.79
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004750463	0	38	-1.0	-50.40	321.05	1.66	-48.74
CCC(C)OCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750464	0	36	-1.0	-51.78	303.94	1.11	-50.67
O=C([N-]S(=O)(=O)N1CCCC1)C1=C2CCCCN2N=C1	REAL250004750465	0	37	-1.0	-54.55	309.38	0.93	-53.62
CC1=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C(C)S1	REAL250004750466	0	32	-1.0	-56.39	290.65	-0.06	-56.45
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)SC=N1	REAL250004750467	0	32	-1.0	-50.02	290.59	0.01	-50.01
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750468	0	35	-1.0	-63.60	308.70	2.09	-61.51
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004750469	0	35	-1.0	-53.71	306.47	2.01	-51.70
O=C([N-]S(=O)(=O)N1CCCC1)C12CCC(CC1)C2	REAL250004750470	0	37	-1.0	-52.73	296.93	2.03	-50.70
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750471	0	36	-1.0	-52.03	310.98	1.47	-50.56
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=NC(C2CC2)=C1	REAL250004750472	0	36	-1.0	-50.24	310.88	1.86	-48.38
CO[C@@H](C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004750473	0	37	-1.0	-53.85	320.48	2.38	-51.47
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCCS1	REAL250004750474	0	34	-1.0	-52.55	291.80	1.48	-51.07
CC1CCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750475	0	36	-1.0	-50.89	287.47	1.59	-49.30
CCC(C)CCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750476	0	44	-1.0	-48.37	350.11	3.49	-44.88
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750477	0	36	-1.0	-49.89	318.77	1.93	-47.96
COCCCOCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750478	0	37	-1.0	-52.47	318.07	-0.56	-53.03
CCCCCC(CC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750479	0	44	-1.0	-48.60	347.33	4.10	-44.50
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC(Cl)=N1	REAL250004750480	0	29	-1.0	-53.85	278.66	0.13	-53.72
CC1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1=O	REAL250004750481	0	38	-1.0	-48.93	309.47	1.32	-47.61
O=C([N-]S(=O)(=O)N1CCCC1)C1=NN(C(F)F)C=C1	REAL250004750482	0	30	-1.0	-53.06	283.13	-0.54	-53.60
CC(C)(C)OCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750483	0	36	-1.0	-51.98	297.20	0.69	-51.29
COCCCC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750484	0	39	-1.0	-48.78	322.15	0.35	-48.43
CN(CC(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004750485	0	38	-1.0	-51.90	318.88	2.44	-49.46
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750486	0	36	-1.0	-57.56	312.57	0.19	-57.37
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CC(=O)N1	REAL250004750487	0	33	-1.0	-56.68	292.39	-0.91	-57.59
CC(C)(C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CN=C1	REAL250004750488	0	38	-1.0	-49.90	316.04	1.32	-48.58
CCCC(CCC)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750489	0	44	-1.0	-49.70	341.86	3.29	-46.41
O=C(CCCC(F)(F)F)[N-]S(=O)(=O)N1CCCC1	REAL250004750490	0	32	-1.0	-48.82	289.45	1.15	-47.67
CCCC(=CC(=O)[N-]S(=O)(=O)N1CCCC1)CCC	REAL250004750491	0	42	-1.0	-50.91	341.09	3.57	-47.34
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750492	0	38	-1.0	-48.49	304.30	1.27	-47.22
O=C(C=C1CCSCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750493	0	35	-1.0	-48.53	299.20	1.94	-46.59
CSC(C)CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750494	0	36	-1.0	-50.08	310.80	1.75	-48.33
C#CCCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750495	0	34	-1.0	-48.59	298.60	2.06	-46.53
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C(=O)N1	REAL250004750496	0	36	-1.0	-68.71	306.35	0.13	-68.58
COCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750497	0	34	-1.0	-54.25	289.39	0.43	-53.82
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C(C)=N1	REAL250004750498	0	34	-1.0	-45.92	294.17	0.22	-45.70
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)OC=N1	REAL250004750499	0	29	-1.0	-50.45	261.05	-3.18	-53.63
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750500	0	32	-1.0	-51.32	283.05	-2.44	-53.76
CN1C=NN(CC(=O)[N-]S(=O)(=O)N2CCCC2)C1=O	REAL250004750501	0	33	-1.0	-62.66	296.93	0.67	-61.99
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750502	0	39	-1.0	-51.26	322.42	3.23	-48.03
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750503	0	36	-1.0	-53.90	309.98	0.61	-53.29
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750504	0	26	-1.0	-42.57	260.16	0.37	-42.20
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750505	0	37	-1.0	-60.40	318.94	-0.55	-60.95
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750506	0	35	-1.0	-49.02	304.56	1.22	-47.80
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750507	0	38	-1.0	-55.59	322.27	2.31	-53.28
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004750508	0	42	-1.0	-51.15	324.48	2.64	-48.51
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC2=CN=CN2C=C1	REAL250004750509	0	33	-1.0	-53.23	293.22	3.01	-50.22
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC2=C[NH+]=CN2C=C1	REAL250004750509	1	34	0.0	-66.85	296.65	3.51	-63.34
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750510	0	34	-1.0	-45.69	298.38	-2.80	-48.49
CC(C(=O)[N-]S(=O)(=O)N1CCCC1)=C1CCCC1	REAL250004750511	0	37	-1.0	-53.22	301.17	2.62	-50.60
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750512	0	35	-1.0	-47.97	305.15	1.21	-46.76
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004750513	0	35	-1.0	-52.00	303.91	1.23	-50.77
C#CCOCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750514	0	32	-1.0	-47.57	289.63	-0.20	-47.77
C=C(C)C(CC(=O)[N-]S(=O)(=O)N1CCCC1)OCC	REAL250004750515	0	40	-1.0	-51.27	336.58	2.05	-49.22
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750516	0	41	-1.0	-48.40	313.81	2.38	-46.02
CC1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)CCO1	REAL250004750517	0	37	-1.0	-49.27	296.66	0.01	-49.26
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004750518	0	36	-1.0	-50.59	291.98	1.72	-48.87
CC1=C(C=CC(=O)[N-]S(=O)(=O)N2CCCC2)C=NN1C	REAL250004750519	0	37	-1.0	-55.83	320.08	0.98	-54.85
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750520	0	37	-1.0	-53.13	324.84	2.48	-50.65
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=[N+]([O-])C=C1	REAL250004750521	0	30	-1.0	-48.55	273.37	0.22	-48.33
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CC=N1	REAL250004750522	0	37	-1.0	-52.10	315.80	1.33	-50.77
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C2N=CNC2=N1	REAL250004750523	0	32	-1.0	-57.57	287.37	0.38	-57.19
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C2N=CN=C2N1	REAL250004750523	1	32	-1.0	-43.79	286.37	0.59	-43.20
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC2=NNN=C2N=C1	REAL250004750524	0	31	-1.0	-46.40	281.39	-1.85	-48.25
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN=CN=C1	REAL250004750525	0	28	-1.0	-45.53	255.86	-0.37	-45.90
CCC(C)(CC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750526	0	38	-1.0	-51.50	298.91	1.38	-50.12
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=C1	REAL250004750527	0	37	-1.0	-58.55	313.32	0.10	-58.45
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=C1C	REAL250004750528	0	37	-1.0	-54.58	311.70	-0.38	-54.96
O=C([N-]S(=O)(=O)N1CCCC1)C1CC12CCOC2	REAL250004750529	0	35	-1.0	-50.37	292.45	-0.01	-50.38
O=C([N-]S(=O)(=O)N1CCCC1)C1=CCOCC1	REAL250004750530	0	32	-1.0	-51.47	273.02	-0.58	-52.05
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004750531	0	39	-1.0	-49.93	331.22	3.64	-46.29
COC(=O)C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750532	0	33	-1.0	-48.96	291.93	0.91	-48.05
CC#CCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750533	0	34	-1.0	-51.02	298.93	2.24	-48.78
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)OC(C2CC2)=N1	REAL250004750534	0	36	-1.0	-51.66	314.51	-0.85	-52.51
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCOC1	REAL250004750535	0	34	-1.0	-47.36	281.84	-1.01	-48.37
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750536	0	44	-1.0	-49.95	343.74	2.97	-46.98
O=C([N-]S(=O)(=O)N1CCCC1)C1C=CCCC1	REAL250004750537	0	34	-1.0	-50.37	282.51	1.63	-48.74
O=C(CN1CCOCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750538	0	36	-1.0	-48.80	294.81	-2.80	-51.60
CCC(C(=O)[N-]S(=O)(=O)N1CCCC1)[NH+](CC)CC	REAL250004750539	0	44	0.0	-37.41	330.17	2.32	-35.09
CCC(C(=O)[N-]S(=O)(=O)N1CCCC1)N(CC)CC	REAL250004750539	1	43	-1.0	-49.09	331.49	0.48	-48.61
COC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004750540	0	34	-1.0	-50.22	283.01	-0.56	-50.78
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CO1	REAL250004750541	0	31	-1.0	-54.85	286.84	-3.67	-58.52
N#CC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C2	REAL250004750542	0	38	-1.0	-51.55	324.41	2.72	-48.83
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C2C=CNC2=N1	REAL250004750543	0	33	-1.0	-59.84	293.02	0.78	-59.06
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCCCC1	REAL250004750544	0	42	-1.0	-48.35	306.77	3.09	-45.26
CC1=NSC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750545	0	29	-1.0	-45.65	268.04	-0.22	-45.87
CCC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=NN1C	REAL250004750546	0	36	-1.0	-60.49	311.18	0.49	-60.00
CN1CCOCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750547	0	36	-1.0	-49.23	295.52	-3.12	-52.35
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCOC1	REAL250004750548	0	37	-1.0	-53.38	296.56	-0.10	-53.48
C#CCCCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750549	0	37	-1.0	-50.13	320.10	2.85	-47.28
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004750550	0	42	-1.0	-50.69	332.16	2.97	-47.72
CC1(C)CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004750551	0	39	-1.0	-50.53	312.54	2.25	-48.28
CCCN1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004750552	0	36	-1.0	-51.90	313.37	0.92	-50.98
COC(C)CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750553	0	36	-1.0	-49.94	303.03	-0.17	-50.11
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CN=C1C1CC1	REAL250004750554	0	36	-1.0	-52.01	307.91	2.16	-49.85
C[C@H](C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004750555	0	36	-1.0	-50.85	305.25	2.72	-48.13
C[C@@H](C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004750556	0	36	-1.0	-50.86	305.25	2.73	-48.13
CCC1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)CCO1	REAL250004750557	0	40	-1.0	-49.65	317.43	0.84	-48.81
CCC(C)C(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750558	0	38	-1.0	-49.04	300.91	1.71	-47.33
CC(C)OCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750559	0	39	-1.0	-50.29	325.62	0.77	-49.52
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750560	0	34	-1.0	-49.74	289.37	-0.78	-50.52
C=CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004750561	0	37	-1.0	-50.41	304.35	2.73	-47.68
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2=CC=CC=C2C1	REAL250004750562	0	37	-1.0	-50.34	310.66	3.27	-47.07
COC1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004750563	0	37	-1.0	-52.48	303.11	1.12	-51.36
CC1OCCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750564	0	37	-1.0	-47.55	298.39	0.07	-47.48
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750565	0	40	-1.0	-58.62	324.30	1.43	-57.19
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004750566	0	35	-1.0	-52.00	303.91	1.23	-50.77
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC(Cl)=CS1	REAL250004750567	0	27	-1.0	-48.45	274.02	1.05	-47.40
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004750568	0	34	-1.0	-49.67	298.89	1.03	-48.64
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCCC1	REAL250004750569	0	39	-1.0	-51.39	304.39	2.07	-49.32
O=C([N-]S(=O)(=O)N1CCCC1)C1=CSC(Cl)=C1	REAL250004750570	0	27	-1.0	-49.20	274.15	1.09	-48.11
COC1CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750571	0	40	-1.0	-53.92	320.87	0.90	-53.02
CCN1C=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004750572	0	36	-1.0	-52.07	312.68	0.86	-51.21
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004750573	0	36	-1.0	-52.39	310.52	0.67	-51.72
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750574	0	39	-1.0	-51.01	324.06	3.35	-47.66
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750575	0	37	-1.0	-59.72	314.67	2.85	-56.87
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)N1CCCC1	REAL250004750576	0	32	-1.0	-53.58	283.92	0.58	-53.00
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004750577	0	34	-1.0	-49.77	296.35	-0.99	-50.76
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CO1	REAL250004750578	0	30	-1.0	-53.59	270.60	0.33	-53.26
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750579	0	40	-1.0	-52.85	325.05	0.76	-52.09
O=C(CC1=NNC=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750580	0	30	-1.0	-56.66	267.39	-1.34	-58.00
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750581	0	42	-1.0	-50.07	329.56	3.02	-47.05
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750582	0	39	-1.0	-50.77	307.74	2.27	-48.50
COC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=NN1C	REAL250004750583	0	34	-1.0	-57.53	293.55	-2.40	-59.93
CC1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)CO1	REAL250004750584	0	34	-1.0	-47.13	283.24	-0.69	-47.82
CC(C)C(F)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750585	0	32	-1.0	-46.63	270.80	0.62	-46.01
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750586	0	33	-1.0	-48.32	286.70	0.61	-47.71
O=C([N-]S(=O)(=O)N1CCCC1)C1=CCCCCC1	REAL250004750587	0	37	-1.0	-53.37	296.93	2.40	-50.97
O=C(CC1=COC=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750588	0	30	-1.0	-50.23	269.07	0.16	-50.07
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004750589	0	32	-1.0	-48.06	284.52	-1.04	-49.10
COC(C(=O)[N-]S(=O)(=O)N1CCCC1)C(C)C	REAL250004750590	0	36	-1.0	-50.14	297.36	1.32	-48.82
CN1CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1=O	REAL250004750591	0	34	-1.0	-53.39	291.05	-0.94	-54.33
COC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCCC1	REAL250004750592	0	40	-1.0	-52.05	305.38	2.71	-49.34
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750593	0	39	-1.0	-51.65	307.58	2.07	-49.58
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750594	0	40	-1.0	-54.38	316.82	1.71	-52.67
O=C([N-]S(=O)(=O)N1CCCC1)C1=C2C=NC=CN2N=C1	REAL250004750595	0	32	-1.0	-53.68	287.82	-0.54	-54.22
CCOC1CC(CC(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004750596	0	40	-1.0	-53.25	331.35	1.23	-52.02
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CNC(=O)C1	REAL250004750597	0	34	-1.0	-47.00	288.46	-2.69	-49.69
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750598	0	36	-1.0	-47.65	309.99	0.54	-47.11
O=C([N-]S(=O)(=O)N1CCCC1)C1(F)CCCC1	REAL250004750599	0	33	-1.0	-49.22	277.99	1.09	-48.13
CCC1=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CO1	REAL250004750600	0	32	-1.0	-54.24	286.68	-2.48	-56.72
CCOC1=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CO1	REAL250004750601	0	33	-1.0	-52.63	297.99	-4.05	-56.68
O=C(CC1C=CCCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750602	0	37	-1.0	-51.28	300.47	2.38	-48.90
N#CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750603	0	31	-1.0	-58.39	289.20	1.90	-56.49
CC(=O)CCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750604	0	34	-1.0	-57.78	294.52	0.68	-57.10
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750605	0	40	-1.0	-60.77	327.68	1.58	-59.19
CC1CCCC1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750606	0	39	-1.0	-49.98	312.40	2.44	-47.54
CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004750607	0	36	-1.0	-50.85	305.25	2.72	-48.13
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=NC=N1	REAL250004750608	0	28	-1.0	-50.61	256.79	-0.48	-51.09
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750609	0	35	-1.0	-58.08	304.90	0.98	-57.10
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC(F)C1	REAL250004750610	0	33	-1.0	-48.40	278.96	1.20	-47.20
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750611	0	34	-1.0	-49.72	300.41	2.52	-47.20
O=C([N-]S(=O)(=O)N1CCCC1)C1(F)CCC1	REAL250004750612	0	30	-1.0	-49.08	261.02	0.54	-48.54
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCC(F)(F)C1	REAL250004750613	0	36	-1.0	-48.36	301.61	1.88	-46.48
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1C#N	REAL250004750614	0	34	-1.0	-51.27	306.46	2.47	-48.80
CCOCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750615	0	37	-1.0	-54.43	310.38	1.38	-53.05
CC1CC(C)C(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750616	0	37	-1.0	-54.22	300.36	1.52	-52.70
O=C(COC1=CSC=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750617	0	31	-1.0	-50.95	288.07	1.09	-49.86
CCC1CCCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750618	0	42	-1.0	-50.14	319.02	2.78	-47.36
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750619	0	41	-1.0	-51.78	320.41	2.14	-49.64
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1C[C@@H]1C(F)F	REAL250004750620	0	30	-1.0	-49.64	271.96	0.87	-48.77
CCCCC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750621	0	38	-1.0	-49.40	310.00	2.05	-47.35
CN1N=NC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750622	0	29	-1.0	-44.03	259.92	-1.64	-45.67
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCOCC1	REAL250004750623	0	37	-1.0	-49.56	293.03	0.41	-49.15
COC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750624	0	36	-1.0	-52.02	290.87	0.49	-51.53
O=C([N-]S(=O)(=O)N1CCCC1)C1=NC=CS1	REAL250004750625	0	26	-1.0	-52.05	252.40	-1.46	-53.51
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750626	0	32	-1.0	-55.86	292.77	-0.12	-55.98
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C(C#N)O1	REAL250004750627	0	31	-1.0	-44.18	287.40	0.84	-43.34
O=C(CC1CCC(F)(F)C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750628	0	36	-1.0	-46.51	304.46	2.05	-44.46
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750629	0	33	-1.0	-41.21	280.80	0.72	-40.49
CCC(C)(OC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750630	0	36	-1.0	-53.40	293.20	0.34	-53.06
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC(F)(F)C1	REAL250004750631	0	33	-1.0	-45.19	284.33	1.26	-43.93
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)N1CCCC1)[NH+](C)C	REAL250004750632	0	41	0.0	-41.44	309.72	1.48	-39.96
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)N1CCCC1)N(C)C	REAL250004750632	1	40	-1.0	-48.12	309.98	-0.43	-48.55
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=CO1	REAL250004750633	0	33	-1.0	-53.03	288.18	1.09	-51.94
O=C([N-]S(=O)(=O)N1CCCC1)C1=COC(C2CCC2)=N1	REAL250004750634	0	36	-1.0	-53.98	313.20	-1.16	-55.14
O=C(CC1CCCOC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750635	0	37	-1.0	-50.68	299.16	0.11	-50.57
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004750636	0	34	-1.0	-50.54	298.70	-0.63	-51.17
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=CN1C	REAL250004750637	0	34	-1.0	-59.32	290.32	1.58	-57.74
CC1COCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750638	0	37	-1.0	-49.76	298.14	-0.08	-49.84
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=NS1	REAL250004750639	0	29	-1.0	-54.61	272.89	-0.24	-54.85
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=CO1	REAL250004750640	0	36	-1.0	-53.87	308.17	1.72	-52.15
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750641	0	35	-1.0	-50.85	303.86	1.24	-49.61
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C(Cl)N=C1	REAL250004750642	0	29	-1.0	-45.28	277.79	0.24	-45.04
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750643	0	38	-1.0	-56.16	317.05	2.00	-54.16
O=C([N-]S(=O)(=O)N1CCCC1)C1=COC(C2CC2)=N1	REAL250004750644	0	33	-1.0	-54.64	296.66	-1.67	-56.31
CSC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004750645	0	34	-1.0	-49.41	296.79	1.64	-47.77
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750646	0	32	-1.0	-47.56	294.34	0.18	-47.38
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004750647	0	36	-1.0	-59.62	313.95	1.48	-58.14
O=C(CCOCC(F)F)[N-]S(=O)(=O)N1CCCC1	REAL250004750648	0	33	-1.0	-49.25	296.86	-0.43	-49.68
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750649	0	38	-1.0	-46.72	310.20	1.41	-45.31
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2=CC=C(F)C=C21	REAL250004750650	0	34	-1.0	-49.97	299.80	2.82	-47.15
O=C(CCC(F)F)[N-]S(=O)(=O)N1CCCC1	REAL250004750651	0	29	-1.0	-47.62	262.48	0.25	-47.37
O=C(CC1OCCCO1)[N-]S(=O)(=O)N1CCCC1	REAL250004750652	0	35	-1.0	-50.96	293.65	-0.37	-51.33
O=C(CC1OCCO1)[N-]S(=O)(=O)N1CCCC1	REAL250004750653	0	32	-1.0	-51.62	275.45	-1.28	-52.90
COC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC1	REAL250004750654	0	34	-1.0	-50.90	290.59	1.05	-49.85
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CC=N1	REAL250004750655	0	32	-1.0	-49.76	282.72	0.44	-49.32
CC(C)(C(=O)[N-]S(=O)(=O)N1CCCC1)C(F)F	REAL250004750656	0	32	-1.0	-45.77	278.37	0.61	-45.16
CN1N=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1C#N	REAL250004750657	0	31	-1.0	-50.98	288.71	-0.60	-51.58
COC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004750658	0	37	-1.0	-50.62	298.49	0.00	-50.62
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750659	0	35	-1.0	-57.88	307.01	2.43	-55.45
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750660	0	36	-1.0	-63.18	310.75	0.93	-62.25
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750661	0	39	-1.0	-50.30	315.42	1.96	-48.34
COC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750662	0	32	-1.0	-49.28	288.82	-3.66	-52.94
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750663	0	34	-1.0	-48.96	282.67	-0.73	-49.69
O=C([N-]S(=O)(=O)N1CCCC1)C1=C(Cl)OC=C1	REAL250004750664	0	27	-1.0	-51.37	263.36	0.09	-51.28
CSC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750665	0	31	-1.0	-49.45	283.87	1.06	-48.39
COC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)N=C1	REAL250004750666	0	36	-1.0	-55.32	311.36	-0.14	-55.46
CCC(C)CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750667	0	38	-1.0	-48.77	307.11	1.94	-46.83
CCOC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004750668	0	40	-1.0	-51.35	320.31	0.97	-50.38
O=C([N-]S(=O)(=O)N1CCCC1)C1=C2CCCC2=CO1	REAL250004750669	0	34	-1.0	-56.51	293.78	1.43	-55.08
CCC1OCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750670	0	37	-1.0	-48.93	303.71	0.14	-48.79
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750671	0	34	-1.0	-50.97	292.67	-0.42	-51.39
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750672	0	44	-1.0	-48.40	348.05	3.23	-45.17
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750673	0	42	-1.0	-50.39	339.65	1.16	-49.23
CC1(C)CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004750674	0	36	-1.0	-50.62	295.34	1.61	-49.01
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CS1	REAL250004750675	0	30	-1.0	-53.50	278.98	1.27	-52.23
CC1=COC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1C	REAL250004750676	0	33	-1.0	-54.15	286.47	0.83	-53.32
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004750677	0	37	-1.0	-52.03	316.25	3.56	-48.47
O=C(COC(F)F)[N-]S(=O)(=O)N1CCCC1	REAL250004750678	0	27	-1.0	-48.97	252.64	-1.04	-50.01
O=C([N-]S(=O)(=O)N1CCCC1)C1=C(Cl)C=CS1	REAL250004750679	0	27	-1.0	-51.59	270.85	1.05	-50.54
COCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004750680	0	37	-1.0	-54.40	305.61	0.65	-53.75
CCCC1=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CO1	REAL250004750681	0	35	-1.0	-53.62	308.18	-1.71	-55.33
O=C([N-]S(=O)(=O)N1CCCC1)C1=COC(CC2CC2)=N1	REAL250004750682	0	36	-1.0	-53.82	318.29	-0.93	-54.75
CN1N=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750683	0	29	-1.0	-51.64	264.70	-2.36	-54.00
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN2C=[NH+]C=C2C=C1	REAL250004750684	0	34	0.0	-59.35	296.39	3.51	-55.84
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN2C=NC=C2C=C1	REAL250004750684	1	33	-1.0	-48.44	292.96	3.01	-45.43
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750685	0	33	-1.0	-55.03	292.24	0.92	-54.11
COC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCOCC1	REAL250004750686	0	38	-1.0	-49.97	306.33	-1.67	-51.64
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)OC=C1	REAL250004750687	0	36	-1.0	-55.28	307.17	1.52	-53.76
CSCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750688	0	36	-1.0	-47.61	308.53	1.46	-46.15
CN1N=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1Cl	REAL250004750689	0	30	-1.0	-53.52	285.81	-0.39	-53.91
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN=C2CCCCN12	REAL250004750690	0	37	-1.0	-54.39	307.91	1.92	-52.47
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC=CCC1	REAL250004750691	0	37	-1.0	-50.12	299.25	1.98	-48.14
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN(CC2CC2)N=N1	REAL250004750692	0	36	-1.0	-54.12	318.23	0.22	-53.90
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=CS1	REAL250004750693	0	30	-1.0	-51.89	274.07	1.23	-50.66
CN1N=CC(CCC(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750694	0	35	-1.0	-50.39	307.13	-0.86	-51.25
O=C(CC1CCC2CC21)[N-]S(=O)(=O)N1CCCC1	REAL250004750695	0	37	-1.0	-49.36	299.76	2.53	-46.83
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750696	0	38	-1.0	-48.92	326.03	1.87	-47.05
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750697	0	34	-1.0	-46.99	299.36	1.02	-45.97
O=C([N-]S(=O)(=O)N1CCCC1)C1CC1(F)F	REAL250004750698	0	27	-1.0	-48.75	250.32	0.20	-48.55
O=C(CCCC(=O)C1CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750699	0	38	-1.0	-57.13	325.63	2.28	-54.85
CC(C)(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCC1	REAL250004750700	0	39	-1.0	-51.68	307.44	2.13	-49.55
O=C(CSC(F)F)[N-]S(=O)(=O)N1CCCC1	REAL250004750701	0	27	-1.0	-47.51	264.54	0.05	-47.46
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750702	0	39	-1.0	-51.11	320.55	2.74	-48.37
O=C(CCC1CCC(=O)N1)[N-]S(=O)(=O)N1CCCC1	REAL250004750703	0	37	-1.0	-53.21	312.05	-1.31	-54.52
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1C	REAL250004750704	0	42	-1.0	-50.54	328.53	2.86	-47.68
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750705	0	35	-1.0	-49.42	295.66	-0.13	-49.55
CC(C)CCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750706	0	38	-1.0	-48.68	310.38	2.05	-46.63
CCCC1CCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750707	0	42	-1.0	-52.04	334.87	3.16	-48.88
CN1N=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1Cl	REAL250004750708	0	30	-1.0	-49.95	284.09	-0.34	-50.29
CC(C)(CCC(=O)[N-]S(=O)(=O)N1CCCC1)[N+](=O)[O-]	REAL250004750709	0	37	-1.0	-51.39	311.70	1.25	-50.14
N#CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CS1	REAL250004750710	0	28	-1.0	-48.61	277.75	1.01	-47.60
O=C([N-]S(=O)(=O)N1CCCC1)C1=NSC=C1	REAL250004750711	0	26	-1.0	-54.20	250.94	-1.05	-55.25
CCC1CCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750712	0	39	-1.0	-51.49	312.91	2.39	-49.10
C#CCOC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750713	0	32	-1.0	-53.61	288.66	0.84	-52.77
O=C(C=CC1CCOC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750714	0	35	-1.0	-51.81	298.00	-0.10	-51.91
O=C([N-]S(=O)(=O)N1CCCC1)C1=NN2CCCC2=C1	REAL250004750715	0	34	-1.0	-62.76	293.65	0.11	-62.65
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750716	0	39	-1.0	-51.63	305.06	2.47	-49.16
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C(C#N)N1	REAL250004750717	0	32	-1.0	-49.44	291.42	0.24	-49.20
O=C([N-]S(=O)(=O)N1CCCC1)C1=C2CCCN2N=C1	REAL250004750718	0	34	-1.0	-56.09	294.09	0.09	-56.00
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750719	0	35	-1.0	-56.04	291.79	1.03	-55.01
O=C(CSC1CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750720	0	31	-1.0	-49.83	283.44	1.37	-48.46
CN1C=CC(CCC(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750721	0	36	-1.0	-54.10	312.55	0.70	-53.40
CC1=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)C=NN1C	REAL250004750722	0	36	-1.0	-52.87	309.66	0.44	-52.43
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750723	0	33	-1.0	-49.01	298.66	0.78	-48.23
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1C[C@@H]1C1CC1	REAL250004750724	0	34	-1.0	-51.15	293.03	2.22	-48.93
COC1CCCC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004750725	0	40	-1.0	-49.87	316.41	0.60	-49.27
CCN1N=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750726	0	32	-1.0	-51.96	286.51	-1.53	-53.49
CNC(=O)NCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750727	0	35	-1.0	-56.11	303.98	-3.81	-59.92
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C(C2CC2)=NO1	REAL250004750728	0	36	-1.0	-50.21	318.58	1.94	-48.27
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750729	0	36	-1.0	-50.24	297.91	1.51	-48.73
CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C(C)(F)F	REAL250004750730	0	32	-1.0	-54.34	276.41	0.66	-53.68
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750731	0	32	-1.0	-44.46	281.72	-0.79	-45.25
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750732	0	35	-1.0	-52.55	305.09	-0.94	-53.49
O=C([N-]S(=O)(=O)N1CCCC1)C(F)=C1CCCC1	REAL250004750733	0	34	-1.0	-50.31	289.78	1.90	-48.41
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2CCC1CC2	REAL250004750734	0	40	-1.0	-51.49	306.65	2.61	-48.88
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=CN1C(C)C	REAL250004750735	0	40	-1.0	-58.64	331.22	3.01	-55.63
N#CC1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750736	0	31	-1.0	-56.95	276.30	0.84	-56.11
CC1=CSC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750737	0	30	-1.0	-52.29	278.77	1.21	-51.08
CCCC(OC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750738	0	36	-1.0	-50.55	303.89	0.93	-49.62
CN1C=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750739	0	30	-1.0	-60.37	269.81	-0.73	-61.10
O=C([N-]S(=O)(=O)N1CCCC1)C1=NC=CC=C1Cl	REAL250004750740	0	29	-1.0	-56.43	274.34	0.23	-56.20
O=C([N-]S(=O)(=O)N1CCCC1)C1=C(C2CC2)OC=N1	REAL250004750741	0	33	-1.0	-56.74	292.99	-1.58	-58.32
O=C([N-]S(=O)(=O)N1CCCC1)C1=C(F)C=CS1	REAL250004750742	0	27	-1.0	-55.92	262.23	0.59	-55.33
COCC(C)C(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750743	0	39	-1.0	-49.94	315.62	0.17	-49.77
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750744	0	36	-1.0	-50.85	303.20	2.21	-48.64
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN=CS1	REAL250004750745	0	26	-1.0	-50.13	252.10	-1.33	-51.46
COC(C)(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC1	REAL250004750746	0	37	-1.0	-53.37	298.11	1.46	-51.91
COC1CCCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750747	0	40	-1.0	-52.84	321.53	1.81	-51.03
CC1=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C(C)O1	REAL250004750748	0	32	-1.0	-55.04	283.19	-2.41	-57.45
O=C(CCCC1CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750749	0	36	-1.0	-48.74	302.93	2.33	-46.41
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004750750	0	34	-1.0	-53.85	299.70	0.20	-53.65
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC2=CN=CC=C2O1	REAL250004750751	0	32	-1.0	-50.60	290.24	0.15	-50.45
O=C(CCC1=CN=CS1)[N-]S(=O)(=O)N1CCCC1	REAL250004750752	0	32	-1.0	-47.92	295.03	0.21	-47.71
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=N1	REAL250004750753	0	35	-1.0	-53.99	305.68	-0.83	-54.82
CC(C)(CC(=O)[N-]S(=O)(=O)N1CCCC1)C1CC1	REAL250004750754	0	39	-1.0	-47.33	305.22	2.36	-44.97
O=C(CN1CCCCC1=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750755	0	37	-1.0	-57.81	308.82	0.53	-57.28
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750756	0	35	-1.0	-50.97	304.52	-1.67	-52.64
O=C([N-]S(=O)(=O)N1CCCC1)C1=C(C2CC2)N=CO1	REAL250004750757	0	33	-1.0	-52.51	292.63	-1.53	-54.04
O=C([N-]S(=O)(=O)N1CCCC1)C1(F)CCCCC1	REAL250004750758	0	36	-1.0	-49.38	295.79	1.69	-47.69
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750759	0	30	-1.0	-54.11	282.76	0.01	-54.10
O=C(CC1CCCC(=O)N1)[N-]S(=O)(=O)N1CCCC1	REAL250004750760	0	37	-1.0	-54.49	305.99	-1.12	-55.61
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCSC1	REAL250004750761	0	34	-1.0	-47.53	290.35	1.49	-46.04
O=C([N-]S(=O)(=O)N1CCCC1)C1=NN2CCOC2=C1	REAL250004750762	0	32	-1.0	-57.37	284.59	-2.80	-60.17
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750763	0	35	-1.0	-53.32	313.50	3.27	-50.05
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=C1	REAL250004750764	0	38	-1.0	-55.57	322.19	1.59	-53.98
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=N1	REAL250004750765	0	29	-1.0	-54.50	265.31	-2.21	-56.71
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750766	0	39	-1.0	-49.78	326.14	3.48	-46.30
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750767	0	32	-1.0	-47.96	293.78	0.32	-47.64
O=C([N-]S(=O)(=O)N1CCCC1)C1=CON=C1C1CC1	REAL250004750768	0	33	-1.0	-48.82	294.18	1.14	-47.68
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN(CCF)N=C1	REAL250004750769	0	33	-1.0	-50.25	298.47	0.30	-49.95
CN1C=NC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750770	0	30	-1.0	-51.98	265.09	1.12	-50.86
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C(C2CC2)=N1	REAL250004750771	0	37	-1.0	-55.44	320.01	1.46	-53.98
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004750772	0	35	-1.0	-50.52	304.78	1.03	-49.49
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750773	0	34	-1.0	-48.80	292.21	1.50	-47.30
COCCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750774	0	39	-1.0	-52.26	316.65	-0.03	-52.29
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750775	0	36	-1.0	-57.50	311.69	-0.28	-57.78
O=C([N-]S(=O)(=O)N1CCCC1)C1(F)CCOC1	REAL250004750776	0	31	-1.0	-47.32	268.51	-1.47	-48.79
O=C([N-]S(=O)(=O)N1CCCC1)C1(CCF)CC1	REAL250004750777	0	33	-1.0	-49.20	287.81	1.33	-47.87
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=CN1C	REAL250004750778	0	37	-1.0	-60.02	312.56	2.33	-57.69
CC(C)(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC1	REAL250004750779	0	36	-1.0	-51.00	292.29	1.67	-49.33
O=C(CN1C=C(Cl)C=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004750780	0	30	-1.0	-51.39	285.62	0.16	-51.23
O=C([N-]S(=O)(=O)N1CCCC1)C1(C(F)F)CCCC1	REAL250004750781	0	36	-1.0	-47.80	302.15	1.75	-46.05
CC1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004750782	0	39	-1.0	-48.79	306.03	2.31	-46.48
O=C(COCC1=CC=NC=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750783	0	36	-1.0	-52.60	317.68	0.85	-51.75
N#CCCCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750784	0	36	-1.0	-53.80	313.67	2.06	-51.74
CCOC1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004750785	0	37	-1.0	-49.61	310.26	0.46	-49.15
O=C(COCC1=CC=CN=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750786	0	36	-1.0	-53.57	317.65	0.83	-52.74
CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004750787	0	37	-1.0	-52.73	320.70	1.38	-51.35
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004750788	0	36	-1.0	-50.88	311.63	1.76	-49.12
O=C(CC1CCC(=O)NC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750789	0	37	-1.0	-49.05	305.17	-1.51	-50.56
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN=CN=C1C1CC1	REAL250004750790	0	35	-1.0	-46.94	303.08	1.95	-44.99
O=C(COCC1CCCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750791	0	40	-1.0	-51.55	328.27	2.30	-49.25
O=C(CC1CC2CCC1O2)[N-]S(=O)(=O)N1CCCC1	REAL250004750792	0	38	-1.0	-49.70	306.42	0.41	-49.29
O=C([N-]S(=O)(=O)N1CCCC1)C1(C2CCC2)CCC1	REAL250004750793	0	40	-1.0	-50.46	313.46	3.10	-47.36
CC1(C)CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750794	0	40	-1.0	-52.84	317.66	2.77	-50.07
CC1CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750795	0	37	-1.0	-52.50	302.54	2.43	-50.07
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=N1	REAL250004750796	0	31	-1.0	-55.10	278.47	-0.78	-55.88
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004750797	0	35	-1.0	-54.55	286.49	-0.34	-54.89
CC(C)CCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750798	0	41	-1.0	-48.41	331.88	2.83	-45.58
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCCO1	REAL250004750799	0	37	-1.0	-50.37	295.97	0.14	-50.23
COCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004750800	0	40	-1.0	-54.19	323.01	1.12	-53.07
O=C([N-]S(=O)(=O)N1CCCC1)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004750801	0	36	-1.0	-53.15	297.13	1.14	-52.01
CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCC1	REAL250004750802	0	36	-1.0	-50.45	295.43	1.82	-48.63
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=NC=C1C#N	REAL250004750803	0	33	-1.0	-48.86	302.04	0.61	-48.25
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750804	0	35	-1.0	-44.74	296.79	1.51	-43.23
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750805	0	39	-1.0	-52.37	314.01	1.35	-51.02
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004750806	0	42	-1.0	-51.78	328.33	2.72	-49.06
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750807	0	33	-1.0	-60.68	288.26	-0.05	-60.73
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004750808	0	37	-1.0	-51.98	316.25	3.56	-48.42
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN=CC(Cl)=C1	REAL250004750809	0	29	-1.0	-45.98	277.69	0.32	-45.66
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750810	0	44	-1.0	-50.66	344.56	3.31	-47.35
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750811	0	41	-1.0	-50.44	323.08	2.53	-47.91
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC(=O)CC1	REAL250004750812	0	38	-1.0	-46.64	306.35	1.19	-45.45
O=C([N-]S(=O)(=O)N1CCCC1)C1=NN2CCCCC2=C1	REAL250004750813	0	37	-1.0	-60.97	311.62	0.90	-60.07
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N(C)N=C1	REAL250004750814	0	33	-1.0	-48.34	283.26	0.45	-47.89
COCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750815	0	39	-1.0	-47.90	313.11	0.32	-47.58
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC(F)CC1	REAL250004750816	0	36	-1.0	-53.25	295.26	1.78	-51.47
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750817	0	35	-1.0	-57.70	304.05	1.12	-56.58
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=C1C	REAL250004750818	0	35	-1.0	-58.23	300.44	0.87	-57.36
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750819	0	33	-1.0	-47.83	289.41	1.45	-46.38
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750820	0	36	-1.0	-55.27	314.83	0.41	-54.86
C=CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004750821	0	40	-1.0	-50.50	318.17	3.47	-47.03
COC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=NN1C	REAL250004750822	0	34	-1.0	-54.71	302.78	-1.40	-56.11
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004750823	0	29	-1.0	-44.63	267.80	0.36	-44.27
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2C=CC1C2	REAL250004750824	0	35	-1.0	-51.21	285.05	1.97	-49.24
CCCC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=CN1	REAL250004750825	0	37	-1.0	-58.92	313.36	1.47	-57.45
COC(CC(C)C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750826	0	39	-1.0	-50.81	321.10	1.43	-49.38
O=C([N-]S(=O)(=O)N1CCCC1)C1SCCCS1	REAL250004750827	0	32	-1.0	-53.02	290.57	1.57	-51.45
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC2CC2C1	REAL250004750828	0	37	-1.0	-49.91	297.62	2.41	-47.50
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750829	0	33	-1.0	-50.12	287.15	2.33	-47.79
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C2NC=NC2=C1	REAL250004750830	0	33	-1.0	-61.06	291.58	1.24	-59.82
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1(F)F	REAL250004750831	0	30	-1.0	-49.35	269.43	0.86	-48.49
CN1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1=O	REAL250004750832	0	37	-1.0	-46.17	306.76	-0.25	-46.42
CC(CC(=O)[N-]S(=O)(=O)N1CCCC1)N1C=CC=N1	REAL250004750833	0	36	-1.0	-48.49	305.29	0.66	-47.83
O=C([N-]S(=O)(=O)N1CCCC1)C(F)=C1CCC1	REAL250004750834	0	31	-1.0	-50.79	273.80	1.30	-49.49
CC1CCCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750835	0	39	-1.0	-49.59	300.70	2.15	-47.44
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=N1	REAL250004750836	0	36	-1.0	-53.24	321.20	-0.03	-53.27
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCC(F)C1	REAL250004750837	0	36	-1.0	-49.93	295.26	1.79	-48.14
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1(F)Cl	REAL250004750838	0	30	-1.0	-48.84	279.43	1.16	-47.68
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1F	REAL250004750839	0	30	-1.0	-46.29	264.74	0.75	-45.54
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750840	0	36	-1.0	-48.93	293.59	1.36	-47.57
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750841	0	33	-1.0	-49.84	296.12	-1.39	-51.23
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750842	0	40	-1.0	-50.57	320.00	2.82	-47.75
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2(CCC2)C1	REAL250004750843	0	37	-1.0	-50.54	303.90	2.36	-48.18
COC1=CC=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750844	0	33	-1.0	-57.25	291.53	-0.96	-58.21
CCN1C=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750845	0	33	-1.0	-60.65	291.12	0.12	-60.53
O=C(C=CC1CCCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004750846	0	37	-1.0	-51.00	307.66	2.49	-48.51
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC(=O)C1	REAL250004750847	0	32	-1.0	-47.12	275.35	0.21	-46.91
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN2CCCCC2=C1	REAL250004750848	0	38	-1.0	-60.72	316.91	2.77	-57.95
COCC1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750849	0	37	-1.0	-51.49	311.11	0.44	-51.05
CC1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CC1(F)Cl	REAL250004750850	0	33	-1.0	-43.80	300.14	1.77	-42.03
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750851	0	37	-1.0	-50.13	320.73	0.99	-49.14
CN1C=CC(CC(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750852	0	33	-1.0	-58.66	290.36	-0.02	-58.68
O=C([N-]S(=O)(=O)N1CCCC1)C1(CF)CCC1	REAL250004750853	0	33	-1.0	-53.04	278.68	1.37	-51.67
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=N1	REAL250004750854	0	33	-1.0	-53.96	299.68	-0.79	-54.75
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN(C2CCC2)N=N1	REAL250004750855	0	36	-1.0	-53.81	310.80	-0.22	-54.03
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750856	0	42	-1.0	-51.23	338.23	3.16	-48.07
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC(C2CC2)=C1	REAL250004750857	0	37	-1.0	-54.74	315.15	3.71	-51.03
COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750858	0	31	-1.0	-50.78	281.36	-0.03	-50.81
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004750859	0	36	-1.0	-55.92	311.45	-0.53	-56.45
N#CCCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750860	0	33	-1.0	-49.48	292.17	1.28	-48.20
O=C([N-]S(=O)(=O)N1CCCC1)C1(CF)CC1	REAL250004750861	0	30	-1.0	-46.56	263.26	0.76	-45.80
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750862	0	36	-1.0	-50.37	308.11	1.63	-48.74
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750863	0	36	-1.0	-54.31	309.73	2.69	-51.62
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750864	0	36	-1.0	-51.75	307.76	1.60	-50.15
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750865	0	34	-1.0	-52.89	295.41	1.81	-51.08
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750866	0	39	-1.0	-50.16	311.33	2.37	-47.79
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=CN1	REAL250004750867	0	37	-1.0	-59.14	312.03	1.28	-57.86
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@H]1C1CCC1	REAL250004750868	0	37	-1.0	-51.70	308.51	2.74	-48.96
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004750869	0	38	-1.0	-51.19	301.74	2.52	-48.67
CC(CC(=O)[N-]S(=O)(=O)N1CCCC1)N1C=CN=C1	REAL250004750870	0	36	-1.0	-44.84	305.89	2.15	-42.69
CCN1C=CC(CC(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750871	0	36	-1.0	-58.96	311.89	0.83	-58.13
O=C([N-]S(=O)(=O)N1CCCC1)[C@]12C[C@H]1COC2	REAL250004750872	0	32	-1.0	-48.50	275.14	-0.76	-49.26
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750873	0	39	-1.0	-58.15	324.14	-1.03	-59.18
O=C([N-]S(=O)(=O)N1CCCC1)C1CC1C1CCCC1	REAL250004750874	0	40	-1.0	-53.75	320.59	3.07	-50.68
CSCC1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750875	0	37	-1.0	-50.14	320.43	2.34	-47.80
CCCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750876	0	38	-1.0	-50.78	304.48	1.67	-49.11
N#CC1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CCCCC1	REAL250004750877	0	40	-1.0	-54.80	321.03	2.17	-52.63
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750878	0	37	-1.0	-50.35	313.19	1.88	-48.47
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750879	0	38	-1.0	-52.63	304.65	0.86	-51.77
CC(=CC(=O)[N-]S(=O)(=O)N1CCCC1)C(C)(C)C	REAL250004750880	0	39	-1.0	-51.39	312.32	2.18	-49.21
CN1C=C(C=CC(=O)[N-]S(=O)(=O)N2CCCC2)N=N1	REAL250004750881	0	33	-1.0	-58.01	298.98	-0.72	-58.73
O=C(CN1C=C(C2CC2)C=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004750882	0	37	-1.0	-54.74	319.86	1.77	-52.97
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2(CC2(F)F)C1	REAL250004750883	0	34	-1.0	-51.12	300.98	2.08	-49.04
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2CC2C1	REAL250004750884	0	34	-1.0	-50.31	282.60	1.84	-48.47
CC(=CC(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CO1	REAL250004750885	0	34	-1.0	-50.73	297.86	1.58	-49.15
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=NN1C(F)F	REAL250004750886	0	30	-1.0	-51.75	276.08	0.19	-51.56
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750887	0	39	-1.0	-55.43	322.96	3.30	-52.13
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCC2CC21	REAL250004750888	0	37	-1.0	-50.62	298.12	2.30	-48.32
O=C(CCCC1=CC=CN=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004750889	0	38	-1.0	-51.34	326.06	2.01	-49.33
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C(CF)C=C1	REAL250004750890	0	33	-1.0	-53.49	293.93	2.44	-51.05
COC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCOC1	REAL250004750891	0	38	-1.0	-51.50	308.75	-0.45	-51.95
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)N1CCCC1	REAL250004750892	0	33	-1.0	-49.76	293.48	1.69	-48.07
COCCCOCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750893	0	40	-1.0	-47.37	339.02	-0.87	-48.24
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750894	0	36	-1.0	-51.49	316.04	-0.47	-51.96
CC1=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)OC=C1	REAL250004750895	0	33	-1.0	-51.69	289.63	0.98	-50.71
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN=C2CCCN12	REAL250004750896	0	34	-1.0	-56.73	293.75	1.00	-55.73
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750897	0	38	-1.0	-48.23	315.05	2.01	-46.22
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C(N)=N1	REAL250004750898	0	33	-1.0	-45.75	287.69	-1.29	-47.04
O=C([N-]S(=O)(=O)N1CCCC1)C1=C2CCCCN2C=C1	REAL250004750899	0	38	-1.0	-61.19	314.05	2.75	-58.44
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C(C2CC2)C=C1	REAL250004750900	0	37	-1.0	-53.18	315.14	3.71	-49.47
COC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCCC1	REAL250004750901	0	40	-1.0	-53.14	317.17	2.35	-50.79
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750902	0	36	-1.0	-49.37	307.33	1.61	-47.76
CC1(C)CCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750903	0	36	-1.0	-50.30	291.34	1.54	-48.76
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750904	0	37	-1.0	-54.20	298.70	1.48	-52.72
CC(CC(=O)[N-]S(=O)(=O)N1CCCC1)C1CCCO1	REAL250004750905	0	40	-1.0	-50.10	318.32	0.86	-49.24
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN(C2CC2)N=N1	REAL250004750906	0	33	-1.0	-54.37	295.14	-0.68	-55.05
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750907	0	33	-1.0	-48.76	287.84	1.71	-47.05
O=C(COCC(F)F)[N-]S(=O)(=O)N1CCCC1	REAL250004750908	0	30	-1.0	-56.50	275.91	-0.13	-56.63
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004750909	0	40	-1.0	-50.87	319.91	2.59	-48.28
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750910	0	40	-1.0	-49.75	329.70	1.06	-48.69
O=C([N-]S(=O)(=O)N1CCCC1)C1=NC=CC=C1F	REAL250004750911	0	29	-1.0	-60.43	266.35	-0.20	-60.63
CC1=COC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750912	0	30	-1.0	-53.38	267.56	0.19	-53.19
COCC(OC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750913	0	34	-1.0	-48.97	295.25	-1.41	-50.38
CC(CC(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CO1	REAL250004750914	0	36	-1.0	-48.22	307.16	1.70	-46.52
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC2=NN=NN2C=C1	REAL250004750915	0	31	-1.0	-45.56	282.72	-0.28	-45.84
CCCC(OCC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750916	0	39	-1.0	-51.14	325.59	1.91	-49.23
COC1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004750917	0	34	-1.0	-52.65	288.48	-0.53	-53.18
CCOC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC1	REAL250004750918	0	37	-1.0	-52.53	315.29	1.81	-50.72
O=C(C=CC1=CC=CS1)[N-]S(=O)(=O)N1CCCC1	REAL250004750919	0	31	-1.0	-52.12	288.52	1.79	-50.33
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750920	0	39	-1.0	-54.76	326.68	3.50	-51.26
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN(C2CC2)N=C1	REAL250004750921	0	34	-1.0	-52.72	300.00	0.82	-51.90
CC(CC(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=NC=C1	REAL250004750922	0	38	-1.0	-47.77	318.48	1.70	-46.07
O=C(CC1=CSC=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004750923	0	29	-1.0	-53.91	271.83	-0.63	-54.54
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1COC(=O)N1	REAL250004750924	0	29	-1.0	-47.90	260.77	-4.20	-52.10
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCC2(CC2)C1	REAL250004750925	0	40	-1.0	-50.80	322.45	3.03	-47.77
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750926	0	36	-1.0	-48.68	308.20	1.37	-47.31
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750927	0	33	-1.0	-49.28	290.24	1.77	-47.51
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750927	1	34	0.0	-45.73	293.66	2.29	-43.44
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1C	REAL250004750928	0	37	-1.0	-54.16	309.98	1.68	-52.48
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750929	0	36	-1.0	-68.96	311.55	0.27	-68.69
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750930	0	30	-1.0	-46.55	279.91	0.27	-46.28
CC1=CC(C)=CC(CC(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750931	0	39	-1.0	-51.35	331.15	3.52	-47.83
CCOC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004750932	0	37	-1.0	-51.12	306.11	0.29	-50.83
CCCCC(C(=O)[N-]S(=O)(=O)N1CCCC1)C(C)C	REAL250004750933	0	44	-1.0	-49.60	341.16	3.66	-45.94
COC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCC1	REAL250004750934	0	37	-1.0	-53.01	303.15	1.24	-51.77
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004750935	0	32	-1.0	-50.30	274.48	-0.60	-50.90
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004750936	0	34	-1.0	-50.33	282.75	1.84	-48.49
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC2(CC2)CC1	REAL250004750937	0	40	-1.0	-50.04	321.88	3.06	-46.98
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750938	0	30	-1.0	-59.00	284.93	-0.21	-59.21
O=C([N-]S(=O)(=O)N1CCCC1)C1=C(Cl)SC=C1	REAL250004750939	0	27	-1.0	-51.92	270.86	1.05	-50.87
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2(CC2)C1	REAL250004750940	0	34	-1.0	-50.18	287.40	1.89	-48.29
CN1C=C(CCC(=O)[N-]S(=O)(=O)N2CCCC2)N=N1	REAL250004750941	0	35	-1.0	-54.69	306.51	-0.52	-55.21
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750942	0	33	-1.0	-52.69	290.30	0.10	-52.59
O=C(CC1=CC(C2CC2)=NO1)[N-]S(=O)(=O)N1CCCC1	REAL250004750943	0	36	-1.0	-50.64	315.42	1.88	-48.76
O=C([N-]S(=O)(=O)N1CCCC1)C1=CSC=C1Cl	REAL250004750944	0	27	-1.0	-52.56	270.83	0.99	-51.57
CCC(CC(=O)[N-]S(=O)(=O)N1CCCC1)C(C)(C)C	REAL250004750945	0	44	-1.0	-50.86	326.37	2.42	-48.44
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C(C(F)F)O1	REAL250004750946	0	30	-1.0	-51.51	282.99	0.59	-50.92
O=C([N-]S(=O)(=O)N1CCCC1)C1=C(C(F)F)N=CO1	REAL250004750947	0	29	-1.0	-54.06	272.64	-2.91	-56.97
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=NC2=CC=NN21	REAL250004750948	0	32	-1.0	-53.73	287.16	0.67	-53.06
CCOC(C(=O)[N-]S(=O)(=O)N1CCCC1)C(C)C	REAL250004750949	0	39	-1.0	-51.94	316.32	1.98	-49.96
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)N1CCCC1)C(C)C	REAL250004750950	0	39	-1.0	-47.09	320.59	-0.16	-47.25
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750951	0	36	-1.0	-46.30	294.15	-1.14	-47.44
CC1=NOC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750952	0	29	-1.0	-46.94	262.42	-0.44	-47.38
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750953	0	32	-1.0	-47.25	283.94	0.30	-46.95
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004750954	0	34	-1.0	-50.38	300.70	1.82	-48.56
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004750955	0	35	-1.0	-66.79	302.35	-2.53	-69.32
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750956	0	36	-1.0	-47.06	301.22	-1.64	-48.70
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1CCC(=O)O1	REAL250004750957	0	30	-1.0	-50.58	266.65	0.48	-50.10
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750958	0	32	-1.0	-47.92	280.50	-1.52	-49.44
O=C([N-]S(=O)(=O)N1CCCC1)C1=NC=C2C=CC=CN21	REAL250004750959	0	33	-1.0	-62.22	291.62	1.96	-60.26
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750960	0	35	-1.0	-48.07	303.80	0.88	-47.19
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N2CCCC2)S1	REAL250004750961	0	33	-1.0	-52.85	295.87	2.01	-50.84
O=C([N-]S(=O)(=O)N1CCCC1)C12CC1CCCC2	REAL250004750962	0	37	-1.0	-53.11	297.68	2.34	-50.77
O=C([N-]S(=O)(=O)N1CCCC1)C1(C(F)F)CCC1	REAL250004750963	0	33	-1.0	-47.35	283.12	1.49	-45.86
CC1OC(C)C(C(=O)[N-]S(=O)(=O)N2CCCC2)C1C	REAL250004750964	0	40	-1.0	-52.56	317.98	0.45	-52.11
O=C([N-]S(=O)(=O)N1CCCC1)[C@]12CCC[C@H]1OCC2	REAL250004750965	0	38	-1.0	-50.92	304.42	0.33	-50.59
CCOC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750966	0	36	-1.0	-53.12	296.63	0.67	-52.45
CSC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CO1	REAL250004750967	0	31	-1.0	-52.35	293.14	0.72	-51.63
O=C([N-]S(=O)(=O)N1CCCC1)C1=COC(C(F)F)=C1	REAL250004750968	0	30	-1.0	-52.78	283.74	0.62	-52.16
O=C([N-]S(=O)(=O)N1CCCC1)C1CC(C2CC2)C1	REAL250004750969	0	37	-1.0	-51.74	307.70	2.68	-49.06
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750970	0	37	-1.0	-65.24	310.66	0.01	-65.23
O=C([N-]S(=O)(=O)N1CCCC1)C1(F)CCOCC1	REAL250004750971	0	34	-1.0	-48.11	286.54	-0.66	-48.77
CC1C(C(=O)[N-]S(=O)(=O)N2CCCC2)C1C1CC1	REAL250004750972	0	37	-1.0	-50.24	301.53	2.70	-47.54
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCC12CC2	REAL250004750973	0	37	-1.0	-52.33	302.00	2.27	-50.06
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC2CCC1C2	REAL250004750974	0	40	-1.0	-53.26	309.29	2.47	-50.79
COC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1C	REAL250004750975	0	36	-1.0	-49.88	305.41	-0.16	-50.04
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750976	0	36	-1.0	-47.15	300.04	0.96	-46.19
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CN=N1	REAL250004750977	0	28	-1.0	-54.77	256.83	-1.38	-56.15
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750978	0	33	-1.0	-63.29	289.30	0.29	-63.00
CC1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C(C)O1	REAL250004750979	0	37	-1.0	-50.16	300.27	-0.04	-50.20
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2CC1C1CC12	REAL250004750980	0	38	-1.0	-54.63	298.52	2.57	-52.06
CCN1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C(C)=N1	REAL250004750981	0	36	-1.0	-53.49	310.01	0.76	-52.73
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004750982	0	33	-1.0	-47.11	304.15	0.72	-46.39
CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C(C)C(C)(C)C	REAL250004750983	0	44	-1.0	-49.65	324.21	2.39	-47.26
CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCNC1=O	REAL250004750984	0	37	-1.0	-50.97	299.77	-1.42	-52.39
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004750985	0	32	-1.0	-55.93	286.95	0.42	-55.51
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750986	0	32	-1.0	-44.75	283.60	0.45	-44.30
N#CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CO1	REAL250004750987	0	28	-1.0	-45.70	269.50	0.02	-45.68
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN(C(F)F)N=C1	REAL250004750988	0	30	-1.0	-50.23	282.93	-0.58	-50.81
CCOCCCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750989	0	42	-1.0	-50.38	348.34	1.58	-48.80
O=C([N-]S(=O)(=O)N1CCCC1)C1=NC=C2CCCCN21	REAL250004750990	0	37	-1.0	-57.66	308.38	1.53	-56.13
CC1=CON=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750991	0	29	-1.0	-55.56	261.67	-0.59	-56.15
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN2C=CN=C2N=C1	REAL250004750992	0	32	-1.0	-47.18	287.49	2.73	-44.45
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004750993	0	37	-1.0	-51.89	307.93	2.70	-49.19
CCN1N=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1C	REAL250004750994	0	36	-1.0	-53.16	307.70	0.64	-52.52
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN(CC2CC2)N=C1	REAL250004750995	0	37	-1.0	-52.13	323.17	1.72	-50.41
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN=C2C=CNC2=C1	REAL250004750996	0	33	-1.0	-55.55	291.93	-0.26	-55.81
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)N=C1	REAL250004750997	0	38	-1.0	-55.77	324.71	2.00	-53.77
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004750998	0	38	-1.0	-55.69	303.88	1.31	-54.38
CN1N=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004750999	0	28	-1.0	-52.89	259.63	-2.81	-55.70
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN=C(C2CC2)O1	REAL250004751000	0	33	-1.0	-51.92	296.32	-1.03	-52.95
CC1=NC=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004751001	0	32	-1.0	-51.79	285.75	-2.20	-53.99
CN1CCC(CC(=O)[N-]S(=O)(=O)N2CCCC2)C1=O	REAL250004751002	0	37	-1.0	-64.93	309.33	1.13	-63.80
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751003	0	42	-1.0	-52.94	324.64	2.75	-50.19
O=C(CC1=CC=C(F)C=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004751004	0	32	-1.0	-52.94	288.19	0.67	-52.27
CC1=COC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004751005	0	30	-1.0	-53.46	270.27	0.20	-53.26
O=C(C=CC1=CC=CC=C1F)[N-]S(=O)(=O)N1CCCC1	REAL250004751006	0	34	-1.0	-55.14	303.77	2.75	-52.39
O=C(C=CC1=CC=C(F)C=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751007	0	34	-1.0	-49.39	304.66	2.78	-46.61
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CN2N=CC=C12	REAL250004751008	0	33	-1.0	-54.66	291.04	1.68	-52.98
O=C(CC1CCNC1=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751009	0	34	-1.0	-63.58	287.31	-1.14	-64.72
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751010	0	33	-1.0	-50.06	284.86	-3.03	-53.09
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)NC=N1	REAL250004751011	0	30	-1.0	-50.75	265.08	-0.44	-51.19
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)N3CCCC3)CC2)=C1	REAL250004751012	0	36	-1.0	-47.57	312.05	2.17	-45.40
CN1C=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CC1=O	REAL250004751013	0	32	-1.0	-59.61	287.43	-0.01	-59.62
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004751014	0	39	-1.0	-52.49	320.46	-1.30	-53.79
CCCC(CC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751015	0	38	-1.0	-49.69	305.91	2.02	-47.67
O=C([N-]S(=O)(=O)N1CCCC1)C1C2(CC2)C12CC2	REAL250004751016	0	35	-1.0	-53.17	303.77	2.96	-50.21
CC(C)(CC(=O)[N-]S(=O)(=O)N1CCCC1)CC(F)F	REAL250004751017	0	38	-1.0	-47.31	306.08	1.83	-45.48
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC=CCC1	REAL250004751018	0	37	-1.0	-49.63	296.48	2.26	-47.37
CCN1C=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1C	REAL250004751019	0	37	-1.0	-59.05	311.93	2.47	-56.58
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC(F)(F)C1	REAL250004751020	0	33	-1.0	-44.93	284.67	1.18	-43.75
CC(C)OC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004751021	0	40	-1.0	-51.24	323.50	0.89	-50.35
C[C@@]1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC(=O)N1	REAL250004751022	0	34	-1.0	-48.65	289.46	-2.27	-50.92
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751023	0	36	-1.0	-59.09	307.14	1.06	-58.03
O=C(C=CC1=CSC=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751024	0	31	-1.0	-51.99	288.36	1.67	-50.32
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004751025	0	37	-1.0	-49.45	312.94	3.02	-46.43
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751026	0	36	-1.0	-46.99	290.17	1.50	-45.49
CC1COC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751027	0	34	-1.0	-53.02	285.65	0.39	-52.63
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1CCO[C@H]1C1CC1	REAL250004751028	0	38	-1.0	-48.70	313.09	0.98	-47.72
CC1(C)COC(CC(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751029	0	40	-1.0	-54.22	325.06	1.36	-52.86
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751030	0	37	-1.0	-50.60	303.96	-0.25	-50.85
C=C1CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004751031	0	37	-1.0	-49.61	302.86	2.21	-47.40
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC=CCCC1	REAL250004751032	0	40	-1.0	-49.78	308.86	2.61	-47.17
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751033	0	37	-1.0	-52.48	310.32	1.64	-50.84
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=NN1C1CC1	REAL250004751034	0	34	-1.0	-49.89	296.27	1.41	-48.48
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751035	0	32	-1.0	-45.45	283.75	0.44	-45.01
CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCCO1	REAL250004751036	0	37	-1.0	-47.67	302.02	0.11	-47.56
O=C(COCC1=CC=CC=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004751037	0	36	-1.0	-52.70	315.57	0.91	-51.79
O=C([N-]S(=O)(=O)N1CCCC1)C1(C2CC2)CCC1	REAL250004751038	0	37	-1.0	-51.50	298.52	2.45	-49.05
O=C([N-]S(=O)(=O)N1CCCC1)C1(C2CC2)CC1	REAL250004751039	0	34	-1.0	-51.16	283.00	2.21	-48.95
COC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCSC1	REAL250004751040	0	35	-1.0	-47.14	297.09	-0.34	-47.48
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751041	0	33	-1.0	-56.81	293.99	0.66	-56.15
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751042	0	38	-1.0	-51.18	314.16	0.43	-50.75
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751043	0	37	-1.0	-61.15	308.75	-2.27	-63.42
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751044	0	37	-1.0	-51.11	300.70	2.08	-49.03
C#CCSCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751045	0	29	-1.0	-50.72	278.62	1.07	-49.65
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004751046	0	34	-1.0	-56.64	303.88	0.30	-56.34
O=C([N-]S(=O)(=O)N1CCCC1)C1=NC=CC=N1	REAL250004751047	0	28	-1.0	-59.80	257.42	-1.09	-60.89
O=C([N-]S(=O)(=O)N1CCCC1)C1C2CCC(=O)C21	REAL250004751048	0	33	-1.0	-49.70	277.10	0.77	-48.93
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751049	0	34	-1.0	-59.99	302.32	-2.38	-62.37
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751050	0	37	-1.0	-55.91	307.75	0.82	-55.09
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N(C)C1=O	REAL250004751051	0	34	-1.0	-50.14	297.60	0.28	-49.86
O=C(CC1=CON=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751052	0	29	-1.0	-48.08	263.31	-0.39	-48.47
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004751053	0	31	-1.0	-46.75	279.26	-0.63	-47.38
O=C([N-]S(=O)(=O)N1CCCC1)[C@]12C[C@H]1CCC2	REAL250004751054	0	34	-1.0	-52.95	284.29	1.78	-51.17
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004751055	0	34	-1.0	-60.55	302.81	2.15	-58.40
O=C(CC1CC=CCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004751056	0	37	-1.0	-49.77	300.28	2.40	-47.37
O=C(CC1CCCC1(F)F)[N-]S(=O)(=O)N1CCCC1	REAL250004751057	0	36	-1.0	-56.66	301.01	1.90	-54.76
O=C([N-]S(=O)(=O)N1CCCC1)C1CC[C@@H]2C[C@@H]2CC1	REAL250004751058	0	40	-1.0	-49.98	313.90	3.02	-46.96
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751059	0	34	-1.0	-49.68	302.78	2.68	-47.00
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)C=CCC1	REAL250004751060	0	34	-1.0	-50.11	283.74	1.52	-48.59
CCCCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004751061	0	39	-1.0	-52.97	324.08	2.74	-50.23
CC1=CC(CC(=O)[N-]S(=O)(=O)N2CCCC2)=NO1	REAL250004751062	0	32	-1.0	-56.60	284.51	0.39	-56.21
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751063	0	44	-1.0	-52.40	325.49	2.31	-50.09
CC1=NOC(CC(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004751064	0	32	-1.0	-50.06	285.26	0.38	-49.68
C=CC(CC)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751065	0	36	-1.0	-47.77	299.86	1.82	-45.95
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751066	0	37	-1.0	-50.13	320.29	1.19	-48.94
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC2=CC=CN2C=N1	REAL250004751067	0	33	-1.0	-59.84	293.84	2.95	-56.89
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751068	0	36	-1.0	-49.17	316.35	1.62	-47.55
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN(C2CCC2)N=C1	REAL250004751069	0	37	-1.0	-52.32	315.66	1.26	-51.06
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC2=NC=CC=C2O1	REAL250004751070	0	32	-1.0	-54.62	290.28	0.07	-54.55
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=NN1C1CCC1	REAL250004751071	0	37	-1.0	-49.65	312.36	1.98	-47.67
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC2=C1OCC2	REAL250004751072	0	35	-1.0	-62.25	300.88	2.41	-59.84
CC1=CC(CCC(=O)[N-]S(=O)(=O)N2CCCC2)=NO1	REAL250004751073	0	35	-1.0	-51.17	307.18	1.09	-50.08
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751074	0	42	0.0	-41.67	322.91	2.04	-39.63
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751074	1	42	0.0	-41.62	322.85	2.03	-39.59
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751074	1	41	-1.0	-48.80	315.78	-0.38	-49.18
O=C(C=CC1=CN=CC(F)=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751075	0	33	-1.0	-48.22	299.56	1.01	-47.21
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751076	0	37	-1.0	-47.47	305.53	0.09	-47.38
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751077	0	39	-1.0	-51.51	322.35	3.25	-48.26
COC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=NC=N1	REAL250004751078	0	32	-1.0	-50.14	289.12	-2.03	-52.17
COC1=NC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004751079	0	32	-1.0	-53.08	288.96	-3.80	-56.88
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1CSCC(=O)N1	REAL250004751080	0	32	-1.0	-45.41	288.01	-2.13	-47.54
CC(C)(CC(=O)[N-]S(=O)(=O)N1CCCC1)C(F)F	REAL250004751081	0	35	-1.0	-45.75	291.49	1.28	-44.47
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751082	0	34	-1.0	-49.62	288.73	-0.80	-50.42
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C(F)O1	REAL250004751083	0	27	-1.0	-47.27	254.81	-0.37	-47.64
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCCC1F	REAL250004751084	0	36	-1.0	-53.14	294.90	1.77	-51.37
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751085	0	42	-1.0	-53.29	322.15	2.34	-50.95
CC1=CN=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C(C)=C1	REAL250004751086	0	35	-1.0	-56.41	299.28	1.02	-55.39
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC=CC1	REAL250004751087	0	34	-1.0	-50.12	284.03	1.49	-48.63
CC(C)C1(C(=O)[N-]S(=O)(=O)N2CCCC2)COC1	REAL250004751088	0	37	-1.0	-50.17	298.47	-0.29	-50.46
O=C([N-]S(=O)(=O)N1CCCC1)C1=C2C=COC2=CC=N1	REAL250004751089	0	32	-1.0	-59.19	287.02	0.05	-59.14
CC1=CN=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1C	REAL250004751090	0	35	-1.0	-57.85	300.54	0.91	-56.94
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN2CCCCC2=N1	REAL250004751091	0	37	-1.0	-62.37	311.55	1.61	-60.76
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751092	0	37	-1.0	-49.03	316.71	1.85	-47.18
O=C(CC1CCCOCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004751093	0	40	-1.0	-47.43	312.64	0.70	-46.73
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004751094	0	34	-1.0	-52.06	304.68	0.71	-51.35
CC1CCC(C)(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004751095	0	42	-1.0	-51.61	324.17	2.63	-48.98
CC(C)CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)COC1	REAL250004751096	0	40	-1.0	-51.47	318.07	0.38	-51.09
CN1C=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)N=N1	REAL250004751097	0	32	-1.0	-61.71	284.37	-1.25	-62.96
CC1=NOC(CCC(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004751098	0	35	-1.0	-47.36	307.20	1.14	-46.22
CC1(C)C(CC(=O)[N-]S(=O)(=O)N2CCCC2)C1(C)C	REAL250004751099	0	42	-1.0	-51.06	331.34	2.85	-48.21
CC(C)CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C(C)C	REAL250004751100	0	44	-1.0	-49.87	337.02	3.37	-46.50
C[C@@H](C(=O)[N-]S(=O)(=O)N1CCCC1)N1C=NN=N1	REAL250004751101	0	31	-1.0	-40.84	274.61	-1.14	-41.98
CNC(=O)CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751102	0	33	-1.0	-49.99	287.93	-2.47	-52.46
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004751103	0	37	-1.0	-47.75	304.47	2.08	-45.67
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C(F)=C1	REAL250004751104	0	31	-1.0	-50.54	291.29	2.08	-48.46
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CC=N1	REAL250004751105	0	33	-1.0	-55.21	298.07	-3.33	-58.54
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004751106	0	33	-1.0	-65.26	296.72	-3.51	-68.77
CC1(OCC(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004751107	0	40	-1.0	-52.67	321.92	2.01	-50.66
O=C(CCC1CC(F)(F)C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751108	0	36	-1.0	-47.36	311.30	2.23	-45.13
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=C1F	REAL250004751109	0	32	-1.0	-54.75	288.57	0.29	-54.46
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004751110	0	35	-1.0	-50.75	290.35	0.06	-50.69
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751111	0	39	-1.0	-48.91	321.99	2.67	-46.24
CC1(C)CC(C(=O)[N-]S(=O)(=O)N2CCCC2)CCO1	REAL250004751112	0	40	-1.0	-50.34	316.28	0.50	-49.84
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1C[C@@H](OC(F)F)C1	REAL250004751113	0	34	-1.0	-50.95	300.56	-0.16	-51.11
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1CCC[C@H]1C1CC1	REAL250004751114	0	40	-1.0	-52.60	320.22	3.15	-49.45
COC1CCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751115	0	37	-1.0	-55.68	303.66	0.29	-55.39
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2CCCC21	REAL250004751116	0	37	-1.0	-50.76	293.36	2.21	-48.55
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751117	0	36	-1.0	-55.12	309.85	1.16	-53.96
CCC1=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CS1	REAL250004751118	0	32	-1.0	-56.39	295.09	-0.12	-56.51
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC2CC2CC1	REAL250004751119	0	40	-1.0	-50.44	304.81	2.71	-47.73
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004751120	0	40	-1.0	-49.08	314.46	2.90	-46.18
O=C([N-]S(=O)(=O)N1CCCC1)C1=CCCOCC1	REAL250004751121	0	35	-1.0	-51.55	288.86	0.12	-51.43
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751122	0	40	-1.0	-53.36	317.63	2.78	-50.58
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751123	0	33	-1.0	-51.75	293.14	0.95	-50.80
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C(C2CC2)O1	REAL250004751124	0	34	-1.0	-54.30	301.79	1.93	-52.37
CC1(CCC(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004751125	0	36	-1.0	-48.93	297.77	1.91	-47.02
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC1F	REAL250004751126	0	30	-1.0	-48.56	262.24	0.56	-48.00
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004751127	0	38	-1.0	-53.33	303.44	2.83	-50.50
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751128	0	40	-1.0	-51.30	316.05	2.82	-48.48
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751129	0	39	-1.0	-53.38	321.45	3.77	-49.61
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004751130	0	33	-1.0	-72.10	290.81	1.11	-70.99
O=C(CC1=NOC(C2CC2)=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751131	0	36	-1.0	-56.36	316.14	1.98	-54.38
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751132	0	34	-1.0	-52.31	298.26	2.71	-49.60
O=C(C=CC1=CC=CC(F)=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751133	0	34	-1.0	-50.69	304.68	2.78	-47.91
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004751134	0	40	-1.0	-51.20	309.00	2.81	-48.39
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751135	0	32	-1.0	-49.14	285.15	0.19	-48.95
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN2CCOCC2=C1	REAL250004751136	0	36	-1.0	-58.31	307.86	0.36	-57.95
COC1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004751137	0	34	-1.0	-51.59	289.82	-0.49	-52.08
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751138	0	40	-1.0	-49.36	315.91	3.10	-46.26
CC1=NSC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004751139	0	29	-1.0	-47.41	273.69	-0.27	-47.68
O=C([N-]S(=O)(=O)N1CCCC1)C1=C2C=CC=CN2C=N1	REAL250004751140	0	33	-1.0	-68.32	292.48	2.74	-65.58
CCOCCOCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751141	0	40	-1.0	-48.83	339.33	-0.52	-49.35
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@H]1CF	REAL250004751142	0	30	-1.0	-51.00	266.81	0.81	-50.19
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@H]1C1CCCO1	REAL250004751143	0	38	-1.0	-55.01	316.99	0.91	-54.10
CC(C)(CF)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751144	0	32	-1.0	-44.49	273.75	0.50	-43.99
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCNC(=O)C1	REAL250004751145	0	37	-1.0	-54.79	303.85	-1.91	-56.70
CC1=CSC(CC(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004751146	0	33	-1.0	-49.29	300.20	1.98	-47.31
O=C([N-]S(=O)(=O)N1CCCC1)C1CC=CCO1	REAL250004751147	0	32	-1.0	-52.36	274.95	0.45	-51.91
O=C(CC1CC(F)C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751148	0	33	-1.0	-51.62	282.84	1.37	-50.25
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2(CC2(F)F)C1	REAL250004751149	0	34	-1.0	-51.12	300.98	2.08	-49.04
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1C1CC1	REAL250004751150	0	37	-1.0	-55.12	309.77	3.66	-51.46
O=C(C=CC1=NC=CS1)[N-]S(=O)(=O)N1CCCC1	REAL250004751151	0	30	-1.0	-50.94	286.44	0.04	-50.90
COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1C	REAL250004751152	0	37	-1.0	-53.22	315.41	1.67	-51.55
COC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=CS1	REAL250004751153	0	31	-1.0	-59.37	287.02	0.96	-58.41
O=C([N-]S(=O)(=O)N1CCCC1)C1C(F)(F)C12CCC2	REAL250004751154	0	34	-1.0	-49.63	297.06	2.09	-47.54
C=C(C)CCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751155	0	36	-1.0	-48.69	305.74	1.99	-46.70
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751156	0	36	-1.0	-50.07	305.71	-0.51	-50.58
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)N1CCCC1	REAL250004751157	0	31	-1.0	-50.55	278.92	0.39	-50.16
O=C(COCC(F)(F)F)[N-]S(=O)(=O)N1CCCC1	REAL250004751158	0	30	-1.0	-51.23	282.47	0.02	-51.21
CC(C)(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCCO1	REAL250004751159	0	40	-1.0	-47.54	316.80	0.64	-46.90
CCC(C(=O)[N-]S(=O)(=O)N1CCCC1)C(C)C	REAL250004751160	0	38	-1.0	-48.59	297.13	1.64	-46.95
O=C([N-]S(=O)(=O)N1CCCC1)C1=COC2=C1COC2	REAL250004751161	0	32	-1.0	-52.83	284.80	-1.05	-53.88
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751162	0	37	-1.0	-53.87	313.53	3.59	-50.28
N#CC1=CN(CC(=O)[N-]S(=O)(=O)N2CCCC2)N=C1	REAL250004751163	0	31	-1.0	-51.44	289.82	0.09	-51.35
CC(=CC(=O)[N-]S(=O)(=O)N1CCCC1)C(C)C	REAL250004751164	0	36	-1.0	-50.88	296.31	1.78	-49.10
O=C(CCC1=CON=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751165	0	32	-1.0	-47.68	284.71	0.40	-47.28
O=C([N-]S(=O)(=O)N1CCCC1)C1C2CCOCC21	REAL250004751166	0	35	-1.0	-54.09	282.03	0.55	-53.54
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004751167	0	36	-1.0	-50.76	311.29	1.81	-48.95
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C(C)O1	REAL250004751168	0	36	-1.0	-53.60	310.09	1.92	-51.68
CCC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C(C)O1	REAL250004751169	0	36	-1.0	-52.67	310.08	1.92	-50.75
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751170	0	38	-1.0	-56.35	311.69	1.75	-54.60
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751171	0	34	-1.0	-47.28	284.17	-0.58	-47.86
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004751172	0	37	-1.0	-59.05	321.62	1.31	-57.74
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751173	0	44	-1.0	-48.77	340.78	2.96	-45.81
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)OC=N1	REAL250004751174	0	32	-1.0	-50.79	282.54	-2.44	-53.23
O=C([N-]S(=O)(=O)N1CCCC1)C1=C(C2CCC2)OC=N1	REAL250004751175	0	36	-1.0	-56.48	308.91	-1.05	-57.53
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=CS1	REAL250004751176	0	29	-1.0	-55.56	268.71	-0.78	-56.34
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751177	0	39	-1.0	-51.48	309.36	1.99	-49.49
CSC(C(=O)[N-]S(=O)(=O)N1CCCC1)C(C)C	REAL250004751178	0	36	-1.0	-50.54	301.54	1.39	-49.15
NC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004751179	0	32	-1.0	-48.00	293.61	-5.32	-53.32
O=C([N-]S(=O)(=O)N1CCCC1)C1CC(F)C1	REAL250004751180	0	30	-1.0	-47.18	261.65	0.60	-46.58
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CC(C)=N1	REAL250004751181	0	35	-1.0	-50.46	304.33	1.05	-49.41
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCC2=NC=NN21	REAL250004751182	0	36	-1.0	-54.69	304.02	1.76	-52.93
CC1CC(C)(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751183	0	36	-1.0	-51.52	295.10	1.65	-49.87
COCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCO1	REAL250004751184	0	38	-1.0	-55.47	316.45	-1.40	-56.87
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751185	0	34	-1.0	-59.04	293.07	0.84	-58.20
C#CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004751186	0	35	-1.0	-51.99	296.52	2.02	-49.97
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC(C#N)C1	REAL250004751187	0	34	-1.0	-53.55	294.67	1.36	-52.19
O=C(C=CC1=CC=C(F)N=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751188	0	33	-1.0	-49.53	299.56	0.89	-48.64
O=C([N-]S(=O)(=O)N1CCCC1)C1(N2C=CN=N2)CC1	REAL250004751189	0	33	-1.0	-43.90	288.64	-0.01	-43.91
O=C([N-]S(=O)(=O)N1CCCC1)C12CCC(CC1)CC2	REAL250004751190	0	40	-1.0	-52.88	310.93	2.54	-50.34
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC2=NC=NN2C=C1	REAL250004751191	0	32	-1.0	-48.90	287.99	2.02	-46.88
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004751192	0	38	-1.0	-51.09	298.52	0.23	-50.86
CCC(CCOC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751193	0	39	-1.0	-50.27	316.51	0.84	-49.43
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751194	0	33	-1.0	-50.07	288.60	-0.29	-50.36
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=NN1CCF	REAL250004751195	0	33	-1.0	-46.03	293.29	0.74	-45.29
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=CS1	REAL250004751196	0	32	-1.0	-56.15	290.19	-0.02	-56.17
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)CCO1	REAL250004751197	0	32	-1.0	-50.81	273.53	-0.13	-50.94
CCCN1C=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004751198	0	36	-1.0	-60.19	312.62	0.88	-59.31
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751199	0	32	-1.0	-43.74	282.97	0.89	-42.85
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751200	0	34	-1.0	-54.49	290.98	2.43	-52.06
O=C([N-]S(=O)(=O)N1CCCC1)C1(CC(F)F)CCC1	REAL250004751201	0	36	-1.0	-48.48	303.25	1.70	-46.78
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004751202	0	34	-1.0	-44.85	293.26	1.94	-42.91
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC2=C(CCCC2)O1	REAL250004751203	0	37	-1.0	-55.03	311.89	2.19	-52.84
O=C(CN1CCNC(=O)C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751204	0	36	-1.0	-55.90	300.50	-4.40	-60.30
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751205	0	34	-1.0	-50.40	287.06	-2.20	-52.60
N#CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC12CCC2	REAL250004751206	0	35	-1.0	-48.02	305.95	2.17	-45.85
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2(C1)CCOC2	REAL250004751207	0	38	-1.0	-49.84	310.28	0.33	-49.51
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C2CCCC2=N1	REAL250004751208	0	36	-1.0	-58.69	307.31	1.57	-57.12
O=C([N-]S(=O)(=O)N1CCCC1)C1=COC2=C1CCCC2	REAL250004751209	0	37	-1.0	-55.73	310.44	2.19	-53.54
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751210	0	42	-1.0	-50.82	328.55	2.75	-48.07
O=C(CN1N=CN=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004751211	0	28	-1.0	-49.78	258.65	-1.62	-51.40
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)N3CCCC3)C[C@@H]21	REAL250004751212	0	40	-1.0	-51.71	316.54	2.78	-48.93
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004751213	0	36	-1.0	-57.42	311.59	1.74	-55.68
CC(C)=CCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751214	0	36	-1.0	-48.79	301.61	1.96	-46.83
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751215	0	33	-1.0	-56.40	288.59	0.38	-56.02
CC(=O)OCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751216	0	35	-1.0	-50.59	306.83	0.95	-49.64
O=C([N-]S(=O)(=O)N1CCCC1)C1=NN(CCF)C=C1	REAL250004751217	0	33	-1.0	-57.83	297.70	0.26	-57.57
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC(=O)C1	REAL250004751218	0	35	-1.0	-46.10	293.40	0.69	-45.41
CC1=NC=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)S1	REAL250004751219	0	32	-1.0	-49.71	295.03	0.17	-49.54
CCCC(CC)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751220	0	41	-1.0	-49.64	324.30	2.62	-47.02
O=C([N-]S(=O)(=O)N1CCCC1)C1C(F)(F)C12CC2	REAL250004751221	0	31	-1.0	-49.73	284.29	1.62	-48.11
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751222	0	35	-1.0	-44.66	312.59	-2.18	-46.84
COCC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)OC=C1	REAL250004751223	0	34	-1.0	-52.15	300.62	-0.68	-52.83
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2C=CCC(C2)C1	REAL250004751224	0	41	-1.0	-48.87	295.77	4.37	-44.50
COC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004751225	0	33	-1.0	-50.84	290.49	-0.92	-51.76
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)N1CCCC1	REAL250004751226	0	32	-1.0	-49.96	279.98	-3.39	-53.35
CC1=CNC(CCC(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004751227	0	36	-1.0	-51.53	311.04	0.28	-51.25
O=C(COC1CCCOC1)[N-]S(=O)(=O)N1CCCC1	REAL250004751228	0	38	-1.0	-50.68	315.86	-0.15	-50.83
CN1N=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1F	REAL250004751229	0	30	-1.0	-52.11	276.28	-0.79	-52.90
CC1(C)C(C(=O)[N-]S(=O)(=O)N2CCCC2)C1(F)F	REAL250004751230	0	33	-1.0	-48.07	285.93	1.27	-46.80
O=C([N-]S(=O)(=O)N1CCCC1)C(F)CC1CC1	REAL250004751231	0	33	-1.0	-47.68	288.20	1.58	-46.10
O=C([N-]S(=O)(=O)N1CCCC1)C1=NC=C(Cl)C=N1	REAL250004751232	0	28	-1.0	-52.60	274.22	-0.60	-53.20
O=C([N-]S(=O)(=O)N1CCCC1)C1COC(=O)N1	REAL250004751233	0	29	-1.0	-47.87	261.30	-4.22	-52.09
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1COC(=O)N1	REAL250004751234	0	29	-1.0	-47.85	260.75	-4.19	-52.04
CCC(CC(=O)[N-]S(=O)(=O)N1CCCC1)C1CC1	REAL250004751235	0	39	-1.0	-49.57	316.79	2.71	-46.86
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751236	0	34	-1.0	-52.40	289.68	2.12	-50.28
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2(CC(=O)N2)C1	REAL250004751237	0	35	-1.0	-51.08	300.66	-2.61	-53.69
O=C(CCOC1CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004751238	0	34	-1.0	-46.84	294.21	0.03	-46.81
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751239	0	34	-1.0	-50.84	298.77	-1.65	-52.49
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004751240	0	32	-1.0	-51.18	290.62	1.01	-50.17
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751241	0	32	-1.0	-47.59	286.38	-2.61	-50.20
O=C([N-]S(=O)(=O)N1CCCC1)C1=CON=C1C1CCC1	REAL250004751242	0	36	-1.0	-48.64	310.01	1.62	-47.02
O=C([N-]S(=O)(=O)N1CCCC1)C(F)CC1CCCC1	REAL250004751243	0	39	-1.0	-47.59	320.93	2.65	-44.94
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2(C1)CCCO2	REAL250004751244	0	38	-1.0	-53.56	310.96	0.54	-53.02
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1CCC2=CC=CC=C21	REAL250004751245	0	37	-1.0	-52.45	308.01	3.51	-48.94
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC(F)C1	REAL250004751246	0	33	-1.0	-47.44	278.59	1.05	-46.39
CC1CCC(C)(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751247	0	39	-1.0	-51.93	311.52	2.20	-49.73
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C(C)=CO1	REAL250004751248	0	36	-1.0	-55.89	313.72	1.70	-54.19
O=C([N-]S(=O)(=O)N1CCCC1)C12CCCC1CCC2	REAL250004751249	0	40	-1.0	-53.28	312.97	2.59	-50.69
COC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CC(C)=N1	REAL250004751250	0	36	-1.0	-49.80	314.92	-1.07	-50.87
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751251	0	42	-1.0	-47.04	329.41	0.66	-46.38
CCSC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751252	0	33	-1.0	-51.04	291.30	1.11	-49.93
O=C(CC1COCCO1)[N-]S(=O)(=O)N1CCCC1	REAL250004751253	0	35	-1.0	-52.94	293.31	-0.81	-53.75
CC(C)(CC(=O)[N-]S(=O)(=O)N1CCCC1)C(C)(F)F	REAL250004751254	0	38	-1.0	-46.59	305.26	1.67	-44.92
CCC1(C)CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751255	0	39	-1.0	-50.57	312.47	2.23	-48.34
CC(CC(=O)[N-]S(=O)(=O)N1CCCC1)C(F)F	REAL250004751256	0	32	-1.0	-46.76	277.80	0.81	-45.95
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C(C)C=N1	REAL250004751257	0	35	-1.0	-49.28	298.94	1.10	-48.18
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCC2=CC=NN21	REAL250004751258	0	37	-1.0	-56.08	308.70	1.08	-55.00
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN=C2CCCC2=C1	REAL250004751259	0	36	-1.0	-52.57	306.48	1.69	-50.88
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751260	0	40	-1.0	-54.97	318.51	1.17	-53.80
CCC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C(C)=N1	REAL250004751261	0	37	-1.0	-45.72	315.65	0.84	-44.88
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=NC(C)=N1	REAL250004751262	0	34	-1.0	-52.19	300.31	0.07	-52.12
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=NS1	REAL250004751263	0	29	-1.0	-46.15	269.10	0.02	-46.13
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004751264	0	32	-1.0	-52.60	290.49	-0.65	-53.25
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN=C(F)C(F)=C1	REAL250004751265	0	29	-1.0	-40.80	274.19	-0.22	-41.02
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751266	0	33	-1.0	-51.36	295.77	-0.12	-51.48
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751267	0	36	-1.0	-60.61	314.20	1.13	-59.48
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1CCC2=CC=CC=C21	REAL250004751268	0	37	-1.0	-51.42	311.22	3.25	-48.17
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004751269	0	31	-1.0	-67.50	290.54	-0.15	-67.65
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C2CCOC2=C1	REAL250004751270	0	35	-1.0	-56.40	301.78	1.46	-54.94
O=C(CC1C[C@@H]2COC[C@H]12)[N-]S(=O)(=O)N1CCCC1	REAL250004751271	0	38	-1.0	-51.76	309.93	0.54	-51.22
CCN1C=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004751272	0	32	-1.0	-63.06	286.11	0.73	-62.33
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751273	0	31	-1.0	-48.64	286.07	0.34	-48.30
CC(C)CC(F)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751274	0	35	-1.0	-47.74	294.99	1.30	-46.44
C=C(Cl)CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751275	0	30	-1.0	-46.92	279.65	1.07	-45.85
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751276	0	39	-1.0	-49.96	312.47	2.48	-47.48
O=C(CCCC1CCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004751277	0	39	-1.0	-48.84	319.55	2.85	-45.99
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751278	0	39	0.0	-43.47	303.23	1.74	-41.73
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751278	1	39	0.0	-43.45	303.22	1.73	-41.72
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751279	0	36	-1.0	-45.47	307.04	2.28	-43.19
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN=C2OC=CC2=C1	REAL250004751280	0	32	-1.0	-51.23	288.81	-1.14	-52.37
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751281	0	39	-1.0	-47.24	310.67	2.21	-45.03
CCC(CC(=O)[N-]S(=O)(=O)N1CCCC1)OC	REAL250004751282	0	36	-1.0	-51.54	296.49	0.79	-50.75
CCC(CC(=O)[N-]S(=O)(=O)N1CCCC1)C1CCC1	REAL250004751283	0	42	-1.0	-49.96	328.93	3.09	-46.87
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751284	0	36	-1.0	-51.48	310.98	1.45	-50.03
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751285	0	36	-1.0	-50.19	311.13	1.49	-48.70
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2CCC(C2)C1	REAL250004751286	0	40	-1.0	-51.39	307.93	2.54	-48.85
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751287	0	35	-1.0	-44.26	294.87	0.68	-43.58
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751288	0	36	-1.0	-51.25	300.70	1.99	-49.26
CCCC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)OC=N1	REAL250004751289	0	35	-1.0	-51.32	304.04	-1.67	-52.99
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004751290	0	35	-1.0	-57.25	299.44	0.99	-56.26
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004751291	0	36	-1.0	-53.82	307.24	-0.08	-53.90
O=C([N-]S(=O)(=O)N1CCCC1)C1=C2C=CNC2=CN=C1	REAL250004751292	0	33	-1.0	-60.40	289.74	-0.17	-60.57
CC12CC(C(=O)[N-]S(=O)(=O)N3CCCC3)(C1)CO2	REAL250004751293	0	35	-1.0	-48.71	295.08	-0.41	-49.12
O=C([N-]S(=O)(=O)N1CCCC1)C12CC(CO1)CCC2	REAL250004751294	0	38	-1.0	-54.11	300.62	0.34	-53.77
O=C([N-]S(=O)(=O)N1CCCC1)C12CC(C1)CO2	REAL250004751295	0	32	-1.0	-53.32	272.47	-0.85	-54.17
N#CC1CCCC(CC(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751296	0	40	-1.0	-48.57	328.32	2.77	-45.80
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1CC=CCC1	REAL250004751297	0	34	-1.0	-49.73	282.87	1.62	-48.11
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751298	0	32	-1.0	-49.43	279.50	0.34	-49.09
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC2=CN=NN21	REAL250004751299	0	32	-1.0	-60.91	286.03	0.26	-60.65
C#CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004751300	0	38	-1.0	-52.96	314.51	3.18	-49.78
O=C([N-]S(=O)(=O)N1CCCC1)C1(C(F)F)CCCO1	REAL250004751301	0	34	-1.0	-55.49	295.92	-0.39	-55.88
O=C([N-]S(=O)(=O)N1CCCC1)C1(N2C=NC=N2)CC1	REAL250004751302	0	33	-1.0	-43.96	289.74	2.48	-41.48
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751303	0	36	-1.0	-55.14	313.28	1.73	-53.41
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751304	0	33	-1.0	-52.51	294.52	1.89	-50.62
CC(C)C1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751305	0	39	-1.0	-51.52	316.21	2.44	-49.08
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=NNC1=O	REAL250004751306	0	32	-1.0	-45.47	286.90	-2.35	-47.82
O=C([N-]S(=O)(=O)N1CCCC1)C1=C2C=CC=CN2N=N1	REAL250004751307	0	32	-1.0	-63.42	287.90	-0.17	-63.59
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751308	0	31	-1.0	-47.98	277.96	0.21	-47.77
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751309	0	33	-1.0	-42.59	285.78	0.61	-41.98
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751310	0	34	-1.0	-52.31	298.26	2.71	-49.60
COC(=O)C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1C	REAL250004751311	0	36	-1.0	-49.30	307.32	1.49	-47.81
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751312	0	33	-1.0	-44.00	298.13	0.77	-43.23
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC2=CC=CC=C2C1	REAL250004751313	0	35	-1.0	-53.09	305.26	3.28	-49.81
CC12CC(C(=O)[N-]S(=O)(=O)N3CCCC3)(C1)OC2	REAL250004751314	0	35	-1.0	-53.21	294.49	-0.36	-53.57
O=C([N-]S(=O)(=O)N1CCCC1)C1(C2CC2)CCCO1	REAL250004751315	0	38	-1.0	-53.82	311.58	1.06	-52.76
CC1(F)CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751316	0	33	-1.0	-50.24	281.31	1.15	-49.09
CCSCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751317	0	30	-1.0	-49.79	272.85	0.54	-49.25
CN1C=NC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C1=O	REAL250004751318	0	32	-1.0	-66.55	284.11	0.44	-66.11
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751319	0	42	-1.0	-49.37	336.58	3.42	-45.95
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004751320	0	34	-1.0	-53.82	286.21	0.58	-53.24
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN=C2N=CC=CN12	REAL250004751321	0	32	-1.0	-56.17	286.07	2.76	-53.41
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)N1CCCC1)C2	REAL250004751322	0	38	-1.0	-48.16	310.82	0.64	-47.52
O=C([N-]S(=O)(=O)N1CCCC1)C12COC(C=CC1)C2	REAL250004751323	0	36	-1.0	-49.08	295.30	0.07	-49.01
O=C([N-]S(=O)(=O)N1CCCC1)C1=C(C2CCC2)ON=C1	REAL250004751324	0	36	-1.0	-47.48	309.43	1.90	-45.58
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004751325	0	32	-1.0	-55.03	293.75	2.77	-52.26
O=C([N-]S(=O)(=O)N1CCCC1)C12COC(C1)CCC2	REAL250004751326	0	38	-1.0	-49.60	300.16	0.12	-49.48
O=C([N-]S(=O)(=O)N1CCCC1)C12CCC(CO1)C2	REAL250004751327	0	35	-1.0	-53.92	289.22	-0.29	-54.21
CC12CCC(C(=O)[N-]S(=O)(=O)N3CCCC3)(CO1)C2	REAL250004751328	0	38	-1.0	-49.61	310.02	0.23	-49.38
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2(CC2F)C1	REAL250004751329	0	34	-1.0	-50.45	294.18	1.98	-48.47
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751330	0	34	-1.0	-46.95	294.21	1.41	-45.54
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004751332	0	39	-1.0	-51.21	326.67	3.40	-47.81
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004751333	0	36	-1.0	-47.70	309.31	-0.97	-48.67
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004751334	0	37	-1.0	-49.73	300.18	2.41	-47.32
N#CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC2C=CC1C2	REAL250004751335	0	36	-1.0	-47.67	303.45	2.01	-45.66
COCCOCC=CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751336	0	38	-1.0	-54.50	330.74	-0.90	-55.40
CC1=CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004751337	0	37	-1.0	-49.86	302.88	2.27	-47.59
CC[C@H](CC(=O)[N-]S(=O)(=O)N1CCCC1)C(C)C	REAL250004751338	0	41	-1.0	-49.40	316.52	2.21	-47.19
CC1=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)SC=C1	REAL250004751339	0	33	-1.0	-49.80	297.72	1.89	-47.91
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)N1CCCC1	REAL250004751340	0	34	-1.0	-50.52	282.64	1.89	-48.63
CCC(C(=O)[N-]S(=O)(=O)N1CCCC1)N1C=NC=N1	REAL250004751341	0	35	-1.0	-44.32	300.24	2.04	-42.28
C#CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCOC1	REAL250004751342	0	36	-1.0	-49.60	304.13	0.54	-49.06
O=C(C=CC1CCCO1)[N-]S(=O)(=O)N1CCCC1	REAL250004751343	0	35	-1.0	-52.68	298.49	0.09	-52.59
CCC=CC=CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751344	0	34	-1.0	-51.30	298.17	2.03	-49.27
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN2N=CC=C2C=C1	REAL250004751345	0	33	-1.0	-51.48	293.10	1.39	-50.09
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCC2=NN=CN21	REAL250004751346	0	36	-1.0	-48.75	300.27	2.47	-46.28
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751347	0	37	-1.0	-49.01	308.72	0.19	-48.82
O=C(CC1CC=CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004751348	0	34	-1.0	-49.71	284.37	1.73	-47.98
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=NC2=C1CCC2	REAL250004751349	0	36	-1.0	-51.73	303.79	1.67	-50.06
COC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CN=C1	REAL250004751350	0	36	-1.0	-53.91	315.56	0.57	-53.34
O=C(CCC1=CC=CC(=O)N1)[N-]S(=O)(=O)N1CCCC1	REAL250004751351	0	36	-1.0	-50.23	314.38	-0.21	-50.44
O=C([N-]S(=O)(=O)N1CCCC1)C1CCOC(=O)CC1	REAL250004751352	0	36	-1.0	-51.39	298.60	0.96	-50.43
O=C(CCCCCF)[N-]S(=O)(=O)N1CCCC1	REAL250004751353	0	35	-1.0	-49.64	299.41	1.68	-47.96
CCN1N=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1C	REAL250004751354	0	35	-1.0	-55.43	302.79	-0.85	-56.28
O=C([N-]S(=O)(=O)N1CCCC1)C1CC(=O)CO1	REAL250004751355	0	30	-1.0	-48.49	267.97	-1.16	-49.65
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CN(C)C1=O	REAL250004751356	0	36	-1.0	-47.92	311.76	1.07	-46.85
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751357	0	31	-1.0	-50.55	279.18	-1.38	-51.93
O=C(CC1CC(C(F)F)C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751358	0	36	-1.0	-48.83	307.93	2.12	-46.71
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751359	0	32	-1.0	-50.17	282.71	-1.48	-51.65
O=C([N-]S(=O)(=O)N1CCCC1)[C@]12C[C@H]1[C@H](F)C2	REAL250004751360	0	31	-1.0	-53.59	274.40	1.27	-52.32
O=C([N-]S(=O)(=O)N1CCCC1)C1=NC=C(F)C=N1	REAL250004751361	0	28	-1.0	-52.41	263.85	-1.03	-53.44
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=NN1CC1CC1	REAL250004751362	0	37	-1.0	-48.51	308.35	2.40	-46.11
CC1(C)COCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751363	0	40	-1.0	-48.37	309.13	0.39	-47.98
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC2=NN=CN21	REAL250004751364	0	32	-1.0	-48.94	283.31	2.90	-46.04
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC(F)(F)CO1	REAL250004751365	0	34	-1.0	-51.45	295.23	0.75	-50.70
CC1=NN(CC(=O)[N-]S(=O)(=O)N2CCCC2)N=N1	REAL250004751366	0	31	-1.0	-51.01	280.63	-1.76	-52.77
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C2C=COC2=C1	REAL250004751367	0	33	-1.0	-55.23	293.14	1.95	-53.28
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004751368	0	36	-1.0	-68.38	308.03	0.00	-68.38
CCN1N=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1C	REAL250004751369	0	36	-1.0	-61.13	311.77	0.63	-60.50
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751370	0	37	-1.0	-50.09	300.19	2.53	-47.56
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751371	0	37	-1.0	-54.75	312.46	3.18	-51.57
O=C([N-]S(=O)(=O)N1CCCC1)C1=CCCOC1	REAL250004751372	0	32	-1.0	-51.06	273.00	-0.57	-51.63
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN2N=NC=C2C=C1	REAL250004751373	0	32	-1.0	-49.61	287.79	0.10	-49.51
O=C(CCNC1=CN=CN=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751374	0	36	-1.0	-47.79	313.24	-0.81	-48.60
O=C(CC1CC2(CCC2)C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751375	0	40	-1.0	-49.96	325.02	3.14	-46.82
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC2=CC=NN2C1	REAL250004751376	0	37	-1.0	-48.82	309.81	0.77	-48.05
CN1C=C(OCC(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004751377	0	34	-1.0	-52.91	302.05	-0.11	-53.02
C=CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004751378	0	34	-1.0	-52.15	283.90	1.77	-50.38
O=C([N-]S(=O)(=O)N1CCCC1)C12CCC(C1)OC2	REAL250004751379	0	35	-1.0	-49.37	288.33	-0.38	-49.75
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751380	0	42	-1.0	-52.31	328.51	2.90	-49.41
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)N3CCCC3)C[C@H]12	REAL250004751381	0	34	-1.0	-52.39	287.47	1.79	-50.60
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751382	0	33	-1.0	-49.97	293.30	0.97	-49.00
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2=CC=CN=C2C1	REAL250004751383	0	36	-1.0	-50.80	305.45	1.48	-49.32
O=C([N-]S(=O)(=O)N1CCCC1)C1COC(=O)O1	REAL250004751384	0	28	-1.0	-49.14	257.49	-0.39	-49.53
CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCOC1	REAL250004751385	0	37	-1.0	-48.25	299.77	-0.22	-48.47
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004751386	0	34	-1.0	-50.81	281.58	1.75	-49.06
O=C([N-]S(=O)(=O)N1CCCC1)C1COC2COCC21	REAL250004751387	0	36	-1.0	-46.29	296.19	-2.12	-48.41
CC1=CC=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004751388	0	32	-1.0	-57.24	283.29	0.38	-56.86
CC1CCOC1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751389	0	37	-1.0	-54.71	298.78	0.65	-54.06
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=NN1C	REAL250004751390	0	33	-1.0	-61.02	289.14	-0.26	-61.28
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C2	REAL250004751391	0	38	-1.0	-50.06	317.41	2.88	-47.18
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC2C1C2(F)F	REAL250004751392	0	34	-1.0	-48.90	294.12	1.90	-47.00
O=C(CC12CCC(CC1)C2)[N-]S(=O)(=O)N1CCCC1	REAL250004751393	0	40	-1.0	-50.83	311.66	2.78	-48.05
CCCOCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751394	0	39	-1.0	-49.89	326.85	0.82	-49.07
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN2C=NN=C2C=N1	REAL250004751395	0	31	-1.0	-48.90	282.73	0.98	-47.92
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751396	0	44	-1.0	-48.92	333.80	2.73	-46.19
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CCCC3)C[C@@H]12	REAL250004751397	0	35	-1.0	-56.14	300.68	0.17	-55.97
CC1(C)CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)CO1	REAL250004751398	0	40	-1.0	-48.48	316.25	0.52	-47.96
O=C([N-]S(=O)(=O)N1CCCC1)C12CCCC1C2(F)F	REAL250004751399	0	34	-1.0	-51.04	295.12	1.89	-49.15
O=C([N-]S(=O)(=O)N1CCCC1)C1=C(C2CC2)C=CO1	REAL250004751400	0	34	-1.0	-56.27	296.06	1.66	-54.61
CC1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CCCO1	REAL250004751401	0	37	-1.0	-53.82	299.48	1.00	-52.82
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004751402	0	36	-1.0	-56.05	313.97	-0.81	-56.86
O=C([N-]S(=O)(=O)N1CCCC1)C1C2C3CC1C(=O)C32	REAL250004751403	0	34	-1.0	-46.75	289.31	1.20	-45.55
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CN2N=NC=C12	REAL250004751404	0	32	-1.0	-51.93	285.92	0.33	-51.60
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751405	0	37	-1.0	-49.74	308.52	2.67	-47.07
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004751406	0	36	-1.0	-50.92	311.26	0.31	-50.61
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751407	0	41	-1.0	-49.73	323.89	2.44	-47.29
O=C([N-]S(=O)(=O)N1CCCC1)C12CCC(F)(CC1)C2	REAL250004751408	0	37	-1.0	-49.61	303.52	2.06	-47.55
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751409	0	40	-1.0	-52.02	326.75	3.04	-48.98
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCC12CCC2	REAL250004751410	0	40	-1.0	-53.03	315.36	2.76	-50.27
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1CC1(F)F	REAL250004751411	0	27	-1.0	-48.71	250.34	0.21	-48.50
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)N3CCCC3)CN12	REAL250004751412	0	36	-1.0	-55.06	307.07	1.64	-53.42
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1CC1(F)F	REAL250004751413	0	27	-1.0	-48.70	250.33	0.20	-48.50
CC12CC(CC(=O)[N-]S(=O)(=O)N3CCCC3)(C1)CO2	REAL250004751414	0	38	-1.0	-51.25	311.02	0.41	-50.84
O=C([N-]S(=O)(=O)N1CCCC1)C1=CN=C2C=CC=CN12	REAL250004751415	0	33	-1.0	-57.15	290.34	2.18	-54.97
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CCCC3)C[C@@H]12	REAL250004751416	0	34	-1.0	-52.95	288.77	1.83	-51.12
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1C#N	REAL250004751417	0	33	-1.0	-45.37	301.13	0.69	-44.68
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1CCC(=O)O1	REAL250004751418	0	30	-1.0	-53.53	266.82	0.58	-52.95
O=C([N-]S(=O)(=O)N1CCCC1)C(F)C1CCC1	REAL250004751419	0	33	-1.0	-48.29	280.56	1.26	-47.03
O=C([N-]S(=O)(=O)N1CCCC1)C(F)C1CCOC1	REAL250004751420	0	34	-1.0	-48.26	286.83	-0.64	-48.90
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004751421	0	40	-1.0	-54.38	322.93	1.90	-52.48
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2(CCC2)CO1	REAL250004751422	0	38	-1.0	-53.76	311.64	1.58	-52.18
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2(CC(F)C2)C1	REAL250004751423	0	37	-1.0	-49.41	310.52	2.46	-46.95
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC2=CN=NN2C=C1	REAL250004751424	0	32	-1.0	-46.91	287.37	0.18	-46.73
O=C([N-]S(=O)(=O)N1CCCC1)C12CC(C1)OC2	REAL250004751425	0	32	-1.0	-48.66	272.69	-0.99	-49.65
COC1=CN=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004751426	0	32	-1.0	-53.45	286.60	-2.10	-55.55
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751427	0	33	-1.0	-49.20	292.31	1.55	-47.65
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751428	0	37	-1.0	-46.70	306.18	-1.82	-48.52
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751429	0	39	-1.0	-50.31	312.19	2.17	-48.14
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751430	0	34	-1.0	-52.02	280.48	-0.85	-52.87
CC1(C)CC(CC(=O)[N-]S(=O)(=O)N2CCCC2)CO1	REAL250004751431	0	40	-1.0	-49.72	324.40	0.77	-48.95
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCCC(=O)C1	REAL250004751432	0	38	-1.0	-50.82	307.95	1.43	-49.39
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751433	0	35	-1.0	-46.13	306.17	-0.46	-46.59
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC2(CCC2)O1	REAL250004751434	0	38	-1.0	-55.01	313.05	1.78	-53.23
CC1CCCC(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004751435	0	42	-1.0	-50.10	321.28	2.81	-47.29
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C2CCC2=C1	REAL250004751436	0	34	-1.0	-55.97	293.48	2.97	-53.00
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@@H]1C(F)F	REAL250004751437	0	30	-1.0	-55.79	261.99	0.93	-54.86
O=C([N-]S(=O)(=O)N1CCCC1)C1=NC2=NC=CN2C=C1	REAL250004751438	0	32	-1.0	-60.12	288.35	2.61	-57.51
CC1=NNC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1Cl	REAL250004751439	0	30	-1.0	-46.04	283.92	-0.99	-47.03
N#CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC(=O)C1	REAL250004751440	0	30	-1.0	-42.24	277.78	-0.29	-42.53
CC12CC(C(=O)[N-]S(=O)(=O)N3CCCC3)(C1)CCO2	REAL250004751441	0	38	-1.0	-49.87	306.91	0.34	-49.53
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751442	0	36	-1.0	-50.31	304.34	1.29	-49.02
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)N1CCCC1	REAL250004751443	0	35	-1.0	-52.45	294.90	0.96	-51.49
O=C([N-]S(=O)(=O)N1CCCC1)C1CC(C2CCC2)C1	REAL250004751444	0	40	-1.0	-51.82	323.33	3.16	-48.66
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)C=CCCC1	REAL250004751445	0	37	-1.0	-50.45	298.51	2.13	-48.32
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC2=C1COC2	REAL250004751446	0	35	-1.0	-54.47	299.42	0.90	-53.57
CC1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)CCS1	REAL250004751447	0	37	-1.0	-47.77	302.26	2.34	-45.43
O=C([N-]S(=O)(=O)N1CCCC1)C1(C2CCC2)CC1	REAL250004751448	0	37	-1.0	-52.01	299.08	2.55	-49.46
O=C([N-]S(=O)(=O)N1CCCC1)C1(C2=CC=NC=C2)CC1	REAL250004751449	0	36	-1.0	-50.23	305.20	2.22	-48.01
CC(C)(F)CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751450	0	35	-1.0	-48.58	293.82	1.31	-47.27
COC1CC(CCC(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751451	0	40	-1.0	-50.73	332.06	0.99	-49.74
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)N2CCCC2)=NO1	REAL250004751452	0	35	-1.0	-54.90	303.44	0.97	-53.93
O=C([N-]S(=O)(=O)N1CCCC1)C1(F)CC2(CCC2)C1	REAL250004751453	0	37	-1.0	-49.06	310.27	2.41	-46.65
O=C([N-]S(=O)(=O)N1CCCC1)C1=NNC=C1C1CCC1	REAL250004751454	0	37	-1.0	-49.28	311.66	0.57	-48.71
O=C([N-]S(=O)(=O)N1CCCC1)C1=C(C2CCC2)C=NN1	REAL250004751454	1	37	-1.0	-49.28	311.66	0.57	-48.71
O=C([N-]S(=O)(=O)N1CCCC1)[C@]12COC[C@H]1C2(F)F	REAL250004751455	0	32	-1.0	-48.94	286.26	-0.68	-49.62
O=C(CN1C=NC=N1)[N-]S(=O)(=O)N1CCCC1	REAL250004751456	0	29	-1.0	-53.89	263.30	1.08	-52.81
COCC(C)(O)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751457	0	37	-1.0	-52.44	307.61	-2.29	-54.73
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=CS1	REAL250004751458	0	33	-1.0	-52.35	295.54	2.00	-50.35
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751459	0	39	0.0	-57.66	313.46	1.67	-55.99
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751460	0	36	-1.0	-54.71	314.04	1.78	-52.93
O=C([N-]S(=O)(=O)N1CCCC1)C(F)C1CCOCC1	REAL250004751461	0	37	-1.0	-48.39	308.26	0.01	-48.38
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751462	0	35	-1.0	-50.23	292.48	1.05	-49.18
N#CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC2CC2C1	REAL250004751463	0	35	-1.0	-46.21	302.06	1.88	-44.33
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751464	0	37	-1.0	-46.76	307.41	-1.98	-48.74
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004751465	0	35	-1.0	-50.81	296.46	-1.71	-52.52
CC1CC(CC(=O)[N-]S(=O)(=O)N2CCCC2)C(C)O1	REAL250004751466	0	40	-1.0	-47.43	324.95	0.82	-46.61
O=C([N-]S(=O)(=O)N1CCCC1)C1=COC(Cl)=C1	REAL250004751467	0	27	-1.0	-47.85	265.75	0.12	-47.73
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)SC(F)=C1	REAL250004751468	0	30	-1.0	-46.47	280.44	1.34	-45.13
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)[C@@H]1C(F)F	REAL250004751469	0	36	-1.0	-53.10	297.02	1.99	-51.11
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC(C2CC2)=CC=N1	REAL250004751470	0	36	-1.0	-56.94	311.25	1.81	-55.13
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751471	0	38	-1.0	-48.32	321.64	1.69	-46.63
O=C([N-]S(=O)(=O)N1CCCC1)C1C2C3CC1CC32	REAL250004751472	0	35	-1.0	-52.67	285.88	2.14	-50.53
O=C([N-]S(=O)(=O)N1CCCC1)C1CC(N2C=CN=C2)C1	REAL250004751473	0	37	-1.0	-53.29	313.78	2.52	-50.77
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCN2C=NN=C12	REAL250004751474	0	36	-1.0	-61.57	303.36	2.29	-59.28
O=C(C=CC1CCC1)[N-]S(=O)(=O)N1CCCC1	REAL250004751475	0	34	-1.0	-51.22	290.31	1.94	-49.28
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CN1C	REAL250004751476	0	34	-1.0	-60.76	295.12	1.63	-59.13
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004751477	0	39	0.0	-65.81	330.80	1.88	-63.93
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751478	0	42	0.0	-52.26	327.10	2.20	-50.06
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004751478	1	42	0.0	-52.23	327.10	2.20	-50.03
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004751479	0	37	-1.0	-52.03	316.25	3.56	-48.47
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004751480	0	29	-1.0	-50.49	265.08	-3.05	-53.54
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004751481	0	36	-1.0	-49.32	308.59	3.19	-46.13
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CC=C(Cl)O1	REAL250004751482	0	30	-1.0	-47.34	280.15	0.98	-46.36
CN1C=C(C=CC(=O)[N-]S(=O)(=O)N2CCCCC2)C=N1	REAL250004751483	0	37	-1.0	-54.31	317.15	1.39	-52.92
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCOCC1	REAL250004751484	0	37	-1.0	-48.74	296.71	0.19	-48.55
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004751485	0	37	-1.0	-52.31	318.00	2.57	-49.74
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004751486	0	34	-1.0	-50.37	301.96	2.84	-47.53
O=C(CC1CCCCC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751487	0	42	-1.0	-48.55	323.36	3.33	-45.22
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCCC2)C=C1	REAL250004751488	0	39	-1.0	-49.31	324.92	3.72	-45.59
COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=N1	REAL250004751489	0	36	-1.0	-46.91	308.24	-0.82	-47.73
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC2CCC1C2	REAL250004751490	0	40	-1.0	-50.78	309.31	2.90	-47.88
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CC=C(F)C=C1	REAL250004751491	0	33	-1.0	-46.85	287.54	2.53	-44.32
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CC=CN=C1	REAL250004751492	0	32	-1.0	-49.47	276.11	0.69	-48.78
O=C(CC1=CC=CS1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751493	0	33	-1.0	-47.65	293.74	2.16	-45.49
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CC=CO1	REAL250004751494	0	30	-1.0	-52.05	263.54	0.35	-51.70
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)SC=C1	REAL250004751495	0	33	-1.0	-51.06	288.78	2.08	-48.98
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)S1	REAL250004751496	0	33	-1.0	-52.09	293.70	2.18	-49.91
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751497	0	34	-1.0	-51.97	296.09	1.74	-50.23
COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=C1	REAL250004751498	0	37	-1.0	-51.34	310.55	1.78	-49.56
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CC=CC=C1F	REAL250004751499	0	33	-1.0	-57.28	285.24	2.55	-54.73
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CC=CC=C1	REAL250004751500	0	33	-1.0	-52.80	281.14	2.46	-50.34
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751501	0	39	-1.0	-48.18	324.91	3.85	-44.33
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCCCC1	REAL250004751502	0	39	-1.0	-49.65	305.22	2.62	-47.03
CCCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751503	0	38	-1.0	-47.46	308.00	2.39	-45.07
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CSC=C1	REAL250004751504	0	30	-1.0	-51.54	272.31	1.31	-50.23
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=CO1	REAL250004751505	0	33	-1.0	-51.63	281.43	1.17	-50.46
O=C(CC1C=CCC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751506	0	37	-1.0	-50.14	298.63	2.61	-47.53
O=C([N-]S(=O)(=O)N1CCCCC1)C1=COC=C1	REAL250004751507	0	30	-1.0	-52.11	263.88	0.35	-51.76
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004751508	0	37	-1.0	-54.77	310.60	1.76	-53.01
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=C1	REAL250004751509	0	34	-1.0	-46.29	301.94	2.86	-43.43
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCCC1	REAL250004751510	0	36	-1.0	-49.43	286.11	1.95	-47.48
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751511	0	36	-1.0	-52.35	296.72	3.14	-49.21
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004751512	0	39	-1.0	-52.78	318.11	3.81	-48.97
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004751513	0	39	-1.0	-53.96	323.95	3.78	-50.18
O=C(CCC1CCCC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751514	0	42	-1.0	-47.99	329.20	3.44	-44.55
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CC=CC(F)=C1	REAL250004751515	0	33	-1.0	-50.54	287.53	2.52	-48.02
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CC=CS1	REAL250004751516	0	30	-1.0	-51.26	271.87	1.40	-49.86
CC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751517	0	38	-1.0	-46.19	296.70	1.95	-44.24
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=NN1C	REAL250004751518	0	36	-1.0	-51.85	301.91	0.65	-51.20
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=N1	REAL250004751519	0	35	-1.0	-56.47	298.58	1.17	-55.30
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=C1	REAL250004751520	0	39	-1.0	-52.36	324.02	3.90	-48.46
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C(C)=C1	REAL250004751521	0	39	-1.0	-52.40	318.10	3.82	-48.58
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004751522	0	36	-1.0	-53.41	302.52	3.12	-50.29
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=C1C	REAL250004751523	0	39	-1.0	-54.05	319.49	3.66	-50.39
CCOCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751524	0	33	-1.0	-49.99	278.08	0.41	-49.58
CC(C)CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751525	0	38	-1.0	-47.65	304.07	2.13	-45.52
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=N1	REAL250004751526	0	33	-1.0	-51.71	285.09	0.14	-51.57
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC=CCC1	REAL250004751527	0	37	-1.0	-49.05	297.05	2.51	-46.54
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C(C)O1	REAL250004751528	0	36	-1.0	-51.80	303.77	1.98	-49.82
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751529	0	39	-1.0	-49.39	320.29	3.54	-45.85
O=C(CN1C=CC=CC1=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751530	0	36	-1.0	-58.09	307.68	1.68	-56.41
N#CCSCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751531	0	31	-1.0	-50.47	287.38	1.13	-49.34
CN1C=CC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751532	0	34	-1.0	-53.37	284.76	2.31	-51.06
COC(=O)NCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751533	0	34	-1.0	-43.93	293.00	-2.84	-46.77
CSC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751534	0	33	-1.0	-49.70	285.12	1.08	-48.62
CCSCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751535	0	36	-1.0	-45.61	309.70	2.19	-43.42
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004751536	0	36	-1.0	-52.76	306.94	1.95	-50.81
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=CC1=O	REAL250004751537	0	36	-1.0	-46.65	305.15	1.27	-45.38
CCC1=NNC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004751538	0	36	-1.0	-46.12	305.63	0.06	-46.06
O=C(CCC1CCCO1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751539	0	40	-1.0	-49.69	321.42	1.16	-48.53
O=C([N-]S(=O)(=O)N1CCCCC1)C1COCCO1	REAL250004751540	0	35	-1.0	-49.13	288.62	-0.55	-49.68
CC(F)(F)CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751541	0	35	-1.0	-45.91	297.62	1.75	-44.16
COCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751542	0	36	-1.0	-49.05	298.67	-0.10	-49.15
CCOC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751543	0	36	-1.0	-50.65	298.31	1.10	-49.55
CCOCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751544	0	39	-1.0	-49.03	320.53	0.87	-48.16
CC(C)OCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751545	0	39	-1.0	-45.97	319.30	0.85	-45.12
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751546	0	37	-1.0	-53.24	314.02	0.06	-53.18
CC1=CNC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751547	0	34	-1.0	-57.77	286.04	0.93	-56.84
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751548	0	37	-1.0	-48.52	315.89	1.20	-47.32
O=C(COCC1CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751549	0	37	-1.0	-50.42	309.75	1.99	-48.43
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=C1	REAL250004751550	0	36	-1.0	-52.85	302.54	3.14	-49.71
O=C(CC1CCCC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751551	0	39	-1.0	-48.34	306.79	2.71	-45.63
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1C	REAL250004751552	0	39	-1.0	-52.39	314.64	3.69	-48.70
O=C(CC1=CSC=C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751553	0	33	-1.0	-47.23	293.48	1.99	-45.24
CCCCC(CC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751554	0	44	-1.0	-47.39	341.02	4.17	-43.22
CCC(CC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751555	0	38	-1.0	-47.22	298.01	2.63	-44.59
CCCCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751556	0	41	-1.0	-47.34	329.50	3.17	-44.17
CC(=O)NCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751557	0	36	-1.0	-54.65	304.01	-1.61	-56.26
O=C(CC1CCCO1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751558	0	37	-1.0	-53.75	299.07	1.07	-52.68
COCCSCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751559	0	37	-1.0	-47.08	321.71	0.46	-46.62
CCOC1CC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751560	0	37	-1.0	-47.58	309.56	0.74	-46.84
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751561	0	34	-1.0	-44.24	287.05	1.12	-43.12
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751562	0	37	-1.0	-44.19	305.89	1.83	-42.36
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751563	0	36	-1.0	-46.25	302.71	-1.42	-47.67
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004751564	0	33	-1.0	-52.99	285.47	1.18	-51.81
C=CCSCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751565	0	34	-1.0	-48.57	300.84	1.95	-46.62
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)OC=C1	REAL250004751566	0	33	-1.0	-52.58	281.43	1.03	-51.55
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)N1C	REAL250004751567	0	37	-1.0	-54.03	304.91	2.81	-51.22
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CC(C2CC2)=NN1	REAL250004751568	0	37	-1.0	-46.35	314.09	0.83	-45.52
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C(C)N1C	REAL250004751569	0	40	-1.0	-59.03	325.07	2.95	-56.08
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751570	0	36	-1.0	-47.83	305.66	1.97	-45.86
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751571	0	35	-1.0	-47.28	301.78	1.21	-46.07
O=C(COC1CCCC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751572	0	40	-1.0	-50.88	322.77	2.48	-48.40
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751573	0	39	-1.0	-45.93	323.02	-0.61	-46.54
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751574	0	36	-1.0	-47.40	305.91	1.02	-46.38
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751575	0	36	-1.0	-55.81	301.36	0.14	-55.67
CC(C)SCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751576	0	36	-1.0	-48.96	306.31	2.02	-46.94
CCCCSCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751577	0	39	-1.0	-48.18	331.03	2.97	-45.21
CSCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751578	0	30	-1.0	-48.37	266.57	0.50	-47.87
CSCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751579	0	33	-1.0	-45.46	288.24	1.30	-44.16
CC(C)(C)SCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751580	0	39	-1.0	-49.41	322.90	2.50	-46.91
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751581	0	37	-1.0	-58.33	308.47	3.03	-55.30
CCCCCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751582	0	44	-1.0	-47.27	351.00	3.95	-43.32
CCCSCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751583	0	36	-1.0	-48.46	309.53	2.19	-46.27
CC(=CC(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004751584	0	37	-1.0	-50.23	300.64	2.82	-47.41
COC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=CC=N1	REAL250004751585	0	36	-1.0	-49.33	308.48	-0.84	-50.17
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751586	0	41	-1.0	-50.99	327.48	4.12	-46.87
O=C(C=C1CCCC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751587	0	37	-1.0	-51.95	298.48	2.69	-49.26
COC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751588	0	33	-1.0	-50.14	276.45	0.15	-49.99
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004751589	0	36	-1.0	-47.54	301.99	1.18	-46.36
CCOC(CC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751590	0	39	-1.0	-50.88	319.37	1.95	-48.93
CC(C)COC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751591	0	42	-1.0	-51.01	339.90	2.60	-48.41
CCCC(C)=CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751592	0	39	-1.0	-49.34	316.17	2.92	-46.42
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751593	0	32	-1.0	-62.54	285.03	-2.89	-65.43
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751594	0	40	-1.0	-51.00	329.74	2.71	-48.29
COC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751595	0	33	-1.0	-50.14	276.45	0.15	-49.99
CC(CC(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004751596	0	39	-1.0	-47.43	311.57	2.90	-44.53
CC(C)OCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751597	0	36	-1.0	-50.33	298.35	1.15	-49.18
C=CCCOCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751598	0	37	-1.0	-49.52	312.39	1.78	-47.74
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C(=O)N1	REAL250004751599	0	36	-1.0	-67.22	304.87	0.30	-66.92
COCCOCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751600	0	40	-1.0	-47.65	332.66	-0.63	-48.28
O=C([N-]S(=O)(=O)N1CCCCC1)C1CNC(=O)C1	REAL250004751601	0	34	-1.0	-45.47	284.04	-2.35	-47.82
CCCOCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751602	0	36	-1.0	-49.84	299.58	1.21	-48.63
CCCCOC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751603	0	42	-1.0	-50.46	341.05	2.71	-47.75
CC(C)CCOCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751604	0	42	-1.0	-49.62	338.64	2.51	-47.11
COCCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751605	0	39	-1.0	-46.97	320.17	0.68	-46.29
C=CCCOC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751606	0	40	-1.0	-50.15	332.61	2.46	-47.69
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)S1	REAL250004751607	0	32	-1.0	-50.02	289.21	0.23	-49.79
CCC(OC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751608	0	36	-1.0	-49.09	297.45	1.02	-48.07
CN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751609	0	33	-1.0	-47.35	279.61	0.63	-46.72
CN1C=C(CC(=O)[N-]S(=O)(=O)N2CCCCC2)C=N1	REAL250004751610	0	36	-1.0	-50.94	306.31	0.83	-50.11
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004751611	0	39	-1.0	-49.54	324.92	3.71	-45.83
CCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751612	0	38	-1.0	-49.32	298.16	1.75	-47.57
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCCCCC1	REAL250004751613	0	42	-1.0	-49.62	316.36	3.10	-46.52
COC(C)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751614	0	36	-1.0	-49.51	296.32	0.69	-48.82
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCOCC1	REAL250004751615	0	40	-1.0	-48.00	310.53	0.61	-47.39
CCCC(C)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751616	0	41	-1.0	-47.30	321.46	2.86	-44.44
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751617	0	44	-1.0	-47.39	338.86	3.38	-44.01
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCCOC1	REAL250004751618	0	37	-1.0	-47.23	296.23	0.22	-47.01
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CSC=N1	REAL250004751619	0	29	-1.0	-54.67	266.83	-0.75	-55.42
CCC=C(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751620	0	36	-1.0	-50.84	294.51	2.26	-48.58
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)N=CO1	REAL250004751621	0	32	-1.0	-53.25	276.36	-2.31	-55.56
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCC1	REAL250004751622	0	39	-1.0	-50.16	305.86	2.45	-47.71
CN1C=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1=O	REAL250004751623	0	36	-1.0	-70.03	303.64	1.60	-68.43
O=C([N-]S(=O)(=O)N1CCCCC1)C1=COC=N1	REAL250004751624	0	29	-1.0	-53.29	258.37	-3.14	-56.43
COC(=O)NCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751625	0	37	-1.0	-50.32	315.14	-2.21	-52.53
O=C(CC1=CCCCC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751626	0	40	-1.0	-48.89	319.40	3.27	-45.62
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751627	0	44	-1.0	-47.81	341.73	3.30	-44.51
CCC(CC(=O)[N-]S(=O)(=O)N1CCCCC1)C(C)C	REAL250004751628	0	44	-1.0	-48.34	330.15	3.02	-45.32
COCC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751629	0	36	-1.0	-45.77	296.87	-0.17	-45.94
C=CCOCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751630	0	34	-1.0	-50.18	290.98	0.99	-49.19
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751631	0	36	-1.0	-52.82	303.22	0.75	-52.07
CCN1C=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=N1	REAL250004751632	0	36	-1.0	-51.21	307.07	1.01	-50.20
CCCCOCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751633	0	39	-1.0	-49.70	321.08	1.99	-47.71
O=C(CC1CCOCC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751634	0	40	-1.0	-47.17	314.42	0.94	-46.23
CSCC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751635	0	36	-1.0	-45.81	306.64	1.86	-43.95
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC2=CC=CC=C21	REAL250004751636	0	37	-1.0	-50.76	308.52	3.59	-47.17
CC1CCCC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004751637	0	42	-1.0	-49.46	326.51	3.22	-46.24
O=C(CCC1CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751638	0	36	-1.0	-47.94	296.16	2.41	-45.53
CC(C)C(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751639	0	38	-1.0	-47.71	298.06	1.92	-45.79
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCSCC1	REAL250004751640	0	37	-1.0	-46.22	305.07	2.35	-43.87
CC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C(C)(C)C	REAL250004751641	0	41	-1.0	-46.93	309.96	2.29	-44.64
COC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751642	0	36	-1.0	-51.49	289.95	0.59	-50.90
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC2CCC1O2	REAL250004751643	0	38	-1.0	-46.14	296.74	0.40	-45.74
CCCC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751644	0	38	-1.0	-48.40	303.69	2.12	-46.28
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)N=NN1C	REAL250004751645	0	35	-1.0	-54.36	297.07	-0.84	-55.20
CC(C)(C)CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751646	0	41	-1.0	-47.92	320.23	2.52	-45.40
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC=CC1	REAL250004751647	0	34	-1.0	-48.44	279.02	1.84	-46.60
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)N=CO1	REAL250004751648	0	35	-1.0	-53.85	297.84	-1.54	-55.39
CSCCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751649	0	39	-1.0	-46.70	331.23	2.85	-43.85
O=C(CC1CCOC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751650	0	37	-1.0	-47.83	297.87	0.12	-47.71
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004751651	0	42	-1.0	-50.25	319.53	3.07	-47.18
CC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1=CC=CO1	REAL250004751652	0	36	-1.0	-51.07	304.35	2.24	-48.83
O=C(CC1CCC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751653	0	36	-1.0	-48.87	290.95	2.14	-46.73
CCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751654	0	41	-1.0	-46.33	310.92	2.44	-43.89
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751655	0	35	-1.0	-49.05	292.37	1.35	-47.70
CC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CCCC1	REAL250004751656	0	42	-1.0	-49.72	324.88	3.19	-46.53
CCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004751657	0	36	-1.0	-50.51	294.35	2.17	-48.34
CC1=CSC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751658	0	33	-1.0	-51.29	288.74	2.01	-49.28
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)S1	REAL250004751659	0	31	-1.0	-44.53	293.94	1.96	-42.57
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004751660	0	36	-1.0	-53.78	302.91	1.87	-51.91
O=C(CCC1CCC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751661	0	39	-1.0	-47.78	313.24	2.91	-44.87
C=CCOCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751662	0	40	-1.0	-49.13	333.43	1.44	-47.69
O=C([N-]S(=O)(=O)N1CCCCC1)C1=COCC1	REAL250004751663	0	32	-1.0	-49.97	271.29	-0.07	-50.04
O=C(CCC(F)(F)F)[N-]S(=O)(=O)N1CCCCC1	REAL250004751664	0	32	-1.0	-42.48	283.13	1.22	-41.26
CC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004751665	0	36	-1.0	-48.37	293.52	2.21	-46.16
O=C(CCC1=COC=C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751666	0	36	-1.0	-48.69	305.65	1.81	-46.88
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751667	0	44	-1.0	-48.63	332.19	3.14	-45.49
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751668	0	35	-1.0	-55.26	292.99	1.23	-54.03
CCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004751669	0	39	-1.0	-51.08	307.22	2.36	-48.72
CC1(C)C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1(C)C	REAL250004751670	0	42	-1.0	-50.23	326.02	3.18	-47.05
CCOCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751671	0	36	-1.0	-45.62	299.03	0.10	-45.52
O=C(CCC1CCOC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751672	0	40	-1.0	-48.86	318.95	0.85	-48.01
N#CC1=CSC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004751673	0	31	-1.0	-48.53	292.80	1.78	-46.75
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004751674	0	36	-1.0	-50.01	288.87	1.87	-48.14
C=CCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751675	0	36	-1.0	-47.48	299.31	2.17	-45.31
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=N1	REAL250004751676	0	36	-1.0	-53.23	309.14	-0.93	-54.16
O=C(COC1CCOC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751677	0	38	-1.0	-53.20	313.53	-0.14	-53.34
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC12CCCC2	REAL250004751678	0	40	-1.0	-50.65	316.50	3.36	-47.29
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC(F)(F)C1	REAL250004751679	0	33	-1.0	-43.40	283.49	1.52	-41.88
CCCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004751680	0	39	-1.0	-51.30	318.05	2.82	-48.48
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751681	0	44	-1.0	-51.15	330.03	2.70	-48.45
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CCCC1	REAL250004751682	0	34	-1.0	-51.65	281.59	1.95	-49.70
CN1C=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004751683	0	34	-1.0	-57.93	289.85	1.98	-55.95
O=C(C=C1CCC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751684	0	34	-1.0	-51.56	282.66	2.06	-49.50
O=C(CC1CCCCO1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751685	0	40	-1.0	-52.16	317.16	2.01	-50.15
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCO1	REAL250004751686	0	37	-1.0	-51.93	297.76	0.23	-51.70
CCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)COC1	REAL250004751687	0	37	-1.0	-50.67	298.25	-0.01	-50.68
COCC(C)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751688	0	39	-1.0	-48.40	314.67	0.55	-47.85
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751689	0	35	-1.0	-48.71	298.32	1.26	-47.45
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751690	0	39	-1.0	-52.01	314.94	3.89	-48.12
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCNC(=O)C1	REAL250004751691	0	37	-1.0	-48.83	302.06	-1.37	-50.20
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751692	0	35	-1.0	-49.52	291.95	1.33	-48.19
CCC1(C)CC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751693	0	39	-1.0	-50.24	307.70	2.65	-47.59
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC12CCC2	REAL250004751694	0	37	-1.0	-50.94	300.87	2.79	-48.15
CCC(CC)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751695	0	41	-1.0	-48.19	317.99	2.70	-45.49
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CN=CC(F)=C1	REAL250004751696	0	32	-1.0	-44.93	282.53	0.73	-44.20
CCCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004751697	0	42	-1.0	-51.93	331.13	3.19	-48.74
CCC(=CC(=O)[N-]S(=O)(=O)N1CCCCC1)CC	REAL250004751698	0	39	-1.0	-49.43	313.27	2.86	-46.57
CC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004751699	0	35	-1.0	-49.90	297.56	1.32	-48.58
CC1CCC(CC(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004751700	0	42	-1.0	-48.75	326.79	3.34	-45.41
CC1CCC(=CC(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004751701	0	40	-1.0	-51.14	319.75	3.30	-47.84
CC(C)C1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004751702	0	39	-1.0	-51.50	309.45	2.41	-49.09
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCSC1	REAL250004751703	0	34	-1.0	-44.07	286.35	1.67	-42.40
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751704	0	35	-1.0	-51.54	298.91	1.27	-50.27
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751704	1	35	-1.0	-53.39	299.53	0.87	-52.52
CC1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004751705	0	36	-1.0	-49.34	291.17	2.00	-47.34
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004751706	0	36	-1.0	-53.88	305.07	1.78	-52.10
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751707	0	38	-1.0	-45.61	315.29	1.38	-44.23
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751708	0	40	-1.0	-47.36	325.99	3.50	-43.86
CSC=CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751709	0	31	-1.0	-48.93	279.16	0.98	-47.95
CCC1CCC(C(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004751710	0	40	-1.0	-53.08	322.02	2.20	-50.88
CCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCC1	REAL250004751711	0	42	-1.0	-48.84	319.20	3.77	-45.07
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751712	0	38	-1.0	-55.18	311.15	1.97	-53.21
O=C([N-]S(=O)(=O)N1CCCCC1)C(C1CC1)C1CC1	REAL250004751713	0	40	-1.0	-48.60	322.50	4.10	-44.50
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751714	0	36	-1.0	-49.12	290.63	2.06	-47.06
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)N=C1	REAL250004751715	0	35	-1.0	-55.56	298.40	1.20	-54.36
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004751716	0	36	-1.0	-51.22	305.72	2.02	-49.20
CCCC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C(C)C	REAL250004751717	0	44	-1.0	-48.27	334.85	3.73	-44.54
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751718	0	40	-1.0	-53.83	325.28	3.80	-50.03
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751719	0	36	-1.0	-56.57	305.69	0.44	-56.13
CCCC(CCC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751720	0	44	-1.0	-47.93	341.25	4.14	-43.79
O=C([N-]S(=O)(=O)N1CCCCC1)C1SCCS1	REAL250004751721	0	32	-1.0	-51.01	288.61	1.85	-49.16
COCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751722	0	39	-1.0	-46.40	315.54	0.46	-45.94
O=C(CC1=CC=CO1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751723	0	33	-1.0	-50.25	283.81	1.19	-49.06
CSC(C)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751724	0	36	-1.0	-49.95	304.06	1.88	-48.07
COCCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004751725	0	40	-1.0	-50.49	328.13	1.23	-49.26
CCC(SC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751726	0	36	-1.0	-46.18	305.36	1.93	-44.25
CC1(OCC(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004751727	0	40	-1.0	-51.91	320.23	2.23	-49.68
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCCCO1	REAL250004751728	0	37	-1.0	-51.91	297.75	1.44	-50.47
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004751729	0	37	-1.0	-51.98	299.78	2.66	-49.32
CCC(C)OCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751730	0	39	-1.0	-50.65	319.12	1.95	-48.70
CC1(C)CC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751731	0	36	-1.0	-49.62	290.17	2.07	-47.55
O=C([N-]S(=O)(=O)N1CCCCC1)C12CCC(CC1)C2	REAL250004751732	0	40	-1.0	-51.57	311.97	2.86	-48.71
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCCCS1	REAL250004751733	0	37	-1.0	-51.40	306.44	2.35	-49.05
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)COC1	REAL250004751734	0	34	-1.0	-50.73	280.69	-0.84	-51.57
CC1CCCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751735	0	39	-1.0	-49.90	307.51	2.54	-47.36
COCCCOCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751736	0	40	-1.0	-51.37	333.25	0.28	-51.09
CC(C)(C)OCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751737	0	39	-1.0	-50.91	312.38	1.54	-49.37
COCCCC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751738	0	42	-1.0	-47.60	337.36	1.19	-46.41
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=CC(=O)N1	REAL250004751739	0	36	-1.0	-55.65	307.29	-0.05	-55.70
CSC(C)CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751740	0	39	-1.0	-48.95	325.98	2.61	-46.34
C#CCCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751741	0	37	-1.0	-47.50	313.78	2.91	-44.59
COCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004751742	0	37	-1.0	-52.90	304.58	1.28	-51.62
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C(C)=N1	REAL250004751743	0	37	-1.0	-45.19	308.89	1.08	-44.11
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)OC=N1	REAL250004751744	0	32	-1.0	-49.22	276.24	-2.33	-51.55
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004751745	0	35	-1.0	-50.27	298.21	-1.60	-51.87
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751746	0	29	-1.0	-41.52	275.33	1.22	-40.30
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751747	0	38	-1.0	-47.91	319.75	2.07	-45.84
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751748	0	37	-1.0	-44.60	313.54	-1.95	-46.55
CC(C(=O)[N-]S(=O)(=O)N1CCCCC1)=C1CCCC1	REAL250004751749	0	40	-1.0	-52.46	316.82	3.44	-49.02
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751750	0	38	-1.0	-46.96	319.77	2.08	-44.88
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751751	0	38	-1.0	-50.98	319.09	2.08	-48.90
C#CCOCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751752	0	35	-1.0	-46.47	304.82	0.65	-45.82
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751753	0	44	-1.0	-47.23	328.99	3.22	-44.01
CC1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCO1	REAL250004751754	0	40	-1.0	-48.83	317.92	0.95	-47.88
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004751755	0	39	-1.0	-49.65	307.63	2.57	-47.08
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CC=[N+]([O-])C=C1	REAL250004751756	0	33	-1.0	-47.29	288.56	1.07	-46.22
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CN=CN=C1	REAL250004751757	0	31	-1.0	-44.32	271.05	0.47	-43.85
CCC(C)(CC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751758	0	41	-1.0	-50.26	314.07	2.22	-48.04
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC12CCOC2	REAL250004751759	0	38	-1.0	-49.23	307.64	0.84	-48.39
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CCOCC1	REAL250004751760	0	35	-1.0	-50.37	288.21	0.26	-50.11
COC(=O)C1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004751761	0	36	-1.0	-48.30	306.11	1.79	-46.51
CC#CCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751762	0	37	-1.0	-49.87	314.11	3.09	-46.78
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCOC1	REAL250004751763	0	37	-1.0	-46.08	297.01	-0.15	-46.23
O=C([N-]S(=O)(=O)N1CCCCC1)C1C=CCCC1	REAL250004751764	0	37	-1.0	-49.22	297.15	2.50	-46.72
O=C(CN1CCOCC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751765	0	39	-1.0	-47.64	310.00	-1.95	-49.59
COC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004751766	0	37	-1.0	-48.92	298.19	0.29	-48.63
CC(=O)NCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751767	0	33	-1.0	-45.60	282.18	-2.25	-47.85
CC1=NSC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751768	0	32	-1.0	-44.96	282.77	0.64	-44.32
CN1CCOCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751769	0	39	-1.0	-48.14	310.16	-2.25	-50.39
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCOC1	REAL250004751770	0	40	-1.0	-52.02	311.75	0.74	-51.28
C#CCCCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751771	0	40	-1.0	-49.06	335.28	3.69	-45.37
CC1(C)CCC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004751772	0	42	-1.0	-49.33	327.72	3.10	-46.23
COC(C)CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751773	0	39	-1.0	-48.92	318.22	0.68	-48.24
C[C@H](C(=O)[N-]S(=O)(=O)N1CCCCC1)C1=CC=CC=C1	REAL250004751774	0	39	-1.0	-49.63	320.43	3.56	-46.07
C[C@@H](C(=O)[N-]S(=O)(=O)N1CCCCC1)C1=CC=CC=C1	REAL250004751775	0	39	-1.0	-50.08	319.97	3.59	-46.49
CCC(C)C(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751776	0	41	-1.0	-48.35	316.24	2.55	-45.80
CC(C)OCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751777	0	42	-1.0	-49.15	340.80	1.61	-47.54
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751778	0	37	-1.0	-49.74	307.84	0.41	-49.33
C=CCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004751779	0	40	-1.0	-49.12	314.99	3.48	-45.64
COC1(CC(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004751780	0	40	-1.0	-51.77	317.83	1.97	-49.80
CC1OCCCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751781	0	40	-1.0	-51.40	309.90	1.73	-49.67
C#CCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751782	0	34	-1.0	-49.03	292.28	2.13	-46.90
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751783	0	38	-1.0	-50.98	319.09	2.08	-48.90
CC1(CC(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004751784	0	36	-1.0	-47.83	294.42	2.10	-45.73
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751785	0	37	-1.0	-48.57	314.08	1.88	-46.69
CCC(C)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751786	0	38	-1.0	-47.38	299.96	2.10	-45.28
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCCC1	REAL250004751787	0	42	-1.0	-50.08	319.04	2.94	-47.14
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751788	0	35	-1.0	-52.51	298.57	1.46	-51.05
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004751789	0	37	-1.0	-48.84	311.01	-0.09	-48.93
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=CO1	REAL250004751790	0	33	-1.0	-52.43	285.78	1.18	-51.25
O=C(CC1=NNC=C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751791	0	33	-1.0	-55.44	282.60	-0.50	-55.94
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751792	0	42	-1.0	-49.61	322.38	3.14	-46.47
CC1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)CO1	REAL250004751793	0	37	-1.0	-45.88	299.51	0.21	-45.67
CC(C)C(F)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751794	0	35	-1.0	-45.63	285.98	1.47	-44.16
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751795	0	36	-1.0	-47.76	301.42	1.47	-46.29
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CCCCCC1	REAL250004751796	0	40	-1.0	-52.14	312.11	3.25	-48.89
O=C(CC1=COC=C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751797	0	33	-1.0	-49.18	284.25	1.01	-48.17
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751798	0	35	-1.0	-46.97	299.72	-0.20	-47.17
COC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C(C)C	REAL250004751799	0	39	-1.0	-50.15	309.65	1.88	-48.27
CN1CCC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1=O	REAL250004751800	0	37	-1.0	-56.34	305.49	0.02	-56.32
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751801	0	42	-1.0	-50.48	322.20	2.96	-47.52
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CNC(=O)C1	REAL250004751802	0	37	-1.0	-45.17	303.29	-1.85	-47.02
O=C([N-]S(=O)(=O)N1CCCCC1)C1(F)CCCC1	REAL250004751803	0	36	-1.0	-48.14	292.62	1.97	-46.17
CCC1=NC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=CO1	REAL250004751804	0	35	-1.0	-53.11	301.86	-1.63	-54.74
O=C(CC1C=CCCC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751805	0	40	-1.0	-50.52	315.20	3.24	-47.28
CC(=O)CCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751806	0	37	-1.0	-56.43	309.59	1.53	-54.90
CC1CCCC1CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751807	0	42	-1.0	-48.91	327.57	3.27	-45.64
CC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1=CC=CC=C1	REAL250004751808	0	39	-1.0	-49.62	320.45	3.57	-46.05
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CC=NC=N1	REAL250004751809	0	31	-1.0	-49.51	271.96	0.37	-49.14
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004751810	0	38	-1.0	-56.94	320.07	1.82	-55.12
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCC(F)C1	REAL250004751811	0	36	-1.0	-46.79	292.53	2.03	-44.76
O=C([N-]S(=O)(=O)N1CCCCC1)C1(F)CCC1	REAL250004751812	0	33	-1.0	-47.97	276.20	1.39	-46.58
CCOCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004751813	0	40	-1.0	-52.77	320.07	2.33	-50.44
CC1CC(C)C(C(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004751814	0	40	-1.0	-52.80	319.86	2.22	-50.58
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751815	0	44	-1.0	-50.43	335.59	2.99	-47.44
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1C[C@@H]1C(F)F	REAL250004751816	0	33	-1.0	-51.11	288.50	1.79	-49.32
CCCCC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751817	0	41	-1.0	-48.28	325.16	2.90	-45.38
CN1N=NC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751818	0	32	-1.0	-43.39	274.64	-0.79	-44.18
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCCOCC1	REAL250004751819	0	40	-1.0	-48.22	307.80	0.74	-47.48
COC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751820	0	39	-1.0	-50.80	306.05	1.34	-49.46
O=C([N-]S(=O)(=O)N1CCCCC1)C1=NC=CS1	REAL250004751821	0	29	-1.0	-50.86	267.56	-0.61	-51.47
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=C(C#N)O1	REAL250004751822	0	34	-1.0	-42.88	302.56	1.68	-41.20
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751823	0	36	-1.0	-40.01	295.98	1.57	-38.44
CCC(C)(OC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751824	0	39	-1.0	-52.17	308.39	1.19	-50.98
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCC(F)(F)C1	REAL250004751825	0	36	-1.0	-44.37	300.10	2.12	-42.25
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)N1CCCCC1)[NH+](C)C	REAL250004751826	0	44	0.0	-40.55	324.44	2.34	-38.21
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)N1CCCCC1)N(C)C	REAL250004751826	1	43	-1.0	-49.16	319.90	0.56	-48.60
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=CO1	REAL250004751827	0	36	-1.0	-52.27	302.91	1.94	-50.33
O=C(CC1CCCOC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751828	0	40	-1.0	-49.51	314.32	0.96	-48.55
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751829	0	37	-1.0	-49.42	313.90	0.21	-49.21
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=CN1C	REAL250004751830	0	37	-1.0	-58.38	305.04	2.44	-55.94
CC1COCCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751831	0	40	-1.0	-48.55	313.31	0.76	-47.79
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=NS1	REAL250004751832	0	32	-1.0	-53.66	288.08	0.61	-53.05
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004751833	0	38	-1.0	-49.72	319.03	2.07	-47.65
O=C([N-]S(=O)(=O)N1CCCCC1)C1=COC(C2CC2)=N1	REAL250004751834	0	36	-1.0	-53.54	311.85	-0.82	-54.36
CSC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004751835	0	37	-1.0	-48.16	311.97	2.49	-45.67
O=C(CCC(F)F)[N-]S(=O)(=O)N1CCCCC1	REAL250004751836	0	32	-1.0	-46.54	277.67	1.10	-45.44
CC=C(CC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751837	0	36	-1.0	-49.14	293.54	2.29	-46.85
O=C(CC1OCCCO1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751838	0	38	-1.0	-50.21	308.37	0.49	-49.72
O=C(CC1OCCO1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751839	0	35	-1.0	-50.55	290.61	-0.43	-50.98
COC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004751840	0	37	-1.0	-51.00	308.15	1.71	-49.29
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=CC=N1	REAL250004751841	0	35	-1.0	-48.57	297.89	1.28	-47.29
CC(C)(C(=O)[N-]S(=O)(=O)N1CCCCC1)C(F)F	REAL250004751842	0	35	-1.0	-44.58	293.56	1.46	-43.12
CN1N=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1C#N	REAL250004751843	0	34	-1.0	-50.22	303.44	0.26	-49.96
COC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCC1	REAL250004751844	0	40	-1.0	-49.48	313.10	0.87	-48.61
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004751845	0	38	-1.0	-56.73	322.20	3.28	-53.45
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751846	0	42	-1.0	-49.06	330.60	2.81	-46.25
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751847	0	37	-1.0	-47.83	297.85	0.12	-47.71
O=C([N-]S(=O)(=O)N1CCCCC1)C1=C(Cl)OC=C1	REAL250004751848	0	30	-1.0	-50.58	278.09	0.95	-49.63
CSC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004751849	0	34	-1.0	-48.66	298.05	1.93	-46.73
CCC(C)CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751850	0	41	-1.0	-47.67	322.30	2.78	-44.89
O=C([N-]S(=O)(=O)N1CCCCC1)C1=C2CCCC2=CO1	REAL250004751851	0	37	-1.0	-55.63	308.50	2.28	-53.35
CCC1OCCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751852	0	40	-1.0	-46.42	320.48	0.97	-45.45
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751853	0	37	-1.0	-49.72	307.84	0.43	-49.29
CC1(C)CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004751854	0	39	-1.0	-49.50	310.53	2.46	-47.04
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=CS1	REAL250004751855	0	33	-1.0	-52.27	294.16	2.11	-50.16
CC1=COC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1C	REAL250004751856	0	36	-1.0	-52.94	301.63	1.67	-51.27
O=C(COC(F)F)[N-]S(=O)(=O)N1CCCCC1	REAL250004751857	0	30	-1.0	-47.85	267.82	-0.19	-48.04
COCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004751858	0	40	-1.0	-53.07	320.80	1.50	-51.57
CN1N=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=N1	REAL250004751859	0	32	-1.0	-50.76	279.87	-1.52	-52.28
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751860	0	36	-1.0	-53.86	307.40	1.76	-52.10
CSCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751861	0	39	-1.0	-46.38	323.71	2.30	-44.08
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC=CCC1	REAL250004751862	0	40	-1.0	-48.93	313.87	2.85	-46.08
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=CS1	REAL250004751863	0	33	-1.0	-51.15	288.79	2.09	-49.06
O=C(CC1CCC2CC21)[N-]S(=O)(=O)N1CCCCC1	REAL250004751864	0	40	-1.0	-48.57	314.49	3.39	-45.18
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751865	0	37	-1.0	-45.90	314.55	1.86	-44.04
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751866	0	36	-1.0	-49.82	296.81	2.29	-47.53
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC1(F)F	REAL250004751867	0	30	-1.0	-47.55	265.51	1.05	-46.50
CC(C)(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CCC1	REAL250004751868	0	42	-1.0	-50.43	322.62	2.98	-47.45
O=C(CSC(F)F)[N-]S(=O)(=O)N1CCCCC1	REAL250004751869	0	30	-1.0	-46.49	279.72	0.90	-45.59
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751870	0	42	-1.0	-50.32	337.11	3.62	-46.70
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751871	0	38	-1.0	-48.27	310.84	0.71	-47.56
CC(C)CCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751872	0	41	-1.0	-47.63	325.57	2.90	-44.73
N#CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=CS1	REAL250004751873	0	31	-1.0	-47.55	292.92	1.85	-45.70
O=C([N-]S(=O)(=O)N1CCCCC1)C1=NSC=C1	REAL250004751874	0	29	-1.0	-53.03	266.12	-0.21	-53.24
CCC1CCCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751875	0	42	-1.0	-50.33	328.10	3.24	-47.09
C#CCOC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751876	0	35	-1.0	-52.52	303.84	1.69	-50.83
CCC(C)=CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751877	0	36	-1.0	-49.59	294.67	2.14	-47.45
O=C(C=CC1CCOC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751878	0	38	-1.0	-50.73	313.19	0.75	-49.98
O=C([N-]S(=O)(=O)N1CCCCC1)C1=NN2CCCC2=C1	REAL250004751879	0	37	-1.0	-61.70	308.85	0.95	-60.75
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751880	0	42	-1.0	-50.34	320.33	3.29	-47.05
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=C(C#N)N1	REAL250004751881	0	35	-1.0	-48.62	306.17	1.10	-47.52
O=C([N-]S(=O)(=O)N1CCCCC1)C1=C2CCCN2N=C1	REAL250004751882	0	37	-1.0	-54.86	309.27	0.93	-53.93
C=CC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751883	0	36	-1.0	-48.11	292.69	1.66	-46.45
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751884	0	38	-1.0	-54.81	306.97	1.87	-52.94
O=C(CSC1CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751885	0	34	-1.0	-49.19	298.16	2.23	-46.96
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1C[C@@H]1C1CC1	REAL250004751886	0	37	-1.0	-50.14	307.71	3.10	-47.04
CCN1N=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=N1	REAL250004751887	0	35	-1.0	-50.94	301.67	-0.69	-51.63
CNC(=O)NCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751888	0	38	-1.0	-54.96	319.16	-2.96	-57.92
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751889	0	39	-1.0	-48.96	313.09	2.35	-46.61
CCC1CC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751890	0	36	-1.0	-49.84	296.80	2.28	-47.56
CC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C(C)(F)F	REAL250004751891	0	35	-1.0	-53.19	291.62	1.51	-51.68
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751892	0	35	-1.0	-43.92	296.44	0.07	-43.85
N#CCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751893	0	33	-1.0	-51.08	285.86	1.35	-49.73
O=C([N-]S(=O)(=O)N1CCCCC1)C(F)=C1CCCC1	REAL250004751894	0	37	-1.0	-49.45	304.50	2.75	-46.70
N#CC1(CC(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004751895	0	34	-1.0	-55.70	291.47	1.69	-54.01
CC1=CSC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004751896	0	33	-1.0	-51.48	293.50	2.06	-49.42
CCCC(OC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751897	0	39	-1.0	-49.48	319.08	1.77	-47.71
CN1C=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=N1	REAL250004751898	0	33	-1.0	-59.24	284.97	0.11	-59.13
O=C([N-]S(=O)(=O)N1CCCCC1)C1=C(C2CC2)OC=N1	REAL250004751899	0	36	-1.0	-55.91	307.70	-0.73	-56.64
O=C([N-]S(=O)(=O)N1CCCCC1)C1=C(F)C=CS1	REAL250004751900	0	30	-1.0	-55.30	276.96	1.45	-53.85
COCC(C)C(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751901	0	42	-1.0	-48.78	330.81	1.01	-47.77
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751902	0	39	-1.0	-49.76	318.28	3.06	-46.70
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CN=CS1	REAL250004751903	0	29	-1.0	-49.45	266.83	-0.47	-49.92
COC(C)(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004751904	0	40	-1.0	-48.29	311.93	0.99	-47.30
CC1=NC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C(C)O1	REAL250004751905	0	35	-1.0	-53.96	298.35	-1.58	-55.54
O=C(CCCC1CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751906	0	39	-1.0	-47.66	318.12	3.18	-44.48
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751907	0	37	-1.0	-52.84	314.88	1.05	-51.79
CC(C)(CC(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004751908	0	42	-1.0	-46.10	320.40	3.21	-42.89
O=C([N-]S(=O)(=O)N1CCCCC1)C1=C(C2CC2)N=CO1	REAL250004751909	0	36	-1.0	-51.75	307.35	-0.67	-52.42
O=C([N-]S(=O)(=O)N1CCCCC1)C1(F)CCCCC1	REAL250004751910	0	39	-1.0	-48.41	310.41	2.56	-45.85
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=N1	REAL250004751911	0	33	-1.0	-52.93	297.94	0.85	-52.08
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCCSC1	REAL250004751912	0	37	-1.0	-46.78	305.02	2.34	-44.44
CC1CC1CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751913	0	36	-1.0	-48.25	295.82	2.28	-45.97
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)N=N1	REAL250004751914	0	32	-1.0	-53.52	280.47	-1.37	-54.89
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CON=C1C1CC1	REAL250004751915	0	36	-1.0	-47.72	309.35	1.98	-45.74
CN1C=NC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751916	0	33	-1.0	-51.40	279.81	1.98	-49.42
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCCC2)C=N1	REAL250004751917	0	38	-1.0	-49.39	319.96	1.87	-47.52
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751918	0	37	-1.0	-47.59	307.40	2.35	-45.24
COCCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751919	0	42	-1.0	-51.08	331.83	0.82	-50.26
O=C([N-]S(=O)(=O)N1CCCCC1)C1(F)CCOC1	REAL250004751920	0	34	-1.0	-46.20	283.67	-0.63	-46.83
O=C([N-]S(=O)(=O)N1CCCCC1)C1(CCF)CC1	REAL250004751921	0	36	-1.0	-48.79	301.34	2.33	-46.46
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=CN1C	REAL250004751922	0	40	-1.0	-58.69	327.75	3.18	-55.51
CC(C)(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004751923	0	39	-1.0	-50.36	307.01	2.53	-47.83
CC1(CC(=O)[N-]S(=O)(=O)N2CCCCC2)CCCC1	REAL250004751924	0	42	-1.0	-48.04	320.75	3.17	-44.87
N#CCCCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751925	0	39	-1.0	-52.62	328.85	2.91	-49.71
CCOC1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004751926	0	40	-1.0	-48.88	325.01	1.31	-47.57
CC1CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004751927	0	40	-1.0	-51.38	317.75	3.28	-48.10
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)N=N1	REAL250004751928	0	34	-1.0	-53.97	293.63	0.06	-53.91
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004751929	0	38	-1.0	-53.45	301.67	0.50	-52.95
CC(C)CCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751930	0	44	-1.0	-47.28	347.06	3.68	-43.60
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCCO1	REAL250004751931	0	40	-1.0	-49.10	311.16	0.99	-48.11
CC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CCC1	REAL250004751932	0	39	-1.0	-49.31	310.62	2.67	-46.64
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751933	0	38	-1.0	-46.35	310.34	2.89	-43.46
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751934	0	42	-1.0	-51.31	329.19	2.20	-49.11
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751935	0	36	-1.0	-59.57	303.42	0.79	-58.78
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751936	0	44	-1.0	-47.67	336.67	3.91	-43.76
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)N(C)N=C1	REAL250004751937	0	36	-1.0	-47.76	297.99	1.31	-46.45
COCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751938	0	42	-1.0	-46.81	328.30	1.16	-45.65
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCC(F)CC1	REAL250004751939	0	39	-1.0	-46.03	312.04	2.69	-43.34
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=N1	REAL250004751940	0	38	-1.0	-56.45	319.22	1.97	-54.48
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)N=C1C	REAL250004751941	0	38	-1.0	-57.33	315.17	1.73	-55.60
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751942	0	36	-1.0	-46.64	304.66	2.30	-44.34
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004751943	0	32	-1.0	-43.52	282.96	1.20	-42.32
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC2C=CC1C2	REAL250004751944	0	38	-1.0	-50.07	300.30	2.84	-47.23
CCCC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=CN1	REAL250004751945	0	40	-1.0	-57.58	328.55	2.31	-55.27
COC(CC(C)C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751946	0	42	-1.0	-51.05	330.16	2.07	-48.98
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCC2CC2C1	REAL250004751947	0	40	-1.0	-49.25	312.34	3.27	-45.98
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC12CC2	REAL250004751948	0	34	-1.0	-50.25	286.47	2.32	-47.93
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1(F)F	REAL250004751949	0	33	-1.0	-48.17	284.63	1.71	-46.46
O=C([N-]S(=O)(=O)N1CCCCC1)C(F)=C1CCC1	REAL250004751950	0	34	-1.0	-49.69	288.96	2.14	-47.55
CC1CCCCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751951	0	42	-1.0	-48.73	321.84	3.17	-45.56
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCCC(F)C1	REAL250004751952	0	39	-1.0	-48.27	312.04	2.69	-45.58
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1(F)Cl	REAL250004751953	0	33	-1.0	-44.98	294.68	2.02	-42.96
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1F	REAL250004751954	0	33	-1.0	-53.69	278.41	1.62	-52.07
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751955	0	39	-1.0	-47.81	309.13	2.21	-45.60
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC2(CCC2)C1	REAL250004751956	0	40	-1.0	-49.41	319.10	3.20	-46.21
COC1=CC=NC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004751957	0	36	-1.0	-56.13	306.70	-0.12	-56.25
CCN1C=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=N1	REAL250004751958	0	36	-1.0	-59.56	306.28	0.96	-58.60
O=C([N-]S(=O)(=O)N1CCCCC1)C1(F)CC1	REAL250004751959	0	30	-1.0	-47.61	260.26	0.89	-46.72
O=C(C=CC1CCCC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004751960	0	40	-1.0	-49.93	322.84	3.34	-46.59
COC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004751961	0	34	-1.0	-48.35	283.66	0.09	-48.26
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCC(=O)C1	REAL250004751962	0	35	-1.0	-45.95	290.53	1.05	-44.90
COCC1(CC(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004751963	0	40	-1.0	-48.63	327.30	1.14	-47.49
CN1C=CC(CC(=O)[N-]S(=O)(=O)N2CCCCC2)=N1	REAL250004751964	0	36	-1.0	-57.46	305.55	0.83	-56.63
O=C([N-]S(=O)(=O)N1CCCCC1)C1(CF)CCC1	REAL250004751965	0	36	-1.0	-51.92	293.24	2.26	-49.66
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)N=N1	REAL250004751966	0	36	-1.0	-52.87	314.84	0.05	-52.82
COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004751967	0	34	-1.0	-49.92	296.09	0.83	-49.09
N#CCCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751968	0	36	-1.0	-48.30	307.35	2.13	-46.17
O=C([N-]S(=O)(=O)N1CCCCC1)C1(CF)CC1	REAL250004751969	0	33	-1.0	-50.65	280.25	1.65	-49.00
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751970	0	37	-1.0	-51.58	310.44	2.69	-48.89
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004751971	0	42	-1.0	-49.00	326.49	3.22	-45.78
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=CN1	REAL250004751972	0	40	-1.0	-57.79	327.21	2.12	-55.67
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1C[C@H]1C1CCC1	REAL250004751973	0	40	-1.0	-50.60	323.69	3.59	-47.01
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004751974	0	41	-1.0	-49.94	316.94	3.37	-46.57
O=C([N-]S(=O)(=O)N1CCCCC1)[C@]12C[C@H]1COC2	REAL250004751975	0	35	-1.0	-50.97	290.13	0.06	-50.91
CCCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751976	0	41	-1.0	-49.61	319.66	2.51	-47.10
CC(=CC(=O)[N-]S(=O)(=O)N1CCCCC1)C(C)(C)C	REAL250004751977	0	42	-1.0	-50.22	327.51	3.02	-47.20
CN1C=C(C=CC(=O)[N-]S(=O)(=O)N2CCCCC2)N=N1	REAL250004751978	0	36	-1.0	-56.87	314.17	0.13	-56.74
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC2CC2C1	REAL250004751979	0	37	-1.0	-49.62	297.35	2.69	-46.93
CC(=CC(=O)[N-]S(=O)(=O)N1CCCCC1)C1=CC=CO1	REAL250004751980	0	37	-1.0	-49.97	313.01	2.44	-47.53
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCCC2CC21	REAL250004751981	0	40	-1.0	-50.40	312.20	3.18	-47.22
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)N1CCCCC1	REAL250004751982	0	36	-1.0	-48.59	308.63	2.54	-46.05
CC1=C(CC(=O)[N-]S(=O)(=O)N2CCCCC2)OC=C1	REAL250004751983	0	36	-1.0	-50.56	304.82	1.81	-48.75
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CN=C2CCCN12	REAL250004751984	0	37	-1.0	-56.08	308.48	1.86	-54.22
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751985	0	41	-1.0	-47.13	330.46	2.88	-44.25
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C(N)=N1	REAL250004751986	0	36	-1.0	-45.09	302.41	-0.44	-45.53
CC1(C)CCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751987	0	39	-1.0	-49.11	305.99	2.43	-46.68
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751988	0	40	-1.0	-52.90	313.88	2.32	-50.58
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CN(C2CC2)N=N1	REAL250004751989	0	36	-1.0	-53.36	310.30	0.16	-53.20
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004751990	0	36	-1.0	-47.71	303.41	2.56	-45.15
O=C(COCC(F)F)[N-]S(=O)(=O)N1CCCCC1	REAL250004751991	0	33	-1.0	-55.42	291.09	0.72	-54.70
CCCC=CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751992	0	36	-1.0	-49.67	299.68	2.21	-47.46
O=C([N-]S(=O)(=O)N1CCCCC1)C1=NC=CC=C1F	REAL250004751993	0	32	-1.0	-59.41	281.51	0.64	-58.77
CC1=COC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751994	0	33	-1.0	-52.17	282.74	1.04	-51.13
COCC(OC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751995	0	37	-1.0	-48.54	306.97	-0.39	-48.93
CCCC(OCC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751996	0	42	-1.0	-51.26	336.29	2.52	-48.74
COC1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004751997	0	37	-1.0	-51.96	303.21	0.33	-51.63
CCOC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004751998	0	40	-1.0	-50.97	327.17	2.86	-48.11
CC(CF)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004751999	0	32	-1.0	-42.93	270.02	0.85	-42.08
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CN(C2CC2)N=C1	REAL250004752000	0	37	-1.0	-52.05	314.72	1.67	-50.38
O=C(CC1=CSC=N1)[N-]S(=O)(=O)N1CCCCC1	REAL250004752001	0	32	-1.0	-52.88	287.02	0.21	-52.67
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1COC(=O)N1	REAL250004752002	0	32	-1.0	-46.55	275.92	-3.36	-49.91
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752003	0	36	-1.0	-48.11	305.43	2.62	-45.49
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752003	1	37	0.0	-44.29	307.80	3.10	-41.19
CCOC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004752004	0	40	-1.0	-49.89	321.29	1.14	-48.75
COC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CCC1	REAL250004752005	0	40	-1.0	-50.29	322.55	2.38	-47.91
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004752006	0	35	-1.0	-48.38	290.02	0.19	-48.19
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004752007	0	37	-1.0	-49.15	297.93	2.68	-46.47
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC2(CC2)C1	REAL250004752008	0	37	-1.0	-49.38	302.14	2.75	-46.63
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752009	0	36	-1.0	-51.60	305.49	0.96	-50.64
CCOC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C(C)C	REAL250004752010	0	42	-1.0	-50.45	332.22	2.91	-47.54
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752011	0	39	-1.0	-45.57	308.83	-0.29	-45.86
CC1=NOC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752012	0	32	-1.0	-46.24	277.16	0.42	-45.82
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752013	0	35	-1.0	-46.03	299.13	1.14	-44.89
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004752014	0	37	-1.0	-49.31	315.89	2.67	-46.64
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752015	0	39	-1.0	-45.97	316.39	-0.80	-46.77
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1CCC(=O)O1	REAL250004752016	0	33	-1.0	-50.07	281.39	1.34	-48.73
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752017	0	35	-1.0	-46.72	294.30	-0.68	-47.40
O=C([N-]S(=O)(=O)N1CCCCC1)C12CC1CCCC2	REAL250004752018	0	40	-1.0	-51.86	313.00	3.17	-48.69
O=C([N-]S(=O)(=O)N1CCCCC1)C1(C(F)F)CCC1	REAL250004752019	0	36	-1.0	-53.45	299.29	2.36	-51.09
CCOC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752020	0	39	-1.0	-51.94	311.81	1.52	-50.42
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC(C2CC2)C1	REAL250004752021	0	40	-1.0	-49.92	323.01	3.56	-46.36
O=C([N-]S(=O)(=O)N1CCCCC1)C1(F)CCOCC1	REAL250004752022	0	37	-1.0	-47.09	301.73	0.16	-46.93
CC1C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1C1CC1	REAL250004752023	0	40	-1.0	-49.03	316.71	3.55	-45.48
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCCC12CC2	REAL250004752024	0	40	-1.0	-51.13	317.19	3.12	-48.01
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752025	0	39	-1.0	-46.01	315.22	1.81	-44.20
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CC=CN=N1	REAL250004752026	0	31	-1.0	-53.69	271.99	-0.54	-54.23
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752027	0	36	-1.0	-62.03	304.46	1.13	-60.90
CC1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C(C)O1	REAL250004752028	0	40	-1.0	-48.98	315.46	0.81	-48.17
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC2CC1C1CC12	REAL250004752029	0	41	-1.0	-53.31	313.71	3.42	-49.89
COCC=CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752030	0	34	-1.0	-50.70	290.45	-0.29	-50.99
N#CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=CO1	REAL250004752031	0	31	-1.0	-44.69	284.66	0.86	-43.83
CC1=CON=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752032	0	32	-1.0	-54.45	276.85	0.26	-54.19
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752033	0	40	-1.0	-50.70	323.11	3.55	-47.15
CN1N=NC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=N1	REAL250004752034	0	31	-1.0	-52.08	274.79	-1.97	-54.05
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CN=C(C2CC2)O1	REAL250004752035	0	36	-1.0	-50.83	311.51	-0.18	-51.01
CC1=NC=C(CC(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004752036	0	35	-1.0	-50.68	300.93	-1.35	-52.03
CC1=COC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004752037	0	33	-1.0	-52.42	285.44	1.04	-51.38
O=C(CC1CCNC1=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752038	0	37	-1.0	-62.90	301.81	-0.23	-63.13
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752039	0	36	-1.0	-49.11	299.39	-2.15	-51.26
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)NC=N1	REAL250004752040	0	33	-1.0	-50.11	279.80	0.42	-49.69
CCCC(CC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752041	0	41	-1.0	-47.76	319.83	3.37	-44.39
O=C([N-]S(=O)(=O)N1CCCCC1)C1C2(CC2)C12CC2	REAL250004752042	0	38	-1.0	-52.00	318.96	3.80	-48.20
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCC=CCC1	REAL250004752043	0	40	-1.0	-48.45	311.69	3.11	-45.34
CCN1C=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1C	REAL250004752044	0	40	-1.0	-58.26	327.04	3.35	-54.91
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CC(CC(=O)[N-]S(=O)(=O)N1CCCCC1)C(F)F	REAL250004752162	0	35	-1.0	-45.54	292.68	1.66	-43.88
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C(C)C=N1	REAL250004752163	0	38	-1.0	-48.56	313.67	1.96	-46.60
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=NC(C)=N1	REAL250004752164	0	37	-1.0	-51.07	315.47	0.91	-50.16
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=NS1	REAL250004752165	0	32	-1.0	-45.39	283.83	0.88	-44.51
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)N1CCCCC1	REAL250004752166	0	35	-1.0	-51.45	305.68	0.20	-51.25
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752167	0	36	-1.0	-49.95	310.92	0.73	-49.22
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=N1	REAL250004752168	0	34	-1.0	-66.30	305.72	0.70	-65.60
CCN1C=NC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=N1	REAL250004752169	0	35	-1.0	-62.26	300.83	1.59	-60.67
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752170	0	34	-1.0	-47.88	300.78	1.21	-46.67
CC(C)CC(F)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752171	0	38	-1.0	-46.47	308.42	2.12	-44.35
C=C(Cl)CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752172	0	33	-1.0	-45.80	294.84	1.92	-43.88
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752173	0	42	-1.0	-48.78	327.65	3.33	-45.45
O=C(CCCC1CCC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004752174	0	42	-1.0	-47.71	334.71	3.69	-44.02
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004752175	0	42	0.0	-41.94	318.41	2.59	-39.35
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004752175	1	42	0.0	-42.44	317.94	2.60	-39.84
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752176	0	42	-1.0	-46.08	325.86	3.05	-43.03
CCC(CC(=O)[N-]S(=O)(=O)N1CCCCC1)OC	REAL250004752177	0	39	-1.0	-48.89	312.10	1.34	-47.55
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752178	0	38	-1.0	-52.79	310.74	1.41	-51.38
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752179	0	39	-1.0	-50.46	315.41	2.85	-47.61
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N2CCCCC2)=N1	REAL250004752180	0	38	-1.0	-56.09	314.62	1.84	-54.25
CC12CC(C(=O)[N-]S(=O)(=O)N3CCCCC3)(C1)CO2	REAL250004752181	0	38	-1.0	-47.64	309.72	0.47	-47.17
O=C([N-]S(=O)(=O)N1CCCCC1)C12CC(C1)CO2	REAL250004752182	0	35	-1.0	-52.02	287.61	0.01	-52.01
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1CC=CCC1	REAL250004752183	0	37	-1.0	-48.64	297.52	2.49	-46.15
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004752184	0	35	-1.0	-48.22	294.12	1.21	-47.01
C#CCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCC1	REAL250004752185	0	41	-1.0	-51.12	323.87	3.96	-47.16
O=C([N-]S(=O)(=O)N1CCCCC1)C1(N2C=NC=N2)CC1	REAL250004752186	0	36	-1.0	-42.72	304.93	3.33	-39.39
CC(C)C1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004752187	0	42	-1.0	-50.73	330.95	3.29	-47.44
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004752188	0	34	-1.0	-46.80	293.15	1.06	-45.74
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752189	0	36	-1.0	-41.33	300.97	1.46	-39.87
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004752190	0	37	-1.0	-51.25	313.45	3.56	-47.69
CC12CC(C(=O)[N-]S(=O)(=O)N3CCCCC3)(C1)OC2	REAL250004752191	0	38	-1.0	-52.07	309.68	0.49	-51.58
CC1(F)CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004752192	0	36	-1.0	-49.09	296.50	2.00	-47.09
CCSCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752193	0	33	-1.0	-48.73	288.03	1.39	-47.34
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004752194	0	37	-1.0	-52.60	300.80	1.38	-51.22
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004752195	0	35	-1.0	-53.92	308.37	3.64	-50.28
O=C([N-]S(=O)(=O)N1CCCCC1)C12CCC(CO1)C2	REAL250004752196	0	38	-1.0	-52.80	303.84	0.58	-52.22
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC2(CC2F)C1	REAL250004752197	0	37	-1.0	-48.64	309.36	2.83	-45.81
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752198	0	37	-1.0	-45.87	309.39	2.26	-43.61
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004752199	0	40	-1.0	-48.98	314.92	3.27	-45.71
CC1=CCC(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004752200	0	40	-1.0	-48.69	318.07	3.12	-45.57
CC[C@H](CC(=O)[N-]S(=O)(=O)N1CCCCC1)C(C)C	REAL250004752201	0	44	-1.0	-48.28	331.72	3.05	-45.23
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)N1CCCCC1	REAL250004752202	0	37	-1.0	-49.44	297.28	2.77	-46.67
O=C(C=CC1CCCO1)[N-]S(=O)(=O)N1CCCCC1	REAL250004752203	0	38	-1.0	-51.64	313.67	0.92	-50.72
CCC=CC=CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752204	0	37	-1.0	-50.19	313.36	2.88	-47.31
O=C(CC1CC=CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004752205	0	37	-1.0	-48.92	299.09	2.60	-46.32
O=C(CCCCCF)[N-]S(=O)(=O)N1CCCCC1	REAL250004752206	0	38	-1.0	-48.54	314.59	2.53	-46.01
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC(=O)CO1	REAL250004752207	0	33	-1.0	-47.35	282.61	-0.29	-47.64
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752208	0	34	-1.0	-49.38	294.37	-0.54	-49.92
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752209	0	35	-1.0	-48.95	297.89	-0.63	-49.58
O=C([N-]S(=O)(=O)N1CCCCC1)[C@]12C[C@H]1[C@H](F)C2	REAL250004752210	0	34	-1.0	-52.92	288.60	2.14	-50.78
O=C([N-]S(=O)(=O)N1CCCCC1)C1=NC=C(F)C=N1	REAL250004752211	0	31	-1.0	-51.42	279.02	-0.18	-51.60
CC1=NN(CC(=O)[N-]S(=O)(=O)N2CCCCC2)N=N1	REAL250004752212	0	34	-1.0	-49.88	295.82	-0.91	-50.79
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004752213	0	40	-1.0	-48.56	317.04	3.45	-45.11
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752214	0	40	-1.0	-53.12	323.06	4.30	-48.82
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CCCOC1	REAL250004752215	0	35	-1.0	-49.91	288.19	0.28	-49.63
C=CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004752216	0	37	-1.0	-49.58	299.96	2.29	-47.29
O=C([N-]S(=O)(=O)N1CCCCC1)C12CCC(C1)OC2	REAL250004752217	0	38	-1.0	-48.19	303.55	0.46	-47.73
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)N3CCCCC3)C[C@H]12	REAL250004752218	0	37	-1.0	-51.71	301.68	2.66	-49.05
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004752219	0	36	-1.0	-48.90	308.49	1.82	-47.08
O=C([N-]S(=O)(=O)N1CCCCC1)C1COC(=O)O1	REAL250004752220	0	31	-1.0	-47.88	272.10	0.50	-47.38
CC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CCOC1	REAL250004752221	0	40	-1.0	-49.42	315.40	0.65	-48.77
CO[C@H](C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752222	0	33	-1.0	-50.13	276.43	0.15	-49.98
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004752223	0	37	-1.0	-49.65	296.77	2.59	-47.06
CC1=CC=NC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004752224	0	35	-1.0	-56.05	298.45	1.22	-54.83
CC1CCOC1CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752225	0	40	-1.0	-54.00	313.50	1.51	-52.49
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=NN1C	REAL250004752226	0	36	-1.0	-60.09	303.87	0.60	-59.49
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C2	REAL250004752227	0	41	-1.0	-49.23	332.15	3.75	-45.48
CCCOCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752228	0	42	-1.0	-48.79	342.03	1.67	-47.12
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CCCCC3)C[C@@H]12	REAL250004752229	0	38	-1.0	-54.95	315.88	1.02	-53.93
O=C([N-]S(=O)(=O)N1CCCCC1)C1=C(C2CC2)C=CO1	REAL250004752230	0	37	-1.0	-55.14	311.24	2.50	-52.64
CC1(CC(=O)[N-]S(=O)(=O)N2CCCCC2)CCCO1	REAL250004752231	0	40	-1.0	-49.10	310.77	1.82	-47.28
O=C([N-]S(=O)(=O)N1CCCCC1)C1C2C3CC1C(=O)C32	REAL250004752232	0	37	-1.0	-45.53	303.95	2.07	-43.46
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004752233	0	40	-1.0	-48.67	323.71	3.52	-45.15
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752234	0	44	-1.0	-48.57	339.07	3.28	-45.29
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1CC1(F)F	REAL250004752235	0	30	-1.0	-47.95	265.05	1.06	-46.89
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1CC1(F)F	REAL250004752236	0	30	-1.0	-47.51	265.52	1.05	-46.46
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CCCCC3)C[C@@H]12	REAL250004752237	0	37	-1.0	-52.31	302.97	2.70	-49.61
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1CCC(=O)O1	REAL250004752238	0	33	-1.0	-52.32	282.01	1.43	-50.89
O=C([N-]S(=O)(=O)N1CCCCC1)C(F)C1CCC1	REAL250004752239	0	36	-1.0	-47.61	295.30	2.13	-45.48
O=C([N-]S(=O)(=O)N1CCCCC1)C(F)C1CCOC1	REAL250004752240	0	37	-1.0	-44.75	301.41	0.18	-44.57
O=C([N-]S(=O)(=O)N1CCCCC1)C12CC(C1)OC2	REAL250004752241	0	35	-1.0	-47.42	287.88	-0.15	-47.57
C[C@H]1C(C(=O)[N-]S(=O)(=O)N2CCCCC2)[C@H]1C	REAL250004752242	0	36	-1.0	-48.47	283.65	2.06	-46.41
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752243	0	36	-1.0	-48.06	307.48	2.39	-45.67
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752244	0	37	-1.0	-50.72	295.74	0.01	-50.71
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CC=C2CCC2=C1	REAL250004752245	0	37	-1.0	-55.43	308.35	3.84	-51.59
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1C[C@@H]1C(F)F	REAL250004752246	0	33	-1.0	-54.57	277.17	1.77	-52.80
N#CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC(=O)C1	REAL250004752247	0	33	-1.0	-41.47	291.96	0.60	-40.87
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752248	0	39	-1.0	-49.11	319.52	2.13	-46.98
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004752249	0	38	-1.0	-51.27	310.08	1.80	-49.47
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=CCCC1	REAL250004752250	0	40	-1.0	-49.12	313.74	2.97	-46.15
O=C([N-]S(=O)(=O)N1CCCCC1)C1(C2CCC2)CC1	REAL250004752251	0	40	-1.0	-50.73	314.26	3.40	-47.33
CC(C)(F)CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752252	0	38	-1.0	-47.47	309.04	2.15	-45.32
O=C(CN1C=NC=N1)[N-]S(=O)(=O)N1CCCCC1	REAL250004752253	0	32	-1.0	-52.78	278.48	1.93	-50.85
COCC(C)(O)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752254	0	40	-1.0	-51.19	322.79	-1.44	-52.63
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004752255	0	42	0.0	-56.10	328.61	2.52	-53.58
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752256	0	38	-1.0	-48.57	307.34	1.90	-46.67
N#CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC2CC2C1	REAL250004752257	0	38	-1.0	-45.79	316.12	2.79	-43.00
C#CCOCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752258	0	32	-1.0	-51.94	283.87	0.95	-50.99
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004752259	0	32	-1.0	-51.29	276.43	2.02	-49.27
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1CC(=O)N1	REAL250004752260	0	31	-1.0	-46.86	267.94	-3.58	-50.44
O=C([N-]S(=O)(=O)N1CCCCC1)C1=COC(Cl)=C1	REAL250004752261	0	30	-1.0	-46.82	280.94	0.97	-45.85
O=C([N-]S(=O)(=O)N1CCCCC1)C1C2C3CC1CC32	REAL250004752262	0	38	-1.0	-51.36	302.32	3.07	-48.29
O=C(C=CC1CCC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004752263	0	37	-1.0	-50.13	305.50	2.78	-47.35
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=CN1C	REAL250004752264	0	37	-1.0	-59.53	309.47	2.44	-57.09
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004752265	0	32	-1.0	-49.91	279.80	-2.19	-52.10
CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1C(F)(F)F	REAL250004752266	0	25	-1.0	-44.41	251.21	2.15	-42.26
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004752267	0	34	-1.0	-50.95	313.57	3.55	-47.40
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C(C)=O)C=C1	REAL250004752268	0	30	-1.0	-48.91	282.74	1.98	-46.93
COC(=O)C1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C)C=C1	REAL250004752269	0	36	-1.0	-49.53	323.60	3.42	-46.11
CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C(=O)OC)C=C1	REAL250004752270	0	36	-1.0	-49.31	324.55	3.52	-45.79
CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C(=O)OC)C=C1	REAL250004752271	0	33	-1.0	-49.02	303.05	2.76	-46.26
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=C1C	REAL250004752272	0	32	-1.0	-53.72	294.52	1.18	-52.54
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1C	REAL250004752273	0	32	-1.0	-50.84	285.00	1.68	-49.16
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=C1C	REAL250004752274	0	37	-1.0	-48.95	312.70	2.26	-46.69
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752275	0	40	-1.0	-49.11	338.97	3.22	-45.89
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=C1C	REAL250004752276	0	32	-1.0	-53.68	294.84	1.17	-52.51
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1C	REAL250004752277	0	35	-1.0	-50.76	301.21	2.18	-48.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=C1C	REAL250004752278	0	38	-1.0	-50.80	317.53	2.77	-48.03
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=C1C	REAL250004752279	0	40	-1.0	-47.95	327.67	2.78	-45.17
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752280	0	35	-1.0	-51.61	309.06	1.24	-50.37
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C=C1C	REAL250004752281	0	35	-1.0	-51.53	304.17	2.20	-49.33
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C=C1C	REAL250004752282	0	40	-1.0	-49.38	335.04	2.95	-46.43
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1C	REAL250004752283	0	35	-1.0	-51.35	306.38	2.35	-49.00
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752284	0	40	-1.0	-49.07	329.00	3.46	-45.61
COC1=CC=C(S(=O)(=O)[N-]C(=O)CSC)C=C1C	REAL250004752285	0	32	-1.0	-50.04	297.54	1.32	-48.72
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752286	0	37	-1.0	-49.93	313.15	2.19	-47.74
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1C	REAL250004752287	0	37	-1.0	-50.24	314.91	2.09	-48.15
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1C	REAL250004752288	0	34	-1.0	-49.42	295.02	1.56	-47.86
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752289	0	37	-1.0	-49.22	317.47	2.44	-46.78
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752290	0	34	-1.0	-49.07	295.98	1.66	-47.41
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1C	REAL250004752291	0	35	-1.0	-49.67	305.40	2.43	-47.24
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=C1C	REAL250004752292	0	35	-1.0	-51.85	307.42	0.98	-50.87
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=C1C	REAL250004752293	0	35	-1.0	-51.85	307.42	0.98	-50.87
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752294	0	40	-1.0	-51.09	329.13	2.57	-48.52
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752295	0	38	-1.0	-52.52	325.49	3.08	-49.44
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=C1C	REAL250004752296	0	31	-1.0	-55.00	289.35	-2.31	-57.31
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752297	0	36	-1.0	-51.79	321.96	1.81	-49.98
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752298	0	35	-1.0	-48.84	308.79	2.22	-46.62
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=C1C	REAL250004752299	0	38	-1.0	-49.28	327.59	3.22	-46.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C=C1C	REAL250004752300	0	40	-1.0	-49.42	329.05	2.75	-46.67
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752301	0	40	-1.0	-50.08	334.64	2.95	-47.13
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1C	REAL250004752302	0	36	-1.0	-49.84	309.96	2.68	-47.16
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=C1C	REAL250004752303	0	38	-1.0	-50.07	322.38	2.96	-47.11
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752304	0	35	-1.0	-51.57	309.16	2.26	-49.31
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)C(C)=C2)CC1	REAL250004752305	0	38	-1.0	-52.64	327.52	2.87	-49.77
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=C1C	REAL250004752306	0	34	-1.0	-51.77	302.24	0.76	-51.01
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=C1C	REAL250004752307	0	38	-1.0	-50.54	324.33	2.99	-47.55
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=C1C	REAL250004752308	0	38	-1.0	-51.80	319.85	2.70	-49.10
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752309	0	38	-1.0	-49.19	330.28	3.00	-46.19
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1C	REAL250004752310	0	36	-1.0	-53.39	312.52	2.78	-50.61
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1C	REAL250004752311	0	36	-1.0	-53.18	313.65	2.89	-50.29
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752312	0	35	-1.0	-52.70	304.91	2.26	-50.44
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=C1C	REAL250004752313	0	38	-1.0	-50.71	320.93	2.78	-47.93
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1C	REAL250004752314	0	35	-1.0	-51.48	304.67	2.35	-49.13
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=C1C	REAL250004752315	0	38	-1.0	-50.84	321.58	2.89	-47.95
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=C1C	REAL250004752316	0	38	-1.0	-50.85	321.59	2.89	-47.96
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=C1C	REAL250004752317	0	36	-1.0	-46.99	311.62	0.01	-46.98
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752318	0	36	-1.0	-50.68	323.25	2.96	-47.72
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=C1C	REAL250004752319	0	38	-1.0	-49.53	325.40	2.93	-46.60
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752320	0	40	-1.0	-49.12	330.93	2.93	-46.19
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004752321	0	35	-1.0	-51.35	306.38	2.35	-49.00
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1C	REAL250004752322	0	35	-1.0	-51.35	306.36	2.35	-49.00
CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752323	0	31	-1.0	-48.77	274.48	0.89	-47.88
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752324	0	38	-1.0	-53.03	325.89	2.95	-50.08
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752325	0	38	-1.0	-51.51	327.76	3.11	-48.40
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752326	0	38	-1.0	-51.20	325.64	2.96	-48.24
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752327	0	38	-1.0	-49.91	323.67	2.48	-47.43
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752328	0	38	-1.0	-50.88	322.29	3.12	-47.76
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=C1C	REAL250004752329	0	35	-1.0	-52.68	316.84	2.17	-50.51
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=C1C	REAL250004752330	0	38	-1.0	-49.92	326.78	3.11	-46.81
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1C	REAL250004752331	0	36	-1.0	-51.91	317.43	3.14	-48.77
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1C	REAL250004752332	0	32	-1.0	-49.16	291.66	1.72	-47.44
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(OC)CC2)C=C1C	REAL250004752333	0	36	-1.0	-49.94	315.33	0.85	-49.09
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752334	0	38	-1.0	-51.35	330.66	3.04	-48.31
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=C1C	REAL250004752335	0	34	-1.0	-44.73	301.01	1.67	-43.06
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752336	0	36	-1.0	-52.37	321.42	0.54	-51.83
COC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=C1C	REAL250004752337	0	36	-1.0	-52.44	319.42	2.02	-50.42
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=C1C	REAL250004752338	0	33	-1.0	-45.56	305.98	2.10	-43.46
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=C1C	REAL250004752339	0	33	-1.0	-57.94	301.96	1.97	-55.97
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752340	0	38	-1.0	-48.94	330.40	2.88	-46.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)C=C1C	REAL250004752341	0	36	-1.0	-53.17	319.36	3.21	-49.96
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752342	0	34	-1.0	-48.09	302.44	1.70	-46.39
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=C1C	REAL250004752343	0	32	-1.0	-46.36	291.77	1.77	-44.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1C	REAL250004752344	0	36	-1.0	-51.81	320.02	3.07	-48.74
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004752345	0	35	-1.0	-51.35	306.38	2.35	-49.00
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)C=C1C	REAL250004752346	0	35	-1.0	-51.88	307.41	0.98	-50.90
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=C1C	REAL250004752347	0	38	-1.0	-49.71	317.08	3.49	-46.22
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752348	0	34	-1.0	-53.55	314.84	1.77	-51.78
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1	REAL250004752349	0	34	-1.0	-52.64	307.87	2.84	-49.80
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=C1C	REAL250004752350	0	33	-1.0	-48.52	298.93	-2.75	-51.27
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1F)C1CC1	REAL250004752351	0	25	-1.0	-48.49	257.64	2.22	-46.27
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752352	0	30	-1.0	-46.51	285.36	2.80	-43.71
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1F)C1CCC1	REAL250004752353	0	28	-1.0	-48.38	273.89	2.72	-45.66
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752354	0	28	-1.0	-49.18	281.71	1.78	-47.40
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752355	0	28	-1.0	-49.29	276.61	2.74	-46.55
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752356	0	28	-1.0	-49.07	279.02	2.89	-46.18
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752357	0	25	-1.0	-47.75	270.20	1.86	-45.89
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752358	0	30	-1.0	-47.43	285.80	2.73	-44.70
CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752359	0	21	-1.0	-46.07	226.82	0.62	-45.45
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752360	0	30	-1.0	-47.71	287.56	2.63	-45.08
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752361	0	27	-1.0	-47.02	267.68	2.09	-44.93
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752362	0	30	-1.0	-46.85	290.13	2.98	-43.87
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752363	0	27	-1.0	-46.80	268.63	2.20	-44.60
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752364	0	28	-1.0	-47.34	278.07	2.97	-44.37
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752365	0	28	-1.0	-49.52	280.08	1.51	-48.01
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752366	0	28	-1.0	-49.52	280.08	1.51	-48.01
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752367	0	28	-1.0	-46.33	281.44	2.76	-43.57
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752368	0	28	-1.0	-49.10	281.81	2.80	-46.30
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752369	0	28	-1.0	-50.28	277.56	2.80	-47.48
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2F)CC1	REAL250004752370	0	28	-1.0	-48.97	277.35	2.89	-46.08
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752371	0	28	-1.0	-49.04	279.01	2.89	-46.15
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752372	0	28	-1.0	-49.09	279.03	2.89	-46.20
CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752373	0	24	-1.0	-46.27	247.13	1.43	-44.84
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1F)C1(F)CC1	REAL250004752374	0	25	-1.0	-47.11	264.31	2.26	-44.85
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752375	0	27	-1.0	-42.39	273.47	2.21	-40.18
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752376	0	27	-1.0	-46.12	275.10	2.24	-43.88
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=C1F)C1CC1F	REAL250004752377	0	25	-1.0	-52.33	263.86	2.27	-50.06
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752378	0	28	-1.0	-49.04	279.01	2.89	-46.15
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004752379	0	28	-1.0	-49.53	280.08	1.51	-48.02
CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL250004752380	0	23	-1.0	-58.30	238.28	2.30	-56.00
CCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC=C1[N+](=O)[O-]	REAL250004752381	0	26	-1.0	-58.36	258.59	3.11	-55.25
NC(=O)NCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004752382	0	34	-1.0	-53.68	310.54	-2.14	-55.82
CC(=O)[N-]S(=O)(=O)C1=CC=C(CNC(N)=O)C=C1	REAL250004752383	0	30	-1.0	-51.55	279.71	-3.75	-55.30
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CNC(N)=O)C=C1	REAL250004752384	0	36	-1.0	-52.29	320.56	-2.27	-54.56
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(CNC(N)=O)C=C1	REAL250004752385	0	36	-1.0	-51.97	321.52	-2.17	-54.14
CCC(=O)[N-]S(=O)(=O)C1=CC=C(CNC(N)=O)C=C1	REAL250004752386	0	33	-1.0	-51.73	300.02	-2.93	-54.66
COC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004752387	0	31	-1.0	-54.81	290.21	2.30	-52.51
COC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C)=C1	REAL250004752388	0	36	-1.0	-52.87	317.91	2.87	-50.00
COC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004752389	0	34	-1.0	-54.70	306.40	2.79	-51.91
COC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C=C(C)C)=C1	REAL250004752390	0	34	-1.0	-55.54	309.18	2.82	-52.72
COC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004752391	0	34	-1.0	-55.37	311.58	2.96	-52.41
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)OC)=C1	REAL250004752392	0	36	-1.0	-53.83	318.37	2.81	-51.02
COC(=O)C1=CC=CC(S(=O)(=O)[N-]C(C)=O)=C1	REAL250004752393	0	27	-1.0	-52.35	259.40	0.69	-51.66
COC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004752394	0	36	-1.0	-54.14	320.12	2.70	-51.44
COC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004752395	0	33	-1.0	-53.35	300.25	2.17	-51.18
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)OC)=C1	REAL250004752396	0	36	-1.0	-53.10	322.68	3.05	-50.05
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)OC)=C1	REAL250004752397	0	33	-1.0	-53.07	301.19	2.27	-50.80
COC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004752398	0	34	-1.0	-53.65	310.63	3.04	-50.61
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)OC)=C1	REAL250004752399	0	34	-1.0	-52.64	314.00	2.83	-49.81
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)OC)=C1	REAL250004752400	0	34	-1.0	-55.45	314.36	2.87	-52.58
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)OC)=C1	REAL250004752401	0	34	-1.0	-56.62	310.12	2.88	-53.74
COC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004752402	0	34	-1.0	-55.39	309.90	2.96	-52.43
COC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004752403	0	34	-1.0	-55.35	311.61	2.96	-52.39
COC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004752404	0	34	-1.0	-55.37	311.59	2.96	-52.41
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)OC)=C1	REAL250004752405	0	30	-1.0	-52.74	279.69	1.50	-51.24
COC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004752406	0	34	-1.0	-55.35	311.61	2.96	-52.39
CCCCCCOCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752407	0	39	-1.0	-50.89	328.96	3.21	-47.68
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)S1	REAL250004752408	0	28	-1.0	-50.12	274.71	-1.91	-52.03
CCC1=NOC2=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C12	REAL250004752409	0	34	-1.0	-44.19	305.68	0.46	-43.73
CCC(OC1=CC=CC=C1C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752410	0	40	-1.0	-53.72	330.11	4.53	-49.19
CCC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752411	0	39	-1.0	-48.55	332.69	5.07	-43.48
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004752412	0	24	-1.0	-47.45	245.50	0.75	-46.70
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(S(C)=O)C=C1	REAL250004752413	0	32	-1.0	-60.13	297.96	0.89	-59.24
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCCOC2=C1	REAL250004752414	0	36	-1.0	-53.45	308.80	2.20	-51.25
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)OC2=CC=C(F)C=C21	REAL250004752415	0	33	-1.0	-49.56	299.76	3.24	-46.32
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)OC2=C(F)C=CC=C12	REAL250004752416	0	33	-1.0	-55.38	299.70	3.23	-52.15
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004752417	0	31	-1.0	-54.75	281.78	1.22	-53.53
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=N2)C=C1	REAL250004752418	0	34	-1.0	-54.44	304.30	3.46	-50.98
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004752419	0	30	-1.0	-47.40	279.53	2.60	-44.80
CC1=CSC(=O)N1CCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752420	0	33	-1.0	-51.87	302.00	1.37	-50.50
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004752421	0	27	-1.0	-46.60	258.46	2.41	-44.19
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)COC2=C1	REAL250004752422	0	33	-1.0	-52.05	296.43	-0.46	-52.51
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCC(=O)NC2=C1	REAL250004752423	0	33	-1.0	-51.36	296.73	-0.52	-51.88
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1F	REAL250004752424	0	31	-1.0	-51.92	281.64	1.63	-50.29
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752425	0	30	-1.0	-53.47	277.05	2.55	-50.92
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(C)C)O1	REAL250004752426	0	31	-1.0	-52.62	282.63	2.38	-50.24
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004752427	0	33	-1.0	-60.60	294.98	-1.64	-62.24
CC1=CC(C)=C(OCC(=O)[N-]S(=O)(=O)C(C)C)C(C)=C1	REAL250004752428	0	40	-1.0	-53.42	340.28	4.78	-48.64
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004752429	0	28	-1.0	-51.54	266.86	2.62	-48.92
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004752430	0	30	-1.0	-48.20	274.81	2.89	-45.31
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004752431	0	30	-1.0	-49.92	282.06	3.30	-46.62
CCC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752432	0	37	-1.0	-52.66	319.96	4.10	-48.56
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OCCOC2=C1	REAL250004752433	0	36	-1.0	-52.13	312.66	2.03	-50.10
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752434	0	34	-1.0	-52.24	298.47	3.34	-48.90
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004752435	0	27	-1.0	-45.51	258.84	2.38	-43.13
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752436	0	34	-1.0	-53.55	296.47	2.22	-51.33
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1[N+](=O)[O-]	REAL250004752437	0	32	-1.0	-54.02	289.92	3.47	-50.55
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752438	0	37	-1.0	-48.66	319.05	2.97	-45.69
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004752439	0	34	-1.0	-62.72	299.90	3.88	-58.84
CC(C)S(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004752440	0	29	-1.0	-55.88	272.28	0.19	-55.69
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C(C)S1	REAL250004752441	0	30	-1.0	-52.30	276.94	2.69	-49.61
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752442	0	37	-1.0	-51.63	320.96	4.82	-46.81
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752443	0	33	-1.0	-49.79	289.81	3.50	-46.29
COC1=CC=C(C)C=C1C=CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752444	0	38	-1.0	-57.00	328.08	3.37	-53.63
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=C1F	REAL250004752445	0	34	-1.0	-49.63	304.13	2.20	-47.43
CC1=CC=CC(OC(C)C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752446	0	37	-1.0	-53.66	316.35	3.88	-49.78
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004752447	0	32	-1.0	-53.43	294.17	2.43	-51.00
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1F	REAL250004752448	0	30	-1.0	-50.04	272.47	2.99	-47.05
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=C2)=NN1	REAL250004752449	0	34	-1.0	-48.31	306.57	2.15	-46.16
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=C1C	REAL250004752450	0	34	-1.0	-53.48	295.55	2.28	-51.20
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1F	REAL250004752451	0	27	-1.0	-52.74	267.30	2.81	-49.93
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752452	0	39	-1.0	-53.09	331.91	5.24	-47.85
CC(C)S(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004752453	0	32	-1.0	-54.40	293.31	0.57	-53.83
CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)C2=CC=CC=C21	REAL250004752454	0	37	-1.0	-62.44	322.14	4.75	-57.69
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004752455	0	30	-1.0	-47.86	273.13	-1.03	-48.89
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752456	0	33	-1.0	-50.39	295.01	2.68	-47.71
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C2CC2C)O1	REAL250004752457	0	38	-1.0	-53.00	330.83	4.52	-48.48
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004752458	0	27	-1.0	-53.08	258.31	2.76	-50.32
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC2=CC=CC=C21	REAL250004752459	0	36	-1.0	-52.98	310.84	4.99	-47.99
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004752460	0	27	-1.0	-48.00	262.50	2.80	-45.20
CC(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CS1	REAL250004752461	0	32	-1.0	-49.04	300.91	2.55	-46.49
CC(C)S(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004752462	0	32	-1.0	-57.78	287.88	2.54	-55.24
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004752463	0	39	-1.0	-52.99	321.88	4.60	-48.39
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004752464	0	29	-1.0	-44.05	273.95	2.95	-41.10
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C=C1	REAL250004752465	0	30	-1.0	-46.88	284.71	3.24	-43.64
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004752466	0	27	-1.0	-51.16	262.75	2.75	-48.41
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004752467	0	30	-1.0	-51.24	285.06	3.25	-47.99
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C([N+](=O)[O-])C=C1	REAL250004752468	0	33	-1.0	-47.88	306.25	4.05	-43.83
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752469	0	31	-1.0	-51.88	275.18	1.60	-50.28
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1Cl	REAL250004752470	0	27	-1.0	-47.24	275.27	3.23	-44.01
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(Cl)=C1	REAL250004752471	0	27	-1.0	-46.54	277.90	3.21	-43.33
CC(=O)NC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752472	0	34	-1.0	-60.33	301.77	1.20	-59.13
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004752473	0	33	-1.0	-48.75	289.79	3.63	-45.12
CC(C)S(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004752474	0	34	-1.0	-54.37	300.06	2.92	-51.45
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752475	0	36	-1.0	-52.99	306.17	4.16	-48.83
CC(C)S(=O)(=O)[N-]C(=O)CC12CC3CC(CC(C3)C1)C2	REAL250004752476	0	44	-1.0	-49.58	323.09	4.69	-44.89
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004752477	0	33	-1.0	-46.13	295.96	3.74	-42.39
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(F)=C1	REAL250004752478	0	31	-1.0	-55.94	279.72	1.64	-54.30
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004752479	0	30	-1.0	-53.79	283.96	3.62	-50.17
CC(C)C1=CC=C(OCC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752480	0	40	-1.0	-51.72	337.27	4.59	-47.13
CC(=O)NC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752481	0	37	-1.0	-55.01	324.78	1.70	-53.31
CC1=CC2=NC(C(=O)[N-]S(=O)(=O)C(C)C)=CN2C=C1	REAL250004752482	0	33	-1.0	-61.08	296.03	3.22	-57.86
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL250004752483	0	35	-1.0	-50.57	306.75	5.03	-45.54
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752484	0	34	-1.0	-55.64	301.09	1.96	-53.68
CC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2S1	REAL250004752485	0	32	-1.0	-51.15	291.10	3.71	-47.44
CC1=CC=C2CC(C(=O)[N-]S(=O)(=O)C(C)C)SC2=C1	REAL250004752486	0	35	-1.0	-51.00	312.80	4.34	-46.66
CC1=NN2C(=C1)N=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C2C	REAL250004752487	0	35	-1.0	-46.75	310.65	2.05	-44.70
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004752488	0	28	-1.0	-50.31	269.37	1.10	-49.21
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004752489	0	35	-1.0	-51.79	305.77	1.44	-50.35
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004752490	0	28	-1.0	-51.09	266.91	2.66	-48.43
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)C(C)C)C1(C)C	REAL250004752491	0	40	-1.0	-50.96	323.04	4.20	-46.76
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752492	0	37	-1.0	-50.23	319.30	2.93	-47.30
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752493	0	36	-1.0	-48.98	311.21	4.30	-44.68
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752494	0	31	-1.0	-56.07	275.51	1.54	-54.53
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752495	0	34	-1.0	-49.47	297.66	2.17	-47.30
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004752496	0	30	-1.0	-51.67	272.05	0.92	-50.75
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004752497	0	28	-1.0	-47.36	266.83	2.64	-44.72
CC(C)S(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1Cl	REAL250004752498	0	30	-1.0	-51.75	287.51	3.32	-48.43
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1Cl	REAL250004752499	0	27	-1.0	-48.61	275.28	3.23	-45.38
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC(Cl)=C1	REAL250004752500	0	27	-1.0	-45.85	279.48	3.25	-42.60
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC(OC)=C1	REAL250004752501	0	35	-1.0	-55.60	304.96	0.85	-54.75
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752502	0	33	-1.0	-52.81	283.21	3.57	-49.24
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC(C)=C1	REAL250004752503	0	33	-1.0	-54.99	288.83	3.56	-51.43
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1	REAL250004752504	0	30	-1.0	-46.25	285.13	3.35	-42.90
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752505	0	34	-1.0	-52.00	297.29	2.49	-49.51
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004752506	0	30	-1.0	-46.44	274.56	2.94	-43.50
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=C1[N+](=O)[O-]	REAL250004752507	0	32	-1.0	-44.43	289.92	3.47	-40.96
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004752508	0	27	-1.0	-51.03	256.72	2.41	-48.62
COC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752509	0	37	-1.0	-52.85	318.12	2.99	-49.86
CC(=O)C1=CC=CC(OCC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752510	0	36	-1.0	-61.16	318.34	3.07	-58.09
CC(C)C1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752511	0	40	-1.0	-53.65	335.68	4.63	-49.02
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=C1C	REAL250004752512	0	36	-1.0	-50.78	306.82	4.03	-46.75
CC1=CC=CC(C)=C1OCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752513	0	37	-1.0	-53.59	318.83	4.13	-49.46
CC(C)S(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CO1	REAL250004752514	0	34	-1.0	-54.67	308.86	-0.67	-55.34
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004752515	0	30	-1.0	-55.86	279.99	3.52	-52.34
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C#N	REAL250004752516	0	32	-1.0	-58.89	296.90	3.60	-55.29
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(C)C)C(C)=C1	REAL250004752517	0	39	-1.0	-48.89	326.30	4.82	-44.07
CC1=NN(C)C(C)=C1CCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752518	0	39	-1.0	-50.91	330.41	2.40	-48.51
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752519	0	36	-1.0	-53.35	310.04	1.66	-51.69
CC(C)S(=O)(=O)[N-]C(=O)CNC(=O)NC1=CC=CC=C1	REAL250004752520	0	36	-1.0	-47.29	317.24	-0.08	-47.37
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCCC2=C1	REAL250004752521	0	36	-1.0	-52.13	314.21	3.21	-48.92
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC2=CC=CC=C2O1	REAL250004752522	0	34	-1.0	-52.40	308.30	3.96	-48.44
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752523	0	36	-1.0	-48.83	313.35	1.89	-46.94
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1Cl	REAL250004752524	0	33	-1.0	-50.22	302.23	4.04	-46.18
CC1=NN(C)C2=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C12	REAL250004752525	0	35	-1.0	-48.89	312.46	1.98	-46.91
CC(C)S(=O)(=O)[N-]C(=O)CCCNC(=O)C(C)(C)C	REAL250004752526	0	42	-1.0	-49.44	349.42	1.01	-48.43
CC(C)S(=O)(=O)[N-]C(=O)C(C)NC(=O)C(C)(C)C	REAL250004752527	0	39	-1.0	-46.51	326.35	0.41	-46.10
CC(C)S(=O)(=O)[N-]C(=O)CCNC(=O)C(C)(C)C	REAL250004752528	0	39	-1.0	-54.89	327.92	0.21	-54.68
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)N=C1	REAL250004752529	0	29	-1.0	-43.81	280.44	1.53	-42.28
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250004752530	0	29	-1.0	-47.88	280.73	1.31	-46.57
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004752531	0	30	-1.0	-47.86	293.98	2.02	-45.84
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752532	0	33	-1.0	-47.03	291.79	0.69	-46.34
CSC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752533	0	34	-1.0	-52.74	302.21	3.88	-48.86
CC1=CC(C)=NC2=C(C(=O)[N-]S(=O)(=O)C(C)C)C=NN21	REAL250004752534	0	35	-1.0	-67.57	312.78	2.28	-65.29
CC(C)S(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004752535	0	29	-1.0	-65.87	269.73	1.08	-64.79
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1OC	REAL250004752536	0	35	-1.0	-53.29	304.39	1.51	-51.78
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752537	0	33	-1.0	-53.25	288.66	3.72	-49.53
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(Cl)=C1	REAL250004752538	0	31	-1.0	-50.15	294.81	3.90	-46.25
COC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752539	0	35	-1.0	-53.12	307.80	2.64	-50.48
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1[N+](=O)[O-]	REAL250004752540	0	33	-1.0	-62.41	301.33	3.83	-58.58
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C)=C1	REAL250004752541	0	33	-1.0	-52.52	283.45	3.54	-48.98
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004752542	0	30	-1.0	-52.55	273.58	2.90	-49.65
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752543	0	34	-1.0	-52.53	297.39	3.33	-49.20
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1=O	REAL250004752544	0	32	-1.0	-58.87	293.31	3.72	-55.15
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1C	REAL250004752545	0	33	-1.0	-55.09	284.40	3.45	-51.64
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CC=C1[N+](=O)[O-]	REAL250004752546	0	32	-1.0	-49.71	284.26	3.37	-46.34
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1[N+](=O)[O-]	REAL250004752547	0	32	-1.0	-58.57	288.83	3.20	-55.37
CC(C)S(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004752548	0	30	-1.0	-47.59	281.80	1.56	-46.03
CC(C)S(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1	REAL250004752549	0	34	-1.0	-53.18	294.93	3.22	-49.96
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752550	0	34	-1.0	-51.52	297.66	2.17	-49.35
CC(C)S(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004752551	0	39	-1.0	-48.31	310.33	3.85	-44.46
CC(C)S(=O)(=O)[N-]C(=O)CSC1=CC=C(F)C=C1	REAL250004752552	0	31	-1.0	-46.51	293.07	3.41	-43.10
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC2=C1CCCC2	REAL250004752553	0	34	-1.0	-54.43	296.56	3.74	-50.69
CC(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004752554	0	33	-1.0	-49.25	301.27	3.55	-45.70
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004752555	0	33	-1.0	-53.17	298.84	3.30	-49.87
CC1=CC=C(SCC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752556	0	34	-1.0	-49.54	308.08	4.02	-45.52
CC1=C(C)C2=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=C2N1	REAL250004752557	0	37	-1.0	-58.68	318.70	3.45	-55.23
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004752558	0	33	-1.0	-52.48	291.79	2.74	-49.74
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752559	0	33	-1.0	-53.53	297.60	3.28	-50.25
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004752560	0	29	-1.0	-50.34	270.87	0.64	-49.70
CC(C)S(=O)(=O)[N-]C(=O)COC1=CC=CC(Cl)=C1	REAL250004752561	0	31	-1.0	-51.03	293.80	3.18	-47.85
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(N(C)C)C=C1	REAL250004752562	0	39	-1.0	-54.06	329.31	3.78	-50.28
CC(C)S(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004752563	0	33	-1.0	-58.80	295.14	0.28	-58.52
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004752564	0	29	-1.0	-49.62	281.75	1.78	-47.84
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004752565	0	27	-1.0	-51.36	267.05	2.86	-48.50
CC(C)S(=O)(=O)[N-]C(=O)C1CCCN(C(N)=O)C1	REAL250004752566	0	36	-1.0	-55.24	298.26	-1.38	-56.62
CC(C)S(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(C#N)C=C1	REAL250004752567	0	35	-1.0	-50.24	315.75	3.61	-46.63
CC(C)S(=O)(=O)[N-]C(=O)CCN1C=CC2=CC=CC=C21	REAL250004752568	0	37	-1.0	-47.34	322.36	4.86	-42.48
CC(C)S(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(F)C=C1	REAL250004752569	0	34	-1.0	-49.64	301.36	3.27	-46.37
CCCCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752570	0	40	-1.0	-51.38	340.03	4.11	-47.27
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004752571	0	32	-1.0	-45.38	296.62	3.50	-41.88
COC1=CC=C(OCC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752572	0	35	-1.0	-51.75	306.57	1.95	-49.80
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752573	0	34	-1.0	-52.20	295.62	3.91	-48.29
CCOC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752574	0	38	-1.0	-57.42	328.29	3.68	-53.74
CC(C)COC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752575	0	40	-1.0	-55.80	338.71	4.00	-51.80
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CNC2=CC=CC=C12	REAL250004752576	0	37	-1.0	-52.69	321.71	3.69	-49.00
CC1=CC=C(C(=O)CCC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752577	0	38	-1.0	-48.92	331.18	4.17	-44.75
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752578	0	34	-1.0	-52.78	298.73	3.29	-49.49
CC1=CC(OCC(=O)[N-]S(=O)(=O)C(C)C)=CC(C)=C1	REAL250004752579	0	37	-1.0	-53.04	319.89	3.99	-49.05
COC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752580	0	35	-1.0	-57.90	306.32	2.42	-55.48
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C(C)C)C=C1C	REAL250004752581	0	37	-1.0	-53.06	315.47	3.87	-49.19
CC1=CC=C(OCCC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752582	0	37	-1.0	-47.87	319.67	3.13	-44.74
CCC1=CC=C(OCC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752583	0	37	-1.0	-51.98	319.96	4.10	-47.88
CC(C)S(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C#N	REAL250004752584	0	32	-1.0	-59.77	297.29	3.06	-56.71
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752585	0	34	-1.0	-53.54	311.89	4.17	-49.37
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004752586	0	32	-1.0	-63.88	294.08	2.44	-61.44
CC(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004752587	0	31	-1.0	-48.94	283.48	2.72	-46.22
CCN1N=NC2=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=C21	REAL250004752588	0	35	-1.0	-54.65	311.76	1.57	-53.08
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004752589	0	24	-1.0	-46.98	254.22	1.79	-45.19
CC1=CC=C(OCCCC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752590	0	40	-1.0	-51.07	341.18	3.90	-47.17
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752591	0	34	-1.0	-51.99	299.74	4.00	-47.99
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C(C)N1C(C)C	REAL250004752592	0	40	-1.0	-58.83	322.15	3.90	-54.93
CC(=O)N1CCC(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004752593	0	37	-1.0	-54.65	305.64	1.26	-53.39
CC(C)S(=O)(=O)[N-]C(=O)CCCN1C(=O)CNC1=O	REAL250004752594	0	35	-1.0	-58.51	311.05	-1.40	-59.91
CC1=CC=CC2=NC(C(=O)[N-]S(=O)(=O)C(C)C)=CN21	REAL250004752595	0	33	-1.0	-61.78	295.09	3.11	-58.67
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752596	0	33	-1.0	-49.77	284.91	3.35	-46.42
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004752597	0	33	-1.0	-69.49	294.79	-1.62	-71.11
CC(C)S(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004752598	0	30	-1.0	-58.68	272.33	1.49	-57.19
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2CCCCC2=C1	REAL250004752599	0	40	-1.0	-50.90	331.10	5.32	-45.58
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004752600	0	34	-1.0	-55.17	291.33	4.19	-50.98
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752601	0	35	-1.0	-46.82	306.93	2.39	-44.43
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752602	0	34	-1.0	-53.46	300.83	2.02	-51.44
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004752603	0	31	-1.0	-54.72	280.51	-0.98	-55.70
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2CCCC2=C1	REAL250004752604	0	37	-1.0	-51.17	313.92	4.74	-46.43
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004752605	0	33	-1.0	-51.53	295.11	3.71	-47.82
CC(C)C1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752606	0	40	-1.0	-51.48	338.47	5.26	-46.22
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C(C)C)C(C)=C1	REAL250004752607	0	37	-1.0	-52.42	318.79	4.00	-48.42
CCCC1=C(C)SC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752608	0	36	-1.0	-53.38	319.35	4.00	-49.38
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=C(Cl)N1C	REAL250004752609	0	28	-1.0	-45.39	282.88	2.95	-42.44
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004752610	0	37	-1.0	-50.92	302.16	5.08	-45.84
CC(=O)NC1=NC(C(=O)[N-]S(=O)(=O)C(C)C)=CS1	REAL250004752611	0	30	-1.0	-57.13	288.41	-0.88	-58.01
CC(=O)[N-]C1=NC(C(=O)[N-]S(=O)(=O)C(C)C)=CS1	REAL250004752611	1	29	-2.0	-106.29	284.84	-1.95	-108.24
CC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752612	0	37	-1.0	-51.67	314.95	3.16	-48.51
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004752613	0	30	-1.0	-53.72	275.50	2.53	-51.19
CC(C)COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752614	0	40	-1.0	-51.36	338.90	3.98	-47.38
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004752615	0	37	-1.0	-54.87	308.73	4.73	-50.14
CC(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004752616	0	36	-1.0	-48.13	302.99	4.08	-44.05
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C=C1	REAL250004752617	0	31	-1.0	-52.63	284.93	1.88	-50.75
CC(C)S(=O)(=O)[N-]C(=O)COC1=CC=C2CCCC2=C1	REAL250004752618	0	38	-1.0	-53.28	322.87	4.53	-48.75
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)S1	REAL250004752619	0	34	-1.0	-53.56	300.57	3.83	-49.73
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004752620	0	31	-1.0	-53.73	282.85	3.23	-50.50
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)OC2=CC=CC=C21	REAL250004752621	0	33	-1.0	-54.44	293.26	3.17	-51.27
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752622	0	33	-1.0	-49.01	300.52	2.96	-46.05
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752623	0	37	-1.0	-49.29	319.51	3.09	-46.20
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752624	0	34	-1.0	-51.98	299.72	4.01	-47.97
CC(C)S(=O)(=O)[N-]C(=O)CCC1=NC2=CC=CC=C2O1	REAL250004752625	0	35	-1.0	-51.06	312.13	0.60	-50.46
CC(C)S(=O)(=O)[N-]C(=O)CN1CCCS1(=O)=O	REAL250004752626	0	32	-1.0	-61.41	290.75	-2.31	-63.72
CC(C)S(=O)(=O)[N-]C(=O)CC1=CN2C=CC=CC2=N1	REAL250004752627	0	33	-1.0	-64.10	294.26	3.47	-60.63
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004752628	0	31	-1.0	-64.37	280.28	-0.94	-65.31
CC(C)S(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004752629	0	34	-1.0	-49.22	286.85	0.42	-48.80
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752630	0	35	-1.0	-51.51	310.20	3.07	-48.44
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752631	0	35	-1.0	-60.23	308.10	4.14	-56.09
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004752632	0	30	-1.0	-47.04	270.84	1.02	-46.02
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752633	0	34	-1.0	-51.71	293.65	2.14	-49.57
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=NN1C	REAL250004752634	0	33	-1.0	-52.94	288.31	1.11	-51.83
CCCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=NN1C	REAL250004752635	0	36	-1.0	-53.37	309.55	1.94	-51.43
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)N(C)N=C1	REAL250004752636	0	30	-1.0	-49.29	279.16	0.70	-48.59
CCN1N=C(C(C)C)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752637	0	39	-1.0	-49.91	327.36	3.10	-46.81
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250004752638	0	34	-1.0	-59.80	305.64	3.27	-56.53
CC(C)S(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004752639	0	29	-1.0	-49.85	278.54	1.03	-48.82
CC1=C(C)C2=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C2N1	REAL250004752640	0	37	-1.0	-55.21	316.27	3.64	-51.57
CC(C)S(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004752641	0	37	-1.0	-51.66	304.86	2.73	-48.93
CC(C)S(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004752642	0	30	-1.0	-44.44	283.49	0.34	-44.10
CC(C)S(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004752643	0	38	-1.0	-49.39	320.99	0.33	-49.06
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752644	0	31	-1.0	-54.07	278.66	-0.11	-54.18
CC(=O)C1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752645	0	35	-1.0	-51.00	310.95	3.36	-47.64
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)C(C)C)C(=O)N1	REAL250004752646	0	35	-1.0	-62.02	307.21	0.07	-61.95
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)NC1=O	REAL250004752647	0	30	-1.0	-52.27	274.23	-1.38	-53.65
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)S1	REAL250004752648	0	30	-1.0	-45.30	297.07	3.34	-41.96
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)OC2=C1C(=O)CCC2	REAL250004752649	0	36	-1.0	-58.42	310.34	2.64	-55.78
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC(C(C)C)=N1	REAL250004752650	0	35	-1.0	-50.31	312.30	1.91	-48.40
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004752651	0	35	-1.0	-49.71	313.86	2.17	-47.54
CC(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004752652	0	33	-1.0	-56.11	284.43	2.13	-53.98
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004752653	0	27	-1.0	-42.42	262.72	1.51	-40.91
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004752654	0	31	-1.0	-49.27	280.98	0.99	-48.28
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004752655	0	36	-1.0	-47.68	309.17	1.05	-46.63
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2)N=N1	REAL250004752656	0	33	-1.0	-53.17	301.35	1.85	-51.32
CC(C)S(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004752657	0	31	-1.0	-66.90	285.37	2.78	-64.12
CC1=CC=C(C2=NNC(C(=O)[N-]S(=O)(=O)C(C)C)=C2)O1	REAL250004752658	0	34	-1.0	-49.38	311.85	1.06	-48.32
CC1=CC(C)=NN1C(C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752659	0	39	-1.0	-47.11	328.99	2.48	-44.63
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004752660	0	33	-1.0	-55.01	291.86	4.55	-50.46
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC(F)F)=C1	REAL250004752661	0	31	-1.0	-53.74	285.01	1.86	-51.88
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1Cl	REAL250004752662	0	27	-1.0	-51.05	273.73	3.17	-47.88
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1OC	REAL250004752663	0	35	-1.0	-57.92	304.16	2.44	-55.48
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(OC)=C1	REAL250004752664	0	35	-1.0	-57.57	302.72	1.96	-55.61
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752665	0	34	-1.0	-59.59	294.96	3.60	-55.99
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1C	REAL250004752666	0	33	-1.0	-53.03	278.65	3.45	-49.58
COC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752667	0	35	-1.0	-57.08	306.69	2.71	-54.37
CC1=CC2=CC=CC=C2N1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752668	0	37	-1.0	-52.35	320.64	4.75	-47.60
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004752669	0	31	-1.0	-58.37	288.29	3.40	-54.97
CC1=CC(C2(C(=O)[N-]S(=O)(=O)C(C)C)CC2)=CC(C)=C1	REAL250004752670	0	40	-1.0	-52.00	331.03	5.93	-46.07
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=NN1C(C)(C)C	REAL250004752671	0	39	-1.0	-61.35	321.32	2.19	-59.16
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004752672	0	37	-1.0	-51.30	305.76	4.90	-46.40
CC(C)S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004752673	0	35	-1.0	-47.72	299.29	2.65	-45.07
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004752674	0	33	-1.0	-57.82	287.48	4.45	-53.37
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(C(C)(C)C)CC1	REAL250004752675	0	45	-1.0	-49.75	332.59	4.22	-45.53
CCC(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004752676	0	36	-1.0	-50.49	304.89	4.02	-46.47
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=NN1C(C)(C)C	REAL250004752677	0	39	-1.0	-53.00	318.81	2.15	-50.85
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752678	0	34	-1.0	-51.14	301.63	-1.47	-52.61
CCOC(=O)NC(C(=O)[N-]S(=O)(=O)C(C)C)C(C)C	REAL250004752679	0	40	-1.0	-44.92	331.52	0.68	-44.24
CC(C)S(=O)(=O)[N-]C(=O)CCSC1=CC=CC=C1	REAL250004752680	0	34	-1.0	-47.85	308.59	4.09	-43.76
CC1=CC=CC(OCCCC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752681	0	40	-1.0	-51.22	340.93	3.94	-47.28
CC(C)S(=O)(=O)[N-]C(=O)C(C)NC(=O)C1=CC=CO1	REAL250004752682	0	34	-1.0	-49.13	307.53	-0.52	-49.65
CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752683	0	37	-1.0	-51.27	318.53	3.33	-47.94
COCCSCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752684	0	31	-1.0	-48.00	286.59	0.24	-47.76
CC(C)S(=O)(=O)[N-]C(=O)COC1=CC=CC(C#N)=C1	REAL250004752685	0	32	-1.0	-52.35	297.91	3.05	-49.30
CC(C)S(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004752686	0	42	-1.0	-48.50	331.83	4.62	-43.88
CCC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752687	0	37	-1.0	-53.71	310.08	3.82	-49.89
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1[N+](=O)[O-]	REAL250004752688	0	32	-1.0	-64.80	292.93	4.65	-60.15
COC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752689	0	31	-1.0	-55.22	290.07	3.15	-52.07
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752690	0	31	-1.0	-44.35	271.21	1.52	-42.83
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752691	0	34	-1.0	-46.15	295.40	2.07	-44.08
CC(C)S(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1	REAL250004752692	0	37	-1.0	-50.93	319.77	3.22	-47.71
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CCCC(C1)C2=O	REAL250004752693	0	39	-1.0	-50.75	307.35	2.91	-47.84
CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004752694	0	39	-1.0	-49.56	320.56	5.30	-44.26
CC(C)S(=O)(=O)[N-]C(=O)CCC(=O)N1CCOCC1	REAL250004752695	0	38	-1.0	-48.25	318.13	-0.21	-48.46
CC(=O)NCCCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752696	0	39	-1.0	-53.02	333.45	0.56	-52.46
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004752697	0	34	-1.0	-51.13	288.23	4.61	-46.52
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCCC1	REAL250004752698	0	40	-1.0	-53.97	323.01	5.27	-48.70
CC(C)S(=O)(=O)[N-]C(=O)CN1C=CC(=O)N(C)C1=O	REAL250004752699	0	33	-1.0	-52.72	295.88	0.90	-51.82
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)C=CO1	REAL250004752700	0	34	-1.0	-56.20	304.00	3.78	-52.42
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=C(C)O1	REAL250004752701	0	33	-1.0	-55.08	293.76	2.39	-52.69
CC(C)S(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004752702	0	30	-1.0	-51.55	279.66	2.79	-48.76
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004752703	0	30	-1.0	-43.04	275.18	3.51	-39.53
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)O1	REAL250004752704	0	31	-1.0	-53.73	283.77	0.06	-53.67
CC(=O)NC(C(=O)[N-]S(=O)(=O)C(C)C)C1CCCC1	REAL250004752705	0	40	-1.0	-57.51	325.87	1.28	-56.23
CCCCC1CCC(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004752706	0	45	-1.0	-49.39	352.64	5.17	-44.22
CC1=CC=C(OC(C)C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752707	0	37	-1.0	-53.10	316.11	3.93	-49.17
CC1=CC=C2C(CC(=O)[N-]S(=O)(=O)C(C)C)=COC2=C1	REAL250004752708	0	36	-1.0	-52.92	317.44	3.91	-49.01
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752709	0	31	-1.0	-55.63	281.49	3.24	-52.39
COC1=CC(CC(=O)[N-]S(=O)(=O)C(C)C)=CC=C1C	REAL250004752710	0	37	-1.0	-50.39	317.98	2.87	-47.52
CC(C)C1=CC=C(CCC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752711	0	42	-1.0	-48.39	350.03	5.56	-42.83
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)C=C1	REAL250004752712	0	33	-1.0	-46.02	306.53	4.15	-41.87
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1	REAL250004752713	0	34	-1.0	-47.10	310.40	4.07	-43.03
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(Cl)=C1	REAL250004752714	0	33	-1.0	-47.31	306.53	4.14	-43.17
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752715	0	30	-1.0	-48.85	268.21	2.97	-45.88
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004752716	0	32	-1.0	-52.55	281.91	2.09	-50.46
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004752717	0	31	-1.0	-47.63	279.01	0.63	-47.00
CC(CC(=O)[N-]S(=O)(=O)C(C)C)CC(C)(C)C	REAL250004752718	0	41	-1.0	-48.30	316.43	3.42	-44.88
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N1C=CC=N1	REAL250004752719	0	34	-1.0	-59.87	304.47	3.92	-55.95
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1SCC#N	REAL250004752720	0	32	-1.0	-58.11	302.31	3.84	-54.27
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C(C)N1C	REAL250004752721	0	34	-1.0	-58.89	290.41	2.70	-56.19
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)N=C1	REAL250004752722	0	33	-1.0	-52.24	303.26	1.74	-50.50
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CNC(N)=O)C=C1	REAL250004752723	0	36	-1.0	-55.36	320.89	-1.50	-56.86
COC1=CC=C(OC)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752724	0	35	-1.0	-59.32	302.55	1.97	-57.35
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004752725	0	30	-1.0	-47.75	280.03	2.72	-45.03
CC(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752726	0	39	-1.0	-53.12	326.95	4.97	-48.15
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752727	0	31	-1.0	-51.24	286.08	3.24	-48.00
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(F)F	REAL250004752728	0	31	-1.0	-55.66	283.11	2.91	-52.75
CC(C)OCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752729	0	40	-1.0	-53.59	342.96	3.74	-49.85
CC(C)S(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004752730	0	34	-1.0	-52.75	302.62	3.15	-49.60
CC(C)S(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004752731	0	37	-1.0	-53.61	323.10	3.81	-49.80
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CC=N2)O1	REAL250004752732	0	34	-1.0	-56.40	312.73	1.98	-54.42
CC(C)S(=O)(=O)[N-]C(=O)CNC(=O)CC(F)(F)F	REAL250004752733	0	30	-1.0	-45.36	284.52	-1.20	-46.56
CC(C)C1=CC=CC(OCC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752734	0	40	-1.0	-52.72	337.28	4.57	-48.15
CC(C)S(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1F	REAL250004752735	0	34	-1.0	-57.60	300.93	3.31	-54.29
CC(C)S(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(F)=C1	REAL250004752736	0	34	-1.0	-50.65	301.11	3.32	-47.33
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752737	0	33	-1.0	-46.36	287.66	-0.79	-47.15
CC(C)S(=O)(=O)[N-]C(=O)C(C)NC(=O)C1CCCC1	REAL250004752738	0	40	-1.0	-46.08	330.71	1.10	-44.98
CC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752739	0	30	-1.0	-50.86	288.00	0.85	-50.01
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004752740	0	35	-1.0	-50.61	304.05	2.70	-47.91
CC(C)S(=O)(=O)[N-]C(=O)C1CC(=O)NC2=CC=CC=C21	REAL250004752741	0	35	-1.0	-54.04	305.02	1.16	-52.88
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2NC1=O	REAL250004752742	0	33	-1.0	-61.48	295.74	1.63	-59.85
CC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=C1C	REAL250004752743	0	37	-1.0	-69.61	320.32	2.07	-67.54
CC(C)S(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O	REAL250004752744	0	31	-1.0	-44.90	282.76	-2.67	-47.57
COCCN1CC(C(=O)[N-]S(=O)(=O)C(C)C)CC1=O	REAL250004752745	0	38	-1.0	-48.27	325.88	-0.15	-48.42
CC(C)S(=O)(=O)[N-]C(=O)C1CC(=O)N(C(C)(C)C)C1	REAL250004752746	0	40	-1.0	-46.02	324.85	1.80	-44.22
CC(C)CN1CC(C(=O)[N-]S(=O)(=O)C(C)C)CC1=O	REAL250004752747	0	40	-1.0	-46.05	329.71	2.03	-44.02
CC(C)S(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004752748	0	37	-1.0	-49.97	321.50	0.54	-49.43
CCCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752749	0	37	-1.0	-55.75	318.85	3.27	-52.48
CCCCSCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752750	0	33	-1.0	-49.14	295.92	2.75	-46.39
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004752751	0	27	-1.0	-52.71	256.98	2.37	-50.34
CC(C)S(=O)(=O)[N-]C(=O)C1C2CC3CC(C2)CC1C3	REAL250004752752	0	41	-1.0	-52.14	304.75	3.95	-48.19
CC1=CC(OCC(=O)[N-]S(=O)(=O)C(C)C)=NO1	REAL250004752753	0	30	-1.0	-53.43	277.15	-0.44	-53.87
CON=CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752754	0	34	-1.0	-52.75	309.46	2.35	-50.40
COC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752755	0	31	-1.0	-55.23	279.75	2.71	-52.52
CC(C)S(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004752756	0	33	-1.0	-57.04	293.35	1.94	-55.10
CC1=CC=C(OCCC(=O)[N-]S(=O)(=O)C(C)C)C(C)=C1	REAL250004752757	0	40	-1.0	-48.26	339.76	3.87	-44.39
CC1=CC=CC(OCCC(=O)[N-]S(=O)(=O)C(C)C)=C1C	REAL250004752758	0	40	-1.0	-48.52	335.09	3.79	-44.73
CC1=CC=C(OCCC(=O)[N-]S(=O)(=O)C(C)C)C=C1C	REAL250004752759	0	40	-1.0	-48.47	336.42	3.71	-44.76
CC1=CC(OCCC(=O)[N-]S(=O)(=O)C(C)C)=CC(C)=C1	REAL250004752760	0	40	-1.0	-48.40	341.09	3.79	-44.61
CC1=CC=CC(C)=C1OCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752761	0	40	-1.0	-48.87	340.02	4.00	-44.87
CC(C)S(=O)(=O)[N-]C(=O)CCCN1C(=O)CCC1=O	REAL250004752762	0	36	-1.0	-58.66	316.39	1.12	-57.54
CC(C)S(=O)(=O)[N-]C(=O)C1=COC(Br)=C1	REAL250004752763	0	24	-1.0	-48.69	250.45	0.87	-47.82
CC(C)S(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004752764	0	35	-1.0	-56.12	304.87	-3.01	-59.13
CC(C)C1=NOC(CCC(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004752765	0	37	-1.0	-45.22	323.43	0.33	-44.89
CC(C)S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004752766	0	33	-1.0	-50.29	287.53	2.32	-47.97
CC(C)S(=O)(=O)[N-]C(=O)C(C)NC(=O)C1=COC=C1	REAL250004752767	0	34	-1.0	-48.37	306.69	-0.55	-48.92
CC(C)S(=O)(=O)[N-]C(=O)CSCC1=CC=CS1	REAL250004752768	0	31	-1.0	-50.21	302.80	3.33	-46.88
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752769	0	32	-1.0	-49.01	285.53	1.60	-47.41
CC(C)S(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004752770	0	36	-1.0	-45.73	305.54	-0.38	-46.11
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752771	0	32	-1.0	-48.34	288.61	1.75	-46.59
CCCCC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752772	0	42	-1.0	-49.22	354.04	5.87	-43.35
CC(C)S(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004752773	0	35	-1.0	-51.55	297.48	1.35	-50.20
CCSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752774	0	34	-1.0	-56.11	302.96	4.09	-52.02
CC(C)S(=O)(=O)[N-]C(=O)C(C)SC1=CC=CC=C1	REAL250004752775	0	34	-1.0	-51.54	310.71	4.07	-47.47
CC1=CC=CC=C1OCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752776	0	40	-1.0	-50.88	339.59	4.01	-46.87
CC(C)S(=O)(=O)[N-]C(=O)C1=C(N2C=CC=C2)N(C)N=C1	REAL250004752777	0	35	-1.0	-52.75	307.43	3.45	-49.30
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=C(F)C=C2)CCC1	REAL250004752778	0	37	-1.0	-48.59	312.40	4.97	-43.62
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CCC1	REAL250004752779	0	37	-1.0	-48.93	318.32	4.54	-44.39
CC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)C(C)C)CCC2)=C1	REAL250004752780	0	40	-1.0	-51.96	324.06	5.50	-46.46
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752781	0	35	-1.0	-48.79	308.84	2.38	-46.41
CCOC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752782	0	40	-1.0	-53.19	339.97	3.92	-49.27
CC(=O)NCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752783	0	37	-1.0	-54.79	328.19	1.27	-53.52
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=C2)=C1	REAL250004752784	0	35	-1.0	-54.91	306.88	5.02	-49.89
CCC(=O)NC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752785	0	37	-1.0	-69.28	322.42	1.96	-67.32
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004752786	0	30	-1.0	-70.66	272.67	1.03	-69.63
CC(C)S(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004752786	1	30	-1.0	-56.62	270.20	1.06	-55.56
CC(C)S(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004752787	0	24	-1.0	-44.79	251.66	1.69	-43.10
CC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C(=O)O1	REAL250004752788	0	34	-1.0	-55.88	302.63	3.80	-52.08
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)O1	REAL250004752789	0	31	-1.0	-53.62	294.83	2.23	-51.39
CC(C)S(=O)(=O)[N-]C(=O)C12CCC(=O)N1CCS2	REAL250004752790	0	33	-1.0	-50.74	296.11	0.77	-49.97
CC(C)S(=O)(=O)[N-]C(=O)C1CCCN1S(C)(=O)=O	REAL250004752791	0	35	-1.0	-69.29	308.21	-1.29	-70.58
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004752792	0	30	-1.0	-52.37	280.53	2.75	-49.62
COC1=CC=C(C)C=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752793	0	37	-1.0	-54.05	317.87	2.89	-51.16
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1C	REAL250004752794	0	37	-1.0	-58.78	311.90	3.62	-55.16
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1S(C)=O	REAL250004752795	0	32	-1.0	-73.87	289.63	1.96	-71.91
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752796	0	34	-1.0	-59.42	294.74	3.31	-56.11
CC(C)CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752797	0	42	-1.0	-49.09	349.35	5.55	-43.54
CC(C)S(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004752798	0	33	-1.0	-49.93	289.93	-1.53	-51.46
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004752799	0	29	-1.0	-63.17	269.99	3.74	-59.43
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004752800	0	29	-1.0	-53.03	273.97	2.94	-50.09
CCCCCCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752801	0	41	-1.0	-48.14	337.13	4.55	-43.59
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C([N+](=O)[O-])=C1	REAL250004752802	0	31	-1.0	-54.37	286.29	1.03	-53.34
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752803	0	31	-1.0	-59.08	273.10	2.68	-56.40
CCCCCCCCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752804	0	47	-1.0	-47.99	380.13	6.12	-41.87
CC(C)S(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)C1)C2	REAL250004752805	0	41	-1.0	-53.43	310.33	4.09	-49.34
CCCCCCCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752806	0	44	-1.0	-48.23	358.88	5.29	-42.94
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004752807	0	36	-1.0	-51.20	300.76	3.77	-47.43
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2C=C1	REAL250004752808	0	36	-1.0	-51.54	314.27	5.12	-46.42
CC(C)S(=O)(=O)[N-]C(=O)C(C)NC(=O)OC(C)(C)C	REAL250004752809	0	40	-1.0	-45.87	333.33	-0.15	-46.02
COC(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004752810	0	34	-1.0	-53.85	300.29	2.93	-50.92
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=C(F)C=CC=C1F	REAL250004752811	0	31	-1.0	-56.39	291.78	3.56	-52.83
COC1=C2OC(C(=O)[N-]S(=O)(=O)C(C)C)=CC2=CC=C1	REAL250004752812	0	34	-1.0	-56.78	304.77	1.85	-54.93
CC1=C(CC(=O)[N-]S(=O)(=O)C(C)C)C2=CC=CC=C2N1	REAL250004752813	0	37	-1.0	-54.69	319.75	3.39	-51.30
CC(C)S(=O)(=O)[N-]C(=O)CC1=CSC2=CC=CC=C12	REAL250004752814	0	33	-1.0	-51.03	304.75	4.18	-46.85
CC(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004752815	0	36	-1.0	-49.76	311.29	4.41	-45.35
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1C	REAL250004752816	0	39	-1.0	-49.69	326.73	2.84	-46.85
COC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752817	0	33	-1.0	-57.90	300.55	2.94	-54.96
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752818	0	33	-1.0	-47.40	289.12	0.45	-46.95
CC(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1	REAL250004752819	0	32	-1.0	-49.58	298.14	3.03	-46.55
CCC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752820	0	37	-1.0	-52.93	319.02	4.08	-48.85
CC1=CC=C(C)C(OCCC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752821	0	40	-1.0	-48.55	339.50	3.92	-44.63
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004752822	0	30	-1.0	-61.54	274.51	2.60	-58.94
COC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752823	0	35	-1.0	-54.60	306.56	1.96	-52.64
CCC1=NOC(CCCC(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004752824	0	37	-1.0	-52.01	324.35	0.62	-51.39
CC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004752825	0	36	-1.0	-48.02	315.12	0.80	-47.22
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=N1	REAL250004752826	0	30	-1.0	-50.85	273.13	-1.00	-51.85
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004752827	0	26	-1.0	-47.01	258.06	0.88	-46.13
CCC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004752828	0	40	-1.0	-55.46	326.11	2.01	-53.45
CC(C)S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004752829	0	29	-1.0	-62.96	269.56	-3.25	-66.21
CC(C)S(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004752830	0	29	-1.0	-58.03	279.07	1.95	-56.08
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004752831	0	30	-1.0	-58.72	271.38	1.49	-57.23
CC1=NN2C(=C1)N=C(C)C=C2C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752832	0	35	-1.0	-53.47	310.79	2.49	-50.98
CC(C)S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004752833	0	35	-1.0	-50.63	289.39	3.70	-46.93
CC(C)S(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004752834	0	30	-1.0	-44.83	287.86	1.31	-43.52
CC(=CC(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004752835	0	34	-1.0	-50.07	298.36	4.09	-45.98
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=NC=CN=C12	REAL250004752836	0	31	-1.0	-55.48	286.44	1.16	-54.32
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752837	0	34	-1.0	-55.98	297.36	2.47	-53.51
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004752838	0	33	-1.0	-50.40	292.37	1.46	-48.94
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)(F)F	REAL250004752839	0	30	-1.0	-54.69	284.56	0.90	-53.79
CC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004752840	0	23	-1.0	-50.43	246.11	-0.27	-50.70
CC(C)S(=O)(=O)[N-]C(=O)CNC(=O)CC(C)(C)C	REAL250004752841	0	39	-1.0	-44.52	320.30	0.26	-44.26
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OCOC2=C1	REAL250004752842	0	33	-1.0	-50.30	294.46	1.49	-48.81
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC=C1	REAL250004752843	0	33	-1.0	-52.19	293.56	3.12	-49.07
COC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752844	0	37	-1.0	-50.45	314.56	2.66	-47.79
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)S1	REAL250004752845	0	27	-1.0	-52.18	274.13	2.71	-49.47
CCCCSC(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752846	0	36	-1.0	-50.30	314.11	3.36	-46.94
CC(C)S(=O)(=O)[N-]C(=O)CCN1CCCS1(=O)=O	REAL250004752847	0	35	-1.0	-60.22	311.80	-1.80	-62.02
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN=CO2)C=C1	REAL250004752848	0	33	-1.0	-53.72	300.32	0.64	-53.08
CC(C)S(=O)(=O)[N-]C(=O)CCOCC1=CC=CC=C1	REAL250004752849	0	37	-1.0	-47.51	323.57	2.97	-44.54
CC(C)S(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004752850	0	34	-1.0	-51.79	301.57	4.31	-47.48
CCN1C(C(=O)[N-]S(=O)(=O)C(C)C)=CC2=CC=CC=C21	REAL250004752851	0	37	-1.0	-53.30	317.56	5.06	-48.24
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)C(C)C)=CC2=C1	REAL250004752852	0	33	-1.0	-53.32	296.89	3.20	-50.12
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1C	REAL250004752853	0	34	-1.0	-52.94	296.31	4.25	-48.69
CC(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(F)C=C1	REAL250004752854	0	36	-1.0	-45.87	309.65	4.10	-41.77
CCCC(=O)N1CCCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752855	0	40	-1.0	-64.34	330.82	3.02	-61.32
CC(C)S(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004752856	0	29	-1.0	-48.65	274.59	0.75	-47.90
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)S1	REAL250004752857	0	35	-1.0	-50.86	314.20	1.87	-48.99
CC(C)CCSCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752858	0	36	-1.0	-49.02	313.48	3.26	-45.76
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC#N	REAL250004752859	0	32	-1.0	-64.18	294.31	3.37	-60.81
CC(C)S(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(C#N)=C1	REAL250004752860	0	35	-1.0	-53.26	315.54	3.63	-49.63
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752861	0	36	-1.0	-52.16	304.54	2.29	-49.87
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2O1	REAL250004752862	0	33	-1.0	-53.87	296.28	3.36	-50.51
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004752863	0	30	-1.0	-49.16	280.50	2.74	-46.42
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OCC2CC2)C=C1	REAL250004752864	0	38	-1.0	-51.71	328.96	4.07	-47.64
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC=C1	REAL250004752865	0	30	-1.0	-51.41	274.59	2.52	-48.89
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CS1	REAL250004752866	0	28	-1.0	-61.03	273.03	-2.08	-63.11
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004752867	0	34	-1.0	-55.70	288.26	4.13	-51.57
CCOC(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004752868	0	37	-1.0	-54.00	322.34	3.85	-50.15
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752869	0	36	-1.0	-54.42	310.02	1.81	-52.61
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004752870	0	30	-1.0	-51.57	277.48	-0.20	-51.77
CCC1=NC(CC(=O)[N-]S(=O)(=O)C(C)C)=CS1	REAL250004752871	0	32	-1.0	-54.89	295.07	1.49	-53.40
CCOC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752872	0	40	-1.0	-48.74	340.91	3.90	-44.84
CC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)C(C)C)CC2)=C1	REAL250004752873	0	37	-1.0	-51.71	309.69	5.28	-46.43
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)OC2=C(C)C=CC=C12	REAL250004752874	0	36	-1.0	-54.92	314.73	3.83	-51.09
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC(F)=CC=C1F	REAL250004752875	0	33	-1.0	-48.85	301.66	3.72	-45.13
CC1=C(C)N(CC(=O)[N-]S(=O)(=O)C(C)C)C(=O)S1	REAL250004752876	0	33	-1.0	-55.25	300.42	1.59	-53.66
CC(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004752877	0	39	-1.0	-49.23	305.22	3.54	-45.69
COCC1=NC(C(=O)[N-]S(=O)(=O)C(C)C)=CS1	REAL250004752878	0	30	-1.0	-56.20	287.34	-1.19	-57.39
CC(C)S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004752879	0	37	-1.0	-47.74	306.58	4.11	-43.63
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004752880	0	29	-1.0	-50.61	275.35	0.81	-49.80
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC([N+](=O)[O-])=C1	REAL250004752881	0	32	-1.0	-47.97	295.37	3.61	-44.36
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(=O)N1	REAL250004752882	0	30	-1.0	-66.00	269.97	0.12	-65.88
COCCOCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752883	0	34	-1.0	-48.34	297.54	-0.86	-49.20
COC(=O)NC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752884	0	40	-1.0	-45.11	327.00	-0.47	-45.58
CC(C)S(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004752885	0	37	-1.0	-53.61	323.10	3.81	-49.80
CC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004752886	0	39	-1.0	-46.65	313.55	4.34	-42.31
CC(C)S(=O)(=O)[N-]C(=O)[C@@H](C)NC(=O)OC(C)(C)C	REAL250004752887	0	40	-1.0	-45.80	333.08	-0.11	-45.91
CC(C)S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC(C)(C)C	REAL250004752888	0	40	-1.0	-45.88	333.33	-0.15	-46.03
CC(=CC(=O)[N-]S(=O)(=O)C(C)C)C1=CC=C(F)C=C1	REAL250004752889	0	34	-1.0	-47.21	304.51	4.20	-43.01
CCCCOC(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752890	0	36	-1.0	-51.64	305.93	2.38	-49.26
CC(C)S(=O)(=O)[N-]C(=O)C(C)OCC1CCCCO1	REAL250004752891	0	41	-1.0	-56.68	338.15	2.11	-54.57
CC(C)CCOCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752892	0	36	-1.0	-50.84	303.28	2.20	-48.64
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752893	0	39	-1.0	-51.70	323.50	2.90	-48.80
CC(C)OC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752894	0	40	-1.0	-49.92	337.43	3.72	-46.20
CC(C)S(=O)(=O)[N-]C(=O)COCCC1=CC=CC=C1	REAL250004752895	0	37	-1.0	-51.38	324.12	3.93	-47.45
CC(C)S(=O)(=O)[N-]C(=O)C(C)OCC1CCCO1	REAL250004752896	0	38	-1.0	-58.19	320.27	1.25	-56.94
CC(C)CC1=NC(C(=O)[N-]S(=O)(=O)C(C)C)=CS1	REAL250004752897	0	35	-1.0	-55.29	313.14	1.81	-53.48
CC1=CC=C(CCCCC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752898	0	42	-1.0	-49.03	353.95	5.91	-43.12
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004752899	0	30	-1.0	-55.88	283.28	1.34	-54.54
CC1=C2OC(C(=O)[N-]S(=O)(=O)C(C)C)=CC2=CC=C1	REAL250004752900	0	33	-1.0	-54.24	296.92	3.19	-51.05
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004752901	0	34	-1.0	-52.93	294.01	1.75	-51.18
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004752902	0	32	-1.0	-52.53	282.01	1.54	-50.99
CC1=NN(CC(=O)[N-]S(=O)(=O)C(C)C)C(C)=C1Cl	REAL250004752903	0	33	-1.0	-50.71	307.06	1.82	-48.89
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCO2	REAL250004752904	0	33	-1.0	-58.91	288.25	2.36	-56.55
COC1=CC=C(CCCC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752905	0	40	-1.0	-50.86	340.55	3.76	-47.10
CC(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(F)C=C1	REAL250004752906	0	36	-1.0	-46.57	312.36	4.20	-42.37
CC(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC(F)=C1	REAL250004752907	0	36	-1.0	-47.61	312.33	4.19	-43.42
COC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752908	0	31	-1.0	-53.41	290.07	3.16	-50.25
CC1=CC=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752909	0	32	-1.0	-47.92	290.00	3.56	-44.36
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004752910	0	27	-1.0	-54.39	264.75	0.53	-53.86
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004752911	0	32	-1.0	-50.15	292.36	1.39	-48.76
CC(C)S(=O)(=O)[N-]C(=O)CCCOCC1=CC=CC=C1	REAL250004752912	0	40	-1.0	-51.73	345.32	3.69	-48.04
CC(C)S(=O)(=O)[N-]C(=O)CC(C)C1CCCCC1	REAL250004752913	0	42	-1.0	-47.92	322.84	4.22	-43.70
CC1=NN(C)C(C)=C1C(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752914	0	39	-1.0	-53.97	320.02	1.92	-52.05
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004752915	0	30	-1.0	-47.41	277.93	-2.70	-50.11
CC(C)S(=O)(=O)[N-]C(=O)CC1=CN(C)C2=CC=CC=C12	REAL250004752916	0	37	-1.0	-55.79	322.76	4.61	-51.18
CC(C)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004752917	0	27	-1.0	-46.05	254.00	1.92	-44.13
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752918	0	33	-1.0	-49.81	288.40	1.82	-47.99
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC2=CC=CC=C21	REAL250004752919	0	40	-1.0	-50.82	319.31	4.96	-45.86
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752920	0	33	-1.0	-50.05	289.81	3.49	-46.56
CC1=CC=C2C(CC(=O)[N-]S(=O)(=O)C(C)C)=CNC2=C1	REAL250004752921	0	37	-1.0	-54.44	321.69	3.54	-50.90
CC1=CC([N+](=O)[O-])=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752922	0	32	-1.0	-43.00	290.23	3.53	-39.47
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC1CC1	REAL250004752923	0	38	-1.0	-60.94	326.88	5.14	-55.80
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004752924	0	31	-1.0	-45.92	289.26	3.22	-42.70
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004752925	0	27	-1.0	-56.90	256.88	2.36	-54.54
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(F)=C1F	REAL250004752926	0	33	-1.0	-51.63	301.30	3.76	-47.87
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1C	REAL250004752927	0	36	-1.0	-54.67	313.02	1.78	-52.89
CC(C)S(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004752928	0	39	-1.0	-49.07	302.04	3.46	-45.61
COC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004752929	0	38	-1.0	-56.64	328.57	3.37	-53.27
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1	REAL250004752930	0	30	-1.0	-51.13	277.93	3.15	-47.98
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C(C)(C)C)=N1	REAL250004752931	0	35	-1.0	-55.89	313.76	1.61	-54.28
CC(C)C1=NC(C(=O)[N-]S(=O)(=O)C(C)C)=CS1	REAL250004752932	0	32	-1.0	-55.39	294.56	1.14	-54.25
CC(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1F	REAL250004752933	0	36	-1.0	-51.69	308.27	4.06	-47.63
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1	REAL250004752934	0	30	-1.0	-47.71	284.88	3.38	-44.33
CC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004752935	0	37	-1.0	-51.92	315.17	4.43	-47.49
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752936	0	35	-1.0	-49.38	297.38	1.94	-47.44
CC(C)OC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752937	0	40	-1.0	-54.36	336.26	3.77	-50.59
CC1=NN2C=CC=NC2=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752938	0	32	-1.0	-66.72	291.94	1.59	-65.13
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250004752939	0	37	-1.0	-54.85	316.67	2.08	-52.77
CCSC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004752940	0	33	-1.0	-47.95	305.20	2.55	-45.40
CC(C)S(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004752941	0	35	-1.0	-50.48	291.28	3.06	-47.42
CCC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752942	0	39	-1.0	-50.40	328.22	4.78	-45.62
CCSC(C(=O)[N-]S(=O)(=O)C(C)C)C(C)C	REAL250004752943	0	36	-1.0	-51.06	305.51	3.08	-47.98
CC(C)S(=O)(=O)[N-]C(=O)CC1CC(C)CC(C)(C)C1	REAL250004752944	0	45	-1.0	-49.09	342.80	4.61	-44.48
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752945	0	44	-1.0	-47.75	350.59	4.98	-42.77
COC1=CC=CC=C1C(C)=CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752946	0	38	-1.0	-54.28	327.36	3.44	-50.84
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752947	0	30	-1.0	-58.00	271.73	3.01	-54.99
CC(C)S(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004752948	0	34	-1.0	-55.50	294.22	0.94	-54.56
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004752949	0	36	-1.0	-50.41	306.95	4.03	-46.38
CC(C)S(=O)(=O)[N-]C(=O)CSCC1CCCCO1	REAL250004752950	0	38	-1.0	-52.16	327.62	2.33	-49.83
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)N(C)N=C1	REAL250004752951	0	30	-1.0	-50.55	272.62	0.57	-49.98
COC1=CC=CC=C1C(C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752952	0	40	-1.0	-52.51	331.14	3.41	-49.10
CC1=CC=C(C(C)(C)C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752953	0	39	-1.0	-51.51	322.42	4.41	-47.10
CC(C)S(=O)(=O)[N-]C(=O)C(C)NC(=O)OC(C)(C)C	REAL250004752954	0	40	-1.0	-45.87	333.33	-0.15	-46.02
CC(C)CCC(=O)NCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752955	0	39	-1.0	-45.20	327.92	0.39	-44.81
CC(C)OC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752956	0	37	-1.0	-60.13	312.89	4.21	-55.92
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Br)O1	REAL250004752957	0	24	-1.0	-47.74	250.14	0.86	-46.88
CC(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004752958	0	37	-1.0	-50.31	293.24	3.38	-46.93
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004752959	0	31	-1.0	-53.60	282.57	3.27	-50.33
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004752960	0	29	-1.0	-44.71	280.62	2.97	-41.74
CC(C)S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004752961	0	33	-1.0	-55.49	292.29	1.60	-53.89
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004752962	0	37	-1.0	-54.19	318.42	1.03	-53.16
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NN=C2)C=C1	REAL250004752963	0	33	-1.0	-52.85	296.54	5.25	-47.60
COC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC=C1	REAL250004752964	0	28	-1.0	-59.96	265.40	1.37	-58.59
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004752965	0	36	-1.0	-50.58	306.75	4.01	-46.57
CNC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004752966	0	33	-1.0	-47.79	299.61	-1.17	-48.96
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(F)C=C1	REAL250004752967	0	36	-1.0	-48.03	307.17	3.84	-44.19
CC(C)C(CC(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004752968	0	42	-1.0	-49.79	340.67	5.15	-44.64
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1Cl	REAL250004752969	0	30	-1.0	-50.18	281.19	3.38	-46.80
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004752970	0	37	-1.0	-64.21	318.58	2.06	-62.15
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCOC2)S1	REAL250004752971	0	32	-1.0	-52.81	291.80	1.39	-51.42
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCC2)N=N1	REAL250004752972	0	37	-1.0	-52.20	315.70	0.80	-51.40
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004752973	0	30	-1.0	-68.61	268.73	1.42	-67.19
CC(C)S(=O)(=O)[N-]C(=O)CN1CC2=CC=CC=C2C1=O	REAL250004752974	0	35	-1.0	-60.60	312.22	2.63	-57.97
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004752975	0	30	-1.0	-59.37	280.18	3.17	-56.20
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2=NOC=N2)C=C1	REAL250004752976	0	32	-1.0	-54.81	295.99	0.87	-53.94
CCC(CC(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004752977	0	39	-1.0	-48.64	323.61	4.68	-43.96
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004752978	0	34	-1.0	-51.38	286.05	4.13	-47.25
COC(=O)NCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752979	0	31	-1.0	-51.24	279.77	-2.39	-53.63
CC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004752980	0	37	-1.0	-55.84	304.09	1.14	-54.70
CC(C)S(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004752981	0	33	-1.0	-56.28	297.08	2.43	-53.85
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752982	0	36	-1.0	-48.90	305.18	4.11	-44.79
COC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752983	0	37	-1.0	-55.53	321.16	0.95	-54.58
CC(C)S(=O)(=O)[N-]C(=O)C1=C(OC(F)F)C=CS1	REAL250004752984	0	28	-1.0	-56.11	275.18	1.63	-54.48
COC(=O)NCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752985	0	34	-1.0	-48.80	301.51	-1.64	-50.44
CSC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC=C1	REAL250004752986	0	28	-1.0	-55.50	274.23	2.19	-53.31
CC(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)OC(C)(C)C	REAL250004752987	0	40	-1.0	-54.66	333.53	1.91	-52.75
COC(=O)CSCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004752988	0	33	-1.0	-48.21	308.37	2.00	-46.21
CC1=C2C(CC(=O)[N-]S(=O)(=O)C(C)C)=CNC2=CC=C1	REAL250004752989	0	37	-1.0	-54.49	315.23	3.38	-51.11
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004752990	0	30	-1.0	-50.76	285.28	1.72	-49.04
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004752991	0	32	-1.0	-54.89	289.96	0.69	-54.20
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC(=O)N2	REAL250004752992	0	33	-1.0	-57.20	294.68	0.58	-56.62
COC(C)(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004752993	0	37	-1.0	-52.33	308.96	2.17	-50.16
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=C1F	REAL250004752994	0	30	-1.0	-48.47	272.70	2.94	-45.53
COC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C)=NN1C	REAL250004752995	0	34	-1.0	-55.37	305.37	-0.69	-56.06
CC(C)S(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004752996	0	35	-1.0	-56.50	299.79	0.58	-55.92
CC(C)S(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004752997	0	30	-1.0	-56.64	274.13	2.47	-54.17
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(Cl)=C1	REAL250004752998	0	31	-1.0	-51.58	287.69	2.06	-49.52
CC(C)S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004752999	0	32	-1.0	-49.82	279.97	1.84	-47.98
COC(=O)N[C@H](C(=O)[N-]S(=O)(=O)C(C)C)C(C)C	REAL250004753000	0	37	-1.0	-44.98	309.67	-0.25	-45.23
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1C	REAL250004753001	0	37	-1.0	-52.70	317.34	3.23	-49.47
CC(C)S(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004753002	0	35	-1.0	-50.99	296.20	1.39	-49.60
CC(C)S(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C2C1	REAL250004753003	0	40	-1.0	-51.29	326.55	5.20	-46.09
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)OC=N1	REAL250004753004	0	33	-1.0	-57.36	299.71	0.39	-56.97
CC(C)COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753005	0	40	-1.0	-60.24	336.56	5.07	-55.17
CC(C)S(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004753006	0	32	-1.0	-62.45	293.52	-1.83	-64.28
CC(C)S(=O)(=O)[N-]C(=O)CC1CCCC2=CC=CC=C21	REAL250004753007	0	40	-1.0	-49.93	322.68	5.03	-44.90
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)O1	REAL250004753008	0	28	-1.0	-50.68	271.57	1.36	-49.32
CC(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004753009	0	36	-1.0	-49.15	305.92	4.13	-45.02
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N(C)C1=O	REAL250004753010	0	33	-1.0	-53.05	293.78	0.76	-52.29
COC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004753011	0	29	-1.0	-45.43	268.03	-3.08	-48.51
CC(C)S(=O)(=O)[N-]C(=O)CCCN1C=CC=CC1=O	REAL250004753012	0	36	-1.0	-60.14	315.10	2.70	-57.44
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=N2)=C1	REAL250004753013	0	34	-1.0	-63.52	304.10	3.48	-60.04
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1	REAL250004753014	0	29	-1.0	-46.64	279.86	1.51	-45.13
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004753015	0	29	-1.0	-45.84	267.02	3.53	-42.31
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C(C)C)CCC1	REAL250004753016	0	34	-1.0	-49.04	288.06	-0.13	-49.17
CC(C)S(=O)(=O)[N-]C(=O)COC1CCCCC1C	REAL250004753017	0	40	-1.0	-53.14	322.34	3.52	-49.62
CC(C)NC(=O)CCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753018	0	39	-1.0	-59.54	331.61	0.59	-58.95
CCC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753019	0	39	-1.0	-52.74	324.80	4.72	-48.02
CCCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753020	0	45	-1.0	-49.42	348.01	5.84	-43.58
COC(=O)NC(C(=O)[N-]S(=O)(=O)C(C)C)C(C)C	REAL250004753021	0	37	-1.0	-44.68	306.77	-0.45	-45.13
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)NC(=O)N2C	REAL250004753022	0	34	-1.0	-52.00	303.50	1.11	-50.89
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004753023	0	29	-1.0	-50.22	273.85	0.70	-49.52
CC(C)C(C(=O)[N-]S(=O)(=O)C(C)C)N1CCCC1=O	REAL250004753024	0	40	-1.0	-61.93	320.28	4.05	-57.88
CCCN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753025	0	41	-1.0	-55.10	340.11	4.41	-50.69
CC1=NN=C2C=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CN12	REAL250004753026	0	32	-1.0	-46.34	288.63	3.40	-42.94
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1F	REAL250004753027	0	33	-1.0	-49.96	290.11	3.39	-46.57
CC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004753028	0	32	-1.0	-58.19	282.48	2.57	-55.62
CCC(=O)N1CCCCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753029	0	40	-1.0	-66.53	320.91	2.97	-63.56
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753030	0	36	-1.0	-59.24	310.99	-0.22	-59.46
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C)=C1	REAL250004753031	0	34	-1.0	-50.98	291.44	2.18	-48.80
CC(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004753032	0	35	-1.0	-48.90	309.78	3.50	-45.40
CC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004753033	0	31	-1.0	-51.13	273.21	3.42	-47.71
CC1=CC=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753034	0	32	-1.0	-62.71	291.47	4.42	-58.29
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1Cl	REAL250004753035	0	33	-1.0	-51.02	309.81	1.72	-49.30
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)C)N=CO1	REAL250004753036	0	32	-1.0	-54.39	282.50	-1.11	-55.50
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)N1	REAL250004753037	0	35	-1.0	-52.81	310.30	3.43	-49.38
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753038	0	36	-1.0	-50.50	312.51	1.98	-48.52
CC(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC(F)=C1	REAL250004753039	0	36	-1.0	-47.69	309.64	4.10	-43.59
CCC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753040	0	45	-1.0	-48.70	340.41	5.49	-43.21
CC1=NC(CCC(=O)[N-]S(=O)(=O)C(C)C)=CS1	REAL250004753041	0	32	-1.0	-50.58	296.05	1.36	-49.22
CC(=CC(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1C	REAL250004753042	0	37	-1.0	-50.31	315.62	4.68	-45.63
CC(C)S(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004753043	0	35	-1.0	-52.36	296.06	0.33	-52.03
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753044	0	41	-1.0	-48.99	325.86	3.99	-45.00
CC(C)S(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004753045	0	37	-1.0	-49.22	309.60	4.60	-44.62
CC(C)S(=O)(=O)[N-]C(=O)COC1CCCC(C)C1	REAL250004753046	0	40	-1.0	-53.25	323.38	3.47	-49.78
CC1=CC=CC=C1C(C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753047	0	39	-1.0	-48.17	320.68	4.57	-43.60
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CCC1	REAL250004753048	0	38	-1.0	-61.08	321.53	4.96	-56.12
CC(C)S(=O)(=O)[N-]C(=O)C1CSC2=CC=CC=C21	REAL250004753049	0	32	-1.0	-50.84	291.08	3.59	-47.25
CC(C)S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004753050	0	31	-1.0	-46.94	269.71	2.17	-44.77
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004753051	0	33	-1.0	-59.08	289.63	1.31	-57.77
CC(C)S(=O)(=O)[N-]C(=O)C(C)CC1CCCCC1	REAL250004753052	0	42	-1.0	-49.25	327.09	4.33	-44.92
CC(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004753053	0	39	-1.0	-48.85	308.82	3.72	-45.13
CC1=NOC(COCC(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004753054	0	32	-1.0	-54.82	294.20	-1.25	-56.07
CC(C)S(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004753055	0	39	-1.0	-50.29	310.40	3.81	-46.48
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753056	0	42	-1.0	-49.36	324.33	4.94	-44.42
CC(C)S(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004753057	0	37	-1.0	-49.63	304.15	1.80	-47.83
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753058	0	40	-1.0	-52.07	329.51	3.62	-48.45
CC(C)S(=O)(=O)[N-]C(=O)C(C)OC1CCCCC1	REAL250004753059	0	40	-1.0	-52.11	325.16	3.49	-48.62
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753060	0	34	-1.0	-45.34	292.78	1.52	-43.82
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(OCC#N)C=C1	REAL250004753061	0	35	-1.0	-51.65	318.88	2.87	-48.78
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753062	0	44	-1.0	-48.03	348.66	5.55	-42.48
CC(C)S(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004753063	0	37	-1.0	-52.93	308.36	2.87	-50.06
COC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753064	0	37	-1.0	-50.55	314.56	2.67	-47.88
CC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C(C)C)=N1	REAL250004753065	0	37	-1.0	-46.15	313.19	2.26	-43.89
COC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC(C)=C1	REAL250004753066	0	31	-1.0	-60.72	287.24	2.17	-58.55
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CCCCC2)N=C1	REAL250004753067	0	40	-1.0	-51.31	332.22	3.17	-48.14
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753068	0	34	-1.0	-64.78	302.45	0.52	-64.26
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CC1	REAL250004753069	0	34	-1.0	-48.48	294.65	4.68	-43.80
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)N=NN1CC	REAL250004753070	0	35	-1.0	-54.70	305.24	0.49	-54.21
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC(Cl)=CS1	REAL250004753071	0	30	-1.0	-45.50	296.91	3.23	-42.27
CC(C)S(=O)(=O)[N-]C(=O)CC1=CNC2=CC=C(F)C=C12	REAL250004753072	0	34	-1.0	-54.81	306.56	2.99	-51.82
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(F)=C1	REAL250004753073	0	33	-1.0	-46.93	291.48	3.44	-43.49
CC(C)S(=O)(=O)[N-]C(=O)CC1OCCC2=CC=CC=C21	REAL250004753074	0	38	-1.0	-53.83	316.67	3.72	-50.11
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=N2)=N1	REAL250004753075	0	33	-1.0	-53.89	302.56	2.62	-51.27
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004753076	0	30	-1.0	-48.83	277.28	2.54	-46.29
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CC1	REAL250004753077	0	34	-1.0	-55.64	304.29	4.21	-51.43
CNC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC(Cl)=N1	REAL250004753078	0	31	-1.0	-47.29	293.06	0.53	-46.76
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004753079	0	27	-1.0	-53.01	264.47	1.54	-51.47
CC(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1F	REAL250004753080	0	36	-1.0	-52.63	312.90	4.14	-48.49
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753081	0	36	-1.0	-50.54	306.49	4.04	-46.50
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004753082	0	30	-1.0	-48.56	276.14	2.41	-46.15
CC(C)S(=O)(=O)[N-]C(=O)C1=COC(C2=CC=CC=C2)=N1	REAL250004753083	0	33	-1.0	-54.30	304.46	0.52	-53.78
CC(C)CC(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004753084	0	42	-1.0	-51.04	343.07	5.25	-45.79
CSC(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004753085	0	34	-1.0	-50.04	306.93	3.92	-46.12
CCOC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=N1	REAL250004753086	0	33	-1.0	-50.94	295.23	-0.12	-51.06
CC(C)C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753087	0	42	-1.0	-53.58	342.41	5.17	-48.41
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CC=N2)=C1	REAL250004753088	0	33	-1.0	-56.93	301.65	2.79	-54.14
CC(C)S(=O)(=O)[N-]C(=O)C1CC2COCC(C1)C2=O	REAL250004753089	0	37	-1.0	-47.42	297.10	1.77	-45.65
CCCCSCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753090	0	36	-1.0	-45.92	317.59	3.54	-42.38
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=CC=C1	REAL250004753091	0	39	-1.0	-49.64	321.14	4.47	-45.17
CC(C)S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004753092	0	37	-1.0	-50.53	305.50	3.74	-46.79
CSCCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753093	0	33	-1.0	-47.34	296.12	2.63	-44.71
CC1=NOC(C)=C1CC(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753094	0	38	-1.0	-46.49	318.07	2.69	-43.80
CC(C)S(=O)(=O)[N-]C(=O)CCN1C=C([N+](=O)[O-])C=N1	REAL250004753095	0	32	-1.0	-44.32	300.96	1.52	-42.80
CC(C)S(=O)(=O)[N-]C(=O)CC1C(=O)NC2=CC=CC=C21	REAL250004753096	0	35	-1.0	-59.75	305.64	2.35	-57.40
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004753097	0	34	-1.0	-62.83	297.54	3.96	-58.87
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753098	0	39	-1.0	-59.23	332.23	0.58	-58.65
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753099	0	29	-1.0	-60.34	279.58	1.65	-58.69
CC(C)S(=O)(=O)[N-]C(=O)C1=CNC(Br)=C1	REAL250004753100	0	25	-1.0	-50.81	254.10	0.55	-50.26
CC1=NC(C(=O)[N-]S(=O)(=O)C(C)C)=C2C=CC=CN12	REAL250004753101	0	33	-1.0	-68.10	293.75	3.21	-64.89
CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C(C)C)=N1	REAL250004753102	0	39	-1.0	-54.36	331.55	2.67	-51.69
CC(C)S(=O)(=O)[N-]C(=O)CCCOC1=CC=CN=C1	REAL250004753103	0	36	-1.0	-51.10	314.65	1.44	-49.66
CCC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753104	0	42	-1.0	-47.97	345.88	5.52	-42.45
CCC(CC(=O)[N-]S(=O)(=O)C(C)C)C1=CC=C(C)C=C1	REAL250004753105	0	42	-1.0	-48.62	344.77	5.40	-43.22
COCC(=O)N[C@H](C(=O)[N-]S(=O)(=O)C(C)C)C(C)C	REAL250004753106	0	40	-1.0	-46.76	328.72	0.28	-46.48
CC1=C2NC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C2=CC=C1	REAL250004753107	0	37	-1.0	-54.76	321.29	3.57	-51.19
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004753108	0	30	-1.0	-59.55	272.66	1.95	-57.60
CC(C)CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)N=N1	REAL250004753109	0	38	-1.0	-52.10	327.27	1.38	-50.72
CCCCCCCCOCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753110	0	45	-1.0	-50.87	371.96	4.77	-46.10
CC(C)S(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004753111	0	39	-1.0	-50.47	291.67	3.31	-47.16
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753112	0	30	-1.0	-49.90	273.59	3.02	-46.88
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(Cl)=C1	REAL250004753113	0	33	-1.0	-46.78	302.05	3.84	-42.94
CC(C)S(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004753114	0	37	-1.0	-50.26	307.76	1.67	-48.59
CCCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753115	0	47	-1.0	-50.74	364.73	5.16	-45.58
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1F	REAL250004753116	0	33	-1.0	-45.31	296.75	3.42	-41.89
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C(F)=C1	REAL250004753117	0	33	-1.0	-44.47	298.02	3.45	-41.02
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004753118	0	32	-1.0	-49.81	297.06	1.57	-48.24
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC2CCC2)C=C1	REAL250004753119	0	38	-1.0	-51.58	323.65	3.89	-47.69
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753120	0	41	-1.0	-48.96	333.06	4.23	-44.73
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004753121	0	29	-1.0	-50.46	277.68	1.68	-48.78
CC(C)S(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004753122	0	37	-1.0	-49.04	301.47	1.46	-47.58
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C(C)C)O1	REAL250004753123	0	33	-1.0	-53.37	290.91	2.88	-50.49
CC(C)S(=O)(=O)[N-]C(=O)C1CCSC2=CC=CC=C21	REAL250004753124	0	35	-1.0	-51.17	306.81	4.01	-47.16
CCOC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753125	0	34	-1.0	-54.86	303.02	3.71	-51.15
CC(C)S(=O)(=O)[N-]C(=O)C1CC12CCC1=CC=CC=C12	REAL250004753126	0	38	-1.0	-51.31	322.46	5.17	-46.14
CC(C)S(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004753127	0	39	-1.0	-48.42	316.50	4.02	-44.40
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004753128	0	34	-1.0	-60.23	299.93	1.93	-58.30
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Cl	REAL250004753129	0	27	-1.0	-51.94	264.41	2.76	-49.18
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753130	0	41	-1.0	-47.62	329.34	4.16	-43.46
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(F)=C1	REAL250004753131	0	30	-1.0	-57.69	271.73	3.02	-54.67
CC(C)C(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004753132	0	39	-1.0	-49.67	319.85	5.17	-44.50
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1F	REAL250004753133	0	30	-1.0	-49.16	280.01	2.97	-46.19
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004753134	0	25	-1.0	-45.23	258.82	1.74	-43.49
CCC(OC1=CC=CC(C)=C1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753135	0	40	-1.0	-53.95	331.06	4.48	-49.47
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)OC1=CC=CC=C1	REAL250004753136	0	37	-1.0	-51.24	305.60	3.43	-47.81
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(N)=O)N=N1	REAL250004753137	0	30	-1.0	-63.79	282.46	-4.51	-68.30
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753138	0	33	-1.0	-53.18	302.82	3.07	-50.11
CC(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004753139	0	40	-1.0	-51.06	322.37	4.50	-46.56
CC(C)CC(=O)NCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753140	0	39	-1.0	-54.82	327.71	0.33	-54.49
CC(C)S(=O)(=O)[N-]C(=O)C(C)CSC(F)(F)F	REAL250004753141	0	30	-1.0	-43.28	291.27	2.24	-41.04
CC(C)S(=O)(=O)[N-]C(=O)C1SCCC2=CC=CC=C21	REAL250004753142	0	35	-1.0	-56.70	305.93	4.13	-52.57
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004753143	0	32	-1.0	-56.81	281.57	2.71	-54.10
CC(C)S(=O)(=O)[N-]C(=O)C(C)CCOC1=CC=CC=C1	REAL250004753144	0	40	-1.0	-51.69	336.94	3.73	-47.96
CCC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753145	0	40	-1.0	-52.07	335.72	3.96	-48.11
CC(C)S(=O)(=O)[N-]C(=O)CC1(CS(C)(=O)=O)CC1	REAL250004753146	0	36	-1.0	-51.12	316.94	-0.56	-51.68
CC1=NC(CCCC(=O)[N-]S(=O)(=O)C(C)C)=CS1	REAL250004753147	0	35	-1.0	-54.00	317.55	2.13	-51.87
CC(C)S(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004753148	0	39	-1.0	-48.89	299.97	3.46	-45.43
CC(C)S(=O)(=O)[N-]C(=O)CC1=COC2=CC(F)=CC=C12	REAL250004753149	0	33	-1.0	-48.53	302.40	3.29	-45.24
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(Cl)S1	REAL250004753150	0	30	-1.0	-46.79	294.09	3.20	-43.59
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004753151	0	33	-1.0	-53.37	289.91	1.20	-52.17
CCC1=CC=C(C(C)(C)C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753152	0	42	-1.0	-51.09	343.91	5.17	-45.92
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=C2)N=C1	REAL250004753153	0	34	-1.0	-48.12	304.07	4.31	-43.81
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753154	0	41	-1.0	-50.06	327.54	3.87	-46.19
CC(C)S(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004753155	0	37	-1.0	-47.92	301.64	1.43	-46.49
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004753156	0	32	-1.0	-48.86	290.25	1.42	-47.44
CC(C)S(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004753157	0	38	-1.0	-46.61	316.77	0.20	-46.41
COC1=CC=CC(C(C)CC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753158	0	40	-1.0	-50.08	332.73	3.32	-46.76
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC2=CC=CC=C2O1	REAL250004753159	0	36	-1.0	-56.02	316.06	4.50	-51.52
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=NC2=CC=CC=C21	REAL250004753160	0	35	-1.0	-51.19	299.78	3.14	-48.05
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C(F)C=C1F	REAL250004753161	0	30	-1.0	-51.30	277.00	3.04	-48.26
COC(=O)C1CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004753162	0	39	-1.0	-49.89	318.44	2.84	-47.05
CC1=NOC(C(F)F)=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753163	0	29	-1.0	-51.00	280.33	1.28	-49.72
CC(C)S(=O)(=O)[N-]C(=O)C1=C(Br)C=CO1	REAL250004753164	0	24	-1.0	-50.65	246.84	0.76	-49.89
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004753165	0	25	-1.0	-49.19	257.90	1.60	-47.59
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753166	0	36	-1.0	-49.45	307.15	2.26	-47.19
CC(C)C1=NN=C(CCC(=O)[N-]S(=O)(=O)C(C)C)O1	REAL250004753167	0	37	-1.0	-48.10	324.21	-2.09	-50.19
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=NN1C	REAL250004753168	0	36	-1.0	-59.90	309.05	1.67	-58.23
COC1=CSC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753169	0	28	-1.0	-51.67	267.71	0.50	-51.17
CC(=O)N1CCC(C)(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004753170	0	37	-1.0	-52.18	309.55	0.93	-51.25
COC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753171	0	40	-1.0	-48.32	332.72	3.33	-44.99
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(SCC#N)=C1	REAL250004753172	0	32	-1.0	-59.59	306.77	3.88	-55.71
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753173	0	41	-1.0	-48.00	333.20	4.28	-43.72
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(C)C)O1	REAL250004753174	0	33	-1.0	-48.69	292.22	2.61	-46.08
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)(C)C)C=C1	REAL250004753175	0	40	-1.0	-52.00	326.07	3.44	-48.56
CC1=CC=C(CCCC(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004753176	0	36	-1.0	-49.87	323.41	4.30	-45.57
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004753177	0	30	-1.0	-53.45	274.04	-1.14	-54.59
CC(C)S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004753178	0	32	-1.0	-54.40	278.42	-0.48	-54.88
CC(C)S(=O)(=O)[N-]C(=O)C=CSCC1=CC=CO1	REAL250004753179	0	32	-1.0	-51.00	306.17	2.78	-48.22
CC(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCC2=NN1C	REAL250004753180	0	37	-1.0	-51.41	305.73	2.77	-48.64
COCCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCCC1	REAL250004753181	0	40	-1.0	-49.74	318.81	2.57	-47.17
COCCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCC1	REAL250004753182	0	37	-1.0	-51.02	305.18	1.23	-49.79
CC(C)S(=O)(=O)[N-]C(=O)COCC=CC1=CC=CC=C1	REAL250004753183	0	38	-1.0	-53.35	334.01	4.38	-48.97
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753184	0	39	-1.0	-52.86	324.63	4.81	-48.05
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004753185	0	27	-1.0	-55.54	266.76	2.79	-52.75
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)S1	REAL250004753186	0	36	-1.0	-52.90	317.62	3.81	-49.09
CCC1=NOC(CC)=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753187	0	38	-1.0	-49.51	327.35	3.11	-46.40
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004753188	0	30	-1.0	-48.30	280.02	2.98	-45.32
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004753189	0	30	-1.0	-46.06	280.86	2.99	-43.07
CC(C)S(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004753190	0	30	-1.0	-53.55	278.79	2.92	-50.63
CC(C)S(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004753191	0	37	-1.0	-52.23	321.34	5.13	-47.10
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004753192	0	30	-1.0	-52.31	280.15	2.92	-49.39
CC(C)CC(C)OCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753193	0	42	-1.0	-46.85	343.41	2.78	-44.07
CCN(CC)C(=O)CCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753194	0	39	-1.0	-49.37	327.30	2.08	-47.29
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=C1F	REAL250004753195	0	31	-1.0	-48.46	281.46	1.64	-46.82
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753196	0	30	-1.0	-50.08	284.16	3.41	-46.67
CC(C)S(=O)(=O)[N-]C(=O)CCSC1=CC=CC=N1	REAL250004753197	0	33	-1.0	-52.96	306.43	2.55	-50.41
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C2CCCC2)C=C1	REAL250004753198	0	37	-1.0	-58.04	312.39	2.59	-55.45
CC(C)CC1(C(=O)[N-]S(=O)(=O)C(C)C)CCCC1	REAL250004753199	0	42	-1.0	-49.93	318.97	4.01	-45.92
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C2OCCC2=C1	REAL250004753200	0	38	-1.0	-49.02	325.69	3.47	-45.55
CCCCCC(C(=O)[N-]S(=O)(=O)C(C)C)C(C)C	REAL250004753201	0	44	-1.0	-48.62	342.84	5.12	-43.50
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCCC1	REAL250004753202	0	37	-1.0	-50.05	309.22	3.36	-46.69
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753203	0	33	-1.0	-49.55	286.67	2.00	-47.55
COC1=CC=C(C(C)(C)C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753204	0	40	-1.0	-51.50	330.24	3.07	-48.43
CCOCCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCCC1	REAL250004753205	0	43	-1.0	-49.95	340.67	3.53	-46.42
CCOCCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCC1	REAL250004753206	0	40	-1.0	-51.51	326.79	2.24	-49.27
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004753207	0	39	-1.0	-49.90	304.28	3.31	-46.59
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753208	0	33	-1.0	-51.79	280.34	3.60	-48.19
COC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1F	REAL250004753209	0	31	-1.0	-62.64	289.34	1.43	-61.21
CCC(CC)N1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753210	0	39	-1.0	-50.08	323.51	3.43	-46.65
CC(C)S(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CCC1	REAL250004753211	0	40	-1.0	-52.97	330.76	5.04	-47.93
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004753212	0	31	-1.0	-45.23	281.12	-0.73	-45.96
CC(C)OC1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753213	0	36	-1.0	-48.53	310.52	1.30	-47.23
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)O1	REAL250004753214	0	30	-1.0	-47.82	285.15	1.01	-46.81
CC1=CC(F)=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1F	REAL250004753215	0	30	-1.0	-52.65	277.26	3.01	-49.64
CCC(CC)N1C=CC(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004753216	0	39	-1.0	-58.99	326.79	2.66	-56.33
CC(C)OC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=N1	REAL250004753217	0	36	-1.0	-51.42	315.12	0.86	-50.56
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004753218	0	33	-1.0	-50.92	300.49	-1.30	-52.22
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004753219	0	35	-1.0	-56.62	301.73	2.22	-54.40
CCCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1C	REAL250004753220	0	39	-1.0	-53.99	334.52	2.54	-51.45
CC(C)S(=O)(=O)[N-]C(=O)C(C)SC1=CC=CC=N1	REAL250004753221	0	33	-1.0	-52.66	301.84	2.67	-49.99
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=C1Cl	REAL250004753222	0	30	-1.0	-48.89	281.20	3.38	-45.51
CC(C)S(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004753223	0	34	-1.0	-47.62	302.50	0.68	-46.94
CC(C)S(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004753224	0	34	-1.0	-46.64	287.86	2.79	-43.85
CCC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753225	0	43	-1.0	-52.57	346.01	4.27	-48.30
CCOC(CC(=O)[N-]S(=O)(=O)C(C)C)C(C)C	REAL250004753226	0	39	-1.0	-51.07	316.97	2.50	-48.57
CC(C)S(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004753227	0	33	-1.0	-56.48	294.10	1.09	-55.39
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753228	0	32	-1.0	-45.94	280.20	1.14	-44.80
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004753229	0	30	-1.0	-51.76	282.64	3.64	-48.12
CC(C)S(=O)(=O)[N-]C(=O)C(C)OC1CCCCCC1	REAL250004753230	0	43	-1.0	-52.10	332.39	3.72	-48.38
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004753231	0	31	-1.0	-52.60	288.62	3.52	-49.08
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004753232	0	27	-1.0	-45.39	268.91	2.86	-42.53
CC(C)CC1(C(=O)[N-]S(=O)(=O)C(C)C)CCC1	REAL250004753233	0	39	-1.0	-49.97	304.81	3.84	-46.13
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1F	REAL250004753234	0	30	-1.0	-58.79	270.63	2.97	-55.82
CC1=NN(C)C(C)=C1OCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753235	0	37	-1.0	-54.50	325.00	1.61	-52.89
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753236	0	32	-1.0	-54.88	275.62	1.68	-53.20
CCCN1N=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1C1CC1	REAL250004753237	0	40	-1.0	-52.20	337.37	3.43	-48.77
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753238	0	34	-1.0	-49.24	302.46	1.90	-47.34
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=NN1CC(C)C	REAL250004753239	0	39	-1.0	-52.19	320.77	2.29	-49.90
CSC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=C1F	REAL250004753240	0	31	-1.0	-47.66	291.70	3.33	-44.33
CC(C)S(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004753241	0	27	-1.0	-48.23	271.58	1.64	-46.59
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC(C)=C1F	REAL250004753242	0	33	-1.0	-49.01	293.00	3.57	-45.44
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753243	0	34	-1.0	-54.72	290.62	3.59	-51.13
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753244	0	30	-1.0	-48.78	278.53	3.41	-45.37
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753245	0	33	-1.0	-57.72	292.90	0.97	-56.75
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=C2)C=C1	REAL250004753246	0	34	-1.0	-51.33	301.83	4.64	-46.69
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753247	0	30	-1.0	-57.12	271.04	0.05	-57.07
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004753248	0	33	-1.0	-47.66	294.73	-0.06	-47.72
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OCC2CC2)N=C1	REAL250004753249	0	37	-1.0	-47.47	326.40	1.52	-45.95
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004753250	0	42	-1.0	-49.47	326.21	4.14	-45.33
CC(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004753251	0	34	-1.0	-57.00	296.27	1.44	-55.56
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC(F)=CC=C2OC1	REAL250004753252	0	33	-1.0	-49.50	298.24	2.80	-46.70
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1Cl	REAL250004753253	0	30	-1.0	-53.90	277.27	3.29	-50.61
CC(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004753254	0	39	-1.0	-47.44	295.93	3.30	-44.14
CCC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753255	0	42	-1.0	-52.96	336.11	5.07	-47.89
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004753256	0	33	-1.0	-62.11	294.33	3.56	-58.55
CC(C)S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004753257	0	26	-1.0	-51.20	253.30	1.54	-49.66
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(OC2CCC2)=C1	REAL250004753258	0	37	-1.0	-51.50	321.24	1.50	-50.00
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004753259	0	37	-1.0	-48.12	295.55	1.17	-46.95
CC(C)S(=O)(=O)[N-]C(=O)CN(C)CC1=CC=CC=C1	REAL250004753260	0	38	-1.0	-49.32	318.86	1.92	-47.40
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=N2)C=C1	REAL250004753261	0	33	-1.0	-54.83	299.38	2.09	-52.74
C=CC(CC(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004753262	0	37	-1.0	-47.56	317.48	4.66	-42.90
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1F	REAL250004753263	0	30	-1.0	-61.44	280.11	2.81	-58.63
CC(C)S(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004753264	0	29	-1.0	-49.14	272.12	1.89	-47.25
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004753265	0	33	-1.0	-48.73	293.31	2.48	-46.25
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004753266	0	39	-1.0	-50.53	319.33	2.26	-48.27
CCN(CC(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004753267	0	38	-1.0	-50.53	321.02	4.01	-46.52
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C=N1	REAL250004753268	0	33	-1.0	-63.39	300.71	3.78	-59.61
CC1=CN2C(C(=O)[N-]S(=O)(=O)C(C)C)=CN=C2C=C1	REAL250004753269	0	33	-1.0	-57.43	291.50	3.52	-53.91
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)F	REAL250004753270	0	30	-1.0	-58.47	280.28	0.73	-57.74
CCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)N=N1	REAL250004753271	0	32	-1.0	-52.49	288.45	0.06	-52.43
CC(C)S(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004753272	0	35	-1.0	-54.98	295.27	3.71	-51.27
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753273	0	30	-1.0	-46.66	268.19	2.97	-43.69
CC(C)OC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004753274	0	36	-1.0	-53.56	315.79	0.75	-52.81
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC2=C1C=CS2	REAL250004753275	0	34	-1.0	-49.67	291.67	3.95	-45.72
CC(C)C1=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004753276	0	32	-1.0	-50.24	296.10	1.44	-48.80
CCCCN1N=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1C	REAL250004753277	0	39	-1.0	-51.67	330.77	2.78	-48.89
CC1=C(CCCC(=O)[N-]S(=O)(=O)C(C)C)SC=C1	REAL250004753278	0	36	-1.0	-49.51	319.82	4.10	-45.41
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004753279	0	28	-1.0	-47.76	266.83	-2.96	-50.72
CC1=C2NC(C(=O)[N-]S(=O)(=O)C(C)C)=CC2=CC=C1	REAL250004753280	0	34	-1.0	-51.67	300.50	2.62	-49.05
CCC(=O)N1CCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004753281	0	37	-1.0	-55.41	312.47	1.19	-54.22
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C#N)=C2)CC1	REAL250004753282	0	35	-1.0	-50.71	309.16	5.00	-45.71
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004753283	0	35	-1.0	-50.04	301.11	2.28	-47.76
CC1=C(C2CC2C(=O)[N-]S(=O)(=O)C(C)C)SC=C1	REAL250004753284	0	34	-1.0	-49.87	308.08	3.93	-45.94
CC(C)S(=O)(=O)[N-]C(=O)CSCC1=CSC=N1	REAL250004753285	0	30	-1.0	-52.64	297.47	1.17	-51.47
CC(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CC1	REAL250004753286	0	42	-1.0	-48.97	321.97	4.00	-44.97
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)N(C)C2=C1	REAL250004753287	0	34	-1.0	-51.29	303.99	1.12	-50.17
CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753288	0	30	-1.0	-47.05	278.76	3.38	-43.67
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CO2)S1	REAL250004753289	0	31	-1.0	-52.16	299.83	3.08	-49.08
CC(C)S(=O)(=O)[N-]C(=O)CSCC1=CSC=N1	REAL250004753290	0	30	-1.0	-52.64	297.47	1.17	-51.47
CC(C)S(=O)(=O)[N-]C(=O)CCC(C)C1=CC=CC=C1	REAL250004753291	0	39	-1.0	-49.81	325.33	4.81	-45.00
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004753292	0	30	-1.0	-64.43	277.06	0.26	-64.17
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=C1F	REAL250004753293	0	35	-1.0	-58.95	301.49	2.70	-56.25
CCOC(=O)NCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753294	0	37	-1.0	-48.82	323.38	-0.71	-49.53
CC(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1(C)C	REAL250004753295	0	42	-1.0	-49.56	314.71	3.73	-45.83
CC(C)S(=O)(=O)[N-]C(=O)CC1CSCCS1	REAL250004753296	0	32	-1.0	-49.43	290.55	2.71	-46.72
CC(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004753297	0	34	-1.0	-53.85	289.20	1.58	-52.27
CC1=NC(C(=O)[N-]S(=O)(=O)C(C)C)=C(C)S1	REAL250004753298	0	29	-1.0	-54.91	270.47	0.57	-54.34
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC=N1	REAL250004753299	0	29	-1.0	-49.59	270.41	0.63	-48.96
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1F	REAL250004753300	0	33	-1.0	-47.93	301.67	3.73	-44.20
CCCC1CC(C(=O)[N-]S(=O)(=O)C(C)C)CCO1	REAL250004753301	0	40	-1.0	-48.99	318.74	2.24	-46.75
CC(C)S(=O)(=O)[N-]C(=O)CCCC1=CSC=C1	REAL250004753302	0	33	-1.0	-48.96	301.03	3.38	-45.58
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753303	0	32	-1.0	-49.18	286.56	2.64	-46.54
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753304	0	32	-1.0	-51.83	288.75	2.73	-49.10
CCC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753305	0	35	-1.0	-53.83	309.07	3.52	-50.31
CC(=O)CCCCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753306	0	40	-1.0	-51.98	338.83	3.69	-48.29
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(F)=C1	REAL250004753307	0	32	-1.0	-54.05	293.28	2.78	-51.27
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753308	0	33	-1.0	-51.42	291.05	2.10	-49.32
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004753309	0	29	-1.0	-65.31	273.67	1.30	-64.01
COC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004753310	0	31	-1.0	-45.89	292.21	-0.87	-46.76
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004753311	0	33	-1.0	-50.43	290.96	2.49	-47.94
CO[C@@H](C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004753312	0	34	-1.0	-53.88	300.54	2.89	-50.99
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(Cl)=C1C	REAL250004753313	0	33	-1.0	-54.22	294.23	3.83	-50.39
CC(C)S(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004753314	0	37	-1.0	-51.81	293.82	5.16	-46.65
CC(C)S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004753315	0	31	-1.0	-51.80	271.32	2.13	-49.67
CC(=O)N[C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753316	0	39	-1.0	-59.39	319.84	1.50	-57.89
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(SC2CC2)C=C1	REAL250004753317	0	35	-1.0	-51.49	317.17	4.87	-46.62
CC1=NC2=CC=CC=C2C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753318	0	35	-1.0	-52.85	303.48	3.20	-49.65
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753319	0	41	-1.0	-48.09	330.18	4.11	-43.98
CC(C)S(=O)(=O)[N-]C(=O)CN(C)C1CCSC1	REAL250004753320	0	36	-1.0	-47.02	302.90	0.57	-46.45
CC(C)S(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004753320	1	37	0.0	-41.85	303.31	2.76	-39.09
CC(C)S(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004753320	1	37	0.0	-40.82	304.45	2.82	-38.00
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753321	0	33	-1.0	-49.40	298.59	2.63	-46.77
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)C(C)C)C(C)=C1	REAL250004753322	0	39	-1.0	-50.88	323.90	4.52	-46.36
CC(C)S(=O)(=O)[N-]C(=O)C(C)CCCC1=CC=CC=C1	REAL250004753323	0	42	-1.0	-49.37	349.71	5.74	-43.63
COCCCOCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753324	0	34	-1.0	-52.74	297.89	-0.02	-52.76
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753325	0	41	-1.0	-48.09	324.86	4.63	-43.46
CC1=CC=C(CC(C)C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753326	0	39	-1.0	-49.22	327.59	4.76	-44.46
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004753327	0	26	-1.0	-52.55	258.48	0.80	-51.75
COC(=O)C1CCC(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004753328	0	39	-1.0	-49.43	325.22	3.02	-46.41
CCN(C)C(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004753329	0	41	-1.0	-50.99	332.04	2.36	-48.63
CC[N@H+](C)C(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004753329	1	42	0.0	-38.73	329.80	4.47	-34.26
CC[N@@H+](C)C(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004753329	1	42	0.0	-38.76	329.92	4.52	-34.24
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004753330	0	35	-1.0	-48.49	289.28	1.99	-46.50
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C2NC=CC2=C1	REAL250004753331	0	37	-1.0	-52.52	320.92	3.72	-48.80
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004753332	0	27	-1.0	-52.30	263.20	0.11	-52.19
CCC(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=C(OC)C=C1	REAL250004753333	0	40	-1.0	-50.00	334.38	3.31	-46.69
C=CCCOCCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753334	0	40	-1.0	-47.74	340.97	2.83	-44.91
CCC(C)N1N=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1C	REAL250004753335	0	39	-1.0	-60.42	329.39	2.62	-57.80
CC(C)S(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004753336	0	33	-1.0	-48.53	296.29	3.65	-44.88
COCCCC(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753337	0	36	-1.0	-48.22	302.23	0.96	-47.26
COC(=O)C1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753338	0	36	-1.0	-58.67	315.85	3.19	-55.48
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CC2=C[NH+]=CN21	REAL250004753339	0	34	0.0	-62.05	296.30	4.29	-57.76
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CC2=CN=CN21	REAL250004753339	1	33	-1.0	-47.49	286.92	3.93	-43.56
CC(C)S(=O)(=O)[N-]C(=O)CSC1=NN=NN1C	REAL250004753340	0	29	-1.0	-45.47	281.62	-0.58	-46.05
CC(C)S(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C21	REAL250004753341	0	36	-1.0	-51.34	306.19	2.34	-49.00
CC(C)S(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004753342	0	35	-1.0	-50.60	299.21	3.08	-47.52
CC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1C(F)(F)F	REAL250004753343	0	29	-1.0	-56.93	271.92	1.33	-55.60
CSC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=N1	REAL250004753344	0	30	-1.0	-50.57	284.68	1.62	-48.95
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1CC	REAL250004753345	0	39	-1.0	-54.75	322.92	4.79	-49.96
CC1=CC(CCC(=O)[N-]S(=O)(=O)C(C)C)=CC(C)=C1	REAL250004753346	0	39	-1.0	-49.16	332.37	5.00	-44.16
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C2C=NN(C)C2=N1	REAL250004753347	0	35	-1.0	-51.32	309.58	1.87	-49.45
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753348	0	33	-1.0	-57.53	292.38	0.71	-56.82
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC(=O)N1	REAL250004753349	0	30	-1.0	-57.61	271.93	-0.22	-57.83
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004753350	0	35	-1.0	-49.19	296.11	1.95	-47.24
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753351	0	41	-1.0	-48.86	325.87	3.97	-44.89
CC(C)S(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004753352	0	29	-1.0	-48.23	269.27	1.82	-46.41
CCCC(=CC(=O)[N-]S(=O)(=O)C(C)C)CCC	REAL250004753353	0	39	-1.0	-49.70	321.15	4.11	-45.59
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004753354	0	31	-1.0	-55.49	282.06	0.69	-54.80
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004753355	0	35	-1.0	-49.96	292.20	1.99	-47.97
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=S=NC2=C1	REAL250004753356	0	28	-1.0	-50.42	270.15	0.58	-49.84
CC(C)S(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004753357	0	32	-1.0	-47.67	279.27	2.50	-45.17
CSC(C)CCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753358	0	33	-1.0	-49.44	290.61	2.43	-47.01
COC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1C	REAL250004753359	0	37	-1.0	-52.32	319.27	3.19	-49.13
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C(C)C)C(=O)N1	REAL250004753360	0	33	-1.0	-66.24	286.42	0.72	-65.52
CC1=NC2=CC=CC=C2N1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753361	0	36	-1.0	-53.21	315.28	3.71	-49.50
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=NN1C(C)C1CC1	REAL250004753362	0	40	-1.0	-60.79	342.91	3.48	-57.31
CC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C)=N1	REAL250004753363	0	31	-1.0	-45.59	273.99	0.83	-44.76
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C(C)N1CC1CC1	REAL250004753364	0	41	-1.0	-58.12	343.19	5.17	-52.95
CC(C)S(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004753365	0	30	-1.0	-62.51	277.01	1.29	-61.22
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753366	0	36	-1.0	-50.36	302.24	3.90	-46.46
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC#N	REAL250004753367	0	34	-1.0	-47.36	304.97	3.71	-43.65
C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753368	0	34	-1.0	-63.07	303.88	2.28	-60.79
CC(C)S(=O)(=O)[N-]C(=O)C(CC#N)C1=CC=CC=C1	REAL250004753369	0	34	-1.0	-48.33	301.13	4.02	-44.31
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753370	0	33	-1.0	-53.71	290.04	1.23	-52.48
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=NN1C(C)C	REAL250004753371	0	36	-1.0	-52.46	308.36	1.94	-50.52
CC1=CC(C=CC(=O)[N-]S(=O)(=O)C(C)C)=CC(C)=C1	REAL250004753372	0	37	-1.0	-52.21	321.13	4.66	-47.55
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753373	0	34	-1.0	-59.36	299.27	0.10	-59.26
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=C1Cl	REAL250004753374	0	31	-1.0	-48.49	291.51	2.09	-46.40
CCC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753375	0	33	-1.0	-51.45	309.48	1.58	-49.87
CC(C)S(=O)(=O)[N-]C(=O)C1CC1C1=CC=C(C#N)C=C1	REAL250004753376	0	35	-1.0	-50.03	317.14	4.59	-45.44
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004753377	0	32	-1.0	-48.42	284.63	1.85	-46.57
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004753378	0	32	-1.0	-52.86	281.53	2.58	-50.28
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC2=CC=CN=C21	REAL250004753379	0	35	-1.0	-59.06	308.16	3.39	-55.67
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004753380	0	32	-1.0	-52.91	287.14	2.62	-50.29
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753381	0	35	-1.0	-55.79	302.09	2.78	-53.01
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCOC2)=C1	REAL250004753382	0	38	-1.0	-54.11	320.33	2.87	-51.24
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1F	REAL250004753383	0	31	-1.0	-61.18	279.61	1.65	-59.53
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C2=CC=CC=C2O1	REAL250004753384	0	36	-1.0	-57.63	318.30	4.06	-53.57
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004753385	0	39	-1.0	-50.61	304.54	3.26	-47.35
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004753386	0	30	-1.0	-50.12	278.02	0.64	-49.48
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=C(Cl)C=C1F	REAL250004753387	0	27	-1.0	-46.85	273.13	2.87	-43.98
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2OCCO2)=C1	REAL250004753388	0	36	-1.0	-56.07	313.06	1.92	-54.15
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2C	REAL250004753389	0	33	-1.0	-67.01	299.25	2.67	-64.34
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CC(F)=C1	REAL250004753390	0	32	-1.0	-45.57	290.81	1.96	-43.61
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2=COC=C2)=C1	REAL250004753391	0	34	-1.0	-55.53	304.95	3.83	-51.70
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2CCCCC2C1	REAL250004753392	0	43	-1.0	-50.11	332.37	4.70	-45.41
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004753393	0	27	-1.0	-46.69	268.59	2.81	-43.88
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004753394	0	30	-1.0	-53.31	273.04	3.68	-49.63
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004753394	1	31	0.0	-66.01	276.72	4.14	-61.87
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753395	0	31	-1.0	-45.37	278.45	-2.17	-47.54
COC1=CC=C(CC(C)C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753396	0	40	-1.0	-49.20	335.71	3.39	-45.81
CC(C)S(=O)(=O)[N-]C(=O)CCCSC(C)(C)C	REAL250004753397	0	39	-1.0	-49.78	330.70	3.87	-45.91
CC1=NOC(C)=C1C(C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753398	0	38	-1.0	-46.10	314.94	2.63	-43.47
CC(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C1=CC=CC=C1	REAL250004753399	0	42	-1.0	-50.96	337.08	5.01	-45.95
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004753400	0	32	-1.0	-52.23	281.91	2.58	-49.65
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004753401	0	32	-1.0	-57.07	282.70	2.68	-54.39
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004753402	0	32	-1.0	-47.36	284.42	1.91	-45.45
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004753403	0	32	-1.0	-51.39	283.98	1.86	-49.53
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CN=N2)=C1	REAL250004753404	0	33	-1.0	-65.03	298.42	2.14	-62.89
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=NN1C1CCCC1	REAL250004753405	0	40	-1.0	-52.36	331.41	3.30	-49.06
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)C(C)C)=CC2=N1	REAL250004753406	0	32	-1.0	-54.28	291.70	1.36	-52.92
CC1=NC2=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C2C=C1	REAL250004753407	0	35	-1.0	-52.98	308.47	3.27	-49.71
C=C(C)C(CC(=O)[N-]S(=O)(=O)C(C)C)OCC	REAL250004753408	0	37	-1.0	-50.69	316.30	2.54	-48.15
CC(C)S(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004753409	0	37	-1.0	-51.23	317.80	4.86	-46.37
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=C(F)C=CC=C1F	REAL250004753410	0	33	-1.0	-53.78	292.64	3.32	-50.46
CC1=C(CCC(=O)[N-]S(=O)(=O)C(C)C)C=NN1C	REAL250004753411	0	36	-1.0	-50.65	310.08	1.82	-48.83
COC1CCC(CC(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004753412	0	40	-1.0	-49.56	318.37	2.26	-47.30
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC(F)=CC=C2N=C1	REAL250004753413	0	32	-1.0	-48.00	293.50	2.73	-45.27
CC1=C(C=CC(=O)[N-]S(=O)(=O)C(C)C)C=NN1C	REAL250004753414	0	34	-1.0	-55.09	300.14	1.61	-53.48
COCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004753415	0	33	-1.0	-50.33	304.53	-0.32	-50.65
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004753416	0	32	-1.0	-56.83	289.15	2.78	-54.05
CCC(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=C(F)C=C1	REAL250004753417	0	36	-1.0	-47.35	311.30	4.08	-43.27
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(OC(F)F)=C1	REAL250004753418	0	31	-1.0	-59.02	291.73	-1.18	-60.20
CC1=C(CC(=O)[N-]S(=O)(=O)C(C)C)C2=CC=CC=C2O1	REAL250004753419	0	36	-1.0	-53.98	316.68	3.96	-50.02
CCC(C(=O)[N-]S(=O)(=O)C(C)C)C1CCC(C)CC1	REAL250004753420	0	45	-1.0	-49.24	341.90	5.39	-43.85
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(C)C)O1	REAL250004753421	0	34	-1.0	-52.49	304.37	3.13	-49.36
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)N=C1Cl	REAL250004753422	0	30	-1.0	-52.15	287.40	0.17	-51.98
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NN=CO2)=C1	REAL250004753423	0	32	-1.0	-61.09	296.93	-1.85	-62.94
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CN=C2)=C1	REAL250004753424	0	33	-1.0	-49.28	299.37	3.93	-45.35
CCSC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=N1	REAL250004753425	0	33	-1.0	-50.63	305.90	2.54	-48.09
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004753426	0	34	-1.0	-52.25	296.01	2.11	-50.14
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004753427	0	29	-1.0	-56.59	267.44	1.01	-55.58
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004753427	1	29	-1.0	-44.40	266.19	1.27	-43.13
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004753428	0	28	-1.0	-46.44	260.66	-1.16	-47.60
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004753429	0	33	-1.0	-52.49	300.04	3.33	-49.16
CCCOC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753430	0	40	-1.0	-51.29	341.01	3.89	-47.40
COC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753431	0	32	-1.0	-51.10	295.94	1.10	-50.00
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCC2)N=C1	REAL250004753432	0	38	-1.0	-49.92	319.51	2.20	-47.72
CC(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CN=C1	REAL250004753433	0	34	-1.0	-49.08	304.78	1.73	-47.35
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004753434	0	34	-1.0	-57.46	293.14	0.75	-56.71
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(C)C)N=C1C	REAL250004753435	0	34	-1.0	-53.54	291.77	0.19	-53.35
CC(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=C1	REAL250004753436	0	30	-1.0	-57.29	280.50	3.58	-53.71
CCC1CCCCC1OCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753437	0	43	-1.0	-52.44	342.48	4.06	-48.38
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC([N+](=O)[O-])=C1	REAL250004753438	0	32	-1.0	-49.58	296.37	3.54	-46.04
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C(C)(C)C)C=C1	REAL250004753439	0	42	-1.0	-49.60	344.61	5.15	-44.45
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753440	0	36	-1.0	-49.32	311.04	4.31	-45.01
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)OC(C2CC2)=N1	REAL250004753441	0	33	-1.0	-50.87	294.33	-0.21	-51.08
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2COCC2=C1	REAL250004753442	0	35	-1.0	-48.89	304.12	2.17	-46.72
CC(C)S(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004753443	0	41	-1.0	-49.32	323.79	3.59	-45.73
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004753444	0	32	-1.0	-48.70	288.80	0.87	-47.83
CC(C)S(=O)(=O)[N-]C(=O)CC1CCOC(C)(C)C1	REAL250004753445	0	40	-1.0	-47.62	314.05	1.83	-45.79
CC(C)S(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CO1	REAL250004753446	0	31	-1.0	-48.34	286.98	-1.35	-49.69
CC(C)S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004753447	0	33	-1.0	-48.12	274.63	-2.16	-50.28
CC(C)C(C(=O)[N-]S(=O)(=O)C(C)C)[NH+]1CCCCC1	REAL250004753448	0	45	0.0	-39.11	335.98	4.28	-34.83
CC(C)C(C(=O)[N-]S(=O)(=O)C(C)C)N1CCCCC1	REAL250004753448	1	44	-1.0	-50.38	329.95	2.78	-47.60
CCC(C(=O)[N-]S(=O)(=O)C(C)C)[NH+](CC)CC	REAL250004753449	0	41	0.0	-35.68	309.98	2.88	-32.80
CC1=CC(Cl)=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1C	REAL250004753450	0	33	-1.0	-53.81	297.34	3.97	-49.84
CC(C)C1CC(CC(=O)[N-]S(=O)(=O)C(C)C)CCO1	REAL250004753451	0	43	-1.0	-47.00	330.17	2.69	-44.31
CC(C)S(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004753452	0	28	-1.0	-55.55	266.66	-2.97	-58.52
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004753453	0	35	-1.0	-50.72	304.48	3.35	-47.37
CCC1CC(CC(=O)[N-]S(=O)(=O)C(C)C)CCO1	REAL250004753454	0	40	-1.0	-47.35	321.26	2.27	-45.08
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004753455	0	30	-1.0	-58.74	272.84	1.45	-57.29
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004753456	0	39	-1.0	-46.62	286.37	3.57	-43.05
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004753457	0	27	-1.0	-48.41	267.77	-0.45	-48.86
COC(=O)C1=NOC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753458	0	29	-1.0	-43.59	279.92	0.18	-43.41
CCC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=NN1C	REAL250004753459	0	33	-1.0	-59.86	290.99	1.17	-58.69
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004753460	0	30	-1.0	-53.88	276.94	-0.22	-54.10
CC(C)S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004753461	0	33	-1.0	-48.55	274.82	-2.43	-50.98
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004753462	0	30	-1.0	-52.48	277.37	0.77	-51.71
CC(C)S(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004753463	0	39	-1.0	-50.33	305.20	3.35	-46.98
CCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004753464	0	33	-1.0	-51.35	293.45	1.56	-49.79
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004753465	0	33	-1.0	-51.42	287.76	2.78	-48.64
CC(C)S(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004753466	0	33	-1.0	-50.16	285.08	3.38	-46.78
CC(C)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004753467	0	33	-1.0	-50.23	285.31	3.33	-46.90
CCC1CC(C(=O)[N-]S(=O)(=O)C(C)C)CCO1	REAL250004753468	0	37	-1.0	-49.50	303.58	1.56	-47.94
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004753469	0	36	-1.0	-51.19	308.80	2.37	-48.82
CC(C)OCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753470	0	36	-1.0	-49.96	305.44	1.43	-48.53
CC1=NN(C(C)(C)C)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753471	0	39	-1.0	-53.83	328.17	2.55	-51.28
CC(C)OC1=CN=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004753472	0	35	-1.0	-48.97	310.83	-1.19	-50.16
COCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C)=N1	REAL250004753473	0	37	-1.0	-51.49	323.51	0.46	-51.03
CC(C)S(=O)(=O)[N-]C(=O)C12CC(C3=CC=CC=C3)(C1)C2	REAL250004753474	0	38	-1.0	-51.19	325.85	5.38	-45.81
CC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004753475	0	32	-1.0	-57.87	283.05	-1.05	-58.92
CC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004753476	0	34	-1.0	-49.88	290.73	3.89	-45.99
COC1=CC=C2CCC(C(=O)[N-]S(=O)(=O)C(C)C)C2=C1	REAL250004753477	0	38	-1.0	-52.07	319.99	3.22	-48.85
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753478	0	37	-1.0	-58.58	304.37	2.05	-56.53
CCN1C=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004753479	0	32	-1.0	-65.33	294.98	2.16	-63.17
CC1=CSC(C(=O)[N-]S(=O)(=O)C(C)C)=C1Cl	REAL250004753480	0	27	-1.0	-51.51	270.53	2.31	-49.20
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004753481	0	37	-1.0	-52.83	311.49	4.88	-47.95
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004753482	0	32	-1.0	-51.39	283.98	1.86	-49.53
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004753483	0	24	-1.0	-48.75	253.83	1.73	-47.02
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004753484	0	31	-1.0	-48.94	278.96	1.65	-47.29
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2NC(=O)NC2=C1	REAL250004753485	0	34	-1.0	-49.28	304.19	-0.35	-49.63
CCCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753486	0	36	-1.0	-62.64	312.47	2.50	-60.14
CC1=CN2C=CN=C(C(=O)[N-]S(=O)(=O)C(C)C)C2=N1	REAL250004753487	0	32	-1.0	-67.55	290.10	1.70	-65.85
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(F)(F)F)N=C1	REAL250004753488	0	30	-1.0	-51.59	289.56	1.34	-50.25
CC(=O)NC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1C	REAL250004753489	0	37	-1.0	-53.21	314.72	2.05	-51.16
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004753490	0	24	-1.0	-49.42	253.96	1.77	-47.65
CC(C)S(=O)(=O)[N-]C(=O)CCCCC1=NNN=C1	REAL250004753491	0	35	-1.0	-49.92	306.34	0.30	-49.62
CC(C)S(=O)(=O)[N-]C(=O)CCCCC1=CNN=N1	REAL250004753491	1	35	-1.0	-54.17	306.43	0.37	-53.80
COC1CCC(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004753492	0	37	-1.0	-53.31	296.23	1.22	-52.09
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1(C)C	REAL250004753493	0	41	-1.0	-48.73	316.04	2.67	-46.06
CCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753494	0	44	-1.0	-50.63	343.22	4.37	-46.26
CCN1C=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004753495	0	33	-1.0	-51.82	292.50	1.52	-50.30
CC(=O)NC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753496	0	37	-1.0	-64.17	318.20	1.77	-62.40
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004753497	0	33	-1.0	-51.94	290.34	1.36	-50.58
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC(C(N)=O)C1	REAL250004753498	0	37	-1.0	-50.90	299.52	-1.12	-52.02
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753499	0	36	-1.0	-50.19	303.88	4.02	-46.17
CC(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCCC2	REAL250004753500	0	36	-1.0	-55.64	297.63	2.55	-53.09
CC(=O)[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C(C)C)C1(C)C	REAL250004753501	0	38	-1.0	-55.60	310.11	2.72	-52.88
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753502	0	34	-1.0	-59.29	294.49	3.35	-55.94
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004753503	0	30	-1.0	-54.29	281.92	2.59	-51.70
CC1=C(C)C=C2OC(C(=O)[N-]S(=O)(=O)C(C)C)=CC2=C1	REAL250004753504	0	36	-1.0	-53.71	314.23	3.79	-49.92
CC(C)S(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2F)CC1	REAL250004753505	0	37	-1.0	-58.28	323.45	4.84	-53.44
CC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)C(C)C)CCC1	REAL250004753506	0	40	-1.0	-52.01	324.40	4.80	-47.21
COCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753507	0	34	-1.0	-47.68	297.22	0.43	-47.25
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753508	0	37	-1.0	-51.93	304.85	1.43	-50.50
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004753509	0	39	-1.0	-49.45	309.37	3.68	-45.77
CC1=CC2=C(C=C1C)C(C(=O)[N-]S(=O)(=O)C(C)C)CO2	REAL250004753510	0	38	-1.0	-53.77	320.31	3.07	-50.70
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C=N1	REAL250004753511	0	30	-1.0	-54.74	280.88	-0.09	-54.83
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C(C)N=C1C	REAL250004753512	0	37	-1.0	-46.41	315.28	2.13	-44.28
COCCN1C=CC(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004753513	0	34	-1.0	-57.62	304.85	-0.19	-57.81
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=NN1C	REAL250004753514	0	31	-1.0	-57.07	273.36	-1.71	-58.78
C=CCSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753515	0	35	-1.0	-55.94	316.02	4.62	-51.32
CC(C)S(=O)(=O)[N-]C(=O)C1(CC2=CC=C(F)C=C2)CC1	REAL250004753516	0	37	-1.0	-52.72	327.46	4.93	-47.79
CC(C)S(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004753517	0	29	-1.0	-42.85	274.97	2.07	-40.78
CCCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C)=N1	REAL250004753518	0	39	-1.0	-52.85	333.07	2.90	-49.95
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NN1C	REAL250004753519	0	33	-1.0	-53.07	289.72	2.68	-50.39
COC1(C(=O)[N-]S(=O)(=O)C(C)C)CCCCC1	REAL250004753520	0	37	-1.0	-49.64	294.70	1.46	-48.18
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753521	0	37	-1.0	-53.64	296.75	2.28	-51.36
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004753522	0	29	-1.0	-53.18	267.89	0.08	-53.10
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)OC(CC2CC2)=N1	REAL250004753523	0	36	-1.0	-50.07	315.97	0.51	-49.56
CCOC1CC(CC(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004753524	0	37	-1.0	-52.69	311.52	1.85	-50.84
CC(C)S(=O)(=O)[N-]C(=O)C1=NNC2=C1CCCCC2	REAL250004753525	0	37	-1.0	-58.66	301.13	1.42	-57.24
CC(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCCC2=NN1	REAL250004753525	1	37	-1.0	-49.31	301.15	1.40	-47.91
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=C2)N=C1	REAL250004753526	0	33	-1.0	-47.97	298.82	3.96	-44.01
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753527	0	42	0.0	-38.86	325.28	3.54	-35.32
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753527	1	42	0.0	-39.66	316.76	3.33	-36.33
CCCN1CCCCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753527	1	41	-1.0	-52.21	322.45	1.34	-50.87
CCN(CC)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004753528	0	40	-1.0	-52.73	337.88	4.01	-48.72
CC(=O)[C@@H]1C[C@H](CC(=O)[N-]S(=O)(=O)C(C)C)C1(C)C	REAL250004753529	0	41	-1.0	-49.22	331.22	3.47	-45.75
C=CCC(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004753530	0	37	-1.0	-50.10	317.96	4.64	-45.46
COC1=NC=C(C=CC(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004753531	0	33	-1.0	-49.61	299.98	-1.90	-51.51
COCC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753532	0	37	-1.0	-50.09	323.22	2.59	-47.50
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004753533	0	33	-1.0	-46.98	289.81	1.21	-45.77
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC2=C1OCO2	REAL250004753534	0	36	-1.0	-52.83	315.62	2.33	-50.50
CCOC1=NC(C(=O)[N-]S(=O)(=O)C(C)C)=CO1	REAL250004753535	0	30	-1.0	-51.35	278.06	-3.42	-54.77
CC(C)S(=O)(=O)[N-]C(=O)C1CCCCS1(=O)=O	REAL250004753536	0	33	-1.0	-64.31	289.86	-1.50	-65.81
CC(C)S(=O)(=O)[N-]C(=O)[C@H](C)OCC1=CC=CC=C1	REAL250004753537	0	37	-1.0	-53.66	323.09	3.81	-49.85
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004753538	0	34	-1.0	-55.39	300.67	1.39	-54.00
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC(Cl)=N1	REAL250004753539	0	29	-1.0	-45.75	279.42	1.54	-44.21
CC1=C(C)C=C2C(C(=O)[N-]S(=O)(=O)C(C)C)=COC2=C1	REAL250004753540	0	36	-1.0	-57.42	312.89	3.73	-53.69
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004753541	0	28	-1.0	-58.71	269.02	2.53	-56.18
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753542	0	44	0.0	-39.43	347.69	4.29	-35.14
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753542	1	44	0.0	-39.42	347.70	4.29	-35.13
CCCCCCN(C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753542	1	43	-1.0	-48.07	345.86	2.03	-46.04
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753543	0	37	-1.0	-60.70	307.74	2.22	-58.48
COC1=CC=C(F)C=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753544	0	34	-1.0	-51.53	303.11	2.25	-49.28
CC(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=N1	REAL250004753545	0	34	-1.0	-53.01	306.51	1.82	-51.19
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004753546	0	33	-1.0	-50.15	285.07	3.38	-46.77
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(S(C)=O)=C1	REAL250004753547	0	32	-1.0	-52.19	297.97	0.87	-51.32
COC(=O)CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753548	0	36	-1.0	-59.38	322.73	3.72	-55.66
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2=NNC=N2)C=C1	REAL250004753549	0	33	-1.0	-56.52	301.07	3.12	-53.40
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2=NN=CN2)C=C1	REAL250004753549	1	33	-1.0	-57.88	299.51	3.45	-54.43
CC(C)S(=O)(=O)[N-]C(=O)C(C)NC(=O)CC(C)(C)C	REAL250004753550	0	42	-1.0	-45.20	341.11	1.06	-44.14
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004753551	0	32	-1.0	-48.63	290.45	-2.07	-50.70
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004753552	0	28	-1.0	-45.68	282.20	3.04	-42.64
C=CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004753553	0	40	-1.0	-51.17	340.32	5.37	-45.80
CCC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CN(C)C1=O	REAL250004753554	0	36	-1.0	-47.37	312.42	2.51	-44.86
CC(C)S(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004753555	0	27	-1.0	-47.78	270.53	2.44	-45.34
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753556	0	32	-1.0	-57.21	284.72	1.66	-55.55
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004753557	0	36	-1.0	-56.56	304.60	2.81	-53.75
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)C(C)C)CCC2=C1	REAL250004753558	0	38	-1.0	-54.85	322.25	4.39	-50.46
CCC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753559	0	40	-1.0	-51.77	333.51	5.45	-46.32
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753560	0	31	-1.0	-49.40	280.21	3.13	-46.27
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004753561	0	33	-1.0	-47.91	281.43	2.54	-45.37
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1C#N	REAL250004753562	0	31	-1.0	-51.51	285.73	3.17	-48.34
CC(C)S(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004753563	0	31	-1.0	-62.28	283.76	0.08	-62.20
CC(C)S(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004753564	0	28	-1.0	-50.99	267.89	1.63	-49.36
CC(C)S(=O)(=O)[N-]C(=O)C1C2C3CC4C5CC(C2C35)C41	REAL250004753565	0	40	-1.0	-54.81	303.90	4.48	-50.33
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753566	0	39	-1.0	-48.63	298.30	3.38	-45.25
COC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)C(C)C)C2=C1	REAL250004753567	0	34	-1.0	-60.91	303.35	1.80	-59.11
CC(C)S(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004753568	0	34	-1.0	-52.07	294.46	4.14	-47.93
CC(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004753569	0	36	-1.0	-54.02	293.09	3.12	-50.90
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CN=N2)=C1	REAL250004753570	0	32	-1.0	-57.21	293.34	0.38	-56.83
CC(C)S(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004753571	0	40	0.0	-56.26	318.76	3.61	-52.65
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(N(C)C)=C1	REAL250004753572	0	41	-1.0	-50.09	342.08	4.09	-46.00
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004753573	0	27	-1.0	-45.52	275.67	2.56	-42.96
CC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C2CC2)=N1	REAL250004753574	0	35	-1.0	-47.45	304.74	2.51	-44.94
CC1=CC=C2C(C(=O)[N-]S(=O)(=O)C(C)C)=CSC2=C1	REAL250004753575	0	33	-1.0	-55.58	301.64	4.14	-51.44
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753576	0	30	-1.0	-49.53	275.65	3.34	-46.19
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004753577	0	29	-1.0	-56.08	272.84	0.53	-55.55
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NN(C)C=C21	REAL250004753578	0	37	-1.0	-51.90	305.87	2.42	-49.48
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C(C#N)O1	REAL250004753579	0	28	-1.0	-43.37	267.47	1.44	-41.93
CC(C)S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004753580	0	33	-1.0	-45.91	284.52	2.68	-43.23
CC(C)S(=O)(=O)[N-]C(=O)CC1CC(C2=CC=CC=C2)C1	REAL250004753581	0	40	-1.0	-49.31	332.88	5.44	-43.87
CC(C)S(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004753582	0	40	-1.0	-48.60	323.22	2.19	-46.41
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004753583	0	37	-1.0	-54.64	311.75	4.82	-49.82
CSC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753584	0	31	-1.0	-52.50	291.80	3.34	-49.16
COC(C(=O)[N-]S(=O)(=O)C(C)C)C1=CN(C)N=C1	REAL250004753585	0	34	-1.0	-55.88	304.01	0.66	-55.22
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=C1C	REAL250004753586	0	35	-1.0	-49.25	303.27	3.39	-45.86
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004753587	0	30	-1.0	-44.38	276.33	1.46	-42.92
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC(C2CC2)=N1	REAL250004753588	0	33	-1.0	-50.80	300.76	2.14	-48.66
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=CC=C12	REAL250004753589	0	33	-1.0	-50.81	292.98	4.49	-46.32
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004753590	0	30	-1.0	-46.45	265.25	1.89	-44.56
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1=COC=C1	REAL250004753591	0	34	-1.0	-55.94	306.62	1.54	-54.40
CC1=NC(CC(=O)[N-]S(=O)(=O)C(C)C)=C(C)S1	REAL250004753592	0	32	-1.0	-53.16	294.65	1.23	-51.93
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1C1CC1	REAL250004753593	0	38	-1.0	-53.93	323.50	3.70	-50.23
CC1=CSC(CCC(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004753594	0	32	-1.0	-48.98	296.38	1.34	-47.64
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C2=CC=NC=C2)C=C1	REAL250004753595	0	33	-1.0	-57.53	300.54	1.57	-55.96
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C2=CC=[NH+]C=C2)C=C1	REAL250004753595	1	34	0.0	-80.89	303.91	2.03	-78.86
CC(=O)N[C@H](CC1CCC1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753596	0	40	-1.0	-59.84	326.72	2.22	-57.62
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C(C)C)[NH+](C)C	REAL250004753597	0	38	0.0	-42.19	294.54	2.46	-39.73
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C(C)C)N(C)C	REAL250004753597	1	37	-1.0	-46.63	288.57	0.09	-46.54
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004753598	0	31	-1.0	-47.25	282.24	0.85	-46.40
CC(C)C(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CN=C1	REAL250004753599	0	38	-1.0	-50.92	311.63	3.26	-47.66
CC(C)S(=O)(=O)[N-]C(=O)C1C(C)C1C1=CC=CC=C1	REAL250004753600	0	37	-1.0	-51.75	312.23	4.65	-47.10
CC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F	REAL250004753601	0	32	-1.0	-40.68	276.53	1.89	-38.79
COC(=O)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004753602	0	39	-1.0	-49.47	325.22	3.02	-46.45
CCSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753603	0	32	-1.0	-55.19	296.32	0.57	-54.62
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004753604	0	30	-1.0	-60.73	283.08	1.08	-59.65
CC(C)S(=O)(=O)[N-]C(=O)C(C)N(C)CC(F)(F)F	REAL250004753605	0	34	-1.0	-50.19	291.64	-0.01	-50.20
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=C(F)C=C12	REAL250004753606	0	34	-1.0	-63.71	306.31	3.95	-59.76
CC(C)S(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004753607	0	33	-1.0	-52.98	293.28	-0.52	-53.50
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004753608	0	31	-1.0	-49.84	278.78	-0.01	-49.85
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=C2	REAL250004753609	0	37	-1.0	-48.56	310.22	2.24	-46.32
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004753610	0	34	-1.0	-48.99	302.48	4.30	-44.69
CC1=NC2=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=C2O1	REAL250004753611	0	32	-1.0	-55.25	289.60	-0.10	-55.35
CC1=NC2=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CC=C2O1	REAL250004753612	0	32	-1.0	-65.08	288.96	0.15	-64.93
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCOCC1	REAL250004753613	0	40	-1.0	-50.43	307.43	1.45	-48.98
CC(C)S(=O)(=O)[N-]C(=O)C1CCCN1C1=CC=CC=C1	REAL250004753614	0	39	-1.0	-56.05	319.23	2.73	-53.32
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(F)=C1Cl	REAL250004753615	0	30	-1.0	-56.01	285.19	3.42	-52.59
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004753616	0	40	-1.0	-51.12	304.68	3.81	-47.31
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CO1	REAL250004753617	0	33	-1.0	-53.08	287.99	2.35	-50.73
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753618	0	32	-1.0	-50.68	283.92	1.86	-48.82
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1F	REAL250004753619	0	31	-1.0	-56.90	286.31	0.78	-56.12
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004753620	0	26	-1.0	-45.05	257.61	0.92	-44.13
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004753621	0	35	-1.0	-55.97	296.87	2.66	-53.31
CC(C)S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004753622	0	30	-1.0	-53.63	276.73	-1.02	-54.65
CSC1(C(=O)[N-]S(=O)(=O)C(C)C)CCC1	REAL250004753623	0	31	-1.0	-47.54	276.74	2.35	-45.19
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)O1	REAL250004753624	0	29	-1.0	-47.39	273.56	0.82	-46.57
CC(C)S(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004753625	0	33	-1.0	-48.98	293.19	2.93	-46.05
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753626	0	33	-1.0	-59.23	293.78	2.15	-57.08
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CN21	REAL250004753627	0	34	-1.0	-45.09	292.73	2.70	-42.39
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2(C)C	REAL250004753628	0	38	-1.0	-62.28	321.87	4.06	-58.22
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C(N)=O	REAL250004753629	0	37	-1.0	-63.25	315.50	0.42	-62.83
CC(C)S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004753630	0	30	-1.0	-48.68	276.93	0.20	-48.48
CC(C)S(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004753631	0	39	-1.0	-47.61	316.44	3.87	-43.74
CC(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004753632	0	35	-1.0	-45.77	295.22	2.14	-43.63
COC1CCCC(CC(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004753633	0	40	-1.0	-52.37	318.37	2.26	-50.11
CC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004753634	0	31	-1.0	-49.09	280.08	3.45	-45.64
CC1=NC2=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C2N1C	REAL250004753635	0	36	-1.0	-55.91	313.74	3.35	-52.56
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C#N)C=C1	REAL250004753636	0	37	-1.0	-54.38	322.55	4.20	-50.18
CC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C1CCCCC1	REAL250004753637	0	45	-1.0	-46.47	330.74	4.40	-42.07
CC(C)S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004753638	0	32	-1.0	-50.51	273.46	0.22	-50.29
CC(C)CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753639	0	39	-1.0	-52.70	319.87	4.84	-47.86
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C2CCCCC2)C=C1	REAL250004753640	0	40	-1.0	-58.04	331.51	3.14	-54.90
CCOC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753641	0	36	-1.0	-58.15	314.24	1.62	-56.53
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC(F)=C(F)C=C1F	REAL250004753642	0	30	-1.0	-45.75	286.31	3.02	-42.73
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C(Cl)=C1	REAL250004753643	0	33	-1.0	-50.03	303.80	3.97	-46.06
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C(F)F)=C1	REAL250004753644	0	33	-1.0	-53.07	302.32	3.80	-49.27
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004753645	0	35	-1.0	-53.28	305.31	0.42	-52.86
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C(C)C=C1Cl	REAL250004753646	0	33	-1.0	-47.63	297.45	3.96	-43.67
CC(C)S(=O)(=O)[N-]C(=O)COC1CCC(C)CC1	REAL250004753647	0	40	-1.0	-53.27	323.63	3.42	-49.85
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004753648	0	28	-1.0	-50.84	268.79	0.02	-50.82
CC(C)S(=O)(=O)[N-]C(=O)CC(CC#N)C1=CC=CC=C1	REAL250004753649	0	37	-1.0	-46.17	323.14	4.42	-41.75
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004753650	0	32	-1.0	-57.20	286.84	3.10	-54.10
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753651	0	33	-1.0	-62.12	290.81	1.38	-60.74
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1=CC=CC=C1	REAL250004753652	0	34	-1.0	-52.49	301.33	3.98	-48.51
CC(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CN(C)N=C1	REAL250004753653	0	35	-1.0	-51.37	314.78	1.36	-50.01
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753654	0	36	-1.0	-50.92	298.80	1.87	-49.05
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004753655	0	34	-1.0	-52.02	302.70	-0.35	-52.37
CC1=CC=CC(Cl)=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753656	0	33	-1.0	-50.41	299.47	3.78	-46.63
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(C)C)=C1Cl	REAL250004753657	0	33	-1.0	-50.62	301.12	3.89	-46.73
CC(C)S(=O)(=O)[N-]C(=O)CCC(=O)OC(C)(C)C	REAL250004753658	0	38	-1.0	-46.51	318.51	2.70	-43.81
CCOC(=O)C1(CC(=O)[N-]S(=O)(=O)C(C)C)CCC1	REAL250004753659	0	39	-1.0	-55.77	326.81	3.27	-52.50
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004753660	0	29	-1.0	-48.43	268.88	-3.04	-51.47
CC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004753661	0	24	-1.0	-50.99	243.18	0.74	-50.25
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(Cl)=C1	REAL250004753662	0	30	-1.0	-53.00	279.70	3.42	-49.58
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)N=C1	REAL250004753663	0	33	-1.0	-54.70	291.44	0.47	-54.23
CC(C)S(=O)(=O)[N-]C(=O)C1CCN(CC(F)F)CC1	REAL250004753664	0	38	-1.0	-52.66	308.44	0.43	-52.23
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004753665	0	39	0.0	-67.53	324.37	4.15	-63.38
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004753666	0	30	-1.0	-47.14	277.79	-0.25	-47.39
CCOC1(C(=O)[N-]S(=O)(=O)C(C)C)CCCC1	REAL250004753667	0	37	-1.0	-49.88	299.72	1.64	-48.24
CC(C)S(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004753668	0	31	-1.0	-58.56	284.51	-2.26	-60.82
CC[C@H](C)[C@H](NC(C)=O)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753669	0	39	-1.0	-59.18	315.42	1.80	-57.38
CC(C)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004753670	0	31	-1.0	-55.97	273.84	2.06	-53.91
CC(C)S(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004753671	0	32	-1.0	-54.75	280.14	0.20	-54.55
CC1=CN=C(COCC(=O)[N-]S(=O)(=O)C(C)C)O1	REAL250004753672	0	33	-1.0	-57.12	300.28	-1.36	-58.48
COCC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004753673	0	30	-1.0	-50.88	287.78	-0.94	-51.82
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)N=C(C(C)C)O1	REAL250004753674	0	35	-1.0	-53.49	306.89	-0.38	-53.87
CC(C)S(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004753675	0	41	-1.0	-47.98	327.86	3.90	-44.08
CC1=CC=NC2=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C12	REAL250004753676	0	35	-1.0	-53.12	304.83	3.21	-49.91
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(F)=C1	REAL250004753677	0	31	-1.0	-48.23	290.77	3.50	-44.73
COC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)C(C)C)CC2)=C1	REAL250004753678	0	38	-1.0	-53.54	317.81	3.91	-49.63
CCC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)C(C)C)C2=C1	REAL250004753679	0	36	-1.0	-57.76	317.02	3.90	-53.86
CC(C)S(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004753680	0	39	-1.0	-50.15	319.47	1.82	-48.33
CC(C)OC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753681	0	36	-1.0	-58.42	313.02	1.89	-56.53
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC2CCCCC21	REAL250004753682	0	43	-1.0	-50.65	327.69	4.61	-46.04
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004753683	0	34	-1.0	-51.59	296.32	4.19	-47.40
CC(C)S(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004753684	0	40	-1.0	-49.89	318.93	4.82	-45.07
CC1=NN=C(COCC(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004753685	0	32	-1.0	-57.01	303.82	-0.07	-57.08
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2N=CSC2=C1	REAL250004753686	0	32	-1.0	-50.20	299.30	2.25	-47.95
CC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004753687	0	24	-1.0	-51.10	250.67	1.70	-49.40
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C(C(C)C)O1	REAL250004753688	0	36	-1.0	-51.96	312.53	3.18	-48.78
CC(C)S(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004753689	0	33	-1.0	-53.03	296.07	3.23	-49.80
CC(C)S(=O)(=O)[N-]C(=O)COCC1=CC=NN1C	REAL250004753690	0	34	-1.0	-54.72	303.46	0.83	-53.89
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CC=C21	REAL250004753691	0	36	-1.0	-49.15	307.58	3.61	-45.54
CC1=NC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753692	0	29	-1.0	-44.80	273.90	1.52	-43.28
CCCC1=NC(C(=O)[N-]S(=O)(=O)C(C)C)=CO1	REAL250004753693	0	32	-1.0	-52.59	287.99	-1.03	-53.62
CC(C)S(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004753694	0	33	-1.0	-52.68	298.11	-0.25	-52.93
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004753695	0	31	0.0	-58.12	276.20	4.18	-53.94
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004753695	1	30	-1.0	-48.30	272.78	3.67	-44.63
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NNC=N2)=C1	REAL250004753696	0	33	-1.0	-61.80	300.89	3.15	-58.65
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NN=CN2)=C1	REAL250004753696	1	33	-1.0	-67.27	299.38	3.47	-63.80
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(OCC#N)=C1	REAL250004753697	0	35	-1.0	-54.75	319.12	2.84	-51.91
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004753698	0	31	-1.0	-50.80	277.19	0.75	-50.05
COC1(C(=O)[N-]S(=O)(=O)C(C)C)CCOCC1	REAL250004753699	0	35	-1.0	-49.59	273.61	0.70	-48.89
COCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC=N1	REAL250004753700	0	30	-1.0	-52.10	282.83	-1.08	-53.18
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004753701	0	35	-1.0	-54.60	300.89	4.67	-49.93
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)C)OC=C1	REAL250004753702	0	33	-1.0	-54.37	287.24	2.11	-52.26
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753703	0	33	-1.0	-47.09	288.35	2.13	-44.96
CC(C)S(=O)(=O)[N-]C(=O)C12C3C(=O)C4C1C1CC4C3C12	REAL250004753704	0	36	-1.0	-55.62	298.33	3.30	-52.32
COC(=O)N[C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753705	0	40	-1.0	-45.12	327.03	-0.47	-45.59
CC(C)S(=O)(=O)[N-]C(=O)CC1(C)CC1(Cl)Cl	REAL250004753706	0	30	-1.0	-47.97	289.36	2.87	-45.10
COCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753707	0	34	-1.0	-56.57	302.21	-0.46	-57.03
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004753708	0	27	-1.0	-52.80	265.63	0.30	-52.50
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2S1	REAL250004753709	0	29	-1.0	-49.32	278.73	1.85	-47.47
CC(C)S(=O)(=O)[N-]C(=O)C=CC1(C)CCOCC1	REAL250004753710	0	38	-1.0	-51.53	306.03	1.50	-50.03
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C(Cl)=N1	REAL250004753711	0	32	-1.0	-51.79	298.70	2.04	-49.75
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004753712	0	34	-1.0	-54.75	287.08	2.58	-52.17
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=NC=C1C(N)=O	REAL250004753713	0	33	-1.0	-53.96	292.84	-2.21	-56.17
CC(C)S(=O)(=O)[N-]C(=O)C1=C2OC(C)CC2=CC=C1	REAL250004753714	0	35	-1.0	-62.70	301.89	3.68	-59.02
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C(C)C)=N1	REAL250004753715	0	38	-1.0	-51.65	321.70	2.92	-48.73
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004753716	0	33	-1.0	-52.86	298.30	0.86	-52.00
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2S1	REAL250004753717	0	29	-1.0	-53.31	278.74	1.73	-51.58
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004753718	0	32	-1.0	-52.62	287.02	2.73	-49.89
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C2=C1CCC2	REAL250004753719	0	37	-1.0	-56.25	308.87	4.71	-51.54
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=NN1C(C)C	REAL250004753720	0	36	-1.0	-60.78	311.41	1.93	-58.85
CC(C)S(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004753721	0	32	-1.0	-49.74	286.66	-0.21	-49.95
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753722	0	32	-1.0	-42.51	276.37	2.64	-39.87
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753723	0	33	-1.0	-52.84	294.98	3.57	-49.27
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753724	0	35	-1.0	-48.32	306.09	2.49	-45.83
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004753725	0	31	-1.0	-46.16	279.18	1.68	-44.48
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)OC(C(C)C)=N1	REAL250004753726	0	35	-1.0	-50.34	305.17	-0.44	-50.78
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(F)F)C=C1	REAL250004753727	0	33	-1.0	-49.94	299.18	3.77	-46.17
CC(C)CC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753728	0	44	-1.0	-48.77	338.06	4.87	-43.90
CC(C)S(=O)(=O)[N-]C(=O)CC1COC2=CC=CC=C2O1	REAL250004753729	0	36	-1.0	-55.88	311.30	2.81	-53.07
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(OC(F)F)=C1	REAL250004753730	0	30	-1.0	-51.47	284.48	-0.35	-51.82
CC(C)S(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004753731	0	35	-1.0	-57.02	305.45	2.94	-54.08
CC(C)S(=O)(=O)[N-]C(=O)C1CC12CCSCC2	REAL250004753732	0	35	-1.0	-49.36	298.12	3.26	-46.10
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC=N1	REAL250004753733	0	32	-1.0	-50.12	290.23	1.25	-48.87
CC1=NC2=CC=NN2C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753734	0	32	-1.0	-47.17	282.70	2.37	-44.80
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)C(C)C)N=N1	REAL250004753735	0	31	-1.0	-52.08	288.75	-0.62	-52.70
CC(C)S(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004753736	0	34	-1.0	-52.48	291.86	-0.65	-53.13
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=NN1C	REAL250004753737	0	30	-1.0	-44.40	286.34	1.39	-43.01
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004753738	0	39	-1.0	-50.32	301.32	3.28	-47.04
CC1=CC(F)=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=C1F	REAL250004753739	0	33	-1.0	-49.47	300.53	3.57	-45.90
COC1COCCC1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753740	0	38	-1.0	-48.44	310.96	-0.25	-48.69
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753741	0	39	-1.0	-51.46	313.86	3.82	-47.64
CC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004753742	0	27	-1.0	-49.34	264.17	0.26	-49.08
CC(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004753743	0	34	-1.0	-51.32	291.77	1.88	-49.44
CC(C)S(=O)(=O)[N-]C(=O)CCCC(=O)C(C)(C)C	REAL250004753744	0	40	-1.0	-56.70	331.96	3.14	-53.56
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)OC2=CC=CC=C21	REAL250004753745	0	36	-1.0	-54.96	314.76	3.93	-51.03
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004753746	0	25	-1.0	-48.73	257.82	1.65	-47.08
C=CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753747	0	38	-1.0	-49.44	332.41	3.68	-45.76
CC(C)S(=O)(=O)[N-]C(=O)C(C)OCCC1=CC=CC=C1	REAL250004753748	0	40	-1.0	-52.20	344.11	4.65	-47.55
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004753749	0	37	-1.0	-55.03	302.94	4.66	-50.37
COC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753750	0	37	-1.0	-52.30	314.27	3.27	-49.03
CC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)CCC2	REAL250004753751	0	33	-1.0	-70.12	290.43	3.19	-66.93
CC(C)S(=O)(=O)[N-]C(=O)C1CCN(C2=CC=CC=C2)C1	REAL250004753752	0	39	-1.0	-49.88	319.92	2.34	-47.54
CC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004753753	0	31	-1.0	-62.05	273.72	0.75	-61.30
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)(F)F	REAL250004753754	0	30	-1.0	-47.11	278.56	1.83	-45.28
COC(=O)C1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753755	0	36	-1.0	-48.84	322.96	3.53	-45.31
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C(C#N)N1	REAL250004753756	0	29	-1.0	-48.25	271.26	0.88	-47.37
CC(C)S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004753757	0	31	-1.0	-55.60	274.15	0.73	-54.87
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC1C1=CC=CC=C1	REAL250004753758	0	40	-1.0	-52.95	328.01	5.27	-47.68
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004753759	0	32	-1.0	-55.81	271.85	1.63	-54.18
CC[C@H](C)[C@H](NC(=O)OC)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753760	0	40	-1.0	-45.03	327.62	0.36	-44.67
CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)C(C)C)C(C)(C)C	REAL250004753761	0	39	-1.0	-45.89	312.46	0.89	-45.00
CC(C)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004753762	0	30	-1.0	-46.16	269.35	2.27	-43.89
CC(C)S(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004753763	0	33	-1.0	-53.49	292.62	1.32	-52.17
CCN1N=C(C)C(CC(=O)[N-]S(=O)(=O)C(C)C)=C1C	REAL250004753764	0	39	-1.0	-53.10	330.83	2.49	-50.61
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2N=C1	REAL250004753765	0	32	-1.0	-51.18	293.57	2.71	-48.47
CC1=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=NN1C	REAL250004753766	0	33	-1.0	-52.17	289.47	1.11	-51.06
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753767	0	30	-1.0	-47.62	278.49	1.40	-46.22
CC1=CC(C=CC(=O)[N-]S(=O)(=O)C(C)C)=CC=C1F	REAL250004753768	0	34	-1.0	-49.02	305.01	4.04	-44.98
COC1CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004753769	0	37	-1.0	-48.82	296.24	1.22	-47.60
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC(N(C)C)=C1	REAL250004753770	0	36	-1.0	-49.42	318.06	3.05	-46.37
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753771	0	32	-1.0	-55.92	283.80	-3.14	-59.06
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C2CC2)=NO1	REAL250004753772	0	33	-1.0	-49.65	298.40	2.64	-47.01
CC(C)S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004753773	0	30	-1.0	-58.40	277.97	-0.36	-58.76
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004753774	0	35	-1.0	-62.50	304.39	2.40	-60.10
CCC1=NC(C(C)C)=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753775	0	41	-1.0	-49.17	335.76	3.60	-45.57
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C2OCOC2=C1	REAL250004753776	0	36	-1.0	-49.01	311.37	1.99	-47.02
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)N=CO1	REAL250004753777	0	33	-1.0	-53.98	298.21	0.32	-53.66
CC1=NC(C(C)C)=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753778	0	38	-1.0	-49.83	317.41	2.86	-46.97
CC1=NC(C2CC2)=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753779	0	36	-1.0	-49.88	307.05	3.07	-46.81
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004753780	0	33	-1.0	-62.11	294.33	3.56	-58.55
C#CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753781	0	36	-1.0	-52.36	324.31	3.86	-48.50
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004753782	0	32	-1.0	-51.65	284.93	-0.29	-51.94
CC(C)S(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004753783	0	32	-1.0	-52.94	288.59	1.62	-51.32
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CS1	REAL250004753784	0	29	-1.0	-58.66	278.90	1.71	-56.95
CC(C)S(=O)(=O)[N-]C(=O)CC1CCCS(=O)(=O)C1	REAL250004753785	0	36	-1.0	-53.79	307.05	-0.90	-54.69
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004753786	0	37	-1.0	-50.58	286.70	3.19	-47.39
CC1=CC2=C(C(=O)[N-]S(=O)(=O)C(C)C)C=NN2C=C1	REAL250004753787	0	33	-1.0	-60.18	293.93	2.60	-57.58
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CN1C(C)C	REAL250004753788	0	37	-1.0	-57.60	311.29	3.61	-53.99
CC(C)S(=O)(=O)[N-]C(=O)C(F)=CC1CCCCC1	REAL250004753789	0	37	-1.0	-47.53	310.11	3.82	-43.71
CC(C)S(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004753790	0	33	-1.0	-53.16	294.79	1.17	-51.99
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C(N)=O)C=C1	REAL250004753791	0	37	-1.0	-51.95	324.09	0.46	-51.49
CC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004753792	0	26	-1.0	-55.20	254.16	0.85	-54.35
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004753793	0	30	-1.0	-55.60	273.05	-0.99	-56.59
CC(C)S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004753794	0	24	-1.0	-55.99	242.06	1.27	-54.72
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753795	0	36	-1.0	-49.32	295.43	0.79	-48.53
CC(C)S(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004753796	0	32	-1.0	-59.90	281.81	-0.49	-60.39
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)CCCC2=C1	REAL250004753797	0	36	-1.0	-52.07	310.87	3.84	-48.23
COC1CCCCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753798	0	37	-1.0	-52.02	301.61	2.31	-49.71
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004753799	0	27	-1.0	-48.58	264.96	2.78	-45.80
CC(C)S(=O)(=O)[N-]C(=O)CCN1N=CN(C)C1=O	REAL250004753800	0	33	-1.0	-58.69	298.03	1.79	-56.90
CC1=CC=C2SN=C(C(=O)[N-]S(=O)(=O)C(C)C)C2=C1	REAL250004753801	0	32	-1.0	-56.63	296.33	2.78	-53.85
CC(C)S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004753802	0	31	-1.0	-53.36	279.77	0.83	-52.53
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004753803	0	29	-1.0	-49.83	270.31	0.79	-49.04
COC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753804	0	31	-1.0	-50.53	291.98	2.09	-48.44
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004753805	0	29	-1.0	-47.23	274.56	0.86	-46.37
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C(C)C)N=N1	REAL250004753806	0	32	-1.0	-52.89	285.73	-0.18	-53.07
CC(C)S(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004753807	0	34	-1.0	-57.28	288.61	1.18	-56.10
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(C)C)O1	REAL250004753808	0	32	-1.0	-50.31	284.60	-1.08	-51.39
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2=CC=NC=C2)N=C1	REAL250004753809	0	33	-1.0	-49.93	301.27	1.63	-48.30
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL250004753809	1	34	0.0	-69.25	304.64	2.09	-67.16
CC(C)S(=O)(=O)[N-]C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004753810	0	28	-1.0	-51.97	273.31	1.08	-50.89
CC1=CC2=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)N=C2C=C1	REAL250004753811	0	35	-1.0	-57.23	309.23	3.20	-54.03
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)N1C	REAL250004753812	0	34	-1.0	-48.77	301.37	2.64	-46.13
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1F	REAL250004753813	0	30	-1.0	-51.26	289.79	3.41	-47.85
CC(C)OC(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004753814	0	40	-1.0	-54.37	338.54	4.41	-49.96
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004753815	0	30	-1.0	-51.80	272.45	-0.90	-52.70
CC(C)S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004753816	0	33	-1.0	-48.73	275.05	2.38	-46.35
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004753817	0	27	-1.0	-52.49	262.82	0.63	-51.86
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004753818	0	33	-1.0	-48.10	301.66	3.56	-44.54
CC(C)S(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004753819	0	34	-1.0	-53.68	286.12	-0.55	-54.23
CC(C)S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004753820	0	31	-1.0	-46.78	270.36	2.11	-44.67
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CCCC2)C=C1	REAL250004753821	0	40	-1.0	-52.57	329.51	5.41	-47.16
CC1=CC=C2SC(C(=O)[N-]S(=O)(=O)C(C)C)=CC2=C1	REAL250004753822	0	33	-1.0	-53.54	305.32	4.29	-49.25
CC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004753823	0	29	-1.0	-56.83	264.69	-2.16	-58.99
CC(C)S(=O)(=O)[N-]C(=O)COC1=CC(F)=CC(F)=C1	REAL250004753824	0	31	-1.0	-47.11	289.90	2.80	-44.31
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CN=C2)CCCC1	REAL250004753825	0	39	-1.0	-50.77	318.30	3.36	-47.41
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2=CCCC2)C=C1	REAL250004753826	0	38	-1.0	-52.20	326.71	5.58	-46.62
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753827	0	32	-1.0	-52.66	293.56	3.90	-48.76
COCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCOCC1	REAL250004753828	0	38	-1.0	-50.09	306.08	-0.09	-50.18
CSCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753829	0	33	-1.0	-55.51	300.58	2.19	-53.32
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)N=C1	REAL250004753830	0	35	-1.0	-54.66	302.26	2.21	-52.45
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004753831	0	35	-1.0	-61.98	304.14	4.35	-57.63
CCOC(=O)C(C)(C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753832	0	38	-1.0	-44.36	316.87	2.61	-41.75
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C(F)(F)F)=C1	REAL250004753833	0	29	-1.0	-46.79	281.68	1.57	-45.22
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)C)N=CS1	REAL250004753834	0	32	-1.0	-55.28	289.55	1.16	-54.12
CC(C)S(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004753835	0	30	-1.0	-62.51	278.93	0.41	-62.10
CC(C)S(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004753836	0	36	-1.0	-49.14	305.91	4.13	-45.01
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753837	0	29	-1.0	-47.52	273.85	0.97	-46.55
CC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004753838	0	30	-1.0	-49.07	274.00	1.78	-47.29
CC1=C2SC(C(=O)[N-]S(=O)(=O)C(C)C)=CC2=CC=C1	REAL250004753839	0	33	-1.0	-54.25	304.25	4.26	-49.99
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004753840	0	30	-1.0	-49.72	278.54	0.94	-48.78
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)N1	REAL250004753841	0	31	-1.0	-47.40	289.33	0.43	-46.97
CC(C)S(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004753842	0	32	-1.0	-64.61	288.86	2.88	-61.73
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004753843	0	34	-1.0	-55.44	300.08	2.07	-53.37
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(C)C)O1	REAL250004753844	0	35	-1.0	-49.78	306.09	-0.31	-50.09
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004753845	0	32	-1.0	-50.01	284.85	1.65	-48.36
CC(C)S(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)C2	REAL250004753846	0	31	-1.0	-45.63	286.52	2.73	-42.90
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C(F)F)C=C1	REAL250004753847	0	33	-1.0	-49.44	302.57	3.76	-45.68
CC1=NC(Cl)=CC=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753848	0	32	-1.0	-47.33	297.22	2.02	-45.31
COC(=O)C1=CC=CC(CC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753849	0	36	-1.0	-52.85	323.22	3.48	-49.37
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753850	0	36	-1.0	-51.91	296.73	0.60	-51.31
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753851	0	33	-1.0	-56.88	291.75	0.35	-56.53
CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=N1	REAL250004753852	0	38	-1.0	-49.65	318.63	3.10	-46.55
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCC(C)(C)C2=C1	REAL250004753853	0	38	-1.0	-52.99	322.82	3.21	-49.78
CC(C)S(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)CC2	REAL250004753854	0	37	-1.0	-47.23	296.89	3.28	-43.95
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=N2	REAL250004753855	0	36	-1.0	-47.26	304.52	0.89	-46.37
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CN1C	REAL250004753856	0	34	-1.0	-58.90	291.87	2.91	-55.99
CC(C)S(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004753857	0	27	-1.0	-50.96	265.44	0.82	-50.14
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL250004753858	0	37	-1.0	-46.53	317.62	2.24	-44.29
CCOC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004753859	0	36	-1.0	-48.83	322.64	3.83	-45.00
CC(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004753860	0	33	-1.0	-45.59	280.07	2.63	-42.96
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004753861	0	29	-1.0	-45.17	280.12	1.43	-43.74
CC(C)S(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004753862	0	33	-1.0	-52.58	297.50	1.39	-51.19
CC(C)S(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004753863	0	30	-1.0	-47.50	273.50	2.17	-45.33
CC(C)S(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004753864	0	33	-1.0	-53.55	297.71	1.32	-52.23
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004753865	0	34	-1.0	-56.64	301.84	4.22	-52.42
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004753866	0	34	-1.0	-51.99	300.52	2.05	-49.94
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004753867	0	33	-1.0	-50.32	291.20	2.40	-47.92
COC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753868	0	38	-1.0	-54.35	325.82	3.49	-50.86
CC(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004753869	0	34	-1.0	-48.19	285.25	-0.92	-49.11
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004753870	0	32	-1.0	-46.38	283.18	2.52	-43.86
CC(C)S(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004753871	0	37	-1.0	-51.61	308.33	2.80	-48.81
CC(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004753872	0	35	-1.0	-48.96	286.24	1.07	-47.89
CC1=NC2=CC=CC=C2C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753873	0	35	-1.0	-51.56	303.52	3.22	-48.34
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004753874	0	37	-1.0	-49.11	292.72	3.72	-45.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C2CC2)=N1	REAL250004753875	0	36	-1.0	-51.96	309.58	3.33	-48.63
CC(C)S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004753876	0	37	-1.0	-52.41	297.48	3.43	-48.98
CC(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CN(C)N=C1	REAL250004753877	0	36	-1.0	-50.85	309.30	1.87	-48.98
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(Br)=CO1	REAL250004753878	0	24	-1.0	-48.79	250.15	0.77	-48.02
COCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCCC1	REAL250004753879	0	37	-1.0	-52.82	302.21	1.84	-50.98
CC(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004753880	0	33	-1.0	-52.50	276.95	1.81	-50.69
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=NC=C1C#N	REAL250004753881	0	30	-1.0	-47.91	281.86	1.29	-46.62
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753882	0	32	-1.0	-47.06	274.97	2.71	-44.35
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753883	0	36	-1.0	-52.43	294.07	1.85	-50.58
CC(C)S(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004753884	0	39	-1.0	-51.23	308.40	3.35	-47.88
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C2CC2)C=C1	REAL250004753885	0	38	-1.0	-51.54	327.51	5.44	-46.10
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004753886	0	32	-1.0	-51.72	287.34	2.62	-49.10
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)N=C(Cl)S1	REAL250004753887	0	26	-1.0	-50.53	266.83	0.40	-50.13
CCSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753888	0	33	-1.0	-58.66	298.18	2.12	-56.54
CC(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CN(C)N=C1	REAL250004753889	0	36	-1.0	-49.61	308.49	1.94	-47.67
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C2=CC=CC=C12	REAL250004753890	0	36	-1.0	-58.22	304.83	5.02	-53.20
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004753891	0	34	-1.0	-51.56	296.31	4.19	-47.37
CC(C)S(=O)(=O)[N-]C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004753892	0	34	-1.0	-47.28	302.40	4.16	-43.12
CC1=CC=CC2=C1OC(C(=O)[N-]S(=O)(=O)C(C)C)C2	REAL250004753893	0	35	-1.0	-55.04	304.22	3.60	-51.44
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN(C)N=C2)O1	REAL250004753894	0	34	-1.0	-55.04	312.85	1.81	-53.23
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004753895	0	26	-1.0	-45.97	257.76	0.95	-45.02
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753896	0	41	-1.0	-48.79	320.24	4.38	-44.41
CC(=O)C1=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004753897	0	28	-1.0	-46.61	276.99	0.02	-46.59
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004753898	0	35	-1.0	-49.89	286.05	1.78	-48.11
CC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004753899	0	34	-1.0	-60.24	291.44	1.58	-58.66
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753900	0	36	-1.0	-47.02	293.19	0.85	-46.17
CCCCCCOC(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753901	0	42	-1.0	-51.69	349.17	3.90	-47.79
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004753902	0	33	-1.0	-52.83	275.34	2.40	-50.43
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004753903	0	32	-1.0	-56.55	283.88	1.80	-54.75
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)N=C1C	REAL250004753904	0	32	-1.0	-57.29	280.26	1.55	-55.74
CC(C)S(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004753905	0	31	-1.0	-54.42	282.76	0.76	-53.66
CC(C)S(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004753906	0	37	-1.0	-52.50	310.46	4.67	-47.83
CC1=C(CCC(=O)[N-]S(=O)(=O)C(C)C)SC=N1	REAL250004753907	0	32	-1.0	-47.48	293.32	1.36	-46.12
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004753908	0	35	-1.0	-54.98	300.58	3.77	-51.21
CC(C)S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004753909	0	30	-1.0	-47.27	269.45	2.08	-45.19
CC(C)S(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=N1	REAL250004753910	0	33	-1.0	-55.29	294.65	0.94	-54.35
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1CCCC2	REAL250004753911	0	37	-1.0	-62.90	309.80	2.23	-60.67
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCCC1	REAL250004753912	0	37	-1.0	-49.52	294.94	3.99	-45.53
COC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=NN1C	REAL250004753913	0	31	-1.0	-54.32	282.60	-0.71	-55.03
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C#N)=C1	REAL250004753914	0	35	-1.0	-53.48	316.92	4.61	-48.87
COC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004753915	0	36	-1.0	-56.32	305.78	2.38	-53.94
CCCN1CC(C(=O)[N-]S(=O)(=O)C(C)C)CC1=O	REAL250004753916	0	37	-1.0	-46.03	314.03	1.51	-44.52
COC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753917	0	38	-1.0	-56.83	324.70	3.54	-53.29
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004753918	0	32	-1.0	-46.05	296.73	1.07	-44.98
CC1=CC(Cl)=NC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753919	0	29	-1.0	-44.38	274.11	1.50	-42.88
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CN=C2)N=N1	REAL250004753920	0	32	-1.0	-52.29	296.36	0.08	-52.21
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CCC1	REAL250004753921	0	37	-1.0	-55.26	315.78	2.60	-52.66
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004753922	0	37	-1.0	-50.28	317.62	4.92	-45.36
CCCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CN1	REAL250004753923	0	34	-1.0	-57.64	293.25	2.11	-55.53
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753924	0	36	-1.0	-51.28	294.01	2.34	-48.94
COCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)N=N1	REAL250004753925	0	33	-1.0	-51.19	300.62	-1.64	-52.83
CC(C)S(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004753926	0	29	-1.0	-52.31	270.43	2.22	-50.09
CC(C)S(=O)(=O)[N-]C(=O)C(C)C(=O)OC(C)(C)C	REAL250004753927	0	38	-1.0	-54.53	315.40	3.28	-51.25
CC(C)S(=O)(=O)[N-]C(=O)CC1=NN(C)C2=CC=CC=C21	REAL250004753928	0	36	-1.0	-57.02	318.10	2.74	-54.28
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL250004753929	0	38	-1.0	-54.37	318.11	2.68	-51.69
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753930	0	30	-1.0	-49.82	266.95	2.94	-46.88
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004753931	0	30	-1.0	-61.34	271.40	1.92	-59.42
CC(C)S(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004753932	0	35	-1.0	-53.96	305.40	3.78	-50.18
COC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753933	0	32	-1.0	-58.14	296.77	1.05	-57.09
CC1=C(Cl)C(C(=O)[N-]S(=O)(=O)C(C)C)=NN1C	REAL250004753934	0	30	-1.0	-59.07	283.70	0.90	-58.17
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004753935	0	34	-1.0	-45.74	286.60	0.41	-45.33
CCN1CC(C(=O)[N-]S(=O)(=O)C(C)C)CCC1=O	REAL250004753936	0	37	-1.0	-45.63	308.31	1.35	-44.28
CC(C)S(=O)(=O)[N-]C(=O)CC1=NSC2=CC=CC=C21	REAL250004753937	0	32	-1.0	-54.08	298.89	2.86	-51.22
CC(C)S(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004753938	0	33	-1.0	-47.72	285.09	1.28	-46.44
COC1=CC2=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)N2C=C1	REAL250004753939	0	34	-1.0	-53.78	299.71	2.18	-51.60
CC1=C2OC=C(C(=O)[N-]S(=O)(=O)C(C)C)C2=CC=C1	REAL250004753940	0	33	-1.0	-56.84	295.56	3.14	-53.70
CCC(CC1=CC=CC=C1C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753941	0	42	-1.0	-51.21	336.06	5.22	-45.99
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)N=N1	REAL250004753942	0	33	-1.0	-52.04	301.26	0.61	-51.43
CC(C)S(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004753943	0	31	-1.0	-53.69	283.00	0.74	-52.95
CC(=O)NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753944	0	37	-1.0	-52.22	324.22	1.74	-50.48
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004753945	0	33	-1.0	-49.81	276.67	2.50	-47.31
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004753946	0	27	-1.0	-48.40	258.71	1.85	-46.55
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCOCC1	REAL250004753947	0	38	-1.0	-48.08	297.41	1.76	-46.32
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753948	0	30	-1.0	-50.13	275.90	-0.75	-50.88
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004753949	0	37	-1.0	-50.03	300.03	3.45	-46.58
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004753950	0	30	-1.0	-56.75	271.60	-0.33	-57.08
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C(C)C)CCCC1	REAL250004753951	0	39	-1.0	-50.38	323.66	3.37	-47.01
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004753952	0	35	-1.0	-60.80	296.73	3.46	-57.34
CC(C)S(=O)(=O)[N-]C(=O)CC1=NC(C2CC2)=NN1C	REAL250004753953	0	36	-1.0	-53.45	317.60	2.34	-51.11
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004753954	0	35	-1.0	-46.88	298.37	2.47	-44.41
CC(C)S(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004753955	0	30	-1.0	-42.78	278.92	2.36	-40.42
CC(C)S(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004753956	0	33	-1.0	-55.86	295.89	2.67	-53.19
CC(C)S(=O)(=O)[N-]C(=O)C1=C2CC(C)CCN2N=C1	REAL250004753957	0	37	-1.0	-53.95	310.01	2.19	-51.76
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OCCCC2=C1	REAL250004753958	0	38	-1.0	-51.16	322.11	3.46	-47.70
CC(C)S(=O)(=O)[N-]C(=O)C1=COC2=CC=C(F)C=C12	REAL250004753959	0	30	-1.0	-56.48	280.30	2.58	-53.90
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753960	0	36	-1.0	-47.28	300.64	1.98	-45.30
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004753961	0	34	-1.0	-49.40	300.57	1.66	-47.74
CC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004753962	0	40	-1.0	-49.01	315.73	4.33	-44.68
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CCC1	REAL250004753963	0	37	-1.0	-54.36	307.60	5.27	-49.09
CC(C)S(=O)(=O)[N-]C(=O)CCCC(=O)OC(C)(C)C	REAL250004753964	0	41	-1.0	-54.28	340.02	3.49	-50.79
CC(C)S(=O)(=O)[N-]C(=O)CN1C=CC2=CC=C(F)C=C21	REAL250004753965	0	34	-1.0	-51.55	307.98	4.37	-47.18
CC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004753966	0	32	-1.0	-58.64	282.36	-0.82	-59.46
CC(C)=CCCC(C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004753967	0	42	-1.0	-47.70	338.06	4.58	-43.12
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL250004753968	0	38	-1.0	-52.39	323.18	3.53	-48.86
CC(C)S(=O)(=O)[N-]C(=O)COCC(=O)OC(C)(C)C	REAL250004753969	0	39	-1.0	-58.16	332.39	2.53	-55.63
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004753970	0	32	-1.0	-57.35	282.29	2.68	-54.67
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)N=N1	REAL250004753971	0	30	-1.0	-52.66	279.50	-0.11	-52.77
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004753972	0	33	-1.0	-52.53	290.62	0.46	-52.07
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004753973	0	39	-1.0	-50.71	318.31	3.79	-46.92
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC2=CC=CC=C21	REAL250004753974	0	37	-1.0	-51.28	310.10	4.38	-46.90
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(=O)C1CC1	REAL250004753975	0	38	-1.0	-67.58	319.13	3.06	-64.52
CC1=CC=C(C2(C(=O)[N-]S(=O)(=O)C(C)C)CCC2)C=C1	REAL250004753976	0	40	-1.0	-51.73	325.77	5.56	-46.17
COC(=O)C12CC(C(=O)[N-]S(=O)(=O)C(C)C)(C1)C2	REAL250004753977	0	34	-1.0	-49.38	301.71	2.43	-46.95
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OC(C)(C)C	REAL250004753978	0	41	-1.0	-56.11	335.14	3.83	-52.28
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753979	0	36	-1.0	-53.34	308.48	1.93	-51.41
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004753980	0	29	-1.0	-48.02	274.14	1.36	-46.66
CC(C)S(=O)(=O)[N-]C(=O)C1=C2OCCOC2=CS1	REAL250004753981	0	30	-1.0	-57.93	279.84	0.61	-57.32
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1C(F)(F)F	REAL250004753982	0	29	-1.0	-50.76	271.68	1.39	-49.37
CC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1N1C=CC=N1	REAL250004753983	0	40	-1.0	-49.74	318.09	3.85	-45.89
CC(C)C1CCC(C)CC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753984	0	45	-1.0	-45.21	319.89	4.58	-40.63
CC(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(C#N)C=C1	REAL250004753985	0	37	-1.0	-47.64	327.04	4.47	-43.17
CC(C)S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)C1=CC=CO1	REAL250004753986	0	34	-1.0	-49.06	307.28	-0.48	-49.54
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004753987	0	39	-1.0	-54.99	322.17	4.56	-50.43
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004753988	0	34	-1.0	-54.60	295.22	4.34	-50.26
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCOC2=N1	REAL250004753989	0	32	-1.0	-56.17	286.10	-1.74	-57.91
CC(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=C(F)C=C1	REAL250004753990	0	36	-1.0	-48.82	317.71	4.48	-44.34
CC1=NN(CC(=O)[N-]S(=O)(=O)C(C)C)C(=O)N1C	REAL250004753991	0	33	-1.0	-62.75	297.78	1.20	-61.55
CC(C)S(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004753992	0	35	-1.0	-54.34	302.87	2.82	-51.52
COC1=CN2N=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C2C=C1	REAL250004753993	0	34	-1.0	-54.58	302.29	1.15	-53.43
CC(C)S(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004753994	0	42	-1.0	-48.25	322.24	4.24	-44.01
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL250004753995	0	38	-1.0	-63.57	322.17	4.34	-59.23
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N(C)C)C=N1	REAL250004753996	0	33	-1.0	-55.10	291.67	0.08	-55.02
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753997	0	33	-1.0	-50.02	287.93	2.31	-47.71
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753998	0	33	-1.0	-53.85	289.80	3.31	-50.54
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004753999	0	33	-1.0	-51.44	288.13	2.25	-49.19
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754000	0	31	-1.0	-52.38	275.49	2.42	-49.96
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)CC1	REAL250004754001	0	37	-1.0	-52.84	307.05	3.65	-49.19
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1F	REAL250004754002	0	30	-1.0	-54.17	284.46	3.26	-50.91
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004754003	0	32	-1.0	-51.84	286.74	2.77	-49.07
CC(C)S(=O)(=O)[N-]C(=O)C1=COC(S(C)(=O)=O)=C1	REAL250004754004	0	30	-1.0	-59.03	292.03	-2.26	-61.29
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2)C=N1	REAL250004754005	0	34	-1.0	-58.99	303.88	4.39	-54.60
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CN1	REAL250004754006	0	34	-1.0	-58.06	292.10	1.88	-56.18
CC(C)S(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004754007	0	40	-1.0	-50.41	316.87	4.20	-46.21
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004754008	0	37	-1.0	-49.80	308.30	4.53	-45.27
CC(C)S(=O)(=O)[N-]C(=O)COCC(C)C1=CC=CC=C1	REAL250004754009	0	40	-1.0	-51.46	340.94	4.46	-47.00
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004754010	0	35	-1.0	-50.47	281.81	3.11	-47.36
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=CC=NC=C21	REAL250004754011	0	32	-1.0	-51.27	288.66	2.74	-48.53
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C(F)=C1	REAL250004754012	0	35	-1.0	-48.42	306.46	1.83	-46.59
CC(C)S(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004754013	0	33	-1.0	-43.93	285.96	2.74	-41.19
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004754014	0	33	-1.0	-58.49	291.96	1.45	-57.04
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCCO2	REAL250004754015	0	36	-1.0	-58.92	306.51	3.13	-55.79
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754016	0	30	-1.0	-58.35	276.72	1.27	-57.08
CC(C)S(=O)(=O)[N-]C(=O)CC1=CN2CCCCC2=N1	REAL250004754017	0	37	-1.0	-62.08	311.15	3.18	-58.90
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004754018	0	30	-1.0	-53.23	285.35	1.51	-51.72
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754019	0	36	-1.0	-58.20	304.49	-0.39	-58.59
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(Cl)C=C1	REAL250004754020	0	33	-1.0	-46.89	302.05	3.86	-43.03
CC(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004754021	0	37	-1.0	-51.57	304.48	3.93	-47.64
COC(CC(=O)[N-]S(=O)(=O)C(C)C)C(F)(F)F	REAL250004754022	0	30	-1.0	-44.17	276.14	0.72	-43.45
CSCC1(CC(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004754023	0	34	-1.0	-48.18	301.44	2.97	-45.21
CC(C)S(=O)(=O)[N-]C(=O)CC1C2CC3CC(C2)CC1C3	REAL250004754024	0	44	-1.0	-51.22	321.94	4.60	-46.62
CC(C)S(=O)(=O)[N-]C(=O)C12CC3CC(C(=O)N1)C2C3	REAL250004754025	0	36	-1.0	-48.92	295.44	-0.26	-49.18
CC(C)S(=O)(=O)[N-]C(=O)CN1C=NC(C(N)=O)=N1	REAL250004754026	0	30	-1.0	-61.19	280.99	-2.29	-63.48
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CC=NC=C1	REAL250004754027	0	37	-1.0	-49.41	316.50	1.28	-48.13
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004754028	0	34	-1.0	-54.05	301.43	-0.12	-54.17
CC(C)S(=O)(=O)[N-]C(=O)CC12CCCCC1C2(F)F	REAL250004754029	0	37	-1.0	-44.18	306.00	3.58	-40.60
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004754030	0	43	-1.0	-49.41	338.33	4.98	-44.43
CC(=O)NC(CCC(C)C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754031	0	42	-1.0	-59.67	341.43	2.26	-57.41
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=C1C#N	REAL250004754032	0	32	-1.0	-47.24	295.40	2.00	-45.24
CC1=CC2=C(C(=O)[N-]S(=O)(=O)C(C)C)N=CN2C=C1	REAL250004754033	0	33	-1.0	-68.11	293.74	4.05	-64.06
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=NC=C12	REAL250004754034	0	32	-1.0	-49.74	287.93	2.72	-47.02
CC(C)S(=O)(=O)[N-]C(=O)CC1(C#N)CCCCC1	REAL250004754035	0	37	-1.0	-53.96	301.10	2.73	-51.23
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=NN1C1=CC=CC=C1	REAL250004754036	0	33	-1.0	-48.18	295.81	1.85	-46.33
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC(F)(F)F	REAL250004754037	0	32	-1.0	-43.61	276.31	1.96	-41.65
CC(C)S(=O)(=O)[N-]C(=O)C1COCC1C1=CC=CC=C1	REAL250004754038	0	38	-1.0	-52.86	319.23	2.62	-50.24
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004754039	0	34	-1.0	-50.44	293.01	2.53	-47.91
CC(C)S(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004754040	0	35	-1.0	-47.56	289.70	1.37	-46.19
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004754041	0	30	-1.0	-57.01	279.05	-0.10	-57.11
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754042	0	37	-1.0	-59.02	314.86	1.34	-57.68
COC1(C(=O)[N-]S(=O)(=O)C(C)C)CCC(F)(F)CC1	REAL250004754043	0	37	-1.0	-43.40	293.89	3.22	-40.18
CCCCCC1=NNC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754044	0	39	-1.0	-47.09	335.04	2.20	-44.89
CC1=CC([N+](=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004754045	0	31	-1.0	-52.17	291.76	1.67	-50.50
CC(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)CC(C)(C)C1	REAL250004754046	0	45	-1.0	-50.81	341.17	4.30	-46.51
CC(C)S(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004754047	0	34	-1.0	-54.16	299.67	2.44	-51.72
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004754048	0	35	-1.0	-54.63	293.88	2.35	-52.28
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004754049	0	31	-1.0	-44.92	280.40	2.71	-42.21
COC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C(C)O1	REAL250004754050	0	33	-1.0	-48.03	303.01	1.75	-46.28
CC(=CC(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CO1	REAL250004754051	0	31	-1.0	-49.70	277.89	2.16	-47.54
CC(C)S(=O)(=O)[N-]C(=O)C1=COC(C2=CC=CN=C2)=N1	REAL250004754052	0	32	-1.0	-54.19	299.19	-1.23	-55.42
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004754053	0	27	-1.0	-51.18	253.34	0.74	-50.44
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C2=NOC=C2)OC=N1	REAL250004754054	0	29	-1.0	-65.26	273.69	-1.82	-67.08
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754055	0	36	-1.0	-54.23	302.86	3.91	-50.32
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004754056	0	36	-1.0	-48.33	307.29	1.83	-46.50
CC(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004754057	0	35	-1.0	-50.93	305.88	2.67	-48.26
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004754058	0	30	-1.0	-53.36	274.00	3.06	-50.30
COC(C(=O)[N-]S(=O)(=O)C(C)C)C1CCOC1	REAL250004754059	0	35	-1.0	-50.73	288.77	0.28	-50.45
CC(C)S(=O)(=O)[N-]C(=O)CC1=NN(C(C)(C)C)N=N1	REAL250004754060	0	37	-1.0	-55.65	321.51	0.45	-55.20
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004754061	0	35	-1.0	-54.48	299.50	2.38	-52.10
CC(C)S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004754062	0	30	-1.0	-49.25	273.30	2.36	-46.89
COCCCOCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754063	0	37	-1.0	-46.86	318.84	-0.21	-47.07
COC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004754064	0	38	-1.0	-51.72	325.56	3.53	-48.19
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754065	0	33	-1.0	-51.22	296.11	0.15	-51.07
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004754066	0	31	-1.0	-56.95	273.82	1.63	-55.32
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754067	0	35	-1.0	-47.57	295.10	2.70	-44.87
CC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(N)=N1	REAL250004754068	0	30	-1.0	-45.32	267.51	-0.68	-46.00
CC(C)S(=O)(=O)[N-]C(=O)CCC1CC1(Cl)Cl	REAL250004754069	0	30	-1.0	-47.73	292.69	3.22	-44.51
CC(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004754070	0	35	-1.0	-60.29	293.87	3.40	-56.89
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004754071	0	34	-1.0	-52.95	295.22	4.35	-48.60
COC(C(=O)[N-]S(=O)(=O)C(C)C)C1CCCC1	REAL250004754072	0	37	-1.0	-52.69	297.19	2.84	-49.85
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754073	0	37	-1.0	-51.54	314.15	4.71	-46.83
CC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004754074	0	35	-1.0	-53.49	300.79	3.23	-50.26
COC(C(=O)[N-]S(=O)(=O)C(C)C)C1CCCCC1	REAL250004754075	0	40	-1.0	-52.98	316.21	3.45	-49.53
CC(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004754076	0	33	-1.0	-48.24	288.54	2.31	-45.93
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)CC2=C1	REAL250004754077	0	35	-1.0	-52.54	302.64	2.89	-49.65
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004754078	0	40	-1.0	-50.29	314.54	4.08	-46.21
COCC1=CSC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754079	0	31	-1.0	-53.38	292.50	0.89	-52.49
CC(C)S(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004754080	0	37	-1.0	-49.32	298.15	1.49	-47.83
CC(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004754081	0	31	-1.0	-53.80	275.71	-0.24	-54.04
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004754082	0	30	-1.0	-53.28	275.21	-0.04	-53.32
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004754083	0	34	-1.0	-51.17	286.90	3.16	-48.01
CC(C)S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004754084	0	30	-1.0	-46.43	270.52	2.05	-44.38
CCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCC(F)(F)CC1	REAL250004754085	0	39	-1.0	-44.41	307.03	4.02	-40.39
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)C=NN1C	REAL250004754086	0	30	-1.0	-47.54	280.95	1.45	-46.09
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004754087	0	37	-1.0	-49.69	299.73	3.25	-46.44
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004754088	0	37	-1.0	-49.13	309.52	1.73	-47.40
COC(=O)N1CCC(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004754089	0	38	-1.0	-51.05	318.43	1.05	-50.00
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1Cl	REAL250004754090	0	32	-1.0	-50.65	297.47	2.15	-48.50
COCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCCCC1	REAL250004754091	0	40	-1.0	-52.04	314.42	2.27	-49.77
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCCN12	REAL250004754092	0	37	-1.0	-54.08	300.78	3.03	-51.05
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CSC=C2S1	REAL250004754093	0	27	-1.0	-54.12	274.88	2.56	-51.56
CC1=CC=CC=C1CC(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754094	0	39	-1.0	-49.08	322.40	4.66	-44.42
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)OC(C(F)F)=C1	REAL250004754095	0	30	-1.0	-48.51	281.39	1.89	-46.62
CC1=CC=C2OC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C2=C1	REAL250004754096	0	36	-1.0	-53.69	317.47	3.90	-49.79
COC(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=C(F)C=C1	REAL250004754097	0	34	-1.0	-50.25	306.68	3.00	-47.25
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004754098	0	32	-1.0	-52.77	279.21	0.15	-52.62
CC(C)S(=O)(=O)[N-]C(=O)CC1(C#N)CCOCC1	REAL250004754099	0	35	-1.0	-51.46	292.41	0.45	-51.01
CC(C)S(=O)(=O)[N-]C(=O)C1CC2=C(Cl)C=CC=C21	REAL250004754100	0	31	-1.0	-49.36	290.39	3.88	-45.48
CC(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004754101	0	33	-1.0	-47.42	287.22	2.29	-45.13
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2CC1	REAL250004754102	0	40	-1.0	-50.43	322.51	5.06	-45.37
CC(C)S(=O)(=O)[N-]C(=O)CC(C1CCC1)C1CCC1	REAL250004754103	0	43	-1.0	-49.73	333.17	4.94	-44.79
CC1=CC=C(COC(C)C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004754104	0	40	-1.0	-53.84	344.02	4.57	-49.27
CC(C)S(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004754105	0	40	-1.0	-51.37	304.72	4.08	-47.29
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004754106	0	28	-1.0	-46.18	262.54	0.39	-45.79
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004754107	0	40	-1.0	-49.28	321.25	4.43	-44.85
CC(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=N1	REAL250004754108	0	28	-1.0	-51.68	271.54	1.38	-50.30
CCCCCCCCC(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754109	0	47	-1.0	-49.04	375.80	5.84	-43.20
CCCC(OCC)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754110	0	36	-1.0	-51.07	305.58	2.40	-48.67
CC(C)S(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004754111	0	35	-1.0	-50.99	294.91	4.53	-46.46
CSC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C(C)C)O1	REAL250004754112	0	31	-1.0	-51.25	289.42	2.01	-49.24
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004754113	0	28	-1.0	-51.39	268.59	2.41	-48.98
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754114	0	36	-1.0	-54.73	306.21	4.15	-50.58
CC1=CC=CC=C1COC(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754115	0	40	-1.0	-54.79	338.79	4.58	-50.21
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2=CC=CC=C2)C1	REAL250004754116	0	40	-1.0	-50.58	327.88	5.19	-45.39
COCCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004754117	0	37	-1.0	-53.32	327.12	0.63	-52.69
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004754118	0	31	-1.0	-52.30	279.82	1.51	-50.79
CC(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004754119	0	35	-1.0	-46.93	298.55	2.29	-44.64
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004754120	0	29	-1.0	-51.66	273.90	1.75	-49.91
CC1=CC=CC=C1COCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754121	0	37	-1.0	-54.24	318.80	3.84	-50.40
CC1=CC=CC(COCC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754122	0	37	-1.0	-53.11	324.29	3.78	-49.33
CC(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004754123	0	29	-1.0	-58.40	276.43	1.68	-56.72
CC(C)S(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004754124	0	30	-1.0	-57.18	283.22	1.11	-56.07
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(=O)NC=C21	REAL250004754125	0	33	-1.0	-48.69	290.46	1.94	-46.75
CC1=CN2C=CN=C2C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754126	0	33	-1.0	-62.06	293.58	3.74	-58.32
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004754127	0	37	-1.0	-50.44	301.72	3.72	-46.72
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754128	0	33	-1.0	-48.88	283.97	1.98	-46.90
CC1=CC=C(COCC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004754129	0	37	-1.0	-53.06	324.28	3.79	-49.27
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=CC=C1F	REAL250004754130	0	30	-1.0	-55.72	282.71	3.16	-52.56
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1C	REAL250004754131	0	34	-1.0	-53.71	289.79	2.29	-51.42
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754132	0	33	-1.0	-66.92	291.61	0.90	-66.02
CC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004754133	0	27	-1.0	-47.08	259.73	0.94	-46.14
CC1=CC(CC(=O)[N-]S(=O)(=O)C(C)C)=CC(C)=C1	REAL250004754134	0	36	-1.0	-50.76	311.21	4.15	-46.61
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N2CCCC2)=C1	REAL250004754135	0	39	-1.0	-55.23	323.59	2.79	-52.44
CCN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754136	0	30	-1.0	-47.45	280.16	1.74	-45.71
COC(=O)C1=C(C)C=C(C(=O)[N-]S(=O)(=O)C(C)C)O1	REAL250004754137	0	33	-1.0	-48.32	303.25	1.55	-46.77
COC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)C(C)C)N=C1	REAL250004754138	0	33	-1.0	-52.78	305.14	0.99	-51.79
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1=CC=CO1	REAL250004754139	0	34	-1.0	-60.76	309.04	2.55	-58.21
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(N)=O)O1	REAL250004754140	0	32	-1.0	-49.40	300.64	-1.52	-50.92
CCCCC(C(=O)[N-]S(=O)(=O)C(C)C)C(C)C	REAL250004754141	0	41	-1.0	-48.63	318.00	4.24	-44.39
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004754142	0	37	-1.0	-49.68	301.94	3.68	-46.00
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC(F)=CC=C21	REAL250004754143	0	34	-1.0	-47.96	294.38	4.21	-43.75
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C(C)C)C=C1C	REAL250004754144	0	40	-1.0	-52.21	334.72	5.40	-46.81
CCOCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004754145	0	37	-1.0	-50.36	327.23	0.87	-49.49
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004754146	0	27	-1.0	-57.93	265.00	0.40	-57.53
CCOC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754147	0	38	-1.0	-53.08	329.65	3.56	-49.52
COC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004754148	0	35	-1.0	-51.94	307.49	2.69	-49.25
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(Cl)=C1	REAL250004754149	0	30	-1.0	-45.51	291.00	3.39	-42.12
CC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004754150	0	24	-1.0	-51.38	250.93	1.67	-49.71
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1(C)C	REAL250004754151	0	40	-1.0	-52.93	327.38	5.12	-47.81
CC(=CC(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CS1	REAL250004754152	0	31	-1.0	-48.98	286.94	3.14	-45.84
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004754153	0	32	-1.0	-53.86	286.58	0.11	-53.75
CCOCCOCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754154	0	40	-1.0	-53.00	340.89	0.87	-52.13
CSC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C(C)O1	REAL250004754155	0	31	-1.0	-50.45	292.78	2.15	-48.30
CC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=N1	REAL250004754156	0	33	-1.0	-53.78	298.49	0.86	-52.92
CC(C)S(=O)(=O)[N-]C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004754157	0	30	-1.0	-54.67	277.86	2.67	-52.00
COC1=NOC(CCC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754158	0	33	-1.0	-45.51	297.48	-0.75	-46.26
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004754159	0	33	-1.0	-50.44	295.49	2.50	-47.94
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004754160	0	29	-1.0	-49.50	277.96	1.71	-47.79
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004754161	0	24	-1.0	-51.92	250.66	1.65	-50.27
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004754162	0	38	-1.0	-52.19	313.26	2.16	-50.03
CCC(CC(=O)[N-]S(=O)(=O)C(C)C)C(C)(C)C	REAL250004754163	0	41	-1.0	-48.01	310.00	3.21	-44.80
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754164	0	33	-1.0	-48.76	286.39	3.60	-45.16
COCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CS1	REAL250004754165	0	31	-1.0	-53.92	287.80	0.89	-53.03
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004754166	0	34	-1.0	-57.23	299.46	4.03	-53.20
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CCC1	REAL250004754167	0	41	-1.0	-49.84	318.67	3.05	-46.79
COC(=O)C1=NN(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754168	0	33	-1.0	-48.74	301.80	0.95	-47.79
COC(=O)[C@@H]1O[C@@H](C(=O)[N-]S(=O)(=O)C(C)C)C[C@H]1C	REAL250004754169	0	37	-1.0	-56.46	320.59	2.25	-54.21
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2CCC(C)CC2=N1	REAL250004754170	0	37	-1.0	-60.35	312.41	2.85	-57.50
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)S1	REAL250004754171	0	28	-1.0	-48.69	285.35	3.08	-45.61
CC(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)C2=CC=CC=C21	REAL250004754172	0	35	-1.0	-54.36	304.67	0.55	-53.81
CC(C)S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004754173	0	36	-1.0	-46.34	299.12	3.25	-43.09
CC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754174	0	37	-1.0	-51.87	317.48	4.90	-46.97
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004754175	0	27	-1.0	-50.70	263.05	1.22	-49.48
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004754176	0	26	-1.0	-49.87	250.63	-2.29	-52.16
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004754177	0	30	-1.0	-51.01	285.61	1.31	-49.70
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004754178	0	29	-1.0	-52.20	266.97	1.34	-50.86
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004754179	0	33	-1.0	-48.59	299.96	-2.08	-50.67
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC2=CN=CC=C21	REAL250004754180	0	35	-1.0	-52.65	305.96	3.23	-49.42
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004754181	0	32	-1.0	-59.47	282.52	-0.12	-59.59
CCOC(C(=O)[N-]S(=O)(=O)C(C)C)C(C)C	REAL250004754182	0	36	-1.0	-51.61	296.83	2.55	-49.06
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C(C)C)C(C)C	REAL250004754183	0	36	-1.0	-45.70	292.73	0.10	-45.60
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754184	0	33	-1.0	-45.52	271.49	-0.62	-46.14
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)NC(C2CC2)=C1	REAL250004754185	0	39	-1.0	-58.68	332.94	4.25	-54.43
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004754186	0	31	-1.0	-49.87	280.52	2.49	-47.38
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004754187	0	32	-1.0	-66.97	282.14	-1.97	-68.94
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C(F)(F)F	REAL250004754188	0	34	-1.0	-48.78	295.05	3.16	-45.62
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754189	0	33	-1.0	-46.42	280.99	-1.02	-47.44
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(F)=C1F	REAL250004754190	0	30	-1.0	-56.99	277.14	3.02	-53.97
CC(=O)N[C@H](CC(C)C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754191	0	39	-1.0	-59.59	319.83	1.48	-58.11
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)C(C)C)N=C2C=C1	REAL250004754192	0	33	-1.0	-60.54	296.14	3.21	-57.33
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(N2CCCC2)=N1	REAL250004754193	0	37	-1.0	-51.72	315.79	0.14	-51.58
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004754194	0	29	-1.0	-55.59	278.86	1.74	-53.85
CC(C)S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004754195	0	29	-1.0	-48.20	260.55	-0.91	-49.11
CC(C)S(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004754196	0	30	-1.0	-61.05	271.43	2.61	-58.44
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CCC1	REAL250004754197	0	37	-1.0	-49.48	310.46	3.21	-46.27
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754198	0	32	-1.0	-48.19	283.61	1.53	-46.66
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004754199	0	30	-1.0	-52.16	275.93	2.59	-49.57
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1F	REAL250004754200	0	30	-1.0	-57.76	280.57	3.17	-54.59
CC(C)S(=O)(=O)[N-]C(=O)C1CC1(C)Br	REAL250004754201	0	27	-1.0	-48.90	256.65	1.84	-47.06
CC(C)S(=O)(=O)[N-]C(=O)CCC1=NN=C(C(F)F)O1	REAL250004754202	0	31	-1.0	-47.43	294.73	-3.13	-50.56
CC(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004754203	0	30	-1.0	-46.66	263.08	1.87	-44.79
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCCO1	REAL250004754204	0	40	-1.0	-47.62	313.63	2.02	-45.60
CC(=CC1CCC(C)CC1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754205	0	43	-1.0	-51.60	335.36	4.99	-46.61
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=CC=C21	REAL250004754206	0	33	-1.0	-62.04	295.50	2.13	-59.91
CC(C)S(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004754207	0	37	-1.0	-51.66	297.54	1.91	-49.75
CC(C)S(=O)(=O)[N-]C(=O)CN1CC(=O)N(C)C1=O	REAL250004754208	0	32	-1.0	-52.72	290.93	-0.17	-52.89
CC(C)S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004754209	0	35	-1.0	-50.24	285.25	0.96	-49.28
CSC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CO1	REAL250004754210	0	28	-1.0	-52.79	273.21	1.35	-51.44
CC(C)S(=O)(=O)[N-]C(=O)C1CCC1C1=CC=C(F)C=C1	REAL250004754211	0	37	-1.0	-49.42	310.83	4.40	-45.02
CC(C)S(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004754212	0	27	-1.0	-53.25	263.81	1.25	-52.00
CSCCCCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754213	0	39	-1.0	-48.79	339.11	4.19	-44.60
CC(C)S(=O)(=O)[N-]C(=O)C=CSC1=CC=CC=C1	REAL250004754214	0	32	-1.0	-51.72	303.86	3.89	-47.83
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754215	0	34	-1.0	-64.26	289.01	0.58	-63.68
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004754216	0	31	-1.0	-50.05	286.81	3.19	-46.86
CCOC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754217	0	40	-1.0	-50.31	341.17	3.86	-46.45
CC(C)S(=O)(=O)[N-]C(=O)CC1=C2CCCCN2N=C1	REAL250004754218	0	37	-1.0	-53.57	311.89	2.27	-51.30
CC(C)S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004754219	0	31	-1.0	-47.64	266.61	-0.03	-47.67
CC(C)S(=O)(=O)[N-]C(=O)C1(C)COC2=CC=CC=C2O1	REAL250004754220	0	36	-1.0	-54.35	309.84	2.17	-52.18
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004754221	0	37	-1.0	-53.02	289.16	3.04	-49.98
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1C	REAL250004754222	0	33	-1.0	-49.30	285.22	0.45	-48.85
CC(C)S(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004754223	0	35	-1.0	-56.20	302.84	3.49	-52.71
CC(C)CC1(C(=O)[N-]S(=O)(=O)C(C)C)CCNC1=O	REAL250004754224	0	40	-1.0	-57.60	320.16	-0.24	-57.84
CC1=CC(C)=C(C=CC(=O)[N-]S(=O)(=O)C(C)C)C=C1C	REAL250004754225	0	40	-1.0	-52.87	334.21	5.06	-47.81
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(F)(F)CC1	REAL250004754226	0	36	-1.0	-45.43	295.04	2.81	-42.62
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C2NC=CC2=C1	REAL250004754227	0	35	-1.0	-55.83	309.41	3.42	-52.41
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC2CCCC2)N=C1	REAL250004754228	0	40	-1.0	-51.65	336.82	3.51	-48.14
COCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004754229	0	34	-1.0	-50.32	305.38	-0.10	-50.42
CC1=CC=CC(COC(C)C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754230	0	40	-1.0	-53.88	344.26	4.52	-49.36
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)C1(C)C	REAL250004754231	0	40	-1.0	-50.48	329.18	5.09	-45.39
COC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1C	REAL250004754232	0	37	-1.0	-54.17	311.40	2.90	-51.27
COCCN1N=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1C	REAL250004754233	0	37	-1.0	-50.21	321.20	0.34	-49.87
CC(C)S(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004754234	0	37	-1.0	-49.60	316.12	4.71	-44.89
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754235	0	30	-1.0	-62.02	269.12	0.78	-61.24
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004754236	0	35	-1.0	-50.17	271.72	3.01	-47.16
CC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=C(Cl)C=C21	REAL250004754237	0	31	-1.0	-48.87	290.40	3.89	-44.98
CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C)=N1	REAL250004754238	0	33	-1.0	-53.51	289.83	1.42	-52.09
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004754239	0	30	-1.0	-46.27	283.97	1.38	-44.89
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004754240	0	29	-1.0	-53.49	274.97	1.41	-52.08
CCOC(C(=O)[N-]S(=O)(=O)C(C)C)C1CCOC1	REAL250004754241	0	38	-1.0	-52.66	305.98	1.12	-51.54
CC(C)S(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004754242	0	41	-1.0	-45.76	303.88	2.93	-42.83
COC1=CC=CC(C(C)(C)C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754243	0	40	-1.0	-55.46	330.51	3.04	-52.42
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)(C)C)C=C1	REAL250004754244	0	42	-1.0	-53.32	342.30	5.31	-48.01
CCOC1COCCC1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754245	0	41	-1.0	-48.77	331.70	1.06	-47.71
CC(C)S(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004754246	0	37	-1.0	-50.69	324.22	5.06	-45.63
CC(C)S(=O)(=O)[N-]C(=O)C=CCOC1CCOCC1	REAL250004754247	0	39	-1.0	-52.91	330.28	0.74	-52.17
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)N=C1	REAL250004754248	0	30	-1.0	-48.57	290.07	2.00	-46.57
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(C#N)C=C1	REAL250004754249	0	37	-1.0	-47.50	321.79	4.12	-43.38
CC1=NN(CC(=O)[N-]S(=O)(=O)C(C)C)C(C(F)F)=C1	REAL250004754250	0	33	-1.0	-56.70	304.14	1.57	-55.13
CCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCNC1=O	REAL250004754251	0	34	-1.0	-49.27	276.57	-0.86	-50.13
CCOC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004754252	0	39	-1.0	-55.25	328.29	3.32	-51.93
COC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=C1C	REAL250004754253	0	36	-1.0	-52.03	316.54	3.47	-48.56
CC(C)S(=O)(=O)[N-]C(=O)CC1=CN2C=C(F)C=CC2=N1	REAL250004754254	0	33	-1.0	-57.98	300.67	3.54	-54.44
COC1=CN=C(C(=O)[N-]S(=O)(=O)C(C)C)C(F)=C1	REAL250004754255	0	30	-1.0	-56.52	275.93	-0.33	-56.85
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004754256	0	36	-1.0	-48.43	312.14	2.16	-46.27
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC2=CC=NC=C2C=C1	REAL250004754257	0	35	-1.0	-50.10	309.16	3.35	-46.75
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004754258	0	34	-1.0	-67.88	296.54	2.82	-65.06
CC(C)S(=O)(=O)[N-]C(=O)CN1CCCCC(=O)C1=O	REAL250004754259	0	36	-1.0	-52.04	305.38	0.97	-51.07
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754260	0	29	-1.0	-56.23	267.02	1.04	-55.19
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754261	0	29	-1.0	-43.94	263.66	1.02	-42.92
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004754262	0	38	-1.0	-51.68	321.45	2.50	-49.18
CC(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CC[C@@H](C(N)=O)O1	REAL250004754263	0	38	-1.0	-61.59	324.32	-1.20	-62.79
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004754264	0	27	-1.0	-49.77	262.76	0.11	-49.66
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=NC=N1	REAL250004754265	0	28	-1.0	-44.83	276.58	1.21	-43.62
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004754266	0	33	-1.0	-51.92	301.77	3.57	-48.35
CCOCCCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754267	0	39	-1.0	-49.99	328.41	2.21	-47.78
CC(C)S(=O)(=O)[N-]C(=O)CCCOC1CCOCC1	REAL250004754268	0	41	-1.0	-51.14	338.51	0.92	-50.22
CC(C)S(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004754269	0	34	-1.0	-56.67	288.43	2.14	-54.53
CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C2CC2)=N1	REAL250004754270	0	37	-1.0	-55.37	321.34	2.98	-52.39
COC(C(=O)[N-]S(=O)(=O)C(C)C)C(=O)OC(C)(C)C	REAL250004754271	0	39	-1.0	-53.17	330.73	2.37	-50.80
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1F	REAL250004754272	0	34	-1.0	-49.87	304.52	2.24	-47.63
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CC=C2)=C1	REAL250004754273	0	34	-1.0	-49.89	304.14	4.37	-45.52
CC(C)S(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004754274	0	38	-1.0	-51.06	303.08	1.49	-49.57
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004754275	0	29	-1.0	-46.71	267.55	3.36	-43.35
CCOC(C(=O)[N-]S(=O)(=O)C(C)C)C1CCOCC1	REAL250004754276	0	41	-1.0	-54.19	326.20	1.94	-52.25
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004754277	0	32	-1.0	-59.67	286.87	2.67	-57.00
CCOC(C(=O)[N-]S(=O)(=O)C(C)C)C1CCCC1	REAL250004754278	0	40	-1.0	-51.90	325.59	3.80	-48.10
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC(C)(C)OC2=C1	REAL250004754279	0	38	-1.0	-57.21	323.41	3.48	-53.73
CC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CCCC1	REAL250004754280	0	36	-1.0	-49.18	307.04	2.73	-46.45
CCN1N=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1C	REAL250004754281	0	33	-1.0	-52.33	287.52	1.30	-51.03
CC(C)S(=O)(=O)[N-]C(=O)C1=NC(C(C)(C)C)=CS1	REAL250004754282	0	35	-1.0	-55.34	312.96	1.82	-53.52
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004754283	0	34	-1.0	-51.53	302.99	2.42	-49.11
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=NN1CCC#N	REAL250004754284	0	34	-1.0	-52.23	308.38	1.78	-50.45
CC(C)S(=O)(=O)[N-]C(=O)CC1NC(=O)C2=CC=CC=C21	REAL250004754285	0	35	-1.0	-51.78	308.30	0.56	-51.22
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004754286	0	30	-1.0	-55.09	272.00	0.37	-54.72
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)N=C1	REAL250004754287	0	35	-1.0	-55.13	304.52	2.66	-52.47
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004754288	0	35	-1.0	-55.38	283.85	1.84	-53.54
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(CC2CC2)S1	REAL250004754289	0	33	-1.0	-49.99	307.17	2.35	-47.64
CSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754290	0	29	-1.0	-54.61	275.11	-0.33	-54.94
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004754291	0	30	-1.0	-52.56	276.39	-0.31	-52.87
CC(C)S(=O)(=O)[N-]C(=O)CCCC(=O)C1=CC=CC=C1	REAL250004754292	0	38	-1.0	-58.83	331.53	4.24	-54.59
CC(=O)N(CC(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004754293	0	37	-1.0	-49.71	314.11	2.74	-46.97
CC(C)S(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004754294	0	34	-1.0	-64.21	287.52	1.72	-62.49
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754295	0	39	-1.0	-52.11	304.46	3.41	-48.70
CC(C)S(=O)(=O)[N-]C(=O)[C@]1(C2=CC=CC=C2)C[C@@H](F)C1	REAL250004754296	0	37	-1.0	-47.13	312.62	4.99	-42.14
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004754297	0	30	-1.0	-56.69	278.67	1.34	-55.35
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004754298	0	33	-1.0	-49.89	298.91	3.29	-46.60
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004754299	0	29	-1.0	-52.13	268.26	1.29	-50.84
CCN1N=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1C1CC1	REAL250004754300	0	37	-1.0	-52.65	315.75	2.69	-49.96
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004754301	0	31	-1.0	-55.08	283.60	3.42	-51.66
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCOC2=C1	REAL250004754302	0	34	-1.0	-51.39	304.37	2.02	-49.37
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004754303	0	31	-1.0	-48.95	284.48	3.45	-45.50
COC(=O)C1=NN(CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004754304	0	33	-1.0	-55.55	304.65	0.93	-54.62
CC1=NC(C(C)C)=NC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754305	0	37	-1.0	-45.48	315.72	2.01	-43.47
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004754306	0	30	-1.0	-54.07	269.62	2.30	-51.77
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2=NN=CN2CC1	REAL250004754307	0	36	-1.0	-53.71	299.28	3.77	-49.94
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)N=CNC2=C1	REAL250004754308	0	32	-1.0	-56.17	291.78	0.54	-55.63
CC(C)S(=O)(=O)[N-]C(=O)C1(C)OCCC2=CC=CC=C21	REAL250004754309	0	38	-1.0	-52.38	313.91	2.68	-49.70
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1NC(=O)CO2	REAL250004754310	0	33	-1.0	-55.58	291.81	-0.18	-55.76
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)N=CO1	REAL250004754311	0	26	-1.0	-49.38	259.01	-2.15	-51.53
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)C(C)C)CC2)=C1	REAL250004754312	0	33	-1.0	-47.42	292.14	2.78	-44.64
CC(C)S(=O)(=O)[N-]C(=O)C1CCN(C)C2=CC=CC=C21	REAL250004754313	0	39	-1.0	-52.32	314.15	3.07	-49.25
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004754314	0	29	-1.0	-59.44	267.14	0.64	-58.80
CC(C)S(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004754315	0	36	-1.0	-52.70	299.73	-0.72	-53.42
CC(C)S(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004754316	0	40	0.0	-57.80	302.79	2.76	-55.04
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCN(C)C2=C1	REAL250004754317	0	37	-1.0	-53.95	310.85	0.87	-53.08
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004754318	0	27	-1.0	-57.65	264.97	2.05	-55.60
CC(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CO1	REAL250004754319	0	40	-1.0	-52.16	319.05	2.84	-49.32
CC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004754320	0	35	-1.0	-46.27	285.90	2.40	-43.87
CC(C)S(=O)(=O)[N-]C(=O)CN1CCCCS1(=O)=O	REAL250004754321	0	35	-1.0	-64.68	305.69	-1.42	-66.10
CC1=CC2=CC=CC=C2N=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754322	0	35	-1.0	-56.91	303.80	3.16	-53.75
CCN1C=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1C	REAL250004754323	0	34	-1.0	-58.07	291.99	3.08	-54.99
CC(C)S(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004754324	0	32	-1.0	-61.10	291.99	1.62	-59.48
CC(C)N1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754325	0	37	-1.0	-49.83	306.57	1.77	-48.06
CCC(CC1=CC=CC(C)=C1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754326	0	42	-1.0	-53.31	346.18	5.38	-47.93
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC(C)(C)C)=C1	REAL250004754327	0	40	-1.0	-56.92	326.39	3.37	-53.55
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004754328	0	30	-1.0	-51.07	265.12	1.79	-49.28
CC(C)OC1(C(=O)[N-]S(=O)(=O)C(C)C)CCC1	REAL250004754329	0	37	-1.0	-49.60	305.92	1.71	-47.89
CO[C@]12CCC[C@@]1(C(=O)[N-]S(=O)(=O)C(C)C)CCO2	REAL250004754330	0	39	-1.0	-53.78	309.77	1.90	-51.88
CC1=CC=C2OCC(C(=O)[N-]S(=O)(=O)C(C)C)=CC2=C1	REAL250004754331	0	36	-1.0	-52.31	313.18	3.41	-48.90
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754332	0	33	-1.0	-58.43	287.08	1.66	-56.77
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004754333	0	28	-1.0	-51.47	268.43	2.30	-49.17
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=N1	REAL250004754334	0	29	-1.0	-51.95	278.60	1.70	-50.25
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC2=NC=CC=C12	REAL250004754335	0	35	-1.0	-51.51	306.16	3.06	-48.45
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC2=NC=CC=C2C=C1	REAL250004754336	0	35	-1.0	-55.34	309.26	3.23	-52.11
CC(C)S(=O)(=O)[N-]C(=O)CC1=CSC(C2CC2)=N1	REAL250004754337	0	33	-1.0	-52.76	304.89	2.00	-50.76
CC(C)S(=O)(=O)[N-]C(=O)C1=COC(C(C)(C)C)=N1	REAL250004754338	0	35	-1.0	-53.31	306.78	-0.65	-53.96
CC(C)S(=O)(=O)[N-]C(=O)CCC1CCC2=CC=CC=C21	REAL250004754339	0	40	-1.0	-51.01	331.85	5.41	-45.60
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=CC=N1	REAL250004754340	0	29	-1.0	-51.85	280.91	1.32	-50.53
CC(C)S(=O)(=O)[N-]C(=O)CCC1CC(C)(C)CO1	REAL250004754341	0	40	-1.0	-49.90	326.78	2.06	-47.84
CC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)(F)F	REAL250004754342	0	35	-1.0	-46.45	289.67	2.47	-43.98
CC(C)S(=O)(=O)[N-]C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004754343	0	40	-1.0	-51.39	329.06	4.25	-47.14
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](OC(F)F)CC1	REAL250004754344	0	37	-1.0	-49.70	312.22	1.65	-48.05
CCOC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754345	0	40	-1.0	-55.60	343.02	1.88	-53.72
CC(C)S(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)CO1	REAL250004754346	0	41	-1.0	-52.50	328.30	3.44	-49.06
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004754347	0	35	-1.0	-41.46	266.72	2.53	-38.93
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004754348	0	35	-1.0	-49.08	293.30	1.68	-47.40
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004754349	0	27	-1.0	-59.94	265.01	1.99	-57.95
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004754350	0	36	-1.0	-59.76	312.23	2.33	-57.43
CC(C)S(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004754351	0	39	-1.0	-48.74	332.79	5.20	-43.54
COC(=O)C1=NC(C(=O)[N-]S(=O)(=O)C(C)C)=CS1	REAL250004754352	0	29	-1.0	-55.30	289.04	-0.15	-55.45
CC(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004754353	0	37	-1.0	-53.84	304.88	1.99	-51.85
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004754354	0	34	-1.0	-50.39	283.47	0.36	-50.03
CC(C)S(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004754355	0	36	-1.0	-48.20	306.52	-0.44	-48.64
CCN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754356	0	37	-1.0	-50.18	317.36	3.35	-46.83
CC1=CN2N=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C2N=C1	REAL250004754357	0	32	-1.0	-64.52	290.76	1.76	-62.76
CC(C)S(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004754358	0	38	-1.0	-56.01	312.41	2.84	-53.17
CC(C)S(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004754359	0	38	-1.0	-49.72	306.00	1.89	-47.83
CC(C)S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004754360	0	37	-1.0	-49.04	288.68	3.27	-45.77
CC(C)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004754361	0	34	-1.0	-52.84	289.93	2.27	-50.57
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004754362	0	31	-1.0	-50.40	276.09	2.10	-48.30
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754363	0	29	-1.0	-44.69	263.56	1.06	-43.63
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004754364	0	34	-1.0	-48.22	296.97	3.21	-45.01
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004754365	0	32	-1.0	-49.97	294.65	1.33	-48.64
CC(C)S(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004754366	0	33	-1.0	-52.74	295.64	1.41	-51.33
CCN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754367	0	31	-1.0	-51.65	287.52	3.57	-48.08
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2=NNC=C2C1C	REAL250004754368	0	37	-1.0	-53.34	299.27	1.08	-52.26
COC1(C(=O)[N-]S(=O)(=O)C(C)C)CCSC1	REAL250004754369	0	32	-1.0	-44.83	276.64	0.45	-44.38
COC1(C(=O)[N-]S(=O)(=O)C(C)C)CCS(=O)(=O)C1	REAL250004754370	0	34	-1.0	-52.61	295.40	-3.35	-55.96
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004754371	0	29	-1.0	-51.64	269.59	1.22	-50.42
CC(C)S(=O)(=O)[N-]C(=O)CONC(=O)OC(C)(C)C	REAL250004754372	0	38	-1.0	-55.97	327.07	0.25	-55.72
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754373	0	36	-1.0	-58.60	306.80	2.62	-55.98
CC(C)S(=O)(=O)[N-]C(=O)C12CC3CC(CC(C)(C3)C1)C2	REAL250004754374	0	44	-1.0	-53.71	330.50	4.59	-49.12
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004754375	0	40	-1.0	-51.73	316.11	4.49	-47.24
COC1=CC=CC2=C(C(=O)[N-]S(=O)(=O)C(C)C)C=NN21	REAL250004754376	0	34	-1.0	-60.45	302.23	0.66	-59.79
COC(=O)C1=CC(C)=C(C(=O)[N-]S(=O)(=O)C(C)C)O1	REAL250004754377	0	33	-1.0	-48.18	302.99	1.65	-46.53
CC(C)S(=O)(=O)[N-]C(=O)C1=NNC2=C1CC(C)CC2	REAL250004754378	0	37	-1.0	-59.46	308.93	1.57	-57.89
CC(C)S(=O)(=O)[N-]C(=O)C1=C2CC(C)CCC2=NN1	REAL250004754378	1	37	-1.0	-49.81	309.12	1.52	-48.29
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754379	0	35	-1.0	-50.17	291.86	1.17	-49.00
CCC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)C(C)C)C(C)=N1	REAL250004754380	0	40	-1.0	-49.79	336.32	2.43	-47.36
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004754381	0	34	-1.0	-61.06	288.13	-1.60	-62.66
CC(C)S(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004754382	0	29	-1.0	-55.72	275.24	2.08	-53.64
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004754383	0	37	-1.0	-50.35	316.73	4.95	-45.40
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754384	0	31	-1.0	-56.92	283.70	0.97	-55.95
COC1=CC(OC)=NC(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004754385	0	33	-1.0	-51.71	302.13	-3.48	-55.19
CC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004754386	0	33	-1.0	-62.13	294.70	0.60	-61.53
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1C	REAL250004754387	0	35	-1.0	-54.08	304.37	3.45	-50.63
CCN1N=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1C1CC1	REAL250004754388	0	37	-1.0	-60.45	321.98	2.76	-57.69
COC(=O)[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754389	0	39	-1.0	-57.91	314.14	3.32	-54.59
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754390	0	31	-1.0	-60.50	282.14	-1.64	-62.14
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004754391	0	32	-1.0	-57.76	289.91	2.68	-55.08
CC1=CC(C#N)=CC(C)=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754392	0	37	-1.0	-46.74	323.00	4.27	-42.47
CC1=NNC2=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CC=C12	REAL250004754393	0	33	-1.0	-57.52	292.16	1.65	-55.87
CC(C)S(=O)(=O)[N-]C(=O)C1CCOC2(CCCC2)C1	REAL250004754394	0	41	-1.0	-50.37	320.50	2.41	-47.96
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC(C)=C1C#N	REAL250004754395	0	34	-1.0	-47.00	305.08	3.62	-43.38
CC(C)S(=O)(=O)[N-]C(=O)C1CN(S(C)(=O)=O)C1	REAL250004754396	0	32	-1.0	-54.94	294.61	-2.87	-57.81
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004754397	0	31	-1.0	-50.64	277.66	0.88	-49.76
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004754398	0	36	-1.0	-47.43	316.59	0.37	-47.06
CNC(=O)NC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754399	0	36	-1.0	-70.15	316.98	-0.21	-70.36
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)C(C)C)C(=O)N1	REAL250004754400	0	36	-1.0	-64.78	310.96	0.88	-63.90
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CCCC1	REAL250004754401	0	40	-1.0	-55.51	333.09	3.07	-52.44
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004754402	0	31	-1.0	-59.65	282.87	2.78	-56.87
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004754403	0	27	-1.0	-57.94	265.00	2.10	-55.84
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1CC1=CC=CC=C1	REAL250004754404	0	40	-1.0	-49.05	341.76	5.89	-43.16
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CN=N2)O1	REAL250004754405	0	33	-1.0	-59.42	306.58	0.75	-58.67
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=N2)N=C1	REAL250004754406	0	33	-1.0	-55.89	303.47	2.66	-53.23
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=C1Cl	REAL250004754407	0	33	-1.0	-48.28	303.86	3.92	-44.36
CC1=CC(C)=NN1CCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754408	0	39	-1.0	-54.18	334.84	2.69	-51.49
CC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004754409	0	31	-1.0	-67.46	280.85	1.15	-66.31
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C(C)C)CCO1	REAL250004754410	0	40	-1.0	-49.70	320.34	2.13	-47.57
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004754411	0	35	-1.0	-54.39	294.17	2.27	-52.12
CC(C)S(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004754412	0	33	-1.0	-56.01	280.85	2.53	-53.48
COC1(C(=O)[N-]S(=O)(=O)C(C)C)CS(=O)(=O)C1	REAL250004754413	0	31	-1.0	-49.40	280.46	-3.61	-53.01
CC(C)S(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004754414	0	38	-1.0	-55.42	317.25	3.15	-52.27
CC(C)S(=O)(=O)[N-]C(=O)C1CS(=O)(=O)CC(=O)N1	REAL250004754415	0	31	-1.0	-49.81	286.96	-5.17	-54.98
CC(C)S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004754416	0	37	-1.0	-49.55	293.60	3.63	-45.92
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754417	0	31	-1.0	-48.44	282.85	3.25	-45.19
CC(C)S(=O)(=O)[N-]C(=O)C1(CCC2=CC=CC=C2)CC1	REAL250004754418	0	40	-1.0	-52.91	342.57	5.66	-47.25
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CCOC2=CC=CC=C21	REAL250004754419	0	38	-1.0	-51.06	308.02	3.45	-47.61
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCCO1	REAL250004754420	0	38	-1.0	-53.47	318.51	2.96	-50.51
COC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CN=C1F	REAL250004754421	0	30	-1.0	-49.54	276.63	0.86	-48.68
CC1=CC(Cl)=NC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754422	0	29	-1.0	-52.46	279.98	1.48	-50.98
CNC(=O)NC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004754423	0	36	-1.0	-60.89	316.91	-0.20	-61.09
CC1=NN(CC(F)F)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754424	0	33	-1.0	-51.93	302.80	1.69	-50.24
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1(C)CC1	REAL250004754425	0	37	-1.0	-51.90	309.68	4.75	-47.15
CCC(C)(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754426	0	42	-1.0	-50.40	323.35	4.76	-45.64
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004754427	0	41	-1.0	-44.54	299.32	3.50	-41.04
CC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCSCC1	REAL250004754428	0	32	-1.0	-42.80	283.80	1.92	-40.88
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC(C)(C)C	REAL250004754429	0	42	-1.0	-50.60	329.58	5.00	-45.60
CC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004754430	0	36	-1.0	-51.82	295.74	1.77	-50.05
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004754431	0	34	-1.0	-45.71	298.59	0.98	-44.73
CC1=CC(C#N)=CC(C)=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754432	0	34	-1.0	-48.59	307.26	3.46	-45.13
CC1=C2C=C(C(=O)[N-]S(=O)(=O)C(C)C)OC2=C(F)C=C1	REAL250004754433	0	33	-1.0	-54.25	302.65	3.27	-50.98
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)O1	REAL250004754434	0	31	-1.0	-53.59	283.87	1.46	-52.13
CC1=C(C)N2N=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C2C=C1	REAL250004754435	0	36	-1.0	-59.52	311.93	3.05	-56.47
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004754436	0	34	-1.0	-49.75	299.84	1.84	-47.91
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004754437	0	30	-1.0	-59.01	273.66	3.62	-55.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C2=NC=CC=C12	REAL250004754438	0	35	-1.0	-66.59	302.82	3.56	-63.03
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004754439	0	30	-1.0	-52.11	277.30	2.65	-49.46
C=CC1(CC(=O)[N-]S(=O)(=O)C(C)C)CCCCC1	REAL250004754440	0	40	-1.0	-47.33	304.81	3.51	-43.82
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754441	0	33	-1.0	-48.49	296.17	2.28	-46.21
CC(C)S(=O)(=O)[N-]C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004754442	0	30	-1.0	-55.88	279.34	3.26	-52.62
CC1=C2C=C(C(=O)[N-]S(=O)(=O)C(C)C)OC2=CC=C1	REAL250004754443	0	33	-1.0	-54.09	296.48	3.17	-50.92
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004754444	0	36	-1.0	-58.53	310.66	1.99	-56.54
COC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C12	REAL250004754445	0	34	-1.0	-62.05	298.78	2.40	-59.65
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004754446	0	34	-1.0	-51.84	295.73	1.90	-49.94
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004754447	0	29	-1.0	-54.12	270.35	0.72	-53.40
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004754448	0	34	-1.0	-50.28	290.51	2.73	-47.55
CC1=C(C=CC(=O)[N-]S(=O)(=O)C(C)C)SC=N1	REAL250004754449	0	30	-1.0	-50.99	283.13	1.12	-49.87
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)C=C1	REAL250004754450	0	31	-1.0	-48.78	294.80	3.90	-44.88
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004754451	0	32	-1.0	-61.97	280.70	2.98	-58.99
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C(C(C)(C)C)O1	REAL250004754452	0	39	-1.0	-52.21	331.08	3.69	-48.52
CC1=CC(CCC(=O)[N-]S(=O)(=O)C(C)C)=NO1	REAL250004754453	0	32	-1.0	-50.59	286.70	1.74	-48.85
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754454	0	39	0.0	-39.49	306.00	2.73	-36.76
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754454	1	39	0.0	-39.40	306.01	2.73	-36.67
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754454	1	38	-1.0	-51.84	301.91	0.59	-51.25
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004754455	0	30	-1.0	-47.80	279.63	1.63	-46.17
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC(C2CC2)=C1	REAL250004754456	0	38	-1.0	-54.41	331.58	4.93	-49.48
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754457	0	36	-1.0	-50.87	302.17	3.91	-46.96
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=NC=N1	REAL250004754458	0	29	-1.0	-49.66	269.19	-1.40	-51.06
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004754459	0	29	-1.0	-51.76	269.03	-3.17	-54.93
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004754460	0	29	-1.0	-45.12	267.85	-1.46	-46.58
CC1=C(OCC(=O)[N-]S(=O)(=O)C(C)C)C(=O)C=CO1	REAL250004754461	0	33	-1.0	-63.79	300.20	2.00	-61.79
CC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004754462	0	32	-1.0	-44.73	271.57	1.81	-42.92
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004754463	0	28	-1.0	-48.89	270.28	1.04	-47.85
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004754464	0	27	-1.0	-46.05	269.36	1.41	-44.64
CC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004754465	0	33	-1.0	-52.42	273.94	2.44	-49.98
CCC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC(Cl)=N1	REAL250004754466	0	32	-1.0	-45.70	300.08	2.35	-43.35
CC(C)S(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004754467	0	39	-1.0	-51.91	302.33	2.97	-48.94
CCC1=NOC(COCC(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004754468	0	35	-1.0	-54.94	315.93	-0.68	-55.62
CC1=CN=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C)=C1	REAL250004754469	0	32	-1.0	-55.12	279.36	1.60	-53.52
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C2=CC=CO2)=C1	REAL250004754470	0	33	-1.0	-54.26	302.94	2.23	-52.03
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)(F)F)=N1	REAL250004754471	0	28	-1.0	-45.90	276.95	-0.41	-46.31
CC(C)S(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004754472	0	31	-1.0	-52.13	297.97	-0.64	-52.77
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004754473	0	29	-1.0	-58.09	266.83	0.69	-57.40
CCCC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC(=O)N1	REAL250004754474	0	36	-1.0	-55.75	315.12	1.26	-54.49
CC(C)S(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004754475	0	38	-1.0	-51.45	294.96	1.76	-49.69
CCOC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004754476	0	36	-1.0	-56.13	315.90	0.74	-55.39
CC1=CN=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1C	REAL250004754477	0	32	-1.0	-57.04	280.61	1.54	-55.50
CC(C)S(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004754478	0	40	0.0	-68.09	323.93	2.56	-65.53
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(=O)N1	REAL250004754479	0	36	-1.0	-63.49	309.14	1.54	-61.95
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004754480	0	26	-1.0	-41.36	263.36	0.93	-40.43
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004754481	0	34	-1.0	-61.01	291.36	2.29	-58.72
CC1=NC2=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CNC2=N1	REAL250004754482	0	32	-1.0	-74.89	288.22	1.10	-73.79
CC1=NC2=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CN=C2N1	REAL250004754482	1	32	-1.0	-63.47	288.13	1.13	-62.34
CC1=NN(CC(=O)[N-]S(=O)(=O)C(C)C)C2=NC=CC=C12	REAL250004754483	0	35	-1.0	-62.68	313.94	2.22	-60.46
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004754484	0	34	-1.0	-49.63	296.56	2.53	-47.10
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C(C)C)C(=O)N1	REAL250004754485	0	36	-1.0	-64.71	308.69	1.38	-63.33
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)S1	REAL250004754486	0	34	-1.0	-52.03	312.13	4.32	-47.71
CC(C)S(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004754487	0	37	-1.0	-47.71	291.05	1.15	-46.56
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004754488	0	31	-1.0	-51.49	284.50	1.40	-50.09
CC(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)OC2	REAL250004754489	0	38	-1.0	-49.53	303.07	1.54	-47.99
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004754490	0	39	-1.0	-50.76	304.50	3.34	-47.42
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)C)SN=N1	REAL250004754491	0	31	-1.0	-43.45	286.17	0.66	-42.79
CC(C)CC1(C(=O)[N-]S(=O)(=O)C(C)C)COC1	REAL250004754492	0	37	-1.0	-50.25	296.67	0.99	-49.26
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C=NN2C)NC1=O	REAL250004754493	0	33	-1.0	-57.07	298.70	-0.74	-57.81
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004754494	0	37	-1.0	-54.80	312.24	4.76	-50.04
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC(F)=CC(F)=C1	REAL250004754495	0	33	-1.0	-46.14	297.89	3.51	-42.63
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754496	0	32	-1.0	-46.74	286.48	1.84	-44.90
CC(C)S(=O)(=O)[N-]C(=O)C1=NOC=C1C1=CC=CC=C1	REAL250004754497	0	33	-1.0	-57.38	300.56	3.12	-54.26
CC(C)S(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004754498	0	39	-1.0	-50.58	311.32	3.47	-47.11
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004754499	0	40	-1.0	-49.81	321.10	4.04	-45.77
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004754500	0	42	-1.0	-50.63	325.13	3.89	-46.74
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(OC)=N1	REAL250004754501	0	34	-1.0	-53.79	303.15	-1.18	-54.97
CC(C)CC(C(=O)[N-]S(=O)(=O)C(C)C)C(C)C	REAL250004754502	0	41	-1.0	-49.00	316.83	4.07	-44.93
CC(C)S(=O)(=O)[N-]C(=O)C1C2CCC(C2)C1(C)C	REAL250004754503	0	40	-1.0	-51.68	302.56	3.56	-48.12
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004754504	0	34	-1.0	-57.55	302.95	-0.40	-57.95
CCC(=O)NC1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754505	0	36	-1.0	-63.32	317.26	0.21	-63.11
CC(C)S(=O)(=O)[N-]C(=O)CC(C(F)F)N1C=CC=N1	REAL250004754506	0	33	-1.0	-43.13	294.23	1.41	-41.72
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C(C)C)CCC1	REAL250004754507	0	34	-1.0	-46.65	286.28	2.85	-43.80
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004754508	0	28	-1.0	-50.79	271.11	2.73	-48.06
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004754509	0	30	-1.0	-55.87	278.13	-2.70	-58.57
CC(C)S(=O)(=O)[N-]C(=O)CC(C(F)F)N1C=CN=C1	REAL250004754510	0	33	-1.0	-47.08	296.22	2.94	-44.14
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004754511	0	30	-1.0	-64.82	276.53	-2.83	-67.65
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=CN=C12	REAL250004754512	0	32	-1.0	-58.78	290.46	3.13	-55.65
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(CC(F)(F)F)C=C1	REAL250004754513	0	30	-1.0	-61.08	288.91	1.30	-59.78
CC(C)S(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004754514	0	37	-1.0	-52.81	301.74	2.55	-50.26
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004754515	0	32	-1.0	-59.27	288.09	2.61	-56.66
CC(C)S(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004754516	0	33	-1.0	-46.66	291.32	2.86	-43.80
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)N=C1F	REAL250004754517	0	29	-1.0	-53.19	268.39	0.96	-52.23
CC(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004754518	0	30	-1.0	-49.91	280.99	0.16	-49.75
CC(C)S(=O)(=O)[N-]C(=O)CC1COCC(C)(C)O1	REAL250004754519	0	38	-1.0	-53.48	310.57	1.09	-52.39
CC(C)S(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004754520	0	37	-1.0	-50.05	296.35	1.12	-48.93
CC(C)S(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004754521	0	32	-1.0	-46.48	291.02	2.56	-43.92
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004754522	0	31	-1.0	-50.48	280.38	0.51	-49.97
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL250004754523	0	38	-1.0	-56.67	320.87	2.97	-53.70
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=NC=N2)=N1	REAL250004754524	0	32	-1.0	-50.99	297.11	4.02	-46.97
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)(C)C	REAL250004754525	0	36	-1.0	-47.75	286.90	3.01	-44.74
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004754526	0	37	-1.0	-51.63	299.52	3.74	-47.89
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004754527	0	33	-1.0	-54.92	289.96	1.78	-53.14
CCCCC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004754528	0	35	-1.0	-49.80	318.56	2.35	-47.45
CCC1=NC(C(=O)[N-]S(=O)(=O)C(C)C)=CS1	REAL250004754529	0	29	-1.0	-55.23	275.16	0.52	-54.71
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004754530	0	37	-1.0	-49.56	293.97	3.64	-45.92
CC(C)S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004754531	0	37	-1.0	-48.12	294.10	3.53	-44.59
CC(C)S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004754532	0	37	-1.0	-52.81	297.67	3.39	-49.42
COCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCCCO1	REAL250004754533	0	38	-1.0	-52.06	308.80	0.29	-51.77
CC(C)S(=O)(=O)[N-]C(=O)[C@]12CCO[C@@H]1CCCCC2	REAL250004754534	0	41	-1.0	-48.92	290.14	2.03	-46.89
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(Cl)=N1	REAL250004754535	0	30	-1.0	-48.31	285.54	-0.60	-48.91
CCC1=NC2=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CNC2=N1	REAL250004754536	0	35	-1.0	-74.62	308.59	2.02	-72.60
CCC1=NC2=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CN=C2N1	REAL250004754536	1	35	-1.0	-63.50	309.55	1.77	-61.73
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C2CCCCC2=N1	REAL250004754537	0	39	-1.0	-51.19	319.77	3.50	-47.69
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CS(=O)(=O)CC(=O)N1	REAL250004754538	0	31	-1.0	-49.79	286.92	-5.18	-54.97
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004754539	0	30	-1.0	-51.20	272.96	1.62	-49.58
CSC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754540	0	34	-1.0	-52.88	305.87	3.74	-49.14
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004754541	0	31	-1.0	-53.55	281.60	2.60	-50.95
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C(C)=C1	REAL250004754542	0	37	-1.0	-50.03	314.41	2.66	-47.37
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004754543	0	30	-1.0	-56.45	278.82	0.60	-55.85
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C(F)F)=C1	REAL250004754544	0	30	-1.0	-50.60	284.93	3.24	-47.36
CC(C)CC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004754545	0	35	-1.0	-50.02	314.97	2.30	-47.72
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCC(=O)C2=C1	REAL250004754546	0	35	-1.0	-57.11	306.01	2.06	-55.05
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004754547	0	29	-1.0	-53.38	272.84	1.36	-52.02
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C(F)=C1	REAL250004754548	0	30	-1.0	-53.64	285.39	3.21	-50.43
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004754549	0	35	-1.0	-53.02	283.76	3.46	-49.56
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004754550	0	37	-1.0	-50.82	296.40	3.45	-47.37
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754551	0	36	-1.0	-52.08	301.53	4.37	-47.71
COC(=O)C1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754552	0	36	-1.0	-53.17	316.53	3.56	-49.61
COC12CCC(C(=O)[N-]S(=O)(=O)C(C)C)(CC1)CC2	REAL250004754553	0	41	-1.0	-49.10	316.64	1.91	-47.19
CC(=O)N1CSC[C@H]1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754554	0	32	-1.0	-60.13	286.75	1.27	-58.86
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004754555	0	30	-1.0	-69.24	270.88	1.75	-67.49
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2SC=NC2=C1	REAL250004754556	0	29	-1.0	-55.03	277.04	1.62	-53.41
CC(C)S(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004754557	0	33	-1.0	-56.03	295.95	2.64	-53.39
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004754558	0	31	-1.0	-51.95	278.33	3.34	-48.61
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1Cl	REAL250004754559	0	31	-1.0	-53.60	292.33	3.81	-49.79
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004754560	0	31	-1.0	-50.47	284.74	3.41	-47.06
CC1=NC=C([N+](=O)[O-])N1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754561	0	32	-1.0	-51.05	295.87	3.13	-47.92
COC1=CC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754562	0	32	-1.0	-52.17	294.12	3.03	-49.14
CC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCCC(=O)C2=C1	REAL250004754563	0	36	-1.0	-59.91	312.77	1.34	-58.57
CC(C)S(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004754564	0	40	-1.0	-51.35	316.82	3.22	-48.13
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCCC2	REAL250004754565	0	40	-1.0	-55.86	317.06	4.98	-50.88
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004754566	0	37	-1.0	-50.03	289.02	3.38	-46.65
COC1(C(=O)[N-]S(=O)(=O)C(C)C)CCCCCC1	REAL250004754567	0	40	-1.0	-49.74	305.24	2.05	-47.69
CC(=O)NC(C)(C(=O)[N-]S(=O)(=O)C(C)C)C(C)C	REAL250004754568	0	39	-1.0	-46.88	310.88	0.50	-46.38
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004754569	0	37	-1.0	-55.10	307.01	4.67	-50.43
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N1C=CC=C1	REAL250004754570	0	35	-1.0	-55.42	305.60	5.27	-50.15
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004754571	0	37	-1.0	-52.74	312.21	4.77	-47.97
CC(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004754572	0	36	-1.0	-52.10	319.16	4.00	-48.10
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004754573	0	35	-1.0	-51.67	306.23	3.26	-48.41
CC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004754574	0	30	-1.0	-48.64	272.77	0.41	-48.23
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC(=O)C2)C=C1	REAL250004754575	0	36	-1.0	-55.16	314.23	3.97	-51.19
COC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754576	0	31	-1.0	-53.16	291.23	3.22	-49.94
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=C2CCCCN12	REAL250004754577	0	36	-1.0	-51.43	313.52	4.04	-47.39
CC(C)S(=O)(=O)[N-]C(=O)CC1=C(Cl)C=NN1C	REAL250004754578	0	30	-1.0	-48.22	284.92	0.88	-47.34
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004754579	0	33	-1.0	-57.67	287.93	1.00	-56.67
CC(C)S(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)C1CC1	REAL250004754580	0	40	-1.0	-49.11	328.59	6.08	-43.03
CC(C)S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004754581	0	37	-1.0	-49.30	295.98	3.67	-45.63
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](N2C=CC=C2)CC1	REAL250004754582	0	41	-1.0	-54.42	324.60	4.57	-49.85
CC1=CN=C2C(=C1)C=NN2CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754583	0	35	-1.0	-60.51	313.16	2.31	-58.20
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004754584	0	30	-1.0	-67.07	272.55	3.35	-63.72
CC1=CC=CN2N=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C12	REAL250004754585	0	33	-1.0	-61.68	296.57	2.42	-59.26
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCNC(=O)C2=C1	REAL250004754586	0	35	-1.0	-65.92	305.59	0.70	-65.22
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004754587	0	32	-1.0	-48.19	290.17	0.28	-47.91
CC1=CC2=CC=NC=C2C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754588	0	35	-1.0	-57.16	303.58	3.33	-53.83
CC(C)S(=O)(=O)[N-]C(=O)CCOCCOC(C)(C)C	REAL250004754589	0	43	-1.0	-48.66	353.45	1.29	-47.37
CCOCCOCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754590	0	37	-1.0	-48.53	319.40	0.11	-48.42
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCC(=O)NC2=C1	REAL250004754591	0	35	-1.0	-56.24	305.60	1.46	-54.78
CC1=CC=CN2C(CC(=O)[N-]S(=O)(=O)C(C)C)=CN=C12	REAL250004754592	0	36	-1.0	-55.77	316.36	3.80	-51.97
CC(C)S(=O)(=O)[N-]C(=O)COC1(C)CCOCC1	REAL250004754593	0	38	-1.0	-52.48	307.91	0.78	-51.70
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004754594	0	35	-1.0	-54.50	296.80	1.58	-52.92
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004754595	0	34	-1.0	-54.51	283.68	-1.25	-55.76
CC1=CSC(CC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754596	0	30	-1.0	-48.69	280.27	2.61	-46.08
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C(C)C)C(C)(C)C	REAL250004754597	0	39	-1.0	-45.90	309.81	0.79	-45.11
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OC(=O)NC2=C1	REAL250004754598	0	33	-1.0	-47.36	299.95	0.37	-46.99
C=CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004754599	0	40	-1.0	-53.54	344.72	5.81	-47.73
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)CC1	REAL250004754600	0	37	-1.0	-52.84	307.05	3.65	-49.19
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004754601	0	31	-1.0	-44.92	280.40	2.71	-42.21
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004754602	0	34	-1.0	-54.24	289.81	4.24	-50.00
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCCO1	REAL250004754603	0	39	-1.0	-50.08	317.15	0.83	-49.25
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004754604	0	27	-1.0	-50.27	265.96	0.69	-49.58
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1F	REAL250004754605	0	31	-1.0	-50.83	290.24	3.45	-47.38
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1C	REAL250004754606	0	34	-1.0	-53.05	295.48	2.30	-50.75
COC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CS1	REAL250004754607	0	28	-1.0	-58.91	267.09	1.47	-57.44
CC(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004754608	0	31	-1.0	-48.81	276.88	2.72	-46.09
COCC1(CC(=O)[N-]S(=O)(=O)C(C)C)CCCC1	REAL250004754609	0	40	-1.0	-49.45	317.90	2.06	-47.39
C#CCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCCCO1	REAL250004754610	0	36	-1.0	-50.55	300.74	2.10	-48.45
CC(C)S(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004754611	0	30	-1.0	-64.42	280.21	-1.23	-65.65
CC(C)S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004754612	0	33	-1.0	-49.34	286.17	0.16	-49.18
CC(=O)NC1CCC(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004754613	0	40	-1.0	-56.10	330.51	0.70	-55.40
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)N(C)C)N=C1	REAL250004754614	0	36	-1.0	-48.11	315.09	1.32	-46.79
CC(C)S(=O)(=O)[N-]C(=O)[C@H](C)CC1CCCCC1	REAL250004754615	0	42	-1.0	-49.28	327.43	4.31	-44.97
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2C(=C1)C=NN2C	REAL250004754616	0	36	-1.0	-51.22	317.76	2.81	-48.41
CC1=CC(COCC(=O)[N-]S(=O)(=O)C(C)C)=NO1	REAL250004754617	0	33	-1.0	-51.47	299.06	1.28	-50.19
CC1=CC=CC2=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CN=C12	REAL250004754618	0	35	-1.0	-51.85	307.18	3.50	-48.35
CCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C)=N1	REAL250004754619	0	36	-1.0	-52.87	311.57	2.13	-50.74
CCCN1N=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1C	REAL250004754620	0	36	-1.0	-51.63	310.11	2.03	-49.60
COC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(C)C)C(C)=C1	REAL250004754621	0	38	-1.0	-52.12	325.01	3.21	-48.91
CC(C)S(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004754622	0	27	-1.0	-51.16	262.29	0.56	-50.60
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C)=C1	REAL250004754623	0	36	-1.0	-48.70	316.76	3.53	-45.17
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004754624	0	37	-1.0	-46.81	296.44	1.29	-45.52
CC(=O)N[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004754625	0	40	-1.0	-49.66	325.82	1.16	-48.50
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004754626	0	41	-1.0	-49.66	332.59	4.87	-44.79
CC(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=C1	REAL250004754627	0	29	-1.0	-52.02	275.79	1.70	-50.32
CC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004754628	0	29	-1.0	-52.88	264.85	-0.41	-53.29
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754629	0	34	-1.0	-52.68	293.72	4.13	-48.55
CC(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004754630	0	40	-1.0	-51.94	303.81	3.40	-48.54
CC(C)S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CCOCC1	REAL250004754631	0	37	-1.0	-45.43	294.30	1.55	-43.88
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004754632	0	38	-1.0	-54.39	304.79	2.94	-51.45
CC(C)S(=O)(=O)[N-]C(=O)[C@]12CC(=O)N[C@H]1CCCC2	REAL250004754633	0	38	-1.0	-52.26	307.14	-0.13	-52.39
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004754634	0	36	-1.0	-49.82	306.58	3.02	-46.80
CC(C)S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004754635	0	28	-1.0	-50.95	269.63	0.75	-50.20
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)C(C)C)SC2=N1	REAL250004754636	0	30	-1.0	-46.79	286.61	2.66	-44.13
CC1=CC=C2SC(C(=O)[N-]S(=O)(=O)C(C)C)CC2=C1	REAL250004754637	0	35	-1.0	-50.90	312.48	4.39	-46.51
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C2CCC2)C=C1	REAL250004754638	0	40	-1.0	-49.41	334.16	5.41	-44.00
CC(C)S(=O)(=O)[N-]C(=O)C=C1C2CC3CC(C2)CC1C3	REAL250004754639	0	42	-1.0	-53.44	319.97	4.67	-48.77
CC1=CC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754640	0	36	-1.0	-49.32	306.74	3.16	-46.16
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)NC2=C1	REAL250004754641	0	34	-1.0	-56.43	300.33	-0.70	-57.13
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004754642	0	33	-1.0	-50.23	291.10	2.47	-47.76
CC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004754643	0	39	-1.0	-48.23	324.65	4.71	-43.52
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)(F)F)=C1	REAL250004754644	0	30	-1.0	-51.31	285.37	0.71	-50.60
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C(C)O1	REAL250004754645	0	33	-1.0	-52.91	290.16	2.51	-50.40
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2(F)F)N=C1	REAL250004754646	0	31	-1.0	-53.23	290.44	1.54	-51.69
CCC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C(C)O1	REAL250004754647	0	33	-1.0	-51.99	290.16	2.51	-49.48
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754648	0	35	-1.0	-56.14	291.77	2.34	-53.80
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004754649	0	32	-1.0	-48.97	283.90	0.31	-48.66
CC(C)S(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004754650	0	31	-1.0	-45.52	269.28	-0.08	-45.60
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004754651	0	34	-1.0	-58.70	301.18	1.96	-56.74
CC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)NCC2	REAL250004754652	0	32	-1.0	-72.58	285.07	0.07	-72.51
CC(C)S(=O)(=O)[N-]C(=O)COCCC1=CC=CS1	REAL250004754653	0	34	-1.0	-50.77	314.35	3.02	-47.75
COC(C(=O)[N-]S(=O)(=O)C(C)C)C1CCCOC1	REAL250004754654	0	38	-1.0	-51.42	310.34	1.30	-50.12
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004754655	0	34	-1.0	-59.16	299.66	4.00	-55.16
CC(C)S(=O)(=O)[N-]C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004754656	0	30	-1.0	-56.21	277.89	2.64	-53.57
CC(=O)N[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004754657	0	40	-1.0	-56.21	330.23	0.75	-55.46
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754658	0	41	-1.0	-48.35	320.59	3.62	-44.73
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004754659	0	37	-1.0	-51.56	317.73	4.87	-46.69
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)C(C)C2=C1	REAL250004754660	0	38	-1.0	-52.51	319.18	3.39	-49.12
CCCC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C(C)O1	REAL250004754661	0	36	-1.0	-51.56	311.66	3.29	-48.27
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004754662	0	33	-1.0	-58.66	292.11	1.74	-56.92
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004754663	0	33	-1.0	-55.41	288.97	-0.45	-55.86
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(F)F)O1	REAL250004754664	0	31	-1.0	-49.10	296.02	2.63	-46.47
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)N=C1	REAL250004754665	0	32	-1.0	-46.13	301.26	2.31	-43.82
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004754666	0	38	-1.0	-50.55	317.25	2.79	-47.76
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC12CCOCC2	REAL250004754667	0	41	-1.0	-52.25	314.34	2.01	-50.24
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004754668	0	31	-1.0	-54.07	282.35	0.74	-53.33
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)C)N(C)N=C1	REAL250004754669	0	36	-1.0	-49.83	303.86	2.38	-47.45
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004754670	0	27	-1.0	-46.65	260.47	2.02	-44.63
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC2=CC=CN=C2C=C1	REAL250004754671	0	35	-1.0	-51.86	309.27	3.23	-48.63
CSC(C(=O)[N-]S(=O)(=O)C(C)C)C(C)C	REAL250004754672	0	33	-1.0	-47.84	288.51	2.15	-45.69
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004754673	0	29	-1.0	-47.13	273.68	-4.69	-51.82
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CCC2)=NN1C	REAL250004754674	0	37	-1.0	-49.49	310.68	2.92	-46.57
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC(C)=N1	REAL250004754675	0	32	-1.0	-50.54	284.15	1.73	-48.81
CC(C)S(=O)(=O)[N-]C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004754676	0	34	-1.0	-49.67	301.43	4.23	-45.44
CC(C)S(=O)(=O)[N-]C(=O)CC1=CN=C2C(C)CCCN12	REAL250004754677	0	40	-1.0	-54.81	332.03	3.42	-51.39
CC1=NC2=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CN2C(C)=C1	REAL250004754678	0	36	-1.0	-72.90	316.71	4.05	-68.85
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1	REAL250004754679	0	33	-1.0	-47.16	291.48	3.44	-43.72
CC(C)S(=O)(=O)[N-]C(=O)CSCCC(F)(F)F	REAL250004754680	0	30	-1.0	-47.03	292.30	2.40	-44.63
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004754681	0	33	-1.0	-52.95	283.30	2.46	-50.49
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)OCC(F)(F)F	REAL250004754682	0	33	-1.0	-53.27	296.02	1.70	-51.57
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(F)(F)F	REAL250004754683	0	33	-1.0	-46.82	288.44	2.68	-44.14
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)N=C1	REAL250004754684	0	36	-1.0	-54.34	313.03	1.44	-52.90
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C2=CC=CC=C2N=C1	REAL250004754685	0	35	-1.0	-55.67	306.96	2.83	-52.84
COCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCCO1	REAL250004754686	0	35	-1.0	-53.56	296.58	-0.64	-54.20
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C2=NC=CC=C2C=C1	REAL250004754687	0	35	-1.0	-68.26	307.86	3.02	-65.24
CC(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004754688	0	40	-1.0	-51.94	303.81	3.40	-48.54
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC1S(C)(=O)=O	REAL250004754689	0	36	-1.0	-67.35	302.14	0.52	-66.83
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=NN(C)C=C1	REAL250004754690	0	36	-1.0	-53.81	307.81	1.68	-52.13
CCC1=NN(C)C(CC)=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754691	0	39	-1.0	-55.77	334.80	2.42	-53.35
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004754692	0	30	-1.0	-48.89	279.63	1.52	-47.37
CC(=O)NC1=CN=C(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754693	0	36	-1.0	-59.51	313.59	-0.03	-59.54
CC(C)S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004754694	0	30	-1.0	-44.20	265.25	0.51	-43.69
CC(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004754695	0	37	-1.0	-52.26	290.74	3.22	-49.04
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004754696	0	29	-1.0	-49.31	267.80	2.69	-46.62
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004754697	0	35	-1.0	-50.40	278.47	0.89	-49.51
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004754698	0	31	-1.0	-48.35	283.53	1.01	-47.34
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(SC=C2)S1	REAL250004754699	0	27	-1.0	-51.06	274.61	2.64	-48.42
CC(C)S(=O)(=O)[N-]C(=O)COCC1=CC=C(C#N)C=C1	REAL250004754700	0	35	-1.0	-51.96	323.74	3.50	-48.46
CC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754701	0	30	-1.0	-53.29	279.71	3.42	-49.87
CCC(CCOC)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754702	0	36	-1.0	-49.30	298.15	0.89	-48.41
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C2=CC=CC=C2N1C	REAL250004754703	0	37	-1.0	-62.61	320.16	4.28	-58.33
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004754704	0	30	-1.0	-45.79	270.50	1.34	-44.45
CCC(CC(=O)[N-]S(=O)(=O)C(C)C)CC1=CC=CC=C1	REAL250004754705	0	42	-1.0	-49.90	342.38	5.46	-44.44
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)N=CS1	REAL250004754706	0	29	-1.0	-54.79	270.25	0.57	-54.22
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004754707	0	27	-1.0	-53.99	262.33	1.92	-52.07
CC1=NC=C(CCC(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004754708	0	32	-1.0	-47.79	296.25	1.61	-46.18
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2C1	REAL250004754709	0	37	-1.0	-52.01	310.08	4.41	-47.60
CC1=CC=CC2=C(C(=O)[N-]S(=O)(=O)C(C)C)N=CC=C12	REAL250004754710	0	35	-1.0	-58.23	300.66	3.07	-55.16
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004754711	0	33	-1.0	-59.30	292.43	1.56	-57.74
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754712	0	36	-1.0	-49.82	302.74	2.58	-47.24
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=C(F)C=C21	REAL250004754713	0	32	-1.0	-58.95	289.10	2.75	-56.20
CC(C)S(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004754714	0	29	-1.0	-43.11	263.03	1.50	-41.61
CC(C)S(=O)(=O)[N-]C(=O)C1=C2NC=C(C#N)C2=CC=C1	REAL250004754715	0	32	-1.0	-48.17	296.05	2.94	-45.23
CC(C)S(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004754716	0	33	-1.0	-52.86	282.58	2.35	-50.51
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004754717	0	31	-1.0	-44.07	273.41	2.56	-41.51
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004754718	0	34	-1.0	-54.57	291.96	2.82	-51.75
CC(C)S(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004754719	0	33	-1.0	-48.35	275.37	-4.19	-52.54
CCC1CC(C(=O)[N-]S(=O)(=O)C(C)C)CCC1=O	REAL250004754720	0	38	-1.0	-48.17	309.82	2.92	-45.25
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=C1F	REAL250004754721	0	30	-1.0	-61.11	281.17	2.47	-58.64
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CC(=O)NC2=C1	REAL250004754722	0	32	-1.0	-49.04	292.30	-0.52	-49.56
CC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCOCC2	REAL250004754723	0	36	-1.0	-46.07	306.90	1.44	-44.63
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CC=CN=C1	REAL250004754724	0	37	-1.0	-49.22	316.30	1.27	-47.95
CC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004754725	0	32	-1.0	-46.62	286.02	2.79	-43.83
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004754726	0	35	-1.0	-49.76	290.33	0.95	-48.81
COCC1(CC(=O)[N-]S(=O)(=O)C(C)C)CCOCC1	REAL250004754727	0	41	-1.0	-46.82	319.72	0.06	-46.76
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004754728	0	33	-1.0	-57.54	287.14	2.25	-55.29
CC(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)CC1(C)C	REAL250004754729	0	37	-1.0	-45.44	297.45	-0.70	-46.14
CC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004754730	0	34	-1.0	-55.90	290.25	2.85	-53.05
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004754731	0	39	-1.0	-50.36	308.37	3.41	-46.95
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004754732	0	37	-1.0	-51.10	296.62	3.41	-47.69
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004754733	0	33	-1.0	-57.08	291.41	2.40	-54.68
CC1=CC(C2CCC2)=NC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754734	0	39	-1.0	-49.25	323.09	3.60	-45.65
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754735	0	30	-1.0	-55.92	268.66	0.84	-55.08
CC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCNC(=O)C2=C1	REAL250004754736	0	32	-1.0	-62.69	289.03	-2.52	-65.21
CC1=CC2=NC=CN=C2C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754737	0	34	-1.0	-52.96	297.90	1.30	-51.66
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754738	0	32	-1.0	-50.11	286.65	1.63	-48.48
CC(=O)NC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754739	0	39	-1.0	-59.43	319.30	1.55	-57.88
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2C(CC1)C2(F)F	REAL250004754740	0	37	-1.0	-52.45	298.60	3.59	-48.86
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C(C)C)CC=CC1	REAL250004754741	0	37	-1.0	-49.86	317.71	3.20	-46.66
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004754742	0	35	-1.0	-50.28	308.38	-0.24	-50.52
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004754743	0	32	-1.0	-47.96	286.72	-0.36	-48.32
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H](C2CC2)O1	REAL250004754744	0	41	-1.0	-54.77	332.94	4.19	-50.58
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC2CCC2)C=C1	REAL250004754745	0	40	-1.0	-53.27	336.88	5.80	-47.47
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004754746	0	31	-1.0	-54.86	282.00	-2.42	-57.28
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004754747	0	30	-1.0	-57.06	277.77	0.90	-56.16
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004754748	0	32	-1.0	-46.50	291.06	1.79	-44.71
CC(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)OC(C)(C)C1	REAL250004754749	0	43	-1.0	-49.15	336.48	2.62	-46.53
CC(C)S(=O)(=O)[N-]C(=O)C12OC3C4COCC3C1C42	REAL250004754750	0	35	-1.0	-56.29	291.78	-0.10	-56.39
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004754751	0	29	-1.0	-48.93	274.85	0.84	-48.09
CC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004754752	0	29	-1.0	-51.99	274.80	1.80	-50.19
CC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)C(C)C)C2=C1	REAL250004754753	0	33	-1.0	-57.51	295.54	3.14	-54.37
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2SCCCC2=C1	REAL250004754754	0	35	-1.0	-52.49	308.61	4.43	-48.06
CC1=CC=C2C(C(=O)[N-]S(=O)(=O)C(C)C)=COC2=C1	REAL250004754755	0	33	-1.0	-56.16	295.51	3.15	-53.01
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2N=C1	REAL250004754756	0	35	-1.0	-51.98	309.58	3.18	-48.80
CC(C)S(=O)(=O)[N-]C(=O)CN1N=NC(C(C)(C)C)=N1	REAL250004754757	0	37	-1.0	-51.95	322.20	0.51	-51.44
CC(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004754758	0	28	-1.0	-49.18	264.37	2.24	-46.94
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C2CC2(F)F)C=C1	REAL250004754759	0	31	-1.0	-62.48	292.47	1.67	-60.81
CC(C)S(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004754760	0	30	-1.0	-47.44	278.48	2.96	-44.48
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754761	0	32	-1.0	-44.36	292.65	-1.56	-45.92
COCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)OC=C1	REAL250004754762	0	31	-1.0	-51.47	280.44	-0.02	-51.49
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004754763	0	32	-1.0	-54.65	294.79	0.24	-54.41
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2N=CC(C#N)=C2N=C1	REAL250004754764	0	30	-1.0	-43.50	289.36	1.66	-41.84
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(S1)N(C)N=C2	REAL250004754765	0	30	-1.0	-51.41	286.81	1.27	-50.14
CC(C)S(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004754766	0	38	-1.0	-47.30	275.92	4.52	-42.78
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754767	0	30	-1.0	-50.83	270.55	-0.28	-51.11
CC(C)S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004754768	0	29	-1.0	-48.75	260.10	-2.84	-51.59
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004754769	0	33	-1.0	-50.75	291.10	0.90	-49.85
COC(C(=O)[N-]S(=O)(=O)C(C)C)C1CC(F)(F)C1	REAL250004754770	0	34	-1.0	-48.75	302.18	2.21	-46.54
CC(C)S(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004754771	0	35	-1.0	-50.66	295.93	0.34	-50.32
CC(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004754772	0	42	-1.0	-50.75	322.05	3.60	-47.15
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2C(=C1)CCN2C	REAL250004754773	0	39	-1.0	-50.27	328.93	2.71	-47.56
CC1=CC(CCC(=O)[N-]S(=O)(=O)C(C)C)=NN1C	REAL250004754774	0	36	-1.0	-53.76	312.97	1.82	-51.94
CC(C)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004754775	0	30	-1.0	-47.32	265.19	1.91	-45.41
CC(C)S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004754776	0	36	-1.0	-46.57	295.85	2.41	-44.16
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004754777	0	32	-1.0	-51.04	288.01	-0.23	-51.27
CC(C)S(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004754778	0	25	-1.0	-52.35	254.29	0.03	-52.32
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=NN1CC	REAL250004754779	0	36	-1.0	-52.98	310.09	1.97	-51.01
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1F	REAL250004754780	0	31	-1.0	-47.93	294.44	3.28	-44.65
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004754781	0	35	-1.0	-53.88	299.74	2.32	-51.56
CCOCC1=NC(C(=O)[N-]S(=O)(=O)C(C)C)=CS1	REAL250004754782	0	33	-1.0	-56.18	309.20	-0.22	-56.40
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1F	REAL250004754783	0	32	-1.0	-55.38	290.83	2.75	-52.63
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004754784	0	32	-1.0	-50.44	280.90	-1.77	-52.21
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004754785	0	32	-1.0	-43.15	278.47	-0.14	-43.29
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754786	0	31	-1.0	-51.24	278.35	-1.03	-52.27
CC(C)S(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004754787	0	32	-1.0	-51.23	290.17	0.73	-50.50
CCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004754788	0	30	-1.0	-58.13	286.07	1.30	-56.83
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004754789	0	29	-1.0	-50.47	270.44	1.68	-48.79
COC1=NSC(C=CC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754790	0	31	-1.0	-46.50	298.20	-0.63	-47.13
CCC(C(=O)[N-]S(=O)(=O)C(C)C)C1CCOCC1	REAL250004754791	0	40	-1.0	-50.16	309.10	1.74	-48.42
CC(C)S(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004754792	0	37	-1.0	-49.40	307.61	-0.14	-49.54
CC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004754793	0	33	-1.0	-48.94	290.07	2.22	-46.72
CC(C)S(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004754794	0	36	-1.0	-47.80	300.27	3.26	-44.54
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004754795	0	35	-1.0	-53.36	290.78	1.21	-52.15
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCCC2=C1	REAL250004754796	0	35	-1.0	-53.05	305.58	0.70	-52.35
CC(C)N1CC(C(=O)[N-]S(=O)(=O)C(C)C)CCC1=O	REAL250004754797	0	40	-1.0	-45.07	321.88	1.91	-43.16
CC(C)S(=O)(=O)[N-]C(=O)CC1CCCC2(CCC2)O1	REAL250004754798	0	41	-1.0	-55.41	328.05	3.62	-51.79
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004754799	0	32	-1.0	-64.25	288.23	-0.28	-64.53
CC(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)CC12CCC2	REAL250004754800	0	38	-1.0	-51.94	307.23	0.02	-51.92
COC1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C(C)C)C[C@H]12	REAL250004754801	0	38	-1.0	-50.08	309.94	1.81	-48.27
CC1=CC2=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CC=C2O1	REAL250004754802	0	33	-1.0	-58.31	293.05	3.36	-54.95
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004754803	0	34	-1.0	-51.41	286.68	4.10	-47.31
CC(C)S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2(C)C	REAL250004754804	0	43	-1.0	-50.11	322.70	4.14	-45.97
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004754805	0	40	-1.0	-49.96	314.16	4.07	-45.89
CCC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754806	0	38	-1.0	-62.08	323.85	4.36	-57.72
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004754807	0	30	-1.0	-54.58	278.66	3.53	-51.05
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OCC2CC2)=C1	REAL250004754808	0	38	-1.0	-56.10	329.03	4.05	-52.05
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(F)F)=C1	REAL250004754809	0	33	-1.0	-53.54	298.96	3.80	-49.74
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004754810	0	30	-1.0	-54.18	282.67	3.65	-50.53
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C)=CO1	REAL250004754811	0	33	-1.0	-55.02	293.53	2.40	-52.62
CC(C)S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004754812	0	37	-1.0	-53.23	291.95	3.31	-49.92
CC1=NC=C2CC(C(=O)[N-]S(=O)(=O)C(C)C)CCC2=N1	REAL250004754813	0	38	-1.0	-47.25	320.19	2.44	-44.81
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC(C)=N1	REAL250004754814	0	33	-1.0	-49.39	294.74	-0.39	-49.78
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754815	0	39	-1.0	-45.93	309.23	1.23	-44.70
CC(C)S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004754816	0	32	-1.0	-52.54	273.14	-0.22	-52.76
CC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004754817	0	35	-1.0	-45.39	285.34	2.20	-43.19
CC(C)S(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004754818	0	27	-1.0	-45.17	263.92	1.92	-43.25
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C(C)C=N1	REAL250004754819	0	32	-1.0	-48.88	278.97	1.68	-47.20
CC1=CC(F)=CC(C(C)C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754820	0	36	-1.0	-51.25	313.14	4.06	-47.19
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004754821	0	34	-1.0	-54.23	288.48	1.76	-52.47
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004754822	0	33	-1.0	-52.28	286.55	2.32	-49.96
CC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754823	0	35	-1.0	-45.98	304.75	2.49	-43.49
CC(C)S(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004754824	0	37	-1.0	-53.94	299.81	1.79	-52.15
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)C(C)C)N1C	REAL250004754825	0	35	-1.0	-53.13	305.20	2.47	-50.66
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C)=N1	REAL250004754826	0	34	-1.0	-45.35	295.47	1.45	-43.90
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004754827	0	38	-1.0	-51.75	299.09	1.47	-50.28
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C1C2C1(F)F	REAL250004754828	0	35	-1.0	-48.24	288.70	3.28	-44.96
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004754829	0	34	-1.0	-51.08	287.12	3.12	-47.96
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=NC(C)=N1	REAL250004754830	0	31	-1.0	-51.44	280.13	0.74	-50.70
CCC1=NN(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1Cl	REAL250004754831	0	33	-1.0	-48.09	302.79	2.20	-45.89
CC(C)S(=O)(=O)[N-]C(=O)C1CC(=O)NC2=NC=CC=C21	REAL250004754832	0	34	-1.0	-54.33	299.68	0.26	-54.07
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004754833	0	38	-1.0	-49.67	309.60	2.50	-47.17
CC(C)S(=O)(=O)[N-]C(=O)C1=C2COC(C)(C)C2=NN1	REAL250004754834	0	35	-1.0	-47.17	304.35	-0.81	-47.98
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004754835	0	29	-1.0	-51.91	270.31	0.02	-51.89
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CCCC2)N=C1	REAL250004754836	0	37	-1.0	-51.70	313.24	2.57	-49.13
CC(C)S(=O)(=O)[N-]C(=O)CCN1C=CC2=CC=CN=C21	REAL250004754837	0	36	-1.0	-52.66	317.28	4.03	-48.63
CCCC1=NC(C(=O)[N-]S(=O)(=O)C(C)C)=CS1	REAL250004754838	0	32	-1.0	-54.99	296.41	1.34	-53.65
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1Cl	REAL250004754839	0	30	-1.0	-48.08	281.30	1.46	-46.62
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004754840	0	26	-1.0	-41.00	253.46	0.48	-40.52
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754841	0	30	-1.0	-51.65	275.82	0.38	-51.27
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754842	0	33	-1.0	-59.55	292.64	1.93	-57.62
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004754843	0	34	-1.0	-51.44	286.39	4.12	-47.32
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C(C)C)=C1F	REAL250004754844	0	30	-1.0	-61.41	276.02	-0.28	-61.69
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004754845	0	28	-1.0	-66.13	270.37	0.53	-65.60
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004754846	0	32	-1.0	-56.61	281.60	2.12	-54.49
CC(C)S(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004754847	0	35	-1.0	-48.09	285.15	1.08	-47.01
COC1=CC=C(C(C)=CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004754848	0	38	-1.0	-49.86	327.53	3.45	-46.41
CC(C)S(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004754849	0	32	-1.0	-52.05	291.91	0.42	-51.63
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)(C)OC2=C1	REAL250004754850	0	36	-1.0	-52.30	313.90	2.58	-49.72
COC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754851	0	36	-1.0	-60.16	310.45	2.21	-57.95
CC1=CC(=O)N(CCC(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004754852	0	35	-1.0	-52.99	310.25	2.23	-50.76
CC1=CSC2=C(C(=O)[N-]S(=O)(=O)C(C)C)N=CN=C12	REAL250004754853	0	31	-1.0	-51.86	293.21	2.05	-49.81
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004754854	0	28	-1.0	-48.61	264.90	0.98	-47.63
CC(C)S(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004754855	0	33	-1.0	-44.67	286.85	2.93	-41.74
CC(C)S(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004754856	0	35	-1.0	-52.34	311.54	3.04	-49.30
CC(C)S(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=C2OCOC2=C1	REAL250004754857	0	36	-1.0	-48.93	311.12	2.03	-46.90
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(F)=CC=C21	REAL250004754858	0	33	-1.0	-52.91	293.86	4.52	-48.39
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004754859	0	29	-1.0	-51.10	268.34	-0.49	-51.59
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1(F)F	REAL250004754860	0	31	-1.0	-48.13	285.84	2.30	-45.83
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004754861	0	40	-1.0	-52.45	325.48	2.28	-50.17
CCC(CC(=O)[N-]S(=O)(=O)C(C)C)C1CCC1	REAL250004754862	0	39	-1.0	-48.93	308.22	3.67	-45.26
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754863	0	33	-1.0	-51.06	290.80	2.12	-48.94
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754864	0	33	-1.0	-49.78	291.20	2.11	-47.67
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC(Cl)=C1	REAL250004754865	0	30	-1.0	-48.32	290.25	2.03	-46.29
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754866	0	31	-1.0	-51.40	282.53	3.13	-48.27
COC1=CSC(C(=O)[N-]S(=O)(=O)C(C)C)=C1OC	REAL250004754867	0	32	-1.0	-55.26	297.94	1.03	-54.23
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004754868	0	37	-1.0	-50.79	287.84	3.22	-47.57
CC1=CC2=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C2C=C1	REAL250004754869	0	35	-1.0	-51.51	308.44	3.32	-48.19
COC1=C(F)C=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1F	REAL250004754870	0	31	-1.0	-52.96	289.77	1.82	-51.14
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C2=COC=C2)=C1	REAL250004754871	0	33	-1.0	-50.99	299.94	2.08	-48.91
CC(C)S(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)C1(C)C	REAL250004754872	0	36	-1.0	-51.39	303.11	-1.00	-52.39
CCCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)OC=N1	REAL250004754873	0	32	-1.0	-50.50	283.84	-1.03	-51.53
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004754874	0	32	-1.0	-55.92	279.51	1.56	-54.36
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004754875	0	33	-1.0	-53.50	287.30	0.54	-52.96
CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004754876	0	39	-1.0	-49.11	332.54	5.09	-44.02
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC1=O	REAL250004754877	0	36	-1.0	-58.95	309.15	2.41	-56.54
C=CC1(CC(=O)[N-]S(=O)(=O)C(C)C)CCOCC1	REAL250004754878	0	38	-1.0	-45.85	296.51	1.17	-44.68
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2=NN(C)C=C2)C=N1	REAL250004754879	0	34	-1.0	-65.84	311.37	3.32	-62.52
CC(=CC1=CC=C(F)C=C1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754880	0	34	-1.0	-49.24	299.47	4.11	-45.13
CCCCC1=NC(C(=O)[N-]S(=O)(=O)C(C)C)=CS1	REAL250004754881	0	35	-1.0	-54.95	318.15	2.08	-52.87
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CF)C=C1	REAL250004754882	0	32	-1.0	-55.93	294.82	2.87	-53.06
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004754883	0	30	-1.0	-59.73	269.80	0.43	-59.30
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)(C)CC1	REAL250004754884	0	42	-1.0	-51.32	317.64	3.65	-47.67
CC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC1C(F)(F)F	REAL250004754885	0	28	-1.0	-46.41	268.51	1.91	-44.50
CC(C)S(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004754886	0	35	-1.0	-53.41	280.35	1.01	-52.40
CC(C)S(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004754887	0	36	-1.0	-54.44	289.65	0.34	-54.10
CC(=O)CC1(C(=O)[N-]S(=O)(=O)C(C)C)CCCC1	REAL250004754888	0	38	-1.0	-62.13	309.60	3.19	-58.94
CC(C)S(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004754889	0	38	-1.0	-46.78	310.44	2.62	-44.16
CCC1=CN2C(=N1)C=CC=C2C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754890	0	36	-1.0	-51.09	311.48	4.33	-46.76
CC(C)S(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004754891	0	37	-1.0	-59.42	304.67	3.07	-56.35
CC(C)S(=O)(=O)[N-]C(=O)CC1CCN2C=NC=C2C1	REAL250004754892	0	37	-1.0	-53.46	306.76	3.76	-49.70
CC(C)S(=O)(=O)[N-]C(=O)CCCCCN1C=NN=N1	REAL250004754893	0	37	-1.0	-59.40	323.82	2.35	-57.05
CC(C)S(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004754894	0	31	-1.0	-48.50	285.96	0.94	-47.56
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)NCC2=C1	REAL250004754895	0	34	-1.0	-51.32	300.30	-0.67	-51.99
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=C(F)C=C21	REAL250004754896	0	33	-1.0	-61.95	301.98	2.18	-59.77
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CCOC2)C=C1	REAL250004754897	0	38	-1.0	-52.46	319.95	2.92	-49.54
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004754898	0	36	-1.0	-51.91	298.13	2.87	-49.04
CC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C12	REAL250004754899	0	33	-1.0	-57.36	286.08	2.49	-54.87
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004754900	0	29	-1.0	-58.38	265.85	0.93	-57.45
CC1=C2N=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CN2N=C1	REAL250004754901	0	32	-1.0	-51.60	291.15	1.70	-49.90
CC(C)S(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004754902	0	29	-1.0	-60.06	276.00	2.40	-57.66
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004754903	0	29	-1.0	-53.34	276.09	1.25	-52.09
C#CCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCCC1	REAL250004754904	0	35	-1.0	-51.88	286.75	3.67	-48.21
CC(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004754905	0	31	-1.0	-46.59	275.12	0.20	-46.39
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CS2	REAL250004754906	0	33	-1.0	-54.79	292.37	2.00	-52.79
CC(C)S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004754907	0	30	-1.0	-45.89	272.08	2.92	-42.97
CC(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CCC1(C)C	REAL250004754908	0	39	-1.0	-45.61	306.09	3.26	-42.35
CC1=C(C#N)C(C(=O)[N-]S(=O)(=O)C(C)C)=C(C)S1	REAL250004754909	0	31	-1.0	-59.19	299.72	2.80	-56.39
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754910	0	33	-1.0	-54.47	293.35	2.35	-52.12
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C([N+](=O)[O-])=C1	REAL250004754911	0	32	-1.0	-63.93	291.92	3.97	-59.96
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754912	0	30	-1.0	-51.73	274.53	2.47	-49.26
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=NNC1=O	REAL250004754913	0	29	-1.0	-44.73	266.52	-1.72	-46.45
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004754914	0	29	-1.0	-61.95	267.96	0.46	-61.49
CC(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)C(C)C1	REAL250004754915	0	42	-1.0	-49.07	315.84	3.82	-45.25
CC(C)S(=O)(=O)[N-]C(=O)C12CC3CC(C1)C(=O)C(C3)C2	REAL250004754916	0	40	-1.0	-49.23	312.69	3.16	-46.07
CC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004754917	0	31	-1.0	-52.96	277.51	0.67	-52.29
CC(C)S(=O)(=O)[N-]C(=O)C1CCCN1C1=CN=CC=N1	REAL250004754918	0	37	-1.0	-49.38	308.25	-0.45	-49.83
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004754919	0	31	-1.0	-51.95	278.33	3.34	-48.61
COC(=O)C1(C(=O)[N-]S(=O)(=O)C(C)C)CC1C	REAL250004754920	0	33	-1.0	-48.73	287.40	2.11	-46.62
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004754921	0	27	-1.0	-45.36	260.49	2.57	-42.79
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC2=C1N(C)N=N2	REAL250004754922	0	36	-1.0	-47.84	301.23	0.58	-47.26
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1F	REAL250004754923	0	36	-1.0	-59.33	309.13	4.21	-55.12
CC(C)C1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754924	0	36	-1.0	-57.17	310.49	4.25	-52.92
CC(C)S(=O)(=O)[N-]C(=O)C1=C(F)C2=CC=CC=C2C=C1	REAL250004754925	0	33	-1.0	-59.87	295.77	4.54	-55.33
CC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1=CC=CC=C1	REAL250004754926	0	33	-1.0	-50.89	297.40	3.07	-47.82
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754927	0	30	-1.0	-43.84	278.20	1.34	-42.50
CCN1C(=O)N(CC(=O)[N-]S(=O)(=O)C(C)C)N=C1C	REAL250004754928	0	36	-1.0	-64.12	318.92	2.10	-62.02
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004754929	0	35	-1.0	-52.51	306.88	-0.11	-52.62
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004754930	0	32	-1.0	-52.85	285.05	3.95	-48.90
COCC1(C(=O)[N-]S(=O)(=O)C(C)C)CC=CCC1	REAL250004754931	0	38	-1.0	-53.07	311.45	1.74	-51.33
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCOC1	REAL250004754932	0	38	-1.0	-49.95	314.04	2.72	-47.23
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004754933	0	35	-1.0	-51.17	291.02	1.93	-49.24
CC1=CC=C(OC(C)C(=O)[N-]S(=O)(=O)C(C)C)C(C)=C1	REAL250004754934	0	40	-1.0	-53.28	336.43	4.59	-48.69
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004754935	0	29	-1.0	-64.41	264.18	1.08	-63.33
COC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1C	REAL250004754936	0	36	-1.0	-54.59	310.90	3.38	-51.21
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754937	0	42	-1.0	-48.20	335.64	5.04	-43.16
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754938	0	39	-1.0	-49.14	316.31	3.66	-45.48
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOC(=O)C2=C1	REAL250004754939	0	34	-1.0	-62.94	301.77	3.18	-59.76
CC(C)COC(C(=O)[N-]S(=O)(=O)C(C)C)C(C)C	REAL250004754940	0	42	-1.0	-51.78	336.38	4.00	-47.78
CNC(=O)N1CCC(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004754941	0	39	-1.0	-55.41	319.80	0.17	-55.24
CC1=CC2=CC=CN=C2C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754942	0	35	-1.0	-66.33	306.20	3.73	-62.60
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004754943	0	29	-1.0	-56.64	266.13	3.40	-53.24
CC(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004754944	0	35	-1.0	-47.84	290.09	1.35	-46.49
CC(C)S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004754945	0	33	-1.0	-48.75	275.45	0.70	-48.05
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004754946	0	33	-1.0	-47.05	289.25	2.53	-44.52
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C2=CC=CN=C2C=C1	REAL250004754947	0	35	-1.0	-55.50	306.36	2.84	-52.66
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754948	0	29	-1.0	-55.00	273.03	3.47	-51.53
CC(C)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL250004754949	0	33	-1.0	-47.14	291.48	3.44	-43.70
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004754950	0	37	-1.0	-52.16	311.76	4.67	-47.49
CCC(CC(=O)[N-]S(=O)(=O)C(C)C)CC(F)(F)F	REAL250004754951	0	35	-1.0	-48.17	293.67	2.63	-45.54
CC(C)S(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004754952	0	35	-1.0	-48.78	280.06	0.87	-47.91
CC(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004754953	0	35	-1.0	-49.25	289.83	0.92	-48.33
CC(C)S(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004754954	0	31	-1.0	-63.30	279.94	0.87	-62.43
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CC2=CC=CC=C21	REAL250004754956	0	36	-1.0	-53.53	303.92	5.07	-48.46
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004754957	0	36	-1.0	-50.41	315.95	0.42	-49.99
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1COCC2	REAL250004754958	0	35	-1.0	-60.92	301.18	-0.12	-61.04
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004754959	0	36	-1.0	-50.56	306.49	4.05	-46.51
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004754960	0	33	-1.0	-47.03	289.12	-0.36	-47.39
CC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004754961	0	33	-1.0	-46.84	284.41	2.59	-44.25
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)N1C	REAL250004754962	0	31	-1.0	-53.11	286.85	3.29	-49.82
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=NN1CC(F)F	REAL250004754963	0	33	-1.0	-51.27	300.92	1.50	-49.77
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=NN1C1CCC1	REAL250004754964	0	37	-1.0	-52.47	314.03	2.59	-49.88
COCCOCC=CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004754965	0	35	-1.0	-54.62	310.81	-0.28	-54.90
CC1=C(CC(=O)[N-]S(=O)(=O)C(C)C)SC=C1	REAL250004754966	0	30	-1.0	-49.07	277.79	2.52	-46.55
CCC(C(=O)[N-]S(=O)(=O)C(C)C)N1C=NC=N1	REAL250004754967	0	32	-1.0	-44.05	280.31	2.63	-41.42
CC1=NN(CC(=O)[N-]S(=O)(=O)C(C)C)C(C)=C1C	REAL250004754968	0	36	-1.0	-54.61	309.75	1.91	-52.70
C#CCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCOC1	REAL250004754969	0	33	-1.0	-48.94	284.19	1.16	-47.78
CC(=O)C1=NC(C(=O)[N-]S(=O)(=O)C(C)C)=CS1	REAL250004754970	0	28	-1.0	-60.02	276.59	-0.35	-60.37
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC(C(F)(F)F)=CO1	REAL250004754971	0	30	-1.0	-47.95	290.03	2.03	-45.92
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004754972	0	30	-1.0	-51.68	272.92	2.06	-49.62
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004754973	0	33	-1.0	-48.25	280.35	3.09	-45.16
CC(C)S(=O)(=O)[N-]C(=O)CC1CCCC(C)(C)O1	REAL250004754974	0	40	-1.0	-53.54	317.00	2.89	-50.65
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754975	0	34	-1.0	-49.71	290.73	0.78	-48.93
CC(C)S(=O)(=O)[N-]C(=O)CN1C=CC2=CC(F)=CC=C21	REAL250004754976	0	34	-1.0	-48.58	307.82	4.42	-44.16
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004754977	0	33	-1.0	-51.50	283.61	2.32	-49.18
COC(C(=O)[N-]S(=O)(=O)C(C)C)C1=CC=CN=C1	REAL250004754978	0	33	-1.0	-54.01	295.64	1.07	-52.94
CCSC1CCC(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004754979	0	40	-1.0	-47.70	333.29	4.35	-43.35
CC1=CC(CCC(=O)[N-]S(=O)(=O)C(C)C)=CC(C)=N1	REAL250004754980	0	38	-1.0	-47.93	327.66	3.13	-44.80
CC1=CC2=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C2C=C1	REAL250004754981	0	36	-1.0	-54.75	313.21	5.20	-49.55
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004754982	0	33	-1.0	-49.35	294.44	0.42	-48.93
CC1=NN(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754983	0	37	-1.0	-53.62	311.48	2.41	-51.21
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004754984	0	33	-1.0	-52.73	294.22	3.18	-49.55
CC(C)S(=O)(=O)[N-]C(=O)C1CC(OC(F)(F)F)C1	REAL250004754985	0	31	-1.0	-45.11	287.29	0.68	-44.43
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(S(C)(=O)=O)=CO1	REAL250004754986	0	30	-1.0	-59.28	291.49	-2.41	-61.69
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2COCCC2=C1	REAL250004754987	0	38	-1.0	-50.20	321.80	2.95	-47.25
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2CCOCC2=C1	REAL250004754988	0	38	-1.0	-51.24	321.86	2.95	-48.29
CC(C)S(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004754989	0	33	-1.0	-51.09	278.54	1.60	-49.49
CCN1N=NC(C(=O)[N-]S(=O)(=O)C(C)C)=C1C	REAL250004754990	0	32	-1.0	-53.92	283.79	-0.22	-54.14
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CN(C)C1=O	REAL250004754991	0	33	-1.0	-47.43	291.83	1.68	-45.75
CC(C)S(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004754992	0	36	-1.0	-48.23	299.11	3.23	-45.00
CC(C)S(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004754993	0	33	-1.0	-48.37	289.88	2.84	-45.53
CC1=CC(Cl)=C(C(=O)[N-]S(=O)(=O)C(C)C)S1	REAL250004754994	0	27	-1.0	-51.69	272.50	2.48	-49.21
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N(C2CC2)C1	REAL250004754995	0	38	-1.0	-46.08	314.75	1.86	-44.22
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC=C1C#N	REAL250004754996	0	27	-1.0	-48.04	275.60	1.10	-46.94
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004754997	0	32	-1.0	-73.47	282.60	1.02	-72.45
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1Cl	REAL250004754998	0	33	-1.0	-49.79	302.59	4.08	-45.71
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004754999	0	37	-1.0	-53.02	320.51	5.25	-47.77
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1F	REAL250004755000	0	34	-1.0	-49.02	316.09	4.04	-44.98
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004755001	0	36	-1.0	-51.22	303.74	2.95	-48.27
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004755002	0	34	-1.0	-47.85	297.67	2.32	-45.53
CC(C)S(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004755003	0	37	-1.0	-47.38	289.21	0.91	-46.47
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004755004	0	29	-1.0	-48.30	261.60	3.52	-44.78
C=CCOCC(C(=O)[N-]S(=O)(=O)C(C)C)C(C)(C)C	REAL250004755005	0	43	-1.0	-46.28	341.70	3.69	-42.59
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=NN1C	REAL250004755006	0	30	-1.0	-54.10	273.60	1.29	-52.81
CC1=NN(C2CCC2)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004755007	0	37	-1.0	-51.14	314.03	3.25	-47.89
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004755008	0	31	-1.0	-51.74	274.76	1.27	-50.47
CC(C)S(=O)(=O)[N-]C(=O)CC1OCCCC1(C)C	REAL250004755009	0	40	-1.0	-52.78	311.85	2.54	-50.24
CC(=O)NC(COC(C)C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004755010	0	40	-1.0	-56.95	336.23	-0.01	-56.96
CC(C)S(=O)(=O)[N-]C(=O)CCC1COC(C)(C)O1	REAL250004755011	0	38	-1.0	-48.40	320.19	1.00	-47.40
CC(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)CO2	REAL250004755012	0	38	-1.0	-53.21	302.94	1.63	-51.58
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004755013	0	30	-1.0	-55.35	273.21	2.58	-52.77
CC(C)S(=O)(=O)[N-]C(=O)C1=NC=C(F)C2=CC=CC=C21	REAL250004755014	0	32	-1.0	-50.94	288.23	2.63	-48.31
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004755015	0	33	-1.0	-66.38	288.10	0.62	-65.76
CCN1N=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1C	REAL250004755016	0	33	-1.0	-60.43	291.01	1.25	-59.18
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004755017	0	34	-1.0	-54.72	289.39	3.62	-51.10
CC(C)S(=O)(=O)[N-]C(=O)CC1=CN(C(C)(C)C)N=C1	REAL250004755018	0	39	-1.0	-52.13	331.19	2.63	-49.50
CC1=CC=C(C2(C(=O)[N-]S(=O)(=O)C(C)C)CC2)C(F)=C1	REAL250004755019	0	37	-1.0	-57.42	323.88	4.78	-52.64
CCCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)N=NN1CC	REAL250004755020	0	38	-1.0	-55.11	326.74	1.27	-53.84
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C=C(C#N)C=CN2N=C1	REAL250004755021	0	31	-1.0	-55.83	293.88	2.30	-53.53
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004755022	0	29	-1.0	-50.02	267.86	0.74	-49.28
CC(C)S(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004755023	0	33	-1.0	-47.31	293.06	-0.15	-47.46
CC(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004755024	0	37	-1.0	-49.54	305.07	3.76	-45.78
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004755025	0	36	-1.0	-47.29	293.82	3.06	-44.23
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004755026	0	34	-1.0	-47.90	289.62	1.43	-46.47
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004755027	0	29	-1.0	-51.36	273.66	2.26	-49.10
CC(C)S(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004755028	0	31	-1.0	-53.00	281.87	0.43	-52.57
C#CC1=CC=C(C2CC2C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004755029	0	36	-1.0	-51.57	323.30	5.43	-46.14
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C2=CC=CC=C2C=N1	REAL250004755030	0	35	-1.0	-59.62	307.35	3.01	-56.61
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1(F)F	REAL250004755031	0	34	-1.0	-49.76	290.60	3.43	-46.33
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004755032	0	39	-1.0	-51.52	308.57	3.52	-48.00
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004755033	0	30	-1.0	-49.62	273.12	1.64	-47.98
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C(=O)NCCN2N=C1	REAL250004755034	0	32	-1.0	-66.12	284.15	-1.21	-67.33
CC(C)S(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004755035	0	36	-1.0	-46.67	295.85	2.50	-44.17
CC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004755036	0	33	-1.0	-52.63	285.37	2.12	-50.51
CC(C)S(=O)(=O)[N-]C(=O)C1=COC(C2=CN(C)N=C2)=N1	REAL250004755037	0	33	-1.0	-56.55	308.13	-1.78	-58.33
CC1=CN2C(C(=O)[N-]S(=O)(=O)C(C)C)=CN=C2S1	REAL250004755038	0	30	-1.0	-54.04	284.27	2.72	-51.32
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL250004755039	0	38	-1.0	-56.39	318.67	2.67	-53.72
CC1=CC2=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CN=C2C=C1	REAL250004755040	0	35	-1.0	-51.52	308.45	3.32	-48.20
CC(C)S(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004755041	0	33	-1.0	-45.14	275.54	-1.49	-46.63
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC(=O)C2)CC1	REAL250004755042	0	39	-1.0	-51.94	317.65	3.19	-48.75
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004755043	0	34	-1.0	-59.43	301.96	1.99	-57.44
CCC(CCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004755044	0	42	-1.0	-49.67	344.07	6.23	-43.44
CC(C)S(=O)(=O)[N-]C(=O)C1CC12CCC(F)(F)CC2	REAL250004755045	0	37	-1.0	-49.00	309.85	3.80	-45.20
COC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004755046	0	30	-1.0	-55.19	293.15	1.82	-53.37
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004755047	0	38	-1.0	-50.55	317.25	2.79	-47.76
COC1CC(CC(=O)[N-]S(=O)(=O)C(C)C)C1(C)C	REAL250004755048	0	40	-1.0	-48.50	325.34	2.02	-46.48
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004755049	0	34	-1.0	-51.33	296.84	3.25	-48.08
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004755050	0	34	-1.0	-54.73	287.00	3.02	-51.71
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C(C)C)C2	REAL250004755051	0	35	-1.0	-49.33	297.26	3.56	-45.77
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1OC2=CC=CC=C2[C@@H]1C	REAL250004755052	0	38	-1.0	-55.83	319.08	3.54	-52.29
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C(C)(C)C	REAL250004755053	0	45	-1.0	-45.36	320.01	4.21	-41.15
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CCCC2)=NN1	REAL250004755054	0	37	-1.0	-47.61	311.70	1.62	-45.99
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC(=O)N2	REAL250004755055	0	35	-1.0	-50.54	299.99	1.34	-49.20
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCNC2=O	REAL250004755056	0	34	-1.0	-44.82	295.25	-1.16	-45.98
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=NC=C1C(F)F	REAL250004755057	0	32	-1.0	-53.92	291.87	1.74	-52.18
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(=O)N(C)C)=C1	REAL250004755058	0	36	-1.0	-46.57	312.80	0.31	-46.26
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004755059	0	31	-1.0	-53.39	266.97	2.36	-51.03
CC(C)S(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004755060	0	32	-1.0	-55.73	291.48	0.96	-54.77
CC1=C(Cl)C=NN1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004755061	0	30	-1.0	-49.60	286.48	1.27	-48.33
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CCCO2)O1	REAL250004755062	0	39	-1.0	-52.33	322.38	1.34	-50.99
CC(C)S(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004755063	0	32	-1.0	-70.39	288.80	0.87	-69.52
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004755064	0	34	-1.0	-51.51	294.51	-0.19	-51.70
CC(C)S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004755065	0	37	-1.0	-49.94	291.70	3.39	-46.55
CC(C)S(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004755066	0	35	-1.0	-50.94	300.13	4.41	-46.53
CCCOCCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004755067	0	36	-1.0	-49.79	306.66	1.49	-48.30
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004755068	0	28	-1.0	-47.80	262.79	1.60	-46.20
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004755069	0	32	-1.0	-52.86	281.53	2.58	-50.28
CC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004755070	0	35	-1.0	-62.34	302.36	3.59	-58.75
CC(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004755071	0	29	-1.0	-53.73	275.71	1.81	-51.92
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004755072	0	41	-1.0	-48.08	313.63	3.30	-44.78
COC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C(C)C)C2	REAL250004755073	0	38	-1.0	-49.30	317.18	1.99	-47.31
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004755074	0	37	-1.0	-48.05	296.32	1.15	-46.90
CC(C)S(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004755075	0	37	-1.0	-63.03	300.40	-0.30	-63.33
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CC1C(F)(F)F	REAL250004755076	0	30	-1.0	-45.55	271.17	2.16	-43.39
CC(C)S(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004755077	0	40	-1.0	-49.49	302.39	3.89	-45.60
CC(C)S(=O)(=O)[N-]C(=O)C12COC(C)(C1)CCC2	REAL250004755078	0	38	-1.0	-49.67	301.56	1.42	-48.25
CC(C)S(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004755079	0	31	-1.0	-50.53	274.91	2.57	-47.96
CC(C)S(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004755080	0	33	-1.0	-69.74	293.65	3.76	-65.98
CC(C)S(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004755081	0	34	-1.0	-50.32	286.35	2.97	-47.35
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004755082	0	31	-1.0	-55.41	276.12	2.25	-53.16
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=N2)=NN1	REAL250004755083	0	33	-1.0	-52.24	303.48	0.40	-51.84
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(CC[NH+](C)C)=C1	REAL250004755084	0	42	0.0	-71.59	346.62	5.02	-66.57
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CS(=O)(=O)C2	REAL250004755085	0	34	-1.0	-55.06	302.99	-1.11	-56.17
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004755086	0	33	-1.0	-55.46	294.05	-0.20	-55.66
CC(C)S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004755087	0	31	-1.0	-58.65	269.75	1.97	-56.68
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004755088	0	29	-1.0	-50.90	264.63	0.97	-49.93
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CN2C	REAL250004755089	0	37	-1.0	-61.52	308.96	3.81	-57.71
COC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004755090	0	30	-1.0	-52.04	286.58	-0.67	-52.71
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004755091	0	33	-1.0	-50.68	291.34	0.94	-49.74
CC1=NC=NC2=C1CC(C(=O)[N-]S(=O)(=O)C(C)C)CC2	REAL250004755092	0	38	-1.0	-46.65	315.54	3.00	-43.65
CC(C)N(C)C(=O)CCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004755093	0	39	-1.0	-49.26	323.77	1.62	-47.64
CC(C)S(=O)(=O)[N-]C(=O)CN1C(=O)C(C)C(C)C1=O	REAL250004755094	0	36	-1.0	-58.57	315.15	1.09	-57.48
CC(C)S(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004755095	0	27	-1.0	-45.69	275.18	2.43	-43.26
CC(C)S(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004755096	0	34	-1.0	-49.35	283.59	2.69	-46.66
CC(C)S(=O)(=O)[N-]C(=O)CC(C)CC(F)(F)F	REAL250004755097	0	32	-1.0	-47.93	281.07	2.16	-45.77
CC(C)S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004755098	0	37	-1.0	-51.42	306.81	3.66	-47.76
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004755099	0	37	-1.0	-51.91	296.02	3.35	-48.56
CC(C)S(=O)(=O)[N-]C(=O)C1=C2OCC(C)C2=CC=C1	REAL250004755100	0	35	-1.0	-62.09	301.53	3.60	-58.49
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004755101	0	34	-1.0	-50.07	294.70	0.54	-49.53
CC(C)S(=O)(=O)[N-]C(=O)CC1COCC2=CC=CC=C21	REAL250004755102	0	38	-1.0	-50.17	313.73	2.66	-47.51
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)C(C)C)CN12	REAL250004755103	0	33	-1.0	-54.55	286.92	2.31	-52.24
CC(C)S(=O)(=O)[N-]C(=O)CC1CCCCCC1(F)F	REAL250004755104	0	39	-1.0	-46.85	306.05	3.53	-43.32
CC(C)S(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004755105	0	35	-1.0	-50.63	290.84	1.04	-49.59
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004755106	0	30	-1.0	-57.41	270.41	2.82	-54.59
CC(C)S(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)C(C)C1	REAL250004755107	0	36	-1.0	-51.93	309.51	-0.85	-52.78
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004755108	0	40	-1.0	-51.83	305.83	3.77	-48.06
CC(C)S(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004755109	0	29	-1.0	-56.53	278.56	1.76	-54.77
CCC1=CN2CC(C(=O)[N-]S(=O)(=O)C(C)C)CCC2=N1	REAL250004755110	0	40	-1.0	-45.89	332.48	3.59	-42.30
CC(C)S(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004755111	0	40	-1.0	-48.53	314.08	4.05	-44.48
CC(C)S(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004755112	0	35	-1.0	-48.47	291.45	-0.66	-49.13
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CN=C2)=N1	REAL250004755113	0	32	-1.0	-50.28	294.61	1.96	-48.32
CC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1C#N	REAL250004755114	0	30	-1.0	-45.38	281.20	1.32	-44.06
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C#N)C=C1	REAL250004755115	0	34	-1.0	-46.66	305.87	3.75	-42.91
CC(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004755116	0	31	-1.0	-45.55	265.34	-0.11	-45.66
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C(C)C)O1	REAL250004755117	0	37	-1.0	-54.54	303.00	2.39	-52.15
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004755118	0	29	-1.0	-47.35	277.63	2.43	-44.92
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004755119	0	35	-1.0	-54.08	290.91	2.11	-51.97
CC(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004755120	0	36	-1.0	-47.02	297.77	3.14	-43.88
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004755121	0	34	-1.0	-51.48	290.59	3.08	-48.40
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004755122	0	29	-1.0	-46.88	267.44	0.81	-46.07
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004755123	0	36	-1.0	-49.47	294.44	3.16	-46.31
CC(C)S(=O)(=O)[N-]C(=O)CSC1=CN(C)N=C1	REAL250004755124	0	31	-1.0	-50.53	291.86	1.16	-49.37
CC(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004755125	0	38	-1.0	-53.35	311.58	2.53	-50.82
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004755126	0	33	-1.0	-52.46	295.50	3.82	-48.64
CC(C)S(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004755127	0	31	-1.0	-48.08	280.63	2.88	-45.20
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CC2=N1	REAL250004755128	0	33	-1.0	-47.93	294.29	3.40	-44.53
CC1=NC(C(=O)[N-]S(=O)(=O)C(C)C)=C2C=CNC2=N1	REAL250004755129	0	32	-1.0	-57.92	288.01	1.14	-56.78
CCC1=CC=CC(CC)=C1CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004755130	0	42	-1.0	-49.65	336.49	5.11	-44.54
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)CC1	REAL250004755131	0	42	-1.0	-49.43	308.44	3.60	-45.83
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004755132	0	42	-1.0	-50.73	319.69	3.95	-46.78
CC(C)N1C=C(C2CC2C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004755133	0	40	-1.0	-55.93	333.33	3.13	-52.80
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004755134	0	29	-1.0	-52.65	266.67	-1.47	-54.12
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004755135	0	30	-1.0	-48.56	272.38	2.17	-46.39
CC(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004755136	0	34	-1.0	-45.88	285.75	-1.13	-47.01
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(C(N)=O)=C1	REAL250004755137	0	31	-1.0	-56.69	286.93	-0.91	-57.60
CC(C)S(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004755138	0	36	-1.0	-50.14	294.49	2.96	-47.18
CC(C)S(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004755139	0	37	-1.0	-49.15	304.16	1.37	-47.78
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC(F)=C1F	REAL250004755140	0	31	-1.0	-43.97	288.00	1.67	-42.30
CC(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004755141	0	33	-1.0	-58.78	285.10	-0.40	-59.18
CC(C)S(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004755142	0	35	-1.0	-48.19	284.46	2.01	-46.18
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004755143	0	32	-1.0	-47.09	285.79	0.24	-46.85
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCOCC2)O1	REAL250004755144	0	39	-1.0	-54.08	316.89	1.21	-52.87
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004755145	0	35	-1.0	-55.12	292.37	2.31	-52.81
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004755146	0	39	-1.0	-49.29	301.31	3.49	-45.80
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004755147	0	31	-1.0	-56.00	273.55	3.60	-52.40
CC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1Cl	REAL250004755148	0	33	-1.0	-49.22	298.75	3.80	-45.42
CC(C)S(=O)(=O)[N-]C(=O)C(C)N1C=CC(C2CC2)=N1	REAL250004755149	0	37	-1.0	-53.55	319.84	2.80	-50.75
CC(C)S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004755150	0	29	-1.0	-58.23	268.17	3.28	-54.95
CCCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004755151	0	33	-1.0	-57.59	307.54	2.05	-55.54
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C(Cl)N=C1C	REAL250004755152	0	32	-1.0	-53.11	292.05	2.05	-51.06
COC(=O)C1CCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004755153	0	36	-1.0	-50.79	305.20	2.32	-48.47
CC1=NNC(C(=O)[N-]S(=O)(=O)C(C)C)=C1Cl	REAL250004755154	0	27	-1.0	-45.87	263.99	-0.38	-46.25
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=C1F	REAL250004755155	0	31	-1.0	-62.69	284.79	-0.87	-63.56
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=NC=CC=C2F)CC1	REAL250004755156	0	33	-1.0	-57.16	301.23	2.32	-54.84
CC(C)S(=O)(=O)[N-]C(=O)C(C1=CC=C(F)C=C1)C1CC1	REAL250004755157	0	37	-1.0	-47.18	319.48	5.36	-41.82
CC(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004755158	0	35	-1.0	-49.52	286.94	0.96	-48.56
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004755159	0	30	-1.0	-50.90	284.93	1.07	-49.83
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCNC1=O	REAL250004755160	0	37	-1.0	-42.81	288.66	-0.28	-43.09
CC(C)S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004755161	0	37	-1.0	-51.27	303.15	3.83	-47.44
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004755162	0	33	-1.0	-54.24	304.57	3.81	-50.43
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004755163	0	40	-1.0	-50.93	314.16	4.08	-46.85
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CCCCCCC21	REAL250004755164	0	43	-1.0	-53.05	320.28	4.40	-48.65
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004755165	0	32	-1.0	-54.15	279.50	1.51	-52.64
CC(C)S(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004755166	0	34	-1.0	-47.04	290.61	2.85	-44.19
CC(C)S(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004755167	0	35	-1.0	-60.06	305.62	2.06	-58.00
CC(C)S(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)CC1	REAL250004755168	0	36	-1.0	-51.88	306.89	-0.91	-52.79
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004755169	0	33	-1.0	-49.81	284.73	2.88	-46.93
COC12CCC(C(=O)[N-]S(=O)(=O)C(C)C)(CC1)C2	REAL250004755170	0	38	-1.0	-51.68	308.26	1.45	-50.23
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004755171	0	32	-1.0	-53.54	290.13	-0.27	-53.81
COC1CC(CCC(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004755172	0	37	-1.0	-50.49	311.33	1.68	-48.81
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)N2C=CC=CC2=N1	REAL250004755173	0	33	-1.0	-57.26	288.00	3.45	-53.81
CC(C)CC1=NC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=N1	REAL250004755174	0	37	-1.0	-50.86	319.44	2.09	-48.77
CC(C)S(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)O1)C2	REAL250004755175	0	39	-1.0	-55.63	302.75	2.08	-53.55
CC1=CC=C(C(C(=O)[N-]S(=O)(=O)C(C)C)C2CC2)C=C1	REAL250004755176	0	40	-1.0	-50.72	334.49	5.96	-44.76
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)N2C=CC=CC2=N1	REAL250004755177	0	36	-1.0	-57.44	309.49	4.18	-53.26
CC1=CC(F)=CC=C1C1(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004755178	0	37	-1.0	-48.77	321.57	4.52	-44.25
CC1=CC=C(F)C=C1C1(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004755179	0	37	-1.0	-49.36	322.47	4.51	-44.85
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=NO1	REAL250004755180	0	32	-1.0	-53.89	283.27	1.64	-52.25
COC(=O)[C@@H]1C[C@@]1(C(=O)[N-]S(=O)(=O)C(C)C)C(C)C	REAL250004755181	0	39	-1.0	-58.08	328.63	2.85	-55.23
CC(C)S(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004755182	0	34	-1.0	-48.42	290.34	3.02	-45.40
CC(C)S(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004755183	0	34	-1.0	-49.12	291.78	1.17	-47.95
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004755183	1	34	-1.0	-49.12	291.78	1.17	-47.95
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C)OC(C)C1	REAL250004755184	0	40	-1.0	-50.21	317.80	1.86	-48.35
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1NC(=O)CC2	REAL250004755185	0	35	-1.0	-60.26	300.60	1.84	-58.42
CC(C)S(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004755186	0	29	-1.0	-48.69	266.15	-0.06	-48.75
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN(C2CCC2)C1=O	REAL250004755187	0	37	-1.0	-68.00	312.79	3.24	-64.76
CC(C)S(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004755188	0	33	-1.0	-65.91	294.77	1.01	-64.90
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004755189	0	34	-1.0	-51.73	287.43	-1.77	-53.50
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CS1	REAL250004755190	0	30	-1.0	-51.40	275.34	2.64	-48.76
CCCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)N=N1	REAL250004755191	0	35	-1.0	-52.43	309.70	0.88	-51.55
CC(C)S(=O)(=O)[N-]C(=O)CN1C(=O)[C@H](C)[C@H](C)C1=O	REAL250004755192	0	36	-1.0	-58.12	309.46	0.95	-57.17
COC(=O)[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C(C)C)C1(C)C	REAL250004755193	0	36	-1.0	-51.94	305.11	2.39	-49.55
CCCC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=NN1C	REAL250004755194	0	36	-1.0	-59.45	312.03	1.88	-57.57
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004755195	0	36	-1.0	-48.96	309.83	2.51	-46.45
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004755196	0	42	0.0	-51.99	317.02	3.22	-48.77
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=NO1	REAL250004755197	0	35	-1.0	-52.79	306.01	2.36	-50.43
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004755198	0	33	-1.0	-53.67	293.85	2.45	-51.22
CC1=[NH+]C=C2C=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CN21	REAL250004755199	0	33	-1.0	-48.80	294.20	3.51	-45.29
CC1=NC=C2C=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CN21	REAL250004755199	1	33	-1.0	-48.80	294.20	3.51	-45.29
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004755200	0	34	-1.0	-50.08	294.96	0.49	-49.59
CC(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004755201	0	34	-1.0	-46.96	283.36	0.68	-46.28
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CC=N2)=N1	REAL250004755202	0	32	-1.0	-48.98	297.43	0.72	-48.26
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=CN=CC=C21	REAL250004755203	0	32	-1.0	-50.74	287.95	2.78	-47.96
CC(C)S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004755204	0	32	-1.0	-48.74	272.04	1.62	-47.12
CC1=C(F)C=CC=C1C1(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004755205	0	37	-1.0	-52.19	317.86	4.46	-47.73
CC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004755206	0	32	-1.0	-45.54	275.73	2.23	-43.31
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004755207	0	38	-1.0	-47.29	310.26	1.83	-45.46
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=C2)=N1	REAL250004755208	0	34	-1.0	-56.09	304.80	4.24	-51.85
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C2OC=NC2=C1	REAL250004755209	0	35	-1.0	-52.10	311.28	0.57	-51.53
CC(C)S(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004755210	0	34	-1.0	-46.18	286.68	-1.32	-47.50
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004755211	0	32	-1.0	-50.30	275.72	-1.12	-51.42
CC1=C(C(N)=O)C=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004755212	0	34	-1.0	-60.48	290.64	-0.35	-60.83
CC(C)S(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004755213	0	37	-1.0	-46.94	299.27	1.23	-45.71
CCC1=CN2CCC(C(=O)[N-]S(=O)(=O)C(C)C)CC2=N1	REAL250004755214	0	40	-1.0	-49.92	332.49	3.62	-46.30
CC(C)S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004755215	0	24	-1.0	-48.49	245.82	0.75	-47.74
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004755216	0	29	-1.0	-52.48	275.78	2.07	-50.41
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC(F)=C1	REAL250004755217	0	27	-1.0	-45.67	260.25	1.97	-43.70
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004755218	0	33	-1.0	-46.64	278.25	2.39	-44.25
CC(C)S(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004755219	0	32	-1.0	-70.39	288.80	0.87	-69.52
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004755220	0	33	-1.0	-56.19	291.32	2.44	-53.75
COC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(C)=N1	REAL250004755221	0	32	-1.0	-44.53	284.49	-2.47	-47.00
CC(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004755222	0	35	-1.0	-47.70	300.88	2.37	-45.33
CC(C)S(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004755223	0	34	-1.0	-47.67	293.07	3.17	-44.50
CC(C)S(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004755224	0	33	-1.0	-59.79	282.86	2.95	-56.84
CC(C)S(=O)(=O)[N-]C(=O)C1=COC(CN2C=CC=N2)=C1	REAL250004755225	0	34	-1.0	-60.32	312.79	2.02	-58.30
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C(F)=C1	REAL250004755226	0	33	-1.0	-56.97	293.21	3.78	-53.19
CC(C)S(=O)(=O)[N-]C(=O)[C@]12CCO[C@H]1CC(=O)NC2	REAL250004755227	0	36	-1.0	-49.14	297.61	-2.48	-51.62
CCOC1=C(C(=O)[N-]S(=O)(=O)C(C)C)C=CS1	REAL250004755228	0	31	-1.0	-59.43	288.70	2.44	-56.99
CC(C)S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004755229	0	36	0.0	-65.10	310.87	2.50	-62.60
CC(C)C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004755230	0	45	0.0	-51.96	346.38	4.27	-47.69
CC(C)C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004755230	1	45	0.0	-51.96	346.38	4.27	-47.69
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004755231	0	39	0.0	-50.68	306.92	2.86	-47.82
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004755231	1	39	0.0	-50.68	306.92	2.86	-47.82
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004755232	0	34	-1.0	-51.59	296.32	4.19	-47.40
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004755233	0	37	-1.0	-52.67	310.88	4.63	-48.04
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004755234	0	42	0.0	-50.62	328.66	3.56	-47.06
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004755234	1	42	0.0	-50.62	328.66	3.56	-47.06
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@@H+]2C1	REAL250004755235	0	43	0.0	-41.21	327.02	4.10	-37.11
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@H+]2C1	REAL250004755235	1	43	0.0	-41.21	327.02	4.10	-37.11
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004755236	0	33	-1.0	-48.51	287.92	3.87	-44.64
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCOCC2)=C1	REAL250004755237	0	36	-1.0	-53.10	307.62	0.28	-52.82
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=C1	REAL250004755238	0	31	-1.0	-53.71	287.00	0.77	-52.94
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004755239	0	29	-1.0	-56.56	274.46	0.44	-56.12
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004755240	0	29	-1.0	-53.54	264.92	0.93	-52.61
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=C1	REAL250004755241	0	32	-1.0	-57.06	292.05	2.54	-54.52
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C)=C1	REAL250004755242	0	34	-1.0	-51.48	292.63	1.52	-49.96
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCCC2)=C1	REAL250004755243	0	38	-1.0	-53.47	316.59	2.69	-50.78
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755244	0	37	-1.0	-51.72	318.89	2.47	-49.25
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CSC=C2)=C1	REAL250004755245	0	29	-1.0	-55.89	283.21	1.39	-54.50
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)=C1	REAL250004755246	0	32	-1.0	-55.57	292.79	1.24	-54.33
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)=C1	REAL250004755247	0	36	-1.0	-54.07	309.76	2.69	-51.38
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004755248	0	29	-1.0	-56.44	274.77	0.43	-56.01
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004755249	0	32	-1.0	-53.34	281.14	1.43	-51.91
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004755250	0	35	-1.0	-53.41	297.47	2.03	-51.38
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CS2)=C1	REAL250004755251	0	29	-1.0	-55.06	283.22	1.47	-53.59
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=C1	REAL250004755252	0	37	-1.0	-50.47	307.60	2.04	-48.43
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755253	0	32	-1.0	-54.18	288.98	0.49	-53.69
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C=C(C)C)=C1	REAL250004755254	0	32	-1.0	-54.20	283.74	1.45	-52.75
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)C)=C1	REAL250004755255	0	37	-1.0	-51.96	314.97	2.21	-49.75
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)=C1	REAL250004755256	0	32	-1.0	-55.43	296.44	0.22	-55.21
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)=C1	REAL250004755257	0	36	-1.0	-52.82	308.39	2.58	-50.24
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)=C1	REAL250004755258	0	33	-1.0	-56.80	296.10	2.38	-54.42
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)SC)=C1	REAL250004755259	0	32	-1.0	-53.72	295.92	1.16	-52.56
COCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755260	0	35	-1.0	-53.30	309.57	-0.02	-53.32
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755261	0	35	-1.0	-54.87	309.21	1.19	-53.68
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)=C1	REAL250004755262	0	33	-1.0	-61.48	297.40	1.00	-60.48
COC1=CC=CC(S(=O)(=O)[N-]C(=O)COCC2CC2)=C1	REAL250004755263	0	36	-1.0	-54.66	320.65	2.08	-52.58
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCCC2)=C1	REAL250004755264	0	38	-1.0	-52.76	317.61	2.78	-49.98
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004755265	0	32	-1.0	-53.98	286.30	1.60	-52.38
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755266	0	37	-1.0	-51.59	308.93	2.72	-48.87
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755267	0	40	-1.0	-51.56	340.40	3.26	-48.30
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCCO2)=C1	REAL250004755268	0	36	-1.0	-58.12	310.51	1.22	-56.90
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755269	0	36	-1.0	-51.92	320.49	0.83	-51.09
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(C)O2)=C1	REAL250004755270	0	32	-1.0	-57.19	296.38	1.26	-55.93
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)=C1	REAL250004755271	0	32	-1.0	-56.92	292.34	1.12	-55.80
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CSC)=C1	REAL250004755272	0	29	-1.0	-52.67	277.46	0.58	-52.09
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755273	0	34	-1.0	-52.48	293.08	1.45	-51.03
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCSC)=C1	REAL250004755274	0	32	-1.0	-49.67	299.14	1.39	-48.28
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004755275	0	34	-1.0	-52.83	294.84	1.34	-51.49
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004755276	0	31	-1.0	-51.97	274.96	0.81	-51.16
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755277	0	34	-1.0	-51.85	297.40	1.69	-50.16
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755278	0	31	-1.0	-51.65	275.91	0.91	-50.74
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004755279	0	32	-1.0	-52.23	285.33	1.69	-50.54
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C=C(C)C2CC2)=C1	REAL250004755280	0	36	-1.0	-54.24	312.01	2.89	-51.35
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)=C1	REAL250004755281	0	36	-1.0	-55.90	309.84	2.75	-53.15
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)OC)=C1	REAL250004755282	0	32	-1.0	-54.37	287.35	0.23	-54.14
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755283	0	38	-1.0	-53.69	327.07	3.00	-50.69
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)OC)=C1	REAL250004755284	0	32	-1.0	-54.37	287.35	0.23	-54.14
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)=C1	REAL250004755285	0	38	-1.0	-51.66	322.30	2.97	-48.69
COC1=CC=CC(S(=O)(=O)[N-]C(=O)COC(C)C)=C1	REAL250004755286	0	35	-1.0	-54.47	309.26	1.23	-53.24
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755287	0	36	-1.0	-53.73	323.29	1.86	-51.87
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)=C1	REAL250004755288	0	33	-1.0	-49.22	294.93	-2.27	-51.49
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755289	0	35	-1.0	-54.10	310.48	1.29	-52.81
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755290	0	35	-1.0	-54.74	304.02	0.92	-53.82
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)=C1	REAL250004755291	0	32	-1.0	-50.61	290.98	0.69	-49.92
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755292	0	37	-1.0	-53.71	309.06	1.83	-51.88
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)OC)=C1	REAL250004755293	0	35	-1.0	-53.96	307.22	0.77	-53.19
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755294	0	40	-1.0	-51.63	332.36	2.94	-48.69
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCOC2)=C1	REAL250004755295	0	36	-1.0	-51.03	307.57	0.30	-50.73
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CSC=N2)=C1	REAL250004755296	0	28	-1.0	-59.19	277.74	-0.66	-59.85
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755297	0	35	-1.0	-55.15	305.42	2.33	-52.82
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)=C1	REAL250004755298	0	31	-1.0	-57.80	287.28	-2.23	-60.03
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)=C1	REAL250004755299	0	38	-1.0	-54.54	316.79	2.54	-52.00
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004755300	0	28	-1.0	-57.71	269.30	-3.05	-60.76
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755301	0	35	-1.0	-49.95	307.79	-0.09	-50.04
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755302	0	33	-1.0	-54.34	301.89	1.07	-53.27
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755303	0	32	-1.0	-51.35	288.72	1.47	-49.88
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004755304	0	35	-1.0	-51.85	307.52	2.48	-49.37
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)C)=C1	REAL250004755305	0	37	-1.0	-51.98	308.98	2.00	-49.98
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)=C1	REAL250004755306	0	40	-1.0	-51.22	320.87	2.37	-48.85
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)OC)=C1	REAL250004755307	0	35	-1.0	-55.72	300.86	0.68	-55.04
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755308	0	37	-1.0	-52.71	314.55	2.20	-50.51
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)=C1	REAL250004755309	0	40	-1.0	-52.22	331.14	2.60	-49.62
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004755310	0	33	-1.0	-52.41	289.89	1.94	-50.47
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCOC2)=C1	REAL250004755311	0	36	-1.0	-52.15	308.62	0.21	-51.94
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004755312	0	35	-1.0	-52.64	302.31	2.21	-50.43
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755313	0	40	-1.0	-50.66	321.83	2.52	-48.14
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755314	0	32	-1.0	-54.18	289.08	1.52	-52.66
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(OC)=C2)CC1	REAL250004755315	0	35	-1.0	-55.34	307.46	2.12	-53.22
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CCC2)=C1	REAL250004755316	0	38	-1.0	-52.10	324.14	2.99	-49.11
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004755317	0	31	-1.0	-54.37	282.16	0.02	-54.35
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=C1	REAL250004755318	0	35	-1.0	-53.10	304.26	2.25	-50.85
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(OC)=C2)CCC1	REAL250004755319	0	38	-1.0	-55.59	318.14	2.45	-53.14
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755320	0	35	-1.0	-49.83	309.93	0.19	-49.64
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=C1	REAL250004755321	0	35	-1.0	-54.62	300.30	2.00	-52.62
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755322	0	35	-1.0	-51.76	310.22	2.26	-49.50
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(OC)=C2)CC1	REAL250004755323	0	38	-1.0	-55.76	328.80	2.88	-52.88
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004755324	0	33	-1.0	-56.04	292.45	2.03	-54.01
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)=C1	REAL250004755325	0	33	-1.0	-61.96	301.21	2.05	-59.91
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004755326	0	33	-1.0	-55.81	293.58	2.15	-53.66
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)=C1	REAL250004755327	0	36	-1.0	-56.26	309.11	0.31	-55.95
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(OC)=C2)COC1	REAL250004755328	0	36	-1.0	-54.91	309.61	0.06	-54.85
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755329	0	38	-1.0	-53.75	318.60	2.79	-50.96
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755330	0	32	-1.0	-55.29	284.84	1.52	-53.77
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=C1	REAL250004755331	0	36	-1.0	-54.82	312.24	2.87	-51.95
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755332	0	40	-1.0	-52.35	325.00	2.69	-49.66
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1)CC	REAL250004755333	0	38	-1.0	-53.72	324.17	2.94	-50.78
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)=C1	REAL250004755334	0	38	-1.0	-55.29	318.67	2.60	-52.69
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=C1	REAL250004755335	0	35	-1.0	-53.33	300.87	2.03	-51.30
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004755336	0	32	-1.0	-54.06	284.61	1.60	-52.46
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CSC)=C1	REAL250004755337	0	30	-1.0	-53.21	290.06	1.06	-52.15
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=C1	REAL250004755338	0	35	-1.0	-53.50	301.51	2.14	-51.36
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=C1	REAL250004755339	0	32	-1.0	-53.77	295.16	1.26	-52.51
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCCO2)=C1	REAL250004755340	0	36	-1.0	-56.02	308.65	1.53	-54.49
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)=C1	REAL250004755341	0	36	-1.0	-56.43	310.67	2.74	-53.69
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=C1	REAL250004755342	0	35	-1.0	-53.48	301.53	2.14	-51.34
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=C1	REAL250004755343	0	33	-1.0	-49.51	291.55	-0.74	-50.25
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC2C)=C1	REAL250004755344	0	38	-1.0	-54.32	317.24	2.69	-51.63
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755345	0	36	-1.0	-51.78	324.67	2.99	-48.79
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(OC)=C2)CC1	REAL250004755346	0	36	-1.0	-57.40	315.47	1.36	-56.04
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)=C1	REAL250004755347	0	31	-1.0	-53.46	287.12	-2.25	-55.71
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755348	0	34	-1.0	-50.60	315.72	0.73	-49.87
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)=C1	REAL250004755349	0	38	-1.0	-53.40	318.43	2.64	-50.76
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=C1	REAL250004755350	0	30	-1.0	-48.34	281.95	0.56	-47.78
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755351	0	40	-1.0	-54.58	325.00	2.31	-52.27
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)=C1	REAL250004755352	0	34	-1.0	-54.83	299.11	0.35	-54.48
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755353	0	36	-1.0	-54.15	325.01	3.17	-50.98
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)=C1	REAL250004755354	0	36	-1.0	-50.32	307.88	-0.06	-50.38
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=C1	REAL250004755355	0	36	-1.0	-53.59	308.04	2.58	-51.01
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(OC)CCC2)=C1	REAL250004755356	0	36	-1.0	-53.48	309.79	0.23	-53.25
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CNC(C)=O)=C1	REAL250004755357	0	32	-1.0	-49.73	292.77	-2.16	-51.89
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755358	0	40	-1.0	-52.20	326.98	2.64	-49.56
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755359	0	33	-1.0	-53.23	303.18	2.21	-51.02
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=C1	REAL250004755360	0	35	-1.0	-52.14	305.33	2.18	-49.96
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755361	0	37	-1.0	-51.70	310.86	2.18	-49.52
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004755362	0	32	-1.0	-53.96	286.31	1.60	-52.36
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC(C)=C2)=C1	REAL250004755363	0	32	-1.0	-56.57	296.69	1.26	-55.31
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=C1	REAL250004755364	0	32	-1.0	-59.49	293.50	-0.42	-59.91
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2COC(C)C2)=C1	REAL250004755365	0	36	-1.0	-50.07	309.32	0.24	-49.83
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)C(C)C)=C1	REAL250004755366	0	34	-1.0	-51.91	301.67	1.45	-50.46
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=C1	REAL250004755367	0	32	-1.0	-53.43	295.15	1.09	-52.34
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004755368	0	32	-1.0	-53.99	286.29	1.60	-52.39
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC(C)=O)=C1	REAL250004755369	0	36	-1.0	-60.75	320.60	1.61	-59.14
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=C1	REAL250004755370	0	30	-1.0	-53.84	282.88	0.45	-53.39
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1	REAL250004755371	0	32	-1.0	-51.78	287.59	1.47	-50.31
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755372	0	40	-1.0	-52.61	336.05	2.98	-49.63
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)=C1	REAL250004755373	0	31	-1.0	-46.35	285.98	-0.71	-47.06
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NC=CS2)=C1	REAL250004755374	0	28	-1.0	-55.30	278.48	-0.53	-55.83
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)=C1	REAL250004755375	0	35	-1.0	-43.90	306.89	1.65	-42.25
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(F)F)=C1	REAL250004755376	0	31	-1.0	-50.87	288.57	1.18	-49.69
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755377	0	35	-1.0	-55.71	305.82	2.22	-53.49
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(OC)C2CC2)=C1	REAL250004755378	0	36	-1.0	-54.63	319.52	1.78	-52.85
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)=C1	REAL250004755379	0	36	-1.0	-51.92	308.74	0.20	-51.72
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755380	0	40	-1.0	-51.94	333.20	2.86	-49.08
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)=C1	REAL250004755381	0	38	-1.0	-53.76	321.43	2.54	-51.22
COC1=CC=CC(S(=O)(=O)[N-]C(=O)COC(F)F)=C1	REAL250004755382	0	29	-1.0	-52.19	278.73	-0.11	-52.30
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)=C1	REAL250004755383	0	31	-1.0	-54.91	290.79	-1.43	-56.34
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755384	0	35	-1.0	-54.16	307.71	2.37	-51.79
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=C1	REAL250004755385	0	29	-1.0	-51.70	277.91	1.08	-50.62
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC(C)C)=C1	REAL250004755386	0	40	-1.0	-51.85	336.47	2.98	-48.87
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NSC=C2)=C1	REAL250004755387	0	28	-1.0	-57.48	277.03	-0.11	-57.59
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755388	0	34	-1.0	-56.73	314.99	1.73	-55.00
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755389	0	35	-1.0	-53.87	305.58	2.22	-51.65
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755390	0	35	-1.0	-52.47	303.60	1.74	-50.73
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=C1	REAL250004755391	0	36	-1.0	-54.40	318.59	3.18	-51.22
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755392	0	38	-1.0	-53.22	323.99	2.44	-50.78
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755393	0	35	-1.0	-53.46	302.23	2.37	-51.09
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC#N)=C1	REAL250004755394	0	32	-1.0	-55.21	296.75	1.43	-53.78
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=C1	REAL250004755395	0	33	-1.0	-60.36	302.41	1.77	-58.59
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)=C1	REAL250004755396	0	32	-1.0	-63.63	295.90	0.19	-63.44
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755397	0	38	-1.0	-54.05	329.20	3.15	-50.90
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=CS2)=C1	REAL250004755398	0	28	-1.0	-53.10	278.18	-0.40	-53.50
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC2CC2)=C1	REAL250004755399	0	38	-1.0	-51.95	329.02	3.26	-48.69
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC2C)=C1	REAL250004755400	0	35	-1.0	-52.50	306.72	2.36	-50.14
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)=C1	REAL250004755401	0	31	-1.0	-57.90	291.39	-1.29	-59.19
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)=C1	REAL250004755402	0	32	-1.0	-54.70	291.18	2.05	-52.65
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755403	0	36	-1.0	-51.75	318.29	2.43	-49.32
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)=C1	REAL250004755404	0	38	-1.0	-54.18	318.37	2.60	-51.58
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)=C1	REAL250004755405	0	38	-1.0	-53.09	321.27	2.80	-50.29
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004755406	0	33	-1.0	-54.55	297.37	2.40	-52.15
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)=C1	REAL250004755407	0	33	-1.0	-53.93	299.89	2.23	-51.70
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=C1	REAL250004755408	0	32	-1.0	-58.12	289.31	1.71	-56.41
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755409	0	38	-1.0	-52.01	319.68	2.29	-49.72
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004755410	0	29	-1.0	-51.61	271.58	0.98	-50.63
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(OC)CC2)=C1	REAL250004755411	0	33	-1.0	-52.55	295.25	0.11	-52.44
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=C1	REAL250004755412	0	34	-1.0	-50.19	301.44	1.15	-49.04
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCCC#N)=C1	REAL250004755413	0	35	-1.0	-52.43	318.25	2.21	-50.22
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1	REAL250004755414	0	32	-1.0	-57.18	288.80	2.00	-55.18
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=C1	REAL250004755415	0	34	-1.0	-51.67	301.22	0.17	-51.50
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755416	0	40	-1.0	-53.90	330.56	2.60	-51.30
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=C1	REAL250004755417	0	36	-1.0	-52.92	306.83	2.69	-50.23
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)=C1	REAL250004755418	0	38	-1.0	-54.86	317.83	2.39	-52.47
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755419	0	35	-1.0	-54.02	310.58	2.30	-51.72
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC=C2C)=C1	REAL250004755420	0	32	-1.0	-56.40	293.63	1.12	-55.28
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(OC)C2)=C1	REAL250004755421	0	36	-1.0	-55.80	314.58	0.40	-55.40
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)CF)=C1	REAL250004755422	0	31	-1.0	-47.08	280.93	0.93	-46.15
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=C1	REAL250004755423	0	34	-1.0	-52.58	300.92	0.27	-52.31
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=C1	REAL250004755424	0	36	-1.0	-53.33	308.83	2.77	-50.56
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=C1	REAL250004755425	0	36	-1.0	-53.24	313.50	2.82	-50.42
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CON=C2C)=C1	REAL250004755426	0	31	-1.0	-49.60	288.52	0.49	-49.11
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)=C1	REAL250004755427	0	32	-1.0	-57.99	292.74	1.43	-56.56
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=C1	REAL250004755428	0	30	-1.0	-58.09	282.91	-0.45	-58.54
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755429	0	33	-1.0	-54.93	301.35	-0.20	-55.13
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)=C1	REAL250004755430	0	31	-1.0	-58.86	287.76	0.34	-58.52
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)=C1	REAL250004755431	0	30	-1.0	-56.07	285.70	-1.88	-57.95
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC(C)=CO2)=C1	REAL250004755432	0	32	-1.0	-56.70	296.35	1.13	-55.57
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)=C1	REAL250004755433	0	32	-1.0	-53.66	291.17	0.49	-53.17
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755434	0	40	-1.0	-52.13	330.72	3.45	-48.68
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755435	0	38	-1.0	-49.97	316.26	2.43	-47.54
COC1=CC=CC(S(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004755436	0	33	-1.0	-55.05	299.35	1.28	-53.77
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)=C1	REAL250004755437	0	36	-1.0	-56.01	310.95	1.33	-54.68
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=C1	REAL250004755438	0	36	-1.0	-54.36	309.08	3.13	-51.23
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755439	0	31	-1.0	-53.99	304.71	2.00	-51.99
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=C1	REAL250004755440	0	30	-1.0	-63.09	283.51	-0.16	-63.25
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)=C1	REAL250004755441	0	31	-1.0	-51.21	289.40	0.53	-50.68
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=C1	REAL250004755442	0	36	-1.0	-56.23	310.38	2.71	-53.52
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)=C1	REAL250004755443	0	36	-1.0	-53.25	309.86	2.44	-50.81
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755444	0	38	-1.0	-50.98	325.95	2.75	-48.23
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)=C1	REAL250004755445	0	29	-1.0	-50.49	280.88	0.56	-49.93
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)=C1	REAL250004755446	0	36	-1.0	-53.27	309.39	2.46	-50.81
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)=C1	REAL250004755447	0	38	-1.0	-52.06	323.87	2.84	-49.22
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC2F)=C1	REAL250004755448	0	32	-1.0	-52.62	287.76	1.53	-51.09
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(OC)CC2)=C1	REAL250004755449	0	36	-1.0	-54.63	315.90	0.44	-54.19
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1	REAL250004755450	0	32	-1.0	-54.03	292.89	1.74	-52.29
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=C1	REAL250004755451	0	34	-1.0	-47.48	299.82	1.43	-46.05
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)=C1	REAL250004755452	0	34	-1.0	-55.38	300.46	1.41	-53.97
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755453	0	38	-1.0	-51.94	331.56	2.91	-49.03
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1	REAL250004755454	0	30	-1.0	-48.24	285.92	1.35	-46.89
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1	REAL250004755455	0	30	-1.0	-60.50	281.84	1.23	-59.27
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755456	0	35	-1.0	-51.47	310.33	2.14	-49.33
CCC(C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1)C(C)C	REAL250004755457	0	40	-1.0	-51.54	325.48	3.30	-48.24
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C=C(C)C(C)C)=C1	REAL250004755458	0	38	-1.0	-54.02	322.40	2.71	-51.31
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)=C1	REAL250004755459	0	33	-1.0	-55.84	299.30	2.47	-53.37
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1	REAL250004755460	0	32	-1.0	-53.51	287.78	1.53	-51.98
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755461	0	31	-1.0	-50.33	282.37	0.96	-49.37
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)=C1	REAL250004755462	0	38	-1.0	-54.91	315.13	2.41	-52.50
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)=C1	REAL250004755463	0	34	-1.0	-53.98	299.06	0.82	-53.16
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=C1	REAL250004755464	0	32	-1.0	-52.78	292.09	-3.02	-55.80
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004755465	0	29	-1.0	-48.89	271.71	1.03	-47.86
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)=C1	REAL250004755466	0	30	-1.0	-52.63	284.73	-0.69	-53.32
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC=C(C)C)=C1	REAL250004755467	0	38	-1.0	-51.95	327.81	2.91	-49.04
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004755468	0	33	-1.0	-54.47	299.97	2.33	-52.14
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)=CC2CC2)=C1	REAL250004755469	0	36	-1.0	-55.57	315.76	3.04	-52.53
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCOC2CC2)=C1	REAL250004755470	0	36	-1.0	-49.91	320.30	0.96	-48.95
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004755471	0	32	-1.0	-53.96	286.31	1.60	-52.36
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)=C1	REAL250004755472	0	38	-1.0	-54.51	326.78	2.92	-51.59
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=C1	REAL250004755473	0	34	-1.0	-56.90	298.56	0.08	-56.82
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=C1	REAL250004755474	0	36	-1.0	-52.83	308.39	2.58	-50.25
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=C1	REAL250004755475	0	34	-1.0	-52.39	305.04	1.30	-51.09
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)=C1	REAL250004755476	0	35	-1.0	-45.32	311.88	1.54	-43.78
CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755477	0	32	-1.0	-52.98	298.94	1.47	-51.51
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)=C1	REAL250004755478	0	36	-1.0	-57.18	311.66	1.51	-55.67
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=C1	REAL250004755479	0	36	-1.0	-53.48	308.63	2.85	-50.63
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755480	0	36	-1.0	-54.56	324.26	2.96	-51.60
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=C1	REAL250004755481	0	36	-1.0	-52.67	310.44	2.67	-50.00
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)=C1	REAL250004755482	0	32	-1.0	-51.37	293.50	-0.21	-51.58
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)=C1	REAL250004755483	0	33	-1.0	-56.62	299.98	2.22	-54.40
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCCOC2)=C1	REAL250004755484	0	34	-1.0	-54.08	299.09	0.35	-53.73
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(OC)=C2)CCC1	REAL250004755485	0	36	-1.0	-55.31	309.44	2.73	-52.58
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)=C1	REAL250004755486	0	36	-1.0	-55.68	313.02	2.73	-52.95
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)=C1	REAL250004755487	0	32	-1.0	-54.40	287.34	0.23	-54.17
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=C1	REAL250004755488	0	36	-1.0	-54.69	303.36	2.59	-52.10
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=C1	REAL250004755489	0	29	-1.0	-51.65	276.43	1.14	-50.51
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=C1	REAL250004755490	0	29	-1.0	-52.00	276.42	1.13	-50.87
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)=C1	REAL250004755491	0	36	-1.0	-56.24	314.38	2.77	-53.47
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)=C1	REAL250004755492	0	32	-1.0	-57.56	292.78	1.49	-56.07
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=C1	REAL250004755493	0	34	-1.0	-51.54	298.67	-0.07	-51.61
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=C1	REAL250004755494	0	35	-1.0	-52.16	297.02	2.74	-49.42
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)=C1	REAL250004755495	0	36	-1.0	-52.66	304.98	0.13	-52.53
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)=C1	REAL250004755496	0	31	-1.0	-56.67	289.37	2.01	-54.66
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755497	0	31	-1.0	-56.07	294.77	1.03	-55.04
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004755498	0	31	-1.0	-55.28	287.79	2.09	-53.19
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004755499	0	30	-1.0	-50.63	278.77	-3.27	-53.90
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=C1	REAL250004755500	0	36	-1.0	-54.43	316.40	2.86	-51.57
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)=C1	REAL250004755501	0	31	-1.0	-53.74	291.16	-2.12	-55.86
CC(=O)N(C1=CC=C(O)C=C1)S(=O)(=O)C1=CC=CC=C1	REAL250004755502	0	33	0.0	-11.52	283.47	3.00	-8.52
O=C([N-]S(=O)(=O)C1=NC2=CC=CC=C2S1)C1CC1	REAL250004755503	0	27	-1.0	-56.17	269.20	0.93	-55.24
CC(C)CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004755504	0	32	-1.0	-54.31	296.91	1.52	-52.79
O=C([N-]S(=O)(=O)C1=NC2=CC=CC=C2S1)C1CCC1	REAL250004755505	0	30	-1.0	-56.08	285.40	1.44	-54.64
CC(C)=CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004755506	0	30	-1.0	-57.09	288.38	1.45	-55.64
CC1CC1C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004755507	0	30	-1.0	-56.72	290.58	1.60	-55.12
CCC(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004755508	0	32	-1.0	-55.18	297.36	1.45	-53.73
CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004755509	0	23	-1.0	-53.60	238.40	-0.67	-54.27
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004755510	0	32	-1.0	-55.50	299.12	1.34	-54.16
CC(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004755511	0	29	-1.0	-54.70	279.23	0.81	-53.89
CCCCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004755512	0	32	-1.0	-54.48	301.68	1.69	-52.79
CCCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004755513	0	29	-1.0	-54.42	280.18	0.91	-53.51
O=C(CC1CC1)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004755514	0	30	-1.0	-54.93	289.62	1.69	-53.24
C=CCCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004755515	0	30	-1.0	-54.12	292.99	1.47	-52.65
CCC=CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004755516	0	30	-1.0	-56.96	293.36	1.51	-55.45
CC=C(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004755517	0	30	-1.0	-57.91	289.12	1.51	-56.40
CC1(C(=O)[N-]S(=O)(=O)C2=NC3=CC=CC=C3S2)CC1	REAL250004755518	0	30	-1.0	-56.72	288.90	1.60	-55.12
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004755519	0	30	-1.0	-56.67	290.27	1.62	-55.05
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004755520	0	30	-1.0	-56.71	290.58	1.60	-55.11
CCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004755521	0	26	-1.0	-54.13	258.68	0.15	-53.98
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004755522	0	30	-1.0	-56.67	290.27	1.62	-55.05
O=C([N-]S(=O)(=O)C1=CC=C(F)C2=NC=CC=C12)C1CC1	REAL250004755523	0	30	-1.0	-48.47	277.80	2.20	-46.27
CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C2=NC=CC=C12	REAL250004755524	0	26	-1.0	-46.74	246.97	0.60	-46.14
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C2=NC=CC=C12	REAL250004755525	0	32	-1.0	-47.20	287.83	2.09	-45.11
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C2=NC=CC=C12	REAL250004755526	0	32	-1.0	-46.94	288.78	2.18	-44.76
CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C2=NC=CC=C12	REAL250004755527	0	29	-1.0	-46.84	267.28	1.41	-45.43
CCCCCCOCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755528	0	42	-1.0	-50.67	346.13	3.95	-46.72
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)S1	REAL250004755529	0	31	-1.0	-49.99	292.14	-1.21	-51.20
CCC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755530	0	42	-1.0	-48.30	349.87	5.81	-42.49
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004755531	0	27	-1.0	-47.32	262.67	1.49	-45.83
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004755532	0	34	-1.0	-54.71	299.20	1.92	-52.79
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004755533	0	33	-1.0	-47.33	296.95	3.30	-44.03
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004755534	0	30	-1.0	-46.45	275.88	3.10	-43.35
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1F	REAL250004755535	0	34	-1.0	-51.69	298.82	2.37	-49.32
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755536	0	33	-1.0	-53.30	294.47	3.25	-50.05
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004755537	0	34	-1.0	-52.67	300.05	3.08	-49.59
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004755538	0	36	-1.0	-60.30	312.40	-0.94	-61.24
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004755539	0	31	-1.0	-51.51	284.04	3.38	-48.13
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004755540	0	33	-1.0	-48.04	291.98	3.63	-44.41
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004755541	0	39	-1.0	-48.86	305.41	3.81	-45.05
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004755542	0	33	-1.0	-49.96	299.48	3.99	-45.97
CCC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755543	0	40	-1.0	-52.39	337.39	4.80	-47.59
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755544	0	37	-1.0	-51.97	315.90	4.04	-47.93
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004755545	0	30	-1.0	-45.37	276.02	3.12	-42.25
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755546	0	37	-1.0	-53.51	313.89	2.92	-50.59
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755547	0	40	-1.0	-48.46	336.47	3.67	-44.79
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004755548	0	37	-1.0	-62.51	317.32	4.58	-57.93
CC(C)CS(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004755549	0	32	-1.0	-55.81	289.45	0.93	-54.88
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C(C)S1	REAL250004755550	0	33	-1.0	-51.90	293.17	3.37	-48.53
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755551	0	40	-1.0	-51.38	338.38	5.52	-45.86
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755552	0	36	-1.0	-49.67	306.98	4.24	-45.43
CC1=CC=CC(OC(C)C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755553	0	40	-1.0	-53.30	333.53	4.63	-48.67
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1F	REAL250004755554	0	33	-1.0	-49.99	289.89	3.69	-46.30
COC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC=C1C	REAL250004755555	0	37	-1.0	-53.32	312.72	3.02	-50.30
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1F	REAL250004755556	0	30	-1.0	-52.71	284.48	3.55	-49.16
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755557	0	42	-1.0	-52.78	349.08	5.98	-46.80
CC(C)CS(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004755558	0	35	-1.0	-54.27	310.48	1.31	-52.96
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=N1	REAL250004755559	0	33	-1.0	-47.75	290.30	-0.29	-48.04
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755560	0	36	-1.0	-50.22	311.13	3.33	-46.89
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004755561	0	37	-1.0	-51.11	291.58	3.42	-47.69
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004755562	0	30	-1.0	-53.01	275.73	3.46	-49.55
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004755563	0	30	-1.0	-47.70	269.60	3.05	-44.65
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004755564	0	30	-1.0	-48.02	279.91	3.50	-44.52
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004755565	0	30	-1.0	-47.99	275.80	2.68	-45.31
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004755566	0	35	-1.0	-57.98	305.30	3.24	-54.74
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004755567	0	42	-1.0	-52.90	339.31	5.30	-47.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004755568	0	32	-1.0	-43.92	291.37	3.65	-40.27
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)SC=C1	REAL250004755569	0	30	-1.0	-51.10	271.29	2.55	-48.55
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004755570	0	30	-1.0	-52.45	276.18	2.70	-49.75
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004755571	0	30	-1.0	-51.17	279.93	3.49	-47.68
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004755572	0	31	-1.0	-52.35	278.14	2.26	-50.09
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755573	0	34	-1.0	-51.83	292.60	2.30	-49.53
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004755574	0	30	-1.0	-57.79	267.75	3.04	-54.75
CC(=O)NC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755575	0	37	-1.0	-60.06	319.48	1.88	-58.18
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004755576	0	36	-1.0	-48.67	306.96	4.37	-44.30
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004755577	0	37	-1.0	-54.22	317.48	3.62	-50.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004755578	0	39	-1.0	-52.86	323.35	4.90	-47.96
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004755579	0	36	-1.0	-46.04	313.39	4.44	-41.60
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(F)=C1	REAL250004755580	0	34	-1.0	-55.74	297.14	2.34	-53.40
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004755581	0	33	-1.0	-53.78	301.38	4.32	-49.46
CC1=CC2=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=CN2C=C1	REAL250004755582	0	36	-1.0	-61.26	313.20	3.96	-57.30
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755583	0	37	-1.0	-55.51	318.26	2.70	-52.81
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2S1	REAL250004755584	0	35	-1.0	-51.18	308.52	4.41	-46.77
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004755585	0	31	-1.0	-50.38	286.79	1.80	-48.58
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004755586	0	31	-1.0	-50.91	284.33	3.36	-47.55
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)CC(C)C)C1(C)C	REAL250004755587	0	43	-1.0	-52.40	343.53	5.13	-47.27
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755588	0	40	-1.0	-50.07	336.48	3.67	-46.40
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755589	0	39	-1.0	-48.82	328.38	5.04	-43.78
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755590	0	34	-1.0	-55.91	292.68	2.28	-53.63
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755591	0	37	-1.0	-49.37	315.08	2.87	-46.50
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004755592	0	33	-1.0	-51.39	289.22	1.66	-49.73
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004755593	0	31	-1.0	-47.21	284.00	3.39	-43.82
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755594	0	33	-1.0	-52.25	279.25	3.60	-48.65
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755595	0	36	-1.0	-52.72	300.63	4.27	-48.45
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC(C)=C1	REAL250004755596	0	36	-1.0	-54.76	306.00	4.30	-50.46
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1	REAL250004755597	0	33	-1.0	-46.17	302.30	4.09	-42.08
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004755598	0	39	-1.0	-48.17	312.17	3.99	-44.18
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755599	0	37	-1.0	-51.70	314.46	3.23	-48.47
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004755600	0	30	-1.0	-51.69	269.61	3.05	-48.64
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004755601	0	33	-1.0	-46.25	291.98	3.63	-42.62
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004755602	0	30	-1.0	-50.93	274.14	3.11	-47.82
COC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755603	0	40	-1.0	-52.77	335.30	3.73	-49.04
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(C)C)C=C1C	REAL250004755604	0	39	-1.0	-50.70	323.99	4.77	-45.93
CC1=CC=CC(C)=C1OCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755605	0	40	-1.0	-53.56	336.25	4.83	-48.73
CC(C)CS(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004755606	0	33	-1.0	-55.76	297.41	4.22	-51.54
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C#N	REAL250004755607	0	35	-1.0	-58.71	314.33	4.30	-54.41
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC(C)C)C(C)=C1	REAL250004755608	0	42	-1.0	-48.71	343.72	5.51	-43.20
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755609	0	39	-1.0	-53.26	327.46	2.36	-50.90
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=NN1C	REAL250004755610	0	33	-1.0	-52.34	283.14	1.13	-51.21
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755611	0	39	-1.0	-48.73	330.52	2.63	-46.10
CC(C)CS(=O)(=O)[N-]C(=O)C(C)NC(=O)C(C)(C)C	REAL250004755612	0	42	-1.0	-46.44	343.52	1.16	-45.28
CC(C)CS(=O)(=O)[N-]C(=O)CCNC(=O)C(C)(C)C	REAL250004755613	0	42	-1.0	-54.66	345.10	0.95	-53.71
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755614	0	36	-1.0	-46.84	309.21	1.39	-45.45
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004755615	0	32	-1.0	-56.64	280.64	1.70	-54.94
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004755616	0	32	-1.0	-65.95	286.90	1.82	-64.13
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755617	0	36	-1.0	-53.23	306.08	4.42	-48.81
COC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755618	0	38	-1.0	-52.77	324.98	3.38	-49.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)=C1	REAL250004755619	0	36	-1.0	-52.40	300.62	4.28	-48.12
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004755620	0	33	-1.0	-52.48	291.00	3.60	-48.88
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755621	0	37	-1.0	-52.38	314.57	4.07	-48.31
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755622	0	33	-1.0	-54.30	284.61	3.65	-50.65
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1C	REAL250004755623	0	36	-1.0	-54.99	301.57	4.19	-50.80
CC(C)CS(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004755624	0	33	-1.0	-47.42	299.22	2.26	-45.16
CC(C)CS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1	REAL250004755625	0	37	-1.0	-53.03	312.35	3.92	-49.11
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755626	0	37	-1.0	-51.58	315.08	2.87	-48.71
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004755627	0	42	-1.0	-48.23	327.75	4.54	-43.69
CC(C)CS(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004755628	0	36	-1.0	-49.20	318.70	4.25	-44.95
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004755629	0	36	-1.0	-53.08	316.01	4.04	-49.04
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004755630	0	36	-1.0	-52.47	308.97	3.48	-48.99
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755631	0	36	-1.0	-53.39	315.02	3.98	-49.41
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004755632	0	32	-1.0	-50.29	288.29	1.34	-48.95
CC(C)CS(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004755633	0	36	-1.0	-58.69	312.31	1.02	-57.67
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004755634	0	32	-1.0	-49.45	299.92	2.57	-46.88
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004755635	0	30	-1.0	-51.36	284.47	3.56	-47.80
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCN(C(N)=O)C1	REAL250004755636	0	39	-1.0	-55.31	315.43	-0.64	-55.95
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C(C)O1	REAL250004755637	0	33	-1.0	-52.23	285.84	2.47	-49.76
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755638	0	37	-1.0	-52.27	313.04	4.61	-47.66
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755639	0	37	-1.0	-52.53	315.90	4.03	-48.50
CC1=CC(OCC(=O)[N-]S(=O)(=O)CC(C)C)=CC(C)=C1	REAL250004755640	0	40	-1.0	-52.78	337.31	4.69	-48.09
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC(C)C)C=C1C	REAL250004755641	0	40	-1.0	-52.78	332.89	4.57	-48.21
CC1=CC=C(OCCC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755642	0	40	-1.0	-47.53	336.84	3.87	-43.66
CCC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755643	0	40	-1.0	-51.59	337.38	4.80	-46.79
CC(C)CS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C#N	REAL250004755644	0	35	-1.0	-59.59	314.71	3.76	-55.83
CC(C)CS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004755645	0	34	-1.0	-48.68	300.90	3.42	-45.26
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004755646	0	27	-1.0	-46.60	271.40	2.53	-44.07
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755647	0	37	-1.0	-51.89	316.91	4.74	-47.15
CC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CC(C)C)CC1	REAL250004755648	0	40	-1.0	-54.43	323.06	1.96	-52.47
CC1=CC=CC2=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=CN21	REAL250004755649	0	36	-1.0	-62.07	312.51	3.81	-58.26
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755650	0	36	-1.0	-49.76	302.33	4.05	-45.71
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004755651	0	36	-1.0	-69.41	312.22	-0.92	-70.33
CC(C)CS(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004755652	0	33	-1.0	-58.56	289.75	2.19	-56.37
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004755653	0	37	-1.0	-55.07	308.75	4.89	-50.18
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755654	0	38	-1.0	-46.67	324.11	3.13	-43.54
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755655	0	37	-1.0	-53.32	318.25	2.71	-50.61
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004755656	0	34	-1.0	-54.45	297.68	-0.23	-54.68
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C2CCCC2=C1	REAL250004755657	0	40	-1.0	-51.13	331.09	5.48	-45.65
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004755658	0	36	-1.0	-51.50	312.53	4.41	-47.09
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC(C)C)C(C)=C1	REAL250004755659	0	40	-1.0	-52.13	335.98	4.74	-47.39
CC(C)CS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004755660	0	28	-1.0	-50.97	269.44	1.65	-49.32
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004755661	0	40	-1.0	-50.93	319.58	5.78	-45.15
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)C)C=C1	REAL250004755662	0	40	-1.0	-51.40	332.37	3.86	-47.54
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004755663	0	33	-1.0	-53.71	292.67	3.27	-50.44
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004755664	0	40	-1.0	-54.81	325.90	5.47	-49.34
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004755665	0	39	-1.0	-48.12	320.41	4.78	-43.34
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004755666	0	34	-1.0	-53.69	300.27	3.93	-49.76
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)OC2=CC=CC=C21	REAL250004755667	0	36	-1.0	-54.44	310.43	3.91	-50.53
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755668	0	36	-1.0	-48.84	317.95	3.65	-45.19
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755669	0	40	-1.0	-49.12	336.93	3.79	-45.33
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755670	0	37	-1.0	-51.77	316.90	4.76	-47.01
COC(=O)NCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755671	0	31	-1.0	-44.45	275.06	-2.32	-46.77
CC(C)CS(=O)(=O)[N-]C(=O)CN1CCCS1(=O)=O	REAL250004755672	0	35	-1.0	-61.31	308.16	-1.61	-62.92
CCSCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755673	0	33	-1.0	-46.04	291.76	2.71	-43.33
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CN2C=CC=CC2=N1	REAL250004755674	0	36	-1.0	-64.03	311.68	4.17	-59.86
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004755675	0	33	-1.0	-53.13	289.01	2.49	-50.64
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004755676	0	34	-1.0	-64.14	297.70	-0.23	-64.37
CC(C)CS(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004755677	0	37	-1.0	-49.09	304.27	1.12	-47.97
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755678	0	38	-1.0	-51.18	327.37	3.82	-47.36
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755679	0	38	-1.0	-60.15	325.28	4.88	-55.27
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004755680	0	33	-1.0	-46.87	288.01	1.76	-45.11
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755681	0	37	-1.0	-51.56	311.07	2.84	-48.72
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=NN1C	REAL250004755682	0	36	-1.0	-52.95	305.48	1.86	-51.09
CCCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=NN1C	REAL250004755683	0	39	-1.0	-53.40	326.98	2.64	-50.76
CCC1=NNC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755684	0	33	-1.0	-47.16	287.71	0.61	-46.55
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004755685	0	37	-1.0	-50.11	303.48	1.68	-48.43
CC(C)CS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004755686	0	32	-1.0	-50.09	270.68	-0.14	-50.23
CC(C)CS(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004755687	0	32	-1.0	-49.67	295.96	1.73	-47.94
CC(C)CS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004755688	0	32	-1.0	-46.18	279.68	2.27	-43.91
CC(C)CS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004755689	0	40	-1.0	-51.55	322.03	3.47	-48.08
CC(C)CS(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004755690	0	33	-1.0	-44.29	300.66	1.08	-43.21
CCOCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755691	0	36	-1.0	-49.72	302.58	1.39	-48.33
CC(C)CS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004755692	0	36	-1.0	-46.42	301.36	1.37	-45.05
CC(C)CS(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004755693	0	41	-1.0	-49.07	338.16	1.07	-48.00
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755694	0	34	-1.0	-54.31	295.81	0.58	-53.73
CC(=O)C1=CC=C(CC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755695	0	38	-1.0	-50.88	326.86	3.98	-46.90
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)NC1=O	REAL250004755696	0	33	-1.0	-52.47	291.40	-0.64	-53.11
CC(C)CS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004755697	0	36	-1.0	-56.12	301.85	2.84	-53.28
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004755698	0	30	-1.0	-42.44	280.14	2.21	-40.23
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004755699	0	34	-1.0	-49.13	298.15	1.73	-47.40
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004755700	0	39	-1.0	-47.55	326.59	1.75	-45.80
CC(C)CS(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004755701	0	34	-1.0	-66.83	302.79	3.48	-63.35
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755702	0	33	-1.0	-53.72	284.60	3.66	-50.06
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004755703	0	36	-1.0	-55.04	309.28	5.25	-49.79
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755704	0	37	-1.0	-59.58	312.38	4.30	-55.28
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1C	REAL250004755705	0	36	-1.0	-53.00	296.08	4.15	-48.85
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004755706	0	30	-1.0	-47.61	275.56	2.51	-45.10
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755707	0	41	-1.0	-49.17	324.66	4.12	-45.05
COC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755708	0	38	-1.0	-57.00	323.86	3.45	-53.55
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004755709	0	34	-1.0	-58.22	305.44	4.15	-54.07
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004755710	0	40	-1.0	-51.28	322.94	5.64	-45.64
CC(C)CS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004755711	0	38	-1.0	-47.55	316.47	3.40	-44.15
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004755712	0	36	-1.0	-57.62	304.65	5.19	-52.43
CCC(C(=O)[N-]S(=O)(=O)CC(C)C)C1=CC=CC=C1	REAL250004755713	0	39	-1.0	-50.36	322.06	4.76	-45.60
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755714	0	37	-1.0	-50.79	319.05	-0.76	-51.55
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755715	0	33	-1.0	-55.49	286.37	-1.10	-56.59
CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755716	0	40	-1.0	-51.00	335.95	4.03	-46.97
COCCSCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755717	0	34	-1.0	-47.79	303.77	0.98	-46.81
CC(C)CS(=O)(=O)[N-]C(=O)COC1=CC=CC(C#N)=C1	REAL250004755718	0	35	-1.0	-51.97	315.33	3.75	-48.22
CC(C)CS(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004755719	0	45	-1.0	-48.22	349.25	5.32	-42.90
CCC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755720	0	40	-1.0	-53.56	327.24	4.56	-49.00
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755721	0	31	-1.0	-44.40	269.58	1.58	-42.82
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755722	0	34	-1.0	-44.18	288.39	2.26	-41.92
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C(C)C	REAL250004755723	0	37	-1.0	-46.07	312.53	2.82	-43.25
CC(C)CS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1	REAL250004755724	0	40	-1.0	-50.57	336.94	3.96	-46.61
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755725	0	33	-1.0	-46.59	284.78	-0.89	-47.48
CCCC(C(=O)[N-]S(=O)(=O)CC(C)C)C1=CC=CC=C1	REAL250004755726	0	42	-1.0	-50.38	343.56	5.54	-44.84
CC(=O)NCCCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755727	0	42	-1.0	-52.88	350.85	1.27	-51.61
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004755728	0	37	-1.0	-51.02	306.70	5.40	-45.62
C=CCSCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755729	0	31	-1.0	-49.32	282.90	2.47	-46.85
CC1=C(C)C(C(=O)[N-]S(=O)(=O)CC(C)C)=C(C)O1	REAL250004755730	0	36	-1.0	-54.93	310.93	3.13	-51.80
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)N1C	REAL250004755731	0	34	-1.0	-54.70	287.42	3.34	-51.36
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004755732	0	33	-1.0	-51.07	297.43	3.57	-47.50
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004755733	0	33	-1.0	-42.79	292.98	4.28	-38.51
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004755734	0	34	-1.0	-53.73	301.19	0.77	-52.96
CC1=CC=C(OC(C)C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755735	0	40	-1.0	-52.83	333.77	4.60	-48.23
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755736	0	34	-1.0	-55.58	298.92	3.94	-51.64
COC1=CC(CC(=O)[N-]S(=O)(=O)CC(C)C)=CC=C1C	REAL250004755737	0	40	-1.0	-50.29	335.15	3.61	-46.68
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1	REAL250004755738	0	37	-1.0	-46.79	327.83	4.77	-42.02
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755739	0	33	-1.0	-48.87	285.63	3.67	-45.20
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004755740	0	35	-1.0	-52.46	299.08	2.83	-49.63
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004755741	0	34	-1.0	-47.44	296.19	1.38	-46.06
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004755742	0	44	-1.0	-47.98	331.50	4.10	-43.88
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C(C)N1C	REAL250004755743	0	37	-1.0	-58.99	307.58	3.45	-55.54
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004755744	0	33	-1.0	-48.22	287.72	2.48	-45.74
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004755745	0	33	-1.0	-47.63	297.20	3.46	-44.17
CC(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755746	0	42	-1.0	-52.98	344.31	5.67	-47.31
CSC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755747	0	34	-1.0	-51.16	303.24	3.98	-47.18
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755748	0	32	-1.0	-47.44	284.36	1.75	-45.69
CC(C)CS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004755749	0	37	-1.0	-52.56	320.05	3.85	-48.71
CC(C)CS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004755750	0	40	-1.0	-53.46	340.03	4.60	-48.86
CC(C)CS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004755751	0	37	-1.0	-51.59	305.08	2.85	-48.74
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755752	0	36	-1.0	-46.33	305.09	-0.08	-46.41
CC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755753	0	33	-1.0	-50.81	305.42	1.55	-49.26
CC(C)CS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004755754	0	33	-1.0	-47.66	287.97	1.55	-46.11
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004755755	0	38	-1.0	-50.57	321.47	3.40	-47.17
CC(C)CS(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O	REAL250004755756	0	34	-1.0	-44.78	299.93	-1.93	-46.71
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755757	0	33	-1.0	-57.15	281.83	0.60	-56.55
CC(C)CS(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004755758	0	40	-1.0	-49.63	338.68	1.28	-48.35
CC(C)CS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004755759	0	33	-1.0	-49.73	288.36	2.54	-47.19
CCCOC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755760	0	40	-1.0	-55.34	336.02	4.01	-51.33
CCCCSCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755761	0	36	-1.0	-48.89	313.08	3.49	-45.40
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004755762	0	30	-1.0	-52.66	274.16	3.11	-49.55
CC(C)CS(=O)(=O)[N-]C(=O)C1C2CC3CC(C2)CC1C3	REAL250004755763	0	44	-1.0	-52.26	322.17	4.66	-47.60
CC1=CC(OCC(=O)[N-]S(=O)(=O)CC(C)C)=NO1	REAL250004755764	0	33	-1.0	-53.17	294.32	0.30	-52.87
CON=CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755765	0	37	-1.0	-52.41	326.64	3.10	-49.31
COC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755766	0	34	-1.0	-55.20	296.93	3.45	-51.75
CC(C)CS(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004755767	0	36	-1.0	-56.92	310.78	2.64	-54.28
CC(C)CS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004755768	0	38	-1.0	-55.75	322.29	-2.31	-58.06
CC(C)CS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004755769	0	36	-1.0	-50.15	304.96	3.02	-47.13
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755770	0	35	-1.0	-48.88	302.71	2.34	-46.54
CC(C)CS(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004755771	0	39	-1.0	-45.64	322.96	0.32	-45.32
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755772	0	35	-1.0	-48.10	305.78	2.49	-45.61
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004755773	0	38	-1.0	-51.48	314.65	2.10	-49.38
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755774	0	38	-1.0	-48.64	326.01	3.12	-45.52
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004755775	0	33	-1.0	-70.54	289.84	1.77	-68.77
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004755775	1	33	-1.0	-56.50	287.62	1.75	-54.75
CC(C)CS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004755776	0	27	-1.0	-44.89	269.08	2.39	-42.50
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004755777	0	34	-1.0	-53.56	312.25	2.93	-50.63
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004755778	0	33	-1.0	-52.19	297.70	3.49	-48.70
COC1=CC=C(C)C=C1CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755779	0	40	-1.0	-54.06	335.30	3.59	-50.47
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1C	REAL250004755780	0	40	-1.0	-58.90	329.32	4.33	-54.57
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755781	0	37	-1.0	-59.32	311.92	4.05	-55.27
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004755782	0	36	-1.0	-49.77	307.35	-0.83	-50.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004755783	0	32	-1.0	-62.90	287.41	4.44	-58.46
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004755784	0	32	-1.0	-52.87	291.39	3.64	-49.23
CCCCCCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755785	0	44	-1.0	-48.01	354.55	5.25	-42.76
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755786	0	34	-1.0	-59.03	290.52	3.38	-55.65
CCCCCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755787	0	41	-1.0	-47.69	333.05	4.47	-43.22
CC(C)CS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)C1)C2	REAL250004755788	0	44	-1.0	-53.37	327.75	4.79	-48.58
CCCCCCCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755789	0	47	-1.0	-48.09	376.05	6.04	-42.05
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004755790	0	39	-1.0	-51.00	318.19	4.47	-46.53
COC(C(=O)[N-]S(=O)(=O)CC(C)C)C1=CC=CC=C1	REAL250004755791	0	37	-1.0	-53.12	317.91	3.60	-49.52
CC(C)CS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004755792	0	39	-1.0	-49.55	328.47	5.15	-44.40
COC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755793	0	36	-1.0	-57.64	317.97	3.65	-53.99
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004755794	0	36	-1.0	-47.25	306.54	1.15	-46.10
CC(C)CS(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1	REAL250004755795	0	35	-1.0	-49.15	315.31	3.77	-45.38
CCC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755796	0	40	-1.0	-52.75	336.19	4.82	-47.93
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004755797	0	33	-1.0	-61.74	291.93	3.30	-58.44
CCCSCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755798	0	33	-1.0	-49.15	291.59	2.70	-46.45
COC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC=N1	REAL250004755799	0	33	-1.0	-50.58	290.55	-0.30	-50.88
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004755800	0	29	-1.0	-46.73	275.23	1.63	-45.10
CC(C)CS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004755801	0	32	-1.0	-62.78	286.73	-2.51	-65.29
CC(C)CS(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004755802	0	32	-1.0	-57.92	296.24	2.69	-55.23
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004755803	0	33	-1.0	-58.53	288.56	2.23	-56.30
CC(C)CS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004755804	0	38	-1.0	-50.63	306.56	4.45	-46.18
CC(C)CS(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004755805	0	33	-1.0	-44.66	305.03	2.05	-42.61
CC(=CC(=O)[N-]S(=O)(=O)CC(C)C)C1=CC=CC=C1	REAL250004755806	0	37	-1.0	-50.10	315.53	4.83	-45.27
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755807	0	33	-1.0	-49.06	284.07	1.72	-47.34
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755808	0	37	-1.0	-55.81	314.53	3.21	-52.60
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004755809	0	36	-1.0	-50.29	309.79	2.16	-48.13
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004755810	0	26	-1.0	-50.31	263.28	0.47	-49.84
CC(C)CS(=O)(=O)[N-]C(=O)CNC(=O)CC(C)(C)C	REAL250004755811	0	42	-1.0	-44.42	337.72	0.96	-43.46
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C2OCOC2=C1	REAL250004755812	0	36	-1.0	-50.25	311.64	2.23	-48.02
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CS1	REAL250004755813	0	36	-1.0	-52.16	310.98	3.82	-48.34
COC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755814	0	40	-1.0	-50.47	332.01	3.38	-47.09
CCCCSC(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755815	0	39	-1.0	-50.04	331.54	4.06	-45.98
CC(C)CS(=O)(=O)[N-]C(=O)CCOCC1=CC=CC=C1	REAL250004755816	0	40	-1.0	-47.26	341.00	3.67	-43.59
CC(C)CS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004755817	0	37	-1.0	-51.68	318.74	5.05	-46.63
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC2=C1	REAL250004755818	0	36	-1.0	-53.20	314.05	3.94	-49.26
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1C	REAL250004755819	0	37	-1.0	-52.85	313.74	4.94	-47.91
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004755820	0	32	-1.0	-48.61	291.76	1.49	-47.12
CC(C)CCSCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755821	0	39	-1.0	-48.74	330.65	4.00	-44.74
CCOC(CC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755822	0	36	-1.0	-50.64	301.38	2.37	-48.27
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC#N	REAL250004755823	0	35	-1.0	-64.23	311.73	4.07	-60.16
CC(C)COC(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755824	0	39	-1.0	-51.93	321.97	2.99	-48.94
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2O1	REAL250004755825	0	36	-1.0	-53.71	313.46	4.10	-49.61
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004755826	0	33	-1.0	-49.03	297.69	3.48	-45.55
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)SC=C1	REAL250004755827	0	33	-1.0	-51.40	291.77	3.26	-48.14
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CS1	REAL250004755828	0	31	-1.0	-60.80	290.20	-1.33	-62.13
CC(C)CS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004755829	0	29	-1.0	-63.50	267.09	-2.31	-65.81
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004755830	0	37	-1.0	-55.60	305.68	4.84	-50.76
CCOC(C(=O)[N-]S(=O)(=O)CC(C)C)C1=CC=CC=C1	REAL250004755831	0	40	-1.0	-53.88	339.77	4.55	-49.33
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)C	REAL250004755832	0	39	-1.0	-54.25	327.20	2.55	-51.70
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004755833	0	33	-1.0	-51.34	294.90	0.51	-50.83
CCC1=NC(CC(=O)[N-]S(=O)(=O)CC(C)C)=CS1	REAL250004755834	0	35	-1.0	-54.76	312.49	2.19	-52.57
CC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)CC(C)C)CC2)=C1	REAL250004755835	0	40	-1.0	-51.57	328.13	6.06	-45.51
CC(C)CS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004755836	0	37	-1.0	-51.98	311.79	3.12	-48.86
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004755837	0	42	-1.0	-49.05	322.39	4.28	-44.77
COCC1=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=CS1	REAL250004755838	0	33	-1.0	-56.16	304.51	-0.44	-56.60
CC(C)CS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004755839	0	40	-1.0	-47.60	324.99	4.84	-42.76
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004755840	0	32	-1.0	-50.53	292.78	1.51	-49.02
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(=O)N1	REAL250004755841	0	33	-1.0	-66.48	287.39	0.82	-65.66
COCCOCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755842	0	37	-1.0	-48.20	314.72	-0.12	-48.32
CC(C)CS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004755843	0	40	-1.0	-53.46	340.03	4.60	-48.86
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004755844	0	42	-1.0	-46.70	330.97	5.04	-41.66
CC(=CC(=O)[N-]S(=O)(=O)CC(C)C)C1=CC=C(F)C=C1	REAL250004755845	0	37	-1.0	-47.20	321.94	4.90	-42.30
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755846	0	39	-1.0	-51.44	323.36	3.08	-48.36
CC(C)CCOCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755847	0	39	-1.0	-50.58	320.70	2.90	-47.68
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755848	0	42	-1.0	-51.37	340.92	3.60	-47.77
COCCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755849	0	36	-1.0	-47.43	302.23	1.20	-46.23
CC(C)CS(=O)(=O)[N-]C(=O)COCCC1=CC=CC=C1	REAL250004755850	0	40	-1.0	-50.98	341.54	4.63	-46.35
CC(C)CS(=O)(=O)[N-]C(=O)C(C)OCC1CCCO1	REAL250004755851	0	41	-1.0	-58.01	337.44	1.99	-56.02
CC(C)CS(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004755852	0	33	-1.0	-55.95	300.70	2.04	-53.91
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755853	0	37	-1.0	-51.44	314.67	2.86	-48.58
CC1=C2OC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC2=CC=C1	REAL250004755854	0	36	-1.0	-54.22	314.10	3.93	-50.29
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004755855	0	37	-1.0	-52.87	311.18	2.50	-50.37
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004755856	0	35	-1.0	-52.34	299.18	2.28	-50.06
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004755857	0	29	-1.0	-50.69	271.29	0.76	-49.93
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCO2	REAL250004755858	0	36	-1.0	-58.72	305.42	3.10	-55.62
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004755859	0	30	-1.0	-54.41	281.92	1.27	-53.14
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004755860	0	35	-1.0	-49.97	309.78	2.09	-47.88
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)C1CCCCC1	REAL250004755861	0	45	-1.0	-47.91	340.26	4.92	-42.99
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004755862	0	33	-1.0	-47.21	295.10	-1.96	-49.17
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004755863	0	30	-1.0	-45.99	271.17	2.67	-43.32
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004755864	0	33	-1.0	-51.33	288.39	1.36	-49.97
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755865	0	36	-1.0	-49.56	305.88	2.57	-46.99
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755866	0	36	-1.0	-49.93	306.98	4.23	-45.70
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004755867	0	39	-1.0	-49.54	298.52	3.54	-46.00
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004755868	0	34	-1.0	-45.80	306.43	3.96	-41.84
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004755869	0	30	-1.0	-56.68	274.05	3.10	-53.58
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004755870	0	37	-1.0	-48.18	292.58	1.09	-47.09
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC(C)C)=C1C	REAL250004755871	0	39	-1.0	-54.58	330.20	2.52	-52.06
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004755872	0	42	-1.0	-48.88	319.21	4.20	-44.68
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1	REAL250004755873	0	33	-1.0	-50.94	295.35	3.85	-47.09
CC(C)CS(=O)(=O)[N-]C(=O)C1=CSC(C(C)C)=N1	REAL250004755874	0	35	-1.0	-55.49	311.98	1.83	-53.66
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1	REAL250004755875	0	33	-1.0	-47.57	302.30	4.08	-43.49
CC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)CC(C)C)CC1	REAL250004755876	0	40	-1.0	-51.68	330.37	5.19	-46.49
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755877	0	38	-1.0	-49.20	314.55	2.69	-46.51
CC1=NN2C=CC=NC2=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755878	0	35	-1.0	-66.80	309.12	2.34	-64.46
CC(C)CS(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004755879	0	38	-1.0	-50.32	310.78	3.88	-46.44
CCC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755880	0	42	-1.0	-50.36	345.39	5.53	-44.83
CCSC(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)C	REAL250004755881	0	39	-1.0	-50.73	322.31	3.97	-46.76
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755882	0	41	-1.0	-47.69	320.67	3.84	-43.85
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755883	0	47	-1.0	-47.55	368.00	5.68	-41.87
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755884	0	33	-1.0	-57.86	289.15	3.71	-54.15
CC(C)CS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004755885	0	37	-1.0	-55.45	311.64	1.64	-53.81
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755886	0	39	-1.0	-50.25	324.13	4.77	-45.48
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N(C)N=C1	REAL250004755887	0	33	-1.0	-50.52	290.04	1.27	-49.25
CC1=CC=C(C(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755888	0	42	-1.0	-51.53	339.60	5.16	-46.37
CC(C)CCC(=O)NCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755889	0	42	-1.0	-44.93	345.09	1.13	-43.80
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(C)C	REAL250004755890	0	40	-1.0	-60.06	330.31	4.91	-55.15
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004755891	0	40	-1.0	-50.16	310.41	4.12	-46.04
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004755892	0	34	-1.0	-53.56	299.99	3.97	-49.59
CC(C)CS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004755893	0	36	-1.0	-55.24	309.46	2.34	-52.90
CCOCCOC(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755894	0	40	-1.0	-56.41	335.84	1.73	-54.68
COC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)SC=C1	REAL250004755895	0	31	-1.0	-59.88	282.59	2.11	-57.77
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755896	0	39	-1.0	-50.43	323.92	4.75	-45.68
CNC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=N1	REAL250004755897	0	36	-1.0	-47.50	317.03	-0.48	-47.98
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1Cl	REAL250004755898	0	33	-1.0	-50.16	298.62	4.08	-46.08
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004755899	0	33	-1.0	-69.19	286.16	2.12	-67.07
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004755900	0	33	-1.0	-59.07	297.35	3.91	-55.16
CCC(CC(=O)[N-]S(=O)(=O)CC(C)C)C1=CC=CC=C1	REAL250004755901	0	42	-1.0	-48.64	340.78	5.42	-43.22
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004755902	0	37	-1.0	-50.59	307.88	4.63	-45.96
COC(=O)NCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755903	0	34	-1.0	-51.01	297.19	-1.69	-52.70
CC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004755904	0	40	-1.0	-56.03	321.50	1.84	-54.19
CC(C)CS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004755905	0	36	-1.0	-56.07	314.26	3.17	-52.90
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755906	0	39	-1.0	-48.87	322.35	4.85	-44.02
COC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755907	0	40	-1.0	-54.98	338.61	1.70	-53.28
COC(=O)NCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755908	0	37	-1.0	-48.52	318.69	-0.90	-49.42
CSC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)SC=C1	REAL250004755909	0	31	-1.0	-55.45	291.65	2.89	-52.56
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004755910	0	37	-1.0	-49.28	301.46	3.79	-45.49
CC(C)CS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004755911	0	41	-1.0	-48.34	323.79	3.82	-44.52
COC(=O)CSCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755912	0	36	-1.0	-47.89	325.55	2.74	-45.15
CCC(CC(=O)[N-]S(=O)(=O)CC(C)C)C(C)C	REAL250004755913	0	41	-1.0	-48.09	309.01	3.43	-44.66
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004755914	0	33	-1.0	-50.66	302.45	2.46	-48.20
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004755915	0	35	-1.0	-54.59	307.13	1.44	-53.15
COC(C)(C(=O)[N-]S(=O)(=O)CC(C)C)C1=CC=CC=C1	REAL250004755916	0	40	-1.0	-52.39	326.15	2.92	-49.47
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC=C1F	REAL250004755917	0	33	-1.0	-48.18	289.88	3.68	-44.50
COC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)=NN1C	REAL250004755918	0	37	-1.0	-55.45	322.79	0.01	-55.44
CC(C)CS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004755919	0	38	-1.0	-56.32	317.21	1.28	-55.04
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004755920	0	33	-1.0	-56.42	291.31	3.22	-53.20
CC(C)CS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004755921	0	35	-1.0	-49.59	297.40	2.54	-47.05
COC(=O)N[C@H](C(=O)[N-]S(=O)(=O)CC(C)C)C(C)C	REAL250004755922	0	40	-1.0	-44.57	323.95	0.30	-44.27
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1C	REAL250004755923	0	40	-1.0	-52.46	334.50	3.97	-48.49
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004755924	0	38	-1.0	-50.83	313.62	2.09	-48.74
CC(C)CS(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004755925	0	35	-1.0	-62.29	310.70	-1.10	-63.39
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755926	0	33	-1.0	-53.20	285.73	1.25	-51.95
CSC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004755927	0	31	-1.0	-50.74	288.99	2.06	-48.68
CC(C)CS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004755928	0	39	-1.0	-49.11	323.34	4.84	-44.27
CCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=N1	REAL250004755929	0	33	-1.0	-51.86	289.13	1.55	-50.31
COC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=N1	REAL250004755930	0	32	-1.0	-45.27	285.20	-2.33	-47.60
CCCCOCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755931	0	36	-1.0	-50.71	303.13	2.39	-48.32
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1	REAL250004755932	0	32	-1.0	-46.60	297.28	2.21	-44.39
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004755933	0	32	-1.0	-45.82	284.20	4.27	-41.55
CNC(=O)C1(C(=O)[N-]S(=O)(=O)CC(C)C)CCC1	REAL250004755934	0	37	-1.0	-48.66	306.19	0.56	-48.10
CC(C)CS(=O)(=O)[N-]C(=O)COC1CCCCC1C	REAL250004755935	0	43	-1.0	-53.01	339.76	4.22	-48.79
CC(C)CS(=O)(=O)[N-]C(=O)CCCC(=O)NC(C)C	REAL250004755936	0	42	-1.0	-59.11	348.78	1.33	-57.78
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004755937	0	37	-1.0	-47.45	296.47	1.42	-46.03
CCC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755938	0	42	-1.0	-48.42	339.06	6.11	-42.31
COC(=O)NC(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)C	REAL250004755939	0	40	-1.0	-44.89	329.39	0.60	-44.29
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004755940	0	32	-1.0	-50.18	291.27	1.39	-48.79
CC1=NN=C2C=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CN12	REAL250004755941	0	35	-1.0	-46.14	306.06	4.10	-42.04
CSCC(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755942	0	33	-1.0	-46.34	288.71	2.38	-43.96
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1F	REAL250004755943	0	36	-1.0	-49.93	307.53	4.10	-45.83
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004755944	0	35	-1.0	-58.37	299.90	3.27	-55.10
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755945	0	39	-1.0	-58.81	328.16	0.52	-58.29
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)=C1	REAL250004755946	0	37	-1.0	-50.93	308.62	2.92	-48.01
CC(C)CS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004755947	0	38	-1.0	-48.78	327.20	4.20	-44.58
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004755948	0	34	-1.0	-51.21	290.63	4.12	-47.09
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004755949	0	39	-1.0	-50.00	308.58	3.74	-46.26
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004755950	0	35	-1.0	-54.58	299.92	-0.41	-54.99
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755951	0	39	-1.0	-50.46	330.50	2.71	-47.75
CC1=NC(CCC(=O)[N-]S(=O)(=O)CC(C)C)=CS1	REAL250004755952	0	35	-1.0	-50.53	313.22	2.10	-48.43
CC(=CC(=O)[N-]S(=O)(=O)CC(C)C)C1=CC=CC=C1C	REAL250004755953	0	40	-1.0	-50.37	333.04	5.38	-44.99
CC(C)CS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004755954	0	38	-1.0	-52.15	313.23	1.07	-51.08
CCCCC(CC)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755955	0	44	-1.0	-48.88	343.05	4.73	-44.15
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004755956	0	40	-1.0	-49.13	327.02	5.30	-43.83
CC(C)CS(=O)(=O)[N-]C(=O)COC1CCCC(C)C1	REAL250004755957	0	43	-1.0	-53.00	340.80	4.17	-48.83
CC1=CC=CC=C1C(C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755958	0	42	-1.0	-48.09	337.85	5.31	-42.78
CC(C)CS(=O)(=O)[N-]C(=O)C1CSC2=CC=CC=C21	REAL250004755959	0	35	-1.0	-50.69	308.26	4.34	-46.35
CC(C)CS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004755960	0	34	-1.0	-46.73	287.12	2.87	-43.86
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004755961	0	36	-1.0	-59.15	307.05	2.01	-57.14
CC(C)CS(=O)(=O)[N-]C(=O)C(C)CC1CCCCC1	REAL250004755962	0	45	-1.0	-49.16	344.51	5.03	-44.13
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004755963	0	42	-1.0	-48.85	319.22	4.21	-44.64
CC1=NOC(COCC(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004755964	0	35	-1.0	-54.48	311.62	-0.55	-55.03
CC(C)CS(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004755965	0	42	-1.0	-49.53	328.08	4.46	-45.07
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755966	0	45	-1.0	-49.22	343.93	5.77	-43.45
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004755967	0	40	-1.0	-49.59	321.58	2.50	-47.09
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755968	0	43	-1.0	-53.46	339.85	4.16	-49.30
CC(C)CS(=O)(=O)[N-]C(=O)C(C)OC1CCCCC1	REAL250004755969	0	43	-1.0	-52.70	342.73	4.17	-48.53
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755970	0	37	-1.0	-45.26	310.20	2.22	-43.04
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755971	0	47	-1.0	-49.13	367.78	5.69	-43.44
CC(C)CS(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004755972	0	40	-1.0	-52.68	325.78	3.56	-49.12
COC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004755973	0	40	-1.0	-50.47	331.98	3.38	-47.09
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(C(C)C)=N1	REAL250004755974	0	40	-1.0	-46.00	330.36	3.00	-43.00
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004755975	0	35	-1.0	-46.35	278.97	0.87	-45.48
COC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)SC(C)=C1	REAL250004755976	0	34	-1.0	-60.64	304.41	2.91	-57.73
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755977	0	37	-1.0	-64.47	319.63	1.27	-63.20
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CC1	REAL250004755978	0	37	-1.0	-48.21	313.11	5.47	-42.74
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=NN1CC	REAL250004755979	0	38	-1.0	-54.70	322.40	1.24	-53.46
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(F)=C1	REAL250004755980	0	36	-1.0	-46.76	308.92	4.16	-42.60
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=NN1C	REAL250004755981	0	32	-1.0	-54.21	278.22	-0.37	-54.58
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004755982	0	33	-1.0	-48.71	294.45	3.29	-45.42
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CC1	REAL250004755983	0	37	-1.0	-55.38	321.71	4.92	-50.46
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004755984	0	30	-1.0	-53.07	281.89	2.24	-50.83
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755985	0	39	-1.0	-50.47	323.91	4.76	-45.71
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004755986	0	33	-1.0	-48.52	293.56	3.12	-45.40
CCOC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC=N1	REAL250004755987	0	36	-1.0	-50.65	312.41	0.63	-50.02
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=CO1	REAL250004755988	0	32	-1.0	-53.85	279.92	-1.03	-54.88
CCCCSCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755989	0	39	-1.0	-45.62	334.76	4.28	-41.34
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=CC=C1	REAL250004755990	0	42	-1.0	-49.61	338.56	5.17	-44.44
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004755991	0	40	-1.0	-50.37	322.67	4.49	-45.88
CSCCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755992	0	36	-1.0	-47.04	313.29	3.37	-43.67
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004755993	0	37	-1.0	-62.70	314.71	4.70	-58.00
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004755994	0	42	-1.0	-58.97	349.66	1.29	-57.68
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004755995	0	32	-1.0	-60.17	297.00	2.35	-57.82
CC1=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=C2C=CC=CN12	REAL250004755996	0	36	-1.0	-68.34	311.17	3.92	-64.42
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004755997	0	39	-1.0	-49.81	302.06	3.54	-46.27
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004755998	0	33	-1.0	-59.57	290.07	2.65	-56.92
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004755999	0	42	-1.0	-50.44	309.10	4.00	-46.44
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004756000	0	33	-1.0	-51.72	286.41	2.78	-48.94
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756001	0	33	-1.0	-49.84	291.01	3.72	-46.12
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004756002	0	40	-1.0	-50.14	324.93	2.41	-47.73
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004756003	0	35	-1.0	-49.60	314.24	2.31	-47.29
CCCCCCC(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756004	0	44	-1.0	-48.61	350.21	4.99	-43.62
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004756005	0	32	-1.0	-50.43	294.85	2.43	-48.00
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004756006	0	40	-1.0	-48.88	318.89	2.16	-46.72
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004756007	0	36	-1.0	-53.22	308.33	3.58	-49.64
CC(C)CS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004756008	0	42	-1.0	-48.22	333.67	4.76	-43.46
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004756009	0	37	-1.0	-60.23	317.34	2.63	-57.60
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756010	0	32	-1.0	-49.43	274.39	1.83	-47.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Cl	REAL250004756011	0	30	-1.0	-51.88	281.58	3.50	-48.38
CCCCCC(C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756012	0	44	-1.0	-47.34	346.51	4.90	-42.44
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004756013	0	39	-1.0	-49.81	307.45	3.73	-46.08
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(F)=C1	REAL250004756014	0	33	-1.0	-57.54	289.15	3.72	-53.82
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756015	0	30	-1.0	-51.35	271.25	2.49	-48.86
CC(C)CS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C(C)C	REAL250004756016	0	42	-1.0	-49.49	337.02	5.92	-43.57
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1F	REAL250004756017	0	33	-1.0	-49.05	297.44	3.67	-45.38
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004756018	0	28	-1.0	-44.96	276.00	2.49	-42.47
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004756019	0	33	-1.0	-53.79	285.42	2.35	-51.44
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)OC1=CC=CC=C1	REAL250004756020	0	40	-1.0	-50.92	322.78	4.17	-46.75
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(CC(N)=O)N=N1	REAL250004756021	0	33	-1.0	-63.95	299.63	-3.76	-67.71
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004756022	0	36	-1.0	-52.90	320.24	3.77	-49.13
C=CCOCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756023	0	37	-1.0	-49.76	315.49	1.96	-47.80
CC(C)CS(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004756024	0	43	-1.0	-50.93	339.54	5.24	-45.69
CC(C)CC(=O)NCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756025	0	42	-1.0	-54.43	344.89	1.07	-53.36
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004756026	0	35	-1.0	-56.65	298.99	3.41	-53.24
CC(C)CS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004756027	0	29	-1.0	-42.76	265.19	1.74	-41.02
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004756028	0	42	-1.0	-48.71	317.14	4.20	-44.51
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004756029	0	36	-1.0	-53.30	307.33	1.90	-51.40
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756030	0	44	-1.0	-49.91	344.71	4.60	-45.31
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004756031	0	33	-1.0	-49.15	287.71	2.32	-46.83
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756032	0	41	-1.0	-48.25	313.49	3.56	-44.69
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004756033	0	40	-1.0	-47.86	318.81	2.17	-45.69
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756034	0	32	-1.0	-55.14	275.06	1.71	-53.43
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004756035	0	35	-1.0	-48.79	307.67	2.12	-46.67
CC(C)CS(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004756036	0	41	-1.0	-46.39	334.19	0.90	-45.49
CC(C)CS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004756037	0	39	-1.0	-49.95	307.78	4.18	-45.77
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C(F)C=C1F	REAL250004756038	0	33	-1.0	-51.09	294.42	3.74	-47.35
CC1=NOC(C(F)F)=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756039	0	32	-1.0	-50.81	297.50	2.02	-48.79
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004756040	0	37	-1.0	-47.71	302.25	1.39	-46.32
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004756041	0	28	-1.0	-48.82	275.32	2.30	-46.52
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1C	REAL250004756042	0	39	-1.0	-49.18	324.32	3.00	-46.18
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(C)C)=C1	REAL250004756043	0	39	-1.0	-59.92	326.48	2.37	-57.55
COC1=CSC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756044	0	31	-1.0	-51.57	284.88	1.24	-50.33
CC(=O)N1CCC(C)(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004756045	0	40	-1.0	-52.27	325.28	1.55	-50.72
CC(C)CCCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756046	0	44	-1.0	-47.67	350.62	4.98	-42.69
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004756047	0	36	-1.0	-48.59	309.64	3.31	-45.28
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004756048	0	33	-1.0	-53.36	291.22	-0.39	-53.75
CC(C)CS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004756049	0	35	-1.0	-54.07	295.59	0.26	-53.81
CC(C)CS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004756050	0	37	-1.0	-51.68	301.36	3.80	-47.88
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004756051	0	30	-1.0	-43.89	265.53	2.04	-41.85
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2CCCCC2=NN1C	REAL250004756052	0	40	-1.0	-51.22	323.37	3.53	-47.69
COCCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCC1	REAL250004756053	0	43	-1.0	-49.52	335.98	3.31	-46.21
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756054	0	41	-1.0	-51.29	312.09	3.23	-48.06
COCCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCC1	REAL250004756055	0	40	-1.0	-50.99	322.35	1.97	-49.02
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004756056	0	42	-1.0	-52.63	341.80	5.55	-47.08
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004756057	0	30	-1.0	-55.46	283.93	3.53	-51.93
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004756058	0	33	-1.0	-48.17	297.44	3.68	-44.49
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004756059	0	33	-1.0	-45.88	298.29	3.69	-42.19
CC(C)CS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004756060	0	33	-1.0	-53.42	296.21	3.62	-49.80
CC(C)CS(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004756061	0	40	-1.0	-52.09	338.76	5.82	-46.27
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004756062	0	33	-1.0	-52.26	297.33	3.66	-48.60
CC(C)CC(C)OCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756063	0	45	-1.0	-46.66	360.84	3.51	-43.15
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004756064	0	37	-1.0	-52.22	299.69	2.43	-49.79
CCN(CC)C(=O)CCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756065	0	42	-1.0	-49.32	344.72	2.78	-46.54
COC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC=C1F	REAL250004756066	0	34	-1.0	-48.16	298.88	2.34	-45.82
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756067	0	33	-1.0	-50.00	301.32	4.15	-45.85
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C2CCCC2)C=C1	REAL250004756068	0	40	-1.0	-58.17	329.81	3.29	-54.88
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCC1	REAL250004756069	0	45	-1.0	-50.19	337.08	4.75	-45.44
COCC(C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756070	0	36	-1.0	-48.86	296.73	1.03	-47.83
CCCCCC(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)C	REAL250004756071	0	47	-1.0	-48.52	359.88	5.82	-42.70
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCCC1	REAL250004756072	0	40	-1.0	-49.71	327.34	4.08	-45.63
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004756073	0	36	-1.0	-49.22	303.84	2.75	-46.47
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004756074	0	32	-1.0	-49.09	280.41	1.78	-47.31
CCOCCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCC1	REAL250004756075	0	43	-1.0	-51.36	344.21	2.94	-48.42
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004756076	0	42	-1.0	-49.79	321.71	4.02	-45.77
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756077	0	36	-1.0	-51.79	297.76	4.30	-47.49
CC(C)CS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004756078	0	34	-1.0	-48.58	284.64	-0.86	-49.44
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004756079	0	34	-1.0	-45.08	298.55	-0.03	-45.11
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756080	0	32	-1.0	-49.72	274.44	1.79	-47.93
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004756081	0	33	-1.0	-47.75	302.57	1.71	-46.04
CC1=CC(F)=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1F	REAL250004756082	0	33	-1.0	-52.54	294.42	3.75	-48.79
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004756083	0	36	-1.0	-50.86	317.92	-0.60	-51.46
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004756084	0	38	-1.0	-56.75	319.15	2.92	-53.83
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004756085	0	29	-1.0	-45.84	264.59	1.26	-44.58
CCCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCC1	REAL250004756086	0	39	-1.0	-52.04	310.17	3.67	-48.37
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756087	0	32	-1.0	-50.66	279.62	1.85	-48.81
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC=C1Cl	REAL250004756088	0	33	-1.0	-48.72	298.62	4.08	-44.64
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004756089	0	39	-1.0	-48.56	308.89	3.81	-44.75
CC(C)CS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004756090	0	37	-1.0	-51.24	300.87	3.79	-47.45
CC(C)CS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004756091	0	31	-1.0	-44.78	270.35	2.16	-42.62
CC(C)CS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004756092	0	37	-1.0	-47.44	319.92	1.38	-46.06
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004756093	0	32	-1.0	-51.70	280.97	1.78	-49.92
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004756093	1	32	-1.0	-53.79	281.58	1.39	-52.40
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004756094	0	37	-1.0	-46.45	305.28	3.49	-42.96
CCOC(CC(=O)[N-]S(=O)(=O)CC(C)C)C(C)C	REAL250004756095	0	42	-1.0	-50.93	334.04	3.26	-47.67
CC(C)CS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004756096	0	36	-1.0	-56.39	311.52	1.79	-54.60
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756097	0	33	-1.0	-54.36	288.63	2.38	-51.98
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756098	0	35	-1.0	-45.89	297.36	1.90	-43.99
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756099	0	37	-1.0	-47.97	306.62	4.23	-43.74
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004756100	0	33	-1.0	-51.71	300.06	4.35	-47.36
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004756101	0	34	-1.0	-52.51	306.04	4.22	-48.29
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004756102	0	30	-1.0	-45.47	286.34	3.56	-41.91
CCC1CCC(C(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004756103	0	37	-1.0	-54.02	303.80	2.62	-51.40
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCC1	REAL250004756104	0	39	-1.0	-49.44	301.22	4.28	-45.16
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCC1	REAL250004756105	0	42	-1.0	-51.09	321.89	4.31	-46.78
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1F	REAL250004756106	0	33	-1.0	-58.61	288.05	3.67	-54.94
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756107	0	35	-1.0	-54.95	293.04	2.39	-52.56
CC(C)CS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004756108	0	37	-1.0	-48.12	303.72	4.59	-43.53
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756109	0	37	-1.0	-49.06	319.88	2.60	-46.46
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=C1	REAL250004756110	0	32	-1.0	-55.88	280.47	1.73	-54.15
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004756111	0	33	-1.0	-51.52	288.24	2.52	-49.00
CC(C)CS(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004756112	0	30	-1.0	-48.19	289.01	2.34	-45.85
CCCC(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)C	REAL250004756113	0	41	-1.0	-48.04	318.26	4.47	-43.57
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC(C)=C1F	REAL250004756114	0	36	-1.0	-48.83	310.16	4.31	-44.52
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004756115	0	37	-1.0	-54.50	307.79	4.33	-50.17
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756116	0	33	-1.0	-48.82	295.95	4.11	-44.71
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756117	0	36	-1.0	-57.54	310.07	1.71	-55.83
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756118	0	33	-1.0	-56.93	288.21	0.79	-56.14
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=N1	REAL250004756119	0	36	-1.0	-47.52	312.15	0.64	-46.88
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C(C)C)CC1	REAL250004756120	0	45	-1.0	-49.38	343.62	4.85	-44.53
CC(C)CS(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004756121	0	37	-1.0	-56.83	313.44	2.18	-54.65
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756122	0	41	-1.0	-48.28	323.08	4.68	-43.60
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1Cl	REAL250004756123	0	33	-1.0	-53.79	294.44	4.03	-49.76
CC(C)CS(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004756124	0	42	-1.0	-47.34	313.35	4.00	-43.34
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004756125	0	36	-1.0	-61.93	311.50	4.31	-57.62
CC(C)CS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004756126	0	29	-1.0	-51.12	270.47	2.29	-48.83
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756127	0	36	-1.0	-46.98	297.59	0.99	-45.99
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004756128	0	40	-1.0	-48.02	312.97	1.88	-46.14
CC(C)CS(=O)(=O)[N-]C(=O)CN(C)CC1=CC=CC=C1	REAL250004756129	0	41	-1.0	-49.20	336.28	2.62	-46.58
C=CC(CC(=O)[N-]S(=O)(=O)CC(C)C)C1=CC=CC=C1	REAL250004756130	0	40	-1.0	-47.60	334.90	5.36	-42.24
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC(C)C)=C1F	REAL250004756131	0	33	-1.0	-61.41	297.54	3.51	-57.90
CC(C)CS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004756132	0	32	-1.0	-49.03	289.29	2.63	-46.40
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CC(C)C)CC1	REAL250004756133	0	36	-1.0	-48.59	310.49	3.23	-45.36
CSC(C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756134	0	33	-1.0	-50.07	286.12	2.37	-47.70
CCN(CC(=O)[N-]S(=O)(=O)CC(C)C)C1=CC=CC=C1	REAL250004756135	0	41	-1.0	-50.48	338.19	4.75	-45.73
CC1=CN2C(C(=O)[N-]S(=O)(=O)CC(C)C)=CN=C2C=C1	REAL250004756136	0	36	-1.0	-57.20	308.98	4.22	-52.98
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)F	REAL250004756137	0	33	-1.0	-58.15	297.45	1.47	-56.68
COCCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CC1	REAL250004756138	0	37	-1.0	-50.44	312.13	1.62	-48.82
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=N1	REAL250004756139	0	35	-1.0	-52.59	305.62	0.81	-51.78
CC(C)CS(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004756140	0	38	-1.0	-54.88	312.44	4.45	-50.43
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756141	0	33	-1.0	-46.53	285.61	3.67	-42.86
CCC(SC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756142	0	33	-1.0	-46.92	287.83	2.40	-44.52
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)S1	REAL250004756143	0	35	-1.0	-50.15	313.52	2.14	-48.01
CC(C)CS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004756144	0	37	-1.0	-52.49	302.75	2.61	-49.88
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004756145	0	31	-1.0	-47.78	284.25	-2.26	-50.04
CC1=C2NC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC2=CC=C1	REAL250004756146	0	37	-1.0	-51.56	317.68	3.36	-48.20
CCC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004756147	0	40	-1.0	-55.18	329.64	1.93	-53.25
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004756148	0	38	-1.0	-49.96	318.28	3.03	-46.93
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CC1	REAL250004756149	0	45	-1.0	-48.91	339.39	4.70	-44.21
CCC(C)OCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756150	0	36	-1.0	-51.59	301.18	2.35	-49.24
CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756151	0	33	-1.0	-46.89	295.94	4.12	-42.77
CC(C)CS(=O)(=O)[N-]C(=O)CCC(C)C1=CC=CC=C1	REAL250004756152	0	42	-1.0	-49.60	342.75	5.51	-44.09
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004756153	0	33	-1.0	-64.18	294.48	0.96	-63.22
CCOC(=O)NCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756154	0	40	-1.0	-48.54	340.55	0.03	-48.51
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCCC1(C)C	REAL250004756155	0	45	-1.0	-49.47	332.13	4.43	-45.04
CC(C)CS(=O)(=O)[N-]C(=O)CC1CSCCS1	REAL250004756156	0	35	-1.0	-49.22	307.97	3.41	-45.81
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004756157	0	37	-1.0	-53.82	306.64	2.28	-51.54
CC1=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=C(C)S1	REAL250004756158	0	32	-1.0	-55.08	287.89	1.27	-53.81
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)SC=N1	REAL250004756159	0	32	-1.0	-49.35	287.84	1.33	-48.02
CCCC1CC(C(=O)[N-]S(=O)(=O)CC(C)C)CCO1	REAL250004756160	0	43	-1.0	-48.82	336.16	2.94	-45.88
CC(C)CS(=O)(=O)[N-]C(=O)CCCC1=CSC=C1	REAL250004756161	0	36	-1.0	-48.76	318.45	4.08	-44.68
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756162	0	35	-1.0	-63.74	305.94	3.47	-60.27
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004756163	0	35	-1.0	-51.67	303.70	3.39	-48.28
CCC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004756164	0	38	-1.0	-53.49	326.23	4.27	-49.22
CC(=O)CCCCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756165	0	43	-1.0	-51.69	356.14	4.39	-47.30
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004756166	0	37	-1.0	-52.07	294.09	3.38	-48.69
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756167	0	36	-1.0	-51.38	308.23	2.84	-48.54
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004756168	0	32	-1.0	-65.26	290.84	2.04	-63.22
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004756169	0	36	-1.0	-50.19	308.13	3.24	-46.95
CO[C@@H](C(=O)[N-]S(=O)(=O)CC(C)C)C1=CC=CC=C1	REAL250004756170	0	37	-1.0	-53.63	317.72	3.62	-50.01
CC(C)CS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004756171	0	40	-1.0	-51.31	319.12	6.22	-45.09
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004756172	0	34	-1.0	-51.84	288.57	2.87	-48.97
CC(=O)N[C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756173	0	42	-1.0	-46.10	339.64	1.64	-44.46
CCC(C)CCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756174	0	44	-1.0	-47.67	347.36	4.85	-42.82
CC(C)CS(=O)(=O)[N-]C(=O)CN(C)C1CCSC1	REAL250004756175	0	39	-1.0	-46.94	320.08	1.31	-45.63
CC(C)CS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004756175	1	40	0.0	-41.36	320.48	3.50	-37.86
CC(C)CS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004756175	1	40	0.0	-40.39	321.87	3.51	-36.88
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756176	0	36	-1.0	-49.37	316.01	3.33	-46.04
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)CC(C)C)C(C)=C1	REAL250004756177	0	42	-1.0	-50.85	341.07	5.26	-45.59
COCCCOCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756178	0	37	-1.0	-52.32	315.31	0.68	-51.64
CCCCCC(CC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756179	0	44	-1.0	-49.28	346.16	4.90	-44.38
CC1=CC=C(CC(C)C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004756180	0	42	-1.0	-48.98	344.70	5.51	-43.47
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004756181	0	29	-1.0	-52.69	275.90	1.51	-51.18
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004756182	0	38	-1.0	-48.29	306.70	2.68	-45.61
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004756183	0	30	-1.0	-52.39	280.37	0.85	-51.54
C=CCCOCCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756184	0	43	-1.0	-47.63	358.39	3.53	-44.10
CC(C)CS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004756185	0	36	-1.0	-51.80	294.44	1.93	-49.87
CC(C)CS(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004756186	0	36	-1.0	-48.45	313.45	4.39	-44.06
COCCCC(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756187	0	39	-1.0	-48.03	319.40	1.71	-46.32
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CC2=C[NH+]=CN21	REAL250004756188	0	37	0.0	-61.92	313.46	5.02	-56.90
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CC2=CN=CN21	REAL250004756188	1	36	-1.0	-47.37	304.08	4.68	-42.69
CC(C)CS(=O)(=O)[N-]C(=O)CSC1=NN=NN1C	REAL250004756189	0	32	-1.0	-45.40	298.79	0.16	-45.24
CC(C)CS(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C21	REAL250004756190	0	39	-1.0	-51.37	323.61	3.04	-48.33
CC(C)CS(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004756191	0	38	-1.0	-50.50	316.38	3.82	-46.68
CSC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC=N1	REAL250004756192	0	33	-1.0	-50.39	301.85	2.37	-48.02
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1CC	REAL250004756193	0	42	-1.0	-54.55	340.09	5.54	-49.01
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC(C)C)=CC(C)=C1	REAL250004756194	0	42	-1.0	-49.11	349.79	5.70	-43.41
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756195	0	36	-1.0	-57.39	309.81	1.41	-55.98
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC(=O)N1	REAL250004756196	0	33	-1.0	-57.19	289.35	0.48	-56.71
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004756197	0	38	-1.0	-49.09	313.28	2.69	-46.40
CCCC(CCC)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756198	0	44	-1.0	-49.05	339.23	4.58	-44.47
CC(C)CS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004756199	0	32	-1.0	-48.22	286.69	2.52	-45.70
CCCC(=CC(=O)[N-]S(=O)(=O)CC(C)C)CCC	REAL250004756200	0	42	-1.0	-49.77	334.03	4.72	-45.05
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004756201	0	34	-1.0	-55.43	299.24	1.43	-54.00
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004756202	0	38	-1.0	-49.68	309.37	2.74	-46.94
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2N=S=NC2=C1	REAL250004756203	0	31	-1.0	-50.30	287.32	1.33	-48.97
CC(C)CS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004756204	0	35	-1.0	-47.54	296.44	3.26	-44.28
CSC(C)CCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756205	0	36	-1.0	-49.41	308.03	3.13	-46.28
COC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1C	REAL250004756206	0	40	-1.0	-52.19	336.69	3.88	-48.31
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(=O)N1	REAL250004756207	0	36	-1.0	-66.61	303.60	1.46	-65.15
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)=N1	REAL250004756208	0	34	-1.0	-45.42	291.41	1.53	-43.89
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004756209	0	32	-1.0	-50.59	280.28	-1.10	-51.69
CC(C)CS(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004756210	0	33	-1.0	-62.32	294.18	2.03	-60.29
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756211	0	39	-1.0	-50.33	319.66	4.60	-45.73
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC#N	REAL250004756212	0	37	-1.0	-47.30	322.15	4.45	-42.85
C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756213	0	37	-1.0	-63.16	321.30	2.98	-60.18
CC(C)CS(=O)(=O)[N-]C(=O)C(CC#N)C1=CC=CC=C1	REAL250004756214	0	37	-1.0	-48.74	320.68	4.76	-43.98
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756215	0	36	-1.0	-53.49	307.21	1.97	-51.52
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=NN1C(C)C	REAL250004756216	0	39	-1.0	-52.47	325.54	2.69	-49.78
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004756217	0	26	-1.0	-41.75	257.39	1.75	-40.00
CC1=CC(C=CC(=O)[N-]S(=O)(=O)CC(C)C)=CC(C)=C1	REAL250004756218	0	40	-1.0	-52.03	338.31	5.40	-46.63
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756219	0	37	-1.0	-59.32	316.45	0.84	-58.48
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004756220	0	35	-1.0	-48.30	301.80	2.59	-45.71
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004756221	0	35	-1.0	-52.71	298.95	3.28	-49.43
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004756222	0	35	-1.0	-52.89	304.31	3.36	-49.53
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756223	0	38	-1.0	-55.55	319.51	3.48	-52.07
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1F	REAL250004756224	0	34	-1.0	-60.96	297.04	2.35	-58.61
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004756225	0	42	-1.0	-50.50	321.71	4.01	-46.49
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004756226	0	33	-1.0	-49.84	295.44	1.35	-48.49
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CN=CC(F)=C1	REAL250004756227	0	35	-1.0	-45.48	308.23	2.66	-42.82
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004756228	0	30	-1.0	-46.63	285.77	3.55	-43.08
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004756229	0	33	-1.0	-53.16	290.46	4.38	-48.78
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004756229	1	34	0.0	-65.78	293.89	4.88	-60.90
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756230	0	34	-1.0	-45.21	295.62	-1.42	-46.63
CC(C)CS(=O)(=O)[N-]C(=O)CCCSC(C)(C)C	REAL250004756231	0	42	-1.0	-49.50	348.13	4.57	-44.93
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004756232	0	35	-1.0	-52.12	299.33	3.28	-48.84
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004756233	0	35	-1.0	-56.92	299.87	3.42	-53.50
CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1CCCC1	REAL250004756234	0	37	-1.0	-52.44	298.40	3.94	-48.50
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004756235	0	35	-1.0	-47.24	301.84	2.60	-44.64
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004756236	0	35	-1.0	-51.37	301.15	2.60	-48.77
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC2=N1	REAL250004756237	0	35	-1.0	-54.17	309.12	2.06	-52.11
C=C(C)C(CC(=O)[N-]S(=O)(=O)CC(C)C)OCC	REAL250004756238	0	40	-1.0	-50.42	333.81	3.34	-47.08
CC(C)CS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004756239	0	40	-1.0	-51.00	334.98	5.60	-45.40
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756240	0	41	-1.0	-47.12	311.05	3.66	-43.46
CC1=C(CCC(=O)[N-]S(=O)(=O)CC(C)C)C=NN1C	REAL250004756241	0	39	-1.0	-50.52	327.24	2.56	-47.96
COC1CCC(CC(=O)[N-]S(=O)(=O)CC(C)C)CC1	REAL250004756242	0	43	-1.0	-49.57	335.80	2.96	-46.61
CC(C)CS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004756243	0	37	-1.0	-49.49	299.97	1.48	-48.01
CC1=C(C=CC(=O)[N-]S(=O)(=O)CC(C)C)C=NN1C	REAL250004756244	0	37	-1.0	-54.95	317.32	2.35	-52.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004756245	0	35	-1.0	-56.77	306.57	3.48	-53.29
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004756246	0	37	-1.0	-52.42	321.54	3.87	-48.55
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004756247	0	30	-1.0	-48.44	270.61	1.59	-46.85
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004756248	0	37	-1.0	-51.80	312.64	2.79	-49.01
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004756249	0	32	-1.0	-56.66	284.61	1.76	-54.90
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004756249	1	32	-1.0	-44.15	283.61	1.97	-42.18
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004756250	0	31	-1.0	-46.40	278.09	-0.46	-46.86
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)S1	REAL250004756251	0	36	-1.0	-52.27	317.22	4.07	-48.20
CC(C)CS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CN=C1	REAL250004756252	0	37	-1.0	-49.00	322.20	2.43	-46.57
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004756253	0	37	-1.0	-57.59	310.56	1.46	-56.13
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=C1C	REAL250004756254	0	37	-1.0	-53.54	308.94	0.93	-52.61
CC(C)CS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004756255	0	35	-1.0	-52.39	292.05	1.18	-51.21
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=C1	REAL250004756256	0	33	-1.0	-57.18	297.67	4.33	-52.85
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004756257	0	39	-1.0	-49.20	328.46	5.01	-44.19
COC(=O)C1(C(=O)[N-]S(=O)(=O)CC(C)C)CC1	REAL250004756258	0	33	-1.0	-48.29	288.63	2.30	-45.99
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)OC(C2CC2)=N1	REAL250004756259	0	36	-1.0	-50.89	311.74	0.49	-50.40
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C2COCC2=C1	REAL250004756260	0	38	-1.0	-48.85	321.55	2.87	-45.98
CC(C)CS(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004756261	0	44	-1.0	-49.20	340.97	4.34	-44.86
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004756262	0	35	-1.0	-48.53	306.22	1.57	-46.96
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCOC(C)(C)C1	REAL250004756263	0	43	-1.0	-47.50	331.23	2.57	-44.93
CC(C)CS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CO1	REAL250004756264	0	34	-1.0	-48.24	304.15	-0.62	-48.86
CC(C)CS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004756265	0	36	-1.0	-48.04	292.05	-1.47	-49.51
CCC(C(=O)[N-]S(=O)(=O)CC(C)C)[NH+](CC)CC	REAL250004756266	0	44	0.0	-35.05	326.51	3.61	-31.44
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004756267	0	31	-1.0	-55.33	284.08	-2.27	-57.60
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004756268	0	38	-1.0	-55.87	320.65	4.00	-51.87
CCC1CC(CC(=O)[N-]S(=O)(=O)CC(C)C)CCO1	REAL250004756269	0	43	-1.0	-47.11	338.44	3.01	-44.10
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004756270	0	33	-1.0	-58.92	290.26	2.15	-56.77
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004756271	0	42	-1.0	-46.54	303.12	4.42	-42.12
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004756272	0	30	-1.0	-48.22	284.94	0.29	-47.93
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756273	0	29	-1.0	-45.24	265.29	1.11	-44.13
COC(=O)C1=NOC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756274	0	32	-1.0	-43.25	297.09	0.92	-42.33
CCC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=NN1C	REAL250004756275	0	36	-1.0	-59.86	308.41	1.87	-57.99
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004756276	0	33	-1.0	-53.81	294.36	0.48	-53.33
CC(C)CS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004756277	0	36	-1.0	-48.44	292.24	-1.73	-50.17
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004756278	0	33	-1.0	-52.70	294.79	1.47	-51.23
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004756279	0	37	-1.0	-52.14	293.79	1.23	-50.91
C#CCCCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756280	0	37	-1.0	-49.50	317.33	4.21	-45.29
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004756281	0	42	-1.0	-50.18	322.38	4.10	-46.08
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004756282	0	39	-1.0	-49.88	309.80	3.61	-46.27
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=N1	REAL250004756283	0	36	-1.0	-51.32	310.62	2.31	-49.01
COC(C)CCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756284	0	36	-1.0	-49.34	300.28	1.19	-48.15
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004756285	0	36	-1.0	-51.31	305.18	3.48	-47.83
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004756286	0	36	-1.0	-50.06	302.50	4.09	-45.97
CC(C)CS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004756287	0	36	-1.0	-50.08	302.47	4.09	-45.99
CCC1CC(C(=O)[N-]S(=O)(=O)CC(C)C)CCO1	REAL250004756288	0	40	-1.0	-49.38	320.75	2.31	-47.07
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=N1	REAL250004756289	0	39	-1.0	-51.13	325.98	3.12	-48.01
CC(C)CS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004756290	0	39	-1.0	-49.81	322.86	2.13	-47.68
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004756291	0	34	-1.0	-50.53	289.90	0.95	-49.58
C=CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCC1	REAL250004756292	0	37	-1.0	-49.78	301.05	4.12	-45.66
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004756293	0	35	-1.0	-57.79	300.22	-0.30	-58.09
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004756294	0	37	-1.0	-49.79	307.91	4.63	-45.16
COC1(CC(=O)[N-]S(=O)(=O)CC(C)C)CCC1	REAL250004756295	0	37	-1.0	-51.60	298.77	1.56	-50.04
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004756296	0	37	-1.0	-46.63	295.60	1.41	-45.22
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756297	0	40	-1.0	-58.21	321.72	2.79	-55.42
CC1=CSC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1Cl	REAL250004756298	0	30	-1.0	-51.49	287.94	3.01	-48.48
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004756299	0	40	-1.0	-52.72	328.91	5.58	-47.14
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004756300	0	35	-1.0	-51.37	301.15	2.60	-48.77
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004756301	0	27	-1.0	-48.26	271.25	2.43	-45.83
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004756302	0	34	-1.0	-48.88	296.13	2.39	-46.49
CC1=CN2C=CN=C(C(=O)[N-]S(=O)(=O)CC(C)C)C2=N1	REAL250004756303	0	35	-1.0	-67.61	307.53	2.40	-65.21
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004756304	0	39	-1.0	-50.16	301.09	3.43	-46.73
CC(C)CS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004756305	0	27	-1.0	-49.01	271.39	2.47	-46.54
CC(C)CS(=O)(=O)[N-]C(=O)CCCCC1=NNN=C1	REAL250004756306	0	38	-1.0	-49.62	323.76	1.00	-48.62
CC(C)CS(=O)(=O)[N-]C(=O)CCCCC1=CNN=N1	REAL250004756306	1	38	-1.0	-53.93	323.85	1.07	-52.86
COC1CCC(C(=O)[N-]S(=O)(=O)CC(C)C)CC1	REAL250004756307	0	40	-1.0	-53.05	313.66	1.93	-51.12
CCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756308	0	47	-1.0	-50.50	360.65	5.08	-45.42
CCN1C=C(CC(=O)[N-]S(=O)(=O)CC(C)C)C=N1	REAL250004756309	0	36	-1.0	-51.69	309.92	2.22	-49.47
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004756310	0	36	-1.0	-51.92	307.76	2.06	-49.86
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC(C(N)=O)C1	REAL250004756311	0	40	-1.0	-50.80	316.94	-0.41	-51.21
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756312	0	39	-1.0	-50.17	321.31	4.72	-45.45
CC(=O)[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(C)C)C1(C)C	REAL250004756313	0	41	-1.0	-57.63	318.65	3.84	-53.79
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756314	0	37	-1.0	-59.23	311.91	4.05	-55.18
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004756315	0	32	-1.0	-53.02	280.62	1.97	-51.05
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004756316	0	33	-1.0	-54.36	299.09	3.33	-51.03
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004756317	0	34	-1.0	-49.24	292.38	0.31	-48.93
COCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756318	0	37	-1.0	-47.74	317.60	1.04	-46.70
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756319	0	40	-1.0	-51.88	322.27	2.12	-49.76
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(C)C)CC1	REAL250004756320	0	42	-1.0	-49.45	326.80	4.39	-45.06
CC(C)CS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004756321	0	39	-1.0	-49.89	304.45	3.60	-46.29
COCCN1C=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004756322	0	37	-1.0	-57.59	322.03	0.55	-57.04
COC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=NN1C	REAL250004756323	0	34	-1.0	-56.98	290.78	-1.01	-57.99
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756324	0	33	-1.0	-48.56	283.94	1.99	-46.57
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004756325	0	32	-1.0	-42.61	292.62	2.83	-39.78
CC(C)CS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004756326	0	37	-1.0	-52.79	294.16	3.78	-49.01
CC(C)CS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004756327	0	32	-1.0	-47.08	281.77	0.32	-46.76
COC(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)C	REAL250004756328	0	36	-1.0	-49.93	294.87	2.53	-47.40
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NN1C	REAL250004756329	0	36	-1.0	-52.78	307.14	3.38	-49.40
CC(C)CS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004756330	0	34	-1.0	-55.84	287.56	0.54	-55.30
COC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCCC1	REAL250004756331	0	40	-1.0	-49.58	312.12	2.16	-47.42
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004756332	0	39	-1.0	-50.63	304.26	3.45	-47.18
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756333	0	40	-1.0	-53.56	314.17	2.98	-50.58
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004756334	0	32	-1.0	-53.24	285.06	0.82	-52.42
CCOC1CC(CC(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004756335	0	40	-1.0	-52.57	328.70	2.59	-49.98
CC(C)CS(=O)(=O)[N-]C(=O)C1=NNC2=C1CCCCC2	REAL250004756336	0	40	-1.0	-58.71	318.54	2.11	-56.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2CCCCCC2=NN1	REAL250004756336	1	40	-1.0	-49.24	318.57	2.10	-47.14
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756337	0	45	0.0	-39.13	334.19	4.04	-35.09
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756337	1	45	0.0	-38.48	342.42	4.28	-34.20
CCCN1CCCCC1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756337	1	44	-1.0	-52.16	339.62	2.08	-50.08
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004756338	0	34	-1.0	-45.09	285.98	-1.37	-46.46
C=CCC(C(=O)[N-]S(=O)(=O)CC(C)C)C1=CC=CC=C1	REAL250004756339	0	40	-1.0	-49.49	332.00	5.90	-43.59
COC1=NC=C(C=CC(=O)[N-]S(=O)(=O)CC(C)C)C=N1	REAL250004756340	0	36	-1.0	-49.30	317.41	-1.20	-50.50
COCC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756341	0	40	-1.0	-50.09	340.64	3.29	-46.80
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004756342	0	36	-1.0	-46.88	307.23	1.91	-44.97
CC(C)CS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004756343	0	33	-1.0	-48.39	275.54	2.49	-45.90
CCC1=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=CO1	REAL250004756344	0	32	-1.0	-53.24	283.92	-1.10	-54.34
CCOC1=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=CO1	REAL250004756345	0	33	-1.0	-51.40	295.23	-2.68	-54.08
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCCS1(=O)=O	REAL250004756346	0	36	-1.0	-64.16	307.28	-0.80	-64.96
CC(C)CS(=O)(=O)[N-]C(=O)[C@H](C)OCC1=CC=CC=C1	REAL250004756347	0	40	-1.0	-53.50	340.27	4.55	-48.95
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004756348	0	37	-1.0	-55.08	317.84	2.13	-52.95
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC(Cl)=N1	REAL250004756349	0	32	-1.0	-45.80	296.84	2.24	-43.56
CC(C)CS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004756350	0	37	-1.0	-50.45	297.71	3.71	-46.74
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004756351	0	31	-1.0	-58.39	286.44	3.23	-55.16
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756352	0	47	0.0	-38.89	364.88	5.03	-33.86
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756352	1	47	0.0	-38.90	364.87	5.03	-33.87
CCCCCCN(C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756352	1	46	-1.0	-47.85	363.15	2.77	-45.08
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756353	0	40	-1.0	-60.52	324.91	2.96	-57.56
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004756354	0	39	-1.0	-49.11	303.15	3.60	-45.51
CC(C)CS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=N1	REAL250004756355	0	37	-1.0	-52.84	323.68	2.56	-50.28
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004756356	0	36	-1.0	-50.11	302.49	4.09	-46.02
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=N1	REAL250004756357	0	35	-1.0	-48.58	307.87	-1.37	-49.95
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004756358	0	30	-1.0	-47.65	287.95	3.13	-44.52
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756359	0	35	-1.0	-57.21	302.14	2.36	-54.85
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004756360	0	39	-1.0	-56.68	321.77	3.56	-53.12
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004756361	0	33	-1.0	-51.34	275.61	2.56	-48.78
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756362	0	34	-1.0	-49.21	297.63	3.83	-45.38
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004756363	0	36	-1.0	-47.79	298.85	3.24	-44.55
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1C#N	REAL250004756364	0	34	-1.0	-51.25	303.16	3.87	-47.38
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004756365	0	34	-1.0	-61.87	301.18	0.79	-61.08
CCOCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CC1	REAL250004756366	0	37	-1.0	-53.39	308.49	2.79	-50.60
CC(C)CS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004756367	0	37	-1.0	-54.03	297.11	2.75	-51.28
CC(C)CS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004756368	0	31	-1.0	-50.86	285.31	2.33	-48.53
CCC1CCCCC1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756369	0	42	-1.0	-48.56	315.72	4.09	-44.47
CC(C)CS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004756370	0	37	-1.0	-51.98	311.88	4.84	-47.14
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756371	0	41	-1.0	-50.77	317.65	3.52	-47.25
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004756372	0	39	-1.0	-46.93	311.51	3.61	-43.32
CC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004756373	0	43	0.0	-55.92	335.93	4.35	-51.57
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004756374	0	30	-1.0	-48.89	268.70	2.26	-46.63
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004756375	0	30	-1.0	-45.53	292.84	3.30	-42.23
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(C2CC2)=N1	REAL250004756376	0	38	-1.0	-47.35	322.17	3.20	-44.15
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756377	0	33	-1.0	-49.33	293.08	4.03	-45.30
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004756378	0	37	-1.0	-49.70	291.34	1.38	-48.32
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756379	0	36	-1.0	-51.01	287.62	1.65	-49.36
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004756380	0	32	-1.0	-56.00	290.01	1.27	-54.73
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC2=NN(C)C=C21	REAL250004756381	0	40	-1.0	-51.66	325.52	3.21	-48.45
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C(C#N)O1	REAL250004756382	0	31	-1.0	-43.45	284.63	2.18	-41.27
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004756383	0	36	-1.0	-45.78	301.94	3.38	-42.40
CC(C)CS(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004756384	0	43	-1.0	-48.33	340.39	2.93	-45.40
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004756385	0	40	-1.0	-54.55	328.92	5.56	-48.99
COC(C(=O)[N-]S(=O)(=O)CC(C)C)C1=CN(C)N=C1	REAL250004756386	0	37	-1.0	-55.50	321.43	1.36	-54.14
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756387	0	36	-1.0	-52.98	290.44	1.59	-51.39
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC=C1C	REAL250004756388	0	38	-1.0	-48.92	321.82	4.15	-44.77
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004756389	0	33	-1.0	-48.79	293.90	2.55	-46.24
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004756390	0	33	-1.0	-46.22	282.43	2.63	-43.59
CC1=NC(CC(=O)[N-]S(=O)(=O)CC(C)C)=C(C)S1	REAL250004756391	0	35	-1.0	-52.97	311.82	1.97	-51.00
CC1=CSC(CCC(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004756392	0	35	-1.0	-48.89	313.55	2.08	-46.81
CC(C)CS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004756393	0	41	0.0	-40.75	305.75	2.83	-37.92
CC(C)CS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004756393	1	40	-1.0	-46.67	307.44	0.85	-45.82
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004756394	0	34	-1.0	-47.17	299.41	1.59	-45.58
CC(C)CS(=O)(=O)[N-]C(=O)C(C1=CC=CN=C1)C(C)C	REAL250004756395	0	41	-1.0	-50.86	332.00	4.07	-46.79
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CO1	REAL250004756396	0	33	-1.0	-52.26	285.42	2.42	-49.84
CC(C)CS(=O)(=O)[N-]C(=O)C1C(C)C1C1=CC=CC=C1	REAL250004756397	0	40	-1.0	-51.61	329.40	5.39	-46.22
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F	REAL250004756398	0	35	-1.0	-40.58	293.70	2.63	-37.95
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004756399	0	33	-1.0	-60.81	300.26	1.82	-58.99
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004756400	0	36	-1.0	-53.05	310.45	0.22	-52.83
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004756401	0	37	-1.0	-49.92	296.40	1.44	-48.48
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004756402	0	34	-1.0	-49.79	295.95	0.73	-49.06
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=C2	REAL250004756403	0	40	-1.0	-48.38	327.64	2.94	-45.44
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004756404	0	37	-1.0	-48.98	319.90	5.00	-43.98
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CN1C	REAL250004756405	0	34	-1.0	-58.31	287.56	2.94	-55.37
CC1=NC2=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC=C2O1	REAL250004756406	0	35	-1.0	-55.01	306.78	0.65	-54.36
CC1=NC2=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CC=C2O1	REAL250004756407	0	35	-1.0	-64.90	306.38	0.85	-64.05
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CCOCC1	REAL250004756408	0	43	-1.0	-50.41	324.59	2.20	-48.21
CC(C)CS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004756409	0	37	-1.0	-49.00	295.40	1.23	-47.77
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004756410	0	43	-1.0	-50.96	322.10	4.51	-46.45
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=NS1	REAL250004756411	0	29	-1.0	-53.72	270.13	1.14	-52.58
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004756412	0	36	-1.0	-53.11	305.41	3.05	-50.06
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756413	0	35	-1.0	-50.56	301.10	2.61	-47.95
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004756414	0	29	-1.0	-44.85	275.03	1.62	-43.23
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004756415	0	38	-1.0	-55.29	314.28	3.36	-51.93
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004756416	0	33	-1.0	-53.66	293.90	-0.28	-53.94
CSC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCC1	REAL250004756417	0	34	-1.0	-48.41	294.05	3.00	-45.41
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004756418	0	32	-1.0	-47.13	291.58	1.56	-45.57
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004756419	0	36	-1.0	-48.84	310.36	3.68	-45.16
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004756420	0	36	-1.0	-59.04	311.20	2.85	-56.19
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CN21	REAL250004756421	0	37	-1.0	-44.90	310.15	3.40	-41.50
CC(C)CS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004756422	0	33	-1.0	-48.56	294.10	0.94	-47.62
CC(C)CS(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004756423	0	42	-1.0	-47.44	333.86	4.57	-42.87
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004756424	0	38	-1.0	-45.58	312.39	2.88	-42.70
COC1CCCC(CC(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004756425	0	43	-1.0	-52.34	335.78	2.96	-49.38
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004756426	0	34	-1.0	-48.92	297.25	4.19	-44.73
CC(C)CS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004756427	0	35	-1.0	-50.27	290.88	0.92	-49.35
CC(C)CS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004756428	0	32	-1.0	-51.00	272.69	0.02	-50.98
CC(C)CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756429	0	42	-1.0	-52.68	336.76	5.51	-47.17
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC=N1	REAL250004756430	0	32	-1.0	-49.56	279.96	1.82	-47.74
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004756431	0	32	-1.0	-45.26	275.61	1.97	-43.29
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004756432	0	38	-1.0	-53.47	322.74	1.13	-52.34
CC(C)CS(=O)(=O)[N-]C(=O)COC1CCC(C)CC1	REAL250004756433	0	43	-1.0	-53.07	340.80	4.16	-48.91
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004756434	0	31	-1.0	-50.75	285.96	0.77	-49.98
COC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCC1	REAL250004756435	0	37	-1.0	-49.67	295.18	1.40	-48.27
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004756436	0	35	-1.0	-57.20	304.26	3.80	-53.40
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756437	0	36	-1.0	-62.15	307.99	2.12	-60.03
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756438	0	39	-1.0	-49.99	312.68	3.20	-46.79
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004756439	0	37	-1.0	-51.93	320.12	0.35	-51.58
CC(C)CS(=O)(=O)[N-]C(=O)CCC(=O)OC(C)(C)C	REAL250004756440	0	41	-1.0	-46.40	335.94	3.40	-43.00
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004756441	0	32	-1.0	-48.43	286.07	-2.30	-50.73
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004756442	0	27	-1.0	-50.97	260.61	1.44	-49.53
CSC1(C(=O)[N-]S(=O)(=O)CC(C)C)CC1	REAL250004756443	0	31	-1.0	-48.53	280.57	2.44	-46.09
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(Cl)=C1	REAL250004756444	0	33	-1.0	-52.90	297.12	4.12	-48.78
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(C)C)N=C1	REAL250004756445	0	36	-1.0	-54.63	308.61	1.21	-53.42
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004756446	0	42	0.0	-67.33	341.59	4.89	-62.44
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004756447	0	33	-1.0	-46.90	294.95	0.50	-46.40
CCOC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCC1	REAL250004756448	0	40	-1.0	-49.80	316.89	2.38	-47.42
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004756449	0	34	-1.0	-58.55	301.68	-1.52	-60.07
CC[C@H](C)[C@H](NC(C)=O)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756450	0	42	-1.0	-59.29	332.28	2.56	-56.73
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004756451	0	34	-1.0	-55.86	291.01	2.81	-53.05
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004756452	0	35	-1.0	-54.63	297.54	0.91	-53.72
CCC1OCCC1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756453	0	37	-1.0	-49.45	297.10	1.35	-48.10
CC1=CN=C(COCC(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004756454	0	36	-1.0	-56.84	317.46	-0.62	-57.46
COCC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004756455	0	33	-1.0	-50.61	304.95	-0.20	-50.81
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004756456	0	34	-1.0	-49.22	285.12	0.56	-48.66
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=C(C(C)C)O1	REAL250004756457	0	38	-1.0	-53.60	324.31	0.32	-53.28
CC(C)CS(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004756458	0	44	-1.0	-47.84	345.29	4.60	-43.24
CC(C)CS(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004756459	0	42	-1.0	-49.95	336.89	2.52	-47.43
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CS1	REAL250004756460	0	30	-1.0	-53.19	276.22	2.66	-50.53
CC1=COC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1C	REAL250004756461	0	33	-1.0	-53.18	284.84	2.20	-50.98
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004756462	0	37	-1.0	-51.45	313.48	4.93	-46.52
CC(C)CS(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004756463	0	43	-1.0	-49.91	336.35	5.52	-44.39
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004756464	0	27	-1.0	-51.04	268.09	2.40	-48.64
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C(C(C)C)O1	REAL250004756465	0	39	-1.0	-51.88	328.11	3.89	-47.99
CC(C)CS(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004756466	0	36	-1.0	-52.93	313.49	3.93	-49.00
CC(C)CS(=O)(=O)[N-]C(=O)COCC1=CC=NN1C	REAL250004756467	0	37	-1.0	-54.44	320.89	1.53	-52.91
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCC1	REAL250004756468	0	37	-1.0	-52.94	302.09	2.00	-50.94
CC1=NC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756469	0	32	-1.0	-44.82	291.31	2.21	-42.61
CCCC1=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=CO1	REAL250004756470	0	35	-1.0	-52.68	305.41	-0.33	-53.01
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004756471	0	36	-1.0	-52.78	315.53	0.45	-52.33
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004756472	0	34	0.0	-57.99	293.63	4.88	-53.11
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004756472	1	33	-1.0	-48.12	290.21	4.37	-43.75
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756473	0	33	-1.0	-54.14	289.79	2.33	-51.81
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004756474	0	34	-1.0	-50.52	294.36	1.49	-49.03
COC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCOCC1	REAL250004756475	0	38	-1.0	-45.82	297.82	-0.50	-46.32
COCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)SC=N1	REAL250004756476	0	33	-1.0	-51.94	300.01	-0.34	-52.28
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004756477	0	38	-1.0	-54.69	318.31	5.37	-49.32
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004756478	0	36	-1.0	-54.28	304.41	2.86	-51.42
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756479	0	36	-1.0	-46.93	305.77	2.83	-44.10
COCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756480	0	37	-1.0	-56.36	319.39	0.28	-56.08
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004756481	0	30	-1.0	-52.91	283.05	1.00	-51.91
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2S1	REAL250004756482	0	32	-1.0	-49.24	296.15	2.55	-46.69
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1(C)CCOCC1	REAL250004756483	0	41	-1.0	-51.44	323.20	2.25	-49.19
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004756484	0	37	-1.0	-54.48	305.15	3.30	-51.18
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=NC=C1C(N)=O	REAL250004756485	0	36	-1.0	-53.93	310.02	-1.46	-55.39
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004756486	0	37	-1.0	-49.00	295.93	3.37	-45.63
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(C)C2	REAL250004756487	0	38	-1.0	-62.57	319.07	4.43	-58.14
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(C(C)C)=N1	REAL250004756488	0	41	-1.0	-51.61	339.19	3.62	-47.99
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004756489	0	36	-1.0	-52.90	315.47	1.61	-51.29
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2S1	REAL250004756490	0	32	-1.0	-53.39	296.16	2.43	-50.96
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004756491	0	35	-1.0	-52.48	304.19	3.47	-49.01
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C2=C1CCC2	REAL250004756492	0	40	-1.0	-56.18	326.04	5.46	-50.72
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CS1	REAL250004756493	0	30	-1.0	-51.47	272.50	2.59	-48.88
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=NN1C(C)C	REAL250004756494	0	39	-1.0	-60.82	328.58	2.67	-58.15
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004756495	0	35	-1.0	-49.63	303.83	0.53	-49.10
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756496	0	35	-1.0	-42.38	296.05	3.47	-38.91
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004756497	0	37	-1.0	-48.60	297.17	3.87	-44.73
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756498	0	36	-1.0	-52.76	312.40	4.27	-48.49
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756499	0	38	-1.0	-48.18	323.27	3.23	-44.95
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004756500	0	34	-1.0	-46.15	296.60	2.38	-43.77
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)OC(C(C)C)=N1	REAL250004756501	0	38	-1.0	-50.34	322.58	0.27	-50.07
CC(C)CC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756502	0	47	-1.0	-50.74	350.17	4.56	-46.18
CC(C)CS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004756503	0	38	-1.0	-56.73	322.87	3.64	-53.09
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004756504	0	39	-1.0	-50.78	304.62	3.48	-47.30
CC(C)CS(=O)(=O)[N-]C(=O)C1CC12CCSCC2	REAL250004756505	0	38	-1.0	-49.24	315.29	4.00	-45.24
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=CS1	REAL250004756506	0	35	-1.0	-50.07	307.65	1.95	-48.12
CC1=NC2=CC=NN2C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756507	0	35	-1.0	-46.94	301.66	3.18	-43.76
CC(C)CS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004756508	0	27	-1.0	-47.06	261.78	1.42	-45.64
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)CC(C)C)N=N1	REAL250004756509	0	34	-1.0	-51.93	306.17	0.08	-51.85
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756510	0	39	-1.0	-50.55	317.77	4.11	-46.44
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004756511	0	37	-1.0	-52.32	309.28	0.05	-52.27
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004756512	0	42	-1.0	-50.21	318.75	3.99	-46.22
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756513	0	35	-1.0	-46.73	294.54	1.22	-45.51
COC1COCCC1CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756514	0	41	-1.0	-48.32	328.13	0.49	-47.83
CCCC1CCCC1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756515	0	42	-1.0	-51.33	331.04	4.56	-46.77
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004756516	0	30	-1.0	-49.35	281.34	1.01	-48.34
CC(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004756517	0	37	-1.0	-49.51	308.94	2.63	-46.88
CC(C)CS(=O)(=O)[N-]C(=O)CCCC(=O)C(C)(C)C	REAL250004756518	0	43	-1.0	-56.40	349.13	3.88	-52.52
CC(C)CS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004756519	0	28	-1.0	-48.37	274.99	2.39	-45.98
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004756520	0	40	-1.0	-54.98	320.10	5.41	-49.57
COC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756521	0	40	-1.0	-50.73	339.49	4.39	-46.34
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)CCC2	REAL250004756522	0	36	-1.0	-69.87	307.85	3.89	-65.98
CCC1CCCC1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756523	0	39	-1.0	-50.73	304.84	3.61	-47.12
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004756524	0	35	-1.0	-49.55	295.27	1.27	-48.28
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004756525	0	34	-1.0	-62.07	290.89	1.49	-60.58
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004756526	0	39	-1.0	-50.63	302.39	3.82	-46.81
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C(C#N)N1	REAL250004756527	0	32	-1.0	-48.40	288.68	1.59	-46.81
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004756528	0	34	-1.0	-55.53	291.32	1.48	-54.05
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004756529	0	35	-1.0	-55.63	289.03	2.37	-53.26
CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)CC(C)C)C(C)(C)C	REAL250004756530	0	42	-1.0	-45.94	330.17	1.61	-44.33
CC(C)CS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004756531	0	31	-1.0	-49.47	280.67	2.72	-46.75
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004756532	0	33	-1.0	-46.18	287.05	2.95	-43.23
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004756533	0	36	-1.0	-53.43	309.79	2.06	-51.37
CC1=C(CC(=O)[N-]S(=O)(=O)CC(C)C)C=NN1C	REAL250004756534	0	36	-1.0	-52.04	306.89	1.80	-50.24
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756535	0	33	-1.0	-47.78	295.91	2.10	-45.68
CC1=CC(C=CC(=O)[N-]S(=O)(=O)CC(C)C)=CC=C1F	REAL250004756536	0	37	-1.0	-48.86	322.18	4.78	-44.08
COC1CCCC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004756537	0	40	-1.0	-48.74	313.66	1.93	-46.81
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004756538	0	32	-1.0	-51.27	283.75	-0.14	-51.41
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756539	0	35	-1.0	-55.77	301.22	-2.45	-58.22
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(C2CC2)=NO1	REAL250004756540	0	36	-1.0	-49.60	315.82	3.34	-46.26
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004756541	0	33	-1.0	-58.52	295.15	0.38	-58.14
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004756542	0	38	-1.0	-62.50	321.81	3.11	-59.39
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004756543	0	32	-1.0	-53.98	273.67	2.00	-51.98
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756544	0	32	-1.0	-44.87	278.97	0.59	-44.28
CC1=NC(C(C)C)=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756545	0	41	-1.0	-49.72	334.58	3.61	-46.11
CC1=NC(C2CC2)=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756546	0	39	-1.0	-49.77	324.22	3.82	-45.95
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004756547	0	36	-1.0	-61.93	311.50	4.31	-57.62
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004756548	0	35	-1.0	-51.65	302.35	0.41	-51.24
CC(C)CS(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004756549	0	35	-1.0	-52.96	305.76	2.36	-50.60
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CS1	REAL250004756550	0	32	-1.0	-58.77	297.01	2.44	-56.33
CC(C)CS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004756551	0	34	-1.0	-49.31	287.01	3.22	-46.09
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004756552	0	40	-1.0	-50.48	303.89	3.93	-46.55
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=NN2C=C1	REAL250004756553	0	36	-1.0	-60.17	311.36	3.30	-56.87
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CN1C(C)C	REAL250004756554	0	40	-1.0	-57.70	328.46	4.36	-53.34
CC(C)CS(=O)(=O)[N-]C(=O)C(F)=CC1CCCCC1	REAL250004756555	0	40	-1.0	-47.46	327.53	4.52	-42.94
CC1=CSC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756556	0	30	-1.0	-51.90	276.01	2.58	-49.32
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004756557	0	36	-1.0	-53.09	312.21	1.86	-51.23
CCCC(OC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756558	0	36	-1.0	-50.19	301.15	2.17	-48.02
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004756559	0	29	-1.0	-55.24	271.58	1.56	-53.68
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004756560	0	33	-1.0	-55.63	290.22	-0.25	-55.88
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004756561	0	27	-1.0	-55.89	259.48	1.97	-53.92
COCC(C)C(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756562	0	39	-1.0	-49.17	312.85	1.50	-47.67
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004756563	0	35	-1.0	-59.75	299.23	0.21	-59.54
COC(C)(C(=O)[N-]S(=O)(=O)CC(C)C)C1CC1	REAL250004756564	0	37	-1.0	-47.97	294.76	1.41	-46.56
COC1CCCCC1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756565	0	40	-1.0	-51.92	318.78	3.06	-48.86
CC1=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=C(C)O1	REAL250004756566	0	32	-1.0	-53.87	280.42	-1.08	-54.95
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004756567	0	30	-1.0	-48.58	282.13	3.52	-45.06
CC(C)CS(=O)(=O)[N-]C(=O)CCN1N=CN(C)C1=O	REAL250004756568	0	36	-1.0	-58.47	315.20	2.53	-55.94
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004756569	0	34	-1.0	-53.23	296.94	1.57	-51.66
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004756570	0	32	-1.0	-49.90	287.48	1.53	-48.37
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004756571	0	32	-1.0	-47.19	291.73	1.60	-45.59
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004756572	0	35	-1.0	-52.88	302.91	0.57	-52.31
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004756573	0	39	-1.0	-46.13	302.46	3.63	-42.50
CC(C)CS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004756574	0	37	-1.0	-57.08	306.06	1.90	-55.18
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004756575	0	35	-1.0	-50.23	301.77	-0.33	-50.56
CC(C)CS(=O)(=O)[N-]C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004756576	0	31	-1.0	-51.84	290.73	1.78	-50.06
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004756577	0	33	-1.0	-51.74	289.87	-0.19	-51.93
CC(C)CS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004756578	0	36	-1.0	-48.66	292.47	3.08	-45.58
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004756579	0	30	-1.0	-52.68	280.00	1.39	-51.29
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004756580	0	36	-1.0	-47.96	319.08	4.26	-43.70
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004756581	0	37	-1.0	-53.47	303.29	0.19	-53.28
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004756582	0	34	-1.0	-46.64	287.53	2.86	-43.78
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004756583	0	32	-1.0	-56.90	281.86	-1.41	-58.31
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756584	0	35	-1.0	-52.58	310.74	4.64	-47.94
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCOCC1	REAL250004756585	0	41	-1.0	-50.09	323.24	0.64	-49.45
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004756586	0	38	-1.0	-54.67	319.43	2.96	-51.71
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004756587	0	38	-1.0	-61.92	321.56	5.05	-56.87
CCOC(=O)C(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756588	0	41	-1.0	-44.35	334.29	3.31	-41.04
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C(C)C)SC=N1	REAL250004756589	0	35	-1.0	-55.31	306.72	1.91	-53.40
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004756590	0	33	-1.0	-62.54	296.10	1.15	-61.39
CC(C)CS(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004756591	0	39	-1.0	-49.15	323.33	4.84	-44.31
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756592	0	32	-1.0	-47.29	291.02	1.71	-45.58
CC(C)CS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004756593	0	33	-1.0	-48.85	291.42	2.48	-46.37
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004756594	0	33	-1.0	-49.60	295.71	1.69	-47.91
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)N1	REAL250004756595	0	34	-1.0	-47.19	306.75	1.13	-46.06
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004756596	0	35	-1.0	-64.43	306.29	3.59	-60.84
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004756597	0	37	-1.0	-55.16	317.25	2.82	-52.34
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004756598	0	38	-1.0	-49.67	323.26	0.44	-49.23
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(C)C)C=N1	REAL250004756599	0	35	-1.0	-49.79	302.02	2.39	-47.40
CC(C)CS(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)C2	REAL250004756600	0	34	-1.0	-45.42	303.69	3.47	-41.95
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756601	0	39	-1.0	-51.76	313.89	1.35	-50.41
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756602	0	36	-1.0	-56.81	308.94	1.09	-55.72
CCCC(C(=O)[N-]S(=O)(=O)CC(C)C)C1=CC=CC=N1	REAL250004756603	0	41	-1.0	-49.60	336.04	3.80	-45.80
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)CC2	REAL250004756604	0	40	-1.0	-47.10	314.31	3.98	-43.12
CC(C)CS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004756605	0	31	-1.0	-46.63	265.79	-0.11	-46.74
CC(C)CS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004756606	0	33	-1.0	-48.23	285.05	2.70	-45.53
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CN1C	REAL250004756607	0	37	-1.0	-58.99	309.05	3.66	-55.33
CC(C)CS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004756608	0	30	-1.0	-50.99	282.86	1.52	-49.47
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL250004756609	0	40	-1.0	-46.38	335.04	2.94	-43.44
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004756610	0	36	-1.0	-47.27	298.06	3.18	-44.09
CC(C)CS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004756611	0	39	-1.0	-47.69	303.27	3.61	-44.08
CC(C)CS(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004756612	0	36	-1.0	-52.43	314.92	2.09	-50.34
CC(C)CS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004756613	0	36	-1.0	-53.15	310.91	3.43	-49.72
CC(C)CS(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004756614	0	33	-1.0	-47.41	290.92	2.86	-44.55
CCOC1CC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004756615	0	37	-1.0	-52.24	307.58	1.81	-50.43
CC(C)CS(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004756616	0	36	-1.0	-53.40	314.89	2.06	-51.34
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004756617	0	37	-1.0	-56.60	319.01	4.96	-51.64
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004756618	0	37	-1.0	-51.98	317.94	2.74	-49.24
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004756619	0	36	-1.0	-50.21	308.37	3.14	-47.07
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004756620	0	37	-1.0	-48.02	302.42	-0.18	-48.20
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004756621	0	35	-1.0	-46.23	300.35	3.26	-42.97
CC(C)CS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004756622	0	40	-1.0	-51.38	325.51	3.54	-47.84
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004756623	0	38	-1.0	-48.82	303.66	1.77	-47.05
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004756624	0	40	-1.0	-49.11	310.14	4.42	-44.69
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(C2CC2)=N1	REAL250004756625	0	39	-1.0	-51.76	326.75	4.08	-47.68
CC(C)CS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004756626	0	40	-1.0	-52.33	314.90	4.13	-48.20
CC(C)CS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004756627	0	37	-1.0	-52.06	299.78	3.80	-48.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=N1	REAL250004756628	0	31	-1.0	-54.04	275.71	0.59	-53.45
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004756629	0	35	-1.0	-54.07	283.63	1.03	-53.04
CC(C)CS(=O)(=O)[N-]C(=O)C(C)CC1=CN(C)N=C1	REAL250004756630	0	39	-1.0	-50.80	326.72	2.58	-48.22
CC(C)CCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756631	0	41	-1.0	-47.80	329.12	4.20	-43.60
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004756632	0	37	-1.0	-48.99	293.22	1.50	-47.49
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCC1	REAL250004756633	0	40	-1.0	-52.97	319.63	2.54	-50.43
CC(C)CS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004756634	0	36	-1.0	-52.37	294.37	2.52	-49.85
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=NC=C1C#N	REAL250004756635	0	33	-1.0	-47.98	299.28	1.99	-45.99
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756636	0	35	-1.0	-43.75	294.03	2.83	-40.92
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756637	0	39	-1.0	-52.11	311.25	2.59	-49.52
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004756638	0	42	-1.0	-51.08	325.58	4.09	-46.99
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004756639	0	35	-1.0	-51.74	304.51	3.36	-48.38
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=C(Cl)S1	REAL250004756640	0	29	-1.0	-50.44	283.01	1.07	-49.37
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756641	0	33	-1.0	-59.64	285.49	1.29	-58.35
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)C1=CN(C)N=C1	REAL250004756642	0	39	-1.0	-49.56	325.91	2.64	-46.92
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004756643	0	37	-1.0	-51.50	313.49	4.93	-46.57
CC(C)CS(=O)(=O)[N-]C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004756644	0	37	-1.0	-47.27	319.83	4.86	-42.41
CC1=CC=CC2=C1OC(C(=O)[N-]S(=O)(=O)CC(C)C)C2	REAL250004756645	0	38	-1.0	-54.96	321.40	4.34	-50.62
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004756646	0	29	-1.0	-45.79	274.93	1.70	-44.09
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756647	0	44	-1.0	-48.17	340.01	5.24	-42.93
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756648	0	41	-1.0	-48.39	316.42	3.70	-44.69
CC(=O)C1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004756649	0	31	-1.0	-46.42	295.11	0.69	-45.73
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004756650	0	38	-1.0	-49.64	303.22	2.52	-47.12
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004756651	0	37	-1.0	-60.29	308.85	2.28	-58.01
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)N(C)N=C1	REAL250004756652	0	33	-1.0	-48.38	280.50	1.79	-46.59
COCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756653	0	39	-1.0	-46.91	310.36	1.59	-45.32
CCCCCCOC(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756654	0	45	-1.0	-51.33	366.35	4.64	-46.69
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004756655	0	36	-1.0	-52.69	292.49	3.15	-49.54
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004756656	0	35	-1.0	-56.60	301.31	2.50	-54.10
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=C1C	REAL250004756657	0	35	-1.0	-57.32	297.69	2.25	-55.07
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004756658	0	34	-1.0	-54.57	300.18	1.46	-53.11
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004756659	0	40	-1.0	-52.42	327.63	5.41	-47.01
CC1=C(CCC(=O)[N-]S(=O)(=O)CC(C)C)SC=N1	REAL250004756660	0	35	-1.0	-47.36	310.49	2.10	-45.26
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004756661	0	38	-1.0	-54.84	318.00	4.47	-50.37
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004756662	0	33	-1.0	-47.04	286.63	2.82	-44.22
CC(C)CS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=N1	REAL250004756663	0	36	-1.0	-55.20	311.83	1.69	-53.51
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1CCCC2	REAL250004756664	0	40	-1.0	-62.80	326.97	2.97	-59.83
C=CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCC1	REAL250004756665	0	40	-1.0	-49.64	315.37	4.76	-44.88
COC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=NN1C	REAL250004756666	0	34	-1.0	-54.18	300.02	-0.02	-54.20
COC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004756667	0	39	-1.0	-55.27	323.82	3.10	-52.17
CCCN1CC(C(=O)[N-]S(=O)(=O)CC(C)C)CC1=O	REAL250004756668	0	40	-1.0	-45.94	331.45	2.20	-43.74
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004756669	0	29	-1.0	-44.11	265.03	1.73	-42.38
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004756670	0	35	-1.0	-50.37	283.99	3.33	-47.04
CC1=CC(Cl)=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756671	0	32	-1.0	-44.46	291.28	2.25	-42.21
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CCC1	REAL250004756672	0	40	-1.0	-55.00	333.20	3.30	-51.70
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004756673	0	40	-1.0	-50.24	334.79	5.66	-44.58
CCCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CN1	REAL250004756674	0	37	-1.0	-57.81	310.67	2.82	-54.99
COC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756675	0	39	-1.0	-50.40	318.42	2.69	-47.71
COCCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=N1	REAL250004756676	0	36	-1.0	-51.08	317.79	-0.89	-51.97
CC(C)CS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004756677	0	32	-1.0	-52.42	287.85	2.92	-49.50
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C(=O)OC(C)(C)C	REAL250004756678	0	41	-1.0	-54.38	332.81	3.99	-50.39
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004756679	0	37	-1.0	-49.56	294.86	3.77	-45.79
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL250004756680	0	41	-1.0	-54.48	335.53	3.37	-51.11
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756681	0	33	-1.0	-49.58	284.38	3.64	-45.94
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004756682	0	33	-1.0	-61.17	288.82	2.62	-58.55
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004756683	0	30	-1.0	-49.05	266.69	2.23	-46.82
CC(C)CS(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004756684	0	38	-1.0	-51.15	323.56	3.65	-47.50
CC1=C(Cl)C(C(=O)[N-]S(=O)(=O)CC(C)C)=NN1C	REAL250004756685	0	33	-1.0	-59.06	301.13	1.60	-57.46
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004756686	0	37	-1.0	-45.53	304.02	1.11	-44.42
CCN1CC(C(=O)[N-]S(=O)(=O)CC(C)C)CCC1=O	REAL250004756687	0	40	-1.0	-45.41	325.48	2.10	-43.31
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004756688	0	36	-1.0	-47.66	302.51	1.98	-45.68
CC1=C2OC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C2=CC=C1	REAL250004756689	0	36	-1.0	-56.66	312.72	3.89	-52.77
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004756690	0	39	-1.0	-48.12	297.41	3.45	-44.67
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=N1	REAL250004756691	0	36	-1.0	-52.04	318.44	1.36	-50.68
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004756692	0	34	-1.0	-53.78	300.17	1.48	-52.30
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004756693	0	36	-1.0	-49.66	294.09	3.21	-46.45
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004756694	0	30	-1.0	-48.26	276.13	2.56	-45.70
C=CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCOCC1	REAL250004756695	0	41	-1.0	-47.08	319.60	2.86	-44.22
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756696	0	33	-1.0	-49.83	293.32	-0.05	-49.88
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)CC(C)C)CC1	REAL250004756697	0	40	-1.0	-49.89	317.20	4.19	-45.70
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004756698	0	37	-1.0	-49.95	301.15	3.72	-46.23
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756699	0	33	-1.0	-56.68	288.77	0.42	-56.26
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004756700	0	33	-1.0	-59.78	288.36	1.50	-58.28
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004756701	0	37	-1.0	-50.81	304.47	3.85	-46.96
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004756702	0	38	-1.0	-60.68	314.15	4.16	-56.52
COCC1(CC(=O)[N-]S(=O)(=O)CC(C)C)CC1	REAL250004756703	0	37	-1.0	-48.77	309.26	1.65	-47.12
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004756704	0	38	-1.0	-46.68	315.54	3.22	-43.46
CC(C)CS(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004756705	0	33	-1.0	-42.64	296.09	3.10	-39.54
CC(C)CS(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004756706	0	36	-1.0	-55.85	313.31	3.37	-52.48
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2CC(C)CCN2N=C1	REAL250004756707	0	40	-1.0	-53.93	327.43	2.90	-51.03
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(F)C=C12	REAL250004756708	0	33	-1.0	-56.21	297.72	3.28	-52.93
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756709	0	39	-1.0	-49.10	323.65	3.53	-45.57
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004756710	0	37	-1.0	-49.39	317.99	2.36	-47.03
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004756711	0	43	-1.0	-49.86	327.72	4.90	-44.96
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004756712	0	35	-1.0	-58.70	299.78	-0.13	-58.83
CC(C)=CCCC(C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756713	0	45	-1.0	-47.38	355.15	5.32	-42.06
CC(C)CS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004756714	0	33	-1.0	-58.13	287.60	1.33	-56.80
CC(C)CS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004756715	0	33	-1.0	-52.45	276.15	2.78	-49.67
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004756716	0	35	-1.0	-57.21	299.71	3.38	-53.83
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=N1	REAL250004756717	0	33	-1.0	-52.82	296.92	0.60	-52.22
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004756718	0	36	-1.0	-52.74	308.04	1.17	-51.57
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004756719	0	42	-1.0	-50.68	335.48	4.53	-46.15
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC2=CC=CC=C21	REAL250004756720	0	40	-1.0	-51.06	327.27	5.12	-45.94
COC(=O)C12CC(C(=O)[N-]S(=O)(=O)CC(C)C)(C1)C2	REAL250004756721	0	37	-1.0	-49.23	319.13	3.13	-46.10
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756722	0	39	-1.0	-53.16	325.90	2.63	-50.53
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004756723	0	32	-1.0	-48.07	291.31	2.11	-45.96
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004756724	0	42	-1.0	-54.90	339.35	5.30	-49.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004756725	0	37	-1.0	-54.52	312.39	5.08	-49.44
CC1=NN(CC(=O)[N-]S(=O)(=O)CC(C)C)C(=O)N1C	REAL250004756726	0	36	-1.0	-62.64	315.20	1.89	-60.75
CC(C)CS(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004756727	0	38	-1.0	-54.29	320.05	3.56	-50.73
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004756728	0	31	-1.0	-49.99	278.60	1.36	-48.63
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004756729	0	45	-1.0	-48.13	339.66	4.94	-43.19
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(N(C)C)C=N1	REAL250004756730	0	36	-1.0	-55.36	308.42	0.70	-54.66
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756731	0	36	-1.0	-49.97	305.35	3.01	-46.96
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756732	0	36	-1.0	-53.84	306.97	4.06	-49.78
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756733	0	36	-1.0	-51.34	305.31	3.01	-48.33
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756734	0	34	-1.0	-52.29	292.65	3.16	-49.13
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004756735	0	39	-1.0	-49.57	308.57	3.74	-45.83
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004756736	0	35	-1.0	-51.77	304.17	3.47	-48.30
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004756737	0	37	-1.0	-58.09	309.26	2.63	-55.46
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004756738	0	43	-1.0	-50.34	334.30	4.90	-45.44
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004756739	0	40	-1.0	-49.82	325.72	5.22	-44.60
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004756740	0	37	-1.0	-50.99	306.34	4.13	-46.86
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004756741	0	38	-1.0	-50.27	298.87	3.85	-46.42
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004756742	0	36	-1.0	-43.77	303.14	3.48	-40.29
CCN1C=CC(CC(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004756743	0	36	-1.0	-58.35	309.14	2.19	-56.16
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756744	0	33	-1.0	-58.39	293.90	2.01	-56.38
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CN2CCCCC2=N1	REAL250004756745	0	40	-1.0	-62.14	328.57	3.87	-58.27
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004756746	0	33	-1.0	-53.16	302.52	2.26	-50.90
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756747	0	39	-1.0	-57.93	321.68	0.34	-57.59
CC(C)CS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004756748	0	40	-1.0	-51.47	321.90	4.63	-46.84
COC(CC(=O)[N-]S(=O)(=O)CC(C)C)C(F)(F)F	REAL250004756749	0	33	-1.0	-44.01	293.56	1.42	-42.59
CSCC1(CC(=O)[N-]S(=O)(=O)CC(C)C)CC1	REAL250004756750	0	37	-1.0	-48.14	318.61	3.71	-44.43
CC(C)CS(=O)(=O)[N-]C(=O)CN1C=NC(C(N)=O)=N1	REAL250004756751	0	33	-1.0	-61.05	298.41	-1.59	-62.64
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004756752	0	37	-1.0	-53.96	318.61	0.62	-53.34
COC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC=C1C#N	REAL250004756753	0	35	-1.0	-47.08	312.82	2.70	-44.38
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=CN2C=C1	REAL250004756754	0	36	-1.0	-68.38	311.16	4.74	-63.64
CC(C)CS(=O)(=O)[N-]C(=O)CC1(C#N)CCCCC1	REAL250004756755	0	40	-1.0	-53.72	318.26	3.48	-50.24
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CC(F)(F)F	REAL250004756756	0	35	-1.0	-43.43	293.74	2.66	-40.77
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004756757	0	37	-1.0	-50.30	310.43	3.23	-47.07
CC(C)CS(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004756758	0	38	-1.0	-47.46	307.12	2.07	-45.39
CC(=CC(=O)[N-]S(=O)(=O)CC(C)C)C(C)(C)C	REAL250004756759	0	39	-1.0	-50.51	309.28	3.48	-47.03
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004756760	0	33	-1.0	-57.02	296.22	0.64	-56.38
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756761	0	40	-1.0	-58.77	331.97	2.19	-56.58
CC(C)CS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004756762	0	37	-1.0	-54.05	317.09	3.14	-50.91
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004756763	0	38	-1.0	-54.46	311.30	3.06	-51.40
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004756764	0	34	-1.0	-44.79	297.82	3.41	-41.38
CC(=CC(=O)[N-]S(=O)(=O)CC(C)C)C1=CC=CO1	REAL250004756765	0	34	-1.0	-49.68	295.06	2.90	-46.78
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004756766	0	30	-1.0	-51.09	273.32	1.58	-49.51
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C2=NOC=C2)OC=N1	REAL250004756767	0	32	-1.0	-65.43	290.86	-1.07	-66.50
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004756768	0	39	-1.0	-54.22	320.03	4.65	-49.57
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004756769	0	39	-1.0	-48.17	324.46	2.57	-45.60
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004756770	0	37	-1.0	-49.87	294.81	3.70	-46.17
CC(C)CS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004756771	0	38	-1.0	-50.75	323.31	3.37	-47.38
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004756772	0	33	-1.0	-53.17	291.17	3.80	-49.37
COC(C(=O)[N-]S(=O)(=O)CC(C)C)C1CCOC1	REAL250004756773	0	38	-1.0	-50.52	306.19	0.97	-49.55
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004756774	0	38	-1.0	-54.43	316.92	3.08	-51.35
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004756775	0	33	-1.0	-49.10	290.72	3.06	-46.04
COCCCOCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756776	0	40	-1.0	-46.65	336.26	0.49	-46.16
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756777	0	36	-1.0	-51.13	313.28	0.90	-50.23
CC1=C(CC(=O)[N-]S(=O)(=O)CC(C)C)OC=C1	REAL250004756778	0	33	-1.0	-51.15	286.87	2.34	-48.81
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004756779	0	34	-1.0	-56.74	290.99	2.38	-54.36
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756780	0	38	-1.0	-47.57	312.52	3.40	-44.17
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(N)=N1	REAL250004756781	0	33	-1.0	-45.25	284.93	0.02	-45.23
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004756782	0	38	-1.0	-60.38	311.29	4.11	-56.27
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004756783	0	37	-1.0	-52.83	312.38	5.09	-47.74
COC(C(=O)[N-]S(=O)(=O)CC(C)C)C1CCCC1	REAL250004756784	0	40	-1.0	-52.38	314.36	3.59	-48.79
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756785	0	40	-1.0	-51.54	331.32	5.45	-46.09
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004756786	0	38	-1.0	-53.42	317.96	3.98	-49.44
COC(C(=O)[N-]S(=O)(=O)CC(C)C)C1CCCCC1	REAL250004756787	0	43	-1.0	-52.60	333.39	4.19	-48.41
CC(C)CS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004756788	0	36	-1.0	-48.10	305.71	3.06	-45.04
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)CC2=C1	REAL250004756789	0	38	-1.0	-52.50	320.06	3.59	-48.91
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004756790	0	43	-1.0	-50.19	331.96	4.78	-45.41
COCC1=CSC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756791	0	34	-1.0	-53.23	309.67	1.63	-51.60
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756792	0	37	-1.0	-53.77	296.02	2.72	-51.05
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004756793	0	40	-1.0	-49.17	315.58	2.18	-46.99
CC(C)CS(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004756794	0	34	-1.0	-53.79	293.13	0.47	-53.32
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004756795	0	33	-1.0	-53.34	292.39	0.71	-52.63
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004756796	0	37	-1.0	-50.99	304.32	3.87	-47.12
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004756797	0	33	-1.0	-46.50	287.99	2.75	-43.75
CC(C)CS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004756798	0	30	-1.0	-56.41	273.15	1.11	-55.30
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)CC(C)C)CC1	REAL250004756799	0	40	-1.0	-49.55	316.89	4.00	-45.55
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004756800	0	40	-1.0	-49.10	326.93	2.43	-46.67
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004756801	0	29	-1.0	-59.79	263.59	1.15	-58.64
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCCC1	REAL250004756802	0	43	-1.0	-52.14	331.59	3.02	-49.12
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCCN12	REAL250004756803	0	40	-1.0	-53.90	318.20	3.72	-50.18
CC1=CC=CC=C1CC(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756804	0	42	-1.0	-49.13	339.82	5.36	-43.77
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)OC(C(F)F)=C1	REAL250004756805	0	33	-1.0	-48.40	298.56	2.64	-45.76
COCC(OC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756806	0	34	-1.0	-49.48	289.01	0.00	-49.48
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004756807	0	35	-1.0	-52.50	296.38	0.90	-51.60
CC(C)CS(=O)(=O)[N-]C(=O)CC1(C#N)CCOCC1	REAL250004756808	0	38	-1.0	-51.14	309.82	1.15	-49.99
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004756809	0	36	-1.0	-47.26	304.39	3.03	-44.23
CC(C)CS(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004756810	0	43	-1.0	-51.29	321.89	4.83	-46.46
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004756811	0	31	-1.0	-45.94	279.96	1.10	-44.84
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004756812	0	43	-1.0	-49.23	338.42	5.18	-44.05
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=N1	REAL250004756813	0	31	-1.0	-51.74	288.71	2.12	-49.62
CCCC(OCC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756814	0	39	-1.0	-52.10	318.34	2.94	-49.16
CC(C)CS(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004756815	0	38	-1.0	-50.97	312.08	5.27	-45.70
CCOC(C(=O)[N-]S(=O)(=O)CC(C)C)C1CC1	REAL250004756816	0	37	-1.0	-52.41	309.68	3.34	-49.07
CSC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004756817	0	34	-1.0	-51.20	306.84	2.71	-48.49
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004756818	0	31	-1.0	-51.43	285.76	3.16	-48.27
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004756819	0	39	-1.0	-54.61	323.38	4.89	-49.72
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004756820	0	34	-1.0	-52.26	297.24	2.21	-50.05
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004756821	0	38	-1.0	-46.85	315.72	3.03	-43.82
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004756822	0	32	-1.0	-51.74	291.07	2.49	-49.25
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004756823	0	29	-1.0	-53.15	269.05	0.74	-52.41
CC1=CC=CC=C1COCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756824	0	40	-1.0	-54.04	336.23	4.54	-49.50
CC1=CC=CC(COCC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756825	0	40	-1.0	-52.85	341.46	4.52	-48.33
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004756826	0	29	-1.0	-47.77	258.00	-2.82	-50.59
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004756827	0	32	-1.0	-58.54	293.60	2.43	-56.11
CC(C)CS(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004756828	0	33	-1.0	-56.98	300.39	1.85	-55.13
CC1=CN2C=CN=C2C(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756829	0	36	-1.0	-62.46	311.01	4.44	-58.02
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004756830	0	40	-1.0	-50.28	319.14	4.43	-45.85
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756831	0	36	-1.0	-48.78	305.44	2.75	-46.03
CC1=CC=C(COCC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004756832	0	40	-1.0	-52.72	341.46	4.53	-48.19
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756833	0	33	-1.0	-48.81	287.49	3.14	-45.67
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756833	1	34	0.0	-44.11	290.91	3.66	-40.45
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1C	REAL250004756834	0	37	-1.0	-53.64	307.22	2.99	-50.65
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756835	0	36	-1.0	-67.22	308.79	1.65	-65.57
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004756836	0	30	-1.0	-46.75	277.15	1.63	-45.12
CC1=CC(CC(=O)[N-]S(=O)(=O)CC(C)C)=CC(C)=C1	REAL250004756837	0	39	-1.0	-50.60	328.39	4.89	-45.71
CCOC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCC1	REAL250004756838	0	37	-1.0	-49.77	302.09	1.78	-47.99
CCN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756839	0	33	-1.0	-47.18	298.96	2.49	-44.69
CCCCC(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)C	REAL250004756840	0	44	-1.0	-48.69	338.77	5.04	-43.65
COC(C(=O)[N-]S(=O)(=O)CC(C)C)C1CCC1	REAL250004756841	0	37	-1.0	-50.96	304.61	2.77	-48.19
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004756842	0	40	-1.0	-49.55	319.11	4.43	-45.12
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2=CC(F)=CC=C21	REAL250004756843	0	37	-1.0	-47.92	311.56	4.96	-42.96
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004756844	0	30	-1.0	-58.00	282.17	1.14	-56.86
COC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004756845	0	38	-1.0	-51.73	324.92	3.39	-48.34
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004756846	0	27	-1.0	-51.35	268.10	2.41	-48.94
CC(=CC(=O)[N-]S(=O)(=O)CC(C)C)C1=CC=CS1	REAL250004756847	0	34	-1.0	-48.95	304.11	3.88	-45.07
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004756848	0	35	-1.0	-53.86	303.76	0.85	-53.01
CCOCCOCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756849	0	43	-1.0	-52.69	358.07	1.61	-51.08
CSC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C(C)O1	REAL250004756850	0	34	-1.0	-50.50	309.95	2.89	-47.61
CC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC=N1	REAL250004756851	0	36	-1.0	-53.51	315.63	1.56	-51.95
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756852	0	33	-1.0	-52.36	287.55	1.48	-50.88
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004756853	0	33	-1.0	-54.75	295.28	3.37	-51.38
COC1=NOC(CCC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756854	0	36	-1.0	-45.32	314.91	-0.05	-45.37
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004756855	0	36	-1.0	-50.27	312.66	3.24	-47.03
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004756856	0	32	-1.0	-49.49	295.13	2.45	-47.04
CC(C)CS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004756857	0	27	-1.0	-51.98	268.07	2.34	-49.64
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004756858	0	41	-1.0	-52.16	330.68	2.86	-49.30
CCC(CC(=O)[N-]S(=O)(=O)CC(C)C)C(C)(C)C	REAL250004756859	0	44	-1.0	-47.87	327.43	3.91	-43.96
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756860	0	36	-1.0	-48.83	303.56	4.34	-44.49
COCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CS1	REAL250004756861	0	34	-1.0	-53.81	304.98	1.63	-52.18
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004756862	0	37	-1.0	-57.17	316.88	4.73	-52.44
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN2CCC(C)CC2=N1	REAL250004756863	0	40	-1.0	-60.53	329.58	3.59	-56.94
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004756864	0	39	-1.0	-46.25	316.54	3.95	-42.30
CC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756865	0	40	-1.0	-51.79	334.90	5.60	-46.19
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004756866	0	30	-1.0	-50.69	280.23	1.97	-48.72
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004756867	0	29	-1.0	-49.71	268.05	-1.58	-51.29
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004756868	0	33	-1.0	-50.90	302.78	2.05	-48.85
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004756869	0	32	-1.0	-52.50	284.39	2.04	-50.46
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004756870	0	36	-1.0	-48.40	317.38	-1.38	-49.78
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004756871	0	35	-1.0	-59.53	299.69	0.62	-58.91
CCOC(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)C	REAL250004756872	0	39	-1.0	-51.56	315.23	3.29	-48.27
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)CC(C)C)C(C)C	REAL250004756873	0	39	-1.0	-45.65	313.11	0.91	-44.74
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004756874	0	36	-1.0	-45.46	291.35	0.23	-45.23
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756875	0	32	-1.0	-47.25	281.16	1.64	-45.61
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004756876	0	34	-1.0	-49.72	297.94	3.19	-46.53
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004756877	0	35	-1.0	-66.36	299.63	-1.30	-67.66
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756878	0	36	-1.0	-46.29	298.47	-0.28	-46.57
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(F)=C1F	REAL250004756879	0	33	-1.0	-56.66	294.31	3.76	-52.90
CC(=O)N[C@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756880	0	42	-1.0	-59.43	337.02	2.22	-57.21
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=C2C=C1	REAL250004756881	0	36	-1.0	-60.67	313.32	3.95	-56.72
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004756882	0	32	-1.0	-55.51	296.28	2.44	-53.07
CC(C)CS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004756883	0	32	-1.0	-47.72	277.72	-0.17	-47.89
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004756884	0	33	-1.0	-61.22	288.86	3.31	-57.91
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CCC1	REAL250004756885	0	40	-1.0	-49.66	332.10	4.06	-45.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004756886	0	35	-1.0	-48.00	301.03	2.23	-45.77
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004756887	0	33	-1.0	-52.07	293.11	3.33	-48.74
CC(C)CS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004756888	0	37	-1.0	-52.51	295.15	3.69	-48.82
CC(C)CS(=O)(=O)[N-]C(=O)C1CC1(C)Br	REAL250004756889	0	30	-1.0	-48.53	273.82	2.58	-45.95
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004756890	0	33	-1.0	-53.69	281.52	2.88	-50.81
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCCO1	REAL250004756891	0	43	-1.0	-52.52	330.58	3.55	-48.97
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=CC=C21	REAL250004756892	0	36	-1.0	-62.11	312.92	2.82	-59.29
CC(C)CS(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004756893	0	40	-1.0	-51.56	314.97	2.61	-48.95
CC(C)CS(=O)(=O)[N-]C(=O)CN1CC(=O)N(C)C1=O	REAL250004756894	0	35	-1.0	-52.50	308.35	0.53	-51.97
CC(C)CS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004756895	0	38	-1.0	-50.25	302.59	1.68	-48.57
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756896	0	36	-1.0	-52.98	293.86	1.92	-51.06
CSC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CO1	REAL250004756897	0	31	-1.0	-52.56	290.39	2.10	-50.46
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004756898	0	30	-1.0	-53.10	280.98	2.00	-51.10
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004756899	0	37	-1.0	-50.92	304.32	4.02	-46.90
CSCCCCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756900	0	42	-1.0	-48.58	356.29	4.93	-43.65
CC(C)CS(=O)(=O)[N-]C(=O)C=CSC1=CC=CC=C1	REAL250004756901	0	35	-1.0	-51.61	321.04	4.63	-46.98
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756902	0	37	-1.0	-65.86	303.16	2.31	-63.55
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004756903	0	34	-1.0	-49.99	304.22	3.89	-46.10
CC(C)CS(=O)(=O)[N-]C(=O)CC1=C2CCCCN2N=C1	REAL250004756904	0	40	-1.0	-53.38	329.31	2.96	-50.42
CC(C)CS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004756905	0	34	-1.0	-47.45	283.78	0.71	-46.74
CC(C)CS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004756906	0	37	-1.0	-50.64	298.06	4.07	-46.57
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004756907	0	37	-1.0	-51.38	299.20	3.64	-47.74
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004756908	0	40	-1.0	-52.92	306.55	3.73	-49.19
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1C	REAL250004756909	0	36	-1.0	-49.28	302.65	1.16	-48.12
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004756910	0	38	-1.0	-56.14	320.26	4.19	-51.95
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC(F)(F)CC1	REAL250004756911	0	39	-1.0	-45.27	312.20	3.56	-41.71
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756912	0	36	-1.0	-45.93	297.28	2.32	-43.61
COCCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=N1	REAL250004756913	0	37	-1.0	-50.15	322.80	0.60	-49.55
COC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1C	REAL250004756914	0	40	-1.0	-54.08	328.57	3.64	-50.44
CC(C)CS(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004756915	0	40	-1.0	-49.48	333.29	5.45	-44.03
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756916	0	33	-1.0	-62.18	286.54	1.48	-60.70
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004756917	0	37	-1.0	-47.22	297.78	1.31	-45.91
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004756918	0	38	-1.0	-49.79	289.17	3.48	-46.31
CCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)=N1	REAL250004756919	0	36	-1.0	-53.29	307.26	2.12	-51.17
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004756920	0	33	-1.0	-46.11	301.39	2.08	-44.03
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004756921	0	32	-1.0	-53.49	292.39	2.11	-51.38
CCOC(C(=O)[N-]S(=O)(=O)CC(C)C)C1CCOC1	REAL250004756922	0	41	-1.0	-50.34	332.80	2.06	-48.28
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004756923	0	44	-1.0	-45.05	318.01	3.65	-41.40
CC(C)CS(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004756924	0	40	-1.0	-50.43	341.64	5.76	-44.67
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCNC1=O	REAL250004756925	0	37	-1.0	-49.41	296.54	-0.02	-49.43
COC1=CN=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(F)=C1	REAL250004756926	0	33	-1.0	-56.53	293.10	0.42	-56.11
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004756927	0	39	-1.0	-48.39	329.32	2.91	-45.48
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004756928	0	37	-1.0	-68.46	313.97	3.52	-64.94
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004756929	0	32	-1.0	-56.06	284.20	1.78	-54.28
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756930	0	32	-1.0	-43.98	280.83	1.77	-42.21
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004756931	0	41	-1.0	-51.50	338.63	3.24	-48.26
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004756932	0	28	-1.0	-45.75	266.74	1.41	-44.34
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004756933	0	30	-1.0	-49.83	280.18	0.81	-49.02
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004756934	0	36	-1.0	-51.83	319.19	4.27	-47.56
CCOCCCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756935	0	42	-1.0	-49.71	345.58	2.95	-46.76
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004756936	0	37	-1.0	-56.71	305.60	2.89	-53.82
CCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(C2CC2)=N1	REAL250004756937	0	40	-1.0	-55.19	338.77	3.68	-51.51
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004756938	0	41	-1.0	-47.70	310.92	2.47	-45.23
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004756939	0	32	-1.0	-46.80	284.73	4.10	-42.70
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004756940	0	35	-1.0	-59.55	304.29	3.37	-56.18
CCOC(C(=O)[N-]S(=O)(=O)CC(C)C)C1CCCC1	REAL250004756941	0	43	-1.0	-51.68	343.01	4.51	-47.17
CC(C)CS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004756942	0	37	-1.0	-51.11	305.18	4.07	-47.04
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1C	REAL250004756943	0	36	-1.0	-52.37	304.94	1.99	-50.38
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004756944	0	37	-1.0	-51.49	320.41	3.11	-48.38
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=NN1CCC#N	REAL250004756945	0	37	-1.0	-52.17	325.80	2.48	-49.69
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004756946	0	33	-1.0	-55.01	289.17	1.11	-53.90
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(C)C)N=C1	REAL250004756947	0	38	-1.0	-55.15	321.94	3.36	-51.79
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004756948	0	38	-1.0	-55.18	301.28	2.54	-52.64
CSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756949	0	32	-1.0	-54.66	292.28	0.41	-54.25
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004756950	0	33	-1.0	-52.42	293.56	0.44	-51.98
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CC(C)C)O1	REAL250004756951	0	32	-1.0	-51.33	282.98	-0.83	-52.16
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004756952	0	37	-1.0	-64.12	304.94	2.42	-61.70
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756953	0	42	-1.0	-52.02	321.89	4.12	-47.90
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004756954	0	33	-1.0	-56.76	296.09	2.04	-54.72
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004756955	0	36	-1.0	-49.75	316.08	4.03	-45.72
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004756956	0	32	-1.0	-52.19	285.43	2.03	-50.16
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1C1CC1	REAL250004756957	0	40	-1.0	-52.79	333.18	3.40	-49.39
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004756958	0	34	-1.0	-54.96	301.01	4.12	-50.84
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004756959	0	34	-1.0	-48.81	301.90	4.15	-44.66
CC1=NC(C(C)C)=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756960	0	40	-1.0	-45.34	332.89	2.75	-42.59
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004756961	0	33	-1.0	-54.01	288.27	3.06	-50.95
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004756962	0	34	-1.0	-62.81	284.56	0.06	-62.75
CC(C)CS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004756963	0	33	-1.0	-50.04	281.49	-1.63	-51.67
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)CC(C)C)CC2)=C1	REAL250004756964	0	36	-1.0	-47.25	309.30	3.54	-43.71
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004756965	0	32	-1.0	-59.35	284.31	1.38	-57.97
CC(C)CS(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004756966	0	39	-1.0	-52.50	317.15	-0.02	-52.52
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004756967	0	43	0.0	-57.68	320.21	3.46	-54.22
CC(C)CS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004756968	0	35	-1.0	-52.32	301.02	4.32	-48.00
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004756969	0	30	-1.0	-57.47	282.14	2.79	-54.68
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CO1	REAL250004756970	0	43	-1.0	-52.10	336.47	3.53	-48.57
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004756971	0	38	-1.0	-46.12	303.32	3.10	-43.02
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004756972	0	37	-1.0	-48.99	293.75	3.62	-45.37
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1C	REAL250004756973	0	37	-1.0	-58.11	309.17	3.82	-54.29
CC(C)CS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004756974	0	35	-1.0	-60.96	309.16	2.36	-58.60
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C(C)C	REAL250004756975	0	40	-1.0	-49.60	323.88	2.51	-47.09
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004756976	0	33	-1.0	-50.86	282.29	2.54	-48.32
CC(C)CS(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004756977	0	40	-1.0	-49.83	321.30	2.51	-47.32
CC(C)CS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004756978	0	34	-1.0	-47.37	286.72	-0.92	-48.29
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756979	0	36	-1.0	-58.11	302.36	2.37	-55.74
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004756980	0	31	-1.0	-51.42	285.61	3.04	-48.38
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=N1	REAL250004756981	0	32	-1.0	-51.82	295.77	2.44	-49.38
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC(C(C)(C)C)=N1	REAL250004756982	0	38	-1.0	-53.44	324.20	0.05	-53.39
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004756983	0	37	-1.0	-48.87	310.07	4.38	-44.49
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CC(C)(C)CO1	REAL250004756984	0	43	-1.0	-49.76	343.96	2.80	-46.96
CC(C)CS(=O)(=O)[N-]C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004756985	0	43	-1.0	-51.35	346.47	4.95	-46.40
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004756986	0	38	-1.0	-41.47	283.90	3.24	-38.23
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004756987	0	38	-1.0	-48.97	310.44	2.40	-46.57
CC(C)CS(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004756988	0	30	-1.0	-59.75	282.18	2.74	-57.01
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004756989	0	39	-1.0	-59.17	325.53	3.08	-56.09
CC(C)CS(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004756990	0	42	-1.0	-48.39	349.96	5.93	-42.46
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004756991	0	40	-1.0	-53.64	322.31	2.69	-50.95
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004756992	0	37	-1.0	-50.14	300.65	1.10	-49.04
CC(C)CS(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004756993	0	39	-1.0	-48.17	323.94	0.26	-47.91
CCN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004756994	0	40	-1.0	-49.98	335.77	4.08	-45.90
CC1=CN2N=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C2N=C1	REAL250004756995	0	35	-1.0	-64.49	308.18	2.46	-62.03
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004756996	0	41	-1.0	-55.77	329.58	3.58	-52.19
C=C1CCC(C(=O)[N-]S(=O)(=O)CC(C)C)CC1	REAL250004756997	0	37	-1.0	-48.96	300.10	3.57	-45.39
CC(C)CS(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004756998	0	41	-1.0	-49.73	324.53	2.63	-47.10
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004756999	0	40	-1.0	-48.94	306.16	3.96	-44.98
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004757000	0	37	-1.0	-52.64	307.56	3.02	-49.62
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004757001	0	34	-1.0	-50.09	293.51	2.79	-47.30
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757002	0	32	-1.0	-44.63	280.99	1.76	-42.87
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004757003	0	37	-1.0	-49.90	293.91	2.29	-47.61
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004757004	0	37	-1.0	-48.11	314.42	3.91	-44.20
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004757005	0	35	-1.0	-49.75	311.82	2.07	-47.68
CC(C)CS(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004757006	0	36	-1.0	-52.52	312.81	2.15	-50.37
CCN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757007	0	34	-1.0	-51.33	305.25	4.33	-47.00
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2=NNC=C2C1C	REAL250004757008	0	40	-1.0	-49.99	321.71	2.13	-47.86
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004757009	0	37	-1.0	-50.66	295.76	3.82	-46.84
COC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCSC1	REAL250004757010	0	35	-1.0	-44.78	294.05	1.15	-43.63
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004757011	0	32	-1.0	-51.42	286.76	1.96	-49.46
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757012	0	39	-1.0	-59.12	324.24	3.28	-55.84
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004757013	0	43	-1.0	-51.95	333.55	5.19	-46.76
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757014	0	33	-1.0	-55.86	291.28	2.03	-53.83
CC(C)CS(=O)(=O)[N-]C(=O)C1=NNC2=C1CC(C)CC2	REAL250004757015	0	40	-1.0	-59.51	326.35	2.27	-57.24
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2CC(C)CCC2=NN1	REAL250004757015	1	40	-1.0	-49.68	326.30	2.27	-47.41
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757016	0	38	-1.0	-50.12	309.50	2.06	-48.06
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004757017	0	37	-1.0	-60.84	305.31	-0.86	-61.70
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004757018	0	37	-1.0	-50.19	297.85	3.45	-46.74
CC(C)CS(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004757019	0	32	-1.0	-55.86	292.41	2.82	-53.04
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004757020	0	40	-1.0	-50.19	333.90	5.69	-44.50
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757021	0	34	-1.0	-56.24	298.83	1.56	-54.68
CC(C)CS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004757022	0	33	-1.0	-47.53	273.99	2.12	-45.41
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004757023	0	36	-1.0	-62.12	311.87	1.35	-60.77
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1C	REAL250004757024	0	38	-1.0	-53.77	320.68	4.10	-49.67
CCN1N=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1C1CC1	REAL250004757025	0	40	-1.0	-60.49	339.15	3.50	-56.99
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757026	0	34	-1.0	-60.22	299.56	-0.95	-61.17
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004757027	0	35	-1.0	-57.82	307.33	3.38	-54.44
CC1=NNC2=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CC=C12	REAL250004757028	0	36	-1.0	-57.40	309.58	2.35	-55.05
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC(C)=C1C#N	REAL250004757029	0	37	-1.0	-46.77	322.24	4.37	-42.40
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757030	0	37	-1.0	-47.14	307.57	1.92	-45.22
CC(C)CS(=O)(=O)[N-]C(=O)C1CN(S(C)(=O)=O)C1	REAL250004757031	0	35	-1.0	-49.18	311.78	-2.13	-51.31
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004757032	0	34	-1.0	-50.27	294.84	1.62	-48.65
CC(C)CS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004757033	0	31	-1.0	-45.64	276.50	0.74	-44.90
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004757034	0	34	-1.0	-59.68	300.05	3.53	-56.15
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004757035	0	37	-1.0	-48.92	297.55	3.72	-45.20
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004757036	0	30	-1.0	-57.88	282.18	2.85	-55.03
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004757037	0	34	-1.0	-67.55	298.27	1.85	-65.70
CC(C)CS(=O)(=O)[N-]C(=O)C1CCOC(C(C)C)C1	REAL250004757038	0	43	-1.0	-49.62	337.76	2.84	-46.78
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004757039	0	38	-1.0	-54.20	311.34	3.02	-51.18
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004757040	0	36	-1.0	-55.82	298.27	3.23	-52.59
COC1(C(=O)[N-]S(=O)(=O)CC(C)C)CS(=O)(=O)C1	REAL250004757041	0	34	-1.0	-49.49	297.70	-2.86	-52.35
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004757042	0	41	-1.0	-55.22	334.42	3.89	-51.33
CC(C)CS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004757043	0	40	-1.0	-49.39	310.89	4.38	-45.01
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757044	0	34	-1.0	-48.50	300.04	3.99	-44.51
CCCCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CC1	REAL250004757045	0	39	-1.0	-52.20	321.45	4.11	-48.09
CC1=CC(CC(=O)[N-]S(=O)(=O)CC(C)C)=NO1	REAL250004757046	0	32	-1.0	-56.19	281.73	1.76	-54.43
COC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CN=C1F	REAL250004757047	0	33	-1.0	-49.29	294.06	1.57	-47.72
CC1=CC(Cl)=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757048	0	32	-1.0	-52.68	297.40	2.18	-50.50
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1(C)CC1	REAL250004757049	0	40	-1.0	-51.87	326.85	5.49	-46.38
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004757050	0	44	-1.0	-44.41	316.48	4.25	-40.16
CC(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CCSCC1	REAL250004757051	0	35	-1.0	-42.76	301.22	2.62	-40.14
CC(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004757052	0	39	-1.0	-48.67	316.61	2.65	-46.02
CC1=NOC(CC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757053	0	32	-1.0	-49.68	282.50	1.75	-47.93
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004757054	0	37	-1.0	-45.66	315.77	1.72	-43.94
CC1=CC(C#N)=CC(C)=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757055	0	37	-1.0	-48.61	324.43	4.21	-44.40
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004757056	0	37	-1.0	-49.58	317.01	2.59	-46.99
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004757057	0	33	-1.0	-59.08	291.08	4.32	-54.76
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004757058	0	33	-1.0	-51.86	294.72	3.35	-48.51
C=CC1(CC(=O)[N-]S(=O)(=O)CC(C)C)CCCCC1	REAL250004757059	0	43	-1.0	-47.12	321.97	4.25	-42.87
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757060	0	36	-1.0	-48.46	313.59	2.98	-45.48
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004757061	0	33	-1.0	-55.82	296.51	4.01	-51.81
CC1=C2C=C(C(=O)[N-]S(=O)(=O)CC(C)C)OC2=CC=C1	REAL250004757062	0	36	-1.0	-54.07	313.65	3.91	-50.16
CC(C)CS(=O)(=O)[N-]C(=O)CC1=NN(C(C)C)C=C1	REAL250004757063	0	39	-1.0	-58.44	327.82	2.73	-55.71
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004757064	0	37	-1.0	-51.85	312.91	2.65	-49.20
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004757065	0	32	-1.0	-54.18	287.52	1.46	-52.72
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004757066	0	37	-1.0	-50.00	307.68	3.47	-46.53
CC1=C(C=CC(=O)[N-]S(=O)(=O)CC(C)C)SC=N1	REAL250004757067	0	33	-1.0	-50.96	300.30	1.86	-49.10
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004757068	0	35	-1.0	-61.86	298.12	3.69	-58.17
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC(C)C)=NO1	REAL250004757069	0	35	-1.0	-50.52	303.88	2.48	-48.04
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004757070	0	42	0.0	-39.49	320.15	3.37	-36.12
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004757070	1	42	0.0	-38.97	313.49	3.24	-35.73
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004757070	1	41	-1.0	-51.88	319.09	1.34	-50.54
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004757071	0	33	-1.0	-47.64	296.80	2.37	-45.27
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757072	0	37	-1.0	-48.24	301.83	1.49	-46.75
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757073	0	39	-1.0	-50.72	319.60	4.62	-46.10
COC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=NC=N1	REAL250004757074	0	32	-1.0	-49.60	286.35	-0.66	-50.26
COC1=NC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004757075	0	32	-1.0	-51.91	286.20	-2.43	-54.34
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004757076	0	32	-1.0	-44.91	285.27	-0.77	-45.68
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004757077	0	35	-1.0	-44.54	288.73	2.55	-41.99
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004757078	0	34	-1.0	-49.16	285.12	0.56	-48.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004757079	0	31	-1.0	-48.89	287.45	1.78	-47.11
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004757080	0	30	-1.0	-46.16	286.78	2.12	-44.04
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004757081	0	36	-1.0	-52.07	292.95	3.20	-48.87
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004757082	0	42	-1.0	-51.98	319.75	3.67	-48.31
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)=C1	REAL250004757083	0	35	-1.0	-55.19	296.53	2.35	-52.84
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004757084	0	37	-1.0	-50.50	293.19	0.85	-49.65
CC(C)CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004757085	0	34	-1.0	-51.75	315.39	0.06	-51.69
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004757086	0	32	-1.0	-58.28	284.25	1.39	-56.89
CC(C)CS(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004757087	0	41	-1.0	-51.62	312.39	2.47	-49.15
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1C	REAL250004757088	0	35	-1.0	-57.05	297.77	2.29	-54.76
CC(C)CS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004757089	0	43	0.0	-67.65	341.10	3.30	-64.35
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004757090	0	29	-1.0	-41.19	280.78	1.63	-39.56
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004757091	0	37	-1.0	-61.29	308.78	2.99	-58.30
CC1=NC2=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CNC2=N1	REAL250004757092	0	35	-1.0	-74.39	305.39	1.83	-72.56
CC1=NC2=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CN=C2N1	REAL250004757092	1	35	-1.0	-63.23	305.55	1.83	-61.40
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004757093	0	37	-1.0	-49.46	313.98	3.23	-46.23
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004757094	0	40	-1.0	-47.59	308.49	1.84	-45.75
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=N1	REAL250004757095	0	34	-1.0	-51.51	301.93	2.10	-49.41
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)OC2	REAL250004757096	0	41	-1.0	-49.42	320.24	2.28	-47.14
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004757097	0	42	-1.0	-50.72	321.92	4.04	-46.68
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=NS1	REAL250004757098	0	34	-1.0	-43.30	303.59	1.37	-41.93
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC(C)C)COC1	REAL250004757099	0	40	-1.0	-50.37	314.10	1.69	-48.68
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004757100	0	40	-1.0	-54.79	329.66	5.46	-49.33
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004757101	0	32	-1.0	-61.15	281.61	0.12	-61.03
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757102	0	35	-1.0	-46.60	303.90	2.54	-44.06
CC(C)CS(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004757103	0	42	-1.0	-50.38	328.49	4.21	-46.17
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004757104	0	43	-1.0	-49.71	338.52	4.74	-44.97
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004757105	0	45	-1.0	-50.54	342.56	4.60	-45.94
CC(C)CC(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)C	REAL250004757106	0	44	-1.0	-48.87	334.24	4.74	-44.13
CC(C)CS(=O)(=O)[N-]C(=O)C1C2CCC(C2)C1(C)C	REAL250004757107	0	43	-1.0	-51.54	319.97	4.26	-47.28
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004757108	0	37	-1.0	-57.57	320.12	0.34	-57.23
CC(C)CS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004757109	0	31	-1.0	-40.44	271.85	0.19	-40.25
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757110	0	33	-1.0	-49.03	285.18	-1.10	-50.13
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC(C)C)CCC1	REAL250004757111	0	37	-1.0	-46.51	303.70	3.54	-42.97
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004757112	0	31	-1.0	-50.54	288.53	3.44	-47.10
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004757113	0	33	-1.0	-55.62	295.31	-1.95	-57.57
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004757114	0	33	-1.0	-64.83	293.96	-2.13	-66.96
CC(C)CS(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004757115	0	40	-1.0	-52.57	319.16	3.25	-49.32
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004757116	0	35	-1.0	-59.39	305.26	3.36	-56.03
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004757117	0	36	-1.0	-46.54	308.50	3.60	-42.94
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=C1F	REAL250004757118	0	32	-1.0	-53.48	285.81	1.66	-51.82
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004757119	0	35	-1.0	-50.05	287.57	1.41	-48.64
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004757120	0	39	-1.0	-48.35	318.69	4.06	-44.29
CC(C)CS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004757121	0	33	-1.0	-49.76	298.41	0.86	-48.90
CC(C)CS(=O)(=O)[N-]C(=O)CC1COCC(C)(C)O1	REAL250004757122	0	41	-1.0	-53.19	327.99	1.79	-51.40
CC(C)CS(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004757123	0	40	-1.0	-49.80	313.53	1.87	-47.93
CC(C)CS(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004757124	0	35	-1.0	-46.32	308.19	3.30	-43.02
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004757125	0	34	-1.0	-50.31	297.84	1.21	-49.10
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL250004757126	0	41	-1.0	-56.85	338.29	3.68	-53.17
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)(C)C	REAL250004757127	0	39	-1.0	-47.82	311.65	3.92	-43.90
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004757128	0	40	-1.0	-51.43	316.90	4.43	-47.00
COC1CCCC1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757129	0	37	-1.0	-54.62	300.84	1.74	-52.88
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004757130	0	37	-1.0	-49.74	290.12	3.56	-46.18
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004757131	0	36	-1.0	-54.76	307.08	2.52	-52.24
CCC1=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=CS1	REAL250004757132	0	32	-1.0	-55.44	292.33	1.27	-54.17
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004757133	0	40	-1.0	-49.40	311.14	4.38	-45.02
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004757134	0	40	-1.0	-48.00	311.52	4.23	-43.77
CC(C)CS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004757135	0	35	-1.0	-51.13	286.08	1.51	-49.62
CC(C)CS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004757136	0	40	-1.0	-52.70	314.84	4.14	-48.56
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCCO1	REAL250004757137	0	41	-1.0	-52.17	325.97	1.04	-51.13
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004757138	0	33	-1.0	-51.20	290.38	2.32	-48.88
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004757139	0	34	-1.0	-53.60	299.02	3.31	-50.29
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(C)C)C(C)=C1	REAL250004757140	0	40	-1.0	-49.98	331.83	3.36	-46.62
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004757141	0	33	-1.0	-56.43	296.24	1.30	-55.13
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004757142	0	32	-1.0	-53.16	290.01	2.10	-51.06
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004757143	0	38	-1.0	-52.90	300.95	4.20	-48.70
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004757144	0	40	-1.0	-50.73	313.57	4.19	-46.54
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757145	0	39	-1.0	-52.05	318.95	5.07	-46.98
CC(=O)N1CSC[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757146	0	35	-1.0	-60.18	302.73	1.90	-58.28
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004757147	0	33	-1.0	-69.80	288.06	2.49	-67.31
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2SC=NC2=C1	REAL250004757148	0	32	-1.0	-54.87	294.22	2.37	-52.50
CC(C)CS(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004757149	0	36	-1.0	-55.91	313.37	3.34	-52.57
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004757150	0	34	-1.0	-51.90	295.50	4.08	-47.82
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004757151	0	34	-1.0	-50.33	301.92	4.15	-46.18
COC1=CC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757152	0	35	-1.0	-52.09	311.29	3.78	-48.31
CC(C)CS(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004757153	0	43	-1.0	-51.16	334.24	3.92	-47.24
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004757154	0	40	-1.0	-49.99	306.11	4.12	-45.87
COC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCCCC1	REAL250004757155	0	43	-1.0	-49.69	322.36	2.80	-46.89
CC(=O)NC(C)(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)C	REAL250004757156	0	42	-1.0	-46.69	328.01	1.20	-45.49
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004757157	0	40	-1.0	-55.02	324.18	5.42	-49.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004757158	0	40	-1.0	-52.67	329.63	5.47	-47.20
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004757159	0	38	-1.0	-51.50	323.65	3.96	-47.54
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004757160	0	33	-1.0	-48.53	289.95	1.15	-47.38
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757161	0	32	-1.0	-48.21	281.71	1.53	-46.68
CC(C)CS(=O)(=O)[N-]C(=O)CC1=C(Cl)C=NN1C	REAL250004757162	0	33	-1.0	-48.08	302.34	1.58	-46.50
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004757163	0	36	-1.0	-57.69	305.10	1.75	-55.94
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004757164	0	40	-1.0	-49.15	313.15	4.41	-44.74
CC1=NSC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757165	0	29	-1.0	-47.08	270.93	1.13	-45.95
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004757166	0	33	-1.0	-67.23	289.72	4.10	-63.13
CC1=CC=CN2N=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C12	REAL250004757167	0	36	-1.0	-61.73	313.75	3.17	-58.56
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004757168	0	35	-1.0	-48.01	307.34	1.02	-46.99
CCOCCOCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757169	0	40	-1.0	-48.22	336.56	0.85	-47.37
CC(C)CS(=O)(=O)[N-]C(=O)COC1(C)CCOCC1	REAL250004757170	0	41	-1.0	-52.19	325.33	1.48	-50.71
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004757171	0	38	-1.0	-54.43	314.59	2.32	-52.11
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004757172	0	37	-1.0	-54.21	301.10	-0.55	-54.76
CC1=CSC(CC(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757173	0	33	-1.0	-48.53	297.44	3.35	-45.18
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)CC(C)C)C(C)(C)C	REAL250004757174	0	42	-1.0	-45.93	329.89	1.60	-44.33
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004757175	0	33	-1.0	-51.05	280.00	2.74	-48.31
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004757176	0	34	-1.0	-44.79	297.82	3.41	-41.38
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004757177	0	37	-1.0	-54.12	306.98	4.98	-49.14
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004757178	0	30	-1.0	-50.28	283.14	1.43	-48.85
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1C	REAL250004757179	0	37	-1.0	-52.95	312.66	3.04	-49.91
COC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CS1	REAL250004757180	0	31	-1.0	-58.85	284.26	2.22	-56.63
CC(C)CS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004757181	0	34	-1.0	-48.67	294.30	3.42	-45.25
COCC1(CC(=O)[N-]S(=O)(=O)CC(C)C)CCCC1	REAL250004757182	0	43	-1.0	-49.36	335.08	2.80	-46.56
C#CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCCO1	REAL250004757183	0	39	-1.0	-50.73	317.92	2.84	-47.89
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004757184	0	33	-1.0	-64.40	297.38	-0.48	-64.88
CC(C)CS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004757185	0	36	-1.0	-49.35	303.59	0.86	-48.49
CC(C)CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004757186	0	31	-1.0	-50.02	276.16	1.76	-48.26
CC(C)CS(=O)(=O)[N-]C(=O)[C@H](C)CC1CCCCC1	REAL250004757187	0	45	-1.0	-49.15	344.61	5.05	-44.10
CC1=CC(COCC(=O)[N-]S(=O)(=O)CC(C)C)=NO1	REAL250004757188	0	36	-1.0	-51.27	316.24	2.02	-49.25
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)=N1	REAL250004757189	0	39	-1.0	-52.65	328.75	2.87	-49.78
CCCN1N=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1C	REAL250004757190	0	39	-1.0	-51.68	327.28	2.78	-48.90
CC(C)CS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004757191	0	30	-1.0	-50.98	279.71	1.25	-49.73
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004757192	0	40	-1.0	-46.71	313.86	1.99	-44.72
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004757193	0	44	-1.0	-49.48	350.01	5.57	-43.91
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=C1	REAL250004757194	0	32	-1.0	-51.96	292.96	2.45	-49.51
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004757195	0	32	-1.0	-52.81	282.02	0.34	-52.47
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757196	0	37	-1.0	-52.70	310.90	4.87	-47.83
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004757197	0	43	-1.0	-51.97	321.23	4.10	-47.87
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004757198	0	41	-1.0	-54.51	321.96	3.69	-50.82
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004757199	0	39	-1.0	-49.73	324.00	3.72	-46.01
CC(C)CS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004757200	0	31	-1.0	-50.82	287.05	1.45	-49.37
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004757201	0	32	-1.0	-46.85	281.95	1.77	-45.08
CC1=CC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757202	0	39	-1.0	-49.44	324.16	3.87	-45.57
CC(C)CS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004757203	0	35	-1.0	-51.20	289.39	1.49	-49.71
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004757204	0	36	-1.0	-50.11	308.53	3.17	-46.94
CC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004757205	0	42	-1.0	-48.05	341.83	5.45	-42.60
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C(C)O1	REAL250004757206	0	36	-1.0	-52.79	307.33	3.25	-49.54
CCC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C(C)O1	REAL250004757207	0	36	-1.0	-51.94	307.33	3.25	-48.69
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757208	0	38	-1.0	-55.94	308.93	3.09	-52.85
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004757209	0	35	-1.0	-48.70	301.07	1.06	-47.64
CC(C)CS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004757210	0	34	-1.0	-45.34	286.46	0.66	-44.68
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004757211	0	37	-1.0	-58.61	318.36	2.70	-55.91
COC(C(=O)[N-]S(=O)(=O)CC(C)C)C1CCCOC1	REAL250004757212	0	41	-1.0	-51.15	327.51	2.04	-49.11
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004757213	0	37	-1.0	-59.06	316.83	4.75	-54.31
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004757214	0	33	-1.0	-56.06	295.06	3.38	-52.68
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757215	0	44	-1.0	-48.13	338.01	4.32	-43.81
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004757216	0	40	-1.0	-51.34	334.89	5.61	-45.73
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C(C)O1	REAL250004757217	0	39	-1.0	-51.54	328.83	4.03	-47.51
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004757218	0	36	-1.0	-58.79	309.54	2.44	-56.35
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)OC=N1	REAL250004757219	0	32	-1.0	-49.98	279.79	-1.10	-51.08
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004757220	0	36	-1.0	-55.37	306.14	0.29	-55.08
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004757221	0	41	-1.0	-50.50	334.68	3.48	-47.02
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004757222	0	34	-1.0	-54.00	299.52	1.48	-52.52
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=CS1	REAL250004757223	0	29	-1.0	-54.38	265.95	0.55	-53.83
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004757224	0	39	-1.0	-51.52	306.46	3.34	-48.18
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=NN1C	REAL250004757225	0	39	-1.0	-49.60	321.50	3.12	-46.48
CC(C)CS(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004757226	0	30	-1.0	-46.52	278.52	2.75	-43.77
CSC(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)C	REAL250004757227	0	36	-1.0	-47.18	304.63	2.97	-44.21
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004757228	0	32	-1.0	-47.10	290.85	-3.94	-51.04
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C2CCC2)=NN1C	REAL250004757229	0	40	-1.0	-49.32	329.48	3.67	-45.65
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC(C)=N1	REAL250004757230	0	35	-1.0	-50.30	301.58	2.43	-47.87
CC(C)CS(=O)(=O)[N-]C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004757231	0	37	-1.0	-49.68	318.85	4.94	-44.74
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1	REAL250004757232	0	36	-1.0	-47.01	308.90	4.15	-42.86
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004757233	0	36	-1.0	-53.27	300.72	3.15	-50.12
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCO1	REAL250004757234	0	38	-1.0	-53.72	313.76	0.10	-53.62
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004757235	0	43	-1.0	-51.97	321.23	4.10	-47.87
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757236	0	34	-1.0	-58.49	290.31	2.20	-56.29
C#CC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCC1	REAL250004757237	0	35	-1.0	-51.08	293.75	3.39	-47.69
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1=NN(C)C=C1	REAL250004757238	0	39	-1.0	-53.70	325.23	2.38	-51.32
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004757239	0	34	-1.0	-61.58	287.42	2.53	-59.05
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004757240	0	33	-1.0	-48.80	296.80	2.26	-46.54
CC(C)CS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004757241	0	33	-1.0	-43.86	285.88	1.36	-42.50
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004757242	0	40	-1.0	-52.16	308.16	3.92	-48.24
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004757243	0	32	-1.0	-49.13	285.23	3.38	-45.75
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004757244	0	38	-1.0	-50.26	295.94	1.60	-48.66
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004757245	0	34	-1.0	-48.29	300.95	1.70	-46.59
CC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757246	0	33	-1.0	-53.20	297.12	4.12	-49.08
CCC(CCOC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757247	0	39	-1.0	-49.19	315.33	1.63	-47.56
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004757248	0	33	-1.0	-49.52	285.83	1.08	-48.44
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004757249	0	33	-1.0	-45.82	290.53	2.12	-43.70
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=CS1	REAL250004757250	0	32	-1.0	-54.84	287.43	1.32	-53.52
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004757251	0	30	-1.0	-53.84	279.75	2.62	-51.22
CC1=NC=C(CCC(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004757252	0	35	-1.0	-47.56	313.68	2.31	-45.25
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2C1	REAL250004757253	0	40	-1.0	-50.39	327.76	5.12	-45.27
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004757254	0	36	-1.0	-59.32	309.85	2.26	-57.06
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757255	0	39	-1.0	-49.55	322.08	3.41	-46.14
CC(C)CS(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004757256	0	32	-1.0	-42.90	280.20	2.24	-40.66
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757257	0	34	-1.0	-54.46	288.22	3.80	-50.66
CC(C)CS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004757258	0	36	-1.0	-52.82	299.75	3.10	-49.72
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004757259	0	34	-1.0	-43.94	290.55	3.32	-40.62
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004757260	0	37	-1.0	-54.52	309.14	3.57	-50.95
CC(C)CS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004757261	0	36	-1.0	-48.22	292.79	-3.49	-51.71
CC(C)CS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004757262	0	34	-1.0	-49.33	288.37	-0.92	-50.25
CCC1CC(C(=O)[N-]S(=O)(=O)CC(C)C)CCC1=O	REAL250004757263	0	41	-1.0	-48.01	327.24	3.62	-44.39
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=C1F	REAL250004757264	0	33	-1.0	-61.03	298.60	3.17	-57.86
CC(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004757265	0	35	-1.0	-46.60	303.18	3.53	-43.07
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004757266	0	38	-1.0	-49.59	307.51	1.69	-47.90
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004757267	0	36	-1.0	-57.75	304.57	2.95	-54.80
CC(C)CS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1(C)C	REAL250004757268	0	40	-1.0	-45.29	314.62	0.05	-45.24
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004757269	0	37	-1.0	-55.70	307.67	3.55	-52.15
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004757270	0	42	-1.0	-50.22	325.79	4.11	-46.11
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004757271	0	40	-1.0	-50.84	313.70	4.18	-46.66
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004757272	0	36	-1.0	-56.97	308.84	3.10	-53.87
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757273	0	33	-1.0	-55.86	285.83	1.59	-54.27
CC(=O)OCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757274	0	35	-1.0	-49.98	304.07	2.32	-47.66
CC(=O)NC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757275	0	42	-1.0	-59.26	337.01	2.24	-57.02
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004757276	0	38	-1.0	-50.16	325.54	0.50	-49.66
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004757277	0	35	-1.0	-47.71	303.89	0.38	-47.33
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004757278	0	34	-1.0	-54.90	299.18	-1.67	-56.57
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004757279	0	33	-1.0	-57.10	294.94	1.64	-55.46
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004757280	0	35	-1.0	-46.33	308.23	2.53	-43.80
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004757281	0	35	-1.0	-45.06	290.67	2.06	-43.00
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CC(C)C)S1	REAL250004757282	0	32	-1.0	-49.00	292.28	1.54	-47.46
CCCC(CC)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757283	0	41	-1.0	-48.76	321.54	3.95	-44.81
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004757284	0	32	-1.0	-51.96	292.22	2.51	-49.45
CC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C2=C1	REAL250004757285	0	36	-1.0	-57.28	312.71	3.89	-53.39
CC1=CC=C2C(C(=O)[N-]S(=O)(=O)CC(C)C)=COC2=C1	REAL250004757286	0	36	-1.0	-55.99	312.68	3.89	-52.10
CC(C)CS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004757287	0	31	-1.0	-49.00	281.55	2.98	-46.02
CC(C)CS(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004757288	0	33	-1.0	-47.17	295.90	3.66	-43.51
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757289	0	35	-1.0	-44.13	309.82	-0.82	-44.95
COCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)OC=C1	REAL250004757290	0	34	-1.0	-51.39	297.86	0.69	-50.70
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004757291	0	35	-1.0	-54.69	312.21	0.95	-53.74
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004757292	0	41	-1.0	-47.30	293.34	5.25	-42.05
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757293	0	33	-1.0	-50.65	287.72	0.46	-50.19
CC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004757294	0	32	-1.0	-48.84	276.71	-2.04	-50.88
CC1=CNC(CCC(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004757295	0	36	-1.0	-50.75	308.28	1.64	-49.11
COC(C(=O)[N-]S(=O)(=O)CC(C)C)C1CC(F)(F)C1	REAL250004757296	0	37	-1.0	-48.47	319.60	2.91	-45.56
CC(C)CS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004757297	0	38	-1.0	-50.49	313.10	1.08	-49.41
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004757298	0	45	-1.0	-50.52	339.23	4.34	-46.18
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC(C)C)=NN1C	REAL250004757299	0	39	-1.0	-53.63	330.14	2.56	-51.07
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004757300	0	30	-1.0	-51.49	273.52	0.59	-50.90
CC(C)CS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004757301	0	33	-1.0	-47.17	282.62	2.61	-44.56
CC(C)CS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004757302	0	39	-1.0	-55.76	311.77	3.13	-52.63
CC(C)CS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004757303	0	33	-1.0	-47.46	285.44	2.95	-44.51
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004757304	0	35	-1.0	-51.06	305.44	0.47	-50.59
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004757305	0	28	-1.0	-52.19	271.46	0.77	-51.42
CC(C)CS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004757306	0	29	-1.0	-47.65	257.95	-2.81	-50.46
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004757307	0	29	-1.0	-47.73	257.99	-2.82	-50.55
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=NN1CC	REAL250004757308	0	39	-1.0	-52.98	327.25	2.72	-50.26
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1F	REAL250004757309	0	34	-1.0	-47.85	311.86	3.98	-43.87
CCC(CC(=O)[N-]S(=O)(=O)CC(C)C)C1CC1	REAL250004757310	0	39	-1.0	-47.71	311.26	3.94	-43.77
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004757311	0	38	-1.0	-53.83	316.92	3.06	-50.77
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004757312	0	35	-1.0	-50.20	298.32	-1.07	-51.27
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004757313	0	35	-1.0	-43.01	295.64	0.60	-42.41
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757314	0	34	-1.0	-50.86	296.00	-0.27	-51.13
CC(C)CS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004757315	0	35	-1.0	-50.86	307.34	1.47	-49.39
CCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004757316	0	33	-1.0	-58.19	303.50	2.00	-56.19
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004757317	0	32	-1.0	-50.49	287.86	2.38	-48.11
CCC(C(=O)[N-]S(=O)(=O)CC(C)C)C1CCOCC1	REAL250004757318	0	43	-1.0	-50.17	326.52	2.44	-47.73
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004757319	0	32	-1.0	-46.72	283.59	-1.25	-47.97
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004757320	0	40	-1.0	-49.22	325.03	0.56	-48.66
CC(C)CS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004757321	0	36	-1.0	-48.62	307.24	2.96	-45.66
CC(C)CS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004757322	0	39	-1.0	-47.57	317.45	4.00	-43.57
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004757323	0	38	-1.0	-53.17	308.20	1.91	-51.26
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004757324	0	35	-1.0	-64.02	305.40	0.47	-63.55
COC1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)CC(C)C)C[C@H]12	REAL250004757325	0	41	-1.0	-49.28	326.14	2.54	-46.74
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CC=C2O1	REAL250004757326	0	36	-1.0	-58.05	310.23	4.11	-53.94
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004757327	0	37	-1.0	-51.57	305.39	4.85	-46.72
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004757328	0	43	-1.0	-49.85	331.59	4.77	-45.08
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004757329	0	33	-1.0	-54.40	295.84	4.27	-50.13
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004757330	0	33	-1.0	-55.83	275.76	2.46	-53.37
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004757331	0	33	-1.0	-54.07	300.09	4.35	-49.72
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004757332	0	39	-1.0	-51.06	308.53	3.61	-47.45
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)=CO1	REAL250004757333	0	36	-1.0	-55.01	310.96	3.10	-51.91
CC(C)CS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004757334	0	40	-1.0	-53.09	309.12	4.05	-49.04
COC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC(C)=N1	REAL250004757335	0	36	-1.0	-49.35	312.16	0.31	-49.04
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757336	0	42	-1.0	-45.83	326.65	1.93	-43.90
CCSC(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757337	0	33	-1.0	-50.65	288.54	2.48	-48.17
CC(C)CS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004757338	0	35	-1.0	-52.33	290.57	0.48	-51.85
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004757339	0	38	-1.0	-45.26	302.50	2.94	-42.32
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004757340	0	39	-1.0	-50.20	309.79	3.60	-46.60
CC(C)CS(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004757341	0	30	-1.0	-45.04	281.35	2.62	-42.42
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004757342	0	32	-1.0	-46.72	275.19	2.14	-44.58
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C(C)C=N1	REAL250004757343	0	35	-1.0	-48.64	296.15	2.42	-46.22
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004757344	0	37	-1.0	-54.78	305.91	2.46	-52.32
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004757345	0	36	-1.0	-52.19	303.72	3.07	-49.12
CC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757346	0	38	-1.0	-45.87	321.92	3.23	-42.64
CC(C)CS(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004757347	0	40	-1.0	-53.70	317.23	2.49	-51.21
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)CC(C)C)N1C	REAL250004757348	0	38	-1.0	-52.97	322.37	3.21	-49.76
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)=N1	REAL250004757349	0	37	-1.0	-45.24	312.89	2.15	-43.09
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004757350	0	41	-1.0	-51.43	316.38	2.20	-49.23
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004757351	0	37	-1.0	-50.96	304.25	3.87	-47.09
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=NC(C)=N1	REAL250004757352	0	34	-1.0	-51.35	297.55	1.44	-49.91
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004757353	0	41	-1.0	-49.57	326.76	3.25	-46.32
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=NS1	REAL250004757354	0	29	-1.0	-45.48	266.33	1.36	-44.12
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004757355	0	32	-1.0	-51.95	287.73	0.73	-51.22
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C2CCCC2)N=C1	REAL250004757356	0	40	-1.0	-51.68	330.41	3.33	-48.35
CCCC1=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=CS1	REAL250004757357	0	35	-1.0	-55.01	313.83	2.04	-52.97
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC(C)C)=C1Cl	REAL250004757358	0	33	-1.0	-47.77	298.97	2.22	-45.55
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004757359	0	29	-1.0	-40.81	270.88	1.18	-39.63
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757360	0	33	-1.0	-51.36	292.99	1.13	-50.23
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757361	0	36	-1.0	-59.58	311.59	2.51	-57.07
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004757362	0	37	-1.0	-51.47	305.14	4.90	-46.57
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1F	REAL250004757363	0	33	-1.0	-61.28	293.20	0.47	-60.81
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004757364	0	31	-1.0	-66.44	287.81	1.23	-65.21
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004757365	0	35	-1.0	-56.48	299.03	2.83	-53.65
CC(C)CS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004757366	0	38	-1.0	-47.93	302.57	1.78	-46.15
CC(C)CS(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004757367	0	35	-1.0	-51.81	309.33	1.12	-50.69
CCN1C=NC(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004757368	0	32	-1.0	-62.66	283.36	2.13	-60.53
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004757369	0	31	-1.0	-48.57	283.30	1.73	-46.84
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757370	0	35	-1.0	-47.19	290.47	2.64	-44.55
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757371	0	30	-1.0	-46.14	276.89	2.44	-43.70
CC(C)CS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004757372	0	39	-1.0	-49.33	309.71	3.85	-45.48
CC(C)CS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004757373	0	39	-1.0	-48.29	316.79	4.21	-44.08
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004757374	0	39	0.0	-53.13	306.68	2.91	-50.22
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004757374	1	39	0.0	-53.14	306.69	2.90	-50.24
CC(C)CS(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004757375	0	36	-1.0	-44.53	304.27	3.64	-40.89
CC(C)CS(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004757376	0	38	-1.0	-51.98	328.71	3.79	-48.19
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004757377	0	32	-1.0	-51.08	285.51	0.25	-50.83
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757378	0	39	-1.0	-46.07	307.92	3.48	-42.59
CCC(CC(=O)[N-]S(=O)(=O)CC(C)C)OC	REAL250004757379	0	36	-1.0	-49.25	294.80	1.62	-47.63
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004757380	0	43	-1.0	-52.32	342.90	2.98	-49.34
CCC(CC(=O)[N-]S(=O)(=O)CC(C)C)C1CCC1	REAL250004757381	0	42	-1.0	-48.74	325.40	4.41	-44.33
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757382	0	36	-1.0	-50.98	308.22	2.82	-48.16
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757383	0	36	-1.0	-49.72	308.37	2.86	-46.86
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757384	0	34	-1.0	-51.28	299.71	3.88	-47.40
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004757385	0	40	-1.0	-50.72	305.26	3.92	-46.80
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004757386	0	35	-1.0	-43.10	291.12	2.01	-41.09
CCCC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)OC=N1	REAL250004757387	0	35	-1.0	-50.44	301.26	-0.32	-50.76
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC(C)C)=N1	REAL250004757388	0	35	-1.0	-55.95	296.69	2.31	-53.64
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004757389	0	36	-1.0	-53.33	304.48	1.28	-52.05
CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004757390	0	42	-1.0	-48.93	349.96	5.79	-43.14
C=CC1(CC(=O)[N-]S(=O)(=O)CC(C)C)CCOCC1	REAL250004757391	0	41	-1.0	-45.77	313.68	1.91	-43.86
CC(=CC1=CC=C(F)C=C1)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757392	0	37	-1.0	-49.09	316.89	4.82	-44.27
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004757393	0	33	-1.0	-59.70	286.97	1.18	-58.52
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC(C)(C)CC1	REAL250004757394	0	45	-1.0	-51.17	335.06	4.34	-46.83
CC(C)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004757395	0	35	-1.0	-48.17	291.51	1.02	-47.15
CC(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CC1C(F)(F)F	REAL250004757396	0	31	-1.0	-42.37	291.79	2.45	-39.92
CC(C)CS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004757397	0	38	-1.0	-53.39	297.77	1.71	-51.68
CC(C)CS(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004757398	0	39	-1.0	-54.57	306.82	1.08	-53.49
CC(=O)CC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCC1	REAL250004757399	0	41	-1.0	-61.96	327.03	3.90	-58.06
CC(C)CS(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004757400	0	41	-1.0	-46.79	327.87	3.32	-43.47
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004757401	0	40	-1.0	-59.11	321.82	3.82	-55.29
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCN2C=NC=C2C1	REAL250004757402	0	40	-1.0	-53.33	324.18	4.46	-48.87
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004757403	0	34	-1.0	-48.42	303.38	1.64	-46.78
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004757404	0	39	-1.0	-51.85	315.31	3.61	-48.24
CC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C12	REAL250004757405	0	36	-1.0	-57.39	303.26	3.23	-54.16
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004757406	0	32	-1.0	-59.03	283.27	1.63	-57.40
CC1=C2N=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=CN2N=C1	REAL250004757407	0	35	-1.0	-51.60	308.31	2.45	-49.15
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004757408	0	32	-1.0	-59.97	293.17	3.14	-56.83
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004757409	0	32	-1.0	-53.40	293.26	2.00	-51.40
C#CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCC1	REAL250004757410	0	38	-1.0	-52.06	311.00	4.60	-47.46
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004757411	0	34	-1.0	-46.55	292.30	0.94	-45.61
CC(C)CS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004757412	0	33	-1.0	-45.63	289.25	3.66	-41.97
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757413	0	36	-1.0	-54.48	310.52	3.10	-51.38
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757414	0	33	-1.0	-51.63	291.70	3.22	-48.41
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004757415	0	39	-1.0	-49.97	314.05	3.83	-46.14
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=NNC1=O	REAL250004757416	0	32	-1.0	-44.67	283.70	-0.97	-45.64
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004757417	0	32	-1.0	-62.22	285.14	1.20	-61.02
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC(C)C(C)C1	REAL250004757418	0	45	-1.0	-48.91	333.01	4.56	-44.35
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004757419	0	34	-1.0	-52.97	294.94	1.37	-51.60
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004757420	0	31	-1.0	-47.20	275.20	1.58	-45.62
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004757421	0	34	-1.0	-51.90	295.50	4.08	-47.82
COC(=O)C1(C(=O)[N-]S(=O)(=O)CC(C)C)CC1C	REAL250004757422	0	36	-1.0	-48.68	304.57	2.86	-45.82
CC(C)CS(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004757423	0	30	-1.0	-45.32	278.46	3.29	-42.03
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757424	0	33	-1.0	-43.69	295.37	2.09	-41.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004757425	0	38	-1.0	-52.26	324.05	0.64	-51.62
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004757426	0	35	-1.0	-52.79	302.47	4.65	-48.14
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CC=CCC1	REAL250004757427	0	41	-1.0	-52.97	328.61	2.48	-50.49
CC(C)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004757428	0	35	-1.0	-52.13	291.65	1.04	-51.09
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004757429	0	38	-1.0	-51.01	308.44	2.63	-48.38
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004757430	0	33	-1.0	-46.19	279.79	2.56	-43.63
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004757431	0	32	-1.0	-64.80	281.35	1.82	-62.98
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757432	0	45	-1.0	-49.61	354.46	5.19	-44.42
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757433	0	42	-1.0	-48.73	333.80	4.77	-43.96
CC(C)COC(C(=O)[N-]S(=O)(=O)CC(C)C)C(C)C	REAL250004757434	0	45	-1.0	-51.81	356.83	4.77	-47.04
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004757435	0	32	-1.0	-56.41	283.30	4.15	-52.26
CC(C)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004757436	0	38	-1.0	-47.72	307.52	2.04	-45.68
CC(C)CS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004757437	0	36	-1.0	-48.59	292.62	1.45	-47.14
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004757438	0	36	-1.0	-46.99	306.67	3.23	-43.76
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757439	0	32	-1.0	-55.06	290.45	4.18	-50.88
CC(C)CS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL250004757440	0	36	-1.0	-46.94	308.90	4.15	-42.79
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004757441	0	40	-1.0	-52.21	329.20	5.35	-46.86
CC(C)CS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004757442	0	38	-1.0	-48.65	297.48	1.57	-47.08
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004757443	0	35	-1.0	-53.02	285.92	1.11	-51.91
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004757444	0	38	-1.0	-49.10	307.25	1.62	-47.48
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004757445	0	34	-1.0	-49.40	291.01	3.32	-46.08
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004757446	0	34	-1.0	-63.44	297.36	1.57	-61.87
CC(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004757447	0	34	-1.0	-45.50	291.46	2.73	-42.77
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004757449	0	39	-1.0	-50.52	323.91	4.75	-45.77
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=N1	REAL250004757450	0	36	-1.0	-46.97	306.53	0.35	-46.62
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004757451	0	37	-1.0	-48.88	297.40	3.73	-45.15
CC(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004757452	0	36	-1.0	-46.73	301.85	3.30	-43.43
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=NN1C1CCC1	REAL250004757453	0	40	-1.0	-52.46	331.19	3.35	-49.11
COCCOCC=CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004757454	0	38	-1.0	-54.27	327.98	0.47	-53.80
CC1=CCC(C(=O)[N-]S(=O)(=O)CC(C)C)CC1	REAL250004757455	0	37	-1.0	-49.26	300.42	3.64	-45.62
CC[C@H](CC(=O)[N-]S(=O)(=O)CC(C)C)C(C)C	REAL250004757456	0	41	-1.0	-48.45	313.92	3.56	-44.89
CC1=C(CC(=O)[N-]S(=O)(=O)CC(C)C)SC=C1	REAL250004757457	0	33	-1.0	-48.90	294.96	3.26	-45.64
CCC(C(=O)[N-]S(=O)(=O)CC(C)C)N1C=NC=N1	REAL250004757458	0	35	-1.0	-43.81	297.48	3.37	-40.44
CC1=NN(CC(=O)[N-]S(=O)(=O)CC(C)C)C(C)=C1C	REAL250004757459	0	39	-1.0	-54.46	327.17	2.61	-51.85
C#CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCOC1	REAL250004757460	0	36	-1.0	-48.09	300.58	1.97	-46.12
CCOC1CC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758461	0	36	-1.0	-49.09	307.00	0.06	-49.03
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758462	0	33	-1.0	-45.55	284.94	0.37	-45.18
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758463	0	36	-1.0	-45.36	303.74	1.05	-44.31
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758464	0	35	-1.0	-47.75	300.28	-2.15	-49.90
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004758465	0	32	-1.0	-54.34	282.89	0.49	-53.85
C=CCSCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758466	0	33	-1.0	-50.65	298.38	1.22	-49.43
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)OC=C1	REAL250004758467	0	32	-1.0	-53.87	278.86	0.31	-53.56
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)N1C	REAL250004758468	0	36	-1.0	-56.09	300.60	2.05	-54.04
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC(C2CC2)=NN1	REAL250004758469	0	36	-1.0	-48.62	311.54	0.17	-48.45
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758470	0	35	-1.0	-49.44	303.08	1.28	-48.16
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758471	0	34	-1.0	-48.62	299.65	0.54	-48.08
O=C(COC1CCCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758472	0	39	-1.0	-53.17	320.30	1.63	-51.54
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758473	0	38	-1.0	-47.46	320.57	-1.34	-48.80
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758474	0	35	-1.0	-48.68	303.32	0.33	-48.35
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758475	0	35	-1.0	-58.14	298.62	-0.60	-58.74
CC(C)SCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758476	0	35	-1.0	-50.98	303.84	1.29	-49.69
CCCCSCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758477	0	38	-1.0	-50.21	328.56	2.24	-47.97
CSCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758478	0	29	-1.0	-50.45	264.10	-0.23	-50.68
CSCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758479	0	32	-1.0	-47.11	285.77	0.58	-46.53
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758480	0	38	-1.0	-51.42	320.43	1.77	-49.65
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758481	0	36	-1.0	-60.17	305.88	2.17	-58.00
CCCCCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758482	0	43	-1.0	-49.04	348.53	3.23	-45.81
CCCSCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758483	0	35	-1.0	-50.39	307.07	1.46	-48.93
CC(=CC(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004758484	0	36	-1.0	-51.31	298.51	2.08	-49.23
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758485	0	40	-1.0	-51.70	321.28	3.24	-48.46
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758486	0	36	-1.0	-52.71	295.64	1.95	-50.76
COC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758487	0	32	-1.0	-52.51	273.98	-0.71	-53.22
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758488	0	35	-1.0	-50.41	299.44	0.50	-49.91
CCOC(CC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758489	0	38	-1.0	-52.02	316.87	1.12	-50.90
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758490	0	41	-1.0	-53.21	337.44	1.73	-51.48
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758491	0	38	-1.0	-50.73	313.70	2.13	-48.60
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758492	0	31	-1.0	-64.92	282.57	-3.56	-68.48
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758493	0	39	-1.0	-53.58	327.39	1.87	-51.71
COC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758494	0	32	-1.0	-52.51	273.98	-0.71	-53.22
CC(CC(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004758495	0	38	-1.0	-49.01	308.81	2.16	-46.85
CC(C)OCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758496	0	35	-1.0	-52.50	295.89	0.30	-52.20
C=CCCOCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758497	0	36	-1.0	-51.76	309.92	0.92	-50.84
COCCOCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758498	0	39	-1.0	-49.37	330.19	-1.36	-50.73
O=C([N-]S(=O)(=O)C1CCOCC1)C1CNC(=O)C1	REAL250004758499	0	33	-1.0	-46.14	281.46	-3.05	-49.19
CCCOCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758500	0	35	-1.0	-52.15	297.11	0.36	-51.79
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758501	0	41	-1.0	-52.82	338.83	1.82	-51.00
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758502	0	41	-1.0	-51.91	336.18	1.65	-50.26
COCCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758503	0	38	-1.0	-48.76	317.71	-0.05	-48.81
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758504	0	39	-1.0	-52.43	330.15	1.61	-50.82
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)S1	REAL250004758505	0	31	-1.0	-52.10	286.64	-0.45	-52.55
CCC(OC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758506	0	35	-1.0	-51.28	295.00	0.17	-51.11
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758507	0	32	-1.0	-49.50	276.30	-0.11	-49.61
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CCOCC2)C=N1	REAL250004758508	0	35	-1.0	-52.72	303.86	0.11	-52.61
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758509	0	38	-1.0	-51.10	322.34	3.03	-48.07
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758510	0	37	-1.0	-51.20	295.70	1.02	-50.18
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCCCCC1	REAL250004758511	0	41	-1.0	-50.50	313.83	2.40	-48.10
COC(C)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758512	0	35	-1.0	-51.13	293.85	-0.12	-51.25
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCOCC1	REAL250004758513	0	39	-1.0	-49.63	307.95	-0.12	-49.75
CCCC(C)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758514	0	40	-1.0	-48.91	318.99	2.09	-46.82
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758515	0	43	-1.0	-49.01	336.14	2.60	-46.41
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCCOC1	REAL250004758516	0	36	-1.0	-48.50	294.10	-0.47	-48.97
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CSC=N1	REAL250004758517	0	28	-1.0	-55.92	264.26	-1.40	-57.32
CCC=C(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758518	0	35	-1.0	-52.87	291.43	1.45	-51.42
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)N=CO1	REAL250004758519	0	31	-1.0	-54.16	275.38	-2.99	-57.15
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCC1	REAL250004758520	0	38	-1.0	-51.98	303.30	1.76	-50.22
O=C([N-]S(=O)(=O)C1CCOCC1)C1=COC=N1	REAL250004758521	0	28	-1.0	-54.26	255.81	-3.80	-58.06
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758522	0	36	-1.0	-52.42	312.67	-2.94	-55.36
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758523	0	39	-1.0	-50.49	316.93	2.54	-47.95
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758524	0	43	-1.0	-49.56	339.27	2.57	-46.99
CCC(CC(=O)[N-]S(=O)(=O)C1CCOCC1)C(C)C	REAL250004758525	0	43	-1.0	-49.40	324.48	2.19	-47.21
COCC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758526	0	35	-1.0	-47.58	294.42	-0.91	-48.49
C=CCOCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758527	0	33	-1.0	-52.42	288.52	0.13	-52.29
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758528	0	35	-1.0	-54.68	301.09	0.04	-54.64
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=N1	REAL250004758529	0	35	-1.0	-52.91	304.48	0.33	-52.58
CCCCOCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758530	0	38	-1.0	-52.00	318.61	1.14	-50.86
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758531	0	39	-1.0	-48.74	311.83	0.21	-48.53
CSCC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758532	0	35	-1.0	-47.52	304.18	1.12	-46.40
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC2=CC=CC=C21	REAL250004758533	0	36	-1.0	-52.24	305.99	2.91	-49.33
CC1CCCC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004758534	0	41	-1.0	-51.17	317.42	2.31	-48.86
O=C(CCC1CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758535	0	35	-1.0	-49.43	294.04	1.71	-47.72
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758536	0	37	-1.0	-49.28	295.61	1.15	-48.13
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCSCC1	REAL250004758537	0	36	-1.0	-48.06	302.61	1.62	-46.44
CC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C(C)(C)C	REAL250004758538	0	40	-1.0	-48.27	307.51	1.47	-46.80
COC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758539	0	35	-1.0	-53.94	287.49	-0.26	-54.20
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC2CCC1O2	REAL250004758540	0	37	-1.0	-47.62	294.33	-0.33	-47.95
CCCC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758541	0	37	-1.0	-50.28	301.21	1.38	-48.90
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)N=NN1C	REAL250004758542	0	34	-1.0	-54.80	294.48	-1.55	-56.35
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758543	0	40	-1.0	-49.76	317.77	1.79	-47.97
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC=CC1	REAL250004758544	0	33	-1.0	-50.26	276.46	1.15	-49.11
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)N=CO1	REAL250004758545	0	34	-1.0	-54.75	295.28	-2.23	-56.98
CSCCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758546	0	38	-1.0	-48.41	328.77	2.12	-46.29
O=C(CC1CCOC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758547	0	36	-1.0	-49.41	295.14	-0.59	-50.00
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758548	0	41	-1.0	-51.23	317.41	2.33	-48.90
CC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1=CC=CO1	REAL250004758549	0	35	-1.0	-53.10	301.77	1.56	-51.54
O=C(CC1CCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758550	0	35	-1.0	-50.15	288.84	1.44	-48.71
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758551	0	40	-1.0	-47.72	308.46	1.62	-46.10
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758552	0	34	-1.0	-50.42	289.76	0.61	-49.81
CC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CCCC1	REAL250004758553	0	41	-1.0	-51.08	322.81	2.51	-48.57
CCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758554	0	35	-1.0	-52.55	293.65	1.38	-51.17
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758555	0	32	-1.0	-52.53	286.60	1.28	-51.25
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004758556	0	35	-1.0	-54.70	300.78	1.14	-53.56
O=C(CCC1CCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758557	0	38	-1.0	-49.64	310.77	2.18	-47.46
C=CCOCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758558	0	39	-1.0	-51.17	330.97	0.71	-50.46
O=C([N-]S(=O)(=O)C1CCOCC1)C1=COCC1	REAL250004758559	0	31	-1.0	-51.78	268.67	-0.76	-52.54
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1CCOCC1	REAL250004758560	0	31	-1.0	-44.03	280.67	0.50	-43.53
CC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004758561	0	35	-1.0	-50.66	290.77	1.46	-49.20
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758562	0	35	-1.0	-50.36	303.07	1.12	-49.24
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758563	0	43	-1.0	-51.61	327.97	2.24	-49.37
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758564	0	34	-1.0	-56.01	290.43	0.49	-55.52
CCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004758565	0	38	-1.0	-52.83	304.77	1.64	-51.19
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1(C)C	REAL250004758566	0	41	-1.0	-51.29	320.86	2.29	-49.00
CCOCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758567	0	35	-1.0	-47.33	296.57	-0.63	-47.96
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758568	0	39	-1.0	-50.73	316.37	0.16	-50.57
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004758569	0	35	-1.0	-51.84	286.17	1.20	-50.64
C=CCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758570	0	35	-1.0	-49.32	296.85	1.45	-47.87
O=C(COC1CCOC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758571	0	37	-1.0	-51.76	310.92	-0.96	-52.72
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC12CCCC2	REAL250004758572	0	39	-1.0	-52.96	316.72	2.59	-50.37
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC(F)(F)C1	REAL250004758573	0	32	-1.0	-45.21	280.89	0.83	-44.38
CCCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758574	0	38	-1.0	-53.13	315.32	2.12	-51.01
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758575	0	43	-1.0	-52.72	327.57	1.97	-50.75
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CCCC1	REAL250004758576	0	33	-1.0	-53.46	278.96	1.29	-52.17
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758577	0	33	-1.0	-59.13	287.72	1.29	-57.84
O=C(C=C1CCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758578	0	33	-1.0	-53.11	280.09	1.35	-51.76
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758579	0	39	-1.0	-53.56	315.05	1.22	-52.34
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCO1	REAL250004758580	0	36	-1.0	-52.69	295.64	-0.46	-53.15
CCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)COC1	REAL250004758581	0	36	-1.0	-51.12	296.12	-0.72	-51.84
COCC(C)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758582	0	38	-1.0	-50.21	312.21	-0.22	-50.43
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758583	0	34	-1.0	-50.34	295.77	0.58	-49.76
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758584	0	38	-1.0	-52.82	313.12	3.10	-49.72
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCNC(=O)C1	REAL250004758585	0	36	-1.0	-49.68	300.00	-2.07	-51.75
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758586	0	34	-1.0	-51.01	289.80	0.57	-50.44
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758587	0	38	-1.0	-50.95	305.11	1.96	-48.99
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC12CCC2	REAL250004758588	0	36	-1.0	-52.08	298.75	2.09	-49.99
CCC(CC)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758589	0	40	-1.0	-49.69	315.53	1.93	-47.76
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CN=CC(F)=C1	REAL250004758590	0	31	-1.0	-47.12	279.95	0.06	-47.06
CCCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004758591	0	41	-1.0	-53.35	326.27	2.41	-50.94
CCC(=CC(=O)[N-]S(=O)(=O)C1CCOCC1)CC	REAL250004758592	0	38	-1.0	-50.59	310.80	2.05	-48.54
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758593	0	34	-1.0	-51.69	294.98	0.64	-51.05
CC1CCC(CC(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004758594	0	41	-1.0	-49.95	324.25	2.60	-47.35
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004758595	0	39	-1.0	-52.37	316.23	2.58	-49.79
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758596	0	38	-1.0	-53.18	306.86	1.73	-51.45
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCSC1	REAL250004758597	0	33	-1.0	-45.80	283.76	0.95	-44.85
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758598	0	34	-1.0	-52.75	296.32	0.57	-52.18
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758598	1	34	-1.0	-54.97	297.06	0.14	-54.83
CC1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004758599	0	35	-1.0	-51.67	288.02	1.28	-50.39
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758600	0	35	-1.0	-55.35	303.99	1.16	-54.19
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758601	0	37	-1.0	-46.96	312.84	0.64	-46.32
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758602	0	39	-1.0	-49.42	325.23	2.84	-46.58
CSC=CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758603	0	30	-1.0	-50.57	276.69	0.24	-50.33
CCC1CCC(C(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004758604	0	39	-1.0	-55.34	319.16	1.40	-53.94
CCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCC1	REAL250004758605	0	41	-1.0	-50.96	314.78	2.93	-48.03
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758606	0	37	-1.0	-55.77	308.40	1.18	-54.59
O=C([N-]S(=O)(=O)C1CCOCC1)C(C1CC1)C1CC1	REAL250004758607	0	39	-1.0	-49.47	319.08	3.38	-46.09
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758608	0	35	-1.0	-50.70	288.04	1.32	-49.38
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)N=C1	REAL250004758609	0	34	-1.0	-56.78	295.84	0.51	-56.27
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004758610	0	35	-1.0	-52.82	303.60	1.32	-51.50
CCCC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C(C)C	REAL250004758611	0	43	-1.0	-49.29	330.99	3.11	-46.18
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758612	0	43	-1.0	-49.68	336.28	3.34	-46.34
O=C([N-]S(=O)(=O)C1CCOCC1)C1SCCS1	REAL250004758613	0	31	-1.0	-52.13	285.83	1.09	-51.04
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758614	0	38	-1.0	-48.29	313.07	-0.27	-48.56
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758615	0	32	-1.0	-51.65	281.68	0.49	-51.16
CSC(C)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758616	0	35	-1.0	-51.33	301.60	1.11	-50.22
COCCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758617	0	39	-1.0	-51.72	327.49	0.41	-51.31
CCC(SC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758618	0	35	-1.0	-48.22	304.41	1.12	-47.10
CC1(OCC(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004758619	0	39	-1.0	-53.76	318.11	1.40	-52.36
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCCCO1	REAL250004758620	0	36	-1.0	-54.12	295.29	0.60	-53.52
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004758621	0	36	-1.0	-53.51	297.20	1.96	-51.55
CCC(C)OCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758622	0	38	-1.0	-52.84	316.66	1.10	-51.74
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758623	0	35	-1.0	-50.70	288.04	1.32	-49.38
O=C([N-]S(=O)(=O)C1CCOCC1)C12CCC(CC1)C2	REAL250004758624	0	39	-1.0	-53.29	309.45	2.17	-51.12
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCCCS1	REAL250004758625	0	36	-1.0	-52.98	303.97	1.63	-51.35
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)COC1	REAL250004758626	0	33	-1.0	-47.25	278.07	-1.50	-48.75
CC1CCCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758627	0	38	-1.0	-51.73	304.73	1.85	-49.88
COCCCOCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758628	0	39	-1.0	-53.76	330.79	-0.57	-54.33
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758629	0	38	-1.0	-53.07	309.92	0.69	-52.38
COCCCC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758630	0	41	-1.0	-49.34	334.88	0.45	-48.89
CSC(C)CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758631	0	38	-1.0	-50.54	323.51	1.88	-48.66
C#CCCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758632	0	36	-1.0	-49.21	311.32	2.18	-47.03
COCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758633	0	36	-1.0	-54.48	301.91	0.58	-53.90
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C(C)=N1	REAL250004758634	0	36	-1.0	-46.60	306.77	0.33	-46.27
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)OC=N1	REAL250004758635	0	31	-1.0	-50.72	273.65	-3.05	-53.77
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004758636	0	34	-1.0	-51.55	295.64	-2.31	-53.86
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758637	0	28	-1.0	-42.84	272.87	0.49	-42.35
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758638	0	37	-1.0	-49.54	317.16	1.38	-48.16
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758639	0	36	-1.0	-46.44	310.98	-2.64	-49.08
CC(C(=O)[N-]S(=O)(=O)C1CCOCC1)=C1CCCC1	REAL250004758640	0	39	-1.0	-53.58	313.76	2.73	-50.85
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758641	0	37	-1.0	-48.53	317.32	1.36	-47.17
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758642	0	37	-1.0	-52.41	316.51	1.39	-51.02
C#CCOCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758643	0	34	-1.0	-48.08	302.35	-0.08	-48.16
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758644	0	43	-1.0	-49.99	327.70	2.27	-47.72
CC1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCO1	REAL250004758645	0	39	-1.0	-49.67	309.23	0.13	-49.54
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004758646	0	38	-1.0	-51.02	305.61	1.89	-49.13
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC=[N+]([O-])C=C1	REAL250004758647	0	32	-1.0	-49.86	285.97	0.37	-49.49
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CN=CN=C1	REAL250004758648	0	30	-1.0	-46.51	268.46	-0.21	-46.72
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758649	0	40	-1.0	-51.92	311.63	1.50	-50.42
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC12CCOC2	REAL250004758650	0	37	-1.0	-53.61	307.41	-0.02	-53.63
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CCOCC1	REAL250004758651	0	34	-1.0	-52.32	285.62	-0.44	-52.76
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758652	0	35	-1.0	-49.66	303.99	1.09	-48.57
CC#CCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758653	0	36	-1.0	-51.85	311.64	2.36	-49.49
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCOC1	REAL250004758654	0	36	-1.0	-52.61	294.10	-0.78	-53.39
O=C([N-]S(=O)(=O)C1CCOCC1)C1C=CCCC1	REAL250004758655	0	36	-1.0	-50.79	294.56	1.82	-48.97
O=C(CN1CCOCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758656	0	38	-1.0	-49.26	307.41	-2.67	-51.93
COC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004758657	0	36	-1.0	-50.16	295.53	-0.40	-50.56
CC(=O)NCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758658	0	32	-1.0	-47.04	279.72	-2.98	-50.02
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758659	0	31	-1.0	-46.56	280.65	-0.09	-46.65
CN1CCOCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758660	0	38	-1.0	-49.69	307.59	-2.93	-52.62
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCOC1	REAL250004758661	0	39	-1.0	-53.48	309.18	0.02	-53.46
C#CCCCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758662	0	39	-1.0	-50.93	332.82	2.97	-47.96
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004758663	0	41	-1.0	-51.36	324.60	2.39	-48.97
COC(C)CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758664	0	38	-1.0	-50.58	315.75	-0.05	-50.63
C[C@H](C(=O)[N-]S(=O)(=O)C1CCOCC1)C1=CC=CC=C1	REAL250004758665	0	38	-1.0	-51.31	317.86	2.87	-48.44
C[C@@H](C(=O)[N-]S(=O)(=O)C1CCOCC1)C1=CC=CC=C1	REAL250004758666	0	38	-1.0	-51.30	317.85	2.86	-48.44
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758667	0	40	-1.0	-49.43	313.62	1.78	-47.65
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758668	0	41	-1.0	-51.14	338.34	0.88	-50.26
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758669	0	36	-1.0	-52.04	304.82	-0.27	-52.31
C=CCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004758670	0	39	-1.0	-51.28	316.53	2.87	-48.41
COC1(CC(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004758671	0	39	-1.0	-52.99	314.14	0.35	-52.64
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758672	0	39	-1.0	-47.90	310.96	0.19	-47.71
C#CCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758673	0	33	-1.0	-50.95	289.82	1.40	-49.55
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758674	0	37	-1.0	-52.41	316.51	1.39	-51.02
CC1(CC(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758675	0	35	-1.0	-49.40	291.85	1.38	-48.02
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758676	0	36	-1.0	-49.97	311.49	1.19	-48.78
CCC(C)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758677	0	37	-1.0	-48.97	297.49	1.33	-47.64
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCCC1	REAL250004758678	0	41	-1.0	-51.45	316.46	2.22	-49.23
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758679	0	34	-1.0	-54.26	296.10	0.72	-53.54
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004758680	0	36	-1.0	-51.02	308.54	-0.82	-51.84
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=CO1	REAL250004758681	0	32	-1.0	-54.97	283.20	0.50	-54.47
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758682	0	32	-1.0	-57.30	279.99	-1.19	-58.49
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758683	0	41	-1.0	-50.46	316.60	2.18	-48.28
CC1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)CO1	REAL250004758684	0	36	-1.0	-50.52	296.21	-0.55	-51.07
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758685	0	34	-1.0	-50.11	288.30	0.66	-49.45
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758686	0	35	-1.0	-50.01	298.48	0.76	-49.25
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CCCCCC1	REAL250004758687	0	39	-1.0	-54.03	309.53	2.57	-51.46
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758688	0	32	-1.0	-50.80	281.67	0.32	-50.48
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758689	0	34	-1.0	-48.14	297.13	-0.89	-49.03
COC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C(C)C	REAL250004758690	0	38	-1.0	-51.96	312.51	0.77	-51.19
CN1CCC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1=O	REAL250004758691	0	36	-1.0	-56.60	302.92	-0.67	-57.27
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758692	0	41	-1.0	-51.96	319.62	2.24	-49.72
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CNC(=O)C1	REAL250004758693	0	36	-1.0	-54.35	300.91	-2.52	-56.87
O=C([N-]S(=O)(=O)C1CCOCC1)C1(F)CCCC1	REAL250004758694	0	35	-1.0	-49.60	290.90	1.27	-48.33
CCC1=NC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=CO1	REAL250004758695	0	34	-1.0	-54.07	299.28	-2.30	-56.37
O=C(CC1C=CCCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758696	0	39	-1.0	-51.71	313.07	2.50	-49.21
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758697	0	36	-1.0	-58.59	307.12	0.80	-57.79
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758698	0	41	-1.0	-50.51	318.51	2.39	-48.12
CC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1=CC=CC=C1	REAL250004758699	0	38	-1.0	-51.34	317.98	2.83	-48.51
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC=NC=N1	REAL250004758700	0	30	-1.0	-50.68	269.39	-0.32	-51.00
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758701	0	37	-1.0	-58.00	317.50	1.14	-56.86
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCC(F)C1	REAL250004758702	0	35	-1.0	-52.77	290.97	1.34	-51.43
O=C([N-]S(=O)(=O)C1CCOCC1)C1(F)CCC1	REAL250004758703	0	32	-1.0	-48.95	274.07	0.70	-48.25
CCOCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758704	0	39	-1.0	-56.76	329.33	0.67	-56.09
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004758705	0	39	-1.0	-55.51	312.46	1.53	-53.98
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758706	0	43	-1.0	-52.21	333.12	2.25	-49.96
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1C[C@@H]1C(F)F	REAL250004758707	0	32	-1.0	-52.99	285.91	1.11	-51.88
CCCCC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758708	0	40	-1.0	-50.17	322.71	2.16	-48.01
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758709	0	31	-1.0	-45.89	272.51	-1.47	-47.36
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCCOCC1	REAL250004758710	0	39	-1.0	-50.79	306.70	0.16	-50.63
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758711	0	38	-1.0	-52.30	303.58	0.44	-51.86
O=C([N-]S(=O)(=O)C1CCOCC1)C1=NC=CS1	REAL250004758712	0	28	-1.0	-51.98	264.99	-1.28	-53.26
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=C(C#N)O1	REAL250004758713	0	33	-1.0	-44.59	299.99	0.97	-43.62
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758714	0	35	-1.0	-41.04	293.52	0.75	-40.29
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758715	0	38	-1.0	-54.50	305.91	0.34	-54.16
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCC(F)(F)C1	REAL250004758716	0	35	-1.0	-51.04	296.83	1.42	-49.62
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCOCC1)[NH+](C)C	REAL250004758717	0	43	0.0	-42.11	320.72	1.61	-40.50
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCOCC1)N(C)C	REAL250004758717	1	42	-1.0	-48.37	323.11	-0.27	-48.64
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=CO1	REAL250004758718	0	35	-1.0	-53.42	300.76	1.21	-52.21
O=C(CC1CCCOC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758719	0	39	-1.0	-51.35	311.76	0.23	-51.12
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758720	0	36	-1.0	-50.85	311.32	-0.47	-51.32
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=CN1C	REAL250004758721	0	36	-1.0	-59.25	303.75	1.75	-57.50
CC1COCCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758722	0	39	-1.0	-51.06	307.96	-0.08	-51.14
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=NS1	REAL250004758723	0	31	-1.0	-54.74	285.49	-0.06	-54.80
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758724	0	37	-1.0	-51.56	316.46	1.41	-50.15
CSC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004758725	0	36	-1.0	-49.31	309.57	1.72	-47.59
O=C(CCC(F)F)[N-]S(=O)(=O)C1CCOCC1	REAL250004758726	0	31	-1.0	-48.39	275.20	0.37	-48.02
CC=C(CC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758727	0	35	-1.0	-53.13	292.44	1.40	-51.73
O=C(CC1OCCCO1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758728	0	37	-1.0	-51.61	306.24	-0.29	-51.90
O=C(CC1OCCO1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758729	0	34	-1.0	-52.26	288.05	-1.19	-53.45
COC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004758730	0	36	-1.0	-53.53	301.17	0.92	-52.61
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=CC=N1	REAL250004758731	0	34	-1.0	-50.87	295.33	0.60	-50.27
CC(C)(C(=O)[N-]S(=O)(=O)C1CCOCC1)C(F)F	REAL250004758732	0	34	-1.0	-46.67	291.09	0.71	-45.96
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1C#N	REAL250004758733	0	33	-1.0	-52.11	301.32	-0.44	-52.55
COC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCC1	REAL250004758734	0	39	-1.0	-50.79	310.48	0.20	-50.59
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758735	0	37	-1.0	-58.25	319.74	2.55	-55.70
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758736	0	41	-1.0	-51.31	326.43	1.89	-49.42
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758737	0	36	-1.0	-49.54	295.38	-0.63	-50.17
O=C([N-]S(=O)(=O)C1CCOCC1)C1=C(Cl)OC=C1	REAL250004758738	0	29	-1.0	-52.17	275.97	0.23	-51.94
CSC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758739	0	33	-1.0	-49.65	295.91	1.24	-48.41
CCC(C)CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758740	0	40	-1.0	-49.46	319.83	2.05	-47.41
O=C([N-]S(=O)(=O)C1CCOCC1)C1=C2CCCC2=CO1	REAL250004758741	0	36	-1.0	-56.84	306.37	1.59	-55.25
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758742	0	39	-1.0	-50.98	312.44	0.14	-50.84
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758743	0	36	-1.0	-50.76	300.48	-0.65	-51.41
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004758744	0	38	-1.0	-50.92	302.73	1.65	-49.27
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=CS1	REAL250004758745	0	32	-1.0	-54.40	291.58	1.46	-52.94
CC1=COC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1C	REAL250004758746	0	35	-1.0	-54.21	300.24	0.99	-53.22
O=C(COC(F)F)[N-]S(=O)(=O)C1CCOCC1	REAL250004758747	0	29	-1.0	-49.93	265.36	-1.05	-50.98
COCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004758748	0	39	-1.0	-54.17	317.57	0.75	-53.42
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=N1	REAL250004758749	0	31	-1.0	-52.14	277.30	-2.19	-54.33
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758750	0	35	-1.0	-55.09	305.15	1.12	-53.97
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758751	0	38	-1.0	-48.27	321.25	1.58	-46.69
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC=CCC1	REAL250004758752	0	39	-1.0	-50.35	311.31	2.16	-48.19
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=CS1	REAL250004758753	0	32	-1.0	-52.31	286.67	1.36	-50.95
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1CCOCC1	REAL250004758754	0	39	-1.0	-49.89	312.53	2.66	-47.23
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758755	0	36	-1.0	-47.43	311.97	1.17	-46.26
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758756	0	35	-1.0	-51.62	294.33	1.56	-50.06
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC1(F)F	REAL250004758757	0	29	-1.0	-48.84	264.44	0.31	-48.53
CC(C)(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CCC1	REAL250004758758	0	41	-1.0	-52.12	319.98	2.27	-49.85
O=C(CSC(F)F)[N-]S(=O)(=O)C1CCOCC1	REAL250004758759	0	29	-1.0	-48.24	277.25	0.17	-48.07
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758760	0	41	-1.0	-51.80	333.12	2.90	-48.90
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758761	0	37	-1.0	-48.05	310.05	-0.02	-48.07
CC(C)CCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758762	0	40	-1.0	-49.48	323.10	2.17	-47.31
O=C([N-]S(=O)(=O)C1CCOCC1)C1=NSC=C1	REAL250004758763	0	28	-1.0	-54.15	263.54	-0.87	-55.02
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758764	0	41	-1.0	-52.08	325.81	2.56	-49.52
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758765	0	34	-1.0	-54.88	301.62	0.79	-54.09
CCC(C)=CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758766	0	35	-1.0	-51.00	292.21	1.35	-49.65
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758767	0	37	-1.0	-52.69	310.59	0.07	-52.62
O=C([N-]S(=O)(=O)C1CCOCC1)C1=NN2CCCC2=C1	REAL250004758768	0	36	-1.0	-62.88	306.25	0.28	-62.60
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758769	0	41	-1.0	-52.15	317.75	2.61	-49.54
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=C(C#N)N1	REAL250004758770	0	34	-1.0	-49.50	304.04	0.37	-49.13
O=C([N-]S(=O)(=O)C1CCOCC1)C1=C2CCCN2N=C1	REAL250004758771	0	36	-1.0	-56.48	306.68	0.26	-56.22
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758772	0	35	-1.0	-50.01	290.23	0.93	-49.08
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758773	0	37	-1.0	-57.15	304.50	1.12	-56.03
O=C(CSC1CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758774	0	33	-1.0	-50.75	296.03	1.51	-49.24
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1C[C@@H]1C1CC1	REAL250004758775	0	36	-1.0	-51.99	305.11	2.41	-49.58
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=N1	REAL250004758776	0	34	-1.0	-52.28	299.11	-1.35	-53.63
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758777	0	37	-1.0	-57.22	316.70	-3.69	-60.91
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758778	0	38	-1.0	-50.89	310.63	1.63	-49.26
CCC1CC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758779	0	35	-1.0	-50.69	288.75	1.54	-49.15
CC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C(C)(F)F	REAL250004758780	0	34	-1.0	-55.47	289.14	0.75	-54.72
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758781	0	34	-1.0	-46.50	293.84	-0.63	-47.13
N#CCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758782	0	32	-1.0	-53.11	283.39	0.62	-52.49
O=C([N-]S(=O)(=O)C1CCOCC1)C(F)=C1CCCC1	REAL250004758783	0	36	-1.0	-49.91	301.66	2.02	-47.89
N#CC1(CC(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758784	0	33	-1.0	-57.86	288.91	0.96	-56.90
CC1=CSC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758785	0	32	-1.0	-53.09	291.37	1.37	-51.72
CCCC(OC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758786	0	38	-1.0	-51.58	316.63	0.92	-50.66
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=N1	REAL250004758787	0	32	-1.0	-60.43	282.41	-0.56	-60.99
O=C([N-]S(=O)(=O)C1CCOCC1)C1=C(F)C=CS1	REAL250004758788	0	29	-1.0	-57.25	274.83	0.76	-56.49
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758789	0	41	-1.0	-50.56	328.33	0.25	-50.31
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758790	0	38	-1.0	-51.51	315.72	2.38	-49.13
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CN=CS1	REAL250004758791	0	28	-1.0	-51.19	264.70	-1.16	-52.35
COC(C)(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004758792	0	39	-1.0	-49.09	310.12	0.21	-48.88
CC1=NC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C(C)O1	REAL250004758793	0	34	-1.0	-54.70	295.78	-2.29	-56.99
O=C(CCCC1CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758794	0	38	-1.0	-49.50	315.53	2.49	-47.01
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758795	0	36	-1.0	-54.40	312.30	0.36	-54.04
CC(C)(CC(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004758796	0	41	-1.0	-47.39	317.82	2.43	-44.96
O=C([N-]S(=O)(=O)C1CCOCC1)C1(F)CCCCC1	REAL250004758797	0	38	-1.0	-49.69	307.83	1.87	-47.82
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=N1	REAL250004758798	0	32	-1.0	-53.27	295.36	0.18	-53.09
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCCSC1	REAL250004758799	0	36	-1.0	-47.80	302.89	1.64	-46.16
CC1CC1CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758800	0	35	-1.0	-50.08	293.24	1.59	-48.49
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)N=N1	REAL250004758801	0	31	-1.0	-54.10	277.91	-2.04	-56.14
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758802	0	32	-1.0	-53.80	277.69	1.29	-52.51
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOCC2)C=N1	REAL250004758803	0	37	-1.0	-51.18	317.38	1.18	-50.00
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758804	0	36	-1.0	-49.46	304.93	1.62	-47.84
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758805	0	41	-1.0	-53.18	329.37	0.09	-53.09
O=C([N-]S(=O)(=O)C1CCOCC1)C1(F)CCOC1	REAL250004758806	0	33	-1.0	-47.81	281.11	-1.32	-49.13
O=C([N-]S(=O)(=O)C1CCOCC1)C1(CCF)CC1	REAL250004758807	0	35	-1.0	-49.44	300.41	1.49	-47.95
CC(C)(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004758808	0	38	-1.0	-51.69	304.89	1.83	-49.86
CC1(CC(=O)[N-]S(=O)(=O)C2CCOCC2)CCCC1	REAL250004758809	0	41	-1.0	-48.95	318.63	2.40	-46.55
N#CCCCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758810	0	38	-1.0	-54.64	326.39	2.18	-52.46
CCOC1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004758811	0	39	-1.0	-53.48	322.94	0.60	-52.88
CC1CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758812	0	39	-1.0	-53.25	315.14	2.59	-50.66
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)N=N1	REAL250004758813	0	33	-1.0	-54.72	291.08	-0.62	-55.34
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004758814	0	37	-1.0	-55.52	299.11	-0.22	-55.74
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758815	0	43	-1.0	-49.10	344.60	2.95	-46.15
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCCO1	REAL250004758816	0	39	-1.0	-50.14	308.57	0.29	-49.85
CC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CCC1	REAL250004758817	0	38	-1.0	-50.92	308.12	1.97	-48.95
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758818	0	37	-1.0	-48.16	305.60	2.08	-46.08
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758819	0	41	-1.0	-53.46	326.73	1.34	-52.12
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758820	0	35	-1.0	-60.60	300.86	0.09	-60.51
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758821	0	43	-1.0	-50.69	335.90	2.56	-48.13
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)N(C)N=C1	REAL250004758822	0	35	-1.0	-49.72	295.86	0.59	-49.13
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758823	0	41	-1.0	-48.26	325.83	0.34	-47.92
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCC(F)CC1	REAL250004758824	0	38	-1.0	-47.83	309.45	2.00	-45.83
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=N1	REAL250004758825	0	37	-1.0	-57.37	316.67	1.28	-56.09
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)N=C1C	REAL250004758826	0	37	-1.0	-58.11	313.04	1.03	-57.08
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758827	0	35	-1.0	-48.48	301.99	1.61	-46.87
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004758828	0	31	-1.0	-45.47	280.40	0.52	-44.95
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC2C=CC1C2	REAL250004758829	0	37	-1.0	-51.61	299.36	2.12	-49.49
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758830	0	41	-1.0	-51.74	333.88	1.43	-50.31
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCC2CC2C1	REAL250004758831	0	39	-1.0	-50.85	310.22	2.57	-48.28
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC12CC2	REAL250004758832	0	33	-1.0	-51.91	283.89	1.63	-50.28
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1(F)F	REAL250004758833	0	32	-1.0	-50.36	282.04	1.00	-49.36
O=C([N-]S(=O)(=O)C1CCOCC1)C(F)=C1CCC1	REAL250004758834	0	33	-1.0	-50.75	286.40	1.43	-49.32
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758835	0	41	-1.0	-50.19	319.26	2.44	-47.75
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCCC(F)C1	REAL250004758836	0	38	-1.0	-50.40	307.88	1.94	-48.46
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1(F)Cl	REAL250004758837	0	32	-1.0	-46.19	292.09	1.33	-44.86
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1F	REAL250004758838	0	32	-1.0	-55.76	275.95	0.89	-54.87
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758839	0	38	-1.0	-49.54	306.65	1.45	-48.09
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC2(CCC2)C1	REAL250004758840	0	39	-1.0	-51.23	316.52	2.51	-48.72
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=N1	REAL250004758841	0	35	-1.0	-60.67	303.72	0.30	-60.37
O=C([N-]S(=O)(=O)C1CCOCC1)C1(F)CC1	REAL250004758842	0	29	-1.0	-48.39	258.10	0.22	-48.17
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758843	0	39	-1.0	-52.09	319.95	2.60	-49.49
COC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758844	0	33	-1.0	-49.45	281.80	-0.65	-50.10
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCC(=O)C1	REAL250004758845	0	34	-1.0	-47.44	287.94	0.35	-47.09
COCC1(CC(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758846	0	39	-1.0	-49.97	324.63	0.45	-49.52
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2CCOCC2)=N1	REAL250004758847	0	35	-1.0	-59.42	302.96	0.12	-59.30
O=C([N-]S(=O)(=O)C1CCOCC1)C1(CF)CCC1	REAL250004758848	0	35	-1.0	-46.92	289.84	1.22	-45.70
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004758849	0	33	-1.0	-51.00	293.96	0.15	-50.85
N#CCCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758850	0	35	-1.0	-49.77	304.89	1.40	-48.37
O=C([N-]S(=O)(=O)C1CCOCC1)C1(CF)CC1	REAL250004758851	0	32	-1.0	-47.24	275.86	0.92	-46.32
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758852	0	36	-1.0	-53.45	308.01	1.96	-51.49
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758853	0	41	-1.0	-50.81	323.93	2.52	-48.29
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1C[C@H]1C1CCC1	REAL250004758854	0	39	-1.0	-52.37	321.09	2.91	-49.46
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004758855	0	40	-1.0	-51.62	314.36	2.59	-49.03
O=C([N-]S(=O)(=O)C1CCOCC1)[C@]12C[C@H]1COC2	REAL250004758856	0	34	-1.0	-49.14	287.66	-0.58	-49.72
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758857	0	40	-1.0	-51.51	317.19	1.79	-49.72
CC(=CC(=O)[N-]S(=O)(=O)C1CCOCC1)C(C)(C)C	REAL250004758858	0	41	-1.0	-51.60	325.04	2.24	-49.36
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC2CC2C1	REAL250004758859	0	36	-1.0	-50.46	293.35	1.91	-48.55
CC(=CC(=O)[N-]S(=O)(=O)C1CCOCC1)C1=CC=CO1	REAL250004758860	0	36	-1.0	-50.72	310.42	1.70	-49.02
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCCC2CC21	REAL250004758861	0	39	-1.0	-51.15	310.29	2.44	-48.71
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)C1CCOCC1	REAL250004758862	0	35	-1.0	-50.34	306.08	1.85	-48.49
CC1=C(CC(=O)[N-]S(=O)(=O)C2CCOCC2)OC=C1	REAL250004758863	0	35	-1.0	-52.45	302.23	1.14	-51.31
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CN=C2CCCN12	REAL250004758864	0	36	-1.0	-58.13	306.35	1.16	-56.97
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758865	0	40	-1.0	-48.63	328.00	2.14	-46.49
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758866	0	38	-1.0	-50.41	303.53	1.66	-48.75
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758867	0	39	-1.0	-55.45	311.16	1.50	-53.95
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758868	0	35	-1.0	-48.77	302.82	1.62	-47.15
O=C(COCC(F)F)[N-]S(=O)(=O)C1CCOCC1	REAL250004758869	0	32	-1.0	-57.78	288.63	-0.14	-57.92
CCCC=CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758870	0	35	-1.0	-51.51	297.21	1.48	-50.03
O=C([N-]S(=O)(=O)C1CCOCC1)C1=NC=CC=C1F	REAL250004758871	0	31	-1.0	-60.86	278.95	-0.06	-60.92
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758872	0	32	-1.0	-54.54	280.15	0.32	-54.22
COCC(OC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758873	0	36	-1.0	-50.04	307.99	-1.41	-51.45
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758874	0	41	-1.0	-52.02	338.32	1.90	-50.12
COC1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004758875	0	36	-1.0	-50.07	301.02	-0.35	-50.42
CCOC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004758876	0	39	-1.0	-53.94	323.21	1.87	-52.07
CC(CF)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758877	0	31	-1.0	-44.64	267.57	0.11	-44.53
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CN(C2CC2)N=C1	REAL250004758878	0	36	-1.0	-53.30	312.60	0.99	-52.31
O=C(CC1=CSC=N1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758879	0	31	-1.0	-54.62	284.42	-0.47	-55.09
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1COC(=O)N1	REAL250004758880	0	31	-1.0	-49.17	273.34	-4.04	-53.21
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758881	0	35	-1.0	-50.18	301.79	1.90	-48.28
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758881	1	36	0.0	-45.63	305.22	2.42	-43.21
CCOC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004758882	0	39	-1.0	-50.87	317.45	0.57	-50.30
COC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CCC1	REAL250004758883	0	39	-1.0	-52.61	321.81	1.50	-51.11
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004758884	0	34	-1.0	-50.14	287.50	-0.49	-50.63
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004758885	0	36	-1.0	-50.99	295.47	1.95	-49.04
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC2(CC2)C1	REAL250004758886	0	36	-1.0	-50.72	300.01	2.05	-48.67
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758887	0	35	-1.0	-53.70	302.91	0.27	-53.43
CCOC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C(C)C	REAL250004758888	0	41	-1.0	-51.76	329.15	2.21	-49.55
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758889	0	38	-1.0	-47.71	309.48	-1.38	-49.09
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758890	0	31	-1.0	-48.36	275.04	-0.30	-48.66
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758891	0	34	-1.0	-48.69	296.52	0.43	-48.26
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004758892	0	36	-1.0	-50.87	313.44	1.94	-48.93
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758893	0	38	-1.0	-47.28	313.64	-1.52	-48.80
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1CCC(=O)O1	REAL250004758894	0	32	-1.0	-52.08	279.26	0.52	-51.56
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758895	0	34	-1.0	-49.34	293.20	-1.42	-50.76
O=C([N-]S(=O)(=O)C1CCOCC1)C12CC1CCCC2	REAL250004758896	0	39	-1.0	-53.72	310.51	2.49	-51.23
O=C([N-]S(=O)(=O)C1CCOCC1)C1(C(F)F)CCC1	REAL250004758897	0	35	-1.0	-47.76	295.98	1.31	-46.45
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758898	0	38	-1.0	-54.31	309.34	0.67	-53.64
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC(C2CC2)C1	REAL250004758899	0	39	-1.0	-52.28	319.67	2.81	-49.47
O=C([N-]S(=O)(=O)C1CCOCC1)C1(F)CCOCC1	REAL250004758900	0	36	-1.0	-48.72	299.15	-0.50	-49.22
CC1C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1C1CC1	REAL250004758901	0	39	-1.0	-51.02	318.65	2.89	-48.13
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCCC12CC2	REAL250004758902	0	39	-1.0	-52.57	314.60	2.43	-50.14
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758903	0	38	-1.0	-47.22	312.75	1.07	-46.15
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC=CN=N1	REAL250004758904	0	30	-1.0	-54.39	269.43	-1.22	-55.61
CC1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C(C)O1	REAL250004758905	0	39	-1.0	-48.38	317.92	0.28	-48.10
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC2CC1C1CC12	REAL250004758906	0	40	-1.0	-51.58	304.24	2.55	-49.03
COCC=CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758907	0	33	-1.0	-52.74	287.98	-1.02	-53.76
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=CO1	REAL250004758908	0	30	-1.0	-47.52	282.10	0.21	-47.31
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758909	0	31	-1.0	-55.34	274.28	-0.43	-55.77
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758910	0	39	-1.0	-52.41	320.54	2.86	-49.55
CN1N=NC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=N1	REAL250004758911	0	30	-1.0	-53.49	272.23	-2.64	-56.13
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004758912	0	34	-1.0	-52.71	298.34	-2.04	-54.75
CC1=COC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758913	0	32	-1.0	-53.89	282.87	0.36	-53.53
O=C(CC1CCNC1=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758914	0	36	-1.0	-64.55	299.92	-1.14	-65.69
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758915	0	35	-1.0	-51.64	296.84	-2.84	-54.48
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)NC=N1	REAL250004758916	0	32	-1.0	-51.87	277.68	-0.31	-52.18
CCCC(CC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758917	0	40	-1.0	-49.42	314.78	2.58	-46.84
O=C([N-]S(=O)(=O)C1CCOCC1)C1C2(CC2)C12CC2	REAL250004758918	0	37	-1.0	-53.49	316.38	3.12	-50.37
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCC=CCC1	REAL250004758919	0	39	-1.0	-50.28	309.12	2.42	-47.86
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC(F)(F)C1	REAL250004758920	0	35	-1.0	-45.64	297.41	1.28	-44.36
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC(=O)N1	REAL250004758921	0	36	-1.0	-48.40	302.19	-2.15	-50.55
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758922	0	39	-1.0	-50.17	325.43	3.18	-46.99
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758923	0	38	-1.0	-47.07	302.89	1.53	-45.54
O=C(COC1CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758924	0	33	-1.0	-53.19	285.86	0.38	-52.81
CC1COC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004758925	0	36	-1.0	-54.27	297.47	0.44	-53.83
C=C1CCC(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758926	0	39	-1.0	-50.25	315.46	2.36	-47.89
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC=NN1C1CC1	REAL250004758927	0	36	-1.0	-51.62	308.87	1.58	-50.04
CC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CCCO1	REAL250004758928	0	39	-1.0	-56.08	312.72	1.11	-54.97
O=C([N-]S(=O)(=O)C1CCOCC1)C1(C2CC2)CCC1	REAL250004758929	0	39	-1.0	-51.83	311.11	2.60	-49.23
O=C([N-]S(=O)(=O)C1CCOCC1)C1(C2CC2)CC1	REAL250004758930	0	36	-1.0	-51.36	295.60	2.31	-49.05
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758931	0	35	-1.0	-57.29	306.69	0.82	-56.47
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758932	0	39	-1.0	-51.51	313.17	2.32	-49.19
C#CCSCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758933	0	31	-1.0	-51.89	291.34	1.18	-50.71
O=C([N-]S(=O)(=O)C1CCOCC1)C1=NC=CC=N1	REAL250004758934	0	30	-1.0	-60.42	270.02	-0.93	-61.35
O=C([N-]S(=O)(=O)C1CCOCC1)C1C2CCC(=O)C21	REAL250004758935	0	35	-1.0	-48.45	289.34	0.91	-47.54
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758936	0	39	-1.0	-49.65	326.56	0.89	-48.76
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758937	0	31	-1.0	-48.64	275.91	-0.24	-48.88
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758938	0	33	-1.0	-46.67	291.86	-0.48	-47.15
O=C([N-]S(=O)(=O)C1CCOCC1)[C@]12C[C@H]1CCC2	REAL250004758939	0	36	-1.0	-53.60	296.71	1.96	-51.64
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758940	0	36	-1.0	-60.58	315.40	2.32	-58.26
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758941	0	39	-1.0	-50.28	312.88	2.52	-47.76
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=CCC1	REAL250004758942	0	36	-1.0	-51.40	296.32	1.69	-49.71
CCCCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758943	0	41	-1.0	-53.44	336.82	2.90	-50.54
CC1=CC(CC(=O)[N-]S(=O)(=O)C2CCOCC2)=NO1	REAL250004758944	0	34	-1.0	-57.60	297.09	0.55	-57.05
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758945	0	34	-1.0	-51.12	297.86	0.55	-50.57
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758946	0	38	-1.0	-48.21	310.91	1.86	-46.35
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758947	0	39	-1.0	-48.16	318.11	0.25	-47.91
CC(C)(CC(=O)[N-]S(=O)(=O)C1CCOCC1)C(F)F	REAL250004758948	0	37	-1.0	-45.93	304.21	1.30	-44.63
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758949	0	36	-1.0	-51.63	305.22	-0.25	-51.88
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC=C(F)O1	REAL250004758950	0	29	-1.0	-47.32	267.41	-0.21	-47.53
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCCCC1F	REAL250004758951	0	38	-1.0	-53.74	306.72	1.93	-51.81
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C(C)=C1	REAL250004758952	0	37	-1.0	-56.00	311.89	1.13	-54.87
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC=CC1	REAL250004758953	0	36	-1.0	-50.56	296.19	1.63	-48.93
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CCOCC2)COC1	REAL250004758954	0	39	-1.0	-51.58	308.63	-0.35	-51.93
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=C1C	REAL250004758955	0	37	-1.0	-57.89	313.13	1.07	-56.82
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=N1	REAL250004758956	0	36	-1.0	-52.54	317.29	0.88	-51.66
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CCOCC2)N=N1	REAL250004758957	0	34	-1.0	-62.71	296.96	-1.09	-63.80
C[C@@H](C(=O)[N-]S(=O)(=O)C1CCOCC1)N1C=NN=N1	REAL250004758958	0	33	-1.0	-50.26	289.36	-0.69	-50.95
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758959	0	35	-1.0	-50.08	300.65	-2.35	-52.43
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004758960	0	37	-1.0	-51.17	302.95	0.21	-50.96
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758961	0	41	-1.0	-49.63	334.05	2.85	-46.78
COC1CCCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758962	0	39	-1.0	-56.10	316.20	0.54	-55.56
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC2CCCC21	REAL250004758963	0	39	-1.0	-51.07	305.48	2.35	-48.72
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CCCOCC1	REAL250004758964	0	37	-1.0	-52.40	301.44	0.31	-52.09
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758965	0	35	-1.0	-52.22	305.74	1.11	-51.11
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC=C(C2CC2)O1	REAL250004758966	0	36	-1.0	-54.48	314.38	2.09	-52.39
CC1(CCC(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758967	0	38	-1.0	-49.68	310.38	2.07	-47.61
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCC1F	REAL250004758968	0	32	-1.0	-49.95	274.27	0.76	-49.19
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004758969	0	40	-1.0	-54.07	316.02	2.98	-51.09
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758970	0	36	-1.0	-53.00	310.87	2.87	-50.13
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758971	0	34	-1.0	-49.50	297.06	0.33	-49.17
COC1(CC(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004758972	0	36	-1.0	-53.67	301.57	0.86	-52.81
CC1=NSC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004758973	0	31	-1.0	-48.38	286.29	-0.08	-48.46
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1C[C@H]1CF	REAL250004758974	0	32	-1.0	-53.64	279.46	0.97	-52.67
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758975	0	34	-1.0	-45.13	286.47	0.62	-44.51
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC=CCO1	REAL250004758976	0	34	-1.0	-53.54	286.99	0.52	-53.02
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758977	0	35	-1.0	-48.20	295.38	1.53	-46.67
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758978	0	38	-1.0	-49.44	318.20	2.10	-47.34
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758979	0	30	-1.0	-45.64	272.42	0.59	-45.05
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758980	0	38	-1.0	-50.32	318.83	-0.41	-50.73
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1CCOCC1	REAL250004758981	0	33	-1.0	-51.47	291.63	0.51	-50.96
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758982	0	30	-1.0	-58.40	268.40	0.42	-57.98
C=C(C)CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758983	0	35	-1.0	-49.05	296.96	1.33	-47.72
CCC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C(C)C	REAL250004758984	0	40	-1.0	-48.45	309.17	2.37	-46.08
N#CC1=CN(CC(=O)[N-]S(=O)(=O)C2CCOCC2)N=C1	REAL250004758985	0	33	-1.0	-52.28	302.41	0.25	-52.03
CC(=CC(=O)[N-]S(=O)(=O)C1CCOCC1)C(C)C	REAL250004758986	0	38	-1.0	-51.11	309.02	1.84	-49.27
O=C(CCC1=CON=C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004758987	0	34	-1.0	-48.12	297.31	0.56	-47.56
O=C([N-]S(=O)(=O)C1CCOCC1)C1C2CCOCC21	REAL250004758988	0	37	-1.0	-52.33	304.75	0.29	-52.04
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758989	0	36	-1.0	-47.74	296.78	-0.42	-48.16
CC(C(=O)[N-]S(=O)(=O)C1CCOCC1)=C1CC1	REAL250004758990	0	33	-1.0	-53.37	285.82	1.71	-51.66
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)OC=N1	REAL250004758991	0	34	-1.0	-51.09	295.13	-2.32	-53.41
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)N=CS1	REAL250004758992	0	31	-1.0	-55.53	282.54	-0.63	-56.16
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004758993	0	41	-1.0	-52.00	323.32	2.09	-49.91
CSC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C(C)C	REAL250004758994	0	38	-1.0	-48.43	319.97	2.02	-46.41
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC(F)C1	REAL250004758995	0	32	-1.0	-47.59	274.26	0.76	-46.83
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=CC(C)=N1	REAL250004758996	0	37	-1.0	-51.56	316.93	1.21	-50.35
CCC(F)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758997	0	31	-1.0	-48.51	269.01	0.15	-48.36
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004758998	0	38	-1.0	-52.19	307.16	1.84	-50.35
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004758999	0	36	-1.0	-59.83	305.67	0.99	-58.84
C#CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCC1	REAL250004759000	0	37	-1.0	-52.36	309.11	2.18	-50.18
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC(C#N)C1	REAL250004759001	0	36	-1.0	-47.63	302.70	1.28	-46.35
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759002	0	41	-1.0	-51.34	329.51	0.93	-50.41
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759003	0	35	-1.0	-50.84	301.20	-0.13	-50.97
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCO1	REAL250004759004	0	34	-1.0	-51.16	285.69	-0.03	-51.19
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759005	0	36	-1.0	-56.04	301.25	2.52	-53.52
NC(=O)CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759006	0	32	-1.0	-49.75	278.72	-3.83	-53.58
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759007	0	36	-1.0	-50.81	303.73	-2.12	-52.93
N#CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC12CCC2	REAL250004759008	0	37	-1.0	-47.34	318.54	2.33	-45.01
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC1F	REAL250004759009	0	29	-1.0	-54.90	257.64	0.22	-54.68
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759010	0	30	-1.0	-51.03	271.25	-1.46	-52.49
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759011	0	38	-1.0	-49.43	314.74	2.11	-47.32
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759012	0	37	-1.0	-51.24	319.57	1.08	-50.16
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC(=O)C1	REAL250004759013	0	37	-1.0	-46.34	306.03	0.85	-45.49
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759014	0	43	-1.0	-50.04	337.02	2.70	-47.34
O=C([N-]S(=O)(=O)C1CCOCC1)C1C(F)(F)C12CC2	REAL250004759015	0	33	-1.0	-50.21	296.89	1.78	-48.43
O=C(C=CC1CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759016	0	33	-1.0	-52.02	286.49	1.57	-50.45
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759017	0	34	-1.0	-49.89	292.74	-3.33	-53.22
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=C1F	REAL250004759018	0	32	-1.0	-52.48	288.88	-0.62	-53.10
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1(F)F	REAL250004759019	0	35	-1.0	-48.48	297.98	1.40	-47.08
O=C([N-]S(=O)(=O)C1CCOCC1)C(F)CC1CC1	REAL250004759020	0	35	-1.0	-48.61	300.80	1.75	-46.86
O=C([N-]S(=O)(=O)C1CCOCC1)C1COC(=O)N1	REAL250004759021	0	31	-1.0	-49.14	273.43	-4.05	-53.19
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1COC(=O)N1	REAL250004759022	0	31	-1.0	-49.16	273.49	-4.08	-53.24
CCC(CC(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004759023	0	41	-1.0	-49.03	326.62	2.74	-46.29
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759024	0	36	-1.0	-53.32	302.28	2.27	-51.05
O=C(CCOC1CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759025	0	36	-1.0	-47.42	306.93	0.15	-47.27
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759026	0	34	-1.0	-51.52	303.22	1.16	-50.36
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004759027	0	34	-1.0	-48.05	299.07	-2.49	-50.54
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC(F)C1	REAL250004759028	0	35	-1.0	-52.26	292.93	1.27	-50.99
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004759029	0	41	-1.0	-52.23	323.57	2.39	-49.84
CCSC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759030	0	35	-1.0	-52.07	304.12	1.23	-50.84
O=C(CC1COCCO1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759031	0	37	-1.0	-53.75	305.92	-0.73	-54.48
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004759032	0	41	-1.0	-51.51	325.27	2.36	-49.15
CC(CC(=O)[N-]S(=O)(=O)C1CCOCC1)C(F)F	REAL250004759033	0	34	-1.0	-48.06	290.67	0.89	-47.17
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C(C)C=N1	REAL250004759034	0	37	-1.0	-49.85	311.51	1.22	-48.63
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=NC(C)=N1	REAL250004759035	0	36	-1.0	-52.26	312.91	0.23	-52.03
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=NS1	REAL250004759036	0	31	-1.0	-46.56	281.70	0.15	-46.41
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759037	0	34	-1.0	-52.96	303.09	-0.49	-53.45
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759038	0	35	-1.0	-52.71	308.47	-0.13	-52.84
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=N1	REAL250004759039	0	33	-1.0	-67.07	303.14	0.03	-67.04
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=N1	REAL250004759040	0	34	-1.0	-63.55	298.72	0.91	-62.64
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759041	0	33	-1.0	-49.91	297.87	0.48	-49.43
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759042	0	37	-1.0	-48.56	305.95	1.40	-47.16
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759043	0	32	-1.0	-47.42	292.37	1.19	-46.23
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759044	0	41	-1.0	-50.60	325.06	2.63	-47.97
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759045	0	41	-1.0	-49.63	332.15	3.00	-46.63
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004759046	0	41	0.0	-42.23	315.94	1.82	-40.41
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004759046	1	41	0.0	-54.78	322.04	1.70	-53.08
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759047	0	41	-1.0	-47.36	323.39	2.23	-45.13
CCC(CC(=O)[N-]S(=O)(=O)C1CCOCC1)OC	REAL250004759048	0	38	-1.0	-51.76	309.21	0.75	-51.01
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759049	0	37	-1.0	-44.42	306.60	0.76	-43.66
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759050	0	38	-1.0	-51.92	313.27	2.15	-49.77
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CCOCC2)=N1	REAL250004759051	0	37	-1.0	-56.67	312.03	1.09	-55.58
CC12CC(C(=O)[N-]S(=O)(=O)C3CCOCC3)(C1)CO2	REAL250004759052	0	37	-1.0	-49.29	307.13	-0.20	-49.49
O=C([N-]S(=O)(=O)C1CCOCC1)C12CC(C1)CO2	REAL250004759053	0	34	-1.0	-53.29	285.07	-0.68	-53.97
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1CC=CCC1	REAL250004759054	0	36	-1.0	-50.31	294.94	1.81	-48.50
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759055	0	34	-1.0	-50.12	291.57	0.52	-49.60
C#CCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCC1	REAL250004759056	0	40	-1.0	-53.62	320.05	3.16	-50.46
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004759057	0	41	-1.0	-52.09	328.83	2.59	-49.50
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759058	0	33	-1.0	-48.52	290.57	0.37	-48.15
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759059	0	35	-1.0	-42.84	298.50	0.73	-42.11
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759060	0	36	-1.0	-53.00	310.87	2.87	-50.13
CC12CC(C(=O)[N-]S(=O)(=O)C3CCOCC3)(C1)OC2	REAL250004759061	0	37	-1.0	-53.04	306.83	-0.15	-53.19
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004759062	0	35	-1.0	-47.40	295.21	1.31	-46.09
CCSCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759063	0	32	-1.0	-50.74	285.57	0.66	-50.08
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004759064	0	36	-1.0	-55.00	298.26	0.64	-54.36
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004759065	0	34	-1.0	-56.35	305.81	2.96	-53.39
O=C([N-]S(=O)(=O)C1CCOCC1)C12CCC(CO1)C2	REAL250004759066	0	37	-1.0	-53.90	301.29	-0.09	-53.99
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC2(CC2F)C1	REAL250004759067	0	36	-1.0	-49.62	306.37	2.11	-47.51
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759068	0	36	-1.0	-46.28	306.80	1.52	-44.76
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759069	0	39	-1.0	-50.30	312.88	2.52	-47.78
CC1=CCC(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004759070	0	39	-1.0	-50.49	315.78	2.44	-48.05
CC[C@H](CC(=O)[N-]S(=O)(=O)C1CCOCC1)C(C)C	REAL250004759071	0	43	-1.0	-49.69	329.12	2.33	-47.36
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1CCOCC1	REAL250004759072	0	36	-1.0	-51.10	294.52	2.06	-49.04
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759073	0	37	-1.0	-53.62	311.09	0.25	-53.37
CCC=CC=CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759074	0	36	-1.0	-52.00	310.89	2.15	-49.85
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759075	0	36	-1.0	-50.28	296.96	1.89	-48.39
O=C(CCCCCF)[N-]S(=O)(=O)C1CCOCC1	REAL250004759076	0	37	-1.0	-50.41	312.12	1.80	-48.61
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC(=O)CO1	REAL250004759077	0	32	-1.0	-51.19	279.79	-1.10	-52.29
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759078	0	33	-1.0	-51.96	290.88	-1.24	-53.20
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759079	0	34	-1.0	-50.95	295.31	-1.32	-52.27
O=C([N-]S(=O)(=O)C1CCOCC1)[C@]12C[C@H]1[C@H](F)C2	REAL250004759080	0	33	-1.0	-54.64	286.50	1.47	-53.17
O=C([N-]S(=O)(=O)C1CCOCC1)C1=NC=C(F)C=N1	REAL250004759081	0	30	-1.0	-53.24	276.46	-0.86	-54.10
CC1=NN(CC(=O)[N-]S(=O)(=O)C2CCOCC2)N=N1	REAL250004759082	0	33	-1.0	-52.29	293.24	-1.59	-53.88
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759083	0	39	-1.0	-50.38	314.70	2.74	-47.64
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CCCOC1	REAL250004759084	0	34	-1.0	-51.82	285.61	-0.43	-52.25
C=CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004759085	0	36	-1.0	-52.53	296.08	1.92	-50.61
O=C([N-]S(=O)(=O)C1CCOCC1)C12CCC(C1)OC2	REAL250004759086	0	37	-1.0	-50.05	300.99	-0.22	-50.27
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CCOCC3)C[C@H]12	REAL250004759087	0	36	-1.0	-53.08	299.55	1.98	-51.10
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759088	0	35	-1.0	-50.76	306.02	1.09	-49.67
O=C([N-]S(=O)(=O)C1CCOCC1)C1COC(=O)O1	REAL250004759089	0	30	-1.0	-51.12	269.53	-0.30	-51.42
CC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CCOC1	REAL250004759090	0	39	-1.0	-47.84	313.51	-0.03	-47.87
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759091	0	32	-1.0	-52.51	273.86	-0.66	-53.17
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004759092	0	36	-1.0	-52.05	290.20	1.77	-50.28
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004759093	0	34	-1.0	-57.24	295.89	0.54	-56.70
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759094	0	39	-1.0	-54.69	317.56	0.92	-53.77
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=NN1C	REAL250004759095	0	35	-1.0	-61.20	301.74	-0.08	-61.28
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C2	REAL250004759096	0	40	-1.0	-50.71	329.98	3.04	-47.67
CCCOCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759097	0	41	-1.0	-50.86	339.56	0.94	-49.92
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCOCC3)C[C@@H]12	REAL250004759098	0	37	-1.0	-57.02	313.28	0.35	-56.67
O=C([N-]S(=O)(=O)C1CCOCC1)C1=C(C2CC2)C=CO1	REAL250004759099	0	36	-1.0	-56.31	308.65	1.78	-54.53
CC1(CC(=O)[N-]S(=O)(=O)C2CCOCC2)CCCO1	REAL250004759100	0	39	-1.0	-54.17	312.08	1.02	-53.15
O=C([N-]S(=O)(=O)C1CCOCC1)C1C2C3CC1C(=O)C32	REAL250004759101	0	36	-1.0	-59.79	302.53	1.46	-58.33
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759102	0	39	-1.0	-50.36	321.20	2.83	-47.53
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759103	0	43	-1.0	-50.45	336.59	2.54	-47.91
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1CC1(F)F	REAL250004759104	0	29	-1.0	-49.69	262.92	0.35	-49.34
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1CC1(F)F	REAL250004759105	0	29	-1.0	-49.58	262.93	0.35	-49.23
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCOCC3)C[C@@H]12	REAL250004759106	0	36	-1.0	-53.64	300.83	2.02	-51.62
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1CCC(=O)O1	REAL250004759107	0	32	-1.0	-56.54	279.28	0.59	-55.95
O=C([N-]S(=O)(=O)C1CCOCC1)C(F)C1CCC1	REAL250004759108	0	35	-1.0	-48.82	291.01	1.40	-47.42
O=C([N-]S(=O)(=O)C1CCOCC1)C(F)C1CCOC1	REAL250004759109	0	36	-1.0	-46.63	297.87	-0.58	-47.21
O=C([N-]S(=O)(=O)C1CCOCC1)C12CC(C1)OC2	REAL250004759110	0	34	-1.0	-49.21	285.29	-0.83	-50.04
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2CCOCC2)[C@H]1C	REAL250004759111	0	35	-1.0	-52.45	292.30	1.48	-50.97
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759112	0	35	-1.0	-49.54	304.91	1.71	-47.83
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759113	0	36	-1.0	-50.40	291.60	-0.69	-51.09
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC=C2CCC2=C1	REAL250004759114	0	36	-1.0	-57.04	306.23	3.15	-53.89
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1C[C@@H]1C(F)F	REAL250004759115	0	32	-1.0	-55.99	274.59	0.99	-55.00
N#CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC(=O)C1	REAL250004759116	0	32	-1.0	-42.22	289.77	-0.10	-42.32
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759117	0	38	-1.0	-51.25	317.05	1.41	-49.84
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759118	0	37	-1.0	-53.01	307.50	1.09	-51.92
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=CCCC1	REAL250004759119	0	39	-1.0	-50.84	311.20	2.25	-48.59
O=C([N-]S(=O)(=O)C1CCOCC1)C1(C2CCC2)CC1	REAL250004759120	0	39	-1.0	-53.86	313.31	2.70	-51.16
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759121	0	37	-1.0	-49.17	306.54	1.43	-47.74
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759122	0	31	-1.0	-55.03	275.90	1.24	-53.79
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759123	0	39	-1.0	-52.98	320.33	-2.32	-55.30
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004759124	0	41	0.0	-57.22	326.16	1.84	-55.38
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759125	0	37	-1.0	-49.82	304.69	1.12	-48.70
N#CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC2CC2C1	REAL250004759126	0	37	-1.0	-46.41	314.04	2.06	-44.35
C#CCOCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759127	0	31	-1.0	-54.30	281.40	0.09	-54.21
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004759128	0	31	-1.0	-52.56	274.44	1.23	-51.33
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1CC(=O)N1	REAL250004759129	0	30	-1.0	-49.38	265.37	-4.26	-53.64
O=C([N-]S(=O)(=O)C1CCOCC1)C1=COC(Cl)=C1	REAL250004759130	0	29	-1.0	-49.47	278.35	0.29	-49.18
O=C([N-]S(=O)(=O)C1CCOCC1)C1C2C3CC1CC32	REAL250004759131	0	37	-1.0	-53.12	298.49	2.31	-50.81
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004759132	0	36	-1.0	-52.00	303.03	2.05	-49.95
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=CN1C	REAL250004759133	0	36	-1.0	-62.02	306.91	1.77	-60.25
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004759134	0	31	-1.0	-51.21	277.68	-2.88	-54.09
CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1[N+](=O)[O-]	REAL250004759135	0	25	-1.0	-45.49	251.36	2.36	-43.13
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1=CC=CO1	REAL250004759136	0	21	-1.0	-44.55	248.62	-1.21	-45.76
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1CC1	REAL250004759137	0	21	-1.0	-41.77	239.08	-0.72	-42.49
CC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759138	0	26	-1.0	-40.24	266.79	-0.13	-40.37
CCCCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759139	0	29	-1.0	-40.17	293.06	0.83	-39.34
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1=COC=C1	REAL250004759140	0	21	-1.0	-44.68	248.94	-1.22	-45.90
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1CCC1	REAL250004759141	0	24	-1.0	-41.64	255.29	-0.21	-41.85
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1CCCC1	REAL250004759142	0	27	-1.0	-41.70	272.93	0.39	-41.31
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759143	0	29	-1.0	-39.23	281.75	0.39	-38.84
CCOCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759144	0	24	-1.0	-42.79	263.14	-1.15	-43.94
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759145	0	24	-1.0	-42.37	257.89	-0.19	-42.56
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759146	0	29	-1.0	-40.40	289.13	0.56	-39.84
COCCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759147	0	27	-1.0	-41.93	283.73	-1.66	-43.59
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759148	0	27	-1.0	-43.43	283.36	-0.46	-43.89
CC1CC1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759149	0	24	-1.0	-42.18	260.46	-0.04	-42.22
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759150	0	29	-1.0	-40.64	283.37	1.03	-39.61
CSCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759151	0	21	-1.0	-41.35	251.62	-1.07	-42.42
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759152	0	26	-1.0	-41.12	267.23	-0.20	-41.32
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759153	0	26	-1.0	-41.43	268.99	-0.30	-41.73
CC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759154	0	23	-1.0	-40.54	249.11	-0.84	-41.38
CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759155	0	26	-1.0	-40.33	271.56	0.05	-40.28
CCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759156	0	23	-1.0	-40.20	250.06	-0.74	-40.94
O=C(CC1CC1)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759157	0	24	-1.0	-40.73	259.50	0.04	-40.69
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759158	0	24	-1.0	-43.06	261.51	-1.42	-44.48
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759159	0	24	-1.0	-43.06	261.51	-1.42	-44.48
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759160	0	27	-1.0	-43.14	283.41	-0.42	-43.56
CCCOCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759161	0	27	-1.0	-42.65	284.63	-0.35	-43.00
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759162	0	27	-1.0	-42.19	282.65	-0.57	-42.76
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759163	0	29	-1.0	-42.13	283.22	0.18	-41.95
COC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759164	0	27	-1.0	-42.49	281.37	-0.87	-43.36
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759165	0	27	-1.0	-43.30	279.57	0.68	-42.62
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1=COC=N1	REAL250004759166	0	20	-1.0	-45.84	243.45	-4.70	-50.54
COCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759167	0	27	-1.0	-38.84	281.95	-1.74	-40.58
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759168	0	25	-1.0	-42.97	276.04	-0.58	-43.55
C=CCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759169	0	24	-1.0	-39.94	262.87	-0.17	-40.11
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759170	0	27	-1.0	-40.34	281.68	0.83	-39.51
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759171	0	29	-1.0	-40.60	283.13	0.36	-40.24
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759172	0	27	-1.0	-44.39	275.01	-0.97	-45.36
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759173	0	29	-1.0	-41.03	288.73	0.56	-40.47
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1CC=CC1	REAL250004759174	0	25	-1.0	-41.22	264.14	0.29	-40.93
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759175	0	27	-1.0	-41.16	276.46	0.57	-40.59
CCC=CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759176	0	24	-1.0	-42.37	263.23	-0.14	-42.51
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)CC1	REAL250004759177	0	27	-1.0	-43.38	281.34	0.48	-42.90
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1=COCC1	REAL250004759178	0	23	-1.0	-42.74	256.32	-1.63	-44.37
CC(C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1)C1CC1	REAL250004759179	0	27	-1.0	-41.64	278.41	0.60	-41.04
CCOCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759180	0	27	-1.0	-38.67	284.09	-1.46	-40.13
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)CCC1	REAL250004759181	0	27	-1.0	-42.88	274.45	0.35	-42.53
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759182	0	27	-1.0	-40.22	284.37	0.61	-39.61
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1=CCCC1	REAL250004759183	0	25	-1.0	-44.14	266.61	0.38	-43.76
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759184	0	25	-1.0	-44.08	267.74	0.50	-43.58
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759185	0	24	-1.0	-43.42	258.99	-0.13	-43.55
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)C1	REAL250004759186	0	27	-1.0	-41.64	275.03	0.38	-41.26
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)CC1	REAL250004759187	0	24	-1.0	-42.39	258.78	-0.05	-42.44
CSC=CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759188	0	22	-1.0	-41.66	264.22	-0.59	-42.25
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759189	0	27	-1.0	-42.02	275.69	0.49	-41.53
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759190	0	27	-1.0	-41.97	275.68	0.49	-41.48
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)COC1	REAL250004759191	0	25	-1.0	-38.66	265.81	-2.37	-41.03
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759192	0	24	-1.0	-39.12	266.94	-3.81	-42.93
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759193	0	25	-1.0	-41.82	277.34	0.57	-41.25
CC1(CC(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)CC1	REAL250004759194	0	27	-1.0	-40.79	279.56	0.52	-40.27
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759195	0	29	-1.0	-40.14	285.02	0.53	-39.61
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759196	0	24	-1.0	-42.22	260.46	-0.04	-42.26
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759197	0	24	-1.0	-42.18	260.45	-0.04	-42.22
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1(F)CCC1	REAL250004759198	0	24	-1.0	-40.41	261.75	-0.19	-40.60
CCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759199	0	20	-1.0	-40.00	228.56	-1.50	-41.50
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759200	0	27	-1.0	-43.91	279.97	0.56	-43.35
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759201	0	27	-1.0	-42.32	281.87	0.72	-41.60
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759202	0	27	-1.0	-42.28	279.57	0.57	-41.71
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759203	0	27	-1.0	-41.20	277.76	0.09	-41.11
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759204	0	27	-1.0	-41.96	276.39	0.72	-41.24
N#CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759205	0	24	-1.0	-44.45	270.91	-0.22	-44.67
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759206	0	27	-1.0	-40.94	280.88	0.71	-40.23
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1CC12CC2	REAL250004759207	0	25	-1.0	-42.98	271.53	0.75	-42.23
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)CC1F	REAL250004759208	0	24	-1.0	-46.29	263.47	0.07	-46.22
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1(F)CC1	REAL250004759209	0	21	-1.0	-40.28	245.74	-0.67	-40.95
COC1(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)CC1	REAL250004759210	0	25	-1.0	-41.99	271.27	-1.82	-43.81
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1(CF)CC1	REAL250004759211	0	24	-1.0	-45.27	262.97	0.35	-44.92
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759212	0	27	-1.0	-42.14	284.73	0.64	-41.50
CC(CF)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759213	0	23	-1.0	-36.36	255.09	-0.72	-37.08
COCC=CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759214	0	25	-1.0	-43.24	275.50	-1.86	-45.10
O=C(COC1CC1)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759215	0	25	-1.0	-43.68	273.50	-0.37	-44.05
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1CCC1F	REAL250004759216	0	24	-1.0	-40.42	261.92	-0.13	-40.55
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)[C@@H]1C[C@H]1CF	REAL250004759217	0	24	-1.0	-42.60	267.05	0.09	-42.51
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759218	0	22	-1.0	-37.48	260.08	-0.29	-37.77
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759219	0	22	-1.0	-49.24	256.06	-0.42	-49.66
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759220	0	27	-1.0	-40.03	284.52	0.50	-39.53
CC(C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1)=C1CC1	REAL250004759221	0	25	-1.0	-44.18	273.46	0.82	-43.36
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1CC(F)C1	REAL250004759222	0	24	-1.0	-41.96	261.93	-0.12	-42.08
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759223	0	23	-1.0	-39.38	256.53	-0.69	-40.07
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759224	0	24	-1.0	-41.75	266.24	-4.67	-46.42
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1CC1F	REAL250004759225	0	21	-1.0	-37.84	245.87	-0.62	-38.46
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759226	0	25	-1.0	-42.59	274.12	0.68	-41.91
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759227	0	24	-1.0	-42.22	260.46	-0.04	-42.26
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759228	0	24	-1.0	-43.09	261.50	-1.42	-44.51
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)[C@H]1C	REAL250004759229	0	27	-1.0	-41.35	268.74	0.49	-40.86
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759230	0	23	-1.0	-44.89	268.92	-0.62	-45.51
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004759231	0	23	-1.0	-43.76	261.95	0.45	-43.31
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)[C@H]1CC(=O)N1	REAL250004759232	0	22	-1.0	-40.70	253.03	-5.14	-45.84
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O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1=CC=CN=C1	REAL250004759234	0	33	-1.0	-50.32	302.34	3.50	-46.82
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1=CC=CO1	REAL250004759235	0	31	-1.0	-52.65	289.79	3.18	-49.47
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC1	REAL250004759236	0	31	-1.0	-49.78	280.26	3.66	-46.12
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CC(C)CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759238	0	36	-1.0	-47.83	307.96	4.20	-43.63
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CCCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759240	0	39	-1.0	-48.11	334.23	5.20	-42.91
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CC1=C(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C=CO1	REAL250004759242	0	34	-1.0	-51.96	308.11	3.93	-48.03
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CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759248	0	39	-1.0	-46.70	322.93	4.67	-42.03
CCOCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759249	0	34	-1.0	-50.92	304.31	3.09	-47.83
CC(C)=CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759250	0	34	-1.0	-50.41	298.89	4.12	-46.29
CC(C)CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759251	0	39	-1.0	-48.38	330.30	4.93	-43.45
CN1C=C(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C=N1	REAL250004759252	0	34	-1.0	-52.02	311.78	2.97	-49.05
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CN1C=CC=C1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759255	0	35	-1.0	-54.04	311.44	5.12	-48.92
CSC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759256	0	34	-1.0	-50.40	311.25	3.88	-46.52
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COCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759258	0	37	-1.0	-49.89	324.91	2.71	-47.18
CCOC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759259	0	37	-1.0	-51.67	324.54	3.80	-47.87
CCOCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759260	0	40	-1.0	-49.91	346.76	3.67	-46.24
CC(C)OCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759261	0	40	-1.0	-46.63	345.54	3.65	-42.98
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759262	0	35	-1.0	-58.15	312.71	3.72	-54.43
O=C(COCC1CC1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759263	0	38	-1.0	-51.43	335.98	4.67	-46.76
O=C(CC1CCCC1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759264	0	40	-1.0	-49.13	332.93	5.47	-43.66
CC1CC1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759265	0	34	-1.0	-50.38	301.63	4.33	-46.05
CCC(CC)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759266	0	39	-1.0	-48.44	324.54	5.40	-43.04
CCCCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759267	0	42	-1.0	-48.06	355.73	5.98	-42.08
CC(=O)NCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759268	0	37	-1.0	-55.47	330.24	1.20	-54.27
O=C(CC1CCCO1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759269	0	38	-1.0	-54.41	325.84	3.89	-50.52
CCOC1CC1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759270	0	38	-1.0	-48.23	335.82	3.56	-44.67
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759271	0	37	-1.0	-46.87	328.97	1.39	-45.48
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)O1	REAL250004759272	0	34	-1.0	-53.45	311.70	4.00	-49.45
C=CCSCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759273	0	35	-1.0	-49.44	327.08	4.76	-44.68
CC1=C(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)OC=C1	REAL250004759274	0	34	-1.0	-53.02	307.68	3.82	-49.20
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759275	0	37	-1.0	-49.22	325.81	2.86	-46.36
CSCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759276	0	31	-1.0	-49.24	292.80	3.30	-45.94
CCC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759277	0	36	-1.0	-49.01	308.41	4.17	-44.84
CSCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759278	0	34	-1.0	-46.10	314.47	4.11	-41.99
CC(C)(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759279	0	36	-1.0	-49.19	310.17	4.08	-45.11
CC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759280	0	33	-1.0	-48.35	290.29	3.54	-44.81
CCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759281	0	36	-1.0	-48.22	312.73	4.42	-43.80
CCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759282	0	33	-1.0	-48.11	291.24	3.64	-44.47
O=C(CC1CC1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759283	0	34	-1.0	-48.77	300.67	4.41	-44.36
CC(=CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC1	REAL250004759284	0	38	-1.0	-50.38	327.33	5.57	-44.81
O=C(C=C1CCCC1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759285	0	38	-1.0	-52.14	325.17	5.45	-46.69
COC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759286	0	34	-1.0	-51.19	302.44	2.88	-48.31
CCOC(CC)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759287	0	40	-1.0	-50.76	345.56	4.66	-46.10
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759288	0	40	-1.0	-49.81	342.40	5.68	-44.13
COC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759289	0	34	-1.0	-51.19	302.44	2.88	-48.31
CC(CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC1	REAL250004759290	0	40	-1.0	-48.00	337.62	5.66	-42.34
CC(C)OCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759291	0	37	-1.0	-51.27	324.59	3.83	-47.44
C=CCCOCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759292	0	38	-1.0	-50.55	338.62	4.46	-46.09
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1CNC(=O)C1	REAL250004759293	0	35	-1.0	-45.29	310.27	0.45	-44.84
CCCOCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759294	0	37	-1.0	-50.79	325.81	3.89	-46.90
COCCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759295	0	40	-1.0	-47.73	346.41	3.49	-44.24
CCC(OC)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759296	0	37	-1.0	-50.11	324.01	3.66	-46.45
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759297	0	34	-1.0	-48.12	306.30	3.43	-44.69
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COC(C)CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759299	0	37	-1.0	-50.11	322.55	3.42	-46.69
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C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759532	0	38	-1.0	-51.52	322.26	2.79	-48.73
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759533	0	33	-1.0	-53.65	304.71	4.73	-48.92
C#CCOCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759534	0	33	-1.0	-52.95	310.10	3.63	-49.32
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759535	0	33	-1.0	-51.47	303.12	4.78	-46.69
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@H]1CC(=O)N1	REAL250004759536	0	32	-1.0	-47.58	294.69	-0.41	-47.99
O=C(C=CC1CCC1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004759537	0	38	-1.0	-50.86	331.74	5.59	-45.27
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)O1	REAL250004759538	0	33	-1.0	-50.23	306.49	0.62	-49.61
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C1CC1	REAL250004759539	0	41	-1.0	-49.71	341.89	3.73	-45.98
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004759540	0	46	-1.0	-48.06	369.60	4.32	-43.74
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004759541	0	44	-1.0	-50.19	357.55	4.22	-45.97
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)COCC	REAL250004759542	0	44	-1.0	-50.78	365.94	3.29	-47.49
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004759543	0	44	-1.0	-50.69	360.63	4.23	-46.46
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004759544	0	44	-1.0	-50.46	363.26	4.40	-46.06
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)CSC	REAL250004759545	0	41	-1.0	-49.24	354.43	3.38	-45.86
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C(C)CC	REAL250004759546	0	46	-1.0	-49.04	370.04	4.25	-44.79
CCCCN(CCCC)S(=O)(=O)[N-]C(C)=O	REAL250004759547	0	37	-1.0	-47.49	311.06	2.13	-45.36
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004759548	0	46	-1.0	-49.26	371.80	4.14	-45.12
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C(C)C	REAL250004759549	0	43	-1.0	-48.39	351.91	3.61	-44.78
CCCCC(=O)[N-]S(=O)(=O)N(CCCC)CCCC	REAL250004759550	0	46	-1.0	-48.43	374.37	4.49	-43.94
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)CCC	REAL250004759551	0	43	-1.0	-48.11	352.86	3.71	-44.40
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004759552	0	44	-1.0	-48.75	362.31	4.49	-44.26
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004759553	0	44	-1.0	-51.00	364.31	3.03	-47.97
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004759554	0	44	-1.0	-51.00	364.31	3.03	-47.97
C=CCCC(=O)[N-]S(=O)(=O)N(CCCC)CCCC	REAL250004759555	0	44	-1.0	-48.01	365.68	4.27	-43.74
CCC=CC(=O)[N-]S(=O)(=O)N(CCCC)CCCC	REAL250004759556	0	44	-1.0	-50.80	366.04	4.31	-46.49
CC=C(C)C(=O)[N-]S(=O)(=O)N(CCCC)CCCC	REAL250004759557	0	44	-1.0	-51.73	361.80	4.31	-47.42
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004759558	0	44	-1.0	-50.35	361.55	4.40	-45.95
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004759559	0	44	-1.0	-50.50	363.26	4.40	-46.10
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004759560	0	44	-1.0	-50.48	363.27	4.40	-46.08
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)CC	REAL250004759561	0	40	-1.0	-47.72	331.37	2.95	-44.77
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004759562	0	41	-1.0	-48.06	348.52	3.78	-44.28
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004759563	0	43	-1.0	-43.70	357.89	3.73	-39.97
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C(F)CC	REAL250004759564	0	43	-1.0	-47.10	359.34	3.76	-43.34
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004759565	0	41	-1.0	-45.23	348.68	3.83	-41.40
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004759566	0	44	-1.0	-50.50	363.26	4.40	-46.10
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004759567	0	44	-1.0	-50.94	364.31	3.03	-47.91
O=C([N-]S(=O)(=O)N1CCC2=C(C=CS2)C1)C1CC1	REAL250004759568	0	31	-1.0	-47.70	283.08	2.08	-45.62
CC(=O)[N-]S(=O)(=O)N1CCC2=C(C=CS2)C1	REAL250004759569	0	27	-1.0	-46.24	251.87	0.49	-45.75
CC(C)C(=O)[N-]S(=O)(=O)N1CCC2=C(C=CS2)C1	REAL250004759570	0	33	-1.0	-47.04	292.72	1.97	-45.07
CCCC(=O)[N-]S(=O)(=O)N1CCC2=C(C=CS2)C1	REAL250004759571	0	33	-1.0	-46.75	293.68	2.07	-44.68
CCC(=O)[N-]S(=O)(=O)N1CCC2=C(C=CS2)C1	REAL250004759572	0	30	-1.0	-46.39	272.18	1.31	-45.08
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1=CC=CO1	REAL250004759573	0	31	-1.0	-56.57	282.35	2.29	-54.28
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1CC1	REAL250004759574	0	31	-1.0	-53.34	272.83	2.78	-50.56
CC(C)CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759575	0	36	-1.0	-51.57	300.55	3.36	-48.21
CCCCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759576	0	39	-1.0	-51.73	326.82	4.32	-47.41
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1=COC=C1	REAL250004759577	0	31	-1.0	-56.30	282.69	2.27	-54.03
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1CCC1	REAL250004759578	0	34	-1.0	-53.39	289.05	3.28	-50.11
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1CCCC1	REAL250004759579	0	37	-1.0	-53.43	305.40	3.87	-49.56
CC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759580	0	39	-1.0	-50.56	315.52	3.88	-46.68
CCOCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759581	0	34	-1.0	-54.12	296.90	2.34	-51.78
CC(C)=CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759582	0	34	-1.0	-54.35	291.81	3.30	-51.05
CC(C)CCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759583	0	39	-1.0	-52.02	322.89	4.05	-47.97
COCCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759584	0	37	-1.0	-53.27	317.50	1.83	-51.44
CCOC(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759585	0	37	-1.0	-54.74	316.89	3.07	-51.67
CC1CC1C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759586	0	34	-1.0	-54.02	294.22	3.45	-50.57
CCC(CC)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759587	0	39	-1.0	-51.88	317.14	4.52	-47.36
CSCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759588	0	31	-1.0	-52.65	285.39	2.42	-50.23
CCC(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759589	0	36	-1.0	-52.53	301.00	3.29	-49.24
CC(C)(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759590	0	36	-1.0	-52.77	302.76	3.19	-49.58
CC(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759591	0	33	-1.0	-51.94	282.88	2.65	-49.29
CCCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759592	0	36	-1.0	-51.85	305.32	3.54	-48.31
CCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759593	0	33	-1.0	-51.62	283.83	2.76	-48.86
O=C(CC1CC1)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759594	0	34	-1.0	-52.35	293.25	3.53	-48.82
COC(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759595	0	34	-1.0	-54.21	295.04	2.12	-52.09
COC(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759596	0	34	-1.0	-54.21	295.04	2.12	-52.09
CC(C)OCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759597	0	37	-1.0	-54.47	317.18	3.08	-51.39
CCCOCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759598	0	37	-1.0	-54.03	318.40	3.14	-50.89
CCC(OC)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759599	0	37	-1.0	-53.31	316.28	2.95	-50.36
CCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759600	0	39	-1.0	-53.71	316.98	3.67	-50.04
COC(C)CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759601	0	37	-1.0	-54.06	315.14	2.61	-51.45
CCC=C(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759602	0	37	-1.0	-55.36	312.72	4.11	-51.25
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1=COC=N1	REAL250004759603	0	30	-1.0	-57.73	277.20	-1.21	-58.94
COCC(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759604	0	37	-1.0	-50.00	315.71	1.75	-48.25
C=CCOCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759605	0	35	-1.0	-54.26	309.81	2.91	-51.35
C=CCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759606	0	34	-1.0	-51.48	296.64	3.32	-48.16
O=C(CCC1CC1)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759607	0	37	-1.0	-51.87	315.41	4.33	-47.54
CC(C)C(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759608	0	39	-1.0	-52.05	316.90	3.85	-48.20
COC(C)(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759609	0	37	-1.0	-55.64	308.77	2.52	-53.12
CCCC(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759610	0	39	-1.0	-52.73	322.50	4.05	-48.68
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1CC=CC1	REAL250004759611	0	35	-1.0	-52.76	297.85	3.77	-48.99
O=C(CC1CCC1)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759612	0	37	-1.0	-52.81	310.22	4.06	-48.75
CCC=CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759613	0	34	-1.0	-54.40	297.00	3.36	-51.04
CCC1(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)CC1	REAL250004759614	0	37	-1.0	-55.13	315.05	3.98	-51.15
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1=COCC1	REAL250004759615	0	33	-1.0	-54.40	290.08	1.86	-52.54
CC(C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1CC1	REAL250004759616	0	37	-1.0	-52.38	312.81	4.12	-48.26
CCOCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759617	0	37	-1.0	-49.87	317.85	2.03	-47.84
CC1(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)CCC1	REAL250004759618	0	37	-1.0	-54.33	307.57	3.82	-50.51
C=CCCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759619	0	37	-1.0	-51.77	318.14	4.10	-47.67
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1=CCCC1	REAL250004759620	0	35	-1.0	-56.10	300.34	3.89	-52.21
O=C(C=C1CCC1)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759621	0	35	-1.0	-56.26	301.49	3.99	-52.27
CC=C(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759622	0	34	-1.0	-55.33	292.76	3.36	-51.97
CC1CC(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)C1	REAL250004759623	0	37	-1.0	-53.78	310.04	3.93	-49.85
CC1(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)CC1	REAL250004759624	0	34	-1.0	-53.98	292.53	3.45	-50.53
CSC=CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759625	0	32	-1.0	-53.44	297.98	2.90	-50.54
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759626	0	37	-1.0	-53.65	309.44	3.99	-49.66
CC1(C)CC1C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759627	0	37	-1.0	-53.68	309.45	3.99	-49.69
CC1(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)COC1	REAL250004759628	0	35	-1.0	-49.35	299.56	1.11	-48.24
CC(=O)NCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759629	0	34	-1.0	-49.84	301.01	-0.33	-50.17
C#CCCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759630	0	35	-1.0	-53.26	311.11	4.06	-49.20
CC1(CC(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)CC1	REAL250004759631	0	37	-1.0	-52.15	313.23	4.03	-48.12
CCC(C)CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759632	0	39	-1.0	-51.79	318.78	4.03	-47.76
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759633	0	34	-1.0	-54.06	294.21	3.45	-50.61
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759634	0	34	-1.0	-54.10	294.22	3.45	-50.65
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1(F)CCC1	REAL250004759635	0	34	-1.0	-51.75	295.47	3.32	-48.43
CCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759636	0	30	-1.0	-51.30	262.33	1.99	-49.31
CC=C(CC)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759637	0	37	-1.0	-55.74	313.73	4.05	-51.69
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759638	0	37	-1.0	-54.25	315.61	4.21	-50.04
CCC(C)=CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759639	0	37	-1.0	-54.24	313.34	4.07	-50.17
C=CC(C)(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759640	0	37	-1.0	-52.45	311.52	3.58	-48.87
CCC1CC1C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759641	0	37	-1.0	-54.32	315.60	4.22	-50.10
N#CCCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759642	0	34	-1.0	-55.15	304.68	3.27	-51.88
CC1CC1CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759643	0	37	-1.0	-52.61	314.62	4.21	-48.40
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1CC12CC2	REAL250004759644	0	35	-1.0	-54.60	305.28	4.24	-50.36
CC1(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)CC1F	REAL250004759645	0	34	-1.0	-57.95	297.23	3.55	-54.40
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1(F)CC1	REAL250004759646	0	31	-1.0	-51.97	279.50	2.83	-49.14
COC1(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)CC1	REAL250004759647	0	35	-1.0	-52.12	303.01	2.02	-50.10
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CCCC=CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759649	0	37	-1.0	-54.14	318.50	4.13	-50.01
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CO[C@H](C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004759665	0	34	-1.0	-54.34	295.26	2.07	-52.27
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CC(=O)N(CCCO)S(=O)(=O)C1=CC=CS1	REAL250004759671	0	29	0.0	-15.92	263.58	0.72	-15.20
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CCC(=O)N(CCCO)S(=O)(=O)C1=CC=CS1	REAL250004759674	0	32	0.0	-10.05	280.81	0.65	-9.40
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CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759676	0	35	-1.0	-50.97	299.27	2.71	-48.26
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CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759678	0	33	-1.0	-53.75	295.64	1.68	-52.07
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759679	0	33	-1.0	-53.60	290.54	2.65	-50.95
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759680	0	33	-1.0	-53.40	292.95	2.78	-50.62
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759681	0	30	-1.0	-52.12	284.12	1.77	-50.35
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759682	0	35	-1.0	-51.91	299.73	2.65	-49.26
CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759683	0	26	-1.0	-50.68	240.75	0.51	-50.17
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759684	0	35	-1.0	-51.98	301.49	2.53	-49.45
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759685	0	32	-1.0	-51.34	281.61	1.98	-49.36
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759686	0	35	-1.0	-51.34	304.06	2.89	-48.45
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759687	0	32	-1.0	-51.09	282.56	2.10	-48.99
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759688	0	33	-1.0	-51.75	292.00	2.86	-48.89
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004759689	0	33	-1.0	-53.84	294.01	1.42	-52.42
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004759690	0	33	-1.0	-53.84	294.01	1.42	-52.42
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759691	0	33	-1.0	-50.90	295.37	2.67	-48.23
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759692	0	33	-1.0	-53.68	295.74	2.71	-50.97
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759693	0	33	-1.0	-54.61	291.49	2.71	-51.90
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC3=NC=CC=C23)CC1	REAL250004759694	0	33	-1.0	-53.31	291.28	2.79	-50.52
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759695	0	33	-1.0	-53.42	292.96	2.80	-50.62
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759696	0	33	-1.0	-53.41	292.96	2.78	-50.63
CCC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759697	0	29	-1.0	-50.86	261.06	1.34	-49.52
O=C([N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12)C1(F)CC1	REAL250004759698	0	30	-1.0	-51.29	278.24	2.15	-49.14
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759699	0	32	-1.0	-46.59	287.59	2.11	-44.48
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759700	0	32	-1.0	-50.08	289.02	2.14	-47.94
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C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004759702	0	33	-1.0	-53.42	292.96	2.80	-50.62
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004759703	0	33	-1.0	-53.79	294.01	1.42	-52.37
CC(=O)[N-]S(=O)(=O)N1CCN(CC2=CC=CC=C2)CC1	REAL250004759704	0	38	-1.0	-46.34	316.31	0.42	-45.92
CC(=O)[N-]S(=O)(=O)N1CC[NH+](CC2=CC=CC=C2)CC1	REAL250004759704	1	39	0.0	-59.67	318.57	2.64	-57.03
O=C([N-]S(=O)(=O)N1CCCC2=CC=CC=C21)C1CC1	REAL250004759705	0	34	-1.0	-53.98	286.62	3.51	-50.47
CC(C)CC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759706	0	39	-1.0	-52.13	314.33	4.09	-48.04
O=C([N-]S(=O)(=O)N1CCCC2=CC=CC=C21)C1CCC1	REAL250004759707	0	37	-1.0	-53.81	302.82	4.00	-49.81
CCOCC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759708	0	37	-1.0	-54.73	310.68	3.07	-51.66
CC(C)=CC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759709	0	37	-1.0	-54.98	305.59	4.03	-50.95
CC1CC1C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759710	0	37	-1.0	-54.71	307.99	4.18	-50.53
CCC(C)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759711	0	39	-1.0	-53.04	314.77	4.02	-49.02
CC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759712	0	30	-1.0	-51.60	255.79	1.91	-49.69
CC(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759713	0	39	-1.0	-53.11	316.54	3.92	-49.19
CC(C)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759714	0	36	-1.0	-52.46	296.65	3.39	-49.07
CCCCC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759715	0	39	-1.0	-52.37	319.10	4.27	-48.10
CCCC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759716	0	36	-1.0	-52.17	297.60	3.49	-48.68
O=C(CC1CC1)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759717	0	37	-1.0	-52.87	307.03	4.25	-48.62
COC(C)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759718	0	37	-1.0	-54.64	308.81	2.85	-51.79
COC(C)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759719	0	37	-1.0	-54.64	308.81	2.85	-51.79
C=CCCC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759720	0	37	-1.0	-52.00	310.41	4.05	-47.95
CCC=CC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759721	0	37	-1.0	-54.91	310.78	4.09	-50.82
CC=C(C)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759722	0	37	-1.0	-55.87	306.54	4.09	-51.78
CC1(C(=O)[N-]S(=O)(=O)N2CCCC3=CC=CC=C32)CC1	REAL250004759723	0	37	-1.0	-54.48	306.32	4.18	-50.30
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759724	0	37	-1.0	-54.70	308.04	4.17	-50.53
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759725	0	37	-1.0	-54.66	307.97	4.17	-50.49
CCC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759726	0	33	-1.0	-51.82	276.10	2.72	-49.10
O=C([N-]S(=O)(=O)N1CCCC2=CC=CC=C21)C1(F)CC1	REAL250004759727	0	34	-1.0	-52.32	293.29	3.55	-48.77
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C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759729	0	37	-1.0	-54.70	308.04	4.17	-50.53
CO[C@H](C)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004759730	0	37	-1.0	-54.79	309.05	2.81	-51.98
CCCCCCOCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759731	0	44	-1.0	-49.83	365.94	3.36	-46.47
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004759732	0	29	-1.0	-46.87	282.48	0.77	-46.10
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004759733	0	36	-1.0	-54.22	319.02	1.20	-53.02
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004759734	0	35	-1.0	-46.81	316.77	2.59	-44.22
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004759735	0	36	-1.0	-48.77	298.60	0.00	-48.77
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004759736	0	32	-1.0	-45.43	295.70	2.39	-43.04
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004759737	0	35	-1.0	-52.54	314.29	2.53	-50.01
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004759738	0	36	-1.0	-52.11	319.87	2.37	-49.74
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004759739	0	33	-1.0	-50.57	303.85	2.65	-47.92
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004759740	0	35	-1.0	-47.73	311.80	2.92	-44.81
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004759741	0	41	-1.0	-48.52	325.23	3.14	-45.38
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004759742	0	32	-1.0	-44.66	295.83	2.40	-42.26
CCN(CC)S(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004759743	0	34	-1.0	-55.28	309.27	0.21	-55.07
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004759744	0	35	-1.0	-51.41	312.98	2.68	-48.73
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004759745	0	38	-1.0	-49.24	326.79	3.53	-45.71
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004759746	0	35	-1.0	-49.46	309.70	2.98	-46.48
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004759747	0	35	-1.0	-47.04	310.11	-1.02	-48.06
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004759748	0	39	-1.0	-50.68	311.40	2.71	-47.97
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004759749	0	32	-1.0	-52.44	295.54	2.78	-49.66
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004759750	0	32	-1.0	-46.96	289.41	2.34	-44.62
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004759751	0	32	-1.0	-47.24	299.73	2.79	-44.45
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004759752	0	31	-1.0	-49.55	277.98	0.49	-49.06
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004759753	0	32	-1.0	-47.66	295.61	1.97	-45.69
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004759754	0	32	-1.0	-50.62	291.10	1.87	-48.75
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004759755	0	32	-1.0	-51.75	296.00	1.98	-49.77
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004759756	0	32	-1.0	-50.26	299.74	2.78	-47.48
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004759757	0	33	-1.0	-51.89	297.96	1.55	-50.34
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004759758	0	36	-1.0	-50.99	312.42	1.58	-49.41
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004759759	0	32	-1.0	-56.73	287.57	2.34	-54.39
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004759760	0	32	-1.0	-52.75	283.01	2.27	-50.48
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004759761	0	38	-1.0	-48.08	326.78	3.66	-44.42
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004759762	0	38	-1.0	-49.14	307.55	2.42	-46.72
CCCCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759763	0	37	-1.0	-47.40	309.87	2.20	-45.20
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004759764	0	41	-1.0	-51.97	343.16	4.18	-47.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004759765	0	29	-1.0	-51.60	274.17	1.12	-50.48
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004759766	0	32	-1.0	-51.20	283.75	0.96	-50.24
CCN(CC)S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004759767	0	36	-1.0	-49.75	300.74	2.41	-47.34
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004759768	0	33	-1.0	-49.70	304.14	2.63	-47.07
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004759769	0	41	-1.0	-48.29	348.19	4.32	-43.97
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004759770	0	36	-1.0	-54.88	312.49	1.57	-53.31
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004759771	0	33	-1.0	-46.32	303.81	2.66	-43.66
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004759772	0	35	-1.0	-51.72	299.06	2.94	-48.78
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004759773	0	38	-1.0	-52.20	320.46	3.60	-48.60
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004759774	0	38	-1.0	-54.02	325.82	3.59	-50.43
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004759775	0	41	-1.0	-47.65	331.99	3.28	-44.37
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004759776	0	32	-1.0	-50.66	289.42	2.33	-48.33
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004759777	0	35	-1.0	-45.94	311.79	2.92	-43.02
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004759778	0	29	-1.0	-50.75	274.20	1.19	-49.56
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004759779	0	37	-1.0	-46.14	298.57	1.76	-44.38
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004759780	0	32	-1.0	-49.93	293.96	2.41	-47.52
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(C)=C1	REAL250004759781	0	41	-1.0	-50.14	343.80	4.06	-46.08
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004759782	0	35	-1.0	-51.87	302.96	0.44	-51.43
CCCC1=NNC(C(=O)[N-]S(=O)(=O)N(CC)CC)=C1	REAL250004759783	0	38	-1.0	-45.88	329.02	0.65	-45.23
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004759784	0	34	-1.0	-56.22	300.45	0.97	-55.25
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004759785	0	34	-1.0	-65.11	306.72	1.11	-64.00
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(CC)CC)C=C1	REAL250004759786	0	38	-1.0	-52.27	325.89	3.71	-48.56
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004759787	0	38	-1.0	-51.91	320.43	3.61	-48.30
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004759788	0	35	-1.0	-52.15	310.81	2.89	-49.26
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004759789	0	35	-1.0	-53.52	304.42	2.93	-50.59
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004759790	0	38	-1.0	-54.09	321.38	3.47	-50.62
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004759791	0	44	-1.0	-47.60	347.56	3.83	-43.77
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004759792	0	37	-1.0	-48.09	301.16	1.72	-46.37
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004759793	0	34	-1.0	-49.85	308.11	0.66	-49.19
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004759794	0	32	-1.0	-51.31	287.42	-0.06	-51.37
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004759795	0	36	-1.0	-48.49	299.39	2.30	-46.19
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004759796	0	35	-1.0	-51.67	305.65	1.79	-49.88
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004759797	0	39	-1.0	-51.52	332.85	3.89	-47.63
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004759798	0	29	-1.0	-45.92	291.21	1.81	-44.11
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004759799	0	39	-1.0	-51.17	336.72	4.03	-47.14
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004759800	0	38	-1.0	-49.39	322.14	3.34	-46.05
CCN(CC)S(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004759801	0	35	-1.0	-58.15	309.56	1.47	-56.68
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004759802	0	39	-1.0	-54.16	328.57	4.17	-49.99
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004759803	0	36	-1.0	-53.35	317.50	-0.95	-54.30
CCN(CC)S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004759804	0	30	-1.0	-50.56	289.25	0.94	-49.62
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004759805	0	35	-1.0	-53.19	312.49	2.54	-50.65
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004759806	0	41	-1.0	-47.74	340.22	4.10	-43.64
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004759807	0	33	-1.0	-52.95	287.09	2.11	-50.84
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004759808	0	39	-1.0	-51.09	336.71	4.04	-47.05
CCN(CC)S(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004759809	0	33	-1.0	-43.97	294.87	-3.03	-47.00
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)SC	REAL250004759810	0	32	-1.0	-49.65	286.88	0.87	-48.78
CCSCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759811	0	35	-1.0	-45.50	311.57	1.99	-43.51
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(CC)CC)O1	REAL250004759812	0	35	-1.0	-52.69	308.83	1.76	-50.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004759813	0	36	-1.0	-62.87	317.51	-0.95	-63.82
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004759814	0	39	-1.0	-48.87	324.08	0.40	-48.47
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004759815	0	35	-1.0	-46.41	307.82	1.04	-45.37
CCC1=C(C(=O)[N-]S(=O)(=O)N(CC)CC)C=NN1C	REAL250004759816	0	38	-1.0	-52.50	325.29	1.16	-51.34
CCC1=NNC(C(=O)[N-]S(=O)(=O)N(CC)CC)=C1	REAL250004759817	0	35	-1.0	-46.28	307.53	-0.13	-46.41
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004759818	0	39	-1.0	-49.62	323.29	0.96	-48.66
CCN(CC)S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004759819	0	34	-1.0	-49.21	290.50	-0.74	-49.95
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004759820	0	34	-1.0	-45.87	299.49	1.55	-44.32
CCN(CC)S(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004759821	0	42	-1.0	-50.52	341.84	2.88	-47.64
CCN(CC)S(=O)(=O)[N-]C(=O)CCCOC	REAL250004759822	0	35	-1.0	-49.51	295.77	-0.51	-50.02
CCOC(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759823	0	35	-1.0	-50.71	300.17	0.91	-49.80
CCOCCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759824	0	38	-1.0	-49.00	322.40	0.67	-48.33
CCN(CC)S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004759825	0	38	-1.0	-45.99	321.17	0.65	-45.34
CCN(CC)S(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004759826	0	36	-1.0	-53.77	315.62	-0.14	-53.91
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004759827	0	33	-1.0	-57.28	288.35	0.73	-56.55
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004759828	0	32	-1.0	-41.99	299.95	1.48	-40.51
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004759829	0	36	-1.0	-48.56	317.97	1.01	-47.55
CCN(CC)S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004759830	0	36	-1.0	-50.48	311.62	1.80	-48.68
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004759831	0	35	-1.0	-52.96	304.41	2.94	-50.02
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004759832	0	38	-1.0	-48.47	308.57	2.50	-45.97
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004759833	0	38	-1.0	-52.48	315.89	3.48	-49.00
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004759834	0	32	-1.0	-47.22	295.37	1.80	-45.42
CCCCC(CC)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759835	0	43	-1.0	-48.88	344.47	3.44	-45.44
CCC(CC)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759836	0	37	-1.0	-47.49	297.50	2.30	-45.19
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004759837	0	36	-1.0	-57.55	325.24	3.43	-54.12
CCC(C(=O)[N-]S(=O)(=O)N(CC)CC)C1=CC=CC=C1	REAL250004759838	0	41	-1.0	-49.96	341.87	4.05	-45.91
CCCCCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759839	0	40	-1.0	-47.29	331.37	2.98	-44.31
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759840	0	39	-1.0	-50.21	338.87	-1.47	-51.68
CCN(CC)S(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004759841	0	35	-1.0	-54.80	306.16	-1.80	-56.60
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004759842	0	36	-1.0	-53.58	301.47	0.94	-52.64
CCN(CC)S(=O)(=O)[N-]C(=O)CSCCOC	REAL250004759843	0	36	-1.0	-47.11	323.57	0.27	-46.84
CCOC1CC1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759844	0	36	-1.0	-47.60	311.46	0.55	-47.05
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004759845	0	33	-1.0	-43.80	289.40	0.92	-42.88
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759846	0	36	-1.0	-43.81	308.20	1.62	-42.19
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004759847	0	35	-1.0	-46.27	304.59	-1.61	-47.88
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004759848	0	32	-1.0	-52.80	287.34	0.98	-51.82
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004759849	0	39	-1.0	-50.39	326.51	4.67	-45.72
C=CCSCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759850	0	33	-1.0	-48.61	302.71	1.75	-46.86
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004759851	0	32	-1.0	-52.46	283.32	0.84	-51.62
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004759852	0	38	-1.0	-54.39	330.74	2.39	-52.00
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004759853	0	36	-1.0	-53.52	307.24	2.61	-50.91
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(COC)O1	REAL250004759854	0	36	-1.0	-53.23	321.00	0.04	-53.19
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004759855	0	35	-1.0	-48.61	305.45	3.00	-45.61
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004759856	0	37	-1.0	-51.54	318.90	2.11	-49.43
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004759857	0	36	-1.0	-46.55	316.00	0.64	-45.91
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004759858	0	46	-1.0	-47.92	353.41	3.49	-44.43
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004759859	0	39	-1.0	-58.46	327.40	2.75	-55.71
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004759860	0	35	-1.0	-47.75	307.54	1.77	-45.98
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004759861	0	35	-1.0	-47.13	317.01	2.75	-44.38
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004759862	0	34	-1.0	-46.79	304.17	1.00	-45.79
CCN(CC)S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004759863	0	39	-1.0	-50.74	324.89	2.27	-48.47
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759864	0	38	-1.0	-45.95	324.90	-0.80	-46.75
CCN(CC)S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004759865	0	35	-1.0	-47.41	307.78	0.84	-46.57
CCN(CC)S(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004759866	0	35	-1.0	-56.64	301.64	-0.12	-56.76
CCN(CC)S(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004759867	0	35	-1.0	-49.08	308.18	1.82	-47.26
CCCCSCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759868	0	38	-1.0	-48.21	332.90	2.77	-45.44
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004759869	0	32	-1.0	-51.81	293.97	2.42	-49.39
CCN(CC)S(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004759870	0	35	-1.0	-52.31	314.13	-0.28	-52.59
CCN(CC)S(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004759871	0	40	-1.0	-55.29	342.10	-3.02	-58.31
CCN(CC)S(=O)(=O)[N-]C(=O)CCSC	REAL250004759872	0	32	-1.0	-45.90	285.33	0.90	-45.00
CCN(CC)S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004759873	0	38	-1.0	-49.95	319.99	2.09	-47.86
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004759874	0	37	-1.0	-48.35	322.51	1.62	-46.73
CCN(CC)S(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004759875	0	41	-1.0	-45.36	342.78	-0.40	-45.76
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759876	0	37	-1.0	-47.65	325.60	1.75	-45.90
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004759877	0	35	-1.0	-69.62	309.65	1.04	-68.58
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004759877	1	35	-1.0	-55.81	307.44	1.06	-54.75
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004759878	0	29	-1.0	-44.78	288.90	1.67	-43.11
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(CC)CC)S1	REAL250004759879	0	35	-1.0	-51.45	317.51	2.77	-48.68
CCCCCCCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759880	0	46	-1.0	-47.52	374.36	4.54	-42.98
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004759881	0	36	-1.0	-58.30	310.34	2.83	-55.47
CCCCCCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759882	0	43	-1.0	-47.30	352.86	3.76	-43.54
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004759883	0	41	-1.0	-50.64	338.00	3.78	-46.86
CCN(CC)S(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004759884	0	41	-1.0	-49.01	348.28	4.44	-44.57
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004759885	0	38	-1.0	-46.36	326.36	0.41	-45.95
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004759886	0	35	-1.0	-61.41	311.74	2.57	-58.84
CCCSCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759887	0	35	-1.0	-48.39	311.40	1.99	-46.40
CCN(CC)S(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004759888	0	36	-1.0	-49.82	302.97	2.62	-47.20
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=C1	REAL250004759889	0	35	-1.0	-49.47	310.37	-1.03	-50.50
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004759890	0	31	-1.0	-45.87	295.04	0.91	-44.96
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004759891	0	34	-1.0	-61.47	306.54	-3.24	-64.71
CCN(CC)S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004759892	0	40	-1.0	-50.49	326.37	3.79	-46.70
CCN(CC)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004759893	0	39	-1.0	-49.67	335.34	4.17	-45.50
CCN(CC)S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004759894	0	36	-1.0	-51.52	300.80	2.47	-49.05
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004759895	0	35	-1.0	-47.87	303.88	0.99	-46.88
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004759896	0	38	-1.0	-49.84	329.60	1.44	-48.40
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004759897	0	28	-1.0	-49.62	283.10	-0.23	-49.85
CCCCSC(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759898	0	41	-1.0	-49.46	351.35	3.34	-46.12
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004759899	0	34	-1.0	-48.21	311.57	0.77	-47.44
CCN(CC)S(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004759900	0	41	-1.0	-48.07	350.46	3.28	-44.79
CCOC(CC)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759901	0	38	-1.0	-50.39	316.42	1.57	-48.82
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004759902	0	41	-1.0	-50.95	341.77	2.39	-48.56
CCCC(C)=CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759903	0	38	-1.0	-49.28	318.04	2.72	-46.56
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004759904	0	35	-1.0	-48.60	317.50	2.76	-45.84
CCC1=C(C(=O)[N-]S(=O)(=O)N(CC)CC)SC=C1	REAL250004759905	0	35	-1.0	-50.99	311.58	2.59	-48.40
CCN(CC)S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004759906	0	31	-1.0	-62.60	286.90	-3.09	-65.69
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004759907	0	39	-1.0	-54.97	325.50	4.14	-50.83
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004759908	0	39	-1.0	-51.11	331.61	2.52	-48.59
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004759909	0	38	-1.0	-47.41	313.26	2.69	-44.72
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004759910	0	44	-1.0	-48.69	342.20	3.61	-45.08
CCN(CC)S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004759911	0	35	-1.0	-50.38	300.22	0.95	-49.43
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004759912	0	42	-1.0	-47.55	344.81	4.17	-43.38
CCC1=NC=C(C(=O)[N-]S(=O)(=O)N(CC)CC)S1	REAL250004759913	0	34	-1.0	-49.78	312.59	0.79	-48.99
C=CCCOCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759914	0	36	-1.0	-49.63	314.26	1.58	-48.05
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004759915	0	35	-1.0	-66.34	307.20	0.10	-66.24
CCN(CC)S(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004759916	0	39	-1.0	-48.11	329.75	-1.04	-49.15
CCN(CC)S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004759917	0	33	-1.0	-44.61	285.91	-2.55	-47.16
CCCOCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759918	0	35	-1.0	-49.86	301.45	1.02	-48.84
CCCCOC(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759919	0	41	-1.0	-50.57	343.17	2.48	-48.09
CCN(CC)S(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004759920	0	41	-1.0	-49.71	340.51	2.31	-47.40
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004759921	0	44	-1.0	-50.61	360.74	3.00	-47.61
CCN(CC)S(=O)(=O)[N-]C(=O)CCCCOC	REAL250004759922	0	38	-1.0	-47.42	317.27	0.27	-47.15
C=CCCOC(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759923	0	39	-1.0	-50.55	334.48	2.26	-48.29
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004759924	0	37	-1.0	-51.44	319.00	1.56	-49.88
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004759925	0	31	-1.0	-50.11	291.10	0.04	-50.07
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004759926	0	32	-1.0	-53.87	301.74	0.55	-53.32
CCC(OC)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759927	0	35	-1.0	-49.32	299.46	0.80	-48.52
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004759928	0	32	-1.0	-46.99	281.94	0.41	-46.58
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004759929	0	32	-1.0	-45.69	290.95	1.94	-43.75
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004759930	0	35	-1.0	-50.92	308.20	0.64	-50.28
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=NN1CC	REAL250004759931	0	38	-1.0	-48.37	325.69	1.84	-46.53
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004759932	0	38	-1.0	-49.45	326.79	3.52	-45.93
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)CC	REAL250004759933	0	37	-1.0	-49.37	300.03	1.55	-47.82
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004759934	0	41	-1.0	-49.04	318.33	2.82	-46.22
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004759935	0	35	-1.0	-49.46	298.19	0.50	-48.96
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004759936	0	36	-1.0	-45.54	326.24	3.25	-42.29
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004759937	0	32	-1.0	-55.41	293.86	2.41	-53.00
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004759938	0	39	-1.0	-48.00	312.36	0.40	-47.60
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004759939	0	44	-1.0	-48.59	339.03	3.52	-45.07
CCCC(C)CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759940	0	40	-1.0	-47.22	323.33	2.66	-44.56
CCSC(C(=O)[N-]S(=O)(=O)N(CC)CC)C(C)C	REAL250004759941	0	41	-1.0	-50.40	342.60	3.20	-47.20
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004759942	0	43	-1.0	-47.66	340.62	3.18	-44.48
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004759943	0	35	-1.0	-56.80	308.97	3.01	-53.79
CCN(CC)S(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004759944	0	39	-1.0	-54.88	331.46	0.93	-53.95
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004759945	0	41	-1.0	-49.99	343.57	4.01	-45.98
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004759946	0	36	-1.0	-46.75	298.56	0.02	-46.73
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004759947	0	28	-1.0	-54.50	268.72	-0.94	-55.44
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004759948	0	42	-1.0	-49.75	330.23	3.44	-46.31
CCN(CC)S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004759949	0	38	-1.0	-54.53	329.28	1.63	-52.90
CCOCCOC(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759950	0	42	-1.0	-55.51	355.65	1.13	-54.38
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004759951	0	31	-1.0	-53.08	279.83	-2.48	-55.56
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004759952	0	33	-1.0	-59.07	302.40	1.51	-57.56
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004759953	0	41	-1.0	-49.96	343.73	4.05	-45.91
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004759954	0	38	-1.0	-50.17	307.77	2.26	-47.91
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004759955	0	35	-1.0	-68.95	305.97	1.39	-67.56
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004759956	0	39	-1.0	-50.14	327.70	3.91	-46.23
CCN(CC)S(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004759957	0	36	-1.0	-50.35	317.01	-2.41	-52.76
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004759958	0	41	-1.0	-48.26	342.16	4.14	-44.12
CCN(CC)S(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004759959	0	39	-1.0	-48.27	338.51	-1.61	-49.88
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004759960	0	39	-1.0	-48.88	321.27	3.08	-45.80
CCN(CC)S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004759961	0	43	-1.0	-47.81	343.60	3.10	-44.71
CCC(CC(=O)[N-]S(=O)(=O)N(CC)CC)C(C)C	REAL250004759962	0	43	-1.0	-48.12	333.58	2.86	-45.26
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)COC	REAL250004759963	0	35	-1.0	-45.83	298.75	-0.37	-46.20
C=CCOCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759964	0	33	-1.0	-50.24	292.85	0.79	-49.45
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004759965	0	35	-1.0	-47.43	309.70	2.97	-44.46
CCN(CC)S(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004759966	0	40	-1.0	-55.29	337.03	0.69	-54.60
CCN(CC)S(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004759967	0	35	-1.0	-55.31	311.12	2.50	-52.81
CCN(CC)S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004759968	0	37	-1.0	-48.93	317.21	1.85	-47.08
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004759969	0	40	-1.0	-50.15	333.43	1.37	-48.78
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004759970	0	35	-1.0	-52.37	305.55	0.55	-51.82
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004759971	0	33	-1.0	-50.33	308.80	1.33	-49.00
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004759972	0	41	-1.0	-48.47	343.15	4.13	-44.34
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004759973	0	35	-1.0	-51.32	308.94	0.81	-50.51
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004759974	0	34	-1.0	-44.46	305.01	-3.06	-47.52
CCCCOCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759975	0	38	-1.0	-49.73	322.95	1.80	-47.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004759976	0	34	-1.0	-45.19	304.01	3.55	-41.64
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C(=O)NC)CCC1	REAL250004759977	0	39	-1.0	-47.58	325.99	-0.16	-47.74
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004759978	0	39	-1.0	-47.14	316.29	0.74	-46.40
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004759979	0	34	-1.0	-49.75	311.08	0.68	-49.07
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004759980	0	35	-1.0	-45.90	308.52	1.67	-44.23
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759981	0	41	-1.0	-58.16	347.97	-0.19	-58.35
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004759982	0	36	-1.0	-50.72	310.44	3.41	-47.31
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004759983	0	41	-1.0	-49.46	328.39	3.03	-46.43
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004759984	0	37	-1.0	-54.30	319.74	-1.10	-55.40
CCN(CC)S(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004759985	0	40	-1.0	-51.30	333.05	0.49	-50.81
CCCCC(CC)CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759986	0	46	-1.0	-48.57	362.86	4.05	-44.52
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004759987	0	37	-1.0	-47.68	299.94	1.73	-45.95
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004759988	0	36	-1.0	-46.25	306.94	2.16	-44.09
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004759989	0	38	-1.0	-58.70	326.86	1.28	-57.42
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004759990	0	44	-1.0	-48.57	339.03	3.53	-45.04
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004759991	0	40	-1.0	-46.92	311.83	2.10	-44.82
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004759992	0	44	-1.0	-49.01	347.90	3.75	-45.26
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004759993	0	42	-1.0	-49.00	341.39	1.78	-47.22
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004759994	0	42	-1.0	-51.82	345.60	2.97	-48.85
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004759995	0	35	-1.0	-51.62	291.82	0.40	-51.22
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004759996	0	37	-1.0	-46.17	298.79	0.19	-45.98
CCCC(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004759997	0	37	-1.0	-48.45	305.54	1.93	-46.52
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004759998	0	34	-1.0	-54.24	298.03	-1.07	-55.31
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004759999	0	35	-1.0	-48.41	314.26	2.58	-45.83
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004760000	0	40	-1.0	-47.92	322.10	2.32	-45.60
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004760001	0	41	-1.0	-49.99	343.72	4.05	-45.94
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004760002	0	35	-1.0	-48.07	313.37	2.40	-45.67
CCC1=C(C(=O)[N-]S(=O)(=O)N(CC)CC)N=CO1	REAL250004760003	0	34	-1.0	-53.69	299.73	-1.73	-55.42
CCCCSCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760004	0	41	-1.0	-45.68	349.80	3.36	-42.32
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004760005	0	42	-1.0	-49.61	342.49	3.76	-45.85
CCN(CC)S(=O)(=O)[N-]C(=O)CCCCSC	REAL250004760006	0	38	-1.0	-47.17	328.33	2.44	-44.73
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004760007	0	36	-1.0	-47.78	299.59	-0.08	-47.86
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004760008	0	41	-1.0	-49.69	321.87	2.86	-46.83
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004760009	0	35	-1.0	-58.86	309.89	1.94	-56.92
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004760010	0	44	-1.0	-49.87	328.91	3.29	-46.58
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004760011	0	35	-1.0	-51.07	306.23	2.04	-49.03
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004760012	0	35	-1.0	-49.23	310.82	3.00	-46.23
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004760013	0	42	-1.0	-49.60	344.75	1.70	-47.90
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)CC	REAL250004760014	0	40	-1.0	-46.36	312.79	2.24	-44.12
CCCCCCC(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760015	0	46	-1.0	-48.15	370.03	4.28	-43.87
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004760016	0	42	-1.0	-48.40	338.70	1.44	-46.96
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004760017	0	38	-1.0	-52.51	328.15	2.84	-49.67
CCN(CC)S(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004760018	0	44	-1.0	-47.69	353.48	4.05	-43.64
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004760019	0	34	-1.0	-48.97	294.21	1.16	-47.81
CCCCCC(C)CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760020	0	46	-1.0	-47.06	366.32	4.22	-42.84
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004760021	0	41	-1.0	-49.46	327.26	3.04	-46.42
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004760022	0	35	-1.0	-56.44	308.96	3.02	-53.42
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004760023	0	32	-1.0	-50.81	291.06	1.80	-49.01
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004760024	0	30	-1.0	-44.65	295.81	1.76	-42.89
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004760025	0	35	-1.0	-53.37	305.23	1.66	-51.71
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004760026	0	38	-1.0	-47.78	315.10	2.72	-45.06
C=CCOCCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760027	0	39	-1.0	-49.66	330.53	1.03	-48.63
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004760028	0	31	-1.0	-42.42	285.01	1.03	-41.39
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004760029	0	44	-1.0	-48.40	336.95	3.53	-44.87
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004760030	0	38	-1.0	-52.88	327.15	1.19	-51.69
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760031	0	46	-1.0	-49.30	364.53	3.88	-45.42
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004760032	0	35	-1.0	-48.64	307.52	1.61	-47.03
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004760033	0	43	-1.0	-48.32	333.88	2.89	-45.43
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004760034	0	42	-1.0	-47.27	338.63	1.45	-45.82
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004760035	0	34	-1.0	-54.96	294.88	1.04	-53.92
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CC)CCC1	REAL250004760036	0	38	-1.0	-51.07	309.11	2.17	-48.90
CCN(CC)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004760037	0	41	-1.0	-49.44	327.59	3.45	-45.99
CCOCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760038	0	35	-1.0	-45.61	300.90	-0.09	-45.70
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004760039	0	39	-1.0	-47.20	322.07	0.68	-46.52
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004760040	0	30	-1.0	-48.12	295.13	1.57	-46.55
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004760041	0	33	-1.0	-50.63	304.69	0.52	-50.11
CCN(CC)S(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004760042	0	46	-1.0	-47.37	370.44	4.27	-43.10
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004760043	0	38	-1.0	-48.06	329.45	2.59	-45.47
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004760044	0	35	-1.0	-53.03	311.04	-1.12	-54.15
CCN(CC)S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004760045	0	37	-1.0	-53.26	315.40	-0.33	-53.59
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004760046	0	39	-1.0	-51.23	321.18	3.08	-48.15
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004760047	0	32	-1.0	-43.44	285.34	1.33	-42.11
CCCC1(C(=O)[N-]S(=O)(=O)N(CC)CC)CC1	REAL250004760048	0	38	-1.0	-51.29	319.75	2.60	-48.69
CCN(CC)S(=O)(=O)[N-]C(=O)C(CC)(CC)CC	REAL250004760049	0	43	-1.0	-51.10	331.90	2.51	-48.59
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CCOC)CCC1	REAL250004760050	0	42	-1.0	-50.72	342.17	1.26	-49.46
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004760051	0	33	-1.0	-57.40	292.18	1.77	-55.63
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004760052	0	39	-1.0	-51.72	319.50	1.80	-49.92
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004760053	0	36	-1.0	-51.46	300.10	0.02	-51.44
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004760054	0	36	-1.0	-49.98	300.58	-0.22	-50.20
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004760055	0	38	-1.0	-48.38	316.54	0.35	-48.03
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004760056	0	38	-1.0	-48.16	323.66	2.01	-46.15
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004760057	0	34	-1.0	-48.72	300.22	1.07	-47.65
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004760058	0	44	-1.0	-49.28	341.52	3.30	-45.98
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760059	0	38	-1.0	-51.46	317.57	3.68	-47.78
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004760060	0	36	-1.0	-48.27	304.46	-1.58	-49.85
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004760061	0	36	-1.0	-44.81	318.36	-0.75	-45.56
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004760062	0	34	-1.0	-49.05	294.26	1.12	-47.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC1(C)CC	REAL250004760063	0	38	-1.0	-49.36	309.55	2.51	-46.85
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004760064	0	36	-1.0	-50.45	303.21	2.59	-47.86
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004760065	0	40	-1.0	-56.37	338.96	2.20	-54.17
CCC(CC)CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760066	0	40	-1.0	-47.96	320.21	2.52	-45.44
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004760067	0	31	-1.0	-45.12	284.40	0.54	-44.58
CCCC1(C(=O)[N-]S(=O)(=O)N(CC)CC)CCC1	REAL250004760068	0	41	-1.0	-51.67	329.99	2.96	-48.71
CCC(=CC(=O)[N-]S(=O)(=O)N(CC)CC)CC	REAL250004760069	0	38	-1.0	-49.08	314.12	2.69	-46.39
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004760070	0	34	-1.0	-49.96	299.43	1.10	-48.86
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004760071	0	41	-1.0	-48.17	328.70	3.13	-45.04
CCN(CC)S(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004760072	0	39	-1.0	-50.73	320.69	3.12	-47.61
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004760073	0	38	-1.0	-51.33	311.22	2.22	-49.11
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004760074	0	33	-1.0	-44.33	290.16	1.45	-42.88
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004760075	0	34	-1.0	-51.42	300.78	1.06	-50.36
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004760075	1	34	-1.0	-53.32	301.39	0.67	-52.65
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004760076	0	39	-1.0	-46.33	325.09	2.82	-43.51
CCOC(CC(=O)[N-]S(=O)(=O)N(CC)CC)C(C)C	REAL250004760077	0	44	-1.0	-50.50	353.96	2.61	-47.89
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004760078	0	35	-1.0	-53.82	308.44	1.65	-52.17
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004760079	0	37	-1.0	-45.58	317.18	1.18	-44.40
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760080	0	39	-1.0	-47.96	324.79	3.16	-44.80
CCN(CC)S(=O)(=O)[N-]C(=O)C=CSC	REAL250004760081	0	30	-1.0	-48.90	281.03	0.78	-48.12
CCC1CCC(C(=O)[N-]S(=O)(=O)N(CC)CC)O1	REAL250004760082	0	39	-1.0	-53.21	323.61	2.02	-51.19
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004760083	0	41	-1.0	-48.92	321.04	3.56	-45.36
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004760084	0	44	-1.0	-49.44	340.33	3.62	-45.82
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004760085	0	35	-1.0	-57.55	307.87	2.97	-54.58
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760086	0	37	-1.0	-54.96	312.86	1.75	-53.21
CCN(CC)S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004760087	0	39	-1.0	-47.55	323.42	3.89	-43.66
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004760088	0	34	-1.0	-55.48	300.29	1.01	-54.47
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004760089	0	35	-1.0	-50.88	308.05	1.81	-49.07
CCCC(C(=O)[N-]S(=O)(=O)N(CC)CC)C(C)C	REAL250004760090	0	43	-1.0	-48.18	333.62	3.43	-44.75
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004760091	0	39	-1.0	-53.45	327.61	3.60	-49.85
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004760092	0	35	-1.0	-56.05	308.02	0.23	-55.82
CCN(CC)S(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004760093	0	39	-1.0	-56.38	333.25	1.46	-54.92
CCCC(CCC)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760094	0	43	-1.0	-47.84	340.43	3.83	-44.01
CCN(CC)S(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004760095	0	44	-1.0	-47.29	333.16	3.38	-43.91
CCN(CC)S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004760096	0	31	-1.0	-50.56	290.28	1.57	-48.99
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004760097	0	38	-1.0	-46.45	317.41	0.27	-46.18
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004760098	0	42	-1.0	-47.82	332.78	1.19	-46.63
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004760099	0	32	-1.0	-49.74	286.13	0.99	-48.75
CCN(CC)S(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004760100	0	34	-1.0	-48.69	309.10	1.91	-46.78
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)N(CC)CC)CC1	REAL250004760101	0	38	-1.0	-47.99	323.46	2.29	-45.70
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004760102	0	35	-1.0	-49.87	305.93	1.68	-48.19
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004760103	0	39	-1.0	-50.17	331.57	0.93	-49.24
CCCN1C=C(C(=O)[N-]S(=O)(=O)N(CC)CC)N=N1	REAL250004760104	0	37	-1.0	-52.39	325.44	0.07	-52.32
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004760105	0	35	-1.0	-46.09	305.43	3.00	-43.09
CCC(SC)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760106	0	35	-1.0	-46.34	307.64	1.68	-44.66
CCN(CC)S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004760107	0	39	-1.0	-51.60	322.56	2.02	-49.58
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004760108	0	36	-1.0	-51.85	299.62	1.25	-50.60
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004760109	0	36	-1.0	-51.90	301.65	2.47	-49.43
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004760110	0	33	-1.0	-47.15	304.07	-3.00	-50.15
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004760111	0	40	-1.0	-49.14	338.10	2.30	-46.84
CCC(C)OCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760112	0	38	-1.0	-50.72	320.99	1.76	-48.96
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004760113	0	34	-1.0	-54.96	307.70	0.59	-54.37
CCC1=C(C(=O)[N-]S(=O)(=O)N(CC)CC)SC=N1	REAL250004760114	0	34	-1.0	-48.91	307.65	0.66	-48.25
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004760115	0	37	-1.0	-62.45	325.76	2.75	-59.70
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004760116	0	37	-1.0	-51.14	324.24	2.68	-48.46
CCN(CC)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004760117	0	39	-1.0	-51.51	313.86	2.67	-48.84
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004760118	0	38	-1.0	-50.78	328.04	2.12	-48.66
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004760119	0	38	-1.0	-49.24	327.94	2.51	-46.73
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004760120	0	36	-1.0	-51.32	308.31	2.16	-49.16
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004760121	0	33	-1.0	-50.78	282.34	-1.03	-51.81
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004760122	0	38	-1.0	-49.55	304.51	2.25	-47.30
CCC(C)CCCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760123	0	46	-1.0	-47.76	362.39	3.93	-43.83
CCN(CC)S(=O)(=O)[N-]C(=O)COCCCOC	REAL250004760124	0	39	-1.0	-51.49	335.12	0.09	-51.40
CCCCCC(CC)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760125	0	46	-1.0	-49.01	365.97	4.22	-44.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004760126	0	31	-1.0	-52.55	295.72	0.78	-51.77
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004760127	0	40	-1.0	-47.75	326.51	1.98	-45.77
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004760128	0	32	-1.0	-51.88	300.18	0.12	-51.76
CCN(CC)S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004760129	0	38	-1.0	-51.38	309.48	1.13	-50.25
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004760130	0	41	-1.0	-47.54	339.22	1.00	-46.54
CCN(CC)S(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004760131	0	40	-1.0	-50.13	336.19	3.10	-47.03
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004760132	0	35	-1.0	-55.87	309.16	-0.24	-56.11
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004760133	0	40	-1.0	-48.69	333.09	1.98	-46.71
CCCC(CCC)CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760134	0	46	-1.0	-48.72	359.04	3.91	-44.81
CCN(CC)S(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004760135	0	34	-1.0	-48.17	301.72	1.59	-46.58
CCCC(=CC(=O)[N-]S(=O)(=O)N(CC)CC)CCC	REAL250004760136	0	44	-1.0	-49.33	357.12	4.23	-45.10
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004760137	0	40	-1.0	-49.23	329.20	2.01	-47.22
CCN(CC)S(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004760138	0	37	-1.0	-47.32	316.25	2.60	-44.72
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004760139	0	38	-1.0	-48.97	327.85	2.42	-46.55
C#CCCCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760140	0	36	-1.0	-47.88	310.87	2.50	-45.38
CCN(CC)S(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004760141	0	36	-1.0	-52.75	306.45	1.08	-51.67
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004760142	0	36	-1.0	-44.88	311.22	0.87	-44.01
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004760143	0	31	-1.0	-49.20	278.10	-2.53	-51.73
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004760144	0	34	-1.0	-50.14	300.09	-1.79	-51.93
CCN(CC)S(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004760145	0	35	-1.0	-61.54	313.99	1.32	-60.22
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004760146	0	41	-1.0	-50.00	339.48	3.89	-46.11
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760147	0	38	-1.0	-52.75	327.03	1.27	-51.48
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004760148	0	28	-1.0	-41.55	277.20	1.03	-40.52
CCN(CC)S(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004760149	0	39	-1.0	-58.80	336.26	0.12	-58.68
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004760150	0	37	-1.0	-47.81	321.62	1.87	-45.94
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760151	0	40	-1.0	-54.55	339.32	2.96	-51.59
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004760152	0	44	-1.0	-49.89	341.52	3.29	-46.60
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004760153	0	35	-1.0	-52.14	310.28	3.67	-48.47
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004760153	1	36	0.0	-65.44	313.70	4.16	-61.28
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004760154	0	36	-1.0	-44.69	315.43	-2.14	-46.83
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004760155	0	39	-1.0	-51.91	318.21	3.27	-48.64
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004760156	0	37	-1.0	-46.83	321.66	1.89	-44.94
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004760157	0	37	-1.0	-50.84	320.96	1.89	-48.95
C#CCOCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760158	0	34	-1.0	-46.42	306.68	0.45	-45.97
C=C(C)C(CC(=O)[N-]S(=O)(=O)N(CC)CC)OCC	REAL250004760159	0	42	-1.0	-50.10	353.63	2.70	-47.40
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760160	0	43	-1.0	-47.11	330.84	3.03	-44.08
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004760161	0	39	-1.0	-48.92	319.78	0.76	-48.16
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004760162	0	38	-1.0	-49.26	310.07	2.37	-46.89
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004760163	0	32	-1.0	-47.60	290.43	0.87	-46.73
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004760164	0	34	-1.0	-56.30	304.42	1.04	-55.26
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004760164	1	34	-1.0	-42.98	303.42	1.24	-41.74
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004760165	0	33	-1.0	-45.52	297.90	-1.17	-46.69
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004760166	0	30	-1.0	-44.46	272.92	0.28	-44.18
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(CC)CC	REAL250004760167	0	40	-1.0	-50.23	315.96	2.03	-48.20
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004760168	0	37	-1.0	-52.32	311.87	0.46	-51.86
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004760169	0	34	-1.0	-50.37	290.08	0.07	-50.30
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)N(CC)CC)C=C1	REAL250004760170	0	41	-1.0	-48.74	348.27	4.29	-44.45
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004760171	0	35	-1.0	-47.69	308.41	1.58	-46.11
CC#CCCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760172	0	36	-1.0	-49.85	315.98	2.89	-46.96
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004760173	0	36	-1.0	-46.21	298.84	-0.34	-46.55
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004760174	0	46	-1.0	-48.73	360.78	3.62	-45.11
CCN(CC)S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004760175	0	36	-1.0	-49.11	299.03	2.30	-46.81
CCN(CC)S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004760176	0	38	-1.0	-47.65	311.86	-2.14	-49.79
CCC(C(=O)[N-]S(=O)(=O)N(CC)CC)[NH+](CC)CC	REAL250004760177	0	46	0.0	-37.42	343.59	2.65	-34.77
CCC(C(=O)[N-]S(=O)(=O)N(CC)CC)N(CC)CC	REAL250004760177	1	45	-1.0	-50.86	344.60	0.88	-49.98
CCN(CC)S(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004760178	0	36	-1.0	-48.84	299.99	0.09	-48.75
CCN(CC)S(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004760179	0	33	-1.0	-53.95	303.90	-3.01	-56.96
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004760180	0	40	-1.0	-55.69	340.46	3.29	-52.40
CCN(CC)S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004760181	0	32	-1.0	-45.70	284.05	-2.45	-48.15
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004760182	0	35	-1.0	-58.50	310.07	1.43	-57.07
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004760183	0	44	-1.0	-46.83	323.28	3.75	-43.08
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004760184	0	31	-1.0	-44.56	285.10	0.44	-44.12
CCC1=CC(C(=O)[N-]S(=O)(=O)N(CC)CC)=NN1C	REAL250004760185	0	38	-1.0	-59.34	328.23	1.14	-58.20
CCN(CC)S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004760186	0	38	-1.0	-48.11	312.05	-2.43	-50.54
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004760187	0	39	-1.0	-51.96	313.60	0.55	-51.41
C#CCCCCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760188	0	39	-1.0	-49.09	337.15	3.50	-45.59
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004760189	0	44	-1.0	-49.65	342.19	3.37	-46.28
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004760190	0	41	-1.0	-49.38	329.61	2.90	-46.48
CCCN1C=C(C(=O)[N-]S(=O)(=O)N(CC)CC)C=N1	REAL250004760191	0	38	-1.0	-50.62	330.44	1.57	-49.05
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004760192	0	38	-1.0	-48.88	320.09	0.48	-48.40
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004760193	0	38	-1.0	-50.78	324.99	2.81	-47.97
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004760194	0	38	-1.0	-49.64	322.33	3.39	-46.25
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004760195	0	38	-1.0	-49.64	322.31	3.38	-46.26
CCC1CC(C(=O)[N-]S(=O)(=O)N(CC)CC)CCO1	REAL250004760196	0	42	-1.0	-48.72	340.56	1.58	-47.14
CCC(C)C(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760197	0	40	-1.0	-47.83	317.96	2.36	-45.47
CCN(CC)S(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004760198	0	41	-1.0	-49.08	342.67	1.42	-47.66
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004760199	0	36	-1.0	-49.90	309.73	0.23	-49.67
C=CCC1(C(=O)[N-]S(=O)(=O)N(CC)CC)CCC1	REAL250004760200	0	39	-1.0	-48.98	317.50	3.74	-45.24
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004760201	0	39	-1.0	-49.15	327.72	3.92	-45.23
CCN(CC)S(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004760202	0	39	-1.0	-51.25	318.59	0.79	-50.46
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004760203	0	39	-1.0	-46.30	315.42	0.73	-45.57
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004760204	0	42	-1.0	-57.47	341.36	2.08	-55.39
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004760205	0	37	-1.0	-50.84	320.96	1.89	-48.95
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004760206	0	29	-1.0	-47.43	291.07	1.71	-45.72
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004760207	0	36	-1.0	-48.44	315.94	1.68	-46.76
CCC(C)CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760208	0	37	-1.0	-47.40	301.83	1.91	-45.49
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004760209	0	41	-1.0	-50.05	320.91	2.75	-47.30
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004760210	0	29	-1.0	-48.10	291.20	1.74	-46.36
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004760211	0	42	-1.0	-53.02	333.46	1.25	-51.77
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CN(CC)N=C1	REAL250004760212	0	38	-1.0	-51.26	329.73	1.51	-49.75
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004760213	0	38	-1.0	-51.26	327.57	1.32	-49.94
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760214	0	41	-1.0	-49.80	341.12	4.00	-45.80
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004760215	0	34	-1.0	-52.42	300.43	1.26	-51.16
CCN(CC)S(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004760216	0	36	-1.0	-48.79	313.41	-0.33	-49.12
CCN(CC)S(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004760217	0	32	-1.0	-52.51	287.65	0.98	-51.53
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760218	0	42	-1.0	-51.35	342.09	1.41	-49.94
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004760219	0	32	-1.0	-55.36	284.47	-0.69	-56.05
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N(CC)CC)CC1	REAL250004760220	0	44	-1.0	-48.81	346.61	3.67	-45.14
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004760221	0	41	-1.0	-49.55	324.26	2.94	-46.61
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004760222	0	36	-1.0	-56.41	310.60	-1.75	-58.16
CCN(CC)S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004760223	0	36	-1.0	-45.64	300.74	-0.02	-45.66
CCN(CC)S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004760224	0	34	-1.0	-47.72	291.91	1.18	-46.54
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004760225	0	35	-1.0	-47.40	301.25	1.18	-46.22
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004760226	0	39	-1.0	-52.08	313.97	3.07	-49.01
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004760227	0	32	-1.0	-49.04	286.12	0.81	-48.23
CCN(CC)S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004760228	0	34	-1.0	-46.94	301.58	-0.39	-47.33
CCN(CC)S(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004760229	0	38	-1.0	-50.04	317.46	1.38	-48.66
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004760230	0	36	-1.0	-55.88	307.37	-0.18	-56.06
CCN(CC)S(=O)(=O)[N-]C(=O)C1(OC)CCCCC1	REAL250004760231	0	42	-1.0	-49.36	331.93	1.45	-47.91
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004760232	0	41	-1.0	-50.34	324.07	2.76	-47.58
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004760233	0	42	-1.0	-53.36	333.98	2.36	-51.00
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004760234	0	34	-1.0	-52.51	304.87	0.11	-52.40
CCOC1CC(CC(=O)[N-]S(=O)(=O)N(CC)CC)C1	REAL250004760235	0	42	-1.0	-51.94	348.51	1.88	-50.06
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004760236	0	36	-1.0	-44.69	305.79	-2.09	-46.78
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004760237	0	38	-1.0	-46.58	327.04	1.20	-45.38
CCN(CC)S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004760238	0	35	-1.0	-47.96	295.35	1.77	-46.19
CCC1=NC(C(=O)[N-]S(=O)(=O)N(CC)CC)=CO1	REAL250004760239	0	34	-1.0	-52.92	303.73	-1.83	-54.75
CCOC1=NC(C(=O)[N-]S(=O)(=O)N(CC)CC)=CO1	REAL250004760240	0	35	-1.0	-51.24	315.04	-3.40	-54.64
CCN(CC)S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004760241	0	39	-1.0	-50.04	317.53	3.03	-47.01
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004760242	0	33	-1.0	-57.29	306.25	2.55	-54.74
CCN(CC)S(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004760243	0	36	-1.0	-56.65	311.57	1.33	-55.32
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O	REAL250004760244	0	42	-1.0	-59.68	344.73	2.23	-57.45
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004760245	0	41	-1.0	-48.73	322.96	2.91	-45.82
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004760246	0	38	-1.0	-49.64	322.30	3.37	-46.27
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004760247	0	30	-1.0	-49.40	273.85	0.17	-49.23
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004760248	0	37	-1.0	-56.73	321.95	1.63	-55.10
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004760249	0	35	-1.0	-50.72	295.43	1.84	-48.88
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004760250	0	36	-1.0	-48.59	317.45	3.17	-45.42
CCN(CC)S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004760251	0	32	-1.0	-47.52	278.53	1.19	-46.33
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004760252	0	38	-1.0	-47.15	318.66	2.53	-44.62
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004760253	0	36	-1.0	-50.25	322.97	3.15	-47.10
CCOCC1(C(=O)[N-]S(=O)(=O)N(CC)CC)CC1	REAL250004760254	0	39	-1.0	-54.83	333.48	1.16	-53.67
CCN(CC)S(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004760255	0	39	-1.0	-53.22	316.92	2.16	-51.06
CCN(CC)S(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004760256	0	33	-1.0	-50.04	305.12	1.74	-48.30
CCC1CCCCC1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760257	0	44	-1.0	-48.72	335.54	3.46	-45.26
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760258	0	43	-1.0	-50.46	337.46	2.80	-47.66
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004760259	0	32	-1.0	-48.49	288.51	1.55	-46.94
CCCCC(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760260	0	40	-1.0	-48.35	327.04	2.71	-45.64
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004760261	0	31	-1.0	-43.17	276.96	-0.99	-44.16
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004760262	0	39	-1.0	-49.26	311.15	0.66	-48.60
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004760263	0	38	-1.0	-50.75	307.92	1.14	-49.61
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004760264	0	28	-1.0	-50.77	269.45	-0.80	-51.57
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004760265	0	34	-1.0	-54.91	309.82	0.53	-54.38
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004760266	0	33	-1.0	-43.02	304.45	1.49	-41.53
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004760267	0	38	-1.0	-45.49	321.75	2.70	-42.79
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004760268	0	35	-1.0	-40.01	297.85	1.37	-38.64
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004760269	0	38	-1.0	-47.90	308.83	0.15	-47.75
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004760270	0	35	-1.0	-45.62	302.24	1.92	-43.70
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004760271	0	42	-1.0	-46.28	325.40	0.17	-46.11
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004760271	1	43	0.0	-41.08	325.18	2.15	-38.93
CCC1=C(C(=O)[N-]S(=O)(=O)N(CC)CC)C=CO1	REAL250004760272	0	35	-1.0	-51.79	305.23	1.74	-50.05
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004760273	0	39	-1.0	-49.50	316.21	0.77	-48.73
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004760274	0	36	-1.0	-49.30	315.77	0.02	-49.28
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004760275	0	36	-1.0	-57.81	307.38	2.24	-55.57
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004760276	0	39	-1.0	-48.59	315.21	0.56	-48.03
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004760277	0	31	-1.0	-53.52	289.94	0.42	-53.10
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004760278	0	38	-1.0	-52.48	325.23	2.37	-50.11
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)N(CC)CC)=C1	REAL250004760279	0	37	-1.0	-49.78	320.92	1.88	-47.90
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004760280	0	31	-1.0	-44.44	294.85	0.89	-43.55
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004760281	0	40	-1.0	-54.98	334.10	2.65	-52.33
CCN(CC)S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004760282	0	35	-1.0	-53.35	313.72	-1.01	-54.36
CCN(CC)S(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004760283	0	36	-1.0	-48.15	313.87	2.29	-45.86
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004760284	0	34	-1.0	-46.69	311.14	0.82	-45.87
CCN(CC)S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004760285	0	35	-1.0	-48.14	313.91	0.23	-47.91
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004760286	0	40	-1.0	-45.45	332.21	2.20	-43.25
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004760287	0	31	-1.0	-46.52	279.53	0.91	-45.61
CCN(CC)S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004760288	0	37	-1.0	-49.86	310.70	0.29	-49.57
CCN(CC)S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004760289	0	34	-1.0	-50.50	292.50	-0.62	-51.12
CCN(CC)S(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004760290	0	36	-1.0	-51.40	305.62	1.53	-49.87
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004760291	0	34	-1.0	-48.72	299.78	1.09	-47.63
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004760292	0	34	-1.0	-44.70	295.43	1.26	-43.44
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004760293	0	33	-1.0	-49.86	305.78	0.06	-49.80
CCN(CC)S(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004760294	0	39	-1.0	-49.38	315.00	0.68	-48.70
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004760295	0	37	-1.0	-56.56	324.07	3.08	-53.48
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760296	0	41	-1.0	-49.20	332.50	2.62	-46.58
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004760297	0	34	-1.0	-48.07	305.87	-3.01	-51.08
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004760298	0	36	-1.0	-47.85	299.62	-0.08	-47.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004760299	0	29	-1.0	-50.25	280.42	0.74	-49.51
CCN(CC)S(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004760300	0	33	-1.0	-48.15	300.34	1.73	-46.42
CCC(C)CCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760301	0	40	-1.0	-47.64	324.17	2.59	-45.05
CCOC1(C(=O)[N-]S(=O)(=O)N(CC)CC)CCCC1	REAL250004760302	0	42	-1.0	-49.54	336.71	1.66	-47.88
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004760303	0	36	-1.0	-55.31	310.83	2.08	-53.23
CCC1OCCC1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760304	0	39	-1.0	-49.29	316.88	0.66	-48.63
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004760305	0	36	-1.0	-48.62	304.93	-0.11	-48.73
CCN(CC)S(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004760306	0	46	-1.0	-47.33	365.10	3.89	-43.44
CCN(CC)S(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004760307	0	44	-1.0	-49.31	356.70	1.81	-47.50
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004760308	0	38	-1.0	-49.38	307.19	2.15	-47.23
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004760309	0	32	-1.0	-52.37	296.03	1.93	-50.44
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004760310	0	35	-1.0	-52.90	304.66	1.51	-51.39
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004760311	0	39	-1.0	-50.75	333.29	4.22	-46.53
CCN(CC)S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004760312	0	29	-1.0	-47.96	269.69	-0.39	-48.35
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004760313	0	29	-1.0	-50.47	287.91	1.70	-48.77
CCN(CC)S(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004760314	0	39	-1.0	-52.42	321.91	1.29	-51.13
CCCC1=NC(C(=O)[N-]S(=O)(=O)N(CC)CC)=CO1	REAL250004760315	0	37	-1.0	-52.27	325.23	-1.06	-53.33
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004760316	0	31	-1.0	-50.64	281.76	-1.71	-52.35
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004760317	0	36	0.0	-57.95	313.44	4.16	-53.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004760317	1	35	-1.0	-47.36	310.02	3.66	-43.70
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004760318	0	35	-1.0	-53.52	309.60	1.58	-51.94
CCN(CC)S(=O)(=O)[N-]C(=O)C1(OC)CCOCC1	REAL250004760319	0	40	-1.0	-48.42	310.69	0.80	-47.62
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004760320	0	38	-1.0	-54.00	324.23	2.17	-51.83
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004760321	0	38	-1.0	-46.46	325.58	2.11	-44.35
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004760322	0	32	-1.0	-52.43	302.87	0.27	-52.16
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004760323	0	39	-1.0	-48.81	315.75	2.65	-46.16
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004760324	0	32	-1.0	-50.91	292.31	1.89	-49.02
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004760325	0	37	-1.0	-49.17	323.64	-0.18	-49.35
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004760326	0	39	-1.0	-48.26	316.99	3.19	-45.07
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CN=CC(C)=C1	REAL250004760327	0	40	-1.0	-47.78	343.08	2.52	-45.26
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004760328	0	36	-1.0	-45.79	316.42	1.67	-44.12
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004760329	0	29	-1.0	-47.04	268.89	0.81	-46.23
CCN(CC)S(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004760330	0	40	-1.0	-55.99	342.68	2.93	-53.06
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004760331	0	41	-1.0	-50.40	324.43	2.76	-47.64
CCN(CC)S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004760332	0	29	-1.0	-46.51	281.59	0.71	-45.80
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004760333	0	41	-1.0	-49.85	339.42	3.41	-46.44
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004760334	0	39	-1.0	-51.96	329.09	-0.66	-52.62
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004760335	0	44	-1.0	-49.71	338.56	3.28	-46.43
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760336	0	37	-1.0	-46.33	314.36	0.50	-45.83
CCN(CC)S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004760337	0	40	-1.0	-47.59	327.44	2.70	-44.89
CCCC1CCCC1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760338	0	44	-1.0	-50.92	350.85	3.85	-47.07
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004760339	0	32	-1.0	-48.81	301.16	0.31	-48.50
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004760340	0	39	-1.0	-48.97	328.75	1.91	-47.06
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004760341	0	30	-1.0	-47.75	294.81	1.66	-46.09
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004760342	0	28	-1.0	-52.89	267.99	-0.39	-53.28
CCC1CCCC1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760343	0	41	-1.0	-50.62	324.66	2.91	-47.71
C#CCOC(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760344	0	34	-1.0	-52.65	305.95	1.45	-51.20
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004760345	0	37	-1.0	-48.97	315.09	0.55	-48.42
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004760346	0	36	-1.0	-61.51	310.70	0.76	-60.75
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004760347	0	41	-1.0	-50.36	322.20	3.10	-47.26
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004760348	0	34	-1.0	-48.16	308.49	0.90	-47.26
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004760349	0	36	-1.0	-54.85	311.14	0.74	-54.11
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004760350	0	37	-1.0	-54.95	308.84	1.68	-53.27
CCN(CC)S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004760351	0	33	-1.0	-48.82	300.48	2.00	-46.82
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004760352	0	38	-1.0	-52.92	329.60	1.35	-51.57
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004760353	0	38	-1.0	-51.73	326.70	1.09	-50.64
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004760354	0	35	-1.0	-47.57	315.72	1.43	-46.14
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004760355	0	36	-1.0	-50.13	309.57	2.90	-47.23
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004760356	0	42	-1.0	-48.59	333.47	1.25	-47.34
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004760357	0	34	-1.0	-50.87	303.57	-0.88	-51.75
CCN(CC)S(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004760358	0	37	-1.0	-55.05	321.03	-3.16	-58.21
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760359	0	38	-1.0	-49.01	314.96	2.16	-46.85
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004760360	0	34	-1.0	-53.24	293.48	1.31	-51.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004760361	0	34	-1.0	-43.62	296.66	-0.20	-43.82
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1C	REAL250004760362	0	37	-1.0	-51.38	322.17	-0.29	-51.67
CCN(CC)S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004760363	0	36	-1.0	-49.11	306.83	2.55	-46.56
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004760364	0	42	-1.0	-50.17	323.70	3.26	-46.91
CCN(CC)S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004760365	0	33	-1.0	-55.70	293.36	1.50	-54.20
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004760366	0	32	-1.0	-51.16	295.83	1.86	-49.30
CCCC(OC)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760367	0	38	-1.0	-49.40	320.96	1.58	-47.82
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004760368	0	32	-1.0	-58.99	286.87	-0.08	-59.07
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004760369	0	31	-1.0	-55.03	291.40	0.88	-54.15
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004760370	0	35	-1.0	-55.29	310.04	-0.94	-56.23
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004760371	0	29	-1.0	-54.85	279.29	1.24	-53.61
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004760372	0	41	-1.0	-48.46	332.83	0.81	-47.65
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760373	0	38	-1.0	-49.66	320.17	2.87	-46.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004760374	0	28	-1.0	-49.09	269.16	-0.68	-49.77
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004760375	0	39	-1.0	-47.92	314.58	0.73	-47.19
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004760376	0	42	-1.0	-51.48	338.59	2.46	-49.02
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004760377	0	34	-1.0	-53.64	300.24	-1.77	-55.41
CCN(CC)S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004760378	0	38	-1.0	-47.60	319.98	2.98	-44.62
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004760379	0	36	-1.0	-52.69	316.75	0.85	-51.84
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004760380	0	34	-1.0	-49.47	307.30	0.80	-48.67
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004760381	0	34	-1.0	-46.84	311.54	0.90	-45.94
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004760382	0	37	-1.0	-52.74	322.72	-0.17	-52.91
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004760383	0	41	-1.0	-46.11	322.27	3.01	-43.10
CCN(CC)S(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004760384	0	39	-1.0	-56.57	325.87	1.18	-55.39
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N(CC)CC)O1	REAL250004760385	0	37	-1.0	-49.85	321.58	-1.02	-50.87
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004760386	0	35	-1.0	-51.33	309.69	-0.88	-52.21
CCN(CC)S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004760387	0	38	-1.0	-48.25	312.28	2.35	-45.90
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004760388	0	32	-1.0	-52.60	299.81	0.66	-51.94
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004760389	0	39	-1.0	-53.18	323.10	-0.49	-53.67
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004760390	0	36	-1.0	-46.24	307.34	2.14	-44.10
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004760391	0	34	-1.0	-56.36	301.67	-2.15	-58.51
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760392	0	37	-1.0	-52.11	330.55	3.93	-48.18
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004760393	0	40	-1.0	-54.19	339.24	2.24	-51.95
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004760394	0	31	-1.0	-53.32	282.37	-1.56	-54.88
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004760395	0	41	-1.0	-48.50	343.15	4.13	-44.37
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004760396	0	34	-1.0	-46.89	310.83	0.97	-45.92
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004760397	0	35	-1.0	-47.86	311.23	1.79	-46.07
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004760398	0	35	-1.0	-48.91	315.53	0.95	-47.96
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004760399	0	32	-1.0	-51.01	282.12	1.77	-49.24
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004760400	0	37	-1.0	-49.43	321.83	1.68	-47.75
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760401	0	36	-1.0	-47.67	309.26	2.15	-45.52
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004760402	0	41	-1.0	-51.09	333.70	0.62	-50.47
CCN(CC)S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004760403	0	33	-1.0	-46.21	285.60	-0.82	-47.03
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004760404	0	35	-1.0	-47.86	304.83	1.98	-45.88
CCC1=C(C(=O)[N-]S(=O)(=O)N(CC)CC)C=CN1C	REAL250004760405	0	39	-1.0	-58.57	328.86	2.96	-55.61
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004760406	0	38	-1.0	-49.79	309.34	2.32	-47.47
CCN(CC)S(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004760407	0	32	-1.0	-50.26	302.67	0.81	-49.45
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004760408	0	38	-1.0	-46.59	317.87	2.47	-44.12
CCN(CC)S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004760409	0	41	-1.0	-47.54	323.08	2.96	-44.58
CCN(CC)S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004760410	0	38	-1.0	-52.69	330.72	2.72	-49.97
CCOC1CC(C(=O)[N-]S(=O)(=O)N(CC)CC)C1	REAL250004760411	0	39	-1.0	-51.47	327.39	1.10	-50.37
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004760412	0	38	-1.0	-49.63	328.18	2.42	-47.21
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004760413	0	39	-1.0	-47.84	322.23	-0.86	-48.70
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004760414	0	37	-1.0	-45.70	320.16	2.60	-43.10
CCN(CC)S(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004760415	0	42	-1.0	-50.47	345.32	2.95	-47.52
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004760416	0	40	-1.0	-48.53	323.48	1.06	-47.47
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004760417	0	42	-1.0	-49.01	329.95	3.78	-45.23
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004760418	0	42	-1.0	-51.67	334.72	3.42	-48.25
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004760419	0	39	-1.0	-51.41	319.59	3.08	-48.33
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004760420	0	33	-1.0	-53.82	295.53	-0.13	-53.95
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004760421	0	37	-1.0	-53.35	303.47	0.31	-53.04
CCN(CC)S(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004760422	0	43	-1.0	-47.68	344.16	3.27	-44.41
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004760423	0	39	-1.0	-48.91	313.03	0.79	-48.12
CCN(CC)S(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004760424	0	42	-1.0	-52.62	339.43	1.83	-50.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004760425	0	38	-1.0	-59.24	310.25	3.25	-55.99
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004760426	0	38	-1.0	-48.78	312.23	2.52	-46.26
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004760427	0	35	-1.0	-47.52	319.09	1.26	-46.26
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760428	0	37	-1.0	-43.55	313.85	2.16	-41.39
CCN(CC)S(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004760429	0	41	-1.0	-51.36	331.07	2.00	-49.36
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004760430	0	44	-1.0	-50.62	345.38	3.38	-47.24
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004760431	0	35	-1.0	-59.23	305.30	0.60	-58.63
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004760432	0	39	-1.0	-50.76	333.30	4.22	-46.54
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004760433	0	31	-1.0	-45.15	294.74	0.98	-44.17
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760434	0	46	-1.0	-48.65	361.46	3.97	-44.68
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760435	0	43	-1.0	-48.58	336.71	3.02	-45.56
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004760436	0	40	-1.0	-49.11	323.03	1.81	-47.30
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004760437	0	35	-1.0	-47.38	300.32	1.10	-46.28
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004760438	0	41	-1.0	-46.70	330.17	0.97	-45.73
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004760439	0	38	-1.0	-52.00	312.31	2.43	-49.57
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)N(CC)CC)=N1	REAL250004760440	0	37	-1.0	-56.19	321.12	1.78	-54.41
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004760441	0	37	-1.0	-56.89	317.50	1.52	-55.37
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004760442	0	35	-1.0	-46.71	306.44	2.11	-44.60
C=CCC1(C(=O)[N-]S(=O)(=O)N(CC)CC)CCCC1	REAL250004760443	0	42	-1.0	-49.24	335.18	4.05	-45.19
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004760444	0	36	-1.0	-53.47	319.83	-0.75	-54.22
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004760445	0	31	-1.0	-43.63	284.86	1.01	-42.62
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004760446	0	37	-1.0	-49.87	303.81	2.62	-47.25
CCCC1=C(C(=O)[N-]S(=O)(=O)N(CC)CC)C=CN1	REAL250004760447	0	39	-1.0	-57.37	330.48	2.12	-55.25
CCN(CC)S(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004760448	0	41	-1.0	-49.66	338.16	2.08	-47.58
CCN(CC)S(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004760449	0	34	-1.0	-51.82	307.67	2.20	-49.62
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004760450	0	39	-1.0	-49.02	314.67	3.06	-45.96
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004760451	0	35	-1.0	-48.90	304.19	2.98	-45.92
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004760452	0	35	-1.0	-60.03	308.64	1.89	-58.14
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004760453	0	32	-1.0	-48.31	286.50	1.53	-46.78
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004760454	0	39	-1.0	-45.12	323.83	0.40	-44.72
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004760455	0	38	-1.0	-47.38	322.32	1.30	-46.08
CCN(CC)S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004760456	0	33	-1.0	-49.53	290.86	1.95	-47.58
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004760457	0	41	-1.0	-48.26	317.23	2.82	-45.44
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004760458	0	38	-1.0	-49.03	313.91	2.50	-46.53
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004760459	0	32	-1.0	-47.80	295.94	1.83	-45.97
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004760460	0	32	-1.0	-53.64	280.28	1.43	-52.21
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760461	0	38	-1.0	-47.86	310.99	2.01	-45.85
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CON=C1COC	REAL250004760462	0	35	-1.0	-48.84	313.14	-0.74	-49.58
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004760463	0	42	-1.0	-49.41	337.01	3.48	-45.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004760464	0	39	-1.0	-49.38	320.96	3.01	-46.37
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004760465	0	35	-1.0	-56.04	308.58	-0.31	-56.35
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004760466	0	35	-1.0	-59.33	308.18	0.77	-58.56
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004760467	0	39	-1.0	-50.15	324.28	3.13	-47.02
CCN(CC)S(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004760468	0	33	-1.0	-47.81	285.47	-0.13	-47.94
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004760469	0	34	-1.0	-47.25	292.15	0.83	-46.42
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004760470	0	40	-1.0	-59.57	333.97	3.42	-56.15
CCN(CC)S(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004760471	0	39	-1.0	-48.55	329.08	0.97	-47.58
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004760472	0	35	-1.0	-57.49	307.42	0.62	-56.87
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004760473	0	35	-1.0	-52.18	295.96	2.06	-50.12
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N(CC)CC)N=N1	REAL250004760474	0	35	-1.0	-52.58	316.74	-0.14	-52.72
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004760475	0	44	-1.0	-50.46	350.50	3.60	-46.86
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004760476	0	39	-1.0	-53.56	332.21	4.36	-49.20
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004760477	0	33	-1.0	-49.53	298.41	0.63	-48.90
CCN(CC)S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004760478	0	35	-1.0	-48.64	304.45	1.72	-46.92
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004760479	0	32	-1.0	-52.20	279.74	1.72	-50.48
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004760480	0	38	-1.0	-49.14	325.16	2.29	-46.85
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004760481	0	38	-1.0	-53.06	326.78	3.34	-49.72
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004760482	0	38	-1.0	-50.47	325.12	2.28	-48.19
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004760483	0	36	-1.0	-51.68	312.47	2.46	-49.22
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004760484	0	41	-1.0	-49.05	328.38	3.03	-46.02
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004760485	0	39	-1.0	-57.66	329.08	1.93	-55.73
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004760486	0	39	-1.0	-51.07	320.78	3.18	-47.89
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004760487	0	40	-1.0	-49.89	318.68	3.16	-46.73
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004760488	0	38	-1.0	-43.73	322.95	2.80	-40.93
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=NN(CC)C=C1	REAL250004760489	0	38	-1.0	-57.74	328.95	1.48	-56.26
CCN(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004760490	0	34	-1.0	-50.93	292.16	-0.15	-51.08
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O	REAL250004760491	0	41	-1.0	-57.08	341.49	-0.38	-57.46
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004760492	0	42	-1.0	-50.90	341.72	3.92	-46.98
CCN(CC)S(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004760493	0	39	-1.0	-47.99	338.43	3.03	-44.96
CCCC(C)(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760494	0	40	-1.0	-49.61	321.53	2.32	-47.29
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004760495	0	40	-1.0	-46.85	326.94	1.36	-45.49
CCN(CC)S(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004760496	0	41	-1.0	-50.63	324.19	2.61	-48.02
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004760497	0	35	-1.0	-56.69	316.04	-0.07	-56.76
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004760498	0	36	-1.0	-44.60	317.64	2.70	-41.90
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004760499	0	36	-1.0	-48.63	297.86	2.42	-46.21
CCN(CC)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004760500	0	36	-1.0	-49.38	314.88	2.24	-47.14
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004760501	0	32	-1.0	-50.32	289.62	0.72	-49.60
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004760502	0	41	-1.0	-53.80	339.85	3.96	-49.84
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004760503	0	39	-1.0	-49.45	314.63	2.98	-46.47
CCN(CC)S(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004760504	0	40	-1.0	-50.14	343.12	2.66	-47.48
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004760505	0	35	-1.0	-52.40	310.99	3.09	-49.31
CCN(CC)S(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004760506	0	40	-1.0	-49.58	325.98	0.40	-49.18
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004760507	0	35	-1.0	-48.61	310.53	2.35	-46.26
CCN(CC)S(=O)(=O)[N-]C(=O)CCOCCCOC	REAL250004760508	0	42	-1.0	-46.29	356.07	-0.22	-46.51
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004760509	0	35	-1.0	-50.56	306.69	1.63	-48.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004760510	0	36	-1.0	-55.61	310.80	1.65	-53.96
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760511	0	40	-1.0	-47.49	327.55	2.46	-45.03
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004760512	0	35	-1.0	-44.76	304.75	-0.64	-45.40
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004760513	0	40	-1.0	-59.78	331.10	3.40	-56.38
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004760514	0	39	-1.0	-51.95	332.20	4.37	-47.58
CCN(CC)S(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004760515	0	42	-1.0	-51.26	328.35	2.88	-48.38
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004760516	0	38	-1.0	-47.64	325.52	2.35	-45.29
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004760517	0	38	-1.0	-50.42	308.81	2.12	-48.30
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760518	0	39	-1.0	-52.97	314.49	2.07	-50.90
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004760519	0	42	-1.0	-48.90	335.39	1.51	-47.39
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004760520	0	35	-1.0	-53.11	312.20	-0.03	-53.14
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004760521	0	35	-1.0	-46.34	307.76	2.03	-44.31
CCN(CC)S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004760522	0	32	-1.0	-55.53	292.96	0.52	-55.01
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004760523	0	42	-1.0	-49.44	336.71	3.28	-46.16
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004760524	0	42	-1.0	-48.65	346.75	1.72	-46.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004760525	0	31	-1.0	-59.21	283.41	0.45	-58.76
CCN(CC)S(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004760526	0	32	-1.0	-52.24	284.61	0.84	-51.40
CCN(CC)S(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004760527	0	36	-1.0	-48.59	308.82	-0.59	-49.18
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004760528	0	38	-1.0	-47.14	324.21	2.35	-44.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004760529	0	33	-1.0	-44.80	299.77	0.37	-44.43
CCCC(OCC)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760530	0	41	-1.0	-51.34	338.15	2.34	-49.00
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004760531	0	36	-1.0	-48.53	305.48	0.14	-48.39
CCOC(C(=O)[N-]S(=O)(=O)N(CC)CC)C1CC1	REAL250004760532	0	39	-1.0	-51.46	329.49	2.74	-48.72
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004760533	0	33	-1.0	-50.86	305.57	2.44	-48.42
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004760534	0	41	-1.0	-53.60	343.19	4.17	-49.43
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004760535	0	36	-1.0	-51.54	317.06	1.47	-50.07
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004760536	0	40	-1.0	-46.56	335.54	2.35	-44.21
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004760537	0	31	-1.0	-52.92	288.87	0.03	-52.89
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004760538	0	31	-1.0	-46.84	277.81	-3.55	-50.39
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004760539	0	42	-1.0	-49.72	338.96	3.71	-46.01
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760540	0	38	-1.0	-47.61	314.35	1.70	-45.91
CCN(CC)S(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004760541	0	35	-1.0	-48.23	307.30	2.43	-45.80
CCN(CC)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004760541	1	36	0.0	-44.45	310.72	2.95	-41.50
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004760542	0	32	-1.0	-45.73	296.97	0.93	-44.80
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004760543	0	41	-1.0	-50.16	348.20	4.17	-45.99
CCOC1(C(=O)[N-]S(=O)(=O)N(CC)CC)CCC1	REAL250004760544	0	39	-1.0	-49.57	321.91	1.05	-48.52
CCCCC(C(=O)[N-]S(=O)(=O)N(CC)CC)C(C)C	REAL250004760545	0	46	-1.0	-48.05	355.51	4.20	-43.85
CCN(CC)S(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004760546	0	39	-1.0	-50.27	324.42	2.18	-48.09
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004760547	0	34	-1.0	-49.01	291.43	0.02	-48.99
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004760548	0	36	-1.0	-49.11	299.85	2.50	-46.61
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004760549	0	42	-1.0	-48.96	338.92	3.72	-45.24
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004760550	0	32	-1.0	-57.64	301.98	0.44	-57.20
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004760551	0	29	-1.0	-50.76	287.92	1.71	-49.05
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004760552	0	36	-1.0	-49.81	304.03	2.52	-47.29
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004760553	0	37	-1.0	-53.47	323.57	0.13	-53.34
CCN(CC)S(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004760554	0	35	-1.0	-51.65	307.36	0.76	-50.89
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004760555	0	29	-1.0	-51.41	287.89	1.64	-49.77
CCC(CC(=O)[N-]S(=O)(=O)N(CC)CC)C(C)(C)C	REAL250004760556	0	46	-1.0	-48.71	341.80	3.13	-45.58
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004760557	0	32	-1.0	-50.38	300.04	1.24	-49.14
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004760558	0	31	-1.0	-49.25	287.86	-2.25	-51.50
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004760559	0	34	-1.0	-52.08	304.21	1.32	-50.76
CCOC(C(=O)[N-]S(=O)(=O)N(CC)CC)C(C)C	REAL250004760560	0	41	-1.0	-50.91	335.04	2.71	-48.20
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004760561	0	41	-1.0	-45.09	329.82	0.08	-45.01
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004760562	0	38	-1.0	-45.83	316.60	-0.37	-46.20
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004760563	0	31	-1.0	-45.87	279.49	0.22	-45.65
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760564	0	34	-1.0	-46.28	300.98	0.95	-45.33
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004760565	0	36	-1.0	-49.29	317.75	2.47	-46.82
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004760566	0	37	-1.0	-65.12	319.46	-1.91	-67.03
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760567	0	38	-1.0	-45.94	318.28	-0.99	-46.93
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004760568	0	32	-1.0	-52.52	283.87	1.23	-51.29
CCN(CC)S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004760569	0	34	-1.0	-46.99	297.53	-0.86	-47.85
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004760570	0	35	-1.0	-60.80	308.67	2.62	-58.18
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004760571	0	37	-1.0	-46.97	320.85	1.54	-45.43
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004760572	0	35	-1.0	-51.57	312.92	2.66	-48.91
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004760573	0	39	-1.0	-51.82	314.97	2.98	-48.84
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004760574	0	35	-1.0	-53.37	301.33	2.16	-51.21
CCN(CC)S(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004760575	0	42	-1.0	-50.90	334.78	1.90	-49.00
CCN(CC)S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004760576	0	40	-1.0	-49.60	322.41	0.96	-48.64
CCOC(C)(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760577	0	38	-1.0	-52.12	313.68	1.33	-50.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004760578	0	33	-1.0	-51.38	310.20	1.37	-50.01
CCN(CC)S(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004760579	0	32	-1.0	-51.85	300.79	1.27	-50.58
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004760580	0	39	-1.0	-50.45	324.13	3.32	-47.13
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004760581	0	39	-1.0	-63.75	326.00	0.60	-63.15
CCN(CC)S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004760582	0	36	-1.0	-47.01	303.60	0.00	-47.01
CCN(CC)S(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004760583	0	39	-1.0	-50.29	317.88	3.39	-46.90
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004760584	0	39	-1.0	-51.01	319.01	2.92	-48.09
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004760585	0	42	-1.0	-52.56	326.38	3.03	-49.53
CCN(CC)S(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004760586	0	38	-1.0	-46.09	317.10	1.61	-44.48
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004760587	0	30	-1.0	-53.47	273.88	-0.73	-54.20
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004760588	0	35	-1.0	-61.73	306.35	0.94	-60.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004760589	0	39	-1.0	-46.94	317.60	0.60	-46.34
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004760590	0	40	-1.0	-49.97	308.98	2.82	-47.15
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C	REAL250004760591	0	38	-1.0	-52.45	327.06	1.42	-51.03
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004760592	0	35	-1.0	-45.84	321.20	1.37	-44.47
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004760593	0	46	-1.0	-45.68	338.01	3.03	-42.65
CCN(CC)S(=O)(=O)[N-]C(=O)C=CCOC	REAL250004760594	0	33	-1.0	-50.74	292.32	-0.49	-51.23
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CC)CCNC1=O	REAL250004760595	0	39	-1.0	-49.50	316.35	-0.72	-50.22
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004760596	0	34	-1.0	-54.89	304.01	1.07	-53.82
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004760597	0	34	-1.0	-43.55	300.65	1.10	-42.45
CCN(CC)S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004760598	0	30	-1.0	-44.98	286.56	0.67	-44.31
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004760599	0	32	-1.0	-49.14	299.99	0.07	-49.07
CCOCCCCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760600	0	44	-1.0	-49.27	365.39	2.23	-47.04
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004760601	0	31	-1.0	-54.21	278.73	0.06	-54.15
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004760602	0	34	-1.0	-46.10	304.54	3.39	-42.71
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004760603	0	39	-1.0	-50.65	324.99	3.35	-47.30
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1	REAL250004760604	0	38	-1.0	-51.91	324.76	1.29	-50.62
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004760605	0	35	-1.0	-54.30	308.98	0.40	-53.90
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)N(CC)CC)N=C1	REAL250004760606	0	40	-1.0	-54.49	341.76	2.65	-51.84
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004760607	0	40	-1.0	-54.51	321.09	1.97	-52.54
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004760608	0	30	-1.0	-52.01	276.68	-2.16	-54.17
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004760609	0	35	-1.0	-51.03	313.38	-0.37	-51.40
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004760610	0	34	-1.0	-50.75	302.80	-1.55	-52.30
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004760611	0	39	-1.0	-63.66	324.76	1.89	-61.77
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760612	0	44	-1.0	-51.54	341.70	3.40	-48.14
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004760613	0	34	-1.0	-51.70	305.24	1.33	-50.37
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004760614	0	32	-1.0	-52.31	287.33	0.85	-51.46
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004760615	0	35	-1.0	-53.28	308.09	2.33	-50.95
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004760616	0	36	-1.0	-62.38	304.37	-0.49	-62.87
CCN(CC)S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004760617	0	35	-1.0	-49.35	301.30	-2.34	-51.69
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004760618	0	32	-1.0	-49.68	282.13	0.22	-49.46
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004760619	0	34	-1.0	-58.36	304.12	0.66	-57.70
CCN(CC)S(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004760620	0	41	-1.0	-51.62	336.96	-0.62	-52.24
CCCC(CC)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760621	0	40	-1.0	-48.46	322.97	2.67	-45.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004760622	0	37	-1.0	-51.94	320.83	3.61	-48.33
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004760623	0	39	-1.0	-48.44	313.57	2.91	-45.53
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C=C1	REAL250004760624	0	39	-1.0	-57.65	328.99	3.12	-54.53
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004760625	0	35	-1.0	-50.40	302.10	1.85	-48.55
CCN(CC)S(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004760626	0	42	-1.0	-47.93	331.34	2.23	-45.70
CCN(CC)S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004760627	0	36	-1.0	-47.32	306.57	-1.61	-48.93
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC	REAL250004760628	0	38	-1.0	-58.66	323.24	1.66	-57.00
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004760629	0	33	-1.0	-50.81	305.42	2.32	-48.49
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004760630	0	39	-1.0	-48.36	329.88	3.67	-44.69
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760631	0	38	-1.0	-45.71	307.23	2.16	-43.55
CCN(CC)S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004760632	0	33	-1.0	-50.99	290.31	1.00	-49.99
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004760633	0	36	-1.0	-52.12	302.18	1.07	-51.05
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004760634	0	40	-1.0	-47.46	330.15	1.64	-45.82
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004760635	0	42	-1.0	-53.02	342.12	2.01	-51.01
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004760636	0	39	-1.0	-49.66	321.30	0.39	-49.27
C=C1CCC(C(=O)[N-]S(=O)(=O)N(CC)CC)CC1	REAL250004760637	0	39	-1.0	-48.42	319.91	2.86	-45.56
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004760638	0	42	-1.0	-48.51	325.91	3.27	-45.24
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004760639	0	36	-1.0	-48.96	313.32	2.06	-46.90
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004760640	0	34	-1.0	-44.31	300.80	1.09	-43.22
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004760641	0	39	-1.0	-49.89	313.73	1.74	-48.15
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004760642	0	39	-1.0	-50.20	315.57	3.10	-47.10
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004760643	0	36	-1.0	-49.77	300.06	2.87	-46.90
CCN(CC)S(=O)(=O)[N-]C(=O)C1(OC)CCSC1	REAL250004760644	0	37	-1.0	-44.57	313.87	0.44	-44.13
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004760645	0	35	-1.0	-55.96	306.37	1.10	-54.86
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760646	0	40	-1.0	-48.98	321.75	1.22	-47.76
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004760647	0	39	-1.0	-60.12	325.12	-1.57	-61.69
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004760648	0	39	-1.0	-49.81	317.72	2.80	-47.01
C#CCSCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760649	0	31	-1.0	-49.83	295.68	1.72	-48.11
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)=O)=C1	REAL250004760650	0	36	-1.0	-55.43	319.42	0.88	-54.55
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004760651	0	30	-1.0	-58.67	274.48	-0.44	-59.11
CCN(CC)S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004760652	0	35	-1.0	-47.91	294.25	1.39	-46.52
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004760653	0	36	-1.0	-58.98	319.38	-1.73	-60.71
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760654	0	39	-1.0	-47.00	327.38	1.27	-45.73
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004760655	0	36	-1.0	-49.21	314.65	0.93	-48.28
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004760656	0	31	-1.0	-46.95	280.37	0.26	-46.69
CCN(CC)S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004760657	0	33	-1.0	-45.54	296.31	0.02	-45.52
CCN(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004760658	0	36	-1.0	-51.76	301.17	2.44	-49.32
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004760659	0	36	-1.0	-59.23	319.86	2.80	-56.43
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004760660	0	39	-1.0	-48.61	317.37	3.04	-45.57
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004760661	0	38	-1.0	-55.42	318.08	2.55	-52.87
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004760662	0	42	-1.0	-48.83	330.59	3.66	-45.17
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004760663	0	36	-1.0	-48.31	319.85	3.33	-44.98
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004760664	0	36	-1.0	-49.68	300.77	2.18	-47.50
CCCCC1(C(=O)[N-]S(=O)(=O)N(CC)CC)CC1	REAL250004760665	0	41	-1.0	-51.61	340.90	3.42	-48.19
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004760666	0	34	-1.0	-55.54	301.54	1.05	-54.49
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004760667	0	46	-1.0	-44.80	336.77	3.58	-41.22
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004760668	0	34	-1.0	-49.06	302.31	1.04	-48.02
C=CC(CC)CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760669	0	38	-1.0	-46.76	315.66	2.41	-44.35
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004760670	0	35	-1.0	-58.39	310.89	3.60	-54.79
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760671	0	38	-1.0	-48.07	333.41	2.27	-45.80
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004760672	0	34	-1.0	-53.50	307.34	0.72	-52.78
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004760673	0	37	-1.0	-60.94	317.94	3.06	-57.88
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004760674	0	37	-1.0	-50.05	323.69	1.78	-48.27
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004760675	0	43	-1.0	-51.61	338.90	0.65	-50.96
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004760675	1	44	0.0	-40.23	340.03	2.70	-37.53
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004760675	1	44	0.0	-39.00	339.03	2.65	-36.35
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760676	0	39	-1.0	-47.75	321.64	0.78	-46.97
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004760677	0	41	-1.0	-50.33	339.41	3.90	-46.43
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004760678	0	34	-1.0	-49.00	306.17	-1.37	-50.37
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004760679	0	34	-1.0	-51.72	306.01	-3.15	-54.87
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004760680	0	34	-1.0	-44.33	305.09	-1.48	-45.81
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004760681	0	37	-1.0	-44.51	308.54	1.93	-42.58
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004760682	0	36	-1.0	-48.45	305.12	-0.13	-48.58
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004760683	0	29	-1.0	-46.16	271.86	0.28	-45.88
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004760684	0	38	-1.0	-51.42	312.76	2.49	-48.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004760685	0	44	-1.0	-51.75	339.56	2.98	-48.77
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004760686	0	37	-1.0	-54.97	316.34	1.68	-53.29
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004760687	0	36	-1.0	-48.87	300.53	2.17	-46.70
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004760688	0	39	-1.0	-50.30	313.00	0.16	-50.14
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004760689	0	34	-1.0	-57.84	304.07	0.70	-57.14
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004760690	0	37	-1.0	-56.56	317.57	1.56	-55.00
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004760691	0	42	-1.0	-47.40	328.29	1.17	-46.23
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N(CC)CC)C=N1	REAL250004760692	0	36	-1.0	-50.78	321.74	1.36	-49.42
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004760693	0	44	-1.0	-50.48	341.74	3.36	-47.12
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CC(C)C)COC1	REAL250004760694	0	42	-1.0	-50.32	333.91	1.01	-49.31
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004760695	0	34	-1.0	-60.54	301.42	-0.59	-61.13
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004760696	0	37	-1.0	-46.20	323.71	1.83	-44.37
CCN(CC)S(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004760697	0	44	-1.0	-49.90	348.31	3.51	-46.39
CCN(CC)S(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004760698	0	46	-1.0	-48.43	350.88	3.93	-44.50
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004760699	0	33	-1.0	-39.91	291.67	-0.49	-40.40
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004760700	0	35	-1.0	-48.84	304.99	-1.82	-50.66
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N(CC)CC)CCC1	REAL250004760701	0	39	-1.0	-46.51	323.51	2.89	-43.62
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004760702	0	33	-1.0	-49.42	308.35	2.73	-46.69
CCN(CC)S(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004760703	0	42	-1.0	-51.72	338.98	2.66	-49.06
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004760704	0	38	-1.0	-46.21	328.31	2.89	-43.32
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004760705	0	34	-1.0	-53.38	305.63	0.94	-52.44
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004760706	0	37	-1.0	-49.66	307.25	0.71	-48.95
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004760707	0	41	-1.0	-47.79	338.51	3.35	-44.44
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004760708	0	42	-1.0	-49.20	333.34	1.14	-48.06
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004760709	0	42	-1.0	-51.23	336.98	3.74	-47.49
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004760710	0	39	-1.0	-54.34	320.65	0.95	-53.39
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004760711	0	39	-1.0	-49.45	309.93	2.89	-46.56
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004760712	0	38	-1.0	-53.92	326.92	1.81	-52.11
CCC1=NC(C(=O)[N-]S(=O)(=O)N(CC)CC)=CS1	REAL250004760713	0	34	-1.0	-55.01	312.15	0.53	-54.48
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004760714	0	42	-1.0	-48.91	330.96	3.67	-45.24
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004760715	0	42	-1.0	-47.75	331.33	3.55	-44.20
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004760716	0	37	-1.0	-50.35	305.89	0.78	-49.57
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004760717	0	42	-1.0	-52.13	334.65	3.43	-48.70
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004760718	0	35	-1.0	-50.54	310.20	1.60	-48.94
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004760719	0	36	-1.0	-53.11	318.84	2.58	-50.53
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004760720	0	38	-1.0	-47.82	314.83	2.56	-45.26
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004760721	0	32	-1.0	-52.75	276.54	1.27	-51.48
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004760722	0	40	-1.0	-52.27	320.74	3.48	-48.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004760723	0	42	-1.0	-50.21	333.39	3.47	-46.74
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760724	0	41	-1.0	-51.81	338.76	4.45	-47.36
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004760725	0	35	-1.0	-69.82	307.87	1.76	-68.06
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004760726	0	36	-1.0	-51.10	315.32	3.36	-47.74
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004760727	0	42	-1.0	-49.68	325.92	3.47	-46.21
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004760728	0	34	-1.0	-47.80	301.51	0.82	-46.98
CCN(CC)S(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004760729	0	36	-1.0	-51.94	306.03	1.53	-50.41
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004760730	0	42	-1.0	-48.85	332.96	3.74	-45.11
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004760731	0	31	-1.0	-46.56	290.75	0.39	-46.17
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004760732	0	35	-1.0	-66.79	309.54	3.39	-63.40
CCOCCOCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760733	0	42	-1.0	-47.74	356.38	0.13	-47.61
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004760734	0	32	-1.0	-49.85	283.86	1.46	-48.39
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004760735	0	40	-1.0	-53.82	334.03	1.57	-52.25
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004760736	0	34	-1.0	-43.36	290.80	1.15	-42.21
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004760737	0	39	-1.0	-53.65	320.91	-1.26	-54.91
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004760738	0	35	-1.0	-48.15	317.26	2.63	-45.52
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004760739	0	34	-1.0	-51.39	291.44	1.13	-50.26
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004760740	0	35	-1.0	-50.50	299.81	2.03	-48.47
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004760741	0	36	-1.0	-44.60	317.64	2.70	-41.90
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004760742	0	39	-1.0	-53.67	326.80	4.32	-49.35
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004760743	0	32	-1.0	-49.76	302.95	0.72	-49.04
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004760744	0	33	-1.0	-58.00	304.08	1.61	-56.39
CCN(CC)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004760745	0	36	-1.0	-48.40	314.11	2.75	-45.65
C=C(C)CCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760746	0	38	-1.0	-47.63	322.53	2.63	-45.00
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004760747	0	38	-1.0	-49.07	323.17	0.13	-48.94
CCN(CC)S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004760748	0	33	-1.0	-49.97	291.19	0.83	-49.14
CCN(CC)S(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004760749	0	32	-1.0	-50.22	299.52	0.67	-49.55
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004760750	0	42	-1.0	-46.43	333.67	1.30	-45.13
CCC(C(=O)[N-]S(=O)(=O)N(CC)CC)C(C)C	REAL250004760751	0	40	-1.0	-48.04	312.55	2.66	-45.38
CCN(CC)S(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004760752	0	34	-1.0	-51.72	301.83	-0.39	-52.11
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760753	0	39	-1.0	-52.35	330.71	4.23	-48.12
CCN(CC)S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004760754	0	33	-1.0	-50.24	306.86	0.74	-49.50
CCN(CC)S(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004760755	0	38	-1.0	-49.70	313.06	2.41	-47.29
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004760756	0	34	-1.0	-46.55	301.77	1.06	-45.49
CCN(CC)S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004760757	0	37	-1.0	-50.67	309.20	0.79	-49.88
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004760758	0	38	-1.0	-49.96	323.57	2.24	-47.72
CCC1=C(C(=O)[N-]S(=O)(=O)N(CC)CC)C=C(C)O1	REAL250004760759	0	38	-1.0	-52.25	327.15	2.57	-49.68
CCC1=CC(C(=O)[N-]S(=O)(=O)N(CC)CC)=C(C)O1	REAL250004760760	0	38	-1.0	-51.40	327.14	2.57	-48.83
CCN(CC)S(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004760761	0	36	-1.0	-44.94	306.27	-0.05	-44.99
CCN(CC)S(=O)(=O)[N-]C(=O)CCCC(C)(C)CC	REAL250004760762	0	46	-1.0	-47.62	357.83	3.61	-44.01
CCC1=C(C(=O)[N-]S(=O)(=O)N(CC)CC)OC=N1	REAL250004760763	0	34	-1.0	-49.64	299.61	-1.79	-51.43
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004760764	0	31	-1.0	-54.19	285.76	-0.13	-54.32
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004760765	0	41	-1.0	-50.54	327.77	2.59	-47.95
CCN(CC)S(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004760766	0	38	-1.0	-46.83	325.39	2.46	-44.37
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004760767	0	32	-1.0	-49.18	278.74	1.26	-47.92
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004760768	0	37	-1.0	-49.45	321.39	1.70	-47.75
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004760769	0	38	-1.0	-49.98	307.31	2.05	-47.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004760770	0	40	-1.0	-53.77	333.57	-0.62	-54.39
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760771	0	36	-1.0	-57.76	310.12	1.50	-56.26
C#CC1(C(=O)[N-]S(=O)(=O)N(CC)CC)CCCC1	REAL250004760772	0	37	-1.0	-50.75	313.56	2.67	-48.08
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004760773	0	36	-1.0	-61.64	307.22	1.85	-59.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004760774	0	35	-1.0	-42.99	305.70	0.64	-42.35
CCN(CC)S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004760775	0	42	-1.0	-51.54	327.98	3.20	-48.34
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004760776	0	34	-1.0	-47.99	305.04	2.67	-45.32
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004760777	0	40	-1.0	-49.82	315.75	0.90	-48.92
CCC(CCOC)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760778	0	41	-1.0	-48.73	335.14	0.95	-47.78
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004760779	0	35	-1.0	-49.01	305.65	0.37	-48.64
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004760780	0	35	-1.0	-44.83	305.67	1.25	-43.58
CCC1=C(C(=O)[N-]S(=O)(=O)N(CC)CC)N=CS1	REAL250004760781	0	34	-1.0	-54.71	307.24	0.63	-54.08
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004760782	0	34	-1.0	-49.65	290.04	0.55	-49.10
CCCN1C=CC(C(=O)[N-]S(=O)(=O)N(CC)CC)=N1	REAL250004760783	0	38	-1.0	-58.88	329.66	1.53	-57.35
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004760784	0	34	-1.0	-42.60	300.02	1.54	-41.06
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004760785	0	36	-1.0	-53.17	303.93	2.95	-50.22
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004760786	0	38	-1.0	-52.79	319.57	2.38	-50.41
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004760787	0	36	-1.0	-43.66	310.31	2.58	-41.08
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004760788	0	32	-1.0	-48.45	283.06	-3.30	-51.75
CCN(CC)S(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004760789	0	38	-1.0	-48.16	312.60	-4.11	-52.27
CCN(CC)S(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004760790	0	36	-1.0	-48.60	308.18	-1.64	-50.24
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004760791	0	37	-1.0	-46.81	323.00	2.82	-43.99
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004760792	0	40	-1.0	-49.05	327.32	0.98	-48.07
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004760793	0	38	-1.0	-57.27	324.38	2.22	-55.05
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(CC)(CC)C1	REAL250004760794	0	44	-1.0	-49.74	345.60	3.40	-46.34
CCN(CC)S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004760795	0	30	-1.0	-48.81	275.70	-0.97	-49.78
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004760796	0	42	-1.0	-50.49	333.57	3.45	-47.04
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004760797	0	38	-1.0	-56.28	328.65	2.39	-53.89
CCN(CC)S(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004760798	0	38	-1.0	-47.64	319.08	2.64	-45.00
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004760799	0	35	-1.0	-55.08	305.64	1.03	-54.05
CCN(CC)S(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004760800	0	37	-1.0	-49.47	323.88	1.61	-47.86
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004760801	0	35	-1.0	-56.58	314.76	0.91	-55.67
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004760802	0	37	-1.0	-44.80	310.48	1.34	-43.46
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CN=C(C)S1	REAL250004760803	0	34	-1.0	-48.54	312.09	0.82	-47.72
CCCC(CC)CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760804	0	43	-1.0	-48.41	341.36	3.27	-45.14
CCN(CC)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004760805	0	33	-1.0	-48.49	301.36	2.27	-46.22
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760806	0	37	-1.0	-43.75	329.64	-1.53	-45.28
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(COC)C=CO1	REAL250004760807	0	36	-1.0	-51.02	317.68	-0.03	-51.05
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004760808	0	35	-1.0	-49.81	307.54	-0.27	-50.08
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004760809	0	34	-1.0	-48.55	297.08	-2.79	-51.34
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004760810	0	38	-1.0	-50.35	328.09	0.93	-49.42
CCN(CC)S(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004760811	0	40	-1.0	-49.64	332.92	0.50	-49.14
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004760812	0	32	-1.0	-51.00	293.34	-0.14	-51.14
CCN(CC)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004760813	0	35	-1.0	-47.00	302.43	1.95	-45.05
CCN(CC)S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004760814	0	35	-1.0	-46.76	305.25	2.23	-44.53
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004760815	0	30	-1.0	-51.67	291.27	0.05	-51.62
CCN(CC)S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004760816	0	31	-1.0	-46.77	277.76	-3.53	-50.30
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004760817	0	31	-1.0	-46.84	277.80	-3.53	-50.37
CCC(CC(=O)[N-]S(=O)(=O)N(CC)CC)C1CC1	REAL250004760818	0	41	-1.0	-47.61	331.07	3.27	-44.34
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004760819	0	36	-1.0	-51.27	306.73	2.77	-48.50
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004760820	0	37	-1.0	-49.73	318.13	-1.79	-51.52
CCN(CC)S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004760821	0	36	-1.0	-45.74	311.27	0.69	-45.05
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004760822	0	36	-1.0	-49.79	306.27	-1.27	-51.06
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004760823	0	34	-1.0	-50.01	307.68	1.66	-48.35
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004760824	0	34	-1.0	-46.44	303.39	-1.96	-48.40
CCN(CC)S(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004760825	0	41	-1.0	-46.97	337.26	3.28	-43.69
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004760826	0	40	-1.0	-52.53	328.01	1.19	-51.34
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004760827	0	39	-1.0	-51.05	325.20	4.14	-46.91
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004760828	0	35	-1.0	-55.38	295.57	1.77	-53.61
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004760829	0	41	-1.0	-50.56	328.34	2.90	-47.66
CCC1=C(C(=O)[N-]S(=O)(=O)N(CC)CC)C(C)=CO1	REAL250004760830	0	38	-1.0	-54.52	330.77	2.36	-52.16
CCN(CC)S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004760831	0	42	-1.0	-52.64	328.93	3.34	-49.30
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)CCOC	REAL250004760832	0	44	-1.0	-45.72	346.47	1.31	-44.41
CCSC(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760833	0	35	-1.0	-50.02	308.35	1.76	-48.26
CCN(CC)S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004760834	0	37	-1.0	-51.73	310.38	-0.16	-51.89
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004760835	0	41	-1.0	-49.74	329.59	2.89	-46.85
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004760836	0	34	-1.0	-46.47	295.01	1.47	-45.00
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004760837	0	37	-1.0	-48.06	315.98	1.75	-46.31
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004760838	0	38	-1.0	-51.46	323.53	2.34	-49.12
CCN(CC)S(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004760839	0	42	-1.0	-53.18	337.04	1.82	-51.36
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004760840	0	36	-1.0	-50.97	317.36	0.72	-50.25
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004760841	0	31	-1.0	-44.95	286.15	0.68	-44.27
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004760842	0	34	-1.0	-51.34	307.55	-0.00	-51.34
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004760843	0	31	-1.0	-40.15	290.70	0.46	-39.69
CCN(CC)S(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004760844	0	35	-1.0	-50.47	312.80	0.53	-49.94
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@H]1C(=O)OC	REAL250004760845	0	38	-1.0	-57.54	332.18	1.82	-55.72
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004760846	0	39	-1.0	-50.94	322.64	4.09	-46.85
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004760847	0	33	-1.0	-66.01	307.60	0.50	-65.51
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004760848	0	37	-1.0	-55.31	318.84	2.11	-53.20
CCN(CC)S(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004760849	0	40	-1.0	-48.07	322.59	1.09	-46.98
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004760850	0	34	-1.0	-61.91	303.18	1.38	-60.53
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004760851	0	33	-1.0	-47.34	300.82	0.91	-46.43
CCN(CC)S(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004760852	0	37	-1.0	-46.56	310.29	1.92	-44.64
C=C(Cl)CCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760853	0	32	-1.0	-45.72	296.71	1.73	-43.99
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004760854	0	41	-1.0	-48.82	332.01	3.22	-45.60
CCN(CC)S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004760855	0	41	-1.0	-47.70	336.60	3.50	-44.20
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004760856	0	41	0.0	-41.93	320.28	2.40	-39.53
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004760856	1	41	0.0	-53.57	326.50	2.19	-51.38
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCN(C)C1	REAL250004760856	1	40	-1.0	-48.30	323.68	-0.16	-48.46
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004760857	0	38	-1.0	-44.38	324.09	2.93	-41.45
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004760858	0	34	-1.0	-50.26	305.32	-0.46	-50.72
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760859	0	41	-1.0	-45.99	327.73	2.86	-43.13
CCC(CC(=O)[N-]S(=O)(=O)N(CC)CC)OC	REAL250004760860	0	38	-1.0	-48.95	314.07	1.15	-47.80
CCC(CC(=O)[N-]S(=O)(=O)N(CC)CC)C1CCC1	REAL250004760861	0	44	-1.0	-48.46	345.21	3.74	-44.72
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004760862	0	38	-1.0	-50.23	328.03	2.11	-48.12
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004760863	0	38	-1.0	-49.03	328.18	2.14	-46.89
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004760864	0	42	-1.0	-50.12	325.07	3.22	-46.90
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004760865	0	37	-1.0	-42.91	310.93	1.34	-41.57
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004760866	0	38	-1.0	-50.10	317.74	2.64	-47.46
CCCC1=C(C(=O)[N-]S(=O)(=O)N(CC)CC)OC=N1	REAL250004760867	0	37	-1.0	-50.14	321.08	-1.01	-51.15
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004760868	0	37	-1.0	-55.70	316.49	1.64	-54.06
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004760869	0	35	-1.0	-59.05	306.79	0.48	-58.57
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004760870	0	37	-1.0	-47.63	311.32	0.30	-47.33
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004760871	0	40	-1.0	-52.96	317.58	0.99	-51.97
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004760872	0	34	-1.0	-51.85	289.51	-0.19	-52.04
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004760873	0	36	-1.0	-48.49	299.36	2.30	-46.19
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004760874	0	34	-1.0	-48.30	296.02	1.02	-47.28
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004760875	0	34	-1.0	-58.84	303.09	0.91	-57.93
C#CCC1(C(=O)[N-]S(=O)(=O)N(CC)CC)CCCC1	REAL250004760876	0	40	-1.0	-51.44	322.68	3.63	-47.81
CCN(CC)S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004760877	0	35	-1.0	-44.99	309.07	2.94	-42.05
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004760878	0	38	-1.0	-53.84	330.33	2.38	-51.46
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760879	0	35	-1.0	-51.17	311.52	2.54	-48.63
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004760880	0	41	-1.0	-49.48	333.87	3.12	-46.36
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004760881	0	34	-1.0	-44.39	303.52	-1.70	-46.09
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004760882	0	34	-1.0	-62.07	304.95	0.48	-61.59
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004760883	0	33	-1.0	-46.85	295.02	0.86	-45.99
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004760884	0	35	-1.0	-41.39	302.84	1.26	-40.13
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004760885	0	36	-1.0	-51.10	315.32	3.36	-47.74
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004760886	0	38	-1.0	-48.07	324.38	2.15	-45.92
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004760887	0	35	-1.0	-42.94	315.19	1.42	-41.52
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004760888	0	37	-1.0	-51.87	322.29	3.93	-47.94
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004760889	0	37	-1.0	-51.80	311.28	0.34	-51.46
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004760890	0	40	-1.0	-50.71	328.18	1.92	-48.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004760891	0	35	-1.0	-45.89	299.60	1.84	-44.05
CCSCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760892	0	32	-1.0	-48.82	289.90	1.19	-47.63
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004760893	0	34	-1.0	-64.64	301.16	1.09	-63.55
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760894	0	44	-1.0	-48.79	353.28	3.73	-45.06
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004760895	0	36	-1.0	-52.54	302.76	1.26	-51.28
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004760896	0	34	-1.0	-55.21	303.12	3.41	-51.80
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004760897	0	40	-1.0	-47.07	327.33	1.31	-45.76
CCN(CC)S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004760898	0	38	-1.0	-47.97	312.43	0.72	-47.25
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N(CC)CC)=C1	REAL250004760899	0	34	-1.0	-54.02	310.26	3.45	-50.57
CCN(CC)S(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004760900	0	40	-1.0	-48.09	317.29	0.86	-47.23
CCN(CC)S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004760901	0	37	-1.0	-52.63	305.73	0.39	-52.24
CCN(CC)S(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004760902	0	40	-1.0	-48.52	327.07	0.90	-47.62
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004760903	0	36	-1.0	-49.06	310.82	2.61	-46.45
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004760904	0	36	-1.0	-45.77	311.28	2.07	-43.70
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004760906	0	41	-1.0	-50.02	343.72	4.04	-45.98
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004760907	0	39	-1.0	-48.54	317.24	3.06	-45.48
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004760908	0	38	-1.0	-46.55	321.65	2.58	-43.97
CCN(CC)S(=O)(=O)[N-]C(=O)C=CCOCCOC	REAL250004760909	0	40	-1.0	-53.48	347.79	-0.26	-53.74
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004760910	0	39	-1.0	-48.72	320.23	2.92	-45.80
CC[C@H](CC(=O)[N-]S(=O)(=O)N(CC)CC)C(C)C	REAL250004760911	0	43	-1.0	-48.13	333.74	2.88	-45.25
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004760912	0	35	-1.0	-48.59	314.78	2.54	-46.05
CCN(CC)S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004760913	0	36	-1.0	-49.30	299.15	2.57	-46.73
CCC(C(=O)[N-]S(=O)(=O)N(CC)CC)N1C=NC=N1	REAL250004760914	0	37	-1.0	-43.31	317.29	2.69	-40.62
C#CCC1(C(=O)[N-]S(=O)(=O)N(CC)CC)CCOC1	REAL250004760915	0	38	-1.0	-47.66	320.39	1.25	-46.41
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004760916	0	37	-1.0	-51.67	315.54	0.74	-50.93
CCC=CC=CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760917	0	36	-1.0	-50.12	315.23	2.68	-47.44
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004760918	0	35	-1.0	-50.44	310.15	2.05	-48.39
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(=O)N1CC	REAL250004760919	0	39	-1.0	-48.89	327.72	0.82	-48.07
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004760920	0	36	-1.0	-48.52	301.42	2.39	-46.13
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004760921	0	38	-1.0	-50.61	320.85	2.32	-48.29
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004760922	0	38	-1.0	-50.23	315.67	1.61	-48.62
CCN(CC)S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004760923	0	37	-1.0	-48.50	316.46	2.34	-46.16
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=N1	REAL250004760924	0	37	-1.0	-54.00	320.77	-0.17	-54.17
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004760925	0	32	-1.0	-49.00	284.25	-0.48	-49.48
CCN(CC)S(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004760926	0	33	-1.0	-49.55	296.26	-0.72	-50.27
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004760927	0	38	-1.0	-47.85	327.11	2.83	-45.02
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004760928	0	34	-1.0	-49.03	299.76	-0.83	-49.86
CCN(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004760929	0	33	-1.0	-52.44	290.95	1.94	-50.50
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004760930	0	30	-1.0	-51.45	280.91	-0.37	-51.82
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004760931	0	42	-1.0	-47.14	326.17	1.04	-46.10
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004760932	0	34	-1.0	-47.72	300.36	3.55	-44.17
CCN(CC)S(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004760933	0	33	-1.0	-50.04	297.69	-1.10	-51.14
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004760934	0	35	-1.0	-54.14	310.19	2.61	-51.53
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(CC)C(C)=C1	REAL250004760935	0	38	-1.0	-59.95	328.00	1.26	-58.69
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004760936	0	39	-1.0	-48.90	317.27	3.19	-45.71
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760937	0	39	-1.0	-53.39	316.71	3.45	-49.94
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004760938	0	34	-1.0	-49.86	290.07	0.07	-49.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004760939	0	34	-1.0	-48.76	304.85	0.75	-48.01
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004760940	0	42	-1.0	-48.85	342.06	3.79	-45.06
CCN(CC)S(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004760941	0	36	-1.0	-51.93	319.10	0.55	-51.38
C=CC1(C(=O)[N-]S(=O)(=O)N(CC)CC)CCC1	REAL250004760942	0	36	-1.0	-50.70	300.44	2.45	-48.25
CCN(CC)S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004760943	0	37	-1.0	-48.21	305.42	0.27	-47.94
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004760944	0	44	-1.0	-50.64	344.49	3.46	-47.18
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004760945	0	36	-1.0	-51.18	304.01	2.45	-48.73
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004760946	0	35	-1.0	-48.84	310.36	1.62	-47.22
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004760947	0	38	-1.0	-52.17	322.36	2.15	-50.02
CCN(CC)S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004760948	0	30	-1.0	-48.27	273.98	0.31	-47.96
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004760949	0	39	-1.0	-46.29	317.97	0.51	-45.78
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004760950	0	36	-1.0	-50.48	294.66	2.31	-48.17
CCN(CC)S(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004760951	0	38	-1.0	-44.55	312.78	-1.50	-46.05
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004760952	0	34	-1.0	-55.89	300.34	1.03	-54.86
CCN(CC)S(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004760953	0	39	-1.0	-52.89	322.01	1.45	-51.44
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004760954	0	35	-1.0	-59.75	306.19	0.39	-59.36
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)N(CC)CC)C2	REAL250004760955	0	40	-1.0	-48.73	334.49	3.54	-45.19
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004760956	0	36	-1.0	-53.57	304.59	2.37	-51.20
CCN(CC)S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004760957	0	42	-1.0	-49.59	328.93	3.43	-46.16
CCCOCCCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760958	0	41	-1.0	-48.88	343.90	1.47	-47.41
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004760959	0	33	-1.0	-47.63	299.78	1.63	-46.00
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004760960	0	46	-1.0	-47.64	350.61	3.36	-44.28
CCN(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004760961	0	37	-1.0	-54.99	317.73	0.83	-54.16
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004760962	0	42	-1.0	-47.43	333.31	1.18	-46.25
CCN(CC)S(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004760963	0	36	-1.0	-49.84	312.14	2.54	-47.30
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004760964	0	36	-1.0	-54.94	313.11	2.31	-52.63
CCN(CC)S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004760965	0	39	-1.0	-49.07	312.62	1.62	-47.45
CCN(CC)S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004760966	0	36	-1.0	-58.42	306.93	1.95	-56.47
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004760967	0	34	-1.0	-50.50	302.98	0.98	-49.52
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004760968	0	39	-1.0	-48.62	325.65	3.32	-45.30
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004760969	0	38	-1.0	-49.89	328.31	0.96	-48.93
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004760970	0	43	-1.0	-48.54	340.92	3.09	-45.45
CCN(CC)S(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004760971	0	39	-1.0	-48.41	320.54	2.71	-45.70
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004760972	0	42	-1.0	-50.85	343.79	3.69	-47.16
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004760973	0	42	-1.0	-51.77	333.08	3.36	-48.41
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004760974	0	29	-1.0	-47.05	268.89	0.80	-46.25
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004760975	0	29	-1.0	-47.17	268.89	0.80	-46.37
CCN(CC)S(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004760976	0	40	-1.0	-50.11	328.07	1.06	-49.05
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004760977	0	35	-1.0	-56.04	307.40	2.83	-53.21
CCN(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004760978	0	36	-1.0	-51.74	305.30	2.49	-49.25
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004760979	0	35	-1.0	-44.35	318.18	1.34	-43.01
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004760980	0	32	-1.0	-54.41	283.71	1.14	-53.27
CCN(CC)S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004760981	0	35	-1.0	-47.26	297.81	1.93	-45.33
CCN(CC)S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004760982	0	36	-1.0	-44.84	302.32	-0.05	-44.89
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)(CC)O1	REAL250004760983	0	42	-1.0	-53.39	339.99	2.55	-50.84
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004760984	0	40	-1.0	-52.92	328.14	2.22	-50.70
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004760985	0	39	-1.0	-50.95	327.58	3.11	-47.84
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004760986	0	34	-1.0	-45.94	304.43	0.84	-45.10
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004760987	0	34	-1.0	-47.35	289.59	-0.34	-47.69
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004760988	0	34	-1.0	-52.29	303.66	-1.45	-53.74
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004760989	0	35	-1.0	-48.48	304.59	1.99	-46.49
CCN(CC)S(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004760990	0	39	-1.0	-45.46	322.70	-1.11	-46.57
CCN(CC)S(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004760991	0	41	-1.0	-49.76	331.72	2.95	-46.81
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004760992	0	36	-1.0	-50.85	297.85	-0.21	-51.06
CCN(CC)S(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004760993	0	42	-1.0	-48.51	341.15	1.43	-47.08
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004760994	0	40	-1.0	-48.13	321.83	1.99	-46.14
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004760995	0	37	-1.0	-44.95	323.22	0.20	-44.75
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004760996	0	40	-1.0	-53.90	329.60	2.42	-51.48
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004760997	0	44	-1.0	-48.69	338.56	3.48	-45.21
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004760998	0	36	-1.0	-54.93	310.54	3.62	-51.31
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004760999	0	32	-1.0	-47.81	278.11	1.42	-46.39
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004761000	0	34	-1.0	-58.64	305.40	3.26	-55.38
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004761001	0	32	-1.0	-45.07	300.97	-0.35	-45.42
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004761002	0	32	-1.0	-41.15	294.19	0.39	-40.76
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004761003	0	40	-1.0	-48.76	323.92	0.98	-47.78
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004761004	0	38	-1.0	-49.21	321.39	1.94	-47.27
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004761005	0	37	-1.0	-51.26	311.95	1.61	-49.65
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004761006	0	42	-1.0	-50.65	340.39	3.81	-46.84
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004761007	0	39	-1.0	-50.10	315.60	2.71	-47.39
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004761008	0	37	-1.0	-53.26	316.48	1.56	-51.70
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004761009	0	39	-1.0	-46.33	327.85	2.84	-43.49
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004761010	0	39	-1.0	-50.64	316.13	3.21	-47.43
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004761011	0	38	-1.0	-49.01	321.43	2.89	-46.12
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004761012	0	37	-1.0	-47.51	310.88	1.96	-45.55
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004761013	0	42	-1.0	-49.63	348.57	1.67	-47.96
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)N(CC)CC)=NO1	REAL250004761014	0	37	-1.0	-53.69	320.50	1.63	-52.06
CCN(CC)S(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004761015	0	39	-1.0	-47.98	327.32	3.05	-44.93
CCN(CC)S(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004761016	0	34	-1.0	-47.67	303.14	-0.04	-47.71
CCN(CC)S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004761017	0	31	-1.0	-52.84	280.35	1.73	-51.11
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004761018	0	39	-1.0	-51.15	324.66	-1.63	-52.78
CCC1=C(C(=O)[N-]S(=O)(=O)N(CC)CC)C=CS1	REAL250004761019	0	35	-1.0	-50.92	312.57	2.65	-48.27
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004761020	0	41	0.0	-56.24	330.62	2.33	-53.91
CCN(CC)S(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004761021	0	39	-1.0	-46.25	320.34	0.75	-45.50
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004761022	0	37	-1.0	-49.13	309.63	1.69	-47.44
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004761023	0	37	-1.0	-45.10	318.50	2.56	-42.54
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004761024	0	39	-1.0	-43.74	321.96	-0.98	-44.72
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004761025	0	37	-1.0	-49.61	313.50	-1.06	-50.67
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004761026	0	42	-1.0	-46.53	336.25	1.27	-45.26
CCN(CC)S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004761027	0	29	-1.0	-46.85	282.81	0.77	-46.08
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004761028	0	32	-1.0	-45.25	297.49	1.99	-43.26
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004761029	0	38	-1.0	-45.53	318.25	2.59	-42.94
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004761030	0	38	-1.0	-55.62	328.30	2.46	-53.16
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004761031	0	40	-1.0	-47.12	338.15	2.36	-44.76
CCN(CC)S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004761032	0	37	-1.0	-51.38	302.95	2.80	-48.58
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004761033	0	36	-1.0	-50.09	307.38	2.59	-47.50
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004761034	0	36	-1.0	-59.62	311.36	2.24	-57.38
CCN(CC)S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004761035	0	41	0.0	-64.65	347.85	2.53	-62.12
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004761036	0	44	0.0	-50.83	344.15	2.85	-47.98
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004761036	1	44	0.0	-50.83	344.15	2.85	-47.98
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004761037	0	39	-1.0	-50.75	333.29	4.22	-46.53
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004761038	0	31	-1.0	-49.61	282.13	-2.39	-52.00
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C2C1)C1CC1	REAL250004761039	0	34	-1.0	-49.39	292.52	2.95	-46.44
CC(C)CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761040	0	39	-1.0	-47.65	320.22	3.53	-44.12
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C2C1)C1CCC1	REAL250004761041	0	37	-1.0	-49.41	308.73	3.45	-45.96
CCOCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761042	0	37	-1.0	-50.21	316.57	2.51	-47.70
CC(C)=CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761043	0	37	-1.0	-50.25	311.69	3.46	-46.79
CC1CC1C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761044	0	37	-1.0	-50.02	313.89	3.62	-46.40
CCC(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761045	0	39	-1.0	-48.56	320.66	3.46	-45.10
CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761046	0	30	-1.0	-47.16	261.69	1.35	-45.81
CC(C)(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761047	0	39	-1.0	-48.84	322.42	3.36	-45.48
CC(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761048	0	36	-1.0	-48.00	302.54	2.82	-45.18
CCCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761049	0	39	-1.0	-47.90	324.99	3.71	-44.19
CCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761050	0	36	-1.0	-47.73	303.49	2.93	-44.80
O=C(CC1CC1)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761051	0	37	-1.0	-48.38	312.94	3.70	-44.68
COC(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761052	0	37	-1.0	-50.43	314.94	2.24	-48.19
COC(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761053	0	37	-1.0	-50.43	314.94	2.24	-48.19
C=CCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761054	0	37	-1.0	-47.60	316.30	3.49	-44.11
CCC=CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761055	0	37	-1.0	-50.29	316.67	3.53	-46.76
CC=C(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761056	0	37	-1.0	-51.24	312.43	3.53	-47.71
CC1(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C3C2)CC1	REAL250004761057	0	37	-1.0	-50.03	312.21	3.62	-46.41
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761058	0	37	-1.0	-49.99	313.88	3.62	-46.37
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761059	0	37	-1.0	-49.98	313.89	3.62	-46.36
CCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761060	0	33	-1.0	-47.43	281.99	2.16	-45.27
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C2C1)C1(F)CC1	REAL250004761061	0	34	-1.0	-47.74	299.18	2.99	-44.75
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C2C1)C1CC1F	REAL250004761062	0	34	-1.0	-45.00	299.31	3.04	-41.96
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761063	0	37	-1.0	-49.99	313.88	3.62	-46.37
CO[C@H](C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004761064	0	37	-1.0	-50.50	314.94	2.24	-48.26
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CCOCC1	REAL250004761065	0	39	-1.0	-53.21	315.65	0.51	-52.70
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CC=CN=C1	REAL250004761066	0	34	-1.0	-53.97	295.03	1.01	-52.96
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CC=CO1	REAL250004761067	0	32	-1.0	-56.34	282.47	0.68	-55.66
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761068	0	36	-1.0	-56.23	315.00	2.06	-54.17
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CC=CC=C1	REAL250004761069	0	35	-1.0	-57.53	300.06	2.78	-54.75
CC(C)CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761070	0	37	-1.0	-51.66	300.19	1.90	-49.76
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CCCCC1	REAL250004761071	0	41	-1.0	-53.62	324.60	2.92	-50.70
CCCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761072	0	40	-1.0	-52.10	326.46	2.90	-49.20
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CSC=C1	REAL250004761073	0	32	-1.0	-56.48	290.77	1.84	-54.64
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C=CO1	REAL250004761074	0	35	-1.0	-55.62	300.80	1.44	-54.18
O=C(CC1C=CCC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761075	0	39	-1.0	-54.07	317.79	2.88	-51.19
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=COC=C1	REAL250004761076	0	32	-1.0	-57.24	282.80	0.68	-56.56
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CCC1	REAL250004761077	0	35	-1.0	-53.44	289.16	1.67	-51.77
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CCCC1	REAL250004761078	0	38	-1.0	-53.51	305.48	2.25	-51.26
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761079	0	38	-1.0	-56.18	316.08	3.40	-52.78
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CC=CS1	REAL250004761080	0	32	-1.0	-55.39	291.25	1.70	-53.69
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761081	0	40	-1.0	-50.39	315.16	2.36	-48.03
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)=N1	REAL250004761082	0	37	-1.0	-60.55	317.50	1.49	-59.06
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)=C1	REAL250004761083	0	38	-1.0	-58.28	321.46	3.44	-54.84
CCOCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761084	0	35	-1.0	-54.92	296.54	0.79	-54.13
CC(C)=CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761085	0	35	-1.0	-54.27	291.45	1.83	-52.44
CC(C)CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761086	0	40	-1.0	-52.26	322.53	2.63	-49.63
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C=N1	REAL250004761087	0	35	-1.0	-55.71	304.46	0.47	-55.24
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CC=CCC1	REAL250004761088	0	39	-1.0	-53.02	316.45	2.82	-50.20
N#CCSCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761089	0	33	-1.0	-55.20	305.84	1.63	-53.57
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761090	0	36	-1.0	-58.03	304.14	2.63	-55.40
COC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761091	0	36	-1.0	-48.36	311.47	-2.34	-50.70
CSC(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761092	0	35	-1.0	-54.47	303.58	1.58	-52.89
CCSCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761093	0	38	-1.0	-50.05	328.17	2.69	-47.36
O=C([N-]S(=O)(=O)CC1CCCCO1)C1COCCO1	REAL250004761094	0	37	-1.0	-54.09	307.08	-0.15	-54.24
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761095	0	37	-1.0	-50.19	316.08	2.25	-47.94
COCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761096	0	38	-1.0	-53.78	317.14	0.41	-53.37
CCOC(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761097	0	38	-1.0	-55.68	316.76	1.49	-54.19
CCOCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761098	0	41	-1.0	-53.72	338.99	1.37	-52.35
CC(C)OCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761099	0	41	-1.0	-50.53	337.77	1.35	-49.18
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761100	0	36	-1.0	-62.10	305.41	1.23	-60.87
O=C(COCC1CC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761101	0	39	-1.0	-55.17	328.67	2.18	-52.99
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C=C1	REAL250004761102	0	38	-1.0	-57.71	321.45	3.45	-54.26
O=C(CC1CCCC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761103	0	41	-1.0	-52.81	325.62	2.97	-49.84
CC1CC1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761104	0	35	-1.0	-54.09	294.31	1.84	-52.25
CCC(CC)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761105	0	40	-1.0	-52.09	316.49	3.15	-48.94
CCCCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761106	0	43	-1.0	-51.94	347.96	3.68	-48.26
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761107	0	38	-1.0	-59.56	322.76	-1.11	-60.67
O=C(CC1CCCO1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761108	0	39	-1.0	-58.04	318.52	1.38	-56.66
CCOC1CC1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761109	0	39	-1.0	-51.81	328.50	1.06	-50.75
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761110	0	36	-1.0	-48.05	306.43	1.37	-46.68
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761111	0	38	-1.0	-50.62	321.20	-0.91	-51.53
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)O1	REAL250004761112	0	35	-1.0	-57.16	304.39	1.51	-55.65
C=CCSCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761113	0	36	-1.0	-53.36	319.30	2.45	-50.91
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)OC=C1	REAL250004761114	0	35	-1.0	-56.69	300.37	1.33	-55.36
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761115	0	38	-1.0	-61.54	318.23	0.59	-60.95
CC(C)SCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761116	0	38	-1.0	-53.74	324.77	2.52	-51.22
CSCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761117	0	32	-1.0	-53.06	285.03	1.00	-52.06
CCC(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761118	0	37	-1.0	-52.84	300.64	1.87	-50.97
CSCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761119	0	35	-1.0	-49.92	306.70	1.81	-48.11
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761120	0	37	-1.0	-53.11	302.40	1.78	-51.33
CCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761121	0	37	-1.0	-52.16	304.96	2.12	-50.04
O=C(CC1CC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761122	0	35	-1.0	-52.34	293.35	1.92	-50.42
CCCSCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761123	0	38	-1.0	-53.15	327.99	2.69	-50.46
CC(=CC(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CC1	REAL250004761124	0	39	-1.0	-54.23	319.34	3.08	-51.15
O=C(C=C1CCCC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761125	0	39	-1.0	-55.96	317.84	2.95	-53.01
COC(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761126	0	35	-1.0	-55.16	294.91	0.54	-54.62
CCOC(CC)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761127	0	41	-1.0	-56.12	333.24	2.14	-53.98
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761128	0	41	-1.0	-53.97	334.48	3.37	-50.60
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761129	0	34	-1.0	-67.51	303.50	-2.33	-69.84
COC(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761130	0	35	-1.0	-55.16	294.91	0.54	-54.62
CC(CC(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CC1	REAL250004761131	0	41	-1.0	-51.69	330.30	3.16	-48.53
CC(C)OCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761132	0	38	-1.0	-55.23	316.82	1.53	-53.70
C=CCCOCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761133	0	39	-1.0	-54.44	330.85	2.15	-52.29
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CNC(=O)C1	REAL250004761134	0	36	-1.0	-48.61	302.97	-2.04	-50.65
CCCOCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761135	0	38	-1.0	-54.83	318.04	1.59	-53.24
COCCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761136	0	41	-1.0	-51.50	338.64	1.19	-50.31
CCC(OC)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761137	0	38	-1.0	-55.23	315.99	1.37	-53.86
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761138	0	35	-1.0	-51.88	298.99	0.94	-50.94
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761139	0	40	-1.0	-54.08	316.62	2.26	-51.82
COC(C)CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761140	0	38	-1.0	-54.02	314.78	1.11	-52.91
CCCC(C)CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761141	0	43	-1.0	-51.76	339.92	3.32	-48.44
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CCCOC1	REAL250004761142	0	39	-1.0	-51.14	315.60	0.54	-50.60
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CSC=N1	REAL250004761143	0	31	-1.0	-58.76	285.77	-0.41	-59.17
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761144	0	38	-1.0	-55.76	312.37	2.69	-53.07
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)N=CO1	REAL250004761145	0	34	-1.0	-57.07	296.87	-1.98	-59.05
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCCC1	REAL250004761146	0	41	-1.0	-54.92	323.91	3.03	-51.89
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=COC=N1	REAL250004761147	0	31	-1.0	-57.09	277.31	-2.80	-59.89
COCC(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761148	0	38	-1.0	-50.35	315.35	0.33	-50.02
C=CCOCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761149	0	36	-1.0	-55.17	309.45	1.36	-53.81
CCCCOCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761150	0	41	-1.0	-54.65	339.54	2.37	-52.28
CSCC(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761151	0	38	-1.0	-50.37	325.11	2.37	-48.00
C=CCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761152	0	35	-1.0	-51.74	296.28	1.90	-49.84
O=C(CCC1CC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761153	0	38	-1.0	-52.03	315.53	2.71	-49.32
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761154	0	40	-1.0	-52.15	316.54	2.40	-49.75
CC(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C(C)(C)C	REAL250004761155	0	43	-1.0	-51.14	328.43	2.71	-48.43
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761156	0	38	-1.0	-56.67	308.41	0.98	-55.69
CCCC(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761157	0	40	-1.0	-53.13	322.14	2.62	-50.51
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761158	0	43	-1.0	-52.52	338.70	3.02	-49.50
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CC=CC1	REAL250004761159	0	36	-1.0	-52.40	297.94	2.17	-50.23
O=C(CC1CCOC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761160	0	39	-1.0	-52.00	316.79	0.41	-51.59
O=C(CC1CCC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761161	0	38	-1.0	-52.75	310.33	2.44	-50.31
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761162	0	43	-1.0	-50.59	329.38	2.85	-47.74
CCC=CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761163	0	35	-1.0	-54.54	296.64	1.94	-52.60
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761164	0	37	-1.0	-53.19	311.26	1.63	-51.56
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004761165	0	38	-1.0	-55.53	314.81	2.55	-52.98
O=C(CCC1CCC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761166	0	41	-1.0	-52.30	332.15	3.23	-49.07
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=COCC1	REAL250004761167	0	34	-1.0	-54.43	290.18	0.25	-54.18
CC(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CC1	REAL250004761168	0	38	-1.0	-52.23	312.91	2.51	-49.72
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761169	0	37	-1.0	-59.10	311.94	1.50	-57.60
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCC1	REAL250004761170	0	41	-1.0	-55.77	325.09	2.90	-52.87
CCOCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761171	0	38	-1.0	-50.13	317.49	0.61	-49.52
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCC1	REAL250004761172	0	38	-1.0	-54.86	307.86	2.44	-52.42
C=CCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761173	0	38	-1.0	-52.10	317.77	2.68	-49.42
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CC(F)(F)C1	REAL250004761174	0	35	-1.0	-47.71	302.38	1.84	-45.87
CCCC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004761175	0	41	-1.0	-55.98	336.36	3.32	-52.66
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CCCC1	REAL250004761176	0	36	-1.0	-56.22	300.47	2.29	-53.93
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)=C1	REAL250004761177	0	36	-1.0	-62.01	309.22	2.31	-59.70
O=C(C=C1CCC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761178	0	36	-1.0	-55.91	301.59	2.37	-53.54
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCCO1	REAL250004761179	0	39	-1.0	-55.58	317.14	0.54	-55.04
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)COC1	REAL250004761180	0	39	-1.0	-54.18	316.27	0.48	-53.70
COCC(C)CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761181	0	41	-1.0	-53.04	333.13	1.01	-52.03
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761182	0	37	-1.0	-52.92	317.26	1.58	-51.34
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761183	0	37	-1.0	-53.53	311.32	1.59	-51.94
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761184	0	41	-1.0	-53.65	326.61	2.96	-50.69
CC=C(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761185	0	35	-1.0	-55.76	292.40	1.94	-53.82
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CC12CCC2	REAL250004761186	0	39	-1.0	-54.75	320.25	3.09	-51.66
CCC(CC)CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761187	0	43	-1.0	-52.44	336.45	3.16	-49.28
CCC(=CC(=O)[N-]S(=O)(=O)CC1CCCCO1)CC	REAL250004761188	0	41	-1.0	-53.50	331.73	3.30	-50.20
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)=C1	REAL250004761189	0	37	-1.0	-54.45	316.47	1.64	-52.81
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004761190	0	41	-1.0	-55.69	326.94	3.12	-52.57
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CCSC1	REAL250004761191	0	36	-1.0	-48.34	305.27	1.97	-46.37
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004761192	0	38	-1.0	-53.78	310.15	2.31	-51.47
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004761193	0	35	-1.0	-54.16	292.65	1.84	-52.32
CSC=CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761194	0	33	-1.0	-53.46	297.62	1.48	-51.98
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761195	0	38	-1.0	-53.55	309.10	2.52	-51.03
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)N=C1	REAL250004761196	0	37	-1.0	-59.84	317.34	1.53	-58.31
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761197	0	41	-1.0	-51.05	334.00	0.97	-50.08
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761198	0	35	-1.0	-54.22	303.18	1.50	-52.72
CSC(C)CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761199	0	38	-1.0	-54.27	322.53	2.35	-51.92
CCC(SC)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761200	0	38	-1.0	-54.26	321.01	2.65	-51.61
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CCCCO1	REAL250004761201	0	39	-1.0	-56.81	316.21	1.85	-54.96
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCC1	REAL250004761202	0	39	-1.0	-55.53	316.72	2.91	-52.62
CCC(C)OCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761203	0	41	-1.0	-55.62	337.58	2.33	-53.29
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761204	0	38	-1.0	-53.38	309.54	2.32	-51.06
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)COC1	REAL250004761205	0	36	-1.0	-50.01	299.15	-0.29	-50.30
CC1CCCC1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761206	0	41	-1.0	-54.07	321.04	2.94	-51.13
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761207	0	41	-1.0	-55.81	330.84	1.92	-53.89
C#CCCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761208	0	39	-1.0	-52.01	332.24	3.42	-48.59
COCC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004761209	0	39	-1.0	-57.40	323.04	1.79	-55.61
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)OC=N1	REAL250004761210	0	34	-1.0	-53.33	295.15	-2.04	-55.37
C#CCOCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761211	0	37	-1.0	-50.82	323.28	1.15	-49.67
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004761212	0	41	-1.0	-53.69	327.02	2.87	-50.82
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CN=CN=C1	REAL250004761213	0	33	-1.0	-48.95	289.96	0.80	-48.15
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761214	0	43	-1.0	-54.90	332.56	2.73	-52.17
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CCOCC1	REAL250004761215	0	37	-1.0	-54.91	307.13	0.57	-54.34
CC#CCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761216	0	39	-1.0	-54.58	332.57	3.59	-50.99
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCOC1	REAL250004761217	0	39	-1.0	-50.88	315.54	0.36	-50.52
O=C([N-]S(=O)(=O)CC1CCCCO1)C1C=CCCC1	REAL250004761218	0	39	-1.0	-53.75	315.60	3.02	-50.73
COC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCC1	REAL250004761219	0	39	-1.0	-53.39	317.90	0.69	-52.70
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761220	0	35	-1.0	-49.85	300.34	-1.74	-51.59
COC(C)CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761221	0	41	-1.0	-53.34	336.68	1.18	-52.16
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761222	0	43	-1.0	-52.73	334.71	3.03	-49.70
C#CCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761223	0	36	-1.0	-53.71	310.74	2.63	-51.08
CC1(CC(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004761224	0	38	-1.0	-51.92	313.42	2.39	-49.53
CCC(C)CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761225	0	40	-1.0	-51.86	318.42	2.57	-49.29
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761226	0	35	-1.0	-54.27	293.87	2.03	-52.24
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761227	0	37	-1.0	-56.99	317.48	1.77	-55.22
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)=CO1	REAL250004761228	0	35	-1.0	-57.46	304.70	1.51	-55.95
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761229	0	35	-1.0	-59.89	301.49	-0.19	-60.08
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CO1	REAL250004761230	0	39	-1.0	-50.37	317.34	0.45	-49.92
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761231	0	37	-1.0	-52.74	309.23	1.90	-50.84
O=C(CC1=COC=C1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761232	0	35	-1.0	-53.41	303.16	1.32	-52.09
COC(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C(C)C	REAL250004761233	0	41	-1.0	-55.40	328.38	2.27	-53.13
O=C([N-]S(=O)(=O)CC1CCCCO1)C1(F)CCCC1	REAL250004761234	0	38	-1.0	-52.31	312.44	2.49	-49.82
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761235	0	35	-1.0	-54.05	294.31	1.84	-52.21
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761236	0	39	-1.0	-61.42	328.17	2.03	-59.39
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CC=NC=N1	REAL250004761237	0	33	-1.0	-53.54	290.89	0.68	-52.86
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CCC(F)C1	REAL250004761238	0	38	-1.0	-52.94	311.96	2.33	-50.61
O=C([N-]S(=O)(=O)CC1CCCCO1)C1(F)CCC1	REAL250004761239	0	35	-1.0	-52.22	294.02	1.90	-50.32
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@H]1C[C@@H]1C(F)F	REAL250004761240	0	35	-1.0	-55.45	307.42	2.11	-53.34
CCCCC(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761241	0	43	-1.0	-52.99	343.63	3.41	-49.58
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761242	0	34	-1.0	-47.98	294.01	-0.47	-48.45
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761243	0	41	-1.0	-55.08	324.51	1.68	-53.40
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=NC=CS1	REAL250004761244	0	31	-1.0	-54.82	286.50	-0.27	-55.09
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761245	0	38	-1.0	-43.79	314.45	1.98	-41.81
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761246	0	41	-1.0	-52.30	325.00	0.82	-51.48
O=C(CCC(F)F)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761247	0	34	-1.0	-51.09	296.12	1.61	-49.48
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761248	0	38	-1.0	-53.63	312.00	2.73	-50.90
O=C(CC1OCCO1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761249	0	37	-1.0	-54.82	309.55	-0.19	-55.01
COC(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CC1	REAL250004761250	0	39	-1.0	-54.31	325.23	2.05	-52.26
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)=CC=N1	REAL250004761251	0	37	-1.0	-53.40	316.82	1.62	-51.78
CC(C)(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C(F)F	REAL250004761252	0	37	-1.0	-49.40	312.02	1.96	-47.44
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761253	0	39	-1.0	-52.38	316.45	0.66	-51.72
CSC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004761254	0	36	-1.0	-53.11	316.42	2.54	-50.57
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761255	0	43	-1.0	-52.28	340.76	3.29	-48.99
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004761256	0	41	-1.0	-53.34	324.12	2.56	-50.78
O=C(COC(F)F)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761257	0	32	-1.0	-52.55	286.29	0.18	-52.37
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)=N1	REAL250004761258	0	34	-1.0	-54.84	298.81	-1.19	-56.03
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761259	0	38	-1.0	-54.30	315.73	2.60	-51.70
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CC1(F)F	REAL250004761260	0	32	-1.0	-51.12	285.94	1.32	-49.80
CC(C)CCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761261	0	43	-1.0	-52.27	344.03	3.40	-48.87
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=NSC=C1	REAL250004761262	0	31	-1.0	-57.02	285.03	0.13	-56.89
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761263	0	37	-1.0	-57.66	322.55	2.04	-55.62
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761264	0	38	-1.0	-54.06	312.98	2.60	-51.46
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761265	0	38	-1.0	-52.87	311.16	2.17	-50.70
O=C(CSC1CC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761266	0	36	-1.0	-53.37	317.53	2.52	-50.85
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@H]1C[C@@H]1C1CC1	REAL250004761267	0	39	-1.0	-54.63	326.62	3.41	-51.22
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761268	0	41	-1.0	-53.73	331.56	2.87	-50.86
CCC1CC1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761269	0	38	-1.0	-53.37	310.25	2.55	-50.82
CC(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C(C)(F)F	REAL250004761270	0	37	-1.0	-58.12	310.07	1.99	-56.13
N#CCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761271	0	35	-1.0	-55.79	304.32	1.85	-53.94
N#CC1(CC(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004761272	0	36	-1.0	-60.04	310.41	1.96	-58.08
CCCC(OC)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761273	0	41	-1.0	-54.28	337.55	2.15	-52.13
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)=N1	REAL250004761274	0	35	-1.0	-63.41	303.91	0.44	-62.97
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761275	0	41	-1.0	-54.17	337.21	3.38	-50.79
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CN=CS1	REAL250004761276	0	31	-1.0	-53.66	286.20	-0.16	-53.82
O=C(CCCC1CC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761277	0	41	-1.0	-52.05	337.03	3.49	-48.56
CC1CC1CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761278	0	38	-1.0	-52.60	312.69	2.55	-50.05
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)N=N1	REAL250004761279	0	34	-1.0	-57.18	299.41	-1.03	-58.21
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761280	0	35	-1.0	-56.05	299.19	2.30	-53.75
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761281	0	39	-1.0	-52.29	325.86	2.86	-49.43
O=C([N-]S(=O)(=O)CC1CCCCO1)C1(F)CCOC1	REAL250004761282	0	36	-1.0	-50.42	302.63	-0.33	-50.75
O=C([N-]S(=O)(=O)CC1CCCCO1)C1(CCF)CC1	REAL250004761283	0	38	-1.0	-52.31	321.46	2.69	-49.62
CC(C)(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CC1	REAL250004761284	0	41	-1.0	-54.34	326.37	2.83	-51.51
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)N=N1	REAL250004761285	0	36	-1.0	-57.86	312.57	0.38	-57.48
CC(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CCC1	REAL250004761286	0	41	-1.0	-53.06	329.28	3.01	-50.05
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004761287	0	34	-1.0	-47.81	301.44	1.72	-46.09
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CC2C=CC1C2	REAL250004761288	0	40	-1.0	-54.60	318.69	3.30	-51.30
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CC12CC2	REAL250004761289	0	36	-1.0	-54.49	305.39	2.63	-51.86
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1(F)F	REAL250004761290	0	35	-1.0	-52.99	303.54	2.02	-50.97
O=C([N-]S(=O)(=O)CC1CCCCO1)C(F)=C1CCC1	REAL250004761291	0	36	-1.0	-53.56	307.90	2.44	-51.12
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1F	REAL250004761292	0	35	-1.0	-58.30	297.33	1.94	-56.36
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761293	0	41	-1.0	-52.36	327.50	2.71	-49.65
O=C([N-]S(=O)(=O)CC1CCCCO1)C1(F)CC1	REAL250004761294	0	32	-1.0	-51.36	279.15	1.42	-49.94
COC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004761295	0	36	-1.0	-53.33	304.67	0.26	-53.07
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CCC(=O)C1	REAL250004761296	0	37	-1.0	-50.04	309.46	1.37	-48.67
O=C([N-]S(=O)(=O)CC1CCCCO1)C1(CF)CCC1	REAL250004761297	0	38	-1.0	-49.60	312.28	2.50	-47.10
N#CCCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761298	0	38	-1.0	-52.49	325.82	2.63	-49.86
O=C([N-]S(=O)(=O)CC1CCCCO1)C1(CF)CC1	REAL250004761299	0	35	-1.0	-50.12	296.90	2.13	-47.99
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@]12C[C@H]1COC2	REAL250004761300	0	37	-1.0	-55.68	308.82	0.58	-55.10
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761301	0	43	-1.0	-54.36	338.12	3.03	-51.33
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CC2CC2C1	REAL250004761302	0	39	-1.0	-53.63	316.73	3.01	-50.62
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761303	0	41	-1.0	-55.01	325.41	2.83	-52.18
CCCC=CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761304	0	38	-1.0	-54.35	318.14	2.72	-51.63
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761305	0	35	-1.0	-57.07	301.66	1.33	-55.74
COCC(OC)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761306	0	39	-1.0	-52.64	328.91	-0.18	-52.82
COC1CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004761307	0	39	-1.0	-56.08	322.60	0.63	-55.45
CC(CF)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761308	0	34	-1.0	-47.30	288.49	1.35	-45.95
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1COC(=O)N1	REAL250004761309	0	34	-1.0	-51.41	294.86	-3.02	-54.43
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004761310	0	37	-1.0	-53.51	308.58	0.55	-52.96
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004761311	0	39	-1.0	-53.60	316.89	3.01	-50.59
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CC2(CC2)C1	REAL250004761312	0	39	-1.0	-53.44	321.52	3.05	-50.39
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761313	0	34	-1.0	-50.57	296.54	0.71	-49.86
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@H]1CCC(=O)O1	REAL250004761314	0	35	-1.0	-57.43	300.92	1.62	-55.81
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761315	0	41	-1.0	-57.15	330.27	1.91	-55.24
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CC=CN=N1	REAL250004761316	0	33	-1.0	-57.49	290.93	-0.22	-57.71
COCC=CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761317	0	36	-1.0	-55.56	308.91	0.22	-55.34
N#CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)=CO1	REAL250004761318	0	33	-1.0	-49.78	303.59	1.21	-48.57
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761319	0	34	-1.0	-58.25	295.77	0.58	-57.67
CN1N=NC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)=N1	REAL250004761320	0	33	-1.0	-56.28	293.73	-1.63	-57.91
CC1=COC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)=C1	REAL250004761321	0	35	-1.0	-56.74	304.37	1.38	-55.36
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)NC=N1	REAL250004761322	0	35	-1.0	-54.28	299.18	0.70	-53.58
CCCC(CC)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761323	0	43	-1.0	-52.28	337.99	3.90	-48.38
O=C([N-]S(=O)(=O)CC1CCCCO1)C1C2(CC2)C12CC2	REAL250004761324	0	40	-1.0	-56.37	337.42	4.32	-52.05
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761325	0	41	-1.0	-49.95	323.82	2.76	-47.19
O=C(COC1CC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761326	0	36	-1.0	-55.66	307.36	1.38	-54.28
CC1COC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004761327	0	39	-1.0	-57.11	318.90	1.70	-55.41
O=C([N-]S(=O)(=O)CC1CCCCO1)C1(C2CC2)CC1	REAL250004761328	0	39	-1.0	-54.43	316.64	3.52	-50.91
C#CCSCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761329	0	34	-1.0	-54.54	312.27	2.42	-52.12
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=NC=CC=N1	REAL250004761330	0	33	-1.0	-63.24	291.52	0.07	-63.17
O=C(CC1=CON=C1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761331	0	34	-1.0	-51.11	297.41	0.77	-50.34
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@]12C[C@H]1CCC2	REAL250004761332	0	39	-1.0	-56.33	318.39	2.96	-53.37
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C=CCC1	REAL250004761333	0	39	-1.0	-54.17	317.82	2.69	-51.48
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761334	0	41	-1.0	-51.90	332.85	3.13	-48.77
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CC=C(F)O1	REAL250004761335	0	32	-1.0	-49.99	288.91	0.79	-49.20
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC=CC1	REAL250004761336	0	39	-1.0	-53.54	317.12	2.87	-50.67
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761337	0	38	-1.0	-53.03	321.58	-1.12	-54.15
CC1(CCC(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004761338	0	41	-1.0	-52.30	331.88	3.07	-49.23
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CCC1F	REAL250004761339	0	35	-1.0	-51.62	295.33	1.95	-49.67
COC1(CC(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004761340	0	39	-1.0	-55.69	324.32	1.92	-53.77
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1C[C@H]1CF	REAL250004761341	0	35	-1.0	-54.38	300.91	1.97	-52.41
CC(C)(CF)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761342	0	37	-1.0	-47.87	307.40	1.86	-46.01
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CC=CCO1	REAL250004761343	0	37	-1.0	-56.17	308.50	1.51	-54.66
O=C(CC1CC(F)C1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761344	0	38	-1.0	-50.81	316.97	2.53	-48.28
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761345	0	41	-1.0	-52.26	339.13	3.33	-48.93
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761346	0	33	-1.0	-48.13	293.48	1.79	-46.34
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)CC1CCCCO1	REAL250004761347	0	36	-1.0	-54.13	312.56	1.74	-52.39
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761348	0	33	-1.0	-61.07	289.46	1.62	-59.45
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761349	0	38	-1.0	-51.80	317.63	2.55	-49.25
CCC(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C(C)C	REAL250004761350	0	43	-1.0	-52.10	332.84	3.65	-48.45
CC(=CC(=O)[N-]S(=O)(=O)CC1CCCCO1)C(C)C	REAL250004761351	0	41	-1.0	-54.16	329.52	3.07	-51.09
CC(C(=O)[N-]S(=O)(=O)CC1CCCCO1)=C1CC1	REAL250004761352	0	36	-1.0	-56.02	307.32	2.72	-53.30
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CC(F)C1	REAL250004761353	0	35	-1.0	-53.83	295.79	1.76	-52.07
CCC(F)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761354	0	34	-1.0	-50.97	289.93	1.38	-49.59
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004761355	0	41	-1.0	-55.26	322.69	2.84	-52.42
C#CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCCC1	REAL250004761356	0	40	-1.0	-55.36	330.15	3.38	-51.98
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCO1	REAL250004761357	0	37	-1.0	-53.86	307.07	1.01	-52.85
NC(=O)CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761358	0	35	-1.0	-52.63	299.65	-2.60	-55.23
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CC1F	REAL250004761359	0	32	-1.0	-57.48	279.15	1.22	-56.26
O=C(CN1N=CN=N1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761360	0	33	-1.0	-53.38	292.74	-0.45	-53.83
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761361	0	41	-1.0	-52.28	335.26	3.31	-48.97
O=C(C=CC1CC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761362	0	36	-1.0	-54.68	307.98	2.57	-52.11
O=C([N-]S(=O)(=O)CC1CCCCO1)C(F)CC1CC1	REAL250004761363	0	38	-1.0	-51.21	321.97	2.74	-48.47
O=C([N-]S(=O)(=O)CC1CCCCO1)C1COC(=O)N1	REAL250004761364	0	34	-1.0	-51.60	294.40	-2.82	-54.42
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@H]1COC(=O)N1	REAL250004761365	0	34	-1.0	-51.34	294.86	-3.02	-54.36
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761366	0	39	-1.0	-56.02	323.78	3.28	-52.74
O=C(CCOC1CC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761367	0	39	-1.0	-50.09	328.32	1.19	-48.90
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC(F)C1	REAL250004761368	0	38	-1.0	-50.76	311.77	2.44	-48.32
CCSC(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761369	0	38	-1.0	-54.83	325.04	2.46	-52.37
CC(CC(=O)[N-]S(=O)(=O)CC1CCCCO1)C(F)F	REAL250004761370	0	37	-1.0	-50.72	311.60	2.13	-48.59
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761371	0	35	-1.0	-54.27	293.87	2.03	-52.24
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761372	0	40	-1.0	-51.57	328.64	2.66	-48.91
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761373	0	35	-1.0	-50.28	313.30	2.43	-47.85
CCC(CC(=O)[N-]S(=O)(=O)CC1CCCCO1)OC	REAL250004761374	0	41	-1.0	-53.57	330.47	1.82	-51.75
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761375	0	41	-1.0	-54.78	334.33	3.35	-51.43
O=C([N-]S(=O)(=O)CC1CCCCO1)C12CC(C1)CO2	REAL250004761376	0	37	-1.0	-56.32	306.12	0.53	-55.79
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1CC=CCC1	REAL250004761377	0	39	-1.0	-53.21	315.98	3.01	-50.20
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761378	0	37	-1.0	-52.52	313.06	1.53	-50.99
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761379	0	36	-1.0	-50.99	312.07	1.37	-49.62
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761380	0	38	-1.0	-45.53	319.43	1.97	-43.56
CC1(F)CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004761381	0	38	-1.0	-49.97	316.64	2.35	-47.62
CCSCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761382	0	35	-1.0	-53.54	306.49	1.89	-51.65
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)O1	REAL250004761383	0	39	-1.0	-57.92	319.23	1.82	-56.10
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761384	0	39	-1.0	-53.84	315.57	3.26	-50.58
CCC=CC=CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761385	0	39	-1.0	-54.82	331.82	3.38	-51.44
O=C(CC1CC=CC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761386	0	39	-1.0	-52.92	318.47	2.89	-50.03
O=C(CCCCCF)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761387	0	40	-1.0	-53.14	333.05	3.04	-50.10
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CC(=O)CO1	REAL250004761388	0	35	-1.0	-53.91	300.86	0.10	-53.81
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@]12C[C@H]1[C@H](F)C2	REAL250004761389	0	36	-1.0	-57.35	307.55	2.66	-54.69
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CCCOC1	REAL250004761390	0	37	-1.0	-54.46	307.12	0.57	-53.89
C=CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCC1	REAL250004761391	0	39	-1.0	-55.72	317.08	3.15	-52.57
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CCCCO3)C[C@H]12	REAL250004761392	0	39	-1.0	-55.91	320.59	3.18	-52.73
O=C([N-]S(=O)(=O)CC1CCCCO1)C1COC(=O)O1	REAL250004761393	0	33	-1.0	-53.37	290.54	0.91	-52.46
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761394	0	35	-1.0	-54.94	295.36	0.35	-54.59
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004761395	0	39	-1.0	-54.99	311.20	2.99	-52.00
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)=C1	REAL250004761396	0	37	-1.0	-60.32	317.38	1.55	-58.77
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1CC1(F)F	REAL250004761397	0	32	-1.0	-51.41	285.93	1.32	-50.09
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@H]1CC1(F)F	REAL250004761398	0	32	-1.0	-51.59	285.49	1.52	-50.07
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCCCO3)C[C@@H]12	REAL250004761399	0	39	-1.0	-56.38	322.36	3.02	-53.36
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1CCC(=O)O1	REAL250004761400	0	35	-1.0	-59.56	300.31	1.73	-57.83
O=C([N-]S(=O)(=O)CC1CCCCO1)C(F)C1CCC1	REAL250004761401	0	38	-1.0	-51.71	314.67	2.43	-49.28
O=C([N-]S(=O)(=O)CC1CCCCO1)C12CC(C1)OC2	REAL250004761402	0	37	-1.0	-52.10	306.21	0.40	-51.70
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)[C@H]1C	REAL250004761403	0	38	-1.0	-53.29	304.71	2.70	-50.59
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761404	0	39	-1.0	-52.88	313.06	0.32	-52.56
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1C[C@@H]1C(F)F	REAL250004761405	0	35	-1.0	-58.72	296.07	1.99	-56.73
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761406	0	40	-1.0	-51.85	327.47	2.66	-49.19
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761407	0	34	-1.0	-57.48	297.44	2.24	-55.24
C#CCOCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761408	0	34	-1.0	-56.96	302.33	1.32	-55.64
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761409	0	34	-1.0	-55.30	295.34	2.48	-52.82
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@H]1CC(=O)N1	REAL250004761410	0	33	-1.0	-51.65	286.89	-3.26	-54.91
O=C([N-]S(=O)(=O)CC1CCCCO1)C1C2C3CC1CC32	REAL250004761411	0	40	-1.0	-56.08	319.53	3.52	-52.56
O=C(C=CC1CCC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004761412	0	39	-1.0	-54.68	324.41	3.10	-51.58
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)O1	REAL250004761413	0	34	-1.0	-53.85	299.19	-1.88	-55.73
CC1CCC2=CC=CC=C2N1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004761414	0	37	-1.0	-54.04	299.99	4.38	-49.66
CC(=O)[N-]S(=O)(=O)N1C2=CC=CC=C2CCC1C	REAL250004761415	0	33	-1.0	-52.82	272.63	2.40	-50.42
CC(C)C(=O)[N-]S(=O)(=O)N1C2=CC=CC=C2CCC1C	REAL250004761416	0	39	-1.0	-53.55	313.49	3.88	-49.67
CCCC(=O)[N-]S(=O)(=O)N1C2=CC=CC=C2CCC1C	REAL250004761417	0	39	-1.0	-53.44	314.44	3.98	-49.46
CCC(=O)[N-]S(=O)(=O)N1C2=CC=CC=C2CCC1C	REAL250004761418	0	36	-1.0	-53.07	292.94	3.22	-49.85
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C1CC1	REAL250004761419	0	39	-1.0	-50.97	308.60	2.79	-48.18
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004761420	0	44	-1.0	-49.06	336.31	3.38	-45.68
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004761421	0	42	-1.0	-50.74	324.50	3.33	-47.41
CCOCC(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004761422	0	42	-1.0	-51.92	332.66	2.36	-49.56
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004761423	0	42	-1.0	-51.83	327.03	3.31	-48.52
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004761424	0	42	-1.0	-51.59	329.98	3.47	-48.12
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)CSC	REAL250004761425	0	39	-1.0	-50.25	321.15	2.44	-47.81
CCC(C)C(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004761426	0	44	-1.0	-50.17	336.75	3.31	-46.86
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004761427	0	44	-1.0	-50.47	338.52	3.21	-47.26
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C(C)C	REAL250004761428	0	41	-1.0	-49.55	318.63	2.67	-46.88
CCCCC(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004761429	0	44	-1.0	-49.55	341.08	3.56	-45.99
CCCC(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004761430	0	41	-1.0	-49.24	319.58	2.77	-46.47
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004761431	0	42	-1.0	-50.07	328.67	3.55	-46.52
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004761432	0	42	-1.0	-52.10	331.03	2.09	-50.01
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004761433	0	42	-1.0	-52.10	331.03	2.09	-50.01
C=CCCC(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004761434	0	42	-1.0	-49.15	332.39	3.34	-45.81
CCC=CC(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004761435	0	42	-1.0	-51.86	332.76	3.37	-48.49
CC=C(C)C(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004761436	0	42	-1.0	-52.91	328.51	3.37	-49.54
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004761437	0	42	-1.0	-51.55	328.30	3.46	-48.09
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004761438	0	42	-1.0	-51.41	329.68	3.50	-47.91
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004761439	0	42	-1.0	-51.68	329.70	3.48	-48.20
CCC(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004761440	0	38	-1.0	-48.83	298.08	2.01	-46.82
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004761441	0	39	-1.0	-48.89	314.96	2.87	-46.02
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004761442	0	41	-1.0	-44.68	324.61	2.79	-41.89
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004761443	0	40	-1.0	-45.37	329.31	3.24	-42.13
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004761444	0	40	-1.0	-58.33	325.29	3.11	-55.22
CCC(F)C(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004761445	0	41	-1.0	-48.34	326.05	2.82	-45.52
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004761446	0	39	-1.0	-55.09	314.81	2.85	-52.24
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004761447	0	42	-1.0	-51.41	329.68	3.50	-47.91
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004761448	0	42	-1.0	-51.87	330.70	2.12	-49.75
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004761449	0	41	-1.0	-52.71	331.45	3.96	-48.75
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004761450	0	33	-1.0	-48.00	294.60	2.65	-45.35
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004761451	0	40	-1.0	-55.32	331.13	3.08	-52.24
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004761452	0	40	-1.0	-50.55	315.64	1.95	-48.60
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004761453	0	40	-1.0	-53.29	331.99	4.23	-49.06
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004761454	0	37	-1.0	-52.69	320.90	4.62	-48.07
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004761455	0	45	-1.0	-49.53	337.34	4.97	-44.56
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004761456	0	42	-1.0	-50.34	338.91	5.40	-44.94
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004761457	0	43	-1.0	-52.36	328.44	4.66	-47.70
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004761458	0	36	-1.0	-48.87	306.45	4.29	-44.58
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004761459	0	35	-1.0	-51.29	295.03	2.46	-48.83
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004761460	0	36	-1.0	-48.58	307.73	3.84	-44.74
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004761461	0	33	-1.0	-53.72	282.47	2.13	-51.59
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004761462	0	36	-1.0	-51.67	303.22	3.70	-47.97
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004761463	0	36	-1.0	-53.10	308.11	3.86	-49.24
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004761464	0	37	-1.0	-53.51	315.00	3.50	-50.01
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004761465	0	40	-1.0	-53.02	329.46	3.54	-49.48
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004761466	0	36	-1.0	-58.38	299.68	4.20	-54.18
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004761467	0	36	-1.0	-54.77	300.06	4.22	-50.55
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004761468	0	42	-1.0	-49.76	343.83	5.61	-44.15
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004761469	0	42	-1.0	-50.91	324.60	4.37	-46.54
CCCCCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761470	0	41	-1.0	-48.55	321.99	4.07	-44.48
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004761471	0	33	-1.0	-52.97	286.29	3.01	-49.96
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004761472	0	36	-1.0	-52.32	295.87	2.80	-49.52
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004761473	0	40	-1.0	-50.70	312.86	4.25	-46.45
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004761474	0	33	-1.0	-53.93	277.86	2.04	-51.89
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004761475	0	40	-1.0	-57.15	329.53	3.52	-53.63
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004761476	0	37	-1.0	-48.22	320.86	4.63	-43.59
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004761477	0	39	-1.0	-50.83	305.48	3.70	-47.13
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004761478	0	39	-1.0	-53.46	315.85	4.84	-48.62
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004761479	0	42	-1.0	-53.25	332.84	5.45	-47.80
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004761480	0	42	-1.0	-56.07	342.86	5.55	-50.52
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004761481	0	45	-1.0	-48.77	344.11	5.15	-43.62
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004761482	0	36	-1.0	-52.31	301.54	4.21	-48.10
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004761483	0	33	-1.0	-52.12	286.32	3.07	-49.05
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004761484	0	41	-1.0	-47.42	315.61	3.62	-43.80
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004761485	0	39	-1.0	-53.46	320.00	2.37	-51.09
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004761486	0	38	-1.0	-57.92	317.50	2.94	-54.98
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(CC)CC)C=C1	REAL250004761487	0	42	-1.0	-53.80	338.01	5.58	-48.22
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004761488	0	42	-1.0	-53.76	337.22	5.51	-48.25
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004761489	0	39	-1.0	-55.62	321.46	4.89	-50.73
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004761490	0	42	-1.0	-55.65	333.50	5.34	-50.31
CCOCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761491	0	36	-1.0	-51.97	297.00	2.05	-49.92
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004761492	0	41	-1.0	-49.41	322.98	3.89	-45.52
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004761493	0	36	-1.0	-52.42	299.54	1.84	-50.58
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004761494	0	40	-1.0	-50.32	316.44	4.26	-46.06
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004761495	0	39	-1.0	-52.85	317.77	3.63	-49.22
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004761496	0	42	-1.0	-50.33	334.26	5.21	-45.12
CCC(CC)CS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004761497	0	34	-1.0	-51.61	301.37	2.81	-48.80
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004761498	0	37	-1.0	-54.64	299.21	4.00	-50.64
CCC(CC)CS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004761499	0	37	-1.0	-45.48	311.92	-1.08	-46.56
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004761500	0	36	-1.0	-51.47	304.03	2.84	-48.63
CCSCCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761501	0	39	-1.0	-46.59	323.69	3.86	-42.73
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(CC)CC)O1	REAL250004761502	0	39	-1.0	-54.39	325.87	3.74	-50.65
CCC1=NNC(C(=O)[N-]S(=O)(=O)CC(CC)CC)=C1	REAL250004761503	0	39	-1.0	-48.23	324.57	1.85	-46.38
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004761504	0	43	-1.0	-51.34	340.34	2.92	-48.42
CCC(CC)CS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004761505	0	38	-1.0	-51.14	307.54	1.10	-50.04
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004761506	0	38	-1.0	-47.34	316.53	3.51	-43.83
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCOC	REAL250004761507	0	39	-1.0	-50.88	317.59	1.66	-49.22
CCOC(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761508	0	39	-1.0	-52.57	313.17	2.63	-49.94
CCOCCCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761509	0	42	-1.0	-50.79	339.45	2.63	-48.16
CCC(CC)CS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004761510	0	42	-1.0	-47.01	333.30	2.52	-44.49
CCC(CC)CS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004761511	0	40	-1.0	-55.00	332.94	1.83	-53.17
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004761512	0	37	-1.0	-58.62	300.47	2.59	-56.03
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004761513	0	40	-1.0	-49.70	330.52	2.91	-46.79
CCC(CC)CS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004761514	0	40	-1.0	-51.93	323.74	3.54	-48.39
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004761515	0	39	-1.0	-55.06	321.45	4.90	-50.16
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004761516	0	42	-1.0	-49.49	320.69	4.34	-45.15
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004761517	0	42	-1.0	-54.20	332.66	5.37	-48.83
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004761518	0	36	-1.0	-48.76	312.41	3.75	-45.01
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761519	0	47	-1.0	-49.33	359.94	5.94	-43.39
CCC(CC)CS(=O)(=O)[N-]C(=O)C(CC)CC	REAL250004761520	0	41	-1.0	-48.57	312.01	4.32	-44.25
CCCCCCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761521	0	44	-1.0	-48.39	343.49	4.85	-43.54
CCC(CC)CS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004761522	0	39	-1.0	-56.06	318.28	0.07	-55.99
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004761523	0	40	-1.0	-54.82	313.59	2.75	-52.07
CCC(CC)CS(=O)(=O)[N-]C(=O)CSCCOC	REAL250004761524	0	40	-1.0	-48.48	340.09	2.27	-46.21
CCOC1CC1C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761525	0	40	-1.0	-48.59	323.58	2.43	-46.16
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004761526	0	37	-1.0	-44.67	301.74	2.77	-41.90
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761527	0	40	-1.0	-44.59	320.57	3.44	-41.15
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004761528	0	39	-1.0	-47.16	316.71	0.27	-46.89
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004761529	0	36	-1.0	-54.46	304.39	2.95	-51.51
C=CCSCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761530	0	37	-1.0	-50.45	319.76	3.71	-46.74
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004761531	0	36	-1.0	-53.40	295.44	2.69	-50.71
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004761532	0	40	-1.0	-55.85	323.43	4.55	-51.30
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004761533	0	40	-1.0	-47.98	328.12	2.53	-45.45
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004761534	0	39	-1.0	-49.38	324.58	3.73	-45.65
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004761535	0	38	-1.0	-48.35	321.21	2.99	-45.36
CCC(CC)CS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004761536	0	43	-1.0	-52.76	341.94	4.10	-48.66
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761537	0	42	-1.0	-46.84	337.02	1.08	-45.76
CCC(CC)CS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004761538	0	39	-1.0	-48.81	324.82	2.78	-46.03
CCC(CC)CS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004761539	0	39	-1.0	-50.84	313.98	1.73	-49.11
CCC(CC)CS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004761540	0	39	-1.0	-50.23	320.30	3.69	-46.54
CCCCSCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761541	0	42	-1.0	-50.00	349.94	4.73	-45.27
CCC(CC)CS(=O)(=O)[N-]C(=O)CSC	REAL250004761542	0	33	-1.0	-50.17	285.48	2.26	-47.91
CCC(CC)CS(=O)(=O)[N-]C(=O)CCSC	REAL250004761543	0	36	-1.0	-47.09	307.15	3.06	-44.03
CCC(CC)CS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004761544	0	42	-1.0	-50.68	336.89	4.17	-46.51
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004761545	0	40	-1.0	-60.35	327.38	4.62	-55.73
CCCCCCCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761546	0	47	-1.0	-48.93	369.91	5.72	-43.21
CCCSCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761547	0	39	-1.0	-50.13	328.44	3.95	-46.18
CCC(CC)CS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004761548	0	40	-1.0	-50.88	315.57	4.45	-46.43
CCC(CC)CS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004761549	0	44	-1.0	-51.06	338.27	5.64	-45.42
CCC(CC)CS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004761550	0	40	-1.0	-53.23	317.85	4.41	-48.82
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004761551	0	36	-1.0	-51.73	290.44	1.71	-50.02
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004761552	0	39	-1.0	-49.59	316.00	2.88	-46.71
CCOC(CC)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761553	0	42	-1.0	-51.70	333.97	3.48	-48.22
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004761554	0	45	-1.0	-53.02	354.78	4.11	-48.91
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761555	0	42	-1.0	-50.18	330.57	4.57	-45.61
CCC(CC)CS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004761556	0	35	-1.0	-64.50	303.95	-1.07	-65.57
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004761557	0	43	-1.0	-53.18	348.65	4.36	-48.82
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004761558	0	36	-1.0	-51.73	290.44	1.71	-50.02
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004761559	0	42	-1.0	-49.01	330.30	4.61	-44.40
CCC(CC)CS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004761560	0	39	-1.0	-51.73	312.34	2.70	-49.03
C=CCCOCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761561	0	40	-1.0	-51.04	330.78	3.46	-47.58
CCC(CC)CS(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004761562	0	43	-1.0	-48.75	346.65	1.04	-47.71
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004761563	0	37	-1.0	-46.01	302.96	-0.60	-46.61
CCCOCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761564	0	39	-1.0	-51.93	318.50	2.85	-49.08
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761565	0	45	-1.0	-52.09	359.68	4.37	-47.72
CCC(CC)CS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004761566	0	45	-1.0	-51.21	357.03	4.19	-47.02
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCCOC	REAL250004761567	0	42	-1.0	-48.56	339.09	2.44	-46.12
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761568	0	43	-1.0	-52.46	347.49	3.98	-48.48
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004761569	0	35	-1.0	-51.40	303.22	1.92	-49.48
CCC(CC)CS(=O)(=O)[N-]C(=O)C(CC)OC	REAL250004761570	0	39	-1.0	-51.40	315.63	2.61	-48.79
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004761571	0	36	-1.0	-48.64	294.06	2.30	-46.34
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004761572	0	39	-1.0	-52.55	325.25	2.60	-49.95
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004761573	0	42	-1.0	-50.57	338.91	5.39	-45.18
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(C)CC	REAL250004761574	0	41	-1.0	-51.13	317.07	3.52	-47.61
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004761575	0	45	-1.0	-50.79	335.38	4.78	-46.01
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004761576	0	39	-1.0	-50.49	310.30	2.30	-48.19
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004761577	0	43	-1.0	-49.44	329.44	2.33	-47.11
CCCC(C)CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761578	0	44	-1.0	-48.83	340.37	4.58	-44.25
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004761579	0	47	-1.0	-49.21	357.69	5.11	-44.10
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004761580	0	40	-1.0	-48.41	315.60	1.98	-46.43
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004761581	0	32	-1.0	-56.17	285.76	1.05	-55.12
CCC=C(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761582	0	39	-1.0	-52.21	308.68	3.88	-48.33
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004761583	0	35	-1.0	-53.85	290.37	-0.66	-54.51
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004761584	0	42	-1.0	-51.37	319.89	4.14	-47.23
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004761585	0	32	-1.0	-54.44	277.30	-1.35	-55.79
CCC(CC)CS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004761586	0	40	-1.0	-51.46	329.12	-0.53	-51.99
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004761587	0	43	-1.0	-49.92	333.39	4.95	-44.97
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004761588	0	47	-1.0	-49.56	360.65	5.06	-44.50
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(CC)C(C)C	REAL250004761589	0	47	-1.0	-49.13	345.82	4.69	-44.44
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)COC	REAL250004761590	0	39	-1.0	-46.92	310.86	1.51	-45.41
C=CCOCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761591	0	37	-1.0	-52.34	309.90	2.62	-49.72
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004761592	0	39	-1.0	-54.36	322.59	2.49	-51.87
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004761593	0	39	-1.0	-53.09	325.98	2.79	-50.30
CCCCOCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761594	0	42	-1.0	-51.58	335.95	3.50	-48.08
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004761595	0	43	-1.0	-48.03	328.41	2.58	-45.45
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004761596	0	39	-1.0	-47.51	325.55	3.63	-43.88
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004761597	0	40	-1.0	-51.73	322.57	5.28	-46.45
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004761598	0	45	-1.0	-51.28	345.45	4.98	-46.30
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004761599	0	39	-1.0	-48.78	310.61	4.07	-44.71
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004761600	0	41	-1.0	-48.60	312.06	3.57	-45.03
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004761601	0	40	-1.0	-47.35	319.07	4.02	-43.33
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004761602	0	44	-1.0	-48.22	328.87	3.97	-44.25
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004761603	0	39	-1.0	-53.71	308.86	2.24	-51.47
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004761604	0	41	-1.0	-55.38	320.50	2.29	-53.09
CCCC(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761605	0	41	-1.0	-49.57	317.66	3.80	-45.77
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004761606	0	38	-1.0	-55.34	315.08	0.88	-54.46
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004761607	0	44	-1.0	-49.73	339.15	4.28	-45.45
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004761608	0	37	-1.0	-50.20	297.96	3.60	-46.60
CCC1=C(C(=O)[N-]S(=O)(=O)CC(CC)CC)N=CO1	REAL250004761609	0	38	-1.0	-55.04	316.78	0.21	-54.83
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004761610	0	42	-1.0	-47.71	345.22	4.53	-43.18
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004761611	0	40	-1.0	-49.33	316.64	1.86	-47.47
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004761612	0	45	-1.0	-50.70	333.99	4.70	-46.00
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004761613	0	39	-1.0	-52.40	318.35	3.93	-48.47
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004761614	0	39	-1.0	-49.43	305.41	3.81	-45.62
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)(C)CC	REAL250004761615	0	44	-1.0	-47.05	324.91	4.02	-43.03
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004761616	0	38	-1.0	-50.59	311.00	3.07	-47.52
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004761617	0	45	-1.0	-50.49	339.39	4.89	-45.60
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(CC)CC1	REAL250004761618	0	39	-1.0	-52.53	314.71	3.80	-48.73
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004761619	0	36	-1.0	-51.97	303.18	3.65	-48.32
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004761620	0	39	-1.0	-54.97	322.27	3.60	-51.37
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004761621	0	42	-1.0	-49.60	332.15	4.67	-44.93
C=CCOCCCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761622	0	43	-1.0	-50.43	347.42	3.12	-47.31
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004761623	0	35	-1.0	-51.14	285.25	1.61	-49.53
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004761624	0	35	-1.0	-43.27	297.12	2.90	-40.37
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004761625	0	39	-1.0	-49.47	312.91	3.95	-45.52
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004761626	0	39	-1.0	-50.35	324.57	3.57	-46.78
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004761627	0	47	-1.0	-49.01	346.52	4.73	-44.28
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004761628	0	38	-1.0	-55.70	307.27	2.88	-52.82
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(CC)CCC1	REAL250004761629	0	42	-1.0	-52.11	320.83	4.05	-48.06
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004761630	0	45	-1.0	-52.11	345.36	4.95	-47.16
CCOCCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761631	0	39	-1.0	-46.66	313.02	1.78	-44.88
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004761632	0	43	-1.0	-48.94	339.12	2.64	-46.30
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004761633	0	39	-1.0	-51.83	307.78	3.63	-48.20
C=CCCCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761634	0	39	-1.0	-48.62	313.30	3.85	-44.77
CCC(CC)CS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004761635	0	41	-1.0	-55.33	332.45	1.50	-53.83
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004761636	0	43	-1.0	-52.72	333.87	4.94	-47.78
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004761637	0	36	-1.0	-44.93	302.38	3.28	-41.65
CCCC1(C(=O)[N-]S(=O)(=O)CC(CC)CC)CC1	REAL250004761638	0	42	-1.0	-52.97	335.55	4.53	-48.44
CCC(CC)CS(=O)(=O)[N-]C(=O)C(CC)(CC)CC	REAL250004761639	0	47	-1.0	-52.68	348.94	4.47	-48.21
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004761640	0	37	-1.0	-53.50	300.47	3.74	-49.76
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004761641	0	37	-1.0	-59.36	309.22	3.75	-55.61
CCC(CC)CS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004761642	0	37	-1.0	-52.57	296.67	3.73	-48.84
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004761643	0	43	-1.0	-53.55	336.55	3.67	-49.88
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004761644	0	40	-1.0	-52.36	312.21	1.90	-50.46
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004761645	0	40	-1.0	-51.31	317.36	1.73	-49.58
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004761646	0	42	-1.0	-49.42	328.66	2.19	-47.23
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004761647	0	38	-1.0	-50.27	317.26	3.03	-47.24
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761648	0	42	-1.0	-52.96	334.04	5.52	-47.44
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004761649	0	40	-1.0	-49.70	321.50	0.38	-49.32
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004761650	0	38	-1.0	-50.86	311.07	3.01	-47.85
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC1(C)CC	REAL250004761651	0	42	-1.0	-50.96	326.60	4.41	-46.55
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004761652	0	40	-1.0	-52.07	320.25	4.54	-47.53
CCC(CC)CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761653	0	44	-1.0	-49.92	337.06	4.39	-45.53
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004761654	0	35	-1.0	-46.98	301.45	2.51	-44.47
CCCC1(C(=O)[N-]S(=O)(=O)CC(CC)CC)CCC1	REAL250004761655	0	45	-1.0	-52.47	342.11	4.91	-47.56
CCC(=CC(=O)[N-]S(=O)(=O)CC(CC)CC)CC	REAL250004761656	0	42	-1.0	-50.40	327.31	4.41	-45.99
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004761657	0	38	-1.0	-51.26	311.55	3.00	-48.26
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004761658	0	45	-1.0	-49.25	340.82	4.97	-44.28
CCC(CC)CS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004761659	0	43	-1.0	-52.46	337.73	5.03	-47.43
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004761660	0	42	-1.0	-52.52	323.58	4.09	-48.43
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004761661	0	37	-1.0	-45.86	307.20	3.40	-42.46
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004761662	0	38	-1.0	-52.28	312.90	2.93	-49.35
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004761662	1	38	-1.0	-54.40	313.52	2.55	-51.85
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004761663	0	39	-1.0	-51.00	310.15	3.76	-47.24
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004761664	0	39	-1.0	-55.51	324.00	3.56	-51.95
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004761665	0	41	-1.0	-46.53	329.30	3.05	-43.48
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761666	0	43	-1.0	-49.17	343.46	5.47	-43.70
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CSC	REAL250004761667	0	34	-1.0	-50.03	293.15	2.65	-47.38
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC(CC)O1	REAL250004761668	0	43	-1.0	-55.36	340.66	3.86	-51.50
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004761669	0	45	-1.0	-50.76	338.08	5.52	-45.24
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761670	0	41	-1.0	-55.54	325.43	3.59	-51.95
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004761671	0	43	-1.0	-49.43	340.58	5.84	-43.59
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004761672	0	39	-1.0	-50.70	309.55	3.77	-46.93
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004761673	0	38	-1.0	-57.28	317.34	2.98	-54.30
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004761674	0	39	-1.0	-52.73	325.10	3.77	-48.96
CCCC(C(=O)[N-]S(=O)(=O)CC(CC)CC)C(C)C	REAL250004761675	0	47	-1.0	-49.13	354.30	5.72	-43.41
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761676	0	47	-1.0	-49.69	360.36	5.91	-43.78
CCC(CC)CS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004761677	0	35	-1.0	-51.61	302.40	3.45	-48.16
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004761678	0	42	-1.0	-48.10	334.45	2.23	-45.87
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004761679	0	36	-1.0	-51.48	303.18	2.94	-48.54
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004761680	0	39	-1.0	-50.67	318.05	3.53	-47.14
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004761681	0	43	-1.0	-52.02	347.73	2.81	-49.21
CCC(CC)CS(=O)(=O)[N-]C(=O)C(CC)SC	REAL250004761682	0	39	-1.0	-47.98	324.70	3.55	-44.43
CCC(CC)CS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004761683	0	43	-1.0	-53.04	334.68	3.77	-49.27
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004761684	0	40	-1.0	-54.02	316.66	3.09	-50.93
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004761685	0	40	-1.0	-53.57	318.50	4.41	-49.16
CCC(C)OCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761686	0	42	-1.0	-52.06	333.11	3.50	-48.56
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004761687	0	39	-1.0	-50.04	304.61	3.68	-46.36
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004761688	0	43	-1.0	-52.81	326.02	4.54	-48.27
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004761689	0	40	-1.0	-53.03	325.35	4.12	-48.91
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004761690	0	37	-1.0	-51.95	294.46	0.85	-51.10
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004761691	0	42	-1.0	-50.53	317.08	4.10	-46.43
CCC(CC)CS(=O)(=O)[N-]C(=O)COCCCOC	REAL250004761692	0	43	-1.0	-53.51	352.17	1.92	-51.59
CCC(CC)CS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004761693	0	42	-1.0	-52.91	331.30	3.18	-49.73
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004761694	0	45	-1.0	-49.20	356.26	2.95	-46.25
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004761695	0	42	-1.0	-50.63	344.89	4.37	-46.26
C#CCCCCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761696	0	40	-1.0	-48.51	327.77	4.59	-43.92
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004761697	0	40	-1.0	-54.52	323.49	3.04	-51.48
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004761698	0	40	-1.0	-45.86	323.66	2.71	-43.15
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004761699	0	35	-1.0	-50.69	295.16	-0.59	-51.28
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004761700	0	38	-1.0	-51.63	317.14	0.15	-51.48
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004761701	0	32	-1.0	-42.25	289.32	2.91	-39.34
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004761702	0	41	-1.0	-48.85	333.74	3.75	-45.10
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004761703	0	40	-1.0	-45.76	327.55	-0.26	-46.02
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004761704	0	43	-1.0	-53.09	330.34	5.10	-47.99
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004761705	0	41	-1.0	-48.37	338.70	3.85	-44.52
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004761706	0	41	-1.0	-52.49	338.01	3.84	-48.65
C#CCOCCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761707	0	38	-1.0	-47.41	318.81	2.32	-45.09
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C(CC)CC	REAL250004761708	0	47	-1.0	-47.76	346.63	4.93	-42.83
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004761709	0	43	-1.0	-50.18	331.90	2.64	-47.54
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004761710	0	42	-1.0	-50.41	322.19	4.25	-46.16
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004761711	0	36	-1.0	-48.89	302.55	2.75	-46.14
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004761712	0	34	-1.0	-46.28	289.96	2.25	-44.03
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(CC)CC	REAL250004761713	0	44	-1.0	-51.90	333.01	4.00	-47.90
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004761714	0	41	-1.0	-53.46	324.38	2.36	-51.10
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004761715	0	38	-1.0	-51.69	302.20	1.93	-49.76
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004761716	0	39	-1.0	-49.35	325.49	3.54	-45.81
CC#CCCCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761717	0	40	-1.0	-51.12	328.10	4.76	-46.36
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004761718	0	40	-1.0	-47.30	310.97	1.54	-45.76
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004761719	0	40	-1.0	-50.87	316.08	4.27	-46.60
CCC(CC)CS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004761720	0	42	-1.0	-49.18	328.91	-0.22	-49.40
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004761721	0	40	-1.0	-50.24	316.48	2.07	-48.17
CCC(CC)CS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004761722	0	36	-1.0	-46.98	301.10	-0.49	-47.47
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004761723	0	35	-1.0	-45.66	297.22	2.27	-43.39
CCC(CC)CS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004761724	0	42	-1.0	-48.92	324.57	-0.58	-49.50
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004761725	0	43	-1.0	-53.53	330.65	2.48	-51.05
C#CCCCCCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761726	0	43	-1.0	-50.13	349.27	5.37	-44.76
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004761727	0	45	-1.0	-51.16	346.66	4.85	-46.31
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004761728	0	42	-1.0	-50.54	337.13	2.44	-48.10
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004761729	0	42	-1.0	-50.67	334.44	5.25	-45.42
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004761730	0	42	-1.0	-51.36	339.36	5.32	-46.04
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C(C)CC	REAL250004761731	0	44	-1.0	-48.80	330.08	4.20	-44.60
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004761732	0	45	-1.0	-50.34	354.79	3.29	-47.05
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004761733	0	40	-1.0	-51.06	321.84	2.11	-48.95
C=CCC1(C(=O)[N-]S(=O)(=O)CC(CC)CC)CCC1	REAL250004761734	0	43	-1.0	-50.44	332.99	5.28	-45.16
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004761735	0	43	-1.0	-52.67	336.30	3.00	-49.67
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004761736	0	43	-1.0	-47.28	327.54	2.57	-44.71
C#CCCCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761737	0	37	-1.0	-50.81	311.20	3.89	-46.92
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004761738	0	41	-1.0	-52.49	338.01	3.84	-48.65
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004761739	0	39	-1.0	-49.33	313.27	3.84	-45.49
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004761740	0	40	-1.0	-49.49	328.06	3.55	-45.94
CCC(C)CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761741	0	41	-1.0	-48.29	313.95	3.74	-44.55
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004761742	0	45	-1.0	-50.97	333.03	4.59	-46.38
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004761743	0	38	-1.0	-54.25	317.48	3.22	-51.03
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004761744	0	40	-1.0	-50.37	329.25	1.56	-48.81
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004761745	0	36	-1.0	-54.81	304.70	2.96	-51.85
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004761746	0	36	-1.0	-56.48	296.59	1.18	-55.30
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004761747	0	45	-1.0	-50.53	336.36	4.76	-45.77
CCC(CC)CS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004761748	0	40	-1.0	-46.77	312.86	1.85	-44.92
CCC(CC)CS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004761749	0	38	-1.0	-47.28	304.90	3.19	-44.09
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004761750	0	39	-1.0	-49.06	315.87	3.15	-45.91
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004761751	0	43	-1.0	-54.03	331.00	5.03	-49.00
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004761752	0	36	-1.0	-50.12	298.24	2.69	-47.43
CCC(CC)CS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004761753	0	38	-1.0	-47.67	313.70	1.48	-46.19
CCC(CC)CS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004761754	0	42	-1.0	-51.16	331.39	3.76	-47.40
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004761755	0	40	-1.0	-57.25	324.41	1.79	-55.46
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004761756	0	45	-1.0	-51.31	336.66	4.60	-46.71
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004761757	0	40	-1.0	-45.63	317.91	-0.21	-45.84
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004761758	0	39	-1.0	-48.88	307.47	3.65	-45.23
CCC1=NC(C(=O)[N-]S(=O)(=O)CC(CC)CC)=CO1	REAL250004761759	0	38	-1.0	-54.49	320.77	0.15	-54.34
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004761760	0	43	-1.0	-51.12	329.65	4.87	-46.25
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004761761	0	40	-1.0	-58.34	328.51	3.29	-55.05
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004761762	0	45	-1.0	-50.43	340.01	4.84	-45.59
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004761763	0	42	-1.0	-51.31	339.35	5.32	-45.99
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004761764	0	34	-1.0	-50.32	285.97	2.05	-48.27
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004761765	0	41	-1.0	-58.58	339.00	3.60	-54.98
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004761766	0	39	-1.0	-52.57	312.47	3.80	-48.77
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004761767	0	36	-1.0	-48.93	295.57	3.15	-45.78
CCOCC1(C(=O)[N-]S(=O)(=O)CC(CC)CC)CC1	REAL250004761768	0	43	-1.0	-54.69	345.34	4.03	-50.66
CCC(CC)CS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004761769	0	43	-1.0	-55.26	333.96	3.99	-51.27
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761770	0	47	-1.0	-52.12	354.51	4.75	-47.37
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004761771	0	36	-1.0	-52.83	307.42	3.56	-49.27
CCCCC(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761772	0	44	-1.0	-49.62	343.56	4.71	-44.91
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004761773	0	35	-1.0	-44.81	289.08	0.90	-43.91
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004761774	0	43	-1.0	-50.33	323.27	2.54	-47.79
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004761775	0	42	-1.0	-52.21	324.12	2.88	-49.33
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004761776	0	32	-1.0	-52.20	286.49	1.18	-51.02
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004761777	0	37	-1.0	-43.91	316.57	3.34	-40.57
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004761778	0	39	-1.0	-40.29	309.97	3.15	-37.14
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004761779	0	42	-1.0	-49.28	321.41	1.94	-47.34
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004761780	0	39	-1.0	-47.31	319.29	3.88	-43.43
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004761781	0	47	0.0	-38.00	338.52	4.35	-33.65
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004761781	1	46	-1.0	-50.99	348.29	2.36	-48.63
CCC1=C(C(=O)[N-]S(=O)(=O)CC(CC)CC)C=CO1	REAL250004761782	0	39	-1.0	-53.47	322.27	3.66	-49.81
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004761783	0	43	-1.0	-50.55	328.33	2.60	-47.95
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004761784	0	40	-1.0	-50.90	332.79	1.98	-48.92
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004761785	0	40	-1.0	-58.98	319.49	4.10	-54.88
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004761786	0	43	-1.0	-49.57	327.33	2.39	-47.18
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004761787	0	35	-1.0	-54.46	302.06	2.30	-52.16
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(CC)CC)=C1	REAL250004761788	0	41	-1.0	-51.78	337.96	3.86	-47.92
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004761789	0	40	-1.0	-49.32	330.47	4.25	-45.07
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004761790	0	35	-1.0	-47.73	296.05	2.91	-44.82
CC=C(CC)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761791	0	39	-1.0	-53.00	309.78	3.77	-49.23
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004761792	0	41	-1.0	-50.89	322.82	2.08	-48.81
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004761793	0	38	-1.0	-51.57	304.62	1.17	-50.40
CCC(CC)CS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004761794	0	40	-1.0	-53.23	321.97	3.35	-49.88
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004761795	0	38	-1.0	-50.16	311.90	2.98	-47.18
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004761796	0	38	-1.0	-46.34	312.47	3.21	-43.13
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004761797	0	37	-1.0	-51.83	322.82	2.01	-49.82
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004761798	0	43	-1.0	-50.96	331.53	2.67	-48.29
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004761799	0	41	-1.0	-57.89	336.19	4.96	-52.93
CCC(CC)CS(=O)(=O)[N-]C(=O)C(OC)C(C)CC	REAL250004761800	0	45	-1.0	-51.19	349.54	4.45	-46.74
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004761801	0	40	-1.0	-48.84	312.20	1.84	-47.00
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004761802	0	33	-1.0	-51.97	297.46	2.68	-49.29
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004761803	0	37	-1.0	-49.17	316.04	3.64	-45.53
CCC(C)CCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761804	0	44	-1.0	-48.79	336.28	4.46	-44.33
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004761805	0	40	-1.0	-57.17	327.87	4.05	-53.12
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCOC1CC	REAL250004761806	0	43	-1.0	-50.78	333.58	2.56	-48.22
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004761807	0	40	-1.0	-50.19	321.97	1.80	-48.39
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004761808	0	42	-1.0	-50.74	323.94	4.03	-46.71
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004761809	0	36	-1.0	-53.79	308.15	3.81	-49.98
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004761810	0	39	-1.0	-53.84	316.78	3.36	-50.48
CCC(CC)CS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004761811	0	33	-1.0	-49.14	281.81	1.36	-47.78
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004761812	0	43	-1.0	-54.27	338.95	3.25	-51.02
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004761813	0	35	-1.0	-52.23	298.80	0.26	-51.97
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004761814	0	39	-1.0	-54.70	321.73	3.49	-51.21
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004761815	0	42	-1.0	-48.19	342.63	4.08	-44.11
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004761816	0	43	-1.0	-50.25	332.50	4.58	-45.67
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004761817	0	36	-1.0	-52.06	304.43	3.75	-48.31
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004761818	0	43	-1.0	-49.91	334.03	5.11	-44.80
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004761819	0	40	-1.0	-46.66	328.54	3.54	-43.12
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC	REAL250004761820	0	39	-1.0	-51.02	310.79	3.97	-47.05
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004761821	0	33	-1.0	-48.55	285.93	2.76	-45.79
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004761822	0	45	-1.0	-52.19	341.15	4.67	-47.52
CCC(CC)CS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004761823	0	33	-1.0	-47.61	293.71	2.58	-45.03
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004761824	0	45	-1.0	-51.15	349.71	5.26	-45.89
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761825	0	41	-1.0	-47.91	331.39	2.46	-45.45
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004761826	0	44	-1.0	-49.40	344.48	4.66	-44.74
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004761827	0	32	-1.0	-54.38	285.04	1.58	-52.80
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCC1CC	REAL250004761828	0	45	-1.0	-52.07	341.57	4.82	-47.25
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761829	0	38	-1.0	-54.13	318.07	3.21	-50.92
CCC(C)=CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761830	0	39	-1.0	-50.47	309.15	3.77	-46.70
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004761831	0	41	-1.0	-50.12	327.21	2.42	-47.70
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004761832	0	40	-1.0	-63.39	327.75	2.73	-60.66
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004761833	0	45	-1.0	-52.04	338.92	5.05	-46.99
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004761834	0	38	-1.0	-48.97	320.61	2.75	-46.22
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004761835	0	40	-1.0	-56.09	323.26	2.64	-53.45
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761836	0	39	-1.0	-49.36	306.69	3.35	-46.01
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004761837	0	41	-1.0	-56.31	320.96	3.53	-52.78
CCC(CC)CS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004761838	0	37	-1.0	-50.67	317.53	3.97	-46.70
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004761839	0	40	-1.0	-51.95	326.61	4.86	-47.09
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004761840	0	38	-1.0	-51.82	315.69	1.01	-50.81
CCC(CC)CS(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004761841	0	41	-1.0	-56.27	333.15	-1.29	-57.56
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761842	0	42	-1.0	-50.26	327.08	4.05	-46.21
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC1CC	REAL250004761843	0	39	-1.0	-50.67	310.25	3.99	-46.68
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004761844	0	38	-1.0	-54.56	305.59	3.16	-51.40
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004761845	0	38	-1.0	-45.29	310.90	1.75	-43.54
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004761846	0	36	-1.0	-52.78	304.77	3.11	-49.67
CCC(CC)CS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004761847	0	40	-1.0	-50.53	323.88	4.47	-46.06
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004761848	0	37	-1.0	-57.31	310.41	3.41	-53.90
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004761849	0	36	-1.0	-52.52	307.94	3.73	-48.79
CCCC(OC)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761850	0	42	-1.0	-51.00	333.20	3.35	-47.65
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004761851	0	36	-1.0	-60.20	298.98	1.81	-58.39
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004761852	0	33	-1.0	-57.02	296.33	3.21	-53.81
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004761853	0	45	-1.0	-50.44	349.71	2.74	-47.70
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761854	0	42	-1.0	-50.90	332.30	4.74	-46.16
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004761855	0	32	-1.0	-50.91	286.20	1.29	-49.62
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004761856	0	43	-1.0	-48.50	327.04	2.61	-45.89
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004761857	0	38	-1.0	-55.06	317.28	0.16	-54.90
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004761858	0	42	-1.0	-49.33	337.03	4.94	-44.39
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004761859	0	40	-1.0	-54.42	333.80	2.81	-51.61
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004761860	0	45	-1.0	-46.87	334.39	4.79	-42.08
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004761861	0	42	-1.0	-49.35	324.40	4.24	-45.11
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004761862	0	36	-1.0	-53.29	311.93	2.54	-50.75
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004761863	0	40	-1.0	-47.83	324.39	4.10	-43.73
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004761864	0	39	-1.0	-49.37	309.81	3.95	-45.42
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004761865	0	35	-1.0	-53.98	294.49	0.34	-53.64
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004761866	0	36	-1.0	-52.73	294.25	3.66	-49.07
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004761867	0	41	-1.0	-50.43	333.95	3.55	-46.88
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761868	0	40	-1.0	-48.79	321.39	4.03	-44.76
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004761869	0	45	-1.0	-53.01	350.75	2.59	-50.42
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004761870	0	37	-1.0	-48.78	297.63	1.05	-47.73
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004761871	0	39	-1.0	-49.84	320.64	3.88	-45.96
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004761872	0	42	-1.0	-50.97	321.65	4.19	-46.78
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004761873	0	45	-1.0	-48.88	340.13	4.85	-44.03
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004761874	0	42	-1.0	-54.33	347.77	4.67	-49.66
CCOC1CC(C(=O)[N-]S(=O)(=O)CC(CC)CC)C1	REAL250004761875	0	43	-1.0	-49.41	339.43	2.98	-46.43
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004761876	0	43	-1.0	-52.74	331.71	4.95	-47.79
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004761877	0	37	-1.0	-54.71	307.65	1.75	-52.96
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004761878	0	41	-1.0	-54.68	315.46	2.20	-52.48
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004761879	0	47	-1.0	-48.41	361.05	5.36	-43.05
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004761880	0	43	-1.0	-49.82	325.15	2.65	-47.17
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004761881	0	42	-1.0	-50.39	329.27	4.46	-45.93
CCC(CC)CS(=O)(=O)[N-]C(=O)C(CC)CC(F)F	REAL250004761882	0	41	-1.0	-47.99	329.25	4.66	-43.33
CCC(CC)CS(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004761883	0	45	-1.0	-53.35	348.10	3.83	-49.52
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004761884	0	39	-1.0	-60.93	322.35	2.54	-58.39
CCC(CC)CS(=O)(=O)[N-]C(=O)C(CC)CC(C)C	REAL250004761885	0	47	-1.0	-49.09	350.85	5.55	-43.54
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004761886	0	39	-1.0	-48.85	312.43	2.95	-45.90
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004761887	0	45	-1.0	-48.07	347.22	2.83	-45.24
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004761888	0	42	-1.0	-53.35	324.43	4.31	-49.04
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(CC)CC)=N1	REAL250004761889	0	41	-1.0	-57.92	338.16	3.74	-54.18
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004761890	0	41	-1.0	-58.01	329.61	3.41	-54.60
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004761891	0	39	-1.0	-47.67	318.57	3.98	-43.69
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004761892	0	35	-1.0	-44.49	296.97	2.89	-41.60
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004761893	0	41	-1.0	-51.02	315.95	4.48	-46.54
CCC(CC)CS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004761894	0	45	-1.0	-51.60	355.21	3.91	-47.69
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004761895	0	43	-1.0	-50.22	326.79	4.93	-45.29
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004761896	0	37	-1.0	-51.87	305.38	4.08	-47.79
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004761897	0	36	-1.0	-50.13	303.54	3.46	-46.67
CCC(CC)CS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004761898	0	37	-1.0	-50.90	307.90	3.88	-47.02
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004761899	0	45	-1.0	-48.83	329.35	4.61	-44.22
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004761900	0	42	-1.0	-50.88	330.95	4.46	-46.42
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004761901	0	36	-1.0	-48.77	308.07	3.72	-45.05
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004761902	0	36	-1.0	-54.94	292.40	3.30	-51.64
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761903	0	42	-1.0	-49.46	328.80	3.95	-45.51
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004761904	0	43	-1.0	-51.24	338.00	4.96	-46.28
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004761905	0	39	-1.0	-60.44	320.29	2.66	-57.78
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004761906	0	33	-1.0	-48.08	274.68	2.59	-45.49
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004761907	0	43	-1.0	-51.45	336.40	5.01	-46.44
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004761908	0	37	-1.0	-49.80	303.98	1.61	-48.19
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004761909	0	38	-1.0	-48.07	304.27	2.70	-45.37
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004761910	0	43	-1.0	-49.86	345.28	2.89	-46.97
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004761911	0	39	-1.0	-59.33	324.46	2.58	-56.75
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004761912	0	39	-1.0	-53.07	308.08	3.93	-49.14
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004761913	0	37	-1.0	-50.54	310.53	2.51	-48.03
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004761914	0	39	-1.0	-48.98	321.34	3.81	-45.17
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004761915	0	36	-1.0	-53.88	296.82	3.69	-50.19
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004761916	0	40	-1.0	-52.89	325.08	4.32	-48.57
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004761917	0	45	-1.0	-50.23	340.51	4.90	-45.33
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004761918	0	43	-1.0	-52.33	343.20	5.38	-46.95
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004761919	0	44	-1.0	-51.02	330.79	5.01	-46.01
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004761920	0	38	-1.0	-52.59	305.16	1.70	-50.89
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761921	0	44	-1.0	-50.81	333.65	4.20	-46.61
CCC(CC)CS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004761922	0	45	-1.0	-51.36	341.55	4.63	-46.73
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004761923	0	40	-1.0	-49.87	309.98	4.29	-45.58
CCC(CC)CS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004761924	0	40	-1.0	-50.85	331.29	4.14	-46.71
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004761925	0	43	-1.0	-51.07	331.67	4.94	-46.13
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004761926	0	39	-1.0	-50.28	327.57	4.30	-45.98
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004761927	0	39	-1.0	-52.24	323.73	3.59	-48.65
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004761928	0	40	-1.0	-57.31	322.92	3.54	-53.77
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761929	0	44	-1.0	-48.59	345.33	4.52	-44.07
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004761930	0	42	-1.0	-51.01	322.69	4.05	-46.96
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1CC	REAL250004761931	0	43	-1.0	-55.05	332.87	3.95	-51.10
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004761932	0	39	-1.0	-46.96	323.89	3.93	-43.03
CCC(CC)CS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004761933	0	36	-1.0	-56.95	305.08	2.27	-54.68
CCCC=CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761934	0	39	-1.0	-50.86	313.66	3.90	-46.96
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004761935	0	35	-1.0	-61.00	300.45	2.40	-58.60
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004761936	0	36	-1.0	-53.72	296.72	2.70	-51.02
CCC(CC)CS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004761937	0	40	-1.0	-50.55	325.87	1.24	-49.31
CCCC(OCC)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761938	0	45	-1.0	-52.67	351.21	4.10	-48.57
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004761939	0	40	-1.0	-50.20	322.52	2.10	-48.10
CCOC(C(=O)[N-]S(=O)(=O)CC(CC)CC)C1CC1	REAL250004761940	0	43	-1.0	-53.64	346.26	4.55	-49.09
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004761941	0	35	-1.0	-43.91	284.02	2.52	-41.39
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004761942	0	40	-1.0	-53.42	334.10	3.45	-49.97
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004761943	0	35	-1.0	-53.85	300.99	1.90	-51.95
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004761944	0	35	-1.0	-48.60	294.85	-1.58	-50.18
CCC(CC)CS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004761945	0	39	-1.0	-49.78	324.34	4.39	-45.39
CCC(CC)CS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004761945	1	40	0.0	-44.75	327.77	4.90	-39.85
CCOC1(C(=O)[N-]S(=O)(=O)CC(CC)CC)CCC1	REAL250004761946	0	43	-1.0	-50.85	338.37	3.04	-47.81
CCC(CC)CS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004761947	0	43	-1.0	-52.21	341.46	4.01	-48.20
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004761948	0	38	-1.0	-50.63	308.09	1.95	-48.68
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004761949	0	40	-1.0	-50.76	312.79	4.34	-46.42
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004761950	0	40	-1.0	-51.38	321.08	4.47	-46.91
CCC(CC)CS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004761951	0	39	-1.0	-53.37	324.41	2.73	-50.64
CCOC(C(=O)[N-]S(=O)(=O)CC(CC)CC)C(C)C	REAL250004761952	0	45	-1.0	-52.50	351.19	4.54	-47.96
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004761953	0	42	-1.0	-46.50	328.19	1.47	-45.03
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004761954	0	35	-1.0	-47.86	296.54	2.15	-45.71
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761955	0	38	-1.0	-47.73	313.10	2.80	-44.93
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004761956	0	40	-1.0	-50.95	334.81	4.44	-46.51
CCC(CC)CS(=O)(=O)[N-]C(=O)C(CC)NC(C)=O	REAL250004761957	0	42	-1.0	-47.22	330.97	0.84	-46.38
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004761958	0	36	-1.0	-54.20	295.99	2.98	-51.22
CCC(CC)CS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004761959	0	38	-1.0	-48.20	309.65	0.99	-47.21
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004761960	0	43	-1.0	-53.73	332.01	4.94	-48.79
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004761961	0	39	-1.0	-54.95	318.38	4.12	-50.83
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761962	0	42	-1.0	-54.17	330.72	3.17	-51.00
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004761963	0	43	-1.0	-52.27	341.17	5.26	-47.01
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004761964	0	40	-1.0	-48.47	320.64	1.95	-46.52
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004761965	0	43	-1.0	-52.04	334.01	5.37	-46.67
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004761966	0	43	-1.0	-52.27	334.82	4.96	-47.31
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004761967	0	42	-1.0	-46.55	329.21	3.48	-43.07
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004761968	0	34	-1.0	-54.84	290.92	1.23	-53.61
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004761969	0	43	-1.0	-48.42	334.37	2.57	-45.85
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004761970	0	44	-1.0	-51.08	326.02	4.73	-46.35
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CCOC	REAL250004761971	0	37	-1.0	-52.18	304.43	1.40	-50.78
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004761972	0	34	-1.0	-46.99	303.60	2.66	-44.33
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004761973	0	35	-1.0	-55.64	295.77	2.02	-53.62
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004761974	0	43	-1.0	-52.46	342.03	5.31	-47.15
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004761975	0	34	-1.0	-53.13	288.80	-0.28	-53.41
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004761976	0	38	-1.0	-51.94	314.92	0.33	-51.61
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004761977	0	36	-1.0	-53.55	299.44	2.74	-50.81
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004761978	0	40	-1.0	-63.50	316.49	1.22	-62.28
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004761979	0	39	-1.0	-51.05	318.33	-0.38	-51.43
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004761980	0	36	-1.0	-50.95	294.25	2.06	-48.89
CCCC(CC)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761981	0	44	-1.0	-48.85	333.52	5.08	-43.77
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004761982	0	41	-1.0	-53.53	337.87	5.57	-47.96
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004761983	0	43	-1.0	-50.17	330.61	4.87	-45.30
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004761984	0	39	-1.0	-51.45	314.23	3.70	-47.75
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004761985	0	40	-1.0	-47.85	318.64	0.26	-47.59
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004761986	0	43	-1.0	-49.53	342.00	5.54	-43.99
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761987	0	42	-1.0	-46.99	324.27	4.02	-42.97
CCC(CC)CS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004761988	0	37	-1.0	-52.97	307.36	2.83	-50.14
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004761989	0	40	-1.0	-54.19	319.22	2.91	-51.28
C=C1CCC(C(=O)[N-]S(=O)(=O)CC(CC)CC)CC1	REAL250004761990	0	43	-1.0	-49.64	332.04	4.72	-44.92
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004761991	0	40	-1.0	-51.16	330.37	4.03	-47.13
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004761992	0	43	-1.0	-51.25	330.78	3.53	-47.72
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004761993	0	43	-1.0	-51.83	332.42	5.05	-46.78
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004761994	0	40	-1.0	-51.35	317.11	4.76	-46.59
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004761995	0	39	-1.0	-60.03	324.58	3.83	-56.20
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004761996	0	43	-1.0	-50.94	334.15	4.82	-46.12
C#CCSCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004761997	0	35	-1.0	-51.09	307.80	3.59	-47.50
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004761998	0	34	-1.0	-60.59	291.52	1.52	-59.07
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004761999	0	39	-1.0	-47.78	306.44	3.30	-44.48
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004762000	0	43	-1.0	-48.34	344.42	3.17	-45.17
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004762001	0	35	-1.0	-47.84	292.49	2.13	-45.71
CCC(CC)CS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004762002	0	37	-1.0	-46.11	308.43	1.90	-44.21
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004762003	0	40	-1.0	-53.09	317.58	4.45	-48.64
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004762004	0	40	-1.0	-60.29	331.98	4.68	-55.61
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004762005	0	43	-1.0	-50.31	334.42	4.96	-45.35
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004762006	0	40	-1.0	-50.81	312.89	4.05	-46.76
CCCCC1(C(=O)[N-]S(=O)(=O)CC(CC)CC)CC1	REAL250004762007	0	45	-1.0	-52.89	353.73	5.28	-47.61
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004762008	0	38	-1.0	-57.40	318.59	3.00	-54.40
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004762009	0	38	-1.0	-50.19	314.43	2.91	-47.28
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004762010	0	42	-1.0	-47.36	329.03	4.30	-43.06
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1CC	REAL250004762011	0	43	-1.0	-48.94	333.76	2.65	-46.29
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004762012	0	41	-1.0	-45.12	320.66	3.71	-41.41
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004762013	0	40	-1.0	-49.64	317.05	1.72	-47.92
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004762014	0	33	-1.0	-46.83	283.98	2.16	-44.67
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004762015	0	42	-1.0	-53.29	329.81	4.44	-48.85
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004762016	0	41	-1.0	-55.86	328.99	3.52	-52.34
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004762017	0	40	-1.0	-50.49	317.57	4.12	-46.37
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004762018	0	43	-1.0	-51.54	329.44	2.10	-49.44
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004762019	0	41	-1.0	-57.71	329.69	3.44	-54.27
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC(CC)CC)C=N1	REAL250004762020	0	40	-1.0	-52.02	333.86	3.26	-48.76
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004762021	0	38	-1.0	-62.38	318.46	1.36	-61.02
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004762022	0	37	-1.0	-40.75	303.79	1.36	-39.39
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004762023	0	39	-1.0	-50.21	322.03	0.14	-50.07
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004762024	0	41	-1.0	-51.11	324.40	2.67	-48.44
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004762025	0	45	-1.0	-49.03	350.62	5.22	-43.81
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004762026	0	43	-1.0	-55.98	337.52	2.84	-53.14
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004762027	0	43	-1.0	-50.38	322.05	4.72	-45.66
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004762028	0	41	-1.0	-51.69	318.01	2.67	-49.02
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004762029	0	39	-1.0	-52.29	327.24	3.56	-48.73
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004762030	0	40	-1.0	-54.22	330.95	4.47	-49.75
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004762031	0	42	-1.0	-49.61	331.88	4.52	-45.09
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004762032	0	36	-1.0	-53.86	288.66	3.11	-50.75
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004762033	0	44	-1.0	-53.61	333.04	5.34	-48.27
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004762034	0	40	-1.0	-53.06	332.37	5.32	-47.74
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004762035	0	38	-1.0	-48.75	313.64	2.69	-46.06
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004762036	0	40	-1.0	-53.44	323.20	3.29	-50.15
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004762037	0	35	-1.0	-47.75	302.87	2.28	-45.47
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004762038	0	36	-1.0	-51.08	295.99	3.33	-47.75
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004762039	0	38	-1.0	-44.39	302.92	3.03	-41.36
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004762040	0	38	-1.0	-52.80	303.56	2.89	-49.91
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004762041	0	39	-1.0	-52.24	316.85	3.98	-48.26
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004762042	0	42	-1.0	-48.73	334.95	4.52	-44.21
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004762043	0	34	-1.0	-44.77	289.01	2.95	-41.82
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004762044	0	42	-1.0	-49.85	335.29	2.00	-47.85
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004762045	0	37	-1.0	-51.24	313.02	3.00	-48.24
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004762046	0	34	-1.0	-57.82	285.92	2.73	-55.09
C=C(C)CCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004762047	0	39	-1.0	-49.04	318.37	3.82	-45.22
CCC(CC)CS(=O)(=O)[N-]C(=O)C(CC)C(C)C	REAL250004762048	0	44	-1.0	-47.72	327.91	4.87	-42.85
CCC(CC)CS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004762049	0	37	-1.0	-51.18	318.98	2.61	-48.57
CCC(CC)CS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004762050	0	42	-1.0	-51.20	329.54	4.31	-46.89
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004762051	0	38	-1.0	-47.96	318.81	3.01	-44.95
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004762052	0	41	-1.0	-51.81	321.32	2.65	-49.16
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004762053	0	40	-1.0	-47.59	318.58	1.79	-45.80
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004762054	0	37	-1.0	-53.32	307.32	4.17	-49.15
CCC1=C(C(=O)[N-]S(=O)(=O)CC(CC)CC)OC=N1	REAL250004762055	0	38	-1.0	-51.10	316.64	0.14	-50.96
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004762056	0	35	-1.0	-54.95	297.88	1.71	-53.24
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004762057	0	45	-1.0	-51.96	344.79	4.54	-47.42
CCC(CC)CS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004762058	0	42	-1.0	-48.86	342.12	4.11	-44.75
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004762059	0	36	-1.0	-46.19	290.29	3.11	-43.08
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004762060	0	41	-1.0	-51.53	338.43	3.67	-47.86
CCC(CC)CS(=O)(=O)[N-]C(=O)C(F)CC	REAL250004762061	0	35	-1.0	-47.67	289.86	2.69	-44.98
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004762062	0	42	-1.0	-50.76	319.88	3.89	-46.87
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004762063	0	40	-1.0	-59.16	322.24	3.36	-55.80
C#CC1(C(=O)[N-]S(=O)(=O)CC(CC)CC)CCCC1	REAL250004762064	0	41	-1.0	-51.79	325.68	4.54	-47.25
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004762065	0	40	-1.0	-62.92	324.29	3.77	-59.15
CCC(CC)CS(=O)(=O)[N-]C(=O)C(CC)CCOC	REAL250004762066	0	45	-1.0	-49.73	347.28	2.82	-46.91
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004762067	0	39	-1.0	-50.07	317.77	2.25	-47.82
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004762068	0	38	-1.0	-51.19	307.08	2.46	-48.73
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004762069	0	40	-1.0	-55.10	320.16	4.96	-50.14
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004762070	0	36	-1.0	-49.81	300.10	-1.34	-51.15
CCC(CC)CS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004762071	0	40	-1.0	-49.84	320.30	0.24	-49.60
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004762072	0	41	-1.0	-47.64	340.05	4.77	-42.87
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004762073	0	33	-1.0	-45.92	279.73	2.71	-43.21
CCC(CC)CS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004762074	0	34	-1.0	-50.61	292.75	0.99	-49.62
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004762075	0	42	-1.0	-48.79	331.30	4.52	-44.27
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004762076	0	41	-1.0	-50.48	336.02	3.48	-47.00
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004762077	0	41	-1.0	-45.70	322.60	3.21	-42.49
CCCC(CC)CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004762078	0	47	-1.0	-49.77	354.12	5.07	-44.70
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004762079	0	37	-1.0	-49.53	313.48	4.14	-45.39
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004762080	0	37	-1.0	-51.45	303.06	3.93	-47.52
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004762081	0	38	-1.0	-49.02	309.20	-0.93	-49.95
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004762082	0	36	-1.0	-52.58	310.38	1.83	-50.75
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004762083	0	39	-1.0	-48.36	319.48	3.85	-44.51
CCC(CC)CS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004762084	0	39	-1.0	-47.83	317.04	4.10	-43.73
CCC(CC)CS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004762085	0	35	-1.0	-48.03	289.88	-1.65	-49.68
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004762086	0	35	-1.0	-48.59	294.86	-1.58	-50.17
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(CC)C1CC1	REAL250004762087	0	45	-1.0	-48.38	342.91	5.08	-43.30
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004762088	0	40	-1.0	-52.71	318.85	4.65	-48.06
CCC(CC)CS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004762089	0	40	-1.0	-47.41	328.31	2.64	-44.77
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004762090	0	38	-1.0	-50.97	319.80	3.54	-47.43
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004762091	0	38	-1.0	-47.30	315.51	-0.09	-47.39
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004762092	0	39	-1.0	-56.41	307.69	3.62	-52.79
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004762093	0	45	-1.0	-52.33	345.79	4.85	-47.48
CCSC(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004762094	0	39	-1.0	-51.73	321.35	3.60	-48.13
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004762095	0	41	-1.0	-53.55	327.43	1.72	-51.83
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004762096	0	45	-1.0	-50.61	341.64	4.75	-45.86
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004762097	0	38	-1.0	-46.28	306.67	3.30	-42.98
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004762098	0	41	-1.0	-49.89	333.07	3.65	-46.24
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004762099	0	40	-1.0	-52.58	334.41	2.68	-49.90
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004762100	0	35	-1.0	-46.47	303.19	2.60	-43.87
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004762101	0	38	-1.0	-52.48	319.67	1.89	-50.59
CCC(CC)CS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004762102	0	39	-1.0	-51.41	324.93	2.28	-49.13
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004762103	0	37	-1.0	-67.05	319.70	2.40	-64.65
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004762104	0	38	-1.0	-63.30	315.30	3.28	-60.02
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004762105	0	37	-1.0	-49.01	315.22	2.89	-46.12
CCC(CC)CS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004762106	0	41	-1.0	-47.89	326.80	3.94	-43.95
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004762107	0	36	-1.0	-47.29	313.75	3.68	-43.61
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004762108	0	45	-1.0	-50.64	346.57	5.09	-45.55
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004762109	0	45	-1.0	-48.90	348.72	5.37	-43.53
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004762110	0	45	0.0	-41.09	332.73	4.25	-36.84
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004762110	1	45	0.0	-53.95	343.54	4.15	-49.80
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004762111	0	45	-1.0	-47.39	344.77	4.72	-42.67
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(CC)OC	REAL250004762112	0	42	-1.0	-50.67	331.00	3.01	-47.66
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004762113	0	41	-1.0	-43.75	323.37	3.16	-40.59
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004762114	0	42	-1.0	-51.26	329.87	4.52	-46.74
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004762115	0	41	-1.0	-57.15	333.08	3.54	-53.61
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004762116	0	41	-1.0	-48.77	323.44	2.18	-46.59
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004762117	0	38	-1.0	-53.36	306.55	1.79	-51.57
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004762118	0	40	-1.0	-49.73	311.51	4.17	-45.56
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004762119	0	38	-1.0	-49.20	308.14	2.89	-46.31
C#CCC1(C(=O)[N-]S(=O)(=O)CC(CC)CC)CCCC1	REAL250004762120	0	44	-1.0	-52.71	342.92	5.76	-46.95
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004762121	0	45	-1.0	-50.67	345.98	4.99	-45.68
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004762122	0	37	-1.0	-47.73	307.14	2.73	-45.00
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004762123	0	39	-1.0	-42.64	319.89	3.23	-39.41
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004762124	0	40	-1.0	-53.06	332.37	5.32	-47.74
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004762125	0	41	-1.0	-53.38	328.33	2.30	-51.08
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004762126	0	39	-1.0	-50.38	310.49	3.67	-46.71
CCSCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004762127	0	36	-1.0	-50.02	302.02	3.07	-46.95
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004762128	0	40	-1.0	-54.03	314.88	3.00	-51.03
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(CC)CC)=C1	REAL250004762129	0	38	-1.0	-56.29	327.31	5.42	-50.87
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004762130	0	41	-1.0	-53.61	317.85	2.27	-51.34
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004762131	0	40	-1.0	-50.65	327.87	4.56	-46.09
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004762132	0	40	-1.0	-45.96	323.39	3.89	-42.07
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004762133	0	43	-1.0	-50.04	330.29	4.82	-45.22
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004762134	0	43	-1.0	-50.60	337.35	4.89	-45.71
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C	REAL250004762135	0	47	-1.0	-49.10	345.82	4.69	-44.41
CCC(CC)CS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004762136	0	40	-1.0	-50.34	311.10	4.43	-45.91
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004762137	0	41	-1.0	-53.62	332.58	2.70	-50.92
CCC=CC=CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004762138	0	40	-1.0	-51.94	332.27	4.64	-47.30
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004762139	0	40	-1.0	-49.52	313.54	4.26	-45.26
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004762140	0	41	-1.0	-50.13	333.50	4.29	-45.84
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004762141	0	36	-1.0	-50.87	301.29	1.36	-49.51
CCC(CC)CS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004762142	0	37	-1.0	-50.66	307.46	1.13	-49.53
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004762143	0	38	-1.0	-50.60	316.80	1.13	-49.47
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004762144	0	37	-1.0	-53.95	307.18	3.95	-50.00
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004762145	0	34	-1.0	-53.29	297.95	1.59	-51.70
CCC(CC)CS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004762146	0	37	-1.0	-52.00	314.73	0.86	-51.14
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004762147	0	43	-1.0	-50.68	334.31	5.11	-45.57
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004762148	0	38	-1.0	-51.80	307.11	2.02	-49.78
C=CC1(C(=O)[N-]S(=O)(=O)CC(CC)CC)CCC1	REAL250004762149	0	40	-1.0	-51.82	312.57	4.32	-47.50
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004762150	0	41	-1.0	-49.95	322.47	2.24	-47.71
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004762151	0	40	-1.0	-52.45	316.12	4.35	-48.10
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004762152	0	39	-1.0	-50.68	327.40	3.59	-47.09
CCC(CC)CS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004762153	0	34	-1.0	-50.38	291.03	2.15	-48.23
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004762154	0	43	-1.0	-49.92	330.78	2.37	-47.55
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004762155	0	36	-1.0	-51.64	290.44	1.72	-49.92
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004762156	0	40	-1.0	-51.32	307.35	4.14	-47.18
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004762157	0	38	-1.0	-57.10	312.46	2.91	-54.19
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004762158	0	43	-1.0	-54.03	334.13	3.28	-50.75
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004762159	0	39	-1.0	-60.95	318.31	2.28	-58.67
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC(CC)CC)C2	REAL250004762160	0	44	-1.0	-50.45	351.56	5.50	-44.95
CCCOCCCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004762161	0	45	-1.0	-50.65	360.94	3.43	-47.22
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004762162	0	41	-1.0	-56.28	329.85	2.72	-53.56
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004762163	0	40	-1.0	-56.00	325.23	4.16	-51.84
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004762164	0	43	-1.0	-50.30	329.23	3.36	-46.94
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004762165	0	40	-1.0	-59.67	319.06	3.82	-55.85
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004762166	0	43	-1.0	-50.36	342.69	5.28	-45.08
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004762167	0	47	-1.0	-50.38	357.97	5.04	-45.34
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004762168	0	33	-1.0	-47.91	281.01	2.68	-45.23
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004762169	0	33	-1.0	-48.57	285.94	2.76	-45.81
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004762170	0	40	-1.0	-53.46	318.37	4.32	-49.14
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004762171	0	36	-1.0	-55.52	300.26	3.10	-52.42
CCC(CC)CS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004762172	0	39	-1.0	-48.12	308.19	3.78	-44.34
CCC(CC)CS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004762173	0	40	-1.0	-47.42	316.55	1.82	-45.60
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004762174	0	38	-1.0	-49.05	306.63	1.62	-47.43
CCC(CC)CS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004762175	0	39	-1.0	-49.75	300.87	3.88	-45.87
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004762176	0	39	-1.0	-49.40	322.43	4.01	-45.39
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004762177	0	40	-1.0	-52.56	314.88	1.72	-50.84
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004762178	0	40	-1.0	-57.16	327.58	5.58	-51.58
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004762179	0	36	-1.0	-55.36	291.48	3.36	-52.00
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004762180	0	36	-1.0	-41.42	306.34	2.28	-39.14
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004762181	0	42	-1.0	-50.26	333.51	3.81	-46.45
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004762182	0	41	-1.0	-52.29	324.07	3.45	-48.84
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004762183	0	43	-1.0	-51.32	327.72	4.59	-46.73
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004762184	0	43	-1.0	-52.78	330.35	5.02	-47.76
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004762185	0	41	-1.0	-49.06	327.93	3.92	-45.14
CCC(CC)CS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004762186	0	35	-1.0	-54.50	297.39	3.69	-50.81
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004762187	0	43	-1.0	-46.20	339.01	0.53	-45.67
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004762188	0	45	0.0	-56.60	347.73	4.28	-52.32
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004762189	0	41	-1.0	-48.98	320.77	3.56	-45.42
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004762190	0	41	-1.0	-46.21	335.54	4.51	-41.70
C#CCOCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004762191	0	35	-1.0	-53.44	297.85	2.50	-50.94
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004762192	0	35	-1.0	-51.77	290.88	3.65	-48.12
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004762193	0	34	-1.0	-47.52	282.39	-1.81	-49.33
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004762194	0	33	-1.0	-49.27	299.85	2.75	-46.52
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004762195	0	41	-1.0	-53.11	320.00	4.76	-48.35
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004762196	0	40	-1.0	-52.02	324.43	4.55	-47.47
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004762197	0	40	-1.0	-61.99	328.40	4.23	-57.76
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004762198	0	35	-1.0	-50.69	294.25	-0.51	-51.20
CCCCCCOCC(=O)[N-]S(=O)(=O)CCCCC	REAL250004762199	0	45	-1.0	-50.18	373.40	4.77	-45.41
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004762200	0	30	-1.0	-46.95	289.94	2.32	-44.63
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004762201	0	37	-1.0	-54.24	326.46	2.74	-51.50
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004762202	0	36	-1.0	-46.89	324.22	4.12	-42.77
CCCCCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004762203	0	37	-1.0	-48.95	306.05	1.54	-47.41
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004762204	0	33	-1.0	-46.16	303.15	3.93	-42.23
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004762205	0	36	-1.0	-52.75	321.74	4.08	-48.67
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004762206	0	37	-1.0	-52.19	327.32	3.91	-48.28
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004762207	0	34	-1.0	-51.20	311.30	4.20	-47.00
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004762208	0	36	-1.0	-47.65	319.25	4.46	-43.19
CCCCCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004762209	0	42	-1.0	-48.44	332.68	4.64	-43.80
CCCCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1	REAL250004762210	0	40	-1.0	-51.57	343.16	4.86	-46.71
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004762211	0	33	-1.0	-45.03	303.28	3.94	-41.09
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC	REAL250004762212	0	40	-1.0	-52.99	341.15	3.75	-49.24
CCCCCS(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004762213	0	35	-1.0	-55.37	316.72	1.75	-53.62
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004762214	0	36	-1.0	-51.68	321.62	4.22	-47.46
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004762215	0	39	-1.0	-49.29	334.25	5.07	-44.22
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004762216	0	36	-1.0	-49.60	317.15	4.52	-45.08
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(OC)=C1	REAL250004762217	0	40	-1.0	-52.84	339.99	3.84	-49.00
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004762218	0	36	-1.0	-47.33	317.56	0.53	-46.80
CCCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004762219	0	40	-1.0	-50.60	318.85	4.24	-46.36
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004762220	0	33	-1.0	-52.60	302.99	4.28	-48.32
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004762221	0	33	-1.0	-47.33	296.86	3.88	-43.45
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004762222	0	33	-1.0	-47.66	307.18	4.33	-43.33
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004762223	0	32	-1.0	-49.79	285.43	2.04	-47.75
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004762224	0	33	-1.0	-47.55	303.07	3.51	-44.04
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004762225	0	33	-1.0	-50.63	298.55	3.37	-47.26
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004762226	0	33	-1.0	-51.94	303.45	3.53	-48.41
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004762227	0	33	-1.0	-50.73	307.19	4.32	-46.41
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004762228	0	34	-1.0	-51.87	305.41	3.09	-48.78
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004762229	0	37	-1.0	-51.36	319.87	3.12	-48.24
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004762230	0	33	-1.0	-57.31	295.02	3.87	-53.44
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004762231	0	33	-1.0	-53.08	290.46	3.81	-49.27
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004762232	0	39	-1.0	-48.18	334.23	5.20	-42.98
CCCCCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004762233	0	39	-1.0	-49.27	315.00	3.96	-45.31
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004762234	0	42	-1.0	-52.43	350.62	5.73	-46.70
CCCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004762235	0	30	-1.0	-51.87	281.62	2.68	-49.19
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004762236	0	33	-1.0	-51.27	291.20	2.47	-48.80
CCCCCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004762237	0	37	-1.0	-49.69	308.19	3.92	-45.77
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(COC)=C1	REAL250004762238	0	40	-1.0	-55.02	345.53	3.53	-51.49
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004762239	0	34	-1.0	-50.58	311.60	4.18	-46.40
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004762240	0	42	-1.0	-48.32	355.65	5.86	-42.46
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004762241	0	37	-1.0	-55.47	319.94	3.11	-52.36
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1	REAL250004762242	0	40	-1.0	-48.96	342.34	3.69	-45.27
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004762243	0	36	-1.0	-51.12	316.49	2.49	-48.63
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004762244	0	34	-1.0	-46.86	311.27	4.21	-42.65
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004762245	0	36	-1.0	-51.84	306.51	4.43	-47.41
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004762246	0	39	-1.0	-52.26	327.90	5.09	-47.17
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004762247	0	39	-1.0	-54.34	333.27	5.13	-49.21
CCCCCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004762248	0	42	-1.0	-47.73	339.44	4.82	-42.91
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)C=C1	REAL250004762249	0	40	-1.0	-51.27	341.72	4.06	-47.21
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004762250	0	33	-1.0	-51.31	296.87	3.88	-47.43
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004762251	0	36	-1.0	-45.89	319.25	4.46	-41.43
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004762252	0	30	-1.0	-51.05	281.65	2.73	-48.32
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004762253	0	33	-1.0	-50.59	301.41	3.94	-46.65
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(C)=C1	REAL250004762254	0	42	-1.0	-50.27	351.26	5.60	-44.67
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004762255	0	36	-1.0	-51.98	310.41	1.95	-50.03
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=NN1	REAL250004762256	0	39	-1.0	-46.41	336.47	2.21	-44.20
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004762257	0	35	-1.0	-56.06	307.90	2.52	-53.54
CCCCCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004762258	0	35	-1.0	-65.51	314.17	2.65	-62.86
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1	REAL250004762259	0	39	-1.0	-52.76	333.34	5.25	-47.51
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004762260	0	39	-1.0	-52.00	327.88	5.10	-46.90
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004762261	0	36	-1.0	-52.03	318.26	4.43	-47.60
CCCCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C	REAL250004762262	0	40	-1.0	-51.86	341.83	4.90	-46.96
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004762263	0	36	-1.0	-53.87	311.87	4.47	-49.40
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004762264	0	39	-1.0	-54.46	328.83	5.01	-49.45
CCCCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1	REAL250004762265	0	40	-1.0	-52.58	339.62	4.75	-47.83
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=C1	REAL250004762266	0	40	-1.0	-51.07	342.35	3.69	-47.38
CCCCCS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004762267	0	45	-1.0	-47.74	355.02	5.37	-42.37
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004762268	0	35	-1.0	-49.90	315.56	2.16	-47.74
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004762269	0	33	-1.0	-51.49	294.87	1.50	-49.99
CCCCCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004762270	0	37	-1.0	-48.64	306.84	3.84	-44.80
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004762271	0	36	-1.0	-51.69	313.11	3.30	-48.39
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004762272	0	40	-1.0	-51.78	340.31	5.43	-46.35
CCCCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C)=C1	REAL250004762273	0	40	-1.0	-52.02	343.16	4.86	-47.16
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004762274	0	30	-1.0	-46.41	298.66	3.36	-43.05
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004762275	0	40	-1.0	-51.47	344.17	5.57	-45.90
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004762276	0	39	-1.0	-49.23	329.60	4.88	-44.35
CCCCCS(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004762277	0	36	-1.0	-58.21	317.01	3.02	-55.19
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004762278	0	40	-1.0	-54.59	336.02	5.72	-48.87
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)C=C1	REAL250004762279	0	40	-1.0	-52.94	345.52	3.54	-49.40
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004762280	0	37	-1.0	-54.06	324.95	0.60	-53.46
CCCCCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004762281	0	31	-1.0	-50.85	296.70	2.47	-48.38
CCCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004762282	0	36	-1.0	-53.16	319.94	4.09	-49.07
CCCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004762283	0	42	-1.0	-47.64	347.68	5.60	-42.04
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004762284	0	34	-1.0	-53.70	294.54	3.66	-50.04
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004762285	0	40	-1.0	-51.35	344.17	5.58	-45.77
CCCCCS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004762286	0	34	-1.0	-44.13	302.33	-1.50	-45.63
CCCCCS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004762287	0	33	-1.0	-49.90	294.44	2.42	-47.48
CCCCCS(=O)(=O)[N-]C(=O)CCSCC	REAL250004762288	0	36	-1.0	-45.53	319.03	3.53	-42.00
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)O1	REAL250004762289	0	36	-1.0	-52.65	316.28	3.32	-49.33
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004762290	0	37	-1.0	-63.69	324.97	0.60	-63.09
CCCCCS(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004762291	0	40	-1.0	-48.74	331.54	1.95	-46.79
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004762292	0	36	-1.0	-46.56	315.27	2.58	-43.98
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1COC	REAL250004762293	0	40	-1.0	-51.21	338.34	3.67	-47.54
CCCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)N=C1	REAL250004762294	0	39	-1.0	-52.47	332.74	2.68	-49.79
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=NN1	REAL250004762295	0	36	-1.0	-46.74	314.98	1.44	-45.30
CCCCCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004762296	0	40	-1.0	-49.66	330.74	2.50	-47.16
CCCCCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004762297	0	35	-1.0	-49.70	297.95	0.68	-49.02
CCCCCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004762298	0	35	-1.0	-45.78	306.94	3.09	-42.69
CCCCCS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004762299	0	43	-1.0	-51.04	349.30	4.29	-46.75
CCCCCS(=O)(=O)[N-]C(=O)CCCOC	REAL250004762300	0	36	-1.0	-49.33	308.00	1.25	-48.08
CCCCCS(=O)(=O)[N-]C(=O)C(C)OCC	REAL250004762301	0	36	-1.0	-51.18	307.62	2.33	-48.85
CCCCCS(=O)(=O)[N-]C(=O)CCCOCC	REAL250004762302	0	39	-1.0	-49.31	329.85	2.21	-47.10
CCCCCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004762303	0	39	-1.0	-46.02	328.63	2.19	-43.83
CCCCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004762304	0	37	-1.0	-53.89	323.07	1.40	-52.49
CCCCCS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004762305	0	34	-1.0	-57.62	295.80	2.26	-55.36
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004762306	0	33	-1.0	-42.15	307.40	3.04	-39.11
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004762307	0	37	-1.0	-48.74	325.41	2.55	-46.19
CCCCCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004762308	0	37	-1.0	-50.94	319.08	3.21	-47.73
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004762309	0	36	-1.0	-53.31	311.86	4.48	-48.83
CCCCCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004762310	0	39	-1.0	-48.40	316.03	4.00	-44.40
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC	REAL250004762311	0	40	-1.0	-59.07	339.64	5.13	-53.94
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004762312	0	39	-1.0	-52.53	323.34	4.97	-47.56
CCCCCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004762313	0	33	-1.0	-47.15	302.82	3.34	-43.81
CCCCCS(=O)(=O)[N-]C(=O)C(CC)CCCC	REAL250004762314	0	44	-1.0	-47.65	350.34	5.52	-42.13
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004762315	0	37	-1.0	-57.78	332.68	4.97	-52.81
CCCCCS(=O)(=O)[N-]C(=O)C(CC)C1=CC=CC=C1	REAL250004762316	0	42	-1.0	-49.98	349.32	5.58	-44.40
CCCCCCC(=O)[N-]S(=O)(=O)CCCCC	REAL250004762317	0	41	-1.0	-47.41	338.82	4.52	-42.89
CCCCCS(=O)(=O)[N-]C(=O)CCNC(=O)OCC	REAL250004762318	0	40	-1.0	-50.44	346.32	0.06	-50.38
CCCCCS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004762319	0	36	-1.0	-55.09	313.62	-0.27	-55.36
CCCCCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004762320	0	37	-1.0	-53.72	308.93	2.42	-51.30
CCCCCS(=O)(=O)[N-]C(=O)CSCCOC	REAL250004762321	0	37	-1.0	-47.37	331.03	1.81	-45.56
CCCCCS(=O)(=O)[N-]C(=O)C1CC1OCC	REAL250004762322	0	37	-1.0	-47.48	318.92	2.09	-45.39
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004762323	0	34	-1.0	-43.99	296.85	2.41	-41.58
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1CC	REAL250004762324	0	37	-1.0	-43.78	315.65	3.09	-40.69
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C(C)C	REAL250004762325	0	40	-1.0	-45.62	339.80	3.65	-41.97
CCCCCS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004762326	0	36	-1.0	-46.22	312.04	-0.06	-46.28
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004762327	0	33	-1.0	-52.76	294.79	2.54	-50.22
CCCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004762328	0	40	-1.0	-50.57	333.96	6.22	-44.35
C=CCSCC(=O)[N-]S(=O)(=O)CCCCC	REAL250004762329	0	34	-1.0	-48.92	310.16	3.29	-45.63
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004762330	0	33	-1.0	-52.36	290.77	2.36	-50.00
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004762331	0	39	-1.0	-54.42	338.20	3.96	-50.46
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004762332	0	37	-1.0	-54.25	314.69	4.16	-50.09
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)O1	REAL250004762333	0	37	-1.0	-53.17	328.45	1.60	-51.57
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004762334	0	36	-1.0	-48.45	312.90	4.50	-43.95
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004762335	0	38	-1.0	-52.01	326.35	3.66	-48.35
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004762336	0	37	-1.0	-47.02	323.45	2.20	-44.82
CCCCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004762337	0	47	-1.0	-47.60	358.77	4.92	-42.68
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004762338	0	40	-1.0	-58.50	334.85	4.27	-54.23
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004762339	0	36	-1.0	-47.78	314.99	3.31	-44.47
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004762340	0	36	-1.0	-47.20	324.46	4.29	-42.91
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004762341	0	35	-1.0	-47.01	311.62	2.57	-44.44
CCCCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004762342	0	40	-1.0	-52.11	347.31	4.67	-47.44
CCCCCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004762343	0	40	-1.0	-51.17	332.35	3.68	-47.49
CCCCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)CC	REAL250004762344	0	39	-1.0	-45.95	332.35	0.75	-45.20
CCCCCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004762345	0	36	-1.0	-47.24	315.23	2.38	-44.86
CCCCCS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004762346	0	36	-1.0	-56.70	309.09	1.43	-55.27
CCCCCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004762347	0	36	-1.0	-49.28	315.63	3.36	-45.92
CCCCCS(=O)(=O)[N-]C(=O)CSCCCC	REAL250004762348	0	39	-1.0	-48.50	340.35	4.31	-44.19
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004762349	0	33	-1.0	-52.19	301.42	3.93	-48.26
CCCCCS(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004762350	0	36	-1.0	-52.73	321.59	1.13	-51.60
CCCCCS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004762351	0	41	-1.0	-55.39	349.55	-1.49	-56.88
CCCCCS(=O)(=O)[N-]C(=O)CCSC	REAL250004762352	0	33	-1.0	-45.49	297.56	2.65	-42.84
CCCCCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004762353	0	39	-1.0	-49.67	332.22	3.84	-45.83
CCCCCS(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004762354	0	38	-1.0	-48.43	329.97	3.16	-45.27
CCCCCS(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004762355	0	42	-1.0	-45.29	350.23	1.14	-44.15
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1CC	REAL250004762356	0	38	-1.0	-47.77	333.05	3.32	-44.45
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004762357	0	36	-1.0	-70.13	317.10	2.59	-67.54
CCCCCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004762357	1	36	-1.0	-56.12	314.88	2.58	-53.54
CCCCCS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004762358	0	30	-1.0	-44.40	296.35	3.21	-41.19
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)S1	REAL250004762359	0	36	-1.0	-51.68	324.96	4.32	-47.36
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1OC	REAL250004762360	0	40	-1.0	-58.83	339.18	4.87	-53.96
CCCCCCCCC(=O)[N-]S(=O)(=O)CCCCC	REAL250004762361	0	47	-1.0	-47.57	381.82	6.08	-41.49
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004762362	0	37	-1.0	-58.47	317.79	4.21	-54.26
CCCCCCCC(=O)[N-]S(=O)(=O)CCCCC	REAL250004762363	0	44	-1.0	-47.28	360.32	5.30	-41.98
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004762364	0	42	-1.0	-50.67	345.45	5.30	-45.37
CCCCCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CC=C1	REAL250004762365	0	40	-1.0	-52.65	345.18	4.43	-48.22
CCCCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004762366	0	42	-1.0	-49.11	355.73	5.98	-43.13
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004762367	0	39	-1.0	-46.86	333.81	1.98	-44.88
CCCCCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004762368	0	36	-1.0	-61.12	319.19	4.13	-56.99
CCCCCS(=O)(=O)[N-]C(=O)CSCCC	REAL250004762369	0	36	-1.0	-48.70	318.85	3.53	-45.17
CCCCCS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004762370	0	37	-1.0	-49.71	310.42	4.11	-45.60
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=C1	REAL250004762371	0	36	-1.0	-50.20	317.82	0.52	-49.68
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004762372	0	32	-1.0	-46.59	302.50	2.46	-44.13
CCCCCS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004762373	0	35	-1.0	-62.39	313.99	-1.69	-64.08
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004762374	0	36	-1.0	-58.06	315.82	3.06	-55.00
CCCCCS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004762375	0	41	-1.0	-50.12	333.83	5.27	-44.85
CCCCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004762376	0	40	-1.0	-49.59	342.79	5.66	-43.93
CCCCCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004762377	0	37	-1.0	-51.56	308.26	3.99	-47.57
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004762378	0	36	-1.0	-48.76	311.34	2.55	-46.21
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC)=C1	REAL250004762379	0	40	-1.0	-55.33	341.80	4.03	-51.30
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004762380	0	39	-1.0	-49.92	337.05	2.98	-46.94
CCCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004762381	0	29	-1.0	-49.88	290.55	1.29	-48.59
CCCCCS(=O)(=O)[N-]C(=O)C(C)SCCCC	REAL250004762382	0	42	-1.0	-49.68	358.80	4.88	-44.80
CCCCCS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004762383	0	35	-1.0	-48.22	319.03	2.31	-45.91
CCCCCS(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004762384	0	42	-1.0	-48.37	357.92	4.82	-43.55
CCCCCS(=O)(=O)[N-]C(=O)C(CC)OCC	REAL250004762385	0	39	-1.0	-50.16	328.65	3.19	-46.97
CCCCCS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004762386	0	42	-1.0	-51.45	349.23	3.81	-47.64
CCCCCS(=O)(=O)[N-]C(=O)C=C(C)CCC	REAL250004762387	0	39	-1.0	-49.12	325.49	4.21	-44.91
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004762388	0	36	-1.0	-48.59	324.95	4.30	-44.29
CCCCCS(=O)(=O)[N-]C(=O)C1=C(CC)C=CS1	REAL250004762389	0	36	-1.0	-50.92	319.03	4.09	-46.83
CCCCCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004762390	0	32	-1.0	-62.95	294.36	-1.49	-64.44
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004762391	0	40	-1.0	-55.13	332.95	5.67	-49.46
CCCCCS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004762392	0	40	-1.0	-51.58	339.06	3.94	-47.64
CCCCCS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004762393	0	39	-1.0	-47.39	320.72	4.19	-43.20
CCCCCS(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004762394	0	45	-1.0	-48.67	349.66	5.11	-43.56
CCCCCS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004762395	0	36	-1.0	-50.77	307.67	2.37	-48.40
CCCCCS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004762396	0	43	-1.0	-47.18	351.26	5.64	-41.54
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)S1	REAL250004762397	0	35	-1.0	-50.06	320.04	2.33	-47.73
C=CCCOCC(=O)[N-]S(=O)(=O)CCCCC	REAL250004762398	0	37	-1.0	-50.01	321.71	2.99	-47.02
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004762399	0	36	-1.0	-65.93	314.66	1.65	-64.28
CCCCCS(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004762400	0	40	-1.0	-47.80	341.98	0.71	-47.09
CCCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004762401	0	34	-1.0	-44.59	293.37	-1.02	-45.61
CCCCCS(=O)(=O)[N-]C(=O)COCCC	REAL250004762402	0	36	-1.0	-50.32	308.90	2.43	-47.89
CCCCCS(=O)(=O)[N-]C(=O)C(C)OCCCC	REAL250004762403	0	42	-1.0	-50.97	350.62	3.90	-47.07
CCCCCS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004762404	0	42	-1.0	-50.10	347.97	3.72	-46.38
CCCCCS(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004762405	0	45	-1.0	-51.04	368.19	4.43	-46.61
CCCCCS(=O)(=O)[N-]C(=O)CCCCOC	REAL250004762406	0	39	-1.0	-47.05	329.50	2.03	-45.02
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CCCCC	REAL250004762407	0	40	-1.0	-50.99	341.94	3.69	-47.30
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004762408	0	40	-1.0	-52.49	338.45	3.32	-49.17
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004762409	0	38	-1.0	-51.94	326.45	3.11	-48.83
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004762410	0	32	-1.0	-50.39	298.55	1.58	-48.81
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004762411	0	33	-1.0	-53.87	309.19	2.09	-51.78
CCCCCS(=O)(=O)[N-]C(=O)C(CC)OC	REAL250004762412	0	36	-1.0	-49.40	306.83	2.24	-47.16
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004762413	0	33	-1.0	-47.79	289.39	1.97	-45.82
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004762414	0	36	-1.0	-46.88	322.36	-1.13	-48.01
CCCCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004762415	0	33	-1.0	-45.53	298.44	3.49	-42.04
CCCCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004762416	0	36	-1.0	-50.98	315.65	2.18	-48.80
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1CC	REAL250004762417	0	39	-1.0	-49.20	333.14	3.39	-45.81
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004762418	0	39	-1.0	-49.45	334.24	5.06	-44.39
CCCCCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004762419	0	42	-1.0	-49.04	325.79	4.37	-44.67
CCCCCS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004762420	0	36	-1.0	-49.43	305.64	1.95	-47.48
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004762421	0	37	-1.0	-45.45	333.70	4.79	-40.66
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004762422	0	33	-1.0	-56.23	301.31	3.93	-52.30
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004762423	0	40	-1.0	-47.93	319.85	1.92	-46.01
CCCCCS(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004762424	0	45	-1.0	-48.49	346.48	5.02	-43.47
CCCCCS(=O)(=O)[N-]C(=O)CC(C)CCC	REAL250004762425	0	41	-1.0	-47.15	330.78	4.16	-42.99
CCCCCS(=O)(=O)[N-]C(=O)C(SCC)C(C)C	REAL250004762426	0	42	-1.0	-50.25	349.91	4.79	-45.46
CCCCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004762427	0	44	-1.0	-47.32	347.93	4.67	-42.65
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004762428	0	36	-1.0	-57.33	316.42	4.53	-52.80
CCCCCS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004762429	0	40	-1.0	-54.90	338.91	2.47	-52.43
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004762430	0	42	-1.0	-49.90	351.02	5.55	-44.35
CCCCCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004762431	0	37	-1.0	-46.83	306.01	1.57	-45.26
CCCCCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004762432	0	29	-1.0	-54.39	276.17	0.62	-53.77
CCCCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004762433	0	43	-1.0	-49.70	337.68	4.95	-44.75
CCCCCS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004762434	0	39	-1.0	-54.79	336.73	3.17	-51.62
CCCCCS(=O)(=O)[N-]C(=O)C(C)OCCOCC	REAL250004762435	0	43	-1.0	-53.60	363.10	2.55	-51.05
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004762436	0	32	-1.0	-52.82	287.28	-0.95	-53.77
CCCCCS(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004762437	0	34	-1.0	-59.27	309.85	2.94	-56.33
CCCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004762438	0	42	-1.0	-50.06	351.18	5.58	-44.48
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004762439	0	39	-1.0	-50.26	315.22	3.80	-46.46
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004762440	0	36	-1.0	-68.51	313.42	2.94	-65.57
CCCCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004762441	0	40	-1.0	-50.17	335.15	5.46	-44.71
CCCCCS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004762442	0	37	-1.0	-50.62	324.46	-0.87	-51.49
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004762443	0	42	-1.0	-48.36	349.61	5.67	-42.69
CCCCCS(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004762444	0	40	-1.0	-48.16	345.96	-0.07	-48.23
CCCCCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004762445	0	40	-1.0	-48.85	328.72	4.62	-44.23
CCCCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004762446	0	44	-1.0	-47.92	351.05	4.64	-43.28
CCCCCS(=O)(=O)[N-]C(=O)CC(CC)C(C)C	REAL250004762447	0	44	-1.0	-47.62	336.27	4.26	-43.36
CCCCCS(=O)(=O)[N-]C(=O)C(C)COC	REAL250004762448	0	36	-1.0	-45.90	306.21	1.17	-44.73
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004762449	0	36	-1.0	-47.89	317.15	4.51	-43.38
CCCCCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004762450	0	41	-1.0	-55.77	344.48	2.10	-53.67
CCCCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004762451	0	36	-1.0	-55.97	318.57	4.05	-51.92
CCCCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004762452	0	38	-1.0	-49.24	324.66	3.36	-45.88
CCCCCS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004762453	0	41	-1.0	-50.40	340.88	2.92	-47.48
CCCCCS(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004762454	0	38	-1.0	-61.84	337.96	-0.27	-62.11
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004762455	0	36	-1.0	-52.78	313.00	2.08	-50.70
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004762456	0	34	-1.0	-50.27	316.25	2.89	-47.38
CCCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004762457	0	42	-1.0	-48.62	350.61	5.66	-42.96
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004762458	0	36	-1.0	-51.44	316.39	2.38	-49.06
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004762459	0	35	-1.0	-45.01	312.47	-1.51	-46.52
CCCCCS(=O)(=O)[N-]C(=O)COCCCC	REAL250004762460	0	39	-1.0	-50.20	330.40	3.21	-46.99
CCCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004762461	0	35	-1.0	-45.56	311.46	5.10	-40.46
CCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)NC)CCC1	REAL250004762462	0	40	-1.0	-48.39	333.45	1.39	-47.00
CCCCCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004762463	0	40	-1.0	-47.01	323.74	2.25	-44.76
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004762464	0	35	-1.0	-49.73	318.54	2.22	-47.51
CCCCCS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004762465	0	36	-1.0	-45.94	315.97	3.21	-42.73
CCCCCS(=O)(=O)[N-]C(=O)CCCC(=O)NCC	REAL250004762466	0	42	-1.0	-58.45	355.42	1.35	-57.10
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1C	REAL250004762467	0	40	-1.0	-50.46	335.89	3.74	-46.72
CCCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004762468	0	37	-1.0	-50.63	317.90	4.95	-45.68
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004762469	0	42	-1.0	-49.61	335.84	4.56	-45.05
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004762470	0	38	-1.0	-54.04	327.19	0.41	-53.63
CCCCCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004762471	0	41	-1.0	-51.71	340.50	1.90	-49.81
CCCCCS(=O)(=O)[N-]C(=O)CC(CC)CCCC	REAL250004762472	0	47	-1.0	-48.44	370.31	5.55	-42.89
CCCCCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004762473	0	37	-1.0	-46.35	314.39	3.69	-42.66
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004762474	0	39	-1.0	-58.61	334.32	2.83	-55.78
CCCCCS(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004762475	0	45	-1.0	-48.47	346.48	5.03	-43.44
CCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004762476	0	41	-1.0	-46.60	319.28	3.55	-43.05
CCCCCS(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004762477	0	45	-1.0	-49.18	355.35	5.29	-43.89
CCCCCS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004762478	0	43	-1.0	-49.07	348.84	3.32	-45.75
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1CC	REAL250004762479	0	40	-1.0	-44.91	337.47	3.04	-41.87
CCCCCS(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004762480	0	43	-1.0	-52.28	353.05	4.39	-47.89
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004762481	0	36	-1.0	-52.15	299.27	1.82	-50.33
CCCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004762482	0	38	-1.0	-45.98	306.24	1.70	-44.28
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004762483	0	35	-1.0	-53.73	305.49	0.46	-53.27
CCCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004762484	0	36	-1.0	-48.33	321.76	4.12	-44.21
CCCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004762485	0	41	-1.0	-48.00	329.56	3.86	-44.14
CCCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004762486	0	42	-1.0	-50.07	351.18	5.58	-44.49
CCCCCS(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004762487	0	36	-1.0	-48.04	320.83	3.94	-44.10
CCCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=N1	REAL250004762488	0	35	-1.0	-53.38	307.19	-0.21	-53.59
CCCCCS(=O)(=O)[N-]C(=O)CCSCCCC	REAL250004762489	0	42	-1.0	-45.19	362.02	5.11	-40.08
CCCCCS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004762490	0	43	-1.0	-49.88	349.94	5.31	-44.57
CCCCCS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004762491	0	39	-1.0	-46.72	340.56	4.19	-42.53
CCCCCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004762492	0	37	-1.0	-47.68	307.04	1.44	-46.24
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004762493	0	42	-1.0	-49.50	329.32	4.37	-45.13
CCCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004762494	0	36	-1.0	-59.11	317.34	3.47	-55.64
CCCCCS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004762495	0	45	-1.0	-49.99	336.36	4.83	-45.16
CCCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004762496	0	36	-1.0	-51.32	313.68	3.60	-47.72
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004762497	0	36	-1.0	-49.45	318.27	4.54	-44.91
CCCCCS(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004762498	0	43	-1.0	-49.68	352.20	3.24	-46.44
CCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC	REAL250004762499	0	41	-1.0	-46.01	320.24	3.69	-42.32
CCCCCCC(C)C(=O)[N-]S(=O)(=O)CCCCC	REAL250004762500	0	47	-1.0	-48.24	377.47	5.82	-42.42
CCCCCS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004762501	0	43	-1.0	-48.47	346.16	2.98	-45.49
CCCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004762502	0	39	-1.0	-52.73	335.60	4.41	-48.32
CCCCCS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004762503	0	45	-1.0	-47.82	360.93	5.59	-42.23
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004762504	0	40	-1.0	-59.64	344.61	3.45	-56.19
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004762505	0	35	-1.0	-49.00	301.67	2.66	-46.34
CCCCCC(C)CC(=O)[N-]S(=O)(=O)CCCCC	REAL250004762506	0	47	-1.0	-46.93	373.78	5.72	-41.21
CCCCCS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004762507	0	42	-1.0	-49.38	334.72	4.56	-44.82
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004762508	0	36	-1.0	-57.01	316.41	4.54	-52.47
CCCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004762509	0	33	-1.0	-50.89	298.51	3.31	-47.58
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004762510	0	31	-1.0	-44.86	303.26	3.32	-41.54
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004762511	0	36	-1.0	-53.24	312.68	3.18	-50.06
CCCCCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004762512	0	39	-1.0	-47.95	322.55	4.26	-43.69
C=CCOCCCC(=O)[N-]S(=O)(=O)CCCCC	REAL250004762513	0	40	-1.0	-49.43	342.76	2.79	-46.64
CCCCCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004762514	0	32	-1.0	-42.40	292.46	2.57	-39.83
CCCCCS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004762515	0	45	-1.0	-48.28	344.40	5.02	-43.26
CCCCCS(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004762516	0	39	-1.0	-52.92	334.60	2.73	-50.19
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)CCCCC	REAL250004762517	0	47	-1.0	-49.53	371.98	5.43	-44.10
CCCCCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004762518	0	36	-1.0	-48.71	314.97	3.15	-45.56
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004762519	0	44	-1.0	-47.98	341.47	4.41	-43.57
CCCCCS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004762520	0	43	-1.0	-47.35	346.08	2.99	-44.36
CCCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004762521	0	35	-1.0	-54.65	302.33	2.53	-52.12
CCCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC1	REAL250004762522	0	39	-1.0	-51.09	316.57	3.71	-47.38
CCCCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004762523	0	42	-1.0	-49.45	335.04	5.00	-44.45
CCCCCS(=O)(=O)[N-]C(=O)CCOCC	REAL250004762524	0	36	-1.0	-45.69	308.35	1.45	-44.24
CCCCCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004762525	0	40	-1.0	-47.28	329.52	2.22	-45.06
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004762526	0	31	-1.0	-48.69	302.58	3.13	-45.56
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004762527	0	34	-1.0	-51.09	312.14	2.07	-49.02
CCCCCS(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004762528	0	47	-1.0	-47.40	377.89	5.80	-41.60
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004762529	0	39	-1.0	-48.17	336.90	4.13	-44.04
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004762530	0	36	-1.0	-52.88	318.49	0.43	-52.45
CCCCCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004762531	0	38	-1.0	-53.75	322.86	1.08	-52.67
CCCCCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004762532	0	40	-1.0	-51.28	328.63	4.62	-46.66
CCCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004762533	0	33	-1.0	-43.50	292.80	2.86	-40.64
CCCCCS(=O)(=O)[N-]C(=O)C1(CCC)CC1	REAL250004762534	0	39	-1.0	-51.36	327.22	4.15	-47.21
CCCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)CC	REAL250004762535	0	44	-1.0	-50.95	339.35	4.05	-46.90
CCCCCS(=O)(=O)[N-]C(=O)C1(CCOC)CCC1	REAL250004762536	0	43	-1.0	-50.54	349.62	2.80	-47.74
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004762537	0	34	-1.0	-57.54	299.63	3.34	-54.20
CCCCCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004762538	0	40	-1.0	-51.88	326.96	3.26	-48.62
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004762539	0	37	-1.0	-51.22	307.54	1.57	-49.65
CCCCCS(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004762540	0	37	-1.0	-49.77	308.03	1.32	-48.45
CCCCCS(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004762541	0	39	-1.0	-48.45	323.99	1.85	-46.60
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004762542	0	39	-1.0	-48.79	331.11	3.58	-45.21
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004762543	0	35	-1.0	-48.68	307.67	2.61	-46.07
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004762544	0	45	-1.0	-49.37	348.97	4.84	-44.53
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC	REAL250004762545	0	39	-1.0	-51.35	325.03	5.13	-46.22
CCCCCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004762546	0	37	-1.0	-48.22	311.91	-0.04	-48.26
CCCCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004762547	0	37	-1.0	-44.74	325.81	0.79	-43.95
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004762548	0	35	-1.0	-49.26	301.71	2.62	-46.64
CCCCCS(=O)(=O)[N-]C(=O)C1CC1(C)CC	REAL250004762549	0	39	-1.0	-49.27	317.00	3.99	-45.28
CCCCCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004762550	0	37	-1.0	-50.34	310.66	4.12	-46.22
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004762551	0	41	-1.0	-56.24	346.41	3.75	-52.49
CCCCCS(=O)(=O)[N-]C(=O)CC(CC)CC	REAL250004762552	0	41	-1.0	-47.99	323.41	3.92	-44.07
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004762553	0	32	-1.0	-45.60	291.85	2.09	-43.51
CCCCCS(=O)(=O)[N-]C(=O)C1(CCC)CCC1	REAL250004762554	0	42	-1.0	-51.59	337.44	4.50	-47.09
CCCCCS(=O)(=O)[N-]C(=O)C=C(CC)CC	REAL250004762555	0	39	-1.0	-48.98	322.59	4.14	-44.84
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004762556	0	35	-1.0	-50.27	306.88	2.66	-47.61
CCCCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004762557	0	42	-1.0	-48.11	336.15	4.64	-43.47
CCCCCS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004762558	0	40	-1.0	-50.80	328.14	4.61	-46.19
CCCCCS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004762559	0	39	-1.0	-51.37	318.68	3.77	-47.60
CCCCCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004762560	0	34	-1.0	-44.40	297.61	2.99	-41.41
CCCCCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004762561	0	35	-1.0	-51.34	308.23	2.60	-48.74
CCCCCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004762561	1	35	-1.0	-53.38	308.85	2.21	-51.17
CCCCCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004762562	0	40	-1.0	-46.11	332.54	4.32	-41.79
CCCCCS(=O)(=O)[N-]C(=O)CC(OCC)C(C)C	REAL250004762563	0	45	-1.0	-50.27	361.97	4.10	-46.17
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004762564	0	36	-1.0	-53.81	315.90	3.20	-50.61
CCCCCS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004762565	0	38	-1.0	-45.50	324.63	2.72	-42.78
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCCCC	REAL250004762566	0	40	-1.0	-47.52	337.02	4.92	-42.60
CCCCCS(=O)(=O)[N-]C(=O)C=CSC	REAL250004762567	0	31	-1.0	-48.93	288.48	2.32	-46.61
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(CC)O1	REAL250004762568	0	40	-1.0	-53.63	331.07	3.44	-50.19
CCCCCS(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004762569	0	42	-1.0	-49.18	328.49	5.10	-44.08
CCCCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004762570	0	45	-1.0	-50.67	349.16	5.13	-45.54
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004762571	0	36	-1.0	-58.19	315.32	4.50	-53.69
CCCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1CC	REAL250004762572	0	38	-1.0	-54.49	320.30	3.22	-51.27
CCCCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004762573	0	40	-1.0	-47.77	330.99	5.42	-42.35
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1CC	REAL250004762574	0	40	-1.0	-48.66	347.15	3.42	-45.24
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004762575	0	35	-1.0	-55.38	307.74	2.56	-52.82
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004762576	0	36	-1.0	-51.12	315.50	3.35	-47.77
CCCCCS(=O)(=O)[N-]C(=O)C(CCC)C(C)C	REAL250004762577	0	44	-1.0	-47.62	345.52	5.29	-42.33
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004762578	0	40	-1.0	-54.06	335.06	5.15	-48.91
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004762579	0	36	-1.0	-56.44	315.47	1.62	-54.82
CCCCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004762580	0	40	-1.0	-56.96	341.15	2.99	-53.97
CCCCCS(=O)(=O)[N-]C(=O)C(CCC)CCC	REAL250004762581	0	44	-1.0	-48.12	350.90	5.49	-42.63
CCCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004762582	0	45	-1.0	-46.97	340.62	4.82	-42.15
CCCCCS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004762583	0	32	-1.0	-50.54	297.73	3.12	-47.42
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004762584	0	39	-1.0	-46.59	324.85	1.81	-44.78
CCCCCS(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004762585	0	43	-1.0	-47.63	340.24	2.70	-44.93
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004762586	0	33	-1.0	-49.91	293.59	2.53	-47.38
CCCCCS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004762587	0	35	-1.0	-48.60	316.55	3.46	-45.14
CCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)OCC)CC1	REAL250004762588	0	39	-1.0	-48.20	337.76	4.05	-44.15
CCCCCS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004762589	0	36	-1.0	-49.60	313.38	3.19	-46.41
CCCCCS(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004762590	0	40	-1.0	-49.98	339.40	2.45	-47.53
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=N1	REAL250004762591	0	38	-1.0	-52.07	332.89	1.63	-50.44
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004762592	0	36	-1.0	-46.22	312.88	4.50	-41.72
CCCCCS(=O)(=O)[N-]C(=O)C(CC)SC	REAL250004762593	0	36	-1.0	-46.39	315.27	3.14	-43.25
CCCCCS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004762594	0	40	-1.0	-51.97	330.02	3.43	-48.54
CCCCCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004762595	0	37	-1.0	-52.37	307.09	2.68	-49.69
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004762596	0	37	-1.0	-51.95	309.10	3.99	-47.96
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004762597	0	34	-1.0	-47.32	311.52	-1.43	-48.75
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004762598	0	41	-1.0	-49.53	345.55	3.85	-45.68
CCCCCS(=O)(=O)[N-]C(=O)COC(C)CC	REAL250004762599	0	39	-1.0	-51.11	328.44	3.17	-47.94
CCCCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004762600	0	40	-1.0	-53.47	333.90	3.11	-50.36
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004762601	0	35	-1.0	-54.62	315.16	2.10	-52.52
CCCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CS1	REAL250004762602	0	35	-1.0	-48.96	315.10	2.16	-46.80
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004762603	0	38	-1.0	-48.64	330.99	4.21	-44.43
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004762604	0	38	-1.0	-51.22	330.97	4.21	-47.01
CCCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004762605	0	40	-1.0	-51.62	321.35	4.21	-47.41
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004762606	0	39	-1.0	-51.01	335.49	3.66	-47.35
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004762607	0	39	-1.0	-49.79	335.39	4.07	-45.72
CCCCCS(=O)(=O)[N-]C(=O)[C@H](OC)C1=CC=CC=C1	REAL250004762608	0	40	-1.0	-53.15	344.98	4.45	-48.70
CCCCCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004762609	0	37	-1.0	-51.34	315.84	3.70	-47.64
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004762610	0	39	-1.0	-50.00	316.63	3.89	-46.11
CCCCCS(=O)(=O)[N-]C(=O)CCCCC(C)CC	REAL250004762611	0	47	-1.0	-47.33	374.62	5.68	-41.65
CCCCCS(=O)(=O)[N-]C(=O)COCCCOC	REAL250004762612	0	40	-1.0	-51.99	342.57	1.50	-50.49
CCCCCC(CC)C(=O)[N-]S(=O)(=O)CCCCC	REAL250004762613	0	47	-1.0	-48.89	373.42	5.72	-43.17
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004762614	0	32	-1.0	-52.28	303.17	2.34	-49.94
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004762615	0	41	-1.0	-48.01	333.97	3.51	-44.50
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004762616	0	33	-1.0	-51.88	307.63	1.68	-50.20
CCCCCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004762617	0	39	-1.0	-51.33	321.71	2.76	-48.57
CCCCCS(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004762618	0	42	-1.0	-47.59	346.67	2.54	-45.05
CCCCCS(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004762619	0	41	-1.0	-50.05	343.65	4.64	-45.41
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004762620	0	36	-1.0	-56.80	316.61	1.30	-55.50
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004762621	0	41	-1.0	-48.73	340.55	3.52	-45.21
CCCCCS(=O)(=O)[N-]C(=O)CC(CCC)CCC	REAL250004762622	0	47	-1.0	-48.63	366.50	5.40	-43.23
CCCCCS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004762623	0	35	-1.0	-47.86	313.95	3.34	-44.52
CCCCCS(=O)(=O)[N-]C(=O)C=C(CCC)CCC	REAL250004762624	0	45	-1.0	-49.16	365.59	5.69	-43.47
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004762625	0	41	-1.0	-49.34	336.64	3.56	-45.78
CCCCCS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004762626	0	38	-1.0	-47.08	323.70	4.09	-42.99
CCCCCS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004762627	0	39	-1.0	-48.93	335.30	3.95	-44.98
C#CCCCCC(=O)[N-]S(=O)(=O)CCCCC	REAL250004762628	0	37	-1.0	-47.49	323.10	4.26	-43.23
CCCCCS(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004762629	0	37	-1.0	-52.77	313.90	2.62	-50.15
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004762630	0	37	-1.0	-45.08	318.67	2.36	-42.72
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004762631	0	32	-1.0	-49.21	285.55	-1.01	-50.22
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004762632	0	35	-1.0	-50.00	307.55	-0.27	-50.27
CCCCCS(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004762633	0	36	-1.0	-61.85	321.44	2.86	-58.99
CCCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004762634	0	42	-1.0	-49.90	346.93	5.43	-44.47
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1CC	REAL250004762635	0	39	-1.0	-53.05	334.48	2.79	-50.26
CCCCCS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004762636	0	29	-1.0	-41.47	284.65	2.58	-38.89
CCCCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004762637	0	40	-1.0	-58.83	343.72	1.67	-57.16
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004762638	0	38	-1.0	-47.82	329.07	3.41	-44.41
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OCC	REAL250004762639	0	41	-1.0	-55.22	346.77	4.31	-50.91
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004762640	0	45	-1.0	-50.07	348.98	4.83	-45.24
CCCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004762641	0	36	-1.0	-52.78	317.73	5.21	-47.57
CCCCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004762641	1	37	0.0	-65.66	321.16	5.70	-59.96
CCCCCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004762642	0	37	-1.0	-44.87	322.88	-0.60	-45.47
CCCCCS(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004762643	0	40	-1.0	-52.04	325.66	4.77	-47.27
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004762644	0	38	-1.0	-46.85	329.11	3.43	-43.42
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004762645	0	38	-1.0	-50.83	328.41	3.43	-47.40
C#CCOCCC(=O)[N-]S(=O)(=O)CCCCC	REAL250004762646	0	35	-1.0	-46.47	314.14	1.99	-44.48
C=C(C)C(CC(=O)[N-]S(=O)(=O)CCCCC)OCC	REAL250004762647	0	43	-1.0	-50.00	361.08	4.16	-45.84
CCCCCS(=O)(=O)[N-]C(=O)C(C)C(CC)CC	REAL250004762648	0	44	-1.0	-46.79	338.29	4.48	-42.31
CCCCCS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004762649	0	40	-1.0	-49.14	327.23	2.31	-46.83
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004762650	0	39	-1.0	-49.32	317.52	3.92	-45.40
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N(C)N=C1	REAL250004762651	0	40	-1.0	-54.57	344.58	3.18	-51.39
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(CC)O1	REAL250004762652	0	40	-1.0	-51.89	348.80	4.69	-47.20
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004762653	0	33	-1.0	-48.21	297.88	2.42	-45.79
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004762654	0	40	-1.0	-51.72	340.70	3.64	-48.08
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004762655	0	35	-1.0	-56.24	311.87	2.59	-53.65
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004762655	1	35	-1.0	-43.99	310.87	2.79	-41.20
CCCCCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004762656	0	34	-1.0	-46.09	305.35	0.37	-45.72
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004762657	0	31	-1.0	-44.90	280.37	1.83	-43.07
CCCCCS(=O)(=O)[N-]C(=O)C(C)(CC)CC	REAL250004762658	0	41	-1.0	-50.23	323.41	3.58	-46.65
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004762659	0	40	-1.0	-57.07	337.83	2.29	-54.78
CCCCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)N=C1C	REAL250004762660	0	40	-1.0	-52.99	336.20	1.75	-51.24
CCCCCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004762661	0	38	-1.0	-49.20	316.72	2.13	-47.07
CCCCCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004762662	0	35	-1.0	-50.68	297.53	1.60	-49.08
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=C1	REAL250004762663	0	42	-1.0	-48.71	355.73	5.83	-42.88
CCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004762664	0	36	-1.0	-47.88	315.90	3.13	-44.75
CC#CCCCC(=O)[N-]S(=O)(=O)CCCCC	REAL250004762665	0	37	-1.0	-50.12	323.44	4.43	-45.69
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004762666	0	37	-1.0	-46.41	306.30	1.21	-45.20
CCCCCS(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004762667	0	47	-1.0	-48.86	368.22	5.16	-43.70
CCCCCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004762668	0	37	-1.0	-49.25	306.48	3.85	-45.40
CCCCCS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004762669	0	39	-1.0	-47.63	319.32	-0.64	-48.27
CCCCCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004762670	0	47	0.0	-35.54	354.57	4.35	-31.19
CCCCCS(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004762671	0	37	-1.0	-48.64	307.43	1.64	-47.00
CCCCCS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004762672	0	34	-1.0	-54.95	311.35	-1.45	-56.40
CCCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004762673	0	41	-1.0	-55.44	347.93	4.83	-50.61
CCCCCS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004762674	0	33	-1.0	-45.51	291.51	-0.91	-46.42
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004762675	0	36	-1.0	-58.41	317.52	2.98	-55.43
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004762676	0	45	-1.0	-46.24	330.38	5.25	-40.99
CCCCCS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004762677	0	32	-1.0	-44.84	292.55	1.94	-42.90
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(CC)=C1	REAL250004762678	0	39	-1.0	-59.26	335.68	2.69	-56.57
CCCCCS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004762679	0	39	-1.0	-48.08	319.50	-0.90	-48.98
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004762680	0	40	-1.0	-51.91	321.05	2.06	-49.85
C#CCCCCCC(=O)[N-]S(=O)(=O)CCCCC	REAL250004762681	0	40	-1.0	-49.17	344.60	5.04	-44.13
CCCCCS(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004762682	0	45	-1.0	-49.70	349.64	4.92	-44.78
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004762683	0	42	-1.0	-49.53	337.06	4.43	-45.10
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=C1	REAL250004762684	0	39	-1.0	-50.83	337.89	3.14	-47.69
CCCCCS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004762685	0	39	-1.0	-48.94	327.54	2.02	-46.92
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004762686	0	39	-1.0	-50.88	332.44	4.30	-46.58
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004762687	0	39	-1.0	-49.63	329.76	4.91	-44.72
CCCCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004762688	0	39	-1.0	-49.67	329.74	4.92	-44.75
CCCCCS(=O)(=O)[N-]C(=O)C1CCOC(CC)C1	REAL250004762689	0	43	-1.0	-48.97	348.01	3.13	-45.84
CCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)CC	REAL250004762690	0	41	-1.0	-48.20	325.56	3.87	-44.33
CCCCCS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004762691	0	42	-1.0	-49.43	350.13	2.96	-46.47
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004762692	0	37	-1.0	-50.26	317.16	1.77	-48.49
C=CCC1(C(=O)[N-]S(=O)(=O)CCCCC)CCC1	REAL250004762693	0	40	-1.0	-49.42	328.32	4.95	-44.47
CCCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004762694	0	40	-1.0	-49.39	335.17	5.45	-43.94
CCCCCS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004762695	0	40	-1.0	-51.15	326.05	2.38	-48.77
CCCCCS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004762696	0	40	-1.0	-46.24	322.87	2.23	-44.01
CCCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004762697	0	43	-1.0	-57.59	348.54	3.59	-54.00
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004762698	0	38	-1.0	-50.83	328.41	3.43	-47.40
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004762699	0	30	-1.0	-48.08	298.52	3.25	-44.83
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004762700	0	37	-1.0	-48.41	323.40	3.22	-45.19
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004762701	0	42	-1.0	-49.86	328.36	4.25	-45.61
CCCCCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004762702	0	30	-1.0	-48.87	298.65	3.30	-45.57
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004762703	0	43	-1.0	-52.73	340.92	2.76	-49.97
CCCCCS(=O)(=O)[N-]C(=O)CC1=CN(CC)N=C1	REAL250004762704	0	39	-1.0	-51.34	337.19	3.05	-48.29
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004762705	0	39	-1.0	-51.50	335.03	2.89	-48.61
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC	REAL250004762706	0	42	-1.0	-49.66	348.57	5.54	-44.12
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1OC	REAL250004762707	0	40	-1.0	-58.75	339.18	4.87	-53.88
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004762708	0	35	-1.0	-52.59	307.89	2.80	-49.79
CCCCCS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004762709	0	37	-1.0	-48.91	319.65	1.14	-47.77
CCCCCS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004762710	0	33	-1.0	-53.20	295.10	2.54	-50.66
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)CCCCC	REAL250004762711	0	43	-1.0	-51.60	349.54	2.95	-48.65
CCCCCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004762712	0	33	-1.0	-55.52	291.92	0.84	-54.68
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](CC)CC1	REAL250004762713	0	45	-1.0	-49.03	354.06	5.21	-43.82
CCCCCS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004762714	0	42	-1.0	-49.43	331.71	4.42	-45.01
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004762715	0	37	-1.0	-56.45	318.05	-0.19	-56.64
CCCCCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004762716	0	37	-1.0	-45.78	308.19	1.52	-44.26
CCCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004762717	0	35	-1.0	-47.87	299.36	2.73	-45.14
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004762718	0	36	-1.0	-48.30	311.20	2.82	-45.48
CCCCCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004762719	0	40	-1.0	-52.37	321.43	4.61	-47.76
CCCCCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004762720	0	33	-1.0	-49.10	293.58	2.35	-46.75
CCCCCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004762721	0	35	-1.0	-46.72	309.03	1.15	-45.57
CCCCCS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004762722	0	39	-1.0	-50.22	324.91	2.78	-47.44
CCCCCS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004762723	0	37	-1.0	-55.42	314.83	1.37	-54.05
CCCCCS(=O)(=O)[N-]C(=O)C1(OC)CCCCC1	REAL250004762724	0	43	-1.0	-49.12	339.38	3.00	-46.12
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004762725	0	42	-1.0	-50.17	331.52	4.27	-45.90
CCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004762726	0	43	-1.0	-52.99	341.32	3.80	-49.19
CCCCCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004762727	0	35	-1.0	-52.78	312.33	1.64	-51.14
CCCCCS(=O)(=O)[N-]C(=O)CC1CC(OCC)C1	REAL250004762728	0	43	-1.0	-52.07	355.97	3.42	-48.65
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004762729	0	37	-1.0	-44.77	313.24	-0.55	-45.32
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004762730	0	39	-1.0	-46.48	334.50	2.74	-43.74
CCCCCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004762731	0	36	-1.0	-47.86	302.80	3.32	-44.54
CCCCCS(=O)(=O)[N-]C(=O)C1=COC(CC)=N1	REAL250004762732	0	35	-1.0	-52.73	311.18	-0.27	-53.00
CCCCCS(=O)(=O)[N-]C(=O)C1=COC(OCC)=N1	REAL250004762733	0	36	-1.0	-50.97	322.49	-1.86	-52.83
CCCCCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004762734	0	40	-1.0	-50.06	324.98	4.54	-45.52
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004762735	0	34	-1.0	-58.06	313.70	4.06	-54.00
CCCCCS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004762736	0	37	-1.0	-56.66	318.91	2.87	-53.79
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O	REAL250004762737	0	43	-1.0	-60.06	352.18	3.78	-56.28
CCCCCS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004762738	0	42	-1.0	-48.71	330.41	4.42	-44.29
CCCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004762739	0	39	-1.0	-49.61	329.76	4.91	-44.70
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004762740	0	31	-1.0	-49.34	281.30	1.71	-47.63
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004762741	0	38	-1.0	-56.65	329.40	3.18	-53.47
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004762742	0	36	-1.0	-50.94	302.88	3.39	-47.55
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004762743	0	37	-1.0	-48.88	324.89	4.65	-44.23
CCCCCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004762744	0	33	-1.0	-47.39	285.98	2.74	-44.65
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004762745	0	39	-1.0	-47.37	326.12	4.07	-43.30
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004762746	0	37	-1.0	-50.93	330.42	4.70	-46.23
CCCCCS(=O)(=O)[N-]C(=O)C1(COCC)CC1	REAL250004762747	0	40	-1.0	-52.93	335.75	3.61	-49.32
CCCCCS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004762748	0	40	-1.0	-53.64	324.37	3.57	-50.07
CCCCCS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004762749	0	34	-1.0	-50.50	312.57	3.16	-47.34
CCCCCS(=O)(=O)[N-]C(=O)C1CCCCC1CC	REAL250004762750	0	45	-1.0	-48.26	343.00	4.91	-43.35
CCCCCS(=O)(=O)[N-]C(=O)C(C)(CC)CCC	REAL250004762751	0	44	-1.0	-50.46	344.91	4.34	-46.12
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004762752	0	33	-1.0	-48.41	295.96	3.09	-45.32
CCCCCS(=O)(=O)[N-]C(=O)C(C)CCCC	REAL250004762753	0	41	-1.0	-48.41	334.48	4.26	-44.15
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004762754	0	32	-1.0	-44.13	284.41	0.56	-43.57
CCCCCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004762755	0	40	-1.0	-49.21	318.60	2.20	-47.01
CCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004762756	0	39	-1.0	-50.62	314.88	2.48	-48.14
CCCCCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004762757	0	29	-1.0	-50.61	276.90	0.76	-49.85
CCCCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004762758	0	35	-1.0	-55.54	317.27	2.09	-53.45
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004762759	0	34	-1.0	-43.15	311.90	3.01	-40.14
CCCCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004762760	0	39	-1.0	-45.39	329.21	4.21	-41.18
CCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004762761	0	36	-1.0	-39.58	305.30	2.82	-36.76
CCCCCS(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004762762	0	39	-1.0	-52.68	317.81	2.48	-50.20
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004762763	0	36	-1.0	-45.81	309.69	3.46	-42.35
CCCCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004762764	0	44	0.0	-38.83	334.90	3.76	-35.07
CCCCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004762764	1	43	-1.0	-49.59	339.37	1.93	-47.66
CCCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1	REAL250004762765	0	36	-1.0	-51.84	312.68	3.25	-48.59
CCCCCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004762766	0	40	-1.0	-49.57	323.67	2.27	-47.30
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004762767	0	37	-1.0	-49.33	323.20	1.56	-47.77
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004762768	0	37	-1.0	-57.80	314.83	3.76	-54.04
CCCCCS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004762769	0	40	-1.0	-48.58	322.66	2.06	-46.52
CCCCCS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004762770	0	32	-1.0	-53.35	297.40	1.97	-51.38
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004762771	0	39	-1.0	-52.55	332.68	3.87	-48.68
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(CC)=C1	REAL250004762772	0	38	-1.0	-50.16	328.37	3.43	-46.73
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004762773	0	32	-1.0	-44.72	302.30	2.44	-42.28
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004762774	0	41	-1.0	-55.34	341.97	4.21	-51.13
CCCCCS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004762775	0	36	-1.0	-53.08	321.17	0.55	-52.53
CCCCCS(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004762776	0	37	-1.0	-48.01	321.32	3.83	-44.18
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004762777	0	35	-1.0	-46.87	318.59	2.38	-44.49
CCCCCS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004762778	0	36	-1.0	-48.15	321.37	1.76	-46.39
CCCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004762779	0	41	-1.0	-45.25	339.66	3.70	-41.55
CCCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004762780	0	37	-1.0	-48.48	324.52	5.01	-43.47
CCCCCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004762781	0	32	-1.0	-46.61	286.99	2.45	-44.16
CCCCCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004762782	0	38	-1.0	-49.92	318.15	1.74	-48.18
CCCCCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004762783	0	35	-1.0	-50.52	299.96	0.84	-49.68
CCCCCS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004762784	0	37	-1.0	-51.63	313.08	2.95	-48.68
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004762785	0	35	-1.0	-49.20	307.23	2.65	-46.55
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004762786	0	35	-1.0	-44.98	302.88	2.79	-42.19
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004762787	0	34	-1.0	-50.44	313.23	1.59	-48.85
CCCCCS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004762788	0	40	-1.0	-49.22	322.45	2.22	-47.00
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004762789	0	38	-1.0	-56.67	331.52	4.63	-52.04
CCCCCS(=O)(=O)[N-]C(=O)C(OC)C(C)CC	REAL250004762790	0	42	-1.0	-51.64	338.57	3.28	-48.36
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004762791	0	35	-1.0	-47.99	313.32	-1.47	-49.46
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004762792	0	37	-1.0	-47.91	307.54	1.52	-46.39
CCCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004762793	0	30	-1.0	-50.42	287.87	2.27	-48.15
CCCCCS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004762794	0	34	-1.0	-48.04	307.83	3.27	-44.77
CCCCCS(=O)(=O)[N-]C(=O)CCC(C)CC	REAL250004762795	0	41	-1.0	-47.70	331.62	4.13	-43.57
CCCCCS(=O)(=O)[N-]C(=O)C1(OCC)CCCC1	REAL250004762796	0	43	-1.0	-49.25	344.16	3.21	-46.04
CCCCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004762797	0	37	-1.0	-55.32	318.28	3.63	-51.69
CCCCCS(=O)(=O)[N-]C(=O)C1CCOC1CC	REAL250004762798	0	40	-1.0	-49.24	324.36	2.18	-47.06
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004762799	0	37	-1.0	-48.89	312.38	1.38	-47.51
CCCCCS(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004762800	0	47	-1.0	-47.38	372.55	5.42	-41.96
CCCCCS(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004762801	0	45	-1.0	-49.53	364.16	3.35	-46.18
CCCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004762802	0	39	-1.0	-49.18	314.64	3.68	-45.50
CCCCCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004762803	0	33	-1.0	-52.66	303.48	3.49	-49.17
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004762804	0	36	-1.0	-52.70	312.11	3.03	-49.67
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004762805	0	40	-1.0	-50.99	340.74	5.76	-45.23
CCCCCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004762806	0	30	-1.0	-48.18	277.15	1.02	-47.16
CCCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004762807	0	30	-1.0	-50.57	295.36	3.22	-47.35
CCCCCS(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004762808	0	40	-1.0	-52.52	329.36	2.83	-49.69
CCCCCS(=O)(=O)[N-]C(=O)C1=COC(CCC)=N1	REAL250004762809	0	38	-1.0	-52.12	332.68	0.50	-51.62
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004762810	0	32	-1.0	-50.64	289.21	-0.16	-50.80
CCCCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004762811	0	37	0.0	-57.87	320.89	5.70	-52.17
CCCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004762811	1	36	-1.0	-47.76	317.47	5.19	-42.57
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004762812	0	36	-1.0	-53.63	317.06	3.15	-50.48
CCCCCS(=O)(=O)[N-]C(=O)C1(OC)CCOCC1	REAL250004762813	0	41	-1.0	-49.09	321.20	2.34	-46.75
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004762814	0	39	-1.0	-53.78	331.68	3.69	-50.09
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004762815	0	39	-1.0	-46.57	333.03	3.66	-42.91
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004762816	0	33	-1.0	-52.43	310.32	1.82	-50.61
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004762817	0	40	-1.0	-54.03	332.41	4.13	-49.90
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004762818	0	40	-1.0	-48.65	323.20	4.19	-44.46
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004762819	0	33	-1.0	-50.97	299.76	3.42	-47.55
CCCCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004762820	0	38	-1.0	-49.23	331.10	1.36	-47.87
CCCCCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004762821	0	40	-1.0	-48.15	324.44	4.69	-43.46
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(C)=C1	REAL250004762822	0	41	-1.0	-47.74	350.53	4.06	-43.68
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004762823	0	37	-1.0	-45.75	323.87	3.21	-42.54
CCCCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004762824	0	30	-1.0	-47.10	276.34	2.35	-44.75
CCCCCS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004762825	0	41	-1.0	-56.33	350.14	4.47	-51.86
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004762826	0	42	-1.0	-50.39	331.89	4.31	-46.08
CCCCCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004762827	0	30	-1.0	-46.66	289.04	2.24	-44.42
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004762828	0	42	-1.0	-49.97	346.88	4.96	-45.01
CCCCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004762829	0	40	-1.0	-51.91	336.54	0.88	-51.03
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004762830	0	45	-1.0	-49.84	346.01	4.82	-45.02
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCCCC	REAL250004762831	0	38	-1.0	-46.42	321.81	2.04	-44.38
CCCCCS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004762832	0	41	-1.0	-47.73	334.89	4.24	-43.49
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC1CCC	REAL250004762833	0	45	-1.0	-50.86	358.31	5.38	-45.48
CCCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004762834	0	33	-1.0	-49.02	308.61	1.83	-47.19
CCCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004762835	0	40	-1.0	-50.72	336.20	3.44	-47.28
CCCCCS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004762836	0	31	-1.0	-48.37	302.26	3.22	-45.15
CCCCCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004762837	0	29	-1.0	-52.70	275.45	1.16	-51.54
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC1CC	REAL250004762838	0	42	-1.0	-50.37	332.12	4.43	-45.94
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCCCC	REAL250004762839	0	35	-1.0	-53.16	313.41	2.88	-50.28
CCCCCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004762840	0	38	-1.0	-49.12	322.54	2.09	-47.03
CCCCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004762841	0	37	-1.0	-61.48	318.15	2.31	-59.17
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004762842	0	42	-1.0	-50.42	329.65	4.65	-45.77
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004762843	0	35	-1.0	-48.11	315.94	2.41	-45.70
CCCCCS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004762844	0	37	-1.0	-55.05	318.59	2.30	-52.75
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004762845	0	38	-1.0	-55.25	316.29	3.20	-52.05
CCCCCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004762846	0	34	-1.0	-49.07	307.94	3.54	-45.53
CCCCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004762847	0	39	-1.0	-52.91	337.06	2.89	-50.02
CCCCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004762848	0	39	-1.0	-51.60	334.16	2.63	-48.97
CCCCCS(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004762849	0	36	-1.0	-47.33	323.17	2.92	-44.41
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004762850	0	37	-1.0	-50.27	317.02	4.44	-45.83
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004762851	0	43	-1.0	-48.34	340.92	2.76	-45.58
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004762852	0	35	-1.0	-50.76	311.02	0.68	-50.08
CCCCCS(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004762853	0	38	-1.0	-55.35	328.49	-1.62	-56.97
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCCC	REAL250004762854	0	39	-1.0	-49.16	322.41	3.71	-45.45
CCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004762855	0	35	-1.0	-53.48	300.94	2.83	-50.65
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004762856	0	35	-1.0	-44.59	306.24	1.42	-43.17
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1C	REAL250004762857	0	38	-1.0	-51.17	329.61	1.23	-49.94
CCCCCS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004762858	0	37	-1.0	-48.86	314.28	4.05	-44.81
CCCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004762859	0	43	-1.0	-50.05	331.15	4.76	-45.29
CCCCCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004762860	0	34	-1.0	-55.76	300.81	2.99	-52.77
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004762861	0	33	-1.0	-51.45	303.28	3.40	-48.05
CCCCCS(=O)(=O)[N-]C(=O)C(CCC)OC	REAL250004762862	0	39	-1.0	-49.67	328.41	2.99	-46.68
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004762863	0	33	-1.0	-58.93	294.32	1.47	-57.46
CCCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004762864	0	32	-1.0	-54.86	298.85	2.39	-52.47
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004762865	0	36	-1.0	-55.03	317.48	0.58	-54.45
CCCCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004762866	0	30	-1.0	-55.36	286.74	2.79	-52.57
CCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004762867	0	42	-1.0	-48.91	340.12	2.33	-46.58
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CCC	REAL250004762868	0	39	-1.0	-49.78	327.63	4.41	-45.37
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004762869	0	29	-1.0	-49.47	276.61	0.87	-48.60
CCCCCS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004762870	0	40	-1.0	-47.48	322.03	2.24	-45.24
CCCCCS(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004762871	0	43	-1.0	-51.41	346.05	3.88	-47.53
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004762872	0	35	-1.0	-53.34	307.69	-0.25	-53.59
CCCCCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004762873	0	39	-1.0	-47.73	327.44	4.52	-43.21
CCCCCS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004762874	0	37	-1.0	-52.75	324.21	2.39	-50.36
CCCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004762875	0	35	-1.0	-49.46	314.75	2.36	-47.10
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004762876	0	35	-1.0	-46.85	318.99	2.43	-44.42
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004762877	0	38	-1.0	-52.39	330.17	1.39	-51.00
CCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004762878	0	42	-1.0	-45.76	329.72	4.46	-41.30
CCCCCS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004762879	0	40	-1.0	-56.63	333.32	2.73	-53.90
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC)O1	REAL250004762880	0	38	-1.0	-49.71	329.03	0.50	-49.21
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004762881	0	36	-1.0	-51.24	317.13	0.64	-50.60
CCCCCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004762882	0	39	-1.0	-48.18	319.74	3.90	-44.28
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004762883	0	33	-1.0	-52.25	307.26	2.21	-50.04
CCCCCS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004762884	0	40	-1.0	-53.07	330.56	1.01	-52.06
CCCCCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004762885	0	37	-1.0	-46.31	314.80	3.69	-42.62
CCCCCS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004762886	0	35	-1.0	-56.45	309.13	-0.58	-57.03
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCCCC	REAL250004762887	0	38	-1.0	-52.03	338.00	5.46	-46.57
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004762888	0	41	-1.0	-54.14	346.69	3.79	-50.35
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004762889	0	32	-1.0	-52.92	289.82	0.00	-52.92
CCCCCS(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004762890	0	42	-1.0	-48.62	350.60	5.66	-42.96
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004762891	0	35	-1.0	-46.88	318.29	2.54	-44.34
CCCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004762892	0	36	-1.0	-48.51	318.69	3.31	-45.20
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004762893	0	36	-1.0	-49.23	322.98	2.51	-46.72
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004762894	0	33	-1.0	-51.88	289.57	3.33	-48.55
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004762895	0	40	-1.0	-54.77	344.52	3.64	-51.13
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004762896	0	38	-1.0	-49.54	329.29	3.22	-46.32
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCCC	REAL250004762897	0	37	-1.0	-47.76	316.71	3.70	-44.06
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004762898	0	42	-1.0	-51.36	341.15	2.17	-49.19
CCCCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004762899	0	34	-1.0	-47.72	292.97	0.72	-47.00
CCCCCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004762900	0	36	-1.0	-47.82	312.32	3.52	-44.30
CCCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)C=C1	REAL250004762901	0	40	-1.0	-58.43	336.31	4.48	-53.95
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004762902	0	39	-1.0	-49.96	316.79	3.86	-46.10
CCCCCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004762903	0	33	-1.0	-50.57	310.13	2.35	-48.22
CCCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004762904	0	39	-1.0	-47.01	325.32	4.01	-43.00
CCCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004762905	0	42	-1.0	-47.26	330.54	4.44	-42.82
CCCCCS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004762906	0	39	-1.0	-52.79	338.18	4.25	-48.54
CCCCCS(=O)(=O)[N-]C(=O)C1CC(OCC)C1	REAL250004762907	0	40	-1.0	-48.36	334.76	2.65	-45.71
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004762908	0	40	-1.0	-51.47	345.21	3.57	-47.90
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004762909	0	39	-1.0	-49.76	335.64	3.97	-45.79
CCCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004762910	0	40	-1.0	-47.76	329.68	0.64	-47.12
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004762911	0	38	-1.0	-45.87	327.62	4.08	-41.79
CCCCCS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004762912	0	43	-1.0	-50.88	352.77	4.36	-46.52
CCCCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004762913	0	41	-1.0	-48.39	330.93	2.59	-45.80
CCCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004762914	0	43	-1.0	-48.79	337.40	5.24	-43.55
CCCCCS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004762915	0	43	-1.0	-51.92	342.17	4.96	-46.96
CCCCCS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004762916	0	40	-1.0	-51.62	327.04	4.62	-47.00
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004762917	0	34	-1.0	-53.57	302.98	1.41	-52.16
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004762918	0	38	-1.0	-53.56	310.92	1.86	-51.70
CCCCCS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004762919	0	44	-1.0	-47.39	356.39	5.02	-42.37
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004762920	0	40	-1.0	-48.66	320.48	2.32	-46.34
CCCCCS(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004762921	0	43	-1.0	-52.62	346.89	3.37	-49.25
CCCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004762922	0	39	-1.0	-51.94	321.64	3.34	-48.60
CCCCCS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004762923	0	39	-1.0	-48.62	319.68	4.04	-44.58
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004762924	0	36	-1.0	-47.56	326.54	2.81	-44.75
CCCCCS(=O)(=O)[N-]C(=O)C(CC)CC(F)F	REAL250004762925	0	38	-1.0	-46.15	317.88	4.19	-41.96
CCCCCS(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004762926	0	42	-1.0	-51.72	338.52	3.41	-48.31
CCCCCS(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004762927	0	45	-1.0	-50.60	352.84	4.91	-45.69
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004762928	0	36	-1.0	-59.03	312.76	2.12	-56.91
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004762929	0	40	-1.0	-50.93	340.75	5.76	-45.17
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004762930	0	32	-1.0	-45.59	302.19	2.53	-43.06
CCCCCS(=O)(=O)[N-]C(=O)C(CCC)CC(C)C	REAL250004762931	0	47	-1.0	-49.06	369.21	5.42	-43.64
CCCCCS(=O)(=O)[N-]C(=O)C(CC)CC(C)C	REAL250004762932	0	44	-1.0	-48.09	346.16	5.24	-42.85
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004762933	0	41	-1.0	-49.33	330.49	3.34	-45.99
CCCCCS(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004762934	0	40	-1.0	-59.72	336.12	3.10	-56.62
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004762935	0	36	-1.0	-48.01	307.77	2.62	-45.39
CCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004762936	0	42	-1.0	-46.53	337.62	2.41	-44.12
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004762937	0	39	-1.0	-52.23	319.76	3.97	-48.26
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC)=N1	REAL250004762938	0	38	-1.0	-56.07	328.57	3.33	-52.74
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004762939	0	38	-1.0	-56.78	324.95	3.07	-53.71
CCCCCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004762940	0	36	-1.0	-46.68	313.89	3.64	-43.04
C=CCC1(C(=O)[N-]S(=O)(=O)CCCCC)CCCC1	REAL250004762941	0	43	-1.0	-49.28	342.63	5.58	-43.70
CCCCCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004762942	0	37	-1.0	-53.71	327.29	0.81	-52.90
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004762943	0	32	-1.0	-43.75	292.30	2.55	-41.20
CCCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004762944	0	38	-1.0	-49.91	311.26	4.15	-45.76
CCCCCS(=O)(=O)[N-]C(=O)C1=C(CCC)NC=C1	REAL250004762945	0	40	-1.0	-57.26	337.94	3.64	-53.62
CCCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004762946	0	42	-1.0	-49.93	345.68	3.51	-46.42
CCCCCS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004762947	0	35	-1.0	-51.91	315.12	3.75	-48.16
CCCCCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004762948	0	40	-1.0	-49.14	322.13	4.60	-44.54
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004762949	0	36	-1.0	-49.17	311.65	4.47	-44.70
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004762950	0	36	-1.0	-60.78	316.09	3.45	-57.33
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004762951	0	33	-1.0	-48.71	293.95	3.05	-45.66
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004762952	0	40	-1.0	-45.31	331.28	1.94	-43.37
CCCCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004762953	0	39	-1.0	-47.23	329.78	2.81	-44.42
CCCCCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004762954	0	34	-1.0	-49.19	298.31	3.47	-45.72
CCCCCS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004762955	0	42	-1.0	-47.82	324.68	4.28	-43.54
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004762956	0	39	-1.0	-49.26	321.36	4.04	-45.22
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004762957	0	33	-1.0	-47.85	303.40	3.39	-44.46
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004762958	0	33	-1.0	-53.95	287.73	2.97	-50.98
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCCCC	REAL250004762959	0	39	-1.0	-47.67	318.09	3.53	-44.14
CCCCCS(=O)(=O)[N-]C(=O)C1=CON=C1COC	REAL250004762960	0	36	-1.0	-49.45	320.59	0.78	-48.67
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004762961	0	43	-1.0	-49.52	344.47	5.02	-44.50
CCCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004762962	0	40	-1.0	-49.49	328.41	4.55	-44.94
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004762963	0	36	-1.0	-56.16	316.04	1.24	-54.92
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004762964	0	36	-1.0	-59.16	315.63	2.33	-56.83
CCCCCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004762965	0	40	-1.0	-50.39	331.74	4.68	-45.71
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004762966	0	35	-1.0	-47.24	299.60	2.37	-44.87
CCCCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004762967	0	41	-1.0	-60.15	341.42	4.99	-55.16
CCCCCS(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004762968	0	40	-1.0	-48.31	336.53	2.48	-45.83
CCCCCS(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004762969	0	36	-1.0	-42.23	323.35	3.93	-38.30
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC(C)=N1	REAL250004762970	0	40	-1.0	-48.92	345.25	3.18	-45.74
CCCCCS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004762971	0	36	-1.0	-57.58	314.87	2.16	-55.42
CCCCCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004762972	0	36	-1.0	-52.02	303.41	3.60	-48.42
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCCCC)N=N1	REAL250004762973	0	36	-1.0	-52.31	324.19	1.42	-50.89
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004762974	0	45	-1.0	-50.12	362.73	5.35	-44.77
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004762975	0	40	-1.0	-54.07	339.66	5.90	-48.17
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004762976	0	34	-1.0	-49.46	305.86	2.18	-47.28
CCCCCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004762977	0	36	-1.0	-48.05	316.68	3.47	-44.58
CCCCCS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004762978	0	33	-1.0	-52.21	287.23	3.27	-48.94
CCCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004762979	0	39	-1.0	-49.62	332.61	3.83	-45.79
CCCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004762980	0	39	-1.0	-53.36	334.24	4.89	-48.47
CCCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004762981	0	39	-1.0	-50.93	332.57	3.83	-47.10
CCCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004762982	0	37	-1.0	-51.89	319.92	3.99	-47.90
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004762983	0	42	-1.0	-49.13	335.83	4.56	-44.57
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004762984	0	40	-1.0	-57.54	336.53	3.45	-54.09
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004762985	0	40	-1.0	-50.57	333.61	4.96	-45.61
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004762986	0	41	-1.0	-49.88	326.11	4.67	-45.21
CCCCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004762987	0	39	-1.0	-43.48	330.40	4.31	-39.17
CCCCCS(=O)(=O)[N-]C(=O)CC1=NN(CC)C=C1	REAL250004762988	0	39	-1.0	-57.86	336.40	3.02	-54.84
CCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004762989	0	35	-1.0	-51.15	299.61	1.41	-49.74
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O	REAL250004762990	0	42	-1.0	-57.42	348.64	1.17	-56.25
CCCCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004762991	0	43	-1.0	-50.98	349.17	5.46	-45.52
CCCCCS(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004762992	0	40	-1.0	-47.65	345.88	4.54	-43.11
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CCC	REAL250004762993	0	41	-1.0	-49.78	328.98	3.87	-45.91
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004762994	0	40	-1.0	-49.90	337.70	4.06	-45.84
CCCCCS(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004762995	0	41	-1.0	-47.08	334.39	2.90	-44.18
CCCCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004762996	0	42	-1.0	-50.02	336.42	4.31	-45.71
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004762997	0	36	-1.0	-56.58	323.49	1.47	-55.11
CCCCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004762998	0	40	-1.0	-53.56	344.35	3.96	-49.60
CCCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004762999	0	37	-1.0	-44.42	325.09	4.24	-40.18
CCCCCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004763000	0	37	-1.0	-48.77	305.32	3.96	-44.81
CCCCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004763001	0	37	-1.0	-49.22	322.33	3.73	-45.49
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004763002	0	33	-1.0	-50.66	300.59	2.40	-48.26
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004763003	0	42	-1.0	-53.69	347.29	5.48	-48.21
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004763004	0	40	-1.0	-49.39	322.08	4.52	-44.87
CCCCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004763005	0	41	-1.0	-50.35	350.57	4.20	-46.15
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004763006	0	36	-1.0	-52.78	318.44	4.63	-48.15
CCCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004763007	0	41	-1.0	-50.12	333.45	1.80	-48.32
CCCCCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004763008	0	36	-1.0	-48.68	317.98	3.89	-44.79
CCCCCS(=O)(=O)[N-]C(=O)CCOCCCOC	REAL250004763009	0	43	-1.0	-46.37	363.52	1.32	-45.05
CCCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004763010	0	36	-1.0	-50.66	314.14	3.17	-47.49
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004763011	0	37	-1.0	-56.17	318.26	3.21	-52.96
CCCCCS(=O)(=O)[N-]C(=O)C(C)(F)CCCC	REAL250004763012	0	41	-1.0	-47.07	339.79	4.23	-42.84
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004763013	0	36	-1.0	-44.87	312.20	0.85	-44.02
CCCCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004763014	0	41	-1.0	-59.82	338.56	4.94	-54.88
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004763015	0	40	-1.0	-52.34	339.65	5.91	-46.43
CCCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004763016	0	43	-1.0	-52.04	341.62	4.41	-47.63
CCCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004763017	0	39	-1.0	-47.70	332.98	3.88	-43.82
CCCCCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004763018	0	39	-1.0	-50.44	316.27	3.63	-46.81
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1CC	REAL250004763019	0	40	-1.0	-53.42	323.28	3.53	-49.89
CCCCCS(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004763020	0	43	-1.0	-48.72	342.84	3.01	-45.71
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004763021	0	36	-1.0	-52.82	319.65	1.54	-51.28
CCCCCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004763022	0	36	-1.0	-46.10	315.26	3.58	-42.52
CCCCCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004763023	0	33	-1.0	-56.05	300.42	1.94	-54.11
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004763024	0	43	-1.0	-49.27	344.17	4.83	-44.44
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004763025	0	43	-1.0	-48.68	354.20	3.26	-45.42
CCCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004763026	0	32	-1.0	-59.31	290.86	1.98	-57.33
CCCCCS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004763027	0	33	-1.0	-52.78	292.06	2.36	-50.42
CCCCCS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004763028	0	37	-1.0	-49.03	316.27	0.82	-48.21
CCCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004763029	0	39	-1.0	-46.86	331.66	3.85	-43.01
CCCCCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004763030	0	34	-1.0	-45.74	307.23	1.92	-43.82
CCCCCS(=O)(=O)[N-]C(=O)C(CCC)OCC	REAL250004763031	0	42	-1.0	-50.22	350.11	3.97	-46.25
CCCCCS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004763032	0	37	-1.0	-48.44	312.93	1.68	-46.76
CCCCCS(=O)(=O)[N-]C(=O)C(OCC)C1CC1	REAL250004763033	0	40	-1.0	-51.96	336.95	4.17	-47.79
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004763034	0	34	-1.0	-50.98	313.02	3.98	-47.00
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004763035	0	42	-1.0	-54.08	350.64	5.72	-48.36
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004763036	0	37	-1.0	-51.81	324.51	3.03	-48.78
CCCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004763037	0	41	-1.0	-46.47	342.99	3.85	-42.62
CCCCCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004763038	0	32	-1.0	-52.89	296.32	1.56	-51.33
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004763039	0	32	-1.0	-47.35	285.27	-2.00	-49.35
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004763040	0	43	-1.0	-49.89	346.41	5.25	-44.64
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCC	REAL250004763041	0	39	-1.0	-48.39	332.70	3.58	-44.81
CCCCCS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004763042	0	36	-1.0	-48.34	314.75	3.97	-44.37
CCCCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004763042	1	37	0.0	-44.08	318.17	4.48	-39.60
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1C	REAL250004763043	0	40	-1.0	-53.26	334.48	3.82	-49.44
CCCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004763044	0	33	-1.0	-46.45	304.42	2.46	-43.99
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004763045	0	42	-1.0	-50.18	355.65	5.71	-44.47
CCCCCS(=O)(=O)[N-]C(=O)C1(OCC)CCC1	REAL250004763046	0	40	-1.0	-49.32	329.36	2.60	-46.72
CCCCCS(=O)(=O)[N-]C(=O)C(CCCC)C(C)C	REAL250004763047	0	47	-1.0	-48.28	366.03	5.87	-42.41
CCCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004763048	0	40	-1.0	-50.47	331.87	3.60	-46.87
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004763049	0	35	-1.0	-48.93	298.88	1.55	-47.38
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004763050	0	37	-1.0	-49.27	307.09	4.03	-45.24
CCCCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004763051	0	43	-1.0	-49.05	346.38	5.26	-43.79
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004763052	0	33	-1.0	-57.46	309.43	1.97	-55.49
CCCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004763053	0	30	-1.0	-50.91	295.37	3.23	-47.68
CCCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004763054	0	37	-1.0	-49.70	311.49	4.05	-45.65
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004763055	0	38	-1.0	-53.45	331.02	1.67	-51.78
CCCCCS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004763056	0	36	-1.0	-51.90	314.81	2.30	-49.60
CCCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004763057	0	30	-1.0	-51.44	295.34	3.17	-48.27
CCCCCS(=O)(=O)[N-]C(=O)CC(CC)C(C)(C)C	REAL250004763058	0	47	-1.0	-47.56	354.69	4.73	-42.83
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004763059	0	33	-1.0	-50.25	307.49	2.80	-47.45
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004763060	0	32	-1.0	-49.23	295.32	-0.75	-49.98
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004763061	0	35	-1.0	-52.05	311.66	2.86	-49.19
CCCCCS(=O)(=O)[N-]C(=O)C(OCC)C(C)C	REAL250004763062	0	42	-1.0	-50.95	341.28	4.13	-46.82
CCCCCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004763063	0	42	-1.0	-45.86	345.40	2.04	-43.82
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004763064	0	39	-1.0	-45.72	324.05	1.18	-44.54
CCCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004763065	0	32	-1.0	-46.55	286.94	1.73	-44.82
CCCCCS(=O)(=O)[N-]C(=O)C1=CON=C1CC	REAL250004763066	0	35	-1.0	-46.87	308.43	2.46	-44.41
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004763067	0	37	-1.0	-49.30	325.21	4.01	-45.29
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004763068	0	38	-1.0	-65.89	326.90	-0.49	-66.38
CCCCCS(=O)(=O)[N-]C(=O)C(CC)NC(C)=O	REAL250004763069	0	39	-1.0	-45.89	325.71	0.55	-45.34
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004763070	0	33	-1.0	-51.18	291.27	2.58	-48.60
CCCCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004763071	0	35	-1.0	-47.56	304.98	0.66	-46.90
CCCCCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004763072	0	36	-1.0	-60.67	316.12	4.14	-56.53
CCCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004763073	0	38	-1.0	-47.53	328.30	3.05	-44.48
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004763074	0	36	-1.0	-51.55	320.37	4.16	-47.39
CCCCCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004763075	0	40	-1.0	-51.99	322.42	4.52	-47.47
CCCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004763076	0	36	-1.0	-53.30	308.79	3.70	-49.60
CCCCCS(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004763077	0	43	-1.0	-51.12	342.23	3.43	-47.69
CCCCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004763078	0	41	-1.0	-49.76	329.90	2.50	-47.26
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)OCC	REAL250004763079	0	39	-1.0	-52.61	321.13	2.75	-49.86
CCCCCS(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004763080	0	34	-1.0	-52.19	317.65	2.93	-49.26
CCCCCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004763081	0	33	-1.0	-52.72	308.25	2.82	-49.90
CCCCCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004763082	0	40	-1.0	-50.50	331.58	4.85	-45.65
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004763083	0	40	-1.0	-63.76	335.15	2.21	-61.55
CCCCCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004763084	0	37	-1.0	-47.00	311.05	1.54	-45.46
CCCCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004763085	0	40	-1.0	-50.09	325.33	4.90	-45.19
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004763086	0	40	-1.0	-50.84	326.46	4.47	-46.37
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004763087	0	43	-1.0	-52.43	333.85	4.56	-47.87
CCCCCS(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004763088	0	39	-1.0	-45.56	324.56	3.15	-42.41
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004763089	0	31	-1.0	-53.20	281.33	0.81	-52.39
CCCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004763090	0	36	-1.0	-61.58	313.81	2.31	-59.27
CCCCCS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004763091	0	40	-1.0	-46.83	325.05	2.14	-44.69
CCCCCS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004763092	0	41	-1.0	-49.52	316.43	4.31	-45.21
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C	REAL250004763093	0	39	-1.0	-52.93	334.52	2.94	-49.99
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004763094	0	36	-1.0	-45.75	328.66	2.91	-42.84
CCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004763095	0	47	-1.0	-44.82	345.27	4.47	-40.35
CCCCCS(=O)(=O)[N-]C(=O)C1(CC)CCNC1=O	REAL250004763096	0	40	-1.0	-49.01	323.81	0.81	-48.20
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004763097	0	35	-1.0	-55.60	311.46	2.61	-52.99
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004763098	0	35	-1.0	-43.68	308.10	2.59	-41.09
CCCCCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004763099	0	31	-1.0	-45.71	294.01	2.24	-43.47
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004763100	0	33	-1.0	-49.45	307.45	1.64	-47.81
CCCCCS(=O)(=O)[N-]C(=O)CCCCCOCC	REAL250004763101	0	45	-1.0	-49.32	372.85	3.77	-45.55
CCCCCS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004763102	0	40	-1.0	-56.15	332.87	3.72	-52.43
CCCCCS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004763103	0	32	-1.0	-53.97	286.18	1.61	-52.36
CCCCCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004763104	0	35	-1.0	-46.48	311.99	4.93	-41.55
CCCCCS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004763105	0	40	-1.0	-50.69	332.44	4.89	-45.80
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1	REAL250004763106	0	39	-1.0	-51.95	332.21	2.82	-49.13
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004763107	0	40	-1.0	-51.06	347.68	3.94	-47.12
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004763108	0	36	-1.0	-54.62	316.43	1.94	-52.68
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=N1	REAL250004763109	0	41	-1.0	-54.56	349.21	4.18	-50.38
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004763110	0	41	-1.0	-54.78	328.48	3.37	-51.41
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004763111	0	31	-1.0	-52.17	284.13	-0.61	-52.78
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004763112	0	36	-1.0	-51.89	320.83	1.26	-50.63
CCCCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004763113	0	35	-1.0	-50.96	310.25	-0.01	-50.97
CCCCCS(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004763114	0	40	-1.0	-63.57	332.21	3.25	-60.32
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1CC	REAL250004763115	0	45	-1.0	-51.60	349.15	4.95	-46.65
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004763116	0	35	-1.0	-51.69	312.69	2.86	-48.83
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004763117	0	33	-1.0	-52.40	294.78	2.41	-49.99
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004763118	0	37	-1.0	-54.52	328.28	4.95	-49.57
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004763119	0	37	-1.0	-48.40	329.17	4.97	-43.43
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004763120	0	36	-1.0	-53.52	315.54	3.88	-49.64
CCCCCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004763121	0	37	-1.0	-62.50	311.82	0.89	-61.61
CCCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004763122	0	36	-1.0	-49.81	308.75	-0.80	-50.61
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004763123	0	33	-1.0	-50.17	289.58	1.73	-48.44
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004763124	0	35	-1.0	-58.94	311.58	2.20	-56.74
CCCCCS(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004763125	0	42	-1.0	-52.04	344.42	0.80	-51.24
CCCCCS(=O)(=O)[N-]C(=O)C(CC)CCC	REAL250004763126	0	41	-1.0	-47.77	328.85	4.74	-43.03
CCCCCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004763127	0	38	-1.0	-51.77	328.29	5.15	-46.62
CCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004763128	0	41	-1.0	-45.80	330.58	3.92	-41.88
CCCCCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004763129	0	40	-1.0	-48.57	321.02	4.45	-44.12
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C=C1	REAL250004763130	0	40	-1.0	-57.58	336.44	4.65	-52.93
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004763131	0	36	-1.0	-50.48	309.56	3.37	-47.11
CCCCCS(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004763132	0	43	-1.0	-47.87	344.62	4.27	-43.60
CCCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004763133	0	37	-1.0	-47.09	313.98	-0.09	-47.18
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC	REAL250004763134	0	39	-1.0	-58.21	330.70	3.21	-55.00
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004763135	0	34	-1.0	-50.95	312.87	3.87	-47.08
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004763136	0	40	-1.0	-48.43	337.34	5.21	-43.22
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCCCC	REAL250004763137	0	39	-1.0	-45.42	314.68	3.60	-41.82
CCCCCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004763138	0	37	-1.0	-52.53	309.63	2.49	-50.04
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004763139	0	41	-1.0	-48.43	337.74	3.25	-45.18
CCCCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004763140	0	43	-1.0	-53.17	349.57	3.51	-49.66
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004763141	0	40	-1.0	-49.80	328.75	1.90	-47.90
C=C1CCC(C(=O)[N-]S(=O)(=O)CCCCC)CC1	REAL250004763142	0	40	-1.0	-48.56	327.36	4.39	-44.17
CCCCCS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004763143	0	43	-1.0	-48.51	333.42	4.79	-43.72
CCCCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004763144	0	40	-1.0	-52.24	334.83	3.85	-48.39
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004763145	0	37	-1.0	-49.70	320.78	3.62	-46.08
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004763146	0	35	-1.0	-44.24	308.25	2.58	-41.66
CCCCCS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004763147	0	40	-1.0	-49.58	321.19	3.11	-46.47
CCCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004763148	0	40	-1.0	-50.21	323.02	4.65	-45.56
CCCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004763149	0	37	-1.0	-49.86	307.51	4.35	-45.51
CCCCCS(=O)(=O)[N-]C(=O)C1(OC)CCSC1	REAL250004763150	0	38	-1.0	-44.44	321.32	1.97	-42.47
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004763151	0	36	-1.0	-56.33	318.30	2.85	-53.48
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCCC	REAL250004763152	0	41	-1.0	-48.67	329.18	2.62	-46.05
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004763153	0	40	-1.0	-60.57	332.63	-0.07	-60.64
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004763154	0	40	-1.0	-49.73	325.13	4.28	-45.45
C#CCSCC(=O)[N-]S(=O)(=O)CCCCC	REAL250004763155	0	32	-1.0	-50.15	303.13	3.26	-46.89
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)=O)=C1	REAL250004763156	0	37	-1.0	-56.36	328.39	2.49	-53.87
CCCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004763157	0	31	-1.0	-58.88	281.93	1.10	-57.78
CCCCCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004763158	0	36	-1.0	-47.04	301.25	2.95	-44.09
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004763159	0	37	-1.0	-59.68	326.83	-0.12	-59.80
CCCCCS(=O)(=O)[N-]C(=O)C1C(C)C1OCC	REAL250004763160	0	40	-1.0	-46.70	334.82	2.75	-43.95
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004763161	0	37	-1.0	-50.00	322.10	2.45	-47.55
CCCCCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004763162	0	32	-1.0	-46.95	287.82	1.80	-45.15
CCCCCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004763163	0	34	-1.0	-45.26	303.77	1.56	-43.70
CCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004763164	0	37	-1.0	-51.93	308.80	3.99	-47.94
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004763165	0	37	-1.0	-59.11	327.31	4.35	-54.76
CCCCCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004763166	0	40	-1.0	-48.55	324.82	4.55	-44.00
CCCCCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004763167	0	39	-1.0	-55.37	325.53	4.05	-51.32
CCCCCS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004763168	0	43	-1.0	-48.96	338.16	5.20	-43.76
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004763169	0	37	-1.0	-48.15	327.29	4.81	-43.34
CCCCCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004763170	0	37	-1.0	-49.79	308.22	3.72	-46.07
CCCCCS(=O)(=O)[N-]C(=O)C1(CCCC)CC1	REAL250004763171	0	42	-1.0	-51.67	348.72	4.93	-46.74
CCCCCS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004763172	0	35	-1.0	-55.74	309.00	2.58	-53.16
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004763173	0	47	-1.0	-51.26	350.00	4.50	-46.76
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004763174	0	35	-1.0	-49.29	309.77	2.58	-46.71
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCCCC	REAL250004763175	0	39	-1.0	-46.42	324.37	3.97	-42.45
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004763176	0	40	-1.0	-49.12	344.28	3.42	-45.70
CCCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004763177	0	36	-1.0	-58.58	318.34	5.15	-53.43
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(=O)OCC	REAL250004763178	0	39	-1.0	-48.06	340.85	3.81	-44.25
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004763179	0	40	-1.0	-51.38	340.17	3.48	-47.90
CCCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004763180	0	35	-1.0	-53.72	314.79	2.29	-51.43
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004763181	0	40	-1.0	-49.60	334.95	4.29	-45.31
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004763182	0	38	-1.0	-61.38	325.39	4.51	-56.87
CCCCCS(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004763183	0	38	-1.0	-50.09	331.14	3.31	-46.78
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004763184	0	45	0.0	-39.52	347.42	4.20	-35.32
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004763184	1	45	0.0	-38.37	346.49	4.15	-34.22
CCCCCS(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004763184	1	44	-1.0	-51.36	346.35	2.16	-49.20
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1CC	REAL250004763185	0	40	-1.0	-47.86	329.10	2.32	-45.54
CCCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004763186	0	42	-1.0	-50.31	346.87	5.45	-44.86
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004763187	0	35	-1.0	-49.21	313.62	0.17	-49.04
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004763188	0	35	-1.0	-51.51	313.46	-1.60	-53.11
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004763189	0	35	-1.0	-44.55	312.53	0.06	-44.49
CCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004763190	0	38	-1.0	-44.15	316.00	3.38	-40.77
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004763191	0	37	-1.0	-48.85	312.38	1.39	-47.46
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004763192	0	30	-1.0	-45.87	279.31	1.82	-44.05
CCCCCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004763193	0	39	-1.0	-51.60	320.22	4.02	-47.58
CCCCCS(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004763194	0	45	-1.0	-51.50	347.02	4.50	-47.00
CCCCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004763195	0	38	-1.0	-54.72	323.80	3.17	-51.55
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004763196	0	37	-1.0	-48.97	307.99	3.70	-45.27
CCCCCS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004763197	0	40	-1.0	-50.06	320.46	1.67	-48.39
CCCCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004763198	0	35	-1.0	-57.78	311.52	2.21	-55.57
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004763199	0	38	-1.0	-56.51	325.03	3.11	-53.40
CCCCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004763200	0	40	-1.0	-60.59	336.05	3.82	-56.77
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004763201	0	40	-1.0	-49.12	341.25	4.06	-45.06
CCCCCS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004763202	0	43	-1.0	-47.25	335.74	2.67	-44.58
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCCCC)C=N1	REAL250004763203	0	37	-1.0	-51.03	329.19	2.92	-48.11
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004763204	0	45	-1.0	-50.33	349.19	4.86	-45.47
CCCCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)COC1	REAL250004763205	0	43	-1.0	-49.95	341.36	2.51	-47.44
CCCCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004763206	0	35	-1.0	-60.77	308.87	0.94	-59.83
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004763207	0	38	-1.0	-46.24	331.16	3.36	-42.88
CCCCCS(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004763208	0	45	-1.0	-49.98	355.76	5.04	-44.94
CCCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004763209	0	47	-1.0	-48.32	362.82	5.80	-42.52
CCCCCS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004763210	0	34	-1.0	-40.19	299.12	1.02	-39.17
CCCCCS(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004763211	0	36	-1.0	-48.66	312.44	-0.28	-48.94
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCCCC)CCC1	REAL250004763212	0	40	-1.0	-46.08	330.96	4.37	-41.71
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004763213	0	34	-1.0	-50.23	315.80	4.26	-45.97
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004763214	0	36	-1.0	-55.16	322.57	-1.13	-56.29
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004763215	0	36	-1.0	-64.33	321.22	-1.31	-65.64
CCCCCS(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004763216	0	43	-1.0	-52.15	346.43	4.08	-48.07
CCCCCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004763217	0	39	-1.0	-46.17	335.76	4.42	-41.75
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004763218	0	35	-1.0	-53.02	313.08	2.49	-50.53
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004763219	0	38	-1.0	-49.59	314.70	2.24	-47.35
CCCCCS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004763220	0	42	-1.0	-47.98	345.96	4.89	-43.09
CCCCCS(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004763221	0	43	-1.0	-49.37	340.79	2.69	-46.68
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004763222	0	37	-1.0	-49.92	325.11	2.02	-47.90
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004763223	0	43	-1.0	-51.17	344.22	5.27	-45.90
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004763224	0	40	-1.0	-54.27	328.11	2.57	-51.70
CCCCCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004763225	0	40	-1.0	-49.33	317.39	4.38	-44.95
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004763226	0	39	-1.0	-54.36	334.35	3.35	-51.01
CCCCCS(=O)(=O)[N-]C(=O)C1=CSC(CC)=N1	REAL250004763227	0	35	-1.0	-54.86	319.60	2.10	-52.76
CCCCCS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004763228	0	43	-1.0	-49.01	338.41	5.21	-43.80
CCCCCS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004763229	0	43	-1.0	-47.56	338.78	5.05	-42.51
CCCCCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004763230	0	38	-1.0	-50.74	313.34	2.33	-48.41
CCCCCS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004763231	0	43	-1.0	-52.19	342.10	4.96	-47.23
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004763232	0	36	-1.0	-50.73	317.65	3.14	-47.59
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004763233	0	37	-1.0	-53.02	326.29	4.13	-48.89
CCCCCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004763234	0	39	-1.0	-47.96	322.29	4.10	-43.86
CCCCCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004763235	0	33	-1.0	-52.91	284.00	2.78	-50.13
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004763236	0	41	-1.0	-52.48	328.21	5.03	-47.45
CCCCCS(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004763237	0	43	-1.0	-50.22	340.84	5.02	-45.20
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CCC	REAL250004763238	0	42	-1.0	-51.60	346.22	5.90	-45.70
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004763239	0	36	-1.0	-69.25	315.32	3.31	-65.94
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004763240	0	37	-1.0	-51.41	322.77	4.90	-46.51
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004763241	0	37	-1.0	-49.85	329.18	4.97	-44.88
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004763242	0	43	-1.0	-49.53	333.37	4.95	-44.58
CCCCCS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004763243	0	35	-1.0	-47.79	308.97	2.36	-45.43
CCCCCS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004763244	0	37	-1.0	-51.86	313.48	2.90	-48.96
CCCCCS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004763245	0	43	-1.0	-48.70	340.42	5.24	-43.46
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004763246	0	32	-1.0	-46.84	298.20	1.95	-44.89
CCCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004763247	0	36	-1.0	-66.64	316.99	4.92	-61.72
CCCCCS(=O)(=O)[N-]C(=O)CCOCCOCC	REAL250004763248	0	43	-1.0	-47.87	363.83	1.67	-46.20
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004763249	0	33	-1.0	-50.09	291.31	3.00	-47.09
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004763250	0	41	-1.0	-53.80	341.40	3.17	-50.63
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004763251	0	35	-1.0	-43.49	298.25	2.70	-40.79
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004763252	0	40	-1.0	-53.92	328.37	0.28	-53.64
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004763253	0	36	-1.0	-48.14	324.71	4.17	-43.97
CCCCCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004763254	0	35	-1.0	-51.80	298.89	2.55	-49.25
CCCCCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004763255	0	36	-1.0	-50.60	307.26	3.56	-47.04
CCCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004763256	0	37	-1.0	-44.42	325.09	4.24	-40.18
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004763257	0	40	-1.0	-53.69	334.25	5.81	-47.88
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004763258	0	33	-1.0	-49.86	310.40	2.26	-47.60
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(C)=C1	REAL250004763259	0	40	-1.0	-52.47	339.92	3.87	-48.60
CCCCCS(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004763260	0	34	-1.0	-58.31	311.53	3.04	-55.27
CCCCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004763261	0	37	-1.0	-48.29	321.57	4.25	-44.04
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCCCC	REAL250004763262	0	39	-1.0	-47.75	330.25	4.18	-43.57
CCCCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004763263	0	39	-1.0	-48.66	330.21	1.68	-46.98
CCCCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004763264	0	34	-1.0	-49.66	303.42	2.58	-47.08
CCCCCS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004763265	0	33	-1.0	-50.70	306.97	2.08	-48.62
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004763266	0	43	-1.0	-46.33	341.13	2.81	-43.52
CCCCCS(=O)(=O)[N-]C(=O)C(CC)C(C)C	REAL250004763267	0	41	-1.0	-46.76	323.24	4.54	-42.22
CCCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004763268	0	35	-1.0	-52.39	309.28	1.17	-51.22
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCCC	REAL250004763269	0	40	-1.0	-52.27	338.16	5.70	-46.57
CCCCCS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004763270	0	34	-1.0	-50.46	314.31	2.28	-48.18
CCCCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004763271	0	39	-1.0	-49.57	320.51	3.90	-45.67
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004763272	0	35	-1.0	-46.51	309.22	2.59	-43.92
CCCCCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004763273	0	38	-1.0	-50.69	316.65	2.32	-48.37
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004763274	0	39	-1.0	-49.71	335.79	4.00	-45.71
CCCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC(C)=C1	REAL250004763275	0	39	-1.0	-52.17	334.59	4.08	-48.09
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(CC)=C1	REAL250004763276	0	39	-1.0	-51.49	334.59	4.08	-47.41
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)(F)CC	REAL250004763277	0	41	-1.0	-55.45	336.20	3.92	-51.53
CCCCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004763278	0	37	-1.0	-44.93	313.72	1.48	-43.45
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004763279	0	40	-1.0	-58.11	345.62	3.52	-54.59
CCCCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)CC	REAL250004763280	0	47	-1.0	-47.73	365.28	5.15	-42.58
CCCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CO1	REAL250004763281	0	35	-1.0	-49.58	307.05	-0.28	-49.86
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004763282	0	32	-1.0	-53.86	293.21	1.38	-52.48
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004763283	0	42	-1.0	-50.35	335.23	4.12	-46.23
CCCCCS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004763284	0	39	-1.0	-46.93	331.95	3.61	-43.32
CCCCCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004763285	0	33	-1.0	-45.17	285.63	2.78	-42.39
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004763286	0	38	-1.0	-49.90	328.84	3.26	-46.64
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004763287	0	39	-1.0	-49.69	314.76	3.56	-46.13
CCCCCS(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004763288	0	41	-1.0	-53.28	341.02	0.92	-52.36
CCCCCS(=O)(=O)[N-]C(=O)C1=CNC=C1CC	REAL250004763289	0	37	-1.0	-58.00	317.58	3.03	-54.97
C#CC1(C(=O)[N-]S(=O)(=O)CCCCC)CCCC1	REAL250004763290	0	38	-1.0	-50.78	321.02	4.21	-46.57
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004763291	0	37	-1.0	-61.24	314.69	3.35	-57.89
CCCCCS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004763292	0	36	-1.0	-43.56	313.15	2.19	-41.37
CCCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004763293	0	43	-1.0	-51.66	335.43	4.75	-46.91
CCCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004763294	0	35	-1.0	-48.83	312.49	4.21	-44.62
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004763295	0	41	-1.0	-49.74	322.89	2.42	-47.32
CCCCCS(=O)(=O)[N-]C(=O)C(CC)CCOC	REAL250004763296	0	42	-1.0	-48.70	342.59	2.45	-46.25
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004763297	0	36	-1.0	-49.12	313.10	1.91	-47.21
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004763298	0	36	-1.0	-45.50	317.79	2.94	-42.56
CCCCCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=N1	REAL250004763299	0	35	-1.0	-54.24	314.69	2.14	-52.10
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004763300	0	35	-1.0	-49.59	297.49	2.04	-47.55
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(CCC)C=C1	REAL250004763301	0	39	-1.0	-58.72	337.12	3.08	-55.64
CCCCCS(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004763302	0	35	-1.0	-42.56	307.47	3.07	-39.49
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004763303	0	37	-1.0	-54.09	315.49	4.62	-49.47
CCCCCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004763304	0	39	-1.0	-46.96	326.36	3.94	-43.02
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004763305	0	37	-1.0	-43.52	317.80	4.13	-39.39
CCCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004763306	0	40	-1.0	-53.92	336.40	4.40	-49.52
CCCCCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004763307	0	33	-1.0	-48.26	290.51	-1.76	-50.02
CCCCCS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004763308	0	39	-1.0	-47.90	320.06	-2.67	-50.57
CCCCCS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004763309	0	37	-1.0	-48.97	315.63	-0.09	-49.06
CCCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004763310	0	38	-1.0	-46.14	330.46	4.36	-41.78
CCCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004763311	0	41	-1.0	-49.16	334.78	2.52	-46.64
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004763312	0	39	-1.0	-57.14	331.83	3.77	-53.37
CCCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004763313	0	40	-1.0	-55.23	334.94	4.38	-50.85
CCCCCS(=O)(=O)[N-]C(=O)C1CC(CC)(CC)C1	REAL250004763314	0	45	-1.0	-49.75	353.06	4.94	-44.81
CCCCCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004763315	0	31	-1.0	-49.24	283.15	0.57	-48.67
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004763316	0	43	-1.0	-50.43	341.03	4.98	-45.45
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004763317	0	39	-1.0	-56.49	336.10	3.93	-52.56
CCCCCS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004763318	0	39	-1.0	-47.76	325.86	4.15	-43.61
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004763319	0	36	-1.0	-55.35	313.09	2.42	-52.93
CCCCCS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004763320	0	38	-1.0	-49.57	331.33	3.15	-46.42
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004763321	0	36	-1.0	-56.56	322.21	2.47	-54.09
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004763322	0	38	-1.0	-44.78	317.93	2.88	-41.90
CCCCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)S1	REAL250004763323	0	35	-1.0	-48.60	319.54	2.36	-46.24
CCCCCS(=O)(=O)[N-]C(=O)CC(CC)CCC	REAL250004763324	0	44	-1.0	-48.26	348.81	4.77	-43.49
CCCCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004763325	0	34	-1.0	-48.49	308.81	3.81	-44.68
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CCCCC	REAL250004763326	0	38	-1.0	-43.81	337.09	0.01	-43.80
CCCCCS(=O)(=O)[N-]C(=O)C1=C(COC)C=CO1	REAL250004763327	0	37	-1.0	-50.91	325.13	1.52	-49.39
CCCCCS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004763328	0	44	-1.0	-46.93	320.61	6.06	-40.87
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004763329	0	36	-1.0	-50.37	315.00	1.28	-49.09
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004763330	0	35	-1.0	-48.25	304.53	-1.25	-49.50
CCCCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004763331	0	39	-1.0	-50.32	335.55	2.47	-47.85
CCCCCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004763332	0	41	-1.0	-50.04	340.37	1.91	-48.13
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004763333	0	33	-1.0	-51.00	300.79	1.41	-49.59
CCCCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004763334	0	36	-1.0	-46.77	309.88	3.43	-43.34
CCCCCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004763335	0	36	-1.0	-47.01	312.70	3.78	-43.23
CCCCCS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004763336	0	31	-1.0	-51.92	298.72	1.60	-50.32
CCCCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004763337	0	32	-1.0	-47.35	285.21	-1.98	-49.33
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004763338	0	32	-1.0	-47.39	285.26	-1.99	-49.38
CCCCCS(=O)(=O)[N-]C(=O)CC(CC)C1CC1	REAL250004763339	0	42	-1.0	-47.14	338.31	4.79	-42.35
CCCCCS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004763340	0	37	-1.0	-51.56	314.19	4.31	-47.25
CCCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004763341	0	38	-1.0	-49.87	325.59	-0.25	-50.12
CCCCCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004763342	0	37	-1.0	-45.86	318.72	2.22	-43.64
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004763343	0	37	-1.0	-50.54	323.26	0.56	-49.98
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004763344	0	35	-1.0	-50.07	315.13	3.21	-46.86
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004763345	0	35	-1.0	-46.39	310.86	-0.42	-46.81
CCCCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004763346	0	42	-1.0	-47.09	344.71	4.82	-42.27
CCCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004763347	0	41	-1.0	-52.70	335.46	2.73	-49.97
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004763348	0	40	-1.0	-51.02	332.66	5.68	-45.34
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004763349	0	36	-1.0	-55.38	303.02	3.28	-52.10
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004763350	0	42	-1.0	-50.69	335.80	4.43	-46.26
CCCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1C	REAL250004763351	0	39	-1.0	-54.53	338.22	3.92	-50.61
CCCCCS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004763352	0	43	-1.0	-52.76	336.39	4.87	-47.89
CCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CCOC	REAL250004763353	0	45	-1.0	-45.43	353.92	2.76	-42.67
CCCCCS(=O)(=O)[N-]C(=O)C(C)SCC	REAL250004763354	0	36	-1.0	-50.22	315.80	3.30	-46.92
CCCCCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004763355	0	38	-1.0	-51.98	317.83	1.30	-50.68
CCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004763356	0	41	-1.0	-44.86	329.77	3.77	-41.09
CCCCCS(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004763357	0	42	-1.0	-49.68	337.05	4.43	-45.25
CCCCCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004763358	0	35	-1.0	-46.33	302.46	2.97	-43.36
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004763359	0	38	-1.0	-48.23	323.41	3.25	-44.98
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004763360	0	40	-1.0	-54.19	333.18	3.28	-50.91
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004763361	0	39	-1.0	-51.78	330.98	3.89	-47.89
CCCCCS(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004763362	0	43	-1.0	-53.30	344.49	3.31	-49.99
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)N=C1C	REAL250004763363	0	40	-1.0	-44.86	340.16	2.97	-41.89
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004763364	0	37	-1.0	-50.86	324.82	2.27	-48.59
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004763365	0	32	-1.0	-45.10	293.60	2.18	-42.92
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004763366	0	35	-1.0	-51.49	315.00	1.55	-49.94
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004763367	0	32	-1.0	-40.71	298.15	2.01	-38.70
CCCCCS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004763368	0	36	-1.0	-50.43	320.26	1.95	-48.48
CCCCCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@H]1C(=O)OC	REAL250004763369	0	39	-1.0	-58.85	338.87	3.34	-55.51
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004763370	0	40	-1.0	-50.88	332.40	5.72	-45.16
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004763371	0	34	-1.0	-65.89	315.10	2.05	-63.84
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004763372	0	38	-1.0	-56.04	326.29	3.66	-52.38
CCCCCS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004763373	0	41	-1.0	-47.54	329.84	2.60	-44.94
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004763374	0	35	-1.0	-62.08	310.63	2.95	-59.13
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004763375	0	34	-1.0	-48.36	310.59	2.56	-45.80
CCCCCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004763376	0	38	-1.0	-46.76	317.74	3.47	-43.29
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CCCCCS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004763378	0	42	-1.0	-48.95	339.47	4.76	-44.19
CCCCCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004763379	0	42	-1.0	-47.81	344.05	5.04	-42.77
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004763380	0	42	0.0	-40.94	327.73	3.91	-37.03
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004763380	1	42	0.0	-53.09	333.95	3.73	-49.36
CCCCCS(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004763381	0	39	-1.0	-44.22	331.54	4.47	-39.75
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004763382	0	35	-1.0	-50.74	312.78	1.08	-49.66
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCCC	REAL250004763383	0	42	-1.0	-45.69	335.18	4.30	-41.39
CCCCCS(=O)(=O)[N-]C(=O)CC(CC)OC	REAL250004763384	0	39	-1.0	-50.01	321.00	2.82	-47.19
CCCCCS(=O)(=O)[N-]C(=O)CC(CC)C1CCC1	REAL250004763385	0	45	-1.0	-48.36	352.66	5.24	-43.12
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004763386	0	39	-1.0	-50.53	335.48	3.65	-46.88
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004763387	0	39	-1.0	-49.27	335.63	3.69	-45.58
CCCCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004763388	0	43	-1.0	-50.21	332.53	4.74	-45.47
CCCCCS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004763389	0	38	-1.0	-42.83	318.38	2.83	-40.00
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004763390	0	39	-1.0	-50.23	325.19	4.18	-46.05
CCCCCS(=O)(=O)[N-]C(=O)C1=C(CCC)N=CO1	REAL250004763391	0	38	-1.0	-49.97	328.55	0.50	-49.47
CCCCCS(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004763392	0	38	-1.0	-55.39	323.95	3.13	-52.26
CCCCCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004763393	0	36	-1.0	-59.25	314.24	2.01	-57.24
CCCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004763394	0	38	-1.0	-47.69	318.78	1.85	-45.84
CCCCCS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004763395	0	41	-1.0	-52.82	325.03	2.54	-50.28
CCCCCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004763396	0	35	-1.0	-51.58	296.96	1.36	-50.22
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004763397	0	37	-1.0	-48.65	306.84	3.85	-44.80
CCCCCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004763398	0	35	-1.0	-48.26	303.47	2.55	-45.71
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004763399	0	35	-1.0	-58.48	310.53	2.46	-56.02
C#CCC1(C(=O)[N-]S(=O)(=O)CCCCC)CCCC1	REAL250004763400	0	41	-1.0	-51.38	337.30	5.44	-45.94
CCCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004763401	0	37	-1.0	-46.16	319.56	1.77	-44.39
CCCCCS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004763402	0	36	-1.0	-45.41	316.52	4.48	-40.93
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004763403	0	39	-1.0	-53.97	337.78	3.93	-50.04
CCCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1CC	REAL250004763404	0	36	-1.0	-51.22	318.97	4.04	-47.18
CCCCCS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004763405	0	42	-1.0	-49.51	341.32	4.65	-44.86
CCCCCS(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004763406	0	35	-1.0	-44.39	310.97	-0.14	-44.53
CCCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004763407	0	35	-1.0	-61.69	312.40	2.02	-59.67
CCCCCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004763408	0	34	-1.0	-46.90	302.47	2.40	-44.50
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004763409	0	36	-1.0	-41.33	310.29	2.81	-38.52
CCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004763410	0	37	-1.0	-51.41	322.77	4.90	-46.51
CCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004763411	0	39	-1.0	-48.20	331.83	3.69	-44.51
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004763412	0	36	-1.0	-43.39	322.64	2.92	-40.47
CCCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004763413	0	38	-1.0	-52.35	329.74	5.47	-46.88
CCCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004763414	0	38	-1.0	-51.57	318.74	1.89	-49.68
CCCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004763415	0	41	-1.0	-50.60	335.71	3.46	-47.14
CCCCCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004763416	0	36	-1.0	-45.80	307.05	3.38	-42.42
CCCCCS(=O)(=O)[N-]C(=O)CSCC	REAL250004763417	0	33	-1.0	-49.05	297.35	2.73	-46.32
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004763418	0	35	-1.0	-64.20	308.62	2.64	-61.56
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCCC	REAL250004763419	0	45	-1.0	-48.61	360.75	5.24	-43.37
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004763420	0	37	-1.0	-53.02	310.22	2.66	-50.36
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004763421	0	35	-1.0	-56.00	310.57	4.97	-51.03
CCCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004763422	0	41	-1.0	-47.28	334.78	2.87	-44.41
CCCCCS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004763423	0	39	-1.0	-48.15	319.89	2.27	-45.88
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCCC)=C1	REAL250004763424	0	35	-1.0	-54.62	317.72	5.00	-49.62
CCCCCS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004763425	0	41	-1.0	-48.22	324.75	2.40	-45.82
CCCCCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004763426	0	38	-1.0	-52.37	313.18	1.93	-50.44
CCCCCS(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004763427	0	41	-1.0	-48.69	334.52	2.44	-46.25
CCCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004763428	0	37	-1.0	-49.01	318.28	4.14	-44.87
CCCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004763429	0	37	-1.0	-45.07	318.73	3.55	-41.52
CCCCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004763431	0	42	-1.0	-50.09	351.17	5.57	-44.52
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004763432	0	40	-1.0	-48.54	324.69	4.56	-43.98
CCCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004763433	0	39	-1.0	-46.31	329.12	4.13	-42.18
CCCCCS(=O)(=O)[N-]C(=O)C=CCOCCOC	REAL250004763434	0	41	-1.0	-53.87	355.24	1.29	-52.58
CCCCCS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004763435	0	40	-1.0	-48.88	327.68	4.47	-44.41
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C	REAL250004763436	0	44	-1.0	-47.97	341.19	4.38	-43.59
CCCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004763437	0	36	-1.0	-48.43	322.23	4.08	-44.35
CCCCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004763438	0	37	-1.0	-49.31	306.43	4.09	-45.22
CCCCCS(=O)(=O)[N-]C(=O)C(CC)N1C=NC=N1	REAL250004763439	0	38	-1.0	-43.53	324.75	4.19	-39.34
C#CCC1(C(=O)[N-]S(=O)(=O)CCCCC)CCOC1	REAL250004763440	0	39	-1.0	-47.82	327.85	2.79	-45.03
CCCCCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004763441	0	38	-1.0	-51.94	322.99	2.28	-49.66
CCC=CC=CC(=O)[N-]S(=O)(=O)CCCCC	REAL250004763442	0	37	-1.0	-50.27	322.68	4.22	-46.05
CCCCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004763443	0	36	-1.0	-51.08	317.60	3.58	-47.50
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1CC	REAL250004763444	0	40	-1.0	-49.10	335.17	2.34	-46.76
CCCCCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004763445	0	37	-1.0	-48.57	308.87	3.92	-44.65
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004763446	0	39	-1.0	-50.94	328.30	3.85	-47.09
CCCCCS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004763447	0	39	-1.0	-50.55	322.98	3.17	-47.38
CCCCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004763448	0	38	-1.0	-48.61	323.91	3.88	-44.73
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=N1	REAL250004763449	0	38	-1.0	-53.51	328.23	1.36	-52.15
CCCCCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004763450	0	33	-1.0	-49.45	291.70	0.94	-48.51
CCCCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004763451	0	34	-1.0	-49.92	303.71	0.82	-49.10
CCCCCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004763452	0	39	-1.0	-47.86	334.57	4.37	-43.49
CCCCCS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004763453	0	35	-1.0	-49.17	307.22	0.71	-48.46
CCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004763454	0	34	-1.0	-52.81	298.40	3.50	-49.31
CCCCCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004763455	0	31	-1.0	-51.76	288.36	1.17	-50.59
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004763456	0	40	-1.0	-48.29	334.66	4.56	-43.73
CCCCCS(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004763457	0	43	-1.0	-46.89	333.66	2.48	-44.41
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004763458	0	35	-1.0	-48.03	307.81	5.10	-42.93
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004763459	0	37	-1.0	-51.10	319.20	2.85	-48.25
CCCCCS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004763460	0	34	-1.0	-50.60	305.14	0.44	-50.16
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004763461	0	36	-1.0	-54.72	317.64	4.16	-50.56
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C(C)=C1	REAL250004763462	0	39	-1.0	-59.84	335.45	2.82	-57.02
CCCCCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004763463	0	40	-1.0	-48.97	324.72	4.70	-44.27
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1CCC	REAL250004763464	0	40	-1.0	-54.19	336.97	5.39	-48.80
CCCCCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004763465	0	35	-1.0	-50.16	297.52	1.60	-48.56
CCCCCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004763466	0	35	-1.0	-49.52	312.30	2.30	-47.22
CCCCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004763467	0	43	-1.0	-48.95	349.51	5.32	-43.63
CCCCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004763468	0	40	-1.0	-47.54	334.31	2.96	-44.58
CCCCCS(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004763469	0	37	-1.0	-52.36	326.55	1.96	-50.40
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CCCCCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004763471	0	38	-1.0	-48.34	312.88	1.82	-46.52
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CCCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004763473	0	37	-1.0	-51.31	311.46	4.01	-47.30
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CCCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004763475	0	39	-1.0	-52.14	329.81	3.69	-48.45
CCCCCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004763476	0	31	-1.0	-49.19	281.44	1.73	-47.46
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CCCCCS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004763481	0	40	-1.0	-52.95	329.46	2.95	-50.00
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004763482	0	36	-1.0	-59.69	313.64	1.95	-57.74
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CCCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004763487	0	34	-1.0	-47.57	307.23	3.18	-44.39
CCCCCS(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004763488	0	47	-1.0	-47.99	357.99	4.86	-43.13
CCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004763489	0	38	-1.0	-55.27	325.18	2.39	-52.88
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004763490	0	43	-1.0	-47.49	340.76	2.72	-44.77
CCCCCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004763491	0	37	-1.0	-50.01	319.59	4.10	-45.91
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004763492	0	37	-1.0	-54.85	320.56	3.82	-51.03
CCCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004763493	0	40	-1.0	-48.76	320.07	2.98	-45.78
CCCCCS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004763494	0	37	-1.0	-58.31	314.38	3.49	-54.82
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004763495	0	35	-1.0	-50.68	310.43	2.53	-48.15
CCCCCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004763496	0	40	-1.0	-48.66	333.10	4.86	-43.80
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004763497	0	39	-1.0	-50.00	335.77	2.50	-47.50
CCCCCS(=O)(=O)[N-]C(=O)C(C)CC(C)CC	REAL250004763498	0	44	-1.0	-48.72	348.37	4.64	-44.08
CCCCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004763499	0	40	-1.0	-48.76	328.02	4.26	-44.50
CCCCCS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004763500	0	43	-1.0	-50.75	351.25	5.22	-45.53
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004763501	0	43	-1.0	-51.42	340.46	4.92	-46.50
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004763502	0	30	-1.0	-47.08	276.34	2.35	-44.73
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004763503	0	30	-1.0	-47.10	276.34	2.35	-44.75
CCCCCS(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004763504	0	41	-1.0	-50.07	335.52	2.56	-47.51
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004763505	0	36	-1.0	-56.61	314.85	4.40	-52.21
CCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004763506	0	37	-1.0	-51.90	312.77	4.05	-47.85
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004763507	0	36	-1.0	-44.96	325.64	2.88	-42.08
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004763508	0	33	-1.0	-54.58	291.20	2.63	-51.95
CCCCCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004763509	0	36	-1.0	-47.35	305.26	3.47	-43.88
CCCCCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004763510	0	37	-1.0	-44.89	309.78	1.45	-43.44
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(CC)O1	REAL250004763511	0	43	-1.0	-53.83	347.44	3.97	-49.86
CCCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004763512	0	41	-1.0	-53.45	335.59	3.64	-49.81
CCCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004763513	0	40	-1.0	-50.87	335.01	4.64	-46.23
CCCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004763514	0	35	-1.0	-46.53	311.88	2.38	-44.15
CCCCCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004763515	0	35	-1.0	-47.46	297.04	1.21	-46.25
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004763516	0	35	-1.0	-52.24	311.11	0.09	-52.15
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004763517	0	36	-1.0	-47.93	316.82	3.74	-44.19
CCCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004763518	0	40	-1.0	-45.41	330.18	0.44	-44.97
CCCCCS(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004763519	0	42	-1.0	-49.58	339.08	4.46	-45.12
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004763520	0	37	-1.0	-50.88	305.35	1.33	-49.55
CCCCCS(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004763521	0	43	-1.0	-48.58	348.60	2.94	-45.64
CCCCCS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004763522	0	41	-1.0	-49.35	332.50	3.61	-45.74
CCCCCS(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004763523	0	38	-1.0	-44.93	330.66	1.74	-43.19
CCCCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004763524	0	41	-1.0	-54.42	337.06	3.84	-50.58
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004763525	0	45	-1.0	-48.78	346.02	5.02	-43.76
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004763526	0	37	-1.0	-55.42	317.99	5.16	-50.26
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004763527	0	33	-1.0	-47.19	290.36	3.11	-44.08
CCCCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004763528	0	35	-1.0	-58.20	312.85	4.81	-53.39
CCCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004763529	0	33	-1.0	-45.50	308.42	1.19	-44.31
CCCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004763530	0	33	-1.0	-40.76	301.67	1.95	-38.81
CCCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004763531	0	41	-1.0	-48.94	331.36	2.54	-46.40
CCCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004763532	0	39	-1.0	-49.49	328.84	3.48	-46.01
CCCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004763533	0	38	-1.0	-51.29	319.41	3.12	-48.17
CCCCCS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004763534	0	43	-1.0	-50.67	347.84	5.35	-45.32
CCCCCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004763535	0	40	-1.0	-50.17	323.06	4.26	-45.91
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004763536	0	38	-1.0	-53.52	323.94	3.07	-50.45
CCCCCS(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004763537	0	40	-1.0	-46.48	335.30	4.38	-42.10
CCCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004763538	0	40	-1.0	-51.75	325.47	4.69	-47.06
CCCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004763539	0	39	-1.0	-49.30	329.17	4.44	-44.86
CCCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004763540	0	38	-1.0	-47.44	318.36	3.50	-43.94
CCCCCS(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004763541	0	43	-1.0	-49.85	356.02	3.21	-46.64
CCCCCS(=O)(=O)[N-]C(=O)C1=NOC(CC)=C1C	REAL250004763542	0	38	-1.0	-53.35	327.96	3.17	-50.18
CCCCCS(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004763543	0	40	-1.0	-47.77	334.78	4.59	-43.18
CCCCCS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004763544	0	40	-1.0	-58.76	335.99	2.76	-56.00
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004763544	1	40	-1.0	-48.59	336.21	2.74	-45.85
CCCCCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004763545	0	35	-1.0	-47.89	311.06	1.52	-46.37
CCCCCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004763546	0	32	-1.0	-53.11	287.80	3.27	-49.84
CCCCCS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004763547	0	40	-1.0	-44.85	329.94	0.15	-44.70
CCCCCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=C1	REAL250004763548	0	36	-1.0	-50.97	320.03	4.16	-46.81
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004763549	0	42	0.0	-55.75	337.96	3.87	-51.88
CCCCCS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004763550	0	40	-1.0	-46.29	327.79	2.24	-44.05
CCCCCS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004763551	0	38	-1.0	-50.06	314.17	3.12	-46.94
CCCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004763552	0	38	-1.0	-44.75	325.94	4.10	-40.65
CCCCCS(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004763553	0	40	-1.0	-43.43	329.41	0.51	-42.92
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004763554	0	38	-1.0	-49.39	320.27	0.34	-49.05
CCCCCS(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004763555	0	43	-1.0	-46.81	343.71	2.81	-44.00
CCCCCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004763556	0	30	-1.0	-47.83	290.26	2.33	-45.50
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004763557	0	33	-1.0	-45.27	304.94	3.49	-41.78
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004763558	0	39	-1.0	-50.64	323.05	4.24	-46.40
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004763559	0	39	-1.0	-55.69	335.76	4.01	-51.68
CCCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004763560	0	41	-1.0	-47.19	345.60	3.90	-43.29
CCCCCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004763561	0	38	-1.0	-51.36	310.40	4.35	-47.01
CCCCCS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004763562	0	40	-1.0	-47.19	337.76	4.69	-42.50
CCCCCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004763563	0	37	-1.0	-50.31	314.83	4.13	-46.18
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004763564	0	37	-1.0	-60.12	318.81	3.81	-56.31
CCCCCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004763565	0	42	0.0	-64.57	355.31	4.07	-60.50
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004763566	0	45	0.0	-50.38	351.60	4.39	-45.99
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004763566	1	45	0.0	-40.56	345.37	4.55	-36.01
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004763567	0	40	-1.0	-50.99	340.74	5.76	-45.23
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004763568	0	32	-1.0	-49.63	289.58	-0.84	-50.47
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CC=C2)C=C1	REAL250004763569	0	31	-1.0	-49.49	278.78	3.45	-46.04
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CC=C2)C=C1	REAL250004763570	0	34	-1.0	-49.68	299.09	4.26	-45.42
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)S1	REAL250004763571	0	26	-1.0	-47.53	264.03	-2.51	-50.04
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763572	0	31	-1.0	-45.73	291.74	-1.93	-47.66
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)S1	REAL250004763573	0	29	-1.0	-47.43	280.25	-2.01	-49.44
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763574	0	29	-1.0	-48.45	288.09	-2.95	-51.40
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763575	0	29	-1.0	-48.30	282.85	-1.99	-50.29
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763576	0	29	-1.0	-48.08	285.41	-1.84	-49.92
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763577	0	26	-1.0	-47.06	276.58	-2.87	-49.93
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763578	0	31	-1.0	-46.65	292.19	-2.00	-48.65
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763579	0	31	-1.0	-46.96	293.94	-2.10	-49.06
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763580	0	28	-1.0	-46.21	274.06	-2.64	-48.85
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763581	0	31	-1.0	-46.02	296.51	-1.75	-47.77
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763582	0	28	-1.0	-45.97	275.02	-2.53	-48.50
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)S1	REAL250004763583	0	29	-1.0	-46.52	284.46	-1.76	-48.28
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763584	0	29	-1.0	-48.81	286.46	-3.21	-52.02
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763585	0	29	-1.0	-48.81	286.46	-3.21	-52.02
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763586	0	29	-1.0	-45.56	287.83	-1.97	-47.53
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763587	0	29	-1.0	-48.09	288.19	-1.92	-50.01
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763588	0	29	-1.0	-49.24	283.95	-1.93	-51.17
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C(N)=O)S2)CC1	REAL250004763589	0	29	-1.0	-48.09	283.74	-1.84	-49.93
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763590	0	29	-1.0	-48.07	285.40	-1.84	-49.91
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763591	0	29	-1.0	-48.07	285.41	-1.84	-49.91
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763592	0	25	-1.0	-45.69	253.52	-3.30	-48.99
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)S1	REAL250004763593	0	26	-1.0	-45.83	270.70	-2.47	-48.30
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763594	0	28	-1.0	-41.90	280.05	-2.52	-44.42
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763595	0	27	-1.0	-42.84	285.04	-2.09	-44.93
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763596	0	27	-1.0	-54.95	281.00	-2.22	-57.17
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763597	0	28	-1.0	-45.22	281.49	-2.49	-47.71
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)S1	REAL250004763598	0	26	-1.0	-43.43	270.82	-2.42	-45.85
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763599	0	29	-1.0	-48.07	285.40	-1.84	-49.91
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763600	0	29	-1.0	-48.80	286.46	-3.21	-52.01
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004763601	0	28	-1.0	-49.45	286.90	-1.35	-50.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1C(N)=O	REAL250004763602	0	32	-1.0	-47.77	286.03	-0.91	-48.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=C1C(N)=O	REAL250004763603	0	37	-1.0	-46.03	313.73	-0.33	-46.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1C(N)=O	REAL250004763604	0	35	-1.0	-47.60	302.23	-0.40	-48.00
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004763605	0	35	-1.0	-48.39	304.99	-0.39	-48.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1C(N)=O	REAL250004763606	0	35	-1.0	-48.22	307.40	-0.24	-48.46
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004763607	0	37	-1.0	-46.88	314.18	-0.40	-47.28
CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004763608	0	28	-1.0	-45.92	255.20	-2.51	-48.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1C(N)=O	REAL250004763609	0	37	-1.0	-47.15	315.94	-0.50	-47.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1C(N)=O	REAL250004763610	0	34	-1.0	-46.41	296.06	-1.04	-47.45
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004763611	0	37	-1.0	-46.31	318.51	-0.15	-46.46
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004763612	0	34	-1.0	-46.12	297.01	-0.93	-47.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1C(N)=O	REAL250004763613	0	35	-1.0	-46.64	306.44	-0.15	-46.79
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004763614	0	35	-1.0	-45.98	309.82	-0.37	-46.35
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004763615	0	35	-1.0	-48.50	310.19	-0.33	-48.83
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004763616	0	35	-1.0	-49.53	305.94	-0.33	-49.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1C(N)=O	REAL250004763617	0	35	-1.0	-48.28	305.70	-0.23	-48.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1C(N)=O	REAL250004763618	0	35	-1.0	-48.22	307.42	-0.24	-48.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1C(N)=O	REAL250004763619	0	35	-1.0	-48.26	307.38	-0.23	-48.49
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004763620	0	31	-1.0	-45.90	275.51	-1.70	-47.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1C(N)=O	REAL250004763621	0	35	-1.0	-48.22	307.42	-0.24	-48.46
O=C([N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1)C1CC1	REAL250004763622	0	24	-1.0	-45.49	256.71	1.34	-44.15
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763623	0	29	-1.0	-43.95	284.43	1.93	-42.02
O=C([N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1)C1CCC1	REAL250004763624	0	27	-1.0	-45.50	272.91	1.84	-43.66
CCOCC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763625	0	27	-1.0	-46.58	280.78	0.90	-45.68
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763626	0	27	-1.0	-46.26	275.90	1.86	-44.40
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763627	0	27	-1.0	-46.17	278.09	2.01	-44.16
CSCC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763628	0	24	-1.0	-44.97	269.26	0.99	-43.98
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763629	0	29	-1.0	-44.76	284.87	1.86	-42.90
CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763630	0	20	-1.0	-43.50	225.89	-0.26	-43.76
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763631	0	29	-1.0	-45.05	286.64	1.75	-43.30
CC(C)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763632	0	26	-1.0	-44.32	266.75	1.22	-43.10
CCCCC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763633	0	29	-1.0	-43.98	289.20	2.10	-41.88
CCCC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763634	0	26	-1.0	-44.06	267.70	1.32	-42.74
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763635	0	27	-1.0	-44.69	277.13	2.09	-42.60
COC(C)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763636	0	27	-1.0	-46.89	279.15	0.64	-46.25
COC(C)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763637	0	27	-1.0	-46.89	279.15	0.64	-46.25
C=CCCC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763638	0	27	-1.0	-43.65	280.51	1.88	-41.77
CCC=CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763639	0	27	-1.0	-46.16	280.88	1.93	-44.23
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763640	0	27	-1.0	-47.36	276.63	1.93	-45.43
CC1(C(=O)[N-]S(=O)(=O)C2=CC([N+](=O)[O-])=CS2)CC1	REAL250004763641	0	27	-1.0	-46.22	276.42	2.01	-44.21
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763642	0	27	-1.0	-46.16	278.09	2.01	-44.15
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763643	0	27	-1.0	-46.18	278.09	2.01	-44.17
CCC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763644	0	23	-1.0	-43.68	246.20	0.56	-43.12
O=C([N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1)C1(F)CC1	REAL250004763645	0	24	-1.0	-43.61	263.38	1.39	-42.22
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763646	0	26	-1.0	-40.00	272.73	1.34	-38.66
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763647	0	26	-1.0	-43.65	274.17	1.36	-42.29
O=C([N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1)C1CC1F	REAL250004763648	0	24	-1.0	-41.42	263.51	1.43	-39.99
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763649	0	27	-1.0	-46.16	278.09	2.01	-44.15
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004763650	0	27	-1.0	-46.95	279.14	0.64	-46.31
CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C(C2CC2)=C1	REAL250004763651	0	40	-1.0	-61.05	332.48	2.81	-58.24
CCCCCCOCC(=O)[N-]S(=O)(=O)CC	REAL250004763652	0	36	-1.0	-50.08	308.90	2.42	-47.66
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)S1	REAL250004763653	0	25	-1.0	-49.35	254.91	-2.73	-52.08
CCC1=NOC2=NC=C(C(=O)[N-]S(=O)(=O)CC)C=C12	REAL250004763654	0	31	-1.0	-43.63	285.87	-0.37	-44.00
CCC(OC1=CC=CC=C1C)C(=O)[N-]S(=O)(=O)CC	REAL250004763655	0	37	-1.0	-52.99	310.05	3.74	-49.25
CCS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CS1	REAL250004763656	0	31	-1.0	-53.85	296.97	-0.50	-54.35
CCS(=O)(=O)[N-]C(=O)CCCNC(=O)C1=CC=CC=C1	REAL250004763657	0	37	-1.0	-50.41	326.32	1.29	-49.12
CCC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004763658	0	36	-1.0	-47.73	312.63	4.29	-43.44
CCS(=O)(=O)[N-]C(=O)C1=CC=C(S(C)=O)C=C1	REAL250004763659	0	29	-1.0	-59.58	278.16	0.06	-59.52
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCCOC2=C1	REAL250004763660	0	33	-1.0	-52.64	288.75	1.43	-51.21
CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC(F)=CC=C2O1	REAL250004763661	0	30	-1.0	-48.93	279.71	2.45	-46.48
CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC(F)=C2O1	REAL250004763662	0	30	-1.0	-54.77	279.64	2.45	-52.32
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=N2)C=C1	REAL250004763663	0	31	-1.0	-53.58	284.25	2.67	-50.91
CCS(=O)(=O)[N-]C(=O)CCN1C(C)=CSC1=O	REAL250004763664	0	30	-1.0	-51.19	282.19	0.55	-50.64
CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)COC2=C1	REAL250004763665	0	30	-1.0	-51.33	276.62	-1.28	-52.61
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCC(=O)NC2=C1	REAL250004763666	0	30	-1.0	-50.63	276.67	-1.30	-51.93
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(F)=C1	REAL250004763667	0	28	-1.0	-50.97	261.59	0.85	-50.12
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCC2=O)C=C1	REAL250004763668	0	35	-1.0	-57.71	303.59	2.60	-55.11
CCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004763669	0	30	-1.0	-59.72	275.17	-2.46	-62.18
CCS(=O)(=O)[N-]C(=O)COC1=C(C)C=C(C)C=C1C	REAL250004763670	0	37	-1.0	-52.59	320.47	3.96	-48.63
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)OC)C=C1	REAL250004763671	0	34	-1.0	-50.39	313.01	3.22	-47.17
CCS(=O)(=O)[N-]C(=O)COC1=CC=C(C(C)C)C(C)=C1	REAL250004763672	0	40	-1.0	-51.69	334.89	4.29	-47.40
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004763673	0	27	-1.0	-49.15	262.25	2.47	-46.68
CCC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CC)=C1	REAL250004763674	0	34	-1.0	-51.90	300.16	3.28	-48.62
CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCOC2=C1	REAL250004763675	0	33	-1.0	-51.37	292.85	1.20	-50.17
CCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1	REAL250004763676	0	31	-1.0	-51.44	278.67	2.51	-48.93
CCC1=CC=C(C(=O)CCC(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004763677	0	38	-1.0	-47.89	332.85	4.11	-43.78
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC	REAL250004763678	0	31	-1.0	-52.78	276.66	1.40	-51.38
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C([N+](=O)[O-])=C1	REAL250004763679	0	29	-1.0	-52.98	270.12	2.64	-50.34
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(OC)C=C1	REAL250004763680	0	34	-1.0	-47.85	299.25	2.15	-45.70
CCS(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004763681	0	31	-1.0	-61.87	280.09	3.06	-58.81
CCS(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004763682	0	26	-1.0	-55.10	252.22	-0.60	-55.70
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(F)C=C2S1	REAL250004763683	0	27	-1.0	-48.78	270.56	2.87	-45.91
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004763684	0	34	-1.0	-50.82	301.15	4.00	-46.82
CCS(=O)(=O)[N-]C(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL250004763685	0	30	-1.0	-55.68	291.73	2.10	-53.58
CCS(=O)(=O)[N-]C(=O)C=CC1=CC(C)=CC=C1OC	REAL250004763686	0	35	-1.0	-56.11	308.02	2.59	-53.52
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C(F)=C1	REAL250004763687	0	31	-1.0	-48.92	284.08	1.42	-47.50
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2N=CC=C2C)C=C1	REAL250004763688	0	34	-1.0	-52.63	303.19	3.06	-49.57
CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(C)=C1	REAL250004763689	0	34	-1.0	-52.77	296.30	3.10	-49.67
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004763690	0	29	-1.0	-52.87	274.11	1.65	-51.22
CCS(=O)(=O)[N-]C(=O)C=CC1=CC(OC)=CC(OC)=C1	REAL250004763691	0	36	-1.0	-52.53	317.21	1.16	-51.37
CCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=C2)=NN1	REAL250004763692	0	31	-1.0	-47.68	286.76	1.33	-46.35
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(OC)=C1	REAL250004763693	0	31	-1.0	-52.68	275.49	1.49	-51.19
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1F	REAL250004763694	0	24	-1.0	-52.04	247.25	2.03	-50.01
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004763695	0	36	-1.0	-52.19	311.85	4.46	-47.73
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(N)=O)C=C1	REAL250004763696	0	32	-1.0	-57.71	293.96	-1.12	-58.83
CCS(=O)(=O)[N-]C(=O)CCC1=CC(C(C)=O)=C(C)O1	REAL250004763697	0	35	-1.0	-47.41	314.46	2.38	-45.03
CCS(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004763698	0	29	-1.0	-53.46	273.25	-0.22	-53.68
CCN1C=C(C(=O)[N-]S(=O)(=O)CC)C2=CC=CC=C21	REAL250004763699	0	34	-1.0	-61.63	302.09	3.98	-57.65
CCS(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C2C1=O	REAL250004763700	0	31	-1.0	-60.10	290.22	-0.31	-60.41
CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CN1C	REAL250004763701	0	30	-1.0	-49.84	272.94	1.76	-48.08
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C2CC2C)O1	REAL250004763702	0	35	-1.0	-52.18	311.02	3.70	-48.48
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=CC=CC=C21	REAL250004763703	0	33	-1.0	-52.21	291.03	4.17	-48.04
CCS(=O)(=O)[N-]C(=O)C1=CC=C(Br)C=C1	REAL250004763704	0	24	-1.0	-47.38	247.25	2.08	-45.30
CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CS1	REAL250004763705	0	29	-1.0	-48.49	280.85	1.76	-46.73
CCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004763706	0	29	-1.0	-57.07	268.07	1.72	-55.35
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004763707	0	36	-1.0	-52.23	302.08	3.78	-48.45
CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004763708	0	26	-1.0	-43.36	254.14	2.13	-41.23
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C=C1	REAL250004763709	0	27	-1.0	-45.97	264.65	2.46	-43.51
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004763710	0	27	-1.0	-50.13	265.00	2.47	-47.66
CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL250004763711	0	26	-1.0	-55.95	267.20	3.04	-52.91
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C([N+](=O)[O-])C=C1	REAL250004763712	0	30	-1.0	-47.18	286.44	3.22	-43.96
CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1Cl	REAL250004763713	0	24	-1.0	-46.77	255.21	2.44	-44.33
CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(Cl)=C1	REAL250004763714	0	24	-1.0	-46.06	257.85	2.43	-43.63
CCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004763715	0	31	-1.0	-59.61	282.23	0.37	-59.24
CCS(=O)(=O)[N-]C(=O)CCCC1=CNC2=CC=CC=C12	REAL250004763716	0	37	-1.0	-53.15	323.15	3.69	-49.46
CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004763717	0	31	-1.0	-53.57	280.25	2.10	-51.47
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004763718	0	33	-1.0	-52.17	286.12	3.38	-48.79
CCS(=O)(=O)[N-]C(=O)CC12CC3CC(CC(C3)C1)C2	REAL250004763719	0	41	-1.0	-48.75	303.28	3.86	-44.89
CCS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CSC=C1	REAL250004763720	0	31	-1.0	-55.15	296.16	-0.59	-55.74
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004763721	0	30	-1.0	-45.44	276.16	2.92	-42.52
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1F	REAL250004763722	0	28	-1.0	-54.94	259.91	0.82	-54.12
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004763723	0	27	-1.0	-53.01	264.15	2.80	-50.21
CCS(=O)(=O)[N-]C(=O)CC(C)NC(=O)C1=CC=CC=C1	REAL250004763724	0	37	-1.0	-54.63	324.18	1.63	-53.00
CCS(=O)(=O)[N-]C(=O)COC1=CC=C(C(C)C)C=C1	REAL250004763725	0	37	-1.0	-50.96	317.46	3.76	-47.20
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(NC(C)=O)C=C1	REAL250004763726	0	34	-1.0	-54.23	304.72	0.92	-53.31
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C(C)(C)C	REAL250004763727	0	40	-1.0	-51.46	328.43	4.36	-47.10
CCS(=O)(=O)[N-]C(=O)C1=CN2C=CC(C)=CC2=N1	REAL250004763728	0	30	-1.0	-60.44	275.96	2.44	-58.00
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL250004763729	0	32	-1.0	-49.76	286.69	4.24	-45.52
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(COC)=C1	REAL250004763730	0	31	-1.0	-54.80	281.03	1.18	-53.62
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N2C=CC=C2)=C1	REAL250004763731	0	35	-1.0	-53.49	307.99	5.00	-48.49
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CC=N2)C=C1	REAL250004763732	0	34	-1.0	-58.02	309.74	3.11	-54.91
CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2S1	REAL250004763733	0	29	-1.0	-50.32	271.30	2.89	-47.43
CCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(C)C=C2S1	REAL250004763734	0	32	-1.0	-49.92	292.59	3.55	-46.37
CCS(=O)(=O)[N-]C(=O)C(C)N1C(=O)OC2=CC=CC=C21	REAL250004763735	0	33	-1.0	-62.44	296.15	2.74	-59.70
CCS(=O)(=O)[N-]C(=O)CN1C(=O)N(C)C2=CC=CC=C21	REAL250004763736	0	34	-1.0	-60.36	307.93	2.79	-57.57
CCS(=O)(=O)[N-]C(=O)C1CCN(S(C)(=O)=O)CC1	REAL250004763737	0	35	-1.0	-59.71	304.87	-1.95	-61.66
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC2=CC=CN=C12	REAL250004763738	0	33	-1.0	-61.48	299.09	3.10	-58.38
CCS(=O)(=O)[N-]C(=O)C1=CC=C(SC(F)F)C=C1	REAL250004763739	0	28	-1.0	-50.95	275.62	2.71	-48.24
CCS(=O)(=O)[N-]C(=O)C1=C(C)N2N=C(C)C=C2N=C1	REAL250004763740	0	32	-1.0	-46.27	290.84	1.23	-45.04
CCS(=O)(=O)[N-]C(=O)C1=C2C(C)=NN(C)C2=NC(C)=C1	REAL250004763741	0	35	-1.0	-49.37	307.05	1.48	-47.89
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004763742	0	25	-1.0	-49.56	249.56	0.28	-49.28
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(NC(C)=O)C=C1	REAL250004763743	0	35	-1.0	-57.71	314.55	1.46	-56.25
CCS(=O)(=O)[N-]C(=O)C1=CN(CC2=CC=CC=C2)N=N1	REAL250004763744	0	33	-1.0	-52.84	306.79	1.52	-51.32
CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004763745	0	32	-1.0	-51.06	285.71	0.66	-50.40
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1OC	REAL250004763746	0	36	-1.0	-52.01	319.34	2.18	-49.83
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)CCN2C(C)=O	REAL250004763747	0	35	-1.0	-52.63	302.45	2.35	-50.28
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(OC(C)C2)C(OC)=C1	REAL250004763748	0	36	-1.0	-51.91	312.45	1.35	-50.56
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004763749	0	25	-1.0	-50.33	247.10	1.83	-48.50
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(F)(F)F)C=C1	REAL250004763750	0	30	-1.0	-44.93	287.08	3.04	-41.89
CCS(=O)(=O)[N-]C(=O)C1C(C=C(C)C)C1(C)C	REAL250004763751	0	37	-1.0	-50.05	303.25	3.37	-46.68
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(OC)=C1	REAL250004763752	0	34	-1.0	-49.42	299.25	2.15	-47.27
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004763753	0	33	-1.0	-48.11	291.15	3.51	-44.60
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2=CC=CC=C2)N=C1	REAL250004763754	0	34	-1.0	-52.12	301.28	2.93	-49.19
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)C(Cl)=C1	REAL250004763755	0	33	-1.0	-46.74	305.21	3.94	-42.80
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1	REAL250004763756	0	31	-1.0	-48.71	277.85	1.34	-47.37
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004763757	0	27	-1.0	-50.74	251.99	0.14	-50.60
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(Br)=C1	REAL250004763758	0	23	-1.0	-45.47	242.27	0.28	-45.19
CCS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1Cl	REAL250004763759	0	27	-1.0	-50.93	267.70	2.50	-48.43
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1Cl	REAL250004763760	0	24	-1.0	-47.98	255.22	2.44	-45.54
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC(Cl)=C1	REAL250004763761	0	24	-1.0	-45.30	259.42	2.47	-42.83
CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC(OC)=C1	REAL250004763762	0	32	-1.0	-54.87	284.90	0.08	-54.79
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)C=C1	REAL250004763763	0	34	-1.0	-52.65	300.06	4.88	-47.77
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1	REAL250004763764	0	27	-1.0	-45.37	265.07	2.56	-42.81
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004763765	0	31	-1.0	-51.15	277.23	1.71	-49.44
CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL250004763766	0	29	-1.0	-43.64	270.11	2.64	-41.00
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1Cl	REAL250004763767	0	27	-1.0	-45.51	279.31	2.99	-42.52
CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=C(F)C=C1	REAL250004763768	0	32	-1.0	-45.66	296.36	2.74	-42.92
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1OC	REAL250004763769	0	34	-1.0	-52.01	298.07	2.21	-49.80
CCC1=CC=C2C(CC(=O)[N-]S(=O)(=O)CC)=COC2=C1	REAL250004763770	0	36	-1.0	-51.58	319.12	3.85	-47.73
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C(C)=O)=C1	REAL250004763771	0	33	-1.0	-60.07	297.75	2.23	-57.84
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C(C)C	REAL250004763772	0	37	-1.0	-52.86	315.88	3.81	-49.05
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(C)=C1	REAL250004763773	0	33	-1.0	-49.99	286.76	3.25	-46.74
CCS(=O)(=O)[N-]C(=O)C=CC1=NC2=CC=CC=C2S1	REAL250004763774	0	30	-1.0	-51.51	293.19	2.29	-49.22
CCS(=O)(=O)[N-]C(=O)COC1=C(C)C=CC=C1C	REAL250004763775	0	34	-1.0	-52.85	299.01	3.30	-49.55
CCS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CO1	REAL250004763776	0	31	-1.0	-53.84	289.05	-1.49	-55.33
CCS(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004763777	0	27	-1.0	-54.88	260.18	2.70	-52.18
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C#N	REAL250004763778	0	29	-1.0	-57.98	277.10	2.78	-55.20
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)C=C1C	REAL250004763779	0	36	-1.0	-48.11	306.49	3.99	-44.12
CCS(=O)(=O)[N-]C(=O)C1=NC(SC)=NC=C1Cl	REAL250004763780	0	26	-1.0	-48.98	272.50	0.36	-48.62
CCS(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1C	REAL250004763781	0	36	-1.0	-50.13	310.60	1.58	-48.55
CCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1C	REAL250004763782	0	33	-1.0	-52.58	290.23	0.83	-51.75
CCS(=O)(=O)[N-]C(=O)CNC(=O)NC1=CC=CC=C1	REAL250004763783	0	33	-1.0	-46.69	297.44	-0.91	-47.60
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCCC2=C1	REAL250004763784	0	33	-1.0	-51.33	294.16	2.42	-48.91
CCS(=O)(=O)[N-]C(=O)C=CC1=CC2=CC=CC=C2O1	REAL250004763785	0	31	-1.0	-51.66	288.49	3.14	-48.52
CCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)C=NN2C(C)C	REAL250004763786	0	35	-1.0	-48.60	313.03	2.17	-46.43
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCOCC2)N=C1	REAL250004763787	0	36	-1.0	-49.59	307.60	-0.33	-49.92
CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C1=CC=CS1	REAL250004763788	0	31	-1.0	-47.05	295.39	-0.30	-47.35
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(S1)N(C)N=C2C	REAL250004763789	0	30	-1.0	-50.95	288.69	1.08	-49.87
CCS(=O)(=O)[N-]C(=O)CCN1N=C(C)C=C1C	REAL250004763790	0	33	-1.0	-48.10	293.28	1.10	-47.00
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=NC=N2)C=C1	REAL250004763791	0	33	-1.0	-59.91	304.49	4.55	-55.36
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1Cl	REAL250004763792	0	30	-1.0	-49.41	282.42	3.22	-46.19
CCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL250004763793	0	32	-1.0	-48.30	292.40	1.19	-47.11
CCS(=O)(=O)[N-]C(=O)CCCNC(=O)C(C)(C)C	REAL250004763794	0	39	-1.0	-48.71	329.37	0.22	-48.49
CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C(C)(C)C	REAL250004763795	0	36	-1.0	-45.91	306.29	-0.37	-46.28
CCS(=O)(=O)[N-]C(=O)CCNC(=O)C(C)(C)C	REAL250004763796	0	36	-1.0	-53.99	307.87	-0.57	-54.56
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)N=C1	REAL250004763797	0	26	-1.0	-43.18	260.63	0.70	-42.48
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250004763798	0	26	-1.0	-47.20	260.68	0.53	-46.67
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)S1	REAL250004763799	0	27	-1.0	-47.31	274.17	1.20	-46.11
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NC(C)=NO2)C=C1	REAL250004763800	0	32	-1.0	-48.09	298.32	0.84	-47.25
CCS(=O)(=O)[N-]C(=O)C1=CC(SC)=CC=C1C	REAL250004763801	0	31	-1.0	-52.06	282.16	3.09	-48.97
CCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)C=C(C)N2N=C1	REAL250004763802	0	32	-1.0	-66.81	292.72	1.49	-65.32
CCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004763803	0	26	-1.0	-65.07	249.67	0.30	-64.77
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(OC)=C1	REAL250004763804	0	32	-1.0	-52.53	284.58	0.68	-51.85
CCS(=O)(=O)[N-]C(=O)CC1=C(Cl)C=CC=C1Cl	REAL250004763805	0	27	-1.0	-49.12	276.46	2.89	-46.23
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(F)(F)F)=C1	REAL250004763806	0	30	-1.0	-46.95	287.08	3.03	-43.92
CCS(=O)(=O)[N-]C(=O)COC1=CC=C(Cl)C=C1C	REAL250004763807	0	31	-1.0	-48.17	294.06	3.06	-45.11
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(Cl)=C1	REAL250004763808	0	28	-1.0	-49.63	275.00	3.07	-46.56
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(OC)C=C1OC	REAL250004763809	0	36	-1.0	-55.75	315.38	1.20	-54.55
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(OC)=C1	REAL250004763810	0	32	-1.0	-52.23	287.75	1.85	-50.38
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1[N+](=O)[O-]	REAL250004763811	0	30	-1.0	-61.48	281.27	3.05	-58.43
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)(F)F)C=C1	REAL250004763812	0	28	-1.0	-46.99	271.86	1.27	-45.72
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C	REAL250004763813	0	31	-1.0	-51.79	277.34	2.55	-49.24
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1=O	REAL250004763814	0	29	-1.0	-58.31	273.25	2.94	-55.37
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C([N+](=O)[O-])=C1	REAL250004763815	0	30	-1.0	-53.43	281.36	2.21	-51.22
CCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1C	REAL250004763816	0	29	-1.0	-48.67	264.21	2.58	-46.09
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1[N+](=O)[O-]	REAL250004763817	0	29	-1.0	-57.85	269.03	2.38	-55.47
CCS(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004763818	0	27	-1.0	-46.88	261.99	0.74	-46.14
CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1	REAL250004763819	0	31	-1.0	-52.44	275.12	2.40	-50.04
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=C1	REAL250004763820	0	31	-1.0	-50.79	277.85	1.34	-49.45
CCS(=O)(=O)[N-]C(=O)CSC1=CC=C(F)C=C1	REAL250004763821	0	28	-1.0	-46.03	273.27	2.58	-43.45
CCS(=O)(=O)[N-]C(=O)C1=CSC2=C1CCCC2	REAL250004763822	0	31	-1.0	-53.64	276.75	2.92	-50.72
CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004763823	0	30	-1.0	-48.46	281.47	2.72	-45.74
CCS(=O)(=O)[N-]C(=O)CCSC1=CC=C(F)C=C1	REAL250004763824	0	31	-1.0	-44.88	294.94	3.37	-41.51
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CC)S1	REAL250004763825	0	30	-1.0	-52.39	278.78	2.52	-49.87
CCS(=O)(=O)[N-]C(=O)CSC1=CC=CC=C1Cl	REAL250004763826	0	28	-1.0	-50.06	281.88	2.97	-47.09
CCS(=O)(=O)[N-]C(=O)CSC1=CC=C(C)C=C1	REAL250004763827	0	31	-1.0	-48.76	288.27	3.19	-45.57
CCS(=O)(=O)[N-]C(=O)CC1=COC2=CC(C)=C(C)C=C12	REAL250004763828	0	36	-1.0	-53.31	314.57	3.61	-49.70
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCCOC2=C1	REAL250004763829	0	34	-1.0	-52.45	302.75	1.72	-50.73
CCCC1=C(CC)C=C(C(=O)[N-]S(=O)(=O)CC)S1	REAL250004763830	0	36	-1.0	-52.15	320.02	3.98	-48.17
CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(C)=C(C)C2=C1	REAL250004763831	0	34	-1.0	-57.74	298.64	2.69	-55.05
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004763832	0	30	-1.0	-51.78	271.73	1.96	-49.82
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC)=C1	REAL250004763833	0	30	-1.0	-52.76	277.79	2.46	-50.30
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(Cl)=C1	REAL250004763834	0	28	-1.0	-50.44	273.99	2.35	-48.09
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(N(C)C)C=C1	REAL250004763835	0	36	-1.0	-53.32	310.48	2.98	-50.34
CCS(=O)(=O)[N-]C(=O)CN1C(=O)COC2=CC=CC=C21	REAL250004763836	0	33	-1.0	-57.74	294.84	0.83	-56.91
CCS(=O)(=O)[N-]C(=O)CN1C(=O)C=NC2=CC=CC=C21	REAL250004763837	0	32	-1.0	-56.00	290.75	0.81	-55.19
CCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(=O)C2CC2)C=C1	REAL250004763838	0	35	-1.0	-56.29	312.75	1.96	-54.33
CCS(=O)(=O)[N-]C(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL250004763839	0	34	-1.0	-51.51	311.79	3.03	-48.48
CCS(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004763840	0	30	-1.0	-58.00	275.08	-0.51	-58.51
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)S1	REAL250004763841	0	26	-1.0	-48.82	260.98	0.97	-47.85
CCS(=O)(=O)[N-]C(=O)CC1=CC(Cl)=CC=C1OC	REAL250004763842	0	31	-1.0	-50.41	293.38	1.91	-48.50
CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004763843	0	24	-1.0	-50.80	247.24	2.04	-48.76
CCS(=O)(=O)[N-]C(=O)C1CCCN(C(N)=O)C1	REAL250004763844	0	33	-1.0	-54.67	278.20	-2.16	-56.83
CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(C#N)C=C1	REAL250004763845	0	32	-1.0	-49.45	295.69	2.83	-46.62
CCS(=O)(=O)[N-]C(=O)CCN1C=CC2=CC=CC=C21	REAL250004763846	0	34	-1.0	-46.61	302.55	4.04	-42.57
CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(F)C=C1	REAL250004763847	0	31	-1.0	-48.92	281.30	2.49	-46.43
CCS(=O)(=O)[N-]C(=O)CCSC1=CC=C(C)C=C1	REAL250004763848	0	34	-1.0	-47.22	309.94	3.98	-43.24
CCCCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004763849	0	37	-1.0	-50.63	320.23	3.29	-47.34
CCS(=O)(=O)[N-]C(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004763850	0	29	-1.0	-44.62	276.56	2.71	-41.91
CCS(=O)(=O)[N-]C(=O)COC1=CC=C(OC)C=C1	REAL250004763851	0	32	-1.0	-50.95	286.76	1.12	-49.83
CCS(=O)(=O)[N-]C(=O)CCC1=NC2=CC=CC=C2S1	REAL250004763852	0	32	-1.0	-50.50	301.41	2.27	-48.23
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004763853	0	31	-1.0	-51.51	275.81	3.08	-48.43
CCOC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC	REAL250004763854	0	35	-1.0	-56.56	308.48	2.85	-53.71
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(Cl)=C1	REAL250004763855	0	28	-1.0	-47.46	280.84	3.12	-44.34
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(C)C)=C1	REAL250004763856	0	37	-1.0	-54.95	318.90	3.17	-51.78
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCCC2)S1	REAL250004763857	0	34	-1.0	-53.08	298.05	3.61	-49.47
CCS(=O)(=O)[N-]C(=O)CCC1=CNC2=CC=CC=C12	REAL250004763858	0	34	-1.0	-51.78	301.65	2.90	-48.88
CCS(=O)(=O)[N-]C(=O)C1=CSC2=C1CCC(C)C2	REAL250004763859	0	34	-1.0	-53.15	297.58	3.53	-49.62
CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=C(C)C=C1	REAL250004763860	0	35	-1.0	-48.16	311.37	3.35	-44.81
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C)=C1	REAL250004763861	0	31	-1.0	-51.96	278.67	2.51	-49.45
CCS(=O)(=O)[N-]C(=O)COC1=CC(C)=CC(C)=C1	REAL250004763862	0	34	-1.0	-52.22	300.08	3.17	-49.05
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1OC	REAL250004763863	0	32	-1.0	-57.02	286.51	1.59	-55.43
CCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C(C)=C1	REAL250004763864	0	34	-1.0	-52.25	295.66	3.05	-49.20
CCS(=O)(=O)[N-]C(=O)COC1=CC(C)=CC=C1C(C)C	REAL250004763865	0	40	-1.0	-53.04	337.28	4.47	-48.57
CCS(=O)(=O)[N-]C(=O)CCOC1=CC=C(C)C=C1	REAL250004763866	0	34	-1.0	-47.03	299.62	2.35	-44.68
CCC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004763867	0	34	-1.0	-51.13	300.15	3.28	-47.85
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C#N	REAL250004763868	0	29	-1.0	-58.87	277.49	2.24	-56.63
CCS(=O)(=O)[N-]C(=O)CSCC1=CC=C(F)C=C1	REAL250004763869	0	31	-1.0	-48.74	299.18	3.48	-45.26
CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C2=CC=CC=C2)=N1	REAL250004763870	0	33	-1.0	-54.22	303.94	0.55	-53.67
CCS(=O)(=O)[N-]C(=O)C1=CC=C(S(C)(=O)=O)C=C1	REAL250004763871	0	30	-1.0	-56.78	286.60	-1.00	-57.78
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CSC)C=C1	REAL250004763872	0	31	-1.0	-52.79	292.08	3.35	-49.44
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004763873	0	29	-1.0	-63.03	274.27	1.62	-61.41
CCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004763874	0	28	-1.0	-48.34	263.67	1.89	-46.45
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC(C)C2)S1	REAL250004763875	0	34	-1.0	-52.53	301.57	3.61	-48.92
CCN1N=NC2=CC(C(=O)[N-]S(=O)(=O)CC)=CC=C21	REAL250004763876	0	32	-1.0	-53.78	291.71	0.80	-52.98
CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004763877	0	21	-1.0	-46.24	234.16	1.01	-45.23
CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=C(C)C=C1	REAL250004763878	0	37	-1.0	-50.23	321.11	3.11	-47.12
CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(Cl)=C1	REAL250004763879	0	31	-1.0	-49.73	291.63	2.94	-46.79
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004763880	0	31	-1.0	-51.23	279.68	3.22	-48.01
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C(C)=C1	REAL250004763881	0	37	-1.0	-58.18	302.34	3.08	-55.10
CCS(=O)(=O)[N-]C(=O)C1CCN(C(C)=O)CC1	REAL250004763882	0	34	-1.0	-53.84	285.83	0.44	-53.40
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C(Cl)=C1	REAL250004763883	0	31	-1.0	-49.66	293.69	3.65	-46.01
CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)N=C1C	REAL250004763884	0	33	-1.0	-52.10	301.38	1.52	-50.58
CCS(=O)(=O)[N-]C(=O)CCCN1C(=O)CNC1=O	REAL250004763885	0	32	-1.0	-57.72	291.24	-2.23	-59.95
CCS(=O)(=O)[N-]C(=O)C1=CN2C(=N1)C=CC=C2C	REAL250004763886	0	30	-1.0	-61.24	275.28	2.28	-58.96
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004763887	0	30	-1.0	-68.63	274.99	-2.45	-71.08
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCCCC2)C=C1	REAL250004763888	0	40	-1.0	-51.74	327.76	5.26	-46.48
CCS(=O)(=O)[N-]C(=O)CC1=CC(C(C)=O)=CC=C1OC	REAL250004763889	0	36	-1.0	-58.82	316.92	1.80	-57.02
CCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCCCC2=C1	REAL250004763890	0	37	-1.0	-50.05	311.04	4.53	-45.52
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004763891	0	31	-1.0	-54.39	271.52	3.37	-51.02
CCS(=O)(=O)[N-]C(=O)CCC1=C(C)ON=C1C	REAL250004763892	0	32	-1.0	-46.06	286.87	1.61	-44.45
CCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)C=C1	REAL250004763893	0	31	-1.0	-52.67	281.02	1.19	-51.48
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(F)=CC=C2S1	REAL250004763894	0	27	-1.0	-49.68	270.56	2.87	-46.81
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004763895	0	28	-1.0	-53.84	260.45	-1.75	-55.59
CCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCCC2=C1	REAL250004763896	0	34	-1.0	-50.39	293.86	3.95	-46.44
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004763897	0	30	-1.0	-50.76	275.31	2.88	-47.88
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2F)O1	REAL250004763898	0	31	-1.0	-57.28	296.33	3.23	-54.05
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1OC	REAL250004763899	0	35	-1.0	-52.22	306.44	1.59	-50.63
CCS(=O)(=O)[N-]C(=O)C1=CC=C(NC)C([N+](=O)[O-])=C1	REAL250004763900	0	31	-1.0	-53.67	283.67	1.12	-52.55
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(C)C)C=C1	REAL250004763901	0	37	-1.0	-50.63	318.41	4.47	-46.16
CCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1C	REAL250004763902	0	34	-1.0	-51.61	298.74	3.22	-48.39
CCCC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC)=C1	REAL250004763903	0	33	-1.0	-52.46	299.29	3.22	-49.24
CCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C2C1=O	REAL250004763904	0	32	-1.0	-65.58	295.16	1.11	-64.47
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=C(Cl)N1C	REAL250004763905	0	25	-1.0	-44.73	262.82	2.17	-42.56
CCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004763906	0	34	-1.0	-50.24	282.35	4.25	-45.99
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(N2C=NN=N2)C=C1	REAL250004763907	0	32	-1.0	-50.06	296.63	2.22	-47.84
CCS(=O)(=O)[N-]C(=O)C1=CSC(NC(C)=O)=N1	REAL250004763908	0	27	-1.0	-56.37	268.33	-1.65	-58.02
CCS(=O)(=O)[N-]C(=O)C1=CSC([N-]C(C)=O)=N1	REAL250004763908	1	26	-2.0	-105.15	265.05	-2.77	-107.92
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)C)C=C1	REAL250004763909	0	34	-1.0	-50.87	295.14	2.33	-48.54
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004763910	0	27	-1.0	-52.89	255.44	1.74	-51.15
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(C)C)C=C1	REAL250004763911	0	37	-1.0	-50.56	318.83	3.20	-47.36
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004763912	0	34	-1.0	-54.08	288.67	3.95	-50.13
CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004763913	0	33	-1.0	-47.33	283.18	3.25	-44.08
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C=C1	REAL250004763914	0	28	-1.0	-51.84	265.12	1.05	-50.79
CCS(=O)(=O)[N-]C(=O)COC1=CC(C)=CC=C1Cl	REAL250004763915	0	31	-1.0	-52.98	294.70	3.04	-49.94
CCS(=O)(=O)[N-]C(=O)COC1=CC=C2CCCC2=C1	REAL250004763916	0	35	-1.0	-52.39	302.82	3.74	-48.65
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)S1	REAL250004763917	0	31	-1.0	-52.84	280.76	3.01	-49.83
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004763918	0	28	-1.0	-52.82	263.04	2.40	-50.42
CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC=C2O1	REAL250004763919	0	30	-1.0	-53.76	273.20	2.39	-51.37
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)C=C1	REAL250004763920	0	30	-1.0	-48.32	280.72	2.13	-46.19
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004763921	0	34	-1.0	-48.50	299.70	2.27	-46.23
CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC(OC)=CC=C2O1	REAL250004763922	0	34	-1.0	-52.34	302.76	1.67	-50.67
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004763923	0	31	-1.0	-51.13	279.67	3.23	-47.90
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(OC)C=C2C=C1	REAL250004763924	0	34	-1.0	-53.01	301.49	3.02	-49.99
CCS(=O)(=O)[N-]C(=O)CCC1=NC2=CC=CC=C2O1	REAL250004763925	0	32	-1.0	-50.35	292.07	-0.18	-50.53
CCS(=O)(=O)[N-]C(=O)CC1OC2=CC=CC=C2NC1=O	REAL250004763926	0	33	-1.0	-53.14	296.67	0.04	-53.10
CCS(=O)(=O)[N-]C(=O)CN1CCCS1(=O)=O	REAL250004763927	0	29	-1.0	-60.59	270.94	-3.14	-63.73
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(OC(C)C)C=C1	REAL250004763928	0	38	-1.0	-51.18	327.45	3.42	-47.76
CCCOC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004763929	0	38	-1.0	-50.80	331.04	3.59	-47.21
CCS(=O)(=O)[N-]C(=O)CCS(=O)(=O)C1CCCC1	REAL250004763930	0	36	-1.0	-50.69	316.79	-0.47	-51.16
CCS(=O)(=O)[N-]C(=O)CC1=CN2C=CC=CC2=N1	REAL250004763931	0	30	-1.0	-63.30	274.45	2.65	-60.65
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)NC)C=C1	REAL250004763932	0	35	-1.0	-54.22	314.67	0.84	-53.38
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004763933	0	28	-1.0	-63.34	260.47	-1.75	-65.09
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004763934	0	32	-1.0	-50.68	290.13	2.29	-48.39
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004763935	0	32	-1.0	-59.37	288.05	3.36	-56.01
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1COC	REAL250004763936	0	31	-1.0	-50.92	273.84	1.32	-49.60
CCCC1=C(C(=O)[N-]S(=O)(=O)CC)C=NN1C	REAL250004763937	0	33	-1.0	-52.74	289.75	1.11	-51.63
CCS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)N(C)N=C1	REAL250004763938	0	27	-1.0	-48.52	259.36	-0.13	-48.65
CCN1N=C(C(C)C)C=C1C(=O)[N-]S(=O)(=O)CC	REAL250004763939	0	36	-1.0	-49.19	308.93	2.33	-46.86
CCS(=O)(=O)[N-]C(=O)C1COC2=CC=C(OC)C=C2C1	REAL250004763940	0	36	-1.0	-47.72	308.76	1.16	-46.56
CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2F)C=C1	REAL250004763941	0	31	-1.0	-64.58	290.08	2.64	-61.94
CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=C(F)C=C2)C=C1	REAL250004763942	0	31	-1.0	-56.38	291.99	2.56	-53.82
CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250004763943	0	31	-1.0	-59.07	285.58	2.49	-56.58
CCS(=O)(=O)[N-]C(=O)CCCOCCC1=CC=CC=C1	REAL250004763944	0	40	-1.0	-49.79	346.76	3.69	-46.10
CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL250004763945	0	35	-1.0	-51.92	301.33	1.57	-50.35
CCS(=O)(=O)[N-]C(=O)C1=C(N2C=NN=N2)C=CS1	REAL250004763946	0	26	-1.0	-63.84	258.81	0.85	-62.99
CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C2=CC=CC=C2N1	REAL250004763947	0	28	-1.0	-50.27	273.97	1.69	-48.58
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCC(C)=N2)C=C1	REAL250004763948	0	36	-1.0	-57.74	316.01	2.92	-54.82
CCS(=O)(=O)[N-]C(=O)C1=CC=C(SC(C)C)C=C1	REAL250004763949	0	34	-1.0	-50.59	303.85	3.85	-46.74
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL250004763950	0	30	-1.0	-51.16	291.75	2.28	-48.88
CCS(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004763951	0	26	-1.0	-49.13	258.73	0.21	-48.92
CCS(=O)(=O)[N-]C(=O)C1=C2NC(C)=C(C)C2=CC=C1	REAL250004763952	0	34	-1.0	-54.52	296.46	2.81	-51.71
CCS(=O)(=O)[N-]C(=O)C1CCCC(C(F)(F)F)C1	REAL250004763953	0	33	-1.0	-45.85	281.36	2.32	-43.53
CCS(=O)(=O)[N-]C(=O)C1=C(C)OC2=CC=C(OC)C=C21	REAL250004763954	0	34	-1.0	-59.42	306.88	1.76	-57.66
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC(C)=N2)C=C1	REAL250004763955	0	34	-1.0	-54.07	306.18	3.26	-50.81
CCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(=O)OC)C=C1	REAL250004763956	0	32	-1.0	-55.44	293.06	-0.31	-55.75
CCS(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004763957	0	27	-1.0	-43.73	263.43	-0.44	-44.17
CCS(=O)(=O)[N-]C(=O)COCCOC1=CC=CC=C1	REAL250004763958	0	35	-1.0	-55.87	312.74	2.07	-53.80
CCS(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004763959	0	35	-1.0	-48.56	300.94	-0.45	-49.01
CCN1CCN(CC(=O)[N-]S(=O)(=O)CC)C(=O)C1=O	REAL250004763960	0	35	-1.0	-63.74	308.68	0.39	-63.35
CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC(OC)=C1	REAL250004763961	0	35	-1.0	-54.00	312.33	1.63	-52.37
CCS(=O)(=O)[N-]C(=O)C1CCN(C(=O)N(C)C)CC1	REAL250004763962	0	39	-1.0	-55.82	313.95	0.66	-55.16
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(C)=O)C=C1	REAL250004763963	0	32	-1.0	-50.18	288.86	2.44	-47.74
CCS(=O)(=O)[N-]C(=O)CC1=C(C)N=C(C)NC1=O	REAL250004763964	0	32	-1.0	-61.18	287.16	-0.71	-61.89
CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)NC1=O	REAL250004763965	0	27	-1.0	-51.70	254.18	-2.17	-53.87
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)S1	REAL250004763966	0	27	-1.0	-44.84	277.01	2.56	-42.28
CCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C2=CC=CC=C12	REAL250004763967	0	33	-1.0	-54.90	288.15	2.82	-52.08
CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=C(CCCC2=O)O1	REAL250004763968	0	33	-1.0	-57.71	290.52	1.82	-55.89
CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2NC1=O	REAL250004763969	0	33	-1.0	-60.31	298.70	1.11	-59.20
CCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC(OC)=CC=C21	REAL250004763970	0	35	-1.0	-50.66	311.06	2.82	-47.84
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)C)S1	REAL250004763971	0	32	-1.0	-49.54	292.24	1.13	-48.41
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC)S1	REAL250004763972	0	32	-1.0	-48.91	294.05	1.34	-47.57
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC([N+](=O)[O-])=C2N1	REAL250004763973	0	30	-1.0	-52.95	285.09	1.93	-51.02
CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004763974	0	30	-1.0	-55.43	264.62	1.31	-54.12
CCS(=O)(=O)[N-]C(=O)COCC1=CC=C(OC)C=C1	REAL250004763975	0	35	-1.0	-52.64	312.32	1.63	-51.01
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2CCOC2=O)=C1	REAL250004763976	0	33	-1.0	-73.36	294.71	1.52	-71.84
CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004763977	0	33	-1.0	-47.02	289.37	0.22	-46.80
CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=C(C)C=C2)N=N1	REAL250004763978	0	33	-1.0	-52.29	302.95	1.71	-50.58
CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2)N=N1	REAL250004763979	0	30	-1.0	-52.61	281.54	1.04	-51.57
CCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(Cl)C=C1	REAL250004763980	0	33	-1.0	-47.69	307.97	4.15	-43.54
CCS(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004763981	0	28	-1.0	-65.99	265.56	1.96	-64.03
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(N2C=CC=N2)C=C1	REAL250004763982	0	34	-1.0	-51.26	306.70	3.25	-48.01
CCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=C(C)O2)=NN1	REAL250004763983	0	31	-1.0	-48.68	291.79	0.28	-48.40
CCS(=O)(=O)[N-]C(=O)CC(C)N1N=C(C)C=C1C	REAL250004763984	0	36	-1.0	-46.46	308.93	1.70	-44.76
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004763985	0	30	-1.0	-54.26	272.06	3.72	-50.54
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(F)F)=C1	REAL250004763986	0	28	-1.0	-52.86	265.20	1.04	-51.82
CCCCCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004763987	0	40	-1.0	-50.58	341.72	4.07	-46.51
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1Cl	REAL250004763988	0	24	-1.0	-50.49	253.67	2.39	-48.10
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C(Cl)=C1	REAL250004763989	0	27	-1.0	-44.54	280.26	3.01	-41.53
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1OC	REAL250004763990	0	32	-1.0	-57.21	284.34	1.61	-55.60
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1OC	REAL250004763991	0	32	-1.0	-56.82	282.67	1.17	-55.65
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004763992	0	31	-1.0	-58.76	275.15	2.78	-55.98
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C(OC)=C1	REAL250004763993	0	35	-1.0	-50.59	307.09	1.24	-49.35
CCS(=O)(=O)[N-]C(=O)C1=CC(SC)=CC=C1Cl	REAL250004763994	0	28	-1.0	-51.79	278.65	2.94	-48.85
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1OC	REAL250004763995	0	32	-1.0	-56.29	286.63	1.92	-54.37
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CCCC1	REAL250004763996	0	37	-1.0	-50.30	303.37	4.40	-45.90
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CCCC1	REAL250004763997	0	37	-1.0	-48.47	308.76	4.51	-43.96
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1OC	REAL250004763998	0	34	-1.0	-58.27	299.17	4.13	-54.14
CCS(=O)(=O)[N-]C(=O)C1=C(C)OC2=C1C(=O)N(C)C=N2	REAL250004763999	0	32	-1.0	-72.70	297.06	-0.28	-72.98
CCS(=O)(=O)[N-]C(=O)CN1C(C)=CC2=CC=CC=C21	REAL250004764000	0	34	-1.0	-51.59	300.59	3.96	-47.63
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC([N+](=O)[O-])=CC=C2O1	REAL250004764001	0	29	-1.0	-46.65	283.55	2.41	-44.24
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004764002	0	28	-1.0	-57.32	268.21	2.62	-54.70
CCS(=O)(=O)[N-]C(=O)C1(C2=CC(C)=CC(C)=C2)CC1	REAL250004764003	0	37	-1.0	-51.14	312.28	5.20	-45.94
CCS(=O)(=O)[N-]C(=O)CC1=NN(C2=CC=CC=C2)N=C1	REAL250004764004	0	33	-1.0	-57.64	302.02	1.86	-55.78
CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C(C)=C1	REAL250004764005	0	36	-1.0	-60.66	301.51	1.37	-59.29
CCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)C=C(C)N2N=C1C	REAL250004764006	0	35	-1.0	-67.30	314.94	2.01	-65.29
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004764007	0	34	-1.0	-50.50	285.71	4.12	-46.38
CCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004764008	0	32	-1.0	-46.97	279.24	1.88	-45.09
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004764009	0	30	-1.0	-56.98	267.42	3.67	-53.31
CCS(=O)(=O)[N-]C(=O)C1CCC(C(C)(C)C)CC1	REAL250004764010	0	42	-1.0	-48.99	312.79	3.41	-45.58
CCC(C(=O)[N-]S(=O)(=O)CC)C1=CC=CC=C1	REAL250004764011	0	33	-1.0	-49.66	284.83	3.23	-46.43
CCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=C(C)S1	REAL250004764012	0	31	-1.0	-46.64	296.64	-0.35	-46.99
CCS(=O)(=O)[N-]C(=O)CSCC1=CC=C(C#N)C=C1	REAL250004764013	0	32	-1.0	-50.08	313.63	3.81	-46.27
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)(C)C)N=C1	REAL250004764014	0	36	-1.0	-52.38	298.75	1.38	-51.00
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)(C)C)N=C1C	REAL250004764015	0	39	-1.0	-54.43	323.90	1.88	-52.55
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)CC	REAL250004764016	0	31	-1.0	-50.32	281.83	-2.29	-52.61
CCOC(=O)NC(C(=O)[N-]S(=O)(=O)CC)C(C)C	REAL250004764017	0	37	-1.0	-44.74	311.34	-0.60	-45.34
CCOC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)CC)C1	REAL250004764018	0	38	-1.0	-49.99	320.38	1.17	-48.82
CCS(=O)(=O)[N-]C(=O)COC1=CC2=CC=CC=C2C=C1	REAL250004764019	0	34	-1.0	-53.48	303.28	4.11	-49.37
CCS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=C1	REAL250004764020	0	31	-1.0	-47.10	288.54	3.31	-43.79
CCS(=O)(=O)[N-]C(=O)CCOC1=CC=C(OC)C=C1	REAL250004764021	0	35	-1.0	-47.45	307.71	0.96	-46.49
CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC(C)=C1	REAL250004764022	0	37	-1.0	-50.42	321.12	3.11	-47.31
CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C1=CC=CO1	REAL250004764023	0	31	-1.0	-48.46	287.47	-1.29	-49.75
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCCC(C)C)C=C1	REAL250004764024	0	40	-1.0	-50.74	337.79	3.81	-46.93
CCS(=O)(=O)[N-]C(=O)C1=CC=C(Br)S1	REAL250004764025	0	21	-1.0	-46.32	238.79	1.12	-45.20
CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764026	0	34	-1.0	-50.52	298.73	2.51	-48.01
CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC(C)=CC=C1C	REAL250004764027	0	38	-1.0	-48.10	327.28	4.02	-44.08
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1=CC=CC=C1	REAL250004764028	0	34	-1.0	-53.42	300.68	4.97	-48.45
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C#N)=C1	REAL250004764029	0	29	-1.0	-51.84	278.10	2.23	-49.61
CCS(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004764030	0	39	-1.0	-47.62	312.02	3.79	-43.83
CCC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC	REAL250004764031	0	34	-1.0	-52.93	290.02	3.04	-49.89
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1[N+](=O)[O-]	REAL250004764032	0	29	-1.0	-63.57	272.88	3.86	-59.71
CCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C1=CC=CC=C1	REAL250004764033	0	33	-1.0	-52.39	303.62	3.05	-49.34
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1OC	REAL250004764034	0	28	-1.0	-54.25	270.01	2.37	-51.88
CCC1=C(C(=O)[N-]S(=O)(=O)CC)C=NN1C(C)(C)C	REAL250004764035	0	39	-1.0	-53.11	315.41	1.93	-51.18
CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(Br)O1	REAL250004764036	0	24	-1.0	-47.54	247.96	0.73	-46.81
CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C(C)C	REAL250004764037	0	31	-1.0	-45.47	275.30	1.30	-44.17
CCS(=O)(=O)[N-]C(=O)CN1C=C(Br)C=N1	REAL250004764038	0	24	-1.0	-50.47	250.25	0.10	-50.37
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(=O)C2=CC=CC=C21	REAL250004764039	0	32	-1.0	-48.96	288.59	0.72	-48.24
CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1	REAL250004764040	0	34	-1.0	-50.07	299.71	2.43	-47.64
CCOC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764041	0	35	-1.0	-50.95	308.61	2.04	-48.91
CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)C=CS1	REAL250004764042	0	31	-1.0	-53.15	291.18	3.93	-49.22
CCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C1)C2=O	REAL250004764043	0	36	-1.0	-49.89	287.54	2.09	-47.80
CCCC(C(=O)[N-]S(=O)(=O)CC)C1=CC=CC=C1	REAL250004764044	0	36	-1.0	-49.76	306.33	4.01	-45.75
CCS(=O)(=O)[N-]C(=O)CCC(=O)N1CCOCC1	REAL250004764045	0	35	-1.0	-47.58	298.32	-1.03	-48.61
CCS(=O)(=O)[N-]C(=O)CCCCCNC(C)=O	REAL250004764046	0	36	-1.0	-52.20	313.34	-0.25	-52.45
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC2=CC=CC=C21	REAL250004764047	0	34	-1.0	-54.67	302.30	4.14	-50.53
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004764048	0	31	-1.0	-50.33	269.47	3.87	-46.46
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(Cl)C=C2)CC1	REAL250004764049	0	31	-1.0	-47.61	286.19	4.40	-43.21
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCCC1	REAL250004764050	0	37	-1.0	-53.39	303.20	4.45	-48.94
CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=C2C=CC=CN21	REAL250004764051	0	27	-1.0	-56.85	264.91	2.44	-54.41
CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C2CCCC2=C1	REAL250004764052	0	38	-1.0	-53.31	320.70	4.31	-49.00
CCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C(Cl)=C1	REAL250004764053	0	28	-1.0	-47.96	279.85	2.41	-45.55
CCS(=O)(=O)[N-]C(=O)CN1C=CC(=O)N(C)C1=O	REAL250004764054	0	30	-1.0	-52.11	276.07	0.08	-52.03
CCS(=O)(=O)[N-]C(=O)C1(C2=CC(C)=CC(C)=C2)CCC1	REAL250004764055	0	40	-1.0	-51.44	328.29	5.47	-45.97
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(Cl)=C2)CC1	REAL250004764056	0	31	-1.0	-47.50	286.21	4.38	-43.12
CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)C=CO1	REAL250004764057	0	31	-1.0	-55.51	284.20	2.95	-52.56
CCS(=O)(=O)[N-]C(=O)C1=CNC2=CC([N+](=O)[O-])=CC=C12	REAL250004764058	0	30	-1.0	-52.57	285.97	2.03	-50.54
CCS(=O)(=O)[N-]C(=O)CSCC1=CSC(C)=N1	REAL250004764059	0	30	-1.0	-52.15	299.36	1.10	-51.05
CCS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=C1F	REAL250004764060	0	31	-1.0	-46.88	294.30	3.34	-43.54
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC(N)=O	REAL250004764061	0	32	-1.0	-74.67	291.88	-0.32	-74.99
CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004764062	0	27	-1.0	-50.52	260.20	2.05	-48.47
CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004764063	0	27	-1.0	-42.35	255.76	2.76	-39.59
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(CS(C)=O)=C1	REAL250004764064	0	32	-1.0	-54.70	301.61	0.69	-54.01
CCS(=O)(=O)[N-]C(=O)C1CCCCN1S(C)(=O)=O	REAL250004764065	0	35	-1.0	-51.29	293.79	-1.31	-52.60
CCS(=O)(=O)[N-]C(=O)C(NC(C)=O)C1CCCC1	REAL250004764066	0	37	-1.0	-56.74	306.08	0.45	-56.29
CCCCC1CCC(C(=O)[N-]S(=O)(=O)CC)CC1	REAL250004764067	0	42	-1.0	-48.50	332.56	4.40	-44.10
CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=C(C)C(OC)=C1	REAL250004764068	0	35	-1.0	-51.01	303.59	0.87	-50.14
CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(C)C=C1	REAL250004764069	0	34	-1.0	-52.31	296.54	3.07	-49.24
CCS(=O)(=O)[N-]C(=O)CC1=COC2=CC(C)=CC=C12	REAL250004764070	0	33	-1.0	-52.21	297.63	3.08	-49.13
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SC	REAL250004764071	0	28	-1.0	-54.92	261.69	2.41	-52.51
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(OC)=C1	REAL250004764072	0	34	-1.0	-49.60	297.92	2.09	-47.51
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC3=C2C1=CC=C3	REAL250004764073	0	34	-1.0	-59.51	291.83	4.77	-54.74
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(OC)C(F)=C1	REAL250004764074	0	34	-1.0	-48.27	305.47	2.22	-46.05
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C(C)C)C=C1	REAL250004764075	0	39	-1.0	-47.52	329.97	4.78	-42.74
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)C=C1	REAL250004764076	0	30	-1.0	-45.25	286.47	3.37	-41.88
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1	REAL250004764077	0	31	-1.0	-46.35	290.60	3.24	-43.11
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(Cl)=C1	REAL250004764078	0	30	-1.0	-46.46	286.48	3.36	-43.10
CCC(C)C1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CC	REAL250004764079	0	40	-1.0	-53.26	334.32	4.46	-48.80
CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC([N+](=O)[O-])=C1	REAL250004764080	0	30	-1.0	-46.53	283.62	1.42	-45.11
CCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=C(F)C=C2)=NN1	REAL250004764081	0	31	-1.0	-45.18	293.17	1.40	-43.78
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004764082	0	29	-1.0	-51.60	261.85	1.31	-50.29
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC([N+](=O)[O-])=C1	REAL250004764083	0	30	-1.0	-53.29	285.47	2.51	-50.78
CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1Cl	REAL250004764084	0	31	-1.0	-53.91	290.92	2.96	-50.95
CCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2=CC=CC=C2)C1	REAL250004764085	0	35	-1.0	-45.68	302.54	2.30	-43.38
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N1C=CC=N1	REAL250004764086	0	31	-1.0	-58.95	284.41	3.13	-55.82
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SCC#N	REAL250004764087	0	29	-1.0	-57.16	282.50	3.01	-54.15
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(F)C=CC=C2S1	REAL250004764088	0	27	-1.0	-54.72	270.54	2.86	-51.86
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)S1	REAL250004764089	0	31	-1.0	-52.35	295.15	4.08	-48.27
CCOC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CC)CC1	REAL250004764090	0	38	-1.0	-50.20	320.23	1.19	-49.01
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SC(F)F	REAL250004764091	0	28	-1.0	-51.32	271.29	2.66	-48.66
CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)N=C1	REAL250004764092	0	30	-1.0	-51.56	283.20	0.96	-50.60
CCS(=O)(=O)[N-]C(=O)C(C)(C)OC1=CC=C(F)C=C1	REAL250004764093	0	34	-1.0	-47.56	291.95	2.71	-44.85
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CNC(N)=O)C=C1	REAL250004764094	0	33	-1.0	-54.59	301.08	-2.32	-56.91
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(=O)C2CC2)=C1	REAL250004764095	0	35	-1.0	-67.82	313.15	1.94	-65.88
CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=C1OC	REAL250004764096	0	32	-1.0	-58.60	282.74	1.14	-57.46
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)C)C=C1	REAL250004764097	0	36	-1.0	-52.28	307.14	4.14	-48.14
CCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)C=C1	REAL250004764098	0	28	-1.0	-50.50	266.02	2.46	-48.04
CCS(=O)(=O)[N-]C(=O)C1=C(COC)C2=CC=CC=C2O1	REAL250004764099	0	34	-1.0	-56.05	306.87	1.44	-54.61
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(F)F	REAL250004764100	0	28	-1.0	-54.92	263.05	2.13	-52.79
CCS(=O)(=O)[N-]C(=O)C1CSC2(C)CCC(=O)N12	REAL250004764101	0	33	-1.0	-60.04	290.74	1.58	-58.46
CCS(=O)(=O)[N-]C(=O)CCCCC1CCSS1	REAL250004764102	0	35	-1.0	-50.01	316.98	4.59	-45.42
CCS(=O)(=O)[N-]C(=O)CSC1=NN=CN1C(C)C	REAL250004764103	0	33	-1.0	-51.06	307.04	3.08	-47.98
CCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CCCC2)C1	REAL250004764104	0	38	-1.0	-52.35	311.64	1.73	-50.62
CCS(=O)(=O)[N-]C(=O)C1=CC=C(COC(C)C)C=C1	REAL250004764105	0	37	-1.0	-52.69	323.15	2.91	-49.78
CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004764106	0	31	-1.0	-51.95	282.82	2.33	-49.62
CCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004764107	0	34	-1.0	-52.79	302.80	3.07	-49.72
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CC=N2)O1	REAL250004764108	0	31	-1.0	-55.55	292.67	1.21	-54.34
CCS(=O)(=O)[N-]C(=O)C1CCCN(C2=NC=CC=N2)C1	REAL250004764109	0	37	-1.0	-53.73	312.91	2.14	-51.59
CCS(=O)(=O)[N-]C(=O)CNC(=O)CC(F)(F)F	REAL250004764110	0	27	-1.0	-44.84	264.72	-2.02	-46.86
CCS(=O)(=O)[N-]C(=O)C(NC(=O)CC(C)C)C(C)C	REAL250004764111	0	42	-1.0	-45.11	337.18	1.16	-43.95
CCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(=O)C(C)C)C=C1	REAL250004764112	0	37	-1.0	-56.29	321.86	1.83	-54.46
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C(C)C)=C1	REAL250004764113	0	37	-1.0	-51.90	317.47	3.74	-48.16
CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(C(C)C)=C1	REAL250004764114	0	40	-1.0	-52.24	335.10	4.34	-47.90
CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1F	REAL250004764115	0	31	-1.0	-56.80	281.12	2.50	-54.30
CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(F)=C1	REAL250004764116	0	31	-1.0	-49.98	281.30	2.50	-47.48
CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C1CCCC1	REAL250004764117	0	37	-1.0	-45.79	310.92	0.28	-45.51
CCS(=O)(=O)[N-]C(=O)CSC1=NN=NN1C1CC1	REAL250004764118	0	30	-1.0	-45.32	293.47	0.28	-45.04
CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1C	REAL250004764119	0	27	-1.0	-50.07	268.19	0.02	-50.05
CCS(=O)(=O)[N-]C(=O)C=CC1=C(Cl)N(C)N=C1C	REAL250004764120	0	31	-1.0	-50.31	299.88	1.36	-48.95
CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004764121	0	32	-1.0	-49.87	284.24	1.88	-47.99
CCS(=O)(=O)[N-]C(=O)C1CC(=O)NC2=CC=CC=C21	REAL250004764122	0	32	-1.0	-53.20	284.98	0.37	-52.83
CCS(=O)(=O)[N-]C(=O)CC(NC(N)=O)C1=CC=CC=C1	REAL250004764123	0	36	-1.0	-48.67	310.34	-1.56	-50.23
CCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C)C2=CC=CC=C21	REAL250004764124	0	35	-1.0	-54.63	301.84	2.10	-52.53
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC2=CC=CC=C12	REAL250004764125	0	34	-1.0	-54.29	301.57	4.72	-49.57
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2NC1=O	REAL250004764126	0	30	-1.0	-60.97	275.69	0.85	-60.12
CCS(=O)(=O)[N-]C(=O)C1CCN(C2=NC=CC=N2)CC1	REAL250004764127	0	37	-1.0	-52.54	313.00	2.16	-50.38
CCS(=O)(=O)[N-]C(=O)CSC1=CC=C(C)C=C1C	REAL250004764128	0	34	-1.0	-49.03	306.77	3.76	-45.27
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(NC(C)=O)=C1	REAL250004764129	0	34	-1.0	-68.96	300.80	1.25	-67.71
CCS(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O	REAL250004764130	0	28	-1.0	-44.41	262.70	-3.45	-47.86
CCS(=O)(=O)[N-]C(=O)CN(C)C(=O)C1=CC=CS1	REAL250004764131	0	31	-1.0	-56.72	289.10	0.74	-55.98
CCS(=O)(=O)[N-]C(=O)C1CC(=O)N(CCOC)C1	REAL250004764132	0	35	-1.0	-47.65	306.07	-0.98	-48.63
CCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C(C)(C)C)C1	REAL250004764133	0	37	-1.0	-45.41	304.79	1.02	-44.39
CCS(=O)(=O)[N-]C(=O)C1CC(=O)N(CC(C)C)C1	REAL250004764134	0	37	-1.0	-45.37	309.66	1.25	-44.12
CCS(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004764135	0	34	-1.0	-49.17	301.45	-0.24	-49.41
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CCCC2)C=C1	REAL250004764136	0	38	-1.0	-50.57	320.47	3.68	-46.89
CCCOC1=CC=CC(C(=O)[N-]S(=O)(=O)CC)=C1	REAL250004764137	0	34	-1.0	-54.78	298.80	2.48	-52.30
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(N)=O)=C1	REAL250004764138	0	32	-1.0	-67.26	294.03	-1.13	-68.39
CCS(=O)(=O)[N-]C(=O)C(C)SCC1=CC=CC=C1	REAL250004764139	0	34	-1.0	-50.85	311.21	3.99	-46.86
CCS(=O)(=O)[N-]C(=O)C1C2CC3CC(C2)CC1C3	REAL250004764140	0	38	-1.0	-51.33	284.94	3.14	-48.19
CCS(=O)(=O)[N-]C(=O)CSC1=CC=C2CCCC2=C1	REAL250004764141	0	35	-1.0	-49.32	312.43	4.42	-44.90
CCS(=O)(=O)[N-]C(=O)CCNC(=O)CC1=CC=CC=C1	REAL250004764142	0	37	-1.0	-55.68	329.44	1.18	-54.50
CCS(=O)(=O)[N-]C(=O)C12CC3CC(C)(CC(C)(C3)C1)C2	REAL250004764143	0	44	-1.0	-53.39	330.86	4.24	-49.15
CCS(=O)(=O)[N-]C(=O)CSCC1=CC=CC(C)=C1	REAL250004764144	0	34	-1.0	-50.05	314.18	4.08	-45.97
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C=NOC)C=C1	REAL250004764145	0	31	-1.0	-51.92	289.41	1.58	-50.34
CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1OC	REAL250004764146	0	28	-1.0	-54.52	259.69	1.93	-52.59
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2=O)NC1=O	REAL250004764147	0	33	-1.0	-73.42	294.27	0.23	-73.19
CCS(=O)(=O)[N-]C(=O)CC1=CN(C2=CC=CC=C2)N=C1	REAL250004764148	0	34	-1.0	-52.20	307.17	3.24	-48.96
CCS(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004764149	0	30	-1.0	-56.22	273.55	1.12	-55.10
CCS(=O)(=O)[N-]C(=O)CCOC1=CC=C(C)C=C1C	REAL250004764150	0	37	-1.0	-47.48	319.70	3.09	-44.39
CCS(=O)(=O)[N-]C(=O)CCOC1=CC=CC(C)=C1C	REAL250004764151	0	37	-1.0	-47.77	315.29	2.96	-44.81
CCS(=O)(=O)[N-]C(=O)CCOC1=CC=C(C)C(C)=C1	REAL250004764152	0	37	-1.0	-47.65	316.61	2.88	-44.77
CCS(=O)(=O)[N-]C(=O)CCOC1=CC(C)=CC(C)=C1	REAL250004764153	0	37	-1.0	-47.61	321.03	3.00	-44.61
CCS(=O)(=O)[N-]C(=O)CCOC1=C(C)C=CC=C1C	REAL250004764154	0	37	-1.0	-48.07	319.96	3.21	-44.86
CCS(=O)(=O)[N-]C(=O)CCCN1C(=O)CCC1=O	REAL250004764155	0	33	-1.0	-57.82	296.58	0.30	-57.52
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(N2C=CC=C2)C=C1	REAL250004764156	0	35	-1.0	-47.88	309.23	4.83	-43.05
CCS(=O)(=O)[N-]C(=O)C1=COC(Br)=C1	REAL250004764157	0	21	-1.0	-47.98	230.39	0.09	-47.89
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NN=N2)C(C)=C1	REAL250004764158	0	32	-1.0	-50.55	295.04	2.61	-47.94
CCS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004764159	0	32	-1.0	-55.22	285.06	-3.84	-59.06
CCS(=O)(=O)[N-]C(=O)CSC1=CC=C(F)C(F)=C1	REAL250004764160	0	28	-1.0	-45.34	279.56	2.64	-42.70
CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=C(F)C=C1	REAL250004764161	0	34	-1.0	-48.46	306.12	2.51	-45.95
CCS(=O)(=O)[N-]C(=O)CCC1=NC(C(C)C)=NO1	REAL250004764162	0	34	-1.0	-44.55	303.62	-0.49	-45.04
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(OCC#N)C=C1	REAL250004764163	0	33	-1.0	-55.78	308.90	2.58	-53.20
CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C1=COC=C1	REAL250004764164	0	31	-1.0	-47.79	286.64	-1.33	-49.12
CCS(=O)(=O)[N-]C(=O)C1CCCN1C(=O)C(C)(C)C	REAL250004764165	0	40	-1.0	-64.63	318.60	1.94	-62.69
CCS(=O)(=O)[N-]C(=O)CSCC1=CC=CS1	REAL250004764166	0	28	-1.0	-49.69	283.00	2.50	-47.19
CCS(=O)(=O)[N-]C(=O)C1=CN=CN1C1=CC=C(F)C=C1	REAL250004764167	0	31	-1.0	-49.46	287.80	4.63	-44.83
CCS(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004764168	0	33	-1.0	-45.19	285.73	-1.21	-46.40
CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=C(C)S1	REAL250004764169	0	32	-1.0	-48.50	302.65	2.58	-45.92
CCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1Cl	REAL250004764170	0	28	-1.0	-49.51	279.70	2.43	-47.08
CCCCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764171	0	39	-1.0	-48.42	334.23	5.04	-43.38
CCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004764172	0	32	-1.0	-50.84	277.42	0.58	-50.26
CCSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004764173	0	31	-1.0	-55.35	283.15	3.27	-52.08
CCS(=O)(=O)[N-]C(=O)C(C)SC1=CC=CC=C1	REAL250004764174	0	31	-1.0	-50.78	290.91	3.25	-47.53
CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1C	REAL250004764175	0	37	-1.0	-50.07	319.79	3.19	-46.88
CCS(=O)(=O)[N-]C(=O)C1=C(N2C=CC=C2)N(C)N=C1	REAL250004764176	0	32	-1.0	-52.14	287.62	2.63	-49.51
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(F)C=C2)CCC1	REAL250004764177	0	34	-1.0	-47.95	292.34	4.19	-43.76
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CCC1	REAL250004764178	0	34	-1.0	-48.19	298.26	3.77	-44.42
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C)=C2)CCC1	REAL250004764179	0	37	-1.0	-51.41	313.27	4.37	-47.04
CCS(=O)(=O)[N-]C(=O)C1CCN(C(=O)C(C)C)CC1	REAL250004764180	0	40	-1.0	-51.53	324.60	1.67	-49.86
CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)ON=C1C	REAL250004764181	0	32	-1.0	-48.05	288.78	1.59	-46.46
CCS(=O)(=O)[N-]C(=O)CC1=CC(OC)=CC=C1OC	REAL250004764182	0	35	-1.0	-54.14	306.14	0.67	-53.47
CCOC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CC	REAL250004764183	0	37	-1.0	-52.33	319.91	3.13	-49.20
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C(C)(C)C)C=C1	REAL250004764184	0	42	-1.0	-47.61	345.94	5.17	-42.44
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C2=CC=CC=C12	REAL250004764185	0	34	-1.0	-55.33	295.56	3.06	-52.27
CCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=C2)=CS1	REAL250004764186	0	31	-1.0	-52.92	293.04	3.85	-49.07
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CNC(C)=O)C=C1	REAL250004764187	0	34	-1.0	-53.93	308.16	0.48	-53.45
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC(F)F)C=C1	REAL250004764188	0	31	-1.0	-50.45	287.60	1.62	-48.83
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=C2)=C1	REAL250004764189	0	32	-1.0	-54.09	286.82	4.23	-49.86
CCC(=O)NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC)=C1	REAL250004764190	0	34	-1.0	-67.95	302.64	1.16	-66.79
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004764191	0	27	-1.0	-69.59	252.61	0.25	-69.34
CCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004764191	1	27	-1.0	-55.73	250.39	0.23	-55.50
CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CC=C1NC	REAL250004764192	0	31	-1.0	-46.98	283.78	1.24	-45.74
CCS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2C(=O)O1	REAL250004764193	0	34	-1.0	-53.28	299.81	2.86	-50.42
CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C(=O)O1	REAL250004764194	0	31	-1.0	-55.12	282.82	2.97	-52.15
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CSC)O1	REAL250004764195	0	28	-1.0	-52.90	275.02	1.41	-51.49
CCS(=O)(=O)[N-]C(=O)C12CCC(=O)N1CCS2	REAL250004764196	0	30	-1.0	-50.02	276.30	-0.05	-50.07
CCS(=O)(=O)[N-]C(=O)C1CCCN1S(C)(=O)=O	REAL250004764197	0	32	-1.0	-68.30	288.40	-2.11	-70.41
CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1OC	REAL250004764198	0	34	-1.0	-53.27	298.06	2.07	-51.20
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)CC)=C1C	REAL250004764199	0	34	-1.0	-58.07	292.09	2.81	-55.26
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1S(C)=O	REAL250004764200	0	29	-1.0	-72.87	269.82	1.14	-71.73
CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CC=C1OC	REAL250004764201	0	30	-1.0	-53.36	281.46	2.52	-50.84
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1OC	REAL250004764202	0	31	-1.0	-58.60	274.69	2.52	-56.08
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC(C)C)C=C1	REAL250004764203	0	39	-1.0	-48.25	329.49	4.73	-43.52
CCS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004764204	0	30	-1.0	-49.29	270.12	-2.36	-51.65
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2CCCC2=O)=C1	REAL250004764205	0	35	-1.0	-71.62	303.24	2.58	-69.04
CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=C(C)C(C)=C1	REAL250004764206	0	38	-1.0	-48.60	328.33	3.88	-44.72
CCS(=O)(=O)[N-]C(=O)CCCNC(=O)OC(C)(C)C	REAL250004764207	0	40	-1.0	-48.09	336.35	-0.40	-48.49
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004764208	0	26	-1.0	-62.29	250.18	2.92	-59.37
CCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004764209	0	26	-1.0	-52.19	254.16	2.12	-50.07
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Br	REAL250004764210	0	24	-1.0	-51.16	242.23	2.03	-49.13
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1[N+](=O)[O-]	REAL250004764211	0	30	-1.0	-64.05	283.28	2.99	-61.06
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C([N+](=O)[O-])=C1	REAL250004764212	0	28	-1.0	-53.31	266.49	0.21	-53.10
CCCCCCCCCCC(=O)[N-]S(=O)(=O)CC	REAL250004764213	0	44	-1.0	-47.28	360.32	5.29	-41.99
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(F)C=C2)CCCC1	REAL250004764214	0	37	-1.0	-50.35	308.76	4.52	-45.83
CCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)C1)C2	REAL250004764215	0	38	-1.0	-52.56	290.52	3.26	-49.30
CCCCCCCCCC(=O)[N-]S(=O)(=O)CC	REAL250004764216	0	41	-1.0	-47.42	338.82	4.51	-42.91
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Br)=C1	REAL250004764217	0	24	-1.0	-50.52	247.26	2.07	-48.45
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004764218	0	33	-1.0	-50.40	280.96	2.95	-47.45
CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2C=C1	REAL250004764219	0	33	-1.0	-50.80	294.46	4.30	-46.50
CCS(=O)(=O)[N-]C(=O)C1=CC=CN1CC1=CC=CC=C1	REAL250004764220	0	35	-1.0	-52.95	310.66	4.67	-48.28
CCS(=O)(=O)[N-]C(=O)CCC1=NC(C2=CC=CO2)=NO1	REAL250004764221	0	32	-1.0	-47.84	302.12	-0.50	-48.34
CCS(=O)(=O)[N-]C(=O)C1=CSC(C2=CC=CO2)=N1	REAL250004764222	0	27	-1.0	-57.79	274.27	0.12	-57.67
CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)OC(C)(C)C	REAL250004764223	0	37	-1.0	-45.16	313.27	-0.92	-46.08
CCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CC=C1	REAL250004764224	0	31	-1.0	-52.49	280.68	2.08	-50.41
CCS(=O)(=O)[N-]C(=O)C=CC1=C(F)C=CC=C1F	REAL250004764225	0	28	-1.0	-55.55	271.97	2.74	-52.81
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(OC)=C2O1	REAL250004764226	0	31	-1.0	-56.23	284.96	1.03	-55.20
CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=C(OC)C=C12	REAL250004764227	0	35	-1.0	-57.52	309.80	1.39	-56.13
CCS(=O)(=O)[N-]C(=O)CC1=C(C)NC2=CC=CC=C21	REAL250004764228	0	34	-1.0	-53.89	299.69	2.60	-51.29
CCS(=O)(=O)[N-]C(=O)CC1=CSC2=CC=CC=C12	REAL250004764229	0	30	-1.0	-50.26	284.70	3.40	-46.86
CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004764230	0	33	-1.0	-48.90	291.23	3.63	-45.27
CCS(=O)(=O)[N-]C(=O)C1=C(Br)C=CS1	REAL250004764231	0	21	-1.0	-48.98	234.81	0.97	-48.01
CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1C	REAL250004764232	0	36	-1.0	-49.01	307.15	2.08	-46.93
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)OC)=C1	REAL250004764233	0	30	-1.0	-57.02	280.74	2.12	-54.90
CCS(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1	REAL250004764234	0	29	-1.0	-48.99	278.08	2.24	-46.75
CCOC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CC	REAL250004764235	0	35	-1.0	-57.42	308.36	2.51	-54.91
CCS(=O)(=O)[N-]C(=O)COC1=CC=C(Cl)C(C)=C1	REAL250004764236	0	31	-1.0	-48.49	292.71	2.94	-45.55
CCC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CC	REAL250004764237	0	34	-1.0	-52.13	298.96	3.30	-48.83
CCS(=O)(=O)[N-]C(=O)CCOC1=CC(C)=CC=C1C	REAL250004764238	0	37	-1.0	-47.80	319.69	3.09	-44.71
CCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004764239	0	27	-1.0	-60.78	254.70	1.78	-59.00
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(OC)=C1	REAL250004764240	0	32	-1.0	-53.76	286.75	1.13	-52.63
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C2C(=C1)C(C)=NN2C	REAL250004764241	0	35	-1.0	-47.95	308.61	1.79	-46.16
CCS(=O)(=O)[N-]C(=O)C(=O)C1=CN(C(C)(C)C)N=C1	REAL250004764242	0	35	-1.0	-50.46	309.80	0.95	-49.51
CCC1=NOC(CCCC(=O)[N-]S(=O)(=O)CC)=N1	REAL250004764243	0	34	-1.0	-51.20	304.30	-0.17	-51.37
CCCC1=NOC(CCCC(=O)[N-]S(=O)(=O)CC)=N1	REAL250004764244	0	37	-1.0	-51.17	325.80	0.60	-50.57
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)C)N=C1	REAL250004764245	0	33	-1.0	-47.31	295.06	0.02	-47.29
CCC(=O)NC(CCSC)C(=O)[N-]S(=O)(=O)CC	REAL250004764246	0	37	-1.0	-45.18	326.26	0.25	-44.93
CCS(=O)(=O)[N-]C(=O)C1=CNC(C(=O)N2CCCC2)=C1	REAL250004764247	0	36	-1.0	-62.72	311.53	0.77	-61.95
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)N=C1C	REAL250004764248	0	29	-1.0	-43.05	277.70	1.36	-41.69
CCC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)CC)C1	REAL250004764249	0	37	-1.0	-54.99	306.30	1.18	-53.81
CCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)C(=O)C=C1	REAL250004764250	0	34	-1.0	-48.35	305.19	0.26	-48.09
CCS(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004764251	0	26	-1.0	-57.15	259.01	1.16	-55.99
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004764252	0	27	-1.0	-57.81	251.33	0.71	-57.10
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC2=CC(C)=NN21	REAL250004764253	0	32	-1.0	-52.89	290.75	1.70	-51.19
CCS(=O)(=O)[N-]C(=O)CCC1=CC2=CC=CC=C2C=C1	REAL250004764254	0	36	-1.0	-49.09	315.86	5.10	-43.99
CCS(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004764255	0	27	-1.0	-44.48	267.80	0.53	-43.95
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(Cl)C=C1	REAL250004764256	0	33	-1.0	-47.13	297.68	3.47	-43.66
CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004764257	0	31	-1.0	-49.33	278.30	3.31	-46.02
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2=CC=CC=C2)N=N1	REAL250004764258	0	33	-1.0	-53.57	298.13	1.48	-52.09
CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=NC=CN=C12	REAL250004764259	0	28	-1.0	-54.51	266.38	0.39	-54.12
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)CC)=C1	REAL250004764260	0	31	-1.0	-55.12	277.30	1.68	-53.44
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)(F)F	REAL250004764261	0	27	-1.0	-53.71	264.76	0.07	-53.64
CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004764262	0	20	-1.0	-49.67	226.05	-1.06	-50.73
CCS(=O)(=O)[N-]C(=O)CNC(=O)CC(C)(C)C	REAL250004764263	0	36	-1.0	-43.95	300.49	-0.57	-44.52
CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCOC2=C1	REAL250004764264	0	30	-1.0	-49.63	274.41	0.70	-48.93
CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CS1	REAL250004764265	0	30	-1.0	-51.42	273.76	2.29	-49.13
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(OC)=C1	REAL250004764266	0	34	-1.0	-49.74	294.78	1.85	-47.89
CCSCC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764267	0	34	-1.0	-52.73	313.55	4.23	-48.50
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)S1	REAL250004764268	0	24	-1.0	-51.65	254.32	1.89	-49.76
CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1F	REAL250004764269	0	34	-1.0	-53.60	305.94	2.51	-51.09
CCCCSC(C)C(=O)[N-]S(=O)(=O)CC	REAL250004764270	0	33	-1.0	-49.49	294.30	2.53	-46.96
CCS(=O)(=O)[N-]C(=O)CCN1CCCS1(=O)=O	REAL250004764271	0	32	-1.0	-59.43	291.99	-2.62	-62.05
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN=CO2)C=C1	REAL250004764272	0	30	-1.0	-52.92	280.26	-0.14	-53.06
CCS(=O)(=O)[N-]C(=O)CCOCC1=CC=CC=C1	REAL250004764273	0	34	-1.0	-46.83	303.77	2.14	-44.69
CCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004764274	0	31	-1.0	-51.00	281.51	3.52	-47.48
CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC(F)=C1	REAL250004764275	0	34	-1.0	-50.15	306.12	2.50	-47.65
CCN1C(C(=O)[N-]S(=O)(=O)CC)=CC2=CC=CC=C21	REAL250004764276	0	34	-1.0	-52.51	298.31	4.32	-48.19
CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C1CCCCC1	REAL250004764277	0	40	-1.0	-45.47	329.04	0.95	-44.52
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2O1	REAL250004764278	0	30	-1.0	-52.53	276.82	2.42	-50.11
CCS(=O)(=O)[N-]C(=O)C1=CC=CN1CC1=CC=CS1	REAL250004764279	0	32	-1.0	-53.97	295.41	4.71	-49.26
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1C	REAL250004764280	0	31	-1.0	-52.27	276.51	3.42	-48.85
CCCC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)CC)C1	REAL250004764281	0	40	-1.0	-57.27	327.56	1.95	-55.32
CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(F)C=C1	REAL250004764282	0	33	-1.0	-45.06	289.59	3.31	-41.75
CCCC(=O)N1CCCC1C(=O)[N-]S(=O)(=O)CC	REAL250004764283	0	37	-1.0	-63.39	311.01	2.20	-61.19
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)S1	REAL250004764284	0	32	-1.0	-50.14	294.14	1.08	-49.06
CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=C1[N+](=O)[O-]	REAL250004764285	0	30	-1.0	-63.20	279.93	1.82	-61.38
CCS(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004764286	0	33	-1.0	-48.22	293.42	2.47	-45.75
CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC(F)=C2)C=C1	REAL250004764287	0	31	-1.0	-60.43	291.99	2.56	-57.87
CCS(=O)(=O)[N-]C(=O)CCCCOC1=CC=CC(C)=C1	REAL250004764288	0	40	-1.0	-48.52	342.62	3.89	-44.63
CCS(=O)(=O)[N-]C(=O)COC1=CC=C(C(N)=O)C=C1	REAL250004764289	0	32	-1.0	-54.40	291.71	-1.37	-55.77
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC#N	REAL250004764290	0	29	-1.0	-63.24	274.50	2.55	-60.69
CCOC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)CC)=N1	REAL250004764291	0	30	-1.0	-51.44	288.38	-0.51	-51.95
CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(C#N)=C1	REAL250004764292	0	32	-1.0	-52.35	295.73	2.82	-49.53
CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2O1	REAL250004764293	0	30	-1.0	-53.10	276.23	2.57	-50.53
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC2CC2)C=C1	REAL250004764294	0	35	-1.0	-50.82	308.90	3.29	-47.53
CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=C(C)C=CC(C)=C2O1	REAL250004764295	0	36	-1.0	-54.60	309.74	3.52	-51.08
CCCCCCCCCCCC(=O)[N-]S(=O)(=O)CC	REAL250004764296	0	47	-1.0	-47.27	381.82	6.07	-41.20
CCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CS1	REAL250004764297	0	25	-1.0	-60.04	252.98	-2.85	-62.89
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004764298	0	31	-1.0	-54.92	268.46	3.32	-51.60
CCOC(C(=O)[N-]S(=O)(=O)CC)C1=CC=CC=C1	REAL250004764299	0	34	-1.0	-53.09	302.54	3.03	-50.06
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)C	REAL250004764300	0	33	-1.0	-53.63	289.97	1.02	-52.61
CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004764301	0	27	-1.0	-50.84	257.67	-1.01	-51.85
CCC1=NC(CC(=O)[N-]S(=O)(=O)CC)=CS1	REAL250004764302	0	29	-1.0	-53.90	275.26	0.66	-53.24
CCS(=O)(=O)[N-]C(=O)C1=CC(NC(C)=O)=CC=C1F	REAL250004764303	0	31	-1.0	-67.46	286.91	0.39	-67.07
CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(NC(C)=O)=C1	REAL250004764304	0	31	-1.0	-60.32	287.12	0.49	-59.83
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCCOC	REAL250004764305	0	35	-1.0	-62.82	308.77	2.01	-60.81
CCOC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764306	0	37	-1.0	-47.99	321.10	3.07	-44.92
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCCOC)=C1	REAL250004764307	0	35	-1.0	-58.31	310.92	0.95	-57.36
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C)=C2)CC1	REAL250004764308	0	34	-1.0	-50.80	290.90	4.54	-46.26
CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC(C)=C2O1	REAL250004764309	0	33	-1.0	-54.20	294.67	3.05	-51.15
CCS(=O)(=O)[N-]C(=O)CCC1=CC(F)=CC=C1F	REAL250004764310	0	30	-1.0	-48.10	281.60	2.94	-45.16
CCS(=O)(=O)[N-]C(=O)CN1C(=O)SC(C)=C1C	REAL250004764311	0	30	-1.0	-54.40	280.37	0.81	-53.59
CCS(=O)(=O)[N-]C(=O)C1=CSC(COC)=N1	REAL250004764312	0	27	-1.0	-55.24	267.28	-1.96	-57.20
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC([N+](=O)[O-])=C1	REAL250004764313	0	29	-1.0	-47.30	275.56	2.78	-44.52
CCS(=O)(=O)[N-]C(=O)C(CC(C)C)NC(=O)OC	REAL250004764314	0	37	-1.0	-44.48	313.24	-0.40	-44.88
CCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004764315	0	34	-1.0	-52.79	302.80	3.07	-49.72
CCS(=O)(=O)[N-]C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004764316	0	36	-1.0	-45.94	293.74	3.51	-42.43
CCS(=O)(=O)[N-]C(=O)[C@@H](C)NC(=O)OC(C)(C)C	REAL250004764317	0	37	-1.0	-45.17	313.27	-0.92	-46.09
CCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC(C)(C)C	REAL250004764318	0	37	-1.0	-45.15	313.27	-0.92	-46.07
CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2F)N=C1	REAL250004764319	0	31	-1.0	-54.15	290.69	2.72	-51.43
CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=C(F)C=C1	REAL250004764320	0	31	-1.0	-46.48	284.71	3.38	-43.10
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL250004764321	0	32	-1.0	-58.18	289.40	3.23	-54.95
CCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C(F)F)N=C1C	REAL250004764322	0	33	-1.0	-52.81	299.28	0.88	-51.93
CCS(=O)(=O)[N-]C(=O)C(C)OCC1CCCCO1	REAL250004764323	0	38	-1.0	-55.75	318.09	1.33	-54.42
CCS(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004764324	0	36	-1.0	-50.82	303.69	2.08	-48.74
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC(C)C)=C1	REAL250004764325	0	37	-1.0	-50.75	317.63	2.89	-47.86
CCS(=O)(=O)[N-]C(=O)COCCC1=CC=CC=C1	REAL250004764326	0	34	-1.0	-50.50	304.31	3.11	-47.39
CCS(=O)(=O)[N-]C(=O)C(C)OCC1CCCO1	REAL250004764327	0	35	-1.0	-57.28	300.21	0.46	-56.82
CCS(=O)(=O)[N-]C(=O)C1=CSC(CC(C)C)=N1	REAL250004764328	0	32	-1.0	-54.61	293.37	0.99	-53.62
CCS(=O)(=O)[N-]C(=O)CCCCC1=CC=C(C)C=C1	REAL250004764329	0	39	-1.0	-48.28	334.15	5.09	-43.19
CCS(=O)(=O)[N-]C(=O)C1COC2=CC(OC)=CC=C2C1	REAL250004764330	0	36	-1.0	-46.66	308.71	1.20	-45.46
CCS(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004764331	0	27	-1.0	-55.02	263.47	0.51	-54.51
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)(C)C)S1	REAL250004764332	0	35	-1.0	-49.93	311.18	1.64	-48.29
CCN1C=C(CC(=O)[N-]S(=O)(=O)CC)C2=CC=CC=C21	REAL250004764333	0	37	-1.0	-54.44	324.55	4.73	-49.71
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2O1	REAL250004764334	0	30	-1.0	-53.52	276.87	2.40	-51.12
CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(C(C)=O)=C1	REAL250004764335	0	36	-1.0	-61.47	317.65	2.91	-58.56
CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004764336	0	31	-1.0	-52.19	273.95	0.97	-51.22
CCS(=O)(=O)[N-]C(=O)CC1=CC(Cl)=CC=C1Cl	REAL250004764337	0	27	-1.0	-46.13	279.31	2.99	-43.14
CCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004764338	0	29	-1.0	-51.52	261.95	0.76	-50.76
CCS(=O)(=O)[N-]C(=O)CN1N=C(C)C(Cl)=C1C	REAL250004764339	0	30	-1.0	-49.98	287.25	0.99	-48.99
CCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)N1C=CC=N1	REAL250004764340	0	34	-1.0	-48.91	304.52	2.53	-46.38
CCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)N(C)C)N=N1	REAL250004764341	0	33	-1.0	-62.80	301.70	-1.88	-64.68
CCS(=O)(=O)[N-]C(=O)CCN1C=C([N+](=O)[O-])N=C1C	REAL250004764342	0	32	-1.0	-44.43	300.47	3.06	-41.37
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2=CC=CC=C2)N=C1	REAL250004764343	0	32	-1.0	-47.54	295.32	2.76	-44.78
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCO2	REAL250004764344	0	30	-1.0	-58.08	268.19	1.57	-56.51
CCS(=O)(=O)[N-]C(=O)C1=CC(Br)=CS1	REAL250004764345	0	21	-1.0	-48.21	238.62	1.00	-47.21
CCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(OC)C=C1	REAL250004764346	0	37	-1.0	-50.04	320.74	2.93	-47.11
CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(F)C=C1	REAL250004764347	0	33	-1.0	-45.76	292.56	3.38	-42.38
CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC(F)=C1	REAL250004764348	0	33	-1.0	-46.91	292.52	3.37	-43.54
CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1OC	REAL250004764349	0	28	-1.0	-52.41	270.00	2.38	-50.03
CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CC=C1C	REAL250004764350	0	29	-1.0	-47.27	270.19	2.74	-44.53
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC)S1	REAL250004764351	0	29	-1.0	-49.31	272.55	0.56	-48.75
CCS(=O)(=O)[N-]C(=O)CCCOCC1=CC=CC=C1	REAL250004764352	0	37	-1.0	-50.84	325.27	2.91	-47.93
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(OC)=C2OC1	REAL250004764353	0	34	-1.0	-53.93	301.02	1.80	-52.13
CCS(=O)(=O)[N-]C(=O)CC(C)C1CCCCC1	REAL250004764354	0	39	-1.0	-47.16	303.03	3.40	-43.76
CCS(=O)(=O)[N-]C(=O)C(C)C1=C(C)N(C)N=C1C	REAL250004764355	0	36	-1.0	-53.22	300.21	1.11	-52.11
CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1	REAL250004764356	0	30	-1.0	-44.61	281.42	2.19	-42.42
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2=CC=CC=C2)N1	REAL250004764357	0	34	-1.0	-50.45	304.94	2.28	-48.17
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004764358	0	27	-1.0	-46.66	257.87	-3.48	-50.14
CCS(=O)(=O)[N-]C(=O)CC1=CN(C)C2=CC=CC=C12	REAL250004764359	0	34	-1.0	-55.05	302.70	3.82	-51.23
CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(F)C(F)=C1	REAL250004764360	0	31	-1.0	-47.22	287.85	2.52	-44.70
CCS(=O)(=O)[N-]C(=O)C1=CC=CN1CC1=CC=NC=C1	REAL250004764361	0	34	-1.0	-51.58	305.55	2.92	-48.66
CCS(=O)(=O)[N-]C(=O)C1(C)CCCC2=CC=CC=C21	REAL250004764362	0	37	-1.0	-50.10	299.50	4.13	-45.97
CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC(C)=CC=C12	REAL250004764363	0	34	-1.0	-53.73	301.63	2.76	-50.97
CCS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCCCC1	REAL250004764364	0	40	-1.0	-53.79	330.61	0.76	-53.03
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CS(C)(=O)=O)O1	REAL250004764365	0	30	-1.0	-66.66	293.92	-2.27	-68.93
CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1C	REAL250004764366	0	29	-1.0	-42.26	270.17	2.75	-39.51
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC1CC1	REAL250004764367	0	35	-1.0	-60.11	306.82	4.36	-55.75
CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC(C)=C2)N=N1	REAL250004764368	0	33	-1.0	-52.58	303.01	1.71	-50.87
CCS(=O)(=O)[N-]C(=O)CC1=C(C)OC(C2=CC=CO2)=N1	REAL250004764369	0	33	-1.0	-58.05	307.67	-0.83	-58.88
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(OC)C=C2)CCC1	REAL250004764370	0	38	-1.0	-50.97	315.40	3.42	-47.55
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004764371	0	28	-1.0	-45.35	269.20	2.44	-42.91
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(F)=C1F	REAL250004764372	0	30	-1.0	-50.92	281.49	2.93	-47.99
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC)=C1C	REAL250004764373	0	33	-1.0	-53.95	292.97	0.99	-52.96
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2OC)CCC1	REAL250004764374	0	38	-1.0	-55.84	318.73	2.97	-52.87
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2OC)CC1	REAL250004764375	0	35	-1.0	-55.08	305.09	2.78	-52.30
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1	REAL250004764376	0	27	-1.0	-50.16	258.12	2.33	-47.83
CCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)(C)C)=N1	REAL250004764377	0	32	-1.0	-55.13	293.70	0.84	-54.29
CCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)C)=N1	REAL250004764378	0	29	-1.0	-54.53	274.75	0.31	-54.22
CCS(=O)(=O)[N-]C(=O)C(C)(C)N1C=C([N+](=O)[O-])C=N1	REAL250004764379	0	32	-1.0	-45.01	296.22	1.14	-43.87
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CCCCC1	REAL250004764380	0	40	-1.0	-55.05	331.60	2.93	-52.12
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC(C)=N2)=C1	REAL250004764381	0	34	-1.0	-63.49	306.29	3.24	-60.25
CCS(=O)(=O)[N-]C(=O)CNC(=O)CCC1CCCC1	REAL250004764382	0	40	-1.0	-44.61	333.91	0.96	-43.65
CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2)N=C1C	REAL250004764383	0	34	-1.0	-52.50	304.43	3.12	-49.38
CCS(=O)(=O)[N-]C(=O)[C@@H]1CC2=CC=CC=C2N1C(C)=O	REAL250004764384	0	35	-1.0	-51.78	302.11	2.27	-49.51
CCS(=O)(=O)[N-]C(=O)CC1=CSC(C(C)(C)C)=N1	REAL250004764385	0	35	-1.0	-51.91	315.09	1.54	-50.37
CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1F	REAL250004764386	0	33	-1.0	-50.85	288.22	3.28	-47.57
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1	REAL250004764387	0	27	-1.0	-46.75	265.08	2.55	-44.20
CCS(=O)(=O)[N-]C(=O)C(C)SC1=CC=C(C#N)C=C1	REAL250004764388	0	32	-1.0	-45.58	306.24	3.37	-42.21
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2C)CC1	REAL250004764389	0	34	-1.0	-50.94	293.13	3.67	-47.27
CCS(=O)(=O)[N-]C(=O)C(C)C1=C(C)ON=C1C	REAL250004764390	0	32	-1.0	-48.55	277.32	1.17	-47.38
CCS(=O)(=O)[N-]C(=O)CNC(=O)CC1CCCCC1	REAL250004764391	0	40	-1.0	-44.67	327.15	0.81	-43.86
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC(C)C	REAL250004764392	0	37	-1.0	-53.50	316.45	2.95	-50.55
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C)=C2)CCCC1	REAL250004764393	0	40	-1.0	-53.56	323.79	5.10	-48.46
CCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1C	REAL250004764394	0	29	-1.0	-65.77	271.89	0.81	-64.96
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250004764395	0	34	-1.0	-54.16	297.06	1.29	-52.87
CCSC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=N1	REAL250004764396	0	30	-1.0	-47.24	285.15	1.76	-45.48
CCS(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004764397	0	32	-1.0	-49.70	273.55	2.36	-47.34
CCC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764398	0	36	-1.0	-49.63	308.16	4.00	-45.63
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(OC(C)C)=C1	REAL250004764399	0	38	-1.0	-52.30	327.53	3.40	-48.90
CCSC(C(=O)[N-]S(=O)(=O)CC)C(C)C	REAL250004764400	0	33	-1.0	-50.04	285.08	2.45	-47.59
CCS(=O)(=O)[N-]C(=O)CC1CC(C)CC(C)(C)C1	REAL250004764401	0	42	-1.0	-48.23	322.99	3.78	-44.45
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)CC	REAL250004764402	0	41	-1.0	-46.93	330.78	4.16	-42.77
CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1Cl	REAL250004764403	0	31	-1.0	-50.56	293.42	3.74	-46.82
CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1OC	REAL250004764404	0	35	-1.0	-53.46	307.31	2.66	-50.80
CCS(=O)(=O)[N-]C(=O)CC(C)NC(=O)C1CCCC1	REAL250004764405	0	40	-1.0	-53.03	331.84	1.21	-51.82
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC(C)C)S1	REAL250004764406	0	35	-1.0	-49.35	310.84	1.82	-47.53
CCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C2=CC=CC=C21	REAL250004764407	0	40	-1.0	-50.66	315.74	5.10	-45.56
CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004764408	0	33	-1.0	-49.58	286.90	3.25	-46.33
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C2OCCOC2=C1	REAL250004764409	0	36	-1.0	-50.49	309.75	1.71	-48.78
CCS(=O)(=O)[N-]C(=O)CSCC1CCCCO1	REAL250004764410	0	35	-1.0	-51.28	307.56	1.55	-49.73
CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N(C)N=C1	REAL250004764411	0	27	-1.0	-49.82	252.81	-0.26	-50.08
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(=O)OC)=C1	REAL250004764412	0	32	-1.0	-63.98	293.16	-0.32	-64.30
CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1OC	REAL250004764413	0	37	-1.0	-51.76	311.08	2.63	-49.13
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(C)C=C1	REAL250004764414	0	36	-1.0	-50.80	302.37	3.64	-47.16
CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)OC(C)(C)C	REAL250004764415	0	37	-1.0	-45.16	313.27	-0.92	-46.08
CCS(=O)(=O)[N-]C(=O)CNC(=O)CCC(C)C	REAL250004764416	0	36	-1.0	-44.51	307.86	-0.39	-44.90
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(C)C	REAL250004764417	0	34	-1.0	-59.32	293.09	3.38	-55.94
CCS(=O)(=O)[N-]C(=O)C1=CC=C(Br)O1	REAL250004764418	0	21	-1.0	-47.09	230.08	0.09	-47.00
CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004764419	0	28	-1.0	-52.91	262.76	2.44	-50.47
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SC(C)C	REAL250004764420	0	34	-1.0	-55.58	299.55	3.81	-51.77
CCS(=O)(=O)[N-]C(=O)CCCCCC1=CC=CS1	REAL250004764421	0	36	-1.0	-48.72	324.46	4.28	-44.44
CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004764422	0	26	-1.0	-43.98	260.56	2.19	-41.79
CCS(=O)(=O)[N-]C(=O)C1CCCN(C(=O)C2CC2)C1	REAL250004764423	0	38	-1.0	-57.49	315.98	1.92	-55.57
CCOCCOC(C)C(=O)[N-]S(=O)(=O)CC	REAL250004764424	0	34	-1.0	-55.81	298.61	0.20	-55.61
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NN=C2)C=C1	REAL250004764425	0	30	-1.0	-52.21	276.74	4.43	-47.78
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004764426	0	33	-1.0	-49.79	286.68	3.23	-46.56
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)NC)N=C1	REAL250004764427	0	30	-1.0	-47.11	279.80	-2.00	-49.11
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C(=O)OC)C=C1	REAL250004764428	0	36	-1.0	-48.12	324.55	3.52	-44.60
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(F)C=C1	REAL250004764429	0	33	-1.0	-47.34	287.36	3.02	-44.32
CCS(=O)(=O)[N-]C(=O)CC1OCCC2=C1SC=C2	REAL250004764430	0	32	-1.0	-52.14	290.06	2.03	-50.11
CCS(=O)(=O)[N-]C(=O)CC(C1=CC=CC=C1)C(C)C	REAL250004764431	0	39	-1.0	-48.87	320.81	4.32	-44.55
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(Cl)=C1	REAL250004764432	0	27	-1.0	-49.31	261.39	2.55	-46.76
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004764433	0	34	-1.0	-62.76	297.78	1.31	-61.45
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCOC2)S1	REAL250004764434	0	29	-1.0	-51.98	271.74	0.60	-51.38
CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C(C)=N1	REAL250004764435	0	33	-1.0	-64.34	299.41	2.82	-61.52
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCC2)N=N1	REAL250004764436	0	34	-1.0	-51.66	295.90	-0.03	-51.69
CCS(=O)(=O)[N-]C(=O)CN1CC2=CC=CC=C2C1=O	REAL250004764437	0	32	-1.0	-59.86	292.16	1.85	-58.01
CCC1=C2NC=C(CC(=O)[N-]S(=O)(=O)CC)C2=CC=C1	REAL250004764438	0	37	-1.0	-53.77	323.16	3.51	-50.26
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(C)C(=O)N2	REAL250004764439	0	33	-1.0	-56.30	294.94	0.45	-55.85
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004764440	0	27	-1.0	-58.27	260.12	2.39	-55.88
CCS(=O)(=O)[N-]C(=O)CC1=C(C)NC2=CC=NN2C1=O	REAL250004764441	0	33	-1.0	-71.22	296.54	0.25	-70.97
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NOC=N2)C=C1	REAL250004764442	0	29	-1.0	-54.29	276.18	0.06	-54.23
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C(F)(F)F	REAL250004764443	0	30	-1.0	-50.48	277.37	2.71	-47.77
CCC(CC(=O)[N-]S(=O)(=O)CC)C1=CC=CC=C1	REAL250004764444	0	36	-1.0	-47.86	303.55	3.90	-43.96
CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004764445	0	31	-1.0	-49.85	270.65	3.11	-46.74
CCS(=O)(=O)[N-]C(=O)C1CCCN(C(C)=O)C1	REAL250004764446	0	34	-1.0	-55.33	284.98	0.36	-54.97
CCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004764447	0	30	-1.0	-55.49	277.03	1.65	-53.84
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004764448	0	33	-1.0	-48.11	285.12	3.33	-44.78
CCN(C)C(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC)=C1	REAL250004764449	0	37	-1.0	-65.24	318.09	2.30	-62.94
CCS(=O)(=O)[N-]C(=O)CCCN(C)C(=O)OC	REAL250004764450	0	34	-1.0	-54.26	301.38	0.18	-54.08
CCS(=O)(=O)[N-]C(=O)C1=C(OC(F)F)C=CS1	REAL250004764451	0	25	-1.0	-55.34	255.12	0.85	-54.49
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC(F)F)=C1	REAL250004764452	0	31	-1.0	-50.56	287.61	1.62	-48.94
CCS(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004764453	0	31	-1.0	-48.02	281.46	-2.42	-50.44
CCS(=O)(=O)[N-]C(=O)C1=C(SC)C=CS1	REAL250004764454	0	25	-1.0	-54.77	254.42	1.37	-53.40
CCS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC(C)(C)C	REAL250004764455	0	37	-1.0	-53.90	313.73	1.08	-52.82
CCS(=O)(=O)[N-]C(=O)CCSCC(=O)OC	REAL250004764456	0	30	-1.0	-47.45	288.32	1.21	-46.24
CCS(=O)(=O)[N-]C(=O)CC(C)CC1=CC=CC=C1OC	REAL250004764457	0	40	-1.0	-51.23	332.81	3.38	-47.85
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CC=C2)C=C1	REAL250004764458	0	35	-1.0	-54.32	314.55	5.02	-49.30
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OCC(C)C)C=C1	REAL250004764459	0	40	-1.0	-48.45	341.30	3.76	-44.69
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2=CC=CO2)S1	REAL250004764460	0	27	-1.0	-51.24	275.16	0.40	-50.84
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1CC#N	REAL250004764461	0	32	-1.0	-52.41	297.66	4.07	-48.34
CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC(C)=C12	REAL250004764462	0	34	-1.0	-53.66	295.45	2.55	-51.11
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004764463	0	27	-1.0	-49.93	265.22	0.93	-49.00
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004764464	0	29	-1.0	-54.08	269.90	-0.08	-54.16
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC(=O)N2	REAL250004764465	0	30	-1.0	-56.42	274.63	-0.20	-56.62
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=N2)C(F)=C1	REAL250004764466	0	31	-1.0	-47.89	287.60	2.64	-45.25
CCS(=O)(=O)[N-]C(=O)C(C)(OC)C1=CC=CC=C1	REAL250004764467	0	34	-1.0	-51.52	288.91	1.40	-50.12
CCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1C	REAL250004764468	0	31	-1.0	-54.67	285.56	-1.52	-56.19
CCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004764469	0	32	-1.0	-55.66	279.98	-0.25	-55.91
CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004764470	0	27	-1.0	-55.67	254.08	1.70	-53.97
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1Cl	REAL250004764471	0	28	-1.0	-50.71	267.88	1.24	-49.47
CCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004764472	0	29	-1.0	-48.89	260.17	1.01	-47.88
CCS(=O)(=O)[N-]C(=O)[C@@H](NC(=O)OC)C(C)C	REAL250004764473	0	34	-1.0	-44.11	286.71	-1.22	-45.33
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC2CCCC2)=C1	REAL250004764474	0	38	-1.0	-55.33	320.03	3.65	-51.68
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1C	REAL250004764475	0	34	-1.0	-51.84	297.28	2.44	-49.40
CCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C2C1	REAL250004764476	0	37	-1.0	-50.46	306.49	4.42	-46.04
CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)OC=N1	REAL250004764477	0	30	-1.0	-56.59	279.68	-0.39	-56.98
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC(C)C	REAL250004764478	0	37	-1.0	-59.44	316.75	4.24	-55.20
CCOC1=NC=C(C(=O)[N-]S(=O)(=O)CC)C=C1Cl	REAL250004764479	0	30	-1.0	-44.77	290.97	-0.32	-45.09
CCS(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004764480	0	29	-1.0	-61.57	273.47	-2.62	-64.19
CCCC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC	REAL250004764481	0	45	-1.0	-48.12	345.01	5.55	-42.57
CCS(=O)(=O)[N-]C(=O)CC1CCCC2=CC=CC=C21	REAL250004764482	0	37	-1.0	-49.10	302.62	4.24	-44.86
CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004764483	0	33	-1.0	-48.40	286.11	3.31	-45.09
CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N(C)C1=O	REAL250004764484	0	30	-1.0	-52.51	273.72	-0.03	-52.54
CCS(=O)(=O)[N-]C(=O)CCCN1C=CC=CC1=O	REAL250004764485	0	33	-1.0	-59.31	295.05	1.92	-57.39
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=N2)=C1	REAL250004764486	0	31	-1.0	-62.59	284.29	2.65	-59.94
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1	REAL250004764487	0	26	-1.0	-45.92	260.05	0.68	-45.24
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCCOC)C=C1	REAL250004764488	0	35	-1.0	-52.97	310.85	0.98	-51.99
CCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004764489	0	26	-1.0	-45.29	246.97	2.75	-42.54
CCS(=O)(=O)[N-]C(=O)C1=C(OC(F)F)C=C(C)S1	REAL250004764490	0	28	-1.0	-56.09	276.94	1.63	-54.46
CCS(=O)(=O)[N-]C(=O)COC1CCCCC1C	REAL250004764491	0	37	-1.0	-52.36	302.53	2.69	-49.67
CCS(=O)(=O)[N-]C(=O)C(C)CSC1=CC=CC=C1	REAL250004764492	0	34	-1.0	-47.60	306.95	3.87	-43.73
CCS(=O)(=O)[N-]C(=O)CCCC(=O)NC(C)C	REAL250004764493	0	36	-1.0	-58.55	311.55	-0.20	-58.75
CCC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC	REAL250004764494	0	36	-1.0	-47.71	301.84	4.59	-43.12
CCS(=O)(=O)[N-]C(=O)C1=CSC(C2=COC=C2)=N1	REAL250004764495	0	27	-1.0	-54.70	274.85	0.10	-54.60
CCCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC	REAL250004764496	0	42	-1.0	-48.69	328.20	5.02	-43.67
CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2C)N=C1	REAL250004764497	0	34	-1.0	-51.67	301.93	3.50	-48.17
CCS(=O)(=O)[N-]C(=O)C(NC(=O)OC)C(C)C	REAL250004764498	0	34	-1.0	-44.13	286.71	-1.22	-45.35
CCS(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=CC=C1OC	REAL250004764499	0	40	-1.0	-52.58	326.23	3.21	-49.37
CCS(=O)(=O)[N-]C(=O)C1CCCCN1C(=O)C(C)C	REAL250004764500	0	40	-1.0	-66.09	317.42	2.62	-63.47
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)NC(=O)N2C	REAL250004764501	0	31	-1.0	-51.25	283.45	0.34	-50.91
CCS(=O)(=O)[N-]C(=O)C(C(C)C)N1CCCC1=O	REAL250004764502	0	37	-1.0	-60.38	303.51	2.72	-57.66
CCCN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764503	0	38	-1.0	-54.33	320.30	3.59	-50.74
CCS(=O)(=O)[N-]C(=O)C1=CN2C(C)=NN=C2C=C1	REAL250004764504	0	29	-1.0	-45.56	268.82	2.58	-42.98
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1F	REAL250004764505	0	30	-1.0	-49.22	270.30	2.58	-46.64
CCS(=O)(=O)[N-]C(=O)C(C)(C)CCCC1=CC=CC=C1	REAL250004764506	0	42	-1.0	-49.44	345.89	5.32	-44.12
CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004764507	0	29	-1.0	-57.44	262.67	1.75	-55.69
CCC(=O)N1CCCCC1C(=O)[N-]S(=O)(=O)CC	REAL250004764508	0	37	-1.0	-65.56	300.86	2.20	-63.36
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC(Cl)=C1	REAL250004764509	0	33	-1.0	-50.27	297.69	3.46	-46.81
CCN(CC(=O)[N-]S(=O)(=O)CC)C(=O)OC(C)(C)C	REAL250004764510	0	40	-1.0	-54.12	330.34	1.98	-52.14
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)CC	REAL250004764511	0	33	-1.0	-58.29	290.93	-1.00	-59.29
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1C	REAL250004764512	0	31	-1.0	-50.27	271.39	1.39	-48.88
CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004764513	0	32	-1.0	-48.15	289.97	2.67	-45.48
CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C(SC)=N1	REAL250004764514	0	31	-1.0	-63.56	295.34	2.78	-60.78
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1[N+](=O)[O-]	REAL250004764515	0	29	-1.0	-61.56	271.66	3.59	-57.97
CCS(=O)(=O)[N-]C(=O)C(CC1CCCCC1)C(C)C	REAL250004764516	0	45	-1.0	-49.51	339.45	5.32	-44.19
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC)=C1Cl	REAL250004764517	0	30	-1.0	-50.35	290.00	0.89	-49.46
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)N1	REAL250004764518	0	32	-1.0	-52.12	290.49	2.61	-49.51
CCS(=O)(=O)[N-]C(=O)C1CC1C1=C(F)C=CC=C1F	REAL250004764519	0	31	-1.0	-48.84	280.64	3.31	-45.53
CCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1C	REAL250004764520	0	33	-1.0	-49.77	293.27	1.19	-48.58
CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC(F)=C1	REAL250004764521	0	33	-1.0	-46.98	289.59	3.31	-43.67
CCC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC	REAL250004764522	0	42	-1.0	-47.93	323.56	4.77	-43.16
CCS(=O)(=O)[N-]C(=O)CCC1=CSC(C)=N1	REAL250004764523	0	29	-1.0	-49.79	275.99	0.57	-49.22
CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1C	REAL250004764524	0	34	-1.0	-49.59	295.81	3.86	-45.73
CCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004764525	0	32	-1.0	-51.57	276.00	-0.45	-52.02
CCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004764526	0	34	-1.0	-48.36	289.79	3.78	-44.58
CCS(=O)(=O)[N-]C(=O)COC1CCCC(C)C1	REAL250004764527	0	37	-1.0	-52.42	303.57	2.65	-49.77
CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1C	REAL250004764528	0	36	-1.0	-47.34	300.62	3.79	-43.55
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CCC1	REAL250004764529	0	35	-1.0	-60.32	301.72	4.13	-56.19
CCS(=O)(=O)[N-]C(=O)C1CSC2=CC=CC=C21	REAL250004764530	0	29	-1.0	-49.95	271.03	2.82	-47.13
CCS(=O)(=O)[N-]C(=O)C(C)CC1CCCCC1	REAL250004764531	0	39	-1.0	-48.49	307.28	3.51	-44.98
CCS(=O)(=O)[N-]C(=O)COCC1=NC(C)=NO1	REAL250004764532	0	29	-1.0	-54.27	274.40	-2.08	-56.35
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC	REAL250004764533	0	39	-1.0	-48.47	306.70	4.25	-44.22
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)CC	REAL250004764534	0	37	-1.0	-52.76	302.62	2.64	-50.12
CCS(=O)(=O)[N-]C(=O)C(C)OC1CCCCC1	REAL250004764535	0	37	-1.0	-52.08	305.50	2.65	-49.43
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004764536	0	31	-1.0	-44.75	272.97	0.69	-44.06
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OCC#N)C=C1	REAL250004764537	0	32	-1.0	-50.90	299.08	2.06	-48.84
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)CC	REAL250004764538	0	41	-1.0	-48.33	330.56	4.17	-44.16
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CCCC1	REAL250004764539	0	38	-1.0	-60.12	318.85	4.74	-55.38
CCS(=O)(=O)[N-]C(=O)CN1C(=O)CCC2=CC=CC=C21	REAL250004764540	0	35	-1.0	-58.27	303.50	2.75	-55.52
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(OC)C=C1	REAL250004764541	0	34	-1.0	-49.78	294.75	1.85	-47.93
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C(C)C	REAL250004764542	0	34	-1.0	-45.54	293.13	1.48	-44.06
CCC(SC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC	REAL250004764543	0	34	-1.0	-49.65	304.80	3.67	-45.98
CCS(=O)(=O)[N-]C(=O)C1=C(OC)C=C(C)S1	REAL250004764544	0	28	-1.0	-59.74	267.18	1.38	-58.36
CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=C(C)C=C2)OC=N1	REAL250004764545	0	33	-1.0	-56.91	301.05	0.28	-56.63
CCS(=O)(=O)[N-]C(=O)C1CC12CCOC1=CC=CC=C12	REAL250004764546	0	36	-1.0	-49.87	303.21	3.03	-46.84
CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCCCC2)N=C1	REAL250004764547	0	37	-1.0	-50.58	312.16	2.40	-48.18
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)NC)=C1	REAL250004764548	0	31	-1.0	-63.81	282.40	-0.25	-64.06
CCS(=O)(=O)[N-]C(=O)CCN1C(=O)SC(C)=C1C	REAL250004764549	0	33	-1.0	-51.32	300.46	1.22	-50.10
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CC1	REAL250004764550	0	31	-1.0	-47.66	275.88	3.94	-43.72
CCC1=C(C(=O)[N-]S(=O)(=O)CC)N=NN1CC	REAL250004764551	0	32	-1.0	-54.07	285.18	-0.28	-54.35
CCS(=O)(=O)[N-]C(=O)CCC1=CC(Cl)=CS1	REAL250004764552	0	27	-1.0	-44.96	276.85	2.45	-42.51
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC=C(C)C)=C1	REAL250004764553	0	38	-1.0	-55.67	329.69	3.72	-51.95
CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=C(F)C=C12	REAL250004764554	0	31	-1.0	-53.98	286.75	2.16	-51.82
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(F)=C1	REAL250004764555	0	30	-1.0	-46.17	271.69	2.63	-43.54
CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1C(C)C	REAL250004764556	0	33	-1.0	-51.72	309.91	1.31	-50.41
CCS(=O)(=O)[N-]C(=O)CC1OCCC2=CC=CC=C21	REAL250004764557	0	35	-1.0	-53.06	296.87	2.89	-50.17
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C(OC)=N1	REAL250004764558	0	33	-1.0	-56.50	299.21	0.41	-56.09
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=N2)=N1	REAL250004764559	0	30	-1.0	-53.27	282.50	1.84	-51.43
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CC1	REAL250004764560	0	31	-1.0	-56.05	282.39	3.35	-52.70
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC(NC)=C1	REAL250004764561	0	28	-1.0	-46.42	273.00	-0.24	-46.66
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004764562	0	24	-1.0	-52.48	244.66	0.71	-51.77
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC([N+](=O)[O-])=C1	REAL250004764563	0	26	-1.0	-44.53	270.89	2.63	-41.90
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1N(C)C(C)C	REAL250004764564	0	41	-1.0	-55.24	336.34	3.90	-51.34
CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=C(F)C=C2)N=C1	REAL250004764565	0	30	-1.0	-47.59	289.61	1.02	-46.57
CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(C(C)C)C=C1	REAL250004764566	0	42	-1.0	-47.05	343.41	5.18	-41.87
CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1F	REAL250004764567	0	33	-1.0	-51.83	292.84	3.36	-48.47
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004764568	0	33	-1.0	-49.77	286.68	3.23	-46.54
CCS(=O)(=O)[N-]C(=O)C1=COC(C2=CC=CC=C2)=N1	REAL250004764569	0	30	-1.0	-53.68	284.40	-0.27	-53.95
CCS(=O)(=O)[N-]C(=O)C(CC(C)C)C1=CC=CC=C1	REAL250004764570	0	39	-1.0	-49.88	323.53	4.50	-45.38
CCS(=O)(=O)[N-]C(=O)C(SC)C1=CC=CC=C1	REAL250004764571	0	31	-1.0	-51.90	288.12	3.01	-48.89
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(=O)N(C)C)=C1	REAL250004764572	0	36	-1.0	-69.29	313.76	1.23	-68.06
CCOC1=CC(C(=O)[N-]S(=O)(=O)CC)=CC=N1	REAL250004764573	0	30	-1.0	-50.13	275.18	-0.89	-51.02
CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)C(C)C	REAL250004764574	0	39	-1.0	-52.58	322.35	4.40	-48.18
CCS(=O)(=O)[N-]C(=O)CCC1=NC(C2=COC=C2)=NO1	REAL250004764575	0	32	-1.0	-46.68	302.59	-0.55	-47.23
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CC=N2)=C1	REAL250004764576	0	30	-1.0	-56.02	281.84	1.96	-54.06
CCS(=O)(=O)[N-]C(=O)C1CC2COCC(C1)C2=O	REAL250004764577	0	34	-1.0	-46.57	277.30	0.95	-45.62
CCCCSCCC(=O)[N-]S(=O)(=O)CC	REAL250004764578	0	33	-1.0	-45.05	297.53	2.76	-42.29
CCS(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=CC=C1	REAL250004764579	0	36	-1.0	-48.84	301.33	3.65	-45.19
CCS(=O)(=O)[N-]C(=O)CCCC1=NC(C2CC2)=NO1	REAL250004764580	0	35	-1.0	-51.90	314.20	0.74	-51.16
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N2CCCCC2)=N1	REAL250004764581	0	37	-1.0	-51.41	314.21	2.24	-49.17
CCS(=O)(=O)[N-]C(=O)C(C)CC1=C(C)ON=C1C	REAL250004764582	0	35	-1.0	-45.83	298.26	1.87	-43.96
CCS(=O)(=O)[N-]C(=O)C(C)CCC1=CC=CC(F)=C1	REAL250004764583	0	36	-1.0	-49.98	314.83	4.21	-45.77
CCS(=O)(=O)[N-]C(=O)CCN1C=C([N+](=O)[O-])C=N1	REAL250004764584	0	29	-1.0	-43.93	280.90	0.74	-43.19
CCS(=O)(=O)[N-]C(=O)CC1C(=O)NC2=CC=CC=C21	REAL250004764585	0	32	-1.0	-58.82	285.58	1.56	-57.26
CCCN(CC)C1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764586	0	41	-1.0	-54.30	342.36	4.52	-49.78
CCS(=O)(=O)[N-]C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004764587	0	31	-1.0	-62.01	277.48	3.18	-58.83
CCS(=O)(=O)[N-]C(=O)C1=CSC(C2=CN=CC=N2)=N1	REAL250004764588	0	28	-1.0	-58.74	282.04	-1.64	-60.38
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)CC	REAL250004764589	0	36	-1.0	-58.33	312.43	-0.24	-58.57
CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CS1	REAL250004764590	0	26	-1.0	-59.64	261.30	0.90	-58.74
CCS(=O)(=O)[N-]C(=O)C1=CNC(Br)=C1	REAL250004764591	0	22	-1.0	-52.68	234.29	-0.25	-52.93
CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C(C)=N1	REAL250004764592	0	30	-1.0	-67.49	273.94	2.40	-65.09
CCCNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC)=C1	REAL250004764593	0	37	-1.0	-63.22	325.38	1.36	-61.86
CCN1C=C(C(=O)[N-]S(=O)(=O)CC)C(C(C)C)=N1	REAL250004764594	0	36	-1.0	-53.63	311.49	1.89	-51.74
CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CN=C1	REAL250004764595	0	33	-1.0	-50.22	294.59	0.65	-49.57
CCC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764596	0	39	-1.0	-47.19	326.07	4.70	-42.49
CCC(CC(=O)[N-]S(=O)(=O)CC)C1=CC=C(C)C=C1	REAL250004764597	0	39	-1.0	-47.79	324.97	4.57	-43.22
CCS(=O)(=O)[N-]C(=O)[C@@H](NC(=O)COC)C(C)C	REAL250004764598	0	37	-1.0	-46.87	314.36	-0.29	-47.16
CCS(=O)(=O)[N-]C(=O)CC1=CNC2=C(C)C=CC=C12	REAL250004764599	0	34	-1.0	-53.94	301.48	2.75	-51.19
CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004764600	0	27	-1.0	-58.71	252.84	1.12	-57.59
CCS(=O)(=O)[N-]C(=O)C1=CN(CCC(C)C)N=N1	REAL250004764601	0	35	-1.0	-51.56	307.46	0.57	-50.99
CCS(=O)(=O)[N-]C(=O)CCC1=CNC2=C(C)C=CC=C12	REAL250004764602	0	37	-1.0	-51.98	322.88	3.55	-48.43
CCCCCCCCOCC(=O)[N-]S(=O)(=O)CC	REAL250004764603	0	42	-1.0	-50.03	351.90	3.99	-46.04
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(Cl)=C1	REAL250004764604	0	30	-1.0	-46.03	282.02	3.08	-42.95
CCS(=O)(=O)[N-]C(=O)C1=CN(CC2=CC=CC=N2)N=N1	REAL250004764605	0	32	-1.0	-57.56	301.47	-0.29	-57.85
CCS(=O)(=O)[N-]C(=O)C(C)CCC1=CC=CC=C1F	REAL250004764606	0	36	-1.0	-51.76	313.98	4.17	-47.59
CCCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC	REAL250004764607	0	44	-1.0	-49.81	344.92	4.34	-45.47
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1F	REAL250004764608	0	30	-1.0	-44.65	276.71	2.65	-42.00
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C(F)=C1	REAL250004764609	0	30	-1.0	-43.75	277.96	2.68	-41.07
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)CC)S1	REAL250004764610	0	29	-1.0	-49.35	277.01	0.79	-48.56
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CCC2)C=C1	REAL250004764611	0	35	-1.0	-50.83	303.84	3.06	-47.77
CCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C2=CC=CC=C12	REAL250004764612	0	35	-1.0	-57.75	313.12	4.32	-53.43
CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004764613	0	26	-1.0	-49.75	257.62	0.90	-48.85
CCS(=O)(=O)[N-]C(=O)C1CCSC2=CC=CC=C21	REAL250004764614	0	32	-1.0	-50.53	287.00	3.18	-47.35
CCOC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004764615	0	31	-1.0	-54.00	283.21	2.89	-51.11
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)N1C	REAL250004764616	0	35	-1.0	-53.28	302.49	4.53	-48.75
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NC=N2)C(C)=C1	REAL250004764617	0	33	-1.0	-51.03	300.20	5.00	-46.03
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NC=N2)C=C1C	REAL250004764618	0	33	-1.0	-51.27	295.13	4.60	-46.67
CCS(=O)(=O)[N-]C(=O)C1CC12CCC1=CC=CC=C12	REAL250004764619	0	35	-1.0	-50.59	302.40	4.39	-46.20
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004764620	0	31	-1.0	-59.51	280.12	1.10	-58.41
CCS(=O)(=O)[N-]C(=O)C(C)CC1=C(C)N(C)N=C1C	REAL250004764621	0	39	-1.0	-49.89	323.72	1.90	-47.99
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Cl	REAL250004764622	0	24	-1.0	-51.11	244.35	1.98	-49.13
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=CSC=N2)=C1	REAL250004764623	0	30	-1.0	-61.34	288.53	2.17	-59.17
CCS(=O)(=O)[N-]C(=O)C1CC12CCCC1=CC=CC=C12	REAL250004764624	0	38	-1.0	-52.67	305.27	4.99	-47.68
CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1OC(F)F	REAL250004764625	0	28	-1.0	-49.72	269.44	2.20	-47.52
CCS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC(F)=C1F	REAL250004764626	0	31	-1.0	-57.31	288.08	3.49	-53.82
CCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C(C)C	REAL250004764627	0	36	-1.0	-48.84	299.79	4.40	-44.44
CCCOC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764628	0	40	-1.0	-47.72	342.60	3.87	-43.85
CCS(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1F	REAL250004764629	0	27	-1.0	-48.22	260.20	2.14	-46.08
CCC(OC1=CC=CC(C)=C1)C(=O)[N-]S(=O)(=O)CC	REAL250004764630	0	37	-1.0	-53.20	311.25	3.65	-49.55
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CN1C=NC=N1	REAL250004764631	0	33	-1.0	-58.68	294.08	4.68	-54.00
CCS(=O)(=O)[N-]C(=O)C(C)(C)OC1=CC=CC=C1	REAL250004764632	0	34	-1.0	-50.39	285.55	2.64	-47.75
CCS(=O)(=O)[N-]C(=O)C1=CN(CC(N)=O)N=N1	REAL250004764633	0	27	-1.0	-63.36	262.40	-5.29	-68.65
CCS(=O)(=O)[N-]C(=O)C1CCC(C2=CC=CC=C2)CC1	REAL250004764634	0	40	-1.0	-48.65	327.74	5.05	-43.60
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764635	0	30	-1.0	-52.38	283.01	2.25	-50.13
CCS(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004764636	0	37	-1.0	-50.18	302.32	3.72	-46.46
CCS(=O)(=O)[N-]C(=O)CCNC(=O)CC(C)C	REAL250004764637	0	36	-1.0	-53.90	307.66	-0.45	-54.35
CCS(=O)(=O)[N-]C(=O)C(C)CSC(F)(F)F	REAL250004764638	0	27	-1.0	-42.41	271.20	1.46	-40.95
CCS(=O)(=O)[N-]C(=O)C1SCCC2=CC=CC=C21	REAL250004764639	0	32	-1.0	-55.92	286.12	3.31	-52.61
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=CN(C)N=C2)=C1	REAL250004764640	0	34	-1.0	-60.58	306.04	2.76	-57.82
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004764641	0	29	-1.0	-55.87	261.76	1.89	-53.98
CCS(=O)(=O)[N-]C(=O)CCC1=CNC2=CC(C)=CC=C12	REAL250004764642	0	37	-1.0	-51.74	323.03	3.56	-48.18
CCOC(C)C1=NC=C(C(=O)[N-]S(=O)(=O)CC)S1	REAL250004764643	0	33	-1.0	-50.04	309.77	-0.02	-50.06
CCC(OC1CCCC(C)C1)C(=O)[N-]S(=O)(=O)CC	REAL250004764644	0	43	-1.0	-54.16	338.37	3.92	-50.24
CCS(=O)(=O)[N-]C(=O)C(C)CCOC1=CC=CC=C1	REAL250004764645	0	37	-1.0	-50.77	316.88	2.96	-47.81
CCC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764646	0	37	-1.0	-51.25	315.91	3.13	-48.12
CCS(=O)(=O)[N-]C(=O)C1CCN(C2=CN=CC=N2)CC1	REAL250004764647	0	37	-1.0	-50.35	311.47	0.03	-50.32
CCS(=O)(=O)[N-]C(=O)CC1(CS(C)(=O)=O)CC1	REAL250004764648	0	33	-1.0	-50.42	296.89	-1.34	-51.76
CCS(=O)(=O)[N-]C(=O)CCCC1=CSC(C)=N1	REAL250004764649	0	32	-1.0	-53.14	297.49	1.35	-51.79
CCS(=O)(=O)[N-]C(=O)CC1=COC2=CC(F)=CC=C12	REAL250004764650	0	30	-1.0	-47.85	282.59	2.47	-45.38
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(Cl)S1	REAL250004764651	0	27	-1.0	-45.90	274.28	2.38	-43.52
CCC1=CC=C(C(C)(C)C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764652	0	39	-1.0	-50.33	323.85	4.39	-45.94
CCS(=O)(=O)[N-]C(=O)C1CC(OCC2=CC=CC=C2)C1	REAL250004764653	0	38	-1.0	-48.11	329.72	3.31	-44.80
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=C2)N=C1	REAL250004764654	0	31	-1.0	-47.46	284.01	3.52	-43.94
CCS(=O)(=O)[N-]C(=O)CCCC1=C(C)SC(C)=C1	REAL250004764655	0	36	-1.0	-48.69	320.95	4.03	-44.66
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC2=CC=CC=C2C=C1	REAL250004764656	0	36	-1.0	-50.79	311.18	4.80	-45.99
CCC(OC1=CC=CC=C1F)C(=O)[N-]S(=O)(=O)CC	REAL250004764657	0	34	-1.0	-57.23	296.20	3.10	-54.13
CCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004764658	0	29	-1.0	-48.24	270.44	0.60	-47.64
CCS(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004764659	0	35	-1.0	-45.88	296.96	-0.63	-46.51
CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC(OC)=C1	REAL250004764660	0	37	-1.0	-49.29	312.68	2.53	-46.76
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC2=CC=CC=C2O1	REAL250004764661	0	33	-1.0	-55.26	296.25	3.69	-51.57
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2=CC=CC=C2)O1	REAL250004764662	0	32	-1.0	-51.54	301.29	3.42	-48.12
CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC=C2N=C1	REAL250004764663	0	32	-1.0	-50.66	279.71	2.35	-48.31
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C=C1F	REAL250004764664	0	27	-1.0	-50.31	257.19	2.22	-48.09
CCS(=O)(=O)[N-]C(=O)C1CCCC(C(=O)OC)C1	REAL250004764665	0	36	-1.0	-49.20	298.64	2.03	-47.17
CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)ON=C1C	REAL250004764666	0	26	-1.0	-50.37	260.27	0.50	-49.87
CCS(=O)(=O)[N-]C(=O)C1=C(Br)C=CO1	REAL250004764667	0	21	-1.0	-49.99	227.03	-0.06	-50.05
CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1C	REAL250004764668	0	33	-1.0	-48.74	287.09	1.48	-47.26
CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C2=CN(C)N=C2)=N1	REAL250004764669	0	33	-1.0	-53.79	306.02	-1.78	-55.57
CCS(=O)(=O)[N-]C(=O)CCC1=NN=C(C(C)C)O1	REAL250004764670	0	34	-1.0	-47.38	304.15	-2.87	-50.25
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1[N+](=O)[O-]	REAL250004764671	0	32	-1.0	-53.05	288.42	3.28	-49.77
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(C)C)=C1	REAL250004764672	0	33	-1.0	-59.18	289.25	0.84	-58.34
CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=C(C)C(C)=C1	REAL250004764673	0	40	-1.0	-50.77	338.11	3.65	-47.12
CCS(=O)(=O)[N-]C(=O)C1(C)CCN(C(C)=O)C1	REAL250004764674	0	34	-1.0	-51.51	288.04	0.03	-51.48
CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(CSC)=C1	REAL250004764675	0	31	-1.0	-48.95	297.37	3.37	-45.58
CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(OC)C=C1	REAL250004764676	0	37	-1.0	-47.48	312.67	2.54	-44.94
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(SCC#N)=C1	REAL250004764677	0	29	-1.0	-58.99	286.96	3.06	-55.93
CCS(=O)(=O)[N-]C(=O)C1=NC2=CC(Cl)=CC=C2C=C1	REAL250004764678	0	29	-1.0	-54.54	284.76	2.22	-52.32
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)(C)C)C=C1	REAL250004764679	0	37	-1.0	-51.24	306.27	2.61	-48.63
CCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(C)S1	REAL250004764680	0	33	-1.0	-48.94	303.35	3.52	-45.42
CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC(Cl)=C1	REAL250004764681	0	31	-1.0	-47.78	295.08	3.83	-43.95
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NNC(C)=N2)C=C1	REAL250004764682	0	33	-1.0	-54.88	303.00	2.20	-52.68
CCS(=O)(=O)[N-]C(=O)CCC1=CNC2=CC=C(C)C=C12	REAL250004764683	0	37	-1.0	-52.29	323.02	3.58	-48.71
CCS(=O)(=O)[N-]C(=O)C=CSCC1=CC=CO1	REAL250004764684	0	29	-1.0	-50.39	286.11	1.99	-48.40
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1Cl	REAL250004764685	0	31	-1.0	-48.99	292.07	1.77	-47.22
CCS(=O)(=O)[N-]C(=O)C1=C2CCCCC2=NN1C	REAL250004764686	0	34	-1.0	-50.74	286.14	2.01	-48.73
CCS(=O)(=O)[N-]C(=O)C1(CCOC)CCCC1	REAL250004764687	0	37	-1.0	-48.88	298.76	1.78	-47.10
CCS(=O)(=O)[N-]C(=O)COCC=CC1=CC=CC=C1	REAL250004764688	0	35	-1.0	-52.47	313.96	3.60	-48.87
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764689	0	36	-1.0	-51.98	304.57	4.03	-47.95
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC([N+](=O)[O-])=C1	REAL250004764690	0	32	-1.0	-49.07	297.96	3.52	-45.55
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004764691	0	24	-1.0	-54.88	246.70	2.01	-52.87
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)S1	REAL250004764692	0	33	-1.0	-52.18	297.56	3.02	-49.16
CCC1=NOC(CC)=C1CC(=O)[N-]S(=O)(=O)CC	REAL250004764693	0	35	-1.0	-48.70	307.29	2.32	-46.38
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004764694	0	27	-1.0	-47.27	260.21	2.15	-45.12
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004764695	0	27	-1.0	-45.10	261.05	2.16	-42.94
CCS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004764696	0	27	-1.0	-52.64	258.98	2.10	-50.54
CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(C(F)(F)F)=C1	REAL250004764697	0	27	-1.0	-44.15	271.41	2.54	-41.61
CCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C1=CC=CC=N1	REAL250004764698	0	32	-1.0	-58.19	301.16	1.47	-56.72
CCS(=O)(=O)[N-]C(=O)C(C)(C)OC1=CC=C(C#N)C=C1	REAL250004764699	0	35	-1.0	-46.52	306.36	3.06	-43.46
CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=C(C)C=C1C	REAL250004764700	0	40	-1.0	-50.25	341.19	3.86	-46.39
CCS(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004764701	0	34	-1.0	-51.37	301.53	4.30	-47.07
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004764702	0	27	-1.0	-51.44	260.09	2.14	-49.30
CCS(=O)(=O)[N-]C(=O)CCOC(C)CC(C)C	REAL250004764703	0	39	-1.0	-46.05	323.60	1.96	-44.09
CCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)(F)F)N=C1C	REAL250004764704	0	30	-1.0	-52.73	287.88	1.09	-51.64
CCN(CC)C(=O)CCC(=O)[N-]S(=O)(=O)CC	REAL250004764705	0	36	-1.0	-48.73	307.50	1.25	-47.48
CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(OC)=C1	REAL250004764706	0	28	-1.0	-47.56	261.66	0.82	-46.74
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(F)(F)F)=C1	REAL250004764707	0	28	-1.0	-48.67	271.94	1.26	-47.41
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=C1	REAL250004764708	0	27	-1.0	-49.15	264.10	2.62	-46.53
CCS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=N1	REAL250004764709	0	30	-1.0	-52.17	286.62	1.72	-50.45
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(OC)=CC=C2OC1	REAL250004764710	0	34	-1.0	-51.88	301.22	1.23	-50.65
CCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(F)(C3)C1)C2	REAL250004764711	0	38	-1.0	-52.70	296.65	3.29	-49.41
CCS(=O)(=O)[N-]C(=O)C1=NN(C2CCCC2)C=C1	REAL250004764712	0	34	-1.0	-57.34	292.58	1.76	-55.58
CCS(=O)(=O)[N-]C(=O)C1=C(CC(C)C)N=C(C)S1	REAL250004764713	0	35	-1.0	-50.82	312.08	1.97	-48.85
CCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCCC1	REAL250004764714	0	39	-1.0	-49.39	299.84	3.22	-46.17
CCS(=O)(=O)[N-]C(=O)CCC1=CN(C)C2=CC=CC=C12	REAL250004764715	0	37	-1.0	-52.55	324.09	4.63	-47.92
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C2OCCC2=C1	REAL250004764716	0	35	-1.0	-48.23	305.64	2.68	-45.55
CCCCCC(C(=O)[N-]S(=O)(=O)CC)C(C)C	REAL250004764717	0	41	-1.0	-47.75	322.65	4.29	-43.46
CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCCC1	REAL250004764718	0	34	-1.0	-49.17	290.11	2.56	-46.61
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(OC)C=C1	REAL250004764719	0	37	-1.0	-50.78	310.43	2.25	-48.53
CCOCCC1(C(=O)[N-]S(=O)(=O)CC)CCCC1	REAL250004764720	0	40	-1.0	-49.07	320.61	2.75	-46.32
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(OCC(F)F)=C1	REAL250004764721	0	30	-1.0	-55.39	285.37	0.18	-55.21
CCOCCC1(C(=O)[N-]S(=O)(=O)CC)CCC1	REAL250004764722	0	37	-1.0	-50.60	306.98	1.42	-49.18
CCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C(=O)OC)=C1C	REAL250004764723	0	34	-1.0	-54.16	308.32	0.81	-53.35
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C2=CC=CC=C2)=C1	REAL250004764724	0	33	-1.0	-51.12	295.33	3.08	-48.04
CCS(=O)(=O)[N-]C(=O)C1=C(F)C=CC(OC)=C1F	REAL250004764725	0	28	-1.0	-61.47	269.29	0.64	-60.83
CCC(CC)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004764726	0	36	-1.0	-49.14	305.63	2.74	-46.40
CCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CCC1	REAL250004764727	0	37	-1.0	-50.67	297.88	5.02	-45.65
CCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=C2F)=NN1	REAL250004764728	0	31	-1.0	-49.60	291.27	1.47	-48.13
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC(C)C)=C1	REAL250004764729	0	33	-1.0	-47.88	290.46	0.52	-47.36
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)O1	REAL250004764730	0	27	-1.0	-46.96	265.34	0.19	-46.77
CCS(=O)(=O)[N-]C(=O)C1=CC(F)=C(C)C=C1F	REAL250004764731	0	27	-1.0	-51.70	257.19	2.23	-49.47
CCC(CC)N1C=CC(C(=O)[N-]S(=O)(=O)CC)=N1	REAL250004764732	0	36	-1.0	-58.31	308.41	1.99	-56.32
CC[C@H](NC(=O)OC(C)(C)C)C(=O)[N-]S(=O)(=O)CC	REAL250004764733	0	40	-1.0	-44.94	326.93	-0.40	-45.34
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)C(F)=C1	REAL250004764734	0	30	-1.0	-49.39	285.25	2.15	-47.24
CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)C(C)(C)C2=C1	REAL250004764735	0	35	-1.0	-49.51	309.22	0.96	-48.55
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC(C)C)=C1	REAL250004764736	0	33	-1.0	-50.59	295.32	0.03	-50.56
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)NC)=N1	REAL250004764737	0	30	-1.0	-50.27	280.69	-2.12	-52.39
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004764738	0	32	-1.0	-55.98	281.92	1.40	-54.58
CCCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC)=C1C	REAL250004764739	0	36	-1.0	-53.25	314.46	1.75	-51.50
CCS(=O)(=O)[N-]C(=O)C(C)SC1=CC=CC=N1	REAL250004764740	0	30	-1.0	-51.90	281.78	1.88	-50.02
CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(C)=C1	REAL250004764741	0	27	-1.0	-47.93	261.39	2.55	-45.38
CCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004764742	0	31	-1.0	-46.96	282.69	-0.14	-47.10
CCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004764743	0	31	-1.0	-45.90	268.05	1.97	-43.93
CCC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)CC	REAL250004764744	0	40	-1.0	-52.85	319.34	3.25	-49.60
CCOC(CC(=O)[N-]S(=O)(=O)CC)C(C)C	REAL250004764745	0	36	-1.0	-50.22	296.81	1.74	-48.48
CCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004764746	0	30	-1.0	-55.73	274.29	0.26	-55.47
CCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004764747	0	27	-1.0	-50.96	262.83	2.83	-48.13
CCS(=O)(=O)[N-]C(=O)C(C)OC1CCCCCC1	REAL250004764748	0	40	-1.0	-51.76	317.71	3.14	-48.62
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004764749	0	28	-1.0	-51.62	268.81	2.70	-48.92
CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004764750	0	24	-1.0	-44.96	249.11	2.04	-42.92
CCS(=O)(=O)[N-]C(=O)CC1=NN(C2=CC=CC=C2)C=C1	REAL250004764751	0	34	-1.0	-60.72	306.38	3.22	-57.50
CCS(=O)(=O)[N-]C(=O)C1(NC(=O)OC(C)(C)C)CC1	REAL250004764752	0	38	-1.0	-55.31	323.99	-0.33	-55.64
CCS(=O)(=O)[N-]C(=O)COC1=C(C)N(C)N=C1C	REAL250004764753	0	34	-1.0	-53.74	305.20	0.78	-52.96
CCCN1N=CC(C(=O)[N-]S(=O)(=O)CC)=C1C1CC1	REAL250004764754	0	37	-1.0	-51.61	317.56	2.61	-49.00
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CC	REAL250004764755	0	31	-1.0	-48.50	282.65	1.07	-47.43
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC(C)C)N=C1	REAL250004764756	0	36	-1.0	-51.22	308.41	2.05	-49.17
CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(SC)=C1	REAL250004764757	0	28	-1.0	-46.70	271.90	2.52	-44.18
CCS(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004764758	0	24	-1.0	-47.70	251.77	0.82	-46.88
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2=CC=CN=C2)S1	REAL250004764759	0	29	-1.0	-50.35	286.74	0.50	-49.85
CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(CC(C)C)N=C1	REAL250004764760	0	40	-1.0	-52.43	330.84	2.88	-49.55
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(OC)=C1	REAL250004764761	0	32	-1.0	-48.95	293.96	1.94	-47.01
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004764762	0	30	-1.0	-48.25	272.94	2.79	-45.46
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1C	REAL250004764763	0	27	-1.0	-48.01	258.73	2.59	-45.42
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C(=O)OC	REAL250004764764	0	36	-1.0	-58.07	315.93	3.26	-54.81
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004764765	0	30	-1.0	-56.83	272.83	0.18	-56.65
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=C2)C=C1	REAL250004764766	0	31	-1.0	-50.55	281.77	3.86	-46.69
CCS(=O)(=O)[N-]C(=O)C1=NC2=CC=C(OC)C=C2C=C1	REAL250004764767	0	33	-1.0	-55.21	297.52	1.02	-54.19
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=N1	REAL250004764768	0	30	-1.0	-47.02	274.92	-0.88	-47.90
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCCOC)N=C1	REAL250004764769	0	34	-1.0	-48.94	308.54	-1.61	-50.55
CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OCCOC	REAL250004764770	0	34	-1.0	-60.57	306.46	-0.57	-61.14
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC2CC2)N=C1	REAL250004764771	0	34	-1.0	-46.75	306.59	0.70	-46.05
CCCCN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764772	0	41	-1.0	-54.27	341.80	4.37	-49.90
CCN(C1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1)C(C)C	REAL250004764773	0	41	-1.0	-54.36	331.18	4.02	-50.34
CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OCC(C)C	REAL250004764774	0	36	-1.0	-57.56	314.44	1.65	-55.91
CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C(C)C)CC1	REAL250004764775	0	39	-1.0	-48.59	306.39	3.33	-45.26
CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC(Cl)=C1	REAL250004764776	0	31	-1.0	-49.83	289.98	3.76	-46.07
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(F)=CC=C2OC1	REAL250004764777	0	30	-1.0	-48.80	278.18	2.02	-46.78
CCS(=O)(=O)[N-]C(=O)C1COC2=CC=C(F)C=C2C1	REAL250004764778	0	32	-1.0	-44.60	285.64	1.94	-42.66
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1Cl	REAL250004764779	0	27	-1.0	-52.95	257.21	2.51	-50.44
CCC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764780	0	39	-1.0	-52.09	316.30	4.25	-47.84
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004764781	0	30	-1.0	-61.24	274.27	2.79	-58.45
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC2CCC2)=C1	REAL250004764782	0	34	-1.0	-50.68	301.43	0.68	-50.00
CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OCC(F)F	REAL250004764783	0	30	-1.0	-63.05	285.85	0.50	-62.55
CCS(=O)(=O)[N-]C(=O)C1=CSC(C2CCCO2)=N1	REAL250004764784	0	31	-1.0	-54.29	290.73	-0.73	-55.02
CCS(=O)(=O)[N-]C(=O)C1=CSC(S(C)(=O)=O)=C1	REAL250004764785	0	27	-1.0	-57.08	279.88	-2.09	-59.17
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2=NN=CN2)C=C1	REAL250004764786	0	33	-1.0	-64.44	302.75	3.32	-61.12
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2=NNC=N2)C=C1	REAL250004764786	1	33	-1.0	-57.70	303.37	2.93	-54.77
CCS(=O)(=O)[N-]C(=O)CN(C)CC1=CC=CC=C1	REAL250004764787	0	35	-1.0	-48.52	299.05	1.10	-47.42
CCS(=O)(=O)[N-]C(=O)C(C)N1CCC2=CC=CC=C2C1	REAL250004764788	0	39	-1.0	-52.97	313.70	1.51	-51.46
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=N2)C=C1	REAL250004764789	0	30	-1.0	-54.03	279.32	1.30	-52.73
C=CC(CC(=O)[N-]S(=O)(=O)CC)C1=CC=CC=C1	REAL250004764790	0	34	-1.0	-46.83	297.67	3.83	-43.00
CCS(=O)(=O)[N-]C(=O)C1=C(F)C=CC(C)=C1F	REAL250004764791	0	27	-1.0	-60.53	260.30	1.98	-58.55
CCS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004764792	0	26	-1.0	-48.37	252.06	1.11	-47.26
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004764793	0	36	-1.0	-49.85	299.52	1.44	-48.41
CCN(CC(=O)[N-]S(=O)(=O)CC)C1=CC=CC=C1	REAL250004764794	0	35	-1.0	-49.83	300.96	3.22	-46.61
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1=CC=CS1	REAL250004764795	0	31	-1.0	-54.00	295.37	1.81	-52.19
CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C=N1	REAL250004764796	0	30	-1.0	-62.60	280.65	3.01	-59.59
CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC(C)=CN12	REAL250004764797	0	30	-1.0	-56.52	271.75	2.70	-53.82
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)F	REAL250004764798	0	27	-1.0	-57.39	260.22	-0.05	-57.44
CCS(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004764799	0	32	-1.0	-54.26	275.21	2.93	-51.33
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(C)C)=N1	REAL250004764800	0	33	-1.0	-52.97	295.98	-0.07	-53.04
CCS(=O)(=O)[N-]C(=O)C1=C(C)NC2=CC=C(OC)C=C21	REAL250004764801	0	35	-1.0	-64.20	310.47	1.17	-63.03
CCS(=O)(=O)[N-]C(=O)C1CCCC2=C1C=CS2	REAL250004764802	0	31	-1.0	-49.03	274.67	3.22	-45.81
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)S1	REAL250004764803	0	29	-1.0	-49.47	276.29	0.61	-48.86
CCCCN1N=CC(C(=O)[N-]S(=O)(=O)CC)=C1C	REAL250004764804	0	36	-1.0	-50.93	310.71	2.01	-48.92
CCS(=O)(=O)[N-]C(=O)CCCC1=C(C)C=CS1	REAL250004764805	0	33	-1.0	-48.73	300.01	3.28	-45.45
CCS(=O)(=O)[N-]C(=O)CCCNC(=O)C1=CC=CN=C1	REAL250004764806	0	36	-1.0	-50.65	321.31	-0.47	-51.12
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2N1	REAL250004764807	0	31	-1.0	-50.94	280.45	1.84	-49.10
CCC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CC)C1	REAL250004764808	0	34	-1.0	-54.57	292.41	0.41	-54.16
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C#N)=C2)CC1	REAL250004764809	0	32	-1.0	-50.62	290.33	4.26	-46.36
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004764810	0	32	-1.0	-49.36	281.05	1.50	-47.86
CCS(=O)(=O)[N-]C(=O)C1CC1C1=C(C)C=CS1	REAL250004764811	0	31	-1.0	-49.09	288.03	3.14	-45.95
CCS(=O)(=O)[N-]C(=O)CSCC1=CSC=N1	REAL250004764812	0	27	-1.0	-52.10	277.41	0.39	-51.71
CCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=C2)=NS1	REAL250004764813	0	30	-1.0	-47.94	289.63	2.59	-45.35
CCS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CC1	REAL250004764814	0	39	-1.0	-48.17	302.16	3.18	-44.99
CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)N(C)C2=C1	REAL250004764815	0	31	-1.0	-50.61	283.94	0.35	-50.26
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(CC(C)C)C=C1	REAL250004764816	0	40	-1.0	-50.91	339.39	5.24	-45.67
CCSC1=CC=C(CC(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764817	0	34	-1.0	-48.01	310.03	3.91	-44.10
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCOCC2)C=C1	REAL250004764818	0	37	-1.0	-52.37	309.74	0.30	-52.07
CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1C	REAL250004764819	0	27	-1.0	-46.11	258.71	2.60	-43.51
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CO2)S1	REAL250004764820	0	28	-1.0	-51.58	279.77	2.30	-49.28
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(CC(C)C)C=C1	REAL250004764821	0	42	-1.0	-47.88	350.94	5.53	-42.35
CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(F)C=C1F	REAL250004764822	0	33	-1.0	-47.42	294.62	3.33	-44.09
CCS(=O)(=O)[N-]C(=O)CSCC1=CSC=N1	REAL250004764823	0	27	-1.0	-52.10	277.41	0.39	-51.71
CCS(=O)(=O)[N-]C(=O)CCC(C)C1=CC=CC=C1	REAL250004764824	0	36	-1.0	-48.95	305.52	3.98	-44.97
CCC(CC(=O)[N-]S(=O)(=O)CC)C1=CC=C(OC)C=C1	REAL250004764825	0	40	-1.0	-47.55	332.36	3.20	-44.35
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004764826	0	27	-1.0	-63.37	257.25	-0.56	-63.93
CCS(=O)(=O)[N-]C(=O)CC1CCC(C(C)(C)C)CC1	REAL250004764827	0	45	-1.0	-48.23	329.97	4.06	-44.17
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=C1F	REAL250004764828	0	32	-1.0	-58.10	281.43	1.92	-56.18
CCOC(=O)NCCCC(=O)[N-]S(=O)(=O)CC	REAL250004764829	0	34	-1.0	-48.03	303.33	-1.50	-49.53
CCS(=O)(=O)[N-]C(=O)CC1CCCCC1(C)C	REAL250004764830	0	39	-1.0	-48.74	294.90	2.91	-45.83
CCS(=O)(=O)[N-]C(=O)CC1CSCCS1	REAL250004764831	0	29	-1.0	-48.40	270.75	1.88	-46.52
CCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004764832	0	31	-1.0	-53.21	269.41	0.76	-52.45
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC(C)C)N=C1	REAL250004764833	0	39	-1.0	-50.60	328.28	2.52	-48.08
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1F	REAL250004764834	0	30	-1.0	-47.12	281.61	2.95	-44.17
CCS(=O)(=O)[N-]C(=O)C1=CSC(C2=CC=NC=C2)=N1	REAL250004764835	0	29	-1.0	-53.93	287.01	0.34	-53.59
CCCC1CC(C(=O)[N-]S(=O)(=O)CC)CCO1	REAL250004764836	0	37	-1.0	-48.11	298.93	1.41	-46.70
CCS(=O)(=O)[N-]C(=O)CCCC1=CSC=C1	REAL250004764837	0	30	-1.0	-48.14	281.22	2.56	-45.58
CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=C(OC)C=C1	REAL250004764838	0	36	-1.0	-47.98	319.26	1.99	-45.99
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004764839	0	29	-1.0	-62.95	268.71	1.95	-61.00
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004764840	0	29	-1.0	-51.01	266.47	1.86	-49.15
CCC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004764841	0	32	-1.0	-52.95	289.00	2.75	-50.20
CCS(=O)(=O)[N-]C(=O)CCCCCCC(C)=O	REAL250004764842	0	37	-1.0	-51.16	319.03	2.86	-48.30
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1F	REAL250004764843	0	29	-1.0	-53.12	271.00	1.90	-51.22
CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1=CC=CC=C1	REAL250004764844	0	32	-1.0	-47.14	289.52	2.90	-44.24
CCS(=O)(=O)[N-]C(=O)C1CN(C(=O)OC(C)(C)C)C1	REAL250004764845	0	38	-1.0	-57.43	322.22	0.63	-56.80
CCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004764846	0	30	-1.0	-50.72	270.99	1.31	-49.41
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004764847	0	26	-1.0	-64.43	253.61	0.52	-63.91
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(=O)OC)C=N1	REAL250004764848	0	28	-1.0	-45.58	272.40	-1.68	-47.26
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004764849	0	30	-1.0	-49.73	270.90	1.72	-48.01
CCS(=O)(=O)[N-]C(=O)[C@H](OC)C1=CC=CC=C1	REAL250004764850	0	31	-1.0	-52.96	280.48	2.10	-50.86
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1Cl	REAL250004764851	0	30	-1.0	-53.49	274.17	3.04	-50.45
CCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004764852	0	34	-1.0	-50.11	281.90	4.69	-45.42
CCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)NC(C)=O	REAL250004764853	0	36	-1.0	-45.39	296.15	-0.54	-45.93
CCS(=O)(=O)[N-]C(=O)C1=CC=C(SC2CC2)C=C1	REAL250004764854	0	32	-1.0	-50.59	297.11	4.08	-46.51
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC2=CC=CC=C21	REAL250004764855	0	32	-1.0	-52.11	283.67	2.37	-49.74
CCN(CC)S(=O)(=O)CC(=O)[N-]S(=O)(=O)CC	REAL250004764856	0	34	-1.0	-57.30	305.15	-1.90	-59.20
CCS(=O)(=O)[N-]C(=O)CN(C)C1CCSC1	REAL250004764857	0	33	-1.0	-46.33	282.84	-0.21	-46.54
CCS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004764857	1	34	0.0	-41.48	283.26	1.98	-39.50
CCS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004764857	1	34	0.0	-40.47	284.64	1.99	-38.48
CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)ON=C1C	REAL250004764858	0	30	-1.0	-48.76	278.78	1.80	-46.96
CCC(CC)N1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CC	REAL250004764859	0	39	-1.0	-50.22	327.57	3.31	-46.91
CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)C=C1C	REAL250004764860	0	36	-1.0	-50.11	303.84	3.73	-46.38
CCS(=O)(=O)[N-]C(=O)C(C)CCCC1=CC=CC=C1	REAL250004764861	0	39	-1.0	-48.57	329.90	4.92	-43.65
CCS(=O)(=O)[N-]C(=O)C1CCC2=C(Cl)C=CC=C21	REAL250004764862	0	31	-1.0	-48.21	287.09	3.59	-44.62
CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(C)C=C1	REAL250004764863	0	36	-1.0	-48.33	307.48	3.98	-44.35
CCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)OC)CC1	REAL250004764864	0	36	-1.0	-48.61	305.16	2.24	-46.37
CCN(C)C(C(=O)[N-]S(=O)(=O)CC)C1=CC=CC=C1	REAL250004764865	0	38	-1.0	-50.11	312.23	1.53	-48.58
CC[N@H+](C)C(C(=O)[N-]S(=O)(=O)CC)C1=CC=CC=C1	REAL250004764865	1	39	0.0	-38.28	309.99	3.66	-34.62
CC[N@@H+](C)C(C(=O)[N-]S(=O)(=O)CC)C1=CC=CC=C1	REAL250004764865	1	39	0.0	-38.32	310.11	3.70	-34.62
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C2NC=CC2=C1	REAL250004764866	0	34	-1.0	-51.72	301.11	2.89	-48.83
CCS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004764867	0	24	-1.0	-51.74	243.14	-0.67	-52.41
CCC(C(=O)[N-]S(=O)(=O)CC)C1=CC=C(OC)C=C1	REAL250004764868	0	37	-1.0	-49.22	314.33	2.52	-46.70
C=CCCOCCCCC(=O)[N-]S(=O)(=O)CC	REAL250004764869	0	37	-1.0	-46.99	321.17	2.01	-44.98
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1COC(C)(C)C	REAL250004764870	0	40	-1.0	-52.52	330.00	3.45	-49.07
CCC(C)N1N=C(C(=O)[N-]S(=O)(=O)CC)C=C1C	REAL250004764871	0	36	-1.0	-59.67	309.58	1.80	-57.87
CCS(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004764872	0	30	-1.0	-47.81	276.23	2.86	-44.95
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C(=O)OC	REAL250004764873	0	33	-1.0	-57.71	295.80	2.41	-55.30
CCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004764874	0	31	0.0	-61.65	276.23	3.51	-58.14
CCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=NC=C2C=C1	REAL250004764874	1	30	-1.0	-46.89	266.86	3.15	-43.74
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN=CC=N2)C=N1	REAL250004764875	0	31	-1.0	-54.58	288.48	-0.45	-55.03
CCS(=O)(=O)[N-]C(=O)CSC1=NN=NN1C	REAL250004764876	0	26	-1.0	-44.84	261.56	-1.36	-46.20
CCS(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C21	REAL250004764877	0	33	-1.0	-50.66	286.38	1.52	-49.14
CCS(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004764878	0	32	-1.0	-49.81	279.15	2.29	-47.52
CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C(F)(F)F	REAL250004764879	0	26	-1.0	-56.26	252.11	0.51	-55.75
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1=NC(C)=NO1	REAL250004764880	0	32	-1.0	-60.77	294.28	1.30	-59.47
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2=CC=CC=C2)O1	REAL250004764881	0	33	-1.0	-51.28	302.22	0.48	-50.80
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1=NN=C(C)O1	REAL250004764882	0	32	-1.0	-66.26	293.96	-1.61	-67.87
CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)N(C)N=C1	REAL250004764883	0	34	-1.0	-54.44	299.11	2.34	-52.10
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(SC)=C1	REAL250004764884	0	27	-1.0	-49.73	264.62	0.84	-48.89
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1CC	REAL250004764885	0	36	-1.0	-53.92	302.86	4.01	-49.91
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(F)(F)F	REAL250004764886	0	28	-1.0	-54.32	269.79	2.35	-51.97
CCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=CC(C)=C1	REAL250004764887	0	36	-1.0	-48.45	312.56	4.17	-44.28
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OCCOC)=C1	REAL250004764888	0	34	-1.0	-52.85	308.81	-1.62	-54.47
CCS(=O)(=O)[N-]C(=O)C1=C2C=NN(C)C2=NC(C)=C1	REAL250004764889	0	32	-1.0	-50.61	289.52	1.09	-49.52
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1OC	REAL250004764890	0	30	-1.0	-56.73	272.58	-0.12	-56.85
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004764891	0	32	-1.0	-48.40	276.05	1.17	-47.23
CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004764892	0	28	-1.0	-54.76	262.01	-0.10	-54.86
CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=S=NC2=C1	REAL250004764893	0	25	-1.0	-49.59	250.09	-0.19	-49.78
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(OC)C(C)=C1	REAL250004764894	0	34	-1.0	-51.51	299.47	2.36	-49.15
CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)NC1=O	REAL250004764895	0	30	-1.0	-65.59	266.36	-0.07	-65.66
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1=CC=CN=C1	REAL250004764896	0	33	-1.0	-58.36	298.98	0.82	-57.54
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1=CC=NC=C1	REAL250004764897	0	33	-1.0	-53.51	299.12	0.91	-52.60
CCS(=O)(=O)[N-]C(=O)CN1C(C)=NC2=CC=CC=C21	REAL250004764898	0	33	-1.0	-52.48	295.47	2.88	-49.60
CCC(C)OC1=CC(C(=O)[N-]S(=O)(=O)CC)=CC=N1	REAL250004764899	0	36	-1.0	-50.84	316.08	0.84	-50.00
CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C2CC2)C(C)=C1	REAL250004764900	0	37	-1.0	-60.08	322.85	2.70	-57.38
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC2CC2)C(C)=C1	REAL250004764901	0	38	-1.0	-57.45	323.38	4.36	-53.09
CCOC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004764902	0	31	-1.0	-53.13	291.86	3.30	-49.83
CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004764903	0	33	-1.0	-49.56	282.43	3.08	-46.48
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC#N	REAL250004764904	0	31	-1.0	-46.73	284.92	2.92	-43.81
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1=CC=CC=C1	REAL250004764905	0	34	-1.0	-56.01	304.05	2.66	-53.35
CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC(OC)=C12	REAL250004764906	0	35	-1.0	-57.35	308.39	1.43	-55.92
CCCCCCCCC(C)CC(=O)[N-]S(=O)(=O)CC	REAL250004764907	0	47	-1.0	-46.84	373.78	5.72	-41.12
C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC	REAL250004764908	0	31	-1.0	-62.38	284.07	1.46	-60.92
CCS(=O)(=O)[N-]C(=O)C(CC#N)C1=CC=CC=C1	REAL250004764909	0	31	-1.0	-47.93	283.45	3.23	-44.70
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)N=C1	REAL250004764910	0	33	-1.0	-51.75	288.31	1.16	-50.59
CCS(=O)(=O)[N-]C(=O)C=CC1=CC(C)=CC(C)=C1	REAL250004764911	0	34	-1.0	-51.37	301.07	3.88	-47.49
CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=C1Cl	REAL250004764912	0	31	-1.0	-53.26	288.75	3.70	-49.56
CCS(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004764913	0	31	-1.0	-58.58	279.22	-0.68	-59.26
CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(OC)=C1	REAL250004764914	0	28	-1.0	-47.61	271.45	1.31	-46.30
CCC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)CC	REAL250004764915	0	30	-1.0	-50.76	289.67	0.75	-50.01
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(C#N)C=C2C=C1	REAL250004764916	0	31	-1.0	-51.06	292.97	4.10	-46.96
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC2=CC=C(C)C=C21	REAL250004764917	0	35	-1.0	-53.23	305.04	3.02	-50.21
CCS(=O)(=O)[N-]C(=O)C1CC1C1=CC=C(C#N)C=C1	REAL250004764918	0	32	-1.0	-46.44	289.09	3.63	-42.81
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004764919	0	29	-1.0	-51.94	261.72	1.76	-50.18
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=CC=CN=C21	REAL250004764920	0	32	-1.0	-58.26	288.35	2.56	-55.70
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004764921	0	29	-1.0	-52.21	267.08	1.83	-50.38
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)CC	REAL250004764922	0	32	-1.0	-55.02	282.28	1.96	-53.06
CCC1=C(C(=O)[N-]S(=O)(=O)CC)C=NN1CC(C)C	REAL250004764923	0	39	-1.0	-51.86	324.74	2.58	-49.28
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)NC(C)C)C=C1	REAL250004764924	0	37	-1.0	-51.51	324.49	1.41	-50.10
CCS(=O)(=O)[N-]C(=O)C1=NN(C2CCCCC2)C(C)=C1	REAL250004764925	0	40	-1.0	-59.84	332.98	3.03	-56.81
CCS(=O)(=O)[N-]C(=O)C(OC(C)(C)C)C1=CC=CC=C1	REAL250004764926	0	40	-1.0	-53.35	331.53	3.92	-49.43
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCOC2)=C1	REAL250004764927	0	35	-1.0	-53.28	300.27	2.08	-51.20
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1F	REAL250004764928	0	28	-1.0	-60.08	259.81	0.81	-59.27
CCC1=C(C(=O)[N-]S(=O)(=O)CC)C2=CC=CC=C2O1	REAL250004764929	0	33	-1.0	-56.84	298.49	3.23	-53.61
CCS(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004764930	0	27	-1.0	-49.19	258.21	-0.18	-49.37
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(CC(C)C)C=C1	REAL250004764931	0	42	-1.0	-49.79	346.47	5.24	-44.55
CCS(=O)(=O)[N-]C(=O)C1=CC(F)=C(Cl)C=C1F	REAL250004764932	0	24	-1.0	-46.36	253.08	2.09	-44.27
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2OCCO2)=C1	REAL250004764933	0	33	-1.0	-55.26	293.26	1.10	-54.16
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2C	REAL250004764934	0	30	-1.0	-66.10	279.19	1.89	-64.21
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCCO2)S1	REAL250004764935	0	31	-1.0	-50.65	291.37	-0.47	-51.12
CCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(F)=C1	REAL250004764936	0	29	-1.0	-44.82	271.00	1.13	-43.69
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=COC=C2)=C1	REAL250004764937	0	31	-1.0	-54.66	284.89	3.06	-51.60
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(F)F)=N1	REAL250004764938	0	30	-1.0	-52.92	288.86	-0.67	-53.59
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2CCOCC2)=C1	REAL250004764939	0	36	-1.0	-49.50	305.09	-1.56	-51.06
CCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2C1	REAL250004764940	0	40	-1.0	-49.22	312.31	3.93	-45.29
CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004764941	0	24	-1.0	-46.22	248.54	2.03	-44.19
CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004764942	0	27	-1.0	-52.28	253.23	2.86	-49.42
CCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004764942	1	28	0.0	-65.26	256.66	3.35	-61.91
CCS(=O)(=O)[N-]C(=O)CCCC1=CC(F)=CC=C1F	REAL250004764943	0	33	-1.0	-49.20	303.10	3.72	-45.48
CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(OC)C=C1	REAL250004764944	0	37	-1.0	-48.33	315.65	2.61	-45.72
CCS(=O)(=O)[N-]C(=O)CCCSC(C)(C)C	REAL250004764945	0	36	-1.0	-48.96	310.90	3.05	-45.91
CCS(=O)(=O)[N-]C(=O)CC(C)C1=C(C)ON=C1C	REAL250004764946	0	35	-1.0	-45.40	294.89	1.85	-43.55
CCS(=O)(=O)[N-]C(=O)CCC(C)(C)C1=CC=CC=C1	REAL250004764947	0	39	-1.0	-50.11	317.27	4.18	-45.93
CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004764948	0	29	-1.0	-51.39	262.10	1.76	-49.63
CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004764949	0	29	-1.0	-56.08	262.64	1.90	-54.18
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2=CC=CC=N2)N=C1	REAL250004764950	0	33	-1.0	-55.06	297.33	2.74	-52.32
CCS(=O)(=O)[N-]C(=O)C1=CSC(C2=CC=CC=N2)=N1	REAL250004764951	0	29	-1.0	-61.49	287.25	0.23	-61.26
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CN=N2)=C1	REAL250004764952	0	30	-1.0	-64.12	278.36	1.36	-62.76
CCS(=O)(=O)[N-]C(=O)CC1COC2=CC(OC)=CC=C21	REAL250004764953	0	36	-1.0	-47.38	310.90	1.12	-46.26
CCC(C)N1N=CC(C(=O)[N-]S(=O)(=O)CC)=C1C1CC1	REAL250004764954	0	40	-1.0	-52.40	335.74	3.14	-49.26
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2CCCC2)N=C1	REAL250004764955	0	37	-1.0	-51.70	311.35	2.52	-49.18
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2=CC=CC=N2)S1	REAL250004764956	0	29	-1.0	-52.95	288.11	0.59	-52.36
CCS(=O)(=O)[N-]C(=O)C1=CC2=NC(C)=CC=C2O1	REAL250004764957	0	29	-1.0	-53.74	271.90	0.54	-53.20
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(C)N=C2C=C1	REAL250004764958	0	32	-1.0	-52.30	288.66	2.44	-49.86
CCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004764959	0	34	-1.0	-50.31	297.74	4.07	-46.24
CCS(=O)(=O)[N-]C(=O)C(C)C1=C(F)C=CC=C1F	REAL250004764960	0	30	-1.0	-53.00	272.58	2.54	-50.46
CCS(=O)(=O)[N-]C(=O)C(C1=CC=C(F)C=C1)C(C)C	REAL250004764961	0	36	-1.0	-45.77	306.21	4.47	-41.30
CCS(=O)(=O)[N-]C(=O)C1CCCN1CC1=CC=CC=C1	REAL250004764962	0	39	-1.0	-51.48	321.41	1.67	-49.81
CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1CC1=CC=CC=C1	REAL250004764962	1	40	0.0	-40.81	329.37	4.47	-36.34
CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1CC1=CC=CC=C1	REAL250004764962	1	40	0.0	-36.72	321.98	3.85	-32.87
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)CCC(=O)N2C	REAL250004764963	0	35	-1.0	-51.24	301.67	2.35	-48.89
CCS(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1	REAL250004764964	0	33	-1.0	-49.88	290.01	1.04	-48.84
CCS(=O)(=O)[N-]C(=O)CC1CCC(OC)CC1	REAL250004764965	0	37	-1.0	-48.78	298.56	1.43	-47.35
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(F)=CC=C2N=C1	REAL250004764966	0	29	-1.0	-47.46	273.69	1.91	-45.55
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OCC(F)F)=C1	REAL250004764967	0	30	-1.0	-54.28	288.19	-0.57	-54.85
CCC(CC)N1N=C(C(=O)[N-]S(=O)(=O)CC)C=C1C	REAL250004764968	0	39	-1.0	-60.34	330.36	2.65	-57.69
CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1Cl	REAL250004764969	0	33	-1.0	-50.21	300.00	3.70	-46.51
CCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N(C)N=C1	REAL250004764970	0	31	-1.0	-54.26	280.09	0.83	-53.43
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(COC)S1	REAL250004764971	0	30	-1.0	-49.58	284.73	-1.15	-50.73
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)NC2CC2)C=C1	REAL250004764972	0	35	-1.0	-52.92	313.99	1.47	-51.45
CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC(Cl)=C1	REAL250004764973	0	33	-1.0	-46.56	302.85	3.82	-42.74
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(F)F)N=C1	REAL250004764974	0	30	-1.0	-49.13	287.93	-0.56	-49.69
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2=CC=NC=C2)N=C1	REAL250004764975	0	33	-1.0	-49.65	296.28	1.17	-48.48
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2=CC=[NH+]C=C2)N=C1	REAL250004764975	1	34	0.0	-71.61	301.30	1.67	-69.94
CCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004764976	0	29	-1.0	-56.12	269.34	1.95	-54.17
CCC(C(=O)[N-]S(=O)(=O)CC)C1=CC=C(F)C=C1	REAL250004764977	0	33	-1.0	-46.56	291.25	3.29	-43.27
CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)ON=C1C	REAL250004764978	0	33	-1.0	-51.69	300.56	2.84	-48.85
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(OC(F)F)=C1	REAL250004764979	0	28	-1.0	-58.08	271.92	-2.00	-60.08
CCS(=O)(=O)[N-]C(=O)CC1=C(C)OC2=CC=CC=C21	REAL250004764980	0	33	-1.0	-53.14	296.62	3.18	-49.96
CCC(C(=O)[N-]S(=O)(=O)CC)C1CCC(C)CC1	REAL250004764981	0	42	-1.0	-48.42	321.85	4.62	-43.80
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC)O1	REAL250004764982	0	31	-1.0	-51.70	284.31	2.34	-49.36
CCS(=O)(=O)[N-]C(=O)C=CC1=CC(F)=C(F)C(F)=C1	REAL250004764983	0	28	-1.0	-45.14	277.25	2.75	-42.39
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(Cl)=N1	REAL250004764984	0	27	-1.0	-51.57	267.59	-0.65	-52.22
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NN=CO2)=C1	REAL250004764985	0	29	-1.0	-60.43	276.87	-2.63	-63.06
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CN=C2)=C1	REAL250004764986	0	30	-1.0	-48.51	279.32	3.16	-45.35
CCSC1=CC(C(=O)[N-]S(=O)(=O)CC)=CC=N1	REAL250004764987	0	30	-1.0	-49.86	286.09	1.71	-48.15
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004764988	0	31	-1.0	-51.58	276.20	1.29	-50.29
CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004764989	0	26	-1.0	-55.82	247.38	0.24	-55.58
CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004764989	1	26	-1.0	-43.81	246.38	0.44	-43.37
CCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004764990	0	25	-1.0	-45.84	240.86	-1.98	-47.82
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)S1	REAL250004764991	0	30	-1.0	-51.56	279.98	2.54	-49.02
CCS(=O)(=O)[N-]C(=O)CC1=C(OC)C=CC=C1OC	REAL250004764992	0	35	-1.0	-57.31	304.66	0.78	-56.53
CCCOC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC)=C1	REAL250004764993	0	37	-1.0	-50.47	321.20	3.07	-47.40
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(=O)OC)=C1	REAL250004764994	0	29	-1.0	-50.65	275.88	0.32	-50.33
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCC2)N=C1	REAL250004764995	0	35	-1.0	-49.19	299.71	1.38	-47.81
CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CN=C1	REAL250004764996	0	31	-1.0	-48.41	284.97	0.91	-47.50
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004764997	0	31	-1.0	-56.61	272.93	-0.07	-56.68
CCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)N=C1C	REAL250004764998	0	31	-1.0	-52.83	271.71	-0.60	-53.43
CCS(=O)(=O)[N-]C(=O)C1=NN(CC(C)C)C(=O)CC1	REAL250004764999	0	37	-1.0	-44.64	317.35	1.00	-43.64
CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=C1	REAL250004765000	0	27	-1.0	-56.31	260.44	2.80	-53.51
CCC1CCCCC1OCC(=O)[N-]S(=O)(=O)CC	REAL250004765001	0	40	-1.0	-51.59	322.67	3.23	-48.36
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC(F)F)N=C1C	REAL250004765002	0	33	-1.0	-51.64	305.54	1.23	-50.41
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NN=C(C)O2)C=C1	REAL250004765003	0	32	-1.0	-51.74	298.79	-1.86	-53.60
CCS(=O)(=O)[N-]C(=O)C1=C(Br)N=CS1	REAL250004765004	0	20	-1.0	-48.37	230.03	-1.00	-49.37
CCS(=O)(=O)[N-]C(=O)C(C)N1N=NN=C1C(C)(C)C	REAL250004765005	0	37	-1.0	-54.22	311.03	0.35	-53.87
C=CCOC1=CC(OC)=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004765006	0	36	-1.0	-57.73	317.42	2.67	-55.06
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC([N+](=O)[O-])=C1	REAL250004765007	0	29	-1.0	-48.64	276.56	2.71	-45.93
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(C)(C)C)C=C1	REAL250004765008	0	39	-1.0	-48.78	324.55	4.37	-44.41
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004765009	0	33	-1.0	-48.54	291.23	3.48	-45.06
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2CC2)O1	REAL250004765010	0	30	-1.0	-50.22	274.52	-1.03	-51.25
CCS(=O)(=O)[N-]C(=O)CC1=CC=C2COCC2=C1	REAL250004765011	0	32	-1.0	-48.20	284.31	1.34	-46.86
CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004765012	0	29	-1.0	-47.88	268.99	0.04	-47.84
CCS(=O)(=O)[N-]C(=O)CC1CCOC(C)(C)C1	REAL250004765013	0	37	-1.0	-46.87	294.00	1.04	-45.83
CCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=C(F)C=C1	REAL250004765014	0	31	-1.0	-43.72	289.09	-0.08	-43.80
CCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CO1	REAL250004765015	0	28	-1.0	-47.83	266.92	-2.14	-49.97
CCS(=O)(=O)[N-]C(=O)C(C(C)C)[NH+]1CCCCC1	REAL250004765016	0	42	0.0	-37.02	312.96	3.22	-33.80
CCS(=O)(=O)[N-]C(=O)C(C(C)C)N1CCCCC1	REAL250004765016	1	41	-1.0	-46.86	310.50	2.18	-44.68
CCC(C(=O)[N-]S(=O)(=O)CC)[NH+](CC)CC	REAL250004765017	0	38	0.0	-35.40	289.74	2.05	-33.35
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CCCC2)N=C1	REAL250004765018	0	37	-1.0	-47.09	319.17	1.32	-45.77
CCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1NC	REAL250004765019	0	31	-1.0	-46.86	280.72	1.44	-45.42
CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)OC(C)=N1	REAL250004765020	0	33	-1.0	-57.38	301.64	0.35	-57.03
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=C1Cl	REAL250004765021	0	30	-1.0	-53.06	277.54	3.14	-49.92
CCS(=O)(=O)[N-]C(=O)C1=C(C2CCCC2)N=CS1	REAL250004765022	0	33	-1.0	-50.64	293.35	1.74	-48.90
CCS(=O)(=O)[N-]C(=O)CC1CCOC(C(C)C)C1	REAL250004765023	0	40	-1.0	-46.25	310.36	1.86	-44.39
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=C(C)O2)S1	REAL250004765024	0	31	-1.0	-51.27	301.68	3.12	-48.15
CCS(=O)(=O)[N-]C(=O)C1=CN(CC2(C)COC2)N=N1	REAL250004765025	0	34	-1.0	-53.38	300.36	-1.61	-54.99
CCS(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004765026	0	32	-1.0	-55.22	283.42	2.48	-52.74
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=C1OC)OCO2	REAL250004765027	0	31	-1.0	-54.30	279.29	0.52	-53.78
CCC1CC(CC(=O)[N-]S(=O)(=O)CC)CCO1	REAL250004765028	0	37	-1.0	-46.55	301.21	1.48	-45.07
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004765029	0	27	-1.0	-57.94	253.03	0.63	-57.31
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2CCCCC2)N=C1	REAL250004765030	0	40	-1.0	-51.12	329.92	3.06	-48.06
CCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004765031	0	24	-1.0	-47.74	247.71	-1.23	-48.97
CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=NO1	REAL250004765032	0	26	-1.0	-43.10	259.85	-0.61	-43.71
CCCN(CC)C1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=N1	REAL250004765033	0	40	-1.0	-52.03	339.57	3.94	-48.09
CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004765034	0	27	-1.0	-53.31	257.14	-1.05	-54.36
CCN(CC)C(C(=O)[N-]S(=O)(=O)CC)C1=CC=CC=C1	REAL250004765035	0	41	-1.0	-50.32	325.17	2.02	-48.30
CC[NH+](CC)C(C(=O)[N-]S(=O)(=O)CC)C1=CC=CC=C1	REAL250004765035	1	42	0.0	-36.92	325.81	4.01	-32.91
CCS(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004765036	0	27	-1.0	-51.92	257.56	-0.05	-51.97
CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004765037	0	30	-1.0	-50.68	267.95	1.95	-48.73
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NN(C)C=N2)C=C1	REAL250004765038	0	33	-1.0	-56.66	304.03	3.58	-53.08
CCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)C)N=C1	REAL250004765039	0	33	-1.0	-50.49	288.74	1.60	-48.89
CCS(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=C1C	REAL250004765040	0	36	-1.0	-53.02	308.37	1.72	-51.30
CCS(=O)(=O)[N-]C(=O)C1=CN=C(OC(C)C)C=N1	REAL250004765041	0	32	-1.0	-48.31	290.77	-1.97	-50.28
CCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=C1C	REAL250004765042	0	34	-1.0	-50.73	303.70	-0.36	-51.09
CCS(=O)(=O)[N-]C(=O)C12CC(C3=CC=CC=C3)(C1)C2	REAL250004765043	0	35	-1.0	-50.32	306.04	4.55	-45.77
CCS(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004765044	0	29	-1.0	-56.94	262.99	-1.82	-58.76
CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004765045	0	31	-1.0	-49.15	270.68	3.11	-46.04
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC([N+](=O)[O-])=C1	REAL250004765046	0	32	-1.0	-45.05	293.51	3.23	-41.82
CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=C(OC)C=C21	REAL250004765047	0	35	-1.0	-51.35	300.18	2.41	-48.94
CCS(=O)(=O)[N-]C(=O)C12CCC(C(=O)OC)(CC1)C2	REAL250004765048	0	37	-1.0	-53.80	312.78	2.44	-51.36
CCN1C=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)CC)=N1	REAL250004765049	0	29	-1.0	-64.28	274.92	1.38	-62.90
CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=CS1	REAL250004765050	0	24	-1.0	-50.82	250.72	1.48	-49.34
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1OC	REAL250004765051	0	36	-1.0	-56.59	313.72	2.83	-53.76
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004765052	0	34	-1.0	-52.06	291.68	4.05	-48.01
CCCCN1N=CC(C(=O)[N-]S(=O)(=O)CC)=C1CC	REAL250004765053	0	39	-1.0	-51.49	333.04	2.74	-48.75
CCS(=O)(=O)[N-]C(=O)C(C)(C)[N-]C(=O)C(F)(F)F	REAL250004765054	0	29	-2.0	-101.86	277.22	-2.99	-104.85
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004765055	0	21	-1.0	-47.96	234.03	0.90	-47.06
CCS(=O)(=O)[N-]C(=O)C1=CC(Br)=NN1C	REAL250004765056	0	24	-1.0	-44.89	246.62	0.12	-44.77
CCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=C(CC(C)C)C=C1	REAL250004765057	0	42	-1.0	-49.20	346.42	5.25	-43.95
CCS(=O)(=O)[N-]C(=O)CC1=CC=C2NC(=O)NC2=C1	REAL250004765058	0	31	-1.0	-48.60	284.13	-1.14	-49.74
CCCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC	REAL250004765059	0	33	-1.0	-61.99	292.66	1.68	-60.31
CCS(=O)(=O)[N-]C(=O)C(C)(OC)C1=CC=CC=C1F	REAL250004765060	0	34	-1.0	-52.49	287.41	2.19	-50.30
CCC1=NN(C)C(CC)=C1CC(=O)[N-]S(=O)(=O)CC	REAL250004765061	0	39	-1.0	-52.92	333.22	2.28	-50.64
CCS(=O)(=O)[N-]C(=O)C1=NC=CN2C=C(C)N=C12	REAL250004765062	0	29	-1.0	-66.63	270.29	0.88	-65.75
CCS(=O)(=O)[N-]C(=O)[C@H](C)OC1=CC=C(Cl)C=C1	REAL250004765063	0	31	-1.0	-48.85	291.62	2.95	-45.90
CCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)(F)F)N=C1	REAL250004765064	0	27	-1.0	-50.94	269.76	0.52	-50.42
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(C)=O)=C1C	REAL250004765065	0	34	-1.0	-52.58	294.91	1.23	-51.35
CCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004765066	0	21	-1.0	-48.69	234.16	0.95	-47.74
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C(Cl)=C1	REAL250004765067	0	33	-1.0	-50.29	299.77	3.80	-46.49
CCS(=O)(=O)[N-]C(=O)CCCCC1=NNN=C1	REAL250004765068	0	32	-1.0	-49.11	286.53	-0.53	-49.64
CCS(=O)(=O)[N-]C(=O)CCCCC1=CNN=N1	REAL250004765068	1	32	-1.0	-53.35	286.63	-0.45	-53.80
CCCN1C(C(=O)[N-]S(=O)(=O)CC)=CC2=CC=CC=C21	REAL250004765069	0	37	-1.0	-52.68	319.79	5.09	-47.59
CCS(=O)(=O)[N-]C(=O)CC1CCC2(CC1)OCCO2	REAL250004765070	0	39	-1.0	-49.93	313.67	1.16	-48.77
CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1(C)C	REAL250004765071	0	38	-1.0	-47.91	296.23	1.84	-46.07
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1=CN(C)N=C1	REAL250004765072	0	34	-1.0	-59.87	308.04	0.43	-59.44
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC)=CC=C1Cl	REAL250004765073	0	33	-1.0	-48.07	302.91	4.03	-44.04
CCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC	REAL250004765074	0	41	-1.0	-49.75	323.42	3.56	-46.19
CCS(=O)(=O)[N-]C(=O)C1=CC(NC(C)=O)=CC=C1C	REAL250004765075	0	34	-1.0	-63.05	298.21	0.97	-62.08
CCS(=O)(=O)[N-]C(=O)[C@H]1CCN1C(=O)OC(C)(C)C	REAL250004765076	0	38	-1.0	-61.95	318.92	1.36	-60.59
CCS(=O)(=O)[N-]C(=O)C1CCCC(C(N)=O)C1	REAL250004765077	0	34	-1.0	-50.19	279.71	-1.94	-52.13
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC	REAL250004765078	0	33	-1.0	-49.41	284.08	3.19	-46.22
CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCCC2	REAL250004765079	0	33	-1.0	-54.84	277.57	1.78	-53.06
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(C)=O)C1(C)C	REAL250004765080	0	35	-1.0	-54.66	290.08	1.94	-52.72
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1OC	REAL250004765081	0	31	-1.0	-58.50	274.68	2.52	-55.98
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004765082	0	27	-1.0	-53.52	261.87	1.80	-51.72
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(Cl)=C2O1	REAL250004765083	0	27	-1.0	-52.15	272.19	2.26	-49.89
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=C(C)C=C2O1	REAL250004765084	0	33	-1.0	-53.01	294.42	2.97	-50.04
CCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2F)CC1	REAL250004765085	0	34	-1.0	-57.14	303.64	4.11	-53.03
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2C)CCC1	REAL250004765086	0	37	-1.0	-51.13	304.59	3.97	-47.16
CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCOC	REAL250004765087	0	31	-1.0	-47.16	280.38	-0.48	-47.64
CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)SC=N1	REAL250004765088	0	30	-1.0	-55.79	288.43	2.07	-53.72
CCS(=O)(=O)[N-]C(=O)C1=C(Br)N(C)N=C1	REAL250004765089	0	24	-1.0	-48.13	247.84	-0.44	-48.57
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)C=C1F	REAL250004765090	0	30	-1.0	-52.76	285.25	2.18	-50.58
CCS(=O)(=O)[N-]C(=O)C1COC2=CC(C)=C(C)C=C21	REAL250004765091	0	35	-1.0	-52.99	301.18	2.28	-50.71
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C=N1	REAL250004765092	0	27	-1.0	-54.05	261.07	-0.90	-54.95
CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=C(C)N=C1C	REAL250004765093	0	34	-1.0	-45.68	296.35	1.41	-44.27
CCS(=O)(=O)[N-]C(=O)C1=NN(CC2=CC=CC=C2)C=C1	REAL250004765094	0	34	-1.0	-59.74	311.11	3.00	-56.74
CCS(=O)(=O)[N-]C(=O)C1=NN(CCOC)C=C1	REAL250004765095	0	31	-1.0	-56.87	284.80	-0.97	-57.84
C=CCSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004765096	0	32	-1.0	-55.17	295.96	3.83	-51.34
CCS(=O)(=O)[N-]C(=O)C1(CC2=CC=C(F)C=C2)CC1	REAL250004765097	0	34	-1.0	-47.83	288.47	4.75	-43.08
CCS(=O)(=O)[N-]C(=O)C1=CN=C(Cl)C(C2CC2)=C1	REAL250004765098	0	30	-1.0	-45.52	284.67	2.10	-43.42
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C(F)=C1	REAL250004765099	0	27	-1.0	-42.84	270.21	2.52	-40.32
CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004765100	0	26	-1.0	-42.28	255.39	1.31	-40.97
CC[C@@H](NC(=O)OC(C)(C)C)C(=O)[N-]S(=O)(=O)CC	REAL250004765101	0	40	-1.0	-44.95	326.94	-0.39	-45.34
CCS(=O)(=O)[N-]C(=O)C(C)C1=CN(C)C2=CC=CC=C12	REAL250004765102	0	37	-1.0	-52.41	321.63	4.38	-48.03
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=C(OC)C=C1C	REAL250004765103	0	31	-1.0	-48.11	287.40	1.94	-46.17
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CC)C(C)=N1	REAL250004765104	0	36	-1.0	-51.98	313.02	2.12	-49.86
CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NN1C	REAL250004765105	0	30	-1.0	-52.39	269.91	1.85	-50.54
CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)OC=C1C	REAL250004765106	0	34	-1.0	-59.25	305.26	3.53	-55.72
CCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004765107	0	26	-1.0	-52.48	247.83	-0.71	-53.19
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC2CC2)O1	REAL250004765108	0	33	-1.0	-49.36	296.16	-0.31	-49.67
CCS(=O)(=O)[N-]C(=O)C1=NNC2=C1CCCCC2	REAL250004765109	0	34	-1.0	-57.98	281.32	0.59	-57.39
CCS(=O)(=O)[N-]C(=O)C1=C2CCCCCC2=NN1	REAL250004765109	1	34	-1.0	-48.69	281.34	0.58	-48.11
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=C2)N=C1	REAL250004765110	0	30	-1.0	-47.46	279.01	3.13	-44.33
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CC	REAL250004765111	0	39	0.0	-38.48	305.22	2.75	-35.73
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CC	REAL250004765111	1	39	0.0	-38.47	305.20	2.76	-35.71
CCCN1CCCCC1C(=O)[N-]S(=O)(=O)CC	REAL250004765111	1	38	-1.0	-51.27	302.39	0.56	-50.71
CCN(CC)C1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=N1	REAL250004765112	0	37	-1.0	-52.04	318.07	3.19	-48.85
CCS(=O)(=O)[N-]C(=O)C[C@H]1C[C@@H](C(C)=O)C1(C)C	REAL250004765113	0	38	-1.0	-48.66	311.43	2.65	-46.01
C=CCC(C(=O)[N-]S(=O)(=O)CC)C1=CC=CC=C1	REAL250004765114	0	34	-1.0	-48.72	294.78	4.37	-44.35
CCS(=O)(=O)[N-]C(=O)C=CC1=CN=C(OC)N=C1	REAL250004765115	0	30	-1.0	-48.89	280.18	-2.72	-51.61
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(COC)=C1	REAL250004765116	0	34	-1.0	-49.42	303.41	1.76	-47.66
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC2=C1OCO2	REAL250004765117	0	33	-1.0	-52.10	295.81	1.50	-50.60
CCS(=O)(=O)[N-]C(=O)C1CCCCS1(=O)=O	REAL250004765118	0	30	-1.0	-63.43	270.05	-2.32	-65.75
CCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC(F)=C2)CCC1	REAL250004765119	0	37	-1.0	-48.08	308.04	5.21	-42.87
CCS(=O)(=O)[N-]C(=O)C1=COC(C2CCCCC2)=N1	REAL250004765120	0	36	-1.0	-51.55	309.14	-0.12	-51.67
CCS(=O)(=O)[N-]C(=O)[C@H](C)OCC1=CC=CC=C1	REAL250004765121	0	34	-1.0	-52.82	303.04	3.03	-49.79
CCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004765122	0	31	-1.0	-54.55	280.61	0.61	-53.94
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(Cl)=C1	REAL250004765123	0	26	-1.0	-45.12	259.61	0.72	-44.40
CCS(=O)(=O)[N-]C(=O)C1=COC2=CC(C)=C(C)C=C12	REAL250004765124	0	33	-1.0	-56.70	292.40	2.89	-53.81
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004765125	0	25	-1.0	-57.83	249.21	1.71	-56.12
CCS(=O)(=O)[N-]C(=O)C1=CC(Br)=CN1C	REAL250004765126	0	25	-1.0	-50.28	251.73	1.94	-48.34
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)CC	REAL250004765127	0	41	0.0	-39.06	327.64	3.50	-35.56
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)CC	REAL250004765127	1	41	0.0	-39.04	327.64	3.50	-35.54
CCCCCCN(C)CC(=O)[N-]S(=O)(=O)CC	REAL250004765127	1	40	-1.0	-47.22	325.80	1.25	-45.97
CCS(=O)(=O)[N-]C(=O)CC(C)NC(=O)OC(C)(C)C	REAL250004765128	0	40	-1.0	-52.21	334.20	0.09	-52.12
CCS(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1OC	REAL250004765129	0	31	-1.0	-50.71	283.06	1.47	-49.24
CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=N1	REAL250004765130	0	31	-1.0	-52.24	286.45	1.03	-51.21
CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C=C1C	REAL250004765131	0	34	-1.0	-59.46	304.01	3.13	-56.33
CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=C(F)C=C2)OC=N1	REAL250004765132	0	30	-1.0	-52.96	286.06	-0.32	-53.28
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(S(C)=O)=C1	REAL250004765133	0	29	-1.0	-51.37	278.16	0.04	-51.33
CCS(=O)(=O)[N-]C(=O)CCC1=CN=CC2=CC=CC=C21	REAL250004765134	0	35	-1.0	-50.82	307.64	3.20	-47.62
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC(=O)OC)=C1	REAL250004765135	0	33	-1.0	-58.57	302.92	2.89	-55.68
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NNC=N2)C=C1	REAL250004765136	0	30	-1.0	-55.67	281.01	2.34	-53.33
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NN=CN2)C=C1	REAL250004765136	1	30	-1.0	-56.98	279.46	2.68	-54.30
CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)CC(C)(C)C	REAL250004765137	0	39	-1.0	-44.56	321.05	0.28	-44.28
CCOC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC)C=C1C	REAL250004765138	0	38	-1.0	-51.22	329.58	3.54	-47.68
CCS(=O)(=O)[N-]C(=O)C1=C(N2C=CC=N2)N(C)N=C1C	REAL250004765139	0	34	-1.0	-63.49	306.86	1.51	-61.98
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)CC)C=N1	REAL250004765140	0	29	-1.0	-48.29	270.64	-2.89	-51.18
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004765141	0	25	-1.0	-44.96	262.14	2.27	-42.69
C=CCCC(C(=O)[N-]S(=O)(=O)CC)C1=CC=CC=C1	REAL250004765142	0	37	-1.0	-50.35	320.51	4.55	-45.80
CCC1=CC(C(=O)[N-]S(=O)(=O)CC)=CN(C)C1=O	REAL250004765143	0	33	-1.0	-46.80	292.61	1.68	-45.12
CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C2=NC=CC=C12	REAL250004765144	0	29	-1.0	-48.35	278.48	2.37	-45.98
CCS(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004765145	0	24	-1.0	-46.94	250.72	1.61	-45.33
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004765146	0	33	-1.0	-55.81	284.54	2.04	-53.77
CCS(=O)(=O)[N-]C(=O)C1CCC2=CC(C)=CC=C2O1	REAL250004765147	0	35	-1.0	-54.01	302.18	3.61	-50.40
CCN1N=CC2=CC(C(=O)[N-]S(=O)(=O)CC)=C(C)N=C21	REAL250004765148	0	35	-1.0	-48.06	308.46	2.08	-45.98
CCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1OC	REAL250004765149	0	30	-1.0	-53.06	279.01	2.92	-50.14
CCC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC	REAL250004765150	0	37	-1.0	-50.97	313.70	4.63	-46.34
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004765151	0	28	-1.0	-48.47	260.40	2.30	-46.17
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(OCCOC)=C1	REAL250004765152	0	34	-1.0	-52.74	305.98	-0.87	-53.61
CCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004765153	0	30	-1.0	-47.14	261.62	1.72	-45.42
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004765154	0	28	-1.0	-50.47	265.93	2.35	-48.12
CCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004765155	0	28	-1.0	-61.18	263.95	-0.73	-61.91
CCS(=O)(=O)[N-]C(=O)C(C)(C)COCC1=CC=CC=C1	REAL250004765156	0	40	-1.0	-47.34	342.13	3.48	-43.86
CCS(=O)(=O)[N-]C(=O)C1C2C3CC4C5CC(C2C35)C41	REAL250004765157	0	37	-1.0	-52.35	283.83	3.59	-48.76
CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(OC)C=C12	REAL250004765158	0	31	-1.0	-60.08	283.54	0.97	-59.11
CCS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004765159	0	31	-1.0	-51.24	274.65	3.32	-47.92
CCS(=O)(=O)[N-]C(=O)C(NC(=O)C(C)(C)C)C(C)C	REAL250004765160	0	42	-1.0	-45.94	337.73	1.13	-44.81
CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004765161	0	33	-1.0	-46.41	274.28	2.08	-44.33
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CN=N2)=C1	REAL250004765162	0	29	-1.0	-56.65	273.53	-0.45	-57.10
CCS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)SC=N1	REAL250004765163	0	23	-1.0	-54.05	245.45	-0.56	-54.61
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH+]2CCCC2)C=C1	REAL250004765164	0	40	0.0	-73.28	328.24	4.44	-68.84
CCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004765165	0	37	0.0	-55.60	298.70	2.83	-52.77
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(N(C)C)=C1	REAL250004765166	0	38	-1.0	-49.27	322.27	3.26	-46.01
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004765167	0	24	-1.0	-44.99	255.61	1.77	-43.22
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C1CC1	REAL250004765168	0	32	-1.0	-46.89	284.93	1.68	-45.21
CCS(=O)(=O)[N-]C(=O)C1=CSC2=CC(C)=CC=C12	REAL250004765169	0	30	-1.0	-54.74	281.58	3.35	-51.39
CCS(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C2C1=O	REAL250004765170	0	35	-1.0	-61.73	307.17	2.51	-59.22
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1C	REAL250004765171	0	27	-1.0	-48.54	255.84	2.51	-46.03
CCS(=O)(=O)[N-]C(=O)C1CN(C)C(=O)C2=CC=CC=C21	REAL250004765172	0	35	-1.0	-53.56	304.35	2.07	-51.49
CCS(=O)(=O)[N-]C(=O)C1CCCC2=NN(C)C=C21	REAL250004765173	0	34	-1.0	-51.02	288.29	1.68	-49.34
CCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004765174	0	30	-1.0	-45.20	264.71	1.86	-43.34
CCS(=O)(=O)[N-]C(=O)CC(C)C1=CNC2=CC=CC=C12	REAL250004765175	0	37	-1.0	-51.67	317.76	3.38	-48.29
CCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=C(C)S2	REAL250004765176	0	33	-1.0	-55.05	294.23	1.93	-53.12
CCS(=O)(=O)[N-]C(=O)CC1CC(C2=CC=CC=C2)C1	REAL250004765177	0	37	-1.0	-48.47	313.07	4.62	-43.85
CCS(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004765178	0	37	-1.0	-47.68	303.16	1.41	-46.27
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004765179	0	34	-1.0	-53.79	291.69	4.03	-49.76
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1SC	REAL250004765180	0	28	-1.0	-51.61	271.73	2.56	-49.05
CCS(=O)(=O)[N-]C(=O)C(OC)C1=CN(C)N=C1	REAL250004765181	0	31	-1.0	-54.94	284.21	-0.17	-55.11
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C(C)=O)=C1	REAL250004765182	0	32	-1.0	-48.42	284.59	2.63	-45.79
CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004765183	0	27	-1.0	-44.03	259.85	0.73	-43.30
CCS(=O)(=O)[N-]C(=O)C1CCC(C(F)(F)F)CC1	REAL250004765184	0	33	-1.0	-49.36	281.36	2.34	-47.02
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2CC2)S1	REAL250004765185	0	30	-1.0	-50.07	280.95	1.32	-48.75
CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=CC=C12	REAL250004765186	0	30	-1.0	-50.05	272.93	3.72	-46.33
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1=COC=C1	REAL250004765187	0	31	-1.0	-55.15	286.56	0.76	-54.39
CCS(=O)(=O)[N-]C(=O)CC1=C(C)SC(C)=N1	REAL250004765188	0	29	-1.0	-52.11	274.60	0.44	-51.67
CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=C(C)C=CN=C2S1	REAL250004765189	0	32	-1.0	-53.07	287.61	1.94	-51.13
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(C2CC2)=C1	REAL250004765190	0	35	-1.0	-53.11	303.44	2.92	-50.19
CCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CS1	REAL250004765191	0	29	-1.0	-48.26	276.33	0.55	-47.71
CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=NC=C2)C=C1	REAL250004765192	0	30	-1.0	-56.93	280.73	0.74	-56.19
CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=[NH+]C=C2)C=C1	REAL250004765192	1	31	0.0	-80.26	284.10	1.20	-79.06
CCS(=O)(=O)[N-]C(=O)[C@@H](CC1CCC1)NC(C)=O	REAL250004765193	0	37	-1.0	-58.94	306.97	1.43	-57.51
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004765194	0	28	-1.0	-46.57	262.18	0.07	-46.50
CCS(=O)(=O)[N-]C(=O)C1COCCN1CC(F)F	REAL250004765195	0	33	-1.0	-44.83	279.31	-2.38	-47.21
CCS(=O)(=O)[N-]C(=O)C(C1=CC=CN=C1)C(C)C	REAL250004765196	0	35	-1.0	-50.21	294.78	2.55	-47.66
CCS(=O)(=O)[N-]C(=O)C1C(C)C1C1=CC=CC=C1	REAL250004765197	0	34	-1.0	-50.85	292.18	3.87	-46.98
CCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F	REAL250004765198	0	29	-1.0	-40.07	256.47	1.10	-38.97
CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C(=O)OC)CC1	REAL250004765199	0	36	-1.0	-48.61	305.16	2.24	-46.37
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(Cl)S1	REAL250004765200	0	28	-1.0	-46.18	285.69	3.19	-42.99
CCSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)CC	REAL250004765201	0	29	-1.0	-54.28	276.51	-0.25	-54.53
CCS(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004765202	0	27	-1.0	-56.41	264.09	0.27	-56.14
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1[N+](=O)[O-]	REAL250004765203	0	30	-1.0	-66.90	282.42	2.47	-64.43
CCS(=O)(=O)[N-]C(=O)C(C)N(C)CC(F)(F)F	REAL250004765204	0	31	-1.0	-46.62	272.96	-0.95	-47.57
CCS(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=C(F)C=C12	REAL250004765205	0	31	-1.0	-62.84	286.50	3.13	-59.71
CCS(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004765206	0	30	-1.0	-52.33	273.22	-1.30	-53.63
CCS(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=C2	REAL250004765207	0	34	-1.0	-47.79	290.41	1.42	-46.37
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(S(C)=O)C=C1	REAL250004765208	0	32	-1.0	-57.77	300.56	0.64	-57.13
CCN1C=C(C(=O)[N-]S(=O)(=O)CC)C(C(F)(F)F)=N1	REAL250004765209	0	30	-1.0	-53.78	286.28	0.94	-52.84
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004765210	0	31	-1.0	-48.27	282.67	3.48	-44.79
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)=NC2=C1	REAL250004765211	0	29	-1.0	-54.71	269.55	-0.88	-55.59
CCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)OC2=CC=C1	REAL250004765212	0	29	-1.0	-64.03	269.15	-0.67	-64.70
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCOCC1	REAL250004765213	0	37	-1.0	-49.60	287.37	0.68	-48.92
CCS(=O)(=O)[N-]C(=O)C1CCCN1C1=CC=CC=C1	REAL250004765214	0	36	-1.0	-55.16	299.42	1.90	-53.26
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(Cl)=C1F	REAL250004765215	0	27	-1.0	-54.96	265.38	2.59	-52.37
CCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004765216	0	37	-1.0	-50.22	284.87	2.98	-47.24
CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1F	REAL250004765217	0	28	-1.0	-56.11	266.50	-0.04	-56.15
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004765218	0	32	-1.0	-54.67	277.05	1.84	-52.83
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC([N+](=O)[O-])=C1C	REAL250004765219	0	32	-1.0	-48.50	287.81	3.03	-45.47
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CCOC2)C=C1	REAL250004765220	0	36	-1.0	-52.18	311.19	1.11	-51.07
CCS(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004765221	0	30	-1.0	-48.23	273.13	2.16	-46.07
CCS(=O)(=O)[N-]C(=O)CN1C=CC(C)=CC1=O	REAL250004765222	0	30	-1.0	-58.43	273.97	1.32	-57.11
CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CN21	REAL250004765223	0	31	-1.0	-44.48	272.92	1.87	-42.61
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2(C)C	REAL250004765224	0	35	-1.0	-61.38	301.82	3.29	-58.09
CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1N1C=CC=N1	REAL250004765225	0	31	-1.0	-54.36	290.81	3.22	-51.14
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C(N)=O	REAL250004765226	0	34	-1.0	-62.30	295.69	-0.41	-62.71
CCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C2C1=O	REAL250004765227	0	33	-1.0	-59.20	298.87	2.95	-56.25
CCS(=O)(=O)[N-]C(=O)CC1CC(C)C2=C(C)C=CC=C21	REAL250004765228	0	40	-1.0	-48.87	324.88	4.86	-44.01
CCS(=O)(=O)[N-]C(=O)CCOCC(F)(F)C(F)F	REAL250004765229	0	30	-1.0	-46.37	288.02	0.58	-45.79
CCS(=O)(=O)[N-]C(=O)C1CCC(OCCOC)CC1	REAL250004765230	0	41	-1.0	-49.41	338.44	0.83	-48.58
CCS(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004765231	0	36	-1.0	-46.86	296.63	3.05	-43.81
CCS(=O)(=O)[N-]C(=O)CC1CCCC(OC)C1	REAL250004765232	0	37	-1.0	-51.56	298.57	1.43	-50.13
CCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004765233	0	28	-1.0	-48.23	260.02	2.66	-45.57
CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=C(C)N(C)C2=C1	REAL250004765234	0	33	-1.0	-55.17	293.67	2.58	-52.59
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C#N)C=C1	REAL250004765235	0	34	-1.0	-53.61	302.52	3.41	-50.20
CCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CCCCC1	REAL250004765236	0	42	-1.0	-45.64	310.93	3.57	-42.07
CCNC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC	REAL250004765237	0	32	-1.0	-47.94	293.83	1.92	-46.02
CCS(=O)(=O)[N-]C(=O)C1CC12CCS(=O)(=O)CC2	REAL250004765238	0	34	-1.0	-55.89	300.26	-1.16	-57.05
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC(C)C	REAL250004765239	0	36	-1.0	-52.04	300.06	4.01	-48.03
CCS(=O)(=O)[N-]C(=O)C1=NN(C2CCCCC2)C=C1	REAL250004765240	0	37	-1.0	-57.23	311.46	2.36	-54.87
CCS(=O)(=O)[N-]C(=O)CCSCC1=CC=CC=C1	REAL250004765241	0	34	-1.0	-46.57	314.44	4.21	-42.36
CCCOC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004765242	0	36	-1.0	-57.52	315.93	1.60	-55.92
CCOC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004765243	0	33	-1.0	-57.36	294.43	0.80	-56.56
CCS(=O)(=O)[N-]C(=O)CC1=CC(F)=C(F)C=C1F	REAL250004765244	0	27	-1.0	-44.74	266.50	2.20	-42.54
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1Cl	REAL250004765245	0	30	-1.0	-49.25	283.99	3.14	-46.11
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(F)F)=C1	REAL250004765246	0	30	-1.0	-52.30	282.51	2.97	-49.33
CCS(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004765247	0	32	-1.0	-52.78	285.51	-0.39	-53.17
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(Cl)C=C1C	REAL250004765248	0	30	-1.0	-46.91	277.40	3.17	-43.74
CCS(=O)(=O)[N-]C(=O)COC1CCC(C)CC1	REAL250004765249	0	37	-1.0	-52.35	303.57	2.64	-49.71
CCS(=O)(=O)[N-]C(=O)CC(CC#N)C1=CC=CC=C1	REAL250004765250	0	34	-1.0	-45.52	303.08	3.64	-41.88
CCS(=O)(=O)[N-]C(=O)C1COC2=CC=C(Cl)C=C21	REAL250004765251	0	29	-1.0	-47.36	277.24	1.54	-45.82
CCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1OC	REAL250004765252	0	30	-1.0	-61.40	270.76	0.59	-60.81
CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1=CC=CC=C1	REAL250004765253	0	31	-1.0	-51.52	281.73	3.16	-48.36
CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CN(C)N=C1	REAL250004765254	0	32	-1.0	-50.65	294.97	0.54	-50.11
CCS(=O)(=O)[N-]C(=O)C1CCN(CC(F)(F)F)C1	REAL250004765255	0	32	-1.0	-46.89	283.77	-0.75	-47.64
CCSCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004765256	0	34	-1.0	-52.57	306.36	4.15	-48.42
CCS(=O)(=O)[N-]C(=O)C1=CN=NN1C1=CC=CC(F)=C1	REAL250004765257	0	30	-1.0	-45.18	282.11	1.96	-43.22
CCS(=O)(=O)[N-]C(=O)CCC1=CC2=CC=CC=C2N=C1	REAL250004765258	0	35	-1.0	-48.92	310.92	3.20	-45.72
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004765259	0	31	-1.0	-51.32	282.89	-1.17	-52.49
CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1Cl	REAL250004765260	0	30	-1.0	-49.63	279.41	3.00	-46.63
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1Cl	REAL250004765261	0	30	-1.0	-49.85	281.31	3.06	-46.79
CCS(=O)(=O)[N-]C(=O)CCC(=O)OC(C)(C)C	REAL250004765262	0	35	-1.0	-45.79	298.71	1.88	-43.91
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC2CC2)S1	REAL250004765263	0	33	-1.0	-49.04	304.16	2.12	-46.92
CCOC(=O)C1(CC(=O)[N-]S(=O)(=O)CC)CCC1	REAL250004765264	0	36	-1.0	-54.80	307.00	2.44	-52.36
CCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(C)=O)C(F)=C1	REAL250004765265	0	31	-1.0	-52.71	286.99	0.49	-52.22
CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1OC	REAL250004765266	0	30	-1.0	-48.37	281.44	2.53	-45.84
CCC1=C(C(=O)[N-]S(=O)(=O)CC)C=NN1C1CCCC1	REAL250004765267	0	40	-1.0	-52.30	332.88	3.23	-49.07
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1Cl	REAL250004765268	0	27	-1.0	-52.04	259.89	2.60	-49.44
CCN1N=NC2=C1CCC(C(=O)[N-]S(=O)(=O)CC)C2	REAL250004765269	0	36	-1.0	-51.78	306.73	0.93	-50.85
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=N1	REAL250004765270	0	30	-1.0	-53.89	271.38	-0.32	-54.21
CCS(=O)(=O)[N-]C(=O)C1CCN(CC(F)F)CC1	REAL250004765271	0	35	-1.0	-53.73	295.85	0.22	-53.51
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004765272	0	36	0.0	-67.20	304.31	3.37	-63.83
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(CN2C=CN=C2)=C1	REAL250004765273	0	34	-1.0	-57.33	309.24	4.72	-52.61
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)CCCCC2=O	REAL250004765274	0	36	-1.0	-51.54	308.97	3.63	-47.91
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004765275	0	27	-1.0	-46.46	257.73	-1.03	-47.49
CCS(=O)(=O)[N-]C(=O)C1(C2=CC(F)=CC(C#N)=C2)CC1	REAL250004765276	0	32	-1.0	-45.86	296.71	4.34	-41.52
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC(F)=CC(C#N)=C1	REAL250004765277	0	34	-1.0	-46.27	308.18	3.40	-42.87
CCS(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004765278	0	28	-1.0	-58.06	264.48	-3.04	-61.10
CCS(=O)(=O)[N-]C(=O)C(C)CNC(=O)OC(C)(C)C	REAL250004765279	0	40	-1.0	-50.91	333.33	-0.40	-51.31
CC[C@H](C)[C@H](NC(C)=O)C(=O)[N-]S(=O)(=O)CC	REAL250004765280	0	36	-1.0	-58.37	295.05	1.04	-57.33
CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(C(C)C)C=C12	REAL250004765281	0	36	-1.0	-57.07	314.24	3.61	-53.46
CCS(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004765282	0	29	-1.0	-53.85	260.34	-0.60	-54.45
CCS(=O)(=O)[N-]C(=O)COCC1=NC=C(C)O1	REAL250004765283	0	30	-1.0	-56.29	280.23	-2.14	-58.43
CCS(=O)(=O)[N-]C(=O)C1=CN=C(COC)S1	REAL250004765284	0	27	-1.0	-50.19	267.72	-1.73	-51.92
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(NC(=O)C2CC2)=C1	REAL250004765285	0	34	-1.0	-52.52	309.51	1.62	-50.90
CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=N1	REAL250004765286	0	32	-1.0	-52.86	287.08	-1.20	-54.06
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)S1	REAL250004765287	0	24	-1.0	-44.70	257.55	1.56	-43.14
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=CN=C2C=C1	REAL250004765288	0	32	-1.0	-52.51	285.01	2.38	-50.13
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C(=O)N1C	REAL250004765289	0	33	-1.0	-50.33	290.94	2.38	-47.95
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(F)=C1	REAL250004765290	0	28	-1.0	-47.68	270.96	2.68	-45.00
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(OC)=C1C	REAL250004765291	0	35	-1.0	-51.16	300.95	1.41	-49.75
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)(F)F)C=N1	REAL250004765292	0	27	-1.0	-47.82	267.82	-0.69	-48.51
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(OC)=C2)CC1	REAL250004765293	0	35	-1.0	-53.05	298.99	3.17	-49.88
CCC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)CC)C2=C1	REAL250004765294	0	33	-1.0	-56.94	296.96	3.13	-53.81
CCS(=O)(=O)[N-]C(=O)C(C)CN1C=CC2=CC=CC=C21	REAL250004765295	0	37	-1.0	-46.05	314.14	4.29	-41.76
CCS(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004765296	0	36	-1.0	-49.28	299.66	1.00	-48.28
CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC(C)C	REAL250004765297	0	33	-1.0	-57.56	292.97	1.11	-56.45
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(CC(C)C)=C1	REAL250004765298	0	42	-1.0	-49.02	346.41	5.23	-43.79
CCS(=O)(=O)[N-]C(=O)C1CCCC2CCCCC21	REAL250004765299	0	40	-1.0	-49.74	307.63	3.84	-45.90
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004765300	0	31	-1.0	-50.76	276.25	3.41	-47.35
CCS(=O)(=O)[N-]C(=O)CCN(C)C(=O)OC(C)(C)C	REAL250004765301	0	40	-1.0	-50.88	334.76	1.40	-49.48
CCS(=O)(=O)[N-]C(=O)C1=CSC=C1Br	REAL250004765302	0	21	-1.0	-50.25	234.78	0.91	-49.34
CCS(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004765303	0	37	-1.0	-49.07	299.12	4.00	-45.07
CCS(=O)(=O)[N-]C(=O)COCC1=NN=C(C)S1	REAL250004765304	0	29	-1.0	-56.47	284.01	-0.89	-57.36
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(OC)=C1F	REAL250004765305	0	34	-1.0	-53.56	304.51	2.19	-51.37
CCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C1=CC=CN=C1	REAL250004765306	0	32	-1.0	-53.39	298.32	1.43	-51.96
CCS(=O)(=O)[N-]C(=O)CC1=CC=C2N=CSC2=C1	REAL250004765307	0	29	-1.0	-49.42	279.49	1.43	-47.99
CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004765308	0	21	-1.0	-50.29	230.86	0.87	-49.42
CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=C1	REAL250004765309	0	33	-1.0	-51.19	292.48	2.40	-48.79
CCS(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004765310	0	30	-1.0	-52.26	276.26	2.40	-49.86
CCS(=O)(=O)[N-]C(=O)COCC1=CC=NN1C	REAL250004765311	0	31	-1.0	-53.89	283.65	0.01	-53.88
CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CC=C21	REAL250004765312	0	33	-1.0	-48.56	287.77	2.78	-45.78
CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1C	REAL250004765313	0	26	-1.0	-44.10	254.09	0.69	-43.41
CCS(=O)(=O)[N-]C(=O)CCC1=NC=C(C(C)(C)C)O1	REAL250004765314	0	38	-1.0	-48.12	328.23	0.31	-47.81
CCS(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004765315	0	30	-1.0	-52.05	278.30	-1.07	-53.12
CCS(=O)(=O)[N-]C(=O)C1=COC(C2CCOCC2)=N1	REAL250004765316	0	34	-1.0	-51.72	300.08	-2.52	-54.24
CCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004765317	0	28	0.0	-57.56	256.40	3.35	-54.21
CCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004765317	1	27	-1.0	-47.38	252.98	2.84	-44.54
CCS(=O)(=O)[N-]C(=O)C1=CSC(C(F)(F)F)=N1	REAL250004765318	0	23	-1.0	-49.26	252.67	-0.61	-49.87
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NNC=N2)=C1	REAL250004765319	0	30	-1.0	-60.93	281.08	2.33	-58.60
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NN=CN2)=C1	REAL250004765319	1	30	-1.0	-66.33	279.58	2.66	-63.67
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OCC#N)=C1	REAL250004765320	0	32	-1.0	-54.06	299.06	2.05	-52.01
CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004765321	0	28	-1.0	-49.91	257.13	-0.04	-49.95
CCS(=O)(=O)[N-]C(=O)C1(OC)CCOCC1	REAL250004765322	0	32	-1.0	-48.91	256.70	-0.01	-48.92
CCS(=O)(=O)[N-]C(=O)C1=C(COC)N=CS1	REAL250004765323	0	27	-1.0	-51.45	262.78	-1.87	-53.32
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004765324	0	32	-1.0	-53.93	281.08	3.85	-50.08
CCS(=O)(=O)[N-]C(=O)C1=CC(CC2=CC=CC=C2)=NN1	REAL250004765325	0	34	-1.0	-47.34	310.39	2.10	-45.24
CCS(=O)(=O)[N-]C(=O)C12C3C(=O)C4C1C1CC4C3C12	REAL250004765326	0	33	-1.0	-54.96	278.52	2.47	-52.49
CCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)NC(=O)OC	REAL250004765327	0	37	-1.0	-44.51	306.98	-1.25	-45.76
CCS(=O)(=O)[N-]C(=O)CC1(C)CC1(Cl)Cl	REAL250004765328	0	27	-1.0	-47.33	269.55	2.05	-45.28
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1COC	REAL250004765329	0	31	-1.0	-55.70	282.16	-1.24	-56.94
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004765330	0	24	-1.0	-52.28	245.82	-0.53	-52.81
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2S1	REAL250004765331	0	26	-1.0	-48.60	258.92	1.03	-47.57
CCS(=O)(=O)[N-]C(=O)C=CC1(C)CCOCC1	REAL250004765332	0	35	-1.0	-50.66	285.97	0.72	-49.94
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1Cl	REAL250004765333	0	29	-1.0	-50.96	278.89	1.22	-49.74
CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004765334	0	31	-1.0	-53.90	267.92	1.78	-52.12
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C2=CC=CN=C2)=C1	REAL250004765335	0	33	-1.0	-59.78	297.77	0.58	-59.20
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C(N)=O)C=N1	REAL250004765336	0	30	-1.0	-53.28	272.78	-2.99	-56.27
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(C)C2	REAL250004765337	0	32	-1.0	-61.78	281.84	2.90	-58.88
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C(C)C	REAL250004765338	0	35	-1.0	-51.07	301.97	2.09	-48.98
CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004765339	0	30	-1.0	-52.24	278.24	0.08	-52.16
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2S1	REAL250004765340	0	26	-1.0	-52.64	258.93	0.90	-51.74
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004765341	0	29	-1.0	-51.79	266.96	1.95	-49.84
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C2=C1CCC2	REAL250004765342	0	34	-1.0	-55.49	288.81	3.93	-51.56
CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C(C)=C1	REAL250004765343	0	33	-1.0	-60.00	291.35	1.15	-58.85
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC	REAL250004765344	0	29	-1.0	-41.86	258.81	1.95	-39.91
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2=CN(C)N=C2)N=N1	REAL250004765345	0	33	-1.0	-53.64	301.53	-0.74	-54.38
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1Cl	REAL250004765346	0	31	-1.0	-53.36	290.51	3.82	-49.54
CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1F	REAL250004765347	0	30	-1.0	-52.10	275.17	2.75	-49.35
CCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(C)=C1	REAL250004765348	0	32	-1.0	-47.54	286.03	1.71	-45.83
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)C)O1	REAL250004765349	0	32	-1.0	-49.72	285.36	-1.26	-50.98
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(F)F)C=C1	REAL250004765350	0	30	-1.0	-49.19	279.12	2.99	-46.20
CCS(=O)(=O)[N-]C(=O)C(CC(C)C)CC(C)C	REAL250004765351	0	41	-1.0	-49.96	315.72	3.19	-46.77
CCS(=O)(=O)[N-]C(=O)CC1COC2=CC=CC=C2O1	REAL250004765352	0	33	-1.0	-55.05	291.49	1.98	-53.07
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC(F)F)=C1	REAL250004765353	0	27	-1.0	-50.67	264.42	-1.12	-51.79
CCS(=O)(=O)[N-]C(=O)C1CC12CCSCC2	REAL250004765354	0	32	-1.0	-48.56	278.07	2.47	-46.09
CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=CS1	REAL250004765355	0	29	-1.0	-49.48	270.42	0.43	-49.05
CCS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC=C1Cl	REAL250004765356	0	31	-1.0	-53.35	290.50	3.82	-49.53
CCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2N=C1C	REAL250004765357	0	29	-1.0	-46.51	264.43	1.65	-44.86
CCS(=O)(=O)[N-]C(=O)CN1C=C(C(C)=O)N=N1	REAL250004765358	0	28	-1.0	-51.46	268.95	-1.44	-52.90
CCS(=O)(=O)[N-]C(=O)C1=C(Br)SC=C1	REAL250004765359	0	21	-1.0	-49.38	234.83	0.99	-48.39
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C(OC)=C1	REAL250004765360	0	31	-1.0	-46.93	293.88	1.89	-45.04
CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=NN1C	REAL250004765361	0	27	-1.0	-43.58	266.28	0.61	-42.97
CCS(=O)(=O)[N-]C(=O)CC1=CC(F)=C(C)C=C1F	REAL250004765362	0	30	-1.0	-48.68	280.47	2.79	-45.89
CCS(=O)(=O)[N-]C(=O)CC1CCOCC1OC	REAL250004765363	0	35	-1.0	-47.67	290.90	-1.03	-48.70
CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004765364	0	24	-1.0	-48.78	244.11	-0.52	-49.30
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(Cl)=C1Cl	REAL250004765365	0	27	-1.0	-50.58	272.35	2.98	-47.60
CCS(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004765366	0	31	-1.0	-50.01	271.37	1.07	-48.94
CCS(=O)(=O)[N-]C(=O)CCCC(=O)C(C)(C)C	REAL250004765367	0	37	-1.0	-55.73	311.90	2.35	-53.38
CCC1=C(C(=O)[N-]S(=O)(=O)CC)OC2=CC=CC=C21	REAL250004765368	0	33	-1.0	-54.25	294.70	3.14	-51.11
C=CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004765369	0	35	-1.0	-48.65	312.61	2.85	-45.80
CCS(=O)(=O)[N-]C(=O)C(C)OCCC1=CC=CC=C1	REAL250004765370	0	37	-1.0	-51.39	324.30	3.84	-47.55
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004765371	0	34	-1.0	-54.24	282.88	3.89	-50.35
CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)OC	REAL250004765372	0	34	-1.0	-50.02	302.26	2.86	-47.16
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(F)(F)OC2=C1	REAL250004765373	0	27	-1.0	-45.59	265.56	0.57	-45.02
CCS(=O)(=O)[N-]C(=O)C[C@@H](CNC(C)=O)CC(C)C	REAL250004765374	0	42	-1.0	-49.81	336.99	1.71	-48.10
CCOCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC)S1	REAL250004765375	0	33	-1.0	-49.65	306.58	-0.18	-49.83
CCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)CCC2	REAL250004765376	0	30	-1.0	-69.23	270.62	2.37	-66.86
CC=CCOC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC)=C1	REAL250004765377	0	38	-1.0	-51.02	334.31	3.72	-47.30
CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=C(N(C)C)S1	REAL250004765378	0	28	-1.0	-53.52	282.47	0.68	-52.84
CCS(=O)(=O)[N-]C(=O)C1CCN(C2=CC=CC=C2)C1	REAL250004765379	0	36	-1.0	-49.11	299.86	1.55	-47.56
CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)(F)F	REAL250004765380	0	27	-1.0	-46.71	262.87	1.13	-45.58
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(=O)OC)C=C1	REAL250004765381	0	33	-1.0	-48.12	303.15	2.71	-45.41
CCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=C(F)C=C1	REAL250004765382	0	34	-1.0	-51.05	309.45	3.10	-47.95
CCS(=O)(=O)[N-]C(=O)C1=NN(CCN2C=CC=N2)C=C1	REAL250004765383	0	34	-1.0	-59.09	313.53	0.97	-58.12
CCS(=O)(=O)[N-]C(=O)C1CCCC1C1=CC=CC=C1	REAL250004765384	0	37	-1.0	-52.10	308.20	4.45	-47.65
CC[C@H](C)[C@H](NC(=O)OC)C(=O)[N-]S(=O)(=O)CC	REAL250004765385	0	37	-1.0	-44.44	309.97	-0.34	-44.78
CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[C@@H]1C1=CC=CC=C1	REAL250004765386	0	40	-1.0	-48.79	314.10	4.59	-44.20
CCS(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)C(C)(C)C	REAL250004765387	0	36	-1.0	-45.32	292.94	0.08	-45.24
CCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004765388	0	27	-1.0	-45.61	249.54	1.45	-44.16
CCN1N=C(C)C(CC(=O)[N-]S(=O)(=O)CC)=C1C	REAL250004765389	0	36	-1.0	-52.46	311.02	1.66	-50.80
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2N=C1	REAL250004765390	0	29	-1.0	-50.71	273.51	1.93	-48.78
CCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C(C)C)N=C1C	REAL250004765391	0	39	-1.0	-52.89	331.79	2.37	-50.52
CCS(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004765392	0	27	-1.0	-47.07	258.68	0.57	-46.50
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(C)=C1	REAL250004765393	0	31	-1.0	-48.28	284.96	3.25	-45.03
CCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC(N(C)C)=C1	REAL250004765394	0	33	-1.0	-48.88	299.24	2.25	-46.63
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2=NN(C)C=C2)N=N1	REAL250004765395	0	33	-1.0	-56.74	302.67	0.42	-56.32
CCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C1CC1	REAL250004765396	0	30	-1.0	-49.01	278.59	1.81	-47.20
CCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004765397	0	27	-1.0	-57.62	257.92	-1.14	-58.76
CCOC1=NC2=CC(C(=O)[N-]S(=O)(=O)CC)=CC=C2N1	REAL250004765398	0	34	-1.0	-55.30	306.25	-1.14	-56.44
CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004765399	0	32	-1.0	-61.77	284.58	1.59	-60.18
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(NC(=O)C(C)C)=C1	REAL250004765400	0	36	-1.0	-52.16	318.79	1.51	-50.65
CCC1=NC(C(C)C)=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004765401	0	38	-1.0	-48.51	315.95	2.78	-45.73
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Br	REAL250004765402	0	24	-1.0	-56.34	249.05	-0.28	-56.62
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C2OCOC2=C1	REAL250004765403	0	33	-1.0	-48.29	291.30	1.23	-47.06
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)NC(=O)C2(C)C	REAL250004765404	0	35	-1.0	-51.48	309.28	0.97	-50.51
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL250004765405	0	28	-1.0	-48.81	271.34	1.13	-47.68
CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)N=CO1	REAL250004765406	0	30	-1.0	-53.29	278.15	-0.47	-53.76
CCOC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC)N=C1	REAL250004765407	0	32	-1.0	-49.18	298.62	1.13	-48.05
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1C	REAL250004765408	0	35	-1.0	-49.09	297.35	2.09	-47.00
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)N=C1C	REAL250004765409	0	33	-1.0	-49.10	286.99	2.30	-46.80
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004765410	0	30	-1.0	-61.24	274.27	2.79	-58.45
C#CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004765411	0	33	-1.0	-51.54	304.51	3.03	-48.51
CCS(=O)(=O)[N-]C(=O)COC1=CC=C(Cl)C(F)=C1	REAL250004765412	0	28	-1.0	-48.10	279.85	2.40	-45.70
CCS(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004765413	0	29	-1.0	-52.18	268.53	0.84	-51.34
CCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=C1	REAL250004765414	0	26	-1.0	-58.23	260.86	0.96	-57.27
CCS(=O)(=O)[N-]C(=O)CC1CCCS(=O)(=O)C1	REAL250004765415	0	33	-1.0	-53.11	286.99	-1.69	-54.80
CCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2N=C1	REAL250004765416	0	30	-1.0	-59.52	274.13	1.77	-57.75
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C=C1	REAL250004765417	0	34	-1.0	-56.80	291.22	2.83	-53.97
CCS(=O)(=O)[N-]C(=O)C(F)=CC1CCCCC1	REAL250004765418	0	34	-1.0	-46.85	290.30	3.00	-43.85
CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004765419	0	30	-1.0	-52.42	274.98	0.34	-52.08
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C(N)=O)C=C1	REAL250004765420	0	34	-1.0	-51.23	304.29	-0.37	-51.60
CCS(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004765421	0	29	-1.0	-58.90	262.00	-1.31	-60.21
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)CCCC2=C1	REAL250004765422	0	33	-1.0	-51.46	290.81	3.06	-48.40
CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004765423	0	24	-1.0	-47.79	244.90	2.00	-45.79
CCS(=O)(=O)[N-]C(=O)CCN1N=CN(C)C1=O	REAL250004765424	0	30	-1.0	-57.85	277.97	1.01	-56.84
CCS(=O)(=O)[N-]C(=O)C1=NSC2=CC=C(C)C=C21	REAL250004765425	0	29	-1.0	-55.69	276.53	1.96	-53.73
CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004765426	0	26	-1.0	-49.13	250.25	0.01	-49.12
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC(OC)=C1	REAL250004765427	0	28	-1.0	-49.69	272.17	1.27	-48.42
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(N(C)C)C=C2)CC1	REAL250004765428	0	39	-1.0	-51.90	320.94	4.29	-47.61
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)(C)C)C=N1	REAL250004765429	0	36	-1.0	-52.85	302.22	0.55	-52.30
CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=NC=C2)N=C1	REAL250004765430	0	30	-1.0	-49.28	281.46	0.81	-48.47
CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL250004765430	1	31	0.0	-68.81	284.83	1.26	-67.55
CCS(=O)(=O)[N-]C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004765431	0	25	-1.0	-51.15	253.50	0.25	-50.90
CCS(=O)(=O)[N-]C(=O)C1=NC2=CC=C(C)C=C2C=C1	REAL250004765432	0	32	-1.0	-56.55	289.42	2.37	-54.18
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N1C	REAL250004765433	0	31	-1.0	-48.03	281.99	1.88	-46.15
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1F	REAL250004765434	0	27	-1.0	-50.22	269.98	2.59	-47.63
CCS(=O)(=O)[N-]C(=O)C(OC(C)C)C1=CC=CC=C1	REAL250004765435	0	37	-1.0	-53.19	323.07	3.79	-49.40
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)S1	REAL250004765436	0	30	-1.0	-47.26	281.85	2.74	-44.52
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCCC2)C=C1	REAL250004765437	0	37	-1.0	-51.64	309.45	4.63	-47.01
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2S1	REAL250004765438	0	30	-1.0	-52.80	285.51	3.46	-49.34
CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1Cl	REAL250004765439	0	33	-1.0	-50.04	303.93	4.00	-46.04
CCS(=O)(=O)[N-]C(=O)COC1=CC(F)=CC(F)=C1	REAL250004765440	0	28	-1.0	-46.37	270.09	1.97	-44.40
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CN=C2)CCCC1	REAL250004765441	0	36	-1.0	-49.99	298.24	2.59	-47.40
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CCCC2)C=C1	REAL250004765442	0	35	-1.0	-51.37	306.66	4.81	-46.56
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC	REAL250004765443	0	29	-1.0	-51.80	273.51	3.12	-48.68
CCS(=O)(=O)[N-]C(=O)C1(COC)CCOCC1	REAL250004765444	0	35	-1.0	-49.29	286.02	-0.88	-50.17
CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1CSC	REAL250004765445	0	30	-1.0	-54.92	280.77	1.37	-53.55
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004765446	0	32	-1.0	-53.96	282.20	1.44	-52.52
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004765447	0	32	-1.0	-61.12	284.34	3.53	-57.59
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C2OCOC2=C1	REAL250004765448	0	36	-1.0	-53.45	306.99	1.61	-51.84
CCOC(=O)C(C)(C)CC(=O)[N-]S(=O)(=O)CC	REAL250004765449	0	35	-1.0	-43.72	297.06	1.79	-41.93
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C(F)(F)F)=C1	REAL250004765450	0	26	-1.0	-46.02	261.62	0.80	-45.22
CCS(=O)(=O)[N-]C(=O)C1=CN=C(OCC(F)F)C=N1	REAL250004765451	0	29	-1.0	-49.97	283.65	-2.57	-52.54
CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)SC=N1	REAL250004765452	0	29	-1.0	-54.61	269.49	0.39	-54.22
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2C)CCCC1	REAL250004765453	0	40	-1.0	-54.98	308.60	4.51	-50.47
CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCOCC2)N=N1	REAL250004765454	0	34	-1.0	-51.79	298.04	-1.50	-53.29
CCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004765455	0	27	-1.0	-61.77	258.87	-0.37	-62.14
CCS(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004765456	0	33	-1.0	-48.42	286.10	3.31	-45.11
CCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1Cl	REAL250004765457	0	29	-1.0	-56.13	280.51	2.20	-53.93
CCS(=O)(=O)[N-]C(=O)C1=NN2C=CC(Cl)=CC2=C1	REAL250004765458	0	27	-1.0	-54.83	272.31	1.51	-53.32
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2S1	REAL250004765459	0	30	-1.0	-53.51	284.45	3.43	-50.08
CCS(=O)(=O)[N-]C(=O)C1=C(Br)N=NN1C	REAL250004765460	0	23	-1.0	-42.69	238.93	-1.31	-44.00
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N1	REAL250004765461	0	28	-1.0	-46.53	269.52	-0.40	-46.93
CCS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004765462	0	29	-1.0	-63.55	269.06	2.07	-61.48
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004765463	0	31	-1.0	-54.59	280.02	1.29	-53.30
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC)O1	REAL250004765464	0	32	-1.0	-49.02	286.04	-1.09	-50.11
CCS(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)C2	REAL250004765465	0	28	-1.0	-44.75	266.47	1.94	-42.81
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(F)F)C=C1	REAL250004765466	0	30	-1.0	-48.69	282.51	2.97	-45.72
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1C	REAL250004765467	0	29	-1.0	-46.47	277.42	1.20	-45.27
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(=O)OC)=C1	REAL250004765468	0	33	-1.0	-52.15	303.16	2.70	-49.45
CCS(=O)(=O)[N-]C(=O)CC1=CC=C([Si](C)(C)C)C=C1	REAL250004765469	0	39	-1.0	-52.13	341.21	6.54	-45.59
CCS(=O)(=O)[N-]C(=O)CC1=NC=CC=C1OC	REAL250004765470	0	30	-1.0	-56.01	271.70	-0.44	-56.45
CCCC(C(=O)[N-]S(=O)(=O)CC)C1=CC=CC=N1	REAL250004765471	0	35	-1.0	-48.89	298.82	2.28	-46.61
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C([N+](=O)[O-])=C1	REAL250004765472	0	32	-1.0	-49.73	292.55	3.24	-46.49
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCC(C)(C)C2=C1	REAL250004765473	0	35	-1.0	-52.23	302.76	2.42	-49.81
CCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)CC2	REAL250004765474	0	34	-1.0	-46.44	277.08	2.45	-43.99
CCS(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=N2	REAL250004765475	0	33	-1.0	-46.59	284.47	0.12	-46.47
CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Br	REAL250004765476	0	23	-1.0	-53.27	238.09	0.13	-53.14
CCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004765477	0	24	-1.0	-50.44	245.63	-0.00	-50.44
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL250004765478	0	34	-1.0	-45.88	297.81	1.42	-44.46
CCOC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004765479	0	33	-1.0	-48.13	302.58	3.06	-45.07
CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004765480	0	30	-1.0	-46.74	260.83	1.66	-45.08
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004765481	0	26	-1.0	-44.50	260.06	0.65	-43.85
CCS(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004765482	0	30	-1.0	-51.86	277.69	0.56	-51.30
CCS(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004765483	0	27	-1.0	-46.90	253.69	1.34	-45.56
CCS(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004765484	0	30	-1.0	-52.76	277.66	0.54	-52.22
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC(Cl)=C2	REAL250004765485	0	25	-1.0	-46.08	266.58	0.88	-45.20
CCS(=O)(=O)[N-]C(=O)CN1N=C(C(F)(F)F)C=C1C	REAL250004765486	0	30	-1.0	-49.59	291.69	0.94	-48.65
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004765487	0	31	-1.0	-55.81	281.78	3.44	-52.37
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004765488	0	31	-1.0	-51.27	280.71	1.22	-50.05
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004765489	0	30	-1.0	-49.52	271.13	1.62	-47.90
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(OC)=C1	REAL250004765490	0	35	-1.0	-53.48	305.76	2.71	-50.77
CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004765491	0	29	-1.0	-45.78	263.12	1.73	-44.05
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1C	REAL250004765492	0	32	-1.0	-50.80	283.46	2.44	-48.36
CCS(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=C(C#N)C=C1	REAL250004765493	0	37	-1.0	-47.53	322.16	4.02	-43.51
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C1CC1	REAL250004765494	0	33	-1.0	-51.20	289.52	2.56	-48.64
CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC(Cl)=C1	REAL250004765495	0	31	-1.0	-51.05	299.56	2.84	-48.21
CCS(=O)(=O)[N-]C(=O)C(C)CC1=CN(C)N=C1	REAL250004765496	0	33	-1.0	-50.11	289.49	1.06	-49.05
CCS(=O)(=O)[N-]C(=O)C1=CC(Br)=CO1	REAL250004765497	0	21	-1.0	-48.08	230.09	-0.01	-48.09
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004765498	0	27	-1.0	-47.33	262.05	0.46	-46.87
CCS(=O)(=O)[N-]C(=O)C1=C(N2C=CN=N2)C=CS1	REAL250004765499	0	27	-1.0	-64.22	268.19	0.59	-63.63
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C2CC2)C=C1	REAL250004765500	0	35	-1.0	-50.69	307.45	4.66	-46.03
CCS(=O)(=O)[N-]C(=O)CCC1=C(C(=O)OC)N=CO1	REAL250004765501	0	32	-1.0	-53.55	298.27	-1.85	-55.40
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004765502	0	29	-1.0	-51.10	267.29	1.84	-49.26
CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(Cl)=N1	REAL250004765503	0	23	-1.0	-49.82	245.79	-0.46	-50.28
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(Br)=C1	REAL250004765504	0	24	-1.0	-52.68	250.11	-0.45	-53.13
CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC(Cl)=C1F	REAL250004765505	0	28	-1.0	-52.62	276.15	1.30	-51.32
CCSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC	REAL250004765506	0	30	-1.0	-57.92	278.13	1.33	-56.59
CCS(=O)(=O)[N-]C(=O)CC(C)C1=CN(C)N=C1	REAL250004765507	0	33	-1.0	-48.89	288.68	1.11	-47.78
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C2=CC=CC=C12	REAL250004765508	0	33	-1.0	-57.50	285.02	4.20	-53.30
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004765509	0	31	-1.0	-50.74	276.26	3.41	-47.33
CCS(=O)(=O)[N-]C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004765510	0	31	-1.0	-46.54	282.60	3.34	-43.20
CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC(C)=C2O1	REAL250004765511	0	32	-1.0	-54.31	284.17	2.82	-51.49
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN(C)N=C2)O1	REAL250004765512	0	31	-1.0	-54.32	293.05	0.99	-53.33
CCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=C2)=NN1C	REAL250004765513	0	34	-1.0	-49.87	304.50	3.18	-46.69
CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C1=CC=CC(C)=C1	REAL250004765514	0	37	-1.0	-47.77	324.65	1.37	-46.40
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)=O)S1	REAL250004765515	0	25	-1.0	-45.93	256.93	-0.75	-46.68
CCS(=O)(=O)[N-]C(=O)C1=C(Br)C=NN1C	REAL250004765516	0	24	-1.0	-45.46	244.03	0.21	-45.25
CCS(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004765517	0	31	-1.0	-59.48	271.63	0.75	-58.73
CCCCCCOC(C)C(=O)[N-]S(=O)(=O)CC	REAL250004765518	0	39	-1.0	-50.75	329.12	3.12	-47.63
CCS(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004765519	0	28	-1.0	-53.65	262.95	-0.06	-53.71
CCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004765520	0	34	-1.0	-51.67	290.39	3.90	-47.77
CCS(=O)(=O)[N-]C(=O)CCC1=C(C)N=CS1	REAL250004765521	0	29	-1.0	-46.53	273.26	0.57	-45.96
CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2C)N=N1	REAL250004765522	0	33	-1.0	-52.89	297.15	1.76	-51.13
CCOC1=CC=C(CC(C)C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004765523	0	40	-1.0	-48.35	337.51	3.54	-44.81
CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004765524	0	32	-1.0	-54.22	280.77	2.95	-51.27
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C([N+](=O)[O-])C=C1	REAL250004765525	0	33	-1.0	-48.02	304.47	4.08	-43.94
CCS(=O)(=O)[N-]C(=O)C1CC(C)(C)OC2=CC=CC=C21	REAL250004765526	0	38	-1.0	-50.27	310.49	3.53	-46.74
CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=N1	REAL250004765527	0	30	-1.0	-54.61	274.60	0.17	-54.44
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1CCCC2	REAL250004765528	0	34	-1.0	-62.08	289.74	1.45	-60.63
CCC(CC)OC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004765529	0	40	-1.0	-51.56	331.11	3.73	-47.83
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C#N)=C1	REAL250004765530	0	32	-1.0	-52.56	297.07	3.80	-48.76
CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)OC)C1	REAL250004765531	0	33	-1.0	-54.59	286.56	1.57	-53.02
CCCN1CC(C(=O)[N-]S(=O)(=O)CC)CC1=O	REAL250004765532	0	34	-1.0	-45.41	294.22	0.68	-44.73
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(Cl)C=C1	REAL250004765533	0	31	-1.0	-47.99	292.99	3.93	-44.06
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1OC	REAL250004765534	0	35	-1.0	-55.95	304.64	2.75	-53.20
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N=C1	REAL250004765535	0	29	-1.0	-45.71	276.67	0.29	-45.42
CCS(=O)(=O)[N-]C(=O)C1=CN=C(Cl)C=C1C	REAL250004765536	0	26	-1.0	-43.78	254.05	0.72	-43.06
CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CN=C2)N=N1	REAL250004765537	0	29	-1.0	-52.09	276.55	-0.73	-52.82
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CCC1	REAL250004765538	0	34	-1.0	-54.40	295.97	1.78	-52.62
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004765539	0	34	-1.0	-49.52	297.56	4.14	-45.38
CCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=N1	REAL250004765540	0	30	-1.0	-50.53	280.57	-2.42	-52.95
CCS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004765541	0	26	-1.0	-51.63	250.62	1.40	-50.23
CCS(=O)(=O)[N-]C(=O)[C@@H]1COCC[C@@H]1C1=CC=CC=C1	REAL250004765542	0	38	-1.0	-52.95	305.99	3.57	-49.38
CCS(=O)(=O)[N-]C(=O)C(C)C(=O)OC(C)(C)C	REAL250004765543	0	35	-1.0	-53.75	295.60	2.46	-51.29
CCS(=O)(=O)[N-]C(=O)CN1CCCCC(OC)C1=O	REAL250004765544	0	38	-1.0	-54.74	308.78	0.62	-54.12
CCS(=O)(=O)[N-]C(=O)C1=CC=C(S(C)(=O)=O)S1	REAL250004765545	0	27	-1.0	-54.90	279.74	-2.02	-56.92
CCS(=O)(=O)[N-]C(=O)CC1=NN(C)C2=CC=CC=C21	REAL250004765546	0	33	-1.0	-56.27	298.29	1.92	-54.35
CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C	REAL250004765547	0	32	-1.0	-48.03	288.98	3.39	-44.64
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL250004765548	0	35	-1.0	-53.73	298.30	1.85	-51.88
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=N2)C(C)=C1	REAL250004765549	0	34	-1.0	-53.55	299.82	3.59	-49.96
CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004765550	0	27	-1.0	-60.33	251.59	1.10	-59.23
CCS(=O)(=O)[N-]C(=O)C=CC1(C)CCC(C)C1(C)C	REAL250004765551	0	43	-1.0	-51.99	328.29	3.95	-48.04
CCS(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004765552	0	32	-1.0	-49.78	284.37	2.46	-47.32
CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=CC=N1	REAL250004765553	0	29	-1.0	-57.64	276.96	0.23	-57.41
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1Cl	REAL250004765554	0	27	-1.0	-58.13	263.90	0.07	-58.06
CCN1CC(C(=O)[N-]S(=O)(=O)CC)CCC1=O	REAL250004765555	0	34	-1.0	-44.98	288.25	0.57	-44.41
CCS(=O)(=O)[N-]C(=O)CC1=NSC2=CC=CC=C21	REAL250004765556	0	29	-1.0	-53.10	279.08	2.03	-51.07
CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=C(OC)C=CN12	REAL250004765557	0	31	-1.0	-52.94	279.99	1.36	-51.58
CCS(=O)(=O)[N-]C(=O)C1=COC2=C(C)C=CC=C12	REAL250004765558	0	30	-1.0	-56.09	275.50	2.37	-53.72
CCC(CC1=CC=CC=C1C)C(=O)[N-]S(=O)(=O)CC	REAL250004765559	0	39	-1.0	-50.33	316.25	4.41	-45.92
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(N2C=NN=C2)C=C1	REAL250004765560	0	33	-1.0	-49.89	299.27	5.02	-44.87
CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(Br)=C1	REAL250004765561	0	24	-1.0	-46.04	250.00	0.88	-45.16
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)CC)N=N1	REAL250004765562	0	30	-1.0	-51.48	281.20	-0.16	-51.64
CCS(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004765563	0	28	-1.0	-52.95	262.94	-0.05	-53.00
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(NC(C)=O)=C1	REAL250004765564	0	34	-1.0	-51.53	304.44	0.95	-50.58
C=CCC1(C(=O)[N-]S(=O)(=O)CC)CCOCC1	REAL250004765565	0	35	-1.0	-47.23	282.98	1.12	-46.11
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1NC(=O)OC(C)(C)C	REAL250004765566	0	38	-1.0	-47.89	320.85	-0.10	-47.99
CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=C(F)C=C2)N=C1	REAL250004765567	0	31	-1.0	-48.54	292.71	2.63	-45.91
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CC)CCCC1	REAL250004765568	0	36	-1.0	-49.53	303.99	2.56	-46.97
CCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004765569	0	32	-1.0	-59.90	276.92	2.64	-57.26
CCS(=O)(=O)[N-]C(=O)CC1=NC(C2CC2)=NN1C	REAL250004765570	0	33	-1.0	-52.64	297.79	1.51	-51.13
CCS(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004765571	0	32	-1.0	-46.13	278.31	1.70	-44.43
CCS(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004765572	0	27	-1.0	-41.87	258.86	1.58	-40.29
CCS(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004765573	0	30	-1.0	-55.16	276.09	1.84	-53.32
CCS(=O)(=O)[N-]C(=O)C1=C2CC(C)CCN2N=C1	REAL250004765574	0	34	-1.0	-53.28	290.20	1.37	-51.91
CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCCC2=C1	REAL250004765575	0	35	-1.0	-50.39	302.05	2.67	-47.72
CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(F)C=C12	REAL250004765576	0	27	-1.0	-55.44	260.49	1.76	-53.68
CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(C)C	REAL250004765577	0	33	-1.0	-48.60	286.42	2.01	-46.59
CCS(=O)(=O)[N-]C(=O)CCC1=CC=NC(C)=N1	REAL250004765578	0	31	-1.0	-48.70	280.76	0.83	-47.87
CCS(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004765579	0	37	-1.0	-48.25	295.92	3.51	-44.74
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CCC1	REAL250004765580	0	34	-1.0	-53.72	288.69	4.52	-49.20
CCS(=O)(=O)[N-]C(=O)CCCC(=O)OC(C)(C)C	REAL250004765581	0	38	-1.0	-53.43	320.21	2.66	-50.77
CCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=C(F)C=C21	REAL250004765582	0	31	-1.0	-50.84	287.92	3.59	-47.25
CCS(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004765583	0	29	-1.0	-57.77	262.55	-1.65	-59.42
CCS(=O)(=O)[N-]C(=O)CC(C)CCC=C(C)C	REAL250004765584	0	39	-1.0	-46.83	318.25	3.80	-43.03
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL250004765585	0	35	-1.0	-51.64	303.37	2.70	-48.94
CCS(=O)(=O)[N-]C(=O)COCC(=O)OC(C)(C)C	REAL250004765586	0	36	-1.0	-57.22	312.33	1.74	-55.48
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004765587	0	29	-1.0	-56.41	262.48	1.86	-54.55
CCCC1=CC=C(CCCC(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004765588	0	42	-1.0	-49.12	355.63	5.85	-43.27
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)N=C1	REAL250004765589	0	33	-1.0	-50.48	297.71	3.31	-47.17
CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004765590	0	30	-1.0	-52.06	270.81	-0.36	-52.42
CCS(=O)(=O)[N-]C(=O)C1(C)CCC2=CC=CC=C21	REAL250004765591	0	34	-1.0	-51.35	287.87	3.82	-47.53
CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(=O)C1CC1	REAL250004765592	0	35	-1.0	-64.86	299.06	2.17	-62.69
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(C)C=C2)CCC1	REAL250004765593	0	37	-1.0	-50.91	307.36	4.79	-46.12
CCS(=O)(=O)[N-]C(=O)C12CC(C(=O)OC)(C1)C2	REAL250004765594	0	31	-1.0	-48.80	281.90	1.62	-47.18
CCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OC(C)(C)C	REAL250004765595	0	38	-1.0	-55.29	315.33	3.01	-52.28
CCS(=O)(=O)[N-]C(=O)C(C(=O)OC(C)(C)C)C(C)C	REAL250004765596	0	41	-1.0	-53.52	326.27	4.40	-49.12
CCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1C	REAL250004765597	0	33	-1.0	-52.54	288.67	1.10	-51.44
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004765598	0	26	-1.0	-47.37	254.09	0.58	-46.79
CCS(=O)(=O)[N-]C(=O)C1=C2OCCOC2=CS1	REAL250004765599	0	27	-1.0	-57.01	260.03	-0.22	-57.23
CCS(=O)(=O)[N-]C(=O)CCCC1=C(F)C=CC=C1F	REAL250004765600	0	33	-1.0	-51.64	301.87	3.68	-47.96
CCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C(F)(F)F	REAL250004765601	0	26	-1.0	-50.16	251.62	0.62	-49.54
CCS(=O)(=O)[N-]C(=O)C1CCCCC1N1C=CC=N1	REAL250004765602	0	37	-1.0	-48.93	298.26	3.04	-45.89
CCS(=O)(=O)[N-]C(=O)C1CC(C)CCC1C(C)C	REAL250004765603	0	42	-1.0	-44.47	299.85	3.80	-40.67
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CNC(=O)C1	REAL250004765604	0	35	-1.0	-51.58	299.97	0.09	-51.49
CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(C#N)C=C1	REAL250004765605	0	34	-1.0	-46.92	306.93	3.70	-43.22
CCS(=O)(=O)[N-]C(=O)C(C)N(C)C(=O)OC(C)(C)C	REAL250004765606	0	40	-1.0	-49.66	327.66	1.33	-48.33
CCS(=O)(=O)[N-]C(=O)CCCCC(=O)OC(C)(C)C	REAL250004765607	0	41	-1.0	-48.51	341.71	3.44	-45.07
CCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)C1=CC=CO1	REAL250004765608	0	31	-1.0	-48.46	287.47	-1.29	-49.75
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC(C2CC2)=C1	REAL250004765609	0	30	-1.0	-45.50	287.77	2.14	-43.36
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004765610	0	36	-1.0	-54.16	302.12	3.78	-50.38
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004765611	0	31	-1.0	-53.85	275.16	3.55	-50.30
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCOC2=N1	REAL250004765612	0	29	-1.0	-55.46	266.30	-2.55	-58.01
CCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(F)C=C1	REAL250004765613	0	33	-1.0	-47.97	297.65	3.70	-44.27
CCS(=O)(=O)[N-]C(=O)CN1N=C(C)N(C)C1=O	REAL250004765614	0	30	-1.0	-62.03	277.97	0.37	-61.66
CCS(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004765615	0	32	-1.0	-53.48	282.82	2.04	-51.44
CCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=C(OC)C=C21	REAL250004765616	0	38	-1.0	-53.21	311.87	3.56	-49.65
CCS(=O)(=O)[N-]C(=O)C1=C2C=CC(OC)=CN2N=C1	REAL250004765617	0	31	-1.0	-53.85	282.23	0.37	-53.48
CCS(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004765618	0	39	-1.0	-47.42	302.43	3.42	-44.00
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL250004765619	0	35	-1.0	-62.75	302.36	3.53	-59.22
CCS(=O)(=O)[N-]C(=O)C1=CN=C(N(C)C)C(Cl)=C1	REAL250004765620	0	31	-1.0	-45.28	293.95	0.69	-44.59
CCS(=O)(=O)[N-]C(=O)C1=CN=C(N(C)C)C=N1	REAL250004765621	0	30	-1.0	-54.33	270.79	-0.73	-55.06
CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004765622	0	30	-1.0	-49.37	268.12	1.49	-47.88
CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004765623	0	30	-1.0	-53.17	269.74	2.54	-50.63
CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004765624	0	30	-1.0	-50.66	268.08	1.48	-49.18
CCS(=O)(=O)[N-]C(=O)CC(C)N1CCC2=CC=CC=C21	REAL250004765625	0	39	-1.0	-52.48	317.88	2.68	-49.80
CCN1C(=O)NC2=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C21	REAL250004765626	0	34	-1.0	-50.54	305.75	1.30	-49.24
CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)CC1	REAL250004765627	0	34	-1.0	-46.43	293.88	3.06	-43.37
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1F	REAL250004765628	0	27	-1.0	-53.16	264.66	2.44	-50.72
CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004765629	0	29	-1.0	-51.17	266.93	1.95	-49.22
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=N2)N=C1	REAL250004765630	0	32	-1.0	-51.11	295.20	1.82	-49.29
CCS(=O)(=O)[N-]C(=O)C1=COC(S(C)(=O)=O)=C1	REAL250004765631	0	27	-1.0	-58.13	271.97	-3.04	-61.17
CCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[C@H]1C1=CC=CC=C1	REAL250004765632	0	35	-1.0	-50.02	307.81	4.16	-45.86
CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(Cl)C=C12	REAL250004765633	0	27	-1.0	-54.06	270.81	2.21	-51.85
CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2)C=N1	REAL250004765634	0	31	-1.0	-58.27	284.07	3.57	-54.70
CCS(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004765635	0	37	-1.0	-49.61	297.07	3.37	-46.24
CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004765636	0	34	-1.0	-49.04	288.49	3.70	-45.34
CCS(=O)(=O)[N-]C(=O)COCC(C)C1=CC=CC=C1	REAL250004765637	0	37	-1.0	-50.61	321.13	3.63	-46.98
CCS(=O)(=O)[N-]C(=O)COCCC1=CC=CC(F)=C1	REAL250004765638	0	34	-1.0	-50.43	310.73	3.17	-47.26
CCS(=O)(=O)[N-]C(=O)CN1N=C2CCCCN2C1=O	REAL250004765639	0	34	-1.0	-62.63	298.89	1.42	-61.21
CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=CC=NC=C21	REAL250004765640	0	29	-1.0	-50.45	268.85	1.91	-48.54
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(S1)C(=O)NC=C2	REAL250004765641	0	27	-1.0	-55.98	269.41	-0.25	-56.23
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C(F)=C1	REAL250004765642	0	32	-1.0	-47.88	286.65	1.01	-46.87
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2N=NN=C2C)C=C1	REAL250004765643	0	32	-1.0	-50.85	293.27	1.49	-49.36
CCS(=O)(=O)[N-]C(=O)CC1=C(C)N(CC2CC2)N=C1C	REAL250004765644	0	40	-1.0	-51.68	343.73	3.26	-48.42
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCCO2	REAL250004765645	0	33	-1.0	-58.14	286.70	2.31	-55.83
CCS(=O)(=O)[N-]C(=O)C1(N2C=NN=N2)CCCCC1	REAL250004765646	0	35	-1.0	-42.93	288.67	1.85	-41.08
CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1SC	REAL250004765647	0	27	-1.0	-57.58	256.67	0.48	-57.10
CCS(=O)(=O)[N-]C(=O)C1=NSC=C1Br	REAL250004765648	0	20	-1.0	-50.59	228.37	-0.60	-51.19
CCS(=O)(=O)[N-]C(=O)C1=C2C=CC(Cl)=CN2C=N1	REAL250004765649	0	27	-1.0	-58.75	269.20	3.07	-55.68
CCS(=O)(=O)[N-]C(=O)CC1=CN2CCCCC2=N1	REAL250004765650	0	34	-1.0	-61.30	291.34	2.35	-58.95
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(SC)=N1	REAL250004765651	0	27	-1.0	-52.30	265.29	0.73	-51.57
CCS(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O	REAL250004765652	0	33	-1.0	-57.36	284.43	-1.17	-58.53
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(Cl)C=C1	REAL250004765653	0	30	-1.0	-46.21	282.00	3.09	-43.12
CCS(=O)(=O)[N-]C(=O)CC(OC)C(F)(F)F	REAL250004765654	0	27	-1.0	-43.53	256.33	-0.10	-43.63
CCS(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004765655	0	31	-1.0	-47.36	281.38	2.19	-45.17
CCS(=O)(=O)[N-]C(=O)CC1C2CC3CC(C2)CC1C3	REAL250004765656	0	41	-1.0	-50.37	302.13	3.78	-46.59
CCS(=O)(=O)[N-]C(=O)C12CC3CC(C(=O)N1)C2C3	REAL250004765657	0	33	-1.0	-48.40	275.63	-1.08	-49.48
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1NC(=O)OC(C)(C)C	REAL250004765658	0	38	-1.0	-53.20	325.14	-0.42	-53.62
CCS(=O)(=O)[N-]C(=O)CN1C=NC(C(N)=O)=N1	REAL250004765659	0	27	-1.0	-60.25	261.18	-3.11	-63.36
CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CC=NC=C1	REAL250004765660	0	34	-1.0	-48.60	296.49	0.49	-48.11
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CNC2=O)=C1	REAL250004765661	0	32	-1.0	-74.39	289.22	1.61	-72.78
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CNC2=O)C=C1	REAL250004765662	0	32	-1.0	-61.53	289.05	1.62	-59.91
CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004765663	0	31	-1.0	-53.44	281.38	-0.91	-54.35
CCS(=O)(=O)[N-]C(=O)CC12CCCCC1C2(F)F	REAL250004765664	0	34	-1.0	-43.39	285.94	2.80	-40.59
CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004765665	0	40	-1.0	-48.50	318.27	4.20	-44.30
CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=C(OC)C=C1	REAL250004765666	0	38	-1.0	-50.25	326.17	3.47	-46.78
CCS(=O)(=O)[N-]C(=O)C1=C2C(Cl)=CC=CN2N=C1	REAL250004765667	0	27	-1.0	-57.02	262.84	1.54	-55.48
CCS(=O)(=O)[N-]C(=O)C(CCC(C)C)NC(C)=O	REAL250004765668	0	39	-1.0	-58.79	321.62	1.44	-57.35
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(OC)=C1	REAL250004765669	0	29	-1.0	-46.60	275.59	1.17	-45.43
CCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2C=N1	REAL250004765670	0	30	-1.0	-67.43	273.93	3.22	-64.21
CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=NC=C12	REAL250004765671	0	29	-1.0	-48.80	268.12	1.90	-46.90
CCS(=O)(=O)[N-]C(=O)CC(N1C=CC=N1)C(F)(F)F	REAL250004765672	0	30	-1.0	-48.97	280.94	1.04	-47.93
CCS(=O)(=O)[N-]C(=O)CC1(C#N)CCCCC1	REAL250004765673	0	34	-1.0	-53.17	281.03	1.95	-51.22
CCS(=O)(=O)[N-]C(=O)C1=CN=NN1C1=CC=CC=C1	REAL250004765674	0	30	-1.0	-48.10	275.70	1.90	-46.20
CCS(=O)(=O)[N-]C(=O)C(C)(C)CC(F)(F)F	REAL250004765675	0	29	-1.0	-42.92	256.51	1.13	-41.79
CCS(=O)(=O)[N-]C(=O)C1COCC1C1=CC=CC=C1	REAL250004765676	0	35	-1.0	-52.05	299.17	1.85	-50.20
CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004765677	0	31	-1.0	-49.70	273.20	1.71	-47.99
CCS(=O)(=O)[N-]C(=O)C(C(=O)OC(C)(C)C)C1CC1	REAL250004765678	0	39	-1.0	-54.28	323.42	4.36	-49.92
CCS(=O)(=O)[N-]C(=O)C1(C(=O)OC(C)(C)C)CCC1	REAL250004765679	0	39	-1.0	-49.45	322.12	3.13	-46.32
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC	REAL250004765680	0	34	-1.0	-57.95	292.00	0.83	-57.12
CCS(=O)(=O)[N-]C(=O)C1(OC)CCC(F)(F)CC1	REAL250004765681	0	34	-1.0	-42.87	275.74	2.51	-40.36
CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)N(C)C=C1	REAL250004765682	0	35	-1.0	-60.54	305.26	4.19	-56.35
CCCCCC1=NNC(C(=O)[N-]S(=O)(=O)CC)=C1	REAL250004765683	0	36	-1.0	-46.43	314.98	1.43	-45.00
CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CC(C)=N1	REAL250004765684	0	28	-1.0	-51.22	271.95	0.85	-50.37
CCS(=O)(=O)[N-]C(=O)C1CC(C)(C)CC(C)(C)C1	REAL250004765685	0	42	-1.0	-49.92	321.36	3.47	-46.45
CCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004765686	0	31	-1.0	-53.37	279.86	1.61	-51.76
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004765687	0	32	-1.0	-53.86	274.07	1.54	-52.32
CCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004765688	0	28	-1.0	-44.19	260.60	1.89	-42.30
CCS(=O)(=O)[N-]C(=O)[C@H](C)N(C)C(=O)OC(C)(C)C	REAL250004765689	0	40	-1.0	-49.34	328.89	1.39	-47.95
CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(=O)OC)=C1	REAL250004765690	0	30	-1.0	-47.54	283.20	0.93	-46.61
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(F)(F)O2	REAL250004765691	0	27	-1.0	-56.64	264.86	1.14	-55.50
CCS(=O)(=O)[N-]C(=O)C1=COC(C2=CC=CN=C2)=N1	REAL250004765692	0	29	-1.0	-53.78	279.39	-2.05	-55.83
CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004765693	0	24	-1.0	-50.41	236.09	0.05	-50.36
CCS(=O)(=O)[N-]C(=O)C1=C(C2=NOC=C2)OC=N1	REAL250004765694	0	26	-1.0	-64.56	253.63	-2.60	-67.16
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004765695	0	33	-1.0	-53.45	282.80	3.13	-50.32
CCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC(C)=N1	REAL250004765696	0	33	-1.0	-47.60	287.24	1.05	-46.55
CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004765697	0	32	-1.0	-50.09	286.07	1.85	-48.24
CCS(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004765698	0	32	-1.0	-49.94	268.96	-0.55	-50.49
CCS(=O)(=O)[N-]C(=O)CC1=NN(C(C)(C)C)N=N1	REAL250004765699	0	34	-1.0	-54.90	301.71	-0.37	-55.27
CCS(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004765700	0	32	-1.0	-53.74	279.69	1.55	-52.19
CCS(=O)(=O)[N-]C(=O)CCOCCCOC	REAL250004765701	0	34	-1.0	-46.18	299.03	-1.03	-47.21
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(OC)C=C1	REAL250004765702	0	35	-1.0	-50.82	305.76	2.71	-48.11
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(COC)=C1	REAL250004765703	0	30	-1.0	-50.55	276.05	-0.63	-51.18
CCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)N(C)C)CC1	REAL250004765704	0	40	-1.0	-51.99	321.03	1.42	-50.57
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=C1Cl	REAL250004765705	0	31	-1.0	-52.12	291.38	1.81	-50.31
CCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCCCC1	REAL250004765706	0	33	-1.0	-45.64	278.25	2.38	-43.26
CCS(=O)(=O)[N-]C(=O)CCC1CC1(Cl)Cl	REAL250004765707	0	27	-1.0	-46.82	272.89	2.40	-44.42
CCS(=O)(=O)[N-]C(=O)C1=CC(N2C=CN=N2)=CC=C1F	REAL250004765708	0	30	-1.0	-62.07	282.90	1.42	-60.65
CCS(=O)(=O)[N-]C(=O)C1(N2C=NN=N2)CCOCC1	REAL250004765709	0	33	-1.0	-42.00	280.58	-0.59	-42.59
CCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004765710	0	32	-1.0	-59.52	274.06	2.59	-56.93
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004765711	0	31	-1.0	-52.12	275.16	3.56	-48.56
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1C	REAL250004765712	0	34	-1.0	-50.75	294.08	3.93	-46.82
CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004765713	0	32	-1.0	-52.77	280.73	2.46	-50.31
CCS(=O)(=O)[N-]C(=O)C(OC)C1CCCCC1	REAL250004765714	0	37	-1.0	-52.02	296.15	2.67	-49.35
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)CC2=C1	REAL250004765715	0	32	-1.0	-51.81	282.83	2.06	-49.75
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004765716	0	37	-1.0	-49.42	294.73	3.26	-46.16
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC2=CC=CC=C21	REAL250004765717	0	30	-1.0	-52.58	284.07	4.18	-48.40
CCS(=O)(=O)[N-]C(=O)C1=CC(COC)=CS1	REAL250004765718	0	28	-1.0	-52.68	272.44	0.11	-52.57
CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004765719	0	28	-1.0	-52.98	255.90	-1.06	-54.04
CCS(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004765720	0	31	-1.0	-50.30	267.09	2.34	-47.96
CCS(=O)(=O)[N-]C(=O)[C@H]1CCCN(S(C)(=O)=O)C1	REAL250004765721	0	35	-1.0	-54.58	305.27	-1.99	-56.57
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CN=N2)C=C1	REAL250004765722	0	33	-1.0	-62.16	303.59	1.89	-60.27
CCC1(C(=O)[N-]S(=O)(=O)CC)CCC(F)(F)CC1	REAL250004765723	0	36	-1.0	-43.68	286.96	3.24	-40.44
CCS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)C=NN1C	REAL250004765724	0	27	-1.0	-46.97	261.14	0.63	-46.34
CCS(=O)(=O)[N-]C(=O)[C@@H]1OCCO[C@@H]1C1=CC=CC=C1	REAL250004765725	0	36	-1.0	-51.68	294.01	2.44	-49.24
CCN1C(=O)NC2=CC(C(=O)[N-]S(=O)(=O)CC)=CC=C21	REAL250004765726	0	34	-1.0	-51.44	305.71	1.29	-50.15
CCS(=O)(=O)[N-]C(=O)C1CCN(C(=O)OC)CC1	REAL250004765727	0	35	-1.0	-50.30	298.33	0.28	-50.02
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1Cl	REAL250004765728	0	29	-1.0	-49.86	277.41	1.37	-48.49
CCS(=O)(=O)[N-]C(=O)C(C)(OC)C(=O)OC(C)(C)C	REAL250004765729	0	39	-1.0	-52.75	322.80	1.87	-50.88
CCS(=O)(=O)[N-]C(=O)C1(COC)CCCCC1	REAL250004765730	0	37	-1.0	-51.25	294.36	1.49	-49.76
CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCCN12	REAL250004765731	0	34	-1.0	-53.26	280.97	2.20	-51.06
CCS(=O)(=O)[N-]C(=O)C1=CC(S(C)(=O)=O)=C(C)O1	REAL250004765732	0	30	-1.0	-62.40	289.26	-2.33	-64.73
CCS(=O)(=O)[N-]C(=O)C1=CC2=CSC=C2S1	REAL250004765733	0	24	-1.0	-53.56	255.07	1.74	-51.82
CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1C	REAL250004765734	0	36	-1.0	-48.39	302.59	3.83	-44.56
CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C(F)F)O1	REAL250004765735	0	27	-1.0	-47.66	261.33	1.12	-46.54
CCS(=O)(=O)[N-]C(=O)C1C2CC3=C(Cl)C=CC=C3C21	REAL250004765736	0	32	-1.0	-49.99	291.56	4.23	-45.76
CCS(=O)(=O)[N-]C(=O)CC1=COC2=CC=C(C)C=C12	REAL250004765737	0	33	-1.0	-52.83	297.66	3.07	-49.76
CCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=C(F)C=C1	REAL250004765738	0	31	-1.0	-49.43	286.88	2.18	-47.25
CCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004765739	0	29	-1.0	-51.84	259.15	-0.62	-52.46
CCS(=O)(=O)[N-]C(=O)CC1(C#N)CCOCC1	REAL250004765740	0	32	-1.0	-50.63	272.59	-0.37	-51.00
CCS(=O)(=O)[N-]C(=O)C1CC(=O)NC2CCCCC21	REAL250004765741	0	38	-1.0	-50.50	306.57	-0.09	-50.59
CCS(=O)(=O)[N-]C(=O)C1CC2=C(Cl)C=CC=C21	REAL250004765742	0	28	-1.0	-48.39	270.33	3.10	-45.29
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CSN=N2)C=C1	REAL250004765743	0	29	-1.0	-55.64	282.88	1.53	-54.11
CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2CC1	REAL250004765744	0	37	-1.0	-49.66	302.45	4.28	-45.38
CCS(=O)(=O)[N-]C(=O)CC(C1CCC1)C1CCC1	REAL250004765745	0	40	-1.0	-48.76	313.11	4.15	-44.61
CCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=C(C)C=C1	REAL250004765746	0	37	-1.0	-53.03	324.22	3.74	-49.29
CCS(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004765747	0	37	-1.0	-50.44	284.66	3.31	-47.13
CCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004765748	0	25	-1.0	-45.45	242.73	-0.43	-45.88
CCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004765749	0	37	-1.0	-48.48	301.19	3.66	-44.82
CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=N1	REAL250004765750	0	25	-1.0	-51.04	251.48	0.60	-50.44
CCCCCCCCC(C)C(=O)[N-]S(=O)(=O)CC	REAL250004765751	0	44	-1.0	-48.29	355.98	5.03	-43.26
CCS(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004765752	0	32	-1.0	-50.16	274.85	3.75	-46.41
CCS(=O)(=O)[N-]C(=O)C1COC2=CC(F)=CC=C2C1	REAL250004765753	0	32	-1.0	-43.46	285.60	1.97	-41.49
CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(S(C)(=O)=O)=C1	REAL250004765754	0	30	-1.0	-56.56	289.97	-2.28	-58.84
CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(SC)O1	REAL250004765755	0	28	-1.0	-50.39	269.61	1.19	-49.20
CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[C@H]1C(F)(F)F	REAL250004765756	0	33	-1.0	-49.23	285.42	2.22	-47.01
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004765757	0	33	-1.0	-53.87	286.15	3.37	-50.50
CCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1C	REAL250004765758	0	37	-1.0	-53.92	319.22	3.73	-50.19
CCS(=O)(=O)[N-]C(=O)C1=CSC(C(F)(F)F)=C1	REAL250004765759	0	24	-1.0	-47.76	257.68	1.52	-46.24
CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2=CC=CC=C2)C1	REAL250004765760	0	37	-1.0	-49.18	309.40	4.43	-44.75
CCS(=O)(=O)[N-]C(=O)C1=CN(CCCOC)N=C1	REAL250004765761	0	34	-1.0	-52.63	307.06	-0.14	-52.77
CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004765762	0	32	-1.0	-46.20	278.49	1.50	-44.70
CCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004765763	0	26	-1.0	-51.00	253.85	0.97	-50.03
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(CN2C=CN=N2)=C1	REAL250004765764	0	33	-1.0	-57.13	303.60	1.87	-55.26
CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1C	REAL250004765765	0	34	-1.0	-53.44	298.99	3.01	-50.43
CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC(C)=C1	REAL250004765766	0	34	-1.0	-52.28	304.23	2.99	-49.29
CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004765767	0	26	-1.0	-57.66	256.37	0.90	-56.76
CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CC[C@]3(COC(=O)[C@H]13)O2	REAL250004765768	0	33	-1.0	-68.14	280.72	0.27	-67.87
CCS(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004765769	0	27	-1.0	-56.16	263.16	0.32	-55.84
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(=O)NC=C21	REAL250004765770	0	30	-1.0	-48.10	272.25	1.23	-46.87
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN2C=CN=C12	REAL250004765771	0	30	-1.0	-61.63	273.78	2.91	-58.72
CCS(=O)(=O)[N-]C(=O)COCC1=CC=C(C)C=C1	REAL250004765772	0	34	-1.0	-52.18	304.23	3.00	-49.18
CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=CC=C1F	REAL250004765773	0	27	-1.0	-54.74	262.65	2.38	-52.36
CCS(=O)(=O)[N-]C(=O)C1=C(F)N(C2=CC=CC=C2)N=C1	REAL250004765774	0	31	-1.0	-53.38	292.76	2.49	-50.89
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1C	REAL250004765775	0	31	-1.0	-52.99	269.98	1.47	-51.52
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)CC)=C1	REAL250004765776	0	30	-1.0	-66.23	271.56	0.13	-66.10
CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004765777	0	24	-1.0	-46.29	239.92	0.11	-46.18
CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004765778	0	33	-1.0	-49.96	291.16	3.36	-46.60
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2CCCC2)=C1	REAL250004765779	0	36	-1.0	-54.38	303.79	1.97	-52.41
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C=CC(=O)OC)O1	REAL250004765780	0	31	-1.0	-50.35	298.91	1.56	-48.79
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(C)(C)C)C=C1	REAL250004765781	0	40	-1.0	-50.64	334.37	4.87	-45.77
CCN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)CC	REAL250004765782	0	27	-1.0	-46.81	261.73	0.97	-45.84
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C(=O)OC)O1	REAL250004765783	0	30	-1.0	-47.62	283.19	0.76	-46.86
CCS(=O)(=O)[N-]C(=O)CN1C=C(C(=O)OC)C=N1	REAL250004765784	0	30	-1.0	-52.06	285.33	0.17	-51.89
CCS(=O)(=O)[N-]C(=O)C[C@H](C)NC(=O)OC(C)(C)C	REAL250004765785	0	40	-1.0	-52.21	334.20	0.09	-52.12
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1=CC=CO1	REAL250004765786	0	31	-1.0	-59.83	288.98	1.78	-58.05
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(N)=O)O1	REAL250004765787	0	29	-1.0	-48.98	280.83	-2.34	-51.32
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1=CC=C(C)O1	REAL250004765788	0	34	-1.0	-61.53	310.93	2.59	-58.94
CCS(=O)(=O)[N-]C(=O)C1CCC2=CC(F)=CC=C21	REAL250004765789	0	31	-1.0	-47.23	274.33	3.44	-43.79
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C)C(C)=C1	REAL250004765790	0	37	-1.0	-51.33	314.67	4.61	-46.72
CCOCCN1C=C(C(=O)[N-]S(=O)(=O)CC)C=N1	REAL250004765791	0	34	-1.0	-49.63	307.42	0.04	-49.59
CCS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)SC=C1	REAL250004765792	0	24	-1.0	-52.05	250.64	1.44	-50.61
CCS(=O)(=O)[N-]C(=O)C1CCCC1CC1=CC=CC=C1	REAL250004765793	0	40	-1.0	-53.01	331.99	5.25	-47.76
CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1Cl	REAL250004765794	0	24	-1.0	-49.12	263.63	-0.14	-49.26
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004765795	0	24	-1.0	-57.22	244.94	-0.38	-57.60
CCS(=O)(=O)[N-]C(=O)C1(C2CCCC2)CCNC1=O	REAL250004765796	0	38	-1.0	-53.32	302.76	-0.43	-53.75
CCOC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)CC)=C1	REAL250004765797	0	35	-1.0	-52.22	309.60	2.78	-49.44
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(OC)C=C1	REAL250004765798	0	32	-1.0	-51.21	287.69	1.87	-49.34
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(Cl)=C1	REAL250004765799	0	27	-1.0	-44.64	270.94	2.60	-42.04
CCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004765800	0	21	-1.0	-50.56	230.87	0.88	-49.68
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1(C)C	REAL250004765801	0	37	-1.0	-52.03	307.32	4.34	-47.69
CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CS1	REAL250004765802	0	28	-1.0	-48.03	266.88	2.36	-45.67
CCOCCOCCCC(=O)[N-]S(=O)(=O)CC	REAL250004765803	0	37	-1.0	-52.15	320.84	0.09	-52.06
CCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CC(OC)=C1	REAL250004765804	0	35	-1.0	-53.35	310.00	1.40	-51.95
CCS(=O)(=O)[N-]C(=O)CCCOCCOCCOC	REAL250004765805	0	41	-1.0	-53.82	354.46	-0.55	-54.37
CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(SC)=C1	REAL250004765806	0	28	-1.0	-49.69	272.72	1.37	-48.32
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(NC(C)=O)=C1	REAL250004765807	0	30	-1.0	-53.11	278.70	0.02	-53.09
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(CN2C=NC=N2)=C1	REAL250004765808	0	33	-1.0	-56.22	304.51	4.54	-51.68
CCS(=O)(=O)[N-]C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004765809	0	27	-1.0	-53.87	258.05	1.85	-52.02
CCS(=O)(=O)[N-]C(=O)CCC1=CC(OC)=NO1	REAL250004765810	0	30	-1.0	-44.76	277.67	-1.58	-46.34
CCS(=O)(=O)[N-]C(=O)C1=C(N2C=CC=C2)SC(C)=C1	REAL250004765811	0	32	-1.0	-54.21	300.14	4.23	-49.98
CCS(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004765812	0	30	-1.0	-49.70	275.43	1.72	-47.98
CCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004765813	0	26	-1.0	-48.84	257.90	0.93	-47.91
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(Cl)N=CC=C2O1	REAL250004765814	0	26	-1.0	-48.39	267.10	0.42	-47.97
CCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004765815	0	21	-1.0	-51.15	230.85	0.82	-50.33
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004765816	0	35	-1.0	-51.37	293.45	1.33	-50.04
CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](CC2=CC=CC=C2)O1	REAL250004765817	0	38	-1.0	-55.85	326.70	4.06	-51.79
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC	REAL250004765818	0	30	-1.0	-48.10	267.05	2.87	-45.23
CCS(=O)(=O)[N-]C(=O)C1=C(COC)SC=C1	REAL250004765819	0	28	-1.0	-53.19	267.75	0.10	-53.09
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004765820	0	31	-1.0	-56.49	279.65	3.21	-53.28
CCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CCC1	REAL250004765821	0	38	-1.0	-49.06	298.61	2.27	-46.79
CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=NN1C	REAL250004765822	0	30	-1.0	-48.01	281.75	0.16	-47.85
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)OC)O1	REAL250004765823	0	34	-1.0	-55.54	300.80	1.42	-54.12
CCS(=O)(=O)[N-]C(=O)C1=CN2CCC(C)CC2=N1	REAL250004765824	0	34	-1.0	-59.61	292.35	2.07	-57.54
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)S1	REAL250004765825	0	25	-1.0	-48.03	265.54	2.26	-45.77
CCS(=O)(=O)[N-]C(=O)C1=NN(C2CCOCC2)C=C1	REAL250004765826	0	35	-1.0	-56.83	302.23	-0.05	-56.88
CCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C	REAL250004765827	0	37	-1.0	-50.13	302.12	1.87	-48.26
CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C2=CC=CC=C2)=C1	REAL250004765828	0	34	-1.0	-51.63	306.08	3.90	-47.73
CCS(=O)(=O)[N-]C(=O)C1CNC(=O)C2=CC=CC=C21	REAL250004765829	0	32	-1.0	-53.53	284.87	-0.27	-53.80
CCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004765830	0	33	-1.0	-45.65	279.31	2.42	-43.23
CCS(=O)(=O)[N-]C(=O)CN1C=C(C)C(C(F)(F)F)=N1	REAL250004765831	0	30	-1.0	-53.67	290.17	1.09	-52.58
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C)=C1	REAL250004765832	0	34	-1.0	-51.09	297.67	4.07	-47.02
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004765833	0	24	-1.0	-50.06	243.00	0.45	-49.61
CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004765834	0	23	-1.0	-49.12	230.82	-3.10	-52.22
CCS(=O)(=O)[N-]C(=O)C=CC1=CN=C(C)S1	REAL250004765835	0	27	-1.0	-50.37	265.55	0.52	-49.85
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2CCCC2=O)=C1	REAL250004765836	0	34	-1.0	-65.11	298.59	0.77	-64.34
CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004765837	0	26	-1.0	-51.83	247.16	0.51	-51.32
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004765838	0	30	-1.0	-47.93	280.15	-2.90	-50.83
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=CN=CC=C21	REAL250004765839	0	32	-1.0	-51.85	286.15	2.41	-49.44
CCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004765840	0	29	-1.0	-58.52	262.47	-0.90	-59.42
CCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004765841	0	33	-1.0	-45.09	275.89	-0.61	-45.70
CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)NC(C2CC2)=C1	REAL250004765842	0	36	-1.0	-57.89	312.89	3.48	-54.41
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(C)(C)C)=N1	REAL250004765843	0	36	-1.0	-51.40	308.01	1.61	-49.79
CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004765844	0	29	-1.0	-65.44	262.41	-2.84	-68.28
CCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C(F)(F)F	REAL250004765845	0	31	-1.0	-48.01	275.22	2.34	-45.67
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1F	REAL250004765846	0	27	-1.0	-55.90	257.08	2.23	-53.67
CCS(=O)(=O)[N-]C(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL250004765847	0	27	-1.0	-44.18	281.81	3.05	-41.13
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(SC)S1	REAL250004765848	0	29	-1.0	-50.67	291.10	2.83	-47.84
CCS(=O)(=O)[N-]C(=O)[C@@H](CC(C)C)NC(C)=O	REAL250004765849	0	36	-1.0	-58.47	299.50	0.70	-57.77
CCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)C=CC2=N1	REAL250004765850	0	30	-1.0	-59.86	276.09	2.43	-57.43
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2CCCC2)=N1	REAL250004765851	0	34	-1.0	-51.02	295.73	-0.64	-51.66
CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004765852	0	26	-1.0	-54.83	259.05	0.92	-53.91
CCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004765853	0	27	-1.0	-60.29	251.63	1.79	-58.50
CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CCC1	REAL250004765854	0	34	-1.0	-49.06	294.88	2.53	-46.53
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(OC)C=C2S1	REAL250004765855	0	31	-1.0	-52.40	293.60	2.11	-50.29
CCS(=O)(=O)[N-]C(=O)C1(C)OC2=CC=CC=C2NC1=O	REAL250004765856	0	33	-1.0	-53.71	296.12	-0.81	-54.52
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCC(=O)N(C)C2=C1	REAL250004765857	0	33	-1.0	-50.47	293.11	0.45	-50.02
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1F	REAL250004765858	0	27	-1.0	-56.74	260.76	2.35	-54.39
CCS(=O)(=O)[N-]C(=O)C1CC1(C)Br	REAL250004765859	0	24	-1.0	-47.81	236.59	1.06	-46.75
CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CCOC2)N=N1	REAL250004765860	0	34	-1.0	-54.08	300.74	-1.38	-55.46
CCS(=O)(=O)[N-]C(=O)CCC1=NN=C(C(F)F)O1	REAL250004765861	0	28	-1.0	-47.03	274.92	-3.96	-50.99
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCCO1	REAL250004765862	0	37	-1.0	-46.85	293.57	1.25	-45.60
CCS(=O)(=O)[N-]C(=O)C(C)=CC1CCC(C)CC1	REAL250004765863	0	40	-1.0	-50.82	315.55	4.17	-46.65
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=CC=C21	REAL250004765864	0	30	-1.0	-61.31	275.69	1.30	-60.01
CCS(=O)(=O)[N-]C(=O)CN1CC(=O)N(C)C1=O	REAL250004765865	0	29	-1.0	-51.76	271.12	-1.00	-52.76
CCS(=O)(=O)[N-]C(=O)C(C)(CC1=CC=CC=C1)C(C)C	REAL250004765866	0	42	-1.0	-48.41	324.31	5.04	-43.37
CCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)OC(C)(C)C)C[C@H]1C	REAL250004765867	0	39	-1.0	-48.99	322.24	3.37	-45.62
CCS(=O)(=O)[N-]C(=O)C1CCC1C1=CC=C(F)C=C1	REAL250004765868	0	34	-1.0	-48.52	291.06	3.58	-44.94
CCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004765869	0	24	-1.0	-52.59	243.75	0.48	-52.11
CCS(=O)(=O)[N-]C(=O)CCCCCCSC	REAL250004765870	0	36	-1.0	-47.90	319.06	3.41	-44.49
CCC1=C(CC(=O)[N-]S(=O)(=O)CC)C2=CC=CC=C2O1	REAL250004765871	0	36	-1.0	-52.99	314.98	3.89	-49.10
CCS(=O)(=O)[N-]C(=O)C=CSC1=CC=CC=C1	REAL250004765872	0	29	-1.0	-51.07	283.80	3.11	-47.96
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004765873	0	28	-1.0	-49.10	266.99	2.36	-46.74
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C(F)(F)F)=C1	REAL250004765874	0	30	-1.0	-50.74	280.32	2.97	-47.77
CCOC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CC)=C1	REAL250004765875	0	37	-1.0	-49.47	321.10	3.07	-46.40
CCS(=O)(=O)[N-]C(=O)CC1=C2CCCCN2N=C1	REAL250004765876	0	34	-1.0	-52.82	292.08	1.44	-51.38
CCS(=O)(=O)[N-]C(=O)C1=C(F)C=C(OC)C=C1Cl	REAL250004765877	0	28	-1.0	-53.04	278.91	1.03	-52.01
CCS(=O)(=O)[N-]C(=O)C1(C)COC2=CC=CC=C2O1	REAL250004765878	0	33	-1.0	-53.52	290.04	1.34	-52.18
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C=CC(=O)OC)C=C1	REAL250004765879	0	34	-1.0	-52.54	312.89	3.39	-49.15
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1C	REAL250004765880	0	30	-1.0	-48.72	265.41	-0.37	-49.09
CCS(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004765881	0	32	-1.0	-55.42	283.03	2.67	-52.75
CCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCNC1=O	REAL250004765882	0	37	-1.0	-57.30	299.21	-0.99	-58.29
CCS(=O)(=O)[N-]C(=O)C=CC1=CC(C)=C(C)C=C1C	REAL250004765883	0	37	-1.0	-52.04	314.15	4.28	-47.76
CCS(=O)(=O)[N-]C(=O)C1(C)CCC(F)(F)CC1	REAL250004765884	0	33	-1.0	-44.66	274.98	2.04	-42.62
CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[C@@H]1C(F)(F)F	REAL250004765885	0	33	-1.0	-47.37	275.33	2.12	-45.25
CCS(=O)(=O)[N-]C(=O)C(C)N1C=CC(C(F)(F)F)=N1	REAL250004765886	0	30	-1.0	-40.93	287.32	0.77	-40.16
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C2NC=CC2=C1	REAL250004765887	0	32	-1.0	-55.04	289.60	2.60	-52.44
CCS(=O)(=O)[N-]C(=O)C=CC1=CC(C(=O)OC)=CO1	REAL250004765888	0	31	-1.0	-52.84	297.68	1.44	-51.40
CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CCCC2)N=C1	REAL250004765889	0	37	-1.0	-50.95	317.02	2.70	-48.25
CCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=C1	REAL250004765890	0	31	-1.0	-49.61	285.57	-0.92	-50.53
CCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC(C)=C1	REAL250004765891	0	37	-1.0	-53.28	324.45	3.69	-49.59
CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)C1(C)C	REAL250004765892	0	37	-1.0	-51.02	308.90	4.25	-46.77
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(OC)=C1C	REAL250004765893	0	34	-1.0	-53.40	291.35	2.12	-51.28
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCOC)N=C1	REAL250004765894	0	34	-1.0	-49.59	301.39	-0.48	-50.07
CCS(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004765895	0	34	-1.0	-48.70	296.07	3.93	-44.77
CCS(=O)(=O)[N-]C(=O)[C@@H]1OCCO[C@@H]1C(F)(F)F	REAL250004765896	0	29	-1.0	-47.64	259.04	-0.25	-47.89
CCS(=O)(=O)[N-]C(=O)C1C2CC3=CC(Cl)=CC=C3C21	REAL250004765897	0	32	-1.0	-48.72	291.66	4.26	-44.46
CCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(Cl)C=C21	REAL250004765898	0	28	-1.0	-47.92	270.34	3.10	-44.82
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCOCC2)C=C1	REAL250004765899	0	38	-1.0	-52.25	318.49	2.84	-49.41
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004765900	0	27	-1.0	-45.61	264.16	0.56	-45.05
CCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)NC(=O)CN2C	REAL250004765901	0	33	-1.0	-48.68	294.92	-2.04	-50.72
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C(F)F)C=C1	REAL250004765902	0	33	-1.0	-47.29	301.92	3.72	-43.57
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004765903	0	26	-1.0	-52.79	255.16	0.58	-52.21
CCOC(C(=O)[N-]S(=O)(=O)CC)C1CCOC1	REAL250004765904	0	35	-1.0	-49.67	295.57	0.54	-49.13
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC(OC)=C1	REAL250004765905	0	37	-1.0	-54.67	310.45	2.26	-52.41
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)(C)C)C=C1	REAL250004765906	0	39	-1.0	-52.44	322.49	4.49	-47.95
CCOC1COCCC1CC(=O)[N-]S(=O)(=O)CC	REAL250004765907	0	38	-1.0	-47.94	311.64	0.28	-47.66
CCS(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004765908	0	34	-1.0	-49.90	304.41	4.24	-45.66
CCS(=O)(=O)[N-]C(=O)C=CCOC1CCOCC1	REAL250004765909	0	36	-1.0	-52.06	310.22	-0.03	-52.09
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)N=C1	REAL250004765910	0	27	-1.0	-48.13	270.02	1.22	-46.91
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)OC)O1	REAL250004765911	0	31	-1.0	-48.79	299.17	1.62	-47.17
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(C#N)C=C1	REAL250004765912	0	34	-1.0	-46.77	301.73	3.34	-43.43
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN(C)N=C2)C=C1	REAL250004765913	0	34	-1.0	-56.79	305.95	2.76	-54.03
CCS(=O)(=O)[N-]C(=O)CN1N=C(C)C=C1C(F)F	REAL250004765914	0	30	-1.0	-55.91	284.32	0.75	-55.16
CCOC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC)C1	REAL250004765915	0	36	-1.0	-54.42	308.44	2.49	-51.93
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C(=O)OC)=C1	REAL250004765916	0	33	-1.0	-51.26	296.73	2.65	-48.61
CCS(=O)(=O)[N-]C(=O)CC1=CN2C=C(F)C=CC2=N1	REAL250004765917	0	30	-1.0	-57.29	280.86	2.71	-54.58
CCS(=O)(=O)[N-]C(=O)C1=NC=C(OC)C=C1F	REAL250004765918	0	27	-1.0	-55.63	255.87	-1.10	-56.73
CCS(=O)(=O)[N-]C(=O)C1=CC=CN(C(C)(C)C)C1=O	REAL250004765919	0	36	-1.0	-66.88	300.10	2.40	-64.48
CCS(=O)(=O)[N-]C(=O)CC1=CN2C(C)=CSC2=N1	REAL250004765920	0	30	-1.0	-62.00	286.21	2.41	-59.59
CCS(=O)(=O)[N-]C(=O)CN1C=NC=C1C1=CC=CC=C1	REAL250004765921	0	34	-1.0	-51.50	299.99	4.14	-47.36
CCS(=O)(=O)[N-]C(=O)C(C)CN1C=CC(C)=N1	REAL250004765922	0	33	-1.0	-47.81	292.09	1.39	-46.42
CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=NC=C2C=C1	REAL250004765923	0	32	-1.0	-49.36	289.35	2.52	-46.84
CCS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004765924	0	31	-1.0	-67.42	276.74	2.00	-65.42
CCS(=O)(=O)[N-]C(=O)CN1CCCCC(=O)C1=O	REAL250004765925	0	33	-1.0	-51.35	285.32	0.19	-51.16
CCS(=O)(=O)[N-]C(=O)C1CC2CCCCC(C1)C2=O	REAL250004765926	0	39	-1.0	-43.51	300.31	2.83	-40.68
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)CC)C1	REAL250004765927	0	35	-1.0	-50.83	301.40	1.72	-49.11
CCS(=O)(=O)[N-]C(=O)CC[C@H]1CC[C@@H](C(N)=O)O1	REAL250004765928	0	35	-1.0	-60.75	304.26	-1.98	-62.73
CCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004765929	0	24	-1.0	-49.31	242.95	-0.71	-50.02
CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=NC=N1	REAL250004765930	0	25	-1.0	-44.24	256.77	0.38	-43.86
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)CC)S1	REAL250004765931	0	30	-1.0	-51.13	281.97	2.75	-48.38
CCOCCCCCC(=O)[N-]S(=O)(=O)CC	REAL250004765932	0	36	-1.0	-49.10	308.36	1.42	-47.68
CCS(=O)(=O)[N-]C(=O)CCCOC1CCOCC1	REAL250004765933	0	38	-1.0	-50.25	318.46	0.14	-50.11
CCS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004765934	0	31	-1.0	-55.97	268.37	1.37	-54.60
CCN1C=C(C(=O)[N-]S(=O)(=O)CC)C(C2CC2)=N1	REAL250004765935	0	34	-1.0	-54.60	301.54	2.16	-52.44
CCS(=O)(=O)[N-]C(=O)C[C@@H](C)NC(=O)OC(C)(C)C	REAL250004765936	0	40	-1.0	-52.20	334.20	0.09	-52.11
CCS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC(C)(C)C	REAL250004765937	0	36	-1.0	-52.23	310.67	1.60	-50.63
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC2=CC=CC=C21	REAL250004765938	0	36	-1.0	-50.38	312.24	4.97	-45.41
CCS(=O)(=O)[N-]C(=O)C(C)CCC1=CC=C(F)C=C1	REAL250004765939	0	36	-1.0	-48.82	314.82	4.21	-44.61
CCS(=O)(=O)[N-]C(=O)CC(C)(C)C1=CC=C(F)C=C1	REAL250004765940	0	36	-1.0	-43.95	300.14	3.58	-40.37
CCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)C(F)=C1	REAL250004765941	0	31	-1.0	-49.14	284.71	1.41	-47.73
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CC=C2)=C1	REAL250004765942	0	31	-1.0	-49.13	284.33	3.55	-45.58
CCS(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004765943	0	35	-1.0	-46.91	273.69	0.94	-45.97
CCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004765944	0	26	-1.0	-46.24	247.49	2.58	-43.66
CCOC(C(=O)[N-]S(=O)(=O)CC)C1CCOCC1	REAL250004765945	0	38	-1.0	-53.35	308.84	1.21	-52.14
CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004765946	0	29	-1.0	-58.82	267.06	1.84	-56.98
CCOC(C(=O)[N-]S(=O)(=O)CC)C1CCCC1	REAL250004765947	0	37	-1.0	-50.95	305.66	3.05	-47.90
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CC(C)(C)OC2=C1	REAL250004765948	0	35	-1.0	-56.30	303.36	2.70	-53.60
CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCCC1	REAL250004765949	0	33	-1.0	-48.49	286.97	1.95	-46.54
CCS(=O)(=O)[N-]C(=O)C1=NC(C(C)(C)C)=CS1	REAL250004765950	0	32	-1.0	-54.56	292.90	1.03	-53.53
CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004765951	0	31	-1.0	-50.91	283.18	1.59	-49.32
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC#N)N=C1	REAL250004765952	0	31	-1.0	-51.64	288.58	0.96	-50.68
CCS(=O)(=O)[N-]C(=O)CC1NC(=O)C2=CC=CC=C21	REAL250004765953	0	32	-1.0	-51.16	288.01	-0.20	-51.36
CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004765954	0	27	-1.0	-54.22	251.94	-0.41	-54.63
CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C1=CC=CC=N1	REAL250004765955	0	32	-1.0	-59.71	294.49	1.28	-58.43
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC)N=C1	REAL250004765956	0	32	-1.0	-54.33	284.72	1.83	-52.50
CCS(=O)(=O)[N-]C(=O)C1=CN=C(CC2CC2)S1	REAL250004765957	0	30	-1.0	-49.18	287.12	1.57	-47.61
CCS(=O)(=O)[N-]C(=O)C1=NC=CN=C1SC	REAL250004765958	0	26	-1.0	-53.99	255.05	-1.11	-55.10
CCS(=O)(=O)[N-]C(=O)C1=C2CSCCC2=NN1C	REAL250004765959	0	32	-1.0	-49.07	286.00	1.70	-47.37
CCS(=O)(=O)[N-]C(=O)CCCC(=O)C1=CC=CC=C1	REAL250004765960	0	35	-1.0	-57.83	311.47	3.45	-54.38
CCS(=O)(=O)[N-]C(=O)CN(C(C)=O)C1=CC=CC=C1	REAL250004765961	0	34	-1.0	-49.01	294.05	1.96	-47.05
CCS(=O)(=O)[N-]C(=O)[C@]1(C2=CC=CC=C2)C[C@@H](F)C1	REAL250004765962	0	34	-1.0	-46.35	292.58	4.21	-42.14
CCS(=O)(=O)[N-]C(=O)C1=CSC(C2=NC=CN2)=N1	REAL250004765963	0	27	-1.0	-61.57	273.49	-1.16	-62.73
CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004765964	0	27	-1.0	-56.04	258.86	0.52	-55.52
CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)S1	REAL250004765965	0	30	-1.0	-49.09	278.84	2.51	-46.58
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC)=C1C1CC1	REAL250004765966	0	34	-1.0	-52.13	295.95	1.87	-50.26
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004765967	0	28	-1.0	-54.22	263.79	2.60	-51.62
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCOC2=C1	REAL250004765968	0	31	-1.0	-50.60	284.31	1.23	-49.37
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004765969	0	28	-1.0	-48.42	264.67	2.62	-45.80
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(F)C=C1F	REAL250004765970	0	33	-1.0	-51.13	290.10	2.96	-48.17
CCS(=O)(=O)[N-]C(=O)CN1C=CC(C(=O)OC)=N1	REAL250004765971	0	30	-1.0	-54.78	284.60	0.15	-54.63
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC(=O)N2)C=C1	REAL250004765972	0	35	-1.0	-56.19	309.27	0.98	-55.21
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)N=C1C	REAL250004765973	0	34	-1.0	-44.87	295.66	1.22	-43.65
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H](C1)S2(=O)=O	REAL250004765974	0	34	-1.0	-53.98	282.04	-1.38	-55.36
CCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004765975	0	27	-1.0	-53.32	251.05	1.53	-51.79
CCS(=O)(=O)[N-]C(=O)C1CCC2=NN=CN2CC1	REAL250004765976	0	33	-1.0	-53.04	279.48	2.94	-50.10
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)N=CNC2=C1	REAL250004765977	0	29	-1.0	-55.59	271.72	-0.25	-55.84
C=CCCCC(C(=O)[N-]S(=O)(=O)CC)C1=CC=CC=C1	REAL250004765978	0	40	-1.0	-49.92	342.01	5.33	-44.59
CCS(=O)(=O)[N-]C(=O)C1(C)OCCC2=CC=CC=C21	REAL250004765979	0	35	-1.0	-51.64	294.10	1.86	-49.78
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1NC(=O)CO2	REAL250004765980	0	30	-1.0	-54.79	271.75	-0.96	-55.75
CCS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)N=CO1	REAL250004765981	0	23	-1.0	-48.52	238.96	-2.92	-51.44
CCS(=O)(=O)[N-]C(=O)C1(C2=CC(C)=NO2)CC1	REAL250004765982	0	30	-1.0	-46.66	272.08	2.01	-44.65
CCS(=O)(=O)[N-]C(=O)C1CCN(C)C2=CC=CC=C21	REAL250004765983	0	36	-1.0	-51.55	294.09	2.29	-49.26
CCS(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004765984	0	33	-1.0	-51.85	279.92	-1.55	-53.40
CCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004765985	0	37	0.0	-57.50	282.98	1.94	-55.56
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCN(C)C2=C1	REAL250004765986	0	34	-1.0	-53.26	291.04	0.05	-53.21
CCS(=O)(=O)[N-]C(=O)COC1=CC(Cl)=CC=C1C	REAL250004765987	0	31	-1.0	-49.44	294.07	3.07	-46.37
CCS(=O)(=O)[N-]C(=O)C1=NC(C)=CC(C(F)(F)F)=N1	REAL250004765988	0	28	-1.0	-55.91	279.77	0.44	-55.47
CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004765989	0	24	-1.0	-56.57	244.91	1.27	-55.30
CCS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CO1	REAL250004765990	0	37	-1.0	-51.37	299.24	2.01	-49.36
CCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004765991	0	32	-1.0	-45.56	266.09	1.57	-43.99
CCS(=O)(=O)[N-]C(=O)CN1CCCCS1(=O)=O	REAL250004765992	0	32	-1.0	-63.87	285.88	-2.25	-66.12
CCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1C	REAL250004765993	0	32	-1.0	-56.42	283.99	2.34	-54.08
CCS(=O)(=O)[N-]C(=O)C1CCOC2=C(F)C=CC=C21	REAL250004765994	0	32	-1.0	-48.06	279.69	2.43	-45.63
CCS(=O)(=O)[N-]C(=O)C1CCC(S(C)(=O)=O)CC1	REAL250004765995	0	36	-1.0	-64.48	303.17	-1.26	-65.74
CCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004765996	0	29	-1.0	-60.01	271.93	0.84	-59.17
CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C(C)C	REAL250004765997	0	34	-1.0	-47.17	283.00	0.47	-46.70
CCC(CC1=CC=CC(C)=C1)C(=O)[N-]S(=O)(=O)CC	REAL250004765998	0	39	-1.0	-52.30	326.37	4.56	-47.74
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(C)(C)C)=C1	REAL250004765999	0	37	-1.0	-56.08	306.33	2.59	-53.49
CCS(=O)(=O)[N-]C(=O)C1=C(C)C=CC([N+](=O)[O-])=C1C	REAL250004766000	0	32	-1.0	-49.59	291.78	2.93	-46.66
CCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@]1(OC)OCC2	REAL250004766001	0	36	-1.0	-52.86	290.13	1.06	-51.80
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2OC1	REAL250004766002	0	33	-1.0	-51.61	293.13	2.62	-48.99
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(OC)C(OC)=C1	REAL250004766003	0	36	-1.0	-52.13	316.89	1.78	-50.35
CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](CCC(=O)OC)O1	REAL250004766004	0	37	-1.0	-55.32	322.05	1.87	-53.45
CCS(=O)(=O)[N-]C(=O)CC[C@@H]1C[C@H](C(=O)OC)CO1	REAL250004766005	0	37	-1.0	-53.25	320.63	0.82	-52.43
CCS(=O)(=O)[N-]C(=O)C=CC1=CC(OC)=CC=C1OC	REAL250004766006	0	36	-1.0	-56.62	316.07	1.21	-55.41
CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)OC(C)(C)C	REAL250004766007	0	39	-1.0	-52.96	324.88	3.01	-49.95
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=N1	REAL250004766008	0	26	-1.0	-51.04	258.55	0.92	-50.12
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=NC=CC=C12	REAL250004766009	0	32	-1.0	-50.79	286.09	2.29	-48.50
CCS(=O)(=O)[N-]C(=O)CC1=CC2=NC=CC=C2C=C1	REAL250004766010	0	32	-1.0	-54.63	289.45	2.41	-52.22
CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CC(C)(C)CC2	REAL250004766011	0	36	-1.0	-56.16	300.38	2.27	-53.89
CCS(=O)(=O)[N-]C(=O)CC1=CSC(C2CC2)=N1	REAL250004766012	0	30	-1.0	-51.95	284.83	1.22	-50.73
CCS(=O)(=O)[N-]C(=O)C1=COC(C(C)(C)C)=N1	REAL250004766013	0	32	-1.0	-52.75	286.97	-1.47	-54.22
CCS(=O)(=O)[N-]C(=O)CCC1CCC2=CC=CC=C21	REAL250004766014	0	37	-1.0	-50.07	312.04	4.59	-45.48
CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=CC=N1	REAL250004766015	0	26	-1.0	-51.10	260.85	0.55	-50.55
CCS(=O)(=O)[N-]C(=O)CCC1CC(C)(C)CO1	REAL250004766016	0	37	-1.0	-49.09	306.73	1.27	-47.82
CCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)(F)F	REAL250004766017	0	32	-1.0	-45.69	269.86	1.64	-44.05
CCS(=O)(=O)[N-]C(=O)C1CCC2=CC(OC)=CC=C2C1	REAL250004766018	0	38	-1.0	-49.02	318.03	2.99	-46.03
CCS(=O)(=O)[N-]C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004766019	0	37	-1.0	-50.59	309.25	3.43	-47.16
CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](OC(F)F)CC1	REAL250004766020	0	34	-1.0	-48.94	292.17	0.88	-48.06
CCOC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)CC	REAL250004766021	0	37	-1.0	-54.73	322.97	1.10	-53.63
CCS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)CO1	REAL250004766022	0	38	-1.0	-51.59	308.24	2.66	-48.93
CCS(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004766023	0	32	-1.0	-41.00	246.66	1.71	-39.29
CCS(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004766024	0	24	-1.0	-58.83	244.96	1.21	-57.62
CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)C1(F)F	REAL250004766025	0	31	-1.0	-48.09	286.30	3.45	-44.64
CCS(=O)(=O)[N-]C(=O)C1=NN(CC(C)C)C=C1	REAL250004766026	0	33	-1.0	-58.36	288.30	1.55	-56.81
CCS(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004766027	0	36	-1.0	-47.89	312.73	4.41	-43.48
CCS(=O)(=O)[N-]C(=O)C1=CSC(C(=O)OC)=N1	REAL250004766028	0	26	-1.0	-54.69	268.98	-0.93	-55.62
CCS(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004766029	0	33	-1.0	-47.58	286.71	-1.26	-48.84
CCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CN=C2)=NN1C	REAL250004766030	0	33	-1.0	-49.77	299.52	1.40	-48.37
CCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=NC=C2)=NN1C	REAL250004766031	0	33	-1.0	-48.04	299.71	1.42	-46.62
CCN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)CC	REAL250004766032	0	34	-1.0	-49.55	298.54	2.55	-47.00
CCS(=O)(=O)[N-]C(=O)C1=C2N=CC(C)=CN2N=C1	REAL250004766033	0	29	-1.0	-63.67	271.11	0.93	-62.74
CCS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004766034	0	35	-1.0	-55.12	292.35	2.05	-53.07
CCS(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004766035	0	35	-1.0	-48.90	286.19	1.06	-47.84
CCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004766036	0	31	-1.0	-52.13	270.33	1.50	-50.63
CCS(=O)(=O)[N-]C(=O)C1=C([N+](=O)[O-])C=CC(C)=C1C	REAL250004766037	0	32	-1.0	-64.90	288.76	3.26	-61.64
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1Br	REAL250004766038	0	24	-1.0	-52.07	249.24	-0.39	-52.46
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004766039	0	31	-1.0	-47.45	277.19	2.38	-45.07
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)N=C(C)NC2=C1	REAL250004766040	0	32	-1.0	-53.98	293.28	-0.30	-54.28
CCSC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC	REAL250004766041	0	34	-1.0	-52.52	307.28	3.81	-48.71
CCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)NCCC2	REAL250004766042	0	32	-1.0	-67.99	283.79	-0.73	-68.72
CCS(=O)(=O)[N-]C(=O)CC1=C(C)N=C(C)S1	REAL250004766043	0	29	-1.0	-48.90	274.59	0.55	-48.35
CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004766044	0	30	-1.0	-51.90	275.58	0.63	-51.27
CCN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC	REAL250004766045	0	28	-1.0	-50.65	268.02	2.81	-47.84
CCS(=O)(=O)[N-]C(=O)C1CCC2=NNC=C2C1C	REAL250004766046	0	34	-1.0	-49.34	284.49	0.61	-48.73
CCS(=O)(=O)[N-]C(=O)C1(OC)CCSC1	REAL250004766047	0	29	-1.0	-44.31	256.82	-0.37	-44.68
CCS(=O)(=O)[N-]C(=O)C1(OC)CCS(=O)(=O)C1	REAL250004766048	0	31	-1.0	-51.99	275.34	-4.12	-56.11
CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004766049	0	26	-1.0	-50.85	249.53	0.44	-50.41
CCS(=O)(=O)[N-]C(=O)CONC(=O)OC(C)(C)C	REAL250004766050	0	35	-1.0	-55.13	307.27	-0.57	-55.70
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC	REAL250004766051	0	33	-1.0	-58.04	286.99	1.77	-56.27
CCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C)(C3)C1)C2	REAL250004766052	0	41	-1.0	-52.84	310.69	3.76	-49.08
CCS(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004766053	0	37	-1.0	-50.97	296.31	3.67	-47.30
CCS(=O)(=O)[N-]C(=O)[C@@H](C)N1CC2=CC=CC=C2C1=O	REAL250004766054	0	35	-1.0	-65.79	307.28	3.01	-62.78
CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=C(OC)N2N=C1	REAL250004766055	0	31	-1.0	-59.76	282.17	-0.13	-59.89
CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C(=O)OC)O1	REAL250004766056	0	30	-1.0	-47.62	283.18	0.83	-46.79
CCS(=O)(=O)[N-]C(=O)C1=NNC2=C1CC(C)CC2	REAL250004766057	0	34	-1.0	-58.71	289.12	0.75	-57.96
CCS(=O)(=O)[N-]C(=O)C1=C2CC(C)CCC2=NN1	REAL250004766057	1	34	-1.0	-49.14	289.07	0.74	-48.40
CCC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)CC)C(C)=N1	REAL250004766058	0	37	-1.0	-49.04	316.51	1.60	-47.44
CCS(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004766059	0	26	-1.0	-54.97	255.19	1.30	-53.67
CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004766060	0	34	-1.0	-49.53	296.68	4.17	-45.36
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)=O)=C1	REAL250004766061	0	28	-1.0	-55.88	262.38	0.07	-55.81
CCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(C2CC2)C=C1	REAL250004766062	0	40	-1.0	-49.31	340.46	5.74	-43.57
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCOC2)NC1=O	REAL250004766063	0	32	-1.0	-62.86	282.55	-1.30	-64.16
CCS(=O)(=O)[N-]C(=O)C1=NC(OC)=CC(OC)=N1	REAL250004766064	0	30	-1.0	-50.96	282.08	-4.27	-55.23
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(OC)C=C2N=C1	REAL250004766065	0	33	-1.0	-50.92	296.70	1.15	-49.77
CCS(=O)(=O)[N-]C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004766066	0	30	-1.0	-61.36	274.64	-0.18	-61.54
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C(C)=C1	REAL250004766067	0	32	-1.0	-53.20	283.44	2.58	-50.62
CCN1N=C(C(=O)[N-]S(=O)(=O)CC)C=C1C1CC1	REAL250004766068	0	34	-1.0	-59.70	301.92	1.97	-57.73
CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C(=O)OC	REAL250004766069	0	36	-1.0	-57.04	294.32	2.50	-54.54
CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004766070	0	29	-1.0	-56.93	270.10	1.85	-55.08
CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C#N)C=C1C	REAL250004766071	0	34	-1.0	-46.07	303.19	3.45	-42.62
CCS(=O)(=O)[N-]C(=O)C1=C2NN=C(C)C2=CC=C1	REAL250004766072	0	30	-1.0	-56.73	272.35	0.83	-55.90
CCS(=O)(=O)[N-]C(=O)C1CCOC2(CCCC2)C1	REAL250004766073	0	38	-1.0	-49.47	300.44	1.64	-47.83
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C(C)=C1	REAL250004766074	0	31	-1.0	-46.26	285.01	2.85	-43.41
CCS(=O)(=O)[N-]C(=O)C1CN(S(C)(=O)=O)C1	REAL250004766075	0	29	-1.0	-48.51	274.55	-3.66	-52.17
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(OC)N=C1	REAL250004766076	0	33	-1.0	-46.67	296.79	-0.46	-47.13
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(=O)NC)=C1	REAL250004766077	0	33	-1.0	-68.88	297.19	-1.02	-69.90
CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)NC1=O	REAL250004766078	0	33	-1.0	-63.92	290.90	0.10	-63.82
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CCCC1	REAL250004766079	0	37	-1.0	-54.70	313.03	2.29	-52.41
CCS(=O)(=O)[N-]C(=O)CCC(=O)C1CCC(C)CC1	REAL250004766080	0	41	-1.0	-46.78	328.92	3.58	-43.20
CCS(=O)(=O)[N-]C(=O)C(C)SC1=CC=C(F)C=C1	REAL250004766081	0	31	-1.0	-46.15	291.79	3.04	-43.11
CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004766082	0	24	-1.0	-56.92	244.95	1.32	-55.60
CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1CC1=CC=CC=C1	REAL250004766083	0	37	-1.0	-48.23	321.95	5.06	-43.17
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CN=N2)O1	REAL250004766084	0	30	-1.0	-58.59	286.52	-0.02	-58.61
CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=N2)N=C1	REAL250004766085	0	30	-1.0	-55.09	283.42	1.89	-53.20
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(Cl)=C1	REAL250004766086	0	30	-1.0	-47.53	283.81	3.15	-44.38
CCS(=O)(=O)[N-]C(=O)CCCN1N=C(C)C=C1C	REAL250004766087	0	36	-1.0	-53.34	314.78	1.91	-51.43
CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004766088	0	28	-1.0	-66.63	261.05	0.33	-66.30
CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC(Cl)=CC=C21	REAL250004766089	0	29	-1.0	-46.76	278.78	2.27	-44.49
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCNC(=O)C2=C1	REAL250004766090	0	33	-1.0	-59.43	294.26	-1.30	-60.73
CCS(=O)(=O)[N-]C(=O)CC(C)CC1=CC=CC(OC)=C1	REAL250004766091	0	40	-1.0	-50.72	333.40	3.30	-47.42
CCS(=O)(=O)[N-]C(=O)C1CCOC(C(C)C)C1	REAL250004766092	0	37	-1.0	-48.96	300.54	1.31	-47.65
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004766093	0	32	-1.0	-53.52	274.11	1.49	-52.03
CCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004766094	0	30	-1.0	-55.06	261.04	1.70	-53.36
CCS(=O)(=O)[N-]C(=O)C1(OC)CS(=O)(=O)C1	REAL250004766095	0	28	-1.0	-48.97	260.47	-4.39	-53.36
CCS(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004766096	0	35	-1.0	-54.52	297.19	2.37	-52.15
CCS(=O)(=O)[N-]C(=O)C1CS(=O)(=O)CC(=O)N1	REAL250004766097	0	28	-1.0	-49.31	266.91	-5.96	-55.27
CCS(=O)(=O)[N-]C(=O)C1=NC=C(Br)C=N1	REAL250004766098	0	22	-1.0	-51.57	238.80	-0.65	-52.22
CCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004766099	0	28	-1.0	-47.75	262.81	2.46	-45.29
CCS(=O)(=O)[N-]C(=O)C1(CCC2=CC=CC=C2)CC1	REAL250004766100	0	37	-1.0	-52.88	322.42	4.85	-48.03
CCS(=O)(=O)[N-]C(=O)C1(C)CCOC2=CC=CC=C21	REAL250004766101	0	35	-1.0	-50.21	290.26	2.74	-47.47
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCCO1	REAL250004766102	0	35	-1.0	-52.70	298.45	2.19	-50.51
CCS(=O)(=O)[N-]C(=O)CC1CC(=O)NC2=CC=CC=C21	REAL250004766103	0	35	-1.0	-52.81	302.11	0.99	-51.82
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(Br)O1	REAL250004766104	0	24	-1.0	-47.84	250.89	0.73	-47.11
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(F)=C1OC	REAL250004766105	0	27	-1.0	-48.75	256.83	0.05	-48.70
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=N1	REAL250004766106	0	26	-1.0	-51.85	260.17	0.66	-51.19
CCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(=O)NC)C=C1	REAL250004766107	0	33	-1.0	-59.95	297.10	-1.02	-60.97
CCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1C	REAL250004766108	0	30	-1.0	-51.23	282.99	0.87	-50.36
CCS(=O)(=O)[N-]C(=O)C1=CC=CN(CC(C)C)C1=O	REAL250004766109	0	36	-1.0	-68.22	308.71	2.73	-65.49
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1(C)CC1	REAL250004766110	0	34	-1.0	-51.16	289.62	3.96	-47.20
CCC(C)(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004766111	0	39	-1.0	-49.65	303.30	3.98	-45.67
CCS(=O)(=O)[N-]C(=O)C1(C#N)CCSCC1	REAL250004766112	0	29	-1.0	-42.19	264.00	1.09	-41.10
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC(C)(C)C	REAL250004766113	0	39	-1.0	-49.91	309.77	4.17	-45.74
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C3OCOC3=C2)CC1	REAL250004766114	0	34	-1.0	-51.40	295.53	2.53	-48.87
CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004766115	0	33	-1.0	-51.00	275.60	1.02	-49.98
CCS(=O)(=O)[N-]C(=O)C1(C)CCC2(CC1)OCCO2	REAL250004766116	0	39	-1.0	-52.02	309.34	0.79	-51.23
CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(C(=O)OC)=C1	REAL250004766117	0	30	-1.0	-49.94	287.14	2.19	-47.75
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCCC2)N=C1N	REAL250004766118	0	37	-1.0	-44.72	312.11	1.01	-43.71
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004766119	0	31	-1.0	-45.01	278.20	0.19	-44.82
CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C#N)C=C1C	REAL250004766120	0	31	-1.0	-47.92	287.21	2.68	-45.24
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=CC(F)=C2O1	REAL250004766121	0	30	-1.0	-53.69	282.84	2.45	-51.24
CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)O1	REAL250004766122	0	28	-1.0	-52.21	263.88	0.64	-51.57
CCS(=O)(=O)[N-]C(=O)C1=C2C=CC(C)=C(C)N2N=C1	REAL250004766123	0	33	-1.0	-58.82	291.87	2.26	-56.56
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004766124	0	31	-1.0	-48.96	279.79	1.06	-47.90
CCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=C2)=CC=N1	REAL250004766125	0	33	-1.0	-57.49	296.42	3.00	-54.49
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004766126	0	27	-1.0	-58.16	253.85	2.80	-55.36
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C2=CC=CN=C12	REAL250004766127	0	32	-1.0	-65.79	282.76	2.78	-63.01
CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004766128	0	27	-1.0	-51.16	257.49	1.83	-49.33
C=CC1(CC(=O)[N-]S(=O)(=O)CC)CCCCC1	REAL250004766129	0	37	-1.0	-46.47	284.74	2.73	-43.74
CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(Cl)C=C1	REAL250004766130	0	27	-1.0	-51.27	267.82	2.28	-48.99
CCS(=O)(=O)[N-]C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004766131	0	27	-1.0	-55.04	259.28	2.49	-52.55
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=CC=C2O1	REAL250004766132	0	30	-1.0	-53.42	276.42	2.39	-51.03
CCS(=O)(=O)[N-]C(=O)CC1=NN(C(C)C)C=C1	REAL250004766133	0	33	-1.0	-57.73	290.60	1.20	-56.53
CCS(=O)(=O)[N-]C(=O)C1=C2C(OC)=CC=CN2N=C1	REAL250004766134	0	31	-1.0	-61.37	278.97	1.58	-59.79
CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004766135	0	31	-1.0	-51.19	275.68	1.13	-50.06
CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004766136	0	26	-1.0	-53.42	250.29	-0.06	-53.48
CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004766137	0	31	-1.0	-49.50	270.45	1.94	-47.56
CCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N=CS1	REAL250004766138	0	27	-1.0	-50.11	263.07	0.34	-49.77
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)C=C1	REAL250004766139	0	28	-1.0	-48.23	274.99	3.07	-45.16
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004766140	0	29	-1.0	-61.02	260.90	2.16	-58.86
CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)(C)C)=C1	REAL250004766141	0	36	-1.0	-51.39	311.02	2.91	-48.48
CCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004766142	0	27	-1.0	-47.09	259.57	0.85	-46.24
CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC(C2CC2)=C1	REAL250004766143	0	35	-1.0	-53.75	311.77	4.10	-49.65
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004766144	0	33	-1.0	-50.05	282.37	3.10	-46.95
CCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004766145	0	26	-1.0	-44.44	248.04	-2.29	-46.73
CCS(=O)(=O)[N-]C(=O)COC1=C(C)OC=CC1=O	REAL250004766146	0	30	-1.0	-63.01	280.39	1.17	-61.84
CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004766147	0	25	-1.0	-48.21	250.22	0.25	-47.96
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004766148	0	24	-1.0	-45.54	249.55	0.59	-44.95
CCC1=CC(C(=O)[N-]S(=O)(=O)CC)=CC(Cl)=N1	REAL250004766149	0	29	-1.0	-44.94	280.27	1.52	-43.42
CCC1=NOC(COCC(=O)[N-]S(=O)(=O)CC)=N1	REAL250004766150	0	32	-1.0	-54.07	295.88	-1.47	-55.54
CCS(=O)(=O)[N-]C(=O)CC1CCC(C(F)(F)F)O1	REAL250004766151	0	31	-1.0	-53.37	283.92	1.17	-52.20
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C=C1F	REAL250004766152	0	28	-1.0	-54.56	269.66	1.10	-53.46
CCS(=O)(=O)[N-]C(=O)C1=C(C)C=CC2=CC(C)=CC=C21	REAL250004766153	0	36	-1.0	-59.54	313.52	4.59	-54.95
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2=CC=CO2)=C1	REAL250004766154	0	30	-1.0	-53.47	282.89	1.45	-52.02
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)(F)F)=N1	REAL250004766155	0	25	-1.0	-45.35	257.14	-1.24	-46.59
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2=CC=CC=N2)=N1	REAL250004766156	0	31	-1.0	-58.37	292.15	0.76	-57.61
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC(=O)N(C)C2=C1	REAL250004766157	0	35	-1.0	-55.32	302.64	2.35	-52.97
CCS(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004766158	0	28	-1.0	-51.51	278.16	-1.47	-52.98
CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004766159	0	26	-1.0	-57.47	247.03	-0.14	-57.61
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC)=CC(=O)N1	REAL250004766160	0	33	-1.0	-54.87	295.31	0.44	-54.43
CCS(=O)(=O)[N-]C(=O)C1=CNC(=O)C(C(F)(F)F)=C1	REAL250004766161	0	27	-1.0	-43.83	267.54	-0.58	-44.41
CCSC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)CC)=C1	REAL250004766162	0	31	-1.0	-63.73	290.26	0.55	-63.18
CCS(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004766163	0	35	-1.0	-50.72	275.15	0.95	-49.77
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(F)(F)F)=N1	REAL250004766164	0	29	-1.0	-56.21	281.51	1.44	-54.77
CCOC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC)=N1	REAL250004766165	0	33	-1.0	-55.22	295.84	-0.05	-55.27
CCS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004766166	0	37	0.0	-67.41	303.87	1.78	-65.63
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)NC1=O	REAL250004766167	0	33	-1.0	-63.00	289.34	0.71	-62.29
CCS(=O)(=O)[N-]C(=O)[C@@H](C)NC(=O)CN1C=NN=N1	REAL250004766168	0	32	-1.0	-55.55	296.68	-2.05	-57.60
CCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004766169	0	23	-1.0	-41.00	243.56	0.11	-40.89
CCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004766170	0	31	-1.0	-60.39	271.55	1.47	-58.92
CCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)N=C2NC=C1	REAL250004766171	0	29	-1.0	-73.62	268.16	0.31	-73.31
CCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)NC2=NC=C1	REAL250004766171	1	29	-1.0	-62.38	268.32	0.31	-62.07
CCS(=O)(=O)[N-]C(=O)CN1N=C(C)C2=CC=CN=C21	REAL250004766172	0	32	-1.0	-61.89	293.89	1.44	-60.45
CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004766173	0	31	-1.0	-49.02	276.75	1.71	-47.31
CCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)CN1C=NN=N1	REAL250004766174	0	32	-1.0	-53.83	296.67	-2.05	-55.88
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(N(C)C)C=C1	REAL250004766175	0	39	-1.0	-51.98	327.75	3.81	-48.17
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CC)C(=O)N1	REAL250004766176	0	33	-1.0	-64.22	288.89	0.56	-63.66
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)S1	REAL250004766177	0	31	-1.0	-51.24	292.07	3.53	-47.71
CCS(=O)(=O)[N-]C(=O)CC1=CC(OC)=CC(OC)=C1	REAL250004766178	0	35	-1.0	-52.42	307.35	0.65	-51.77
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=CC=CC=C2)=N1	REAL250004766179	0	33	-1.0	-57.96	298.64	3.20	-54.76
CCS(=O)(=O)[N-]C(=O)CCCCCCCCC1CC1	REAL250004766180	0	45	-1.0	-47.42	370.44	6.08	-41.34
CCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)OC2	REAL250004766181	0	35	-1.0	-48.84	283.01	0.75	-48.09
CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=NS1	REAL250004766182	0	28	-1.0	-42.88	266.36	-0.15	-43.03
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=NN2C)NC1=O	REAL250004766183	0	30	-1.0	-56.51	278.64	-1.52	-58.03
CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=C(OC)C=C1	REAL250004766184	0	31	-1.0	-54.72	289.59	2.13	-52.59
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004766185	0	34	-1.0	-54.04	292.43	3.94	-50.10
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCC(C)C2)C=C1	REAL250004766186	0	39	-1.0	-52.23	320.64	2.45	-49.78
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC(F)=CC(F)=C1	REAL250004766187	0	30	-1.0	-45.37	278.08	2.69	-42.68
CCS(=O)(=O)[N-]C(=O)C1=NOC=C1C1=CC=CC=C1	REAL250004766188	0	30	-1.0	-56.66	280.75	2.31	-54.35
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004766189	0	37	-1.0	-49.01	301.29	3.22	-45.79
CCS(=O)(=O)[N-]C(=O)C(OC)C1=CC(F)=CC(F)=C1	REAL250004766190	0	31	-1.0	-47.34	293.50	2.22	-45.12
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004766191	0	39	-1.0	-49.79	305.32	3.08	-46.71
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)C=N1	REAL250004766192	0	33	-1.0	-54.18	296.15	2.97	-51.21
CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CCCO2)N=N1	REAL250004766193	0	34	-1.0	-55.75	303.75	-1.23	-56.98
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1OC	REAL250004766194	0	31	-1.0	-53.09	283.09	-1.96	-55.05
CCS(=O)(=O)[N-]C(=O)C1C2CCC(C2)C1(C)C	REAL250004766195	0	37	-1.0	-50.65	283.15	2.70	-47.95
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004766196	0	31	-1.0	-56.82	282.89	-1.19	-58.01
CCC(=O)NC1=CN=CC(C(=O)[N-]S(=O)(=O)CC)=C1	REAL250004766197	0	33	-1.0	-62.53	297.45	-0.62	-63.15
CCOC(=O)C1CC12CC(C(=O)[N-]S(=O)(=O)CC)C2	REAL250004766198	0	37	-1.0	-49.43	322.43	3.27	-46.16
CCS(=O)(=O)[N-]C(=O)CC(C(F)F)N1C=CC=N1	REAL250004766199	0	30	-1.0	-51.79	274.49	0.95	-50.84
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004766200	0	25	-1.0	-49.99	251.31	1.91	-48.08
CCS(=O)(=O)[N-]C(=O)C1=NN2CC(C)NC(=O)C2=C1	REAL250004766201	0	32	-1.0	-62.21	288.64	-2.55	-64.76
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004766202	0	27	-1.0	-54.91	258.07	-3.48	-58.39
CCS(=O)(=O)[N-]C(=O)CC(C(F)F)N1C=CN=C1	REAL250004766203	0	30	-1.0	-40.55	275.14	1.95	-38.60
CCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004766204	0	27	-1.0	-63.98	256.73	-3.66	-67.64
CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=CN=C12	REAL250004766205	0	29	-1.0	-57.81	270.65	2.32	-55.49
CCS(=O)(=O)[N-]C(=O)C1=NN(CC(F)(F)F)C=C1	REAL250004766206	0	27	-1.0	-60.20	269.10	0.47	-59.73
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004766207	0	29	-1.0	-58.48	268.03	1.83	-56.65
CCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004766208	0	30	-1.0	-46.00	271.27	2.08	-43.92
CCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004766209	0	27	-1.0	-49.32	261.18	-0.67	-49.99
CCS(=O)(=O)[N-]C(=O)CC1COCC(C)(C)O1	REAL250004766210	0	35	-1.0	-52.56	290.76	0.27	-52.29
CCS(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004766211	0	29	-1.0	-45.72	270.96	1.77	-43.95
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004766212	0	28	-1.0	-49.45	260.58	-0.31	-49.76
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C2=CC=NC=C12	REAL250004766213	0	33	-1.0	-54.36	290.81	1.25	-53.11
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL250004766214	0	35	-1.0	-56.09	301.06	2.16	-53.93
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=NC=N2)=N1	REAL250004766215	0	29	-1.0	-50.28	277.31	3.20	-47.08
CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)(C)C	REAL250004766216	0	33	-1.0	-47.34	274.42	2.40	-44.94
CCS(=O)(=O)[N-]C(=O)CC1CCCC2=C1N=C(C)O2	REAL250004766217	0	36	-1.0	-58.77	302.38	0.83	-57.94
CCCCCC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC)=C1	REAL250004766218	0	42	-1.0	-48.87	355.73	5.81	-43.06
CCOC(=O)[C@]1(C(C)C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC	REAL250004766219	0	39	-1.0	-55.21	333.52	3.66	-51.55
CCCCC1=NC=C(C(=O)[N-]S(=O)(=O)CC)S1	REAL250004766220	0	32	-1.0	-49.07	298.51	1.57	-47.50
CCS(=O)(=O)[N-]C(=O)C1(COC)CCCCO1	REAL250004766221	0	35	-1.0	-51.31	288.74	-0.48	-51.79
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C(F)(F)F	REAL250004766222	0	30	-1.0	-56.00	275.72	2.68	-53.32
CCS(=O)(=O)[N-]C(=O)[C@]12CCO[C@@H]1CCCCC2	REAL250004766223	0	38	-1.0	-48.44	274.41	1.40	-47.04
CCS(=O)(=O)[N-]C(=O)C1C2CC1(C1=CC=NC=C1)CC2	REAL250004766224	0	37	-1.0	-51.58	304.48	2.89	-48.69
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(F)C=C1F	REAL250004766225	0	31	-1.0	-52.37	288.19	3.50	-48.87
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1Cl	REAL250004766226	0	27	-1.0	-47.60	265.73	-1.43	-49.03
CCC1=NC2=C(C(=O)[N-]S(=O)(=O)CC)C=CNC2=N1	REAL250004766227	0	32	-1.0	-73.68	288.78	1.19	-72.49
CCC1=NC2=C(C(=O)[N-]S(=O)(=O)CC)C=CN=C2N1	REAL250004766227	1	32	-1.0	-62.72	289.74	0.96	-61.76
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC2=C1CCCC2	REAL250004766228	0	36	-1.0	-50.41	299.97	2.67	-47.74
CCS(=O)(=O)[N-]C(=O)[C@@H]1CS(=O)(=O)CC(=O)N1	REAL250004766229	0	28	-1.0	-49.33	266.90	-5.95	-55.28
CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CN(C)N=C1	REAL250004766230	0	35	-1.0	-49.23	305.17	-0.03	-49.26
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1SC	REAL250004766231	0	31	-1.0	-52.13	285.81	2.96	-49.17
CCS(=O)(=O)[N-]C(=O)C1CC12C(=O)NC1=CC=CC=C12	REAL250004766232	0	33	-1.0	-61.57	293.90	2.32	-59.25
CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC(C(C)C)=C1	REAL250004766233	0	39	-1.0	-52.54	332.35	3.77	-48.77
CCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1=CC=CC=C1	REAL250004766234	0	32	-1.0	-51.96	291.84	0.94	-51.02
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2=CC=CC=N2)N=C1	REAL250004766235	0	31	-1.0	-51.13	291.17	0.88	-50.25
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1C	REAL250004766236	0	34	-1.0	-49.29	294.61	1.84	-47.45
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004766237	0	27	-1.0	-55.58	259.01	-0.23	-55.81
CCS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC([N+](=O)[O-])=C1	REAL250004766238	0	33	-1.0	-55.01	304.47	4.08	-50.93
CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C(F)F)=C1	REAL250004766239	0	27	-1.0	-49.57	265.13	2.42	-47.15
CCS(=O)(=O)[N-]C(=O)C1=CN=C(CC(C)C)S1	REAL250004766240	0	32	-1.0	-49.38	295.16	1.48	-47.90
CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC(C)(C)C	REAL250004766241	0	39	-1.0	-55.80	319.57	2.97	-52.83
CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC(=O)C2=C1	REAL250004766242	0	32	-1.0	-56.38	286.20	1.24	-55.14
CCS(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004766243	0	26	-1.0	-52.51	252.78	0.57	-51.94
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C(F)=C1	REAL250004766244	0	27	-1.0	-52.61	265.33	2.42	-50.19
CCS(=O)(=O)[N-]C(=O)C1=CN=C(CC(C)(C)C)S1	REAL250004766245	0	35	-1.0	-49.85	310.50	1.82	-48.03
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004766246	0	33	-1.0	-51.30	281.72	3.55	-47.75
CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=CC=C1C	REAL250004766247	0	33	-1.0	-52.70	296.73	2.73	-49.97
CCS(=O)(=O)[N-]C(=O)C12CCC(OC)(CC1)CC2	REAL250004766248	0	38	-1.0	-48.33	296.59	1.12	-47.21
CCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1C(C)=O	REAL250004766249	0	29	-1.0	-59.47	266.96	0.44	-59.03
CCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=NC2=C1	REAL250004766250	0	26	-1.0	-54.15	256.99	0.84	-53.31
CCS(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004766251	0	30	-1.0	-55.24	276.15	1.82	-53.42
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1Cl	REAL250004766252	0	28	-1.0	-52.76	272.52	2.98	-49.78
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004766253	0	28	-1.0	-49.75	264.68	2.62	-47.13
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(SC)C=C1	REAL250004766254	0	34	-1.0	-47.30	309.96	3.87	-43.43
CCS(=O)(=O)[N-]C(=O)CN1C(C)=NC=C1[N+](=O)[O-]	REAL250004766255	0	29	-1.0	-50.29	275.81	2.34	-47.95
CCS(=O)(=O)[N-]C(=O)C1=CC=C(P(C)(C)=O)C=C1	REAL250004766256	0	33	-1.0	-57.34	305.96	1.04	-56.30
CCS(=O)(=O)[N-]C(=O)C1=CC=C(S(C)(=O)=O)N=C1	REAL250004766257	0	29	-1.0	-54.25	282.69	-2.93	-57.18
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1OC	REAL250004766258	0	29	-1.0	-51.39	274.06	2.25	-49.14
CCS(=O)(=O)[N-]C(=O)C1=NN2CCCCC(=O)C2=C1	REAL250004766259	0	33	-1.0	-59.13	292.71	0.57	-58.56
CCS(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004766260	0	37	-1.0	-50.51	297.01	2.39	-48.12
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCCC2	REAL250004766261	0	37	-1.0	-55.12	297.25	4.16	-50.96
CCS(=O)(=O)[N-]C(=O)C1(OC)CCCCCC1	REAL250004766262	0	37	-1.0	-48.89	285.13	1.28	-47.61
CCS(=O)(=O)[N-]C(=O)C(C)(NC(C)=O)C(C)C	REAL250004766263	0	36	-1.0	-46.12	290.95	-0.28	-46.40
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004766264	0	34	-1.0	-54.26	286.95	3.90	-50.36
CCS(=O)(=O)[N-]C(=O)CC1=NN(CC(F)(F)F)C=C1	REAL250004766265	0	30	-1.0	-58.55	289.78	1.17	-57.38
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N1C=CC=C1	REAL250004766266	0	32	-1.0	-54.67	285.54	4.50	-50.17
CCS(=O)(=O)[N-]C(=O)C1=CC=NC=C1N1CCOCC1	REAL250004766267	0	36	-1.0	-49.82	306.67	-0.34	-50.16
CCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)C1=CC=CC=C1	REAL250004766268	0	36	-1.0	-51.63	304.23	3.67	-47.96
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004766269	0	34	-1.0	-51.94	292.41	3.95	-47.99
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)C)S1	REAL250004766270	0	33	-1.0	-51.49	298.67	3.23	-48.26
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C2OCCCC2=C1	REAL250004766271	0	38	-1.0	-48.58	323.45	3.48	-45.10
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C1=CC=CC=C1	REAL250004766272	0	34	-1.0	-52.55	303.63	3.76	-48.79
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004766273	0	32	-1.0	-50.95	286.42	2.43	-48.52
CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004766274	0	27	-1.0	-47.89	252.72	-0.37	-48.26
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC(=O)C2)C=C1	REAL250004766275	0	33	-1.0	-54.37	294.42	3.15	-51.22
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1OC	REAL250004766276	0	28	-1.0	-52.15	271.17	2.43	-49.72
CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC(C(C)C)=C1	REAL250004766277	0	40	-1.0	-56.93	333.97	2.94	-53.99
CCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=C2CCCCN12	REAL250004766278	0	33	-1.0	-50.63	293.48	3.26	-47.37
CCS(=O)(=O)[N-]C(=O)CC1=C(Cl)C=NN1C	REAL250004766279	0	27	-1.0	-47.53	265.11	0.05	-47.48
CCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004766280	0	30	-1.0	-56.90	267.87	0.22	-56.68
CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)C1CC1	REAL250004766281	0	37	-1.0	-48.43	309.68	5.29	-43.14
CCS(=O)(=O)[N-]C(=O)CN1N=CC=C1C1=CC=CC=C1	REAL250004766282	0	34	-1.0	-56.28	301.08	2.50	-53.78
CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](N2C=CC=C2)CC1	REAL250004766283	0	38	-1.0	-53.59	304.57	3.80	-49.79
CCS(=O)(=O)[N-]C(=O)C1=CSC(C2=CC=CN=C2)=N1	REAL250004766284	0	29	-1.0	-56.55	286.74	0.31	-56.24
CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2F)OC=N1	REAL250004766285	0	30	-1.0	-55.76	285.63	-0.33	-56.09
CCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC(C)=CN=C21	REAL250004766286	0	32	-1.0	-59.78	293.35	1.48	-58.30
CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004766287	0	27	-1.0	-66.15	252.49	2.57	-63.58
CCS(=O)(=O)[N-]C(=O)C1=NN2C=CC=C(C)C2=C1	REAL250004766288	0	30	-1.0	-60.91	276.52	1.65	-59.26
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC(=O)C2=C1	REAL250004766289	0	32	-1.0	-64.99	285.54	-0.08	-65.07
CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004766290	0	29	-1.0	-47.39	270.11	-0.50	-47.89
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC2=CC=NC=C21	REAL250004766291	0	32	-1.0	-56.36	283.77	2.51	-53.85
CCS(=O)(=O)[N-]C(=O)CCOCCOC(C)(C)C	REAL250004766292	0	40	-1.0	-47.88	333.64	0.47	-47.41
CCS(=O)(=O)[N-]C(=O)CCC1=CNC(C(=O)OC)=C1	REAL250004766293	0	34	-1.0	-52.12	311.40	1.26	-50.86
CCOCCOCCC(=O)[N-]S(=O)(=O)CC	REAL250004766294	0	34	-1.0	-47.71	299.34	-0.68	-48.39
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC(=O)NC2=C1	REAL250004766295	0	32	-1.0	-55.42	285.80	0.63	-54.79
CCS(=O)(=O)[N-]C(=O)CC1=CN=C2C(C)=CC=CN12	REAL250004766296	0	33	-1.0	-55.08	296.30	3.02	-52.06
CCS(=O)(=O)[N-]C(=O)COC1(C)CCOCC1	REAL250004766297	0	35	-1.0	-51.62	288.10	-0.04	-51.66
CCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C1=CC=CC=C1	REAL250004766298	0	34	-1.0	-57.72	312.11	3.80	-53.92
CCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)(C)C	REAL250004766299	0	36	-1.0	-45.37	292.66	0.08	-45.29
CCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C1CCCC1	REAL250004766300	0	36	-1.0	-49.16	312.71	2.82	-46.34
CCS(=O)(=O)[N-]C(=O)C1(C2=CN(C)N=C2)CCCO1	REAL250004766301	0	35	-1.0	-53.31	302.55	-0.15	-53.46
CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OC(=O)NC2=C1	REAL250004766302	0	30	-1.0	-46.65	280.14	-0.45	-47.10
C=CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004766303	0	37	-1.0	-52.66	324.66	5.02	-47.64
CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)CC1	REAL250004766304	0	34	-1.0	-46.43	293.88	3.06	-43.37
CCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004766305	0	28	-1.0	-44.19	260.60	1.89	-42.30
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1Cl	REAL250004766306	0	24	-1.0	-51.49	260.88	-0.03	-51.52
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=C(C)N=C2S1	REAL250004766307	0	32	-1.0	-53.09	300.17	2.10	-50.99
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004766308	0	31	-1.0	-53.41	269.75	3.46	-49.95
CCC1=C(C(=O)[N-]S(=O)(=O)CC)C2=CC=CC=C2N=C1	REAL250004766309	0	35	-1.0	-54.47	306.48	2.98	-51.49
CCS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCCO1	REAL250004766310	0	36	-1.0	-49.34	297.35	0.02	-49.32
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1F	REAL250004766311	0	28	-1.0	-50.16	270.18	2.66	-47.50
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(C)=C1	REAL250004766312	0	31	-1.0	-52.29	275.42	1.52	-50.77
CCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004766313	0	28	-1.0	-48.24	257.07	1.90	-46.34
CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(OC(F)F)=C1	REAL250004766314	0	28	-1.0	-48.04	271.61	1.11	-46.93
CCS(=O)(=O)[N-]C(=O)C1C2CC1(C1=CC=CN=C1)CC2	REAL250004766315	0	37	-1.0	-51.74	309.39	2.99	-48.75
CCS(=O)(=O)[N-]C(=O)CC1(COC)CCCC1	REAL250004766316	0	37	-1.0	-48.54	297.85	1.28	-47.26
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C(=O)OC2(C)C	REAL250004766317	0	34	-1.0	-58.05	306.22	3.16	-54.89
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCCCO1	REAL250004766318	0	38	-1.0	-51.11	310.61	2.90	-48.21
C#CCC1(C(=O)[N-]S(=O)(=O)CC)CCCCO1	REAL250004766319	0	33	-1.0	-49.85	280.69	1.32	-48.53
CCS(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004766320	0	27	-1.0	-63.54	260.15	-2.00	-65.54
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(=O)OC)=C1C	REAL250004766321	0	32	-1.0	-47.96	286.36	0.82	-47.14
CCS(=O)(=O)[N-]C(=O)C1CCC(NC(C)=O)CC1	REAL250004766322	0	37	-1.0	-55.28	310.43	-0.06	-55.34
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)N(C)C)N=C1	REAL250004766323	0	33	-1.0	-47.62	294.63	0.59	-47.03
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(OC(F)F)=C1	REAL250004766324	0	31	-1.0	-58.93	285.25	1.77	-57.16
CCC1=C(C(=O)[N-]S(=O)(=O)CC)SC2=CC=CC=C21	REAL250004766325	0	33	-1.0	-52.92	299.82	4.12	-48.80
CCS(=O)(=O)[N-]C(=O)[C@H](C)CC1CCCCC1	REAL250004766326	0	39	-1.0	-48.39	307.37	3.53	-44.86
CCS(=O)(=O)[N-]C(=O)CC1=CC=C2C(=C1)C=NN2C	REAL250004766327	0	33	-1.0	-50.43	297.70	2.02	-48.41
CCS(=O)(=O)[N-]C(=O)COCC1=NOC(C)=C1	REAL250004766328	0	30	-1.0	-50.74	279.01	0.49	-50.25
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2N=C1	REAL250004766329	0	32	-1.0	-51.28	287.36	2.67	-48.61
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC)C(C)=N1	REAL250004766330	0	33	-1.0	-52.05	291.52	1.35	-50.70
CCCN1N=CC(C(=O)[N-]S(=O)(=O)CC)=C1C	REAL250004766331	0	33	-1.0	-50.99	290.05	1.26	-49.73
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(OC)C=C1C	REAL250004766332	0	35	-1.0	-51.32	305.20	2.39	-48.93
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)C=C1C	REAL250004766333	0	33	-1.0	-47.96	296.70	2.74	-45.22
CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](NC(C)=O)CC1	REAL250004766334	0	37	-1.0	-48.97	305.99	0.35	-48.62
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004766335	0	38	-1.0	-48.80	312.78	4.05	-44.75
CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NC2=CC=NN21	REAL250004766336	0	33	-1.0	-51.87	299.42	2.85	-49.02
CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=C1	REAL250004766337	0	26	-1.0	-51.28	255.73	0.92	-50.36
CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)N(C)CC2=C1	REAL250004766338	0	34	-1.0	-50.81	300.29	0.64	-50.17
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004766339	0	31	-1.0	-51.90	273.67	3.35	-48.55
CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004766340	0	37	-1.0	-51.14	284.00	2.58	-48.56
CCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CCOCC1	REAL250004766341	0	34	-1.0	-44.65	277.45	0.84	-43.81
CCS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004766342	0	35	-1.0	-53.65	284.73	2.16	-51.49
CCS(=O)(=O)[N-]C(=O)[C@]12CC(=O)N[C@H]1CCCC2	REAL250004766343	0	35	-1.0	-51.42	287.46	-0.98	-52.40
CCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CCCO1	REAL250004766344	0	39	-1.0	-54.85	312.69	1.20	-53.65
CCS(=O)(=O)[N-]C(=O)C1=C(S(C)(=O)=O)SC=C1	REAL250004766345	0	27	-1.0	-56.25	271.37	-1.32	-57.57
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004766346	0	33	-1.0	-49.14	286.77	2.20	-46.94
CCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)N=C2S1	REAL250004766347	0	27	-1.0	-46.45	266.80	1.84	-44.61
CCC(C(=O)[N-]S(=O)(=O)CC)C1=CC=CC(Cl)=C1	REAL250004766348	0	33	-1.0	-45.32	298.27	4.38	-40.94
CCS(=O)(=O)[N-]C(=O)C1CC2=CC(C)=CC=C2S1	REAL250004766349	0	32	-1.0	-50.23	293.42	3.55	-46.68
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C2CCC2)C=C1	REAL250004766350	0	37	-1.0	-48.59	314.10	4.63	-43.96
CCS(=O)(=O)[N-]C(=O)C=C1C2CC3CC(C2)CC1C3	REAL250004766351	0	39	-1.0	-52.73	300.16	3.85	-48.88
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2=CC=CC=C2)=N1	REAL250004766352	0	32	-1.0	-52.77	296.31	2.64	-50.13
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)C=C1C	REAL250004766353	0	33	-1.0	-48.80	286.93	2.35	-46.45
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)NC2=C1	REAL250004766354	0	31	-1.0	-55.60	280.27	-1.47	-57.07
CCS(=O)(=O)[N-]C(=O)C1C2CC1(C1=CC=CC=N1)CC2	REAL250004766355	0	37	-1.0	-59.38	312.19	3.18	-56.20
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004766356	0	30	-1.0	-49.51	271.30	1.65	-47.86
CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(C)C=C1	REAL250004766357	0	36	-1.0	-47.38	304.60	3.93	-43.45
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(OC)C=C2N1C	REAL250004766358	0	35	-1.0	-51.57	305.92	2.74	-48.83
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)(F)F)=C1	REAL250004766359	0	27	-1.0	-50.45	265.56	-0.12	-50.57
CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2(F)F)N=C1	REAL250004766360	0	28	-1.0	-52.40	270.38	0.77	-51.63
CCS(=O)(=O)[N-]C(=O)C(C1=CC(C)=CC=C1C)C(C)C	REAL250004766361	0	42	-1.0	-50.30	338.45	5.60	-44.70
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CC	REAL250004766362	0	32	-1.0	-55.20	271.71	1.57	-53.63
CCS(=O)(=O)[N-]C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004766363	0	29	-1.0	-48.12	263.86	-0.46	-48.58
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCOC2)S1	REAL250004766364	0	31	-1.0	-48.65	289.95	-0.65	-49.30
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004766365	0	31	-1.0	-57.83	281.11	1.17	-56.66
CCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)NCC2	REAL250004766366	0	29	-1.0	-71.40	265.26	-0.75	-72.15
CCS(=O)(=O)[N-]C(=O)COCCC1=CC=CS1	REAL250004766367	0	31	-1.0	-49.91	294.54	2.20	-47.71
CCS(=O)(=O)[N-]C(=O)C(OC)C1CCCOC1	REAL250004766368	0	35	-1.0	-50.54	290.28	0.51	-50.03
CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@]1(C1=CC=CC=C1)CC2	REAL250004766369	0	38	-1.0	-50.39	314.29	4.79	-45.60
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004766370	0	31	-1.0	-58.34	279.60	3.22	-55.12
CCS(=O)(=O)[N-]C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004766371	0	27	-1.0	-55.25	257.83	1.85	-53.40
CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](NC(C)=O)CC1	REAL250004766372	0	37	-1.0	-55.19	310.14	-0.06	-55.25
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C)C=C1	REAL250004766373	0	34	-1.0	-50.70	297.67	4.08	-46.62
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C)C(C)=NN=C2C=C1	REAL250004766374	0	34	-1.0	-49.06	298.15	1.81	-47.25
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)C(C)C2=C1	REAL250004766375	0	35	-1.0	-51.67	299.37	2.57	-49.10
CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC(OC)=CC=C12	REAL250004766376	0	35	-1.0	-52.57	309.68	1.39	-51.18
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC)=C(C)O1	REAL250004766377	0	33	-1.0	-50.78	291.60	2.51	-48.27
CCS(=O)(=O)[N-]C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004766378	0	30	-1.0	-58.02	272.31	0.92	-57.10
CCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004766379	0	30	-1.0	-54.63	268.92	-1.24	-55.87
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(F)F)O1	REAL250004766380	0	28	-1.0	-48.50	275.96	1.85	-46.65
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)N=C1	REAL250004766381	0	29	-1.0	-45.74	281.45	1.49	-44.25
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004766382	0	35	-1.0	-49.90	297.44	1.96	-47.94
CCS(=O)(=O)[N-]C(=O)C1CCCC12CCOCC2	REAL250004766383	0	38	-1.0	-51.58	294.53	1.20	-50.38
CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004766384	0	28	-1.0	-53.38	262.29	-0.04	-53.42
CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC(=O)C2)N=N1	REAL250004766385	0	32	-1.0	-56.90	297.55	-0.33	-57.23
CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=NN1C	REAL250004766386	0	33	-1.0	-49.05	284.27	1.60	-47.45
CCS(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004766387	0	24	-1.0	-45.93	241.30	1.23	-44.70
CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CN=C2C=C1	REAL250004766388	0	32	-1.0	-51.08	289.47	2.41	-48.67
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004766389	0	26	-1.0	-46.50	253.62	-5.46	-51.96
CCS(=O)(=O)[N-]C(=O)C1=CC(C2CCC2)=NN1C	REAL250004766390	0	34	-1.0	-48.83	292.25	2.14	-46.69
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C(=O)OC)C2	REAL250004766391	0	37	-1.0	-50.41	318.70	2.86	-47.55
CCS(=O)(=O)[N-]C(=O)CCN1CC2=CC=CC=C2C1=O	REAL250004766392	0	35	-1.0	-56.06	313.20	2.22	-53.84
CCS(=O)(=O)[N-]C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004766393	0	31	-1.0	-48.98	281.62	3.41	-45.57
CCS(=O)(=O)[N-]C(=O)CC1=CN=C2C(C)CCCN12	REAL250004766394	0	37	-1.0	-53.97	312.22	2.60	-51.37
CCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)C=C(C)N2C=C1	REAL250004766395	0	33	-1.0	-72.02	296.65	3.28	-68.74
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1	REAL250004766396	0	30	-1.0	-46.35	271.67	2.62	-43.73
CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)SC(Cl)=N1	REAL250004766397	0	29	-1.0	-50.62	286.56	0.90	-49.72
CCS(=O)(=O)[N-]C(=O)CSCCC(F)(F)F	REAL250004766398	0	27	-1.0	-46.50	272.49	1.57	-44.93
CCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004766399	0	30	-1.0	-52.54	263.49	1.63	-50.91
CCS(=O)(=O)[N-]C(=O)[C@@H](C)N(C)C(=O)OC(C)(C)C	REAL250004766400	0	40	-1.0	-49.67	327.66	1.33	-48.34
CCS(=O)(=O)[N-]C(=O)C(C)(C)OCC(F)(F)F	REAL250004766401	0	30	-1.0	-52.47	276.21	0.87	-51.60
CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(F)(F)F	REAL250004766402	0	30	-1.0	-47.49	269.06	1.86	-45.63
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)CC)N=C1	REAL250004766403	0	33	-1.0	-53.58	293.22	0.62	-52.96
CCS(=O)(=O)[N-]C(=O)C1=C(C)C=NC2=CC=CC=C21	REAL250004766404	0	32	-1.0	-54.82	286.90	2.05	-52.77
CCS(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004766405	0	32	-1.0	-52.82	276.53	-1.43	-54.25
CCS(=O)(=O)[N-]C(=O)C1=C(C)C=CC2=CC=CN=C21	REAL250004766406	0	32	-1.0	-67.21	287.80	2.24	-64.97
CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004766407	0	37	-1.0	-51.14	284.00	2.58	-48.56
CCS(=O)(=O)[N-]C(=O)C1CCCC1S(C)(=O)=O	REAL250004766408	0	33	-1.0	-66.11	282.09	-0.26	-66.37
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=NN(C)C=C1	REAL250004766409	0	33	-1.0	-53.13	288.00	0.85	-52.28
CCC1=NN(C)C(CC)=C1C(=O)[N-]S(=O)(=O)CC	REAL250004766410	0	36	-1.0	-55.12	314.99	1.59	-53.53
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004766411	0	27	-1.0	-48.37	259.57	0.73	-47.64
CCS(=O)(=O)[N-]C(=O)[C@@H]1CSC(C2=CC=CC=C2)=N1	REAL250004766412	0	32	-1.0	-53.42	299.97	1.30	-52.12
CCS(=O)(=O)[N-]C(=O)C1=CC(NC(C)=O)=CN=C1C	REAL250004766413	0	33	-1.0	-58.68	293.21	-0.84	-59.52
CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004766414	0	26	-1.0	-48.59	248.00	1.86	-46.73
CCS(=O)(=O)[N-]C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004766415	0	28	-1.0	-47.66	263.72	0.19	-47.47
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2(F)COC2)C=C1	REAL250004766416	0	32	-1.0	-51.45	288.29	1.31	-50.14
CCS(=O)(=O)[N-]C(=O)C1CCOC2(CCOCC2)C1	REAL250004766417	0	39	-1.0	-49.31	307.29	-0.06	-49.37
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(SC=C2)S1	REAL250004766418	0	24	-1.0	-50.47	254.55	1.87	-48.60
CCS(=O)(=O)[N-]C(=O)COCC1=CC=C(C#N)C=C1	REAL250004766419	0	32	-1.0	-51.11	303.68	2.72	-48.39
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1Cl	REAL250004766420	0	27	-1.0	-52.37	259.90	2.60	-49.77
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C2=CC=CC=C21	REAL250004766421	0	34	-1.0	-61.94	300.35	3.46	-58.48
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=C(OC)C=C2O1	REAL250004766422	0	34	-1.0	-51.85	305.80	1.68	-50.17
CCC(CC(=O)[N-]S(=O)(=O)CC)CC1=CC=CC=C1	REAL250004766423	0	39	-1.0	-49.06	322.58	4.63	-44.43
CCS(=O)(=O)[N-]C(=O)C1=COC2=C1NC(=O)CCC2	REAL250004766424	0	32	-1.0	-54.95	285.33	-0.98	-55.93
CCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004766425	0	24	-1.0	-53.17	242.52	1.09	-52.08
CCS(=O)(=O)[N-]C(=O)CCC1=CN=C(C)S1	REAL250004766426	0	29	-1.0	-47.24	276.45	0.79	-46.45
CCS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2C1	REAL250004766427	0	34	-1.0	-49.74	290.53	3.60	-46.14
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C(Cl)=C1	REAL250004766428	0	30	-1.0	-43.71	287.86	3.12	-40.59
CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=C(C)C=CC=C21	REAL250004766429	0	32	-1.0	-57.52	280.60	2.28	-55.24
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(F)C=C2NC1=O	REAL250004766430	0	30	-1.0	-56.56	282.09	0.92	-55.64
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004766431	0	33	-1.0	-48.96	284.84	1.89	-47.07
CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=C(F)C=C21	REAL250004766432	0	29	-1.0	-57.92	269.04	1.97	-55.95
CCS(=O)(=O)[N-]C(=O)C1=C2NC=C(C#N)C2=CC=C1	REAL250004766433	0	29	-1.0	-47.76	276.25	2.11	-45.65
CCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004766434	0	30	-1.0	-52.05	262.52	1.58	-50.47
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004766435	0	28	-1.0	-43.32	253.26	1.78	-41.54
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004766436	0	31	-1.0	-53.75	271.91	2.05	-51.70
CCS(=O)(=O)[N-]C(=O)C=CC1=CC2=CC=CN=C2C=C1	REAL250004766437	0	33	-1.0	-52.44	299.42	2.92	-49.52
CCS(=O)(=O)[N-]C(=O)CCN1CSCCSC1	REAL250004766438	0	34	-1.0	-47.82	302.30	0.13	-47.69
CCC1CC(C(=O)[N-]S(=O)(=O)CC)CCC1=O	REAL250004766439	0	35	-1.0	-47.35	290.01	2.10	-45.25
CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=C1F	REAL250004766440	0	27	-1.0	-60.17	261.37	1.64	-58.53
CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CC(=O)NC2=C1	REAL250004766441	0	29	-1.0	-48.46	272.49	-1.34	-49.80
CCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCOCC2	REAL250004766442	0	33	-1.0	-45.50	286.85	0.65	-44.85
CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CC=CN=C1	REAL250004766443	0	34	-1.0	-48.48	296.36	0.47	-48.01
CCS(=O)(=O)[N-]C(=O)C1=C(OC)C=CC2=CC=CN=C21	REAL250004766444	0	33	-1.0	-74.29	297.45	1.08	-73.21
CCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC2(CCC2)C1	REAL250004766445	0	34	-1.0	-46.18	294.39	3.21	-42.97
CCS(=O)(=O)[N-]C(=O)CC1(COC)CCOCC1	REAL250004766446	0	38	-1.0	-45.96	299.67	-0.72	-46.68
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004766447	0	30	-1.0	-56.97	267.34	1.43	-55.54
CCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1(C)C	REAL250004766448	0	34	-1.0	-44.69	277.39	-1.47	-46.16
CCS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004766449	0	31	-1.0	-55.07	270.44	2.03	-53.04
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=C1Cl)OCO2	REAL250004766450	0	27	-1.0	-47.51	264.50	0.59	-46.92
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004766451	0	30	-1.0	-56.29	271.61	1.58	-54.71
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCC2)C=C1C	REAL250004766452	0	36	-1.0	-48.63	303.04	2.83	-45.80
CCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC(OC)=C2C1	REAL250004766453	0	36	-1.0	-51.30	307.57	1.24	-50.06
CCS(=O)(=O)[N-]C(=O)C1=NN2CCNC(=O)C2=C1	REAL250004766454	0	29	-1.0	-61.84	268.98	-3.29	-65.13
CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1C	REAL250004766455	0	31	-1.0	-52.31	277.85	0.53	-51.78
CCS(=O)(=O)[N-]C(=O)C(CC(C)C)NC(C)=O	REAL250004766456	0	36	-1.0	-58.59	299.78	0.65	-57.94
CCS(=O)(=O)[N-]C(=O)C1CCC2C(CC1)C2(F)F	REAL250004766457	0	34	-1.0	-51.65	278.55	2.81	-48.84
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CC)CC=CC1	REAL250004766458	0	34	-1.0	-49.00	297.64	2.42	-46.58
CCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=C(C)O1	REAL250004766459	0	32	-1.0	-49.55	288.31	-1.02	-50.57
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004766460	0	29	-1.0	-47.00	266.67	-1.14	-48.14
CCS(=O)(=O)[N-]C(=O)C1=NN(CCC(F)(F)F)C=C1	REAL250004766461	0	30	-1.0	-56.10	290.76	1.11	-54.99
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CSC=C2)N=C1	REAL250004766462	0	30	-1.0	-50.02	288.43	2.25	-47.77
CCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H](C2CC2)O1	REAL250004766463	0	38	-1.0	-53.81	313.13	3.37	-50.44
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CCC2)C=C1	REAL250004766464	0	37	-1.0	-52.43	317.08	4.98	-47.45
CCS(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004766465	0	28	-1.0	-54.01	261.95	-3.20	-57.21
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004766466	0	29	-1.0	-46.00	271.01	1.01	-44.99
CCS(=O)(=O)[N-]C(=O)C1CC(C)(C)OC(C)(C)C1	REAL250004766467	0	40	-1.0	-48.29	316.43	1.85	-46.44
CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=C(C2CC2)O1	REAL250004766468	0	30	-1.0	-53.24	286.10	-0.77	-54.01
CCS(=O)(=O)[N-]C(=O)C12OC3C4COCC3C1C42	REAL250004766469	0	32	-1.0	-55.49	271.97	-0.92	-56.41
CCS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCOCC1	REAL250004766470	0	39	-1.0	-47.75	300.04	1.92	-45.83
CCS(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004766471	0	26	-1.0	-51.21	254.99	0.98	-50.23
CCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC12CCOC2	REAL250004766472	0	36	-1.0	-48.20	290.79	-2.81	-51.01
CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(C)C=C12	REAL250004766473	0	30	-1.0	-56.72	275.48	2.36	-54.36
CCS(=O)(=O)[N-]C(=O)C1=CC=C2SCCCC2=C1	REAL250004766474	0	32	-1.0	-51.70	288.56	3.65	-48.05
CCS(=O)(=O)[N-]C(=O)C1=CC=C2SCCCCC2=C1	REAL250004766475	0	35	-1.0	-50.84	305.57	4.26	-46.58
CCS(=O)(=O)[N-]C(=O)C1=COC2=CC(C)=CC=C12	REAL250004766476	0	30	-1.0	-55.29	275.45	2.36	-52.93
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CCC(=O)OC)C=C1	REAL250004766477	0	36	-1.0	-54.51	324.31	3.71	-50.80
CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(CC=C(C)C)=C1	REAL250004766478	0	37	-1.0	-47.80	325.41	4.87	-42.93
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2=CC=CN=C2)=N1	REAL250004766479	0	31	-1.0	-53.04	291.29	0.83	-52.21
CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2N=C1	REAL250004766480	0	32	-1.0	-51.24	289.52	2.40	-48.84
CCS(=O)(=O)[N-]C(=O)CN1N=NC(C(C)(C)C)=N1	REAL250004766481	0	34	-1.0	-51.27	302.40	-0.31	-51.58
CCS(=O)(=O)[N-]C(=O)C1=NN(C2CC2(F)F)C=C1	REAL250004766482	0	28	-1.0	-61.67	272.66	0.84	-60.83
CCS(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004766483	0	27	-1.0	-46.51	258.67	2.14	-44.37
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CC	REAL250004766484	0	29	-1.0	-43.96	272.59	-2.34	-46.30
CCS(=O)(=O)[N-]C(=O)C1=COC2=CC(F)=CC(F)=C12	REAL250004766485	0	27	-1.0	-53.40	263.89	1.80	-51.60
CCS(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004766486	0	29	-1.0	-54.42	274.98	-0.58	-55.00
CCS(=O)(=O)[N-]C(=O)C1=CN2N=CC(C#N)=C2N=C1	REAL250004766487	0	27	-1.0	-43.19	269.56	0.83	-42.36
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(S1)N(C)N=C2	REAL250004766488	0	27	-1.0	-50.53	266.75	0.49	-50.04
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCOCC2)N=C1	REAL250004766489	0	36	-1.0	-45.83	311.59	0.15	-45.68
CCS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004766490	0	35	-1.0	-46.36	256.11	3.71	-42.65
CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=NC=CN1C	REAL250004766491	0	35	-1.0	-48.89	302.35	0.34	-48.55
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(OC)C(F)=C1	REAL250004766492	0	34	-1.0	-47.17	300.97	1.92	-45.25
CCS(=O)(=O)[N-]C(=O)C(OC)C1CC(F)(F)C1	REAL250004766493	0	31	-1.0	-47.90	282.37	1.38	-46.52
CCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004766494	0	32	-1.0	-49.90	275.87	-0.44	-50.34
CCS(=O)(=O)[N-]C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004766495	0	39	-1.0	-49.83	302.00	2.82	-47.01
CCS(=O)(=O)[N-]C(=O)C1=COC(C2=CC=C(F)C=C2)=N1	REAL250004766496	0	30	-1.0	-50.51	290.81	-0.20	-50.71
CCS(=O)(=O)[N-]C(=O)COCC1=NC(C2CC2)=NO1	REAL250004766497	0	33	-1.0	-54.76	305.78	-0.56	-55.32
CCS(=O)(=O)[N-]C(=O)CC1=CC=C2C(=C1)CCN2C	REAL250004766498	0	36	-1.0	-49.47	309.12	1.88	-47.59
CCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C(C)=C1	REAL250004766499	0	33	-1.0	-52.96	292.90	1.04	-51.92
CCS(=O)(=O)[N-]C(=O)CN1C=NC(Br)=C1	REAL250004766500	0	24	-1.0	-46.66	250.90	1.61	-45.05
CCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004766501	0	33	-1.0	-55.12	274.54	1.61	-53.51
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004766502	0	29	-1.0	-50.35	268.21	-1.05	-51.40
CCC1=C(C(=O)[N-]S(=O)(=O)CC)C=NN1CC	REAL250004766503	0	33	-1.0	-52.33	290.03	1.20	-51.13
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1F	REAL250004766504	0	28	-1.0	-47.33	274.63	2.46	-44.87
CCS(=O)(=O)[N-]C(=O)CC(C1=CC=CC=C1)C(F)F	REAL250004766505	0	33	-1.0	-44.23	292.15	3.38	-40.85
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004766506	0	32	-1.0	-53.09	279.69	1.53	-51.56
CCOCC1=NC(C(=O)[N-]S(=O)(=O)CC)=CS1	REAL250004766507	0	30	-1.0	-55.43	289.13	-1.00	-56.43
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2CCOC2)N=N1	REAL250004766508	0	34	-1.0	-54.79	297.44	-1.59	-56.38
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C(F)=C1	REAL250004766509	0	29	-1.0	-54.72	271.74	1.95	-52.77
CCS(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004766510	0	29	-1.0	-42.49	258.40	-0.92	-43.41
CCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004766511	0	29	-1.0	-50.48	270.11	-0.05	-50.53
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C(Cl)=C1	REAL250004766512	0	28	-1.0	-53.40	272.94	-1.25	-54.65
CCS(=O)(=O)[N-]C(=O)C=CC1=NC2=CC=CC=C2N=C1	REAL250004766513	0	32	-1.0	-52.69	297.06	1.27	-51.42
CCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CC)=N1	REAL250004766514	0	27	-1.0	-57.26	266.27	0.48	-56.78
CCS(=O)(=O)[N-]C(=O)C=CC1=CC(OC)=NS1	REAL250004766515	0	28	-1.0	-46.02	278.14	-1.41	-47.43
CCC(C(=O)[N-]S(=O)(=O)CC)C1CCOCC1	REAL250004766516	0	37	-1.0	-49.37	289.29	0.91	-48.46
CCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004766517	0	34	-1.0	-48.63	287.80	-0.97	-49.60
CCS(=O)(=O)[N-]C(=O)C1=COC2=C(F)C=C(F)C=C12	REAL250004766518	0	27	-1.0	-48.84	266.90	1.82	-47.02
CCC1=CC=CC2=CC=C(C(=O)[N-]S(=O)(=O)CC)N=C21	REAL250004766519	0	35	-1.0	-57.46	309.79	3.29	-54.17
CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004766520	0	30	-1.0	-48.27	270.01	1.44	-46.83
CCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004766521	0	33	-1.0	-46.96	280.21	2.47	-44.49
CCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1C(F)(F)F	REAL250004766522	0	33	-1.0	-47.30	286.72	2.21	-45.09
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCCC2=C1	REAL250004766523	0	32	-1.0	-52.39	285.52	-0.08	-52.47
CCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C(C)C)C1	REAL250004766524	0	37	-1.0	-44.40	301.82	1.13	-43.27
CCOC(=O)C1=NC(C(=O)[N-]S(=O)(=O)CC)=CS1	REAL250004766525	0	29	-1.0	-54.45	290.85	0.00	-54.45
CCS(=O)(=O)[N-]C(=O)C[C@H](C)C1=CC=C2OCOC2=C1	REAL250004766526	0	36	-1.0	-47.91	309.21	1.90	-46.01
CCS(=O)(=O)[N-]C(=O)CC1CCCC2(CCC2)O1	REAL250004766527	0	38	-1.0	-54.47	308.24	2.80	-51.67
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004766528	0	29	-1.0	-63.15	268.17	-1.05	-64.20
CCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC12CCC2	REAL250004766529	0	35	-1.0	-51.04	287.17	-0.75	-51.79
CCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(OC)[C@H]2C1	REAL250004766530	0	35	-1.0	-49.22	289.89	1.04	-48.18
CCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)OC2=CC=C1	REAL250004766531	0	30	-1.0	-57.47	272.99	2.58	-54.89
CCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004766532	0	31	-1.0	-50.75	268.02	3.35	-47.40
CCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2(C)C	REAL250004766533	0	40	-1.0	-49.22	302.88	3.32	-45.90
CCS(=O)(=O)[N-]C(=O)CN1C=C(C2CCOC2)C=N1	REAL250004766534	0	35	-1.0	-52.76	305.53	0.17	-52.59
CCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004766535	0	37	-1.0	-49.15	294.35	3.24	-45.91
CCC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)CC)=C1	REAL250004766536	0	35	-1.0	-61.21	303.79	3.58	-57.63
CCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004766537	0	27	-1.0	-53.54	258.61	2.74	-50.80
CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=CS1	REAL250004766538	0	24	-1.0	-48.11	257.01	1.41	-46.70
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC2CC2)=C1	REAL250004766539	0	35	-1.0	-55.19	308.97	3.26	-51.93
CCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)C=C1Cl	REAL250004766540	0	28	-1.0	-50.29	278.53	2.93	-47.36
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(F)F)=C1	REAL250004766541	0	30	-1.0	-52.76	279.15	2.98	-49.78
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004766542	0	27	-1.0	-53.31	262.86	2.83	-50.48
CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1=CC=NN1C	REAL250004766543	0	34	-1.0	-56.95	311.71	0.32	-56.63
CCS(=O)(=O)[N-]C(=O)C1CCC2=NC(C)=NC=C2C1	REAL250004766544	0	35	-1.0	-46.53	300.13	1.66	-44.87
CCS(=O)(=O)[N-]C(=O)CC1=C(C)OC=C1C(F)(F)F	REAL250004766545	0	30	-1.0	-50.09	289.05	1.81	-48.28
CCC1=NC=C2CC(C(=O)[N-]S(=O)(=O)CC)CCC2=N1	REAL250004766546	0	38	-1.0	-46.45	321.62	2.26	-44.19
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(OC)=C1	REAL250004766547	0	30	-1.0	-48.78	274.93	-1.21	-49.99
CCS(=O)(=O)[N-]C(=O)CC(C)(C)CCOC	REAL250004766548	0	36	-1.0	-45.18	289.42	0.41	-44.77
CCS(=O)(=O)[N-]C(=O)[C@@H]1OCCC[C@@H]1C1=CC=CC=C1	REAL250004766549	0	38	-1.0	-47.74	303.63	3.96	-43.78
CCS(=O)(=O)[N-]C(=O)[C@@H]1OCCC[C@H]1C1=CC=CC=C1	REAL250004766550	0	38	-1.0	-53.44	316.18	4.05	-49.39
CCS(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004766551	0	32	-1.0	-44.66	265.27	1.42	-43.24
CCS(=O)(=O)[N-]C(=O)C1C2CC1(C1=NN(C)C=C1)CC2	REAL250004766552	0	38	-1.0	-56.99	319.86	2.57	-54.42
CCS(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004766553	0	24	-1.0	-44.52	244.12	1.10	-43.42
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC(C)=CC(F)=C1	REAL250004766554	0	33	-1.0	-50.34	293.09	3.29	-47.05
CCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004766555	0	31	-1.0	-53.85	268.68	0.93	-52.92
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C(F)F	REAL250004766556	0	31	-1.0	-59.44	289.84	2.81	-56.63
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL250004766557	0	31	-1.0	-57.95	285.81	3.66	-54.29
CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004766558	0	30	-1.0	-51.62	266.49	1.54	-50.08
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1C	REAL250004766559	0	32	-1.0	-45.32	284.69	1.71	-43.61
CCS(=O)(=O)[N-]C(=O)CCC1=NN=C(C)N1C	REAL250004766560	0	32	-1.0	-52.32	285.15	1.68	-50.64
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CC)C(C)=N1	REAL250004766561	0	31	-1.0	-44.77	275.66	0.62	-44.15
CCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004766562	0	35	-1.0	-50.79	279.21	0.69	-50.10
CCS(=O)(=O)[N-]C(=O)C1CC2CC1C1C2C1(F)F	REAL250004766563	0	32	-1.0	-47.34	269.04	2.49	-44.85
CCS(=O)(=O)[N-]C(=O)C1CCC2(CC1)COCCO2	REAL250004766564	0	39	-1.0	-48.14	304.32	0.32	-47.82
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C([N+](=O)[O-])S1	REAL250004766565	0	27	-1.0	-46.80	278.37	2.47	-44.33
CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@]1(C1=CC=CS1)CC2	REAL250004766566	0	35	-1.0	-52.18	306.80	4.01	-48.17
CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004766567	0	31	-1.0	-50.35	267.03	2.34	-48.01
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCNC2=O)O1	REAL250004766568	0	32	-1.0	-57.36	285.92	-1.32	-58.68
CCC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC)=C1Cl	REAL250004766569	0	30	-1.0	-47.41	283.22	1.43	-45.98
CCS(=O)(=O)[N-]C(=O)C1CC(=O)NC2=NC=CC=C21	REAL250004766570	0	31	-1.0	-53.58	279.87	-0.57	-54.15
CCC1=C(C(=O)[N-]S(=O)(=O)CC)C(C(F)(F)F)=CO1	REAL250004766571	0	30	-1.0	-54.14	292.68	1.97	-52.17
CCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004766572	0	35	-1.0	-48.87	289.53	1.72	-47.15
CCS(=O)(=O)[N-]C(=O)C1=C2COC(C)(C)C2=NN1	REAL250004766573	0	32	-1.0	-46.50	284.54	-1.64	-48.14
CCS(=O)(=O)[N-]C(=O)C1=CC(C2CCOCC2)=NN1	REAL250004766574	0	35	-1.0	-47.40	301.68	-0.88	-48.28
CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCCC2)N=C1	REAL250004766575	0	34	-1.0	-51.04	293.18	1.80	-49.24
CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CC(F)(F)CC2	REAL250004766576	0	30	-1.0	-54.95	276.30	1.44	-53.51
CCS(=O)(=O)[N-]C(=O)CCN1C=CC2=CC=CN=C21	REAL250004766577	0	33	-1.0	-51.94	297.47	3.21	-48.73
CCCC1=NC(C(=O)[N-]S(=O)(=O)CC)=CS1	REAL250004766578	0	29	-1.0	-54.09	276.60	0.52	-53.57
CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1C	REAL250004766579	0	27	-1.0	-47.23	261.74	0.70	-46.53
CCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004766580	0	23	-1.0	-40.57	233.65	-0.34	-40.91
CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C(=O)OC)=C1	REAL250004766581	0	30	-1.0	-50.32	289.92	1.83	-48.49
CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004766582	0	31	-1.0	-49.85	270.67	3.11	-46.74
CCS(=O)(=O)[N-]C(=O)C1=NC=CC(OC)=C1F	REAL250004766583	0	27	-1.0	-60.40	255.97	-1.05	-61.45
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004766584	0	29	-1.0	-55.59	261.80	1.31	-54.28
CCS(=O)(=O)[N-]C(=O)C1=CC(COC)=CN=C1OC	REAL250004766585	0	34	-1.0	-56.41	306.08	-1.04	-57.45
CCS(=O)(=O)[N-]C(=O)CCN1C=CC2=CC(C)=CC=C21	REAL250004766586	0	37	-1.0	-46.71	323.93	4.70	-42.01
CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=C(OC)C=C1	REAL250004766587	0	35	-1.0	-49.09	307.72	2.62	-46.47
CCS(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004766588	0	29	-1.0	-51.27	272.10	-0.40	-51.67
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)(C)OC2=C1	REAL250004766589	0	33	-1.0	-51.50	294.10	1.75	-49.75
CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC2=C1OCC2	REAL250004766590	0	33	-1.0	-59.27	290.40	1.43	-57.84
CCS(=O)(=O)[N-]C(=O)CCN1C=NC(C)=CC1=O	REAL250004766591	0	32	-1.0	-52.30	290.19	1.45	-50.85
CCS(=O)(=O)[N-]C(=O)C1=C2SC=C(C)C2=NC=N1	REAL250004766592	0	28	-1.0	-51.10	273.15	1.26	-49.84
CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=C(F)C(F)=C1	REAL250004766593	0	31	-1.0	-47.86	285.95	3.35	-44.51
CCS(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004766594	0	32	-1.0	-51.47	291.48	2.26	-49.21
CCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=C2OCOC2=C1	REAL250004766595	0	33	-1.0	-48.27	291.31	1.22	-47.05
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=C(C)C=N2)=C1	REAL250004766596	0	34	-1.0	-62.23	306.23	3.32	-58.91
CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(F)C(F)=C1	REAL250004766597	0	33	-1.0	-45.91	298.86	3.43	-42.48
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(F)=CC=C21	REAL250004766598	0	30	-1.0	-52.14	273.81	3.75	-48.39
CCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004766599	0	26	-1.0	-50.43	248.28	-1.27	-51.70
CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1(F)F	REAL250004766600	0	28	-1.0	-47.55	267.74	1.55	-46.00
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004766601	0	37	-1.0	-51.62	305.67	1.46	-50.16
CCS(=O)(=O)[N-]C(=O)C1(CC2=CC=C(F)C(C)=C2)CC1	REAL250004766602	0	37	-1.0	-51.35	324.14	5.17	-46.18
CCS(=O)(=O)[N-]C(=O)C1(CC2=CC=C(F)C=C2C)CC1	REAL250004766603	0	37	-1.0	-47.79	316.77	4.89	-42.90
CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]1C1=CC=C(F)C=C1	REAL250004766604	0	37	-1.0	-47.27	305.93	4.18	-43.09
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004766605	0	30	-1.0	-50.29	270.99	1.30	-48.99
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004766606	0	30	-1.0	-49.10	271.14	1.34	-47.76
CCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC(C(=O)NC)=C1	REAL250004766607	0	34	-1.0	-55.41	309.77	-0.95	-56.36
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC(Cl)=C1	REAL250004766608	0	27	-1.0	-47.80	270.19	1.26	-46.54
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC2=CC=CC=C12	REAL250004766609	0	33	-1.0	-51.18	297.02	2.87	-48.31
CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=C(F)C(F)=C1	REAL250004766610	0	31	-1.0	-47.86	285.95	3.35	-44.51
CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CS1	REAL250004766611	0	28	-1.0	-50.45	262.49	2.35	-48.10
CCS(=O)(=O)[N-]C(=O)C1=C(OC)C(OC)=CS1	REAL250004766612	0	29	-1.0	-54.32	277.89	0.25	-54.07
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(C)C=C2N=C1	REAL250004766613	0	32	-1.0	-50.88	288.63	2.49	-48.39
CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(OC)=C1F	REAL250004766614	0	28	-1.0	-51.96	269.97	1.00	-50.96
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C2=COC=C2)=C1	REAL250004766615	0	30	-1.0	-50.33	280.13	1.26	-49.07
CCS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)C1(C)C	REAL250004766616	0	33	-1.0	-50.56	283.05	-1.78	-52.34
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004766617	0	30	-1.0	-47.68	265.89	-0.34	-48.02
CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004766618	0	36	-1.0	-48.34	312.73	4.26	-44.08
CCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C(C)C)C=C1	REAL250004766619	0	33	-1.0	-58.08	289.34	1.59	-56.49
CCS(=O)(=O)[N-]C(=O)CCCCN1C(=O)CCC1=O	REAL250004766620	0	36	-1.0	-56.69	318.08	1.08	-55.61
CCS(=O)(=O)[N-]C(=O)C(C)C(C)C1=CC=C(F)C=C1	REAL250004766621	0	36	-1.0	-44.90	307.42	3.80	-41.10
C=CC1(CC(=O)[N-]S(=O)(=O)CC)CCOCC1	REAL250004766622	0	35	-1.0	-45.08	276.45	0.39	-44.69
CCS(=O)(=O)[N-]C(=O)C1=CN(C2=NN(C)C=C2)C=N1	REAL250004766623	0	31	-1.0	-64.96	291.31	2.53	-62.43
CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=C(F)C=C1	REAL250004766624	0	31	-1.0	-48.48	279.65	3.30	-45.18
CCCCC1=NC(C(=O)[N-]S(=O)(=O)CC)=CS1	REAL250004766625	0	32	-1.0	-54.25	298.10	1.31	-52.94
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CF)C=C1	REAL250004766626	0	29	-1.0	-55.29	274.76	2.10	-53.19
CCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004766627	0	27	-1.0	-58.88	249.74	-0.34	-59.22
CCS(=O)(=O)[N-]C(=O)CN(C)C1=CC=C(C#N)C=C1F	REAL250004766628	0	33	-1.0	-49.53	305.36	1.54	-47.99
CCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)(C)CC1	REAL250004766629	0	39	-1.0	-50.44	297.83	2.82	-47.62
CCC1=NC2=CC=CC=C2C=C1C(=O)[N-]S(=O)(=O)CC	REAL250004766630	0	35	-1.0	-50.15	302.00	3.09	-47.06
CCS(=O)(=O)[N-]C(=O)C1(C#N)CC1C(F)(F)F	REAL250004766631	0	25	-1.0	-41.92	254.56	0.92	-41.00
CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CC2=C1OCO2	REAL250004766632	0	27	-1.0	-57.05	269.65	0.36	-56.69
CCS(=O)(=O)[N-]C(=O)C12CC(F)(F)CC1CCCC2	REAL250004766633	0	37	-1.0	-45.88	292.54	3.79	-42.09
CCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C2=CC=CC=C2)=C1	REAL250004766634	0	35	-1.0	-54.99	308.11	3.33	-51.66
CCS(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004766635	0	33	-1.0	-53.77	269.59	-0.44	-54.21
CCS(=O)(=O)[N-]C(=O)C1(CC(C)=O)CCCC1	REAL250004766636	0	35	-1.0	-60.87	289.68	2.37	-58.50
CCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004766637	0	35	-1.0	-46.07	290.64	1.80	-44.27
CCC1=CN2C(=N1)C=CC=C2C(=O)[N-]S(=O)(=O)CC	REAL250004766638	0	33	-1.0	-50.46	291.95	3.57	-46.89
CCS(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004766639	0	34	-1.0	-58.42	284.60	2.29	-56.13
CCOC(=O)C12CC(C(=O)[N-]S(=O)(=O)CC)(C1)OC2	REAL250004766640	0	35	-1.0	-49.03	310.88	0.49	-48.54
CCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)OC(C)(C)C1	REAL250004766641	0	43	-1.0	-47.11	334.22	2.55	-44.56
CCS(=O)(=O)[N-]C(=O)CC1CCN2C=NC=C2C1	REAL250004766642	0	34	-1.0	-52.68	286.95	2.94	-49.74
CCS(=O)(=O)[N-]C(=O)CCCCCN1C=NN=N1	REAL250004766643	0	34	-1.0	-58.51	303.76	1.57	-56.94
CCS(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004766644	0	28	-1.0	-47.92	266.15	0.11	-47.81
CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)NCC2=C1	REAL250004766645	0	31	-1.0	-50.62	280.25	-1.45	-52.07
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=C(F)C=C21	REAL250004766646	0	30	-1.0	-61.19	282.17	1.36	-59.83
CCS(=O)(=O)[N-]C(=O)C1=COC2=C1CS(=O)(=O)C2	REAL250004766647	0	28	-1.0	-57.94	274.02	-2.72	-60.66
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCOC2)C=C1	REAL250004766648	0	35	-1.0	-51.67	300.15	2.09	-49.58
CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004766649	0	33	-1.0	-51.24	278.08	2.09	-49.15
CCS(=O)(=O)[N-]C(=O)C1=C2C(C)=CC=CN2N=C1	REAL250004766650	0	30	-1.0	-56.71	266.03	1.71	-55.00
C=CCNC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004766651	0	35	-1.0	-51.02	316.68	1.15	-49.87
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004766652	0	26	-1.0	-58.19	246.04	0.11	-58.08
CCS(=O)(=O)[N-]C(=O)C1=NC2=C(C)C=NN2C=C1	REAL250004766653	0	29	-1.0	-50.84	271.08	0.93	-49.91
CCS(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004766654	0	26	-1.0	-59.22	255.94	1.61	-57.61
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004766655	0	26	-1.0	-52.59	256.03	0.48	-52.11
CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=C(F)C=C1	REAL250004766656	0	27	-1.0	-49.56	266.76	2.86	-46.70
CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004766657	0	28	-1.0	-46.06	255.07	-0.58	-46.64
CCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CS2	REAL250004766658	0	30	-1.0	-54.11	272.29	1.24	-52.87
CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCC1(C)C	REAL250004766659	0	36	-1.0	-44.86	286.27	2.44	-42.42
CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1C#N	REAL250004766660	0	28	-1.0	-58.24	279.67	2.02	-56.22
CCS(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004766661	0	30	-1.0	-53.75	273.29	1.58	-52.17
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1[N+](=O)[O-]	REAL250004766662	0	29	-1.0	-62.81	271.84	3.20	-59.61
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(F)(F)F)S1	REAL250004766663	0	23	-1.0	-42.35	253.42	-0.32	-42.67
CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004766664	0	26	-1.0	-61.32	247.91	-0.33	-61.65
CCS(=O)(=O)[N-]C(=O)CC1CCC(C)C(C)C1	REAL250004766665	0	39	-1.0	-48.18	295.79	3.04	-45.14
CCS(=O)(=O)[N-]C(=O)C12CC3CC(C1)C(=O)C(C3)C2	REAL250004766666	0	37	-1.0	-48.56	292.88	2.34	-46.22
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC(F)(F)F	REAL250004766667	0	30	-1.0	-50.21	276.72	3.09	-47.12
CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004766668	0	28	-1.0	-52.18	257.71	-0.16	-52.34
CCS(=O)(=O)[N-]C(=O)C1CCCN1C1=CN=CC=N1	REAL250004766669	0	34	-1.0	-48.69	288.45	-1.27	-49.96
CCS(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004766670	0	24	-1.0	-44.76	241.23	1.76	-43.00
CCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N(C)N=N2	REAL250004766671	0	33	-1.0	-47.45	280.37	-0.29	-47.74
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1F	REAL250004766672	0	33	-1.0	-58.48	289.32	3.39	-55.09
CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=CC=C1F	REAL250004766673	0	33	-1.0	-56.41	290.68	3.42	-52.99
CCS(=O)(=O)[N-]C(=O)C1=C(F)C2=CC=CC=C2C=C1	REAL250004766674	0	30	-1.0	-59.07	275.71	3.76	-55.31
CCC1(C(=O)[N-]S(=O)(=O)CC)CCCC2=CC=CC=C21	REAL250004766675	0	40	-1.0	-50.60	316.02	4.65	-45.95
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)CF)C=C1	REAL250004766676	0	30	-1.0	-49.02	285.69	3.14	-45.88
CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1=CC=CC=C1	REAL250004766677	0	30	-1.0	-50.13	277.34	2.29	-47.84
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004766678	0	27	-1.0	-43.18	258.15	0.57	-42.61
CCS(=O)(=O)[N-]C(=O)CN1N=C(C2CC2)N(C)C1=O	REAL250004766679	0	34	-1.0	-62.01	309.24	1.83	-60.18
CCN1C(=O)N(CC(=O)[N-]S(=O)(=O)CC)N=C1C	REAL250004766680	0	33	-1.0	-63.29	299.11	1.27	-62.02
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004766681	0	32	-1.0	-51.78	286.82	-0.88	-52.66
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(F)C(F)=C1	REAL250004766682	0	33	-1.0	-44.49	293.65	3.07	-41.42
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004766683	0	29	-1.0	-52.00	265.25	3.12	-48.88
CCS(=O)(=O)[N-]C(=O)C1(COC)CC=CCC1	REAL250004766684	0	35	-1.0	-52.19	291.38	0.96	-51.23
CCS(=O)(=O)[N-]C(=O)C1CCOCC12CCCCC2	REAL250004766685	0	41	-1.0	-48.27	303.71	1.74	-46.53
CCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C(C)(F)F	REAL250004766686	0	33	-1.0	-53.71	292.37	3.49	-50.22
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCOC1	REAL250004766687	0	35	-1.0	-49.42	294.23	1.90	-47.52
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC)C(=O)N1	REAL250004766688	0	36	-1.0	-62.43	307.77	1.37	-61.06
CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(C)C=C1C	REAL250004766689	0	37	-1.0	-52.45	316.37	3.82	-48.63
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(Cl)=CC=C21	REAL250004766690	0	30	-1.0	-52.38	284.11	4.17	-48.21
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)OC)=C1C	REAL250004766691	0	33	-1.0	-53.78	290.85	2.60	-51.18
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC	REAL250004766692	0	39	-1.0	-48.67	313.61	3.47	-45.20
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CSC=C2)C=C1	REAL250004766693	0	31	-1.0	-52.29	290.94	3.89	-48.40
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC(=O)C2=C1	REAL250004766694	0	31	-1.0	-62.06	281.72	2.41	-59.65
CCS(=O)(=O)[N-]C(=O)C(OCC(C)C)C(C)C	REAL250004766695	0	39	-1.0	-50.92	318.39	3.26	-47.66
CCS(=O)(=O)[N-]C(=O)CCCCC1CSSC1	REAL250004766696	0	35	-1.0	-48.40	316.19	4.53	-43.87
CCS(=O)(=O)[N-]C(=O)C1CCN(C(=O)NC)CC1	REAL250004766697	0	36	-1.0	-54.55	300.00	-0.66	-55.21
CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=C(Cl)C=CC=C12	REAL250004766698	0	29	-1.0	-48.55	277.14	2.30	-46.25
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC2=CC=CN=C21	REAL250004766699	0	32	-1.0	-65.45	286.39	2.90	-62.55
CCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004766700	0	26	-1.0	-55.85	246.07	2.62	-53.23
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1=CN(C)N=C1	REAL250004766701	0	34	-1.0	-58.80	301.73	2.67	-56.13
CCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004766702	0	30	-1.0	-46.43	269.44	1.71	-44.72
CCS(=O)(=O)[N-]C(=O)C1=C(C)C=CC2=NC=CC=C21	REAL250004766703	0	32	-1.0	-54.77	286.55	2.02	-52.75
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2(OC)COC2)=C1	REAL250004766704	0	36	-1.0	-57.01	306.47	0.76	-56.25
CCS(=O)(=O)[N-]C(=O)C1=C2C=CN(C(C)C)C2=CC=C1	REAL250004766705	0	37	-1.0	-60.98	317.42	4.55	-56.43
CCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL250004766706	0	30	-1.0	-46.34	271.67	2.62	-43.72
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004766707	0	34	-1.0	-51.40	291.97	3.84	-47.56
CCC(CC(=O)[N-]S(=O)(=O)CC)CC(F)(F)F	REAL250004766708	0	32	-1.0	-47.33	273.61	1.85	-45.48
CCS(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004766709	0	28	-1.0	-62.43	260.14	0.04	-62.39
CCS(=O)(=O)[N-]C(=O)C12CCN(CCC1)S2(=O)=O	REAL250004766710	0	33	-1.0	-57.89	282.86	-2.43	-60.32
CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC=C2C=C1	REAL250004766711	0	33	-1.0	-52.84	284.09	4.24	-48.60
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(OC)=N1	REAL250004766712	0	33	-1.0	-49.71	296.14	-0.40	-50.11
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1COCC2	REAL250004766713	0	32	-1.0	-60.13	281.38	-0.94	-61.07
CCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004766714	0	33	-1.0	-49.80	286.67	3.22	-46.58
CCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)C=C1C	REAL250004766715	0	30	-1.0	-46.36	269.31	-1.18	-47.54
CCS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004766716	0	30	-1.0	-46.15	264.62	1.78	-44.37
CCS(=O)(=O)[N-]C(=O)C1(C2CCOCC2)CC1(F)F	REAL250004766717	0	35	-1.0	-48.92	293.07	1.17	-47.75
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)N1C	REAL250004766718	0	28	-1.0	-52.18	266.79	2.52	-49.66
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC(F)F)N=C1	REAL250004766719	0	30	-1.0	-50.70	280.86	0.73	-49.97
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2CCC2)N=C1	REAL250004766720	0	34	-1.0	-51.79	293.97	1.82	-49.97
CCS(=O)(=O)[N-]C(=O)C=CCOCCOC	REAL250004766721	0	32	-1.0	-53.65	290.75	-1.06	-54.71
CCS(=O)(=O)[N-]C(=O)CN1N=C(C)C(C)=C1C	REAL250004766722	0	33	-1.0	-53.84	289.95	1.09	-52.75
CCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=N1	REAL250004766723	0	25	-1.0	-59.23	255.81	-1.17	-60.40
CCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(C)=O)C=C1F	REAL250004766724	0	31	-1.0	-59.43	286.79	0.41	-59.02
CCS(=O)(=O)[N-]C(=O)CC1=CC(C(F)(F)F)=CO1	REAL250004766725	0	27	-1.0	-47.04	269.98	1.25	-45.79
CCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004766726	0	27	-1.0	-50.78	253.11	1.24	-49.54
CCS(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004766727	0	30	-1.0	-47.63	260.29	2.32	-45.31
CCS(=O)(=O)[N-]C(=O)CC1CCCC(C)(C)O1	REAL250004766728	0	37	-1.0	-52.70	297.19	2.06	-50.64
CCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC(F)=CC=C21	REAL250004766729	0	31	-1.0	-47.84	288.01	3.60	-44.24
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2=O)OC1=O	REAL250004766730	0	32	-1.0	-64.92	292.20	2.34	-62.58
CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC(OC)=CC=C21	REAL250004766731	0	33	-1.0	-49.42	291.41	1.06	-48.36
CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004766732	0	30	-1.0	-50.76	263.80	1.50	-49.26
CCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CN=C1	REAL250004766733	0	30	-1.0	-53.34	275.34	0.30	-53.04
CCSC1CCC(C(=O)[N-]S(=O)(=O)CC)CC1	REAL250004766734	0	37	-1.0	-46.91	313.47	3.53	-43.38
CCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NC(C)=C1	REAL250004766735	0	35	-1.0	-47.21	307.85	2.30	-44.91
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(C)C=C2C=C1	REAL250004766736	0	33	-1.0	-53.93	293.40	4.38	-49.55
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004766737	0	30	-1.0	-48.71	274.38	-0.37	-49.08
CCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1Cl	REAL250004766738	0	21	-1.0	-48.66	247.12	1.42	-47.24
CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1C	REAL250004766739	0	34	-1.0	-52.85	291.67	1.59	-51.26
CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC(F)=C2)N=C1	REAL250004766740	0	31	-1.0	-50.14	292.71	2.63	-47.51
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004766741	0	30	-1.0	-51.91	274.16	2.41	-49.50
CCS(=O)(=O)[N-]C(=O)C1CC(OC(F)(F)F)C1	REAL250004766742	0	28	-1.0	-44.21	267.23	-0.10	-44.31
CCS(=O)(=O)[N-]C(=O)C1=CC(S(C)(=O)=O)=CO1	REAL250004766743	0	27	-1.0	-58.34	271.43	-3.18	-61.52
CCS(=O)(=O)[N-]C(=O)CC1=CC=C2COCCC2=C1	REAL250004766744	0	35	-1.0	-49.44	301.99	2.13	-47.31
CCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCOCC2=C1	REAL250004766745	0	35	-1.0	-50.48	302.05	2.13	-48.35
CCS(=O)(=O)[N-]C(=O)C1=CC=C2SCCC(=O)C2=C1	REAL250004766746	0	31	-1.0	-57.93	290.41	2.75	-55.18
CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C(C)=C1	REAL250004766747	0	30	-1.0	-46.81	271.77	0.90	-45.91
CCS(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004766748	0	33	-1.0	-47.49	279.30	2.40	-45.09
CCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004766749	0	30	-1.0	-47.64	270.07	2.02	-45.62
CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=C(C)S1	REAL250004766750	0	24	-1.0	-50.99	252.69	1.66	-49.33
CCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C2CC2)C1	REAL250004766751	0	35	-1.0	-45.35	294.95	1.05	-44.30
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC=C1C#N	REAL250004766752	0	24	-1.0	-47.30	255.55	0.32	-46.98
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004766753	0	29	-1.0	-72.40	262.54	0.24	-72.16
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C=C1Cl	REAL250004766754	0	30	-1.0	-49.13	282.54	3.29	-45.84
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004766755	0	34	-1.0	-52.21	300.45	4.46	-47.75
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1F	REAL250004766756	0	31	-1.0	-48.22	296.03	3.26	-44.96
CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004766757	0	33	-1.0	-50.63	283.93	2.13	-48.50
CCC1=CC=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CC	REAL250004766758	0	32	-1.0	-47.56	288.13	3.42	-44.14
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CN2C(C)C	REAL250004766759	0	37	-1.0	-57.41	319.58	4.59	-52.82
CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004766760	0	31	-1.0	-48.11	270.17	2.20	-45.91
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004766761	0	26	-1.0	-47.97	243.32	2.75	-45.22
C=CCOCC(C(=O)[N-]S(=O)(=O)CC)C(C)(C)C	REAL250004766762	0	40	-1.0	-45.58	321.91	2.86	-42.72
CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=NN1C	REAL250004766763	0	27	-1.0	-53.42	255.18	0.52	-52.90
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C1CCC1	REAL250004766764	0	34	-1.0	-50.25	294.32	2.43	-47.82
CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCC(F)(F)F	REAL250004766765	0	30	-1.0	-44.45	285.85	1.57	-42.88
CCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004766766	0	28	-1.0	-50.77	254.70	0.50	-50.27
CCS(=O)(=O)[N-]C(=O)CC1OCCCC1(C)C	REAL250004766767	0	37	-1.0	-51.92	292.04	1.72	-50.20
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)C=C1F	REAL250004766768	0	28	-1.0	-50.20	280.50	3.12	-47.08
CCS(=O)(=O)[N-]C(=O)C(COC(C)C)NC(C)=O	REAL250004766769	0	37	-1.0	-56.20	316.17	-0.80	-57.00
CCS(=O)(=O)[N-]C(=O)CCC1COC(C)(C)O1	REAL250004766770	0	35	-1.0	-47.63	300.14	0.22	-47.41
CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)CC(C)C	REAL250004766771	0	42	-1.0	-49.14	338.24	4.93	-44.21
CCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)CO2	REAL250004766772	0	35	-1.0	-52.43	283.13	0.81	-51.62
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004766773	0	27	-1.0	-54.35	253.15	1.81	-52.54
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1Cl	REAL250004766774	0	30	-1.0	-51.13	285.81	2.05	-49.08
CCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C2=CC=CC=C21	REAL250004766775	0	29	-1.0	-50.21	268.42	1.81	-48.40
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)OC)N=C1	REAL250004766776	0	33	-1.0	-49.22	308.87	1.41	-47.81
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)NC1=O	REAL250004766777	0	30	-1.0	-65.76	268.04	-0.15	-65.91
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL250004766778	0	31	-1.0	-53.47	287.44	3.69	-49.78
CCS(=O)(=O)[N-]C(=O)CC1=CN(C(C)(C)C)N=C1	REAL250004766779	0	36	-1.0	-51.39	311.13	1.85	-49.54
CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(F)C(F)=C1	REAL250004766780	0	33	-1.0	-44.63	295.88	3.36	-41.27
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(C)C=C2F)CC1	REAL250004766781	0	34	-1.0	-56.41	303.82	4.01	-52.40
CCCC1=C(C(=O)[N-]S(=O)(=O)CC)N=NN1CC	REAL250004766782	0	35	-1.0	-54.51	306.68	0.50	-54.01
CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(C3CC3)=NC2=C1	REAL250004766783	0	34	-1.0	-59.14	303.60	2.51	-56.63
CCS(=O)(=O)[N-]C(=O)CC1=CC=C2NC(=O)CCC2=C1	REAL250004766784	0	35	-1.0	-49.23	308.18	1.23	-48.00
CCS(=O)(=O)[N-]C(=O)C1=C2C=C(C#N)C=CN2N=C1	REAL250004766785	0	28	-1.0	-54.91	273.82	1.52	-53.39
CCS(=O)(=O)[N-]C(=O)[C@H](C)ONC(=O)OC(C)(C)C	REAL250004766786	0	38	-1.0	-55.91	327.94	0.18	-55.73
CCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004766787	0	26	-1.0	-49.28	247.80	-0.05	-49.33
CCS(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004766788	0	30	-1.0	-46.58	273.26	-0.97	-47.55
CCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004766789	0	33	-1.0	-50.65	270.22	2.16	-48.49
CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004766790	0	31	-1.0	-47.34	269.81	0.61	-46.73
CCS(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004766791	0	26	-1.0	-50.60	253.60	1.48	-49.12
C#CC1=CC=C(C2CC2C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004766792	0	33	-1.0	-50.73	303.50	4.60	-46.13
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=CC2=CC=CC=C21	REAL250004766793	0	32	-1.0	-58.92	287.55	2.18	-56.74
CCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1(F)F	REAL250004766794	0	31	-1.0	-48.89	270.79	2.62	-46.27
CCS(=O)(=O)[N-]C(=O)C12CCC(C(F)(F)F)(CC1)C2	REAL250004766795	0	34	-1.0	-47.85	296.65	2.74	-45.11
CCS(=O)(=O)[N-]C(=O)C1=C2C(=O)NCCN2N=C1	REAL250004766796	0	29	-1.0	-65.13	264.34	-2.04	-67.17
CCS(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004766797	0	33	-1.0	-45.96	276.01	1.69	-44.27
CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004766798	0	30	-1.0	-51.85	265.31	1.34	-50.51
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC(F)=C2N=C1	REAL250004766799	0	32	-1.0	-49.79	294.86	2.58	-47.21
CCS(=O)(=O)[N-]C(=O)C1=COC(C2=CN(C)N=C2)=N1	REAL250004766800	0	30	-1.0	-55.90	288.08	-2.56	-58.46
CCCCOC1=CC=C(CC(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004766801	0	40	-1.0	-48.43	342.70	3.85	-44.58
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(OC)N=C2C=C1	REAL250004766802	0	33	-1.0	-50.11	299.21	0.35	-49.76
CCS(=O)(=O)[N-]C(=O)C1=CN=C2SC(C)=CN12	REAL250004766803	0	27	-1.0	-53.07	264.46	1.90	-51.17
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=C(Cl)S1	REAL250004766804	0	21	-1.0	-43.80	250.18	1.48	-42.32
CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL250004766805	0	35	-1.0	-55.63	298.61	1.90	-53.73
CCS(=O)(=O)[N-]C(=O)C1CCC2(CC(OC)C2)CC1	REAL250004766806	0	41	-1.0	-49.48	327.79	2.22	-47.26
CCCC(CCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC	REAL250004766807	0	42	-1.0	-50.23	347.46	5.62	-44.61
CCC(C)(C)C1CCC(C(=O)[N-]S(=O)(=O)CC)CC1	REAL250004766808	0	45	-1.0	-48.63	333.52	4.09	-44.54
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2N=C1	REAL250004766809	0	32	-1.0	-50.90	288.64	2.49	-48.41
CCS(=O)(=O)[N-]C(=O)C1CCC2(CC(=O)C2)CC1	REAL250004766810	0	36	-1.0	-51.16	297.85	2.37	-48.79
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004766811	0	31	-1.0	-58.59	281.90	1.22	-57.37
CCC(CCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC	REAL250004766812	0	39	-1.0	-48.91	324.26	5.42	-43.49
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C2CCOCC2=C1	REAL250004766813	0	38	-1.0	-48.67	323.45	2.93	-45.74
CCS(=O)(=O)[N-]C(=O)C1CC12CCC(F)(F)CC2	REAL250004766814	0	34	-1.0	-48.08	290.05	2.97	-45.11
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC2=NC=CC=C12	REAL250004766815	0	28	-1.0	-46.33	273.92	1.24	-45.09
CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=CS1	REAL250004766816	0	27	-1.0	-54.57	273.09	1.04	-53.53
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004766817	0	35	-1.0	-49.90	297.44	1.96	-47.94
CCS(=O)(=O)[N-]C(=O)CC1CC(OC)C1(C)C	REAL250004766818	0	37	-1.0	-47.76	305.53	1.19	-46.57
CCS(=O)(=O)[N-]C(=O)C12CCCN1C(=O)CCCC2	REAL250004766819	0	38	-1.0	-49.48	300.18	1.85	-47.63
CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004766820	0	31	-1.0	-50.57	277.04	2.43	-48.14
CCS(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004766821	0	31	-1.0	-53.75	266.95	2.25	-51.50
CCS(=O)(=O)[N-]C(=O)C[C@@H]1OC2=CC=CC=C2[C@@H]1C	REAL250004766822	0	35	-1.0	-54.92	299.02	2.75	-52.17
CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C(C)(C)C	REAL250004766823	0	42	-1.0	-44.60	300.27	3.37	-41.23
CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)OC	REAL250004766824	0	35	-1.0	-60.37	297.73	0.37	-60.00
CCS(=O)(=O)[N-]C(=O)C1=CC(C2CCCC2)=NN1	REAL250004766825	0	34	-1.0	-46.89	291.65	0.85	-46.04
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC(=O)N2	REAL250004766826	0	32	-1.0	-49.93	279.98	0.56	-49.37
CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCNC2=O	REAL250004766827	0	31	-1.0	-44.31	275.19	-1.95	-46.26
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C(F)F)C=N1	REAL250004766828	0	29	-1.0	-52.97	271.80	0.97	-52.00
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(=O)N(C)C)=C1	REAL250004766829	0	33	-1.0	-58.04	290.41	-0.72	-58.76
CCS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004766830	0	28	-1.0	-47.73	253.58	1.79	-45.94
CCS(=O)(=O)[N-]C(=O)C1=NC2=C(Cl)N=CC=C2C=C1	REAL250004766831	0	28	-1.0	-54.63	279.23	0.47	-54.16
CCS(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004766832	0	29	-1.0	-54.78	271.67	0.14	-54.64
CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1OC	REAL250004766833	0	35	-1.0	-57.92	304.14	2.18	-55.74
CCS(=O)(=O)[N-]C(=O)[C@@H](C)ONC(=O)OC(C)(C)C	REAL250004766834	0	38	-1.0	-55.94	328.18	0.14	-55.80
CCS(=O)(=O)[N-]C(=O)CN1N=CC(Cl)=C1C	REAL250004766835	0	27	-1.0	-48.61	266.67	0.44	-48.17
CCS(=O)(=O)[N-]C(=O)C1CCC(C2CCCO2)O1	REAL250004766836	0	36	-1.0	-51.50	302.32	0.57	-50.93
CCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004766837	0	29	-1.0	-69.18	268.74	0.09	-69.09
CCS(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004766838	0	31	-1.0	-50.95	274.70	-1.02	-51.97
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=C(C)S2)S1	REAL250004766839	0	27	-1.0	-51.85	276.17	2.69	-49.16
CCS(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004766840	0	32	-1.0	-50.08	280.32	3.58	-46.50
CCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004766841	0	25	-1.0	-47.26	242.74	0.83	-46.43
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004766842	0	29	-1.0	-51.94	261.72	1.76	-50.18
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC2=C1OCC2	REAL250004766843	0	32	-1.0	-61.41	282.31	2.82	-58.59
CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004766844	0	26	-1.0	-53.06	255.65	1.03	-52.03
CCS(=O)(=O)[N-]C(=O)C1CC2(CC(OC)C2)C1	REAL250004766845	0	35	-1.0	-48.48	297.37	1.17	-47.31
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1COC(C)C	REAL250004766846	0	40	-1.0	-49.95	339.76	3.53	-46.42
CCS(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004766847	0	34	-1.0	-62.10	280.59	-1.12	-63.22
CCS(=O)(=O)[N-]C(=O)C1(C)CC1C(F)(F)F	REAL250004766848	0	27	-1.0	-44.82	251.12	1.38	-43.44
CCS(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004766849	0	37	-1.0	-48.52	282.34	3.12	-45.40
CCS(=O)(=O)[N-]C(=O)C12COC(C)(C1)CCC2	REAL250004766850	0	35	-1.0	-48.83	281.50	0.64	-48.19
CCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004766851	0	28	-1.0	-49.91	255.10	1.75	-48.16
CCS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004766852	0	30	-1.0	-68.93	273.84	2.94	-65.99
CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[C@H]1C1=CC=CC=C1	REAL250004766853	0	40	-1.0	-49.62	323.72	4.89	-44.73
CCS(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004766854	0	31	-1.0	-49.47	266.29	2.19	-47.28
CCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=N2)=NN1	REAL250004766855	0	30	-1.0	-51.52	283.42	-0.38	-51.90
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=N2)S1	REAL250004766856	0	30	-1.0	-53.13	292.30	2.41	-50.72
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC[NH+](C)C)=C1	REAL250004766857	0	39	0.0	-71.08	326.81	4.20	-66.88
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CS(=O)(=O)C2	REAL250004766858	0	31	-1.0	-53.39	282.74	-1.91	-55.30
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=N1	REAL250004766859	0	30	-1.0	-54.60	273.98	-0.98	-55.58
CCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004766860	0	26	-1.0	-50.53	245.94	0.19	-50.34
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(P(C)(C)=O)=C1	REAL250004766861	0	33	-1.0	-61.26	306.00	1.04	-60.22
CCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CN2C	REAL250004766862	0	34	-1.0	-60.98	288.90	3.03	-57.95
CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C(C)C)N=C1	REAL250004766863	0	39	-1.0	-51.85	325.81	2.58	-49.27
CCCSC1=CC=CC(C(=O)[N-]S(=O)(=O)CC)=C1	REAL250004766864	0	34	-1.0	-54.39	309.11	4.11	-50.28
CCS(=O)(=O)[N-]C(=O)C1=NC(OC)=CC=C1Cl	REAL250004766865	0	27	-1.0	-51.21	266.52	-1.44	-52.65
CCS(=O)(=O)[N-]C(=O)C1CCCC2=CC(OC)=CC=C21	REAL250004766866	0	38	-1.0	-50.12	311.89	3.56	-46.56
CCS(=O)(=O)[N-]C(=O)C1CCC2=NC=NC(C)=C2C1	REAL250004766867	0	35	-1.0	-46.02	296.26	2.26	-43.76
CCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C(C)C	REAL250004766868	0	36	-1.0	-48.59	303.71	0.84	-47.75
CCS(=O)(=O)[N-]C(=O)CN1C(=O)C(C)C(C)C1=O	REAL250004766869	0	33	-1.0	-57.75	295.34	0.26	-57.49
CCS(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004766870	0	24	-1.0	-45.25	255.37	1.60	-43.65
CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1OC(C)C	REAL250004766871	0	34	-1.0	-55.44	299.49	3.45	-51.99
CCS(=O)(=O)[N-]C(=O)CC(C)CC(F)(F)F	REAL250004766872	0	29	-1.0	-46.92	261.01	1.38	-45.54
CCS(=O)(=O)[N-]C(=O)CC1CCC2(CCCC2)CC1	REAL250004766873	0	43	-1.0	-48.13	326.11	4.43	-43.70
CCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1C(F)F	REAL250004766874	0	29	-1.0	-47.97	274.03	-3.04	-51.01
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2C	REAL250004766875	0	32	-1.0	-61.26	281.72	2.79	-58.47
CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004766876	0	31	-1.0	-49.43	274.89	-0.28	-49.71
CCS(=O)(=O)[N-]C(=O)CC1COCC2=CC=CC=C21	REAL250004766877	0	35	-1.0	-49.38	293.67	1.88	-47.50
CCS(=O)(=O)[N-]C(=O)C1CC2=NN=C(C)N2C1	REAL250004766878	0	30	-1.0	-45.53	267.17	1.47	-44.06
CCS(=O)(=O)[N-]C(=O)CC1CCCCCC1(F)F	REAL250004766879	0	36	-1.0	-46.11	286.25	2.70	-43.41
CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004766880	0	27	-1.0	-56.27	250.35	2.05	-54.22
CCS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)C(C)C1	REAL250004766881	0	33	-1.0	-51.24	289.45	-1.63	-52.87
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004766882	0	37	-1.0	-50.85	285.76	2.98	-47.87
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@]12CCCC1=CC=CC=C12	REAL250004766883	0	38	-1.0	-50.29	311.73	4.87	-45.42
CCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C(C)C2CC2)C1	REAL250004766884	0	38	-1.0	-45.69	315.24	1.85	-43.84
CCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004766885	0	26	-1.0	-55.75	258.75	0.95	-54.80
CCC1=CN2CC(C(=O)[N-]S(=O)(=O)CC)CCC2=N1	REAL250004766886	0	37	-1.0	-45.24	312.42	2.81	-42.43
CCS(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004766887	0	37	-1.0	-47.71	294.02	3.26	-44.45
CCS(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004766888	0	32	-1.0	-47.76	271.64	-1.49	-49.25
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CN=C2)=N1	REAL250004766889	0	29	-1.0	-49.57	274.80	1.14	-48.43
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=C1OC(C)(C)C2	REAL250004766890	0	38	-1.0	-56.04	325.67	3.27	-52.77
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004766891	0	27	-1.0	-44.64	261.14	0.53	-44.11
CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN(C)C(=O)C2=C1	REAL250004766892	0	32	-1.0	-63.06	292.11	2.14	-60.92
CCS(=O)(=O)[N-]C(=O)[C@H](CF)NC(=O)OC(C)(C)C	REAL250004766893	0	37	-1.0	-43.77	316.88	-0.89	-44.66
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C#N)C=C1	REAL250004766894	0	31	-1.0	-45.94	286.06	2.94	-43.00
CCS(=O)(=O)[N-]C(=O)C1=CN([C@@H]2COC[C@@H]2F)N=N1	REAL250004766895	0	31	-1.0	-54.20	285.19	-2.01	-56.21
CCS(=O)(=O)[N-]C(=O)CCCOC1CCC(C)CC1	REAL250004766896	0	43	-1.0	-49.75	346.02	3.27	-46.48
CCS(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2NC1=O	REAL250004766897	0	35	-1.0	-59.09	301.82	2.19	-56.90
CCS(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004766898	0	26	-1.0	-46.58	257.58	1.65	-44.93
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)N(C)C=NC2=C1	REAL250004766899	0	32	-1.0	-56.55	292.12	2.15	-54.40
CCS(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004766900	0	33	-1.0	-46.27	277.71	2.35	-43.92
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=NN2C)C=C1	REAL250004766901	0	34	-1.0	-51.70	301.20	2.44	-49.26
CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004766902	0	26	-1.0	-46.20	247.38	0.03	-46.17
CCS(=O)(=O)[N-]C(=O)C12CCC(C1)S(=O)(=O)CC2	REAL250004766903	0	34	-1.0	-52.07	284.30	-1.55	-53.62
CCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004766904	0	33	-1.0	-48.57	277.48	2.46	-46.11
CCS(=O)(=O)[N-]C(=O)CSC1=CN(C)N=C1	REAL250004766905	0	28	-1.0	-50.07	272.05	0.34	-49.73
CCS(=O)(=O)[N-]C(=O)CCC1=C(F)C=CC=C1Cl	REAL250004766906	0	30	-1.0	-51.66	289.10	3.29	-48.37
CCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004766907	0	35	-1.0	-52.51	291.77	1.70	-50.81
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004766908	0	30	-1.0	-51.69	275.44	3.04	-48.65
CCS(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004766909	0	28	-1.0	-47.14	260.82	2.06	-45.08
CCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)N=C2C=C1	REAL250004766910	0	30	-1.0	-47.26	274.23	2.62	-44.64
CCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=NC(C)=N1	REAL250004766911	0	29	-1.0	-57.08	267.95	0.36	-56.72
CCC1=CC=CC(CC)=C1CC(=O)[N-]S(=O)(=O)CC	REAL250004766912	0	39	-1.0	-48.91	316.68	4.29	-44.62
CCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)CC1	REAL250004766913	0	39	-1.0	-48.66	291.07	2.89	-45.77
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OCC2CC2)=C1	REAL250004766914	0	38	-1.0	-50.78	331.38	3.85	-46.93
CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(C)C)CC1	REAL250004766915	0	39	-1.0	-49.75	299.87	3.13	-46.62
CCS(=O)(=O)[N-]C(=O)C1CC1C1=CN(C(C)C)N=C1	REAL250004766916	0	37	-1.0	-55.18	313.24	2.35	-52.83
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(F)F)C=C1	REAL250004766917	0	31	-1.0	-55.22	290.24	2.03	-53.19
CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(C(N)=O)=C1	REAL250004766918	0	28	-1.0	-55.83	266.87	-1.68	-57.51
CCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1Br	REAL250004766919	0	23	-1.0	-49.11	244.04	-2.06	-51.17
CCS(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004766920	0	33	-1.0	-49.32	274.59	2.11	-47.21
CCS(=O)(=O)[N-]C(=O)C1CCOC2(CCCCC2)C1	REAL250004766921	0	41	-1.0	-49.19	315.91	2.36	-46.83
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC2=CC=CC=C21	REAL250004766922	0	36	-1.0	-52.25	307.16	4.68	-47.57
CCS(=O)(=O)[N-]C(=O)C1=CC(F)=C(F)C(OC)=C1	REAL250004766923	0	28	-1.0	-43.14	267.94	0.90	-42.24
CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC2=CC=CN=C21	REAL250004766924	0	33	-1.0	-61.96	294.44	1.55	-60.41
CCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004766925	0	30	-1.0	-57.85	265.04	-1.18	-59.03
CCS(=O)(=O)[N-]C(=O)C1CCC2(CCOCC2)O1	REAL250004766926	0	36	-1.0	-53.25	296.83	0.44	-52.81
CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1Cl	REAL250004766927	0	30	-1.0	-48.44	278.94	2.98	-45.46
CCS(=O)(=O)[N-]C(=O)C(C)N1C=CC(C2CC2)=N1	REAL250004766928	0	34	-1.0	-46.56	297.70	1.87	-44.69
CCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004766929	0	26	-1.0	-57.81	248.36	2.46	-55.35
CCCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CC)=N1	REAL250004766930	0	30	-1.0	-56.91	287.74	1.22	-55.69
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)N=C1Cl	REAL250004766931	0	29	-1.0	-52.06	272.24	1.23	-50.83
CCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)OC)C1	REAL250004766932	0	33	-1.0	-49.98	285.16	1.54	-48.44
CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004766933	0	24	-1.0	-45.33	243.93	-1.16	-46.49
CCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=C1F	REAL250004766934	0	28	-1.0	-61.94	264.99	-1.69	-63.63
CCS(=O)(=O)[N-]C(=O)C1(C2=NC=CC=C2F)CC1	REAL250004766935	0	30	-1.0	-56.28	281.17	1.53	-54.75
CCS(=O)(=O)[N-]C(=O)C(C1=CC=C(F)C=C1)C1CC1	REAL250004766936	0	34	-1.0	-46.43	299.67	4.54	-41.89
CCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004766937	0	27	-1.0	-50.25	263.72	0.34	-49.91
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1CC(F)(F)F	REAL250004766938	0	30	-1.0	-47.28	284.84	1.71	-45.57
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC(Cl)=C1C	REAL250004766939	0	26	-1.0	-40.31	268.21	1.07	-39.24
CCS(=O)(=O)[N-]C(=O)C1(C)CCCCNC1=O	REAL250004766940	0	34	-1.0	-42.30	268.85	-1.11	-43.41
CCS(=O)(=O)[N-]C(=O)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL250004766941	0	40	0.0	-49.45	328.53	4.26	-45.19
CCS(=O)(=O)[N-]C(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL250004766941	1	40	0.0	-50.22	327.42	4.16	-46.06
CCNC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CC)CC1	REAL250004766942	0	39	-1.0	-51.85	321.44	0.18	-51.67
CCS(=O)(=O)[N-]C(=O)C[C@H](C)C1=CC=C(C)C(OC)=C1	REAL250004766943	0	40	-1.0	-47.70	332.76	3.29	-44.41
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CC)=C1	REAL250004766944	0	30	-1.0	-53.36	284.52	3.03	-50.33
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C2CCOCC2=C1	REAL250004766945	0	36	-1.0	-51.67	312.00	2.63	-49.04
CCS(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004766946	0	37	-1.0	-50.02	294.36	3.25	-46.77
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1CC(C)C	REAL250004766947	0	40	-1.0	-48.47	341.44	3.48	-44.99
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(CC(C)C)N=C1	REAL250004766948	0	40	-1.0	-50.52	339.12	3.67	-46.85
CCS(=O)(=O)[N-]C(=O)C1CC2CCCCCCC21	REAL250004766949	0	40	-1.0	-51.71	303.35	3.60	-48.11
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004766950	0	29	-1.0	-53.23	259.44	0.72	-52.51
CCS(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004766951	0	31	-1.0	-46.27	270.80	2.03	-44.24
CCS(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004766952	0	32	-1.0	-59.29	285.56	1.28	-58.01
CCS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)CC1	REAL250004766953	0	33	-1.0	-51.14	286.84	-1.69	-52.83
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004766954	0	30	-1.0	-49.07	264.68	2.09	-46.98
CCS(=O)(=O)[N-]C(=O)C12CCC(OC)(CC1)C2	REAL250004766955	0	35	-1.0	-50.91	288.14	0.67	-50.24
CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004766956	0	29	-1.0	-52.63	270.08	-1.06	-53.69
CCS(=O)(=O)[N-]C(=O)C1=CN2N=CC(C#N)=C2N=C1C	REAL250004766957	0	30	-1.0	-43.08	285.67	2.13	-40.95
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C2C=CC=CN21	REAL250004766958	0	30	-1.0	-56.45	268.26	2.63	-53.82
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(CC(C)C)=N1	REAL250004766959	0	34	-1.0	-50.24	299.39	1.30	-48.94
CCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)O1)C2	REAL250004766960	0	36	-1.0	-54.81	282.94	1.26	-53.55
CCS(=O)(=O)[N-]C(=O)C(C1=CC=C(C)C=C1)C1CC1	REAL250004766961	0	37	-1.0	-49.96	314.68	5.14	-44.82
CCS(=O)(=O)[N-]C(=O)C1=NN2C=CC=NC2=C1Cl	REAL250004766962	0	26	-1.0	-61.78	265.00	0.61	-61.17
CCC1=C(C(=O)[N-]S(=O)(=O)CC)N2C=CC=CC2=N1	REAL250004766963	0	33	-1.0	-56.63	289.74	3.36	-53.27
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(F)C=C2C)CC1	REAL250004766964	0	34	-1.0	-47.86	301.57	3.80	-44.06
CCS(=O)(=O)[N-]C(=O)C1(C2=CC(F)=CC=C2C)CC1	REAL250004766965	0	34	-1.0	-47.99	299.19	3.71	-44.28
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C([N+](=O)[O-])C=C2)CC1	REAL250004766966	0	33	-1.0	-46.89	297.70	4.55	-42.34
CCS(=O)(=O)[N-]C(=O)C1=C(OC)C=CC2=NC=CC=C21	REAL250004766967	0	33	-1.0	-61.19	296.86	0.88	-60.31
CCS(=O)(=O)[N-]C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)OC	REAL250004766968	0	36	-1.0	-58.87	311.17	2.25	-56.62
CCS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004766969	0	31	-1.0	-58.64	271.49	0.41	-58.23
CCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004766969	1	31	-1.0	-48.43	271.72	0.39	-48.04
CCS(=O)(=O)[N-]C(=O)C1(C)CC(C)OC(C)C1	REAL250004766970	0	37	-1.0	-49.39	297.74	1.08	-48.31
CCS(=O)(=O)[N-]C(=O)C1=CC=CN(CCOC)C1=O	REAL250004766971	0	34	-1.0	-72.82	301.99	1.18	-71.64
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1NC(=O)CC2	REAL250004766972	0	32	-1.0	-59.50	280.80	1.01	-58.49
CCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004766974	0	26	-1.0	-47.93	246.57	-0.83	-48.76
CCS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CCC2)C1=O	REAL250004766975	0	34	-1.0	-67.37	292.73	2.47	-64.90
CCS(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004766976	0	30	-1.0	-65.09	274.72	0.22	-64.87
CCS(=O)(=O)[N-]C(=O)CC1=CNC2=C(OC)C=CC=C12	REAL250004766977	0	35	-1.0	-53.65	309.78	1.38	-52.27
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(=O)OC)C=C1C	REAL250004766978	0	36	-1.0	-48.63	319.87	3.17	-45.46
CCS(=O)(=O)[N-]C(=O)CC1=CC(C(=O)OC)=CS1	REAL250004766979	0	30	-1.0	-49.97	294.77	1.83	-48.14
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CC)N=N1	REAL250004766980	0	32	-1.0	-51.84	289.89	0.06	-51.78
CCS(=O)(=O)[N-]C(=O)CN1C(=O)[C@H](C)[C@H](C)C1=O	REAL250004766981	0	33	-1.0	-57.30	289.65	0.13	-57.17
CCS(=O)(=O)[N-]C(=O)C1CCC2(CNC(=O)C2)CC1	REAL250004766982	0	38	-1.0	-50.76	306.58	-0.58	-51.34
CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C(=O)OC)C1(C)C	REAL250004766983	0	33	-1.0	-51.22	285.31	1.56	-49.66
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC)=NN1C	REAL250004766984	0	33	-1.0	-58.69	291.97	1.10	-57.59
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC)=C1	REAL250004766985	0	33	-1.0	-48.25	289.77	1.73	-46.52
CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004766986	0	39	0.0	-51.67	297.21	2.41	-49.26
CCS(=O)(=O)[N-]C(=O)C1=NOC(CC(C)C)=C1	REAL250004766987	0	32	-1.0	-52.04	285.16	1.48	-50.56
CCS(=O)(=O)[N-]C(=O)C1=NOC(C2CC2)=C1C	REAL250004766988	0	30	-1.0	-53.05	274.05	1.62	-51.43
CCS(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)CO2	REAL250004766989	0	29	-1.0	-45.63	273.61	-0.09	-45.72
CCS(=O)(=O)[N-]C(=O)C1=CN2C(=C[NH+]=C2C)C=C1	REAL250004766990	0	30	-1.0	-48.16	274.40	2.68	-45.48
CCS(=O)(=O)[N-]C(=O)C1=CN2C(=CN=C2C)C=C1	REAL250004766990	1	30	-1.0	-48.16	274.40	2.68	-45.48
CCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004766991	0	31	-1.0	-49.44	274.90	-0.28	-49.72
CCC1=CC([N+](=O)[O-])=CC=C1C(=O)[N-]S(=O)(=O)CC	REAL250004766992	0	32	-1.0	-42.01	288.37	3.45	-38.56
CCS(=O)(=O)[N-]C(=O)C1=NN(CC(F)(F)F)C(C)=C1	REAL250004766993	0	30	-1.0	-58.38	289.06	0.84	-57.54
CCS(=O)(=O)[N-]C(=O)C1=NOC(C2=CC=CC=C2)=C1C	REAL250004766994	0	33	-1.0	-52.23	301.39	3.02	-49.21
CCS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004766995	0	31	-1.0	-46.19	263.30	-0.10	-46.29
CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CC=N2)=N1	REAL250004766996	0	29	-1.0	-48.25	277.37	-0.06	-48.31
CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=CN=CC=C21	REAL250004766997	0	29	-1.0	-49.93	268.14	1.95	-47.98
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN=NN2C)C=C1	REAL250004766998	0	33	-1.0	-52.24	295.51	1.25	-50.99
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2C)CC1	REAL250004766999	0	34	-1.0	-51.37	298.01	3.67	-47.70
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CS2)CCCC1	REAL250004767000	0	34	-1.0	-49.52	294.74	3.61	-45.91
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)CC	REAL250004767001	0	35	-1.0	-46.45	290.08	0.99	-45.46
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=C2)=N1	REAL250004767002	0	31	-1.0	-55.61	284.99	3.42	-52.19
CCS(=O)(=O)[N-]C(=O)CCC1=CC=C2OC=NC2=C1	REAL250004767003	0	32	-1.0	-51.33	291.47	-0.25	-51.58
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1C	REAL250004767004	0	31	-1.0	-59.66	270.58	-1.13	-60.79
CCS(=O)(=O)[N-]C(=O)CC1=CC(C(F)(F)F)=NN1C	REAL250004767005	0	30	-1.0	-46.70	290.71	0.56	-46.14
CCC1=CN2CCC(C(=O)[N-]S(=O)(=O)CC)CC2=N1	REAL250004767006	0	37	-1.0	-49.34	312.43	2.84	-46.50
CCS(=O)(=O)[N-]C(=O)CC1CCCC2CCCCC12	REAL250004767007	0	43	-1.0	-48.30	326.11	4.45	-43.85
CCS(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC(OC)=C12	REAL250004767008	0	31	-1.0	-57.18	285.84	3.25	-53.93
CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004767009	0	26	-1.0	-51.75	255.73	1.28	-50.47
CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004767010	0	24	-1.0	-45.01	240.45	1.14	-43.87
CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004767011	0	30	-1.0	-46.23	263.73	1.92	-44.31
CCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004767012	0	29	-1.0	-69.18	268.74	0.09	-69.09
CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004767013	0	30	-1.0	-55.43	271.26	1.66	-53.77
CCOC1=CC=C(Cl)N=C1C(=O)[N-]S(=O)(=O)CC	REAL250004767014	0	30	-1.0	-58.50	288.03	1.31	-57.19
CCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1C	REAL250004767015	0	29	-1.0	-43.80	264.44	-3.25	-47.05
CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004767016	0	32	-1.0	-46.94	281.11	1.55	-45.39
CCS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004767017	0	31	-1.0	-46.99	273.27	2.34	-44.65
CCS(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004767018	0	30	-1.0	-59.00	262.80	2.17	-56.83
CCS(=O)(=O)[N-]C(=O)C1=COC(CN2C=CC=N2)=C1	REAL250004767019	0	31	-1.0	-59.46	292.98	1.20	-58.26
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC)C(F)=C1	REAL250004767020	0	30	-1.0	-56.18	273.40	2.96	-53.22
CCS(=O)(=O)[N-]C(=O)[C@]12CCO[C@H]1CC(=O)NC2	REAL250004767021	0	33	-1.0	-48.32	277.55	-3.27	-51.59
CCOC1=C(C(=O)[N-]S(=O)(=O)CC)C=CS1	REAL250004767022	0	28	-1.0	-58.52	268.89	1.62	-56.90
CCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004767023	0	33	0.0	-64.49	290.81	1.72	-62.77
CCS(=O)(=O)[N-]C(=O)C1=C2N=C(N(C)C)OC2=CC=C1	REAL250004767024	0	34	-1.0	-66.14	305.34	0.15	-65.99
CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC(C)C)C1	REAL250004767025	0	42	0.0	-41.36	319.86	3.63	-37.73
CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC(C)C)C1	REAL250004767025	1	42	0.0	-41.36	319.86	3.63	-37.73
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004767026	0	31	-1.0	-50.76	276.25	3.41	-47.35
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC	REAL250004767027	0	34	-1.0	-51.89	291.07	3.80	-48.09
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC)C1	REAL250004767028	0	39	0.0	-40.39	302.38	2.95	-37.44
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC)C1	REAL250004767028	1	39	0.0	-40.39	302.38	2.95	-37.44
CCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@@H+]2C1	REAL250004767029	0	40	0.0	-47.55	312.75	3.11	-44.44
CCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@H+]2C1	REAL250004767029	1	40	0.0	-47.55	312.75	3.11	-44.44
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004767030	0	30	-1.0	-49.58	265.34	2.94	-46.64
CCS(=O)(=O)[N-]C(=O)C1=NC=C(Br)N1C	REAL250004767031	0	24	-1.0	-47.19	246.32	0.18	-47.01
CC(=O)[N-]S(=O)(=O)C1=CC=C(Br)C=N1	REAL250004767032	0	20	-1.0	-46.71	221.78	-1.25	-47.96
CCC(=O)[N-]S(=O)(=O)C1=CC=C(Br)C=N1	REAL250004767033	0	23	-1.0	-46.98	242.07	-0.43	-47.41
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CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767038	0	29	-1.0	-47.46	275.72	0.83	-46.63
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767039	0	32	-1.0	-47.61	301.99	1.79	-45.82
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CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767043	0	32	-1.0	-46.36	290.69	1.35	-45.01
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767044	0	27	-1.0	-50.05	272.08	-0.19	-50.24
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767045	0	27	-1.0	-50.09	266.98	0.77	-49.32
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767046	0	32	-1.0	-47.76	298.06	1.52	-46.24
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CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767048	0	27	-1.0	-49.75	279.11	0.46	-49.29
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CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767050	0	30	-1.0	-50.74	292.30	0.50	-50.24
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767051	0	28	-1.0	-57.05	281.26	0.26	-56.79
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767052	0	27	-1.0	-49.81	269.40	0.92	-48.89
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767053	0	32	-1.0	-47.49	292.02	2.03	-45.46
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CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767055	0	29	-1.0	-48.41	276.17	0.76	-47.65
CSCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767056	0	27	-1.0	-45.51	282.23	0.70	-44.81
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767057	0	29	-1.0	-48.68	277.93	0.66	-48.02
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767058	0	26	-1.0	-47.89	258.04	0.12	-47.77
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767059	0	29	-1.0	-47.54	280.50	1.01	-46.53
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767060	0	26	-1.0	-47.62	259.00	0.22	-47.40
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767061	0	27	-1.0	-48.22	268.42	1.01	-47.21
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767062	0	27	-1.0	-50.39	270.44	-0.46	-50.85
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767063	0	27	-1.0	-50.39	270.44	-0.46	-50.85
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767064	0	30	-1.0	-50.47	292.35	0.54	-49.93
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767065	0	30	-1.0	-49.97	293.57	0.61	-49.36
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767066	0	30	-1.0	-50.28	291.52	0.39	-49.89
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767067	0	32	-1.0	-49.44	292.15	1.14	-48.30
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767068	0	30	-1.0	-49.47	290.30	0.10	-49.37
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767069	0	30	-1.0	-50.92	288.51	1.65	-49.27
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=N1)C1=COC=N1	REAL250004767070	0	23	-1.0	-53.35	252.37	-3.73	-57.08
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767071	0	30	-1.0	-46.05	290.88	-0.78	-46.83
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767072	0	28	-1.0	-50.17	284.98	0.38	-49.79
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767073	0	27	-1.0	-47.25	271.81	0.79	-46.46
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767074	0	30	-1.0	-47.67	290.61	1.79	-45.88
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767075	0	32	-1.0	-47.82	292.07	1.32	-46.50
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767076	0	30	-1.0	-51.58	283.95	-0.01	-51.59
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767077	0	32	-1.0	-48.51	297.67	1.52	-46.99
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=N1)C1CC=CC1	REAL250004767078	0	28	-1.0	-48.29	273.01	1.26	-47.03
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767079	0	30	-1.0	-48.48	285.40	1.53	-46.95
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767080	0	27	-1.0	-49.92	272.18	0.82	-49.10
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)CC1	REAL250004767081	0	30	-1.0	-51.01	290.34	1.44	-49.57
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CC(C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1)C1CC1	REAL250004767083	0	30	-1.0	-48.86	287.34	1.57	-47.29
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767084	0	30	-1.0	-45.84	293.03	-0.50	-46.34
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)CCC1	REAL250004767085	0	30	-1.0	-50.12	282.86	1.26	-48.86
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767086	0	30	-1.0	-47.58	293.31	1.57	-46.01
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=N1)C1=CCCC1	REAL250004767087	0	28	-1.0	-51.81	276.31	1.28	-50.53
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)=C1	REAL250004767088	0	28	-1.0	-57.32	284.31	1.36	-55.96
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767089	0	28	-1.0	-51.55	276.67	1.47	-50.08
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767090	0	27	-1.0	-51.07	267.93	0.82	-50.25
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)C1	REAL250004767091	0	30	-1.0	-49.06	283.97	1.34	-47.72
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)CC1	REAL250004767092	0	27	-1.0	-49.88	267.72	0.91	-48.97
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767093	0	25	-1.0	-48.92	273.16	0.37	-48.55
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767094	0	30	-1.0	-49.23	284.63	1.46	-47.77
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767095	0	30	-1.0	-49.27	284.62	1.46	-47.81
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)COC1	REAL250004767096	0	28	-1.0	-45.47	275.52	-1.48	-46.95
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=N1)C1=CN=CN=C1	REAL250004767097	0	25	-1.0	-44.57	265.04	-0.13	-44.70
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767098	0	27	-1.0	-45.92	276.18	-2.86	-48.78
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767099	0	28	-1.0	-48.92	286.27	1.53	-47.39
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)CC1	REAL250004767100	0	30	-1.0	-47.94	288.49	1.49	-46.45
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767101	0	32	-1.0	-47.52	293.96	1.50	-46.02
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767102	0	27	-1.0	-49.89	269.39	0.92	-48.97
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767103	0	29	-1.0	-48.28	284.77	0.76	-47.52
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767104	0	27	-1.0	-49.89	269.40	0.92	-48.97
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O=C(CCC(F)F)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767107	0	26	-1.0	-46.65	271.66	0.50	-46.15
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767108	0	30	-1.0	-51.39	288.91	1.52	-49.87
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767109	0	30	-1.0	-49.93	290.79	1.69	-48.24
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CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767111	0	30	-1.0	-49.65	288.67	1.53	-48.12
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767112	0	30	-1.0	-48.48	286.69	1.05	-47.43
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767113	0	30	-1.0	-49.30	285.32	1.68	-47.62
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767114	0	27	-1.0	-51.15	279.85	0.74	-50.41
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CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767116	0	30	-1.0	-48.39	289.81	1.67	-46.72
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)CC1F	REAL250004767118	0	27	-1.0	-53.63	273.18	0.97	-52.66
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COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)CC1	REAL250004767120	0	28	-1.0	-49.34	280.20	-0.85	-50.19
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CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767122	0	30	-1.0	-49.76	293.68	1.60	-48.16
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767123	0	26	-1.0	-43.40	264.03	0.24	-43.16
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CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004767130	0	29	-1.0	-43.65	282.93	0.74	-42.91
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CC(OCC1CCCO1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767527	0	39	-1.0	-58.66	331.80	2.02	-56.64
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CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCOCC1	REAL250004767551	0	35	-1.0	-48.98	286.94	1.13	-47.85
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COC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767590	0	38	-1.0	-55.95	332.69	1.73	-54.22
COC(=O)NCCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767591	0	35	-1.0	-49.25	313.05	-0.86	-50.11
CSC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)SC=C1	REAL250004767592	0	29	-1.0	-56.17	286.01	2.93	-53.24
O=C(CC1=CCCCC1)[N-]S(=O)(=O)CC1CC1	REAL250004767593	0	35	-1.0	-49.95	295.82	3.83	-46.12
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767594	0	39	-1.0	-49.01	318.15	3.86	-45.15
COC(=O)CSCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767595	0	34	-1.0	-48.64	319.91	2.77	-45.87
CCC(CC(=O)[N-]S(=O)(=O)CC1CC1)C(C)C	REAL250004767596	0	39	-1.0	-49.70	307.47	3.56	-46.14
O=C([N-]S(=O)(=O)CC1CC1)C1=CN=C(C2CC2)S1	REAL250004767597	0	31	-1.0	-51.23	296.82	2.49	-48.74
CN1N=NC2=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=CC=C21	REAL250004767598	0	33	-1.0	-55.23	301.49	1.48	-53.75
COC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1	REAL250004767599	0	38	-1.0	-52.78	317.55	2.76	-50.02
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC=C1F	REAL250004767600	0	31	-1.0	-48.89	284.23	3.72	-45.17
COC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C)=NN1C	REAL250004767601	0	35	-1.0	-56.04	317.16	0.04	-56.00
O=C(COCC1CCCO1)[N-]S(=O)(=O)CC1CC1	REAL250004767602	0	36	-1.0	-56.91	311.58	1.30	-55.61
O=C([N-]S(=O)(=O)CC1CC1)C1=COC2=CC=CC=C12	REAL250004767603	0	31	-1.0	-57.11	285.67	3.25	-53.86
O=C([N-]S(=O)(=O)CC1CC1)C1COC2=CC=CC=C21	REAL250004767604	0	33	-1.0	-50.23	291.76	2.58	-47.65
COC(=O)N[C@H](C(=O)[N-]S(=O)(=O)CC1CC1)C(C)C	REAL250004767605	0	38	-1.0	-46.13	321.08	0.03	-46.10
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1C	REAL250004767606	0	38	-1.0	-53.09	328.87	4.00	-49.09
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)CC1CC1	REAL250004767607	0	36	-1.0	-51.53	307.98	2.13	-49.40
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767608	0	33	-1.0	-62.91	305.06	-1.06	-63.97
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767609	0	31	-1.0	-53.88	280.10	1.29	-52.59
CSC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004767610	0	29	-1.0	-51.15	283.35	2.10	-49.05
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767611	0	37	-1.0	-49.72	317.69	4.88	-44.84
CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004767612	0	31	-1.0	-52.52	283.48	1.59	-50.93
COC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004767613	0	30	-1.0	-45.96	279.56	-2.29	-48.25
O=C(CCCN1C=CC=CC1=O)[N-]S(=O)(=O)CC1CC1	REAL250004767614	0	37	-1.0	-60.61	326.64	3.48	-57.13
O=C(CC1=CC=C(Cl)N=C1)[N-]S(=O)(=O)CC1CC1	REAL250004767615	0	30	-1.0	-47.37	291.64	2.24	-45.13
O=C([N-]S(=O)(=O)CC1CC1)C1=CN2C=NN=C2C=C1	REAL250004767616	0	30	-1.0	-46.56	278.56	4.31	-42.25
CNC(=O)C1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC1	REAL250004767617	0	35	-1.0	-49.37	300.43	0.61	-48.76
CC1CCCCC1OCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767618	0	41	-1.0	-52.45	336.20	4.15	-48.30
CC(C)NC(=O)CCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767619	0	40	-1.0	-59.85	343.15	1.36	-58.49
O=C(CC1CCOCC1)[N-]S(=O)(=O)CC1CC1	REAL250004767620	0	35	-1.0	-48.14	290.84	1.46	-46.68
CCC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767621	0	40	-1.0	-49.11	333.48	6.16	-42.95
COC(=O)NC(C(=O)[N-]S(=O)(=O)CC1CC1)C(C)C	REAL250004767622	0	38	-1.0	-45.20	318.31	0.34	-44.86
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)CC1CC1	REAL250004767623	0	30	-1.0	-50.84	285.63	1.43	-49.41
CC1=NN=C2C=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=CN12	REAL250004767624	0	33	-1.0	-46.76	300.41	4.14	-42.62
CSCC(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767625	0	31	-1.0	-46.96	283.07	2.42	-44.54
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1F	REAL250004767626	0	34	-1.0	-50.60	301.90	4.15	-46.45
O=C([N-]S(=O)(=O)CC1CC1)C1=NC=CC2=CC=CC=C21	REAL250004767627	0	33	-1.0	-58.94	294.25	3.31	-55.63
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767628	0	37	-1.0	-59.53	322.52	0.56	-58.97
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C)=C1	REAL250004767629	0	35	-1.0	-51.60	302.98	2.95	-48.65
O=C(CCC(=O)C1=CC=CC=C1)[N-]S(=O)(=O)CC1CC1	REAL250004767630	0	36	-1.0	-49.45	321.57	4.23	-45.22
O=C([N-]S(=O)(=O)CC1CC1)C1CC2=CC=CC=C21	REAL250004767631	0	32	-1.0	-51.79	284.98	4.16	-47.63
CC1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004767632	0	37	-1.0	-50.69	302.94	3.78	-46.91
CC1=CC=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004767633	0	33	-1.0	-63.04	303.22	5.16	-57.88
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=CO1	REAL250004767634	0	33	-1.0	-55.17	294.28	-0.37	-55.54
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767635	0	37	-1.0	-51.08	324.29	2.72	-48.36
CC(CC(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC(F)=C1	REAL250004767636	0	37	-1.0	-48.26	321.18	4.87	-43.39
CC1=NC(CCC(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004767637	0	33	-1.0	-51.10	307.58	2.13	-48.97
CC(=CC(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1C	REAL250004767638	0	38	-1.0	-50.96	327.41	5.42	-45.54
O=C(COC1CCOCC1)[N-]S(=O)(=O)CC1CC1	REAL250004767639	0	36	-1.0	-52.82	307.59	1.11	-51.71
CCCCC(CC)CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767640	0	42	-1.0	-48.77	333.47	4.67	-44.10
O=C(CC1CCC2=CC=CC=C21)[N-]S(=O)(=O)CC1CC1	REAL250004767641	0	38	-1.0	-49.61	321.37	5.35	-44.26
CC1CCCC(OCC(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004767642	0	41	-1.0	-53.72	335.16	4.21	-49.51
CC1=CC=CC=C1C(C)CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767643	0	40	-1.0	-48.77	332.21	5.35	-43.42
O=C([N-]S(=O)(=O)CC1CC1)C1CSC2=CC=CC=C21	REAL250004767644	0	33	-1.0	-51.37	302.56	4.39	-46.98
O=C([N-]S(=O)(=O)CC1CC1)C1CCSCC1	REAL250004767645	0	32	-1.0	-47.41	281.49	2.90	-44.51
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004767646	0	34	-1.0	-59.78	301.43	2.04	-57.74
CC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767647	0	43	-1.0	-49.89	338.88	5.07	-44.82
CC1CCC(CC(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004767648	0	40	-1.0	-49.62	313.57	4.24	-45.38
CC1=NOC(COCC(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004767649	0	33	-1.0	-55.21	305.99	-0.52	-55.73
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767650	0	40	-1.0	-50.28	322.45	4.50	-45.78
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767651	0	43	-1.0	-49.77	338.72	5.76	-44.01
O=C(CCC1CCCCO1)[N-]S(=O)(=O)CC1CC1	REAL250004767652	0	38	-1.0	-50.20	315.93	2.53	-47.67
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767653	0	41	-1.0	-52.60	341.04	4.40	-48.20
CC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767654	0	41	-1.0	-52.84	333.36	4.15	-48.69
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767655	0	35	-1.0	-45.90	304.56	2.25	-43.65
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767656	0	45	-1.0	-48.82	360.73	6.27	-42.55
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767657	0	38	-1.0	-53.68	319.80	3.61	-50.07
COC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004767658	0	38	-1.0	-50.42	326.36	3.42	-47.00
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C(C)C)=N1	REAL250004767659	0	38	-1.0	-46.70	324.72	3.04	-43.66
O=C([N-]S(=O)(=O)CC1CC1)C1CC2CCC1O2	REAL250004767660	0	33	-1.0	-54.71	278.07	1.07	-53.64
COC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)SC(C)=C1	REAL250004767661	0	32	-1.0	-61.27	298.77	2.94	-58.33
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004767662	0	35	-1.0	-65.13	313.99	1.31	-63.82
O=C([N-]S(=O)(=O)CC1CC1)C1(C2=CC=CC(F)=C2)CC1	REAL250004767663	0	35	-1.0	-48.89	307.47	5.50	-43.39
CCC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=NN1CC	REAL250004767664	0	36	-1.0	-55.44	311.83	1.14	-54.30
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC(F)=C1	REAL250004767665	0	34	-1.0	-47.52	303.27	4.18	-43.34
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=NN1C	REAL250004767666	0	30	-1.0	-54.70	273.49	-0.29	-54.99
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CS1	REAL250004767667	0	31	-1.0	-49.39	288.83	3.33	-46.06
O=C([N-]S(=O)(=O)CC1CC1)C1(C2=CC=CC=C2F)CC1	REAL250004767668	0	35	-1.0	-57.66	313.98	4.91	-52.75
O=C([N-]S(=O)(=O)CC1CC1)C1=CC2=C(C=CO2)S1	REAL250004767669	0	28	-1.0	-53.32	276.25	2.27	-51.05
CC(CC1=CC=CC=C1F)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767670	0	37	-1.0	-53.19	324.42	4.92	-48.27
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004767671	0	37	-1.0	-51.13	318.27	4.79	-46.34
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CSC=C1	REAL250004767672	0	31	-1.0	-49.15	287.93	3.15	-46.00
CSC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1	REAL250004767673	0	35	-1.0	-53.31	319.71	4.57	-48.74
CCOC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC=N1	REAL250004767674	0	34	-1.0	-51.25	306.77	0.67	-50.58
CCC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=CO1	REAL250004767675	0	30	-1.0	-54.48	274.29	-1.00	-55.48
CCCCSCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767676	0	37	-1.0	-46.29	329.12	4.32	-41.97
CC(C)(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767677	0	40	-1.0	-50.33	332.92	5.21	-45.12
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)CC1CC1	REAL250004767678	0	38	-1.0	-50.98	317.03	4.52	-46.46
CSCCCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767679	0	34	-1.0	-47.76	307.65	3.41	-44.35
CN1C=CC2=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=CC=C21	REAL250004767680	0	35	-1.0	-63.39	309.07	4.74	-58.65
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767681	0	40	-1.0	-59.67	344.02	1.33	-58.34
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004767682	0	30	-1.0	-60.66	290.53	2.37	-58.29
CC1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=C2C=CC=CN12	REAL250004767683	0	34	-1.0	-68.95	305.53	3.96	-64.99
CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C(C)C)=N1	REAL250004767684	0	40	-1.0	-54.89	343.07	3.45	-51.44
O=C(CCCOC1=CC=CN=C1)[N-]S(=O)(=O)CC1CC1	REAL250004767685	0	37	-1.0	-51.47	326.18	2.22	-49.25
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004767686	0	37	-1.0	-50.59	296.41	3.58	-47.01
O=C([N-]S(=O)(=O)CC1CC1)C1=C2C=CC=CN2N=C1	REAL250004767687	0	31	-1.0	-60.19	284.44	2.69	-57.50
O=C([N-]S(=O)(=O)CC1CC1)C1CCCCCCC1	REAL250004767688	0	40	-1.0	-51.10	303.45	4.04	-47.06
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CO1	REAL250004767689	0	31	-1.0	-52.45	280.77	2.81	-49.64
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004767690	0	31	-1.0	-50.45	285.37	3.75	-46.70
CC1CCC(CCC(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004767691	0	38	-1.0	-50.82	319.30	2.45	-48.37
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)S1	REAL250004767692	0	33	-1.0	-50.19	308.60	2.35	-47.84
CCCCCCC(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767693	0	42	-1.0	-49.37	344.59	5.02	-44.35
O=C([N-]S(=O)(=O)CC1CC1)C1=CN=C2C=CSC2=C1	REAL250004767694	0	30	-1.0	-50.98	289.21	2.47	-48.51
O=C(CCC1CCOCC1)[N-]S(=O)(=O)CC1CC1	REAL250004767695	0	38	-1.0	-49.65	313.26	2.20	-47.45
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004767696	0	34	-1.0	-53.78	302.69	3.64	-50.14
O=C(CCCC1CCCC1)[N-]S(=O)(=O)CC1CC1	REAL250004767697	0	40	-1.0	-48.89	327.13	4.77	-44.12
CN1N=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1C1CC1	REAL250004767698	0	35	-1.0	-60.87	311.70	2.67	-58.20
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767699	0	30	-1.0	-50.02	268.76	1.87	-48.15
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC(F)=C1Cl	REAL250004767700	0	28	-1.0	-52.44	275.94	3.54	-48.90
CCCCCC(C)CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767701	0	42	-1.0	-48.07	340.87	4.93	-43.14
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCC1	REAL250004767702	0	37	-1.0	-50.30	301.90	3.77	-46.53
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(F)=C1	REAL250004767703	0	31	-1.0	-58.17	283.51	3.75	-54.42
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767704	0	28	-1.0	-52.13	265.61	2.53	-49.60
CC(C)C(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1	REAL250004767705	0	40	-1.0	-50.26	331.37	5.95	-44.31
O=C(CC1=CC(F)=CC=C1F)[N-]S(=O)(=O)CC1CC1	REAL250004767706	0	31	-1.0	-49.66	291.80	3.71	-45.95
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)S1	REAL250004767707	0	26	-1.0	-45.64	270.36	2.53	-43.11
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004767708	0	31	-1.0	-54.33	279.78	2.39	-51.94
CC(C)(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767709	0	38	-1.0	-51.67	317.48	4.18	-47.49
NC(=O)CN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=N1	REAL250004767710	0	31	-1.0	-64.39	294.00	-3.73	-68.12
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004767711	0	34	-1.0	-53.08	314.60	3.81	-49.27
C=CCOCCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767712	0	35	-1.0	-50.41	309.85	2.00	-48.41
O=C([N-]S(=O)(=O)CC1CC1)C1CC1C1CCCCC1	REAL250004767713	0	41	-1.0	-51.64	333.92	5.28	-46.36
CC(C)CC(=O)NCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767714	0	40	-1.0	-55.16	339.25	1.11	-54.05
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC2=CN=CC=C21	REAL250004767715	0	33	-1.0	-57.33	293.35	3.45	-53.88
O=C(CCC(F)(F)F)[N-]S(=O)(=O)CC1CC1	REAL250004767716	0	27	-1.0	-43.50	259.55	1.78	-41.72
O=C(CC1CCCCCC1)[N-]S(=O)(=O)CC1CC1	REAL250004767717	0	40	-1.0	-49.91	311.04	4.24	-45.67
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CN(C)N=C1	REAL250004767718	0	34	-1.0	-54.16	301.67	1.94	-52.22
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767719	0	42	-1.0	-50.57	339.08	4.64	-45.93
O=C(CCC1=COC=C1)[N-]S(=O)(=O)CC1CC1	REAL250004767720	0	31	-1.0	-49.81	282.07	2.36	-47.45
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767721	0	39	-1.0	-50.92	309.02	3.57	-47.35
O=C(CCC1CCCOC1)[N-]S(=O)(=O)CC1CC1	REAL250004767722	0	38	-1.0	-48.50	313.18	2.20	-46.30
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767723	0	30	-1.0	-55.83	269.44	1.75	-54.08
CN1N=CC2=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=CN=C21	REAL250004767724	0	33	-1.0	-49.40	302.03	2.16	-47.24
O=C(CCOC1CCOCC1)[N-]S(=O)(=O)CC1CC1	REAL250004767725	0	39	-1.0	-47.07	328.54	0.94	-46.13
CC1(C)C(C(=O)[N-]S(=O)(=O)CC2CC2)C1(C)C	REAL250004767726	0	37	-1.0	-51.24	302.47	3.74	-47.50
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C(F)C=C1F	REAL250004767727	0	31	-1.0	-51.68	288.79	3.78	-47.90
CC1=NOC(C(F)F)=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767728	0	30	-1.0	-48.00	289.85	1.93	-46.07
O=C(CCC1CCOC1)[N-]S(=O)(=O)CC1CC1	REAL250004767729	0	35	-1.0	-50.08	295.37	1.40	-48.68
N#CC1=CSC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004767730	0	26	-1.0	-49.52	269.68	2.34	-47.18
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004767731	0	37	-1.0	-49.80	318.71	3.04	-46.76
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=NN1C	REAL250004767732	0	37	-1.0	-60.48	320.84	2.41	-58.07
COC1=CSC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004767733	0	29	-1.0	-51.97	279.24	1.28	-50.69
CC(=O)N1CCC(C)(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004767734	0	38	-1.0	-59.17	319.74	1.63	-57.54
CC(C)CCCCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767735	0	42	-1.0	-48.45	344.98	5.02	-43.43
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004767736	0	34	-1.0	-49.22	304.00	3.34	-45.88
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004767737	0	31	-1.0	-53.95	285.58	-0.36	-54.31
O=C(COC1CCOC1)[N-]S(=O)(=O)CC1CC1	REAL250004767738	0	33	-1.0	-51.09	289.92	0.28	-50.81
O=C([N-]S(=O)(=O)CC1CC1)C1CC12CCCC2	REAL250004767739	0	35	-1.0	-51.63	292.93	3.87	-47.76
O=C([N-]S(=O)(=O)CC1CC1)C1CC(F)(F)C1	REAL250004767740	0	28	-1.0	-44.67	259.89	2.08	-42.59
CN1N=C2CCCCC2=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767741	0	38	-1.0	-51.82	317.73	3.57	-48.25
COCCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC1	REAL250004767742	0	41	-1.0	-50.08	329.27	3.38	-46.70
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767743	0	39	-1.0	-52.05	306.45	3.27	-48.78
COCCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC1	REAL250004767744	0	38	-1.0	-52.27	319.72	2.05	-50.22
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004767745	0	40	-1.0	-53.30	336.16	5.59	-47.71
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC(Cl)=C1F	REAL250004767746	0	28	-1.0	-55.93	278.29	3.57	-52.36
O=C(CC1=CC=C(F)C=C1F)[N-]S(=O)(=O)CC1CC1	REAL250004767747	0	31	-1.0	-48.77	291.80	3.70	-45.07
O=C(CC1=CC=C(F)C(F)=C1)[N-]S(=O)(=O)CC1CC1	REAL250004767748	0	31	-1.0	-46.61	292.65	3.72	-42.89
O=C(CC1=C(F)C=CC=C1F)[N-]S(=O)(=O)CC1CC1	REAL250004767749	0	31	-1.0	-54.04	290.56	3.66	-50.38
O=C([N-]S(=O)(=O)CC1CC1)C1CC1CC1=CC=CC=C1	REAL250004767750	0	38	-1.0	-50.76	327.65	5.80	-44.96
O=C(CC1=CC=CC(F)=C1F)[N-]S(=O)(=O)CC1CC1	REAL250004767751	0	31	-1.0	-52.84	291.68	3.70	-49.14
CC(C)CC(C)OCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767752	0	43	-1.0	-47.22	355.23	3.54	-43.68
O=C(CC1CCCCO1)[N-]S(=O)(=O)CC1CC1	REAL250004767753	0	35	-1.0	-52.93	294.04	2.48	-50.45
CCN(CC)C(=O)CCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767754	0	40	-1.0	-49.97	339.08	2.81	-47.16
COC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC=C1F	REAL250004767755	0	32	-1.0	-48.84	293.25	2.38	-46.46
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004767756	0	31	-1.0	-50.57	295.69	4.18	-46.39
O=C([N-]S(=O)(=O)CC1CC1)C1=NN(C2CCCC2)C=C1	REAL250004767757	0	38	-1.0	-58.73	324.17	3.33	-55.40
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC1	REAL250004767758	0	43	-1.0	-50.91	330.39	5.10	-45.81
CCCCCC(C(=O)[N-]S(=O)(=O)CC1CC1)C(C)C	REAL250004767759	0	45	-1.0	-49.16	355.10	6.05	-43.11
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=NN1C1CCCC1	REAL250004767760	0	38	-1.0	-50.22	321.11	4.14	-46.08
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767761	0	34	-1.0	-49.93	298.20	2.79	-47.14
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)CC1CC1	REAL250004767762	0	30	-1.0	-49.78	274.77	1.82	-47.96
CCOCCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC1	REAL250004767763	0	41	-1.0	-52.24	341.60	3.01	-49.23
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004767764	0	40	-1.0	-50.52	316.07	4.06	-46.46
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767765	0	34	-1.0	-52.40	291.81	4.34	-48.06
O=C([N-]S(=O)(=O)CC1CC1)C1CCNC(=O)C1	REAL250004767766	0	32	-1.0	-49.26	278.93	-0.82	-50.08
CCC(CC)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767767	0	40	-1.0	-50.30	336.72	4.31	-45.99
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004767768	0	32	-1.0	-45.77	292.91	0.00	-45.77
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767769	0	30	-1.0	-50.34	268.84	1.83	-48.51
CC(C)OC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004767770	0	37	-1.0	-49.07	321.98	2.08	-46.99
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004767771	0	31	-1.0	-48.25	296.93	1.75	-46.50
CC1=CC(F)=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1F	REAL250004767772	0	31	-1.0	-53.17	288.79	3.79	-49.38
CCC(CC)N1C=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004767773	0	40	-1.0	-59.71	338.54	3.40	-56.31
CC(C)OC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC=N1	REAL250004767774	0	37	-1.0	-51.73	326.91	1.60	-50.13
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004767775	0	34	-1.0	-51.40	312.28	-0.56	-51.96
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004767776	0	36	-1.0	-57.31	313.52	2.96	-54.35
CCCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC2CC2)=C1C	REAL250004767777	0	40	-1.0	-54.67	346.06	3.31	-51.36
O=C([N-]S(=O)(=O)CC1CC1)C1=CN=CC(F)=C1	REAL250004767778	0	27	-1.0	-46.53	258.95	1.30	-45.23
CCCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC1	REAL250004767779	0	37	-1.0	-53.03	307.54	3.75	-49.28
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004767780	0	30	-1.0	-51.23	273.98	1.89	-49.34
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC=C1Cl	REAL250004767781	0	31	-1.0	-49.38	292.98	4.11	-45.27
CC1CCC(CC(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004767782	0	37	-1.0	-49.41	303.67	3.84	-45.57
CC1CCC(=CC(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004767783	0	35	-1.0	-52.28	296.19	3.83	-48.45
O=C(CNC(=O)C1=CC=CC=C1)[N-]S(=O)(=O)CC1CC1	REAL250004767784	0	35	-1.0	-48.01	314.28	1.42	-46.59
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)CC1CC1	REAL250004767785	0	30	-1.0	-52.36	275.33	1.82	-50.54
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)CC1CC1	REAL250004767785	1	30	-1.0	-54.45	275.94	1.42	-53.03
O=C(CC1CCSCC1)[N-]S(=O)(=O)CC1CC1	REAL250004767786	0	35	-1.0	-47.25	299.64	3.53	-43.72
CCOC(CC(=O)[N-]S(=O)(=O)CC1CC1)C(C)C	REAL250004767787	0	40	-1.0	-51.12	327.45	3.27	-47.85
O=C(CN1C=C(C2CC2)N=N1)[N-]S(=O)(=O)CC1CC1	REAL250004767788	0	34	-1.0	-57.14	305.88	1.82	-55.32
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004767789	0	31	-1.0	-54.86	281.51	2.36	-52.50
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767790	0	33	-1.0	-46.57	291.72	1.93	-44.64
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767791	0	35	-1.0	-48.69	304.12	4.13	-44.56
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2SC=CC2=C1	REAL250004767792	0	31	-1.0	-52.33	294.42	4.39	-47.94
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C(C2CC2)S1	REAL250004767793	0	32	-1.0	-53.17	300.41	4.26	-48.91
O=C([N-]S(=O)(=O)CC1CC1)C1=CC(F)=CC(Cl)=C1	REAL250004767794	0	28	-1.0	-45.88	280.70	3.60	-42.28
CCC1CCC(C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004767795	0	35	-1.0	-54.37	298.20	2.68	-51.69
CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC1	REAL250004767796	0	37	-1.0	-50.23	295.61	4.32	-45.91
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC1	REAL250004767797	0	40	-1.0	-51.22	316.57	4.37	-46.85
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1F	REAL250004767798	0	31	-1.0	-59.24	282.42	3.71	-55.53
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767799	0	33	-1.0	-55.65	287.40	2.43	-53.22
O=C([N-]S(=O)(=O)CC1CC1)C(C1CC1)C1CC1	REAL250004767800	0	35	-1.0	-48.89	298.09	4.63	-44.26
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767801	0	35	-1.0	-49.82	314.10	2.63	-47.19
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=NN1CC(C)C	REAL250004767802	0	40	-1.0	-52.81	333.53	3.12	-49.69
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=C1	REAL250004767803	0	30	-1.0	-56.56	274.84	1.77	-54.79
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004767804	0	31	-1.0	-52.22	282.60	2.56	-49.66
O=C(CSCC(F)(F)F)[N-]S(=O)(=O)CC1CC1	REAL250004767805	0	28	-1.0	-48.65	283.36	2.38	-46.27
CCCC(C(=O)[N-]S(=O)(=O)CC1CC1)C(C)C	REAL250004767806	0	39	-1.0	-48.72	312.10	4.49	-44.23
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC(C)=C1F	REAL250004767807	0	34	-1.0	-49.38	304.53	4.35	-45.03
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767808	0	35	-1.0	-55.14	302.16	4.36	-50.78
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767809	0	31	-1.0	-49.42	290.32	4.15	-45.27
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767810	0	34	-1.0	-58.16	304.43	1.74	-56.42
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767811	0	31	-1.0	-57.57	282.57	0.83	-56.74
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004767812	0	34	-1.0	-48.11	306.51	0.68	-47.43
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004767813	0	43	-1.0	-50.08	338.00	4.89	-45.19
CN(CC(=O)[N-]S(=O)(=O)CC1CC1)C(=O)C1CC1	REAL250004767814	0	35	-1.0	-58.01	308.26	2.20	-55.81
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767815	0	39	-1.0	-49.25	317.67	4.70	-44.55
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1Cl	REAL250004767816	0	31	-1.0	-54.44	288.82	4.07	-50.37
CC1(CC(=O)[N-]S(=O)(=O)CC2CC2)CCCCC1	REAL250004767817	0	40	-1.0	-48.08	307.71	4.03	-44.05
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=CC=C21	REAL250004767818	0	34	-1.0	-62.55	305.87	4.35	-58.20
O=C([N-]S(=O)(=O)CC1CC1)C1SCCS1	REAL250004767819	0	27	-1.0	-51.72	264.82	2.33	-49.39
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCOCC1	REAL250004767820	0	38	-1.0	-48.67	307.33	1.91	-46.76
CN(CC(=O)[N-]S(=O)(=O)CC1CC1)CC1=CC=CC=C1	REAL250004767821	0	39	-1.0	-49.90	330.42	2.65	-47.25
C=CC(CC(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1	REAL250004767822	0	38	-1.0	-48.26	329.24	5.39	-42.87
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC2CC2)=C1F	REAL250004767823	0	31	-1.0	-61.96	291.89	3.54	-58.42
O=C([N-]S(=O)(=O)CC1CC1)C1CSCCS1	REAL250004767824	0	30	-1.0	-49.80	283.75	2.66	-47.14
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004767825	0	34	-1.0	-49.24	304.85	3.27	-45.97
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C(C)(C)C)=N1	REAL250004767826	0	40	-1.0	-51.30	330.92	2.96	-48.34
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CN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C(F)F)=N1	REAL250004767830	0	31	-1.0	-54.84	289.81	1.50	-53.34
COCCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004767831	0	35	-1.0	-51.16	306.49	1.66	-49.50
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=N1	REAL250004767832	0	33	-1.0	-53.10	299.99	0.84	-52.26
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CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767834	0	31	-1.0	-47.27	279.98	3.71	-43.56
CC(C)OC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004767835	0	37	-1.0	-54.26	327.58	1.48	-52.78
CCC(SC)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767836	0	31	-1.0	-51.72	281.26	2.29	-49.43
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CC(C)C1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)S1	REAL250004767838	0	33	-1.0	-50.79	307.88	2.17	-48.62
CC1(OCC(=O)[N-]S(=O)(=O)CC2CC2)CCC1	REAL250004767839	0	35	-1.0	-53.13	297.11	2.65	-50.48
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CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004767844	0	36	-1.0	-50.55	312.64	3.08	-47.47
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CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767847	0	31	-1.0	-47.60	290.31	4.16	-43.44
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CCCC1CC(C(=O)[N-]S(=O)(=O)CC2CC2)CCO1	REAL250004767856	0	41	-1.0	-49.54	330.53	2.97	-46.57
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CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004767859	0	33	-1.0	-52.41	298.79	3.44	-48.97
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CC(=O)CCCCCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767861	0	41	-1.0	-52.42	350.50	4.42	-48.00
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(F)=C1	REAL250004767862	0	33	-1.0	-59.16	304.81	3.57	-55.59
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CN(CC(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1	REAL250004767889	0	36	-1.0	-51.85	310.48	3.85	-48.00
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COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767893	0	34	-1.0	-58.06	304.17	1.44	-56.62
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CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CN=C1	REAL250004767895	0	36	-1.0	-49.76	307.64	2.73	-47.03
CCCC(CCC)CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767896	0	42	-1.0	-49.47	333.47	4.66	-44.81
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CCCC(=CC(=O)[N-]S(=O)(=O)CC1CC1)CCC	REAL250004767898	0	40	-1.0	-50.37	332.67	4.90	-45.47
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CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767900	0	36	-1.0	-48.27	295.93	2.64	-45.63
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CSC(C)CCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767903	0	34	-1.0	-50.01	302.40	3.16	-46.85
COC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1C	REAL250004767904	0	38	-1.0	-52.82	331.06	3.93	-48.89
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(=O)N1	REAL250004767905	0	34	-1.0	-67.23	297.95	1.49	-65.74
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C)=N1	REAL250004767906	0	32	-1.0	-46.06	285.79	1.57	-44.49
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004767907	0	30	-1.0	-51.09	274.65	-1.06	-52.15
CN1C=NN(CC(=O)[N-]S(=O)(=O)CC2CC2)C1=O	REAL250004767908	0	31	-1.0	-62.93	288.54	2.07	-60.86
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767909	0	37	-1.0	-51.00	314.03	4.64	-46.36
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C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767911	0	35	-1.0	-63.84	315.66	3.03	-60.81
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CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767913	0	34	-1.0	-54.16	301.58	2.00	-52.16
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=NN1C(C)C	REAL250004767914	0	37	-1.0	-53.14	319.92	2.73	-50.41
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767915	0	24	-1.0	-42.45	251.75	1.79	-40.66
CC1=CC(C)=CC(C=CC(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004767916	0	38	-1.0	-52.60	332.67	5.44	-47.16
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CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767921	0	36	-1.0	-56.29	313.87	3.52	-52.77
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1F	REAL250004767922	0	32	-1.0	-61.60	291.40	2.37	-59.23
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004767923	0	40	-1.0	-51.11	316.07	4.04	-47.07
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COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767929	0	32	-1.0	-45.90	290.00	-1.38	-47.28
CC(C)(C)SCCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767930	0	40	-1.0	-50.20	342.49	4.61	-45.59
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CC(C(=O)[N-]S(=O)(=O)CC1CC1)=C1CCCC1	REAL250004767933	0	35	-1.0	-53.63	293.26	3.97	-49.66
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CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)CC3CC3)=CC2=N1	REAL250004767936	0	33	-1.0	-54.63	303.48	2.11	-52.52
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CC1=NSC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004767975	0	27	-1.0	-45.98	259.65	1.15	-44.83
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CC(C)OC1=CN=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004767993	0	36	-1.0	-49.47	322.36	-0.41	-49.88
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CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCCC1	REAL250004768008	0	37	-1.0	-50.86	295.44	3.47	-47.39
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NC(=O)C1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004768015	0	38	-1.0	-51.51	311.30	-0.38	-51.89
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CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768026	0	37	-1.0	-50.58	303.11	3.74	-46.84
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CCC1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=CO1	REAL250004768049	0	30	-1.0	-53.77	278.28	-1.06	-54.83
CCOC1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=CO1	REAL250004768050	0	31	-1.0	-52.02	289.59	-2.64	-54.66
O=C([N-]S(=O)(=O)CC1CC1)C1CCCCS1(=O)=O	REAL250004768051	0	34	-1.0	-65.74	300.21	-0.05	-65.79
C[C@H](OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768052	0	38	-1.0	-54.03	334.39	4.64	-49.39
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CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC(Cl)=N1	REAL250004768054	0	30	-1.0	-46.39	291.20	2.28	-44.11
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CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768057	0	45	0.0	-39.93	359.23	5.07	-34.86
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768057	1	45	0.0	-39.91	359.23	5.07	-34.84
CCCCCCN(C)CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768057	1	44	-1.0	-48.59	357.39	2.81	-45.78
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768058	0	38	-1.0	-61.12	319.28	2.99	-58.13
CC1CCCC1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768059	0	37	-1.0	-49.92	304.01	3.81	-46.11
O=C(CCC(=O)C1=CC=CC=N1)[N-]S(=O)(=O)CC1CC1	REAL250004768060	0	35	-1.0	-53.41	318.05	2.59	-50.82
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1	REAL250004768061	0	34	-1.0	-50.74	296.85	4.12	-46.62
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004768062	0	33	-1.0	-49.14	302.23	-1.33	-50.47
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CCC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CN(C)C1=O	REAL250004768064	0	37	-1.0	-47.98	324.61	3.22	-44.76
O=C(CC1CC1(Cl)Cl)[N-]S(=O)(=O)CC1CC1	REAL250004768065	0	28	-1.0	-48.37	282.30	3.17	-45.20
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768066	0	33	-1.0	-57.74	296.50	2.39	-55.35
O=C([N-]S(=O)(=O)CC1CC1)C1=CC2=C(C=N1)CCCC2	REAL250004768067	0	37	-1.0	-57.21	316.14	3.60	-53.61
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768068	0	32	-1.0	-49.96	291.99	3.86	-46.10
O=C([N-]S(=O)(=O)CC1CC1)C1CCCC(F)(F)C1	REAL250004768069	0	34	-1.0	-48.37	293.22	3.28	-45.09
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1C#N	REAL250004768070	0	32	-1.0	-51.95	297.52	3.91	-48.04
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=CN=C21	REAL250004768071	0	32	-1.0	-62.65	295.54	0.82	-61.83
CCOCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004768072	0	35	-1.0	-54.10	302.84	2.82	-51.28
CC1CC(C)C(C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004768073	0	35	-1.0	-54.70	291.49	2.79	-51.91
O=C(COC1=CSC=C1)[N-]S(=O)(=O)CC1CC1	REAL250004768074	0	29	-1.0	-51.29	279.67	2.37	-48.92
CCC1CCCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768075	0	40	-1.0	-50.21	316.43	4.33	-45.88
O=C([N-]S(=O)(=O)CC1CC1)C1CC1C1=CC=CC(F)=C1	REAL250004768076	0	35	-1.0	-52.75	306.25	4.87	-47.88
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768077	0	39	-1.0	-51.53	312.01	3.56	-47.97
O=C([N-]S(=O)(=O)CC1CC1)C1(C(F)F)CCCCC1	REAL250004768078	0	37	-1.0	-47.79	305.86	3.64	-44.15
O=C([N-]S(=O)(=O)CC1CC1)C1CC[NH+](C2CC2)CC1	REAL250004768079	0	41	0.0	-56.83	325.89	4.18	-52.65
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1C[C@@H]1C(F)F	REAL250004768080	0	28	-1.0	-49.62	263.06	2.30	-47.32
O=C(CC1=CC=C(Cl)S1)[N-]S(=O)(=O)CC1CC1	REAL250004768081	0	28	-1.0	-45.92	287.20	3.33	-42.59
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C2CC2)=N1	REAL250004768082	0	36	-1.0	-47.95	316.52	3.24	-44.71
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768083	0	31	-1.0	-50.04	287.42	4.07	-45.97
O=C([N-]S(=O)(=O)CC1CC1)C1CCCOCC1	REAL250004768084	0	35	-1.0	-48.97	284.67	1.29	-47.68
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768085	0	30	-1.0	-56.56	284.37	1.30	-55.26
CN1C=C2C(=N1)CCCC2C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768086	0	38	-1.0	-52.30	319.87	3.24	-49.06
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C(C#N)O1	REAL250004768087	0	29	-1.0	-43.90	279.00	2.22	-41.68
O=C(CC1CCC(F)(F)C1)[N-]S(=O)(=O)CC1CC1	REAL250004768088	0	34	-1.0	-46.52	296.28	3.42	-43.10
O=C(CCCC1CCOCC1)[N-]S(=O)(=O)CC1CC1	REAL250004768089	0	41	-1.0	-49.02	334.75	2.97	-46.05
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC(C2CCC2)=C1	REAL250004768090	0	38	-1.0	-55.12	323.28	5.59	-49.53
COC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CN(C)N=C1	REAL250004768091	0	35	-1.0	-56.25	315.79	1.39	-54.86
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC=C1C	REAL250004768092	0	36	-1.0	-49.83	315.06	4.13	-45.70
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CC1=NC(CC(=O)[N-]S(=O)(=O)CC2CC2)=C(C)S1	REAL250004768095	0	33	-1.0	-53.60	305.41	1.97	-51.63
CC1=CSC(CCC(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768096	0	33	-1.0	-49.50	307.92	2.11	-47.39
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1CC1)[NH+](C)C	REAL250004768097	0	39	0.0	-38.77	300.80	3.21	-35.56
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1CC1)N(C)C	REAL250004768097	1	38	-1.0	-47.62	301.58	0.90	-46.72
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CC(C)C(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CN=C1	REAL250004768099	0	39	-1.0	-51.67	326.37	4.11	-47.56
CCC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=CO1	REAL250004768100	0	31	-1.0	-52.95	279.78	2.46	-50.49
CC1C(C(=O)[N-]S(=O)(=O)CC2CC2)C1C1=CC=CC=C1	REAL250004768101	0	38	-1.0	-52.34	323.68	5.44	-46.90
CC(C)(CC(=O)[N-]S(=O)(=O)CC1CC1)C(F)(F)F	REAL250004768102	0	33	-1.0	-41.22	288.06	2.66	-38.56
O=C([N-]S(=O)(=O)CC1CC1)C1=NN(CC(F)F)C=C1	REAL250004768103	0	31	-1.0	-58.00	295.69	1.83	-56.17
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CN1N=CC2=C1CC(C(=O)[N-]S(=O)(=O)CC1CC1)CC2	REAL250004768107	0	38	-1.0	-49.12	322.00	2.98	-46.14
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CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=CN1C	REAL250004768109	0	32	-1.0	-58.93	281.92	2.97	-55.96
CC1=NC2=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=CC=C2O1	REAL250004768110	0	33	-1.0	-55.51	301.14	0.69	-54.82
CC1=NC2=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=CC=C2O1	REAL250004768111	0	33	-1.0	-65.66	300.74	0.89	-64.77
CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCOCC1	REAL250004768112	0	41	-1.0	-51.16	318.95	2.24	-48.92
CC1COCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768113	0	35	-1.0	-49.73	289.74	1.27	-48.46
O=C([N-]S(=O)(=O)CC1CC1)C1CC2CCCC(C2)C1	REAL250004768114	0	41	-1.0	-51.67	316.47	4.55	-47.12
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=NS1	REAL250004768115	0	27	-1.0	-54.31	264.49	1.18	-53.13
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=CO1	REAL250004768116	0	34	-1.0	-53.72	299.77	3.08	-50.64
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768117	0	33	-1.0	-51.19	295.47	2.64	-48.55
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C(Cl)N=C1	REAL250004768118	0	27	-1.0	-45.45	269.39	1.66	-43.79
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768119	0	36	-1.0	-56.44	309.04	3.41	-53.03
O=C([N-]S(=O)(=O)CC1CC1)C1=COC(C2CC2)=N1	REAL250004768120	0	31	-1.0	-54.20	288.26	-0.24	-54.44
CSC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC1	REAL250004768121	0	32	-1.0	-49.02	289.10	2.98	-46.04
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004768122	0	30	-1.0	-47.95	285.09	1.58	-46.37
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CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004768124	0	34	-1.0	-59.70	305.57	2.88	-56.82
O=C([N-]S(=O)(=O)CC1CC1)C1CCC(=O)C2=CC=CN21	REAL250004768125	0	35	-1.0	-45.58	304.61	3.42	-42.16
O=C(CCOCC(F)F)[N-]S(=O)(=O)CC1CC1	REAL250004768126	0	31	-1.0	-49.15	288.46	0.98	-48.17
O=C([N-]S(=O)(=O)CC1CC1)C(F)CC1CCCCC1	REAL250004768127	0	40	-1.0	-48.00	326.46	4.57	-43.43
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768128	0	36	-1.0	-46.34	306.76	2.92	-43.42
COC1CCCC(CC(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004768129	0	41	-1.0	-47.84	332.21	2.85	-44.99
O=C([N-]S(=O)(=O)CC1CC1)C1CC2=CC=C(F)C=C21	REAL250004768130	0	32	-1.0	-49.69	291.54	4.25	-45.44
O=C(CC1OCCCO1)[N-]S(=O)(=O)CC1CC1	REAL250004768131	0	33	-1.0	-50.98	285.25	0.96	-50.02
CC(C)CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768132	0	40	-1.0	-53.30	331.05	5.58	-47.72
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC=N1	REAL250004768133	0	30	-1.0	-50.22	274.32	1.86	-48.36
CCOC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768134	0	37	-1.0	-58.64	326.03	2.36	-56.28
CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C(F)F	REAL250004768135	0	30	-1.0	-45.98	269.98	2.02	-43.96
CC(C)(C)N1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=N1	REAL250004768136	0	36	-1.0	-54.03	317.10	1.17	-52.86
CC1CCC(OCC(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004768137	0	41	-1.0	-53.72	335.16	4.20	-49.52
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1C#N	REAL250004768138	0	29	-1.0	-51.35	280.33	0.80	-50.55
COC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC1	REAL250004768139	0	35	-1.0	-50.37	289.47	1.45	-48.92
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768140	0	33	-1.0	-57.71	298.62	3.84	-53.87
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768141	0	34	-1.0	-62.81	302.35	2.15	-60.66
CN1C=C(C(=O)CCC(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004768142	0	36	-1.0	-51.85	326.57	2.10	-49.75
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768143	0	37	-1.0	-50.63	307.23	3.22	-47.41
NC(=O)C1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004768144	0	35	-1.0	-52.60	314.48	0.39	-52.21
CC(C)(C)OC(=O)CCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768145	0	39	-1.0	-47.04	330.30	3.44	-43.60
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768146	0	30	-1.0	-49.00	280.43	-2.26	-51.26
O=C([N-]S(=O)(=O)CC1CC1)C1=C(Cl)OC=C1	REAL250004768147	0	25	-1.0	-51.57	254.97	1.48	-50.09
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(Cl)=C1	REAL250004768148	0	31	-1.0	-53.61	291.49	4.16	-49.45
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CC2)N=C1	REAL250004768149	0	34	-1.0	-55.34	302.98	1.24	-54.10
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768150	0	40	0.0	-68.28	335.91	4.93	-63.35
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2OC(=O)NC2=C1	REAL250004768151	0	31	-1.0	-47.55	289.32	0.53	-47.02
CCOC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC1	REAL250004768152	0	38	-1.0	-50.99	311.37	2.39	-48.60
NC(=O)CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=CO1	REAL250004768153	0	32	-1.0	-59.18	296.06	-1.48	-60.66
CC[C@H](C)[C@H](NC(C)=O)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768154	0	40	-1.0	-47.86	328.51	1.13	-46.73
O=C([N-]S(=O)(=O)CC1CC1)C1=C2CCCC2=CO1	REAL250004768155	0	32	-1.0	-56.49	285.38	2.84	-53.65
O=C([N-]S(=O)(=O)CC1CC1)C1=C2CCOCC2=CO1	REAL250004768156	0	33	-1.0	-55.22	291.90	0.95	-54.27
CCC1OCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768157	0	35	-1.0	-47.81	297.22	1.52	-46.29
CC1=CN=C(COCC(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004768158	0	34	-1.0	-57.47	311.83	-0.58	-58.05
COCC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)S1	REAL250004768159	0	31	-1.0	-51.23	299.31	-0.17	-51.40
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768160	0	32	-1.0	-51.22	283.85	0.97	-50.25
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=C(C(C)C)O1	REAL250004768161	0	36	-1.0	-54.22	317.09	0.32	-53.90
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768162	0	42	-1.0	-48.45	339.65	4.64	-43.81
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768163	0	40	-1.0	-50.59	331.25	2.56	-48.03
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004768164	0	28	-1.0	-53.59	270.57	2.70	-50.89
CC(C)OC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768165	0	37	-1.0	-58.87	324.56	2.67	-56.20
O=C([N-]S(=O)(=O)CC1CC1)C1CCCC2CCCCC21	REAL250004768166	0	44	-1.0	-50.60	332.72	5.19	-45.41
CC1=COC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1C	REAL250004768167	0	31	-1.0	-53.80	279.24	2.24	-51.56
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004768168	0	35	-1.0	-52.10	307.84	4.97	-47.13
O=C([N-]S(=O)(=O)CC1CC1)C(C1CCC1)C1CCC1	REAL250004768169	0	41	-1.0	-50.63	330.70	5.56	-45.07
O=C([N-]S(=O)(=O)CC1CC1)C1=C(Cl)C=CS1	REAL250004768170	0	25	-1.0	-51.75	262.45	2.43	-49.32
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C(C(C)C)O1	REAL250004768171	0	37	-1.0	-52.57	322.46	3.92	-48.65
O=C(CC1=COC2=CC=CC=C12)[N-]S(=O)(=O)CC1CC1	REAL250004768172	0	34	-1.0	-53.62	307.86	3.96	-49.66
CN1N=CC=C1COCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768173	0	35	-1.0	-55.13	315.25	1.57	-53.56
COCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC1	REAL250004768174	0	35	-1.0	-53.77	296.37	2.06	-51.71
CC1=NC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768175	0	30	-1.0	-45.55	285.68	2.25	-43.30
CCCC1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=CO1	REAL250004768176	0	33	-1.0	-53.24	299.78	-0.29	-53.53
O=C([N-]S(=O)(=O)CC1CC1)C1=COC(CC2CC2)=N1	REAL250004768177	0	34	-1.0	-53.39	309.89	0.50	-52.89
O=C([N-]S(=O)(=O)CC1CC1)C1=CN2C=[NH+]C=C2C=C1	REAL250004768178	0	32	0.0	-58.75	287.99	4.91	-53.84
O=C([N-]S(=O)(=O)CC1CC1)C1=CN2C=NC=C2C=C1	REAL250004768178	1	31	-1.0	-48.78	284.57	4.40	-44.38
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768179	0	31	-1.0	-54.71	284.15	2.36	-52.35
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=NC2=CC=NC=C21	REAL250004768180	0	32	-1.0	-51.18	288.72	1.53	-49.65
COC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCOCC1	REAL250004768181	0	36	-1.0	-46.46	292.16	-0.45	-46.91
COCC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)SC=N1	REAL250004768182	0	31	-1.0	-52.56	294.37	-0.31	-52.87
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CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC2CC2)OC=C1	REAL250004768184	0	34	-1.0	-54.94	298.77	2.90	-52.04
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768185	0	34	-1.0	-47.63	300.14	2.87	-44.76
COCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768186	0	35	-1.0	-57.02	313.75	0.32	-56.70
CN1N=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1Cl	REAL250004768187	0	28	-1.0	-53.34	277.41	1.03	-52.31
O=C([N-]S(=O)(=O)CC1CC1)C1=CC2=CC=NC=C2S1	REAL250004768188	0	30	-1.0	-49.91	290.52	2.59	-47.32
CC1(C=CC(=O)[N-]S(=O)(=O)CC2CC2)CCOCC1	REAL250004768189	0	39	-1.0	-52.01	317.56	2.28	-49.73
O=C([N-]S(=O)(=O)CC1CC1)C1=CN=C2CCCCN12	REAL250004768190	0	35	-1.0	-55.04	299.50	3.34	-51.70
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=NC=C1C(N)=O	REAL250004768191	0	34	-1.0	-54.52	304.37	-1.43	-55.95
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC=CCC1	REAL250004768192	0	35	-1.0	-49.81	290.33	3.41	-46.40
CC1CC2=CC=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=C2O1	REAL250004768193	0	36	-1.0	-63.31	313.63	4.47	-58.84
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C(C)C)=N1	REAL250004768194	0	39	-1.0	-50.98	328.87	3.93	-47.05
O=C([N-]S(=O)(=O)CC1CC1)C1=CN(CC2CC2)N=N1	REAL250004768195	0	34	-1.0	-53.47	309.84	1.65	-51.82
O=C([N-]S(=O)(=O)CC1CC1)C1=CC2=CC=CN=C2S1	REAL250004768196	0	30	-1.0	-54.01	290.52	2.46	-51.55
O=C([N-]S(=O)(=O)CC1CC1)C1=CC2=CC=NC=C2C=C1	REAL250004768197	0	33	-1.0	-53.12	298.55	3.51	-49.61
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C2=C1CCC2	REAL250004768198	0	38	-1.0	-56.85	319.65	5.46	-51.39
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=CS1	REAL250004768199	0	28	-1.0	-52.16	266.86	2.63	-49.53
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=NN1C(C)C	REAL250004768200	0	37	-1.0	-61.33	322.94	2.71	-58.62
CN1N=CC(CCC(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768201	0	33	-1.0	-50.28	298.19	0.57	-49.71
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768202	0	33	-1.0	-43.18	290.70	3.51	-39.67
O=C(CC1CCC2CC21)[N-]S(=O)(=O)CC1CC1	REAL250004768203	0	35	-1.0	-49.29	293.33	3.97	-45.32
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768204	0	34	-1.0	-53.47	306.77	4.31	-49.16
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768205	0	36	-1.0	-48.87	317.63	3.27	-45.60
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)CC1CC1	REAL250004768206	0	32	-1.0	-46.87	290.97	2.42	-44.45
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)OC(C(C)C)=N1	REAL250004768207	0	36	-1.0	-50.84	316.95	0.30	-50.54
CC(C)CC(CC(C)C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768208	0	45	-1.0	-49.37	351.76	5.74	-43.63
O=C(CCCC(=O)C1CC1)[N-]S(=O)(=O)CC1CC1	REAL250004768209	0	36	-1.0	-57.50	317.23	3.68	-53.82
CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCC1	REAL250004768210	0	37	-1.0	-51.46	298.98	3.52	-47.94
O=C([N-]S(=O)(=O)CC1CC1)C1CC12CCSCC2	REAL250004768211	0	36	-1.0	-48.40	306.10	4.13	-44.27
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC2CC2)SC=N1	REAL250004768212	0	33	-1.0	-50.69	302.03	1.99	-48.70
CC1=NC2=CC=NN2C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768213	0	33	-1.0	-47.46	295.70	3.21	-44.25
O=C(CSC(F)F)[N-]S(=O)(=O)CC1CC1	REAL250004768214	0	25	-1.0	-47.73	256.14	1.46	-46.27
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)CC2CC2)N=N1	REAL250004768215	0	32	-1.0	-52.85	299.94	0.15	-52.70
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768216	0	37	-1.0	-51.24	312.14	4.14	-47.10
O=C(CCC1CCC(=O)N1)[N-]S(=O)(=O)CC1CC1	REAL250004768217	0	35	-1.0	-53.01	303.65	0.08	-52.93
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CC2)CC1C	REAL250004768218	0	40	-1.0	-50.90	313.10	4.03	-46.87
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768219	0	33	-1.0	-47.77	288.96	1.29	-46.48
COC1COCCC1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768220	0	39	-1.0	-49.00	322.49	0.53	-48.47
CCCC1CCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768221	0	40	-1.0	-51.90	326.57	4.56	-47.34
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1Cl	REAL250004768222	0	28	-1.0	-49.89	275.69	1.04	-48.85
CC(C)(CCC(=O)[N-]S(=O)(=O)CC1CC1)[N+](=O)[O-]	REAL250004768223	0	35	-1.0	-51.25	302.96	2.64	-48.61
CC(C)(C)C(=O)CCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768224	0	41	-1.0	-57.08	343.49	3.92	-53.16
N#CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004768225	0	26	-1.0	-49.08	269.35	2.43	-46.65
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC2=C1CCCC2	REAL250004768226	0	38	-1.0	-55.60	314.47	5.45	-50.15
COC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768227	0	38	-1.0	-52.75	325.85	4.05	-48.70
O=C([N-]S(=O)(=O)CC1CC1)C1=COC2=C1C(=O)CCC2	REAL250004768228	0	34	-1.0	-70.63	302.21	3.93	-66.70
CCC1CCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768229	0	37	-1.0	-51.67	303.82	3.81	-47.86
O=C(C=CC1CCOC1)[N-]S(=O)(=O)CC1CC1	REAL250004768230	0	33	-1.0	-52.12	289.61	1.31	-50.81
O=C([N-]S(=O)(=O)CC1CC1)C1=NN2CCCC2=C1	REAL250004768231	0	32	-1.0	-62.59	285.25	1.53	-61.06
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768232	0	37	-1.0	-51.49	296.73	3.86	-47.63
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C(C#N)N1	REAL250004768233	0	30	-1.0	-49.13	283.04	1.62	-47.51
O=C([N-]S(=O)(=O)CC1CC1)C1=C2CCCN2N=C1	REAL250004768234	0	32	-1.0	-56.09	285.74	1.51	-54.58
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768235	0	33	-1.0	-56.38	283.39	2.41	-53.97
CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)CC1CC1)C(C)(C)C	REAL250004768236	0	40	-1.0	-46.58	324.58	1.62	-44.96
O=C([N-]S(=O)(=O)CC1CC1)C1(C(F)(F)F)CCC1	REAL250004768237	0	31	-1.0	-46.84	281.12	3.01	-43.83
CN1C=CC(CCC(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768238	0	34	-1.0	-54.01	304.15	2.10	-51.91
CCN1N=C(C)C(CC(=O)[N-]S(=O)(=O)CC2CC2)=C1C	REAL250004768239	0	40	-1.0	-53.76	343.64	3.26	-50.50
CC1=C(CC(=O)[N-]S(=O)(=O)CC2CC2)C=NN1C	REAL250004768240	0	34	-1.0	-52.84	300.21	1.80	-51.04
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768241	0	31	-1.0	-48.41	290.26	2.14	-46.27
CC1=CC(C=CC(=O)[N-]S(=O)(=O)CC2CC2)=CC=C1F	REAL250004768242	0	35	-1.0	-49.45	316.55	4.81	-44.64
COC1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004768243	0	38	-1.0	-49.47	308.02	1.97	-47.50
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768244	0	30	-1.0	-51.80	278.11	-0.11	-51.91
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768245	0	33	-1.0	-56.43	295.58	-2.40	-58.83
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C2CC2)=NO1	REAL250004768246	0	34	-1.0	-50.26	310.18	3.38	-46.88
O=C([N-]S(=O)(=O)CC1CC1)C1=NC2=NC=CN=C2C=C1	REAL250004768247	0	31	-1.0	-59.00	289.51	0.42	-58.58
CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768248	0	36	-1.0	-63.06	316.17	3.15	-59.91
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C(C)(F)F	REAL250004768249	0	30	-1.0	-54.65	268.02	2.04	-52.61
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768250	0	30	-1.0	-45.49	273.32	0.63	-44.86
CC1=NC(C(C)C)=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768251	0	39	-1.0	-50.33	328.94	3.65	-46.68
CC1=NC(C2CC2)=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768252	0	37	-1.0	-50.39	318.58	3.86	-46.53
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=CC=C21	REAL250004768253	0	34	-1.0	-62.55	305.87	4.35	-58.20
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768254	0	33	-1.0	-52.18	296.70	0.45	-51.73
O=C(CCN1C=NC=CC1=O)[N-]S(=O)(=O)CC1CC1	REAL250004768255	0	33	-1.0	-53.50	300.12	2.40	-51.10
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004768256	0	30	-1.0	-59.47	291.37	2.48	-56.99
O=C([N-]S(=O)(=O)CC1CC1)C(F)=C1CCCC1	REAL250004768257	0	32	-1.0	-49.91	281.38	3.26	-46.65
O=C([N-]S(=O)(=O)CC1CC1)C1CC2CCC1CC2	REAL250004768258	0	38	-1.0	-51.08	298.25	3.97	-47.11
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=NN2C=C1	REAL250004768259	0	34	-1.0	-60.84	305.72	3.33	-57.51
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=CN1C(C)C	REAL250004768260	0	38	-1.0	-58.34	322.82	4.41	-53.93
O=C([N-]S(=O)(=O)CC1CC1)C(F)=CC1CCCCC1	REAL250004768261	0	38	-1.0	-48.09	321.89	4.56	-43.53
CC1=CSC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768262	0	28	-1.0	-52.40	270.38	2.61	-49.79
O=C(CC1=CNC2=CN=CC=C12)[N-]S(=O)(=O)CC1CC1	REAL250004768263	0	34	-1.0	-53.82	306.57	1.90	-51.92
O=C([N-]S(=O)(=O)CC1CC1)C1=NC=CC=C1Cl	REAL250004768264	0	27	-1.0	-55.93	265.94	1.60	-54.33
O=C([N-]S(=O)(=O)CC1CC1)C1=C(C2CC2)OC=N1	REAL250004768265	0	31	-1.0	-56.20	284.58	-0.21	-56.41
O=C([N-]S(=O)(=O)CC1CC1)C1=C(F)C=CS1	REAL250004768266	0	25	-1.0	-56.54	253.84	2.00	-54.54
COCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768267	0	37	-1.0	-49.59	307.38	1.53	-48.06
O=C([N-]S(=O)(=O)CC1CC1)C1=C2OCCCN2N=C1	REAL250004768268	0	33	-1.0	-60.45	293.59	0.25	-60.20
COC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC1	REAL250004768269	0	35	-1.0	-53.95	287.91	2.94	-51.01
COC1CCCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768270	0	38	-1.0	-52.19	311.06	3.20	-48.99
CC1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=C(C)O1	REAL250004768271	0	30	-1.0	-54.44	276.37	-1.01	-55.45
O=C([N-]S(=O)(=O)CC1CC1)C1=CC(F)=CC=C1Cl	REAL250004768272	0	28	-1.0	-49.23	276.49	3.56	-45.67
CN1C=NN(CCC(=O)[N-]S(=O)(=O)CC2CC2)C1=O	REAL250004768273	0	34	-1.0	-59.19	309.56	2.57	-56.62
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)CC1CC1	REAL250004768274	0	32	-1.0	-53.87	291.30	1.60	-52.27
O=C([N-]S(=O)(=O)CC1CC1)C1=CC2=CN=CC=C2O1	REAL250004768275	0	30	-1.0	-50.51	281.85	1.57	-48.94
O=C(CCC1=CN=CS1)[N-]S(=O)(=O)CC1CC1	REAL250004768276	0	30	-1.0	-47.90	286.09	1.64	-46.26
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=N1	REAL250004768277	0	33	-1.0	-53.50	297.26	0.60	-52.90
CC(C)(CC(=O)[N-]S(=O)(=O)CC1CC1)C1CC1	REAL250004768278	0	37	-1.0	-46.89	296.82	3.67	-43.22
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CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768352	0	42	-1.0	-49.24	334.61	5.24	-44.00
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CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC(=O)CC1	REAL250004768355	0	36	-1.0	-46.21	297.95	2.56	-43.65
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CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=C1C	REAL250004768362	0	33	-1.0	-57.84	292.73	2.30	-55.54
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CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768368	0	34	-1.0	-55.77	306.43	1.69	-54.08
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CCCN1CC(C(=O)[N-]S(=O)(=O)CC2CC2)CC1=O	REAL250004768373	0	38	-1.0	-46.60	325.84	2.26	-44.34
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COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004768375	0	33	-1.0	-46.46	308.27	1.85	-44.61
CC1=CC(Cl)=NC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768376	0	30	-1.0	-45.14	285.65	2.28	-42.86
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C2CCC2)=N1	REAL250004768377	0	38	-1.0	-55.68	327.57	3.34	-52.34
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CCCC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=CN1	REAL250004768379	0	35	-1.0	-58.42	305.04	2.86	-55.56
COC(CC(C)C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768380	0	37	-1.0	-51.07	312.71	2.71	-48.36
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CC(C(=O)[N-]S(=O)(=O)CC1CC1)C(=O)OC(C)(C)C	REAL250004768383	0	39	-1.0	-55.06	327.18	4.02	-51.04
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CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=C1	REAL250004768385	0	39	-1.0	-55.06	329.89	3.41	-51.65
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768386	0	31	-1.0	-50.21	278.73	3.68	-46.53
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CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC1(F)F	REAL250004768388	0	28	-1.0	-49.84	261.04	2.25	-47.59
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COC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768390	0	33	-1.0	-58.67	308.56	1.79	-56.88
CC1=C(Cl)C(C(=O)[N-]S(=O)(=O)CC2CC2)=NN1C	REAL250004768391	0	31	-1.0	-59.59	295.49	1.63	-57.96
CN1CC(C(=O)[N-]S(=O)(=O)CC2CC2)CCC1=O	REAL250004768392	0	35	-1.0	-46.30	298.38	1.15	-45.15
CCN1CC(C(=O)[N-]S(=O)(=O)CC2CC2)CCC1=O	REAL250004768393	0	38	-1.0	-46.06	320.07	2.16	-43.90
CC(CC(=O)[N-]S(=O)(=O)CC1CC1)N1C=CC=N1	REAL250004768394	0	34	-1.0	-48.32	296.87	2.01	-46.31
CC1=C2OC=C(C(=O)[N-]S(=O)(=O)CC3CC3)C2=CC=C1	REAL250004768395	0	34	-1.0	-57.31	307.09	3.92	-53.39
CC1CCCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768396	0	37	-1.0	-48.98	291.76	3.49	-45.49
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=N1	REAL250004768397	0	34	-1.0	-52.57	312.80	1.40	-51.17
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O=C([N-]S(=O)(=O)CC1CC1)C1CCCC(F)C1	REAL250004768399	0	34	-1.0	-50.30	288.47	3.25	-47.05
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC1(F)Cl	REAL250004768400	0	28	-1.0	-49.02	270.48	2.60	-46.42
C=CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCOCC1	REAL250004768401	0	39	-1.0	-47.88	313.97	2.90	-44.98
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768402	0	31	-1.0	-50.47	287.70	0.00	-50.47
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004768403	0	38	-1.0	-50.60	311.60	4.23	-46.37
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(CCC2)C1	REAL250004768404	0	35	-1.0	-50.60	295.51	3.76	-46.84
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768405	0	31	-1.0	-57.25	283.13	0.46	-56.79
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768406	0	31	-1.0	-60.39	282.72	1.54	-58.85
O=C(C=CC1CCCC1)[N-]S(=O)(=O)CC1CC1	REAL250004768407	0	35	-1.0	-51.50	298.83	3.89	-47.61
O=C([N-]S(=O)(=O)CC1CC1)C1=CN2CCCCC2=C1	REAL250004768408	0	36	-1.0	-61.30	308.52	4.20	-57.10
COCC1(CC(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004768409	0	35	-1.0	-49.44	303.62	1.69	-47.75
CN1N=C(C2CC2)N=C1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768410	0	37	-1.0	-54.22	328.50	3.05	-51.17
O=C([N-]S(=O)(=O)CC1CC1)C1CCC2=NC=NC=C2C1	REAL250004768411	0	36	-1.0	-47.40	309.90	3.25	-44.15
CC1(CC(=O)[N-]S(=O)(=O)CC2CC2)CC1(F)Cl	REAL250004768412	0	31	-1.0	-43.31	290.38	3.15	-40.16
O=C(CC1=C2C=CC=CN2N=C1)[N-]S(=O)(=O)CC1CC1	REAL250004768413	0	34	-1.0	-56.54	307.68	3.40	-53.14
CC1CCN2N=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=C2C1	REAL250004768414	0	38	-1.0	-54.62	321.77	2.93	-51.69
O=C([N-]S(=O)(=O)CC1CC1)C1=COC2=CC=C(F)C=C12	REAL250004768415	0	31	-1.0	-56.92	292.08	3.31	-53.61
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768416	0	37	-1.0	-49.68	317.96	3.56	-46.12
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768417	0	35	-1.0	-49.92	312.34	2.39	-47.53
O=C([N-]S(=O)(=O)CC1CC1)C1CCCCC1C1CC1	REAL250004768418	0	41	-1.0	-49.69	327.51	5.08	-44.61
O=C([N-]S(=O)(=O)CC1CC1)C1=NN2CCOCC2=C1	REAL250004768419	0	33	-1.0	-59.29	294.15	-0.09	-59.38
CC(C)=CCCC(C)CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768420	0	43	-1.0	-48.06	350.06	5.38	-42.68
CN1C=CC(CC(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768421	0	31	-1.0	-58.83	281.96	1.38	-57.45
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C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=N1	REAL250004768423	0	31	-1.0	-53.39	291.28	0.63	-52.76
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CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768425	0	40	-1.0	-51.37	329.83	4.56	-46.81
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC2=CC=CC=C21	REAL250004768426	0	38	-1.0	-51.85	321.60	5.15	-46.70
COC(=O)C12CC(C(=O)[N-]S(=O)(=O)CC3CC3)(C1)C2	REAL250004768427	0	35	-1.0	-49.97	313.49	3.18	-46.79
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768428	0	37	-1.0	-53.77	320.27	2.66	-51.11
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C(C(F)F)N=C1	REAL250004768429	0	30	-1.0	-48.73	285.67	2.15	-46.58
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768430	0	40	-1.0	-55.52	333.71	5.34	-50.18
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC(C2CC2)=C1	REAL250004768431	0	35	-1.0	-55.13	306.75	5.11	-50.02
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2OCCOC2=N1	REAL250004768432	0	33	-1.0	-56.90	297.88	-0.99	-57.89
O=C(CCCC1=CC=C(F)C=C1)[N-]S(=O)(=O)CC1CC1	REAL250004768433	0	37	-1.0	-49.22	329.24	5.26	-43.96
CC1=NN(CC(=O)[N-]S(=O)(=O)CC2CC2)C(=O)N1C	REAL250004768434	0	34	-1.0	-63.60	309.55	1.92	-61.68
O=C(CC1OCC2=CC=CC=C21)[N-]S(=O)(=O)CC1CC1	REAL250004768435	0	36	-1.0	-54.84	314.41	3.60	-51.24
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004768436	0	29	-1.0	-50.49	272.96	1.39	-49.10
O=C(CCC1CCCCCC1)[N-]S(=O)(=O)CC1CC1	REAL250004768437	0	43	-1.0	-48.78	333.28	4.99	-43.79
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004768438	0	34	-1.0	-55.61	301.90	0.84	-54.77
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768439	0	34	-1.0	-50.66	299.42	3.00	-47.66
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768440	0	34	-1.0	-54.34	301.23	4.12	-50.22
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768441	0	34	-1.0	-52.07	299.36	3.00	-49.07
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768442	0	32	-1.0	-52.93	287.01	3.20	-49.73
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004768443	0	37	-1.0	-50.27	302.93	3.78	-46.49
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CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=CN1	REAL250004768445	0	35	-1.0	-58.74	303.63	2.66	-56.08
O=C(C=CC1CCCCCC1)[N-]S(=O)(=O)CC1CC1	REAL250004768446	0	41	-1.0	-50.89	328.82	4.94	-45.95
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O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004768449	0	36	-1.0	-51.03	293.43	3.89	-47.14
CC(CC(=O)[N-]S(=O)(=O)CC1CC1)N1C=CN=C1	REAL250004768450	0	34	-1.0	-44.52	297.50	3.52	-41.00
CCN1C=CC(CC(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768451	0	34	-1.0	-59.08	303.50	2.23	-56.85
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768452	0	31	-1.0	-58.99	288.26	2.04	-56.95
O=C(CC1=CN2CCCCC2=N1)[N-]S(=O)(=O)CC1CC1	REAL250004768453	0	38	-1.0	-62.76	322.93	3.91	-58.85
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768454	0	31	-1.0	-53.71	296.88	2.29	-51.42
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768455	0	37	-1.0	-58.66	316.05	0.38	-58.28
O=C([N-]S(=O)(=O)CC1CC1)C1CC1C1CCCC1	REAL250004768456	0	38	-1.0	-52.83	310.82	4.48	-48.35
COC(CC(=O)[N-]S(=O)(=O)CC1CC1)C(F)(F)F	REAL250004768457	0	31	-1.0	-44.69	287.92	1.46	-43.23
CSCC1(CC(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004768458	0	35	-1.0	-48.83	312.97	3.75	-45.08
O=C([N-]S(=O)(=O)CC1CC1)C12CC3CC(C(=O)N1)C2C3	REAL250004768459	0	37	-1.0	-50.61	306.25	0.54	-50.07
NC(=O)C1=NN(CC(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004768460	0	31	-1.0	-61.77	292.80	-1.55	-63.32
CC(C)(C)N1N=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768461	0	35	-1.0	-54.48	312.97	0.66	-53.82
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004768462	0	44	-1.0	-49.82	349.85	5.76	-44.06
COC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC=C1C#N	REAL250004768463	0	33	-1.0	-47.73	307.18	2.73	-45.00
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CC3CC3)N=CN2C=C1	REAL250004768464	0	34	-1.0	-68.97	305.52	4.78	-64.19
N#CC1(CC(=O)[N-]S(=O)(=O)CC2CC2)CCCCC1	REAL250004768465	0	38	-1.0	-54.67	312.62	3.52	-51.15
CC(C)(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768466	0	33	-1.0	-44.09	288.02	2.71	-41.38
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768467	0	35	-1.0	-50.89	304.79	3.27	-47.62
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768468	0	36	-1.0	-52.81	296.05	2.32	-50.49
CC(=CC(=O)[N-]S(=O)(=O)CC1CC1)C(C)(C)C	REAL250004768469	0	37	-1.0	-51.13	303.51	3.52	-47.61
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CC2CC2)N=N1	REAL250004768470	0	31	-1.0	-57.54	290.58	0.68	-56.86
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768471	0	38	-1.0	-46.37	325.49	0.90	-45.47
CCCCCC1=NNC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768472	0	40	-1.0	-47.46	346.57	2.99	-44.47
CC1=CC([N+](=O)[O-])=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768473	0	32	-1.0	-52.62	303.54	2.41	-50.21
O=C(CN1C=C(C2CC2)C=N1)[N-]S(=O)(=O)CC1CC1	REAL250004768474	0	35	-1.0	-54.78	311.47	3.18	-51.60
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC2=C1COCC2	REAL250004768475	0	36	-1.0	-55.13	305.67	3.09	-52.04
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(CC2(F)F)C1	REAL250004768476	0	32	-1.0	-45.43	292.17	3.45	-41.98
CC(=CC(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CO1	REAL250004768477	0	32	-1.0	-50.31	289.42	2.94	-47.37
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=NN1C(F)F	REAL250004768478	0	28	-1.0	-51.80	267.70	1.59	-50.21
O=C([N-]S(=O)(=O)CC1CC1)C1=C(C2=NOC=C2)OC=N1	REAL250004768479	0	30	-1.0	-66.01	285.22	-1.04	-67.05
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768480	0	37	-1.0	-55.00	314.58	4.68	-50.32
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004768481	0	37	-1.0	-48.82	318.83	2.61	-46.21
O=C([N-]S(=O)(=O)CC1CC1)C1CCCC2CC21	REAL250004768482	0	35	-1.0	-51.56	288.62	3.74	-47.82
O=C(CCCC1=CC=CN=C1)[N-]S(=O)(=O)CC1CC1	REAL250004768483	0	36	-1.0	-51.38	317.66	3.41	-47.97
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C(CF)C=C1	REAL250004768484	0	31	-1.0	-53.81	285.54	3.84	-49.97
COC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCOC1	REAL250004768485	0	36	-1.0	-50.20	305.85	1.07	-49.13
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2COCCC2=C1	REAL250004768486	0	36	-1.0	-55.04	311.30	3.12	-51.92
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)CC1CC1	REAL250004768487	0	31	-1.0	-49.77	285.08	3.10	-46.67
COCCCOCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768488	0	38	-1.0	-47.32	330.62	0.53	-46.79
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768489	0	34	-1.0	-51.74	307.64	0.93	-50.81
CC1=C(CC(=O)[N-]S(=O)(=O)CC2CC2)OC=C1	REAL250004768490	0	31	-1.0	-51.78	281.24	2.38	-49.40
O=C([N-]S(=O)(=O)CC1CC1)C1=CN=C2CCCN12	REAL250004768491	0	32	-1.0	-57.34	285.35	2.42	-54.92
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768492	0	36	-1.0	-48.13	306.65	3.42	-44.71
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(N)=N1	REAL250004768493	0	31	-1.0	-45.91	279.58	0.05	-45.86
O=C([N-]S(=O)(=O)CC1CC1)C1=C2CCCCN2C=C1	REAL250004768494	0	36	-1.0	-61.02	305.65	4.15	-56.87
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C(C2CC2)C=C1	REAL250004768495	0	35	-1.0	-53.44	306.75	5.12	-48.32
COC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCC1	REAL250004768496	0	38	-1.0	-51.96	316.21	3.38	-48.58
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768497	0	38	-1.0	-52.18	325.65	5.49	-46.69
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COC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCCC1	REAL250004768499	0	41	-1.0	-52.73	333.36	3.86	-48.87
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768500	0	34	-1.0	-48.81	300.10	3.10	-45.71
CC1CC2=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=CC=C2O1	REAL250004768501	0	36	-1.0	-53.04	314.43	3.60	-49.44
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(C1)CCCCC2	REAL250004768502	0	41	-1.0	-50.94	326.32	4.82	-46.12
COCC1=CSC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768503	0	32	-1.0	-53.87	304.04	1.67	-52.20
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768504	0	35	-1.0	-54.59	290.27	2.74	-51.85
CC(CC(=O)[N-]S(=O)(=O)CC1CC1)C1CCCO1	REAL250004768505	0	38	-1.0	-49.90	309.94	2.22	-47.68
O=C([N-]S(=O)(=O)CC1CC1)C1=NOC2=C1COCC2	REAL250004768506	0	32	-1.0	-54.37	287.51	0.51	-53.86
O=C([N-]S(=O)(=O)CC1CC1)C1=CN(C2CC2)N=N1	REAL250004768507	0	31	-1.0	-53.89	286.73	0.75	-53.14
O=C([N-]S(=O)(=O)CC1CC1)C1CCC2C(C1)C2(F)F	REAL250004768508	0	35	-1.0	-51.66	298.65	3.89	-47.77
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004768509	0	31	-1.0	-47.01	282.59	2.79	-44.22
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CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCCO1	REAL250004768605	0	41	-1.0	-53.30	324.95	3.58	-49.72
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CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC(F)(F)CC1	REAL250004768625	0	37	-1.0	-50.13	306.06	3.57	-46.56
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768626	0	34	-1.0	-46.54	291.64	2.36	-44.18
COCCN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004768627	0	35	-1.0	-50.76	317.15	0.64	-50.12
COC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1C	REAL250004768628	0	38	-1.0	-54.72	322.96	3.68	-51.04
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COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768630	0	31	-1.0	-62.79	280.90	1.52	-61.27
CC1CC(C(=O)[N-]S(=O)(=O)CC2CC2)C(C)O1	REAL250004768631	0	35	-1.0	-47.94	292.18	1.35	-46.59
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CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C)=N1	REAL250004768634	0	34	-1.0	-53.98	301.62	2.15	-51.83
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CCOC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCOC1	REAL250004768637	0	39	-1.0	-50.91	327.71	2.02	-48.89
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C(C)C(C)(C)C	REAL250004768638	0	42	-1.0	-49.48	315.52	3.74	-45.74
O=C(C=CCCC1=CC=CC=C1)[N-]S(=O)(=O)CC1CC1	REAL250004768639	0	38	-1.0	-51.09	336.00	5.80	-45.29
CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCNC1=O	REAL250004768640	0	35	-1.0	-50.05	290.83	0.01	-50.04
COC1=CN=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(F)=C1	REAL250004768641	0	31	-1.0	-57.06	287.46	0.46	-56.60
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004768642	0	37	-1.0	-48.29	319.22	2.98	-45.31
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CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768644	0	30	-1.0	-56.71	278.55	1.82	-54.89
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768645	0	30	-1.0	-44.64	275.20	1.80	-42.84
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004768646	0	39	-1.0	-52.17	333.00	3.29	-48.88
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CCCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)S1	REAL250004768649	0	34	-1.0	-52.45	313.56	4.31	-48.14
CCOCCCCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768650	0	40	-1.0	-50.39	339.94	2.99	-47.40
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CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C2CC2)=N1	REAL250004768652	0	38	-1.0	-55.90	333.13	3.72	-52.18
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CCOC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCC1	REAL250004768656	0	41	-1.0	-52.88	338.00	4.26	-48.62
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768657	0	35	-1.0	-51.87	299.54	4.11	-47.76
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CCN1N=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1C	REAL250004768659	0	34	-1.0	-53.02	299.31	2.03	-50.99
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CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=NN1CCC#N	REAL250004768661	0	35	-1.0	-52.81	320.16	2.52	-50.29
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CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CC2)N=C1	REAL250004768663	0	36	-1.0	-55.76	316.31	3.39	-52.37
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CSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768665	0	30	-1.0	-55.28	286.64	0.45	-54.83
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CC1=NC=C(CC(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004768667	0	30	-1.0	-52.06	277.35	-0.80	-52.86
CN1CCC(CC(=O)[N-]S(=O)(=O)CC2CC2)C1=O	REAL250004768668	0	35	-1.0	-64.81	299.98	2.42	-62.39
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768669	0	40	-1.0	-52.74	316.25	4.16	-48.58
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CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)CC2CC2)S1	REAL250004768671	0	34	-1.0	-50.46	310.44	4.07	-46.39
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CCN1N=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1C1CC1	REAL250004768673	0	38	-1.0	-53.39	327.54	3.43	-49.96
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CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768680	0	31	-1.0	-50.85	277.27	-1.58	-52.43
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CC1=NOC(C2(C(=O)[N-]S(=O)(=O)CC3CC3)CC2)=C1	REAL250004768682	0	34	-1.0	-47.88	303.65	3.57	-44.31
CN1C=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC1=O	REAL250004768683	0	30	-1.0	-59.96	278.67	1.41	-58.55
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004768684	0	37	-1.0	-53.12	311.43	0.01	-53.11
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CC1(C)CCC(CC(=O)[N-]S(=O)(=O)CC2CC2)OC1	REAL250004768688	0	41	-1.0	-52.83	330.83	3.57	-49.26
CC(C)(CC(=O)[N-]S(=O)(=O)CC1CC1)CC(F)F	REAL250004768689	0	36	-1.0	-46.90	297.68	3.13	-43.77
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CCN1C=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1C	REAL250004768691	0	35	-1.0	-58.80	303.54	3.86	-54.94
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COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768697	0	34	-1.0	-58.53	297.23	2.43	-56.10
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CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=CO1	REAL250004768700	0	36	-1.0	-54.01	318.56	0.09	-53.92
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CC1(C)COC(CCC(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004768702	0	41	-1.0	-50.35	338.31	2.83	-47.52
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)CC3CC3)(C1)C2	REAL250004768703	0	41	-1.0	-52.00	340.84	4.99	-47.01
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CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768707	0	37	-1.0	-60.50	324.01	3.07	-57.43
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CC1(C)COC(CC(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004768709	0	38	-1.0	-54.46	316.66	2.75	-51.71
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768710	0	35	-1.0	-50.45	294.19	1.14	-49.31
O=C(CNC(=O)N1CCCC1)[N-]S(=O)(=O)CC1CC1	REAL250004768711	0	37	-1.0	-48.69	318.31	0.30	-48.39
CCN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768712	0	38	-1.0	-50.61	330.16	4.12	-46.49
CC1=CN2N=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=C2N=C1	REAL250004768713	0	33	-1.0	-65.12	302.55	2.50	-62.62
O=C(CC1CCC2(CCC2)O1)[N-]S(=O)(=O)CC1CC1	REAL250004768714	0	39	-1.0	-56.67	324.10	3.64	-53.03
C=C1CCC(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004768715	0	35	-1.0	-49.67	294.47	3.60	-46.07
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CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768718	0	35	-1.0	-53.23	301.93	3.06	-50.17
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CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768720	0	30	-1.0	-45.29	275.34	1.79	-43.50
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCO1	REAL250004768721	0	35	-1.0	-50.66	288.27	2.32	-48.34
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CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)CC2CC2)S1	REAL250004768723	0	33	-1.0	-50.51	306.19	2.11	-48.40
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CCN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768725	0	32	-1.0	-52.01	299.62	4.37	-47.64
CC1C2=CNN=C2CCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768726	0	38	-1.0	-50.00	312.11	2.26	-47.74
O=C([N-]S(=O)(=O)CC1CC1)C1(C2CC2)CCC1	REAL250004768727	0	35	-1.0	-51.34	290.11	3.86	-47.48
COC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCSC1	REAL250004768728	0	33	-1.0	-47.17	287.63	1.21	-45.96
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CCOC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768730	0	37	-1.0	-59.51	320.59	3.38	-56.13
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COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768732	0	31	-1.0	-56.70	285.66	2.07	-54.63
CC1CCC2=C(C1)C(C(=O)[N-]S(=O)(=O)CC1CC1)=NN2	REAL250004768733	0	38	-1.0	-60.13	320.73	2.31	-57.82
CC1CCC2=NNC(C(=O)[N-]S(=O)(=O)CC3CC3)=C2C1	REAL250004768733	1	38	-1.0	-50.29	320.65	2.30	-47.99
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768734	0	36	-1.0	-50.85	302.29	2.17	-48.68
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004768735	0	35	-1.0	-61.73	299.72	-0.85	-62.58
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768736	0	35	-1.0	-50.90	292.14	3.57	-47.33
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CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768739	0	32	-1.0	-57.21	293.97	1.63	-55.58
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O=C([N-]S(=O)(=O)CC1CC1)C1=NN2CCCC(=O)C2=C1	REAL250004768741	0	34	-1.0	-62.60	306.23	1.38	-61.22
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1C	REAL250004768742	0	36	-1.0	-54.48	316.17	4.19	-50.29
CCN1N=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1C1CC1	REAL250004768743	0	38	-1.0	-61.06	333.47	3.53	-57.53
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768744	0	32	-1.0	-60.82	293.92	-0.91	-61.73
CN1C=NC2=CC=C(C(=O)[N-]S(=O)(=O)CC3CC3)N=C21	REAL250004768745	0	33	-1.0	-58.44	301.69	3.41	-55.03
CC1=NNC2=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=CC=C12	REAL250004768746	0	34	-1.0	-58.09	303.94	2.39	-55.70
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC(C)=C1C#N	REAL250004768747	0	35	-1.0	-47.46	316.60	4.41	-43.05
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768748	0	35	-1.0	-49.15	305.57	2.13	-47.02
CS(=O)(=O)N1CC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004768749	0	33	-1.0	-49.88	306.18	-2.10	-51.98
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)N(C)C1=O	REAL250004768750	0	32	-1.0	-50.82	289.20	1.66	-49.16
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)CC1CC1	REAL250004768751	0	29	-1.0	-46.00	270.86	0.77	-45.23
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004768752	0	37	-1.0	-47.88	328.38	1.10	-46.78
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)CC2CC2)C(=O)N1	REAL250004768753	0	37	-1.0	-65.52	322.49	1.66	-63.86
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768754	0	32	-1.0	-60.18	294.41	3.55	-56.63
O=C(CC1CC=CCC1)[N-]S(=O)(=O)CC1CC1	REAL250004768755	0	35	-1.0	-49.67	292.01	3.76	-45.91
O=C([N-]S(=O)(=O)CC1CC1)C1=C(C(F)F)SC=C1	REAL250004768756	0	28	-1.0	-58.51	276.51	2.89	-55.62
CC1=CC(C)=NN1CCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768757	0	40	-1.0	-54.56	345.51	3.44	-51.12
O=C([N-]S(=O)(=O)CC1CC1)C1=NC=CC2=CC=CN=C21	REAL250004768758	0	32	-1.0	-68.22	292.63	1.89	-66.33
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CC2CC2)CCO1	REAL250004768759	0	41	-1.0	-49.62	326.04	2.73	-46.89
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC2=C1CCOC2	REAL250004768760	0	36	-1.0	-54.89	305.71	3.05	-51.84
O=C(CC1CCCC1(F)F)[N-]S(=O)(=O)CC1CC1	REAL250004768761	0	34	-1.0	-47.79	294.09	3.34	-44.45
COC1(C(=O)[N-]S(=O)(=O)CC2CC2)CS(=O)(=O)C1	REAL250004768762	0	32	-1.0	-50.13	291.98	-2.83	-52.96
O=C(CC1CCC(C2CC2)O1)[N-]S(=O)(=O)CC1CC1	REAL250004768763	0	39	-1.0	-55.89	328.79	3.93	-51.96
O=C([N-]S(=O)(=O)CC1CC1)C1CC[C@@H]2C[C@@H]2CC1	REAL250004768764	0	38	-1.0	-50.60	299.36	4.28	-46.32
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768765	0	32	-1.0	-49.19	294.40	4.02	-45.17
CCCCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004768766	0	37	-1.0	-52.82	315.82	4.14	-48.68
CC1=CC(CC(=O)[N-]S(=O)(=O)CC2CC2)=NO1	REAL250004768767	0	30	-1.0	-56.95	276.09	1.80	-55.15
COC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=CN=C1F	REAL250004768768	0	31	-1.0	-49.86	288.42	1.61	-48.25
CC1=CC(Cl)=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768769	0	30	-1.0	-53.27	291.76	2.22	-51.05
CC1(C2=CC=CC=C2C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004768770	0	38	-1.0	-52.72	321.75	5.55	-47.17
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768771	0	42	-1.0	-49.77	317.26	3.71	-46.06
N#CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCSCC1	REAL250004768772	0	33	-1.0	-43.44	295.58	2.66	-40.78
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CC1=NOC(CC(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768774	0	30	-1.0	-50.41	276.87	1.79	-48.62
NC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768775	0	35	-1.0	-46.21	309.79	1.75	-44.46
CC1=CC(C#N)=CC(C)=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768776	0	35	-1.0	-49.23	318.80	4.24	-44.99
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768777	0	35	-1.0	-50.26	311.38	2.62	-47.64
O=C([N-]S(=O)(=O)CC1CC1)C1=CC2=CC=CN2C=N1	REAL250004768778	0	31	-1.0	-59.70	285.44	4.36	-55.34
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C=CC1(CC(=O)[N-]S(=O)(=O)CC2CC2)CCCCC1	REAL250004768780	0	41	-1.0	-47.93	316.34	4.29	-43.64
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768781	0	34	-1.0	-49.09	307.95	3.03	-46.06
O=C([N-]S(=O)(=O)CC1CC1)C1=C2OC=CC2=CC(F)=C1	REAL250004768782	0	31	-1.0	-56.37	290.87	4.05	-52.32
CC1=C2C=C(C(=O)[N-]S(=O)(=O)CC3CC3)OC2=CC=C1	REAL250004768783	0	34	-1.0	-54.62	308.02	3.95	-50.67
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768784	0	37	-1.0	-59.19	322.19	2.76	-56.43
O=C([N-]S(=O)(=O)CC1CC1)C1=CN(C2CCC2)N=C1	REAL250004768785	0	35	-1.0	-52.42	307.27	2.69	-49.73
O=C([N-]S(=O)(=O)CC1CC1)C1=CC2=NC=CC=C2O1	REAL250004768786	0	30	-1.0	-54.72	281.88	1.50	-53.22
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CC1=C(C=CC(=O)[N-]S(=O)(=O)CC2CC2)SC=N1	REAL250004768788	0	31	-1.0	-51.53	294.66	1.90	-49.63
O=C(C=CC1=CC=C(Cl)C=C1)[N-]S(=O)(=O)CC1CC1	REAL250004768789	0	32	-1.0	-49.19	306.58	4.63	-44.56
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC2=C1OCC2	REAL250004768790	0	33	-1.0	-62.56	292.49	3.72	-58.84
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C(C(C)(C)C)O1	REAL250004768791	0	40	-1.0	-52.74	341.01	4.43	-48.31
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC2CC2)=NO1	REAL250004768792	0	33	-1.0	-51.04	298.24	2.52	-48.52
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768793	0	40	0.0	-39.99	308.14	3.25	-36.74
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768793	1	40	0.0	-39.80	308.47	3.26	-36.54
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768793	1	39	-1.0	-52.56	313.12	1.36	-51.20
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CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768795	0	35	-1.0	-47.51	297.12	1.49	-46.02
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768796	0	37	-1.0	-51.43	313.96	4.66	-46.77
COC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=NC=N1	REAL250004768797	0	30	-1.0	-50.22	280.72	-0.63	-50.85
COC1=NC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768798	0	30	-1.0	-52.49	280.56	-2.38	-54.87
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1CSCC(=O)N1	REAL250004768799	0	30	-1.0	-45.57	279.64	-0.73	-46.30
CC(C)(CC(=O)[N-]S(=O)(=O)CC1CC1)C(F)F	REAL250004768800	0	33	-1.0	-45.20	283.10	2.59	-42.61
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768801	0	32	-1.0	-49.82	279.73	0.58	-49.24
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O=C([N-]S(=O)(=O)CC1CC1)C1CCCCC1F	REAL250004768804	0	34	-1.0	-51.18	286.66	3.42	-47.76
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768805	0	40	-1.0	-52.61	315.16	3.76	-48.85
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C)=C1	REAL250004768806	0	33	-1.0	-55.80	290.89	2.38	-53.42
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2CC2)COC1	REAL250004768807	0	35	-1.0	-51.31	287.63	0.89	-50.42
O=C(C=CCl)NCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768808	0	32	-1.0	-52.51	309.75	0.09	-52.42
O=C([N-]S(=O)(=O)CC1CC1)C1=C2C=COC2=CC=N1	REAL250004768809	0	30	-1.0	-58.83	278.62	1.43	-57.40
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC(=O)N1	REAL250004768810	0	37	-1.0	-56.01	326.91	2.00	-54.01
O=C([N-]S(=O)(=O)CC1CC1)C12CCOC1CCCC2	REAL250004768811	0	39	-1.0	-52.31	306.76	2.50	-49.81
CCOC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768812	0	37	-1.0	-56.63	327.45	1.51	-55.12
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1C	REAL250004768813	0	33	-1.0	-57.64	292.13	2.32	-55.32
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004768814	0	41	0.0	-68.41	335.46	3.34	-65.07
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(=O)N1	REAL250004768815	0	37	-1.0	-64.67	320.92	2.27	-62.40
O=C([N-]S(=O)(=O)CC1CC1)C1=CN=C(F)C(Cl)=C1	REAL250004768816	0	27	-1.0	-41.80	275.15	1.67	-40.13
O=C([N-]S(=O)(=O)CC1CC1)C1=CN2CCCCC2=N1	REAL250004768817	0	35	-1.0	-61.81	303.14	3.03	-58.78
CC1=NC2=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=CNC2=N1	REAL250004768818	0	33	-1.0	-75.08	299.75	1.87	-73.21
CC1=NC2=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=CN=C2N1	REAL250004768818	1	33	-1.0	-63.91	299.91	1.87	-62.04
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768819	0	35	-1.0	-50.08	308.35	3.27	-46.81
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(=O)N1	REAL250004768820	0	37	-1.0	-65.84	320.49	2.12	-63.72
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C(CC2CC2)S1	REAL250004768821	0	35	-1.0	-52.54	323.67	5.09	-47.45
O=C(CC1CCCOCC1)[N-]S(=O)(=O)CC1CC1	REAL250004768822	0	38	-1.0	-47.19	304.26	2.06	-45.13
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004768823	0	32	-1.0	-52.10	296.28	2.14	-49.96
CC12CCC(C(=O)[N-]S(=O)(=O)CC3CC3)(CC1)CO2	REAL250004768824	0	39	-1.0	-50.05	314.55	2.32	-47.73
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004768825	0	40	-1.0	-51.68	315.78	4.04	-47.64
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC2CC2)SN=N1	REAL250004768826	0	32	-1.0	-43.88	297.96	1.41	-42.47
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC2CC2)COC1	REAL250004768827	0	38	-1.0	-50.61	309.66	1.74	-48.87
CC1(C2=CC=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=C2)CC1	REAL250004768828	0	38	-1.0	-55.34	324.02	5.50	-49.84
CN1C=C(CC(=O)[N-]S(=O)(=O)CC2CC2)N=N1	REAL250004768829	0	30	-1.0	-62.01	275.97	0.15	-61.86
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768830	0	33	-1.0	-47.22	298.26	2.57	-44.65
CC1(C)C(CC(=O)[N-]S(=O)(=O)CC2CC2)C1(C)C	REAL250004768831	0	40	-1.0	-51.09	322.86	4.25	-46.84
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)CC3CC3)C2)C1	REAL250004768832	0	41	-1.0	-51.67	328.27	4.67	-47.00
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)CC(C)(C)C1	REAL250004768833	0	43	-1.0	-51.22	336.90	4.64	-46.58
CC(C)CC(C(=O)[N-]S(=O)(=O)CC1CC1)C(C)C	REAL250004768834	0	42	-1.0	-49.45	329.68	5.01	-44.44
CC1(C)C2CCC(C2)C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768835	0	41	-1.0	-49.62	308.35	4.14	-45.48
NC(=O)C1=CC=CC(CC(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768836	0	35	-1.0	-58.17	314.49	0.38	-57.79
C[C@@H](C(=O)[N-]S(=O)(=O)CC1CC1)N1C=NN=N1	REAL250004768837	0	29	-1.0	-41.10	266.21	0.24	-40.86
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC2CC2)CCC1	REAL250004768838	0	35	-1.0	-47.22	298.06	3.58	-43.64
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(F)=C1	REAL250004768839	0	29	-1.0	-51.16	282.90	3.47	-47.69
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC=N1	REAL250004768840	0	31	-1.0	-56.24	289.67	-1.91	-58.15
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768841	0	31	-1.0	-65.49	288.32	-2.10	-67.59
CC1(OCC(=O)[N-]S(=O)(=O)CC2CC2)CCCC1	REAL250004768842	0	38	-1.0	-53.23	313.53	3.29	-49.94
O=C([N-]S(=O)(=O)CC1CC1)C1=CC2=CC=CC=C2C=N1	REAL250004768843	0	33	-1.0	-59.94	299.62	3.40	-56.54
O=C(CCC1CC(F)(F)C1)[N-]S(=O)(=O)CC1CC1	REAL250004768844	0	34	-1.0	-47.29	302.86	3.64	-43.65
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=C1F	REAL250004768845	0	30	-1.0	-54.11	280.17	1.70	-52.41
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004768846	0	33	-1.0	-50.71	281.95	1.46	-49.25
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768847	0	37	-1.0	-49.08	313.05	4.10	-44.98
O=C(COC1=CC=C(F)C=N1)[N-]S(=O)(=O)CC1CC1	REAL250004768848	0	31	-1.0	-50.33	292.77	0.90	-49.43
CC1(C)COCC(CC(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004768849	0	39	-1.0	-53.91	322.37	1.84	-52.07
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC2CC2)CCO1	REAL250004768850	0	38	-1.0	-50.48	307.90	1.89	-48.59
O=C(CCCCC(F)(F)F)[N-]S(=O)(=O)CC1CC1	REAL250004768851	0	33	-1.0	-47.04	302.55	3.33	-43.71
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1C[C@@H](OC(F)F)C1	REAL250004768852	0	32	-1.0	-51.04	292.17	1.25	-49.79
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768853	0	39	-1.0	-57.49	332.65	3.72	-53.77
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768854	0	37	-1.0	-48.43	306.10	3.96	-44.47
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1CCC[C@H]1C1CC1	REAL250004768855	0	38	-1.0	-52.10	311.25	4.47	-47.63
COC1CCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768856	0	35	-1.0	-55.44	295.20	1.78	-53.66
O=C([N-]S(=O)(=O)CC1CC1)C1CC2CCCC21	REAL250004768857	0	35	-1.0	-50.49	284.47	3.60	-46.89
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004768858	0	34	-1.0	-55.51	301.47	2.56	-52.95
CCC1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004768859	0	30	-1.0	-55.99	286.69	1.31	-54.68
O=C([N-]S(=O)(=O)CC1CC1)C1CCC2CC2CC1	REAL250004768860	0	38	-1.0	-50.12	305.62	4.41	-45.71
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)CC1CC1	REAL250004768861	0	38	-1.0	-48.79	305.89	4.26	-44.53
O=C([N-]S(=O)(=O)CC1CC1)C1=CCCOCC1	REAL250004768862	0	33	-1.0	-51.79	280.48	1.54	-50.25
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004768863	0	38	-1.0	-53.28	309.26	4.18	-49.10
COCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCCO1	REAL250004768864	0	39	-1.0	-53.09	320.12	0.92	-52.17
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)CC1CC1	REAL250004768865	0	31	-1.0	-51.79	284.74	2.35	-49.44
CSC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768866	0	35	-1.0	-53.48	317.40	4.52	-48.96
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C(C2CC2)O1	REAL250004768867	0	32	-1.0	-54.10	293.38	3.34	-50.76
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CC2)C(C)=C1	REAL250004768868	0	38	-1.0	-50.65	326.20	3.40	-47.25
CN1N=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1C(F)F	REAL250004768869	0	31	-1.0	-57.05	290.61	1.33	-55.72
O=C([N-]S(=O)(=O)CC1CC1)C1=CN=C2SCCN12	REAL250004768870	0	30	-1.0	-53.76	284.37	2.13	-51.63
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004768871	0	36	-1.0	-53.46	295.03	4.23	-49.23
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768872	0	38	-1.0	-51.06	308.04	4.18	-46.88
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768873	0	37	-1.0	-52.73	313.31	5.11	-47.62
CC(=O)N1CSC[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768874	0	33	-1.0	-60.58	296.84	1.93	-58.65
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768875	0	31	-1.0	-70.39	282.42	2.53	-67.86
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2SC=NC2=C1	REAL250004768876	0	30	-1.0	-55.51	288.58	2.40	-53.11
O=C(CC1=NOC(C2CC2)=C1)[N-]S(=O)(=O)CC1CC1	REAL250004768877	0	34	-1.0	-56.63	307.74	3.38	-53.25
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)CC1CC1	REAL250004768878	0	32	-1.0	-52.49	289.87	4.11	-48.38
O=C(C=CC1=CC=CC=C1Cl)[N-]S(=O)(=O)CC1CC1	REAL250004768879	0	32	-1.0	-54.11	304.11	4.54	-49.57
O=C(C=CC1=CC=CC(F)=C1)[N-]S(=O)(=O)CC1CC1	REAL250004768880	0	32	-1.0	-50.97	296.28	4.18	-46.79
COC1=CC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768881	0	33	-1.0	-52.76	305.65	3.81	-48.95
O=C(COC1CCCCCC1)[N-]S(=O)(=O)CC1CC1	REAL250004768882	0	41	-1.0	-51.77	328.61	3.95	-47.82
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004768883	0	38	-1.0	-50.68	300.77	4.17	-46.51
COC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCCCC1	REAL250004768884	0	41	-1.0	-50.36	316.76	2.84	-47.52
CC(=O)NC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C(C)C	REAL250004768885	0	40	-1.0	-47.51	322.64	1.24	-46.27
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1C1CCC1	REAL250004768886	0	38	-1.0	-55.01	317.34	5.53	-49.48
CC1(C2=CC=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=C2)CC1	REAL250004768887	0	38	-1.0	-53.28	324.00	5.51	-47.77
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C(OC2CC2)C=C1	REAL250004768888	0	36	-1.0	-52.12	318.01	3.99	-48.13
O=C([N-]S(=O)(=O)CC1CC1)C1=NC=CC2=NC=NC=C21	REAL250004768889	0	31	-1.0	-49.15	284.31	1.18	-47.97
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768890	0	30	-1.0	-48.92	276.07	1.57	-47.35
CN1N=CC(Cl)=C1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768891	0	31	-1.0	-48.47	297.58	1.64	-46.83
O=C([N-]S(=O)(=O)CC1CC1)C1=CN2CCOCC2=C1	REAL250004768892	0	34	-1.0	-58.30	299.46	1.78	-56.52
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)CC1CC1	REAL250004768893	0	38	-1.0	-49.27	307.47	4.47	-44.80
CC1=NSC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768894	0	27	-1.0	-47.72	265.30	1.16	-46.56
O=C([N-]S(=O)(=O)CC1CC1)C1=C2C=CC=CN2C=N1	REAL250004768895	0	31	-1.0	-67.85	284.08	4.14	-63.71
CC1=CC=CN2N=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=C12	REAL250004768896	0	34	-1.0	-62.25	308.11	3.21	-59.04
CN1N=CC2=NC=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=C21	REAL250004768897	0	33	-1.0	-48.69	301.71	1.06	-47.63
CCOCCOCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768898	0	38	-1.0	-48.88	330.93	0.89	-47.99
CC1(OCC(=O)[N-]S(=O)(=O)CC2CC2)CCOCC1	REAL250004768899	0	39	-1.0	-52.87	319.69	1.53	-51.34
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[C@H]1C1CCCO1	REAL250004768900	0	36	-1.0	-54.98	308.49	2.37	-52.61
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCNC(=O)C1	REAL250004768901	0	35	-1.0	-54.97	295.44	-0.50	-55.47
CC1=CSC(CC(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768902	0	31	-1.0	-49.25	291.80	3.39	-45.86
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)CC1CC1)C(C)(C)C	REAL250004768903	0	40	-1.0	-46.55	324.53	1.64	-44.91
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(CC2(F)F)C1	REAL250004768904	0	32	-1.0	-45.43	292.17	3.45	-41.98
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1C1CC1	REAL250004768905	0	35	-1.0	-54.82	301.36	5.02	-49.80
O=C(C=CC1=NC=CS1)[N-]S(=O)(=O)CC1CC1	REAL250004768906	0	28	-1.0	-50.70	277.49	1.47	-49.23
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1C	REAL250004768907	0	35	-1.0	-53.56	307.01	3.08	-50.48
COC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=CS1	REAL250004768908	0	29	-1.0	-59.48	278.63	2.25	-57.23
O=C([N-]S(=O)(=O)CC1CC1)C1C(F)(F)C12CCC2	REAL250004768909	0	32	-1.0	-49.32	288.67	3.46	-45.86
COCC1(CC(=O)[N-]S(=O)(=O)CC2CC2)CCCC1	REAL250004768910	0	41	-1.0	-49.98	329.55	2.79	-47.19
C#CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCCO1	REAL250004768911	0	37	-1.0	-51.40	312.48	2.89	-48.51
O=C([N-]S(=O)(=O)CC1CC1)C1=NN2C=CNC(=O)C2=C1	REAL250004768912	0	31	-1.0	-64.89	291.73	-0.44	-65.33
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768913	0	34	-1.0	-49.57	296.89	0.90	-48.67
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)CC1CC1	REAL250004768914	0	29	-1.0	-50.55	270.52	1.79	-48.76
C[C@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768915	0	43	-1.0	-51.29	338.50	5.14	-46.15
CC1=CC(COCC(=O)[N-]S(=O)(=O)CC2CC2)=NO1	REAL250004768916	0	34	-1.0	-51.91	310.60	2.06	-49.85
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C)=N1	REAL250004768917	0	37	-1.0	-53.38	323.12	2.91	-50.47
CCCN1N=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1C	REAL250004768918	0	37	-1.0	-52.36	320.80	2.79	-49.57
O=C(COCC(F)(F)F)[N-]S(=O)(=O)CC1CC1	REAL250004768919	0	28	-1.0	-51.55	274.07	1.29	-50.26
CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCO1	REAL250004768920	0	38	-1.0	-52.54	308.92	2.91	-49.63
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(C1)CC1(CCC1)C2	REAL250004768921	0	42	-1.0	-50.26	344.38	5.61	-44.65
O=C([N-]S(=O)(=O)CC1CC1)C1=C2SC=CC2=NC=C1	REAL250004768922	0	30	-1.0	-52.66	287.32	2.48	-50.18
O=C([N-]S(=O)(=O)CC1CC1)C1=COC2=C1COC2	REAL250004768923	0	30	-1.0	-53.49	276.38	0.38	-53.11
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768924	0	35	-1.0	-53.30	305.22	4.91	-48.39
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CC1CC1)CC2	REAL250004768925	0	41	-1.0	-53.23	315.80	4.56	-48.67
O=C([N-]S(=O)(=O)CC1CC1)C1(C2CCCO2)CCC1	REAL250004768926	0	39	-1.0	-55.21	316.32	3.73	-51.48
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C(C2CCC2)N=C1	REAL250004768927	0	37	-1.0	-50.37	318.37	3.76	-46.61
N#CC1=CN(CC(=O)[N-]S(=O)(=O)CC2CC2)N=C1	REAL250004768928	0	29	-1.0	-51.42	281.41	1.49	-49.93
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)CC3CC3)SC2=N1	REAL250004768929	0	31	-1.0	-47.28	298.39	3.40	-43.88
O=C(CCC1=CON=C1)[N-]S(=O)(=O)CC1CC1	REAL250004768930	0	30	-1.0	-47.58	276.32	1.80	-45.78
CC1=CC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768931	0	37	-1.0	-50.04	318.54	3.91	-46.13
O=C([N-]S(=O)(=O)CC1CC1)C1C2CCOCC21	REAL250004768932	0	33	-1.0	-53.91	274.47	2.61	-51.30
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004768933	0	34	-1.0	-50.76	302.89	3.21	-47.55
CC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004768934	0	40	-1.0	-48.66	336.18	5.49	-43.17
CCC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C(C)O1	REAL250004768935	0	34	-1.0	-53.42	301.69	3.29	-50.13
CCC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C(C)O1	REAL250004768936	0	34	-1.0	-52.60	301.69	3.29	-49.31
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768937	0	36	-1.0	-56.62	303.30	3.13	-53.49
CN1N=NC2=CC=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=C21	REAL250004768938	0	33	-1.0	-49.39	295.44	1.10	-48.29
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768939	0	32	-1.0	-47.03	275.76	0.82	-46.21
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768940	0	35	-1.0	-59.27	312.71	2.73	-56.54
O=C([N-]S(=O)(=O)CC1CC1)C1=COC2=C1C(=O)NCC2	REAL250004768941	0	33	-1.0	-73.02	296.85	0.81	-72.21
COC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCOC1	REAL250004768942	0	39	-1.0	-52.65	324.23	1.51	-51.14
CN1C=CC2=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=CC=C21	REAL250004768943	0	35	-1.0	-59.73	311.19	4.78	-54.95
O=C([N-]S(=O)(=O)CC1CC1)C1=C(F)C=C2OC=CC2=C1	REAL250004768944	0	31	-1.0	-56.69	289.42	3.41	-53.28
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768945	0	42	-1.0	-48.83	332.38	4.36	-44.47
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004768946	0	38	-1.0	-51.98	329.25	5.65	-46.33
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C(C)O1	REAL250004768947	0	37	-1.0	-52.15	323.19	4.07	-48.08
CN1C=CC2=CC=NC(C(=O)[N-]S(=O)(=O)CC3CC3)=C21	REAL250004768948	0	34	-1.0	-59.38	303.90	2.48	-56.90
CCC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)OC=N1	REAL250004768949	0	30	-1.0	-50.64	274.14	-1.06	-51.70
O=C([N-]S(=O)(=O)CC1CC1)C1=C(C2CCC2)OC=N1	REAL250004768950	0	34	-1.0	-56.00	300.51	0.32	-55.68
CC(C)(C)C1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768951	0	39	-1.0	-51.13	329.04	3.53	-47.60
O=C([N-]S(=O)(=O)CC1CC1)C1=CC2=NC=CC=C2N=C1	REAL250004768952	0	32	-1.0	-54.60	293.88	1.52	-53.08
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=CS1	REAL250004768953	0	27	-1.0	-55.30	261.54	0.62	-54.68
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004768954	0	37	-1.0	-51.53	302.25	3.33	-48.20
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC2CC2)N(C)N=C1	REAL250004768955	0	37	-1.0	-50.21	315.87	3.16	-47.05
O=C([N-]S(=O)(=O)CC1CC1)C1=CSC2=NC=CN12	REAL250004768956	0	28	-1.0	-47.18	272.89	2.79	-44.39
CSC(C(=O)[N-]S(=O)(=O)CC1CC1)C(C)C	REAL250004768957	0	34	-1.0	-50.14	293.65	2.74	-47.40
NC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004768958	0	30	-1.0	-47.68	285.21	-3.90	-51.58
CN1N=C(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768959	0	38	-1.0	-49.92	323.84	3.70	-46.22
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC(C)=N1	REAL250004768960	0	33	-1.0	-50.93	295.93	2.47	-48.46
O=C([N-]S(=O)(=O)CC1CC1)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004768961	0	35	-1.0	-50.35	313.24	4.96	-45.39
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=C(F)C=C1	REAL250004768962	0	34	-1.0	-47.79	303.27	4.19	-43.60
O=C([N-]S(=O)(=O)CC1CC1)C1CCCC2=NC=NN21	REAL250004768963	0	34	-1.0	-53.95	295.01	3.20	-50.75
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1CCC[C@H]1C(F)(F)F	REAL250004768964	0	34	-1.0	-47.43	300.04	3.47	-43.96
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CC2)N=C1	REAL250004768965	0	37	-1.0	-54.94	324.84	2.17	-52.77
COCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCO1	REAL250004768966	0	36	-1.0	-54.43	308.20	0.12	-54.31
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CC1CC1)CC2	REAL250004768967	0	41	-1.0	-53.23	315.80	4.56	-48.67
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768968	0	32	-1.0	-59.17	284.67	2.24	-56.93
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CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC(C#N)C1	REAL250004768971	0	32	-1.0	-62.50	281.67	2.57	-59.93
CCC1=NN(C)C(CC)=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768972	0	40	-1.0	-56.56	346.57	3.15	-53.41
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CC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004768979	0	31	-1.0	-53.87	291.49	4.16	-49.71
CCC(CCOC)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004768980	0	37	-1.0	-50.74	308.40	2.21	-48.53
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CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2=CC=CC=C2C1	REAL250004768986	0	38	-1.0	-52.62	321.60	5.20	-47.42
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004768987	0	34	-1.0	-59.91	304.22	2.30	-57.61
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CC1(C)CC(=O)NCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769002	0	38	-1.0	-45.96	308.92	0.04	-45.92
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CCC1(CC)CC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769004	0	40	-1.0	-50.90	320.88	4.19	-46.71
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)CC3CC3)C[C@@H]21	REAL250004769005	0	38	-1.0	-51.63	308.12	4.19	-47.44
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CC(=O)OCCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769009	0	33	-1.0	-50.57	298.43	2.36	-48.21
CC(=O)NC(CC(C)C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769010	0	40	-1.0	-60.09	331.37	2.28	-57.81
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004769011	0	36	-1.0	-50.73	319.91	0.54	-50.19
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CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC(=O)C1	REAL250004769017	0	33	-1.0	-54.86	285.49	2.10	-52.76
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CC2CC2)S1	REAL250004769018	0	30	-1.0	-49.75	286.64	1.58	-48.17
CCCC(CC)CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769019	0	39	-1.0	-48.96	311.97	3.89	-45.07
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CC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)CC3CC3)C2=C1	REAL250004769021	0	34	-1.0	-58.00	307.07	3.92	-54.08
CC1=CC=C2C(C(=O)[N-]S(=O)(=O)CC3CC3)=COC2=C1	REAL250004769022	0	34	-1.0	-56.59	307.05	3.93	-52.66
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CN1N=CC2=C1SC(C(=O)[N-]S(=O)(=O)CC1CC1)=C2	REAL250004769028	0	31	-1.0	-51.86	298.34	2.05	-49.81
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COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004769030	0	31	-1.0	-51.34	282.10	0.49	-50.85
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CC1=CNC(CCC(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004769032	0	34	-1.0	-51.34	302.64	1.68	-49.66
COC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC(F)(F)C1	REAL250004769033	0	35	-1.0	-50.73	308.01	2.71	-48.02
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CC(C)(C)C1(C)CC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769035	0	43	-1.0	-51.32	333.58	4.38	-46.94
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC2CC2)=NN1C	REAL250004769036	0	37	-1.0	-54.21	323.64	2.56	-51.65
CN1N=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1F	REAL250004769037	0	28	-1.0	-51.92	267.88	0.63	-51.29
CC1(C)C(C(=O)[N-]S(=O)(=O)CC2CC2)C1(F)F	REAL250004769038	0	31	-1.0	-47.87	276.99	2.65	-45.22
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CCC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=NN1CC	REAL250004769042	0	37	-1.0	-53.71	316.44	2.61	-51.10
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CCC(CC(=O)[N-]S(=O)(=O)CC1CC1)C1CC1	REAL250004769044	0	37	-1.0	-49.35	308.46	4.07	-45.28
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CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1F	REAL250004769046	0	33	-1.0	-52.26	304.82	3.60	-48.66
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CCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004769051	0	31	-1.0	-58.76	297.83	2.04	-56.72
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CCC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCOCC1	REAL250004769053	0	41	-1.0	-50.73	320.58	2.53	-48.20
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CC1=CC2=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=CC=C2O1	REAL250004769061	0	34	-1.0	-58.75	304.58	4.14	-54.61
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CC1CCC(C)(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769067	0	37	-1.0	-52.00	302.88	3.66	-48.34
CCC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C)=CO1	REAL250004769068	0	34	-1.0	-55.55	305.33	3.13	-52.42
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COC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC(C)=N1	REAL250004769070	0	34	-1.0	-50.00	306.52	0.35	-49.65
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769071	0	40	-1.0	-46.55	321.01	1.97	-44.58
CCSC(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769072	0	31	-1.0	-51.41	282.91	2.52	-48.89
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CCC1(C)CC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769075	0	37	-1.0	-50.89	304.20	3.64	-47.25
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CC(CC(=O)[N-]S(=O)(=O)CC1CC1)C(F)F	REAL250004769077	0	30	-1.0	-47.47	269.57	2.18	-45.29
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C(C)C=N1	REAL250004769078	0	33	-1.0	-49.31	290.53	2.46	-46.85
CC1=CC(F)=CC(C(C)C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004769079	0	37	-1.0	-51.81	324.68	4.86	-46.95
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O=C([N-]S(=O)(=O)CC1CC1)C1=CN=C2CCCC2=C1	REAL250004769081	0	34	-1.0	-52.77	298.08	3.10	-49.67
CC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769082	0	36	-1.0	-46.50	316.28	3.27	-43.23
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769083	0	38	-1.0	-55.04	310.11	2.53	-52.51
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)CC2CC2)N1C	REAL250004769084	0	36	-1.0	-53.61	316.73	3.24	-50.37
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C)=N1	REAL250004769085	0	35	-1.0	-45.88	307.27	2.19	-43.69
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004769086	0	39	-1.0	-50.13	309.88	2.30	-47.83
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004769087	0	35	-1.0	-51.70	298.45	3.89	-47.81
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=NC(C)=N1	REAL250004769088	0	32	-1.0	-51.95	291.91	1.48	-50.47
O=C([N-]S(=O)(=O)CC1CC1)C1(C2CCCCO2)CC1	REAL250004769089	0	39	-1.0	-50.26	321.13	3.29	-46.97
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=NS1	REAL250004769090	0	27	-1.0	-46.18	260.70	1.39	-44.79
CC1(C)OCC2=C(C(=O)[N-]S(=O)(=O)CC3CC3)NN=C21	REAL250004769091	0	36	-1.0	-47.63	316.10	-0.07	-47.70
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)CC1CC1	REAL250004769092	0	30	-1.0	-52.53	282.09	0.76	-51.77
O=C([N-]S(=O)(=O)CC1CC1)C1=CN(C2CCCC2)N=C1	REAL250004769093	0	38	-1.0	-52.25	324.78	3.36	-48.89
CCCC1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004769094	0	33	-1.0	-55.61	308.19	2.09	-53.52
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC2CC2)=C1Cl	REAL250004769095	0	31	-1.0	-48.39	293.33	2.26	-46.13
O=C([N-]S(=O)(=O)CC1CC1)C1=CN=C(F)C(F)=C1	REAL250004769096	0	27	-1.0	-41.45	265.24	1.22	-40.23
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769097	0	31	-1.0	-51.51	287.35	1.16	-50.35
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769098	0	34	-1.0	-56.78	302.14	3.43	-53.35
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1CCC2=CC=CC=C21	REAL250004769099	0	35	-1.0	-51.26	302.30	4.66	-46.60
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1F	REAL250004769100	0	31	-1.0	-61.91	287.56	0.51	-61.40
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004769101	0	29	-1.0	-66.73	282.14	1.27	-65.46
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2CCOC2=C1	REAL250004769102	0	33	-1.0	-57.05	293.39	2.87	-54.18
O=C(CC1C[C@@H]2COC[C@H]12)[N-]S(=O)(=O)CC1CC1	REAL250004769103	0	36	-1.0	-51.01	301.11	1.93	-49.08
O=C(CN1N=NC(C2CC2)=N1)[N-]S(=O)(=O)CC1CC1	REAL250004769104	0	33	-1.0	-52.35	303.68	1.16	-51.19
CC1=CC(=O)N(CCC(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004769105	0	36	-1.0	-53.46	321.78	3.01	-50.45
CCN1C=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004769106	0	30	-1.0	-63.26	277.72	2.16	-61.10
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769107	0	29	-1.0	-49.49	277.66	1.77	-47.72
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769108	0	33	-1.0	-47.86	284.84	2.68	-45.18
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769109	0	28	-1.0	-46.65	271.25	2.48	-44.17
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769110	0	37	-1.0	-50.05	304.06	3.88	-46.17
O=C(CCCC1CCC1)[N-]S(=O)(=O)CC1CC1	REAL250004769111	0	37	-1.0	-48.92	311.15	4.25	-44.67
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769112	0	37	0.0	-41.81	294.82	3.11	-38.70
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769112	1	37	0.0	-54.03	301.04	2.95	-51.08
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769113	0	34	-1.0	-45.24	298.64	3.68	-41.56
O=C(C=CCOC1=CC=CC=C1)[N-]S(=O)(=O)CC1CC1	REAL250004769114	0	36	-1.0	-52.62	323.07	3.82	-48.80
O=C([N-]S(=O)(=O)CC1CC1)C1=CN=C2OC=CC2=C1	REAL250004769115	0	30	-1.0	-51.71	279.87	0.30	-51.41
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769116	0	37	-1.0	-46.85	302.27	3.52	-43.33
CC(C)(C)O[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769117	0	41	-1.0	-53.04	337.26	3.02	-50.02
CCC(CC(=O)[N-]S(=O)(=O)CC1CC1)C1CCC1	REAL250004769118	0	40	-1.0	-49.41	319.82	4.45	-44.96
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769119	0	34	-1.0	-51.60	302.58	2.86	-48.74
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769120	0	34	-1.0	-50.37	302.73	2.90	-47.47
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769121	0	32	-1.0	-51.92	294.07	3.91	-48.01
O=C([N-]S(=O)(=O)CC1CC1)C1CC2CCC(C2)C1	REAL250004769122	0	38	-1.0	-44.94	281.53	3.96	-40.98
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769123	0	33	-1.0	-44.44	287.81	1.97	-42.47
CCCC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)OC=N1	REAL250004769124	0	33	-1.0	-51.01	295.64	-0.28	-51.29
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004769125	0	33	-1.0	-56.49	291.04	2.35	-54.14
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004769126	0	34	-1.0	-48.82	297.37	1.23	-47.59
CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004769127	0	40	-1.0	-49.57	344.32	5.82	-43.75
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC1=O	REAL250004769128	0	37	-1.0	-60.01	318.09	3.31	-56.70
C=CC1(CC(=O)[N-]S(=O)(=O)CC2CC2)CCOCC1	REAL250004769129	0	39	-1.0	-46.48	308.02	1.96	-44.52
CC(=CC1=CC=C(F)C=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769130	0	35	-1.0	-49.81	310.96	4.81	-45.00
O=C(CF)C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004769131	0	33	-1.0	-56.25	306.35	3.66	-52.59
O=C([N-]S(=O)(=O)CC1CC1)C1=C2C=CNC2=CN=C1	REAL250004769132	0	31	-1.0	-60.30	281.34	1.22	-59.08
CC1(C)CCC(C)(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004769133	0	43	-1.0	-51.89	329.42	4.38	-47.51
CC12CC(C(=O)[N-]S(=O)(=O)CC3CC3)(C1)CO2	REAL250004769134	0	33	-1.0	-48.79	286.13	1.04	-47.75
N#CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC1C(F)(F)F	REAL250004769135	0	29	-1.0	-47.03	280.29	2.65	-44.38
O=C([N-]S(=O)(=O)CC1CC1)C12CC(CO1)CCC2	REAL250004769136	0	36	-1.0	-53.69	292.27	1.75	-51.94
O=C([N-]S(=O)(=O)CC1CC1)C12CCOC1CCOC2	REAL250004769137	0	37	-1.0	-55.42	301.17	1.12	-54.30
CC(=O)CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC1	REAL250004769138	0	39	-1.0	-62.85	321.38	3.94	-58.91
O=C([N-]S(=O)(=O)CC1CC1)C(C1CC1)C1CCCO1	REAL250004769139	0	39	-1.0	-53.74	321.76	4.00	-49.74
N#CC1CCCC(CC(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769140	0	38	-1.0	-59.94	316.19	3.85	-56.09
O=C(CC1CCN2C=NC=C2C1)[N-]S(=O)(=O)CC1CC1	REAL250004769141	0	38	-1.0	-54.10	318.54	4.51	-49.59
O=C(CCC1=NC=C(F)C=N1)[N-]S(=O)(=O)CC1CC1	REAL250004769142	0	32	-1.0	-49.03	297.74	1.67	-47.36
O=C([N-]S(=O)(=O)CC1CC1)C1=CN=CC2=C1CCCC2	REAL250004769143	0	37	-1.0	-52.46	309.67	3.65	-48.81
CC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=C12	REAL250004769144	0	34	-1.0	-58.10	297.62	3.27	-54.83
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC2=CN=NN21	REAL250004769145	0	30	-1.0	-59.65	277.63	1.67	-57.98
CC1=C2N=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=CN2N=C1	REAL250004769146	0	33	-1.0	-52.23	302.67	2.49	-49.74
O=C([N-]S(=O)(=O)CC1CC1)C1=C2SN=CC2=CC=C1	REAL250004769147	0	30	-1.0	-60.73	287.53	3.17	-57.56
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C(C(F)F)C=N1	REAL250004769148	0	30	-1.0	-54.07	287.62	2.04	-52.03
C#CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC1	REAL250004769149	0	36	-1.0	-52.51	304.38	4.67	-47.84
O=C([N-]S(=O)(=O)CC1CC1)C1(C(F)F)CCCO1	REAL250004769150	0	32	-1.0	-54.76	287.53	1.03	-53.73
O=C([N-]S(=O)(=O)CC1CC1)C1(N2C=NC=N2)CC1	REAL250004769151	0	31	-1.0	-44.32	281.34	3.89	-40.43
CC1=C(C#N)C(C(=O)[N-]S(=O)(=O)CC2CC2)=C(C)S1	REAL250004769152	0	32	-1.0	-60.16	311.24	3.59	-56.57
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769153	0	34	-1.0	-55.03	304.88	3.14	-51.89
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C([N+](=O)[O-])=C1	REAL250004769154	0	33	-1.0	-64.48	303.47	4.76	-59.72
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769155	0	31	-1.0	-52.35	286.14	3.25	-49.10
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769156	0	37	-1.0	-50.73	308.46	3.87	-46.86
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=NNC1=O	REAL250004769157	0	30	-1.0	-45.32	278.06	-0.93	-46.25
O=C([N-]S(=O)(=O)CC1CC1)C1=C2C=CC=CN2N=N1	REAL250004769158	0	30	-1.0	-62.85	279.49	1.23	-61.62
CC1CCC(CC(=O)[N-]S(=O)(=O)CC2CC2)CC1C	REAL250004769159	0	43	-1.0	-49.42	337.80	4.95	-44.47
O=C([N-]S(=O)(=O)CC1CC1)C1=NC=CC2=NC=CC=C21	REAL250004769160	0	32	-1.0	-53.57	289.30	1.40	-52.17
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)CC1CC1	REAL250004769161	0	29	-1.0	-47.81	269.57	1.61	-46.20
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)CC1CC1	REAL250004769162	0	32	-1.0	-52.49	289.87	4.11	-48.38
COC(=O)C1(C(=O)[N-]S(=O)(=O)CC2CC2)CC1C	REAL250004769163	0	34	-1.0	-48.26	298.90	3.00	-45.26
O=C([N-]S(=O)(=O)CC1CC1)C1=CSC2=CN=CN21	REAL250004769164	0	28	-1.0	-45.97	272.82	3.32	-42.65
CN1N=NC2=C1C(C(=O)[N-]S(=O)(=O)CC1CC1)CCC2	REAL250004769165	0	37	-1.0	-48.61	311.95	1.27	-47.34
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1F	REAL250004769166	0	37	-1.0	-59.82	320.91	4.95	-54.87
CC(C)C1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004769167	0	37	-1.0	-57.77	322.27	4.98	-52.79
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769168	0	31	-1.0	-44.36	289.74	2.13	-42.23
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004769169	0	36	-1.0	-52.80	318.41	0.68	-52.12
O=C([N-]S(=O)(=O)CC1CC1)C1=CC2=CC=CC=C2C1	REAL250004769170	0	33	-1.0	-53.43	296.84	4.69	-48.74
COCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC=CCC1	REAL250004769171	0	39	-1.0	-53.78	323.01	2.52	-51.26
CC12CC(C(=O)[N-]S(=O)(=O)CC3CC3)(C1)OC2	REAL250004769172	0	33	-1.0	-52.69	285.83	1.10	-51.59
O=C([N-]S(=O)(=O)CC1CC1)C1(C2CC2)CCCO1	REAL250004769173	0	36	-1.0	-51.77	302.80	2.67	-49.10
CN1C=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C1=O	REAL250004769174	0	30	-1.0	-65.44	275.71	1.85	-63.59
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769175	0	43	-1.0	-48.99	347.56	5.78	-43.21
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769176	0	40	-1.0	-49.52	328.18	4.82	-44.70
CC(C)COC(C(=O)[N-]S(=O)(=O)CC1CC1)C(C)C	REAL250004769177	0	43	-1.0	-52.50	349.80	4.76	-47.74
O=C([N-]S(=O)(=O)CC1CC1)C1=CN=C2N=CC=CN12	REAL250004769178	0	30	-1.0	-57.06	277.67	4.18	-52.88
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)CC1CC1)C2	REAL250004769179	0	36	-1.0	-48.57	302.13	2.04	-46.53
O=C([N-]S(=O)(=O)CC1CC1)C12COC(C=CC1)C2	REAL250004769180	0	34	-1.0	-48.46	286.42	1.58	-46.88
O=C([N-]S(=O)(=O)CC1CC1)C1=C(C2CCC2)ON=C1	REAL250004769181	0	34	-1.0	-47.55	301.04	3.27	-44.28
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004769182	0	30	-1.0	-55.72	284.81	4.21	-51.51
C[C@@H](C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=C(F)C=C1	REAL250004769183	0	34	-1.0	-47.75	303.25	4.19	-43.56
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004769184	0	38	-1.0	-52.87	323.57	5.40	-47.47
O=C([N-]S(=O)(=O)CC1CC1)C12COC(C1)CCC2	REAL250004769185	0	36	-1.0	-49.44	291.68	1.58	-47.86
O=C([N-]S(=O)(=O)CC1CC1)C12CCC(CO1)C2	REAL250004769186	0	33	-1.0	-53.91	280.24	1.12	-52.79
CC12CCC(C(=O)[N-]S(=O)(=O)CC3CC3)(CO1)C2	REAL250004769187	0	36	-1.0	-49.39	301.57	1.62	-47.77
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(CC2F)C1	REAL250004769188	0	32	-1.0	-50.14	285.38	3.36	-46.78
O=C([N-]S(=O)(=O)CC1CC1)C1=NN2CC(F)CC2=C1	REAL250004769189	0	32	-1.0	-64.02	291.72	1.60	-62.42
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769190	0	32	-1.0	-46.11	285.82	2.76	-43.35
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004769192	0	37	-1.0	-50.99	327.73	1.16	-49.83
CN1N=C(C(=O)[N-]S(=O)(=O)CC2CC2)C2=C1CCOC2	REAL250004769193	0	36	-1.0	-61.47	312.97	0.63	-60.84
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004769194	0	37	-1.0	-51.18	318.26	4.79	-46.39
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004769195	0	34	-1.0	-47.60	300.90	0.38	-47.22
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)CC1CC1	REAL250004769196	0	35	-1.0	-49.66	291.78	3.77	-45.89
N#CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2C=CC1C2	REAL250004769197	0	34	-1.0	-47.31	295.07	3.39	-43.92
CN1C(C(=O)[N-]S(=O)(=O)CC2CC2)=CC2=C1C=CS2	REAL250004769198	0	32	-1.0	-53.52	298.38	4.08	-49.44
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=NN1C1CCC1	REAL250004769199	0	38	-1.0	-53.07	325.56	3.38	-49.69
COCCOCC=CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769200	0	36	-1.0	-54.94	322.34	0.50	-54.44
CC1=CCC(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004769201	0	35	-1.0	-49.93	294.86	3.68	-46.25
CC[C@H](CC(=O)[N-]S(=O)(=O)CC1CC1)C(C)C	REAL250004769202	0	39	-1.0	-49.11	308.29	3.60	-45.51
CC1=C(CC(=O)[N-]S(=O)(=O)CC2CC2)SC=C1	REAL250004769203	0	31	-1.0	-49.58	289.31	3.29	-46.29
CCC(C(=O)[N-]S(=O)(=O)CC1CC1)N1C=NC=N1	REAL250004769204	0	33	-1.0	-44.47	291.84	3.40	-41.07
CC1=NN(CC(=O)[N-]S(=O)(=O)CC2CC2)C(C)=C1C	REAL250004769205	0	37	-1.0	-55.14	321.53	2.65	-52.49
C#CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCOC1	REAL250004769206	0	34	-1.0	-49.57	295.73	1.95	-47.62
CC(=O)C1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004769207	0	29	-1.0	-60.53	287.40	0.39	-60.14
O=C(C=CC1CCCO1)[N-]S(=O)(=O)CC1CC1	REAL250004769208	0	33	-1.0	-53.04	290.09	1.49	-51.55
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CC1(C)CCCC(CC(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004769211	0	41	-1.0	-54.03	328.78	3.62	-50.41
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769212	0	35	-1.0	-50.23	302.27	1.56	-48.67
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=NC2=C1CCC2	REAL250004769213	0	34	-1.0	-51.97	295.39	3.06	-48.91
COC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CN=C1	REAL250004769214	0	34	-1.0	-54.64	306.93	1.86	-52.78
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC2CC2)=CC(C)=N1	REAL250004769215	0	39	-1.0	-48.40	339.44	3.86	-44.54
O=C(CCC1=CC=CC(=O)N1)[N-]S(=O)(=O)CC1CC1	REAL250004769216	0	34	-1.0	-49.96	305.98	1.20	-48.76
CC1=NN(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769217	0	38	-1.0	-53.76	325.40	3.26	-50.50
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769218	0	34	-1.0	-53.27	305.76	3.97	-49.30
O=C([N-]S(=O)(=O)CC1CC1)C1CCOC(=O)CC1	REAL250004769219	0	34	-1.0	-51.62	290.06	2.38	-49.24
O=C(CCCCCF)[N-]S(=O)(=O)CC1CC1	REAL250004769220	0	33	-1.0	-49.74	291.01	3.09	-46.65
CCN1N=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1C	REAL250004769221	0	33	-1.0	-54.54	295.33	0.57	-53.97
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CN(C)C1=O	REAL250004769222	0	34	-1.0	-47.92	303.36	2.46	-45.46
O=C(CC1CCCC(F)(F)C1)[N-]S(=O)(=O)CC1CC1	REAL250004769223	0	37	-1.0	-53.41	310.89	3.98	-49.43
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769224	0	29	-1.0	-51.18	269.88	0.00	-51.18
O=C(CC1CC(C(F)F)C1)[N-]S(=O)(=O)CC1CC1	REAL250004769225	0	34	-1.0	-48.64	299.54	3.52	-45.12
CC1=CC(Cl)=C(C(=O)[N-]S(=O)(=O)CC2CC2)S1	REAL250004769226	0	28	-1.0	-52.22	284.25	3.23	-48.99
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769227	0	30	-1.0	-50.02	275.06	-0.06	-50.08
N#CC1=CN=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769228	0	28	-1.0	-48.43	287.14	1.88	-46.55
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC2=C1C(=O)NC2	REAL250004769229	0	33	-1.0	-74.08	294.14	1.80	-72.28
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C(CC2CC2)C=C1	REAL250004769230	0	38	-1.0	-53.41	332.05	6.02	-47.39
O=C([N-]S(=O)(=O)CC1CC1)C1=NC=C(F)C=N1	REAL250004769231	0	26	-1.0	-52.61	255.45	0.38	-52.23
O=C([N-]S(=O)(=O)CC1CC1)C1=CN=C2CCCCC2=C1	REAL250004769232	0	37	-1.0	-51.80	315.52	3.69	-48.11
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=NN1CC1CC1	REAL250004769233	0	35	-1.0	-49.29	301.71	3.77	-45.52
CC1(C)COCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769234	0	38	-1.0	-50.54	303.85	1.77	-48.77
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC2=NN=CN21	REAL250004769235	0	30	-1.0	-48.91	274.91	4.31	-44.60
CN1N=CC(C(F)F)=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769236	0	31	-1.0	-48.29	284.43	2.05	-46.24
CC1=NN(C2CCC2)C(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004769237	0	38	-1.0	-51.37	325.91	3.99	-47.38
O=C([N-]S(=O)(=O)CC1CC1)C1CCC(F)(F)CO1	REAL250004769238	0	32	-1.0	-52.11	286.28	2.06	-50.05
CC1(C)CCCOC1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769239	0	41	-1.0	-53.30	323.67	3.28	-50.02
CC1(C)OCC(CCC(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004769240	0	39	-1.0	-48.85	331.20	1.80	-47.05
CC1=NN(CC(=O)[N-]S(=O)(=O)CC2CC2)N=N1	REAL250004769241	0	29	-1.0	-51.41	272.24	-0.35	-51.76
CC12CCC(C(=O)[N-]S(=O)(=O)CC3CC3)(CC1)OC2	REAL250004769242	0	39	-1.0	-53.85	314.71	2.38	-51.47
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CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004769244	0	34	-1.0	-67.46	299.52	1.44	-66.02
CCN1N=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1C	REAL250004769245	0	34	-1.0	-60.94	303.37	2.05	-58.89
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)CC1CC1	REAL250004769246	0	35	-1.0	-49.71	293.46	3.98	-45.73
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769247	0	35	-1.0	-55.28	304.08	4.60	-50.68
CC(C)(C)N1C=C(CC(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004769248	0	40	-1.0	-52.81	342.70	3.41	-49.40
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O=C(CCNC1=CN=CN=C1)[N-]S(=O)(=O)CC1CC1	REAL250004769250	0	34	-1.0	-47.71	304.85	0.59	-47.12
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O=C([N-]S(=O)(=O)CC1CC1)C1CCCC(F)(F)CC1	REAL250004769252	0	37	-1.0	-51.89	301.73	3.73	-48.16
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CN1C=C(OCC(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004769255	0	32	-1.0	-53.41	293.65	1.17	-52.24
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CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769258	0	40	-1.0	-51.48	318.52	4.19	-47.29
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O=C([N-]S(=O)(=O)CC1CC1)C1CC2=CC=CN=C2C1	REAL250004769262	0	34	-1.0	-50.66	297.13	2.89	-47.77
CC1=CN2C(C(=O)[N-]S(=O)(=O)CC3CC3)=CN=C2S1	REAL250004769263	0	31	-1.0	-54.41	296.05	3.46	-50.95
CC(C)(C)C1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004769264	0	39	-1.0	-57.07	330.20	3.47	-53.60
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCOC1	REAL250004769265	0	35	-1.0	-47.27	292.51	1.23	-46.04
O=C([N-]S(=O)(=O)CC1CC1)C1COC2COCC21	REAL250004769266	0	34	-1.0	-53.14	284.84	-0.47	-53.61
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CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004769268	0	30	-1.0	-57.00	274.89	1.79	-55.21
CC1CCOC1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769269	0	35	-1.0	-54.80	290.38	2.01	-52.79
CC(C)(C)C1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004769270	0	39	-1.0	-51.13	329.04	3.53	-47.60
COC1CC(CC(=O)[N-]S(=O)(=O)CC2CC2)C1(C)C	REAL250004769271	0	41	-1.0	-53.03	336.25	2.81	-50.22
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=NN1C	REAL250004769272	0	31	-1.0	-60.80	280.74	1.16	-59.64
O=C([N-]S(=O)(=O)CC1CC1)C1CCC2(CC2(F)F)C1	REAL250004769273	0	35	-1.0	-48.63	308.04	3.99	-44.64
O=C([N-]S(=O)(=O)CC1CC1)C1CCCC2C1C2(F)F	REAL250004769274	0	35	-1.0	-55.31	298.60	3.80	-51.51
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC1CC1)C2	REAL250004769275	0	36	-1.0	-49.88	309.05	4.29	-45.59
O=C([N-]S(=O)(=O)CC1CC1)C1=CC(C2CCCC2)=NN1	REAL250004769276	0	38	-1.0	-48.02	323.24	2.41	-45.61
O=C([N-]S(=O)(=O)CC1CC1)C1CCC2C1C2(F)F	REAL250004769277	0	32	-1.0	-48.94	285.18	3.34	-45.60
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CC1=C(Cl)C=NN1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769279	0	31	-1.0	-49.94	297.41	1.97	-47.97
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=CC=C21	REAL250004769280	0	33	-1.0	-70.87	300.34	1.65	-69.22
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CCCOCCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769284	0	37	-1.0	-50.18	318.45	2.22	-47.96
O=C([N-]S(=O)(=O)CC1CC1)C1=CN2C=NN=C2C=N1	REAL250004769285	0	29	-1.0	-48.30	274.32	2.39	-45.91
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC2=NC=CC=C12	REAL250004769286	0	33	-1.0	-53.32	293.31	3.32	-50.00
CC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004769287	0	36	-1.0	-62.78	313.90	4.40	-58.38
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CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769289	0	42	-1.0	-48.81	325.41	4.09	-44.72
COC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC1CC1)C2	REAL250004769290	0	39	-1.0	-49.79	328.95	2.73	-47.06
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CC3)C[C@@H]12	REAL250004769291	0	33	-1.0	-56.44	292.28	1.60	-54.84
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2CC2)CO1	REAL250004769292	0	38	-1.0	-48.56	307.88	1.93	-46.63
O=C(CC1CCCNC(=O)C1)[N-]S(=O)(=O)CC1CC1	REAL250004769293	0	38	-1.0	-63.58	312.15	0.44	-63.14
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC1C(F)(F)F	REAL250004769294	0	31	-1.0	-46.06	282.71	2.94	-43.12
O=C([N-]S(=O)(=O)CC1CC1)C1CCCCC12CCC2	REAL250004769295	0	41	-1.0	-51.85	318.03	4.80	-47.05
CC12CC(C(=O)[N-]S(=O)(=O)CC3CC3)(CO1)CCC2	REAL250004769296	0	39	-1.0	-49.80	312.60	2.17	-47.63
O=C([N-]S(=O)(=O)CC1CC1)C12CCCC1C2(F)F	REAL250004769297	0	32	-1.0	-52.03	285.21	3.31	-48.72
CN1C=NC2=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=CC=C21	REAL250004769298	0	34	-1.0	-70.30	305.44	4.50	-65.80
O=C([N-]S(=O)(=O)CC1CC1)C12CCCCC1C2(F)F	REAL250004769299	0	35	-1.0	-50.67	298.19	3.76	-46.91
O=C([N-]S(=O)(=O)CC1CC1)C1=C(C2CC2)C=CO1	REAL250004769300	0	32	-1.0	-55.95	287.66	3.04	-52.91
CC1(CC(=O)[N-]S(=O)(=O)CC2CC2)CCCO1	REAL250004769301	0	35	-1.0	-53.56	291.08	2.27	-51.29
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004769302	0	34	-1.0	-55.99	305.59	0.58	-55.41
O=C([N-]S(=O)(=O)CC1CC1)C1C2C3CC1C(=O)C32	REAL250004769303	0	32	-1.0	-59.55	281.47	2.70	-56.85
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CN2N=NC=C12	REAL250004769304	0	30	-1.0	-51.67	277.53	1.75	-49.92
CN1C=NC2=C1CCCC2C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769305	0	38	-1.0	-62.63	320.50	4.59	-58.04
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)CC1CC1	REAL250004769306	0	35	-1.0	-49.78	300.20	4.07	-45.71
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004769307	0	34	-1.0	-51.43	302.13	1.70	-49.73
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769308	0	39	-1.0	-49.85	315.31	3.85	-46.00
CC(C)N(C)C(=O)CCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769309	0	40	-1.0	-49.76	335.30	2.40	-47.36
O=C(CC1=CSC(Cl)=C1)[N-]S(=O)(=O)CC1CC1	REAL250004769310	0	28	-1.0	-46.18	286.96	3.16	-43.02
O=C([N-]S(=O)(=O)CC1CC1)C12CCC(F)(CC1)C2	REAL250004769311	0	35	-1.0	-49.80	295.12	3.47	-46.33
CC(CC(=O)[N-]S(=O)(=O)CC1CC1)CC(F)(F)F	REAL250004769312	0	33	-1.0	-48.52	292.60	2.94	-45.58
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769313	0	38	-1.0	-51.95	318.34	4.43	-47.52
O=C([N-]S(=O)(=O)CC1CC1)C1CCCC12CCC2	REAL250004769314	0	38	-1.0	-52.73	307.22	4.13	-48.60
CC1COC2=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=CC=C21	REAL250004769315	0	36	-1.0	-62.65	313.31	4.35	-58.30
O=C([N-]S(=O)(=O)CC1CC1)C1=CN=C2CCOCC2=C1	REAL250004769316	0	35	-1.0	-50.62	306.48	1.28	-49.34
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)CC3CC3)CN12	REAL250004769317	0	34	-1.0	-46.58	298.77	3.03	-43.55
CC12CC(CC(=O)[N-]S(=O)(=O)CC3CC3)(C1)CO2	REAL250004769318	0	36	-1.0	-51.25	302.55	1.78	-49.47
O=C([N-]S(=O)(=O)CC1CC1)C1=CN=C2C=CC=CN12	REAL250004769319	0	31	-1.0	-57.70	281.95	3.61	-54.09
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004769320	0	41	-1.0	-52.29	316.46	4.56	-47.73
O=C([N-]S(=O)(=O)CC1CC1)C1=NC=C2C=CSC2=C1	REAL250004769321	0	30	-1.0	-57.24	290.34	2.51	-54.73
O=C(CCC12CCC(CC1)C2)[N-]S(=O)(=O)CC1CC1	REAL250004769322	0	41	-1.0	-49.11	328.54	4.91	-44.20
O=C(CC12CC(C1)C(=O)NC2)[N-]S(=O)(=O)CC1CC1	REAL250004769323	0	36	-1.0	-49.01	302.97	0.07	-48.94
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1C#N	REAL250004769324	0	31	-1.0	-45.90	292.73	2.10	-43.80
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=C(C#N)C=C1	REAL250004769325	0	35	-1.0	-47.26	317.67	4.51	-42.75
O=C([N-]S(=O)(=O)CC1CC1)C(F)C1CCOC1	REAL250004769326	0	32	-1.0	-47.50	278.29	0.69	-46.81
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004769327	0	38	-1.0	-54.89	314.31	3.11	-51.78
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2SN=CC2=C1	REAL250004769328	0	30	-1.0	-47.90	289.17	3.21	-44.69
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(CCC2)CO1	REAL250004769329	0	36	-1.0	-54.51	302.66	2.85	-51.66
O=C(CC1CCCCC1(F)F)[N-]S(=O)(=O)CC1CC1	REAL250004769330	0	37	-1.0	-47.89	309.75	3.90	-43.99
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(CC(F)C2)C1	REAL250004769331	0	35	-1.0	-49.54	302.16	3.86	-45.68
O=C([N-]S(=O)(=O)CC1CC1)C1=CC2=CN=NN2C=C1	REAL250004769332	0	30	-1.0	-47.52	278.98	1.59	-45.93
O=C([N-]S(=O)(=O)CC1CC1)C1CCCC2=NC=CC=C21	REAL250004769333	0	37	-1.0	-49.84	309.02	4.03	-45.81
CN1C=C(SCC(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004769334	0	32	-1.0	-50.85	303.65	1.90	-48.95
O=C(CC1CC2(CCC2)CO1)[N-]S(=O)(=O)CC1CC1	REAL250004769335	0	39	-1.0	-53.93	323.36	3.28	-50.65
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C(CCF)C=C1	REAL250004769336	0	34	-1.0	-52.97	307.03	4.60	-48.37
O=C([N-]S(=O)(=O)CC1CC1)C1CC2=CSC=C2C1	REAL250004769337	0	32	-1.0	-48.65	292.41	3.61	-45.04
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=CC2=N1	REAL250004769338	0	34	-1.0	-48.32	305.82	4.19	-44.13
CC1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=C2C=CNC2=N1	REAL250004769339	0	33	-1.0	-58.47	299.54	1.93	-56.54
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004769340	0	43	-1.0	-50.07	320.23	4.34	-45.73
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004769341	0	43	-1.0	-51.29	331.47	4.70	-46.59
COC1=CN=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004769342	0	30	-1.0	-53.32	278.21	-0.70	-54.02
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769343	0	31	-1.0	-49.01	283.93	2.95	-46.06
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769344	0	35	-1.0	-46.40	297.27	-0.35	-46.75
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769345	0	37	-1.0	-50.68	306.17	3.67	-47.01
CC1(C)CC(CC(=O)[N-]S(=O)(=O)CC2CC2)CO1	REAL250004769346	0	38	-1.0	-49.75	315.69	2.15	-47.60
O=C(CC1CCC(=O)NC1=O)[N-]S(=O)(=O)CC1CC1	REAL250004769347	0	34	-1.0	-59.40	296.64	0.37	-59.03
O=C([N-]S(=O)(=O)CC1CC1)C1CCCCC(=O)C1	REAL250004769348	0	36	-1.0	-48.96	296.39	2.74	-46.22
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769349	0	33	-1.0	-47.61	297.59	0.98	-46.63
O=C([N-]S(=O)(=O)CC1CC1)C1CCC2(CCC2)O1	REAL250004769350	0	36	-1.0	-55.50	304.32	3.08	-52.42
CC1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004769351	0	40	-1.0	-49.96	312.60	4.20	-45.76
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2CCC2=C1	REAL250004769352	0	32	-1.0	-56.50	285.09	4.37	-52.13
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[C@@H]1C(F)F	REAL250004769353	0	28	-1.0	-55.44	253.58	2.23	-53.21
CC(C(=O)[N-]S(=O)(=O)CC1CC1)N1C=CC(C2CC2)=N1	REAL250004769354	0	38	-1.0	-47.74	329.25	3.43	-44.31
O=C([N-]S(=O)(=O)CC1CC1)C1=NC2=NC=CN2C=C1	REAL250004769355	0	30	-1.0	-59.25	279.95	4.03	-55.22
COC(=O)C1CCC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769356	0	37	-1.0	-55.89	318.20	3.14	-52.75
CC1=NNC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1Cl	REAL250004769357	0	28	-1.0	-46.32	275.52	0.41	-45.91
O=C([N-]S(=O)(=O)CC1CC1)C1(C2=NC=CC=C2F)CC1	REAL250004769358	0	34	-1.0	-57.35	310.87	3.24	-54.11
N#CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC(=O)C1	REAL250004769359	0	28	-1.0	-41.82	268.77	1.16	-40.66
CC12CC(C(=O)[N-]S(=O)(=O)CC3CC3)(C1)CCO2	REAL250004769360	0	36	-1.0	-50.02	298.48	1.75	-48.27
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769361	0	34	-1.0	-50.50	295.94	2.69	-47.81
O=C([N-]S(=O)(=O)CC1CC1)C1=CN(CC(F)F)N=C1	REAL250004769362	0	31	-1.0	-51.55	295.30	1.91	-49.64
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCCNC1=O	REAL250004769363	0	38	-1.0	-63.57	307.38	0.11	-63.46
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)CC1CC1	REAL250004769364	0	33	-1.0	-50.84	286.42	2.33	-48.51
O=C([N-]S(=O)(=O)CC1CC1)C1CC(C2CCC2)C1	REAL250004769365	0	38	-1.0	-51.78	314.94	4.56	-47.22
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004769366	0	34	-1.0	-54.44	316.11	4.59	-49.85
O=C([N-]S(=O)(=O)CC1CC1)C1CCCC2(CCC2)C1	REAL250004769367	0	41	-1.0	-51.43	325.95	4.81	-46.62
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)C=CCCC1	REAL250004769368	0	35	-1.0	-50.23	290.20	3.49	-46.74
O=C([N-]S(=O)(=O)CC1CC1)C1CC2CCCCCCC21	REAL250004769369	0	44	-1.0	-51.24	332.90	5.20	-46.04
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC2=C1COC2	REAL250004769370	0	33	-1.0	-54.63	291.03	2.29	-52.34
CC1CC(C(=O)[N-]S(=O)(=O)CC2CC2)CCS1	REAL250004769371	0	35	-1.0	-47.46	293.89	3.71	-43.75
O=C([N-]S(=O)(=O)CC1CC1)C1=NN2CC3(CC3)CC2=C1	REAL250004769372	0	36	-1.0	-60.63	317.15	2.84	-57.79
O=C([N-]S(=O)(=O)CC1CC1)C1(C2CCC2)CC1	REAL250004769373	0	35	-1.0	-52.90	292.56	3.89	-49.01
O=C([N-]S(=O)(=O)CC1CC1)C1(C2=CC=NC=C2)CC1	REAL250004769374	0	34	-1.0	-50.37	296.25	3.66	-46.71
COC12CCC(C(=O)[N-]S(=O)(=O)CC3CC3)(CC1)C2	REAL250004769375	0	39	-1.0	-52.19	319.74	2.23	-49.96
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769376	0	33	-1.0	-48.48	285.46	2.71	-45.77
O=C(CC1=CC=C2OC=NC2=C1)[N-]S(=O)(=O)CC1CC1	REAL250004769377	0	33	-1.0	-54.17	301.66	0.50	-53.67
COC1CC(CCC(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769378	0	38	-1.0	-50.84	323.12	2.42	-48.42
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)N2C=CC=CC2=N1	REAL250004769379	0	34	-1.0	-57.64	299.85	4.19	-53.45
CC(C)CC1=NC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004769380	0	38	-1.0	-51.42	330.98	2.87	-48.55
O=C([N-]S(=O)(=O)CC1CC1)C12CC3CC(CC(C3)O1)C2	REAL250004769381	0	40	-1.0	-55.89	314.37	2.84	-53.05
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)CC2CC2)=NO1	REAL250004769382	0	33	-1.0	-54.46	295.06	2.38	-52.08
O=C([N-]S(=O)(=O)CC1CC1)C1(F)CC2(CCC2)C1	REAL250004769383	0	35	-1.0	-48.93	301.98	3.80	-45.13
O=C([N-]S(=O)(=O)CC1CC1)C1=NNC=C1C1CCC1	REAL250004769384	0	35	-1.0	-49.58	303.27	1.96	-47.62
O=C([N-]S(=O)(=O)CC1CC1)C1=C(C2CCC2)C=NN1	REAL250004769384	1	35	-1.0	-49.58	303.27	1.96	-47.62
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC2CC2)CC(C)O1	REAL250004769385	0	41	-1.0	-50.85	329.33	2.65	-48.20
O=C([N-]S(=O)(=O)CC1CC1)[C@]12COC[C@H]1C2(F)F	REAL250004769386	0	30	-1.0	-49.02	277.86	0.72	-48.30
O=C(CC1=C2NC=CC=C2N=C1)[N-]S(=O)(=O)CC1CC1	REAL250004769387	0	34	-1.0	-66.48	306.31	1.78	-64.70
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769388	0	35	-1.0	-45.93	296.98	-0.61	-46.54
CCC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=CS1	REAL250004769389	0	31	-1.0	-52.06	287.12	3.37	-48.69
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769390	0	37	0.0	-56.72	305.05	3.08	-53.64
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=N1	REAL250004769391	0	36	-1.0	-53.00	321.48	1.62	-51.38
COC(=O)[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1(C)C	REAL250004769392	0	37	-1.0	-52.66	316.90	3.12	-49.54
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=NN1C	REAL250004769393	0	37	-1.0	-59.91	324.28	2.68	-57.23
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004769394	0	37	-1.0	-49.34	321.36	3.29	-46.05
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004769395	0	43	0.0	-52.59	328.80	3.96	-48.63
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=NO1	REAL250004769396	0	36	-1.0	-53.35	317.80	3.10	-50.25
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769397	0	34	-1.0	-54.32	305.64	3.18	-51.14
CC1=[NH+]C=C2C=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=CN21	REAL250004769398	0	34	-1.0	-49.28	305.99	4.23	-45.05
CC1=NC=C2C=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=CN21	REAL250004769398	1	34	-1.0	-49.28	305.99	4.23	-45.05
O=C([N-]S(=O)(=O)CC1CC1)C1=CN=C2COCCC2=C1	REAL250004769399	0	35	-1.0	-50.63	306.50	1.28	-49.35
O=C([N-]S(=O)(=O)CC1CC1)C(F)C1CCOCC1	REAL250004769400	0	35	-1.0	-47.34	294.89	1.46	-45.88
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769401	0	33	-1.0	-51.23	281.26	2.33	-48.90
N#CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2CC2C1	REAL250004769402	0	33	-1.0	-45.87	293.11	3.31	-42.56
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769403	0	39	-1.0	-47.92	322.51	2.59	-45.33
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769404	0	35	-1.0	-46.73	298.13	-0.57	-47.30
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004769405	0	33	-1.0	-51.09	287.87	-0.30	-51.39
CC1=C(C(N)=O)C=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769406	0	35	-1.0	-61.01	302.18	0.44	-60.57
CC1CC(CC(=O)[N-]S(=O)(=O)CC2CC2)C(C)O1	REAL250004769407	0	38	-1.0	-47.46	310.80	2.00	-45.46
O=C([N-]S(=O)(=O)CC1CC1)C1=COC(Cl)=C1	REAL250004769408	0	25	-1.0	-48.60	257.35	1.54	-47.06
O=C([N-]S(=O)(=O)CC1CC1)C1=C2C=CC=CC2=NS1	REAL250004769409	0	30	-1.0	-53.02	287.32	2.84	-50.18
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)SC(F)=C1	REAL250004769410	0	28	-1.0	-46.24	272.05	2.71	-43.53
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)[C@@H]1C(F)F	REAL250004769411	0	34	-1.0	-46.35	292.78	3.27	-43.08
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=CC=C21	REAL250004769412	0	33	-1.0	-70.87	300.34	1.65	-69.22
O=C([N-]S(=O)(=O)CC1CC1)C1=CC(C2CC2)=CC=N1	REAL250004769413	0	34	-1.0	-56.80	302.85	3.22	-53.58
COC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(C)=N1	REAL250004769414	0	33	-1.0	-45.05	296.04	-1.69	-46.74
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769415	0	36	-1.0	-48.30	312.70	3.11	-45.19
O=C([N-]S(=O)(=O)CC1CC1)C1C2C3CC1CC32	REAL250004769416	0	33	-1.0	-52.52	277.48	3.56	-48.96
O=C([N-]S(=O)(=O)CC1CC1)C1CC(N2C=CN=C2)C1	REAL250004769417	0	35	-1.0	-53.37	305.41	3.92	-49.45
O=C([N-]S(=O)(=O)CC1CC1)C1CCCN2C=NN=C12	REAL250004769418	0	34	-1.0	-60.50	294.43	3.72	-56.78
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CN1C	REAL250004769419	0	32	-1.0	-61.27	285.91	3.02	-58.25
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(F)=C1	REAL250004769420	0	34	-1.0	-57.47	304.99	4.52	-52.95
CCOC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=CS1	REAL250004769421	0	32	-1.0	-60.09	300.48	3.18	-56.91
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769422	0	37	0.0	-65.49	322.40	3.27	-62.22
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769423	0	40	0.0	-51.40	318.69	3.60	-47.80
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769423	1	40	0.0	-51.40	318.69	3.60	-47.80
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004769424	0	35	-1.0	-52.10	307.84	4.97	-47.13
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004769425	0	38	-1.0	-53.33	322.72	5.37	-47.96
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769426	0	43	0.0	-51.21	340.19	4.35	-46.86
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004769426	1	43	0.0	-51.21	340.19	4.35	-46.86
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004769427	0	34	-1.0	-49.11	299.67	4.61	-44.50
CCCCCCOCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769428	0	44	-1.0	-49.68	360.93	2.94	-46.74
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004769429	0	29	-1.0	-46.89	277.47	0.35	-46.54
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004769430	0	36	-1.0	-54.18	313.18	0.81	-53.37
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004769431	0	35	-1.0	-46.79	310.93	2.19	-44.60
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004769432	0	36	-1.0	-48.65	292.77	-0.39	-49.04
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004769433	0	32	-1.0	-45.29	290.69	1.97	-43.32
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769434	0	35	-1.0	-52.47	309.28	2.11	-50.36
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N(C)C(C)C)O1	REAL250004769435	0	36	-1.0	-52.14	314.03	1.99	-50.15
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004769436	0	33	-1.0	-50.54	298.84	2.23	-48.31
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004769437	0	41	-1.0	-48.45	320.22	2.71	-45.74
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004769438	0	32	-1.0	-44.61	290.82	1.98	-42.63
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C(C)S1	REAL250004769439	0	35	-1.0	-51.64	309.16	2.27	-49.37
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C1F	REAL250004769440	0	35	-1.0	-49.43	304.69	2.55	-46.88
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=N1	REAL250004769441	0	35	-1.0	-47.03	305.10	-1.44	-48.47
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004769442	0	39	-1.0	-50.65	306.39	2.28	-48.37
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004769443	0	32	-1.0	-52.50	290.53	2.36	-50.14
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004769444	0	32	-1.0	-46.82	283.58	1.95	-44.87
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004769445	0	32	-1.0	-47.23	293.90	2.40	-44.83
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004769446	0	31	-1.0	-49.55	272.97	0.07	-49.48
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004769447	0	32	-1.0	-47.55	289.78	1.58	-45.97
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)SC=C1	REAL250004769448	0	32	-1.0	-50.62	286.09	1.45	-49.17
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)S1	REAL250004769449	0	32	-1.0	-51.68	290.99	1.55	-50.13
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004769450	0	32	-1.0	-50.15	294.73	2.35	-47.80
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004769451	0	33	-1.0	-51.84	292.12	1.16	-50.68
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C1	REAL250004769452	0	36	-1.0	-50.95	306.58	1.20	-49.75
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004769453	0	32	-1.0	-56.79	282.56	1.92	-54.87
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004769454	0	32	-1.0	-52.74	277.18	1.88	-50.86
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004769455	0	38	-1.0	-48.04	320.95	3.27	-44.77
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004769456	0	38	-1.0	-49.13	301.72	2.03	-47.10
CCCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769457	0	37	-1.0	-47.40	304.86	1.77	-45.63
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C1	REAL250004769458	0	41	-1.0	-52.03	337.33	3.80	-48.23
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004769459	0	29	-1.0	-51.52	269.16	0.69	-50.83
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=CO1	REAL250004769460	0	32	-1.0	-51.21	278.74	0.54	-50.67
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004769461	0	36	-1.0	-49.58	294.90	2.02	-47.56
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004769462	0	33	-1.0	-49.65	299.14	2.20	-47.45
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769463	0	41	-1.0	-48.20	342.36	3.94	-44.26
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769464	0	36	-1.0	-54.82	307.48	1.14	-53.68
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004769465	0	33	-1.0	-46.35	297.98	2.28	-44.07
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769466	0	35	-1.0	-51.79	294.05	2.51	-49.28
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769467	0	38	-1.0	-52.27	315.44	3.17	-49.10
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769468	0	38	-1.0	-53.90	320.81	3.16	-50.74
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004769469	0	41	-1.0	-47.56	326.15	2.89	-44.67
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004769470	0	32	-1.0	-50.67	284.41	1.91	-48.76
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004769471	0	29	-1.0	-50.72	269.19	0.77	-49.95
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004769472	0	37	-1.0	-46.09	293.56	1.33	-44.76
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004769473	0	32	-1.0	-49.80	288.95	1.99	-47.81
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=NN1C	REAL250004769474	0	35	-1.0	-51.87	297.95	-0.01	-51.88
CCCC1=NNC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769475	0	38	-1.0	-45.81	324.01	0.22	-45.59
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004769476	0	34	-1.0	-65.07	301.71	0.68	-64.39
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C1	REAL250004769477	0	38	-1.0	-52.29	320.06	3.32	-48.97
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)=C1	REAL250004769478	0	38	-1.0	-51.89	315.43	3.19	-48.70
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004769479	0	35	-1.0	-51.91	304.97	2.50	-49.41
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769480	0	35	-1.0	-53.39	299.41	2.51	-50.88
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C1C	REAL250004769481	0	38	-1.0	-54.02	316.37	3.05	-50.97
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004769482	0	44	-1.0	-47.62	341.73	3.45	-44.17
CC(C)CCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769483	0	37	-1.0	-47.57	300.93	1.51	-46.06
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)S1	REAL250004769484	0	34	-1.0	-49.76	303.10	0.24	-49.52
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004769485	0	32	-1.0	-51.19	282.41	-0.49	-51.68
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004769486	0	36	-1.0	-48.59	294.38	1.88	-46.71
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C(C)O1	REAL250004769487	0	35	-1.0	-51.69	300.65	1.36	-50.33
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769488	0	39	-1.0	-51.49	327.02	3.51	-47.98
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004769489	0	29	-1.0	-45.88	286.20	1.39	-44.49
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769490	0	39	-1.0	-51.07	331.71	3.60	-47.47
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769491	0	38	-1.0	-49.30	316.31	2.95	-46.35
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004769492	0	39	-1.0	-54.16	323.56	3.75	-50.41
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004769493	0	36	-1.0	-53.33	311.66	-1.34	-54.67
CC(C)N(C)S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004769494	0	30	-1.0	-50.61	284.24	0.51	-50.10
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004769495	0	35	-1.0	-53.16	307.48	2.11	-51.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004769496	0	41	-1.0	-47.72	334.39	3.72	-44.00
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004769497	0	33	-1.0	-52.87	282.08	1.68	-51.19
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C1	REAL250004769498	0	39	-1.0	-50.93	330.88	3.66	-47.27
CSC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769499	0	32	-1.0	-49.52	281.05	0.49	-49.03
CCSCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769500	0	35	-1.0	-45.48	306.56	1.57	-43.91
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)O1	REAL250004769501	0	35	-1.0	-52.53	303.82	1.34	-51.19
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004769502	0	36	-1.0	-62.89	312.50	-1.38	-64.27
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004769503	0	39	-1.0	-48.90	319.07	-0.02	-48.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004769504	0	35	-1.0	-46.31	302.81	0.62	-45.69
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=NN1C	REAL250004769505	0	38	-1.0	-52.45	320.28	0.73	-51.72
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004769506	0	39	-1.0	-49.63	317.46	0.58	-49.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004769507	0	34	-1.0	-49.16	285.48	-1.17	-50.33
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004769508	0	34	-1.0	-45.81	294.48	1.13	-44.68
CC(C)N(C)S(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004769509	0	42	-1.0	-50.49	336.01	2.49	-48.00
COCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769510	0	35	-1.0	-49.14	295.53	-0.72	-49.86
CCOC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769511	0	35	-1.0	-50.60	295.16	0.49	-50.11
CCOCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769512	0	38	-1.0	-48.96	317.39	0.25	-48.71
CC(C)OCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769513	0	38	-1.0	-45.96	316.16	0.23	-45.73
CC1=CNC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769514	0	33	-1.0	-57.24	283.34	0.30	-56.94
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004769515	0	36	-1.0	-48.48	312.13	0.63	-47.85
CC(C)N(C)S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004769516	0	36	-1.0	-50.49	306.61	1.37	-49.12
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C1	REAL250004769517	0	35	-1.0	-52.81	298.58	2.56	-50.25
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004769518	0	38	-1.0	-48.44	303.56	2.08	-46.36
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1C	REAL250004769519	0	38	-1.0	-52.42	310.88	3.05	-49.37
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004769520	0	32	-1.0	-47.18	290.36	1.37	-45.81
CCCCC(CC)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769521	0	43	-1.0	-47.46	337.88	3.55	-43.91
CCC(CC)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769522	0	37	-1.0	-47.33	294.88	2.01	-45.32
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004769523	0	36	-1.0	-57.57	320.23	3.01	-54.56
CCC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1=CC=CC=C1	REAL250004769524	0	41	-1.0	-49.87	336.04	3.67	-46.20
CCCCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769525	0	40	-1.0	-47.14	325.53	2.59	-44.55
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769526	0	39	-1.0	-50.16	333.86	-1.90	-52.06
CC(=O)NCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769527	0	35	-1.0	-54.76	301.18	-2.24	-57.00
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004769528	0	36	-1.0	-53.54	296.46	0.52	-53.02
COCCSCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769529	0	36	-1.0	-47.09	318.56	-0.16	-47.25
CCOC1CC1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769530	0	36	-1.0	-47.46	305.63	0.17	-47.29
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)O1	REAL250004769531	0	32	-1.0	-52.79	282.33	0.56	-52.23
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004769532	0	39	-1.0	-50.38	321.50	4.25	-46.13
C=CCSCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769533	0	33	-1.0	-48.57	296.88	1.37	-47.20
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)OC=C1	REAL250004769534	0	32	-1.0	-52.46	278.31	0.42	-52.04
CC1=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C(C)O1	REAL250004769535	0	38	-1.0	-54.39	325.74	1.97	-52.42
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)N1C	REAL250004769536	0	36	-1.0	-53.50	302.23	2.17	-51.33
COCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)O1	REAL250004769537	0	36	-1.0	-53.23	315.99	-0.38	-53.61
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769538	0	35	-1.0	-48.65	300.43	2.58	-46.07
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004769539	0	37	-1.0	-51.58	313.89	1.69	-49.89
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004769540	0	36	-1.0	-46.51	310.99	0.21	-46.30
CC(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)CC(C)(C)C	REAL250004769541	0	46	-1.0	-47.88	348.40	3.06	-44.82
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C(C)N1C	REAL250004769542	0	39	-1.0	-58.56	322.39	2.32	-56.24
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004769543	0	35	-1.0	-47.72	301.70	1.39	-46.33
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004769544	0	35	-1.0	-47.12	311.18	2.36	-44.76
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769545	0	34	-1.0	-46.76	299.16	0.58	-46.18
CC(C)N(C)S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004769546	0	39	-1.0	-50.60	319.06	1.88	-48.72
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769547	0	38	-1.0	-45.93	319.89	-1.23	-47.16
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004769548	0	35	-1.0	-47.40	302.77	0.41	-46.99
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769549	0	35	-1.0	-48.38	296.43	-0.57	-48.95
CC(C)SCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769550	0	35	-1.0	-48.97	303.16	1.40	-47.57
CCCCSCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769551	0	38	-1.0	-48.16	327.89	2.35	-45.81
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004769552	0	32	-1.0	-51.84	288.96	1.99	-49.85
CC1=CC(OCC(=O)[N-]S(=O)(=O)N(C)C(C)C)=NO1	REAL250004769553	0	35	-1.0	-52.19	308.30	-0.67	-52.86
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004769554	0	40	-1.0	-55.24	337.09	-3.45	-58.69
CSCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769555	0	32	-1.0	-45.39	285.10	0.68	-44.71
CC(C)N(C)S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004769556	0	38	-1.0	-49.42	319.76	1.88	-47.54
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769557	0	37	-1.0	-48.37	317.51	1.20	-47.17
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769558	0	37	-1.0	-47.55	320.59	1.32	-46.23
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004769559	0	35	-1.0	-69.53	304.64	0.62	-68.91
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004769559	1	35	-1.0	-55.70	302.42	0.64	-55.06
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004769560	0	29	-1.0	-44.75	283.06	1.29	-43.46
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)S1	REAL250004769561	0	35	-1.0	-51.42	312.50	2.34	-49.08
CCCCCCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769562	0	46	-1.0	-47.42	368.53	4.15	-43.27
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769563	0	36	-1.0	-58.34	305.33	2.41	-55.93
CCCCCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769564	0	43	-1.0	-47.15	347.03	3.37	-43.78
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004769565	0	41	-1.0	-50.55	332.16	3.39	-47.16
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004769566	0	41	-1.0	-48.86	342.44	4.05	-44.81
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769567	0	38	-1.0	-46.28	321.35	-0.01	-46.29
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004769568	0	35	-1.0	-61.49	306.73	2.15	-59.34
CCCSCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769569	0	35	-1.0	-48.35	306.39	1.57	-46.78
CC(=CC(=O)[N-]S(=O)(=O)N(C)C(C)C)C1CC1	REAL250004769570	0	36	-1.0	-49.75	297.96	2.19	-47.56
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004769571	0	34	-1.0	-61.45	301.53	-3.67	-65.12
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004769572	0	40	-1.0	-50.39	320.73	3.36	-47.03
CC(=CC(=O)[N-]S(=O)(=O)N(C)C(C)C)C1=CC=CC=C1	REAL250004769573	0	39	-1.0	-49.66	329.51	3.79	-45.87
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004769574	0	36	-1.0	-51.34	294.97	2.09	-49.25
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004769575	0	38	-1.0	-49.79	323.76	1.06	-48.73
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004769576	0	28	-1.0	-49.53	278.09	-0.65	-50.18
CCCCSC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769577	0	41	-1.0	-49.34	346.34	2.92	-46.42
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004769578	0	34	-1.0	-48.11	305.74	0.39	-47.72
CC(C)CCSCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769579	0	41	-1.0	-47.96	345.46	2.86	-45.10
CCOC(CC)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769580	0	38	-1.0	-49.93	316.19	1.36	-48.57
CC(C)COC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769581	0	41	-1.0	-50.90	336.76	1.97	-48.93
CCCC(C)=CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769582	0	38	-1.0	-49.27	313.03	2.30	-46.97
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)S1	REAL250004769583	0	35	-1.0	-48.51	311.66	2.38	-46.13
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)SC=C1	REAL250004769584	0	35	-1.0	-50.96	306.57	2.17	-48.79
CC(C)N(C)S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004769585	0	31	-1.0	-62.49	281.07	-3.47	-65.96
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004769586	0	39	-1.0	-54.83	320.49	3.72	-51.11
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004769587	0	39	-1.0	-51.11	326.60	2.09	-49.02
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004769588	0	38	-1.0	-47.31	308.25	2.27	-45.04
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004769589	0	44	-1.0	-48.69	337.19	3.18	-45.51
CC(C)OCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769590	0	35	-1.0	-50.23	295.21	0.53	-49.70
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004769591	0	42	-1.0	-47.52	339.80	3.74	-43.78
CCC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)S1	REAL250004769592	0	34	-1.0	-49.70	307.58	0.37	-49.33
C=CCCOCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769593	0	36	-1.0	-49.57	309.25	1.16	-48.41
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(=O)N1	REAL250004769594	0	35	-1.0	-66.51	302.19	-0.34	-66.85
COCCOCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769595	0	39	-1.0	-47.61	329.51	-1.25	-48.86
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004769596	0	33	-1.0	-44.63	280.91	-2.97	-47.60
CCCCOC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769597	0	41	-1.0	-50.51	338.16	2.06	-48.45
CC(C)CCOCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769598	0	41	-1.0	-49.62	335.50	1.89	-47.73
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769599	0	44	-1.0	-50.43	355.73	2.58	-47.85
COCCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769600	0	38	-1.0	-46.92	317.03	0.06	-46.86
C=CCCOC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769601	0	39	-1.0	-50.48	329.47	1.84	-48.64
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004769602	0	37	-1.0	-51.43	313.98	1.14	-50.29
CC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)S1	REAL250004769603	0	31	-1.0	-50.03	286.09	-0.39	-50.42
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004769604	0	32	-1.0	-53.87	295.91	0.16	-53.71
CCC(OC)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769605	0	35	-1.0	-49.14	293.63	0.42	-48.72
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004769606	0	32	-1.0	-46.90	276.93	-0.01	-46.91
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004769607	0	32	-1.0	-45.81	285.15	1.56	-44.25
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004769608	0	35	-1.0	-50.95	303.19	0.22	-50.73
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769609	0	38	-1.0	-48.27	320.68	1.40	-46.87
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769610	0	38	-1.0	-49.40	320.96	3.13	-46.27
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004769611	0	41	-1.0	-48.96	312.50	2.44	-46.52
COC(C)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769612	0	35	-1.0	-49.42	292.35	0.12	-49.30
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004769613	0	32	-1.0	-55.41	288.85	1.98	-53.43
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004769614	0	44	-1.0	-48.54	334.02	3.10	-45.44
CCCC(C)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769615	0	40	-1.0	-47.17	317.49	2.28	-44.89
CCSC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)C	REAL250004769616	0	41	-1.0	-50.27	336.69	2.81	-47.46
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769617	0	43	-1.0	-47.69	335.61	2.76	-44.93
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769618	0	35	-1.0	-56.78	303.96	2.59	-54.19
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004769619	0	39	-1.0	-54.88	325.62	0.54	-54.34
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769620	0	41	-1.0	-49.81	338.11	3.67	-46.14
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004769621	0	36	-1.0	-46.77	293.55	-0.41	-47.18
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004769622	0	28	-1.0	-54.47	263.71	-1.36	-55.83
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004769623	0	42	-1.0	-49.66	325.22	3.01	-46.65
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004769624	0	38	-1.0	-54.46	323.44	1.24	-53.22
CCOCCOC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769625	0	42	-1.0	-53.08	350.64	0.71	-52.37
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)N=CO1	REAL250004769626	0	31	-1.0	-53.03	274.82	-2.90	-55.93
COC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)SC=C1	REAL250004769627	0	33	-1.0	-59.15	297.39	1.07	-58.08
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C1	REAL250004769628	0	41	-1.0	-50.02	338.72	3.62	-46.40
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004769629	0	38	-1.0	-50.11	301.93	1.88	-48.23
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004769630	0	35	-1.0	-69.25	300.96	0.97	-68.28
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004769631	0	39	-1.0	-50.20	322.68	3.49	-46.71
COC(=O)NCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769632	0	36	-1.0	-50.33	311.99	-2.83	-53.16
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769633	0	41	-1.0	-48.27	336.32	3.75	-44.52
COC(=O)NCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769634	0	39	-1.0	-48.11	332.67	-2.00	-50.11
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004769635	0	39	-1.0	-48.74	315.44	2.69	-46.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004769636	0	43	-1.0	-47.77	338.59	2.68	-45.09
CCC(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)C	REAL250004769637	0	43	-1.0	-48.07	323.80	2.36	-45.71
COCC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769638	0	35	-1.0	-45.77	293.75	-0.79	-46.56
C=CCOCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769639	0	33	-1.0	-50.14	287.02	0.40	-49.74
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=CC=C1F	REAL250004769640	0	35	-1.0	-47.32	304.69	2.54	-44.78
CC(C)N(C)S(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004769641	0	40	-1.0	-55.24	332.02	0.27	-54.97
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004769642	0	35	-1.0	-55.20	306.11	2.07	-53.13
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004769643	0	37	-1.0	-48.86	312.20	1.43	-47.43
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004769644	0	40	-1.0	-50.11	327.60	0.98	-49.13
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769645	0	35	-1.0	-52.39	300.53	0.12	-52.27
CSC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)O1	REAL250004769646	0	33	-1.0	-50.25	303.79	0.90	-49.35
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004769647	0	41	-1.0	-48.53	337.32	3.74	-44.79
CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=N1	REAL250004769648	0	35	-1.0	-51.27	303.93	0.39	-50.88
COC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=N1	REAL250004769649	0	34	-1.0	-44.40	299.18	-3.45	-47.85
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004769650	0	34	-1.0	-45.13	299.00	3.12	-42.01
CNC(=O)C1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCC1	REAL250004769651	0	39	-1.0	-47.33	320.16	-0.55	-47.88
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004769652	0	39	-1.0	-47.10	311.28	0.32	-46.78
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004769653	0	34	-1.0	-49.71	306.07	0.26	-49.45
CSCC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769654	0	35	-1.0	-45.81	303.51	1.24	-44.57
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769655	0	41	-1.0	-58.01	342.14	-0.58	-58.59
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004769656	0	36	-1.0	-50.68	305.43	2.98	-47.70
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004769657	0	41	-1.0	-49.38	323.38	2.60	-46.78
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)N=CO1	REAL250004769658	0	37	-1.0	-54.34	314.73	-1.52	-55.86
CC(C)N(C)S(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004769659	0	40	-1.0	-51.18	327.21	0.10	-51.08
CCCCC(CC)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769660	0	46	-1.0	-48.55	357.85	3.63	-44.92
CC(C)C(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769661	0	37	-1.0	-47.66	294.93	1.30	-46.36
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004769662	0	36	-1.0	-46.17	301.10	1.76	-44.41
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004769663	0	38	-1.0	-58.65	321.85	0.85	-57.80
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004769664	0	44	-1.0	-48.37	341.04	3.32	-45.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004769665	0	44	-1.0	-49.72	341.79	3.44	-46.28
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004769666	0	42	-1.0	-48.93	335.55	1.39	-47.54
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004769667	0	42	-1.0	-51.65	339.67	2.61	-49.04
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004769668	0	37	-1.0	-53.46	298.43	-0.12	-53.58
CCCC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769669	0	37	-1.0	-48.37	300.53	1.50	-46.87
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)N=NN1C	REAL250004769670	0	34	-1.0	-54.20	293.02	-1.49	-55.69
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004769671	0	35	-1.0	-48.37	309.25	2.15	-46.22
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004769672	0	40	-1.0	-47.82	317.09	1.90	-45.92
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769673	0	41	-1.0	-49.98	337.89	3.65	-46.33
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004769674	0	35	-1.0	-48.01	308.36	1.97	-46.04
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)N=CO1	REAL250004769675	0	34	-1.0	-53.71	294.72	-2.15	-55.86
CCCCSCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769676	0	41	-1.0	-45.21	349.56	3.15	-42.06
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004769677	0	42	-1.0	-49.60	336.65	3.38	-46.22
CSCCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769678	0	38	-1.0	-46.65	328.09	2.23	-44.42
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004769679	0	36	-1.0	-47.68	293.76	-0.47	-48.15
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004769680	0	41	-1.0	-49.63	316.03	2.48	-47.15
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004769681	0	35	-1.0	-58.83	304.88	1.52	-57.31
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004769682	0	44	-1.0	-49.90	323.06	2.91	-46.99
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004769683	0	35	-1.0	-51.07	300.39	1.66	-49.41
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769684	0	35	-1.0	-49.22	305.81	2.58	-46.64
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004769685	0	42	-1.0	-49.62	339.74	1.27	-48.35
CCC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769686	0	40	-1.0	-46.29	307.78	1.82	-44.47
CCCCCCC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769687	0	46	-1.0	-48.12	365.03	3.84	-44.28
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004769688	0	42	-1.0	-48.27	332.87	1.06	-47.21
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C)O1	REAL250004769689	0	38	-1.0	-52.39	322.31	2.46	-49.93
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004769690	0	44	-1.0	-47.51	347.65	3.66	-43.85
CCCCCC(C)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769691	0	46	-1.0	-47.02	361.31	3.80	-43.22
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004769692	0	41	-1.0	-49.44	322.25	2.62	-46.82
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(F)=C1	REAL250004769693	0	35	-1.0	-56.43	303.95	2.60	-53.83
CC1=CSC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769694	0	32	-1.0	-50.81	286.05	1.38	-49.43
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004769695	0	30	-1.0	-44.62	290.80	1.33	-43.29
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)O1	REAL250004769696	0	35	-1.0	-53.37	300.22	1.23	-52.14
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004769697	0	38	-1.0	-47.72	309.27	2.32	-45.40
C=CCOCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769698	0	39	-1.0	-49.10	330.29	0.82	-48.28
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004769699	0	31	-1.0	-42.43	279.99	0.61	-41.82
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004769700	0	44	-1.0	-48.44	331.94	3.09	-45.35
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004769701	0	38	-1.0	-52.83	322.14	0.76	-52.07
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004769702	0	35	-1.0	-48.63	301.69	1.22	-47.41
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004769703	0	42	-1.0	-47.32	333.61	1.03	-46.29
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769704	0	34	-1.0	-55.01	289.87	0.62	-54.39
CCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCC1	REAL250004769705	0	38	-1.0	-51.05	303.28	1.78	-49.27
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004769706	0	41	-1.0	-49.33	321.76	3.06	-46.27
CCOCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769707	0	35	-1.0	-45.58	295.89	-0.52	-46.10
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004769708	0	39	-1.0	-47.29	317.06	0.26	-47.03
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004769709	0	30	-1.0	-48.12	290.12	1.15	-46.97
COC1=CSC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769710	0	33	-1.0	-50.58	299.68	0.10	-50.48
CC(C)CCCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769711	0	46	-1.0	-47.24	365.42	3.84	-43.40
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)N(C)C(C)C)O1	REAL250004769712	0	38	-1.0	-48.02	323.62	2.21	-45.81
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=N1	REAL250004769713	0	35	-1.0	-53.08	306.02	-1.54	-54.62
CC(C)N(C)S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004769714	0	37	-1.0	-53.22	310.39	-0.76	-53.98
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004769715	0	39	-1.0	-51.34	316.17	2.65	-48.69
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004769716	0	32	-1.0	-43.40	279.51	0.94	-42.46
COCCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCC1	REAL250004769717	0	42	-1.0	-50.66	335.94	0.99	-49.67
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004769718	0	33	-1.0	-57.37	287.17	1.35	-56.02
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004769719	0	39	-1.0	-51.68	313.67	1.41	-50.27
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004769720	0	36	-1.0	-51.42	294.26	-0.36	-51.78
CCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)COC1	REAL250004769721	0	36	-1.0	-49.86	294.49	-0.64	-50.50
COCC(C)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769722	0	38	-1.0	-48.40	311.53	-0.07	-48.47
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004769723	0	38	-1.0	-47.98	318.65	1.59	-46.39
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004769724	0	44	-1.0	-49.21	335.69	2.92	-46.29
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769725	0	38	-1.0	-51.52	312.56	3.26	-48.26
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004769726	0	36	-1.0	-48.34	299.45	-2.01	-50.35
CC1=NOC(CCC(=O)[N-]S(=O)(=O)N(C)C(C)C)=N1	REAL250004769727	0	36	-1.0	-44.81	313.35	-1.17	-45.98
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769728	0	34	-1.0	-49.11	289.24	0.70	-48.41
CCC1(C)CC1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769729	0	38	-1.0	-49.31	303.73	2.12	-47.19
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004769730	0	36	-1.0	-50.48	298.20	2.17	-48.31
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=N1	REAL250004769731	0	40	-1.0	-56.35	333.95	1.77	-54.58
CCC(CC)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769732	0	40	-1.0	-48.06	310.95	1.98	-46.08
CCC(=CC(=O)[N-]S(=O)(=O)N(C)C(C)C)CC	REAL250004769733	0	38	-1.0	-49.27	309.31	2.28	-46.99
CC1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769734	0	34	-1.0	-49.88	294.42	0.70	-49.18
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004769735	0	41	-1.0	-48.17	323.69	2.71	-45.46
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004769736	0	39	-1.0	-50.75	314.85	2.73	-48.02
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004769737	0	33	-1.0	-44.33	285.15	1.03	-43.30
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004769738	0	34	-1.0	-51.51	294.94	0.68	-50.83
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004769738	1	34	-1.0	-53.32	295.56	0.28	-53.04
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004769739	0	39	-1.0	-46.32	320.08	2.39	-43.93
CCOC(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)C	REAL250004769740	0	44	-1.0	-50.30	348.45	2.26	-48.04
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769741	0	35	-1.0	-53.67	303.44	1.23	-52.44
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769742	0	37	-1.0	-45.59	312.17	0.76	-44.83
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769743	0	39	-1.0	-47.44	321.40	3.08	-44.36
CSC=CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769744	0	30	-1.0	-48.84	276.02	0.36	-48.48
CCC1CCC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)O1	REAL250004769745	0	39	-1.0	-53.09	318.60	1.59	-51.50
CCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCCC1	REAL250004769746	0	41	-1.0	-49.00	316.03	3.14	-45.86
CC(C)CC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCC1	REAL250004769747	0	44	-1.0	-50.65	335.44	3.47	-47.18
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1F	REAL250004769748	0	35	-1.0	-57.48	302.85	2.55	-54.93
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769749	0	37	-1.0	-55.09	307.84	1.32	-53.77
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004769750	0	39	-1.0	-47.78	318.53	3.47	-44.31
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)N=C1	REAL250004769751	0	34	-1.0	-55.43	295.28	0.58	-54.85
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)O1	REAL250004769752	0	35	-1.0	-50.76	302.22	1.42	-49.34
CCCC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)C	REAL250004769753	0	43	-1.0	-47.83	333.07	3.36	-44.47
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004769754	0	39	-1.0	-53.43	322.60	3.17	-50.26
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769755	0	35	-1.0	-56.08	303.01	-0.19	-56.27
CC(C)N(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004769756	0	39	-1.0	-56.38	328.24	1.04	-55.34
CCCC(CCC)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769757	0	43	-1.0	-47.69	337.88	3.54	-44.15
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004769758	0	44	-1.0	-47.28	328.15	2.95	-44.33
COCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769759	0	38	-1.0	-46.37	312.40	-0.16	-46.53
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004769760	0	42	-1.0	-47.78	327.77	0.77	-47.01
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004769761	0	32	-1.0	-49.71	281.12	0.56	-49.15
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004769762	0	34	-1.0	-48.64	304.09	1.49	-47.15
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CC1	REAL250004769763	0	38	-1.0	-48.08	324.45	2.13	-45.95
CSC(C)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769764	0	35	-1.0	-49.84	300.92	1.26	-48.58
COCCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CC1	REAL250004769765	0	39	-1.0	-50.56	325.24	0.95	-49.61
CCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)N=N1	REAL250004769766	0	37	-1.0	-52.40	320.42	-0.36	-52.76
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769767	0	35	-1.0	-45.98	300.42	2.58	-43.40
CCC(SC)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769768	0	35	-1.0	-46.28	301.81	1.29	-44.99
CC(C)N(C)S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004769769	0	39	-1.0	-51.55	317.55	1.60	-49.95
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004769770	0	36	-1.0	-51.83	294.63	0.83	-51.00
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004769771	0	33	-1.0	-47.05	299.05	-3.42	-50.47
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=N1	REAL250004769772	0	40	-1.0	-49.20	333.08	1.88	-47.32
CCC(C)OCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769773	0	38	-1.0	-50.64	315.98	1.34	-49.30
CC1=NC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C(C)S1	REAL250004769774	0	34	-1.0	-54.97	302.69	0.16	-54.81
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)SC=N1	REAL250004769775	0	34	-1.0	-48.90	302.64	0.23	-48.67
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769776	0	37	-1.0	-48.25	318.53	2.24	-46.01
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C1	REAL250004769777	0	37	-1.0	-51.14	318.40	2.29	-48.85
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004769778	0	39	-1.0	-51.58	308.89	2.25	-49.33
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769779	0	38	-1.0	-50.80	322.20	1.74	-49.06
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004769780	0	38	-1.0	-49.20	322.93	2.09	-47.11
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004769781	0	36	-1.0	-51.29	303.30	1.73	-49.56
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004769782	0	33	-1.0	-45.38	277.60	-1.44	-46.82
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004769783	0	38	-1.0	-49.64	299.50	1.82	-47.82
CCC(C)CCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769784	0	46	-1.0	-47.23	362.16	3.72	-43.51
COCCCOCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769785	0	39	-1.0	-51.36	329.28	-0.30	-51.66
CCCCCC(CC)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769786	0	46	-1.0	-47.33	359.40	4.33	-43.00
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004769787	0	31	-1.0	-52.62	290.71	0.36	-52.26
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004769788	0	40	-1.0	-47.70	321.50	1.56	-46.14
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004769789	0	32	-1.0	-51.77	295.17	-0.30	-52.07
CC(C)N(C)S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004769790	0	38	-1.0	-50.86	309.24	0.92	-49.94
COCCCC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769791	0	41	-1.0	-47.55	334.20	0.57	-46.98
CC(C)N(C)S(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004769792	0	40	-1.0	-50.03	330.36	2.71	-47.32
CCCC(CCC)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769793	0	46	-1.0	-48.46	353.91	3.52	-44.94
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004769794	0	34	-1.0	-47.74	301.49	1.38	-46.36
CCCC(=CC(=O)[N-]S(=O)(=O)N(C)C(C)C)CCC	REAL250004769795	0	44	-1.0	-49.60	353.13	3.78	-45.82
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004769796	0	40	-1.0	-49.22	324.18	1.59	-47.63
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004769797	0	37	-1.0	-47.28	311.24	2.17	-45.11
CSC(C)CCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769798	0	38	-1.0	-48.83	322.02	2.03	-46.80
C#CCCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769799	0	36	-1.0	-47.35	310.64	2.29	-45.06
CC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)=N1	REAL250004769800	0	36	-1.0	-44.84	306.21	0.45	-44.39
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)OC=N1	REAL250004769801	0	31	-1.0	-49.10	273.09	-2.95	-52.05
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)O1	REAL250004769802	0	34	-1.0	-50.10	295.08	-2.21	-52.31
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769803	0	41	-1.0	-49.88	333.64	3.50	-46.38
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769804	0	38	-1.0	-52.65	322.02	0.84	-51.81
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004769805	0	28	-1.0	-41.42	272.19	0.60	-40.82
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769806	0	39	-1.0	-58.61	331.25	-0.30	-58.91
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004769807	0	37	-1.0	-47.81	315.78	1.49	-46.32
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769808	0	40	-1.0	-54.46	333.49	2.57	-51.89
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004769809	0	44	-1.0	-49.88	336.51	2.87	-47.01
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004769810	0	35	-1.0	-52.13	305.27	3.24	-48.89
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004769810	1	36	0.0	-65.58	308.69	3.74	-61.84
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769811	0	36	-1.0	-44.70	310.42	-2.57	-47.27
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004769812	0	37	-1.0	-46.87	315.82	1.51	-45.36
C#CCOCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769813	0	34	-1.0	-46.33	301.67	0.03	-46.30
C=C(C)C(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)OCC	REAL250004769814	0	42	-1.0	-49.90	347.79	2.32	-47.58
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769815	0	43	-1.0	-47.14	325.84	2.60	-44.54
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004769816	0	39	-1.0	-48.85	314.77	0.34	-48.51
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004769817	0	38	-1.0	-49.22	305.06	1.95	-47.27
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004769818	0	34	-1.0	-56.30	299.41	0.61	-55.69
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004769818	1	34	-1.0	-42.89	298.41	0.82	-42.07
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004769819	0	33	-1.0	-45.48	292.89	-1.60	-47.08
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004769820	0	30	-1.0	-44.40	267.08	-0.11	-44.51
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004769821	0	37	-1.0	-49.25	304.25	0.21	-49.04
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004769822	0	34	-1.0	-50.34	284.24	-0.32	-50.66
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C1	REAL250004769823	0	41	-1.0	-48.73	343.27	3.87	-44.86
COC(=O)C1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CC1	REAL250004769824	0	35	-1.0	-47.78	302.61	1.20	-46.58
CC#CCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769825	0	36	-1.0	-49.79	310.15	2.51	-47.28
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004769826	0	36	-1.0	-46.16	293.94	-0.78	-46.94
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004769827	0	46	-1.0	-48.74	355.77	3.20	-45.54
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004769828	0	36	-1.0	-49.19	293.98	1.89	-47.30
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004769829	0	33	-1.0	-53.90	298.89	-3.44	-57.34
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004769830	0	40	-1.0	-50.12	335.63	2.99	-47.13
CC(=O)NCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769831	0	32	-1.0	-45.55	277.91	-2.82	-48.37
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004769832	0	35	-1.0	-58.52	305.06	1.00	-57.52
CC1=NSC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769833	0	31	-1.0	-44.53	280.09	0.01	-44.52
CCC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=NN1C	REAL250004769834	0	38	-1.0	-59.32	323.22	0.70	-58.62
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004769835	0	38	-1.0	-48.17	307.04	-2.86	-51.03
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004769836	0	39	-1.0	-52.00	308.59	0.12	-51.88
C#CCCCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769837	0	39	-1.0	-48.94	332.14	3.07	-45.87
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004769838	0	44	-1.0	-49.65	337.18	2.95	-46.70
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004769839	0	41	-1.0	-49.26	324.60	2.48	-46.78
CCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=N1	REAL250004769840	0	38	-1.0	-50.62	325.43	1.15	-49.47
COC(C)CCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769841	0	38	-1.0	-48.76	314.25	0.09	-48.67
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004769842	0	38	-1.0	-50.77	319.98	2.38	-48.39
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004769843	0	38	-1.0	-49.58	317.30	2.95	-46.63
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004769844	0	38	-1.0	-49.58	317.28	2.95	-46.63
CCC1CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCO1	REAL250004769845	0	42	-1.0	-48.77	335.55	1.16	-47.61
CCC(C)C(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769846	0	40	-1.0	-48.27	312.29	1.97	-46.30
CC(C)OCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769847	0	41	-1.0	-49.04	337.66	0.99	-48.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004769848	0	39	-1.0	-49.17	321.88	3.53	-45.64
COC1(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)CCC1	REAL250004769849	0	39	-1.0	-51.36	313.58	0.37	-50.99
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004769850	0	39	-1.0	-46.30	310.41	0.30	-46.00
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769851	0	42	-1.0	-57.32	336.51	1.65	-55.67
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004769852	0	29	-1.0	-47.32	286.06	1.29	-46.03
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004769853	0	36	-1.0	-48.43	310.11	1.29	-47.14
CCC(C)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769854	0	37	-1.0	-47.26	296.00	1.52	-45.74
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004769855	0	41	-1.0	-50.05	315.89	2.32	-47.73
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004769856	0	29	-1.0	-48.01	286.19	1.32	-46.69
COC1CCC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CC1	REAL250004769857	0	42	-1.0	-53.04	327.64	0.87	-52.17
CCN1C=C(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)C=N1	REAL250004769858	0	38	-1.0	-51.27	324.72	1.08	-50.19
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004769859	0	38	-1.0	-51.23	322.56	0.90	-50.33
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769860	0	41	-1.0	-49.66	335.28	3.61	-46.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004769861	0	34	-1.0	-52.44	294.60	0.87	-51.57
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004769862	0	36	-1.0	-48.58	306.36	-0.79	-49.37
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=CO1	REAL250004769863	0	32	-1.0	-52.42	282.64	0.56	-51.86
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769864	0	42	-1.0	-51.58	337.07	0.99	-50.59
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004769865	0	32	-1.0	-55.42	279.44	-1.12	-56.54
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N(C)C(C)C)CC1	REAL250004769866	0	44	-1.0	-48.83	340.79	3.29	-45.54
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004769867	0	41	-1.0	-49.44	318.41	2.55	-46.89
COC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=NN1C	REAL250004769868	0	36	-1.0	-56.40	305.59	-2.19	-58.59
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004769869	0	36	-1.0	-45.56	295.72	-0.44	-46.00
CC(C)C(F)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769870	0	34	-1.0	-47.49	286.08	0.80	-46.69
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769871	0	35	-1.0	-47.38	298.74	0.84	-46.54
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004769872	0	39	-1.0	-52.05	308.13	2.67	-49.38
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004769873	0	32	-1.0	-49.11	281.11	0.39	-48.72
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004769874	0	34	-1.0	-46.91	295.75	-0.78	-47.69
COC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)C	REAL250004769875	0	38	-1.0	-49.99	311.35	0.95	-49.04
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004769876	0	36	-1.0	-55.93	302.36	-0.60	-56.53
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004769877	0	41	-1.0	-50.41	319.06	2.33	-48.08
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769878	0	42	-1.0	-53.42	328.97	1.93	-51.49
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004769879	0	34	-1.0	-52.48	299.86	-0.33	-52.81
CCOC1CC(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004769880	0	42	-1.0	-51.93	343.50	1.46	-50.47
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004769881	0	36	-1.0	-51.93	300.35	-2.45	-54.38
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004769882	0	38	-1.0	-46.57	321.21	0.81	-45.76
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004769883	0	35	-1.0	-47.90	290.34	1.35	-46.55
CCC1=NC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=CO1	REAL250004769884	0	34	-1.0	-52.89	298.72	-2.26	-55.15
CCOC1=NC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=CO1	REAL250004769885	0	35	-1.0	-51.29	310.03	-3.83	-55.12
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004769886	0	39	-1.0	-50.01	312.52	2.61	-47.40
CC(=O)CCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769887	0	36	-1.0	-56.50	306.56	0.91	-55.59
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004769888	0	41	-1.0	-48.64	317.13	2.53	-46.11
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004769889	0	38	-1.0	-49.59	317.29	2.95	-46.64
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004769890	0	30	-1.0	-49.41	268.84	-0.26	-49.67
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769891	0	37	-1.0	-56.70	316.94	1.21	-55.49
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004769892	0	35	-1.0	-50.75	290.42	1.42	-49.33
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769893	0	36	-1.0	-48.56	312.43	2.74	-45.82
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004769894	0	38	-1.0	-47.19	313.66	2.11	-45.08
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C1C#N	REAL250004769895	0	36	-1.0	-50.28	317.96	2.73	-47.55
CCOCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CC1	REAL250004769896	0	39	-1.0	-52.36	325.61	1.28	-51.08
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004769897	0	39	-1.0	-50.66	308.77	1.75	-48.91
CC(C)N(C)S(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004769898	0	33	-1.0	-49.91	299.29	1.36	-48.55
CCC1CCCCC1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769899	0	44	-1.0	-48.80	330.53	3.03	-45.77
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004769900	0	32	-1.0	-51.07	285.37	1.17	-49.90
CCCCC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769901	0	40	-1.0	-48.25	322.03	2.28	-45.97
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004769902	0	31	-1.0	-43.05	271.95	-1.42	-44.47
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004769903	0	39	-1.0	-49.21	305.32	0.28	-48.93
COC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769904	0	38	-1.0	-50.72	302.09	0.76	-49.96
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004769905	0	28	-1.0	-50.72	264.44	-1.23	-51.95
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=N1	REAL250004769906	0	34	-1.0	-54.75	304.81	0.11	-54.64
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C(C#N)O1	REAL250004769907	0	33	-1.0	-43.00	299.44	1.07	-41.93
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004769908	0	38	-1.0	-45.51	316.74	2.28	-43.23
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004769909	0	35	-1.0	-39.91	292.02	0.99	-38.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004769910	0	35	-1.0	-45.62	297.23	1.50	-44.12
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=CO1	REAL250004769911	0	35	-1.0	-51.78	300.22	1.32	-50.46
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004769912	0	39	-1.0	-49.48	311.20	0.34	-49.14
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004769913	0	36	-1.0	-49.30	309.93	-0.37	-49.67
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=CN1C	REAL250004769914	0	36	-1.0	-57.81	302.37	1.81	-56.00
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004769915	0	39	-1.0	-48.62	310.20	0.14	-48.48
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=NS1	REAL250004769916	0	31	-1.0	-53.44	284.93	-0.01	-53.45
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=CO1	REAL250004769917	0	38	-1.0	-52.59	320.22	1.94	-50.65
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769918	0	37	-1.0	-49.77	315.91	1.45	-48.32
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004769919	0	40	-1.0	-55.28	330.50	2.26	-53.02
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004769920	0	35	-1.0	-53.36	308.70	-1.43	-54.79
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)O1	REAL250004769921	0	34	-1.0	-46.49	306.38	0.40	-46.09
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004769922	0	35	-1.0	-48.19	308.90	-0.20	-48.39
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004769923	0	40	-1.0	-45.43	327.20	1.77	-43.66
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004769924	0	31	-1.0	-46.54	274.52	0.48	-46.06
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004769925	0	37	-1.0	-49.68	304.86	-0.10	-49.78
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004769926	0	34	-1.0	-50.35	286.67	-1.01	-51.36
COC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1CC1	REAL250004769927	0	36	-1.0	-51.35	300.62	1.11	-50.24
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=CC=N1	REAL250004769928	0	34	-1.0	-48.64	294.77	0.67	-47.97
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004769929	0	34	-1.0	-44.68	290.41	0.83	-43.85
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004769930	0	33	-1.0	-49.81	300.77	-0.37	-50.18
COC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCCC1	REAL250004769931	0	39	-1.0	-49.43	309.92	0.27	-49.16
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004769932	0	37	-1.0	-56.53	318.24	2.69	-53.84
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769933	0	41	-1.0	-49.23	327.49	2.19	-47.04
COC1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=N1	REAL250004769934	0	34	-1.0	-48.04	300.87	-3.44	-51.48
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004769935	0	36	-1.0	-47.96	295.30	-0.42	-48.38
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004769936	0	29	-1.0	-50.21	275.41	0.32	-49.89
CCC(C)CCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769937	0	40	-1.0	-47.65	319.16	2.16	-45.49
CCOC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCCC1	REAL250004769938	0	42	-1.0	-49.63	331.69	1.25	-48.38
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004769939	0	36	-1.0	-55.23	305.82	1.65	-53.58
CCC1OCCC1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769940	0	39	-1.0	-49.18	311.88	0.23	-48.95
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004769941	0	36	-1.0	-48.65	299.92	-0.54	-49.19
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004769942	0	46	-1.0	-47.21	360.09	3.46	-43.75
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004769943	0	44	-1.0	-49.28	351.69	1.39	-47.89
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004769944	0	38	-1.0	-49.34	301.35	1.76	-47.58
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=CS1	REAL250004769945	0	32	-1.0	-52.31	291.02	1.50	-50.81
CC1=COC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1C	REAL250004769946	0	35	-1.0	-52.72	299.65	1.08	-51.64
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004769947	0	39	-1.0	-50.77	327.46	3.83	-46.94
CC(C)N(C)S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004769948	0	29	-1.0	-47.87	264.68	-0.81	-48.68
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004769949	0	29	-1.0	-50.45	282.89	1.28	-49.17
COCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCC1	REAL250004769950	0	39	-1.0	-52.62	316.06	0.90	-51.72
CCCC1=NC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=CO1	REAL250004769951	0	37	-1.0	-52.31	320.22	-1.48	-53.79
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004769952	0	31	-1.0	-50.61	276.75	-2.14	-52.75
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004769953	0	36	0.0	-58.06	308.43	3.74	-54.32
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004769953	1	35	-1.0	-47.38	305.01	3.24	-44.14
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769954	0	35	-1.0	-53.47	304.59	1.16	-52.31
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)OC=C1	REAL250004769955	0	38	-1.0	-54.00	319.22	1.75	-52.25
CSCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769956	0	38	-1.0	-46.44	320.57	1.69	-44.75
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004769957	0	32	-1.0	-52.30	297.86	-0.16	-52.46
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004769958	0	39	-1.0	-48.91	310.74	2.24	-46.67
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=CS1	REAL250004769959	0	32	-1.0	-50.96	287.30	1.47	-49.49
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004769960	0	37	-1.0	-49.20	317.81	-0.57	-49.77
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004769961	0	39	-1.0	-48.23	311.98	2.76	-45.47
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004769962	0	40	-1.0	-47.72	337.24	2.13	-45.59
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004769963	0	36	-1.0	-45.85	310.58	1.28	-44.57
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004769964	0	29	-1.0	-47.07	263.05	0.42	-46.65
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004769965	0	40	-1.0	-55.89	336.85	2.54	-53.35
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004769966	0	41	-1.0	-50.43	319.42	2.34	-48.09
CC(C)N(C)S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004769967	0	29	-1.0	-46.43	276.58	0.28	-46.15
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769968	0	41	-1.0	-49.94	332.59	2.97	-46.97
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004769969	0	39	-1.0	-52.01	324.08	-1.09	-53.10
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004769970	0	44	-1.0	-49.62	333.55	2.85	-46.77
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769971	0	37	-1.0	-49.95	307.02	0.10	-49.85
CC(C)CCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769972	0	40	-1.0	-47.64	322.42	2.28	-45.36
CCCC1CCCC1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769973	0	44	-1.0	-50.95	345.84	3.42	-47.53
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004769974	0	32	-1.0	-48.73	296.15	-0.11	-48.84
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004769975	0	39	-1.0	-49.91	323.40	1.46	-48.45
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004769976	0	30	-1.0	-47.75	289.80	1.24	-46.51
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004769977	0	28	-1.0	-52.84	262.98	-0.82	-53.66
CCC1CCCC1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769978	0	41	-1.0	-50.43	325.25	2.63	-47.80
C#CCOC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769979	0	34	-1.0	-52.59	300.95	1.03	-51.56
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004769980	0	37	-1.0	-51.90	310.08	0.12	-51.78
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004769981	0	36	-1.0	-61.46	305.69	0.33	-61.13
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004769982	0	41	-1.0	-50.36	317.19	2.68	-47.68
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C(C#N)N1	REAL250004769983	0	34	-1.0	-48.18	303.48	0.47	-47.71
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004769984	0	36	-1.0	-54.77	306.13	0.31	-54.46
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004769985	0	37	-1.0	-54.86	303.00	1.29	-53.57
CC(C)N(C)S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004769986	0	33	-1.0	-48.80	295.48	1.58	-47.22
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004769987	0	38	-1.0	-52.87	323.77	0.96	-51.91
CC1=C(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)C=NN1C	REAL250004769988	0	38	-1.0	-51.66	320.87	0.70	-50.96
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769989	0	35	-1.0	-47.65	310.71	1.01	-46.64
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004769990	0	36	-1.0	-50.00	304.56	2.48	-47.52
COC1CCCC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004769991	0	42	-1.0	-48.62	328.46	0.83	-47.79
CCN1N=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=N1	REAL250004769992	0	34	-1.0	-50.73	298.56	-1.30	-52.03
CNC(=O)NCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769993	0	37	-1.0	-55.00	316.02	-3.58	-58.58
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769994	0	38	-1.0	-48.99	309.95	1.73	-47.26
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004769995	0	34	-1.0	-53.18	287.65	0.93	-52.25
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004769996	0	34	-1.0	-43.61	293.77	-0.56	-44.17
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=N1	REAL250004769997	0	37	-1.0	-51.29	317.16	-0.71	-52.00
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004769998	0	42	-1.0	-50.21	318.70	2.84	-47.37
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004769999	0	33	-1.0	-55.60	287.52	1.11	-54.49
CC1=CSC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004770000	0	32	-1.0	-51.07	290.82	1.43	-49.64
CCCC(OC)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770001	0	38	-1.0	-49.29	316.13	1.14	-48.15
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004770002	0	32	-1.0	-59.03	281.85	-0.51	-59.54
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004770003	0	31	-1.0	-55.11	286.39	0.45	-54.66
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004770004	0	35	-1.0	-55.34	305.03	-1.36	-56.70
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004770005	0	29	-1.0	-54.75	274.28	0.82	-53.93
COCC(C)C(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770006	0	41	-1.0	-48.80	327.66	0.39	-48.41
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770007	0	38	-1.0	-49.61	314.34	2.48	-47.13
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004770008	0	28	-1.0	-49.01	264.15	-1.10	-50.11
COC(C)(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1CC1	REAL250004770009	0	39	-1.0	-47.90	308.74	0.35	-47.55
COC1CCCCC1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770010	0	42	-1.0	-51.56	333.58	2.03	-49.53
CC1=NC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C(C)O1	REAL250004770011	0	34	-1.0	-53.71	295.22	-2.19	-55.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004770012	0	38	-1.0	-47.61	314.97	2.56	-45.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004770013	0	36	-1.0	-52.69	311.74	0.43	-52.26
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004770014	0	34	-1.0	-49.41	302.29	0.38	-49.03
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004770015	0	34	-1.0	-46.85	305.71	0.50	-46.35
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004770016	0	37	-1.0	-52.76	317.71	-0.60	-53.36
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004770017	0	41	-1.0	-46.01	317.26	2.59	-43.42
CC(C)N(C)S(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004770018	0	39	-1.0	-56.51	320.84	0.74	-55.77
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)O1	REAL250004770019	0	37	-1.0	-49.78	316.57	-1.44	-51.22
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004770020	0	35	-1.0	-51.31	304.67	-1.30	-52.61
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004770021	0	38	-1.0	-48.28	307.27	1.93	-46.35
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004770022	0	32	-1.0	-52.58	294.80	0.24	-52.34
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004770023	0	39	-1.0	-53.09	317.27	-0.88	-53.97
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004770024	0	36	-1.0	-46.29	302.33	1.72	-44.57
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004770025	0	34	-1.0	-56.30	296.66	-2.57	-58.87
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770026	0	37	-1.0	-52.03	324.72	3.54	-48.49
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)N=C1	REAL250004770027	0	40	-1.0	-54.27	334.23	1.81	-52.46
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004770028	0	31	-1.0	-53.24	277.36	-1.99	-55.23
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004770029	0	41	-1.0	-48.63	338.13	3.70	-44.93
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770030	0	34	-1.0	-46.87	305.83	0.54	-46.33
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004770031	0	35	-1.0	-47.84	306.22	1.37	-46.47
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004770032	0	35	-1.0	-49.02	310.52	0.52	-48.50
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004770033	0	32	-1.0	-50.95	277.11	1.35	-49.60
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)C=N1	REAL250004770034	0	37	-1.0	-49.39	316.00	1.29	-48.10
COCCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770035	0	41	-1.0	-51.10	327.87	0.24	-50.86
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004770036	0	33	-1.0	-47.61	280.50	-1.24	-48.85
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004770037	0	35	-1.0	-48.89	298.25	1.72	-47.17
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=CN1C	REAL250004770038	0	39	-1.0	-58.57	323.85	2.53	-56.04
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004770039	0	38	-1.0	-49.78	304.33	1.90	-47.88
CC(C)N(C)S(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004770040	0	32	-1.0	-50.30	297.66	0.38	-49.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004770041	0	38	-1.0	-45.45	312.05	2.23	-43.22
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004770042	0	41	-1.0	-47.47	318.07	2.54	-44.93
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004770043	0	38	-1.0	-52.65	325.71	2.29	-50.36
CCOC1CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004770044	0	39	-1.0	-51.49	322.38	0.67	-50.82
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004770045	0	38	-1.0	-49.64	322.35	2.04	-47.60
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004770046	0	39	-1.0	-47.94	317.22	-1.28	-49.22
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004770047	0	37	-1.0	-45.72	315.15	2.17	-43.55
CC(C)N(C)S(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004770048	0	42	-1.0	-50.36	339.48	2.57	-47.79
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004770049	0	40	-1.0	-48.48	317.64	0.68	-47.80
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004770050	0	42	-1.0	-49.03	324.11	3.40	-45.63
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004770051	0	42	-1.0	-51.60	328.88	3.03	-48.57
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004770052	0	39	-1.0	-51.30	313.76	2.70	-48.60
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)N=N1	REAL250004770053	0	33	-1.0	-53.80	290.52	-0.55	-54.35
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004770054	0	37	-1.0	-53.34	297.71	-0.08	-53.42
CC(C)CCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770055	0	43	-1.0	-47.17	343.93	3.06	-44.11
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004770056	0	39	-1.0	-48.98	307.19	0.40	-48.58
COCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCCC1	REAL250004770057	0	42	-1.0	-52.85	334.43	1.41	-51.44
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004770058	0	38	-1.0	-59.23	304.39	2.86	-56.37
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004770059	0	38	-1.0	-48.79	307.22	2.10	-46.69
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=NC=C1C#N	REAL250004770060	0	35	-1.0	-47.62	314.08	0.84	-46.78
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770061	0	37	-1.0	-46.04	305.42	2.22	-43.82
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770062	0	41	-1.0	-51.27	326.05	1.58	-49.69
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004770063	0	44	-1.0	-50.56	340.38	2.95	-47.61
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770064	0	35	-1.0	-59.32	300.29	0.17	-59.15
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004770065	0	39	-1.0	-50.83	328.29	3.79	-47.04
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004770066	0	31	-1.0	-45.08	289.73	0.55	-44.53
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770067	0	46	-1.0	-49.29	356.75	3.50	-45.79
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770068	0	43	-1.0	-47.78	333.72	3.27	-44.51
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)N(C)N=C1	REAL250004770069	0	35	-1.0	-47.35	295.31	0.68	-46.67
COCC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770070	0	41	-1.0	-46.79	325.16	0.54	-46.25
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004770071	0	38	-1.0	-52.01	306.48	2.05	-49.96
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=N1	REAL250004770072	0	37	-1.0	-56.24	316.11	1.35	-54.89
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)N=C1C	REAL250004770073	0	37	-1.0	-56.88	312.49	1.10	-55.78
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004770074	0	35	-1.0	-46.64	301.43	1.68	-44.96
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCCC1	REAL250004770075	0	42	-1.0	-49.07	330.21	3.70	-45.37
COC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=NN1C	REAL250004770076	0	36	-1.0	-53.41	314.82	-1.18	-54.59
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004770077	0	31	-1.0	-43.58	279.84	0.59	-42.99
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004770078	0	37	-1.0	-49.96	298.80	2.19	-47.77
CCCC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=CN1	REAL250004770079	0	39	-1.0	-57.45	325.47	1.69	-55.76
COC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770080	0	41	-1.0	-49.56	333.23	1.66	-47.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004770081	0	34	-1.0	-51.81	302.66	1.77	-50.04
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004770082	0	39	-1.0	-48.97	309.66	2.63	-46.34
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770083	0	35	-1.0	-48.88	299.18	2.55	-46.33
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004770084	0	35	-1.0	-59.99	303.62	1.46	-58.53
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004770085	0	32	-1.0	-48.19	280.67	1.13	-47.06
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004770086	0	39	-1.0	-45.01	318.82	-0.02	-45.03
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004770087	0	38	-1.0	-47.25	316.49	0.92	-46.33
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004770088	0	41	-1.0	-48.29	312.20	2.40	-45.89
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004770089	0	38	-1.0	-49.03	308.90	2.08	-46.95
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004770090	0	32	-1.0	-47.61	290.11	1.45	-46.16
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004770091	0	32	-1.0	-53.67	274.45	1.04	-52.63
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770092	0	38	-1.0	-47.60	305.68	1.58	-46.02
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770093	0	35	-1.0	-48.81	308.13	-1.16	-49.97
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CC1	REAL250004770094	0	42	-1.0	-49.37	332.02	3.05	-46.32
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004770095	0	39	-1.0	-49.33	315.13	2.62	-46.71
COC1=CC=NC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004770096	0	35	-1.0	-56.02	303.57	-0.73	-56.75
CCN1C=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=N1	REAL250004770097	0	35	-1.0	-59.24	303.16	0.34	-58.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004770098	0	39	-1.0	-50.10	318.45	2.74	-47.36
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004770099	0	34	-1.0	-47.23	287.14	0.40	-46.83
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004770100	0	40	-1.0	-59.58	328.96	2.99	-56.59
COCC1(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)CC1	REAL250004770101	0	39	-1.0	-48.57	323.24	0.59	-47.98
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004770102	0	35	-1.0	-57.34	301.58	0.23	-57.11
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)N=N1	REAL250004770103	0	35	-1.0	-52.68	311.72	-0.57	-53.25
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004770104	0	44	-1.0	-50.02	350.27	3.39	-46.63
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004770105	0	39	-1.0	-53.61	327.20	3.94	-49.67
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)O1	REAL250004770106	0	33	-1.0	-49.47	293.40	0.20	-49.27
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004770107	0	35	-1.0	-48.19	304.21	1.51	-46.68
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770108	0	38	-1.0	-49.18	319.33	1.90	-47.28
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770109	0	38	-1.0	-53.11	321.77	2.92	-50.19
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770110	0	38	-1.0	-50.47	319.28	1.90	-48.57
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770111	0	36	-1.0	-51.70	307.46	2.04	-49.66
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004770112	0	41	-1.0	-48.98	322.55	2.64	-46.34
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=CN1	REAL250004770113	0	39	-1.0	-57.76	324.07	1.50	-56.26
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004770114	0	39	-1.0	-50.35	320.32	3.03	-47.32
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004770115	0	40	-1.0	-49.94	313.80	2.75	-47.19
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004770116	0	38	-1.0	-43.67	317.11	2.42	-41.25
CCN1C=CC(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)=N1	REAL250004770117	0	38	-1.0	-57.67	323.12	1.10	-56.57
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004770118	0	34	-1.0	-50.79	286.30	-0.54	-51.33
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004770119	0	42	-1.0	-50.53	332.25	3.50	-47.03
CSCC1(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)CC1	REAL250004770120	0	39	-1.0	-48.03	332.59	2.65	-45.38
CC(=CC(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)(C)C	REAL250004770121	0	41	-1.0	-50.09	323.95	2.40	-47.69
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004770122	0	35	-1.0	-56.62	311.03	-0.49	-57.11
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004770123	0	36	-1.0	-44.50	311.81	2.31	-42.19
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004770124	0	36	-1.0	-48.62	292.03	2.03	-46.59
CC(=CC(=O)[N-]S(=O)(=O)N(C)C(C)C)C1=CC=CO1	REAL250004770125	0	36	-1.0	-49.40	309.87	1.82	-47.58
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004770126	0	32	-1.0	-50.46	288.13	0.41	-50.05
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770127	0	41	-1.0	-53.89	334.83	3.54	-50.35
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004770128	0	39	-1.0	-49.52	309.62	2.55	-46.97
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004770129	0	40	-1.0	-50.12	338.11	2.23	-47.89
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004770130	0	35	-1.0	-52.34	305.15	2.70	-49.64
COC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1CCOC1	REAL250004770131	0	40	-1.0	-49.46	320.25	0.01	-49.45
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004770132	0	35	-1.0	-48.61	304.70	1.96	-46.65
COCCCOCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770133	0	42	-1.0	-46.22	351.06	-0.64	-46.86
CC1=C(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)OC=C1	REAL250004770134	0	35	-1.0	-50.42	300.85	1.24	-49.18
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004770135	0	36	-1.0	-55.64	305.79	1.23	-54.41
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770136	0	40	-1.0	-47.04	327.32	2.25	-44.79
CC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(N)=N1	REAL250004770137	0	35	-1.0	-44.65	299.74	-1.07	-45.72
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004770138	0	40	-1.0	-59.79	326.10	2.98	-56.81
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004770139	0	39	-1.0	-51.91	326.37	3.99	-47.92
COC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1CCCC1	REAL250004770140	0	42	-1.0	-51.83	329.16	2.58	-49.25
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004770141	0	38	-1.0	-47.59	319.69	1.96	-45.63
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004770142	0	38	-1.0	-50.41	303.79	1.69	-48.72
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770143	0	39	-1.0	-53.04	310.81	1.69	-51.35
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004770144	0	42	-1.0	-48.89	330.38	1.09	-47.80
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004770145	0	35	-1.0	-53.16	307.19	-0.45	-53.61
CC(C)N(C)S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004770146	0	32	-1.0	-55.37	287.13	0.14	-55.23
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CC1	REAL250004770147	0	42	-1.0	-49.50	331.70	2.86	-46.64
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004770148	0	42	-1.0	-48.56	340.91	1.33	-47.23
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004770149	0	31	-1.0	-59.20	278.40	0.02	-59.18
CC1=COC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770150	0	32	-1.0	-52.27	279.60	0.41	-51.86
COCC(OC)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770151	0	36	-1.0	-47.84	306.49	-1.14	-48.98
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004770152	0	38	-1.0	-47.04	318.37	1.97	-45.07
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004770153	0	33	-1.0	-44.78	294.77	-0.05	-44.83
CCCC(OCC)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770154	0	41	-1.0	-50.02	337.65	2.13	-47.89
COC1CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004770155	0	36	-1.0	-48.53	300.48	-0.29	-48.82
CCOC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1CC1	REAL250004770156	0	39	-1.0	-51.37	324.48	2.32	-49.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004770157	0	33	-1.0	-50.88	299.74	2.05	-48.83
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004770158	0	41	-1.0	-53.65	338.18	3.75	-49.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004770159	0	36	-1.0	-51.53	312.05	1.04	-50.49
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004770160	0	40	-1.0	-46.60	329.70	1.97	-44.63
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004770161	0	31	-1.0	-52.83	283.86	-0.39	-53.22
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004770162	0	31	-1.0	-46.82	272.75	-3.95	-50.77
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004770163	0	42	-1.0	-49.66	333.95	3.29	-46.37
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770164	0	38	-1.0	-47.39	318.25	1.89	-45.50
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770165	0	35	-1.0	-48.22	302.29	2.00	-46.22
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770165	1	36	0.0	-44.48	303.84	2.52	-41.96
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004770166	0	32	-1.0	-45.62	291.96	0.51	-45.11
CC1=CC(C)=CC(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004770167	0	41	-1.0	-50.10	342.37	3.79	-46.31
CCCCC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)C	REAL250004770168	0	46	-1.0	-48.27	353.19	3.89	-44.38
COC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1CCC1	REAL250004770169	0	39	-1.0	-50.29	319.42	1.76	-48.53
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004770170	0	34	-1.0	-48.96	285.70	-0.37	-49.33
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004770171	0	36	-1.0	-49.13	293.97	2.10	-47.03
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004770172	0	42	-1.0	-48.89	333.09	3.33	-45.56
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004770173	0	32	-1.0	-57.69	296.97	0.02	-57.67
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004770174	0	29	-1.0	-50.75	282.91	1.28	-49.47
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004770175	0	36	-1.0	-49.76	298.20	2.13	-47.63
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004770176	0	37	-1.0	-53.43	317.74	-0.25	-53.68
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770177	0	35	-1.0	-51.66	302.35	0.34	-51.32
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004770178	0	29	-1.0	-51.35	282.88	1.22	-50.13
CCC(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)(C)C	REAL250004770179	0	46	-1.0	-47.90	342.23	2.83	-45.07
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004770180	0	32	-1.0	-50.28	295.03	0.82	-49.46
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004770181	0	31	-1.0	-49.21	282.85	-2.68	-51.89
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004770182	0	34	-1.0	-52.21	299.20	0.90	-51.31
CCOC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)C	REAL250004770183	0	41	-1.0	-50.82	329.00	2.26	-48.56
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)C	REAL250004770184	0	41	-1.0	-46.49	331.02	-0.52	-47.01
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770185	0	38	-1.0	-46.49	308.89	-1.31	-47.80
CC1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770186	0	31	-1.0	-45.83	274.48	-0.21	-46.04
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770187	0	34	-1.0	-46.21	295.97	0.52	-45.69
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004770188	0	36	-1.0	-49.17	311.93	2.09	-47.08
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004770189	0	37	-1.0	-65.60	314.37	-2.29	-67.89
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770190	0	38	-1.0	-45.91	312.97	-1.42	-47.33
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004770191	0	32	-1.0	-49.58	278.69	0.72	-48.86
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004770192	0	34	-1.0	-47.00	292.52	-1.30	-48.30
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004770193	0	35	-1.0	-60.77	303.66	2.19	-58.58
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770194	0	37	-1.0	-46.97	315.84	1.12	-45.85
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)S1	REAL250004770195	0	35	-1.0	-51.49	307.91	2.22	-49.27
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004770196	0	39	-1.0	-51.86	309.96	2.56	-49.30
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004770197	0	35	-1.0	-45.56	296.45	1.50	-44.06
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004770198	0	42	-1.0	-50.98	329.77	1.48	-49.50
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004770199	0	40	-1.0	-49.72	316.59	0.54	-49.18
CSC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=CO1	REAL250004770200	0	33	-1.0	-51.39	305.19	0.95	-50.44
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004770201	0	32	-1.0	-51.77	295.78	0.84	-50.93
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004770202	0	39	-1.0	-50.40	319.12	2.87	-47.53
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770203	0	39	-1.0	-63.97	322.68	0.24	-63.73
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004770204	0	36	-1.0	-46.94	298.59	-0.43	-47.37
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004770205	0	39	-1.0	-50.27	312.05	3.01	-47.26
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004770206	0	39	-1.0	-51.04	314.04	2.50	-48.54
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004770207	0	42	-1.0	-52.55	320.56	2.64	-49.91
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770208	0	38	-1.0	-46.09	312.08	1.19	-44.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004770209	0	30	-1.0	-53.51	268.87	-1.16	-54.67
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770210	0	35	-1.0	-61.83	301.34	0.52	-61.31
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004770211	0	39	-1.0	-46.43	317.38	0.35	-46.08
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004770212	0	40	-1.0	-50.01	303.97	2.40	-47.61
CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)=N1	REAL250004770213	0	38	-1.0	-52.39	322.05	0.98	-51.41
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004770214	0	46	-1.0	-48.82	334.73	2.59	-46.23
COCC=CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770215	0	33	-1.0	-50.71	287.30	-0.91	-51.62
CCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCNC1=O	REAL250004770216	0	39	-1.0	-49.38	310.51	-1.11	-50.49
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004770217	0	34	-1.0	-54.88	299.00	0.65	-54.23
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770218	0	34	-1.0	-43.56	295.63	0.66	-42.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004770219	0	30	-1.0	-44.88	281.55	0.24	-44.64
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004770220	0	32	-1.0	-49.08	294.98	-0.35	-49.43
CCOCCCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770221	0	44	-1.0	-49.19	360.39	1.81	-47.38
CC1=CON=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770222	0	31	-1.0	-54.19	273.72	-0.37	-54.56
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004770223	0	34	-1.0	-46.10	299.53	2.96	-43.14
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004770224	0	39	-1.0	-50.54	319.15	2.97	-47.57
CCN1N=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1C	REAL250004770225	0	38	-1.0	-51.91	319.75	0.87	-51.04
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004770226	0	35	-1.0	-54.25	303.97	-0.03	-54.28
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)N=C1	REAL250004770227	0	40	-1.0	-54.58	336.75	2.23	-52.35
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004770228	0	40	-1.0	-54.48	316.08	1.53	-52.95
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004770229	0	30	-1.0	-51.88	271.67	-2.58	-54.46
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004770230	0	35	-1.0	-51.00	308.37	-0.80	-51.80
CC1=NC=C(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)O1	REAL250004770231	0	34	-1.0	-50.68	297.79	-1.97	-52.65
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004770232	0	39	-1.0	-63.64	318.92	1.51	-62.13
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770233	0	44	-1.0	-51.60	336.69	2.98	-48.62
CC1=COC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004770234	0	32	-1.0	-52.20	282.32	0.43	-51.77
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004770235	0	35	-1.0	-53.34	303.08	1.91	-51.43
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004770236	0	36	-1.0	-62.21	298.53	-0.87	-63.08
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004770237	0	35	-1.0	-49.35	296.29	-2.76	-52.11
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)NC=N1	REAL250004770238	0	32	-1.0	-49.64	277.12	-0.21	-49.85
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004770239	0	34	-1.0	-58.31	299.11	0.24	-58.07
CCCC(CC)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770240	0	40	-1.0	-47.49	316.38	2.77	-44.72
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004770241	0	37	-1.0	-51.90	315.82	3.18	-48.72
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004770242	0	39	-1.0	-48.39	307.73	2.53	-45.86
CCN1C=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1C	REAL250004770243	0	39	-1.0	-57.70	323.97	2.70	-55.00
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004770244	0	35	-1.0	-50.33	296.27	1.47	-48.86
CC(C)OC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCC1	REAL250004770245	0	42	-1.0	-49.08	334.24	1.51	-47.57
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004770246	0	36	-1.0	-47.21	300.67	-2.00	-49.21
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004770247	0	39	-1.0	-48.32	324.05	3.29	-45.03
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770248	0	38	-1.0	-45.69	302.22	1.73	-43.96
CC(C)N(C)S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004770249	0	33	-1.0	-50.85	285.31	0.58	-50.27
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004770250	0	36	-1.0	-51.91	296.92	0.63	-51.28
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004770251	0	40	-1.0	-48.19	325.27	1.29	-46.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004770252	0	42	-1.0	-53.04	336.29	1.63	-51.41
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004770253	0	39	-1.0	-49.58	315.45	0.00	-49.58
C=C1CCC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CC1	REAL250004770254	0	39	-1.0	-48.35	314.08	2.48	-45.87
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004770255	0	42	-1.0	-48.51	320.90	2.84	-45.67
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004770256	0	36	-1.0	-48.90	308.31	1.63	-47.27
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770257	0	34	-1.0	-44.27	295.79	0.66	-43.61
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004770258	0	39	-1.0	-49.83	307.90	1.35	-48.48
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004770259	0	39	-1.0	-50.23	310.56	2.67	-47.56
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770260	0	35	-1.0	-58.79	303.25	1.32	-57.47
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770261	0	40	-1.0	-49.73	322.81	0.99	-48.74
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004770262	0	39	-1.0	-59.97	319.98	-2.01	-61.98
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004770263	0	39	-1.0	-49.82	312.59	2.40	-47.42
C#CCSCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770264	0	31	-1.0	-49.84	290.67	1.29	-48.55
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004770265	0	36	-1.0	-55.11	313.63	0.42	-54.69
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004770266	0	30	-1.0	-58.60	269.47	-0.87	-59.47
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004770267	0	35	-1.0	-48.09	289.09	1.00	-47.09
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770268	0	36	-1.0	-58.94	314.37	-2.16	-61.10
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770269	0	39	-1.0	-47.03	322.37	0.84	-46.19
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004770270	0	36	-1.0	-49.16	309.64	0.51	-48.65
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004770271	0	31	-1.0	-46.92	274.53	-0.13	-47.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004770272	0	33	-1.0	-45.57	290.48	-0.36	-45.93
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004770273	0	36	-1.0	-51.76	296.16	2.02	-49.74
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004770274	0	36	-1.0	-59.14	314.03	2.42	-56.72
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004770275	0	39	-1.0	-48.56	312.36	2.62	-45.94
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004770276	0	38	-1.0	-55.32	312.25	2.16	-53.16
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004770277	0	42	-1.0	-48.83	325.70	3.24	-45.59
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770278	0	36	-1.0	-48.27	314.83	2.90	-45.37
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004770279	0	36	-1.0	-49.67	294.94	1.79	-47.88
CCCCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CC1	REAL250004770280	0	41	-1.0	-51.20	334.61	3.43	-47.77
CC1=CC(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)=NO1	REAL250004770281	0	34	-1.0	-55.53	296.53	0.62	-54.91
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004770282	0	46	-1.0	-51.05	337.53	2.54	-48.51
CC1=NOC(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004770283	0	34	-1.0	-49.04	297.30	0.62	-48.42
C=CC(CC)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770284	0	38	-1.0	-46.67	310.24	2.00	-44.67
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004770285	0	35	-1.0	-58.48	305.88	3.18	-55.30
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004770286	0	34	-1.0	-53.48	302.33	0.30	-53.18
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004770287	0	37	-1.0	-60.81	312.93	2.63	-58.18
CC1=CC(CCC(=O)[N-]S(=O)(=O)N(C)C(C)C)=NO1	REAL250004770288	0	37	-1.0	-50.01	317.86	1.38	-48.63
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004770289	0	44	0.0	-39.67	327.51	2.13	-37.54
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004770289	1	44	0.0	-39.70	337.99	2.34	-37.36
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004770289	1	43	-1.0	-51.66	332.82	0.23	-51.43
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770290	0	39	-1.0	-46.54	317.67	0.35	-46.19
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770291	0	41	-1.0	-50.25	334.41	3.48	-46.77
COC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=NC=N1	REAL250004770292	0	34	-1.0	-49.02	301.16	-1.80	-50.82
COC1=NC=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=N1	REAL250004770293	0	34	-1.0	-51.74	301.00	-3.57	-55.31
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004770294	0	34	-1.0	-44.29	299.29	-1.87	-46.16
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004770295	0	37	-1.0	-44.51	303.54	1.50	-43.01
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004770296	0	36	-1.0	-49.83	304.26	-0.21	-50.04
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004770297	0	29	-1.0	-46.05	266.85	-0.15	-46.20
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004770298	0	38	-1.0	-51.76	306.17	2.01	-49.75
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004770299	0	44	-1.0	-51.78	334.55	2.56	-49.22
CC1=CN=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)=C1	REAL250004770300	0	37	-1.0	-54.99	311.33	1.25	-53.74
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004770301	0	36	-1.0	-48.86	294.69	1.78	-47.08
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004770302	0	39	-1.0	-48.76	310.52	-0.06	-48.82
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004770303	0	34	-1.0	-57.79	299.06	0.28	-57.51
CC1=CN=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C1C	REAL250004770304	0	37	-1.0	-56.50	312.57	1.14	-55.36
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004770305	0	42	-1.0	-47.36	323.28	0.75	-46.61
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=N1	REAL250004770306	0	36	-1.0	-50.81	316.73	0.93	-49.88
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004770307	0	44	-1.0	-50.55	336.73	2.93	-47.62
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004770308	0	34	-1.0	-60.62	296.41	-1.02	-61.64
CC1=NOC(CCC(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004770309	0	37	-1.0	-46.26	317.88	1.44	-44.82
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004770310	0	44	-1.0	-49.85	343.29	3.07	-46.78
CC(C)CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)C	REAL250004770311	0	46	-1.0	-48.54	348.96	3.62	-44.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004770312	0	33	-1.0	-39.88	286.66	-0.92	-40.80
CNC(=O)CCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770313	0	35	-1.0	-48.85	299.98	-2.24	-51.09
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)CCC1	REAL250004770314	0	39	-1.0	-46.52	318.50	2.47	-44.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004770315	0	33	-1.0	-49.45	303.34	2.31	-47.14
CC(C)N(C)S(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004770316	0	42	-1.0	-51.68	333.97	2.24	-49.44
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004770317	0	38	-1.0	-46.13	322.48	2.50	-43.63
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)N=C1F	REAL250004770318	0	34	-1.0	-53.38	300.62	0.51	-52.87
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004770319	0	37	-1.0	-49.49	301.57	0.33	-49.16
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004770320	0	41	-1.0	-47.81	332.67	2.96	-44.85
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004770321	0	42	-1.0	-49.12	328.33	0.72	-48.40
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004770322	0	42	-1.0	-51.40	331.85	3.34	-48.06
COC1CCCC1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770323	0	39	-1.0	-54.35	315.64	0.52	-53.83
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004770324	0	39	-1.0	-49.58	304.92	2.46	-47.12
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004770325	0	38	-1.0	-53.97	321.88	1.38	-52.59
CCC1=NC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=CS1	REAL250004770326	0	34	-1.0	-54.98	307.14	0.11	-54.87
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004770327	0	42	-1.0	-49.06	315.92	2.99	-46.07
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004770328	0	42	-1.0	-47.79	326.33	3.13	-44.66
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004770329	0	37	-1.0	-50.32	300.06	0.40	-49.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004770330	0	42	-1.0	-52.03	328.82	3.04	-48.99
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004770331	0	35	-1.0	-50.50	304.36	1.22	-49.28
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004770332	0	36	-1.0	-53.02	313.83	2.15	-50.87
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004770333	0	38	-1.0	-47.78	309.82	2.14	-45.64
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004770334	0	32	-1.0	-48.08	273.72	0.83	-47.25
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004770335	0	40	-1.0	-52.11	315.48	3.06	-49.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004770336	0	42	-1.0	-50.21	328.37	3.05	-47.16
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770337	0	41	-1.0	-51.91	333.75	4.03	-47.88
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004770338	0	35	-1.0	-69.99	302.86	1.34	-68.65
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004770339	0	36	-1.0	-51.12	309.48	2.98	-48.14
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004770340	0	42	-1.0	-49.67	320.09	3.08	-46.59
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770341	0	34	-1.0	-47.79	295.68	0.43	-47.36
COC1(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)CC1	REAL250004770342	0	36	-1.0	-51.88	300.19	1.14	-50.74
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004770343	0	42	-1.0	-48.78	327.95	3.31	-45.47
CC1=NSC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004770344	0	31	-1.0	-46.38	285.74	-0.04	-46.42
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004770345	0	35	-1.0	-66.84	304.53	2.96	-63.88
CCOCCOCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770346	0	42	-1.0	-47.66	351.37	-0.29	-47.95
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004770347	0	32	-1.0	-49.86	278.86	1.03	-48.83
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004770348	0	40	-1.0	-53.59	328.12	1.23	-52.36
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004770349	0	34	-1.0	-43.28	284.97	0.76	-42.52
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004770350	0	39	-1.0	-53.65	315.90	-1.68	-55.33
CC1=CSC(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004770351	0	35	-1.0	-48.09	311.42	2.25	-45.84
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004770352	0	34	-1.0	-51.28	286.43	0.71	-50.57
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004770353	0	35	-1.0	-50.48	294.80	1.60	-48.88
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004770354	0	36	-1.0	-44.50	311.81	2.31	-42.19
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004770355	0	39	-1.0	-53.74	321.79	3.89	-49.85
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004770356	0	32	-1.0	-49.76	297.94	0.30	-49.46
COC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=CS1	REAL250004770357	0	33	-1.0	-58.02	299.07	1.19	-56.83
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004770358	0	36	-1.0	-48.45	308.28	2.36	-46.09
C=C(C)CCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770359	0	38	-1.0	-47.53	316.96	2.26	-45.27
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004770360	0	38	-1.0	-49.08	317.57	-0.24	-49.32
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004770361	0	33	-1.0	-49.49	290.96	0.62	-48.87
CC(C)N(C)S(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004770362	0	32	-1.0	-50.11	293.69	0.28	-49.83
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004770363	0	42	-1.0	-46.33	327.84	0.91	-45.42
CCC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)C	REAL250004770364	0	40	-1.0	-46.81	310.77	2.60	-44.21
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770365	0	39	-1.0	-52.36	325.70	3.81	-48.55
CC(C)N(C)S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004770366	0	33	-1.0	-50.33	301.86	0.32	-50.01
CC(=CC(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)C	REAL250004770367	0	38	-1.0	-49.64	308.05	1.98	-47.66
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004770368	0	34	-1.0	-46.47	295.93	0.67	-45.80
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004770369	0	37	-1.0	-50.57	303.37	0.40	-50.17
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004770370	0	38	-1.0	-49.46	322.52	2.07	-47.39
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C(C)O1	REAL250004770371	0	38	-1.0	-52.28	322.13	2.14	-50.14
CCC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C(C)O1	REAL250004770372	0	38	-1.0	-51.43	322.13	2.14	-49.29
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004770373	0	36	-1.0	-44.86	301.26	-0.48	-45.34
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770374	0	46	-1.0	-47.59	352.82	3.18	-44.41
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)OC=N1	REAL250004770375	0	34	-1.0	-49.60	294.60	-2.22	-51.82
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)N=CS1	REAL250004770376	0	31	-1.0	-54.21	280.75	-0.56	-54.77
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004770377	0	41	-1.0	-50.57	321.93	2.20	-48.37
CSC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)C	REAL250004770378	0	38	-1.0	-49.30	313.26	1.66	-47.64
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004770379	0	32	-1.0	-49.17	273.74	0.83	-48.34
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=CC(C)=N1	REAL250004770380	0	37	-1.0	-49.36	316.38	1.28	-48.08
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004770381	0	38	-1.0	-50.52	301.09	1.72	-48.80
COCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCCO1	REAL250004770382	0	40	-1.0	-53.85	327.74	-1.00	-54.85
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770383	0	36	-1.0	-57.72	305.11	1.07	-56.65
C#CC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCCC1	REAL250004770384	0	37	-1.0	-50.73	308.55	2.25	-48.48
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004770385	0	36	-1.0	-61.64	301.39	1.46	-60.18
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004770386	0	35	-1.0	-42.93	300.69	0.21	-42.72
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004770387	0	42	-1.0	-51.55	322.15	2.81	-48.74
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004770388	0	34	-1.0	-47.95	300.03	2.23	-45.72
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004770389	0	40	-1.0	-49.80	310.28	0.45	-49.35
CCC(CCOC)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770390	0	41	-1.0	-49.12	328.58	1.06	-48.06
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004770391	0	35	-1.0	-48.99	299.81	-0.02	-49.01
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004770392	0	35	-1.0	-44.81	302.47	0.88	-43.93
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)N=CS1	REAL250004770393	0	34	-1.0	-54.73	302.23	0.21	-54.52
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCO1	REAL250004770394	0	34	-1.0	-49.60	284.20	0.16	-49.44
CCCN1C=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=N1	REAL250004770395	0	38	-1.0	-58.92	324.65	1.10	-57.82
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004770396	0	34	-1.0	-42.64	294.94	1.08	-41.56
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770397	0	36	-1.0	-53.38	302.23	2.62	-50.76
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004770398	0	38	-1.0	-52.87	313.74	1.99	-50.88
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004770399	0	36	-1.0	-43.64	305.03	2.16	-41.48
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004770400	0	32	-1.0	-48.33	277.22	-3.69	-52.02
CC(C)N(C)S(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004770401	0	38	-1.0	-48.09	306.77	-4.49	-52.58
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004770402	0	36	-1.0	-48.67	303.17	-2.06	-50.73
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004770403	0	37	-1.0	-46.80	317.99	2.39	-44.41
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004770404	0	40	-1.0	-48.99	321.49	0.59	-48.40
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004770405	0	38	-1.0	-57.31	319.37	1.80	-55.51
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004770406	0	44	-1.0	-49.66	339.76	3.01	-46.65
CC(C)N(C)S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004770407	0	30	-1.0	-48.80	270.69	-1.39	-50.19
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004770408	0	42	-1.0	-50.39	327.74	3.05	-47.34
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004770409	0	38	-1.0	-56.34	323.63	1.96	-54.38
CC(C)=CCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770410	0	38	-1.0	-47.68	312.84	2.15	-45.53
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770411	0	35	-1.0	-55.12	300.63	0.60	-54.52
CC(=O)OCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770412	0	37	-1.0	-49.37	318.87	1.18	-48.19
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004770413	0	35	-1.0	-56.57	309.75	0.49	-56.08
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004770414	0	37	-1.0	-44.86	305.47	0.91	-43.95
CCCC(CC)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770415	0	43	-1.0	-48.40	336.35	2.85	-45.55
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004770416	0	33	-1.0	-48.55	295.52	1.88	-46.67
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770417	0	37	-1.0	-43.61	323.80	-1.92	-45.53
COCC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)OC=C1	REAL250004770418	0	36	-1.0	-50.85	312.67	-0.46	-51.31
COC1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004770419	0	35	-1.0	-49.81	302.53	-0.69	-50.50
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004770420	0	34	-1.0	-48.55	292.06	-3.21	-51.76
CC1=CNC(CCC(=O)[N-]S(=O)(=O)N(C)C(C)C)=N1	REAL250004770421	0	38	-1.0	-50.30	322.26	0.54	-49.76
CC(C)N(C)S(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004770422	0	40	-1.0	-49.56	327.91	0.07	-49.49
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004770423	0	32	-1.0	-50.92	288.32	-0.57	-51.49
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004770424	0	35	-1.0	-46.99	297.42	1.53	-45.46
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004770425	0	35	-1.0	-46.50	299.91	1.80	-44.70
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004770426	0	30	-1.0	-51.69	286.26	-0.37	-52.06
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004770427	0	31	-1.0	-46.81	272.75	-3.95	-50.76
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004770428	0	31	-1.0	-46.73	271.92	-3.90	-50.63
CCC(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)C1CC1	REAL250004770429	0	41	-1.0	-47.55	325.84	2.87	-44.68
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770430	0	36	-1.0	-51.23	301.73	2.34	-48.89
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004770431	0	37	-1.0	-49.77	312.30	-2.17	-51.94
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004770432	0	36	-1.0	-45.72	306.26	0.26	-45.46
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770433	0	36	-1.0	-49.77	308.27	-1.24	-51.01
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004770434	0	34	-1.0	-49.98	302.67	1.23	-48.75
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004770435	0	34	-1.0	-46.28	297.60	-2.34	-48.62
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004770436	0	41	-1.0	-47.06	329.49	2.83	-44.23
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004770437	0	40	-1.0	-52.42	322.17	0.81	-51.61
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004770438	0	39	-1.0	-51.01	320.05	3.74	-47.27
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004770439	0	35	-1.0	-45.74	292.36	1.41	-44.33
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004770440	0	41	-1.0	-50.67	323.02	2.46	-48.21
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)=CO1	REAL250004770441	0	38	-1.0	-54.47	325.76	1.93	-52.54
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004770442	0	42	-1.0	-52.70	323.92	2.91	-49.79
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770443	0	44	-1.0	-45.80	341.46	0.89	-44.91
CCSC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770444	0	35	-1.0	-49.98	303.34	1.34	-48.64
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004770445	0	37	-1.0	-51.73	304.54	-0.54	-52.27
CCC1(C)CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004770446	0	41	-1.0	-49.63	323.77	2.50	-47.13
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004770447	0	34	-1.0	-46.44	290.00	1.04	-45.40
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C(C)C=N1	REAL250004770448	0	37	-1.0	-48.07	310.95	1.32	-46.75
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004770449	0	38	-1.0	-51.40	318.52	1.92	-49.48
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004770450	0	42	-1.0	-53.12	332.03	1.39	-51.73
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=NC(C)=N1	REAL250004770451	0	36	-1.0	-50.86	312.36	0.30	-50.56
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=NS1	REAL250004770452	0	31	-1.0	-44.95	281.14	0.24	-44.71
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004770453	0	34	-1.0	-51.38	302.53	-0.42	-51.80
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004770454	0	31	-1.0	-40.00	285.69	0.03	-39.97
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004770455	0	39	-1.0	-51.14	320.17	3.72	-47.42
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004770456	0	33	-1.0	-65.98	302.60	0.08	-65.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004770457	0	37	-1.0	-55.33	313.83	1.69	-53.64
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004770458	0	40	-1.0	-47.60	317.38	0.64	-46.96
CCN1C=NC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=N1	REAL250004770459	0	34	-1.0	-61.85	298.16	0.95	-60.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004770460	0	33	-1.0	-47.50	298.08	0.58	-46.92
CC(C)CC(F)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770461	0	37	-1.0	-46.59	307.03	1.53	-45.06
C=C(Cl)CCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770462	0	32	-1.0	-45.66	291.70	1.30	-44.36
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004770463	0	41	-1.0	-48.72	323.69	2.75	-45.97
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004770464	0	41	-1.0	-47.64	330.77	3.11	-44.53
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004770465	0	41	0.0	-53.58	320.66	1.80	-51.78
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004770465	1	41	0.0	-42.15	315.25	1.97	-40.18
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCN(C)C1	REAL250004770465	1	40	-1.0	-48.32	318.67	-0.58	-48.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004770466	0	38	-1.0	-44.32	318.25	2.54	-41.78
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004770467	0	34	-1.0	-50.22	300.31	-0.89	-51.11
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770468	0	41	-1.0	-46.07	322.72	2.43	-43.64
CCC(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)OC	REAL250004770469	0	38	-1.0	-48.94	308.24	0.76	-48.18
CCC(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)C1CCC1	REAL250004770470	0	44	-1.0	-48.38	339.38	3.35	-45.03
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770471	0	38	-1.0	-50.23	322.20	1.72	-48.51
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770472	0	38	-1.0	-49.05	322.35	1.74	-47.31
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004770473	0	42	-1.0	-50.06	319.24	2.83	-47.23
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004770474	0	37	-1.0	-42.93	305.92	0.92	-42.01
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770475	0	38	-1.0	-50.08	312.72	2.22	-47.86
CCCC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)OC=N1	REAL250004770476	0	37	-1.0	-50.10	316.07	-1.44	-51.54
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=N1	REAL250004770477	0	37	-1.0	-55.77	311.49	1.22	-54.55
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004770478	0	35	-1.0	-58.98	301.78	0.05	-58.93
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004770479	0	37	-1.0	-47.55	306.31	-0.12	-47.67
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004770480	0	40	-1.0	-53.01	312.57	0.57	-52.44
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004770481	0	34	-1.0	-51.80	283.67	-0.57	-52.37
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004770482	0	36	-1.0	-48.52	294.36	1.87	-46.65
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004770483	0	34	-1.0	-48.18	290.19	0.63	-47.55
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004770484	0	34	-1.0	-59.13	298.07	0.48	-58.65
C#CCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCCC1	REAL250004770485	0	40	-1.0	-51.28	324.84	3.49	-47.79
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004770486	0	35	-1.0	-44.96	304.06	2.52	-42.44
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770487	0	38	-1.0	-53.90	325.32	1.96	-51.94
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770488	0	35	-1.0	-51.20	306.51	2.10	-49.10
CC(C)C1CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004770489	0	41	-1.0	-49.48	328.85	2.69	-46.79
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=NNC1=O	REAL250004770490	0	34	-1.0	-44.31	298.51	-2.13	-46.44
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004770491	0	34	-1.0	-62.05	299.94	0.05	-62.00
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004770492	0	33	-1.0	-46.78	290.01	0.44	-46.34
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004770493	0	35	-1.0	-41.32	297.00	0.87	-40.45
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004770494	0	36	-1.0	-51.12	309.48	2.98	-48.14
COC(=O)C1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CC1C	REAL250004770495	0	38	-1.0	-47.98	318.55	1.76	-46.22
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770496	0	35	-1.0	-42.93	310.18	1.00	-41.93
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004770497	0	37	-1.0	-51.90	316.46	3.54	-48.36
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004770498	0	37	-1.0	-51.78	305.45	-0.05	-51.83
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004770499	0	40	-1.0	-50.81	323.25	1.49	-49.32
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004770500	0	35	-1.0	-49.07	292.53	1.41	-47.66
CCSCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770501	0	32	-1.0	-48.72	284.07	0.81	-47.91
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004770502	0	34	-1.0	-64.81	296.15	0.66	-64.15
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770503	0	44	-1.0	-48.78	343.66	3.13	-45.65
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004770504	0	36	-1.0	-52.67	297.71	0.84	-51.83
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004770505	0	34	-1.0	-55.13	298.11	2.97	-52.16
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004770506	0	40	-1.0	-47.87	324.16	0.50	-47.37
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004770507	0	38	-1.0	-47.89	306.60	0.34	-47.55
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004770508	0	34	-1.0	-53.98	305.25	3.03	-50.95
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004770509	0	40	-1.0	-48.07	311.46	0.47	-47.60
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004770510	0	37	-1.0	-52.63	300.72	-0.04	-52.67
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004770511	0	40	-1.0	-48.45	321.23	0.51	-47.94
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004770512	0	36	-1.0	-48.97	304.99	2.22	-46.75
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004770513	0	36	-1.0	-45.66	305.44	1.68	-43.98
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004770515	0	41	-1.0	-50.03	338.71	3.63	-46.40
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004770516	0	39	-1.0	-48.50	312.22	2.63	-45.87
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004770517	0	38	-1.0	-46.60	316.64	2.16	-44.44
COCCOCC=CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770518	0	40	-1.0	-53.38	342.79	-0.68	-54.06
CC1=CCC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CC1	REAL250004770519	0	39	-1.0	-48.72	315.22	2.50	-46.22
CC[C@H](CC(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)C	REAL250004770520	0	43	-1.0	-48.17	328.73	2.46	-45.71
CC1=C(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)SC=C1	REAL250004770521	0	35	-1.0	-48.57	309.77	2.12	-46.45
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004770522	0	36	-1.0	-49.32	293.30	2.18	-47.14
CCC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)N1C=NC=N1	REAL250004770523	0	37	-1.0	-43.29	311.46	2.31	-40.98
C#CCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCOC1	REAL250004770524	0	38	-1.0	-48.32	311.76	0.62	-47.70
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004770525	0	37	-1.0	-51.63	310.53	0.31	-51.32
CCC=CC=CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770526	0	36	-1.0	-50.05	310.21	2.26	-47.79
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004770527	0	35	-1.0	-50.41	305.14	1.62	-48.79
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770528	0	39	-1.0	-48.92	322.71	0.39	-48.53
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004770529	0	36	-1.0	-48.43	296.40	1.97	-46.46
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004770530	0	38	-1.0	-50.50	315.84	1.90	-48.60
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004770531	0	38	-1.0	-50.18	309.69	1.24	-48.94
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004770532	0	37	-1.0	-48.54	311.45	1.91	-46.63
CCN1N=NC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1C	REAL250004770533	0	37	-1.0	-54.03	315.76	-0.59	-54.62
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004770534	0	32	-1.0	-48.94	279.24	-0.91	-49.85
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770535	0	33	-1.0	-49.62	290.32	-1.17	-50.79
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004770536	0	38	-1.0	-47.84	322.10	2.41	-45.43
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004770537	0	34	-1.0	-49.01	293.93	-1.21	-50.22
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004770538	0	33	-1.0	-52.42	285.94	1.52	-50.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004770539	0	30	-1.0	-51.38	275.90	-0.80	-52.18
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004770540	0	42	-1.0	-47.15	321.20	0.62	-46.53
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004770541	0	34	-1.0	-47.71	295.35	3.13	-44.58
CC1=NN(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)N=N1	REAL250004770542	0	33	-1.0	-49.96	292.68	-1.53	-51.49
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004770543	0	35	-1.0	-54.12	305.18	2.17	-51.95
CCN1N=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C1C	REAL250004770544	0	38	-1.0	-59.86	322.99	0.84	-59.02
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004770545	0	39	-1.0	-48.93	312.26	2.76	-46.17
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770546	0	39	-1.0	-53.19	321.04	3.71	-49.48
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004770547	0	34	-1.0	-48.70	299.84	0.33	-48.37
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004770548	0	42	-1.0	-48.87	337.05	3.36	-45.51
CC(C)N(C)S(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004770549	0	36	-1.0	-51.79	313.27	0.16	-51.63
C=CC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCC1	REAL250004770550	0	36	-1.0	-50.77	294.58	2.07	-48.70
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004770551	0	37	-1.0	-48.16	299.61	-0.12	-48.28
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770552	0	44	-1.0	-50.99	340.55	3.13	-47.86
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004770553	0	36	-1.0	-51.11	298.17	2.07	-49.04
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004770554	0	35	-1.0	-48.81	304.53	1.24	-47.57
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004770555	0	38	-1.0	-52.22	316.52	1.77	-50.45
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004770556	0	30	-1.0	-48.19	268.97	-0.12	-48.31
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004770557	0	39	-1.0	-48.91	313.65	0.10	-48.81
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004770558	0	36	-1.0	-49.57	292.76	2.02	-47.55
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004770559	0	38	-1.0	-44.47	307.77	-1.93	-46.40
CC1=CC=NC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004770560	0	34	-1.0	-55.86	295.33	0.61	-55.25
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004770561	0	39	-1.0	-52.80	316.18	1.07	-51.73
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=NN1C	REAL250004770562	0	35	-1.0	-59.67	301.19	-0.03	-59.70
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C2	REAL250004770563	0	40	-1.0	-48.69	328.65	3.16	-45.53
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004770564	0	36	-1.0	-53.65	299.58	1.95	-51.70
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004770565	0	42	-1.0	-49.49	323.92	3.01	-46.48
CCCOCCCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770566	0	41	-1.0	-48.80	338.89	1.05	-47.75
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004770567	0	33	-1.0	-47.69	294.77	1.20	-46.49
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770568	0	46	-1.0	-47.58	345.60	2.94	-44.64
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C[C@@H]12	REAL250004770569	0	37	-1.0	-55.00	312.72	0.40	-54.60
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004770570	0	42	-1.0	-47.38	328.30	0.76	-46.62
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004770571	0	36	-1.0	-49.93	306.31	2.16	-47.77
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004770572	0	36	-1.0	-54.98	308.10	1.88	-53.10
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004770573	0	39	-1.0	-49.08	307.61	1.19	-47.89
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004770574	0	36	-1.0	-58.05	301.97	1.53	-56.52
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004770575	0	34	-1.0	-50.54	297.97	0.56	-49.98
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004770576	0	39	-1.0	-48.54	320.64	2.90	-45.64
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004770577	0	38	-1.0	-49.80	322.48	0.58	-49.22
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770578	0	43	-1.0	-48.55	335.92	2.66	-45.89
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004770579	0	39	-1.0	-48.42	315.57	2.29	-46.13
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004770580	0	42	-1.0	-50.83	338.78	3.27	-47.56
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004770581	0	42	-1.0	-51.80	328.07	2.94	-48.86
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004770582	0	29	-1.0	-47.61	262.37	0.43	-47.18
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004770583	0	29	-1.0	-47.61	262.37	0.43	-47.18
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004770584	0	40	-1.0	-50.17	323.06	0.64	-49.53
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004770585	0	35	-1.0	-55.99	302.39	2.40	-53.59
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004770586	0	36	-1.0	-51.70	299.51	2.10	-49.60
CC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C1C#N	REAL250004770587	0	35	-1.0	-44.37	313.18	0.92	-43.45
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004770588	0	32	-1.0	-54.23	278.70	0.72	-53.51
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004770589	0	35	-1.0	-46.97	291.06	1.49	-45.48
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004770590	0	36	-1.0	-46.24	298.60	-0.43	-46.67
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)O1	REAL250004770591	0	42	-1.0	-53.30	334.97	2.13	-51.17
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004770592	0	40	-1.0	-52.89	323.13	1.80	-51.09
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004770593	0	39	-1.0	-50.86	321.74	2.72	-48.14
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004770594	0	34	-1.0	-45.90	299.42	0.41	-45.49
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004770595	0	34	-1.0	-47.34	284.58	-0.76	-48.10
COC1=CN=NC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1	REAL250004770596	0	34	-1.0	-52.22	298.65	-1.87	-54.09
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004770597	0	35	-1.0	-47.92	303.53	1.81	-46.11
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004770598	0	39	-1.0	-44.43	311.83	-1.56	-45.99
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004770599	0	41	-1.0	-49.75	326.72	2.52	-47.23
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004770600	0	36	-1.0	-50.77	292.55	-0.61	-51.38
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004770601	0	42	-1.0	-48.57	336.14	1.01	-47.56
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004770602	0	40	-1.0	-49.52	320.03	1.65	-47.87
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004770603	0	37	-1.0	-44.92	317.39	-0.19	-45.11
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004770604	0	40	-1.0	-53.85	324.59	1.99	-51.86
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004770605	0	44	-1.0	-48.71	332.71	3.09	-45.62
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004770606	0	36	-1.0	-54.85	305.53	3.20	-51.65
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004770607	0	32	-1.0	-54.49	274.04	1.16	-53.33
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004770608	0	34	-1.0	-58.67	300.39	2.84	-55.83
CC1=NNC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1Cl	REAL250004770609	0	32	-1.0	-44.95	295.96	-0.78	-45.73
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004770610	0	32	-1.0	-41.23	289.22	-0.03	-41.26
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004770611	0	40	-1.0	-48.80	318.94	0.56	-48.24
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004770612	0	38	-1.0	-49.10	315.55	1.55	-47.55
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004770613	0	42	-1.0	-49.59	336.91	3.46	-46.13
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004770614	0	39	-1.0	-50.12	309.77	2.32	-47.80
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004770615	0	37	-1.0	-53.16	311.47	1.13	-52.03
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004770616	0	39	-1.0	-46.30	322.83	2.41	-43.89
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004770617	0	39	-1.0	-51.58	312.19	2.74	-48.84
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004770618	0	38	-1.0	-49.01	315.88	2.52	-46.49
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004770619	0	37	-1.0	-47.32	305.07	1.57	-45.75
COC1CC(CCC(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004770620	0	42	-1.0	-49.55	343.56	1.25	-48.30
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=NO1	REAL250004770621	0	37	-1.0	-53.64	315.49	1.20	-52.44
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004770622	0	34	-1.0	-47.82	298.04	-0.45	-48.27
CC(C)N(C)S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004770623	0	31	-1.0	-52.85	275.34	1.31	-51.54
COCC(C)(O)CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004770624	0	39	-1.0	-51.16	318.83	-2.02	-53.18
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=CS1	REAL250004770625	0	35	-1.0	-51.04	307.56	2.23	-48.81
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004770626	0	41	0.0	-56.39	325.48	1.91	-54.48
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004770627	0	39	-1.0	-46.94	319.57	0.25	-46.69
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004770628	0	37	-1.0	-48.30	304.02	1.29	-47.01
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004770629	0	37	-1.0	-45.14	306.86	1.88	-43.26
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004770630	0	39	-1.0	-45.68	318.91	-1.73	-47.41
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004770631	0	37	-1.0	-49.17	307.49	-1.58	-50.75
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004770632	0	42	-1.0	-46.81	330.43	0.91	-45.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004770633	0	29	-1.0	-46.82	277.79	0.35	-46.47
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)SC(F)=C1	REAL250004770634	0	32	-1.0	-45.30	292.48	1.57	-43.73
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004770635	0	38	-1.0	-51.82	309.80	2.06	-49.76
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004770636	0	38	-1.0	-55.68	323.30	2.04	-53.64
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004770637	0	40	-1.0	-47.15	332.28	1.98	-45.17
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004770638	0	37	-1.0	-51.46	297.94	2.38	-49.08
CC(C)N(C)S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004770639	0	36	-1.0	-50.07	301.55	2.20	-47.87
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=CN1C	REAL250004770640	0	36	-1.0	-59.51	306.35	1.82	-57.69
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004770641	0	44	0.0	-50.90	338.34	2.47	-48.43
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004770641	1	44	0.0	-50.90	338.34	2.47	-48.43
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004770642	0	39	-1.0	-50.77	327.46	3.83	-46.94
CC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)O1	REAL250004770643	0	31	-1.0	-49.51	277.12	-2.83	-52.34
CCCCCCOCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770644	0	43	-1.0	-47.76	364.43	2.46	-45.30
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004770645	0	28	-1.0	-44.78	280.97	0.01	-44.77
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004770646	0	35	-1.0	-52.07	317.50	0.43	-51.64
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004770647	0	34	-1.0	-44.64	315.25	1.81	-42.83
CCOCCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004770648	0	35	-1.0	-46.52	297.08	-0.77	-47.29
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004770649	0	31	-1.0	-43.67	294.18	1.62	-42.05
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004770650	0	34	-1.0	-50.24	312.77	1.77	-48.47
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004770651	0	35	-1.0	-49.88	318.35	1.60	-48.28
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004770652	0	32	-1.0	-48.54	302.34	1.89	-46.65
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004770653	0	34	-1.0	-45.50	310.28	2.15	-43.35
CCOCCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004770654	0	40	-1.0	-46.09	323.71	2.33	-43.76
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004770655	0	31	-1.0	-42.73	294.32	1.63	-41.10
CCOCCS(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004770656	0	33	-1.0	-53.10	307.75	-0.56	-53.66
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004770657	0	34	-1.0	-48.95	311.47	1.88	-47.07
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004770658	0	37	-1.0	-47.02	325.28	2.76	-44.26
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004770659	0	34	-1.0	-47.28	308.19	2.21	-45.07
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004770660	0	34	-1.0	-45.11	308.59	-1.78	-46.89
CCOCCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004770661	0	38	-1.0	-48.14	309.88	1.93	-46.21
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004770662	0	31	-1.0	-50.13	294.02	1.97	-48.16
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004770663	0	31	-1.0	-44.87	287.89	1.57	-43.30
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004770664	0	31	-1.0	-45.12	298.21	2.02	-43.10
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004770665	0	30	-1.0	-47.48	276.47	-0.27	-47.75
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004770666	0	31	-1.0	-45.40	294.10	1.20	-44.20
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004770667	0	31	-1.0	-48.30	289.58	1.06	-47.24
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004770668	0	31	-1.0	-49.44	294.48	1.22	-48.22
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004770669	0	31	-1.0	-48.04	298.23	2.01	-46.03
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004770670	0	32	-1.0	-49.55	296.44	0.78	-48.77
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004770671	0	35	-1.0	-48.94	310.90	0.81	-48.13
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004770672	0	31	-1.0	-54.46	286.05	1.56	-52.90
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004770673	0	31	-1.0	-50.48	281.50	1.50	-48.98
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004770674	0	37	-1.0	-45.82	325.26	2.89	-42.93
CCOCCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004770675	0	37	-1.0	-46.74	306.04	1.66	-45.08
CCCCCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770676	0	36	-1.0	-45.19	308.35	1.43	-43.76
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004770677	0	40	-1.0	-49.80	341.65	3.42	-46.38
CCOCCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004770678	0	28	-1.0	-49.40	272.66	0.37	-49.03
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004770679	0	31	-1.0	-48.96	282.23	0.16	-48.80
CCOCCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004770680	0	35	-1.0	-47.28	299.22	1.61	-45.67
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004770681	0	32	-1.0	-47.81	302.63	1.87	-45.94
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004770682	0	40	-1.0	-46.04	346.68	3.55	-42.49
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004770683	0	35	-1.0	-52.70	310.97	0.80	-51.90
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004770684	0	32	-1.0	-44.56	302.30	1.90	-42.66
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004770685	0	34	-1.0	-49.36	297.55	2.12	-47.24
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004770686	0	37	-1.0	-49.79	318.93	2.78	-47.01
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004770687	0	37	-1.0	-51.60	324.30	2.82	-48.78
CCOCCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004770688	0	40	-1.0	-45.37	330.47	2.51	-42.86
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004770689	0	31	-1.0	-48.55	287.91	1.57	-46.98
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004770690	0	34	-1.0	-43.75	310.28	2.15	-41.60
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004770691	0	28	-1.0	-48.59	272.68	0.43	-48.16
CCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004770692	0	36	-1.0	-43.72	297.05	0.89	-42.83
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004770693	0	31	-1.0	-48.00	292.44	1.63	-46.37
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(C)=C1	REAL250004770694	0	40	-1.0	-48.04	342.29	3.29	-44.75
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004770695	0	34	-1.0	-49.77	301.44	-0.36	-50.13
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CCOCC)=C1	REAL250004770696	0	37	-1.0	-44.22	327.51	-0.10	-44.32
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004770697	0	33	-1.0	-53.80	298.94	0.21	-53.59
CCOCCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004770698	0	33	-1.0	-62.92	305.20	0.34	-62.58
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1	REAL250004770699	0	37	-1.0	-50.16	324.38	2.94	-47.22
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004770700	0	37	-1.0	-49.53	318.92	2.79	-46.74
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004770701	0	34	-1.0	-49.69	309.29	2.12	-47.57
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004770702	0	34	-1.0	-51.17	302.90	2.16	-49.01
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004770703	0	37	-1.0	-51.78	319.87	2.70	-49.08
CCOCCS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004770704	0	43	-1.0	-45.36	346.05	3.06	-42.30
CCOCCS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004770705	0	36	-1.0	-45.40	304.42	1.16	-44.24
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004770706	0	33	-1.0	-47.52	306.59	-0.15	-47.67
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004770707	0	31	-1.0	-49.22	285.90	-0.81	-50.03
CCOCCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004770708	0	35	-1.0	-46.24	297.88	1.53	-44.71
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004770709	0	34	-1.0	-49.37	304.14	0.99	-48.38
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004770710	0	38	-1.0	-49.31	331.34	3.12	-46.19
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004770711	0	28	-1.0	-43.93	289.69	1.05	-42.88
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004770712	0	38	-1.0	-48.94	335.21	3.26	-45.68
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004770713	0	37	-1.0	-46.98	320.63	2.57	-44.41
CCOCCS(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004770714	0	34	-1.0	-55.89	308.04	0.71	-55.18
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004770715	0	38	-1.0	-51.90	327.05	3.41	-48.49
CCOCCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004770716	0	29	-1.0	-48.50	287.74	0.16	-48.34
CCOCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004770717	0	34	-1.0	-50.96	310.97	1.78	-49.18
CCOCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004770718	0	40	-1.0	-45.47	338.71	3.29	-42.18
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004770719	0	32	-1.0	-50.95	285.57	1.35	-49.60
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004770720	0	38	-1.0	-48.84	335.20	3.27	-45.57
CCOCCS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004770721	0	32	-1.0	-42.21	293.36	-3.80	-46.01
CCOCCS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004770722	0	31	-1.0	-47.51	285.47	0.11	-47.40
CCOCCS(=O)(=O)[N-]C(=O)CCSCC	REAL250004770723	0	34	-1.0	-43.46	310.06	1.22	-42.24
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)O1	REAL250004770724	0	34	-1.0	-50.27	307.31	1.01	-49.26
CCOCCS(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004770725	0	38	-1.0	-46.85	322.57	-0.36	-47.21
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004770726	0	34	-1.0	-44.61	306.30	0.27	-44.34
CCOCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)N=C1	REAL250004770727	0	37	-1.0	-50.27	323.77	0.37	-49.90
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=NN1	REAL250004770728	0	34	-1.0	-44.44	306.01	-0.87	-45.31
CCOCCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004770729	0	38	-1.0	-47.39	321.78	0.19	-47.20
CCOCCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004770730	0	33	-1.0	-47.26	288.98	-1.63	-48.89
CCOCCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004770731	0	33	-1.0	-43.71	297.97	0.78	-42.93
CCOCCS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004770732	0	41	-1.0	-48.49	340.33	1.98	-46.51
CCOCCS(=O)(=O)[N-]C(=O)CCCOC	REAL250004770733	0	34	-1.0	-47.00	299.03	-1.06	-48.06
CCOCCS(=O)(=O)[N-]C(=O)C(C)OCC	REAL250004770734	0	34	-1.0	-48.66	298.66	0.02	-48.64
CCOCCCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770735	0	37	-1.0	-46.94	320.89	-0.10	-47.04
CCOCCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004770736	0	37	-1.0	-43.91	319.66	-0.12	-44.03
CCOCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004770737	0	35	-1.0	-51.65	314.10	-0.91	-52.56
CCOCCS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004770738	0	32	-1.0	-54.91	286.84	-0.05	-54.96
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004770739	0	31	-1.0	-40.32	298.44	0.73	-39.59
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004770740	0	35	-1.0	-46.50	316.45	0.24	-46.26
CCOCCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004770741	0	35	-1.0	-48.43	310.11	0.90	-47.53
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004770742	0	34	-1.0	-50.61	302.89	2.17	-48.44
CCOCCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004770743	0	37	-1.0	-46.06	307.06	1.69	-44.37
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004770744	0	37	-1.0	-50.08	314.37	2.66	-47.42
CCOCCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004770745	0	31	-1.0	-44.98	293.85	1.03	-43.95
CCCCC(CC)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004770746	0	42	-1.0	-45.30	341.38	3.21	-42.09
CCOCCS(=O)(=O)[N-]C(=O)C(CC)CC	REAL250004770747	0	36	-1.0	-45.24	298.38	1.68	-43.56
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004770748	0	35	-1.0	-55.26	323.74	2.66	-52.60
CCOCCS(=O)(=O)[N-]C(=O)C(CC)C1=CC=CC=C1	REAL250004770749	0	40	-1.0	-47.62	340.35	3.27	-44.35
CCCCCCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770750	0	39	-1.0	-45.08	329.85	2.21	-42.87
CCOCCS(=O)(=O)[N-]C(=O)CCNC(=O)OCC	REAL250004770751	0	38	-1.0	-48.20	337.35	-2.25	-50.45
CCOCCS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004770752	0	34	-1.0	-52.65	304.65	-2.57	-55.22
CCOCCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004770753	0	35	-1.0	-51.21	299.96	0.11	-51.10
CCOCCS(=O)(=O)[N-]C(=O)CSCCOC	REAL250004770754	0	35	-1.0	-45.26	322.06	-0.50	-45.76
CCOCCS(=O)(=O)[N-]C(=O)C1CC1OCC	REAL250004770755	0	35	-1.0	-45.36	309.95	-0.22	-45.58
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004770756	0	32	-1.0	-41.91	287.88	0.10	-41.81
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1CC	REAL250004770757	0	35	-1.0	-41.82	306.68	0.78	-41.04
CCOCCS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004770758	0	34	-1.0	-44.28	303.08	-2.37	-46.65
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004770759	0	31	-1.0	-50.40	285.83	0.23	-50.17
CCOCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004770760	0	38	-1.0	-48.13	325.00	3.91	-44.22
C=CCSCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770761	0	32	-1.0	-46.56	301.20	0.98	-45.58
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004770762	0	31	-1.0	-50.14	281.80	0.05	-50.09
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004770763	0	37	-1.0	-51.95	329.23	1.65	-50.30
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004770764	0	35	-1.0	-51.41	305.72	1.85	-49.56
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)O1	REAL250004770765	0	35	-1.0	-50.94	319.49	-0.71	-51.65
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004770766	0	34	-1.0	-46.34	303.94	2.19	-44.15
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004770767	0	36	-1.0	-49.44	317.38	1.35	-48.09
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004770768	0	35	-1.0	-44.77	314.48	-0.11	-44.88
CCOCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004770769	0	45	-1.0	-45.35	349.80	2.61	-42.74
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004770770	0	38	-1.0	-56.04	325.88	1.96	-54.08
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004770771	0	34	-1.0	-45.57	306.02	1.00	-44.57
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004770772	0	34	-1.0	-44.95	315.50	1.98	-42.97
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004770773	0	33	-1.0	-44.89	302.66	0.26	-44.63
CCOCCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004770774	0	38	-1.0	-48.63	323.38	1.37	-47.26
CCOCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)CC	REAL250004770775	0	37	-1.0	-43.99	323.38	-1.56	-45.55
CCOCCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004770776	0	34	-1.0	-45.23	306.26	0.07	-45.16
CCOCCS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004770777	0	34	-1.0	-53.96	301.44	-0.83	-54.79
CCOCCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004770778	0	34	-1.0	-46.89	306.66	1.05	-45.84
CCCCSCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770779	0	37	-1.0	-46.20	331.38	2.00	-44.20
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004770780	0	31	-1.0	-49.75	292.45	1.62	-48.13
CCOCCS(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004770781	0	34	-1.0	-50.44	312.62	-1.18	-51.62
CCOCCS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004770782	0	39	-1.0	-53.10	340.58	-3.79	-56.89
CCOCCS(=O)(=O)[N-]C(=O)CCSC	REAL250004770783	0	31	-1.0	-43.35	288.59	0.34	-43.01
CCOCCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004770784	0	37	-1.0	-47.31	323.26	1.53	-45.78
CCOCCS(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004770785	0	36	-1.0	-46.29	321.00	0.85	-45.44
CCOCCS(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004770786	0	40	-1.0	-43.47	341.26	-1.17	-44.64
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1CC	REAL250004770787	0	36	-1.0	-45.55	324.08	1.01	-44.54
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004770788	0	34	-1.0	-53.49	305.92	0.27	-53.22
CCOCCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004770788	1	34	-1.0	-53.49	305.92	0.27	-53.22
CCOCCS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004770789	0	28	-1.0	-42.56	287.38	0.91	-41.65
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)S1	REAL250004770790	0	34	-1.0	-49.14	315.99	2.01	-47.13
CCCCCCCCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770791	0	45	-1.0	-45.22	372.85	3.77	-41.45
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004770792	0	35	-1.0	-55.78	308.82	1.90	-53.88
CCCCCCCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770793	0	42	-1.0	-45.00	351.35	2.99	-42.01
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004770794	0	40	-1.0	-48.29	336.48	2.99	-45.30
CCOCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004770795	0	40	-1.0	-46.85	346.76	3.67	-43.18
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004770796	0	37	-1.0	-44.55	324.84	-0.33	-44.88
CCOCCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004770797	0	34	-1.0	-58.96	310.23	1.82	-57.14
CCCSCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770798	0	34	-1.0	-46.39	309.88	1.22	-45.17
CCOCCS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004770799	0	35	-1.0	-47.37	301.45	1.80	-45.57
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=C1	REAL250004770800	0	34	-1.0	-47.64	308.85	-1.79	-49.43
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004770801	0	30	-1.0	-44.06	293.53	0.15	-43.91
CCOCCS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004770802	0	33	-1.0	-59.42	305.03	-4.00	-63.42
CCOCCS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004770803	0	39	-1.0	-47.86	324.86	2.96	-44.90
CCOCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004770804	0	38	-1.0	-47.32	333.83	3.35	-43.97
CCOCCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004770805	0	35	-1.0	-49.06	299.29	1.68	-47.38
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004770806	0	34	-1.0	-46.16	302.37	0.24	-45.92
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004770807	0	37	-1.0	-47.75	328.08	0.67	-47.08
CCOCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004770808	0	27	-1.0	-47.53	281.58	-1.02	-48.55
CCCCSC(C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004770809	0	40	-1.0	-47.27	349.83	2.57	-44.70
CCOCCS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004770810	0	33	-1.0	-45.98	310.06	0.00	-45.98
CCOCCS(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004770811	0	40	-1.0	-46.06	348.95	2.51	-43.55
CCOCCS(=O)(=O)[N-]C(=O)C(CC)OCC	REAL250004770812	0	37	-1.0	-47.69	319.69	0.88	-46.81
CCOCCS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004770813	0	40	-1.0	-48.86	340.26	1.50	-47.36
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770814	0	37	-1.0	-46.82	316.53	1.90	-44.92
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004770815	0	34	-1.0	-46.36	315.98	1.99	-44.37
CCOCCS(=O)(=O)[N-]C(=O)C1=C(CC)C=CS1	REAL250004770816	0	34	-1.0	-48.57	310.07	1.78	-46.79
CCOCCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004770817	0	30	-1.0	-60.33	285.39	-3.80	-64.13
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004770818	0	38	-1.0	-52.50	323.99	3.36	-49.14
CCOCCS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004770819	0	38	-1.0	-49.05	330.09	1.63	-47.42
CCOCCS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004770820	0	37	-1.0	-45.04	311.75	1.88	-43.16
CCOCCS(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004770821	0	43	-1.0	-46.32	340.69	2.80	-43.52
CCOCCS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004770822	0	34	-1.0	-48.27	298.71	0.06	-48.21
CCOCCS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004770823	0	41	-1.0	-44.95	342.30	3.33	-41.62
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)S1	REAL250004770824	0	33	-1.0	-47.60	311.07	0.03	-47.57
C=CCCOCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770825	0	35	-1.0	-47.60	312.74	0.68	-46.92
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004770826	0	34	-1.0	-63.79	305.69	-0.66	-64.45
CCOCCS(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004770827	0	38	-1.0	-45.67	333.01	-1.60	-47.27
CCOCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004770828	0	32	-1.0	-42.80	284.40	-3.33	-46.13
CCCOCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770829	0	34	-1.0	-47.85	299.93	0.12	-47.73
CCCCOC(C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004770830	0	40	-1.0	-48.48	341.66	1.59	-46.89
CCOCCS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004770831	0	40	-1.0	-47.67	339.00	1.41	-46.26
CCOCCS(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004770832	0	43	-1.0	-48.49	359.22	2.12	-46.37
CCOCCS(=O)(=O)[N-]C(=O)CCCCOC	REAL250004770833	0	37	-1.0	-44.87	320.53	-0.28	-45.15
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004770834	0	38	-1.0	-48.48	332.97	1.38	-47.10
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004770835	0	36	-1.0	-49.26	317.48	0.80	-48.46
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004770836	0	30	-1.0	-47.90	289.58	-0.73	-48.63
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004770837	0	31	-1.0	-51.59	300.22	-0.22	-51.81
CCOCCS(=O)(=O)[N-]C(=O)C(CC)OC	REAL250004770838	0	34	-1.0	-46.94	297.86	-0.07	-47.01
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004770839	0	31	-1.0	-45.34	280.42	-0.34	-45.68
CCOCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004770840	0	31	-1.0	-43.64	289.47	1.18	-42.46
CCOCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004770841	0	34	-1.0	-48.78	306.69	-0.13	-48.91
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1CC	REAL250004770842	0	37	-1.0	-46.56	324.17	1.08	-45.48
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004770843	0	37	-1.0	-47.14	325.28	2.75	-44.39
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)CC	REAL250004770844	0	36	-1.0	-47.04	298.51	0.79	-46.25
CCOCCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004770845	0	40	-1.0	-46.61	316.82	2.06	-44.55
CCOCCS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004770846	0	34	-1.0	-47.14	296.67	-0.35	-47.49
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004770847	0	35	-1.0	-43.47	324.73	2.48	-40.99
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004770848	0	31	-1.0	-53.29	292.35	1.62	-51.67
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004770849	0	38	-1.0	-45.65	310.88	-0.39	-46.04
CCOCCS(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004770850	0	43	-1.0	-46.12	337.51	2.71	-43.41
CCCC(C)CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770851	0	39	-1.0	-44.86	321.81	1.85	-43.01
CCOCCS(=O)(=O)[N-]C(=O)C(SCC)C(C)C	REAL250004770852	0	40	-1.0	-47.96	340.19	2.47	-45.49
CCOCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004770853	0	42	-1.0	-45.28	339.11	2.37	-42.91
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004770854	0	34	-1.0	-54.42	307.45	2.22	-52.20
CCOCCS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004770855	0	38	-1.0	-52.66	329.94	0.16	-52.50
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004770856	0	40	-1.0	-47.53	342.43	3.29	-44.24
CCOCCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004770857	0	35	-1.0	-44.65	297.04	-0.74	-45.39
CCOCCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004770858	0	27	-1.0	-52.16	267.20	-1.69	-53.85
CCOCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004770859	0	41	-1.0	-47.24	328.71	2.64	-44.60
CCOCCS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004770860	0	37	-1.0	-52.34	327.76	0.86	-51.48
CCOCCOC(C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004770861	0	41	-1.0	-53.37	354.14	0.24	-53.13
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004770862	0	30	-1.0	-50.79	278.32	-3.26	-54.05
CCOCCS(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004770863	0	32	-1.0	-56.55	300.88	0.63	-55.92
CCOCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004770864	0	40	-1.0	-47.79	342.21	3.27	-44.52
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004770865	0	37	-1.0	-47.83	306.25	1.50	-46.33
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004770866	0	34	-1.0	-66.41	304.45	0.63	-65.78
CCOCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004770867	0	38	-1.0	-47.75	326.18	3.15	-44.60
CCOCCS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004770868	0	35	-1.0	-48.40	315.49	-3.18	-51.58
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004770869	0	40	-1.0	-46.02	340.65	3.37	-42.65
CCOCCS(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004770870	0	38	-1.0	-46.18	336.99	-2.38	-48.56
CCOCCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004770871	0	38	-1.0	-46.50	319.75	2.31	-44.19
CCOCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004770872	0	42	-1.0	-45.54	342.09	2.33	-43.21
CCOCCS(=O)(=O)[N-]C(=O)CC(CC)C(C)C	REAL250004770873	0	42	-1.0	-45.64	332.06	2.05	-43.59
CCOCCS(=O)(=O)[N-]C(=O)C(C)COC	REAL250004770874	0	34	-1.0	-43.73	297.24	-1.14	-44.87
C=CCOCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770875	0	32	-1.0	-48.22	291.34	-0.11	-48.33
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004770876	0	34	-1.0	-45.42	308.18	2.20	-43.22
CCOCCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004770877	0	39	-1.0	-53.28	335.51	-0.21	-53.49
CCOCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004770878	0	34	-1.0	-53.25	309.60	1.74	-51.51
CCOCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004770879	0	36	-1.0	-46.92	315.69	1.05	-45.87
CCOCCS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004770880	0	39	-1.0	-47.93	331.92	0.61	-47.32
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004770881	0	34	-1.0	-50.27	304.03	-0.23	-50.50
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004770882	0	32	-1.0	-47.87	307.28	0.58	-47.29
CCOCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004770883	0	40	-1.0	-46.36	341.64	3.35	-43.01
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004770884	0	34	-1.0	-49.21	307.42	0.07	-49.14
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004770885	0	33	-1.0	-42.76	303.50	-3.81	-46.57
CCCCOCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770886	0	37	-1.0	-47.77	321.43	0.90	-46.87
CCOCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004770887	0	33	-1.0	-43.51	302.49	2.79	-40.72
CCOCCS(=O)(=O)[N-]C(=O)C1(C(=O)NC)CCC1	REAL250004770888	0	38	-1.0	-45.85	324.48	-0.92	-46.77
CCOCCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004770889	0	38	-1.0	-44.85	314.77	-0.06	-44.91
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004770890	0	33	-1.0	-47.52	309.57	-0.09	-47.61
CCOCCS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004770891	0	34	-1.0	-43.74	307.00	0.90	-42.84
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770892	0	40	-1.0	-55.87	346.46	-0.96	-56.83
CCOCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004770893	0	35	-1.0	-48.29	308.93	2.64	-45.65
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004770894	0	40	-1.0	-47.08	326.88	2.25	-44.83
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004770895	0	36	-1.0	-51.90	318.22	-1.89	-53.79
CCOCCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004770896	0	39	-1.0	-49.26	331.53	-0.41	-49.67
CCCCC(CC)CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770897	0	45	-1.0	-46.16	361.34	3.24	-42.92
CCOCCS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004770898	0	36	-1.0	-45.31	298.43	0.93	-44.38
CCOCCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004770899	0	35	-1.0	-44.05	305.42	1.39	-42.66
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004770900	0	37	-1.0	-56.21	325.35	0.52	-55.69
CCOCCS(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004770901	0	43	-1.0	-46.10	337.52	2.72	-43.38
CCOCCS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004770902	0	39	-1.0	-44.49	310.32	1.24	-43.25
CCOCCS(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004770903	0	43	-1.0	-46.63	346.38	2.98	-43.65
CCOCCS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004770904	0	41	-1.0	-46.74	339.87	1.01	-45.73
CCOCCS(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004770905	0	41	-1.0	-49.70	344.08	2.08	-47.62
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004770906	0	34	-1.0	-49.58	290.31	-0.49	-50.07
CCOCCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004770907	0	36	-1.0	-43.90	297.27	-0.61	-44.51
CCCC(C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004770908	0	36	-1.0	-46.20	304.03	1.16	-45.04
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004770909	0	33	-1.0	-52.01	296.52	-1.85	-53.86
CCOCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004770910	0	34	-1.0	-46.06	312.75	1.81	-44.25
CCOCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004770911	0	39	-1.0	-45.66	320.59	1.55	-44.11
CCOCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004770912	0	40	-1.0	-47.71	342.20	3.26	-44.45
CCOCCS(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004770913	0	34	-1.0	-45.74	311.86	1.63	-44.11
CCOCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=N1	REAL250004770914	0	33	-1.0	-51.27	298.22	-2.52	-53.79
CCCCSCCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770915	0	40	-1.0	-43.12	353.05	2.80	-40.32
CCOCCS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004770916	0	41	-1.0	-47.40	340.97	3.00	-44.40
CCOCCS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004770917	0	37	-1.0	-44.60	331.59	1.88	-42.72
CCOCCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004770918	0	35	-1.0	-45.47	298.08	-0.87	-46.34
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004770919	0	40	-1.0	-47.12	320.35	2.06	-45.06
CCOCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004770920	0	34	-1.0	-56.66	308.37	1.16	-55.50
CCOCCS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004770921	0	43	-1.0	-47.49	327.39	2.52	-44.97
CCOCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004770922	0	34	-1.0	-48.91	304.71	1.29	-47.62
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004770923	0	34	-1.0	-47.10	309.31	2.23	-44.87
CCOCCS(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004770924	0	41	-1.0	-47.43	343.23	0.93	-46.50
CCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC	REAL250004770925	0	39	-1.0	-43.89	311.28	1.38	-42.51
CCCCCCC(C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004770926	0	45	-1.0	-45.84	368.51	3.51	-42.33
CCOCCS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004770927	0	41	-1.0	-46.19	337.19	0.67	-45.52
CCOCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004770928	0	37	-1.0	-50.30	326.63	2.10	-48.20
CCOCCS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004770929	0	43	-1.0	-45.46	351.97	3.28	-42.18
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004770930	0	33	-1.0	-46.83	292.70	0.35	-46.48
CCCCCC(C)CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770931	0	45	-1.0	-44.72	364.81	3.41	-41.31
CCOCCS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004770932	0	40	-1.0	-46.99	325.75	2.25	-44.74
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004770933	0	34	-1.0	-54.19	307.44	2.23	-51.96
CCOCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004770934	0	31	-1.0	-48.49	289.55	1.01	-47.48
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004770935	0	29	-1.0	-42.63	294.29	1.01	-41.62
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004770936	0	34	-1.0	-50.96	303.71	0.87	-50.09
CCOCCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004770937	0	37	-1.0	-45.58	313.59	1.95	-43.63
C=CCOCCCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770938	0	38	-1.0	-47.12	333.79	0.48	-46.64
CCOCCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004770939	0	30	-1.0	-40.39	283.49	0.26	-40.13
CCOCCS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004770940	0	43	-1.0	-45.98	335.42	2.71	-43.27
CCOCCS(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004770941	0	37	-1.0	-50.67	325.63	0.42	-50.25
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004770942	0	45	-1.0	-47.08	363.01	3.12	-43.96
CCOCCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004770943	0	34	-1.0	-46.49	306.01	0.84	-45.65
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004770944	0	42	-1.0	-45.88	332.06	2.14	-43.74
CCOCCS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004770945	0	41	-1.0	-45.20	337.11	0.68	-44.52
CCOCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004770946	0	33	-1.0	-52.49	293.37	0.22	-52.27
CCOCCS(=O)(=O)[N-]C(=O)C1(CC)CCC1	REAL250004770947	0	37	-1.0	-48.62	307.60	1.40	-47.22
CCOCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004770948	0	40	-1.0	-47.06	326.08	2.70	-44.36
CCOCCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004770949	0	34	-1.0	-43.57	299.39	-0.86	-44.43
CCOCCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004770950	0	38	-1.0	-45.10	320.55	-0.09	-45.19
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004770951	0	29	-1.0	-46.06	293.62	0.82	-45.24
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004770952	0	32	-1.0	-48.56	303.17	-0.24	-48.80
CCOCCS(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004770953	0	45	-1.0	-45.02	368.92	3.50	-41.52
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004770954	0	37	-1.0	-46.00	327.93	1.82	-44.18
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004770955	0	34	-1.0	-50.63	309.52	-1.88	-52.51
CCOCCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004770956	0	36	-1.0	-51.19	313.89	-1.23	-52.42
CCOCCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004770957	0	38	-1.0	-48.79	319.66	2.31	-46.48
CCOCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004770958	0	31	-1.0	-41.44	283.83	0.56	-40.88
CCCC1(C(=O)[N-]S(=O)(=O)CCOCC)CC1	REAL250004770959	0	37	-1.0	-48.85	318.25	1.84	-47.01
CCOCCS(=O)(=O)[N-]C(=O)C(CC)(CC)CC	REAL250004770960	0	42	-1.0	-48.50	330.38	1.75	-46.75
CCOCCS(=O)(=O)[N-]C(=O)C1(CCOC)CCC1	REAL250004770961	0	41	-1.0	-48.25	340.65	0.49	-47.76
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004770962	0	32	-1.0	-54.95	290.66	1.03	-53.92
CCOCCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004770963	0	38	-1.0	-49.43	317.99	0.95	-48.48
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004770964	0	35	-1.0	-49.03	298.57	-0.74	-49.77
CCOCCS(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004770965	0	35	-1.0	-47.77	299.06	-0.99	-48.76
CCOCCS(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004770966	0	37	-1.0	-46.22	315.02	-0.46	-46.68
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004770967	0	37	-1.0	-46.10	322.14	1.27	-44.83
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004770968	0	33	-1.0	-46.54	298.70	0.30	-46.24
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004770969	0	43	-1.0	-46.90	340.00	2.53	-44.37
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC	REAL250004770970	0	37	-1.0	-48.94	316.06	2.82	-46.12
CCOCCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004770971	0	35	-1.0	-46.28	302.94	-2.34	-48.62
CCOCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004770972	0	35	-1.0	-42.91	316.84	-1.52	-44.43
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004770973	0	33	-1.0	-46.88	292.74	0.31	-46.57
CCOCCS(=O)(=O)[N-]C(=O)C1CC1(C)CC	REAL250004770974	0	37	-1.0	-46.91	308.03	1.68	-45.23
CCOCCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004770975	0	35	-1.0	-47.98	301.69	1.81	-46.17
CCOCCS(=O)(=O)[N-]C(=O)CC(CC)CC	REAL250004770976	0	39	-1.0	-45.73	314.44	1.61	-44.12
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004770977	0	30	-1.0	-43.25	282.89	-0.22	-43.47
CCCC1(C(=O)[N-]S(=O)(=O)CCOCC)CCC1	REAL250004770978	0	40	-1.0	-49.04	328.47	2.19	-46.85
CCOCCS(=O)(=O)[N-]C(=O)C=C(CC)CC	REAL250004770979	0	37	-1.0	-46.77	313.62	1.83	-44.94
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004770980	0	33	-1.0	-47.87	297.92	0.35	-47.52
CCOCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004770981	0	40	-1.0	-45.82	327.19	2.33	-43.49
CCOCCS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004770982	0	38	-1.0	-48.34	319.17	2.30	-46.04
CCOCCS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004770983	0	37	-1.0	-48.91	309.72	1.46	-47.45
CCOCCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004770984	0	32	-1.0	-42.29	288.64	0.68	-41.61
CCOCCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004770985	0	33	-1.0	-51.16	299.88	-0.10	-51.26
CCOCCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004770985	1	33	-1.0	-51.16	299.88	-0.10	-51.26
CCOCCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004770986	0	38	-1.0	-43.94	323.58	2.01	-41.93
CCOCCS(=O)(=O)[N-]C(=O)CC(OCC)C(C)C	REAL250004770987	0	43	-1.0	-47.85	353.00	1.79	-46.06
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004770988	0	34	-1.0	-51.44	306.93	0.89	-50.55
CCOCCS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004770989	0	36	-1.0	-43.54	315.66	0.41	-43.13
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004770990	0	38	-1.0	-45.22	324.89	2.75	-42.47
CCOCCS(=O)(=O)[N-]C(=O)C=CSC	REAL250004770991	0	29	-1.0	-46.52	279.51	0.01	-46.51
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(CC)O1	REAL250004770992	0	38	-1.0	-50.96	322.10	1.13	-49.83
CCOCCS(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004770993	0	40	-1.0	-46.74	319.52	2.80	-43.94
CCOCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004770994	0	43	-1.0	-48.27	340.19	2.82	-45.45
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004770995	0	34	-1.0	-55.32	306.35	2.19	-53.13
CCOCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1CC	REAL250004770996	0	36	-1.0	-52.44	311.33	0.91	-51.53
CCOCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004770997	0	38	-1.0	-45.50	322.02	3.11	-42.39
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004770998	0	33	-1.0	-53.05	298.78	0.25	-52.80
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004770999	0	34	-1.0	-48.77	306.54	1.04	-47.73
CCCC(C(=O)[N-]S(=O)(=O)CCOCC)C(C)C	REAL250004771000	0	42	-1.0	-45.42	336.56	2.99	-42.43
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004771001	0	38	-1.0	-51.11	326.09	2.84	-48.27
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004771002	0	34	-1.0	-53.79	306.51	-0.69	-54.48
CCOCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004771003	0	38	-1.0	-54.12	331.74	0.70	-53.42
CCCC(CCC)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771004	0	42	-1.0	-45.56	341.38	3.20	-42.36
CCOCCS(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004771005	0	43	-1.0	-44.82	331.65	2.51	-42.31
CCOCCS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004771006	0	30	-1.0	-48.37	288.77	0.81	-47.56
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004771007	0	37	-1.0	-44.28	315.89	-0.49	-44.77
CCOCCS(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004771008	0	41	-1.0	-45.40	331.27	0.39	-45.01
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004771009	0	31	-1.0	-47.60	284.62	0.22	-47.38
CCOCCS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004771010	0	33	-1.0	-46.40	307.59	1.15	-45.25
CCOCCS(=O)(=O)[N-]C(=O)C1(C(=O)OCC)CC1	REAL250004771011	0	37	-1.0	-45.88	328.79	1.74	-44.14
CCOCCS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004771012	0	34	-1.0	-47.38	304.41	0.88	-46.50
CCOCCS(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004771013	0	38	-1.0	-47.69	330.43	0.14	-47.55
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCOCC)N=N1	REAL250004771014	0	36	-1.0	-50.32	323.92	-0.68	-51.00
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004771015	0	34	-1.0	-43.93	303.91	2.19	-41.74
CCOCCS(=O)(=O)[N-]C(=O)C(CC)SC	REAL250004771016	0	34	-1.0	-44.17	306.30	0.83	-43.34
CCOCCS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004771017	0	38	-1.0	-49.48	321.05	1.13	-48.35
CCOCCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004771018	0	35	-1.0	-49.73	298.12	0.37	-49.36
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004771019	0	35	-1.0	-49.49	300.13	1.68	-47.81
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004771020	0	32	-1.0	-45.06	302.55	-3.74	-48.80
CCOCCS(=O)(=O)[N-]C(=O)COC(C)CC	REAL250004771021	0	37	-1.0	-48.57	319.47	0.86	-47.71
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004771022	0	33	-1.0	-52.40	306.19	-0.21	-52.61
CCOCCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CS1	REAL250004771023	0	33	-1.0	-46.62	306.13	-0.15	-46.77
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004771024	0	36	-1.0	-60.24	324.24	1.99	-58.25
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004771025	0	36	-1.0	-49.21	324.22	2.00	-47.21
CCOCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004771026	0	38	-1.0	-49.08	312.39	1.90	-47.18
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004771027	0	37	-1.0	-48.70	326.52	1.35	-47.35
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004771028	0	37	-1.0	-47.21	326.43	1.76	-45.45
CCOCCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004771029	0	35	-1.0	-48.87	306.79	1.39	-47.48
CCOCCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004771030	0	32	-1.0	-48.57	280.83	-1.79	-50.36
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004771031	0	37	-1.0	-47.08	303.00	1.45	-45.63
CCOCCS(=O)(=O)[N-]C(=O)CCCCC(C)CC	REAL250004771032	0	45	-1.0	-45.05	365.65	3.37	-41.68
CCOCCS(=O)(=O)[N-]C(=O)COCCCOC	REAL250004771033	0	38	-1.0	-49.53	333.61	-0.81	-50.34
CCCCCC(CC)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771034	0	45	-1.0	-46.57	364.46	3.41	-43.16
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004771035	0	30	-1.0	-50.33	294.20	0.03	-50.30
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004771036	0	39	-1.0	-45.63	325.00	1.20	-44.43
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004771037	0	31	-1.0	-49.60	298.67	-0.63	-50.23
CCOCCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004771038	0	37	-1.0	-48.84	312.74	0.45	-48.39
CCOCCS(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004771039	0	40	-1.0	-45.45	337.69	0.24	-45.21
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004771040	0	34	-1.0	-53.83	307.65	-1.01	-54.84
CCCC(CCC)CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771041	0	45	-1.0	-45.89	361.62	3.25	-42.64
CCOCCS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004771042	0	33	-1.0	-45.64	304.99	1.03	-44.61
CCCC(=CC(=O)[N-]S(=O)(=O)CCOCC)CCC	REAL250004771043	0	43	-1.0	-46.97	356.62	3.38	-43.59
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004771044	0	39	-1.0	-46.96	327.67	1.25	-45.71
CCOCCS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004771045	0	36	-1.0	-44.93	314.74	1.78	-43.15
CCOCCS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004771046	0	37	-1.0	-46.68	326.33	1.64	-45.04
C#CCCCCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771047	0	35	-1.0	-45.33	314.13	1.95	-43.38
CCOCCS(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004771048	0	35	-1.0	-50.44	304.93	0.32	-50.12
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004771049	0	35	-1.0	-42.98	309.71	0.05	-42.93
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004771050	0	30	-1.0	-47.10	276.58	-3.32	-50.42
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004771051	0	33	-1.0	-47.85	298.58	-2.58	-50.43
CCOCCS(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004771052	0	34	-1.0	-59.41	312.47	0.55	-58.86
CCOCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004771053	0	40	-1.0	-47.58	337.96	3.12	-44.46
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1CC	REAL250004771054	0	37	-1.0	-50.53	325.51	0.48	-50.05
CCOCCS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004771055	0	27	-1.0	-39.65	275.69	0.27	-39.38
CCOCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004771056	0	38	-1.0	-56.57	334.75	-0.64	-57.21
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004771057	0	36	-1.0	-45.63	320.10	1.10	-44.53
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OCC	REAL250004771058	0	39	-1.0	-52.57	337.81	2.00	-50.57
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004771059	0	43	-1.0	-47.51	340.01	2.52	-44.99
CCOCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004771060	0	35	0.0	-63.29	312.19	3.39	-59.90
CCOCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004771060	1	35	0.0	-63.29	312.19	3.39	-59.90
CCOCCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004771061	0	35	-1.0	-42.88	313.92	-2.90	-45.78
CCOCCS(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004771062	0	38	-1.0	-49.47	316.70	2.46	-47.01
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004771063	0	36	-1.0	-44.70	320.15	1.12	-43.58
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004771064	0	36	-1.0	-48.59	319.45	1.12	-47.47
C#CCOCCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771065	0	33	-1.0	-44.44	305.17	-0.32	-44.76
C=C(C)C(CC(=O)[N-]S(=O)(=O)CCOCC)OCC	REAL250004771066	0	41	-1.0	-47.69	351.77	1.80	-45.89
CCOCCS(=O)(=O)[N-]C(=O)C(C)C(CC)CC	REAL250004771067	0	42	-1.0	-46.74	331.85	2.09	-44.65
CCOCCS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004771068	0	38	-1.0	-46.72	318.26	0.00	-46.72
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004771069	0	37	-1.0	-46.84	308.55	1.61	-45.23
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004771070	0	31	-1.0	-46.13	288.91	0.11	-46.02
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004771071	0	33	-1.0	-41.71	301.91	0.48	-41.23
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004771071	1	33	-1.0	-41.71	301.91	0.48	-41.23
CCOCCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004771072	0	32	-1.0	-43.98	296.38	-1.94	-45.92
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004771073	0	29	-1.0	-42.77	271.40	-0.48	-43.25
CCOCCS(=O)(=O)[N-]C(=O)C(C)(CC)CC	REAL250004771074	0	39	-1.0	-47.73	314.45	1.27	-46.46
CCOCCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004771075	0	36	-1.0	-49.82	310.35	-0.30	-50.12
CCOCCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004771076	0	33	-1.0	-48.18	288.56	-0.71	-48.89
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=C1	REAL250004771077	0	40	-1.0	-46.54	346.76	3.52	-43.02
CCOCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004771078	0	34	-1.0	-45.55	306.93	0.82	-44.73
CC#CCCCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771079	0	35	-1.0	-47.77	314.47	2.12	-45.65
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004771080	0	35	-1.0	-44.12	297.33	-1.10	-45.22
CCOCCS(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004771081	0	45	-1.0	-46.37	359.27	2.85	-43.52
CCOCCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004771082	0	35	-1.0	-46.85	297.52	1.54	-45.31
CCOCCS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004771083	0	37	-1.0	-45.49	310.35	-2.95	-48.44
CCOCCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004771084	0	45	0.0	-35.73	342.07	1.85	-33.88
CCOCCS(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004771085	0	35	-1.0	-46.48	298.47	-0.67	-47.15
CCOCCS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004771086	0	32	-1.0	-52.17	302.38	-3.76	-55.93
CCOCCS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004771087	0	31	-1.0	-43.73	282.52	-3.21	-46.94
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004771088	0	34	-1.0	-56.09	308.56	0.67	-55.42
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004771089	0	43	-1.0	-44.12	321.42	2.94	-41.18
CCOCCS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004771090	0	30	-1.0	-42.62	283.59	-0.37	-42.99
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(CC)=C1	REAL250004771091	0	37	-1.0	-56.84	326.71	0.38	-56.46
CCOCCS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004771092	0	37	-1.0	-45.83	310.54	-3.21	-49.04
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004771093	0	38	-1.0	-49.55	312.09	-0.25	-49.80
C#CCCCCCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771094	0	38	-1.0	-46.89	335.64	2.73	-44.16
CCOCCS(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004771095	0	43	-1.0	-47.25	340.67	2.61	-44.64
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004771096	0	40	-1.0	-46.93	328.10	2.12	-44.81
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCOCC)C=N1	REAL250004771097	0	37	-1.0	-48.64	328.92	0.83	-47.81
CCOCCS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004771098	0	37	-1.0	-46.61	318.57	-0.29	-46.90
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004771099	0	37	-1.0	-48.41	323.48	1.99	-46.42
CCOCCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004771100	0	37	-1.0	-47.35	320.80	2.61	-44.74
CCOCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004771101	0	37	-1.0	-47.32	320.77	2.61	-44.71
CCOCCS(=O)(=O)[N-]C(=O)C1CCOC(CC)C1	REAL250004771102	0	41	-1.0	-46.53	339.04	0.82	-45.71
CCOCCS(=O)(=O)[N-]C(=O)C(C)C(C)CC	REAL250004771103	0	39	-1.0	-45.46	316.45	1.56	-43.90
CCOCCS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004771104	0	40	-1.0	-47.04	341.16	0.65	-46.39
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004771105	0	35	-1.0	-48.00	308.20	-0.53	-48.53
C=CCC1(C(=O)[N-]S(=O)(=O)CCOCC)CCC1	REAL250004771106	0	38	-1.0	-47.02	319.35	2.64	-44.38
CCOCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004771107	0	38	-1.0	-46.98	326.20	3.15	-43.83
CCOCCS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004771108	0	38	-1.0	-48.74	317.08	0.07	-48.67
CCOCCS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004771109	0	38	-1.0	-44.02	313.90	-0.07	-44.09
CCOCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004771110	0	41	-1.0	-55.09	340.01	1.30	-53.79
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004771111	0	36	-1.0	-48.59	319.45	1.12	-47.47
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004771112	0	28	-1.0	-45.39	289.55	0.93	-44.46
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004771113	0	35	-1.0	-46.28	314.43	0.91	-45.37
CCOCCS(=O)(=O)[N-]C(=O)CC(C)CC	REAL250004771114	0	36	-1.0	-45.02	300.32	1.10	-43.92
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004771115	0	40	-1.0	-47.53	319.39	1.94	-45.59
CCOCCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004771116	0	28	-1.0	-46.11	289.69	0.99	-45.12
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004771117	0	41	-1.0	-50.35	331.95	0.45	-49.90
CCOCCS(=O)(=O)[N-]C(=O)CC1=CN(CC)N=C1	REAL250004771118	0	37	-1.0	-49.11	328.22	0.74	-48.37
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004771119	0	37	-1.0	-49.25	326.06	0.58	-48.67
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC	REAL250004771120	0	40	-1.0	-47.35	339.60	3.23	-44.12
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004771121	0	33	-1.0	-50.08	298.92	0.49	-49.59
CCOCCS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004771122	0	35	-1.0	-46.71	310.68	-1.17	-47.88
CCOCCS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004771123	0	31	-1.0	-50.51	286.14	0.23	-50.28
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771124	0	41	-1.0	-49.15	340.57	0.64	-48.51
CCOCCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004771125	0	31	-1.0	-53.07	282.95	-1.47	-54.54
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](CC)CC1	REAL250004771126	0	43	-1.0	-46.52	345.10	2.90	-43.62
CCOCCS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004771127	0	40	-1.0	-47.05	322.75	2.11	-44.94
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004771128	0	35	-1.0	-54.08	309.08	-2.50	-56.58
CCOCCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004771129	0	35	-1.0	-43.55	299.22	-0.79	-44.34
CCOCCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004771130	0	33	-1.0	-45.49	290.40	0.42	-45.07
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004771131	0	34	-1.0	-45.63	302.23	0.51	-45.12
CCOCCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004771132	0	38	-1.0	-49.70	312.46	2.30	-47.40
CCOCCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004771133	0	31	-1.0	-46.90	284.61	0.04	-46.86
CCOCCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004771134	0	33	-1.0	-44.99	300.07	-1.16	-46.15
CCOCCS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004771135	0	37	-1.0	-47.02	313.17	1.05	-45.97
CCOCCS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004771136	0	35	-1.0	-53.52	305.86	-0.94	-54.46
CCOCCS(=O)(=O)[N-]C(=O)C1(OC)CCCCC1	REAL250004771137	0	41	-1.0	-46.84	330.42	0.68	-46.16
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004771138	0	40	-1.0	-47.78	322.56	1.97	-45.81
CCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004771139	0	41	-1.0	-50.89	332.47	1.49	-49.40
CCOCCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004771140	0	33	-1.0	-50.47	303.36	-0.67	-51.14
CCOCCS(=O)(=O)[N-]C(=O)CC1CC(OCC)C1	REAL250004771141	0	41	-1.0	-49.64	347.00	1.11	-48.53
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004771142	0	35	-1.0	-42.87	304.27	-2.86	-45.73
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004771143	0	37	-1.0	-44.46	325.53	0.43	-44.03
CCOCCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004771144	0	34	-1.0	-45.57	293.84	1.01	-44.56
CCOCCS(=O)(=O)[N-]C(=O)C1=COC(CC)=N1	REAL250004771145	0	33	-1.0	-50.61	302.21	-2.58	-53.19
CCOCCS(=O)(=O)[N-]C(=O)C1=COC(OCC)=N1	REAL250004771146	0	34	-1.0	-49.17	313.53	-4.17	-53.34
CCOCCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004771147	0	38	-1.0	-47.59	316.01	2.23	-45.36
CCOCCS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004771148	0	35	-1.0	-54.13	309.94	0.56	-53.57
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O	REAL250004771149	0	41	-1.0	-57.37	343.21	1.47	-55.90
CCOCCS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004771150	0	40	-1.0	-46.31	321.45	2.11	-44.20
CCOCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004771151	0	37	-1.0	-47.33	320.79	2.61	-44.72
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004771152	0	29	-1.0	-47.23	272.33	-0.60	-47.83
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004771153	0	36	-1.0	-54.34	320.44	0.87	-53.47
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004771154	0	34	-1.0	-48.44	293.91	1.08	-47.36
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004771155	0	35	-1.0	-46.48	315.93	2.34	-44.14
CCOCCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004771156	0	31	-1.0	-45.21	277.01	0.43	-44.78
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004771157	0	37	-1.0	-44.97	317.15	1.76	-43.21
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004771158	0	35	-1.0	-48.24	321.45	2.39	-45.85
CCOCCS(=O)(=O)[N-]C(=O)C1(COCC)CC1	REAL250004771159	0	38	-1.0	-50.45	326.78	1.30	-49.15
CCOCCS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004771160	0	38	-1.0	-50.99	315.40	1.26	-49.73
CCOCCS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004771161	0	32	-1.0	-47.97	303.61	0.85	-47.12
CCOCCS(=O)(=O)[N-]C(=O)C1CCCCC1CC	REAL250004771162	0	43	-1.0	-46.01	334.00	2.60	-43.41
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771163	0	42	-1.0	-47.90	335.95	2.03	-45.87
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004771164	0	31	-1.0	-46.25	286.99	0.78	-45.47
CCCCC(C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771165	0	39	-1.0	-46.03	325.51	1.95	-44.08
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004771166	0	30	-1.0	-41.77	275.44	-1.75	-43.52
CCOCCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004771167	0	38	-1.0	-46.87	309.64	-0.11	-46.98
CCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004771168	0	37	-1.0	-48.33	305.91	0.17	-48.16
CCOCCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004771169	0	27	-1.0	-48.62	267.93	-1.55	-50.17
CCOCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004771170	0	33	-1.0	-52.79	308.30	-0.22	-53.01
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004771171	0	32	-1.0	-41.19	302.93	0.70	-40.49
CCOCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004771172	0	37	-1.0	-43.34	320.24	1.90	-41.44
CCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004771173	0	34	-1.0	-37.92	296.34	0.51	-37.41
CCOCCS(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004771174	0	37	-1.0	-50.09	308.84	0.17	-49.92
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004771175	0	34	-1.0	-43.56	300.72	1.15	-42.41
CCOCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004771176	0	41	-1.0	-44.36	325.31	-0.64	-45.00
CCOCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004771176	1	41	-1.0	-44.36	325.31	-0.64	-45.00
CCOCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1	REAL250004771177	0	34	-1.0	-49.50	303.72	0.94	-48.56
CCOCCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004771178	0	38	-1.0	-47.12	314.70	-0.04	-47.16
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004771179	0	35	-1.0	-47.15	314.23	-0.75	-47.90
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004771180	0	35	-1.0	-55.33	305.86	1.45	-53.88
CCOCCS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004771181	0	38	-1.0	-46.23	313.70	-0.25	-46.48
CCOCCS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004771182	0	30	-1.0	-51.11	288.43	-0.34	-51.45
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004771183	0	37	-1.0	-50.19	323.71	1.56	-48.63
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=CC(CC)=C1	REAL250004771184	0	36	-1.0	-47.75	319.40	1.12	-46.63
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004771185	0	30	-1.0	-42.64	293.33	0.14	-42.50
CCOCCS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004771186	0	34	-1.0	-50.90	312.20	-1.76	-52.66
CCOCCS(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004771187	0	35	-1.0	-45.87	312.35	1.52	-44.35
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004771188	0	33	-1.0	-44.42	309.88	0.08	-44.34
CCOCCS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004771189	0	34	-1.0	-46.12	312.40	-0.54	-46.66
CCOCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004771190	0	39	-1.0	-43.23	330.69	1.40	-41.83
CCOCCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004771191	0	30	-1.0	-44.46	278.02	0.14	-44.32
CCOCCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004771192	0	36	-1.0	-47.62	309.18	-0.56	-48.18
CCOCCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004771193	0	33	-1.0	-48.17	290.99	-1.47	-49.64
CCOCCS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004771194	0	35	-1.0	-49.13	304.11	0.64	-48.49
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004771195	0	33	-1.0	-46.71	298.26	0.34	-46.37
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004771196	0	33	-1.0	-42.71	293.92	0.49	-42.22
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004771197	0	32	-1.0	-47.91	304.26	-0.72	-48.63
CCOCCS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004771198	0	38	-1.0	-46.97	313.48	-0.09	-47.06
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004771199	0	36	-1.0	-54.29	322.55	2.32	-51.97
CCOCCS(=O)(=O)[N-]C(=O)C(OC)C(C)CC	REAL250004771200	0	40	-1.0	-47.00	330.99	1.72	-45.28
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004771201	0	33	-1.0	-45.82	304.36	-3.78	-49.60
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004771202	0	35	-1.0	-45.70	298.57	-0.79	-46.49
CCOCCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004771203	0	28	-1.0	-48.15	278.91	-0.04	-48.19
CCOCCS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004771204	0	32	-1.0	-45.89	298.86	0.95	-44.94
CCOCCS(=O)(=O)[N-]C(=O)CCC(C)CC	REAL250004771205	0	39	-1.0	-45.36	322.65	1.82	-43.54
CCOCCS(=O)(=O)[N-]C(=O)C1(OCC)CCCC1	REAL250004771206	0	41	-1.0	-46.99	335.19	0.90	-46.09
CCOCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004771207	0	35	-1.0	-52.94	309.31	1.32	-51.62
CCOCCS(=O)(=O)[N-]C(=O)C1CCOC1CC	REAL250004771208	0	38	-1.0	-46.86	315.40	-0.14	-47.00
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004771209	0	35	-1.0	-46.64	303.42	-0.93	-47.57
CCOCCS(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004771210	0	45	-1.0	-45.13	363.58	3.12	-42.01
CCOCCS(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004771211	0	43	-1.0	-47.24	355.19	1.04	-46.20
CCOCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004771212	0	37	-1.0	-46.88	305.67	1.37	-45.51
CCOCCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004771213	0	31	-1.0	-50.05	294.52	1.18	-48.87
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004771214	0	34	-1.0	-50.41	303.15	0.72	-49.69
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004771215	0	38	-1.0	-48.56	331.78	3.45	-45.11
CCOCCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004771216	0	28	-1.0	-46.12	268.18	-1.29	-47.41
CCOCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004771217	0	28	-1.0	-48.23	286.39	0.91	-47.32
CCOCCS(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004771218	0	38	-1.0	-50.13	320.39	0.52	-49.61
CCCC1=NC(C(=O)[N-]S(=O)(=O)CCOCC)=CO1	REAL250004771219	0	36	-1.0	-50.10	323.71	-1.81	-51.91
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004771220	0	30	-1.0	-48.40	280.24	-2.46	-50.86
CCOCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004771221	0	34	-1.0	-45.45	308.50	2.88	-42.57
CCOCCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004771221	1	34	-1.0	-45.45	308.50	2.88	-42.57
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004771222	0	34	-1.0	-51.24	308.09	0.84	-50.40
CCOCCS(=O)(=O)[N-]C(=O)C1(OC)CCOCC1	REAL250004771223	0	39	-1.0	-46.76	312.23	0.03	-46.73
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004771224	0	37	-1.0	-51.46	322.71	1.38	-50.08
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004771225	0	37	-1.0	-44.28	324.07	1.35	-42.93
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004771226	0	31	-1.0	-50.07	301.35	-0.49	-50.56
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004771227	0	38	-1.0	-46.40	314.23	1.89	-44.51
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004771228	0	31	-1.0	-48.55	290.79	1.11	-47.44
CCOCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004771229	0	36	-1.0	-47.18	322.13	-0.95	-48.13
CCOCCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004771230	0	38	-1.0	-45.84	315.47	2.38	-43.46
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004771231	0	35	-1.0	-43.79	314.90	0.90	-42.89
CCOCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004771232	0	28	-1.0	-45.02	267.37	0.04	-44.98
CCOCCS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004771233	0	39	-1.0	-53.82	341.17	2.16	-51.66
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004771234	0	40	-1.0	-47.90	322.92	2.00	-45.90
CCOCCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004771235	0	28	-1.0	-44.49	280.07	-0.07	-44.56
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004771236	0	40	-1.0	-47.47	337.91	2.65	-44.82
CCOCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004771237	0	38	-1.0	-49.81	327.58	-1.43	-51.24
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004771238	0	43	-1.0	-47.32	337.04	2.51	-44.81
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771239	0	36	-1.0	-44.17	312.84	-0.27	-44.44
CCOCCS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004771240	0	39	-1.0	-45.38	325.92	1.93	-43.45
CCCC1CCCC1C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771241	0	43	-1.0	-48.37	349.34	3.07	-45.30
CCOCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004771242	0	31	-1.0	-46.76	299.64	-0.48	-47.24
CCOCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004771243	0	38	-1.0	-48.24	327.24	1.13	-47.11
CCOCCS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004771244	0	29	-1.0	-45.60	293.29	0.91	-44.69
CCOCCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004771245	0	27	-1.0	-50.57	266.48	-1.15	-51.72
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC1CC	REAL250004771246	0	40	-1.0	-47.96	323.14	2.12	-45.84
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771247	0	33	-1.0	-50.66	304.44	0.57	-50.09
CCOCCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004771248	0	36	-1.0	-49.71	313.58	-0.22	-49.93
CCOCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004771249	0	35	-1.0	-59.02	309.19	0.00	-59.02
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004771250	0	40	-1.0	-47.88	320.69	2.34	-45.54
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004771251	0	33	-1.0	-46.10	306.98	0.10	-46.00
CCOCCS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004771252	0	35	-1.0	-52.71	309.62	-0.01	-52.72
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004771253	0	36	-1.0	-52.63	307.33	0.89	-51.74
CCOCCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004771254	0	32	-1.0	-46.70	298.97	1.23	-45.47
CCOCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004771255	0	37	-1.0	-50.70	328.09	0.58	-50.12
CCOCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004771256	0	37	-1.0	-49.43	325.19	0.32	-49.11
CCOCCS(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004771257	0	34	-1.0	-45.47	314.20	0.61	-44.86
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004771258	0	35	-1.0	-47.85	308.05	2.13	-45.72
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004771259	0	41	-1.0	-46.05	331.95	0.45	-45.60
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004771260	0	33	-1.0	-48.61	302.05	-1.63	-50.24
CCOCCS(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004771261	0	36	-1.0	-53.04	319.52	-3.93	-56.97
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771262	0	37	-1.0	-46.73	313.44	1.40	-45.33
CCOCCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004771263	0	33	-1.0	-50.98	291.96	0.52	-50.46
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004771264	0	33	-1.0	-42.07	297.27	-0.89	-42.96
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1C	REAL250004771265	0	36	-1.0	-49.05	320.65	-1.07	-50.12
CCOCCS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004771266	0	35	-1.0	-46.68	305.31	1.74	-44.94
CCOCCS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004771267	0	41	-1.0	-47.60	322.18	2.45	-45.15
CCOCCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004771268	0	32	-1.0	-53.39	291.86	0.68	-52.71
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004771269	0	31	-1.0	-48.94	294.31	1.09	-47.85
CCCC(OC)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771270	0	37	-1.0	-47.06	319.63	0.67	-46.39
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004771271	0	31	-1.0	-56.57	285.35	-0.84	-57.41
CCOCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004771272	0	30	-1.0	-52.65	289.88	0.08	-52.57
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004771273	0	34	-1.0	-52.88	308.52	-1.73	-54.61
CCOCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004771274	0	28	-1.0	-52.74	277.77	0.48	-52.26
CCOCCS(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004771275	0	40	-1.0	-46.13	331.32	0.01	-46.12
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771276	0	37	-1.0	-47.36	318.65	2.10	-45.26
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004771277	0	27	-1.0	-47.03	267.64	-1.44	-48.47
CCOCCS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004771278	0	38	-1.0	-45.40	313.07	-0.07	-45.47
CCOCCS(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004771279	0	41	-1.0	-49.00	337.08	1.57	-47.43
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004771280	0	33	-1.0	-51.28	298.72	-2.56	-53.84
CCOCCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004771281	0	37	-1.0	-45.44	318.47	2.21	-43.23
CCOCCS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004771282	0	35	-1.0	-50.45	315.24	0.08	-50.37
CCOCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004771283	0	33	-1.0	-47.29	305.78	0.05	-47.24
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004771284	0	33	-1.0	-44.71	310.03	0.12	-44.59
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004771285	0	36	-1.0	-50.64	321.20	-0.92	-51.56
CCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004771286	0	40	-1.0	-43.64	320.75	2.15	-41.49
CCOCCS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004771287	0	38	-1.0	-54.25	324.34	0.40	-53.85
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC)O1	REAL250004771288	0	36	-1.0	-47.52	320.06	-1.81	-49.33
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004771289	0	34	-1.0	-49.00	308.16	-1.67	-50.67
CCOCCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004771290	0	37	-1.0	-45.91	310.77	1.59	-44.32
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004771291	0	31	-1.0	-50.57	298.30	-0.10	-50.67
CCOCCS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004771292	0	38	-1.0	-50.83	321.59	-1.30	-52.13
CCOCCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004771293	0	35	-1.0	-44.07	305.83	1.38	-42.69
CCOCCS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004771294	0	33	-1.0	-54.11	300.16	-2.89	-57.00
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771295	0	36	-1.0	-49.81	329.04	3.16	-46.65
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004771296	0	30	-1.0	-51.17	280.85	-2.31	-53.48
CCOCCS(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004771297	0	40	-1.0	-46.34	341.63	3.35	-42.99
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004771298	0	33	-1.0	-44.73	309.32	0.23	-44.50
CCOCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004771299	0	34	-1.0	-46.02	309.72	1.00	-45.02
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004771300	0	34	-1.0	-47.05	314.01	0.20	-46.85
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004771301	0	31	-1.0	-49.11	280.61	1.02	-48.09
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004771302	0	36	-1.0	-47.31	320.32	0.91	-46.40
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771303	0	35	-1.0	-45.44	307.75	1.39	-44.05
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004771304	0	40	-1.0	-48.86	332.18	-0.14	-49.00
CCOCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004771305	0	32	-1.0	-44.02	284.08	-1.60	-45.62
CCOCCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004771306	0	34	-1.0	-45.58	303.35	1.21	-44.37
CCOCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)C=C1	REAL250004771307	0	38	-1.0	-55.97	327.34	2.17	-53.80
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004771308	0	37	-1.0	-47.54	307.82	1.55	-45.99
CCOCCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004771309	0	31	-1.0	-48.31	301.16	0.04	-48.27
CCOCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004771310	0	37	-1.0	-44.60	316.35	1.70	-42.90
CCOCCS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004771311	0	40	-1.0	-45.04	321.57	2.13	-42.91
CCOCCS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004771312	0	37	-1.0	-50.50	329.21	1.94	-48.56
CCOCCS(=O)(=O)[N-]C(=O)C1CC(OCC)C1	REAL250004771313	0	38	-1.0	-46.17	325.79	0.34	-45.83
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004771314	0	37	-1.0	-47.51	326.66	1.66	-45.85
CCOCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004771315	0	38	-1.0	-45.66	320.71	-1.67	-47.33
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004771316	0	36	-1.0	-43.72	318.65	1.77	-41.95
CCOCCS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004771317	0	41	-1.0	-48.42	343.80	2.06	-46.36
CCOCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004771318	0	39	-1.0	-46.17	321.96	0.28	-45.89
CCOCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004771319	0	41	-1.0	-46.47	328.43	2.93	-43.54
CCOCCS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004771320	0	41	-1.0	-49.32	333.20	2.65	-46.67
CCOCCS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004771321	0	38	-1.0	-49.03	318.08	2.31	-46.72
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004771322	0	32	-1.0	-51.64	294.01	-0.90	-52.54
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004771323	0	36	-1.0	-51.03	301.95	-0.45	-51.48
CCOCCS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004771324	0	42	-1.0	-45.06	347.42	2.71	-42.35
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004771325	0	38	-1.0	-46.48	311.51	0.01	-46.47
CCOCCS(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004771326	0	41	-1.0	-50.30	337.92	1.06	-49.24
CCOCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004771327	0	37	-1.0	-49.48	312.67	1.03	-48.45
CCOCCS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004771328	0	37	-1.0	-46.29	310.71	1.73	-44.56
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004771329	0	34	-1.0	-45.63	317.58	0.50	-45.13
CCOCCS(=O)(=O)[N-]C(=O)C(CC)CC(F)F	REAL250004771330	0	36	-1.0	-44.28	310.69	1.94	-42.34
CCOCCS(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004771331	0	40	-1.0	-49.12	329.55	1.10	-48.02
CCOCCS(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004771332	0	43	-1.0	-48.14	343.88	2.60	-45.54
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004771333	0	34	-1.0	-56.73	303.79	-0.19	-56.92
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004771334	0	38	-1.0	-48.56	331.78	3.45	-45.11
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004771335	0	30	-1.0	-43.25	293.23	0.22	-43.03
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771336	0	45	-1.0	-45.72	358.55	3.72	-42.00
CCOCCS(=O)(=O)[N-]C(=O)C(CC)CC(C)C	REAL250004771337	0	42	-1.0	-46.67	338.60	2.37	-44.30
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004771338	0	39	-1.0	-46.90	321.52	1.03	-45.87
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004771339	0	34	-1.0	-45.65	298.80	0.31	-45.34
CCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004771340	0	40	-1.0	-44.44	328.65	0.10	-44.34
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004771341	0	37	-1.0	-49.69	310.79	1.66	-48.03
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC)=N1	REAL250004771342	0	36	-1.0	-53.76	319.60	1.02	-52.74
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004771343	0	36	-1.0	-54.43	315.98	0.76	-53.67
CCOCCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004771344	0	34	-1.0	-44.46	304.93	1.33	-43.13
C=CCC1(C(=O)[N-]S(=O)(=O)CCOCC)CCCC1	REAL250004771345	0	41	-1.0	-46.94	333.67	3.27	-43.67
CCOCCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004771346	0	35	-1.0	-51.40	318.32	-1.50	-52.90
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004771347	0	30	-1.0	-41.65	283.33	0.24	-41.41
CCOCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004771348	0	36	-1.0	-47.44	302.29	1.84	-45.60
CCCC1=C(C(=O)[N-]S(=O)(=O)CCOCC)C=CN1	REAL250004771349	0	38	-1.0	-54.84	328.97	1.33	-53.51
CCOCCS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004771350	0	40	-1.0	-47.45	336.65	1.19	-46.26
CCOCCS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004771351	0	33	-1.0	-49.58	306.15	1.44	-48.14
CCOCCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004771352	0	38	-1.0	-46.64	313.16	2.29	-44.35
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004771353	0	34	-1.0	-46.63	302.68	2.16	-44.47
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004771354	0	34	-1.0	-57.85	307.12	1.14	-56.71
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004771355	0	31	-1.0	-46.35	284.98	0.74	-45.61
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004771356	0	38	-1.0	-43.19	322.31	-0.37	-43.56
CCOCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004771357	0	37	-1.0	-45.14	320.81	0.50	-44.64
CCOCCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004771358	0	32	-1.0	-47.11	289.34	1.16	-45.95
CCOCCS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004771359	0	40	-1.0	-45.62	315.71	1.97	-43.65
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004771360	0	37	-1.0	-46.82	312.39	1.73	-45.09
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004771361	0	31	-1.0	-42.82	295.04	1.07	-41.75
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004771362	0	31	-1.0	-51.43	278.77	0.66	-50.77
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771363	0	37	-1.0	-45.50	309.39	1.23	-44.27
CCOCCS(=O)(=O)[N-]C(=O)C1=CON=C1COC	REAL250004771364	0	34	-1.0	-47.04	311.62	-1.53	-48.57
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004771365	0	41	-1.0	-47.04	335.50	2.71	-44.33
CCOCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004771366	0	38	-1.0	-47.03	319.44	2.24	-44.79
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004771367	0	34	-1.0	-53.77	307.07	-1.07	-54.84
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004771368	0	34	-1.0	-56.79	306.66	0.02	-56.77
CCOCCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004771369	0	38	-1.0	-47.82	322.77	2.37	-45.45
CCOCCS(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004771370	0	32	-1.0	-45.60	284.47	-0.88	-46.48
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004771371	0	33	-1.0	-45.13	290.63	0.06	-45.07
CCOCCS(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004771372	0	38	-1.0	-46.09	327.57	0.17	-45.92
CCOCCS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004771373	0	34	-1.0	-55.18	305.90	-0.15	-55.33
CCOCCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004771374	0	34	-1.0	-49.83	294.45	1.29	-48.54
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCOCC)N=N1	REAL250004771375	0	34	-1.0	-50.52	315.22	-0.89	-51.41
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004771376	0	43	-1.0	-47.66	353.77	3.04	-44.62
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004771377	0	38	-1.0	-51.34	330.69	3.59	-47.75
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004771378	0	32	-1.0	-47.18	296.90	-0.13	-47.31
CCOCCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004771379	0	34	-1.0	-46.08	307.71	1.16	-44.92
CCOCCS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004771380	0	31	-1.0	-50.00	278.26	0.96	-49.04
CCOCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004771381	0	37	-1.0	-47.16	323.65	1.53	-45.63
CCOCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004771382	0	37	-1.0	-50.91	325.27	2.58	-48.33
CCOCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004771383	0	37	-1.0	-48.47	323.60	1.52	-46.95
CCOCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004771384	0	35	-1.0	-49.46	310.95	1.68	-47.78
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004771385	0	40	-1.0	-46.66	326.87	2.26	-44.40
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004771386	0	38	-1.0	-55.01	327.56	1.14	-53.87
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004771387	0	38	-1.0	-48.02	324.64	2.65	-45.37
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004771388	0	39	-1.0	-47.43	317.17	2.36	-45.07
CCOCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004771389	0	37	-1.0	-41.58	321.43	2.00	-39.58
CCOCCS(=O)(=O)[N-]C(=O)CC1=NN(CC)C=C1	REAL250004771390	0	37	-1.0	-55.45	327.43	0.71	-54.74
CCOCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004771391	0	33	-1.0	-48.69	290.64	-0.90	-49.59
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O	REAL250004771392	0	40	-1.0	-54.88	339.98	-1.14	-56.02
CCOCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004771393	0	41	-1.0	-48.51	340.20	3.15	-45.36
CCOCCS(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004771394	0	38	-1.0	-45.53	336.91	2.23	-43.30
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771395	0	39	-1.0	-47.32	320.01	1.56	-45.76
CCOCCS(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004771396	0	39	-1.0	-44.74	325.42	0.59	-44.15
CCOCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004771397	0	40	-1.0	-47.72	327.45	2.00	-45.72
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004771398	0	34	-1.0	-54.55	314.52	-0.84	-55.39
CCOCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004771399	0	35	-1.0	-42.34	316.13	1.93	-40.41
CCOCCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004771400	0	35	-1.0	-46.35	296.35	1.65	-44.70
CCOCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004771401	0	35	-1.0	-47.02	313.36	1.42	-45.60
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004771402	0	31	-1.0	-48.48	291.62	0.09	-48.39
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004771403	0	40	-1.0	-51.24	338.32	3.17	-48.07
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004771404	0	38	-1.0	-47.03	313.11	2.21	-44.82
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004771405	0	34	-1.0	-50.17	309.47	2.32	-47.85
CCOCCS(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004771406	0	39	-1.0	-47.63	324.49	-0.51	-48.14
CCOCCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004771407	0	34	-1.0	-46.46	309.02	1.58	-44.88
CCOCCS(=O)(=O)[N-]C(=O)CCOCCCOC	REAL250004771408	0	41	-1.0	-44.19	354.56	-0.99	-45.18
CCOCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004771409	0	34	-1.0	-48.34	305.17	0.86	-47.48
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004771410	0	35	-1.0	-53.24	309.29	0.90	-52.34
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771411	0	39	-1.0	-44.88	330.81	1.92	-42.96
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004771412	0	34	-1.0	-42.78	303.23	-1.46	-44.24
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004771413	0	38	-1.0	-49.74	330.69	3.60	-46.14
CCOCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004771414	0	41	-1.0	-49.45	332.66	2.10	-47.35
CCOCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004771415	0	37	-1.0	-45.47	324.01	1.57	-43.90
CCOCCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004771416	0	37	-1.0	-47.91	307.30	1.32	-46.59
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1CC	REAL250004771417	0	38	-1.0	-50.75	314.32	1.24	-49.51
CCOCCS(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004771418	0	41	-1.0	-46.53	333.87	0.70	-45.83
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004771419	0	34	-1.0	-50.97	310.67	-0.77	-51.74
CCOCCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004771420	0	34	-1.0	-44.08	306.24	1.27	-42.81
CCOCCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004771421	0	31	-1.0	-53.51	291.45	-0.37	-53.88
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004771422	0	41	-1.0	-47.00	335.19	2.52	-44.48
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004771423	0	41	-1.0	-46.38	345.23	0.95	-45.43
CCOCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004771424	0	30	-1.0	-56.75	281.89	-0.33	-57.08
CCOCCS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004771425	0	31	-1.0	-50.22	283.09	0.05	-50.17
CCOCCS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004771426	0	35	-1.0	-46.56	307.31	-1.49	-48.05
CCOCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004771427	0	37	-1.0	-44.79	322.69	1.54	-43.25
CCOCCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004771428	0	32	-1.0	-43.36	298.26	-0.39	-43.75
CCCC(OCC)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771429	0	40	-1.0	-47.75	341.14	1.66	-46.09
CCOCCS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004771430	0	35	-1.0	-46.24	303.96	-0.63	-46.87
CCOCCS(=O)(=O)[N-]C(=O)C(OCC)C1CC1	REAL250004771431	0	38	-1.0	-49.35	327.98	1.86	-47.49
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004771432	0	32	-1.0	-48.57	304.06	1.67	-46.90
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004771433	0	40	-1.0	-51.35	341.67	3.41	-47.94
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004771434	0	35	-1.0	-49.54	315.54	0.73	-48.81
CCOCCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004771435	0	30	-1.0	-50.55	287.35	-0.75	-51.30
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004771436	0	30	-1.0	-45.26	276.29	-4.30	-49.56
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004771437	0	41	-1.0	-47.32	337.44	2.94	-44.38
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771438	0	37	-1.0	-45.68	323.73	1.27	-44.41
CCOCCS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004771439	0	35	0.0	-42.86	309.20	2.17	-40.69
CCOCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004771439	1	35	0.0	-42.86	309.20	2.17	-40.69
CCOCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004771440	0	31	-1.0	-43.99	295.45	0.15	-43.84
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004771441	0	40	-1.0	-47.87	346.69	3.40	-44.47
CCOCCS(=O)(=O)[N-]C(=O)C1(OCC)CCC1	REAL250004771442	0	38	-1.0	-47.09	320.39	0.29	-46.80
CCCCC(C(=O)[N-]S(=O)(=O)CCOCC)C(C)C	REAL250004771443	0	45	-1.0	-45.91	356.68	3.55	-42.36
CCOCCS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004771444	0	38	-1.0	-47.91	322.90	1.29	-46.62
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004771445	0	33	-1.0	-46.69	289.91	-0.76	-47.45
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004771446	0	35	-1.0	-46.83	298.12	1.72	-45.11
CCOCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004771447	0	41	-1.0	-46.62	337.41	2.95	-43.67
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004771448	0	31	-1.0	-55.15	300.47	-0.34	-55.49
CCOCCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004771449	0	28	-1.0	-48.50	286.40	0.92	-47.58
CCOCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004771450	0	35	-1.0	-47.33	302.52	1.74	-45.59
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004771451	0	36	-1.0	-51.37	322.05	-0.64	-52.01
CCOCCS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004771452	0	34	-1.0	-49.56	305.85	-0.01	-49.57
CCOCCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004771453	0	28	-1.0	-49.11	286.37	0.86	-48.25
CCOCCS(=O)(=O)[N-]C(=O)CC(CC)C(C)(C)C	REAL250004771454	0	45	-1.0	-45.30	345.72	2.42	-42.88
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004771455	0	31	-1.0	-48.14	298.53	0.49	-47.65
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004771456	0	30	-1.0	-47.12	286.34	-3.06	-50.18
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004771457	0	33	-1.0	-50.09	302.69	0.55	-49.54
CCOCCS(=O)(=O)[N-]C(=O)C(OCC)C(C)C	REAL250004771458	0	40	-1.0	-48.56	333.53	1.81	-46.75
CCOCCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004771459	0	40	-1.0	-44.40	334.54	-0.87	-45.27
CCOCCS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004771460	0	37	-1.0	-44.28	312.41	-1.64	-45.92
CCOCCS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004771461	0	30	-1.0	-44.14	277.97	-0.58	-44.72
CCOCCS(=O)(=O)[N-]C(=O)C1=CON=C1CC	REAL250004771462	0	33	-1.0	-44.51	299.46	0.15	-44.36
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004771463	0	35	-1.0	-47.02	316.25	1.70	-45.32
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004771464	0	36	-1.0	-62.94	317.94	-2.80	-65.74
CCOCCS(=O)(=O)[N-]C(=O)C(CC)NC(C)=O	REAL250004771465	0	37	-1.0	-43.90	316.74	-1.76	-45.66
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004771466	0	31	-1.0	-50.78	282.36	0.34	-50.44
CCOCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004771467	0	33	-1.0	-45.36	296.02	-1.65	-47.01
CCOCCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004771468	0	34	-1.0	-58.35	307.15	1.83	-56.52
CCOCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004771469	0	36	-1.0	-45.18	319.33	0.75	-44.43
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004771470	0	34	-1.0	-49.16	311.40	1.85	-47.31
CCOCCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004771471	0	38	-1.0	-49.42	313.45	2.21	-47.21
CCOCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004771472	0	34	-1.0	-51.01	299.82	1.39	-49.62
CCOCCS(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004771473	0	41	-1.0	-48.56	333.26	1.12	-47.44
CCOCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004771474	0	39	-1.0	-47.29	320.94	0.19	-47.10
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)OCC	REAL250004771475	0	37	-1.0	-50.01	312.16	0.44	-49.57
CCOCCS(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004771476	0	32	-1.0	-49.47	308.69	0.62	-48.85
CCOCCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004771477	0	31	-1.0	-50.00	299.28	0.52	-49.48
CCOCCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004771478	0	38	-1.0	-48.02	322.61	2.54	-45.48
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004771479	0	38	-1.0	-61.11	325.53	-0.15	-61.26
CCOCCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004771480	0	35	-1.0	-44.77	302.08	-0.77	-45.54
CCOCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004771481	0	38	-1.0	-47.77	316.36	2.59	-45.18
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004771482	0	38	-1.0	-48.40	317.49	2.16	-46.24
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004771483	0	41	-1.0	-49.99	324.85	2.25	-47.74
CCOCCS(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004771484	0	37	-1.0	-43.77	315.57	0.84	-42.93
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004771485	0	29	-1.0	-51.30	272.37	-1.50	-52.80
CCOCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004771486	0	34	-1.0	-59.16	304.84	0.00	-59.16
CCOCCS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004771487	0	38	-1.0	-44.63	316.08	-0.17	-44.80
CCOCCS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004771488	0	39	-1.0	-47.23	307.47	2.00	-45.23
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C	REAL250004771489	0	37	-1.0	-50.37	325.55	0.63	-49.74
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004771490	0	34	-1.0	-43.82	319.69	0.60	-43.22
CCOCCS(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004771491	0	45	-1.0	-43.00	336.32	2.16	-40.84
CCOCCS(=O)(=O)[N-]C(=O)C=CCOC	REAL250004771492	0	32	-1.0	-48.64	290.80	-1.25	-49.89
CCOCCS(=O)(=O)[N-]C(=O)C1(CC)CCNC1=O	REAL250004771493	0	38	-1.0	-47.40	314.84	-1.50	-48.90
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004771494	0	33	-1.0	-52.71	302.49	0.30	-52.41
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004771495	0	33	-1.0	-41.75	299.13	0.28	-41.47
CCOCCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004771496	0	29	-1.0	-43.13	285.04	-0.07	-43.20
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004771497	0	31	-1.0	-47.27	298.48	-0.67	-47.94
CCOCCCCCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771498	0	43	-1.0	-46.97	363.88	1.46	-45.51
CCOCCS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004771499	0	30	-1.0	-51.88	277.21	-0.70	-52.58
CCOCCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004771500	0	33	-1.0	-44.58	303.02	2.62	-41.96
CCOCCS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004771501	0	38	-1.0	-48.19	323.47	2.59	-45.60
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1	REAL250004771502	0	37	-1.0	-49.74	323.24	0.51	-49.23
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004771503	0	34	-1.0	-52.34	307.47	-0.37	-52.71
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004771504	0	39	-1.0	-52.12	319.44	1.06	-51.06
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004771505	0	29	-1.0	-50.00	275.16	-2.92	-52.92
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004771506	0	34	-1.0	-49.34	311.86	-1.05	-50.39
CCOCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004771507	0	33	-1.0	-48.69	301.28	-2.32	-51.01
CCOCCS(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004771508	0	38	-1.0	-60.90	323.24	0.94	-59.96
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1CC	REAL250004771509	0	43	-1.0	-49.11	340.18	2.64	-46.47
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004771510	0	33	-1.0	-49.39	303.72	0.55	-48.84
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004771511	0	31	-1.0	-50.07	285.81	0.10	-49.97
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004771512	0	34	-1.0	-51.14	306.57	1.57	-49.57
CCOCCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004771513	0	35	-1.0	-59.83	302.86	-1.42	-61.25
CCOCCS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004771514	0	34	-1.0	-47.53	299.79	-3.11	-50.64
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004771515	0	31	-1.0	-47.76	280.62	-0.58	-48.34
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004771516	0	33	-1.0	-56.31	302.61	-0.11	-56.42
CCOCCS(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004771517	0	40	-1.0	-49.45	335.45	-1.51	-50.96
CCCC(CC)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771518	0	39	-1.0	-46.06	321.46	1.86	-44.20
CCOCCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004771519	0	36	-1.0	-49.38	319.31	2.84	-46.54
CCOCCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004771520	0	38	-1.0	-46.12	312.05	2.14	-43.98
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C=C1	REAL250004771521	0	38	-1.0	-55.13	327.47	2.34	-52.79
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004771522	0	34	-1.0	-48.13	300.59	1.06	-47.07
CCOCCS(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004771523	0	41	-1.0	-45.41	335.65	1.96	-43.45
CCOCCS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004771524	0	35	-1.0	-45.28	305.01	-2.40	-47.68
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC	REAL250004771525	0	37	-1.0	-55.67	321.73	0.90	-54.77
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004771526	0	32	-1.0	-48.53	303.90	1.56	-46.97
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004771527	0	38	-1.0	-46.12	328.37	2.90	-43.22
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771528	0	37	-1.0	-43.29	305.71	1.29	-42.00
CCOCCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004771529	0	32	-1.0	-48.91	288.80	0.10	-48.81
CCOCCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004771530	0	35	-1.0	-49.98	300.66	0.18	-49.80
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004771531	0	39	-1.0	-45.96	328.77	0.94	-45.02
CCOCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004771532	0	41	-1.0	-50.76	340.61	1.20	-49.56
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004771533	0	38	-1.0	-47.55	319.78	-0.40	-47.95
C=C1CCC(C(=O)[N-]S(=O)(=O)CCOCC)CC1	REAL250004771534	0	38	-1.0	-46.14	318.39	2.08	-44.06
CCOCCS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004771535	0	41	-1.0	-46.13	324.46	2.48	-43.65
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004771536	0	35	-1.0	-47.02	311.81	1.30	-45.72
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004771537	0	33	-1.0	-42.31	299.28	0.27	-42.04
CCOCCS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004771538	0	38	-1.0	-47.42	312.20	0.80	-46.62
CCOCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004771539	0	38	-1.0	-47.84	314.06	2.34	-45.50
CCOCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004771540	0	35	-1.0	-47.43	298.54	2.04	-45.39
CCOCCS(=O)(=O)[N-]C(=O)C1(OC)CCSC1	REAL250004771541	0	36	-1.0	-42.41	312.35	-0.33	-42.74
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004771542	0	34	-1.0	-53.74	309.33	0.55	-53.19
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771543	0	39	-1.0	-46.52	320.25	0.30	-46.22
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004771544	0	38	-1.0	-57.64	323.60	-2.35	-59.99
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004771545	0	38	-1.0	-47.31	316.18	2.04	-45.27
C#CCSCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771546	0	30	-1.0	-47.81	294.16	0.95	-46.86
CCOCCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004771547	0	29	-1.0	-56.45	272.96	-1.21	-57.66
CCOCCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004771548	0	34	-1.0	-45.48	292.29	0.64	-44.84
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004771549	0	35	-1.0	-56.86	317.86	-2.43	-59.29
CCOCCS(=O)(=O)[N-]C(=O)C1C(C)C1OCC	REAL250004771550	0	38	-1.0	-44.60	325.86	0.44	-44.16
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004771551	0	35	-1.0	-47.50	313.13	0.14	-47.36
CCOCCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004771552	0	30	-1.0	-44.87	278.85	-0.51	-45.38
CCOCCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004771553	0	32	-1.0	-43.62	294.80	-0.75	-44.37
CCOCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004771554	0	35	-1.0	-49.38	299.83	1.68	-47.70
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004771555	0	35	-1.0	-56.85	318.34	2.04	-54.81
CCOCCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004771556	0	38	-1.0	-46.15	315.85	2.24	-43.91
CCOCCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004771557	0	37	-1.0	-52.91	316.57	1.74	-51.17
CCOCCS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004771558	0	41	-1.0	-46.53	329.07	2.89	-43.64
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004771559	0	35	-1.0	-46.23	318.33	2.50	-43.73
CCOCCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004771560	0	35	-1.0	-47.45	299.26	1.41	-46.04
CCCCC1(C(=O)[N-]S(=O)(=O)CCOCC)CC1	REAL250004771561	0	40	-1.0	-49.15	339.75	2.62	-46.53
CCOCCS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004771562	0	33	-1.0	-53.28	300.03	0.27	-53.01
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004771563	0	45	-1.0	-42.34	334.78	2.76	-39.58
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004771564	0	33	-1.0	-47.11	300.80	0.27	-46.84
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771565	0	37	-1.0	-44.26	315.40	1.66	-42.60
CCOCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004771566	0	34	-1.0	-56.05	309.38	2.84	-53.21
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(=O)OCC	REAL250004771567	0	37	-1.0	-45.97	331.89	1.50	-44.47
CCOCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004771568	0	33	-1.0	-51.31	305.82	-0.02	-51.33
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004771569	0	36	-1.0	-58.53	316.42	2.20	-56.33
CCOCCS(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004771570	0	36	-1.0	-47.93	322.18	1.00	-46.93
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004771571	0	43	0.0	-37.93	332.59	1.72	-36.21
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004771571	1	43	0.0	-37.89	331.84	1.76	-36.13
CCOCCS(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004771571	1	42	-1.0	-48.95	337.39	-0.15	-49.10
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1CC	REAL250004771572	0	38	-1.0	-44.12	321.06	-0.03	-44.15
CCOCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004771573	0	40	-1.0	-47.96	337.90	3.14	-44.82
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004771574	0	33	-1.0	-46.98	304.65	-2.14	-49.12
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004771575	0	33	-1.0	-49.62	304.49	-3.91	-53.53
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004771576	0	33	-1.0	-42.44	303.66	-2.25	-44.69
CCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004771577	0	36	-1.0	-42.17	307.03	1.07	-41.10
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004771578	0	35	-1.0	-46.59	303.41	-0.92	-47.51
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004771579	0	28	-1.0	-44.02	270.35	-0.49	-44.51
CCOCCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004771580	0	37	-1.0	-49.08	311.25	1.71	-47.37
CCOCCS(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004771581	0	43	-1.0	-49.04	338.05	2.19	-46.85
CCOCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004771582	0	36	-1.0	-52.48	314.82	0.86	-51.62
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004771583	0	35	-1.0	-46.65	299.02	1.39	-45.26
CCOCCS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004771584	0	38	-1.0	-47.98	311.49	-0.64	-48.62
CCOCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004771585	0	33	-1.0	-55.42	302.56	-0.10	-55.52
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004771586	0	36	-1.0	-54.10	316.06	0.80	-53.30
CCOCCS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004771587	0	41	-1.0	-45.01	326.77	0.36	-44.65
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCOCC)C=N1	REAL250004771588	0	35	-1.0	-48.81	320.22	0.62	-48.19
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004771589	0	43	-1.0	-47.90	340.22	2.55	-45.35
CCOCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)COC1	REAL250004771590	0	41	-1.0	-47.91	332.39	0.20	-47.71
CCOCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004771591	0	33	-1.0	-58.33	299.90	-1.37	-59.70
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004771592	0	36	-1.0	-44.23	322.20	1.05	-43.18
CCOCCS(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004771593	0	43	-1.0	-47.54	346.79	2.73	-44.81
CCOCCS(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004771594	0	45	-1.0	-46.20	352.44	3.28	-42.92
CCOCCS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004771595	0	32	-1.0	-38.27	290.15	-1.28	-39.55
CCOCCS(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004771596	0	34	-1.0	-46.74	303.47	-2.59	-49.33
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCOCC)CCC1	REAL250004771597	0	38	-1.0	-44.05	322.00	2.06	-41.99
CCOCCS(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004771598	0	41	-1.0	-49.56	337.46	1.77	-47.79
CCOCCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004771599	0	37	-1.0	-43.99	326.80	2.12	-41.87
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004771600	0	33	-1.0	-51.14	304.11	0.18	-50.96
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004771601	0	36	-1.0	-47.26	305.74	-0.07	-47.33
CCOCCS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004771602	0	40	-1.0	-45.59	336.99	2.58	-43.01
CCOCCS(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004771603	0	41	-1.0	-46.87	331.82	0.38	-46.49
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004771604	0	41	-1.0	-48.73	335.25	2.96	-45.77
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004771605	0	38	-1.0	-51.75	319.14	0.26	-51.49
CCOCCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004771606	0	38	-1.0	-46.99	308.42	2.07	-44.92
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004771607	0	37	-1.0	-51.76	325.41	1.04	-50.72
CCOCCS(=O)(=O)[N-]C(=O)C1=CSC(CC)=N1	REAL250004771608	0	33	-1.0	-52.57	310.63	-0.21	-52.78
CCOCCS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004771609	0	41	-1.0	-46.50	329.44	2.90	-43.60
CCOCCS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004771610	0	41	-1.0	-45.31	329.81	2.74	-42.57
CCOCCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004771611	0	36	-1.0	-48.16	304.37	0.02	-48.14
CCOCCS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004771612	0	41	-1.0	-49.64	333.14	2.65	-46.99
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004771613	0	34	-1.0	-48.44	308.68	0.83	-47.61
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004771614	0	35	-1.0	-50.72	317.32	1.82	-48.90
CCOCCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004771615	0	37	-1.0	-45.58	313.32	1.79	-43.79
CCOCCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004771616	0	31	-1.0	-50.40	275.03	0.47	-49.93
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004771617	0	39	-1.0	-49.86	319.23	2.72	-47.14
CCOCCS(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004771618	0	41	-1.0	-47.74	331.87	2.71	-45.03
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771619	0	40	-1.0	-49.28	337.25	3.59	-45.69
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004771620	0	34	-1.0	-67.42	306.35	1.01	-66.41
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004771621	0	35	-1.0	-48.88	313.80	2.59	-46.29
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004771622	0	41	-1.0	-47.14	324.40	2.64	-44.50
CCOCCS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004771623	0	33	-1.0	-45.71	300.00	0.05	-45.66
CCOCCS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004771624	0	35	-1.0	-49.47	304.51	0.59	-48.88
CCOCCS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004771625	0	41	-1.0	-46.37	331.45	2.93	-43.44
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004771626	0	30	-1.0	-44.55	289.23	-0.36	-44.91
CCOCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004771627	0	34	-1.0	-64.13	308.02	2.61	-61.52
CCOCCOCCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771628	0	41	-1.0	-45.71	354.86	-0.64	-46.35
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004771629	0	31	-1.0	-47.66	282.34	0.69	-46.97
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004771630	0	39	-1.0	-51.27	332.43	0.85	-50.42
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004771631	0	33	-1.0	-41.40	289.28	0.39	-41.01
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004771632	0	38	-1.0	-51.42	319.40	-2.03	-53.45
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004771633	0	34	-1.0	-45.83	315.74	1.86	-43.97
CCOCCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004771634	0	33	-1.0	-49.25	289.93	0.24	-49.01
CCOCCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004771635	0	34	-1.0	-48.23	298.29	1.25	-46.98
CCOCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004771636	0	35	-1.0	-42.34	316.13	1.93	-40.41
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004771637	0	38	-1.0	-51.13	325.28	3.50	-47.63
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004771638	0	31	-1.0	-47.67	301.43	-0.05	-47.72
CCOCCS(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004771639	0	32	-1.0	-55.56	302.56	0.73	-54.83
CCOCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004771640	0	35	-1.0	-46.13	312.60	1.94	-44.19
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771641	0	37	-1.0	-45.43	321.28	1.87	-43.56
CCOCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004771642	0	37	-1.0	-47.01	321.89	-0.62	-47.63
CCOCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004771643	0	32	-1.0	-47.45	294.46	0.27	-47.18
CCOCCS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004771644	0	31	-1.0	-48.26	298.01	-0.23	-48.49
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004771645	0	41	-1.0	-44.12	332.16	0.50	-43.62
CCOCCS(=O)(=O)[N-]C(=O)C(CC)C(C)C	REAL250004771646	0	39	-1.0	-44.55	314.28	2.23	-42.32
CCOCCS(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004771647	0	33	-1.0	-49.80	300.32	-1.14	-50.94
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771648	0	38	-1.0	-49.80	329.19	3.39	-46.41
CCOCCS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004771649	0	32	-1.0	-48.31	305.35	-0.03	-48.34
CCOCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004771650	0	37	-1.0	-47.26	311.54	1.59	-45.67
CCOCCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004771651	0	33	-1.0	-44.43	300.25	0.28	-44.15
CCOCCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004771652	0	36	-1.0	-48.28	307.69	0.01	-48.27
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004771653	0	37	-1.0	-47.32	326.83	1.69	-45.63
CCOCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC(C)=C1	REAL250004771654	0	37	-1.0	-49.85	325.63	1.77	-48.08
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(CC)=C1	REAL250004771655	0	37	-1.0	-49.10	325.63	1.77	-47.33
CCOCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004771656	0	35	-1.0	-42.84	304.75	-0.83	-43.67
CCOCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)CC	REAL250004771657	0	45	-1.0	-45.45	356.31	2.84	-42.61
CCOCCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CO1	REAL250004771658	0	33	-1.0	-47.47	298.09	-2.59	-50.06
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004771659	0	30	-1.0	-51.72	284.25	-0.93	-52.65
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004771660	0	40	-1.0	-47.94	326.26	1.81	-46.13
CCOCCS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004771661	0	37	-1.0	-47.78	318.69	1.52	-46.26
CCOCCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004771662	0	31	-1.0	-46.99	277.23	0.49	-46.50
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004771663	0	36	-1.0	-47.36	319.87	0.95	-46.41
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004771664	0	37	-1.0	-47.35	305.79	1.25	-46.10
CCOCCS(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004771665	0	39	-1.0	-51.19	332.06	-1.39	-52.58
CCOCCS(=O)(=O)[N-]C(=O)C1=CNC=C1CC	REAL250004771666	0	35	-1.0	-55.32	308.61	0.72	-54.60
C#CC1(C(=O)[N-]S(=O)(=O)CCOCC)CCCC1	REAL250004771667	0	36	-1.0	-48.37	312.05	1.90	-46.47
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004771668	0	35	-1.0	-58.68	305.70	1.04	-57.64
CCOCCS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004771669	0	34	-1.0	-41.46	304.18	-0.12	-41.58
CCOCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004771670	0	41	-1.0	-49.09	326.47	2.44	-46.65
CCOCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004771671	0	33	-1.0	-46.28	303.52	1.90	-44.38
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004771672	0	39	-1.0	-47.39	313.92	0.11	-47.28
CCOCCS(=O)(=O)[N-]C(=O)C(CC)CCOC	REAL250004771673	0	40	-1.0	-46.41	333.63	0.14	-46.27
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004771674	0	34	-1.0	-46.89	304.13	-0.40	-47.29
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004771675	0	34	-1.0	-43.44	308.83	0.64	-42.80
CCOCCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=N1	REAL250004771676	0	33	-1.0	-52.17	305.72	-0.17	-52.34
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004771677	0	33	-1.0	-47.36	288.52	-0.27	-47.63
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CCOCC)=N1	REAL250004771678	0	37	-1.0	-56.41	328.15	0.77	-55.64
CCOCCS(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004771679	0	33	-1.0	-40.50	298.50	0.76	-39.74
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004771680	0	35	-1.0	-51.17	306.52	2.31	-48.86
CCOCCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004771681	0	37	-1.0	-50.23	318.05	1.62	-48.61
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004771682	0	35	-1.0	-41.47	308.84	1.82	-39.65
CCOCCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004771683	0	31	-1.0	-46.34	281.54	-4.07	-50.41
CCOCCS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004771684	0	37	-1.0	-45.86	311.09	-4.98	-50.84
CCOCCS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004771685	0	35	-1.0	-46.62	306.66	-2.40	-49.02
CCOCCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004771686	0	36	-1.0	-44.48	321.49	2.05	-42.43
CCOCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004771687	0	39	-1.0	-46.76	325.81	0.21	-46.55
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004771688	0	37	-1.0	-54.86	322.86	1.47	-53.39
CCOCCS(=O)(=O)[N-]C(=O)C1CC(CC)(CC)C1	REAL250004771689	0	43	-1.0	-47.29	344.08	2.63	-44.66
CCOCCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004771690	0	29	-1.0	-47.09	274.18	-1.74	-48.83
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004771691	0	41	-1.0	-47.96	332.06	2.67	-45.29
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004771692	0	37	-1.0	-53.96	327.13	1.62	-52.34
CCOCCS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004771693	0	37	-1.0	-45.47	317.56	1.87	-43.60
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004771694	0	34	-1.0	-52.91	304.13	0.11	-52.80
CCOCCS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004771695	0	36	-1.0	-47.45	322.38	0.84	-46.61
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004771696	0	34	-1.0	-54.26	313.24	0.16	-54.10
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004771697	0	36	-1.0	-42.79	308.97	0.57	-42.22
CCOCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)S1	REAL250004771698	0	33	-1.0	-46.43	310.58	0.05	-46.38
CCCC(CC)CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771699	0	42	-1.0	-45.98	339.85	2.46	-43.52
CCOCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004771700	0	32	-1.0	-46.37	299.84	1.50	-44.87
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771701	0	36	-1.0	-41.89	328.12	-2.30	-44.19
CCOCCS(=O)(=O)[N-]C(=O)C1=C(COC)C=CO1	REAL250004771702	0	35	-1.0	-48.69	316.16	-0.79	-49.48
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004771703	0	34	-1.0	-47.90	306.03	-1.03	-48.93
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004771704	0	33	-1.0	-46.38	295.56	-3.56	-49.94
CCOCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004771705	0	37	-1.0	-48.18	326.58	0.16	-48.02
CCOCCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004771706	0	39	-1.0	-47.66	331.40	-0.40	-48.06
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004771707	0	31	-1.0	-48.71	291.82	-0.90	-49.61
CCOCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004771708	0	34	-1.0	-44.69	300.92	1.12	-43.57
CCOCCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004771709	0	34	-1.0	-44.63	303.74	1.47	-43.16
CCOCCS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004771710	0	29	-1.0	-49.43	289.76	-0.71	-50.14
CCOCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004771711	0	30	-1.0	-45.17	276.25	-4.29	-49.46
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004771712	0	30	-1.0	-45.23	276.29	-4.30	-49.53
CCOCCS(=O)(=O)[N-]C(=O)CC(CC)C1CC1	REAL250004771713	0	40	-1.0	-45.05	329.55	2.46	-42.59
CCOCCS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004771714	0	35	-1.0	-49.00	305.22	2.01	-46.99
CCOCCS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004771715	0	36	-1.0	-47.64	316.62	-2.56	-50.20
CCOCCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004771716	0	35	-1.0	-43.68	309.75	-0.08	-43.76
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004771717	0	35	-1.0	-47.82	314.29	-1.75	-49.57
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004771718	0	33	-1.0	-47.86	306.16	0.90	-46.96
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004771719	0	33	-1.0	-44.38	301.90	-2.73	-47.11
CCOCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004771720	0	40	-1.0	-44.96	333.81	2.45	-42.51
CCOCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004771721	0	39	-1.0	-50.14	326.50	0.42	-49.72
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004771722	0	38	-1.0	-48.58	323.56	3.39	-45.19
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004771723	0	34	-1.0	-52.89	294.06	0.97	-51.92
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004771724	0	40	-1.0	-48.20	326.83	2.12	-46.08
CCOCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1C	REAL250004771725	0	37	-1.0	-52.09	329.25	1.61	-50.48
CCOCCS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004771726	0	41	-1.0	-50.16	327.42	2.56	-47.60
CCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)CCOC	REAL250004771727	0	43	-1.0	-43.48	344.95	0.45	-43.03
CCOCCS(=O)(=O)[N-]C(=O)C(C)SCC	REAL250004771728	0	34	-1.0	-47.82	306.84	0.99	-46.83
CCOCCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004771729	0	36	-1.0	-49.59	308.86	-1.01	-50.60
CCOCCS(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004771730	0	40	-1.0	-47.30	328.08	2.12	-45.18
CCOCCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004771731	0	33	-1.0	-43.28	293.03	0.65	-42.63
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004771732	0	36	-1.0	-45.89	314.47	0.94	-44.95
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004771733	0	37	-1.0	-49.33	322.02	1.58	-47.75
CCOCCS(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004771734	0	41	-1.0	-50.83	335.53	1.00	-49.83
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004771735	0	35	-1.0	-48.72	315.85	-0.04	-48.76
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004771736	0	30	-1.0	-43.03	284.64	-0.13	-43.16
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004771737	0	33	-1.0	-49.16	306.03	-0.76	-49.92
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004771738	0	30	-1.0	-38.59	289.18	-0.30	-38.89
CCOCCS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004771739	0	34	-1.0	-48.59	311.27	-0.36	-48.95
CCOCCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@H]1C(=O)OC	REAL250004771740	0	37	-1.0	-56.19	329.90	1.03	-55.16
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004771741	0	38	-1.0	-48.50	323.43	3.41	-45.09
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004771742	0	32	-1.0	-63.72	306.08	-0.25	-63.97
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004771743	0	36	-1.0	-53.16	317.32	1.35	-51.81
CCOCCS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004771744	0	39	-1.0	-45.28	320.87	0.29	-44.99
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004771745	0	33	-1.0	-59.63	301.66	0.64	-58.99
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004771746	0	32	-1.0	-46.24	301.62	0.25	-45.99
CCOCCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004771747	0	36	-1.0	-44.64	310.53	1.19	-43.45
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771748	0	31	-1.0	-43.58	295.19	0.96	-42.62
CCOCCS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004771749	0	40	-1.0	-46.54	330.50	2.45	-44.09
CCOCCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004771750	0	40	-1.0	-45.45	335.09	2.73	-42.72
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004771751	0	40	0.0	-40.09	318.77	1.60	-38.49
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004771751	1	40	0.0	-51.54	324.99	1.42	-50.12
CCOCCS(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004771752	0	37	-1.0	-42.28	322.57	2.16	-40.12
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004771753	0	33	-1.0	-48.48	303.81	-1.23	-49.71
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771754	0	40	-1.0	-43.63	326.21	1.99	-41.64
CCOCCS(=O)(=O)[N-]C(=O)CC(CC)OC	REAL250004771755	0	37	-1.0	-46.69	312.56	0.28	-46.41
CCOCCS(=O)(=O)[N-]C(=O)CC(CC)C1CCC1	REAL250004771756	0	43	-1.0	-46.04	343.69	2.93	-43.11
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004771757	0	37	-1.0	-48.17	326.52	1.34	-46.83
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004771758	0	37	-1.0	-46.98	326.66	1.38	-45.60
CCOCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004771759	0	41	-1.0	-47.67	323.56	2.44	-45.23
CCOCCS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004771760	0	36	-1.0	-40.87	309.41	0.52	-40.35
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004771761	0	37	-1.0	-47.69	316.22	1.88	-45.81
CCCC1=C(C(=O)[N-]S(=O)(=O)CCOCC)OC=N1	REAL250004771762	0	36	-1.0	-47.80	319.58	-1.81	-49.61
CCOCCS(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004771763	0	36	-1.0	-53.21	314.98	0.83	-52.38
CCOCCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004771764	0	34	-1.0	-56.75	305.27	-0.30	-57.05
CCOCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004771765	0	36	-1.0	-45.44	309.81	-0.46	-45.90
CCOCCS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004771766	0	39	-1.0	-50.47	316.07	0.23	-50.24
CCOCCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004771767	0	33	-1.0	-49.45	287.99	-0.95	-50.40
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004771768	0	35	-1.0	-46.26	297.85	1.53	-44.73
CCOCCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004771769	0	33	-1.0	-46.12	294.51	0.24	-45.88
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004771770	0	33	-1.0	-57.01	301.57	0.15	-56.86
C#CCC1(C(=O)[N-]S(=O)(=O)CCOCC)CCCC1	REAL250004771771	0	39	-1.0	-49.17	329.29	3.12	-46.05
CCOCCS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004771772	0	34	-1.0	-43.40	307.55	2.17	-41.23
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004771773	0	37	-1.0	-51.66	328.81	1.62	-50.04
CCOCCS(=O)(=O)[N-]C(=O)C1=CSC=C1CC	REAL250004771774	0	34	-1.0	-48.81	310.00	1.73	-47.08
CCOCCS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004771775	0	40	-1.0	-47.08	332.35	2.35	-44.73
CCOCCS(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004771776	0	33	-1.0	-42.47	302.00	-2.45	-44.92
CCOCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004771777	0	33	-1.0	-59.73	303.43	-0.29	-60.02
CCOCCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004771778	0	32	-1.0	-44.79	293.50	0.09	-44.70
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004771779	0	34	-1.0	-39.43	301.32	0.50	-38.93
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004771780	0	35	-1.0	-48.88	313.80	2.59	-46.29
CCOCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004771781	0	37	-1.0	-45.90	322.87	1.38	-44.52
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004771782	0	34	-1.0	-41.23	313.67	0.61	-40.62
CCOCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004771783	0	36	-1.0	-49.70	320.77	3.16	-46.54
CCOCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004771784	0	36	-1.0	-49.36	309.77	-0.42	-49.78
CCOCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004771785	0	39	-1.0	-48.33	326.74	1.15	-47.18
CCOCCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004771786	0	34	-1.0	-46.89	296.85	1.03	-45.86
CCOCCS(=O)(=O)[N-]C(=O)CSCC	REAL250004771787	0	31	-1.0	-46.69	288.39	0.42	-46.27
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004771788	0	33	-1.0	-62.10	299.65	0.33	-61.77
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771789	0	43	-1.0	-45.90	352.12	3.30	-42.60
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004771790	0	35	-1.0	-50.40	301.25	0.35	-50.05
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004771791	0	33	-1.0	-53.05	301.60	2.66	-50.39
CCOCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004771792	0	39	-1.0	-45.01	325.82	0.56	-44.45
CCOCCS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004771793	0	37	-1.0	-45.79	310.92	-0.03	-45.82
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOCC)=C1	REAL250004771794	0	33	-1.0	-51.87	308.75	2.69	-49.18
CCOCCS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004771795	0	39	-1.0	-46.25	315.16	0.04	-46.21
CCOCCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004771796	0	36	-1.0	-50.12	304.22	-0.38	-50.50
CCOCCS(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004771797	0	39	-1.0	-46.37	325.55	0.13	-46.24
CCOCCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004771798	0	35	-1.0	-46.69	309.31	1.84	-44.85
CCOCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004771799	0	35	-1.0	-43.49	309.74	1.25	-42.24
CCOCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004771801	0	40	-1.0	-47.69	342.21	3.27	-44.42
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004771802	0	38	-1.0	-46.13	315.70	2.25	-43.88
CCOCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004771803	0	37	-1.0	-44.42	320.13	1.82	-42.60
CCOCCS(=O)(=O)[N-]C(=O)C=CCOCCOC	REAL250004771804	0	39	-1.0	-51.39	346.28	-1.02	-52.41
CCOCCS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004771805	0	38	-1.0	-46.41	318.72	2.16	-44.25
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C	REAL250004771806	0	42	-1.0	-45.66	332.22	2.08	-43.58
CCOCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004771807	0	34	-1.0	-46.28	313.26	1.77	-44.51
CCOCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004771808	0	35	-1.0	-46.95	297.46	1.78	-45.17
CCOCCS(=O)(=O)[N-]C(=O)C(CC)N1C=NC=N1	REAL250004771809	0	36	-1.0	-41.39	315.78	1.88	-39.51
C#CCC1(C(=O)[N-]S(=O)(=O)CCOCC)CCOC1	REAL250004771810	0	37	-1.0	-45.33	318.88	0.48	-44.85
CCOCCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004771811	0	36	-1.0	-49.46	314.02	-0.03	-49.49
CCC=CC=CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771812	0	35	-1.0	-47.93	313.71	1.91	-46.02
CCOCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004771813	0	34	-1.0	-48.56	308.64	1.28	-47.28
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1CC	REAL250004771814	0	38	-1.0	-46.82	326.20	0.03	-46.79
CCOCCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004771815	0	35	-1.0	-46.24	299.90	1.61	-44.63
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004771816	0	37	-1.0	-48.52	319.33	1.54	-46.98
CCOCCS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004771817	0	37	-1.0	-48.21	314.01	0.86	-47.35
CCOCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004771818	0	36	-1.0	-46.32	314.95	1.57	-44.75
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=N1	REAL250004771819	0	36	-1.0	-51.73	319.26	-0.95	-52.68
CCOCCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004771820	0	31	-1.0	-47.15	282.73	-1.37	-48.52
CCOCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004771821	0	32	-1.0	-47.81	294.75	-1.49	-49.30
CCOCCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004771822	0	37	-1.0	-45.61	325.60	2.06	-43.55
CCOCCS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004771823	0	33	-1.0	-47.06	298.25	-1.60	-48.66
CCOCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004771824	0	32	-1.0	-50.23	289.42	1.18	-49.05
CCOCCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004771825	0	29	-1.0	-49.23	279.39	-1.14	-50.37
CCOCCS(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004771826	0	41	-1.0	-44.68	324.69	0.17	-44.51
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004771827	0	33	-1.0	-46.33	298.85	2.79	-43.54
CCOCCS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004771828	0	32	-1.0	-48.26	296.17	-1.87	-50.13
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004771829	0	34	-1.0	-52.03	308.68	1.85	-50.18
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C(C)=C1	REAL250004771830	0	37	-1.0	-57.44	326.49	0.51	-56.93
CCOCCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004771831	0	38	-1.0	-46.54	315.75	2.39	-44.15
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCOCC	REAL250004771832	0	38	-1.0	-51.18	328.00	3.08	-48.10
CCOCCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004771833	0	33	-1.0	-47.76	288.55	-0.71	-48.47
CCOCCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004771834	0	33	-1.0	-46.99	303.33	-0.01	-47.00
CCOCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004771835	0	41	-1.0	-46.58	340.54	3.02	-43.56
CCOCCS(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004771836	0	35	-1.0	-50.03	317.58	-0.35	-50.38
C=CC1(C(=O)[N-]S(=O)(=O)CCOCC)CCC1	REAL250004771837	0	35	-1.0	-48.41	298.92	1.68	-46.73
CCOCCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004771838	0	36	-1.0	-46.05	303.91	-0.49	-46.54
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004771839	0	43	-1.0	-47.83	341.45	2.62	-45.21
CCOCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004771840	0	35	-1.0	-48.80	302.49	1.70	-47.10
CCOCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004771841	0	34	-1.0	-46.85	308.84	0.86	-45.99
CCOCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004771842	0	37	-1.0	-49.89	320.84	1.38	-48.51
CCOCCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004771843	0	29	-1.0	-46.85	272.47	-0.58	-47.43
CCOCCS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004771844	0	38	-1.0	-43.97	316.45	-0.29	-44.26
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004771845	0	35	-1.0	-47.23	296.88	1.63	-45.60
CCOCCS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004771846	0	37	-1.0	-42.48	311.26	-2.27	-44.75
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004771847	0	33	-1.0	-53.51	298.83	0.27	-53.24
CCOCCS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004771848	0	38	-1.0	-50.53	320.50	0.64	-49.89
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004771849	0	34	-1.0	-57.24	304.68	-0.36	-57.60
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CCOCC)C2	REAL250004771850	0	39	-1.0	-46.38	333.01	2.77	-43.61
CCOCCS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004771851	0	35	-1.0	-50.80	302.69	1.57	-49.23
CCOCCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004771852	0	41	-1.0	-47.06	327.42	2.60	-44.46
CCCOCCCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004771853	0	40	-1.0	-46.78	342.38	0.70	-46.08
CCOCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004771854	0	32	-1.0	-45.71	298.26	0.87	-44.84
CCOCCS(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004771855	0	45	-1.0	-45.68	349.03	2.55	-43.13
CCOCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004771856	0	36	-1.0	-52.60	316.22	0.08	-52.52
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004771857	0	41	-1.0	-45.19	331.79	0.41	-44.78
CCOCCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004771858	0	35	-1.0	-47.70	310.63	1.79	-45.91
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004771859	0	35	-1.0	-52.42	311.59	1.51	-50.91
CCOCCS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004771860	0	38	-1.0	-46.59	311.10	0.67	-45.92
CCOCCS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004771861	0	35	-1.0	-55.83	305.42	1.18	-54.65
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004771862	0	33	-1.0	-48.90	301.46	0.23	-48.67
CCOCCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004771863	0	38	-1.0	-46.31	324.13	2.55	-43.76
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004771864	0	37	-1.0	-47.78	326.80	0.19	-47.59
CCOCCS(=O)(=O)[N-]C(=O)C(C)CC(C)CC	REAL250004771865	0	42	-1.0	-46.27	339.42	2.32	-43.95
CCOCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004771866	0	38	-1.0	-46.14	319.05	1.95	-44.19
CCOCCS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004771867	0	41	-1.0	-48.33	342.28	2.91	-45.42
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004771868	0	41	-1.0	-48.96	331.49	2.61	-46.35
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004771869	0	28	-1.0	-45.02	267.38	0.04	-44.98
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004771870	0	28	-1.0	-45.02	267.37	0.04	-44.98
CCOCCS(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004771871	0	39	-1.0	-47.72	326.55	0.25	-47.47
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004771872	0	34	-1.0	-53.67	305.88	2.09	-51.58
CCOCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004771873	0	35	-1.0	-49.39	303.80	1.74	-47.65
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004771874	0	34	-1.0	-42.62	316.67	0.58	-42.04
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004771875	0	31	-1.0	-52.54	282.20	0.25	-52.29
CCOCCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004771876	0	34	-1.0	-45.03	296.30	1.16	-43.87
CCOCCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004771877	0	35	-1.0	-42.70	300.81	-0.86	-43.56
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(C)(CC)O1	REAL250004771878	0	41	-1.0	-51.16	338.47	1.66	-49.50
CCOCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004771879	0	39	-1.0	-50.74	326.62	1.33	-49.41
CCOCCS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004771880	0	38	-1.0	-48.52	326.04	2.33	-46.19
CCOCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004771881	0	33	-1.0	-44.21	302.91	0.07	-44.14
CCOCCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004771882	0	33	-1.0	-45.27	288.07	-1.10	-46.37
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004771883	0	33	-1.0	-50.17	302.14	-2.22	-52.39
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004771884	0	34	-1.0	-45.75	307.85	1.43	-44.32
CCOCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004771885	0	38	-1.0	-43.39	321.21	-1.87	-45.26
CCOCCS(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004771886	0	40	-1.0	-47.25	330.11	2.15	-45.10
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004771887	0	35	-1.0	-48.52	296.38	-0.98	-49.50
CCOCCS(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004771888	0	41	-1.0	-46.31	339.63	0.63	-45.68
CCOCCS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004771889	0	39	-1.0	-45.90	320.32	1.21	-44.69
CCOCCS(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004771890	0	36	-1.0	-42.91	321.71	-0.58	-43.49
CCOCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004771891	0	39	-1.0	-51.75	328.09	1.53	-50.22
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004771892	0	43	-1.0	-46.36	336.53	2.69	-43.67
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004771893	0	35	-1.0	-52.62	309.02	2.85	-49.77
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004771894	0	31	-1.0	-45.12	281.39	0.80	-44.32
CCOCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004771895	0	33	-1.0	-56.51	303.89	2.50	-54.01
CCOCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004771896	0	31	-1.0	-43.23	299.46	-1.12	-44.35
CCOCCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004771897	0	31	-1.0	-39.33	292.74	-0.37	-39.70
CCOCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004771898	0	39	-1.0	-46.50	322.41	0.23	-46.27
CCOCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004771899	0	37	-1.0	-47.16	319.87	1.17	-45.99
CCOCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004771900	0	36	-1.0	-48.98	310.44	0.81	-48.17
CCOCCS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004771901	0	41	-1.0	-48.18	338.87	3.04	-45.14
CCOCCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004771902	0	38	-1.0	-47.84	314.09	1.95	-45.89
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004771903	0	36	-1.0	-50.95	314.97	0.76	-50.19
CCOCCS(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004771904	0	38	-1.0	-44.18	326.33	2.07	-42.11
CCOCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004771905	0	38	-1.0	-48.22	314.62	2.41	-45.81
CCOCCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004771906	0	37	-1.0	-47.01	320.20	2.13	-44.88
CCOCCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004771907	0	36	-1.0	-45.27	309.36	1.19	-44.08
CCOCCS(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004771908	0	41	-1.0	-47.52	347.05	0.90	-46.62
CCOCCS(=O)(=O)[N-]C(=O)C1=NOC(CC)=C1C	REAL250004771909	0	36	-1.0	-51.23	318.99	0.86	-50.37
CCOCCS(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004771910	0	38	-1.0	-45.63	325.81	2.28	-43.35
CCOCCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004771911	0	33	-1.0	-45.69	302.10	-0.79	-46.48
CCOCCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004771912	0	30	-1.0	-50.85	278.83	0.96	-49.89
CCOCCS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004771913	0	38	-1.0	-42.78	320.97	-2.16	-44.94
CCOCCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=C1	REAL250004771914	0	34	-1.0	-48.57	311.06	1.85	-46.72
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004771915	0	40	0.0	-54.10	329.18	1.55	-52.55
CCOCCS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004771916	0	38	-1.0	-44.12	318.83	-0.06	-44.18
CCOCCS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004771917	0	36	-1.0	-45.94	307.51	0.89	-45.05
CCOCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004771918	0	36	-1.0	-42.85	316.97	1.79	-41.06
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004771919	0	29	-1.0	-44.98	268.81	-4.18	-49.16
CCOCCS(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004771920	0	38	-1.0	-41.74	320.44	-1.80	-43.54
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004771921	0	36	-1.0	-47.01	311.30	-1.97	-48.98
CCOCCS(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004771922	0	41	-1.0	-44.61	334.75	0.50	-44.11
CCOCCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004771923	0	28	-1.0	-45.15	281.29	0.02	-45.13
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004771924	0	31	-1.0	-43.12	295.97	1.18	-41.94
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004771925	0	37	-1.0	-48.78	314.10	1.93	-46.85
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004771926	0	37	-1.0	-53.27	326.79	1.70	-51.57
CCOCCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004771927	0	36	-1.0	-48.82	301.43	2.04	-46.78
CCOCCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004771928	0	35	-1.0	-47.78	305.86	1.82	-45.96
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004771929	0	35	-1.0	-57.22	309.84	1.50	-55.72
CCOCCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004771930	0	40	0.0	-62.68	346.34	1.75	-60.93
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004771931	0	43	0.0	-48.89	342.63	2.07	-46.82
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004771931	1	43	0.0	-48.89	342.63	2.07	-46.82
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004771932	0	38	-1.0	-48.56	331.78	3.45	-45.11
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004771933	0	30	-1.0	-47.36	280.62	-3.15	-50.51
CCCCCCOCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004771934	0	45	-1.0	-50.37	369.47	4.51	-45.86
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004771935	0	30	-1.0	-47.10	286.00	2.06	-45.04
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004771936	0	37	-1.0	-54.37	322.54	2.48	-51.89
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004771937	0	36	-1.0	-47.06	320.29	3.87	-43.19
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004771938	0	37	-1.0	-49.09	302.12	1.28	-47.81
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004771939	0	33	-1.0	-46.24	299.22	3.67	-42.57
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004771940	0	36	-1.0	-52.95	317.81	3.82	-49.13
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004771941	0	37	-1.0	-52.37	323.39	3.65	-48.72
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004771942	0	34	-1.0	-51.36	307.37	3.94	-47.42
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004771943	0	42	-1.0	-48.61	328.75	4.38	-44.23
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)CCC(C)C)C=C1	REAL250004771944	0	40	-1.0	-51.68	339.23	4.60	-47.08
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004771945	0	33	-1.0	-45.11	299.35	3.68	-41.43
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004771946	0	40	-1.0	-53.20	337.22	3.49	-49.71
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C(C)S1	REAL250004771947	0	36	-1.0	-51.50	316.50	3.93	-47.57
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=C1F	REAL250004771948	0	36	-1.0	-49.69	313.22	4.26	-45.43
COC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=CC=C1C	REAL250004771949	0	40	-1.0	-53.02	336.06	3.58	-49.44
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=N1	REAL250004771950	0	36	-1.0	-47.45	313.63	0.28	-47.17
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004771951	0	40	-1.0	-50.86	314.92	3.98	-46.88
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004771952	0	33	-1.0	-52.73	299.06	4.02	-48.71
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004771953	0	33	-1.0	-47.44	292.93	3.62	-43.82
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004771954	0	33	-1.0	-47.79	303.25	4.07	-43.72
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004771955	0	32	-1.0	-49.88	281.50	1.78	-48.10
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004771956	0	33	-1.0	-47.73	299.13	3.25	-44.48
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)SC=C1	REAL250004771957	0	33	-1.0	-50.77	294.62	3.11	-47.66
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)S1	REAL250004771958	0	33	-1.0	-52.13	299.52	3.27	-48.86
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004771959	0	33	-1.0	-50.95	303.26	4.06	-46.89
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004771960	0	34	-1.0	-52.09	301.48	2.83	-49.26
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=C1	REAL250004771961	0	37	-1.0	-51.56	315.94	2.86	-48.70
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004771962	0	33	-1.0	-57.40	291.08	3.61	-53.79
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004771963	0	33	-1.0	-53.19	286.53	3.55	-49.64
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004771964	0	39	-1.0	-48.33	330.30	4.94	-43.39
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004771965	0	39	-1.0	-49.41	311.07	3.71	-45.70
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004771966	0	42	-1.0	-52.57	346.68	5.47	-47.10
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004771967	0	30	-1.0	-52.05	277.69	2.42	-49.63
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=CO1	REAL250004771968	0	33	-1.0	-51.42	287.27	2.21	-49.21
CC(C)CCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004771969	0	37	-1.0	-49.82	304.26	3.66	-46.16
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004771970	0	40	-1.0	-55.13	341.60	3.27	-51.86
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004771971	0	34	-1.0	-50.64	307.66	3.92	-46.72
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004771972	0	42	-1.0	-48.57	351.72	5.61	-42.96
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004771973	0	37	-1.0	-55.61	316.01	2.85	-52.76
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC(C)C)C=C1	REAL250004771974	0	40	-1.0	-49.19	338.41	3.43	-45.76
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004771975	0	36	-1.0	-51.25	312.56	2.23	-49.02
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004771976	0	34	-1.0	-46.93	307.33	3.95	-42.98
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004771977	0	36	-1.0	-51.96	302.58	4.17	-47.79
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004771978	0	39	-1.0	-52.34	323.98	4.84	-47.50
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=CC(C)=C1	REAL250004771979	0	39	-1.0	-54.44	329.34	4.87	-49.57
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004771980	0	42	-1.0	-47.90	335.51	4.56	-43.34
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=C1	REAL250004771981	0	40	-1.0	-51.50	337.79	3.80	-47.70
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004771982	0	33	-1.0	-51.36	292.94	3.62	-47.74
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004771983	0	30	-1.0	-51.19	277.72	2.48	-48.71
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004771984	0	33	-1.0	-50.72	297.48	3.68	-47.04
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=NN1C	REAL250004771985	0	36	-1.0	-52.06	306.48	1.69	-50.37
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004771986	0	39	-1.0	-46.61	332.54	1.95	-44.66
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004771987	0	35	-1.0	-65.63	310.24	2.39	-63.24
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=C1	REAL250004771988	0	39	-1.0	-52.87	329.41	4.99	-47.88
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C(C)=C1	REAL250004771989	0	39	-1.0	-52.15	323.96	4.85	-47.30
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004771990	0	36	-1.0	-52.19	314.33	4.17	-48.02
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004771991	0	40	-1.0	-52.00	337.90	4.64	-47.36
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004771992	0	36	-1.0	-53.99	307.93	4.21	-49.78
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=C1C	REAL250004771993	0	39	-1.0	-54.65	324.90	4.75	-49.90
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1	REAL250004771994	0	40	-1.0	-52.75	335.69	4.49	-48.26
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004771995	0	40	-1.0	-51.26	338.42	3.43	-47.83
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004771996	0	45	-1.0	-47.90	351.09	5.11	-42.79
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCC(C)C)S1	REAL250004771997	0	35	-1.0	-50.06	311.63	1.90	-48.16
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004771998	0	33	-1.0	-51.61	290.94	1.25	-50.36
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004771999	0	37	-1.0	-48.82	302.91	3.58	-45.24
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C(C)O1	REAL250004772000	0	36	-1.0	-51.87	309.18	3.04	-48.83
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772001	0	40	-1.0	-51.95	336.37	5.17	-46.78
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772002	0	40	-1.0	-52.19	339.23	4.60	-47.59
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004772003	0	30	-1.0	-46.49	294.73	3.10	-43.39
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772004	0	40	-1.0	-51.58	340.24	5.31	-46.27
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772005	0	39	-1.0	-49.42	325.66	4.62	-44.80
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004772006	0	40	-1.0	-54.73	332.09	5.46	-49.27
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=C1	REAL250004772007	0	40	-1.0	-53.03	341.59	3.28	-49.75
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004772008	0	37	-1.0	-54.17	321.01	0.34	-53.83
CC(C)CCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004772009	0	31	-1.0	-50.98	292.77	2.21	-48.77
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004772010	0	36	-1.0	-53.31	316.01	3.83	-49.48
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004772011	0	42	-1.0	-47.86	343.75	5.34	-42.52
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004772012	0	34	-1.0	-53.74	290.61	3.40	-50.34
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CCC(C)C)C=C1	REAL250004772013	0	40	-1.0	-51.49	340.23	5.32	-46.17
CSC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772014	0	33	-1.0	-50.06	290.51	2.16	-47.90
CCSCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772015	0	36	-1.0	-45.72	315.10	3.27	-42.45
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004772016	0	36	-1.0	-52.78	312.35	3.06	-49.72
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004772017	0	37	-1.0	-63.85	321.03	0.34	-63.51
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004772018	0	40	-1.0	-48.98	327.61	1.69	-47.29
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004772019	0	36	-1.0	-46.70	311.34	2.33	-44.37
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772020	0	40	-1.0	-51.33	334.40	3.41	-47.92
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=NN1C	REAL250004772021	0	39	-1.0	-52.63	328.81	2.43	-50.20
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004772022	0	40	-1.0	-49.89	326.81	2.24	-47.65
CC(C)CCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004772023	0	35	-1.0	-49.81	294.02	0.42	-49.39
CC(C)CCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004772024	0	35	-1.0	-45.96	303.01	2.83	-43.13
CC(C)CCS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004772025	0	43	-1.0	-51.18	345.37	4.03	-47.15
COCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772026	0	36	-1.0	-49.48	304.07	0.99	-48.49
CCOC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772027	0	36	-1.0	-51.32	303.70	2.07	-49.25
CCOCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772028	0	39	-1.0	-49.43	325.92	1.95	-47.48
CC(C)CCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004772029	0	39	-1.0	-46.22	324.70	1.93	-44.29
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772030	0	34	-1.0	-57.75	291.87	2.00	-55.75
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004772031	0	37	-1.0	-48.90	321.49	2.29	-46.61
CC(C)CCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004772032	0	37	-1.0	-51.14	315.14	2.95	-48.19
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=C1	REAL250004772033	0	36	-1.0	-53.39	307.93	4.23	-49.16
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004772034	0	39	-1.0	-48.64	312.10	3.74	-44.90
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772035	0	40	-1.0	-59.18	335.71	4.87	-54.31
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1C	REAL250004772036	0	39	-1.0	-52.65	319.41	4.71	-47.94
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004772037	0	33	-1.0	-47.39	298.89	3.08	-44.31
CCCCC(CC)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772038	0	44	-1.0	-47.85	346.42	5.26	-42.59
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004772039	0	37	-1.0	-57.94	328.78	4.71	-53.23
CCC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1=CC=CC=C1	REAL250004772040	0	42	-1.0	-50.11	345.40	5.33	-44.78
CCCCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772041	0	41	-1.0	-47.54	334.89	4.26	-43.28
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772042	0	40	-1.0	-50.61	342.39	-0.20	-50.81
CC(=O)NCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772043	0	36	-1.0	-55.23	309.71	-0.53	-55.76
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004772044	0	37	-1.0	-53.87	305.00	2.16	-51.71
COCCSCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772045	0	37	-1.0	-47.55	327.10	1.55	-46.00
CCOC1CC1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772046	0	37	-1.0	-47.68	314.98	1.83	-45.85
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C(C)C	REAL250004772047	0	40	-1.0	-45.75	335.87	3.39	-42.36
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004772048	0	33	-1.0	-52.91	290.87	2.28	-50.63
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004772049	0	40	-1.0	-50.76	330.03	5.96	-44.80
C=CCSCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772050	0	34	-1.0	-49.03	306.23	3.03	-46.00
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)OC=C1	REAL250004772051	0	33	-1.0	-52.37	286.84	2.10	-50.27
CC1=C(C)C(C(=O)[N-]S(=O)(=O)CCC(C)C)=C(C)O1	REAL250004772052	0	39	-1.0	-54.52	334.27	3.70	-50.82
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)N1C	REAL250004772053	0	37	-1.0	-54.39	310.76	3.90	-50.49
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004772054	0	37	-1.0	-53.35	324.53	1.34	-52.01
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772055	0	36	-1.0	-48.57	308.97	4.24	-44.33
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004772056	0	38	-1.0	-52.18	322.42	3.40	-48.78
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004772057	0	37	-1.0	-47.22	319.52	1.94	-45.28
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004772058	0	47	-1.0	-47.77	354.84	4.67	-43.10
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C(C)N1C	REAL250004772059	0	40	-1.0	-58.60	330.92	4.01	-54.59
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004772060	0	36	-1.0	-47.98	311.06	3.05	-44.93
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004772061	0	36	-1.0	-47.37	320.53	4.03	-43.34
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772062	0	35	-1.0	-47.09	307.69	2.31	-44.78
CC(C)CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004772063	0	40	-1.0	-52.24	343.38	4.42	-47.82
CC(C)CCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004772064	0	40	-1.0	-51.29	328.41	3.42	-47.87
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772065	0	39	-1.0	-46.12	328.42	0.49	-45.63
CC(C)CCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004772066	0	36	-1.0	-47.41	311.30	2.12	-45.29
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772067	0	36	-1.0	-56.48	306.48	1.22	-55.26
CC(C)CCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004772068	0	36	-1.0	-49.44	311.70	3.10	-46.34
CCCCSCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772069	0	39	-1.0	-48.62	336.42	4.05	-44.57
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004772070	0	33	-1.0	-52.28	297.49	3.68	-48.60
CC1=CC(OCC(=O)[N-]S(=O)(=O)CCC(C)C)=NO1	REAL250004772071	0	36	-1.0	-52.87	317.65	0.87	-52.00
CC(C)CCS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004772072	0	41	-1.0	-55.64	345.62	-1.74	-57.38
CSCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772073	0	33	-1.0	-45.62	293.63	2.39	-43.23
CC(C)CCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004772074	0	39	-1.0	-49.92	328.29	3.58	-46.34
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772075	0	38	-1.0	-48.58	326.04	2.90	-45.68
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772076	0	38	-1.0	-47.87	329.12	3.06	-44.81
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004772077	0	36	-1.0	-56.19	310.95	2.32	-53.87
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004772077	1	36	-1.0	-56.19	310.95	2.32	-53.87
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004772078	0	30	-1.0	-44.55	292.42	2.96	-41.59
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)S1	REAL250004772079	0	36	-1.0	-51.87	321.03	4.06	-47.81
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772080	0	40	-1.0	-58.93	335.25	4.61	-54.32
CCCCCCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772081	0	47	-1.0	-47.81	377.89	5.82	-41.99
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772082	0	37	-1.0	-58.60	313.86	3.95	-54.65
CCCCCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772083	0	44	-1.0	-47.55	356.39	5.04	-42.51
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004772084	0	42	-1.0	-50.88	341.52	5.04	-45.84
COC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1=CC=CC=C1	REAL250004772085	0	40	-1.0	-52.82	341.24	4.17	-48.65
CC(C)CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004772086	0	42	-1.0	-49.32	351.80	5.72	-43.60
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004772087	0	39	-1.0	-47.06	329.88	1.72	-45.34
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004772088	0	36	-1.0	-61.34	315.26	3.87	-57.47
CCCSCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772089	0	36	-1.0	-48.80	314.92	3.27	-45.53
CC(=CC(=O)[N-]S(=O)(=O)CCC(C)C)C1CC1	REAL250004772090	0	37	-1.0	-49.91	306.49	3.85	-46.06
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004772091	0	35	-1.0	-62.54	310.06	-1.95	-64.49
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004772092	0	36	-1.0	-58.12	311.89	2.80	-55.32
CC(C)CCS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004772093	0	41	-1.0	-50.33	329.90	5.01	-45.32
CC(=CC(=O)[N-]S(=O)(=O)CCC(C)C)C1=CC=CC=C1	REAL250004772094	0	40	-1.0	-49.79	338.86	5.40	-44.39
CC(C)CCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004772095	0	37	-1.0	-51.71	304.33	3.73	-47.98
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772096	0	40	-1.0	-55.48	337.87	3.77	-51.71
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004772097	0	39	-1.0	-50.05	333.12	2.72	-47.33
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004772098	0	29	-1.0	-50.15	286.62	1.04	-49.11
CCCCSC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772099	0	42	-1.0	-49.87	354.87	4.62	-45.25
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004772100	0	35	-1.0	-48.39	315.10	2.05	-46.34
CC(C)CCSCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772101	0	42	-1.0	-48.52	353.99	4.56	-43.96
CCOC(CC)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772102	0	39	-1.0	-50.38	324.72	2.93	-47.45
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004772103	0	42	-1.0	-51.74	345.30	3.55	-48.19
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772104	0	39	-1.0	-49.31	321.56	3.95	-45.36
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC(C)C)S1	REAL250004772105	0	36	-1.0	-48.77	321.02	4.04	-44.73
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)SC=C1	REAL250004772106	0	36	-1.0	-51.06	315.10	3.83	-47.23
CC(C)CCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004772107	0	32	-1.0	-63.09	290.43	-1.75	-64.84
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004772108	0	40	-1.0	-55.29	329.02	5.41	-49.88
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004772109	0	40	-1.0	-51.76	335.13	3.68	-48.08
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004772110	0	39	-1.0	-47.54	316.79	3.93	-43.61
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004772111	0	45	-1.0	-48.88	345.73	4.85	-44.03
CC(C)CCS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004772112	0	36	-1.0	-50.89	303.74	2.11	-48.78
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004772113	0	43	-1.0	-47.42	348.33	5.40	-42.02
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)S1	REAL250004772114	0	35	-1.0	-50.20	316.11	2.08	-48.12
C=CCCOCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772115	0	37	-1.0	-50.19	317.78	2.73	-47.46
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C(=O)N1	REAL250004772116	0	36	-1.0	-66.09	310.72	1.39	-64.70
COCCOCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772117	0	40	-1.0	-47.92	338.05	0.45	-47.47
CC(C)CCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004772118	0	34	-1.0	-44.78	289.43	-1.28	-46.06
CCCCOC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772119	0	42	-1.0	-51.17	346.69	3.64	-47.53
CC(C)CCOCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772120	0	42	-1.0	-50.27	344.03	3.46	-46.81
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772121	0	45	-1.0	-51.17	364.26	4.17	-47.00
COCCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772122	0	39	-1.0	-47.23	325.57	1.77	-45.46
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772123	0	40	-1.0	-51.16	338.00	3.43	-47.73
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004772124	0	40	-1.0	-52.54	334.52	3.07	-49.47
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004772125	0	38	-1.0	-52.11	322.52	2.85	-49.26
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)S1	REAL250004772126	0	32	-1.0	-50.56	294.62	1.32	-49.24
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004772127	0	33	-1.0	-54.06	305.26	1.83	-52.23
CCC(OC)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772128	0	36	-1.0	-49.51	302.90	1.98	-47.53
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004772129	0	33	-1.0	-47.89	285.46	1.71	-46.18
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004772130	0	36	-1.0	-46.92	318.43	-1.39	-48.31
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004772131	0	33	-1.0	-45.68	294.51	3.23	-42.45
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004772132	0	36	-1.0	-51.13	311.72	1.93	-49.20
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772133	0	39	-1.0	-49.24	329.21	3.14	-46.10
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772134	0	39	-1.0	-49.72	330.31	4.80	-44.92
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004772135	0	42	-1.0	-49.24	321.85	4.11	-45.13
COC(C)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772136	0	36	-1.0	-49.59	301.71	1.69	-47.90
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004772137	0	33	-1.0	-56.29	297.38	3.67	-52.62
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004772138	0	45	-1.0	-48.62	342.55	4.76	-43.86
CCCC(C)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772139	0	41	-1.0	-47.39	326.85	3.90	-43.49
CCSC(C(=O)[N-]S(=O)(=O)CCC(C)C)C(C)C	REAL250004772140	0	42	-1.0	-50.56	346.12	4.49	-46.07
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004772141	0	44	-1.0	-47.45	344.00	4.41	-43.04
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772142	0	36	-1.0	-57.40	312.48	4.27	-53.13
CC(C)CCS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004772143	0	40	-1.0	-55.11	334.98	2.21	-52.90
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772144	0	42	-1.0	-50.11	347.09	5.29	-44.82
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004772145	0	37	-1.0	-47.02	302.08	1.31	-45.71
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004772146	0	29	-1.0	-54.74	272.24	0.36	-54.38
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004772147	0	43	-1.0	-49.88	333.75	4.69	-45.19
CC(C)CCS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004772148	0	39	-1.0	-54.96	332.80	2.91	-52.05
CCOCCOC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772149	0	43	-1.0	-56.15	359.17	2.29	-53.86
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)N=CO1	REAL250004772150	0	32	-1.0	-52.92	283.35	-1.21	-54.13
COC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)SC=C1	REAL250004772151	0	34	-1.0	-59.44	305.92	2.68	-56.76
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CCC(C)C)C=C1	REAL250004772152	0	42	-1.0	-50.24	347.25	5.32	-44.92
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004772153	0	39	-1.0	-50.46	311.29	3.55	-46.91
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004772154	0	36	-1.0	-68.73	309.49	2.68	-66.05
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004772155	0	40	-1.0	-50.31	331.22	5.20	-45.11
COC(=O)NCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772156	0	37	-1.0	-50.73	320.53	-1.13	-51.86
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772157	0	42	-1.0	-48.54	345.68	5.42	-43.12
COC(=O)NCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772158	0	40	-1.0	-48.36	342.03	-0.33	-48.69
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004772159	0	40	-1.0	-49.04	324.79	4.36	-44.68
CC(C)CCS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004772160	0	44	-1.0	-48.04	347.13	4.39	-43.65
CCC(CC(=O)[N-]S(=O)(=O)CCC(C)C)C(C)C	REAL250004772161	0	44	-1.0	-48.12	337.10	4.10	-44.02
COCC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772162	0	36	-1.0	-46.11	302.27	0.91	-45.20
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=CC=C1F	REAL250004772163	0	36	-1.0	-47.96	313.22	4.25	-43.71
CC(C)CCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004772164	0	41	-1.0	-55.91	340.55	1.84	-54.07
CC(C)CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004772165	0	36	-1.0	-56.12	314.64	3.79	-52.33
CC(C)CCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004772166	0	38	-1.0	-49.38	320.73	3.10	-46.28
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004772167	0	41	-1.0	-50.59	336.95	2.66	-47.93
CC(C)CCS(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004772168	0	38	-1.0	-61.99	334.03	-0.53	-62.52
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772169	0	36	-1.0	-52.93	309.07	1.82	-51.11
CSC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004772170	0	34	-1.0	-50.41	312.32	2.63	-47.78
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004772171	0	42	-1.0	-48.87	346.68	5.41	-43.46
CCN1C=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=N1	REAL250004772172	0	36	-1.0	-51.61	312.46	2.12	-49.49
COC1=NC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=N1	REAL250004772173	0	35	-1.0	-45.08	308.53	-1.76	-46.84
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004772174	0	35	-1.0	-45.66	307.53	4.84	-40.82
CNC(=O)C1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCC1	REAL250004772175	0	40	-1.0	-48.44	329.52	1.13	-47.31
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004772176	0	40	-1.0	-47.17	319.81	1.99	-45.18
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004772177	0	35	-1.0	-49.98	314.60	1.96	-48.02
CSCC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772178	0	36	-1.0	-46.10	312.04	2.95	-43.15
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772179	0	42	-1.0	-58.63	351.49	1.09	-57.54
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C(C)=C1	REAL250004772180	0	40	-1.0	-50.69	331.96	3.48	-47.21
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004772181	0	37	-1.0	-50.86	313.97	4.69	-46.17
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004772182	0	42	-1.0	-49.74	331.91	4.31	-45.43
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004772183	0	38	-1.0	-54.11	323.26	0.16	-53.95
CC(C)CCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004772184	0	41	-1.0	-51.85	336.57	1.64	-50.21
CCCCC(CC)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772185	0	47	-1.0	-48.63	366.38	5.29	-43.34
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004772186	0	37	-1.0	-46.55	310.46	3.44	-43.11
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004772187	0	39	-1.0	-58.83	330.38	2.57	-56.26
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004772188	0	45	-1.0	-48.64	342.55	4.77	-43.87
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004772189	0	45	-1.0	-49.36	351.42	5.03	-44.33
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004772190	0	43	-1.0	-49.25	344.91	3.06	-46.19
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772191	0	40	-1.0	-45.05	333.54	2.78	-42.27
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004772192	0	43	-1.0	-52.47	349.11	4.13	-48.34
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004772193	0	38	-1.0	-46.09	302.31	1.44	-44.65
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)N=NN1C	REAL250004772194	0	35	-1.0	-53.88	301.55	0.20	-53.68
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004772195	0	36	-1.0	-48.51	317.78	3.86	-44.65
CC(C)CCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004772196	0	41	-1.0	-48.23	325.63	3.60	-44.63
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772197	0	42	-1.0	-50.32	347.24	5.31	-45.01
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004772198	0	36	-1.0	-48.25	316.90	3.68	-44.57
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)N=CO1	REAL250004772199	0	35	-1.0	-53.49	303.25	-0.47	-53.96
CCCCSCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772200	0	42	-1.0	-45.48	358.09	4.85	-40.63
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004772201	0	43	-1.0	-50.00	346.01	5.05	-44.95
CSCCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772202	0	39	-1.0	-46.93	336.63	3.94	-42.99
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004772203	0	37	-1.0	-47.87	303.11	1.18	-46.69
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004772204	0	42	-1.0	-49.70	325.39	4.11	-45.59
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004772205	0	36	-1.0	-59.32	313.41	3.22	-56.10
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004772206	0	45	-1.0	-50.14	332.43	4.57	-45.57
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004772207	0	36	-1.0	-51.50	309.75	3.34	-48.16
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772208	0	36	-1.0	-49.54	314.34	4.28	-45.26
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004772209	0	43	-1.0	-49.86	348.27	2.98	-46.88
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772210	0	41	-1.0	-46.19	316.32	3.43	-42.76
CCCCCCC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772211	0	47	-1.0	-48.47	373.56	5.55	-42.92
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004772212	0	43	-1.0	-48.68	342.23	2.72	-45.96
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004772213	0	39	-1.0	-52.92	331.67	4.15	-48.77
CC(C)CCS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004772214	0	45	-1.0	-47.96	357.01	5.33	-42.63
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004772215	0	40	-1.0	-59.85	340.68	3.20	-56.65
CCCCCC(C)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772216	0	47	-1.0	-47.17	369.85	5.46	-41.71
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004772217	0	42	-1.0	-49.58	330.79	4.30	-45.28
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C(F)=C1	REAL250004772218	0	36	-1.0	-57.22	312.48	4.28	-52.94
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772219	0	33	-1.0	-51.02	294.58	3.06	-47.96
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004772220	0	31	-1.0	-44.96	299.33	3.06	-41.90
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004772221	0	36	-1.0	-53.35	308.75	2.92	-50.43
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004772222	0	39	-1.0	-48.10	318.62	4.00	-44.10
C=CCOCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772223	0	40	-1.0	-49.61	338.83	2.53	-47.08
CC(C)CCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004772224	0	32	-1.0	-42.57	288.53	2.31	-40.26
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004772225	0	45	-1.0	-48.49	340.47	4.76	-43.73
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004772226	0	39	-1.0	-53.14	330.67	2.47	-50.67
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004772227	0	36	-1.0	-48.91	311.05	2.89	-46.02
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004772228	0	43	-1.0	-47.51	342.15	2.73	-44.78
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772229	0	35	-1.0	-54.82	298.40	2.28	-52.54
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCC1	REAL250004772230	0	39	-1.0	-51.25	312.64	3.45	-47.80
CC(C)CCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004772231	0	42	-1.0	-49.69	331.11	4.75	-44.94
CCOCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772232	0	36	-1.0	-45.87	304.42	1.19	-44.68
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004772233	0	40	-1.0	-47.49	325.59	1.96	-45.53
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004772234	0	31	-1.0	-48.84	298.65	2.87	-45.97
COC1=CSC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772235	0	34	-1.0	-51.25	308.21	1.81	-49.44
CC(C)CCCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772236	0	47	-1.0	-47.62	373.96	5.55	-42.07
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004772237	0	39	-1.0	-48.35	332.97	3.87	-44.48
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=N1	REAL250004772238	0	36	-1.0	-52.95	314.56	0.17	-52.78
CC(C)CCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004772239	0	38	-1.0	-53.83	318.93	0.82	-53.01
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004772240	0	40	-1.0	-51.36	324.70	4.36	-47.00
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004772241	0	33	-1.0	-43.66	288.87	2.61	-41.05
COCCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCC1	REAL250004772242	0	43	-1.0	-50.71	345.69	2.54	-48.17
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004772243	0	34	-1.0	-57.71	295.70	3.08	-54.63
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004772244	0	40	-1.0	-52.00	323.02	3.00	-49.00
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004772245	0	37	-1.0	-51.38	303.61	1.31	-50.07
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)COC1	REAL250004772246	0	37	-1.0	-49.90	304.10	1.06	-48.84
COCC(C)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772247	0	39	-1.0	-48.59	320.06	1.59	-47.00
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004772248	0	39	-1.0	-49.00	327.18	3.32	-45.68
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004772249	0	45	-1.0	-49.53	345.04	4.58	-44.95
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772250	0	39	-1.0	-51.41	321.09	4.87	-46.54
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004772251	0	37	-1.0	-48.32	307.98	-0.29	-48.61
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CCC(C)C)=N1	REAL250004772252	0	37	-1.0	-44.96	321.88	0.53	-44.43
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772253	0	35	-1.0	-49.38	297.78	2.36	-47.02
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772254	0	39	-1.0	-49.38	313.08	3.73	-45.65
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004772255	0	37	-1.0	-50.52	306.73	3.86	-46.66
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004772256	0	41	-1.0	-56.38	342.48	3.49	-52.89
CCC(CC)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772257	0	41	-1.0	-48.52	319.57	3.61	-44.91
CCC(=CC(=O)[N-]S(=O)(=O)CCC(C)C)CC	REAL250004772258	0	39	-1.0	-48.99	317.64	3.87	-45.12
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772259	0	35	-1.0	-50.38	302.96	2.42	-47.96
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004772260	0	42	-1.0	-48.40	332.22	4.38	-44.02
CC(C)CCS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004772261	0	40	-1.0	-50.97	324.21	4.35	-46.62
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004772262	0	34	-1.0	-44.57	293.68	2.73	-41.84
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004772263	0	35	-1.0	-53.56	304.91	1.95	-51.61
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004772263	1	35	-1.0	-53.56	304.91	1.95	-51.61
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004772264	0	40	-1.0	-46.31	328.61	4.06	-42.25
CCOC(CC(=O)[N-]S(=O)(=O)CCC(C)C)C(C)C	REAL250004772265	0	45	-1.0	-50.46	358.04	3.84	-46.62
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772266	0	36	-1.0	-53.97	311.97	2.95	-51.02
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772267	0	38	-1.0	-45.70	320.70	2.47	-43.23
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772268	0	40	-1.0	-47.76	333.09	4.66	-43.10
CSC=CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772269	0	31	-1.0	-49.12	284.55	2.06	-47.06
CCC1CCC(C(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004772270	0	40	-1.0	-53.77	327.13	3.18	-50.59
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCCC1	REAL250004772271	0	42	-1.0	-49.31	324.56	4.85	-44.46
CC(C)CCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004772272	0	45	-1.0	-49.50	343.85	4.87	-44.63
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1F	REAL250004772273	0	36	-1.0	-58.25	311.39	4.24	-54.01
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772274	0	38	-1.0	-54.69	316.38	2.96	-51.73
CC(C)CCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004772275	0	40	-1.0	-47.90	327.06	5.16	-42.74
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772276	0	40	-1.0	-48.81	343.22	3.17	-45.64
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)N=C1	REAL250004772277	0	35	-1.0	-55.57	303.81	2.30	-53.27
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004772278	0	36	-1.0	-51.27	311.57	3.09	-48.18
CCCC(C(=O)[N-]S(=O)(=O)CCC(C)C)C(C)C	REAL250004772279	0	44	-1.0	-47.85	341.60	5.04	-42.81
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004772280	0	40	-1.0	-54.15	331.13	4.89	-49.26
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772281	0	36	-1.0	-56.55	311.54	1.36	-55.19
CC(C)CCS(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004772282	0	40	-1.0	-56.59	336.77	2.75	-53.84
CCCC(CCC)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772283	0	44	-1.0	-48.36	346.96	5.23	-43.13
CC(C)CCS(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004772284	0	45	-1.0	-47.15	336.68	4.56	-42.59
COCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772285	0	39	-1.0	-46.73	320.92	1.56	-45.17
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004772286	0	43	-1.0	-47.87	336.31	2.44	-45.43
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004772287	0	33	-1.0	-50.03	289.66	2.27	-47.76
CC(C)CCS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004772288	0	35	-1.0	-48.73	312.62	3.20	-45.53
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CCC(C)C)CC1	REAL250004772289	0	39	-1.0	-48.28	333.83	3.79	-44.49
CSC(C)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772290	0	36	-1.0	-49.83	309.45	2.93	-46.90
COCCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CC1	REAL250004772291	0	40	-1.0	-50.22	335.47	2.19	-48.03
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCC(C)C)N=N1	REAL250004772292	0	38	-1.0	-52.27	328.96	1.37	-50.90
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772293	0	36	-1.0	-46.33	308.95	4.24	-42.09
CCC(SC)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772294	0	36	-1.0	-46.71	311.16	2.97	-43.74
CC(C)CCS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004772295	0	40	-1.0	-52.17	326.08	3.18	-48.99
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004772296	0	37	-1.0	-52.47	303.14	2.42	-50.05
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004772297	0	34	-1.0	-47.48	307.59	-1.69	-49.17
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004772298	0	41	-1.0	-49.63	341.61	3.60	-46.03
CCC(C)OCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772299	0	39	-1.0	-51.23	324.51	2.91	-48.32
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004772300	0	40	-1.0	-53.57	329.97	2.85	-50.72
CC1=NC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C(C)S1	REAL250004772301	0	35	-1.0	-54.73	311.22	1.84	-52.89
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)SC=N1	REAL250004772302	0	35	-1.0	-49.07	311.17	1.90	-47.17
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772303	0	38	-1.0	-63.42	329.27	4.04	-59.38
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=C1	REAL250004772304	0	38	-1.0	-51.37	327.04	3.95	-47.42
CC(C)CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004772305	0	40	-1.0	-51.82	317.42	3.96	-47.86
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772306	0	39	-1.0	-51.12	331.56	3.40	-47.72
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004772307	0	39	-1.0	-49.97	331.46	3.81	-46.16
CO[C@@H](C(=O)[N-]S(=O)(=O)CCC(C)C)C1=CC=CC=C1	REAL250004772308	0	40	-1.0	-53.33	341.05	4.19	-49.14
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004772309	0	37	-1.0	-51.41	311.83	3.44	-47.97
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004772310	0	39	-1.0	-49.61	308.04	3.50	-46.11
CCC(C)CCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772311	0	47	-1.0	-47.58	370.69	5.42	-42.16
COCCCOCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772312	0	40	-1.0	-52.12	338.64	1.24	-50.88
CCCCCC(CC)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772313	0	47	-1.0	-49.10	369.49	5.46	-43.64
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004772314	0	32	-1.0	-52.40	299.24	2.08	-50.32
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004772315	0	41	-1.0	-48.14	330.03	3.25	-44.89
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004772316	0	33	-1.0	-52.04	303.70	1.42	-50.62
CC(C)CCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004772317	0	39	-1.0	-51.44	317.77	2.50	-48.94
COCCCC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772318	0	42	-1.0	-47.84	342.72	2.29	-45.55
CC(C)CCS(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004772319	0	41	-1.0	-50.26	339.71	4.38	-45.88
CCCC(CCC)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772320	0	47	-1.0	-48.51	362.44	5.19	-43.32
CC(C)CCS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004772321	0	35	-1.0	-48.09	310.03	3.08	-45.01
CCCC(=CC(=O)[N-]S(=O)(=O)CCC(C)C)CCC	REAL250004772322	0	45	-1.0	-49.52	357.36	5.29	-44.23
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004772323	0	41	-1.0	-49.56	332.71	3.30	-46.26
CC(C)CCS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004772324	0	38	-1.0	-47.32	319.77	3.83	-43.49
CSC(C)CCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772325	0	39	-1.0	-49.11	331.37	3.70	-45.41
C#CCCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772326	0	37	-1.0	-47.67	319.17	4.00	-43.67
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C(C)=N1	REAL250004772327	0	37	-1.0	-45.23	314.74	2.10	-43.13
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)OC=N1	REAL250004772328	0	32	-1.0	-49.32	281.62	-1.27	-50.59
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004772329	0	35	-1.0	-50.16	303.61	-0.53	-50.69
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772330	0	42	-1.0	-50.06	343.00	5.17	-44.89
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772331	0	39	-1.0	-53.20	330.55	2.53	-50.67
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004772332	0	29	-1.0	-41.60	280.73	2.32	-39.28
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772333	0	40	-1.0	-58.98	339.78	1.41	-57.57
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004772334	0	38	-1.0	-48.01	325.14	3.16	-44.85
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772335	0	41	-1.0	-55.40	342.84	4.05	-51.35
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004772336	0	45	-1.0	-50.18	345.04	4.57	-45.61
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004772337	0	37	0.0	-65.72	317.22	5.44	-60.28
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004772337	1	37	0.0	-65.72	317.22	5.44	-60.28
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772338	0	37	-1.0	-45.04	318.95	-0.85	-45.89
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004772339	0	38	-1.0	-47.02	325.18	3.17	-43.85
C#CCOCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772340	0	35	-1.0	-46.62	310.21	1.73	-44.89
C=C(C)C(CC(=O)[N-]S(=O)(=O)CCC(C)C)OCC	REAL250004772341	0	43	-1.0	-50.19	357.15	3.90	-46.29
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772342	0	44	-1.0	-46.93	334.36	4.23	-42.70
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004772343	0	40	-1.0	-49.28	323.30	2.05	-47.23
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004772344	0	39	-1.0	-49.50	313.59	3.66	-45.84
CC1=C(C=CC(=O)[N-]S(=O)(=O)CCC(C)C)C=NN1C	REAL250004772345	0	40	-1.0	-54.70	340.65	2.92	-51.78
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004772346	0	40	-1.0	-52.10	344.87	4.43	-47.67
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004772347	0	40	-1.0	-51.65	336.39	3.28	-48.37
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004772348	0	35	-1.0	-44.03	306.95	2.53	-41.50
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004772348	1	35	-1.0	-44.03	306.95	2.53	-41.50
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004772349	0	34	-1.0	-46.19	301.42	0.11	-46.08
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004772350	0	31	-1.0	-45.04	276.44	1.57	-43.47
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004772351	0	40	-1.0	-57.34	334.91	2.06	-55.28
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCC(C)C)N=C1C	REAL250004772352	0	40	-1.0	-53.26	332.27	1.49	-51.77
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004772353	0	38	-1.0	-52.19	315.39	1.75	-50.44
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004772354	0	35	-1.0	-50.78	293.60	1.34	-49.44
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC(C)C)C=C1	REAL250004772355	0	42	-1.0	-48.93	351.80	5.57	-43.36
COC(=O)C1(C(=O)[N-]S(=O)(=O)CCC(C)C)CC1	REAL250004772356	0	36	-1.0	-48.00	311.97	2.87	-45.13
CC#CCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772357	0	37	-1.0	-50.26	319.50	4.17	-46.09
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004772358	0	37	-1.0	-46.48	302.36	0.95	-45.53
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004772359	0	47	-1.0	-49.02	364.29	4.90	-44.12
CC(C)CCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004772360	0	37	-1.0	-49.36	302.55	3.59	-45.77
CC(C)CCS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004772361	0	34	-1.0	-55.05	307.42	-1.71	-56.76
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004772362	0	41	-1.0	-55.71	344.00	4.57	-51.14
CC(=O)NCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772363	0	33	-1.0	-45.68	287.56	-1.16	-46.84
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004772364	0	36	-1.0	-58.60	313.59	2.72	-55.88
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772365	0	32	-1.0	-44.92	288.62	1.68	-43.24
CCC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=NN1C	REAL250004772366	0	39	-1.0	-59.49	331.75	2.43	-57.06
CC(C)CCS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004772367	0	39	-1.0	-48.17	315.57	-1.16	-49.33
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004772368	0	40	-1.0	-52.11	317.12	1.80	-50.31
C#CCCCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772369	0	40	-1.0	-49.38	340.67	4.78	-44.60
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004772370	0	45	-1.0	-49.90	345.71	4.66	-45.24
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004772371	0	42	-1.0	-49.60	333.13	4.17	-45.43
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=N1	REAL250004772372	0	39	-1.0	-51.07	333.96	2.88	-48.19
COC(C)CCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772373	0	39	-1.0	-49.13	323.61	1.76	-47.37
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004772374	0	39	-1.0	-50.98	328.51	4.04	-46.94
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004772375	0	39	-1.0	-49.85	325.83	4.66	-45.19
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004772376	0	39	-1.0	-49.81	325.81	4.66	-45.15
CCC1CC(C(=O)[N-]S(=O)(=O)CCC(C)C)CCO1	REAL250004772377	0	43	-1.0	-49.12	344.08	2.87	-46.25
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772378	0	41	-1.0	-47.95	321.47	3.61	-44.34
CC(C)CCS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004772379	0	42	-1.0	-49.51	346.19	2.70	-46.81
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004772380	0	40	-1.0	-49.55	331.24	5.20	-44.35
COC1(CC(=O)[N-]S(=O)(=O)CCC(C)C)CCC1	REAL250004772381	0	40	-1.0	-51.32	322.11	2.12	-49.20
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004772382	0	40	-1.0	-46.34	318.94	1.98	-44.36
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772383	0	43	-1.0	-57.78	344.61	3.33	-54.45
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004772384	0	30	-1.0	-48.18	294.59	2.99	-45.19
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004772385	0	37	-1.0	-48.58	319.47	2.96	-45.62
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004772386	0	42	-1.0	-50.04	324.42	3.99	-46.05
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004772387	0	30	-1.0	-48.99	294.72	3.04	-45.95
COC1CCC(C(=O)[N-]S(=O)(=O)CCC(C)C)CC1	REAL250004772388	0	43	-1.0	-52.98	337.00	2.50	-50.48
CCN1C=C(CC(=O)[N-]S(=O)(=O)CCC(C)C)C=N1	REAL250004772389	0	39	-1.0	-51.52	333.26	2.79	-48.73
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004772390	0	39	-1.0	-51.68	331.10	2.63	-49.05
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772391	0	42	-1.0	-49.84	344.64	5.28	-44.56
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772392	0	40	-1.0	-58.90	335.25	4.61	-54.29
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004772393	0	35	-1.0	-52.76	303.96	2.54	-50.22
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004772394	0	37	-1.0	-49.21	316.93	0.95	-48.26
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=CO1	REAL250004772395	0	33	-1.0	-53.28	291.17	2.28	-51.00
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772396	0	43	-1.0	-51.75	345.60	2.69	-49.06
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004772397	0	33	-1.0	-55.66	287.99	0.58	-55.08
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC(C)C)CC1	REAL250004772398	0	45	-1.0	-49.18	350.14	4.95	-44.23
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004772399	0	42	-1.0	-49.59	327.78	4.16	-45.43
COC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=NN1C	REAL250004772400	0	37	-1.0	-56.63	314.12	-0.45	-57.08
CC(C)CCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004772401	0	37	-1.0	-45.95	304.26	1.26	-44.69
CC(C)CCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004772402	0	35	-1.0	-48.00	295.43	2.47	-45.53
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772403	0	36	-1.0	-48.35	307.27	2.56	-45.79
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004772404	0	40	-1.0	-52.42	317.49	4.35	-48.07
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004772405	0	33	-1.0	-49.26	289.65	2.09	-47.17
CC(C)CCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004772406	0	35	-1.0	-46.93	305.10	0.89	-46.04
COC(C(=O)[N-]S(=O)(=O)CCC(C)C)C(C)C	REAL250004772407	0	39	-1.0	-49.63	318.20	3.10	-46.53
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004772408	0	37	-1.0	-55.58	310.89	1.11	-54.47
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004772409	0	42	-1.0	-50.32	327.59	4.02	-46.30
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772410	0	43	-1.0	-53.37	337.51	3.54	-49.83
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004772411	0	35	-1.0	-52.98	308.40	1.38	-51.60
CCOC1CC(CC(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004772412	0	43	-1.0	-52.30	352.03	3.16	-49.14
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004772413	0	37	-1.0	-44.95	309.31	-0.80	-45.75
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004772414	0	39	-1.0	-46.68	330.57	2.48	-44.20
CC(C)CCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004772415	0	36	-1.0	-48.05	298.87	3.06	-44.99
CCC1=NC(C(=O)[N-]S(=O)(=O)CCC(C)C)=CO1	REAL250004772416	0	35	-1.0	-52.86	307.25	-0.53	-53.39
CCOC1=NC(C(=O)[N-]S(=O)(=O)CCC(C)C)=CO1	REAL250004772417	0	36	-1.0	-51.15	318.56	-2.12	-53.27
CC(C)CCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004772418	0	40	-1.0	-50.19	321.05	4.28	-45.91
CC(=O)CCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772419	0	37	-1.0	-56.82	314.98	2.61	-54.21
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004772420	0	42	-1.0	-48.91	326.48	4.16	-44.75
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004772421	0	39	-1.0	-49.86	325.82	4.66	-45.20
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004772422	0	31	-1.0	-49.47	277.37	1.45	-48.02
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772423	0	38	-1.0	-56.83	325.47	2.92	-53.91
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004772424	0	36	-1.0	-51.13	298.95	3.13	-48.00
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772425	0	37	-1.0	-49.08	320.96	4.39	-44.69
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004772426	0	39	-1.0	-47.49	322.18	3.81	-43.68
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=C1C#N	REAL250004772427	0	37	-1.0	-51.04	326.49	4.44	-46.60
CCOCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CC1	REAL250004772428	0	40	-1.0	-53.09	331.82	3.35	-49.74
CC(C)CCS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004772429	0	40	-1.0	-53.72	320.44	3.32	-50.40
CC(C)CCS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004772430	0	34	-1.0	-50.60	308.65	2.90	-47.70
CCC1CCCCC1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772431	0	45	-1.0	-48.44	339.06	4.65	-43.79
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004772432	0	33	-1.0	-48.62	292.03	2.83	-45.79
CCCCC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772433	0	41	-1.0	-48.62	330.55	4.00	-44.62
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004772434	0	32	-1.0	-44.19	280.48	0.31	-43.88
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004772435	0	40	-1.0	-49.36	314.67	1.95	-47.41
COC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772436	0	39	-1.0	-50.72	310.95	2.22	-48.50
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004772437	0	29	-1.0	-50.86	272.97	0.50	-50.36
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CCC(C)C)=N1	REAL250004772438	0	35	-1.0	-55.64	313.34	1.83	-53.81
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=C(C#N)O1	REAL250004772439	0	34	-1.0	-43.26	307.97	2.75	-40.51
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004772440	0	39	-1.0	-45.60	325.28	3.95	-41.65
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004772441	0	36	-1.0	-39.74	301.37	2.56	-37.18
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004772442	0	36	-1.0	-45.99	305.76	3.20	-42.79
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=CO1	REAL250004772443	0	36	-1.0	-51.92	308.75	2.99	-48.93
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004772444	0	40	-1.0	-49.75	319.74	2.01	-47.74
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004772445	0	37	-1.0	-49.50	319.27	1.30	-48.20
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=CN1C	REAL250004772446	0	37	-1.0	-57.95	310.89	3.50	-54.45
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004772447	0	40	-1.0	-48.82	318.73	1.80	-47.02
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=NS1	REAL250004772448	0	32	-1.0	-53.49	293.46	1.71	-51.78
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004772449	0	39	-1.0	-52.69	328.75	3.61	-49.08
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772450	0	38	-1.0	-50.30	324.44	3.17	-47.13
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004772451	0	41	-1.0	-55.42	339.01	3.96	-51.46
CC(C)CCS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004772452	0	36	-1.0	-53.25	317.24	0.29	-52.96
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004772453	0	35	-1.0	-47.10	314.07	2.11	-44.99
CC(C)CCS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004772454	0	36	-1.0	-48.31	317.43	1.51	-46.80
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004772455	0	41	-1.0	-45.51	335.73	3.45	-42.06
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004772456	0	37	-1.0	-48.66	320.59	4.75	-43.91
CC(C)CCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004772457	0	32	-1.0	-46.81	283.06	2.19	-44.62
CC(C)CCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004772458	0	38	-1.0	-50.05	314.22	1.49	-48.56
CC(C)CCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004772459	0	35	-1.0	-50.65	296.02	0.58	-50.07
COC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1CC1	REAL250004772460	0	37	-1.0	-51.77	309.15	2.69	-49.08
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=CC=N1	REAL250004772461	0	35	-1.0	-49.32	303.30	2.39	-46.93
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004772462	0	35	-1.0	-45.07	298.95	2.55	-42.52
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004772463	0	34	-1.0	-50.55	309.29	1.33	-49.22
COC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCCC1	REAL250004772464	0	40	-1.0	-49.43	318.52	1.96	-47.47
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004772465	0	38	-1.0	-56.87	327.59	4.37	-52.50
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772466	0	42	-1.0	-49.68	336.02	3.77	-45.91
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=N1	REAL250004772467	0	35	-1.0	-48.09	309.40	-1.73	-49.82
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004772468	0	37	-1.0	-48.06	303.61	1.26	-46.80
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004772469	0	30	-1.0	-50.51	283.94	2.01	-48.50
CCC(C)CCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772470	0	41	-1.0	-47.92	327.69	3.87	-44.05
CCOC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCCC1	REAL250004772471	0	43	-1.0	-49.58	340.23	2.95	-46.63
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004772472	0	37	-1.0	-55.47	314.35	3.37	-52.10
CCC1OCCC1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772473	0	40	-1.0	-49.35	320.43	1.92	-47.43
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004772474	0	37	-1.0	-49.02	308.45	1.13	-47.89
CC(C)CCS(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004772475	0	47	-1.0	-47.57	368.62	5.17	-42.40
CC(C)CCS(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004772476	0	45	-1.0	-49.67	360.22	3.09	-46.58
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004772477	0	39	-1.0	-49.35	310.71	3.42	-45.93
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=CS1	REAL250004772478	0	33	-1.0	-52.83	299.55	3.23	-49.60
CC1=COC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1C	REAL250004772479	0	36	-1.0	-52.85	308.18	2.77	-50.08
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004772480	0	40	-1.0	-51.22	336.81	5.50	-45.72
CC(C)CCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004772481	0	30	-1.0	-48.36	273.22	0.76	-47.60
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004772482	0	30	-1.0	-50.72	291.43	2.96	-47.76
COCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCC1	REAL250004772483	0	40	-1.0	-52.67	325.43	2.57	-50.10
CCCC1=NC(C(=O)[N-]S(=O)(=O)CCC(C)C)=CO1	REAL250004772484	0	38	-1.0	-52.34	328.75	0.24	-52.10
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004772485	0	32	-1.0	-50.77	285.28	-0.41	-51.18
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004772486	0	37	0.0	-57.92	316.96	5.44	-52.48
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004772486	1	36	-1.0	-47.87	313.54	4.93	-42.94
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772487	0	36	-1.0	-53.72	313.13	2.89	-50.83
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004772488	0	39	-1.0	-53.95	327.74	3.43	-50.52
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772489	0	39	-1.0	-46.76	329.10	3.40	-43.36
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004772490	0	33	-1.0	-52.55	306.38	1.56	-50.99
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004772491	0	40	-1.0	-48.90	319.27	3.94	-44.96
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=CS1	REAL250004772492	0	33	-1.0	-51.15	295.83	3.16	-47.99
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004772493	0	38	-1.0	-49.38	327.16	1.10	-48.28
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004772494	0	40	-1.0	-48.34	320.51	4.43	-43.91
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772495	0	41	-1.0	-47.93	346.60	3.80	-44.13
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004772496	0	37	-1.0	-45.92	319.94	2.95	-42.97
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004772497	0	30	-1.0	-47.21	272.41	2.09	-45.12
CC(C)CCS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004772498	0	41	-1.0	-56.49	346.21	4.21	-52.28
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004772499	0	42	-1.0	-50.60	327.96	4.05	-46.55
CC(C)CCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004772500	0	30	-1.0	-46.76	285.11	1.99	-44.77
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004772501	0	42	-1.0	-50.22	341.11	4.67	-45.55
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004772502	0	40	-1.0	-52.10	332.61	0.62	-51.48
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004772503	0	45	-1.0	-50.00	342.08	4.56	-45.44
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772504	0	38	-1.0	-47.26	316.92	1.75	-45.51
CC(C)CCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772505	0	41	-1.0	-47.86	330.96	3.98	-43.88
CCCC1CCCC1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772506	0	45	-1.0	-51.11	354.38	5.12	-45.99
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004772507	0	33	-1.0	-49.08	304.68	1.57	-47.51
CC(C)CCS(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004772508	0	40	-1.0	-50.34	331.94	3.16	-47.18
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004772509	0	31	-1.0	-48.43	298.33	2.96	-45.47
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004772510	0	29	-1.0	-52.97	271.51	0.90	-52.07
CCC1CCCC1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772511	0	42	-1.0	-50.54	328.18	4.17	-46.37
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772512	0	35	-1.0	-53.35	309.48	2.62	-50.73
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004772513	0	38	-1.0	-52.42	318.61	1.83	-50.59
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004772514	0	37	-1.0	-61.68	314.22	2.05	-59.63
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004772515	0	42	-1.0	-50.56	325.72	4.39	-46.17
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=C(C#N)N1	REAL250004772516	0	35	-1.0	-48.26	312.01	2.15	-46.11
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004772517	0	37	-1.0	-55.15	314.66	2.05	-53.10
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004772518	0	38	-1.0	-55.41	312.36	2.94	-52.47
CC(C)CCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004772519	0	34	-1.0	-49.23	304.01	3.28	-45.95
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004772520	0	39	-1.0	-53.15	333.13	2.63	-50.52
CC1=C(CC(=O)[N-]S(=O)(=O)CCC(C)C)C=NN1C	REAL250004772521	0	39	-1.0	-51.79	330.23	2.37	-49.42
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772522	0	36	-1.0	-47.48	319.24	2.67	-44.81
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004772523	0	37	-1.0	-50.49	313.09	4.18	-46.31
COC1CCCC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004772524	0	43	-1.0	-48.51	337.00	2.50	-46.01
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=N1	REAL250004772525	0	35	-1.0	-50.97	307.09	0.42	-50.55
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772526	0	38	-1.0	-55.56	324.56	-1.88	-57.44
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772527	0	39	-1.0	-49.36	318.48	3.45	-45.91
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004772528	0	35	-1.0	-53.65	296.99	2.57	-51.08
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772529	0	35	-1.0	-44.61	302.30	1.16	-43.45
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CCC(C)C)=N1	REAL250004772530	0	38	-1.0	-51.31	325.69	0.98	-50.33
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004772531	0	43	-1.0	-50.21	327.22	4.50	-45.71
CC(C)CCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004772532	0	34	-1.0	-55.88	296.88	2.74	-53.14
CC1=CSC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772533	0	33	-1.0	-51.56	299.34	3.14	-48.42
CCCC(OC)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772534	0	39	-1.0	-49.89	324.48	2.73	-47.16
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004772535	0	33	-1.0	-59.15	290.39	1.21	-57.94
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004772536	0	32	-1.0	-55.02	294.92	2.13	-52.89
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004772537	0	36	-1.0	-55.21	313.55	0.32	-54.89
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004772538	0	30	-1.0	-55.49	282.81	2.53	-52.96
COCC(C)C(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772539	0	42	-1.0	-49.05	336.19	2.07	-46.98
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772540	0	39	-1.0	-49.97	323.69	4.15	-45.82
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004772541	0	29	-1.0	-49.72	272.68	0.61	-49.11
COC(C)(C(=O)[N-]S(=O)(=O)CCC(C)C)C1CC1	REAL250004772542	0	40	-1.0	-52.66	321.81	3.49	-49.17
COC1CCCCC1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772543	0	43	-1.0	-51.67	342.11	3.62	-48.05
CC1=NC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C(C)O1	REAL250004772544	0	35	-1.0	-53.48	303.75	-0.51	-53.99
CC(C)CCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004772545	0	39	-1.0	-47.90	323.51	4.26	-43.64
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004772546	0	37	-1.0	-52.98	320.27	2.13	-50.85
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004772547	0	35	-1.0	-49.59	310.82	2.10	-47.49
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004772548	0	35	-1.0	-47.00	315.06	2.17	-44.83
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004772549	0	38	-1.0	-52.62	326.24	1.13	-51.49
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004772550	0	42	-1.0	-45.98	325.79	4.20	-41.78
CC(C)CCS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004772551	0	40	-1.0	-56.86	329.37	2.45	-54.41
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004772552	0	38	-1.0	-49.90	325.10	0.24	-49.66
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004772553	0	36	-1.0	-51.41	313.20	0.38	-51.03
CC(C)CCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004772554	0	39	-1.0	-48.32	315.81	3.64	-44.68
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004772555	0	33	-1.0	-52.41	303.33	1.95	-50.46
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004772556	0	40	-1.0	-53.28	326.63	0.76	-52.52
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004772557	0	37	-1.0	-46.41	310.87	3.43	-42.98
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004772558	0	35	-1.0	-56.60	305.19	-0.84	-57.44
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772559	0	38	-1.0	-52.22	334.07	5.21	-47.01
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004772560	0	41	-1.0	-54.30	342.76	3.53	-50.77
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004772561	0	32	-1.0	-53.11	285.89	-0.26	-53.37
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004772562	0	42	-1.0	-48.85	346.67	5.41	-43.44
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772563	0	35	-1.0	-46.97	314.36	2.28	-44.69
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004772564	0	36	-1.0	-48.61	314.75	3.05	-45.56
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004772565	0	36	-1.0	-49.35	319.05	2.25	-47.10
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004772566	0	33	-1.0	-51.95	285.64	3.07	-48.88
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004772567	0	40	-1.0	-54.91	340.59	3.38	-51.53
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC(C)C)C=N1	REAL250004772568	0	38	-1.0	-49.67	325.36	2.96	-46.71
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772569	0	42	-1.0	-51.56	337.22	1.91	-49.65
CC(C)CCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004772570	0	34	-1.0	-46.34	289.12	0.45	-45.89
CC(C)CCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004772571	0	36	-1.0	-47.93	308.39	3.27	-44.66
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=CN1C	REAL250004772572	0	40	-1.0	-58.62	332.38	4.22	-54.40
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004772573	0	39	-1.0	-50.12	312.86	3.60	-46.52
CC(C)CCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004772574	0	33	-1.0	-50.73	306.20	2.09	-48.64
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004772575	0	39	-1.0	-47.05	321.39	3.75	-43.30
CC(C)CCS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004772576	0	42	-1.0	-47.41	326.61	4.18	-43.23
CC(C)CCS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004772577	0	39	-1.0	-53.01	334.24	4.00	-49.01
CCOC1CC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004772578	0	40	-1.0	-48.53	330.83	2.39	-46.14
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004772579	0	40	-1.0	-51.72	341.28	3.31	-48.41
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004772580	0	39	-1.0	-49.96	331.70	3.71	-46.25
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004772581	0	40	-1.0	-47.89	325.75	0.39	-47.50
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004772582	0	38	-1.0	-45.98	323.68	3.82	-42.16
CC(C)CCS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004772583	0	43	-1.0	-51.02	348.84	4.11	-46.91
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004772584	0	41	-1.0	-48.62	327.00	2.33	-46.29
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004772585	0	43	-1.0	-48.94	333.47	4.98	-43.96
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004772586	0	43	-1.0	-52.06	338.24	4.70	-47.36
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004772587	0	40	-1.0	-51.77	323.11	4.36	-47.41
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)N=N1	REAL250004772588	0	34	-1.0	-53.78	299.05	1.15	-52.63
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004772589	0	38	-1.0	-53.80	306.96	1.59	-52.21
CC(C)CCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772590	0	44	-1.0	-47.55	352.46	4.76	-42.79
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004772591	0	40	-1.0	-48.79	316.55	2.06	-46.73
COCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCCC1	REAL250004772592	0	43	-1.0	-52.83	342.96	3.11	-49.72
CC(C)CCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004772593	0	39	-1.0	-52.10	317.71	3.08	-49.02
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004772594	0	39	-1.0	-48.87	315.75	3.78	-45.09
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=NC=C1C#N	REAL250004772595	0	36	-1.0	-47.70	322.61	2.55	-45.15
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772596	0	38	-1.0	-46.35	313.96	3.93	-42.42
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772597	0	42	-1.0	-51.79	334.58	3.15	-48.64
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004772598	0	45	-1.0	-50.85	348.91	4.65	-46.20
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772599	0	36	-1.0	-59.29	308.81	1.86	-57.43
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004772600	0	40	-1.0	-51.17	336.83	5.50	-45.67
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004772601	0	32	-1.0	-45.69	298.26	2.27	-43.42
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772602	0	47	-1.0	-48.07	363.58	5.75	-42.32
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772603	0	44	-1.0	-48.20	339.76	4.27	-43.93
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004772604	0	40	-1.0	-59.88	332.19	2.84	-57.04
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)N(C)N=C1	REAL250004772605	0	36	-1.0	-48.09	303.84	2.36	-45.73
COCC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772606	0	42	-1.0	-46.72	333.69	2.16	-44.56
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004772607	0	39	-1.0	-52.41	315.83	3.71	-48.70
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=N1	REAL250004772608	0	38	-1.0	-56.25	324.64	3.07	-53.18
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)N=C1C	REAL250004772609	0	38	-1.0	-56.97	321.02	2.81	-54.16
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004772610	0	36	-1.0	-46.84	309.96	3.38	-43.46
C=CCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCCC1	REAL250004772611	0	43	-1.0	-49.42	338.70	5.33	-44.09
COC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=NN1C	REAL250004772612	0	37	-1.0	-53.90	323.35	0.55	-53.35
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004772613	0	32	-1.0	-43.86	288.37	2.29	-41.57
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004772614	0	38	-1.0	-50.07	307.33	3.89	-46.18
CCCC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=CN1	REAL250004772615	0	40	-1.0	-57.44	334.00	3.38	-54.06
COC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772616	0	42	-1.0	-50.13	341.75	3.26	-46.87
CC(C)CCS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004772617	0	35	-1.0	-52.03	311.19	3.49	-48.54
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004772618	0	40	-1.0	-49.25	318.20	4.34	-44.91
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772619	0	36	-1.0	-49.33	307.71	4.21	-45.12
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004772620	0	36	-1.0	-60.84	312.15	3.19	-57.65
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004772621	0	33	-1.0	-48.81	290.02	2.79	-46.02
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004772622	0	40	-1.0	-45.41	327.35	1.68	-43.73
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004772623	0	39	-1.0	-47.43	325.85	2.55	-44.88
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004772624	0	42	-1.0	-48.04	320.75	4.02	-44.02
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004772625	0	39	-1.0	-49.46	317.43	3.78	-45.68
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004772626	0	33	-1.0	-47.93	299.47	3.13	-44.80
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004772627	0	33	-1.0	-54.06	283.80	2.71	-51.35
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772628	0	39	-1.0	-47.87	314.16	3.27	-44.60
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772629	0	36	-1.0	-49.62	316.66	0.52	-49.10
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)CCC(C)C)CC1	REAL250004772630	0	43	-1.0	-49.62	340.53	4.76	-44.86
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004772631	0	40	-1.0	-49.70	324.48	4.29	-45.41
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772632	0	36	-1.0	-56.38	312.11	0.98	-55.40
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=N1	REAL250004772633	0	36	-1.0	-59.39	311.70	2.07	-57.32
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004772634	0	40	-1.0	-50.54	327.80	4.42	-46.12
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004772635	0	35	-1.0	-47.38	295.67	2.11	-45.27
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004772636	0	41	-1.0	-60.32	337.49	4.73	-55.59
COCC1(CC(=O)[N-]S(=O)(=O)CCC(C)C)CC1	REAL250004772637	0	40	-1.0	-48.44	332.60	2.22	-46.22
CC(C)CCS(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004772638	0	36	-1.0	-42.44	319.42	3.67	-38.77
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)CCC(C)C)=N1	REAL250004772639	0	40	-1.0	-49.07	341.32	2.92	-46.15
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004772640	0	36	-1.0	-57.79	310.94	1.90	-55.89
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCC(C)C)N=N1	REAL250004772641	0	36	-1.0	-52.50	320.26	1.16	-51.34
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004772642	0	45	-1.0	-50.27	358.81	5.09	-45.18
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004772643	0	40	-1.0	-54.23	335.73	5.64	-48.59
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004772644	0	34	-1.0	-49.60	301.94	1.92	-47.68
CC(C)CCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004772645	0	36	-1.0	-48.23	312.75	3.21	-45.02
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772646	0	39	-1.0	-49.71	328.68	3.58	-46.13
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772647	0	39	-1.0	-53.52	330.30	4.63	-48.89
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772648	0	39	-1.0	-51.05	328.64	3.57	-47.48
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772649	0	37	-1.0	-52.01	315.99	3.73	-48.28
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004772650	0	42	-1.0	-49.34	331.91	4.31	-45.03
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004772651	0	40	-1.0	-57.67	332.60	3.19	-54.48
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004772652	0	40	-1.0	-50.84	329.08	4.68	-46.16
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004772653	0	41	-1.0	-50.06	322.19	4.41	-45.65
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004772654	0	39	-1.0	-43.62	326.47	4.05	-39.57
CCN1C=CC(CC(=O)[N-]S(=O)(=O)CCC(C)C)=N1	REAL250004772655	0	39	-1.0	-58.06	332.47	2.76	-55.30
CC(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004772656	0	35	-1.0	-51.28	295.68	1.15	-50.13
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004772657	0	43	-1.0	-51.15	345.24	5.20	-45.95
CSCC1(CC(=O)[N-]S(=O)(=O)CCC(C)C)CC1	REAL250004772658	0	40	-1.0	-47.86	341.95	4.28	-43.58
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004772659	0	40	-1.0	-49.97	333.77	3.80	-46.17
CC(=CC(=O)[N-]S(=O)(=O)CCC(C)C)C(C)(C)C	REAL250004772660	0	42	-1.0	-50.25	332.61	4.05	-46.20
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004772661	0	36	-1.0	-56.69	319.56	1.21	-55.48
CC(C)CCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004772662	0	40	-1.0	-53.75	340.42	3.70	-50.05
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004772663	0	37	-1.0	-44.56	321.16	3.98	-40.58
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004772664	0	37	-1.0	-48.89	301.38	3.70	-45.19
CC(=CC(=O)[N-]S(=O)(=O)CCC(C)C)C1=CC=CO1	REAL250004772665	0	37	-1.0	-49.39	318.40	3.47	-45.92
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004772666	0	33	-1.0	-50.78	296.65	2.14	-48.64
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004772667	0	42	-1.0	-53.85	343.36	5.22	-48.63
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004772668	0	40	-1.0	-49.59	318.15	4.26	-45.33
CC(C)CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004772669	0	41	-1.0	-50.48	346.64	3.94	-46.54
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004772670	0	36	-1.0	-52.93	314.51	4.37	-48.56
COC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1CCOC1	REAL250004772671	0	41	-1.0	-50.26	329.52	1.54	-48.72
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004772672	0	36	-1.0	-48.90	314.05	3.63	-45.27
COCCCOCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772673	0	43	-1.0	-46.56	359.60	1.06	-45.50
CC1=C(CC(=O)[N-]S(=O)(=O)CCC(C)C)OC=C1	REAL250004772674	0	36	-1.0	-50.81	310.21	2.91	-47.90
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004772675	0	37	-1.0	-56.29	314.33	2.95	-53.34
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772676	0	41	-1.0	-47.26	335.85	3.97	-43.29
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C(N)=N1	REAL250004772677	0	36	-1.0	-44.97	308.27	0.59	-44.38
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004772678	0	41	-1.0	-60.06	334.63	4.68	-55.38
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004772679	0	40	-1.0	-52.44	335.72	5.65	-46.79
COC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1CCCC1	REAL250004772680	0	43	-1.0	-52.24	337.69	4.15	-48.09
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004772681	0	39	-1.0	-47.88	329.05	3.63	-44.25
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004772682	0	39	-1.0	-50.49	312.34	3.37	-47.12
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772683	0	40	-1.0	-53.52	319.34	3.27	-50.25
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004772684	0	43	-1.0	-48.98	338.91	2.75	-46.23
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004772685	0	36	-1.0	-52.98	315.71	1.28	-51.70
CC(C)CCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004772686	0	33	-1.0	-56.10	296.48	1.68	-54.42
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)CCC(C)C)CC1	REAL250004772687	0	43	-1.0	-49.49	340.23	4.57	-44.92
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004772688	0	43	-1.0	-48.80	350.27	3.00	-45.80
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004772689	0	32	-1.0	-59.43	286.93	1.72	-57.71
CC1=COC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772690	0	33	-1.0	-52.86	288.13	2.10	-50.76
COCC(OC)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772691	0	37	-1.0	-49.16	312.34	0.56	-48.60
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004772692	0	39	-1.0	-47.13	327.73	3.59	-43.54
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004772693	0	34	-1.0	-45.82	303.29	1.66	-44.16
CCCC(OCC)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772694	0	42	-1.0	-51.81	341.67	3.51	-48.30
COC1CC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004772695	0	37	-1.0	-48.65	308.99	1.42	-47.23
CCOC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1CC1	REAL250004772696	0	40	-1.0	-52.12	333.02	3.91	-48.21
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004772697	0	34	-1.0	-51.16	309.09	3.72	-47.44
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004772698	0	42	-1.0	-54.20	346.71	5.46	-48.74
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004772699	0	37	-1.0	-51.96	320.57	2.78	-49.18
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004772700	0	41	-1.0	-46.62	339.06	3.59	-43.03
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004772701	0	32	-1.0	-53.06	292.39	1.30	-51.76
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004772702	0	32	-1.0	-47.51	281.33	-2.24	-49.75
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004772703	0	43	-1.0	-49.98	342.48	4.99	-44.99
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772704	0	39	-1.0	-48.48	328.77	3.32	-45.16
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772705	0	36	-1.0	-48.50	310.82	3.71	-44.79
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772705	1	37	0.0	-44.17	314.24	4.22	-39.95
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1C	REAL250004772706	0	40	-1.0	-53.35	330.55	3.56	-49.79
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004772707	0	33	-1.0	-46.51	300.49	2.20	-44.31
CC1=CC(CC(=O)[N-]S(=O)(=O)CCC(C)C)=CC(C)=C1	REAL250004772708	0	42	-1.0	-50.38	351.72	5.46	-44.92
CCCCC(C(=O)[N-]S(=O)(=O)CCC(C)C)C(C)C	REAL250004772709	0	47	-1.0	-48.50	361.72	5.60	-42.90
COC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1CCC1	REAL250004772710	0	40	-1.0	-50.62	327.94	3.34	-47.28
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004772711	0	35	-1.0	-49.16	294.95	1.29	-47.87
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004772712	0	37	-1.0	-49.38	303.16	3.77	-45.61
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004772713	0	43	-1.0	-49.25	342.44	5.00	-44.25
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004772714	0	33	-1.0	-57.66	305.50	1.71	-55.95
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004772715	0	30	-1.0	-51.02	291.44	2.97	-48.05
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004772716	0	37	-1.0	-49.88	307.55	3.79	-46.09
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004772717	0	38	-1.0	-53.59	327.09	1.41	-52.18
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772718	0	36	-1.0	-52.01	310.89	2.04	-49.97
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004772719	0	30	-1.0	-51.59	291.41	2.91	-48.68
CCC(CC(=O)[N-]S(=O)(=O)CCC(C)C)C(C)(C)C	REAL250004772720	0	47	-1.0	-47.72	350.76	4.47	-43.25
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004772721	0	33	-1.0	-50.40	303.57	2.54	-47.86
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004772722	0	32	-1.0	-49.31	291.41	-1.01	-50.32
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004772723	0	35	-1.0	-52.17	307.73	2.60	-49.57
CCOC(C(=O)[N-]S(=O)(=O)CCC(C)C)C(C)C	REAL250004772724	0	42	-1.0	-51.08	337.35	3.87	-47.21
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)CCC(C)C)C(C)C	REAL250004772725	0	42	-1.0	-46.54	339.55	1.19	-45.35
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004772726	0	39	-1.0	-45.22	314.69	0.80	-44.42
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772727	0	32	-1.0	-46.64	283.01	1.47	-45.17
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772728	0	35	-1.0	-47.01	304.50	2.20	-44.81
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004772729	0	37	-1.0	-49.54	321.28	3.76	-45.78
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004772730	0	38	-1.0	-66.03	322.97	-0.75	-66.78
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772731	0	39	-1.0	-46.03	321.78	0.29	-45.74
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004772732	0	33	-1.0	-53.46	287.40	2.39	-51.07
CC(C)CCS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004772733	0	35	-1.0	-47.64	301.05	0.40	-47.24
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004772734	0	36	-1.0	-60.82	312.19	3.88	-56.94
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004772735	0	38	-1.0	-47.73	324.37	2.80	-44.93
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCC(C)C)S1	REAL250004772736	0	36	-1.0	-51.71	316.44	3.90	-47.81
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004772737	0	40	-1.0	-52.09	318.49	4.26	-47.83
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004772738	0	36	-1.0	-53.47	304.85	3.44	-50.03
CC(C)CCS(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004772739	0	43	-1.0	-51.22	338.30	3.18	-48.04
CC(C)CCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004772740	0	41	-1.0	-49.94	325.97	2.24	-47.70
CSC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=CO1	REAL250004772741	0	34	-1.0	-52.32	313.72	2.67	-49.65
CC(C)CCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004772742	0	33	-1.0	-52.87	304.32	2.57	-50.30
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004772743	0	40	-1.0	-50.71	327.65	4.59	-46.12
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772744	0	40	-1.0	-63.86	331.22	1.95	-61.91
CC(C)CCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004772745	0	37	-1.0	-47.23	307.12	1.28	-45.95
CC(C)CCS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004772746	0	40	-1.0	-50.27	321.40	4.64	-45.63
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004772747	0	40	-1.0	-51.01	322.53	4.21	-46.80
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004772748	0	43	-1.0	-52.70	329.91	4.30	-48.40
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772749	0	39	-1.0	-45.74	320.61	2.89	-42.85
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004772750	0	31	-1.0	-53.31	277.41	0.55	-52.76
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772751	0	36	-1.0	-61.72	309.87	2.05	-59.67
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004772752	0	40	-1.0	-47.00	321.11	1.88	-45.12
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004772753	0	41	-1.0	-49.66	312.50	4.05	-45.61
CCN1C=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C(C)=N1	REAL250004772754	0	39	-1.0	-53.08	330.59	2.68	-50.40
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004772755	0	47	-1.0	-45.04	341.34	4.21	-40.83
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCNC1=O	REAL250004772756	0	40	-1.0	-49.19	319.87	0.55	-48.64
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772757	0	35	-1.0	-55.70	307.53	2.35	-53.35
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772758	0	35	-1.0	-43.80	304.17	2.33	-41.47
CC(C)CCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004772759	0	31	-1.0	-45.85	290.07	1.98	-43.87
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004772760	0	33	-1.0	-49.62	303.51	1.38	-48.24
CCOCCCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772761	0	45	-1.0	-49.50	368.92	3.52	-45.98
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004772762	0	40	-1.0	-56.30	328.94	3.46	-52.84
CC1=CON=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772763	0	32	-1.0	-54.08	282.25	1.35	-52.73
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004772764	0	35	-1.0	-46.58	308.06	4.67	-41.91
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004772765	0	40	-1.0	-50.83	328.51	4.64	-46.19
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1C	REAL250004772766	0	39	-1.0	-52.07	328.28	2.56	-49.51
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004772767	0	40	-1.0	-51.25	343.75	3.68	-47.57
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004772768	0	36	-1.0	-54.72	312.50	1.68	-53.04
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC(C)C)N=C1	REAL250004772769	0	41	-1.0	-54.74	345.28	3.92	-50.82
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004772770	0	41	-1.0	-54.93	324.56	3.11	-51.82
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004772771	0	31	-1.0	-52.31	280.20	-0.87	-53.18
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004772772	0	36	-1.0	-52.02	316.90	1.00	-51.02
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004772773	0	35	-1.0	-51.18	306.32	-0.27	-51.45
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004772774	0	40	-1.0	-63.77	328.28	2.99	-60.78
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772775	0	45	-1.0	-51.73	345.22	4.69	-47.04
CC1=COC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772776	0	33	-1.0	-52.55	290.85	2.15	-50.40
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004772777	0	37	-1.0	-54.64	324.35	4.69	-49.95
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004772778	0	37	-1.0	-48.59	325.24	4.71	-43.88
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004772779	0	36	-1.0	-53.65	311.61	3.62	-50.03
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004772780	0	37	-1.0	-62.64	307.89	0.63	-62.01
CC(C)CCS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004772781	0	36	-1.0	-49.85	304.82	-1.06	-50.91
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)NC=N1	REAL250004772782	0	33	-1.0	-50.23	285.65	1.47	-48.76
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004772783	0	35	-1.0	-59.08	307.64	1.94	-57.14
CCCC(CC)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772784	0	41	-1.0	-48.47	326.49	3.91	-44.56
CC(C)CCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004772785	0	38	-1.0	-51.96	324.36	4.89	-47.07
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004772786	0	41	-1.0	-46.04	326.65	3.66	-42.38
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004772787	0	40	-1.0	-48.72	317.09	4.19	-44.53
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1C	REAL250004772788	0	40	-1.0	-57.82	332.50	4.39	-53.43
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004772789	0	36	-1.0	-50.64	305.63	3.11	-47.53
CC(C)CCS(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004772790	0	43	-1.0	-47.92	340.69	4.01	-43.91
CC(C)CCS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004772791	0	37	-1.0	-47.15	310.05	-0.35	-47.50
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004772792	0	40	-1.0	-48.63	333.40	4.95	-43.68
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772793	0	39	-1.0	-45.60	310.75	3.34	-42.26
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004772794	0	37	-1.0	-52.72	305.70	2.23	-50.49
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004772795	0	41	-1.0	-48.64	333.81	2.99	-45.65
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004772796	0	43	-1.0	-53.43	345.64	3.25	-50.18
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004772797	0	40	-1.0	-50.00	324.81	1.65	-48.35
C=C1CCC(C(=O)[N-]S(=O)(=O)CCC(C)C)CC1	REAL250004772798	0	40	-1.0	-48.74	323.43	4.13	-44.61
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004772799	0	43	-1.0	-48.70	329.49	4.53	-44.17
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004772800	0	40	-1.0	-52.33	330.90	3.59	-48.74
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004772801	0	37	-1.0	-49.76	316.85	3.35	-46.41
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772802	0	35	-1.0	-44.39	304.32	2.32	-42.07
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004772803	0	40	-1.0	-49.76	317.24	2.85	-46.91
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004772804	0	40	-1.0	-50.31	319.09	4.39	-45.92
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772805	0	36	-1.0	-56.48	314.37	2.59	-53.89
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772806	0	41	-1.0	-48.92	325.35	2.32	-46.60
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004772807	0	40	-1.0	-60.64	328.64	-0.30	-60.94
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004772808	0	40	-1.0	-49.91	321.20	4.02	-45.89
C#CCSCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772809	0	32	-1.0	-50.29	299.20	3.00	-47.29
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772810	0	37	-1.0	-55.98	322.16	2.13	-53.85
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004772811	0	31	-1.0	-59.03	278.00	0.85	-58.18
CC(C)CCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004772812	0	36	-1.0	-47.24	297.33	2.69	-44.55
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772813	0	37	-1.0	-59.84	322.89	-0.38	-60.22
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772814	0	40	-1.0	-46.82	330.90	2.49	-44.33
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004772815	0	37	-1.0	-50.05	318.17	2.19	-47.86
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004772816	0	32	-1.0	-47.09	283.89	1.54	-45.55
CC(C)CCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004772817	0	34	-1.0	-45.45	299.84	1.30	-44.15
CC(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004772818	0	37	-1.0	-52.03	304.87	3.73	-48.30
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004772819	0	37	-1.0	-59.30	323.38	4.09	-55.21
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004772820	0	40	-1.0	-48.74	320.89	4.29	-44.45
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004772821	0	39	-1.0	-55.54	321.61	3.79	-51.75
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004772822	0	43	-1.0	-49.11	334.23	4.94	-44.17
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772823	0	37	-1.0	-48.28	323.37	4.55	-43.73
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004772824	0	37	-1.0	-49.92	304.29	3.46	-46.46
CCCCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CC1	REAL250004772825	0	42	-1.0	-51.84	344.79	4.67	-47.17
CC1=CC(CC(=O)[N-]S(=O)(=O)CCC(C)C)=NO1	REAL250004772826	0	35	-1.0	-55.91	305.06	2.32	-53.59
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004772827	0	47	-1.0	-44.26	339.82	4.81	-39.45
CC1=NOC(CC(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772828	0	35	-1.0	-49.50	305.83	2.32	-47.18
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772829	0	39	-1.0	-46.57	320.44	3.71	-42.86
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004772830	0	40	-1.0	-49.38	340.35	3.15	-46.23
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004772831	0	36	-1.0	-58.70	314.41	4.89	-53.81
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004772832	0	40	-1.0	-51.49	336.24	3.22	-48.27
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004772833	0	35	-1.0	-53.82	310.86	2.03	-51.79
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004772834	0	40	-1.0	-49.65	331.01	4.03	-45.62
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004772835	0	38	-1.0	-61.50	321.46	4.25	-57.25
CC1=CC(CCC(=O)[N-]S(=O)(=O)CCC(C)C)=NO1	REAL250004772836	0	38	-1.0	-50.25	327.21	3.05	-47.20
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004772837	0	45	0.0	-39.63	343.49	3.94	-35.69
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004772837	1	45	0.0	-38.43	342.55	3.89	-34.54
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004772837	1	44	-1.0	-51.55	342.42	1.90	-49.65
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772838	0	40	-1.0	-46.57	326.10	2.02	-44.55
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772839	0	42	-1.0	-50.53	342.94	5.19	-45.34
COC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=NC=N1	REAL250004772840	0	35	-1.0	-49.32	309.69	-0.09	-49.41
COC1=NC=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=N1	REAL250004772841	0	35	-1.0	-51.60	309.53	-1.86	-53.46
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004772842	0	35	-1.0	-44.73	308.60	-0.20	-44.93
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004772843	0	38	-1.0	-44.33	312.07	3.12	-41.21
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004772844	0	37	-1.0	-49.95	313.21	1.52	-48.43
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004772845	0	30	-1.0	-45.96	275.39	1.56	-44.40
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004772846	0	39	-1.0	-51.77	316.28	3.77	-48.00
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004772847	0	45	-1.0	-51.70	343.09	4.24	-47.46
CC1=CN=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C(C)=C1	REAL250004772848	0	38	-1.0	-54.85	319.86	2.91	-51.94
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004772849	0	37	-1.0	-49.07	304.06	3.44	-45.63
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004772850	0	40	-1.0	-50.18	316.53	1.41	-48.77
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004772851	0	35	-1.0	-57.88	307.59	1.95	-55.93
CC1=CN=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=C1C	REAL250004772852	0	38	-1.0	-56.73	321.10	2.85	-53.88
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004772853	0	40	-1.0	-60.84	332.11	3.56	-57.28
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004772854	0	40	-1.0	-49.13	337.32	3.80	-45.33
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004772855	0	43	-1.0	-47.39	331.81	2.41	-44.98
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=N1	REAL250004772856	0	37	-1.0	-51.25	325.26	2.67	-48.58
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004772857	0	45	-1.0	-50.55	345.26	4.60	-45.95
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004772858	0	35	-1.0	-60.98	304.94	0.68	-60.30
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772859	0	38	-1.0	-46.39	327.23	3.10	-43.29
CC(C)CCS(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004772860	0	45	-1.0	-50.18	351.83	4.78	-45.40
CC(C)CCS(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004772861	0	47	-1.0	-48.49	358.88	5.54	-42.95
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004772862	0	34	-1.0	-40.22	295.19	0.76	-39.46
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772863	0	36	-1.0	-48.83	308.51	-0.54	-49.37
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCC(C)C)CCC1	REAL250004772864	0	40	-1.0	-46.28	327.03	4.11	-42.17
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004772865	0	34	-1.0	-50.30	311.87	4.00	-46.30
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004772866	0	36	-1.0	-55.28	318.64	-1.38	-56.66
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004772867	0	36	-1.0	-64.46	317.29	-1.56	-66.02
CC(C)CCS(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004772868	0	43	-1.0	-52.24	342.50	3.82	-48.42
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004772869	0	39	-1.0	-46.35	331.83	4.17	-42.18
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)N=C1F	REAL250004772870	0	35	-1.0	-53.18	309.15	2.23	-50.95
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004772871	0	38	-1.0	-49.74	310.77	1.98	-47.76
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004772872	0	42	-1.0	-48.07	342.03	4.63	-43.44
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004772873	0	43	-1.0	-49.63	336.86	2.43	-47.20
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004772874	0	37	-1.0	-50.17	321.17	1.77	-48.40
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004772875	0	43	-1.0	-51.30	340.50	4.99	-46.31
COC1CCCC1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772876	0	40	-1.0	-54.46	324.17	2.31	-52.15
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004772877	0	40	-1.0	-49.49	313.45	4.13	-45.36
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004772878	0	39	-1.0	-54.53	330.45	3.09	-51.44
CCC1=NC(C(=O)[N-]S(=O)(=O)CCC(C)C)=CS1	REAL250004772879	0	35	-1.0	-55.00	315.67	1.84	-53.16
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004772880	0	43	-1.0	-49.17	334.48	4.95	-44.22
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004772881	0	43	-1.0	-47.82	334.85	4.79	-43.03
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004772882	0	38	-1.0	-50.79	309.41	2.07	-48.72
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004772883	0	43	-1.0	-52.34	338.17	4.70	-47.64
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004772884	0	36	-1.0	-50.86	313.72	2.88	-47.98
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004772885	0	37	-1.0	-53.23	322.36	3.87	-49.36
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004772886	0	39	-1.0	-48.14	318.35	3.84	-44.30
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004772887	0	33	-1.0	-53.06	280.07	2.52	-50.54
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004772888	0	41	-1.0	-52.62	324.29	4.77	-47.85
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004772889	0	43	-1.0	-50.41	336.91	4.76	-45.65
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772890	0	42	-1.0	-51.73	342.28	5.64	-46.09
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004772891	0	36	-1.0	-69.35	311.39	3.06	-66.29
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004772892	0	37	-1.0	-51.54	318.84	4.64	-46.90
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004772893	0	37	-1.0	-50.05	325.25	4.71	-45.34
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004772894	0	43	-1.0	-49.73	329.44	4.69	-45.04
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772895	0	35	-1.0	-48.02	305.04	2.10	-45.92
COC1(CC(=O)[N-]S(=O)(=O)CCC(C)C)CC1	REAL250004772896	0	37	-1.0	-51.97	309.55	2.64	-49.33
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004772897	0	43	-1.0	-48.94	336.48	4.98	-43.96
CC1=NSC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772898	0	32	-1.0	-46.96	294.27	1.69	-45.27
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004772899	0	36	-1.0	-66.79	313.06	4.66	-62.13
CCOCCOCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772900	0	43	-1.0	-48.09	359.90	1.42	-46.67
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004772901	0	33	-1.0	-50.24	287.38	2.74	-47.50
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004772902	0	41	-1.0	-54.04	337.47	2.91	-51.13
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004772903	0	35	-1.0	-43.67	294.32	2.44	-41.23
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004772904	0	40	-1.0	-54.13	324.44	0.02	-54.11
CC1=CSC(CC(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772905	0	36	-1.0	-48.36	320.77	3.91	-44.45
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004772906	0	35	-1.0	-51.96	294.96	2.29	-49.67
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004772907	0	36	-1.0	-50.74	303.33	3.30	-47.44
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004772908	0	37	-1.0	-44.56	321.16	3.98	-40.58
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004772909	0	40	-1.0	-53.77	330.32	5.55	-48.22
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004772910	0	33	-1.0	-49.99	306.47	2.00	-47.99
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=C1C	REAL250004772911	0	40	-1.0	-52.63	335.99	3.61	-49.02
COC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=CS1	REAL250004772912	0	34	-1.0	-58.40	307.60	2.78	-55.62
CC(C)CCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004772913	0	37	-1.0	-48.44	317.63	3.99	-44.45
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772914	0	39	-1.0	-47.93	326.32	3.92	-44.01
CC(C)CCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004772915	0	39	-1.0	-48.86	326.28	1.42	-47.44
CC(C)CCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004772916	0	34	-1.0	-49.86	299.49	2.32	-47.54
CC(C)CCS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004772917	0	33	-1.0	-50.87	303.04	1.82	-49.05
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004772918	0	43	-1.0	-46.53	337.20	2.55	-43.98
CCC(C(=O)[N-]S(=O)(=O)CCC(C)C)C(C)C	REAL250004772919	0	41	-1.0	-48.37	319.15	4.06	-44.31
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772920	0	40	-1.0	-52.38	334.23	5.44	-46.94
CC(C)CCS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004772921	0	34	-1.0	-50.53	310.38	2.02	-48.51
CC(=CC(=O)[N-]S(=O)(=O)CCC(C)C)C(C)C	REAL250004772922	0	39	-1.0	-49.74	316.58	3.64	-46.10
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004772923	0	35	-1.0	-46.65	305.29	2.33	-44.32
CC(C)CCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004772924	0	38	-1.0	-50.87	312.72	2.06	-48.81
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004772925	0	39	-1.0	-49.87	331.86	3.74	-46.13
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=C(C)O1	REAL250004772926	0	39	-1.0	-52.47	330.66	3.82	-48.65
CCC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C(C)O1	REAL250004772927	0	39	-1.0	-51.62	330.66	3.82	-47.80
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772928	0	41	-1.0	-55.70	332.27	3.66	-52.04
CC(C)CCS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004772929	0	37	-1.0	-45.11	309.79	1.22	-43.89
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004772930	0	40	-1.0	-58.23	341.69	3.26	-54.97
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772931	0	47	-1.0	-47.94	361.35	4.89	-43.05
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)OC=N1	REAL250004772932	0	35	-1.0	-49.69	303.12	-0.54	-50.23
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)N=CS1	REAL250004772933	0	32	-1.0	-53.99	289.28	1.12	-52.87
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004772934	0	42	-1.0	-50.46	331.30	3.86	-46.60
CSC(C(=O)[N-]S(=O)(=O)CCC(C)C)C(C)C	REAL250004772935	0	39	-1.0	-46.93	327.96	3.55	-43.38
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004772936	0	33	-1.0	-49.53	282.26	2.54	-46.99
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=CC(C)=N1	REAL250004772937	0	38	-1.0	-50.01	324.90	3.00	-47.01
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004772938	0	39	-1.0	-49.87	310.83	3.30	-46.57
COCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCCO1	REAL250004772939	0	41	-1.0	-53.45	337.09	0.66	-52.79
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772940	0	37	-1.0	-58.18	313.65	2.77	-55.41
C#CC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCCC1	REAL250004772941	0	38	-1.0	-50.90	317.09	3.95	-46.95
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004772942	0	37	-1.0	-61.40	310.76	3.09	-58.31
CC(C)CCS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004772943	0	36	-1.0	-43.57	309.22	1.93	-41.64
CC(C)CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004772944	0	43	-1.0	-51.79	331.50	4.49	-47.30
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004772945	0	35	-1.0	-48.91	308.56	3.95	-44.96
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004772946	0	41	-1.0	-49.98	318.96	2.16	-47.82
CCC(CCOC)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772947	0	42	-1.0	-48.91	338.67	2.20	-46.71
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004772948	0	36	-1.0	-49.27	309.17	1.65	-47.62
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004772949	0	36	-1.0	-45.50	313.86	2.69	-42.81
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)N=CS1	REAL250004772950	0	35	-1.0	-54.43	310.76	1.88	-52.55
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)CCO1	REAL250004772951	0	35	-1.0	-49.67	293.55	1.78	-47.89
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=N1	REAL250004772952	0	39	-1.0	-58.95	333.19	2.82	-56.13
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004772953	0	35	-1.0	-42.72	303.53	2.81	-39.91
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772954	0	37	-1.0	-54.19	311.56	4.36	-49.83
CC(C)CCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004772955	0	39	-1.0	-52.66	323.09	3.67	-48.99
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004772956	0	37	-1.0	-43.77	313.87	3.88	-39.89
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004772957	0	40	-1.0	-54.06	332.47	4.14	-49.92
CC(C)CCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004772958	0	33	-1.0	-48.44	286.57	-2.02	-50.46
CC(C)CCS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004772959	0	39	-1.0	-48.06	316.13	-2.93	-50.99
CC(C)CCS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004772960	0	37	-1.0	-49.11	311.70	-0.35	-49.46
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004772961	0	38	-1.0	-46.28	326.52	4.10	-42.18
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004772962	0	41	-1.0	-49.38	330.84	2.26	-47.12
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004772963	0	39	-1.0	-57.36	327.90	3.52	-53.84
CC(C)CCS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004772964	0	40	-1.0	-55.47	331.01	4.12	-51.35
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004772965	0	45	-1.0	-49.98	349.12	4.68	-45.30
CC(C)CCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004772966	0	31	-1.0	-49.40	279.22	0.32	-49.08
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004772967	0	43	-1.0	-50.65	337.10	4.72	-45.93
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004772968	0	39	-1.0	-56.65	332.17	3.67	-52.98
CC(C)=CCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772969	0	39	-1.0	-47.95	322.60	3.92	-44.03
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772970	0	36	-1.0	-55.47	309.16	2.16	-53.31
CC(=O)OCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772971	0	38	-1.0	-49.69	327.40	2.89	-46.80
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004772972	0	36	-1.0	-56.75	318.28	2.21	-54.54
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004772973	0	38	-1.0	-44.97	314.00	2.62	-42.35
CCCC(CC)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772974	0	44	-1.0	-48.49	344.88	4.51	-43.98
CC(C)CCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004772975	0	34	-1.0	-48.58	304.88	3.55	-45.03
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772976	0	38	-1.0	-43.91	333.16	-0.25	-44.16
COCC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)OC=C1	REAL250004772977	0	37	-1.0	-51.06	321.20	1.26	-49.80
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004772978	0	44	-1.0	-47.02	316.68	5.80	-41.22
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004772979	0	36	-1.0	-50.40	311.06	1.02	-49.38
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004772980	0	35	-1.0	-48.43	300.60	-1.51	-49.94
CC1=CNC(CCC(=O)[N-]S(=O)(=O)CCC(C)C)=N1	REAL250004772981	0	39	-1.0	-50.45	331.62	2.21	-48.24
CC(C)CCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004772982	0	41	-1.0	-50.15	336.44	1.65	-48.50
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004772983	0	33	-1.0	-51.09	296.86	1.16	-49.93
CC(C)CCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004772984	0	36	-1.0	-46.94	305.95	3.17	-43.77
CC(C)CCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004772985	0	36	-1.0	-47.11	308.78	3.52	-43.59
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004772986	0	31	-1.0	-52.09	294.79	1.34	-50.75
CC(C)CCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004772987	0	32	-1.0	-47.48	281.28	-2.24	-49.72
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004772988	0	32	-1.0	-47.53	281.33	-2.25	-49.78
CCC(CC(=O)[N-]S(=O)(=O)CCC(C)C)C1CC1	REAL250004772989	0	42	-1.0	-47.32	334.38	4.53	-42.79
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772990	0	37	-1.0	-51.75	310.26	4.06	-47.69
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004772991	0	38	-1.0	-50.05	321.65	-0.51	-50.56
CC(C)CCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004772992	0	37	-1.0	-46.01	314.79	1.97	-44.04
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004772993	0	37	-1.0	-50.64	319.33	0.30	-50.34
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004772994	0	35	-1.0	-50.19	311.20	2.95	-47.24
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004772995	0	35	-1.0	-46.57	306.92	-0.68	-47.25
CC(C)CCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004772996	0	42	-1.0	-47.51	338.84	4.50	-43.01
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004772997	0	41	-1.0	-52.89	331.53	2.47	-50.42
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004772998	0	40	-1.0	-50.34	331.30	5.18	-45.16
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004772999	0	36	-1.0	-55.49	299.09	3.02	-52.47
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004773000	0	42	-1.0	-50.91	331.87	4.17	-46.74
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C(C)=CO1	REAL250004773001	0	39	-1.0	-54.57	334.29	3.66	-50.91
CC(C)CCS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004773002	0	43	-1.0	-52.81	332.45	4.61	-48.20
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773003	0	45	-1.0	-45.70	349.99	2.50	-43.20
CCSC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773004	0	36	-1.0	-50.39	311.87	3.04	-47.35
CC(C)CCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004773005	0	38	-1.0	-52.11	313.90	1.04	-51.07
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004773006	0	41	-1.0	-45.08	325.84	3.51	-41.57
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004773007	0	42	-1.0	-49.92	333.12	4.17	-45.75
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004773008	0	35	-1.0	-45.55	298.07	2.70	-42.85
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C(C)C=N1	REAL250004773009	0	38	-1.0	-48.37	319.50	2.99	-45.38
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004773010	0	40	-1.0	-54.39	329.25	3.02	-51.37
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004773011	0	39	-1.0	-51.88	327.06	3.63	-48.25
CC(C)CCS(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004773012	0	43	-1.0	-53.44	340.56	3.05	-50.39
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C(C)=N1	REAL250004773013	0	40	-1.0	-44.99	336.23	2.71	-42.28
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=NC(C)=N1	REAL250004773014	0	37	-1.0	-51.03	320.89	2.01	-49.02
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=NS1	REAL250004773015	0	32	-1.0	-45.14	289.67	1.92	-43.22
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004773016	0	35	-1.0	-51.58	311.06	1.29	-50.29
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004773017	0	32	-1.0	-40.74	294.22	1.75	-38.99
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004773018	0	40	-1.0	-51.06	328.47	5.46	-45.60
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004773019	0	34	-1.0	-66.08	311.15	1.80	-64.28
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004773020	0	38	-1.0	-56.12	322.36	3.40	-52.72
CC(C)CCS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004773021	0	41	-1.0	-47.75	325.91	2.34	-45.41
CCN1C=NC(C(=O)[N-]S(=O)(=O)CCC(C)C)=N1	REAL250004773022	0	35	-1.0	-62.26	306.69	2.69	-59.57
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004773023	0	34	-1.0	-48.36	306.63	2.30	-46.06
CC(C)CCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004773024	0	38	-1.0	-46.93	313.81	3.21	-43.72
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773025	0	33	-1.0	-45.92	300.23	3.01	-42.91
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004773026	0	42	-1.0	-49.12	335.54	4.50	-44.62
CC(C)CCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004773027	0	42	-1.0	-47.96	340.12	4.78	-43.18
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004773028	0	42	0.0	-53.21	330.02	3.48	-49.73
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004773028	1	42	0.0	-53.19	330.02	3.47	-49.72
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004773029	0	39	-1.0	-44.34	327.61	4.21	-40.13
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004773030	0	35	-1.0	-50.83	308.84	0.82	-50.01
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773031	0	42	-1.0	-45.94	331.25	4.05	-41.89
CCC(CC(=O)[N-]S(=O)(=O)CCC(C)C)OC	REAL250004773032	0	39	-1.0	-49.03	318.13	2.19	-46.84
CCC(CC(=O)[N-]S(=O)(=O)CCC(C)C)C1CCC1	REAL250004773033	0	45	-1.0	-48.57	348.73	4.98	-43.59
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773034	0	39	-1.0	-50.68	331.55	3.39	-47.29
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773035	0	39	-1.0	-49.39	331.70	3.43	-45.96
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004773036	0	43	-1.0	-50.42	328.59	4.49	-45.93
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004773037	0	38	-1.0	-42.93	314.45	2.57	-40.36
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004773038	0	39	-1.0	-50.37	321.26	3.93	-46.44
CCCC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)OC=N1	REAL250004773039	0	38	-1.0	-50.14	324.62	0.24	-49.90
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CCC(C)C)=N1	REAL250004773040	0	38	-1.0	-55.55	320.02	2.88	-52.67
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004773041	0	36	-1.0	-59.37	310.31	1.75	-57.62
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004773042	0	38	-1.0	-47.87	314.84	1.59	-46.28
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004773043	0	41	-1.0	-52.99	321.10	2.28	-50.71
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004773044	0	35	-1.0	-51.77	293.03	1.10	-50.67
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004773045	0	37	-1.0	-48.82	302.91	3.59	-45.23
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004773046	0	35	-1.0	-48.46	299.54	2.30	-46.16
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004773047	0	35	-1.0	-58.70	306.61	2.20	-56.50
C#CCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCCC1	REAL250004773048	0	41	-1.0	-51.87	334.33	5.17	-46.70
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004773049	0	37	-1.0	-46.23	315.63	1.51	-44.72
CC(C)CCS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004773050	0	36	-1.0	-45.50	312.59	4.22	-41.28
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773051	0	39	-1.0	-54.13	333.85	3.67	-50.46
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773052	0	36	-1.0	-51.31	315.04	3.78	-47.53
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004773053	0	42	-1.0	-49.75	337.39	4.40	-45.35
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=NNC1=O	REAL250004773054	0	35	-1.0	-44.49	307.04	-0.40	-44.89
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004773055	0	35	-1.0	-61.85	308.47	1.76	-60.09
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004773056	0	34	-1.0	-47.01	298.54	2.14	-44.87
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004773057	0	36	-1.0	-41.50	306.36	2.55	-38.95
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004773058	0	37	-1.0	-51.54	318.84	4.64	-46.90
COC(=O)C1(C(=O)[N-]S(=O)(=O)CCC(C)C)CC1C	REAL250004773059	0	39	-1.0	-48.40	327.91	3.43	-44.97
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773060	0	36	-1.0	-43.54	318.71	2.66	-40.88
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004773061	0	38	-1.0	-52.49	325.81	5.22	-47.27
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004773062	0	38	-1.0	-51.74	314.81	1.63	-50.11
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004773063	0	41	-1.0	-50.79	331.78	3.20	-47.59
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004773064	0	36	-1.0	-49.52	301.89	3.08	-46.44
CCSCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773065	0	33	-1.0	-49.22	293.43	2.47	-46.75
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004773066	0	35	-1.0	-64.41	304.68	2.38	-62.03
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773067	0	45	-1.0	-49.69	353.37	4.65	-45.04
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004773068	0	37	-1.0	-53.16	306.28	2.40	-50.76
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004773069	0	35	-1.0	-56.13	306.64	4.71	-51.42
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004773070	0	41	-1.0	-47.46	330.85	2.61	-44.85
CC(C)CCS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004773071	0	39	-1.0	-48.35	315.95	2.02	-46.33
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004773072	0	35	-1.0	-54.77	313.79	4.74	-50.03
CC(C)CCS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004773073	0	41	-1.0	-48.97	320.19	2.09	-46.88
CC(C)CCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004773074	0	38	-1.0	-52.64	309.25	1.68	-50.96
CC(C)CCS(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004773075	0	41	-1.0	-48.90	330.59	2.18	-46.72
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004773076	0	37	-1.0	-49.18	314.35	3.89	-45.29
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004773077	0	37	-1.0	-45.21	314.80	3.29	-41.92
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004773079	0	42	-1.0	-50.25	347.24	5.32	-44.93
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004773080	0	40	-1.0	-48.68	320.76	4.30	-44.38
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004773081	0	39	-1.0	-46.59	325.19	3.87	-42.72
COCCOCC=CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773082	0	41	-1.0	-54.06	351.32	1.03	-53.03
CC1=CCC(C(=O)[N-]S(=O)(=O)CCC(C)C)CC1	REAL250004773083	0	40	-1.0	-49.01	323.75	4.21	-44.80
CC[C@H](CC(=O)[N-]S(=O)(=O)CCC(C)C)C(C)C	REAL250004773084	0	44	-1.0	-48.14	337.26	4.13	-44.01
CC1=C(CC(=O)[N-]S(=O)(=O)CCC(C)C)SC=C1	REAL250004773085	0	36	-1.0	-48.60	318.30	3.82	-44.78
CC(C)CCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004773086	0	37	-1.0	-49.43	302.50	3.83	-45.60
CCC(C(=O)[N-]S(=O)(=O)CCC(C)C)N1C=NC=N1	REAL250004773087	0	38	-1.0	-43.59	320.82	3.93	-39.66
C#CCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCOC1	REAL250004773088	0	39	-1.0	-47.88	323.92	2.53	-45.35
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004773089	0	38	-1.0	-52.14	319.06	2.02	-50.12
CCC=CC=CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773090	0	37	-1.0	-50.45	318.74	3.96	-46.49
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004773091	0	36	-1.0	-51.22	313.67	3.33	-47.89
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773092	0	40	-1.0	-49.29	331.24	2.08	-47.21
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004773093	0	37	-1.0	-48.75	304.94	3.66	-45.09
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004773094	0	39	-1.0	-51.09	324.37	3.59	-47.50
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004773095	0	39	-1.0	-50.65	319.04	2.91	-47.74
CC(C)CCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004773096	0	38	-1.0	-48.80	319.98	3.62	-45.18
CCN1N=NC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1C	REAL250004773097	0	38	-1.0	-53.73	324.29	1.10	-52.63
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004773098	0	33	-1.0	-49.56	287.77	0.68	-48.88
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773099	0	34	-1.0	-50.09	299.78	0.56	-49.53
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004773100	0	39	-1.0	-48.02	330.64	4.11	-43.91
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004773101	0	35	-1.0	-49.33	303.28	0.45	-48.88
CC(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004773102	0	34	-1.0	-52.97	294.47	3.24	-49.73
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004773103	0	31	-1.0	-51.83	284.43	0.91	-50.92
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004773104	0	40	-1.0	-48.37	330.73	4.30	-44.07
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004773105	0	43	-1.0	-47.09	329.69	2.22	-44.87
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004773106	0	35	-1.0	-48.06	303.88	4.84	-43.22
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004773107	0	37	-1.0	-51.19	315.27	2.59	-48.60
CC1=NN(CC(=O)[N-]S(=O)(=O)CCC(C)C)N=N1	REAL250004773108	0	34	-1.0	-50.67	301.21	0.18	-50.49
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004773109	0	36	-1.0	-54.87	313.71	3.90	-50.97
CCN1N=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=C1C	REAL250004773110	0	39	-1.0	-60.10	331.52	2.56	-57.54
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004773111	0	40	-1.0	-49.14	320.79	4.44	-44.70
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773112	0	40	-1.0	-54.29	333.04	5.13	-49.16
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004773113	0	35	-1.0	-49.67	308.37	2.04	-47.63
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004773114	0	43	-1.0	-49.15	345.58	5.07	-44.08
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004773115	0	40	-1.0	-47.71	330.38	2.70	-45.01
CC(C)CCS(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004773116	0	37	-1.0	-52.51	322.62	1.70	-50.81
C=CC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCC1	REAL250004773117	0	37	-1.0	-50.97	303.96	3.73	-47.24
CC(C)CCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004773118	0	38	-1.0	-48.50	308.95	1.56	-46.94
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004773119	0	45	-1.0	-50.39	346.27	4.67	-45.72
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004773120	0	37	-1.0	-51.48	307.52	3.75	-47.73
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004773121	0	36	-1.0	-49.24	313.88	2.91	-46.33
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004773122	0	39	-1.0	-52.36	325.88	3.43	-48.93
CC(C)CCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004773123	0	31	-1.0	-49.27	277.50	1.47	-47.80
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004773124	0	40	-1.0	-46.32	321.49	1.76	-44.56
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004773125	0	37	-1.0	-50.53	298.18	3.54	-46.99
CC(C)CCS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004773126	0	39	-1.0	-44.76	316.30	-0.22	-44.98
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004773127	0	35	-1.0	-56.02	303.86	2.32	-53.70
CC(C)CCS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004773128	0	40	-1.0	-53.04	325.53	2.69	-50.35
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=NN1C	REAL250004773129	0	36	-1.0	-59.92	309.71	1.69	-58.23
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CCC(C)C)C2	REAL250004773130	0	41	-1.0	-48.95	338.04	4.82	-44.13
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004773131	0	37	-1.0	-53.13	307.73	3.62	-49.51
CC(C)CCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004773132	0	43	-1.0	-49.59	332.45	4.65	-44.94
CCCOCCCC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773133	0	42	-1.0	-49.32	347.42	2.75	-46.57
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004773134	0	34	-1.0	-47.73	303.30	2.92	-44.81
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004773135	0	47	-1.0	-48.19	354.06	4.60	-43.59
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC(C)C)C[C@@H]12	REAL250004773136	0	38	-1.0	-55.39	321.25	2.13	-53.26
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004773137	0	43	-1.0	-47.63	336.83	2.46	-45.17
CC(C)CCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004773138	0	37	-1.0	-50.10	315.67	3.84	-46.26
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004773139	0	37	-1.0	-54.99	316.63	3.57	-51.42
CC(C)CCS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004773140	0	40	-1.0	-48.86	316.13	2.72	-46.14
CC(C)CCS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004773141	0	37	-1.0	-58.66	310.45	3.23	-55.43
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004773142	0	35	-1.0	-50.78	306.50	2.28	-48.50
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004773143	0	40	-1.0	-48.87	329.17	4.60	-44.27
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004773144	0	39	-1.0	-50.22	331.84	2.25	-47.97
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773145	0	44	-1.0	-48.86	344.45	4.37	-44.49
CC(C)CCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004773146	0	40	-1.0	-48.98	324.09	4.00	-44.98
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004773147	0	43	-1.0	-51.02	347.31	4.96	-46.06
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004773148	0	43	-1.0	-51.55	336.52	4.66	-46.89
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004773149	0	30	-1.0	-47.21	272.41	2.09	-45.12
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004773150	0	30	-1.0	-47.17	272.41	2.09	-45.08
CC(C)CCS(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004773151	0	41	-1.0	-50.27	331.59	2.30	-47.97
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004773152	0	36	-1.0	-56.73	310.92	4.14	-52.59
CC(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004773153	0	37	-1.0	-52.06	308.84	3.80	-48.26
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=C1C#N	REAL250004773154	0	36	-1.0	-45.04	321.70	2.63	-42.41
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004773155	0	33	-1.0	-54.68	287.26	2.37	-52.31
CC(C)CCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004773156	0	36	-1.0	-47.51	301.33	3.21	-44.30
CC(C)CCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004773157	0	37	-1.0	-45.02	305.84	1.19	-43.83
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004773158	0	43	-1.0	-54.04	343.51	3.71	-50.33
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004773159	0	41	-1.0	-53.57	331.66	3.38	-50.19
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004773160	0	40	-1.0	-51.10	331.10	4.38	-46.72
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004773161	0	35	-1.0	-46.65	307.95	2.12	-44.53
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004773162	0	35	-1.0	-47.66	293.11	0.95	-46.71
COC1=CN=NC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1	REAL250004773163	0	35	-1.0	-52.39	307.18	-0.17	-52.56
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004773164	0	36	-1.0	-48.08	312.89	3.48	-44.60
CC(C)CCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004773165	0	40	-1.0	-45.58	326.25	0.18	-45.40
CC(C)CCS(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004773166	0	42	-1.0	-49.75	335.15	4.20	-45.55
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004773167	0	37	-1.0	-51.09	301.42	1.07	-50.02
CC(C)CCS(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004773168	0	43	-1.0	-48.80	344.67	2.68	-46.12
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004773169	0	41	-1.0	-48.06	325.36	3.26	-44.80
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004773170	0	38	-1.0	-45.15	326.74	1.48	-43.67
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004773171	0	41	-1.0	-54.59	333.12	3.58	-51.01
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004773172	0	45	-1.0	-48.99	341.56	4.74	-44.25
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004773173	0	37	-1.0	-55.53	314.06	4.90	-50.63
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004773174	0	33	-1.0	-47.35	286.43	2.85	-44.50
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004773175	0	35	-1.0	-58.40	308.92	4.55	-53.85
CC1=NNC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1Cl	REAL250004773176	0	33	-1.0	-45.60	304.49	0.94	-44.66
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004773177	0	33	-1.0	-40.92	297.74	1.69	-39.23
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004773178	0	41	-1.0	-49.09	327.43	2.28	-46.81
CC(C)CCS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004773179	0	39	-1.0	-49.56	324.91	3.22	-46.34
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004773180	0	43	-1.0	-50.85	343.91	5.09	-45.76
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004773181	0	40	-1.0	-50.33	319.13	4.00	-46.33
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004773182	0	38	-1.0	-53.63	320.00	2.82	-50.81
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004773183	0	40	-1.0	-46.66	331.36	4.12	-42.54
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004773184	0	40	-1.0	-50.68	319.66	4.46	-46.22
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004773185	0	39	-1.0	-49.38	325.24	4.18	-45.20
CC(C)CCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004773186	0	38	-1.0	-47.62	314.40	3.24	-44.38
COC1CC(CCC(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004773187	0	43	-1.0	-50.06	352.09	2.95	-47.11
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)CCC(C)C)=NO1	REAL250004773188	0	38	-1.0	-53.56	324.02	2.91	-50.65
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004773189	0	40	-1.0	-48.67	332.28	2.48	-46.19
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004773189	1	40	-1.0	-48.67	332.28	2.48	-46.19
CC(C)CCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004773190	0	35	-1.0	-48.00	307.13	1.26	-46.74
CC(C)CCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004773191	0	32	-1.0	-53.27	283.87	3.01	-50.26
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004773192	0	40	-1.0	-44.96	326.01	-0.11	-45.07
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=CS1	REAL250004773193	0	36	-1.0	-51.03	316.10	3.90	-47.13
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004773194	0	42	0.0	-55.80	334.02	3.61	-52.19
CC(C)CCS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004773195	0	40	-1.0	-46.48	323.86	1.99	-44.49
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004773196	0	38	-1.0	-49.19	313.15	2.92	-46.27
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004773197	0	38	-1.0	-44.85	322.00	3.84	-41.01
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004773198	0	40	-1.0	-43.59	325.48	0.25	-43.34
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004773199	0	38	-1.0	-49.55	316.34	0.08	-49.47
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004773200	0	43	-1.0	-47.03	339.78	2.55	-44.48
CC(C)CCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004773201	0	30	-1.0	-47.97	286.33	2.07	-45.90
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)SC(F)=C1	REAL250004773202	0	33	-1.0	-45.37	301.01	3.23	-42.14
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004773203	0	39	-1.0	-46.66	324.25	4.01	-42.65
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004773204	0	39	-1.0	-55.81	331.83	3.75	-52.06
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004773205	0	41	-1.0	-47.36	341.65	3.64	-43.72
CC(C)CCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004773206	0	38	-1.0	-51.56	306.47	4.09	-47.47
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004773207	0	40	-1.0	-47.36	333.83	4.43	-42.93
CC(C)CCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004773208	0	37	-1.0	-50.46	310.90	3.87	-46.59
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=CN1C	REAL250004773209	0	37	-1.0	-60.29	314.88	3.55	-56.74
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004773210	0	45	0.0	-50.48	347.67	4.13	-46.35
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004773210	1	45	0.0	-50.48	347.67	4.13	-46.35
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004773211	0	40	-1.0	-51.22	336.81	5.50	-45.72
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)O1	REAL250004773212	0	32	-1.0	-49.81	285.65	-1.10	-50.91
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1Cl	REAL250004773213	0	26	-1.0	-42.85	271.64	2.44	-40.41
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1Cl	REAL250004773214	0	29	-1.0	-42.79	287.85	2.94	-39.85
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004773215	0	29	-1.0	-43.36	290.81	2.96	-40.40
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004773216	0	29	-1.0	-43.35	293.01	3.11	-40.24
CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004773217	0	22	-1.0	-40.99	240.81	0.84	-40.15
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004773218	0	28	-1.0	-41.67	281.66	2.32	-39.35
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004773219	0	28	-1.0	-41.42	282.62	2.42	-39.00
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1Cl	REAL250004773220	0	29	-1.0	-41.93	292.05	3.19	-38.74
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004773221	0	29	-1.0	-41.02	295.43	2.98	-38.04
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004773222	0	29	-1.0	-43.50	295.79	3.02	-40.48
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004773223	0	29	-1.0	-44.53	291.55	3.02	-41.51
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C(Cl)=C2)CC1	REAL250004773224	0	29	-1.0	-43.35	291.34	3.11	-40.24
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004773225	0	29	-1.0	-43.35	293.02	3.11	-40.24
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004773226	0	29	-1.0	-43.33	293.01	3.11	-40.22
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004773227	0	25	-1.0	-41.18	261.12	1.65	-39.53
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004773228	0	29	-1.0	-43.35	293.02	3.11	-40.24
CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(C(F)(F)F)=C1	REAL250004773229	0	24	-1.0	-41.07	248.93	1.10	-39.97
CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(C(F)(F)F)=C1	REAL250004773230	0	27	-1.0	-41.33	269.24	1.91	-39.42
CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1C(F)(F)F	REAL250004773231	0	24	-1.0	-44.35	236.87	1.82	-42.53
CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1C(F)(F)F	REAL250004773232	0	27	-1.0	-44.41	257.16	2.64	-41.77
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=CC=C(Cl)O1	REAL250004773233	0	24	-1.0	-53.89	257.84	-0.13	-54.02
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=N1	REAL250004773234	0	31	-1.0	-61.19	294.37	0.31	-60.88
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773235	0	30	-1.0	-53.65	292.89	1.63	-52.02
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CCOCC1	REAL250004773236	0	31	-1.0	-55.38	274.73	-0.96	-56.34
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=CC=C(F)C(F)=C1	REAL250004773237	0	27	-1.0	-50.55	271.83	1.43	-49.12
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004773238	0	30	-1.0	-59.42	289.64	1.63	-57.79
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004773239	0	31	-1.0	-59.25	295.23	1.48	-57.77
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CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C(C)S1	REAL250004773244	0	30	-1.0	-58.39	289.10	1.73	-56.66
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=C1	REAL250004773245	0	33	-1.0	-56.14	302.15	2.63	-53.51
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=C1F	REAL250004773246	0	30	-1.0	-56.35	285.06	2.08	-54.27
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=N1	REAL250004773247	0	30	-1.0	-53.58	285.47	-1.92	-55.50
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)SC=C1	REAL250004773255	0	27	-1.0	-57.54	267.22	0.91	-56.63
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)S1	REAL250004773256	0	27	-1.0	-58.57	271.35	1.08	-57.49
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COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=C1	REAL250004773259	0	31	-1.0	-58.03	287.77	0.68	-57.35
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=CO1	REAL250004773266	0	27	-1.0	-58.33	259.87	0.00	-58.33
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COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004773270	0	31	-1.0	-61.56	287.85	0.66	-60.90
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CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773273	0	30	-1.0	-58.68	275.17	2.00	-56.68
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004773274	0	33	-1.0	-59.26	296.58	2.66	-56.60
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CC(C)=C1	REAL250004773275	0	33	-1.0	-60.89	301.17	2.68	-58.21
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773276	0	36	-1.0	-54.88	306.44	2.34	-52.54
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CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773280	0	32	-1.0	-52.89	274.69	0.81	-52.08
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=NN1C	REAL250004773282	0	30	-1.0	-58.74	279.07	-0.53	-59.27
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004773283	0	33	-1.0	-52.44	304.38	-0.26	-52.70
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CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=C1	REAL250004773285	0	33	-1.0	-59.29	301.24	2.81	-56.48
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C(C)=C1	REAL250004773286	0	33	-1.0	-58.81	295.79	2.71	-56.10
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CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004773288	0	30	-1.0	-60.35	279.77	2.03	-58.32
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=C1C	REAL250004773289	0	33	-1.0	-60.92	297.51	2.51	-58.41
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CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773291	0	32	-1.0	-54.49	282.06	0.99	-53.50
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)S1	REAL250004773292	0	29	-1.0	-56.49	283.47	-0.25	-56.74
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=N1	REAL250004773293	0	27	-1.0	-57.96	263.54	-1.02	-58.98
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CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773296	0	33	-1.0	-56.27	297.50	2.45	-53.82
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N#CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773298	0	25	-1.0	-56.54	265.38	-0.01	-56.55
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773299	0	28	-1.0	-59.17	263.20	1.15	-58.02
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773300	0	28	-1.0	-50.31	271.00	-3.98	-54.29
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773301	0	27	-1.0	-56.37	263.11	-0.07	-56.44
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773302	0	30	-1.0	-52.41	287.70	1.05	-51.36
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004773303	0	30	-1.0	-59.79	284.18	0.86	-58.93
CN1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1=O	REAL250004773304	0	34	-1.0	-55.34	299.28	-0.51	-55.85
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=CC1=O	REAL250004773305	0	30	-1.0	-52.65	283.60	0.10	-52.55
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=NN1C	REAL250004773306	0	33	-1.0	-59.34	301.40	0.20	-59.14
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004773307	0	30	-1.0	-52.73	282.88	-1.04	-53.77
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773308	0	34	-1.0	-56.79	298.65	0.06	-56.73
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CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773310	0	29	-1.0	-52.73	275.61	0.61	-52.12
O=C(COC1CCCCC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773311	0	37	-1.0	-57.44	317.21	1.98	-55.46
COCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773312	0	30	-1.0	-55.83	276.67	-1.24	-57.07
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773313	0	30	-1.0	-57.33	276.30	-0.04	-57.37
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773314	0	33	-1.0	-55.72	298.53	-0.27	-55.99
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773315	0	33	-1.0	-52.82	297.30	-0.29	-53.11
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773316	0	31	-1.0	-60.24	292.01	-1.08	-61.32
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773317	0	28	-1.0	-64.14	263.72	-0.18	-64.32
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CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773319	0	31	-1.0	-55.25	293.88	0.05	-55.20
O=C(COCC1CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773320	0	31	-1.0	-57.31	286.98	0.90	-56.41
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=C1	REAL250004773321	0	30	-1.0	-59.73	279.77	2.04	-57.69
O=C(CC1CCCC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773322	0	33	-1.0	-55.32	283.93	1.60	-53.72
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1C	REAL250004773323	0	33	-1.0	-59.41	291.24	2.58	-56.83
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773324	0	27	-1.0	-54.05	270.71	0.90	-53.15
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773325	0	38	-1.0	-54.04	319.31	3.00	-51.04
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773326	0	32	-1.0	-53.93	276.31	1.45	-52.48
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773327	0	35	-1.0	-54.12	307.49	2.03	-52.09
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773328	0	30	-1.0	-61.23	282.29	-2.75	-63.98
O=C(CC1CCCO1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773329	0	31	-1.0	-60.69	276.83	0.03	-60.66
COCCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773330	0	31	-1.0	-53.77	299.70	-0.68	-54.45
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773331	0	31	-1.0	-54.63	286.82	-0.36	-54.99
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773332	0	28	-1.0	-50.16	265.51	-0.04	-50.20
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773333	0	31	-1.0	-50.21	283.54	0.71	-49.50
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773334	0	30	-1.0	-53.06	280.43	-2.56	-55.62
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004773335	0	27	-1.0	-59.83	262.70	0.07	-59.76
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773336	0	28	-1.0	-55.13	278.84	0.81	-54.32
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)OC=C1	REAL250004773337	0	27	-1.0	-59.72	258.67	-0.07	-59.79
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C(C)O1	REAL250004773338	0	33	-1.0	-61.85	304.32	1.41	-60.44
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)N1C	REAL250004773339	0	31	-1.0	-60.12	281.72	1.68	-58.44
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004773340	0	31	-1.0	-60.57	296.36	-0.86	-61.43
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773341	0	30	-1.0	-55.68	281.57	2.07	-53.61
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=CC(C2CC2)=NN1	REAL250004773342	0	31	-1.0	-52.96	291.35	-0.27	-53.23
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)CC(C)(C)C	REAL250004773343	0	41	-1.0	-54.79	329.97	2.55	-52.24
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C(C)N1C	REAL250004773344	0	34	-1.0	-65.94	303.52	1.80	-64.14
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773345	0	30	-1.0	-54.62	282.88	0.87	-53.75
O=C(CCC1=CC=CS1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773346	0	30	-1.0	-53.84	292.37	1.85	-51.99
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773347	0	29	-1.0	-53.97	279.47	0.10	-53.87
O=C(COC1CCCC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773348	0	34	-1.0	-57.79	300.00	1.39	-56.40
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773349	0	33	-1.0	-52.77	301.03	-1.75	-54.52
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773350	0	30	-1.0	-54.39	283.14	-0.07	-54.46
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773351	0	30	-1.0	-63.51	278.48	-1.06	-64.57
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773352	0	30	-1.0	-55.84	283.52	0.93	-54.91
CCCCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773353	0	33	-1.0	-54.89	309.03	1.83	-53.06
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CC1=CC(OCC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=NO1	REAL250004773355	0	30	-1.0	-59.21	290.26	-1.24	-60.45
CSCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773356	0	27	-1.0	-52.07	266.23	0.16	-51.91
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773357	0	33	-1.0	-56.22	300.90	1.36	-54.86
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773358	0	32	-1.0	-55.19	297.88	0.72	-54.47
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773359	0	36	-1.0	-51.97	318.12	-1.29	-53.26
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773360	0	32	-1.0	-54.03	300.95	0.84	-53.19
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC1(Cl)Cl	REAL250004773361	0	24	-1.0	-51.71	264.23	0.78	-50.93
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)S1	REAL250004773362	0	30	-1.0	-58.35	292.87	1.87	-56.48
CCCCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773363	0	41	-1.0	-54.30	350.49	3.59	-50.71
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773364	0	31	-1.0	-65.40	285.68	1.94	-63.46
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773365	0	38	-1.0	-53.98	328.99	2.81	-51.17
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004773366	0	33	-1.0	-52.86	301.71	-0.49	-53.35
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773367	0	30	-1.0	-55.18	287.53	1.05	-54.13
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250004773368	0	31	-1.0	-56.82	278.33	1.71	-55.11
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CC=N1	REAL250004773369	0	30	-1.0	-55.69	286.49	-1.99	-57.68
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=CC=NC(Cl)=C1	REAL250004773370	0	26	-1.0	-51.77	271.17	-0.05	-51.82
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CN1	REAL250004773371	0	29	-1.0	-67.35	281.90	-4.14	-71.49
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773372	0	35	-1.0	-57.50	305.17	3.01	-54.49
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773373	0	31	-1.0	-58.48	276.16	1.57	-56.91
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004773374	0	30	-1.0	-53.71	280.01	0.03	-53.68
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=N1	REAL250004773375	0	33	-1.0	-56.69	305.73	0.49	-56.20
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773376	0	29	-1.0	-54.44	286.93	-0.12	-54.56
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773377	0	33	-1.0	-57.51	297.38	0.80	-56.71
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773378	0	36	-1.0	-57.70	317.90	1.44	-56.26
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773379	0	33	-1.0	-56.60	294.01	1.77	-54.83
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)S1	REAL250004773380	0	30	-1.0	-55.42	292.85	1.87	-53.55
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)SC=C1	REAL250004773381	0	30	-1.0	-57.98	286.94	1.69	-56.29
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773382	0	26	-1.0	-69.33	263.03	-4.04	-73.37
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773383	0	34	-1.0	-57.82	306.97	1.62	-56.20
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250004773384	0	33	-1.0	-54.28	288.61	1.79	-52.49
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773385	0	39	-1.0	-55.59	310.99	2.48	-53.11
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773386	0	30	-1.0	-57.11	275.57	0.06	-57.05
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773387	0	37	-1.0	-54.31	319.17	3.23	-51.08
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)S1	REAL250004773388	0	29	-1.0	-56.20	287.94	-0.12	-56.32
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773389	0	31	-1.0	-56.24	290.39	0.63	-55.61
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C(=O)N1	REAL250004773390	0	30	-1.0	-74.52	283.33	-0.86	-75.38
COCCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773391	0	34	-1.0	-54.52	310.65	-1.78	-56.30
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CNC(=O)C1	REAL250004773392	0	28	-1.0	-51.74	261.27	-3.45	-55.19
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773393	0	30	-1.0	-56.64	277.57	0.07	-56.57
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773394	0	36	-1.0	-57.13	319.29	1.53	-55.60
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773395	0	36	-1.0	-56.34	316.64	1.36	-54.98
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773396	0	33	-1.0	-53.78	298.17	-0.46	-54.24
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773397	0	34	-1.0	-57.15	310.61	1.32	-55.83
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)S1	REAL250004773398	0	26	-1.0	-56.63	266.46	-0.87	-57.50
O=C(C=CC1=CSC=N1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773399	0	27	-1.0	-60.74	277.10	-0.35	-61.09
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773400	0	30	-1.0	-56.89	275.52	-0.17	-57.06
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773401	0	27	-1.0	-52.99	258.07	-0.54	-53.53
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1(C(F)(F)F)CC1	REAL250004773402	0	27	-1.0	-53.08	266.35	1.04	-52.04
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=N1	REAL250004773403	0	30	-1.0	-57.93	283.55	-0.24	-58.17
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773404	0	33	-1.0	-54.02	301.82	0.88	-53.14
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004773405	0	33	-1.0	-56.41	302.15	2.61	-53.80
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773406	0	32	-1.0	-56.15	275.38	0.66	-55.49
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CCCCCC1	REAL250004773407	0	36	-1.0	-55.91	293.68	1.93	-53.98
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773408	0	30	-1.0	-56.21	273.53	-0.40	-56.61
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=CC=CC(F)=C1F	REAL250004773409	0	27	-1.0	-61.86	269.22	1.50	-60.36
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCOCC1	REAL250004773410	0	34	-1.0	-54.60	287.75	-0.50	-55.10
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004773411	0	39	-1.0	-55.09	322.18	2.80	-52.29
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773412	0	35	-1.0	-54.11	299.45	1.71	-52.40
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773413	0	38	-1.0	-54.20	316.61	2.22	-51.98
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004773414	0	30	-1.0	-63.69	285.09	2.05	-61.64
O=C(CCN1CCCC1=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773415	0	34	-1.0	-61.96	307.56	-0.03	-61.99
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CCCOC1	REAL250004773416	0	31	-1.0	-53.61	273.92	-0.89	-54.50
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=CSC=N1	REAL250004773417	0	23	-1.0	-61.72	244.07	-1.84	-63.56
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773418	0	37	-1.0	-56.63	305.43	2.53	-54.10
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773419	0	30	-1.0	-57.67	272.51	1.10	-56.57
O=C(CCCN1C=CC=N1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773420	0	33	-1.0	-61.21	305.40	0.67	-60.54
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)N=CO1	REAL250004773421	0	26	-1.0	-60.42	253.61	-3.41	-63.83
COC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)SC=C1	REAL250004773422	0	28	-1.0	-65.98	278.52	0.56	-65.42
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC1	REAL250004773423	0	33	-1.0	-56.86	283.89	1.32	-55.54
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1=O	REAL250004773424	0	30	-1.0	-77.71	282.49	0.42	-77.29
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=COC=N1	REAL250004773425	0	23	-1.0	-60.24	235.62	-4.23	-64.47
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773426	0	31	-1.0	-56.74	293.13	-3.35	-60.09
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773427	0	34	-1.0	-55.83	296.63	2.18	-53.65
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773428	0	38	-1.0	-54.63	318.95	2.21	-52.42
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C(C)C	REAL250004773429	0	38	-1.0	-54.90	305.36	1.83	-53.07
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773430	0	30	-1.0	-52.45	274.12	-1.27	-53.72
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773431	0	28	-1.0	-56.63	268.98	-0.16	-56.79
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CC=C1F	REAL250004773432	0	30	-1.0	-53.80	285.82	2.01	-51.79
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773433	0	35	-1.0	-57.09	309.55	0.41	-56.68
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773434	0	30	-1.0	-58.82	280.90	-0.36	-59.18
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004773435	0	28	-1.0	-57.17	284.16	0.42	-56.75
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=N1	REAL250004773436	0	30	-1.0	-58.01	285.06	-0.15	-58.16
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=N1	REAL250004773437	0	29	-1.0	-50.26	281.14	-4.00	-54.26
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773438	0	33	-1.0	-56.40	299.07	0.85	-55.55
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004773439	0	34	-1.0	-53.04	302.01	-1.09	-54.13
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773440	0	34	-1.0	-53.94	292.41	-0.21	-54.15
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773441	0	29	-1.0	-56.50	286.45	-0.22	-56.72
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773442	0	30	-1.0	-52.52	283.88	0.77	-51.75
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773443	0	36	-1.0	-64.60	324.10	-1.14	-65.74
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC2=CC=CC=C21	REAL250004773444	0	31	-1.0	-57.68	286.77	2.44	-55.24
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004773445	0	36	-1.0	-56.76	297.22	1.94	-54.82
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773446	0	30	-1.0	-54.41	273.85	1.30	-53.11
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)N=CO1	REAL250004773447	0	32	-1.0	-61.62	295.10	-2.00	-63.62
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773448	0	41	-1.0	-54.58	335.05	3.00	-51.58
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773449	0	32	-1.0	-54.40	276.07	0.78	-53.62
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CCSCC1	REAL250004773450	0	31	-1.0	-52.66	283.06	1.19	-51.47
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=N1	REAL250004773451	0	33	-1.0	-65.93	302.22	0.38	-65.55
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004773452	0	39	-1.0	-55.40	314.39	2.63	-52.77
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C(C)(C)C	REAL250004773453	0	35	-1.0	-53.58	287.97	1.15	-52.43
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773454	0	39	-1.0	-56.67	322.96	2.94	-53.73
O=C(CCC1CCCCO1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773455	0	37	-1.0	-56.14	316.74	0.89	-55.25
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773456	0	37	-1.0	-58.20	317.05	2.00	-56.20
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773457	0	30	-1.0	-58.02	267.95	-0.55	-58.57
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC2CCC1O2	REAL250004773458	0	32	-1.0	-60.14	279.66	-0.64	-60.78
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773459	0	32	-1.0	-55.15	281.67	0.98	-54.17
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)N=NN1C	REAL250004773460	0	29	-1.0	-61.32	273.39	-1.97	-63.29
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1=CC=CS1	REAL250004773461	0	30	-1.0	-55.11	289.65	1.67	-53.44
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773462	0	35	-1.0	-54.73	297.45	1.43	-53.30
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC=CC1	REAL250004773463	0	28	-1.0	-55.39	256.27	0.74	-54.65
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1=CSC=C1	REAL250004773464	0	30	-1.0	-54.75	288.74	1.50	-53.25
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CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1=CC=CO1	REAL250004773471	0	30	-1.0	-57.91	281.57	1.16	-56.75
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CC1CCC(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004773474	0	37	-1.0	-56.59	319.90	0.84	-55.75
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773475	0	35	-1.0	-53.10	288.92	1.29	-51.81
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CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773481	0	41	-1.0	-53.86	342.45	3.28	-50.58
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCCC1	REAL250004773482	0	36	-1.0	-56.20	301.72	2.04	-54.16
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C(F)=C1	REAL250004773483	0	30	-1.0	-63.10	285.08	2.06	-61.04
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004773484	0	30	-1.0	-57.82	274.35	0.89	-56.93
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CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1=CN(C)N=C1	REAL250004773494	0	33	-1.0	-59.89	302.47	0.28	-59.61
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CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773497	0	38	-1.0	-55.07	310.01	1.93	-53.14
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CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773499	0	29	-1.0	-62.39	270.24	0.13	-62.26
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004773500	0	33	-1.0	-57.78	285.24	1.21	-56.57
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CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004773514	0	33	-1.0	-58.34	295.90	1.66	-56.68
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773515	0	38	-1.0	-57.74	308.03	1.56	-56.18
COCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004773516	0	37	-1.0	-58.01	319.12	0.25	-57.76
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CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)COC1	REAL250004773522	0	31	-1.0	-57.10	275.94	-1.12	-58.22
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CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004773526	0	39	-1.0	-56.07	317.65	2.35	-53.72
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773527	0	33	-1.0	-58.51	292.62	2.78	-55.73
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CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=N1	REAL250004773529	0	31	-1.0	-51.42	294.49	-1.70	-53.12
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773530	0	29	-1.0	-55.62	269.63	0.22	-55.40
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773531	0	33	-1.0	-56.35	284.92	1.60	-54.75
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CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773533	0	35	-1.0	-54.89	295.99	1.55	-53.34
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CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004773535	0	36	-1.0	-58.64	306.94	1.96	-56.68
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)CC	REAL250004773536	0	33	-1.0	-56.39	291.27	1.71	-54.68
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004773537	0	29	-1.0	-56.59	274.79	0.23	-56.36
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004773538	0	36	-1.0	-55.18	304.47	2.22	-52.96
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004773539	0	34	-1.0	-58.14	297.00	2.20	-55.94
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004773540	0	33	-1.0	-57.76	285.74	1.37	-56.39
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CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004773543	0	30	-1.0	-55.93	267.20	0.85	-55.08
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004773544	0	30	-1.0	-60.90	282.32	0.68	-60.22
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773545	0	32	-1.0	-52.28	292.54	0.28	-52.00
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CSC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773547	0	25	-1.0	-55.75	257.16	-0.18	-55.93
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004773548	0	34	-1.0	-59.83	300.03	1.06	-58.77
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC1	REAL250004773549	0	36	-1.0	-55.31	298.26	2.59	-52.72
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004773550	0	39	-1.0	-56.28	316.45	2.68	-53.60
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1F	REAL250004773551	0	30	-1.0	-64.43	283.23	2.07	-62.36
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773552	0	32	-1.0	-62.48	288.22	0.85	-61.63
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CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773554	0	30	-1.0	-56.14	267.85	0.97	-55.17
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)N=C1	REAL250004773555	0	29	-1.0	-62.62	275.65	0.10	-62.52
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004773556	0	30	-1.0	-57.64	283.41	0.90	-56.74
CCCC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C(C)C	REAL250004773557	0	38	-1.0	-54.04	314.08	2.83	-51.21
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773558	0	34	-1.0	-59.53	303.74	2.64	-56.89
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773559	0	30	-1.0	-62.76	283.38	-0.68	-63.44
CN(CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C(=O)C1CC1	REAL250004773560	0	34	-1.0	-63.33	309.34	0.56	-62.77
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773561	0	38	-1.0	-54.28	319.24	3.00	-51.28
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCCC1	REAL250004773562	0	39	-1.0	-54.12	308.52	2.47	-51.65
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COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773564	0	33	-1.0	-53.01	293.53	-0.68	-53.69
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCOCC1	REAL250004773565	0	37	-1.0	-54.68	308.14	0.30	-54.38
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CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004773567	0	33	-1.0	-54.49	306.43	1.57	-52.92
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773568	0	30	-1.0	-56.54	281.28	0.78	-55.76
COCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004773569	0	34	-1.0	-57.20	308.08	-0.06	-57.26
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)N=N1	REAL250004773570	0	32	-1.0	-59.66	300.80	-0.84	-60.50
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773571	0	30	-1.0	-52.60	280.78	2.10	-50.50
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773572	0	30	-1.0	-56.19	280.54	0.99	-55.20
CC1(OCC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004773573	0	34	-1.0	-58.43	297.92	1.12	-57.31
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CCCCO1	REAL250004773574	0	31	-1.0	-58.57	275.75	0.30	-58.27
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004773575	0	31	-1.0	-58.75	275.74	1.56	-57.19
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CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773689	0	37	-1.0	-66.20	319.97	1.33	-64.87
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773690	0	36	-1.0	-55.73	304.82	2.19	-53.54
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1=CC=CC=C1	REAL250004773691	0	33	-1.0	-56.36	297.68	2.48	-53.88
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CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004773697	0	34	-1.0	-56.83	289.90	1.22	-55.61
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CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773699	0	39	-1.0	-56.09	318.02	2.66	-53.43
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773700	0	38	-1.0	-57.12	313.59	1.85	-55.27
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CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773702	0	35	-1.0	-55.09	303.17	1.76	-53.33
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773703	0	26	-1.0	-49.00	252.32	-1.90	-50.90
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COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773705	0	33	-1.0	-57.64	284.05	0.20	-57.44
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CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773709	0	30	-1.0	-46.35	273.98	0.43	-45.92
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773710	0	33	-1.0	-58.61	286.38	0.05	-58.56
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CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)[NH+](C)C	REAL250004773712	0	38	0.0	-43.37	302.48	1.50	-41.87
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)N(C)C	REAL250004773712	1	37	-1.0	-56.12	307.72	-0.27	-56.39
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=CO1	REAL250004773713	0	30	-1.0	-58.80	280.60	0.83	-57.97
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=CN1C	REAL250004773716	0	31	-1.0	-65.07	282.73	1.33	-63.74
CC1COCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773717	0	34	-1.0	-55.22	290.55	-0.34	-55.56
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=NS1	REAL250004773718	0	26	-1.0	-60.60	265.30	-0.49	-61.09
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=CO1	REAL250004773719	0	33	-1.0	-59.57	300.59	1.46	-58.11
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004773720	0	32	-1.0	-56.56	296.27	0.99	-55.57
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CSC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004773723	0	31	-1.0	-55.13	290.04	1.34	-53.79
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004773724	0	29	-1.0	-53.32	285.90	-0.08	-53.40
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CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773726	0	35	-1.0	-52.16	307.56	1.30	-50.86
O=C(CCC(F)F)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773727	0	26	-1.0	-53.27	255.66	-0.05	-53.32
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773728	0	30	-1.0	-58.12	272.91	0.97	-57.15
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COC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250004773731	0	31	-1.0	-57.14	285.83	0.61	-56.53
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CC=N1	REAL250004773732	0	29	-1.0	-55.11	275.90	0.14	-54.97
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C(F)F	REAL250004773733	0	29	-1.0	-51.15	271.55	0.30	-50.85
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COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC1	REAL250004773735	0	34	-1.0	-56.38	291.05	-0.27	-56.65
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CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773737	0	36	-1.0	-55.54	308.63	1.67	-53.87
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=N1	REAL250004773738	0	29	-1.0	-54.88	281.23	-3.92	-58.80
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CSC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004773741	0	28	-1.0	-54.59	275.91	0.87	-53.72
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773742	0	35	-1.0	-54.56	300.29	1.64	-52.92
CCOC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC1	REAL250004773743	0	37	-1.0	-57.03	312.95	0.68	-56.35
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CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773745	0	34	-1.0	-53.12	298.80	-0.18	-53.30
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773746	0	31	-1.0	-55.50	285.87	-0.73	-56.23
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773747	0	41	-1.0	-54.07	341.23	2.94	-51.13
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004773748	0	33	-1.0	-56.33	287.75	1.35	-54.98
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CS1	REAL250004773749	0	27	-1.0	-59.01	272.15	0.97	-58.04
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1C	REAL250004773750	0	30	-1.0	-59.92	280.05	0.62	-59.30
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COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004773752	0	34	-1.0	-59.32	298.03	0.34	-58.98
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CO1	REAL250004773753	0	32	-1.0	-59.67	300.59	-1.96	-61.63
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=N1	REAL250004773754	0	26	-1.0	-57.41	257.12	-2.61	-60.02
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773755	0	30	-1.0	-60.75	284.95	0.69	-60.06
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)OC=C1	REAL250004773756	0	33	-1.0	-61.15	299.58	1.27	-59.88
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773757	0	33	-1.0	-52.99	301.71	1.16	-51.83
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC=CCC1	REAL250004773758	0	34	-1.0	-55.52	291.89	1.71	-53.81
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=CS1	REAL250004773759	0	27	-1.0	-57.58	266.48	0.99	-56.59
CN1N=CC(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=N1	REAL250004773760	0	32	-1.0	-56.12	299.00	-1.08	-57.20
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CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773763	0	30	-1.0	-56.79	274.03	1.19	-55.60
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC1(F)F	REAL250004773764	0	24	-1.0	-54.47	244.24	-0.09	-54.56
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CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCC1	REAL250004773766	0	36	-1.0	-57.29	299.91	1.85	-55.44
O=C(CSC(F)F)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773767	0	24	-1.0	-53.07	256.93	-0.19	-53.26
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773768	0	36	-1.0	-56.86	314.78	2.52	-54.34
O=C(CCC1CCC(=O)N1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773769	0	34	-1.0	-59.15	304.46	-1.56	-60.71
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1C	REAL250004773770	0	39	-1.0	-56.36	313.90	2.35	-54.01
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773771	0	32	-1.0	-56.61	288.21	-0.43	-57.04
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773772	0	35	-1.0	-54.49	303.56	1.76	-52.73
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773773	0	39	-1.0	-57.71	327.38	2.92	-54.79
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CS1	REAL250004773774	0	25	-1.0	-53.40	270.93	0.70	-52.70
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=NSC=C1	REAL250004773775	0	23	-1.0	-59.99	243.35	-1.30	-61.29
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773776	0	36	-1.0	-57.46	305.41	2.12	-55.34
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773777	0	29	-1.0	-58.90	282.08	0.51	-58.39
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773778	0	30	-1.0	-56.70	272.51	0.99	-55.71
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O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=NN2CCCC2=C1	REAL250004773780	0	31	-1.0	-68.71	286.06	-0.15	-68.86
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773781	0	36	-1.0	-57.13	297.54	2.20	-54.93
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=C(C#N)N1	REAL250004773782	0	29	-1.0	-54.56	284.61	-0.06	-54.62
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CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773785	0	32	-1.0	-61.44	284.97	0.73	-60.71
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CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=N1	REAL250004773787	0	33	-1.0	-59.95	304.96	0.45	-59.50
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=NN1C	REAL250004773788	0	33	-1.0	-58.71	301.02	0.15	-58.56
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COC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004773790	0	37	-1.0	-55.29	308.82	0.35	-54.94
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=N1	REAL250004773791	0	29	-1.0	-57.55	278.93	-1.77	-59.32
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773792	0	32	-1.0	-61.42	297.16	-4.11	-65.53
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CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773794	0	30	-1.0	-56.16	268.56	1.19	-54.97
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C(C)(F)F	REAL250004773795	0	29	-1.0	-60.05	269.60	0.37	-59.68
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773796	0	29	-1.0	-49.34	274.13	-1.04	-50.38
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773797	0	27	-1.0	-57.15	263.85	0.21	-56.94
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=N1	REAL250004773798	0	32	-1.0	-58.29	297.52	-1.19	-59.48
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CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=N1	REAL250004773910	0	33	-1.0	-64.43	304.31	0.58	-63.85
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CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C(C)(C)C	REAL250004773916	0	36	-1.0	-57.26	305.51	1.87	-55.39
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CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1=CC=CO1	REAL250004773919	0	31	-1.0	-56.46	290.17	1.35	-55.11
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CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)OC=C1	REAL250004773923	0	30	-1.0	-57.22	282.04	0.72	-56.50
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CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773925	0	35	-1.0	-54.20	308.23	1.77	-52.43
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C(N)=N1	REAL250004773926	0	30	-1.0	-51.30	280.43	-1.54	-52.84
COC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCCC1	REAL250004773927	0	37	-1.0	-57.93	316.96	1.79	-56.14
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773928	0	33	-1.0	-54.36	300.91	1.45	-52.91
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773929	0	33	-1.0	-56.84	286.31	1.18	-55.66
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773930	0	34	-1.0	-59.87	291.06	1.22	-58.65
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCCO1	REAL250004773931	0	37	-1.0	-56.01	310.75	0.60	-55.41
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CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004773933	0	30	-1.0	-53.49	283.93	1.09	-52.40
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CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773935	0	30	-1.0	-56.70	277.68	1.06	-55.64
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004773936	0	37	-1.0	-56.19	312.53	2.30	-53.89
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773937	0	37	-1.0	-55.45	322.10	0.82	-54.63
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CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773939	0	27	-1.0	-58.95	260.73	-0.12	-59.07
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773940	0	31	-1.0	-54.45	288.45	-1.70	-56.15
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1=CC=CO1	REAL250004773941	0	33	-1.0	-53.89	300.34	1.40	-52.49
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773942	0	36	-1.0	-56.83	318.94	1.57	-55.26
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004773943	0	31	-1.0	-55.26	280.85	-0.77	-56.03
CCOC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250004773944	0	34	-1.0	-58.56	303.03	1.57	-56.99
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CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773950	0	33	-1.0	-53.14	298.56	1.18	-51.96
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CCOC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004773952	0	34	-1.0	-56.71	298.74	-0.05	-56.76
CCCCC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C(C)C	REAL250004773953	0	41	-1.0	-54.42	335.57	3.60	-50.82
COC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCC1	REAL250004773954	0	34	-1.0	-57.26	299.78	1.28	-55.98
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CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773960	0	30	-1.0	-58.07	282.73	-0.14	-58.21
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C(C)(C)C	REAL250004773961	0	41	-1.0	-54.77	322.59	2.36	-52.41
CCOC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C(C)C	REAL250004773962	0	36	-1.0	-56.84	309.48	1.68	-55.16
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C(C)C	REAL250004773963	0	36	-1.0	-51.38	308.77	-0.76	-52.14
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773964	0	33	-1.0	-52.11	291.96	-1.28	-53.39
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773965	0	26	-1.0	-52.27	254.83	-0.68	-52.95
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773966	0	29	-1.0	-52.67	276.34	0.04	-52.63
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NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004773968	0	32	-1.0	-72.01	295.51	-2.82	-74.83
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773969	0	33	-1.0	-52.85	294.38	-1.93	-54.78
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CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773971	0	29	-1.0	-52.68	272.87	-1.81	-54.49
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773972	0	32	-1.0	-53.26	296.20	0.63	-52.63
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)S1	REAL250004773973	0	30	-1.0	-58.52	288.29	1.75	-56.77
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CC1OC(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1C	REAL250004773976	0	37	-1.0	-55.54	308.43	0.21	-55.33
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CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773978	0	33	-1.0	-58.51	289.80	0.38	-58.13
CSC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CO1	REAL250004773979	0	28	-1.0	-57.51	286.32	0.41	-57.10
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CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773981	0	34	-1.0	-71.90	302.40	-0.28	-72.18
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CC1C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1C1CC1	REAL250004773983	0	34	-1.0	-57.76	302.96	2.49	-55.27
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC2CCC1C2	REAL250004773985	0	37	-1.0	-59.04	301.43	2.22	-56.82
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773986	0	33	-1.0	-52.40	293.21	0.66	-51.74
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CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C(C)O1	REAL250004773989	0	34	-1.0	-53.37	297.69	-0.22	-53.59
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CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C(C)=N1	REAL250004773991	0	33	-1.0	-58.54	303.19	0.46	-58.08
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C(C)C(C)(C)C	REAL250004773992	0	41	-1.0	-55.09	317.41	2.08	-53.01
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CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCNC1=O	REAL250004773994	0	34	-1.0	-57.24	291.64	-1.66	-58.90
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CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773996	0	29	-1.0	-50.00	276.01	0.19	-49.81
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CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004773999	0	34	-1.0	-57.69	300.35	2.45	-55.24
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1C	REAL250004774000	0	33	-1.0	-58.75	300.89	0.34	-58.41
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CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004774008	0	27	-1.0	-59.28	262.68	-0.06	-59.34
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)NC=N1	REAL250004774011	0	27	-1.0	-56.06	258.26	-0.74	-56.80
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CC1CN(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004774013	0	36	-1.0	-58.12	313.09	-1.57	-59.69
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004774014	0	35	-1.0	-54.09	297.81	2.22	-51.87
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CC(C)OC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004774019	0	37	-1.0	-55.41	316.02	0.94	-54.47
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CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=CS1	REAL250004774351	0	30	-1.0	-58.06	287.93	1.76	-56.30
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004774352	0	36	0.0	-61.46	306.05	1.43	-60.03
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004774353	0	32	-1.0	-55.27	285.15	0.78	-54.49
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC2CC2C1	REAL250004774354	0	32	-1.0	-51.97	294.70	1.61	-50.36
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004774355	0	26	-1.0	-58.36	261.86	-0.20	-58.56
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004774356	0	26	-1.0	-57.82	254.11	0.92	-56.90
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1CC(=O)N1	REAL250004774357	0	25	-1.0	-53.25	245.98	-4.73	-57.98
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004774358	0	34	-1.0	-51.47	300.04	-2.26	-53.73
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004774359	0	32	-1.0	-55.72	287.92	-2.03	-57.75
CC1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C(C)O1	REAL250004774360	0	37	-1.0	-53.32	311.60	0.38	-52.94
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=COC(Cl)=C1	REAL250004774361	0	24	-1.0	-53.14	258.93	-0.18	-53.32
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1C2C3CC1CC32	REAL250004774362	0	32	-1.0	-58.27	279.07	1.85	-56.42
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004774363	0	31	-1.0	-57.09	282.73	1.68	-55.41
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CN1C	REAL250004774364	0	31	-1.0	-66.36	286.72	1.34	-65.02
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004774365	0	39	0.0	-56.69	319.50	1.95	-54.74
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004774365	1	39	0.0	-56.69	319.50	1.95	-54.74
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004774366	0	26	-1.0	-56.36	257.49	-3.30	-59.66
CC(=O)[N-]S(=O)(=O)C1=CC=C(S(C)(=O)=O)C=C1	REAL250004774367	0	27	-1.0	-53.55	265.29	-2.44	-55.99
CCC(=O)[N-]S(=O)(=O)C1=CC=C(S(C)(=O)=O)C=C1	REAL250004774368	0	30	-1.0	-53.82	285.60	-1.63	-55.45
CN(C)C(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004774369	0	35	-1.0	-60.29	307.22	1.50	-58.79
CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004774370	0	31	-1.0	-57.25	278.33	-0.06	-57.31
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004774371	0	37	-1.0	-59.33	318.00	1.34	-57.99
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004774372	0	37	-1.0	-58.90	318.94	1.44	-57.46
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004774373	0	34	-1.0	-58.75	297.03	0.70	-58.05
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004774374	0	31	-1.0	-45.15	301.24	0.75	-44.40
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004774375	0	38	-1.0	-46.87	317.36	-0.03	-46.90
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004774376	0	35	-1.0	-48.77	322.61	2.64	-46.13
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004774377	0	43	-1.0	-46.39	343.99	3.07	-43.32
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCOC(C)C)C=C1	REAL250004774378	0	40	-1.0	-47.22	345.55	3.50	-43.72
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004774379	0	41	-1.0	-48.44	330.15	2.68	-45.76
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004774380	0	34	-1.0	-45.17	308.17	2.31	-42.86
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004774381	0	33	-1.0	-47.73	296.74	0.48	-47.25
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004774382	0	34	-1.0	-45.66	314.37	1.94	-43.72
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004774383	0	31	-1.0	-49.95	284.18	0.15	-49.80
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)SC=C1	REAL250004774384	0	34	-1.0	-48.51	309.85	1.81	-46.70
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)S1	REAL250004774385	0	34	-1.0	-49.65	314.75	1.96	-47.69
CC(C)OCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004774386	0	35	-1.0	-49.81	316.71	1.52	-48.29
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004774387	0	34	-1.0	-54.74	306.32	2.30	-52.44
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004774388	0	34	-1.0	-50.73	301.77	2.24	-48.49
CC(C)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774389	0	36	-1.0	-45.14	302.35	1.18	-43.96
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004774390	0	40	-1.0	-46.10	345.54	3.63	-42.47
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004774391	0	40	-1.0	-47.06	326.31	2.40	-44.66
CCCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774392	0	39	-1.0	-45.50	328.63	2.17	-43.33
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004774393	0	31	-1.0	-49.59	292.93	1.12	-48.47
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)C=CO1	REAL250004774394	0	34	-1.0	-49.27	302.51	0.90	-48.37
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004774395	0	38	-1.0	-47.54	319.50	2.35	-45.19
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004774396	0	31	-1.0	-50.59	284.51	0.15	-50.44
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004774397	0	35	-1.0	-44.75	322.57	2.65	-42.10
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004774398	0	37	-1.0	-47.03	307.19	1.72	-45.31
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774399	0	37	-1.0	-49.60	317.82	2.86	-46.74
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CCOC(C)C)=C1	REAL250004774400	0	40	-1.0	-50.04	339.21	3.53	-46.51
CC1=CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=CC(C)=C1	REAL250004774401	0	40	-1.0	-51.88	344.57	3.56	-48.32
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004774402	0	43	-1.0	-45.67	350.74	3.25	-42.42
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004774403	0	34	-1.0	-48.79	308.18	2.31	-46.48
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004774404	0	31	-1.0	-48.75	292.95	1.17	-47.58
CC(C)OCCS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004774405	0	39	-1.0	-44.01	317.32	1.64	-42.37
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)C=NN1C	REAL250004774406	0	37	-1.0	-50.07	321.71	0.39	-49.68
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=N1	REAL250004774407	0	36	-1.0	-54.05	319.21	0.96	-53.09
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)C=C1	REAL250004774408	0	40	-1.0	-50.41	344.65	3.68	-46.73
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)C(C)=C1	REAL250004774409	0	40	-1.0	-49.81	339.19	3.54	-46.27
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=C1	REAL250004774410	0	37	-1.0	-51.49	323.17	2.91	-48.58
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)C=C1C	REAL250004774411	0	40	-1.0	-52.05	340.14	3.45	-48.60
CCOCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774412	0	34	-1.0	-48.23	298.71	0.06	-48.17
CC(C)CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774413	0	39	-1.0	-45.68	324.69	1.91	-43.77
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004774414	0	34	-1.0	-49.44	306.17	-0.06	-49.50
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004774415	0	38	-1.0	-46.52	318.15	2.28	-44.24
CC1=CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=C(C)O1	REAL250004774416	0	37	-1.0	-49.58	324.41	1.73	-47.85
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774417	0	40	-1.0	-47.28	340.90	3.31	-43.97
CC(C)OCCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004774418	0	32	-1.0	-48.82	308.01	0.91	-47.91
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004774419	0	35	-1.0	-51.15	305.84	2.10	-49.05
COC(=O)NCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774420	0	35	-1.0	-42.39	313.63	-3.06	-45.45
CSC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774421	0	34	-1.0	-47.75	305.75	0.86	-46.89
CCSCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774422	0	37	-1.0	-43.72	330.33	1.97	-41.75
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)O1	REAL250004774423	0	37	-1.0	-50.51	327.59	1.75	-48.76
CCC1=NNC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=C1	REAL250004774424	0	37	-1.0	-44.70	326.28	-0.13	-44.83
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004774425	0	41	-1.0	-47.64	342.05	0.94	-46.70
CC(C)OCCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004774426	0	36	-1.0	-47.57	309.25	-0.88	-48.45
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004774427	0	36	-1.0	-43.94	318.25	1.53	-42.41
COCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774428	0	37	-1.0	-47.27	319.31	-0.32	-47.59
CCOC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774429	0	37	-1.0	-48.91	318.93	0.77	-48.14
CCOCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774430	0	40	-1.0	-47.22	341.16	0.65	-46.57
CC(C)OCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774431	0	40	-1.0	-44.14	339.93	0.63	-43.51
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774432	0	38	-1.0	-51.87	334.38	-0.16	-52.03
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774433	0	35	-1.0	-55.23	307.11	0.69	-54.54
CC(C)OCCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004774434	0	38	-1.0	-48.70	330.38	1.65	-47.05
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)C=C1	REAL250004774435	0	37	-1.0	-50.89	323.17	2.92	-47.97
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004774436	0	40	-1.0	-46.38	327.33	2.44	-43.94
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=C1C	REAL250004774437	0	40	-1.0	-50.31	334.64	3.41	-46.90
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004774438	0	34	-1.0	-45.26	314.13	1.77	-43.49
CCCCC(CC)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774439	0	45	-1.0	-45.57	361.65	3.96	-41.61
CCC(CC)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774440	0	39	-1.0	-45.50	318.65	2.42	-43.08
CCCCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774441	0	42	-1.0	-45.35	350.12	2.95	-42.40
CC(=O)NCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774442	0	37	-1.0	-52.93	324.93	-1.83	-54.76
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004774443	0	38	-1.0	-51.50	320.23	0.86	-50.64
COCCSCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774444	0	38	-1.0	-45.46	342.33	0.24	-45.22
CCOC1CC1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774445	0	38	-1.0	-45.55	330.22	0.53	-45.02
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774446	0	35	-1.0	-42.14	308.16	0.84	-41.30
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774447	0	37	-1.0	-44.54	323.37	-1.64	-46.18
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)O1	REAL250004774448	0	34	-1.0	-50.69	306.10	0.97	-49.72
C=CCSCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774449	0	35	-1.0	-46.84	321.47	1.73	-45.11
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)OC=C1	REAL250004774450	0	34	-1.0	-50.34	302.07	0.79	-49.55
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)N1C	REAL250004774451	0	38	-1.0	-51.60	326.00	2.60	-49.00
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004774452	0	37	-1.0	-45.84	326.29	1.75	-44.09
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774453	0	36	-1.0	-45.11	322.93	1.01	-44.10
CC(C)OCCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004774454	0	41	-1.0	-48.91	343.65	2.11	-46.80
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774455	0	40	-1.0	-44.22	343.66	-0.82	-45.04
CC(C)OCCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004774456	0	37	-1.0	-45.45	326.54	0.81	-44.64
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774457	0	37	-1.0	-46.72	320.20	-0.17	-46.89
CC(C)OCCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004774458	0	37	-1.0	-47.12	326.93	1.80	-45.32
CCCCSCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774459	0	40	-1.0	-46.42	351.66	2.75	-43.67
CSCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774460	0	31	-1.0	-46.59	287.20	0.27	-46.32
CCC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774461	0	36	-1.0	-46.17	302.81	1.14	-45.03
CSCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774462	0	34	-1.0	-43.57	308.87	1.08	-42.49
CC(C)OCCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004774463	0	40	-1.0	-47.56	343.53	2.28	-45.28
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004774464	0	36	-1.0	-46.44	304.56	1.05	-45.39
CCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774465	0	36	-1.0	-45.59	307.13	1.39	-44.20
CCCCCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774466	0	45	-1.0	-45.29	371.63	3.73	-41.56
CCCSCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774467	0	37	-1.0	-46.64	330.16	1.97	-44.67
CC(=CC(=O)[N-]S(=O)(=O)CCOC(C)C)C1CC1	REAL250004774468	0	38	-1.0	-47.68	321.72	2.54	-45.14
CC(C)OCCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004774469	0	38	-1.0	-49.36	319.56	2.43	-46.93
COC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774470	0	34	-1.0	-48.44	297.07	-0.19	-48.63
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CCOC(C)C)=C1	REAL250004774471	0	37	-1.0	-46.40	322.64	0.98	-45.42
CCOC(CC)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774472	0	40	-1.0	-47.88	339.96	1.63	-46.25
CC(C)COC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774473	0	43	-1.0	-49.11	360.53	2.25	-46.86
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774474	0	40	-1.0	-47.12	336.80	2.65	-44.47
CC(C)OCCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004774475	0	33	-1.0	-60.59	305.66	-3.05	-63.64
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004774476	0	41	-1.0	-49.37	350.37	2.38	-46.99
COC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774477	0	34	-1.0	-48.44	297.07	-0.19	-48.63
CC(C)OCCS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004774478	0	40	-1.0	-45.29	332.02	2.63	-42.66
CC(C)OCCS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004774479	0	37	-1.0	-48.53	318.98	0.80	-47.73
C=CCCOCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774480	0	38	-1.0	-47.85	333.02	1.43	-46.42
COCCOCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774481	0	41	-1.0	-45.87	353.28	-0.86	-46.73
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004774482	0	35	-1.0	-43.01	304.67	-2.59	-45.60
CCCOCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774483	0	37	-1.0	-48.12	320.21	0.87	-47.25
CCCCOC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774484	0	43	-1.0	-48.76	361.92	2.34	-46.42
CC(C)CCOCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774485	0	43	-1.0	-47.94	359.27	2.16	-45.78
COCCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774486	0	40	-1.0	-45.10	340.81	0.46	-44.64
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774487	0	41	-1.0	-48.74	353.24	2.12	-46.62
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)S1	REAL250004774488	0	33	-1.0	-48.13	309.85	0.02	-48.11
CCC(OC)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774489	0	37	-1.0	-47.19	318.13	0.68	-46.51
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004774490	0	34	-1.0	-45.51	300.70	0.41	-45.10
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004774491	0	37	-1.0	-49.01	326.96	0.62	-48.39
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CCOC(C)C)=C1	REAL250004774492	0	40	-1.0	-47.49	345.55	3.49	-44.00
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774493	0	39	-1.0	-47.32	318.79	1.54	-45.78
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004774494	0	43	-1.0	-46.86	337.09	2.80	-44.06
COC(C)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774495	0	37	-1.0	-47.40	316.94	0.40	-47.00
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004774496	0	41	-1.0	-45.90	331.16	0.35	-45.55
CCCC(C)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774497	0	42	-1.0	-45.24	342.08	2.60	-42.64
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774498	0	45	-1.0	-45.35	359.24	3.10	-42.25
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004774499	0	38	-1.0	-44.91	317.32	0.00	-44.91
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004774500	0	30	-1.0	-52.41	287.47	-0.95	-53.36
CCC=C(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774501	0	37	-1.0	-48.91	314.98	1.98	-46.93
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)N=CO1	REAL250004774502	0	33	-1.0	-51.05	298.58	-2.52	-53.57
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004774503	0	40	-1.0	-48.09	326.52	2.24	-45.85
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004774504	0	30	-1.0	-51.01	279.02	-3.34	-54.35
COC(=O)NCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774505	0	38	-1.0	-48.65	335.77	-2.43	-51.08
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004774506	0	41	-1.0	-46.78	340.03	3.05	-43.73
CC(C)OCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004774507	0	45	-1.0	-45.78	362.36	3.08	-42.70
CCC(CC(=O)[N-]S(=O)(=O)CCOC(C)C)C(C)C	REAL250004774508	0	45	-1.0	-45.71	347.57	2.69	-43.02
COCC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774509	0	37	-1.0	-43.98	317.52	-0.40	-44.38
C=CCOCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774510	0	35	-1.0	-48.55	311.61	0.64	-47.91
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774511	0	37	-1.0	-50.48	324.30	0.51	-49.97
CCN1C=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)C=N1	REAL250004774512	0	37	-1.0	-49.47	327.70	0.81	-48.66
CCCCOCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774513	0	40	-1.0	-48.00	341.70	1.65	-46.35
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004774514	0	41	-1.0	-45.05	335.04	0.68	-44.37
CSCC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774515	0	37	-1.0	-43.97	327.27	1.64	-42.33
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004774516	0	38	-1.0	-48.61	329.20	3.38	-45.23
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004774517	0	43	-1.0	-47.38	347.15	3.00	-44.38
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004774518	0	37	-1.0	-45.59	317.25	2.18	-43.41
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004774519	0	39	-1.0	-45.53	318.71	1.67	-43.86
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004774520	0	38	-1.0	-44.24	325.70	2.13	-42.11
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004774521	0	42	-1.0	-44.72	330.59	1.99	-42.73
COC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774522	0	37	-1.0	-49.82	310.58	0.26	-49.56
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004774523	0	39	-1.0	-44.08	317.54	0.13	-43.95
CCCC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774524	0	39	-1.0	-46.44	324.31	1.90	-44.54
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)N=NN1C	REAL250004774525	0	36	-1.0	-52.23	316.79	-1.11	-53.34
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004774526	0	42	-1.0	-45.93	340.86	2.30	-43.63
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004774527	0	35	-1.0	-46.40	299.67	1.62	-44.78
CCC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)N=CO1	REAL250004774528	0	36	-1.0	-51.52	318.49	-1.77	-53.29
CSCCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774529	0	40	-1.0	-44.84	351.87	2.63	-42.21
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004774530	0	38	-1.0	-45.71	318.35	-0.12	-45.83
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004774531	0	43	-1.0	-47.37	340.63	2.80	-44.57
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004774532	0	37	-1.0	-49.19	324.98	2.04	-47.15
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004774533	0	37	-1.0	-46.25	312.04	1.91	-44.34
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774534	0	42	-1.0	-44.14	331.55	2.12	-42.02
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774535	0	36	-1.0	-47.10	312.97	1.09	-46.01
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004774536	0	43	-1.0	-47.29	346.02	2.99	-44.30
CCC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CC1	REAL250004774537	0	37	-1.0	-48.68	317.19	1.83	-46.85
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774538	0	34	-1.0	-48.76	309.82	1.75	-47.01
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)O1	REAL250004774539	0	37	-1.0	-51.18	323.99	1.61	-49.57
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004774540	0	40	-1.0	-45.82	333.86	2.69	-43.13
C=CCOCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774541	0	41	-1.0	-47.30	354.06	1.22	-46.08
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004774542	0	33	-1.0	-48.10	291.89	-0.29	-48.39
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004774543	0	33	-1.0	-40.60	303.76	1.00	-39.60
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004774544	0	37	-1.0	-45.87	314.63	1.96	-43.91
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004774545	0	37	-1.0	-46.72	326.28	1.58	-45.14
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774546	0	45	-1.0	-45.96	352.01	2.90	-43.06
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774547	0	36	-1.0	-52.76	313.64	0.97	-51.79
CCC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCC1	REAL250004774548	0	40	-1.0	-48.90	327.87	2.14	-46.76
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004774549	0	43	-1.0	-47.38	346.35	3.44	-43.94
CCOCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774550	0	37	-1.0	-43.77	319.66	-0.12	-43.89
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004774551	0	41	-1.0	-45.33	340.83	0.66	-44.67
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004774552	0	37	-1.0	-48.00	309.50	1.65	-46.35
C=CCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774553	0	37	-1.0	-45.48	319.94	1.95	-43.53
CC(C)OCCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004774554	0	39	-1.0	-51.44	334.16	-0.48	-51.92
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004774555	0	41	-1.0	-49.06	339.93	3.06	-46.00
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004774556	0	34	-1.0	-41.67	304.10	1.30	-40.37
CCCC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CC1	REAL250004774557	0	40	-1.0	-49.10	338.53	2.58	-46.52
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774558	0	45	-1.0	-48.80	350.66	2.49	-46.31
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004774559	0	35	-1.0	-49.54	302.18	1.75	-47.79
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004774560	0	35	-1.0	-55.25	310.94	1.77	-53.48
CC(C)OCCS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004774561	0	35	-1.0	-49.31	303.31	1.83	-47.48
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004774562	0	41	-1.0	-49.69	338.26	1.69	-48.00
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004774563	0	38	-1.0	-49.30	318.84	-0.00	-49.30
CCC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)COC1	REAL250004774564	0	38	-1.0	-48.07	319.34	-0.25	-48.32
COCC(C)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774565	0	40	-1.0	-46.45	335.30	0.29	-46.16
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004774566	0	36	-1.0	-46.76	318.98	1.04	-45.72
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774567	0	40	-1.0	-49.24	336.33	3.56	-45.68
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004774568	0	38	-1.0	-46.56	323.22	-1.60	-48.16
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774569	0	36	-1.0	-47.08	313.01	1.05	-46.03
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774570	0	40	-1.0	-47.19	328.32	2.43	-44.76
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004774571	0	38	-1.0	-48.19	321.97	2.56	-45.63
CCC(CC)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774572	0	42	-1.0	-45.88	338.97	2.46	-43.42
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004774573	0	33	-1.0	-43.47	303.16	0.52	-42.95
CCCC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCC1	REAL250004774574	0	43	-1.0	-49.32	348.74	2.93	-46.39
CCC(=CC(=O)[N-]S(=O)(=O)CCOC(C)C)CC	REAL250004774575	0	40	-1.0	-47.03	333.90	2.57	-44.46
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=C1	REAL250004774576	0	36	-1.0	-48.13	318.19	1.11	-47.02
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004774577	0	43	-1.0	-46.11	347.46	3.07	-43.04
CC(C)OCCS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004774578	0	41	-1.0	-48.63	339.44	3.05	-45.58
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004774579	0	40	-1.0	-49.17	329.98	2.20	-46.97
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004774580	0	35	-1.0	-42.55	308.92	1.42	-41.13
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004774581	0	36	-1.0	-49.61	319.53	1.04	-48.57
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004774581	1	36	-1.0	-51.38	320.15	0.65	-50.73
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004774582	0	37	-1.0	-47.18	311.86	1.78	-45.40
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=C1	REAL250004774583	0	37	-1.0	-51.68	327.20	1.64	-50.04
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774584	0	39	-1.0	-43.79	335.93	1.16	-42.63
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774585	0	41	-1.0	-45.53	345.17	3.49	-42.04
CSC=CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774586	0	32	-1.0	-46.97	299.78	0.75	-46.22
CCC1CCC(C(=O)[N-]S(=O)(=O)CCOC(C)C)O1	REAL250004774587	0	41	-1.0	-51.24	342.37	1.88	-49.36
CCC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCCC1	REAL250004774588	0	43	-1.0	-47.07	339.80	3.54	-43.53
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004774589	0	41	-1.0	-45.71	342.29	3.85	-41.86
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004774590	0	37	-1.0	-46.98	311.26	1.78	-45.20
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)N=C1	REAL250004774591	0	36	-1.0	-53.35	319.05	0.99	-52.36
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCOC(C)C)O1	REAL250004774592	0	37	-1.0	-49.04	326.81	1.78	-47.26
CCCC(C(=O)[N-]S(=O)(=O)CCOC(C)C)C(C)C	REAL250004774593	0	45	-1.0	-45.64	356.83	3.73	-41.91
CCCC(CCC)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774594	0	45	-1.0	-45.86	361.65	3.94	-41.92
CC(C)OCCS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004774595	0	33	-1.0	-48.64	309.04	1.55	-47.09
COCC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774596	0	40	-1.0	-44.55	336.16	0.25	-44.30
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004774597	0	34	-1.0	-47.87	304.89	0.96	-46.91
CSC(C)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774598	0	37	-1.0	-47.63	324.69	1.63	-46.00
COCCC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CC1	REAL250004774599	0	41	-1.0	-47.96	350.70	0.88	-47.08
CCC(SC)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774600	0	37	-1.0	-44.45	326.40	1.66	-42.79
CC(C)OCCS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004774601	0	41	-1.0	-49.70	341.32	1.87	-47.83
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004774602	0	38	-1.0	-49.98	318.39	1.11	-48.87
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCC1	REAL250004774603	0	38	-1.0	-49.73	320.41	2.43	-47.30
CCC(C)OCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774604	0	40	-1.0	-48.85	339.75	1.61	-47.24
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004774605	0	37	-1.0	-46.99	311.25	1.78	-45.21
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004774606	0	41	-1.0	-49.39	332.66	2.65	-46.74
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004774607	0	38	-1.0	-49.27	327.14	2.14	-47.13
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004774608	0	35	-1.0	-48.81	301.10	-1.04	-49.85
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004774609	0	40	-1.0	-47.86	327.94	2.33	-45.53
COCCCOCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774610	0	41	-1.0	-49.77	353.88	-0.06	-49.83
CC(C)OCCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004774611	0	40	-1.0	-49.08	333.01	1.19	-47.89
COCCCC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774612	0	43	-1.0	-45.68	357.96	0.98	-44.70
CSC(C)CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774613	0	40	-1.0	-46.95	346.61	2.39	-44.56
C#CCCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774614	0	38	-1.0	-45.50	334.41	2.69	-42.81
COCC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CC1	REAL250004774615	0	38	-1.0	-50.69	325.21	1.06	-49.63
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)OC=N1	REAL250004774616	0	33	-1.0	-47.25	296.86	-2.57	-49.82
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)O1	REAL250004774617	0	36	-1.0	-48.07	318.85	-1.84	-49.91
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004774618	0	30	-1.0	-39.79	295.97	1.01	-38.78
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774619	0	38	-1.0	-43.08	334.19	-2.16	-45.24
CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=C1CCCC1	REAL250004774620	0	41	-1.0	-49.78	336.97	3.20	-46.58
C#CCOCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774621	0	36	-1.0	-44.62	325.44	0.43	-44.19
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774622	0	45	-1.0	-46.17	351.19	2.80	-43.37
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004774623	0	41	-1.0	-46.93	338.54	0.74	-46.19
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004774624	0	40	-1.0	-47.12	328.83	2.35	-44.77
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004774625	0	34	-1.0	-46.27	309.18	0.85	-45.42
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004774626	0	32	-1.0	-42.87	291.67	0.27	-42.60
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774627	0	42	-1.0	-48.03	334.72	2.01	-46.02
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004774628	0	39	-1.0	-50.07	330.62	0.44	-49.63
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004774629	0	36	-1.0	-48.41	308.84	0.03	-48.38
COC(=O)C1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CC1	REAL250004774630	0	37	-1.0	-45.87	327.20	1.56	-44.31
CC#CCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774631	0	38	-1.0	-48.03	334.74	2.87	-45.16
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004774632	0	38	-1.0	-44.34	317.60	-0.36	-44.70
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004774633	0	38	-1.0	-47.14	317.79	2.28	-44.86
CC(C)OCCS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004774634	0	40	-1.0	-45.65	330.62	-2.20	-47.85
COC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCC1	REAL250004774635	0	38	-1.0	-46.72	318.74	0.07	-46.65
CC(=O)NCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774636	0	34	-1.0	-43.94	302.81	-2.48	-46.42
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774637	0	33	-1.0	-42.81	303.86	0.38	-42.43
CC(C)OCCS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004774638	0	40	-1.0	-46.05	330.81	-2.47	-48.52
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004774639	0	41	-1.0	-49.79	332.36	0.49	-49.30
C#CCCCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774640	0	41	-1.0	-47.12	355.91	3.47	-43.65
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004774641	0	43	-1.0	-47.22	348.37	2.87	-44.35
COC(C)CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774642	0	40	-1.0	-46.83	338.84	0.45	-46.38
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004774643	0	40	-1.0	-47.64	341.07	3.35	-44.29
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004774644	0	40	-1.0	-47.67	341.04	3.35	-44.32
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774645	0	42	-1.0	-45.72	336.71	2.30	-43.42
CC(C)OCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774646	0	43	-1.0	-47.26	361.43	1.39	-45.87
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004774647	0	38	-1.0	-48.17	328.47	0.21	-47.96
C=CCC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCC1	REAL250004774648	0	41	-1.0	-47.25	339.63	3.38	-43.87
COC1(CC(=O)[N-]S(=O)(=O)CCOC(C)C)CCC1	REAL250004774649	0	41	-1.0	-49.02	337.35	0.82	-48.20
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004774650	0	41	-1.0	-44.20	334.17	0.67	-43.53
C#CCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774651	0	35	-1.0	-47.16	312.91	1.91	-45.25
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004774652	0	37	-1.0	-45.64	315.06	1.85	-43.79
CCC(C)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774653	0	39	-1.0	-45.30	320.59	1.84	-43.46
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004774654	0	43	-1.0	-47.75	339.66	2.69	-45.06
CC(C)OCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004774655	0	36	-1.0	-50.40	319.19	1.23	-49.17
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)C1	REAL250004774656	0	38	-1.0	-47.00	331.52	-0.39	-47.39
CC1=CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=CO1	REAL250004774657	0	34	-1.0	-50.76	306.41	0.97	-49.79
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004774658	0	34	-1.0	-53.37	303.22	-0.72	-54.09
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004774659	0	43	-1.0	-47.32	343.02	2.86	-44.46
CC(C)OCCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004774660	0	38	-1.0	-43.81	319.50	-0.05	-43.86
CC(C)OCCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004774661	0	36	-1.0	-45.70	310.67	1.16	-44.54
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774662	0	37	-1.0	-45.89	322.51	1.25	-44.64
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004774663	0	41	-1.0	-49.99	332.73	3.04	-46.95
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004774664	0	34	-1.0	-47.18	304.88	0.79	-46.39
CC(C)OCCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004774665	0	36	-1.0	-45.17	320.34	-0.42	-45.59
COC(C(=O)[N-]S(=O)(=O)CCOC(C)C)C(C)C	REAL250004774666	0	40	-1.0	-47.25	333.44	1.79	-45.46
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004774667	0	38	-1.0	-53.79	326.13	-0.20	-53.99
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004774668	0	43	-1.0	-48.04	342.83	2.71	-45.33
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004774669	0	38	-1.0	-43.04	324.54	-2.11	-45.15
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004774670	0	37	-1.0	-45.87	314.11	1.75	-44.12
CCC1=NC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=CO1	REAL250004774671	0	36	-1.0	-50.89	322.49	-1.83	-52.72
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004774672	0	41	-1.0	-47.84	336.29	2.97	-44.87
CC(=O)CCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774673	0	38	-1.0	-54.56	330.33	1.30	-53.26
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004774674	0	43	-1.0	-46.63	341.72	2.86	-43.77
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004774675	0	40	-1.0	-47.62	341.06	3.35	-44.27
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004774676	0	32	-1.0	-47.46	292.61	0.14	-47.32
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004774677	0	37	-1.0	-48.75	314.18	1.82	-46.93
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004774678	0	34	-1.0	-45.42	297.29	1.17	-44.25
CCOCC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CC1	REAL250004774679	0	41	-1.0	-50.81	347.06	2.05	-48.76
CC(C)OCCS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004774680	0	41	-1.0	-51.25	335.68	2.01	-49.24
CCCCC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774683	0	42	-1.0	-46.34	345.78	2.69	-43.65
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004774684	0	33	-1.0	-41.93	295.71	-1.00	-42.93
COC(C)(C)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774686	0	40	-1.0	-48.62	326.18	0.91	-47.71
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004774687	0	30	-1.0	-48.76	288.21	-0.80	-49.56
CC(C)OCCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004774688	0	37	-1.0	-38.16	316.61	1.25	-36.91
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774689	0	40	-1.0	-50.35	329.12	0.91	-49.44
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004774690	0	37	-1.0	-43.75	321.00	1.89	-41.86
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004774691	0	45	0.0	-37.35	344.87	2.37	-34.98
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004774691	1	44	-1.0	-44.31	345.86	0.18	-44.13
CCC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)C=CO1	REAL250004774692	0	37	-1.0	-49.73	323.99	1.68	-48.05
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004774693	0	41	-1.0	-47.48	334.97	0.70	-46.78
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)C=CN1C	REAL250004774694	0	38	-1.0	-55.61	326.13	2.20	-53.41
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004774695	0	41	-1.0	-46.56	333.97	0.49	-46.07
CC1=CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=NS1	REAL250004774696	0	33	-1.0	-51.39	308.70	0.40	-50.99
CSC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCC1	REAL250004774697	0	38	-1.0	-46.13	332.63	2.26	-43.87
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004774698	0	33	-1.0	-44.70	298.29	0.88	-43.82
CC=C(CC)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774699	0	37	-1.0	-49.20	315.54	1.91	-47.29
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004774700	0	39	-1.0	-47.90	329.46	0.18	-47.72
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004774701	0	36	-1.0	-48.49	311.26	-0.72	-49.21
COC(C(=O)[N-]S(=O)(=O)CCOC(C)C)C1CC1	REAL250004774702	0	38	-1.0	-49.39	324.38	1.39	-48.00
CC1=CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=CC=N1	REAL250004774703	0	36	-1.0	-46.95	318.53	1.08	-45.87
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004774704	0	36	-1.0	-42.92	314.19	1.24	-41.68
COC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCCC1	REAL250004774705	0	41	-1.0	-47.18	333.75	0.66	-46.52
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774706	0	43	-1.0	-47.25	351.26	2.46	-44.79
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004774707	0	38	-1.0	-45.96	318.86	-0.06	-46.02
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004774708	0	31	-1.0	-48.23	299.18	0.70	-47.53
CSC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CC1	REAL250004774709	0	35	-1.0	-46.12	319.14	1.70	-44.42
CCC(C)CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774710	0	42	-1.0	-45.71	342.92	2.56	-43.15
CCC1OCCC1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774711	0	41	-1.0	-47.11	335.67	0.60	-46.51
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004774712	0	38	-1.0	-46.83	323.69	-0.18	-47.01
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004774713	0	40	-1.0	-47.13	325.94	2.12	-45.01
CC1=CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=CS1	REAL250004774714	0	34	-1.0	-50.37	314.79	1.93	-48.44
CC1=COC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=C1C	REAL250004774715	0	37	-1.0	-50.69	323.42	1.46	-49.23
CC(C)OCCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004774716	0	31	-1.0	-46.17	288.45	-0.54	-46.71
COCC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCC1	REAL250004774717	0	41	-1.0	-50.46	340.67	1.26	-49.20
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004774718	0	33	-1.0	-48.67	300.51	-1.72	-50.39
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774719	0	37	-1.0	-51.47	328.36	1.59	-49.88
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774720	0	40	-1.0	-44.51	344.34	2.09	-42.42
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004774721	0	41	-1.0	-46.64	334.51	2.63	-44.01
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)C=CS1	REAL250004774722	0	34	-1.0	-48.83	311.07	1.85	-46.98
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004774723	0	41	-1.0	-46.11	335.74	3.13	-42.98
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774724	0	37	-1.0	-47.76	317.43	2.07	-45.69
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004774725	0	31	-1.0	-45.21	287.64	0.78	-44.43
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004774726	0	43	-1.0	-48.17	343.19	2.74	-45.43
CC(C)OCCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004774727	0	31	-1.0	-44.72	300.34	0.68	-44.04
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774728	0	43	-1.0	-47.84	358.18	3.39	-44.45
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774729	0	39	-1.0	-45.07	332.15	0.45	-44.62
CC(C)CCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774730	0	42	-1.0	-45.64	346.19	2.68	-42.96
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004774731	0	30	-1.0	-50.72	286.75	-0.40	-51.12
CCC1CCCC1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774732	0	43	-1.0	-48.26	343.41	2.87	-45.39
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774733	0	36	-1.0	-50.87	324.71	1.31	-49.56
CCC(C)=CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774734	0	37	-1.0	-47.30	315.30	1.87	-45.43
CC(C)OCCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004774735	0	39	-1.0	-49.99	333.85	0.53	-49.46
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004774736	0	43	-1.0	-48.20	340.96	3.08	-45.12
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)C=C(C#N)N1	REAL250004774737	0	36	-1.0	-46.36	327.25	0.85	-45.51
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774738	0	37	-1.0	-46.25	313.32	1.45	-44.80
CC(C)OCCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004774739	0	35	-1.0	-46.92	319.24	1.98	-44.94
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004774740	0	38	-1.0	-48.03	328.33	2.88	-45.15
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=N1	REAL250004774741	0	36	-1.0	-48.83	322.33	-0.88	-49.71
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774742	0	39	-1.0	-53.19	339.79	-3.19	-56.38
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774743	0	40	-1.0	-46.97	333.72	2.14	-44.83
CCC1CC1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774744	0	37	-1.0	-46.99	311.97	2.01	-44.98
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004774745	0	36	-1.0	-51.23	312.23	1.27	-49.96
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774746	0	36	-1.0	-42.20	317.54	-0.15	-42.35
CC(C)OCCS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004774747	0	34	-1.0	-49.35	306.49	1.13	-48.22
CC(C)OCCS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004774748	0	38	-1.0	-46.92	325.59	2.48	-44.44
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004774749	0	35	-1.0	-53.65	312.14	1.42	-52.23
CC1=CSC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=C1	REAL250004774750	0	34	-1.0	-49.11	314.58	1.84	-47.27
COC(C)(C(=O)[N-]S(=O)(=O)CCOC(C)C)C1CC1	REAL250004774757	0	41	-1.0	-45.69	333.34	0.68	-45.01
CC1=NC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=C(C)O1	REAL250004774758	0	36	-1.0	-51.48	318.99	-1.82	-53.30
CC(C)OCCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004774759	0	40	-1.0	-45.69	338.74	2.96	-42.73
CC(C)OCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004774760	0	43	-1.0	-43.93	341.03	2.89	-41.04
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004774761	0	40	-1.0	-46.21	331.04	2.34	-43.87
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004774762	0	34	-1.0	-50.81	318.57	0.65	-50.16
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004774763	0	38	-1.0	-44.34	326.10	2.12	-42.22
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004774764	0	37	-1.0	-46.28	316.45	2.05	-44.23
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004774765	0	33	-1.0	-51.38	301.13	-1.56	-52.94
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004774766	0	34	-1.0	-49.34	300.88	1.76	-47.58
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774767	0	38	-1.0	-45.69	328.02	2.13	-43.56
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774768	0	43	-1.0	-49.19	352.46	0.61	-48.58
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004774769	0	35	-1.0	-44.29	304.36	-0.85	-45.14
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004774770	0	37	-1.0	-45.87	323.63	1.96	-43.91
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004774771	0	40	-1.0	-47.73	328.10	2.29	-45.44
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004774772	0	43	-1.0	-45.30	341.84	2.87	-42.43
CC(C)OCCS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004774773	0	40	-1.0	-50.76	349.48	2.69	-48.07
CCOC1CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)C1	REAL250004774774	0	41	-1.0	-46.43	346.07	1.08	-45.35
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004774775	0	41	-1.0	-49.32	338.35	3.06	-46.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)N=N1	REAL250004774776	0	35	-1.0	-51.89	314.28	-0.15	-52.04
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004774777	0	39	-1.0	-51.29	322.22	0.29	-51.00
CC(C)CCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774778	0	45	-1.0	-45.31	367.70	3.46	-41.85
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004774779	0	41	-1.0	-46.78	331.78	0.76	-46.02
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004774780	0	40	-1.0	-46.58	330.99	2.48	-44.10
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774781	0	43	-1.0	-49.45	349.82	1.85	-47.60
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774782	0	37	-1.0	-57.03	324.05	0.55	-56.48
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774783	0	45	-1.0	-46.14	354.99	2.96	-43.18
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)N(C)N=C1	REAL250004774784	0	37	-1.0	-45.85	319.07	1.05	-44.80
COCC(C)(C)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774785	0	43	-1.0	-44.71	348.93	0.85	-43.86
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004774786	0	40	-1.0	-49.97	331.07	2.41	-47.56
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004774787	0	37	-1.0	-44.79	325.20	2.08	-42.71
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004774788	0	33	-1.0	-41.82	303.61	0.99	-40.83
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004774789	0	39	-1.0	-47.70	322.56	2.59	-45.11
COC(CC(C)C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774790	0	43	-1.0	-47.65	356.98	1.95	-45.70
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004774791	0	41	-1.0	-46.91	333.43	3.03	-43.88
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004774792	0	35	-1.0	-48.02	307.10	2.10	-45.92
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004774793	0	34	-1.0	-46.56	305.26	1.49	-45.07
CC(C)OCCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004774794	0	35	-1.0	-47.37	309.61	1.90	-45.47
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004774795	0	43	-1.0	-45.89	335.99	2.71	-43.18
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004774796	0	40	-1.0	-47.03	332.67	2.47	-44.56
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004774797	0	34	-1.0	-51.70	299.04	1.40	-50.30
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774798	0	40	-1.0	-45.86	331.08	1.96	-43.90
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004774799	0	41	-1.0	-47.36	339.72	2.98	-44.38
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=N1	REAL250004774800	0	37	-1.0	-57.05	326.93	0.76	-56.29
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004774801	0	31	-1.0	-45.24	281.31	0.69	-44.55
CC(C)OCCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004774802	0	41	-1.0	-48.13	343.04	3.12	-45.01
COC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CC1	REAL250004774803	0	35	-1.0	-45.83	304.75	-0.14	-45.97
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004774804	0	36	-1.0	-45.39	310.91	0.80	-44.59
COCC1(CC(=O)[N-]S(=O)(=O)CCOC(C)C)CC1	REAL250004774805	0	41	-1.0	-46.37	347.84	0.91	-45.46
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004774806	0	37	-1.0	-55.41	326.17	0.59	-54.82
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004774807	0	37	-1.0	-50.10	314.72	2.04	-48.06
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)O1	REAL250004774808	0	35	-1.0	-47.45	317.17	0.62	-46.83
CC(C)OCCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004774809	0	37	-1.0	-46.41	327.98	1.91	-44.50
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004774810	0	34	-1.0	-50.31	298.54	1.71	-48.60
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004774811	0	43	-1.0	-46.97	347.14	3.00	-43.97
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004774812	0	41	-1.0	-48.47	344.32	3.37	-45.10
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004774813	0	36	-1.0	-48.96	310.91	-0.16	-49.12
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774814	0	42	-1.0	-47.61	340.28	2.30	-45.31
CC(=CC(=O)[N-]S(=O)(=O)CCOC(C)C)C(C)(C)C	REAL250004774815	0	43	-1.0	-47.98	347.72	2.75	-45.23
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004774816	0	38	-1.0	-46.57	316.62	2.39	-44.18
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004774817	0	41	-1.0	-47.34	333.38	2.96	-44.38
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004774818	0	37	-1.0	-46.72	329.29	2.32	-44.40
CC1=C(CC(=O)[N-]S(=O)(=O)CCOC(C)C)OC=C1	REAL250004774819	0	37	-1.0	-48.59	325.45	1.60	-46.99
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774820	0	42	-1.0	-45.14	351.09	2.66	-42.48
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004774821	0	40	-1.0	-48.22	327.57	2.07	-46.15
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774822	0	41	-1.0	-51.17	334.37	1.97	-49.20
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004774823	0	37	-1.0	-44.44	326.56	2.01	-42.43
CC(C)OCCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004774824	0	34	-1.0	-53.72	311.72	0.37	-53.35
CCCC=CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774825	0	37	-1.0	-47.65	320.30	2.00	-45.65
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004774826	0	33	-1.0	-57.00	302.16	0.41	-56.59
CC1=COC=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774827	0	34	-1.0	-50.49	303.37	0.80	-49.69
COCC(OC)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774828	0	38	-1.0	-46.83	327.58	-0.74	-47.57
CCCC(OCC)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774829	0	43	-1.0	-48.02	361.42	2.41	-45.61
COC1CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)C1	REAL250004774830	0	38	-1.0	-46.51	324.23	0.12	-46.39
CCOC(C(=O)[N-]S(=O)(=O)CCOC(C)C)C1CC1	REAL250004774831	0	41	-1.0	-49.62	348.25	2.60	-47.02
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004774832	0	33	-1.0	-41.22	290.66	0.62	-40.60
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004774833	0	33	-1.0	-50.83	307.62	-0.00	-50.83
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004774834	0	33	-1.0	-45.39	296.57	-3.56	-48.95
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774835	0	37	-1.0	-46.37	326.06	2.40	-43.97
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774835	1	38	0.0	-42.93	329.47	2.92	-40.01
CCOC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCC1	REAL250004774836	0	41	-1.0	-47.37	340.67	1.04	-46.33
COC(C(=O)[N-]S(=O)(=O)CCOC(C)C)C1CCC1	REAL250004774837	0	41	-1.0	-48.21	343.18	2.03	-46.18
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004774838	0	36	-1.0	-46.96	310.18	-0.01	-46.97
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004774839	0	38	-1.0	-47.05	318.39	2.46	-44.59
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004774840	0	38	-1.0	-47.58	322.79	2.49	-45.09
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774841	0	37	-1.0	-49.77	326.12	0.74	-49.03
CCOC(C(=O)[N-]S(=O)(=O)CCOC(C)C)C(C)C	REAL250004774842	0	43	-1.0	-48.84	353.80	2.55	-46.29
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004774843	0	40	-1.0	-43.49	329.92	-0.51	-44.00
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774844	0	33	-1.0	-44.42	298.25	0.17	-44.25
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774845	0	36	-1.0	-44.73	319.73	0.90	-43.83
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774846	0	40	-1.0	-44.19	336.73	-1.02	-45.21
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004774847	0	34	-1.0	-50.95	302.63	1.09	-49.86
CC(C)OCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004774848	0	36	-1.0	-45.51	316.29	-0.91	-46.42
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004774849	0	41	-1.0	-49.69	333.72	2.95	-46.74
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004774850	0	37	-1.0	-51.27	320.09	2.14	-49.13
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774851	0	40	-1.0	-50.22	332.43	1.18	-49.04
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004774852	0	41	-1.0	-48.27	342.88	3.28	-44.99
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004774853	0	38	-1.0	-45.00	322.36	-0.03	-45.03
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004774854	0	41	-1.0	-48.06	336.64	3.33	-44.73
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004774855	0	41	-1.0	-48.75	337.77	2.90	-45.85
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774856	0	40	-1.0	-44.02	335.85	1.58	-42.44
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004774857	0	32	-1.0	-51.56	292.64	-0.75	-52.31
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004774858	0	41	-1.0	-44.86	336.35	0.57	-44.29
COCC=CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774859	0	35	-1.0	-48.82	311.07	-0.50	-49.32
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004774860	0	32	-1.0	-43.55	305.31	0.67	-42.88
CC1=CON=C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774861	0	33	-1.0	-52.09	297.49	0.04	-52.05
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004774862	0	41	-1.0	-48.44	343.75	3.33	-45.11
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004774863	0	32	-1.0	-50.31	295.44	-2.17	-52.48
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CCOC(C)C)O1	REAL250004774864	0	36	-1.0	-48.95	321.55	-1.57	-50.52
CC1=COC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=C1	REAL250004774865	0	34	-1.0	-50.25	306.08	0.84	-49.41
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004774866	0	38	-1.0	-60.08	323.13	-0.68	-60.76
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004774867	0	37	-1.0	-47.72	320.06	-2.37	-50.09
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)NC=N1	REAL250004774868	0	34	-1.0	-48.00	300.89	0.17	-47.83
CCCC(CC)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774869	0	42	-1.0	-46.32	341.73	2.61	-43.71
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004774870	0	39	-1.0	-49.64	339.59	3.59	-46.05
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004774871	0	41	-1.0	-46.36	332.32	2.89	-43.47
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004774872	0	37	-1.0	-48.36	320.86	1.81	-46.55
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004774873	0	38	-1.0	-45.55	325.29	-1.66	-47.21
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004774874	0	41	-1.0	-46.37	348.64	3.64	-42.73
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774875	0	40	-1.0	-43.60	325.99	2.04	-41.56
CC(C)OCCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004774876	0	35	-1.0	-49.17	309.07	0.85	-48.32
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004774877	0	38	-1.0	-50.22	320.94	0.92	-49.30
C=C1CCC(C(=O)[N-]S(=O)(=O)CCOC(C)C)CC1	REAL250004774878	0	41	-1.0	-46.47	338.67	2.83	-43.64
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004774879	0	41	-1.0	-47.64	332.48	1.55	-46.09
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004774880	0	41	-1.0	-48.06	334.33	3.08	-44.98
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004774881	0	38	-1.0	-47.79	318.82	2.78	-45.01
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774882	0	37	-1.0	-53.96	329.61	1.29	-52.67
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004774883	0	41	-1.0	-47.63	336.45	2.78	-44.85
C#CCSCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774884	0	33	-1.0	-48.10	314.44	1.69	-46.41
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004774885	0	32	-1.0	-56.67	293.24	-0.46	-57.13
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004774886	0	37	-1.0	-45.75	312.56	1.38	-44.37
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774887	0	41	-1.0	-44.85	346.13	1.18	-43.67
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004774888	0	33	-1.0	-45.12	299.12	0.23	-44.89
CC(C)OCCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004774889	0	35	-1.0	-43.84	315.07	-0.00	-43.84
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004774890	0	38	-1.0	-49.64	320.10	2.43	-47.21
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004774891	0	41	-1.0	-46.46	336.13	2.98	-43.48
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004774892	0	38	-1.0	-47.67	319.53	2.16	-45.51
CCCCC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CC1	REAL250004774893	0	43	-1.0	-49.43	360.03	3.37	-46.06
CC1=CC(CC(=O)[N-]S(=O)(=O)CCOC(C)C)=NO1	REAL250004774894	0	36	-1.0	-53.62	320.30	1.02	-52.60
CC1=NOC(CC(=O)[N-]S(=O)(=O)CCOC(C)C)=C1	REAL250004774895	0	36	-1.0	-47.27	321.07	1.01	-46.26
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774896	0	40	-1.0	-44.54	335.68	2.41	-42.13
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774897	0	41	-1.0	-45.75	340.40	0.75	-45.00
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004774898	0	38	-1.0	-46.81	323.68	-0.18	-46.99
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004774899	0	31	-1.0	-44.15	290.62	0.26	-43.89
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004774900	0	40	-1.0	-49.37	331.52	2.46	-46.91
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004774901	0	38	-1.0	-46.89	319.29	2.14	-44.75
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004774902	0	41	-1.0	-48.32	331.77	0.11	-48.21
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004774903	0	36	-1.0	-58.58	320.18	-0.62	-59.20
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004774904	0	35	-1.0	-38.39	310.42	-0.54	-38.93
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774905	0	37	-1.0	-47.00	323.75	-1.84	-48.84
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004774906	0	39	-1.0	-47.54	326.01	0.68	-46.86
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004774907	0	43	-1.0	-45.86	357.26	3.32	-42.54
COC1CCCC1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774908	0	41	-1.0	-52.03	339.41	1.00	-51.03
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004774909	0	41	-1.0	-47.23	328.69	2.82	-44.41
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004774910	0	39	-1.0	-48.41	324.65	0.77	-47.64
CC(C)OCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004774911	0	37	-1.0	-48.71	328.95	1.58	-47.13
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004774912	0	40	-1.0	-45.83	333.59	2.54	-43.29
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004774913	0	34	-1.0	-50.70	295.31	1.21	-49.49
CC(C)OCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004774914	0	38	-1.0	-49.22	334.08	3.34	-45.88
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774915	0	36	-1.0	-46.02	320.27	0.79	-45.23
COC1(CC(=O)[N-]S(=O)(=O)CCOC(C)C)CC1	REAL250004774916	0	38	-1.0	-49.78	324.78	1.33	-48.45
CC1=NSC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=C1	REAL250004774917	0	33	-1.0	-44.75	309.51	0.39	-44.36
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004774918	0	34	-1.0	-47.91	302.62	1.44	-46.47
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004774919	0	36	-1.0	-41.59	309.56	1.13	-40.46
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004774920	0	36	-1.0	-49.50	310.20	0.99	-48.51
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004774921	0	37	-1.0	-48.48	318.57	2.00	-46.48
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004774925	0	35	-1.0	-47.65	314.73	1.02	-46.63
C=C(C)CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774927	0	37	-1.0	-45.32	320.09	1.84	-43.48
CC(=CC(=O)[N-]S(=O)(=O)CCOC(C)C)C(C)C	REAL250004774929	0	40	-1.0	-47.51	331.82	2.34	-45.17
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004774931	0	39	-1.0	-48.61	327.96	0.75	-47.86
C#CC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCCC1	REAL250004774942	0	39	-1.0	-48.63	332.32	2.65	-45.98
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004774943	0	38	-1.0	-59.04	325.98	1.78	-57.26
CCC(CCOC)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774944	0	43	-1.0	-46.63	353.90	0.89	-45.74
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004774945	0	37	-1.0	-47.15	324.41	0.34	-46.81
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCO1	REAL250004774946	0	36	-1.0	-47.60	308.79	0.48	-47.12
CC(C)OCCS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004774949	0	38	-1.0	-46.83	326.93	-1.66	-48.49
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004774950	0	31	-1.0	-42.66	281.44	0.73	-41.93
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004774954	0	39	-1.0	-43.03	329.24	1.32	-41.71
CC(C)OCCS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004774957	0	35	-1.0	-48.10	309.70	2.04	-46.06
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004774959	0	34	-1.0	-48.93	312.09	-0.15	-49.08
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004774960	0	37	-1.0	-45.00	321.19	1.87	-43.13
CC(C)OCCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004774961	0	37	-1.0	-44.85	324.01	2.21	-42.64
CC(C)OCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004774962	0	33	-1.0	-45.37	296.52	-3.55	-48.92
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004774963	0	33	-1.0	-45.38	296.55	-3.55	-48.93
CCC(CC(=O)[N-]S(=O)(=O)CCOC(C)C)C1CC1	REAL250004774964	0	43	-1.0	-45.25	349.61	3.22	-42.03
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774965	0	38	-1.0	-49.28	325.49	2.75	-46.53
CC(C)OCCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004774966	0	38	-1.0	-43.98	330.02	0.66	-43.32
CC(C)OCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004774967	0	36	-1.0	-48.15	326.43	1.64	-46.51
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004774968	0	36	-1.0	-44.58	322.17	-1.98	-46.56
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004774969	0	37	-1.0	-53.15	314.33	1.72	-51.43
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004774970	0	43	-1.0	-48.46	347.10	2.87	-45.59
CCSC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774971	0	37	-1.0	-48.03	327.11	1.74	-46.29
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004774972	0	39	-1.0	-49.80	329.13	-0.26	-50.06
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)C1	REAL250004774973	0	43	-1.0	-47.60	348.36	2.86	-44.74
CC(C)OCCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004774974	0	36	-1.0	-44.45	313.77	1.40	-43.05
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)C=NS1	REAL250004774975	0	33	-1.0	-43.24	304.91	0.62	-42.62
CC(C)OCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004774976	0	36	-1.0	-49.42	326.30	-0.01	-49.43
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774977	0	37	-1.0	-48.77	331.55	0.39	-48.38
CCN1C=NC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=N1	REAL250004774978	0	36	-1.0	-59.82	321.93	1.39	-58.43
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774979	0	39	-1.0	-44.61	329.05	1.90	-42.71
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774980	0	34	-1.0	-43.81	315.46	1.70	-42.11
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004774981	0	43	-1.0	-46.84	350.77	3.19	-43.65
CC(C)OCCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004774982	0	43	-1.0	-45.76	355.36	3.47	-42.29
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004774983	0	43	0.0	-40.19	339.04	2.34	-37.85
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004774983	1	43	0.0	-51.69	345.26	2.16	-49.53
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774984	0	43	-1.0	-43.88	346.48	2.74	-41.14
CCC(CC(=O)[N-]S(=O)(=O)CCOC(C)C)OC	REAL250004774985	0	40	-1.0	-48.02	332.30	1.25	-46.77
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004774986	0	39	-1.0	-41.06	329.69	1.27	-39.79
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004774987	0	40	-1.0	-47.98	336.50	2.62	-45.36
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004774988	0	39	-1.0	-45.71	330.08	0.28	-45.43
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004774989	0	36	-1.0	-49.75	308.26	-0.20	-49.95
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004774990	0	38	-1.0	-46.44	318.14	2.28	-44.16
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004774991	0	36	-1.0	-46.31	314.78	0.99	-45.32
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004774992	0	43	-1.0	-47.39	352.62	3.09	-44.30
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004774993	0	35	-1.0	-44.98	313.77	0.84	-44.14
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004774994	0	37	-1.0	-39.70	321.60	1.24	-38.46
CC(C)OCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004774995	0	38	-1.0	-49.22	334.08	3.34	-45.88
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004774996	0	39	-1.0	-49.72	330.04	0.32	-49.40
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004774997	0	37	-1.0	-47.16	317.13	1.77	-45.39
CCSCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004774998	0	34	-1.0	-46.94	308.66	1.17	-45.77
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004774999	0	38	-1.0	-50.62	321.52	1.10	-49.52
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=C1	REAL250004775000	0	36	-1.0	-52.12	329.02	3.44	-48.68
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004775001	0	39	-1.0	-50.43	324.49	0.37	-50.06
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004775002	0	38	-1.0	-46.94	329.58	2.58	-44.36
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004775003	0	38	-1.0	-43.70	330.02	1.99	-41.71
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004775004	0	41	-1.0	-46.44	335.99	2.99	-43.45
CC1=CCC(C(=O)[N-]S(=O)(=O)CCOC(C)C)CC1	REAL250004775005	0	41	-1.0	-46.66	338.99	2.90	-43.76
CC[C@H](CC(=O)[N-]S(=O)(=O)CCOC(C)C)C(C)C	REAL250004775006	0	45	-1.0	-45.77	347.42	2.70	-43.07
CC(C)OCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004775007	0	38	-1.0	-47.14	317.73	2.53	-44.61
CC(C)OCCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004775008	0	39	-1.0	-49.77	334.30	0.71	-49.06
CCC=CC=CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004775009	0	38	-1.0	-48.16	333.98	2.66	-45.50
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004775010	0	38	-1.0	-46.41	320.17	2.36	-44.05
CC(C)OCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004775011	0	39	-1.0	-46.58	335.22	2.31	-44.27
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004775012	0	34	-1.0	-47.35	303.01	-0.62	-47.97
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004775013	0	35	-1.0	-47.96	315.02	-0.74	-48.70
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004775014	0	36	-1.0	-47.25	318.52	-0.85	-48.10
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004775015	0	35	-1.0	-50.48	309.71	1.93	-48.55
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004775016	0	32	-1.0	-49.61	299.67	-0.39	-50.00
CC1=NN(CC(=O)[N-]S(=O)(=O)CCOC(C)C)N=N1	REAL250004775017	0	35	-1.0	-48.43	316.45	-1.13	-49.56
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004775018	0	41	-1.0	-46.83	336.02	3.13	-43.70
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004775019	0	36	-1.0	-48.00	308.83	0.04	-47.96
C=CC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCC1	REAL250004775020	0	38	-1.0	-48.69	319.19	2.43	-46.26
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004775021	0	39	-1.0	-46.29	324.18	0.25	-46.04
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004775022	0	38	-1.0	-49.07	322.76	2.45	-46.62
CC(C)OCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004775023	0	37	-1.0	-47.05	329.11	1.61	-45.44
CC(C)OCCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004775024	0	32	-1.0	-46.99	292.74	0.16	-46.83
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004775025	0	41	-1.0	-44.19	336.73	0.45	-43.74
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004775026	0	34	-1.0	-48.46	297.07	-0.19	-48.65
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004775027	0	38	-1.0	-47.55	317.15	2.38	-45.17
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=C1	REAL250004775028	0	36	-1.0	-53.81	319.10	1.02	-52.79
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004775029	0	41	-1.0	-50.81	340.77	1.39	-49.42
CC1=CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=NN1C	REAL250004775030	0	37	-1.0	-57.52	324.95	0.38	-57.14
CCCOCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004775031	0	43	-1.0	-47.02	362.66	1.45	-45.57
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCOC(C)C)C[C@@H]12	REAL250004775032	0	39	-1.0	-52.91	336.49	0.82	-52.09
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004775033	0	41	-1.0	-46.89	331.37	1.41	-45.48
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004775034	0	41	-1.0	-46.54	344.41	3.30	-43.24
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004775035	0	45	-1.0	-46.59	359.70	3.06	-43.53
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004775036	0	31	-1.0	-45.20	287.65	0.78	-44.42
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004775037	0	31	-1.0	-45.20	287.64	0.78	-44.42
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004775038	0	38	-1.0	-49.69	324.08	2.49	-47.20
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004775039	0	34	-1.0	-52.75	302.47	1.00	-51.75
CC(C)OCCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004775040	0	37	-1.0	-45.30	316.57	1.91	-43.39
CC(C)OCCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004775041	0	38	-1.0	-42.94	321.08	-0.11	-43.05
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004775042	0	36	-1.0	-45.48	308.34	-0.36	-45.84
CC(C)OCCS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004775043	0	37	-1.0	-48.45	315.52	1.95	-46.50
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004775044	0	37	-1.0	-46.00	328.12	2.17	-43.83
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004775045	0	38	-1.0	-48.73	316.65	-0.24	-48.97
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004775046	0	38	-1.0	-52.94	329.29	3.60	-49.34
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004775047	0	34	-1.0	-45.33	301.67	1.54	-43.79
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004775048	0	34	-1.0	-39.50	313.00	0.38	-39.12
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004775049	0	40	-1.0	-47.33	340.15	1.91	-45.42
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004775050	0	39	-1.0	-49.19	330.71	1.55	-47.64
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004775051	0	41	-1.0	-48.06	334.36	2.69	-45.37
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004775052	0	41	-1.0	-48.42	334.89	3.15	-45.27
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004775053	0	39	-1.0	-45.48	329.64	1.94	-43.54
CC(C)OCCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004775054	0	33	-1.0	-51.09	299.11	1.70	-49.39
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004775055	0	41	-1.0	-43.08	341.25	-1.41	-44.49
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004775056	0	43	0.0	-54.23	349.25	2.30	-51.93
C#CCOCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004775057	0	33	-1.0	-50.30	304.50	0.60	-49.70
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004775058	0	33	-1.0	-48.75	297.51	1.75	-47.00
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004775059	0	32	-1.0	-45.15	289.09	-3.44	-48.59
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004775060	0	31	-1.0	-45.54	301.56	0.76	-44.78
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004775061	0	39	-1.0	-49.04	321.70	2.78	-46.26
CC(C)OCCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004775062	0	38	-1.0	-48.13	326.14	2.56	-45.57
CC1=CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)=CN1C	REAL250004775063	0	38	-1.0	-57.56	330.12	2.25	-55.31
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCOC(C)C)O1	REAL250004775064	0	33	-1.0	-47.58	300.89	-2.40	-49.98
CCCCCCOCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775065	0	45	-1.0	-52.10	363.25	4.74	-47.36
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004775066	0	30	-1.0	-48.79	279.79	2.28	-46.51
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004775067	0	37	-1.0	-56.07	316.32	2.71	-53.36
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004775068	0	36	-1.0	-48.74	314.07	4.09	-44.65
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004775069	0	37	-1.0	-50.84	296.33	1.53	-49.31
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004775070	0	33	-1.0	-47.81	293.00	3.90	-43.91
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004775071	0	36	-1.0	-54.78	312.01	4.07	-50.71
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004775072	0	37	-1.0	-54.10	317.17	3.86	-50.24
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004775073	0	34	-1.0	-52.84	301.16	4.17	-48.67
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004775074	0	36	-1.0	-49.43	309.53	4.45	-44.98
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004775075	0	42	-1.0	-50.37	322.53	4.61	-45.76
CCC(CC)S(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1	REAL250004775076	0	40	-1.0	-53.49	333.02	4.84	-48.65
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004775077	0	33	-1.0	-46.70	293.14	3.91	-42.79
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC	REAL250004775078	0	40	-1.0	-55.00	331.01	3.73	-51.27
CCC(CC)S(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004775079	0	35	-1.0	-57.17	306.99	1.74	-55.43
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004775080	0	36	-1.0	-53.36	310.29	4.16	-49.20
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004775081	0	39	-1.0	-51.10	324.52	5.06	-46.04
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004775082	0	36	-1.0	-51.26	307.01	4.48	-46.78
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(OC)=C1	REAL250004775083	0	40	-1.0	-54.72	329.85	3.82	-50.90
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004775084	0	36	-1.0	-49.00	307.84	0.53	-48.47
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004775085	0	40	-1.0	-52.64	308.70	4.21	-48.43
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004775086	0	33	-1.0	-54.41	292.85	4.26	-50.15
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004775087	0	33	-1.0	-49.13	287.14	3.87	-45.26
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004775088	0	33	-1.0	-49.38	297.04	4.29	-45.09
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004775089	0	32	-1.0	-51.56	275.29	2.01	-49.55
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004775090	0	33	-1.0	-49.43	293.34	3.50	-45.93
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004775091	0	33	-1.0	-52.62	288.40	3.34	-49.28
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004775092	0	33	-1.0	-54.00	293.30	3.50	-50.50
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004775093	0	33	-1.0	-52.60	297.05	4.28	-48.32
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004775094	0	34	-1.0	-53.82	295.26	3.05	-50.77
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004775095	0	37	-1.0	-53.21	310.14	3.12	-50.09
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004775096	0	33	-1.0	-59.34	285.29	3.86	-55.48
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004775097	0	33	-1.0	-55.12	280.32	3.78	-51.34
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004775098	0	39	-1.0	-50.09	324.51	5.19	-44.90
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004775099	0	39	-1.0	-51.19	304.85	3.91	-47.28
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004775100	0	42	-1.0	-54.38	340.89	5.72	-48.66
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004775101	0	30	-1.0	-53.88	271.48	2.65	-51.23
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004775102	0	33	-1.0	-53.18	281.48	2.46	-50.72
CCC(CC)S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004775103	0	37	-1.0	-51.64	298.04	3.88	-47.76
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(COC)=C1	REAL250004775104	0	40	-1.0	-56.91	335.80	3.52	-53.39
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004775105	0	34	-1.0	-50.06	296.61	4.45	-45.61
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004775106	0	42	-1.0	-50.28	345.92	5.86	-44.42
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004775107	0	37	-1.0	-57.49	309.79	3.07	-54.42
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1	REAL250004775108	0	40	-1.0	-50.67	332.19	3.66	-47.01
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004775109	0	36	-1.0	-52.77	306.34	2.45	-50.32
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004775110	0	34	-1.0	-48.41	301.12	4.17	-44.24
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004775111	0	36	-1.0	-53.55	296.56	4.39	-49.16
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004775112	0	39	-1.0	-53.86	317.50	5.04	-48.82
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004775113	0	39	-1.0	-56.27	323.54	5.12	-51.15
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004775114	0	42	-1.0	-49.64	329.30	4.78	-44.86
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(CC)CC)C=C1	REAL250004775115	0	40	-1.0	-53.26	331.57	4.02	-49.24
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004775116	0	33	-1.0	-53.22	286.73	3.84	-49.38
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004775117	0	36	-1.0	-47.62	309.52	4.45	-43.17
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004775118	0	30	-1.0	-53.05	271.50	2.70	-50.35
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004775119	0	33	-1.0	-52.35	291.69	3.93	-48.42
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(C)=C1	REAL250004775120	0	42	-1.0	-52.09	341.11	5.56	-46.53
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004775121	0	36	-1.0	-53.63	300.26	1.90	-51.73
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C(CC)CC)=C1	REAL250004775122	0	39	-1.0	-48.11	326.33	2.18	-45.93
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004775123	0	35	-1.0	-58.16	297.76	2.48	-55.68
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004775124	0	35	-1.0	-67.38	304.44	2.64	-64.74
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(CC)CC)C=C1	REAL250004775125	0	39	-1.0	-54.66	323.20	5.22	-49.44
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004775126	0	39	-1.0	-53.65	317.70	5.07	-48.58
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004775127	0	36	-1.0	-53.96	308.54	4.42	-49.54
CCC(CC)S(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C	REAL250004775128	0	40	-1.0	-53.85	332.10	4.89	-48.96
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004775129	0	36	-1.0	-55.87	302.14	4.47	-51.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004775130	0	39	-1.0	-56.41	318.69	4.98	-51.43
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1	REAL250004775131	0	40	-1.0	-54.31	330.48	4.77	-49.54
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=C1	REAL250004775132	0	40	-1.0	-52.87	332.62	3.69	-49.18
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004775133	0	45	-1.0	-49.67	345.29	5.36	-44.31
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004775134	0	35	-1.0	-51.81	305.42	2.13	-49.68
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004775135	0	33	-1.0	-53.23	285.15	1.49	-51.74
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004775136	0	37	-1.0	-50.56	296.70	3.81	-46.75
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004775137	0	36	-1.0	-53.73	303.38	3.29	-50.44
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004775138	0	40	-1.0	-53.66	330.58	5.43	-48.23
CCC(CC)S(=O)(=O)[N-]C(=O)COC1=CC=CC(C)=C1	REAL250004775139	0	40	-1.0	-53.93	333.01	4.83	-49.10
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004775140	0	30	-1.0	-48.07	288.51	3.33	-44.74
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004775141	0	40	-1.0	-53.36	334.45	5.56	-47.80
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004775142	0	39	-1.0	-51.13	319.45	4.84	-46.29
CCC(CC)S(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004775143	0	36	-1.0	-60.16	307.29	3.01	-57.15
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004775144	0	40	-1.0	-56.58	326.30	5.71	-50.87
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(COC)C=C1	REAL250004775145	0	40	-1.0	-54.80	335.37	3.51	-51.29
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004775146	0	37	-1.0	-55.84	314.80	0.56	-55.28
CCC(CC)S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004775147	0	31	-1.0	-52.46	286.98	2.47	-49.99
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004775148	0	36	-1.0	-55.17	310.22	4.09	-51.08
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004775149	0	42	-1.0	-49.54	337.95	5.60	-43.94
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004775150	0	34	-1.0	-52.84	279.89	4.25	-48.59
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004775151	0	40	-1.0	-53.26	334.44	5.57	-47.69
CCC(CC)S(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004775152	0	34	-1.0	-45.70	292.18	-1.53	-47.23
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)SC	REAL250004775153	0	33	-1.0	-51.78	284.62	2.41	-49.37
CCSCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775154	0	36	-1.0	-47.38	308.88	3.50	-43.88
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(CC)CC)O1	REAL250004775155	0	36	-1.0	-54.63	306.13	3.28	-51.35
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004775156	0	37	-1.0	-65.68	315.24	0.58	-65.10
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004775157	0	40	-1.0	-50.30	321.39	1.92	-48.38
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004775158	0	36	-1.0	-48.00	305.55	2.58	-45.42
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1COC	REAL250004775159	0	40	-1.0	-53.03	328.61	3.66	-49.37
CCC1=C(C(=O)[N-]S(=O)(=O)C(CC)CC)C=NN1C	REAL250004775160	0	39	-1.0	-54.22	322.60	2.65	-51.57
CCC1=NNC(C(=O)[N-]S(=O)(=O)C(CC)CC)=C1	REAL250004775161	0	36	-1.0	-48.41	304.83	1.41	-47.00
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004775162	0	40	-1.0	-51.65	320.60	2.48	-49.17
CCC(CC)S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004775163	0	35	-1.0	-51.56	287.80	0.66	-50.90
CCC(CC)S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004775164	0	35	-1.0	-47.55	296.79	3.06	-44.49
CCC(CC)S(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004775165	0	43	-1.0	-53.01	339.16	4.27	-48.74
CCC(CC)S(=O)(=O)[N-]C(=O)CCCOC	REAL250004775166	0	36	-1.0	-51.20	297.85	1.21	-49.99
CCOC(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775167	0	36	-1.0	-53.10	297.90	2.32	-50.78
CCOCCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775168	0	39	-1.0	-51.12	320.13	2.21	-48.91
CCC(CC)S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004775169	0	39	-1.0	-47.81	318.91	2.19	-45.62
CCC(CC)S(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004775170	0	37	-1.0	-55.24	313.62	1.40	-53.84
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004775171	0	34	-1.0	-59.60	285.65	2.21	-57.39
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004775172	0	33	-1.0	-43.56	297.26	3.01	-40.55
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004775173	0	37	-1.0	-50.43	315.25	2.52	-47.91
CCC(CC)S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004775174	0	37	-1.0	-52.88	308.93	3.18	-49.70
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004775175	0	36	-1.0	-55.17	302.14	4.48	-50.69
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004775176	0	39	-1.0	-50.43	305.88	3.97	-46.46
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775177	0	40	-1.0	-61.11	329.92	5.12	-55.99
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004775178	0	39	-1.0	-54.42	313.53	4.95	-49.47
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004775179	0	33	-1.0	-49.02	293.10	3.33	-45.69
CCCCC(CC)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775180	0	44	-1.0	-41.02	337.04	5.81	-35.21
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004775181	0	37	-1.0	-59.64	323.01	4.96	-54.68
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC)C1=CC=CC=C1	REAL250004775182	0	42	-1.0	-51.80	339.17	5.56	-46.24
CCCCCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775183	0	41	-1.0	-49.28	329.10	4.51	-44.77
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775184	0	40	-1.0	-52.23	336.59	0.05	-52.18
CCC(CC)S(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004775185	0	36	-1.0	-56.87	303.49	-0.31	-57.18
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004775186	0	37	-1.0	-55.75	298.78	2.38	-53.37
CCC(CC)S(=O)(=O)[N-]C(=O)CSCCOC	REAL250004775187	0	37	-1.0	-49.15	321.30	1.80	-47.35
CCOC1CC1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775188	0	37	-1.0	-49.43	309.19	2.09	-47.34
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004775189	0	34	-1.0	-45.39	286.89	2.39	-43.00
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775190	0	37	-1.0	-45.40	305.65	3.07	-42.33
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C(C)C	REAL250004775191	0	40	-1.0	-47.53	330.18	3.58	-43.95
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004775192	0	36	-1.0	-47.86	302.32	-0.08	-47.94
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004775193	0	33	-1.0	-54.96	284.65	2.49	-52.47
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004775194	0	40	-1.0	-52.47	330.90	5.64	-46.83
C=CCSCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775195	0	34	-1.0	-50.70	300.44	3.29	-47.41
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004775196	0	33	-1.0	-54.31	281.05	2.33	-51.98
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004775197	0	39	-1.0	-56.50	328.47	3.95	-52.55
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004775198	0	37	-1.0	-56.25	304.97	4.15	-52.10
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(COC)O1	REAL250004775199	0	37	-1.0	-55.22	318.31	1.55	-53.67
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004775200	0	36	-1.0	-49.86	302.50	4.45	-45.41
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004775201	0	38	-1.0	-53.79	316.20	3.62	-50.17
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004775202	0	37	-1.0	-48.74	313.31	2.17	-46.57
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004775203	0	47	-1.0	-49.63	351.52	5.01	-44.62
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004775204	0	40	-1.0	-60.41	325.12	4.26	-56.15
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004775205	0	36	-1.0	-49.58	305.26	3.31	-46.27
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004775206	0	36	-1.0	-49.01	314.32	4.26	-44.75
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004775207	0	35	-1.0	-48.66	301.47	2.55	-46.11
CCC(CC)S(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004775208	0	40	-1.0	-54.07	337.59	4.67	-49.40
CCC(CC)S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004775209	0	40	-1.0	-53.06	322.20	3.65	-49.41
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775210	0	39	-1.0	-47.53	322.63	0.73	-46.80
CCC(CC)S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004775211	0	36	-1.0	-49.00	305.51	2.36	-46.64
CCC(CC)S(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004775212	0	36	-1.0	-50.24	298.76	1.37	-48.87
CCC(CC)S(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004775213	0	36	-1.0	-51.14	305.91	3.36	-47.78
CCCCSCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775214	0	39	-1.0	-50.32	330.61	4.29	-46.03
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004775215	0	33	-1.0	-54.06	291.70	3.93	-50.13
CCC(CC)S(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004775216	0	36	-1.0	-54.63	311.86	1.12	-53.51
CCC(CC)S(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004775217	0	41	-1.0	-57.33	339.81	-1.51	-58.84
CCC(CC)S(=O)(=O)[N-]C(=O)CCSC	REAL250004775218	0	33	-1.0	-47.30	287.84	2.64	-44.66
CCC(CC)S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004775219	0	39	-1.0	-51.54	322.08	3.81	-47.73
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004775220	0	38	-1.0	-50.20	319.82	3.13	-47.07
CCC(CC)S(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004775221	0	42	-1.0	-46.93	340.49	1.12	-45.81
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775222	0	38	-1.0	-49.48	323.33	3.31	-46.17
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004775223	0	36	-1.0	-72.12	306.96	2.56	-69.56
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004775223	1	36	-1.0	-57.96	304.74	2.55	-55.41
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004775224	0	30	-1.0	-46.06	286.64	3.21	-42.85
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(CC)CC)S1	REAL250004775225	0	36	-1.0	-53.66	315.24	4.31	-49.35
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1OC	REAL250004775226	0	40	-1.0	-60.89	329.46	4.87	-56.02
CCCCCCCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775227	0	47	-1.0	-49.50	372.09	6.07	-43.43
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004775228	0	37	-1.0	-60.58	307.64	4.17	-56.41
CCCCCCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775229	0	44	-1.0	-49.27	350.17	5.28	-43.99
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004775230	0	42	-1.0	-52.46	335.73	5.28	-47.18
CCC(CC)S(=O)(=O)[N-]C(=O)C(OC)C1=CC=CC=C1	REAL250004775231	0	40	-1.0	-54.64	335.45	4.42	-50.22
CCC(CC)S(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004775232	0	42	-1.0	-51.01	345.58	5.96	-45.05
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004775233	0	39	-1.0	-48.50	323.66	1.95	-46.55
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004775234	0	36	-1.0	-63.18	309.47	4.12	-59.06
CCCSCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775235	0	36	-1.0	-50.51	308.71	3.50	-47.01
CCC(CC)S(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004775236	0	37	-1.0	-51.58	300.30	4.07	-47.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=C1	REAL250004775237	0	36	-1.0	-51.97	308.10	0.51	-51.46
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004775238	0	32	-1.0	-48.22	292.77	2.44	-45.78
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004775239	0	35	-1.0	-64.28	303.84	-1.72	-66.00
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004775240	0	36	-1.0	-60.02	305.67	3.03	-56.99
CCC(CC)S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004775241	0	41	-1.0	-51.94	323.87	5.24	-46.70
CCC(CC)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004775242	0	40	-1.0	-51.51	332.56	5.64	-45.87
CCC(CC)S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004775243	0	37	-1.0	-53.49	298.54	3.98	-49.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004775244	0	36	-1.0	-49.16	297.72	3.46	-45.70
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C(CC)CC)=C1	REAL250004775245	0	40	-1.0	-57.28	332.07	4.03	-53.25
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004775246	0	39	-1.0	-51.63	326.90	2.95	-48.68
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004775247	0	29	-1.0	-51.68	280.83	1.29	-50.39
CCCCSC(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775248	0	42	-1.0	-51.57	349.06	4.86	-46.71
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004775249	0	35	-1.0	-50.00	308.88	2.28	-47.72
CCC(CC)S(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004775250	0	42	-1.0	-50.25	348.17	4.80	-45.45
CCOC(CC)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775251	0	39	-1.0	-52.03	318.06	3.14	-48.89
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004775252	0	42	-1.0	-53.42	339.51	3.80	-49.62
CCCC(C)=CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775253	0	39	-1.0	-51.00	315.65	4.18	-46.82
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004775254	0	36	-1.0	-50.44	314.80	4.27	-46.17
CCC1=C(C(=O)[N-]S(=O)(=O)C(CC)CC)SC=C1	REAL250004775255	0	36	-1.0	-52.81	309.30	4.08	-48.73
CCC(CC)S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004775256	0	32	-1.0	-65.06	284.61	-1.51	-66.57
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004775257	0	40	-1.0	-57.17	323.23	5.65	-51.52
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004775258	0	40	-1.0	-53.53	329.33	3.93	-49.60
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004775259	0	39	-1.0	-49.23	311.00	4.19	-45.04
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004775260	0	45	-1.0	-50.61	339.94	5.10	-45.51
CCC(CC)S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004775261	0	36	-1.0	-52.69	297.95	2.36	-50.33
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004775262	0	43	-1.0	-49.04	341.96	5.64	-43.40
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C(CC)CC)S1	REAL250004775263	0	35	-1.0	-51.98	309.89	2.30	-49.68
C=CCCOCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775264	0	37	-1.0	-51.95	311.97	2.97	-48.98
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004775265	0	36	-1.0	-67.71	304.51	1.62	-66.09
CCC(CC)S(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004775266	0	40	-1.0	-49.57	332.24	0.68	-48.89
CCC(CC)S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004775267	0	34	-1.0	-46.14	283.22	-1.05	-47.19
CCCOCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775268	0	36	-1.0	-52.30	299.18	2.42	-49.88
CCCCOC(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775269	0	42	-1.0	-52.86	340.88	3.88	-48.98
CCC(CC)S(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004775270	0	42	-1.0	-52.05	338.22	3.70	-48.35
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004775271	0	45	-1.0	-52.92	358.45	4.40	-48.52
CCC(CC)S(=O)(=O)[N-]C(=O)CCCCOC	REAL250004775272	0	39	-1.0	-48.86	319.75	2.00	-46.86
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775273	0	40	-1.0	-52.94	332.21	3.67	-49.27
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004775274	0	40	-1.0	-54.01	328.65	3.30	-50.71
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004775275	0	38	-1.0	-53.75	316.30	3.07	-50.68
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004775276	0	32	-1.0	-52.34	288.83	1.58	-50.76
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004775277	0	33	-1.0	-55.85	299.04	2.06	-53.79
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC)OC	REAL250004775278	0	36	-1.0	-50.91	296.13	2.19	-48.72
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004775279	0	33	-1.0	-49.45	279.24	1.94	-47.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004775280	0	36	-1.0	-48.42	312.22	-1.17	-49.59
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004775281	0	33	-1.0	-47.26	288.72	3.48	-43.78
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004775282	0	36	-1.0	-52.69	305.93	2.18	-50.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=NN1CC	REAL250004775283	0	39	-1.0	-48.50	316.10	3.64	-44.86
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004775284	0	39	-1.0	-51.42	324.10	5.02	-46.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004775285	0	42	-1.0	-51.06	315.64	4.32	-46.74
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004775286	0	36	-1.0	-51.32	295.49	1.92	-49.40
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004775287	0	37	-1.0	-47.01	323.55	4.75	-42.26
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004775288	0	33	-1.0	-58.23	291.59	3.91	-54.32
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004775289	0	40	-1.0	-49.65	310.12	1.91	-47.74
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004775290	0	45	-1.0	-50.36	336.76	5.02	-45.34
CCCC(C)CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775291	0	41	-1.0	-49.03	320.63	4.13	-44.90
CCSC(C(=O)[N-]S(=O)(=O)C(CC)CC)C(C)C	REAL250004775292	0	42	-1.0	-52.21	339.76	4.73	-47.48
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004775293	0	44	-1.0	-49.33	337.96	4.63	-44.70
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004775294	0	36	-1.0	-59.43	306.27	4.50	-54.93
CCC(CC)S(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004775295	0	40	-1.0	-56.75	329.19	2.46	-54.29
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004775296	0	42	-1.0	-51.79	341.30	5.55	-46.24
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004775297	0	37	-1.0	-48.71	296.29	1.55	-47.16
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004775298	0	29	-1.0	-56.36	266.45	0.61	-55.75
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004775299	0	43	-1.0	-51.70	327.96	4.94	-46.76
CCC(CC)S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004775300	0	39	-1.0	-56.70	327.01	3.15	-53.55
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775301	0	43	-1.0	-55.44	353.38	2.54	-52.90
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004775302	0	32	-1.0	-54.68	277.14	-0.99	-55.67
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004775303	0	34	-1.0	-61.29	300.12	2.93	-58.36
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004775304	0	42	-1.0	-51.89	341.03	5.55	-46.34
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004775305	0	39	-1.0	-52.16	305.50	3.79	-48.37
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004775306	0	36	-1.0	-70.48	303.27	2.92	-67.56
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004775307	0	40	-1.0	-51.93	325.00	5.41	-46.52
CCC(CC)S(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004775308	0	37	-1.0	-52.38	314.31	-0.89	-53.27
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004775309	0	42	-1.0	-50.28	339.47	5.64	-44.64
CCC(CC)S(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004775310	0	40	-1.0	-49.88	335.81	-0.11	-49.99
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004775311	0	40	-1.0	-50.75	319.00	4.61	-46.14
CCC(CC)S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004775312	0	44	-1.0	-49.79	341.31	4.62	-45.17
CCC(CC(=O)[N-]S(=O)(=O)C(CC)CC)C(C)C	REAL250004775313	0	44	-1.0	-49.98	330.16	4.33	-45.65
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)COC	REAL250004775314	0	36	-1.0	-47.74	296.46	1.14	-46.60
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004775315	0	36	-1.0	-49.64	307.00	4.47	-45.17
CCC(CC)S(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004775316	0	41	-1.0	-57.82	334.33	2.07	-55.75
CCC(CC)S(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004775317	0	36	-1.0	-57.82	308.85	4.03	-53.79
CCC(CC)S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004775318	0	38	-1.0	-50.98	314.52	3.35	-47.63
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004775319	0	41	-1.0	-52.32	331.16	2.90	-49.42
CCC(CC)S(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004775320	0	38	-1.0	-63.72	328.24	-0.28	-64.00
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004775321	0	36	-1.0	-54.72	303.27	2.07	-52.65
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004775322	0	34	-1.0	-52.28	306.10	2.85	-49.43
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004775323	0	42	-1.0	-50.45	340.88	5.65	-44.80
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004775324	0	36	-1.0	-53.13	306.67	2.36	-50.77
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004775325	0	35	-1.0	-46.48	302.74	-1.51	-47.99
CCCCOCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775326	0	39	-1.0	-52.10	320.67	3.21	-48.89
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004775327	0	35	-1.0	-46.92	301.74	5.09	-41.83
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(=O)NC)CCC1	REAL250004775328	0	40	-1.0	-49.85	323.30	1.35	-48.50
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004775329	0	40	-1.0	-48.87	314.02	2.24	-46.63
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004775330	0	35	-1.0	-51.70	308.82	2.21	-49.49
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004775331	0	36	-1.0	-47.68	306.23	3.18	-44.50
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775332	0	42	-1.0	-60.45	345.28	1.33	-59.12
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1C	REAL250004775333	0	40	-1.0	-52.17	325.70	3.70	-48.47
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004775334	0	37	-1.0	-52.60	307.75	4.91	-47.69
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004775335	0	42	-1.0	-51.49	325.70	4.52	-46.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004775336	0	38	-1.0	-55.96	317.04	0.39	-55.57
CCC(CC)S(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004775337	0	41	-1.0	-53.54	330.78	1.89	-51.65
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775338	0	47	-1.0	-50.69	360.44	5.51	-45.18
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004775339	0	37	-1.0	-48.13	304.24	3.67	-44.46
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004775340	0	39	-1.0	-60.64	324.59	2.83	-57.81
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004775341	0	45	-1.0	-50.36	336.34	5.00	-45.36
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004775342	0	41	-1.0	-48.33	309.56	3.54	-44.79
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004775343	0	45	-1.0	-51.04	345.63	5.27	-45.77
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004775344	0	43	-1.0	-51.08	339.12	3.31	-47.77
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775345	0	40	-1.0	-46.24	327.25	3.02	-43.22
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004775346	0	43	-1.0	-54.17	343.33	4.37	-49.80
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004775347	0	36	-1.0	-54.05	289.53	1.80	-52.25
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004775348	0	38	-1.0	-55.55	300.74	1.81	-53.74
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004775349	0	35	-1.0	-55.49	295.76	0.44	-55.05
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004775350	0	36	-1.0	-50.18	311.61	4.08	-46.10
CCC(CC)S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004775351	0	41	-1.0	-49.98	319.81	3.84	-46.14
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004775352	0	42	-1.0	-51.88	341.45	5.57	-46.31
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004775353	0	36	-1.0	-49.89	310.68	3.90	-45.99
CCC1=C(C(=O)[N-]S(=O)(=O)C(CC)CC)N=CO1	REAL250004775354	0	35	-1.0	-55.21	297.04	-0.23	-55.44
CCCCSCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775355	0	42	-1.0	-47.04	352.28	5.08	-41.96
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004775356	0	43	-1.0	-51.92	339.79	5.28	-46.64
CCC(CC)S(=O)(=O)[N-]C(=O)CCCCSC	REAL250004775357	0	39	-1.0	-48.61	330.81	4.17	-44.44
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004775358	0	37	-1.0	-49.52	296.89	1.41	-48.11
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004775359	0	42	-1.0	-51.33	319.60	4.35	-46.98
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004775360	0	36	-1.0	-60.87	307.19	3.44	-57.43
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004775361	0	45	-1.0	-51.88	326.64	4.82	-47.06
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004775362	0	36	-1.0	-53.22	303.53	3.56	-49.66
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004775363	0	36	-1.0	-51.21	308.55	4.54	-46.67
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004775364	0	43	-1.0	-51.56	342.48	3.23	-48.33
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)CC	REAL250004775365	0	41	-1.0	-47.81	310.52	3.68	-44.13
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775366	0	47	-1.0	-50.19	367.75	5.78	-44.41
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004775367	0	43	-1.0	-50.32	336.44	2.98	-47.34
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004775368	0	39	-1.0	-54.65	325.87	4.39	-50.26
CCC(CC)S(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004775369	0	45	-1.0	-49.75	350.79	5.55	-44.20
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004775370	0	40	-1.0	-61.86	334.46	3.42	-58.44
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004775371	0	35	-1.0	-50.67	291.88	2.64	-48.03
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775372	0	47	-1.0	-48.86	364.05	5.72	-43.14
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004775373	0	42	-1.0	-51.34	325.00	4.54	-46.80
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004775374	0	36	-1.0	-59.00	306.69	4.54	-54.46
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004775375	0	33	-1.0	-52.82	288.36	3.28	-49.54
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004775376	0	31	-1.0	-46.36	293.54	3.30	-43.06
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004775377	0	36	-1.0	-55.30	302.54	3.15	-52.15
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004775378	0	39	-1.0	-49.81	312.41	4.22	-45.59
C=CCOCCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775379	0	40	-1.0	-51.25	333.01	2.76	-48.49
CCC(CC)S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004775380	0	32	-1.0	-44.06	282.31	2.54	-41.52
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004775381	0	45	-1.0	-50.16	334.67	5.02	-45.14
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004775382	0	39	-1.0	-54.69	324.87	2.71	-51.98
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775383	0	47	-1.0	-51.40	361.83	5.40	-46.00
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004775384	0	36	-1.0	-50.52	304.83	3.12	-47.40
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004775385	0	44	-1.0	-49.72	331.40	4.37	-45.35
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004775386	0	43	-1.0	-49.20	336.36	2.99	-46.21
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004775387	0	35	-1.0	-56.45	292.11	2.48	-53.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CC)CCC1	REAL250004775388	0	39	-1.0	-52.85	305.38	3.76	-49.09
CCC(CC)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004775389	0	42	-1.0	-51.84	325.60	4.93	-46.91
CCOCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775390	0	36	-1.0	-47.45	298.21	1.41	-46.04
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004775391	0	40	-1.0	-49.09	319.80	2.21	-46.88
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004775392	0	31	-1.0	-50.35	292.44	3.10	-47.25
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004775393	0	34	-1.0	-52.94	301.99	2.03	-50.91
CCC(CC)S(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004775394	0	47	-1.0	-49.30	368.14	5.78	-43.52
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004775395	0	39	-1.0	-50.03	326.76	4.10	-45.93
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004775396	0	36	-1.0	-54.70	308.34	0.39	-54.31
CCC(CC)S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004775397	0	38	-1.0	-55.64	312.71	1.05	-54.59
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004775398	0	40	-1.0	-53.28	318.87	4.62	-48.66
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004775399	0	33	-1.0	-45.22	282.64	2.84	-42.38
CCCC1(C(=O)[N-]S(=O)(=O)C(CC)CC)CC1	REAL250004775400	0	39	-1.0	-51.35	312.91	4.81	-46.54
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC)(CC)CC	REAL250004775401	0	44	-1.0	-52.79	329.63	4.04	-48.75
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CCOC)CCC1	REAL250004775402	0	43	-1.0	-50.17	338.09	3.40	-46.77
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004775403	0	34	-1.0	-59.58	289.91	3.32	-56.26
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004775404	0	40	-1.0	-53.76	316.81	3.22	-50.54
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004775405	0	37	-1.0	-53.18	297.81	1.55	-51.63
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004775406	0	37	-1.0	-51.33	297.54	1.27	-50.06
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004775407	0	39	-1.0	-50.25	314.27	1.85	-48.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004775408	0	39	-1.0	-50.41	320.60	3.83	-46.58
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004775409	0	35	-1.0	-50.47	297.52	2.58	-47.89
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004775410	0	45	-1.0	-51.25	339.26	4.82	-46.43
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775411	0	39	-1.0	-53.15	314.66	5.09	-48.06
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004775412	0	37	-1.0	-49.75	301.76	-0.07	-49.82
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004775413	0	37	-1.0	-46.36	315.66	0.76	-45.60
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004775414	0	35	-1.0	-50.93	291.76	2.57	-48.36
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC1(C)CC	REAL250004775415	0	39	-1.0	-51.19	306.87	3.96	-47.23
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004775416	0	37	-1.0	-52.37	300.94	4.12	-48.25
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004775417	0	41	-1.0	-58.18	336.27	3.70	-54.48
CCC(CC)CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775418	0	41	-1.0	-49.92	313.60	3.90	-46.02
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004775419	0	32	-1.0	-47.24	281.71	2.06	-45.18
CCCC1(C(=O)[N-]S(=O)(=O)C(CC)CC)CCC1	REAL250004775420	0	42	-1.0	-53.32	327.31	4.52	-48.80
CCC(=CC(=O)[N-]S(=O)(=O)C(CC)CC)CC	REAL250004775421	0	39	-1.0	-50.83	312.78	4.13	-46.70
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004775422	0	35	-1.0	-52.02	296.74	2.63	-49.39
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004775423	0	42	-1.0	-50.10	326.01	4.60	-45.50
CCC(CC)S(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004775424	0	40	-1.0	-52.69	318.42	4.60	-48.09
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004775425	0	39	-1.0	-50.42	309.00	4.91	-45.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004775426	0	34	-1.0	-46.10	287.89	2.98	-43.12
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004775427	0	35	-1.0	-52.96	298.51	2.60	-50.36
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004775427	1	35	-1.0	-55.22	298.70	2.18	-53.04
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004775428	0	40	-1.0	-47.91	322.82	4.31	-43.60
CCOC(CC(=O)[N-]S(=O)(=O)C(CC)CC)C(C)C	REAL250004775429	0	45	-1.0	-52.41	351.25	4.03	-48.38
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004775430	0	36	-1.0	-55.88	306.17	3.19	-52.69
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004775431	0	38	-1.0	-47.20	314.48	2.68	-44.52
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775432	0	40	-1.0	-47.12	320.10	5.32	-41.80
CCC(CC)S(=O)(=O)[N-]C(=O)C=CSC	REAL250004775433	0	31	-1.0	-50.86	278.75	2.31	-48.55
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(CC)O1	REAL250004775434	0	40	-1.0	-55.60	321.34	3.43	-52.17
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004775435	0	42	-1.0	-50.94	318.77	5.09	-45.85
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004775436	0	45	-1.0	-52.61	339.43	5.13	-47.48
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004775437	0	36	-1.0	-60.24	305.17	4.46	-55.78
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775438	0	38	-1.0	-56.32	310.30	3.19	-53.13
CCC(CC)S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004775439	0	40	-1.0	-49.34	323.39	5.63	-43.71
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1CC	REAL250004775440	0	40	-1.0	-50.44	337.39	3.42	-47.02
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004775441	0	35	-1.0	-57.30	297.60	2.51	-54.79
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004775442	0	36	-1.0	-52.94	305.36	3.33	-49.61
CCCC(C(=O)[N-]S(=O)(=O)C(CC)CC)C(C)C	REAL250004775443	0	44	-1.0	-40.80	329.87	5.74	-35.06
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004775444	0	40	-1.0	-56.09	324.59	5.08	-51.01
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004775445	0	36	-1.0	-58.44	305.33	1.59	-56.85
CCC(CC)S(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004775446	0	40	-1.0	-58.40	330.98	3.00	-55.40
CCCC(CCC)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775447	0	44	-1.0	-51.79	340.76	4.75	-47.04
CCC(CC)S(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004775448	0	45	-1.0	-48.81	330.47	4.79	-44.02
CCC(CC)S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004775449	0	32	-1.0	-52.40	287.59	3.09	-49.31
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004775450	0	39	-1.0	-48.42	314.71	1.78	-46.64
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004775451	0	43	-1.0	-49.44	330.51	2.69	-46.75
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004775452	0	33	-1.0	-51.75	283.87	2.52	-49.23
CCC(CC)S(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004775453	0	35	-1.0	-50.56	306.83	3.45	-47.11
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C(CC)CC)CC1	REAL250004775454	0	39	-1.0	-49.96	327.61	4.01	-45.95
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004775455	0	36	-1.0	-51.48	303.24	3.15	-48.33
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004775456	0	40	-1.0	-49.83	325.38	3.11	-46.72
CCCN1C=C(C(=O)[N-]S(=O)(=O)C(CC)CC)N=N1	REAL250004775457	0	38	-1.0	-53.83	323.16	1.62	-52.21
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004775458	0	36	-1.0	-47.79	302.69	4.46	-43.33
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC)SC	REAL250004775459	0	36	-1.0	-48.36	306.08	3.16	-45.20
CCC(CC)S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004775460	0	40	-1.0	-53.96	319.87	3.40	-50.56
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004775461	0	37	-1.0	-54.29	296.92	2.64	-51.65
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004775462	0	37	-1.0	-53.85	299.36	3.98	-49.87
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004775463	0	34	-1.0	-49.08	301.79	-1.44	-50.52
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004775464	0	41	-1.0	-51.23	335.40	3.83	-47.40
CCC(C)OCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775465	0	39	-1.0	-53.11	318.29	3.14	-49.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004775466	0	40	-1.0	-55.13	324.18	3.09	-52.04
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004775467	0	35	-1.0	-56.60	305.01	2.06	-54.54
CCC1=C(C(=O)[N-]S(=O)(=O)C(CC)CC)SC=N1	REAL250004775468	0	35	-1.0	-50.76	305.38	2.15	-48.61
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004775469	0	38	-1.0	-50.28	321.27	4.21	-46.07
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004775470	0	38	-1.0	-53.00	321.96	4.21	-48.79
CCC(CC)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004775471	0	40	-1.0	-53.65	311.63	4.21	-49.44
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004775472	0	39	-1.0	-52.77	325.34	3.63	-49.14
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004775473	0	39	-1.0	-51.58	325.67	4.05	-47.53
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](OC)C1=CC=CC=C1	REAL250004775474	0	40	-1.0	-55.17	334.83	4.42	-50.75
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004775475	0	37	-1.0	-53.42	305.69	3.67	-49.75
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004775476	0	39	-1.0	-51.21	301.99	3.84	-47.37
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775477	0	47	-1.0	-49.27	364.89	5.67	-43.60
CCC(CC)S(=O)(=O)[N-]C(=O)COCCCOC	REAL250004775478	0	40	-1.0	-53.84	332.85	1.50	-52.34
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775479	0	47	-1.0	-40.94	358.54	6.60	-34.34
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004775480	0	32	-1.0	-54.15	293.02	2.29	-51.86
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004775481	0	41	-1.0	-49.70	323.82	3.49	-46.21
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004775482	0	33	-1.0	-53.83	297.91	1.67	-52.16
CCC(CC)S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004775483	0	39	-1.0	-53.35	311.56	2.73	-50.62
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004775484	0	42	-1.0	-49.41	336.94	2.52	-46.89
CCC(CC)S(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004775485	0	41	-1.0	-51.82	333.50	4.61	-47.21
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004775486	0	36	-1.0	-58.76	306.89	1.30	-57.46
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004775487	0	41	-1.0	-50.46	330.40	3.47	-46.99
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775488	0	47	-1.0	-50.43	356.64	5.38	-45.05
CCC(CC)S(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004775489	0	35	-1.0	-49.61	304.23	3.33	-46.28
CCCC(=CC(=O)[N-]S(=O)(=O)C(CC)CC)CCC	REAL250004775490	0	45	-1.0	-51.07	355.42	5.64	-45.43
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004775491	0	41	-1.0	-48.88	318.69	3.40	-45.48
CCC(CC)S(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004775492	0	38	-1.0	-48.09	313.00	4.03	-44.06
CCC(CC)S(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004775493	0	39	-1.0	-50.84	325.58	3.95	-46.89
C#CCCCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775494	0	37	-1.0	-49.35	313.36	4.23	-45.12
CCC(CC)S(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004775495	0	37	-1.0	-54.65	304.17	2.61	-52.04
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004775496	0	37	-1.0	-46.62	308.56	2.33	-44.29
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004775497	0	32	-1.0	-50.99	275.83	-1.03	-52.02
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004775498	0	35	-1.0	-52.02	297.82	-0.29	-52.31
CCC(CC)S(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004775499	0	36	-1.0	-63.75	311.29	2.84	-60.91
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004775500	0	42	-1.0	-51.75	337.21	5.42	-46.33
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775501	0	39	-1.0	-54.89	324.75	2.79	-52.10
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004775502	0	29	-1.0	-42.98	274.52	2.53	-40.45
CCC(CC)S(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004775503	0	40	-1.0	-60.75	333.99	1.66	-59.09
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004775504	0	38	-1.0	-49.62	319.34	3.41	-46.21
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775505	0	41	-1.0	-57.03	337.05	4.29	-52.74
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004775506	0	45	-1.0	-51.98	339.25	4.82	-47.16
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004775507	0	36	-1.0	-54.45	308.00	5.20	-49.25
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004775507	1	37	0.0	-66.70	311.01	5.67	-61.03
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004775508	0	37	-1.0	-46.41	312.74	-0.64	-47.05
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004775509	0	40	-1.0	-53.95	315.52	4.73	-49.22
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004775510	0	38	-1.0	-48.59	319.39	3.42	-45.17
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004775511	0	38	-1.0	-52.74	318.27	3.39	-49.35
C#CCOCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775512	0	35	-1.0	-48.23	303.99	1.96	-46.27
C=C(C)C(CC(=O)[N-]S(=O)(=O)C(CC)CC)OCC	REAL250004775513	0	43	-1.0	-52.05	351.36	4.16	-47.89
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775514	0	44	-1.0	-50.33	329.86	4.36	-45.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004775515	0	40	-1.0	-50.96	317.08	2.27	-48.69
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004775516	0	39	-1.0	-51.25	307.80	3.90	-47.35
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=C(C)N(C)N=C1	REAL250004775517	0	40	-1.0	-56.39	334.86	3.17	-53.22
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(CC)CC)O1	REAL250004775518	0	40	-1.0	-53.87	339.08	4.68	-49.19
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004775519	0	33	-1.0	-49.49	288.15	2.40	-47.09
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004775520	0	40	-1.0	-53.53	330.55	3.61	-49.92
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004775521	0	35	-1.0	-58.04	301.73	2.55	-55.49
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004775521	1	35	-1.0	-45.21	301.15	2.79	-42.42
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004775522	0	34	-1.0	-47.42	295.20	0.34	-47.08
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004775523	0	31	-1.0	-46.49	270.64	1.81	-44.68
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(CC)CC	REAL250004775524	0	41	-1.0	-52.08	313.70	3.56	-48.52
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004775525	0	40	-1.0	-59.09	329.12	2.30	-56.79
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)N=C1C	REAL250004775526	0	40	-1.0	-54.74	325.98	1.71	-53.03
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004775527	0	38	-1.0	-53.99	309.57	1.99	-52.00
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004775528	0	35	-1.0	-52.58	287.81	1.59	-50.99
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C(CC)CC)C=C1	REAL250004775529	0	42	-1.0	-50.63	345.58	5.80	-44.83
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004775530	0	36	-1.0	-49.57	305.75	3.08	-46.49
CC#CCCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775531	0	37	-1.0	-51.93	313.71	4.43	-47.50
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004775532	0	37	-1.0	-48.10	296.57	1.19	-46.91
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004775533	0	47	-1.0	-50.72	358.08	5.12	-45.60
CCC(CC)S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004775534	0	37	-1.0	-51.10	296.76	3.83	-47.27
CCC(CC)S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004775535	0	39	-1.0	-49.36	309.17	-0.67	-50.03
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004775536	0	47	0.0	-35.48	343.66	4.42	-31.06
CCC(CC)S(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004775537	0	37	-1.0	-47.90	293.52	2.05	-45.85
CCC(CC)S(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004775538	0	34	-1.0	-56.73	301.20	-1.48	-58.21
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004775539	0	41	-1.0	-51.92	338.78	4.88	-47.04
CCC(CC)S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004775540	0	33	-1.0	-47.20	281.74	-0.93	-48.13
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004775541	0	36	-1.0	-60.32	307.38	2.94	-57.38
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004775542	0	45	-1.0	-47.83	321.08	5.13	-42.70
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004775543	0	32	-1.0	-46.54	282.41	1.92	-44.62
CCC1=CC(C(=O)[N-]S(=O)(=O)C(CC)CC)=NN1C	REAL250004775544	0	39	-1.0	-61.35	325.54	2.66	-58.69
CCC(CC)S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004775545	0	39	-1.0	-49.96	309.78	-0.91	-50.87
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004775546	0	40	-1.0	-53.73	310.91	2.01	-51.72
C#CCCCCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775547	0	40	-1.0	-51.03	334.88	5.03	-46.00
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004775548	0	45	-1.0	-51.67	339.49	4.87	-46.80
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004775549	0	42	-1.0	-51.41	326.91	4.41	-47.00
CCCN1C=C(C(=O)[N-]S(=O)(=O)C(CC)CC)C=N1	REAL250004775550	0	39	-1.0	-52.51	328.16	3.12	-49.39
CCC(CC)S(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004775551	0	39	-1.0	-50.80	317.39	1.99	-48.81
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004775552	0	39	-1.0	-52.51	323.02	4.26	-48.25
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004775553	0	39	-1.0	-51.47	320.04	4.90	-46.57
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004775554	0	39	-1.0	-51.50	320.01	4.89	-46.61
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCOC(CC)C1	REAL250004775555	0	43	-1.0	-50.83	338.29	3.12	-47.71
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775556	0	41	-1.0	-50.04	315.85	3.85	-46.19
CCC(CC)S(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004775557	0	42	-1.0	-51.25	340.38	2.93	-48.32
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004775558	0	37	-1.0	-51.87	307.46	1.76	-50.11
C=CCC1(C(=O)[N-]S(=O)(=O)C(CC)CC)CCC1	REAL250004775559	0	40	-1.0	-51.24	318.16	4.91	-46.33
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004775560	0	40	-1.0	-51.20	325.02	5.42	-45.78
CCC(CC)S(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004775561	0	40	-1.0	-53.01	316.74	2.36	-50.65
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004775562	0	40	-1.0	-48.04	312.72	2.19	-45.85
CCC(CC)S(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004775563	0	43	-1.0	-59.64	338.82	3.59	-56.05
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004775564	0	38	-1.0	-52.74	318.27	3.39	-49.35
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004775565	0	30	-1.0	-49.80	288.80	3.24	-46.56
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004775566	0	37	-1.0	-50.22	313.67	3.21	-47.01
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004775567	0	42	-1.0	-51.64	318.21	4.22	-47.42
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004775568	0	30	-1.0	-50.60	288.51	3.26	-47.34
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004775569	0	43	-1.0	-54.63	331.20	2.74	-51.89
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CN(CC)N=C1	REAL250004775570	0	39	-1.0	-53.08	327.04	3.02	-50.06
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004775571	0	39	-1.0	-53.22	324.88	2.85	-50.37
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775572	0	42	-1.0	-51.51	338.85	5.54	-45.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1OC	REAL250004775573	0	40	-1.0	-60.64	329.03	4.83	-55.81
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004775574	0	35	-1.0	-54.46	297.74	2.77	-51.69
CCC(CC)S(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004775575	0	37	-1.0	-50.51	309.92	1.13	-49.38
CCC(CC)S(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004775576	0	33	-1.0	-55.14	284.96	2.50	-52.64
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775577	0	43	-1.0	-53.37	339.79	2.92	-50.45
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004775578	0	33	-1.0	-57.41	282.20	0.84	-56.57
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](CC)CC1	REAL250004775579	0	45	-1.0	-50.98	344.32	5.20	-45.78
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004775580	0	42	-1.0	-51.33	321.57	4.39	-46.94
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004775581	0	37	-1.0	-58.38	308.24	-0.22	-58.60
CCC(CC)S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004775582	0	37	-1.0	-47.59	298.04	1.49	-46.10
CCC(CC)S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004775583	0	35	-1.0	-49.87	289.64	2.69	-47.18
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004775584	0	36	-1.0	-47.58	295.90	3.06	-44.52
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004775585	0	40	-1.0	-54.41	311.28	4.58	-49.83
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004775586	0	33	-1.0	-50.96	283.43	2.32	-48.64
CCC(CC)S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004775587	0	35	-1.0	-48.26	299.31	1.14	-47.12
CCC(CC)S(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004775588	0	39	-1.0	-51.15	312.27	3.32	-47.83
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004775589	0	37	-1.0	-57.32	305.10	1.35	-55.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1(OC)CCCCC1	REAL250004775590	0	43	-1.0	-50.76	329.20	3.00	-47.76
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004775591	0	42	-1.0	-52.02	321.76	4.24	-47.78
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004775592	0	43	-1.0	-55.14	331.71	3.80	-51.34
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004775593	0	35	-1.0	-54.45	302.18	1.62	-52.83
CCOC1CC(CC(=O)[N-]S(=O)(=O)C(CC)CC)C1	REAL250004775594	0	43	-1.0	-54.04	345.82	3.38	-50.66
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004775595	0	37	-1.0	-46.20	303.09	-0.60	-46.80
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004775596	0	39	-1.0	-48.15	324.35	2.70	-45.45
CCC(CC)S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004775597	0	36	-1.0	-50.05	291.88	3.26	-46.79
CCC1=NC(C(=O)[N-]S(=O)(=O)C(CC)CC)=CO1	REAL250004775598	0	35	-1.0	-54.67	301.03	-0.30	-54.97
CCOC1=NC(C(=O)[N-]S(=O)(=O)C(CC)CC)=CO1	REAL250004775599	0	36	-1.0	-52.74	312.35	-1.89	-54.63
CCC(CC)S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004775600	0	40	-1.0	-51.97	314.83	4.50	-47.47
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004775601	0	34	-1.0	-59.96	303.98	4.05	-55.91
CCC(CC)S(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004775602	0	37	-1.0	-58.71	309.17	2.84	-55.87
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O	REAL250004775603	0	43	-1.0	-61.84	342.35	3.76	-58.08
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004775604	0	42	-1.0	-50.65	320.69	4.42	-46.23
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004775605	0	39	-1.0	-51.44	319.61	4.88	-46.56
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004775606	0	31	-1.0	-51.14	271.15	1.69	-49.45
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004775607	0	38	-1.0	-58.65	319.68	3.17	-55.48
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004775608	0	36	-1.0	-52.87	292.73	3.35	-49.52
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004775609	0	37	-1.0	-50.51	315.11	4.64	-45.87
CCC(CC)S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004775610	0	33	-1.0	-49.29	276.26	2.72	-46.57
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004775611	0	39	-1.0	-49.15	316.39	4.05	-45.10
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004775612	0	37	-1.0	-52.61	320.27	4.66	-47.95
CCOCC1(C(=O)[N-]S(=O)(=O)C(CC)CC)CC1	REAL250004775613	0	40	-1.0	-51.91	323.53	3.71	-48.20
CCC(CC)S(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004775614	0	40	-1.0	-55.57	314.65	3.56	-52.01
CCC(CC)S(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004775615	0	34	-1.0	-52.31	302.85	3.15	-49.16
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCCC1CC	REAL250004775616	0	45	-1.0	-50.08	333.26	4.90	-45.18
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775617	0	44	-1.0	-52.30	335.20	4.33	-47.97
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004775618	0	33	-1.0	-50.29	286.24	3.08	-47.21
CCCCC(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775619	0	41	-1.0	-50.28	324.77	4.23	-46.05
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004775620	0	32	-1.0	-43.43	268.80	1.13	-42.30
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004775621	0	40	-1.0	-51.15	308.88	2.19	-48.96
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004775622	0	39	-1.0	-52.46	305.64	2.50	-49.96
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004775623	0	29	-1.0	-52.44	266.75	0.72	-51.72
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004775624	0	35	-1.0	-57.48	307.55	2.09	-55.39
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004775625	0	34	-1.0	-44.56	301.75	2.97	-41.59
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004775626	0	39	-1.0	-47.12	319.49	4.20	-42.92
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004775627	0	36	-1.0	-40.97	295.58	2.81	-38.16
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004775628	0	39	-1.0	-49.61	306.14	1.64	-47.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004775629	0	36	-1.0	-47.68	299.55	3.43	-44.25
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004775630	0	44	0.0	-41.03	322.82	3.63	-37.40
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004775630	1	43	-1.0	-51.47	329.48	1.91	-49.56
CCC1=C(C(=O)[N-]S(=O)(=O)C(CC)CC)C=CO1	REAL250004775631	0	36	-1.0	-53.73	302.96	3.24	-50.49
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004775632	0	40	-1.0	-51.39	313.94	2.26	-49.13
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004775633	0	37	-1.0	-51.11	313.49	1.55	-49.56
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004775634	0	37	-1.0	-59.80	305.10	3.75	-56.05
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004775635	0	40	-1.0	-47.59	305.70	1.91	-45.68
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004775636	0	32	-1.0	-55.34	287.25	1.94	-53.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004775637	0	39	-1.0	-54.57	322.96	3.86	-50.71
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C(CC)CC)=C1	REAL250004775638	0	38	-1.0	-51.93	318.64	3.43	-48.50
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004775639	0	32	-1.0	-46.23	292.57	2.43	-43.80
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004775640	0	41	-1.0	-57.21	333.22	4.22	-52.99
CCC(CC)S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004775641	0	36	-1.0	-55.02	311.02	0.51	-54.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004775642	0	37	-1.0	-47.31	309.24	4.28	-43.03
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004775643	0	35	-1.0	-48.60	308.87	2.37	-46.23
CCC(CC)S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004775644	0	36	-1.0	-49.86	311.22	1.73	-48.13
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004775645	0	41	-1.0	-46.91	329.94	3.70	-43.21
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004775646	0	37	-1.0	-50.29	314.80	5.01	-45.28
CCC(CC)S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004775647	0	32	-1.0	-48.38	277.26	2.44	-45.94
CCC(CC)S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004775648	0	38	-1.0	-51.79	308.43	1.74	-50.05
CCC(CC)S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004775649	0	35	-1.0	-52.45	289.81	0.81	-51.64
CCC(CC)S(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004775650	0	37	-1.0	-53.57	302.49	2.90	-50.67
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004775651	0	35	-1.0	-50.97	297.08	2.60	-48.37
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004775652	0	35	-1.0	-46.61	292.73	2.76	-43.85
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004775653	0	34	-1.0	-52.07	303.08	1.56	-50.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004775654	0	40	-1.0	-49.40	305.72	2.65	-46.75
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004775655	0	38	-1.0	-58.71	321.80	4.62	-54.09
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775656	0	42	-1.0	-51.45	330.23	4.02	-47.43
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004775657	0	35	-1.0	-49.86	303.60	-1.48	-51.34
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004775658	0	37	-1.0	-49.72	297.40	1.47	-48.25
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004775659	0	30	-1.0	-52.21	278.15	2.26	-49.95
CCC(CC)S(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004775660	0	34	-1.0	-46.32	292.78	4.43	-41.89
CCC(C)CCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775661	0	41	-1.0	-49.63	321.47	4.09	-45.54
CCOC1(C(=O)[N-]S(=O)(=O)C(CC)CC)CCCC1	REAL250004775662	0	43	-1.0	-49.42	329.16	3.63	-45.79
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004775663	0	37	-1.0	-57.44	308.13	3.59	-53.85
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCOC1CC	REAL250004775664	0	40	-1.0	-51.06	314.33	2.25	-48.81
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004775665	0	37	-1.0	-50.57	302.24	1.36	-49.21
CCC(CC)S(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004775666	0	47	-1.0	-49.33	362.83	5.42	-43.91
CCC(CC)S(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004775667	0	45	-1.0	-51.43	354.43	3.34	-48.09
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004775668	0	39	-1.0	-50.87	304.84	3.59	-47.28
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004775669	0	33	-1.0	-54.67	293.76	3.47	-51.20
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004775670	0	36	-1.0	-54.70	302.39	3.01	-51.69
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004775671	0	40	-1.0	-53.01	331.02	5.75	-47.26
CCC(CC)S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004775672	0	30	-1.0	-50.07	267.42	1.02	-49.05
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004775673	0	30	-1.0	-52.45	285.21	3.19	-49.26
CCC(CC)S(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004775674	0	40	-1.0	-54.40	319.21	2.80	-51.60
CCCC1=NC(C(=O)[N-]S(=O)(=O)C(CC)CC)=CO1	REAL250004775675	0	38	-1.0	-54.10	322.96	0.49	-53.61
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004775676	0	32	-1.0	-52.55	279.06	-0.19	-52.74
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004775677	0	37	0.0	-58.66	310.75	5.66	-53.00
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004775677	1	36	-1.0	-49.38	307.32	5.16	-44.22
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004775678	0	36	-1.0	-55.54	307.33	3.15	-52.39
CCC(CC)S(=O)(=O)[N-]C(=O)C1(OC)CCOCC1	REAL250004775679	0	41	-1.0	-45.42	311.90	0.91	-44.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004775680	0	39	-1.0	-55.84	321.53	3.64	-52.20
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004775681	0	39	-1.0	-48.34	322.89	3.63	-44.71
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004775682	0	33	-1.0	-54.33	300.17	1.79	-52.54
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004775683	0	40	-1.0	-55.99	322.26	4.11	-51.88
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004775684	0	40	-1.0	-50.42	313.15	4.19	-46.23
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004775685	0	33	-1.0	-52.89	290.04	3.41	-49.48
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004775686	0	38	-1.0	-50.95	320.95	1.33	-49.62
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004775687	0	40	-1.0	-50.13	314.72	4.69	-45.44
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CN=CC(C)=C1	REAL250004775688	0	41	-1.0	-49.63	340.81	4.05	-45.58
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004775689	0	37	-1.0	-47.40	313.72	3.17	-44.23
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004775690	0	30	-1.0	-48.86	266.62	2.34	-46.52
CCC(CC)S(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004775691	0	41	-1.0	-58.30	340.42	4.46	-53.84
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004775692	0	42	-1.0	-52.32	321.82	4.25	-48.07
CCC(CC)S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004775693	0	30	-1.0	-48.41	279.32	2.24	-46.17
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004775694	0	42	-1.0	-51.89	336.73	4.92	-46.97
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004775695	0	40	-1.0	-53.64	326.82	0.87	-52.77
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004775696	0	45	-1.0	-51.79	335.84	4.79	-47.00
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775697	0	38	-1.0	-48.05	312.10	2.05	-46.00
CCC(CC)S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004775698	0	41	-1.0	-49.63	324.75	4.21	-45.42
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775699	0	45	-1.0	-52.85	348.16	5.36	-47.49
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004775700	0	33	-1.0	-50.62	298.46	1.79	-48.83
CCC(CC)S(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004775701	0	40	-1.0	-51.98	326.12	3.40	-48.58
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004775702	0	31	-1.0	-49.98	292.54	3.21	-46.77
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004775703	0	29	-1.0	-54.66	265.30	1.13	-53.53
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC1CC	REAL250004775704	0	42	-1.0	-52.33	322.33	4.42	-47.91
C#CCOC(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775705	0	35	-1.0	-55.05	303.69	2.86	-52.19
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004775706	0	38	-1.0	-54.18	312.39	2.06	-52.12
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004775707	0	37	-1.0	-63.57	308.43	2.31	-61.26
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004775708	0	42	-1.0	-51.50	319.62	4.81	-46.69
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004775709	0	35	-1.0	-49.53	306.22	2.40	-47.13
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004775710	0	37	-1.0	-56.78	308.44	2.26	-54.52
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004775711	0	38	-1.0	-57.14	306.14	3.17	-53.97
CCC(CC)S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004775712	0	34	-1.0	-50.89	298.21	3.54	-47.35
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004775713	0	39	-1.0	-54.88	326.91	2.86	-52.02
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004775714	0	39	-1.0	-53.41	324.44	2.63	-50.78
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004775715	0	36	-1.0	-48.70	313.23	2.90	-45.80
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004775716	0	37	-1.0	-52.26	307.30	4.44	-47.82
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004775717	0	43	-1.0	-50.18	331.19	2.74	-47.44
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004775718	0	35	-1.0	-52.66	300.87	0.65	-52.01
CCC(CC)S(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004775719	0	38	-1.0	-57.20	318.76	-1.63	-58.83
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775720	0	39	-1.0	-51.06	312.69	3.69	-47.37
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004775721	0	35	-1.0	-55.47	291.20	2.81	-52.66
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004775722	0	35	-1.0	-43.92	290.48	2.00	-41.92
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1C	REAL250004775723	0	38	-1.0	-53.09	319.47	1.20	-51.89
CCC(CC)S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004775724	0	37	-1.0	-50.83	304.56	4.04	-46.79
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004775725	0	43	-1.0	-51.95	320.99	4.73	-47.22
CCC(CC)S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004775726	0	34	-1.0	-57.66	291.10	2.99	-54.67
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004775727	0	33	-1.0	-53.40	293.13	3.37	-50.03
CCCC(OC)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775728	0	39	-1.0	-51.40	318.24	2.98	-48.42
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004775729	0	33	-1.0	-61.12	284.59	1.47	-59.65
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004775730	0	32	-1.0	-56.66	289.12	2.37	-54.29
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004775731	0	36	-1.0	-57.03	307.34	0.55	-56.48
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004775732	0	30	-1.0	-57.37	276.59	2.76	-54.61
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004775733	0	42	-1.0	-50.62	330.39	2.31	-48.31
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775734	0	39	-1.0	-51.72	317.48	4.38	-47.34
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004775735	0	29	-1.0	-51.32	266.88	0.86	-50.46
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004775736	0	40	-1.0	-53.17	311.90	4.20	-48.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004775737	0	43	-1.0	-53.47	335.88	3.85	-49.62
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004775738	0	35	-1.0	-55.39	297.97	-0.26	-55.65
CCC(CC)S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004775739	0	39	-1.0	-49.61	317.29	4.49	-45.12
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004775740	0	37	-1.0	-54.67	314.06	2.37	-52.30
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004775741	0	35	-1.0	-51.25	304.60	2.32	-48.93
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004775742	0	35	-1.0	-48.59	309.27	2.41	-46.18
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004775743	0	38	-1.0	-54.15	320.45	1.38	-52.77
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004775744	0	42	-1.0	-47.60	320.00	4.45	-43.15
CCC(CC)S(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004775745	0	40	-1.0	-58.72	323.15	2.68	-56.04
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(CC)CC)O1	REAL250004775746	0	38	-1.0	-51.63	318.89	0.45	-51.18
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004775747	0	36	-1.0	-53.22	307.41	0.62	-52.60
CCC(CC)S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004775748	0	39	-1.0	-50.26	309.59	3.87	-46.39
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004775749	0	33	-1.0	-53.86	297.12	2.18	-51.68
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004775750	0	40	-1.0	-54.83	320.83	1.01	-53.82
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004775751	0	37	-1.0	-48.07	304.65	3.64	-44.43
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004775752	0	35	-1.0	-58.36	299.40	-0.60	-58.96
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775753	0	38	-1.0	-53.97	328.28	5.46	-48.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004775754	0	41	-1.0	-56.09	336.55	3.75	-52.34
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004775755	0	32	-1.0	-54.69	279.67	-0.04	-54.73
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004775756	0	42	-1.0	-50.53	340.89	5.65	-44.88
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004775757	0	35	-1.0	-48.56	308.57	2.53	-46.03
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004775758	0	36	-1.0	-50.21	308.97	3.31	-46.90
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004775759	0	36	-1.0	-50.85	313.26	2.50	-48.35
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004775760	0	33	-1.0	-53.63	279.43	3.29	-50.34
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004775761	0	40	-1.0	-56.65	334.37	3.61	-53.04
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004775762	0	38	-1.0	-51.20	319.14	3.18	-48.02
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775763	0	37	-1.0	-49.62	307.00	3.68	-45.94
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004775764	0	42	-1.0	-53.18	331.43	2.16	-51.02
CCC(CC)S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004775765	0	34	-1.0	-48.05	283.33	0.71	-47.34
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004775766	0	36	-1.0	-50.48	300.54	3.65	-46.83
CCC1=C(C(=O)[N-]S(=O)(=O)C(CC)CC)C=CN1C	REAL250004775767	0	40	-1.0	-60.45	326.59	4.47	-55.98
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004775768	0	39	-1.0	-51.80	307.08	3.85	-47.95
CCC(CC)S(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004775769	0	33	-1.0	-52.30	300.40	2.34	-49.96
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004775770	0	39	-1.0	-48.66	315.60	3.99	-44.67
CCC(CC)S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004775771	0	42	-1.0	-49.17	320.39	4.40	-44.77
CCC(CC)S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004775772	0	39	-1.0	-54.60	328.45	4.25	-50.35
CCOC1CC(C(=O)[N-]S(=O)(=O)C(CC)CC)C1	REAL250004775773	0	40	-1.0	-50.26	325.04	2.64	-47.62
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004775774	0	40	-1.0	-53.36	335.49	3.57	-49.79
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004775775	0	39	-1.0	-51.58	325.48	3.93	-47.65
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004775776	0	40	-1.0	-49.34	319.96	0.64	-48.70
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004775777	0	38	-1.0	-47.43	317.87	4.08	-43.35
CCC(CC)S(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004775778	0	43	-1.0	-52.90	343.05	4.36	-48.54
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004775779	0	41	-1.0	-50.26	320.78	2.56	-47.70
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004775780	0	43	-1.0	-50.45	327.68	5.23	-45.22
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004775781	0	43	-1.0	-53.80	332.45	4.95	-48.85
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004775782	0	40	-1.0	-53.55	317.32	4.61	-48.94
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004775783	0	34	-1.0	-55.32	293.26	1.41	-53.91
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004775784	0	38	-1.0	-55.44	300.62	1.84	-53.60
CCC(CC)S(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004775785	0	44	-1.0	-49.30	346.67	5.02	-44.28
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004775786	0	40	-1.0	-50.43	310.33	2.28	-48.15
CCC(CC)S(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004775787	0	43	-1.0	-53.82	337.04	3.48	-50.34
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004775788	0	39	-1.0	-53.81	311.47	3.30	-50.51
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004775789	0	39	-1.0	-50.65	309.95	4.03	-46.62
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004775790	0	36	-1.0	-49.18	316.82	2.80	-46.38
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775791	0	38	-1.0	-48.22	309.94	4.23	-43.99
CCC(CC)S(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004775792	0	42	-1.0	-53.71	328.80	3.41	-50.30
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004775793	0	45	-1.0	-52.58	343.15	4.90	-47.68
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004775794	0	36	-1.0	-61.15	302.60	2.09	-59.06
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004775795	0	40	-1.0	-52.93	331.03	5.75	-47.18
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004775796	0	32	-1.0	-47.23	292.05	2.49	-44.74
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775797	0	47	-1.0	-50.96	359.08	5.44	-45.52
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775798	0	44	-1.0	-50.79	337.43	4.65	-46.14
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004775799	0	41	-1.0	-51.03	320.34	3.31	-47.72
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004775800	0	40	-1.0	-61.84	325.97	3.07	-58.77
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004775801	0	36	-1.0	-47.14	292.15	3.00	-44.14
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004775802	0	42	-1.0	-48.30	327.47	2.38	-45.92
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004775803	0	39	-1.0	-54.25	310.04	3.96	-50.29
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C(CC)CC)=N1	REAL250004775804	0	38	-1.0	-58.06	318.42	3.28	-54.78
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004775805	0	38	-1.0	-58.72	315.22	3.06	-55.66
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004775806	0	36	-1.0	-48.43	303.75	3.61	-44.82
C=CCC1(C(=O)[N-]S(=O)(=O)C(CC)CC)CCCC1	REAL250004775807	0	43	-1.0	-48.17	325.32	5.78	-42.39
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004775808	0	37	-1.0	-55.24	317.37	0.82	-54.42
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004775809	0	32	-1.0	-45.38	282.16	2.52	-42.86
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004775810	0	38	-1.0	-51.90	301.14	4.12	-47.78
CCCC1=C(C(=O)[N-]S(=O)(=O)C(CC)CC)C=CN1	REAL250004775811	0	40	-1.0	-59.21	327.79	3.60	-55.61
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004775812	0	42	-1.0	-52.46	331.54	3.94	-48.52
CCC(CC)S(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004775813	0	35	-1.0	-53.82	304.97	3.72	-50.10
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004775814	0	40	-1.0	-51.10	312.40	4.58	-46.52
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004775815	0	36	-1.0	-50.90	301.67	4.43	-46.47
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004775816	0	36	-1.0	-62.66	305.94	3.41	-59.25
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004775817	0	33	-1.0	-50.42	284.23	3.04	-47.38
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004775818	0	40	-1.0	-46.75	321.13	1.91	-44.84
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004775819	0	39	-1.0	-48.96	320.05	2.80	-46.16
CCC(CC)S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004775820	0	34	-1.0	-51.25	288.58	3.46	-47.79
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004775821	0	42	-1.0	-50.37	321.43	4.46	-45.91
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004775822	0	39	-1.0	-51.19	311.64	4.02	-47.17
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004775823	0	33	-1.0	-49.58	293.25	3.34	-46.24
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004775824	0	33	-1.0	-55.89	278.01	2.95	-52.94
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775825	0	39	-1.0	-49.45	308.35	3.50	-45.95
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CON=C1COC	REAL250004775826	0	36	-1.0	-51.23	310.87	0.78	-50.45
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004775827	0	43	-1.0	-51.39	334.39	4.99	-46.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004775828	0	40	-1.0	-51.43	318.26	4.52	-46.91
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004775829	0	36	-1.0	-58.07	306.32	1.23	-56.84
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004775830	0	36	-1.0	-61.36	305.90	2.32	-59.04
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004775831	0	40	-1.0	-52.32	321.59	4.65	-47.67
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004775832	0	35	-1.0	-48.88	289.46	2.33	-46.55
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004775833	0	41	-1.0	-62.21	331.70	4.97	-57.24
CCC(CC)S(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004775834	0	40	-1.0	-50.16	326.66	2.46	-47.70
CCC(CC)S(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004775835	0	36	-1.0	-43.89	313.65	3.92	-39.97
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=NC(C)=N1	REAL250004775836	0	40	-1.0	-50.74	335.11	3.15	-47.59
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004775837	0	36	-1.0	-59.61	304.72	2.13	-57.48
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004775838	0	36	-1.0	-53.39	292.50	3.56	-49.83
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C(CC)CC)N=N1	REAL250004775839	0	36	-1.0	-54.03	314.47	1.41	-52.62
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004775840	0	45	-1.0	-52.14	353.02	5.35	-46.79
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004775841	0	40	-1.0	-56.02	329.51	5.88	-50.14
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004775842	0	34	-1.0	-51.48	296.14	2.17	-49.31
CCC(CC)S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004775843	0	36	-1.0	-49.78	306.93	3.45	-46.33
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004775844	0	33	-1.0	-52.93	281.24	2.86	-50.07
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004775845	0	39	-1.0	-51.30	322.99	3.82	-47.48
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004775846	0	39	-1.0	-55.17	324.34	4.89	-50.28
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004775847	0	39	-1.0	-52.67	322.93	3.84	-48.83
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004775848	0	37	-1.0	-53.61	310.20	3.97	-49.64
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004775849	0	42	-1.0	-51.08	325.69	4.52	-46.56
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004775850	0	40	-1.0	-59.53	326.38	3.41	-56.12
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004775851	0	40	-1.0	-52.49	323.89	4.95	-47.54
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004775852	0	41	-1.0	-51.88	316.35	4.65	-47.23
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004775853	0	39	-1.0	-45.03	320.25	4.27	-40.76
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=NN(CC)C=C1	REAL250004775854	0	39	-1.0	-59.85	326.25	2.99	-56.86
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004775855	0	35	-1.0	-53.09	289.85	1.38	-51.71
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O	REAL250004775856	0	42	-1.0	-59.27	338.49	1.15	-58.12
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004775857	0	43	-1.0	-52.96	339.02	5.42	-47.54
CCC(CC)S(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004775858	0	40	-1.0	-49.67	336.24	4.55	-45.12
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775859	0	41	-1.0	-51.60	319.26	3.85	-47.75
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004775860	0	40	-1.0	-51.59	327.98	4.05	-47.54
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004775861	0	41	-1.0	-49.02	325.10	2.73	-46.29
CCC(CC)S(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004775862	0	42	-1.0	-52.00	326.65	4.28	-47.72
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004775863	0	36	-1.0	-58.32	313.34	1.45	-56.87
CCC(CC)S(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004775864	0	40	-1.0	-55.43	334.63	3.96	-51.47
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004775865	0	37	-1.0	-46.08	314.94	4.20	-41.88
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004775866	0	37	-1.0	-50.74	295.59	3.95	-46.79
CCC(CC)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004775867	0	37	-1.0	-50.97	312.60	3.73	-47.24
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004775868	0	33	-1.0	-49.36	280.65	2.67	-46.69
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004775869	0	42	-1.0	-55.89	337.63	5.43	-50.46
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004775870	0	40	-1.0	-51.37	311.93	4.48	-46.89
CCC(CC)S(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004775871	0	41	-1.0	-52.19	340.42	4.17	-48.02
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004775872	0	36	-1.0	-54.67	308.29	4.59	-50.08
CCC(CC)S(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004775873	0	41	-1.0	-51.81	323.75	1.79	-50.02
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004775874	0	36	-1.0	-50.48	307.83	3.85	-46.63
CCC(CC)S(=O)(=O)[N-]C(=O)CCOCCCOC	REAL250004775875	0	43	-1.0	-48.01	353.80	1.31	-46.70
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004775876	0	36	-1.0	-52.55	303.99	3.14	-49.41
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004775877	0	37	-1.0	-58.26	308.11	3.16	-55.10
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775878	0	41	-1.0	-49.04	330.07	4.21	-44.83
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004775879	0	36	-1.0	-46.36	302.10	0.82	-45.54
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004775880	0	41	-1.0	-61.86	328.83	4.92	-56.94
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004775881	0	40	-1.0	-54.31	329.93	5.91	-48.40
CCC(CC)S(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004775882	0	43	-1.0	-50.62	324.28	5.04	-45.58
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004775883	0	39	-1.0	-49.50	323.24	3.87	-45.63
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004775884	0	39	-1.0	-52.15	305.49	3.76	-48.39
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1CC	REAL250004775885	0	40	-1.0	-55.40	313.35	3.52	-51.88
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004775886	0	43	-1.0	-50.65	332.69	2.98	-47.67
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004775887	0	36	-1.0	-54.58	309.93	1.52	-53.06
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004775888	0	36	-1.0	-44.32	301.88	4.06	-40.26
CCC(CC)S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004775889	0	33	-1.0	-57.93	290.27	1.90	-56.03
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004775890	0	43	-1.0	-51.01	334.42	4.82	-46.19
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004775891	0	43	-1.0	-50.55	344.49	3.25	-47.30
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004775892	0	32	-1.0	-61.36	281.14	1.96	-59.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004775893	0	33	-1.0	-54.59	281.91	2.33	-52.26
CCC(CC)S(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004775894	0	37	-1.0	-50.91	306.55	0.82	-50.09
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004775895	0	39	-1.0	-48.67	321.51	3.82	-44.85
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004775896	0	34	-1.0	-47.08	297.50	1.91	-45.17
CCCC(OCC)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775897	0	42	-1.0	-52.56	340.32	3.94	-48.62
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004775898	0	37	-1.0	-50.33	302.78	1.65	-48.68
CCOC(C(=O)[N-]S(=O)(=O)C(CC)CC)C1CC1	REAL250004775899	0	40	-1.0	-53.91	327.44	4.14	-49.77
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004775900	0	34	-1.0	-52.83	303.30	3.97	-48.86
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004775901	0	42	-1.0	-56.03	340.92	5.71	-50.32
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004775902	0	37	-1.0	-53.53	314.36	2.99	-50.54
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004775903	0	41	-1.0	-48.22	332.84	3.82	-44.40
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004775904	0	32	-1.0	-54.77	286.17	1.53	-53.24
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004775905	0	32	-1.0	-48.78	275.11	-2.04	-50.82
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004775906	0	43	-1.0	-51.84	336.26	5.21	-46.63
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775907	0	39	-1.0	-49.15	313.57	4.16	-44.99
CCC(CC)S(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004775908	0	36	-1.0	-50.08	305.03	3.96	-46.12
CCC(CC)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004775908	1	37	0.0	-44.73	308.02	4.45	-40.28
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1C	REAL250004775909	0	40	-1.0	-55.10	324.33	3.79	-51.31
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004775910	0	33	-1.0	-47.99	294.69	2.45	-45.54
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004775911	0	42	-1.0	-52.05	345.51	5.68	-46.37
CCOC1(C(=O)[N-]S(=O)(=O)C(CC)CC)CCC1	REAL250004775912	0	40	-1.0	-49.03	317.61	3.10	-45.93
CCCCC(C(=O)[N-]S(=O)(=O)C(CC)CC)C(C)C	REAL250004775913	0	47	-1.0	-48.71	353.74	6.51	-42.20
CCC(CC)S(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004775914	0	40	-1.0	-52.39	321.72	3.56	-48.83
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004775915	0	35	-1.0	-50.35	289.51	1.51	-48.84
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004775916	0	37	-1.0	-51.27	297.51	4.00	-47.27
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004775917	0	43	-1.0	-50.93	336.23	5.22	-45.71
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004775918	0	33	-1.0	-59.51	299.28	1.95	-57.56
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004775919	0	30	-1.0	-52.74	285.22	3.20	-49.54
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004775920	0	37	-1.0	-51.63	301.34	4.02	-47.61
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004775921	0	38	-1.0	-55.21	321.30	1.67	-53.54
CCC(CC)S(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004775922	0	36	-1.0	-53.66	304.67	2.28	-51.38
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004775923	0	30	-1.0	-53.26	285.62	3.15	-50.11
CCC(CC(=O)[N-]S(=O)(=O)C(CC)CC)C(C)(C)C	REAL250004775924	0	47	-1.0	-49.45	345.08	4.71	-44.74
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004775925	0	33	-1.0	-52.13	297.35	2.76	-49.37
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004775926	0	32	-1.0	-50.92	285.16	-0.80	-51.72
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004775927	0	35	-1.0	-53.67	301.51	2.83	-50.84
CCOC(C(=O)[N-]S(=O)(=O)C(CC)CC)C(C)C	REAL250004775928	0	42	-1.0	-52.75	332.39	4.10	-48.65
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004775929	0	42	-1.0	-46.78	330.23	1.71	-45.07
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004775930	0	39	-1.0	-46.62	308.89	1.04	-45.58
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004775931	0	32	-1.0	-48.14	277.22	1.72	-46.42
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775932	0	35	-1.0	-48.58	298.28	2.43	-46.15
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004775933	0	37	-1.0	-51.15	315.48	4.01	-47.14
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004775934	0	38	-1.0	-68.22	317.12	-0.47	-68.69
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC)NC(C)=O	REAL250004775935	0	39	-1.0	-47.54	315.68	0.52	-47.02
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004775936	0	33	-1.0	-53.89	281.67	2.61	-51.28
CCC(CC)S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004775937	0	35	-1.0	-48.90	295.26	0.65	-48.25
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004775938	0	36	-1.0	-62.58	306.40	4.13	-58.45
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004775939	0	38	-1.0	-49.40	318.57	3.04	-46.36
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004775940	0	36	-1.0	-53.47	310.22	4.12	-49.35
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004775941	0	40	-1.0	-53.99	312.27	4.49	-49.50
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004775942	0	36	-1.0	-55.14	298.64	3.67	-51.47
CCC(CC)S(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004775943	0	43	-1.0	-51.05	331.97	3.03	-48.02
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004775944	0	41	-1.0	-51.70	319.76	2.47	-49.23
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775945	0	39	-1.0	-54.50	310.98	2.72	-51.78
CCC(CC)S(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004775946	0	34	-1.0	-54.03	307.93	2.91	-51.12
CCC(CC)S(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004775947	0	33	-1.0	-54.54	298.52	2.81	-51.73
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004775948	0	40	-1.0	-52.47	321.85	4.84	-47.63
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004775949	0	40	-1.0	-67.86	322.35	3.23	-64.63
CCC(CC)S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004775950	0	37	-1.0	-48.89	300.90	1.50	-47.39
CCC(CC)S(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004775951	0	40	-1.0	-51.97	315.18	4.90	-47.07
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004775952	0	40	-1.0	-52.82	316.73	4.45	-48.37
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004775953	0	43	-1.0	-54.37	324.11	4.56	-49.81
CCC(CC)S(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004775954	0	39	-1.0	-47.35	314.83	3.14	-44.21
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004775955	0	31	-1.0	-55.01	271.19	0.78	-54.23
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004775956	0	36	-1.0	-63.65	303.66	2.28	-61.37
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004775957	0	40	-1.0	-48.58	315.37	2.09	-46.49
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004775958	0	41	-1.0	-51.53	306.07	4.55	-46.98
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C	REAL250004775959	0	39	-1.0	-54.66	324.37	2.90	-51.76
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004775960	0	36	-1.0	-47.23	318.93	2.90	-44.33
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004775961	0	47	-1.0	-46.98	337.04	4.43	-42.55
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CC)CCNC1=O	REAL250004775962	0	40	-1.0	-50.54	314.07	0.81	-49.73
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004775963	0	35	-1.0	-57.63	301.73	2.60	-55.03
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004775964	0	35	-1.0	-45.10	298.28	2.57	-42.53
CCC(CC)S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004775965	0	31	-1.0	-47.19	284.28	2.23	-44.96
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004775966	0	33	-1.0	-51.06	297.72	1.62	-49.44
CCOCCCCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775967	0	45	-1.0	-51.22	363.10	3.75	-47.47
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004775968	0	40	-1.0	-58.08	323.14	3.70	-54.38
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004775969	0	32	-1.0	-56.00	276.46	1.59	-54.41
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004775970	0	35	-1.0	-47.75	302.27	4.92	-42.83
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004775971	0	40	-1.0	-52.67	322.29	4.86	-47.81
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1	REAL250004775972	0	39	-1.0	-53.62	322.06	2.79	-50.83
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004775973	0	40	-1.0	-52.78	337.53	3.90	-48.88
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004775974	0	36	-1.0	-56.24	306.29	1.90	-54.34
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C(CC)CC)N=C1	REAL250004775975	0	41	-1.0	-56.48	339.06	4.15	-52.33
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004775976	0	41	-1.0	-56.70	318.78	3.38	-53.32
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004775977	0	31	-1.0	-54.02	274.41	-0.61	-54.63
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004775978	0	36	-1.0	-53.68	310.68	1.23	-52.45
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004775979	0	35	-1.0	-52.79	300.53	-0.01	-52.80
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004775980	0	40	-1.0	-65.70	322.49	3.24	-62.46
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCC1CC	REAL250004775981	0	45	-1.0	-53.53	339.43	4.93	-48.60
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004775982	0	35	-1.0	-53.51	302.97	2.85	-50.66
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004775983	0	33	-1.0	-54.42	284.63	2.36	-52.06
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004775984	0	37	-1.0	-56.48	318.56	4.94	-51.54
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004775985	0	37	-1.0	-50.21	319.45	4.97	-45.24
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004775986	0	36	-1.0	-52.21	300.01	4.29	-47.92
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004775987	0	37	-1.0	-64.54	301.67	0.86	-63.68
CCC(CC)S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004775988	0	36	-1.0	-51.29	299.01	-0.80	-52.09
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004775989	0	33	-1.0	-51.92	279.43	1.69	-50.23
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004775990	0	35	-1.0	-60.77	301.43	2.17	-58.60
CCC(CC)S(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004775991	0	42	-1.0	-53.96	334.27	0.77	-53.19
CCCC(CC)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004775992	0	41	-1.0	-50.13	320.21	4.15	-45.98
CCC(CC)S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004775993	0	38	-1.0	-53.85	318.55	5.15	-48.70
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004775994	0	41	-1.0	-47.51	320.43	3.89	-43.62
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004775995	0	40	-1.0	-50.50	311.30	4.45	-46.05
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C=C1	REAL250004775996	0	40	-1.0	-59.55	326.29	4.61	-54.94
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004775997	0	36	-1.0	-45.62	299.14	3.32	-42.30
CCC(CC)S(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004775998	0	43	-1.0	-46.63	331.41	3.88	-42.75
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004775999	0	37	-1.0	-48.63	304.26	-0.10	-48.73
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC	REAL250004776000	0	39	-1.0	-60.14	318.91	3.76	-56.38
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004776001	0	34	-1.0	-52.84	302.72	3.83	-49.01
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004776002	0	40	-1.0	-50.36	327.61	5.20	-45.16
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776003	0	39	-1.0	-47.20	304.53	3.57	-43.63
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004776004	0	37	-1.0	-54.58	299.91	2.48	-52.10
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004776005	0	41	-1.0	-49.55	327.47	3.14	-46.41
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004776006	0	43	-1.0	-55.19	339.43	3.48	-51.71
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004776007	0	40	-1.0	-51.51	318.19	1.92	-49.59
C=C1CCC(C(=O)[N-]S(=O)(=O)C(CC)CC)CC1	REAL250004776008	0	40	-1.0	-50.44	317.21	4.36	-46.08
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004776009	0	43	-1.0	-50.41	323.64	4.79	-45.62
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004776010	0	40	-1.0	-53.93	325.10	3.84	-50.09
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004776011	0	37	-1.0	-51.57	311.05	3.61	-47.96
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004776012	0	35	-1.0	-45.80	298.50	2.57	-43.23
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004776013	0	40	-1.0	-56.80	316.31	3.08	-53.72
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004776014	0	40	-1.0	-52.06	312.85	4.60	-47.46
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004776015	0	37	-1.0	-51.51	297.79	4.33	-47.18
CCC(CC)S(=O)(=O)[N-]C(=O)C1(OC)CCSC1	REAL250004776016	0	38	-1.0	-48.69	304.59	3.50	-45.19
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004776017	0	36	-1.0	-54.60	305.90	3.49	-51.11
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776018	0	41	-1.0	-51.54	325.65	3.04	-48.50
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004776019	0	40	-1.0	-63.23	322.77	-0.05	-63.28
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004776020	0	40	-1.0	-51.68	315.44	4.25	-47.43
C#CCSCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776021	0	32	-1.0	-51.91	293.41	3.25	-48.66
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)=O)=C1	REAL250004776022	0	37	-1.0	-57.98	317.15	2.41	-55.57
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004776023	0	31	-1.0	-60.90	272.21	1.10	-59.80
CCC(CC)S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004776024	0	36	-1.0	-48.61	291.16	2.90	-45.71
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004776025	0	37	-1.0	-61.73	317.10	-0.13	-61.86
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776026	0	40	-1.0	-48.54	324.68	2.72	-45.82
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004776027	0	37	-1.0	-51.54	311.95	2.41	-49.13
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004776028	0	32	-1.0	-48.67	277.67	1.77	-46.90
CCC(CC)S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004776029	0	34	-1.0	-46.69	293.62	1.53	-45.16
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004776030	0	37	-1.0	-53.94	298.91	3.98	-49.96
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004776031	0	37	-1.0	-61.14	317.17	4.32	-56.82
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004776032	0	40	-1.0	-50.45	315.10	4.54	-45.91
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004776033	0	39	-1.0	-57.44	315.39	4.02	-53.42
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004776034	0	43	-1.0	-50.79	328.32	5.19	-45.60
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004776035	0	37	-1.0	-49.58	317.53	4.78	-44.80
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004776036	0	37	-1.0	-51.61	298.08	3.69	-47.92
CCCCC1(C(=O)[N-]S(=O)(=O)C(CC)CC)CC1	REAL250004776037	0	42	-1.0	-51.82	334.75	5.59	-46.23
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004776038	0	35	-1.0	-57.74	299.27	2.58	-55.16
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004776039	0	47	-1.0	-51.91	336.27	4.44	-47.47
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004776040	0	35	-1.0	-50.99	300.04	2.57	-48.42
C=CC(CC)CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776041	0	39	-1.0	-48.24	314.22	3.94	-44.30
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004776042	0	40	-1.0	-50.92	334.56	3.40	-47.52
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004776043	0	36	-1.0	-60.52	308.62	5.14	-55.38
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776044	0	39	-1.0	-49.82	331.14	3.80	-46.02
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004776045	0	40	-1.0	-53.12	330.02	3.45	-49.67
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004776046	0	35	-1.0	-55.63	305.06	2.28	-53.35
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004776047	0	40	-1.0	-49.22	318.08	4.50	-44.72
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004776048	0	38	-1.0	-63.45	315.67	4.50	-58.95
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004776049	0	38	-1.0	-51.89	321.42	3.30	-48.59
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004776050	0	45	0.0	-39.38	329.80	4.02	-35.36
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004776050	1	45	0.0	-39.68	331.31	4.04	-35.64
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004776050	1	44	-1.0	-53.24	336.27	2.15	-51.09
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1CC	REAL250004776051	0	40	-1.0	-48.18	320.31	2.28	-45.90
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004776052	0	42	-1.0	-52.20	337.11	5.42	-46.78
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004776053	0	35	-1.0	-50.94	303.47	0.13	-50.81
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004776054	0	35	-1.0	-53.16	303.31	-1.64	-54.80
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004776055	0	35	-1.0	-46.18	302.80	0.06	-46.12
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004776056	0	38	-1.0	-45.89	305.86	3.34	-42.55
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004776057	0	37	-1.0	-51.49	307.40	1.76	-49.73
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004776058	0	30	-1.0	-47.68	269.59	1.82	-45.86
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004776059	0	39	-1.0	-53.69	310.07	3.99	-49.70
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004776060	0	45	-1.0	-53.42	337.60	4.47	-48.95
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004776061	0	38	-1.0	-56.32	313.85	3.15	-53.17
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004776062	0	37	-1.0	-50.74	298.26	3.70	-47.04
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004776063	0	40	-1.0	-49.82	312.77	1.83	-47.99
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004776064	0	35	-1.0	-59.67	301.37	2.18	-57.49
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004776065	0	38	-1.0	-58.49	314.88	3.07	-55.42
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004776066	0	40	-1.0	-62.67	325.90	3.79	-58.88
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004776067	0	40	-1.0	-48.55	326.48	4.29	-44.26
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004776068	0	43	-1.0	-49.00	325.60	2.64	-46.36
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C(CC)CC)C=N1	REAL250004776069	0	37	-1.0	-52.77	319.05	2.88	-49.89
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004776070	0	45	-1.0	-52.17	339.04	4.83	-47.34
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CC(C)C)COC1	REAL250004776071	0	43	-1.0	-52.15	333.41	2.52	-49.63
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004776072	0	35	-1.0	-62.62	299.15	0.94	-61.68
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004776073	0	38	-1.0	-47.91	321.44	3.36	-44.55
CCC(CC)S(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004776074	0	45	-1.0	-51.65	346.65	5.04	-46.61
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004776075	0	47	-1.0	-49.86	350.15	5.79	-44.07
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004776076	0	34	-1.0	-49.86	291.55	1.34	-48.52
CCC(CC)S(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004776077	0	36	-1.0	-50.38	302.29	-0.31	-50.69
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C(CC)CC)CCC1	REAL250004776078	0	40	-1.0	-47.97	320.81	4.34	-43.63
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004776079	0	34	-1.0	-51.79	305.66	4.22	-47.57
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004776080	0	36	-1.0	-57.00	312.85	-1.14	-58.14
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004776081	0	36	-1.0	-66.32	311.08	-1.35	-67.67
CCC(CC)S(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004776082	0	43	-1.0	-54.11	336.28	4.04	-50.07
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004776083	0	39	-1.0	-47.90	325.62	4.39	-43.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004776084	0	35	-1.0	-54.75	302.93	2.45	-52.30
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004776085	0	38	-1.0	-51.59	304.70	2.21	-49.38
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004776086	0	42	-1.0	-49.85	336.24	4.88	-44.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004776087	0	43	-1.0	-51.31	330.65	2.65	-48.66
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004776088	0	37	-1.0	-51.81	315.35	2.03	-49.78
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004776089	0	43	-1.0	-52.56	337.97	5.38	-47.18
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004776090	0	40	-1.0	-56.22	318.38	2.59	-53.63
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004776091	0	40	-1.0	-51.28	307.23	4.35	-46.93
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004776092	0	39	-1.0	-56.09	324.62	3.34	-52.75
CCC1=NC(C(=O)[N-]S(=O)(=O)C(CC)CC)=CS1	REAL250004776093	0	35	-1.0	-56.92	309.45	2.07	-54.85
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004776094	0	43	-1.0	-50.87	328.69	5.20	-45.67
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004776095	0	43	-1.0	-49.49	329.07	5.05	-44.44
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004776096	0	38	-1.0	-52.62	303.61	2.31	-50.31
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004776097	0	43	-1.0	-54.25	331.96	4.94	-49.31
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004776098	0	36	-1.0	-52.44	307.50	3.11	-49.33
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004776099	0	37	-1.0	-55.08	316.14	4.09	-50.99
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004776100	0	39	-1.0	-49.87	312.14	4.06	-45.81
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004776101	0	33	-1.0	-54.80	274.27	2.77	-52.03
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004776102	0	41	-1.0	-54.43	317.79	4.98	-49.45
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004776103	0	43	-1.0	-52.23	331.08	4.97	-47.26
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776104	0	42	-1.0	-53.48	336.56	5.89	-47.59
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004776105	0	36	-1.0	-70.88	305.17	3.28	-67.60
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004776106	0	37	-1.0	-53.32	313.05	4.90	-48.42
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004776107	0	37	-1.0	-51.72	319.03	4.95	-46.77
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004776108	0	43	-1.0	-51.57	323.78	4.94	-46.63
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004776109	0	35	-1.0	-49.56	299.24	2.35	-47.21
CCC(CC)S(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004776110	0	37	-1.0	-53.76	303.45	2.88	-50.88
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004776111	0	43	-1.0	-50.62	330.27	5.21	-45.41
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004776112	0	32	-1.0	-48.55	288.48	1.94	-46.61
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004776113	0	36	-1.0	-68.64	306.84	4.88	-63.76
CCOCCOCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776114	0	43	-1.0	-49.69	354.09	1.65	-48.04
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004776115	0	33	-1.0	-52.04	281.17	2.97	-49.07
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004776116	0	41	-1.0	-55.98	331.34	3.08	-52.90
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004776117	0	35	-1.0	-45.16	288.53	2.68	-42.48
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004776118	0	40	-1.0	-55.63	318.34	0.27	-55.36
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004776119	0	36	-1.0	-49.89	314.98	4.17	-45.72
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004776120	0	35	-1.0	-53.78	289.17	2.54	-51.24
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004776121	0	36	-1.0	-52.60	297.12	3.54	-49.06
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004776122	0	37	-1.0	-46.08	314.94	4.20	-41.88
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004776123	0	40	-1.0	-55.56	324.06	5.77	-49.79
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004776124	0	33	-1.0	-51.65	300.68	2.25	-49.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(C)=C1	REAL250004776125	0	40	-1.0	-54.38	329.77	3.83	-50.55
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004776126	0	34	-1.0	-60.32	301.81	3.03	-57.29
CCC(CC)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004776127	0	37	-1.0	-50.18	311.42	4.22	-45.96
C=C(C)CCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776128	0	39	-1.0	-49.69	320.26	4.17	-45.52
CCC(CC)S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004776129	0	39	-1.0	-50.62	320.89	1.66	-48.96
CCC(CC)S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004776130	0	34	-1.0	-51.42	293.70	2.58	-48.84
CCC(CC)S(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004776131	0	33	-1.0	-52.44	296.83	2.05	-50.39
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004776132	0	43	-1.0	-48.10	331.40	2.80	-45.30
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC)C(C)C	REAL250004776133	0	41	-1.0	-48.76	311.46	4.70	-44.06
CCC(CC)S(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004776134	0	35	-1.0	-54.28	299.56	1.15	-53.13
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776135	0	40	-1.0	-54.13	328.33	5.67	-48.46
CCC(CC)S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004776136	0	34	-1.0	-51.96	304.61	2.27	-49.69
CCC(CC)S(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004776137	0	39	-1.0	-51.42	310.74	3.89	-47.53
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004776138	0	35	-1.0	-48.16	299.07	2.56	-45.60
CCC(CC)S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004776139	0	38	-1.0	-52.67	306.51	2.29	-50.38
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004776140	0	39	-1.0	-51.56	326.05	3.99	-47.57
CCC1=C(C(=O)[N-]S(=O)(=O)C(CC)CC)C=C(C)O1	REAL250004776141	0	39	-1.0	-54.23	324.87	4.07	-50.16
CCC1=CC(C(=O)[N-]S(=O)(=O)C(CC)CC)=C(C)O1	REAL250004776142	0	39	-1.0	-53.35	324.87	4.07	-49.28
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C(F)(F)CC	REAL250004776143	0	41	-1.0	-57.45	326.46	3.89	-53.56
CCC(CC)S(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004776144	0	37	-1.0	-46.72	303.57	1.46	-45.26
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004776145	0	40	-1.0	-60.23	335.89	3.52	-56.71
CCC(CC)S(=O)(=O)[N-]C(=O)CCCC(C)(C)CC	REAL250004776146	0	47	-1.0	-49.67	355.13	5.11	-44.56
CCC1=C(C(=O)[N-]S(=O)(=O)C(CC)CC)OC=N1	REAL250004776147	0	35	-1.0	-51.40	296.91	-0.32	-51.72
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004776148	0	32	-1.0	-55.82	283.49	1.36	-54.46
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004776149	0	42	-1.0	-52.18	325.52	4.10	-48.08
CCC(CC)S(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004776150	0	39	-1.0	-47.54	317.16	4.17	-43.37
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004776151	0	33	-1.0	-46.96	275.91	2.77	-44.19
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004776152	0	38	-1.0	-51.75	319.11	3.24	-48.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004776153	0	39	-1.0	-51.48	304.52	3.51	-47.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004776154	0	41	-1.0	-55.07	330.88	0.89	-54.18
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776155	0	37	-1.0	-59.98	307.85	3.01	-56.97
C#CC1(C(=O)[N-]S(=O)(=O)C(CC)CC)CCCC1	REAL250004776156	0	38	-1.0	-52.67	311.29	4.20	-48.47
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004776157	0	37	-1.0	-63.10	304.53	3.32	-59.78
CCC(CC)S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004776158	0	36	-1.0	-46.14	298.41	2.48	-43.66
CCC(CC)S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004776159	0	43	-1.0	-53.67	325.29	4.71	-48.96
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004776160	0	35	-1.0	-50.40	302.77	4.20	-46.20
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004776161	0	41	-1.0	-51.58	312.76	2.38	-49.20
CCC(CCOC)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776162	0	42	-1.0	-50.43	332.09	2.40	-48.03
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004776163	0	36	-1.0	-50.88	303.38	1.91	-48.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004776164	0	36	-1.0	-44.27	299.40	3.18	-41.09
CCC1=C(C(=O)[N-]S(=O)(=O)C(CC)CC)N=CS1	REAL250004776165	0	35	-1.0	-56.26	304.54	2.12	-54.14
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004776166	0	35	-1.0	-51.35	287.34	2.01	-49.34
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C(CC)CC)=N1	REAL250004776167	0	39	-1.0	-60.81	326.97	3.05	-57.76
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004776168	0	35	-1.0	-44.23	297.45	3.04	-41.19
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004776169	0	37	-1.0	-52.83	296.96	5.24	-47.59
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004776170	0	39	-1.0	-51.68	315.06	4.52	-47.16
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004776171	0	37	-1.0	-45.19	307.66	4.09	-41.10
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004776172	0	40	-1.0	-56.01	326.26	4.35	-51.66
CCC(CC)S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004776173	0	33	-1.0	-49.96	280.78	-1.77	-51.73
CCC(CC)S(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004776174	0	39	-1.0	-49.56	310.33	-2.66	-52.22
CCC(CC)S(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004776175	0	37	-1.0	-50.65	305.91	-0.10	-50.75
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004776176	0	38	-1.0	-47.99	320.73	4.34	-43.65
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004776177	0	41	-1.0	-50.95	325.05	2.51	-48.44
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004776178	0	39	-1.0	-59.14	321.68	3.73	-55.41
CCC(CC)S(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004776179	0	40	-1.0	-57.17	325.21	4.37	-52.80
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(CC)(CC)C1	REAL250004776180	0	45	-1.0	-51.69	343.41	4.95	-46.74
CCC(CC)S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004776181	0	31	-1.0	-50.93	273.43	0.57	-50.36
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004776182	0	43	-1.0	-52.41	331.34	4.96	-47.45
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004776183	0	39	-1.0	-58.55	326.38	3.92	-54.63
CCC(CC)S(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004776184	0	39	-1.0	-49.63	316.39	4.15	-45.48
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004776185	0	36	-1.0	-57.16	302.94	2.38	-54.78
CCC(CC)S(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004776186	0	38	-1.0	-51.24	321.61	3.14	-48.10
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004776187	0	36	-1.0	-58.45	312.49	2.46	-55.99
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004776188	0	38	-1.0	-46.34	307.78	2.84	-43.50
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CN=C(C)S1	REAL250004776189	0	35	-1.0	-50.32	309.82	2.36	-47.96
CCCC(CC)CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776190	0	44	-1.0	-50.59	339.13	4.75	-45.84
CCC(CC)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004776191	0	34	-1.0	-50.41	298.66	3.78	-46.63
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776192	0	38	-1.0	-45.36	326.94	-0.03	-45.39
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(COC)C=CO1	REAL250004776193	0	37	-1.0	-52.84	315.40	1.50	-51.34
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004776194	0	44	-1.0	-46.10	305.78	5.34	-40.76
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004776195	0	36	-1.0	-52.03	305.27	1.28	-50.75
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004776196	0	35	-1.0	-49.97	294.11	-1.26	-51.23
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004776197	0	39	-1.0	-52.10	325.40	2.44	-49.66
CCC(CC)S(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004776198	0	41	-1.0	-51.93	330.23	1.88	-50.05
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004776199	0	33	-1.0	-52.99	290.64	1.39	-51.60
CCC(CC)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004776200	0	36	-1.0	-48.59	299.74	3.41	-45.18
CCC(CC)S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004776201	0	36	-1.0	-48.90	302.98	3.77	-45.13
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004776202	0	31	-1.0	-53.78	288.58	1.56	-52.22
CCC(CC)S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004776203	0	32	-1.0	-48.78	275.07	-2.03	-50.81
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004776204	0	32	-1.0	-48.86	275.54	-1.99	-50.85
CCC(CC(=O)[N-]S(=O)(=O)C(CC)CC)C1CC1	REAL250004776205	0	42	-1.0	-49.20	328.08	4.71	-44.49
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004776206	0	37	-1.0	-53.50	304.46	4.30	-49.20
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004776207	0	38	-1.0	-51.54	315.86	-0.25	-51.79
CCC(CC)S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004776208	0	37	-1.0	-47.62	308.57	2.19	-45.43
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004776209	0	37	-1.0	-51.19	304.80	1.22	-49.97
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004776210	0	35	-1.0	-51.82	305.41	3.19	-48.63
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004776211	0	35	-1.0	-47.99	300.73	-0.45	-48.44
CCC(CC)S(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004776212	0	42	-1.0	-49.24	333.05	4.75	-44.49
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004776213	0	41	-1.0	-54.67	325.32	2.70	-51.97
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004776214	0	40	-1.0	-51.07	320.71	5.76	-45.31
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004776215	0	36	-1.0	-57.33	292.88	3.26	-54.07
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004776216	0	42	-1.0	-52.38	325.76	4.41	-47.97
CCC1=C(C(=O)[N-]S(=O)(=O)C(CC)CC)C(C)=CO1	REAL250004776217	0	39	-1.0	-56.53	328.50	3.92	-52.61
CCC(CC)S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004776218	0	43	-1.0	-54.61	326.66	4.87	-49.74
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)CCOC	REAL250004776219	0	45	-1.0	-47.16	343.77	2.73	-44.43
CCSC(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776220	0	36	-1.0	-52.07	306.08	3.30	-48.77
CCC(CC)S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004776221	0	38	-1.0	-53.76	308.11	1.30	-52.46
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004776222	0	41	-1.0	-46.65	320.03	3.74	-42.91
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004776223	0	42	-1.0	-51.76	327.33	4.42	-47.34
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004776224	0	35	-1.0	-48.16	292.74	2.96	-45.20
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004776225	0	38	-1.0	-50.05	313.30	3.22	-46.83
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004776226	0	40	-1.0	-56.01	323.02	3.25	-52.76
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004776227	0	39	-1.0	-53.51	320.84	3.86	-49.65
CCC(CC)S(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004776228	0	43	-1.0	-55.29	334.77	3.31	-51.98
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C(CC)CC)C(C)=N1	REAL250004776229	0	40	-1.0	-46.40	330.04	2.94	-43.46
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004776230	0	37	-1.0	-52.82	314.67	2.23	-50.59
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004776231	0	32	-1.0	-46.64	283.88	2.18	-44.46
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004776232	0	35	-1.0	-53.27	304.85	1.51	-51.76
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004776233	0	32	-1.0	-42.10	288.43	2.00	-40.10
CCC(CC)S(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004776234	0	36	-1.0	-52.87	310.53	1.94	-50.93
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@H]1C(=O)OC	REAL250004776235	0	39	-1.0	-58.72	323.75	4.25	-54.47
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004776236	0	40	-1.0	-51.98	325.05	5.41	-46.57
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004776237	0	34	-1.0	-67.78	304.91	2.03	-65.75
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004776238	0	38	-1.0	-57.95	316.15	3.62	-54.33
CCC(CC)S(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004776239	0	41	-1.0	-51.75	324.29	2.71	-49.04
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004776240	0	35	-1.0	-64.14	300.90	2.94	-61.20
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004776241	0	34	-1.0	-49.54	299.51	2.50	-47.04
CCC(CC)S(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004776242	0	38	-1.0	-48.99	309.75	3.48	-45.51
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776243	0	33	-1.0	-47.58	294.43	3.26	-44.32
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004776244	0	42	-1.0	-50.83	329.74	4.75	-46.08
CCC(CC)S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004776245	0	42	-1.0	-49.71	334.33	5.03	-44.68
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004776246	0	42	0.0	-53.93	324.22	3.72	-50.21
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004776246	1	42	0.0	-53.97	323.81	3.70	-50.27
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004776247	0	39	-1.0	-45.75	321.82	4.45	-41.30
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004776248	0	35	-1.0	-52.26	302.63	1.05	-51.21
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776249	0	42	-1.0	-47.46	325.03	4.27	-43.19
CCC(CC(=O)[N-]S(=O)(=O)C(CC)CC)OC	REAL250004776250	0	39	-1.0	-50.95	311.33	2.56	-48.39
CCC(CC(=O)[N-]S(=O)(=O)C(CC)CC)C1CCC1	REAL250004776251	0	45	-1.0	-50.21	342.94	5.23	-44.98
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004776252	0	39	-1.0	-52.35	325.34	3.61	-48.74
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004776253	0	39	-1.0	-51.10	325.48	3.65	-47.45
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004776254	0	43	-1.0	-52.22	322.82	4.74	-47.48
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004776255	0	38	-1.0	-44.04	306.82	2.82	-41.22
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004776256	0	39	-1.0	-52.13	315.47	4.18	-47.95
CCCC1=C(C(=O)[N-]S(=O)(=O)C(CC)CC)OC=N1	REAL250004776257	0	38	-1.0	-51.89	318.82	0.49	-51.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004776258	0	38	-1.0	-57.29	314.10	3.10	-54.19
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004776259	0	36	-1.0	-61.11	304.09	1.97	-59.14
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004776260	0	38	-1.0	-49.54	308.63	1.83	-47.71
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004776261	0	41	-1.0	-54.95	314.89	2.50	-52.45
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004776262	0	35	-1.0	-53.59	286.81	1.33	-52.26
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004776263	0	37	-1.0	-50.57	296.69	3.81	-46.76
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004776264	0	35	-1.0	-49.99	293.32	2.52	-47.47
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004776265	0	35	-1.0	-59.99	300.39	2.42	-57.57
C#CCC1(C(=O)[N-]S(=O)(=O)C(CC)CC)CCCC1	REAL250004776266	0	41	-1.0	-50.88	322.85	6.15	-44.73
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004776267	0	37	-1.0	-47.84	309.42	1.73	-46.11
CCC(CC)S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004776268	0	36	-1.0	-46.72	306.07	4.43	-42.29
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004776269	0	39	-1.0	-55.93	328.06	3.91	-52.02
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776270	0	36	-1.0	-53.07	308.84	4.01	-49.06
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004776271	0	42	-1.0	-51.51	331.59	4.64	-46.87
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004776272	0	35	-1.0	-45.89	300.82	-0.19	-46.08
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004776273	0	35	-1.0	-63.52	302.68	2.02	-61.50
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004776274	0	34	-1.0	-48.52	292.75	2.40	-46.12
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004776275	0	36	-1.0	-42.75	300.57	2.79	-39.96
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004776276	0	37	-1.0	-53.32	313.05	4.90	-48.42
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004776277	0	39	-1.0	-50.23	322.66	3.93	-46.30
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004776278	0	36	-1.0	-44.69	312.45	2.88	-41.81
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004776279	0	38	-1.0	-54.19	320.02	5.47	-48.72
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004776280	0	38	-1.0	-53.62	308.59	1.87	-51.75
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004776281	0	41	-1.0	-51.81	325.64	3.70	-48.11
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004776282	0	36	-1.0	-47.64	297.33	3.38	-44.26
CCSCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776283	0	33	-1.0	-50.93	287.61	2.71	-48.22
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004776284	0	35	-1.0	-66.15	298.46	2.62	-63.53
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776285	0	45	-1.0	-50.20	346.13	5.41	-44.79
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004776286	0	37	-1.0	-54.98	300.49	2.66	-52.32
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004776287	0	35	-1.0	-56.62	292.86	5.71	-50.91
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004776288	0	41	-1.0	-47.85	322.51	3.64	-44.21
CCC(CC)S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004776289	0	39	-1.0	-49.93	309.74	2.24	-47.69
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(CC)CC)=C1	REAL250004776290	0	35	-1.0	-56.53	307.57	4.96	-51.57
CCC(CC)S(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004776291	0	41	-1.0	-50.07	315.02	2.39	-47.68
CCC(CC)S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004776292	0	38	-1.0	-54.45	303.46	1.93	-52.52
CCC(CC)S(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004776293	0	41	-1.0	-50.51	324.80	2.44	-48.07
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004776294	0	37	-1.0	-50.88	308.55	4.14	-46.74
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004776295	0	37	-1.0	-46.79	309.01	3.55	-43.24
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004776297	0	42	-1.0	-51.84	341.46	5.56	-46.28
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004776298	0	40	-1.0	-50.43	314.64	4.52	-45.91
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004776299	0	39	-1.0	-48.07	319.36	4.12	-43.95
CCC(CC)S(=O)(=O)[N-]C(=O)C=CCOCCOC	REAL250004776300	0	41	-1.0	-55.87	345.52	1.28	-54.59
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004776301	0	40	-1.0	-50.71	317.54	4.45	-46.26
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C	REAL250004776302	0	44	-1.0	-49.45	325.83	4.24	-45.21
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004776303	0	36	-1.0	-50.31	312.09	4.05	-46.26
CCC(CC)S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004776304	0	37	-1.0	-51.28	296.28	4.06	-47.22
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC)N1C=NC=N1	REAL250004776305	0	38	-1.0	-45.08	314.60	4.16	-40.92
C#CCC1(C(=O)[N-]S(=O)(=O)C(CC)CC)CCOC1	REAL250004776306	0	39	-1.0	-46.22	312.90	3.16	-43.06
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004776307	0	38	-1.0	-53.91	312.84	2.24	-51.67
CCC=CC=CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776308	0	37	-1.0	-52.31	312.95	4.21	-48.10
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004776309	0	36	-1.0	-52.75	307.88	3.59	-49.16
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(=O)N1CC	REAL250004776310	0	40	-1.0	-50.74	325.08	2.33	-48.41
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004776311	0	37	-1.0	-50.45	298.72	3.89	-46.56
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004776312	0	39	-1.0	-52.79	318.15	3.81	-48.98
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004776313	0	39	-1.0	-52.22	313.25	3.16	-49.06
CCC(CC)S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004776314	0	38	-1.0	-50.49	314.19	3.87	-46.62
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=N1	REAL250004776315	0	38	-1.0	-55.22	318.08	1.32	-53.90
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004776316	0	33	-1.0	-51.06	281.98	0.93	-50.13
CCC(CC)S(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004776317	0	34	-1.0	-51.52	293.98	0.82	-50.70
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004776318	0	39	-1.0	-49.63	324.42	4.34	-45.29
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004776319	0	35	-1.0	-50.83	297.49	0.71	-50.12
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004776320	0	34	-1.0	-54.70	288.24	3.46	-51.24
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004776321	0	31	-1.0	-53.57	278.21	1.14	-52.43
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004776322	0	40	-1.0	-48.53	321.37	5.27	-43.26
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004776323	0	43	-1.0	-48.64	323.47	2.44	-46.20
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004776324	0	35	-1.0	-46.54	292.05	5.50	-41.04
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004776325	0	37	-1.0	-52.92	309.05	2.81	-50.11
CCC(CC)S(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004776326	0	34	-1.0	-52.22	295.42	0.43	-51.79
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004776327	0	36	-1.0	-56.63	307.92	4.14	-52.49
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(CC)C(C)=C1	REAL250004776328	0	39	-1.0	-61.91	325.73	2.81	-59.10
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004776329	0	40	-1.0	-50.89	315.00	4.69	-46.20
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776330	0	40	-1.0	-54.61	318.44	5.98	-48.63
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004776331	0	35	-1.0	-52.01	287.37	1.57	-50.44
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004776332	0	35	-1.0	-51.14	302.57	2.30	-48.84
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004776333	0	43	-1.0	-50.93	339.78	5.32	-45.61
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004776334	0	40	-1.0	-49.13	324.16	2.93	-46.20
CCC(CC)S(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004776335	0	37	-1.0	-54.10	316.40	1.94	-52.16
C=CC1(C(=O)[N-]S(=O)(=O)C(CC)CC)CCC1	REAL250004776336	0	37	-1.0	-52.60	298.15	3.99	-48.61
CCC(CC)S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004776337	0	38	-1.0	-50.14	303.15	1.81	-48.33
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004776338	0	45	-1.0	-52.93	342.88	5.05	-47.88
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004776339	0	37	-1.0	-53.34	301.30	3.98	-49.36
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004776340	0	36	-1.0	-50.90	307.66	3.14	-47.76
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004776341	0	39	-1.0	-53.95	319.66	3.66	-50.29
CCC(CC)S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004776342	0	31	-1.0	-50.65	271.29	1.70	-48.95
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004776343	0	40	-1.0	-47.95	315.70	2.00	-45.95
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004776344	0	37	-1.0	-52.23	292.29	3.80	-48.43
CCC(CC)S(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004776345	0	39	-1.0	-50.88	304.80	0.08	-50.80
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004776346	0	35	-1.0	-57.85	298.07	2.56	-55.29
CCC(CC)S(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004776347	0	40	-1.0	-54.95	319.74	2.95	-52.00
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004776348	0	36	-1.0	-61.82	303.50	1.91	-59.91
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C(CC)CC)C2	REAL250004776349	0	41	-1.0	-50.65	332.21	5.07	-45.58
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004776350	0	37	-1.0	-54.67	301.77	3.83	-50.84
CCC(CC)S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004776351	0	43	-1.0	-51.39	326.66	4.91	-46.48
CCCOCCCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776352	0	42	-1.0	-50.97	341.63	3.01	-47.96
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004776353	0	34	-1.0	-49.04	297.51	3.16	-45.88
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004776354	0	47	-1.0	-49.78	347.79	4.84	-44.94
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004776355	0	38	-1.0	-57.33	315.04	2.37	-54.96
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004776356	0	43	-1.0	-49.27	331.04	2.71	-46.56
CCC(CC)S(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004776357	0	37	-1.0	-51.95	309.44	4.07	-47.88
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004776358	0	37	-1.0	-56.88	310.42	3.79	-53.09
CCC(CC)S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004776359	0	40	-1.0	-50.53	310.37	2.97	-47.56
CCC(CC)S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004776360	0	37	-1.0	-60.00	304.71	3.49	-56.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004776361	0	35	-1.0	-49.08	295.03	2.86	-46.22
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004776362	0	40	-1.0	-50.58	322.95	4.83	-45.75
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004776363	0	39	-1.0	-51.77	326.04	2.50	-49.27
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004776364	0	44	-1.0	-50.56	338.64	4.60	-45.96
CCC(CC)S(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004776365	0	40	-1.0	-50.64	317.87	4.22	-46.42
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004776366	0	43	-1.0	-52.79	341.10	5.18	-47.61
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004776367	0	43	-1.0	-53.45	330.72	4.89	-48.56
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004776368	0	30	-1.0	-48.80	266.20	2.31	-46.49
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004776369	0	30	-1.0	-49.63	264.69	2.35	-47.28
CCC(CC)S(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004776370	0	41	-1.0	-51.87	325.80	2.55	-49.32
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004776371	0	36	-1.0	-58.74	304.52	4.36	-54.38
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004776372	0	37	-1.0	-53.93	303.06	4.05	-49.88
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004776373	0	36	-1.0	-46.38	315.49	2.85	-43.53
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004776374	0	33	-1.0	-56.88	281.45	2.55	-54.33
CCC(CC)S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004776375	0	36	-1.0	-49.29	295.11	3.44	-45.85
CCC(CC)S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004776376	0	37	-1.0	-46.66	299.63	1.42	-45.24
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)(CC)O1	REAL250004776377	0	43	-1.0	-55.84	337.72	3.95	-51.89
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004776378	0	41	-1.0	-55.44	325.44	3.60	-51.84
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004776379	0	40	-1.0	-52.80	325.31	4.64	-48.16
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004776380	0	35	-1.0	-47.96	302.16	2.37	-45.59
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004776381	0	35	-1.0	-49.24	287.32	1.20	-48.04
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004776382	0	35	-1.0	-54.03	300.96	0.06	-53.97
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004776383	0	36	-1.0	-49.80	306.68	3.71	-46.09
CCC(CC)S(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004776384	0	40	-1.0	-46.98	320.44	0.43	-46.55
CCC(CC)S(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004776385	0	42	-1.0	-51.48	329.00	4.42	-47.06
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004776386	0	37	-1.0	-50.28	293.69	1.31	-48.97
CCC(CC)S(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004776387	0	43	-1.0	-50.41	338.87	2.93	-47.48
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004776388	0	41	-1.0	-49.53	319.57	3.51	-46.02
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004776389	0	38	-1.0	-46.55	320.54	1.70	-44.85
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004776390	0	41	-1.0	-56.40	327.33	3.83	-52.57
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004776391	0	45	-1.0	-50.67	335.87	4.99	-45.68
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004776392	0	37	-1.0	-57.28	308.27	5.16	-52.12
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004776393	0	33	-1.0	-48.87	280.22	3.07	-45.80
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004776394	0	35	-1.0	-59.75	303.13	4.80	-54.95
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004776395	0	33	-1.0	-47.08	298.70	1.18	-45.90
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004776396	0	33	-1.0	-42.03	291.53	1.90	-40.13
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004776397	0	41	-1.0	-50.87	321.23	2.50	-48.37
CCC(CC)S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004776398	0	39	-1.0	-51.04	318.69	3.45	-47.59
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004776399	0	38	-1.0	-53.08	309.25	3.09	-49.99
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004776400	0	43	-1.0	-52.56	337.70	5.32	-47.24
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004776401	0	40	-1.0	-52.11	313.34	4.24	-47.87
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004776402	0	38	-1.0	-55.42	314.21	3.07	-52.35
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004776403	0	40	-1.0	-48.25	325.57	4.37	-43.88
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004776404	0	40	-1.0	-53.96	315.48	4.69	-49.27
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004776405	0	39	-1.0	-48.49	321.18	4.28	-44.21
CCC(CC)S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004776406	0	38	-1.0	-49.30	308.64	3.49	-45.81
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004776407	0	43	-1.0	-51.75	346.30	3.20	-48.55
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C(CC)CC)=NO1	REAL250004776408	0	38	-1.0	-55.41	318.23	3.15	-52.26
CCC(CC)S(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004776409	0	40	-1.0	-49.73	325.05	4.59	-45.14
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004776410	0	40	-1.0	-50.27	326.49	2.74	-47.53
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004776410	1	40	-1.0	-50.27	326.49	2.74	-47.53
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004776411	0	35	-1.0	-49.76	300.87	1.51	-48.25
CCC(CC)S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004776412	0	32	-1.0	-54.85	277.65	3.24	-51.61
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004776413	0	40	-1.0	-46.52	320.23	0.15	-46.37
CCC1=C(C(=O)[N-]S(=O)(=O)C(CC)CC)C=CS1	REAL250004776414	0	36	-1.0	-52.79	309.88	4.14	-48.65
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004776415	0	42	0.0	-56.64	328.24	3.86	-52.78
CCC(CC)S(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004776416	0	40	-1.0	-48.09	318.07	2.24	-45.85
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004776417	0	38	-1.0	-52.01	304.45	3.11	-48.90
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004776418	0	38	-1.0	-46.38	315.79	4.06	-42.32
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004776419	0	40	-1.0	-47.25	321.92	0.20	-47.05
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004776420	0	38	-1.0	-51.39	310.64	0.37	-51.02
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004776421	0	43	-1.0	-48.18	333.55	2.77	-45.41
CCC(CC)S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004776422	0	30	-1.0	-49.51	280.53	2.31	-47.20
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004776423	0	33	-1.0	-46.98	295.22	3.49	-43.49
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004776424	0	39	-1.0	-46.80	318.02	4.28	-42.52
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004776425	0	39	-1.0	-57.72	325.61	3.97	-53.75
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004776426	0	41	-1.0	-48.90	335.46	3.85	-45.05
CCC(CC)S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004776427	0	38	-1.0	-53.38	300.25	4.31	-49.07
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004776428	0	40	-1.0	-48.84	327.60	4.65	-44.19
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004776429	0	37	-1.0	-52.25	304.69	4.10	-48.15
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004776430	0	37	-1.0	-62.28	308.67	3.77	-58.51
CCC(CC)S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004776431	0	42	0.0	-65.82	345.56	4.03	-61.79
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004776432	0	45	0.0	-41.19	335.65	4.54	-36.65
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004776432	1	45	0.0	-41.19	335.65	4.54	-36.65
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004776433	0	40	-1.0	-53.01	331.02	5.75	-47.26
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004776434	0	32	-1.0	-51.62	279.44	-0.88	-52.50
CCCCCCOCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776435	0	43	-1.0	-48.11	361.31	2.37	-45.74
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004776436	0	28	-1.0	-44.87	277.85	-0.09	-44.96
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004776437	0	35	-1.0	-52.16	314.13	0.38	-51.78
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004776438	0	34	-1.0	-44.88	311.88	1.76	-43.12
COCC(C)S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004776439	0	35	-1.0	-46.83	293.72	-0.82	-47.65
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004776440	0	31	-1.0	-43.94	290.81	1.57	-42.37
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004776441	0	34	-1.0	-50.47	309.65	1.67	-48.80
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004776442	0	35	-1.0	-49.96	314.98	1.55	-48.41
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004776443	0	32	-1.0	-48.94	298.97	1.83	-47.11
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004776444	0	34	-1.0	-45.73	307.16	2.06	-43.67
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004776445	0	40	-1.0	-46.34	320.34	2.28	-44.06
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004776446	0	31	-1.0	-42.86	291.20	1.54	-41.32
COCC(C)S(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004776447	0	33	-1.0	-53.34	304.63	-0.65	-53.99
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004776448	0	34	-1.0	-49.43	309.29	1.86	-47.57
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004776449	0	37	-1.0	-47.23	321.91	2.71	-44.52
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004776450	0	34	-1.0	-47.33	304.82	2.16	-45.17
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004776451	0	34	-1.0	-45.26	305.47	-1.87	-47.13
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004776452	0	38	-1.0	-48.49	306.77	1.84	-46.65
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004776453	0	31	-1.0	-50.34	290.91	1.88	-48.46
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004776454	0	31	-1.0	-45.17	284.52	1.51	-43.66
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004776455	0	31	-1.0	-45.39	294.85	1.97	-43.42
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004776456	0	30	-1.0	-47.64	273.35	-0.37	-48.01
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004776457	0	31	-1.0	-45.69	290.98	1.10	-44.59
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004776458	0	31	-1.0	-48.45	286.46	0.97	-47.48
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004776459	0	31	-1.0	-49.65	291.11	1.17	-48.48
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004776460	0	31	-1.0	-48.41	294.85	1.96	-46.45
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004776461	0	32	-1.0	-49.69	293.07	0.72	-48.97
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004776462	0	35	-1.0	-49.12	307.53	0.76	-48.36
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004776463	0	31	-1.0	-54.83	282.93	1.46	-53.37
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004776464	0	31	-1.0	-50.70	278.13	1.44	-49.26
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004776465	0	37	-1.0	-46.14	322.14	2.79	-43.35
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004776466	0	37	-1.0	-47.09	302.67	1.59	-45.50
CCCCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776467	0	36	-1.0	-45.53	304.99	1.37	-44.16
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004776468	0	40	-1.0	-49.99	338.28	3.36	-46.63
COCC(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004776469	0	28	-1.0	-49.76	269.54	0.27	-49.49
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004776470	0	31	-1.0	-49.14	279.12	0.06	-49.08
COCC(C)S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004776471	0	35	-1.0	-47.54	295.85	1.55	-45.99
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004776472	0	32	-1.0	-48.21	299.26	1.82	-46.39
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004776473	0	40	-1.0	-46.34	343.31	3.50	-42.84
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004776474	0	35	-1.0	-53.02	307.60	0.74	-52.28
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004776475	0	32	-1.0	-44.73	298.93	1.85	-42.88
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004776476	0	34	-1.0	-49.49	294.43	2.03	-47.46
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004776477	0	37	-1.0	-49.90	315.56	2.73	-47.17
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004776478	0	37	-1.0	-51.86	321.18	2.73	-49.13
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004776479	0	40	-1.0	-45.67	327.35	2.41	-43.26
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004776480	0	31	-1.0	-48.93	284.54	1.51	-47.42
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004776481	0	34	-1.0	-44.04	306.91	2.10	-41.94
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004776482	0	28	-1.0	-48.91	269.56	0.33	-48.58
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004776483	0	36	-1.0	-43.91	293.68	0.84	-43.07
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004776484	0	31	-1.0	-48.24	289.32	1.53	-46.71
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(C)=C1	REAL250004776485	0	40	-1.0	-48.17	339.17	3.19	-44.98
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004776486	0	34	-1.0	-49.83	298.32	-0.46	-50.29
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C(C)COC)=C1	REAL250004776487	0	37	-1.0	-44.39	324.14	-0.15	-44.54
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004776488	0	33	-1.0	-53.85	295.81	0.11	-53.74
COCC(C)S(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004776489	0	33	-1.0	-63.05	302.08	0.25	-62.80
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)COC)C=C1	REAL250004776490	0	37	-1.0	-50.27	321.01	2.89	-47.38
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004776491	0	37	-1.0	-49.71	315.81	2.70	-47.01
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004776492	0	34	-1.0	-50.03	306.17	2.02	-48.01
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004776493	0	34	-1.0	-51.43	299.53	2.11	-49.32
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004776494	0	37	-1.0	-52.00	316.50	2.65	-49.35
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004776495	0	43	-1.0	-45.67	342.93	2.97	-42.70
COCC(C)S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004776496	0	36	-1.0	-45.73	301.06	1.11	-44.62
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004776497	0	33	-1.0	-47.73	303.22	-0.20	-47.93
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004776498	0	31	-1.0	-49.34	282.78	-0.91	-50.25
COCC(C)S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004776499	0	35	-1.0	-46.50	294.51	1.48	-45.02
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004776500	0	34	-1.0	-49.49	300.77	0.93	-48.56
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004776501	0	38	-1.0	-49.51	327.97	3.07	-46.44
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004776502	0	28	-1.0	-44.15	286.33	1.00	-43.15
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004776503	0	38	-1.0	-49.26	331.84	3.21	-46.05
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004776504	0	37	-1.0	-47.27	317.51	2.47	-44.80
COCC(C)S(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004776505	0	34	-1.0	-56.28	304.92	0.61	-55.67
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004776506	0	38	-1.0	-52.08	323.93	3.31	-48.77
COCC(C)S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004776507	0	29	-1.0	-48.87	284.37	0.11	-48.76
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004776508	0	34	-1.0	-50.92	307.60	1.73	-49.19
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004776509	0	40	-1.0	-45.72	335.59	3.20	-42.52
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004776510	0	32	-1.0	-51.22	281.83	1.23	-49.99
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004776511	0	38	-1.0	-49.15	331.83	3.22	-45.93
COCC(C)S(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004776512	0	32	-1.0	-42.29	290.24	-3.90	-46.19
COCC(C)S(=O)(=O)[N-]C(=O)C(C)SC	REAL250004776513	0	31	-1.0	-47.76	282.10	0.05	-47.71
CCSCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776514	0	34	-1.0	-43.62	306.69	1.17	-42.45
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)COC)O1	REAL250004776515	0	34	-1.0	-50.44	304.20	0.91	-49.53
COCC(C)S(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004776516	0	38	-1.0	-46.96	319.20	-0.41	-47.37
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004776517	0	34	-1.0	-44.68	303.19	0.18	-44.50
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)COC)C=NN1C	REAL250004776518	0	37	-1.0	-50.44	320.65	0.27	-50.17
CCC1=NNC(C(=O)[N-]S(=O)(=O)C(C)COC)=C1	REAL250004776519	0	34	-1.0	-44.62	302.64	-0.93	-45.55
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004776520	0	38	-1.0	-47.63	318.65	0.10	-47.53
COCC(C)S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004776521	0	33	-1.0	-47.58	285.61	-1.68	-49.26
COCC(C)S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004776522	0	33	-1.0	-43.87	294.60	0.73	-43.14
COCC(C)S(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004776523	0	41	-1.0	-48.87	337.21	1.89	-46.98
COCCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776524	0	34	-1.0	-47.24	295.66	-1.12	-48.36
CCOC(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776525	0	34	-1.0	-49.01	295.29	-0.03	-49.04
CCOCCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776526	0	37	-1.0	-47.30	317.52	-0.15	-47.45
COCC(C)S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004776527	0	37	-1.0	-44.01	316.29	-0.17	-44.18
COCC(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004776528	0	35	-1.0	-52.04	310.74	-0.96	-53.00
COCC(C)S(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004776529	0	32	-1.0	-55.24	283.72	-0.16	-55.40
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004776530	0	31	-1.0	-40.28	295.07	0.67	-39.61
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004776531	0	35	-1.0	-46.74	313.08	0.19	-46.55
COCC(C)S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004776532	0	35	-1.0	-48.83	306.99	0.81	-48.02
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004776533	0	34	-1.0	-50.87	299.52	2.12	-48.75
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004776534	0	37	-1.0	-46.34	303.69	1.64	-44.70
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004776535	0	37	-1.0	-50.16	311.00	2.61	-47.55
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004776536	0	31	-1.0	-45.26	290.74	0.93	-44.33
CCCCC(CC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776537	0	42	-1.0	-45.58	338.01	3.15	-42.43
CCC(CC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776538	0	36	-1.0	-45.72	292.34	1.48	-44.24
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004776539	0	35	-1.0	-55.44	320.40	2.60	-52.84
CCC(C(=O)[N-]S(=O)(=O)C(C)COC)C1=CC=CC=C1	REAL250004776540	0	40	-1.0	-47.90	337.24	3.18	-44.72
CCCCCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776541	0	39	-1.0	-45.44	326.73	2.11	-43.33
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776542	0	38	-1.0	-48.60	333.98	-2.30	-50.90
COCC(C)S(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004776543	0	34	-1.0	-53.03	301.28	-2.63	-55.66
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004776544	0	35	-1.0	-51.59	296.84	0.02	-51.57
COCCSCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776545	0	35	-1.0	-45.53	318.94	-0.60	-46.13
CCOC1CC1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776546	0	35	-1.0	-45.54	306.83	-0.31	-45.85
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004776547	0	32	-1.0	-42.10	284.77	0.00	-42.10
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776548	0	35	-1.0	-41.92	303.56	0.68	-41.24
COCC(C)S(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004776549	0	34	-1.0	-44.41	299.71	-2.44	-46.85
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004776550	0	31	-1.0	-50.60	282.71	0.12	-50.48
COCC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004776551	0	38	-1.0	-48.31	321.40	3.86	-44.45
C=CCSCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776552	0	32	-1.0	-46.80	297.83	0.93	-45.87
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004776553	0	31	-1.0	-50.17	278.43	-0.02	-50.19
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004776554	0	37	-1.0	-52.06	325.86	1.60	-50.46
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004776555	0	35	-1.0	-51.72	302.36	1.79	-49.93
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)COC)O1	REAL250004776556	0	35	-1.0	-51.06	316.37	-0.82	-51.88
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004776557	0	34	-1.0	-46.32	300.56	2.13	-44.19
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004776558	0	36	-1.0	-49.69	314.27	1.25	-48.44
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004776559	0	35	-1.0	-44.93	311.12	-0.16	-45.09
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004776560	0	45	-1.0	-45.73	348.53	2.63	-43.10
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004776561	0	38	-1.0	-56.02	322.51	1.90	-54.12
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004776562	0	34	-1.0	-45.82	302.65	0.95	-44.87
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004776563	0	34	-1.0	-45.14	312.13	1.93	-43.21
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004776564	0	33	-1.0	-45.02	299.54	0.17	-44.85
COCC(C)S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004776565	0	38	-1.0	-48.95	320.26	1.28	-47.67
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776566	0	37	-1.0	-44.03	320.01	-1.63	-45.66
COCC(C)S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004776567	0	34	-1.0	-45.37	302.89	0.01	-45.36
COCC(C)S(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004776568	0	34	-1.0	-54.36	298.08	-0.89	-55.25
COCC(C)S(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004776569	0	34	-1.0	-47.19	303.29	1.00	-46.19
CCCCSCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776570	0	37	-1.0	-46.54	328.02	1.95	-44.59
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004776571	0	31	-1.0	-49.91	289.08	1.57	-48.34
COCC(C)S(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004776572	0	34	-1.0	-50.63	309.25	-1.23	-51.86
COCC(C)S(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004776573	0	39	-1.0	-53.54	337.22	-3.85	-57.39
COCC(C)S(=O)(=O)[N-]C(=O)CCSC	REAL250004776574	0	31	-1.0	-43.54	285.22	0.29	-43.25
COCC(C)S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004776575	0	37	-1.0	-47.53	319.89	1.48	-46.05
COCC(C)S(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004776576	0	36	-1.0	-46.53	317.88	0.76	-45.77
COCC(C)S(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004776577	0	40	-1.0	-43.39	337.89	-1.22	-44.61
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776578	0	36	-1.0	-45.69	320.96	0.91	-44.78
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004776579	0	34	-1.0	-67.36	305.01	0.19	-67.17
COCC(C)S(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004776579	1	34	-1.0	-53.66	302.79	0.18	-53.48
COCC(C)S(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004776580	0	28	-1.0	-42.81	284.01	0.85	-41.96
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)COC)S1	REAL250004776581	0	34	-1.0	-49.39	312.63	1.96	-47.43
CCCCCCCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776582	0	45	-1.0	-45.60	369.73	3.68	-41.92
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004776583	0	35	-1.0	-56.02	305.70	1.80	-54.22
CCCCCCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776584	0	42	-1.0	-45.41	348.23	2.90	-42.51
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004776585	0	40	-1.0	-48.54	333.37	2.89	-45.65
COCC(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004776586	0	40	-1.0	-47.18	343.65	3.58	-43.60
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004776587	0	37	-1.0	-44.75	321.47	-0.39	-45.14
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004776588	0	34	-1.0	-58.85	307.10	1.72	-57.13
CCCSCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776589	0	34	-1.0	-46.65	306.76	1.13	-45.52
COCC(C)S(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004776590	0	35	-1.0	-47.55	298.09	1.75	-45.80
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=C1	REAL250004776591	0	34	-1.0	-47.90	305.49	-1.84	-49.74
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004776592	0	30	-1.0	-44.38	290.16	0.10	-44.28
COCC(C)S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004776593	0	33	-1.0	-59.95	301.65	-4.05	-64.00
COCC(C)S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004776594	0	39	-1.0	-47.96	321.10	2.86	-45.10
COCC(C)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004776595	0	38	-1.0	-47.51	330.70	3.25	-44.26
COCC(C)S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004776596	0	35	-1.0	-49.32	296.17	1.58	-47.74
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004776597	0	34	-1.0	-46.47	297.62	0.13	-46.34
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004776598	0	37	-1.0	-47.96	324.72	0.62	-47.34
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004776599	0	27	-1.0	-47.86	278.47	-1.11	-48.97
CCCCSC(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776600	0	40	-1.0	-47.60	346.46	2.52	-45.08
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004776601	0	33	-1.0	-46.17	306.69	-0.05	-46.22
COCC(C)S(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004776602	0	40	-1.0	-46.42	345.58	2.46	-43.96
CCOC(CC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776603	0	37	-1.0	-48.04	316.32	0.83	-47.21
COCC(C)S(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004776604	0	40	-1.0	-49.39	336.89	1.45	-47.94
CCCC(C)=CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776605	0	37	-1.0	-47.00	313.15	1.85	-45.15
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004776606	0	34	-1.0	-46.62	312.86	1.90	-44.72
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)COC)SC=C1	REAL250004776607	0	34	-1.0	-48.71	306.95	1.69	-47.02
COCC(C)S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004776608	0	30	-1.0	-60.79	282.02	-3.85	-64.64
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004776609	0	38	-1.0	-52.68	320.61	3.29	-49.39
COCC(C)S(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004776610	0	38	-1.0	-49.37	326.98	1.53	-47.84
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004776611	0	37	-1.0	-45.36	308.38	1.83	-43.53
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004776612	0	43	-1.0	-46.58	337.32	2.75	-43.83
COCC(C)S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004776613	0	34	-1.0	-48.59	295.34	-0.00	-48.59
COCC(C)S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004776614	0	41	-1.0	-45.17	339.18	3.23	-41.94
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)COC)S1	REAL250004776615	0	33	-1.0	-47.86	307.70	-0.03	-47.89
C=CCCOCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776616	0	35	-1.0	-47.91	309.62	0.59	-47.32
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004776617	0	34	-1.0	-63.53	302.57	-0.77	-64.30
COCCOCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776618	0	38	-1.0	-45.92	329.64	-1.65	-47.57
COCC(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004776619	0	32	-1.0	-42.90	281.28	-3.43	-46.33
CCCOCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776620	0	34	-1.0	-48.16	296.57	0.07	-48.09
CCCCOC(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776621	0	40	-1.0	-48.87	338.29	1.54	-47.33
COCC(C)S(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004776622	0	40	-1.0	-48.09	335.63	1.36	-46.73
COCC(C)S(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004776623	0	43	-1.0	-48.82	355.85	2.06	-46.76
COCCCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776624	0	37	-1.0	-45.12	317.16	-0.34	-45.46
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776625	0	38	-1.0	-48.87	329.60	1.33	-47.54
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004776626	0	36	-1.0	-49.54	314.36	0.70	-48.84
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004776627	0	30	-1.0	-48.19	286.21	-0.78	-48.97
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004776628	0	31	-1.0	-51.70	296.85	-0.27	-51.97
CCC(OC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776629	0	34	-1.0	-47.35	294.77	-0.17	-47.52
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004776630	0	31	-1.0	-45.60	277.30	-0.43	-46.03
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004776631	0	31	-1.0	-43.66	286.35	1.08	-42.58
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004776632	0	34	-1.0	-49.05	303.56	-0.22	-49.27
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776633	0	37	-1.0	-46.82	319.43	0.98	-45.84
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004776634	0	37	-1.0	-47.45	322.16	2.65	-44.80
CCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776635	0	36	-1.0	-47.41	295.41	0.69	-46.72
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004776636	0	40	-1.0	-46.87	313.45	2.00	-44.87
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004776637	0	34	-1.0	-47.47	293.56	-0.45	-47.92
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004776638	0	35	-1.0	-43.74	321.36	2.42	-41.32
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004776639	0	31	-1.0	-53.73	288.97	1.57	-52.16
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004776640	0	38	-1.0	-45.92	307.76	-0.49	-46.41
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004776641	0	43	-1.0	-46.39	334.14	2.66	-43.73
CCCC(C)CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776642	0	39	-1.0	-45.15	318.70	1.76	-43.39
CCSC(C(=O)[N-]S(=O)(=O)C(C)COC)C(C)C	REAL250004776643	0	40	-1.0	-48.19	337.57	2.42	-45.77
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004776644	0	42	-1.0	-45.24	335.59	2.31	-42.93
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004776645	0	34	-1.0	-54.74	304.08	2.17	-52.57
COCC(C)S(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004776646	0	38	-1.0	-52.83	326.83	0.07	-52.76
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004776647	0	40	-1.0	-47.92	338.94	3.15	-44.77
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004776648	0	35	-1.0	-44.84	293.67	-0.79	-45.63
COCC(C)S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004776649	0	27	-1.0	-52.33	263.83	-1.74	-54.07
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004776650	0	41	-1.0	-47.55	325.34	2.58	-44.97
COCC(C)S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004776651	0	37	-1.0	-52.76	324.64	0.77	-51.99
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776652	0	41	-1.0	-51.42	350.77	0.19	-51.23
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004776653	0	30	-1.0	-50.71	274.94	-3.32	-54.03
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004776654	0	32	-1.0	-56.89	297.76	0.53	-56.36
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004776655	0	40	-1.0	-47.98	338.84	3.21	-44.77
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004776656	0	37	-1.0	-48.12	302.88	1.43	-46.69
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004776657	0	34	-1.0	-66.11	301.33	0.53	-65.58
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004776658	0	38	-1.0	-48.81	320.31	3.31	-45.50
COCC(C)S(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004776659	0	35	-1.0	-48.70	312.12	-3.23	-51.93
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004776660	0	40	-1.0	-46.29	337.28	3.31	-42.98
COCC(C)S(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004776661	0	38	-1.0	-46.43	333.87	-2.48	-48.91
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004776662	0	38	-1.0	-46.77	316.64	2.21	-44.56
COCC(C)S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004776663	0	42	-1.0	-45.83	338.72	2.28	-43.55
CCC(CC(=O)[N-]S(=O)(=O)C(C)COC)C(C)C	REAL250004776664	0	42	-1.0	-45.71	323.93	1.90	-43.81
COCC(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776665	0	34	-1.0	-44.01	294.12	-1.24	-45.25
C=CCOCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776666	0	32	-1.0	-48.59	287.97	-0.16	-48.75
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004776667	0	34	-1.0	-45.62	304.81	2.15	-43.47
COCC(C)S(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004776668	0	39	-1.0	-53.56	332.39	-0.30	-53.86
COCC(C)S(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004776669	0	34	-1.0	-53.57	306.24	1.68	-51.89
COCC(C)S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004776670	0	36	-1.0	-47.13	312.58	0.96	-46.17
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004776671	0	39	-1.0	-48.22	328.80	0.50	-47.72
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004776672	0	34	-1.0	-50.62	300.91	-0.33	-50.95
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004776673	0	32	-1.0	-48.04	304.17	0.48	-47.56
COCC(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004776674	0	40	-1.0	-46.59	338.52	3.25	-43.34
CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)COC)C=N1	REAL250004776675	0	34	-1.0	-49.28	304.31	-0.04	-49.32
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004776676	0	33	-1.0	-42.96	300.38	-3.92	-46.88
CCCCOCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776677	0	37	-1.0	-48.12	318.06	0.85	-47.27
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004776678	0	33	-1.0	-43.69	299.37	2.69	-41.00
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C(C)COC)CCC1	REAL250004776679	0	38	-1.0	-46.23	320.45	-0.97	-47.20
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004776680	0	38	-1.0	-45.08	311.65	-0.16	-45.24
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004776681	0	33	-1.0	-47.73	306.20	-0.14	-47.87
COCC(C)S(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004776682	0	34	-1.0	-43.94	303.88	0.79	-43.15
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776683	0	40	-1.0	-56.39	343.33	-1.05	-57.44
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004776684	0	35	-1.0	-48.48	305.56	2.58	-45.90
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004776685	0	40	-1.0	-47.39	323.51	2.19	-45.20
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004776686	0	36	-1.0	-51.86	314.86	-1.95	-53.81
COCC(C)S(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004776687	0	39	-1.0	-49.56	328.41	-0.50	-50.06
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776688	0	45	-1.0	-46.36	357.97	3.19	-43.17
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004776689	0	36	-1.0	-45.57	295.06	0.86	-44.71
COCC(C)S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004776690	0	35	-1.0	-44.33	302.06	1.34	-42.99
COCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004776691	0	37	-1.0	-56.31	321.98	0.47	-55.84
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004776692	0	43	-1.0	-46.31	341.42	2.85	-43.46
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004776693	0	39	-1.0	-44.66	306.97	1.18	-43.48
COCC(C)S(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004776694	0	43	-1.0	-47.63	342.99	2.92	-44.71
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004776695	0	41	-1.0	-47.08	336.75	0.92	-46.16
COCC(C)S(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004776696	0	41	-1.0	-49.42	337.80	1.86	-47.56
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004776697	0	34	-1.0	-49.96	286.94	-0.54	-50.50
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004776698	0	36	-1.0	-44.06	294.15	-0.70	-44.76
CCCC(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776699	0	36	-1.0	-46.48	300.66	1.09	-45.39
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004776700	0	33	-1.0	-51.80	293.15	-1.91	-53.71
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004776701	0	34	-1.0	-46.37	309.63	1.71	-44.66
COCC(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004776702	0	39	-1.0	-46.00	317.47	1.46	-44.54
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004776703	0	40	-1.0	-48.01	339.08	3.16	-44.85
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004776704	0	34	-1.0	-46.14	308.74	1.53	-44.61
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)COC)N=CO1	REAL250004776705	0	33	-1.0	-51.25	294.85	-2.57	-53.82
CCCCSCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776706	0	40	-1.0	-43.38	349.69	2.75	-40.63
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004776707	0	41	-1.0	-47.72	337.86	2.90	-44.82
COCC(C)S(=O)(=O)[N-]C(=O)CCCCSC	REAL250004776708	0	37	-1.0	-44.86	328.22	1.83	-43.03
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004776709	0	35	-1.0	-45.72	294.96	-0.96	-46.68
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004776710	0	40	-1.0	-47.45	316.99	2.00	-45.45
COCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004776711	0	34	-1.0	-56.82	305.26	1.07	-55.75
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004776712	0	43	-1.0	-47.78	324.27	2.43	-45.35
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004776713	0	34	-1.0	-49.28	301.59	1.19	-48.09
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004776714	0	34	-1.0	-47.21	306.19	2.14	-45.07
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004776715	0	41	-1.0	-47.68	339.87	0.88	-46.80
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776716	0	39	-1.0	-44.12	307.91	1.33	-42.79
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776717	0	45	-1.0	-46.28	365.40	3.39	-42.89
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004776718	0	41	-1.0	-46.48	334.07	0.58	-45.90
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004776719	0	37	-1.0	-50.68	323.51	1.99	-48.69
COCC(C)S(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004776720	0	43	-1.0	-45.80	348.85	3.18	-42.62
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004776721	0	33	-1.0	-47.00	289.57	0.24	-46.76
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776722	0	45	-1.0	-45.05	361.44	3.36	-41.69
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004776723	0	40	-1.0	-47.33	322.38	2.18	-45.15
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004776724	0	34	-1.0	-54.50	304.33	2.14	-52.36
COCC(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004776725	0	31	-1.0	-48.67	286.43	0.90	-47.77
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004776726	0	29	-1.0	-42.79	290.93	0.94	-41.85
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004776727	0	34	-1.0	-51.03	300.60	0.77	-50.26
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004776728	0	37	-1.0	-45.87	310.47	1.85	-44.02
C=CCOCCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776729	0	38	-1.0	-47.47	330.42	0.42	-47.05
COCC(C)S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004776730	0	30	-1.0	-40.60	280.12	0.21	-40.39
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004776731	0	43	-1.0	-46.25	332.07	2.66	-43.59
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004776732	0	37	-1.0	-50.94	322.52	0.32	-50.62
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776733	0	45	-1.0	-47.47	359.89	3.03	-44.44
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004776734	0	34	-1.0	-46.70	302.64	0.79	-45.91
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004776735	0	42	-1.0	-45.99	328.59	2.09	-43.90
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004776736	0	41	-1.0	-45.45	333.74	0.63	-44.82
COCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004776737	0	33	-1.0	-52.46	290.00	0.16	-52.30
CCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCC1	REAL250004776738	0	37	-1.0	-48.88	304.23	1.35	-47.53
COCC(C)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004776739	0	40	-1.0	-47.36	322.71	2.64	-44.72
CCOCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776740	0	34	-1.0	-43.73	296.02	-0.91	-44.64
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004776741	0	38	-1.0	-45.31	317.18	-0.14	-45.45
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004776742	0	29	-1.0	-46.43	290.25	0.77	-45.66
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004776743	0	32	-1.0	-48.77	299.80	-0.30	-49.07
COCC(C)S(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004776744	0	45	-1.0	-45.42	365.55	3.44	-41.98
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004776745	0	37	-1.0	-46.20	324.57	1.77	-44.43
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004776746	0	34	-1.0	-50.67	306.40	-1.98	-52.65
COCC(C)S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004776747	0	36	-1.0	-51.49	310.77	-1.32	-52.81
COCC(C)S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004776748	0	38	-1.0	-49.01	316.54	2.22	-46.79
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004776749	0	31	-1.0	-41.68	280.46	0.50	-41.18
CCCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CC1	REAL250004776750	0	37	-1.0	-48.65	313.29	1.96	-46.69
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776751	0	42	-1.0	-48.82	327.26	1.64	-47.18
COCCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCC1	REAL250004776752	0	41	-1.0	-48.48	337.54	0.40	-48.08
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004776753	0	32	-1.0	-55.14	287.54	0.92	-54.22
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004776754	0	38	-1.0	-49.72	314.87	0.85	-48.87
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004776755	0	35	-1.0	-49.19	295.47	-0.84	-50.03
CCC1(C(=O)[N-]S(=O)(=O)C(C)COC)COC1	REAL250004776756	0	35	-1.0	-47.73	295.70	-1.05	-48.78
COCC(C)CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776757	0	37	-1.0	-46.49	311.66	-0.51	-47.00
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004776758	0	37	-1.0	-46.49	319.02	1.17	-45.32
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004776759	0	33	-1.0	-46.78	295.59	0.21	-46.57
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004776760	0	43	-1.0	-47.22	336.63	2.47	-44.75
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776761	0	37	-1.0	-49.05	312.93	2.73	-46.32
COCC(C)S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004776762	0	35	-1.0	-46.42	299.57	-2.40	-48.82
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004776763	0	35	-1.0	-42.99	313.48	-1.57	-44.56
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004776764	0	33	-1.0	-47.11	289.63	0.20	-46.91
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776765	0	37	-1.0	-47.15	304.68	1.63	-45.52
COCC(C)S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004776766	0	35	-1.0	-48.25	298.57	1.72	-46.53
CCC(CC)CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776767	0	39	-1.0	-46.00	311.08	1.55	-44.45
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004776768	0	30	-1.0	-43.45	279.52	-0.27	-43.72
CCCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCC1	REAL250004776769	0	40	-1.0	-49.41	325.35	2.10	-47.31
CCC(=CC(=O)[N-]S(=O)(=O)C(C)COC)CC	REAL250004776770	0	37	-1.0	-46.89	310.26	1.77	-45.12
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004776771	0	33	-1.0	-48.01	294.55	0.29	-47.72
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004776772	0	40	-1.0	-46.08	323.82	2.27	-43.81
COCC(C)S(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004776773	0	38	-1.0	-48.57	316.06	2.20	-46.37
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004776774	0	37	-1.0	-49.18	306.59	1.36	-47.82
COCC(C)S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004776775	0	32	-1.0	-42.53	285.28	0.62	-41.91
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004776776	0	33	-1.0	-49.51	295.89	0.24	-49.27
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004776776	1	33	-1.0	-51.33	296.51	-0.15	-51.48
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004776777	0	38	-1.0	-44.22	320.46	1.92	-42.30
CCOC(CC(=O)[N-]S(=O)(=O)C(C)COC)C(C)C	REAL250004776778	0	43	-1.0	-48.38	349.07	1.70	-46.68
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004776779	0	34	-1.0	-51.49	303.56	0.83	-50.66
COCC(C)S(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004776780	0	36	-1.0	-43.64	312.53	0.32	-43.32
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776781	0	38	-1.0	-45.57	319.75	2.39	-43.18
COCC(C)S(=O)(=O)[N-]C(=O)C=CSC	REAL250004776782	0	29	-1.0	-46.79	276.14	-0.04	-46.83
CCC1CCC(C(=O)[N-]S(=O)(=O)C(C)COC)O1	REAL250004776783	0	38	-1.0	-51.33	318.73	1.07	-50.26
CCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCCC1	REAL250004776784	0	40	-1.0	-47.01	316.16	2.73	-44.28
COCC(C)S(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004776785	0	43	-1.0	-48.34	336.39	3.00	-45.34
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004776786	0	34	-1.0	-55.56	302.98	2.13	-53.43
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776787	0	36	-1.0	-52.34	307.97	0.85	-51.49
COCC(C)S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004776788	0	38	-1.0	-45.78	318.90	3.01	-42.77
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004776789	0	33	-1.0	-53.09	295.41	0.20	-52.89
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004776790	0	34	-1.0	-49.02	303.17	0.99	-48.03
CCCC(C(=O)[N-]S(=O)(=O)C(C)COC)C(C)C	REAL250004776791	0	42	-1.0	-45.69	333.37	2.88	-42.81
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004776792	0	38	-1.0	-51.54	322.97	2.75	-48.79
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004776793	0	34	-1.0	-54.06	303.39	-0.80	-54.86
COCC(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004776794	0	38	-1.0	-54.30	328.62	0.60	-53.70
CCCC(CCC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776795	0	42	-1.0	-46.04	338.80	3.08	-42.96
COCC(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004776796	0	43	-1.0	-45.00	328.53	2.42	-42.58
COCC(C)S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004776797	0	30	-1.0	-48.61	285.65	0.71	-47.90
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004776798	0	37	-1.0	-44.55	312.52	-0.55	-45.10
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004776799	0	41	-1.0	-45.73	328.15	0.29	-45.44
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004776800	0	31	-1.0	-47.91	281.25	0.17	-47.74
COCC(C)S(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004776801	0	33	-1.0	-46.57	304.21	1.09	-45.48
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C(C)COC)CC1	REAL250004776802	0	37	-1.0	-46.08	325.66	1.64	-44.44
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004776803	0	34	-1.0	-47.66	301.05	0.82	-46.84
COCCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CC1	REAL250004776804	0	38	-1.0	-48.31	325.46	0.25	-48.06
CCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)COC)N=N1	REAL250004776805	0	36	-1.0	-50.19	320.55	-0.74	-50.93
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004776806	0	34	-1.0	-44.12	300.79	2.09	-42.03
CCC(SC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776807	0	34	-1.0	-44.41	302.38	0.91	-43.50
COCC(C)S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004776808	0	38	-1.0	-49.75	317.68	1.07	-48.68
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004776809	0	35	-1.0	-50.11	295.01	0.26	-49.85
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004776810	0	35	-1.0	-49.61	296.76	1.63	-47.98
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004776811	0	32	-1.0	-45.25	299.43	-3.84	-49.09
CCC(C)OCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776812	0	37	-1.0	-48.95	316.11	0.81	-48.14
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004776813	0	33	-1.0	-52.37	303.07	-0.32	-52.69
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)COC)SC=N1	REAL250004776814	0	33	-1.0	-46.85	303.01	-0.24	-47.09
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004776815	0	36	-1.0	-60.63	320.87	1.93	-58.70
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004776816	0	36	-1.0	-49.26	320.85	1.94	-47.32
COCC(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004776817	0	38	-1.0	-49.46	309.02	1.85	-47.61
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004776818	0	37	-1.0	-48.80	323.16	1.30	-47.50
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004776819	0	37	-1.0	-47.54	323.06	1.70	-45.84
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004776820	0	35	-1.0	-49.08	303.68	1.30	-47.78
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004776821	0	32	-1.0	-48.89	277.70	-1.89	-50.78
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004776822	0	37	-1.0	-47.33	299.88	1.35	-45.98
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776823	0	45	-1.0	-45.43	362.28	3.32	-42.11
COCCCOCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776824	0	38	-1.0	-49.91	330.24	-0.86	-50.77
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776825	0	45	-1.0	-45.56	359.51	3.93	-41.63
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004776826	0	30	-1.0	-50.26	291.09	-0.08	-50.34
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004776827	0	39	-1.0	-46.00	321.88	1.11	-44.89
COCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004776828	0	31	-1.0	-49.74	295.30	-0.69	-50.43
COCC(C)S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004776829	0	37	-1.0	-49.13	309.37	0.40	-48.73
COCCCC(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776830	0	40	-1.0	-45.72	334.33	0.16	-45.56
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004776831	0	34	-1.0	-54.31	304.52	-1.10	-55.41
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776832	0	45	-1.0	-46.22	354.03	3.08	-43.14
COCC(C)S(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004776833	0	33	-1.0	-45.94	301.62	0.98	-44.96
CCCC(=CC(=O)[N-]S(=O)(=O)C(C)COC)CCC	REAL250004776834	0	43	-1.0	-47.13	353.26	3.32	-43.81
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004776835	0	39	-1.0	-45.31	316.75	1.03	-44.28
COCC(C)S(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004776836	0	36	-1.0	-45.08	311.61	1.68	-43.40
COCC(C)S(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004776837	0	37	-1.0	-46.93	323.22	1.55	-45.38
C#CCCCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776838	0	35	-1.0	-45.58	310.77	1.89	-43.69
COCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004776839	0	35	-1.0	-50.55	301.57	0.25	-50.30
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004776840	0	35	-1.0	-43.11	306.59	-0.05	-43.16
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004776841	0	30	-1.0	-47.15	273.21	-3.38	-50.53
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004776842	0	33	-1.0	-47.93	295.46	-2.68	-50.61
COCC(C)S(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004776843	0	34	-1.0	-59.74	309.11	0.50	-59.24
COCC(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004776844	0	40	-1.0	-47.86	334.84	3.02	-44.84
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776845	0	37	-1.0	-50.83	322.39	0.39	-50.44
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004776846	0	27	-1.0	-39.66	272.32	0.21	-39.45
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776847	0	38	-1.0	-56.69	331.38	-0.69	-57.38
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004776848	0	36	-1.0	-45.87	316.73	1.05	-44.82
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776849	0	39	-1.0	-52.95	334.69	1.91	-51.04
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004776850	0	43	-1.0	-47.84	336.64	2.46	-45.38
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004776851	0	34	-1.0	-50.34	305.64	2.80	-47.54
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004776851	1	35	0.0	-63.45	309.07	3.30	-60.15
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004776852	0	35	-1.0	-43.06	310.80	-3.01	-46.07
COCC(C)S(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004776853	0	38	-1.0	-49.74	313.58	2.35	-47.39
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004776854	0	36	-1.0	-44.93	316.77	1.07	-43.86
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004776855	0	36	-1.0	-48.77	316.08	1.06	-47.71
C#CCOCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776856	0	33	-1.0	-44.59	301.80	-0.37	-44.96
C=C(C)C(CC(=O)[N-]S(=O)(=O)C(C)COC)OCC	REAL250004776857	0	41	-1.0	-47.91	348.38	1.69	-46.22
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776858	0	42	-1.0	-46.47	327.34	1.99	-44.48
COCC(C)S(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004776859	0	38	-1.0	-46.98	314.89	-0.06	-47.04
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004776860	0	37	-1.0	-47.39	304.16	1.54	-45.85
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004776861	0	31	-1.0	-46.33	285.54	0.04	-46.29
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004776862	0	33	-1.0	-54.01	299.54	0.22	-53.79
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004776862	1	33	-1.0	-41.98	298.78	0.39	-41.59
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004776863	0	32	-1.0	-44.07	293.26	-2.03	-46.10
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004776864	0	29	-1.0	-43.02	268.28	-0.58	-43.60
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776865	0	39	-1.0	-48.17	311.08	1.21	-46.96
COCC(C)S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004776866	0	36	-1.0	-47.17	304.38	-0.23	-47.40
COCC(C)S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004776867	0	33	-1.0	-48.43	285.19	-0.77	-49.20
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)COC)C=C1	REAL250004776868	0	40	-1.0	-46.84	343.39	3.47	-43.37
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004776869	0	34	-1.0	-45.81	303.80	0.71	-45.10
CC#CCCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776870	0	35	-1.0	-48.13	311.35	2.03	-46.10
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004776871	0	35	-1.0	-44.44	294.07	-1.18	-45.62
COCC(C)S(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004776872	0	45	-1.0	-46.58	355.90	2.79	-43.79
COCC(C)S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004776873	0	35	-1.0	-47.02	294.10	1.49	-45.53
COCC(C)S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004776874	0	37	-1.0	-45.66	307.23	-3.04	-48.70
CCC(C(=O)[N-]S(=O)(=O)C(C)COC)[NH+](CC)CC	REAL250004776875	0	45	0.0	-34.57	342.18	1.99	-32.58
COCC(C)S(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004776876	0	35	-1.0	-46.72	296.12	-0.92	-47.64
COCC(C)S(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004776877	0	32	-1.0	-52.59	299.01	-3.81	-56.40
COCC(C)S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004776878	0	31	-1.0	-43.78	278.87	-3.26	-47.04
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004776879	0	34	-1.0	-55.99	305.19	0.61	-55.38
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004776880	0	43	-1.0	-44.45	318.05	2.87	-41.58
COCC(C)S(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004776881	0	30	-1.0	-42.84	280.47	-0.47	-43.31
CCC1=CC(C(=O)[N-]S(=O)(=O)C(C)COC)=NN1C	REAL250004776882	0	37	-1.0	-56.96	323.59	0.29	-56.67
COCC(C)S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004776883	0	37	-1.0	-46.02	307.17	-3.26	-49.28
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004776884	0	38	-1.0	-49.80	308.97	-0.35	-50.15
C#CCCCCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776885	0	38	-1.0	-47.26	332.27	2.68	-44.58
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004776886	0	43	-1.0	-47.46	337.30	2.55	-44.91
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004776887	0	40	-1.0	-47.30	324.73	2.07	-45.23
CCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)COC)C=N1	REAL250004776888	0	37	-1.0	-48.83	325.80	0.72	-48.11
COCC(C)S(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004776889	0	37	-1.0	-46.87	315.45	-0.38	-47.25
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004776890	0	37	-1.0	-48.65	320.11	1.94	-46.71
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004776891	0	37	-1.0	-47.67	317.68	2.50	-45.17
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004776892	0	37	-1.0	-47.61	317.65	2.51	-45.10
CCC1CC(C(=O)[N-]S(=O)(=O)C(C)COC)CCO1	REAL250004776893	0	41	-1.0	-46.85	335.67	0.76	-46.09
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776894	0	39	-1.0	-46.12	313.24	1.50	-44.62
COCC(C)S(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004776895	0	40	-1.0	-47.37	337.79	0.59	-46.78
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004776896	0	35	-1.0	-47.01	300.28	-1.02	-48.03
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCC1	REAL250004776897	0	38	-1.0	-47.40	308.81	2.35	-45.05
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004776898	0	38	-1.0	-47.21	323.09	3.05	-44.16
COCC(C)S(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004776899	0	38	-1.0	-49.11	313.95	-0.02	-49.13
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004776900	0	38	-1.0	-44.26	310.53	-0.14	-44.40
COCC(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004776901	0	41	-1.0	-55.46	336.64	1.25	-54.21
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004776902	0	36	-1.0	-48.77	316.08	1.06	-47.71
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004776903	0	28	-1.0	-45.76	286.18	0.89	-44.87
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004776904	0	35	-1.0	-46.57	311.06	0.86	-45.71
CCC(C)CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776905	0	36	-1.0	-45.29	297.19	1.00	-44.29
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004776906	0	40	-1.0	-47.67	316.27	1.84	-45.83
COCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004776907	0	28	-1.0	-46.47	286.32	0.94	-45.53
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004776908	0	41	-1.0	-50.75	328.58	0.39	-50.36
CCN1C=C(CC(=O)[N-]S(=O)(=O)C(C)COC)C=N1	REAL250004776909	0	37	-1.0	-49.34	325.09	0.65	-48.69
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004776910	0	37	-1.0	-49.33	322.94	0.48	-48.85
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776911	0	40	-1.0	-47.65	336.48	3.14	-44.51
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004776912	0	33	-1.0	-50.28	295.55	0.43	-49.85
COCC(C)S(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004776913	0	35	-1.0	-47.13	308.52	-1.16	-48.29
COCC(C)S(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004776914	0	31	-1.0	-50.82	282.77	0.17	-50.65
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776915	0	41	-1.0	-49.34	337.20	0.59	-48.75
COCC(C)S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004776916	0	31	-1.0	-53.38	279.58	-1.52	-54.90
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(C)COC)CC1	REAL250004776917	0	43	-1.0	-46.86	341.98	2.81	-44.05
COCC(C)S(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004776918	0	40	-1.0	-47.33	319.36	2.06	-45.27
COCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004776919	0	35	-1.0	-54.21	305.96	-2.60	-56.81
COCC(C)S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004776920	0	35	-1.0	-43.83	296.11	-0.88	-44.71
COCC(C)S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004776921	0	33	-1.0	-46.19	287.75	0.37	-45.82
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776922	0	34	-1.0	-45.93	298.64	0.40	-45.53
COCC(C)S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004776923	0	38	-1.0	-49.95	309.08	2.25	-47.70
COCC(C)S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004776924	0	31	-1.0	-47.18	281.49	-0.05	-47.23
COCC(C)S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004776925	0	33	-1.0	-45.06	296.70	-1.22	-46.28
COCC(C)S(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004776926	0	37	-1.0	-47.13	308.96	1.05	-46.08
COCC(C)S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004776927	0	35	-1.0	-49.87	303.40	-1.12	-50.99
COCC(C)S(=O)(=O)[N-]C(=O)C1(OC)CCCCC1	REAL250004776928	0	41	-1.0	-46.01	313.36	2.22	-43.79
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004776929	0	40	-1.0	-48.03	319.45	1.86	-46.17
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004776930	0	41	-1.0	-51.17	329.10	1.44	-49.73
COCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004776931	0	33	-1.0	-50.64	300.24	-0.76	-51.40
CCOC1CC(CC(=O)[N-]S(=O)(=O)C(C)COC)C1	REAL250004776932	0	41	-1.0	-50.02	343.63	1.06	-48.96
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004776933	0	35	-1.0	-43.06	301.17	-2.96	-46.02
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004776934	0	37	-1.0	-44.67	322.16	0.37	-44.30
COCC(C)S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004776935	0	34	-1.0	-45.90	290.72	0.90	-45.00
CCC1=NC(C(=O)[N-]S(=O)(=O)C(C)COC)=CO1	REAL250004776936	0	33	-1.0	-50.61	299.10	-2.67	-53.28
CCOC1=NC(C(=O)[N-]S(=O)(=O)C(C)COC)=CO1	REAL250004776937	0	34	-1.0	-49.10	310.41	-4.26	-53.36
COCC(C)S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004776938	0	38	-1.0	-47.90	312.64	2.17	-45.73
COCC(C)S(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004776939	0	35	-1.0	-54.53	306.58	0.51	-54.02
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O	REAL250004776940	0	41	-1.0	-57.51	339.97	1.37	-56.14
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004776941	0	40	-1.0	-46.64	318.33	2.02	-44.62
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004776942	0	37	-1.0	-47.65	317.67	2.50	-45.15
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004776943	0	29	-1.0	-47.37	268.96	-0.65	-48.02
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004776944	0	36	-1.0	-54.36	317.07	0.82	-53.54
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004776945	0	34	-1.0	-44.68	290.02	1.00	-43.68
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004776946	0	35	-1.0	-46.71	312.56	2.29	-44.42
COCC(C)S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004776947	0	31	-1.0	-45.36	273.64	0.37	-44.99
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004776948	0	37	-1.0	-45.28	313.78	1.70	-43.58
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004776949	0	35	-1.0	-48.57	318.09	2.33	-46.24
CCOCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CC1	REAL250004776950	0	38	-1.0	-52.39	329.18	0.26	-52.13
COCC(C)S(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004776951	0	38	-1.0	-48.69	307.22	1.16	-47.53
COCC(C)S(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004776952	0	32	-1.0	-48.26	300.24	0.80	-47.46
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776953	0	43	-1.0	-46.24	330.91	2.50	-43.74
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776954	0	42	-1.0	-48.34	332.58	1.97	-46.37
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004776955	0	31	-1.0	-49.16	285.50	0.78	-48.38
CCCCC(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776956	0	39	-1.0	-46.30	322.41	1.83	-44.47
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004776957	0	30	-1.0	-42.02	272.03	-1.85	-43.87
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004776958	0	38	-1.0	-47.10	306.52	-0.21	-47.31
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004776959	0	37	-1.0	-48.62	302.79	0.08	-48.54
COCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004776960	0	27	-1.0	-48.64	264.56	-1.60	-50.24
COCC(C)S(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004776961	0	33	-1.0	-53.10	304.94	-0.27	-53.37
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004776962	0	32	-1.0	-41.26	299.57	0.64	-40.62
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004776963	0	37	-1.0	-43.56	317.13	1.81	-41.75
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004776964	0	34	-1.0	-37.99	293.22	0.42	-37.57
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776965	0	37	-1.0	-50.50	305.48	0.11	-50.39
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004776966	0	34	-1.0	-43.87	297.36	1.10	-42.77
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004776967	0	42	0.0	-38.48	322.14	1.22	-37.26
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004776967	1	41	-1.0	-44.34	322.73	-0.75	-45.09
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)COC)C=CO1	REAL250004776968	0	34	-1.0	-49.61	300.59	0.84	-48.77
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004776969	0	38	-1.0	-47.49	311.33	-0.10	-47.59
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004776970	0	35	-1.0	-47.35	310.88	-0.80	-48.15
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004776971	0	35	-1.0	-55.45	302.74	1.35	-54.10
COCC(C)S(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004776972	0	38	-1.0	-44.02	303.76	-0.46	-44.48
COCC(C)S(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004776973	0	30	-1.0	-51.20	285.31	-0.44	-51.64
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004776974	0	37	-1.0	-50.34	320.59	1.47	-48.87
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)COC)=C1	REAL250004776975	0	36	-1.0	-47.87	316.03	1.07	-46.80
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004776976	0	30	-1.0	-42.72	290.21	0.03	-42.69
COCC(C)S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004776977	0	34	-1.0	-50.93	309.08	-1.86	-52.79
COCC(C)S(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004776978	0	35	-1.0	-45.90	309.92	1.35	-44.55
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004776979	0	33	-1.0	-44.72	306.50	-0.02	-44.74
COCC(C)S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004776980	0	34	-1.0	-46.21	309.03	-0.60	-46.81
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004776981	0	39	-1.0	-43.49	327.32	1.34	-42.15
COCC(C)S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004776982	0	30	-1.0	-44.70	274.65	0.08	-44.62
COCC(C)S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004776983	0	36	-1.0	-47.88	306.06	-0.66	-48.54
COCC(C)S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004776984	0	33	-1.0	-48.44	287.62	-1.52	-49.96
COCC(C)S(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004776985	0	35	-1.0	-49.47	300.99	0.54	-48.93
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004776986	0	33	-1.0	-46.97	294.89	0.28	-46.69
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004776987	0	33	-1.0	-43.05	290.55	0.44	-42.61
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004776988	0	32	-1.0	-48.26	301.14	-0.82	-49.08
COCC(C)S(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004776989	0	38	-1.0	-47.22	310.29	-0.18	-47.40
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004776990	0	36	-1.0	-54.38	319.19	2.26	-52.12
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776991	0	40	-1.0	-48.17	331.15	1.03	-47.14
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004776992	0	33	-1.0	-45.98	301.24	-3.87	-49.85
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004776993	0	35	-1.0	-46.03	295.23	-0.90	-46.93
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004776994	0	28	-1.0	-48.40	275.79	-0.14	-48.54
COCC(C)S(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004776995	0	32	-1.0	-46.07	295.74	0.87	-45.20
CCC(C)CCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776996	0	39	-1.0	-45.72	319.28	1.76	-43.96
CCOC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCCC1	REAL250004776997	0	41	-1.0	-47.79	332.18	0.77	-47.02
COCC(C)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004776998	0	35	-1.0	-53.00	305.94	1.26	-51.74
CCC1OCCC1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004776999	0	38	-1.0	-47.15	312.01	-0.19	-47.34
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004777000	0	35	-1.0	-47.93	305.11	-0.64	-48.57
COCC(C)S(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004777001	0	45	-1.0	-45.48	360.22	3.06	-42.42
COCC(C)S(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004777002	0	43	-1.0	-47.52	351.82	0.99	-46.53
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004777003	0	37	-1.0	-47.11	302.30	1.32	-45.79
COCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004777004	0	31	-1.0	-50.32	291.15	1.13	-49.19
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004777005	0	34	-1.0	-50.55	300.03	0.61	-49.94
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004777006	0	38	-1.0	-48.81	328.66	3.35	-45.46
COCC(C)S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004777007	0	28	-1.0	-46.32	264.81	-1.34	-47.66
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004777008	0	28	-1.0	-48.53	283.27	0.82	-47.71
COCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004777009	0	38	-1.0	-50.33	317.02	0.47	-49.86
CCCC1=NC(C(=O)[N-]S(=O)(=O)C(C)COC)=CO1	REAL250004777010	0	36	-1.0	-50.06	320.60	-1.90	-51.96
COCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004777011	0	30	-1.0	-48.56	276.87	-2.52	-51.08
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004777012	0	35	0.0	-55.99	308.81	3.30	-52.69
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004777012	1	34	-1.0	-45.61	305.39	2.79	-42.82
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004777013	0	34	-1.0	-51.35	304.97	0.75	-50.60
COCC(C)S(=O)(=O)[N-]C(=O)C1(OC)CCOCC1	REAL250004777014	0	39	-1.0	-46.96	305.96	-0.14	-47.10
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004777015	0	37	-1.0	-51.58	319.34	1.31	-50.27
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004777016	0	37	-1.0	-44.54	320.70	1.30	-43.24
COCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004777017	0	31	-1.0	-50.25	298.23	-0.58	-50.83
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004777018	0	38	-1.0	-46.77	311.13	1.79	-44.98
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004777019	0	31	-1.0	-48.73	287.68	1.02	-47.71
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004777020	0	36	-1.0	-47.28	318.76	-1.00	-48.28
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004777021	0	38	-1.0	-46.11	312.10	2.33	-43.78
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004777022	0	35	-1.0	-43.92	311.53	0.85	-43.07
COCC(C)S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004777023	0	28	-1.0	-45.29	264.01	-0.01	-45.30
COCC(C)S(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004777024	0	39	-1.0	-54.23	338.05	2.07	-52.16
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004777025	0	40	-1.0	-48.24	319.55	1.95	-46.29
COCC(C)S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004777026	0	28	-1.0	-44.76	276.70	-0.12	-44.88
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004777027	0	40	-1.0	-47.89	332.96	2.53	-45.36
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004777028	0	38	-1.0	-49.99	324.45	-1.53	-51.52
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004777029	0	43	-1.0	-47.67	333.92	2.41	-45.26
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777030	0	36	-1.0	-46.26	308.70	-0.32	-46.58
COCC(C)S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004777031	0	39	-1.0	-45.72	322.55	1.88	-43.84
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777032	0	43	-1.0	-48.68	346.22	2.98	-45.70
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004777033	0	31	-1.0	-46.95	296.52	-0.58	-47.53
COCC(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004777034	0	38	-1.0	-48.18	323.53	1.06	-47.12
COCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004777035	0	29	-1.0	-46.04	289.92	0.85	-45.19
COCC(C)S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004777036	0	27	-1.0	-50.67	263.11	-1.20	-51.87
CCC1CCCC1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777037	0	40	-1.0	-48.32	320.03	2.03	-46.29
C#CCOC(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777038	0	33	-1.0	-51.01	301.08	0.51	-50.50
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004777039	0	36	-1.0	-47.00	310.46	-0.32	-47.32
COCC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004777040	0	35	-1.0	-59.12	306.07	-0.09	-59.21
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004777041	0	40	-1.0	-48.25	317.57	2.23	-46.02
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004777042	0	33	-1.0	-46.16	303.60	0.04	-46.12
COCC(C)S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004777043	0	35	-1.0	-52.82	306.25	-0.07	-52.89
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004777044	0	36	-1.0	-53.04	304.21	0.78	-52.26
COCC(C)S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004777045	0	32	-1.0	-47.00	295.60	1.18	-45.82
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004777046	0	37	-1.0	-50.94	324.72	0.53	-50.41
COCC(C)S(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004777047	0	37	-1.0	-49.71	322.07	0.23	-49.48
COCC(C)S(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004777048	0	34	-1.0	-45.42	310.83	0.56	-44.86
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004777049	0	35	-1.0	-48.05	304.94	2.05	-46.00
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004777050	0	41	-1.0	-46.37	328.58	0.39	-45.98
CCN1N=CC(C(=O)[N-]S(=O)(=O)C(C)COC)=N1	REAL250004777051	0	33	-1.0	-48.67	298.68	-1.68	-50.35
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777052	0	36	-1.0	-53.39	316.15	-3.97	-57.36
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777053	0	37	-1.0	-47.06	310.33	1.31	-45.75
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004777054	0	33	-1.0	-51.44	288.85	0.42	-51.02
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777055	0	33	-1.0	-42.40	293.84	-1.00	-43.40
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C(C)COC)=N1	REAL250004777056	0	36	-1.0	-49.10	317.28	-1.13	-50.23
COCC(C)S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004777057	0	35	-1.0	-46.84	302.19	1.65	-45.19
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004777058	0	41	-1.0	-47.86	319.05	2.36	-45.50
COCC(C)S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004777059	0	32	-1.0	-53.76	288.72	0.59	-53.17
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004777060	0	31	-1.0	-49.14	290.94	1.04	-48.10
CCCC(OC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777061	0	37	-1.0	-47.46	316.26	0.61	-46.85
COCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004777062	0	31	-1.0	-56.63	281.98	-0.89	-57.52
COCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004777063	0	30	-1.0	-52.65	286.51	0.01	-52.64
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004777064	0	34	-1.0	-52.87	305.15	-1.78	-54.65
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004777065	0	28	-1.0	-53.08	274.66	0.39	-52.69
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777066	0	40	-1.0	-46.84	327.79	-0.05	-46.89
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777067	0	37	-1.0	-47.61	315.54	2.01	-45.60
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004777068	0	27	-1.0	-47.35	264.52	-1.53	-48.88
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004777069	0	38	-1.0	-45.62	309.95	-0.16	-45.78
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004777070	0	41	-1.0	-49.32	333.97	1.47	-47.85
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004777071	0	33	-1.0	-51.27	295.60	-2.66	-53.93
COCC(C)S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004777072	0	37	-1.0	-45.67	315.10	2.16	-43.51
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004777073	0	35	-1.0	-50.70	311.87	0.03	-50.67
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004777074	0	33	-1.0	-47.31	302.41	-0.00	-47.31
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004777075	0	33	-1.0	-44.87	306.65	0.06	-44.81
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004777076	0	36	-1.0	-50.45	317.83	-0.98	-51.43
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004777077	0	40	-1.0	-43.85	317.39	2.10	-41.75
COCC(C)S(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004777078	0	38	-1.0	-54.48	321.22	0.31	-54.17
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(C)COC)O1	REAL250004777079	0	36	-1.0	-47.62	316.95	-1.92	-49.54
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004777080	0	34	-1.0	-49.17	304.79	-1.73	-50.90
COCC(C)S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004777081	0	37	-1.0	-46.16	307.40	1.54	-44.62
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004777082	0	31	-1.0	-50.44	295.18	-0.20	-50.64
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004777083	0	38	-1.0	-51.07	318.22	-1.35	-52.42
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004777084	0	35	-1.0	-44.32	302.46	1.32	-43.00
COCC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004777085	0	33	-1.0	-54.23	297.04	-2.99	-57.22
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777086	0	36	-1.0	-50.05	325.92	3.06	-46.99
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004777087	0	30	-1.0	-51.03	277.48	-2.37	-53.40
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004777088	0	40	-1.0	-46.61	338.51	3.25	-43.36
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004777089	0	33	-1.0	-44.93	306.20	0.13	-44.80
COCC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004777090	0	34	-1.0	-46.35	306.60	0.91	-45.44
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004777091	0	34	-1.0	-47.19	310.90	0.10	-47.09
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004777092	0	31	-1.0	-49.52	277.49	0.91	-48.61
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004777093	0	36	-1.0	-47.54	317.20	0.81	-46.73
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777094	0	35	-1.0	-45.71	304.38	1.34	-44.37
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777095	0	40	-1.0	-49.17	328.82	-0.19	-49.36
COCC(C)S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004777096	0	32	-1.0	-44.27	280.68	-1.65	-45.92
COCC(C)S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004777097	0	34	-1.0	-46.64	298.38	1.32	-45.32
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)COC)C=CN1C	REAL250004777098	0	38	-1.0	-56.10	324.22	2.07	-54.03
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004777099	0	37	-1.0	-47.85	304.71	1.46	-46.39
COCC(C)S(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004777100	0	31	-1.0	-48.49	297.79	-0.02	-48.51
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004777101	0	37	-1.0	-51.98	314.03	1.86	-50.12
COCC(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004777102	0	40	-1.0	-45.23	318.20	2.07	-43.16
COCC(C)S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004777103	0	37	-1.0	-50.88	325.84	1.89	-48.99
CCOC1CC(C(=O)[N-]S(=O)(=O)C(C)COC)C1	REAL250004777104	0	38	-1.0	-49.59	322.76	0.23	-49.36
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004777105	0	37	-1.0	-47.69	323.29	1.60	-46.09
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004777106	0	38	-1.0	-45.95	317.60	-1.76	-47.71
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004777107	0	36	-1.0	-43.88	315.53	1.68	-42.20
COCC(C)S(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004777108	0	41	-1.0	-48.80	340.68	1.96	-46.84
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004777109	0	39	-1.0	-46.37	318.84	0.19	-46.18
COCC(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004777110	0	41	-1.0	-46.62	325.07	2.88	-43.74
COCC(C)S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004777111	0	41	-1.0	-49.58	330.08	2.55	-47.03
COCC(C)S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004777112	0	38	-1.0	-49.31	314.96	2.22	-47.09
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004777113	0	32	-1.0	-51.49	290.64	-0.95	-52.44
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004777114	0	36	-1.0	-51.34	298.80	-0.56	-51.90
COCC(C)S(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004777115	0	42	-1.0	-45.40	344.05	2.66	-42.74
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004777116	0	38	-1.0	-46.57	308.39	-0.08	-46.65
COCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004777117	0	41	-1.0	-50.35	334.66	0.98	-49.37
COCC(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004777118	0	37	-1.0	-49.77	309.31	0.97	-48.80
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004777119	0	37	-1.0	-46.64	307.35	1.67	-44.97
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004777120	0	34	-1.0	-45.57	314.46	0.40	-45.17
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777121	0	36	-1.0	-44.59	307.33	1.87	-42.72
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777122	0	40	-1.0	-49.51	326.18	1.05	-48.46
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004777123	0	43	-1.0	-48.44	340.75	2.51	-45.93
COCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004777124	0	34	-1.0	-56.76	300.41	-0.25	-57.01
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004777125	0	38	-1.0	-48.81	328.42	3.40	-45.41
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004777126	0	30	-1.0	-43.46	289.86	0.17	-43.29
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777127	0	45	-1.0	-46.90	356.88	3.06	-43.84
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777128	0	42	-1.0	-45.99	333.83	2.88	-43.11
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004777129	0	39	-1.0	-47.29	318.39	0.94	-46.35
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004777130	0	34	-1.0	-45.87	295.19	0.20	-45.67
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004777131	0	40	-1.0	-44.65	325.28	0.05	-44.60
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004777132	0	37	-1.0	-50.03	307.42	1.60	-48.43
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)COC)=N1	REAL250004777133	0	36	-1.0	-53.77	316.48	0.91	-52.86
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004777134	0	36	-1.0	-54.48	312.87	0.66	-53.82
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004777135	0	34	-1.0	-44.77	301.56	1.28	-43.49
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCCC1	REAL250004777136	0	41	-1.0	-47.95	327.06	2.89	-45.06
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004777137	0	35	-1.0	-51.54	315.20	-1.59	-53.13
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004777138	0	30	-1.0	-41.92	280.21	0.15	-41.77
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004777139	0	36	-1.0	-47.77	299.17	1.75	-46.02
CCCC1=C(C(=O)[N-]S(=O)(=O)C(C)COC)C=CN1	REAL250004777140	0	38	-1.0	-55.00	325.85	1.23	-53.77
COCC(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004777141	0	40	-1.0	-47.69	333.35	1.14	-46.55
COCC(C)S(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004777142	0	33	-1.0	-49.59	302.99	1.37	-48.22
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004777143	0	38	-1.0	-46.94	309.79	2.24	-44.70
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004777144	0	34	-1.0	-46.95	299.31	2.10	-44.85
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004777145	0	34	-1.0	-58.19	304.00	1.03	-57.16
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004777146	0	31	-1.0	-46.63	281.86	0.65	-45.98
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004777147	0	38	-1.0	-43.38	318.95	-0.42	-43.80
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004777148	0	37	-1.0	-45.33	317.44	0.44	-44.89
COCC(C)S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004777149	0	32	-1.0	-47.29	286.22	1.06	-46.23
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004777150	0	40	-1.0	-45.86	312.58	1.87	-43.99
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004777151	0	37	-1.0	-47.12	309.03	1.67	-45.45
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004777152	0	31	-1.0	-45.79	291.06	1.01	-44.78
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004777153	0	31	-1.0	-51.68	275.64	0.56	-51.12
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777154	0	37	-1.0	-45.94	306.35	1.12	-44.82
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777155	0	34	-1.0	-47.41	308.50	-1.63	-49.04
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004777156	0	41	-1.0	-47.28	332.15	2.66	-44.62
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004777157	0	38	-1.0	-47.30	316.33	2.14	-45.16
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004777158	0	34	-1.0	-53.86	303.95	-1.17	-55.03
CCN1C=CC(C(=O)[N-]S(=O)(=O)C(C)COC)=N1	REAL250004777159	0	34	-1.0	-56.90	303.29	-0.03	-56.93
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004777160	0	38	-1.0	-48.16	319.65	2.27	-45.89
COCC(C)S(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004777161	0	32	-1.0	-45.72	281.33	-0.97	-46.69
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004777162	0	33	-1.0	-45.34	287.26	0.00	-45.34
COCC(C)S(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004777163	0	38	-1.0	-46.33	324.44	0.08	-46.25
COCC(C)S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004777164	0	34	-1.0	-55.42	302.53	-0.20	-55.62
COCC(C)S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004777165	0	34	-1.0	-43.15	291.02	0.96	-42.19
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)COC)N=N1	REAL250004777166	0	34	-1.0	-50.39	311.85	-0.95	-51.34
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004777167	0	43	-1.0	-47.94	350.41	2.99	-44.95
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004777168	0	38	-1.0	-51.57	327.32	3.54	-48.03
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004777169	0	32	-1.0	-47.35	293.77	-0.22	-47.57
COCC(C)S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004777170	0	34	-1.0	-46.34	304.34	1.11	-45.23
COCC(C)S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004777171	0	31	-1.0	-43.69	275.43	0.60	-43.09
COCC(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004777172	0	37	-1.0	-47.37	320.53	1.43	-45.94
COCC(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004777173	0	37	-1.0	-51.02	321.90	2.53	-48.49
COCC(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004777174	0	37	-1.0	-48.61	320.23	1.47	-47.14
COCC(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004777175	0	35	-1.0	-49.57	307.58	1.64	-47.93
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004777176	0	40	-1.0	-46.96	323.74	2.15	-44.81
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004777177	0	38	-1.0	-55.20	324.45	1.04	-54.16
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004777178	0	38	-1.0	-48.51	320.93	2.53	-45.98
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004777179	0	39	-1.0	-47.80	314.07	2.27	-45.53
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004777180	0	37	-1.0	-41.71	318.06	1.94	-39.77
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C(C)COC)=N1	REAL250004777181	0	37	-1.0	-55.68	324.07	0.66	-55.02
COCC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004777182	0	33	-1.0	-48.90	287.29	-0.97	-49.87
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O	REAL250004777183	0	40	-1.0	-55.32	336.85	-1.23	-56.55
COCC(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004777184	0	41	-1.0	-48.19	333.44	2.99	-45.20
COCC(C)S(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004777185	0	38	-1.0	-45.71	333.79	2.14	-43.57
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777186	0	39	-1.0	-47.66	316.65	1.51	-46.15
COCC(C)S(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004777187	0	39	-1.0	-45.02	322.06	0.53	-44.49
COCC(C)S(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004777188	0	40	-1.0	-47.84	324.08	1.95	-45.89
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004777189	0	34	-1.0	-54.53	311.15	-0.89	-55.42
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004777190	0	35	-1.0	-42.59	312.76	1.88	-40.71
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004777191	0	35	-1.0	-46.65	293.23	1.55	-45.10
COCC(C)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004777192	0	35	-1.0	-47.12	309.99	1.37	-45.75
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004777193	0	31	-1.0	-48.55	285.68	-0.10	-48.65
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004777194	0	40	-1.0	-51.43	335.20	3.07	-48.36
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004777195	0	38	-1.0	-47.26	309.74	2.15	-45.11
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004777196	0	34	-1.0	-50.39	306.10	2.27	-48.12
COCC(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004777197	0	39	-1.0	-47.99	321.36	-0.60	-48.59
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004777198	0	34	-1.0	-46.70	305.89	1.48	-45.22
COCCCOCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777199	0	41	-1.0	-44.42	351.19	-1.04	-45.46
COCC(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004777200	0	34	-1.0	-48.68	301.80	0.81	-47.87
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004777201	0	35	-1.0	-53.74	306.17	0.79	-52.95
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777202	0	39	-1.0	-45.03	327.45	1.86	-43.17
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004777203	0	34	-1.0	-42.94	300.11	-1.56	-44.50
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004777204	0	38	-1.0	-49.97	327.57	3.51	-46.46
COCC(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004777205	0	41	-1.0	-49.66	324.57	1.91	-47.75
COCC(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004777206	0	37	-1.0	-45.69	320.64	1.51	-44.18
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004777207	0	37	-1.0	-48.28	303.94	1.27	-47.01
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777208	0	38	-1.0	-51.20	310.34	1.10	-50.10
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004777209	0	41	-1.0	-46.78	330.50	0.65	-46.13
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004777210	0	34	-1.0	-50.83	307.32	-0.83	-51.66
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004777211	0	34	-1.0	-44.12	302.87	1.22	-42.90
COCC(C)S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004777212	0	31	-1.0	-53.76	288.08	-0.43	-54.19
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004777213	0	41	-1.0	-47.25	332.07	2.42	-44.83
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004777214	0	41	-1.0	-46.61	342.11	0.85	-45.76
COCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004777215	0	30	-1.0	-56.89	278.52	-0.39	-57.28
COCC(C)S(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004777216	0	31	-1.0	-50.50	279.98	-0.05	-50.55
COCC(C)S(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004777217	0	35	-1.0	-46.92	303.94	-1.54	-48.46
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004777218	0	37	-1.0	-44.95	319.32	1.49	-43.46
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004777219	0	32	-1.0	-43.65	295.14	-0.49	-44.14
CCCC(OCC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777220	0	40	-1.0	-48.11	337.77	1.61	-46.50
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004777221	0	35	-1.0	-46.51	300.85	-0.73	-47.24
CCOC(C(=O)[N-]S(=O)(=O)C(C)COC)C1CC1	REAL250004777222	0	38	-1.0	-49.69	324.61	1.80	-47.89
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004777223	0	32	-1.0	-48.76	300.69	1.62	-47.14
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004777224	0	40	-1.0	-51.58	338.30	3.35	-48.23
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004777225	0	35	-1.0	-49.67	312.42	0.62	-49.05
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004777226	0	30	-1.0	-50.74	283.98	-0.80	-51.54
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004777227	0	30	-1.0	-45.53	272.92	-4.35	-49.88
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004777228	0	41	-1.0	-47.65	334.32	2.84	-44.81
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777229	0	37	-1.0	-46.05	320.13	1.16	-44.89
COCC(C)S(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004777230	0	34	-1.0	-46.54	302.66	1.57	-44.97
COCC(C)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004777230	1	35	0.0	-42.90	305.04	2.05	-40.85
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004777231	0	31	-1.0	-44.30	291.85	0.04	-44.26
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004777232	0	40	-1.0	-48.10	343.57	3.31	-44.79
CCOC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCC1	REAL250004777233	0	38	-1.0	-47.19	317.28	0.19	-47.00
CCCCC(C(=O)[N-]S(=O)(=O)C(C)COC)C(C)C	REAL250004777234	0	45	-1.0	-46.15	350.35	3.40	-42.75
COCC(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004777235	0	38	-1.0	-48.30	319.55	1.23	-47.07
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004777236	0	33	-1.0	-46.35	287.00	-0.83	-47.18
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004777237	0	35	-1.0	-47.11	294.78	1.66	-45.45
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004777238	0	41	-1.0	-46.85	334.04	2.89	-43.96
COCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004777239	0	31	-1.0	-55.28	297.10	-0.39	-55.67
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004777240	0	28	-1.0	-48.86	283.28	0.83	-48.03
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004777241	0	35	-1.0	-47.62	299.40	1.65	-45.97
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004777242	0	36	-1.0	-51.52	318.68	-0.69	-52.21
COCC(C)S(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004777243	0	34	-1.0	-49.80	302.48	-0.06	-49.86
COCC(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004777244	0	28	-1.0	-49.44	283.25	0.76	-48.68
CCC(CC(=O)[N-]S(=O)(=O)C(C)COC)C(C)(C)C	REAL250004777245	0	45	-1.0	-45.59	342.35	2.36	-43.23
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004777246	0	31	-1.0	-48.25	295.41	0.39	-47.86
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004777247	0	30	-1.0	-47.22	282.98	-3.13	-50.35
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004777248	0	33	-1.0	-49.92	299.57	0.46	-49.46
CCOC(C(=O)[N-]S(=O)(=O)C(C)COC)C(C)C	REAL250004777249	0	40	-1.0	-49.05	329.13	1.74	-47.31
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004777250	0	40	-1.0	-44.00	333.29	-0.37	-44.37
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004777251	0	37	-1.0	-44.39	309.29	-1.74	-46.13
COCC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004777252	0	30	-1.0	-44.47	274.85	-0.67	-45.14
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777253	0	33	-1.0	-44.77	296.33	0.06	-44.71
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004777254	0	35	-1.0	-47.24	312.86	1.65	-45.59
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004777255	0	36	-1.0	-63.89	314.76	-2.87	-66.76
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777256	0	37	-1.0	-44.12	313.63	-1.86	-45.98
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004777257	0	31	-1.0	-51.20	279.24	0.25	-50.95
COCC(C)S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004777258	0	33	-1.0	-45.66	292.65	-1.70	-47.36
COCC(C)S(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004777259	0	34	-1.0	-58.34	304.04	1.73	-56.61
COCC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004777260	0	36	-1.0	-45.52	316.21	0.65	-44.87
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004777261	0	34	-1.0	-49.33	308.03	1.80	-47.53
COCC(C)S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004777262	0	38	-1.0	-49.63	310.33	2.11	-47.52
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004777263	0	34	-1.0	-44.04	295.43	1.03	-43.01
COCC(C)S(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004777264	0	41	-1.0	-48.99	329.89	1.07	-47.92
COCC(C)S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004777265	0	39	-1.0	-47.63	317.88	0.07	-47.56
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777266	0	37	-1.0	-50.36	308.80	0.39	-49.97
COCC(C)S(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004777267	0	32	-1.0	-49.82	305.31	0.56	-49.26
COCC(C)S(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004777268	0	31	-1.0	-50.39	295.91	0.45	-49.94
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004777269	0	38	-1.0	-48.33	319.24	2.48	-45.85
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004777270	0	38	-1.0	-61.40	321.28	-0.27	-61.67
COCC(C)S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004777271	0	35	-1.0	-45.04	298.96	-0.87	-45.91
COCC(C)S(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004777272	0	38	-1.0	-48.08	312.99	2.54	-45.54
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004777273	0	38	-1.0	-48.69	314.42	2.06	-46.63
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004777274	0	41	-1.0	-50.27	321.73	2.16	-48.11
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777275	0	37	-1.0	-43.84	312.20	0.79	-43.05
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004777276	0	29	-1.0	-51.26	269.00	-1.55	-52.81
COCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004777277	0	34	-1.0	-59.17	301.47	-0.06	-59.23
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004777278	0	38	-1.0	-44.91	312.71	-0.23	-45.14
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004777279	0	39	-1.0	-47.53	304.35	1.91	-45.62
CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)COC)C(C)=N1	REAL250004777280	0	37	-1.0	-50.64	322.43	0.54	-50.10
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004777281	0	34	-1.0	-44.09	316.57	0.50	-43.59
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004777282	0	45	-1.0	-46.67	334.85	2.15	-44.52
COCC=CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777283	0	32	-1.0	-48.89	287.68	-1.35	-50.24
CCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCNC1=O	REAL250004777284	0	38	-1.0	-47.15	311.46	-1.55	-48.70
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004777285	0	33	-1.0	-53.18	299.12	0.24	-52.94
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004777286	0	33	-1.0	-41.76	296.00	0.18	-41.58
COCC(C)S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004777287	0	29	-1.0	-43.55	281.67	-0.12	-43.67
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004777288	0	31	-1.0	-47.42	295.36	-0.77	-48.19
CCOCCCCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777289	0	43	-1.0	-47.30	360.51	1.41	-45.89
COCC(C)S(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004777290	0	30	-1.0	-51.81	273.85	-0.76	-52.57
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004777291	0	33	-1.0	-44.58	299.91	2.52	-42.06
COCC(C)S(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004777292	0	38	-1.0	-48.51	320.11	2.53	-45.98
CCN1N=CC(C(=O)[N-]S(=O)(=O)C(C)COC)=C1C	REAL250004777293	0	37	-1.0	-49.79	320.12	0.41	-49.38
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004777294	0	34	-1.0	-52.39	304.35	-0.47	-52.86
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004777295	0	39	-1.0	-51.96	316.06	1.08	-50.88
COCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004777296	0	29	-1.0	-50.07	272.04	-3.01	-53.08
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004777297	0	34	-1.0	-49.55	308.74	-1.15	-50.70
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004777298	0	33	-1.0	-48.99	297.92	-2.37	-51.36
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004777299	0	38	-1.0	-61.32	320.13	0.84	-60.48
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777300	0	43	-1.0	-49.34	336.81	2.57	-46.77
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004777301	0	33	-1.0	-49.68	300.36	0.50	-49.18
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004777302	0	31	-1.0	-50.17	282.69	-0.01	-50.18
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004777303	0	34	-1.0	-51.20	303.34	1.47	-49.73
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004777304	0	35	-1.0	-60.17	299.48	-1.47	-61.64
COCC(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004777305	0	34	-1.0	-47.88	296.67	-3.21	-51.09
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004777306	0	31	-1.0	-48.01	277.50	-0.68	-48.69
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004777307	0	33	-1.0	-56.56	299.49	-0.20	-56.76
COCC(C)S(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004777308	0	40	-1.0	-49.78	332.08	-1.56	-51.34
CCCC(CC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777309	0	39	-1.0	-45.71	316.51	2.37	-43.34
COCC(C)S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004777310	0	36	-1.0	-49.60	315.95	2.79	-46.81
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004777311	0	38	-1.0	-46.42	308.68	2.09	-44.33
CCN1C=CC(C(=O)[N-]S(=O)(=O)C(C)COC)=C1C	REAL250004777312	0	38	-1.0	-55.19	324.35	2.24	-52.95
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004777313	0	34	-1.0	-48.47	297.47	0.96	-47.51
COCC(C)S(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004777314	0	41	-1.0	-45.76	332.54	1.85	-43.91
COCC(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004777315	0	35	-1.0	-45.28	301.63	-2.45	-47.73
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC	REAL250004777316	0	37	-1.0	-55.50	319.30	0.88	-54.62
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004777317	0	32	-1.0	-48.76	300.53	1.50	-47.26
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004777318	0	38	-1.0	-46.38	325.00	2.85	-43.53
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777319	0	37	-1.0	-43.56	302.59	1.20	-42.36
COCC(C)S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004777320	0	32	-1.0	-49.23	285.43	0.05	-49.18
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004777321	0	35	-1.0	-50.34	297.55	0.09	-50.25
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004777322	0	39	-1.0	-45.53	325.26	0.80	-44.73
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004777323	0	41	-1.0	-51.07	337.49	1.11	-49.96
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004777324	0	38	-1.0	-47.76	315.58	-0.43	-48.19
C=C1CCC(C(=O)[N-]S(=O)(=O)C(C)COC)CC1	REAL250004777325	0	38	-1.0	-46.37	315.02	2.03	-44.34
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004777326	0	41	-1.0	-46.38	321.03	2.44	-43.94
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004777327	0	35	-1.0	-47.35	308.44	1.26	-46.09
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004777328	0	33	-1.0	-42.35	295.92	0.22	-42.13
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004777329	0	38	-1.0	-47.65	309.10	0.70	-46.95
COCC(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004777330	0	38	-1.0	-48.03	310.69	2.27	-45.76
COCC(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004777331	0	35	-1.0	-47.56	295.43	1.93	-45.63
COCC(C)S(=O)(=O)[N-]C(=O)C1(OC)CCSC1	REAL250004777332	0	36	-1.0	-42.59	308.99	-0.39	-42.98
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004777333	0	34	-1.0	-52.81	305.08	0.63	-52.18
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777334	0	39	-1.0	-46.89	316.86	0.25	-46.64
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004777335	0	38	-1.0	-58.09	320.91	-2.45	-60.54
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004777336	0	38	-1.0	-47.62	313.09	1.87	-45.75
C#CCSCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777337	0	30	-1.0	-48.11	290.79	0.89	-47.22
COCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004777338	0	29	-1.0	-56.62	269.59	-1.26	-57.88
COCC(C)S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004777339	0	34	-1.0	-45.33	288.78	0.60	-44.73
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004777340	0	35	-1.0	-57.28	314.74	-2.53	-59.81
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777341	0	38	-1.0	-44.73	322.74	0.35	-44.38
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004777342	0	35	-1.0	-47.80	309.76	0.08	-47.72
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004777343	0	30	-1.0	-45.20	275.48	-0.56	-45.76
COCC(C)S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004777344	0	32	-1.0	-43.68	291.43	-0.80	-44.48
COCC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004777345	0	35	-1.0	-49.66	296.29	1.63	-48.03
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004777346	0	35	-1.0	-56.92	314.98	1.99	-54.93
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004777347	0	38	-1.0	-46.51	312.73	2.14	-44.37
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004777348	0	37	-1.0	-53.21	313.45	1.65	-51.56
COCC(C)S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004777349	0	41	-1.0	-46.77	325.96	2.80	-43.97
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004777350	0	35	-1.0	-46.14	314.96	2.45	-43.69
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004777351	0	35	-1.0	-47.63	295.89	1.36	-46.27
CCCCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CC1	REAL250004777352	0	40	-1.0	-48.91	334.79	2.73	-46.18
COCC(C)S(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004777353	0	33	-1.0	-53.57	296.66	0.22	-53.35
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004777354	0	45	-1.0	-49.07	337.66	2.12	-46.95
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004777355	0	33	-1.0	-47.35	297.43	0.22	-47.13
C=CC(CC)CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777356	0	37	-1.0	-44.50	312.03	1.61	-42.89
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004777357	0	34	-1.0	-56.07	306.01	2.79	-53.28
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777358	0	37	-1.0	-46.04	328.52	1.45	-44.59
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004777359	0	33	-1.0	-51.39	302.46	-0.07	-51.46
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004777360	0	36	-1.0	-58.83	313.31	2.10	-56.73
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004777361	0	36	-1.0	-48.15	318.81	0.95	-47.20
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004777362	0	43	0.0	-37.84	327.68	1.64	-36.20
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004777362	1	43	0.0	-37.94	338.13	1.93	-36.01
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004777362	1	42	-1.0	-49.33	333.19	-0.24	-49.57
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777363	0	38	-1.0	-44.64	317.86	-0.05	-44.69
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004777364	0	40	-1.0	-48.26	334.76	3.03	-45.23
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004777365	0	33	-1.0	-47.05	301.53	-2.23	-49.28
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004777366	0	33	-1.0	-49.50	301.37	-4.01	-53.51
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004777367	0	33	-1.0	-42.69	300.24	-2.30	-44.99
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004777368	0	36	-1.0	-42.40	303.67	1.01	-41.39
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004777369	0	35	-1.0	-46.83	300.54	-1.03	-47.86
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004777370	0	28	-1.0	-44.08	267.23	-0.58	-44.66
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004777371	0	37	-1.0	-49.74	306.54	1.56	-48.18
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004777372	0	43	-1.0	-49.31	334.68	2.13	-47.18
COCC(C)S(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004777373	0	36	-1.0	-52.47	311.46	0.80	-51.67
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004777374	0	35	-1.0	-46.91	295.90	1.30	-45.61
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004777375	0	38	-1.0	-46.27	310.64	-0.52	-46.79
COCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004777376	0	33	-1.0	-55.41	299.18	-0.15	-55.56
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004777377	0	36	-1.0	-54.28	312.94	0.70	-53.58
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004777378	0	41	-1.0	-45.35	323.65	0.27	-45.08
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)COC)C=N1	REAL250004777379	0	35	-1.0	-49.00	317.11	0.51	-48.49
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004777380	0	43	-1.0	-48.27	336.85	2.50	-45.77
COCC(C)S(=O)(=O)[N-]C(=O)C1(CC(C)C)COC1	REAL250004777381	0	41	-1.0	-47.90	329.03	0.15	-47.75
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004777382	0	33	-1.0	-58.65	296.54	-1.42	-60.07
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004777383	0	36	-1.0	-44.46	318.83	1.00	-43.46
COCC(C)S(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004777384	0	43	-1.0	-47.88	343.42	2.67	-45.21
COCC(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004777385	0	45	-1.0	-46.30	347.88	3.30	-43.00
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004777386	0	32	-1.0	-46.44	288.92	-1.02	-47.46
CNC(=O)CCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777387	0	34	-1.0	-46.79	300.10	-2.64	-49.43
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C(C)COC)CCC1	REAL250004777388	0	38	-1.0	-44.34	318.87	1.97	-42.37
COCC(C)S(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004777389	0	41	-1.0	-49.85	334.09	1.72	-48.13
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004777390	0	37	-1.0	-44.28	323.68	2.02	-42.26
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004777391	0	33	-1.0	-51.00	300.99	0.08	-50.92
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004777392	0	36	-1.0	-47.57	302.77	-0.16	-47.73
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004777393	0	40	-1.0	-45.90	333.88	2.48	-43.42
COCC(C)S(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004777394	0	41	-1.0	-47.24	328.46	0.32	-46.92
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004777395	0	41	-1.0	-48.74	331.90	2.91	-45.83
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004777396	0	38	-1.0	-52.09	316.02	0.17	-51.92
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004777397	0	38	-1.0	-47.29	305.30	1.98	-45.31
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004777398	0	37	-1.0	-52.22	322.25	0.94	-51.28
CCC1=NC(C(=O)[N-]S(=O)(=O)C(C)COC)=CS1	REAL250004777399	0	33	-1.0	-52.63	307.51	-0.31	-52.94
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004777400	0	41	-1.0	-47.07	316.87	2.55	-44.52
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004777401	0	41	-1.0	-45.64	326.45	2.69	-42.95
COCC(C)S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004777402	0	36	-1.0	-48.47	301.25	-0.08	-48.55
COCC(C)S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004777403	0	41	-1.0	-49.92	330.02	2.55	-47.37
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004777404	0	34	-1.0	-48.52	305.31	0.78	-47.74
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004777405	0	35	-1.0	-50.85	314.20	1.72	-49.13
COCC(C)S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004777406	0	37	-1.0	-45.90	309.95	1.74	-44.16
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004777407	0	31	-1.0	-46.26	274.10	0.39	-45.87
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004777408	0	39	-1.0	-49.99	315.97	2.64	-47.35
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004777409	0	41	-1.0	-48.04	328.51	2.66	-45.38
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777410	0	40	-1.0	-49.39	334.12	3.49	-45.90
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004777411	0	34	-1.0	-66.95	303.23	0.91	-66.04
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004777412	0	35	-1.0	-49.18	310.69	2.50	-46.68
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004777413	0	41	-1.0	-47.31	321.30	2.55	-44.76
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004777414	0	33	-1.0	-46.05	296.88	-0.04	-46.09
COCC(C)S(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004777415	0	35	-1.0	-49.86	301.39	0.50	-49.36
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004777416	0	41	-1.0	-46.68	328.08	2.88	-43.80
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004777417	0	30	-1.0	-44.71	285.86	-0.41	-45.12
COCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004777418	0	34	-1.0	-64.09	304.65	2.55	-61.54
CCOCCOCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777419	0	41	-1.0	-46.00	351.50	-0.69	-46.69
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004777420	0	31	-1.0	-47.99	278.99	0.64	-47.35
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004777421	0	39	-1.0	-51.63	329.32	0.76	-50.87
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004777422	0	33	-1.0	-41.63	286.16	0.30	-41.33
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004777423	0	38	-1.0	-51.93	316.26	-2.13	-54.06
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004777424	0	34	-1.0	-46.23	312.61	1.77	-44.46
COCC(C)S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004777425	0	33	-1.0	-49.56	286.56	0.19	-49.37
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004777426	0	34	-1.0	-48.59	294.92	1.20	-47.39
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004777427	0	35	-1.0	-42.59	312.76	1.88	-40.71
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004777428	0	38	-1.0	-51.36	322.16	3.41	-47.95
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004777429	0	31	-1.0	-47.66	298.06	-0.10	-47.76
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004777430	0	32	-1.0	-55.87	299.45	0.63	-55.24
COCC(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004777431	0	35	-1.0	-46.27	309.48	1.85	-44.42
C=C(C)CCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777432	0	37	-1.0	-45.71	317.89	1.77	-43.94
COCC(C)S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004777433	0	37	-1.0	-47.06	318.54	-0.74	-47.80
COCC(C)S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004777434	0	32	-1.0	-47.80	291.08	0.22	-47.58
COCC(C)S(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004777435	0	31	-1.0	-48.62	294.64	-0.28	-48.90
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004777436	0	41	-1.0	-44.33	329.04	0.40	-43.93
CCC(C(=O)[N-]S(=O)(=O)C(C)COC)C(C)C	REAL250004777437	0	39	-1.0	-44.75	310.90	2.16	-42.59
COCC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004777438	0	33	-1.0	-50.10	297.20	-1.25	-51.35
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777439	0	38	-1.0	-49.93	326.07	3.30	-46.63
COCC(C)S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004777440	0	32	-1.0	-48.57	301.98	-0.08	-48.65
COCC(C)S(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004777441	0	37	-1.0	-47.46	308.42	1.49	-45.97
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004777442	0	33	-1.0	-44.60	296.88	0.23	-44.37
COCC(C)S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004777443	0	36	-1.0	-48.56	304.57	-0.08	-48.64
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004777444	0	37	-1.0	-47.57	323.46	1.64	-45.93
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)COC)C=C(C)O1	REAL250004777445	0	37	-1.0	-49.99	322.26	1.71	-48.28
CCC1=CC(C(=O)[N-]S(=O)(=O)C(C)COC)=C(C)O1	REAL250004777446	0	37	-1.0	-49.20	322.26	1.72	-47.48
COCC(C)S(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004777447	0	35	-1.0	-44.16	296.59	-0.80	-44.96
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777448	0	45	-1.0	-45.68	352.94	2.79	-42.89
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)COC)OC=N1	REAL250004777449	0	33	-1.0	-47.49	294.72	-2.65	-50.14
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004777450	0	30	-1.0	-51.69	280.88	-0.98	-52.67
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004777451	0	40	-1.0	-48.23	323.14	1.71	-46.52
COCC(C)S(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004777452	0	37	-1.0	-44.85	319.80	1.38	-43.47
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004777453	0	31	-1.0	-47.38	274.11	0.39	-46.99
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004777454	0	36	-1.0	-47.64	316.75	0.84	-46.80
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004777455	0	37	-1.0	-48.47	301.46	1.27	-47.20
COCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004777456	0	39	-1.0	-51.22	328.69	-1.44	-52.66
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777457	0	35	-1.0	-55.71	305.50	0.62	-55.09
C#CC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCCC1	REAL250004777458	0	36	-1.0	-48.59	308.93	1.80	-46.79
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004777459	0	35	-1.0	-59.17	302.58	0.94	-58.23
COCC(C)S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004777460	0	34	-1.0	-43.84	303.12	-0.38	-44.22
COCC(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004777461	0	41	-1.0	-49.40	323.35	2.34	-47.06
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004777462	0	33	-1.0	-46.64	300.41	1.81	-44.83
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004777463	0	39	-1.0	-47.62	310.94	0.00	-47.62
CCC(CCOC)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777464	0	40	-1.0	-47.32	328.69	0.67	-46.65
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004777465	0	34	-1.0	-47.22	301.01	-0.50	-47.72
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004777466	0	34	-1.0	-43.56	305.23	0.52	-43.04
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)COC)N=CS1	REAL250004777467	0	33	-1.0	-52.14	302.36	-0.22	-52.36
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004777468	0	33	-1.0	-47.46	285.15	-0.31	-47.77
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C(C)COC)=N1	REAL250004777469	0	37	-1.0	-56.42	324.78	0.72	-55.70
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004777470	0	33	-1.0	-40.80	295.31	0.63	-40.17
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777471	0	35	-1.0	-51.59	302.87	2.21	-49.38
COCC(C)S(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004777472	0	37	-1.0	-50.43	314.93	1.51	-48.92
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004777473	0	35	-1.0	-41.72	305.80	1.72	-40.00
COCC(C)S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004777474	0	31	-1.0	-46.41	278.42	-4.16	-50.57
COCC(C)S(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004777475	0	37	-1.0	-46.10	307.72	-5.03	-51.13
COCC(C)S(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004777476	0	35	-1.0	-46.99	303.29	-2.45	-49.44
COCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004777477	0	36	-1.0	-44.59	318.35	1.96	-42.63
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004777478	0	39	-1.0	-47.09	322.44	0.16	-46.93
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004777479	0	37	-1.0	-54.82	319.49	1.41	-53.41
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C(C)COC)C1	REAL250004777480	0	43	-1.0	-47.62	340.71	2.58	-45.04
COCC(C)S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004777481	0	29	-1.0	-47.47	270.81	-1.79	-49.26
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004777482	0	41	-1.0	-48.46	329.25	2.58	-45.88
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004777483	0	37	-1.0	-54.20	323.76	1.57	-52.63
COCC(C)S(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004777484	0	37	-1.0	-45.69	313.78	1.79	-43.90
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004777485	0	34	-1.0	-53.10	301.00	0.00	-53.10
COCC(C)S(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004777486	0	36	-1.0	-47.74	319.01	0.79	-46.95
COCC(C)S(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004777487	0	34	-1.0	-54.36	309.87	0.10	-54.26
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004777488	0	36	-1.0	-42.95	305.60	0.51	-42.44
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CN=C(C)S1	REAL250004777489	0	33	-1.0	-46.67	307.46	-0.04	-46.71
CCCC(CC)CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777490	0	42	-1.0	-46.24	336.72	2.37	-43.87
COCC(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004777491	0	32	-1.0	-46.53	296.47	1.45	-45.08
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777492	0	36	-1.0	-42.06	325.00	-2.40	-44.46
COCC1=C(C(=O)[N-]S(=O)(=O)C(C)COC)OC=C1	REAL250004777493	0	35	-1.0	-48.77	312.79	-0.85	-49.62
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004777494	0	34	-1.0	-48.05	302.66	-1.08	-49.13
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004777495	0	33	-1.0	-46.66	292.44	-3.67	-50.33
COCC(C)S(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004777496	0	37	-1.0	-48.42	323.21	0.11	-48.31
COCC(C)S(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004777497	0	39	-1.0	-47.97	328.28	-0.49	-48.46
COCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004777498	0	31	-1.0	-48.84	288.70	-0.99	-49.83
COCC(C)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004777499	0	34	-1.0	-44.92	297.79	1.03	-43.89
COCC(C)S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004777500	0	34	-1.0	-44.74	300.04	1.41	-43.33
COCC(C)S(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004777501	0	29	-1.0	-49.62	286.39	-0.77	-50.39
COCC(C)S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004777502	0	30	-1.0	-45.55	273.14	-4.39	-49.94
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004777503	0	30	-1.0	-45.52	272.88	-4.34	-49.86
CCC(CC(=O)[N-]S(=O)(=O)C(C)COC)C1CC1	REAL250004777504	0	40	-1.0	-45.19	325.97	2.43	-42.76
COCC(C)S(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004777505	0	35	-1.0	-49.29	301.85	1.95	-47.34
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004777506	0	36	-1.0	-47.97	313.25	-2.61	-50.58
COCC(C)S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004777507	0	35	-1.0	-43.92	306.63	-0.18	-44.10
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004777508	0	35	-1.0	-48.15	310.70	-1.87	-50.02
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004777509	0	33	-1.0	-47.93	302.79	0.85	-47.08
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004777510	0	33	-1.0	-44.54	298.57	-2.79	-47.33
COCC(C)S(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004777511	0	40	-1.0	-45.25	330.68	2.36	-42.89
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004777512	0	39	-1.0	-50.55	323.13	0.37	-50.18
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004777513	0	38	-1.0	-48.05	323.15	3.03	-45.02
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004777514	0	34	-1.0	-43.95	293.56	0.93	-43.02
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004777515	0	40	-1.0	-48.47	323.40	2.01	-46.46
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)COC)C(C)=CO1	REAL250004777516	0	37	-1.0	-52.18	326.14	1.52	-50.66
COCC(C)S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004777517	0	41	-1.0	-50.37	324.30	2.47	-47.90
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777518	0	43	-1.0	-43.71	341.58	0.40	-43.31
CCSC(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777519	0	34	-1.0	-48.11	303.47	0.94	-47.17
COCC(C)S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004777520	0	36	-1.0	-49.89	305.50	-1.06	-50.95
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C(C)COC)C1	REAL250004777521	0	40	-1.0	-47.66	324.72	2.07	-45.59
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004777522	0	33	-1.0	-43.53	289.92	0.56	-42.97
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004777523	0	36	-1.0	-46.11	311.08	0.89	-45.22
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004777524	0	37	-1.0	-49.50	318.89	1.48	-48.02
COCC(C)S(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004777525	0	41	-1.0	-51.10	332.16	0.95	-50.15
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004777526	0	35	-1.0	-48.77	312.48	-0.10	-48.87
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004777527	0	30	-1.0	-43.12	281.52	-0.22	-43.34
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004777528	0	33	-1.0	-49.31	302.66	-0.82	-50.13
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004777529	0	30	-1.0	-38.76	285.81	-0.35	-39.11
COCC(C)S(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004777530	0	34	-1.0	-48.90	307.92	-0.41	-49.31
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@H]1C(=O)OC	REAL250004777531	0	37	-1.0	-56.94	325.77	0.93	-56.01
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004777532	0	38	-1.0	-47.98	322.81	3.08	-44.90
COCC(C)S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004777533	0	32	-1.0	-63.73	302.69	-0.30	-64.03
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004777534	0	36	-1.0	-53.48	314.20	1.25	-52.23
COCC(C)S(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004777535	0	39	-1.0	-45.59	317.75	0.20	-45.39
CCN1C=NC(C(=O)[N-]S(=O)(=O)C(C)COC)=N1	REAL250004777536	0	33	-1.0	-59.78	298.54	0.54	-59.24
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004777537	0	32	-1.0	-46.59	298.02	0.14	-46.45
COCC(C)S(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004777538	0	36	-1.0	-44.67	305.40	1.11	-43.56
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777539	0	31	-1.0	-43.77	291.82	0.90	-42.87
COCC(C)S(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004777540	0	40	-1.0	-46.83	324.88	2.26	-44.57
COCC(C)S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004777541	0	40	-1.0	-45.83	331.97	2.63	-43.20
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004777542	0	40	0.0	-51.67	321.86	1.33	-50.34
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004777542	1	40	0.0	-39.98	315.63	1.49	-38.49
COCC(C)S(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004777543	0	37	-1.0	-42.43	319.20	2.10	-40.33
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004777544	0	33	-1.0	-48.57	300.69	-1.32	-49.89
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777545	0	40	-1.0	-43.85	322.84	1.94	-41.91
CCC(CC(=O)[N-]S(=O)(=O)C(C)COC)OC	REAL250004777546	0	37	-1.0	-48.00	308.66	0.46	-47.54
CCC(CC(=O)[N-]S(=O)(=O)C(C)COC)C1CCC1	REAL250004777547	0	43	-1.0	-46.27	340.58	2.84	-43.43
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004777548	0	37	-1.0	-48.37	323.15	1.28	-47.09
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004777549	0	37	-1.0	-47.15	323.30	1.32	-45.83
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004777550	0	41	-1.0	-47.98	320.19	2.38	-45.60
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004777551	0	36	-1.0	-41.06	306.30	0.43	-40.63
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004777552	0	37	-1.0	-48.00	312.86	1.82	-46.18
CCCC1=C(C(=O)[N-]S(=O)(=O)C(C)COC)OC=N1	REAL250004777553	0	36	-1.0	-47.91	316.21	-1.87	-49.78
COCC(C)S(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004777554	0	36	-1.0	-53.23	311.86	0.72	-52.51
COCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004777555	0	34	-1.0	-56.89	302.16	-0.41	-57.30
COCC(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004777556	0	36	-1.0	-45.66	306.69	-0.55	-46.21
COCC(C)S(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004777557	0	39	-1.0	-50.68	312.70	0.17	-50.51
COCC(C)S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004777558	0	33	-1.0	-49.77	284.89	-1.05	-50.82
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004777559	0	35	-1.0	-46.53	294.71	1.44	-45.09
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004777560	0	33	-1.0	-46.46	291.39	0.15	-46.31
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004777561	0	33	-1.0	-56.58	298.45	0.05	-56.53
C#CCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCCC1	REAL250004777562	0	39	-1.0	-49.45	319.56	2.83	-46.62
COCC(C)S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004777563	0	34	-1.0	-43.35	304.18	2.12	-41.23
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004777564	0	37	-1.0	-51.73	325.45	1.56	-50.17
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777565	0	34	-1.0	-48.97	306.88	1.63	-47.34
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004777566	0	40	-1.0	-47.48	329.22	2.25	-45.23
COCC(C)S(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004777567	0	33	-1.0	-42.52	298.88	-2.56	-45.08
COCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004777568	0	33	-1.0	-59.57	300.06	-0.34	-59.91
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004777569	0	32	-1.0	-45.00	290.14	0.04	-44.96
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004777570	0	34	-1.0	-39.67	298.21	0.40	-39.27
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004777571	0	35	-1.0	-49.18	310.69	2.50	-46.68
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004777572	0	37	-1.0	-46.17	319.51	1.32	-44.85
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004777573	0	34	-1.0	-41.46	310.56	0.51	-40.95
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004777574	0	36	-1.0	-49.91	317.40	3.11	-46.80
COCC(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004777575	0	36	-1.0	-49.52	306.40	-0.47	-49.99
COCC(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004777576	0	39	-1.0	-48.55	323.62	1.06	-47.49
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004777577	0	34	-1.0	-43.85	294.72	1.02	-42.83
CCSCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777578	0	31	-1.0	-46.99	285.02	0.37	-46.62
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004777579	0	33	-1.0	-62.00	296.53	0.24	-61.76
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777580	0	43	-1.0	-46.34	343.82	3.08	-43.26
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004777581	0	35	-1.0	-50.95	297.84	0.31	-50.64
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004777582	0	33	-1.0	-53.49	298.24	2.61	-50.88
COCC(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004777583	0	39	-1.0	-45.34	322.74	0.43	-44.91
COCC(C)S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004777584	0	37	-1.0	-46.04	307.55	-0.09	-46.13
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)COC)=C1	REAL250004777585	0	33	-1.0	-52.15	305.38	2.63	-49.52
COCC(C)S(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004777586	0	39	-1.0	-46.12	312.41	0.03	-46.09
COCC(C)S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004777587	0	36	-1.0	-50.29	300.85	-0.43	-50.72
COCC(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004777588	0	39	-1.0	-46.62	322.18	0.08	-46.54
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004777589	0	35	-1.0	-46.99	305.94	1.78	-45.21
COCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004777590	0	35	-1.0	-43.52	306.65	1.15	-42.37
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004777592	0	40	-1.0	-47.97	339.09	3.17	-44.80
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004777593	0	38	-1.0	-46.49	312.35	2.20	-44.29
COCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004777594	0	37	-1.0	-44.62	316.74	1.76	-42.86
COCCOCC=CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777595	0	39	-1.0	-51.74	342.91	-1.07	-52.81
COCC(C)S(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004777596	0	38	-1.0	-46.66	315.35	2.11	-44.55
CC[C@H](CC(=O)[N-]S(=O)(=O)C(C)COC)C(C)C	REAL250004777597	0	42	-1.0	-45.93	328.85	2.02	-43.91
COCC(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004777598	0	34	-1.0	-46.50	310.14	1.68	-44.82
COCC(C)S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004777599	0	35	-1.0	-47.25	294.26	1.72	-45.53
CCC(C(=O)[N-]S(=O)(=O)C(C)COC)N1C=NC=N1	REAL250004777600	0	36	-1.0	-41.63	312.66	1.79	-39.84
C#CCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCOC1	REAL250004777601	0	37	-1.0	-46.45	310.40	0.17	-46.28
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004777602	0	36	-1.0	-49.71	310.90	-0.13	-49.84
CCC=CC=CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777603	0	35	-1.0	-48.20	310.34	1.86	-46.34
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004777604	0	34	-1.0	-48.77	305.52	1.19	-47.58
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777605	0	38	-1.0	-46.99	319.43	0.26	-46.73
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004777606	0	35	-1.0	-46.52	296.53	1.56	-44.96
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004777607	0	37	-1.0	-48.70	315.96	1.49	-47.21
COCC(C)S(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004777608	0	37	-1.0	-48.53	310.89	0.76	-47.77
COCC(C)S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004777609	0	36	-1.0	-46.65	311.58	1.51	-45.14
CCN1N=NC(C(=O)[N-]S(=O)(=O)C(C)COC)=C1C	REAL250004777610	0	36	-1.0	-51.55	315.89	-1.01	-52.56
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004777611	0	31	-1.0	-47.42	279.61	-1.47	-48.89
COCC(C)S(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004777612	0	32	-1.0	-48.10	291.38	-1.54	-49.64
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004777613	0	37	-1.0	-45.91	322.23	2.00	-43.91
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004777614	0	33	-1.0	-47.41	295.13	-1.69	-49.10
COCC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004777615	0	32	-1.0	-50.61	286.32	1.10	-49.51
COCC(C)S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004777616	0	29	-1.0	-49.46	276.03	-1.19	-50.65
COCC(C)S(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004777617	0	41	-1.0	-44.89	321.32	0.11	-44.78
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004777618	0	33	-1.0	-46.21	295.38	2.67	-43.54
COCC(C)S(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004777619	0	32	-1.0	-48.58	292.80	-1.92	-50.50
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004777620	0	34	-1.0	-52.32	305.56	1.75	-50.57
CCN1N=C(C(=O)[N-]S(=O)(=O)C(C)COC)C=C1C	REAL250004777621	0	37	-1.0	-57.54	323.37	0.42	-57.12
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004777622	0	38	-1.0	-46.81	312.38	2.33	-44.48
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777623	0	38	-1.0	-51.69	324.35	2.96	-48.73
COCC(C)S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004777624	0	33	-1.0	-48.01	285.43	-0.80	-48.81
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004777625	0	33	-1.0	-47.34	300.21	-0.10	-47.44
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004777626	0	41	-1.0	-46.84	337.17	2.96	-43.88
COCC(C)S(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004777627	0	35	-1.0	-50.34	314.22	-0.40	-50.74
C=CC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCC1	REAL250004777628	0	35	-1.0	-48.54	295.53	1.63	-46.91
COCC(C)S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004777629	0	36	-1.0	-46.26	300.54	-0.54	-46.80
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004777630	0	43	-1.0	-48.30	339.30	2.60	-45.70
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004777631	0	35	-1.0	-49.10	299.12	1.65	-47.45
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004777632	0	34	-1.0	-47.02	305.72	0.76	-46.26
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004777633	0	37	-1.0	-50.19	317.47	1.33	-48.86
COCC(C)S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004777634	0	29	-1.0	-47.32	269.35	-0.68	-48.00
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004777635	0	38	-1.0	-46.94	314.03	-0.37	-47.31
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004777636	0	35	-1.0	-47.54	294.01	1.53	-46.01
COCC(C)S(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004777637	0	37	-1.0	-42.73	308.15	-2.37	-45.10
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004777638	0	33	-1.0	-53.61	295.71	0.17	-53.44
COCC(C)S(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004777639	0	38	-1.0	-50.79	317.13	0.59	-50.20
COCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004777640	0	34	-1.0	-57.38	301.56	-0.46	-57.84
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C(C)COC)C2	REAL250004777641	0	39	-1.0	-46.68	329.89	2.68	-44.00
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004777642	0	35	-1.0	-50.98	299.57	1.48	-49.50
COCC(C)S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004777643	0	41	-1.0	-47.36	324.05	2.55	-44.81
CCCOCCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777644	0	40	-1.0	-47.15	339.01	0.65	-46.50
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004777645	0	32	-1.0	-45.69	294.89	0.81	-44.88
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004777646	0	45	-1.0	-45.45	345.98	2.46	-42.99
COCC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004777647	0	36	-1.0	-52.88	312.85	0.02	-52.86
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004777648	0	41	-1.0	-45.37	328.42	0.35	-45.02
COCC(C)S(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004777649	0	35	-1.0	-47.83	307.51	1.69	-46.14
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004777650	0	35	-1.0	-52.65	308.47	1.41	-51.24
COCC(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004777651	0	38	-1.0	-46.75	307.73	0.61	-46.14
COCC(C)S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004777652	0	35	-1.0	-55.90	302.35	1.09	-54.81
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004777653	0	33	-1.0	-48.85	298.34	0.12	-48.73
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004777654	0	38	-1.0	-46.60	320.77	2.50	-44.10
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004777655	0	37	-1.0	-48.13	323.68	0.10	-48.03
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004777656	0	42	-1.0	-46.64	336.05	2.25	-44.39
COCC(C)S(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004777657	0	38	-1.0	-46.61	315.93	1.85	-44.76
COCC(C)S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004777658	0	41	-1.0	-48.60	338.91	2.86	-45.74
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004777659	0	41	-1.0	-49.31	328.12	2.55	-46.76
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004777660	0	28	-1.0	-45.97	262.50	0.02	-45.95
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004777661	0	28	-1.0	-45.31	264.01	-0.02	-45.33
COCC(C)S(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004777662	0	39	-1.0	-48.09	323.19	0.20	-47.89
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004777663	0	34	-1.0	-54.03	302.46	2.03	-52.00
COCC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004777664	0	35	-1.0	-49.68	300.67	1.65	-48.03
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004777665	0	34	-1.0	-42.83	313.30	0.52	-42.31
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004777666	0	31	-1.0	-52.97	278.81	0.20	-52.77
COCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004777667	0	34	-1.0	-45.16	291.18	1.08	-44.08
COCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004777668	0	35	-1.0	-44.52	299.80	-0.91	-45.43
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C(C)COC)O1	REAL250004777669	0	41	-1.0	-51.60	335.35	1.55	-50.05
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004777670	0	39	-1.0	-51.11	323.51	1.23	-49.88
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004777671	0	38	-1.0	-48.88	322.94	2.24	-46.64
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004777672	0	33	-1.0	-44.49	299.79	-0.03	-44.52
COCC(C)S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004777673	0	33	-1.0	-45.46	284.95	-1.20	-46.66
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004777674	0	33	-1.0	-50.20	299.03	-2.31	-52.51
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004777675	0	34	-1.0	-45.94	304.49	1.38	-44.56
COCC(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004777676	0	38	-1.0	-42.75	311.95	-1.99	-44.74
COCC(C)S(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004777677	0	40	-1.0	-47.41	326.83	2.12	-45.29
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004777678	0	35	-1.0	-48.86	292.70	-1.01	-49.87
COCC(C)S(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004777679	0	41	-1.0	-46.62	336.52	0.54	-46.08
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004777680	0	39	-1.0	-47.31	320.16	1.25	-46.06
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004777681	0	36	-1.0	-43.13	318.33	-0.63	-43.76
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004777682	0	39	-1.0	-52.13	324.97	1.43	-50.70
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004777683	0	43	-1.0	-46.63	333.93	2.62	-44.01
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004777684	0	35	-1.0	-52.85	305.90	2.76	-50.09
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004777685	0	31	-1.0	-52.22	274.16	0.66	-51.56
COCC(C)S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004777686	0	33	-1.0	-56.21	300.52	2.44	-53.77
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004777687	0	31	-1.0	-43.41	296.09	-1.17	-44.58
COCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004777688	0	31	-1.0	-39.42	289.58	-0.47	-39.89
COCC(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004777689	0	39	-1.0	-46.84	319.04	0.17	-46.67
COCC(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004777690	0	37	-1.0	-47.43	316.76	1.07	-46.36
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004777691	0	36	-1.0	-49.29	307.32	0.71	-48.58
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004777692	0	41	-1.0	-47.61	337.29	3.02	-44.59
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004777693	0	38	-1.0	-47.98	310.72	1.89	-46.09
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004777694	0	36	-1.0	-51.14	311.60	0.71	-50.43
COCC(C)S(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004777695	0	38	-1.0	-44.48	322.96	2.01	-42.47
COCC(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004777696	0	38	-1.0	-49.74	312.88	2.37	-47.37
COCC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004777697	0	37	-1.0	-47.11	316.66	2.07	-45.04
COCC(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004777698	0	36	-1.0	-45.46	306.27	1.09	-44.37
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004777699	0	41	-1.0	-47.86	343.93	0.81	-47.05
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C(C)COC)=NO1	REAL250004777700	0	36	-1.0	-51.28	315.87	0.76	-50.52
COCC(C)S(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004777701	0	38	-1.0	-45.82	322.69	2.18	-43.64
COCC(C)S(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004777702	0	33	-1.0	-45.89	298.50	-0.89	-46.78
COCC(C)S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004777703	0	30	-1.0	-51.11	275.47	0.91	-50.20
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004777704	0	38	-1.0	-49.25	319.78	-2.61	-51.86
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)COC)C=CS1	REAL250004777705	0	34	-1.0	-48.73	307.94	1.76	-46.97
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004777706	0	40	0.0	-54.22	325.88	1.46	-52.76
COCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004777707	0	38	-1.0	-45.14	319.95	-0.18	-45.32
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004777708	0	36	-1.0	-46.17	304.14	0.84	-45.33
COCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004777709	0	36	-1.0	-43.05	313.87	1.69	-41.36
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004777710	0	29	-1.0	-44.97	265.37	-4.49	-49.46
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004777711	0	38	-1.0	-43.81	319.27	-2.19	-46.00
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004777712	0	36	-1.0	-47.47	307.90	-2.01	-49.48
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004777713	0	41	-1.0	-44.90	331.63	0.41	-44.49
COCC(C)S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004777714	0	28	-1.0	-45.52	277.92	-0.04	-45.56
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004777715	0	31	-1.0	-43.21	292.60	1.13	-42.08
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004777716	0	37	-1.0	-49.48	310.30	1.59	-47.89
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004777717	0	37	-1.0	-53.36	323.67	1.60	-51.76
COCC(C)S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004777718	0	36	-1.0	-49.22	298.32	1.94	-47.28
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004777719	0	35	-1.0	-48.11	302.75	1.72	-46.39
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004777720	0	35	-1.0	-57.63	306.47	1.45	-56.18
COCC(C)S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004777721	0	40	0.0	-62.96	342.97	1.71	-61.25
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)COC)C1	REAL250004777722	0	43	0.0	-49.02	339.27	2.02	-47.00
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)COC)C1	REAL250004777722	1	43	0.0	-49.02	339.27	2.02	-47.00
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004777723	0	38	-1.0	-48.81	328.66	3.35	-45.46
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004777724	0	30	-1.0	-47.57	277.50	-3.25	-50.82
CCCCCCOCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777725	0	41	-1.0	-49.00	342.71	1.84	-47.16
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C(Cl)O1	REAL250004777726	0	26	-1.0	-48.35	259.78	-0.59	-48.94
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004777727	0	33	-1.0	-55.85	296.31	-0.18	-56.03
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004777728	0	32	-1.0	-48.55	294.06	1.21	-47.34
O=C([N-]S(=O)(=O)C1CCOC1)C1CCOCC1	REAL250004777729	0	33	-1.0	-50.69	275.90	-1.38	-52.07
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C(F)C(F)=C1	REAL250004777730	0	29	-1.0	-44.79	272.46	0.99	-43.80
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777731	0	32	-1.0	-54.37	291.59	1.16	-53.21
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004777732	0	33	-1.0	-51.49	297.17	1.04	-50.45
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777733	0	30	-1.0	-52.93	281.15	1.28	-51.65
O=C(CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004777734	0	32	-1.0	-49.48	289.10	1.55	-47.93
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004777735	0	38	-1.0	-50.10	302.52	1.72	-48.38
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004777736	0	36	-1.0	-53.31	313.01	1.94	-51.37
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC(F)=CC(F)=C1	REAL250004777737	0	29	-1.0	-43.72	272.60	1.01	-42.71
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777738	0	36	-1.0	-54.71	311.01	0.83	-53.88
O=C(CN1CCSC1=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777739	0	31	-1.0	-54.28	286.03	-1.18	-55.46
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C(C)S1	REAL250004777740	0	32	-1.0	-53.35	291.47	1.30	-52.05
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004777741	0	35	-1.0	-50.86	304.09	2.15	-48.71
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1F	REAL250004777742	0	32	-1.0	-51.05	287.00	1.61	-49.44
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CC=C1C	REAL250004777743	0	36	-1.0	-54.48	309.83	0.93	-53.55
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004777744	0	32	-1.0	-48.96	287.41	-2.38	-51.34
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2CCC1C2	REAL250004777745	0	36	-1.0	-49.66	284.68	1.23	-48.43
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1Cl	REAL250004777746	0	29	-1.0	-54.22	272.83	1.36	-52.86
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C(F)C=C1	REAL250004777747	0	29	-1.0	-46.59	266.71	1.02	-45.57
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C(Cl)C=C1	REAL250004777748	0	29	-1.0	-46.82	277.03	1.47	-45.35
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CN=C1	REAL250004777749	0	28	-1.0	-51.39	255.28	-0.88	-52.27
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1CCOC1	REAL250004777750	0	29	-1.0	-47.14	272.91	0.65	-46.49
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)SC=C1	REAL250004777751	0	29	-1.0	-52.26	268.40	0.45	-51.81
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)S1	REAL250004777752	0	29	-1.0	-50.38	272.79	0.59	-49.79
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CC(Cl)=C1	REAL250004777753	0	29	-1.0	-52.22	277.04	1.41	-50.81
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1CCOC1	REAL250004777754	0	30	-1.0	-53.50	275.26	0.17	-53.33
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004777755	0	33	-1.0	-51.07	289.72	0.26	-50.81
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1F	REAL250004777756	0	29	-1.0	-58.91	264.86	0.95	-57.96
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004777757	0	29	-1.0	-52.29	260.31	0.95	-51.34
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004777758	0	35	-1.0	-46.96	303.54	2.26	-44.70
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCCC1	REAL250004777759	0	35	-1.0	-50.92	284.85	1.04	-49.88
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004777760	0	38	-1.0	-53.93	320.46	2.82	-51.11
O=C([N-]S(=O)(=O)C1CCOC1)C1=CSC=C1	REAL250004777761	0	26	-1.0	-53.60	251.47	-0.24	-53.84
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=CO1	REAL250004777762	0	29	-1.0	-52.94	261.05	-0.44	-53.38
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004777763	0	33	-1.0	-48.30	277.50	0.98	-47.32
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777764	0	36	-1.0	-56.64	315.37	0.62	-56.02
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777765	0	30	-1.0	-52.36	281.44	1.26	-51.10
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777766	0	38	-1.0	-50.04	325.48	2.94	-47.10
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777767	0	33	-1.0	-57.12	289.79	0.20	-56.92
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004777768	0	36	-1.0	-48.49	312.19	0.83	-47.66
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C2OCOC2=C1	REAL250004777769	0	32	-1.0	-52.76	286.33	-0.42	-53.18
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004777770	0	30	-1.0	-48.50	281.11	1.29	-47.21
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777771	0	32	-1.0	-53.44	276.36	1.51	-51.93
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777772	0	35	-1.0	-53.83	297.73	2.17	-51.66
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777773	0	35	-1.0	-55.88	303.11	2.22	-53.66
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004777774	0	38	-1.0	-46.84	307.84	1.85	-44.99
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004777775	0	36	-1.0	-53.04	311.57	1.15	-51.89
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CC(F)=C1	REAL250004777776	0	29	-1.0	-52.90	266.72	0.97	-51.93
O=C(CC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004777777	0	32	-1.0	-45.46	289.10	1.60	-43.86
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CS1	REAL250004777778	0	26	-1.0	-52.75	251.49	-0.18	-52.93
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C(F)C=C1F	REAL250004777779	0	29	-1.0	-52.15	271.25	1.02	-51.13
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)C=C1C	REAL250004777780	0	38	-1.0	-51.88	321.10	2.68	-49.20
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=NN1C	REAL250004777781	0	32	-1.0	-53.54	280.23	-0.97	-54.51
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777782	0	35	-1.0	-45.27	305.79	-0.72	-45.99
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004777783	0	31	-1.0	-57.58	277.75	-0.40	-57.98
O=C([N-]S(=O)(=O)C1CCOC1)C1=C2N=CC=CN2N=C1	REAL250004777784	0	31	-1.0	-67.13	284.01	-0.27	-67.40
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004777785	0	35	-1.0	-51.96	303.19	2.39	-49.57
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C(C)=C1	REAL250004777786	0	35	-1.0	-53.54	297.74	2.19	-51.35
O=C(CC1=CC=CC=C1F)[N-]S(=O)(=O)C1CCOC1	REAL250004777787	0	32	-1.0	-53.57	288.10	1.51	-52.06
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777788	0	36	-1.0	-53.57	311.67	1.99	-51.58
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777789	0	32	-1.0	-55.42	281.71	1.56	-53.86
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1C	REAL250004777790	0	35	-1.0	-56.02	298.68	2.10	-53.92
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777791	0	36	-1.0	-54.31	309.47	1.83	-52.48
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777792	0	36	-1.0	-52.75	312.19	0.77	-51.98
O=C(CCC1CCCCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004777793	0	41	-1.0	-49.40	324.86	2.45	-46.95
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CCOC2)S1	REAL250004777794	0	31	-1.0	-51.57	285.40	-0.75	-52.32
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004777795	0	29	-1.0	-50.08	264.18	-1.43	-51.51
O=C([N-]S(=O)(=O)C1CCOC1)C1CC=CCC1	REAL250004777796	0	33	-1.0	-47.33	276.43	0.94	-46.39
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C(C)O1	REAL250004777797	0	32	-1.0	-53.37	282.95	0.39	-52.98
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777798	0	36	-1.0	-53.33	310.16	2.53	-50.80
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777799	0	36	-1.0	-53.78	313.01	1.94	-51.84
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C(Cl)S1	REAL250004777800	0	26	-1.0	-44.96	267.97	0.42	-44.54
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777801	0	36	-1.0	-53.01	314.01	2.66	-50.35
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777802	0	35	-1.0	-50.80	299.83	2.01	-48.79
O=C(CN1C=CC=CC1=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777803	0	32	-1.0	-58.09	286.85	0.17	-57.92
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C2CCCC2=C1	REAL250004777804	0	36	-1.0	-56.20	305.87	2.80	-53.40
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004777805	0	36	-1.0	-54.57	315.37	0.63	-53.94
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004777806	0	33	-1.0	-53.46	294.79	-2.27	-55.73
N#CCSCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777807	0	27	-1.0	-49.63	266.02	-0.46	-50.09
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC2=CC=CC=C2O1	REAL250004777808	0	32	-1.0	-54.65	289.78	1.17	-53.48
CC(CC(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004777809	0	38	-1.0	-46.41	316.99	2.67	-43.74
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777810	0	30	-1.0	-55.47	264.37	0.74	-54.73
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004777811	0	36	-1.0	-52.93	314.01	2.67	-50.26
COC(=O)NCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777812	0	30	-1.0	-43.02	271.64	-4.43	-47.45
CSC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777813	0	29	-1.0	-48.63	263.65	-0.52	-49.15
CCSCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777814	0	32	-1.0	-44.44	288.34	0.60	-43.84
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004777815	0	32	-1.0	-51.08	285.59	0.38	-50.70
NC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777816	0	33	-1.0	-65.40	294.81	-2.32	-67.72
CN1CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1=O	REAL250004777817	0	36	-1.0	-47.49	301.01	-0.97	-48.46
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=CC1=O	REAL250004777818	0	32	-1.0	-48.22	285.11	-0.34	-48.56
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777819	0	36	-1.0	-52.80	308.18	0.76	-52.04
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=NN1C	REAL250004777820	0	35	-1.0	-54.03	302.59	-0.23	-54.26
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777821	0	32	-1.0	-45.54	284.29	-1.50	-47.04
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1CCOC1	REAL250004777822	0	36	-1.0	-51.48	300.59	-0.42	-51.90
O=C([N-]S(=O)(=O)C1CCOC1)C1COCCO1	REAL250004777823	0	31	-1.0	-48.43	267.52	-2.23	-50.66
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777824	0	31	-1.0	-44.58	276.25	0.16	-44.42
O=C(COC1CCCCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004777825	0	39	-1.0	-52.81	319.15	1.37	-51.44
COCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777826	0	32	-1.0	-48.09	277.31	-1.69	-49.78
CCOC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777827	0	32	-1.0	-49.85	276.94	-0.60	-50.45
CCOCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777828	0	35	-1.0	-48.07	299.16	-0.72	-48.79
CC(C)OCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777829	0	35	-1.0	-44.86	297.94	-0.74	-45.60
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777830	0	33	-1.0	-52.81	292.39	-1.53	-54.34
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777831	0	30	-1.0	-56.17	265.13	-0.68	-56.85
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C([N+](=O)[O-])N1	REAL250004777832	0	29	-1.0	-43.61	277.25	0.12	-43.49
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777833	0	33	-1.0	-50.50	295.26	-0.36	-50.86
O=C(COCC1CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004777834	0	33	-1.0	-52.71	288.92	0.29	-52.42
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004777835	0	32	-1.0	-54.82	281.70	1.58	-53.24
O=C(CC1CCCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004777836	0	35	-1.0	-47.85	285.87	1.14	-46.71
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777837	0	36	-1.0	-60.68	309.48	2.21	-58.47
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1C	REAL250004777838	0	35	-1.0	-54.04	293.18	2.05	-51.99
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004777839	0	29	-1.0	-48.79	272.67	0.42	-48.37
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777840	0	40	-1.0	-46.33	319.66	2.59	-43.74
N#CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777841	0	33	-1.0	-59.55	302.55	2.06	-57.49
CCC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004777842	0	38	-1.0	-51.59	319.17	2.67	-48.92
CCCCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777843	0	37	-1.0	-46.15	308.13	1.58	-44.57
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777844	0	36	-1.0	-49.41	315.63	-2.88	-52.29
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777845	0	32	-1.0	-53.94	282.93	-3.20	-57.14
O=C(CC1CCCO1)[N-]S(=O)(=O)C1CCOC1	REAL250004777846	0	33	-1.0	-52.34	278.24	-0.52	-52.86
COCCSCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777847	0	33	-1.0	-46.24	300.34	-1.13	-47.37
CCOC1CC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777848	0	33	-1.0	-56.44	286.27	0.38	-56.06
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777849	0	30	-1.0	-45.73	266.69	-0.51	-46.24
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777850	0	33	-1.0	-45.57	285.50	0.18	-45.39
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777851	0	36	-1.0	-47.35	309.69	0.73	-46.62
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777852	0	32	-1.0	-45.10	281.07	-3.01	-48.11
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004777853	0	29	-1.0	-51.28	264.11	-0.40	-51.68
O=C([N-]S(=O)(=O)C1CCOC1)C1(C2=CC=CC=C2)CC1	REAL250004777854	0	36	-1.0	-49.03	303.46	3.30	-45.73
C=CCSCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777855	0	30	-1.0	-47.69	279.48	0.36	-47.33
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)OC=C1	REAL250004777856	0	29	-1.0	-50.96	260.08	-0.58	-51.54
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2CCOC2)=C(C)O1	REAL250004777857	0	35	-1.0	-56.00	308.05	1.04	-54.96
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N1C	REAL250004777858	0	33	-1.0	-56.02	283.67	1.22	-54.80
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004777859	0	33	-1.0	-51.80	297.77	-1.34	-53.14
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777860	0	32	-1.0	-49.93	282.73	1.58	-48.35
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C2OCCC2=C1	REAL250004777861	0	34	-1.0	-53.65	296.19	0.74	-52.91
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC(C2CC2)=NN1	REAL250004777862	0	33	-1.0	-48.74	293.27	-0.72	-49.46
CC(CC(=O)[N-]S(=O)(=O)C1CCOC1)CC(C)(C)C	REAL250004777863	0	43	-1.0	-46.51	330.18	2.05	-44.46
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C(C)N1C	REAL250004777864	0	36	-1.0	-59.90	304.69	1.35	-58.55
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1CCOC1	REAL250004777865	0	32	-1.0	-49.49	284.83	0.39	-49.10
O=C(CCC1=CC=CS1)[N-]S(=O)(=O)C1CCOC1	REAL250004777866	0	32	-1.0	-48.83	294.30	1.37	-47.46
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777867	0	31	-1.0	-45.92	280.87	-0.37	-46.29
O=C(COCC1=CC=CC=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004777868	0	36	-1.0	-50.92	316.62	1.74	-49.18
O=C(COC1CCCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004777869	0	36	-1.0	-53.19	301.94	0.78	-52.41
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777870	0	35	-1.0	-44.82	301.66	-2.19	-47.01
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004777871	0	32	-1.0	-48.99	285.08	-0.55	-49.54
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777872	0	32	-1.0	-55.08	279.73	-1.46	-56.54
CC(C)SCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777873	0	32	-1.0	-48.03	284.94	0.43	-47.60
CCCCSCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777874	0	35	-1.0	-47.28	309.66	1.38	-45.90
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC(F)=CC=C1F	REAL250004777875	0	29	-1.0	-53.72	271.27	1.01	-52.71
CC1=CC(OCC(=O)[N-]S(=O)(=O)C2CCOC2)=NO1	REAL250004777876	0	32	-1.0	-54.39	291.43	-1.79	-56.18
NC(=O)NCCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777877	0	37	-1.0	-54.33	318.86	-4.42	-58.75
CSCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777878	0	29	-1.0	-44.13	266.87	-0.29	-44.42
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777879	0	35	-1.0	-48.37	301.53	0.91	-47.46
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777880	0	34	-1.0	-48.01	299.82	0.30	-47.71
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777881	0	38	-1.0	-44.16	319.54	-1.79	-45.95
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777882	0	34	-1.0	-49.01	302.89	0.40	-48.61
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CC2=CNN=C21	REAL250004777883	0	32	-1.0	-57.73	284.73	-0.33	-58.06
O=C([N-]S(=O)(=O)C1CCOC1)C1=C2NN=CC2=CC=C1	REAL250004777883	1	32	-1.0	-57.73	284.73	-0.33	-58.06
O=C([N-]S(=O)(=O)C1CCOC1)C1CC1(Cl)Cl	REAL250004777884	0	26	-1.0	-45.90	263.32	0.33	-45.57
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)S1	REAL250004777885	0	32	-1.0	-50.24	294.27	1.38	-48.86
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777886	0	36	-1.0	-60.42	309.03	1.95	-58.47
CCCCCCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777887	0	43	-1.0	-46.28	351.13	3.14	-43.14
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777888	0	33	-1.0	-60.19	287.64	1.29	-58.90
CCCCCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777889	0	40	-1.0	-46.16	329.63	2.36	-43.80
CC(C)(C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004777890	0	38	-1.0	-52.35	315.30	2.39	-49.96
COC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004777891	0	36	-1.0	-54.52	315.02	1.51	-53.01
O=C(CCCC1=CC=CC=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004777892	0	38	-1.0	-47.88	325.04	3.04	-44.84
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777893	0	35	-1.0	-48.56	303.67	-0.94	-49.50
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN2C=CC=CC2=N1	REAL250004777894	0	32	-1.0	-59.56	288.51	1.19	-58.37
CCCSCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777895	0	32	-1.0	-47.50	288.17	0.59	-46.91
CC(=CC(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250004777896	0	33	-1.0	-51.30	280.27	1.19	-50.11
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CC=N1	REAL250004777897	0	32	-1.0	-51.93	287.66	-2.40	-54.33
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=NC(Cl)=C1	REAL250004777898	0	28	-1.0	-48.13	272.34	-0.46	-48.59
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CN1	REAL250004777899	0	31	-1.0	-64.20	283.84	-4.61	-68.81
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CC2=C1OCO2	REAL250004777900	0	32	-1.0	-56.59	285.13	0.13	-56.46
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004777901	0	37	-1.0	-48.82	307.66	2.46	-46.36
CC(=CC(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004777902	0	36	-1.0	-48.45	311.97	2.72	-45.73
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004777903	0	33	-1.0	-50.07	277.57	1.06	-49.01
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777904	0	32	-1.0	-50.46	281.18	-0.37	-50.83
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777905	0	36	-1.0	-57.02	311.64	1.12	-55.90
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004777906	0	35	-1.0	-49.44	306.90	0.12	-49.32
O=C([N-]S(=O)(=O)C1CCOC1)C1=C(Cl)N=CS1	REAL250004777907	0	25	-1.0	-48.66	259.86	-1.64	-50.30
CCCCSC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777908	0	38	-1.0	-48.40	328.11	1.95	-46.45
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)C1CCOC1	REAL250004777909	0	31	-1.0	-46.98	288.34	-0.62	-47.60
CC(C)CCSCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777910	0	38	-1.0	-47.12	327.23	1.89	-45.23
CCOC(CC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777911	0	35	-1.0	-48.89	297.97	0.26	-48.63
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777912	0	38	-1.0	-50.22	318.54	0.88	-49.34
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777913	0	35	-1.0	-47.79	294.80	1.28	-46.51
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)S1	REAL250004777914	0	32	-1.0	-50.24	294.79	1.38	-48.86
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)SC=C1	REAL250004777915	0	32	-1.0	-52.53	288.88	1.17	-51.36
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777916	0	28	-1.0	-61.76	263.67	-4.42	-66.18
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CC2=C1CCC2	REAL250004777917	0	36	-1.0	-56.72	302.90	2.74	-53.98
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777918	0	36	-1.0	-53.57	309.14	0.98	-52.59
CC(CC(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250004777919	0	35	-1.0	-49.03	290.73	1.29	-47.74
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777920	0	41	-1.0	-47.42	312.40	1.95	-45.47
CC(C)OCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777921	0	32	-1.0	-49.49	276.99	-0.57	-50.06
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004777922	0	39	-1.0	-48.82	321.11	2.72	-46.10
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)S1	REAL250004777923	0	31	-1.0	-51.82	289.88	-0.57	-52.39
C=CCCOCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777924	0	33	-1.0	-48.83	291.03	0.06	-48.77
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C(=O)N1	REAL250004777925	0	32	-1.0	-66.90	284.50	-1.27	-68.17
COCCOCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777926	0	36	-1.0	-46.59	311.29	-2.23	-48.82
O=C([N-]S(=O)(=O)C1CCOC1)C1CNC(=O)C1	REAL250004777927	0	30	-1.0	-44.24	263.21	-3.87	-48.11
CCCOCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777928	0	32	-1.0	-49.15	278.21	-0.51	-49.66
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777929	0	38	-1.0	-49.72	319.93	0.97	-48.75
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777930	0	38	-1.0	-48.90	317.28	0.79	-48.11
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777931	0	41	-1.0	-49.66	337.50	1.49	-48.17
COCCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777932	0	35	-1.0	-45.88	298.81	-0.91	-46.79
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777933	0	36	-1.0	-49.37	311.25	0.75	-48.62
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1C1CC1	REAL250004777934	0	36	-1.0	-51.19	309.46	0.40	-50.79
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C2COCC2=C1	REAL250004777935	0	34	-1.0	-50.47	295.76	0.17	-50.30
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)S1	REAL250004777936	0	28	-1.0	-51.93	268.40	-1.33	-53.26
O=C(C=CC1=CSC=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004777937	0	29	-1.0	-55.27	279.03	-0.83	-56.10
CCC(OC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777938	0	32	-1.0	-49.69	271.74	-0.88	-50.57
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777939	0	29	-1.0	-49.65	259.24	-0.95	-50.60
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004777940	0	32	-1.0	-48.50	292.21	-4.05	-52.55
O=C([N-]S(=O)(=O)C1CCOC1)C1(C(F)(F)F)CC1	REAL250004777941	0	29	-1.0	-44.29	267.94	0.58	-43.71
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004777942	0	32	-1.0	-49.82	284.97	-0.75	-50.57
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777943	0	35	-1.0	-50.91	302.99	0.49	-50.42
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777944	0	35	-1.0	-51.09	304.09	2.15	-48.94
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCCCC1	REAL250004777945	0	38	-1.0	-48.61	295.92	1.59	-47.02
COC(C)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777946	0	32	-1.0	-48.21	274.95	-0.98	-49.19
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004777947	0	33	-1.0	-47.14	303.54	1.87	-45.27
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CC(F)=C1F	REAL250004777948	0	29	-1.0	-54.78	270.62	0.99	-53.79
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCOCC1	REAL250004777949	0	36	-1.0	-46.73	289.43	-1.01	-47.74
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004777950	0	41	-1.0	-49.82	323.36	2.33	-47.49
CCCC(C)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777951	0	37	-1.0	-46.00	300.09	1.23	-44.77
CCSC(C(=O)[N-]S(=O)(=O)C1CCOC1)C(C)C	REAL250004777952	0	38	-1.0	-49.21	318.42	1.78	-47.43
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777953	0	40	-1.0	-46.08	317.24	1.73	-44.35
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777954	0	32	-1.0	-58.96	286.26	1.61	-57.35
O=C(CCN1CCCC1=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777955	0	36	-1.0	-53.67	308.20	-0.47	-54.14
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004777956	0	38	-1.0	-51.48	320.87	2.63	-48.85
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCOC1	REAL250004777957	0	33	-1.0	-45.69	275.59	-1.34	-47.03
O=C([N-]S(=O)(=O)C1CCOC1)C1=CSC=N1	REAL250004777958	0	25	-1.0	-52.95	245.48	-2.31	-55.26
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)C1CCOC1	REAL250004777959	0	39	-1.0	-48.35	306.83	2.01	-46.34
O=C(CCCN1C=CC=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004777960	0	35	-1.0	-56.46	306.58	0.24	-56.22
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777961	0	39	-1.0	-54.66	332.42	-0.38	-55.04
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=CO1	REAL250004777962	0	28	-1.0	-54.30	255.55	-3.91	-58.21
COC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)SC=C1	REAL250004777963	0	30	-1.0	-60.92	279.69	0.03	-60.89
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004777964	0	38	-1.0	-48.71	320.48	2.65	-46.06
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004777965	0	35	-1.0	-48.78	284.27	0.94	-47.84
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C1=O	REAL250004777966	0	32	-1.0	-69.63	283.27	0.02	-69.61
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC2=CC=CC=C21	REAL250004777967	0	36	-1.0	-48.69	304.77	2.55	-46.14
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777968	0	33	-1.0	-49.55	293.77	-3.80	-53.35
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777969	0	38	-1.0	-49.97	319.45	2.75	-47.22
COC(=O)NCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777970	0	36	-1.0	-47.11	315.27	-3.01	-50.12
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004777971	0	36	-1.0	-50.54	298.57	1.69	-48.85
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777972	0	40	-1.0	-46.64	320.37	1.71	-44.93
CCC(CC(=O)[N-]S(=O)(=O)C1CCOC1)C(C)C	REAL250004777973	0	40	-1.0	-46.67	310.34	1.43	-45.24
COCC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777974	0	32	-1.0	-44.74	275.52	-1.77	-46.51
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CC=C1F	REAL250004777975	0	32	-1.0	-49.53	286.99	1.60	-47.93
O=C(COCC1CCCO1)[N-]S(=O)(=O)C1CCOC1	REAL250004777976	0	37	-1.0	-57.63	314.32	-0.83	-58.46
O=C([N-]S(=O)(=O)C1CCOC1)C1=COC2=CC=CC=C12	REAL250004777977	0	32	-1.0	-54.62	287.89	1.10	-53.52
O=C([N-]S(=O)(=O)C1CCOC1)C1COC2=CC=CC=C21	REAL250004777978	0	34	-1.0	-47.96	294.47	0.45	-47.51
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004777979	0	37	-1.0	-52.05	310.73	0.00	-52.05
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777980	0	34	-1.0	-60.55	307.27	-3.22	-63.77
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777981	0	32	-1.0	-54.58	282.84	-0.84	-55.42
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004777982	0	30	-1.0	-48.83	285.57	-0.05	-48.88
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777983	0	38	-1.0	-50.15	320.48	2.77	-47.38
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004777984	0	32	-1.0	-53.08	286.23	-0.54	-53.62
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004777985	0	31	-1.0	-43.90	281.78	-4.43	-48.33
CCCCOCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777986	0	35	-1.0	-48.95	299.71	0.28	-48.67
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN2C=NN=C2C=C1	REAL250004777987	0	31	-1.0	-47.30	281.31	2.18	-45.12
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004777988	0	36	-1.0	-46.93	302.55	-1.48	-48.41
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004777989	0	36	-1.0	-45.79	293.05	-0.69	-46.48
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004777990	0	31	-1.0	-51.43	288.38	-0.70	-52.13
CSCC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777991	0	32	-1.0	-44.65	285.28	0.27	-44.38
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777992	0	38	-1.0	-57.27	324.74	-1.59	-58.86
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C(C)=C1	REAL250004777993	0	36	-1.0	-52.09	305.74	0.81	-51.28
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2=CC=CC=C21	REAL250004777994	0	33	-1.0	-49.19	287.40	2.03	-47.16
CC1CCCC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004777995	0	38	-1.0	-48.11	305.41	1.65	-46.46
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=CO1	REAL250004777996	0	34	-1.0	-55.48	297.04	-2.50	-57.98
O=C(COC1CCOCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004777997	0	37	-1.0	-53.48	310.34	-1.02	-54.50
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004777998	0	43	-1.0	-47.21	339.62	2.62	-44.59
O=C([N-]S(=O)(=O)C1CCOC1)C1CCSCC1	REAL250004777999	0	33	-1.0	-48.05	284.24	0.78	-47.27
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778000	0	35	-1.0	-60.03	304.16	-0.08	-60.11
CC1CCC(CC(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778001	0	41	-1.0	-47.17	315.79	2.10	-45.07
CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C(C)(C)C	REAL250004778002	0	37	-1.0	-45.41	288.61	0.62	-44.79
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778003	0	41	-1.0	-47.79	324.66	2.35	-45.44
O=C(CCC1CCCCO1)[N-]S(=O)(=O)C1CCOC1	REAL250004778004	0	39	-1.0	-48.66	318.69	0.47	-48.19
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778005	0	36	-1.0	-46.48	307.34	0.13	-46.35
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778006	0	39	-1.0	-53.55	318.95	1.33	-52.22
COC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778007	0	32	-1.0	-50.86	268.59	-1.11	-51.97
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2CCC1O2	REAL250004778008	0	34	-1.0	-52.24	280.46	-1.04	-53.28
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=NN1C	REAL250004778009	0	31	-1.0	-55.04	276.23	-2.42	-57.46
CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CS1	REAL250004778010	0	32	-1.0	-50.00	291.59	1.20	-48.80
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778011	0	37	-1.0	-46.72	298.87	0.93	-45.79
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778012	0	38	-1.0	-51.65	321.01	2.64	-49.01
CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CSC=C1	REAL250004778013	0	32	-1.0	-46.84	290.13	1.01	-45.83
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=CO1	REAL250004778014	0	31	-1.0	-54.88	277.03	-3.13	-58.01
CCCCSCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778015	0	38	-1.0	-44.07	331.34	2.17	-41.90
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778016	0	39	-1.0	-51.53	319.78	2.39	-49.14
CSCCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778017	0	35	-1.0	-45.56	309.87	1.26	-44.30
O=C(CC1CCOC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778018	0	33	-1.0	-46.49	276.36	-1.50	-47.99
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778019	0	38	-1.0	-51.15	299.16	1.45	-49.70
O=C([N-]S(=O)(=O)C1CCOC1)C1=C2C=CC=CN2N=C1	REAL250004778020	0	32	-1.0	-60.65	287.18	0.56	-60.09
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCCCCC1	REAL250004778021	0	41	-1.0	-48.49	305.86	1.91	-46.58
CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CO1	REAL250004778022	0	32	-1.0	-53.10	283.52	0.68	-52.42
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778023	0	32	-1.0	-50.87	288.12	1.63	-49.24
CC1CCC(CCC(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004778024	0	39	-1.0	-49.23	321.85	0.42	-48.81
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778025	0	37	-1.0	-44.75	289.56	0.75	-44.00
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778026	0	43	-1.0	-47.05	346.80	2.87	-44.18
O=C(CCC1CCOCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778027	0	39	-1.0	-50.21	316.00	0.06	-50.15
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004778028	0	35	-1.0	-54.47	305.45	1.49	-52.98
O=C(CCCC1CCCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778029	0	41	-1.0	-49.48	330.78	2.67	-46.81
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1C1CC1	REAL250004778030	0	36	-1.0	-58.09	313.90	0.52	-57.57
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778031	0	31	-1.0	-47.72	270.99	-0.28	-48.00
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778032	0	43	-1.0	-45.80	343.09	2.79	-43.01
CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCCC1	REAL250004778033	0	38	-1.0	-51.10	304.56	1.64	-49.46
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C(F)=C1	REAL250004778034	0	32	-1.0	-58.74	286.25	1.62	-57.12
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778035	0	29	-1.0	-52.53	268.36	0.40	-52.13
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)S1	REAL250004778036	0	27	-1.0	-43.56	272.57	0.38	-43.18
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004778037	0	32	-1.0	-51.76	282.00	0.24	-51.52
O=C(CCC1CCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778038	0	35	-1.0	-49.63	292.41	1.34	-48.29
C=CCOCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778039	0	36	-1.0	-48.17	312.07	-0.15	-48.32
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1CCOC1	REAL250004778040	0	28	-1.0	-41.40	261.77	-0.37	-41.77
O=C(CC1CCCCCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778041	0	41	-1.0	-49.97	314.24	2.10	-47.87
CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CN(C)N=C1	REAL250004778042	0	35	-1.0	-54.83	304.40	-0.19	-55.02
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778043	0	43	-1.0	-48.11	341.29	2.49	-45.62
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778044	0	32	-1.0	-50.30	284.82	0.23	-50.07
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778045	0	40	-1.0	-46.60	310.18	1.45	-45.15
O=C(CCC1CCCOC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778046	0	39	-1.0	-49.04	315.92	0.07	-48.97
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778047	0	31	-1.0	-53.16	271.65	-0.40	-53.56
CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004778048	0	35	-1.0	-49.80	287.96	0.92	-48.88
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CCOC2)C1(C)C	REAL250004778049	0	38	-1.0	-48.78	304.68	1.59	-47.19
CCOCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778050	0	32	-1.0	-44.56	277.67	-1.49	-46.05
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778051	0	36	-1.0	-48.96	299.37	-0.70	-49.66
N#CC1=CSC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778052	0	27	-1.0	-50.22	272.43	0.21	-50.01
COC1=CSC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778053	0	30	-1.0	-52.81	281.99	-0.85	-53.66
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778054	0	43	-1.0	-46.18	347.20	2.87	-43.31
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004778055	0	35	-1.0	-49.83	306.75	1.21	-48.62
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778056	0	32	-1.0	-54.33	288.33	-2.49	-56.82
O=C(COC1CCOC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778057	0	34	-1.0	-55.56	292.70	-1.84	-57.40
O=C([N-]S(=O)(=O)C1CCOC1)C1CC12CCCC2	REAL250004778058	0	36	-1.0	-49.10	295.15	1.73	-47.37
O=C([N-]S(=O)(=O)C1CCOC1)C1CC(F)(F)C1	REAL250004778059	0	29	-1.0	-45.34	262.66	-0.05	-45.39
CCCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778060	0	35	-1.0	-49.98	296.88	1.26	-48.72
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778061	0	40	-1.0	-49.54	308.67	1.12	-48.42
COCCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004778062	0	39	-1.0	-49.72	321.78	-0.03	-49.75
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778063	0	30	-1.0	-59.04	269.47	0.42	-58.62
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1CCOC1	REAL250004778064	0	36	-1.0	-53.39	296.79	0.35	-53.04
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCO1	REAL250004778065	0	33	-1.0	-52.88	277.38	-1.35	-54.23
CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)COC1	REAL250004778066	0	33	-1.0	-48.39	277.61	-1.59	-49.98
COCC(C)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778067	0	35	-1.0	-47.25	293.30	-1.08	-48.33
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778068	0	35	-1.0	-50.62	300.95	0.66	-49.96
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778069	0	31	-1.0	-50.54	277.52	-0.31	-50.85
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778070	0	41	-1.0	-51.01	318.81	1.92	-49.09
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778071	0	35	-1.0	-52.95	294.87	2.21	-50.74
O=C([N-]S(=O)(=O)C1CCOC1)C1CCNC(=O)C1	REAL250004778072	0	33	-1.0	-47.68	281.69	-2.89	-50.57
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778073	0	33	-1.0	-46.42	295.66	-2.13	-48.55
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778074	0	31	-1.0	-51.02	271.57	-0.30	-51.32
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778075	0	35	-1.0	-51.63	286.87	1.02	-50.61
O=C([N-]S(=O)(=O)C1CCOC1)C1CC12CCC2	REAL250004778076	0	33	-1.0	-49.02	279.97	1.19	-47.83
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778077	0	37	-1.0	-57.57	316.27	0.83	-56.74
CCC(CC)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778078	0	37	-1.0	-46.64	292.73	0.98	-45.66
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN=CC(F)=C1	REAL250004778079	0	28	-1.0	-47.16	261.70	-0.83	-47.99
CCCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004778080	0	38	-1.0	-50.41	309.95	1.62	-48.79
CCC(=CC(=O)[N-]S(=O)(=O)C1CCOC1)CC	REAL250004778081	0	35	-1.0	-47.66	291.91	1.20	-46.46
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778082	0	31	-1.0	-51.79	276.73	-0.24	-52.03
CC1CCC(CC(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778083	0	38	-1.0	-49.91	306.42	1.71	-48.20
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778084	0	36	-1.0	-52.35	297.98	1.69	-50.66
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778085	0	35	-1.0	-50.02	288.29	0.86	-49.16
O=C([N-]S(=O)(=O)C1CCOC1)C1CCSC1	REAL250004778086	0	30	-1.0	-43.71	265.52	0.13	-43.58
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1CCOC1	REAL250004778087	0	31	-1.0	-55.03	278.69	-0.71	-55.74
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778087	1	31	-1.0	-55.03	278.69	-0.71	-55.74
O=C(CC1CCSCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778088	0	36	-1.0	-44.94	301.85	1.38	-43.56
CCOC(CC(=O)[N-]S(=O)(=O)C1CCOC1)C(C)C	REAL250004778089	0	41	-1.0	-49.18	330.73	1.13	-48.05
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778090	0	32	-1.0	-55.36	284.26	0.23	-55.13
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778091	0	34	-1.0	-44.33	293.94	-0.22	-44.55
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778092	0	36	-1.0	-46.34	306.33	1.99	-44.35
CSC=CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778093	0	27	-1.0	-47.56	257.79	-0.62	-48.18
CCC1CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004778094	0	36	-1.0	-52.16	300.55	0.53	-51.63
CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004778095	0	38	-1.0	-47.94	299.15	2.17	-45.77
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004778096	0	41	-1.0	-48.14	318.74	2.49	-45.65
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1F	REAL250004778097	0	32	-1.0	-59.82	285.16	1.58	-58.24
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778098	0	34	-1.0	-55.93	290.34	0.33	-55.60
O=C([N-]S(=O)(=O)C1CCOC1)C(C1CC1)C1CC1	REAL250004778099	0	36	-1.0	-46.35	300.49	2.50	-43.85
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778100	0	36	-1.0	-50.35	316.99	0.51	-49.84
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=C1	REAL250004778101	0	31	-1.0	-53.78	277.06	-0.38	-54.16
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004778102	0	32	-1.0	-52.74	285.35	0.44	-52.30
CCCC(C(=O)[N-]S(=O)(=O)C1CCOC1)C(C)C	REAL250004778103	0	40	-1.0	-47.01	313.47	2.15	-44.86
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778104	0	36	-1.0	-55.77	304.90	2.23	-53.54
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778105	0	32	-1.0	-58.25	285.32	-1.30	-59.55
CN(CC(=O)[N-]S(=O)(=O)C1CCOC1)C(=O)C1CC1	REAL250004778106	0	36	-1.0	-59.09	310.99	0.08	-59.01
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778107	0	40	-1.0	-46.52	319.66	2.57	-43.95
CC1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CCCCC1	REAL250004778108	0	41	-1.0	-45.64	309.93	1.89	-43.75
O=C([N-]S(=O)(=O)C1CCOC1)C1SCCS1	REAL250004778109	0	28	-1.0	-49.64	267.58	0.33	-49.31
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778110	0	35	-1.0	-45.34	294.17	-1.12	-46.46
CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCOCC1	REAL250004778111	0	39	-1.0	-46.39	309.55	-0.23	-46.62
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1CCOC1	REAL250004778112	0	29	-1.0	-51.65	263.43	-0.39	-52.04
O=C([N-]S(=O)(=O)C1CCOC1)C1CSCCS1	REAL250004778113	0	31	-1.0	-47.41	286.23	0.54	-46.87
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778114	0	35	-1.0	-46.68	307.33	1.13	-45.55
CSC(C)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778115	0	32	-1.0	-48.45	282.70	0.25	-48.20
COCCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778116	0	36	-1.0	-48.62	308.87	-0.46	-49.08
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=N1	REAL250004778117	0	34	-1.0	-50.79	302.20	-1.30	-52.09
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778118	0	32	-1.0	-47.84	282.74	1.58	-46.26
CCC(SC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778119	0	32	-1.0	-49.01	282.01	0.41	-48.60
CC1(OCC(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004778120	0	36	-1.0	-53.72	299.86	0.52	-53.20
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCCO1	REAL250004778121	0	33	-1.0	-50.94	276.57	-0.24	-51.18
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004778122	0	33	-1.0	-53.47	278.95	1.07	-52.40
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004778123	0	30	-1.0	-46.07	280.83	-4.37	-50.44
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004778124	0	37	-1.0	-51.05	315.39	0.93	-50.12
CCC(C)OCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778125	0	35	-1.0	-49.77	297.75	0.24	-49.53
O=C([N-]S(=O)(=O)C1CCOC1)C1=C2CCCCN2N=C1	REAL250004778126	0	36	-1.0	-51.97	303.20	0.17	-51.80
CC1=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C(C)S1	REAL250004778127	0	31	-1.0	-53.07	284.47	-0.84	-53.91
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)SC=N1	REAL250004778128	0	31	-1.0	-50.64	284.94	-0.75	-51.39
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778129	0	34	-1.0	-64.79	301.56	1.30	-63.49
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004778130	0	34	-1.0	-52.72	300.82	1.34	-51.38
O=C([N-]S(=O)(=O)C1CCOC1)C12CCC(CC1)C2	REAL250004778131	0	36	-1.0	-50.15	290.94	1.31	-48.84
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778132	0	35	-1.0	-52.51	305.33	0.75	-51.76
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=NC(C2CC2)=C1	REAL250004778133	0	35	-1.0	-51.48	305.23	1.15	-50.33
CO[C@@H](C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004778134	0	36	-1.0	-51.77	314.30	1.51	-50.26
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCCS1	REAL250004778135	0	33	-1.0	-49.85	285.24	0.78	-49.07
CC1CCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778136	0	35	-1.0	-48.25	286.93	0.97	-47.28
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778137	0	43	-1.0	-46.18	343.93	2.74	-43.44
COCCCOCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778138	0	36	-1.0	-50.80	311.89	-1.43	-52.23
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778139	0	43	-1.0	-47.55	342.74	2.79	-44.76
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CC(Cl)=N1	REAL250004778140	0	28	-1.0	-53.53	273.01	-0.58	-54.11
CC1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1=O	REAL250004778141	0	37	-1.0	-46.76	306.92	0.80	-45.96
O=C([N-]S(=O)(=O)C1CCOC1)C1=NN(C(F)F)C=C1	REAL250004778142	0	29	-1.0	-54.06	276.07	-1.30	-55.36
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778143	0	35	-1.0	-50.01	291.02	-0.18	-50.19
COCCCC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778144	0	38	-1.0	-46.44	315.98	-0.40	-46.84
CN(CC(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004778145	0	37	-1.0	-49.41	312.70	1.70	-47.71
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CC(=O)N1	REAL250004778146	0	32	-1.0	-58.56	286.74	-1.62	-60.18
CC(C)(C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CN=C1	REAL250004778147	0	37	-1.0	-50.39	310.39	0.60	-49.79
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778148	0	43	-1.0	-46.97	335.68	2.51	-44.46
O=C(CCCC(F)(F)F)[N-]S(=O)(=O)C1CCOC1	REAL250004778149	0	31	-1.0	-46.71	283.27	0.40	-46.31
CCCC(=CC(=O)[N-]S(=O)(=O)C1CCOC1)CCC	REAL250004778150	0	41	-1.0	-47.85	334.91	2.75	-45.10
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778151	0	37	-1.0	-48.11	306.22	0.64	-47.47
O=C(C=C1CCSCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778152	0	34	-1.0	-48.79	293.54	1.16	-47.63
CSC(C)CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778153	0	35	-1.0	-47.64	304.61	1.02	-46.62
C#CCCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778154	0	33	-1.0	-46.27	292.42	1.32	-44.95
COCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778155	0	33	-1.0	-51.23	283.47	-0.26	-51.49
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C(C)=N1	REAL250004778156	0	33	-1.0	-46.73	288.51	-0.56	-47.29
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)OC=N1	REAL250004778157	0	28	-1.0	-50.88	255.41	-3.93	-54.81
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004778158	0	31	-1.0	-48.77	276.87	-3.21	-51.98
CN1C=NN(CC(=O)[N-]S(=O)(=O)C2CCOC2)C1=O	REAL250004778159	0	32	-1.0	-61.19	291.29	0.00	-61.19
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778160	0	38	-1.0	-51.54	316.77	2.51	-49.03
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778161	0	35	-1.0	-54.88	304.32	-0.13	-55.01
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778162	0	25	-1.0	-40.31	253.97	-0.36	-40.67
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778163	0	36	-1.0	-57.49	313.03	-1.27	-58.76
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778164	0	34	-1.0	-49.44	298.91	0.49	-48.95
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778165	0	37	-1.0	-53.86	316.09	1.37	-52.49
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778166	0	41	-1.0	-49.34	318.83	1.96	-47.38
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC2=CN=CN2C=C1	REAL250004778167	0	33	0.0	-67.21	291.00	2.79	-64.42
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC2=C[NH+]=CN2C=C1	REAL250004778167	1	33	0.0	-67.21	291.00	2.79	-64.42
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778168	0	33	-1.0	-43.77	292.19	-3.53	-47.30
CC(C(=O)[N-]S(=O)(=O)C1CCOC1)=C1CCCC1	REAL250004778169	0	36	-1.0	-53.63	295.52	1.85	-51.78
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778170	0	34	-1.0	-48.52	298.95	0.51	-48.01
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778171	0	34	-1.0	-52.55	298.27	0.51	-52.04
C#CCOCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778172	0	31	-1.0	-45.35	283.45	-0.94	-46.29
C=C(C)C(CC(=O)[N-]S(=O)(=O)C1CCOC1)OCC	REAL250004778173	0	39	-1.0	-48.65	329.79	1.16	-47.49
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778174	0	40	-1.0	-46.94	308.80	1.42	-45.52
CC1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)CCO1	REAL250004778175	0	36	-1.0	-46.63	290.75	-0.75	-47.38
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778176	0	35	-1.0	-48.10	285.85	0.97	-47.13
CC1=C(C=CC(=O)[N-]S(=O)(=O)C2CCOC2)C=NN1C	REAL250004778177	0	36	-1.0	-56.09	314.42	0.26	-55.83
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004778178	0	36	-1.0	-51.29	318.65	1.82	-49.47
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=[N+]([O-])C=C1	REAL250004778179	0	29	-1.0	-47.76	267.72	-0.45	-48.21
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CC=N1	REAL250004778180	0	36	-1.0	-53.02	309.26	0.72	-52.30
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C2N=CNC2=N1	REAL250004778181	0	31	-1.0	-45.74	280.72	-0.13	-45.87
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C2N=CN=C2N1	REAL250004778181	1	31	-1.0	-45.74	280.72	-0.13	-45.87
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC2=NNN=C2N=C1	REAL250004778182	0	30	-1.0	-44.94	274.66	-2.57	-47.51
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN=CN=C1	REAL250004778183	0	27	-1.0	-46.64	250.21	-1.09	-47.73
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778184	0	37	-1.0	-48.89	292.73	0.64	-48.25
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=C1	REAL250004778185	0	36	-1.0	-55.50	307.14	-0.65	-56.15
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=C1C	REAL250004778186	0	36	-1.0	-51.53	305.54	-1.18	-52.71
O=C([N-]S(=O)(=O)C1CCOC1)C1CC12CCOC2	REAL250004778187	0	34	-1.0	-49.29	286.61	-0.82	-50.11
O=C([N-]S(=O)(=O)C1CCOC1)C1=CCOCC1	REAL250004778188	0	31	-1.0	-50.01	267.38	-1.26	-51.27
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004778189	0	38	-1.0	-48.23	325.57	2.97	-45.26
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778190	0	32	-1.0	-46.52	285.47	0.21	-46.31
CC#CCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778191	0	33	-1.0	-48.90	292.74	1.50	-47.40
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCOC1	REAL250004778192	0	33	-1.0	-48.12	276.25	-1.73	-49.85
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778193	0	43	-1.0	-47.47	337.54	2.23	-45.24
O=C([N-]S(=O)(=O)C1CCOC1)C1C=CCCC1	REAL250004778194	0	33	-1.0	-47.83	276.05	0.94	-46.89
O=C(CN1CCOCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778195	0	35	-1.0	-46.43	288.63	-3.58	-50.01
CCC(C(=O)[N-]S(=O)(=O)C1CCOC1)[NH+](CC)CC	REAL250004778196	0	43	0.0	-36.55	320.32	1.18	-35.37
COC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004778197	0	33	-1.0	-47.34	277.02	-1.28	-48.62
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CO1	REAL250004778198	0	30	-1.0	-56.79	281.20	-4.37	-61.16
N#CC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C2	REAL250004778199	0	37	-1.0	-57.29	317.79	1.92	-55.37
CC(=O)NCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778200	0	29	-1.0	-44.43	260.51	-3.83	-48.26
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C2C=CNC2=N1	REAL250004778201	0	32	-1.0	-59.75	287.37	0.06	-59.69
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCCCC1	REAL250004778202	0	41	-1.0	-45.04	300.36	2.22	-42.82
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778203	0	28	-1.0	-46.59	262.40	-0.98	-47.57
CCC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=NN1C	REAL250004778204	0	35	-1.0	-57.69	305.00	-0.24	-57.93
CN1CCOCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778205	0	35	-1.0	-46.77	289.07	-3.81	-50.58
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCOC1	REAL250004778206	0	36	-1.0	-53.45	290.93	-0.86	-54.31
C#CCCCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778207	0	36	-1.0	-48.03	313.91	2.10	-45.93
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778208	0	41	-1.0	-49.03	319.48	2.05	-46.98
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778209	0	38	-1.0	-48.79	306.90	1.57	-47.22
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004778210	0	35	-1.0	-52.42	307.73	0.22	-52.20
COC(C)CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778211	0	35	-1.0	-47.59	296.85	-0.92	-48.51
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CN=C1C1CC1	REAL250004778212	0	35	-1.0	-52.49	302.29	1.38	-51.11
C[C@H](C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004778213	0	35	-1.0	-51.30	299.61	2.00	-49.30
C[C@@H](C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004778214	0	35	-1.0	-48.30	299.06	1.97	-46.33
CCC1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)CCO1	REAL250004778215	0	39	-1.0	-47.66	317.59	0.21	-47.45
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778216	0	37	-1.0	-46.82	294.88	0.93	-45.89
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778217	0	38	-1.0	-48.14	319.44	0.02	-48.12
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778218	0	33	-1.0	-50.69	283.69	-1.54	-52.23
C=CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004778219	0	36	-1.0	-47.47	296.73	2.24	-45.23
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2=CC=CC=C2C1	REAL250004778220	0	36	-1.0	-48.01	304.48	2.52	-45.49
COC1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004778221	0	36	-1.0	-52.80	295.89	-0.54	-53.34
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778222	0	36	-1.0	-49.76	288.78	0.03	-49.73
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778223	0	39	-1.0	-56.52	318.12	0.68	-55.84
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778224	0	34	-1.0	-52.55	298.27	0.51	-52.04
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC(Cl)=CS1	REAL250004778225	0	26	-1.0	-49.58	268.36	0.33	-49.25
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778226	0	33	-1.0	-50.13	293.24	0.30	-49.83
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCCC1	REAL250004778227	0	38	-1.0	-48.38	297.95	1.34	-47.04
O=C([N-]S(=O)(=O)C1CCOC1)C1=CSC(Cl)=C1	REAL250004778228	0	26	-1.0	-50.32	268.50	0.39	-49.93
COC1CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778229	0	39	-1.0	-51.35	310.22	-0.18	-51.53
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004778230	0	35	-1.0	-50.20	306.50	0.11	-50.09
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004778231	0	35	-1.0	-53.05	304.88	-0.03	-53.08
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778232	0	38	-1.0	-51.30	318.41	2.62	-48.68
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778233	0	36	-1.0	-60.33	309.02	1.95	-58.38
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)C1CCOC1	REAL250004778234	0	31	-1.0	-51.89	277.73	-0.07	-51.96
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778235	0	33	-1.0	-50.54	290.37	-1.74	-52.28
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CO1	REAL250004778236	0	29	-1.0	-54.71	264.95	-0.38	-55.09
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778237	0	39	-1.0	-50.12	318.85	0.01	-50.11
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778238	0	29	-1.0	-57.04	261.74	-2.08	-59.12
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778239	0	41	-1.0	-47.61	323.57	2.30	-45.31
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778240	0	38	-1.0	-49.17	303.17	1.42	-47.75
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=NN1C	REAL250004778241	0	33	-1.0	-55.01	287.31	-3.13	-58.14
CC1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)CO1	REAL250004778242	0	33	-1.0	-45.59	277.59	-1.38	-46.97
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778243	0	31	-1.0	-47.07	269.41	-0.19	-47.26
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778244	0	32	-1.0	-46.96	280.52	-0.12	-47.08
O=C([N-]S(=O)(=O)C1CCOC1)C1=CCCCCC1	REAL250004778245	0	36	-1.0	-53.94	291.28	1.68	-52.26
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778246	0	29	-1.0	-50.94	263.42	-0.57	-51.51
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778247	0	31	-1.0	-48.47	278.87	-1.77	-50.24
COC(C(=O)[N-]S(=O)(=O)C1CCOC1)C(C)C	REAL250004778248	0	35	-1.0	-48.05	291.20	0.46	-47.59
CN1CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1=O	REAL250004778249	0	33	-1.0	-53.95	284.41	-1.55	-55.50
COC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCCC1	REAL250004778250	0	39	-1.0	-47.74	308.89	0.08	-47.66
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778251	0	38	-1.0	-48.81	301.02	1.36	-47.45
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778252	0	39	-1.0	-52.06	310.75	0.87	-51.19
O=C([N-]S(=O)(=O)C1CCOC1)C1=C2C=NC=CN2N=C1	REAL250004778253	0	31	-1.0	-51.48	281.64	-1.29	-52.77
CCOC1CC(CC(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778254	0	39	-1.0	-53.92	325.81	0.50	-53.42
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CNC(=O)C1	REAL250004778255	0	33	-1.0	-54.15	282.66	-3.39	-57.54
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778256	0	35	-1.0	-48.16	304.34	-0.18	-48.34
O=C([N-]S(=O)(=O)C1CCOC1)C1(F)CCCC1	REAL250004778257	0	32	-1.0	-46.58	272.38	0.40	-46.18
CCC1=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CO1	REAL250004778258	0	31	-1.0	-51.29	280.50	-3.20	-54.49
CCOC1=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CO1	REAL250004778259	0	32	-1.0	-52.34	292.34	-4.78	-57.12
O=C(CC1C=CCCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778260	0	36	-1.0	-51.66	294.83	1.62	-50.04
N#CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778261	0	30	-1.0	-59.90	283.55	1.15	-58.75
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778262	0	33	-1.0	-55.43	288.22	-0.07	-55.50
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778263	0	39	-1.0	-58.72	321.49	0.85	-57.87
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778264	0	38	-1.0	-47.50	306.22	1.67	-45.83
CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004778265	0	35	-1.0	-48.30	299.06	1.97	-46.33
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=NC=N1	REAL250004778266	0	27	-1.0	-47.98	250.61	-1.23	-49.21
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778267	0	34	-1.0	-54.95	298.72	0.25	-54.70
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC(F)C1	REAL250004778268	0	32	-1.0	-44.92	272.82	0.46	-44.46
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778269	0	33	-1.0	-50.61	294.74	1.73	-48.88
O=C([N-]S(=O)(=O)C1CCOC1)C1(F)CCC1	REAL250004778270	0	29	-1.0	-46.45	254.99	-0.19	-46.64
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCC(F)(F)C1	REAL250004778271	0	35	-1.0	-46.12	295.70	1.16	-44.96
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1C#N	REAL250004778272	0	33	-1.0	-52.65	300.26	1.78	-50.87
CCOCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778273	0	36	-1.0	-53.13	309.98	-0.25	-53.38
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004778274	0	36	-1.0	-51.17	299.85	0.34	-50.83
O=C(COC1=CSC=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778275	0	30	-1.0	-49.21	281.89	0.22	-48.99
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778276	0	41	-1.0	-46.92	312.49	2.00	-44.92
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778277	0	40	-1.0	-49.03	314.23	1.41	-47.62
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C(F)F	REAL250004778278	0	29	-1.0	-50.22	265.80	0.18	-50.04
CCCCC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778279	0	37	-1.0	-47.12	303.81	1.31	-45.81
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778280	0	28	-1.0	-46.09	254.26	-2.34	-48.43
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCOCC1	REAL250004778281	0	36	-1.0	-47.38	287.43	-0.79	-48.17
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778282	0	35	-1.0	-49.34	284.69	-0.43	-49.77
O=C([N-]S(=O)(=O)C1CCOC1)C1=NC=CS1	REAL250004778283	0	25	-1.0	-49.23	246.21	-2.17	-51.40
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778284	0	31	-1.0	-54.03	286.58	-0.85	-54.88
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C(C#N)O1	REAL250004778285	0	30	-1.0	-42.02	281.22	0.07	-41.95
O=C(CC1CCC(F)(F)C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778286	0	35	-1.0	-44.32	298.49	1.27	-43.05
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778287	0	32	-1.0	-38.62	274.62	-0.12	-38.74
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778288	0	35	-1.0	-51.35	287.12	-0.46	-51.81
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC(F)(F)C1	REAL250004778289	0	32	-1.0	-43.57	278.69	0.59	-42.98
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCOC1)[NH+](C)C	REAL250004778290	0	39	-1.0	-51.19	300.40	-1.40	-52.59
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCOC1)N(C)C	REAL250004778290	1	39	-1.0	-51.19	300.40	-1.40	-52.59
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=CO1	REAL250004778291	0	32	-1.0	-53.44	282.53	0.34	-53.10
O=C(CC1CCCOC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778292	0	36	-1.0	-48.28	292.97	-0.67	-48.95
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778293	0	33	-1.0	-51.02	293.06	-1.36	-52.38
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=CN1C	REAL250004778294	0	33	-1.0	-56.15	284.13	0.83	-55.32
CC1COCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778295	0	36	-1.0	-47.91	289.45	-0.95	-48.86
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=NS1	REAL250004778296	0	28	-1.0	-51.75	266.71	-0.97	-52.72
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=CO1	REAL250004778297	0	35	-1.0	-54.18	302.53	0.96	-53.22
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778298	0	34	-1.0	-51.71	298.22	0.52	-51.19
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C(Cl)N=C1	REAL250004778299	0	28	-1.0	-46.16	272.14	-0.47	-46.63
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778300	0	37	-1.0	-56.40	311.41	1.28	-55.12
O=C([N-]S(=O)(=O)C1CCOC1)C1=COC(C2CC2)=N1	REAL250004778301	0	32	-1.0	-51.64	290.48	-2.39	-54.03
CSC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004778302	0	33	-1.0	-46.55	290.80	0.91	-45.64
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004778303	0	31	-1.0	-45.55	287.91	-0.56	-46.11
O=C(CCOCC(F)F)[N-]S(=O)(=O)C1CCOC1	REAL250004778304	0	32	-1.0	-47.04	290.68	-1.17	-48.21
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778305	0	37	-1.0	-44.18	308.97	0.77	-43.41
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2=CC=C(F)C=C21	REAL250004778306	0	33	-1.0	-47.33	293.95	2.12	-45.21
O=C(CCC(F)F)[N-]S(=O)(=O)C1CCOC1	REAL250004778307	0	28	-1.0	-45.57	256.30	-0.49	-46.06
O=C(CC1OCCCO1)[N-]S(=O)(=O)C1CCOC1	REAL250004778308	0	34	-1.0	-51.52	287.99	-1.17	-52.69
O=C(CC1OCCO1)[N-]S(=O)(=O)C1CCOC1	REAL250004778309	0	31	-1.0	-52.22	269.80	-2.08	-54.30
COC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250004778310	0	33	-1.0	-49.56	287.24	-0.01	-49.57
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CC=N1	REAL250004778311	0	31	-1.0	-50.90	277.08	-0.27	-51.17
CC(C)(C(=O)[N-]S(=O)(=O)C1CCOC1)C(F)F	REAL250004778312	0	31	-1.0	-43.82	272.19	-0.13	-43.95
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1C#N	REAL250004778313	0	30	-1.0	-52.18	283.06	-1.33	-53.51
COC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004778314	0	36	-1.0	-47.77	291.98	-0.71	-48.48
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778315	0	34	-1.0	-58.20	301.36	1.71	-56.49
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778316	0	38	-1.0	-48.26	309.27	1.09	-47.17
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778317	0	31	-1.0	-46.64	282.64	-4.41	-51.05
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778318	0	33	-1.0	-46.53	276.52	-1.49	-48.02
O=C([N-]S(=O)(=O)C1CCOC1)C1=C(Cl)OC=C1	REAL250004778319	0	26	-1.0	-52.21	257.71	-0.66	-52.87
CSC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778320	0	30	-1.0	-47.47	277.68	0.39	-47.08
CCC(C)CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778321	0	37	-1.0	-46.49	300.93	1.19	-45.30
CCOC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004778322	0	39	-1.0	-48.33	313.78	0.26	-48.07
O=C([N-]S(=O)(=O)C1CCOC1)C1=C2CCCC2=CO1	REAL250004778323	0	33	-1.0	-56.88	288.13	0.71	-56.17
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778324	0	36	-1.0	-46.71	297.73	-0.60	-47.31
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778325	0	33	-1.0	-49.15	286.76	-1.14	-50.29
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778326	0	43	-1.0	-46.19	341.87	2.49	-43.70
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778327	0	41	-1.0	-48.29	333.47	0.41	-47.88
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778328	0	35	-1.0	-48.07	289.16	0.86	-47.21
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CS1	REAL250004778329	0	29	-1.0	-54.12	273.33	0.57	-53.55
CC1=COC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1C	REAL250004778330	0	32	-1.0	-51.24	280.28	0.06	-51.18
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004778331	0	36	-1.0	-52.62	310.58	2.85	-49.77
O=C(COC(F)F)[N-]S(=O)(=O)C1CCOC1	REAL250004778332	0	26	-1.0	-47.08	246.46	-1.91	-48.99
O=C([N-]S(=O)(=O)C1CCOC1)C1=C(Cl)C=CS1	REAL250004778333	0	26	-1.0	-52.39	265.21	0.30	-52.09
COCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004778334	0	36	-1.0	-51.02	298.70	-0.10	-51.12
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CO1	REAL250004778335	0	34	-1.0	-50.71	301.99	-2.44	-53.15
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778336	0	28	-1.0	-49.23	258.52	-3.09	-52.32
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN2C=[NH+]C=C2C=C1	REAL250004778337	0	32	-1.0	-49.43	287.32	2.27	-47.16
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN2C=NC=C2C=C1	REAL250004778337	1	32	-1.0	-49.43	287.32	2.27	-47.16
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778338	0	32	-1.0	-52.39	286.06	0.21	-52.18
COC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCOCC1	REAL250004778339	0	37	-1.0	-47.72	290.82	-0.57	-48.29
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)OC=C1	REAL250004778340	0	35	-1.0	-52.37	300.99	0.75	-51.62
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778341	0	35	-1.0	-45.34	302.35	0.72	-44.62
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1Cl	REAL250004778342	0	29	-1.0	-50.82	279.63	-1.11	-51.93
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN=C2CCCCN12	REAL250004778343	0	36	-1.0	-55.80	302.26	1.21	-54.59
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC=CCC1	REAL250004778344	0	36	-1.0	-50.36	293.07	1.29	-49.07
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=CS1	REAL250004778345	0	29	-1.0	-49.27	267.88	0.46	-48.81
CN1N=CC(CCC(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778346	0	34	-1.0	-48.04	300.41	-1.58	-49.62
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1CCOC1	REAL250004778347	0	36	-1.0	-49.88	294.28	1.77	-48.11
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778348	0	37	-1.0	-49.49	320.37	1.14	-48.35
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778349	0	33	-1.0	-47.39	293.72	0.29	-47.10
O=C([N-]S(=O)(=O)C1CCOC1)C1CC1(F)F	REAL250004778350	0	26	-1.0	-49.51	244.67	-0.54	-50.05
O=C(CCCC(=O)C1CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778351	0	37	-1.0	-58.14	319.98	1.55	-56.59
CC(C)(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCC1	REAL250004778352	0	38	-1.0	-52.10	301.78	1.41	-50.69
O=C(CSC(F)F)[N-]S(=O)(=O)C1CCOC1	REAL250004778353	0	26	-1.0	-45.51	258.35	-0.69	-46.20
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778354	0	38	-1.0	-51.74	314.89	2.02	-49.72
O=C(CCC1CCC(=O)N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778355	0	36	-1.0	-51.59	306.40	-1.98	-53.57
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1C	REAL250004778356	0	41	-1.0	-48.24	315.35	1.87	-46.37
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778357	0	34	-1.0	-47.29	289.68	-0.86	-48.15
CC(C)CCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778358	0	37	-1.0	-46.53	304.20	1.31	-45.22
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778359	0	41	-1.0	-49.33	328.98	2.43	-46.90
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1Cl	REAL250004778360	0	29	-1.0	-50.50	278.45	-1.09	-51.59
CC(C)(CCC(=O)[N-]S(=O)(=O)C1CCOC1)[N+](=O)[O-]	REAL250004778361	0	36	-1.0	-49.07	305.18	0.49	-48.58
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CS1	REAL250004778362	0	27	-1.0	-49.85	272.10	0.31	-49.54
O=C([N-]S(=O)(=O)C1CCOC1)C1=NSC=C1	REAL250004778363	0	25	-1.0	-54.19	245.29	-1.76	-55.95
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778364	0	38	-1.0	-49.13	306.23	1.68	-47.45
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778365	0	31	-1.0	-51.87	282.72	-0.06	-51.93
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778366	0	34	-1.0	-52.64	292.36	-0.82	-53.46
O=C([N-]S(=O)(=O)C1CCOC1)C1=NN2CCCC2=C1	REAL250004778367	0	33	-1.0	-62.93	287.99	-0.60	-63.53
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778368	0	38	-1.0	-48.95	298.95	1.71	-47.24
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C(C#N)N1	REAL250004778369	0	31	-1.0	-49.57	285.80	-0.51	-50.08
O=C([N-]S(=O)(=O)C1CCOC1)C1=C2CCCN2N=C1	REAL250004778370	0	33	-1.0	-56.55	288.44	-0.61	-57.16
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778371	0	34	-1.0	-53.91	285.60	0.26	-53.65
O=C(CSC1CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778372	0	30	-1.0	-48.51	277.79	0.70	-47.81
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778373	0	35	-1.0	-54.68	306.90	-0.03	-54.71
CC1=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)C=NN1C	REAL250004778374	0	35	-1.0	-53.05	303.80	-0.30	-53.35
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778375	0	32	-1.0	-48.81	293.00	0.00	-48.81
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1	REAL250004778376	0	33	-1.0	-48.98	286.42	1.52	-47.46
COC1CCCC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778377	0	39	-1.0	-49.77	317.05	0.03	-49.74
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778378	0	31	-1.0	-49.43	280.33	-2.25	-51.68
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778379	0	34	-1.0	-54.17	297.80	-4.55	-58.72
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778380	0	35	-1.0	-47.82	291.72	0.77	-47.05
CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C(C)(F)F	REAL250004778381	0	31	-1.0	-52.26	270.24	-0.11	-52.37
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778382	0	31	-1.0	-43.47	275.54	-1.52	-44.99
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778383	0	34	-1.0	-52.73	299.45	-1.68	-54.41
O=C([N-]S(=O)(=O)C1CCOC1)C(F)=C1CCCC1	REAL250004778384	0	33	-1.0	-47.42	283.59	1.11	-46.31
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2CCC1CC2	REAL250004778385	0	39	-1.0	-48.55	300.65	1.84	-46.71
N#CC1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778386	0	30	-1.0	-57.82	270.65	0.07	-57.75
CC1=CSC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778387	0	29	-1.0	-52.85	273.12	0.48	-52.37
CCCC(OC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778388	0	35	-1.0	-49.82	293.26	-0.12	-49.94
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778389	0	29	-1.0	-57.31	263.63	-1.46	-58.77
O=C([N-]S(=O)(=O)C1CCOC1)C1=NC=CC=C1Cl	REAL250004778390	0	28	-1.0	-53.31	268.16	-0.55	-53.86
O=C([N-]S(=O)(=O)C1CCOC1)C1=C(C2CC2)OC=N1	REAL250004778391	0	32	-1.0	-53.63	286.80	-2.36	-55.99
O=C([N-]S(=O)(=O)C1CCOC1)C1=C(F)C=CS1	REAL250004778392	0	26	-1.0	-57.13	256.58	-0.13	-57.26
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778393	0	38	-1.0	-47.27	309.59	-0.61	-47.88
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778394	0	35	-1.0	-49.13	297.51	1.55	-47.58
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN=CS1	REAL250004778395	0	25	-1.0	-48.13	245.92	-2.07	-50.20
COC(C)(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250004778396	0	36	-1.0	-46.59	294.65	0.28	-46.31
COC1CCCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778397	0	39	-1.0	-50.11	315.55	0.97	-49.14
CC1=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C(C)O1	REAL250004778398	0	31	-1.0	-51.96	277.00	-3.19	-55.15
O=C(CCCC1CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778399	0	35	-1.0	-49.36	297.29	1.60	-47.76
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778400	0	33	-1.0	-54.36	294.05	-0.53	-54.89
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC2=CN=CC=C2O1	REAL250004778401	0	31	-1.0	-50.95	284.60	-0.56	-51.51
O=C(CCC1=CN=CS1)[N-]S(=O)(=O)C1CCOC1	REAL250004778402	0	31	-1.0	-46.37	288.84	-0.43	-46.80
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=N1	REAL250004778403	0	34	-1.0	-51.09	299.50	-1.54	-52.63
CC(C)(CC(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250004778404	0	38	-1.0	-47.41	299.57	1.54	-45.87
O=C(CN1CCCCC1=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778405	0	36	-1.0	-55.42	302.63	-0.21	-55.63
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004778406	0	34	-1.0	-48.38	298.35	-2.44	-50.82
O=C([N-]S(=O)(=O)C1CCOC1)C1=C(C2CC2)N=CO1	REAL250004778407	0	32	-1.0	-49.95	286.45	-2.30	-52.25
O=C([N-]S(=O)(=O)C1CCOC1)C1(F)CCCCC1	REAL250004778408	0	35	-1.0	-46.89	289.26	1.00	-45.89
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778409	0	29	-1.0	-53.45	277.11	-0.72	-54.17
O=C(CC1CCCC(=O)N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778410	0	36	-1.0	-54.65	300.40	-1.91	-56.56
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCSC1	REAL250004778411	0	33	-1.0	-45.00	284.38	0.78	-44.22
O=C([N-]S(=O)(=O)C1CCOC1)C1=NN2CCOC2=C1	REAL250004778412	0	31	-1.0	-54.89	278.41	-3.52	-58.41
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778413	0	34	-1.0	-53.72	307.85	2.55	-51.17
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=C1	REAL250004778414	0	37	-1.0	-52.65	316.01	0.85	-51.80
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=N1	REAL250004778415	0	28	-1.0	-51.51	259.13	-2.93	-54.44
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778416	0	38	-1.0	-47.32	319.96	2.74	-44.58
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778417	0	31	-1.0	-48.32	288.13	-0.38	-48.70
O=C([N-]S(=O)(=O)C1CCOC1)C1=CON=C1C1CC1	REAL250004778418	0	32	-1.0	-47.31	288.00	0.37	-46.94
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN(CCF)N=C1	REAL250004778419	0	32	-1.0	-50.84	292.81	-0.41	-51.25
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778420	0	29	-1.0	-50.59	258.91	0.39	-50.20
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C(C2CC2)=N1	REAL250004778421	0	36	-1.0	-56.49	314.37	0.72	-55.77
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004778422	0	34	-1.0	-51.13	299.14	0.31	-50.82
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778423	0	33	-1.0	-46.46	286.03	0.76	-45.70
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778424	0	38	-1.0	-50.00	310.47	-0.76	-50.76
O=C([N-]S(=O)(=O)C1CCOC1)C1(F)CCOC1	REAL250004778425	0	30	-1.0	-48.03	262.87	-2.20	-50.23
O=C([N-]S(=O)(=O)C1CCOC1)C1(CCF)CC1	REAL250004778426	0	32	-1.0	-46.54	281.93	0.61	-45.93
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=CN1C	REAL250004778427	0	36	-1.0	-56.80	306.39	1.58	-55.22
CC(C)(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250004778428	0	35	-1.0	-51.59	286.64	0.94	-50.65
O=C(CN1C=C(Cl)C=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778429	0	29	-1.0	-52.03	279.96	-0.57	-52.60
O=C([N-]S(=O)(=O)C1CCOC1)C1(C(F)F)CCCC1	REAL250004778430	0	35	-1.0	-45.92	295.61	1.05	-44.87
CC1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004778431	0	38	-1.0	-45.92	299.85	1.50	-44.42
N#CCCCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778432	0	35	-1.0	-51.65	307.49	1.32	-50.33
CCOC1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778433	0	36	-1.0	-47.06	304.29	-0.28	-47.34
CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004778434	0	36	-1.0	-50.22	314.79	0.65	-49.57
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004778435	0	35	-1.0	-51.34	305.48	1.05	-50.29
O=C(CC1CCC(=O)NC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778436	0	36	-1.0	-47.31	299.53	-2.21	-49.52
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN=CN=C1C1CC1	REAL250004778437	0	34	-1.0	-47.48	297.31	1.17	-46.31
O=C(COCC1CCCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778438	0	39	-1.0	-52.67	322.62	1.45	-51.22
O=C(CC1CC2CCC1O2)[N-]S(=O)(=O)C1CCOC1	REAL250004778439	0	37	-1.0	-47.11	300.24	-0.34	-47.45
O=C([N-]S(=O)(=O)C1CCOC1)C1(C2CCC2)CCC1	REAL250004778440	0	39	-1.0	-47.25	306.98	2.33	-44.92
CC1(C)CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778441	0	39	-1.0	-53.46	312.01	2.04	-51.42
CC1CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778442	0	36	-1.0	-53.19	296.89	1.70	-51.49
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=N1	REAL250004778443	0	30	-1.0	-54.98	272.82	-1.51	-56.49
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004778444	0	34	-1.0	-52.24	280.53	-1.07	-53.31
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778445	0	40	-1.0	-46.12	325.70	2.09	-44.03
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCCO1	REAL250004778446	0	36	-1.0	-50.20	290.32	-0.60	-50.80
COCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004778447	0	39	-1.0	-50.91	316.55	0.43	-50.48
O=C([N-]S(=O)(=O)C1CCOC1)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004778448	0	35	-1.0	-53.36	291.47	0.42	-52.94
CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCC1	REAL250004778449	0	35	-1.0	-50.33	289.52	1.12	-49.21
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=NC=C1C#N	REAL250004778450	0	32	-1.0	-46.28	295.86	-0.12	-46.40
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778451	0	34	-1.0	-45.35	288.97	1.31	-44.04
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778452	0	38	-1.0	-50.36	307.83	0.48	-49.88
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778453	0	41	-1.0	-48.91	323.18	2.08	-46.83
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778454	0	32	-1.0	-57.62	282.08	-0.82	-58.44
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004778455	0	36	-1.0	-49.12	310.89	2.90	-46.22
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN=CC(Cl)=C1	REAL250004778456	0	28	-1.0	-47.04	272.04	-0.39	-47.43
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778457	0	43	-1.0	-46.94	337.20	3.07	-43.87
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778458	0	40	-1.0	-46.85	315.75	2.30	-44.55
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC(=O)CC1	REAL250004778459	0	37	-1.0	-44.03	300.37	0.41	-43.62
O=C([N-]S(=O)(=O)C1CCOC1)C1=NN2CCCCC2=C1	REAL250004778460	0	36	-1.0	-61.15	305.96	0.19	-60.96
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N(C)N=C1	REAL250004778461	0	32	-1.0	-49.77	277.61	-0.31	-50.08
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778462	0	38	-1.0	-45.41	306.93	-0.52	-45.93
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC(F)CC1	REAL250004778463	0	35	-1.0	-44.82	290.67	1.10	-43.72
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778464	0	34	-1.0	-54.38	297.87	0.39	-53.99
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=C1C	REAL250004778465	0	34	-1.0	-58.17	294.79	0.15	-58.02
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778466	0	32	-1.0	-46.21	283.83	0.78	-45.43
C=CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004778467	0	39	-1.0	-47.67	312.18	2.74	-44.93
COC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=NN1C	REAL250004778468	0	33	-1.0	-55.24	296.95	-2.09	-57.33
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004778469	0	28	-1.0	-42.35	262.44	-0.31	-42.66
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2C=CC1C2	REAL250004778470	0	34	-1.0	-48.59	279.16	1.24	-47.35
CCCC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=CN1	REAL250004778471	0	36	-1.0	-58.82	307.79	0.72	-58.10
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778472	0	38	-1.0	-48.66	314.99	0.58	-48.08
O=C([N-]S(=O)(=O)C1CCOC1)C1SCCCS1	REAL250004778473	0	31	-1.0	-50.45	284.66	0.86	-49.59
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC2CC2C1	REAL250004778474	0	36	-1.0	-48.19	291.98	1.74	-46.45
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778475	0	32	-1.0	-50.98	281.51	1.55	-49.43
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C2NC=NC2=C1	REAL250004778476	0	32	-1.0	-62.36	285.93	0.53	-61.83
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1(F)F	REAL250004778477	0	29	-1.0	-48.26	263.80	0.18	-48.08
CN1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1=O	REAL250004778478	0	36	-1.0	-44.29	301.02	-0.98	-45.27
CC(CC(=O)[N-]S(=O)(=O)C1CCOC1)N1C=CC=N1	REAL250004778479	0	35	-1.0	-48.67	299.62	-0.11	-48.78
O=C([N-]S(=O)(=O)C1CCOC1)C(F)=C1CCC1	REAL250004778480	0	30	-1.0	-47.94	267.61	0.53	-47.41
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778481	0	38	-1.0	-47.15	300.74	1.57	-45.58
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCC(F)C1	REAL250004778482	0	35	-1.0	-47.99	290.95	1.13	-46.86
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1(F)Cl	REAL250004778483	0	29	-1.0	-44.25	273.86	0.51	-43.74
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1F	REAL250004778484	0	29	-1.0	-46.94	259.09	0.02	-46.92
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778485	0	35	-1.0	-46.64	287.76	0.59	-46.05
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778486	0	32	-1.0	-51.38	290.45	-2.13	-53.51
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778487	0	39	-1.0	-48.00	314.06	2.11	-45.89
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2(CCC2)C1	REAL250004778488	0	36	-1.0	-51.11	298.27	1.64	-49.47
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778489	0	32	-1.0	-54.60	285.35	-1.69	-56.29
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778490	0	32	-1.0	-57.60	284.94	-0.61	-58.21
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778491	0	36	-1.0	-51.73	302.01	1.78	-49.95
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC(=O)C1	REAL250004778492	0	31	-1.0	-44.78	269.35	-0.53	-45.31
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN2CCCCC2=C1	REAL250004778493	0	37	-1.0	-58.62	310.73	2.05	-56.57
COCC1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778494	0	36	-1.0	-50.04	306.38	-0.44	-50.48
CC1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CC1(F)Cl	REAL250004778495	0	32	-1.0	-43.38	293.30	1.01	-42.37
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778496	0	36	-1.0	-50.63	315.10	0.26	-50.37
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778497	0	32	-1.0	-59.27	284.71	-0.76	-60.03
O=C([N-]S(=O)(=O)C1CCOC1)C1(CF)CCC1	REAL250004778498	0	32	-1.0	-43.89	272.86	0.40	-43.49
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=N1	REAL250004778499	0	32	-1.0	-51.07	293.50	-1.51	-52.58
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778500	0	41	-1.0	-48.81	332.24	2.44	-46.37
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CC(C2CC2)=C1	REAL250004778501	0	36	-1.0	-55.67	309.50	2.99	-52.68
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004778502	0	30	-1.0	-48.15	275.18	-0.75	-48.90
N#CCCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778503	0	32	-1.0	-47.02	285.99	0.54	-46.48
O=C([N-]S(=O)(=O)C1CCOC1)C1(CF)CC1	REAL250004778504	0	29	-1.0	-50.59	256.74	0.36	-50.23
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778505	0	35	-1.0	-51.30	302.17	0.86	-50.44
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778506	0	35	-1.0	-54.86	304.08	1.97	-52.89
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778507	0	35	-1.0	-52.42	302.41	0.91	-51.51
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778508	0	33	-1.0	-53.45	289.76	1.08	-52.37
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778509	0	38	-1.0	-50.76	305.67	1.65	-49.11
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=CN1	REAL250004778510	0	36	-1.0	-56.02	305.84	0.52	-55.50
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@H]1C1CCC1	REAL250004778511	0	36	-1.0	-52.32	302.86	2.03	-50.29
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004778512	0	37	-1.0	-51.53	296.09	1.76	-49.77
CC(CC(=O)[N-]S(=O)(=O)C1CCOC1)N1C=CN=C1	REAL250004778513	0	35	-1.0	-45.06	300.25	1.39	-43.67
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778514	0	35	-1.0	-57.38	306.25	0.16	-57.22
O=C([N-]S(=O)(=O)C1CCOC1)[C@]12C[C@H]1COC2	REAL250004778515	0	31	-1.0	-50.62	269.46	-1.46	-52.08
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778516	0	38	-1.0	-56.30	318.24	-1.76	-58.06
O=C([N-]S(=O)(=O)C1CCOC1)C1CC1C1CCCC1	REAL250004778517	0	39	-1.0	-50.05	312.21	2.63	-47.42
CSCC1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778518	0	36	-1.0	-49.36	315.72	1.62	-47.74
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778519	0	37	-1.0	-48.39	298.29	0.93	-47.46
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778520	0	36	-1.0	-48.59	307.01	1.12	-47.47
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778521	0	37	-1.0	-48.73	304.13	0.00	-48.73
CC(=CC(=O)[N-]S(=O)(=O)C1CCOC1)C(C)(C)C	REAL250004778522	0	38	-1.0	-48.63	305.73	1.38	-47.25
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2CCOC2)N=N1	REAL250004778523	0	32	-1.0	-55.18	292.80	-1.47	-56.65
O=C(CN1C=C(C2CC2)C=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778524	0	36	-1.0	-55.22	314.23	1.05	-54.17
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2(CC2(F)F)C1	REAL250004778525	0	33	-1.0	-51.73	295.32	1.36	-50.37
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2CC2C1	REAL250004778526	0	33	-1.0	-51.29	275.99	1.07	-50.22
CC(=CC(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CO1	REAL250004778527	0	33	-1.0	-50.80	292.17	0.81	-49.99
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=NN1C(F)F	REAL250004778528	0	29	-1.0	-48.37	270.11	-0.65	-49.02
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778529	0	38	-1.0	-53.73	312.44	2.71	-51.02
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCC2CC21	REAL250004778530	0	36	-1.0	-49.13	290.95	1.62	-47.51
O=C(CCCC1=CC=CN=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778531	0	37	-1.0	-52.07	320.42	1.28	-50.79
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C(CF)C=C1	REAL250004778532	0	32	-1.0	-54.49	288.28	1.72	-52.77
COC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCOC1	REAL250004778533	0	37	-1.0	-50.86	308.61	-1.05	-51.91
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)C1CCOC1	REAL250004778534	0	32	-1.0	-50.47	287.83	0.97	-49.50
COCCCOCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778535	0	39	-1.0	-45.25	332.84	-1.62	-46.87
CC1=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)OC=C1	REAL250004778536	0	32	-1.0	-52.26	283.98	0.25	-52.01
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN=C2CCCN12	REAL250004778537	0	33	-1.0	-54.77	287.57	0.27	-54.50
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778538	0	37	-1.0	-45.79	309.10	1.29	-44.50
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C(N)=N1	REAL250004778539	0	32	-1.0	-46.60	282.58	-2.09	-48.69
O=C([N-]S(=O)(=O)C1CCOC1)C1=C2CCCCN2C=C1	REAL250004778540	0	37	-1.0	-61.31	308.40	2.02	-59.29
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C(C2CC2)C=C1	REAL250004778541	0	36	-1.0	-53.99	309.49	3.00	-50.99
COC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCCC1	REAL250004778542	0	39	-1.0	-52.81	318.89	1.19	-51.62
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778543	0	35	-1.0	-47.14	302.82	1.03	-46.11
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778544	0	35	-1.0	-48.99	285.86	0.73	-48.26
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778545	0	36	-1.0	-51.53	293.51	0.67	-50.86
CC(CC(=O)[N-]S(=O)(=O)C1CCOC1)C1CCCO1	REAL250004778546	0	39	-1.0	-50.45	312.68	0.09	-50.36
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN(C2CC2)N=N1	REAL250004778547	0	32	-1.0	-54.24	289.50	-1.38	-55.62
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778548	0	32	-1.0	-44.09	282.98	0.77	-43.32
O=C(COCC(F)F)[N-]S(=O)(=O)C1CCOC1	REAL250004778549	0	29	-1.0	-54.63	269.73	-1.00	-55.63
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778550	0	39	-1.0	-51.00	313.93	1.90	-49.10
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778551	0	39	-1.0	-47.32	323.79	0.35	-46.97
O=C([N-]S(=O)(=O)C1CCOC1)C1=NC=CC=C1F	REAL250004778552	0	28	-1.0	-57.64	260.17	-0.96	-58.60
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778553	0	29	-1.0	-54.53	261.90	-0.56	-55.09
COCC(OC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778554	0	33	-1.0	-47.85	285.59	-2.11	-49.96
CC(CC(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CO1	REAL250004778555	0	35	-1.0	-48.59	301.51	0.93	-47.66
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC2=NN=NN2C=C1	REAL250004778556	0	30	-1.0	-47.60	277.07	-0.99	-48.59
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778557	0	38	-1.0	-48.97	319.42	1.04	-47.93
COC1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778558	0	33	-1.0	-47.19	282.41	-1.23	-48.42
CCOC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250004778559	0	36	-1.0	-49.27	306.27	1.14	-48.13
O=C(C=CC1=CC=CS1)[N-]S(=O)(=O)C1CCOC1	REAL250004778560	0	30	-1.0	-52.57	282.87	1.06	-51.51
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778561	0	38	-1.0	-55.69	320.49	2.81	-52.88
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN(C2CC2)N=C1	REAL250004778562	0	33	-1.0	-53.42	294.34	0.12	-53.30
CC(CC(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=NC=C1	REAL250004778563	0	37	-1.0	-48.08	312.82	0.93	-47.15
O=C(CC1=CSC=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778564	0	28	-1.0	-52.30	266.17	-1.29	-53.59
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1COC(=O)N1	REAL250004778565	0	28	-1.0	-49.25	255.06	-4.91	-54.16
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCC2(CC2)C1	REAL250004778566	0	39	-1.0	-48.32	315.91	2.33	-45.99
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778567	0	35	-1.0	-47.03	302.01	0.64	-46.39
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778568	0	32	-1.0	-50.15	284.59	1.05	-49.10
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778568	1	33	0.0	-45.85	286.97	1.53	-44.32
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1C	REAL250004778569	0	36	-1.0	-54.74	304.31	0.90	-53.84
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778570	0	29	-1.0	-45.31	273.74	-0.47	-45.78
CC1=CC(C)=CC(CC(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778571	0	38	-1.0	-48.95	324.97	2.78	-46.17
CCOC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004778572	0	36	-1.0	-48.16	299.74	-0.39	-48.55
CCCCC(C(=O)[N-]S(=O)(=O)C1CCOC1)C(C)C	REAL250004778573	0	43	-1.0	-46.95	334.97	2.93	-44.02
COC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCC1	REAL250004778574	0	36	-1.0	-52.19	301.71	0.69	-51.50
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004778575	0	31	-1.0	-47.30	268.70	-1.31	-48.61
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004778576	0	33	-1.0	-47.83	276.60	1.09	-46.74
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC2(CC2)CC1	REAL250004778577	0	39	-1.0	-48.40	316.23	2.39	-46.01
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778578	0	29	-1.0	-58.92	279.28	-0.94	-59.86
O=C([N-]S(=O)(=O)C1CCOC1)C1=C(Cl)SC=C1	REAL250004778579	0	26	-1.0	-49.60	264.68	0.30	-49.30
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2(CC2)C1	REAL250004778580	0	33	-1.0	-50.66	281.76	1.16	-49.50
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2CCOC2)N=N1	REAL250004778581	0	34	-1.0	-55.15	300.87	-1.25	-56.40
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778582	0	32	-1.0	-53.41	284.66	-0.62	-54.03
O=C([N-]S(=O)(=O)C1CCOC1)C1=CSC=C1Cl	REAL250004778583	0	26	-1.0	-53.27	265.18	0.25	-53.02
CCC(CC(=O)[N-]S(=O)(=O)C1CCOC1)C(C)(C)C	REAL250004778584	0	43	-1.0	-46.19	324.00	1.79	-44.40
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C(C(F)F)O1	REAL250004778585	0	29	-1.0	-46.13	277.25	-0.11	-46.24
O=C([N-]S(=O)(=O)C1CCOC1)C1=C(C(F)F)N=CO1	REAL250004778586	0	28	-1.0	-50.83	265.18	-3.67	-54.50
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=NC2=CC=NN21	REAL250004778587	0	31	-1.0	-53.39	281.50	-0.06	-53.45
CCOC(C(=O)[N-]S(=O)(=O)C1CCOC1)C(C)C	REAL250004778588	0	38	-1.0	-49.87	310.41	1.12	-48.75
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C1CCOC1)C(C)C	REAL250004778589	0	38	-1.0	-47.07	310.22	-1.18	-48.25
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778590	0	35	-1.0	-45.01	290.69	-2.28	-47.29
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778591	0	28	-1.0	-48.41	256.79	-1.18	-49.59
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778592	0	31	-1.0	-45.76	277.74	-0.47	-46.23
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004778593	0	33	-1.0	-50.82	295.05	1.10	-49.72
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004778594	0	34	-1.0	-64.35	296.84	-3.36	-67.71
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778595	0	35	-1.0	-44.70	295.02	-2.38	-47.08
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1CCC(=O)O1	REAL250004778596	0	29	-1.0	-55.37	261.16	-0.26	-55.63
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778597	0	31	-1.0	-46.53	274.52	-2.25	-48.78
O=C([N-]S(=O)(=O)C1CCOC1)C1=NC=C2C=CC=CN21	REAL250004778598	0	32	-1.0	-58.99	285.44	1.20	-57.79
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778599	0	34	-1.0	-49.41	298.14	0.15	-49.26
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CCOC2)S1	REAL250004778600	0	32	-1.0	-53.15	290.21	1.24	-51.91
O=C([N-]S(=O)(=O)C1CCOC1)C12CC1CCCC2	REAL250004778601	0	36	-1.0	-50.48	291.66	1.58	-48.90
O=C([N-]S(=O)(=O)C1CCOC1)C1(C(F)F)CCC1	REAL250004778602	0	32	-1.0	-44.74	279.23	0.52	-44.22
CC1OC(C)C(C(=O)[N-]S(=O)(=O)C2CCOC2)C1C	REAL250004778603	0	39	-1.0	-50.63	312.00	0.58	-50.05
O=C([N-]S(=O)(=O)C1CCOC1)[C@]12CCC[C@H]1OCC2	REAL250004778604	0	37	-1.0	-48.07	298.94	-0.40	-48.47
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778605	0	35	-1.0	-51.27	290.44	-0.19	-51.46
CSC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CO1	REAL250004778606	0	30	-1.0	-53.93	287.49	0.01	-53.92
O=C([N-]S(=O)(=O)C1CCOC1)C1=COC(C(F)F)=C1	REAL250004778607	0	29	-1.0	-54.34	278.09	-0.09	-54.43
O=C([N-]S(=O)(=O)C1CCOC1)C1CC(C2CC2)C1	REAL250004778608	0	36	-1.0	-48.23	302.36	1.98	-46.25
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778609	0	36	-1.0	-62.20	303.05	-0.79	-62.99
O=C([N-]S(=O)(=O)C1CCOC1)C1(F)CCOCC1	REAL250004778610	0	33	-1.0	-45.81	280.56	-1.38	-47.19
CC1C(C(=O)[N-]S(=O)(=O)C2CCOC2)C1C1CC1	REAL250004778611	0	36	-1.0	-52.70	302.28	1.98	-50.72
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCC12CC2	REAL250004778612	0	36	-1.0	-49.48	296.09	1.56	-47.92
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC2CCC1C2	REAL250004778613	0	39	-1.0	-54.13	303.83	1.67	-52.46
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778614	0	35	-1.0	-44.37	293.86	0.21	-44.16
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CN=N1	REAL250004778615	0	27	-1.0	-54.64	251.18	-2.11	-56.75
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778616	0	32	-1.0	-60.01	283.12	-0.63	-60.64
CC1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C(C)O1	REAL250004778617	0	36	-1.0	-45.70	294.59	-0.77	-46.47
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2CC1C1CC12	REAL250004778618	0	37	-1.0	-48.09	285.76	1.39	-46.70
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C(C)=N1	REAL250004778619	0	35	-1.0	-54.64	304.35	0.02	-54.62
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004778620	0	32	-1.0	-47.61	298.50	-0.01	-47.62
CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C(C)C(C)(C)C	REAL250004778621	0	43	-1.0	-44.16	317.64	1.56	-42.60
CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCNC1=O	REAL250004778622	0	36	-1.0	-48.23	293.59	-2.07	-50.30
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778623	0	31	-1.0	-54.23	280.77	-0.33	-54.56
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778624	0	31	-1.0	-45.25	277.95	-0.33	-45.58
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CO1	REAL250004778625	0	27	-1.0	-47.30	263.85	-0.68	-47.98
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN(C(F)F)N=C1	REAL250004778626	0	29	-1.0	-50.90	277.28	-1.28	-52.18
CCOCCCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778627	0	41	-1.0	-48.12	342.16	0.84	-47.28
O=C([N-]S(=O)(=O)C1CCOC1)C1=NC=C2CCCCN21	REAL250004778628	0	36	-1.0	-54.57	302.19	0.78	-53.79
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778629	0	28	-1.0	-52.59	255.49	-1.33	-53.92
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN2C=CN=C2N=C1	REAL250004778630	0	31	-1.0	-45.47	281.30	1.99	-43.48
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778631	0	36	-1.0	-52.16	305.55	2.12	-50.04
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1C	REAL250004778632	0	35	-1.0	-53.52	302.05	-0.10	-53.62
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN(CC2CC2)N=C1	REAL250004778633	0	36	-1.0	-52.71	317.53	1.02	-51.69
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN=C2C=CNC2=C1	REAL250004778634	0	32	-1.0	-56.07	286.28	-0.98	-57.05
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)N=C1	REAL250004778635	0	37	-1.0	-56.11	319.05	1.26	-54.85
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004778636	0	37	-1.0	-53.27	298.17	0.48	-52.79
CN1N=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778637	0	27	-1.0	-50.78	253.45	-3.54	-54.32
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN=C(C2CC2)O1	REAL250004778638	0	32	-1.0	-50.60	290.14	-1.67	-52.27
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004778639	0	31	-1.0	-52.76	280.10	-2.93	-55.69
CN1CCC(CC(=O)[N-]S(=O)(=O)C2CCOC2)C1=O	REAL250004778640	0	36	-1.0	-62.33	302.20	0.28	-62.05
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778641	0	41	-1.0	-50.14	318.46	2.01	-48.13
O=C(CC1=CC=C(F)C=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778642	0	31	-1.0	-51.34	282.56	-0.02	-51.36
CC1=COC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778643	0	29	-1.0	-50.85	264.09	-0.53	-51.38
O=C(C=CC1=CC=CC=C1F)[N-]S(=O)(=O)C1CCOC1	REAL250004778644	0	33	-1.0	-56.13	298.12	2.03	-54.10
O=C(C=CC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778645	0	33	-1.0	-50.06	299.02	2.05	-48.01
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CN2N=CC=C12	REAL250004778646	0	32	-1.0	-52.06	284.85	0.95	-51.11
O=C(CC1CCNC1=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778647	0	33	-1.0	-61.10	281.12	-2.05	-63.15
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778648	0	32	-1.0	-48.78	278.26	-3.73	-52.51
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)NC=N1	REAL250004778649	0	29	-1.0	-51.93	259.42	-1.19	-53.12
CN1C=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CC1=O	REAL250004778650	0	31	-1.0	-60.54	281.42	-0.71	-61.25
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004778651	0	38	-1.0	-50.58	314.01	-2.11	-52.69
CCCC(CC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778652	0	37	-1.0	-46.35	298.16	1.81	-44.54
O=C([N-]S(=O)(=O)C1CCOC1)C1C2(CC2)C12CC2	REAL250004778653	0	34	-1.0	-50.41	297.86	2.24	-48.17
CC(C)(CC(=O)[N-]S(=O)(=O)C1CCOC1)CC(F)F	REAL250004778654	0	37	-1.0	-44.66	299.89	0.99	-43.67
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC=CCC1	REAL250004778655	0	36	-1.0	-50.19	290.86	1.53	-48.66
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1C	REAL250004778656	0	36	-1.0	-59.19	306.67	1.75	-57.44
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC(F)(F)C1	REAL250004778657	0	32	-1.0	-49.25	279.01	0.48	-48.77
CC(C)OC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004778658	0	39	-1.0	-46.66	306.16	1.11	-45.55
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC(=O)N1	REAL250004778659	0	33	-1.0	-45.69	284.08	-2.94	-48.63
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778660	0	35	-1.0	-57.03	299.61	0.33	-56.70
O=C(C=CC1=CSC=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778661	0	30	-1.0	-52.61	282.71	0.94	-51.67
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778662	0	36	-1.0	-47.17	307.02	2.29	-44.88
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778663	0	35	-1.0	-44.18	283.99	0.67	-43.51
CC1COC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778664	0	33	-1.0	-51.30	278.94	-0.40	-51.70
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1CCO[C@H]1C1CC1	REAL250004778665	0	37	-1.0	-50.18	307.58	0.33	-49.85
CC1(C)COC(CC(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778666	0	39	-1.0	-55.04	319.42	0.59	-54.45
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778667	0	36	-1.0	-48.75	298.32	-0.99	-49.74
C=C1CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778668	0	36	-1.0	-47.20	296.69	1.46	-45.74
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC=CCCC1	REAL250004778669	0	39	-1.0	-47.10	303.00	1.88	-45.22
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778670	0	36	-1.0	-53.91	304.68	0.93	-52.98
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=NN1C1CC1	REAL250004778671	0	33	-1.0	-51.50	290.62	0.69	-50.81
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778672	0	31	-1.0	-45.87	278.07	-0.33	-46.20
CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCCO1	REAL250004778673	0	36	-1.0	-48.29	290.49	0.18	-48.11
O=C([N-]S(=O)(=O)C1CCOC1)C1(C2CC2)CCC1	REAL250004778674	0	36	-1.0	-48.76	292.60	1.74	-47.02
O=C([N-]S(=O)(=O)C1CCOC1)C1(C2CC2)CC1	REAL250004778675	0	33	-1.0	-48.43	277.09	1.43	-47.00
COC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCSC1	REAL250004778676	0	34	-1.0	-46.04	291.25	-0.95	-46.99
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778677	0	32	-1.0	-54.95	285.38	0.38	-54.57
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778678	0	37	-1.0	-48.82	306.97	-0.10	-48.92
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778679	0	36	-1.0	-59.73	303.11	-2.95	-62.68
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778680	0	36	-1.0	-51.54	294.99	1.44	-50.10
C#CCSCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778681	0	28	-1.0	-48.84	272.44	0.32	-48.52
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778682	0	33	-1.0	-54.40	295.41	-0.55	-54.95
O=C([N-]S(=O)(=O)C1CCOC1)C1=NC=CC=N1	REAL250004778683	0	27	-1.0	-57.36	251.24	-1.83	-59.19
O=C([N-]S(=O)(=O)C1CCOC1)C1C2CCC(=O)C21	REAL250004778684	0	32	-1.0	-53.02	279.22	0.19	-52.83
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778685	0	33	-1.0	-61.61	296.67	-3.04	-64.65
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778686	0	36	-1.0	-55.97	302.09	0.03	-55.94
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N(C)C1=O	REAL250004778687	0	33	-1.0	-48.85	291.41	-0.49	-49.34
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778688	0	28	-1.0	-46.03	257.13	-1.14	-47.17
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778689	0	30	-1.0	-47.09	273.62	-1.36	-48.45
O=C([N-]S(=O)(=O)C1CCOC1)[C@]12C[C@H]1CCC2	REAL250004778690	0	33	-1.0	-53.57	278.62	1.08	-52.49
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778691	0	33	-1.0	-60.62	297.16	1.43	-59.19
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778692	0	36	-1.0	-50.26	294.63	1.63	-48.63
O=C(CC1CCCC1(F)F)[N-]S(=O)(=O)C1CCOC1	REAL250004778693	0	35	-1.0	-48.49	296.84	1.21	-47.28
O=C([N-]S(=O)(=O)C1CCOC1)C1CC[C@@H]2C[C@@H]2CC1	REAL250004778694	0	39	-1.0	-47.29	298.99	2.01	-45.28
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778695	0	33	-1.0	-49.55	297.12	1.89	-47.66
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)C=CCC1	REAL250004778696	0	33	-1.0	-51.33	278.07	0.80	-50.53
CCCCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778697	0	38	-1.0	-50.28	318.46	2.03	-48.25
CC1=CC(CC(=O)[N-]S(=O)(=O)C2CCOC2)=NO1	REAL250004778698	0	31	-1.0	-55.30	278.84	-0.27	-55.57
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778699	0	43	-1.0	-47.33	319.48	1.57	-45.76
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778700	0	31	-1.0	-48.99	279.61	-0.28	-49.27
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778701	0	35	-1.0	-45.25	293.68	1.03	-44.22
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778702	0	36	-1.0	-47.49	313.99	0.53	-46.96
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC2=CC=CN2C=N1	REAL250004778703	0	32	-1.0	-60.07	288.19	2.23	-57.84
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778704	0	35	-1.0	-46.79	310.15	0.87	-45.92
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN(C2CCC2)N=C1	REAL250004778705	0	36	-1.0	-50.08	309.48	0.54	-49.54
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC2=NC=CC=C2O1	REAL250004778706	0	31	-1.0	-55.22	284.64	-0.63	-55.85
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=NN1C1CCC1	REAL250004778707	0	36	-1.0	-47.95	306.18	1.26	-46.69
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CC2=C1OCC2	REAL250004778708	0	34	-1.0	-63.03	295.23	1.59	-61.44
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2CCOC2)=NO1	REAL250004778709	0	34	-1.0	-49.47	300.99	0.45	-49.02
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778710	0	41	0.0	-38.45	310.64	1.16	-37.29
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778710	1	41	0.0	-38.63	310.88	1.11	-37.52
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778710	1	40	-1.0	-49.87	314.56	-0.75	-50.62
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778711	0	36	-1.0	-48.29	299.69	-0.55	-48.84
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778712	0	38	-1.0	-51.99	316.70	2.52	-49.47
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=NC=N1	REAL250004778713	0	31	-1.0	-47.84	282.93	-2.77	-50.61
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778714	0	31	-1.0	-50.01	282.77	-4.54	-54.55
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1CSCC(=O)N1	REAL250004778715	0	31	-1.0	-43.59	282.03	-2.86	-46.45
CC(C)(CC(=O)[N-]S(=O)(=O)C1CCOC1)C(F)F	REAL250004778716	0	34	-1.0	-43.15	285.31	0.44	-42.71
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778717	0	33	-1.0	-52.02	286.57	-1.16	-53.18
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C(F)O1	REAL250004778718	0	26	-1.0	-47.43	249.16	-1.09	-48.52
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCCC1F	REAL250004778719	0	35	-1.0	-48.70	289.07	1.29	-47.41
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778720	0	41	-1.0	-52.74	316.33	1.67	-51.07
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C(C)=C1	REAL250004778721	0	34	-1.0	-56.08	293.63	0.25	-55.83
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC=CC1	REAL250004778722	0	33	-1.0	-47.59	277.40	0.80	-46.79
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CCOC2)COC1	REAL250004778723	0	36	-1.0	-46.78	292.55	-1.06	-47.84
O=C([N-]S(=O)(=O)C1CCOC1)C1=C2C=COC2=CC=N1	REAL250004778724	0	31	-1.0	-59.22	281.37	-0.71	-59.93
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1C	REAL250004778725	0	34	-1.0	-54.91	294.35	0.18	-54.73
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN2CCCCC2=N1	REAL250004778726	0	36	-1.0	-62.01	305.89	0.90	-61.11
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778727	0	36	-1.0	-47.82	310.54	1.12	-46.70
O=C(CC1CCCOCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778728	0	39	-1.0	-49.45	306.61	0.25	-49.20
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004778729	0	33	-1.0	-52.63	299.04	0.01	-52.62
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778730	0	41	-1.0	-48.96	318.69	1.95	-47.01
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)COC1	REAL250004778731	0	39	-1.0	-48.25	312.10	-0.40	-48.65
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)N=N1	REAL250004778732	0	31	-1.0	-62.30	278.72	-1.98	-64.28
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778733	0	34	-1.0	-45.71	301.01	0.50	-45.21
CC1(C)C(CC(=O)[N-]S(=O)(=O)C2CCOC2)C1(C)C	REAL250004778734	0	41	-1.0	-48.57	325.13	2.10	-46.47
CC(C)CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C(C)C	REAL250004778735	0	43	-1.0	-47.18	332.40	2.87	-44.31
C[C@@H](C(=O)[N-]S(=O)(=O)C1CCOC1)N1C=NN=N1	REAL250004778736	0	30	-1.0	-49.89	271.10	-1.57	-51.46
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778737	0	32	-1.0	-47.51	281.75	-3.21	-50.72
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004778738	0	36	-1.0	-45.04	298.29	1.28	-43.76
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C(F)=C1	REAL250004778739	0	30	-1.0	-51.91	285.65	1.34	-50.57
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CC=N1	REAL250004778740	0	32	-1.0	-56.98	292.42	-4.04	-61.02
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778741	0	32	-1.0	-62.72	290.53	-4.24	-66.96
CC1(OCC(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004778742	0	39	-1.0	-51.47	316.28	1.22	-50.25
O=C(CCC1CC(F)(F)C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778743	0	35	-1.0	-47.87	305.61	1.51	-46.36
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=C1F	REAL250004778744	0	31	-1.0	-54.35	282.92	-0.43	-54.78
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004778745	0	34	-1.0	-48.18	284.36	-0.67	-48.85
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778746	0	38	-1.0	-49.63	315.80	1.97	-47.66
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2CCOC2)CCO1	REAL250004778747	0	39	-1.0	-48.03	310.38	-0.23	-48.26
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1C[C@@H](OC(F)F)C1	REAL250004778748	0	33	-1.0	-51.69	294.94	-0.89	-52.58
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1CCC[C@H]1C1CC1	REAL250004778749	0	39	-1.0	-49.79	313.78	2.35	-47.44
COC1CCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778750	0	36	-1.0	-52.93	297.75	-0.34	-53.27
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2CCCC21	REAL250004778751	0	36	-1.0	-49.62	291.56	1.51	-48.11
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778752	0	35	-1.0	-52.54	304.04	0.46	-52.08
CCC1=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CS1	REAL250004778753	0	31	-1.0	-53.31	288.91	-0.84	-54.15
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC2CC2CC1	REAL250004778754	0	39	-1.0	-48.51	299.06	2.05	-46.46
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778755	0	39	-1.0	-49.34	308.63	2.13	-47.21
O=C([N-]S(=O)(=O)C1CCOC1)C1=CCCOCC1	REAL250004778756	0	34	-1.0	-50.05	283.23	-0.54	-50.59
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778757	0	39	-1.0	-51.44	312.00	2.10	-49.34
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778758	0	32	-1.0	-52.26	287.49	0.23	-52.03
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C(C2CC2)O1	REAL250004778759	0	33	-1.0	-51.45	295.60	1.20	-50.25
CC1(CCC(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778760	0	35	-1.0	-49.67	292.13	1.18	-48.49
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC1F	REAL250004778761	0	29	-1.0	-47.10	255.68	-0.13	-47.23
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004778762	0	37	-1.0	-50.90	297.55	2.11	-48.79
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778763	0	39	-1.0	-45.87	298.81	1.96	-43.91
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778764	0	38	-1.0	-53.23	316.10	2.98	-50.25
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778765	0	32	-1.0	-70.04	285.17	0.40	-69.64
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778766	0	33	-1.0	-52.98	292.62	1.99	-50.99
O=C(C=CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778767	0	33	-1.0	-51.55	299.03	2.06	-49.49
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004778768	0	39	-1.0	-48.14	302.88	2.03	-46.11
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778769	0	31	-1.0	-49.69	278.82	-0.56	-50.25
COC1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778770	0	33	-1.0	-49.15	283.64	-1.24	-50.39
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778771	0	39	-1.0	-46.86	309.73	2.32	-44.54
CC1=NSC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778772	0	28	-1.0	-48.27	268.05	-0.97	-49.24
O=C([N-]S(=O)(=O)C1CCOC1)C1=C2C=CC=CN2C=N1	REAL250004778773	0	32	-1.0	-64.85	286.30	1.99	-62.86
CCOCCOCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778774	0	39	-1.0	-46.67	333.15	-1.26	-47.93
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@H]1CF	REAL250004778775	0	29	-1.0	-50.55	260.88	0.09	-50.46
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@H]1C1CCCO1	REAL250004778776	0	37	-1.0	-51.82	311.41	0.26	-51.56
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778777	0	31	-1.0	-42.43	267.57	-0.24	-42.67
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCNC(=O)C1	REAL250004778778	0	36	-1.0	-55.87	298.21	-2.64	-58.51
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778779	0	32	-1.0	-49.80	294.55	1.25	-48.55
O=C([N-]S(=O)(=O)C1CCOC1)C1CC=CCO1	REAL250004778780	0	31	-1.0	-50.51	268.48	-0.37	-50.88
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778781	0	32	-1.0	-45.25	276.69	0.63	-44.62
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2(CC2(F)F)C1	REAL250004778782	0	33	-1.0	-51.73	295.32	1.36	-50.37
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1C1CC1	REAL250004778783	0	36	-1.0	-55.21	304.12	2.89	-52.32
O=C(C=CC1=NC=CS1)[N-]S(=O)(=O)C1CCOC1	REAL250004778784	0	29	-1.0	-51.23	280.25	-0.66	-51.89
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1C	REAL250004778785	0	36	-1.0	-54.13	309.76	0.96	-53.17
COC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=CS1	REAL250004778786	0	30	-1.0	-56.80	280.84	0.11	-56.69
O=C([N-]S(=O)(=O)C1CCOC1)C1C(F)(F)C12CCC2	REAL250004778787	0	33	-1.0	-47.15	290.88	1.31	-45.84
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778788	0	35	-1.0	-46.50	299.56	1.25	-45.25
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778789	0	35	-1.0	-47.71	299.93	-1.27	-48.98
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1CCOC1	REAL250004778790	0	30	-1.0	-48.60	272.73	-0.35	-48.95
O=C(COCC(F)(F)F)[N-]S(=O)(=O)C1CCOC1	REAL250004778791	0	29	-1.0	-49.23	276.29	-0.86	-50.09
CC(C)(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCCO1	REAL250004778792	0	39	-1.0	-45.05	310.62	-0.14	-45.19
CCC(C(=O)[N-]S(=O)(=O)C1CCOC1)C(C)C	REAL250004778793	0	37	-1.0	-45.67	290.96	0.83	-44.84
O=C([N-]S(=O)(=O)C1CCOC1)C1=COC2=C1COC2	REAL250004778794	0	31	-1.0	-51.14	278.61	-1.79	-52.93
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778795	0	36	-1.0	-53.78	308.01	2.78	-51.00
N#CC1=CN(CC(=O)[N-]S(=O)(=O)C2CCOC2)N=C1	REAL250004778796	0	30	-1.0	-52.08	284.16	-0.64	-52.72
CC(=CC(=O)[N-]S(=O)(=O)C1CCOC1)C(C)C	REAL250004778797	0	35	-1.0	-48.10	290.13	0.99	-47.11
O=C(CCC1=CON=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778798	0	31	-1.0	-48.10	279.06	-0.33	-48.43
O=C([N-]S(=O)(=O)C1CCOC1)C1C2CCOCC21	REAL250004778799	0	34	-1.0	-54.17	277.46	-0.33	-54.50
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004778800	0	35	-1.0	-48.37	305.29	1.08	-47.29
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C(C)O1	REAL250004778801	0	35	-1.0	-50.85	303.91	1.14	-49.71
CCC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C(C)O1	REAL250004778802	0	35	-1.0	-50.01	303.91	1.14	-48.87
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778803	0	37	-1.0	-54.12	305.51	0.98	-53.14
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778804	0	33	-1.0	-47.50	278.52	-1.31	-48.81
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778805	0	36	-1.0	-59.54	315.44	0.61	-58.93
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778806	0	43	-1.0	-46.49	334.59	2.21	-44.28
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)OC=N1	REAL250004778807	0	31	-1.0	-51.16	276.88	-3.20	-54.36
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=CS1	REAL250004778808	0	28	-1.0	-52.33	262.53	-1.56	-53.89
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778809	0	38	-1.0	-48.92	304.81	1.21	-47.71
CSC(C(=O)[N-]S(=O)(=O)C1CCOC1)C(C)C	REAL250004778810	0	35	-1.0	-47.69	295.36	0.59	-47.10
O=C([N-]S(=O)(=O)C1CCOC1)C1CC(F)C1	REAL250004778811	0	29	-1.0	-44.81	255.72	-0.12	-44.93
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CC(C)=N1	REAL250004778812	0	34	-1.0	-48.49	298.15	0.32	-48.17
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778813	0	35	-1.0	-49.08	288.57	0.95	-48.13
COCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCO1	REAL250004778814	0	37	-1.0	-55.35	310.30	-1.85	-57.20
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778815	0	33	-1.0	-56.58	286.89	0.09	-56.49
C#CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004778816	0	34	-1.0	-49.28	290.52	1.29	-47.99
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC(C#N)C1	REAL250004778817	0	33	-1.0	-51.23	288.23	0.64	-50.59
O=C([N-]S(=O)(=O)C1CCOC1)C1(N2C=CN=N2)CC1	REAL250004778818	0	32	-1.0	-44.99	284.96	-0.94	-45.93
O=C([N-]S(=O)(=O)C1CCOC1)C12CCC(CC1)CC2	REAL250004778819	0	39	-1.0	-50.93	305.34	1.87	-49.06
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC2=NC=NN2C=C1	REAL250004778820	0	31	-1.0	-50.58	282.34	1.30	-49.28
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004778821	0	37	-1.0	-47.86	293.26	-0.46	-48.32
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778822	0	38	-1.0	-47.48	311.91	-0.48	-47.96
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778823	0	32	-1.0	-48.74	282.95	-0.94	-49.68
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=NN1CCF	REAL250004778824	0	32	-1.0	-44.24	287.11	0.01	-44.23
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=CS1	REAL250004778825	0	31	-1.0	-52.84	284.01	-0.79	-53.63
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)CCO1	REAL250004778826	0	31	-1.0	-48.23	266.80	-0.89	-49.12
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778827	0	35	-1.0	-57.22	306.44	0.15	-57.07
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778828	0	31	-1.0	-41.48	276.79	0.13	-41.35
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778829	0	33	-1.0	-55.80	285.29	1.72	-54.08
O=C([N-]S(=O)(=O)C1CCOC1)C1(CC(F)F)CCC1	REAL250004778830	0	35	-1.0	-52.04	298.82	1.10	-50.94
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004778831	0	33	-1.0	-45.27	287.34	1.20	-44.07
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC2=C(CCCC2)O1	REAL250004778832	0	36	-1.0	-52.44	305.71	1.46	-50.98
NC(=O)CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778833	0	29	-1.0	-47.05	259.82	-4.70	-51.75
O=C(CN1CCNC(=O)C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778834	0	35	-1.0	-49.47	289.91	-5.59	-55.06
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778835	0	33	-1.0	-47.89	285.27	-3.00	-50.89
N#CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC12CCC2	REAL250004778836	0	34	-1.0	-45.13	299.77	1.42	-43.71
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2(C1)CCOC2	REAL250004778837	0	37	-1.0	-50.07	305.19	-0.38	-50.45
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C2CCCC2=N1	REAL250004778838	0	35	-1.0	-55.51	301.12	0.84	-54.67
O=C([N-]S(=O)(=O)C1CCOC1)C1=COC2=C1CCCC2	REAL250004778839	0	36	-1.0	-53.78	304.25	1.42	-52.36
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778840	0	41	-1.0	-51.45	322.90	2.02	-49.43
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778841	0	27	-1.0	-49.01	253.00	-2.28	-51.29
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)C3CCOC3)C[C@@H]21	REAL250004778842	0	39	-1.0	-52.22	311.14	2.07	-50.15
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004778843	0	35	-1.0	-57.94	305.95	1.01	-56.93
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778844	0	35	-1.0	-46.51	294.61	1.19	-45.32
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778845	0	32	-1.0	-53.92	282.40	-0.52	-54.44
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778846	0	34	-1.0	-48.42	300.65	0.21	-48.21
O=C([N-]S(=O)(=O)C1CCOC1)C1=NN(CCF)C=C1	REAL250004778847	0	32	-1.0	-55.02	291.53	-0.47	-55.49
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC(=O)C1	REAL250004778848	0	34	-1.0	-46.41	287.78	-0.04	-46.45
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)S1	REAL250004778849	0	31	-1.0	-50.43	289.39	-0.56	-50.99
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778850	0	40	-1.0	-46.97	318.13	1.84	-45.13
O=C([N-]S(=O)(=O)C1CCOC1)C1C(F)(F)C12CC2	REAL250004778851	0	30	-1.0	-50.43	278.64	0.89	-49.54
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778852	0	34	-1.0	-42.76	306.40	-2.93	-45.69
COCC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)OC=C1	REAL250004778853	0	33	-1.0	-49.54	294.44	-1.42	-50.96
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2C=CCC(C2)C1	REAL250004778854	0	40	-1.0	-45.80	290.18	3.15	-42.65
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778855	0	32	-1.0	-51.84	284.84	-1.64	-53.48
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778856	0	31	-1.0	-48.41	273.97	-4.06	-52.47
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778857	0	35	-1.0	-52.01	305.39	-0.45	-52.46
O=C(COC1CCCOC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778858	0	37	-1.0	-51.79	310.21	-1.01	-52.80
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1F	REAL250004778859	0	29	-1.0	-49.54	270.10	-1.52	-51.06
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CCOC2)C1(F)F	REAL250004778860	0	32	-1.0	-48.26	279.74	0.51	-47.75
O=C([N-]S(=O)(=O)C1CCOC1)C(F)CC1CC1	REAL250004778861	0	32	-1.0	-48.36	282.22	0.86	-47.50
O=C([N-]S(=O)(=O)C1CCOC1)C1=NC=C(Cl)C=N1	REAL250004778862	0	27	-1.0	-53.29	268.57	-1.32	-54.61
O=C([N-]S(=O)(=O)C1CCOC1)C1COC(=O)N1	REAL250004778863	0	28	-1.0	-46.49	254.76	-4.91	-51.40
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1COC(=O)N1	REAL250004778864	0	28	-1.0	-47.10	255.21	-4.83	-51.93
CCC(CC(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250004778865	0	38	-1.0	-46.77	308.38	1.90	-44.87
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778866	0	33	-1.0	-53.18	284.02	1.40	-51.78
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2(CC(=O)N2)C1	REAL250004778867	0	34	-1.0	-55.91	292.10	-3.35	-59.26
O=C(CCOC1CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778868	0	33	-1.0	-47.51	288.56	-0.69	-48.20
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778869	0	33	-1.0	-49.14	292.57	-2.38	-51.52
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778870	0	31	-1.0	-48.72	284.44	0.27	-48.45
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778871	0	31	-1.0	-45.19	280.36	-3.34	-48.53
O=C([N-]S(=O)(=O)C1CCOC1)C(F)CC1CCCC1	REAL250004778872	0	38	-1.0	-49.23	312.62	1.85	-47.38
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2(C1)CCCO2	REAL250004778873	0	37	-1.0	-51.92	305.31	-0.13	-52.05
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1CCC2=CC=CC=C21	REAL250004778874	0	36	-1.0	-48.26	305.43	2.57	-45.69
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC(F)C1	REAL250004778875	0	32	-1.0	-45.10	272.06	0.35	-44.75
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778876	0	38	-1.0	-52.29	305.64	1.51	-50.78
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C(C)=CO1	REAL250004778877	0	35	-1.0	-56.06	308.07	1.00	-55.06
O=C([N-]S(=O)(=O)C1CCOC1)C12CCCC1CCC2	REAL250004778878	0	39	-1.0	-51.12	305.84	1.97	-49.15
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778879	0	41	-1.0	-44.30	323.23	-0.18	-44.48
CCSC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778880	0	32	-1.0	-49.01	285.22	0.36	-48.65
O=C(CC1COCCO1)[N-]S(=O)(=O)C1CCOC1	REAL250004778881	0	34	-1.0	-53.70	287.68	-1.62	-55.32
CC(C)(CC(=O)[N-]S(=O)(=O)C1CCOC1)C(C)(F)F	REAL250004778882	0	37	-1.0	-43.67	299.08	0.83	-42.84
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778883	0	38	-1.0	-48.76	306.88	1.56	-47.20
CC(CC(=O)[N-]S(=O)(=O)C1CCOC1)C(F)F	REAL250004778884	0	31	-1.0	-45.27	271.78	0.03	-45.24
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C(C)C=N1	REAL250004778885	0	34	-1.0	-49.94	293.26	0.34	-49.60
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCC2=CC=NN21	REAL250004778886	0	36	-1.0	-52.62	302.79	0.36	-52.26
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN=C2CCCC2=C1	REAL250004778887	0	35	-1.0	-53.29	300.83	0.97	-52.32
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778888	0	39	-1.0	-52.47	312.33	0.38	-52.09
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C(C)=N1	REAL250004778889	0	36	-1.0	-46.50	309.99	0.05	-46.45
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=NC(C)=N1	REAL250004778890	0	33	-1.0	-49.40	294.13	-0.67	-50.07
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=NS1	REAL250004778891	0	28	-1.0	-46.69	263.45	-0.74	-47.43
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004778892	0	31	-1.0	-53.04	284.84	-1.37	-54.41
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN=C(F)C(F)=C1	REAL250004778893	0	28	-1.0	-39.47	267.46	-0.93	-40.40
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778894	0	32	-1.0	-49.74	289.57	-0.98	-50.72
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778895	0	35	-1.0	-61.69	307.46	0.34	-61.35
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1CCC2=CC=CC=C21	REAL250004778896	0	36	-1.0	-49.42	305.02	2.58	-46.84
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778897	0	30	-1.0	-64.44	284.36	-0.87	-65.31
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C2CCOC2=C1	REAL250004778898	0	34	-1.0	-57.68	296.14	0.74	-56.94
O=C(CC1C[C@@H]2COC[C@H]12)[N-]S(=O)(=O)C1CCOC1	REAL250004778899	0	37	-1.0	-49.30	303.64	-0.19	-49.49
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778900	0	31	-1.0	-60.56	279.93	0.02	-60.54
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778901	0	30	-1.0	-49.56	280.41	-0.37	-49.93
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778902	0	34	-1.0	-45.51	287.05	0.53	-44.98
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778903	0	29	-1.0	-44.45	273.47	0.33	-44.12
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778904	0	38	-1.0	-50.64	309.31	1.84	-48.80
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778905	0	38	-1.0	-49.51	313.90	2.12	-47.39
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778906	0	38	0.0	-54.69	303.78	0.82	-53.87
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778906	1	38	0.0	-52.28	303.45	0.81	-51.47
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778907	0	35	-1.0	-45.92	301.39	1.55	-44.37
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN=C2OC=CC2=C1	REAL250004778908	0	31	-1.0	-52.27	282.62	-1.83	-54.10
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778909	0	38	-1.0	-44.53	304.49	1.37	-43.16
CCC(CC(=O)[N-]S(=O)(=O)C1CCOC1)OC	REAL250004778910	0	35	-1.0	-48.80	290.32	-0.12	-48.92
CCC(CC(=O)[N-]S(=O)(=O)C1CCOC1)C1CCC1	REAL250004778911	0	41	-1.0	-49.96	322.51	2.32	-47.64
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778912	0	35	-1.0	-52.11	305.33	0.74	-51.37
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778913	0	35	-1.0	-50.91	305.48	0.77	-50.14
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2CCC(C2)C1	REAL250004778914	0	39	-1.0	-51.78	302.22	1.82	-49.96
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778915	0	34	-1.0	-51.96	289.56	-0.17	-52.13
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778916	0	35	-1.0	-51.91	295.03	1.28	-50.63
CCCC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)OC=N1	REAL250004778917	0	34	-1.0	-51.58	298.40	-2.42	-54.00
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004778918	0	34	-1.0	-53.87	293.26	0.20	-53.67
O=C([N-]S(=O)(=O)C1CCOC1)C1=C2C=CNC2=CN=C1	REAL250004778919	0	32	-1.0	-60.77	284.09	-0.91	-61.68
CC12CC(C(=O)[N-]S(=O)(=O)C3CCOC3)(C1)CO2	REAL250004778920	0	34	-1.0	-46.39	288.62	-1.08	-47.47
O=C([N-]S(=O)(=O)C1CCOC1)C12CC(CO1)CCC2	REAL250004778921	0	37	-1.0	-54.14	295.03	-0.38	-54.52
O=C([N-]S(=O)(=O)C1CCOC1)C12CC(C1)CO2	REAL250004778922	0	31	-1.0	-50.27	266.56	-1.55	-51.82
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1CC=CCC1	REAL250004778923	0	33	-1.0	-46.79	277.07	0.99	-45.80
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778924	0	31	-1.0	-50.06	273.32	-0.36	-50.42
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CC2=CN=NN21	REAL250004778925	0	31	-1.0	-59.56	280.38	-0.46	-60.02
C#CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004778926	0	37	-1.0	-49.84	306.81	2.54	-47.30
O=C([N-]S(=O)(=O)C1CCOC1)C1(C(F)F)CCCO1	REAL250004778927	0	33	-1.0	-54.86	289.22	-1.13	-55.99
O=C([N-]S(=O)(=O)C1CCOC1)C1(N2C=NC=N2)CC1	REAL250004778928	0	32	-1.0	-44.33	286.01	1.56	-42.77
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778929	0	35	-1.0	-55.48	307.63	1.01	-54.47
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778930	0	32	-1.0	-52.82	288.81	1.12	-51.70
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778931	0	38	-1.0	-48.90	311.15	1.80	-47.10
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=NNC1=O	REAL250004778932	0	31	-1.0	-43.25	280.28	-3.08	-46.33
O=C([N-]S(=O)(=O)C1CCOC1)C1=C2C=CC=CN2N=N1	REAL250004778933	0	31	-1.0	-60.14	281.71	-0.91	-61.05
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778934	0	30	-1.0	-48.57	272.32	-0.52	-49.09
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778935	0	32	-1.0	-40.30	279.60	-0.13	-40.43
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778936	0	33	-1.0	-52.98	292.62	1.99	-50.99
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1C	REAL250004778937	0	35	-1.0	-48.88	301.65	0.87	-48.01
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778938	0	32	-1.0	-42.38	291.94	-0.02	-42.40
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC2=CC=CC=C2C1	REAL250004778939	0	34	-1.0	-51.55	299.59	2.62	-48.93
CC12CC(C(=O)[N-]S(=O)(=O)C3CCOC3)(C1)OC2	REAL250004778940	0	34	-1.0	-50.93	288.43	-1.05	-51.98
O=C([N-]S(=O)(=O)C1CCOC1)C1(C2CC2)CCCO1	REAL250004778941	0	37	-1.0	-49.31	305.25	0.52	-48.79
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004778942	0	32	-1.0	-45.40	276.84	0.52	-44.88
CCSCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778943	0	29	-1.0	-47.66	266.67	-0.20	-47.86
CN1C=NC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C1=O	REAL250004778944	0	31	-1.0	-62.55	277.93	-0.29	-62.84
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778945	0	41	-1.0	-46.07	328.60	2.87	-43.20
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004778946	0	33	-1.0	-51.72	279.69	-0.30	-52.02
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN=C2N=CC=CN12	REAL250004778947	0	31	-1.0	-54.69	279.88	2.04	-52.65
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C1CCOC1)C2	REAL250004778948	0	37	-1.0	-46.55	306.46	-0.47	-47.02
O=C([N-]S(=O)(=O)C1CCOC1)C12COC(C=CC1)C2	REAL250004778949	0	35	-1.0	-49.84	289.61	-0.65	-50.49
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778950	0	31	-1.0	-56.31	287.56	2.08	-54.23
O=C([N-]S(=O)(=O)C1CCOC1)C12COC(C1)CCC2	REAL250004778951	0	37	-1.0	-49.44	294.08	-0.50	-49.94
O=C([N-]S(=O)(=O)C1CCOC1)C12CCC(CO1)C2	REAL250004778952	0	34	-1.0	-54.06	283.03	-0.99	-55.05
CC12CCC(C(=O)[N-]S(=O)(=O)C3CCOC3)(CO1)C2	REAL250004778953	0	37	-1.0	-50.17	304.37	-0.48	-50.65
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2(CC2F)C1	REAL250004778954	0	33	-1.0	-52.34	288.54	1.26	-51.08
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778955	0	33	-1.0	-46.31	288.57	0.63	-45.68
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004778957	0	38	-1.0	-48.69	320.48	2.64	-46.05
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778958	0	36	-1.0	-50.18	294.53	1.65	-48.53
N#CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC2C=CC1C2	REAL250004778959	0	35	-1.0	-45.17	297.26	1.24	-43.93
COCCOCC=CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778960	0	37	-1.0	-52.55	324.56	-1.64	-54.19
CC1=CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004778961	0	36	-1.0	-47.36	297.26	1.56	-45.80
CC[C@H](CC(=O)[N-]S(=O)(=O)C1CCOC1)C(C)C	REAL250004778962	0	40	-1.0	-49.52	306.14	1.33	-48.19
CC1=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)SC=C1	REAL250004778963	0	32	-1.0	-50.13	292.06	1.16	-48.97
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1CCOC1	REAL250004778964	0	33	-1.0	-48.06	276.01	1.18	-46.88
CCC(C(=O)[N-]S(=O)(=O)C1CCOC1)N1C=NC=N1	REAL250004778965	0	34	-1.0	-44.56	291.13	1.63	-42.93
C#CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCOC1	REAL250004778966	0	35	-1.0	-50.40	298.37	-0.15	-50.55
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1CCOC1	REAL250004778967	0	34	-1.0	-53.71	292.83	-0.64	-54.35
CCC=CC=CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778968	0	33	-1.0	-48.91	291.99	1.28	-47.63
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN2N=CC=C2C=C1	REAL250004778969	0	32	-1.0	-52.79	287.45	0.68	-52.11
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778970	0	36	-1.0	-47.74	301.09	-0.25	-47.99
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004778971	0	33	-1.0	-50.21	278.71	1.00	-49.21
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=NC2=C1CCC2	REAL250004778972	0	35	-1.0	-49.51	297.61	0.91	-48.60
O=C([N-]S(=O)(=O)C1CCOC1)C1CCOC(=O)CC1	REAL250004778973	0	35	-1.0	-52.41	293.08	0.21	-52.20
O=C(CCCCCF)[N-]S(=O)(=O)C1CCOC1	REAL250004778974	0	34	-1.0	-47.46	293.23	0.94	-46.52
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1C	REAL250004778975	0	34	-1.0	-52.26	296.61	-1.60	-53.86
O=C([N-]S(=O)(=O)C1CCOC1)C1CC(=O)CO1	REAL250004778976	0	29	-1.0	-46.74	261.44	-1.98	-48.72
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778977	0	30	-1.0	-51.58	272.64	-2.13	-53.71
O=C(CC1CC(C(F)F)C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778978	0	35	-1.0	-46.34	301.74	1.38	-44.96
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778979	0	31	-1.0	-51.13	277.06	-2.21	-53.34
O=C([N-]S(=O)(=O)C1CCOC1)[C@]12C[C@H]1[C@H](F)C2	REAL250004778980	0	30	-1.0	-54.37	268.23	0.58	-53.79
O=C([N-]S(=O)(=O)C1CCOC1)C1=NC=C(F)C=N1	REAL250004778981	0	27	-1.0	-53.14	258.21	-1.75	-54.89
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=NN1CC1CC1	REAL250004778982	0	36	-1.0	-46.89	303.79	1.60	-45.29
CC1(C)COCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778983	0	39	-1.0	-45.65	303.15	-0.42	-46.07
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CC2=NN=CN21	REAL250004778984	0	31	-1.0	-46.92	277.12	2.17	-44.75
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC(F)(F)CO1	REAL250004778985	0	33	-1.0	-49.84	288.69	-0.07	-49.91
CC1=NN(CC(=O)[N-]S(=O)(=O)C2CCOC2)N=N1	REAL250004778986	0	30	-1.0	-52.45	274.98	-2.48	-54.93
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C2C=COC2=C1	REAL250004778987	0	32	-1.0	-56.37	287.49	1.24	-55.13
CCN1N=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1C	REAL250004778988	0	35	-1.0	-58.21	304.77	-0.12	-58.33
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778989	0	36	-1.0	-50.33	296.55	1.85	-48.48
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778990	0	36	-1.0	-55.83	306.79	2.47	-53.36
O=C([N-]S(=O)(=O)C1CCOC1)C1=CCCOC1	REAL250004778991	0	31	-1.0	-51.74	267.36	-1.32	-53.06
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN2N=NC=C2C=C1	REAL250004778992	0	31	-1.0	-51.38	282.14	-0.62	-52.00
O=C(CC1CC2(CCC2)C1)[N-]S(=O)(=O)C1CCOC1	REAL250004778993	0	39	-1.0	-48.40	319.45	2.47	-45.93
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC2=CC=NN2C1	REAL250004778994	0	36	-1.0	-46.32	303.89	0.05	-46.27
CN1C=C(OCC(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004778995	0	33	-1.0	-54.10	296.40	-0.96	-55.06
C=CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004778996	0	33	-1.0	-49.26	277.39	1.07	-48.19
O=C([N-]S(=O)(=O)C1CCOC1)C12CCC(C1)OC2	REAL250004778997	0	34	-1.0	-49.98	282.74	-1.10	-51.08
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004778998	0	41	-1.0	-51.83	320.04	2.02	-49.81
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CCOC3)C[C@H]12	REAL250004778999	0	33	-1.0	-53.01	281.29	1.10	-51.91
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004779000	0	32	-1.0	-50.80	287.66	0.25	-50.55
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2=CC=CN=C2C1	REAL250004779001	0	35	-1.0	-51.21	299.83	0.75	-50.46
O=C([N-]S(=O)(=O)C1CCOC1)C1COC(=O)O1	REAL250004779002	0	27	-1.0	-48.21	251.01	-1.18	-49.39
CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCOC1	REAL250004779003	0	36	-1.0	-47.73	295.22	-0.88	-48.61
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004779004	0	33	-1.0	-47.78	275.98	1.04	-46.74
O=C([N-]S(=O)(=O)C1CCOC1)C1COC2COCC21	REAL250004779005	0	35	-1.0	-47.99	284.45	-2.79	-50.78
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004779006	0	31	-1.0	-57.26	277.64	-0.34	-57.60
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004779007	0	36	-1.0	-52.31	292.60	-0.15	-52.46
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=NN1C	REAL250004779008	0	32	-1.0	-58.09	282.96	-0.99	-59.08
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C2	REAL250004779009	0	37	-1.0	-50.60	311.76	2.16	-48.44
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC2C1C2(F)F	REAL250004779010	0	33	-1.0	-46.62	287.66	1.21	-45.41
O=C(CC12CCC(CC1)C2)[N-]S(=O)(=O)C1CCOC1	REAL250004779011	0	39	-1.0	-48.05	305.96	2.01	-46.04
CCCOCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004779012	0	38	-1.0	-47.89	320.66	0.08	-47.81
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN2C=NN=C2C=N1	REAL250004779013	0	30	-1.0	-49.11	277.08	0.26	-48.85
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004779014	0	43	-1.0	-46.42	327.78	1.95	-44.47
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCOC3)C[C@@H]12	REAL250004779015	0	34	-1.0	-53.77	294.50	-0.55	-54.32
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)CO1	REAL250004779016	0	39	-1.0	-46.16	310.35	-0.19	-46.35
O=C([N-]S(=O)(=O)C1CCOC1)C12CCCC1C2(F)F	REAL250004779017	0	33	-1.0	-52.65	288.07	1.19	-51.46
O=C([N-]S(=O)(=O)C1CCOC1)C1=C(C2CC2)C=CO1	REAL250004779018	0	33	-1.0	-56.40	290.41	0.91	-55.49
CC1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CCCO1	REAL250004779019	0	36	-1.0	-50.25	289.91	0.06	-50.19
O=C([N-]S(=O)(=O)C1CCOC1)C1C2C3CC1C(=O)C32	REAL250004779020	0	33	-1.0	-43.86	282.78	0.52	-43.34
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CN2N=NC=C12	REAL250004779021	0	31	-1.0	-49.49	279.74	-0.40	-49.89
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1CCOC1	REAL250004779022	0	36	-1.0	-50.46	302.88	1.94	-48.52
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004779023	0	35	-1.0	-52.11	304.89	-0.43	-52.54
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004779024	0	40	-1.0	-47.58	317.20	1.76	-45.82
O=C([N-]S(=O)(=O)C1CCOC1)C12CCC(F)(CC1)C2	REAL250004779025	0	36	-1.0	-47.44	297.48	1.35	-46.09
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004779026	0	39	-1.0	-52.50	321.11	2.30	-50.20
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCC12CCC2	REAL250004779027	0	39	-1.0	-49.98	310.03	2.01	-47.97
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1CC1(F)F	REAL250004779028	0	26	-1.0	-49.51	244.68	-0.55	-50.06
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1CC1(F)F	REAL250004779029	0	26	-1.0	-45.90	245.85	-0.57	-46.47
CC12CC(CC(=O)[N-]S(=O)(=O)C3CCOC3)(C1)CO2	REAL250004779030	0	37	-1.0	-48.88	304.84	-0.38	-49.26
O=C([N-]S(=O)(=O)C1CCOC1)C1=CN=C2C=CC=CN12	REAL250004779031	0	32	-1.0	-58.52	284.70	1.48	-57.04
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCOC3)C[C@@H]12	REAL250004779032	0	33	-1.0	-50.49	282.27	1.14	-49.35
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1C#N	REAL250004779033	0	32	-1.0	-46.61	295.49	-0.03	-46.64
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1CCC(=O)O1	REAL250004779034	0	29	-1.0	-54.00	260.46	-0.36	-54.36
O=C([N-]S(=O)(=O)C1CCOC1)C(F)C1CCC1	REAL250004779035	0	32	-1.0	-48.91	274.92	0.55	-48.36
O=C([N-]S(=O)(=O)C1CCOC1)C(F)C1CCOC1	REAL250004779036	0	33	-1.0	-46.53	279.62	-1.46	-47.99
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004779037	0	39	-1.0	-52.39	316.93	1.05	-51.34
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2(CCC2)CO1	REAL250004779038	0	37	-1.0	-51.79	305.74	0.73	-51.06
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2(CC(F)C2)C1	REAL250004779039	0	36	-1.0	-50.12	304.89	1.74	-48.38
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC2=CN=NN2C=C1	REAL250004779040	0	31	-1.0	-48.28	281.73	-0.53	-48.81
O=C([N-]S(=O)(=O)C1CCOC1)C12CC(C1)OC2	REAL250004779041	0	31	-1.0	-46.24	266.54	-1.70	-47.94
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004779042	0	31	-1.0	-53.72	280.95	-2.82	-56.54
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004779043	0	32	-1.0	-46.68	286.32	0.82	-45.86
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004779044	0	36	-1.0	-44.32	299.71	-2.48	-46.80
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004779045	0	38	-1.0	-51.51	308.91	1.55	-49.96
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004779046	0	33	-1.0	-50.32	274.90	-1.49	-51.81
CC1(C)CC(CC(=O)[N-]S(=O)(=O)C2CCOC2)CO1	REAL250004779047	0	39	-1.0	-47.41	317.91	-0.00	-47.41
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCCC(=O)C1	REAL250004779048	0	37	-1.0	-47.96	302.01	0.70	-47.26
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004779049	0	34	-1.0	-45.50	299.79	-1.17	-46.67
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC2(CCC2)O1	REAL250004779050	0	37	-1.0	-53.00	306.67	0.92	-52.08
CC1CCCC(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004779051	0	41	-1.0	-50.35	315.80	2.11	-48.24
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C2CCC2=C1	REAL250004779052	0	33	-1.0	-57.03	287.98	2.26	-54.77
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@@H]1C(F)F	REAL250004779053	0	29	-1.0	-52.40	256.20	0.13	-52.27
O=C([N-]S(=O)(=O)C1CCOC1)C1=NC2=NC=CN2C=C1	REAL250004779054	0	31	-1.0	-56.70	282.17	1.88	-54.82
CC1=NNC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1Cl	REAL250004779055	0	29	-1.0	-47.04	278.27	-1.73	-48.77
N#CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC(=O)C1	REAL250004779056	0	29	-1.0	-44.95	271.13	-0.97	-45.92
CC12CC(C(=O)[N-]S(=O)(=O)C3CCOC3)(C1)CCO2	REAL250004779057	0	37	-1.0	-47.59	300.95	-0.37	-47.96
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004779058	0	35	-1.0	-48.26	298.15	0.54	-47.72
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1CCOC1	REAL250004779059	0	34	-1.0	-52.98	288.97	0.19	-52.79
O=C([N-]S(=O)(=O)C1CCOC1)C1CC(C2CCC2)C1	REAL250004779060	0	39	-1.0	-49.10	319.21	2.56	-46.54
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)C=CCCC1	REAL250004779061	0	36	-1.0	-50.68	292.87	1.37	-49.31
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CC2=C1COC2	REAL250004779062	0	34	-1.0	-52.05	293.24	0.14	-51.91
CC1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)CCS1	REAL250004779063	0	36	-1.0	-45.20	296.35	1.58	-43.62
O=C([N-]S(=O)(=O)C1CCOC1)C1(C2CCC2)CC1	REAL250004779064	0	36	-1.0	-50.44	294.94	1.77	-48.67
O=C([N-]S(=O)(=O)C1CCOC1)C1(C2=CC=NC=C2)CC1	REAL250004779065	0	35	-1.0	-47.97	298.74	1.53	-46.44
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004779066	0	34	-1.0	-46.24	287.64	0.56	-45.68
COC1CC(CCC(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004779067	0	39	-1.0	-48.59	325.33	0.27	-48.32
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2CCOC2)=NO1	REAL250004779068	0	34	-1.0	-51.97	297.27	0.23	-51.74
O=C([N-]S(=O)(=O)C1CCOC1)C1(F)CC2(CCC2)C1	REAL250004779069	0	36	-1.0	-46.47	304.43	1.67	-44.80
O=C([N-]S(=O)(=O)C1CCOC1)C1=NNC=C1C1CCC1	REAL250004779070	0	36	-1.0	-47.26	305.48	-0.19	-47.45
O=C([N-]S(=O)(=O)C1CCOC1)C1=C(C2CCC2)C=NN1	REAL250004779070	1	36	-1.0	-47.26	305.48	-0.19	-47.45
O=C([N-]S(=O)(=O)C1CCOC1)[C@]12COC[C@H]1C2(F)F	REAL250004779071	0	31	-1.0	-49.47	280.44	-1.39	-50.86
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1CCOC1	REAL250004779072	0	28	-1.0	-54.81	257.70	0.35	-54.46
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004779073	0	36	-1.0	-43.80	299.21	-2.77	-46.57
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=CS1	REAL250004779074	0	32	-1.0	-49.55	289.35	1.23	-48.32
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004779075	0	38	0.0	-54.83	307.71	0.95	-53.88
O=C([N-]S(=O)(=O)C1CCOC1)C(F)C1CCOCC1	REAL250004779076	0	36	-1.0	-46.24	302.08	-0.70	-46.94
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004779077	0	34	-1.0	-47.77	286.30	0.28	-47.49
N#CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC2CC2C1	REAL250004779078	0	34	-1.0	-43.69	289.63	0.90	-42.79
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004779079	0	36	-1.0	-51.12	301.63	-2.63	-53.75
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004779080	0	34	-1.0	-51.42	289.80	-2.53	-53.95
CC1CC(CC(=O)[N-]S(=O)(=O)C2CCOC2)C(C)O1	REAL250004779081	0	39	-1.0	-48.78	319.55	0.07	-48.71
O=C([N-]S(=O)(=O)C1CCOC1)C1=COC(Cl)=C1	REAL250004779082	0	26	-1.0	-49.43	260.10	-0.59	-50.02
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)SC(F)=C1	REAL250004779083	0	29	-1.0	-46.79	274.79	0.57	-46.22
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)[C@@H]1C(F)F	REAL250004779084	0	35	-1.0	-53.00	291.00	1.23	-51.77
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC(C2CC2)=CC=N1	REAL250004779085	0	35	-1.0	-57.09	305.61	1.09	-56.00
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004779086	0	37	-1.0	-45.98	314.89	0.97	-45.01
O=C([N-]S(=O)(=O)C1CCOC1)C1C2C3CC1CC32	REAL250004779087	0	34	-1.0	-49.97	279.98	1.43	-48.54
O=C([N-]S(=O)(=O)C1CCOC1)C1CC(N2C=CN=C2)C1	REAL250004779088	0	36	-1.0	-47.87	304.84	1.71	-46.16
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1CCOC1	REAL250004779089	0	33	-1.0	-51.98	284.68	1.21	-50.77
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CN1C	REAL250004779090	0	33	-1.0	-61.79	288.66	0.89	-60.90
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004779091	0	38	0.0	-63.59	324.62	1.12	-62.47
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004779092	0	41	0.0	-42.44	315.23	1.64	-40.80
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004779092	1	41	0.0	-42.44	315.23	1.64	-40.80
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004779093	0	36	-1.0	-52.62	310.58	2.85	-49.77
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004779094	0	28	-1.0	-48.28	258.90	-3.78	-52.06
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004779095	0	33	-1.0	-47.30	302.40	2.89	-44.41
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004779096	0	40	-1.0	-54.64	338.93	3.32	-51.32
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004779097	0	40	-1.0	-49.20	318.52	2.11	-47.09
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004779098	0	40	-1.0	-52.58	339.78	4.48	-48.10
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004779099	0	37	-1.0	-51.46	323.77	4.77	-46.69
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004779100	0	45	-1.0	-48.78	345.14	5.21	-43.57
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004779101	0	42	-1.0	-49.63	346.71	5.64	-43.99
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004779102	0	43	-1.0	-51.04	331.31	4.82	-46.22
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004779103	0	36	-1.0	-47.64	309.33	4.45	-43.19
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004779104	0	35	-1.0	-50.05	297.90	2.62	-47.43
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004779105	0	36	-1.0	-47.90	315.53	4.08	-43.82
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004779106	0	33	-1.0	-52.48	285.34	2.29	-50.19
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004779107	0	36	-1.0	-50.98	311.01	3.95	-47.03
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004779108	0	36	-1.0	-52.34	315.91	4.10	-48.24
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004779109	0	37	-1.0	-52.25	317.87	3.66	-48.59
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004779110	0	40	-1.0	-51.79	332.33	3.70	-48.09
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004779111	0	36	-1.0	-57.62	307.48	4.44	-53.18
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004779112	0	36	-1.0	-53.52	302.93	4.38	-49.14
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004779113	0	42	-1.0	-48.53	346.70	5.77	-42.76
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004779114	0	42	-1.0	-49.62	327.47	4.54	-45.08
CCCCCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779115	0	41	-1.0	-47.85	329.78	4.31	-43.54
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004779116	0	33	-1.0	-52.26	294.09	3.26	-49.00
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004779117	0	36	-1.0	-51.68	303.66	3.04	-48.64
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004779118	0	40	-1.0	-50.07	320.65	4.49	-45.58
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004779119	0	33	-1.0	-53.26	285.66	2.28	-50.98
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004779120	0	40	-1.0	-55.84	332.40	3.68	-52.16
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004779121	0	37	-1.0	-47.05	323.73	4.79	-42.26
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004779122	0	39	-1.0	-49.49	308.35	3.85	-45.64
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004779123	0	39	-1.0	-52.22	318.98	5.00	-47.22
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004779124	0	42	-1.0	-52.64	340.36	5.67	-46.97
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004779125	0	42	-1.0	-54.72	345.73	5.70	-49.02
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004779126	0	45	-1.0	-48.07	351.90	5.39	-42.68
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004779127	0	36	-1.0	-51.65	309.34	4.45	-47.20
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004779128	0	33	-1.0	-51.39	294.11	3.31	-48.08
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004779129	0	41	-1.0	-46.17	318.48	3.78	-42.39
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004779130	0	39	-1.0	-52.23	322.87	2.53	-49.70
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004779131	0	38	-1.0	-56.56	320.37	3.10	-53.46
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1	REAL250004779132	0	42	-1.0	-53.15	345.81	5.82	-47.33
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004779133	0	42	-1.0	-52.38	340.35	5.68	-46.70
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004779134	0	39	-1.0	-54.27	324.33	5.05	-49.22
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004779135	0	42	-1.0	-54.81	341.29	5.59	-49.22
CCCC(C)CS(=O)(=O)[N-]C(=O)COCC	REAL250004779136	0	36	-1.0	-50.75	299.87	2.20	-48.55
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004779137	0	41	-1.0	-48.06	325.85	4.05	-44.01
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004779138	0	36	-1.0	-51.76	307.33	2.08	-49.68
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004779139	0	40	-1.0	-49.02	319.31	4.42	-44.60
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004779140	0	39	-1.0	-52.14	325.57	3.87	-48.27
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004779141	0	42	-1.0	-49.61	342.06	5.45	-44.16
CCCC(C)CS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004779142	0	34	-1.0	-51.04	309.17	3.05	-47.99
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004779143	0	37	-1.0	-54.05	307.00	4.24	-49.81
CCCC(C)CS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004779144	0	37	-1.0	-44.33	314.79	-0.92	-45.25
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004779145	0	36	-1.0	-50.26	306.90	3.00	-47.26
CCCC(C)CS(=O)(=O)[N-]C(=O)CCSCC	REAL250004779146	0	39	-1.0	-45.86	331.49	4.11	-41.75
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(CC)O1	REAL250004779147	0	39	-1.0	-53.02	328.74	3.89	-49.13
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(CC)=NN1	REAL250004779148	0	39	-1.0	-47.06	327.44	2.01	-45.05
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004779149	0	43	-1.0	-50.00	343.21	3.08	-46.92
CCCC(C)CS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004779150	0	38	-1.0	-50.00	310.41	1.26	-48.74
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004779151	0	38	-1.0	-46.03	319.40	3.67	-42.36
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCOC	REAL250004779152	0	39	-1.0	-49.66	320.46	1.82	-47.84
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)OCC	REAL250004779153	0	39	-1.0	-51.48	320.09	2.91	-48.57
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCOCC	REAL250004779154	0	42	-1.0	-49.60	342.32	2.79	-46.81
CCCC(C)CS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004779155	0	42	-1.0	-46.32	341.09	2.77	-43.55
CCCC(C)CS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004779156	0	40	-1.0	-54.33	335.53	1.98	-52.35
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004779157	0	37	-1.0	-58.03	308.27	2.83	-55.20
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004779158	0	40	-1.0	-49.03	337.88	3.13	-45.90
CCCC(C)CS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004779159	0	40	-1.0	-51.24	331.54	3.79	-47.45
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004779160	0	39	-1.0	-53.68	324.32	5.06	-48.62
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004779161	0	42	-1.0	-48.76	328.49	4.58	-44.18
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004779162	0	42	-1.0	-52.95	335.80	5.55	-47.40
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004779163	0	36	-1.0	-47.52	315.29	3.91	-43.61
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779164	0	47	-1.0	-47.96	362.81	6.10	-41.86
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC)CC	REAL250004779165	0	41	-1.0	-48.12	320.10	4.52	-43.60
CCCCCCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779166	0	44	-1.0	-47.71	351.28	5.09	-42.62
CCCC(C)CS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004779167	0	39	-1.0	-55.35	326.08	0.31	-55.04
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004779168	0	40	-1.0	-54.04	321.39	3.00	-51.04
CCCC(C)CS(=O)(=O)[N-]C(=O)CSCCOC	REAL250004779169	0	40	-1.0	-47.55	343.49	2.38	-45.17
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC1OCC	REAL250004779170	0	40	-1.0	-47.89	331.38	2.67	-45.22
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004779171	0	37	-1.0	-44.27	309.31	2.98	-41.29
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1CC	REAL250004779172	0	40	-1.0	-44.08	328.11	3.66	-40.42
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004779173	0	39	-1.0	-46.48	324.51	0.51	-45.97
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004779174	0	36	-1.0	-53.23	307.26	3.11	-50.12
C=CCSCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779175	0	37	-1.0	-49.16	322.63	3.87	-45.29
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004779176	0	36	-1.0	-52.70	303.23	2.93	-49.77
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004779177	0	40	-1.0	-54.57	327.16	4.74	-49.83
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004779178	0	40	-1.0	-47.31	335.91	2.78	-44.53
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004779179	0	39	-1.0	-48.08	327.45	3.89	-44.19
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004779180	0	38	-1.0	-47.32	324.09	3.15	-44.17
CCCC(C)CS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004779181	0	43	-1.0	-51.48	344.81	4.25	-47.23
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)NC(=O)CC	REAL250004779182	0	42	-1.0	-46.20	344.82	1.32	-44.88
CCCC(C)CS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004779183	0	39	-1.0	-47.53	327.70	2.95	-44.58
CCCC(C)CS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004779184	0	39	-1.0	-57.20	321.56	2.00	-55.20
CCCC(C)CS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004779185	0	39	-1.0	-49.59	328.09	3.94	-45.65
CCCCSCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779186	0	42	-1.0	-48.76	352.81	4.89	-43.87
CCCC(C)CS(=O)(=O)[N-]C(=O)CSC	REAL250004779187	0	33	-1.0	-48.97	288.35	2.41	-46.56
CCCC(C)CS(=O)(=O)[N-]C(=O)CCSC	REAL250004779188	0	36	-1.0	-45.77	310.03	3.22	-42.55
CCCC(C)CS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004779189	0	42	-1.0	-49.99	344.69	4.42	-45.57
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004779190	0	40	-1.0	-58.92	330.25	4.78	-54.14
CCCCCCCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779191	0	47	-1.0	-47.53	372.78	5.87	-41.66
CCCSCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779192	0	39	-1.0	-49.03	331.32	4.10	-44.93
CCCC(C)CS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004779193	0	40	-1.0	-50.08	322.89	4.68	-45.40
CCCC(C)CS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004779194	0	44	-1.0	-50.40	345.65	5.85	-44.55
CCCC(C)CS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004779195	0	40	-1.0	-51.98	320.72	4.56	-47.42
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004779196	0	36	-1.0	-51.04	298.24	1.96	-49.08
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004779197	0	39	-1.0	-48.98	323.80	3.12	-45.86
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC)OCC	REAL250004779198	0	42	-1.0	-50.50	341.11	3.77	-46.73
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004779199	0	45	-1.0	-51.84	361.69	4.39	-47.45
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779200	0	42	-1.0	-49.48	337.95	4.79	-44.69
CCCC(C)CS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004779201	0	35	-1.0	-63.26	306.82	-0.91	-64.17
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004779202	0	43	-1.0	-51.92	351.52	4.52	-47.40
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004779203	0	36	-1.0	-51.04	298.24	1.96	-49.08
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004779204	0	42	-1.0	-47.67	333.18	4.77	-42.90
CCCC(C)CS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004779205	0	39	-1.0	-51.08	320.14	2.94	-48.14
C=CCCOCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779206	0	40	-1.0	-50.29	334.18	3.57	-46.72
CCCC(C)CS(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004779207	0	43	-1.0	-48.06	354.44	1.28	-46.78
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004779208	0	37	-1.0	-44.81	305.83	-0.45	-45.26
CCCOCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779209	0	39	-1.0	-50.64	321.36	3.00	-47.64
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779210	0	45	-1.0	-51.32	363.09	4.48	-46.84
CCCC(C)CS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004779211	0	45	-1.0	-50.44	360.43	4.30	-46.14
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCCOC	REAL250004779212	0	42	-1.0	-47.37	341.96	2.60	-44.77
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779213	0	43	-1.0	-51.30	354.40	4.26	-47.04
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004779214	0	35	-1.0	-50.74	311.02	2.16	-48.58
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC)OC	REAL250004779215	0	39	-1.0	-49.69	319.29	2.82	-46.87
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004779216	0	36	-1.0	-48.08	301.85	2.54	-45.54
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004779217	0	39	-1.0	-51.26	328.12	2.76	-48.50
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004779218	0	42	-1.0	-49.82	346.71	5.63	-44.19
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CC	REAL250004779219	0	41	-1.0	-49.82	319.95	3.68	-46.14
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004779220	0	45	-1.0	-49.39	338.25	4.94	-44.45
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004779221	0	39	-1.0	-49.71	318.10	2.53	-47.18
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004779222	0	43	-1.0	-48.25	332.31	2.49	-45.76
CCCC(C)CC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779223	0	44	-1.0	-47.50	343.24	4.74	-42.76
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004779224	0	47	-1.0	-47.64	360.40	5.24	-42.40
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004779225	0	40	-1.0	-47.22	318.47	2.14	-45.08
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004779226	0	32	-1.0	-54.85	288.63	1.19	-53.66
CCC=C(C)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779227	0	39	-1.0	-51.46	316.30	4.18	-47.28
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004779228	0	35	-1.0	-53.22	299.74	-0.38	-53.60
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004779229	0	42	-1.0	-50.62	327.69	4.38	-46.24
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004779230	0	32	-1.0	-53.23	280.18	-1.20	-54.43
CCCC(C)CS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004779231	0	40	-1.0	-50.87	336.92	-0.29	-51.16
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004779232	0	43	-1.0	-49.17	341.19	5.19	-43.98
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004779233	0	47	-1.0	-48.22	363.52	5.22	-43.00
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(CC)C(C)C	REAL250004779234	0	47	-1.0	-48.36	353.50	4.94	-43.42
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)COC	REAL250004779235	0	39	-1.0	-46.26	318.67	1.74	-44.52
C=CCOCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779236	0	37	-1.0	-51.02	312.77	2.78	-48.24
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004779237	0	39	-1.0	-53.12	325.46	2.65	-50.47
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004779238	0	39	-1.0	-51.71	328.86	2.95	-48.76
CCCCOCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779239	0	42	-1.0	-50.52	342.86	3.79	-46.73
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004779240	0	43	-1.0	-47.33	336.20	2.82	-44.51
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004779241	0	39	-1.0	-46.22	328.43	3.78	-42.44
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004779242	0	40	-1.0	-51.07	330.36	5.52	-45.55
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004779243	0	45	-1.0	-49.96	348.31	5.14	-44.82
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004779244	0	39	-1.0	-47.98	318.40	4.32	-43.66
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004779245	0	41	-1.0	-47.91	319.86	3.81	-44.10
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004779246	0	40	-1.0	-46.65	326.85	4.27	-42.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004779247	0	44	-1.0	-46.95	331.75	4.13	-42.82
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004779248	0	39	-1.0	-52.54	311.74	2.40	-50.14
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004779249	0	41	-1.0	-46.28	318.70	2.27	-44.01
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)CCC	REAL250004779250	0	41	-1.0	-48.85	325.46	4.04	-44.81
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004779251	0	38	-1.0	-54.09	317.95	1.03	-53.06
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004779252	0	44	-1.0	-48.39	342.02	4.44	-43.95
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004779253	0	37	-1.0	-48.84	300.83	3.76	-45.08
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(CC)OC=N1	REAL250004779254	0	38	-1.0	-53.81	319.65	0.37	-53.44
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004779255	0	42	-1.0	-46.96	353.02	4.77	-42.19
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004779256	0	40	-1.0	-48.03	319.51	2.01	-46.02
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004779257	0	45	-1.0	-49.89	341.79	4.94	-44.95
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004779258	0	39	-1.0	-51.69	326.14	4.18	-47.51
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004779259	0	39	-1.0	-48.70	313.20	4.05	-44.65
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)CC	REAL250004779260	0	44	-1.0	-46.34	332.71	4.26	-42.08
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004779261	0	38	-1.0	-49.38	314.13	3.23	-46.15
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004779262	0	45	-1.0	-49.73	347.18	5.13	-44.60
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CC)CC1	REAL250004779263	0	39	-1.0	-51.22	318.35	3.97	-47.25
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004779264	0	36	-1.0	-51.27	310.97	3.89	-47.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004779265	0	39	-1.0	-53.70	325.14	3.75	-49.95
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004779266	0	42	-1.0	-48.26	335.01	4.83	-43.43
C=CCOCCCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779267	0	43	-1.0	-49.68	355.22	3.36	-46.32
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004779268	0	35	-1.0	-50.52	293.05	1.85	-48.67
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004779269	0	35	-1.0	-42.63	304.92	3.14	-39.49
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004779270	0	39	-1.0	-48.22	315.79	4.10	-44.12
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004779271	0	39	-1.0	-49.05	327.44	3.72	-45.33
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004779272	0	47	-1.0	-48.22	353.39	5.04	-43.18
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004779273	0	38	-1.0	-55.07	314.80	3.11	-51.96
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CC)CCC1	REAL250004779274	0	42	-1.0	-51.39	329.03	4.28	-47.11
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004779275	0	45	-1.0	-49.87	347.51	5.58	-44.29
CCCC(C)CS(=O)(=O)[N-]C(=O)CCOCC	REAL250004779276	0	39	-1.0	-46.01	320.82	2.02	-43.99
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004779277	0	43	-1.0	-47.62	341.98	2.80	-44.82
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004779278	0	39	-1.0	-50.49	310.65	3.79	-46.70
C=CCCCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779279	0	39	-1.0	-47.82	321.10	4.09	-43.73
CCCC(C)CS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004779280	0	41	-1.0	-53.99	335.32	1.66	-52.33
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004779281	0	43	-1.0	-51.64	341.09	5.20	-46.44
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004779282	0	36	-1.0	-43.78	305.26	3.44	-40.34
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CCC)CC1	REAL250004779283	0	42	-1.0	-51.70	339.68	4.72	-46.98
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC)(CC)CC	REAL250004779284	0	47	-1.0	-51.29	351.82	4.63	-46.66
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004779285	0	37	-1.0	-52.23	303.33	3.89	-48.34
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004779286	0	37	-1.0	-57.96	312.09	3.91	-54.05
CCCC(C)CS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004779287	0	37	-1.0	-51.85	304.46	3.97	-47.88
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004779288	0	43	-1.0	-52.15	339.42	3.83	-48.32
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004779289	0	40	-1.0	-51.66	320.02	2.14	-49.52
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004779290	0	40	-1.0	-50.14	320.50	1.89	-48.25
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004779291	0	42	-1.0	-48.77	336.46	2.43	-46.34
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004779292	0	38	-1.0	-49.00	320.13	3.18	-45.82
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC	REAL250004779293	0	42	-1.0	-51.74	337.49	5.70	-46.04
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004779294	0	40	-1.0	-48.43	324.37	0.54	-47.89
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004779295	0	38	-1.0	-49.56	314.17	3.19	-46.37
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC1(C)CC	REAL250004779296	0	42	-1.0	-49.63	329.47	4.57	-45.06
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004779297	0	40	-1.0	-50.70	323.12	4.70	-46.00
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(CC)CC	REAL250004779298	0	44	-1.0	-48.38	335.88	4.49	-43.89
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004779299	0	35	-1.0	-45.87	304.32	2.66	-43.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CCC)CCC1	REAL250004779300	0	45	-1.0	-51.98	349.90	5.07	-46.91
CCCC(C)CS(=O)(=O)[N-]C(=O)C=C(CC)CC	REAL250004779301	0	42	-1.0	-49.37	335.06	4.71	-44.66
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004779302	0	38	-1.0	-50.57	319.35	3.23	-47.34
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004779303	0	45	-1.0	-48.50	348.62	5.21	-43.29
CCCC(C)CS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004779304	0	43	-1.0	-51.16	340.61	5.19	-45.97
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004779305	0	42	-1.0	-51.73	331.14	4.34	-47.39
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004779306	0	37	-1.0	-44.64	310.08	3.56	-41.08
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004779307	0	38	-1.0	-53.72	321.31	2.79	-50.93
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004779307	1	38	-1.0	-53.72	321.31	2.79	-50.93
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004779308	0	39	-1.0	-49.35	311.76	3.87	-45.48
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004779309	0	39	-1.0	-54.23	328.36	3.78	-50.45
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004779310	0	41	-1.0	-45.82	337.10	3.29	-42.53
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779311	0	43	-1.0	-47.94	346.32	5.63	-42.31
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CSC	REAL250004779312	0	34	-1.0	-49.28	300.95	2.89	-46.39
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC(CC)O1	REAL250004779313	0	43	-1.0	-53.92	343.53	4.02	-49.90
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004779314	0	45	-1.0	-49.45	340.95	5.68	-43.77
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1CC	REAL250004779315	0	41	-1.0	-54.96	332.76	3.79	-51.17
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004779316	0	43	-1.0	-48.04	343.45	5.99	-42.05
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004779317	0	39	-1.0	-49.29	312.41	3.92	-45.37
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004779318	0	38	-1.0	-55.88	320.21	3.13	-52.75
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004779319	0	39	-1.0	-51.40	327.97	3.92	-47.48
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CCC)C(C)C	REAL250004779320	0	47	-1.0	-47.99	357.99	5.86	-42.13
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CCC)CCC	REAL250004779321	0	47	-1.0	-48.46	363.36	6.06	-42.40
CCCC(C)CS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004779322	0	35	-1.0	-50.90	310.20	3.69	-47.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004779323	0	42	-1.0	-46.88	337.32	2.39	-44.49
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004779324	0	36	-1.0	-50.20	306.05	3.10	-47.10
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004779325	0	39	-1.0	-49.90	325.85	3.77	-46.13
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004779326	0	43	-1.0	-50.29	351.86	3.02	-47.27
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC)SC	REAL250004779327	0	39	-1.0	-46.72	327.73	3.72	-43.00
CCCC(C)CS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004779328	0	43	-1.0	-52.36	342.48	4.01	-48.35
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004779329	0	40	-1.0	-52.74	319.54	3.25	-49.49
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004779330	0	40	-1.0	-52.24	321.56	4.57	-47.67
CCCC(C)CS(=O)(=O)[N-]C(=O)COC(C)CC	REAL250004779331	0	42	-1.0	-51.46	340.90	3.75	-47.71
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004779332	0	39	-1.0	-49.32	312.41	3.92	-45.40
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004779333	0	43	-1.0	-51.96	333.81	4.78	-47.18
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004779334	0	40	-1.0	-51.77	328.30	4.27	-47.50
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004779335	0	37	-1.0	-51.27	302.26	1.10	-50.17
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004779336	0	42	-1.0	-49.77	324.43	4.33	-45.44
CCCC(C)CS(=O)(=O)[N-]C(=O)COCCCOC	REAL250004779337	0	43	-1.0	-52.18	355.04	2.08	-50.10
CCCC(C)CS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004779338	0	42	-1.0	-51.64	334.17	3.33	-48.31
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004779339	0	45	-1.0	-47.98	359.12	3.12	-44.86
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004779340	0	42	-1.0	-49.33	347.76	4.53	-44.80
C#CCCCCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779341	0	40	-1.0	-47.80	335.57	4.83	-42.97
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004779342	0	40	-1.0	-53.22	326.36	3.20	-50.02
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004779343	0	40	-1.0	-45.31	331.14	2.93	-42.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004779344	0	35	-1.0	-49.51	298.01	-0.44	-49.95
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004779345	0	38	-1.0	-50.36	320.01	0.30	-50.06
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004779346	0	32	-1.0	-41.68	297.12	3.15	-38.53
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004779347	0	41	-1.0	-48.20	341.53	3.99	-44.21
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004779348	0	40	-1.0	-45.13	335.35	-0.02	-45.15
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004779349	0	43	-1.0	-52.41	338.13	5.34	-47.07
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004779350	0	41	-1.0	-47.13	341.57	4.01	-43.12
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004779351	0	41	-1.0	-51.18	340.87	4.00	-47.18
C#CCOCCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779352	0	38	-1.0	-46.77	326.60	2.57	-44.20
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C(CC)CC	REAL250004779353	0	47	-1.0	-48.85	352.13	4.94	-43.91
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004779354	0	43	-1.0	-49.39	339.70	2.88	-46.51
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004779355	0	42	-1.0	-49.70	329.98	4.49	-45.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004779356	0	36	-1.0	-48.36	310.34	2.99	-45.37
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004779357	0	34	-1.0	-45.17	292.83	2.41	-42.76
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(CC)CC	REAL250004779358	0	44	-1.0	-50.48	335.88	4.15	-46.33
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004779359	0	41	-1.0	-52.48	331.78	2.58	-49.90
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004779360	0	38	-1.0	-50.96	309.99	2.17	-48.79
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004779361	0	39	-1.0	-48.20	328.36	3.70	-44.50
CC#CCCCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779362	0	40	-1.0	-50.45	335.90	5.01	-45.44
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004779363	0	40	-1.0	-46.66	318.75	1.78	-44.88
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004779364	0	40	-1.0	-49.60	318.95	4.42	-45.18
CCCC(C)CS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004779365	0	42	-1.0	-47.95	331.78	-0.07	-48.02
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004779366	0	40	-1.0	-49.04	319.90	2.21	-46.83
CCCC(C)CS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004779367	0	36	-1.0	-45.86	303.66	-0.32	-46.18
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004779368	0	35	-1.0	-45.07	305.01	2.51	-42.56
CCCC(C)CS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004779369	0	42	-1.0	-48.30	331.96	-0.33	-48.63
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004779370	0	43	-1.0	-52.21	333.52	2.63	-49.58
C#CCCCCCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779371	0	43	-1.0	-49.47	357.06	5.61	-43.86
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004779372	0	45	-1.0	-49.83	349.53	5.01	-44.82
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004779373	0	42	-1.0	-49.27	340.00	2.59	-46.68
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004779374	0	42	-1.0	-49.99	342.23	5.49	-44.50
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004779375	0	42	-1.0	-49.97	342.20	5.49	-44.48
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)CC	REAL250004779376	0	44	-1.0	-48.07	337.88	4.44	-43.63
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004779377	0	45	-1.0	-49.69	362.59	3.53	-46.16
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004779378	0	40	-1.0	-50.47	329.64	2.35	-48.12
C=CCC1(C(=O)[N-]S(=O)(=O)CC(C)CCC)CCC1	REAL250004779379	0	43	-1.0	-49.71	340.78	5.52	-44.19
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004779380	0	43	-1.0	-51.51	338.51	2.96	-48.55
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004779381	0	43	-1.0	-46.55	335.33	2.81	-43.74
C#CCCCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779382	0	37	-1.0	-49.49	314.07	4.05	-45.44
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004779383	0	41	-1.0	-51.18	340.87	4.00	-47.18
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004779384	0	39	-1.0	-47.91	316.22	3.99	-43.92
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004779385	0	40	-1.0	-48.68	335.86	3.79	-44.89
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)CC	REAL250004779386	0	41	-1.0	-47.59	321.74	3.98	-43.61
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004779387	0	45	-1.0	-50.16	340.82	4.83	-45.33
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004779388	0	38	-1.0	-52.92	320.35	3.37	-49.55
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004779389	0	40	-1.0	-49.16	333.32	1.78	-47.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004779390	0	36	-1.0	-53.48	307.57	3.11	-50.37
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004779391	0	36	-1.0	-55.82	304.38	1.42	-54.40
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004779392	0	45	-1.0	-49.83	344.18	5.00	-44.83
CCCC(C)CS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004779393	0	40	-1.0	-46.07	320.66	2.09	-43.98
CCCC(C)CS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004779394	0	38	-1.0	-46.05	307.77	3.34	-42.71
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004779395	0	39	-1.0	-48.51	323.66	3.39	-45.12
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004779396	0	43	-1.0	-52.71	333.89	5.18	-47.53
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004779397	0	36	-1.0	-49.45	306.04	2.93	-46.52
CCCC(C)CS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004779398	0	38	-1.0	-46.97	321.50	1.72	-45.25
CCCC(C)CS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004779399	0	42	-1.0	-49.81	334.60	3.93	-45.88
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004779400	0	40	-1.0	-55.77	327.29	1.94	-53.83
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004779401	0	45	-1.0	-50.60	343.99	4.85	-45.75
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004779402	0	40	-1.0	-45.03	325.71	0.03	-45.00
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004779403	0	39	-1.0	-48.21	315.27	3.89	-44.32
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=COC(CC)=N1	REAL250004779404	0	38	-1.0	-53.16	323.64	0.30	-52.86
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004779405	0	43	-1.0	-50.41	337.44	5.11	-45.30
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004779406	0	40	-1.0	-57.10	331.49	3.44	-53.66
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004779407	0	45	-1.0	-49.05	342.88	5.00	-44.05
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004779408	0	42	-1.0	-49.93	342.22	5.49	-44.44
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004779409	0	34	-1.0	-49.69	293.76	2.28	-47.41
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004779410	0	41	-1.0	-57.11	341.87	3.76	-53.35
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004779411	0	39	-1.0	-51.31	315.34	3.96	-47.35
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004779412	0	36	-1.0	-47.74	298.44	3.31	-44.43
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(COCC)CC1	REAL250004779413	0	43	-1.0	-53.36	348.21	4.19	-49.17
CCCC(C)CS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004779414	0	43	-1.0	-53.99	336.84	4.15	-49.84
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(CC)CCC	REAL250004779415	0	47	-1.0	-50.83	357.38	4.91	-45.92
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004779416	0	36	-1.0	-48.79	308.42	3.66	-45.13
CCCCC(C)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779417	0	44	-1.0	-48.74	346.95	4.82	-43.92
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004779418	0	35	-1.0	-44.29	296.87	1.14	-43.15
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004779419	0	43	-1.0	-49.56	331.07	2.78	-46.78
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004779420	0	42	-1.0	-50.99	327.84	3.08	-47.91
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004779421	0	32	-1.0	-50.92	289.36	1.34	-49.58
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004779422	0	37	-1.0	-43.34	324.36	3.58	-39.76
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004779423	0	39	-1.0	-39.75	317.77	3.39	-36.36
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004779424	0	42	-1.0	-48.12	328.33	2.24	-45.88
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004779425	0	39	-1.0	-46.10	322.16	4.03	-42.07
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004779426	0	46	-1.0	-46.67	347.17	2.25	-44.42
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004779426	1	46	-1.0	-46.67	347.17	2.25	-44.42
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1	REAL250004779427	0	39	-1.0	-52.20	325.15	3.82	-48.38
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004779428	0	43	-1.0	-49.83	336.13	2.84	-46.99
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004779429	0	40	-1.0	-49.65	335.68	2.13	-47.52
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004779430	0	40	-1.0	-58.18	327.29	4.34	-53.84
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004779431	0	43	-1.0	-48.91	335.13	2.63	-46.28
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004779432	0	35	-1.0	-53.74	309.86	2.54	-51.20
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC(CC)=C1	REAL250004779433	0	41	-1.0	-50.46	340.83	4.01	-46.45
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004779434	0	40	-1.0	-48.39	333.78	4.40	-43.99
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004779435	0	35	-1.0	-46.89	299.45	3.02	-43.87
CC=C(CC)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779436	0	39	-1.0	-51.87	316.69	4.05	-47.82
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004779437	0	41	-1.0	-50.25	330.61	2.32	-47.93
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004779438	0	38	-1.0	-50.88	312.42	1.41	-49.47
CCCC(C)CS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004779439	0	40	-1.0	-51.97	325.54	3.53	-48.44
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004779440	0	38	-1.0	-49.49	319.69	3.22	-46.27
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004779441	0	38	-1.0	-45.18	315.34	3.37	-41.81
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004779442	0	37	-1.0	-50.68	325.69	2.17	-48.51
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004779443	0	43	-1.0	-49.62	334.91	2.80	-46.82
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004779444	0	41	-1.0	-57.14	343.99	5.20	-51.94
CCCC(C)CS(=O)(=O)[N-]C(=O)C(OC)C(C)CC	REAL250004779445	0	45	-1.0	-51.98	351.03	3.85	-48.13
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004779446	0	40	-1.0	-48.08	319.53	2.02	-46.06
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004779447	0	33	-1.0	-50.73	300.34	2.84	-47.89
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004779448	0	37	-1.0	-48.39	320.29	3.83	-44.56
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC(C)CC	REAL250004779449	0	44	-1.0	-48.08	344.08	4.70	-43.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004779450	0	40	-1.0	-55.80	330.74	4.21	-51.59
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCOC1CC	REAL250004779451	0	43	-1.0	-49.48	336.82	2.75	-46.73
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004779452	0	40	-1.0	-49.11	324.84	1.96	-47.15
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004779453	0	42	-1.0	-49.60	327.10	4.25	-45.35
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004779454	0	36	-1.0	-53.06	315.94	4.06	-49.00
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004779455	0	39	-1.0	-53.10	324.58	3.60	-49.50
CCCC(C)CS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004779456	0	33	-1.0	-48.43	289.61	1.60	-46.83
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004779457	0	43	-1.0	-53.01	341.82	3.40	-49.61
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004779458	0	35	-1.0	-50.97	301.67	0.42	-50.55
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004779459	0	39	-1.0	-54.07	329.52	3.73	-50.34
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004779460	0	42	-1.0	-46.82	345.50	4.23	-42.59
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004779461	0	43	-1.0	-48.97	335.66	4.77	-44.20
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004779462	0	36	-1.0	-51.41	312.22	3.99	-47.42
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004779463	0	43	-1.0	-48.52	336.90	5.27	-43.25
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004779464	0	40	-1.0	-46.06	336.33	3.78	-42.28
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC	REAL250004779465	0	39	-1.0	-50.31	318.59	4.21	-46.10
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004779466	0	33	-1.0	-47.43	288.80	2.92	-44.51
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004779467	0	45	-1.0	-50.67	344.35	4.88	-45.79
CCCC(C)CS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004779468	0	33	-1.0	-46.96	301.50	2.82	-44.14
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004779469	0	45	-1.0	-50.30	359.34	5.53	-44.77
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779470	0	41	-1.0	-47.44	333.32	2.59	-44.85
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004779471	0	44	-1.0	-48.04	347.35	4.82	-43.22
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004779472	0	32	-1.0	-53.05	287.91	1.74	-51.31
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCC1CC	REAL250004779473	0	45	-1.0	-50.76	344.57	5.01	-45.75
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779474	0	38	-1.0	-53.47	325.87	3.45	-50.02
CCCC(C)CS(=O)(=O)[N-]C(=O)C=C(C)CC	REAL250004779475	0	39	-1.0	-49.66	316.46	4.01	-45.65
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004779476	0	41	-1.0	-52.57	335.01	2.67	-49.90
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004779477	0	40	-1.0	-61.94	330.62	2.89	-59.05
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004779478	0	45	-1.0	-50.79	342.12	5.22	-45.57
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004779479	0	38	-1.0	-48.39	328.41	2.99	-45.40
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004779480	0	40	-1.0	-55.42	331.05	2.88	-52.54
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779481	0	39	-1.0	-48.63	314.48	3.59	-45.04
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004779482	0	41	-1.0	-55.53	328.76	3.77	-51.76
CCCC(C)CS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004779483	0	37	-1.0	-49.36	320.40	4.12	-45.24
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004779484	0	40	-1.0	-50.58	329.49	5.02	-45.56
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004779485	0	38	-1.0	-51.16	323.48	1.26	-49.90
CCCC(C)CS(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004779486	0	41	-1.0	-55.61	340.95	-1.04	-56.65
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779487	0	42	-1.0	-49.47	334.88	4.28	-45.19
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC1CC	REAL250004779488	0	39	-1.0	-49.36	313.13	4.15	-45.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004779489	0	38	-1.0	-53.88	313.40	3.40	-50.48
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004779490	0	38	-1.0	-44.84	318.70	1.99	-42.85
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004779491	0	36	-1.0	-51.52	307.64	3.27	-48.25
CCCC(C)CS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004779492	0	40	-1.0	-49.21	326.74	4.62	-44.59
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004779493	0	37	-1.0	-56.14	313.29	3.57	-52.57
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004779494	0	36	-1.0	-51.75	315.74	3.98	-47.77
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CCC)OC	REAL250004779495	0	42	-1.0	-49.86	341.06	3.55	-46.31
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004779496	0	36	-1.0	-59.43	306.78	2.05	-57.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004779497	0	33	-1.0	-55.75	299.20	3.37	-52.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004779498	0	45	-1.0	-49.18	352.58	2.90	-46.28
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CCC	REAL250004779499	0	42	-1.0	-50.15	340.08	4.98	-45.17
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004779500	0	32	-1.0	-49.73	289.07	1.44	-48.29
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004779501	0	43	-1.0	-52.89	338.20	4.33	-48.56
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004779502	0	38	-1.0	-53.77	320.15	0.32	-53.45
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004779503	0	42	-1.0	-48.08	339.90	5.10	-42.98
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004779504	0	40	-1.0	-53.14	336.67	2.97	-50.17
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004779505	0	45	-1.0	-46.09	342.19	5.03	-41.06
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004779506	0	42	-1.0	-48.61	332.20	4.48	-44.13
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004779507	0	36	-1.0	-52.59	319.73	2.78	-49.81
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004779508	0	40	-1.0	-46.61	327.26	4.26	-42.35
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004779509	0	39	-1.0	-48.65	317.61	4.19	-44.46
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004779510	0	35	-1.0	-53.30	302.29	0.58	-52.72
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004779511	0	36	-1.0	-52.15	302.04	3.90	-48.25
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004779512	0	41	-1.0	-49.75	341.75	3.79	-45.96
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779513	0	40	-1.0	-48.09	329.18	4.27	-43.82
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004779514	0	45	-1.0	-51.72	353.62	2.75	-48.97
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004779515	0	37	-1.0	-46.53	305.51	1.29	-45.24
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004779516	0	39	-1.0	-48.11	324.78	4.10	-44.01
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004779517	0	42	-1.0	-50.25	329.26	4.43	-45.82
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004779518	0	45	-1.0	-47.60	343.00	5.01	-42.59
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004779519	0	42	-1.0	-53.04	350.64	4.83	-48.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(OCC)C1	REAL250004779520	0	43	-1.0	-48.75	347.22	3.22	-45.53
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004779521	0	43	-1.0	-52.00	339.50	5.20	-46.80
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004779522	0	37	-1.0	-54.01	315.44	1.99	-52.02
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004779523	0	41	-1.0	-54.08	323.47	2.43	-51.65
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004779524	0	47	-1.0	-47.71	368.85	5.60	-42.11
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004779525	0	43	-1.0	-49.08	332.94	2.90	-46.18
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004779526	0	42	-1.0	-48.97	332.14	4.62	-44.35
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC)CC(F)F	REAL250004779527	0	41	-1.0	-46.48	330.35	4.77	-41.71
CCCC(C)CS(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004779528	0	45	-1.0	-52.03	350.98	3.99	-48.04
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004779529	0	39	-1.0	-59.52	325.22	2.69	-56.83
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC)CC(C)C	REAL250004779530	0	47	-1.0	-48.32	358.48	5.84	-42.48
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004779531	0	39	-1.0	-48.33	320.23	3.19	-45.14
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004779532	0	45	-1.0	-46.85	350.09	2.99	-43.86
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004779533	0	42	-1.0	-52.60	332.23	4.55	-48.05
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(CC)=N1	REAL250004779534	0	41	-1.0	-56.57	341.03	3.90	-52.67
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004779535	0	41	-1.0	-57.24	337.41	3.65	-53.59
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004779536	0	39	-1.0	-46.96	326.36	4.22	-42.74
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004779537	0	35	-1.0	-44.04	304.77	3.13	-40.91
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004779538	0	41	-1.0	-50.30	323.72	4.73	-45.57
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004779539	0	45	-1.0	-50.97	353.58	4.53	-46.44
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004779540	0	43	-1.0	-49.52	334.59	5.17	-44.35
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004779541	0	37	-1.0	-50.58	308.25	4.24	-46.34
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004779542	0	36	-1.0	-49.01	306.42	3.63	-45.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004779543	0	37	-1.0	-49.69	310.77	4.04	-45.65
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004779544	0	45	-1.0	-48.22	337.14	4.85	-43.37
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004779545	0	42	-1.0	-49.64	333.82	4.61	-45.03
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004779546	0	36	-1.0	-45.07	316.46	3.95	-41.12
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004779547	0	36	-1.0	-54.29	300.20	3.54	-50.75
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779548	0	42	-1.0	-48.10	330.83	4.11	-43.99
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004779549	0	43	-1.0	-49.83	340.88	5.12	-44.71
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004779550	0	39	-1.0	-59.67	328.09	2.90	-56.77
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004779551	0	33	-1.0	-47.34	282.47	2.83	-44.51
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004779552	0	43	-1.0	-50.71	344.20	5.25	-45.46
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004779553	0	37	-1.0	-48.18	305.90	2.00	-46.18
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004779554	0	38	-1.0	-47.51	312.06	2.94	-44.57
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004779555	0	43	-1.0	-48.61	348.99	3.05	-45.56
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004779556	0	39	-1.0	-57.92	327.33	2.73	-55.19
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004779557	0	39	-1.0	-52.39	315.88	4.18	-48.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004779558	0	37	-1.0	-49.85	318.33	2.76	-47.09
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004779559	0	39	-1.0	-48.34	329.14	4.05	-44.29
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004779560	0	36	-1.0	-52.59	299.69	3.85	-48.74
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004779561	0	40	-1.0	-52.24	332.38	4.56	-47.68
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004779562	0	45	-1.0	-49.49	348.30	5.14	-44.35
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004779563	0	43	-1.0	-51.05	345.47	5.51	-45.54
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004779564	0	44	-1.0	-50.24	338.62	5.25	-44.99
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004779565	0	38	-1.0	-51.49	312.07	1.98	-49.51
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CCC	REAL250004779566	0	44	-1.0	-50.06	341.45	4.44	-45.62
CCCC(C)CS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004779567	0	45	-1.0	-50.41	348.88	4.89	-45.52
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004779568	0	40	-1.0	-49.10	317.78	4.53	-44.57
CCCC(C)CS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004779569	0	40	-1.0	-49.57	334.79	4.31	-45.26
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004779570	0	43	-1.0	-49.80	334.54	5.10	-44.70
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004779571	0	39	-1.0	-48.90	330.45	4.46	-44.44
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004779572	0	39	-1.0	-51.01	326.61	3.74	-47.27
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004779573	0	40	-1.0	-56.52	330.72	3.78	-52.74
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779574	0	44	-1.0	-47.40	352.25	4.80	-42.60
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004779575	0	42	-1.0	-50.80	328.73	4.21	-46.59
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1CC	REAL250004779576	0	43	-1.0	-53.81	335.75	4.14	-49.67
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004779577	0	39	-1.0	-46.40	327.68	4.15	-42.25
CCCC(C)CS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004779578	0	36	-1.0	-56.29	312.88	2.51	-53.78
CCCC=CC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779579	0	39	-1.0	-50.18	321.46	4.14	-46.04
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004779580	0	35	-1.0	-59.75	303.32	2.55	-57.20
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004779581	0	36	-1.0	-53.14	304.53	2.94	-50.20
CCCC(C)CS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004779582	0	40	-1.0	-49.40	328.74	1.40	-48.00
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CCC)OCC	REAL250004779583	0	45	-1.0	-50.63	362.57	4.55	-46.08
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004779584	0	40	-1.0	-48.81	325.39	2.26	-46.55
CCCC(C)CS(=O)(=O)[N-]C(=O)C(OCC)C1CC1	REAL250004779585	0	43	-1.0	-52.30	349.41	4.74	-47.56
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004779586	0	35	-1.0	-43.27	291.64	2.76	-40.51
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004779587	0	40	-1.0	-52.10	336.97	3.61	-48.49
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004779588	0	35	-1.0	-53.22	308.78	2.14	-51.08
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004779589	0	35	-1.0	-47.53	297.73	-1.42	-48.95
CCCC(C)CS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004779590	0	39	-1.0	-48.62	327.21	4.54	-44.08
CCCC(C)CS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004779590	1	40	0.0	-43.93	330.63	5.06	-38.87
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(OCC)CCC1	REAL250004779591	0	43	-1.0	-49.75	341.82	3.18	-46.57
CCCC(C)CS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004779592	0	43	-1.0	-50.83	344.34	4.17	-46.66
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004779593	0	38	-1.0	-49.33	311.34	2.13	-47.20
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004779594	0	40	-1.0	-49.60	319.76	4.61	-44.99
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004779595	0	40	-1.0	-50.03	323.95	4.63	-45.40
CCCC(C)CS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004779596	0	39	-1.0	-52.15	327.28	2.88	-49.27
CCCC(C)CS(=O)(=O)[N-]C(=O)C(OCC)C(C)C	REAL250004779597	0	45	-1.0	-51.26	354.03	4.70	-46.56
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004779598	0	42	-1.0	-45.34	331.08	1.63	-43.71
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004779599	0	35	-1.0	-46.76	299.40	2.31	-44.45
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CON=C1CC	REAL250004779600	0	38	-1.0	-47.11	320.89	3.04	-44.07
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004779601	0	40	-1.0	-49.62	337.67	4.59	-45.03
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC)NC(C)=O	REAL250004779602	0	42	-1.0	-46.14	338.19	1.12	-45.02
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004779603	0	36	-1.0	-51.40	303.74	3.16	-48.24
CCCC(C)CS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004779604	0	38	-1.0	-47.70	317.44	1.23	-46.47
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004779605	0	43	-1.0	-52.40	334.88	5.09	-47.31
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004779606	0	39	-1.0	-53.64	321.25	4.28	-49.36
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)OCC	REAL250004779607	0	42	-1.0	-52.90	333.59	3.32	-49.58
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004779608	0	43	-1.0	-50.77	344.04	5.42	-45.35
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004779609	0	40	-1.0	-47.29	323.52	2.11	-45.18
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004779610	0	43	-1.0	-50.54	337.79	5.47	-45.07
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004779611	0	43	-1.0	-51.33	338.93	5.04	-46.29
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004779612	0	42	-1.0	-45.81	337.03	3.72	-42.09
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004779613	0	34	-1.0	-53.62	293.80	1.38	-52.24
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004779614	0	43	-1.0	-47.13	337.51	2.71	-44.42
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004779615	0	44	-1.0	-49.89	328.90	4.88	-45.01
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CCOC	REAL250004779616	0	37	-1.0	-51.41	312.23	1.64	-49.77
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004779617	0	34	-1.0	-45.87	306.47	2.81	-43.06
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004779618	0	35	-1.0	-54.39	298.64	2.18	-52.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004779619	0	43	-1.0	-51.13	344.91	5.47	-45.66
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004779620	0	34	-1.0	-52.55	296.60	-0.03	-52.58
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004779621	0	38	-1.0	-51.22	322.72	0.57	-50.65
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004779622	0	36	-1.0	-52.79	307.24	2.98	-49.81
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004779623	0	40	-1.0	-62.91	324.29	1.46	-61.45
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004779624	0	39	-1.0	-50.00	321.22	-0.23	-50.23
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004779625	0	36	-1.0	-50.37	302.05	2.31	-48.06
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC)CCC	REAL250004779626	0	44	-1.0	-48.67	342.89	4.75	-43.92
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004779627	0	41	-1.0	-52.14	340.75	5.73	-46.41
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004779628	0	43	-1.0	-48.90	333.48	5.02	-43.88
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004779629	0	39	-1.0	-50.78	322.02	3.94	-46.84
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004779630	0	40	-1.0	-47.41	326.45	0.48	-46.93
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004779631	0	43	-1.0	-48.77	349.80	5.78	-42.99
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779632	0	42	-1.0	-45.72	327.14	4.18	-41.54
CCCC(C)CS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004779633	0	37	-1.0	-51.74	310.23	2.99	-48.75
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004779634	0	40	-1.0	-52.93	322.09	3.06	-49.87
C=C1CCC(C(=O)[N-]S(=O)(=O)CC(C)CCC)CC1	REAL250004779635	0	43	-1.0	-48.91	339.83	4.97	-43.94
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004779636	0	40	-1.0	-50.06	333.24	4.19	-45.87
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004779637	0	43	-1.0	-49.91	333.63	3.69	-46.22
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004779638	0	43	-1.0	-50.60	335.49	5.22	-45.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004779639	0	40	-1.0	-50.15	319.98	4.92	-45.23
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004779640	0	39	-1.0	-56.51	330.77	3.43	-53.08
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004779641	0	43	-1.0	-50.17	337.60	4.92	-45.25
C#CCSCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779642	0	35	-1.0	-50.44	315.59	3.83	-46.61
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004779643	0	34	-1.0	-59.29	294.39	1.68	-57.61
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004779644	0	39	-1.0	-47.18	313.72	3.52	-43.66
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C(C)C1OCC	REAL250004779645	0	43	-1.0	-46.99	347.29	3.32	-43.67
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004779646	0	35	-1.0	-47.22	300.28	2.37	-44.85
CCCC(C)CS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004779647	0	37	-1.0	-45.42	316.23	2.14	-43.28
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004779648	0	40	-1.0	-52.29	321.26	4.57	-47.72
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004779649	0	40	-1.0	-59.58	339.77	4.93	-54.65
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004779650	0	43	-1.0	-48.89	337.29	5.12	-43.77
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004779651	0	40	-1.0	-50.14	320.69	4.30	-45.84
CCCCC1(C(=O)[N-]S(=O)(=O)CC(C)CCC)CC1	REAL250004779652	0	45	-1.0	-52.04	361.19	5.51	-46.53
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004779653	0	38	-1.0	-56.05	321.46	3.16	-52.89
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004779654	0	38	-1.0	-49.52	322.23	3.15	-46.37
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779655	0	42	-1.0	-46.73	336.84	4.55	-42.18
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1CC	REAL250004779656	0	43	-1.0	-47.20	341.58	2.84	-44.36
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004779657	0	41	-1.0	-44.48	328.47	3.95	-40.53
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004779658	0	40	-1.0	-50.39	329.22	2.34	-48.05
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004779659	0	33	-1.0	-46.21	291.78	2.40	-43.81
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004779660	0	42	-1.0	-51.94	332.68	4.60	-47.34
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004779661	0	41	-1.0	-55.12	336.26	3.75	-51.37
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004779662	0	40	-1.0	-49.36	320.45	4.28	-45.08
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004779663	0	43	-1.0	-50.45	332.92	2.25	-48.20
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004779664	0	41	-1.0	-56.91	337.49	3.69	-53.22
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)CCC)C=N1	REAL250004779665	0	40	-1.0	-51.35	341.65	3.50	-47.85
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004779666	0	38	-1.0	-61.01	321.34	1.52	-59.49
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004779667	0	37	-1.0	-40.29	311.58	1.60	-38.69
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004779668	0	39	-1.0	-48.97	324.90	0.30	-48.67
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004779669	0	41	-1.0	-49.88	327.26	2.82	-47.06
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004779670	0	45	-1.0	-48.29	358.42	5.46	-42.83
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004779671	0	43	-1.0	-54.59	340.57	3.14	-51.45
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004779672	0	43	-1.0	-49.65	329.85	4.96	-44.69
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004779673	0	41	-1.0	-51.05	325.81	2.91	-48.14
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004779674	0	39	-1.0	-51.06	330.11	3.72	-47.34
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004779675	0	40	-1.0	-53.40	338.75	4.71	-48.69
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004779676	0	42	-1.0	-48.28	334.75	4.68	-43.60
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004779677	0	36	-1.0	-53.19	296.46	3.35	-49.84
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004779678	0	44	-1.0	-52.72	340.40	5.59	-47.13
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004779679	0	40	-1.0	-51.81	335.23	5.48	-46.33
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004779680	0	38	-1.0	-48.17	321.43	2.93	-45.24
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004779681	0	40	-1.0	-52.22	325.94	3.47	-48.75
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004779682	0	35	-1.0	-47.07	310.67	2.53	-44.54
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004779683	0	36	-1.0	-50.40	303.78	3.58	-46.82
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004779684	0	38	-1.0	-43.80	310.72	3.27	-40.53
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004779685	0	38	-1.0	-52.15	311.35	3.13	-49.02
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004779686	0	39	-1.0	-50.91	319.73	4.14	-46.77
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779687	0	42	-1.0	-47.97	342.74	4.76	-43.21
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004779688	0	34	-1.0	-44.21	296.80	3.19	-41.02
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004779689	0	42	-1.0	-49.22	343.32	2.26	-46.96
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004779690	0	37	-1.0	-49.92	315.88	3.16	-46.76
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004779691	0	34	-1.0	-56.70	292.78	3.03	-53.67
C=C(C)CCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779692	0	39	-1.0	-47.72	321.21	3.97	-43.75
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC)C(C)C	REAL250004779693	0	44	-1.0	-47.06	335.70	5.11	-41.95
CCCC(C)CS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004779694	0	37	-1.0	-50.62	326.78	2.85	-47.77
CCCC(C)CS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004779695	0	42	-1.0	-49.96	332.98	4.48	-45.48
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004779696	0	38	-1.0	-46.74	321.68	3.17	-43.57
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004779697	0	41	-1.0	-51.10	329.12	2.89	-48.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004779698	0	40	-1.0	-45.23	326.18	2.06	-43.17
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004779699	0	37	-1.0	-52.01	310.19	4.33	-47.68
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(CC)N=CO1	REAL250004779700	0	38	-1.0	-49.87	319.52	0.30	-49.57
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004779701	0	35	-1.0	-54.29	305.68	1.95	-52.34
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004779702	0	45	-1.0	-50.67	347.69	4.69	-45.98
CCCC(C)CS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004779703	0	42	-1.0	-47.25	345.30	4.58	-42.67
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004779704	0	36	-1.0	-45.45	298.09	3.35	-42.10
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004779705	0	41	-1.0	-50.21	341.30	3.83	-46.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C(F)CC	REAL250004779706	0	35	-1.0	-46.98	293.26	2.80	-44.18
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004779707	0	42	-1.0	-50.08	327.22	4.13	-45.95
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CNC=C1CC	REAL250004779708	0	40	-1.0	-58.34	330.04	3.60	-54.74
C#CC1(C(=O)[N-]S(=O)(=O)CC(C)CCC)CCCC1	REAL250004779709	0	41	-1.0	-51.17	333.48	4.79	-46.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004779710	0	40	-1.0	-61.42	327.13	3.92	-57.50
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC)CCOC	REAL250004779711	0	45	-1.0	-49.73	353.49	3.61	-46.12
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004779712	0	39	-1.0	-49.41	325.56	2.48	-46.93
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004779713	0	38	-1.0	-49.94	309.95	2.62	-47.32
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004779714	0	40	-1.0	-54.49	327.90	5.21	-49.28
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004779715	0	36	-1.0	-48.58	302.97	-1.19	-49.77
CCCC(C)CS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004779716	0	40	-1.0	-49.23	328.09	0.48	-48.75
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004779717	0	41	-1.0	-46.55	342.92	4.93	-41.62
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004779718	0	33	-1.0	-44.76	282.60	2.87	-41.89
CCCC(C)CS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004779719	0	34	-1.0	-49.45	295.62	1.15	-48.30
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004779720	0	42	-1.0	-48.10	338.25	4.72	-43.38
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004779721	0	41	-1.0	-49.89	343.82	3.72	-46.17
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004779722	0	41	-1.0	-45.06	330.40	3.46	-41.60
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(CC)CCC	REAL250004779723	0	47	-1.0	-48.66	361.27	5.35	-43.31
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004779724	0	37	-1.0	-48.79	321.27	4.38	-44.41
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004779725	0	37	-1.0	-50.69	310.86	4.17	-46.52
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004779726	0	38	-1.0	-48.53	316.99	-0.68	-49.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004779727	0	36	-1.0	-51.37	313.25	1.99	-49.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004779728	0	39	-1.0	-47.20	322.35	4.01	-43.19
CCCC(C)CS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004779729	0	39	-1.0	-47.33	325.17	4.35	-42.98
CCCC(C)CS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004779730	0	35	-1.0	-47.47	297.68	-1.41	-48.88
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004779731	0	35	-1.0	-47.56	297.72	-1.42	-48.98
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(CC)C1CC1	REAL250004779732	0	45	-1.0	-47.67	350.98	5.34	-42.33
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004779733	0	40	-1.0	-51.92	326.65	4.89	-47.03
CCCC(C)CS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004779734	0	40	-1.0	-46.16	331.19	2.80	-43.36
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004779735	0	38	-1.0	-50.34	327.59	3.78	-46.56
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004779736	0	38	-1.0	-46.59	323.34	0.15	-46.44
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004779737	0	39	-1.0	-55.78	315.49	3.86	-51.92
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004779738	0	45	-1.0	-51.08	348.26	5.01	-46.07
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)SCC	REAL250004779739	0	39	-1.0	-50.48	328.27	3.88	-46.60
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004779740	0	41	-1.0	-52.26	330.29	1.88	-50.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004779741	0	45	-1.0	-50.12	349.51	5.00	-45.12
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004779742	0	38	-1.0	-46.62	314.92	3.54	-43.08
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004779743	0	41	-1.0	-48.58	335.90	3.82	-44.76
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004779744	0	40	-1.0	-51.27	337.28	2.84	-48.43
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004779745	0	35	-1.0	-45.34	306.07	2.76	-42.58
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004779746	0	38	-1.0	-51.84	327.46	2.13	-49.71
CCCC(C)CS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004779747	0	39	-1.0	-50.75	332.72	2.52	-48.23
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004779748	0	37	-1.0	-66.32	327.54	2.63	-63.69
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004779749	0	38	-1.0	-62.47	323.09	3.53	-58.94
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004779750	0	37	-1.0	-48.68	323.03	3.13	-45.55
CCCC(C)CS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004779751	0	41	-1.0	-47.35	331.96	4.07	-43.28
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779752	0	36	-1.0	-46.06	316.62	3.84	-42.22
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004779753	0	45	-1.0	-49.29	351.93	5.33	-43.96
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004779754	0	45	-1.0	-48.18	356.52	5.61	-42.57
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004779755	0	45	0.0	-53.03	346.41	4.31	-48.72
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004779755	1	45	0.0	-53.00	346.42	4.30	-48.70
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779756	0	45	-1.0	-46.01	347.64	4.88	-41.13
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(CC)OC	REAL250004779757	0	42	-1.0	-49.16	334.53	3.02	-46.14
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004779758	0	41	-1.0	-43.07	330.84	3.41	-39.66
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004779759	0	42	-1.0	-50.56	337.65	4.76	-45.80
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004779760	0	41	-1.0	-55.86	336.41	3.71	-52.15
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004779761	0	41	-1.0	-48.02	331.24	2.42	-45.60
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004779762	0	38	-1.0	-52.08	309.42	1.94	-50.14
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004779763	0	40	-1.0	-48.99	319.30	4.42	-44.57
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004779764	0	38	-1.0	-48.50	315.94	3.13	-45.37
C#CCC1(C(=O)[N-]S(=O)(=O)CC(C)CCC)CCCC1	REAL250004779765	0	44	-1.0	-51.71	349.77	6.02	-45.69
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004779766	0	45	-1.0	-49.91	353.78	5.23	-44.68
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004779767	0	37	-1.0	-47.03	314.93	2.98	-44.05
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004779768	0	39	-1.0	-41.57	322.75	3.38	-38.19
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004779769	0	40	-1.0	-51.81	335.23	5.48	-46.33
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004779770	0	41	-1.0	-51.98	331.20	2.46	-49.52
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004779771	0	39	-1.0	-49.67	318.28	3.91	-45.76
CCCC(C)CS(=O)(=O)[N-]C(=O)CSCC	REAL250004779772	0	36	-1.0	-49.34	309.82	3.31	-46.03
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004779773	0	40	-1.0	-53.35	322.68	3.24	-50.11
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)CCC)=C1	REAL250004779774	0	38	-1.0	-54.91	330.18	5.58	-49.33
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004779775	0	41	-1.0	-52.81	325.65	2.51	-50.30
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004779776	0	40	-1.0	-49.29	330.74	4.72	-44.57
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004779777	0	40	-1.0	-45.41	331.20	4.13	-41.28
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004779778	0	43	-1.0	-48.79	337.13	5.13	-43.66
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004779779	0	43	-1.0	-49.22	340.15	5.04	-44.18
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C	REAL250004779780	0	47	-1.0	-48.32	353.65	4.96	-43.36
CCCC(C)CS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004779781	0	40	-1.0	-49.59	318.89	4.67	-44.92
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004779782	0	41	-1.0	-52.36	335.46	2.85	-49.51
CCC=CC=CC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779783	0	40	-1.0	-50.66	335.14	4.80	-45.86
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004779784	0	40	-1.0	-48.86	321.33	4.50	-44.36
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004779785	0	41	-1.0	-48.93	336.37	4.45	-44.48
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004779786	0	36	-1.0	-49.75	304.17	1.52	-48.23
CCCC(C)CS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004779787	0	37	-1.0	-50.08	316.18	1.40	-48.68
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004779788	0	38	-1.0	-49.36	319.68	1.29	-48.07
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004779789	0	37	-1.0	-53.10	310.87	4.07	-49.03
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004779790	0	34	-1.0	-52.04	300.82	1.75	-50.29
CCCC(C)CS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004779791	0	37	-1.0	-50.78	317.61	1.01	-49.77
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004779792	0	43	-1.0	-49.24	337.18	5.27	-43.97
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004779793	0	38	-1.0	-50.54	309.98	2.18	-48.36
C=CC1(C(=O)[N-]S(=O)(=O)CC(C)CCC)CCC1	REAL250004779794	0	40	-1.0	-51.19	320.36	4.57	-46.62
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004779795	0	41	-1.0	-48.63	325.34	2.39	-46.24
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004779796	0	40	-1.0	-51.71	323.92	4.59	-47.12
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004779797	0	39	-1.0	-49.48	330.27	3.75	-45.73
CCCC(C)CS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004779798	0	34	-1.0	-49.33	293.90	2.30	-47.03
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004779799	0	43	-1.0	-46.41	337.88	2.59	-43.82
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004779800	0	36	-1.0	-51.05	298.24	1.96	-49.09
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004779801	0	40	-1.0	-50.58	314.58	4.38	-46.20
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004779802	0	38	-1.0	-56.37	320.26	3.16	-53.21
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004779803	0	43	-1.0	-53.34	341.93	3.53	-49.81
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004779804	0	39	-1.0	-60.15	326.11	2.52	-57.63
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC(C)CCC)C2	REAL250004779805	0	44	-1.0	-49.12	354.40	5.65	-43.47
CCCOCCCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779806	0	45	-1.0	-49.38	363.81	3.59	-45.79
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004779807	0	41	-1.0	-55.56	337.65	2.96	-52.60
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004779808	0	40	-1.0	-55.28	333.02	4.40	-50.88
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004779809	0	43	-1.0	-49.06	332.53	3.55	-45.51
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004779810	0	40	-1.0	-58.54	326.85	4.06	-54.48
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004779811	0	43	-1.0	-48.96	345.57	5.44	-43.52
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)CC(C)CC	REAL250004779812	0	47	-1.0	-49.05	360.84	5.20	-43.85
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004779813	0	33	-1.0	-47.42	288.81	2.92	-44.50
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004779814	0	33	-1.0	-47.44	288.81	2.92	-44.52
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004779815	0	40	-1.0	-52.26	325.24	4.62	-47.64
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004779816	0	36	-1.0	-55.42	303.63	3.14	-52.28
CCCC(C)CS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004779817	0	39	-1.0	-47.62	317.73	4.05	-43.57
CCCC(C)CS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004779818	0	40	-1.0	-45.19	322.24	2.03	-43.16
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004779819	0	38	-1.0	-47.81	309.50	1.78	-46.03
CCCC(C)CS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004779820	0	39	-1.0	-51.06	316.67	4.09	-46.97
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004779821	0	39	-1.0	-48.25	329.28	4.31	-43.94
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004779822	0	40	-1.0	-51.16	317.81	1.90	-49.26
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004779823	0	40	-1.0	-55.79	330.45	5.74	-50.05
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004779824	0	36	-1.0	-47.48	302.83	3.68	-43.80
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004779825	0	36	-1.0	-40.84	314.13	2.52	-38.32
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004779826	0	42	-1.0	-49.61	341.31	4.05	-45.56
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004779827	0	41	-1.0	-51.55	331.87	3.69	-47.86
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004779828	0	43	-1.0	-50.60	335.52	4.83	-45.77
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004779829	0	43	-1.0	-50.91	336.05	5.29	-45.62
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004779830	0	41	-1.0	-47.79	330.80	4.07	-43.72
CCCC(C)CS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004779831	0	35	-1.0	-53.29	300.26	3.84	-49.45
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004779832	0	43	-1.0	-51.55	344.58	0.33	-51.22
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004779833	0	45	0.0	-55.72	350.60	4.43	-51.29
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004779834	0	41	-1.0	-48.55	328.94	3.77	-44.78
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004779835	0	41	-1.0	-44.99	338.42	4.67	-40.32
C#CCOCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779836	0	35	-1.0	-52.78	305.65	2.74	-50.04
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004779837	0	35	-1.0	-51.09	298.67	3.89	-47.20
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004779838	0	34	-1.0	-47.26	290.24	-1.30	-48.56
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004779839	0	33	-1.0	-48.11	302.72	2.90	-45.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004779840	0	41	-1.0	-51.70	322.86	4.92	-46.78
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004779841	0	40	-1.0	-50.64	327.30	4.70	-45.94
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004779842	0	40	-1.0	-60.55	331.28	4.39	-56.16
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004779843	0	35	-1.0	-49.96	302.04	-0.27	-50.23
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004779844	0	36	-1.0	-57.81	306.37	0.79	-57.02
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004779845	0	31	-1.0	-58.48	285.75	1.28	-57.20
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004779846	0	29	-1.0	-61.48	273.21	0.95	-60.53
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004779847	0	29	-1.0	-58.24	263.68	1.44	-56.80
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004779848	0	32	-1.0	-62.17	290.80	3.05	-59.12
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004779849	0	34	-1.0	-56.29	291.39	2.02	-54.27
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004779850	0	38	-1.0	-58.43	315.34	3.19	-55.24
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779851	0	37	-1.0	-56.54	317.66	2.98	-53.56
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004779852	0	29	-1.0	-60.89	281.97	1.90	-58.99
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004779853	0	32	-1.0	-60.49	291.54	1.74	-58.75
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004779854	0	36	-1.0	-59.00	308.55	3.17	-55.83
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004779855	0	29	-1.0	-61.38	273.51	0.95	-60.43
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004779856	0	32	-1.0	-58.17	279.89	1.94	-56.23
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004779857	0	35	-1.0	-58.29	296.23	2.53	-55.76
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004779858	0	29	-1.0	-59.93	281.99	1.97	-57.96
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004779859	0	37	-1.0	-55.12	306.36	2.54	-52.58
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779860	0	32	-1.0	-59.08	287.74	1.00	-58.08
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004779861	0	32	-1.0	-59.13	282.65	1.96	-57.17
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004779862	0	37	-1.0	-56.84	313.73	2.71	-54.13
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004779863	0	32	-1.0	-60.12	295.18	0.73	-59.39
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004779864	0	36	-1.0	-57.75	307.17	3.09	-54.66
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004779865	0	33	-1.0	-61.72	294.87	2.89	-58.83
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)SC	REAL250004779866	0	32	-1.0	-58.72	294.78	1.66	-57.06
COCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779867	0	35	-1.0	-58.13	308.33	0.49	-57.64
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779868	0	35	-1.0	-59.76	307.96	1.69	-58.07
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004779869	0	33	-1.0	-66.49	296.15	1.51	-64.98
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004779870	0	36	-1.0	-59.60	319.39	2.59	-57.01
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004779871	0	38	-1.0	-57.71	316.36	3.28	-54.43
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004779872	0	32	-1.0	-58.96	285.04	2.12	-56.84
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779873	0	37	-1.0	-56.26	307.69	3.22	-53.04
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779874	0	40	-1.0	-56.44	339.16	3.76	-52.68
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004779875	0	36	-1.0	-63.05	309.26	1.72	-61.33
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779876	0	36	-1.0	-56.66	319.23	1.34	-55.32
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004779877	0	32	-1.0	-62.40	295.13	1.76	-60.64
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004779878	0	32	-1.0	-61.83	291.09	1.63	-60.20
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CSC	REAL250004779879	0	29	-1.0	-57.49	276.23	1.08	-56.41
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779880	0	34	-1.0	-57.24	291.84	1.95	-55.29
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCSC	REAL250004779881	0	32	-1.0	-54.40	297.90	1.89	-52.51
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004779882	0	34	-1.0	-57.55	293.60	1.84	-55.71
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004779883	0	31	-1.0	-56.79	273.71	1.31	-55.48
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779884	0	34	-1.0	-56.69	296.16	2.20	-54.49
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779885	0	31	-1.0	-56.37	274.66	1.41	-54.96
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004779886	0	32	-1.0	-57.04	284.10	2.19	-54.85
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004779887	0	36	-1.0	-59.31	310.07	3.41	-55.90
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004779888	0	36	-1.0	-60.98	308.60	3.25	-57.73
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004779889	0	32	-1.0	-59.22	286.11	0.73	-58.49
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779890	0	38	-1.0	-58.87	325.68	3.50	-55.37
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004779891	0	32	-1.0	-59.22	286.11	0.73	-58.49
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004779892	0	38	-1.0	-56.52	321.03	3.49	-53.03
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004779893	0	35	-1.0	-59.43	308.01	1.73	-57.70
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779894	0	36	-1.0	-58.64	322.05	2.36	-56.28
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004779895	0	33	-1.0	-52.74	293.70	-1.76	-54.50
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779896	0	35	-1.0	-59.00	309.24	1.80	-57.20
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779897	0	35	-1.0	-59.38	307.19	1.57	-57.81
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004779898	0	32	-1.0	-55.18	289.73	1.19	-53.99
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779899	0	37	-1.0	-58.36	307.82	2.33	-56.03
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004779900	0	35	-1.0	-58.57	305.98	1.27	-57.30
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779901	0	40	-1.0	-56.38	331.12	3.44	-52.94
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004779902	0	36	-1.0	-55.76	306.33	0.81	-54.95
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004779903	0	28	-1.0	-64.11	276.50	-0.14	-64.25
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779904	0	35	-1.0	-60.12	304.17	2.84	-57.28
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004779905	0	31	-1.0	-62.41	286.04	-1.73	-64.14
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004779906	0	38	-1.0	-59.27	315.55	3.04	-56.23
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004779907	0	28	-1.0	-62.45	268.03	-2.53	-64.98
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779908	0	35	-1.0	-54.66	306.55	0.41	-54.25
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779909	0	33	-1.0	-59.19	300.64	1.57	-57.62
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779910	0	32	-1.0	-56.25	287.47	1.98	-54.27
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004779911	0	35	-1.0	-56.74	306.26	2.99	-53.75
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004779912	0	37	-1.0	-56.69	307.74	2.51	-54.18
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004779913	0	40	-1.0	-55.87	319.63	2.87	-53.00
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004779914	0	35	-1.0	-60.48	299.61	1.18	-59.30
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779915	0	37	-1.0	-57.60	313.33	2.71	-54.89
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004779916	0	40	-1.0	-57.18	329.89	3.10	-54.08
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004779917	0	33	-1.0	-57.58	288.70	2.43	-55.15
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004779918	0	36	-1.0	-56.78	307.36	0.72	-56.06
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004779919	0	35	-1.0	-57.54	301.07	2.72	-54.82
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779920	0	40	-1.0	-55.32	320.58	3.02	-52.30
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779921	0	32	-1.0	-59.20	287.84	2.01	-57.19
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC)CC1	REAL250004779922	0	35	-1.0	-60.12	306.06	2.62	-57.50
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004779923	0	38	-1.0	-56.98	322.90	3.50	-53.48
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004779924	0	31	-1.0	-59.11	280.90	0.53	-58.58
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004779925	0	35	-1.0	-57.05	303.64	2.80	-54.25
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC)CCC1	REAL250004779926	0	38	-1.0	-60.25	316.90	2.95	-57.30
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779927	0	35	-1.0	-54.51	308.69	0.69	-53.82
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004779928	0	35	-1.0	-59.25	298.39	2.49	-56.76
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779929	0	35	-1.0	-56.57	308.97	2.76	-53.81
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC)CC1	REAL250004779930	0	38	-1.0	-60.75	327.57	3.39	-57.36
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004779931	0	33	-1.0	-61.06	291.19	2.55	-58.51
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004779932	0	33	-1.0	-67.07	299.97	2.55	-64.52
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004779933	0	33	-1.0	-60.91	292.31	2.66	-58.25
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004779934	0	36	-1.0	-60.93	307.85	0.82	-60.11
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC)COC1	REAL250004779935	0	36	-1.0	-59.24	308.37	0.57	-58.67
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779936	0	38	-1.0	-58.74	317.34	3.30	-55.44
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779937	0	32	-1.0	-60.23	283.60	2.01	-58.22
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004779938	0	36	-1.0	-59.81	310.99	3.37	-56.44
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779939	0	40	-1.0	-57.28	323.76	3.19	-54.09
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC)CC	REAL250004779940	0	38	-1.0	-58.61	322.93	3.45	-55.16
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004779941	0	38	-1.0	-60.46	318.12	3.19	-57.27
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004779942	0	35	-1.0	-58.23	299.63	2.53	-55.70
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004779943	0	32	-1.0	-58.85	283.38	2.10	-56.75
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CSC	REAL250004779944	0	30	-1.0	-58.15	288.82	1.56	-56.59
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004779945	0	35	-1.0	-58.40	300.27	2.65	-55.75
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004779946	0	32	-1.0	-58.68	293.91	1.78	-56.90
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004779947	0	36	-1.0	-61.12	307.39	2.05	-59.07
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004779948	0	36	-1.0	-60.57	307.47	3.21	-57.36
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004779949	0	35	-1.0	-58.37	300.28	2.64	-55.73
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004779950	0	33	-1.0	-53.92	290.40	-0.21	-54.13
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004779951	0	38	-1.0	-58.70	312.22	3.05	-55.65
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779952	0	36	-1.0	-56.49	323.44	3.50	-52.99
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC)CC1	REAL250004779953	0	36	-1.0	-62.09	314.22	1.88	-60.21
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004779954	0	31	-1.0	-58.15	285.90	-1.75	-59.90
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779955	0	34	-1.0	-55.34	314.47	1.23	-54.11
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004779956	0	38	-1.0	-58.64	316.83	3.17	-55.47
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004779957	0	30	-1.0	-52.80	280.69	1.07	-51.73
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779958	0	40	-1.0	-59.31	323.76	2.81	-56.50
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004779959	0	34	-1.0	-59.61	297.85	0.86	-58.75
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779960	0	36	-1.0	-58.93	323.77	3.67	-55.26
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004779961	0	36	-1.0	-54.89	306.69	0.44	-54.45
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004779962	0	36	-1.0	-58.52	306.78	3.10	-55.42
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004779963	0	36	-1.0	-58.03	308.56	0.73	-57.30
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004779964	0	32	-1.0	-54.24	291.84	-1.67	-55.91
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779965	0	40	-1.0	-57.36	325.91	3.14	-54.22
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779966	0	33	-1.0	-58.03	301.94	2.72	-55.31
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004779967	0	35	-1.0	-56.90	304.14	2.69	-54.21
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779968	0	37	-1.0	-56.47	309.62	2.69	-53.78
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004779969	0	32	-1.0	-58.95	285.06	2.11	-56.84
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004779970	0	32	-1.0	-61.54	295.44	1.76	-59.78
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004779971	0	32	-1.0	-64.58	292.24	0.10	-64.48
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004779972	0	36	-1.0	-54.69	308.07	0.75	-53.94
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004779973	0	34	-1.0	-56.96	300.43	1.95	-55.01
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004779974	0	32	-1.0	-58.07	293.90	1.61	-56.46
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004779975	0	32	-1.0	-58.97	285.05	2.11	-56.86
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004779976	0	36	-1.0	-65.80	319.36	2.11	-63.69
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004779977	0	30	-1.0	-58.44	281.61	0.96	-57.48
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004779978	0	32	-1.0	-56.68	286.36	1.97	-54.71
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779979	0	40	-1.0	-57.43	334.83	3.49	-53.94
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004779980	0	31	-1.0	-50.69	284.77	-0.23	-50.92
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004779981	0	28	-1.0	-60.02	277.23	-0.01	-60.03
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004779982	0	35	-1.0	-48.11	305.66	2.15	-45.96
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004779983	0	31	-1.0	-55.38	287.32	1.69	-53.69
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779984	0	35	-1.0	-60.52	304.57	2.71	-57.81
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004779985	0	36	-1.0	-59.61	318.26	2.28	-57.33
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004779986	0	36	-1.0	-56.89	307.89	0.76	-56.13
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779987	0	40	-1.0	-56.80	331.96	3.37	-53.43
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004779988	0	38	-1.0	-58.45	314.84	2.88	-55.57
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004779989	0	29	-1.0	-56.88	277.48	0.39	-56.49
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004779990	0	31	-1.0	-59.77	289.54	-0.92	-60.69
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779991	0	35	-1.0	-59.19	306.44	2.88	-56.31
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004779992	0	29	-1.0	-56.16	276.66	1.60	-54.56
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004779993	0	40	-1.0	-56.79	335.23	3.48	-53.31
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004779994	0	28	-1.0	-62.33	275.79	0.38	-61.95
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779995	0	34	-1.0	-61.57	313.75	2.23	-59.34
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779996	0	35	-1.0	-58.94	304.18	2.72	-56.22
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779997	0	35	-1.0	-57.11	302.36	2.24	-54.87
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004779998	0	36	-1.0	-59.49	317.36	3.68	-55.81
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004779999	0	38	-1.0	-58.04	322.75	2.95	-55.09
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780000	0	35	-1.0	-58.42	300.97	2.89	-55.53
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004780001	0	32	-1.0	-59.75	295.50	1.93	-57.82
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004780002	0	33	-1.0	-64.80	301.14	2.29	-62.51
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004780003	0	32	-1.0	-68.72	294.65	0.70	-68.02
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780004	0	38	-1.0	-59.05	327.97	3.65	-55.40
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004780005	0	28	-1.0	-57.86	276.97	0.09	-57.77
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004780006	0	38	-1.0	-56.78	327.78	3.76	-53.02
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004780007	0	35	-1.0	-57.37	303.42	2.83	-54.54
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004780008	0	31	-1.0	-62.38	290.15	-0.77	-63.15
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004780009	0	32	-1.0	-59.38	289.95	2.54	-56.84
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780010	0	36	-1.0	-56.43	317.06	2.93	-53.50
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004780011	0	38	-1.0	-58.82	317.10	3.12	-55.70
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004780012	0	38	-1.0	-57.88	320.03	3.30	-54.58
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004780013	0	33	-1.0	-59.48	296.11	2.92	-56.56
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004780014	0	33	-1.0	-58.88	298.63	2.74	-56.14
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004780015	0	32	-1.0	-53.90	289.57	2.19	-51.71
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780016	0	38	-1.0	-56.57	318.43	2.79	-53.78
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004780017	0	29	-1.0	-56.46	270.32	1.50	-54.96
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004780018	0	33	-1.0	-56.89	294.01	0.61	-56.28
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004780019	0	34	-1.0	-54.68	300.18	1.67	-53.01
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004780020	0	35	-1.0	-56.95	316.96	2.72	-54.23
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004780021	0	32	-1.0	-61.62	287.55	2.52	-59.10
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004780022	0	34	-1.0	-56.25	299.89	0.70	-55.55
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780023	0	40	-1.0	-58.69	329.32	3.10	-55.59
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004780024	0	36	-1.0	-58.35	307.47	3.27	-55.08
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004780025	0	38	-1.0	-59.06	317.97	2.92	-56.14
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780026	0	35	-1.0	-59.04	309.34	2.79	-56.25
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004780027	0	32	-1.0	-61.27	292.42	1.61	-59.66
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004780028	0	36	-1.0	-60.58	313.33	0.91	-59.67
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004780029	0	31	-1.0	-51.57	279.51	1.43	-50.14
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004780030	0	34	-1.0	-58.28	299.32	0.83	-57.45
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004780031	0	36	-1.0	-58.31	307.62	3.25	-55.06
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004780032	0	36	-1.0	-58.15	312.26	3.32	-54.83
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004780033	0	31	-1.0	-54.18	287.30	0.98	-53.20
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004780034	0	32	-1.0	-60.94	291.68	2.00	-58.94
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004780035	0	30	-1.0	-62.70	281.67	0.05	-62.65
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780036	0	33	-1.0	-59.94	300.11	0.29	-59.65
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004780037	0	31	-1.0	-63.70	286.52	0.84	-62.86
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004780038	0	30	-1.0	-60.86	284.45	-1.36	-62.22
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004780039	0	32	-1.0	-61.72	295.10	1.64	-60.08
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004780040	0	32	-1.0	-58.24	289.92	1.00	-57.24
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780041	0	40	-1.0	-56.48	329.19	3.97	-52.51
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780042	0	38	-1.0	-54.71	315.02	2.94	-51.77
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004780043	0	33	-1.0	-60.04	298.08	1.79	-58.25
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004780044	0	36	-1.0	-61.14	310.07	1.91	-59.23
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004780045	0	36	-1.0	-58.86	307.85	3.65	-55.21
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780046	0	31	-1.0	-58.73	303.47	2.50	-56.23
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004780047	0	30	-1.0	-68.18	282.27	0.34	-67.84
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004780048	0	31	-1.0	-55.57	288.14	1.05	-54.52
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004780049	0	36	-1.0	-61.21	309.05	3.21	-58.00
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004780050	0	36	-1.0	-57.87	308.62	2.95	-54.92
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780051	0	38	-1.0	-56.58	324.05	3.25	-53.33
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004780052	0	29	-1.0	-55.10	279.63	1.07	-54.03
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004780053	0	36	-1.0	-57.79	308.13	2.97	-54.82
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004780054	0	38	-1.0	-57.02	322.61	3.36	-53.66
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004780055	0	32	-1.0	-62.25	285.68	1.98	-60.27
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004780056	0	36	-1.0	-59.73	315.34	1.66	-58.07
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004780057	0	32	-1.0	-59.01	291.66	2.24	-56.77
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004780058	0	34	-1.0	-51.90	298.60	1.93	-49.97
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004780059	0	34	-1.0	-60.46	299.24	1.91	-58.55
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780060	0	38	-1.0	-56.71	330.58	3.42	-53.29
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004780061	0	30	-1.0	-52.49	284.68	1.85	-50.64
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004780062	0	30	-1.0	-65.38	280.72	1.71	-63.67
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780063	0	35	-1.0	-56.37	309.08	2.64	-53.73
CCC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC)C(C)C	REAL250004780064	0	40	-1.0	-56.10	324.04	3.76	-52.34
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004780065	0	38	-1.0	-59.05	320.73	3.20	-55.85
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004780066	0	33	-1.0	-60.76	298.06	2.97	-57.79
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004780067	0	32	-1.0	-58.16	286.54	2.04	-56.12
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780068	0	31	-1.0	-55.42	281.13	1.46	-53.96
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004780069	0	38	-1.0	-59.81	313.89	2.91	-56.90
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004780070	0	34	-1.0	-58.76	297.80	1.34	-57.42
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004780071	0	32	-1.0	-57.35	290.84	-2.52	-59.87
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004780072	0	29	-1.0	-53.49	270.47	1.54	-51.95
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004780073	0	30	-1.0	-57.14	283.47	-0.18	-57.32
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004780074	0	38	-1.0	-56.84	326.87	3.42	-53.42
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004780075	0	33	-1.0	-59.53	298.71	2.85	-56.68
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004780076	0	36	-1.0	-60.55	314.50	3.57	-56.98
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004780077	0	36	-1.0	-54.63	319.04	1.48	-53.15
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004780078	0	32	-1.0	-58.95	285.06	2.11	-56.84
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004780079	0	38	-1.0	-59.51	325.53	3.42	-56.09
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004780080	0	34	-1.0	-61.56	297.32	0.58	-60.98
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004780081	0	36	-1.0	-57.79	307.16	3.08	-54.71
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004780082	0	34	-1.0	-56.93	303.78	1.81	-55.12
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004780083	0	35	-1.0	-49.49	310.64	2.04	-47.45
CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780084	0	32	-1.0	-57.84	297.69	1.97	-55.87
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004780085	0	36	-1.0	-61.95	310.51	2.04	-59.91
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004780086	0	36	-1.0	-58.49	306.94	3.35	-55.14
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780087	0	36	-1.0	-59.50	323.02	3.46	-56.04
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004780088	0	36	-1.0	-57.69	309.19	3.18	-54.51
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004780089	0	32	-1.0	-55.81	292.26	0.30	-55.51
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004780090	0	33	-1.0	-61.77	298.73	2.73	-59.04
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004780091	0	34	-1.0	-58.94	297.84	0.87	-58.07
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC)CCC1	REAL250004780092	0	36	-1.0	-59.56	308.20	3.23	-56.33
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004780093	0	36	-1.0	-60.76	311.77	3.25	-57.51
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004780094	0	32	-1.0	-59.19	286.11	0.73	-58.46
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004780095	0	36	-1.0	-58.85	306.16	3.18	-55.67
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004780096	0	29	-1.0	-56.47	275.17	1.64	-54.83
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004780097	0	29	-1.0	-56.46	275.17	1.63	-54.83
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004780098	0	36	-1.0	-61.32	313.12	3.28	-58.04
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004780099	0	32	-1.0	-62.12	291.52	2.01	-60.11
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004780100	0	34	-1.0	-56.50	297.40	0.46	-56.04
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004780101	0	35	-1.0	-60.01	304.56	2.75	-57.26
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004780102	0	36	-1.0	-59.78	305.40	0.59	-59.19
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004780103	0	31	-1.0	-61.41	288.12	2.52	-58.89
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780104	0	31	-1.0	-61.00	293.52	1.53	-59.47
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004780105	0	31	-1.0	-59.93	286.55	2.60	-57.33
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004780106	0	30	-1.0	-55.23	277.63	-2.99	-58.22
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004780107	0	36	-1.0	-59.54	315.14	3.37	-56.17
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004780108	0	31	-1.0	-58.74	289.91	-1.60	-60.34
CC(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2F)N=C1	REAL250004780109	0	28	-1.0	-51.05	269.55	1.34	-49.71
CCC(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2F)N=C1	REAL250004780110	0	31	-1.0	-51.36	289.86	2.15	-49.21
CCOC1=CC=C(S(=O)(=O)[N-]C(C)=O)C2=CC=CC=C12	REAL250004780111	0	34	-1.0	-53.29	295.81	2.70	-50.59
CCCCCCOCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780112	0	41	-1.0	-48.85	344.30	2.47	-46.38
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)S1	REAL250004780113	0	30	-1.0	-48.57	290.21	-2.85	-51.42
CCC1=CC=C(CCC(=O)[N-]S(=O)(=O)N(C)CC)C=C1	REAL250004780114	0	41	-1.0	-46.89	348.03	4.21	-42.68
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004780115	0	26	-1.0	-45.95	260.84	-0.11	-46.06
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004780116	0	33	-1.0	-53.21	297.37	0.31	-52.90
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004780117	0	32	-1.0	-45.88	295.12	1.70	-44.18
CCN(C)S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004780118	0	33	-1.0	-48.09	276.86	-0.91	-49.00
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004780119	0	29	-1.0	-44.62	273.96	1.48	-43.14
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(F)=C1	REAL250004780120	0	33	-1.0	-49.94	296.89	0.75	-49.19
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004780121	0	32	-1.0	-51.49	292.64	1.64	-49.85
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004780122	0	33	-1.0	-51.18	298.22	1.48	-49.70
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004780123	0	30	-1.0	-49.99	282.11	1.74	-48.25
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004780124	0	32	-1.0	-46.72	290.15	2.03	-44.69
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004780125	0	38	-1.0	-47.43	303.58	2.25	-45.18
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004780126	0	32	-1.0	-48.75	297.65	2.39	-46.36
CCN(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1	REAL250004780127	0	36	-1.0	-50.02	314.06	2.56	-47.46
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004780128	0	29	-1.0	-43.71	274.19	1.52	-42.19
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC	REAL250004780129	0	36	-1.0	-52.04	312.05	1.32	-50.72
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004780130	0	36	-1.0	-60.72	315.40	2.95	-57.77
CCN(C)S(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004780131	0	31	-1.0	-54.25	287.62	-0.68	-54.93
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004780132	0	32	-1.0	-50.99	292.43	1.79	-49.20
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N(C)CC)C=C1	REAL250004780133	0	39	-1.0	-49.71	336.55	3.92	-45.79
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004780134	0	35	-1.0	-48.19	305.15	2.64	-45.55
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004780135	0	32	-1.0	-48.85	287.96	2.07	-46.78
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(OC)=C1	REAL250004780136	0	36	-1.0	-51.71	310.80	1.39	-50.32
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1F	REAL250004780137	0	29	-1.0	-51.13	282.55	1.95	-49.18
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=C1	REAL250004780138	0	41	-1.0	-50.97	347.25	4.38	-46.59
CCN(C)S(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004780139	0	34	-1.0	-52.93	308.65	-0.29	-53.22
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004780140	0	32	-1.0	-46.13	288.47	-1.90	-48.03
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CN1C	REAL250004780141	0	35	-1.0	-48.69	308.24	1.65	-47.04
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004780142	0	36	-1.0	-49.57	289.75	1.82	-47.75
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004780143	0	29	-1.0	-51.49	273.90	1.89	-49.60
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004780144	0	29	-1.0	-45.76	267.76	1.45	-44.31
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004780145	0	29	-1.0	-45.99	278.09	1.90	-44.09
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004780146	0	29	-1.0	-46.66	273.97	1.08	-45.58
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004780147	0	34	-1.0	-56.63	303.47	1.64	-54.99
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004780148	0	41	-1.0	-51.01	337.48	3.70	-47.31
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004780149	0	31	-1.0	-42.20	289.54	2.05	-40.15
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004780150	0	29	-1.0	-49.58	269.45	0.98	-48.60
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004780151	0	29	-1.0	-50.78	274.26	1.08	-49.70
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004780152	0	29	-1.0	-49.34	278.00	1.87	-47.47
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004780153	0	30	-1.0	-50.93	276.31	0.66	-50.27
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004780154	0	33	-1.0	-49.98	290.77	0.69	-49.29
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004780155	0	29	-1.0	-55.71	265.92	1.46	-54.25
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004780156	0	36	-1.0	-58.04	317.63	0.29	-57.75
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004780157	0	35	-1.0	-47.13	305.13	2.77	-44.36
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004780158	0	36	-1.0	-52.79	315.65	2.02	-50.77
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004780159	0	38	-1.0	-50.96	321.52	3.30	-47.66
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004780160	0	35	-1.0	-44.72	311.55	2.84	-41.88
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1F	REAL250004780161	0	33	-1.0	-53.60	295.31	0.76	-52.84
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004780162	0	32	-1.0	-51.98	299.55	2.72	-49.26
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CC(C)=CC2=N1	REAL250004780163	0	35	-1.0	-59.81	311.36	2.34	-57.47
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(COC)=C1	REAL250004780164	0	36	-1.0	-53.84	316.33	1.08	-52.76
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004780165	0	30	-1.0	-48.53	284.96	0.19	-48.34
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004780166	0	30	-1.0	-49.11	282.40	1.72	-47.39
CCN(C)S(=O)(=O)[N-]C(=O)C1C(C=C(C)C)C1(C)C	REAL250004780167	0	42	-1.0	-49.18	345.55	3.46	-45.72
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004780168	0	38	-1.0	-47.30	326.55	3.44	-43.86
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004780169	0	33	-1.0	-54.18	290.75	0.66	-53.52
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1	REAL250004780170	0	36	-1.0	-48.05	313.24	1.26	-46.79
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004780171	0	32	-1.0	-49.43	287.39	0.06	-49.37
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004780172	0	30	-1.0	-45.46	282.17	1.77	-43.69
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004780173	0	32	-1.0	-50.62	277.42	2.05	-48.57
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004780174	0	35	-1.0	-51.60	298.70	2.69	-48.91
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004780175	0	35	-1.0	-52.87	304.17	2.70	-50.17
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1	REAL250004780176	0	32	-1.0	-44.88	300.47	2.48	-42.40
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004780177	0	38	-1.0	-46.63	310.34	2.39	-44.24
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=C1	REAL250004780178	0	36	-1.0	-49.87	312.63	1.63	-48.24
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004780179	0	29	-1.0	-49.92	267.68	1.43	-48.49
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004780180	0	32	-1.0	-45.03	290.15	2.03	-43.00
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004780181	0	29	-1.0	-48.72	272.31	1.53	-47.19
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(C)=C1	REAL250004780182	0	38	-1.0	-49.18	322.16	3.17	-46.01
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004780183	0	32	-1.0	-54.24	295.48	2.63	-51.61
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C#N	REAL250004780184	0	34	-1.0	-56.66	312.50	2.70	-53.96
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C)C=C1C	REAL250004780185	0	41	-1.0	-47.23	341.89	3.91	-43.32
CCN(C)S(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1C	REAL250004780186	0	38	-1.0	-51.83	325.63	0.76	-51.07
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004780187	0	32	-1.0	-50.92	281.31	-0.46	-51.38
CCN(C)S(=O)(=O)[N-]C(=O)CCN1N=C(C)C=C1C	REAL250004780188	0	38	-1.0	-47.44	328.68	1.03	-46.41
CCN(C)S(=O)(=O)[N-]C(=O)C(C)NC(=O)C(C)(C)C	REAL250004780189	0	41	-1.0	-45.14	341.69	-0.45	-45.59
CCN(C)S(=O)(=O)[N-]C(=O)CCNC(=O)C(C)(C)C	REAL250004780190	0	41	-1.0	-52.90	343.26	-0.65	-53.55
CCCC1=NNC(C(=O)[N-]S(=O)(=O)N(C)CC)=C1	REAL250004780191	0	35	-1.0	-45.33	307.28	-0.26	-45.59
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004780192	0	31	-1.0	-55.18	278.81	0.08	-55.10
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004780193	0	31	-1.0	-64.04	285.07	0.22	-63.82
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=C1	REAL250004780194	0	35	-1.0	-51.29	304.25	2.82	-48.47
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(OC)=C1	REAL250004780195	0	37	-1.0	-51.01	323.15	1.78	-49.23
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004780196	0	35	-1.0	-50.86	298.79	2.72	-48.14
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004780197	0	32	-1.0	-51.02	289.16	2.00	-49.02
CCN(C)S(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C	REAL250004780198	0	36	-1.0	-50.41	312.73	2.60	-47.81
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004780199	0	32	-1.0	-52.73	282.67	2.03	-50.70
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004780200	0	35	-1.0	-53.33	299.64	2.56	-50.77
CCN(C)S(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004780201	0	32	-1.0	-45.86	297.39	0.66	-45.20
CCN(C)S(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1	REAL250004780202	0	36	-1.0	-50.93	310.52	2.44	-48.49
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=C1	REAL250004780203	0	36	-1.0	-50.01	313.25	1.26	-48.75
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004780204	0	41	-1.0	-46.63	325.92	2.94	-43.69
CCN(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004780205	0	35	-1.0	-47.65	316.87	2.64	-45.01
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)N(C)CC)S1	REAL250004780206	0	35	-1.0	-51.30	314.19	2.43	-48.87
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004780207	0	35	-1.0	-50.56	307.14	1.88	-48.68
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)N(C)CC)=C1	REAL250004780208	0	35	-1.0	-51.56	313.19	2.37	-49.19
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004780209	0	31	-1.0	-49.12	286.37	-0.25	-49.37
CCN(C)S(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004780210	0	35	-1.0	-57.12	310.48	-0.58	-57.70
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)S1	REAL250004780211	0	31	-1.0	-48.01	297.00	0.88	-47.13
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004780212	0	29	-1.0	-48.98	282.64	1.98	-47.00
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCN(C(N)=O)C1	REAL250004780213	0	38	-1.0	-54.31	313.60	-2.24	-56.55
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004780214	0	32	-1.0	-51.00	283.91	0.88	-50.12
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004780215	0	36	-1.0	-50.53	311.21	3.01	-47.52
CCN(C)S(=O)(=O)[N-]C(=O)COC1=CC=CC(C)=C1	REAL250004780216	0	36	-1.0	-50.50	314.06	2.56	-47.94
CCN(C)S(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C#N	REAL250004780217	0	34	-1.0	-57.47	312.88	2.29	-55.18
CCN(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004780218	0	33	-1.0	-46.88	299.07	1.94	-44.94
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004780219	0	26	-1.0	-45.31	269.47	0.91	-44.40
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004780220	0	36	-1.0	-50.11	315.08	3.14	-46.97
CCN(C)S(=O)(=O)[N-]C(=O)C1CCN(C(C)=O)CC1	REAL250004780221	0	39	-1.0	-53.01	321.14	0.35	-52.66
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C(=N1)C=CC=C2C	REAL250004780222	0	35	-1.0	-60.54	310.68	2.19	-58.35
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004780223	0	35	-1.0	-48.35	300.50	2.45	-45.90
CCN(C)S(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004780224	0	32	-1.0	-57.09	287.91	0.59	-56.50
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004780225	0	36	-1.0	-53.09	306.92	3.29	-49.80
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=C(C)ON=C1C	REAL250004780226	0	37	-1.0	-45.44	322.27	1.53	-43.91
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(COC)C=C1	REAL250004780227	0	36	-1.0	-51.41	316.42	1.11	-50.30
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004780228	0	33	-1.0	-52.41	295.85	-1.84	-54.25
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2CCCC2=C1	REAL250004780229	0	39	-1.0	-49.58	329.26	3.87	-45.71
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004780230	0	35	-1.0	-49.84	310.70	2.81	-47.03
CCN(C)S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004780231	0	27	-1.0	-49.46	267.61	0.05	-49.41
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004780232	0	39	-1.0	-49.30	317.75	4.18	-45.12
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004780233	0	32	-1.0	-52.44	290.75	1.63	-50.81
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004780234	0	39	-1.0	-53.14	323.98	3.85	-49.29
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004780235	0	38	-1.0	-46.76	318.58	3.22	-43.54
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004780236	0	33	-1.0	-51.80	298.44	2.32	-49.48
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC=C2O1	REAL250004780237	0	35	-1.0	-53.40	308.50	2.31	-51.09
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004780238	0	36	-1.0	-50.05	315.07	3.15	-46.90
CCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004780239	0	30	-1.0	-43.15	273.23	-3.92	-47.07
CCN(C)S(=O)(=O)[N-]C(=O)CN1CCCS1(=O)=O	REAL250004780240	0	34	-1.0	-60.04	306.33	-3.22	-63.26
CCSCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780241	0	32	-1.0	-44.65	289.93	1.10	-43.55
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CN2C=CC=CC2=N1	REAL250004780242	0	35	-1.0	-62.25	309.85	2.57	-59.68
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)CC)O1	REAL250004780243	0	32	-1.0	-51.68	287.18	0.88	-50.80
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004780244	0	33	-1.0	-62.17	295.77	-1.86	-64.03
CCN(C)S(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004780245	0	36	-1.0	-48.05	302.44	-0.49	-48.54
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=C1	REAL250004780246	0	37	-1.0	-49.50	325.53	2.21	-47.29
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780247	0	37	-1.0	-58.23	323.45	3.45	-54.78
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004780248	0	32	-1.0	-45.48	286.18	0.17	-45.31
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1COC	REAL250004780249	0	36	-1.0	-49.93	309.24	1.30	-48.63
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=NN1C	REAL250004780250	0	35	-1.0	-51.50	303.65	0.27	-51.23
CCCC1=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=NN1C	REAL250004780251	0	38	-1.0	-51.91	325.15	1.05	-50.86
CCC1=NNC(C(=O)[N-]S(=O)(=O)N(C)CC)=C1	REAL250004780252	0	32	-1.0	-45.67	285.78	-1.04	-46.71
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004780253	0	36	-1.0	-48.61	301.65	0.08	-48.53
CCN(C)S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004780254	0	31	-1.0	-48.23	268.85	-1.63	-49.86
CCN(C)S(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004780255	0	31	-1.0	-48.29	294.13	0.13	-48.16
CCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004780256	0	31	-1.0	-44.87	277.84	0.67	-44.20
CCN(C)S(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004780257	0	39	-1.0	-49.61	320.20	1.99	-47.62
CCN(C)S(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004780258	0	32	-1.0	-43.06	298.83	-0.52	-43.58
CCOCCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780259	0	35	-1.0	-48.09	300.76	-0.21	-48.30
CCN(C)S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004780260	0	35	-1.0	-45.00	299.53	-0.24	-45.24
CCN(C)S(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004780261	0	40	-1.0	-47.69	336.33	-0.53	-48.22
CCN(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004780262	0	33	-1.0	-52.23	294.25	-1.02	-53.25
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C(C)=O)C=C1	REAL250004780263	0	37	-1.0	-49.52	324.26	2.36	-47.16
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)NC1=O	REAL250004780264	0	32	-1.0	-51.89	289.57	-2.24	-54.13
CCN(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004780265	0	35	-1.0	-54.96	299.92	1.20	-53.76
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004780266	0	29	-1.0	-41.25	278.21	0.57	-40.68
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004780267	0	33	-1.0	-47.59	296.32	0.13	-47.46
CCN(C)S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004780268	0	33	-1.0	-49.49	289.98	0.91	-48.58
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004780269	0	38	-1.0	-46.00	324.67	0.10	-45.90
CCN(C)S(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004780270	0	33	-1.0	-64.87	300.95	1.88	-62.99
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004780271	0	32	-1.0	-51.83	282.77	2.06	-49.77
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004780272	0	35	-1.0	-53.34	307.36	3.63	-49.71
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780273	0	36	-1.0	-57.64	310.55	2.86	-54.78
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004780274	0	35	-1.0	-51.81	294.15	2.57	-49.24
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004780275	0	29	-1.0	-46.24	273.73	0.91	-45.33
CCCCC(CC)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780276	0	40	-1.0	-46.46	321.27	3.09	-43.37
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1OC	REAL250004780277	0	37	-1.0	-55.05	322.03	1.85	-53.20
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004780278	0	33	-1.0	-56.88	303.50	2.52	-54.36
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004780279	0	39	-1.0	-50.27	321.01	4.02	-46.25
CCN(C)S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004780280	0	37	-1.0	-46.03	314.63	1.81	-44.22
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004780281	0	35	-1.0	-56.29	302.73	3.63	-52.66
CCC(C(=O)[N-]S(=O)(=O)N(C)CC)C1=CC=CC=C1	REAL250004780282	0	38	-1.0	-47.78	316.94	3.80	-43.98
CCCCCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780283	0	37	-1.0	-46.31	309.72	2.09	-44.22
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780284	0	36	-1.0	-49.26	317.22	-2.37	-51.63
CCN(C)S(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004780285	0	32	-1.0	-53.81	284.52	-2.69	-56.50
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004780286	0	33	-1.0	-52.86	279.73	0.03	-52.83
CCN(C)S(=O)(=O)[N-]C(=O)CSCCOC	REAL250004780287	0	33	-1.0	-46.22	301.93	-0.62	-46.84
CCN(C)S(=O)(=O)[N-]C(=O)COC1=CC=CC(C#N)=C1	REAL250004780288	0	34	-1.0	-50.12	313.50	2.28	-47.84
CCN(C)S(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004780289	0	44	-1.0	-46.74	347.41	3.72	-43.02
CCOC1CC1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780290	0	33	-1.0	-46.58	289.82	-0.34	-46.92
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004780291	0	30	-1.0	-42.91	267.76	0.03	-42.88
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780292	0	33	-1.0	-42.89	286.55	0.73	-42.16
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C(C)C	REAL250004780293	0	36	-1.0	-44.65	310.70	1.24	-43.41
CCN(C)S(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004780294	0	32	-1.0	-45.44	282.97	-2.51	-47.95
CCCC(C(=O)[N-]S(=O)(=O)N(C)CC)C1=CC=CC=C1	REAL250004780295	0	41	-1.0	-48.01	338.44	4.55	-43.46
CCN(C)S(=O)(=O)[N-]C(=O)CCCCCNC(C)=O	REAL250004780296	0	41	-1.0	-51.62	349.02	-0.34	-51.96
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004780297	0	36	-1.0	-49.87	304.77	3.76	-46.11
C=CCSCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780298	0	30	-1.0	-47.65	281.07	0.87	-46.78
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004780299	0	35	-1.0	-53.69	309.00	1.48	-52.21
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004780300	0	33	-1.0	-52.94	285.50	1.70	-51.24
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004780301	0	32	-1.0	-49.10	295.51	1.94	-47.16
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004780302	0	32	-1.0	-41.54	291.06	2.64	-38.90
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(COC)O1	REAL250004780303	0	33	-1.0	-52.24	299.36	-0.84	-53.08
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1SC	REAL250004780304	0	33	-1.0	-54.02	297.08	2.38	-51.64
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1	REAL250004780305	0	36	-1.0	-45.72	326.00	3.17	-42.55
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004780306	0	32	-1.0	-48.02	283.70	2.10	-45.92
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004780307	0	34	-1.0	-50.58	297.26	1.23	-49.35
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004780308	0	33	-1.0	-45.84	294.26	-0.27	-46.11
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004780309	0	43	-1.0	-46.89	331.77	2.60	-44.29
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004780310	0	36	-1.0	-57.90	305.66	1.84	-56.06
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004780311	0	32	-1.0	-46.79	285.89	0.88	-45.91
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004780312	0	32	-1.0	-46.18	295.37	1.86	-44.32
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)C)C=C1	REAL250004780313	0	41	-1.0	-51.03	342.54	4.06	-46.97
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(SC)C=C1	REAL250004780314	0	33	-1.0	-49.30	301.42	2.38	-46.92
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004780315	0	31	-1.0	-45.91	282.53	0.12	-45.79
CCN(C)S(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004780316	0	36	-1.0	-50.68	318.21	2.37	-48.31
CCN(C)S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004780317	0	36	-1.0	-49.70	303.25	1.38	-48.32
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780318	0	35	-1.0	-45.08	303.25	-1.69	-46.77
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1C	REAL250004780319	0	32	-1.0	-49.46	303.59	-0.08	-49.54
CCN(C)S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004780320	0	32	-1.0	-46.48	286.13	-0.05	-46.53
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004780321	0	37	-1.0	-49.14	319.64	1.80	-47.34
CCN(C)S(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O	REAL250004780322	0	33	-1.0	-43.95	298.09	-3.50	-47.45
CCN(C)S(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004780323	0	32	-1.0	-53.87	280.62	-0.96	-54.83
CCN(C)S(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004780324	0	39	-1.0	-48.50	336.84	-0.32	-48.82
CCN(C)S(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004780325	0	32	-1.0	-48.04	286.53	0.94	-47.10
CCCCSCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780326	0	35	-1.0	-47.27	311.25	1.89	-45.38
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004780327	0	29	-1.0	-51.20	272.23	1.51	-49.69
CCN(C)S(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004780328	0	32	-1.0	-51.40	292.49	-1.17	-52.57
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C=NOC)C=C1	REAL250004780329	0	36	-1.0	-50.56	324.81	1.49	-49.07
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1OC	REAL250004780330	0	33	-1.0	-54.09	294.99	2.01	-52.08
CCN(C)S(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004780331	0	35	-1.0	-55.44	308.94	1.04	-54.40
CCN(C)S(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004780332	0	37	-1.0	-54.31	320.46	-3.91	-58.22
CCN(C)S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004780333	0	35	-1.0	-48.44	303.13	1.42	-47.02
CCN(C)S(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004780334	0	34	-1.0	-47.46	300.87	0.74	-46.72
CCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004780335	0	38	-1.0	-44.49	321.13	-1.28	-45.77
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780336	0	34	-1.0	-46.71	303.95	0.86	-45.85
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004780337	0	37	-1.0	-50.14	312.82	0.49	-49.65
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)ON=C1C	REAL250004780338	0	37	-1.0	-47.10	324.19	1.49	-45.61
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004780339	0	32	-1.0	-68.38	288.01	0.16	-68.22
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004780339	1	32	-1.0	-54.73	285.79	0.17	-54.56
CCN(C)S(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004780340	0	26	-1.0	-44.15	267.15	0.77	-43.38
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CSC)O1	REAL250004780341	0	33	-1.0	-52.07	310.42	1.32	-50.75
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)CC)S1	REAL250004780342	0	32	-1.0	-50.73	295.77	1.87	-48.86
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C(C)=C1	REAL250004780343	0	39	-1.0	-57.75	327.40	2.72	-55.03
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1OC	REAL250004780344	0	36	-1.0	-57.96	309.99	2.59	-55.37
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004780345	0	35	-1.0	-48.80	305.52	-2.40	-51.20
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004780346	0	31	-1.0	-60.75	285.58	3.05	-57.70
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004780347	0	31	-1.0	-51.00	289.46	2.02	-48.98
CCCCCCCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780348	0	43	-1.0	-46.47	352.72	3.65	-42.82
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004780349	0	33	-1.0	-57.13	288.69	1.95	-55.18
CCCCCCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780350	0	40	-1.0	-46.28	331.22	2.87	-43.41
CCCCCCCCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780351	0	46	-1.0	-46.38	374.22	4.43	-41.95
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004780352	0	38	-1.0	-49.56	316.35	2.89	-46.67
CCN(C)S(=O)(=O)[N-]C(=O)C(OC)C1=CC=CC=C1	REAL250004780353	0	36	-1.0	-51.76	315.88	2.16	-49.60
CCN(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004780354	0	38	-1.0	-48.02	326.63	3.55	-44.47
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004780355	0	35	-1.0	-45.73	304.62	-0.50	-46.23
CCN(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1	REAL250004780356	0	34	-1.0	-47.52	313.48	2.29	-45.23
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004780357	0	32	-1.0	-60.33	290.10	1.68	-58.65
CCCSCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780358	0	32	-1.0	-47.47	289.75	1.10	-46.37
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=C1	REAL250004780359	0	32	-1.0	-48.83	288.63	-1.94	-50.77
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004780360	0	28	-1.0	-45.04	273.30	0.00	-45.04
CCN(C)S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004780361	0	31	-1.0	-60.76	284.80	-4.15	-64.91
CCN(C)S(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004780362	0	31	-1.0	-56.17	294.41	1.09	-55.08
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004780363	0	32	-1.0	-56.34	286.73	0.69	-55.65
CCN(C)S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004780364	0	37	-1.0	-49.71	304.00	2.88	-46.83
CCN(C)S(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004780365	0	32	-1.0	-43.58	303.20	0.45	-43.13
CCN(C)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004780366	0	36	-1.0	-48.68	313.70	3.29	-45.39
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004780367	0	32	-1.0	-47.33	282.14	0.08	-47.25
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)CC)=C1	REAL250004780368	0	36	-1.0	-53.96	312.60	1.58	-52.38
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004780369	0	35	-1.0	-48.91	307.96	0.55	-48.36
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004780370	0	25	-1.0	-48.65	261.45	-1.11	-49.76
CCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)CC(C)(C)C	REAL250004780371	0	41	-1.0	-43.25	335.89	-0.64	-43.89
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CS1	REAL250004780372	0	35	-1.0	-50.63	309.16	2.25	-48.38
CCCCSC(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780373	0	38	-1.0	-48.45	329.71	2.46	-45.99
CCN(C)S(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004780374	0	36	-1.0	-50.08	316.91	3.44	-46.64
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2O1	REAL250004780375	0	35	-1.0	-51.95	312.12	2.31	-49.64
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1C	REAL250004780376	0	36	-1.0	-50.62	311.91	3.33	-47.29
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004780377	0	31	-1.0	-47.25	289.93	-0.12	-47.37
CCN(C)S(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004780378	0	38	-1.0	-47.08	328.82	2.40	-44.68
CCOC(CC)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780379	0	35	-1.0	-48.93	299.55	0.89	-48.04
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC#N	REAL250004780380	0	34	-1.0	-62.50	309.90	2.64	-59.86
CCN(C)S(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004780381	0	38	-1.0	-50.07	320.13	1.50	-48.57
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2O1	REAL250004780382	0	35	-1.0	-52.00	311.62	2.50	-49.50
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004780383	0	32	-1.0	-47.59	295.85	1.87	-45.72
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)CC)SC=C1	REAL250004780384	0	32	-1.0	-49.95	289.94	1.70	-48.25
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CS1	REAL250004780385	0	30	-1.0	-58.88	288.28	-2.96	-61.84
CCN(C)S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004780386	0	28	-1.0	-61.59	265.26	-3.98	-65.57
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004780387	0	36	-1.0	-54.29	303.76	3.23	-51.06
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)C	REAL250004780388	0	38	-1.0	-52.39	325.37	0.96	-51.43
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004780389	0	32	-1.0	-49.23	293.07	-1.10	-50.33
CCC1=NC(CC(=O)[N-]S(=O)(=O)N(C)CC)=CS1	REAL250004780390	0	34	-1.0	-53.24	310.66	0.59	-52.65
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C)=C2)CC1	REAL250004780391	0	39	-1.0	-50.43	326.20	4.43	-46.00
CCN(C)S(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004780392	0	36	-1.0	-50.06	309.97	1.63	-48.43
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004780393	0	41	-1.0	-47.99	320.46	2.70	-45.29
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(COC)=N1	REAL250004780394	0	32	-1.0	-54.84	302.68	-2.05	-56.89
CCN(C)S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004780395	0	39	-1.0	-46.75	322.07	3.23	-43.52
CCC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)CC)S1	REAL250004780396	0	31	-1.0	-49.03	290.85	-0.12	-49.15
C=CCCOCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780397	0	33	-1.0	-48.64	292.62	0.69	-47.95
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004780398	0	32	-1.0	-65.27	285.56	-0.79	-66.06
CCN(C)S(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004780399	0	36	-1.0	-46.68	312.88	-1.72	-48.40
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004780400	0	41	-1.0	-45.57	329.14	3.53	-42.04
CCCCOC(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780401	0	38	-1.0	-49.57	321.52	1.59	-47.98
CCN(C)S(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004780402	0	38	-1.0	-48.68	318.87	1.42	-47.26
CCN(C)S(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004780403	0	41	-1.0	-49.57	339.09	2.12	-47.45
CCN(C)S(=O)(=O)[N-]C(=O)CCCCOC	REAL250004780404	0	35	-1.0	-46.05	300.40	-0.40	-46.45
CCN(C)S(=O)(=O)[N-]C(=O)C(C)OCC1CCCO1	REAL250004780405	0	40	-1.0	-55.89	335.61	0.50	-55.39
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004780406	0	32	-1.0	-54.53	298.87	0.41	-54.12
C=CCCOC(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780407	0	36	-1.0	-49.57	312.84	1.38	-48.19
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2O1	REAL250004780408	0	35	-1.0	-52.96	312.17	2.29	-50.67
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004780409	0	36	-1.0	-51.55	309.36	0.91	-50.64
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004780410	0	34	-1.0	-50.45	297.35	0.68	-49.77
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004780411	0	28	-1.0	-49.16	269.36	-0.87	-50.03
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004780412	0	29	-1.0	-52.68	280.09	-0.34	-53.02
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N(C)CC)S1	REAL250004780413	0	34	-1.0	-48.82	307.85	0.51	-48.31
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1CCCCC1	REAL250004780414	0	44	-1.0	-46.52	338.43	3.36	-43.16
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004780415	0	32	-1.0	-45.38	293.27	-3.57	-48.95
CCN(C)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004780416	0	29	-1.0	-45.15	269.25	1.03	-44.12
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004780417	0	32	-1.0	-50.03	286.56	-0.24	-50.27
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NN1CC	REAL250004780418	0	35	-1.0	-47.84	303.95	0.93	-46.91
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004780419	0	35	-1.0	-48.43	305.15	2.63	-45.80
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004780420	0	38	-1.0	-48.33	296.59	1.92	-46.41
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004780421	0	33	-1.0	-44.72	304.60	2.36	-42.36
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004780422	0	29	-1.0	-54.66	272.12	1.50	-53.16
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004780423	0	36	-1.0	-46.90	290.75	-0.47	-47.37
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1C	REAL250004780424	0	38	-1.0	-53.19	328.37	0.89	-52.30
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004780425	0	41	-1.0	-47.47	317.38	2.64	-44.83
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1	REAL250004780426	0	32	-1.0	-49.22	293.52	2.25	-46.97
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C(C)C)=N1	REAL250004780427	0	34	-1.0	-54.02	310.15	0.21	-53.81
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1	REAL250004780428	0	32	-1.0	-46.25	300.47	2.47	-43.78
CCCC(C)CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780429	0	37	-1.0	-46.23	301.68	1.77	-44.46
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2C)CC1	REAL250004780430	0	39	-1.0	-50.23	330.36	3.66	-46.57
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=C(C)ON=C1C	REAL250004780431	0	37	-1.0	-47.92	312.72	1.12	-46.80
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1C	REAL250004780432	0	34	-1.0	-65.02	307.29	0.72	-64.30
CCN(C)S(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004780433	0	37	-1.0	-48.63	308.95	2.28	-46.35
CCC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)N(C)CC)C=C1	REAL250004780434	0	41	-1.0	-48.91	343.56	3.93	-44.98
CCSC(C(=O)[N-]S(=O)(=O)N(C)CC)C(C)C	REAL250004780435	0	38	-1.0	-49.42	320.76	2.32	-47.10
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004780436	0	40	-1.0	-46.66	318.98	2.29	-44.37
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780437	0	46	-1.0	-46.34	366.18	4.12	-42.22
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004780438	0	32	-1.0	-56.14	287.22	2.10	-54.04
CCN(C)S(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004780439	0	36	-1.0	-53.91	309.81	0.04	-53.87
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004780440	0	38	-1.0	-48.89	322.30	3.17	-45.72
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004780441	0	33	-1.0	-45.77	276.91	-0.87	-46.64
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)N(C)N=C1	REAL250004780442	0	32	-1.0	-49.10	288.21	-0.29	-49.39
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(C)C=C1	REAL250004780443	0	41	-1.0	-49.92	337.76	3.58	-46.34
CCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)CCC(C)C	REAL250004780444	0	41	-1.0	-43.85	343.26	-0.47	-44.32
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004780445	0	39	-1.0	-48.96	308.49	2.53	-46.43
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004780446	0	33	-1.0	-51.95	298.16	2.40	-49.55
CCN(C)S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004780447	0	35	-1.0	-53.54	307.63	0.74	-52.80
CCOCCOC(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780448	0	39	-1.0	-52.13	334.01	0.24	-51.89
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004780449	0	30	-1.0	-57.95	280.75	0.62	-57.33
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004780450	0	38	-1.0	-48.98	322.08	3.16	-45.82
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(Cl)=C1	REAL250004780451	0	32	-1.0	-48.93	296.69	2.46	-46.47
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004780452	0	32	-1.0	-67.85	284.33	0.50	-67.35
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004780453	0	32	-1.0	-57.33	295.42	2.29	-55.04
CCC(CC(=O)[N-]S(=O)(=O)N(C)CC)C1=CC=CC=C1	REAL250004780454	0	41	-1.0	-47.25	338.95	3.85	-43.40
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004780455	0	36	-1.0	-49.12	306.05	3.03	-46.09
CCN(C)S(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004780456	0	33	-1.0	-49.41	295.36	-3.28	-52.69
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCN(C(C)=O)C1	REAL250004780457	0	39	-1.0	-54.96	320.38	0.28	-54.68
CCN(C)S(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004780458	0	35	-1.0	-54.35	312.43	1.57	-52.78
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004780459	0	38	-1.0	-47.29	320.51	3.25	-44.04
CCN(C)S(=O)(=O)[N-]C(=O)CCCN(C)C(=O)OC	REAL250004780460	0	39	-1.0	-53.34	336.78	0.10	-53.24
CCN(C)S(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004780461	0	36	-1.0	-47.32	316.86	-2.49	-49.81
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(SC)C=CS1	REAL250004780462	0	30	-1.0	-53.90	289.82	1.32	-52.58
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004780463	0	36	-1.0	-47.81	299.63	2.19	-45.62
CCN(C)S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004780464	0	40	-1.0	-46.78	321.96	2.22	-44.56
CCN(C)S(=O)(=O)[N-]C(=O)CCSCC(=O)OC	REAL250004780465	0	35	-1.0	-46.79	323.72	1.14	-45.65
CCC(CC(=O)[N-]S(=O)(=O)N(C)CC)C(C)C	REAL250004780466	0	40	-1.0	-47.06	307.01	1.90	-45.16
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004780467	0	32	-1.0	-49.22	300.53	0.83	-48.39
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004780468	0	34	-1.0	-52.40	305.30	-0.17	-52.57
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004780469	0	32	-1.0	-46.79	287.95	2.06	-44.73
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1C	REAL250004780470	0	36	-1.0	-53.73	320.96	-1.61	-55.34
CCN(C)S(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004780471	0	37	-1.0	-54.32	315.38	-0.20	-54.52
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004780472	0	32	-1.0	-54.60	289.38	1.59	-53.01
CCN(C)S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004780473	0	34	-1.0	-50.58	297.18	1.03	-49.55
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H](NC(=O)OC)C(C)C	REAL250004780474	0	39	-1.0	-44.41	324.78	-1.63	-46.04
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004780475	0	37	-1.0	-49.15	311.79	0.48	-48.67
CCN(C)S(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004780476	0	34	-1.0	-60.52	308.86	-2.70	-63.22
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004780477	0	32	-1.0	-51.30	283.90	-0.34	-51.64
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004780478	0	30	-1.0	-49.31	287.16	0.44	-48.87
CCN(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004780479	0	38	-1.0	-47.54	321.51	3.24	-44.30
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004780480	0	32	-1.0	-50.33	287.29	-0.08	-50.41
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004780481	0	31	-1.0	-43.92	283.27	-3.96	-47.88
CCCCOCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780482	0	35	-1.0	-48.78	301.30	0.91	-47.87
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1	REAL250004780483	0	31	-1.0	-45.35	295.45	0.60	-44.75
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004780484	0	31	-1.0	-44.31	282.37	2.66	-41.65
CCN(C)S(=O)(=O)[N-]C(=O)C1(C(=O)NC)CCC1	REAL250004780485	0	36	-1.0	-46.96	304.25	-1.07	-48.03
CCN(C)S(=O)(=O)[N-]C(=O)COC1CCCCC1C	REAL250004780486	0	42	-1.0	-51.12	337.92	2.74	-48.38
CCN(C)S(=O)(=O)[N-]C(=O)CCCC(=O)NC(C)C	REAL250004780487	0	41	-1.0	-57.39	346.95	-0.27	-57.66
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004780488	0	36	-1.0	-46.13	294.64	-0.14	-46.27
CCC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780489	0	41	-1.0	-51.48	340.39	3.85	-47.63
CCN(C)S(=O)(=O)[N-]C(=O)C(NC(=O)OC)C(C)C	REAL250004780490	0	39	-1.0	-43.62	327.55	-1.01	-44.63
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004780491	0	31	-1.0	-48.77	289.44	-0.21	-48.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C(C)=NN=C2C=C1	REAL250004780492	0	34	-1.0	-44.54	304.22	2.49	-42.05
CCN(C)S(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004780493	0	32	-1.0	-44.89	286.88	0.78	-44.11
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1F	REAL250004780494	0	35	-1.0	-48.57	305.70	2.51	-46.06
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004780495	0	34	-1.0	-56.94	298.06	1.72	-55.22
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780496	0	38	-1.0	-57.12	326.33	-1.08	-58.20
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1C	REAL250004780497	0	36	-1.0	-49.36	306.79	1.36	-48.00
CCN(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004780498	0	37	-1.0	-47.54	325.37	2.59	-44.95
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004780499	0	33	-1.0	-49.70	288.80	2.52	-47.18
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004780500	0	38	-1.0	-48.37	306.75	2.14	-46.23
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004780501	0	34	-1.0	-53.64	298.00	-2.01	-55.65
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1C	REAL250004780502	0	38	-1.0	-49.09	328.11	1.08	-48.01
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CSC(C)=N1	REAL250004780503	0	34	-1.0	-49.06	311.39	0.50	-48.56
CCN(C)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1C	REAL250004780504	0	39	-1.0	-48.99	331.21	3.83	-45.16
CCN(C)S(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004780505	0	37	-1.0	-50.32	311.40	-0.40	-50.72
CCCCC(CC)CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780506	0	43	-1.0	-47.53	341.21	3.16	-44.37
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004780507	0	39	-1.0	-47.98	325.09	3.70	-44.28
CCN(C)S(=O)(=O)[N-]C(=O)COC1CCCC(C)C1	REAL250004780508	0	42	-1.0	-51.09	338.97	2.70	-48.39
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1C	REAL250004780509	0	41	-1.0	-46.77	336.02	3.75	-43.02
CCN(C)S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004780510	0	33	-1.0	-45.61	285.20	1.24	-44.37
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004780511	0	35	-1.0	-57.91	305.12	0.37	-57.54
CCN(C)S(=O)(=O)[N-]C(=O)C(C)CC1CCCCC1	REAL250004780512	0	44	-1.0	-47.54	342.68	3.43	-44.11
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004780513	0	41	-1.0	-47.38	324.41	2.86	-44.52
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004780514	0	37	-1.0	-45.88	290.21	1.21	-44.67
CCN(C)S(=O)(=O)[N-]C(=O)COCC1=NC(C)=NO1	REAL250004780515	0	34	-1.0	-52.66	309.79	-2.03	-54.69
CCN(C)S(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004780516	0	41	-1.0	-48.79	325.98	2.93	-45.86
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780517	0	44	-1.0	-47.89	342.10	4.22	-43.67
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004780518	0	39	-1.0	-47.98	319.74	0.90	-47.08
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780519	0	42	-1.0	-50.16	344.85	2.89	-47.27
CCN(C)S(=O)(=O)[N-]C(=O)C(C)OC1CCCCC1	REAL250004780520	0	42	-1.0	-50.85	340.65	2.73	-48.12
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780521	0	36	-1.0	-43.96	308.37	0.68	-43.28
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780522	0	46	-1.0	-47.81	365.95	4.12	-43.69
CCN(C)S(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004780523	0	39	-1.0	-50.78	323.86	2.11	-48.67
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004780524	0	34	-1.0	-52.31	281.79	-0.58	-52.89
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(OC)C=C(C)S1	REAL250004780525	0	33	-1.0	-59.19	302.48	1.39	-57.80
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)NC)=C1	REAL250004780526	0	36	-1.0	-62.51	317.70	-0.36	-62.87
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)CC)N=NN1CC	REAL250004780527	0	37	-1.0	-54.06	320.48	-0.36	-54.42
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(F)=C1	REAL250004780528	0	35	-1.0	-45.52	307.07	2.57	-42.95
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004780529	0	31	-1.0	-53.60	276.29	-1.97	-55.57
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004780530	0	32	-1.0	-47.37	292.62	1.69	-45.68
CCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004780531	0	37	-1.0	-46.91	300.46	1.44	-45.47
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004780532	0	29	-1.0	-50.95	280.06	0.62	-50.33
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004780533	0	38	-1.0	-48.97	322.07	3.15	-45.82
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004780534	0	32	-1.0	-47.08	291.73	1.51	-45.57
CCOC1=CC(C(=O)[N-]S(=O)(=O)N(C)CC)=CC=N1	REAL250004780535	0	35	-1.0	-48.83	310.48	-1.00	-49.83
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)CC)N=CO1	REAL250004780536	0	31	-1.0	-52.99	277.99	-2.63	-55.62
CCCCSCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780537	0	38	-1.0	-44.34	332.93	2.68	-41.66
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=CC=C1	REAL250004780538	0	41	-1.0	-48.00	336.73	3.56	-44.44
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004780539	0	39	-1.0	-48.66	320.84	2.88	-45.78
CCN(C)S(=O)(=O)[N-]C(=O)CCCCSC	REAL250004780540	0	35	-1.0	-45.71	311.46	1.77	-43.94
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004780541	0	33	-1.0	-46.76	277.95	-0.97	-47.73
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004780542	0	36	-1.0	-60.82	312.88	3.12	-57.70
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780543	0	41	-1.0	-57.28	347.83	-0.31	-57.59
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CS1	REAL250004780544	0	31	-1.0	-58.44	296.60	0.78	-57.66
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C(C)=N1	REAL250004780545	0	35	-1.0	-66.81	309.34	2.33	-64.48
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004780546	0	38	-1.0	-49.06	300.13	1.95	-47.11
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004780547	0	32	-1.0	-57.84	288.24	1.05	-56.79
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004780548	0	41	-1.0	-48.88	307.25	2.41	-46.47
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004780549	0	32	-1.0	-50.12	284.58	1.16	-48.96
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004780550	0	32	-1.0	-48.25	289.18	2.11	-46.14
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004780551	0	39	-1.0	-48.61	323.10	0.81	-47.80
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)CC	REAL250004780552	0	37	-1.0	-45.31	291.14	1.35	-43.96
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)CC)S1	REAL250004780553	0	34	-1.0	-48.25	312.31	0.69	-47.56
CCCCCCC(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780554	0	43	-1.0	-47.12	348.40	3.38	-43.74
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004780555	0	31	-1.0	-48.59	293.02	0.82	-47.77
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004780556	0	39	-1.0	-47.42	317.06	0.56	-46.86
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004780557	0	35	-1.0	-51.44	306.50	1.96	-49.48
CCN(C)S(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004780558	0	41	-1.0	-46.70	331.84	3.16	-43.54
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004780559	0	36	-1.0	-58.53	315.52	1.01	-57.52
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004780560	0	31	-1.0	-48.04	272.57	0.28	-47.76
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Cl	REAL250004780561	0	29	-1.0	-50.41	279.65	1.92	-48.49
CCCCCC(C)CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780562	0	43	-1.0	-46.07	344.68	3.34	-42.73
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004780563	0	38	-1.0	-48.36	305.62	2.15	-46.21
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004780564	0	32	-1.0	-55.40	287.32	2.13	-53.27
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004780565	0	29	-1.0	-49.79	269.42	0.92	-48.87
CCN(C)S(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C(C)C	REAL250004780566	0	41	-1.0	-48.04	335.18	4.32	-43.72
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1F	REAL250004780567	0	32	-1.0	-47.59	295.60	2.07	-45.52
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004780568	0	27	-1.0	-44.03	274.07	0.85	-43.18
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004780569	0	32	-1.0	-52.33	283.59	0.78	-51.55
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(N)=O)N=N1	REAL250004780570	0	32	-1.0	-63.25	297.70	-5.41	-68.66
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=C1	REAL250004780571	0	35	-1.0	-51.12	318.41	2.17	-48.95
C=CCOCCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780572	0	36	-1.0	-48.21	313.66	0.36	-47.85
CCN(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004780573	0	42	-1.0	-49.99	333.91	3.61	-46.38
CCN(C)S(=O)(=O)[N-]C(=O)CCNC(=O)CC(C)C	REAL250004780574	0	41	-1.0	-52.82	343.05	-0.53	-53.35
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004780575	0	34	-1.0	-55.29	297.06	1.83	-53.46
CCN(C)S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004780576	0	28	-1.0	-41.64	263.36	0.14	-41.50
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004780577	0	41	-1.0	-47.33	315.31	2.63	-44.70
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004780578	0	35	-1.0	-51.90	305.50	0.30	-51.60
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780579	0	43	-1.0	-48.30	342.88	2.99	-45.31
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004780580	0	32	-1.0	-47.72	285.88	0.72	-47.00
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004780581	0	40	-1.0	-47.41	312.33	2.06	-45.35
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004780582	0	39	-1.0	-46.39	316.98	0.57	-45.82
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004780583	0	31	-1.0	-54.33	273.14	0.13	-54.20
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004780584	0	34	-1.0	-47.07	305.84	0.52	-46.55
CCN(C)S(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004780585	0	40	-1.0	-45.01	332.36	-0.70	-45.71
CCN(C)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004780586	0	38	-1.0	-48.84	305.85	2.54	-46.30
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C=C1F	REAL250004780587	0	32	-1.0	-49.36	292.49	2.14	-47.22
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)ON=C1C	REAL250004780588	0	31	-1.0	-49.26	295.67	0.39	-48.87
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004780589	0	36	-1.0	-46.29	300.42	-0.21	-46.50
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004780590	0	27	-1.0	-47.39	273.39	0.67	-46.72
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1C	REAL250004780591	0	38	-1.0	-47.37	322.40	1.37	-46.00
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C(C)C)=C1	REAL250004780592	0	38	-1.0	-58.27	324.65	0.75	-57.52
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004780593	0	30	-1.0	-49.88	282.95	-0.39	-50.27
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCN(C(C)=O)C1	REAL250004780594	0	39	-1.0	-51.68	323.34	-0.07	-51.75
CCN(C)S(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004780595	0	43	-1.0	-46.33	348.79	3.38	-42.95
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004780596	0	35	-1.0	-47.09	307.80	1.71	-45.38
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004780597	0	32	-1.0	-52.06	289.39	-2.01	-54.07
CCN(C)S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004780598	0	34	-1.0	-52.22	293.76	-1.22	-53.44
CCN(C)S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004780599	0	36	-1.0	-50.62	299.43	2.17	-48.45
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004780600	0	29	-1.0	-42.94	263.60	0.42	-42.52
CCN(C)S(=O)(=O)[N-]C(=O)C1(CCOC)CCCC1	REAL250004780601	0	42	-1.0	-48.00	325.22	1.42	-46.58
CCN(C)S(=O)(=O)[N-]C(=O)C(CC)(CC)CC	REAL250004780602	0	40	-1.0	-49.98	310.26	1.62	-48.36
CCN(C)S(=O)(=O)[N-]C(=O)C1(CCOC)CCC1	REAL250004780603	0	39	-1.0	-50.10	320.43	0.35	-49.75
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=C1	REAL250004780604	0	41	-1.0	-50.76	339.97	3.95	-46.81
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004780605	0	29	-1.0	-53.45	282.00	1.93	-51.52
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004780606	0	32	-1.0	-46.80	295.61	2.08	-44.72
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004780607	0	32	-1.0	-44.63	296.45	2.09	-42.54
CCN(C)S(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004780608	0	32	-1.0	-51.96	294.38	2.02	-49.94
CCN(C)S(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004780609	0	39	-1.0	-50.42	336.93	4.22	-46.20
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004780610	0	32	-1.0	-50.79	295.49	2.06	-48.73
CCN(C)S(=O)(=O)[N-]C(=O)CCOC(C)CC(C)C	REAL250004780611	0	44	-1.0	-45.21	359.00	1.91	-43.30
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004780612	0	36	-1.0	-51.04	297.76	0.89	-50.15
CCN(C)S(=O)(=O)[N-]C(=O)CCC(=O)N(CC)CC	REAL250004780613	0	41	-1.0	-48.12	342.89	1.18	-46.94
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(OC)=C1	REAL250004780614	0	33	-1.0	-46.72	296.96	0.72	-46.00
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=C1	REAL250004780615	0	32	-1.0	-48.36	299.50	2.55	-45.81
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004780616	0	33	-1.0	-50.76	278.35	-0.88	-51.64
CCN(C)S(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004780617	0	33	-1.0	-48.69	277.85	-1.10	-49.79
CCN(C)S(=O)(=O)[N-]C(=O)C1(CC(C)C)CCCC1	REAL250004780618	0	44	-1.0	-48.59	334.31	3.19	-45.40
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004780619	0	35	-1.0	-47.43	294.90	-0.53	-47.96
CCCCCC(C(=O)[N-]S(=O)(=O)N(C)CC)C(C)C	REAL250004780620	0	46	-1.0	-46.92	355.03	4.10	-42.82
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004780621	0	35	-1.0	-47.20	302.01	1.13	-46.07
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004780622	0	31	-1.0	-47.74	278.58	0.18	-47.56
CCOCCC1(C(=O)[N-]S(=O)(=O)N(C)CC)CCC1	REAL250004780623	0	42	-1.0	-50.58	342.28	1.32	-49.26
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004780624	0	41	-1.0	-48.52	319.78	2.40	-46.12
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780625	0	35	-1.0	-50.43	295.93	2.79	-47.64
CCN(C)S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004780626	0	33	-1.0	-47.39	282.74	-2.46	-49.85
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004780627	0	33	-1.0	-43.92	296.71	-1.64	-45.56
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004780628	0	31	-1.0	-47.98	272.61	0.23	-47.75
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)O1	REAL250004780629	0	32	-1.0	-46.51	300.74	0.09	-46.42
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=C(C)C=C1F	REAL250004780630	0	32	-1.0	-51.09	292.50	2.15	-48.94
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004780631	0	37	-1.0	-55.34	317.32	1.31	-54.03
CCC(CC)CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780632	0	37	-1.0	-47.37	294.34	1.50	-45.87
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004780633	0	28	-1.0	-44.46	262.66	-0.37	-44.83
CCCC1(C(=O)[N-]S(=O)(=O)N(C)CC)CCC1	REAL250004780634	0	38	-1.0	-50.94	308.25	2.05	-48.89
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004780635	0	31	-1.0	-49.29	277.69	0.20	-49.09
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(C)=C1	REAL250004780636	0	32	-1.0	-47.29	296.69	2.46	-44.83
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004780637	0	38	-1.0	-47.14	307.06	2.24	-44.90
CCN(C)S(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004780638	0	36	-1.0	-49.99	298.95	2.21	-47.78
CCN(C)S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004780639	0	30	-1.0	-43.43	268.51	0.56	-42.87
CCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004780640	0	36	-1.0	-46.15	318.09	-0.22	-46.37
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004780641	0	31	-1.0	-50.59	279.13	0.17	-50.42
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004780641	1	31	-1.0	-52.40	279.75	-0.21	-52.61
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004780642	0	36	-1.0	-45.31	303.45	1.93	-43.38
CCOC(CC(=O)[N-]S(=O)(=O)N(C)CC)C(C)C	REAL250004780643	0	41	-1.0	-49.52	332.31	1.72	-47.80
CCN(C)S(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004780644	0	35	-1.0	-54.44	309.69	0.19	-54.25
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004780645	0	32	-1.0	-53.02	286.70	0.74	-52.28
CCN(C)S(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004780646	0	34	-1.0	-44.65	295.53	0.29	-44.36
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780647	0	36	-1.0	-46.48	304.76	2.62	-43.86
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004780648	0	32	-1.0	-49.72	298.23	2.74	-46.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004780649	0	33	-1.0	-51.09	304.12	2.60	-48.49
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004780650	0	29	-1.0	-43.62	284.51	1.96	-41.66
CCC1CCC(C(=O)[N-]S(=O)(=O)N(C)CC)O1	REAL250004780651	0	36	-1.0	-52.12	301.97	1.13	-50.99
CCN(C)S(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004780652	0	38	-1.0	-47.93	299.39	2.68	-45.25
CCN(C)S(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004780653	0	41	-1.0	-50.17	319.96	2.71	-47.46
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004780654	0	32	-1.0	-56.88	286.12	2.07	-54.81
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780655	0	34	-1.0	-54.41	291.11	0.84	-53.57
CCN(C)S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004780656	0	36	-1.0	-46.73	301.89	3.01	-43.72
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1CC	REAL250004780657	0	36	-1.0	-47.55	318.05	1.00	-46.55
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004780658	0	31	-1.0	-54.76	278.55	0.10	-54.66
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004780659	0	32	-1.0	-49.88	286.41	0.92	-48.96
CCN(C)S(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004780660	0	29	-1.0	-46.41	287.17	0.74	-45.67
CCCC(C(=O)[N-]S(=O)(=O)N(C)CC)C(C)C	REAL250004780661	0	40	-1.0	-46.58	313.64	2.79	-43.79
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004780662	0	35	-1.0	-46.97	308.34	2.71	-44.26
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004780663	0	36	-1.0	-52.35	305.96	2.71	-49.64
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1C	REAL250004780664	0	32	-1.0	-47.85	294.03	2.54	-45.31
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780665	0	35	-1.0	-55.58	308.23	0.26	-55.32
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004780666	0	32	-1.0	-54.93	286.38	-0.66	-55.59
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=N1	REAL250004780667	0	35	-1.0	-45.87	310.32	-0.97	-46.84
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C(C)C)CC1	REAL250004780668	0	44	-1.0	-48.10	341.71	3.23	-44.87
CCN(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004780669	0	36	-1.0	-55.30	311.61	0.58	-54.72
CCCC(CCC)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780670	0	40	-1.0	-47.48	322.96	2.55	-44.93
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1Cl	REAL250004780671	0	32	-1.0	-52.64	292.51	2.45	-50.19
CCN(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004780672	0	41	-1.0	-46.59	311.42	2.47	-44.12
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004780673	0	35	-1.0	-59.64	309.67	2.70	-56.94
CCN(C)S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004780674	0	28	-1.0	-49.62	268.64	0.68	-48.94
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004780675	0	35	-1.0	-45.47	295.76	-0.62	-46.09
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004780676	0	39	-1.0	-46.79	311.16	0.32	-46.47
CCN(C)S(=O)(=O)[N-]C(=O)CN(C)CC1=CC=CC=C1	REAL250004780677	0	40	-1.0	-47.82	334.45	1.05	-46.77
C=CC(CC(=O)[N-]S(=O)(=O)N(C)CC)C1=CC=CC=C1	REAL250004780678	0	39	-1.0	-46.33	333.07	3.79	-42.54
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(F)C=CC(C)=C1F	REAL250004780679	0	32	-1.0	-59.96	295.61	1.87	-58.09
CCN(C)S(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004780680	0	31	-1.0	-47.67	287.46	1.03	-46.64
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)N(C)CC)CC1	REAL250004780681	0	35	-1.0	-47.64	308.55	1.60	-46.04
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004780682	0	32	-1.0	-48.84	284.29	0.79	-48.05
CCN(C)S(=O)(=O)[N-]C(=O)CN(CC)C1=CC=CC=C1	REAL250004780683	0	40	-1.0	-49.07	336.36	3.14	-45.93
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CC(C)=CN12	REAL250004780684	0	35	-1.0	-55.66	307.05	2.58	-53.08
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)F	REAL250004780685	0	32	-1.0	-56.14	295.62	-0.10	-56.24
CCN(C)S(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004780686	0	36	-1.0	-50.03	308.60	0.16	-49.87
CCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)CC)N=N1	REAL250004780687	0	34	-1.0	-51.81	303.69	-0.84	-52.65
CCN(C)S(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004780688	0	37	-1.0	-52.93	308.26	2.90	-50.03
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004780689	0	32	-1.0	-45.12	283.78	2.12	-43.00
CCC(SC)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780690	0	32	-1.0	-45.26	285.62	0.84	-44.42
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)S1	REAL250004780691	0	34	-1.0	-48.70	311.59	0.51	-48.19
CCN(C)S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004780692	0	36	-1.0	-50.60	300.92	1.13	-49.47
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004780693	0	33	-1.0	-50.88	277.99	0.37	-50.51
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004780694	0	30	-1.0	-46.22	282.42	-3.89	-50.11
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2N1	REAL250004780695	0	36	-1.0	-49.67	315.85	1.75	-47.92
CCC(=O)N1CCC(C(=O)[N-]S(=O)(=O)N(C)CC)C1	REAL250004780696	0	39	-1.0	-53.33	327.81	0.35	-52.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004780697	0	37	-1.0	-48.21	316.45	1.42	-46.79
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CC1	REAL250004780698	0	44	-1.0	-47.45	337.56	3.14	-44.31
CCC(C)OCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780699	0	35	-1.0	-49.75	299.35	0.87	-48.88
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1C	REAL250004780700	0	32	-1.0	-45.45	294.11	2.57	-42.88
CCN(C)S(=O)(=O)[N-]C(=O)CCC(C)C1=CC=CC=C1	REAL250004780701	0	41	-1.0	-48.07	340.91	3.91	-44.16
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004780702	0	32	-1.0	-61.79	292.65	-0.60	-62.39
CCOC(=O)NCCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780703	0	39	-1.0	-47.42	338.72	-1.57	-48.99
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1(C)C	REAL250004780704	0	44	-1.0	-48.38	330.20	2.85	-45.53
CCN(C)S(=O)(=O)[N-]C(=O)CC1CSCCS1	REAL250004780705	0	34	-1.0	-48.37	306.05	1.82	-46.55
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004780706	0	36	-1.0	-52.66	304.71	0.67	-51.99
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004780707	0	31	-1.0	-53.86	286.06	-0.30	-54.16
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)CC)SC=N1	REAL250004780708	0	31	-1.0	-47.88	286.01	-0.23	-48.11
CCCC1CC(C(=O)[N-]S(=O)(=O)N(C)CC)CCO1	REAL250004780709	0	42	-1.0	-47.55	334.33	1.38	-46.17
CCN(C)S(=O)(=O)[N-]C(=O)CCCC1=CSC=C1	REAL250004780710	0	35	-1.0	-47.30	316.62	2.48	-44.82
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004780711	0	34	-1.0	-61.73	304.01	1.84	-59.89
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004780712	0	34	-1.0	-50.07	301.88	1.77	-48.30
CCC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=C1	REAL250004780713	0	37	-1.0	-51.46	324.40	2.66	-48.80
CCN(C)S(=O)(=O)[N-]C(=O)CCCCCCC(C)=O	REAL250004780714	0	42	-1.0	-50.40	354.42	2.79	-47.61
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004780715	0	36	-1.0	-50.45	292.26	1.78	-48.67
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004780716	0	35	-1.0	-49.83	306.39	1.23	-48.60
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004780717	0	31	-1.0	-63.87	288.91	0.63	-63.24
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004780718	0	35	-1.0	-48.62	306.20	1.61	-47.01
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](OC)C1=CC=CC=C1	REAL250004780719	0	36	-1.0	-52.09	315.78	2.14	-49.95
CCN(C)S(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004780720	0	39	-1.0	-50.96	334.89	3.87	-47.09
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004780721	0	33	-1.0	-50.21	286.66	1.27	-48.94
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)NC(C)=O	REAL250004780722	0	41	-1.0	-58.28	335.05	0.76	-57.52
CCC(C)CCCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780723	0	43	-1.0	-46.32	345.52	3.25	-43.07
CCN(C)S(=O)(=O)[N-]C(=O)CN(C)C1CCSC1	REAL250004780724	0	38	-1.0	-45.70	318.24	-0.26	-45.96
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)ON=C1C	REAL250004780725	0	35	-1.0	-47.77	314.18	1.70	-46.07
CCN(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)C=C1C	REAL250004780726	0	41	-1.0	-49.37	339.24	3.65	-45.72
CCN(C)S(=O)(=O)[N-]C(=O)COCCCOC	REAL250004780727	0	36	-1.0	-50.53	313.48	-0.80	-51.33
CCCCCC(CC)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780728	0	43	-1.0	-47.93	344.32	3.33	-44.60
CCN(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(C)C=C1	REAL250004780729	0	41	-1.0	-47.54	342.92	3.91	-43.63
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004780730	0	28	-1.0	-51.49	274.07	-0.10	-51.59
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004780731	0	37	-1.0	-46.81	304.87	1.09	-45.72
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004780732	0	29	-1.0	-50.94	278.44	-0.79	-51.73
C=CCCOCCCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780733	0	42	-1.0	-46.08	356.56	1.93	-44.15
CCN(C)S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004780734	0	35	-1.0	-49.93	292.61	0.46	-49.47
CCN(C)S(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004780735	0	35	-1.0	-46.71	311.63	2.78	-43.93
CCN(C)S(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004780736	0	38	-1.0	-46.59	317.57	0.11	-46.48
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004780737	0	36	0.0	-61.02	311.64	3.41	-57.61
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N2C=NC=C2C=C1	REAL250004780737	1	35	-1.0	-46.00	302.25	3.12	-42.88
CCN(C)S(=O)(=O)[N-]C(=O)CSC1=NN=NN1C	REAL250004780738	0	31	-1.0	-44.27	296.96	-1.44	-45.71
CCN(C)S(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C21	REAL250004780739	0	38	-1.0	-49.84	321.78	1.44	-48.40
CCN(C)S(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004780740	0	37	-1.0	-49.06	314.55	2.21	-46.85
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(SC)=C1	REAL250004780741	0	32	-1.0	-48.56	299.92	0.73	-47.83
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=C1CC	REAL250004780742	0	41	-1.0	-52.99	338.16	3.91	-49.08
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC(C)=CC(C)=C1	REAL250004780743	0	41	-1.0	-47.54	347.96	4.09	-43.45
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1OC	REAL250004780744	0	35	-1.0	-55.33	307.97	-0.04	-55.37
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004780745	0	32	-1.0	-54.78	287.52	-1.13	-55.91
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004780746	0	37	-1.0	-47.65	311.45	1.09	-46.56
CCCC(CCC)CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780747	0	43	-1.0	-47.75	337.40	3.02	-44.73
CCN(C)S(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004780748	0	31	-1.0	-46.80	284.86	0.91	-45.89
CCCC(=CC(=O)[N-]S(=O)(=O)N(C)CC)CCC	REAL250004780749	0	41	-1.0	-48.56	336.50	3.33	-45.23
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004780750	0	33	-1.0	-53.68	297.31	-0.19	-53.87
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004780751	0	37	-1.0	-48.23	307.55	1.12	-47.11
CCN(C)S(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004780752	0	34	-1.0	-46.64	294.51	1.69	-44.95
CCN(C)S(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004780753	0	35	-1.0	-47.98	306.20	1.53	-46.45
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)NC1=O	REAL250004780754	0	35	-1.0	-65.56	301.76	-0.10	-65.66
CCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004780755	0	33	-1.0	-52.19	284.71	0.18	-52.01
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004780756	0	33	-1.0	-44.01	289.58	-0.01	-44.02
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004780757	0	31	-1.0	-49.15	278.45	-2.67	-51.82
CCN(C)S(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004780758	0	32	-1.0	-60.50	292.34	0.43	-60.07
CCN(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004780759	0	38	-1.0	-48.93	317.83	3.00	-45.93
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC#N	REAL250004780760	0	36	-1.0	-46.40	320.32	2.85	-43.55
C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780761	0	36	-1.0	-62.10	319.37	1.54	-60.56
CCN(C)S(=O)(=O)[N-]C(=O)C(CC#N)C1=CC=CC=C1	REAL250004780762	0	36	-1.0	-43.42	320.43	2.90	-40.52
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780763	0	35	-1.0	-51.67	305.38	0.38	-51.29
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)N=C1	REAL250004780764	0	38	-1.0	-51.02	323.71	1.10	-49.92
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004780765	0	25	-1.0	-40.66	255.56	0.14	-40.52
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC(C)=CC(C)=C1	REAL250004780766	0	39	-1.0	-50.33	336.47	3.80	-46.53
CCN(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004780767	0	36	-1.0	-57.65	314.61	-0.76	-58.41
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004780768	0	34	-1.0	-46.90	299.97	0.99	-45.91
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004780769	0	34	-1.0	-51.39	297.02	1.71	-49.68
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004780770	0	34	-1.0	-51.46	302.38	1.72	-49.74
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780771	0	37	-1.0	-53.51	317.68	2.07	-51.44
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1F	REAL250004780772	0	33	-1.0	-59.06	295.11	0.73	-58.33
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004780773	0	41	-1.0	-48.82	319.88	2.41	-46.41
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004780774	0	32	-1.0	-47.75	293.61	-0.27	-48.02
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CC(F)=C1	REAL250004780775	0	34	-1.0	-44.25	306.40	1.06	-43.19
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004780776	0	29	-1.0	-44.76	283.84	1.93	-42.83
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004780777	0	32	-1.0	-51.15	288.63	2.78	-48.37
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004780777	1	33	0.0	-64.67	292.06	3.28	-61.39
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004780778	0	33	-1.0	-43.82	293.79	-3.03	-46.85
CCN(C)S(=O)(=O)[N-]C(=O)CCCSC(C)(C)C	REAL250004780779	0	41	-1.0	-48.02	346.29	2.97	-45.05
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004780780	0	34	-1.0	-50.66	297.40	1.72	-48.94
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004780781	0	34	-1.0	-55.74	297.95	1.86	-53.88
CCN(C)S(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004780782	0	36	-1.0	-51.23	296.47	2.36	-48.87
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004780783	0	34	-1.0	-45.88	300.01	1.00	-44.88
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004780784	0	34	-1.0	-49.86	299.32	1.00	-48.86
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC(C)=CC=C2O1	REAL250004780785	0	34	-1.0	-52.78	307.20	0.43	-52.35
C=C(C)C(CC(=O)[N-]S(=O)(=O)N(C)CC)OCC	REAL250004780786	0	39	-1.0	-49.07	331.64	1.76	-47.31
CCN(C)S(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004780787	0	39	-1.0	-50.02	333.05	3.99	-46.03
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780788	0	40	-1.0	-47.60	310.57	1.97	-45.63
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1	REAL250004780789	0	38	-1.0	-49.23	325.72	0.97	-48.26
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(OC)CC1	REAL250004780790	0	42	-1.0	-48.09	333.96	1.39	-46.70
CCN(C)S(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004780791	0	36	-1.0	-47.87	298.13	-0.13	-48.00
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=C(C)N(C)N=C1	REAL250004780792	0	36	-1.0	-53.52	315.49	0.74	-52.78
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004780793	0	34	-1.0	-54.65	304.74	1.88	-52.77
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N(C)CC)O1	REAL250004780794	0	36	-1.0	-51.00	319.71	2.27	-48.73
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004780795	0	29	-1.0	-46.59	268.78	-0.01	-46.60
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004780796	0	36	-1.0	-50.34	311.13	1.08	-49.26
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004780797	0	31	-1.0	-55.60	282.68	0.13	-55.47
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004780797	1	31	-1.0	-42.22	281.78	0.35	-41.87
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004780798	0	30	-1.0	-44.69	276.26	-2.06	-46.75
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)S1	REAL250004780799	0	35	-1.0	-50.82	315.29	2.44	-48.38
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(CC)CC	REAL250004780800	0	37	-1.0	-49.12	294.32	1.14	-47.98
CCN(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CN=C1	REAL250004780801	0	36	-1.0	-47.75	320.37	0.83	-46.92
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004780802	0	36	-1.0	-56.45	308.64	-0.16	-56.61
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)N=C1C	REAL250004780803	0	36	-1.0	-52.27	307.11	-0.62	-52.89
CCN(C)S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004780804	0	34	-1.0	-48.61	287.52	-0.27	-48.88
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=C1	REAL250004780805	0	32	-1.0	-55.30	295.84	2.74	-52.56
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)CC)C=C1	REAL250004780806	0	38	-1.0	-47.80	326.63	3.41	-44.39
CCN(C)S(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004780807	0	32	-1.0	-47.26	286.70	0.68	-46.58
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2CC2)O1	REAL250004780808	0	35	-1.0	-49.57	309.92	-1.08	-50.65
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004780809	0	33	-1.0	-45.64	277.21	-1.26	-46.90
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2COCC2=C1	REAL250004780810	0	37	-1.0	-47.45	319.71	1.26	-46.19
CCN(C)S(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004780811	0	43	-1.0	-47.71	339.13	2.74	-44.97
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004780812	0	34	-1.0	-46.93	304.39	-0.04	-46.97
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCOC(C)(C)C1	REAL250004780813	0	42	-1.0	-46.20	329.39	1.00	-45.20
CCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CO1	REAL250004780814	0	33	-1.0	-46.88	302.32	-2.21	-49.09
CCN(C)S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004780815	0	35	-1.0	-46.98	290.12	-3.05	-50.03
CCC(C(=O)[N-]S(=O)(=O)N(C)CC)[NH+](CC)CC	REAL250004780816	0	43	0.0	-35.10	323.83	2.18	-32.92
CCC(C(=O)[N-]S(=O)(=O)N(C)CC)N(CC)CC	REAL250004780816	1	42	-1.0	-49.83	322.98	0.00	-49.83
CCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004780817	0	33	-1.0	-48.27	279.02	-0.96	-49.23
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004780818	0	30	-1.0	-53.32	282.16	-3.92	-57.24
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004780819	0	37	-1.0	-49.67	319.72	2.47	-47.20
CCC1CC(CC(=O)[N-]S(=O)(=O)N(C)CC)CCO1	REAL250004780820	0	42	-1.0	-45.89	336.60	1.44	-44.45
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004780821	0	32	-1.0	-57.77	288.33	0.52	-57.25
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004780822	0	41	-1.0	-45.91	301.63	2.87	-43.04
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004780823	0	29	-1.0	-46.04	283.11	-1.31	-47.35
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004780824	0	28	-1.0	-43.69	263.46	-0.44	-44.13
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=NO1	REAL250004780825	0	31	-1.0	-41.84	295.25	-0.71	-42.55
CCC1=CC(C(=O)[N-]S(=O)(=O)N(C)CC)=NN1C	REAL250004780826	0	35	-1.0	-58.21	306.58	0.25	-57.96
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004780827	0	32	-1.0	-52.28	292.44	-1.15	-53.43
CCN(C)S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004780828	0	35	-1.0	-47.10	290.41	-3.32	-50.42
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004780829	0	32	-1.0	-51.61	292.96	-0.14	-51.75
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004780830	0	36	-1.0	-51.48	291.86	-0.36	-51.84
C#CCCCCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780831	0	36	-1.0	-48.04	315.50	2.61	-45.43
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004780832	0	41	-1.0	-48.57	320.54	2.48	-46.09
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004780833	0	38	-1.0	-48.27	307.97	2.02	-46.25
CCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=N1	REAL250004780834	0	35	-1.0	-49.62	308.79	0.68	-48.94
CCN(C)S(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004780835	0	35	-1.0	-47.84	298.44	-0.41	-48.25
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004780836	0	35	-1.0	-49.72	303.35	1.92	-47.80
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004780837	0	35	-1.0	-48.59	300.68	2.49	-46.10
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004780838	0	35	-1.0	-48.99	300.57	2.48	-46.51
CCC1CC(C(=O)[N-]S(=O)(=O)N(C)CC)CCO1	REAL250004780839	0	39	-1.0	-47.74	318.91	0.70	-47.04
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(C)C)N=C1	REAL250004780840	0	38	-1.0	-49.54	324.14	1.49	-48.05
CCC(C)C(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780841	0	37	-1.0	-47.27	296.47	1.47	-45.80
CCN(C)S(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004780842	0	38	-1.0	-48.18	321.03	0.53	-47.65
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004780843	0	33	-1.0	-47.71	283.27	-1.01	-48.72
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)CC)CCC1	REAL250004780844	0	36	-1.0	-48.65	299.12	2.49	-46.16
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004780845	0	34	-1.0	-56.17	298.39	-1.92	-58.09
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004780846	0	36	-1.0	-48.50	305.98	3.01	-45.49
CCN(C)S(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004780847	0	36	-1.0	-50.57	296.85	-0.11	-50.68
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004780848	0	36	-1.0	-45.26	293.77	-0.16	-45.42
CCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004780849	0	39	-1.0	-56.14	319.44	1.17	-54.97
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=CS1	REAL250004780850	0	29	-1.0	-50.12	286.02	1.41	-48.71
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004780851	0	39	-1.0	-50.84	327.08	3.98	-46.86
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004780852	0	34	-1.0	-49.86	299.32	1.00	-48.86
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004780853	0	26	-1.0	-46.77	269.33	0.80	-45.97
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004780854	0	33	-1.0	-47.57	294.30	0.79	-46.78
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CN2C=C(C)N=C12	REAL250004780855	0	34	-1.0	-66.13	305.59	0.77	-65.36
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004780856	0	38	-1.0	-48.88	299.25	1.86	-47.02
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004780857	0	26	-1.0	-47.50	269.46	0.83	-46.67
CCN(C)S(=O)(=O)[N-]C(=O)CCCCC1=NNN=C1	REAL250004780858	0	37	-1.0	-48.32	321.93	-0.61	-48.93
CCN(C)S(=O)(=O)[N-]C(=O)CCCCC1=CNN=N1	REAL250004780858	1	37	-1.0	-52.61	322.02	-0.53	-53.14
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004780859	0	39	-1.0	-52.42	311.72	0.34	-52.08
CCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780860	0	46	-1.0	-49.07	358.82	3.47	-45.60
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CN(CC)N=C1	REAL250004780861	0	35	-1.0	-50.31	308.09	0.62	-49.69
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004780862	0	35	-1.0	-50.30	305.93	0.44	-49.86
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(C(N)=O)C1	REAL250004780863	0	39	-1.0	-49.70	315.11	-1.98	-51.68
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780864	0	38	-1.0	-48.71	319.47	3.11	-45.60
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(C)=O)C1(C)C	REAL250004780865	0	40	-1.0	-56.43	323.07	1.87	-54.56
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1OC	REAL250004780866	0	36	-1.0	-57.39	310.08	2.61	-54.78
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004780867	0	31	-1.0	-51.45	278.79	0.37	-51.08
CCN(C)S(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004780868	0	33	-1.0	-48.21	291.66	-1.24	-49.45
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CCOC	REAL250004780869	0	36	-1.0	-45.88	306.63	-0.61	-46.49
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780870	0	39	-1.0	-50.35	320.44	0.52	-49.83
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N(C)CC)CC1	REAL250004780871	0	41	-1.0	-48.10	324.88	2.77	-45.33
CCN(C)S(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004780872	0	38	-1.0	-48.85	302.50	2.03	-46.82
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CCOC)C=C1	REAL250004780873	0	36	-1.0	-56.37	320.10	-1.08	-57.45
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004780874	0	33	-1.0	-55.37	288.96	-2.64	-58.01
CCN(C)S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004780875	0	33	-1.0	-44.64	279.09	-0.90	-45.54
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004780876	0	32	-1.0	-46.38	279.60	0.30	-46.08
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004780877	0	31	-1.0	-40.68	290.69	1.19	-39.49
CCN(C)S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004780878	0	36	-1.0	-51.42	292.22	2.15	-49.27
CCN(C)S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004780879	0	31	-1.0	-46.14	279.94	-1.28	-47.42
CCN(C)S(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004780880	0	35	-1.0	-49.03	295.54	0.45	-48.58
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NN1C	REAL250004780881	0	35	-1.0	-50.93	305.21	1.75	-49.18
CCN(C)S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004780882	0	33	-1.0	-54.89	285.73	-1.06	-55.95
CCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CCCCC1	REAL250004780883	0	39	-1.0	-46.54	296.92	2.34	-44.20
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004780884	0	38	-1.0	-49.33	302.42	1.87	-47.46
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004780885	0	39	-1.0	-52.15	312.22	1.47	-50.68
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004780886	0	31	-1.0	-51.49	283.23	-0.78	-52.27
CCOC1CC(CC(=O)[N-]S(=O)(=O)N(C)CC)C1	REAL250004780887	0	39	-1.0	-50.91	326.87	0.99	-49.92
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780888	0	44	0.0	-39.17	341.10	2.66	-36.51
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780888	1	44	0.0	-38.98	340.50	2.68	-36.30
CCCN1CCCCC1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780888	1	43	-1.0	-50.67	337.79	0.49	-50.18
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004780889	0	33	-1.0	-43.85	284.14	-2.98	-46.83
C=CCC(C(=O)[N-]S(=O)(=O)N(C)CC)C1=CC=CC=C1	REAL250004780890	0	39	-1.0	-48.58	333.55	3.75	-44.83
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004780891	0	35	-1.0	-45.74	305.40	0.31	-45.43
CCN(C)S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004780892	0	32	-1.0	-46.94	273.71	0.89	-46.05
CCC1=NC(C(=O)[N-]S(=O)(=O)N(C)CC)=CO1	REAL250004780893	0	31	-1.0	-51.95	282.09	-2.71	-54.66
CCOC1=NC(C(=O)[N-]S(=O)(=O)N(C)CC)=CO1	REAL250004780894	0	32	-1.0	-50.34	293.40	-4.29	-54.63
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCCS1(=O)=O	REAL250004780895	0	35	-1.0	-62.57	305.43	-2.40	-64.97
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004780896	0	36	-1.0	-52.78	316.01	0.53	-52.25
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(Cl)=C1	REAL250004780897	0	31	-1.0	-44.25	295.01	0.63	-43.62
CCN(C)S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004780898	0	36	-1.0	-49.27	295.79	2.13	-47.14
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004780899	0	30	-1.0	-56.66	284.51	1.65	-55.01
CCN(C)S(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004780900	0	33	-1.0	-55.38	289.81	0.44	-54.94
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780901	0	46	0.0	-39.33	363.04	3.47	-35.86
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780901	1	46	0.0	-39.29	363.04	3.47	-35.82
CCCCCCN(C)CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780901	1	45	-1.0	-46.52	361.20	1.21	-45.31
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O	REAL250004780902	0	39	-1.0	-58.36	322.97	1.34	-57.02
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004780903	0	38	-1.0	-48.00	301.22	2.01	-45.99
CCN(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=N1	REAL250004780904	0	36	-1.0	-51.39	321.85	0.96	-50.43
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004780905	0	35	-1.0	-48.61	300.66	2.49	-46.12
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=N1	REAL250004780906	0	34	-1.0	-47.51	305.94	-2.99	-50.50
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004780907	0	29	-1.0	-46.37	286.11	1.54	-44.83
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004780908	0	34	-1.0	-56.11	300.21	0.72	-55.39
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004780909	0	38	-1.0	-55.00	319.94	1.95	-53.05
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004780910	0	32	-1.0	-49.68	273.78	0.96	-48.72
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004780911	0	33	-1.0	-48.05	295.70	2.26	-45.79
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004780912	0	35	-1.0	-46.21	297.02	1.64	-44.57
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004780913	0	33	-1.0	-49.69	301.23	2.24	-47.45
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004780914	0	33	-1.0	-59.46	299.34	-0.82	-60.28
CCOCC1(C(=O)[N-]S(=O)(=O)N(C)CC)CC1	REAL250004780915	0	36	-1.0	-52.30	304.60	1.08	-51.22
CCN(C)S(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004780916	0	36	-1.0	-49.51	290.03	1.22	-48.29
CCN(C)S(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004780917	0	30	-1.0	-49.00	283.48	0.86	-48.14
CCC1CCCCC1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780918	0	41	-1.0	-47.71	313.89	2.57	-45.14
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780919	0	40	-1.0	-49.36	315.82	1.91	-47.45
CCN(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004780920	0	38	-1.0	-52.97	308.68	2.26	-50.71
CCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004780921	0	42	0.0	-55.75	334.00	2.74	-53.01
CCN(C)S(=O)(=O)[N-]C(=O)C1CCN(C2CC2)CC1	REAL250004780921	1	41	-1.0	-48.11	331.56	0.53	-47.58
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004780922	0	29	-1.0	-47.91	266.78	0.64	-47.27
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004780923	0	29	-1.0	-44.05	291.01	1.69	-42.36
CCCCC(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780924	0	37	-1.0	-47.32	305.40	1.82	-45.50
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C1CC1	REAL250004780925	0	37	-1.0	-46.24	320.24	1.64	-44.60
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1C	REAL250004780926	0	32	-1.0	-48.12	291.15	2.46	-45.66
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004780927	0	36	-1.0	-48.56	289.41	-0.25	-48.81
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004780928	0	35	-1.0	-49.75	286.28	0.26	-49.49
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004780929	0	31	-1.0	-54.21	288.08	-0.37	-54.58
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004780930	0	30	-1.0	-42.52	282.71	0.58	-41.94
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004780931	0	35	-1.0	-44.60	300.11	1.81	-42.79
CCN(C)S(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004780932	0	42	-1.0	-46.86	338.56	1.33	-45.53
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004780933	0	39	-1.0	-52.83	326.99	3.93	-48.90
CCN(C)S(=O)(=O)[N-]C(=O)C(OC)C1=CN(C)N=C1	REAL250004780934	0	36	-1.0	-53.75	319.60	-0.12	-53.87
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004780935	0	35	-1.0	-46.98	286.76	-0.77	-47.75
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C(C)=O)=C1	REAL250004780936	0	37	-1.0	-47.87	317.80	2.43	-45.44
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004780937	0	32	-1.0	-46.71	285.49	0.71	-46.00
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004780938	0	32	-1.0	-44.65	280.60	1.04	-43.61
CCN(C)S(=O)(=O)[N-]C(=O)CC1=C(C)SC(C)=N1	REAL250004780939	0	34	-1.0	-51.50	309.99	0.37	-51.13
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=NC(C)=CS1	REAL250004780940	0	34	-1.0	-47.46	311.73	0.48	-46.98
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004780941	0	39	-1.0	-46.30	306.66	-0.63	-46.93
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004780941	1	40	0.0	-40.68	303.53	1.26	-39.42
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004780942	0	33	-1.0	-45.83	297.48	-0.03	-45.86
CCN(C)S(=O)(=O)[N-]C(=O)C(C1=CC=CN=C1)C(C)C	REAL250004780943	0	40	-1.0	-49.22	327.06	2.36	-46.86
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=CO1	REAL250004780944	0	32	-1.0	-50.71	283.59	0.85	-49.86
CCN(C)S(=O)(=O)[N-]C(=O)C1C(C)C1C1=CC=CC=C1	REAL250004780945	0	39	-1.0	-49.90	327.57	3.79	-46.11
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F	REAL250004780946	0	34	-1.0	-39.75	291.87	1.12	-38.63
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004780947	0	32	-1.0	-56.18	299.39	0.15	-56.03
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004780948	0	35	-1.0	-51.62	308.62	-1.40	-53.02
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004780949	0	36	-1.0	-48.51	294.57	-0.12	-48.63
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004780950	0	33	-1.0	-48.42	294.12	-0.87	-49.29
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004780951	0	33	-1.0	-56.68	285.73	1.35	-55.33
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)=NC2=C1	REAL250004780952	0	34	-1.0	-52.78	304.95	-0.96	-53.74
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2N=C(C)OC2=CC=C1	REAL250004780953	0	34	-1.0	-62.67	304.55	-0.74	-63.41
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCOCC1	REAL250004780954	0	42	-1.0	-49.35	322.76	0.68	-48.67
CCN(C)S(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004780955	0	36	-1.0	-47.57	293.56	-0.33	-47.90
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004780956	0	42	-1.0	-49.30	317.77	2.80	-46.50
CCN(C)S(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004780957	0	28	-1.0	-52.30	268.30	-0.47	-52.77
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004780958	0	35	-1.0	-51.49	303.58	1.48	-50.01
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)CC)=C1	REAL250004780959	0	34	-1.0	-49.12	299.17	0.97	-48.15
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004780960	0	28	-1.0	-43.31	273.20	0.01	-43.30
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004780961	0	37	-1.0	-54.26	312.37	1.74	-52.52
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004780962	0	32	-1.0	-52.36	292.07	-1.90	-54.26
CCN(C)S(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004780963	0	33	-1.0	-47.50	292.81	1.31	-46.19
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004780964	0	31	-1.0	-45.89	288.90	-0.07	-45.96
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004780965	0	35	-1.0	-47.38	308.50	2.09	-45.29
CCN(C)S(=O)(=O)[N-]C(=O)CN1C=CC(C)=CC1=O	REAL250004780966	0	35	-1.0	-57.36	309.37	1.24	-56.12
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CN21	REAL250004780967	0	36	-1.0	-43.45	308.33	1.78	-41.67
CCN(C)S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004780968	0	32	-1.0	-47.22	292.27	-0.66	-47.88
CCN(C)S(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004780969	0	41	-1.0	-45.63	330.27	2.93	-42.70
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004780970	0	37	-1.0	-44.80	310.47	1.29	-43.51
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC(OC)C1	REAL250004780971	0	42	-1.0	-50.82	333.97	1.39	-49.43
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004780972	0	33	-1.0	-47.82	295.42	2.59	-45.23
CCN(C)S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004780973	0	34	-1.0	-49.05	288.96	-0.62	-49.67
CCN(C)S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004780974	0	31	-1.0	-49.74	270.76	-1.53	-51.27
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC(C)C	REAL250004780975	0	41	-1.0	-51.53	335.46	4.00	-47.53
CCN(C)S(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004780976	0	33	-1.0	-50.64	283.89	0.62	-50.02
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004780977	0	31	-1.0	-48.08	278.04	0.19	-47.89
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004780978	0	31	-1.0	-43.74	273.78	0.37	-43.37
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004780979	0	37	-1.0	-52.60	320.81	-0.51	-53.11
CCN(C)S(=O)(=O)[N-]C(=O)COC1CCC(C)CC1	REAL250004780980	0	42	-1.0	-51.15	338.96	2.69	-48.46
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004780981	0	30	-1.0	-48.89	284.13	-0.83	-49.72
CCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004780982	0	36	-1.0	-48.37	293.28	-0.20	-48.57
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004780983	0	34	-1.0	-55.52	302.43	2.19	-53.33
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1OC	REAL250004780984	0	35	-1.0	-61.05	306.06	0.67	-60.38
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780985	0	38	-1.0	-49.04	314.13	1.14	-47.90
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004780986	0	36	-1.0	-50.63	318.29	-1.25	-51.88
CCN(C)S(=O)(=O)[N-]C(=O)CCC(=O)OC(C)(C)C	REAL250004780987	0	40	-1.0	-45.08	334.10	1.80	-43.28
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004780988	0	31	-1.0	-47.11	284.23	-3.90	-51.01
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004780989	0	33	-1.0	-47.35	278.57	-0.90	-48.25
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004780990	0	26	-1.0	-49.26	258.78	-0.14	-49.40
CCN(C)S(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004780991	0	30	-1.0	-47.56	278.63	0.82	-46.74
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1Cl	REAL250004780992	0	32	-1.0	-51.33	295.29	2.56	-48.77
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=N1	REAL250004780993	0	35	-1.0	-53.01	306.78	-0.39	-53.40
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004780994	0	41	0.0	-67.39	339.61	3.27	-64.12
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004780995	0	32	-1.0	-45.10	293.12	-1.12	-46.22
CCC(C)CCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780996	0	37	-1.0	-46.67	302.52	1.70	-44.97
CCOC1(C(=O)[N-]S(=O)(=O)N(C)CC)CCCC1	REAL250004780997	0	39	-1.0	-48.97	314.96	0.76	-48.21
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004780998	0	33	-1.0	-57.18	299.88	-3.09	-60.27
CC[C@H](C)[C@H](NC(C)=O)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004780999	0	41	-1.0	-57.65	330.45	1.15	-56.50
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004781000	0	33	-1.0	-54.54	289.09	1.17	-53.37
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004781001	0	34	-1.0	-53.38	295.64	-0.72	-54.10
CCC1OCCC1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781002	0	36	-1.0	-48.19	295.25	-0.24	-48.43
CCN(C)S(=O)(=O)[N-]C(=O)COCC1=NC=C(C)O1	REAL250004781003	0	35	-1.0	-54.95	315.63	-2.09	-57.04
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(COC)S1	REAL250004781004	0	32	-1.0	-49.11	303.02	-1.83	-50.94
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004781005	0	33	-1.0	-47.70	283.28	-1.00	-48.70
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=N1	REAL250004781006	0	37	-1.0	-52.42	322.48	-1.27	-53.69
CCN(C)S(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004781007	0	43	-1.0	-46.31	343.45	3.00	-43.31
CCN(C)S(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004781008	0	41	-1.0	-48.31	335.06	0.92	-47.39
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004781009	0	29	-1.0	-51.42	274.29	1.02	-50.40
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004781010	0	32	-1.0	-51.78	283.02	0.62	-51.16
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004781011	0	36	-1.0	-49.76	311.65	3.33	-46.43
CCN(C)S(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004781012	0	42	-1.0	-48.51	334.52	3.95	-44.56
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004781013	0	26	-1.0	-49.48	266.26	0.82	-48.66
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=C1	REAL250004781014	0	38	-1.0	-50.69	327.78	2.32	-48.37
CCN(C)S(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004781015	0	35	-1.0	-51.41	311.66	2.33	-49.08
CCN(C)S(=O)(=O)[N-]C(=O)COCC1=CC=NN1C	REAL250004781016	0	36	-1.0	-52.67	319.05	0.06	-52.61
CCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004781017	0	36	-1.0	-51.99	300.16	0.38	-51.61
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1C	REAL250004781018	0	31	-1.0	-43.28	289.48	0.66	-42.62
CCCC1=NC(C(=O)[N-]S(=O)(=O)N(C)CC)=CO1	REAL250004781019	0	34	-1.0	-51.35	303.59	-1.94	-53.29
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004781020	0	35	-1.0	-51.48	313.70	-1.17	-52.65
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004781021	0	33	0.0	-57.29	291.80	3.27	-54.02
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004781021	1	32	-1.0	-46.48	288.37	2.78	-43.70
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004781022	0	32	-1.0	-52.42	287.96	0.70	-51.72
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004781023	0	33	-1.0	-49.01	292.43	-0.09	-49.10
CCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CCOCC1	REAL250004781024	0	37	-1.0	-48.14	292.01	0.01	-48.13
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(COC)N=CS1	REAL250004781025	0	32	-1.0	-50.39	298.18	-1.91	-52.30
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004781026	0	37	-1.0	-53.03	316.39	3.74	-49.29
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004781027	0	35	-1.0	-53.32	302.48	1.27	-52.05
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004781028	0	35	-1.0	-45.43	303.94	1.22	-44.21
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1COC	REAL250004781029	0	36	-1.0	-54.43	317.56	-1.30	-55.73
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004781030	0	29	-1.0	-51.19	281.22	-0.62	-51.81
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2S1	REAL250004781031	0	31	-1.0	-47.59	294.32	0.93	-46.66
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1(C)CCOCC1	REAL250004781032	0	40	-1.0	-49.61	321.37	0.63	-48.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004781033	0	36	-1.0	-52.42	303.31	1.69	-50.73
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004781034	0	36	-1.0	-48.32	294.01	1.74	-46.58
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(C)C2	REAL250004781035	0	37	-1.0	-60.44	317.24	2.91	-57.53
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C(C)C	REAL250004781036	0	40	-1.0	-50.19	337.29	2.03	-48.16
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004781037	0	35	-1.0	-52.15	313.55	-0.04	-52.19
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2S1	REAL250004781038	0	31	-1.0	-51.75	294.33	0.82	-50.93
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004781039	0	34	-1.0	-50.83	302.26	1.85	-48.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C2=C1CCC2	REAL250004781040	0	39	-1.0	-54.82	324.11	3.85	-50.97
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004781041	0	29	-1.0	-49.91	270.67	1.01	-48.90
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C(C)=C1	REAL250004781042	0	38	-1.0	-59.20	326.75	1.06	-58.14
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004781043	0	34	-1.0	-48.31	302.00	-1.07	-49.38
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781044	0	34	-1.0	-41.05	294.21	1.86	-39.19
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004781045	0	36	-1.0	-47.54	295.24	2.28	-45.26
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1F	REAL250004781046	0	35	-1.0	-51.30	310.57	2.67	-48.63
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CC(C)=C1	REAL250004781047	0	37	-1.0	-46.84	321.43	1.63	-45.21
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004781048	0	33	-1.0	-44.96	294.77	0.78	-44.18
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)C)O1	REAL250004781049	0	37	-1.0	-49.02	320.76	-1.31	-50.33
CCN(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)CC(C)C	REAL250004781050	0	46	-1.0	-46.72	352.77	4.10	-42.62
CCN(C)S(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004781051	0	37	-1.0	-54.95	321.04	2.04	-52.91
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004781052	0	38	-1.0	-49.31	302.79	1.87	-47.44
CCN(C)S(=O)(=O)[N-]C(=O)C1CC12CCSCC2	REAL250004781053	0	37	-1.0	-48.59	313.37	2.41	-46.18
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=CS1	REAL250004781054	0	34	-1.0	-48.55	305.82	0.39	-48.16
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2N=C1C	REAL250004781055	0	34	-1.0	-44.91	298.92	1.53	-43.38
CCN(C)S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004781056	0	26	-1.0	-45.68	259.94	-0.18	-45.86
CCN(C)S(=O)(=O)[N-]C(=O)CN1C=C(C(C)=O)N=N1	REAL250004781057	0	33	-1.0	-50.33	304.67	-1.52	-51.85
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004781058	0	38	-1.0	-49.10	317.69	2.51	-46.59
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004781059	0	36	-1.0	-50.98	307.45	-1.55	-52.53
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004781060	0	41	-1.0	-48.58	316.92	2.39	-46.19
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781061	0	34	-1.0	-49.36	291.12	-0.42	-49.78
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCOCC1OC	REAL250004781062	0	40	-1.0	-47.32	326.20	-1.09	-48.41
CCN(C)S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004781063	0	37	-1.0	-46.64	305.79	1.82	-44.82
CCCC1CCCC1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781064	0	41	-1.0	-49.86	329.21	2.96	-46.90
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004781065	0	29	-1.0	-47.70	279.51	-0.58	-48.28
CCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004781066	0	36	-1.0	-48.01	307.10	1.03	-46.98
CCN(C)S(=O)(=O)[N-]C(=O)CCCC(=O)C(C)(C)C	REAL250004781067	0	42	-1.0	-54.53	347.30	2.28	-52.25
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004781068	0	27	-1.0	-46.98	273.06	0.76	-46.22
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004781069	0	39	-1.0	-53.27	318.27	3.86	-49.41
CCC1CCCC1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781070	0	38	-1.0	-49.32	308.62	2.17	-47.15
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004781071	0	34	-1.0	-50.89	293.45	-0.35	-51.24
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004781072	0	33	-1.0	-60.44	289.06	-0.13	-60.57
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004781073	0	38	-1.0	-49.30	300.56	2.21	-47.09
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004781074	0	31	-1.0	-47.68	286.75	-0.01	-47.69
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004781075	0	33	-1.0	-54.26	289.40	-0.17	-54.43
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004781076	0	34	-1.0	-53.79	287.19	0.79	-53.00
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)C(C)(C)C	REAL250004781077	0	41	-1.0	-45.15	327.95	-0.03	-45.18
CCN(C)S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004781078	0	30	-1.0	-47.85	278.84	1.12	-46.73
CCN(C)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004781079	0	32	-1.0	-45.29	285.12	1.33	-43.96
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004781080	0	35	-1.0	-51.96	307.96	0.46	-51.50
CCN(C)S(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004781081	0	35	-1.0	-50.68	305.06	0.20	-50.48
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004781082	0	32	-1.0	-47.07	293.98	0.52	-46.55
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004781083	0	39	-1.0	-47.52	311.82	0.36	-47.16
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004781084	0	31	-1.0	-50.09	281.83	-1.78	-51.87
CCN(C)S(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004781085	0	34	-1.0	-54.07	299.39	-4.04	-58.11
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C1CC1	REAL250004781086	0	35	-1.0	-48.04	313.99	1.71	-46.33
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004781087	0	32	-1.0	-57.36	293.31	-1.22	-58.58
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004781088	0	37	-1.0	-60.63	319.98	1.48	-59.15
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004781089	0	31	-1.0	-52.19	271.83	0.42	-51.77
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004781090	0	31	-1.0	-42.69	275.02	-1.09	-43.78
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1C	REAL250004781091	0	40	-1.0	-48.05	332.75	2.06	-45.99
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)N=C1C	REAL250004781092	0	38	-1.0	-48.06	322.39	2.27	-45.79
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004781093	0	35	-1.0	-59.64	309.67	2.70	-56.94
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1C	REAL250004781094	0	34	-1.0	-50.63	300.43	-1.19	-51.82
CCN(C)S(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004781095	0	34	-1.0	-51.62	303.93	0.76	-50.86
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=C1	REAL250004781096	0	31	-1.0	-56.85	295.09	0.80	-56.05
CCN(C)S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004781097	0	33	-1.0	-48.38	285.09	1.64	-46.74
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004781098	0	39	-1.0	-49.04	302.06	2.37	-46.67
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2N=C1	REAL250004781099	0	35	-1.0	-58.35	309.53	1.70	-56.65
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C=C1	REAL250004781100	0	39	-1.0	-56.05	326.63	2.78	-53.27
CCN(C)S(=O)(=O)[N-]C(=O)C(F)=CC1CCCCC1	REAL250004781101	0	39	-1.0	-46.08	325.70	2.93	-43.15
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004781102	0	29	-1.0	-50.28	274.08	0.95	-49.33
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004781103	0	35	-1.0	-51.71	310.38	0.26	-51.45
CCCC(OC)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781104	0	35	-1.0	-48.33	299.50	0.67	-47.66
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004781105	0	28	-1.0	-54.43	269.65	-0.03	-54.46
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004781106	0	32	-1.0	-54.29	288.39	-1.83	-56.12
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004781107	0	26	-1.0	-53.83	257.65	0.36	-53.47
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004781108	0	38	-1.0	-47.82	311.03	-0.07	-47.89
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004781109	0	34	-1.0	-57.80	297.40	-1.48	-59.28
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004781110	0	36	-1.0	-51.57	296.54	1.42	-50.15
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004781111	0	39	-1.0	-50.45	316.95	1.57	-48.88
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004781112	0	31	-1.0	-52.66	278.59	-2.66	-55.32
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004781113	0	29	-1.0	-47.64	280.20	1.94	-45.70
CCN(C)S(=O)(=O)[N-]C(=O)CCN1N=CN(C)C1=O	REAL250004781114	0	35	-1.0	-57.05	313.37	0.93	-56.12
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004781115	0	33	-1.0	-51.77	295.11	-0.03	-51.80
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004781116	0	31	-1.0	-48.79	285.56	-0.10	-48.89
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004781117	0	31	-1.0	-45.92	289.89	0.00	-45.92
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004781118	0	34	-1.0	-52.08	300.98	-1.08	-53.16
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004781119	0	38	-1.0	-45.08	300.62	2.12	-42.96
CCN(C)S(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004781120	0	36	-1.0	-55.49	304.21	0.28	-55.21
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N(C)CC)O1	REAL250004781121	0	34	-1.0	-48.88	299.94	-1.91	-50.79
CCN(C)S(=O)(=O)[N-]C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004781122	0	30	-1.0	-50.15	288.80	0.13	-50.02
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004781123	0	32	-1.0	-50.35	288.03	-1.77	-52.12
CCN(C)S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004781124	0	35	-1.0	-47.24	290.64	1.47	-45.77
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004781125	0	29	-1.0	-51.48	278.17	-0.23	-51.71
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C)S1	REAL250004781126	0	35	-1.0	-46.50	317.25	2.66	-43.84
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004781127	0	36	-1.0	-52.56	301.36	-1.40	-53.96
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004781128	0	33	-1.0	-45.30	285.70	1.25	-44.05
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004781129	0	31	-1.0	-55.37	280.03	-3.04	-58.41
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781130	0	34	-1.0	-51.11	308.91	3.04	-48.07
CCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CCOCC1	REAL250004781131	0	40	-1.0	-48.80	321.41	-0.92	-49.72
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004781132	0	37	-1.0	-53.51	317.50	1.33	-52.18
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004781133	0	37	-1.0	-59.95	319.73	3.61	-56.34
CCOC(=O)C(C)(C)CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781134	0	40	-1.0	-43.47	332.46	1.81	-41.66
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)SC=N1	REAL250004781135	0	34	-1.0	-54.51	304.79	0.32	-54.19
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004781136	0	32	-1.0	-61.07	294.17	-0.48	-61.55
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004781137	0	38	-1.0	-47.54	321.50	3.24	-44.30
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004781138	0	31	-1.0	-45.94	289.19	0.08	-45.86
CCN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004781139	0	32	-1.0	-47.26	289.49	0.89	-46.37
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004781140	0	32	-1.0	-48.08	293.89	0.06	-48.02
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N1	REAL250004781141	0	33	-1.0	-45.86	304.82	-0.50	-46.36
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004781142	0	34	-1.0	-62.27	304.46	1.98	-60.29
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004781143	0	36	-1.0	-53.32	315.42	1.22	-52.10
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N(C)CC)O1	REAL250004781144	0	37	-1.0	-48.30	321.43	-1.14	-49.44
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004781145	0	34	-1.0	-48.38	300.19	0.79	-47.59
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004781146	0	38	-1.0	-50.05	312.06	-0.26	-50.31
CCN(C)S(=O)(=O)[N-]C(=O)CC1=NC=CC=C1OC	REAL250004781147	0	35	-1.0	-55.18	307.09	-0.52	-55.70
CCCC(C(=O)[N-]S(=O)(=O)N(C)CC)C1=CC=CC=N1	REAL250004781148	0	40	-1.0	-48.18	334.21	2.26	-45.92
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)CC2	REAL250004781149	0	39	-1.0	-46.00	312.38	2.35	-43.65
CCN(C)S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004781150	0	30	-1.0	-47.08	263.77	-1.72	-48.80
CCN(C)S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004781151	0	32	-1.0	-48.21	281.52	1.23	-46.98
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=CN1C	REAL250004781152	0	36	-1.0	-57.44	307.22	2.07	-55.37
CCN(C)S(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004781153	0	29	-1.0	-49.15	281.03	-0.08	-49.23
CCN(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004781154	0	35	-1.0	-44.46	295.41	1.77	-42.69
CCN(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004781155	0	38	-1.0	-46.81	301.34	2.06	-44.75
CCN(C)S(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004781156	0	35	-1.0	-50.60	313.09	0.61	-49.99
CCN(C)S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004781157	0	35	-1.0	-51.76	309.08	1.83	-49.93
CCN(C)S(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004781158	0	32	-1.0	-46.59	288.99	1.28	-45.31
CCOC1CC(C(=O)[N-]S(=O)(=O)N(C)CC)C1	REAL250004781159	0	36	-1.0	-50.47	305.75	0.21	-50.26
CCN(C)S(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004781160	0	35	-1.0	-51.47	313.05	0.59	-50.88
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004781161	0	36	-1.0	-50.90	316.62	1.10	-49.80
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004781162	0	35	-1.0	-48.76	306.54	1.54	-47.22
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004781163	0	36	-1.0	-47.02	300.59	-1.74	-48.76
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004781164	0	34	-1.0	-45.18	298.42	1.69	-43.49
CCN(C)S(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004781165	0	39	-1.0	-49.51	323.67	2.06	-47.45
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004781166	0	37	-1.0	-47.85	301.73	0.15	-47.70
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004781167	0	39	-1.0	-48.52	308.21	2.88	-45.64
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C1CC1	REAL250004781168	0	38	-1.0	-50.21	324.92	2.53	-47.68
CCN(C)S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004781169	0	39	-1.0	-50.64	313.07	2.53	-48.11
CCN(C)S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004781170	0	36	-1.0	-50.68	297.85	2.18	-48.50
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004781171	0	30	-1.0	-53.19	273.79	-1.03	-54.22
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004781172	0	34	-1.0	-52.67	281.81	-0.60	-53.27
CCN(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CN(C)N=C1	REAL250004781173	0	38	-1.0	-49.39	324.89	0.98	-48.41
CCN(C)S(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004781174	0	40	-1.0	-46.25	327.29	2.60	-43.65
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004781175	0	36	-1.0	-47.94	291.38	-0.10	-48.04
CCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004781176	0	39	-1.0	-51.51	317.79	0.94	-50.57
CCN(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004781177	0	35	-1.0	-50.80	292.58	0.91	-49.89
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004781178	0	32	-1.0	-46.67	297.45	0.38	-46.29
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781179	0	34	-1.0	-45.51	290.58	1.81	-43.70
CCN(C)S(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004781180	0	38	-1.0	-50.33	309.42	1.11	-49.22
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004781181	0	41	-1.0	-49.46	323.75	2.49	-46.97
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004781182	0	34	-1.0	-50.28	302.59	1.74	-48.54
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC(Cl)=N1	REAL250004781183	0	28	-1.0	-49.48	281.19	-0.50	-49.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004781184	0	32	-1.0	-58.59	283.55	-0.31	-58.90
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CN(C)N=C1	REAL250004781185	0	38	-1.0	-48.37	324.08	1.08	-47.29
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004781186	0	36	-1.0	-50.06	311.56	3.31	-46.75
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC(C)=C2O1	REAL250004781187	0	37	-1.0	-52.77	319.57	2.86	-49.91
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004781188	0	28	-1.0	-44.34	273.00	0.07	-44.27
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781189	0	43	-1.0	-47.10	335.79	3.47	-43.63
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781190	0	40	-1.0	-47.61	315.06	2.12	-45.49
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(C)=O)S1	REAL250004781191	0	30	-1.0	-45.29	292.23	-0.88	-46.17
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004781192	0	37	-1.0	-48.14	301.39	0.92	-47.22
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004781193	0	36	-1.0	-58.66	307.03	0.66	-58.00
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004781194	0	32	-1.0	-46.43	278.67	0.21	-46.22
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004781195	0	38	-1.0	-45.76	308.52	0.08	-45.68
CCCCCCOC(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781196	0	44	-1.0	-49.56	364.52	3.16	-46.40
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004781197	0	35	-1.0	-51.32	290.57	1.53	-49.79
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)CC)=N1	REAL250004781198	0	34	-1.0	-55.18	299.47	0.89	-54.29
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004781199	0	34	-1.0	-55.83	295.85	0.63	-55.20
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004781200	0	33	-1.0	-53.34	298.34	-0.14	-53.48
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004781201	0	39	-1.0	-50.57	325.80	3.80	-46.77
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=C(C)N=CS1	REAL250004781202	0	34	-1.0	-46.01	308.66	0.49	-45.52
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004781203	0	37	-1.0	-52.68	316.17	2.98	-49.70
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004781204	0	32	-1.0	-45.74	284.80	1.22	-44.52
CCN(C)S(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=N1	REAL250004781205	0	35	-1.0	-53.24	310.00	0.21	-53.03
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)CC)CCCC1	REAL250004781206	0	39	-1.0	-47.95	313.58	3.24	-44.71
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004781207	0	33	-1.0	-52.43	298.19	-1.64	-54.07
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)OC)C1	REAL250004781208	0	38	-1.0	-53.91	321.85	1.47	-52.44
CCCN1CC(C(=O)[N-]S(=O)(=O)N(C)CC)CC1=O	REAL250004781209	0	39	-1.0	-44.72	329.61	0.61	-44.11
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004781210	0	28	-1.0	-43.08	263.11	0.10	-42.98
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004781211	0	34	-1.0	-48.82	282.16	1.73	-47.09
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(Cl)C=C1C	REAL250004781212	0	31	-1.0	-43.17	289.45	0.69	-42.48
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004781213	0	39	-1.0	-48.70	332.96	4.06	-44.64
CCCC1=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=CN1	REAL250004781214	0	36	-1.0	-56.30	308.84	1.23	-55.07
CCN(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004781215	0	38	-1.0	-49.08	309.55	1.55	-47.53
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=N1	REAL250004781216	0	35	-1.0	-50.40	315.87	-2.54	-52.94
CCN(C)S(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004781217	0	31	-1.0	-50.77	286.02	1.31	-49.46
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C(=O)OC(C)(C)C	REAL250004781218	0	40	-1.0	-52.53	330.99	2.59	-49.94
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004781219	0	36	-1.0	-47.94	293.03	2.17	-45.77
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL250004781220	0	40	-1.0	-53.29	333.60	1.74	-51.55
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004781221	0	32	-1.0	-48.32	282.45	2.07	-46.25
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004781222	0	32	-1.0	-58.98	286.99	1.01	-57.97
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004781223	0	29	-1.0	-47.40	264.85	0.63	-46.77
CCN(C)S(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004781224	0	37	-1.0	-50.20	320.85	2.13	-48.07
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1Cl	REAL250004781225	0	32	-1.0	-57.64	299.29	0.01	-57.63
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004781226	0	36	-1.0	-44.21	302.18	-0.49	-44.70
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N(CC)C1	REAL250004781227	0	39	-1.0	-44.08	323.65	0.49	-43.59
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004781228	0	35	-1.0	-46.51	300.68	0.42	-46.09
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC2=C(C)C=CC=C12	REAL250004781229	0	35	-1.0	-54.82	310.80	2.26	-52.56
CCN(C)S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004781230	0	30	-1.0	-48.81	269.12	1.04	-47.77
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004781231	0	38	-1.0	-47.15	295.58	1.94	-45.21
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)CC)N=N1	REAL250004781232	0	35	-1.0	-51.39	316.51	-0.29	-51.68
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004781233	0	33	-1.0	-52.52	298.34	-0.13	-52.65
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004781234	0	35	-1.0	-48.00	292.26	1.61	-46.39
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004781235	0	29	-1.0	-46.90	274.30	0.95	-45.95
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)CC)CCOCC1	REAL250004781236	0	40	-1.0	-45.77	317.76	1.29	-44.48
CCN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1COC	REAL250004781237	0	32	-1.0	-47.88	291.49	-1.63	-49.51
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004781238	0	39	-1.0	-48.41	315.37	2.59	-45.82
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004781239	0	36	-1.0	-48.69	299.23	2.10	-46.59
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004781240	0	32	-1.0	-55.02	286.94	-1.19	-56.21
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004781241	0	32	-1.0	-58.62	286.44	-0.13	-58.75
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004781242	0	36	-1.0	-49.10	302.64	2.24	-46.86
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004781243	0	37	-1.0	-58.82	312.23	2.51	-56.31
CCN(C)S(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004781244	0	36	-1.0	-47.87	307.34	0.07	-47.80
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004781245	0	37	-1.0	-45.28	313.71	1.61	-43.67
CCN(C)S(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004781246	0	32	-1.0	-41.65	294.26	1.51	-40.14
CCN(C)S(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004781247	0	35	-1.0	-54.37	311.49	1.77	-52.60
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC(C)C	REAL250004781248	0	38	-1.0	-46.32	310.80	1.82	-44.50
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC(C)=N1	REAL250004781249	0	36	-1.0	-48.06	316.15	0.76	-47.30
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004781250	0	42	-1.0	-47.91	331.31	3.48	-44.43
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004781251	0	34	-1.0	-57.16	297.95	-1.74	-58.90
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)CCC=C(C)C	REAL250004781252	0	44	-1.0	-46.14	353.98	3.79	-42.35
CCN(C)S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004781253	0	32	-1.0	-56.45	285.77	-0.27	-56.72
CCN(C)S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004781254	0	32	-1.0	-44.36	274.16	0.86	-43.50
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004781255	0	34	-1.0	-55.85	297.78	1.81	-54.04
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)CC)N=N1	REAL250004781256	0	32	-1.0	-52.00	294.99	-1.05	-53.05
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004781257	0	35	-1.0	-51.89	306.11	-0.48	-52.37
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004781258	0	41	-1.0	-49.38	334.15	2.88	-46.50
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC2=CC=CC=C21	REAL250004781259	0	39	-1.0	-50.56	323.27	3.75	-46.81
CCN(C)S(=O)(=O)[N-]C(=O)C12CC(C(=O)OC)(C1)C2	REAL250004781260	0	36	-1.0	-47.49	317.30	1.51	-45.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1C	REAL250004781261	0	38	-1.0	-51.47	324.07	1.04	-50.43
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004781262	0	31	-1.0	-46.50	289.48	0.49	-46.01
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004781263	0	41	-1.0	-53.24	337.42	3.68	-49.56
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004781264	0	36	-1.0	-52.87	310.46	3.46	-49.41
CCN(C)S(=O)(=O)[N-]C(=O)CN1N=C(C)N(C)C1=O	REAL250004781265	0	35	-1.0	-60.76	313.37	0.29	-60.47
CCN(C)S(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004781266	0	37	-1.0	-52.82	318.12	1.96	-50.86
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004781267	0	30	-1.0	-48.55	276.77	-0.26	-48.81
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004781268	0	44	-1.0	-46.60	337.83	3.34	-43.26
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N(C)C)C=N1	REAL250004781269	0	35	-1.0	-53.89	306.09	-0.82	-54.71
CCN(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004781270	0	35	-1.0	-48.22	303.52	1.40	-46.82
CCN(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004781271	0	35	-1.0	-52.10	305.14	2.45	-49.65
CCN(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004781272	0	35	-1.0	-49.51	303.47	1.39	-48.12
CCN(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004781273	0	33	-1.0	-50.69	290.82	1.57	-49.12
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004781274	0	38	-1.0	-48.33	306.64	2.12	-46.21
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004781275	0	34	-1.0	-50.23	302.24	1.85	-48.38
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004781276	0	36	-1.0	-56.58	307.43	1.04	-55.54
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004781277	0	42	-1.0	-48.63	332.47	3.29	-45.34
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004781278	0	39	-1.0	-48.30	323.89	3.62	-44.68
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004781279	0	36	-1.0	-49.67	304.42	2.51	-47.16
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004781280	0	37	-1.0	-48.83	297.15	2.28	-46.55
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004781281	0	35	-1.0	-42.86	301.30	1.92	-40.94
CCN(C)S(=O)(=O)[N-]C(=O)CC1=NN(CC)C=C1	REAL250004781282	0	35	-1.0	-56.68	307.30	0.60	-56.08
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1SC	REAL250004781283	0	32	-1.0	-57.63	291.97	0.44	-57.19
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(SC)=N1	REAL250004781284	0	32	-1.0	-51.74	300.69	0.64	-51.10
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O	REAL250004781285	0	38	-1.0	-56.04	319.85	-1.27	-57.31
CCN(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004781286	0	39	-1.0	-49.51	316.44	3.00	-46.51
CCN(C)S(=O)(=O)[N-]C(=O)CC(OC)C(F)(F)F	REAL250004781287	0	32	-1.0	-42.96	291.73	-0.10	-43.06
CCN(C)S(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004781288	0	36	-1.0	-47.36	316.69	2.13	-45.23
CCCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781289	0	37	-1.0	-48.57	299.88	1.43	-47.14
CCN(C)S(=O)(=O)[N-]C(=O)CN1C=NC(C(N)=O)=N1	REAL250004781290	0	32	-1.0	-59.23	296.58	-3.19	-62.42
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004781291	0	36	-1.0	-52.34	316.77	-0.99	-53.33
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(OC)=C1	REAL250004781292	0	34	-1.0	-45.64	310.89	1.06	-44.58
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2C=N1	REAL250004781293	0	35	-1.0	-67.23	309.24	3.13	-64.10
CCN(C)S(=O)(=O)[N-]C(=O)CC1(C#N)CCCCC1	REAL250004781294	0	39	-1.0	-53.00	316.34	1.92	-51.08
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC(F)(F)F	REAL250004781295	0	34	-1.0	-42.14	291.90	1.05	-41.09
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004781296	0	36	-1.0	-48.73	308.51	1.63	-47.10
CCN(C)S(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004781297	0	37	-1.0	-45.86	305.29	0.47	-45.39
CCN(C)S(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004781298	0	38	-1.0	-49.11	307.32	1.94	-47.17
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004781299	0	32	-1.0	-55.74	294.39	-0.96	-56.70
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781300	0	39	-1.0	-57.30	330.44	0.65	-56.65
CCN(C)S(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004781301	0	36	-1.0	-52.29	315.26	1.54	-50.75
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004781302	0	37	-1.0	-52.76	309.47	1.51	-51.25
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004781303	0	33	-1.0	-43.98	295.90	1.79	-42.19
CCN(C)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004781304	0	33	-1.0	-48.43	293.23	1.35	-47.08
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004781305	0	29	-1.0	-49.39	267.98	-0.17	-49.56
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004781306	0	38	-1.0	-52.76	318.20	3.08	-49.68
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)N1C=CC(C)=N1	REAL250004781307	0	38	-1.0	-47.01	322.63	1.01	-46.00
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004781308	0	36	-1.0	-48.42	292.97	2.09	-46.33
CCN(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004781309	0	37	-1.0	-49.25	321.47	1.77	-47.48
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004781310	0	32	-1.0	-51.34	289.34	2.20	-49.14
CCN(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004781311	0	37	-1.0	-47.86	309.66	-0.44	-48.30
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004781312	0	37	-1.0	-52.78	315.00	1.46	-51.32
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004781313	0	32	-1.0	-47.64	288.89	1.46	-46.18
CCN(C)S(=O)(=O)[N-]C(=O)CCOCCCOC	REAL250004781314	0	39	-1.0	-45.33	334.43	-1.11	-46.44
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(COC)=C1	REAL250004781315	0	35	-1.0	-49.64	311.35	-0.74	-50.38
CCN(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004781316	0	32	-1.0	-49.58	285.04	0.74	-48.84
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004781317	0	33	-1.0	-54.57	289.16	0.76	-53.81
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781318	0	37	-1.0	-46.22	310.69	1.79	-44.43
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004781319	0	32	-1.0	-43.87	283.10	-1.53	-45.40
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004781320	0	37	-1.0	-59.10	309.36	2.50	-56.60
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004781321	0	36	-1.0	-51.21	310.46	3.47	-47.74
CCN(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004781322	0	39	-1.0	-50.18	306.71	1.99	-48.19
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1C	REAL250004781323	0	39	-1.0	-50.21	329.99	3.81	-46.40
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004781324	0	37	-1.0	-51.42	316.13	2.49	-48.93
CCN(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCCCC1	REAL250004781325	0	42	-1.0	-50.87	328.90	2.62	-48.25
CCN(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004781326	0	35	-1.0	-46.65	303.88	1.46	-45.19
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)CC2=C1	REAL250004781327	0	37	-1.0	-50.53	318.23	1.98	-48.55
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004781328	0	42	-1.0	-48.91	330.03	3.16	-45.75
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(COC)=CS1	REAL250004781329	0	33	-1.0	-51.65	307.75	0.01	-51.64
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781330	0	36	-1.0	-52.16	293.97	1.23	-50.93
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004781331	0	39	-1.0	-47.91	313.74	0.62	-47.29
CCN(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004781332	0	33	-1.0	-52.75	291.21	-1.16	-53.91
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004781333	0	32	-1.0	-52.46	290.46	-0.93	-53.39
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004781334	0	36	-1.0	-49.33	302.49	2.26	-47.07
CCN(C)S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004781335	0	32	-1.0	-45.73	286.02	1.13	-44.60
CCN(C)S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004781336	0	29	-1.0	-54.36	271.32	-0.37	-54.73
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004781337	0	39	-1.0	-48.82	314.97	2.38	-46.44
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004781338	0	39	-1.0	-47.62	325.12	0.83	-46.79
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004781339	0	28	-1.0	-58.48	261.67	-0.46	-58.94
CCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CCCCC1	REAL250004781340	0	42	-1.0	-50.90	329.76	1.45	-49.45
CCN(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1C	REAL250004781341	0	41	-1.0	-47.55	337.98	3.76	-43.79
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C(F)F)O1	REAL250004781342	0	32	-1.0	-47.07	296.73	1.06	-46.01
CCN(C)S(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004781343	0	33	-1.0	-47.61	287.18	-1.48	-49.09
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004781344	0	34	-1.0	-50.35	294.55	-0.72	-51.07
CCN(C)S(=O)(=O)[N-]C(=O)CC1(C#N)CCOCC1	REAL250004781345	0	37	-1.0	-50.46	307.90	-0.40	-50.86
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004781346	0	35	-1.0	-46.16	302.56	1.47	-44.69
CCN(C)S(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004781347	0	42	-1.0	-50.33	319.60	2.97	-47.36
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004781348	0	30	-1.0	-43.92	278.13	-0.52	-44.44
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004781349	0	42	-1.0	-47.92	336.49	3.56	-44.36
CCCC(OCC)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781350	0	38	-1.0	-49.12	321.17	1.63	-47.49
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004781351	0	33	-1.0	-47.50	283.84	-0.75	-48.25
CCN(C)S(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004781352	0	37	-1.0	-49.96	310.25	3.73	-46.23
CCOC(C(=O)[N-]S(=O)(=O)N(C)CC)C1CC1	REAL250004781353	0	36	-1.0	-50.79	307.75	1.84	-48.95
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(SC)O1	REAL250004781354	0	33	-1.0	-49.89	305.01	1.13	-48.76
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004781355	0	30	-1.0	-49.94	283.93	1.56	-48.38
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004781356	0	38	-1.0	-52.97	321.45	3.27	-49.70
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004781357	0	33	-1.0	-50.51	295.41	0.58	-49.93
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004781358	0	37	-1.0	-45.67	313.89	1.46	-44.21
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004781359	0	31	-1.0	-50.14	289.24	0.91	-49.23
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004781360	0	28	-1.0	-51.73	267.22	-0.86	-52.59
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004781361	0	28	-1.0	-46.12	256.16	-4.42	-50.54
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004781362	0	31	-1.0	-57.59	291.68	0.82	-56.77
CCN(C)S(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004781363	0	32	-1.0	-55.23	298.56	0.25	-54.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CN2C=CN=C12	REAL250004781364	0	35	-1.0	-61.61	309.08	2.80	-58.81
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004781365	0	39	-1.0	-48.63	317.32	2.83	-45.80
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781366	0	35	-1.0	-46.67	292.70	0.81	-45.86
CCN(C)S(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004781367	0	32	-1.0	-47.29	285.65	1.54	-45.75
CCN(C)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004781367	1	33	0.0	-44.07	289.08	2.05	-42.02
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1C	REAL250004781368	0	36	-1.0	-52.30	305.28	1.43	-50.87
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)N(C)CC)=C1	REAL250004781369	0	35	-1.0	-66.49	306.86	0.02	-66.47
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004781370	0	29	-1.0	-44.81	275.32	0.05	-44.76
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004781371	0	38	-1.0	-49.16	326.56	3.29	-45.87
CCOC1(C(=O)[N-]S(=O)(=O)N(C)CC)CCC1	REAL250004781372	0	36	-1.0	-48.75	299.93	0.20	-48.55
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1CC	REAL250004781373	0	32	-1.0	-45.21	297.13	0.91	-44.30
CCCCC(C(=O)[N-]S(=O)(=O)N(C)CC)C(C)C	REAL250004781374	0	43	-1.0	-47.14	333.53	3.31	-43.83
CCN(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004781375	0	36	-1.0	-49.24	302.79	1.29	-47.95
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004781376	0	39	-1.0	-48.29	317.18	2.81	-45.48
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004781377	0	29	-1.0	-56.87	280.24	-0.46	-57.33
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(OC)C=C1	REAL250004781378	0	37	-1.0	-50.22	323.09	1.79	-48.43
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004781379	0	26	-1.0	-49.78	266.27	0.82	-48.96
CCN(C)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CS1	REAL250004781380	0	33	-1.0	-47.67	302.27	2.33	-45.34
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004781381	0	34	-1.0	-52.50	301.93	-0.75	-53.25
CCOCCOCCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781382	0	42	-1.0	-51.16	356.24	0.01	-51.15
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(SC)=C1	REAL250004781383	0	33	-1.0	-49.38	308.02	1.30	-48.08
CCN(C)S(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004781384	0	32	-1.0	-50.65	285.72	-0.13	-50.78
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC(OC)=NO1	REAL250004781385	0	35	-1.0	-44.16	313.07	-1.65	-45.81
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004781386	0	35	-1.0	-48.62	310.83	1.64	-46.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004781387	0	31	-1.0	-47.77	293.30	0.84	-46.93
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004781388	0	26	-1.0	-50.38	266.24	0.75	-49.63
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004781389	0	40	-1.0	-50.83	329.37	1.21	-49.62
CCC(CC(=O)[N-]S(=O)(=O)N(C)CC)C(C)(C)C	REAL250004781390	0	43	-1.0	-46.92	325.59	2.37	-44.55
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781391	0	35	-1.0	-48.13	301.63	2.80	-45.33
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(COC)SC=C1	REAL250004781392	0	33	-1.0	-52.21	303.15	0.06	-52.15
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004781393	0	36	-1.0	-55.25	315.05	3.12	-52.13
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004781394	0	38	-1.0	-45.14	314.71	2.38	-42.76
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C)=C1	REAL250004781395	0	39	-1.0	-50.48	333.59	3.95	-46.53
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004781396	0	29	-1.0	-49.14	278.40	0.36	-48.78
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004781397	0	28	-1.0	-48.66	266.13	-3.16	-51.82
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=C(C)S1	REAL250004781398	0	32	-1.0	-49.41	300.95	0.45	-48.96
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004781399	0	31	-1.0	-51.21	282.56	0.43	-50.78
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004781400	0	34	-1.0	-58.14	297.86	-0.99	-59.13
CCOC(C(=O)[N-]S(=O)(=O)N(C)CC)C(C)C	REAL250004781401	0	38	-1.0	-49.84	312.37	1.80	-48.04
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004781402	0	38	-1.0	-44.23	308.19	-0.82	-45.05
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004781403	0	35	-1.0	-45.68	292.26	-1.77	-47.45
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781404	0	31	-1.0	-45.31	279.33	0.06	-45.25
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004781405	0	33	-1.0	-48.29	296.12	1.58	-46.71
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004781406	0	34	-1.0	-64.46	298.30	-2.82	-67.28
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781407	0	35	-1.0	-45.11	296.63	-1.88	-46.99
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1F	REAL250004781408	0	32	-1.0	-54.72	292.38	2.15	-52.57
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004781409	0	29	-1.0	-51.63	262.23	0.35	-51.28
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H](CC(C)C)NC(C)=O	REAL250004781410	0	41	-1.0	-57.75	334.91	0.83	-56.92
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=C(C)C=CC2=N1	REAL250004781411	0	35	-1.0	-59.17	311.48	2.34	-56.83
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004781412	0	31	-1.0	-53.54	294.45	0.82	-52.72
CCN(C)S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004781413	0	31	-1.0	-46.59	276.40	-1.80	-48.39
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004781414	0	32	-1.0	-59.73	287.03	1.73	-58.00
CCN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004781415	0	34	-1.0	-46.07	299.20	0.66	-45.41
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004781416	0	32	-1.0	-50.92	291.18	1.75	-49.17
CCN(C)S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004781417	0	36	-1.0	-50.73	293.32	2.09	-48.64
CCN(C)S(=O)(=O)[N-]C(=O)C1CC1(C)Br	REAL250004781418	0	29	-1.0	-47.92	271.89	1.03	-46.89
CCN(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004781419	0	32	-1.0	-45.11	278.56	0.95	-44.16
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCCO1	REAL250004781420	0	42	-1.0	-51.73	328.65	2.07	-49.66
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=CC=C21	REAL250004781421	0	35	-1.0	-60.41	311.09	1.23	-59.18
CCN(C)S(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004781422	0	39	-1.0	-49.84	313.13	1.01	-48.83
CCN(C)S(=O)(=O)[N-]C(=O)CN1CC(=O)N(C)C1=O	REAL250004781423	0	34	-1.0	-51.03	306.52	-1.08	-52.11
CCN(C)S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004781424	0	37	-1.0	-48.85	300.77	0.03	-48.82
CCOC(C)(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781425	0	35	-1.0	-51.03	292.03	0.44	-50.59
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004781426	0	30	-1.0	-50.69	288.46	0.46	-50.23
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004781427	0	29	-1.0	-50.98	279.05	0.36	-50.62
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004781428	0	36	-1.0	-49.36	302.48	2.42	-46.94
CCN(C)S(=O)(=O)[N-]C(=O)CCCCCCSC	REAL250004781429	0	41	-1.0	-47.06	354.46	3.33	-43.73
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004781430	0	36	-1.0	-63.08	305.28	-0.28	-63.36
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004781431	0	33	-1.0	-48.77	302.90	2.24	-46.53
CCN(C)S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004781432	0	33	-1.0	-46.26	281.86	-0.91	-47.17
CCN(C)S(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004781433	0	36	-1.0	-49.60	296.14	2.49	-47.11
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004781434	0	36	-1.0	-49.98	297.41	2.03	-47.95
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004781435	0	39	-1.0	-51.47	304.75	2.14	-49.33
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1C	REAL250004781436	0	35	-1.0	-48.09	300.72	-0.42	-48.51
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004781437	0	37	-1.0	-54.79	318.33	2.61	-52.18
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(F)(F)CC1	REAL250004781438	0	38	-1.0	-47.74	309.87	1.92	-45.82
CCN(C)S(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004781439	0	35	-1.0	-45.11	295.43	0.72	-44.39
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=C1	REAL250004781440	0	36	-1.0	-48.57	320.97	-1.03	-49.60
CCN(C)S(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004781441	0	39	-1.0	-48.70	331.37	3.86	-44.84
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004781442	0	32	-1.0	-61.14	284.61	0.04	-61.10
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004781443	0	36	-1.0	-45.45	300.75	-0.11	-45.56
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004781444	0	37	-1.0	-48.88	287.34	1.94	-46.94
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C	REAL250004781445	0	35	-1.0	-51.41	305.42	0.53	-50.88
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004781446	0	32	-1.0	-45.05	299.56	0.48	-44.57
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004781447	0	31	-1.0	-51.95	290.46	0.47	-51.48
CCOC(C(=O)[N-]S(=O)(=O)N(C)CC)C1CCOC1	REAL250004781448	0	40	-1.0	-48.41	330.97	0.58	-47.83
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004781449	0	43	-1.0	-47.82	318.09	2.13	-45.69
CCN(C)S(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004781450	0	39	-1.0	-48.94	339.81	4.15	-44.79
CCN(C)S(=O)(=O)[N-]C(=O)C1(CC)CCNC1=O	REAL250004781451	0	36	-1.0	-48.98	294.61	-1.63	-50.61
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=C(OC)C=C1F	REAL250004781452	0	32	-1.0	-55.14	291.17	-1.18	-56.32
CCN(C)S(=O)(=O)[N-]C(=O)C(C)CN1C=CC(C)=N1	REAL250004781453	0	38	-1.0	-47.10	327.48	1.31	-45.79
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004781454	0	36	-1.0	-67.27	312.14	1.91	-65.36
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004781455	0	31	-1.0	-54.16	282.27	0.17	-53.99
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004781456	0	31	-1.0	-42.75	279.00	0.21	-42.54
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)N(C)CC)C1	REAL250004781457	0	40	-1.0	-50.10	336.80	1.66	-48.44
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004781458	0	27	-1.0	-44.19	264.82	-0.23	-44.42
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004781459	0	29	-1.0	-47.99	278.35	-0.81	-48.80
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)CC)S1	REAL250004781460	0	35	-1.0	-50.37	317.27	2.65	-47.72
CCOCCCCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781461	0	41	-1.0	-48.16	343.75	1.35	-46.81
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004781462	0	36	-1.0	-55.65	303.67	1.28	-54.37
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004781463	0	40	-1.0	-46.72	308.27	0.84	-45.88
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004781464	0	31	-1.0	-45.35	282.89	2.50	-42.85
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004781465	0	34	-1.0	-57.54	302.36	1.74	-55.80
CCOC(C(=O)[N-]S(=O)(=O)N(C)CC)C1CCCC1	REAL250004781466	0	42	-1.0	-49.99	341.18	3.03	-46.96
CCN(C)S(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004781467	0	36	-1.0	-49.90	303.25	2.45	-47.45
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1	REAL250004781468	0	35	-1.0	-50.93	303.11	0.41	-50.52
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004781469	0	36	-1.0	-49.94	318.58	1.49	-48.45
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(CCC#N)N=C1	REAL250004781470	0	36	-1.0	-50.88	323.98	0.89	-49.99
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004781471	0	32	-1.0	-53.33	287.34	-0.49	-53.82
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)CC)N=C1	REAL250004781472	0	37	-1.0	-53.52	320.11	1.76	-51.76
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004781473	0	37	-1.0	-53.79	299.33	1.06	-52.73
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CN=C1SC	REAL250004781474	0	31	-1.0	-53.82	290.35	-1.16	-54.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004781475	0	32	-1.0	-50.05	291.73	-1.26	-51.31
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004781476	0	31	-1.0	-49.82	281.15	-2.43	-52.25
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004781477	0	36	-1.0	-62.91	303.02	0.99	-61.92
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781478	0	41	-1.0	-50.50	320.05	2.52	-47.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004781479	0	32	-1.0	-55.92	294.16	0.45	-55.47
CCN(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)S1	REAL250004781480	0	35	-1.0	-48.39	314.24	2.43	-45.96
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004781481	0	31	-1.0	-50.65	283.59	0.44	-50.21
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004781482	0	33	-1.0	-53.00	299.19	2.52	-50.48
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004781483	0	33	-1.0	-47.29	300.07	2.55	-44.74
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004781484	0	32	-1.0	-52.31	286.44	1.44	-50.87
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004781485	0	33	-1.0	-61.61	282.63	-1.40	-63.01
CCN(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004781486	0	32	-1.0	-48.47	281.08	-3.22	-51.69
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC(C)=NO2)CC1	REAL250004781487	0	35	-1.0	-45.63	306.54	1.90	-43.73
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004781488	0	31	-1.0	-57.42	282.48	-0.23	-57.65
CCN(C)S(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004781489	0	38	-1.0	-50.55	315.31	-1.51	-52.06
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004781490	0	42	0.0	-57.66	318.38	1.86	-55.80
CCCC(CC)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781491	0	37	-1.0	-47.42	301.32	1.78	-45.64
CCN(C)S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004781492	0	34	-1.0	-50.84	299.19	2.72	-48.12
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004781493	0	29	-1.0	-55.87	280.31	1.24	-54.63
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CO1	REAL250004781494	0	42	-1.0	-50.81	334.55	2.00	-48.81
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004781495	0	37	-1.0	-45.19	301.48	1.59	-43.60
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004781496	0	36	-1.0	-47.77	291.83	2.01	-45.76
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C=C1	REAL250004781497	0	36	-1.0	-56.59	307.34	2.24	-54.35
CCN(C)S(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004781498	0	34	-1.0	-59.14	307.33	0.76	-58.38
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C(C)C	REAL250004781499	0	39	-1.0	-46.80	318.30	0.42	-46.38
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004781500	0	32	-1.0	-49.79	280.36	0.95	-48.84
CCN(C)S(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004781501	0	39	-1.0	-47.06	315.42	1.83	-45.23
CCN(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004781502	0	33	-1.0	-46.78	284.77	-2.52	-49.30
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC	REAL250004781503	0	35	-1.0	-57.28	302.67	0.78	-56.50
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004781504	0	30	-1.0	-49.81	283.77	1.43	-48.38
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=N1	REAL250004781505	0	31	-1.0	-50.43	293.94	0.85	-49.58
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C(C)(C)C)=N1	REAL250004781506	0	37	-1.0	-52.14	322.37	-1.57	-53.71
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004781507	0	36	-1.0	-47.35	308.24	2.79	-44.56
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CC(C)(C)CO1	REAL250004781508	0	42	-1.0	-48.31	342.12	1.19	-47.12
CCN(C)S(=O)(=O)[N-]C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004781509	0	42	-1.0	-49.56	344.65	3.33	-46.23
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004781510	0	33	-1.0	-51.02	280.53	0.18	-50.84
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004781511	0	37	-1.0	-40.54	282.42	1.67	-38.87
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004781512	0	37	-1.0	-47.65	309.15	0.79	-46.86
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004781513	0	29	-1.0	-58.17	280.36	1.18	-56.99
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CC(C)C)C=C1	REAL250004781514	0	38	-1.0	-58.04	323.60	1.44	-56.60
CCN(C)S(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004781515	0	41	-1.0	-47.05	348.13	4.33	-42.72
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004781516	0	39	-1.0	-52.33	320.38	1.11	-51.22
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004781517	0	36	-1.0	-48.62	298.82	-0.46	-49.08
CCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004781518	0	38	-1.0	-46.83	322.11	-1.34	-48.17
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2N=CC(C)=CN2N=C1	REAL250004781519	0	34	-1.0	-62.46	306.51	0.85	-61.61
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004781520	0	40	-1.0	-54.46	327.65	2.01	-52.45
C=C1CCC(C(=O)[N-]S(=O)(=O)N(C)CC)CC1	REAL250004781521	0	36	-1.0	-47.71	298.17	1.96	-45.75
CCN(C)S(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004781522	0	40	-1.0	-48.08	322.70	1.02	-47.06
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004781523	0	39	-1.0	-47.46	304.27	2.38	-45.08
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004781524	0	36	-1.0	-50.40	305.73	1.41	-48.99
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004781525	0	33	-1.0	-47.97	291.68	1.18	-46.79
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004781526	0	31	-1.0	-43.70	279.06	0.18	-43.52
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004781527	0	36	-1.0	-49.25	291.99	0.83	-48.42
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004781528	0	36	-1.0	-47.11	312.46	2.29	-44.82
CCN(C)S(=O)(=O)[N-]C(=O)CC1=C(C)N=C(C)S1	REAL250004781529	0	34	-1.0	-48.38	309.99	0.47	-47.91
CCN(C)S(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004781530	0	35	-1.0	-50.69	310.98	0.68	-50.01
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1CC	REAL250004781531	0	33	-1.0	-49.56	303.31	2.69	-46.87
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004781532	0	36	-1.0	-49.15	293.92	2.21	-46.94
CCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CCSC1	REAL250004781533	0	34	-1.0	-44.07	292.13	-0.47	-44.54
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004781534	0	31	-1.0	-49.94	284.93	0.40	-49.54
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781535	0	38	-1.0	-58.65	322.90	1.67	-56.98
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004781536	0	42	-1.0	-50.93	331.62	3.60	-47.33
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004781537	0	32	-1.0	-57.37	287.46	0.37	-57.00
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781538	0	37	-1.0	-48.96	307.86	0.41	-48.55
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004781539	0	36	-1.0	-58.89	304.15	-2.51	-61.40
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004781540	0	36	-1.0	-49.25	296.60	1.81	-47.44
CCN(C)S(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004781541	0	31	-1.0	-54.55	290.58	1.23	-53.32
C#CCSCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781542	0	28	-1.0	-48.73	274.03	0.83	-47.90
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004781543	0	39	-1.0	-48.58	332.07	4.10	-44.48
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)=O)=C1	REAL250004781544	0	33	-1.0	-54.49	296.90	-0.06	-54.55
CCN(C)S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004781545	0	32	-1.0	-46.99	272.44	0.53	-46.46
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C(C)=C1	REAL250004781546	0	37	-1.0	-52.10	319.87	2.52	-49.58
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004781547	0	33	-1.0	-57.90	297.73	-2.61	-60.51
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004781548	0	34	-1.0	-56.74	305.40	1.74	-55.00
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2NN=C(C)C2=CC=C1	REAL250004781549	0	35	-1.0	-55.55	307.75	0.77	-54.78
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C(C)=C1	REAL250004781550	0	36	-1.0	-45.05	320.41	2.76	-42.29
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781551	0	36	-1.0	-46.32	305.63	0.36	-45.96
CCN(C)S(=O)(=O)[N-]C(=O)C1CN(S(C)(=O)=O)C1	REAL250004781552	0	34	-1.0	-48.38	309.86	-3.75	-52.13
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004781553	0	33	-1.0	-48.66	292.91	0.02	-48.64
CCN(C)S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004781554	0	30	-1.0	-44.75	274.67	-0.86	-45.61
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004781555	0	33	-1.0	-58.16	298.22	1.92	-56.24
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004781556	0	36	-1.0	-47.53	295.72	2.16	-45.37
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004781557	0	29	-1.0	-56.22	280.35	1.31	-54.91
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004781558	0	33	-1.0	-65.96	296.44	0.27	-65.69
CCN(C)S(=O)(=O)[N-]C(=O)C1CCOC(C(C)C)C1	REAL250004781559	0	42	-1.0	-47.97	335.93	1.23	-46.74
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004781560	0	37	-1.0	-52.57	309.51	1.46	-51.11
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004781561	0	35	-1.0	-54.68	296.34	1.64	-53.04
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004781562	0	40	-1.0	-53.96	332.49	2.33	-51.63
CCN(C)S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004781563	0	39	-1.0	-48.10	308.85	2.76	-45.34
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004781564	0	33	-1.0	-47.80	298.10	2.42	-45.38
CCCCC1(C(=O)[N-]S(=O)(=O)N(C)CC)CC1	REAL250004781565	0	38	-1.0	-50.54	317.93	2.64	-47.90
CCN(C)S(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004781566	0	31	-1.0	-54.47	279.90	0.16	-54.31
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(F)=C1OC	REAL250004781567	0	32	-1.0	-47.75	292.13	0.10	-47.65
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=N1	REAL250004781568	0	31	-1.0	-51.82	295.47	0.55	-51.27
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1(C)CC1	REAL250004781569	0	39	-1.0	-51.38	325.39	3.98	-47.40
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004781570	0	43	-1.0	-50.01	320.90	2.07	-47.94
CCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCSCC1	REAL250004781571	0	34	-1.0	-42.06	299.32	0.99	-41.07
CCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004781572	0	38	-1.0	-47.14	314.78	1.01	-46.13
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004781573	0	31	-1.0	-48.13	280.67	0.15	-47.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004781574	0	36	-1.0	-44.13	313.60	0.17	-43.96
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C#N)C=C1C	REAL250004781575	0	36	-1.0	-47.07	322.63	2.59	-44.48
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004781576	0	36	-1.0	-48.16	315.18	0.98	-47.18
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004781577	0	32	-1.0	-57.80	289.15	2.69	-55.11
C=CC1(CC(=O)[N-]S(=O)(=O)N(C)CC)CCCCC1	REAL250004781578	0	42	-1.0	-46.70	320.05	2.72	-43.98
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781579	0	35	-1.0	-47.13	311.76	1.39	-45.74
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=CC=C2O1	REAL250004781580	0	35	-1.0	-52.83	311.72	2.27	-50.56
CCN(C)S(=O)(=O)[N-]C(=O)CC1=NN(C(C)C)C=C1	REAL250004781581	0	38	-1.0	-56.71	325.99	1.13	-55.58
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004781582	0	36	-1.0	-50.16	311.08	1.03	-49.13
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004781583	0	31	-1.0	-52.84	285.60	-0.18	-53.02
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004781584	0	36	-1.0	-47.98	305.85	1.84	-46.14
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=C(C)N=CS1	REAL250004781585	0	32	-1.0	-49.41	298.47	0.26	-49.15
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004781586	0	34	-1.0	-59.74	296.29	2.17	-57.57
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004781587	0	34	-1.0	-49.06	302.05	0.88	-48.18
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004781588	0	40	-1.0	-50.48	316.18	-0.23	-50.71
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004781588	1	41	0.0	-40.22	318.18	1.79	-38.43
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004781588	1	41	0.0	-40.22	318.15	1.79	-38.43
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004781589	0	32	-1.0	-46.13	294.97	0.77	-45.36
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781590	0	36	-1.0	-45.94	300.94	-0.13	-46.07
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004781591	0	38	-1.0	-49.24	317.77	3.01	-46.23
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004781592	0	31	-1.0	-48.13	284.52	-2.26	-50.39
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004781593	0	31	-1.0	-50.85	284.37	-4.03	-54.88
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004781594	0	31	-1.0	-43.77	283.37	-2.38	-46.15
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004781595	0	34	-1.0	-43.60	286.91	1.04	-42.56
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004781596	0	33	-1.0	-48.10	284.12	-1.06	-49.16
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004781597	0	30	-1.0	-47.48	285.62	0.18	-47.30
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004781598	0	26	-1.0	-45.23	250.22	-0.61	-45.84
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004781599	0	35	-1.0	-50.65	289.53	1.55	-49.10
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004781600	0	41	-1.0	-51.13	317.83	2.07	-49.06
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004781601	0	34	-1.0	-54.36	294.60	0.77	-53.59
CCN(C)S(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004781602	0	36	-1.0	-47.61	293.88	-0.52	-48.13
CCN(C)S(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004781603	0	33	-1.0	-50.28	313.56	-1.54	-51.82
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004781604	0	31	-1.0	-57.17	282.33	-0.20	-57.37
CCN(C)S(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004781605	0	40	-1.0	-51.23	310.46	0.89	-50.34
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004781606	0	34	-1.0	-55.52	295.93	0.67	-54.85
CCN(C)S(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004781607	0	42	0.0	-66.60	339.27	1.83	-64.77
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004781608	0	28	-1.0	-39.84	278.86	0.00	-39.84
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004781609	0	36	-1.0	-59.86	306.95	1.39	-58.47
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2N=C(C)N=C2NC=C1	REAL250004781610	0	34	-1.0	-71.65	303.56	0.23	-71.42
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2N=C(C)NC2=NC=C1	REAL250004781610	1	34	-1.0	-61.03	303.72	0.22	-60.81
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004781611	0	36	-1.0	-47.57	312.06	1.59	-45.98
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004781612	0	39	-1.0	-46.41	306.64	0.28	-46.13
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=N1	REAL250004781613	0	33	-1.0	-49.83	300.09	0.47	-49.36
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)OC2	REAL250004781614	0	40	-1.0	-47.91	318.41	0.68	-47.23
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004781615	0	41	-1.0	-49.40	320.10	2.47	-46.93
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=NS1	REAL250004781616	0	33	-1.0	-41.84	301.76	-0.22	-42.06
CCN(C)S(=O)(=O)[N-]C(=O)C1(CC(C)C)COC1	REAL250004781617	0	39	-1.0	-49.34	312.26	0.12	-49.22
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004781618	0	39	-1.0	-53.09	327.74	3.84	-49.25
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004781619	0	31	-1.0	-59.55	279.77	-1.48	-61.03
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004781620	0	34	-1.0	-45.36	302.07	0.94	-44.42
CCN(C)S(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004781621	0	41	-1.0	-48.86	326.66	2.61	-46.25
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004781622	0	42	-1.0	-48.42	336.59	3.12	-45.30
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004781623	0	44	-1.0	-48.94	340.72	3.00	-45.94
CCN(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004781624	0	43	-1.0	-47.53	332.42	3.15	-44.38
CCN(C)S(=O)(=O)[N-]C(=O)C1C2CCC(C2)C1(C)C	REAL250004781625	0	42	-1.0	-50.28	318.54	2.66	-47.62
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004781626	0	36	-1.0	-56.04	318.29	-1.26	-57.30
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004781627	0	30	-1.0	-39.12	270.02	-1.38	-40.50
CCN(C)S(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004781628	0	32	-1.0	-47.93	283.34	-2.70	-50.63
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N(C)CC)CCC1	REAL250004781629	0	36	-1.0	-45.85	301.77	1.98	-43.87
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004781630	0	30	-1.0	-48.52	286.71	1.84	-46.68
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004781631	0	32	-1.0	-53.53	293.38	-3.58	-57.11
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004781632	0	32	-1.0	-62.93	292.12	-3.74	-66.67
CCN(C)S(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004781633	0	39	-1.0	-50.66	317.34	1.78	-48.88
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004781634	0	34	-1.0	-57.57	303.43	1.76	-55.81
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004781635	0	35	-1.0	-45.22	306.67	2.00	-43.22
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004781636	0	31	-1.0	-52.43	283.98	0.05	-52.38
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004781637	0	34	-1.0	-48.62	285.77	-0.17	-48.79
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004781638	0	38	-1.0	-46.81	316.86	2.46	-44.35
CCN(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004781639	0	32	-1.0	-48.01	296.58	-0.62	-48.63
CCN(C)S(=O)(=O)[N-]C(=O)CC1COCC(C)(C)O1	REAL250004781640	0	40	-1.0	-52.02	326.07	0.25	-51.77
CCN(C)S(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004781641	0	39	-1.0	-48.17	311.69	0.26	-47.91
CCN(C)S(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004781642	0	34	-1.0	-45.07	306.36	1.69	-43.38
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004781643	0	33	-1.0	-48.81	295.97	-0.39	-49.20
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL250004781644	0	40	-1.0	-55.49	336.46	2.07	-53.42
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)(C)C	REAL250004781645	0	38	-1.0	-44.92	302.92	2.15	-42.77
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004781646	0	39	-1.0	-50.66	317.06	2.98	-47.68
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004781647	0	36	-1.0	-53.24	299.01	0.06	-53.18
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004781648	0	36	-1.0	-48.47	288.29	2.00	-46.47
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004781649	0	35	-1.0	-52.93	305.29	0.92	-52.01
CCC1=NC(C(=O)[N-]S(=O)(=O)N(C)CC)=CS1	REAL250004781650	0	31	-1.0	-54.02	290.50	-0.35	-54.37
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004781651	0	39	-1.0	-48.14	309.21	2.76	-45.38
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004781652	0	39	-1.0	-46.73	309.69	2.67	-44.06
CCN(C)S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004781653	0	34	-1.0	-49.69	284.15	-0.13	-49.82
CCN(C)S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004781654	0	39	-1.0	-50.99	313.01	2.54	-48.45
CCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CCCCO1	REAL250004781655	0	40	-1.0	-51.21	323.92	-0.71	-51.92
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004781656	0	32	-1.0	-49.58	288.55	0.72	-48.86
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004781657	0	33	-1.0	-52.10	297.19	1.69	-50.41
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004781658	0	32	-1.0	-54.94	294.41	-0.32	-55.26
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004781659	0	31	-1.0	-51.04	288.18	0.48	-50.56
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004781660	0	37	-1.0	-51.07	298.84	2.59	-48.48
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004781661	0	39	-1.0	-49.13	311.74	2.58	-46.55
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781662	0	38	-1.0	-50.79	317.12	3.56	-47.23
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1C(C)=O	REAL250004781663	0	34	-1.0	-59.49	300.15	0.72	-58.77
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004781664	0	32	-1.0	-68.74	286.22	0.88	-67.86
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2SC=NC2=C1	REAL250004781665	0	31	-1.0	-52.66	292.38	0.75	-51.91
CCN(C)S(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004781666	0	35	-1.0	-54.23	311.54	1.74	-52.49
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004781667	0	33	-1.0	-50.12	293.67	2.48	-47.64
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004781668	0	33	-1.0	-48.56	300.09	2.54	-46.02
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1OC	REAL250004781669	0	34	-1.0	-50.31	309.46	2.33	-47.98
CCN(C)S(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004781670	0	42	-1.0	-49.23	332.41	2.44	-46.79
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004781671	0	39	-1.0	-48.62	304.27	2.58	-46.04
CCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CCCCCC1	REAL250004781672	0	42	-1.0	-48.35	320.58	1.19	-47.16
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(NC(C)=O)C(C)C	REAL250004781673	0	41	-1.0	-45.13	326.48	-0.41	-45.54
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004781674	0	39	-1.0	-53.54	322.35	3.86	-49.68
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004781675	0	39	-1.0	-51.09	327.71	3.85	-47.24
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004781676	0	37	-1.0	-49.69	321.82	2.35	-47.34
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004781677	0	32	-1.0	-47.34	288.12	-0.39	-47.73
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004781678	0	31	-1.0	-46.91	279.87	-0.07	-46.98
CCN(C)S(=O)(=O)[N-]C(=O)CC1=C(Cl)C=NN1C	REAL250004781679	0	32	-1.0	-46.54	301.38	0.00	-46.54
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004781680	0	35	-1.0	-56.27	303.17	0.10	-56.17
CCN(C)S(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004781681	0	33	-1.0	-51.22	284.29	0.62	-50.60
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004781682	0	39	-1.0	-47.77	311.32	2.85	-44.92
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004781683	0	28	-1.0	-45.72	269.01	-0.52	-46.24
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004781684	0	32	-1.0	-66.10	287.80	2.48	-63.62
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN2C=CC=C(C)C2=C1	REAL250004781685	0	35	-1.0	-60.00	311.92	1.54	-58.46
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004781686	0	34	-1.0	-46.34	305.51	-0.58	-46.92
CCOCCOCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781687	0	39	-1.0	-46.83	334.74	-0.75	-47.58
CCN(C)S(=O)(=O)[N-]C(=O)COC1(C)CCOCC1	REAL250004781688	0	40	-1.0	-50.44	323.50	0.01	-50.43
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004781689	0	37	-1.0	-52.77	312.76	0.72	-52.05
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004781690	0	36	-1.0	-53.20	299.17	-2.16	-55.36
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004781691	0	32	-1.0	-47.14	295.61	1.75	-45.39
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)(C)C	REAL250004781692	0	41	-1.0	-44.61	325.25	-0.13	-44.74
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004781693	0	32	-1.0	-49.48	278.16	1.14	-48.34
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004781694	0	33	-1.0	-43.98	295.90	1.79	-42.19
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004781695	0	36	-1.0	-53.05	305.06	3.41	-49.64
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004781696	0	29	-1.0	-48.66	281.30	-0.17	-48.83
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(C)=C1	REAL250004781697	0	36	-1.0	-51.32	310.73	1.42	-49.90
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004781698	0	30	-1.0	-56.89	282.43	0.72	-56.17
CCN(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004781699	0	33	-1.0	-47.39	292.47	1.86	-45.53
CCN(C)S(=O)(=O)[N-]C(=O)CC1(COC)CCCC1	REAL250004781700	0	42	-1.0	-48.58	333.15	1.24	-47.34
C#CCC1(C(=O)[N-]S(=O)(=O)N(C)CC)CCCCO1	REAL250004781701	0	38	-1.0	-49.38	310.99	1.09	-48.29
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004781702	0	32	-1.0	-62.61	295.55	-2.11	-64.72
CCN(C)S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004781703	0	35	-1.0	-48.22	301.76	-0.74	-48.96
CCN(C)S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004781704	0	30	-1.0	-48.60	274.33	0.16	-48.44
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)CC1CCCCC1	REAL250004781705	0	44	-1.0	-47.89	342.67	3.44	-44.45
CCN(C)S(=O)(=O)[N-]C(=O)COCC1=NOC(C)=C1	REAL250004781706	0	35	-1.0	-49.52	314.41	0.54	-48.98
CCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)CC)C(C)=N1	REAL250004781707	0	38	-1.0	-50.82	326.92	1.28	-49.54
CCCN1N=CC(C(=O)[N-]S(=O)(=O)N(C)CC)=C1C	REAL250004781708	0	38	-1.0	-50.16	325.45	1.19	-48.97
CCN(C)S(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004781709	0	29	-1.0	-49.05	277.88	-0.22	-49.27
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004781710	0	39	-1.0	-45.78	311.93	0.39	-45.39
CCC(C(=O)[N-]S(=O)(=O)N(C)CC)C(C)C	REAL250004781711	0	37	-1.0	-45.79	294.14	2.14	-43.65
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=C1	REAL250004781712	0	31	-1.0	-50.13	291.13	0.85	-49.28
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004781713	0	31	-1.0	-50.70	280.19	-1.28	-51.98
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781714	0	36	-1.0	-51.27	309.07	3.34	-47.93
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004781715	0	42	-1.0	-50.66	319.41	2.54	-48.12
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004781716	0	40	-1.0	-53.04	320.13	2.24	-50.80
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004781717	0	38	-1.0	-48.10	322.17	2.11	-45.99
CCN(C)S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004781718	0	30	-1.0	-49.40	285.22	-0.15	-49.55
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004781719	0	31	-1.0	-45.59	280.12	0.17	-45.42
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)C=C1C	REAL250004781720	0	38	-1.0	-47.96	322.33	2.32	-45.64
CCN(C)S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004781721	0	34	-1.0	-49.62	287.55	-0.10	-49.72
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004781722	0	35	-1.0	-48.60	306.71	1.57	-47.03
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(C)C=C1	REAL250004781723	0	41	-1.0	-46.72	339.99	3.89	-42.83
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=C(C)O1	REAL250004781724	0	35	-1.0	-51.63	305.40	1.66	-49.97
CCC1=CC(C(=O)[N-]S(=O)(=O)N(C)CC)=C(C)O1	REAL250004781725	0	35	-1.0	-50.74	305.40	1.66	-49.08
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(F)(F)CC	REAL250004781726	0	37	-1.0	-54.00	307.10	1.51	-52.49
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004781727	0	34	-1.0	-47.52	299.25	-0.50	-48.02
CCN(C)S(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004781728	0	33	-1.0	-45.52	279.48	-0.83	-46.35
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004781729	0	36	-1.0	-57.15	317.03	1.05	-56.10
CCN(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCCOC1	REAL250004781730	0	40	-1.0	-49.32	322.96	0.46	-48.86
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004781731	0	36	-1.0	-56.92	315.00	3.14	-53.78
CCN(C)S(=O)(=O)[N-]C(=O)CCCC(C)(C)CC	REAL250004781732	0	43	-1.0	-46.65	336.18	2.72	-43.93
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C)C=C1	REAL250004781733	0	39	-1.0	-50.01	332.96	3.98	-46.03
CCCC1=CC(C(=O)[N-]S(=O)(=O)N(C)CC)=C(C)O1	REAL250004781734	0	38	-1.0	-50.28	326.90	2.44	-47.84
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004781735	0	35	-1.0	-58.10	307.62	0.82	-57.28
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)CC)OC=N1	REAL250004781736	0	31	-1.0	-49.00	277.86	-2.70	-51.70
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004781737	0	35	-1.0	-54.03	304.32	-1.29	-55.32
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004781738	0	40	-1.0	-49.07	332.75	1.85	-47.22
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004781739	0	33	-1.0	-52.31	297.59	-0.14	-52.45
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004781740	0	28	-1.0	-53.47	264.02	-1.04	-54.51
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004781741	0	38	-1.0	-49.97	306.03	1.68	-48.29
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=NN1C	REAL250004781742	0	38	-1.0	-47.70	319.67	1.55	-46.15
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004781743	0	29	-1.0	-45.36	276.60	1.12	-44.24
CCN(C)S(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004781744	0	35	-1.0	-48.32	297.45	1.16	-47.16
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004781745	0	31	-1.0	-46.21	288.92	-5.57	-51.78
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004781746	0	34	-1.0	-48.44	299.74	0.82	-47.62
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1	REAL250004781747	0	35	-1.0	-45.71	307.06	2.56	-43.15
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004781748	0	35	-1.0	-52.68	299.42	1.52	-51.16
CCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004781749	0	37	-1.0	-52.71	311.93	-1.50	-54.21
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004781750	0	42	-1.0	-50.66	319.41	2.54	-48.12
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781751	0	33	-1.0	-56.68	288.48	0.61	-56.07
C#CC1(C(=O)[N-]S(=O)(=O)N(C)CC)CCCC1	REAL250004781752	0	34	-1.0	-50.04	291.82	1.76	-48.28
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=NN(C)C=C1	REAL250004781753	0	38	-1.0	-52.22	323.40	0.80	-51.42
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004781754	0	33	-1.0	-61.04	285.48	0.94	-60.10
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004781755	0	32	-1.0	-47.42	294.97	0.66	-46.76
CCN(C)S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004781756	0	32	-1.0	-42.10	284.05	-0.25	-42.35
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004781757	0	39	-1.0	-50.88	306.24	2.29	-48.59
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004781758	0	31	-1.0	-47.10	283.40	1.78	-45.32
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004781759	0	37	-1.0	-48.61	293.74	-0.04	-48.65
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004781760	0	33	-1.0	-47.28	299.03	0.09	-47.19
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1Cl	REAL250004781761	0	32	-1.0	-52.06	295.20	2.54	-49.52
CCC(CCOC)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781762	0	38	-1.0	-47.77	313.50	0.07	-47.70
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004781763	0	32	-1.0	-48.08	284.00	-0.52	-48.60
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004781764	0	32	-1.0	-43.90	284.03	0.36	-43.54
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)CC)N=CS1	REAL250004781765	0	31	-1.0	-54.06	285.50	-0.27	-54.33
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004781766	0	29	-1.0	-52.06	277.82	0.98	-51.08
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CN=C(C)S1	REAL250004781767	0	34	-1.0	-46.24	311.85	0.71	-45.53
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2C1	REAL250004781768	0	39	-1.0	-48.75	325.92	3.52	-45.23
CCCN1C=CC(C(=O)[N-]S(=O)(=O)N(C)CC)=N1	REAL250004781769	0	35	-1.0	-58.19	307.92	0.62	-57.57
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781770	0	38	-1.0	-47.58	320.24	1.79	-45.79
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004781771	0	31	-1.0	-41.74	278.30	0.62	-41.12
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004781772	0	33	-1.0	-52.14	282.14	2.06	-50.08
CCN(C)S(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004781773	0	35	-1.0	-46.23	297.17	1.48	-44.75
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004781774	0	33	-1.0	-42.74	288.41	1.70	-41.04
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004781775	0	36	-1.0	-53.13	307.21	1.93	-51.20
CCN(C)S(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004781776	0	35	-1.0	-53.99	291.61	-5.00	-58.99
CCN(C)S(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004781777	0	33	-1.0	-47.72	286.53	-2.52	-50.24
CCC1CC(C(=O)[N-]S(=O)(=O)N(C)CC)CCC1=O	REAL250004781778	0	40	-1.0	-46.47	325.41	2.02	-44.45
CCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004781779	0	34	-1.0	-45.93	301.36	1.93	-44.00
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004781780	0	37	-1.0	-48.34	305.58	0.07	-48.27
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004781781	0	35	-1.0	-56.64	302.64	1.32	-55.32
CCN(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)CC1(C)C	REAL250004781782	0	39	-1.0	-44.24	312.79	-1.53	-45.77
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004781783	0	36	-1.0	-53.63	305.84	1.97	-51.66
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(CC)(CC)C1	REAL250004781784	0	41	-1.0	-48.97	323.86	2.49	-46.48
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004781785	0	39	-1.0	-49.89	312.14	2.55	-47.34
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004781786	0	35	-1.0	-55.26	307.00	1.50	-53.76
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004781787	0	32	-1.0	-54.04	284.00	0.14	-53.90
CCN(C)S(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004781788	0	34	-1.0	-48.52	302.26	0.73	-47.79
CCN(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)NC(C)=O	REAL250004781789	0	41	-1.0	-57.83	335.18	0.84	-56.99
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=NC(C)=C(C)O1	REAL250004781790	0	37	-1.0	-48.74	323.71	-1.10	-49.84
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004781791	0	34	-1.0	-46.65	301.97	-1.22	-47.87
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004781792	0	33	-1.0	-53.94	297.25	-3.32	-57.26
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004781793	0	32	-1.0	-55.89	293.02	0.00	-55.89
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004781794	0	34	-1.0	-45.18	306.40	0.93	-44.25
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004781795	0	34	-1.0	-44.29	288.74	0.43	-43.86
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CN=C(C)S1	REAL250004781796	0	31	-1.0	-47.59	290.45	-0.06	-47.65
CCCC(CC)CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781797	0	40	-1.0	-47.36	319.71	2.38	-44.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004781798	0	31	-1.0	-49.87	290.39	0.89	-48.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC2=CC=C(C)C=C12	REAL250004781799	0	35	-1.0	-55.38	310.78	2.26	-53.12
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC2=CC(C)=CC=C12	REAL250004781800	0	35	-1.0	-54.07	310.76	2.27	-51.80
CCN(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004781801	0	30	-1.0	-47.55	279.71	1.38	-46.17
CCN(C)S(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004781802	0	32	-1.0	-45.63	294.14	2.07	-43.56
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781803	0	34	-1.0	-42.85	307.99	-2.42	-45.27
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(COC)C=CO1	REAL250004781804	0	33	-1.0	-50.30	295.93	-0.93	-51.23
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004781805	0	34	-1.0	-54.10	310.29	-0.70	-54.80
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004781806	0	40	-1.0	-46.57	291.01	3.96	-42.61
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004781807	0	32	-1.0	-49.15	285.80	-1.18	-50.33
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004781808	0	31	-1.0	-48.06	275.95	-3.71	-51.77
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004781809	0	35	-1.0	-49.45	306.45	0.04	-49.41
CCN(C)S(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004781810	0	37	-1.0	-48.75	311.27	-0.39	-49.14
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004781811	0	44	-1.0	-49.42	337.30	2.72	-46.70
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=NN(C)C(C)=C1	REAL250004781812	0	38	-1.0	-52.18	328.30	0.96	-51.22
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004781813	0	29	-1.0	-49.84	271.69	-1.03	-50.87
CCN(C)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004781814	0	32	-1.0	-46.30	280.69	1.04	-45.26
CCN(C)S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004781815	0	38	-1.0	-54.72	309.84	1.51	-53.21
CCN(C)S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004781816	0	32	-1.0	-45.62	283.28	1.34	-44.28
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004781817	0	34	-1.0	-49.50	303.61	-1.14	-50.64
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004781818	0	27	-1.0	-50.82	269.53	-0.86	-51.68
CCN(C)S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004781819	0	28	-1.0	-46.07	256.12	-4.42	-50.49
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004781820	0	28	-1.0	-46.39	256.01	-4.42	-50.81
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=NN1CC	REAL250004781821	0	38	-1.0	-51.52	325.43	1.14	-50.38
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1F	REAL250004781822	0	33	-1.0	-46.64	310.03	2.38	-44.26
CCC(CC(=O)[N-]S(=O)(=O)N(C)CC)C1CC1	REAL250004781823	0	38	-1.0	-46.46	309.21	2.41	-44.05
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004781824	0	37	-1.0	-52.20	315.00	1.45	-50.75
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004781825	0	34	-1.0	-49.18	296.39	-2.69	-51.87
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004781826	0	34	-1.0	-42.02	293.81	-1.00	-43.02
CCN(C)S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004781827	0	33	-1.0	-44.83	289.62	-0.20	-45.03
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004781828	0	33	-1.0	-48.84	284.62	-2.15	-50.99
CCN(C)S(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004781829	0	34	-1.0	-49.28	305.51	-0.13	-49.41
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1Cl	REAL250004781830	0	32	-1.0	-57.18	301.57	0.39	-56.79
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004781831	0	31	-1.0	-49.06	286.03	0.77	-48.29
CCC(C(=O)[N-]S(=O)(=O)N(C)CC)C1CCOCC1	REAL250004781832	0	42	-1.0	-45.85	326.99	1.62	-44.23
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004781833	0	31	-1.0	-45.48	281.79	-2.85	-48.33
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004781834	0	39	-1.0	-47.99	323.20	-1.04	-49.03
CCN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004781835	0	35	-1.0	-47.05	305.31	1.37	-45.68
CCN(C)S(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004781836	0	38	-1.0	-46.06	313.68	2.33	-43.73
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004781837	0	37	-1.0	-51.81	306.27	0.29	-51.52
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004781838	0	34	-1.0	-61.52	303.57	-1.14	-62.66
CCN(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(OC)[C@H]2C1	REAL250004781839	0	40	-1.0	-48.63	325.23	0.95	-47.68
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=C(C)OC2=CC=C1	REAL250004781840	0	35	-1.0	-56.10	308.40	2.51	-53.59
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004781841	0	36	-1.0	-49.54	305.98	3.01	-46.53
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004781842	0	42	-1.0	-48.55	329.65	3.16	-45.39
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004781843	0	32	-1.0	-52.53	294.01	2.69	-49.84
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004781844	0	32	-1.0	-45.19	276.45	0.89	-44.30
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004781845	0	32	-1.0	-51.95	298.26	2.75	-49.20
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004781846	0	38	-1.0	-49.48	306.38	1.99	-47.49
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)CC)C(C)=CO1	REAL250004781847	0	35	-1.0	-53.39	309.13	1.47	-51.92
CCN(C)S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004781848	0	39	-1.0	-51.95	307.19	2.43	-49.52
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(OC)=C1	REAL250004781849	0	35	-1.0	-47.80	310.33	-1.30	-49.10
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)CCOC	REAL250004781850	0	41	-1.0	-44.85	324.82	0.42	-44.43
CCSC(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781851	0	32	-1.0	-49.01	286.71	0.88	-48.13
CCN(C)S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004781852	0	34	-1.0	-51.10	288.64	-1.07	-52.17
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004781853	0	37	-1.0	-44.36	300.67	1.43	-42.93
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004781854	0	38	-1.0	-48.98	307.85	1.98	-47.00
CCN(C)S(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004781855	0	29	-1.0	-43.66	279.51	1.02	-42.64
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004781856	0	31	-1.0	-44.56	272.91	0.58	-43.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004781857	0	34	-1.0	-47.44	294.22	0.85	-46.59
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004781858	0	36	-1.0	-53.94	304.59	0.82	-53.12
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004781859	0	35	-1.0	-50.40	301.89	1.45	-48.95
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1C	REAL250004781860	0	37	-1.0	-44.29	320.09	1.68	-42.61
CCN(C)S(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004781861	0	39	-1.0	-52.44	315.30	0.91	-51.53
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=NN=C(C)N1C	REAL250004781862	0	37	-1.0	-51.71	320.54	1.61	-50.10
CCC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)CC)C(C)=N1	REAL250004781863	0	36	-1.0	-43.76	311.06	0.60	-43.16
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004781864	0	40	-1.0	-48.38	313.58	0.68	-47.70
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004781865	0	36	-1.0	-49.64	302.29	2.23	-47.41
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004781866	0	33	-1.0	-50.28	295.62	-0.18	-50.46
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004781867	0	40	-1.0	-47.95	324.93	1.64	-46.31
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004781868	0	28	-1.0	-44.10	264.51	-0.22	-44.32
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004781869	0	31	-1.0	-50.42	285.90	-0.88	-51.30
CCCC1=NC(C(=O)[N-]S(=O)(=O)N(C)CC)=CS1	REAL250004781870	0	34	-1.0	-53.62	312.00	0.43	-53.19
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1C	REAL250004781871	0	32	-1.0	-46.12	297.04	0.61	-45.51
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004781872	0	28	-1.0	-39.42	268.96	-0.45	-39.87
CCN(C)S(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004781873	0	32	-1.0	-49.52	291.16	-0.36	-49.88
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@H]1C(=O)OC	REAL250004781874	0	35	-1.0	-56.43	309.96	0.94	-55.49
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004781875	0	36	-1.0	-49.22	306.16	3.02	-46.20
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC(OC)=C1F	REAL250004781876	0	32	-1.0	-59.42	291.37	-1.12	-60.54
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004781877	0	30	-1.0	-65.46	285.86	-0.40	-65.86
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004781878	0	34	-1.0	-54.25	297.20	1.22	-53.03
CCN(C)S(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004781879	0	37	-1.0	-49.15	305.42	0.25	-48.90
CCN(C)S(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004781880	0	34	-1.0	-49.98	307.50	-0.48	-50.46
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004781881	0	31	-1.0	-60.80	281.53	0.50	-60.30
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004781882	0	30	-1.0	-46.43	279.18	0.03	-46.40
CCN(C)S(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004781883	0	34	-1.0	-45.54	288.64	1.04	-44.50
C=C(Cl)CCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781884	0	29	-1.0	-44.60	275.06	0.84	-43.76
CCN(C)S(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004781885	0	38	-1.0	-47.77	307.88	2.25	-45.52
CCN(C)S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004781886	0	38	-1.0	-46.72	314.96	2.61	-44.11
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004781887	0	38	0.0	-53.04	304.85	1.30	-51.74
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004781887	1	38	0.0	-41.91	298.52	1.49	-40.42
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCN(C)C1	REAL250004781887	1	37	-1.0	-47.33	302.04	-1.05	-48.38
CCN(C)S(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004781888	0	35	-1.0	-43.46	302.44	2.04	-41.42
CCN(C)S(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004781889	0	37	-1.0	-50.33	326.88	2.17	-48.16
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004781890	0	31	-1.0	-49.34	283.68	-1.35	-50.69
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781891	0	38	-1.0	-45.03	306.08	1.97	-43.06
CCC(CC(=O)[N-]S(=O)(=O)N(C)CC)OC	REAL250004781892	0	35	-1.0	-48.02	292.43	0.26	-47.76
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004781893	0	42	-1.0	-50.96	340.97	1.36	-49.60
CCC(CC(=O)[N-]S(=O)(=O)N(C)CC)C1CCC1	REAL250004781894	0	41	-1.0	-47.50	323.57	2.85	-44.65
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004781895	0	35	-1.0	-49.30	306.39	1.22	-48.08
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004781896	0	35	-1.0	-48.14	306.53	1.25	-46.89
CCN(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CS1	REAL250004781897	0	33	-1.0	-49.56	297.89	2.28	-47.28
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004781898	0	39	-1.0	-49.38	303.33	2.31	-47.07
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004781899	0	34	-1.0	-42.01	289.28	0.45	-41.56
CCCC1=C(C(=O)[N-]S(=O)(=O)N(C)CC)OC=N1	REAL250004781900	0	34	-1.0	-49.44	299.36	-1.92	-51.36
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004781901	0	34	-1.0	-54.68	294.85	0.75	-53.93
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004781902	0	35	-1.0	-47.16	301.12	-0.43	-47.59
CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)CC)C=C1	REAL250004781903	0	41	-1.0	-47.59	348.13	4.19	-43.40
C=CC1(CC(=O)[N-]S(=O)(=O)N(C)CC)CCOCC1	REAL250004781904	0	40	-1.0	-45.37	311.75	0.39	-44.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004781905	0	32	-1.0	-57.96	285.14	-0.41	-58.37
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)(C)CC1	REAL250004781906	0	44	-1.0	-50.03	333.23	2.78	-47.25
CCN(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004781907	0	34	-1.0	-46.60	289.68	-0.58	-47.18
CCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC1C(F)(F)F	REAL250004781908	0	30	-1.0	-45.50	284.10	1.11	-44.39
CCN(C)S(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004781909	0	37	-1.0	-52.31	295.84	0.09	-52.22
CCN(C)S(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004781910	0	38	-1.0	-53.45	304.99	-0.41	-53.86
CCN(C)S(=O)(=O)[N-]C(=O)C1(CC(C)=O)CCCC1	REAL250004781911	0	40	-1.0	-60.10	325.20	2.26	-57.84
CCN(C)S(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004781912	0	40	-1.0	-45.30	326.03	1.75	-43.55
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004781913	0	39	-1.0	-57.75	320.01	2.25	-55.50
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004781914	0	33	-1.0	-47.04	301.55	0.03	-47.01
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004781915	0	38	-1.0	-50.30	313.47	2.06	-48.24
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C(C)=CC=CN2N=C1	REAL250004781916	0	35	-1.0	-55.99	301.43	1.71	-54.28
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004781917	0	31	-1.0	-57.92	281.44	0.02	-57.90
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC2=C(C)C=NN2C=C1	REAL250004781918	0	34	-1.0	-50.80	306.39	0.82	-49.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004781919	0	31	-1.0	-58.06	291.34	1.55	-56.51
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004781920	0	31	-1.0	-52.22	291.33	0.37	-51.85
C#CCC1(C(=O)[N-]S(=O)(=O)N(C)CC)CCCC1	REAL250004781921	0	37	-1.0	-50.17	308.20	3.02	-47.15
CCN(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004781922	0	33	-1.0	-45.21	290.47	-0.66	-45.87
CCN(C)S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004781923	0	32	-1.0	-44.14	287.42	2.05	-42.09
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004781924	0	35	-1.0	-52.87	308.69	1.49	-51.38
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781925	0	32	-1.0	-50.13	289.88	1.65	-48.48
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004781926	0	38	-1.0	-48.47	312.22	2.23	-46.24
CCN(C)S(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004781927	0	31	-1.0	-43.53	281.87	-2.58	-46.11
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004781928	0	31	-1.0	-61.40	283.21	-0.43	-61.83
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)C(C)C1	REAL250004781929	0	44	-1.0	-47.53	331.18	3.00	-44.53
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004781930	0	33	-1.0	-51.77	293.11	-0.18	-51.95
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004781931	0	30	-1.0	-45.92	273.37	-0.03	-45.95
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004781932	0	33	-1.0	-50.12	293.67	2.48	-47.64
CCN(C)S(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004781933	0	35	-1.0	-47.15	302.74	1.26	-45.89
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004781934	0	29	-1.0	-44.22	276.53	1.67	-42.55
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004781935	0	32	-1.0	-42.07	293.55	0.54	-41.53
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004781936	0	37	-1.0	-50.06	322.22	-1.05	-51.11
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004781937	0	34	-1.0	-51.21	300.55	3.02	-48.19
CCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CC=CCC1	REAL250004781938	0	40	-1.0	-52.25	326.69	0.87	-51.38
CCN(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004781939	0	34	-1.0	-51.14	289.54	-0.57	-51.71
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004781940	0	37	-1.0	-49.65	306.53	1.03	-48.62
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004781941	0	32	-1.0	-48.44	276.62	0.89	-47.55
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004781942	0	31	-1.0	-63.56	279.52	0.20	-63.36
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781943	0	44	-1.0	-47.89	348.96	3.47	-44.42
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781944	0	41	-1.0	-47.32	333.90	2.96	-44.36
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004781945	0	33	-1.0	-51.70	281.07	0.38	-51.32
CCN(C)S(=O)(=O)[N-]C(=O)C(OCC(C)C)C(C)C	REAL250004781946	0	44	-1.0	-50.03	353.97	3.28	-46.75
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004781947	0	31	-1.0	-54.61	281.38	2.50	-52.11
CCN(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004781948	0	37	-1.0	-46.88	307.53	0.04	-46.84
CCN(C)S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004781949	0	35	-1.0	-46.92	290.79	-0.16	-47.08
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004781950	0	35	-1.0	-45.78	304.74	1.64	-44.14
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)CC)=C1	REAL250004781951	0	31	-1.0	-53.31	288.52	2.54	-50.77
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL250004781952	0	35	-1.0	-46.01	306.97	2.53	-43.48
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004781953	0	39	-1.0	-50.56	327.37	3.77	-46.79
CCN(C)S(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004781954	0	37	-1.0	-47.07	295.65	-0.03	-47.10
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004781955	0	34	-1.0	-51.98	283.99	-0.52	-52.50
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004781956	0	37	-1.0	-47.49	305.42	0.01	-47.48
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004781957	0	33	-1.0	-48.38	289.08	1.70	-46.68
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004781958	0	33	-1.0	-61.82	295.53	-0.05	-61.87
CCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004781959	0	33	-1.0	-45.09	289.53	1.16	-43.93
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004781961	0	38	-1.0	-49.01	322.08	3.16	-45.85
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(OC)C=C1C	REAL250004781962	0	35	-1.0	-45.58	304.71	-1.21	-46.79
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004781963	0	36	-1.0	-47.55	295.66	2.16	-45.39
CCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004781964	0	35	-1.0	-45.59	300.00	1.70	-43.89
CCN(C)S(=O)(=O)[N-]C(=O)C=CCOCCOC	REAL250004781965	0	37	-1.0	-52.41	326.15	-1.13	-53.54
CCN(C)S(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004781966	0	36	-1.0	-47.73	298.59	2.03	-45.70
CC[C@H](CC(=O)[N-]S(=O)(=O)N(C)CC)C(C)C	REAL250004781967	0	40	-1.0	-47.10	312.09	2.00	-45.10
CCN(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004781968	0	32	-1.0	-47.55	293.13	1.66	-45.89
CCC(C(=O)[N-]S(=O)(=O)N(C)CC)N1C=NC=N1	REAL250004781969	0	34	-1.0	-42.44	295.65	1.81	-40.63
CCN(C)S(=O)(=O)[N-]C(=O)CN1N=C(C)C(C)=C1C	REAL250004781970	0	38	-1.0	-52.88	325.28	1.00	-51.88
C#CCC1(C(=O)[N-]S(=O)(=O)N(C)CC)CCOC1	REAL250004781971	0	35	-1.0	-47.87	299.44	0.28	-47.59
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=N1	REAL250004781972	0	30	-1.0	-59.22	291.93	-1.22	-60.44
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004781973	0	34	-1.0	-50.60	293.90	-0.15	-50.75
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004781974	0	32	-1.0	-49.46	288.51	1.16	-48.30
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004781975	0	35	-1.0	-46.69	295.72	2.22	-44.47
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC(C)(C)O1	REAL250004781976	0	42	-1.0	-52.20	332.49	2.05	-50.15
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N1CC	REAL250004781977	0	36	-1.0	-47.96	306.08	-0.07	-48.03
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004781978	0	35	-1.0	-49.97	299.11	1.41	-48.56
CCN(C)S(=O)(=O)[N-]C(=O)C(OC)C1=CC=CN=C1	REAL250004781979	0	35	-1.0	-51.80	310.98	0.33	-51.47
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC(C)=NC(C)=C1	REAL250004781980	0	40	-1.0	-46.53	343.25	2.22	-44.31
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004781981	0	35	-1.0	-48.16	309.78	-0.44	-48.60
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004781982	0	35	-1.0	-51.52	309.47	2.34	-49.18
CCN(C)S(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004781983	0	35	-1.0	-49.64	293.78	0.72	-48.92
CCN(C)S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004781984	0	34	-1.0	-47.51	294.81	1.45	-46.06
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=N1	REAL250004781985	0	34	-1.0	-53.30	299.03	-1.07	-54.37
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004781986	0	29	-1.0	-48.09	262.60	-1.37	-49.46
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C(C)=C1	REAL250004781987	0	35	-1.0	-46.26	307.07	0.81	-45.45
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004781988	0	38	-1.0	-51.28	314.70	2.38	-48.90
CCN(C)S(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004781989	0	30	-1.0	-48.76	273.69	-1.64	-50.40
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004781990	0	35	-1.0	-46.91	305.47	1.94	-44.97
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=C(C)S1	REAL250004781991	0	29	-1.0	-50.24	287.99	1.58	-48.66
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004781992	0	31	-1.0	-48.19	278.12	-1.72	-49.91
CCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004781993	0	30	-1.0	-51.89	269.82	1.01	-50.88
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004781994	0	34	-1.0	-71.63	297.84	0.35	-71.28
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004781995	0	39	-1.0	-50.98	335.85	4.38	-46.60
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004781996	0	27	-1.0	-50.64	259.17	-1.28	-51.92
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004781997	0	38	-1.0	-49.79	319.23	2.02	-47.77
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004781998	0	36	-1.0	-46.04	305.42	2.15	-43.89
CCN(C)S(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004781999	0	39	-1.0	-46.09	304.56	0.15	-45.94
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004782000	0	31	-1.0	-47.01	278.72	2.66	-44.35
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=NN1C	REAL250004782001	0	32	-1.0	-51.78	290.58	0.48	-51.30
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004782002	0	33	-1.0	-49.51	290.10	0.54	-48.97
CCN(C)S(=O)(=O)[N-]C(=O)CC1OCCCC1(C)C	REAL250004782003	0	42	-1.0	-51.36	327.34	1.70	-49.66
CCN(C)S(=O)(=O)[N-]C(=O)CCC1COC(C)(C)O1	REAL250004782004	0	40	-1.0	-46.91	335.53	0.14	-46.77
CCN(C)S(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004782005	0	30	-1.0	-49.15	276.04	-1.99	-51.14
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)CO2	REAL250004782006	0	40	-1.0	-52.23	318.43	0.71	-51.52
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004782007	0	32	-1.0	-53.11	288.55	1.72	-51.39
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)NC1=O	REAL250004782008	0	35	-1.0	-65.95	303.35	-0.26	-66.21
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)C(C)=C1	REAL250004782009	0	35	-1.0	-58.82	306.36	0.38	-58.44
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004782010	0	36	-1.0	-47.90	295.62	2.30	-45.60
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004782011	0	36	-1.0	-52.23	295.06	2.56	-49.67
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004782012	0	31	-1.0	-47.85	283.20	-0.13	-47.98
CCN(C)S(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004782013	0	35	-1.0	-45.78	308.65	-1.05	-46.83
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004782014	0	39	-1.0	-47.86	320.41	2.90	-44.96
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004782015	0	38	-1.0	-46.06	309.31	2.14	-43.92
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004782016	0	36	-1.0	-46.66	305.21	0.53	-46.13
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004782017	0	31	-1.0	-49.41	289.00	1.43	-47.98
CCN(C)S(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004782018	0	33	-1.0	-50.98	297.46	-0.34	-51.32
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004782019	0	34	-1.0	-47.23	283.79	-0.62	-47.85
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1(F)F	REAL250004782020	0	36	-1.0	-48.07	306.19	2.54	-45.53
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004782021	0	41	-1.0	-49.55	322.51	2.57	-46.98
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004782022	0	32	-1.0	-47.92	288.71	0.74	-47.18
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004782023	0	38	-1.0	-45.54	310.12	1.55	-43.99
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004782024	0	35	-1.0	-51.59	300.61	1.25	-50.34
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL250004782025	0	40	-1.0	-54.77	334.01	1.81	-52.96
CCN(C)S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004782026	0	27	-1.0	-47.52	252.34	-0.58	-48.10
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004782027	0	36	-1.0	-47.95	297.02	-0.36	-48.31
CCN(C)S(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004782028	0	35	-1.0	-43.56	291.13	-2.39	-45.95
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004782029	0	31	-1.0	-54.79	278.70	0.14	-54.65
CCN(C)S(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004782030	0	36	-1.0	-52.07	300.27	0.55	-51.52
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004782031	0	40	-1.0	-49.07	332.75	1.85	-47.22
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC(OC)C1(C)C	REAL250004782032	0	42	-1.0	-47.22	340.83	1.10	-46.12
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004782033	0	32	-1.0	-58.65	284.55	-0.50	-59.15
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004782034	0	36	-1.0	-49.58	312.44	2.36	-47.22
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004782035	0	36	-1.0	-52.94	302.35	2.16	-50.78
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)N(C)CC)C2	REAL250004782036	0	37	-1.0	-47.98	312.74	2.63	-45.35
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004782037	0	33	-1.0	-52.54	282.95	1.48	-51.06
CCN(C)S(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004782038	0	34	-1.0	-53.77	307.07	0.06	-53.71
CCN(C)S(=O)(=O)[N-]C(=O)CN1N=CC(Cl)=C1C	REAL250004782039	0	32	-1.0	-47.84	302.06	0.36	-47.48
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004782040	0	34	-1.0	-67.75	304.14	0.02	-67.73
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004782041	0	36	-1.0	-50.09	310.01	-1.13	-51.22
CCN(C)S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004782042	0	39	-1.0	-48.50	307.29	2.54	-45.96
CCN(C)S(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004782043	0	37	-1.0	-49.85	316.22	3.47	-46.38
CCCOCCCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004782044	0	38	-1.0	-47.92	322.25	0.59	-47.33
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004782045	0	30	-1.0	-47.18	278.04	0.72	-46.46
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004782046	0	34	-1.0	-51.39	297.02	1.71	-49.68
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC2=C1OCC2	REAL250004782047	0	37	-1.0	-60.59	317.61	2.81	-57.78
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004782048	0	31	-1.0	-52.21	291.05	0.96	-51.25
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004782049	0	43	-1.0	-46.63	328.97	2.48	-44.15
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(OC)C2)C1	REAL250004782050	0	40	-1.0	-48.08	332.67	1.07	-47.01
CCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004782051	0	34	-1.0	-53.85	296.08	-0.06	-53.91
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004782052	0	39	-1.0	-46.46	311.66	0.30	-46.16
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004782053	0	39	-1.0	-61.21	315.99	-1.16	-62.37
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC1C(F)(F)F	REAL250004782054	0	32	-1.0	-44.27	286.43	1.27	-43.00
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004782055	0	42	-1.0	-48.45	317.98	3.07	-45.38
CCN(C)S(=O)(=O)[N-]C(=O)C12COC(C)(C1)CCC2	REAL250004782056	0	40	-1.0	-47.80	316.43	0.56	-47.24
CCN(C)S(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004782057	0	33	-1.0	-49.27	290.40	1.64	-47.63
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004782058	0	35	-1.0	-67.49	309.24	2.87	-64.62
CCN(C)S(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004782059	0	36	-1.0	-48.66	301.69	2.11	-46.55
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004782060	0	33	-1.0	-54.27	291.37	1.40	-52.87
CCN(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004782061	0	36	-1.0	-48.05	290.97	0.73	-47.32
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=N1	REAL250004782062	0	35	-1.0	-53.76	309.38	-1.05	-54.81
CCN(C)S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004782063	0	33	-1.0	-56.95	285.34	1.07	-55.88
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004782064	0	31	-1.0	-49.74	281.34	0.10	-49.64
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004782065	0	36	-1.0	-47.64	304.00	2.44	-45.20
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004782066	0	35	-1.0	-48.90	306.67	0.08	-48.82
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004782067	0	40	-1.0	-47.54	319.28	2.20	-45.34
CCN(C)S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C(C)C	REAL250004782068	0	41	-1.0	-47.99	339.11	0.76	-47.23
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004782069	0	29	-1.0	-44.27	290.77	1.53	-42.74
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004782070	0	36	-1.0	-47.39	298.93	1.82	-45.57
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)CC(F)(F)F	REAL250004782071	0	34	-1.0	-46.45	296.41	1.34	-45.11
CCN(C)S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004782072	0	39	-1.0	-50.11	322.05	2.78	-47.33
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004782073	0	39	-1.0	-50.69	311.44	2.48	-48.21
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2C	REAL250004782074	0	37	-1.0	-59.85	317.11	2.80	-57.05
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004782075	0	36	-1.0	-48.63	310.20	-0.39	-49.02
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2=NN=C(C)N2C1	REAL250004782076	0	35	-1.0	-52.94	302.51	1.41	-51.53
CCN(C)S(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004782077	0	37	-1.0	-49.44	306.33	0.15	-49.29
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004782078	0	32	-1.0	-55.40	285.66	1.93	-53.47
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004782079	0	42	-1.0	-50.30	321.16	2.91	-47.39
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004782080	0	31	-1.0	-55.26	294.05	0.84	-54.42
CCN(C)S(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004782081	0	42	-1.0	-46.90	329.42	3.19	-43.71
CCN(C)S(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004782082	0	37	-1.0	-47.72	306.94	-1.54	-49.26
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004782083	0	32	-1.0	-43.84	296.45	0.44	-43.40
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004782084	0	29	-1.0	-52.86	262.10	0.33	-52.53
CCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004782085	0	32	-1.0	-46.01	274.42	1.02	-44.99
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C#N)C=C1	REAL250004782086	0	36	-1.0	-45.37	321.46	2.87	-42.50
CCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004782087	0	33	-1.0	-43.92	280.68	-0.93	-44.85
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(CC)O1	REAL250004782088	0	39	-1.0	-52.27	318.34	1.66	-50.61
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004782089	0	31	-1.0	-45.52	292.98	1.56	-43.96
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004782090	0	37	-1.0	-52.17	306.36	1.32	-50.85
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004782091	0	38	-1.0	-46.00	313.01	2.30	-43.70
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004782092	0	36	-1.0	-50.26	305.84	2.20	-48.06
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004782093	0	31	-1.0	-45.07	282.79	-0.05	-45.12
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004782094	0	38	-1.0	-47.59	310.35	2.28	-45.31
CCN(C)S(=O)(=O)[N-]C(=O)CSC1=CN(C)N=C1	REAL250004782095	0	33	-1.0	-48.76	307.45	0.26	-48.50
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004782096	0	40	-1.0	-51.91	327.07	1.62	-50.29
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004782097	0	35	-1.0	-50.50	310.84	2.96	-47.54
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004782098	0	33	-1.0	-46.73	296.08	1.96	-44.77
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=C(C)N=C2C=C1	REAL250004782099	0	35	-1.0	-46.01	309.63	2.54	-43.47
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CNC2=NC(C)=N1	REAL250004782100	0	34	-1.0	-56.46	303.35	0.29	-56.17
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)CC1	REAL250004782101	0	44	-1.0	-48.24	323.93	2.69	-45.55
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(C)C)CC1	REAL250004782102	0	44	-1.0	-49.37	335.27	3.09	-46.28
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004782103	0	31	-1.0	-51.33	282.01	-2.34	-53.67
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004782104	0	32	-1.0	-47.04	287.73	1.31	-45.73
CCN(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004782105	0	36	-1.0	-43.56	295.19	-2.02	-45.58
CCN(C)S(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004782106	0	38	-1.0	-49.05	309.88	2.02	-47.03
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004782107	0	33	-1.0	-50.25	276.43	-1.11	-51.36
CCN(C)S(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004782108	0	39	-1.0	-47.60	319.50	0.54	-47.06
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004782109	0	35	-1.0	-57.81	300.34	-1.09	-58.90
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004782110	0	37	-1.0	-48.62	303.40	1.19	-47.43
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004782111	0	34	-1.0	-44.39	301.48	-0.71	-45.10
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004782112	0	37	-1.0	-52.91	307.96	1.53	-51.38
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004782113	0	41	-1.0	-48.03	316.80	2.57	-45.46
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004782114	0	33	-1.0	-53.82	288.90	2.73	-51.09
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004782115	0	29	-1.0	-46.93	261.75	0.71	-46.22
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004782116	0	31	-1.0	-58.09	283.66	2.36	-55.73
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C(=O)OC)C1	REAL250004782117	0	38	-1.0	-49.09	320.55	1.47	-47.62
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004782118	0	29	-1.0	-44.29	279.23	-1.26	-45.55
CCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004782119	0	29	-1.0	-40.50	272.58	-0.49	-40.99
CCN(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004782120	0	37	-1.0	-47.66	302.31	0.09	-47.57
CCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004782121	0	35	-1.0	-48.20	299.74	1.05	-47.15
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004782122	0	32	-1.0	-49.47	299.12	0.23	-49.24
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCNC1=O	REAL250004782123	0	39	-1.0	-42.85	304.38	-1.16	-44.01
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004782124	0	34	-1.0	-50.25	290.31	0.72	-49.53
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004782125	0	39	-1.0	-48.56	320.27	2.99	-45.57
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)N(C)CC)=C1	REAL250004782126	0	35	-1.0	-51.86	319.91	3.08	-48.78
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004782127	0	42	-1.0	-49.12	329.79	3.17	-45.95
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004782128	0	36	-1.0	-49.50	293.86	1.80	-47.70
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004782129	0	34	-1.0	-52.58	294.74	0.65	-51.93
CCN(C)S(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004782130	0	36	-1.0	-45.30	306.20	1.95	-43.35
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004782131	0	37	-1.0	-58.42	320.96	1.18	-57.24
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004782132	0	36	-1.0	-50.50	296.38	2.24	-48.26
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004782133	0	35	-1.0	-48.55	299.98	1.99	-46.56
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(OC)(CC1)C2	REAL250004782134	0	40	-1.0	-49.75	323.60	0.59	-49.16
CCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004782135	0	34	-1.0	-46.39	289.26	1.07	-45.32
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004782136	0	34	-1.0	-52.03	305.47	-1.13	-53.16
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004782137	0	39	-1.0	-48.67	326.93	0.78	-47.89
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C2C=CC=CN21	REAL250004782138	0	35	-1.0	-55.58	303.56	2.55	-53.03
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)N(C)CC)=NO1	REAL250004782139	0	34	-1.0	-52.71	298.86	0.74	-51.97
CCN(C)S(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004782140	0	36	-1.0	-46.94	305.68	2.16	-44.78
CCN(C)S(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004782141	0	36	-1.0	-47.62	307.02	0.31	-47.31
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004782141	1	36	-1.0	-47.62	307.02	0.31	-47.31
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C)OC(C)C1	REAL250004782142	0	42	-1.0	-49.24	333.05	1.02	-48.22
CCN(C)S(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004782143	0	31	-1.0	-47.05	281.39	-0.95	-48.00
CCN(C)S(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004782144	0	35	-1.0	-64.15	310.11	0.15	-64.00
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004782145	0	36	-1.0	-50.31	303.02	-2.52	-52.83
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=CS1	REAL250004782146	0	32	-1.0	-49.94	290.93	1.77	-48.17
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004782147	0	38	0.0	-55.99	308.76	1.42	-54.57
CCCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)CC)N=N1	REAL250004782148	0	37	-1.0	-51.75	325.20	-0.06	-51.81
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C(=O)OC)C1(C)C	REAL250004782149	0	38	-1.0	-50.79	320.71	1.55	-49.24
CCCC1=CC(C(=O)[N-]S(=O)(=O)N(C)CC)=NN1C	REAL250004782150	0	38	-1.0	-57.74	327.37	1.00	-56.74
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)N(C)CC)=C1	REAL250004782151	0	38	-1.0	-46.98	325.07	1.61	-45.37
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004782152	0	44	0.0	-52.04	332.60	2.36	-49.68
CCN(C)S(=O)(=O)[N-]C(=O)C1=NOC(CC(C)C)=C1	REAL250004782153	0	37	-1.0	-51.37	321.61	1.44	-49.93
CCN(C)S(=O)(=O)[N-]C(=O)C1=NOC(C2CC2)=C1C	REAL250004782154	0	35	-1.0	-52.51	309.44	1.54	-50.97
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C(=C[NH+]=C2C)C=C1	REAL250004782155	0	35	-1.0	-46.97	309.80	2.60	-44.37
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C(=CN=C2C)C=C1	REAL250004782155	1	35	-1.0	-46.97	309.80	2.60	-44.37
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004782156	0	36	-1.0	-48.55	310.20	-0.39	-48.94
CCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004782157	0	36	-1.0	-45.29	298.70	-0.14	-45.43
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004782158	0	34	-1.0	-49.30	285.07	0.74	-48.56
CCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004782159	0	34	-1.0	-44.60	290.95	1.35	-43.25
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004782160	0	40	-1.0	-46.34	326.25	0.99	-45.35
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004782161	0	36	-1.0	-44.73	302.27	-2.19	-46.92
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004782162	0	34	-1.0	-48.65	291.36	-2.08	-50.73
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1C	REAL250004782163	0	36	-1.0	-58.76	305.89	-1.17	-59.93
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004782164	0	39	-1.0	-45.81	314.51	0.37	-45.44
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004782165	0	26	-1.0	-46.29	261.06	-0.13	-46.42
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004782166	0	31	-1.0	-50.87	291.03	1.20	-49.67
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004782167	0	29	-1.0	-44.58	275.75	1.09	-43.49
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004782168	0	35	-1.0	-51.54	293.75	1.48	-50.06
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004782169	0	34	-1.0	-67.75	304.14	0.02	-67.73
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004782170	0	35	-1.0	-54.60	306.66	1.57	-53.03
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1C	REAL250004782171	0	34	-1.0	-42.90	299.84	-3.27	-46.17
CCN(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004782172	0	37	-1.0	-46.19	316.47	1.48	-44.71
CCN(C)S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004782173	0	34	-1.0	-50.37	281.31	1.92	-48.45
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004782174	0	36	-1.0	-51.06	309.19	2.29	-48.77
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004782175	0	35	-1.0	-58.47	298.20	2.09	-56.38
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004782176	0	33	-1.0	-58.84	289.62	1.34	-57.50
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)CC)C(F)=C1	REAL250004782177	0	35	-1.0	-54.65	308.80	2.90	-51.75
CCOC1=C(C(=O)[N-]S(=O)(=O)N(C)CC)C=CS1	REAL250004782178	0	33	-1.0	-57.48	304.29	1.65	-55.83
CCN(C)S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004782179	0	38	0.0	-63.91	326.21	1.64	-62.27
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004782180	0	41	0.0	-41.58	316.18	2.14	-39.44
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004782180	1	41	0.0	-41.58	316.18	2.14	-39.44
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004782181	0	36	-1.0	-49.76	311.65	3.33	-46.43
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004782182	0	39	-1.0	-50.76	326.47	3.72	-47.04
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)CC)C1	REAL250004782183	0	44	0.0	-41.51	337.67	2.89	-38.62
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)CC)C1	REAL250004782183	1	44	0.0	-41.51	337.67	2.89	-38.62
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004782184	0	35	-1.0	-47.62	303.98	2.93	-44.69
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CC=C(Cl)O1	REAL250004782185	0	28	-1.0	-45.03	271.86	-1.45	-46.48
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCOCC1	REAL250004782186	0	35	-1.0	-46.94	287.98	-2.24	-49.18
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782187	0	32	-1.0	-48.79	293.23	0.42	-48.37
O=C(CC1CCCCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782188	0	40	-1.0	-46.62	314.61	0.91	-45.71
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCOCC2)C=C1	REAL250004782189	0	37	-1.0	-47.39	316.17	1.29	-46.10
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC2CCC1C2	REAL250004782190	0	38	-1.0	-49.22	296.86	0.41	-48.81
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CC=C(F)C=C1	REAL250004782191	0	31	-1.0	-45.10	278.79	0.10	-45.00
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CC=CN=C1	REAL250004782192	0	30	-1.0	-47.64	267.36	-1.74	-49.38
O=C(CC1=CC=CS1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782193	0	31	-1.0	-45.90	284.99	-0.27	-46.17
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CC=CO1	REAL250004782194	0	28	-1.0	-50.31	254.14	-2.06	-52.37
CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)SC=C1	REAL250004782195	0	31	-1.0	-48.70	280.48	-0.36	-49.06
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)S1	REAL250004782196	0	31	-1.0	-49.67	285.40	-0.25	-49.92
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782197	0	32	-1.0	-49.97	287.33	-0.68	-50.65
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CC=CC=C1F	REAL250004782198	0	31	-1.0	-54.71	276.92	0.09	-54.62
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CC=CC=C1	REAL250004782199	0	31	-1.0	-50.78	272.39	0.03	-50.75
CC(C)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782200	0	33	-1.0	-45.40	272.98	-0.98	-46.38
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782201	0	37	-1.0	-46.27	316.15	1.42	-44.85
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCCCC1	REAL250004782202	0	37	-1.0	-47.26	296.93	0.19	-47.07
CCCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782203	0	36	-1.0	-45.64	299.24	-0.04	-45.68
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CSC=C1	REAL250004782204	0	28	-1.0	-49.60	263.55	-1.11	-50.71
CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=CO1	REAL250004782205	0	31	-1.0	-49.23	273.13	-1.28	-50.51
O=C(CC1C=CCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782206	0	35	-1.0	-47.85	290.58	0.18	-47.67
O=C([N-]S(=O)(=O)N1CCOCC1)C1=COC=C1	REAL250004782207	0	28	-1.0	-50.46	255.12	-2.08	-52.54
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=C1	REAL250004782208	0	32	-1.0	-44.79	293.19	0.43	-44.36
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCCC1	REAL250004782209	0	34	-1.0	-47.01	278.55	-0.48	-47.49
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782210	0	34	-1.0	-49.79	288.43	0.71	-49.08
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782211	0	37	-1.0	-50.21	309.79	1.37	-48.84
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782212	0	37	-1.0	-51.99	314.53	1.37	-50.62
O=C(CCC1CCCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782213	0	40	-1.0	-46.11	320.45	1.01	-45.10
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CC=CC(F)=C1	REAL250004782214	0	31	-1.0	-48.80	278.80	0.11	-48.69
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CC=CS1	REAL250004782215	0	28	-1.0	-48.83	263.58	-1.04	-49.87
CC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782216	0	36	-1.0	-44.37	287.94	-0.47	-44.84
CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=NN1C	REAL250004782217	0	34	-1.0	-50.05	292.32	-1.81	-51.86
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=N1	REAL250004782218	0	33	-1.0	-54.15	289.83	-1.25	-55.40
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=C1	REAL250004782219	0	37	-1.0	-50.34	315.27	1.48	-48.86
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C(C)=C1	REAL250004782220	0	37	-1.0	-49.82	309.80	1.38	-48.44
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782221	0	34	-1.0	-51.39	293.79	0.71	-50.68
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=C1C	REAL250004782222	0	37	-1.0	-51.90	311.44	1.25	-50.65
CCOCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782223	0	31	-1.0	-48.20	269.33	-2.02	-50.22
CC(C)CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782224	0	36	-1.0	-45.84	295.31	-0.30	-46.14
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=N1	REAL250004782225	0	31	-1.0	-49.46	276.79	-2.30	-51.76
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC=CCC1	REAL250004782226	0	35	-1.0	-46.68	288.78	0.07	-46.61
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C(C)O1	REAL250004782227	0	34	-1.0	-49.73	295.01	-0.46	-50.19
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782228	0	37	-1.0	-47.44	311.91	1.16	-46.28
N#CCSCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782229	0	29	-1.0	-48.85	278.63	-1.30	-50.15
CN1C=CC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782230	0	32	-1.0	-50.98	276.44	-0.14	-51.12
COC(=O)NCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782231	0	32	-1.0	-42.34	284.25	-5.26	-47.60
CSC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782232	0	31	-1.0	-47.90	276.36	-1.35	-49.25
CCSCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782233	0	34	-1.0	-43.79	300.95	-0.24	-44.03
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)O1	REAL250004782234	0	34	-1.0	-50.54	298.21	-0.47	-51.01
CCC1=NNC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782235	0	34	-1.0	-44.41	296.90	-2.36	-46.77
O=C(CCC1CCCO1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782236	0	38	-1.0	-47.74	312.67	-1.26	-49.00
O=C([N-]S(=O)(=O)N1CCOCC1)C1COCCO1	REAL250004782237	0	33	-1.0	-47.44	279.87	-2.98	-50.42
CC(F)(F)CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782238	0	33	-1.0	-44.09	288.86	-0.68	-44.77
COCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782239	0	34	-1.0	-47.33	289.92	-2.53	-49.86
CCOC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782240	0	34	-1.0	-48.86	289.55	-1.33	-50.19
CCOCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782241	0	37	-1.0	-47.26	311.78	-1.56	-48.82
CC(C)OCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782242	0	37	-1.0	-44.19	310.55	-1.58	-45.77
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782243	0	35	-1.0	-52.00	304.99	-2.38	-54.38
CC1=CNC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782244	0	32	-1.0	-55.22	277.74	-1.50	-56.72
O=C(COCC1CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782245	0	35	-1.0	-48.66	300.99	-0.44	-49.10
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=C1	REAL250004782246	0	34	-1.0	-50.82	293.79	0.72	-50.10
O=C(CC1CCCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782247	0	37	-1.0	-46.63	298.61	0.29	-46.34
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1C	REAL250004782248	0	37	-1.0	-50.43	305.86	1.25	-49.18
O=C(CC1=CSC=C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782249	0	31	-1.0	-45.51	284.74	-0.43	-45.94
CCCCC(CC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782250	0	42	-1.0	-45.75	332.27	1.74	-44.01
CCC(CC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782251	0	36	-1.0	-45.84	289.56	0.17	-45.67
CCCCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782252	0	39	-1.0	-45.42	320.74	0.74	-44.68
CC(=O)NCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782253	0	34	-1.0	-53.00	295.26	-4.04	-57.04
O=C(CC1CCCO1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782254	0	35	-1.0	-51.40	290.77	-1.37	-52.77
COCCSCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782255	0	35	-1.0	-45.43	312.95	-1.97	-47.40
CCOC1CC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782256	0	35	-1.0	-45.68	300.83	-1.67	-47.35
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782257	0	32	-1.0	-42.14	278.76	-1.31	-43.45
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782258	0	34	-1.0	-44.58	293.97	-3.85	-48.43
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)O1	REAL250004782259	0	31	-1.0	-50.80	276.72	-1.24	-52.04
C=CCSCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782260	0	32	-1.0	-46.89	292.09	-0.48	-47.37
CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)OC=C1	REAL250004782261	0	31	-1.0	-50.44	272.69	-1.40	-51.84
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)N1C	REAL250004782262	0	35	-1.0	-51.60	296.58	0.38	-51.22
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782263	0	34	-1.0	-45.99	296.91	-0.45	-46.44
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782264	0	33	-1.0	-45.07	293.55	-1.23	-46.30
O=C(COC1CCCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782265	0	38	-1.0	-49.08	314.02	0.06	-49.02
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782266	0	37	-1.0	-44.30	314.27	-3.04	-47.34
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782267	0	34	-1.0	-45.62	297.15	-1.40	-47.02
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782268	0	34	-1.0	-46.93	290.82	-2.38	-49.31
CC(C)SCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782269	0	34	-1.0	-47.19	297.55	-0.41	-47.60
CCCCSCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782270	0	37	-1.0	-46.37	322.27	0.54	-45.83
CSCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782271	0	28	-1.0	-46.63	257.81	-1.94	-48.57
CCC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782272	0	33	-1.0	-46.36	273.42	-1.07	-47.43
CSCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782273	0	31	-1.0	-43.67	279.48	-1.13	-44.80
CC(C)(C)SCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782274	0	37	-1.0	-47.64	314.14	0.07	-47.57
CC(C)(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782275	0	33	-1.0	-46.77	275.18	-1.17	-47.94
CCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782276	0	33	-1.0	-45.69	277.75	-0.82	-46.51
CCCCCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782277	0	42	-1.0	-45.39	342.24	1.52	-43.87
CCCSCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782278	0	34	-1.0	-46.70	300.78	-0.24	-46.94
CC(=CC(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004782279	0	35	-1.0	-48.00	291.68	0.39	-47.61
O=C(C=C1CCCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782280	0	35	-1.0	-49.14	289.47	0.25	-48.89
COC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782281	0	31	-1.0	-48.42	267.69	-2.27	-50.69
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782282	0	34	-1.0	-45.98	293.26	-1.25	-47.23
CCOC(CC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782283	0	37	-1.0	-48.06	310.57	-0.45	-48.51
CC(C)COC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782284	0	40	-1.0	-49.22	331.15	0.15	-49.07
CCCC(C)=CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782285	0	37	-1.0	-47.36	307.42	0.50	-46.86
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782286	0	30	-1.0	-60.79	276.28	-5.31	-66.10
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782287	0	38	-1.0	-49.48	321.21	0.27	-49.21
COC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782288	0	31	-1.0	-48.42	267.69	-2.27	-50.69
CC(CC(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004782289	0	37	-1.0	-45.55	302.81	0.48	-45.07
CC(C)OCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782290	0	34	-1.0	-48.50	289.60	-1.28	-49.78
C=CCCOCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782291	0	35	-1.0	-47.83	303.64	-0.65	-48.48
COCCOCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782292	0	38	-1.0	-45.84	323.90	-3.07	-48.91
O=C([N-]S(=O)(=O)N1CCOCC1)C1CNC(=O)C1	REAL250004782293	0	32	-1.0	-43.10	275.29	-4.77	-47.87
CCCOCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782294	0	34	-1.0	-48.08	290.82	-1.22	-49.30
CCCCOC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782295	0	40	-1.0	-48.64	332.54	0.24	-48.40
CC(C)CCOCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782296	0	40	-1.0	-47.87	329.89	0.07	-47.80
COCCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782297	0	37	-1.0	-45.23	311.42	-1.75	-46.98
C=CCCOC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782298	0	38	-1.0	-48.72	323.86	0.03	-48.69
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)S1	REAL250004782299	0	30	-1.0	-48.17	280.46	-2.21	-50.38
CCC(OC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782300	0	34	-1.0	-47.28	289.02	-1.45	-48.73
CN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782301	0	31	-1.0	-45.14	271.32	-1.81	-46.95
CN1C=C(CC(=O)[N-]S(=O)(=O)N2CCOCC2)C=N1	REAL250004782302	0	34	-1.0	-49.26	296.92	-1.57	-50.83
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782303	0	37	-1.0	-47.65	316.17	1.29	-46.36
CCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782304	0	36	-1.0	-47.50	289.41	-0.67	-48.17
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCCCCC1	REAL250004782305	0	40	-1.0	-47.28	308.00	0.68	-46.60
COC(C)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782306	0	34	-1.0	-47.60	287.56	-1.74	-49.34
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCOCC1	REAL250004782307	0	38	-1.0	-46.23	301.77	-1.83	-48.06
CCCC(C)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782308	0	39	-1.0	-45.47	312.70	0.43	-45.04
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782309	0	42	-1.0	-45.63	330.10	0.96	-44.67
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCCOC1	REAL250004782310	0	35	-1.0	-45.05	287.95	-2.22	-47.27
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CSC=N1	REAL250004782311	0	27	-1.0	-52.76	257.43	-3.15	-55.91
CCC=C(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782312	0	34	-1.0	-48.94	285.76	-0.17	-49.11
CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)N=CO1	REAL250004782313	0	30	-1.0	-51.06	267.61	-4.75	-55.81
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCC1	REAL250004782314	0	37	-1.0	-48.28	297.13	0.03	-48.25
O=C([N-]S(=O)(=O)N1CCOCC1)C1=COC=N1	REAL250004782315	0	27	-1.0	-51.16	249.64	-5.55	-56.71
COC(=O)NCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782316	0	35	-1.0	-48.75	306.38	-4.64	-53.39
O=C(CC1=CCCCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782317	0	38	-1.0	-47.00	310.65	0.86	-46.14
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782318	0	42	-1.0	-46.07	332.98	0.87	-45.20
CCC(CC(=O)[N-]S(=O)(=O)N1CCOCC1)C(C)C	REAL250004782319	0	42	-1.0	-46.43	321.40	0.59	-45.84
COCC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782320	0	34	-1.0	-44.06	288.13	-2.61	-46.67
C=CCOCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782321	0	32	-1.0	-48.41	282.23	-1.45	-49.86
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782322	0	34	-1.0	-50.57	294.92	-1.69	-52.26
CCN1C=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=N1	REAL250004782323	0	34	-1.0	-49.37	298.31	-1.41	-50.78
CCCCOCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782324	0	37	-1.0	-47.93	312.32	-0.44	-48.37
O=C(CC1CCOCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782325	0	38	-1.0	-45.40	305.66	-1.49	-46.89
CSCC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782326	0	34	-1.0	-43.99	297.89	-0.57	-44.56
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC2=CC=CC=C21	REAL250004782327	0	35	-1.0	-48.82	299.81	1.17	-47.65
CC1CCCC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782328	0	40	-1.0	-47.85	311.23	0.62	-47.23
O=C(CCC1CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782329	0	34	-1.0	-45.74	287.86	-0.02	-45.76
CC(C)C(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782330	0	36	-1.0	-45.90	289.32	-0.51	-46.41
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCSCC1	REAL250004782331	0	35	-1.0	-44.49	296.31	-0.08	-44.57
CC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C(C)(C)C	REAL250004782332	0	39	-1.0	-45.15	301.22	-0.14	-45.29
COC(C)(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782333	0	34	-1.0	-49.73	281.20	-1.84	-51.57
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC2CCC1O2	REAL250004782334	0	36	-1.0	-51.41	292.66	-1.92	-53.33
CCCC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782335	0	36	-1.0	-46.53	294.92	-0.31	-46.84
CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)N=NN1C	REAL250004782336	0	33	-1.0	-52.31	288.31	-3.27	-55.58
CC(C)(C)CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782337	0	39	-1.0	-46.10	311.48	0.09	-46.01
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC=CC1	REAL250004782338	0	32	-1.0	-46.54	270.29	-0.59	-47.13
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)N=CO1	REAL250004782339	0	33	-1.0	-51.57	289.11	-3.96	-55.53
CSCCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782340	0	37	-1.0	-44.93	322.48	0.42	-44.51
O=C(CC1CCOC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782341	0	35	-1.0	-46.07	289.12	-2.30	-48.37
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782342	0	40	-1.0	-47.85	311.22	0.64	-47.21
CC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1=CC=CO1	REAL250004782343	0	34	-1.0	-49.29	295.60	-0.19	-49.48
O=C(CC1CCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782344	0	34	-1.0	-46.53	282.66	-0.29	-46.82
CCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782345	0	39	-1.0	-44.53	302.17	0.02	-44.51
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782346	0	33	-1.0	-47.15	283.59	-1.07	-48.22
CC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CCCC1	REAL250004782347	0	40	-1.0	-47.83	316.13	0.76	-47.07
CCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782348	0	34	-1.0	-48.39	286.03	-0.25	-48.64
CC1=CSC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782349	0	31	-1.0	-48.86	280.45	-0.42	-49.28
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)O1	REAL250004782350	0	34	-1.0	-51.34	294.61	-0.56	-51.90
O=C(CCC1CCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782351	0	37	-1.0	-45.94	304.49	0.49	-45.45
C=CCOCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782352	0	38	-1.0	-47.39	324.68	-0.99	-48.38
O=C([N-]S(=O)(=O)N1CCOCC1)C1=COCC1	REAL250004782353	0	30	-1.0	-48.01	262.53	-2.52	-50.53
O=C(CCC(F)(F)F)[N-]S(=O)(=O)N1CCOCC1	REAL250004782354	0	30	-1.0	-40.89	274.38	-1.21	-42.10
CC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004782355	0	34	-1.0	-46.08	285.23	-0.23	-46.31
O=C(CCC1=COC=C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782356	0	34	-1.0	-46.80	296.90	-0.63	-47.43
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782357	0	42	-1.0	-47.91	321.69	0.54	-47.37
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782358	0	33	-1.0	-52.96	284.25	-1.20	-54.16
CCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004782359	0	37	-1.0	-49.22	297.83	-0.05	-49.27
CC1(C)C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1(C)C	REAL250004782360	0	40	-1.0	-48.21	314.02	0.65	-47.56
CCOCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782361	0	34	-1.0	-43.86	290.28	-2.33	-46.19
O=C(CCC1CCOC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782362	0	38	-1.0	-47.04	310.20	-1.57	-48.61
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004782363	0	34	-1.0	-48.31	280.93	-0.53	-48.84
C=CCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782364	0	34	-1.0	-45.61	290.56	-0.26	-45.87
O=C(COC1CCOC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782365	0	36	-1.0	-47.85	304.75	-2.57	-50.42
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC12CCCC2	REAL250004782366	0	38	-1.0	-49.47	310.31	0.80	-48.67
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC(F)(F)C1	REAL250004782367	0	31	-1.0	-41.86	274.74	-0.90	-42.76
CCCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782368	0	37	-1.0	-49.36	309.01	0.39	-48.97
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782369	0	42	-1.0	-49.27	321.28	0.28	-48.99
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CCCC1	REAL250004782370	0	32	-1.0	-49.60	272.79	-0.47	-50.07
CN1C=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782371	0	32	-1.0	-55.34	281.56	-0.47	-55.81
O=C(C=C1CCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782372	0	32	-1.0	-49.52	273.93	-0.36	-49.88
O=C(CC1CCCCO1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782373	0	38	-1.0	-49.79	308.86	-0.42	-50.21
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCO1	REAL250004782374	0	35	-1.0	-48.50	289.40	-2.23	-50.73
CCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)COC1	REAL250004782375	0	35	-1.0	-48.23	289.95	-2.45	-50.68
COCC(C)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782376	0	37	-1.0	-46.65	305.92	-1.88	-48.53
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782377	0	33	-1.0	-47.06	289.59	-1.17	-48.23
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782378	0	37	-1.0	-49.52	307.05	1.43	-48.09
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCNC(=O)C1	REAL250004782379	0	35	-1.0	-46.69	293.80	-3.81	-50.50
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782380	0	33	-1.0	-47.25	283.66	-1.11	-48.36
CCC1(C)CC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782381	0	37	-1.0	-48.22	298.94	0.23	-47.99
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC12CCC2	REAL250004782382	0	35	-1.0	-48.54	292.58	0.36	-48.18
CCC(CC)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782383	0	39	-1.0	-46.26	309.24	0.28	-45.98
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CN=CC(F)=C1	REAL250004782384	0	30	-1.0	-43.34	273.78	-1.70	-45.04
CCCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004782385	0	40	-1.0	-49.99	322.37	0.77	-49.22
CCC(=CC(=O)[N-]S(=O)(=O)N1CCOCC1)CC	REAL250004782386	0	37	-1.0	-47.46	304.52	0.44	-47.02
CC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782387	0	33	-1.0	-48.00	288.81	-1.12	-49.12
CC1CCC(CC(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782388	0	40	-1.0	-46.35	318.49	0.91	-45.44
CC1CCC(=CC(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782389	0	38	-1.0	-49.06	311.09	0.88	-48.18
CC(C)C1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782390	0	37	-1.0	-49.39	300.60	-0.02	-49.41
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCSC1	REAL250004782391	0	32	-1.0	-42.69	279.53	-0.78	-43.47
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782392	0	33	-1.0	-51.47	290.77	-1.55	-53.02
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782392	1	33	-1.0	-51.47	290.77	-1.55	-53.02
CC1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782393	0	34	-1.0	-47.40	282.41	-0.42	-47.82
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782394	0	34	-1.0	-51.64	296.33	-0.65	-52.29
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782395	0	36	-1.0	-43.94	306.55	-1.06	-45.00
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782396	0	38	-1.0	-45.66	317.91	1.11	-44.55
CSC=CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782397	0	29	-1.0	-46.88	270.41	-1.45	-48.33
CCC1CCC(C(=O)[N-]S(=O)(=O)N2CCOCC2)O1	REAL250004782398	0	38	-1.0	-51.17	312.98	-0.21	-51.38
CCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCC1	REAL250004782399	0	40	-1.0	-47.14	310.44	1.35	-45.79
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782400	0	36	-1.0	-52.90	302.41	-0.46	-53.36
O=C([N-]S(=O)(=O)N1CCOCC1)C(C1CC1)C1CC1	REAL250004782401	0	38	-1.0	-46.86	313.75	1.68	-45.18
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782402	0	34	-1.0	-47.20	281.88	-0.36	-47.56
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)N=C1	REAL250004782403	0	33	-1.0	-53.36	289.65	-1.24	-54.60
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCOCC2)O1	REAL250004782404	0	34	-1.0	-49.02	297.43	-0.42	-49.44
CCCC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C(C)C	REAL250004782405	0	42	-1.0	-45.92	327.32	1.56	-44.36
CCCC(CCC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782406	0	42	-1.0	-46.23	332.49	1.72	-44.51
O=C([N-]S(=O)(=O)N1CCOCC1)C1SCCS1	REAL250004782407	0	30	-1.0	-49.19	279.86	-0.58	-49.77
COCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782408	0	37	-1.0	-44.65	306.78	-1.96	-46.61
O=C(CC1=CC=CO1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782409	0	31	-1.0	-48.00	275.51	-1.24	-49.24
CSC(C)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782410	0	34	-1.0	-48.02	295.31	-0.55	-48.57
COCCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782411	0	38	-1.0	-47.81	320.81	-0.67	-48.48
CCC(SC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782412	0	34	-1.0	-44.70	297.99	-0.60	-45.30
CC1(OCC(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004782413	0	38	-1.0	-49.66	311.94	-0.20	-49.86
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCCCO1	REAL250004782414	0	35	-1.0	-50.01	289.01	-0.97	-50.98
CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004782415	0	35	-1.0	-49.22	289.06	0.19	-49.03
CCC(C)OCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782416	0	37	-1.0	-48.82	310.36	-0.48	-49.30
CC1(C)CC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782417	0	34	-1.0	-47.19	281.88	-0.37	-47.56
O=C([N-]S(=O)(=O)N1CCOCC1)C12CCC(CC1)C2	REAL250004782418	0	38	-1.0	-49.51	303.27	0.44	-49.07
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCCCS1	REAL250004782419	0	35	-1.0	-49.40	297.68	-0.07	-49.47
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)COC1	REAL250004782420	0	32	-1.0	-43.74	271.99	-3.25	-46.99
CC1CCCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782421	0	37	-1.0	-47.98	298.76	0.12	-47.86
COCCCOCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782422	0	38	-1.0	-49.68	324.50	-2.15	-51.83
CC(C)(C)OCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782423	0	37	-1.0	-49.03	303.63	-0.89	-49.92
COCCCC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782424	0	40	-1.0	-45.81	328.59	-1.24	-47.05
CSC(C)CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782425	0	37	-1.0	-47.04	317.22	0.17	-46.87
C#CCCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782426	0	35	-1.0	-45.70	305.03	0.48	-45.22
COCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782427	0	35	-1.0	-50.84	295.83	-1.15	-51.99
CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)OC=N1	REAL250004782428	0	30	-1.0	-47.37	267.49	-4.76	-52.13
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)O1	REAL250004782429	0	33	-1.0	-48.23	289.47	-4.02	-52.25
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782430	0	27	-1.0	-39.82	266.58	-1.21	-41.03
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782431	0	36	-1.0	-46.16	311.00	-0.35	-46.51
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782432	0	35	-1.0	-43.21	304.15	-4.36	-47.57
CC(C(=O)[N-]S(=O)(=O)N1CCOCC1)=C1CCCC1	REAL250004782433	0	38	-1.0	-50.50	308.06	1.00	-49.50
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782434	0	36	-1.0	-45.21	311.04	-0.34	-45.55
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782435	0	36	-1.0	-49.01	310.34	-0.34	-49.35
C#CCOCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782436	0	33	-1.0	-44.72	296.06	-1.78	-46.50
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782437	0	42	-1.0	-45.31	320.23	0.79	-44.52
CC1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCO1	REAL250004782438	0	38	-1.0	-47.05	309.18	-1.47	-48.52
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782439	0	37	-1.0	-47.35	299.33	0.14	-47.21
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CC=[N+]([O-])C=C1	REAL250004782440	0	31	-1.0	-46.12	279.80	-1.36	-47.48
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CN=CN=C1	REAL250004782441	0	29	-1.0	-42.78	262.29	-1.96	-44.74
CCC(C)(CC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782442	0	39	-1.0	-48.40	305.34	-0.20	-48.60
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC12CCOC2	REAL250004782443	0	36	-1.0	-45.97	298.69	-1.62	-47.59
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CCOCC1	REAL250004782444	0	33	-1.0	-48.48	279.46	-2.16	-50.64
COC(=O)C1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782445	0	34	-1.0	-45.97	297.81	-0.65	-46.62
CC#CCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782446	0	35	-1.0	-48.14	305.35	0.66	-47.48
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCOC1	REAL250004782447	0	35	-1.0	-48.92	287.74	-2.51	-51.43
O=C([N-]S(=O)(=O)N1CCOCC1)C1C=CCCC1	REAL250004782448	0	35	-1.0	-47.30	288.40	0.07	-47.23
O=C(CN1CCOCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782449	0	37	-1.0	-45.88	301.24	-4.38	-50.26
COC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004782450	0	35	-1.0	-47.36	290.26	-2.20	-49.56
CC(=O)NCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782451	0	31	-1.0	-44.01	273.41	-4.68	-48.69
CC1=NSC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782452	0	30	-1.0	-42.87	274.48	-1.79	-44.66
CN1CCOCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782453	0	37	-1.0	-46.30	301.41	-4.66	-50.96
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCOC1	REAL250004782454	0	38	-1.0	-50.12	302.99	-1.68	-51.80
C#CCCCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782455	0	38	-1.0	-47.23	326.53	1.26	-45.97
CC1(C)CCC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782456	0	40	-1.0	-47.45	318.97	0.67	-46.78
COC(C)CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782457	0	37	-1.0	-46.93	309.46	-1.76	-48.69
C[C@H](C(=O)[N-]S(=O)(=O)N1CCOCC1)C1=CC=CC=C1	REAL250004782458	0	37	-1.0	-47.80	311.68	1.15	-46.65
C[C@@H](C(=O)[N-]S(=O)(=O)N1CCOCC1)C1=CC=CC=C1	REAL250004782459	0	37	-1.0	-47.78	311.69	1.14	-46.64
CCC(C)C(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782460	0	39	-1.0	-46.03	307.33	0.12	-45.91
CC(C)OCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782461	0	40	-1.0	-47.37	332.05	-0.82	-48.19
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782462	0	35	-1.0	-47.13	295.79	-2.37	-49.50
C=CCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004782463	0	38	-1.0	-46.93	309.15	1.38	-45.55
COC1(CC(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004782464	0	38	-1.0	-49.45	307.97	-1.44	-50.89
CC1OCCCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782465	0	38	-1.0	-49.51	301.14	-0.69	-50.20
C#CCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782466	0	32	-1.0	-47.23	283.53	-0.30	-47.53
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782467	0	36	-1.0	-49.01	310.34	-0.34	-49.35
CC1(CC(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782468	0	34	-1.0	-45.92	285.75	-0.33	-46.25
CCC(C)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782469	0	36	-1.0	-45.56	291.20	-0.33	-45.89
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCCC1	REAL250004782470	0	40	-1.0	-48.17	310.28	0.51	-47.66
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782471	0	33	-1.0	-50.53	289.81	-0.98	-51.51
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782472	0	35	-1.0	-47.16	302.75	-2.58	-49.74
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=CO1	REAL250004782473	0	31	-1.0	-50.52	277.03	-1.25	-51.77
O=C(CC1=NNC=C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782474	0	31	-1.0	-53.57	273.84	-2.92	-56.49
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782475	0	40	-1.0	-47.61	313.63	0.71	-46.90
CC1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)CO1	REAL250004782476	0	35	-1.0	-44.27	289.71	-2.30	-46.57
CC(C)C(F)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782477	0	33	-1.0	-43.87	277.23	-0.96	-44.83
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782478	0	34	-1.0	-45.55	293.13	-0.96	-46.51
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CCCCCC1	REAL250004782479	0	38	-1.0	-50.14	303.36	0.82	-49.32
O=C(CC1=COC=C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782480	0	31	-1.0	-47.38	275.50	-1.42	-48.80
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782481	0	33	-1.0	-45.33	290.97	-2.62	-47.95
COC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C(C)C	REAL250004782482	0	37	-1.0	-47.13	304.15	-0.28	-47.41
CN1CCC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1=O	REAL250004782483	0	35	-1.0	-53.68	296.17	-2.39	-56.07
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782484	0	40	-1.0	-48.52	313.65	0.50	-48.02
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CNC(=O)C1	REAL250004782485	0	35	-1.0	-44.45	294.89	-4.27	-48.72
O=C([N-]S(=O)(=O)N1CCOCC1)C1(F)CCCC1	REAL250004782486	0	34	-1.0	-46.25	283.95	-0.47	-46.72
CCC1=NC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=CO1	REAL250004782487	0	33	-1.0	-50.90	293.11	-4.05	-54.95
O=C(CC1C=CCCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782488	0	38	-1.0	-48.14	306.89	0.81	-47.33
CC(=O)CCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782489	0	35	-1.0	-54.62	300.83	-0.90	-55.52
CC1CCCC1CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782490	0	40	-1.0	-46.99	318.84	0.87	-46.12
CC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1=CC=CC=C1	REAL250004782491	0	37	-1.0	-47.76	311.69	1.14	-46.62
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CC=NC=N1	REAL250004782492	0	29	-1.0	-47.43	263.22	-2.06	-49.49
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782493	0	36	-1.0	-54.62	311.33	-0.60	-55.22
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCC(F)C1	REAL250004782494	0	34	-1.0	-44.91	284.79	-0.39	-45.30
O=C([N-]S(=O)(=O)N1CCOCC1)C1(F)CCC1	REAL250004782495	0	31	-1.0	-46.01	267.41	-1.04	-47.05
CCOCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782496	0	38	-1.0	-52.28	321.84	-0.42	-52.70
CC1CC(C)C(C(=O)[N-]S(=O)(=O)N2CCOCC2)O1	REAL250004782497	0	38	-1.0	-50.95	310.97	-0.25	-51.20
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782498	0	42	-1.0	-48.57	326.84	0.56	-48.01
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1C[C@@H]1C(F)F	REAL250004782499	0	31	-1.0	-46.65	277.89	-0.69	-47.34
CCCCC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782500	0	39	-1.0	-46.45	316.42	0.47	-45.98
CN1N=NC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782501	0	30	-1.0	-41.47	266.34	-3.22	-44.69
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCCOCC1	REAL250004782502	0	38	-1.0	-45.99	299.50	-1.69	-47.68
COC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782503	0	37	-1.0	-48.93	297.29	-1.09	-50.02
O=C([N-]S(=O)(=O)N1CCOCC1)C1=NC=CS1	REAL250004782504	0	27	-1.0	-48.76	258.83	-3.04	-51.80
CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=C(C#N)O1	REAL250004782505	0	32	-1.0	-41.40	293.82	-0.75	-42.15
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782506	0	34	-1.0	-38.64	287.23	-0.86	-39.50
CCC(C)(OC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782507	0	37	-1.0	-46.11	297.78	-2.11	-48.22
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCC(F)(F)C1	REAL250004782508	0	34	-1.0	-45.15	291.04	-0.31	-45.46
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)N1CCOCC1)[NH+](C)C	REAL250004782509	0	42	0.0	-42.07	320.91	0.23	-41.84
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)N1CCOCC1)N(C)C	REAL250004782509	1	41	-1.0	-48.02	321.29	-1.82	-49.84
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=CO1	REAL250004782510	0	34	-1.0	-49.78	294.61	-0.49	-50.27
O=C(CC1CCCOC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782511	0	38	-1.0	-47.76	305.59	-1.46	-49.22
CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=CN1C	REAL250004782512	0	35	-1.0	-55.77	296.73	-0.01	-55.78
CC1COCCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782513	0	38	-1.0	-44.83	297.91	-1.47	-46.30
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=NS1	REAL250004782514	0	30	-1.0	-51.45	279.32	-1.82	-53.27
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782515	0	36	-1.0	-47.80	310.29	-0.35	-48.15
CSC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004782516	0	35	-1.0	-46.43	303.21	0.07	-46.36
O=C(CCC(F)F)[N-]S(=O)(=O)N1CCOCC1	REAL250004782517	0	30	-1.0	-44.95	268.91	-1.33	-46.28
CC=C(CC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782518	0	34	-1.0	-49.28	286.16	-0.30	-49.58
O=C(CC1OCCCO1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782519	0	36	-1.0	-47.96	300.06	-1.95	-49.91
O=C(CC1OCCO1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782520	0	33	-1.0	-48.65	281.88	-2.86	-51.51
COC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004782521	0	35	-1.0	-48.64	299.87	-0.72	-49.36
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=CC=N1	REAL250004782522	0	33	-1.0	-46.78	289.15	-1.14	-47.92
CC(C)(C(=O)[N-]S(=O)(=O)N1CCOCC1)C(F)F	REAL250004782523	0	33	-1.0	-43.05	284.81	-0.97	-44.02
CN1N=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1C#N	REAL250004782524	0	32	-1.0	-48.14	295.15	-2.18	-50.32
COC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCC1	REAL250004782525	0	38	-1.0	-46.94	304.24	-1.52	-48.46
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782526	0	36	-1.0	-54.53	313.45	0.85	-53.68
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782527	0	40	-1.0	-49.55	320.49	-0.36	-49.91
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782528	0	35	-1.0	-46.10	289.10	-2.30	-48.40
O=C([N-]S(=O)(=O)N1CCOCC1)C1=C(Cl)OC=C1	REAL250004782529	0	28	-1.0	-48.44	269.80	-1.49	-49.93
CSC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782530	0	32	-1.0	-46.36	289.76	-0.50	-46.86
CCC(C)CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782531	0	39	-1.0	-45.84	313.54	0.35	-45.49
CCC1OCCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782532	0	38	-1.0	-44.65	311.73	-1.45	-46.10
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782533	0	35	-1.0	-48.35	299.11	-2.01	-50.36
CC1(C)CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782534	0	37	-1.0	-47.38	296.45	-0.15	-47.53
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=CS1	REAL250004782535	0	31	-1.0	-50.32	285.41	-0.31	-50.63
CC1=COC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1C	REAL250004782536	0	34	-1.0	-50.85	292.89	-0.76	-51.61
O=C(COC(F)F)[N-]S(=O)(=O)N1CCOCC1	REAL250004782537	0	28	-1.0	-46.18	259.07	-2.63	-48.81
COCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004782538	0	38	-1.0	-50.96	312.05	-0.93	-51.89
CN1N=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=N1	REAL250004782539	0	30	-1.0	-48.79	271.13	-3.94	-52.73
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782540	0	34	-1.0	-51.48	298.98	-0.65	-52.13
CSCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782541	0	37	-1.0	-44.59	314.96	-0.12	-44.71
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC=CCC1	REAL250004782542	0	38	-1.0	-47.11	305.14	0.42	-46.69
CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=CS1	REAL250004782543	0	31	-1.0	-48.69	280.50	-0.34	-49.03
O=C(CC1CCC2CC21)[N-]S(=O)(=O)N1CCOCC1	REAL250004782544	0	38	-1.0	-46.27	306.19	0.96	-45.31
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782545	0	34	-1.0	-47.88	288.05	-0.14	-48.02
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC1(F)F	REAL250004782546	0	28	-1.0	-45.97	256.76	-1.37	-47.34
CC(C)(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CCC1	REAL250004782547	0	40	-1.0	-48.61	313.93	0.52	-48.09
O=C(CSC(F)F)[N-]S(=O)(=O)N1CCOCC1	REAL250004782548	0	28	-1.0	-44.72	270.96	-1.53	-46.25
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782549	0	40	-1.0	-47.91	328.80	1.19	-46.72
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782550	0	36	-1.0	-46.57	302.10	-1.72	-48.29
CC(C)CCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782551	0	39	-1.0	-45.81	316.81	0.47	-45.34
O=C([N-]S(=O)(=O)N1CCOCC1)C1=NSC=C1	REAL250004782552	0	27	-1.0	-50.88	257.37	-2.63	-53.51
CCC1CCCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782553	0	40	-1.0	-48.73	313.97	0.68	-48.05
C#CCOC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782554	0	33	-1.0	-50.81	295.33	-0.78	-51.59
CCC(C)=CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782555	0	34	-1.0	-47.57	285.92	-0.28	-47.85
O=C(C=CC1CCOC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782556	0	36	-1.0	-48.83	304.44	-1.68	-50.51
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782557	0	40	-1.0	-49.28	313.00	0.49	-48.79
CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=C(C#N)N1	REAL250004782558	0	33	-1.0	-46.42	297.87	-1.34	-47.76
C=CC(C)(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782559	0	34	-1.0	-46.40	283.94	-0.77	-47.17
O=C(CSC1CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782560	0	32	-1.0	-46.95	289.87	-0.21	-47.16
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1C[C@@H]1C1CC1	REAL250004782561	0	35	-1.0	-48.13	298.95	0.67	-47.46
CCN1N=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=N1	REAL250004782562	0	33	-1.0	-48.83	292.94	-3.09	-51.92
CNC(=O)NCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782563	0	36	-1.0	-53.31	310.41	-5.40	-58.71
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782564	0	37	-1.0	-47.24	304.34	-0.07	-47.31
CCC1CC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782565	0	34	-1.0	-47.24	282.57	-0.13	-47.37
CC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C(C)(F)F	REAL250004782566	0	33	-1.0	-51.42	282.85	-0.92	-52.34
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782567	0	33	-1.0	-41.99	288.15	-2.37	-44.36
N#CCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782568	0	31	-1.0	-49.57	277.10	-1.08	-50.65
O=C([N-]S(=O)(=O)N1CCOCC1)C(F)=C1CCCC1	REAL250004782569	0	35	-1.0	-46.85	295.49	0.33	-46.52
N#CC1(CC(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782570	0	32	-1.0	-54.04	282.74	-0.73	-54.77
CC1=CSC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782571	0	31	-1.0	-49.16	285.20	-0.38	-49.54
CCCC(OC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782572	0	37	-1.0	-48.84	305.86	-0.83	-49.67
CN1C=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=N1	REAL250004782573	0	31	-1.0	-56.94	276.24	-2.31	-59.25
O=C([N-]S(=O)(=O)N1CCOCC1)C1=C(F)C=CS1	REAL250004782574	0	28	-1.0	-52.86	268.67	-0.98	-53.84
COCC(C)C(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782575	0	40	-1.0	-46.76	322.21	-1.42	-48.18
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782576	0	37	-1.0	-47.77	309.56	0.63	-47.14
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CN=CS1	REAL250004782577	0	27	-1.0	-47.17	258.53	-2.90	-50.07
COC(C)(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004782578	0	38	-1.0	-45.95	303.62	-1.45	-47.40
CC1=NC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C(C)O1	REAL250004782579	0	33	-1.0	-51.68	289.61	-4.00	-55.68
O=C(CCCC1CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782580	0	37	-1.0	-45.81	309.36	0.75	-45.06
CC(C)(CC(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004782581	0	40	-1.0	-44.29	311.65	0.79	-43.50
O=C([N-]S(=O)(=O)N1CCOCC1)C1(F)CCCCC1	REAL250004782582	0	37	-1.0	-46.39	301.66	0.12	-46.27
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=N1	REAL250004782583	0	31	-1.0	-50.88	289.19	-1.57	-52.45
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCCSC1	REAL250004782584	0	35	-1.0	-44.53	296.74	-0.09	-44.62
CC1CC1CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782585	0	34	-1.0	-46.42	287.06	-0.14	-46.56
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)N=N1	REAL250004782586	0	30	-1.0	-51.42	271.74	-3.80	-55.22
CN1C=NC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782587	0	31	-1.0	-49.21	271.51	-0.45	-49.66
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCOCC2)C=N1	REAL250004782588	0	36	-1.0	-47.72	311.21	-0.56	-48.28
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782589	0	35	-1.0	-45.85	298.64	-0.08	-45.93
COCCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782590	0	40	-1.0	-49.29	323.08	-1.61	-50.90
O=C([N-]S(=O)(=O)N1CCOCC1)C1(F)CCOC1	REAL250004782591	0	32	-1.0	-44.50	274.28	-3.04	-47.54
O=C([N-]S(=O)(=O)N1CCOCC1)C1(CCF)CC1	REAL250004782592	0	34	-1.0	-46.14	294.24	-0.25	-46.39
CC(C)(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004782593	0	37	-1.0	-47.94	298.69	0.07	-47.87
CC1(CC(=O)[N-]S(=O)(=O)N2CCOCC2)CCCC1	REAL250004782594	0	40	-1.0	-45.71	312.45	0.74	-44.97
N#CCCCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782595	0	37	-1.0	-50.92	320.10	0.48	-50.44
CCOC1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782596	0	38	-1.0	-46.56	316.69	-1.11	-47.67
CC1CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782597	0	38	-1.0	-49.32	308.97	0.86	-48.46
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)N=N1	REAL250004782598	0	32	-1.0	-51.79	284.90	-2.35	-54.14
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004782599	0	36	-1.0	-51.44	292.77	-1.92	-53.36
CC(C)CCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782600	0	42	-1.0	-45.47	338.31	1.25	-44.22
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCCO1	REAL250004782601	0	38	-1.0	-47.15	302.41	-1.43	-48.58
CC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CCC1	REAL250004782602	0	37	-1.0	-46.88	301.40	0.29	-46.59
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782603	0	40	-1.0	-49.41	320.44	-0.23	-49.64
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782604	0	34	-1.0	-57.22	294.69	-1.63	-58.85
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782605	0	42	-1.0	-45.93	327.70	1.56	-44.37
CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)N(C)N=C1	REAL250004782606	0	34	-1.0	-45.61	289.69	-1.12	-46.73
COCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782607	0	40	-1.0	-45.06	319.54	-1.26	-46.32
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCC(F)CC1	REAL250004782608	0	37	-1.0	-50.14	301.70	0.22	-49.92
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=N1	REAL250004782609	0	36	-1.0	-54.49	309.83	-0.44	-54.93
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)N=C1C	REAL250004782610	0	36	-1.0	-54.67	306.87	-0.70	-55.37
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782611	0	34	-1.0	-45.05	295.82	-0.12	-45.17
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004782612	0	30	-1.0	-42.02	274.23	-1.22	-43.24
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC2C=CC1C2	REAL250004782613	0	36	-1.0	-48.13	291.47	0.39	-47.74
COC(CC(C)C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782614	0	40	-1.0	-47.74	327.61	-0.14	-47.88
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCC2CC2C1	REAL250004782615	0	38	-1.0	-46.90	303.38	0.85	-46.05
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC12CC2	REAL250004782616	0	32	-1.0	-48.21	277.72	-0.10	-48.31
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1(F)F	REAL250004782617	0	31	-1.0	-46.52	275.87	-0.71	-47.23
O=C([N-]S(=O)(=O)N1CCOCC1)C(F)=C1CCC1	REAL250004782618	0	32	-1.0	-47.57	280.23	-0.29	-47.86
CC1CCCCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782619	0	40	-1.0	-46.43	306.61	0.59	-45.84
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCCC(F)C1	REAL250004782620	0	37	-1.0	-47.29	303.28	0.26	-47.03
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1F	REAL250004782621	0	31	-1.0	-51.88	269.65	-0.80	-52.68
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782622	0	37	-1.0	-45.94	300.02	-0.23	-46.17
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC2(CCC2)C1	REAL250004782623	0	38	-1.0	-47.46	310.34	0.78	-46.68
CCN1C=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=N1	REAL250004782624	0	34	-1.0	-57.21	297.55	-1.46	-58.67
O=C([N-]S(=O)(=O)N1CCOCC1)C1(F)CC1	REAL250004782625	0	28	-1.0	-45.31	251.93	-1.52	-46.83
O=C(C=CC1CCCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782626	0	38	-1.0	-47.95	314.09	0.92	-47.03
COC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782627	0	32	-1.0	-46.05	275.36	-2.34	-48.39
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCC(=O)C1	REAL250004782628	0	33	-1.0	-44.34	281.77	-1.37	-45.71
COCC1(CC(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782629	0	38	-1.0	-48.36	317.54	-1.13	-49.49
CN1C=CC(CC(=O)[N-]S(=O)(=O)N2CCOCC2)=N1	REAL250004782630	0	34	-1.0	-55.53	296.79	-1.60	-57.13
O=C([N-]S(=O)(=O)N1CCOCC1)C1(CF)CCC1	REAL250004782631	0	34	-1.0	-50.37	285.34	-0.16	-50.53
COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)O1	REAL250004782632	0	32	-1.0	-47.64	287.79	-1.60	-49.24
N#CCCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782633	0	34	-1.0	-46.63	298.60	-0.30	-46.93
O=C([N-]S(=O)(=O)N1CCOCC1)C1(CF)CC1	REAL250004782634	0	31	-1.0	-43.73	269.69	-0.83	-44.56
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782635	0	40	-1.0	-47.03	317.76	0.80	-46.23
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1C[C@H]1C1CCC1	REAL250004782636	0	38	-1.0	-48.56	314.98	1.17	-47.39
O=C([N-]S(=O)(=O)N1CCOCC1)[C@]12C[C@H]1COC2	REAL250004782637	0	33	-1.0	-45.50	281.50	-2.32	-47.82
CCCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782638	0	39	-1.0	-47.73	310.90	0.08	-47.65
CC(=CC(=O)[N-]S(=O)(=O)N1CCOCC1)C(C)(C)C	REAL250004782639	0	40	-1.0	-48.22	318.34	0.60	-47.62
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC2CC2C1	REAL250004782640	0	35	-1.0	-47.20	289.06	0.26	-46.94
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCCC2CC21	REAL250004782641	0	38	-1.0	-48.41	303.44	0.76	-47.65
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)N1CCOCC1	REAL250004782642	0	34	-1.0	-46.87	299.91	0.12	-46.75
CC1=C(CC(=O)[N-]S(=O)(=O)N2CCOCC2)OC=C1	REAL250004782643	0	34	-1.0	-48.77	296.08	-0.60	-49.37
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782644	0	39	-1.0	-45.29	321.71	0.44	-44.85
CC1(C)CCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782645	0	37	-1.0	-48.58	298.22	-0.13	-48.71
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782646	0	38	-1.0	-51.21	305.10	-0.12	-51.33
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782647	0	34	-1.0	-43.95	295.38	-0.09	-44.04
O=C(COCC(F)F)[N-]S(=O)(=O)N1CCOCC1	REAL250004782648	0	31	-1.0	-53.70	282.34	-1.71	-55.41
CCCC=CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782649	0	34	-1.0	-47.73	290.92	-0.21	-47.94
O=C([N-]S(=O)(=O)N1CCOCC1)C1=NC=CC=C1F	REAL250004782650	0	30	-1.0	-57.11	272.78	-1.79	-58.90
CC1=COC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782651	0	31	-1.0	-50.37	273.98	-1.39	-51.76
COCC(OC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782652	0	35	-1.0	-46.81	298.20	-2.83	-49.64
CCCC(OCC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782653	0	40	-1.0	-49.37	327.52	0.10	-49.27
COC1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782654	0	35	-1.0	-46.64	294.85	-2.09	-48.73
CCOC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004782655	0	38	-1.0	-48.60	318.88	0.43	-48.17
CC(CF)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782656	0	30	-1.0	-41.28	261.28	-1.58	-42.86
O=C(CC1=CSC=N1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782657	0	30	-1.0	-51.02	278.27	-2.21	-53.23
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1COC(=O)N1	REAL250004782658	0	30	-1.0	-45.41	267.17	-5.77	-51.18
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782659	0	34	-1.0	-46.66	295.62	0.17	-46.49
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782659	1	35	0.0	-44.14	299.05	0.68	-43.46
CCOC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004782660	0	38	-1.0	-47.44	311.02	-1.13	-48.57
COC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CCC1	REAL250004782661	0	38	-1.0	-48.42	313.79	-0.05	-48.47
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004782662	0	33	-1.0	-47.21	280.91	-2.19	-49.40
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004782663	0	35	-1.0	-47.25	289.01	0.25	-47.00
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC2(CC2)C1	REAL250004782664	0	35	-1.0	-47.15	293.84	0.32	-46.83
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782665	0	34	-1.0	-49.87	296.74	-1.47	-51.34
CCOC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C(C)C	REAL250004782666	0	40	-1.0	-48.80	328.82	0.09	-48.71
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782667	0	37	-1.0	-44.24	305.98	-2.60	-46.84
CC1=NOC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782668	0	30	-1.0	-44.15	268.85	-2.02	-46.17
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782669	0	33	-1.0	-44.54	290.35	-1.29	-45.83
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782670	0	37	-1.0	-44.31	307.35	-3.23	-47.54
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1CCC(=O)O1	REAL250004782671	0	31	-1.0	-48.07	272.44	-1.08	-49.15
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782672	0	33	-1.0	-45.55	286.92	-3.10	-48.65
O=C([N-]S(=O)(=O)N1CCOCC1)C12CC1CCCC2	REAL250004782673	0	38	-1.0	-49.79	304.11	0.77	-49.02
O=C([N-]S(=O)(=O)N1CCOCC1)C1(C(F)F)CCC1	REAL250004782674	0	34	-1.0	-52.31	291.71	-0.04	-52.35
CCOC(C)(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782675	0	37	-1.0	-50.23	303.05	-0.91	-51.14
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC(C2CC2)C1	REAL250004782676	0	38	-1.0	-48.43	313.71	1.09	-47.34
O=C([N-]S(=O)(=O)N1CCOCC1)C1(F)CCOCC1	REAL250004782677	0	35	-1.0	-45.11	292.98	-2.23	-47.34
CC1C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1C1CC1	REAL250004782678	0	38	-1.0	-48.88	314.33	1.14	-47.74
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCCC12CC2	REAL250004782679	0	38	-1.0	-49.10	308.43	0.70	-48.40
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782680	0	37	-1.0	-44.23	306.46	-0.63	-44.86
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CC=CN=N1	REAL250004782681	0	29	-1.0	-51.44	263.26	-2.96	-54.40
CC1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C(C)O1	REAL250004782682	0	38	-1.0	-47.23	306.70	-1.62	-48.85
COCC=CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782683	0	32	-1.0	-48.85	281.69	-2.71	-51.56
N#CC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=CO1	REAL250004782684	0	29	-1.0	-43.09	275.93	-1.56	-44.65
CC1=CON=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782685	0	30	-1.0	-52.21	268.09	-2.19	-54.40
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782686	0	38	-1.0	-48.39	317.62	1.27	-47.12
CN1N=NC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=N1	REAL250004782687	0	29	-1.0	-49.85	266.06	-4.39	-54.24
CC1=NC=C(CC(=O)[N-]S(=O)(=O)N2CCOCC2)O1	REAL250004782688	0	33	-1.0	-49.00	292.17	-3.78	-52.78
CC1=COC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782689	0	31	-1.0	-50.31	276.70	-1.38	-51.69
O=C(CC1CCNC1=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782690	0	35	-1.0	-60.53	293.49	-2.67	-63.20
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782691	0	34	-1.0	-47.59	291.29	-4.60	-52.19
CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)NC=N1	REAL250004782692	0	31	-1.0	-47.86	271.51	-2.01	-49.87
CCCC(CC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782693	0	39	-1.0	-46.57	312.35	0.44	-46.13
O=C([N-]S(=O)(=O)N1CCOCC1)C1C2(CC2)C12CC2	REAL250004782694	0	36	-1.0	-49.90	310.21	1.38	-48.52
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCC=CCC1	REAL250004782695	0	38	-1.0	-46.63	302.93	0.69	-45.94
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC(F)(F)C1	REAL250004782696	0	34	-1.0	-48.63	291.36	-0.35	-48.98
C[C@@]1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC(=O)N1	REAL250004782697	0	35	-1.0	-45.57	295.90	-3.86	-49.43
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782698	0	38	-1.0	-46.53	319.37	1.43	-45.10
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782699	0	37	-1.0	-44.02	296.60	-0.08	-44.10
O=C(COC1CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782700	0	32	-1.0	-49.12	279.70	-1.24	-50.36
CC1COC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782701	0	35	-1.0	-50.37	291.38	-1.14	-51.51
C=C1CCC(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782702	0	38	-1.0	-46.53	309.30	0.63	-45.90
CC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CCCO1	REAL250004782703	0	38	-1.0	-44.88	307.79	-1.46	-46.34
O=C([N-]S(=O)(=O)N1CCOCC1)C1(C2CC2)CCC1	REAL250004782704	0	38	-1.0	-48.77	304.16	1.12	-47.65
O=C([N-]S(=O)(=O)N1CCOCC1)C1(C2CC2)CC1	REAL250004782705	0	35	-1.0	-47.96	289.43	0.63	-47.33
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782706	0	34	-1.0	-53.63	300.52	-0.91	-54.54
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782707	0	38	-1.0	-47.97	306.29	0.60	-47.37
C#CCSCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782708	0	30	-1.0	-48.14	285.06	-0.52	-48.66
O=C([N-]S(=O)(=O)N1CCOCC1)C1=NC=CC=N1	REAL250004782709	0	29	-1.0	-56.81	263.19	-2.66	-59.47
O=C([N-]S(=O)(=O)N1CCOCC1)C1C2CCC(=O)C21	REAL250004782710	0	34	-1.0	-49.22	291.21	-0.63	-49.85
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782711	0	38	-1.0	-52.60	314.18	-0.75	-53.35
O=C(CC1=CON=C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782712	0	30	-1.0	-45.46	269.74	-1.97	-47.43
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782713	0	32	-1.0	-44.03	285.69	-2.21	-46.24
O=C([N-]S(=O)(=O)N1CCOCC1)[C@]12C[C@H]1CCC2	REAL250004782714	0	35	-1.0	-49.78	290.73	0.21	-49.57
O=C(CC1CC=CCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782715	0	38	-1.0	-46.74	306.70	0.82	-45.92
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=CCC1	REAL250004782716	0	35	-1.0	-47.07	290.16	-0.05	-47.12
CCCCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782717	0	40	-1.0	-49.69	330.38	1.25	-48.44
CC1=CC(CC(=O)[N-]S(=O)(=O)N2CCOCC2)=NO1	REAL250004782718	0	33	-1.0	-53.60	290.94	-1.19	-54.79
CC1=NOC(CC(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782719	0	33	-1.0	-47.40	291.69	-1.20	-48.60
C=CC(CC)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782720	0	37	-1.0	-44.88	306.29	0.23	-44.65
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782721	0	38	-1.0	-46.15	310.21	-1.45	-47.60
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782722	0	35	-1.0	-46.93	293.97	-2.35	-49.28
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CC=C(F)O1	REAL250004782723	0	28	-1.0	-44.23	261.24	-1.95	-46.18
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCCCC1F	REAL250004782724	0	37	-1.0	-49.61	302.13	0.27	-49.34
CC1=CN=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C(C)=C1	REAL250004782725	0	36	-1.0	-52.91	305.71	-0.56	-53.47
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC=CC1	REAL250004782726	0	35	-1.0	-46.99	289.72	-0.04	-47.03
CC(C)C1(C(=O)[N-]S(=O)(=O)N2CCOCC2)COC1	REAL250004782727	0	38	-1.0	-46.90	304.89	-1.86	-48.76
CC1=CN=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=C1C	REAL250004782728	0	36	-1.0	-54.31	306.95	-0.68	-54.99
CN1C=C(CC(=O)[N-]S(=O)(=O)N2CCOCC2)N=N1	REAL250004782729	0	33	-1.0	-58.77	290.80	-2.82	-61.59
C[C@@H](C(=O)[N-]S(=O)(=O)N1CCOCC1)N1C=NN=N1	REAL250004782730	0	32	-1.0	-38.52	281.00	-2.71	-41.23
CNC(=O)CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782731	0	34	-1.0	-47.09	294.36	-4.05	-51.14
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004782732	0	36	-1.0	-47.71	296.78	-1.52	-49.23
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782733	0	40	-1.0	-46.10	327.22	1.13	-44.97
COC1CCCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782734	0	38	-1.0	-52.38	309.96	-1.35	-53.73
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC2CCCC21	REAL250004782735	0	38	-1.0	-47.62	299.25	0.65	-46.97
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CCCOCC1	REAL250004782736	0	36	-1.0	-48.51	295.28	-1.46	-49.97
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782737	0	34	-1.0	-48.75	299.57	-0.63	-49.38
CC1(CCC(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782738	0	37	-1.0	-45.96	304.21	0.34	-45.62
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCC1F	REAL250004782739	0	31	-1.0	-45.55	268.12	-1.00	-46.55
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782740	0	35	-1.0	-49.26	304.70	1.14	-48.12
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782741	0	33	-1.0	-46.41	291.58	-1.38	-47.79
COC1(CC(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782742	0	35	-1.0	-47.88	294.88	-2.07	-49.95
CC1=NSC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782743	0	30	-1.0	-44.70	280.11	-1.86	-46.56
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1C[C@H]1CF	REAL250004782744	0	31	-1.0	-48.09	273.24	-0.77	-48.86
CC(C)(CF)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782745	0	33	-1.0	-41.72	280.18	-1.08	-42.80
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC=CCO1	REAL250004782746	0	33	-1.0	-49.48	280.83	-1.10	-50.58
O=C(CC1CC(F)C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782747	0	34	-1.0	-44.85	289.30	-0.20	-45.05
C=C(C)CCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782748	0	37	-1.0	-45.78	312.17	0.42	-45.36
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782749	0	29	-1.0	-42.39	266.27	-1.15	-43.54
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782750	0	37	-1.0	-47.31	312.78	-2.09	-49.40
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)N1CCOCC1	REAL250004782751	0	32	-1.0	-47.90	285.35	-1.19	-49.09
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782752	0	29	-1.0	-54.65	262.23	-1.27	-55.92
C=C(C)CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782753	0	34	-1.0	-45.49	290.67	-0.38	-45.87
CCC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C(C)C	REAL250004782754	0	39	-1.0	-45.44	305.82	0.79	-44.65
N#CC1=CN(CC(=O)[N-]S(=O)(=O)N2CCOCC2)N=C1	REAL250004782755	0	32	-1.0	-48.81	296.24	-1.48	-50.29
CC(=CC(=O)[N-]S(=O)(=O)N1CCOCC1)C(C)C	REAL250004782756	0	37	-1.0	-47.71	302.74	0.21	-47.50
O=C(CCC1=CON=C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782757	0	33	-1.0	-44.90	291.14	-1.17	-46.07
O=C([N-]S(=O)(=O)N1CCOCC1)C1C2CCOCC21	REAL250004782758	0	36	-1.0	-48.76	298.61	-1.44	-50.20
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782759	0	35	-1.0	-44.37	290.29	-2.11	-46.48
CC(C(=O)[N-]S(=O)(=O)N1CCOCC1)=C1CC1	REAL250004782760	0	32	-1.0	-49.51	279.65	-0.03	-49.54
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)OC=N1	REAL250004782761	0	33	-1.0	-47.72	288.98	-4.02	-51.74
CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)N=CS1	REAL250004782762	0	30	-1.0	-52.17	275.14	-2.37	-54.54
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782763	0	40	-1.0	-49.10	315.65	0.41	-48.69
CSC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C(C)C	REAL250004782764	0	37	-1.0	-45.51	314.97	-0.10	-45.61
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC(F)C1	REAL250004782765	0	31	-1.0	-44.26	268.06	-0.98	-45.24
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=CC(C)=N1	REAL250004782766	0	36	-1.0	-47.57	310.10	-0.51	-48.08
CCC(F)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782767	0	30	-1.0	-44.56	262.72	-1.56	-46.12
CC1CC(C)(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782768	0	37	-1.0	-48.46	300.98	0.10	-48.36
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782769	0	35	-1.0	-55.75	299.50	-0.74	-56.49
C#CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCC1	REAL250004782770	0	36	-1.0	-48.70	303.72	0.46	-48.24
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC(C#N)C1	REAL250004782771	0	35	-1.0	-50.64	300.55	-0.19	-50.83
CCC(CCOC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782772	0	40	-1.0	-47.33	322.95	-0.75	-48.08
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782773	0	34	-1.0	-47.40	295.02	-1.86	-49.26
CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCO1	REAL250004782774	0	33	-1.0	-47.84	280.58	-1.68	-49.52
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782775	0	35	-1.0	-51.37	297.42	0.85	-50.52
NC(=O)CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782776	0	31	-1.0	-46.71	272.43	-5.54	-52.25
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782777	0	35	-1.0	-47.61	294.72	-3.97	-51.58
N#CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC12CCC2	REAL250004782778	0	36	-1.0	-45.03	312.38	0.60	-44.43
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC1F	REAL250004782779	0	28	-1.0	-51.03	249.96	-1.47	-52.50
O=C(CN1N=CN=N1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782780	0	29	-1.0	-47.23	265.08	-3.20	-50.43
CC(C)=CCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782781	0	37	-1.0	-45.81	308.45	0.40	-45.41
CC(=O)OCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782782	0	36	-1.0	-47.80	313.28	-0.63	-48.43
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC(=O)C1	REAL250004782783	0	36	-1.0	-43.16	299.83	-0.89	-44.05
CCCC(CC)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782784	0	42	-1.0	-46.10	326.80	0.95	-45.15
O=C([N-]S(=O)(=O)N1CCOCC1)C1C(F)(F)C12CC2	REAL250004782785	0	32	-1.0	-46.69	290.72	0.04	-46.65
O=C(C=CC1CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782786	0	32	-1.0	-48.15	280.31	-0.17	-48.32
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782787	0	33	-1.0	-47.32	285.90	-4.93	-52.25
CN1N=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=C1F	REAL250004782788	0	31	-1.0	-49.21	282.05	-2.36	-51.57
CC1(C)C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1(F)F	REAL250004782789	0	34	-1.0	-45.18	291.81	-0.27	-45.45
O=C([N-]S(=O)(=O)N1CCOCC1)C(F)CC1CC1	REAL250004782790	0	34	-1.0	-44.88	294.63	0.00	-44.88
O=C([N-]S(=O)(=O)N1CCOCC1)C1COC(=O)N1	REAL250004782791	0	30	-1.0	-45.40	267.18	-5.77	-51.17
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1COC(=O)N1	REAL250004782792	0	30	-1.0	-45.42	267.18	-5.79	-51.21
CCC(CC(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004782793	0	40	-1.0	-46.17	322.51	1.14	-45.03
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782794	0	35	-1.0	-49.27	296.10	0.54	-48.73
O=C(CCOC1CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782795	0	35	-1.0	-44.00	300.64	-1.55	-45.55
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782796	0	33	-1.0	-48.20	297.05	-0.58	-48.78
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782797	0	33	-1.0	-44.77	292.75	-4.20	-48.97
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC(F)C1	REAL250004782798	0	34	-1.0	-48.47	286.66	-0.45	-48.92
CC1CCC(C)(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782799	0	40	-1.0	-48.70	317.33	0.65	-48.05
CCSC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782800	0	34	-1.0	-48.21	297.83	-0.48	-48.69
O=C(CC1COCCO1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782801	0	36	-1.0	-50.00	299.74	-2.38	-52.38
CCC1(C)CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782802	0	40	-1.0	-47.44	318.94	0.64	-46.80
CC(CC(=O)[N-]S(=O)(=O)N1CCOCC1)C(F)F	REAL250004782803	0	33	-1.0	-43.97	284.23	-0.76	-44.73
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C(C)C=N1	REAL250004782804	0	36	-1.0	-46.24	305.34	-0.48	-46.72
CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=NS1	REAL250004782805	0	30	-1.0	-43.28	275.53	-1.56	-44.84
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782806	0	33	-1.0	-49.56	296.92	-2.23	-51.79
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782807	0	34	-1.0	-48.72	302.18	-1.71	-50.43
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=N1	REAL250004782808	0	32	-1.0	-64.03	296.97	-1.72	-65.75
CCN1C=NC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=N1	REAL250004782809	0	33	-1.0	-59.70	292.54	-0.85	-60.55
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782810	0	32	-1.0	-45.64	292.49	-1.22	-46.86
CC(C)CC(F)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782811	0	36	-1.0	-44.88	301.42	-0.28	-45.16
C=C(Cl)CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782812	0	31	-1.0	-44.00	286.08	-0.51	-44.51
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782813	0	40	-1.0	-46.87	318.91	0.91	-45.96
O=C(CCCC1CCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782814	0	40	-1.0	-45.94	325.98	1.26	-44.68
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782815	0	40	0.0	-52.88	315.88	-0.05	-52.93
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782815	1	40	0.0	-41.56	309.65	0.17	-41.39
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782816	0	40	-1.0	-44.27	317.10	0.63	-43.64
CCC(CC(=O)[N-]S(=O)(=O)N1CCOCC1)OC	REAL250004782817	0	37	-1.0	-47.25	303.50	-1.20	-48.45
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782818	0	36	-1.0	-51.19	301.98	-1.01	-52.20
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782819	0	37	-1.0	-48.17	307.13	0.41	-47.76
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N2CCOCC2)=N1	REAL250004782820	0	36	-1.0	-53.69	305.87	-0.59	-54.28
CC12CC(C(=O)[N-]S(=O)(=O)N3CCOCC3)(C1)CO2	REAL250004782821	0	36	-1.0	-45.79	300.96	-1.96	-47.75
O=C([N-]S(=O)(=O)N1CCOCC1)C12CC(C1)CO2	REAL250004782822	0	33	-1.0	-49.97	278.90	-2.43	-52.40
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1CC=CCC1	REAL250004782823	0	35	-1.0	-46.69	288.76	0.07	-46.62
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782824	0	33	-1.0	-46.67	285.38	-1.22	-47.89
CC(C)C1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782825	0	40	-1.0	-48.39	322.68	0.87	-47.52
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782826	0	32	-1.0	-45.27	284.40	-1.36	-46.63
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782827	0	34	-1.0	-40.04	292.22	-0.97	-41.01
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782828	0	35	-1.0	-49.26	304.70	1.14	-48.12
CC12CC(C(=O)[N-]S(=O)(=O)N3CCOCC3)(C1)OC2	REAL250004782829	0	36	-1.0	-50.02	300.70	-1.91	-51.93
CC1(F)CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782830	0	34	-1.0	-44.15	288.91	-0.39	-44.54
CCSCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782831	0	31	-1.0	-47.00	279.28	-1.04	-48.04
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCOCC2)O1	REAL250004782832	0	35	-1.0	-50.84	292.03	-1.04	-51.88
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782833	0	33	-1.0	-51.98	299.64	1.23	-50.75
O=C([N-]S(=O)(=O)N1CCOCC1)C12CCC(CO1)C2	REAL250004782834	0	36	-1.0	-50.58	295.10	-1.85	-52.43
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC2(CC2F)C1	REAL250004782835	0	35	-1.0	-47.46	300.60	0.41	-47.05
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782836	0	35	-1.0	-44.00	300.63	-0.17	-44.17
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782837	0	38	-1.0	-46.70	306.61	0.83	-45.87
CC1=CCC(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004782838	0	38	-1.0	-46.74	309.31	0.70	-46.04
CC[C@H](CC(=O)[N-]S(=O)(=O)N1CCOCC1)C(C)C	REAL250004782839	0	42	-1.0	-46.27	318.19	0.56	-45.71
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)N1CCOCC1	REAL250004782840	0	35	-1.0	-47.54	288.35	0.36	-47.18
O=C(C=CC1CCCO1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782841	0	36	-1.0	-49.70	304.92	-1.50	-51.20
CCC=CC=CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782842	0	35	-1.0	-48.22	304.60	0.45	-47.77
O=C(CC1CC=CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782843	0	35	-1.0	-46.73	290.79	0.17	-46.56
O=C(CCCCCF)[N-]S(=O)(=O)N1CCOCC1	REAL250004782844	0	36	-1.0	-46.79	305.83	0.10	-46.69
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC(=O)CO1	REAL250004782845	0	31	-1.0	-47.32	273.65	-2.71	-50.03
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782846	0	32	-1.0	-48.13	285.62	-2.95	-51.08
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782847	0	33	-1.0	-47.64	289.14	-3.05	-50.69
O=C([N-]S(=O)(=O)N1CCOCC1)[C@]12C[C@H]1[C@H](F)C2	REAL250004782848	0	32	-1.0	-50.46	280.33	-0.29	-50.75
O=C([N-]S(=O)(=O)N1CCOCC1)C1=NC=C(F)C=N1	REAL250004782849	0	29	-1.0	-49.38	270.28	-2.60	-51.98
CC1=NN(CC(=O)[N-]S(=O)(=O)N2CCOCC2)N=N1	REAL250004782850	0	32	-1.0	-48.41	287.07	-3.33	-51.74
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782851	0	38	-1.0	-47.03	306.62	0.96	-46.07
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CCCOC1	REAL250004782852	0	33	-1.0	-48.03	279.47	-2.16	-50.19
C=CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004782853	0	35	-1.0	-47.68	291.20	-0.13	-47.81
O=C([N-]S(=O)(=O)N1CCOCC1)C12CCC(C1)OC2	REAL250004782854	0	36	-1.0	-46.33	294.75	-1.95	-48.28
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)N3CCOCC3)C[C@H]12	REAL250004782855	0	35	-1.0	-49.25	293.35	0.20	-49.05
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782856	0	34	-1.0	-47.13	299.74	-0.60	-47.73
O=C([N-]S(=O)(=O)N1CCOCC1)C1COC(=O)O1	REAL250004782857	0	29	-1.0	-46.85	263.35	-1.93	-48.78
CC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CCOC1	REAL250004782858	0	38	-1.0	-45.85	308.12	-1.73	-47.58
CO[C@H](C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782859	0	31	-1.0	-48.42	267.69	-2.27	-50.69
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004782860	0	35	-1.0	-47.73	287.77	0.17	-47.56
CC1=CC=NC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004782861	0	33	-1.0	-53.82	289.72	-1.21	-55.03
CC1CCOC1CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782862	0	38	-1.0	-51.61	305.21	-0.92	-52.53
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=NN1C	REAL250004782863	0	34	-1.0	-57.84	294.91	-1.82	-59.66
CCCOCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782864	0	40	-1.0	-47.03	333.27	-0.76	-47.79
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CCOCC3)C[C@@H]12	REAL250004782865	0	36	-1.0	-52.88	307.12	-1.40	-54.28
CC1(CC(=O)[N-]S(=O)(=O)N2CCOCC2)CCCO1	REAL250004782866	0	38	-1.0	-50.72	305.91	-0.57	-51.29
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782867	0	38	-1.0	-46.77	315.03	1.09	-45.68
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782868	0	42	-1.0	-46.75	330.30	0.85	-45.90
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1CC1(F)F	REAL250004782869	0	28	-1.0	-45.96	256.11	-1.37	-47.33
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1CC1(F)F	REAL250004782870	0	28	-1.0	-45.99	256.76	-1.37	-47.36
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CCOCC3)C[C@@H]12	REAL250004782871	0	35	-1.0	-49.77	294.68	0.26	-49.51
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1CCC(=O)O1	REAL250004782872	0	31	-1.0	-52.67	273.07	-1.11	-53.78
O=C([N-]S(=O)(=O)N1CCOCC1)C(F)C1CCC1	REAL250004782873	0	34	-1.0	-45.38	287.00	-0.31	-45.69
O=C([N-]S(=O)(=O)N1CCOCC1)C(F)C1CCOC1	REAL250004782874	0	35	-1.0	-45.45	293.26	-2.21	-47.66
O=C([N-]S(=O)(=O)N1CCOCC1)C12CC(C1)OC2	REAL250004782875	0	33	-1.0	-45.70	279.12	-2.58	-48.28
C[C@H]1C(C(=O)[N-]S(=O)(=O)N2CCOCC2)[C@H]1C	REAL250004782876	0	34	-1.0	-48.59	286.14	-0.26	-48.85
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782877	0	34	-1.0	-46.13	298.74	-0.04	-46.17
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782878	0	35	-1.0	-48.99	286.95	-2.43	-51.42
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CC=C2CCC2=C1	REAL250004782879	0	35	-1.0	-52.81	300.06	1.41	-51.40
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1C[C@@H]1C(F)F	REAL250004782880	0	31	-1.0	-45.62	272.24	-0.61	-46.23
N#CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC(=O)C1	REAL250004782881	0	31	-1.0	-39.73	283.66	-1.84	-41.57
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782882	0	37	-1.0	-47.62	310.77	-0.30	-47.92
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782883	0	36	-1.0	-49.58	301.33	-0.62	-50.20
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=CCCC1	REAL250004782884	0	38	-1.0	-47.37	305.03	0.55	-46.82
O=C([N-]S(=O)(=O)N1CCOCC1)C1(C2CCC2)CC1	REAL250004782885	0	38	-1.0	-49.99	307.14	0.95	-49.04
CC(C)(F)CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782886	0	36	-1.0	-45.65	300.25	-0.28	-45.93
O=C(CN1C=NC=N1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782887	0	30	-1.0	-51.29	269.77	-0.50	-51.79
COCC(C)(O)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782888	0	38	-1.0	-49.57	314.04	-3.87	-53.44
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004782889	0	40	0.0	-55.40	320.00	0.11	-55.29
N#CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC2CC2C1	REAL250004782890	0	36	-1.0	-43.45	301.97	0.04	-43.41
C#CCOCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782891	0	30	-1.0	-50.21	275.11	-1.49	-51.70
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004782892	0	30	-1.0	-49.07	268.13	-0.41	-49.48
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1CC(=O)N1	REAL250004782893	0	29	-1.0	-45.44	259.15	-5.77	-51.21
O=C([N-]S(=O)(=O)N1CCOCC1)C1=COC(Cl)=C1	REAL250004782894	0	28	-1.0	-45.12	272.18	-1.46	-46.58
O=C([N-]S(=O)(=O)N1CCOCC1)C1C2C3CC1CC32	REAL250004782895	0	36	-1.0	-49.48	292.32	0.57	-48.91
O=C(C=CC1CCC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004782896	0	35	-1.0	-48.17	296.75	0.36	-47.81
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=CN1C	REAL250004782897	0	35	-1.0	-57.45	300.74	0.02	-57.43
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)O1	REAL250004782898	0	30	-1.0	-47.68	271.51	-4.62	-52.30
CCCCCCOCC(=O)[N-]S(=O)(=O)CCOC	REAL250004782899	0	40	-1.0	-47.67	342.57	1.50	-46.17
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)S1	REAL250004782900	0	29	-1.0	-46.96	288.58	-3.66	-50.62
CCC1=CC=C(CCC(=O)[N-]S(=O)(=O)CCOC)C=C1	REAL250004782901	0	40	-1.0	-45.53	346.30	3.36	-42.17
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004782902	0	25	-1.0	-44.71	259.11	-0.96	-45.67
COCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004782903	0	32	-1.0	-51.88	295.64	-0.53	-52.41
COCCS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004782904	0	31	-1.0	-44.54	293.40	0.85	-43.69
COCCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004782905	0	32	-1.0	-46.39	275.23	-1.74	-48.13
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004782906	0	28	-1.0	-43.46	272.33	0.65	-42.81
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(F)=C1	REAL250004782907	0	32	-1.0	-48.46	295.26	-0.08	-48.54
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004782908	0	31	-1.0	-50.12	290.91	0.80	-49.32
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004782909	0	32	-1.0	-49.75	296.50	0.63	-49.12
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004782910	0	29	-1.0	-48.28	280.48	0.92	-47.36
COCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004782911	0	31	-1.0	-45.37	288.43	1.18	-44.19
COCCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004782912	0	37	-1.0	-45.94	301.86	1.36	-44.58
COCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004782913	0	31	-1.0	-47.19	295.92	1.54	-45.65
COCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1	REAL250004782914	0	35	-1.0	-49.01	312.34	1.58	-47.43
COCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004782915	0	28	-1.0	-42.62	272.46	0.67	-41.95
COCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC	REAL250004782916	0	35	-1.0	-50.57	310.33	0.47	-50.10
COCCS(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004782917	0	35	-1.0	-58.98	313.77	2.13	-56.85
COCCS(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004782918	0	30	-1.0	-53.00	285.90	-1.52	-54.52
COCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004782919	0	31	-1.0	-48.77	289.61	0.92	-47.85
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CCOC)C=C1	REAL250004782920	0	38	-1.0	-48.44	334.82	3.07	-45.37
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004782921	0	34	-1.0	-46.92	303.42	1.79	-45.13
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004782922	0	31	-1.0	-47.12	286.33	1.24	-45.88
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(OC)=C1	REAL250004782923	0	35	-1.0	-50.01	309.17	0.57	-49.44
COCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1F	REAL250004782924	0	28	-1.0	-49.65	280.92	1.10	-48.55
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC)C=C1	REAL250004782925	0	40	-1.0	-49.62	345.52	3.53	-46.09
COCCS(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004782926	0	33	-1.0	-51.57	306.92	-1.14	-52.71
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004782927	0	31	-1.0	-44.96	286.74	-2.74	-47.70
COCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CN1C	REAL250004782928	0	34	-1.0	-47.18	308.87	0.94	-46.24
COCCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004782929	0	35	-1.0	-48.04	288.03	0.96	-47.08
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004782930	0	28	-1.0	-50.13	272.17	1.00	-49.13
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004782931	0	28	-1.0	-44.74	266.04	0.60	-44.14
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004782932	0	28	-1.0	-44.89	276.36	1.05	-43.84
COCCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004782933	0	28	-1.0	-45.39	272.24	0.23	-45.16
COCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004782934	0	33	-1.0	-55.02	301.75	0.79	-54.23
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004782935	0	40	-1.0	-49.69	335.75	2.85	-46.84
COCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004782936	0	30	-1.0	-41.22	287.82	1.20	-40.02
COCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004782937	0	28	-1.0	-48.25	267.73	0.10	-48.15
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004782938	0	28	-1.0	-49.26	272.62	0.25	-49.01
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004782939	0	28	-1.0	-47.87	276.37	1.04	-46.83
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004782940	0	29	-1.0	-49.37	274.59	-0.19	-49.56
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004782941	0	32	-1.0	-48.77	289.05	-0.15	-48.92
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004782942	0	28	-1.0	-54.46	264.20	0.59	-53.87
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004782943	0	34	-1.0	-45.71	303.41	1.92	-43.79
COCCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004782944	0	35	-1.0	-51.46	313.92	1.17	-50.29
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004782945	0	37	-1.0	-49.61	319.79	2.45	-47.16
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004782946	0	34	-1.0	-43.42	309.83	1.99	-41.43
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1F	REAL250004782947	0	32	-1.0	-52.34	293.59	-0.11	-52.45
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004782948	0	31	-1.0	-50.64	297.83	1.87	-48.77
COCCS(=O)(=O)[N-]C(=O)C1=CN2C=CC(C)=CC2=N1	REAL250004782949	0	34	-1.0	-58.35	309.64	1.51	-56.84
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(COC)=C1	REAL250004782950	0	35	-1.0	-52.19	314.70	0.25	-51.94
COCCS(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004782951	0	29	-1.0	-47.26	283.23	-0.65	-47.91
COCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004782952	0	29	-1.0	-47.60	280.77	0.91	-46.69
COCCS(=O)(=O)[N-]C(=O)C1C(C=C(C)C)C1(C)C	REAL250004782953	0	41	-1.0	-47.52	344.41	2.63	-44.89
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004782954	0	37	-1.0	-45.94	324.82	2.59	-43.35
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004782955	0	32	-1.0	-52.57	289.12	-0.17	-52.74
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1	REAL250004782956	0	35	-1.0	-46.65	311.52	0.41	-46.24
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004782957	0	31	-1.0	-48.34	285.66	-0.79	-49.13
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004782958	0	29	-1.0	-44.39	280.44	0.94	-43.45
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004782959	0	31	-1.0	-49.11	275.69	1.15	-47.96
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004782960	0	34	-1.0	-49.56	297.08	1.82	-47.74
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004782961	0	34	-1.0	-51.46	302.44	1.85	-49.61
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1	REAL250004782962	0	31	-1.0	-43.55	298.75	1.64	-41.91
COCCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004782963	0	37	-1.0	-45.29	308.62	1.54	-43.75
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC)C=C1	REAL250004782964	0	35	-1.0	-48.68	310.90	0.78	-47.90
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004782965	0	28	-1.0	-48.51	266.05	0.60	-47.91
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004782966	0	31	-1.0	-43.68	288.42	1.18	-42.50
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004782967	0	28	-1.0	-47.77	270.59	0.66	-47.11
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(C)=C1	REAL250004782968	0	37	-1.0	-47.85	320.43	2.32	-45.53
COCCS(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004782969	0	31	-1.0	-52.49	293.85	1.77	-50.72
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C#N	REAL250004782970	0	33	-1.0	-55.37	310.77	1.85	-53.52
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)C=C1C	REAL250004782971	0	40	-1.0	-45.95	340.16	3.06	-42.89
COCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1C	REAL250004782972	0	37	-1.0	-50.39	323.91	-0.09	-50.48
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004782973	0	31	-1.0	-49.62	279.59	-1.32	-50.94
COCCS(=O)(=O)[N-]C(=O)CCN1N=C(C)C=C1C	REAL250004782974	0	37	-1.0	-46.10	326.96	0.18	-45.92
COCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C(C)(C)C	REAL250004782975	0	40	-1.0	-43.98	339.97	-1.28	-45.26
COCCS(=O)(=O)[N-]C(=O)CCNC(=O)C(C)(C)C	REAL250004782976	0	40	-1.0	-51.75	341.54	-1.50	-53.25
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CCOC)=C1	REAL250004782977	0	34	-1.0	-44.06	305.65	-1.06	-45.12
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004782978	0	30	-1.0	-53.62	277.08	-0.75	-54.37
COCCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004782979	0	30	-1.0	-62.69	283.34	-0.63	-63.32
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC)C=C1	REAL250004782980	0	34	-1.0	-49.94	302.52	1.97	-47.97
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(OC)=C1	REAL250004782981	0	36	-1.0	-49.76	321.42	0.93	-48.83
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004782982	0	34	-1.0	-49.34	297.06	1.83	-47.51
COCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004782983	0	31	-1.0	-49.60	287.44	1.15	-48.45
COCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C	REAL250004782984	0	35	-1.0	-49.27	311.01	1.62	-47.65
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004782985	0	31	-1.0	-51.02	281.04	1.20	-49.82
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004782986	0	34	-1.0	-51.64	298.01	1.74	-49.90
COCCS(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004782987	0	31	-1.0	-44.73	295.66	-0.19	-44.92
COCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1	REAL250004782988	0	35	-1.0	-49.83	308.57	1.51	-48.32
COCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=C1	REAL250004782989	0	35	-1.0	-48.72	311.52	0.41	-48.31
COCCS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004782990	0	40	-1.0	-45.26	324.19	2.09	-43.17
COCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004782991	0	34	-1.0	-46.33	315.14	1.80	-44.53
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CCOC)S1	REAL250004782992	0	34	-1.0	-49.86	312.46	1.59	-48.27
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004782993	0	34	-1.0	-49.34	305.41	1.03	-48.31
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)CCOC)=C1	REAL250004782994	0	34	-1.0	-50.20	311.47	1.53	-48.67
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004782995	0	30	-1.0	-47.44	284.74	-1.11	-48.55
COCCS(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004782996	0	34	-1.0	-55.71	308.75	-1.43	-57.14
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)S1	REAL250004782997	0	30	-1.0	-46.47	294.66	0.05	-46.42
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004782998	0	28	-1.0	-48.03	280.91	1.11	-46.92
COCCS(=O)(=O)[N-]C(=O)C1CCCN(C(N)=O)C1	REAL250004782999	0	37	-1.0	-52.87	311.87	-3.09	-55.96
COCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004783000	0	31	-1.0	-49.15	282.28	0.02	-49.13
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004783001	0	35	-1.0	-49.16	309.48	2.16	-47.00
COCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C)=C1	REAL250004783002	0	35	-1.0	-49.46	312.34	1.58	-47.88
COCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C#N	REAL250004783003	0	33	-1.0	-56.26	311.16	1.31	-54.95
COCCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004783004	0	32	-1.0	-45.85	297.35	0.97	-44.88
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004783005	0	25	-1.0	-43.86	267.84	0.08	-43.78
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004783006	0	35	-1.0	-48.84	313.35	2.29	-46.55
COCCS(=O)(=O)[N-]C(=O)C1CCN(C(C)=O)CC1	REAL250004783007	0	38	-1.0	-51.37	319.51	-0.48	-51.85
COCCS(=O)(=O)[N-]C(=O)C1=CN2C(=N1)C=CC=C2C	REAL250004783008	0	34	-1.0	-58.97	308.95	1.35	-57.62
COCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004783009	0	34	-1.0	-46.86	298.77	1.60	-45.26
COCCS(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004783010	0	31	-1.0	-55.80	286.19	-0.26	-56.06
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004783011	0	35	-1.0	-51.68	305.20	2.44	-49.24
COCCS(=O)(=O)[N-]C(=O)CCC1=C(C)ON=C1C	REAL250004783012	0	36	-1.0	-44.12	320.54	0.68	-43.44
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)C=C1	REAL250004783013	0	35	-1.0	-50.18	314.70	0.26	-49.92
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004783014	0	32	-1.0	-51.29	294.12	-2.68	-53.97
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCCC2=C1	REAL250004783015	0	38	-1.0	-48.25	327.53	3.03	-45.22
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004783016	0	34	-1.0	-48.52	308.98	1.96	-46.56
COCCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004783017	0	26	-1.0	-48.45	265.88	-0.80	-49.25
COCCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004783018	0	38	-1.0	-47.93	316.03	3.33	-44.60
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004783019	0	31	-1.0	-50.76	289.11	0.82	-49.94
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004783020	0	38	-1.0	-51.43	322.35	3.02	-48.41
COCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004783021	0	37	-1.0	-45.29	316.86	2.33	-42.96
COCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004783022	0	32	-1.0	-50.39	296.71	1.48	-48.91
COCCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC=C2O1	REAL250004783023	0	34	-1.0	-51.53	306.87	1.46	-50.07
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004783024	0	35	-1.0	-48.83	313.34	2.30	-46.53
COCCS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004783025	0	29	-1.0	-41.94	271.50	-4.77	-46.71
CCSCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783026	0	31	-1.0	-43.33	288.21	0.26	-43.07
COCCS(=O)(=O)[N-]C(=O)CC1=CN2C=CC=CC2=N1	REAL250004783027	0	34	-1.0	-60.81	308.12	1.72	-59.09
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC)O1	REAL250004783028	0	31	-1.0	-50.13	285.46	0.04	-50.09
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004783029	0	32	-1.0	-60.53	294.14	-2.68	-63.21
COCCS(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004783030	0	35	-1.0	-46.73	300.71	-1.33	-48.06
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC)C=C1	REAL250004783031	0	36	-1.0	-48.21	323.81	1.36	-46.85
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783032	0	36	-1.0	-56.73	321.72	2.43	-54.30
COCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004783033	0	31	-1.0	-44.45	284.45	-0.69	-45.14
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1COC	REAL250004783034	0	35	-1.0	-48.49	307.51	0.39	-48.10
CCC1=C(C(=O)[N-]S(=O)(=O)CCOC)C=NN1C	REAL250004783035	0	34	-1.0	-50.16	301.92	-0.59	-50.75
CCCC1=C(C(=O)[N-]S(=O)(=O)CCOC)C=NN1C	REAL250004783036	0	37	-1.0	-50.52	323.42	0.19	-50.33
CCC1=NNC(C(=O)[N-]S(=O)(=O)CCOC)=C1	REAL250004783037	0	31	-1.0	-44.40	284.15	-1.84	-46.24
COCCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004783038	0	35	-1.0	-47.24	299.92	-0.77	-48.01
COCCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004783039	0	30	-1.0	-47.18	267.13	-2.59	-49.77
COCCS(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004783040	0	30	-1.0	-47.16	292.40	-0.72	-47.88
COCCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004783041	0	30	-1.0	-43.53	276.12	-0.18	-43.71
COCCS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004783042	0	38	-1.0	-48.45	318.47	1.02	-47.43
COCCS(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004783043	0	31	-1.0	-41.84	297.10	-1.37	-43.21
CCOCCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783044	0	34	-1.0	-46.81	299.03	-1.06	-47.87
COCCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004783045	0	34	-1.0	-43.74	297.80	-1.08	-44.82
COCCS(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004783046	0	39	-1.0	-46.49	334.61	-1.38	-47.87
COCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004783047	0	32	-1.0	-51.49	292.25	-1.87	-53.36
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(C)=O)C=C1	REAL250004783048	0	36	-1.0	-48.34	324.82	1.61	-46.73
COCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)NC1=O	REAL250004783049	0	31	-1.0	-50.42	287.85	-3.09	-53.51
COCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004783050	0	34	-1.0	-53.17	298.30	0.38	-52.79
COCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004783051	0	28	-1.0	-40.11	276.58	-0.24	-40.35
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004783052	0	32	-1.0	-46.37	294.59	-0.72	-47.09
COCCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004783053	0	32	-1.0	-48.41	288.25	-0.06	-48.47
COCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004783054	0	37	-1.0	-44.72	323.04	-0.70	-45.42
COCCS(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004783055	0	32	-1.0	-63.70	299.23	1.03	-62.67
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004783056	0	31	-1.0	-50.47	281.04	1.21	-49.26
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004783057	0	34	-1.0	-51.63	305.73	2.80	-48.83
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783058	0	35	-1.0	-56.15	308.82	1.85	-54.30
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004783059	0	34	-1.0	-49.85	292.52	1.70	-48.15
COCCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004783060	0	28	-1.0	-44.93	272.00	0.06	-44.87
CCCCC(CC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783061	0	39	-1.0	-45.15	319.52	2.25	-42.90
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1OC	REAL250004783062	0	36	-1.0	-53.72	320.30	1.00	-52.72
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004783063	0	32	-1.0	-55.10	301.87	1.70	-53.40
COCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004783064	0	38	-1.0	-48.26	319.38	3.19	-45.07
COCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004783065	0	36	-1.0	-44.81	312.91	0.95	-43.86
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004783066	0	34	-1.0	-54.30	301.09	2.74	-51.56
CCC(C(=O)[N-]S(=O)(=O)CCOC)C1=CC=CC=C1	REAL250004783067	0	37	-1.0	-47.47	318.50	2.31	-45.16
CCCCCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783068	0	36	-1.0	-45.01	308.00	1.24	-43.77
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783069	0	35	-1.0	-48.13	315.50	-3.22	-51.35
COCCS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004783070	0	31	-1.0	-52.52	282.81	-3.55	-56.07
COCCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004783071	0	32	-1.0	-51.03	278.10	-0.85	-51.88
COCCSCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783072	0	32	-1.0	-45.12	300.20	-1.47	-46.59
COCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C#N)=C1	REAL250004783073	0	33	-1.0	-49.14	311.78	1.30	-47.84
COCCS(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004783074	0	43	-1.0	-45.37	345.69	2.87	-42.50
CCOC1CC1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783075	0	32	-1.0	-45.23	288.09	-1.18	-46.41
COCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004783076	0	29	-1.0	-41.97	266.03	-0.87	-42.84
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783077	0	32	-1.0	-41.66	284.83	-0.19	-41.85
COCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C(C)C	REAL250004783078	0	35	-1.0	-43.39	308.97	0.37	-43.02
COCCS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004783079	0	31	-1.0	-44.26	281.24	-3.35	-47.61
CCCC(C(=O)[N-]S(=O)(=O)CCOC)C1=CC=CC=C1	REAL250004783080	0	40	-1.0	-47.45	340.01	3.09	-44.36
COCCS(=O)(=O)[N-]C(=O)CCCCCNC(C)=O	REAL250004783081	0	40	-1.0	-50.31	347.29	-1.18	-51.49
COCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004783082	0	35	-1.0	-47.99	303.14	2.95	-45.04
C=CCSCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783083	0	29	-1.0	-46.31	279.34	0.02	-46.29
COCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004783084	0	34	-1.0	-51.80	307.38	0.68	-51.12
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004783085	0	32	-1.0	-51.29	283.87	0.89	-50.40
COCCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004783086	0	31	-1.0	-47.92	293.87	1.12	-46.80
COCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004783087	0	31	-1.0	-40.36	289.43	1.83	-38.53
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)O1	REAL250004783088	0	32	-1.0	-50.84	297.63	-1.68	-52.52
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SC	REAL250004783089	0	32	-1.0	-52.42	295.36	1.49	-50.93
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1	REAL250004783090	0	35	-1.0	-44.37	324.27	2.32	-42.05
COCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004783091	0	31	-1.0	-46.17	282.08	1.22	-44.95
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004783092	0	33	-1.0	-49.30	295.53	0.38	-48.92
COCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004783093	0	32	-1.0	-44.69	292.63	-1.08	-45.77
COCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004783094	0	42	-1.0	-45.21	327.95	1.65	-43.56
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004783095	0	35	-1.0	-55.75	304.02	1.00	-54.75
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004783096	0	31	-1.0	-45.52	284.16	0.03	-45.49
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004783097	0	31	-1.0	-44.82	293.64	1.01	-43.81
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)C)C=C1	REAL250004783098	0	40	-1.0	-49.80	340.76	3.22	-46.58
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)C=C1	REAL250004783099	0	32	-1.0	-48.06	299.69	1.53	-46.53
COCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004783100	0	30	-1.0	-44.74	280.80	-0.70	-45.44
COCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004783101	0	35	-1.0	-49.59	316.49	1.40	-48.19
COCCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004783102	0	35	-1.0	-48.56	301.52	0.40	-48.16
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783103	0	34	-1.0	-43.88	301.53	-2.53	-46.41
COCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1C	REAL250004783104	0	31	-1.0	-48.06	301.86	-0.90	-48.96
COCCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004783105	0	31	-1.0	-45.13	284.41	-0.90	-46.03
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004783106	0	36	-1.0	-47.84	317.91	0.95	-46.89
COCCS(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O	REAL250004783107	0	32	-1.0	-42.60	296.37	-4.38	-46.98
COCCS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004783108	0	31	-1.0	-53.86	279.59	-1.80	-55.66
COCCS(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004783109	0	38	-1.0	-47.25	335.12	-1.17	-48.42
COCCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004783110	0	31	-1.0	-46.78	284.80	0.09	-46.69
CCCCSCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783111	0	34	-1.0	-46.09	309.53	1.03	-45.06
COCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004783112	0	28	-1.0	-49.68	270.60	0.66	-49.02
COCCS(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004783113	0	31	-1.0	-50.31	290.76	-2.15	-52.46
COCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1OC	REAL250004783114	0	32	-1.0	-52.15	293.37	1.00	-51.15
COCCS(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004783115	0	34	-1.0	-54.11	307.22	0.19	-53.92
COCCS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004783116	0	36	-1.0	-53.03	318.73	-4.76	-57.79
COCCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004783117	0	34	-1.0	-47.16	301.40	0.57	-46.59
COCCS(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004783118	0	33	-1.0	-46.13	299.14	-0.11	-46.24
COCCS(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004783119	0	37	-1.0	-43.29	319.41	-2.14	-45.43
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783120	0	33	-1.0	-45.41	302.23	0.04	-45.37
COCCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004783121	0	36	-1.0	-48.86	311.09	-0.35	-49.21
COCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)ON=C1C	REAL250004783122	0	36	-1.0	-45.82	322.46	0.67	-45.15
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004783123	0	31	-1.0	-66.87	286.28	-0.68	-67.55
COCCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004783123	1	31	-1.0	-53.26	284.06	-0.70	-53.96
COCCS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004783124	0	25	-1.0	-42.47	265.52	-0.06	-42.53
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(CSC)O1	REAL250004783125	0	32	-1.0	-50.64	308.69	0.48	-50.16
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC)S1	REAL250004783126	0	31	-1.0	-49.05	294.14	1.04	-48.01
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)CCOC)=C1C	REAL250004783127	0	38	-1.0	-55.70	325.77	1.88	-53.82
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1OC	REAL250004783128	0	35	-1.0	-55.92	308.36	1.60	-54.32
COCCS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004783129	0	34	-1.0	-47.42	303.79	-3.28	-50.70
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004783130	0	30	-1.0	-59.36	283.85	1.99	-57.37
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004783131	0	30	-1.0	-49.63	287.83	1.19	-48.44
CCCCCCCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783132	0	42	-1.0	-45.17	351.00	2.80	-42.37
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004783133	0	32	-1.0	-55.57	286.97	0.93	-54.64
CCCCCCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783134	0	39	-1.0	-44.93	329.50	2.02	-42.91
CCCCCCCCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783135	0	45	-1.0	-45.25	372.49	3.58	-41.67
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004783136	0	37	-1.0	-48.11	314.63	2.02	-46.09
COCCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CC=C1	REAL250004783137	0	35	-1.0	-49.93	314.35	1.15	-48.78
COCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004783138	0	37	-1.0	-46.69	324.91	2.70	-43.99
COCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004783139	0	34	-1.0	-44.45	302.99	-1.30	-45.75
COCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1	REAL250004783140	0	33	-1.0	-46.55	311.75	1.32	-45.23
COCCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004783141	0	31	-1.0	-58.80	288.37	0.85	-57.95
CCCSCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783142	0	31	-1.0	-46.27	288.03	0.25	-46.02
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=C1	REAL250004783143	0	31	-1.0	-47.48	287.00	-2.75	-50.23
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004783144	0	27	-1.0	-43.86	271.67	-0.82	-44.68
COCCS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004783145	0	30	-1.0	-59.33	283.17	-4.96	-64.29
COCCS(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004783146	0	30	-1.0	-55.06	292.68	0.23	-54.83
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004783147	0	31	-1.0	-55.02	285.00	-0.22	-55.24
COCCS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004783148	0	36	-1.0	-47.67	303.00	2.00	-45.67
COCCS(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004783149	0	31	-1.0	-42.35	301.48	-0.40	-42.75
COCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004783150	0	35	-1.0	-47.28	311.97	2.38	-44.90
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004783151	0	31	-1.0	-46.04	280.51	-0.73	-46.77
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOC)=C1	REAL250004783152	0	35	-1.0	-52.42	310.97	0.76	-51.66
COCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004783153	0	34	-1.0	-47.66	306.23	-0.30	-47.96
COCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004783154	0	24	-1.0	-47.32	259.73	-1.98	-49.30
COCCS(=O)(=O)[N-]C(=O)CNC(=O)CC(C)(C)C	REAL250004783155	0	40	-1.0	-42.09	334.17	-1.49	-43.58
COCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CS1	REAL250004783156	0	34	-1.0	-49.04	307.43	1.37	-47.67
CCCCSC(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783157	0	37	-1.0	-47.19	327.98	1.61	-45.58
COCCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004783158	0	35	-1.0	-48.80	315.18	2.60	-46.20
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2O1	REAL250004783159	0	34	-1.0	-50.28	310.49	1.49	-48.79
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1C	REAL250004783160	0	35	-1.0	-49.55	310.18	2.49	-47.06
COCCS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004783161	0	30	-1.0	-45.91	288.20	-0.96	-46.87
COCCS(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004783162	0	37	-1.0	-45.94	327.10	1.55	-44.39
CCOC(CC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783163	0	34	-1.0	-47.62	297.83	-0.08	-47.70
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC#N	REAL250004783164	0	33	-1.0	-60.82	308.18	1.62	-59.20
COCCS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004783165	0	37	-1.0	-48.76	318.41	0.54	-48.22
COCCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2O1	REAL250004783166	0	34	-1.0	-50.80	309.90	1.65	-49.15
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004783167	0	31	-1.0	-46.25	294.13	1.03	-45.22
CCC1=C(C(=O)[N-]S(=O)(=O)CCOC)SC=C1	REAL250004783168	0	31	-1.0	-48.37	288.21	0.81	-47.56
COCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CS1	REAL250004783169	0	29	-1.0	-57.30	286.65	-3.78	-61.08
COCCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004783170	0	27	-1.0	-60.55	263.53	-4.76	-65.31
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004783171	0	35	-1.0	-52.26	302.13	2.39	-49.87
COCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)C	REAL250004783172	0	37	-1.0	-51.03	323.64	0.10	-50.93
CCC1=NC(CC(=O)[N-]S(=O)(=O)CCOC)=CS1	REAL250004783173	0	33	-1.0	-51.74	308.94	-0.26	-52.00
COCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C)=C2)CC1	REAL250004783174	0	38	-1.0	-48.42	324.57	3.61	-44.81
COCCS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004783175	0	35	-1.0	-48.95	308.24	0.66	-48.29
COCCS(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004783176	0	40	-1.0	-46.12	318.83	1.83	-44.29
COCCS(=O)(=O)[N-]C(=O)C1=CSC(COC)=N1	REAL250004783177	0	31	-1.0	-53.28	300.95	-2.89	-56.17
COCCS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004783178	0	38	-1.0	-44.79	320.44	2.36	-42.43
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CCOC)S1	REAL250004783179	0	30	-1.0	-47.52	289.22	-0.94	-48.46
C=CCCOCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783180	0	32	-1.0	-47.50	290.89	-0.28	-47.78
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004783181	0	31	-1.0	-63.50	283.83	-1.63	-65.13
COCCOCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783182	0	35	-1.0	-45.57	311.16	-2.57	-48.14
COCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004783183	0	40	-1.0	-44.00	327.41	2.59	-41.41
COCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004783184	0	29	-1.0	-42.74	262.54	-4.30	-47.04
CCCCOC(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783185	0	37	-1.0	-48.43	319.80	0.63	-47.80
COCCS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004783186	0	37	-1.0	-47.59	317.14	0.45	-47.14
COCCS(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004783187	0	40	-1.0	-48.41	337.37	1.15	-47.26
COCCCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783188	0	34	-1.0	-44.79	298.68	-1.25	-46.04
COCCS(=O)(=O)[N-]C(=O)C(C)OCC1CCCO1	REAL250004783189	0	39	-1.0	-54.75	333.88	-0.46	-55.21
COCCS(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004783190	0	31	-1.0	-52.95	297.14	-0.41	-53.36
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783191	0	35	-1.0	-48.40	311.11	0.41	-47.99
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2O1	REAL250004783192	0	34	-1.0	-51.22	310.54	1.48	-49.74
COCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004783193	0	35	-1.0	-50.03	307.63	0.05	-49.98
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004783194	0	33	-1.0	-49.16	295.62	-0.17	-49.33
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004783195	0	27	-1.0	-47.69	267.73	-1.69	-49.38
COCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004783196	0	28	-1.0	-51.31	278.37	-1.18	-52.49
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCOC)S1	REAL250004783197	0	33	-1.0	-47.11	306.22	-0.36	-47.47
COCCS(=O)(=O)[N-]C(=O)CC(C)C1CCCCC1	REAL250004783198	0	43	-1.0	-45.04	336.70	2.47	-42.57
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004783199	0	31	-1.0	-44.43	291.54	-4.41	-48.84
COCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004783200	0	28	-1.0	-43.55	267.62	0.22	-43.33
COCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004783201	0	31	-1.0	-48.67	284.83	-1.09	-49.76
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783202	0	34	-1.0	-46.37	302.32	0.12	-46.25
COCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004783203	0	34	-1.0	-47.13	303.42	1.78	-45.35
COCCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004783204	0	37	-1.0	-46.46	294.96	1.09	-45.37
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004783205	0	32	-1.0	-43.42	302.87	1.51	-41.91
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004783206	0	28	-1.0	-53.27	270.49	0.65	-52.62
COCCS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004783207	0	35	-1.0	-45.48	289.03	-1.36	-46.84
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CCOC)=C1C	REAL250004783208	0	37	-1.0	-51.67	326.64	0.07	-51.60
COCCS(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004783209	0	40	-1.0	-45.97	315.66	1.75	-44.22
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1	REAL250004783210	0	31	-1.0	-47.92	291.79	1.40	-46.52
COCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)C)=N1	REAL250004783211	0	33	-1.0	-52.46	308.42	-0.62	-53.08
COCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1	REAL250004783212	0	31	-1.0	-44.93	298.75	1.63	-43.30
CCCC(C)CC(=O)[N-]S(=O)(=O)CCOC	REAL250004783213	0	36	-1.0	-44.80	299.96	0.89	-43.91
COCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2C)CC1	REAL250004783214	0	38	-1.0	-48.70	326.81	2.74	-45.96
COCCS(=O)(=O)[N-]C(=O)C(C)C1=C(C)ON=C1C	REAL250004783215	0	36	-1.0	-46.56	310.99	0.24	-46.32
COCCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1C	REAL250004783216	0	33	-1.0	-63.38	305.56	-0.11	-63.49
COCCS(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004783217	0	36	-1.0	-47.35	307.22	1.43	-45.92
CCC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CCOC)C=C1	REAL250004783218	0	40	-1.0	-47.55	341.84	3.08	-44.47
CCSC(C(=O)[N-]S(=O)(=O)CCOC)C(C)C	REAL250004783219	0	37	-1.0	-47.75	318.75	1.52	-46.23
COCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004783220	0	39	-1.0	-44.88	317.11	1.39	-43.49
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)CCOC	REAL250004783221	0	45	-1.0	-44.80	364.45	3.23	-41.57
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004783222	0	31	-1.0	-54.23	285.59	1.26	-52.97
COCCS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004783223	0	35	-1.0	-52.53	308.09	-0.81	-53.34
COCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004783224	0	37	-1.0	-47.53	320.20	2.28	-45.25
COCCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004783225	0	32	-1.0	-44.50	275.19	-1.71	-46.21
COCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N(C)N=C1	REAL250004783226	0	31	-1.0	-47.84	286.48	-1.18	-49.02
COCCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004783227	0	24	-1.0	-51.89	245.35	-2.66	-54.55
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(C)C=C1	REAL250004783228	0	40	-1.0	-48.59	336.04	2.71	-45.88
COCCS(=O)(=O)[N-]C(=O)CNC(=O)CCC(C)C	REAL250004783229	0	40	-1.0	-42.73	341.53	-1.32	-44.05
COCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004783230	0	38	-1.0	-47.08	306.86	1.67	-45.41
COCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004783231	0	32	-1.0	-50.37	296.44	1.52	-48.85
COCCS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004783232	0	34	-1.0	-52.25	305.91	-0.11	-52.36
CCOCCOC(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783233	0	38	-1.0	-53.25	332.28	-0.72	-53.97
COCCS(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004783234	0	29	-1.0	-56.57	279.02	-0.34	-56.91
COCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004783235	0	37	-1.0	-47.68	320.36	2.30	-45.38
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(Cl)=C1	REAL250004783236	0	31	-1.0	-47.23	295.06	1.63	-45.60
COCCS(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004783237	0	31	-1.0	-66.12	282.60	-0.33	-66.45
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004783238	0	31	-1.0	-55.62	293.79	1.46	-54.16
CCC(CC(=O)[N-]S(=O)(=O)CCOC)C1=CC=CC=C1	REAL250004783239	0	40	-1.0	-45.70	337.22	2.97	-42.73
COCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004783240	0	35	-1.0	-47.59	304.33	2.18	-45.41
COCCS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004783241	0	32	-1.0	-48.30	293.64	-4.13	-52.43
COCCS(=O)(=O)[N-]C(=O)C1CCCN(C(C)=O)C1	REAL250004783242	0	38	-1.0	-53.46	317.95	-0.61	-54.07
COCCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004783243	0	34	-1.0	-53.06	310.70	0.72	-52.34
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004783244	0	37	-1.0	-45.87	318.79	2.40	-43.47
COCCS(=O)(=O)[N-]C(=O)CCCN(C)C(=O)OC	REAL250004783245	0	38	-1.0	-52.15	335.05	-0.75	-52.90
COCCS(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004783246	0	35	-1.0	-46.06	315.14	-3.34	-49.40
COCCS(=O)(=O)[N-]C(=O)C1=C(SC)C=CS1	REAL250004783247	0	29	-1.0	-52.40	288.09	0.44	-51.96
COCCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004783248	0	35	-1.0	-46.36	297.90	1.34	-45.02
COCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004783249	0	39	-1.0	-45.44	320.23	1.37	-44.07
COCCS(=O)(=O)[N-]C(=O)CCSCC(=O)OC	REAL250004783250	0	34	-1.0	-45.55	321.99	0.29	-45.26
CCC(CC(=O)[N-]S(=O)(=O)CCOC)C(C)C	REAL250004783251	0	39	-1.0	-45.50	310.37	1.11	-44.39
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004783252	0	31	-1.0	-47.70	298.90	0.01	-47.69
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004783253	0	33	-1.0	-51.36	303.57	-1.01	-52.37
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004783254	0	31	-1.0	-45.25	286.33	1.23	-44.02
COCCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1C	REAL250004783255	0	35	-1.0	-52.31	319.24	-2.44	-54.75
COCCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004783256	0	36	-1.0	-53.08	313.66	-1.17	-54.25
COCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004783257	0	31	-1.0	-53.19	287.75	0.77	-52.42
COCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004783258	0	33	-1.0	-46.71	293.84	0.09	-46.62
COCCS(=O)(=O)[N-]C(=O)[C@@H](NC(=O)OC)C(C)C	REAL250004783259	0	38	-1.0	-42.10	320.39	-2.15	-44.25
COCCS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004783260	0	36	-1.0	-47.85	310.06	-0.36	-48.21
COCCS(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004783261	0	33	-1.0	-59.33	307.14	-3.55	-62.88
COCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004783262	0	31	-1.0	-50.10	282.17	-1.20	-51.30
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004783263	0	29	-1.0	-47.74	285.43	-0.39	-48.13
COCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004783264	0	37	-1.0	-46.21	319.79	2.39	-43.82
CCN1C=C(C(=O)[N-]S(=O)(=O)CCOC)C=N1	REAL250004783265	0	31	-1.0	-49.10	285.57	-0.90	-50.00
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004783266	0	30	-1.0	-42.69	281.65	-4.78	-47.47
CCCCOCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783267	0	34	-1.0	-47.66	299.58	-0.07	-47.73
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1	REAL250004783268	0	30	-1.0	-44.10	293.73	-0.25	-44.35
COCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004783269	0	30	-1.0	-43.40	280.64	1.82	-41.58
CNC(=O)C1(C(=O)[N-]S(=O)(=O)CCOC)CCC1	REAL250004783270	0	35	-1.0	-45.69	302.63	-1.89	-47.58
COCCS(=O)(=O)[N-]C(=O)COC1CCCCC1C	REAL250004783271	0	41	-1.0	-49.80	336.20	1.77	-48.03
COCCS(=O)(=O)[N-]C(=O)CCCC(=O)NC(C)C	REAL250004783272	0	40	-1.0	-56.09	345.23	-1.12	-57.21
COCCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004783273	0	35	-1.0	-44.71	292.92	-1.03	-45.74
CCC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783274	0	40	-1.0	-49.59	338.66	2.97	-46.62
COCCS(=O)(=O)[N-]C(=O)C(NC(=O)OC)C(C)C	REAL250004783275	0	38	-1.0	-42.42	325.40	-1.68	-44.10
COCCS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004783276	0	30	-1.0	-47.38	287.71	-1.06	-48.44
COCCS(=O)(=O)[N-]C(=O)C1=CN2C(C)=NN=C2C=C1	REAL250004783277	0	33	-1.0	-43.73	302.50	1.65	-42.08
COCCS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004783278	0	31	-1.0	-43.56	285.15	-0.07	-43.63
COCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1F	REAL250004783279	0	34	-1.0	-47.11	303.98	1.65	-45.46
COCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004783280	0	33	-1.0	-55.34	296.34	0.82	-54.52
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783281	0	37	-1.0	-55.83	324.60	-1.93	-57.76
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1C	REAL250004783282	0	35	-1.0	-47.87	305.06	0.47	-47.40
COCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004783283	0	36	-1.0	-46.32	323.64	1.74	-44.58
COCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004783284	0	32	-1.0	-48.13	287.07	1.67	-46.46
COCCS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004783285	0	37	-1.0	-46.95	305.02	1.29	-45.66
COCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004783286	0	33	-1.0	-51.70	296.37	-2.86	-54.56
COCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1C	REAL250004783287	0	37	-1.0	-47.77	326.94	0.26	-47.51
COCCS(=O)(=O)[N-]C(=O)CCC1=CSC(C)=N1	REAL250004783288	0	33	-1.0	-47.68	309.66	-0.35	-48.03
COCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1C	REAL250004783289	0	38	-1.0	-47.41	329.48	2.93	-44.48
COCCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004783290	0	36	-1.0	-49.13	309.68	-1.38	-50.51
CCCCC(CC)CC(=O)[N-]S(=O)(=O)CCOC	REAL250004783291	0	42	-1.0	-45.94	339.49	2.28	-43.66
COCCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004783292	0	38	-1.0	-46.22	323.46	2.85	-43.37
COCCS(=O)(=O)[N-]C(=O)COC1CCCC(C)C1	REAL250004783293	0	41	-1.0	-49.87	337.24	1.72	-48.15
COCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1C	REAL250004783294	0	40	-1.0	-45.31	334.29	2.86	-42.45
COCCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004783295	0	32	-1.0	-43.88	283.57	0.42	-43.46
COCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004783296	0	34	-1.0	-56.06	303.49	-0.44	-56.50
COCCS(=O)(=O)[N-]C(=O)C(C)CC1CCCCC1	REAL250004783297	0	43	-1.0	-46.24	340.95	2.58	-43.66
COCCS(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004783298	0	40	-1.0	-45.99	315.66	1.75	-44.24
COCCS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004783299	0	36	-1.0	-44.25	288.46	0.28	-43.97
COCCS(=O)(=O)[N-]C(=O)COCC1=NC(C)=NO1	REAL250004783300	0	33	-1.0	-51.68	308.07	-3.00	-54.68
COCCS(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004783301	0	40	-1.0	-46.53	324.52	2.01	-44.52
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783302	0	43	-1.0	-46.10	340.80	3.28	-42.82
COCCS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004783303	0	38	-1.0	-46.64	318.02	0.05	-46.59
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783304	0	41	-1.0	-50.19	336.29	1.71	-48.48
COCCS(=O)(=O)[N-]C(=O)C(C)OC1CCCCC1	REAL250004783305	0	41	-1.0	-49.56	339.18	1.72	-47.84
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783306	0	35	-1.0	-42.72	306.65	-0.23	-42.95
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783307	0	45	-1.0	-46.24	364.23	3.24	-43.00
COCCS(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004783308	0	38	-1.0	-49.59	322.22	1.11	-48.48
COCCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004783309	0	33	-1.0	-43.64	275.42	-1.58	-45.22
COCCS(=O)(=O)[N-]C(=O)C1=C(OC)C=C(C)S1	REAL250004783310	0	32	-1.0	-57.22	300.85	0.46	-56.76
CCC1=C(C(=O)[N-]S(=O)(=O)CCOC)N=NN1CC	REAL250004783311	0	36	-1.0	-52.27	318.85	-1.21	-53.48
COCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(F)=C1	REAL250004783312	0	34	-1.0	-44.13	305.34	1.70	-42.43
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004783313	0	30	-1.0	-51.74	274.66	-2.82	-54.56
COCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004783314	0	31	-1.0	-45.96	290.89	0.84	-45.12
COCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004783315	0	36	-1.0	-45.56	298.73	0.59	-44.97
COCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004783316	0	28	-1.0	-49.77	278.33	-0.21	-49.98
COCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004783317	0	37	-1.0	-47.57	320.35	2.29	-45.28
COCCS(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004783318	0	31	-1.0	-45.70	290.01	0.67	-45.03
CCOC1=CC(C(=O)[N-]S(=O)(=O)CCOC)=CC=N1	REAL250004783319	0	34	-1.0	-47.47	308.85	-1.82	-49.29
CCC1=C(C(=O)[N-]S(=O)(=O)CCOC)N=CO1	REAL250004783320	0	30	-1.0	-51.12	276.36	-3.49	-54.61
CCCCSCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783321	0	37	-1.0	-43.03	331.20	1.83	-41.20
COCCS(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=CC=C1	REAL250004783322	0	40	-1.0	-46.70	335.00	2.72	-43.98
COCCS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004783323	0	38	-1.0	-47.27	319.12	2.04	-45.23
COCCS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004783324	0	34	-1.0	-44.50	309.74	0.92	-43.58
COCCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004783325	0	32	-1.0	-45.33	276.22	-1.84	-47.17
COCCS(=O)(=O)[N-]C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004783326	0	35	-1.0	-59.25	311.15	2.25	-57.00
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783327	0	40	-1.0	-55.89	346.10	-1.16	-57.05
COCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CS1	REAL250004783328	0	30	-1.0	-56.47	292.61	-0.11	-56.58
COCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C(C)=N1	REAL250004783329	0	34	-1.0	-65.04	307.61	1.47	-63.57
COCCS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004783330	0	37	-1.0	-46.99	298.50	1.09	-45.90
COCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004783331	0	31	-1.0	-56.47	286.52	0.20	-56.27
COCCS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004783332	0	40	-1.0	-47.35	305.54	1.55	-45.80
COCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004783333	0	31	-1.0	-48.81	282.86	0.33	-48.48
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004783334	0	31	-1.0	-46.94	287.45	1.27	-45.67
COCCS(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004783335	0	38	-1.0	-47.26	321.38	-0.04	-47.30
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCOC	REAL250004783336	0	36	-1.0	-43.70	289.42	0.41	-43.29
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)CCOC)S1	REAL250004783337	0	33	-1.0	-46.81	310.68	-0.14	-46.95
CCCCCCC(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783338	0	42	-1.0	-45.78	346.65	2.54	-43.24
COCCS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004783339	0	38	-1.0	-46.08	315.33	-0.29	-46.37
COCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004783340	0	34	-1.0	-50.17	304.77	1.13	-49.04
COCCS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004783341	0	40	-1.0	-45.37	330.11	2.31	-43.06
COCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004783342	0	35	-1.0	-57.04	313.79	0.18	-56.86
COCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004783343	0	30	-1.0	-46.67	270.84	-0.62	-47.29
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Cl	REAL250004783344	0	28	-1.0	-48.79	278.02	1.05	-47.74
CCCCCC(C)CC(=O)[N-]S(=O)(=O)CCOC	REAL250004783345	0	42	-1.0	-44.61	342.95	2.45	-42.16
COCCS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004783346	0	37	-1.0	-46.89	303.89	1.28	-45.61
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004783347	0	31	-1.0	-54.04	285.59	1.27	-52.77
COCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004783348	0	28	-1.0	-48.48	267.69	0.04	-48.44
COCCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C(C)C	REAL250004783349	0	40	-1.0	-46.65	333.46	3.47	-43.18
COCCS(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1F	REAL250004783350	0	31	-1.0	-46.27	293.88	1.22	-45.05
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004783351	0	26	-1.0	-42.58	272.44	0.04	-42.54
COCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004783352	0	31	-1.0	-50.73	281.86	-0.10	-50.83
COCCS(=O)(=O)[N-]C(=O)C1=CN(CC(N)=O)N=N1	REAL250004783353	0	31	-1.0	-61.57	296.07	-6.21	-67.78
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC)C=C1	REAL250004783354	0	34	-1.0	-49.86	316.68	1.32	-48.54
C=CCOCCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783355	0	35	-1.0	-47.01	311.93	-0.49	-47.50
COCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004783356	0	41	-1.0	-47.84	335.99	2.79	-45.05
COCCS(=O)(=O)[N-]C(=O)CCNC(=O)CC(C)C	REAL250004783357	0	40	-1.0	-51.58	341.33	-1.38	-52.96
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004783358	0	33	-1.0	-53.37	295.43	0.96	-52.41
COCCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004783359	0	27	-1.0	-40.40	261.64	-0.71	-41.11
COCCS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004783360	0	40	-1.0	-45.81	313.58	1.75	-44.06
COCCS(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004783361	0	34	-1.0	-50.52	303.78	-0.55	-51.07
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783362	0	42	-1.0	-47.02	341.15	2.15	-44.87
COCCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004783363	0	31	-1.0	-46.38	284.15	-0.13	-46.51
COCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004783364	0	39	-1.0	-45.65	310.64	1.13	-44.52
COCCS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004783365	0	38	-1.0	-45.06	315.26	-0.28	-45.34
COCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004783366	0	30	-1.0	-52.26	271.51	-0.74	-53.00
COCCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004783367	0	33	-1.0	-46.13	304.11	-0.33	-46.46
COCCS(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004783368	0	39	-1.0	-43.84	330.63	-1.55	-45.39
COCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004783369	0	37	-1.0	-46.92	304.22	1.73	-45.19
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C=C1F	REAL250004783370	0	31	-1.0	-47.76	290.86	1.29	-46.47
COCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)ON=C1C	REAL250004783371	0	30	-1.0	-48.02	293.94	-0.43	-48.45
COCCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004783372	0	35	-1.0	-44.94	298.70	-1.06	-46.00
COCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004783373	0	26	-1.0	-46.02	271.76	-0.15	-46.17
COCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1C	REAL250004783374	0	37	-1.0	-46.17	320.77	0.55	-45.62
COCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(C)C)=C1	REAL250004783375	0	37	-1.0	-56.72	322.92	-0.08	-56.80
COCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004783376	0	29	-1.0	-48.34	281.32	-1.21	-49.55
COCCS(=O)(=O)[N-]C(=O)C1(C)CCN(C(C)=O)C1	REAL250004783377	0	38	-1.0	-49.92	323.41	-0.83	-50.75
COCCS(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004783378	0	42	-1.0	-44.98	347.07	2.53	-42.45
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004783379	0	34	-1.0	-45.85	306.08	0.86	-44.99
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004783380	0	31	-1.0	-50.46	287.66	-2.85	-53.31
COCCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004783381	0	33	-1.0	-51.07	292.04	-2.19	-53.26
COCCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004783382	0	35	-1.0	-48.63	297.81	1.35	-47.28
COCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004783383	0	28	-1.0	-41.47	261.97	-0.41	-41.88
COCCC1(C(=O)[N-]S(=O)(=O)CCOC)CCCC1	REAL250004783384	0	41	-1.0	-46.58	332.43	0.86	-45.72
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783385	0	39	-1.0	-48.38	308.53	0.78	-47.60
COCCC1(C(=O)[N-]S(=O)(=O)CCOC)CCC1	REAL250004783386	0	38	-1.0	-48.12	318.80	-0.48	-48.60
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCOC)C=C1	REAL250004783387	0	40	-1.0	-49.46	338.24	3.10	-46.36
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004783388	0	28	-1.0	-52.01	280.37	1.08	-50.93
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004783389	0	31	-1.0	-45.46	293.88	1.23	-44.23
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004783390	0	31	-1.0	-43.34	294.73	1.24	-42.10
COCCS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004783391	0	31	-1.0	-50.50	292.65	1.17	-49.33
COCCS(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004783392	0	38	-1.0	-49.07	335.20	3.37	-45.70
COCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004783393	0	31	-1.0	-49.44	293.77	1.21	-48.23
COCCS(=O)(=O)[N-]C(=O)CCOC(C)CC(C)C	REAL250004783394	0	43	-1.0	-43.95	357.28	1.03	-42.92
COCCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004783395	0	35	-1.0	-49.25	296.13	-0.02	-49.27
CCN(CC)C(=O)CCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783396	0	40	-1.0	-46.81	341.17	0.33	-46.48
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(OC)=C1	REAL250004783397	0	32	-1.0	-45.26	295.33	-0.11	-45.37
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=C1	REAL250004783398	0	31	-1.0	-46.96	297.77	1.70	-45.26
COCCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004783399	0	32	-1.0	-48.81	276.71	-1.71	-50.52
CCC1(C(=O)[N-]S(=O)(=O)CCOC)COC1	REAL250004783400	0	32	-1.0	-47.48	277.21	-1.96	-49.44
COCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCCC1	REAL250004783401	0	43	-1.0	-47.01	332.58	2.31	-44.70
COCCS(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004783402	0	34	-1.0	-46.05	293.17	-1.42	-47.47
CCCCCC(C(=O)[N-]S(=O)(=O)CCOC)C(C)C	REAL250004783403	0	45	-1.0	-45.70	356.71	3.37	-42.33
COCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004783404	0	34	-1.0	-46.08	300.29	0.30	-45.78
COCCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004783405	0	30	-1.0	-46.39	276.85	-0.67	-47.06
CCOCCC1(C(=O)[N-]S(=O)(=O)CCOC)CCC1	REAL250004783406	0	41	-1.0	-48.39	340.65	0.49	-47.90
COCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004783407	0	40	-1.0	-46.77	318.15	1.57	-45.20
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783408	0	34	-1.0	-48.69	294.20	1.85	-46.84
COCCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004783409	0	32	-1.0	-46.14	281.09	-3.31	-49.45
COCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004783410	0	32	-1.0	-42.79	294.99	-2.49	-45.28
COCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004783411	0	30	-1.0	-46.70	270.89	-0.66	-47.36
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)O1	REAL250004783412	0	31	-1.0	-45.14	299.02	-0.74	-45.88
COCCS(=O)(=O)[N-]C(=O)C1=CC(F)=C(C)C=C1F	REAL250004783413	0	31	-1.0	-49.44	290.87	1.30	-48.14
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004783414	0	36	-1.0	-53.77	315.59	0.47	-53.30
CCC(CC)CC(=O)[N-]S(=O)(=O)CCOC	REAL250004783415	0	36	-1.0	-45.58	292.54	0.63	-44.95
COCCS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004783416	0	27	-1.0	-43.17	261.03	-1.19	-44.36
CCCC1(C(=O)[N-]S(=O)(=O)CCOC)CCC1	REAL250004783417	0	37	-1.0	-48.91	306.62	1.22	-47.69
COCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004783418	0	30	-1.0	-47.76	276.06	-0.62	-48.38
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(C)=C1	REAL250004783419	0	31	-1.0	-45.71	295.06	1.63	-44.08
COCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004783420	0	37	-1.0	-45.70	305.33	1.36	-44.34
COCCS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004783421	0	35	-1.0	-48.19	297.32	1.34	-46.85
COCCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004783422	0	29	-1.0	-42.28	266.79	-0.29	-42.57
COCCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004783423	0	30	-1.0	-49.22	277.41	-0.68	-49.90
COCCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004783423	1	30	-1.0	-51.00	278.02	-1.06	-52.06
COCCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004783424	0	35	-1.0	-43.81	301.72	1.04	-42.77
CCOC(CC(=O)[N-]S(=O)(=O)CCOC)C(C)C	REAL250004783425	0	40	-1.0	-47.69	331.15	0.82	-46.87
COCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004783426	0	34	-1.0	-53.43	307.96	-0.66	-54.09
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004783427	0	31	-1.0	-51.23	285.07	-0.07	-51.30
COCCS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004783428	0	33	-1.0	-43.40	293.81	-0.56	-43.96
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783429	0	35	-1.0	-45.07	303.04	1.78	-43.29
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004783430	0	31	-1.0	-48.52	296.50	1.90	-46.62
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004783431	0	32	-1.0	-49.32	302.49	1.77	-47.55
COCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004783432	0	28	-1.0	-42.57	282.78	1.11	-41.46
CCC1CCC(C(=O)[N-]S(=O)(=O)CCOC)O1	REAL250004783433	0	35	-1.0	-50.86	300.24	0.17	-50.69
CCC1(C(=O)[N-]S(=O)(=O)CCOC)CCCC1	REAL250004783434	0	37	-1.0	-46.60	297.67	1.83	-44.77
COCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004783435	0	40	-1.0	-48.01	318.34	1.86	-46.15
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004783436	0	31	-1.0	-55.10	284.49	1.22	-53.88
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783437	0	33	-1.0	-52.15	289.48	-0.06	-52.21
COCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004783438	0	35	-1.0	-45.35	300.17	2.14	-43.21
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CCOC	REAL250004783439	0	35	-1.0	-46.27	316.32	0.15	-46.12
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004783440	0	30	-1.0	-52.92	276.92	-0.72	-53.64
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004783441	0	31	-1.0	-48.68	284.68	0.07	-48.61
COCCS(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004783442	0	28	-1.0	-45.34	285.45	-0.11	-45.45
CCCC(C(=O)[N-]S(=O)(=O)CCOC)C(C)C	REAL250004783443	0	39	-1.0	-45.21	314.71	2.02	-43.19
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004783444	0	34	-1.0	-45.74	306.61	1.86	-43.88
COCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004783445	0	35	-1.0	-50.95	304.24	1.87	-49.08
COCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1C	REAL250004783446	0	31	-1.0	-45.95	292.41	1.66	-44.29
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783447	0	34	-1.0	-54.18	306.51	-0.74	-54.92
COCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004783448	0	31	-1.0	-53.56	284.65	-1.66	-55.22
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC)C=N1	REAL250004783449	0	34	-1.0	-44.87	308.59	-1.81	-46.68
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C(C)C)CC1	REAL250004783450	0	43	-1.0	-46.37	340.07	2.40	-43.97
COCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004783451	0	35	-1.0	-53.94	309.88	-0.27	-54.21
CCCC(CCC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783452	0	39	-1.0	-45.42	319.55	2.22	-43.20
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1Cl	REAL250004783453	0	31	-1.0	-50.65	290.88	1.58	-49.07
COCCS(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004783454	0	40	-1.0	-44.63	309.80	1.55	-43.08
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004783455	0	34	-1.0	-58.46	307.95	1.86	-56.60
COCCS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004783456	0	27	-1.0	-48.36	266.91	-0.16	-48.52
COCCS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004783457	0	34	-1.0	-44.20	294.04	-1.46	-45.66
COCCS(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004783458	0	38	-1.0	-45.27	309.41	-0.57	-45.84
C=CC(CC(=O)[N-]S(=O)(=O)CCOC)C1=CC=CC=C1	REAL250004783459	0	38	-1.0	-44.82	331.34	2.91	-41.91
COCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CC(C)=C1F	REAL250004783460	0	31	-1.0	-57.93	293.98	1.06	-56.87
COCCS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004783461	0	30	-1.0	-46.20	285.73	0.18	-46.02
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CCOC)CC1	REAL250004783462	0	34	-1.0	-45.71	306.93	0.78	-44.93
COCCS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004783463	0	31	-1.0	-47.27	282.56	-0.08	-47.35
COCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC(C)=CN12	REAL250004783464	0	34	-1.0	-53.65	305.42	1.77	-51.88
COCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)F	REAL250004783465	0	31	-1.0	-54.84	293.89	-0.98	-55.82
COCCC1(C(=O)[N-]S(=O)(=O)CCOC)CC1	REAL250004783466	0	35	-1.0	-47.53	308.58	-0.83	-48.36
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCOC)N=N1	REAL250004783467	0	33	-1.0	-50.12	302.06	-1.64	-51.76
COCCS(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004783468	0	36	-1.0	-51.62	308.85	1.99	-49.63
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004783469	0	31	-1.0	-43.76	282.06	1.22	-42.54
CCC(SC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783470	0	31	-1.0	-44.09	284.44	-0.13	-44.22
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)S1	REAL250004783471	0	33	-1.0	-47.34	309.96	-0.31	-47.65
COCCS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004783472	0	35	-1.0	-49.30	299.19	0.16	-49.14
COCCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004783473	0	32	-1.0	-49.60	276.25	-0.60	-50.20
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004783474	0	29	-1.0	-44.91	280.69	-4.71	-49.62
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2N1	REAL250004783475	0	35	-1.0	-48.44	314.12	0.91	-47.53
CCC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004783476	0	38	-1.0	-52.19	326.08	-0.52	-52.71
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004783477	0	36	-1.0	-47.12	314.72	0.58	-46.54
COCCS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CC1	REAL250004783478	0	43	-1.0	-46.05	335.83	2.25	-43.80
CCC(C)OCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783479	0	34	-1.0	-48.48	297.62	-0.10	-48.58
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1C	REAL250004783480	0	31	-1.0	-44.06	292.38	1.67	-42.39
COCCS(=O)(=O)[N-]C(=O)CCC(C)C1=CC=CC=C1	REAL250004783481	0	40	-1.0	-46.76	339.19	3.06	-43.70
CCOC(=O)NCCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783482	0	38	-1.0	-46.06	337.00	-2.42	-48.48
COCCS(=O)(=O)[N-]C(=O)CC1CCCCC1(C)C	REAL250004783483	0	43	-1.0	-46.50	328.57	1.98	-44.52
COCCS(=O)(=O)[N-]C(=O)CC1CSCCS1	REAL250004783484	0	33	-1.0	-46.58	304.42	0.96	-45.62
COCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004783485	0	35	-1.0	-50.96	303.08	-0.17	-51.13
COCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004783486	0	30	-1.0	-52.18	284.33	-1.18	-53.36
CCC1=C(C(=O)[N-]S(=O)(=O)CCOC)SC=N1	REAL250004783487	0	30	-1.0	-46.51	284.28	-1.12	-47.63
CCCC1CC(C(=O)[N-]S(=O)(=O)CCOC)CCO1	REAL250004783488	0	41	-1.0	-45.99	332.60	0.49	-45.50
COCCS(=O)(=O)[N-]C(=O)CCCC1=CSC=C1	REAL250004783489	0	34	-1.0	-46.00	314.90	1.63	-44.37
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004783490	0	33	-1.0	-60.06	302.38	1.02	-59.04
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004783491	0	33	-1.0	-48.85	300.15	0.94	-47.91
CCC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCOC)C=C1	REAL250004783492	0	36	-1.0	-50.31	322.68	1.82	-48.49
COCCS(=O)(=O)[N-]C(=O)CCCCCCC(C)=O	REAL250004783493	0	41	-1.0	-49.16	352.70	1.94	-47.22
COCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004783494	0	35	-1.0	-48.97	290.53	0.94	-48.03
COCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004783495	0	34	-1.0	-48.52	304.67	0.38	-48.14
COCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004783496	0	30	-1.0	-61.87	287.28	-0.41	-62.28
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004783497	0	34	-1.0	-47.19	304.57	0.79	-46.40
COCCS(=O)(=O)[N-]C(=O)[C@H](OC)C1=CC=CC=C1	REAL250004783498	0	35	-1.0	-50.34	314.16	1.17	-49.17
COCCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004783499	0	38	-1.0	-47.73	315.57	3.76	-43.97
COCCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004783500	0	32	-1.0	-48.76	284.94	0.42	-48.34
COCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)NC(C)=O	REAL250004783501	0	40	-1.0	-43.47	329.82	-1.46	-44.93
CCC(C)CCCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783502	0	42	-1.0	-44.96	343.80	2.40	-42.56
COCCS(=O)(=O)[N-]C(=O)CN(C)C1CCSC1	REAL250004783503	0	37	-1.0	-44.31	316.52	-1.14	-45.45
COCCS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004783503	1	38	0.0	-40.58	316.92	1.05	-39.53
COCCS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004783503	1	38	0.0	-39.67	318.31	1.06	-38.61
COCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)ON=C1C	REAL250004783504	0	34	-1.0	-46.54	312.45	0.87	-45.67
COCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)C=C1C	REAL250004783505	0	40	-1.0	-47.98	337.51	2.81	-45.17
COCCCOCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783506	0	35	-1.0	-49.46	311.75	-1.78	-51.24
CCCCCC(CC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783507	0	42	-1.0	-46.39	342.60	2.45	-43.94
COCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(C)C=C1	REAL250004783508	0	40	-1.0	-46.14	341.15	3.06	-43.08
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004783509	0	27	-1.0	-50.14	272.35	-0.94	-51.08
COCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004783510	0	36	-1.0	-45.52	303.14	0.23	-45.29
COCCS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004783511	0	28	-1.0	-49.38	276.81	-1.60	-50.98
C=CCCOCCCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783512	0	41	-1.0	-44.84	354.84	1.08	-43.76
COCCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004783513	0	34	-1.0	-48.69	290.88	-0.52	-49.21
COCCS(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004783514	0	34	-1.0	-45.49	309.90	1.94	-43.55
COCCCC(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783515	0	37	-1.0	-45.29	315.83	-0.73	-46.02
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004783516	0	35	0.0	-59.45	309.91	2.58	-56.87
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=NC=C2C=C1	REAL250004783516	1	34	-1.0	-44.67	300.53	2.23	-42.44
COCCS(=O)(=O)[N-]C(=O)CSC1=NN=NN1C	REAL250004783517	0	30	-1.0	-43.20	295.23	-2.29	-45.49
COCCS(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C21	REAL250004783518	0	37	-1.0	-48.39	320.05	0.59	-47.80
COCCS(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004783519	0	36	-1.0	-47.62	312.82	1.36	-46.26
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC(SC)=C1	REAL250004783520	0	31	-1.0	-47.24	298.29	-0.08	-47.32
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC)C=C1CC	REAL250004783521	0	40	-1.0	-51.29	336.53	3.08	-48.21
COCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=CC(C)=C1	REAL250004783522	0	40	-1.0	-46.19	346.23	3.24	-42.95
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1OC	REAL250004783523	0	34	-1.0	-54.03	306.25	-1.05	-55.08
COCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004783524	0	31	-1.0	-53.72	285.79	-1.98	-55.70
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004783525	0	36	-1.0	-46.36	309.73	0.24	-46.12
CCCC(CCC)CC(=O)[N-]S(=O)(=O)CCOC	REAL250004783526	0	42	-1.0	-46.16	335.67	2.14	-44.02
COCCS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004783527	0	30	-1.0	-45.53	283.13	0.06	-45.47
CCCC(=CC(=O)[N-]S(=O)(=O)CCOC)CCC	REAL250004783528	0	40	-1.0	-46.99	330.47	2.27	-44.72
COCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004783529	0	32	-1.0	-52.23	295.68	-1.02	-53.25
COCCS(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004783530	0	36	-1.0	-46.85	305.82	0.29	-46.56
COCCS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004783531	0	33	-1.0	-44.77	292.88	0.81	-43.96
COCCS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004783532	0	34	-1.0	-46.52	304.48	0.68	-45.84
COCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)NC1=O	REAL250004783533	0	34	-1.0	-63.83	300.04	-1.00	-64.83
COCCS(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004783534	0	32	-1.0	-50.21	283.08	-0.65	-50.86
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004783535	0	32	-1.0	-42.86	287.85	-0.92	-43.78
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004783536	0	30	-1.0	-47.66	276.72	-3.55	-51.21
COCCS(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004783537	0	31	-1.0	-59.30	290.62	-0.42	-59.72
COCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004783538	0	37	-1.0	-47.43	316.11	2.15	-45.28
COCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC#N	REAL250004783539	0	35	-1.0	-44.98	318.61	2.00	-42.98
COCCS(=O)(=O)[N-]C(=O)C(CC#N)C1=CC=CC=C1	REAL250004783540	0	35	-1.0	-46.92	317.12	2.31	-44.61
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783541	0	34	-1.0	-50.38	303.66	-0.48	-50.86
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)N=C1	REAL250004783542	0	37	-1.0	-49.68	321.98	0.24	-49.44
COCCS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004783543	0	24	-1.0	-39.54	253.84	-0.70	-40.24
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC(C)=CC(C)=C1	REAL250004783544	0	38	-1.0	-48.97	334.75	2.95	-46.02
COCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004783545	0	35	-1.0	-56.45	312.89	-1.61	-58.06
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004783546	0	33	-1.0	-45.51	298.25	0.14	-45.37
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004783547	0	33	-1.0	-49.68	295.39	0.83	-48.85
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004783548	0	33	-1.0	-49.88	300.75	0.91	-48.97
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783549	0	36	-1.0	-52.40	315.95	1.03	-51.37
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1F	REAL250004783550	0	32	-1.0	-57.41	293.48	-0.11	-57.52
COCCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004783551	0	40	-1.0	-47.31	318.15	1.56	-45.75
COCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(F)=C1	REAL250004783552	0	33	-1.0	-42.94	304.68	0.21	-42.73
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004783553	0	28	-1.0	-43.52	282.21	1.10	-42.42
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004783554	0	31	-1.0	-49.96	286.91	1.93	-48.03
COCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004783554	1	32	0.0	-63.16	290.33	2.43	-60.73
COCCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004783555	0	32	-1.0	-42.78	292.06	-3.87	-46.65
COCCS(=O)(=O)[N-]C(=O)CCCSC(C)(C)C	REAL250004783556	0	40	-1.0	-46.76	344.57	2.12	-44.64
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004783557	0	33	-1.0	-49.07	295.77	0.83	-48.24
COCCS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004783558	0	33	-1.0	-53.89	296.32	0.97	-52.92
COCCS(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004783559	0	35	-1.0	-49.31	294.84	1.49	-47.82
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004783560	0	33	-1.0	-44.58	298.29	0.15	-44.43
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004783561	0	33	-1.0	-48.43	297.59	0.15	-48.28
COCCS(=O)(=O)[N-]C(=O)C1=CC2=NC(C)=CC=C2O1	REAL250004783562	0	33	-1.0	-51.24	305.57	-0.39	-51.63
C=C(C)C(CC(=O)[N-]S(=O)(=O)CCOC)OCC	REAL250004783563	0	38	-1.0	-47.55	330.26	0.89	-46.66
COCCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004783564	0	38	-1.0	-48.09	331.42	3.15	-44.94
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783565	0	39	-1.0	-45.72	309.06	1.09	-44.63
COCCS(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1	REAL250004783566	0	37	-1.0	-47.88	323.69	0.11	-47.77
COCCS(=O)(=O)[N-]C(=O)CC1CCC(OC)CC1	REAL250004783567	0	41	-1.0	-46.67	332.23	0.50	-46.17
COCCS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004783568	0	35	-1.0	-46.50	296.41	-0.97	-47.47
COCCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N(C)N=C1	REAL250004783569	0	35	-1.0	-52.14	313.76	-0.10	-52.24
COCCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004783570	0	33	-1.0	-53.69	303.02	1.03	-52.66
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CCOC)O1	REAL250004783571	0	35	-1.0	-49.53	317.98	1.42	-48.11
COCCS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004783572	0	28	-1.0	-45.94	267.05	-0.86	-46.80
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004783573	0	35	-1.0	-48.71	309.08	0.34	-48.37
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004783574	0	30	-1.0	-53.81	281.05	-0.69	-54.50
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004783574	1	30	-1.0	-41.62	280.05	-0.48	-42.10
COCCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004783575	0	29	-1.0	-43.75	274.53	-2.91	-46.66
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)S1	REAL250004783576	0	34	-1.0	-49.11	313.66	1.62	-47.49
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783577	0	36	-1.0	-47.64	292.60	0.29	-47.35
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004783578	0	35	-1.0	-54.55	307.01	-0.99	-55.54
COCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)N=C1C	REAL250004783579	0	35	-1.0	-50.68	305.38	-1.53	-52.21
COCCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004783580	0	33	-1.0	-49.64	288.50	-1.27	-50.91
COCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=C1	REAL250004783581	0	31	-1.0	-53.82	294.11	1.88	-51.94
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CCOC)C=C1	REAL250004783582	0	37	-1.0	-46.41	324.91	2.56	-43.85
COCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004783583	0	31	-1.0	-45.50	285.07	-0.15	-45.65
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2CC2)O1	REAL250004783584	0	34	-1.0	-48.10	308.19	-1.96	-50.06
COCCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004783585	0	32	-1.0	-43.96	275.47	-2.07	-46.03
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C2COCC2=C1	REAL250004783586	0	36	-1.0	-46.14	317.99	0.42	-45.72
COCCS(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004783587	0	42	-1.0	-46.24	337.40	1.89	-44.35
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004783588	0	33	-1.0	-45.85	302.66	-0.88	-46.73
COCCS(=O)(=O)[N-]C(=O)CC1CCOC(C)(C)C1	REAL250004783589	0	41	-1.0	-44.74	327.67	0.12	-44.62
COCCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CO1	REAL250004783590	0	32	-1.0	-45.83	300.59	-3.07	-48.90
COCCS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004783591	0	34	-1.0	-45.27	288.49	-3.92	-49.19
CCC(C(=O)[N-]S(=O)(=O)CCOC)[NH+](CC)CC	REAL250004783592	0	42	0.0	-34.06	322.95	1.16	-32.90
COCCS(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004783593	0	32	-1.0	-46.33	276.61	-1.64	-47.97
COCCS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004783594	0	29	-1.0	-51.99	280.53	-4.73	-56.72
COCCS(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004783595	0	36	-1.0	-53.16	317.10	1.55	-51.61
CCC1CC(CC(=O)[N-]S(=O)(=O)CCOC)CCO1	REAL250004783596	0	41	-1.0	-44.48	334.88	0.56	-43.92
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004783597	0	31	-1.0	-55.81	286.70	-0.30	-56.11
COCCS(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004783598	0	40	-1.0	-44.01	299.56	1.97	-42.04
COCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004783599	0	28	-1.0	-45.22	281.38	-2.16	-47.38
COCCS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004783600	0	27	-1.0	-42.66	261.73	-1.34	-44.00
COCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=NO1	REAL250004783601	0	30	-1.0	-40.92	293.52	-1.53	-42.45
CCC1=CC(C(=O)[N-]S(=O)(=O)CCOC)=NN1C	REAL250004783602	0	34	-1.0	-56.70	304.86	-0.58	-57.28
COCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004783603	0	31	-1.0	-51.05	290.81	-1.97	-53.02
COCCS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004783604	0	34	-1.0	-45.64	288.68	-4.18	-49.82
COCCS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004783605	0	35	-1.0	-49.40	290.23	-1.22	-50.62
C#CCCCCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783606	0	35	-1.0	-46.77	313.78	1.76	-45.01
COCCS(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004783607	0	40	-1.0	-47.03	318.82	1.64	-45.39
COCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004783608	0	37	-1.0	-46.81	306.24	1.16	-45.65
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCOC)C=N1	REAL250004783609	0	34	-1.0	-48.55	307.07	-0.14	-48.69
COCCS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004783610	0	34	-1.0	-46.46	296.72	-1.26	-47.72
COCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004783611	0	34	-1.0	-48.29	301.62	1.03	-47.26
COCCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004783612	0	34	-1.0	-47.22	298.94	1.64	-45.58
COCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004783613	0	34	-1.0	-47.22	298.92	1.64	-45.58
CCC1CC(C(=O)[N-]S(=O)(=O)CCOC)CCO1	REAL250004783614	0	38	-1.0	-46.38	317.19	-0.14	-46.52
COCCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)C)N=C1	REAL250004783615	0	37	-1.0	-48.39	322.42	0.67	-47.72
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783616	0	36	-1.0	-45.37	294.58	0.59	-44.78
COCCS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004783617	0	37	-1.0	-46.90	319.30	-0.32	-47.22
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004783618	0	32	-1.0	-47.82	286.34	-1.50	-49.32
C=CCC1(C(=O)[N-]S(=O)(=O)CCOC)CCC1	REAL250004783619	0	35	-1.0	-46.83	297.50	1.67	-45.16
COCCS(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004783620	0	33	-1.0	-54.75	296.67	-2.75	-57.50
COCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004783621	0	35	-1.0	-46.86	304.35	2.18	-44.68
COCCS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004783622	0	35	-1.0	-48.65	295.22	-0.89	-49.54
COCCS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004783623	0	35	-1.0	-43.84	292.05	-1.04	-44.88
COCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004783624	0	38	-1.0	-54.82	317.72	0.32	-54.50
COCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=CS1	REAL250004783625	0	28	-1.0	-48.46	284.39	0.56	-47.90
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004783626	0	38	-1.0	-49.55	325.35	3.13	-46.42
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004783627	0	33	-1.0	-48.43	297.59	0.15	-48.28
COCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004783628	0	25	-1.0	-45.34	267.70	-0.02	-45.36
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004783629	0	32	-1.0	-46.21	292.57	-0.06	-46.27
COCCS(=O)(=O)[N-]C(=O)C1=NC=CN2C=C(C)N=C12	REAL250004783630	0	33	-1.0	-64.24	303.96	-0.05	-64.29
COCCS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004783631	0	37	-1.0	-47.27	297.53	0.98	-46.29
COCCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004783632	0	25	-1.0	-46.10	267.83	0.02	-46.08
COCCS(=O)(=O)[N-]C(=O)CCCCC1=NNN=C1	REAL250004783633	0	36	-1.0	-47.05	320.20	-1.46	-48.51
COCCS(=O)(=O)[N-]C(=O)CCCCC1=CNN=N1	REAL250004783633	1	36	-1.0	-51.33	320.30	-1.38	-52.71
COCCS(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004783634	0	38	-1.0	-50.22	310.09	-0.52	-50.74
CCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783635	0	45	-1.0	-47.62	357.09	2.63	-44.99
CCN1C=C(CC(=O)[N-]S(=O)(=O)CCOC)C=N1	REAL250004783636	0	34	-1.0	-48.99	306.36	-0.23	-49.22
COCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004783637	0	34	-1.0	-49.08	304.20	-0.39	-49.47
COCCS(=O)(=O)[N-]C(=O)C1CCCC(C(N)=O)C1	REAL250004783638	0	38	-1.0	-48.19	313.39	-2.86	-51.05
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCOC	REAL250004783639	0	37	-1.0	-47.28	317.75	2.26	-45.02
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(C)=O)C1(C)C	REAL250004783640	0	39	-1.0	-54.89	315.20	1.40	-53.49
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1OC	REAL250004783641	0	35	-1.0	-55.87	308.36	1.60	-54.27
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004783642	0	30	-1.0	-49.95	277.06	-0.48	-50.43
COCCS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004783643	0	32	-1.0	-46.70	289.40	-2.10	-48.80
COCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783644	0	35	-1.0	-44.97	314.05	-1.41	-46.38
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783645	0	38	-1.0	-49.00	318.71	-0.33	-49.33
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCOC)CC1	REAL250004783646	0	40	-1.0	-46.42	323.24	1.94	-44.48
COCCS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004783647	0	37	-1.0	-46.92	300.89	1.15	-45.77
COCCN1C=CC(C(=O)[N-]S(=O)(=O)CCOC)=N1	REAL250004783648	0	35	-1.0	-54.68	318.47	-1.90	-56.58
COCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004783649	0	32	-1.0	-53.94	287.23	-3.46	-57.40
COCCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004783650	0	32	-1.0	-43.47	277.37	-1.76	-45.23
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783651	0	31	-1.0	-45.50	280.38	-0.46	-45.96
COCCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004783652	0	30	-1.0	-39.91	289.06	0.38	-39.53
COCCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004783653	0	35	-1.0	-49.48	290.60	1.33	-48.15
COCCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004783654	0	30	-1.0	-44.84	278.21	-2.13	-46.97
COCCS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004783655	0	34	-1.0	-46.92	291.31	0.08	-46.84
COCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NN1C	REAL250004783656	0	34	-1.0	-49.68	303.58	0.93	-48.75
COCCS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004783657	0	32	-1.0	-53.30	284.00	-1.91	-55.21
COCCS(=O)(=O)[N-]C(=O)C1(OC)CCCCC1	REAL250004783658	0	38	-1.0	-46.72	308.56	-0.29	-47.01
COCCS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004783659	0	37	-1.0	-47.59	300.70	1.00	-46.59
COCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004783660	0	38	-1.0	-50.54	310.50	0.53	-50.01
COCCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004783661	0	30	-1.0	-50.30	281.50	-1.63	-51.93
CCOC1CC(CC(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004783662	0	38	-1.0	-49.49	325.14	0.14	-49.35
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783663	0	43	0.0	-37.26	338.90	1.84	-35.42
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783663	1	43	0.0	-37.23	338.87	1.83	-35.40
CCCN1CCCCC1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783663	1	42	-1.0	-49.00	336.06	-0.37	-49.37
COCCS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004783664	0	32	-1.0	-42.73	282.42	-3.82	-46.55
C=CCC(C(=O)[N-]S(=O)(=O)CCOC)C1=CC=CC=C1	REAL250004783665	0	38	-1.0	-46.60	328.45	3.45	-43.15
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004783666	0	34	-1.0	-44.40	303.67	-0.54	-44.94
COCCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004783667	0	31	-1.0	-45.53	271.98	0.04	-45.49
CCC1=NC(C(=O)[N-]S(=O)(=O)CCOC)=CO1	REAL250004783668	0	30	-1.0	-50.40	280.36	-3.55	-53.95
CCOC1=NC(C(=O)[N-]S(=O)(=O)CCOC)=CO1	REAL250004783669	0	31	-1.0	-49.00	291.67	-5.13	-54.13
COCCS(=O)(=O)[N-]C(=O)C1CCCCS1(=O)=O	REAL250004783670	0	34	-1.0	-60.88	303.72	-3.25	-64.13
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(Cl)=C1	REAL250004783671	0	30	-1.0	-43.10	293.28	-0.21	-43.31
COCCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004783672	0	35	-1.0	-47.50	294.16	1.26	-46.24
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004783673	0	29	-1.0	-55.08	282.88	0.78	-54.30
COCCS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004783674	0	32	-1.0	-54.15	288.20	-0.41	-54.56
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)CCOC	REAL250004783675	0	45	0.0	-38.11	361.32	2.58	-35.53
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)CCOC	REAL250004783675	1	45	0.0	-38.10	361.31	2.58	-35.52
CCCCCCN(C)CC(=O)[N-]S(=O)(=O)CCOC	REAL250004783675	1	44	-1.0	-45.11	359.60	0.32	-44.79
COCCS(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O	REAL250004783676	0	38	-1.0	-57.21	321.36	0.51	-56.70
COCCS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004783677	0	37	-1.0	-46.13	299.59	1.15	-44.98
COCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004783678	0	34	-1.0	-47.23	298.93	1.64	-45.59
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)CCOC)C=N1	REAL250004783679	0	33	-1.0	-45.89	304.31	-3.82	-49.71
COCCS(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004783680	0	28	-1.0	-45.08	284.39	0.68	-44.40
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004783681	0	33	-1.0	-54.13	298.58	-0.09	-54.22
COCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004783682	0	37	-1.0	-53.52	318.22	1.11	-52.41
COCCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004783683	0	31	-1.0	-48.38	272.06	0.11	-48.27
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004783684	0	32	-1.0	-46.31	294.07	1.38	-44.93
COCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004783685	0	34	-1.0	-44.86	295.29	0.79	-44.07
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004783686	0	32	-1.0	-48.14	299.60	1.42	-46.72
COCCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004783687	0	32	-1.0	-58.47	297.62	-1.66	-60.13
CCOCC1(C(=O)[N-]S(=O)(=O)CCOC)CC1	REAL250004783688	0	35	-1.0	-50.26	304.93	0.34	-49.92
COCCS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004783689	0	35	-1.0	-50.75	293.55	0.30	-50.45
COCCS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004783690	0	29	-1.0	-47.83	281.75	-0.12	-47.95
CCC1CCCCC1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783691	0	40	-1.0	-45.86	312.17	1.64	-44.22
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783692	0	39	-1.0	-47.86	314.09	1.06	-46.80
COCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004783693	0	37	-1.0	-44.25	307.95	1.16	-43.09
COCCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004783694	0	41	0.0	-53.85	332.38	1.90	-51.95
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004783695	0	28	-1.0	-46.29	265.14	-0.19	-46.48
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004783696	0	28	-1.0	-42.78	289.29	0.85	-41.93
CCCCC(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783697	0	36	-1.0	-45.96	303.66	0.98	-44.98
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C1CC1	REAL250004783698	0	36	-1.0	-44.62	318.61	0.75	-43.87
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1C	REAL250004783699	0	31	-1.0	-46.36	289.51	1.58	-44.78
COCCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004783700	0	35	-1.0	-46.73	287.78	-1.07	-47.80
COCCS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004783701	0	34	-1.0	-48.09	284.06	-0.80	-48.89
COCCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004783702	0	24	-1.0	-48.27	246.08	-2.51	-50.78
COCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004783703	0	30	-1.0	-52.68	286.45	-1.18	-53.86
COCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004783704	0	29	-1.0	-40.98	281.08	-0.27	-41.25
COCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004783705	0	34	-1.0	-43.16	298.39	0.93	-42.23
COCCS(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004783706	0	41	-1.0	-45.55	336.83	0.48	-45.07
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004783707	0	38	-1.0	-51.12	325.36	3.11	-48.01
COCCS(=O)(=O)[N-]C(=O)C(OC)C1=CN(C)N=C1	REAL250004783708	0	35	-1.0	-52.32	317.88	-1.09	-53.41
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783709	0	34	-1.0	-49.89	286.88	-0.86	-50.75
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C(C)=O)=C1	REAL250004783710	0	36	-1.0	-46.02	318.26	1.70	-44.32
COCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004783711	0	31	-1.0	-41.77	293.52	-0.20	-41.97
COCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004783712	0	31	-1.0	-43.40	278.87	0.18	-43.22
COCCS(=O)(=O)[N-]C(=O)CC1=C(C)SC(C)=N1	REAL250004783713	0	33	-1.0	-50.07	308.27	-0.48	-50.55
COCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CS1	REAL250004783714	0	33	-1.0	-46.13	310.00	-0.37	-46.50
COCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004783715	0	39	0.0	-39.56	302.20	0.38	-39.18
COCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004783715	1	38	-1.0	-43.92	302.43	-1.66	-45.58
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004783716	0	32	-1.0	-44.50	295.85	-0.86	-45.36
CCC1=C(C(=O)[N-]S(=O)(=O)CCOC)C=CO1	REAL250004783717	0	31	-1.0	-49.29	281.86	-0.03	-49.32
COCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1=CC=CC=C1	REAL250004783718	0	38	-1.0	-48.50	325.85	2.94	-45.56
COCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F	REAL250004783719	0	33	-1.0	-38.31	290.15	0.17	-38.14
COCCS(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004783720	0	31	-1.0	-54.41	297.77	-0.66	-55.07
COCCS(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004783721	0	34	-1.0	-50.26	306.89	-2.23	-52.49
COCCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004783722	0	35	-1.0	-47.07	292.84	-1.01	-48.08
COCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004783723	0	32	-1.0	-47.03	292.38	-1.72	-48.75
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004783724	0	32	-1.0	-55.10	284.00	0.49	-54.61
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)=NC2=C1	REAL250004783725	0	33	-1.0	-51.79	303.22	-1.80	-53.59
COCCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)OC2=CC=C1	REAL250004783726	0	33	-1.0	-61.35	302.82	-1.60	-62.95
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCOCC1	REAL250004783727	0	41	-1.0	-47.51	321.04	-0.25	-47.76
COCCS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004783728	0	35	-1.0	-46.08	291.84	-1.22	-47.30
COCCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004783729	0	41	-1.0	-47.84	318.55	2.06	-45.78
COCCS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004783730	0	27	-1.0	-50.91	266.57	-1.31	-52.22
COCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004783731	0	34	-1.0	-49.96	301.86	0.59	-49.37
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CCOC)=C1	REAL250004783732	0	33	-1.0	-47.60	297.55	0.16	-47.44
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004783733	0	27	-1.0	-42.39	271.47	-0.83	-43.22
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004783734	0	36	-1.0	-52.02	310.72	0.91	-51.11
COCCS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004783735	0	31	-1.0	-50.82	290.34	-2.73	-53.55
COCCS(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004783736	0	32	-1.0	-45.64	290.50	0.55	-45.09
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004783737	0	30	-1.0	-44.50	287.77	-0.90	-45.40
COCCS(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004783738	0	34	-1.0	-46.21	306.80	1.23	-44.98
COCCS(=O)(=O)[N-]C(=O)CN1C=CC(C)=CC1=O	REAL250004783739	0	34	-1.0	-56.13	307.64	0.40	-55.73
COCCS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004783740	0	31	-1.0	-46.00	290.54	-1.51	-47.51
COCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004783741	0	40	-1.0	-44.53	330.30	2.12	-42.41
COCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004783742	0	36	-1.0	-43.17	308.84	0.43	-42.74
COCCS(=O)(=O)[N-]C(=O)CC1CCCC(OC)C1	REAL250004783743	0	41	-1.0	-49.35	332.24	0.50	-48.85
COCCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004783744	0	32	-1.0	-46.29	293.70	1.74	-44.55
COCCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004783745	0	33	-1.0	-47.48	287.33	-1.53	-49.01
COCCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004783746	0	30	-1.0	-48.10	269.13	-2.44	-50.54
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC(C)C	REAL250004783747	0	40	-1.0	-49.67	333.74	3.09	-46.58
COCCS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004783748	0	32	-1.0	-48.97	282.26	-0.32	-49.29
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004783749	0	30	-1.0	-46.59	276.41	-0.63	-47.22
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004783750	0	30	-1.0	-42.63	272.06	-0.47	-43.10
COCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004783751	0	36	-1.0	-50.92	319.18	-1.32	-52.24
COCCS(=O)(=O)[N-]C(=O)COC1CCC(C)CC1	REAL250004783752	0	41	-1.0	-49.84	337.24	1.71	-48.13
COCCS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004783753	0	29	-1.0	-47.80	282.40	-1.68	-49.48
COCCS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004783754	0	35	-1.0	-46.82	291.63	-1.05	-47.87
COCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004783755	0	33	-1.0	-54.09	300.70	1.35	-52.74
COCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1OC	REAL250004783756	0	34	-1.0	-58.99	304.43	-0.33	-59.32
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783757	0	37	-1.0	-46.84	309.13	0.75	-46.09
COCCS(=O)(=O)[N-]C(=O)CCC(=O)OC(C)(C)C	REAL250004783758	0	39	-1.0	-43.83	332.38	0.95	-42.88
COCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004783759	0	30	-1.0	-45.64	282.50	-4.75	-50.39
COCCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004783760	0	32	-1.0	-45.48	276.72	-1.76	-47.24
COCCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004783761	0	25	-1.0	-48.06	257.05	-1.01	-49.07
COCCS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004783762	0	29	-1.0	-45.82	277.01	-0.01	-45.83
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1Cl	REAL250004783763	0	31	-1.0	-49.85	293.56	1.67	-48.18
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=N1	REAL250004783764	0	34	-1.0	-51.65	305.06	-1.24	-52.89
CCC(C)CCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783765	0	36	-1.0	-45.29	300.80	0.85	-44.44
CCOC1(C(=O)[N-]S(=O)(=O)CCOC)CCCC1	REAL250004783766	0	38	-1.0	-46.89	313.33	-0.07	-46.96
COCCS(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004783767	0	32	-1.0	-55.80	298.16	-3.97	-59.77
CC[C@H](C)[C@H](NC(C)=O)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783768	0	40	-1.0	-55.96	328.73	0.11	-55.85
COCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004783769	0	32	-1.0	-52.78	287.46	0.36	-52.42
COCCS(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004783770	0	33	-1.0	-51.66	293.98	-1.54	-53.20
CCC1OCCC1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783771	0	35	-1.0	-46.73	293.54	-1.11	-47.84
COCCS(=O)(=O)[N-]C(=O)COCC1=NC=C(C)O1	REAL250004783772	0	34	-1.0	-53.86	313.90	-3.07	-56.93
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(COC)S1	REAL250004783773	0	31	-1.0	-47.70	301.39	-2.65	-50.35
COCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004783774	0	32	-1.0	-46.50	281.56	-1.89	-48.39
COCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=N1	REAL250004783775	0	36	-1.0	-50.78	320.75	-2.13	-52.91
COCCS(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004783776	0	42	-1.0	-45.02	341.73	2.15	-42.87
COCCS(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004783777	0	40	-1.0	-47.08	333.33	0.07	-47.01
COCCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004783778	0	28	-1.0	-49.88	272.66	0.21	-49.67
COCCS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004783779	0	31	-1.0	-50.27	281.29	-0.25	-50.52
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004783780	0	35	-1.0	-48.43	309.92	2.48	-45.95
COCCS(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004783781	0	41	-1.0	-46.84	332.80	3.07	-43.77
COCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004783782	0	25	-1.0	-48.20	264.53	-0.05	-48.25
COCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=C1	REAL250004783783	0	37	-1.0	-48.89	324.54	1.43	-47.46
COCCS(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004783784	0	34	-1.0	-50.05	309.94	1.48	-48.57
COCCS(=O)(=O)[N-]C(=O)COCC1=CC=NN1C	REAL250004783785	0	35	-1.0	-51.51	317.33	-0.92	-52.43
COCCS(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004783786	0	35	-1.0	-49.97	298.54	-0.45	-50.42
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1C	REAL250004783787	0	30	-1.0	-42.14	287.76	-0.24	-42.38
CCCC1=NC(C(=O)[N-]S(=O)(=O)CCOC)=CO1	REAL250004783788	0	33	-1.0	-49.89	301.86	-2.78	-52.67
COCCS(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004783789	0	34	-1.0	-50.08	311.97	-2.00	-52.08
COCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004783790	0	32	0.0	-55.86	290.07	2.43	-53.43
COCCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004783790	1	31	-1.0	-45.30	286.65	1.92	-43.38
COCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004783791	0	31	-1.0	-51.04	286.23	-0.12	-51.16
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004783792	0	32	-1.0	-47.57	290.80	-0.96	-48.53
COCCS(=O)(=O)[N-]C(=O)C1(OC)CCOCC1	REAL250004783793	0	36	-1.0	-46.61	290.38	-0.94	-47.55
COCCS(=O)(=O)[N-]C(=O)C1=C(COC)N=CS1	REAL250004783794	0	31	-1.0	-48.95	296.45	-2.79	-51.74
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004783795	0	36	-1.0	-51.38	314.76	2.92	-48.46
COCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004783796	0	34	-1.0	-51.24	300.86	0.41	-50.83
COCCS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004783797	0	34	-1.0	-44.12	302.21	0.38	-43.74
COCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1COC	REAL250004783798	0	35	-1.0	-53.18	315.83	-2.17	-55.35
COCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004783799	0	28	-1.0	-49.92	279.49	-1.45	-51.37
COCCS(=O)(=O)[N-]C(=O)C=CC1(C)CCOCC1	REAL250004783800	0	39	-1.0	-48.28	319.64	-0.21	-48.49
COCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004783801	0	35	-1.0	-51.06	301.59	0.85	-50.21
COCCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004783802	0	35	-1.0	-46.32	292.38	0.93	-45.39
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(C)C2	REAL250004783803	0	36	-1.0	-59.04	315.51	1.98	-57.06
COCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004783804	0	34	-1.0	-50.48	311.92	-0.84	-51.32
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004783805	0	33	-1.0	-49.32	300.63	1.02	-48.30
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C2=C1CCC2	REAL250004783806	0	38	-1.0	-52.90	322.48	3.01	-49.89
COCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004783807	0	28	-1.0	-48.60	268.94	0.14	-48.46
COCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C(C)=C1	REAL250004783808	0	37	-1.0	-57.59	325.02	0.22	-57.37
COCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004783809	0	33	-1.0	-47.01	300.27	-1.92	-48.93
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783810	0	33	-1.0	-39.89	292.49	1.02	-38.87
COCCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004783811	0	35	-1.0	-45.68	293.62	1.42	-44.26
COCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1F	REAL250004783812	0	34	-1.0	-49.86	308.84	1.82	-48.04
COCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(C)=C1	REAL250004783813	0	36	-1.0	-45.50	319.71	0.78	-44.72
COCCS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004783814	0	32	-1.0	-43.67	293.05	-0.07	-43.74
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)C)O1	REAL250004783815	0	36	-1.0	-47.49	319.03	-2.18	-49.67
COCCS(=O)(=O)[N-]C(=O)C(CC(C)C)CC(C)C	REAL250004783816	0	45	-1.0	-45.73	353.96	3.25	-42.48
COCCS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004783817	0	36	-1.0	-53.72	319.32	1.19	-52.53
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004783818	0	37	-1.0	-47.83	301.06	1.03	-46.80
COCCS(=O)(=O)[N-]C(=O)C1CC12CCSCC2	REAL250004783819	0	36	-1.0	-46.55	311.74	1.55	-45.00
COCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=CS1	REAL250004783820	0	33	-1.0	-47.10	304.10	-0.50	-47.60
COCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2N=C1C	REAL250004783821	0	33	-1.0	-44.23	298.11	0.73	-43.50
COCCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004783822	0	25	-1.0	-44.46	258.22	-1.03	-45.49
COCCS(=O)(=O)[N-]C(=O)CN1C=C(C(C)=O)N=N1	REAL250004783823	0	32	-1.0	-49.34	302.62	-2.37	-51.71
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004783824	0	37	-1.0	-47.38	316.05	1.68	-45.70
COCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004783825	0	35	-1.0	-49.73	305.72	-2.40	-52.13
COCCS(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004783826	0	40	-1.0	-47.15	315.19	1.54	-45.61
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783827	0	33	-1.0	-44.07	290.99	-1.24	-45.31
COCCS(=O)(=O)[N-]C(=O)CC1CCOCC1OC	REAL250004783828	0	39	-1.0	-45.53	324.57	-1.96	-47.49
COCCS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004783829	0	36	-1.0	-45.25	304.07	0.97	-44.28
CCCC1CCCC1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783830	0	40	-1.0	-48.27	327.48	2.11	-46.16
COCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004783831	0	28	-1.0	-46.61	277.79	-1.44	-48.05
COCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004783832	0	35	-1.0	-48.16	305.38	0.16	-48.00
COCCS(=O)(=O)[N-]C(=O)CCCC(=O)C(C)(C)C	REAL250004783833	0	41	-1.0	-53.28	345.58	1.43	-51.85
COCCS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004783834	0	26	-1.0	-45.59	271.43	-0.06	-45.65
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004783835	0	38	-1.0	-51.74	316.55	2.96	-48.78
COCCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004783836	0	24	-1.0	-50.24	244.62	-2.11	-52.35
CCC1CCCC1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783837	0	37	-1.0	-47.83	301.29	1.16	-46.67
COCCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004783838	0	33	-1.0	-49.63	291.72	-1.18	-50.81
COCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004783839	0	32	-1.0	-58.87	287.33	-0.96	-59.83
COCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004783840	0	37	-1.0	-47.76	298.83	1.37	-46.39
COCCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004783841	0	30	-1.0	-45.99	285.12	-0.86	-46.85
COCCS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004783842	0	32	-1.0	-52.58	287.77	-0.97	-53.55
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004783843	0	33	-1.0	-52.50	285.47	-0.08	-52.58
COCCS(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)C(C)(C)C	REAL250004783844	0	40	-1.0	-43.44	326.63	-0.85	-44.29
COCCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004783845	0	29	-1.0	-46.44	277.12	0.27	-46.17
COCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004783846	0	31	-1.0	-43.57	283.21	0.52	-43.05
COCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004783847	0	34	-1.0	-50.60	306.23	-0.39	-50.99
COCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004783848	0	34	-1.0	-49.32	303.33	-0.65	-49.97
COCCS(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004783849	0	31	-1.0	-45.32	292.35	-0.35	-45.67
COCCS(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004783850	0	38	-1.0	-45.90	310.10	-0.52	-46.42
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCOC)=N1	REAL250004783851	0	30	-1.0	-48.49	280.20	-2.59	-51.08
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783852	0	33	-1.0	-52.92	297.67	-4.90	-57.82
COCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C1CC1	REAL250004783853	0	34	-1.0	-46.77	312.26	0.89	-45.88
COCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004783854	0	31	-1.0	-55.81	291.59	-2.07	-57.88
COCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004783855	0	36	-1.0	-59.30	318.26	0.66	-58.64
COCCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004783856	0	30	-1.0	-50.91	270.10	-0.45	-51.36
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004783857	0	30	-1.0	-41.99	275.41	-1.86	-43.85
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)N=C1C	REAL250004783858	0	37	-1.0	-46.75	320.66	1.37	-45.38
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004783859	0	34	-1.0	-58.46	307.95	1.86	-56.60
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CCOC)=N1	REAL250004783860	0	33	-1.0	-48.92	298.80	-2.04	-50.96
COCCS(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004783861	0	33	-1.0	-50.30	302.21	-0.09	-50.39
COCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=C1	REAL250004783862	0	30	-1.0	-55.28	293.46	-0.01	-55.29
COCCS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004783863	0	32	-1.0	-46.56	283.46	0.77	-45.79
COCCS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004783864	0	38	-1.0	-47.40	300.33	1.48	-45.92
COCCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2N=C1	REAL250004783865	0	34	-1.0	-57.10	307.80	0.85	-56.25
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C=C1	REAL250004783866	0	38	-1.0	-54.50	324.90	1.91	-52.59
COCCS(=O)(=O)[N-]C(=O)C(F)=CC1CCCCC1	REAL250004783867	0	38	-1.0	-44.72	323.97	2.07	-42.65
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004783868	0	28	-1.0	-48.73	272.45	0.13	-48.60
COCCS(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004783869	0	34	-1.0	-50.39	308.65	-0.59	-50.98
CCCC(OC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783870	0	34	-1.0	-47.14	297.59	-0.29	-47.43
COCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004783871	0	27	-1.0	-52.54	268.03	-0.89	-53.43
COCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004783872	0	31	-1.0	-52.64	286.66	-2.70	-55.34
COCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004783873	0	25	-1.0	-52.61	255.92	-0.48	-53.09
COCCS(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004783874	0	37	-1.0	-46.37	309.30	-0.95	-47.32
COCCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004783875	0	24	-1.0	-46.81	245.78	-2.41	-49.22
COCCS(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004783876	0	33	-1.0	-56.65	295.67	-2.24	-58.89
COCCS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004783877	0	35	-1.0	-45.34	291.21	-1.04	-46.38
COCCS(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004783878	0	38	-1.0	-48.87	315.22	0.61	-48.26
COCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004783879	0	30	-1.0	-51.04	276.87	-3.53	-54.57
COCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004783880	0	28	-1.0	-45.99	278.57	1.07	-44.92
COCCS(=O)(=O)[N-]C(=O)CCN1N=CN(C)C1=O	REAL250004783881	0	34	-1.0	-55.70	311.64	0.08	-55.62
COCCS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004783882	0	32	-1.0	-50.28	293.38	-0.88	-51.16
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004783883	0	30	-1.0	-47.13	283.93	-0.92	-48.05
COCCS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004783884	0	30	-1.0	-44.56	288.17	-0.85	-45.41
COCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004783885	0	33	-1.0	-50.43	299.35	-1.89	-52.32
COCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004783886	0	37	-1.0	-43.49	298.90	1.18	-42.31
COCCS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004783887	0	35	-1.0	-54.13	302.50	-0.55	-54.68
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCOC)O1	REAL250004783888	0	33	-1.0	-47.41	298.21	-2.78	-50.19
COCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004783889	0	31	-1.0	-48.91	286.31	-2.64	-51.55
COCCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004783890	0	34	-1.0	-45.79	288.91	0.63	-45.16
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004783891	0	28	-1.0	-50.34	276.44	-1.07	-51.41
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)S1	REAL250004783892	0	34	-1.0	-45.17	315.52	1.81	-43.36
COCCS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004783893	0	35	-1.0	-50.70	299.73	-2.26	-52.96
COCCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004783894	0	32	-1.0	-43.94	283.97	0.41	-43.53
COCCS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004783895	0	30	-1.0	-54.00	278.30	-3.86	-57.86
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCOC	REAL250004783896	0	33	-1.0	-49.62	307.18	2.19	-47.43
COCCS(=O)(=O)[N-]C(=O)C1(COC)CCOCC1	REAL250004783897	0	39	-1.0	-47.37	319.69	-1.81	-49.18
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004783898	0	36	-1.0	-51.72	315.87	0.51	-51.21
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004783899	0	36	-1.0	-58.34	318.01	2.60	-55.74
CCOC(=O)C(C)(C)CC(=O)[N-]S(=O)(=O)CCOC	REAL250004783900	0	39	-1.0	-42.05	330.73	0.86	-41.19
COCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)SC=N1	REAL250004783901	0	33	-1.0	-52.41	303.16	-0.54	-52.95
COCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004783902	0	31	-1.0	-59.45	292.55	-1.30	-60.75
COCCS(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004783903	0	37	-1.0	-46.20	319.77	2.39	-43.81
COCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004783904	0	30	-1.0	-44.60	287.47	-0.74	-45.34
COCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004783905	0	31	-1.0	-45.91	287.86	0.03	-45.88
COCCS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004783906	0	31	-1.0	-46.95	292.16	-0.76	-47.71
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N1	REAL250004783907	0	32	-1.0	-44.44	303.19	-1.32	-45.76
COCCS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004783908	0	33	-1.0	-61.05	302.73	1.14	-59.91
COCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004783909	0	35	-1.0	-51.95	313.69	0.36	-51.59
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCOC)O1	REAL250004783910	0	36	-1.0	-46.89	319.71	-2.01	-48.90
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004783911	0	33	-1.0	-47.19	298.47	-0.06	-47.25
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783912	0	37	-1.0	-48.76	310.33	-1.10	-49.86
COCCS(=O)(=O)[N-]C(=O)CC1=NC=CC=C1OC	REAL250004783913	0	34	-1.0	-53.72	305.37	-1.36	-55.08
COCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)CC2	REAL250004783914	0	38	-1.0	-44.24	310.75	1.53	-42.71
COCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004783915	0	29	-1.0	-44.01	262.23	-2.56	-46.57
COCCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004783916	0	31	-1.0	-45.42	281.50	0.25	-45.17
CCC1=C(C(=O)[N-]S(=O)(=O)CCOC)C=CN1C	REAL250004783917	0	35	-1.0	-55.80	305.49	1.21	-54.59
COCCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004783918	0	28	-1.0	-48.04	279.30	-0.93	-48.97
COCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004783919	0	34	-1.0	-44.43	294.50	0.73	-43.70
COCCS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004783920	0	37	-1.0	-44.89	299.71	1.16	-43.73
COCCS(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004783921	0	34	-1.0	-49.48	311.37	-0.36	-49.84
COCCS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004783922	0	34	-1.0	-50.44	307.35	0.98	-49.46
COCCS(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004783923	0	31	-1.0	-44.84	287.36	0.41	-44.43
CCOC1CC(C(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004783924	0	35	-1.0	-46.02	303.94	-0.63	-46.65
COCCS(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004783925	0	34	-1.0	-50.43	311.33	-0.39	-50.82
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004783926	0	35	-1.0	-49.13	314.39	0.29	-48.84
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004783927	0	34	-1.0	-47.34	304.81	0.69	-46.65
COCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004783928	0	35	-1.0	-45.57	298.86	-2.63	-48.20
COCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004783929	0	33	-1.0	-43.57	296.79	0.81	-42.76
COCCS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004783930	0	38	-1.0	-48.33	321.95	1.09	-47.24
COCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004783931	0	36	-1.0	-46.00	300.11	-0.68	-46.68
COCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004783932	0	38	-1.0	-46.29	306.58	1.96	-44.33
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C1CC1	REAL250004783933	0	37	-1.0	-48.76	323.19	1.63	-47.13
COCCS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004783934	0	38	-1.0	-49.20	311.35	1.68	-47.52
COCCS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004783935	0	35	-1.0	-48.91	296.22	1.34	-47.57
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004783936	0	29	-1.0	-51.44	272.16	-1.86	-53.30
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004783937	0	33	-1.0	-50.86	280.09	-1.42	-52.28
COCCS(=O)(=O)[N-]C(=O)C(C)CC1=CN(C)N=C1	REAL250004783938	0	37	-1.0	-48.06	323.16	0.13	-47.93
COCCS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004783939	0	39	-1.0	-44.99	325.57	1.75	-43.24
COCCS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004783940	0	35	-1.0	-46.26	289.66	-0.95	-47.21
COCCS(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004783941	0	38	-1.0	-50.05	316.06	0.09	-49.96
COCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004783942	0	34	-1.0	-49.32	290.81	0.07	-49.25
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004783943	0	31	-1.0	-45.41	295.72	-0.46	-45.87
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783944	0	33	-1.0	-41.27	290.48	0.38	-40.89
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CCOC	REAL250004783945	0	37	-1.0	-49.06	307.69	0.14	-48.92
COCCS(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004783946	0	40	-1.0	-48.00	322.02	1.64	-46.36
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004783947	0	33	-1.0	-48.81	300.96	0.91	-47.90
COCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(Cl)=N1	REAL250004783948	0	27	-1.0	-48.09	279.46	-1.38	-49.47
COCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004783949	0	31	-1.0	-56.55	281.92	-1.16	-57.71
COCCS(=O)(=O)[N-]C(=O)CC(C)C1=CN(C)N=C1	REAL250004783950	0	37	-1.0	-46.98	322.36	0.19	-46.79
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004783951	0	35	-1.0	-48.42	309.93	2.48	-45.94
COCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC(C)=C2O1	REAL250004783952	0	36	-1.0	-51.71	317.84	1.89	-49.82
COCCS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004783953	0	27	-1.0	-43.06	271.37	-0.75	-43.81
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783954	0	42	-1.0	-45.35	336.69	2.73	-42.62
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783955	0	39	-1.0	-46.49	316.75	1.40	-45.09
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)=O)S1	REAL250004783956	0	29	-1.0	-43.80	291.17	-1.72	-45.52
COCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004783957	0	36	-1.0	-46.80	299.66	0.07	-46.73
COCCS(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004783958	0	35	-1.0	-57.09	305.30	-0.17	-57.26
COCCS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004783959	0	31	-1.0	-45.50	276.95	-0.66	-46.16
COCCS(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004783960	0	37	-1.0	-44.31	306.80	-0.86	-45.17
CCCCCCOC(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004783961	0	43	-1.0	-48.34	362.79	2.19	-46.15
COCCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004783962	0	34	-1.0	-49.47	288.94	0.70	-48.77
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOC)=N1	REAL250004783963	0	33	-1.0	-53.56	297.75	0.05	-53.51
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004783964	0	33	-1.0	-54.21	294.13	-0.20	-54.41
COCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004783965	0	32	-1.0	-51.79	296.62	-0.99	-52.78
COCCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004783966	0	38	-1.0	-49.16	324.07	2.97	-46.19
COCCS(=O)(=O)[N-]C(=O)CCC1=C(C)N=CS1	REAL250004783967	0	33	-1.0	-44.65	306.94	-0.36	-45.01
COCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004783968	0	36	-1.0	-51.51	314.44	2.02	-49.49
COCCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004783969	0	31	-1.0	-44.33	283.07	0.37	-43.96
COCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=N1	REAL250004783970	0	34	-1.0	-52.04	308.27	-0.76	-52.80
C=CCC1(C(=O)[N-]S(=O)(=O)CCOC)CCCC1	REAL250004783971	0	38	-1.0	-46.72	311.81	2.31	-44.41
COCCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004783972	0	32	-1.0	-51.21	296.46	-2.47	-53.68
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)OC)C1	REAL250004783973	0	37	-1.0	-52.18	320.26	0.65	-51.53
CCCN1CC(C(=O)[N-]S(=O)(=O)CCOC)CC1=O	REAL250004783974	0	38	-1.0	-43.58	327.92	-0.23	-43.81
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004783975	0	27	-1.0	-41.67	261.48	-0.72	-42.39
COCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004783976	0	33	-1.0	-47.28	280.44	0.87	-46.41
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(Cl)C=C1C	REAL250004783977	0	30	-1.0	-42.00	287.72	-0.20	-42.20
COCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004783978	0	38	-1.0	-47.36	331.23	3.21	-44.15
CCCC1=C(C(=O)[N-]S(=O)(=O)CCOC)C=CN1	REAL250004783979	0	35	-1.0	-54.65	307.11	0.37	-54.28
COCCS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004783980	0	37	-1.0	-47.33	314.86	0.24	-47.09
COCCN1C=C(C(=O)[N-]S(=O)(=O)CCOC)N=N1	REAL250004783981	0	34	-1.0	-48.81	314.24	-3.34	-52.15
COCCS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004783982	0	30	-1.0	-49.45	284.30	0.47	-48.98
COCCS(=O)(=O)[N-]C(=O)C(C)C(=O)OC(C)(C)C	REAL250004783983	0	39	-1.0	-51.33	329.27	1.54	-49.79
COCCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004783984	0	35	-1.0	-46.51	291.31	1.32	-45.19
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004783985	0	31	-1.0	-46.51	280.82	1.19	-45.32
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004783986	0	31	-1.0	-57.67	285.26	0.17	-57.50
COCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004783987	0	28	-1.0	-46.31	263.13	-0.22	-46.53
COCCS(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004783988	0	36	-1.0	-48.03	319.50	1.23	-46.80
COCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1Cl	REAL250004783989	0	31	-1.0	-56.01	297.57	-0.85	-56.86
COCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004783990	0	35	-1.0	-43.10	300.46	-1.34	-44.44
CCN1CC(C(=O)[N-]S(=O)(=O)CCOC)CCC1=O	REAL250004783991	0	38	-1.0	-42.98	321.93	-0.35	-43.33
COCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004783992	0	34	-1.0	-45.04	298.96	-0.47	-45.51
COCCS(=O)(=O)[N-]C(=O)C1=COC2=C(C)C=CC=C12	REAL250004783993	0	34	-1.0	-53.32	309.17	1.44	-51.88
COCCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004783994	0	29	-1.0	-47.12	267.48	0.19	-46.93
COCCS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004783995	0	37	-1.0	-45.46	293.86	1.00	-44.46
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)CCOC)N=N1	REAL250004783996	0	34	-1.0	-49.68	314.88	-1.09	-50.77
COCCS(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004783997	0	32	-1.0	-51.11	296.62	-0.97	-52.08
COCCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004783998	0	34	-1.0	-46.63	290.54	0.76	-45.87
COCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004783999	0	28	-1.0	-42.77	273.18	0.10	-42.67
C=CCC1(C(=O)[N-]S(=O)(=O)CCOC)CCOCC1	REAL250004784000	0	39	-1.0	-45.14	316.65	0.19	-44.95
COCCS(=O)(=O)[N-]C(=O)C1=CON=C1COC	REAL250004784001	0	31	-1.0	-46.98	289.77	-2.50	-49.48
COCCS(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004784002	0	38	-1.0	-46.92	313.64	1.74	-45.18
COCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004784003	0	35	-1.0	-46.95	297.59	1.27	-45.68
COCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004784004	0	31	-1.0	-53.56	285.21	-2.03	-55.59
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCOC)=N1	REAL250004784005	0	31	-1.0	-56.65	284.80	-0.95	-57.60
COCCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004784006	0	35	-1.0	-47.79	300.91	1.40	-46.39
COCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004784007	0	36	-1.0	-57.14	310.60	1.71	-55.43
COCCS(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004784008	0	35	-1.0	-45.97	305.71	-0.80	-46.77
COCCS(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004784009	0	36	-1.0	-44.04	311.98	0.76	-43.28
COCCS(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004784010	0	31	-1.0	-40.22	292.53	0.65	-39.57
COCCS(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004784011	0	34	-1.0	-52.97	309.76	0.92	-52.05
COCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(C)C	REAL250004784012	0	37	-1.0	-45.85	320.10	1.08	-44.77
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC(C)=N1	REAL250004784013	0	35	-1.0	-46.66	314.43	-0.09	-46.75
COCCS(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004784014	0	41	-1.0	-47.01	324.16	2.44	-44.57
COCCS(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004784015	0	33	-1.0	-55.67	296.23	-2.58	-58.25
COCCS(=O)(=O)[N-]C(=O)CC(C)CCC=C(C)C	REAL250004784016	0	43	-1.0	-44.67	351.67	2.87	-41.80
COCCS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004784017	0	31	-1.0	-55.05	284.05	-1.12	-56.17
COCCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004784018	0	31	-1.0	-49.61	272.59	0.33	-49.28
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004784019	0	33	-1.0	-53.91	296.15	0.93	-52.98
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCOC)N=N1	REAL250004784020	0	31	-1.0	-50.42	293.36	-1.85	-52.27
COCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004784021	0	34	-1.0	-50.22	304.48	-1.28	-51.50
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004784022	0	40	-1.0	-47.54	331.91	2.08	-45.46
COCCS(=O)(=O)[N-]C(=O)C1(C)CCC2=CC=CC=C21	REAL250004784023	0	38	-1.0	-49.04	321.55	2.89	-46.15
COCCS(=O)(=O)[N-]C(=O)C12CC(C(=O)OC)(C1)C2	REAL250004784024	0	35	-1.0	-46.45	315.58	0.69	-45.76
COCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1C	REAL250004784025	0	37	-1.0	-50.07	322.34	0.18	-49.89
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004784026	0	30	-1.0	-45.37	287.76	-0.34	-45.71
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004784027	0	40	-1.0	-51.48	335.79	2.85	-48.63
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004784028	0	35	-1.0	-51.21	308.83	2.63	-48.58
COCCS(=O)(=O)[N-]C(=O)CN1N=C(C)N(C)C1=O	REAL250004784029	0	34	-1.0	-59.56	311.64	-0.56	-60.12
COCCS(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004784030	0	36	-1.0	-51.10	316.49	1.11	-49.99
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004784031	0	29	-1.0	-47.15	275.04	-1.10	-48.25
COCCS(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004784032	0	43	-1.0	-45.25	336.10	2.49	-42.76
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(N(C)C)C=N1	REAL250004784033	0	34	-1.0	-52.19	305.29	-1.63	-53.82
COCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004784034	0	34	-1.0	-47.03	301.79	0.56	-46.47
COCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004784035	0	34	-1.0	-50.77	303.41	1.61	-49.16
COCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004784036	0	34	-1.0	-48.30	301.74	0.55	-47.75
COCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004784037	0	32	-1.0	-49.28	289.10	0.71	-48.57
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004784038	0	37	-1.0	-46.54	305.01	1.29	-45.25
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004784039	0	33	-1.0	-48.69	300.61	1.02	-47.67
COCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004784040	0	35	-1.0	-54.89	305.71	0.18	-54.71
COCCS(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004784041	0	41	-1.0	-47.27	330.74	2.45	-44.82
COCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004784042	0	38	-1.0	-46.89	322.17	2.77	-44.12
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004784043	0	35	-1.0	-47.92	302.79	1.68	-46.24
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004784044	0	36	-1.0	-47.24	295.30	1.40	-45.84
COCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004784045	0	34	-1.0	-41.50	299.58	1.03	-40.47
CCN1C=CC(CC(=O)[N-]S(=O)(=O)CCOC)=N1	REAL250004784046	0	34	-1.0	-55.27	305.58	-0.26	-55.53
COCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1SC	REAL250004784047	0	31	-1.0	-55.46	290.34	-0.44	-55.90
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(SC)=N1	REAL250004784048	0	31	-1.0	-50.15	298.96	-0.19	-50.34
COCCS(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O	REAL250004784049	0	37	-1.0	-54.80	318.12	-2.11	-56.91
COCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004784050	0	38	-1.0	-48.37	318.35	2.18	-46.19
COCCS(=O)(=O)[N-]C(=O)CC(OC)C(F)(F)F	REAL250004784051	0	31	-1.0	-41.55	290.01	-1.03	-42.58
COCCS(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004784052	0	35	-1.0	-45.37	315.06	1.26	-44.11
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004784053	0	36	-1.0	-47.10	298.16	0.59	-46.51
COCCS(=O)(=O)[N-]C(=O)CN1C=NC(C(N)=O)=N1	REAL250004784054	0	31	-1.0	-58.13	294.85	-4.04	-62.17
COCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004784055	0	35	-1.0	-51.16	315.05	-1.83	-52.99
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(OC)=C1	REAL250004784056	0	33	-1.0	-44.32	309.26	0.25	-44.07
COCCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2C=N1	REAL250004784057	0	34	-1.0	-65.03	307.60	2.29	-62.74
COCCS(=O)(=O)[N-]C(=O)CC1(C#N)CCCCC1	REAL250004784058	0	38	-1.0	-50.94	314.71	1.03	-49.91
COCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(F)(F)F	REAL250004784059	0	33	-1.0	-40.85	290.18	0.21	-40.64
COCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004784060	0	35	-1.0	-47.21	306.88	0.78	-46.43
COCCS(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004784061	0	36	-1.0	-44.64	303.57	-0.38	-45.02
COCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004784062	0	37	-1.0	-47.54	305.72	1.03	-46.51
COCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004784063	0	31	-1.0	-54.38	292.67	-1.81	-56.19
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)CCOC	REAL250004784064	0	38	-1.0	-43.72	331.80	-1.25	-44.97
COCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004784065	0	35	-1.0	-51.11	313.53	0.69	-50.42
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004784066	0	36	-1.0	-51.27	307.75	0.61	-50.66
COCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004784067	0	32	-1.0	-42.23	294.27	0.96	-41.27
COCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004784068	0	32	-1.0	-46.92	291.51	0.45	-46.47
COCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004784069	0	28	-1.0	-48.44	269.76	-0.87	-49.31
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004784070	0	37	-1.0	-51.09	316.48	2.20	-48.89
COCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC(C)=N1	REAL250004784071	0	37	-1.0	-45.68	320.91	0.12	-45.56
COCCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004784072	0	35	-1.0	-46.89	291.26	1.25	-45.64
COCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004784073	0	36	-1.0	-47.97	319.75	0.92	-47.05
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004784074	0	31	-1.0	-50.00	287.62	1.35	-48.65
COCCS(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004784075	0	36	-1.0	-47.47	302.63	-1.48	-48.95
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004784076	0	36	-1.0	-51.07	313.37	0.63	-50.44
COCCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004784077	0	31	-1.0	-46.33	287.16	0.61	-45.72
COCCCOCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004784078	0	38	-1.0	-44.09	332.70	-1.96	-46.05
COCCS(=O)(=O)[N-]C(=O)C1=CN=CC(COC)=C1	REAL250004784079	0	34	-1.0	-48.20	309.72	-1.55	-49.75
COCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004784080	0	31	-1.0	-48.23	283.32	-0.11	-48.34
COCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004784081	0	32	-1.0	-53.26	287.43	-0.07	-53.33
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CCOC	REAL250004784082	0	36	-1.0	-44.72	308.96	0.95	-43.77
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004784083	0	31	-1.0	-42.69	281.37	-2.43	-45.12
COCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004784084	0	36	-1.0	-57.10	307.73	1.66	-55.44
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004784085	0	35	-1.0	-49.57	308.83	2.64	-46.93
COCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004784086	0	38	-1.0	-49.31	310.80	1.14	-48.17
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1C	REAL250004784087	0	38	-1.0	-48.48	327.75	3.00	-45.48
COCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004784088	0	36	-1.0	-50.25	314.40	1.53	-48.72
COCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCCC1	REAL250004784089	0	41	-1.0	-49.48	329.83	1.74	-47.74
COCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004784090	0	34	-1.0	-45.34	302.15	0.61	-44.73
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)CC2=C1	REAL250004784091	0	36	-1.0	-49.36	316.51	1.14	-48.22
COCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004784092	0	41	-1.0	-47.19	328.40	2.33	-44.86
COCCS(=O)(=O)[N-]C(=O)C1=CC(COC)=CS1	REAL250004784093	0	32	-1.0	-50.08	306.11	-0.82	-50.90
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784094	0	35	-1.0	-50.76	292.25	0.26	-50.50
COCCS(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004784095	0	38	-1.0	-46.41	312.02	-0.27	-46.68
COCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004784096	0	32	-1.0	-50.99	289.58	-1.98	-52.97
COCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004784097	0	31	-1.0	-50.86	288.81	-1.74	-52.60
COCCS(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004784098	0	35	-1.0	-47.97	300.76	1.42	-46.55
COCCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004784099	0	31	-1.0	-44.01	284.43	0.30	-43.71
COCCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004784100	0	28	-1.0	-53.36	269.59	-1.34	-54.70
COCCS(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004784101	0	38	-1.0	-46.83	313.34	1.55	-45.28
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004784102	0	38	-1.0	-46.24	323.38	-0.02	-46.26
COCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004784103	0	27	-1.0	-56.72	260.04	-1.30	-58.02
COCCS(=O)(=O)[N-]C(=O)C1(COC)CCCCC1	REAL250004784104	0	41	-1.0	-49.30	328.03	0.57	-48.73
COCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1C	REAL250004784105	0	40	-1.0	-46.19	336.26	2.90	-43.29
COCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C(F)F)O1	REAL250004784106	0	31	-1.0	-45.61	295.01	0.19	-45.42
COCCS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004784107	0	32	-1.0	-46.49	285.45	-2.45	-48.94
COCCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004784108	0	33	-1.0	-49.19	292.82	-1.55	-50.74
COCCS(=O)(=O)[N-]C(=O)CC1(C#N)CCOCC1	REAL250004784109	0	36	-1.0	-48.60	306.26	-1.30	-49.90
COCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004784110	0	34	-1.0	-44.70	300.84	0.58	-44.12
COCCS(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004784111	0	41	-1.0	-48.25	318.33	2.38	-45.87
COCCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004784112	0	29	-1.0	-43.14	276.40	-1.35	-44.49
COCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004784113	0	41	-1.0	-46.23	334.87	2.73	-43.50
CCCC(OCC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004784114	0	37	-1.0	-48.92	314.78	0.49	-48.43
COCCS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004784115	0	32	-1.0	-46.10	282.11	-1.59	-47.69
COCCS(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004784116	0	36	-1.0	-48.23	308.53	2.82	-45.41
CCOC(C(=O)[N-]S(=O)(=O)CCOC)C1CC1	REAL250004784117	0	35	-1.0	-49.18	306.12	0.89	-48.29
COCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(SC)O1	REAL250004784118	0	32	-1.0	-48.23	303.28	0.26	-47.97
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004784119	0	29	-1.0	-48.28	282.20	0.70	-47.58
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004784120	0	37	-1.0	-51.15	319.82	2.44	-48.71
COCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004784121	0	32	-1.0	-49.39	293.68	-0.24	-49.63
COCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004784122	0	36	-1.0	-44.24	312.17	0.58	-43.66
COCCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004784123	0	27	-1.0	-50.42	265.50	-1.71	-52.13
COCCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004784124	0	27	-1.0	-45.23	254.44	-5.27	-50.50
COCCS(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004784125	0	31	-1.0	-54.04	296.84	-0.60	-54.64
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN2C=CN=C12	REAL250004784126	0	34	-1.0	-59.56	307.45	1.98	-57.58
COCCS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004784127	0	38	-1.0	-47.24	315.59	1.98	-45.26
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784128	0	34	-1.0	-45.57	301.88	0.30	-45.27
COCCS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004784129	0	31	-1.0	-46.10	283.93	0.69	-45.41
COCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004784129	1	32	0.0	-42.85	287.35	1.20	-41.65
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1C	REAL250004784130	0	35	-1.0	-50.49	303.65	0.54	-49.95
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)CCOC)=C1	REAL250004784131	0	34	-1.0	-64.17	305.23	-0.80	-64.97
COCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004784132	0	28	-1.0	-44.02	273.60	-0.82	-44.84
COCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004784133	0	37	-1.0	-47.68	324.83	2.44	-45.24
CCOC1(C(=O)[N-]S(=O)(=O)CCOC)CCC1	REAL250004784134	0	35	-1.0	-46.91	298.54	-0.68	-47.59
CCN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784135	0	31	-1.0	-44.17	295.40	0.04	-44.13
CCCCC(C(=O)[N-]S(=O)(=O)CCOC)C(C)C	REAL250004784136	0	42	-1.0	-45.74	334.82	2.59	-43.15
COCCS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004784137	0	35	-1.0	-47.82	301.05	0.32	-47.50
COCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004784138	0	38	-1.0	-46.49	315.55	1.98	-44.51
COCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004784139	0	28	-1.0	-55.07	278.61	-1.31	-56.38
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(OC)C=C1	REAL250004784140	0	36	-1.0	-48.89	321.36	0.94	-47.95
COCCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004784141	0	25	-1.0	-48.48	264.55	-0.04	-48.52
COCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CS1	REAL250004784142	0	32	-1.0	-46.09	300.55	1.43	-44.66
COCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004784143	0	33	-1.0	-51.22	300.20	-1.60	-52.82
CCOCCOCCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004784144	0	41	-1.0	-49.86	354.51	-0.84	-50.70
COCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(SC)=C1	REAL250004784145	0	32	-1.0	-47.71	306.39	0.44	-47.27
COCCS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004784146	0	31	-1.0	-49.42	283.99	-0.97	-50.39
COCCS(=O)(=O)[N-]C(=O)CCC1=CC(OC)=NO1	REAL250004784147	0	34	-1.0	-42.95	311.34	-2.50	-45.45
COCCS(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004784148	0	34	-1.0	-47.55	309.11	0.79	-46.76
COCCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004784149	0	25	-1.0	-49.05	264.52	-0.11	-49.16
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004784150	0	39	-1.0	-48.98	327.12	0.41	-48.57
CCC(CC(=O)[N-]S(=O)(=O)CCOC)C(C)(C)C	REAL250004784151	0	42	-1.0	-45.20	323.87	1.46	-43.74
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784152	0	34	-1.0	-46.09	300.72	1.94	-44.15
COCCS(=O)(=O)[N-]C(=O)C1=C(COC)SC=C1	REAL250004784153	0	32	-1.0	-50.67	301.42	-0.82	-51.49
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004784154	0	35	-1.0	-53.98	313.32	2.28	-51.70
COCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004784155	0	37	-1.0	-43.68	312.98	1.50	-42.18
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C)=C1	REAL250004784156	0	38	-1.0	-48.69	331.34	3.15	-45.54
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004784157	0	28	-1.0	-47.96	276.67	-0.48	-48.44
COCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004784158	0	27	-1.0	-47.16	264.52	-4.03	-51.19
COCCS(=O)(=O)[N-]C(=O)C=CC1=CN=C(C)S1	REAL250004784159	0	31	-1.0	-47.98	299.22	-0.40	-48.38
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004784160	0	30	-1.0	-49.88	280.84	-0.41	-50.29
COCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004784161	0	33	-1.0	-56.55	296.14	-1.83	-58.38
CCOC(C(=O)[N-]S(=O)(=O)CCOC)C(C)C	REAL250004784162	0	37	-1.0	-48.25	310.46	0.85	-47.40
COCCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004784163	0	37	-1.0	-44.25	312.66	-1.83	-46.08
COCCS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004784164	0	34	-1.0	-43.75	293.23	-2.10	-45.85
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784165	0	30	-1.0	-44.41	277.60	-0.81	-45.22
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004784166	0	32	-1.0	-46.91	294.39	0.74	-46.17
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004784167	0	33	-1.0	-62.88	296.08	-3.76	-66.64
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CCOC	REAL250004784168	0	34	-1.0	-43.85	294.89	-2.72	-46.57
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1F	REAL250004784169	0	31	-1.0	-53.18	290.75	1.30	-51.88
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004784170	0	28	-1.0	-50.80	260.50	-0.63	-51.43
COCCS(=O)(=O)[N-]C(=O)[C@@H](CC(C)C)NC(C)=O	REAL250004784171	0	40	-1.0	-56.07	333.18	-0.22	-56.29
COCCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)C=CC2=N1	REAL250004784172	0	34	-1.0	-57.70	309.76	1.50	-56.20
COCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004784173	0	30	-1.0	-45.27	274.16	-2.62	-47.89
COCCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004784174	0	31	-1.0	-58.18	285.30	0.86	-57.32
COCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004784175	0	33	-1.0	-45.07	297.48	-0.22	-45.29
COCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004784176	0	31	-1.0	-49.00	289.55	0.88	-48.12
COCCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004784177	0	35	-1.0	-49.21	291.60	1.24	-47.97
COCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004784178	0	31	-1.0	-50.81	277.96	0.43	-50.38
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCCO1	REAL250004784179	0	41	-1.0	-49.62	327.03	1.10	-48.52
COCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=CC=C21	REAL250004784180	0	34	-1.0	-58.83	309.37	0.37	-58.46
COCCS(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004784181	0	38	-1.0	-48.43	311.41	0.16	-48.27
COCCS(=O)(=O)[N-]C(=O)CN1CC(=O)N(C)C1=O	REAL250004784182	0	33	-1.0	-49.90	304.79	-1.93	-51.83
COCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004784183	0	36	-1.0	-47.22	299.03	-0.77	-47.99
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004784184	0	34	-1.0	-49.85	290.31	-0.53	-50.38
COCCS(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004784185	0	29	-1.0	-49.31	286.83	-0.35	-49.66
COCCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004784186	0	28	-1.0	-49.74	277.42	-0.45	-50.19
COCCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004784187	0	35	-1.0	-47.89	300.76	1.57	-46.32
COCCS(=O)(=O)[N-]C(=O)CCCCCCSC	REAL250004784188	0	40	-1.0	-45.78	352.73	2.48	-43.30
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004784189	0	35	-1.0	-61.00	304.32	-1.07	-62.07
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004784190	0	32	-1.0	-47.02	300.68	1.44	-45.58
COCCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004784191	0	32	-1.0	-44.63	280.23	-1.74	-46.37
COCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004784192	0	35	-1.0	-47.53	294.51	1.62	-45.91
COCCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004784193	0	35	-1.0	-48.29	295.64	1.19	-47.10
COCCS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004784194	0	38	-1.0	-49.82	303.00	1.28	-48.54
COCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1C	REAL250004784195	0	34	-1.0	-46.53	299.09	-1.29	-47.82
COCCS(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004784196	0	36	-1.0	-53.09	316.70	1.74	-51.35
COCCS(=O)(=O)[N-]C(=O)C1(C)CCC(F)(F)CC1	REAL250004784197	0	37	-1.0	-42.67	308.65	1.11	-41.56
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004784198	0	34	-1.0	-43.54	293.72	-0.13	-43.67
COCCN1C=C(C(=O)[N-]S(=O)(=O)CCOC)C=N1	REAL250004784199	0	35	-1.0	-47.51	319.24	-1.85	-49.36
COCCS(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004784200	0	38	-1.0	-46.68	329.74	3.00	-43.68
COCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004784201	0	31	-1.0	-58.96	282.98	-0.97	-59.93
COCCS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004784202	0	35	-1.0	-44.48	294.23	-1.13	-45.61
COCCS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004784203	0	36	-1.0	-47.05	285.61	1.03	-46.02
CCN1C=C(C(=O)[N-]S(=O)(=O)CCOC)C(C)=N1	REAL250004784204	0	34	-1.0	-50.22	303.70	-0.34	-50.56
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004784205	0	31	-1.0	-43.81	297.84	-0.37	-44.18
COCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004784206	0	30	-1.0	-50.44	288.84	-0.34	-50.78
CCOC(C(=O)[N-]S(=O)(=O)CCOC)C1CCOC1	REAL250004784207	0	39	-1.0	-47.22	329.25	-0.39	-47.61
COCCS(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004784208	0	42	-1.0	-42.74	314.45	1.19	-41.55
COCCS(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004784209	0	38	-1.0	-47.59	338.08	3.31	-44.28
CCC1(C(=O)[N-]S(=O)(=O)CCOC)CCNC1=O	REAL250004784210	0	35	-1.0	-47.16	292.98	-2.47	-49.63
COCCS(=O)(=O)[N-]C(=O)C1=NC=C(OC)C=C1F	REAL250004784211	0	31	-1.0	-53.30	289.55	-2.03	-55.33
COCCS(=O)(=O)[N-]C(=O)C(C)CN1C=CC(C)=N1	REAL250004784212	0	37	-1.0	-45.83	325.76	0.46	-45.37
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004784213	0	30	-1.0	-52.64	280.64	-0.67	-53.31
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004784214	0	30	-1.0	-41.59	277.27	-0.68	-42.27
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004784215	0	39	-1.0	-48.59	335.07	0.79	-47.80
COCCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004784216	0	26	-1.0	-43.09	263.18	-1.04	-44.13
COCCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004784217	0	28	-1.0	-47.02	276.62	-1.64	-48.66
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC)S1	REAL250004784218	0	34	-1.0	-48.71	315.64	1.82	-46.89
CCOCCCCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004784219	0	40	-1.0	-46.81	342.03	0.50	-46.31
COCCS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004784220	0	35	-1.0	-53.85	302.04	0.44	-53.41
COCCS(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004784221	0	39	-1.0	-45.12	307.37	0.02	-45.10
COCCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004784222	0	30	-1.0	-44.52	281.17	1.65	-42.87
COCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004784223	0	33	-1.0	-55.97	300.73	0.92	-55.05
CCOC(C(=O)[N-]S(=O)(=O)CCOC)C1CCCC1	REAL250004784224	0	41	-1.0	-48.50	339.46	2.06	-46.44
COCCS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004784225	0	35	-1.0	-48.04	301.62	1.62	-46.42
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCOC)=C1C	REAL250004784226	0	34	-1.0	-49.60	301.38	-0.46	-50.06
COCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004784227	0	35	-1.0	-48.76	316.85	0.66	-48.10
COCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004784228	0	31	-1.0	-52.16	285.61	-1.34	-53.50
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CCOC)N=C1	REAL250004784229	0	36	-1.0	-52.06	318.39	0.91	-51.15
COCCS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004784230	0	36	-1.0	-51.93	297.70	0.11	-51.82
COCCS(=O)(=O)[N-]C(=O)C1=NC=CN=C1SC	REAL250004784231	0	30	-1.0	-51.85	288.72	-2.04	-53.89
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004784232	0	31	-1.0	-49.30	290.01	-2.02	-51.32
COCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004784233	0	30	-1.0	-48.60	279.43	-3.28	-51.88
COCCS(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004784234	0	35	-1.0	-60.79	301.39	-0.03	-60.82
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004784235	0	40	-1.0	-48.86	318.33	1.67	-47.19
COCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004784236	0	31	-1.0	-53.79	292.53	-0.41	-54.20
COCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)S1	REAL250004784237	0	34	-1.0	-46.98	312.52	1.58	-45.40
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004784238	0	30	-1.0	-49.30	281.87	-0.42	-49.72
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004784239	0	32	-1.0	-51.67	297.46	1.67	-50.00
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004784240	0	32	-1.0	-46.00	298.35	1.70	-44.30
COCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004784241	0	31	-1.0	-50.98	284.72	0.61	-50.37
COCCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004784242	0	32	-1.0	-59.61	281.00	-2.39	-62.00
COCCS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004784243	0	31	-1.0	-47.42	277.93	-4.08	-51.50
COCCS(=O)(=O)[N-]C(=O)C1(C2=CC(C)=NO2)CC1	REAL250004784244	0	34	-1.0	-44.34	305.75	1.08	-43.26
COCCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004784245	0	30	-1.0	-56.18	280.75	-1.07	-57.25
COCCS(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004784246	0	37	-1.0	-49.32	313.60	-2.47	-51.79
COCCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004784247	0	41	0.0	-55.86	316.66	1.01	-54.85
CCCC(CC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004784248	0	36	-1.0	-45.84	299.60	0.90	-44.94
COCCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004784249	0	33	-1.0	-49.17	297.46	1.87	-47.30
COCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004784250	0	28	-1.0	-54.43	278.59	0.34	-54.09
COCCS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CO1	REAL250004784251	0	41	-1.0	-49.07	332.92	1.08	-47.99
COCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004784252	0	36	-1.0	-43.63	299.76	0.65	-42.98
COCCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004784253	0	35	-1.0	-45.93	290.20	1.17	-44.76
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCOC)=C1C	REAL250004784254	0	35	-1.0	-54.96	305.61	1.37	-53.59
COCCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004784255	0	33	-1.0	-57.85	305.60	-0.09	-57.94
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C(C)C	REAL250004784256	0	38	-1.0	-45.14	316.67	-0.45	-45.59
COCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004784257	0	31	-1.0	-47.99	278.73	0.09	-47.90
COCCS(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004784258	0	38	-1.0	-46.46	316.72	0.16	-46.30
COCCS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004784259	0	32	-1.0	-45.06	283.16	-3.37	-48.43
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC	REAL250004784260	0	34	-1.0	-55.29	298.80	-0.08	-55.37
COCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004784261	0	29	-1.0	-48.32	282.05	0.59	-47.73
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=N1	REAL250004784262	0	30	-1.0	-49.04	292.22	-0.01	-49.05
COCCS(=O)(=O)[N-]C(=O)C1=COC(C(C)(C)C)=N1	REAL250004784263	0	36	-1.0	-50.57	320.64	-2.40	-52.97
COCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004784264	0	35	-1.0	-45.95	306.51	1.93	-44.02
COCCS(=O)(=O)[N-]C(=O)CCC1CC(C)(C)CO1	REAL250004784265	0	41	-1.0	-47.13	340.65	0.38	-46.75
COCCS(=O)(=O)[N-]C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004784266	0	41	-1.0	-48.15	342.92	2.50	-45.65
COCCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004784267	0	32	-1.0	-49.83	278.81	-0.79	-50.62
COCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004784268	0	36	-1.0	-39.35	280.34	0.78	-38.57
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004784269	0	36	-1.0	-45.89	306.91	-0.03	-45.92
COCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004784270	0	28	-1.0	-56.70	278.63	0.28	-56.42
COCCS(=O)(=O)[N-]C(=O)C1=NN(CC(C)C)C=C1	REAL250004784271	0	37	-1.0	-56.15	321.97	0.63	-55.52
COCCS(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004784272	0	40	-1.0	-45.71	346.41	3.48	-42.23
COCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004784273	0	38	-1.0	-50.60	318.75	0.24	-50.36
COCCS(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004784274	0	35	-1.0	-47.45	297.92	-1.37	-48.82
COCCS(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004784275	0	37	-1.0	-45.69	320.39	-2.19	-47.88
COCCS(=O)(=O)[N-]C(=O)C1=C2N=CC(C)=CN2N=C1	REAL250004784276	0	33	-1.0	-61.25	304.79	-0.00	-61.25
COCCS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004784277	0	39	-1.0	-52.66	326.02	1.12	-51.54
C=C1CCC(C(=O)[N-]S(=O)(=O)CCOC)CC1	REAL250004784278	0	35	-1.0	-45.96	296.54	1.12	-44.84
COCCS(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004784279	0	39	-1.0	-46.72	320.98	0.18	-46.54
COCCS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004784280	0	38	-1.0	-46.01	302.60	1.51	-44.50
COCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004784281	0	35	-1.0	-49.53	304.01	0.57	-48.96
COCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004784282	0	32	-1.0	-46.88	289.96	0.35	-46.53
COCCS(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004784283	0	30	-1.0	-42.16	277.43	-0.69	-42.85
COCCS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004784284	0	35	-1.0	-47.26	290.35	-0.17	-47.43
COCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004784285	0	35	-1.0	-45.42	310.86	1.46	-43.96
COCCS(=O)(=O)[N-]C(=O)CC1=C(C)N=C(C)S1	REAL250004784286	0	33	-1.0	-47.03	308.27	-0.38	-47.41
COCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004784287	0	34	-1.0	-49.59	309.25	-0.30	-49.89
CCN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784288	0	32	-1.0	-48.00	301.69	1.88	-46.12
COCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004784289	0	35	-1.0	-47.65	292.20	1.37	-46.28
COCCS(=O)(=O)[N-]C(=O)C1(OC)CCSC1	REAL250004784290	0	33	-1.0	-42.30	290.50	-1.30	-43.60
COCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004784291	0	30	-1.0	-48.47	283.20	-0.49	-48.96
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784292	0	37	-1.0	-56.02	320.68	0.83	-55.19
COCCS(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004784293	0	41	-1.0	-48.75	330.00	2.74	-46.01
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004784294	0	31	-1.0	-53.62	287.48	-0.42	-54.04
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784295	0	36	-1.0	-47.33	305.33	-0.33	-47.66
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004784296	0	35	-1.0	-58.26	301.76	-3.32	-61.58
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004784297	0	35	-1.0	-47.13	294.29	1.08	-46.05
C#CCSCC(=O)[N-]S(=O)(=O)CCOC	REAL250004784298	0	27	-1.0	-47.64	272.31	-0.02	-47.66
COCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004784299	0	38	-1.0	-47.26	330.34	3.24	-44.02
COCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)=O)=C1	REAL250004784300	0	32	-1.0	-53.02	295.27	-0.89	-53.91
COCCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004784301	0	31	-1.0	-45.28	270.43	-0.33	-45.61
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C(C)=C1	REAL250004784302	0	36	-1.0	-50.49	317.12	1.65	-48.84
COCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004784303	0	32	-1.0	-56.79	296.00	-3.40	-60.19
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004784304	0	33	-1.0	-54.85	303.77	0.93	-53.92
COCCS(=O)(=O)[N-]C(=O)C1=C2NN=C(C)C2=CC=C1	REAL250004784305	0	34	-1.0	-54.08	306.03	-0.10	-54.18
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C(C)=C1	REAL250004784306	0	35	-1.0	-43.95	318.69	1.92	-42.03
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784307	0	35	-1.0	-44.44	304.01	-0.53	-44.97
COCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004784308	0	32	-1.0	-47.40	291.28	-0.83	-48.23
COCCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004784309	0	29	-1.0	-43.39	272.94	-1.71	-45.10
COCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004784310	0	32	-1.0	-56.67	296.49	1.07	-55.60
COCCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004784311	0	35	-1.0	-46.07	294.00	1.27	-44.80
COCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004784312	0	28	-1.0	-54.79	278.62	0.40	-54.39
COCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004784313	0	32	-1.0	-64.34	294.72	-0.60	-64.94
COCCS(=O)(=O)[N-]C(=O)C1CCOC(C(C)C)C1	REAL250004784314	0	41	-1.0	-46.58	334.21	0.39	-46.19
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004784315	0	36	-1.0	-51.10	307.79	0.57	-50.53
COCCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004784316	0	34	-1.0	-52.71	294.71	0.78	-51.93
COCCS(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004784317	0	39	-1.0	-52.10	330.87	1.44	-50.66
COCCS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004784318	0	38	-1.0	-46.34	307.22	1.92	-44.42
COCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004784319	0	32	-1.0	-46.02	296.48	1.54	-44.48
CCCCC1(C(=O)[N-]S(=O)(=O)CCOC)CC1	REAL250004784320	0	37	-1.0	-49.01	317.90	1.65	-47.36
COCCS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004784321	0	30	-1.0	-53.20	278.17	-0.69	-53.89
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC(F)=C1OC	REAL250004784322	0	31	-1.0	-46.30	290.50	-0.88	-47.18
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=N1	REAL250004784323	0	30	-1.0	-49.99	293.85	-0.27	-50.26
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1(C)CC1	REAL250004784324	0	38	-1.0	-48.87	323.29	3.04	-45.83
COCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004784325	0	42	-1.0	-48.59	319.17	1.22	-47.37
COCCS(=O)(=O)[N-]C(=O)C1(C#N)CCSCC1	REAL250004784326	0	33	-1.0	-40.48	297.68	0.17	-40.31
COCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004784327	0	37	-1.0	-45.69	313.05	0.20	-45.49
COCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004784328	0	30	-1.0	-47.01	278.94	-0.70	-47.71
COCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C#N)C=C1C	REAL250004784329	0	35	-1.0	-45.88	320.88	1.76	-44.12
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004784330	0	35	-1.0	-46.84	313.46	0.13	-46.71
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004784331	0	31	-1.0	-55.85	287.52	1.87	-53.98
C=CC1(CC(=O)[N-]S(=O)(=O)CCOC)CCCCC1	REAL250004784332	0	41	-1.0	-44.57	318.42	1.80	-42.77
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784333	0	34	-1.0	-45.82	310.03	0.53	-45.29
COCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=CC=C2O1	REAL250004784334	0	34	-1.0	-51.11	310.10	1.46	-49.65
COCCS(=O)(=O)[N-]C(=O)CC1=NN(C(C)C)C=C1	REAL250004784335	0	37	-1.0	-55.35	324.27	0.28	-55.07
COCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004784336	0	35	-1.0	-48.98	309.35	0.20	-48.78
COCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004784337	0	30	-1.0	-51.20	283.97	-0.99	-52.19
COCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004784338	0	35	-1.0	-46.74	304.13	1.01	-45.73
COCCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N=CS1	REAL250004784339	0	31	-1.0	-48.01	296.75	-0.59	-48.60
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004784340	0	33	-1.0	-58.34	294.57	1.24	-57.10
COCCS(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004784341	0	33	-1.0	-47.78	300.32	0.03	-47.75
COCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004784342	0	40	0.0	-37.82	310.73	0.75	-37.07
COCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004784342	1	40	0.0	-37.12	315.66	0.87	-36.25
COCCS(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004784342	1	39	-1.0	-48.85	315.53	-1.11	-49.96
COCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004784343	0	31	-1.0	-44.85	293.24	-0.08	-44.93
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784344	0	35	-1.0	-43.95	299.21	-0.99	-44.94
COCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004784345	0	37	-1.0	-47.86	316.04	2.17	-45.69
COCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004784346	0	30	-1.0	-46.81	282.80	-3.11	-49.92
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004784347	0	30	-1.0	-49.43	282.64	-4.88	-54.31
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004784348	0	30	-1.0	-42.38	281.70	-3.21	-45.59
COCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004784349	0	33	-1.0	-42.06	285.17	0.10	-41.96
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004784350	0	32	-1.0	-46.47	281.56	-1.89	-48.36
COCCS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004784351	0	29	-1.0	-46.12	283.89	-0.67	-46.79
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004784352	0	25	-1.0	-43.98	248.49	-1.45	-45.43
COCCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004784353	0	34	-1.0	-49.00	289.40	0.75	-48.25
COCCS(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004784354	0	40	-1.0	-48.89	316.20	1.22	-47.67
COCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004784355	0	33	-1.0	-52.35	292.97	-0.11	-52.46
COCCS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004784356	0	35	-1.0	-47.77	289.64	-1.60	-49.37
COCCS(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004784357	0	32	-1.0	-49.04	311.84	-2.39	-51.43
COCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004784358	0	30	-1.0	-55.17	280.70	-1.06	-56.23
COCCS(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004784359	0	39	-1.0	-48.89	308.83	0.02	-48.87
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004784360	0	33	-1.0	-53.99	294.20	-0.17	-54.16
COCCS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004784361	0	41	0.0	-65.38	337.55	0.85	-64.53
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004784362	0	27	-1.0	-38.76	277.23	-0.82	-39.58
COCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004784363	0	35	-1.0	-58.21	305.22	0.54	-57.67
COCCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)N=C2NC=C1	REAL250004784364	0	33	-1.0	-70.59	301.84	-0.62	-71.21
COCCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)NC2=NC=C1	REAL250004784364	1	33	-1.0	-59.89	301.99	-0.62	-60.51
COCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004784365	0	35	-1.0	-46.47	310.43	0.78	-45.69
COCCS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004784366	0	38	-1.0	-44.92	304.92	-0.61	-45.53
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCOC)C=N1	REAL250004784367	0	32	-1.0	-48.71	298.37	-0.35	-49.06
COCCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)OC2	REAL250004784368	0	39	-1.0	-46.51	316.68	-0.17	-46.68
COCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004784369	0	40	-1.0	-47.77	318.37	1.59	-46.18
COCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=NS1	REAL250004784370	0	32	-1.0	-40.68	300.04	-1.08	-41.76
COCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)COC1	REAL250004784371	0	38	-1.0	-47.82	312.25	-0.74	-48.56
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004784372	0	38	-1.0	-51.43	326.11	3.01	-48.42
COCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004784373	0	30	-1.0	-58.21	278.05	-2.33	-60.54
COCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004784374	0	33	-1.0	-44.15	300.34	0.09	-44.06
COCCS(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004784375	0	40	-1.0	-47.40	324.93	1.76	-45.64
COCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004784376	0	41	-1.0	-46.70	334.96	2.29	-44.41
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004784377	0	43	-1.0	-47.41	338.99	2.15	-45.26
COCCS(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004784378	0	42	-1.0	-45.80	331.99	2.52	-43.28
COCCS(=O)(=O)[N-]C(=O)C1C2CCC(C2)C1(C)C	REAL250004784379	0	41	-1.0	-48.49	316.41	1.81	-46.68
COCCS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004784380	0	29	-1.0	-38.25	268.29	-2.26	-40.51
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCOC	REAL250004784381	0	31	-1.0	-46.59	281.62	-3.55	-50.14
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCOC)CCC1	REAL250004784382	0	35	-1.0	-43.95	300.14	1.09	-42.86
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004784383	0	29	-1.0	-47.55	284.98	0.99	-46.56
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004784384	0	31	-1.0	-52.26	291.75	-4.40	-56.66
COCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004784385	0	31	-1.0	-61.52	290.40	-4.58	-66.10
COCCS(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004784386	0	38	-1.0	-49.44	315.61	0.80	-48.64
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004784387	0	33	-1.0	-56.11	301.70	0.91	-55.20
COCCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004784388	0	34	-1.0	-43.90	304.94	1.15	-42.75
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004784389	0	30	-1.0	-50.90	282.25	-0.79	-51.69
COCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004784390	0	33	-1.0	-47.16	283.88	-1.03	-48.19
COCCS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004784391	0	37	-1.0	-45.48	315.13	1.61	-43.87
COCCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004784392	0	31	-1.0	-46.90	294.85	-1.59	-48.49
COCCS(=O)(=O)[N-]C(=O)CC1COCC(C)(C)O1	REAL250004784393	0	39	-1.0	-50.25	324.44	-0.66	-50.91
COCCS(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004784394	0	38	-1.0	-46.76	309.97	-0.58	-47.34
COCCS(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004784395	0	33	-1.0	-43.73	304.63	0.85	-42.88
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004784396	0	32	-1.0	-47.51	294.25	-1.25	-48.76
COCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)(C)C	REAL250004784397	0	37	-1.0	-44.66	308.10	1.47	-43.19
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004784398	0	38	-1.0	-48.53	313.40	2.00	-46.53
COCCS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004784399	0	35	-1.0	-51.59	297.29	-0.71	-52.30
COCCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004784400	0	35	-1.0	-46.79	286.56	1.11	-45.68
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004784401	0	34	-1.0	-51.72	303.53	0.07	-51.65
CCC1=NC(C(=O)[N-]S(=O)(=O)CCOC)=CS1	REAL250004784402	0	30	-1.0	-52.36	288.77	-1.18	-53.54
COCCS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004784403	0	38	-1.0	-46.42	307.59	1.93	-44.49
COCCS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004784404	0	38	-1.0	-45.22	307.96	1.77	-43.45
COCCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004784405	0	33	-1.0	-47.94	282.52	-0.95	-48.89
COCCS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004784406	0	38	-1.0	-49.47	311.28	1.69	-47.78
COCCS(=O)(=O)[N-]C(=O)C1(COC)CCCCO1	REAL250004784407	0	39	-1.0	-49.49	322.41	-1.41	-50.90
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004784408	0	31	-1.0	-48.26	286.83	-0.13	-48.39
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004784409	0	32	-1.0	-50.59	295.47	0.86	-49.73
COCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004784410	0	31	-1.0	-53.45	292.69	-1.15	-54.60
COCCS(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004784411	0	30	-1.0	-49.80	286.45	-0.36	-50.16
COCCS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004784412	0	36	-1.0	-49.60	297.57	1.76	-47.84
COCCS(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004784413	0	38	-1.0	-47.59	310.02	1.74	-45.85
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784414	0	37	-1.0	-48.98	315.39	2.62	-46.36
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1C(C)=O	REAL250004784415	0	33	-1.0	-57.07	300.63	-0.48	-57.55
COCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004784416	0	31	-1.0	-67.11	284.50	0.04	-67.07
COCCS(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004784417	0	34	-1.0	-52.85	309.82	0.89	-51.96
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004784418	0	32	-1.0	-48.77	291.95	1.63	-47.14
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004784419	0	32	-1.0	-47.34	298.36	1.69	-45.65
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1OC	REAL250004784420	0	33	-1.0	-49.09	307.73	1.33	-47.76
COCCS(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004784421	0	41	-1.0	-48.11	330.68	1.46	-46.65
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004784422	0	38	-1.0	-46.96	302.55	1.67	-45.29
COCCS(=O)(=O)[N-]C(=O)C1(OC)CCCCCC1	REAL250004784423	0	41	-1.0	-46.75	318.80	0.35	-46.40
COCCS(=O)(=O)[N-]C(=O)C(C)(NC(C)=O)C(C)C	REAL250004784424	0	40	-1.0	-44.01	324.45	-1.25	-45.26
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004784425	0	38	-1.0	-51.76	320.63	2.97	-48.79
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004784426	0	38	-1.0	-49.46	326.08	3.02	-46.44
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004784427	0	36	-1.0	-48.53	320.10	1.51	-47.02
COCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004784428	0	31	-1.0	-45.96	286.39	-1.30	-47.26
COCCS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004784429	0	30	-1.0	-45.65	278.15	-0.92	-46.57
COCCS(=O)(=O)[N-]C(=O)CC1=C(Cl)C=NN1C	REAL250004784430	0	31	-1.0	-45.43	298.79	-0.88	-46.31
COCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004784431	0	34	-1.0	-54.43	301.54	-0.70	-55.13
COCCS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004784432	0	32	-1.0	-49.32	282.66	-0.38	-49.70
COCCS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004784433	0	38	-1.0	-46.20	309.59	1.96	-44.24
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004784434	0	27	-1.0	-44.36	267.38	-1.32	-45.68
COCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004784435	0	31	-1.0	-64.00	286.16	1.65	-62.35
COCCS(=O)(=O)[N-]C(=O)C1=NN2C=CC=C(C)C2=C1	REAL250004784436	0	34	-1.0	-58.53	310.19	0.72	-57.81
COCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004784437	0	33	-1.0	-45.33	303.79	-1.43	-46.76
CCOCCOCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004784438	0	38	-1.0	-45.64	333.01	-1.60	-47.24
COCCS(=O)(=O)[N-]C(=O)COC1(C)CCOCC1	REAL250004784439	0	39	-1.0	-49.21	321.78	-0.97	-50.18
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004784440	0	36	-1.0	-51.20	310.58	-0.11	-51.31
COCCS(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004784441	0	35	-1.0	-51.35	297.54	-3.00	-54.35
COCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004784442	0	31	-1.0	-45.82	293.88	0.90	-44.92
COCCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)(C)C	REAL250004784443	0	40	-1.0	-43.40	326.63	-0.85	-44.25
COCCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004784444	0	31	-1.0	-48.05	276.44	0.29	-47.76
COCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004784445	0	32	-1.0	-42.23	294.27	0.96	-41.27
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004784446	0	35	-1.0	-50.91	303.43	2.53	-48.38
COCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004784447	0	28	-1.0	-47.39	279.58	-1.02	-48.41
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(C)=C1	REAL250004784448	0	35	-1.0	-49.72	309.10	0.59	-49.13
COCCS(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004784449	0	29	-1.0	-55.66	280.71	-0.23	-55.89
COCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004784450	0	32	-1.0	-45.92	290.74	0.97	-44.95
COCCS(=O)(=O)[N-]C(=O)CC1(COC)CCCC1	REAL250004784451	0	41	-1.0	-46.49	331.52	0.35	-46.14
C#CCC1(C(=O)[N-]S(=O)(=O)CCOC)CCCCO1	REAL250004784452	0	37	-1.0	-47.86	314.36	0.39	-47.47
COCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004784453	0	34	-1.0	-46.83	300.04	-1.59	-48.42
COCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004784454	0	29	-1.0	-47.15	272.60	-0.69	-47.84
COCCS(=O)(=O)[N-]C(=O)[C@H](C)CC1CCCCC1	REAL250004784455	0	43	-1.0	-46.23	341.05	2.60	-43.63
COCCS(=O)(=O)[N-]C(=O)COCC1=NOC(C)=C1	REAL250004784456	0	34	-1.0	-48.47	312.68	-0.43	-48.90
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCOC)C(C)=N1	REAL250004784457	0	37	-1.0	-49.66	325.19	0.42	-49.24
CCCN1N=CC(C(=O)[N-]S(=O)(=O)CCOC)=C1C	REAL250004784458	0	37	-1.0	-48.89	323.73	0.33	-48.56
COCCS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004784459	0	28	-1.0	-48.13	276.15	-1.20	-49.33
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004784460	0	38	-1.0	-43.96	310.30	-0.47	-44.43
CCC(C(=O)[N-]S(=O)(=O)CCOC)C(C)C	REAL250004784461	0	36	-1.0	-44.38	292.41	1.26	-43.12
COCCS(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004784462	0	30	-1.0	-49.72	278.46	-2.11	-51.83
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784463	0	35	-1.0	-49.56	307.34	2.42	-47.14
COCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004784464	0	41	-1.0	-48.91	317.67	1.65	-47.26
COCCS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004784465	0	39	-1.0	-51.37	318.40	1.24	-50.13
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004784466	0	37	-1.0	-46.99	320.44	1.27	-45.72
COCCS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004784467	0	29	-1.0	-48.17	283.50	-1.00	-49.17
COCCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004784468	0	30	-1.0	-44.30	278.40	-0.68	-44.98
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)C=C1C	REAL250004784469	0	37	-1.0	-46.67	320.61	1.42	-45.25
COCCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004784470	0	33	-1.0	-48.11	285.83	-0.96	-49.07
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004784471	0	34	-1.0	-47.21	304.97	0.72	-46.49
COCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(C)C=C1	REAL250004784472	0	40	-1.0	-45.33	338.27	3.00	-42.33
CCC1=C(C(=O)[N-]S(=O)(=O)CCOC)C=C(C)O1	REAL250004784473	0	34	-1.0	-49.67	303.77	0.80	-48.87
CCC1=CC(C(=O)[N-]S(=O)(=O)CCOC)=C(C)O1	REAL250004784474	0	34	-1.0	-48.97	303.77	0.80	-48.17
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004784475	0	36	-1.0	-52.75	305.38	0.64	-52.11
COCCS(=O)(=O)[N-]C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004784476	0	33	-1.0	-46.14	297.52	-1.39	-47.53
COCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004784477	0	32	-1.0	-42.75	282.90	-1.79	-44.54
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004784478	0	35	-1.0	-55.41	314.80	0.25	-55.16
COCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCOC1	REAL250004784479	0	39	-1.0	-48.24	323.95	-0.41	-48.65
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004784480	0	35	-1.0	-55.66	313.27	2.30	-53.36
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004784481	0	42	-1.0	-45.26	334.46	1.87	-43.39
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C)C=C1	REAL250004784482	0	38	-1.0	-48.42	331.33	3.16	-45.26
CCCC1=CC(C(=O)[N-]S(=O)(=O)CCOC)=C(C)O1	REAL250004784483	0	37	-1.0	-48.50	325.27	1.58	-46.92
COCCS(=O)(=O)[N-]C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004784484	0	34	-1.0	-55.88	305.98	-0.01	-55.89
CCC1=C(C(=O)[N-]S(=O)(=O)CCOC)OC=N1	REAL250004784485	0	30	-1.0	-47.31	276.23	-3.55	-50.86
COCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004784486	0	34	-1.0	-52.46	302.59	-2.16	-54.62
COCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004784487	0	32	-1.0	-50.93	295.96	-0.97	-51.90
COCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004784488	0	27	-1.0	-51.68	262.39	-1.90	-53.58
COCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004784489	0	37	-1.0	-47.78	304.40	0.84	-46.94
COCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=NN1C	REAL250004784490	0	37	-1.0	-46.53	317.94	0.67	-45.86
COCCS(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004784491	0	28	-1.0	-44.04	274.97	0.30	-43.74
COCCS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004784492	0	34	-1.0	-44.36	301.07	0.53	-43.83
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004784493	0	30	-1.0	-44.67	287.29	-6.39	-51.06
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004784494	0	33	-1.0	-47.20	298.02	-0.02	-47.22
COCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1	REAL250004784495	0	34	-1.0	-44.34	305.34	1.70	-42.64
COCCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004784496	0	34	-1.0	-50.74	297.17	0.70	-50.04
COCCS(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004784497	0	36	-1.0	-51.02	310.20	-2.36	-53.38
COCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004784498	0	41	-1.0	-48.91	317.67	1.65	-47.26
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784499	0	32	-1.0	-55.25	286.75	-0.25	-55.50
C#CC1(C(=O)[N-]S(=O)(=O)CCOC)CCCC1	REAL250004784500	0	33	-1.0	-48.19	290.20	0.94	-47.25
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=NN(C)C=C1	REAL250004784501	0	37	-1.0	-50.93	321.68	-0.07	-51.00
COCCS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004784502	0	32	-1.0	-58.47	283.85	0.07	-58.40
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004784503	0	31	-1.0	-46.19	293.24	-0.19	-46.38
COCCS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004784504	0	31	-1.0	-41.35	282.33	-1.09	-42.44
COCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004784505	0	38	-1.0	-48.94	304.61	1.47	-47.47
COCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004784506	0	30	-1.0	-46.23	281.67	0.93	-45.30
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004784507	0	36	-1.0	-47.29	292.06	-0.86	-48.15
COCCS(=O)(=O)[N-]C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004784508	0	32	-1.0	-45.74	297.40	-0.74	-46.48
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1Cl	REAL250004784509	0	31	-1.0	-50.06	293.57	1.67	-48.39
CCC(CCOC)C(=O)[N-]S(=O)(=O)CCOC	REAL250004784510	0	37	-1.0	-46.91	310.20	-0.24	-47.15
COCCS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004784511	0	31	-1.0	-46.86	282.28	-1.37	-48.23
COCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004784512	0	31	-1.0	-43.26	286.97	-0.33	-43.59
CCC1=C(C(=O)[N-]S(=O)(=O)CCOC)N=CS1	REAL250004784513	0	30	-1.0	-51.93	283.87	-1.13	-53.06
COCCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004784514	0	28	-1.0	-50.43	276.19	0.17	-50.26
COCCS(=O)(=O)[N-]C(=O)CCC1=CN=C(C)S1	REAL250004784515	0	33	-1.0	-44.96	310.12	-0.14	-45.10
COCCS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2C1	REAL250004784516	0	38	-1.0	-47.39	324.20	2.67	-44.72
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CCOC)=N1	REAL250004784517	0	34	-1.0	-56.26	306.30	-0.19	-56.45
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784518	0	37	-1.0	-46.23	318.52	0.96	-45.27
COCCS(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004784519	0	30	-1.0	-40.41	276.65	-0.21	-40.62
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784520	0	32	-1.0	-51.05	284.67	1.35	-49.70
COCCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004784521	0	34	-1.0	-44.46	295.54	0.66	-43.80
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004784522	0	32	-1.0	-41.42	286.98	0.86	-40.56
COCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004784523	0	35	-1.0	-51.39	305.58	1.12	-50.27
COCCS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004784524	0	34	-1.0	-45.71	289.24	-5.94	-51.65
COCCS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004784525	0	32	-1.0	-46.54	284.81	-3.37	-49.91
CCC1CC(C(=O)[N-]S(=O)(=O)CCOC)CCC1=O	REAL250004784526	0	39	-1.0	-45.22	323.69	1.17	-44.05
COCCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004784527	0	33	-1.0	-44.27	299.64	1.08	-43.19
COCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004784528	0	36	-1.0	-46.66	303.95	-0.76	-47.42
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004784529	0	34	-1.0	-54.70	301.01	0.50	-54.20
COCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1(C)C	REAL250004784530	0	38	-1.0	-42.82	311.06	-2.40	-45.22
COCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004784531	0	35	-1.0	-52.45	304.12	1.10	-51.35
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004784532	0	40	-1.0	-47.22	322.23	1.66	-45.56
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004784533	0	38	-1.0	-47.82	310.21	1.71	-46.11
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004784534	0	34	-1.0	-53.81	305.28	0.65	-53.16
COCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004784535	0	31	-1.0	-52.75	282.27	-0.86	-53.61
COCCS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004784536	0	33	-1.0	-47.33	300.53	-0.12	-47.45
COCCS(=O)(=O)[N-]C(=O)C(CC(C)C)NC(C)=O	REAL250004784537	0	40	-1.0	-43.48	329.82	-1.46	-44.94
COCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=C(C)O1	REAL250004784538	0	36	-1.0	-47.47	321.98	-1.95	-49.42
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004784539	0	33	-1.0	-45.14	300.34	-2.07	-47.21
COCCS(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004784540	0	32	-1.0	-52.25	295.62	-4.12	-56.37
COCCS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004784541	0	31	-1.0	-54.12	291.39	-0.81	-54.93
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004784542	0	33	-1.0	-43.91	304.68	0.08	-43.83
COCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004784543	0	33	-1.0	-42.66	287.11	-0.40	-43.06
COCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)S1	REAL250004784544	0	30	-1.0	-46.30	288.72	-0.91	-47.21
CCCC(CC)CC(=O)[N-]S(=O)(=O)CCOC	REAL250004784545	0	39	-1.0	-45.77	317.99	1.49	-44.28
COCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004784546	0	30	-1.0	-48.82	288.66	0.06	-48.76
COCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(C)C=C12	REAL250004784547	0	34	-1.0	-54.00	309.15	1.44	-52.56
COCCS(=O)(=O)[N-]C(=O)C1=COC2=CC(C)=CC=C12	REAL250004784548	0	34	-1.0	-52.64	309.13	1.44	-51.20
COCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004784549	0	29	-1.0	-46.37	277.99	0.53	-45.84
COCCS(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004784550	0	31	-1.0	-44.37	292.34	1.21	-43.16
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CCOC	REAL250004784551	0	33	-1.0	-41.80	306.27	-3.27	-45.07
COCCS(=O)(=O)[N-]C(=O)C1=C(COC)C=CO1	REAL250004784552	0	32	-1.0	-48.52	294.30	-1.76	-50.28
COCCS(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004784553	0	33	-1.0	-52.45	308.66	-1.50	-53.95
COCCS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004784554	0	39	-1.0	-44.50	289.79	2.85	-41.65
COCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004784555	0	31	-1.0	-47.77	284.17	-1.99	-49.76
COCCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004784556	0	30	-1.0	-46.32	273.71	-4.53	-50.85
COCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004784557	0	34	-1.0	-48.14	304.73	-0.81	-48.95
COCCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004784558	0	36	-1.0	-47.61	309.55	-1.37	-48.98
COCCS(=O)(=O)[N-]C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004784559	0	43	-1.0	-47.50	335.67	1.89	-45.61
COCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C(C)=C1	REAL250004784560	0	37	-1.0	-50.81	326.58	0.11	-50.70
COCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004784561	0	28	-1.0	-48.55	269.96	-1.86	-50.41
COCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004784562	0	31	-1.0	-44.56	279.06	0.16	-44.40
COCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004784563	0	37	-1.0	-52.38	309.63	0.67	-51.71
COCCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004784564	0	31	-1.0	-44.54	281.88	0.50	-44.04
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004784565	0	33	-1.0	-48.38	301.88	-1.98	-50.36
COCCS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004784566	0	26	-1.0	-49.41	267.90	-1.68	-51.09
COCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004784567	0	27	-1.0	-45.15	254.39	-5.26	-50.41
COCCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004784568	0	27	-1.0	-45.19	254.42	-5.26	-50.45
CCC1=C(C(=O)[N-]S(=O)(=O)CCOC)C=NN1CC	REAL250004784569	0	37	-1.0	-50.19	323.70	0.27	-49.92
CCC(CC(=O)[N-]S(=O)(=O)CCOC)C1CC1	REAL250004784570	0	37	-1.0	-44.93	307.70	1.49	-43.44
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004784571	0	36	-1.0	-50.52	313.36	0.61	-49.91
COCCS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004784572	0	33	-1.0	-47.56	294.76	-3.52	-51.08
COCCS(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004784573	0	33	-1.0	-41.03	292.08	-1.85	-42.88
COCCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004784574	0	32	-1.0	-43.63	287.90	-1.05	-44.68
COCCS(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004784575	0	32	-1.0	-47.71	292.44	-2.72	-50.43
COCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004784576	0	33	-1.0	-48.27	303.79	-0.98	-49.25
CCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CCOC)=N1	REAL250004784577	0	31	-1.0	-55.16	299.94	-0.45	-55.61
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004784578	0	30	-1.0	-47.72	284.31	-0.07	-47.79
CCC(C(=O)[N-]S(=O)(=O)CCOC)C1CCOCC1	REAL250004784579	0	41	-1.0	-47.34	322.96	-0.02	-47.36
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004784580	0	30	-1.0	-44.25	280.09	-3.70	-47.95
COCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004784581	0	38	-1.0	-46.74	321.47	-1.89	-48.63
COCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004784582	0	34	-1.0	-45.77	303.68	0.51	-45.26
COCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004784583	0	37	-1.0	-44.84	311.95	1.48	-43.36
COCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004784584	0	36	-1.0	-50.06	304.64	-0.54	-50.60
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004784585	0	33	-1.0	-60.35	301.84	-1.98	-62.33
COCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(OC)[C@H]2C1	REAL250004784586	0	39	-1.0	-46.32	322.59	0.09	-46.23
COCCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)OC2=CC=C1	REAL250004784587	0	34	-1.0	-54.70	306.67	1.65	-53.05
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004784588	0	35	-1.0	-48.46	301.70	2.42	-46.04
COCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004784589	0	41	-1.0	-46.77	328.03	2.32	-44.45
COCCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004784590	0	31	-1.0	-51.13	292.28	1.82	-49.31
COCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004784591	0	31	-1.0	-52.72	272.20	0.01	-52.71
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004784592	0	31	-1.0	-50.74	296.53	1.90	-48.84
COCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004784593	0	37	-1.0	-48.05	304.97	1.16	-46.89
CCC1=C(C(=O)[N-]S(=O)(=O)CCOC)C(C)=CO1	REAL250004784594	0	34	-1.0	-51.83	307.40	0.65	-51.18
COCCS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004784595	0	38	-1.0	-49.86	305.56	1.60	-48.26
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(OC)=C1	REAL250004784596	0	34	-1.0	-46.50	308.60	-2.14	-48.64
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)CCOC	REAL250004784597	0	40	-1.0	-43.36	323.09	-0.52	-43.88
CCSC(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004784598	0	31	-1.0	-47.68	284.98	0.03	-47.65
COCCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004784599	0	33	-1.0	-49.36	287.01	-1.97	-51.33
COCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004784600	0	36	-1.0	-42.83	298.95	0.49	-42.34
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004784601	0	37	-1.0	-47.21	306.23	1.15	-46.06
COCCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004784602	0	30	-1.0	-43.13	271.18	-0.31	-43.44
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004784603	0	33	-1.0	-45.68	292.61	-0.03	-45.71
COCCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004784604	0	35	-1.0	-51.93	302.35	0.01	-51.92
COCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004784605	0	34	-1.0	-49.20	300.16	0.62	-48.58
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1C	REAL250004784606	0	36	-1.0	-43.21	318.36	0.78	-42.43
COCCS(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004784607	0	38	-1.0	-50.59	313.67	0.04	-50.55
COCCS(=O)(=O)[N-]C(=O)CCC1=NN=C(C)N1C	REAL250004784608	0	36	-1.0	-50.38	318.82	0.76	-49.62
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CCOC)C(C)=N1	REAL250004784609	0	35	-1.0	-42.62	309.34	-0.30	-42.92
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004784610	0	39	-1.0	-48.42	312.83	-0.25	-48.67
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004784611	0	35	-1.0	-47.94	300.70	1.42	-46.52
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004784612	0	32	-1.0	-48.57	294.00	-1.01	-49.58
COCCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004784613	0	39	-1.0	-46.56	323.20	0.80	-45.76
COCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004784614	0	27	-1.0	-43.02	262.78	-1.09	-44.11
COCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004784615	0	30	-1.0	-49.05	284.17	-1.72	-50.77
CCCC1=NC(C(=O)[N-]S(=O)(=O)CCOC)=CS1	REAL250004784616	0	33	-1.0	-52.09	310.27	-0.40	-52.49
COCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1C	REAL250004784617	0	31	-1.0	-44.87	295.41	-0.23	-45.10
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004784618	0	27	-1.0	-38.42	267.33	-1.27	-39.69
COCCS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004784619	0	31	-1.0	-48.46	289.41	-1.33	-49.79
COCCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@H]1C(=O)OC	REAL250004784620	0	34	-1.0	-56.09	308.05	0.06	-56.03
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004784621	0	35	-1.0	-48.41	301.58	2.45	-45.96
COCCS(=O)(=O)[N-]C(=O)C1=NC=CC(OC)=C1F	REAL250004784622	0	31	-1.0	-58.01	289.64	-1.98	-59.99
COCCS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004784623	0	29	-1.0	-63.53	284.23	-1.22	-64.75
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004784624	0	33	-1.0	-53.03	295.47	0.38	-52.65
COCCS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004784625	0	36	-1.0	-45.22	299.02	-0.68	-45.90
COCCS(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004784626	0	33	-1.0	-49.01	305.77	-1.33	-50.34
CCN1C=NC(C(=O)[N-]S(=O)(=O)CCOC)=N1	REAL250004784627	0	30	-1.0	-59.48	279.80	-0.33	-59.81
COCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004784628	0	29	-1.0	-46.26	279.76	-0.72	-46.98
COCCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004784629	0	33	-1.0	-44.32	286.92	0.19	-44.13
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCOC	REAL250004784630	0	28	-1.0	-43.40	273.34	-0.01	-43.41
COCCS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004784631	0	37	-1.0	-46.42	308.65	1.48	-44.94
COCCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004784632	0	37	-1.0	-45.38	313.23	1.76	-43.62
COCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004784633	0	37	0.0	-39.98	296.91	0.63	-39.35
COCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004784633	1	37	0.0	-51.49	303.13	0.45	-51.04
COCCS(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004784634	0	34	-1.0	-42.20	300.71	1.19	-41.01
COCCS(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004784635	0	36	-1.0	-49.07	325.15	1.34	-47.73
COCCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004784636	0	30	-1.0	-48.31	281.95	-2.20	-50.51
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCOC	REAL250004784637	0	37	-1.0	-43.52	304.36	1.03	-42.49
CCC(CC(=O)[N-]S(=O)(=O)CCOC)OC	REAL250004784638	0	34	-1.0	-47.62	290.17	-0.46	-48.08
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004784639	0	41	-1.0	-49.32	339.34	0.53	-48.79
CCC(CC(=O)[N-]S(=O)(=O)CCOC)C1CCC1	REAL250004784640	0	40	-1.0	-45.86	321.84	1.96	-43.90
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004784641	0	34	-1.0	-48.04	304.66	0.37	-47.67
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004784642	0	34	-1.0	-46.85	304.81	0.41	-46.44
COCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CS1	REAL250004784643	0	32	-1.0	-48.15	296.16	1.43	-46.72
COCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004784644	0	38	-1.0	-47.46	301.70	1.47	-45.99
COCCS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004784645	0	33	-1.0	-40.73	287.56	-0.44	-41.17
CCCC1=C(C(=O)[N-]S(=O)(=O)CCOC)OC=N1	REAL250004784646	0	33	-1.0	-47.72	297.73	-2.77	-50.49
COCCS(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004784647	0	33	-1.0	-53.02	293.12	-0.14	-53.16
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004784648	0	34	-1.0	-45.59	299.57	-1.26	-46.85
CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)CCOC)C=C1	REAL250004784649	0	40	-1.0	-46.25	346.40	3.34	-42.91
C=CC1(CC(=O)[N-]S(=O)(=O)CCOC)CCOCC1	REAL250004784650	0	39	-1.0	-43.31	310.12	-0.54	-43.85
COCCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004784651	0	31	-1.0	-56.61	283.42	-1.27	-57.88
COCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)(C)CC1	REAL250004784652	0	43	-1.0	-48.30	331.50	1.89	-46.41
COCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004784653	0	33	-1.0	-45.31	287.95	-1.43	-46.74
COCCS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004784654	0	36	-1.0	-50.28	294.21	-0.74	-51.02
COCCS(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004784655	0	37	-1.0	-51.81	303.26	-1.37	-53.18
COCCS(=O)(=O)[N-]C(=O)C1(CC(C)=O)CCCC1	REAL250004784656	0	39	-1.0	-58.41	323.47	1.45	-56.96
COCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004784657	0	39	-1.0	-43.98	324.31	0.87	-43.11
COCCS(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004784658	0	38	-1.0	-56.13	318.29	1.36	-54.77
COCCS(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004784659	0	32	-1.0	-45.71	299.82	-0.82	-46.53
COCCS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004784660	0	37	-1.0	-48.91	311.75	1.16	-47.75
COCCS(=O)(=O)[N-]C(=O)C1=C2C(C)=CC=CN2N=C1	REAL250004784661	0	34	-1.0	-54.54	299.70	0.78	-53.76
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004784662	0	30	-1.0	-56.76	279.71	-0.82	-57.58
COCCS(=O)(=O)[N-]C(=O)C1=NC2=C(C)C=NN2C=C1	REAL250004784663	0	33	-1.0	-49.02	304.76	0.00	-49.02
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004784664	0	30	-1.0	-50.49	289.70	-0.45	-50.94
C#CCC1(C(=O)[N-]S(=O)(=O)CCOC)CCCC1	REAL250004784665	0	36	-1.0	-48.91	307.44	2.15	-46.76
COCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004784666	0	32	-1.0	-43.89	288.74	-1.51	-45.40
COCCS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004784667	0	31	-1.0	-43.24	285.70	1.21	-42.03
COCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004784668	0	34	-1.0	-51.49	306.96	0.65	-50.84
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784669	0	31	-1.0	-48.62	288.15	0.77	-47.85
COCCS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004784670	0	37	-1.0	-46.96	310.50	1.38	-45.58
COCCS(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004784671	0	30	-1.0	-42.40	280.14	-3.42	-45.82
COCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004784672	0	30	-1.0	-59.51	281.58	-1.25	-60.76
COCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C(C)C1	REAL250004784673	0	43	-1.0	-45.99	329.46	2.11	-43.88
COCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004784674	0	32	-1.0	-50.27	291.38	-1.08	-51.35
COCCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004784675	0	29	-1.0	-44.71	271.65	-0.87	-45.58
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004784676	0	32	-1.0	-48.77	291.95	1.63	-47.14
COCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004784677	0	34	-1.0	-45.84	301.01	0.41	-45.43
COCCS(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004784678	0	28	-1.0	-42.96	274.90	0.84	-42.12
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004784679	0	31	-1.0	-41.12	291.82	-0.36	-41.48
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004784680	0	36	-1.0	-49.18	320.49	-1.81	-50.99
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004784681	0	33	-1.0	-49.59	298.92	2.20	-47.39
COCCS(=O)(=O)[N-]C(=O)C1(COC)CC=CCC1	REAL250004784682	0	39	-1.0	-50.04	325.06	0.03	-50.01
COCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004784683	0	33	-1.0	-49.17	287.92	-1.39	-50.56
COCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004784684	0	36	-1.0	-48.18	304.89	0.18	-48.00
COCCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004784685	0	31	-1.0	-46.75	275.00	0.06	-46.69
COCCS(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004784686	0	30	-1.0	-61.87	277.79	-0.63	-62.50
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004784687	0	43	-1.0	-46.41	347.28	2.54	-43.87
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004784688	0	40	-1.0	-45.75	330.26	2.33	-43.42
COCCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004784689	0	32	-1.0	-50.24	279.39	-0.61	-50.85
COCCS(=O)(=O)[N-]C(=O)C(OCC(C)C)C(C)C	REAL250004784690	0	43	-1.0	-48.49	352.06	2.33	-46.16
COCCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004784691	0	30	-1.0	-52.99	279.75	1.70	-51.29
COCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004784692	0	36	-1.0	-44.85	303.96	-0.41	-45.26
COCCS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004784693	0	34	-1.0	-45.66	289.07	-1.00	-46.66
COCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004784694	0	34	-1.0	-44.28	303.11	0.78	-43.50
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOC)=C1	REAL250004784695	0	30	-1.0	-51.76	286.89	1.73	-50.03
COCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL250004784696	0	34	-1.0	-44.35	305.34	1.70	-42.65
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004784697	0	38	-1.0	-49.12	325.63	2.91	-46.21
COCCS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004784698	0	36	-1.0	-45.74	293.92	-0.88	-46.62
COCCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004784699	0	33	-1.0	-50.06	282.36	-1.34	-51.40
COCCS(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004784700	0	36	-1.0	-46.21	303.70	-0.83	-47.04
COCCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004784701	0	32	-1.0	-46.52	287.46	0.87	-45.65
COCCS(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004784702	0	32	-1.0	-60.26	293.81	-0.88	-61.14
COCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004784703	0	32	-1.0	-43.34	287.90	0.28	-43.06
COCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004784705	0	37	-1.0	-47.60	320.35	2.31	-45.29
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)C=C1C	REAL250004784706	0	34	-1.0	-44.31	302.98	-2.10	-46.41
COCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004784707	0	35	-1.0	-46.03	293.87	1.28	-44.75
COCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004784708	0	34	-1.0	-44.29	298.29	0.85	-43.44
COCCOCC=CC(=O)[N-]S(=O)(=O)CCOC	REAL250004784709	0	36	-1.0	-51.24	324.42	-1.98	-53.22
COCCS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004784710	0	35	-1.0	-46.27	296.86	1.19	-45.08
CC[C@H](CC(=O)[N-]S(=O)(=O)CCOC)C(C)C	REAL250004784711	0	39	-1.0	-45.53	310.37	1.11	-44.42
COCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004784712	0	31	-1.0	-46.06	291.41	0.81	-45.25
CCC(C(=O)[N-]S(=O)(=O)CCOC)N1C=NC=N1	REAL250004784713	0	33	-1.0	-41.29	293.93	0.92	-40.37
COCCS(=O)(=O)[N-]C(=O)CN1N=C(C)C(C)=C1C	REAL250004784714	0	37	-1.0	-51.49	323.62	0.16	-51.33
C#CCC1(C(=O)[N-]S(=O)(=O)CCOC)CCOC1	REAL250004784715	0	34	-1.0	-45.17	297.03	-0.48	-45.65
COCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=N1	REAL250004784716	0	29	-1.0	-57.49	289.49	-2.10	-59.59
COCCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004784717	0	33	-1.0	-49.37	292.17	-1.00	-50.37
COCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004784718	0	31	-1.0	-48.41	286.78	0.31	-48.10
COCCS(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004784719	0	34	-1.0	-45.86	293.96	1.39	-44.47
COCCS(=O)(=O)[N-]C(=O)CC1CCCC(C)(C)O1	REAL250004784720	0	41	-1.0	-50.34	330.86	1.14	-49.20
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784721	0	35	-1.0	-46.79	304.35	-0.93	-47.72
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004784722	0	34	-1.0	-48.34	297.48	0.57	-47.77
COCCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CN=C1	REAL250004784723	0	34	-1.0	-50.46	309.25	-0.64	-51.10
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004784724	0	34	-1.0	-46.90	308.06	-1.29	-48.19
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784725	0	34	-1.0	-49.55	307.84	1.48	-48.07
COCCS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004784726	0	34	-1.0	-48.07	292.15	-0.11	-48.18
COCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004784727	0	33	-1.0	-46.22	293.09	0.60	-45.62
CCN1N=NC(C(=O)[N-]S(=O)(=O)CCOC)=C1C	REAL250004784728	0	33	-1.0	-51.56	297.40	-1.92	-53.48
COCCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004784729	0	28	-1.0	-47.12	260.88	-2.33	-49.45
COCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C(C)=C1	REAL250004784730	0	34	-1.0	-44.84	305.44	-0.03	-44.87
COCCS(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004784731	0	37	-1.0	-49.74	312.97	1.49	-48.25
COCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004784732	0	29	-1.0	-47.86	272.89	-2.45	-50.31
COCCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004784733	0	34	-1.0	-45.48	303.74	1.09	-44.39
COCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=C(C)S1	REAL250004784734	0	28	-1.0	-48.59	286.36	0.73	-47.86
COCCS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004784735	0	30	-1.0	-47.03	276.39	-2.56	-49.59
COCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004784736	0	29	-1.0	-50.28	267.57	0.22	-50.06
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004784737	0	33	-1.0	-69.52	296.21	-0.69	-70.21
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004784738	0	38	-1.0	-49.67	334.13	3.53	-46.14
COCCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004784739	0	26	-1.0	-49.27	257.54	-2.10	-51.37
COCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004784740	0	37	-1.0	-48.27	317.60	1.21	-47.06
COCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004784741	0	35	-1.0	-45.44	303.84	1.28	-44.16
COCCS(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004784742	0	38	-1.0	-44.52	302.84	-0.80	-45.32
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004784743	0	30	-1.0	-46.17	276.99	1.82	-44.35
COCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=NN1C	REAL250004784744	0	31	-1.0	-50.79	288.85	-0.41	-51.20
COCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004784745	0	32	-1.0	-48.38	288.38	-0.43	-48.81
COCCS(=O)(=O)[N-]C(=O)CC1OCCCC1(C)C	REAL250004784746	0	41	-1.0	-49.49	325.72	0.79	-48.70
COCCS(=O)(=O)[N-]C(=O)CCC1COC(C)(C)O1	REAL250004784747	0	39	-1.0	-45.55	333.81	-0.71	-46.26
COCCS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004784748	0	29	-1.0	-48.08	274.32	-2.84	-50.92
COCCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)CO2	REAL250004784749	0	39	-1.0	-50.14	316.81	-0.11	-50.25
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004784750	0	31	-1.0	-51.87	286.82	0.88	-50.99
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)NC1=O	REAL250004784751	0	34	-1.0	-63.65	301.71	-1.08	-64.73
CCN1N=C(C(=O)[N-]S(=O)(=O)CCOC)C=C1C	REAL250004784752	0	34	-1.0	-57.28	304.63	-0.46	-57.74
COCCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004784753	0	35	-1.0	-46.41	293.90	1.42	-44.99
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784754	0	35	-1.0	-51.09	306.15	2.11	-48.98
COCCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004784755	0	30	-1.0	-46.93	281.47	-0.97	-47.90
COCCS(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004784756	0	34	-1.0	-44.53	306.93	-1.90	-46.43
COCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004784757	0	38	-1.0	-46.43	318.69	2.05	-44.38
COCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004784758	0	37	-1.0	-44.38	307.68	1.32	-43.06
COCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004784759	0	35	-1.0	-45.41	303.49	-0.32	-45.73
COCCS(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004784760	0	32	-1.0	-49.95	295.73	-1.32	-51.27
COCCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004784761	0	33	-1.0	-45.90	282.05	-1.46	-47.36
COCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1(F)F	REAL250004784762	0	35	-1.0	-46.75	304.46	1.69	-45.06
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004784763	0	40	-1.0	-47.71	319.61	1.65	-46.06
COCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004784764	0	31	-1.0	-46.70	286.98	-0.10	-46.80
COCCS(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004784765	0	37	-1.0	-43.89	309.69	0.76	-43.13
COCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004784766	0	34	-1.0	-49.80	298.99	0.41	-49.39
COCCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004784767	0	26	-1.0	-46.86	250.61	-1.55	-48.41
COCCS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004784768	0	35	-1.0	-43.80	294.60	-1.26	-45.06
COCCS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004784769	0	34	-1.0	-42.36	289.41	-3.24	-45.60
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004784770	0	30	-1.0	-53.35	276.97	-0.70	-54.05
COCCS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004784771	0	35	-1.0	-50.30	298.64	-0.32	-50.62
COCCS(=O)(=O)[N-]C(=O)CC1CC(OC)C1(C)C	REAL250004784772	0	41	-1.0	-45.59	339.21	0.26	-45.33
COCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004784773	0	31	-1.0	-57.07	282.82	-1.33	-58.40
COCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004784774	0	35	-1.0	-48.26	310.71	1.50	-46.76
COCCS(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004784775	0	35	-1.0	-51.39	300.62	1.32	-50.07
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CCOC)C2	REAL250004784776	0	36	-1.0	-46.30	311.15	1.80	-44.50
COCCS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004784777	0	32	-1.0	-50.68	280.84	0.60	-50.08
COCCS(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004784778	0	33	-1.0	-52.64	305.35	-0.79	-53.43
COCCS(=O)(=O)[N-]C(=O)CN1N=CC(Cl)=C1C	REAL250004784779	0	31	-1.0	-46.63	300.34	-0.48	-47.11
COCCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004784780	0	33	-1.0	-66.39	302.41	-0.84	-67.23
COCCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004784781	0	38	-1.0	-46.89	305.56	1.64	-45.25
COCCS(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004784782	0	36	-1.0	-48.01	314.00	2.66	-45.35
CCCOCCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004784783	0	37	-1.0	-46.66	320.53	-0.26	-46.92
COCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004784784	0	29	-1.0	-45.47	276.41	-0.10	-45.57
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004784785	0	33	-1.0	-49.68	295.39	0.83	-48.85
COCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC2=C1OCC2	REAL250004784786	0	36	-1.0	-58.59	315.98	1.89	-56.70
COCCS(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004784787	0	42	-1.0	-45.51	327.17	1.59	-43.92
COCCS(=O)(=O)[N-]C(=O)C1CC2(CC(OC)C2)C1	REAL250004784788	0	39	-1.0	-46.32	331.03	0.24	-46.08
COCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004784789	0	33	-1.0	-52.46	294.36	-0.89	-53.35
COCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004784790	0	38	-1.0	-45.06	309.94	-0.55	-45.61
COCCS(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004784791	0	38	-1.0	-59.61	314.26	-2.05	-61.66
COCCS(=O)(=O)[N-]C(=O)C1(C)CC1C(F)(F)F	REAL250004784792	0	31	-1.0	-42.62	284.79	0.46	-42.16
COCCS(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004784793	0	41	-1.0	-46.50	316.01	2.19	-44.31
COCCS(=O)(=O)[N-]C(=O)C12COC(C)(C1)CCC2	REAL250004784794	0	39	-1.0	-46.52	314.70	-0.29	-46.81
COCCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004784795	0	32	-1.0	-47.45	288.77	0.83	-46.62
COCCS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004784796	0	34	-1.0	-65.98	307.52	2.01	-63.97
COCCS(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004784797	0	35	-1.0	-47.21	299.96	1.27	-45.94
COCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004784798	0	32	-1.0	-52.24	289.74	0.55	-51.69
COCCS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004784799	0	35	-1.0	-46.41	289.25	-0.30	-46.71
COCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=N1	REAL250004784800	0	34	-1.0	-52.24	307.65	-1.91	-54.15
COCCS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004784801	0	32	-1.0	-55.75	283.56	0.21	-55.54
COCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004784802	0	30	-1.0	-48.78	279.61	-0.74	-49.52
COCCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004784803	0	35	-1.0	-46.16	302.28	1.59	-44.57
COCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004784804	0	34	-1.0	-47.75	304.94	-0.77	-48.52
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004784805	0	39	-1.0	-46.12	317.55	1.36	-44.76
COCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C(C)C	REAL250004784806	0	40	-1.0	-46.70	337.39	-0.09	-46.79
COCCS(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004784807	0	28	-1.0	-42.99	289.04	0.68	-42.31
COCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004784808	0	35	-1.0	-46.13	297.20	0.98	-45.15
COCCS(=O)(=O)[N-]C(=O)CC(C)CC(F)(F)F	REAL250004784809	0	33	-1.0	-45.11	294.69	0.45	-44.66
COCCS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004784810	0	38	-1.0	-48.19	320.42	1.95	-46.24
COCCS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004784811	0	38	-1.0	-48.82	309.63	1.64	-47.18
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2C	REAL250004784812	0	36	-1.0	-58.46	315.39	1.86	-56.60
COCCS(=O)(=O)[N-]C(=O)C1CC2=NN=C(C)N2C1	REAL250004784813	0	34	-1.0	-51.72	300.79	0.56	-51.16
COCCS(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004784814	0	36	-1.0	-47.62	304.70	-0.72	-48.34
COCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004784815	0	31	-1.0	-53.51	284.03	1.12	-52.39
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004784816	0	41	-1.0	-48.51	319.44	2.06	-46.45
COCCS(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004784817	0	41	-1.0	-45.44	327.69	2.34	-43.10
COCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004784818	0	36	-1.0	-45.82	305.31	-2.41	-48.23
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004784819	0	31	-1.0	-42.53	294.81	-0.39	-42.92
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004784820	0	28	-1.0	-52.52	260.34	-0.71	-53.23
COCCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004784821	0	31	-1.0	-44.93	274.44	0.20	-44.73
COCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C#N)C=C1	REAL250004784822	0	35	-1.0	-43.99	319.74	2.01	-41.98
COCCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004784823	0	32	-1.0	-42.61	278.95	-1.82	-44.43
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)CCOC)O1	REAL250004784824	0	38	-1.0	-51.05	316.62	0.69	-50.36
COCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004784825	0	36	-1.0	-50.61	304.77	0.36	-50.25
COCCS(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004784826	0	37	-1.0	-44.29	311.38	1.43	-42.86
COCCS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004784827	0	35	-1.0	-48.41	304.21	1.37	-47.04
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004784828	0	30	-1.0	-44.21	281.06	-0.90	-45.11
COCCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004784829	0	37	-1.0	-46.23	311.15	1.53	-44.70
COCCS(=O)(=O)[N-]C(=O)CSC1=CN(C)N=C1	REAL250004784830	0	32	-1.0	-47.69	305.73	-0.59	-48.28
COCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004784831	0	39	-1.0	-50.18	325.44	0.78	-49.40
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004784832	0	34	-1.0	-49.22	309.11	2.11	-47.11
COCCS(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004784833	0	32	-1.0	-45.11	294.45	1.13	-43.98
COCCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)N=C2C=C1	REAL250004784834	0	34	-1.0	-45.09	307.90	1.69	-43.40
COCCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=NC(C)=N1	REAL250004784835	0	33	-1.0	-54.99	301.63	-0.56	-55.55
COCCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)CC1	REAL250004784836	0	43	-1.0	-46.36	324.74	1.96	-44.40
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(C)C)CC1	REAL250004784837	0	43	-1.0	-47.57	333.54	2.21	-45.36
COCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004784838	0	30	-1.0	-50.01	280.29	-3.18	-53.19
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004784839	0	31	-1.0	-45.65	286.00	0.46	-45.19
COCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004784840	0	35	-1.0	-43.28	299.36	-2.83	-46.11
COCCS(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004784841	0	37	-1.0	-47.02	308.26	1.18	-45.84
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004784842	0	32	-1.0	-48.34	274.52	-1.95	-50.29
COCCS(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004784843	0	38	-1.0	-46.18	317.78	-0.34	-46.52
COCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004784844	0	34	-1.0	-55.80	298.71	-2.11	-57.91
COCCS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004784845	0	36	-1.0	-45.76	298.46	0.24	-45.52
COCCS(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004784846	0	33	-1.0	-42.82	299.86	-1.54	-44.36
COCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004784847	0	36	-1.0	-51.59	306.23	0.57	-51.02
COCCS(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004784848	0	40	-1.0	-46.20	315.17	1.74	-44.46
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004784849	0	32	-1.0	-52.47	287.17	1.89	-50.58
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004784850	0	28	-1.0	-45.05	259.54	-0.17	-45.22
COCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004784851	0	30	-1.0	-56.33	282.03	1.54	-54.79
COCCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)OC)C1	REAL250004784852	0	37	-1.0	-47.80	318.83	0.61	-47.19
COCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004784853	0	28	-1.0	-43.11	277.60	-2.08	-45.19
COCCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004784854	0	28	-1.0	-39.35	270.87	-1.33	-40.68
COCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004784855	0	36	-1.0	-46.33	300.54	-0.74	-47.07
COCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004784856	0	34	-1.0	-46.96	298.02	0.20	-46.76
COCCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004784857	0	31	-1.0	-48.06	298.55	-0.63	-48.69
COCCS(=O)(=O)[N-]C(=O)C1(C)CCCCNC1=O	REAL250004784858	0	38	-1.0	-40.90	302.52	-2.03	-42.93
COCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004784859	0	33	-1.0	-48.79	288.58	-0.16	-48.95
COCCS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004784860	0	38	-1.0	-48.04	317.02	2.08	-45.96
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CCOC)=C1	REAL250004784861	0	34	-1.0	-50.85	318.19	2.10	-48.75
COCCS(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004784862	0	41	-1.0	-47.61	328.03	2.32	-45.29
COCCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004784863	0	35	-1.0	-47.59	292.23	0.98	-46.61
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004784864	0	33	-1.0	-50.74	293.11	-0.20	-50.94
COCCS(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004784865	0	35	-1.0	-44.03	304.48	1.11	-42.92
COCCS(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004784866	0	36	-1.0	-56.92	319.24	0.35	-56.57
COCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004784867	0	35	-1.0	-47.96	292.77	1.44	-46.52
COCCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004784868	0	34	-1.0	-46.79	298.35	1.17	-45.62
COCCS(=O)(=O)[N-]C(=O)C12CCC(OC)(CC1)C2	REAL250004784869	0	39	-1.0	-48.39	321.82	-0.26	-48.65
COCCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004784870	0	33	-1.0	-45.09	287.54	0.22	-44.87
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004784871	0	33	-1.0	-50.77	303.75	-1.98	-52.75
COCCS(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004784872	0	38	-1.0	-47.38	325.20	-0.07	-47.45
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C2C=CC=CN21	REAL250004784873	0	34	-1.0	-53.60	301.93	1.70	-51.90
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)CCOC)=NO1	REAL250004784874	0	33	-1.0	-51.08	297.13	-0.11	-51.19
COCCS(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004784875	0	35	-1.0	-45.50	303.96	1.31	-44.19
COCCS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004784876	0	35	-1.0	-46.10	305.39	-0.53	-46.63
COCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004784876	1	35	-1.0	-46.10	305.39	-0.53	-46.63
COCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)OC(C)C1	REAL250004784877	0	41	-1.0	-47.17	331.43	0.16	-47.01
COCCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004784878	0	30	-1.0	-45.49	279.77	-1.75	-47.24
COCCS(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004784879	0	34	-1.0	-62.67	308.39	-0.70	-63.37
COCCS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004784880	0	35	-1.0	-42.74	299.12	-3.12	-45.86
CCC1=C(C(=O)[N-]S(=O)(=O)CCOC)C=CS1	REAL250004784881	0	31	-1.0	-48.37	289.20	0.89	-47.48
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004784882	0	37	0.0	-54.03	307.15	0.59	-53.44
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CCOC)N=N1	REAL250004784883	0	36	-1.0	-50.16	323.56	-0.86	-51.02
COCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C(=O)OC)C1(C)C	REAL250004784884	0	37	-1.0	-51.64	319.31	0.87	-50.77
CCCC1=CC(C(=O)[N-]S(=O)(=O)CCOC)=NN1C	REAL250004784885	0	37	-1.0	-56.30	325.65	0.17	-56.13
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)CCOC)=C1	REAL250004784886	0	37	-1.0	-45.78	323.44	0.80	-44.98
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004784887	0	43	0.0	-50.31	330.88	1.49	-48.82
COCCS(=O)(=O)[N-]C(=O)C1=NOC(CC(C)C)=C1	REAL250004784888	0	36	-1.0	-49.88	318.83	0.56	-49.32
COCCS(=O)(=O)[N-]C(=O)C1=NOC(C2CC2)=C1C	REAL250004784889	0	34	-1.0	-50.95	307.72	0.70	-50.25
COCCS(=O)(=O)[N-]C(=O)C1=CN2C(=C[NH+]=C2C)C=C1	REAL250004784890	0	34	-1.0	-45.84	308.07	1.76	-44.08
COCCS(=O)(=O)[N-]C(=O)C1=CN2C(=CN=C2C)C=C1	REAL250004784890	1	34	-1.0	-45.84	308.07	1.76	-44.08
COCCS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004784891	0	35	-1.0	-44.03	296.97	-1.03	-45.06
COCCS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004784892	0	33	-1.0	-46.64	286.26	-0.09	-46.73
COCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004784893	0	33	-1.0	-42.75	295.13	0.82	-41.93
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)CCOC	REAL250004784894	0	39	-1.0	-44.40	323.76	0.07	-44.33
COCCS(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004784895	0	35	-1.0	-41.62	298.59	-2.77	-44.39
COCCS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004784896	0	33	-1.0	-46.92	289.45	-2.94	-49.86
COCCS(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004784897	0	38	-1.0	-44.41	312.89	-0.47	-44.88
COCCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004784898	0	25	-1.0	-45.05	259.43	-0.95	-46.00
COCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004784899	0	28	-1.0	-42.99	274.12	0.22	-42.77
COCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004784900	0	34	-1.0	-44.07	297.36	0.99	-43.08
COCCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004784901	0	33	-1.0	-66.39	302.41	-0.84	-67.23
COCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004784902	0	34	-1.0	-53.08	304.93	0.74	-52.34
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1C	REAL250004784903	0	33	-1.0	-41.90	298.11	-4.18	-46.08
COCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004784904	0	36	-1.0	-44.89	314.78	0.62	-44.27
COCCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004784905	0	33	-1.0	-48.75	279.58	1.07	-47.68
COCCS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004784906	0	35	-1.0	-44.97	306.94	1.41	-43.56
COCCS(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004784907	0	34	-1.0	-57.41	296.47	1.25	-56.16
COCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004784908	0	32	-1.0	-57.12	287.99	0.53	-56.59
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC)C(F)=C1	REAL250004784909	0	34	-1.0	-53.36	307.07	2.03	-51.33
CCOC1=C(C(=O)[N-]S(=O)(=O)CCOC)C=CS1	REAL250004784910	0	32	-1.0	-55.98	302.56	0.69	-55.29
COCCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004784911	0	37	0.0	-62.63	324.49	0.79	-61.84
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004784912	0	40	0.0	-48.81	320.78	1.10	-47.71
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004784912	1	40	0.0	-48.81	320.78	1.10	-47.71
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004784913	0	35	-1.0	-48.43	309.92	2.48	-45.95
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCOC	REAL250004784914	0	38	-1.0	-49.39	324.75	2.88	-46.51
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004784915	0	43	0.0	-48.85	342.27	1.87	-46.98
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004784915	1	43	0.0	-48.85	342.27	1.87	-46.98
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004784916	0	34	-1.0	-45.94	301.81	2.13	-43.81
CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=C2OC(C)CC2=C1	REAL250004784917	0	29	-1.0	-45.88	278.37	1.16	-44.72
CCCCCCOCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004784918	0	39	-1.0	-53.94	342.69	2.45	-51.49
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004784919	0	24	-1.0	-49.94	259.23	-0.01	-49.95
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004784920	0	31	-1.0	-57.52	295.76	0.42	-57.10
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004784921	0	30	-1.0	-50.46	293.51	1.80	-48.66
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004784922	0	31	-1.0	-52.66	275.35	-0.79	-53.45
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004784923	0	27	-1.0	-50.10	272.44	1.60	-48.50
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004784924	0	30	-1.0	-56.07	291.03	1.75	-54.32
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004784925	0	31	-1.0	-55.22	296.61	1.58	-53.64
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004784926	0	28	-1.0	-55.01	280.60	1.87	-53.14
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004784927	0	36	-1.0	-52.11	301.97	2.31	-49.80
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004784928	0	27	-1.0	-48.68	272.58	1.62	-47.06
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004784929	0	30	-1.0	-54.94	290.92	1.89	-53.05
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004784930	0	30	-1.0	-52.77	286.45	2.19	-50.58
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004784931	0	30	-1.0	-50.96	286.85	-1.79	-52.75
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004784932	0	34	-1.0	-54.08	288.14	1.91	-52.17
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004784933	0	27	-1.0	-56.50	272.29	1.95	-54.55
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004784934	0	27	-1.0	-50.94	266.15	1.55	-49.39
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004784935	0	27	-1.0	-51.12	276.48	2.00	-49.12
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004784936	0	26	-1.0	-53.33	254.73	-0.29	-53.62
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004784937	0	27	-1.0	-51.36	272.36	1.18	-50.18
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004784938	0	27	-1.0	-54.27	267.84	1.04	-53.23
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004784939	0	27	-1.0	-55.26	272.74	1.20	-54.06
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004784940	0	27	-1.0	-54.29	276.49	1.99	-52.30
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004784941	0	28	-1.0	-54.86	274.70	0.76	-54.10
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004784942	0	31	-1.0	-54.81	289.16	0.80	-54.01
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004784943	0	27	-1.0	-61.01	264.31	1.54	-59.47
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004784944	0	27	-1.0	-56.67	259.76	1.48	-55.19
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004784945	0	33	-1.0	-51.68	303.53	2.87	-48.81
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004784946	0	33	-1.0	-52.72	284.30	1.64	-51.08
CCCCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004784947	0	32	-1.0	-51.17	286.62	1.41	-49.76
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004784948	0	36	-1.0	-55.73	319.91	3.40	-52.33
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004784949	0	24	-1.0	-55.22	250.92	0.35	-54.87
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004784950	0	27	-1.0	-54.81	260.50	0.14	-54.67
COC(=O)CS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004784951	0	31	-1.0	-53.24	277.48	1.59	-51.65
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004784952	0	28	-1.0	-54.46	280.89	1.86	-52.60
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004784953	0	36	-1.0	-51.84	324.94	3.54	-48.30
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004784954	0	31	-1.0	-59.02	289.23	0.78	-58.24
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004784955	0	28	-1.0	-50.73	280.56	1.89	-48.84
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004784956	0	30	-1.0	-55.17	275.81	2.10	-53.07
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004784957	0	33	-1.0	-55.47	297.19	2.77	-52.70
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004784958	0	33	-1.0	-57.47	302.56	2.80	-54.67
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004784959	0	36	-1.0	-51.35	308.73	2.49	-48.86
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004784960	0	27	-1.0	-55.08	266.17	1.55	-53.53
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004784961	0	24	-1.0	-54.39	250.94	0.41	-53.98
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004784962	0	32	-1.0	-49.61	275.32	0.88	-48.73
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004784963	0	27	-1.0	-54.39	270.70	1.61	-52.78
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004784964	0	30	-1.0	-55.24	279.70	-0.37	-55.61
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CC(=O)OC)=C1	REAL250004784965	0	33	-1.0	-50.04	305.77	-0.11	-50.15
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004784966	0	29	-1.0	-68.65	283.46	0.32	-68.33
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)C=C1	REAL250004784967	0	33	-1.0	-56.04	302.64	2.92	-53.12
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004784968	0	33	-1.0	-55.33	297.19	2.78	-52.55
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004784969	0	30	-1.0	-55.46	287.55	2.10	-53.36
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004784970	0	30	-1.0	-57.10	281.16	2.15	-54.95
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004784971	0	33	-1.0	-57.72	298.13	2.68	-55.04
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004784972	0	39	-1.0	-51.31	324.31	3.04	-48.27
COC(=O)CS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004784973	0	32	-1.0	-51.39	282.69	1.14	-50.25
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004784974	0	29	-1.0	-53.29	284.86	-0.16	-53.45
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004784975	0	27	-1.0	-54.81	264.16	-0.82	-55.63
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004784976	0	31	-1.0	-52.10	276.14	1.52	-50.58
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004784977	0	30	-1.0	-54.85	282.40	0.97	-53.88
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004784978	0	34	-1.0	-55.00	309.60	3.11	-51.89
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004784979	0	24	-1.0	-49.92	267.96	1.03	-48.89
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004784980	0	34	-1.0	-54.68	313.47	3.24	-51.44
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004784981	0	33	-1.0	-52.78	298.89	2.55	-50.23
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004784982	0	34	-1.0	-57.76	305.31	3.39	-54.37
COC(=O)CS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004784983	0	25	-1.0	-55.14	266.00	0.15	-54.99
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004784984	0	30	-1.0	-55.87	289.23	1.77	-54.10
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004784985	0	36	-1.0	-51.22	316.97	3.28	-47.94
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004784986	0	28	-1.0	-57.64	263.83	1.34	-56.30
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004784987	0	34	-1.0	-54.61	313.46	3.25	-51.36
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004784988	0	27	-1.0	-53.84	263.74	0.09	-53.75
CCSCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004784989	0	30	-1.0	-49.14	288.32	1.20	-47.94
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)O1	REAL250004784990	0	30	-1.0	-55.54	285.57	0.99	-54.55
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004784991	0	34	-1.0	-52.41	300.83	-0.38	-52.79
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004784992	0	30	-1.0	-50.38	284.57	0.26	-50.12
CCC1=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)C=NN1C	REAL250004784993	0	33	-1.0	-55.77	302.04	0.36	-55.41
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004784994	0	34	-1.0	-53.07	300.04	0.18	-52.89
COC(=O)CS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004784995	0	29	-1.0	-53.57	267.24	-1.65	-55.22
COC(=O)CS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004784996	0	29	-1.0	-49.13	276.24	0.77	-48.36
COC(=O)CS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004784997	0	37	-1.0	-54.62	318.59	1.97	-52.65
COCCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004784998	0	30	-1.0	-53.15	277.29	-1.08	-54.23
CCOC(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004784999	0	30	-1.0	-54.89	276.92	0.01	-54.88
CCOCCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785000	0	33	-1.0	-53.16	299.15	-0.11	-53.27
COC(=O)CS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004785001	0	33	-1.0	-49.63	297.92	-0.14	-49.77
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004785002	0	28	-1.0	-61.46	265.10	-0.07	-61.53
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004785003	0	31	-1.0	-52.39	294.71	0.23	-52.16
COC(=O)CS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004785004	0	31	-1.0	-54.72	288.37	0.88	-53.84
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004785005	0	30	-1.0	-56.57	281.16	2.16	-54.41
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004785006	0	33	-1.0	-52.02	285.32	1.68	-50.34
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004785007	0	33	-1.0	-55.85	292.63	2.64	-53.21
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004785008	0	27	-1.0	-50.98	272.12	1.01	-49.97
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785009	0	38	-1.0	-51.63	319.64	3.20	-48.43
CCC(CC)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785010	0	32	-1.0	-51.44	276.65	1.66	-49.78
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004785011	0	31	-1.0	-61.23	301.99	2.65	-58.58
CCC(C(=O)[N-]S(=O)(=O)CC(=O)OC)C1=CC=CC=C1	REAL250004785012	0	36	-1.0	-53.51	318.62	3.26	-50.25
CCCCCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785013	0	35	-1.0	-51.11	308.11	2.19	-48.92
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785014	0	34	-1.0	-54.61	315.62	-2.27	-56.88
COC(=O)CS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004785015	0	30	-1.0	-59.07	282.63	-2.59	-61.66
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004785016	0	31	-1.0	-57.32	278.22	0.10	-57.22
COCCSCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785017	0	31	-1.0	-51.24	300.32	-0.52	-51.76
CCOC1CC1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785018	0	31	-1.0	-50.95	288.21	-0.23	-51.18
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004785019	0	27	-1.0	-55.79	264.09	0.21	-55.58
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004785020	0	34	-1.0	-54.05	303.26	3.90	-50.15
C=CCSCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785021	0	28	-1.0	-52.52	279.46	0.97	-51.55
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004785022	0	27	-1.0	-55.58	260.06	0.03	-55.55
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004785023	0	33	-1.0	-57.40	307.49	1.63	-55.77
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004785024	0	31	-1.0	-57.90	283.99	1.84	-56.06
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)O1	REAL250004785025	0	31	-1.0	-56.11	297.75	-0.73	-56.84
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004785026	0	30	-1.0	-51.66	282.19	2.17	-49.49
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004785027	0	32	-1.0	-55.46	295.64	1.33	-54.13
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004785028	0	31	-1.0	-50.59	292.75	-0.13	-50.72
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004785029	0	41	-1.0	-51.45	330.16	2.66	-48.79
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004785030	0	34	-1.0	-61.35	304.14	1.95	-59.40
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004785031	0	30	-1.0	-51.37	284.28	0.98	-50.39
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004785032	0	30	-1.0	-50.68	293.76	1.96	-48.72
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004785033	0	29	-1.0	-50.61	280.92	0.24	-50.37
COC(=O)CS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004785034	0	34	-1.0	-54.80	301.64	1.35	-53.45
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785035	0	33	-1.0	-49.51	301.65	-1.58	-51.09
COC(=O)CS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004785036	0	30	-1.0	-50.68	284.52	0.05	-50.63
COC(=O)CS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004785037	0	30	-1.0	-60.23	278.39	-0.90	-61.13
COC(=O)CS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004785038	0	30	-1.0	-53.02	284.92	1.03	-51.99
CCCCSCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785039	0	33	-1.0	-52.33	309.65	1.98	-50.35
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004785040	0	27	-1.0	-55.73	270.72	1.61	-54.12
COC(=O)CS(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004785041	0	30	-1.0	-56.00	290.88	-1.20	-57.20
COC(=O)CS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004785042	0	35	-1.0	-59.46	318.85	-3.81	-63.27
COC(=O)CS(=O)(=O)[N-]C(=O)CCSC	REAL250004785043	0	27	-1.0	-48.95	266.86	0.32	-48.63
COC(=O)CS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004785044	0	33	-1.0	-53.36	301.52	1.52	-51.84
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004785045	0	32	-1.0	-52.49	299.26	0.84	-51.65
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785046	0	32	-1.0	-51.06	302.34	0.99	-50.07
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004785047	0	30	-1.0	-59.69	284.18	0.25	-59.44
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004785047	1	30	-1.0	-59.69	284.18	0.25	-59.44
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004785048	0	24	-1.0	-48.15	265.64	0.89	-47.26
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)S1	REAL250004785049	0	30	-1.0	-54.99	294.26	1.99	-53.00
CCCCCCCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785050	0	41	-1.0	-51.26	351.11	3.75	-47.51
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004785051	0	31	-1.0	-61.83	287.08	1.88	-59.95
CCCCCCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785052	0	38	-1.0	-51.01	329.62	2.97	-48.04
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004785053	0	36	-1.0	-54.43	314.74	2.97	-51.46
COC(=O)CS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004785054	0	36	-1.0	-52.86	325.02	3.65	-49.21
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004785055	0	33	-1.0	-50.39	303.10	-0.35	-50.74
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004785056	0	30	-1.0	-63.58	288.49	1.80	-61.78
CCCSCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785057	0	30	-1.0	-52.47	288.15	1.20	-51.27
COC(=O)CS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004785058	0	31	-1.0	-53.03	279.72	1.78	-51.25
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004785059	0	29	-1.0	-66.34	283.29	-4.01	-70.35
COC(=O)CS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004785060	0	35	-1.0	-53.52	303.12	2.95	-50.57
COC(=O)CS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004785061	0	34	-1.0	-52.88	312.09	3.33	-49.55
COC(=O)CS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004785062	0	31	-1.0	-54.78	277.55	1.66	-53.12
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004785063	0	33	-1.0	-53.50	306.35	0.65	-52.85
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004785064	0	23	-1.0	-53.72	259.84	-1.03	-54.75
CCCCSC(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785065	0	36	-1.0	-53.45	328.10	2.56	-50.89
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004785066	0	29	-1.0	-51.58	288.32	-0.02	-51.60
COC(=O)CS(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004785067	0	36	-1.0	-52.18	327.21	2.50	-49.68
CCOC(CC)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785068	0	33	-1.0	-53.87	297.95	0.87	-53.00
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004785069	0	36	-1.0	-55.27	318.52	1.49	-53.78
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785070	0	33	-1.0	-52.52	294.79	1.89	-50.63
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004785071	0	30	-1.0	-52.24	294.24	1.97	-50.27
CCC1=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)SC=C1	REAL250004785072	0	30	-1.0	-54.36	288.32	1.76	-52.60
COC(=O)CS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004785073	0	26	-1.0	-67.46	263.65	-3.81	-71.27
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004785074	0	34	-1.0	-58.37	302.24	3.34	-55.03
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004785075	0	34	-1.0	-55.32	308.36	1.61	-53.71
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004785076	0	33	-1.0	-50.98	290.01	1.86	-49.12
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004785077	0	39	-1.0	-52.23	318.95	2.78	-49.45
COC(=O)CS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004785078	0	30	-1.0	-54.38	276.97	0.04	-54.34
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004785079	0	37	-1.0	-50.87	321.56	3.34	-47.53
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)S1	REAL250004785080	0	29	-1.0	-53.41	289.33	0.01	-53.40
C=CCCOCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785081	0	31	-1.0	-53.80	291.01	0.67	-53.13
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004785082	0	30	-1.0	-68.26	283.95	-0.68	-68.94
COCCOCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785083	0	34	-1.0	-51.33	311.28	-1.62	-52.95
COC(=O)CS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004785084	0	28	-1.0	-48.82	262.66	-3.35	-52.17
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785085	0	36	-1.0	-54.73	319.92	1.58	-53.15
COC(=O)CS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004785086	0	36	-1.0	-53.83	317.26	1.40	-52.43
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004785087	0	39	-1.0	-54.78	337.49	2.10	-52.68
COCCCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785088	0	33	-1.0	-50.76	298.79	-0.30	-51.06
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785089	0	34	-1.0	-54.74	311.23	1.36	-53.38
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004785090	0	32	-1.0	-55.41	295.74	0.78	-54.63
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004785091	0	26	-1.0	-53.82	267.85	-0.74	-54.56
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004785092	0	27	-1.0	-56.67	278.48	-0.23	-56.90
CCC(OC)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785093	0	30	-1.0	-53.19	276.40	-0.13	-53.32
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004785094	0	27	-1.0	-51.82	258.69	-0.36	-52.18
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004785095	0	27	-1.0	-49.10	267.74	1.17	-47.93
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004785096	0	30	-1.0	-54.84	284.95	-0.14	-54.98
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785097	0	33	-1.0	-52.97	302.44	1.07	-51.90
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004785098	0	33	-1.0	-53.00	303.54	2.73	-50.27
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004785099	0	36	-1.0	-52.54	295.08	2.04	-50.50
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004785100	0	30	-1.0	-53.06	274.93	-0.37	-53.43
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004785101	0	27	-1.0	-60.15	270.61	1.60	-58.55
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004785102	0	39	-1.0	-52.11	315.77	2.70	-49.41
CCCC(C)CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785103	0	35	-1.0	-50.84	300.08	1.83	-49.01
CCSC(C(=O)[N-]S(=O)(=O)CC(=O)OC)C(C)C	REAL250004785104	0	36	-1.0	-54.37	319.15	2.42	-51.95
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004785105	0	38	-1.0	-51.13	317.36	2.35	-48.78
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004785106	0	30	-1.0	-60.66	285.71	2.21	-58.45
COC(=O)CS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004785107	0	34	-1.0	-58.43	308.20	0.14	-58.29
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004785108	0	36	-1.0	-53.37	320.69	3.27	-50.10
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004785109	0	31	-1.0	-50.44	275.30	-0.76	-51.20
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004785110	0	23	-1.0	-57.27	245.46	-1.71	-58.98
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004785111	0	37	-1.0	-53.26	306.97	2.62	-50.64
COC(=O)CS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004785112	0	33	-1.0	-58.78	306.02	0.84	-57.94
CCOCCOC(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785113	0	37	-1.0	-57.47	332.40	0.23	-57.24
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004785114	0	26	-1.0	-55.95	254.99	-3.32	-59.27
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004785115	0	28	-1.0	-62.82	279.14	0.61	-62.21
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004785116	0	36	-1.0	-53.72	320.47	3.25	-50.47
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004785117	0	33	-1.0	-53.96	284.51	1.48	-52.48
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004785118	0	30	-1.0	-70.88	282.72	0.62	-70.26
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004785119	0	34	-1.0	-53.61	304.44	3.13	-50.48
COC(=O)CS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004785120	0	31	-1.0	-54.77	293.75	-3.19	-57.96
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004785121	0	36	-1.0	-51.79	318.91	3.35	-48.44
COC(=O)CS(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004785122	0	34	-1.0	-52.12	315.25	-2.40	-54.52
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004785123	0	34	-1.0	-52.35	298.02	2.29	-50.06
COC(=O)CS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004785124	0	38	-1.0	-51.56	320.35	2.32	-49.24
CCC(CC(=O)[N-]S(=O)(=O)CC(=O)OC)C(C)C	REAL250004785125	0	38	-1.0	-51.53	310.33	2.04	-49.49
COCC(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785126	0	30	-1.0	-49.56	275.50	-1.16	-50.72
C=CCOCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785127	0	28	-1.0	-54.21	269.60	-0.12	-54.33
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004785128	0	30	-1.0	-51.51	286.44	2.18	-49.33
COC(=O)CS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004785129	0	35	-1.0	-59.50	313.77	-0.22	-59.72
COC(=O)CS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004785130	0	30	-1.0	-59.61	287.87	1.72	-57.89
COC(=O)CS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004785131	0	32	-1.0	-52.84	293.95	1.04	-51.80
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004785132	0	35	-1.0	-53.88	310.18	0.59	-53.29
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004785133	0	30	-1.0	-56.61	282.29	-0.25	-56.86
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004785134	0	28	-1.0	-53.24	285.55	0.56	-52.68
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004785135	0	36	-1.0	-52.17	319.90	3.34	-48.83
CCN1C=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)C=N1	REAL250004785136	0	30	-1.0	-54.86	285.69	0.05	-54.81
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004785137	0	29	-1.0	-48.83	281.76	-3.83	-52.66
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004785138	0	29	-1.0	-49.43	280.76	2.77	-46.66
CNC(=O)C1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CCC1	REAL250004785139	0	34	-1.0	-52.66	302.74	-0.94	-53.60
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004785140	0	34	-1.0	-50.73	293.03	-0.08	-50.81
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004785141	0	29	-1.0	-52.95	287.83	-0.11	-53.06
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004785142	0	30	-1.0	-49.54	285.26	0.88	-48.66
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785143	0	36	-1.0	-62.50	324.72	-0.98	-63.48
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004785144	0	31	-1.0	-53.94	287.19	2.62	-51.32
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004785145	0	36	-1.0	-53.04	305.14	2.24	-50.80
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004785146	0	32	-1.0	-56.85	296.49	-1.91	-58.76
COC(=O)CS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004785147	0	35	-1.0	-55.54	309.79	-0.43	-55.97
CCCCC(CC)CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785148	0	41	-1.0	-52.01	339.60	3.22	-48.79
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004785149	0	32	-1.0	-51.35	276.69	0.91	-50.44
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004785150	0	31	-1.0	-50.23	283.68	1.36	-48.87
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004785151	0	33	-1.0	-61.33	303.61	0.50	-60.83
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004785152	0	39	-1.0	-52.16	315.78	2.70	-49.46
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004785153	0	39	-1.0	-52.76	324.64	2.96	-49.80
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004785154	0	37	-1.0	-52.60	318.13	1.00	-51.60
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004785155	0	37	-1.0	-55.98	322.34	2.06	-53.92
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004785156	0	32	-1.0	-49.69	275.53	-0.63	-50.32
CCCC(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785157	0	32	-1.0	-52.22	282.29	1.15	-51.07
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004785158	0	29	-1.0	-56.47	274.78	-1.87	-58.34
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004785159	0	30	-1.0	-52.17	291.05	1.79	-50.38
COC(=O)CS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004785160	0	35	-1.0	-51.54	298.85	1.54	-50.00
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004785161	0	36	-1.0	-53.72	320.47	3.25	-50.47
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004785162	0	30	-1.0	-51.84	290.12	1.61	-50.23
CCC1=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)N=CO1	REAL250004785163	0	29	-1.0	-56.40	276.48	-2.54	-58.94
CCCCSCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785164	0	36	-1.0	-48.80	331.32	2.78	-46.02
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004785165	0	37	-1.0	-53.18	319.23	2.99	-50.19
COC(=O)CS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004785166	0	33	-1.0	-50.48	309.85	1.87	-48.61
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004785167	0	31	-1.0	-51.43	276.34	-0.89	-52.32
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004785168	0	36	-1.0	-53.35	298.62	2.04	-51.31
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004785169	0	30	-1.0	-62.29	286.63	1.15	-61.14
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004785170	0	39	-1.0	-53.33	305.66	2.50	-50.83
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004785171	0	30	-1.0	-55.12	282.97	1.28	-53.84
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004785172	0	30	-1.0	-52.60	287.57	2.21	-50.39
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004785173	0	37	-1.0	-53.15	321.50	0.91	-52.24
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785174	0	35	-1.0	-49.75	289.54	1.36	-48.39
CCCCCCC(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785175	0	41	-1.0	-51.89	346.79	3.49	-48.40
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004785176	0	37	-1.0	-52.23	315.45	0.66	-51.57
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004785177	0	33	-1.0	-56.52	304.89	2.08	-54.44
COC(=O)CS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004785178	0	39	-1.0	-51.46	330.23	3.26	-48.20
CCCCCC(C)CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785179	0	41	-1.0	-50.68	343.07	3.40	-47.28
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004785180	0	36	-1.0	-53.06	304.01	2.23	-50.83
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004785181	0	30	-1.0	-60.53	285.71	2.22	-58.31
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004785182	0	27	-1.0	-54.61	267.81	0.99	-53.62
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004785183	0	25	-1.0	-48.50	272.56	0.99	-47.51
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004785184	0	30	-1.0	-56.06	281.98	0.85	-55.21
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004785185	0	33	-1.0	-51.56	291.85	1.93	-49.63
C=CCOCCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785186	0	34	-1.0	-53.27	312.05	0.46	-52.81
COC(=O)CS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004785187	0	26	-1.0	-46.34	261.75	0.24	-46.10
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004785188	0	39	-1.0	-51.99	313.70	2.70	-49.29
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004785189	0	33	-1.0	-56.96	303.89	0.40	-56.56
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004785190	0	30	-1.0	-52.29	284.27	0.82	-51.47
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004785191	0	37	-1.0	-51.06	315.37	0.67	-50.39
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004785192	0	29	-1.0	-57.81	271.63	0.21	-57.60
CCC1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CCC1	REAL250004785193	0	33	-1.0	-54.79	285.86	1.38	-53.41
COC(=O)CS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004785194	0	36	-1.0	-53.33	304.34	2.68	-50.65
CCOCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785195	0	30	-1.0	-49.25	277.65	-0.88	-50.13
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004785196	0	34	-1.0	-51.06	298.81	-0.11	-51.17
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004785197	0	25	-1.0	-52.65	271.88	0.80	-51.85
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004785198	0	28	-1.0	-54.57	281.44	-0.26	-54.83
COC(=O)CS(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004785199	0	41	-1.0	-51.05	347.18	3.48	-47.57
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004785200	0	33	-1.0	-51.68	306.20	1.81	-49.87
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004785201	0	30	-1.0	-55.78	287.78	-1.90	-57.68
COC(=O)CS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004785202	0	32	-1.0	-57.53	292.15	-1.24	-58.77
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004785203	0	34	-1.0	-54.58	297.92	2.30	-52.28
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004785204	0	27	-1.0	-47.64	262.09	0.54	-47.10
COCCC1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CCC1	REAL250004785205	0	37	-1.0	-54.15	318.92	0.47	-53.68
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004785206	0	28	-1.0	-60.52	268.93	1.01	-59.51
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004785207	0	34	-1.0	-55.44	296.25	0.93	-54.51
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004785208	0	31	-1.0	-54.43	276.84	-0.76	-55.19
CCC1(C(=O)[N-]S(=O)(=O)CC(=O)OC)COC1	REAL250004785209	0	31	-1.0	-53.26	277.33	-1.01	-54.27
COCC(C)CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785210	0	33	-1.0	-52.36	293.29	-0.47	-52.83
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004785211	0	33	-1.0	-52.63	300.40	1.25	-51.38
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004785212	0	39	-1.0	-52.85	318.27	2.51	-50.34
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785213	0	33	-1.0	-54.67	294.32	2.80	-51.87
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004785214	0	31	-1.0	-51.87	281.20	-2.36	-54.23
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004785215	0	31	-1.0	-48.56	295.11	-1.54	-50.10
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004785216	0	29	-1.0	-53.15	271.00	0.29	-52.86
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785217	0	33	-1.0	-52.78	286.30	1.67	-51.11
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004785218	0	31	-1.0	-53.82	279.96	1.79	-52.03
CCC(CC)CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785219	0	35	-1.0	-51.62	292.71	1.59	-50.03
CCC(=CC(=O)[N-]S(=O)(=O)CC(=O)OC)CC	REAL250004785220	0	33	-1.0	-52.37	291.89	1.81	-50.56
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004785221	0	29	-1.0	-53.52	276.18	0.33	-53.19
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004785222	0	36	-1.0	-51.86	305.45	2.31	-49.55
COC(=O)CS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004785223	0	34	-1.0	-54.08	297.43	2.29	-51.79
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004785224	0	28	-1.0	-48.34	266.91	0.66	-47.68
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004785225	0	29	-1.0	-56.67	278.14	-0.11	-56.78
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004785225	1	29	-1.0	-56.67	278.14	-0.11	-56.78
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004785226	0	34	-1.0	-49.99	301.84	1.99	-48.00
CCOC(CC(=O)[N-]S(=O)(=O)CC(=O)OC)C(C)C	REAL250004785227	0	39	-1.0	-54.01	330.71	1.74	-52.27
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004785228	0	30	-1.0	-56.66	285.19	0.88	-55.78
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785229	0	32	-1.0	-49.15	293.93	0.39	-48.76
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785230	0	34	-1.0	-51.29	303.16	2.73	-48.56
COC(=O)CS(=O)(=O)[N-]C(=O)C=CSC	REAL250004785231	0	25	-1.0	-52.17	257.78	-0.01	-52.18
CCC1CCC(C(=O)[N-]S(=O)(=O)CC(=O)OC)O1	REAL250004785232	0	34	-1.0	-57.22	300.36	1.12	-56.10
CCC1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CCCC1	REAL250004785233	0	36	-1.0	-53.13	297.78	2.78	-50.35
COC(=O)CS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004785234	0	39	-1.0	-53.05	317.07	2.80	-50.25
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004785235	0	30	-1.0	-61.65	284.61	2.17	-59.48
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785236	0	32	-1.0	-57.54	289.60	0.89	-56.65
COC(=O)CS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004785237	0	34	-1.0	-51.66	300.28	3.09	-48.57
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004785238	0	29	-1.0	-58.17	277.04	0.23	-57.94
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004785239	0	30	-1.0	-54.79	284.80	1.02	-53.77
CCCC(C(=O)[N-]S(=O)(=O)CC(=O)OC)C(C)C	REAL250004785240	0	38	-1.0	-52.29	313.44	2.76	-49.53
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004785241	0	34	-1.0	-57.70	304.35	2.82	-54.88
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004785242	0	30	-1.0	-60.05	284.77	-0.71	-60.76
COC(=O)CS(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004785243	0	34	-1.0	-59.86	310.00	0.68	-59.18
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785244	0	38	-1.0	-51.96	319.86	3.17	-48.79
COC(=O)CS(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004785245	0	39	-1.0	-50.67	309.91	2.50	-48.17
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785246	0	33	-1.0	-50.35	294.15	-0.51	-50.86
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004785247	0	37	-1.0	-51.43	309.53	0.38	-51.05
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004785248	0	27	-1.0	-53.79	262.88	0.20	-53.59
COC(=O)CS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004785249	0	29	-1.0	-52.04	285.85	1.13	-50.91
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CC1	REAL250004785250	0	33	-1.0	-51.72	307.05	1.73	-49.99
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004785251	0	30	-1.0	-53.35	282.68	0.85	-52.50
COCCC1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CC1	REAL250004785252	0	34	-1.0	-53.55	308.69	0.12	-53.43
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)N=N1	REAL250004785253	0	32	-1.0	-54.94	302.18	-0.69	-55.63
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004785254	0	30	-1.0	-49.90	282.17	2.17	-47.73
CCC(SC)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785255	0	30	-1.0	-50.25	284.01	0.96	-49.29
COC(=O)CS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004785256	0	34	-1.0	-55.54	299.31	1.11	-54.43
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004785257	0	31	-1.0	-55.89	276.38	0.35	-55.54
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004785258	0	28	-1.0	-50.70	280.81	-3.76	-54.46
CCC(C)OCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785259	0	33	-1.0	-54.73	297.74	0.85	-53.88
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004785260	0	29	-1.0	-57.47	284.45	-0.23	-57.70
CCC1=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)SC=N1	REAL250004785261	0	29	-1.0	-52.68	284.39	-0.17	-52.85
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004785262	0	32	-1.0	-52.35	300.29	1.89	-50.46
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004785263	0	32	-1.0	-54.56	300.26	1.89	-52.67
COC(=O)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004785264	0	34	-1.0	-55.08	290.64	1.88	-53.20
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004785265	0	33	-1.0	-54.21	304.78	1.33	-52.88
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004785266	0	33	-1.0	-53.40	304.69	1.74	-51.66
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004785267	0	31	-1.0	-54.60	285.05	1.37	-53.23
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004785268	0	28	-1.0	-54.89	259.09	-1.81	-56.70
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004785269	0	33	-1.0	-53.54	285.93	1.57	-51.97
CCC(C)CCCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785270	0	41	-1.0	-51.06	343.92	3.35	-47.71
COCCCOCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785271	0	34	-1.0	-55.80	311.87	-0.83	-56.63
CCCCCC(CC)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785272	0	41	-1.0	-51.49	341.14	3.98	-47.51
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004785273	0	26	-1.0	-55.18	272.47	0.01	-55.17
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004785274	0	35	-1.0	-52.06	303.26	1.18	-50.88
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004785275	0	27	-1.0	-54.98	276.93	-0.65	-55.63
COC(=O)CS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004785276	0	33	-1.0	-54.89	291.00	0.43	-54.46
COCCCC(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785277	0	36	-1.0	-51.43	315.96	0.21	-51.22
CCCC(CCC)CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785278	0	41	-1.0	-51.85	339.60	3.21	-48.64
COC(=O)CS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004785279	0	29	-1.0	-51.78	283.25	1.01	-50.77
CCCC(=CC(=O)[N-]S(=O)(=O)CC(=O)OC)CCC	REAL250004785280	0	39	-1.0	-52.57	334.89	3.36	-49.21
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004785281	0	35	-1.0	-53.49	305.93	1.24	-52.25
COC(=O)CS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004785282	0	32	-1.0	-50.83	293.00	1.75	-49.08
COC(=O)CS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004785283	0	33	-1.0	-52.46	304.60	1.62	-50.84
C#CCCCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785284	0	31	-1.0	-51.22	292.40	1.93	-49.29
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004785285	0	31	-1.0	-48.71	287.97	0.03	-48.68
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004785286	0	26	-1.0	-52.67	254.84	-3.34	-56.01
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004785287	0	29	-1.0	-53.12	276.84	-2.60	-55.72
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004785288	0	36	-1.0	-53.33	316.22	3.10	-50.23
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785289	0	33	-1.0	-56.89	303.77	0.47	-56.42
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004785290	0	23	-1.0	-45.11	253.95	0.25	-44.86
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785291	0	34	-1.0	-62.30	313.01	-0.66	-62.96
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004785292	0	32	-1.0	-51.46	298.36	1.09	-50.37
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785293	0	35	-1.0	-59.27	316.07	1.99	-57.28
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004785294	0	39	-1.0	-53.47	318.27	2.51	-50.96
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004785295	0	31	0.0	-70.30	290.45	3.38	-66.92
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004785295	1	31	0.0	-70.30	290.45	3.38	-66.92
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004785296	0	31	-1.0	-48.66	292.18	-2.92	-51.58
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004785297	0	32	-1.0	-50.53	298.40	1.10	-49.43
C#CCOCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785298	0	29	-1.0	-50.22	283.44	-0.34	-50.56
C=C(C)C(CC(=O)[N-]S(=O)(=O)CC(=O)OC)OCC	REAL250004785299	0	37	-1.0	-53.57	330.38	1.83	-51.74
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785300	0	38	-1.0	-52.21	308.96	2.04	-50.17
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004785301	0	34	-1.0	-52.82	296.53	-0.02	-52.84
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004785302	0	33	-1.0	-52.83	286.82	1.59	-51.24
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004785303	0	29	-1.0	-48.33	280.17	0.47	-47.86
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004785303	1	29	-1.0	-48.33	280.17	0.47	-47.86
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004785304	0	28	-1.0	-49.84	274.65	-1.96	-51.80
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004785305	0	25	-1.0	-48.89	249.66	-0.50	-49.39
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004785306	0	32	-1.0	-52.99	286.01	-0.20	-53.19
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004785307	0	29	-1.0	-54.30	266.82	-0.73	-55.03
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(=O)OC)C=C1	REAL250004785308	0	36	-1.0	-52.36	325.02	3.51	-48.85
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004785309	0	30	-1.0	-51.56	285.19	0.80	-50.76
CC#CCCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785310	0	31	-1.0	-53.94	292.73	2.10	-51.84
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004785311	0	31	-1.0	-50.24	275.70	-1.14	-51.38
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004785312	0	41	-1.0	-52.48	337.52	2.84	-49.64
COC(=O)CS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004785313	0	31	-1.0	-52.57	275.78	1.52	-51.05
COC(=O)CS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004785314	0	28	-1.0	-58.88	280.65	-3.78	-62.66
COC(=O)CS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004785315	0	27	-1.0	-49.01	260.80	-3.24	-52.25
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004785316	0	30	-1.0	-61.15	286.82	0.65	-60.50
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004785317	0	26	-1.0	-48.91	261.85	-0.39	-49.30
CCC1=CC(C(=O)[N-]S(=O)(=O)CC(=O)OC)=NN1C	REAL250004785318	0	33	-1.0	-62.06	304.98	0.37	-61.69
COC(=O)CS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004785319	0	33	-1.0	-51.53	288.80	-3.23	-54.76
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004785320	0	34	-1.0	-55.80	290.35	-0.27	-56.07
C#CCCCCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785321	0	34	-1.0	-53.02	313.90	2.71	-50.31
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004785322	0	39	-1.0	-53.13	318.93	2.59	-50.54
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004785323	0	36	-1.0	-52.97	306.36	2.10	-50.87
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)C=N1	REAL250004785324	0	33	-1.0	-54.26	307.18	0.81	-53.45
COC(=O)CS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004785325	0	33	-1.0	-52.48	296.84	-0.31	-52.79
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004785326	0	33	-1.0	-54.46	301.74	1.97	-52.49
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004785327	0	33	-1.0	-53.31	299.06	2.59	-50.72
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004785328	0	33	-1.0	-53.29	299.03	2.59	-50.70
CCC1CC(C(=O)[N-]S(=O)(=O)CC(=O)OC)CCO1	REAL250004785329	0	37	-1.0	-52.67	317.31	0.81	-51.86
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785330	0	35	-1.0	-51.91	294.87	1.54	-50.37
COC(=O)CS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004785331	0	36	-1.0	-53.21	319.42	0.63	-52.58
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004785332	0	34	-1.0	-52.82	304.46	3.13	-49.69
COC(=O)CS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004785333	0	34	-1.0	-54.90	295.34	0.05	-54.85
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004785334	0	34	-1.0	-49.83	292.16	-0.09	-49.92
COC(=O)CS(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004785335	0	37	-1.0	-61.35	317.84	1.27	-60.08
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004785336	0	24	-1.0	-51.79	267.81	0.93	-50.86
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004785337	0	31	-1.0	-51.91	292.69	0.89	-51.02
CCC(C)CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785338	0	32	-1.0	-50.95	278.58	1.08	-49.87
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004785339	0	36	-1.0	-53.70	297.65	1.93	-51.77
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004785340	0	24	-1.0	-52.63	267.95	0.97	-51.66
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004785341	0	37	-1.0	-56.70	310.21	0.43	-56.27
CCN1C=C(CC(=O)[N-]S(=O)(=O)CC(=O)OC)C=N1	REAL250004785342	0	33	-1.0	-55.19	306.48	0.72	-54.47
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004785343	0	33	-1.0	-54.89	304.32	0.56	-54.33
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785344	0	36	-1.0	-53.13	317.87	3.21	-49.92
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004785345	0	29	-1.0	-55.79	277.18	0.47	-55.32
COC(=O)CS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004785346	0	31	-1.0	-53.12	288.95	-1.19	-54.31
COC(=O)CS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004785347	0	27	-1.0	-56.70	264.40	0.21	-56.49
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785348	0	37	-1.0	-55.42	318.83	0.62	-54.80
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004785349	0	27	-1.0	-59.28	261.21	-1.48	-60.76
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(=O)OC)CC1	REAL250004785350	0	39	-1.0	-52.50	323.36	2.90	-49.60
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004785351	0	36	-1.0	-52.86	301.01	2.10	-50.76
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004785352	0	31	-1.0	-59.40	287.35	-2.51	-61.91
COC(=O)CS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004785353	0	31	-1.0	-49.49	277.49	-0.81	-50.30
COC(=O)CS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004785354	0	29	-1.0	-49.54	264.60	0.44	-49.10
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785355	0	30	-1.0	-52.10	280.50	0.49	-51.61
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004785356	0	34	-1.0	-55.55	290.72	2.28	-53.27
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004785357	0	27	-1.0	-52.99	262.87	0.03	-52.96
COC(=O)CS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004785358	0	29	-1.0	-50.16	278.33	-1.18	-51.34
COC(=O)CS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004785359	0	33	-1.0	-53.94	294.21	0.45	-53.49
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004785360	0	31	-1.0	-58.28	284.12	-0.96	-59.24
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004785361	0	36	-1.0	-53.75	300.82	1.95	-51.80
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004785362	0	37	-1.0	-57.18	310.62	1.48	-55.70
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004785363	0	29	-1.0	-56.28	281.62	-0.68	-56.96
CCOC1CC(CC(=O)[N-]S(=O)(=O)CC(=O)OC)C1	REAL250004785364	0	37	-1.0	-55.90	325.26	1.09	-54.81
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004785365	0	31	-1.0	-48.82	282.53	-2.87	-51.69
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004785366	0	33	-1.0	-50.22	303.79	0.41	-49.81
COC(=O)CS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004785367	0	30	-1.0	-51.19	272.10	0.99	-50.20
CCC1=NC(C(=O)[N-]S(=O)(=O)CC(=O)OC)=CO1	REAL250004785368	0	29	-1.0	-55.50	280.48	-2.60	-58.10
CCOC1=NC(C(=O)[N-]S(=O)(=O)CC(=O)OC)=CO1	REAL250004785369	0	30	-1.0	-53.79	291.79	-4.18	-57.97
COC(=O)CS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004785370	0	34	-1.0	-53.61	294.27	2.21	-51.40
COC(=O)CS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004785371	0	31	-1.0	-60.64	288.21	0.54	-60.10
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004785372	0	36	-1.0	-52.23	299.71	2.10	-50.13
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004785373	0	33	-1.0	-53.33	299.05	2.59	-50.74
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004785374	0	25	-1.0	-52.60	250.60	-0.62	-53.22
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004785375	0	32	-1.0	-59.44	298.70	0.86	-58.58
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004785376	0	30	-1.0	-54.77	272.17	1.06	-53.71
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004785377	0	31	-1.0	-53.00	294.19	2.32	-50.68
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004785378	0	33	-1.0	-51.07	295.41	1.74	-49.33
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004785379	0	31	-1.0	-54.89	299.72	2.37	-52.52
CCOCC1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CC1	REAL250004785380	0	34	-1.0	-56.28	305.05	1.29	-54.99
COC(=O)CS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004785381	0	34	-1.0	-57.40	293.66	1.25	-56.15
COC(=O)CS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004785382	0	28	-1.0	-53.92	281.87	0.83	-53.09
CCC1CCCCC1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785383	0	39	-1.0	-52.11	312.27	2.59	-49.52
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004785384	0	27	-1.0	-52.06	265.25	0.76	-51.30
CCCCC(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785385	0	35	-1.0	-52.15	303.79	1.93	-50.22
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004785386	0	26	-1.0	-48.44	253.70	-1.76	-50.20
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004785387	0	34	-1.0	-52.50	287.90	-0.12	-52.62
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004785388	0	33	-1.0	-54.30	284.67	0.18	-54.12
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004785389	0	23	-1.0	-53.52	246.19	-1.56	-55.08
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004785390	0	29	-1.0	-58.89	286.56	-0.24	-59.13
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004785391	0	28	-1.0	-46.70	281.19	0.68	-46.02
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004785392	0	33	-1.0	-49.44	298.50	1.88	-47.56
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004785393	0	30	-1.0	-43.60	274.60	0.49	-43.11
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004785394	0	30	-1.0	-49.80	278.99	1.13	-48.67
CCC1=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)C=CO1	REAL250004785395	0	30	-1.0	-55.05	281.98	0.92	-54.13
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004785396	0	34	-1.0	-53.39	292.96	-0.06	-53.45
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004785397	0	31	-1.0	-52.79	292.51	-0.77	-53.56
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004785398	0	31	-1.0	-60.78	284.12	1.44	-59.34
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004785399	0	34	-1.0	-52.33	291.96	-0.27	-52.60
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004785400	0	26	-1.0	-56.15	266.69	-0.36	-56.51
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004785401	0	33	-1.0	-55.74	301.97	1.54	-54.20
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(=O)OC)=C1	REAL250004785402	0	32	-1.0	-53.43	297.66	1.11	-52.32
COC(=O)CS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004785403	0	30	-1.0	-55.83	290.46	-1.78	-57.61
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004785404	0	29	-1.0	-50.18	287.29	0.05	-50.13
COC(=O)CS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004785405	0	30	-1.0	-51.64	290.66	-0.56	-52.20
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004785406	0	35	-1.0	-49.27	308.95	1.38	-47.89
COC(=O)CS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004785407	0	26	-1.0	-50.70	256.28	0.12	-50.58
COC(=O)CS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004785408	0	32	-1.0	-53.37	287.45	-0.58	-53.95
COC(=O)CS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004785409	0	29	-1.0	-54.04	269.25	-1.49	-55.53
COC(=O)CS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004785410	0	31	-1.0	-55.42	282.37	0.63	-54.79
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004785411	0	29	-1.0	-52.73	276.53	0.32	-52.41
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004785412	0	29	-1.0	-49.13	272.17	0.47	-48.66
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004785413	0	28	-1.0	-54.40	282.52	-0.74	-55.14
COC(=O)CS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004785414	0	34	-1.0	-52.61	291.74	-0.10	-52.71
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004785415	0	32	-1.0	-59.62	300.82	2.30	-57.32
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785416	0	36	-1.0	-55.24	307.87	0.95	-54.29
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004785417	0	29	-1.0	-51.32	282.62	-3.80	-55.12
COC(=O)CS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004785418	0	31	-1.0	-51.48	276.36	-0.89	-52.37
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004785419	0	24	-1.0	-54.01	257.17	-0.06	-54.07
CCC(C)CCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785420	0	35	-1.0	-51.36	300.92	1.80	-49.56
CCOC1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CCCC1	REAL250004785421	0	37	-1.0	-52.70	313.45	0.88	-51.82
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004785422	0	31	-1.0	-58.23	287.57	1.31	-56.92
CCC1OCCC1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785423	0	34	-1.0	-53.15	293.66	-0.16	-53.31
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004785424	0	31	-1.0	-53.21	281.68	-0.94	-54.15
COC(=O)CS(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004785425	0	41	-1.0	-51.11	341.85	3.10	-48.01
COC(=O)CS(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004785426	0	39	-1.0	-53.36	333.45	1.02	-52.34
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004785427	0	33	-1.0	-52.87	283.93	1.35	-51.52
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004785428	0	27	-1.0	-55.99	272.78	1.16	-54.83
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004785429	0	30	-1.0	-55.71	281.41	0.70	-55.01
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004785430	0	34	-1.0	-54.45	310.04	3.43	-51.02
COC(=O)CS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004785431	0	24	-1.0	-51.77	246.44	-1.30	-53.07
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004785432	0	24	-1.0	-54.32	264.65	0.89	-53.43
COCC1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CCC1	REAL250004785433	0	34	-1.0	-56.10	298.66	0.50	-55.60
CCCC1=NC(C(=O)[N-]S(=O)(=O)CC(=O)OC)=CO1	REAL250004785434	0	32	-1.0	-54.96	301.98	-1.83	-56.79
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004785435	0	26	-1.0	-53.78	258.50	-2.48	-56.26
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004785436	0	30	-1.0	-51.48	286.77	2.87	-48.61
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004785436	1	30	-1.0	-51.48	286.77	2.87	-48.61
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004785437	0	30	-1.0	-56.67	286.35	0.83	-55.84
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004785438	0	33	-1.0	-56.76	300.97	1.36	-55.40
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004785439	0	33	-1.0	-50.34	302.33	1.33	-49.01
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004785440	0	27	-1.0	-55.35	279.61	-0.51	-55.86
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004785441	0	34	-1.0	-52.66	292.50	1.88	-50.78
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004785442	0	27	-1.0	-54.59	269.06	1.09	-53.50
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004785443	0	32	-1.0	-52.75	300.39	-0.97	-53.72
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004785444	0	34	-1.0	-51.76	293.73	2.37	-49.39
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004785445	0	31	-1.0	-49.62	293.16	0.88	-48.74
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004785446	0	24	-1.0	-50.79	245.63	0.02	-50.77
COC(=O)CS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004785447	0	35	-1.0	-60.29	319.43	2.14	-58.15
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004785448	0	36	-1.0	-54.18	301.18	1.98	-52.20
COC(=O)CS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004785449	0	24	-1.0	-50.19	258.34	-0.08	-50.27
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004785450	0	36	-1.0	-53.55	314.34	2.60	-50.95
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004785451	0	34	-1.0	-55.80	305.84	-1.45	-57.25
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004785452	0	39	-1.0	-53.31	315.31	2.49	-50.82
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785453	0	32	-1.0	-50.24	291.15	-0.27	-50.51
COC(=O)CS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004785454	0	35	-1.0	-51.41	304.18	1.92	-49.49
CCCC1CCCC1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785455	0	39	-1.0	-54.41	327.60	3.06	-51.35
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004785456	0	27	-1.0	-52.63	277.90	-0.49	-53.12
COC(=O)CS(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004785457	0	34	-1.0	-54.46	305.16	1.10	-53.36
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004785458	0	25	-1.0	-52.25	271.55	0.89	-51.36
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004785459	0	23	-1.0	-55.55	244.74	-1.16	-56.71
CCC1CCCC1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785460	0	36	-1.0	-54.03	301.40	2.11	-51.92
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785461	0	29	-1.0	-56.82	282.71	0.55	-56.27
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004785462	0	32	-1.0	-52.63	291.83	-0.24	-52.87
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004785463	0	31	-1.0	-64.05	287.45	-0.01	-64.06
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004785464	0	36	-1.0	-54.32	298.95	2.32	-52.00
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004785465	0	29	-1.0	-51.57	285.24	0.09	-51.48
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004785466	0	31	-1.0	-58.29	287.88	-0.02	-58.31
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004785467	0	32	-1.0	-59.33	285.59	0.87	-58.46
COC(=O)CS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004785468	0	28	-1.0	-52.60	277.23	1.22	-51.38
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004785469	0	33	-1.0	-56.21	306.35	0.56	-55.65
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004785470	0	33	-1.0	-55.43	303.45	0.30	-55.13
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004785471	0	30	-1.0	-50.78	292.47	0.60	-50.18
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004785472	0	31	-1.0	-53.70	286.32	2.11	-51.59
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004785473	0	37	-1.0	-52.34	310.22	0.43	-51.91
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC(=O)OC)=N1	REAL250004785474	0	29	-1.0	-53.80	280.31	-1.65	-55.45
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785475	0	32	-1.0	-59.49	297.78	-3.95	-63.44
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785476	0	33	-1.0	-52.89	291.71	1.38	-51.51
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004785477	0	29	-1.0	-57.73	270.23	0.50	-57.23
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785478	0	29	-1.0	-48.91	275.53	-0.91	-49.82
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC(=O)OC)=N1	REAL250004785479	0	32	-1.0	-54.18	298.92	-1.09	-55.27
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004785480	0	37	-1.0	-53.56	300.44	2.43	-51.13
COC(=O)CS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004785481	0	28	-1.0	-60.43	270.11	0.67	-59.76
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004785482	0	27	-1.0	-54.76	272.57	1.07	-53.69
CCCC(OC)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785483	0	33	-1.0	-53.27	297.89	0.65	-52.62
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004785484	0	27	-1.0	-61.79	263.61	-0.85	-62.64
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004785485	0	26	-1.0	-58.23	268.14	0.06	-58.17
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004785486	0	30	-1.0	-57.84	286.78	-1.75	-59.59
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004785487	0	24	-1.0	-58.97	256.04	0.47	-58.50
COCC(C)C(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785488	0	36	-1.0	-52.71	309.41	0.00	-52.71
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785489	0	33	-1.0	-53.28	296.93	2.08	-51.20
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004785490	0	23	-1.0	-53.02	245.90	-1.46	-54.48
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004785491	0	34	-1.0	-51.16	291.33	-0.09	-51.25
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004785492	0	37	-1.0	-54.95	315.34	1.56	-53.39
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004785493	0	29	-1.0	-56.17	276.98	-2.58	-58.75
COC(=O)CS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004785494	0	33	-1.0	-51.47	296.73	2.20	-49.27
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004785495	0	31	-1.0	-56.13	293.50	0.07	-56.06
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004785496	0	29	-1.0	-52.24	284.04	0.03	-52.21
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004785497	0	29	-1.0	-50.36	288.29	0.10	-50.26
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004785498	0	32	-1.0	-55.20	299.46	-0.94	-56.14
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004785499	0	36	-1.0	-49.54	299.01	2.13	-47.41
COC(=O)CS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004785500	0	34	-1.0	-60.03	302.60	0.38	-59.65
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)O1	REAL250004785501	0	32	-1.0	-52.75	298.33	-1.83	-54.58
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004785502	0	30	-1.0	-54.40	286.43	-1.69	-56.09
COC(=O)CS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004785503	0	33	-1.0	-51.35	289.03	1.58	-49.77
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004785504	0	27	-1.0	-55.28	276.56	-0.12	-55.40
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004785505	0	34	-1.0	-57.24	299.85	-1.31	-58.55
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004785506	0	31	-1.0	-49.79	284.09	1.36	-48.43
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004785507	0	29	-1.0	-59.16	278.42	-2.91	-62.07
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785508	0	32	-1.0	-55.49	307.30	3.14	-52.35
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004785509	0	26	-1.0	-55.80	259.11	-2.32	-58.12
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004785510	0	36	-1.0	-52.16	319.89	3.34	-48.82
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004785511	0	29	-1.0	-50.53	287.58	0.21	-50.32
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004785512	0	30	-1.0	-52.39	287.98	0.98	-51.41
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004785513	0	30	-1.0	-52.81	292.28	0.19	-52.62
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004785514	0	27	-1.0	-55.98	258.87	1.00	-54.98
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004785515	0	32	-1.0	-53.33	298.58	0.89	-52.44
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785516	0	36	-1.0	-55.28	310.45	-0.15	-55.43
COC(=O)CS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004785517	0	28	-1.0	-51.29	262.26	-1.61	-52.90
COC(=O)CS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004785518	0	30	-1.0	-51.51	281.61	1.20	-50.31
CCC1=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)C=CN1C	REAL250004785519	0	34	-1.0	-61.45	305.60	2.16	-59.29
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004785520	0	33	-1.0	-53.74	286.09	1.53	-52.21
COC(=O)CS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004785521	0	27	-1.0	-54.63	279.42	0.02	-54.61
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004785522	0	33	-1.0	-50.96	294.62	1.68	-49.28
COC(=O)CS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004785523	0	36	-1.0	-50.94	299.83	2.11	-48.83
COC(=O)CS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004785524	0	33	-1.0	-56.84	307.47	1.93	-54.91
CCOC1CC(C(=O)[N-]S(=O)(=O)CC(=O)OC)C1	REAL250004785525	0	34	-1.0	-51.79	304.05	0.32	-51.47
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004785526	0	33	-1.0	-53.23	304.93	1.64	-51.59
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004785527	0	34	-1.0	-52.07	298.98	-1.68	-53.75
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004785528	0	32	-1.0	-49.52	296.91	1.76	-47.76
COC(=O)CS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004785529	0	37	-1.0	-54.56	322.07	2.04	-52.52
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004785530	0	35	-1.0	-51.87	300.22	0.27	-51.60
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004785531	0	37	-1.0	-52.55	306.70	2.91	-49.64
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004785532	0	37	-1.0	-55.19	311.46	2.63	-52.56
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004785533	0	34	-1.0	-54.91	296.34	2.29	-52.62
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004785534	0	28	-1.0	-56.29	272.28	-0.91	-57.20
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004785535	0	32	-1.0	-57.35	280.29	-0.47	-57.82
COC(=O)CS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004785536	0	38	-1.0	-51.09	325.68	2.70	-48.39
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004785537	0	34	-1.0	-52.14	289.77	0.00	-52.14
COCC1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CCCC1	REAL250004785538	0	37	-1.0	-56.17	316.18	1.04	-55.13
COC(=O)CS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004785539	0	33	-1.0	-55.57	290.93	1.01	-54.56
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004785540	0	33	-1.0	-52.36	288.98	1.72	-50.64
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004785541	0	30	-1.0	-50.91	295.84	0.49	-50.42
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785542	0	32	-1.0	-50.26	287.18	1.87	-48.39
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785543	0	36	-1.0	-55.26	307.81	1.09	-54.17
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004785544	0	39	-1.0	-54.12	322.12	2.59	-51.53
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004785545	0	30	-1.0	-61.87	282.06	-0.21	-62.08
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004785546	0	34	-1.0	-54.42	310.04	3.43	-50.99
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004785547	0	26	-1.0	-49.12	271.49	0.20	-48.92
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785548	0	41	-1.0	-52.48	334.58	2.93	-49.55
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785549	0	38	-1.0	-51.87	315.31	2.93	-48.94
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004785550	0	30	-1.0	-51.87	277.06	0.29	-51.58
COCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785551	0	36	-1.0	-50.53	306.92	0.09	-50.44
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004785552	0	33	-1.0	-55.84	289.06	1.65	-54.19
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(=O)OC)=N1	REAL250004785553	0	32	-1.0	-58.86	297.86	1.00	-57.86
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004785554	0	32	-1.0	-59.52	294.25	0.75	-58.77
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004785555	0	30	-1.0	-50.80	283.19	1.32	-49.48
C=CCC1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CCCC1	REAL250004785556	0	37	-1.0	-53.05	311.93	3.26	-49.79
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004785557	0	31	-1.0	-57.20	296.58	-1.52	-58.72
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004785558	0	26	-1.0	-47.81	261.59	0.23	-47.58
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004785559	0	32	-1.0	-53.39	280.55	1.82	-51.57
CCCC1=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)C=CN1	REAL250004785560	0	34	-1.0	-60.41	307.23	1.32	-59.09
COC(=O)CS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004785561	0	36	-1.0	-53.47	314.98	1.18	-52.29
COC(=O)CS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004785562	0	29	-1.0	-55.35	284.41	1.42	-53.93
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004785563	0	34	-1.0	-52.63	291.42	2.27	-50.36
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004785564	0	30	-1.0	-52.92	280.94	2.14	-50.78
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004785565	0	30	-1.0	-64.23	285.38	1.12	-63.11
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004785566	0	27	-1.0	-52.80	263.25	0.72	-52.08
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004785567	0	34	-1.0	-49.35	300.58	-0.39	-49.74
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004785568	0	33	-1.0	-50.81	299.07	0.48	-50.33
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004785569	0	36	-1.0	-51.72	293.97	1.95	-49.77
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004785570	0	33	-1.0	-53.10	290.66	1.71	-51.39
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004785571	0	27	-1.0	-51.69	272.69	1.06	-50.63
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004785572	0	27	-1.0	-57.88	257.03	0.64	-57.24
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785573	0	33	-1.0	-51.62	287.66	1.21	-50.41
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785574	0	30	-1.0	-53.47	289.88	-1.55	-55.02
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004785575	0	37	-1.0	-52.85	313.76	2.69	-50.16
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004785576	0	34	-1.0	-53.04	297.71	2.22	-50.82
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004785577	0	30	-1.0	-59.26	285.33	-1.08	-60.34
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(=O)OC)=N1	REAL250004785578	0	30	-1.0	-61.94	284.92	-0.00	-61.94
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004785579	0	34	-1.0	-53.72	301.03	2.35	-51.37
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004785580	0	29	-1.0	-51.29	268.90	0.04	-51.25
COCC1(CC(=O)[N-]S(=O)(=O)CC(=O)OC)CC1	REAL250004785581	0	34	-1.0	-51.78	305.82	0.15	-51.63
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004785582	0	30	-1.0	-61.19	284.16	-0.17	-61.36
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)N=N1	REAL250004785583	0	30	-1.0	-55.22	293.48	-0.90	-56.12
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004785584	0	39	-1.0	-53.61	332.04	3.03	-50.58
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004785585	0	34	-1.0	-57.37	308.95	3.58	-53.79
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004785586	0	28	-1.0	-52.61	275.16	-0.15	-52.76
COC(=O)CS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004785587	0	30	-1.0	-51.99	285.97	1.15	-50.84
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004785588	0	33	-1.0	-53.21	301.91	1.51	-51.70
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004785589	0	33	-1.0	-56.51	303.53	2.56	-53.95
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004785590	0	33	-1.0	-54.57	301.87	1.50	-53.07
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004785591	0	31	-1.0	-55.20	289.21	1.66	-53.54
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004785592	0	36	-1.0	-52.64	305.13	2.24	-50.40
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004785593	0	34	-1.0	-60.60	305.82	1.12	-59.48
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004785594	0	34	-1.0	-54.12	302.31	2.61	-51.51
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004785595	0	35	-1.0	-53.56	295.45	2.35	-51.21
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004785596	0	33	-1.0	-47.33	299.69	1.98	-45.35
CCN1C=CC(CC(=O)[N-]S(=O)(=O)CC(=O)OC)=N1	REAL250004785597	0	33	-1.0	-61.45	305.70	0.69	-60.76
COC(=O)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004785598	0	29	-1.0	-54.98	268.90	-0.93	-55.91
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004785599	0	37	-1.0	-54.40	318.46	3.13	-51.27
COC(=O)CS(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004785600	0	34	-1.0	-51.16	315.17	2.21	-48.95
COC(=O)CS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004785601	0	36	-1.0	-53.27	305.71	1.99	-51.28
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004785602	0	30	-1.0	-59.48	292.78	-0.86	-60.34
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004785603	0	31	-1.0	-48.43	294.39	1.91	-46.52
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004785604	0	31	-1.0	-52.22	274.61	1.63	-50.59
COC(=O)CS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004785605	0	31	-1.0	-52.46	291.62	1.40	-51.06
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004785606	0	27	-1.0	-54.10	269.88	0.08	-54.02
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004785607	0	36	-1.0	-56.91	316.60	3.15	-53.76
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004785608	0	34	-1.0	-53.00	291.37	2.20	-50.80
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004785609	0	30	-1.0	-56.15	287.73	2.30	-53.85
COC(=O)CS(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004785610	0	35	-1.0	-54.13	302.75	-0.53	-54.66
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004785611	0	30	-1.0	-52.44	287.28	1.56	-50.88
COCCCOCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785612	0	37	-1.0	-49.89	332.82	-1.01	-50.90
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004785613	0	30	-1.0	-54.24	283.43	0.84	-53.40
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004785614	0	31	-1.0	-59.67	287.55	0.88	-58.79
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785615	0	35	-1.0	-50.52	309.08	1.90	-48.62
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004785616	0	30	-1.0	-48.47	281.49	-1.48	-49.95
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004785617	0	34	-1.0	-55.68	308.95	3.59	-52.09
COC(=O)CS(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004785618	0	37	-1.0	-56.12	310.92	2.09	-54.03
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004785619	0	33	-1.0	-51.35	302.27	1.56	-49.79
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004785620	0	33	-1.0	-53.97	285.56	1.30	-52.67
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785621	0	34	-1.0	-57.21	292.58	1.22	-55.99
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004785622	0	37	-1.0	-52.18	312.14	0.68	-51.50
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004785623	0	30	-1.0	-55.56	288.94	-0.79	-56.35
COC(=O)CS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004785624	0	27	-1.0	-59.92	269.71	-0.39	-60.31
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004785625	0	37	-1.0	-53.19	313.46	2.50	-50.69
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004785626	0	37	-1.0	-51.93	323.50	0.93	-51.00
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004785627	0	26	-1.0	-62.55	260.15	-0.35	-62.90
COC(=O)CS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004785628	0	27	-1.0	-56.62	261.35	0.04	-56.58
COCC(OC)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785629	0	31	-1.0	-52.65	285.57	-1.50	-54.15
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004785630	0	33	-1.0	-50.47	300.95	1.53	-48.94
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004785631	0	28	-1.0	-50.06	276.52	-0.40	-50.46
CCCC(OCC)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785632	0	36	-1.0	-53.90	319.40	1.64	-52.26
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004785633	0	31	-1.0	-51.95	282.22	-0.64	-52.59
CCOC(C(=O)[N-]S(=O)(=O)CC(=O)OC)C1CC1	REAL250004785634	0	34	-1.0	-55.72	306.24	1.84	-53.88
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004785635	0	28	-1.0	-54.04	282.32	1.65	-52.39
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004785636	0	36	-1.0	-57.33	319.94	3.39	-53.94
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004785637	0	31	-1.0	-55.15	293.80	0.71	-54.44
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004785638	0	26	-1.0	-56.56	265.61	-0.76	-57.32
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004785639	0	26	-1.0	-52.12	254.56	-4.32	-56.44
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004785640	0	37	-1.0	-53.31	315.70	2.93	-50.38
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785641	0	33	-1.0	-52.12	301.99	1.25	-50.87
COC(=O)CS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004785642	0	30	-1.0	-52.65	284.04	1.64	-51.01
COC(=O)CS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004785642	1	31	0.0	-49.45	287.47	2.15	-47.30
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004785643	0	27	-1.0	-50.71	273.71	0.13	-50.58
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004785644	0	36	-1.0	-53.67	324.95	3.39	-50.28
CCCCC(C(=O)[N-]S(=O)(=O)CC(=O)OC)C(C)C	REAL250004785645	0	41	-1.0	-52.23	334.94	3.54	-48.69
COC(=O)CS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004785646	0	34	-1.0	-54.17	301.16	1.27	-52.90
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004785647	0	29	-1.0	-52.50	268.17	-0.77	-53.27
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004785648	0	31	-1.0	-52.74	276.60	1.71	-51.03
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004785649	0	37	-1.0	-52.62	315.67	2.93	-49.69
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004785650	0	27	-1.0	-60.68	278.73	-0.36	-61.04
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004785651	0	24	-1.0	-54.51	264.66	0.91	-53.60
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004785652	0	31	-1.0	-53.37	280.78	1.73	-51.64
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004785653	0	32	-1.0	-56.69	300.32	-0.65	-57.34
COC(=O)CS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004785654	0	30	-1.0	-55.68	284.11	-0.02	-55.70
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004785655	0	24	-1.0	-55.17	264.64	0.84	-54.33
CCC(CC(=O)[N-]S(=O)(=O)CC(=O)OC)C(C)(C)C	REAL250004785656	0	41	-1.0	-51.15	323.98	2.40	-48.75
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004785657	0	27	-1.0	-53.18	276.79	0.47	-52.71
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004785658	0	26	-1.0	-52.94	264.61	-3.08	-56.02
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004785659	0	29	-1.0	-55.21	280.95	0.53	-54.68
CCOC(C(=O)[N-]S(=O)(=O)CC(=O)OC)C(C)C	REAL250004785660	0	36	-1.0	-54.88	310.86	1.80	-53.08
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004785661	0	36	-1.0	-49.73	312.78	-0.88	-50.61
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004785662	0	33	-1.0	-49.71	290.67	-1.66	-51.37
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004785663	0	26	-1.0	-50.71	256.24	-0.60	-51.31
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785664	0	29	-1.0	-51.02	277.72	0.14	-50.88
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004785665	0	31	-1.0	-52.74	294.50	1.69	-51.05
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004785666	0	32	-1.0	-69.86	296.20	-2.80	-72.66
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785667	0	33	-1.0	-49.32	295.01	-1.77	-51.09
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004785668	0	27	-1.0	-55.50	260.57	0.25	-55.25
COC(=O)CS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004785669	0	29	-1.0	-52.24	274.28	-1.67	-53.91
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004785670	0	30	-1.0	-63.24	285.42	1.81	-61.43
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004785671	0	32	-1.0	-51.48	297.59	0.73	-50.75
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004785672	0	30	-1.0	-54.84	289.66	1.83	-53.01
COC(=O)CS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004785673	0	34	-1.0	-55.33	291.71	2.19	-53.14
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004785674	0	30	-1.0	-56.77	278.08	1.38	-55.39
COC(=O)CS(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004785675	0	37	-1.0	-55.06	311.53	1.11	-53.95
COC(=O)CS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004785676	0	35	-1.0	-53.64	299.20	0.17	-53.47
COC(=O)CS(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004785677	0	28	-1.0	-55.77	286.95	0.60	-55.17
COC(=O)CS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004785678	0	27	-1.0	-56.46	277.54	0.50	-55.96
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004785679	0	34	-1.0	-54.05	300.88	2.52	-51.53
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004785680	0	34	-1.0	-69.07	300.03	0.84	-68.23
COC(=O)CS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004785681	0	31	-1.0	-50.46	280.34	-0.79	-51.25
COC(=O)CS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004785682	0	34	-1.0	-53.88	294.63	2.57	-51.31
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004785683	0	34	-1.0	-54.36	295.75	2.14	-52.22
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004785684	0	37	-1.0	-56.31	303.11	2.23	-54.08
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785685	0	33	-1.0	-49.21	293.83	0.82	-48.39
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004785686	0	25	-1.0	-56.24	250.63	-1.52	-57.76
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004785687	0	30	-1.0	-64.47	283.10	-0.02	-64.49
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004785688	0	34	-1.0	-50.73	294.34	-0.18	-50.91
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004785689	0	35	-1.0	-53.37	285.73	1.98	-51.39
CCN1C=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)C(C)=N1	REAL250004785690	0	33	-1.0	-56.73	303.81	0.61	-56.12
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004785691	0	41	-1.0	-52.44	316.49	2.19	-50.25
COCC=CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785692	0	28	-1.0	-54.40	269.06	-1.26	-55.66
CCC1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CCNC1=O	REAL250004785693	0	34	-1.0	-52.37	293.10	-1.52	-53.89
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004785694	0	29	-1.0	-59.37	280.75	0.28	-59.09
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004785695	0	29	-1.0	-47.29	277.39	0.27	-47.02
COC(=O)CS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004785696	0	25	-1.0	-49.82	263.30	-0.09	-49.91
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004785697	0	27	-1.0	-52.98	276.74	-0.69	-53.67
CCOCCCCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785698	0	39	-1.0	-53.06	342.15	1.45	-51.61
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004785699	0	26	-1.0	-57.03	255.48	-0.72	-57.75
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004785700	0	29	-1.0	-50.10	281.28	2.60	-47.50
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004785701	0	34	-1.0	-54.13	301.74	2.57	-51.56
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC(=O)OC)=C1C	REAL250004785702	0	33	-1.0	-55.26	301.50	0.49	-54.77
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004785703	0	30	-1.0	-57.77	285.73	-0.39	-58.16
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004785704	0	35	-1.0	-58.49	297.77	1.05	-57.44
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004785705	0	25	-1.0	-55.09	253.43	-2.94	-58.03
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004785706	0	30	-1.0	-55.31	290.12	-1.07	-56.38
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004785707	0	29	-1.0	-54.76	279.54	-2.33	-57.09
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004785708	0	34	-1.0	-67.32	301.50	0.92	-66.40
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785709	0	39	-1.0	-55.26	318.44	2.62	-52.64
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004785710	0	27	-1.0	-55.37	264.07	0.08	-55.29
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004785711	0	30	-1.0	-56.90	284.84	1.56	-55.34
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004785712	0	31	-1.0	-66.44	281.12	-1.44	-67.88
COC(=O)CS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004785713	0	30	-1.0	-54.23	278.05	-3.13	-57.36
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004785714	0	27	-1.0	-54.07	258.88	-0.60	-54.67
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004785715	0	29	-1.0	-62.35	280.87	-0.12	-62.47
CCCC(CC)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785716	0	35	-1.0	-51.71	298.15	2.42	-49.29
COC(=O)CS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004785717	0	32	-1.0	-55.11	297.57	2.82	-52.29
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004785718	0	34	-1.0	-52.11	290.31	2.12	-49.99
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(=O)OC)=C1C	REAL250004785719	0	34	-1.0	-60.66	305.73	2.32	-58.34
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004785720	0	30	-1.0	-54.62	278.85	1.04	-53.58
COC(=O)CS(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004785721	0	37	-1.0	-52.27	316.83	1.11	-51.16
COC(=O)CS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004785722	0	31	-1.0	-50.92	283.28	-2.41	-53.33
COC(=O)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004785723	0	34	-1.0	-52.10	306.63	2.88	-49.22
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785724	0	33	-1.0	-49.11	283.97	1.27	-47.84
COC(=O)CS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004785725	0	28	-1.0	-55.14	267.06	0.09	-55.05
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004785726	0	31	-1.0	-56.22	278.93	0.16	-56.06
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004785727	0	35	-1.0	-52.18	307.02	0.92	-51.26
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004785728	0	37	-1.0	-56.83	318.87	1.19	-55.64
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004785729	0	34	-1.0	-53.96	298.04	-0.42	-54.38
C=C1CCC(C(=O)[N-]S(=O)(=O)CC(=O)OC)CC1	REAL250004785730	0	34	-1.0	-52.18	296.66	2.06	-50.12
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004785731	0	37	-1.0	-51.98	302.72	2.46	-49.52
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004785732	0	31	-1.0	-53.45	290.07	1.29	-52.16
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004785733	0	29	-1.0	-47.97	277.55	0.26	-47.71
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004785734	0	34	-1.0	-53.41	290.48	0.78	-52.63
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004785735	0	34	-1.0	-53.89	292.32	2.32	-51.57
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004785736	0	30	-1.0	-62.05	285.93	0.49	-61.56
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785737	0	35	-1.0	-53.72	305.75	0.43	-53.29
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004785738	0	34	-1.0	-64.48	301.92	-2.40	-66.88
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004785739	0	34	-1.0	-53.31	294.44	2.02	-51.29
C#CCSCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785740	0	26	-1.0	-53.91	272.42	0.93	-52.98
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004785741	0	25	-1.0	-62.12	251.22	-1.22	-63.34
COC(=O)CS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004785742	0	30	-1.0	-50.76	270.55	0.62	-50.14
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004785743	0	31	-1.0	-63.64	296.12	-2.45	-66.09
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785744	0	34	-1.0	-49.98	304.12	0.42	-49.56
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004785745	0	31	-1.0	-54.24	291.40	0.12	-54.12
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004785746	0	26	-1.0	-51.31	257.11	-0.53	-51.84
COC(=O)CS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004785747	0	28	-1.0	-48.92	273.06	-0.76	-49.68
COC(=O)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004785748	0	31	-1.0	-55.41	278.10	1.66	-53.75
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004785749	0	31	-1.0	-61.88	296.61	2.02	-59.86
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004785750	0	34	-1.0	-52.21	294.12	2.22	-49.99
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004785751	0	33	-1.0	-59.08	294.83	1.73	-57.35
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004785752	0	37	-1.0	-52.54	307.46	2.88	-49.66
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004785753	0	31	-1.0	-51.62	296.59	2.48	-49.14
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004785754	0	31	-1.0	-53.35	277.52	1.39	-51.96
CCCCC1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CC1	REAL250004785755	0	36	-1.0	-55.25	318.02	2.60	-52.65
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004785756	0	29	-1.0	-59.31	278.29	0.26	-59.05
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004785757	0	41	-1.0	-54.90	319.29	2.17	-52.73
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004785758	0	29	-1.0	-53.21	279.06	0.25	-52.96
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785759	0	33	-1.0	-50.22	292.00	1.60	-48.62
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004785760	0	30	-1.0	-61.53	287.64	2.82	-58.71
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004785761	0	29	-1.0	-56.44	284.09	-0.04	-56.48
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004785762	0	32	-1.0	-64.67	294.69	2.19	-62.48
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004785763	0	32	-1.0	-53.42	300.44	0.98	-52.44
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004785764	0	39	0.0	-45.11	316.71	1.87	-43.24
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004785764	1	39	0.0	-44.04	315.92	1.81	-42.23
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004785764	1	38	-1.0	-54.94	315.65	-0.16	-55.10
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785765	0	34	-1.0	-50.12	299.33	-0.04	-50.16
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004785766	0	36	-1.0	-53.97	316.16	3.12	-50.85
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004785767	0	29	-1.0	-52.26	282.91	-2.16	-54.42
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004785768	0	29	-1.0	-54.26	282.76	-3.93	-58.19
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004785769	0	29	-1.0	-48.80	281.93	-2.27	-51.07
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004785770	0	32	-1.0	-48.16	285.29	1.05	-47.11
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004785771	0	31	-1.0	-54.20	286.44	-0.55	-54.75
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004785772	0	24	-1.0	-48.86	248.61	-0.50	-49.36
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004785773	0	33	-1.0	-55.27	289.51	1.70	-53.57
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004785774	0	39	-1.0	-55.14	316.31	2.17	-52.97
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004785775	0	32	-1.0	-57.63	293.09	0.84	-56.79
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004785776	0	31	-1.0	-52.73	277.28	1.37	-51.36
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004785777	0	34	-1.0	-53.50	289.76	-0.65	-54.15
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004785778	0	29	-1.0	-60.79	280.82	-0.11	-60.90
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004785779	0	32	-1.0	-59.32	294.32	0.78	-58.54
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004785780	0	37	-1.0	-51.07	305.05	0.34	-50.73
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)C=N1	REAL250004785781	0	31	-1.0	-54.47	298.49	0.60	-53.87
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004785782	0	39	-1.0	-54.24	318.48	2.54	-51.70
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004785783	0	29	-1.0	-64.59	278.16	-1.38	-65.97
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004785784	0	32	-1.0	-50.03	300.46	1.04	-48.99
COC(=O)CS(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004785785	0	39	-1.0	-53.48	325.05	2.71	-50.77
COC(=O)CS(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004785786	0	41	-1.0	-52.51	330.79	3.24	-49.27
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004785787	0	28	-1.0	-44.75	268.41	-1.31	-46.06
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785788	0	30	-1.0	-52.02	281.74	-2.60	-54.62
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC(=O)OC)CCC1	REAL250004785789	0	34	-1.0	-49.90	300.26	2.04	-47.86
COC(=O)CS(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004785790	0	37	-1.0	-55.64	315.73	1.75	-53.89
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004785791	0	33	-1.0	-50.07	305.06	2.10	-47.97
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004785792	0	29	-1.0	-55.67	282.37	0.16	-55.51
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004785793	0	32	-1.0	-52.74	283.76	-0.10	-52.84
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004785794	0	36	-1.0	-51.64	315.25	2.56	-49.08
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004785795	0	37	-1.0	-53.05	310.09	0.37	-52.68
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004785796	0	37	-1.0	-54.60	313.45	2.93	-51.67
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004785797	0	34	-1.0	-57.92	297.40	0.24	-57.68
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004785798	0	34	-1.0	-52.98	286.68	2.06	-50.92
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004785799	0	33	-1.0	-58.40	303.65	1.02	-57.38
CCC1=NC(C(=O)[N-]S(=O)(=O)CC(=O)OC)=CS1	REAL250004785800	0	29	-1.0	-57.58	288.89	-0.23	-57.81
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004785801	0	37	-1.0	-52.53	307.70	2.88	-49.65
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004785802	0	37	-1.0	-51.34	308.08	2.72	-48.62
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004785803	0	32	-1.0	-54.20	282.64	0.00	-54.20
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004785804	0	37	-1.0	-55.35	311.40	2.64	-52.71
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004785805	0	30	-1.0	-54.05	286.94	0.81	-53.24
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004785806	0	31	-1.0	-55.82	295.58	1.81	-54.01
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004785807	0	33	-1.0	-51.54	291.58	1.77	-49.77
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004785808	0	27	-1.0	-56.86	253.29	0.45	-56.41
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004785809	0	35	-1.0	-55.59	297.23	2.69	-52.90
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004785810	0	37	-1.0	-53.81	310.13	2.69	-51.12
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785811	0	36	-1.0	-55.00	315.51	3.57	-51.43
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004785812	0	30	-1.0	-71.20	284.61	0.99	-70.21
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004785813	0	31	-1.0	-54.66	292.06	2.58	-52.08
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004785814	0	37	-1.0	-53.13	302.67	2.62	-50.51
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004785815	0	29	-1.0	-52.20	278.26	0.03	-52.17
COC(=O)CS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004785816	0	31	-1.0	-55.64	282.78	0.57	-55.07
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004785817	0	37	-1.0	-52.43	309.71	2.91	-49.52
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004785818	0	26	-1.0	-50.26	267.49	-0.38	-50.64
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004785819	0	30	-1.0	-69.19	286.28	2.60	-66.59
CCOCCOCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785820	0	37	-1.0	-51.38	333.13	-0.65	-52.03
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004785821	0	27	-1.0	-53.99	260.60	0.67	-53.32
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004785822	0	35	-1.0	-57.11	310.69	0.84	-56.27
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004785823	0	29	-1.0	-47.53	267.55	0.37	-47.16
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004785824	0	34	-1.0	-58.62	297.66	-2.05	-60.67
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004785825	0	30	-1.0	-51.74	294.00	1.85	-49.89
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004785826	0	29	-1.0	-55.58	268.19	0.23	-55.35
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004785827	0	30	-1.0	-54.53	276.56	1.24	-53.29
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004785828	0	31	-1.0	-48.43	294.39	1.91	-46.52
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004785829	0	34	-1.0	-56.96	303.54	3.48	-53.48
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004785830	0	27	-1.0	-52.86	279.69	-0.07	-52.93
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004785831	0	28	-1.0	-61.77	280.82	0.72	-61.05
COC(=O)CS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004785832	0	31	-1.0	-51.74	290.86	1.92	-49.82
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785833	0	33	-1.0	-51.50	299.28	1.85	-49.65
COC(=O)CS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004785834	0	33	-1.0	-51.79	299.13	-0.65	-52.44
COC(=O)CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004785835	0	28	-1.0	-53.81	272.72	0.26	-53.55
COC(=O)CS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004785836	0	27	-1.0	-54.65	276.27	-0.25	-54.90
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004785837	0	37	-1.0	-50.01	310.42	0.48	-49.53
CCC(C(=O)[N-]S(=O)(=O)CC(=O)OC)C(C)C	REAL250004785838	0	35	-1.0	-50.76	292.53	2.21	-48.55
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785839	0	34	-1.0	-55.53	307.46	3.37	-52.16
COC(=O)CS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004785840	0	28	-1.0	-54.96	283.62	-0.05	-55.01
COC(=O)CS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004785841	0	33	-1.0	-52.80	290.11	1.60	-51.20
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004785842	0	29	-1.0	-50.09	278.51	0.27	-49.82
COC(=O)CS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004785843	0	32	-1.0	-53.92	285.95	-0.01	-53.93
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004785844	0	33	-1.0	-53.30	305.09	1.67	-51.63
CCC1=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)C=C(C)O1	REAL250004785845	0	33	-1.0	-55.36	303.89	1.75	-53.61
CCC1=CC(C(=O)[N-]S(=O)(=O)CC(=O)OC)=C(C)O1	REAL250004785846	0	33	-1.0	-54.61	303.89	1.75	-52.86
COC(=O)CS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004785847	0	31	-1.0	-48.39	283.01	-0.84	-49.23
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785848	0	41	-1.0	-51.40	334.57	2.82	-48.58
CCC1=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)OC=N1	REAL250004785849	0	29	-1.0	-52.95	276.35	-2.60	-55.55
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004785850	0	26	-1.0	-56.99	262.51	-0.95	-57.94
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004785851	0	36	-1.0	-54.06	304.52	1.79	-52.27
COC(=O)CS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004785852	0	33	-1.0	-50.59	301.04	1.77	-48.82
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004785853	0	27	-1.0	-53.48	255.49	0.47	-53.01
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004785854	0	32	-1.0	-53.33	298.13	0.93	-52.40
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004785855	0	33	-1.0	-53.49	284.05	1.23	-52.26
COCC1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CCCO1	REAL250004785856	0	35	-1.0	-56.44	310.32	-1.41	-57.85
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785857	0	31	-1.0	-61.72	286.87	0.70	-61.02
C#CC1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CCCC1	REAL250004785858	0	32	-1.0	-54.17	290.31	1.88	-52.29
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004785859	0	31	-1.0	-65.60	283.96	1.02	-64.58
COC(=O)CS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004785860	0	30	-1.0	-47.70	282.44	-0.14	-47.84
COC(=O)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004785861	0	37	-1.0	-55.08	304.73	2.42	-52.66
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004785862	0	29	-1.0	-52.85	281.79	1.88	-50.97
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004785863	0	35	-1.0	-53.39	292.18	0.09	-53.30
CCC(CCOC)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785864	0	36	-1.0	-53.46	310.32	0.71	-52.75
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004785865	0	30	-1.0	-53.18	282.40	-0.42	-53.60
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004785866	0	30	-1.0	-49.14	287.09	0.62	-48.52
CCC1=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)N=CS1	REAL250004785867	0	29	-1.0	-57.48	283.99	-0.18	-57.66
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004785868	0	29	-1.0	-53.23	266.78	-0.28	-53.51
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CC(=O)OC)=N1	REAL250004785869	0	33	-1.0	-61.46	306.41	0.76	-60.70
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004785870	0	29	-1.0	-46.48	276.77	0.74	-45.74
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785871	0	31	-1.0	-57.87	284.78	2.30	-55.57
COC(=O)CS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004785872	0	33	-1.0	-51.01	295.66	1.61	-49.40
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004785873	0	31	-1.0	-47.63	287.09	1.80	-45.83
COC(=O)CS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004785874	0	27	-1.0	-51.57	259.80	-4.09	-55.66
COC(=O)CS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004785875	0	33	-1.0	-52.02	289.35	-4.99	-57.01
COC(=O)CS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004785876	0	31	-1.0	-53.16	284.92	-2.42	-55.58
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004785877	0	32	-1.0	-49.45	299.76	2.03	-47.42
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004785878	0	35	-1.0	-52.97	304.07	0.19	-52.78
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004785879	0	33	-1.0	-59.83	301.13	1.45	-58.38
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)CC(=O)OC)C1	REAL250004785880	0	39	-1.0	-53.29	322.35	2.61	-50.68
COC(=O)CS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004785881	0	25	-1.0	-53.68	252.45	-1.75	-55.43
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004785882	0	37	-1.0	-54.10	310.33	2.66	-51.44
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004785883	0	33	-1.0	-59.87	305.40	1.60	-58.27
COC(=O)CS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004785884	0	33	-1.0	-51.31	295.41	1.83	-49.48
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004785885	0	30	-1.0	-58.66	282.39	0.09	-58.57
COC(=O)CS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004785886	0	32	-1.0	-53.36	300.65	0.82	-52.54
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004785887	0	30	-1.0	-59.57	291.50	0.14	-59.43
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004785888	0	32	-1.0	-48.71	287.23	0.55	-48.16
CCCC(CC)CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785889	0	38	-1.0	-51.93	318.10	2.44	-49.49
COC(=O)CS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004785890	0	28	-1.0	-52.17	278.11	1.48	-50.69
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785891	0	32	-1.0	-47.47	306.38	-2.32	-49.79
COCC1=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)OC=C1	REAL250004785892	0	31	-1.0	-54.05	294.42	-0.81	-54.86
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004785893	0	30	-1.0	-53.75	284.29	-1.04	-54.79
COC(=O)CS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004785894	0	29	-1.0	-52.64	273.82	-3.59	-56.23
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004785895	0	33	-1.0	-53.67	304.84	0.14	-53.53
COC(=O)CS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004785896	0	35	-1.0	-53.71	309.66	-0.42	-54.13
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004785897	0	27	-1.0	-54.10	270.08	-0.91	-55.01
COC(=O)CS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004785898	0	30	-1.0	-50.32	279.18	1.11	-49.21
COC(=O)CS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004785899	0	30	-1.0	-50.55	282.00	1.45	-49.10
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004785900	0	25	-1.0	-55.03	268.02	-0.73	-55.76
COC(=O)CS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004785901	0	26	-1.0	-52.05	254.51	-4.31	-56.36
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004785902	0	26	-1.0	-52.12	254.56	-4.32	-56.44
CCC(CC(=O)[N-]S(=O)(=O)CC(=O)OC)C1CC1	REAL250004785903	0	36	-1.0	-50.84	307.60	2.46	-48.38
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004785904	0	31	-1.0	-55.06	283.48	1.99	-53.07
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004785905	0	32	-1.0	-54.05	294.88	-2.58	-56.63
COC(=O)CS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004785906	0	31	-1.0	-49.35	288.02	-0.10	-49.45
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785907	0	31	-1.0	-54.20	292.55	-1.77	-55.97
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004785908	0	29	-1.0	-53.10	284.42	0.88	-52.22
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004785909	0	29	-1.0	-50.15	280.14	-2.75	-52.90
COC(=O)CS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004785910	0	36	-1.0	-50.63	314.00	2.50	-48.13
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004785911	0	35	-1.0	-56.45	304.76	0.41	-56.04
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004785912	0	34	-1.0	-54.29	301.81	3.37	-50.92
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004785913	0	30	-1.0	-59.14	272.32	0.96	-58.18
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004785914	0	36	-1.0	-54.34	305.09	2.10	-52.24
CCC1=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)C(C)=CO1	REAL250004785915	0	33	-1.0	-57.48	307.52	1.60	-55.88
COC(=O)CS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004785916	0	37	-1.0	-56.25	305.68	2.55	-53.70
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785917	0	39	-1.0	-49.30	323.21	0.43	-48.87
CCSC(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785918	0	30	-1.0	-53.96	285.10	0.98	-52.98
COC(=O)CS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004785919	0	32	-1.0	-55.68	287.13	-1.02	-56.70
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CC(=O)OC)C1	REAL250004785920	0	36	-1.0	-53.28	306.35	2.10	-51.18
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004785921	0	29	-1.0	-50.39	271.76	0.64	-49.75
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004785922	0	32	-1.0	-51.74	292.71	0.92	-50.82
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004785923	0	33	-1.0	-55.00	300.28	1.57	-53.43
COC(=O)CS(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004785924	0	37	-1.0	-56.77	313.79	0.99	-55.78
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004785925	0	31	-1.0	-53.83	294.11	-0.06	-53.89
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004785926	0	26	-1.0	-48.88	262.90	-0.14	-49.02
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004785927	0	29	-1.0	-54.56	284.29	-0.77	-55.33
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004785928	0	26	-1.0	-44.62	267.44	-0.32	-44.94
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004785929	0	34	-1.0	-54.33	302.03	3.35	-50.98
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004785930	0	28	-1.0	-68.72	284.35	-0.27	-68.99
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004785931	0	32	-1.0	-59.47	295.59	1.33	-58.14
COC(=O)CS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004785932	0	35	-1.0	-51.20	299.13	0.27	-50.93
CCN1C=NC(C(=O)[N-]S(=O)(=O)CC(=O)OC)=N1	REAL250004785933	0	29	-1.0	-64.81	279.92	0.62	-64.19
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004785934	0	28	-1.0	-52.61	279.83	0.24	-52.37
COC(=O)CS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004785935	0	32	-1.0	-50.52	288.79	1.17	-49.35
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785936	0	27	-1.0	-49.32	273.45	0.94	-48.38
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004785937	0	36	-1.0	-52.55	306.27	2.34	-50.21
COC(=O)CS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004785938	0	36	-1.0	-51.50	313.35	2.71	-48.79
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004785939	0	36	0.0	-58.17	303.24	1.41	-56.76
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004785939	1	36	0.0	-58.14	303.25	1.40	-56.74
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004785940	0	33	-1.0	-48.13	300.83	2.14	-45.99
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004785941	0	29	-1.0	-54.03	282.07	-1.25	-55.28
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785942	0	36	-1.0	-49.56	304.47	1.98	-47.58
CCC(CC(=O)[N-]S(=O)(=O)CC(=O)OC)OC	REAL250004785943	0	33	-1.0	-53.81	290.29	0.49	-53.32
CCC(CC(=O)[N-]S(=O)(=O)CC(=O)OC)C1CCC1	REAL250004785944	0	39	-1.0	-51.95	321.96	2.91	-49.04
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004785945	0	33	-1.0	-54.07	304.78	1.32	-52.75
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004785946	0	33	-1.0	-52.76	304.92	1.36	-51.40
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004785947	0	37	-1.0	-53.53	301.82	2.42	-51.11
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004785948	0	32	-1.0	-46.89	287.68	0.51	-46.38
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004785949	0	33	-1.0	-53.64	294.48	1.86	-51.78
CCCC1=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)OC=N1	REAL250004785950	0	32	-1.0	-53.20	297.82	-1.82	-55.02
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004785951	0	32	-1.0	-58.20	293.24	0.81	-57.39
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004785952	0	30	-1.0	-62.29	283.53	-0.32	-62.61
COC(=O)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004785953	0	32	-1.0	-51.28	288.07	-0.48	-51.76
COC(=O)CS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004785954	0	35	-1.0	-55.93	294.33	0.21	-55.72
COC(=O)CS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004785955	0	29	-1.0	-54.86	266.25	-0.96	-55.82
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004785956	0	31	-1.0	-52.08	276.13	1.52	-50.56
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004785957	0	29	-1.0	-52.42	272.77	0.23	-52.19
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004785958	0	29	-1.0	-61.25	279.83	0.13	-61.12
C#CCC1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CCCC1	REAL250004785959	0	35	-1.0	-55.62	307.55	3.10	-52.52
COC(=O)CS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004785960	0	30	-1.0	-49.29	285.81	2.16	-47.13
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004785961	0	33	-1.0	-56.89	307.08	1.60	-55.29
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785962	0	30	-1.0	-54.63	288.27	1.72	-52.91
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004785963	0	36	-1.0	-53.11	310.61	2.33	-50.78
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004785964	0	29	-1.0	-47.83	280.26	-2.47	-50.30
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004785965	0	29	-1.0	-64.03	281.70	-0.31	-64.34
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004785966	0	28	-1.0	-51.11	271.77	0.07	-51.04
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004785967	0	30	-1.0	-45.39	279.59	0.48	-44.91
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004785968	0	31	-1.0	-54.66	292.06	2.58	-52.08
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004785969	0	33	-1.0	-51.82	301.13	1.36	-50.46
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004785970	0	30	-1.0	-47.69	291.94	0.59	-47.10
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004785971	0	32	-1.0	-55.66	299.03	3.15	-52.51
COC(=O)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004785972	0	32	-1.0	-54.59	288.03	-0.44	-55.03
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004785973	0	35	-1.0	-54.26	305.00	1.13	-53.13
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004785974	0	30	-1.0	-49.34	276.35	1.06	-48.28
CCSCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785975	0	27	-1.0	-52.69	266.65	0.41	-52.28
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004785976	0	29	-1.0	-66.87	277.91	0.32	-66.55
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785977	0	39	-1.0	-52.30	330.38	3.28	-49.02
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004785978	0	31	-1.0	-56.64	279.51	0.34	-56.30
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004785979	0	29	-1.0	-59.91	279.87	2.65	-57.26
COC(=O)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004785980	0	35	-1.0	-51.03	304.08	0.54	-50.49
COC(=O)CS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004785981	0	33	-1.0	-51.77	289.18	-0.05	-51.82
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(=O)OC)=C1	REAL250004785982	0	29	-1.0	-57.92	287.01	2.68	-55.24
COC(=O)CS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004785983	0	35	-1.0	-51.83	294.04	0.07	-51.76
COC(=O)CS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004785984	0	32	-1.0	-55.42	282.48	-0.39	-55.81
COC(=O)CS(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004785985	0	35	-1.0	-52.27	303.81	0.12	-52.15
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004785986	0	31	-1.0	-52.91	287.57	1.82	-51.09
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004785987	0	31	-1.0	-48.45	288.00	1.23	-47.22
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004785989	0	36	-1.0	-53.68	320.46	3.24	-50.44
COC(=O)CS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004785990	0	34	-1.0	-52.14	293.98	2.23	-49.91
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004785991	0	33	-1.0	-49.80	298.39	1.80	-48.00
COCCOCC=CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004785992	0	35	-1.0	-57.51	324.54	-1.03	-58.54
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004785993	0	34	-1.0	-52.28	296.98	2.14	-50.14
CC[C@H](CC(=O)[N-]S(=O)(=O)CC(=O)OC)C(C)C	REAL250004785994	0	38	-1.0	-51.55	310.48	2.06	-49.49
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004785995	0	30	-1.0	-52.01	291.53	1.76	-50.25
COC(=O)CS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004785996	0	31	-1.0	-53.04	275.72	1.77	-51.27
CCC(C(=O)[N-]S(=O)(=O)CC(=O)OC)N1C=NC=N1	REAL250004785997	0	32	-1.0	-47.57	294.04	1.87	-45.70
C#CCC1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CCOC1	REAL250004785998	0	33	-1.0	-51.77	297.14	0.47	-51.30
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004785999	0	32	-1.0	-55.36	292.29	-0.05	-55.41
CCC=CC=CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004786000	0	31	-1.0	-53.69	291.97	1.89	-51.80
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004786001	0	30	-1.0	-54.90	286.90	1.26	-53.64
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004786002	0	34	-1.0	-53.41	304.47	0.02	-53.39
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004786003	0	31	-1.0	-52.23	278.16	1.60	-50.63
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004786004	0	33	-1.0	-54.41	297.59	1.52	-52.89
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004786005	0	33	-1.0	-54.87	292.27	0.84	-54.03
COC(=O)CS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004786006	0	32	-1.0	-52.51	293.21	1.55	-50.96
CCN1N=NC(C(=O)[N-]S(=O)(=O)CC(=O)OC)=C1C	REAL250004786007	0	32	-1.0	-56.25	297.52	-0.97	-57.22
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004786008	0	27	-1.0	-53.66	261.00	-1.38	-55.04
COC(=O)CS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004786009	0	28	-1.0	-54.71	273.01	-1.50	-56.21
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004786010	0	33	-1.0	-51.82	303.86	2.04	-49.78
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004786011	0	29	-1.0	-53.83	276.51	-1.62	-55.45
COC(=O)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004786012	0	28	-1.0	-56.68	267.70	1.17	-55.51
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004786013	0	25	-1.0	-54.95	257.66	-1.15	-56.10
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004786014	0	37	-1.0	-50.77	302.91	0.15	-50.62
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004786015	0	29	-1.0	-51.75	277.11	2.77	-48.98
COC(=O)CS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004786016	0	28	-1.0	-54.62	274.44	-1.89	-56.51
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004786017	0	30	-1.0	-58.17	286.94	1.83	-56.34
CCN1N=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)C=C1C	REAL250004786018	0	33	-1.0	-62.52	304.75	0.49	-62.03
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004786019	0	34	-1.0	-52.65	294.02	2.37	-50.28
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004786020	0	34	-1.0	-57.81	306.26	3.06	-54.75
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004786021	0	29	-1.0	-53.58	281.59	-0.02	-53.60
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004786022	0	37	-1.0	-52.64	318.80	3.00	-49.64
COC(=O)CS(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004786023	0	31	-1.0	-56.06	295.85	-0.37	-56.43
C=CC1(C(=O)[N-]S(=O)(=O)CC(=O)OC)CCC1	REAL250004786024	0	31	-1.0	-54.46	277.19	1.66	-52.80
COC(=O)CS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004786025	0	32	-1.0	-51.96	282.17	-0.51	-52.47
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004786026	0	39	-1.0	-53.87	320.71	2.65	-51.22
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004786027	0	31	-1.0	-54.70	280.75	1.69	-53.01
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004786028	0	30	-1.0	-52.67	287.10	0.85	-51.82
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004786029	0	33	-1.0	-55.82	299.10	1.36	-54.46
COC(=O)CS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004786030	0	25	-1.0	-53.97	250.73	-0.60	-54.57
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004786031	0	34	-1.0	-49.97	294.72	-0.31	-50.28
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004786032	0	31	-1.0	-54.06	271.41	1.48	-52.58
COC(=O)CS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004786033	0	33	-1.0	-48.43	289.53	-2.29	-50.72
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004786034	0	29	-1.0	-58.76	277.09	0.25	-58.51
COC(=O)CS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004786035	0	34	-1.0	-56.51	298.76	0.62	-55.89
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004786036	0	30	-1.0	-62.39	282.94	-0.38	-62.77
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC(=O)OC)C2	REAL250004786037	0	35	-1.0	-52.33	311.27	2.75	-49.58
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004786038	0	31	-1.0	-56.89	280.95	1.55	-55.34
COC(=O)CS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004786039	0	37	-1.0	-53.08	305.68	2.59	-50.49
CCCOCCCC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004786040	0	36	-1.0	-52.94	320.65	0.69	-52.25
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004786041	0	28	-1.0	-50.83	276.52	0.85	-49.98
COC(=O)CS(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004786042	0	41	-1.0	-51.14	327.36	2.54	-48.60
COC(=O)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004786043	0	32	-1.0	-58.81	294.48	0.06	-58.75
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004786044	0	37	-1.0	-50.96	310.05	0.40	-50.56
COC(=O)CS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004786045	0	31	-1.0	-53.45	288.89	1.77	-51.68
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004786046	0	31	-1.0	-57.82	289.86	1.50	-56.32
COC(=O)CS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004786047	0	34	-1.0	-52.38	289.36	0.65	-51.73
COC(=O)CS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004786048	0	31	-1.0	-62.32	283.68	1.16	-61.16
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004786049	0	29	-1.0	-54.31	279.73	0.21	-54.10
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004786050	0	34	-1.0	-52.41	302.40	2.53	-49.88
COC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004786051	0	33	-1.0	-54.03	305.06	0.18	-53.85
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004786052	0	38	-1.0	-52.39	317.68	2.30	-50.09
COC(=O)CS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004786053	0	34	-1.0	-52.64	297.32	1.93	-50.71
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004786054	0	37	-1.0	-54.30	320.54	2.88	-51.42
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004786055	0	37	-1.0	-54.95	309.75	2.59	-52.36
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004786056	0	24	-1.0	-51.86	244.13	0.06	-51.80
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004786057	0	24	-1.0	-50.79	245.63	0.02	-50.77
COC(=O)CS(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004786058	0	35	-1.0	-54.13	304.82	0.23	-53.90
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004786059	0	30	-1.0	-60.28	284.14	2.07	-58.21
COC(=O)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004786060	0	31	-1.0	-55.34	282.06	1.72	-53.62
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004786061	0	30	-1.0	-48.92	294.93	0.56	-48.36
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004786062	0	27	-1.0	-59.68	260.46	0.24	-59.44
COC(=O)CS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004786063	0	30	-1.0	-50.93	274.56	1.14	-49.79
COC(=O)CS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004786064	0	31	-1.0	-48.69	279.07	-0.87	-49.56
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)CC(=O)OC)O1	REAL250004786065	0	37	-1.0	-57.51	316.74	1.64	-55.87
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004786066	0	35	-1.0	-56.93	304.89	1.31	-55.62
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004786067	0	34	-1.0	-54.30	304.33	2.32	-51.98
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004786068	0	29	-1.0	-50.49	281.17	0.05	-50.44
COC(=O)CS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004786069	0	29	-1.0	-51.31	266.33	-1.12	-52.43
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004786070	0	29	-1.0	-55.01	280.40	-2.23	-57.24
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004786071	0	30	-1.0	-51.28	286.11	1.41	-49.87
COC(=O)CS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004786072	0	34	-1.0	-49.53	299.48	-1.89	-51.42
COC(=O)CS(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004786073	0	36	-1.0	-53.01	308.38	2.13	-50.88
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004786074	0	31	-1.0	-52.59	272.80	-0.98	-53.57
COC(=O)CS(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004786075	0	37	-1.0	-52.58	317.89	0.61	-51.97
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004786076	0	35	-1.0	-51.24	298.44	1.22	-50.02
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004786077	0	32	-1.0	-48.84	299.98	-0.59	-49.43
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004786078	0	35	-1.0	-57.98	306.35	1.52	-56.46
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004786079	0	39	-1.0	-52.23	315.29	2.69	-49.54
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004786080	0	31	-1.0	-58.55	287.28	2.84	-55.71
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004786081	0	27	-1.0	-58.16	255.79	0.69	-57.47
COC(=O)CS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004786082	0	29	-1.0	-60.66	282.15	2.49	-58.17
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004786083	0	27	-1.0	-49.23	277.72	-1.13	-50.36
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004786084	0	27	-1.0	-44.73	270.97	-0.38	-45.11
COC(=O)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004786085	0	35	-1.0	-52.53	300.67	0.21	-52.32
COC(=O)CS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004786086	0	33	-1.0	-53.65	298.14	1.15	-52.50
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004786087	0	37	-1.0	-54.22	317.13	3.02	-51.20
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004786088	0	34	-1.0	-53.69	292.35	1.93	-51.76
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004786089	0	32	-1.0	-57.06	293.23	0.75	-56.31
COC(=O)CS(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004786090	0	34	-1.0	-50.25	304.59	2.06	-48.19
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004786091	0	34	-1.0	-54.27	292.88	2.39	-51.88
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004786092	0	33	-1.0	-53.07	298.47	2.12	-50.95
COC(=O)CS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004786093	0	32	-1.0	-51.03	287.63	1.17	-49.86
COC(=O)CS(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004786094	0	37	-1.0	-53.57	325.32	0.88	-52.69
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)CC(=O)OC)=NO1	REAL250004786095	0	32	-1.0	-56.05	297.25	0.84	-55.21
COC(=O)CS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004786096	0	29	-1.0	-51.75	279.88	-0.80	-52.55
COC(=O)CS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004786097	0	26	-1.0	-57.59	257.10	0.94	-56.65
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250004786098	0	34	-1.0	-55.33	301.41	-2.58	-57.91
CCC1=C(C(=O)[N-]S(=O)(=O)CC(=O)OC)C=CS1	REAL250004786099	0	30	-1.0	-54.34	289.32	1.84	-52.50
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004786100	0	36	0.0	-60.63	307.41	1.54	-59.09
COC(=O)CS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004786101	0	34	-1.0	-50.01	297.09	-0.08	-50.09
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004786102	0	32	-1.0	-51.77	285.77	0.87	-50.90
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004786103	0	32	-1.0	-48.21	295.23	1.77	-46.44
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004786104	0	25	-1.0	-51.65	247.08	-4.20	-55.85
COC(=O)CS(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004786105	0	34	-1.0	-47.37	298.71	-1.82	-49.19
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004786106	0	32	-1.0	-54.31	290.27	-1.84	-56.15
COC(=O)CS(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004786107	0	37	-1.0	-50.66	313.01	0.48	-50.18
COC(=O)CS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004786108	0	24	-1.0	-51.78	259.55	0.00	-51.78
COC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004786109	0	27	-1.0	-48.84	274.23	1.17	-47.67
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004786110	0	33	-1.0	-54.31	292.35	1.91	-52.40
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004786111	0	33	-1.0	-58.59	305.05	1.69	-56.90
COC(=O)CS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004786112	0	32	-1.0	-54.98	279.69	2.02	-52.96
COC(=O)CS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004786113	0	31	-1.0	-53.67	284.13	1.80	-51.87
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004786114	0	31	-1.0	-63.50	288.10	1.48	-62.02
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(=O)OC)C1	REAL250004786115	0	39	0.0	-55.53	320.90	2.05	-53.48
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(=O)OC)C1	REAL250004786115	1	39	0.0	-55.53	320.90	2.05	-53.48
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004786116	0	34	-1.0	-54.45	310.04	3.43	-51.02
COC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004786117	0	26	-1.0	-52.82	258.88	-3.17	-55.99
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2)=CC=C1[N+](=O)[O-]	REAL250004786118	0	30	-1.0	-42.30	279.66	2.82	-39.48
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=CC=C1[N+](=O)[O-]	REAL250004786119	0	33	-1.0	-42.15	295.83	3.32	-38.83
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL250004786120	0	33	-1.0	-42.89	298.94	3.34	-39.55
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2C)=CC=C1[N+](=O)[O-]	REAL250004786121	0	33	-1.0	-42.73	301.01	3.49	-39.24
CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL250004786122	0	26	-1.0	-40.49	248.83	1.22	-39.27
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C)=CC=C1[N+](=O)[O-]	REAL250004786123	0	32	-1.0	-41.03	289.65	2.70	-38.33
CCCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL250004786124	0	32	-1.0	-40.74	290.62	2.80	-37.94
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=CC=C1[N+](=O)[O-]	REAL250004786125	0	33	-1.0	-41.26	300.05	3.57	-37.69
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL250004786126	0	33	-1.0	-40.56	303.43	3.36	-37.20
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL250004786127	0	33	-1.0	-43.02	303.80	3.41	-39.61
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL250004786128	0	33	-1.0	-44.02	299.55	3.41	-40.61
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=CC=C1[N+](=O)[O-]	REAL250004786129	0	33	-1.0	-42.89	299.33	3.49	-39.40
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=CC=C1[N+](=O)[O-]	REAL250004786130	0	33	-1.0	-42.78	301.02	3.49	-39.29
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=CC=C1[N+](=O)[O-]	REAL250004786131	0	33	-1.0	-42.76	301.01	3.49	-39.27
CCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL250004786132	0	29	-1.0	-40.58	269.12	2.03	-38.55
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=CC=C1[N+](=O)[O-]	REAL250004786133	0	33	-1.0	-42.78	301.02	3.49	-39.29
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004786134	0	37	-1.0	-55.23	318.52	0.79	-54.44
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004786135	0	32	-1.0	-55.82	297.90	1.29	-54.53
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004786136	0	30	-1.0	-57.91	285.34	0.96	-56.95
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004786137	0	33	-1.0	-59.25	302.93	3.06	-56.19
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004786138	0	35	-1.0	-53.24	303.51	1.99	-51.25
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004786139	0	39	-1.0	-55.35	327.47	3.22	-52.13
CCCCCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786140	0	38	-1.0	-53.57	329.79	2.99	-50.58
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004786141	0	30	-1.0	-58.06	294.09	1.93	-56.13
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004786142	0	33	-1.0	-57.24	303.66	1.72	-55.52
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004786143	0	37	-1.0	-55.68	320.65	3.17	-52.51
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004786144	0	30	-1.0	-59.33	285.66	0.96	-58.37
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004786145	0	33	-1.0	-55.45	291.47	1.93	-53.52
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004786146	0	36	-1.0	-55.29	308.35	2.53	-52.76
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004786147	0	36	-1.0	-57.80	318.98	3.68	-54.12
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004786148	0	30	-1.0	-57.15	294.11	1.99	-55.16
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004786149	0	38	-1.0	-51.88	318.49	2.46	-49.42
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004786150	0	36	-1.0	-59.99	324.33	3.72	-56.27
CCOCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786151	0	33	-1.0	-56.70	299.87	0.88	-55.82
COC(=O)CCCS(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004786152	0	33	-1.0	-55.60	294.78	1.92	-53.68
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004786153	0	38	-1.0	-53.80	325.85	2.72	-51.08
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004786154	0	33	-1.0	-57.35	307.33	0.76	-56.59
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004786155	0	37	-1.0	-54.72	319.31	3.09	-51.63
COC(=O)CCCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004786156	0	31	-1.0	-57.25	309.17	1.72	-55.53
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004786157	0	34	-1.0	-60.25	307.00	2.91	-57.34
COC(=O)CCCS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004786158	0	34	-1.0	-50.01	314.79	-2.24	-52.25
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004786159	0	33	-1.0	-56.13	306.90	1.67	-54.46
CCSCCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786160	0	36	-1.0	-51.47	331.49	2.78	-48.69
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004786161	0	35	-1.0	-56.01	310.41	-0.07	-56.08
COCCCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786162	0	36	-1.0	-55.48	320.46	0.50	-54.98
CCOC(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786163	0	36	-1.0	-57.47	320.09	1.58	-55.89
CCOCCCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786164	0	39	-1.0	-55.47	342.32	1.46	-54.01
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004786165	0	39	-1.0	-52.02	341.09	1.44	-50.58
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004786166	0	34	-1.0	-63.89	308.27	1.51	-62.38
COC(=O)CCCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004786167	0	37	-1.0	-57.14	331.54	2.46	-54.68
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004786168	0	36	-1.0	-59.33	324.33	3.74	-55.59
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004786169	0	39	-1.0	-54.49	328.49	3.25	-51.24
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC1C	REAL250004786170	0	33	-1.0	-55.81	297.19	2.12	-53.69
CCC(CC)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786171	0	38	-1.0	-53.74	319.82	3.24	-50.50
CCCCCCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786172	0	41	-1.0	-53.50	351.29	3.77	-49.73
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004786173	0	36	-1.0	-61.36	325.80	-1.01	-62.37
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004786174	0	37	-1.0	-59.77	321.39	1.67	-58.10
CCOC1CC1C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786175	0	37	-1.0	-53.41	331.38	1.34	-52.07
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004786176	0	36	-1.0	-52.10	324.23	-0.82	-52.92
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004786177	0	33	-1.0	-58.48	307.26	1.79	-56.69
C=CCSCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786178	0	34	-1.0	-55.03	322.63	2.54	-52.49
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004786179	0	33	-1.0	-58.13	303.23	1.61	-56.52
COC(=O)CCCS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004786180	0	36	-1.0	-62.77	321.56	0.68	-62.09
COC(=O)CCCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004786181	0	36	-1.0	-55.40	328.09	2.61	-52.79
COC(=O)CCCS(=O)(=O)[N-]C(=O)CSC	REAL250004786182	0	30	-1.0	-54.94	288.35	1.09	-53.85
CCC(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786183	0	35	-1.0	-54.45	303.96	1.96	-52.49
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCSC	REAL250004786184	0	33	-1.0	-51.44	310.03	1.90	-49.54
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004786185	0	35	-1.0	-54.73	305.72	1.87	-52.86
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)C	REAL250004786186	0	32	-1.0	-53.81	285.84	1.32	-52.49
CCCCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786187	0	35	-1.0	-53.75	308.29	2.21	-51.54
CCCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786188	0	32	-1.0	-53.60	286.79	1.43	-52.17
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004786189	0	33	-1.0	-54.27	296.23	2.20	-52.07
CCCSCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786190	0	36	-1.0	-54.79	331.32	2.78	-52.01
COC(=O)CCCS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004786191	0	37	-1.0	-55.50	322.89	3.36	-52.14
COC(=O)CCCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004786192	0	37	-1.0	-57.43	320.72	3.24	-54.19
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004786193	0	33	-1.0	-57.09	298.23	0.63	-56.46
CCOC(CC)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786194	0	39	-1.0	-56.47	341.11	2.44	-54.03
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786195	0	39	-1.0	-54.95	337.96	3.46	-51.49
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004786196	0	33	-1.0	-57.09	298.23	0.63	-56.46
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004786197	0	39	-1.0	-53.29	333.18	3.44	-49.85
COC(=O)CCCS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004786198	0	36	-1.0	-56.94	320.14	1.62	-55.32
C=CCCOCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786199	0	37	-1.0	-56.22	334.18	2.25	-53.97
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004786200	0	34	-1.0	-50.76	305.83	-1.77	-52.53
CCCOCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786201	0	36	-1.0	-56.54	321.37	1.68	-54.86
COCCCCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786202	0	39	-1.0	-53.06	341.96	1.28	-51.78
CCC(OC)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786203	0	36	-1.0	-55.76	319.29	1.49	-54.27
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004786204	0	33	-1.0	-54.32	301.86	1.22	-53.10
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786205	0	38	-1.0	-55.69	319.95	2.35	-53.34
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004786206	0	36	-1.0	-55.55	318.10	1.20	-54.35
CCCC(C)CC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786207	0	41	-1.0	-53.11	343.25	3.41	-49.70
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004786208	0	37	-1.0	-52.92	318.47	0.82	-52.10
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004786209	0	29	-1.0	-59.91	288.63	-0.13	-60.04
CCC=C(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786210	0	36	-1.0	-57.21	316.30	2.85	-54.36
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004786211	0	32	-1.0	-58.27	299.75	-1.70	-59.97
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004786212	0	39	-1.0	-56.45	327.68	3.06	-53.39
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004786213	0	29	-1.0	-58.33	280.18	-2.52	-60.85
COCC(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786214	0	36	-1.0	-51.98	318.67	0.42	-51.56
C=CCOCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786215	0	34	-1.0	-56.88	312.77	1.45	-55.43
CCCCOCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786216	0	39	-1.0	-56.43	342.86	2.46	-53.97
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004786217	0	36	-1.0	-51.90	328.44	2.46	-49.44
C=CCCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786218	0	33	-1.0	-53.33	299.60	1.99	-51.34
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004786219	0	36	-1.0	-53.77	318.41	2.99	-50.78
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004786220	0	38	-1.0	-53.70	319.86	2.49	-51.21
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004786221	0	41	-1.0	-52.60	331.75	2.80	-49.80
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004786222	0	36	-1.0	-58.56	311.74	1.07	-57.49
CCCC(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786223	0	38	-1.0	-54.62	325.46	2.72	-51.90
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004786224	0	41	-1.0	-54.07	342.02	3.11	-50.96
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004786225	0	34	-1.0	-54.64	300.83	2.43	-52.21
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004786226	0	37	-1.0	-53.79	319.51	0.69	-53.10
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004786227	0	36	-1.0	-54.54	313.20	2.73	-51.81
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786228	0	41	-1.0	-51.91	332.71	2.94	-48.97
CCC=CC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786229	0	33	-1.0	-56.01	299.97	2.04	-53.97
CCC1(C(=O)[N-]S(=O)(=O)CCCC(=O)OC)CC1	REAL250004786230	0	36	-1.0	-56.90	318.35	2.64	-54.26
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004786231	0	39	-1.0	-53.92	335.02	3.51	-50.41
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004786232	0	32	-1.0	-56.27	293.04	0.52	-55.75
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004786233	0	36	-1.0	-54.00	315.79	2.78	-51.22
CCC1(C(=O)[N-]S(=O)(=O)CCCC(=O)OC)CCC1	REAL250004786234	0	39	-1.0	-57.14	329.03	2.96	-54.18
CCOCCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786235	0	36	-1.0	-51.71	320.82	0.70	-51.01
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004786236	0	36	-1.0	-56.22	310.65	2.46	-53.76
C=CCCCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786237	0	36	-1.0	-53.59	321.10	2.77	-50.82
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004786238	0	33	-1.0	-49.77	305.26	2.12	-47.65
CCCC1(C(=O)[N-]S(=O)(=O)CCCC(=O)OC)CC1	REAL250004786239	0	39	-1.0	-57.37	339.69	3.40	-53.97
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004786240	0	34	-1.0	-57.88	303.34	2.57	-55.31
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004786241	0	34	-1.0	-63.31	312.09	2.59	-60.72
COC(=O)CCCS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004786242	0	34	-1.0	-57.41	304.46	2.64	-54.77
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004786243	0	37	-1.0	-56.94	320.00	0.82	-56.12
CCC1(C(=O)[N-]S(=O)(=O)CCCC(=O)OC)COC1	REAL250004786244	0	37	-1.0	-55.45	320.50	0.57	-54.88
COCC(C)CC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786245	0	39	-1.0	-54.53	336.46	1.10	-53.43
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786246	0	39	-1.0	-55.23	329.48	3.24	-51.99
CC=C(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786247	0	33	-1.0	-57.30	295.72	2.04	-55.26
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004786248	0	37	-1.0	-56.45	323.12	3.37	-53.08
CCC(CC)CC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786249	0	41	-1.0	-54.01	335.88	3.17	-50.84
CCC(=CC(=O)[N-]S(=O)(=O)CCCC(=O)OC)CC	REAL250004786250	0	39	-1.0	-54.72	335.06	3.39	-51.33
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004786251	0	39	-1.0	-57.39	331.15	3.02	-54.37
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004786252	0	34	-1.0	-50.50	310.08	2.24	-48.26
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004786253	0	36	-1.0	-55.41	313.02	2.60	-52.81
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004786254	0	33	-1.0	-55.93	295.51	2.13	-53.80
COC(=O)CCCS(=O)(=O)[N-]C(=O)C=CSC	REAL250004786255	0	31	-1.0	-54.83	300.94	1.57	-53.26
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004786256	0	36	-1.0	-55.01	312.42	2.60	-52.41
COCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786257	0	39	-1.0	-52.61	337.32	1.07	-51.54
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004786258	0	33	-1.0	-56.12	306.05	1.78	-54.34
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004786259	0	36	-1.0	-55.68	325.85	2.45	-53.23
CCC(SC)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786260	0	36	-1.0	-52.68	327.73	2.39	-50.29
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004786261	0	37	-1.0	-58.65	319.55	1.93	-56.72
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004786262	0	37	-1.0	-57.81	321.56	3.24	-54.57
CCC(C)OCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786263	0	39	-1.0	-57.31	340.91	2.42	-54.89
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004786264	0	36	-1.0	-55.02	312.41	2.60	-52.42
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004786265	0	34	-1.0	-57.19	302.26	-0.23	-57.42
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004786266	0	39	-1.0	-55.53	324.43	3.01	-52.52
COC(=O)CCCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004786267	0	39	-1.0	-57.55	334.17	2.01	-55.54
C#CCCCCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786268	0	37	-1.0	-53.50	335.57	3.51	-49.99
COCC1(C(=O)[N-]S(=O)(=O)CCCC(=O)OC)CC1	REAL250004786269	0	37	-1.0	-58.67	326.37	1.88	-56.79
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004786270	0	32	-1.0	-55.05	298.01	-1.76	-56.81
C#CCOCCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786271	0	35	-1.0	-52.41	326.60	1.24	-51.17
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004786272	0	39	-1.0	-55.34	329.99	3.17	-52.17
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004786273	0	31	-1.0	-51.14	292.83	1.08	-50.06
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786274	0	41	-1.0	-56.37	335.88	2.82	-53.55
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004786275	0	35	-1.0	-56.82	309.99	0.85	-55.97
CC#CCCCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786276	0	37	-1.0	-56.20	335.90	3.68	-52.52
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004786277	0	37	-1.0	-52.55	318.87	0.44	-52.11
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004786278	0	37	-1.0	-55.15	318.95	3.10	-52.05
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004786279	0	37	-1.0	-54.52	319.90	0.89	-53.63
COC(=O)CCCS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004786280	0	33	-1.0	-51.35	303.97	-1.66	-53.01
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004786281	0	39	-1.0	-54.90	340.00	1.27	-53.63
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786282	0	41	-1.0	-54.22	338.04	3.12	-51.10
C#CCCCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786283	0	34	-1.0	-55.26	314.07	2.73	-52.53
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004786284	0	36	-1.0	-53.74	316.22	2.66	-51.08
CCC(C)CC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786285	0	38	-1.0	-53.28	321.75	2.66	-50.62
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004786286	0	33	-1.0	-55.83	297.19	2.12	-53.71
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004786287	0	33	-1.0	-59.48	307.57	1.79	-57.69
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004786288	0	33	-1.0	-61.65	304.38	0.09	-61.56
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004786289	0	37	-1.0	-51.87	320.66	0.77	-51.10
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004786290	0	35	-1.0	-51.84	307.77	2.02	-49.82
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004786291	0	33	-1.0	-55.28	306.04	1.61	-53.67
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004786292	0	39	-1.0	-55.90	334.60	2.61	-53.29
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004786293	0	36	-1.0	-53.78	315.27	2.57	-51.21
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004786294	0	33	-1.0	-55.83	297.19	2.12	-53.71
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004786295	0	37	-1.0	-63.23	331.49	2.12	-61.11
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004786296	0	31	-1.0	-55.03	293.76	0.96	-54.07
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004786297	0	36	-1.0	-57.28	315.34	2.64	-54.64
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004786298	0	33	-1.0	-53.17	298.45	1.99	-51.18
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004786299	0	33	-1.0	-54.42	308.43	2.34	-52.08
CCCCC(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786300	0	41	-1.0	-54.44	346.96	3.50	-50.94
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004786301	0	32	-1.0	-50.85	296.87	-0.18	-51.03
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004786302	0	39	-1.0	-56.63	327.84	1.76	-54.87
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004786303	0	29	-1.0	-56.01	289.37	0.01	-56.00
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004786304	0	36	-1.0	-45.42	317.77	2.07	-43.35
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786305	0	39	-1.0	-53.60	328.32	0.90	-52.70
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004786306	0	32	-1.0	-52.89	299.45	1.70	-51.19
CC=C(CC)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786307	0	36	-1.0	-57.56	316.70	2.73	-54.83
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004786308	0	35	-1.0	-56.55	312.42	0.09	-56.46
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004786309	0	37	-1.0	-57.98	325.54	2.21	-55.77
COC(=O)CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004786310	0	37	-1.0	-54.07	320.00	0.77	-53.30
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004786311	0	34	-1.0	-53.91	320.29	2.51	-51.40
CCC(C)CCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786312	0	41	-1.0	-53.76	344.08	3.38	-50.38
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004786313	0	39	-1.0	-55.17	327.10	2.93	-52.24
COC(=O)CCCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004786314	0	30	-1.0	-54.43	289.61	0.27	-54.16
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004786315	0	32	-1.0	-56.39	301.67	-0.90	-57.29
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786316	0	36	-1.0	-55.91	318.59	2.88	-53.03
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004786317	0	30	-1.0	-53.12	288.80	1.60	-51.52
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004786318	0	41	-1.0	-53.76	347.35	3.49	-50.27
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004786319	0	29	-1.0	-58.16	287.91	0.41	-57.75
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786320	0	35	-1.0	-59.40	325.87	2.13	-57.27
CCC(C)=CC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786321	0	36	-1.0	-55.20	316.45	2.69	-52.51
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786322	0	36	-1.0	-54.51	314.48	2.26	-52.25
COC(=O)CCCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004786323	0	34	-1.0	-55.17	320.40	2.79	-52.38
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004786324	0	37	-1.0	-56.18	329.49	3.69	-52.49
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786325	0	39	-1.0	-55.22	334.88	2.96	-52.26
CCC1CC1C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786326	0	36	-1.0	-55.03	313.12	2.83	-52.20
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004786327	0	33	-1.0	-57.64	307.64	1.94	-55.70
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004786328	0	34	-1.0	-62.34	313.28	2.24	-60.10
CCCC(OC)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786329	0	39	-1.0	-55.85	341.06	2.23	-53.62
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004786330	0	33	-1.0	-64.58	306.78	0.72	-63.86
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786331	0	39	-1.0	-55.72	340.10	3.66	-52.06
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004786332	0	29	-1.0	-55.57	289.07	0.12	-55.45
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004786333	0	39	-1.0	-53.82	339.90	3.77	-50.05
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004786334	0	36	-1.0	-54.42	317.61	2.87	-51.55
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004786335	0	32	-1.0	-58.25	302.28	-0.75	-59.00
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004786336	0	33	-1.0	-58.44	302.04	2.58	-55.86
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786337	0	37	-1.0	-53.83	329.19	2.95	-50.88
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004786338	0	34	-1.0	-53.71	305.43	-0.03	-53.74
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004786339	0	36	-1.0	-53.80	324.78	2.78	-51.02
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004786340	0	39	-1.0	-56.13	329.26	3.11	-53.02
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004786341	0	39	-1.0	-54.81	332.15	3.29	-51.52
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004786342	0	32	-1.0	-50.00	304.77	1.80	-48.20
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004786343	0	34	-1.0	-56.25	308.26	2.92	-53.33
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004786344	0	33	-1.0	-55.08	306.41	2.30	-52.78
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004786345	0	34	-1.0	-54.88	310.77	2.72	-52.16
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004786346	0	33	-1.0	-60.14	300.20	2.22	-57.92
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786347	0	39	-1.0	-53.84	330.83	2.79	-51.05
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004786348	0	30	-1.0	-52.75	282.47	1.50	-51.25
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004786349	0	34	-1.0	-53.70	305.90	0.68	-53.02
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004786350	0	35	-1.0	-53.32	312.06	1.62	-51.70
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004786351	0	36	-1.0	-57.71	315.88	2.85	-54.86
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004786352	0	36	-1.0	-54.07	329.14	2.72	-51.35
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004786353	0	33	-1.0	-57.90	299.70	2.53	-55.37
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004786354	0	35	-1.0	-57.34	312.07	0.66	-56.68
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786355	0	41	-1.0	-55.81	341.44	3.12	-52.69
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004786356	0	37	-1.0	-54.84	317.78	3.21	-51.63
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004786357	0	39	-1.0	-56.49	328.73	2.88	-53.61
CCCC=CC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786358	0	36	-1.0	-55.73	321.46	2.81	-52.92
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004786359	0	33	-1.0	-59.03	304.52	1.62	-57.41
COCC(OC)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786360	0	37	-1.0	-55.29	328.74	0.07	-55.22
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004786361	0	37	-1.0	-54.34	325.39	0.93	-53.41
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004786362	0	32	-1.0	-49.12	291.63	1.44	-47.68
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004786363	0	32	-1.0	-54.06	297.72	-2.73	-56.79
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004786364	0	35	-1.0	-54.97	311.34	0.80	-54.17
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004786365	0	37	-1.0	-55.31	319.56	3.28	-52.03
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004786366	0	37	-1.0	-55.81	323.95	3.30	-52.51
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004786367	0	32	-1.0	-53.04	299.41	0.98	-52.06
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004786368	0	33	-1.0	-60.19	303.79	1.90	-58.29
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786369	0	39	-1.0	-58.91	333.60	2.00	-56.91
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004786370	0	31	-1.0	-58.63	293.80	0.06	-58.57
COCC=CC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786371	0	34	-1.0	-57.14	312.23	0.31	-56.83
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004786372	0	32	-1.0	-59.46	298.64	0.86	-58.60
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004786373	0	31	-1.0	-57.89	296.60	-1.36	-59.25
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004786374	0	33	-1.0	-58.17	307.24	1.66	-56.51
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004786375	0	33	-1.0	-56.42	302.05	0.98	-55.44
CCCC(CC)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786376	0	41	-1.0	-53.89	341.31	3.99	-49.90
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786377	0	39	-1.0	-51.31	327.15	2.85	-48.46
COC(=O)CCCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004786378	0	34	-1.0	-57.69	310.23	1.66	-56.03
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004786379	0	37	-1.0	-58.91	322.10	1.74	-57.17
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004786380	0	37	-1.0	-55.81	319.98	3.60	-52.21
C#CCSCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786381	0	32	-1.0	-56.30	315.60	2.51	-53.79
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004786382	0	31	-1.0	-64.77	294.39	0.36	-64.41
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004786383	0	32	-1.0	-53.35	300.28	1.05	-52.30
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004786384	0	37	-1.0	-57.98	321.27	3.24	-54.74
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004786385	0	37	-1.0	-55.78	320.69	2.97	-52.81
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786386	0	39	-1.0	-52.48	335.17	3.18	-49.30
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004786387	0	30	-1.0	-51.53	291.78	1.07	-50.46
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004786388	0	37	-1.0	-55.04	320.45	2.95	-52.09
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786389	0	36	-1.0	-54.26	324.90	-1.03	-55.29
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004786390	0	39	-1.0	-54.01	334.75	3.35	-50.66
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004786391	0	33	-1.0	-59.12	296.46	2.03	-57.09
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004786392	0	37	-1.0	-58.14	325.95	2.15	-55.99
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004786393	0	33	-1.0	-56.35	303.77	2.25	-54.10
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004786394	0	35	-1.0	-49.69	310.72	1.95	-47.74
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004786395	0	35	-1.0	-58.08	311.36	1.81	-56.27
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004786396	0	36	-1.0	-56.88	319.73	2.81	-54.07
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786397	0	39	-1.0	-53.74	342.71	3.43	-50.31
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004786398	0	31	-1.0	-50.02	296.80	1.87	-48.15
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004786399	0	34	-1.0	-56.06	315.89	1.83	-54.23
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004786400	0	31	-1.0	-63.11	292.79	1.71	-61.40
C=C(C)CCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786401	0	36	-1.0	-53.36	321.21	2.65	-50.71
CCC(C(=O)[N-]S(=O)(=O)CCCC(=O)OC)C(C)C	REAL250004786402	0	41	-1.0	-52.86	335.70	3.79	-49.07
COC(=O)CCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004786403	0	39	-1.0	-55.31	333.28	3.17	-52.14
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004786404	0	34	-1.0	-57.82	310.19	3.00	-54.82
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004786405	0	33	-1.0	-51.40	298.10	2.03	-49.37
CCC(F)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786406	0	32	-1.0	-52.92	293.26	1.47	-51.45
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004786407	0	39	-1.0	-55.71	327.22	2.81	-52.90
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004786408	0	35	-1.0	-55.47	309.95	1.29	-54.18
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004786409	0	33	-1.0	-53.96	302.97	-2.51	-56.47
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004786410	0	30	-1.0	-50.36	282.60	1.54	-48.82
COC(=O)CCCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004786411	0	31	-1.0	-55.83	295.62	-0.17	-56.00
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004786412	0	39	-1.0	-53.74	338.25	3.39	-50.35
COC(=O)CCCS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004786413	0	34	-1.0	-56.30	310.86	2.85	-53.45
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004786414	0	36	-1.0	-53.16	325.17	3.03	-50.13
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004786415	0	32	-1.0	-54.06	297.68	-2.73	-56.79
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004786416	0	32	-1.0	-54.04	297.71	-2.73	-56.77
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004786417	0	37	-1.0	-57.59	326.65	3.57	-54.02
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004786418	0	37	-1.0	-51.80	331.18	1.48	-50.32
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004786419	0	36	-1.0	-61.54	315.49	2.53	-59.01
CCSC(C)C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786420	0	36	-1.0	-56.36	328.27	2.55	-53.81
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004786421	0	33	-1.0	-55.83	297.19	2.12	-53.71
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004786422	0	38	-1.0	-52.88	330.20	2.72	-50.16
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786423	0	33	-1.0	-51.73	316.62	2.52	-49.21
CCC(CC(=O)[N-]S(=O)(=O)CCCC(=O)OC)OC	REAL250004786424	0	39	-1.0	-56.10	333.46	2.07	-54.03
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004786425	0	39	-1.0	-56.11	337.65	3.44	-52.67
COC(=O)CCCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004786426	0	35	-1.0	-57.26	309.42	0.61	-56.65
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004786427	0	37	-1.0	-54.72	319.30	3.10	-51.62
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004786428	0	35	-1.0	-54.58	315.94	1.81	-52.77
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004786429	0	36	-1.0	-47.31	322.76	2.06	-45.25
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004786430	0	36	-1.0	-51.71	319.52	2.63	-49.08
CCSCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786431	0	33	-1.0	-55.22	309.82	1.98	-53.24
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004786432	0	37	-1.0	-59.31	322.68	1.92	-57.39
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004786433	0	37	-1.0	-55.47	318.89	3.34	-52.13
CCC=CC=CC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786434	0	37	-1.0	-56.25	335.14	3.47	-52.78
COC(=O)CCCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004786435	0	37	-1.0	-54.60	321.33	3.17	-51.43
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004786436	0	38	-1.0	-54.71	336.38	3.13	-51.58
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004786437	0	33	-1.0	-55.82	304.16	0.19	-55.63
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004786438	0	34	-1.0	-59.05	310.87	2.75	-56.30
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004786439	0	35	-1.0	-56.25	309.98	0.85	-55.40
C=CC1(C(=O)[N-]S(=O)(=O)CCCC(=O)OC)CCC1	REAL250004786440	0	37	-1.0	-56.80	320.36	3.24	-53.56
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004786441	0	37	-1.0	-57.30	323.92	3.26	-54.04
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004786442	0	31	-1.0	-56.08	293.90	0.98	-55.10
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004786443	0	33	-1.0	-57.08	298.23	0.63	-56.45
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004786444	0	37	-1.0	-56.39	314.58	3.05	-53.34
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004786445	0	30	-1.0	-53.11	288.81	1.60	-51.51
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004786446	0	30	-1.0	-53.11	288.80	1.60	-51.51
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004786447	0	37	-1.0	-57.95	325.24	3.31	-54.64
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004786448	0	33	-1.0	-61.40	303.66	1.88	-59.52
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004786449	0	36	-1.0	-53.49	317.72	2.72	-50.77
COC(=O)CCCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004786450	0	35	-1.0	-53.52	309.57	0.45	-53.07
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004786451	0	36	-1.0	-54.85	308.03	2.79	-52.06
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004786452	0	37	-1.0	-57.23	317.81	0.58	-56.65
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004786453	0	33	-1.0	-53.38	302.82	2.36	-51.02
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004786454	0	38	-1.0	-53.37	330.82	2.75	-50.62
COC(=O)CCCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004786455	0	32	-1.0	-59.66	300.26	2.52	-57.14
C#CCOCC(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786456	0	32	-1.0	-58.77	305.65	1.41	-57.36
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC(=O)OC	REAL250004786457	0	32	-1.0	-56.94	298.67	2.57	-54.37
COC(=O)CCCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004786458	0	31	-1.0	-53.70	290.25	-2.62	-56.32
COC(=O)CCCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004786459	0	37	-1.0	-56.22	327.30	3.38	-52.84
COC(=O)CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004786460	0	32	-1.0	-55.53	302.05	-1.59	-57.12
CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=C(N)C=C1Cl	REAL250004786461	0	25	-1.0	-46.97	258.27	-0.62	-47.59
CC(=O)N(C1=CC=CC(O)=C1)S(=O)(=O)C1=CC=CC=C1	REAL250004786462	0	33	0.0	-14.27	289.35	3.93	-10.34
COC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004786463	0	29	-1.0	-53.11	278.02	1.53	-51.58
COC1=CC=C(Cl)C(S(=O)(=O)[N-]C(C)=O)=C1	REAL250004786464	0	25	-1.0	-50.89	247.22	-0.07	-50.96
COC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004786465	0	31	-1.0	-51.61	288.05	1.40	-50.21
CCCC(=O)[N-]S(=O)(=O)C1=CC(OC)=CC=C1Cl	REAL250004786466	0	31	-1.0	-51.29	289.00	1.51	-49.78
CCC(=O)[N-]S(=O)(=O)C1=CC(OC)=CC=C1Cl	REAL250004786467	0	28	-1.0	-51.14	267.50	0.74	-50.40
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC=C(Cl)O1	REAL250004786468	0	21	-1.0	-41.90	242.71	0.46	-41.44
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C=N1	REAL250004786469	0	28	-1.0	-49.24	279.24	0.88	-48.36
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCOCC1	REAL250004786470	0	28	-1.0	-44.15	258.83	-0.32	-44.47
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004786471	0	28	-1.0	-46.81	280.10	2.05	-44.76
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786472	0	25	-1.0	-46.33	264.08	2.34	-43.99
O=C(CC1=CC=CC(F)=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786473	0	27	-1.0	-42.95	272.03	2.60	-40.35
O=C(CC1CCCCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786474	0	33	-1.0	-43.39	285.46	2.78	-40.61
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C1	REAL250004786475	0	30	-1.0	-44.31	287.02	3.21	-41.10
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C1F	REAL250004786476	0	27	-1.0	-44.20	269.93	2.66	-41.54
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=N1	REAL250004786477	0	27	-1.0	-42.52	270.34	-1.33	-43.85
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC2CCC1C2	REAL250004786478	0	31	-1.0	-45.28	271.63	2.38	-42.90
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC=C(F)C=C1	REAL250004786479	0	24	-1.0	-42.54	249.64	2.02	-40.52
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC=CN=C1	REAL250004786480	0	23	-1.0	-44.72	238.21	0.18	-44.54
O=C(CC1=CC=CS1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786481	0	24	-1.0	-42.73	255.84	1.65	-41.08
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC=CO1	REAL250004786482	0	21	-1.0	-46.73	225.66	-0.15	-46.88
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)SC=C1	REAL250004786483	0	24	-1.0	-45.46	251.33	1.51	-43.95
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)S1	REAL250004786484	0	24	-1.0	-46.69	256.22	1.67	-45.02
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786485	0	25	-1.0	-46.41	258.19	1.23	-45.18
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C1	REAL250004786486	0	28	-1.0	-46.20	272.65	1.26	-44.94
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC=CC=C1F	REAL250004786487	0	24	-1.0	-51.87	247.79	2.01	-49.86
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC=CC=C1	REAL250004786488	0	24	-1.0	-47.63	243.24	1.95	-45.68
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786489	0	30	-1.0	-43.09	287.01	3.34	-39.75
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCCC1	REAL250004786490	0	30	-1.0	-44.05	267.78	2.10	-41.95
CCCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786491	0	29	-1.0	-42.52	270.10	1.88	-40.64
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CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=CO1	REAL250004786493	0	24	-1.0	-46.10	243.98	0.61	-45.49
O=C(CC1C=CCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786494	0	28	-1.0	-44.47	260.97	2.06	-42.41
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=COC=C1	REAL250004786495	0	21	-1.0	-47.85	225.98	-0.15	-48.00
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786496	0	28	-1.0	-49.98	272.72	1.25	-48.73
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C1	REAL250004786497	0	25	-1.0	-42.39	264.04	2.35	-40.04
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCC1	REAL250004786498	0	27	-1.0	-44.14	248.66	1.42	-42.72
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786499	0	27	-1.0	-46.48	259.29	2.57	-43.91
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786500	0	30	-1.0	-46.88	280.67	3.23	-43.65
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CC(C)=C1	REAL250004786501	0	30	-1.0	-48.69	286.04	3.27	-45.42
O=C(CCC1CCCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786502	0	33	-1.0	-42.71	292.21	2.96	-39.75
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC=CC(F)=C1	REAL250004786503	0	24	-1.0	-46.24	249.65	2.02	-44.22
O=C(CC1=CC=C(F)C=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786504	0	27	-1.0	-41.27	272.02	2.60	-38.67
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC=CS1	REAL250004786505	0	21	-1.0	-45.86	234.42	0.88	-44.98
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786506	0	29	-1.0	-41.21	258.80	1.34	-39.87
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=NN1C	REAL250004786507	0	27	-1.0	-46.76	263.19	0.09	-46.67
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786508	0	30	-1.0	-41.82	289.25	0.35	-41.47
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004786509	0	26	-1.0	-50.34	260.68	0.66	-49.68
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C1	REAL250004786510	0	30	-1.0	-47.31	286.12	3.39	-43.92
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)=C1	REAL250004786511	0	30	-1.0	-46.62	280.67	3.25	-43.37
O=C(CC1=CC=CC=C1F)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786512	0	27	-1.0	-46.83	271.04	2.57	-44.26
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786513	0	27	-1.0	-48.22	264.65	2.61	-45.61
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C1C	REAL250004786514	0	30	-1.0	-48.91	281.61	3.15	-45.76
CC(C)CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786515	0	29	-1.0	-42.66	266.17	1.61	-41.05
CN1C=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=N1	REAL250004786516	0	24	-1.0	-46.55	247.64	-0.36	-46.91
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC=CCC1	REAL250004786517	0	28	-1.0	-43.54	259.62	1.98	-41.56
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C(C)O1	REAL250004786518	0	27	-1.0	-46.31	265.88	1.44	-44.87
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786519	0	30	-1.0	-44.26	282.37	3.02	-41.24
O=C(CN1C=CC=CC1=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786520	0	27	-1.0	-53.30	269.79	1.16	-52.14
N#CCSCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786521	0	22	-1.0	-46.89	249.48	0.61	-46.28
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786522	0	25	-1.0	-48.83	247.32	1.80	-47.03
COC(=O)NCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786523	0	25	-1.0	-39.63	255.10	-3.36	-42.99
CSC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786524	0	24	-1.0	-45.07	247.22	0.56	-44.51
CCSCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786525	0	27	-1.0	-40.79	271.80	1.67	-39.12
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004786526	0	27	-1.0	-46.97	269.06	1.46	-45.51
CN1C=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=CC1=O	REAL250004786527	0	27	-1.0	-42.20	268.05	0.72	-41.48
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=NN1C	REAL250004786528	0	30	-1.0	-47.41	285.52	0.82	-46.59
CCC1=NNC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786529	0	27	-1.0	-41.96	267.75	-0.42	-42.38
O=C(CCC1CCCO1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786530	0	31	-1.0	-44.56	283.52	0.64	-43.92
O=C([N-]S(=O)(=O)CC(F)(F)F)C1COCCO1	REAL250004786531	0	26	-1.0	-45.03	250.72	-1.18	-46.21
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786532	0	26	-1.0	-40.83	259.72	1.23	-39.60
COCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786533	0	27	-1.0	-44.37	260.77	-0.61	-44.98
CCOC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786534	0	27	-1.0	-46.24	260.40	0.47	-45.77
CCOCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786535	0	30	-1.0	-44.61	282.63	0.35	-44.26
CC(C)OCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786536	0	30	-1.0	-41.23	281.40	0.33	-40.90
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786537	0	28	-1.0	-49.07	275.85	-0.46	-49.53
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786538	0	25	-1.0	-52.44	248.58	0.40	-52.04
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786539	0	28	-1.0	-43.87	278.19	0.69	-43.18
O=C(COCC1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786540	0	28	-1.0	-45.95	271.85	1.35	-44.60
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C1	REAL250004786541	0	27	-1.0	-47.64	264.64	2.62	-45.02
O=C(CC1CCCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786542	0	30	-1.0	-43.42	268.80	2.14	-41.28
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1C	REAL250004786543	0	30	-1.0	-47.15	276.11	3.11	-44.04
O=C(CC1=CSC=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786544	0	24	-1.0	-42.37	255.60	1.48	-40.89
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786545	0	35	-1.0	-43.63	304.70	3.08	-40.55
CCC(CC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786546	0	29	-1.0	-43.07	260.41	2.08	-40.99
CCCCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786547	0	32	-1.0	-42.53	291.60	2.66	-39.87
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786548	0	27	-1.0	-50.45	266.39	-2.13	-52.58
O=C(CC1CCCO1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786549	0	28	-1.0	-48.49	261.70	0.56	-47.93
COCCSCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786550	0	28	-1.0	-43.07	283.81	-0.05	-43.12
CCOC1CC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786551	0	28	-1.0	-42.40	271.69	0.23	-42.17
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786552	0	25	-1.0	-39.71	249.63	0.55	-39.16
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786553	0	28	-1.0	-39.47	268.43	1.23	-38.24
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786554	0	27	-1.0	-41.68	264.82	-1.92	-43.60
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004786555	0	24	-1.0	-47.34	247.57	0.68	-46.66
C=CCSCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786556	0	25	-1.0	-44.11	262.94	1.43	-42.68
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)OC=C1	REAL250004786557	0	24	-1.0	-47.00	243.54	0.50	-46.50
CC1=C(C)C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C(C)O1	REAL250004786558	0	30	-1.0	-48.87	290.97	2.10	-46.77
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)N1C	REAL250004786559	0	28	-1.0	-49.02	267.47	2.30	-46.72
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786560	0	27	-1.0	-43.33	265.67	2.64	-40.69
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC(C2CC2)=NN1	REAL250004786561	0	28	-1.0	-42.25	276.23	0.34	-41.91
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C(C)N1C	REAL250004786562	0	31	-1.0	-52.61	287.62	2.41	-50.20
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786563	0	27	-1.0	-42.80	267.76	1.45	-41.35
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786564	0	26	-1.0	-42.43	264.40	0.71	-41.72
O=C(COC1CCCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786565	0	31	-1.0	-46.17	285.12	1.82	-44.35
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786566	0	30	-1.0	-41.43	285.13	-1.11	-42.54
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786567	0	27	-1.0	-42.39	268.01	0.52	-41.87
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786568	0	27	-1.0	-51.81	261.87	-0.43	-52.24
CC(C)SCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786569	0	27	-1.0	-44.30	268.41	1.50	-42.80
CCCCSCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786570	0	30	-1.0	-43.85	293.13	2.45	-41.40
CSCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786571	0	21	-1.0	-43.97	228.67	-0.02	-43.99
CSCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786572	0	24	-1.0	-40.80	250.34	0.79	-40.01
CC(C)(C)SCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786573	0	30	-1.0	-44.80	285.00	1.98	-42.82
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786574	0	28	-1.0	-52.96	270.57	2.35	-50.61
CCCCCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786575	0	35	-1.0	-42.53	313.10	3.44	-39.09
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786576	0	30	-1.0	-42.22	286.59	0.12	-42.10
CCCSCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786577	0	27	-1.0	-43.94	271.63	1.67	-42.27
CC(=CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004786578	0	28	-1.0	-44.30	263.20	2.25	-42.05
COC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CC=N1	REAL250004786579	0	27	-1.0	-45.31	270.60	-1.34	-46.65
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CN1	REAL250004786580	0	26	-1.0	-57.38	266.77	-3.55	-60.93
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786581	0	32	-1.0	-44.88	286.61	3.41	-41.47
O=C(C=C1CCCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786582	0	28	-1.0	-46.06	261.03	2.13	-43.93
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786583	0	27	-1.0	-44.04	264.11	0.69	-43.35
CN1C=C(CCC(=O)[N-]S(=O)(=O)CC(F)(F)F)C=N1	REAL250004786584	0	30	-1.0	-45.07	289.83	1.12	-43.95
CCOC(CC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786585	0	30	-1.0	-45.22	281.43	1.33	-43.89
CC(C)COC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786586	0	33	-1.0	-46.62	302.00	1.95	-44.67
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786587	0	30	-1.0	-43.95	278.27	2.35	-41.60
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786588	0	23	-1.0	-58.33	247.13	-3.35	-61.68
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786589	0	31	-1.0	-46.69	291.84	2.08	-44.61
CC(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004786590	0	30	-1.0	-42.41	273.49	2.33	-40.08
CC(C)OCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786591	0	27	-1.0	-45.80	260.45	0.51	-45.29
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786592	0	34	-1.0	-42.29	305.04	3.80	-38.49
C=CCCOCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786593	0	28	-1.0	-45.35	274.49	1.13	-44.22
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(=O)N1	REAL250004786594	0	27	-1.0	-59.28	267.43	-0.21	-59.49
COCCOCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786595	0	31	-1.0	-43.03	294.76	-1.15	-44.18
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CNC(=O)C1	REAL250004786596	0	25	-1.0	-40.67	246.14	-2.88	-43.55
CCCOCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786597	0	27	-1.0	-45.35	261.68	0.57	-44.78
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786598	0	33	-1.0	-46.14	303.40	2.04	-44.10
CC(C)CCOCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786599	0	33	-1.0	-45.33	300.74	1.86	-43.47
COCCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786600	0	30	-1.0	-42.34	282.27	0.17	-42.17
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786601	0	31	-1.0	-46.11	294.71	1.83	-44.28
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)S1	REAL250004786602	0	23	-1.0	-45.47	251.33	-0.28	-45.75
CCC(OC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786603	0	27	-1.0	-44.68	259.61	0.38	-44.30
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786604	0	24	-1.0	-43.32	242.17	0.11	-43.21
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(C(F)(F)F)CC1	REAL250004786605	0	24	-1.0	-40.89	251.22	1.63	-39.26
CN1C=C(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C=N1	REAL250004786606	0	27	-1.0	-46.23	268.43	0.32	-45.91
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786607	0	30	-1.0	-44.61	285.92	1.53	-43.08
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786608	0	30	-1.0	-44.49	287.02	3.20	-41.29
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786609	0	29	-1.0	-44.59	260.26	1.24	-43.35
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCCCC1	REAL250004786610	0	33	-1.0	-43.85	278.57	2.51	-41.34
COC(C)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786611	0	27	-1.0	-44.64	258.41	0.10	-44.54
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCOCC1	REAL250004786612	0	31	-1.0	-43.29	272.63	0.06	-43.23
CCCC(C)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786613	0	32	-1.0	-42.23	283.56	2.30	-39.93
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786614	0	35	-1.0	-42.40	300.71	2.81	-39.59
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786615	0	27	-1.0	-51.71	269.19	2.67	-49.04
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCOC1	REAL250004786616	0	28	-1.0	-42.08	258.79	-0.29	-42.37
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CSC=N1	REAL250004786617	0	20	-1.0	-48.84	228.94	-1.24	-50.08
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786618	0	34	-1.0	-44.51	290.46	3.09	-41.42
CCC=C(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786619	0	27	-1.0	-45.79	256.61	1.74	-44.05
O=C(CCCN1C=CC=N1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786620	0	30	-1.0	-50.05	289.51	1.31	-48.74
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)N=CO1	REAL250004786621	0	23	-1.0	-47.52	238.48	-2.85	-50.37
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCC1	REAL250004786622	0	30	-1.0	-45.12	268.00	1.95	-43.17
CN1C=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1=O	REAL250004786623	0	27	-1.0	-61.93	266.20	1.08	-60.85
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=COC=N1	REAL250004786624	0	20	-1.0	-47.56	220.49	-3.63	-51.19
COC(=O)NCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786625	0	28	-1.0	-46.48	277.23	-2.73	-49.21
O=C(CC1=CCCCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786626	0	31	-1.0	-43.77	281.50	2.76	-41.01
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786627	0	35	-1.0	-42.93	303.83	2.78	-40.15
CCC(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)C	REAL250004786628	0	35	-1.0	-42.94	293.81	2.50	-40.44
COCC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786629	0	27	-1.0	-41.11	258.98	-0.69	-41.80
C=CCOCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786630	0	25	-1.0	-45.69	253.08	0.34	-45.35
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CC=C1F	REAL250004786631	0	27	-1.0	-42.83	269.92	2.65	-40.18
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786632	0	27	-1.0	-47.91	265.77	0.22	-47.69
CCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=N1	REAL250004786633	0	27	-1.0	-46.32	269.17	0.52	-45.80
COC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=N1	REAL250004786634	0	26	-1.0	-40.70	265.24	-3.37	-44.07
CCCCOCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786635	0	30	-1.0	-45.36	283.18	1.35	-44.01
O=C(CC1CCOCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786636	0	31	-1.0	-42.26	276.51	0.39	-41.87
CSCC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786637	0	27	-1.0	-40.96	268.75	1.35	-39.61
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC2=CC=CC=C21	REAL250004786638	0	28	-1.0	-45.38	270.67	3.09	-42.29
CC1CCCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004786639	0	33	-1.0	-44.35	288.62	2.69	-41.66
O=C(CCC1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786640	0	27	-1.0	-42.60	258.72	1.88	-40.72
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786641	0	29	-1.0	-42.82	260.17	1.38	-41.44
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCSCC1	REAL250004786642	0	28	-1.0	-41.62	267.17	1.83	-39.79
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004786643	0	30	-1.0	-52.78	287.09	0.97	-51.81
CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)(C)C	REAL250004786644	0	32	-1.0	-41.84	272.07	1.69	-40.15
COC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786645	0	27	-1.0	-47.43	252.05	-0.04	-47.47
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC2CCC1O2	REAL250004786646	0	29	-1.0	-41.28	259.02	-0.16	-41.44
CCCC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786647	0	29	-1.0	-43.44	265.78	1.60	-41.84
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)N=NN1C	REAL250004786648	0	26	-1.0	-48.28	258.26	-1.40	-49.68
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786649	0	32	-1.0	-42.98	282.33	2.00	-40.98
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC=CC1	REAL250004786650	0	25	-1.0	-43.58	241.14	1.32	-42.26
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)N=CO1	REAL250004786651	0	26	-1.0	-47.99	259.96	-2.07	-50.06
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786652	0	34	-1.0	-44.56	302.72	3.45	-41.11
CSCCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786653	0	30	-1.0	-42.05	293.34	2.33	-39.72
O=C(CC1CCOC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786654	0	28	-1.0	-42.94	259.82	-0.42	-43.36
CC1CCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004786655	0	33	-1.0	-44.45	282.09	2.51	-41.94
CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1=CC=CO1	REAL250004786656	0	27	-1.0	-46.61	266.46	1.74	-44.87
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786657	0	27	-1.0	-44.03	271.05	2.68	-41.35
O=C(CC1CCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786658	0	27	-1.0	-43.44	253.51	1.61	-41.83
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786659	0	32	-1.0	-41.28	273.02	1.83	-39.45
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004786660	0	30	-1.0	-47.86	288.38	2.55	-45.31
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786661	0	26	-1.0	-44.10	254.44	0.80	-43.30
CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CCCC1	REAL250004786662	0	33	-1.0	-44.34	287.50	2.70	-41.64
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(F)=C1	REAL250004786663	0	27	-1.0	-51.46	269.19	2.68	-48.78
CCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004786664	0	27	-1.0	-45.65	258.66	1.53	-44.12
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786665	0	24	-1.0	-45.68	251.29	1.46	-44.22
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)S1	REAL250004786666	0	22	-1.0	-40.51	256.04	1.46	-39.05
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004786667	0	27	-1.0	-47.62	265.46	1.32	-46.30
O=C(CCC1CCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786668	0	30	-1.0	-42.95	275.33	2.40	-40.55
C=CCOCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786669	0	31	-1.0	-44.76	295.53	0.93	-43.83
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=COCC1	REAL250004786670	0	23	-1.0	-45.09	233.36	-0.59	-45.68
O=C(CCC(F)(F)F)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786671	0	23	-1.0	-37.99	245.23	0.71	-37.28
CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004786672	0	27	-1.0	-43.11	256.10	1.67	-41.44
CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1=CN(C)N=C1	REAL250004786673	0	30	-1.0	-48.29	287.37	0.87	-47.42
O=C(CCC1=COC=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786674	0	27	-1.0	-43.64	267.75	1.29	-42.35
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786675	0	35	-1.0	-43.24	293.80	2.59	-40.65
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786676	0	26	-1.0	-49.11	255.11	0.67	-48.44
CCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004786677	0	30	-1.0	-45.92	269.35	1.85	-44.07
CC1(C)C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1(C)C	REAL250004786678	0	33	-1.0	-44.56	287.82	3.14	-41.42
CCOCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786679	0	27	-1.0	-40.83	261.13	-0.41	-41.24
O=C(CCC1CCOC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786680	0	31	-1.0	-42.54	282.29	0.36	-42.18
N#CC1=CSC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786681	0	22	-1.0	-44.35	255.36	1.27	-43.08
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004786682	0	27	-1.0	-45.12	251.51	1.41	-43.71
C=CCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786683	0	27	-1.0	-42.51	261.41	1.66	-40.85
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004786684	0	30	-1.0	-43.27	289.68	2.27	-41.00
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004786685	0	27	-1.0	-47.41	271.26	-1.43	-48.84
O=C(COC1CCOC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786686	0	29	-1.0	-48.68	275.63	-0.78	-49.46
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC12CCCC2	REAL250004786687	0	31	-1.0	-45.89	281.41	2.76	-43.13
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC(F)(F)C1	REAL250004786688	0	24	-1.0	-39.13	245.57	1.00	-38.13
CCCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004786689	0	30	-1.0	-46.13	280.00	2.29	-43.84
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786690	0	35	-1.0	-45.89	292.13	2.20	-43.69
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CCCC1	REAL250004786691	0	25	-1.0	-46.58	243.65	1.46	-45.12
CN1C=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786692	0	25	-1.0	-51.62	252.41	1.48	-50.14
O=C(C=C1CCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786693	0	25	-1.0	-46.23	244.78	1.54	-44.69
O=C(CC1CCCCO1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786694	0	31	-1.0	-46.77	279.73	1.40	-45.37
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCO1	REAL250004786695	0	28	-1.0	-45.97	260.33	-0.29	-46.26
CCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)COC1	REAL250004786696	0	28	-1.0	-44.69	260.81	-0.54	-45.23
COCC(C)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786697	0	30	-1.0	-43.75	276.77	-0.01	-43.76
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786698	0	30	-1.0	-44.25	283.89	1.72	-42.53
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786699	0	26	-1.0	-44.10	260.45	0.75	-43.35
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786700	0	30	-1.0	-46.06	277.80	3.27	-42.79
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCNC(=O)C1	REAL250004786701	0	28	-1.0	-43.69	264.68	-1.89	-45.58
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786702	0	26	-1.0	-44.51	254.49	0.76	-43.75
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786703	0	30	-1.0	-44.15	269.79	2.13	-42.02
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC12CCC2	REAL250004786704	0	28	-1.0	-45.20	263.43	2.26	-42.94
CCC(CC)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786705	0	32	-1.0	-43.39	276.28	2.01	-41.38
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CN=CC(F)=C1	REAL250004786706	0	23	-1.0	-40.97	244.63	0.23	-40.74
CCCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004786707	0	33	-1.0	-46.31	290.84	2.62	-43.69
CCC(=CC(=O)[N-]S(=O)(=O)CC(F)(F)F)CC	REAL250004786708	0	30	-1.0	-43.79	275.37	2.28	-41.51
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786709	0	26	-1.0	-44.97	259.66	0.82	-44.15
CC1CCC(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004786710	0	33	-1.0	-43.12	288.93	2.78	-40.34
CC1CCC(=CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004786711	0	31	-1.0	-45.37	280.91	2.75	-42.62
CC(C)C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004786712	0	30	-1.0	-46.11	271.46	1.91	-44.20
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCSC1	REAL250004786713	0	25	-1.0	-39.89	250.39	1.13	-38.76
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786714	0	26	-1.0	-46.49	261.01	0.74	-45.75
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786714	1	26	-1.0	-48.26	261.62	0.35	-47.91
CC1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004786715	0	27	-1.0	-43.94	252.07	1.43	-42.51
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786716	0	27	-1.0	-48.06	268.67	1.34	-46.72
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786717	0	29	-1.0	-40.78	277.40	0.87	-39.91
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786718	0	31	-1.0	-42.84	289.80	3.06	-39.78
CSC=CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786719	0	22	-1.0	-43.87	241.26	0.46	-43.41
CCC1CCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004786720	0	31	-1.0	-48.47	283.84	1.58	-46.89
CCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCC1	REAL250004786721	0	33	-1.0	-44.36	281.27	3.24	-41.12
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1F	REAL250004786722	0	27	-1.0	-52.53	268.09	2.64	-49.89
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786723	0	29	-1.0	-48.98	273.08	1.36	-47.62
O=C([N-]S(=O)(=O)CC(F)(F)F)C(C1CC1)C1CC1	REAL250004786724	0	31	-1.0	-42.96	283.77	3.56	-39.40
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786725	0	27	-1.0	-44.03	252.73	1.49	-42.54
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)N=C1	REAL250004786726	0	26	-1.0	-49.59	260.52	0.70	-48.89
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004786727	0	27	-1.0	-46.15	268.28	1.49	-44.66
CCCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)C	REAL250004786728	0	35	-1.0	-42.85	298.30	3.44	-39.41
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786729	0	31	-1.0	-48.85	287.84	3.29	-45.56
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786730	0	27	-1.0	-51.33	268.25	-0.24	-51.57
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786731	0	35	-1.0	-43.09	303.13	3.65	-39.44
O=C([N-]S(=O)(=O)CC(F)(F)F)C1SCCS1	REAL250004786732	0	23	-1.0	-45.57	250.51	1.26	-44.31
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786733	0	30	-1.0	-41.84	277.64	-0.04	-41.88
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786734	0	24	-1.0	-45.10	246.36	0.67	-44.43
CSC(C)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786735	0	27	-1.0	-44.85	266.16	1.33	-43.52
COCCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004786736	0	31	-1.0	-45.02	292.18	0.59	-44.43
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786737	0	27	-1.0	-41.30	265.66	2.64	-38.66
CCC(SC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786738	0	27	-1.0	-41.86	268.04	1.28	-40.58
CC1(OCC(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004786739	0	31	-1.0	-46.98	282.79	1.57	-45.41
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCCO1	REAL250004786740	0	28	-1.0	-47.32	259.85	0.82	-46.50
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004786741	0	28	-1.0	-46.64	261.88	2.13	-44.51
CCC(C)OCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786742	0	30	-1.0	-46.16	281.22	1.31	-44.85
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786743	0	27	-1.0	-44.06	252.72	1.49	-42.57
O=C([N-]S(=O)(=O)CC(F)(F)F)C12CCC(CC1)C2	REAL250004786744	0	31	-1.0	-46.25	274.13	2.34	-43.91
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCCS1	REAL250004786745	0	28	-1.0	-46.11	268.62	1.84	-44.27
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)COC1	REAL250004786746	0	25	-1.0	-46.06	242.57	-1.34	-47.40
CC1CCCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786747	0	30	-1.0	-44.79	269.41	2.03	-42.76
COCCCOCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786748	0	31	-1.0	-47.38	295.35	-0.36	-47.74
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786749	0	30	-1.0	-46.39	274.48	0.90	-45.49
COCCCC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786750	0	33	-1.0	-42.87	299.43	0.69	-42.18
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CC(=O)N1	REAL250004786751	0	27	-1.0	-51.90	269.39	-0.56	-52.46
CSC(C)CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786752	0	30	-1.0	-43.91	288.08	2.09	-41.82
C#CCCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786753	0	28	-1.0	-42.97	275.88	2.40	-40.57
COCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004786754	0	28	-1.0	-47.40	266.68	0.77	-46.63
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)=N1	REAL250004786755	0	28	-1.0	-40.45	271.45	0.50	-39.95
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)OC=N1	REAL250004786756	0	23	-1.0	-44.28	238.33	-2.87	-47.15
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004786757	0	26	-1.0	-44.82	260.32	-2.13	-46.95
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786758	0	30	-1.0	-48.32	287.26	0.93	-47.39
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786759	0	20	-1.0	-37.16	237.43	0.72	-36.44
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786760	0	29	-1.0	-42.99	281.85	1.55	-41.44
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786761	0	28	-1.0	-40.42	275.66	-2.46	-42.88
CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1CCCC1	REAL250004786762	0	31	-1.0	-46.65	278.45	2.91	-43.74
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786763	0	29	-1.0	-42.09	281.89	1.57	-40.52
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786764	0	29	-1.0	-45.60	281.19	1.57	-44.03
C#CCOCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786765	0	26	-1.0	-41.99	266.92	0.13	-41.86
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786766	0	35	-1.0	-43.55	292.44	2.51	-41.04
CC1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCO1	REAL250004786767	0	31	-1.0	-44.15	280.01	0.45	-43.70
CC1CCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004786768	0	30	-1.0	-44.16	270.30	2.06	-42.10
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC=[N+]([O-])C=C1	REAL250004786769	0	24	-1.0	-44.57	250.65	0.56	-44.01
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CN=CN=C1	REAL250004786770	0	22	-1.0	-40.49	233.15	-0.03	-40.52
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786771	0	32	-1.0	-45.19	276.19	1.72	-43.47
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC12CCOC2	REAL250004786772	0	29	-1.0	-44.39	269.50	0.27	-44.12
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CCOCC1	REAL250004786773	0	26	-1.0	-45.62	250.31	-0.26	-45.88
COC(=O)C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004786774	0	27	-1.0	-43.18	268.67	1.27	-41.91
CC#CCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786775	0	28	-1.0	-45.47	276.21	2.57	-42.90
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCOC1	REAL250004786776	0	28	-1.0	-41.83	259.18	-0.67	-42.50
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C=CCCC1	REAL250004786777	0	28	-1.0	-44.02	259.26	1.99	-42.03
O=C(CN1CCOCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786778	0	30	-1.0	-42.90	272.10	-2.50	-45.40
COC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004786779	0	28	-1.0	-43.62	260.21	-0.22	-43.84
CC(=O)NCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786780	0	24	-1.0	-41.08	244.26	-2.76	-43.84
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786781	0	23	-1.0	-40.38	245.33	0.08	-40.30
CCC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=NN1C	REAL250004786782	0	30	-1.0	-53.48	288.46	0.83	-52.65
CN1CCOCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786783	0	30	-1.0	-43.17	272.28	-2.76	-45.93
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCOC1	REAL250004786784	0	31	-1.0	-47.00	273.83	0.20	-46.80
C#CCCCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786785	0	31	-1.0	-44.46	297.38	3.18	-41.28
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004786786	0	33	-1.0	-44.27	289.84	2.57	-41.70
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=N1	REAL250004786787	0	30	-1.0	-45.89	290.67	1.28	-44.61
COC(C)CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786788	0	30	-1.0	-43.93	280.32	0.16	-43.77
C[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1=CC=CC=C1	REAL250004786789	0	30	-1.0	-44.68	282.55	3.05	-41.63
C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1=CC=CC=C1	REAL250004786790	0	30	-1.0	-44.69	282.51	3.06	-41.63
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786791	0	32	-1.0	-43.16	278.35	2.01	-41.15
CC(C)OCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786792	0	33	-1.0	-44.59	302.90	1.10	-43.49
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786793	0	28	-1.0	-46.29	269.95	-0.09	-46.38
C=CCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004786794	0	31	-1.0	-44.65	281.10	3.09	-41.56
COC1(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004786795	0	31	-1.0	-46.19	278.82	0.52	-45.67
CC1OCCCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786796	0	31	-1.0	-41.44	275.64	0.37	-41.07
C#CCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786797	0	25	-1.0	-44.22	254.38	1.62	-42.60
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786798	0	29	-1.0	-45.60	281.19	1.57	-44.03
CC1(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004786799	0	27	-1.0	-42.85	256.53	1.55	-41.30
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786800	0	28	-1.0	-43.44	276.17	1.36	-42.08
CCC(C)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786801	0	29	-1.0	-42.33	262.06	1.55	-40.78
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCCC1	REAL250004786802	0	33	-1.0	-44.83	281.13	2.39	-42.44
CCN1C=C(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C=N1	REAL250004786803	0	30	-1.0	-46.69	289.96	1.19	-45.50
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=N1	REAL250004786804	0	30	-1.0	-46.48	287.80	1.03	-45.45
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786805	0	26	-1.0	-47.20	260.66	0.94	-46.26
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004786806	0	28	-1.0	-44.78	273.64	-0.66	-45.44
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CO1	REAL250004786807	0	24	-1.0	-48.09	247.88	0.68	-47.41
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786808	0	24	-1.0	-50.46	244.69	-1.02	-51.48
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786809	0	33	-1.0	-44.27	284.49	2.57	-41.70
CC1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CO1	REAL250004786810	0	28	-1.0	-40.99	260.97	-0.34	-41.33
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786811	0	26	-1.0	-43.10	252.14	0.87	-42.23
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786812	0	27	-1.0	-43.81	263.98	0.96	-42.85
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CCCCCC1	REAL250004786813	0	31	-1.0	-46.84	274.21	2.75	-44.09
O=C(CC1=COC=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786814	0	24	-1.0	-44.29	246.35	0.49	-43.80
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786815	0	26	-1.0	-42.23	261.81	-0.71	-42.94
COC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)C	REAL250004786816	0	30	-1.0	-44.80	274.91	1.50	-43.30
CN1CCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1=O	REAL250004786817	0	28	-1.0	-49.96	267.60	-0.49	-50.45
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786818	0	33	-1.0	-44.92	284.30	2.41	-42.51
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CNC(=O)C1	REAL250004786819	0	28	-1.0	-40.68	266.02	-2.41	-43.09
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786820	0	30	-1.0	-41.96	287.28	0.88	-41.08
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(F)CCCC1	REAL250004786821	0	27	-1.0	-43.08	254.80	1.43	-41.65
CCC1=NC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CO1	REAL250004786822	0	26	-1.0	-47.05	263.96	-2.13	-49.18
O=C(CC1C=CCCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786823	0	31	-1.0	-44.89	277.76	2.68	-42.21
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786824	0	28	-1.0	-51.80	271.80	1.01	-50.79
CC1CCCC1CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786825	0	33	-1.0	-43.62	283.19	2.56	-41.06
CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1=CC=CC=C1	REAL250004786826	0	30	-1.0	-44.67	282.54	3.05	-41.62
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC=NC=N1	REAL250004786827	0	22	-1.0	-44.15	234.08	-0.15	-44.30
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786828	0	29	-1.0	-50.71	282.18	1.32	-49.39
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCC(F)C1	REAL250004786829	0	27	-1.0	-46.16	255.66	1.53	-44.63
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(F)CCC1	REAL250004786830	0	24	-1.0	-42.31	238.76	0.88	-41.43
CCOCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004786831	0	31	-1.0	-47.54	288.53	1.75	-45.79
CC1CC(C)C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004786832	0	31	-1.0	-48.64	277.15	1.71	-46.93
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786833	0	35	-1.0	-45.37	297.69	2.47	-42.90
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1C[C@@H]1C(F)F	REAL250004786834	0	24	-1.0	-43.37	248.75	1.23	-42.14
CCCCC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786835	0	32	-1.0	-43.45	287.27	2.39	-41.06
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786836	0	23	-1.0	-40.30	237.19	-1.30	-41.60
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCOCC1	REAL250004786837	0	31	-1.0	-44.02	271.38	0.34	-43.68
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786838	0	30	-1.0	-45.65	267.66	0.62	-45.03
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=NC=CS1	REAL250004786839	0	20	-1.0	-45.32	229.68	-1.10	-46.42
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C(C#N)O1	REAL250004786840	0	25	-1.0	-38.65	264.68	1.15	-37.50
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786841	0	27	-1.0	-35.56	258.08	0.96	-34.60
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786842	0	30	-1.0	-47.76	270.48	0.56	-47.20
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCC(F)(F)C1	REAL250004786843	0	27	-1.0	-41.42	262.47	1.60	-39.82
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)[NH+](C)C	REAL250004786844	0	35	0.0	-38.89	285.41	1.79	-37.10
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)N(C)C	REAL250004786844	1	34	-1.0	-43.48	287.55	0.07	-43.41
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=CO1	REAL250004786845	0	27	-1.0	-46.62	265.46	1.39	-45.23
O=C(CC1CCCOC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786846	0	31	-1.0	-44.79	276.44	0.41	-44.38
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786847	0	28	-1.0	-44.33	276.00	-0.30	-44.63
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=CN1C	REAL250004786848	0	28	-1.0	-51.87	267.60	1.90	-49.97
CC1COCCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786849	0	31	-1.0	-43.74	275.44	0.20	-43.54
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=NS1	REAL250004786850	0	23	-1.0	-47.82	250.17	0.11	-47.71
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=CO1	REAL250004786851	0	30	-1.0	-47.20	285.46	2.01	-45.19
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786852	0	29	-1.0	-44.77	281.15	1.57	-43.20
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=COC(C2CC2)=N1	REAL250004786853	0	27	-1.0	-47.39	273.94	-1.31	-48.70
CSC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004786854	0	28	-1.0	-42.93	274.10	1.97	-40.96
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004786855	0	26	-1.0	-41.97	270.78	0.52	-41.45
O=C(CCOCC(F)F)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786856	0	27	-1.0	-43.32	274.14	-0.10	-43.42
O=C(CCC(F)F)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786857	0	23	-1.0	-42.12	239.76	0.59	-41.53
CC=C(CC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786858	0	27	-1.0	-46.26	257.00	1.62	-44.64
O=C(CC1OCCCO1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786859	0	29	-1.0	-44.78	270.93	-0.12	-44.90
O=C(CC1OCCO1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786860	0	26	-1.0	-45.50	252.73	-1.02	-46.52
COC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004786861	0	28	-1.0	-46.81	265.85	1.09	-45.72
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CC=N1	REAL250004786862	0	26	-1.0	-44.16	260.01	0.79	-43.37
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(F)F	REAL250004786863	0	26	-1.0	-40.63	255.66	0.93	-39.70
CN1N=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1C#N	REAL250004786864	0	25	-1.0	-45.85	266.00	-0.27	-46.12
COC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCC1	REAL250004786865	0	31	-1.0	-44.04	275.23	0.36	-43.68
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786866	0	29	-1.0	-51.22	284.30	2.77	-48.45
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786867	0	33	-1.0	-44.80	292.73	2.17	-42.63
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004786868	0	26	-1.0	-42.98	266.10	-3.33	-46.31
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786869	0	28	-1.0	-43.21	260.33	-0.36	-43.57
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=C(Cl)OC=C1	REAL250004786870	0	21	-1.0	-45.56	240.65	0.41	-45.15
CSC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004786871	0	25	-1.0	-43.01	260.61	1.40	-41.61
CCC(C)CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786872	0	32	-1.0	-42.80	284.40	2.27	-40.53
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=C2CCCC2=CO1	REAL250004786873	0	28	-1.0	-49.56	271.05	1.77	-47.79
CCC1OCCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786874	0	31	-1.0	-44.48	277.14	0.31	-44.17
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786875	0	28	-1.0	-44.92	265.16	-0.48	-45.40
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004786876	0	30	-1.0	-44.21	267.42	1.82	-42.39
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CS1	REAL250004786877	0	24	-1.0	-47.33	256.26	1.63	-45.70
CC1=COC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1C	REAL250004786878	0	27	-1.0	-47.16	263.73	1.13	-46.03
O=C(COC(F)F)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786879	0	21	-1.0	-43.53	229.92	-0.84	-44.37
COCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004786880	0	31	-1.0	-47.18	282.14	0.97	-46.21
CN1N=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004786881	0	23	-1.0	-45.49	241.99	-2.02	-47.51
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786882	0	27	-1.0	-48.27	269.83	1.29	-46.98
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)OC=C1	REAL250004786883	0	30	-1.0	-48.29	284.45	1.83	-46.46
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786884	0	30	-1.0	-41.83	285.81	1.80	-40.03
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC=CCC1	REAL250004786885	0	31	-1.0	-43.98	275.98	2.34	-41.64
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=CS1	REAL250004786886	0	24	-1.0	-45.63	252.54	1.56	-44.07
O=C(CC1CCC2CC21)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786887	0	31	-1.0	-43.07	277.21	2.83	-40.24
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786888	0	28	-1.0	-41.25	276.65	1.35	-39.90
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786889	0	27	-1.0	-44.59	258.90	1.77	-42.82
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC1(F)F	REAL250004786890	0	21	-1.0	-42.54	229.12	0.49	-42.05
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CCC1	REAL250004786891	0	33	-1.0	-45.31	284.66	2.45	-42.86
O=C(CSC(F)F)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786892	0	21	-1.0	-42.01	241.82	0.38	-41.63
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786893	0	33	-1.0	-44.76	299.65	3.10	-41.66
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786894	0	29	-1.0	-41.86	274.59	0.18	-41.68
CC(C)CCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786895	0	32	-1.0	-42.73	287.67	2.38	-40.35
N#CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CS1	REAL250004786896	0	22	-1.0	-44.00	255.03	1.36	-42.64
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=NSC=C1	REAL250004786897	0	20	-1.0	-47.18	228.22	-0.70	-47.88
CCC1CCCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786898	0	33	-1.0	-45.27	289.51	2.74	-42.53
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786899	0	26	-1.0	-48.15	266.19	1.02	-47.13
CCC(C)=CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786900	0	27	-1.0	-44.10	256.77	1.57	-42.53
O=C(C=CC1CCOC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786901	0	29	-1.0	-43.92	275.32	0.23	-43.69
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=NN2CCCC2=C1	REAL250004786902	0	28	-1.0	-55.27	270.93	0.45	-54.82
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786903	0	33	-1.0	-45.34	282.43	2.79	-42.55
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C(C#N)N1	REAL250004786904	0	26	-1.0	-43.25	268.72	0.55	-42.70
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=C2CCCN2N=C1	REAL250004786905	0	28	-1.0	-49.67	271.37	0.44	-49.23
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786906	0	27	-1.0	-43.56	254.79	1.15	-42.41
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786907	0	29	-1.0	-50.48	269.07	1.34	-49.14
O=C(CSC1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786908	0	25	-1.0	-44.11	260.72	1.68	-42.43
CN1C=CC(CCC(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004786909	0	30	-1.0	-47.75	289.83	1.03	-46.72
CC1=C(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C=NN1C	REAL250004786910	0	30	-1.0	-46.98	286.93	0.77	-46.21
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1C[C@@H]1C1CC1	REAL250004786911	0	28	-1.0	-44.88	269.80	2.58	-42.30
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004786912	0	26	-1.0	-45.48	263.80	-1.18	-46.66
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786913	0	29	-1.0	-51.07	281.26	-3.47	-54.54
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786914	0	30	-1.0	-44.15	275.19	1.85	-42.30
CCC1CC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786915	0	27	-1.0	-44.07	253.44	1.72	-42.35
CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)(F)F	REAL250004786916	0	26	-1.0	-48.89	253.71	0.97	-47.92
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786917	0	26	-1.0	-40.79	259.01	-0.44	-41.23
N#CCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786918	0	24	-1.0	-47.17	247.96	0.83	-46.34
O=C([N-]S(=O)(=O)CC(F)(F)F)C(F)=C1CCCC1	REAL250004786919	0	28	-1.0	-43.42	267.06	2.19	-41.23
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC2CCC1CC2	REAL250004786920	0	34	-1.0	-44.76	283.91	2.90	-41.86
N#CC1(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004786921	0	25	-1.0	-51.49	253.59	1.13	-50.36
CC1=CSC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786922	0	24	-1.0	-46.21	256.05	1.54	-44.67
CCCC(OC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786923	0	30	-1.0	-44.82	281.19	1.13	-43.69
CN1C=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004786924	0	24	-1.0	-53.13	247.09	-0.39	-53.52
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=C(C2CC2)OC=N1	REAL250004786925	0	27	-1.0	-49.49	270.26	-1.28	-50.77
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=C(F)C=CS1	REAL250004786926	0	21	-1.0	-50.15	239.52	0.93	-49.22
COCC(C)C(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786927	0	33	-1.0	-44.08	292.89	0.47	-43.61
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786928	0	30	-1.0	-44.59	280.40	2.55	-42.04
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CN=CS1	REAL250004786929	0	20	-1.0	-44.63	229.38	-0.99	-45.62
COC(C)(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004786930	0	31	-1.0	-42.65	274.81	0.38	-42.27
CC1=NC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C(C)O1	REAL250004786931	0	26	-1.0	-47.70	260.46	-2.11	-49.81
O=C(CCCC1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786932	0	30	-1.0	-42.84	280.21	2.66	-40.18
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786933	0	28	-1.0	-47.54	276.98	0.53	-47.01
CC(C)(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004786934	0	33	-1.0	-41.01	282.50	2.60	-38.41
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=C(C2CC2)N=CO1	REAL250004786935	0	27	-1.0	-46.16	269.91	-1.22	-47.38
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(F)CCCCC1	REAL250004786936	0	30	-1.0	-42.95	272.51	2.04	-40.91
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004786937	0	24	-1.0	-47.15	260.04	0.35	-46.80
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCSC1	REAL250004786938	0	28	-1.0	-41.33	267.57	1.83	-39.50
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=NN2CCOC2=C1	REAL250004786939	0	26	-1.0	-50.82	261.90	-2.44	-53.26
CC1CC1CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786940	0	27	-1.0	-43.24	257.92	1.76	-41.48
CN1C=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)N=N1	REAL250004786941	0	23	-1.0	-47.77	242.60	-1.86	-49.63
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CON=C1C1CC1	REAL250004786942	0	27	-1.0	-43.97	271.47	1.45	-42.52
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786943	0	24	-1.0	-47.25	242.35	1.47	-45.78
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C=N1	REAL250004786944	0	29	-1.0	-44.66	282.06	1.36	-43.30
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786945	0	28	-1.0	-42.68	269.49	1.84	-40.84
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786946	0	33	-1.0	-46.40	293.93	0.31	-46.09
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(F)CCOC1	REAL250004786947	0	25	-1.0	-42.87	245.74	-1.14	-44.01
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(CCF)CC1	REAL250004786948	0	27	-1.0	-43.03	265.10	1.66	-41.37
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=CN1C	REAL250004786949	0	31	-1.0	-52.69	289.09	2.62	-50.07
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004786950	0	30	-1.0	-44.95	269.57	2.00	-42.95
CC1(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCC1	REAL250004786951	0	33	-1.0	-42.28	283.31	2.58	-39.70
N#CCCCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786952	0	30	-1.0	-48.25	290.95	2.39	-45.86
CCOC1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004786953	0	31	-1.0	-43.25	287.54	0.79	-42.46
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(C2CCC2)CCC1	REAL250004786954	0	34	-1.0	-43.84	290.18	3.38	-40.46
CC1(C)CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004786955	0	34	-1.0	-46.42	294.95	3.10	-43.32
CC1CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004786956	0	31	-1.0	-46.21	279.82	2.76	-43.45
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)N=N1	REAL250004786957	0	25	-1.0	-48.01	255.76	-0.45	-48.46
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004786958	0	29	-1.0	-48.49	263.83	-0.01	-48.50
CC(C)CCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786959	0	35	-1.0	-42.48	309.16	3.16	-39.32
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCCO1	REAL250004786960	0	31	-1.0	-43.54	273.26	0.46	-43.08
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004786961	0	30	-1.0	-46.94	274.44	1.48	-45.46
CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CCC1	REAL250004786962	0	30	-1.0	-43.71	272.46	2.18	-41.53
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786963	0	29	-1.0	-39.10	274.08	1.80	-37.30
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786964	0	33	-1.0	-46.72	291.29	1.55	-45.17
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786965	0	27	-1.0	-53.21	265.54	0.26	-52.95
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786966	0	35	-1.0	-43.92	300.35	2.82	-41.10
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)N(C)N=C1	REAL250004786967	0	27	-1.0	-43.61	260.54	0.76	-42.85
COCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786968	0	33	-1.0	-41.96	290.40	0.55	-41.41
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCC(F)CC1	REAL250004786969	0	30	-1.0	-47.12	272.55	2.11	-45.01
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004786970	0	29	-1.0	-50.18	281.35	1.47	-48.71
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)N=C1C	REAL250004786971	0	29	-1.0	-50.82	277.73	1.21	-49.61
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786972	0	27	-1.0	-42.11	266.67	1.78	-40.33
C=CCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCC1	REAL250004786973	0	34	-1.0	-44.21	295.46	3.80	-40.41
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004786974	0	23	-1.0	-39.53	245.07	0.69	-38.84
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC2C=CC1C2	REAL250004786975	0	29	-1.0	-44.68	264.04	2.29	-42.39
CCCC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=CN1	REAL250004786976	0	31	-1.0	-51.57	290.71	1.78	-49.79
COC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786977	0	33	-1.0	-44.99	298.46	1.65	-43.34
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCC2CC2C1	REAL250004786978	0	31	-1.0	-44.00	274.90	2.74	-41.26
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC12CC2	REAL250004786979	0	25	-1.0	-45.14	248.57	1.80	-43.34
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786980	0	27	-1.0	-44.33	264.42	2.61	-41.72
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1(F)F	REAL250004786981	0	24	-1.0	-44.21	246.73	1.19	-43.02
CC(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)N1C=CC=N1	REAL250004786982	0	30	-1.0	-42.63	282.55	0.95	-41.68
O=C([N-]S(=O)(=O)CC(F)(F)F)C(F)=C1CCC1	REAL250004786983	0	25	-1.0	-44.00	251.08	1.61	-42.39
CC1CCCCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786984	0	33	-1.0	-42.97	277.45	2.42	-40.55
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCC(F)C1	REAL250004786985	0	30	-1.0	-44.40	274.14	2.18	-42.22
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1(F)Cl	REAL250004786986	0	24	-1.0	-40.49	256.78	1.52	-38.97
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1F	REAL250004786987	0	24	-1.0	-49.16	240.51	1.11	-48.05
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786988	0	30	-1.0	-43.16	271.21	1.66	-41.50
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004786989	0	34	-1.0	-44.20	297.24	3.16	-41.04
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC2(CCC2)C1	REAL250004786990	0	31	-1.0	-44.27	281.20	2.69	-41.58
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004786991	0	27	-1.0	-50.49	268.81	-0.62	-51.11
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004786992	0	27	-1.0	-53.29	268.40	0.47	-52.82
O=C(C=CC1CCCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004786993	0	31	-1.0	-45.03	284.51	2.82	-42.21
COC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004786994	0	25	-1.0	-42.82	246.21	-0.43	-43.25
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCC(=O)C1	REAL250004786995	0	26	-1.0	-42.82	252.38	0.51	-42.31
COCC1(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004786996	0	31	-1.0	-43.29	289.31	0.62	-42.67
CN1C=CC(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004786997	0	27	-1.0	-52.32	267.65	0.30	-52.02
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(CF)CCC1	REAL250004786998	0	27	-1.0	-46.29	255.42	1.73	-44.56
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)N=N1	REAL250004786999	0	27	-1.0	-47.20	276.96	-0.44	-47.64
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004787000	0	25	-1.0	-44.24	258.64	0.32	-43.92
N#CCCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787001	0	27	-1.0	-43.82	269.45	1.61	-42.21
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(CF)CC1	REAL250004787002	0	24	-1.0	-47.12	240.01	1.41	-45.71
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787003	0	28	-1.0	-46.52	272.70	2.13	-44.39
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004787004	0	33	-1.0	-44.00	288.61	2.70	-41.30
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=CN1	REAL250004787005	0	31	-1.0	-51.83	289.31	1.59	-50.24
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1C[C@H]1C1CCC1	REAL250004787006	0	31	-1.0	-45.30	286.39	3.10	-42.20
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004787007	0	32	-1.0	-44.78	278.91	2.81	-41.97
CC(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)N1C=CN=C1	REAL250004787008	0	30	-1.0	-39.29	283.18	2.44	-36.85
CCN1C=CC(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004787009	0	30	-1.0	-52.71	289.18	1.16	-51.55
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@]12C[C@H]1COC2	REAL250004787010	0	26	-1.0	-42.74	252.35	-0.42	-43.16
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC1C1CCCC1	REAL250004787011	0	34	-1.0	-45.66	301.95	3.60	-42.06
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787012	0	32	-1.0	-44.73	281.76	2.01	-42.72
CC(=CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)(C)C	REAL250004787013	0	33	-1.0	-44.72	289.19	2.45	-42.27
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CC(F)(F)F)N=N1	REAL250004787014	0	27	-1.0	-51.45	276.27	-0.39	-51.84
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC2CC2C1	REAL250004787015	0	28	-1.0	-43.61	258.09	2.10	-41.51
CC(=CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1=CC=CO1	REAL250004787016	0	28	-1.0	-43.92	275.11	1.87	-42.05
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCC2CC21	REAL250004787017	0	31	-1.0	-44.32	274.85	2.66	-41.66
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC=C(CF)C=C1	REAL250004787018	0	27	-1.0	-47.30	271.21	2.77	-44.53
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787019	0	27	-1.0	-43.77	270.76	2.03	-41.74
CC1=C(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)OC=C1	REAL250004787020	0	27	-1.0	-45.97	266.92	1.31	-44.66
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CN=C2CCCN12	REAL250004787021	0	28	-1.0	-50.94	271.03	1.35	-49.59
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787022	0	32	-1.0	-42.06	292.56	2.37	-39.69
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(N)=N1	REAL250004787023	0	27	-1.0	-40.27	264.97	-1.01	-41.28
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787024	0	30	-1.0	-42.85	285.75	2.02	-40.83
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787025	0	30	-1.0	-45.26	269.05	1.77	-43.49
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787026	0	31	-1.0	-48.43	276.08	1.68	-46.75
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CN(C2CC2)N=N1	REAL250004787027	0	27	-1.0	-47.34	272.41	-0.32	-47.66
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004787028	0	27	-1.0	-41.20	268.04	1.72	-39.48
O=C(COCC(F)F)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787029	0	24	-1.0	-51.22	253.19	0.08	-51.14
CCCC=CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787030	0	27	-1.0	-44.42	261.78	1.70	-42.72
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004787031	0	34	-1.0	-44.44	296.94	2.97	-41.47
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=NC=CC=C1F	REAL250004787032	0	23	-1.0	-53.59	243.63	0.12	-53.47
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787033	0	24	-1.0	-47.72	244.84	0.50	-47.22
COCC(OC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787034	0	28	-1.0	-44.29	269.05	-1.04	-45.33
CC(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1=CC=CO1	REAL250004787035	0	30	-1.0	-42.06	284.44	1.99	-40.07
CCCC(OCC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787036	0	33	-1.0	-46.58	298.38	1.90	-44.68
COC1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004787037	0	28	-1.0	-43.18	265.70	-0.18	-43.36
CCOC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004787038	0	31	-1.0	-47.03	289.72	2.31	-44.72
O=C(C=CC1=CC=CS1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787039	0	25	-1.0	-45.49	265.80	2.12	-43.37
CC(CF)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787040	0	23	-1.0	-38.73	232.13	0.33	-38.40
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CN(C2CC2)N=C1	REAL250004787041	0	28	-1.0	-46.58	277.28	1.17	-45.41
O=C(CC1=CSC=N1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787042	0	23	-1.0	-47.91	249.10	-0.30	-48.21
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1COC(=O)N1	REAL250004787043	0	23	-1.0	-43.70	238.04	-3.85	-47.55
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCC2(CC2)C1	REAL250004787044	0	34	-1.0	-44.58	299.19	3.39	-41.19
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787045	0	30	-1.0	-43.78	285.48	1.72	-42.06
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787046	0	27	-1.0	-44.36	267.53	2.11	-42.25
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787046	1	28	0.0	-42.40	270.95	2.62	-39.78
CCOC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004787047	0	31	-1.0	-44.03	282.14	0.74	-43.29
COC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CCC1	REAL250004787048	0	31	-1.0	-45.47	284.65	1.74	-43.73
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1[C@@H]2COC[C@@H]21	REAL250004787049	0	26	-1.0	-43.51	252.01	-0.34	-43.85
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1C[C@H]2C[C@H]2C1	REAL250004787050	0	28	-1.0	-44.17	260.08	2.18	-41.99
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCC2(CC2)CC1	REAL250004787051	0	34	-1.0	-43.91	299.15	3.40	-40.51
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC2(CC2)C1	REAL250004787052	0	28	-1.0	-44.72	264.26	2.19	-42.53
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787053	0	27	-1.0	-47.37	267.59	0.44	-46.93
CCOC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)C	REAL250004787054	0	33	-1.0	-46.28	295.27	2.26	-44.02
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787055	0	30	-1.0	-40.78	271.40	-0.80	-41.58
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787056	0	23	-1.0	-42.22	239.72	-0.13	-42.35
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787057	0	26	-1.0	-42.62	261.20	0.60	-42.02
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004787058	0	28	-1.0	-44.11	277.98	2.15	-41.96
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787059	0	30	-1.0	-41.26	278.49	-1.31	-42.57
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1CCC(=O)O1	REAL250004787060	0	24	-1.0	-47.91	244.17	0.75	-47.16
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787061	0	26	-1.0	-44.05	257.76	-1.20	-45.25
O=C([N-]S(=O)(=O)CC(F)(F)F)C12CC1CCCC2	REAL250004787062	0	31	-1.0	-46.60	275.19	2.66	-43.94
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(C(F)F)CCC1	REAL250004787063	0	27	-1.0	-48.12	261.56	1.84	-46.28
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787064	0	30	-1.0	-47.71	273.91	0.89	-46.82
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC(C2CC2)C1	REAL250004787065	0	31	-1.0	-45.30	284.35	2.99	-42.31
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(F)CCOCC1	REAL250004787066	0	28	-1.0	-42.20	263.83	-0.32	-42.52
CC1C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1C1CC1	REAL250004787067	0	31	-1.0	-45.10	278.11	3.04	-42.06
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCC12CC2	REAL250004787068	0	31	-1.0	-45.51	279.24	2.61	-42.90
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC2CCC1C2	REAL250004787069	0	34	-1.0	-47.28	286.59	2.70	-44.58
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787070	0	30	-1.0	-41.03	277.32	1.29	-39.74
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC=CN=N1	REAL250004787071	0	22	-1.0	-47.83	234.11	-1.05	-48.88
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787072	0	27	-1.0	-55.80	266.58	0.45	-55.35
CC1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)O1	REAL250004787073	0	31	-1.0	-42.17	277.83	0.29	-41.88
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC2CC1C1CC12	REAL250004787074	0	32	-1.0	-44.60	269.21	2.45	-42.15
CCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)=N1	REAL250004787075	0	30	-1.0	-48.10	287.30	1.08	-47.02
COCC=CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787076	0	25	-1.0	-45.85	252.54	-0.80	-46.65
N#CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CO1	REAL250004787077	0	22	-1.0	-41.77	246.78	0.38	-41.39
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787078	0	23	-1.0	-48.41	238.96	-0.25	-48.66
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787079	0	31	-1.0	-45.45	285.22	3.03	-42.42
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1C	REAL250004787080	0	30	-1.0	-46.93	284.98	0.96	-45.97
CN1N=NC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004787081	0	22	-1.0	-47.14	236.91	-2.47	-49.61
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CN=C(C2CC2)O1	REAL250004787082	0	27	-1.0	-46.89	273.61	-0.60	-47.49
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004787083	0	26	-1.0	-46.29	263.03	-1.87	-48.16
CC1=COC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004787084	0	24	-1.0	-47.02	247.55	0.55	-46.47
O=C(CC1CCNC1=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787085	0	28	-1.0	-57.33	264.60	-0.97	-58.30
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787086	0	27	-1.0	-45.99	261.52	-2.66	-48.65
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)NC=N1	REAL250004787087	0	24	-1.0	-45.51	242.36	-0.13	-45.64
CN1C=NC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CC1=O	REAL250004787088	0	26	-1.0	-53.73	264.35	0.34	-53.39
CCCC(CC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787089	0	32	-1.0	-43.32	283.20	2.31	-41.01
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C2(CC2)C12CC2	REAL250004787090	0	29	-1.0	-46.61	281.05	3.29	-43.32
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCC=CCC1	REAL250004787091	0	31	-1.0	-43.54	273.80	2.59	-40.95
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1C	REAL250004787092	0	31	-1.0	-51.90	289.21	2.79	-49.11
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC(F)(F)C1	REAL250004787093	0	27	-1.0	-45.96	262.34	1.51	-44.45
C[C@@]1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC(=O)N1	REAL250004787094	0	28	-1.0	-42.77	266.76	-1.94	-44.71
O=C(C=CC1=CSC=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787095	0	25	-1.0	-45.60	265.65	2.01	-43.59
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787096	0	31	-1.0	-43.49	290.11	3.35	-40.14
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787097	0	30	-1.0	-40.69	267.46	1.74	-38.95
O=C(COC1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787098	0	25	-1.0	-46.43	250.55	0.55	-45.88
CC1COC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004787099	0	28	-1.0	-47.58	262.41	0.63	-46.95
C=C1CCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004787100	0	31	-1.0	-43.50	280.14	2.53	-40.97
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCC=CCCC1	REAL250004787101	0	34	-1.0	-43.34	286.20	2.93	-40.41
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC=NN1C1CC1	REAL250004787102	0	28	-1.0	-45.11	273.55	1.75	-43.36
CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CCCO1	REAL250004787103	0	31	-1.0	-44.67	273.95	1.25	-43.42
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(C2CC2)CCC1	REAL250004787104	0	31	-1.0	-45.15	275.80	2.79	-42.36
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(C2CC2)CC1	REAL250004787105	0	28	-1.0	-44.79	260.29	2.49	-42.30
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787106	0	27	-1.0	-53.16	269.42	0.96	-52.20
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787107	0	31	-1.0	-44.53	277.90	2.49	-42.04
C#CCSCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787108	0	23	-1.0	-45.64	255.91	1.40	-44.24
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=NC=CC=N1	REAL250004787109	0	22	-1.0	-53.32	234.71	-0.76	-54.08
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C2CCC(=O)C21	REAL250004787110	0	27	-1.0	-42.48	254.03	1.09	-41.39
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787111	0	31	-1.0	-41.71	287.60	0.89	-40.82
O=C(CC1=CON=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787112	0	23	-1.0	-42.71	240.60	-0.06	-42.77
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787113	0	25	-1.0	-41.14	256.54	-0.30	-41.44
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@]12C[C@H]1CCC2	REAL250004787114	0	28	-1.0	-46.65	261.49	2.13	-44.52
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004787115	0	28	-1.0	-53.61	280.09	2.49	-51.12
O=C(CC1CC=CCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787116	0	31	-1.0	-43.61	277.60	2.69	-40.92
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC[C@@H]2C[C@@H]2CC1	REAL250004787117	0	34	-1.0	-43.78	290.93	3.34	-40.44
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=CCC1	REAL250004787118	0	28	-1.0	-44.74	261.00	1.86	-42.88
CCCCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004787119	0	33	-1.0	-46.43	301.50	3.07	-43.36
CC1=CC(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)=NO1	REAL250004787120	0	26	-1.0	-50.60	261.77	0.72	-49.88
CC1=NOC(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004787121	0	26	-1.0	-44.83	262.54	0.72	-44.11
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787122	0	30	-1.0	-41.73	275.48	2.07	-39.66
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787123	0	31	-1.0	-41.66	282.47	0.45	-41.21
COC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=NC=N1	REAL250004787124	0	26	-1.0	-44.06	266.40	-1.69	-45.75
COC1=NC=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004787125	0	26	-1.0	-46.09	266.24	-3.46	-49.55
CC(C)(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C(F)F	REAL250004787126	0	29	-1.0	-39.88	268.78	1.52	-38.36
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787127	0	28	-1.0	-45.89	269.92	-0.08	-45.97
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC=C(F)O1	REAL250004787128	0	21	-1.0	-40.85	232.09	-0.04	-40.89
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCCC1F	REAL250004787129	0	30	-1.0	-46.49	272.99	2.16	-44.33
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)=C1	REAL250004787130	0	29	-1.0	-48.89	276.57	1.31	-47.58
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC=CC1	REAL250004787131	0	28	-1.0	-44.04	260.76	1.84	-42.20
CC(C)C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)COC1	REAL250004787132	0	31	-1.0	-44.88	273.24	-0.19	-45.07
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C1C	REAL250004787133	0	29	-1.0	-50.52	277.81	1.25	-49.27
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=N1	REAL250004787134	0	28	-1.0	-46.17	281.97	1.06	-45.11
CN1C=C(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)N=N1	REAL250004787135	0	26	-1.0	-55.77	261.65	-0.92	-56.69
C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)N1C=NN=N1	REAL250004787136	0	25	-1.0	-36.85	251.89	-0.84	-37.69
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787137	0	27	-1.0	-43.74	265.22	-2.14	-45.88
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004787138	0	29	-1.0	-44.24	267.64	0.39	-43.85
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787139	0	33	-1.0	-42.92	298.73	3.03	-39.89
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1CCC[C@H]1C1CC1	REAL250004787140	0	34	-1.0	-45.32	300.46	3.52	-41.80
COC1CCCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787141	0	31	-1.0	-48.97	280.88	0.71	-48.26
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC2CCCC21	REAL250004787142	0	31	-1.0	-44.18	270.16	2.52	-41.66
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCC2CC2CC1	REAL250004787143	0	34	-1.0	-43.80	291.19	3.35	-40.45
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787144	0	34	-1.0	-42.72	291.56	3.19	-39.53
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CCCOCC1	REAL250004787145	0	29	-1.0	-45.54	266.12	0.48	-45.06
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004787146	0	34	-1.0	-46.68	294.88	3.10	-43.58
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787147	0	27	-1.0	-45.58	270.42	1.28	-44.30
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC=C(C2CC2)O1	REAL250004787148	0	28	-1.0	-47.20	279.06	2.27	-44.93
CC1(CCC(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004787149	0	30	-1.0	-42.98	275.06	2.24	-40.74
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCC1F	REAL250004787150	0	24	-1.0	-48.00	236.77	0.92	-47.08
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004787151	0	32	-1.0	-46.78	280.72	3.15	-43.63
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787152	0	34	-1.0	-44.98	293.61	3.16	-41.82
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004787153	0	27	-1.0	-62.53	268.10	1.45	-61.08
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787154	0	28	-1.0	-46.02	275.55	3.04	-42.98
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004787155	0	34	-1.0	-44.47	286.28	3.09	-41.38
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787156	0	26	-1.0	-43.84	261.75	0.50	-43.34
COC1(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004787157	0	28	-1.0	-47.03	266.26	1.04	-45.99
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787158	0	34	-1.0	-43.72	293.19	3.38	-40.34
CC1=NSC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004787159	0	23	-1.0	-42.10	250.98	0.09	-42.01
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1C[C@H]1CF	REAL250004787160	0	24	-1.0	-45.15	244.10	1.14	-44.01
CC(C)(CF)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787161	0	26	-1.0	-39.06	251.03	0.84	-38.22
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC=CCO1	REAL250004787162	0	26	-1.0	-46.84	251.67	0.69	-46.15
O=C(CC1CC(F)C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787163	0	27	-1.0	-45.80	260.04	1.70	-44.10
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787164	0	30	-1.0	-42.84	283.06	2.33	-40.51
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787165	0	22	-1.0	-39.76	237.12	0.76	-39.00
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787166	0	30	-1.0	-43.79	282.99	-0.18	-43.97
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)CC(F)(F)F	REAL250004787167	0	25	-1.0	-45.26	256.20	0.72	-44.54
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787168	0	22	-1.0	-52.20	233.09	0.59	-51.61
C=C(C)CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787169	0	27	-1.0	-42.30	261.26	1.53	-40.77
CCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)C	REAL250004787170	0	32	-1.0	-43.35	275.86	2.46	-40.89
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=COC2=C1COC2	REAL250004787171	0	26	-1.0	-47.42	262.06	-0.69	-48.11
N#CC1=CN(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)N=C1	REAL250004787172	0	25	-1.0	-46.59	267.09	0.42	-46.17
CC(=CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)C	REAL250004787173	0	30	-1.0	-44.33	273.29	2.04	-42.29
O=C(CCC1=CON=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787174	0	26	-1.0	-41.82	262.00	0.73	-41.09
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C2CCOCC21	REAL250004787175	0	29	-1.0	-45.20	269.43	0.46	-44.74
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C(C)O1	REAL250004787176	0	30	-1.0	-46.90	287.37	2.22	-44.68
CCC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C(C)O1	REAL250004787177	0	30	-1.0	-46.17	287.37	2.22	-43.95
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787178	0	28	-1.0	-41.47	261.45	-0.25	-41.72
CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1CC1	REAL250004787179	0	25	-1.0	-46.60	250.50	1.89	-44.71
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)OC=N1	REAL250004787180	0	26	-1.0	-44.68	259.83	-2.14	-46.82
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)N=CS1	REAL250004787181	0	23	-1.0	-48.31	245.99	-0.48	-48.79
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004787182	0	33	-1.0	-45.31	288.00	2.26	-43.05
CSC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)C	REAL250004787183	0	30	-1.0	-42.16	284.67	1.94	-40.22
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC(F)C1	REAL250004787184	0	24	-1.0	-40.66	238.40	0.92	-39.74
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CC(C)=N1	REAL250004787185	0	29	-1.0	-44.67	281.61	1.40	-43.27
CCC(F)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787186	0	23	-1.0	-41.94	233.57	0.36	-41.58
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004787187	0	30	-1.0	-44.79	267.54	1.70	-43.09
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787188	0	28	-1.0	-52.79	270.35	1.17	-51.62
C#CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCC1	REAL250004787189	0	29	-1.0	-45.59	273.79	2.35	-43.24
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC(C#N)C1	REAL250004787190	0	28	-1.0	-56.28	267.46	1.49	-54.79
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(N2C=CN=N2)CC1	REAL250004787191	0	27	-1.0	-39.84	265.93	0.33	-39.51
O=C([N-]S(=O)(=O)CC(F)(F)F)C12CCC(CC1)CC2	REAL250004787192	0	34	-1.0	-46.20	288.21	2.89	-43.31
CCC(CCOC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787193	0	33	-1.0	-43.90	295.37	0.59	-43.31
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787194	0	27	-1.0	-44.92	265.88	0.05	-44.87
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCO1	REAL250004787195	0	26	-1.0	-44.67	250.26	0.18	-44.49
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004787196	0	30	-1.0	-52.99	289.89	1.22	-51.77
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787197	0	28	-1.0	-49.13	268.21	2.78	-46.35
NC(=O)CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787198	0	24	-1.0	-43.55	243.28	-3.62	-47.17
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787199	0	28	-1.0	-44.84	268.41	-1.95	-46.79
N#CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC12CCC2	REAL250004787200	0	29	-1.0	-41.42	283.23	2.50	-38.92
O=C(CN1N=CN=N1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787201	0	22	-1.0	-45.09	235.93	-1.29	-46.38
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[C@@H]21	REAL250004787202	0	34	-1.0	-45.39	293.83	3.12	-42.27
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787203	0	30	-1.0	-42.75	279.40	2.32	-40.43
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787204	0	27	-1.0	-50.19	265.87	0.56	-49.63
CC(=O)OCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787205	0	29	-1.0	-45.14	284.11	1.30	-43.84
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC(=O)C1	REAL250004787206	0	29	-1.0	-40.42	270.71	1.02	-39.40
CCCC(CC)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787207	0	35	-1.0	-43.22	301.59	2.91	-40.31
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C(F)(F)C12CC2	REAL250004787208	0	25	-1.0	-43.72	261.59	1.95	-41.77
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004787209	0	27	-1.0	-45.23	267.77	-0.58	-45.81
O=C(C=CC1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787210	0	25	-1.0	-44.88	251.17	1.74	-43.14
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787211	0	26	-1.0	-44.54	257.03	-3.11	-47.65
CC1=CNC(CCC(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004787212	0	30	-1.0	-45.31	288.32	0.61	-44.70
CN1N=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C1F	REAL250004787213	0	24	-1.0	-45.80	253.56	-0.45	-46.25
CC1(C)C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1(F)F	REAL250004787214	0	27	-1.0	-42.14	262.67	1.57	-40.57
O=C([N-]S(=O)(=O)CC(F)(F)F)C(F)CC1CC1	REAL250004787215	0	27	-1.0	-42.04	265.48	1.92	-40.12
O=C([N-]S(=O)(=O)CC(F)(F)F)C1COC(=O)N1	REAL250004787216	0	23	-1.0	-43.66	237.99	-3.84	-47.50
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1COC(=O)N1	REAL250004787217	0	23	-1.0	-43.65	238.02	-3.85	-47.50
CCC(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004787218	0	33	-1.0	-42.26	291.08	2.93	-39.33
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787219	0	28	-1.0	-46.08	266.96	2.45	-43.63
O=C(CCOC1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787220	0	28	-1.0	-40.97	271.50	0.36	-40.61
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787221	0	26	-1.0	-44.91	267.91	1.35	-43.56
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004787222	0	26	-1.0	-41.82	263.67	-2.28	-44.10
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC(F)C1	REAL250004787223	0	27	-1.0	-50.17	255.80	1.42	-48.75
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004787224	0	33	-1.0	-45.48	288.26	2.56	-42.92
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)=CO1	REAL250004787225	0	30	-1.0	-48.97	291.00	2.06	-46.91
O=C([N-]S(=O)(=O)CC(F)(F)F)C12CCCC1CCC2	REAL250004787226	0	34	-1.0	-47.27	289.16	3.01	-44.26
CCSC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787227	0	27	-1.0	-45.22	268.58	1.44	-43.78
O=C(CC1COCCO1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787228	0	29	-1.0	-46.88	270.61	-0.56	-47.44
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004787229	0	33	-1.0	-44.29	289.75	2.56	-41.73
CC(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C(F)F	REAL250004787230	0	26	-1.0	-41.01	254.78	1.10	-39.91
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C(C)C=N1	REAL250004787231	0	29	-1.0	-43.29	276.19	1.39	-41.90
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=NC(C)=N1	REAL250004787232	0	28	-1.0	-45.43	277.60	0.41	-45.02
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=NS1	REAL250004787233	0	23	-1.0	-40.50	246.38	0.32	-40.18
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787234	0	26	-1.0	-46.25	267.77	-0.31	-46.56
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787235	0	27	-1.0	-46.59	273.04	0.09	-46.50
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004787236	0	25	-1.0	-60.06	267.82	0.20	-59.86
CCN1C=NC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004787237	0	26	-1.0	-56.24	263.40	1.09	-55.15
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787238	0	25	-1.0	-44.39	263.34	0.70	-43.69
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787239	0	29	-1.0	-42.02	272.28	1.64	-40.38
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787240	0	24	-1.0	-41.00	256.94	1.41	-39.59
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787241	0	33	-1.0	-43.85	289.75	2.81	-41.04
O=C(CCCC1CCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787242	0	33	-1.0	-42.89	296.83	3.18	-39.71
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004787243	0	33	0.0	-50.52	286.73	1.87	-48.65
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004787243	1	33	0.0	-50.54	286.72	1.88	-48.66
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787244	0	30	-1.0	-39.97	284.32	2.61	-37.36
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787245	0	33	-1.0	-41.02	287.95	2.44	-38.58
CCC(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)OC	REAL250004787246	0	30	-1.0	-43.97	274.84	0.59	-43.38
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC2CCC(C2)C1	REAL250004787247	0	34	-1.0	-44.83	285.30	2.88	-41.95
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787248	0	29	-1.0	-38.76	271.16	0.97	-37.79
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787249	0	30	-1.0	-44.97	277.98	2.33	-42.64
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004787250	0	29	-1.0	-49.65	276.72	1.28	-48.37
CC12CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)(C1)CO2	REAL250004787251	0	29	-1.0	-42.81	271.55	-0.01	-42.82
O=C([N-]S(=O)(=O)CC(F)(F)F)C12CC(C1)CO2	REAL250004787252	0	26	-1.0	-46.37	249.74	-0.50	-46.87
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1CC=CCC1	REAL250004787253	0	28	-1.0	-43.55	259.62	1.99	-41.56
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787254	0	26	-1.0	-43.89	256.25	0.69	-43.20
C#CCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCC1	REAL250004787255	0	32	-1.0	-46.72	291.04	3.57	-43.15
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(N2C=NC=N2)CC1	REAL250004787256	0	27	-1.0	-41.24	269.29	2.62	-38.62
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004787257	0	33	-1.0	-44.39	294.09	2.79	-41.60
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=NNC1=O	REAL250004787258	0	26	-1.0	-39.93	263.74	-2.00	-41.93
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787259	0	25	-1.0	-42.64	255.25	0.54	-42.10
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787260	0	27	-1.0	-37.21	263.07	0.95	-36.26
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787261	0	28	-1.0	-46.02	275.55	3.04	-42.98
CC12CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)(C1)OC2	REAL250004787262	0	29	-1.0	-45.94	271.52	0.03	-45.91
CC1(F)CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004787263	0	27	-1.0	-44.52	258.60	1.48	-43.04
CCSCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787264	0	24	-1.0	-44.39	250.13	0.87	-43.52
CN1C=NC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1=O	REAL250004787265	0	26	-1.0	-58.10	261.39	0.78	-57.32
CC1CCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004787266	0	28	-1.0	-47.80	262.99	0.80	-47.00
O=C([N-]S(=O)(=O)CC(F)(F)F)C12COC(C=CC1)C2	REAL250004787267	0	30	-1.0	-43.24	272.66	0.41	-42.83
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004787268	0	26	-1.0	-49.10	270.49	3.14	-45.96
O=C([N-]S(=O)(=O)CC(F)(F)F)C12CCC(CO1)C2	REAL250004787269	0	29	-1.0	-46.97	265.96	0.07	-46.90
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC2(CC2F)C1	REAL250004787270	0	28	-1.0	-44.23	271.06	2.28	-41.95
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787271	0	28	-1.0	-40.54	271.51	1.69	-38.85
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787272	0	31	-1.0	-43.51	277.47	2.70	-40.81
CC1=CCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004787273	0	31	-1.0	-43.66	280.54	2.61	-41.05
CC[C@H](CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)C	REAL250004787274	0	35	-1.0	-42.95	293.97	2.53	-40.42
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787275	0	28	-1.0	-44.41	259.38	2.22	-42.19
C#CCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCOC1	REAL250004787276	0	30	-1.0	-43.16	280.62	0.93	-42.23
O=C(C=CC1CCCO1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787277	0	29	-1.0	-46.55	275.77	0.42	-46.13
CCC=CC=CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787278	0	28	-1.0	-45.22	275.45	2.36	-42.86
O=C(CC1CC=CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787279	0	28	-1.0	-43.44	261.65	2.06	-41.38
O=C(CCCCCF)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787280	0	29	-1.0	-43.92	276.69	2.02	-41.90
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC(=O)CO1	REAL250004787281	0	24	-1.0	-45.06	244.48	-0.92	-45.98
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787282	0	25	-1.0	-46.46	256.49	-1.04	-47.50
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787283	0	26	-1.0	-45.50	259.99	-1.15	-46.65
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@]12C[C@H]1[C@H](F)C2	REAL250004787284	0	25	-1.0	-47.83	251.18	1.64	-46.19
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=NC=C(F)C=N1	REAL250004787285	0	22	-1.0	-46.76	241.14	-0.69	-47.45
CC1=NN(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)N=N1	REAL250004787286	0	25	-1.0	-46.25	257.92	-1.42	-47.67
CCN1N=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C1C	REAL250004787287	0	30	-1.0	-54.00	288.23	0.96	-53.04
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787288	0	31	-1.0	-43.89	277.50	2.84	-41.05
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787289	0	31	-1.0	-48.90	289.75	3.53	-45.37
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CCCOC1	REAL250004787290	0	26	-1.0	-45.15	250.30	-0.26	-45.41
O=C(CC1CC2(CCC2)C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787291	0	34	-1.0	-43.90	302.29	3.46	-40.44
C=CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004787292	0	28	-1.0	-45.67	260.64	2.14	-43.53
O=C([N-]S(=O)(=O)CC(F)(F)F)C12CCC(C1)OC2	REAL250004787293	0	29	-1.0	-43.54	265.65	-0.04	-43.58
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[C@H]12	REAL250004787294	0	28	-1.0	-45.96	264.23	2.15	-43.81
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787295	0	27	-1.0	-44.13	270.58	1.31	-42.82
O=C([N-]S(=O)(=O)CC(F)(F)F)C1COC(=O)O1	REAL250004787296	0	22	-1.0	-45.53	234.21	-0.13	-45.66
CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CCOC1	REAL250004787297	0	31	-1.0	-41.51	278.19	0.16	-41.35
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004787298	0	28	-1.0	-45.05	254.70	1.96	-43.09
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004787299	0	26	-1.0	-50.03	260.57	0.72	-49.31
CC1CCOC1CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787300	0	31	-1.0	-47.78	282.24	1.09	-46.69
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=NN1C	REAL250004787301	0	27	-1.0	-53.67	266.42	0.09	-53.58
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C2	REAL250004787302	0	32	-1.0	-43.63	294.75	3.22	-40.41
O=C(CC12CCC(CC1)C2)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787303	0	34	-1.0	-44.31	289.16	3.05	-41.26
CCCOCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787304	0	33	-1.0	-44.43	304.13	1.15	-43.28
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[C@@H]12	REAL250004787305	0	29	-1.0	-49.75	277.96	0.53	-49.22
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=C(C2CC2)C=CO1	REAL250004787306	0	28	-1.0	-49.35	273.34	1.96	-47.39
CC1(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCO1	REAL250004787307	0	31	-1.0	-43.78	272.84	1.12	-42.66
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C2C3CC1C(=O)C32	REAL250004787308	0	28	-1.0	-53.41	267.17	1.63	-51.78
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787309	0	31	-1.0	-43.69	285.88	3.00	-40.69
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004787310	0	30	-1.0	-45.66	288.54	0.64	-45.02
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787311	0	35	-1.0	-43.68	301.15	2.77	-40.91
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004787312	0	34	-1.0	-45.57	304.02	3.36	-42.21
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCC12CCC2	REAL250004787313	0	34	-1.0	-46.11	293.23	3.06	-43.05
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1CC1(F)F	REAL250004787314	0	21	-1.0	-42.52	229.12	0.49	-42.03
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1CC1(F)F	REAL250004787315	0	21	-1.0	-42.54	229.12	0.49	-42.05
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[C@@H]12	REAL250004787316	0	28	-1.0	-46.63	265.54	2.19	-44.44
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1CCC(=O)O1	REAL250004787317	0	24	-1.0	-50.84	243.94	0.70	-50.14
O=C([N-]S(=O)(=O)CC(F)(F)F)C(F)C1CCC1	REAL250004787318	0	27	-1.0	-42.53	258.04	1.61	-40.92
O=C([N-]S(=O)(=O)CC(F)(F)F)C(F)C1CCOC1	REAL250004787319	0	28	-1.0	-40.44	262.55	-0.41	-40.85
O=C([N-]S(=O)(=O)CC(F)(F)F)C12CC(C1)OC2	REAL250004787320	0	26	-1.0	-42.80	249.88	-0.66	-43.46
COC1=CN=NC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004787321	0	26	-1.0	-46.82	263.88	-1.77	-48.59
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)[C@H]1C	REAL250004787322	0	27	-1.0	-45.55	257.00	1.65	-43.90
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787323	0	27	-1.0	-42.80	269.60	1.88	-40.92
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787324	0	28	-1.0	-44.03	256.29	-0.51	-44.54
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC=C2CCC2=C1	REAL250004787325	0	28	-1.0	-49.59	270.77	3.30	-46.29
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1C[C@@H]1C(F)F	REAL250004787326	0	24	-1.0	-49.50	239.28	1.16	-48.34
N#CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC(=O)C1	REAL250004787327	0	24	-1.0	-36.91	254.45	0.09	-36.82
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787328	0	30	-1.0	-45.13	281.62	1.62	-43.51
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787329	0	29	-1.0	-46.53	272.18	1.26	-45.27
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC(C2CCC2)C1	REAL250004787330	0	34	-1.0	-45.41	300.62	3.49	-41.92
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=CCCC1	REAL250004787331	0	31	-1.0	-44.96	275.83	2.40	-42.56
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(C2CCC2)CC1	REAL250004787332	0	31	-1.0	-46.59	278.25	2.83	-43.76
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787333	0	29	-1.0	-42.45	271.11	1.64	-40.81
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787334	0	23	-1.0	-48.86	240.58	1.41	-47.45
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787335	0	31	-1.0	-40.49	282.72	-1.71	-42.20
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004787336	0	33	0.0	-52.92	290.73	2.01	-50.91
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787337	0	29	-1.0	-43.61	269.44	1.35	-42.26
N#CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC2CC2C1	REAL250004787338	0	29	-1.0	-40.07	278.72	2.24	-37.83
C#CCOCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787339	0	23	-1.0	-47.87	245.96	0.30	-47.57
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787340	0	23	-1.0	-46.14	238.98	1.45	-44.69
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1CC(=O)N1	REAL250004787341	0	22	-1.0	-43.19	230.56	-3.73	-46.92
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=COC(Cl)=C1	REAL250004787342	0	21	-1.0	-43.32	243.03	0.47	-42.85
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C2C3CC1CC32	REAL250004787343	0	29	-1.0	-46.20	263.18	2.48	-43.72
O=C(C=CC1CCC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004787344	0	28	-1.0	-44.83	267.61	2.27	-42.56
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CN1C	REAL250004787345	0	28	-1.0	-54.31	271.59	1.95	-52.36
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004787346	0	23	-1.0	-44.59	242.36	-2.70	-47.29
CCCCCCOCC(=O)[N-]S(=O)(=O)CCC	REAL250004787347	0	39	-1.0	-50.28	330.40	3.21	-47.07
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)S1	REAL250004787348	0	28	-1.0	-49.46	276.40	-1.95	-51.41
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2ON=C(CC)C2=C1	REAL250004787349	0	34	-1.0	-43.77	307.37	0.42	-43.35
CCCS(=O)(=O)[N-]C(=O)C(CC)OC1=CC=CC=C1C	REAL250004787350	0	40	-1.0	-53.19	331.55	4.53	-48.66
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(CC)C=C1	REAL250004787351	0	39	-1.0	-47.91	334.13	5.08	-42.83
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004787352	0	24	-1.0	-46.99	246.94	0.76	-46.23
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(S(C)=O)C=C1	REAL250004787353	0	32	-1.0	-59.83	299.65	0.85	-58.98
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCCOC2=C1	REAL250004787354	0	36	-1.0	-52.82	310.24	2.22	-50.60
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC(F)=CC=C2O1	REAL250004787355	0	33	-1.0	-49.16	301.21	3.24	-45.92
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC(F)=C2O1	REAL250004787356	0	33	-1.0	-54.96	301.14	3.24	-51.72
CCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004787357	0	31	-1.0	-54.29	283.47	1.18	-53.11
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=N2)C=C1	REAL250004787358	0	34	-1.0	-53.75	305.74	3.46	-50.29
CCCS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004787359	0	30	-1.0	-46.94	281.22	2.56	-44.38
CCCS(=O)(=O)[N-]C(=O)CCN1C(C)=CSC1=O	REAL250004787360	0	33	-1.0	-51.39	303.69	1.33	-50.06
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004787361	0	27	-1.0	-46.03	260.15	2.37	-43.66
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)COC2=C1	REAL250004787362	0	33	-1.0	-51.51	298.12	-0.49	-52.00
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCC(=O)NC2=C1	REAL250004787363	0	33	-1.0	-50.79	298.17	-0.51	-51.30
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(F)=C1	REAL250004787364	0	31	-1.0	-51.35	283.09	1.64	-49.71
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004787365	0	30	-1.0	-52.85	278.74	2.51	-50.34
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004787366	0	31	-1.0	-52.18	284.32	2.35	-49.83
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004787367	0	33	-1.0	-59.86	296.67	-1.68	-61.54
CCCS(=O)(=O)[N-]C(=O)COC1=C(C)C=C(C)C=C1C	REAL250004787368	0	40	-1.0	-52.82	341.97	4.75	-48.07
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004787369	0	28	-1.0	-50.93	268.30	2.64	-48.29
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004787370	0	30	-1.0	-47.72	276.25	2.90	-44.82
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004787371	0	30	-1.0	-49.51	283.75	3.26	-46.25
CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(CC)=C1	REAL250004787372	0	37	-1.0	-52.01	321.65	4.06	-47.95
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCOC2=C1	REAL250004787373	0	36	-1.0	-51.67	314.35	1.99	-49.68
CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1	REAL250004787374	0	34	-1.0	-51.61	300.16	3.30	-48.31
CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004787375	0	27	-1.0	-44.99	260.29	2.38	-42.61
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC	REAL250004787376	0	34	-1.0	-53.05	298.16	2.19	-50.86
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C([N+](=O)[O-])=C1	REAL250004787377	0	32	-1.0	-53.32	291.62	3.43	-49.89
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(OC)C=C1	REAL250004787378	0	37	-1.0	-48.09	320.74	2.94	-45.15
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004787379	0	34	-1.0	-62.16	301.59	3.85	-58.31
CCCS(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004787380	0	29	-1.0	-55.34	273.72	0.19	-55.15
CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004787381	0	30	-1.0	-51.71	278.63	2.66	-49.05
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(CC)C=C1	REAL250004787382	0	37	-1.0	-51.02	322.65	4.78	-46.24
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004787383	0	33	-1.0	-49.30	291.25	3.51	-45.79
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC(C)=CC=C1OC	REAL250004787384	0	38	-1.0	-56.43	329.52	3.38	-53.05
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C(F)=C1	REAL250004787385	0	34	-1.0	-49.22	305.57	2.20	-47.02
CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(C)=C1	REAL250004787386	0	37	-1.0	-52.98	317.80	3.89	-49.09
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004787387	0	32	-1.0	-52.73	295.61	2.44	-50.29
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004787388	0	30	-1.0	-49.59	274.16	2.96	-46.63
CCCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=C2)=NN1	REAL250004787389	0	34	-1.0	-47.80	308.26	2.12	-45.68
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(OC)=C1	REAL250004787390	0	34	-1.0	-52.86	296.99	2.28	-50.58
CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1F	REAL250004787391	0	27	-1.0	-52.16	268.74	2.81	-49.35
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC)C=C1	REAL250004787392	0	39	-1.0	-52.35	333.34	5.25	-47.10
CCCS(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004787393	0	32	-1.0	-53.81	294.75	0.57	-53.24
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC)C2=CC=CC=C12	REAL250004787394	0	37	-1.0	-61.86	323.58	4.77	-57.09
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004787395	0	30	-1.0	-47.33	274.56	-1.03	-48.36
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CN1C	REAL250004787396	0	33	-1.0	-49.98	294.43	2.55	-47.43
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C2CC2C)O1	REAL250004787397	0	38	-1.0	-52.38	332.52	4.48	-47.90
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004787398	0	27	-1.0	-52.61	260.00	2.72	-49.89
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=CC=CC=C21	REAL250004787399	0	36	-1.0	-52.48	312.53	4.96	-47.52
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004787400	0	27	-1.0	-47.43	264.18	2.77	-44.66
CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CS1	REAL250004787401	0	32	-1.0	-48.52	302.35	2.55	-45.97
CCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004787402	0	32	-1.0	-57.47	289.57	2.50	-54.97
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004787403	0	39	-1.0	-52.48	323.58	4.57	-47.91
CCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004787404	0	29	-1.0	-43.48	275.64	2.92	-40.56
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C=C1	REAL250004787405	0	30	-1.0	-46.35	286.15	3.25	-43.10
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004787406	0	27	-1.0	-50.57	264.20	2.76	-47.81
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004787407	0	30	-1.0	-50.60	286.50	3.26	-47.34
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C([N+](=O)[O-])C=C1	REAL250004787408	0	33	-1.0	-47.28	307.94	4.01	-43.27
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004787409	0	31	-1.0	-51.39	276.87	1.56	-49.83
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1Cl	REAL250004787410	0	27	-1.0	-46.70	276.71	3.23	-43.47
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(Cl)=C1	REAL250004787411	0	27	-1.0	-45.97	279.34	3.21	-42.76
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004787412	0	34	-1.0	-59.65	303.75	1.15	-58.50
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004787413	0	33	-1.0	-48.23	291.24	3.64	-44.59
CCCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004787414	0	34	-1.0	-53.85	301.75	2.89	-50.96
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004787415	0	36	-1.0	-52.42	307.62	4.16	-48.26
CCCS(=O)(=O)[N-]C(=O)CC12CC3CC(CC(C3)C1)C2	REAL250004787416	0	44	-1.0	-49.10	324.78	4.65	-44.45
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004787417	0	33	-1.0	-45.70	297.66	3.70	-42.00
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1F	REAL250004787418	0	31	-1.0	-55.38	281.41	1.61	-53.77
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004787419	0	30	-1.0	-53.30	285.65	3.59	-49.71
CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C(C)C)C=C1	REAL250004787420	0	40	-1.0	-51.14	338.96	4.55	-46.59
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(NC(C)=O)C=C1	REAL250004787421	0	37	-1.0	-54.42	325.93	1.72	-52.70
CCCS(=O)(=O)[N-]C(=O)C1=CN2C=CC(C)=CC2=N1	REAL250004787422	0	33	-1.0	-60.70	297.46	3.22	-57.48
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL250004787423	0	35	-1.0	-50.01	308.19	5.03	-44.98
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(COC)=C1	REAL250004787424	0	34	-1.0	-55.02	302.53	1.97	-53.05
CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2S1	REAL250004787425	0	32	-1.0	-50.68	292.79	3.67	-47.01
CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(C)C=C2S1	REAL250004787426	0	35	-1.0	-50.46	314.24	4.34	-46.12
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N2N=C(C)C=C2N=C1	REAL250004787427	0	35	-1.0	-46.45	312.34	2.02	-44.43
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004787428	0	28	-1.0	-49.80	271.06	1.07	-48.73
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004787429	0	35	-1.0	-51.31	307.21	1.44	-49.87
CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004787430	0	28	-1.0	-50.43	268.60	2.62	-47.81
CCCS(=O)(=O)[N-]C(=O)C1C(C=C(C)C)C1(C)C	REAL250004787431	0	40	-1.0	-50.06	331.32	4.30	-45.76
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(OC)=C1	REAL250004787432	0	37	-1.0	-49.62	320.75	2.94	-46.68
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004787433	0	36	-1.0	-48.31	312.65	4.30	-44.01
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004787434	0	31	-1.0	-55.52	276.94	1.54	-53.98
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1	REAL250004787435	0	34	-1.0	-48.99	299.35	2.13	-46.86
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004787436	0	30	-1.0	-51.12	273.49	0.93	-50.19
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004787437	0	28	-1.0	-46.83	268.27	2.65	-44.18
CCCS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1Cl	REAL250004787438	0	30	-1.0	-51.26	289.20	3.28	-47.98
CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1Cl	REAL250004787439	0	27	-1.0	-48.13	276.72	3.23	-44.90
CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC(Cl)=C1	REAL250004787440	0	27	-1.0	-45.28	280.92	3.26	-42.02
CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC(OC)=C1	REAL250004787441	0	35	-1.0	-55.05	306.40	0.86	-54.19
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004787442	0	33	-1.0	-52.26	284.90	3.53	-48.73
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004787443	0	33	-1.0	-54.27	290.27	3.57	-50.70
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1	REAL250004787444	0	30	-1.0	-45.82	286.57	3.35	-42.47
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)C=C1	REAL250004787445	0	34	-1.0	-51.36	298.73	2.50	-48.86
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004787446	0	30	-1.0	-45.92	276.25	2.90	-43.02
CCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL250004787447	0	32	-1.0	-43.96	291.61	3.43	-40.53
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004787448	0	27	-1.0	-50.49	258.41	2.37	-48.12
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1OC	REAL250004787449	0	37	-1.0	-52.31	319.56	2.99	-49.32
CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C(C)=O)=C1	REAL250004787450	0	36	-1.0	-60.19	319.25	3.02	-57.17
CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C(C)C	REAL250004787451	0	40	-1.0	-53.04	337.37	4.59	-48.45
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(C)=C1	REAL250004787452	0	36	-1.0	-50.32	308.26	4.03	-46.29
CCCS(=O)(=O)[N-]C(=O)COC1=C(C)C=CC=C1C	REAL250004787453	0	37	-1.0	-53.10	320.51	4.09	-49.01
CCCS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CO1	REAL250004787454	0	34	-1.0	-54.05	310.55	-0.70	-54.75
CCCS(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004787455	0	30	-1.0	-55.35	281.68	3.49	-51.86
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C#N	REAL250004787456	0	32	-1.0	-58.30	298.60	3.57	-54.73
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)C=C1C	REAL250004787457	0	39	-1.0	-48.38	327.99	4.78	-43.60
CCCS(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1C	REAL250004787458	0	39	-1.0	-50.46	332.10	2.36	-48.10
CCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1C	REAL250004787459	0	36	-1.0	-52.88	311.73	1.62	-51.26
CCCS(=O)(=O)[N-]C(=O)CNC(=O)NC1=CC=CC=C1	REAL250004787460	0	36	-1.0	-46.77	318.94	-0.12	-46.89
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCCC2=C1	REAL250004787461	0	36	-1.0	-51.50	315.65	3.21	-48.29
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC2=CC=CC=C2O1	REAL250004787462	0	34	-1.0	-51.87	309.99	3.93	-47.94
CCCS(=O)(=O)[N-]C(=O)CCN1N=C(C)C=C1C	REAL250004787463	0	36	-1.0	-48.34	314.78	1.89	-46.45
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1Cl	REAL250004787464	0	33	-1.0	-49.72	303.92	4.01	-45.71
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL250004787465	0	35	-1.0	-48.46	313.90	1.98	-46.48
CCCS(=O)(=O)[N-]C(=O)CCCNC(=O)C(C)(C)C	REAL250004787466	0	42	-1.0	-48.89	350.86	1.01	-47.88
CCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C(C)(C)C	REAL250004787467	0	39	-1.0	-46.06	327.79	0.42	-45.64
CCCS(=O)(=O)[N-]C(=O)CCNC(=O)C(C)(C)C	REAL250004787468	0	39	-1.0	-54.25	329.37	0.22	-54.03
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)N=C1	REAL250004787469	0	29	-1.0	-43.31	282.13	1.49	-41.82
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250004787470	0	29	-1.0	-47.46	282.18	1.32	-46.14
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)S1	REAL250004787471	0	30	-1.0	-47.36	295.67	1.98	-45.38
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CCC)=C1	REAL250004787472	0	33	-1.0	-46.50	293.48	0.65	-45.85
CCCS(=O)(=O)[N-]C(=O)C1=CC(SC)=CC=C1C	REAL250004787473	0	34	-1.0	-52.32	303.65	3.88	-48.44
CCCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)C=C(C)N2N=C1	REAL250004787474	0	35	-1.0	-67.05	314.22	2.28	-64.77
CCCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004787475	0	29	-1.0	-65.29	271.17	1.09	-64.20
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(OC)=C1	REAL250004787476	0	35	-1.0	-52.73	306.08	1.47	-51.26
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1	REAL250004787477	0	33	-1.0	-52.73	290.35	3.69	-49.04
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(Cl)=C1	REAL250004787478	0	31	-1.0	-49.53	296.50	3.86	-45.67
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(OC)=C1	REAL250004787479	0	35	-1.0	-52.39	309.24	2.64	-49.75
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1[N+](=O)[O-]	REAL250004787480	0	33	-1.0	-61.79	302.77	3.83	-57.96
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004787481	0	33	-1.0	-51.99	284.89	3.54	-48.45
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004787482	0	30	-1.0	-52.07	275.26	2.87	-49.20
CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C	REAL250004787483	0	34	-1.0	-51.97	298.84	3.34	-48.63
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1=O	REAL250004787484	0	32	-1.0	-58.69	294.75	3.73	-54.96
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004787485	0	33	-1.0	-54.49	285.84	3.45	-51.04
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1C	REAL250004787486	0	32	-1.0	-49.09	285.70	3.37	-45.72
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1[N+](=O)[O-]	REAL250004787487	0	32	-1.0	-58.16	290.52	3.16	-55.00
CCCS(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004787488	0	30	-1.0	-47.03	283.49	1.52	-45.51
CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1	REAL250004787489	0	34	-1.0	-52.57	296.40	3.22	-49.35
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=C1	REAL250004787490	0	34	-1.0	-51.08	299.35	2.13	-48.95
CCCS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004787491	0	39	-1.0	-47.79	312.02	3.81	-43.98
CCCS(=O)(=O)[N-]C(=O)CSC1=CC=C(F)C=C1	REAL250004787492	0	31	-1.0	-45.93	294.76	3.37	-42.56
CCCS(=O)(=O)[N-]C(=O)C1=CSC2=C1CCCC2	REAL250004787493	0	34	-1.0	-53.89	298.25	3.71	-50.18
CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004787494	0	33	-1.0	-48.77	302.97	3.51	-45.26
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(CC)S1	REAL250004787495	0	33	-1.0	-52.55	300.28	3.30	-49.25
CCCS(=O)(=O)[N-]C(=O)CSC1=CC=C(C)C=C1	REAL250004787496	0	34	-1.0	-48.96	309.77	3.98	-44.98
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(C)=C(C)C2=C1	REAL250004787497	0	37	-1.0	-58.02	320.14	3.47	-54.55
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004787498	0	33	-1.0	-51.96	293.23	2.74	-49.22
CCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=C(C)S1	REAL250004787499	0	33	-1.0	-52.94	299.29	3.24	-49.70
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004787500	0	29	-1.0	-49.80	272.57	0.60	-49.20
CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(Cl)=C1	REAL250004787501	0	31	-1.0	-50.34	295.49	3.14	-47.20
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(N(C)C)C=C1	REAL250004787502	0	39	-1.0	-53.41	330.60	3.74	-49.67
CCCS(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004787503	0	33	-1.0	-58.26	296.58	0.28	-57.98
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)S1	REAL250004787504	0	29	-1.0	-48.93	283.20	1.79	-47.14
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004787505	0	27	-1.0	-50.70	268.74	2.82	-47.88
CCCS(=O)(=O)[N-]C(=O)C1CCCN(C(N)=O)C1	REAL250004787506	0	36	-1.0	-54.91	299.70	-1.38	-56.29
CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(C#N)C=C1	REAL250004787507	0	35	-1.0	-49.56	317.19	3.62	-45.94
CCCS(=O)(=O)[N-]C(=O)CCN1C=CC2=CC=CC=C21	REAL250004787508	0	37	-1.0	-46.91	324.05	4.82	-42.09
CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(F)C=C1	REAL250004787509	0	34	-1.0	-49.07	302.80	3.28	-45.79
CCCCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCC)C=C1	REAL250004787510	0	40	-1.0	-50.89	341.72	4.08	-46.81
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004787511	0	32	-1.0	-44.93	298.06	3.50	-41.43
CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(OC)C=C1	REAL250004787512	0	35	-1.0	-51.06	308.26	1.91	-49.15
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004787513	0	34	-1.0	-51.77	297.31	3.87	-47.90
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1OCC	REAL250004787514	0	38	-1.0	-56.81	329.98	3.64	-53.17
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(C)C)=C1	REAL250004787515	0	40	-1.0	-55.11	340.40	3.96	-51.15
CCCS(=O)(=O)[N-]C(=O)CCC1=CNC2=CC=CC=C12	REAL250004787516	0	37	-1.0	-52.12	323.15	3.69	-48.43
CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=C(C)C=C1	REAL250004787517	0	38	-1.0	-48.38	332.87	4.14	-44.24
CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C)=C1	REAL250004787518	0	34	-1.0	-52.10	300.16	3.30	-48.80
CCCS(=O)(=O)[N-]C(=O)COC1=CC(C)=CC(C)=C1	REAL250004787519	0	37	-1.0	-52.38	321.58	3.95	-48.43
CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1OC	REAL250004787520	0	35	-1.0	-57.27	308.01	2.38	-54.89
CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C(C)=C1	REAL250004787521	0	37	-1.0	-52.42	317.16	3.84	-48.58
CCCS(=O)(=O)[N-]C(=O)CCOC1=CC=C(C)C=C1	REAL250004787522	0	37	-1.0	-47.22	321.12	3.13	-44.09
CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(CC)C=C1	REAL250004787523	0	37	-1.0	-51.30	321.65	4.06	-47.24
CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C#N	REAL250004787524	0	32	-1.0	-59.20	298.99	3.02	-56.18
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CSC)C=C1	REAL250004787525	0	34	-1.0	-52.95	313.58	4.14	-48.81
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004787526	0	32	-1.0	-63.18	295.77	2.41	-60.77
CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004787527	0	31	-1.0	-48.36	285.17	2.68	-45.68
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=NN2CC	REAL250004787528	0	35	-1.0	-53.94	313.21	1.58	-52.36
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004787529	0	24	-1.0	-46.50	255.66	1.80	-44.70
CCCS(=O)(=O)[N-]C(=O)CCCOC1=CC=C(C)C=C1	REAL250004787530	0	40	-1.0	-50.45	342.61	3.90	-46.55
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004787531	0	34	-1.0	-51.42	301.18	4.01	-47.41
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C(C)=C1	REAL250004787532	0	40	-1.0	-58.48	323.84	3.87	-54.61
CCCS(=O)(=O)[N-]C(=O)C1CCN(C(C)=O)CC1	REAL250004787533	0	37	-1.0	-54.02	307.33	1.23	-52.79
CCCS(=O)(=O)[N-]C(=O)CCCN1C(=O)CNC1=O	REAL250004787534	0	35	-1.0	-57.98	312.74	-1.44	-59.42
CCCS(=O)(=O)[N-]C(=O)C1=CN2C(=N1)C=CC=C2C	REAL250004787535	0	33	-1.0	-61.48	296.78	3.07	-58.41
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004787536	0	33	-1.0	-49.29	286.60	3.31	-45.98
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004787537	0	33	-1.0	-68.92	296.49	-1.66	-70.58
CCCS(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004787538	0	30	-1.0	-58.26	274.02	1.45	-56.81
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCCCC2=C1	REAL250004787539	0	40	-1.0	-50.38	332.54	5.32	-45.06
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004787540	0	34	-1.0	-54.58	293.02	4.15	-50.43
CCCS(=O)(=O)[N-]C(=O)CCC1=C(C)ON=C1C	REAL250004787541	0	35	-1.0	-46.29	308.37	2.40	-43.89
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)C=C1	REAL250004787542	0	34	-1.0	-52.88	302.52	1.98	-50.90
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004787543	0	31	-1.0	-54.09	281.95	-0.96	-55.05
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCCC2=C1	REAL250004787544	0	37	-1.0	-50.66	315.36	4.74	-45.92
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004787545	0	33	-1.0	-51.01	296.80	3.67	-47.34
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(C)C)C=C1	REAL250004787546	0	40	-1.0	-50.81	339.91	5.26	-45.55
CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1C	REAL250004787547	0	37	-1.0	-51.77	320.24	4.00	-47.77
CCCC1=C(C)SC(C(=O)[N-]S(=O)(=O)CCC)=C1	REAL250004787548	0	36	-1.0	-52.71	320.79	4.01	-48.70
CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=C(Cl)N1C	REAL250004787549	0	28	-1.0	-44.87	284.32	2.96	-41.91
CCCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004787550	0	37	-1.0	-50.51	303.85	5.04	-45.47
CCCS(=O)(=O)[N-]C(=O)C1=CSC(NC(C)=O)=N1	REAL250004787551	0	30	-1.0	-56.59	289.85	-0.87	-57.46
CCCS(=O)(=O)[N-]C(=O)C1=CSC([N-]C(C)=O)=N1	REAL250004787551	1	29	-2.0	-105.51	286.55	-1.98	-107.49
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)C)C=C1	REAL250004787552	0	37	-1.0	-51.05	316.64	3.12	-47.93
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004787553	0	30	-1.0	-53.28	276.94	2.53	-50.75
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(C)C)C=C1	REAL250004787554	0	40	-1.0	-50.76	340.33	3.98	-46.78
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004787555	0	37	-1.0	-54.33	310.17	4.74	-49.59
CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004787556	0	36	-1.0	-47.67	304.68	4.04	-43.63
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C=C1	REAL250004787557	0	31	-1.0	-52.20	286.62	1.84	-50.36
CCCS(=O)(=O)[N-]C(=O)COC1=CC=C2CCCC2=C1	REAL250004787558	0	38	-1.0	-52.57	324.32	4.53	-48.04
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)S1	REAL250004787559	0	34	-1.0	-53.00	302.26	3.80	-49.20
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004787560	0	31	-1.0	-53.21	284.54	3.19	-50.02
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC=C2O1	REAL250004787561	0	33	-1.0	-53.97	294.70	3.17	-50.80
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)C=C1	REAL250004787562	0	33	-1.0	-48.51	302.22	2.92	-45.59
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OCC)C=C1	REAL250004787563	0	37	-1.0	-48.71	321.20	3.05	-45.66
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004787564	0	34	-1.0	-51.35	301.17	4.02	-47.33
CCCS(=O)(=O)[N-]C(=O)CCC1=NC2=CC=CC=C2O1	REAL250004787565	0	35	-1.0	-50.53	313.57	0.60	-49.93
CCCS(=O)(=O)[N-]C(=O)CN1CCCS1(=O)=O	REAL250004787566	0	32	-1.0	-60.92	292.43	-2.35	-63.27
CCCS(=O)(=O)[N-]C(=O)CC1=CN2C=CC=CC2=N1	REAL250004787567	0	33	-1.0	-63.58	295.95	3.43	-60.15
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004787568	0	31	-1.0	-63.73	281.97	-0.96	-64.69
CCCS(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004787569	0	34	-1.0	-48.77	288.54	0.39	-48.38
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCC)C=C1	REAL250004787570	0	35	-1.0	-50.82	311.63	3.08	-47.74
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC	REAL250004787571	0	35	-1.0	-59.69	309.55	4.15	-55.54
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004787572	0	30	-1.0	-46.60	272.28	1.02	-45.58
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1COC	REAL250004787573	0	34	-1.0	-51.19	295.34	2.11	-49.08
CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)N=C1	REAL250004787574	0	33	-1.0	-52.53	289.75	1.12	-51.41
CCCC1=C(C(=O)[N-]S(=O)(=O)CCC)C=NN1C	REAL250004787575	0	36	-1.0	-53.00	311.24	1.90	-51.10
CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)N(C)N=C1	REAL250004787576	0	30	-1.0	-48.78	280.86	0.66	-48.12
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1CC	REAL250004787577	0	39	-1.0	-49.31	330.43	3.12	-46.19
CCCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250004787578	0	34	-1.0	-59.34	307.08	3.28	-56.06
CCCS(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004787579	0	29	-1.0	-49.19	280.23	0.99	-48.20
CCCS(=O)(=O)[N-]C(=O)C1=C2NC(C)=C(C)C2=CC=C1	REAL250004787580	0	37	-1.0	-54.77	317.96	3.60	-51.17
CCCS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004787581	0	37	-1.0	-51.10	306.30	2.73	-48.37
CCCS(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004787582	0	30	-1.0	-43.94	284.93	0.35	-43.59
CCCS(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004787583	0	38	-1.0	-48.73	322.44	0.34	-48.39
CCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004787584	0	31	-1.0	-53.96	280.08	-0.16	-54.12
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(C)=O)C=C1	REAL250004787585	0	35	-1.0	-50.61	312.64	3.32	-47.29
CCCS(=O)(=O)[N-]C(=O)CC1=C(C)N=C(C)NC1=O	REAL250004787586	0	35	-1.0	-61.51	308.66	0.07	-61.44
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)NC1=O	REAL250004787587	0	30	-1.0	-52.06	275.68	-1.38	-53.44
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)S1	REAL250004787588	0	30	-1.0	-44.75	298.51	3.34	-41.41
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C2=C(CCCC2=O)O1	REAL250004787589	0	36	-1.0	-57.88	312.03	2.60	-55.28
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)C)S1	REAL250004787590	0	35	-1.0	-49.70	313.73	1.92	-47.78
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCC)S1	REAL250004787591	0	35	-1.0	-49.15	315.55	2.13	-47.02
CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004787592	0	33	-1.0	-55.63	286.12	2.10	-53.53
CCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004787593	0	27	-1.0	-42.02	264.41	1.47	-40.55
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004787594	0	31	-1.0	-48.80	282.42	0.99	-47.81
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004787595	0	36	-1.0	-47.19	310.86	1.01	-46.18
CCCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2)N=N1	REAL250004787596	0	33	-1.0	-52.76	303.04	1.83	-50.93
CCCS(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004787597	0	31	-1.0	-66.34	287.06	2.74	-63.60
CCCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=C(C)O2)=NN1	REAL250004787598	0	34	-1.0	-48.78	313.29	1.06	-47.72
CCCS(=O)(=O)[N-]C(=O)CC(C)N1N=C(C)C=C1C	REAL250004787599	0	39	-1.0	-46.68	330.43	2.49	-44.19
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004787600	0	33	-1.0	-54.53	293.55	4.51	-50.02
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(F)F)=C1	REAL250004787601	0	31	-1.0	-53.17	286.70	1.83	-51.34
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1Cl	REAL250004787602	0	27	-1.0	-50.46	275.17	3.18	-47.28
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1OC	REAL250004787603	0	35	-1.0	-57.45	305.84	2.39	-55.06
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1OC	REAL250004787604	0	35	-1.0	-57.11	304.17	1.96	-55.15
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC	REAL250004787605	0	34	-1.0	-59.06	296.65	3.56	-55.50
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004787606	0	33	-1.0	-52.54	280.34	3.41	-49.13
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1OC	REAL250004787607	0	35	-1.0	-56.50	308.13	2.71	-53.79
CCCS(=O)(=O)[N-]C(=O)CN1C(C)=CC2=CC=CC=C21	REAL250004787608	0	37	-1.0	-51.87	322.09	4.75	-47.12
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004787609	0	31	-1.0	-57.81	289.69	3.41	-54.40
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC(C)=CC(C)=C2)CC1	REAL250004787610	0	40	-1.0	-51.48	333.78	5.99	-45.49
CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C(C)=C1	REAL250004787611	0	39	-1.0	-60.93	323.01	2.15	-58.78
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004787612	0	37	-1.0	-50.80	307.21	4.90	-45.90
CCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004787613	0	35	-1.0	-47.23	300.73	2.67	-44.56
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004787614	0	33	-1.0	-57.20	288.92	4.46	-52.74
CCCS(=O)(=O)[N-]C(=O)C1CCC(C(C)(C)C)CC1	REAL250004787615	0	45	-1.0	-49.37	334.28	4.19	-45.18
CCCS(=O)(=O)[N-]C(=O)C(CC)C1=CC=CC=C1	REAL250004787616	0	36	-1.0	-49.91	306.33	4.02	-45.89
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)(C)C)N=C1	REAL250004787617	0	39	-1.0	-52.66	320.25	2.16	-50.50
CCCS(=O)(=O)[N-]C(=O)CCNC(=O)OCC	REAL250004787618	0	34	-1.0	-50.48	303.32	-1.50	-51.98
CCCS(=O)(=O)[N-]C(=O)C(NC(=O)OCC)C(C)C	REAL250004787619	0	40	-1.0	-44.27	330.07	0.49	-43.78
CCCS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=C1	REAL250004787620	0	34	-1.0	-47.30	310.04	4.09	-43.21
CCCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC(C)=C1	REAL250004787621	0	40	-1.0	-50.64	342.62	3.90	-46.74
CCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C1=CC=CO1	REAL250004787622	0	34	-1.0	-48.67	308.97	-0.50	-49.17
CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCC)C=C1	REAL250004787623	0	37	-1.0	-50.71	320.23	3.30	-47.41
CCCS(=O)(=O)[N-]C(=O)CSCCOC	REAL250004787624	0	31	-1.0	-47.36	288.03	0.24	-47.12
CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C#N)=C1	REAL250004787625	0	32	-1.0	-51.72	299.60	3.01	-48.71
CCCS(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004787626	0	42	-1.0	-47.89	333.52	4.58	-43.31
CCCS(=O)(=O)[N-]C(=O)C(CC)OC1=CC=CC=C1	REAL250004787627	0	37	-1.0	-53.20	311.51	3.83	-49.37
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1[N+](=O)[O-]	REAL250004787628	0	32	-1.0	-63.91	294.38	4.65	-59.26
CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1OC	REAL250004787629	0	31	-1.0	-54.73	291.51	3.16	-51.57
CCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1CC	REAL250004787630	0	31	-1.0	-43.84	272.65	1.53	-42.31
CCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C(C)C	REAL250004787631	0	34	-1.0	-45.61	296.80	2.09	-43.52
CCCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1	REAL250004787632	0	37	-1.0	-50.24	321.21	3.22	-47.02
CCCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C1)C2=O	REAL250004787633	0	39	-1.0	-50.15	309.04	2.87	-47.28
CCCC(C(=O)[N-]S(=O)(=O)CCC)C1=CC=CC=C1	REAL250004787634	0	39	-1.0	-49.99	327.83	4.80	-45.19
CCCS(=O)(=O)[N-]C(=O)CCC(=O)N1CCOCC1	REAL250004787635	0	38	-1.0	-47.83	319.81	-0.25	-48.08
CCCS(=O)(=O)[N-]C(=O)CCCCCNC(C)=O	REAL250004787636	0	39	-1.0	-52.48	334.83	0.53	-51.95
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004787637	0	34	-1.0	-50.62	290.97	4.66	-45.96
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCCC1	REAL250004787638	0	40	-1.0	-53.76	324.70	5.23	-48.53
CCCS(=O)(=O)[N-]C(=O)CN1C=CC(=O)N(C)C1=O	REAL250004787639	0	33	-1.0	-52.31	297.57	0.87	-51.44
CCCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)C=CO1	REAL250004787640	0	34	-1.0	-55.70	305.69	3.74	-51.96
CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004787641	0	33	-1.0	-54.52	295.20	2.40	-52.12
CCCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004787642	0	30	-1.0	-50.85	281.70	2.84	-48.01
CCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004787643	0	30	-1.0	-42.57	277.25	3.54	-39.03
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)O1	REAL250004787644	0	31	-1.0	-53.22	285.46	0.04	-53.18
CCCS(=O)(=O)[N-]C(=O)C(NC(C)=O)C1CCCC1	REAL250004787645	0	40	-1.0	-57.12	327.58	1.23	-55.89
CCCCC1CCC(C(=O)[N-]S(=O)(=O)CCC)CC1	REAL250004787646	0	45	-1.0	-48.74	354.06	5.19	-43.55
CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(C)C=C1	REAL250004787647	0	37	-1.0	-52.43	317.80	3.90	-48.53
CCCS(=O)(=O)[N-]C(=O)CC1=COC2=CC(C)=CC=C12	REAL250004787648	0	36	-1.0	-52.45	319.13	3.87	-48.58
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SC	REAL250004787649	0	31	-1.0	-55.17	283.18	3.20	-51.97
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(OC)=C1	REAL250004787650	0	37	-1.0	-49.85	319.42	2.87	-46.98
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C(C)C)C=C1	REAL250004787651	0	42	-1.0	-47.77	351.47	5.57	-42.20
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)C=C1	REAL250004787652	0	33	-1.0	-45.45	307.97	4.16	-41.29
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1	REAL250004787653	0	34	-1.0	-46.51	312.10	4.03	-42.48
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(Cl)=C1	REAL250004787654	0	33	-1.0	-46.77	307.98	4.15	-42.62
CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004787655	0	30	-1.0	-48.44	269.91	2.93	-45.51
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004787656	0	32	-1.0	-52.01	283.35	2.09	-49.92
CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004787657	0	31	-1.0	-47.10	280.45	0.64	-46.46
CCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004787658	0	41	-1.0	-47.58	315.77	3.36	-44.22
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N1C=CC=N1	REAL250004787659	0	34	-1.0	-59.29	305.91	3.92	-55.37
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SCC#N	REAL250004787660	0	32	-1.0	-57.73	304.00	3.80	-53.93
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004787661	0	34	-1.0	-58.47	291.85	2.71	-55.76
CCCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)N=C1	REAL250004787662	0	33	-1.0	-51.77	304.70	1.75	-50.02
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CNC(N)=O)C=C1	REAL250004787663	0	36	-1.0	-54.77	322.58	-1.53	-56.30
CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=C1OC	REAL250004787664	0	35	-1.0	-58.96	304.24	1.93	-57.03
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004787665	0	30	-1.0	-47.24	281.47	2.73	-44.51
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)C)C=C1	REAL250004787666	0	39	-1.0	-52.56	328.59	4.93	-47.63
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)C=C1	REAL250004787667	0	31	-1.0	-50.71	287.51	3.25	-47.46
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(F)F	REAL250004787668	0	31	-1.0	-55.14	284.55	2.92	-52.22
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC(C)C)C=C1	REAL250004787669	0	40	-1.0	-52.88	344.65	3.70	-49.18
CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004787670	0	34	-1.0	-52.20	304.32	3.11	-49.09
CCCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004787671	0	37	-1.0	-53.01	324.30	3.86	-49.15
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CC=N2)O1	REAL250004787672	0	34	-1.0	-55.74	314.17	2.00	-53.74
CCCS(=O)(=O)[N-]C(=O)CNC(=O)CC(F)(F)F	REAL250004787673	0	30	-1.0	-45.03	286.21	-1.24	-46.27
CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C(C)C)=C1	REAL250004787674	0	40	-1.0	-52.05	338.97	4.53	-47.52
CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1F	REAL250004787675	0	34	-1.0	-56.93	302.62	3.28	-53.65
CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(F)=C1	REAL250004787676	0	34	-1.0	-50.14	302.80	3.29	-46.85
CCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)CC	REAL250004787677	0	33	-1.0	-45.97	289.35	-0.82	-46.79
CCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C1CCCC1	REAL250004787678	0	40	-1.0	-45.65	332.41	1.07	-44.58
CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1C	REAL250004787679	0	30	-1.0	-50.36	289.69	0.81	-49.55
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004787680	0	35	-1.0	-50.17	305.74	2.66	-47.51
CCCS(=O)(=O)[N-]C(=O)C1CC(=O)NC2=CC=CC=C21	REAL250004787681	0	35	-1.0	-53.50	306.48	1.16	-52.34
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2NC1=O	REAL250004787682	0	33	-1.0	-61.27	297.18	1.64	-59.63
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(NC(C)=O)=C1	REAL250004787683	0	37	-1.0	-69.29	322.29	2.03	-67.26
CCCS(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O	REAL250004787684	0	31	-1.0	-44.50	284.19	-2.66	-47.16
CCCS(=O)(=O)[N-]C(=O)C1CC(=O)N(CCOC)C1	REAL250004787685	0	38	-1.0	-47.83	327.60	-0.18	-48.01
CCCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C(C)(C)C)C1	REAL250004787686	0	40	-1.0	-45.59	326.29	1.81	-43.78
CCCS(=O)(=O)[N-]C(=O)C1CC(=O)N(CC(C)C)C1	REAL250004787687	0	40	-1.0	-45.62	330.93	2.06	-43.56
CCCS(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004787688	0	37	-1.0	-49.38	322.94	0.55	-48.83
CCCOC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC)=C1	REAL250004787689	0	37	-1.0	-54.96	320.30	3.27	-51.69
CCCCSCC(=O)[N-]S(=O)(=O)CCC	REAL250004787690	0	33	-1.0	-48.51	297.36	2.75	-45.76
CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004787691	0	27	-1.0	-52.17	258.43	2.37	-49.80
CCCS(=O)(=O)[N-]C(=O)C1C2CC3CC(C2)CC1C3	REAL250004787692	0	41	-1.0	-51.62	306.44	3.93	-47.69
CCCS(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004787693	0	30	-1.0	-52.77	278.59	-0.43	-53.20
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C=NOC)C=C1	REAL250004787694	0	34	-1.0	-52.10	310.91	2.36	-49.74
CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1OC	REAL250004787695	0	31	-1.0	-54.74	281.19	2.71	-52.03
CCCS(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004787696	0	33	-1.0	-56.48	295.05	1.90	-54.58
CCCS(=O)(=O)[N-]C(=O)CCOC1=CC=C(C)C=C1C	REAL250004787697	0	40	-1.0	-47.66	341.19	3.88	-43.78
CCCS(=O)(=O)[N-]C(=O)CCOC1=CC=CC(C)=C1C	REAL250004787698	0	40	-1.0	-47.93	336.78	3.75	-44.18
CCCS(=O)(=O)[N-]C(=O)CCOC1=CC=C(C)C(C)=C1	REAL250004787699	0	40	-1.0	-47.79	338.11	3.67	-44.12
CCCS(=O)(=O)[N-]C(=O)CCOC1=CC(C)=CC(C)=C1	REAL250004787700	0	40	-1.0	-47.76	342.53	3.79	-43.97
CCCS(=O)(=O)[N-]C(=O)CCOC1=C(C)C=CC=C1C	REAL250004787701	0	40	-1.0	-48.28	341.46	4.00	-44.28
CCCS(=O)(=O)[N-]C(=O)CCCN1C(=O)CCC1=O	REAL250004787702	0	36	-1.0	-58.09	318.08	1.09	-57.00
CCCS(=O)(=O)[N-]C(=O)C1=COC(Br)=C1	REAL250004787703	0	24	-1.0	-48.21	251.89	0.88	-47.33
CCCS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004787704	0	35	-1.0	-55.41	306.56	-3.05	-58.46
CCCS(=O)(=O)[N-]C(=O)CCC1=NC(C(C)C)=NO1	REAL250004787705	0	37	-1.0	-44.71	325.12	0.30	-44.41
CCCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004787706	0	33	-1.0	-49.76	289.23	2.28	-47.48
CCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C1=COC=C1	REAL250004787707	0	34	-1.0	-47.99	308.14	-0.54	-48.53
CCCS(=O)(=O)[N-]C(=O)CSCC1=CC=CS1	REAL250004787708	0	31	-1.0	-49.58	304.50	3.29	-46.29
CCCS(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004787709	0	32	-1.0	-48.50	286.97	1.60	-46.90
CCCS(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004787710	0	36	-1.0	-45.35	307.23	-0.42	-45.77
CCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1CC	REAL250004787711	0	32	-1.0	-47.80	290.05	1.75	-46.05
CCCCC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC)C=C1	REAL250004787712	0	42	-1.0	-48.62	355.73	5.83	-42.79
CCCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004787713	0	35	-1.0	-51.17	298.92	1.36	-49.81
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SCC	REAL250004787714	0	34	-1.0	-55.59	304.65	4.05	-51.54
CCCS(=O)(=O)[N-]C(=O)C(C)SC1=CC=CC=C1	REAL250004787715	0	34	-1.0	-51.03	311.55	4.01	-47.02
CCCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1C	REAL250004787716	0	40	-1.0	-50.27	341.28	3.98	-46.29
CCCS(=O)(=O)[N-]C(=O)C1=C(N2C=CC=C2)N(C)N=C1	REAL250004787717	0	35	-1.0	-52.36	309.12	3.41	-48.95
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(F)C=C2)CCC1	REAL250004787718	0	37	-1.0	-48.22	313.84	4.98	-43.24
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CCC1	REAL250004787719	0	37	-1.0	-48.45	319.76	4.56	-43.89
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C)=C2)CCC1	REAL250004787720	0	40	-1.0	-51.83	334.77	5.16	-46.67
CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)ON=C1C	REAL250004787721	0	35	-1.0	-48.24	310.28	2.38	-45.86
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1OCC	REAL250004787722	0	40	-1.0	-52.66	341.41	3.92	-48.74
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CNC(C)=O)C=C1	REAL250004787723	0	37	-1.0	-54.11	329.66	1.26	-52.85
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=C2)=C1	REAL250004787724	0	35	-1.0	-54.27	308.32	5.02	-49.25
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(=O)CC)=C1	REAL250004787725	0	37	-1.0	-68.69	323.86	1.96	-66.73
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004787726	0	30	-1.0	-70.04	274.11	1.03	-69.01
CCCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004787726	1	30	-1.0	-56.09	271.89	1.02	-55.07
CCCS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004787727	0	24	-1.0	-44.37	253.35	1.65	-42.72
CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C(=O)O1	REAL250004787728	0	34	-1.0	-55.35	304.32	3.76	-51.59
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CSC)O1	REAL250004787729	0	31	-1.0	-53.10	296.52	2.20	-50.90
CCCS(=O)(=O)[N-]C(=O)C12CCC(=O)N1CCS2	REAL250004787730	0	33	-1.0	-50.22	297.80	0.73	-49.49
CCCS(=O)(=O)[N-]C(=O)C1CCCN1S(C)(=O)=O	REAL250004787731	0	35	-1.0	-68.67	309.90	-1.33	-70.00
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)S1	REAL250004787732	0	30	-1.0	-51.73	281.97	2.76	-48.97
CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1OC	REAL250004787733	0	37	-1.0	-53.55	319.56	2.85	-50.70
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C(C)=C1	REAL250004787734	0	37	-1.0	-58.37	313.59	3.59	-54.78
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1S(C)=O	REAL250004787735	0	32	-1.0	-73.33	291.32	1.94	-71.39
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1OC	REAL250004787736	0	34	-1.0	-58.89	296.18	3.31	-55.58
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC(C)C)C=C1	REAL250004787737	0	42	-1.0	-48.48	351.04	5.51	-42.97
CCCS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004787738	0	33	-1.0	-49.49	291.62	-1.57	-51.06
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004787739	0	29	-1.0	-62.52	271.68	3.70	-58.82
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004787740	0	29	-1.0	-52.35	275.66	2.91	-49.44
CCCCCCCCC(=O)[N-]S(=O)(=O)CCC	REAL250004787741	0	41	-1.0	-47.57	338.82	4.52	-43.05
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C([N+](=O)[O-])=C1	REAL250004787742	0	31	-1.0	-53.69	287.98	0.99	-52.70
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004787743	0	31	-1.0	-58.50	274.79	2.64	-55.86
CCCCCCCCCCC(=O)[N-]S(=O)(=O)CCC	REAL250004787744	0	47	-1.0	-47.60	381.82	6.08	-41.52
CCCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)C1)C2	REAL250004787745	0	41	-1.0	-52.82	312.02	4.05	-48.77
CCCCCCCCCC(=O)[N-]S(=O)(=O)CCC	REAL250004787746	0	44	-1.0	-47.62	360.32	5.30	-42.32
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004787747	0	36	-1.0	-50.61	302.45	3.74	-46.87
CCCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2C=C1	REAL250004787748	0	36	-1.0	-51.12	315.96	5.09	-46.03
CCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)OC(C)(C)C	REAL250004787749	0	40	-1.0	-45.40	334.77	-0.14	-45.54
CCCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CC=C1	REAL250004787750	0	34	-1.0	-52.70	302.18	2.87	-49.83
CCCS(=O)(=O)[N-]C(=O)C=CC1=C(F)C=CC=C1F	REAL250004787751	0	31	-1.0	-55.90	293.47	3.52	-52.38
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(OC)=C2O1	REAL250004787752	0	34	-1.0	-56.38	306.46	1.81	-54.57
CCCS(=O)(=O)[N-]C(=O)CC1=C(C)NC2=CC=CC=C21	REAL250004787753	0	37	-1.0	-54.19	321.19	3.39	-50.80
CCCS(=O)(=O)[N-]C(=O)CC1=CSC2=CC=CC=C12	REAL250004787754	0	33	-1.0	-50.53	306.20	4.19	-46.34
CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004787755	0	36	-1.0	-49.12	312.73	4.42	-44.70
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1C	REAL250004787756	0	39	-1.0	-49.12	328.64	2.86	-46.26
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)OC)=C1	REAL250004787757	0	33	-1.0	-57.21	302.24	2.91	-54.30
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004787758	0	33	-1.0	-46.91	290.81	0.41	-46.50
CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1	REAL250004787759	0	32	-1.0	-48.89	299.58	3.03	-45.86
CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1CC	REAL250004787760	0	37	-1.0	-52.35	320.46	4.08	-48.27
CCCS(=O)(=O)[N-]C(=O)CCOC1=CC(C)=CC=C1C	REAL250004787761	0	40	-1.0	-47.97	341.19	3.88	-44.09
CCCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004787762	0	30	-1.0	-61.25	276.20	2.57	-58.68
CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(OC)=C1	REAL250004787763	0	35	-1.0	-53.96	308.25	1.92	-52.04
CCCS(=O)(=O)[N-]C(=O)CCCC1=NC(CC)=NO1	REAL250004787764	0	37	-1.0	-51.38	325.80	0.62	-50.76
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)C)N=C1	REAL250004787765	0	36	-1.0	-47.48	316.55	0.80	-46.68
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=C1	REAL250004787766	0	30	-1.0	-50.23	274.82	-1.04	-51.27
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004787767	0	26	-1.0	-46.40	259.50	0.90	-45.50
CCCS(=O)(=O)[N-]C(=O)C1CCCN(C(=O)CC)C1	REAL250004787768	0	40	-1.0	-55.27	327.80	1.97	-53.30
CCCS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004787769	0	29	-1.0	-62.22	271.00	-3.25	-65.47
CCCS(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004787770	0	29	-1.0	-57.29	280.51	1.95	-55.34
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004787771	0	30	-1.0	-58.06	272.83	1.50	-56.56
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC2=CC(C)=NN21	REAL250004787772	0	35	-1.0	-53.13	312.24	2.49	-50.64
CCCS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004787773	0	35	-1.0	-50.15	290.83	3.71	-46.44
CCCS(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004787774	0	30	-1.0	-44.35	289.30	1.31	-43.04
CCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004787775	0	34	-1.0	-49.63	299.80	4.09	-45.54
CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=NC=CN=C12	REAL250004787776	0	31	-1.0	-54.91	287.88	1.18	-53.73
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC)=C1	REAL250004787777	0	34	-1.0	-55.33	298.80	2.47	-52.86
CCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004787778	0	33	-1.0	-49.89	294.06	1.42	-48.47
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)(F)F	REAL250004787779	0	30	-1.0	-54.03	286.25	0.86	-53.17
CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004787780	0	23	-1.0	-49.88	247.55	-0.27	-50.15
CCCS(=O)(=O)[N-]C(=O)CNC(=O)CC(C)(C)C	REAL250004787781	0	39	-1.0	-44.09	321.99	0.22	-43.87
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCOC2=C1	REAL250004787782	0	33	-1.0	-49.89	295.91	1.49	-48.40
CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CS1	REAL250004787783	0	33	-1.0	-51.69	295.25	3.08	-48.61
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(OC)=C1	REAL250004787784	0	37	-1.0	-50.08	316.28	2.64	-47.44
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)S1	REAL250004787785	0	27	-1.0	-51.57	275.82	2.67	-48.90
CCCCSC(C)C(=O)[N-]S(=O)(=O)CCC	REAL250004787786	0	36	-1.0	-49.67	315.81	3.32	-46.35
CCCS(=O)(=O)[N-]C(=O)CCN1CCCS1(=O)=O	REAL250004787787	0	35	-1.0	-59.70	313.49	-1.84	-61.54
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN=CO2)C=C1	REAL250004787788	0	33	-1.0	-53.04	301.76	0.65	-52.39
CCCS(=O)(=O)[N-]C(=O)CCOCC1=CC=CC=C1	REAL250004787789	0	37	-1.0	-46.96	325.27	2.93	-44.03
CCCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004787790	0	34	-1.0	-51.27	303.01	4.31	-46.96
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1CC	REAL250004787791	0	37	-1.0	-52.67	319.81	5.11	-47.56
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2O1	REAL250004787792	0	33	-1.0	-52.73	298.32	3.20	-49.53
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1C	REAL250004787793	0	34	-1.0	-52.44	298.01	4.21	-48.23
CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(F)C=C1	REAL250004787794	0	36	-1.0	-45.33	311.09	4.10	-41.23
CCCC(=O)N1CCCC1C(=O)[N-]S(=O)(=O)CCC	REAL250004787795	0	40	-1.0	-63.77	332.51	2.99	-60.78
CCCS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004787796	0	29	-1.0	-48.09	276.03	0.75	-47.34
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)S1	REAL250004787797	0	35	-1.0	-50.32	315.64	1.87	-48.45
CCCS(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004787798	0	36	-1.0	-48.39	314.92	3.26	-45.13
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC#N	REAL250004787799	0	32	-1.0	-63.71	296.00	3.34	-60.37
CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(C#N)=C1	REAL250004787800	0	35	-1.0	-52.54	317.23	3.61	-48.93
CCCS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004787801	0	36	-1.0	-51.45	306.23	2.25	-49.20
CCCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2O1	REAL250004787802	0	33	-1.0	-53.37	297.73	3.36	-50.01
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004787803	0	30	-1.0	-48.65	281.95	2.74	-45.91
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC2CC2)C=C1	REAL250004787804	0	38	-1.0	-51.04	330.40	4.08	-46.96
CCCS(=O)(=O)[N-]C(=O)C1=C(CC)C=CS1	REAL250004787805	0	30	-1.0	-50.94	276.03	2.53	-48.41
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CS1	REAL250004787806	0	28	-1.0	-60.23	274.48	-2.06	-62.29
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004787807	0	34	-1.0	-55.18	289.96	4.10	-51.08
CCCS(=O)(=O)[N-]C(=O)C(OCC)C1=CC=CC=C1	REAL250004787808	0	37	-1.0	-53.35	324.03	3.81	-49.54
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)C	REAL250004787809	0	36	-1.0	-53.84	311.46	1.81	-52.03
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004787810	0	30	-1.0	-50.96	279.17	-0.22	-51.18
CCCS(=O)(=O)[N-]C(=O)CC1=CSC(CC)=N1	REAL250004787811	0	32	-1.0	-54.38	296.76	1.45	-52.93
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(OCC)C=C1	REAL250004787812	0	40	-1.0	-48.24	342.60	3.86	-44.38
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C)=C2)CC1	REAL250004787813	0	37	-1.0	-51.13	312.40	5.33	-45.80
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC(C)=C2O1	REAL250004787814	0	36	-1.0	-54.43	316.16	3.83	-50.60
CCCS(=O)(=O)[N-]C(=O)CCC1=CC(F)=CC=C1F	REAL250004787815	0	33	-1.0	-48.34	303.10	3.73	-44.61
CCCS(=O)(=O)[N-]C(=O)CN1C(=O)SC(C)=C1C	REAL250004787816	0	33	-1.0	-54.64	301.87	1.59	-53.05
CCCS(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004787817	0	39	-1.0	-48.65	306.66	3.55	-45.10
CCCS(=O)(=O)[N-]C(=O)C1=CSC(COC)=N1	REAL250004787818	0	30	-1.0	-55.66	288.78	-1.18	-56.84
CCCS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004787819	0	37	-1.0	-47.28	309.26	4.10	-43.18
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)S1	REAL250004787820	0	29	-1.0	-49.89	277.04	0.77	-49.12
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC([N+](=O)[O-])=C1	REAL250004787821	0	32	-1.0	-47.65	297.06	3.57	-44.08
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004787822	0	30	-1.0	-65.84	271.66	0.08	-65.76
CCCS(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004787823	0	34	-1.0	-47.84	298.98	-0.85	-48.69
CCCS(=O)(=O)[N-]C(=O)C(CC(C)C)NC(=O)OC	REAL250004787824	0	40	-1.0	-44.68	328.44	-0.47	-45.15
CCCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004787825	0	37	-1.0	-53.01	324.30	3.86	-49.15
CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004787826	0	39	-1.0	-46.34	315.24	4.30	-42.04
CCCS(=O)(=O)[N-]C(=O)[C@@H](C)NC(=O)OC(C)(C)C	REAL250004787827	0	40	-1.0	-45.36	334.77	-0.14	-45.50
CCCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC(C)(C)C	REAL250004787828	0	40	-1.0	-45.39	334.77	-0.14	-45.53
CCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=C(F)C=C1	REAL250004787829	0	34	-1.0	-46.78	306.20	4.16	-42.62
CCCCOC(C)C(=O)[N-]S(=O)(=O)CCC	REAL250004787830	0	36	-1.0	-51.06	307.63	2.34	-48.72
CCCS(=O)(=O)[N-]C(=O)C(C)OCC1CCCCO1	REAL250004787831	0	41	-1.0	-55.95	339.59	2.12	-53.83
CCCS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004787832	0	36	-1.0	-50.20	304.97	2.16	-48.04
CCCS(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004787833	0	39	-1.0	-51.06	325.19	2.86	-48.20
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC(C)C)=C1	REAL250004787834	0	40	-1.0	-49.48	339.12	3.68	-45.80
CCCS(=O)(=O)[N-]C(=O)COCCC1=CC=CC=C1	REAL250004787835	0	37	-1.0	-50.66	325.81	3.89	-46.77
CCCS(=O)(=O)[N-]C(=O)C(C)OCC1CCCO1	REAL250004787836	0	38	-1.0	-57.58	321.71	1.25	-56.33
CCCS(=O)(=O)[N-]C(=O)C1=CSC(CC(C)C)=N1	REAL250004787837	0	35	-1.0	-54.72	316.25	2.00	-52.72
CCCS(=O)(=O)[N-]C(=O)CCCCC1=CC=C(C)C=C1	REAL250004787838	0	42	-1.0	-48.51	355.65	5.88	-42.63
CCCS(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004787839	0	30	-1.0	-55.46	284.97	1.30	-54.16
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2O1	REAL250004787840	0	33	-1.0	-53.65	298.36	3.19	-50.46
CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004787841	0	34	-1.0	-52.41	295.45	1.76	-50.65
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004787842	0	32	-1.0	-51.96	283.45	1.54	-50.42
CCCS(=O)(=O)[N-]C(=O)CN1N=C(C)C(Cl)=C1C	REAL250004787843	0	33	-1.0	-50.20	308.75	1.78	-48.42
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCO2	REAL250004787844	0	33	-1.0	-58.29	289.69	2.36	-55.93
CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(OC)C=C1	REAL250004787845	0	40	-1.0	-50.24	342.24	3.72	-46.52
CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(F)C=C1	REAL250004787846	0	36	-1.0	-46.10	314.00	4.16	-41.94
CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC(F)=C1	REAL250004787847	0	36	-1.0	-47.18	314.02	4.16	-43.02
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1OC	REAL250004787848	0	31	-1.0	-52.90	291.50	3.17	-49.73
CCCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CC=C1C	REAL250004787849	0	32	-1.0	-47.70	291.68	3.53	-44.17
CCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004787850	0	27	-1.0	-53.77	266.19	0.53	-53.24
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC)S1	REAL250004787851	0	32	-1.0	-49.63	294.05	1.35	-48.28
CCCS(=O)(=O)[N-]C(=O)CCCOCC1=CC=CC=C1	REAL250004787852	0	40	-1.0	-51.11	346.76	3.70	-47.41
CCCS(=O)(=O)[N-]C(=O)CC(C)C1CCCCC1	REAL250004787853	0	42	-1.0	-47.53	324.53	4.18	-43.35
CCCS(=O)(=O)[N-]C(=O)C(C)C1=C(C)N(C)N=C1C	REAL250004787854	0	39	-1.0	-53.50	321.71	1.90	-51.60
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004787855	0	30	-1.0	-46.85	279.37	-2.69	-49.54
CCCS(=O)(=O)[N-]C(=O)CC1=CN(C)C2=CC=CC=C12	REAL250004787856	0	37	-1.0	-55.39	324.20	4.61	-50.78
CCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004787857	0	27	-1.0	-45.58	255.44	1.93	-43.65
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1CC	REAL250004787858	0	33	-1.0	-49.20	290.14	1.83	-47.37
CCCS(=O)(=O)[N-]C(=O)C1(C)CCCC2=CC=CC=C21	REAL250004787859	0	40	-1.0	-50.34	321.00	4.92	-45.42
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004787860	0	33	-1.0	-49.57	291.25	3.50	-46.07
CCCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC(C)=CC=C12	REAL250004787861	0	37	-1.0	-54.03	323.13	3.54	-50.49
CCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1C	REAL250004787862	0	32	-1.0	-42.57	291.67	3.54	-39.03
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC1CC1	REAL250004787863	0	38	-1.0	-60.37	328.32	5.15	-55.22
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004787864	0	31	-1.0	-45.49	290.70	3.22	-42.27
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004787865	0	27	-1.0	-56.26	258.31	2.37	-53.89
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(F)=C1F	REAL250004787866	0	33	-1.0	-51.19	302.99	3.72	-47.47
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1C	REAL250004787867	0	36	-1.0	-54.16	314.47	1.78	-52.38
CCCS(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004787868	0	39	-1.0	-48.45	303.48	3.46	-44.99
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2OC)CC1	REAL250004787869	0	38	-1.0	-56.00	329.86	3.41	-52.59
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1	REAL250004787870	0	30	-1.0	-50.59	279.62	3.12	-47.47
CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)(C)C)=N1	REAL250004787871	0	35	-1.0	-55.33	315.20	1.63	-53.70
CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)C)=N1	REAL250004787872	0	32	-1.0	-54.96	296.25	1.10	-53.86
CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1F	REAL250004787873	0	36	-1.0	-51.21	309.72	4.06	-47.15
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1	REAL250004787874	0	30	-1.0	-47.21	286.57	3.34	-43.87
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2C)CC1	REAL250004787875	0	37	-1.0	-51.25	314.63	4.46	-46.79
CCCS(=O)(=O)[N-]C(=O)C(C)C1=C(C)ON=C1C	REAL250004787876	0	35	-1.0	-48.90	298.82	1.96	-46.94
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC(C)C	REAL250004787877	0	40	-1.0	-53.81	337.95	3.74	-50.07
CCCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1C	REAL250004787878	0	32	-1.0	-66.24	293.39	1.60	-64.64
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250004787879	0	37	-1.0	-54.13	318.12	2.09	-52.04
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(SCC)N=C1	REAL250004787880	0	33	-1.0	-47.42	306.65	2.55	-44.87
CCCS(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004787881	0	35	-1.0	-49.91	295.05	3.14	-46.77
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(CC)C=C1	REAL250004787882	0	39	-1.0	-50.03	329.66	4.79	-45.24
CCCS(=O)(=O)[N-]C(=O)C(SCC)C(C)C	REAL250004787883	0	36	-1.0	-50.43	307.05	3.19	-47.24
CCCS(=O)(=O)[N-]C(=O)CC1CC(C)CC(C)(C)C1	REAL250004787884	0	45	-1.0	-48.67	344.49	4.57	-44.10
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)CCC	REAL250004787885	0	44	-1.0	-47.15	352.28	4.94	-42.21
CCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1OC	REAL250004787886	0	38	-1.0	-53.82	328.81	3.45	-50.37
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004787887	0	30	-1.0	-57.33	273.42	2.97	-54.36
CCCS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004787888	0	34	-1.0	-54.98	295.91	0.91	-54.07
CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004787889	0	36	-1.0	-49.95	308.02	3.99	-45.96
CCCS(=O)(=O)[N-]C(=O)CSCC1CCCCO1	REAL250004787890	0	38	-1.0	-51.49	329.06	2.34	-49.15
CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N(C)N=C1	REAL250004787891	0	30	-1.0	-50.18	274.31	0.53	-49.65
CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1OC	REAL250004787892	0	40	-1.0	-52.06	332.58	3.42	-48.64
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(C)C=C1	REAL250004787893	0	39	-1.0	-51.11	323.87	4.42	-46.69
CCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)OC(C)(C)C	REAL250004787894	0	40	-1.0	-45.40	334.77	-0.14	-45.54
CCCS(=O)(=O)[N-]C(=O)CNC(=O)CCC(C)C	REAL250004787895	0	39	-1.0	-44.63	329.36	0.40	-44.23
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(C)C	REAL250004787896	0	37	-1.0	-59.60	314.58	4.17	-55.43
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Br)O1	REAL250004787897	0	24	-1.0	-47.26	251.58	0.88	-46.38
CCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004787898	0	37	-1.0	-49.68	294.68	3.38	-46.30
CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004787899	0	31	-1.0	-53.10	284.26	3.23	-49.87
CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004787900	0	29	-1.0	-44.08	282.06	2.97	-41.11
CCCS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004787901	0	33	-1.0	-54.83	293.73	1.61	-53.22
CCCS(=O)(=O)[N-]C(=O)C(C)OCCOCC	REAL250004787902	0	37	-1.0	-56.03	320.11	0.99	-55.04
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NN=C2)C=C1	REAL250004787903	0	33	-1.0	-52.34	298.23	5.22	-47.12
CCCS(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004787904	0	28	-1.0	-59.34	266.85	1.38	-57.96
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004787905	0	36	-1.0	-50.04	308.18	4.02	-46.02
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)NC)N=C1	REAL250004787906	0	33	-1.0	-47.21	301.30	-1.21	-48.42
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(F)C=C1	REAL250004787907	0	36	-1.0	-47.58	308.86	3.80	-43.78
CCCS(=O)(=O)[N-]C(=O)CC(C1=CC=CC=C1)C(C)C	REAL250004787908	0	42	-1.0	-49.17	342.31	5.10	-44.07
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(Cl)=C1	REAL250004787909	0	30	-1.0	-49.75	282.89	3.34	-46.41
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004787910	0	37	-1.0	-63.32	319.62	2.10	-61.22
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCOC2)S1	REAL250004787911	0	32	-1.0	-52.30	293.24	1.39	-50.91
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCC2)N=N1	REAL250004787912	0	37	-1.0	-51.83	317.40	0.76	-51.07
CCCS(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004787913	0	30	-1.0	-68.56	270.42	1.38	-67.18
CCCS(=O)(=O)[N-]C(=O)CN1CC2=CC=CC=C2C1=O	REAL250004787914	0	35	-1.0	-60.11	313.66	2.64	-57.47
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004787915	0	30	-1.0	-58.63	281.62	3.18	-55.45
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NOC=N2)C=C1	REAL250004787916	0	32	-1.0	-54.26	297.68	0.85	-53.41
CCCS(=O)(=O)[N-]C(=O)CC(CC)C1=CC=CC=C1	REAL250004787917	0	39	-1.0	-48.18	325.05	4.68	-43.50
CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004787918	0	34	-1.0	-50.10	292.15	3.90	-46.20
CCCS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004787919	0	31	-1.0	-50.67	281.46	-2.43	-53.10
CCCS(=O)(=O)[N-]C(=O)C1CCCN(C(C)=O)C1	REAL250004787920	0	37	-1.0	-55.73	307.49	1.20	-54.53
CCCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004787921	0	33	-1.0	-55.70	298.53	2.44	-53.26
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004787922	0	36	-1.0	-48.46	306.62	4.11	-44.35
CCCS(=O)(=O)[N-]C(=O)CCCN(C)C(=O)OC	REAL250004787923	0	37	-1.0	-54.53	322.88	0.97	-53.56
CCCS(=O)(=O)[N-]C(=O)C1=C(OC(F)F)C=CS1	REAL250004787924	0	28	-1.0	-55.50	276.62	1.64	-53.86
CCCS(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004787925	0	34	-1.0	-48.22	302.96	-1.63	-49.85
CCCS(=O)(=O)[N-]C(=O)C1=C(SC)C=CS1	REAL250004787926	0	28	-1.0	-55.06	275.92	2.16	-52.90
CCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC(C)(C)C	REAL250004787927	0	40	-1.0	-54.13	335.22	1.87	-52.26
CCCS(=O)(=O)[N-]C(=O)CCSCC(=O)OC	REAL250004787928	0	33	-1.0	-47.66	309.82	2.00	-45.66
CCCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC(C)=C12	REAL250004787929	0	37	-1.0	-54.03	316.93	3.34	-50.69
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004787930	0	30	-1.0	-50.23	286.72	1.72	-48.51
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004787931	0	32	-1.0	-54.30	291.40	0.71	-53.59
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC(=O)N2	REAL250004787932	0	33	-1.0	-56.65	296.12	0.59	-56.06
CCCS(=O)(=O)[N-]C(=O)C(C)(OC)C1=CC=CC=C1	REAL250004787933	0	37	-1.0	-51.85	310.41	2.18	-49.67
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004787934	0	30	-1.0	-47.83	274.15	2.95	-44.88
CCCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1C	REAL250004787935	0	34	-1.0	-54.98	307.06	-0.73	-55.71
CCCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004787936	0	35	-1.0	-55.87	301.48	0.54	-55.33
CCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004787937	0	30	-1.0	-56.05	275.57	2.49	-53.56
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1Cl	REAL250004787938	0	31	-1.0	-51.05	289.38	2.02	-49.03
CCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004787939	0	32	-1.0	-49.21	281.66	1.80	-47.41
CCCS(=O)(=O)[N-]C(=O)[C@@H](NC(=O)OC)C(C)C	REAL250004787940	0	37	-1.0	-44.29	308.21	-0.43	-44.72
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)C(C)=C1	REAL250004787941	0	37	-1.0	-52.03	318.78	3.23	-48.80
CCCS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004787942	0	35	-1.0	-50.37	297.89	1.35	-49.02
CCCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C2C1	REAL250004787943	0	40	-1.0	-50.77	327.99	5.20	-45.57
CCCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)OC=N1	REAL250004787944	0	33	-1.0	-56.86	301.17	0.39	-56.47
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC(C)C	REAL250004787945	0	40	-1.0	-59.77	338.25	5.03	-54.74
CCCS(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004787946	0	32	-1.0	-61.86	294.97	-1.83	-63.69
CCCS(=O)(=O)[N-]C(=O)CC1CCCC2=CC=CC=C21	REAL250004787947	0	40	-1.0	-49.43	324.12	5.03	-44.40
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004787948	0	28	-1.0	-50.10	273.26	1.33	-48.77
CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004787949	0	36	-1.0	-48.71	307.61	4.10	-44.61
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N(C)C1=O	REAL250004787950	0	33	-1.0	-52.75	295.22	0.76	-51.99
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004787951	0	29	-1.0	-44.87	269.47	-3.07	-47.94
CCCS(=O)(=O)[N-]C(=O)CCCN1C=CC=CC1=O	REAL250004787952	0	36	-1.0	-59.51	316.54	2.71	-56.80
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=N2)=C1	REAL250004787953	0	34	-1.0	-62.82	305.79	3.44	-59.38
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1	REAL250004787954	0	29	-1.0	-46.09	281.55	1.47	-44.62
CCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004787955	0	29	-1.0	-45.37	268.47	3.53	-41.84
CCCS(=O)(=O)[N-]C(=O)C1(C(=O)NC)CCC1	REAL250004787956	0	34	-1.0	-48.33	290.45	-0.17	-48.50
CCCS(=O)(=O)[N-]C(=O)COC1CCCCC1C	REAL250004787957	0	40	-1.0	-52.53	324.02	3.48	-49.05
CCCS(=O)(=O)[N-]C(=O)CCCC(=O)NC(C)C	REAL250004787958	0	39	-1.0	-58.74	333.05	0.59	-58.15
CCCS(=O)(=O)[N-]C(=O)C(CC)CC1=CC=CC=C1	REAL250004787959	0	39	-1.0	-47.98	323.34	5.38	-42.60
CCCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CCC	REAL250004787960	0	45	-1.0	-48.81	350.07	5.76	-43.05
CCCS(=O)(=O)[N-]C(=O)C(NC(=O)OC)C(C)C	REAL250004787961	0	37	-1.0	-44.31	308.21	-0.43	-44.74
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)NC(=O)N2C	REAL250004787962	0	34	-1.0	-51.45	304.95	1.12	-50.33
CCCS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004787963	0	29	-1.0	-49.61	275.54	0.66	-48.95
CCCS(=O)(=O)[N-]C(=O)C(C(C)C)N1CCCC1=O	REAL250004787964	0	40	-1.0	-61.27	324.93	4.09	-57.18
CCCN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCC)C=C1	REAL250004787965	0	41	-1.0	-54.52	341.80	4.37	-50.15
CCCS(=O)(=O)[N-]C(=O)C1=CN2C(C)=NN=C2C=C1	REAL250004787966	0	32	-1.0	-45.86	290.32	3.36	-42.50
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1F	REAL250004787967	0	33	-1.0	-49.46	291.80	3.36	-46.10
CCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004787968	0	32	-1.0	-57.87	284.16	2.53	-55.34
CCCS(=O)(=O)[N-]C(=O)C1CCCCN1C(=O)CC	REAL250004787969	0	40	-1.0	-66.08	322.36	2.99	-63.09
CCCS(=O)(=O)[N-]C(=O)CCCC(=O)NCC	REAL250004787970	0	36	-1.0	-58.47	312.43	-0.21	-58.68
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1C	REAL250004787971	0	34	-1.0	-50.50	292.89	2.18	-48.32
CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004787972	0	35	-1.0	-48.41	311.47	3.46	-44.95
CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004787973	0	31	-1.0	-50.68	274.90	3.38	-47.30
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1[N+](=O)[O-]	REAL250004787974	0	32	-1.0	-61.90	293.16	4.38	-57.52
CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(CC)N=C1C	REAL250004787975	0	33	-1.0	-50.58	311.50	1.68	-48.90
CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004787976	0	32	-1.0	-54.05	284.19	-1.15	-55.20
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)N1	REAL250004787977	0	35	-1.0	-52.36	311.99	3.40	-48.96
CCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1C	REAL250004787978	0	36	-1.0	-50.00	314.77	1.97	-48.03
CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC(F)=C1	REAL250004787979	0	36	-1.0	-47.20	311.09	4.10	-43.10
CCCS(=O)(=O)[N-]C(=O)C(CC)CC1CCCCC1	REAL250004787980	0	45	-1.0	-48.27	345.06	5.56	-42.71
CCCS(=O)(=O)[N-]C(=O)CCC1=CSC(C)=N1	REAL250004787981	0	32	-1.0	-50.06	297.49	1.36	-48.70
CCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1C	REAL250004787982	0	37	-1.0	-49.84	317.31	4.65	-45.19
CCCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004787983	0	35	-1.0	-51.82	297.50	0.34	-51.48
CCCCC(CC)CC(=O)[N-]S(=O)(=O)CCC	REAL250004787984	0	41	-1.0	-48.44	327.31	3.99	-44.45
CCCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004787985	0	37	-1.0	-48.65	311.29	4.56	-44.09
CCCS(=O)(=O)[N-]C(=O)COC1CCCC(C)C1	REAL250004787986	0	40	-1.0	-52.66	325.07	3.43	-49.23
CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1C	REAL250004787987	0	39	-1.0	-47.70	322.12	4.58	-43.12
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CCC1	REAL250004787988	0	38	-1.0	-60.56	323.22	4.92	-55.64
CCCS(=O)(=O)[N-]C(=O)C1CSC2=CC=CC=C21	REAL250004787989	0	32	-1.0	-50.29	292.53	3.61	-46.68
CCCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004787990	0	31	-1.0	-46.35	271.39	2.14	-44.21
CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004787991	0	33	-1.0	-58.66	291.32	1.27	-57.39
CCCS(=O)(=O)[N-]C(=O)C(C)CC1CCCCC1	REAL250004787992	0	42	-1.0	-48.78	328.78	4.30	-44.48
CCCS(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004787993	0	39	-1.0	-48.46	303.49	3.47	-44.99
CCCS(=O)(=O)[N-]C(=O)COCC1=NC(C)=NO1	REAL250004787994	0	32	-1.0	-54.17	295.89	-1.29	-55.46
CCCS(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004787995	0	39	-1.0	-49.16	312.35	3.72	-45.44
CCCS(=O)(=O)[N-]C(=O)C(CC)CC1CCCC1	REAL250004787996	0	42	-1.0	-48.84	328.20	5.04	-43.80
CCCS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004787997	0	37	-1.0	-49.10	305.84	1.76	-47.34
CCCS(=O)(=O)[N-]C(=O)C(CC)OC1CCCC1	REAL250004787998	0	40	-1.0	-53.05	324.12	3.42	-49.63
CCCS(=O)(=O)[N-]C(=O)C(C)OC1CCCCC1	REAL250004787999	0	40	-1.0	-52.29	327.00	3.44	-48.85
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1CC	REAL250004788000	0	34	-1.0	-44.88	294.47	1.48	-43.40
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OCC#N)C=C1	REAL250004788001	0	35	-1.0	-51.11	320.57	2.84	-48.27
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)CCC	REAL250004788002	0	44	-1.0	-48.68	352.06	4.96	-43.72
CCCS(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004788003	0	37	-1.0	-52.30	310.05	2.83	-49.47
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(OC)C=C1	REAL250004788004	0	37	-1.0	-50.08	316.25	2.64	-47.44
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C(C)C	REAL250004788005	0	37	-1.0	-45.66	314.62	2.27	-43.39
CCCS(=O)(=O)[N-]C(=O)C1=C(OC)C=C(C)S1	REAL250004788006	0	31	-1.0	-60.16	288.67	2.17	-57.99
CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCCCC2)N=C1	REAL250004788007	0	40	-1.0	-50.80	333.66	3.18	-47.62
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)NC)=C1	REAL250004788008	0	34	-1.0	-64.07	303.90	0.54	-63.53
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CC1	REAL250004788009	0	34	-1.0	-47.91	297.38	4.73	-43.18
CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(CC)N=N1	REAL250004788010	0	35	-1.0	-54.32	306.67	0.51	-53.81
CCCS(=O)(=O)[N-]C(=O)CCC1=CC(Cl)=CS1	REAL250004788011	0	30	-1.0	-44.96	298.35	3.24	-41.72
CCCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=C(F)C=C12	REAL250004788012	0	34	-1.0	-54.25	308.25	2.95	-51.30
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(F)=C1	REAL250004788013	0	33	-1.0	-46.46	293.17	3.41	-43.05
CCCS(=O)(=O)[N-]C(=O)CC1OCCC2=CC=CC=C21	REAL250004788014	0	38	-1.0	-53.33	318.36	3.68	-49.65
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=N2)=N1	REAL250004788015	0	33	-1.0	-53.48	304.00	2.63	-50.85
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004788016	0	30	-1.0	-48.35	278.76	2.56	-45.79
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CC1	REAL250004788017	0	34	-1.0	-56.37	303.89	4.14	-52.23
CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC(NC)=C1	REAL250004788018	0	31	-1.0	-46.73	294.50	0.55	-46.18
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004788019	0	27	-1.0	-52.40	266.16	1.50	-50.90
CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1F	REAL250004788020	0	36	-1.0	-52.14	314.32	4.15	-47.99
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004788021	0	36	-1.0	-50.08	308.17	4.01	-46.07
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004788022	0	30	-1.0	-48.11	277.83	2.38	-45.73
CCCS(=O)(=O)[N-]C(=O)C1=COC(C2=CC=CC=C2)=N1	REAL250004788023	0	33	-1.0	-53.85	305.90	0.52	-53.33
CCCS(=O)(=O)[N-]C(=O)C(CC(C)C)C1=CC=CC=C1	REAL250004788024	0	42	-1.0	-50.23	345.03	5.29	-44.94
CCCS(=O)(=O)[N-]C(=O)C(SC)C1=CC=CC=C1	REAL250004788025	0	34	-1.0	-52.18	309.62	3.80	-48.38
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OCC)=C1	REAL250004788026	0	33	-1.0	-50.25	296.68	-0.11	-50.36
CCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)C(C)C	REAL250004788027	0	42	-1.0	-52.96	343.85	5.19	-47.77
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CC=N2)=C1	REAL250004788028	0	33	-1.0	-56.19	303.34	2.75	-53.44
CCCS(=O)(=O)[N-]C(=O)C1CC2COCC(C1)C2=O	REAL250004788029	0	37	-1.0	-46.94	298.80	1.74	-45.20
CCCCSCCC(=O)[N-]S(=O)(=O)CCC	REAL250004788030	0	36	-1.0	-45.27	319.03	3.55	-41.72
CCCS(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=CC=C1	REAL250004788031	0	39	-1.0	-49.20	322.83	4.44	-44.76
CCCS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004788032	0	37	-1.0	-49.89	306.94	3.75	-46.14
CCCS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004788033	0	33	-1.0	-46.75	297.56	2.63	-44.12
CCCS(=O)(=O)[N-]C(=O)C(C)CC1=C(C)ON=C1C	REAL250004788034	0	38	-1.0	-46.02	319.75	2.66	-43.36
CCCS(=O)(=O)[N-]C(=O)CCN1C=C([N+](=O)[O-])C=N1	REAL250004788035	0	32	-1.0	-43.90	302.40	1.53	-42.37
CCCS(=O)(=O)[N-]C(=O)CC1C(=O)NC2=CC=CC=C21	REAL250004788036	0	35	-1.0	-59.19	307.08	2.35	-56.84
CCCS(=O)(=O)[N-]C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004788037	0	34	-1.0	-62.23	298.98	3.97	-58.26
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)CCC	REAL250004788038	0	39	-1.0	-58.60	333.92	0.55	-58.05
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CS1	REAL250004788039	0	29	-1.0	-59.80	282.80	1.68	-58.12
CCCS(=O)(=O)[N-]C(=O)C1=CNC(Br)=C1	REAL250004788040	0	25	-1.0	-52.63	255.79	0.54	-52.09
CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C(C)=N1	REAL250004788041	0	33	-1.0	-67.81	295.44	3.19	-64.62
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C(C)C	REAL250004788042	0	39	-1.0	-53.80	332.99	2.68	-51.12
CCCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CN=C1	REAL250004788043	0	36	-1.0	-50.47	316.09	1.44	-49.03
CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(CC)C=C1	REAL250004788044	0	42	-1.0	-47.43	347.57	5.48	-41.95
CCCS(=O)(=O)[N-]C(=O)CC(CC)C1=CC=C(C)C=C1	REAL250004788045	0	42	-1.0	-48.05	346.46	5.36	-42.69
CCCS(=O)(=O)[N-]C(=O)[C@@H](NC(=O)COC)C(C)C	REAL250004788046	0	40	-1.0	-47.29	333.17	-0.15	-47.44
CCCS(=O)(=O)[N-]C(=O)CC1=CNC2=C(C)C=CC=C12	REAL250004788047	0	37	-1.0	-54.25	322.98	3.53	-50.72
CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004788048	0	30	-1.0	-59.16	274.34	1.91	-57.25
CCCS(=O)(=O)[N-]C(=O)C1=CN(CCC(C)C)N=N1	REAL250004788049	0	38	-1.0	-51.64	328.96	1.35	-50.29
CCCCCCCCOCC(=O)[N-]S(=O)(=O)CCC	REAL250004788050	0	45	-1.0	-50.27	373.40	4.77	-45.50
CCCS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004788051	0	39	-1.0	-50.01	293.36	3.27	-46.74
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004788052	0	30	-1.0	-49.43	275.28	2.98	-46.45
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(Cl)=C1	REAL250004788053	0	33	-1.0	-46.30	303.49	3.85	-42.45
CCCS(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004788054	0	37	-1.0	-49.65	309.20	1.68	-47.97
CCCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)CCC	REAL250004788055	0	47	-1.0	-50.14	366.41	5.12	-45.02
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1F	REAL250004788056	0	33	-1.0	-44.87	298.19	3.43	-41.44
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C(F)=C1	REAL250004788057	0	33	-1.0	-43.98	299.46	3.46	-40.52
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)CCC)S1	REAL250004788058	0	32	-1.0	-49.24	298.51	1.58	-47.66
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CCC2)C=C1	REAL250004788059	0	38	-1.0	-50.98	325.34	3.85	-47.13
CCCCCCC(C)C(=O)[N-]S(=O)(=O)CCC	REAL250004788060	0	41	-1.0	-48.25	334.48	4.26	-43.99
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004788061	0	29	-1.0	-49.91	279.12	1.69	-48.22
CCCS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004788062	0	37	-1.0	-48.53	303.16	1.42	-47.11
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004788063	0	33	-1.0	-52.74	292.60	2.85	-49.89
CCCS(=O)(=O)[N-]C(=O)C1CCSC2=CC=CC=C21	REAL250004788064	0	35	-1.0	-50.76	308.50	3.97	-46.79
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1OCC	REAL250004788065	0	34	-1.0	-54.30	304.71	3.68	-50.62
CCCS(=O)(=O)[N-]C(=O)C1CC12CCC1=CC=CC=C12	REAL250004788066	0	38	-1.0	-50.86	323.90	5.17	-45.69
CCCS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004788067	0	39	-1.0	-47.83	317.94	4.02	-43.81
CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004788068	0	34	-1.0	-59.73	301.62	1.89	-57.84
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Cl	REAL250004788069	0	27	-1.0	-51.41	265.85	2.77	-48.64
CCCCCC(C)CC(=O)[N-]S(=O)(=O)CCC	REAL250004788070	0	41	-1.0	-47.00	330.78	4.16	-42.84
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004788071	0	30	-1.0	-57.05	273.42	2.98	-54.07
CCCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C(C)C	REAL250004788072	0	39	-1.0	-49.12	321.29	5.19	-43.93
CCCS(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1F	REAL250004788073	0	30	-1.0	-48.65	281.70	2.93	-45.72
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004788074	0	25	-1.0	-44.77	260.26	1.75	-43.02
CCCS(=O)(=O)[N-]C(=O)C(CC)OC1=CC=CC(C)=C1	REAL250004788075	0	40	-1.0	-53.37	332.75	4.44	-48.93
CCCS(=O)(=O)[N-]C(=O)C(C)(C)OC1=CC=CC=C1	REAL250004788076	0	37	-1.0	-50.56	307.05	3.43	-47.13
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(N)=O)N=N1	REAL250004788077	0	30	-1.0	-63.47	283.90	-4.50	-67.97
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCC)C=C1	REAL250004788078	0	33	-1.0	-52.55	304.51	3.04	-49.51
CCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004788079	0	40	-1.0	-50.54	323.81	4.51	-46.03
CCCS(=O)(=O)[N-]C(=O)CCNC(=O)CC(C)C	REAL250004788080	0	39	-1.0	-54.07	329.16	0.33	-53.74
CCCS(=O)(=O)[N-]C(=O)C(C)CSC(F)(F)F	REAL250004788081	0	30	-1.0	-42.84	292.70	2.25	-40.59
CCCS(=O)(=O)[N-]C(=O)C1SCCC2=CC=CC=C21	REAL250004788082	0	35	-1.0	-55.97	307.12	4.10	-51.87
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004788083	0	32	-1.0	-56.22	283.26	2.67	-53.55
CCCS(=O)(=O)[N-]C(=O)C(C)CCOC1=CC=CC=C1	REAL250004788084	0	40	-1.0	-50.98	338.38	3.75	-47.23
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)CC)C=C1	REAL250004788085	0	40	-1.0	-51.43	337.40	3.92	-47.51
CCCS(=O)(=O)[N-]C(=O)CC1(CS(C)(=O)=O)CC1	REAL250004788086	0	36	-1.0	-50.62	318.39	-0.55	-51.17
CCCS(=O)(=O)[N-]C(=O)CCCC1=CSC(C)=N1	REAL250004788087	0	35	-1.0	-53.37	318.99	2.13	-51.24
CCCS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004788088	0	39	-1.0	-48.31	301.39	3.46	-44.85
CCCS(=O)(=O)[N-]C(=O)CC1=COC2=CC(F)=CC=C12	REAL250004788089	0	33	-1.0	-48.11	304.09	3.25	-44.86
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(Cl)S1	REAL250004788090	0	30	-1.0	-46.32	295.78	3.17	-43.15
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004788091	0	33	-1.0	-52.93	291.60	1.17	-51.76
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(CC)C=C1	REAL250004788092	0	42	-1.0	-50.65	345.35	5.18	-45.47
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=C2)N=C1	REAL250004788093	0	34	-1.0	-47.55	305.51	4.31	-43.24
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)CCC	REAL250004788094	0	41	-1.0	-49.47	328.98	3.87	-45.60
CCCS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004788095	0	37	-1.0	-47.38	303.08	1.43	-45.95
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004788096	0	32	-1.0	-48.44	291.94	1.38	-47.06
CCCS(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004788097	0	38	-1.0	-46.05	318.46	0.16	-45.89
CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC(OC)=C1	REAL250004788098	0	40	-1.0	-49.51	334.17	3.32	-46.19
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC2=CC=CC=C2O1	REAL250004788099	0	36	-1.0	-55.54	317.75	4.48	-51.06
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC=C2N=C1	REAL250004788100	0	35	-1.0	-50.88	301.21	3.14	-47.74
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C=C1F	REAL250004788101	0	30	-1.0	-50.63	278.69	3.00	-47.63
CCCS(=O)(=O)[N-]C(=O)C1CCCC(C(=O)OC)C1	REAL250004788102	0	39	-1.0	-49.51	320.14	2.81	-46.70
CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)ON=C1C	REAL250004788103	0	29	-1.0	-50.54	281.77	1.29	-49.25
CCCS(=O)(=O)[N-]C(=O)C1=C(Br)C=CO1	REAL250004788104	0	24	-1.0	-50.17	248.53	0.72	-49.45
CCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004788105	0	25	-1.0	-48.61	259.59	1.57	-47.04
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1C	REAL250004788106	0	36	-1.0	-48.84	308.59	2.27	-46.57
CCCS(=O)(=O)[N-]C(=O)CCC1=NN=C(C(C)C)O1	REAL250004788107	0	37	-1.0	-47.53	325.65	-2.08	-49.61
CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(C)C)=C1	REAL250004788108	0	36	-1.0	-59.42	310.75	1.63	-57.79
CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004788109	0	28	-1.0	-51.02	269.14	0.50	-50.52
CCCS(=O)(=O)[N-]C(=O)C1(C)CCN(C(C)=O)C1	REAL250004788110	0	37	-1.0	-51.97	311.24	0.89	-51.08
CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(OC)C=C1	REAL250004788111	0	40	-1.0	-47.70	334.16	3.33	-44.37
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(SCC#N)=C1	REAL250004788112	0	32	-1.0	-58.88	308.46	3.85	-55.03
CCCS(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004788113	0	41	-1.0	-47.36	334.89	4.24	-43.12
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004788114	0	33	-1.0	-48.15	293.91	2.57	-45.58
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)(C)C)C=C1	REAL250004788115	0	40	-1.0	-51.47	327.77	3.40	-48.07
CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(C)S1	REAL250004788116	0	36	-1.0	-49.17	324.85	4.30	-44.87
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004788117	0	30	-1.0	-52.88	275.49	-1.13	-54.01
CCCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004788118	0	32	-1.0	-53.79	279.86	-0.48	-54.27
CCCS(=O)(=O)[N-]C(=O)C=CSCC1=CC=CO1	REAL250004788119	0	32	-1.0	-50.38	307.61	2.78	-47.60
CCCS(=O)(=O)[N-]C(=O)C1=C2CCCCC2=NN1C	REAL250004788120	0	37	-1.0	-50.87	307.64	2.80	-48.07
CCCS(=O)(=O)[N-]C(=O)C1(CCOC)CCCC1	REAL250004788121	0	40	-1.0	-49.12	320.26	2.57	-46.55
CCCS(=O)(=O)[N-]C(=O)C1(CCOC)CCC1	REAL250004788122	0	37	-1.0	-50.57	306.62	1.24	-49.33
CCCS(=O)(=O)[N-]C(=O)COCC=CC1=CC=CC=C1	REAL250004788123	0	38	-1.0	-52.64	335.46	4.39	-48.25
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)CC)C=C1	REAL250004788124	0	39	-1.0	-52.19	326.07	4.81	-47.38
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004788125	0	27	-1.0	-54.87	268.20	2.79	-52.08
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)S1	REAL250004788126	0	36	-1.0	-52.41	319.06	3.81	-48.60
CCCS(=O)(=O)[N-]C(=O)CC1=C(CC)ON=C1CC	REAL250004788127	0	38	-1.0	-48.92	328.80	3.11	-45.81
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004788128	0	30	-1.0	-47.77	281.71	2.94	-44.83
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004788129	0	30	-1.0	-45.56	282.55	2.95	-42.61
CCCS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004788130	0	30	-1.0	-52.96	280.48	2.88	-50.08
CCCS(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004788131	0	37	-1.0	-51.61	323.03	5.09	-46.52
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004788132	0	30	-1.0	-51.82	281.59	2.93	-48.89
CCCS(=O)(=O)[N-]C(=O)CCOC(C)CC(C)C	REAL250004788133	0	42	-1.0	-46.25	345.11	2.78	-43.47
CCCS(=O)(=O)[N-]C(=O)CCC(=O)N(CC)CC	REAL250004788134	0	39	-1.0	-48.93	328.99	2.04	-46.89
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(OC)=C1	REAL250004788135	0	31	-1.0	-47.86	283.15	1.60	-46.26
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=C1	REAL250004788136	0	30	-1.0	-49.55	285.60	3.41	-46.14
CCCS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=N1	REAL250004788137	0	33	-1.0	-52.41	308.12	2.51	-49.90
CCCS(=O)(=O)[N-]C(=O)C1=NN(C2CCCC2)C=C1	REAL250004788138	0	37	-1.0	-57.65	314.08	2.55	-55.10
CCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCCC1	REAL250004788139	0	42	-1.0	-49.75	321.34	4.01	-45.74
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C2OCCC2=C1	REAL250004788140	0	38	-1.0	-48.43	327.13	3.47	-44.96
CCCCCC(C(=O)[N-]S(=O)(=O)CCC)C(C)C	REAL250004788141	0	44	-1.0	-48.13	344.54	5.09	-43.04
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCCC1	REAL250004788142	0	37	-1.0	-49.28	311.60	3.35	-45.93
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004788143	0	33	-1.0	-48.86	288.11	2.02	-46.84
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(OC)C=C1	REAL250004788144	0	40	-1.0	-51.07	331.93	3.04	-48.03
CCCS(=O)(=O)[N-]C(=O)C1(CCOCC)CCCC1	REAL250004788145	0	43	-1.0	-49.41	342.11	3.54	-45.87
CCCS(=O)(=O)[N-]C(=O)C1(CCOCC)CCC1	REAL250004788146	0	40	-1.0	-50.91	328.48	2.20	-48.71
CCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004788147	0	39	-1.0	-49.40	305.97	3.28	-46.12
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC	REAL250004788148	0	33	-1.0	-51.32	282.03	3.57	-47.75
CCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CC(OC)=C1F	REAL250004788149	0	31	-1.0	-62.01	290.79	1.43	-60.58
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(CC)CC	REAL250004788150	0	39	-1.0	-49.35	327.13	3.52	-45.83
CCCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CCC1	REAL250004788151	0	40	-1.0	-51.24	319.61	5.82	-45.42
CCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004788152	0	31	-1.0	-44.79	282.81	-0.77	-45.56
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC(C)C)=C1	REAL250004788153	0	36	-1.0	-48.08	311.96	1.31	-46.77
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)O1	REAL250004788154	0	30	-1.0	-47.31	286.84	0.97	-46.34
CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=C(C)C=C1F	REAL250004788155	0	30	-1.0	-52.15	278.69	3.01	-49.14
CCCS(=O)(=O)[N-]C(=O)C1=NN(C(CC)CC)C=C1	REAL250004788156	0	39	-1.0	-58.63	328.44	2.62	-56.01
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC(C)C)=C1	REAL250004788157	0	36	-1.0	-50.74	316.82	0.81	-49.93
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)NC)=N1	REAL250004788158	0	33	-1.0	-50.41	302.18	-1.34	-51.75
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004788159	0	35	-1.0	-56.22	303.41	2.18	-54.04
CCCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CCC)=C1C	REAL250004788160	0	39	-1.0	-53.51	335.96	2.54	-50.97
CCCS(=O)(=O)[N-]C(=O)C(C)SC1=CC=CC=N1	REAL250004788161	0	33	-1.0	-52.06	303.28	2.67	-49.39
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(C)=C1	REAL250004788162	0	30	-1.0	-48.34	282.89	3.34	-45.00
CCCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004788163	0	34	-1.0	-47.11	304.19	0.64	-46.47
CCCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004788164	0	34	-1.0	-46.19	289.55	2.76	-43.43
CCCS(=O)(=O)[N-]C(=O)C(CC)OC1CCCCC1	REAL250004788165	0	43	-1.0	-51.96	347.70	4.23	-47.73
CCCS(=O)(=O)[N-]C(=O)CC(OCC)C(C)C	REAL250004788166	0	39	-1.0	-50.26	318.97	2.54	-47.72
CCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004788167	0	33	-1.0	-55.99	295.79	1.05	-54.94
CCCS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004788168	0	32	-1.0	-45.54	281.63	1.16	-44.38
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004788169	0	30	-1.0	-51.26	284.33	3.61	-47.65
CCCS(=O)(=O)[N-]C(=O)C(C)OC1CCCCCC1	REAL250004788170	0	43	-1.0	-52.03	339.21	3.93	-48.10
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004788171	0	31	-1.0	-52.06	290.31	3.49	-48.57
CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004788172	0	27	-1.0	-44.92	270.60	2.82	-42.10
CCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004788173	0	39	-1.0	-49.27	304.78	3.57	-45.70
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004788174	0	30	-1.0	-58.16	272.32	2.93	-55.23
CCCS(=O)(=O)[N-]C(=O)COC1=C(C)N(C)N=C1C	REAL250004788175	0	37	-1.0	-53.92	326.69	1.57	-52.35
CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1CC	REAL250004788176	0	32	-1.0	-54.54	277.31	1.66	-52.88
CCCN1N=CC(C(=O)[N-]S(=O)(=O)CCC)=C1C1CC1	REAL250004788177	0	40	-1.0	-51.87	339.06	3.40	-48.47
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1CC	REAL250004788178	0	34	-1.0	-48.72	304.15	1.86	-46.86
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC(C)C)N=C1	REAL250004788179	0	39	-1.0	-51.75	322.20	2.31	-49.44
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(SC)=C1	REAL250004788180	0	31	-1.0	-47.06	293.40	3.31	-43.75
CCCS(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004788181	0	27	-1.0	-47.62	273.27	1.60	-46.02
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004788182	0	33	-1.0	-48.38	294.43	3.58	-44.80
CCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004788183	0	34	-1.0	-54.04	292.06	3.59	-50.45
CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1C	REAL250004788184	0	30	-1.0	-48.33	280.23	3.38	-44.95
CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OCC	REAL250004788185	0	33	-1.0	-57.08	294.33	0.97	-56.11
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=C2)C=C1	REAL250004788186	0	34	-1.0	-50.76	303.27	4.65	-46.11
CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004788187	0	30	-1.0	-56.47	272.48	0.05	-56.42
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)N=C1	REAL250004788188	0	33	-1.0	-47.12	296.42	-0.10	-47.22
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC2CC2)N=C1	REAL250004788189	0	37	-1.0	-46.92	328.09	1.49	-45.43
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C(C)C)CC1	REAL250004788190	0	42	-1.0	-48.90	327.90	4.12	-44.78
CCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004788191	0	34	-1.0	-56.44	297.71	1.45	-54.99
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(F)=CC=C2OC1	REAL250004788192	0	33	-1.0	-49.03	299.68	2.80	-46.23
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1Cl	REAL250004788193	0	30	-1.0	-53.38	278.71	3.29	-50.09
CCCS(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004788194	0	39	-1.0	-46.93	297.62	3.26	-43.67
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)CC)C=C1	REAL250004788195	0	42	-1.0	-52.31	337.80	5.03	-47.28
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004788196	0	33	-1.0	-61.43	295.77	3.58	-57.85
CCCS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004788197	0	26	-1.0	-50.67	254.74	1.56	-49.11
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC2CCC2)=C1	REAL250004788198	0	37	-1.0	-50.76	322.92	1.47	-49.29
CCCS(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004788199	0	37	-1.0	-47.63	297.24	1.14	-46.49
CCCS(=O)(=O)[N-]C(=O)CN(C)CC1=CC=CC=C1	REAL250004788200	0	38	-1.0	-48.85	320.55	1.88	-46.97
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=N2)C=C1	REAL250004788201	0	33	-1.0	-54.15	300.82	2.09	-52.06
C=CC(CC(=O)[N-]S(=O)(=O)CCC)C1=CC=CC=C1	REAL250004788202	0	37	-1.0	-47.21	319.17	4.62	-42.59
CCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CC(C)=C1F	REAL250004788203	0	30	-1.0	-60.83	281.80	2.77	-58.06
CCCS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004788204	0	29	-1.0	-48.56	273.56	1.89	-46.67
CCCS(=O)(=O)[N-]C(=O)C1(C(=O)OCC)CC1	REAL250004788205	0	33	-1.0	-48.20	294.76	2.49	-45.71
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004788206	0	39	-1.0	-50.05	321.02	2.23	-47.82
CCCS(=O)(=O)[N-]C(=O)CN(CC)C1=CC=CC=C1	REAL250004788207	0	38	-1.0	-50.05	322.46	4.01	-46.04
CCCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C=N1	REAL250004788208	0	33	-1.0	-62.82	302.15	3.80	-59.02
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC(C)=CN12	REAL250004788209	0	33	-1.0	-56.74	293.25	3.49	-53.25
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)F	REAL250004788210	0	30	-1.0	-57.77	281.72	0.73	-57.04
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCC)N=N1	REAL250004788211	0	32	-1.0	-52.12	289.89	0.07	-52.05
CCCS(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004788212	0	35	-1.0	-54.42	296.67	3.71	-50.71
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004788213	0	30	-1.0	-46.23	269.88	2.93	-43.30
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(C)C)=N1	REAL250004788214	0	36	-1.0	-53.16	317.49	0.70	-52.46
CCCS(=O)(=O)[N-]C(=O)C1CCCC2=C1C=CS2	REAL250004788215	0	34	-1.0	-49.27	296.17	4.01	-45.26
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)S1	REAL250004788216	0	32	-1.0	-49.77	297.79	1.40	-48.37
CCCCN1N=CC(C(=O)[N-]S(=O)(=O)CCC)=C1C	REAL250004788217	0	39	-1.0	-51.17	332.21	2.80	-48.37
CCCS(=O)(=O)[N-]C(=O)CCCC1=C(C)C=CS1	REAL250004788218	0	36	-1.0	-48.99	321.51	4.06	-44.93
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004788219	0	28	-1.0	-47.24	268.52	-2.99	-50.23
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2N1	REAL250004788220	0	34	-1.0	-51.18	301.95	2.63	-48.55
CCCS(=O)(=O)[N-]C(=O)C1CCN(C(=O)CC)C1	REAL250004788221	0	37	-1.0	-54.79	313.91	1.20	-53.59
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C#N)=C2)CC1	REAL250004788222	0	35	-1.0	-50.85	311.84	5.05	-45.80
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004788223	0	35	-1.0	-49.53	302.55	2.29	-47.24
CCCS(=O)(=O)[N-]C(=O)C1CC1C1=C(C)C=CS1	REAL250004788224	0	34	-1.0	-49.35	309.53	3.93	-45.42
CCCS(=O)(=O)[N-]C(=O)CSCC1=CSC=N1	REAL250004788225	0	30	-1.0	-52.04	298.91	1.17	-50.87
CCCS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CC1	REAL250004788226	0	42	-1.0	-48.52	323.66	3.96	-44.56
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)N(C)C2=C1	REAL250004788227	0	34	-1.0	-50.79	305.43	1.14	-49.65
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1C	REAL250004788228	0	30	-1.0	-46.59	280.21	3.39	-43.20
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CO2)S1	REAL250004788229	0	31	-1.0	-51.53	301.27	3.09	-48.44
CCCS(=O)(=O)[N-]C(=O)CSCC1=CSC=N1	REAL250004788230	0	30	-1.0	-52.04	298.91	1.17	-50.87
CCCS(=O)(=O)[N-]C(=O)CCC(C)C1=CC=CC=C1	REAL250004788231	0	39	-1.0	-49.19	327.01	4.77	-44.42
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004788232	0	30	-1.0	-63.73	278.75	0.23	-63.50
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=C1F	REAL250004788233	0	35	-1.0	-58.47	304.20	2.72	-55.75
CCCS(=O)(=O)[N-]C(=O)CCCNC(=O)OCC	REAL250004788234	0	37	-1.0	-48.31	324.82	-0.71	-49.02
CCCS(=O)(=O)[N-]C(=O)CC1CCCCC1(C)C	REAL250004788235	0	42	-1.0	-49.01	316.40	3.70	-45.31
CCCS(=O)(=O)[N-]C(=O)CC1CSCCS1	REAL250004788236	0	32	-1.0	-48.89	292.25	2.67	-46.22
CCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004788237	0	34	-1.0	-53.42	290.91	1.55	-51.87
CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004788238	0	29	-1.0	-54.52	272.16	0.53	-53.99
CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CS1	REAL250004788239	0	29	-1.0	-49.08	272.10	0.60	-48.48
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1F	REAL250004788240	0	33	-1.0	-47.40	303.11	3.74	-43.66
CCCC1CC(C(=O)[N-]S(=O)(=O)CCC)CCO1	REAL250004788241	0	40	-1.0	-48.41	320.43	2.20	-46.21
CCCS(=O)(=O)[N-]C(=O)CCCC1=CSC=C1	REAL250004788242	0	33	-1.0	-48.40	302.72	3.34	-45.06
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004788243	0	32	-1.0	-48.67	288.00	2.65	-46.02
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004788244	0	32	-1.0	-51.18	287.97	2.65	-48.53
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CC)C=C1	REAL250004788245	0	35	-1.0	-53.10	310.50	3.53	-49.57
CCCS(=O)(=O)[N-]C(=O)CCCCCCC(C)=O	REAL250004788246	0	40	-1.0	-51.42	340.53	3.65	-47.77
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1F	REAL250004788247	0	32	-1.0	-53.43	292.50	2.69	-50.74
CCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004788248	0	33	-1.0	-50.97	292.49	2.10	-48.87
CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004788249	0	29	-1.0	-64.70	275.11	1.31	-63.39
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(=O)OC)C=N1	REAL250004788250	0	31	-1.0	-45.47	293.90	-0.89	-46.36
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004788251	0	33	-1.0	-49.82	292.40	2.50	-47.32
CCCS(=O)(=O)[N-]C(=O)[C@H](OC)C1=CC=CC=C1	REAL250004788252	0	34	-1.0	-53.20	301.98	2.89	-50.31
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1Cl	REAL250004788253	0	33	-1.0	-53.72	295.67	3.83	-49.89
CCCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004788254	0	37	-1.0	-50.72	303.40	5.49	-45.23
CCCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004788255	0	31	-1.0	-51.27	272.76	2.14	-49.13
CCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)NC(C)=O	REAL250004788256	0	39	-1.0	-58.97	321.28	1.51	-57.46
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC2CC2)C=C1	REAL250004788257	0	35	-1.0	-50.78	318.61	4.87	-45.91
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC2=CC=CC=C21	REAL250004788258	0	35	-1.0	-52.31	305.17	3.16	-49.15
CCCS(=O)(=O)[N-]C(=O)CCCCC(C)CC	REAL250004788259	0	41	-1.0	-47.38	331.63	4.12	-43.26
CCCS(=O)(=O)[N-]C(=O)CN(C)C1CCSC1	REAL250004788260	0	36	-1.0	-46.55	304.34	0.57	-45.98
CCCS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004788260	1	37	0.0	-41.55	304.75	2.76	-38.79
CCCS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004788260	1	37	0.0	-40.55	306.14	2.78	-37.77
CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)ON=C1C	REAL250004788261	0	33	-1.0	-48.92	300.28	2.59	-46.33
CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)C=C1C	REAL250004788262	0	39	-1.0	-50.39	325.34	4.52	-45.87
CCCS(=O)(=O)[N-]C(=O)C(C)CCCC1=CC=CC=C1	REAL250004788263	0	42	-1.0	-48.77	351.40	5.71	-43.06
CCCS(=O)(=O)[N-]C(=O)COCCCOC	REAL250004788264	0	34	-1.0	-52.02	299.58	-0.06	-52.08
CCCCCC(CC)C(=O)[N-]S(=O)(=O)CCC	REAL250004788265	0	41	-1.0	-48.88	330.42	4.16	-44.72
CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(C)C=C1	REAL250004788266	0	39	-1.0	-48.60	328.98	4.77	-43.83
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004788267	0	26	-1.0	-52.20	260.17	0.77	-51.43
CCCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)OC)CC1	REAL250004788268	0	39	-1.0	-48.84	326.65	3.03	-45.81
CCCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)N(C)CC	REAL250004788269	0	41	-1.0	-50.52	333.73	2.32	-48.20
CCCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)[N@H+](C)CC	REAL250004788269	1	42	0.0	-38.41	331.62	4.48	-33.93
CCCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)[N@@H+](C)CC	REAL250004788269	1	42	0.0	-38.34	331.49	4.45	-33.89
CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004788270	0	35	-1.0	-47.96	290.97	1.95	-46.01
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C2NC=CC2=C1	REAL250004788271	0	37	-1.0	-51.94	322.61	3.68	-48.26
CCCS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004788272	0	27	-1.0	-51.76	264.64	0.11	-51.65
CCCS(=O)(=O)[N-]C(=O)C(CC)C1=CC=C(OC)C=C1	REAL250004788273	0	40	-1.0	-49.55	335.82	3.31	-46.24
C=CCCOCCCCC(=O)[N-]S(=O)(=O)CCC	REAL250004788274	0	40	-1.0	-47.27	342.67	2.80	-44.47
CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)CC)C(C)=C1	REAL250004788275	0	39	-1.0	-59.92	331.07	2.59	-57.33
CCCS(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004788276	0	33	-1.0	-47.98	297.72	3.65	-44.33
CCCS(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004788277	0	36	-1.0	-47.64	303.66	0.98	-46.66
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C(=O)OC	REAL250004788278	0	36	-1.0	-58.06	317.30	3.20	-54.86
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004788279	0	34	0.0	-61.77	297.73	4.30	-57.47
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=NC=C2C=C1	REAL250004788279	1	33	-1.0	-47.07	288.36	3.94	-43.13
CCCS(=O)(=O)[N-]C(=O)CSC1=NN=NN1C	REAL250004788280	0	29	-1.0	-45.00	283.06	-0.57	-45.57
CCCS(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C21	REAL250004788281	0	36	-1.0	-50.93	307.88	2.30	-48.63
CCCS(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004788282	0	35	-1.0	-50.09	300.65	3.08	-47.01
CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C(F)(F)F	REAL250004788283	0	29	-1.0	-56.59	273.61	1.29	-55.30
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(SC)=C1	REAL250004788284	0	30	-1.0	-49.97	286.12	1.63	-48.34
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C(CC)=C1	REAL250004788285	0	39	-1.0	-54.18	324.38	4.80	-49.38
CCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=CC(C)=C1	REAL250004788286	0	39	-1.0	-48.69	334.06	4.96	-43.73
CCCS(=O)(=O)[N-]C(=O)C1=C2C=NN(C)C2=NC(C)=C1	REAL250004788287	0	35	-1.0	-50.75	311.02	1.88	-48.87
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1OC	REAL250004788288	0	33	-1.0	-56.95	294.08	0.67	-56.28
CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004788289	0	30	-1.0	-56.83	273.62	-0.26	-57.09
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004788290	0	35	-1.0	-48.75	297.55	1.95	-46.80
CCCC(CCC)CC(=O)[N-]S(=O)(=O)CCC	REAL250004788291	0	41	-1.0	-48.34	323.37	3.88	-44.46
CCCS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004788292	0	29	-1.0	-47.61	270.96	1.78	-45.83
CCCC(=CC(=O)[N-]S(=O)(=O)CCC)CCC	REAL250004788293	0	39	-1.0	-49.36	318.30	3.99	-45.37
CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004788294	0	31	-1.0	-55.05	283.50	0.69	-54.36
CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004788295	0	35	-1.0	-49.36	293.64	2.00	-47.36
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=S=NC2=C1	REAL250004788296	0	28	-1.0	-49.78	271.59	0.59	-49.19
CCCS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004788297	0	32	-1.0	-47.16	280.71	2.52	-44.64
CCCS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004788298	0	33	-1.0	-48.93	292.30	2.39	-46.54
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(OC)C(C)=C1	REAL250004788299	0	37	-1.0	-51.70	320.97	3.15	-48.55
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)NC1=O	REAL250004788300	0	33	-1.0	-65.96	287.86	0.72	-65.24
CCCS(=O)(=O)[N-]C(=O)CN1C(C)=NC2=CC=CC=C21	REAL250004788301	0	36	-1.0	-52.75	316.96	3.67	-49.08
CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C2CC2)C(C)=C1	REAL250004788302	0	40	-1.0	-60.35	344.35	3.49	-56.86
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004788303	0	31	-1.0	-45.10	275.68	0.80	-44.30
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC2CC2)C(C)=C1	REAL250004788304	0	41	-1.0	-57.78	344.88	5.14	-52.64
CCCS(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004788305	0	30	-1.0	-61.86	278.44	1.30	-60.56
CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004788306	0	36	-1.0	-49.91	303.93	3.86	-46.05
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC#N	REAL250004788307	0	34	-1.0	-46.97	306.41	3.71	-43.26
C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCC	REAL250004788308	0	34	-1.0	-62.67	305.57	2.25	-60.42
CCCS(=O)(=O)[N-]C(=O)C(CC#N)C1=CC=CC=C1	REAL250004788309	0	34	-1.0	-48.36	304.95	4.02	-44.34
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1CC	REAL250004788310	0	33	-1.0	-53.12	291.48	1.23	-51.89
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)N=C1	REAL250004788311	0	36	-1.0	-52.05	309.81	1.95	-50.10
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC(C)=CC(C)=C1	REAL250004788312	0	37	-1.0	-51.54	322.57	4.66	-46.88
CCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004788313	0	34	-1.0	-58.77	300.72	0.10	-58.67
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(OC)=C1	REAL250004788314	0	31	-1.0	-47.98	292.95	2.10	-45.88
CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1CC	REAL250004788315	0	33	-1.0	-51.00	311.17	1.54	-49.46
CCCS(=O)(=O)[N-]C(=O)C1CC1C1=CC=C(C#N)C=C1	REAL250004788316	0	35	-1.0	-49.44	318.60	4.59	-44.85
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004788317	0	32	-1.0	-47.87	286.07	1.85	-46.02
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004788318	0	32	-1.0	-52.28	283.22	2.55	-49.73
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=CC=CN=C21	REAL250004788319	0	35	-1.0	-58.54	309.85	3.35	-55.19
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004788320	0	32	-1.0	-52.45	288.58	2.62	-49.83
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OCC	REAL250004788321	0	35	-1.0	-55.17	303.78	2.75	-52.42
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCOC2)=C1	REAL250004788322	0	38	-1.0	-53.48	321.77	2.87	-50.61
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1F	REAL250004788323	0	31	-1.0	-60.56	281.30	1.60	-58.96
CCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC2=CC=CC=C21	REAL250004788324	0	36	-1.0	-57.08	319.99	4.02	-53.06
CCCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004788325	0	39	-1.0	-50.04	305.98	3.27	-46.77
CCCS(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004788326	0	30	-1.0	-49.52	279.71	0.61	-48.91
CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=C(Cl)C=C1F	REAL250004788327	0	27	-1.0	-46.30	274.58	2.87	-43.43
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2OCCO2)=C1	REAL250004788328	0	36	-1.0	-55.49	314.75	1.89	-53.60
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2C	REAL250004788329	0	33	-1.0	-66.28	300.69	2.68	-63.60
CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(F)=C1	REAL250004788330	0	32	-1.0	-45.17	292.50	1.92	-43.25
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=COC=C2)=C1	REAL250004788331	0	34	-1.0	-54.87	306.39	3.84	-51.03
CCCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2C1	REAL250004788332	0	43	-1.0	-49.55	333.81	4.72	-44.83
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004788333	0	27	-1.0	-46.09	270.03	2.82	-43.27
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004788334	0	30	-1.0	-52.78	274.73	3.64	-49.14
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004788334	1	31	0.0	-65.66	278.16	4.14	-61.52
CCCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004788335	0	31	-1.0	-44.92	279.89	-2.16	-47.08
CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(OC)C=C1	REAL250004788336	0	40	-1.0	-48.41	337.10	3.39	-45.02
CCCS(=O)(=O)[N-]C(=O)CCCSC(C)(C)C	REAL250004788337	0	39	-1.0	-49.16	332.40	3.84	-45.32
CCCS(=O)(=O)[N-]C(=O)CC(C)C1=C(C)ON=C1C	REAL250004788338	0	38	-1.0	-45.62	316.39	2.63	-42.99
CCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C1=CC=CC=C1	REAL250004788339	0	42	-1.0	-50.35	338.77	4.97	-45.38
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004788340	0	32	-1.0	-51.74	283.60	2.55	-49.19
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004788341	0	32	-1.0	-56.52	284.14	2.69	-53.83
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004788342	0	32	-1.0	-46.91	286.12	1.87	-45.04
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004788343	0	32	-1.0	-50.90	285.42	1.86	-49.04
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CN=N2)=C1	REAL250004788344	0	33	-1.0	-64.36	299.86	2.15	-62.21
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2CCCC2)N=C1	REAL250004788345	0	40	-1.0	-51.95	332.85	3.31	-48.64
CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC(C)=CC=C2O1	REAL250004788346	0	32	-1.0	-53.72	293.39	1.33	-52.39
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(C)N=C2C=C1	REAL250004788347	0	35	-1.0	-52.42	310.16	3.23	-49.19
C=C(C)C(CC(=O)[N-]S(=O)(=O)CCC)OCC	REAL250004788348	0	37	-1.0	-50.03	317.74	2.55	-47.48
CCCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004788349	0	37	-1.0	-50.62	319.24	4.86	-45.76
CCCS(=O)(=O)[N-]C(=O)C(C)C1=C(F)C=CC=C1F	REAL250004788350	0	33	-1.0	-53.21	294.08	3.33	-49.88
CCCS(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1	REAL250004788351	0	36	-1.0	-50.15	311.51	1.82	-48.33
CCCS(=O)(=O)[N-]C(=O)CC1CCC(OC)CC1	REAL250004788352	0	40	-1.0	-49.05	320.06	2.22	-46.83
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(F)=CC=C2N=C1	REAL250004788353	0	32	-1.0	-47.55	295.18	2.70	-44.85
CCCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N(C)N=C1	REAL250004788354	0	34	-1.0	-54.52	301.59	1.62	-52.90
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(COC)S1	REAL250004788355	0	33	-1.0	-49.81	306.22	-0.36	-50.17
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004788356	0	32	-1.0	-56.31	290.84	2.74	-53.57
CCCS(=O)(=O)[N-]C(=O)C(CC)C1=CC=C(F)C=C1	REAL250004788357	0	36	-1.0	-46.89	312.74	4.08	-42.81
CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(OC(F)F)=C1	REAL250004788358	0	31	-1.0	-58.49	293.42	-1.21	-59.70
CCCS(=O)(=O)[N-]C(=O)CC1=C(C)OC2=CC=CC=C21	REAL250004788359	0	36	-1.0	-53.42	318.12	3.97	-49.45
CCCS(=O)(=O)[N-]C(=O)C(CC)C1CCC(C)CC1	REAL250004788360	0	45	-1.0	-48.84	343.35	5.41	-43.43
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(CC)O1	REAL250004788361	0	34	-1.0	-51.93	305.81	3.13	-48.80
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(Cl)=N1	REAL250004788362	0	30	-1.0	-51.93	289.09	0.14	-51.79
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NN=CO2)=C1	REAL250004788363	0	32	-1.0	-60.42	298.37	-1.84	-62.26
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CN=C2)=C1	REAL250004788364	0	33	-1.0	-48.67	300.81	3.95	-44.72
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(SCC)=C1	REAL250004788365	0	33	-1.0	-49.97	307.58	2.50	-47.47
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004788366	0	34	-1.0	-51.36	296.91	2.05	-49.31
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004788367	0	29	-1.0	-56.10	268.88	1.02	-55.08
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004788367	1	29	-1.0	-43.78	267.88	1.23	-42.55
CCCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004788368	0	28	-1.0	-45.98	262.36	-1.19	-47.17
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)S1	REAL250004788369	0	33	-1.0	-51.85	301.48	3.33	-48.52
CCCOC1=CC=CC(CC(=O)[N-]S(=O)(=O)CCC)=C1	REAL250004788370	0	40	-1.0	-50.68	342.70	3.85	-46.83
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(=O)OC)=C1	REAL250004788371	0	32	-1.0	-50.48	297.38	1.10	-49.38
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCC2)N=C1	REAL250004788372	0	38	-1.0	-49.31	321.20	2.17	-47.14
CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CN=C1	REAL250004788373	0	34	-1.0	-48.61	306.47	1.70	-46.91
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004788374	0	34	-1.0	-56.90	294.43	0.72	-56.18
CCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)N=C1C	REAL250004788375	0	34	-1.0	-53.03	293.21	0.19	-52.84
CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=C1	REAL250004788376	0	30	-1.0	-56.66	281.94	3.59	-53.07
CCCS(=O)(=O)[N-]C(=O)COC1CCCCC1CC	REAL250004788377	0	43	-1.0	-51.79	344.17	4.02	-47.77
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC([N+](=O)[O-])=C1	REAL250004788378	0	32	-1.0	-49.11	298.06	3.50	-45.61
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(C)(C)C)C=C1	REAL250004788379	0	42	-1.0	-49.00	346.05	5.15	-43.85
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=C1	REAL250004788380	0	36	-1.0	-48.86	312.73	4.27	-44.59
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2CC2)O1	REAL250004788381	0	33	-1.0	-50.44	296.02	-0.24	-50.68
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2COCC2=C1	REAL250004788382	0	35	-1.0	-48.50	305.81	2.13	-46.37
CCCS(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004788383	0	41	-1.0	-48.80	325.23	3.60	-45.20
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004788384	0	32	-1.0	-48.21	290.49	0.83	-47.38
CCCS(=O)(=O)[N-]C(=O)CC1CCOC(C)(C)C1	REAL250004788385	0	40	-1.0	-47.12	315.49	1.83	-45.29
CCCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CO1	REAL250004788386	0	31	-1.0	-47.88	288.42	-1.35	-49.23
CCCS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004788387	0	33	-1.0	-47.61	276.32	-2.20	-49.81
CCCS(=O)(=O)[N-]C(=O)C(C(C)C)[NH+]1CCCCC1	REAL250004788388	0	45	0.0	-38.68	337.42	4.31	-34.37
CCCS(=O)(=O)[N-]C(=O)C(C(C)C)N1CCCCC1	REAL250004788388	1	44	-1.0	-47.37	332.48	2.89	-44.48
CCCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004788389	0	41	0.0	-34.88	310.04	2.94	-31.94
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=C1Cl	REAL250004788390	0	33	-1.0	-53.31	299.04	3.93	-49.38
CCCS(=O)(=O)[N-]C(=O)CC1CCOC(C(C)C)C1	REAL250004788391	0	43	-1.0	-46.51	331.86	2.65	-43.86
CCCS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004788392	0	28	-1.0	-54.81	268.36	-3.01	-57.82
CCCS(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004788393	0	35	-1.0	-55.48	304.93	3.27	-52.21
CCCS(=O)(=O)[N-]C(=O)CC1CCOC(CC)C1	REAL250004788394	0	40	-1.0	-46.80	322.71	2.27	-44.53
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004788395	0	30	-1.0	-58.37	274.53	1.41	-56.96
CCCS(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004788396	0	39	-1.0	-46.17	287.39	3.68	-42.49
CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004788397	0	27	-1.0	-47.77	269.21	-0.44	-48.21
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=NO1	REAL250004788398	0	29	-1.0	-43.11	281.35	0.18	-42.93
CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(CC)=C1	REAL250004788399	0	33	-1.0	-59.36	292.68	1.13	-58.23
CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004788400	0	30	-1.0	-53.47	278.63	-0.26	-53.73
CCCS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004788401	0	33	-1.0	-48.07	276.51	-2.46	-50.53
CCCS(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004788402	0	30	-1.0	-52.33	279.06	0.74	-51.59
CCCS(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004788403	0	39	-1.0	-49.76	306.64	3.36	-46.40
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCC)C=N1	REAL250004788404	0	33	-1.0	-50.85	294.89	1.57	-49.28
CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004788405	0	33	-1.0	-50.89	289.45	2.74	-48.15
CCCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004788406	0	33	-1.0	-49.68	286.77	3.35	-46.33
CCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004788407	0	33	-1.0	-49.61	286.75	3.34	-46.27
CCCS(=O)(=O)[N-]C(=O)C1CCOC(CC)C1	REAL250004788408	0	37	-1.0	-49.01	305.02	1.57	-47.44
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)C)N=C1	REAL250004788409	0	36	-1.0	-50.77	310.24	2.38	-48.39
CCCS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004788410	0	36	-1.0	-49.39	307.13	1.39	-48.00
CCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=C1C	REAL250004788411	0	39	-1.0	-53.29	329.87	2.51	-50.78
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC(C)C)C=N1	REAL250004788412	0	35	-1.0	-48.47	312.26	-1.18	-49.65
CCCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=C1C	REAL250004788413	0	37	-1.0	-50.96	325.19	0.43	-50.53
CCCS(=O)(=O)[N-]C(=O)C12CC(C3=CC=CC=C3)(C1)C2	REAL250004788414	0	38	-1.0	-50.55	327.54	5.34	-45.21
CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004788415	0	32	-1.0	-57.28	284.49	-1.03	-58.31
CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004788416	0	34	-1.0	-49.38	292.17	3.89	-45.49
CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=C(OC)C=C21	REAL250004788417	0	38	-1.0	-53.76	318.93	3.46	-50.30
CCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004788418	0	37	-1.0	-57.90	305.81	2.06	-55.84
CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1[N+](=O)[O-]	REAL250004788419	0	32	-1.0	-64.74	296.42	2.16	-62.58
CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=CS1	REAL250004788420	0	27	-1.0	-50.94	272.22	2.27	-48.67
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004788421	0	37	-1.0	-52.28	313.18	4.84	-47.44
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004788422	0	32	-1.0	-50.90	285.42	1.86	-49.04
CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004788423	0	24	-1.0	-48.13	255.52	1.68	-46.45
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004788424	0	31	-1.0	-48.45	280.40	1.66	-46.79
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2NC(=O)NC2=C1	REAL250004788425	0	34	-1.0	-48.91	305.63	-0.35	-49.26
CCCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCC	REAL250004788426	0	36	-1.0	-62.30	314.16	2.46	-59.84
CCCS(=O)(=O)[N-]C(=O)C1=NC=CN2C=C(C)N=C12	REAL250004788427	0	32	-1.0	-67.07	291.79	1.67	-65.40
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)(F)F)N=C1	REAL250004788428	0	30	-1.0	-51.23	291.26	1.31	-49.92
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(C)=O)=C1C	REAL250004788429	0	37	-1.0	-52.69	316.13	2.01	-50.68
CCCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004788430	0	24	-1.0	-48.96	255.66	1.73	-47.23
CCCS(=O)(=O)[N-]C(=O)CCCCC1=NNN=C1	REAL250004788431	0	35	-1.0	-49.33	308.03	0.26	-49.07
CCCS(=O)(=O)[N-]C(=O)CCCCC1=CNN=N1	REAL250004788431	1	35	-1.0	-53.58	308.12	0.34	-53.24
CCCS(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004788432	0	37	-1.0	-52.72	297.92	1.20	-51.52
CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1(C)C	REAL250004788433	0	41	-1.0	-48.25	317.73	2.63	-45.62
CCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)CCC	REAL250004788434	0	44	-1.0	-50.14	344.92	4.34	-45.80
CCCS(=O)(=O)[N-]C(=O)CC1=CN(CC)N=C1	REAL250004788435	0	33	-1.0	-51.31	294.19	1.49	-49.82
CCCS(=O)(=O)[N-]C(=O)C1=CC(NC(C)=O)=CC=C1C	REAL250004788436	0	37	-1.0	-63.49	319.99	1.76	-61.73
CCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004788437	0	33	-1.0	-51.50	292.03	1.33	-50.17
CCCS(=O)(=O)[N-]C(=O)C1CCCC(C(N)=O)C1	REAL250004788438	0	37	-1.0	-50.50	301.21	-1.15	-51.65
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC	REAL250004788439	0	36	-1.0	-49.72	305.58	3.98	-45.74
CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCCC2	REAL250004788440	0	36	-1.0	-55.07	299.07	2.57	-52.50
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(C)=O)C1(C)C	REAL250004788441	0	38	-1.0	-57.42	302.93	3.10	-54.32
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1OC	REAL250004788442	0	34	-1.0	-58.74	296.18	3.31	-55.43
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004788443	0	30	-1.0	-53.82	283.36	2.59	-51.23
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=C(C)C=C2O1	REAL250004788444	0	36	-1.0	-53.20	315.92	3.75	-49.45
CCCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2F)CC1	REAL250004788445	0	37	-1.0	-57.59	325.14	4.90	-52.69
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2C)CCC1	REAL250004788446	0	40	-1.0	-51.45	326.09	4.76	-46.69
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCOC	REAL250004788447	0	34	-1.0	-47.36	301.88	0.31	-47.05
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)CCC	REAL250004788448	0	37	-1.0	-51.58	306.54	1.39	-50.19
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](CC)CC1	REAL250004788449	0	39	-1.0	-49.00	311.06	3.65	-45.35
CCCS(=O)(=O)[N-]C(=O)C1COC2=CC(C)=C(C)C=C21	REAL250004788450	0	38	-1.0	-53.22	322.68	3.07	-50.15
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C=N1	REAL250004788451	0	30	-1.0	-54.40	282.57	-0.12	-54.52
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=C(C)N=C1C	REAL250004788452	0	37	-1.0	-45.83	316.25	2.11	-43.72
CCCS(=O)(=O)[N-]C(=O)C1=NN(CCOC)C=C1	REAL250004788453	0	34	-1.0	-57.13	306.29	-0.18	-57.31
CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004788454	0	31	-1.0	-56.54	275.05	-1.75	-58.29
C=CCSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC	REAL250004788455	0	35	-1.0	-55.46	317.46	4.62	-50.84
CCCS(=O)(=O)[N-]C(=O)C1(CC2=CC=C(F)C=C2)CC1	REAL250004788456	0	37	-1.0	-48.23	309.76	5.57	-42.66
CCCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004788457	0	29	-1.0	-42.24	276.89	2.09	-40.15
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CCC)C(C)=N1	REAL250004788458	0	39	-1.0	-52.20	334.52	2.91	-49.29
CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NN1C	REAL250004788459	0	33	-1.0	-52.48	291.41	2.64	-49.84
CCCS(=O)(=O)[N-]C(=O)C1(OC)CCCCC1	REAL250004788460	0	37	-1.0	-49.15	296.39	1.43	-47.72
CCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004788461	0	37	-1.0	-53.26	298.44	2.24	-51.02
CCCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004788462	0	29	-1.0	-52.69	269.33	0.08	-52.61
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC2CC2)O1	REAL250004788463	0	36	-1.0	-49.58	317.66	0.48	-49.10
CCCS(=O)(=O)[N-]C(=O)CC1CC(OCC)C1	REAL250004788464	0	37	-1.0	-52.19	312.97	1.86	-50.33
CCCS(=O)(=O)[N-]C(=O)C1=NNC2=C1CCCCC2	REAL250004788465	0	37	-1.0	-58.21	302.82	1.38	-56.83
CCCS(=O)(=O)[N-]C(=O)C1=C2CCCCCC2=NN1	REAL250004788465	1	37	-1.0	-48.91	302.84	1.37	-47.54
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=C2)N=C1	REAL250004788466	0	33	-1.0	-47.55	300.51	3.92	-43.63
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CCC	REAL250004788467	0	42	0.0	-38.55	326.73	3.55	-35.00
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CCC	REAL250004788467	1	42	0.0	-38.52	326.70	3.54	-34.98
CCCN1CCCCC1C(=O)[N-]S(=O)(=O)CCC	REAL250004788467	1	41	-1.0	-51.60	323.89	1.35	-50.25
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N(CC)CC)N=C1	REAL250004788468	0	40	-1.0	-52.23	339.57	3.97	-48.26
CCCS(=O)(=O)[N-]C(=O)C[C@H]1C[C@@H](C(C)=O)C1(C)C	REAL250004788469	0	41	-1.0	-48.79	332.73	3.43	-45.36
C=CCC(C(=O)[N-]S(=O)(=O)CCC)C1=CC=CC=C1	REAL250004788470	0	37	-1.0	-49.06	316.28	5.16	-43.90
CCCS(=O)(=O)[N-]C(=O)C=CC1=CN=C(OC)N=C1	REAL250004788471	0	33	-1.0	-49.08	301.68	-1.93	-51.01
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(COC)=C1	REAL250004788472	0	37	-1.0	-49.67	324.91	2.55	-47.12
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004788473	0	33	-1.0	-46.49	291.50	1.17	-45.32
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC2=C1OCO2	REAL250004788474	0	36	-1.0	-52.38	317.30	2.29	-50.09
CCCS(=O)(=O)[N-]C(=O)C1=COC(OCC)=N1	REAL250004788475	0	30	-1.0	-51.00	279.50	-3.42	-54.42
CCCS(=O)(=O)[N-]C(=O)C1CCCCS1(=O)=O	REAL250004788476	0	33	-1.0	-63.70	291.55	-1.53	-65.23
CCCS(=O)(=O)[N-]C(=O)[C@H](C)OCC1=CC=CC=C1	REAL250004788477	0	37	-1.0	-53.07	324.54	3.81	-49.26
CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004788478	0	34	-1.0	-54.64	302.11	1.39	-53.25
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(Cl)=C1	REAL250004788479	0	29	-1.0	-45.29	281.11	1.51	-43.78
CCCS(=O)(=O)[N-]C(=O)C1=COC2=CC(C)=C(C)C=C12	REAL250004788480	0	36	-1.0	-56.89	314.58	3.70	-53.19
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004788481	0	28	-1.0	-57.99	270.70	2.49	-55.50
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)CCC	REAL250004788482	0	44	0.0	-39.12	349.14	4.29	-34.83
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)CCC	REAL250004788482	1	44	0.0	-39.09	349.14	4.29	-34.80
CCCCCCN(C)CC(=O)[N-]S(=O)(=O)CCC	REAL250004788482	1	43	-1.0	-47.43	347.42	2.04	-45.39
CCCS(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O	REAL250004788483	0	37	-1.0	-59.84	309.07	2.21	-57.63
CCCS(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1OC	REAL250004788484	0	34	-1.0	-50.99	304.56	2.26	-48.73
CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=N1	REAL250004788485	0	34	-1.0	-52.38	307.95	1.82	-50.56
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004788486	0	33	-1.0	-49.64	286.76	3.35	-46.29
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(S(C)=O)=C1	REAL250004788487	0	32	-1.0	-51.80	299.66	0.83	-50.97
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC(=O)OC)=C1	REAL250004788488	0	36	-1.0	-58.79	324.41	3.68	-55.11
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NNC=N2)C=C1	REAL250004788489	0	33	-1.0	-55.85	302.51	3.13	-52.72
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NN=CN2)C=C1	REAL250004788489	1	33	-1.0	-57.13	300.95	3.46	-53.67
CCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)CC(C)(C)C	REAL250004788490	0	42	-1.0	-44.80	342.55	1.07	-43.73
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(OCC)C=N1	REAL250004788491	0	32	-1.0	-48.13	292.13	-2.11	-50.24
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004788492	0	28	-1.0	-45.04	283.64	3.05	-41.99
C=CCCC(C(=O)[N-]S(=O)(=O)CCC)C1=CC=CC=C1	REAL250004788493	0	40	-1.0	-50.67	342.01	5.34	-45.33
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C(CC)=C1	REAL250004788494	0	36	-1.0	-46.99	314.11	2.46	-44.53
CCCS(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004788495	0	27	-1.0	-47.29	272.22	2.40	-44.89
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004788496	0	32	-1.0	-56.68	286.41	1.62	-55.06
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004788497	0	36	-1.0	-56.12	306.04	2.82	-53.30
CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC(C)=CC=C2O1	REAL250004788498	0	38	-1.0	-54.13	323.68	4.40	-49.73
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1CC	REAL250004788499	0	40	-1.0	-51.33	335.20	5.41	-45.92
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004788500	0	31	-1.0	-48.93	281.90	3.09	-45.84
CCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004788501	0	33	-1.0	-47.34	283.12	2.51	-44.83
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004788502	0	31	-1.0	-50.89	287.43	3.14	-47.75
CCCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004788503	0	31	-1.0	-61.60	285.44	0.06	-61.54
CCCS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004788504	0	28	-1.0	-50.36	269.58	1.60	-48.76
CCCS(=O)(=O)[N-]C(=O)C1C2C3CC4C5CC(C2C35)C41	REAL250004788505	0	40	-1.0	-52.69	305.33	4.38	-48.31
CCCS(=O)(=O)[N-]C(=O)C1CCCCC1CC	REAL250004788506	0	39	-1.0	-48.19	299.98	3.35	-44.84
CCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(OC)C=C12	REAL250004788507	0	34	-1.0	-60.32	305.04	1.76	-58.56
CCCS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004788508	0	34	-1.0	-51.62	296.15	4.10	-47.52
CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004788509	0	36	-1.0	-46.67	295.78	2.87	-43.80
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CN=N2)=C1	REAL250004788510	0	32	-1.0	-56.58	295.03	0.34	-56.24
CCCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004788511	0	40	0.0	-55.93	320.20	3.61	-52.32
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(N(C)C)=C1	REAL250004788512	0	41	-1.0	-49.47	342.78	4.03	-45.44
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004788513	0	27	-1.0	-44.93	277.11	2.56	-42.37
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C1CC1	REAL250004788514	0	35	-1.0	-47.02	306.43	2.47	-44.55
CCCS(=O)(=O)[N-]C(=O)C1=CSC2=CC(C)=CC=C12	REAL250004788515	0	33	-1.0	-55.06	303.08	4.14	-50.92
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1C	REAL250004788516	0	30	-1.0	-48.94	277.34	3.30	-45.64
CCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004788517	0	29	-1.0	-55.46	274.28	0.53	-54.93
CCCS(=O)(=O)[N-]C(=O)C1CCCC2=NN(C)C=C21	REAL250004788518	0	37	-1.0	-51.23	309.78	2.47	-48.76
CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004788519	0	28	-1.0	-42.93	268.90	1.44	-41.49
CCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004788520	0	33	-1.0	-45.41	286.21	2.65	-42.76
CCCS(=O)(=O)[N-]C(=O)CC1CC(C2=CC=CC=C2)C1	REAL250004788521	0	40	-1.0	-48.70	334.57	5.41	-43.29
CCCS(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004788522	0	40	-1.0	-47.97	324.66	2.19	-45.78
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004788523	0	37	-1.0	-54.09	313.19	4.82	-49.27
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1SC	REAL250004788524	0	31	-1.0	-51.95	293.23	3.35	-48.60
CCCS(=O)(=O)[N-]C(=O)C(OC)C1=CN(C)N=C1	REAL250004788525	0	34	-1.0	-55.16	305.70	0.62	-54.54
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C(C)=O)=C1	REAL250004788526	0	35	-1.0	-48.71	304.96	3.36	-45.35
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004788527	0	30	-1.0	-48.45	278.17	1.81	-46.64
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2CC2)S1	REAL250004788528	0	33	-1.0	-50.26	302.45	2.11	-48.15
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=CC=C12	REAL250004788529	0	33	-1.0	-50.27	294.43	4.50	-45.77
CCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004788530	0	30	-1.0	-45.87	266.70	1.90	-43.97
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1=COC=C1	REAL250004788531	0	34	-1.0	-55.31	308.06	1.55	-53.76
CCCS(=O)(=O)[N-]C(=O)CC1=C(C)SC(C)=N1	REAL250004788532	0	32	-1.0	-52.58	296.09	1.23	-51.35
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(C2CC2)=C1	REAL250004788533	0	38	-1.0	-53.35	324.93	3.71	-49.64
CCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CS1	REAL250004788534	0	32	-1.0	-48.49	297.83	1.34	-47.15
CCCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=NC=C2)C=C1	REAL250004788535	0	33	-1.0	-57.19	302.23	1.53	-55.66
CCCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=[NH+]C=C2)C=C1	REAL250004788535	1	34	0.0	-80.49	305.60	1.99	-78.50
CCCS(=O)(=O)[N-]C(=O)[C@@H](CC1CCC1)NC(C)=O	REAL250004788536	0	40	-1.0	-59.28	328.44	2.22	-57.06
CCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004788537	0	38	0.0	-38.24	290.57	2.37	-35.87
CCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004788537	1	37	-1.0	-46.08	289.86	0.09	-45.99
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004788538	0	31	-1.0	-46.82	283.68	0.86	-45.96
CCCS(=O)(=O)[N-]C(=O)C(C1=CC=CN=C1)C(C)C	REAL250004788539	0	38	-1.0	-50.51	316.28	3.33	-47.18
CCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1=CC=CC=C1	REAL250004788540	0	37	-1.0	-51.19	313.67	4.65	-46.54
CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F	REAL250004788541	0	32	-1.0	-40.30	277.97	1.89	-38.41
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C(=O)OC)CC1	REAL250004788542	0	39	-1.0	-48.85	326.65	3.03	-45.82
CCCS(=O)(=O)[N-]C(=O)C1=NC=CN=C1SCC	REAL250004788543	0	32	-1.0	-54.76	298.01	0.54	-54.22
CCCS(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004788544	0	30	-1.0	-56.93	285.59	1.05	-55.88
CCCS(=O)(=O)[N-]C(=O)C(C)N(C)CC(F)(F)F	REAL250004788545	0	34	-1.0	-49.80	293.32	-0.04	-49.84
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=C(F)C=C12	REAL250004788546	0	34	-1.0	-63.06	308.00	3.92	-59.14
CCCS(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004788547	0	33	-1.0	-52.55	294.72	-0.52	-53.07
CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004788548	0	31	-1.0	-49.36	280.20	-0.00	-49.36
CCCS(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=C2	REAL250004788549	0	37	-1.0	-48.06	311.91	2.20	-45.86
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004788550	0	34	-1.0	-48.52	304.17	4.26	-44.26
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)=NC2=C1	REAL250004788551	0	32	-1.0	-54.59	291.05	-0.09	-54.68
CCCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)OC2=CC=C1	REAL250004788552	0	32	-1.0	-64.51	290.65	0.12	-64.39
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCOCC1	REAL250004788553	0	40	-1.0	-49.96	308.86	1.46	-48.50
CCCS(=O)(=O)[N-]C(=O)C1CCCN1C1=CC=CC=C1	REAL250004788554	0	39	-1.0	-55.53	320.92	2.69	-52.84
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(Cl)=C1F	REAL250004788555	0	30	-1.0	-55.38	286.88	3.38	-52.00
CCCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004788556	0	40	-1.0	-50.52	306.37	3.77	-46.75
CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004788557	0	33	-1.0	-52.57	289.68	2.31	-50.26
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(CC)=C1	REAL250004788558	0	32	-1.0	-50.20	285.37	1.87	-48.33
CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1F	REAL250004788559	0	31	-1.0	-56.44	288.00	0.74	-55.70
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004788560	0	26	-1.0	-44.57	259.30	0.88	-43.69
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004788561	0	35	-1.0	-55.73	299.95	2.66	-53.07
CCCS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004788562	0	30	-1.0	-53.17	278.17	-1.02	-54.19
CCCS(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004788563	0	31	-1.0	-47.96	278.32	2.27	-45.69
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004788564	0	29	-1.0	-46.69	275.60	0.82	-45.87
CCCS(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004788565	0	33	-1.0	-48.46	294.63	2.94	-45.52
CCCS(=O)(=O)[N-]C(=O)CN1C=CC(C)=CC1=O	REAL250004788566	0	33	-1.0	-58.71	295.47	2.11	-56.60
CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CN21	REAL250004788567	0	34	-1.0	-44.63	294.42	2.66	-41.97
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2(C)C	REAL250004788568	0	38	-1.0	-61.69	323.32	4.08	-57.61
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C(N)=O	REAL250004788569	0	37	-1.0	-62.64	317.19	0.38	-62.26
CCCS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004788570	0	30	-1.0	-48.20	278.37	0.20	-48.00
CCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004788571	0	39	-1.0	-47.00	318.13	3.84	-43.16
CCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004788572	0	35	-1.0	-45.33	296.66	2.14	-43.19
CCCS(=O)(=O)[N-]C(=O)CC1CCCC(OC)C1	REAL250004788573	0	40	-1.0	-51.92	320.07	2.22	-49.70
CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004788574	0	31	-1.0	-48.57	281.52	3.45	-45.12
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=C(C)N(C)C2=C1	REAL250004788575	0	36	-1.0	-55.37	315.17	3.37	-52.00
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C#N)C=C1	REAL250004788576	0	37	-1.0	-53.89	324.01	4.20	-49.69
CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CCCCC1	REAL250004788577	0	45	-1.0	-46.01	332.43	4.36	-41.65
CCCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004788578	0	32	-1.0	-49.92	275.15	0.18	-49.74
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC(C)C	REAL250004788579	0	39	-1.0	-52.23	321.03	4.78	-47.45
CCCS(=O)(=O)[N-]C(=O)C1=NN(C2CCCCC2)C=C1	REAL250004788580	0	40	-1.0	-57.54	332.96	3.15	-54.39
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1OCC	REAL250004788581	0	36	-1.0	-57.56	315.93	1.58	-55.98
CCCS(=O)(=O)[N-]C(=O)CC1=CC(F)=C(F)C=C1F	REAL250004788582	0	30	-1.0	-45.18	288.00	2.98	-42.20
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1Cl	REAL250004788583	0	33	-1.0	-49.57	305.49	3.93	-45.64
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(F)F)=C1	REAL250004788584	0	33	-1.0	-52.55	304.01	3.76	-48.79
CCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004788585	0	35	-1.0	-53.01	307.00	0.40	-52.61
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(Cl)C=C1C	REAL250004788586	0	33	-1.0	-47.16	298.89	3.96	-43.20
CCCS(=O)(=O)[N-]C(=O)COC1CCC(C)CC1	REAL250004788587	0	40	-1.0	-52.63	325.07	3.42	-49.21
CCCS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004788588	0	28	-1.0	-50.34	270.23	0.03	-50.31
CCCS(=O)(=O)[N-]C(=O)CC(CC#N)C1=CC=CC=C1	REAL250004788589	0	37	-1.0	-45.79	324.57	4.43	-41.36
CCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004788590	0	32	-1.0	-56.66	288.53	3.07	-53.59
CCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1OC	REAL250004788591	0	33	-1.0	-61.66	292.26	1.38	-60.28
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1=CC=CC=C1	REAL250004788592	0	34	-1.0	-51.78	303.23	3.95	-47.83
CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CN(C)N=C1	REAL250004788593	0	35	-1.0	-50.86	316.47	1.32	-49.54
CCCS(=O)(=O)[N-]C(=O)C(OC)C(C)CC	REAL250004788594	0	36	-1.0	-49.57	296.96	2.47	-47.10
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004788595	0	34	-1.0	-51.62	304.39	-0.39	-52.01
CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1Cl	REAL250004788596	0	33	-1.0	-49.89	300.90	3.78	-46.11
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1Cl	REAL250004788597	0	33	-1.0	-50.13	302.81	3.85	-46.28
CCCS(=O)(=O)[N-]C(=O)CCC(=O)OC(C)(C)C	REAL250004788598	0	38	-1.0	-46.05	320.21	2.67	-43.38
CCCS(=O)(=O)[N-]C(=O)CC1(C(=O)OCC)CCC1	REAL250004788599	0	39	-1.0	-55.14	328.50	3.23	-51.91
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004788600	0	29	-1.0	-48.03	270.33	-3.03	-51.06
CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004788601	0	24	-1.0	-50.47	244.88	0.70	-49.77
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1Cl	REAL250004788602	0	30	-1.0	-52.51	281.39	3.39	-49.12
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=N1	REAL250004788603	0	33	-1.0	-54.19	292.88	0.47	-53.72
CCCS(=O)(=O)[N-]C(=O)C1CCN(CC(F)F)CC1	REAL250004788604	0	38	-1.0	-52.13	309.89	0.45	-51.68
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004788605	0	39	0.0	-67.36	325.81	4.15	-63.21
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004788606	0	30	-1.0	-46.63	279.22	-0.24	-46.87
CCCS(=O)(=O)[N-]C(=O)C1(OCC)CCCC1	REAL250004788607	0	37	-1.0	-49.34	301.16	1.64	-47.70
CCCS(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004788608	0	31	-1.0	-58.18	285.98	-2.26	-60.44
CCCS(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)[C@@H](C)CC	REAL250004788609	0	39	-1.0	-46.08	320.68	0.93	-45.15
CCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004788610	0	31	-1.0	-55.39	275.28	2.07	-53.32
CCCS(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004788611	0	32	-1.0	-54.15	281.81	0.17	-53.98
CCCS(=O)(=O)[N-]C(=O)COCC1=NC=C(C)O1	REAL250004788612	0	33	-1.0	-56.43	301.73	-1.35	-57.78
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(COC)S1	REAL250004788613	0	30	-1.0	-50.26	289.22	-0.94	-51.20
CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=N1	REAL250004788614	0	35	-1.0	-53.13	308.58	-0.42	-53.55
CCCS(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004788615	0	41	-1.0	-47.43	329.56	3.86	-43.57
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=CN=C2C=C1	REAL250004788616	0	35	-1.0	-52.74	306.51	3.17	-49.57
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(F)=C1	REAL250004788617	0	31	-1.0	-47.65	292.46	3.46	-44.19
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(OC)=C2)CC1	REAL250004788618	0	38	-1.0	-53.41	320.49	3.96	-49.45
CCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(CC)C=C12	REAL250004788619	0	36	-1.0	-57.19	318.46	3.92	-53.27
CCCS(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004788620	0	39	-1.0	-49.50	321.16	1.79	-47.71
CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC(C)C	REAL250004788621	0	36	-1.0	-57.79	314.47	1.89	-55.90
CCCS(=O)(=O)[N-]C(=O)C1CCCC2CCCCC21	REAL250004788622	0	43	-1.0	-49.38	322.63	4.42	-44.96
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004788623	0	34	-1.0	-51.04	297.75	4.19	-46.85
CCCS(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004788624	0	40	-1.0	-49.42	320.62	4.79	-44.63
CCCS(=O)(=O)[N-]C(=O)COCC1=NN=C(C)S1	REAL250004788625	0	32	-1.0	-56.32	305.51	-0.10	-56.42
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2N=CSC2=C1	REAL250004788626	0	32	-1.0	-49.74	300.99	2.21	-47.53
CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004788627	0	24	-1.0	-50.62	252.36	1.66	-48.96
CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=C1	REAL250004788628	0	36	-1.0	-51.48	312.37	3.15	-48.33
CCCS(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004788629	0	33	-1.0	-52.50	297.76	3.19	-49.31
CCCS(=O)(=O)[N-]C(=O)COCC1=CC=NN1C	REAL250004788630	0	34	-1.0	-54.12	305.15	0.80	-53.32
CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CC=C21	REAL250004788631	0	36	-1.0	-48.81	309.27	3.57	-45.24
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1C	REAL250004788632	0	29	-1.0	-44.32	275.58	1.48	-42.84
CCCC1=NC(C(=O)[N-]S(=O)(=O)CCC)=CO1	REAL250004788633	0	32	-1.0	-52.18	289.68	-1.06	-53.24
CCCS(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004788634	0	33	-1.0	-52.32	299.80	-0.29	-52.61
CCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004788635	0	31	0.0	-57.93	277.90	4.14	-53.79
CCCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004788635	1	30	-1.0	-47.84	274.48	3.63	-44.21
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NNC=N2)=C1	REAL250004788636	0	33	-1.0	-61.12	302.58	3.12	-58.00
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NN=CN2)=C1	REAL250004788636	1	33	-1.0	-66.56	301.08	3.45	-63.11
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OCC#N)=C1	REAL250004788637	0	35	-1.0	-54.26	320.56	2.84	-51.42
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004788638	0	31	-1.0	-50.20	278.63	0.75	-49.45
CCCS(=O)(=O)[N-]C(=O)C1(OC)CCOCC1	REAL250004788639	0	35	-1.0	-49.16	278.20	0.77	-48.39
CCCS(=O)(=O)[N-]C(=O)C1=C(COC)N=CS1	REAL250004788640	0	30	-1.0	-51.57	284.28	-1.08	-52.65
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004788641	0	35	-1.0	-54.17	302.58	4.63	-49.54
CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004788642	0	33	-1.0	-53.84	288.68	2.12	-51.72
CCCS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004788643	0	33	-1.0	-46.51	290.04	2.10	-44.41
CCCS(=O)(=O)[N-]C(=O)C12C3C(=O)C4C1C1CC4C3C12	REAL250004788644	0	36	-1.0	-55.31	300.02	3.26	-52.05
CCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)NC(=O)OC	REAL250004788645	0	40	-1.0	-44.70	328.47	-0.47	-45.17
CCCS(=O)(=O)[N-]C(=O)CC1(C)CC1(Cl)Cl	REAL250004788646	0	30	-1.0	-47.55	291.05	2.84	-44.71
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1COC	REAL250004788647	0	34	-1.0	-55.93	303.66	-0.45	-56.38
CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004788648	0	27	-1.0	-52.29	267.32	0.26	-52.03
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2S1	REAL250004788649	0	29	-1.0	-48.74	280.42	1.81	-46.93
CCCS(=O)(=O)[N-]C(=O)C=CC1(C)CCOCC1	REAL250004788650	0	38	-1.0	-50.98	307.47	1.51	-49.47
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1Cl	REAL250004788651	0	32	-1.0	-51.45	300.39	2.00	-49.45
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004788652	0	34	-1.0	-54.05	289.42	2.57	-51.48
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C(N)=O)C=N1	REAL250004788653	0	33	-1.0	-53.45	294.28	-2.20	-55.65
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(C)C2	REAL250004788654	0	35	-1.0	-62.03	303.33	3.69	-58.34
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C(C)C	REAL250004788655	0	38	-1.0	-51.27	323.47	2.88	-48.39
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004788656	0	33	-1.0	-52.47	299.74	0.87	-51.60
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2S1	REAL250004788657	0	29	-1.0	-52.77	280.43	1.69	-51.08
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004788658	0	32	-1.0	-52.09	288.46	2.74	-49.35
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C2=C1CCC2	REAL250004788659	0	37	-1.0	-55.73	310.31	4.72	-51.01
CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C(C)=C1	REAL250004788660	0	36	-1.0	-60.26	312.84	1.94	-58.32
CCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004788661	0	32	-1.0	-49.19	288.10	-0.20	-49.39
CCCS(=O)(=O)[N-]C(=O)C(CC)CC(F)(F)F	REAL250004788662	0	32	-1.0	-42.03	280.32	2.74	-39.29
CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1F	REAL250004788663	0	33	-1.0	-52.35	296.67	3.53	-48.82
CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(C)=C1	REAL250004788664	0	35	-1.0	-47.81	307.53	2.50	-45.31
CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004788665	0	31	-1.0	-45.82	280.87	1.65	-44.17
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)C)O1	REAL250004788666	0	35	-1.0	-49.89	306.86	-0.47	-50.36
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(F)F)C=C1	REAL250004788667	0	33	-1.0	-49.42	300.62	3.78	-45.64
CCCS(=O)(=O)[N-]C(=O)C(CC(C)C)CC(C)C	REAL250004788668	0	44	-1.0	-47.77	341.26	5.02	-42.75
CCCS(=O)(=O)[N-]C(=O)CC1COC2=CC=CC=C2O1	REAL250004788669	0	36	-1.0	-55.38	312.99	2.77	-52.61
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC(F)F)=C1	REAL250004788670	0	30	-1.0	-50.91	285.92	-0.34	-51.25
CCCS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004788671	0	35	-1.0	-56.35	307.14	2.91	-53.44
CCCS(=O)(=O)[N-]C(=O)C1CC12CCSCC2	REAL250004788672	0	35	-1.0	-48.91	299.56	3.26	-45.65
CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=CS1	REAL250004788673	0	32	-1.0	-49.69	291.92	1.22	-48.47
CCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2N=C1C	REAL250004788674	0	32	-1.0	-46.67	285.93	2.44	-44.23
CCCS(=O)(=O)[N-]C(=O)CN1C=C(C(C)=O)N=N1	REAL250004788675	0	31	-1.0	-51.63	290.77	-0.66	-52.29
CCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004788676	0	34	-1.0	-51.94	293.55	-0.69	-52.63
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=NN1C	REAL250004788677	0	30	-1.0	-43.76	287.78	1.39	-42.37
CCCS(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004788678	0	39	-1.0	-49.83	303.02	3.26	-46.57
CCCS(=O)(=O)[N-]C(=O)CC1=CC(F)=C(C)C=C1F	REAL250004788679	0	33	-1.0	-48.98	301.97	3.58	-45.40
CCCS(=O)(=O)[N-]C(=O)CC1CCOCC1OC	REAL250004788680	0	38	-1.0	-47.90	312.40	-0.24	-48.14
CCCC1CCCC1C(=O)[N-]S(=O)(=O)CCC	REAL250004788681	0	39	-1.0	-50.88	315.31	3.82	-47.06
CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004788682	0	27	-1.0	-48.92	265.61	0.27	-48.65
CCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004788683	0	34	-1.0	-50.19	292.87	1.86	-48.33
CCCS(=O)(=O)[N-]C(=O)CCCC(=O)C(C)(C)C	REAL250004788684	0	40	-1.0	-55.98	333.40	3.14	-52.84
CCCS(=O)(=O)[N-]C(=O)C1=C(CC)C2=CC=CC=C2O1	REAL250004788685	0	36	-1.0	-54.50	316.20	3.93	-50.57
CCCS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004788686	0	25	-1.0	-48.13	259.26	1.65	-46.48
C=CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC)C=C1	REAL250004788687	0	38	-1.0	-48.85	334.10	3.64	-45.21
CCCS(=O)(=O)[N-]C(=O)C(C)OCCC1=CC=CC=C1	REAL250004788688	0	40	-1.0	-51.53	345.80	4.62	-46.91
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004788689	0	37	-1.0	-54.46	304.37	4.67	-49.79
CCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)OC	REAL250004788690	0	37	-1.0	-50.33	323.75	3.65	-46.68
CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)CCC2	REAL250004788691	0	33	-1.0	-69.47	292.12	3.16	-66.31
CCCS(=O)(=O)[N-]C(=O)C1CCN(C2=CC=CC=C2)C1	REAL250004788692	0	39	-1.0	-49.37	321.36	2.34	-47.03
CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004788693	0	31	-1.0	-61.51	275.16	0.75	-60.76
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)(F)F	REAL250004788694	0	30	-1.0	-46.81	284.37	1.92	-44.89
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(=O)OC)C=C1	REAL250004788695	0	36	-1.0	-48.29	324.65	3.50	-44.79
CCCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004788696	0	29	-1.0	-47.88	272.95	0.85	-47.03
CCCS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004788697	0	31	-1.0	-55.09	275.59	0.74	-54.35
CCCS(=O)(=O)[N-]C(=O)C1CCCC1C1=CC=CC=C1	REAL250004788698	0	40	-1.0	-52.40	329.70	5.23	-47.17
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004788699	0	32	-1.0	-55.21	273.30	1.63	-53.58
CCCS(=O)(=O)[N-]C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC	REAL250004788700	0	40	-1.0	-44.58	331.47	0.45	-44.13
CCCS(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)C(C)(C)C	REAL250004788701	0	39	-1.0	-45.60	314.46	0.86	-44.74
CCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004788702	0	30	-1.0	-45.76	271.04	2.23	-43.53
CCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004788703	0	33	-1.0	-52.96	294.06	1.33	-51.63
CCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(CC)N=C1C	REAL250004788704	0	39	-1.0	-52.74	332.52	2.45	-50.29
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2N=C1	REAL250004788705	0	32	-1.0	-50.90	295.01	2.71	-48.19
CCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004788706	0	33	-1.0	-51.68	291.16	1.07	-50.61
CCCS(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004788707	0	30	-1.0	-47.39	280.17	1.36	-46.03
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(C)=C1	REAL250004788708	0	34	-1.0	-48.45	306.46	4.04	-44.41
CCCS(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004788709	0	37	-1.0	-48.36	297.92	1.20	-47.16
CCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC(N(C)C)=C1	REAL250004788710	0	36	-1.0	-49.05	320.74	3.04	-46.01
CCCS(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004788711	0	32	-1.0	-55.38	285.49	-3.18	-58.56
CCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C1CC1	REAL250004788712	0	33	-1.0	-49.19	300.09	2.60	-46.59
CCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004788713	0	30	-1.0	-58.00	279.42	-0.35	-58.35
CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004788714	0	35	-1.0	-61.98	306.08	2.38	-59.60
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1CC	REAL250004788715	0	41	-1.0	-48.74	337.45	3.57	-45.17
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C2OCOC2=C1	REAL250004788716	0	36	-1.0	-48.57	312.80	2.01	-46.56
CCCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)N=CO1	REAL250004788717	0	33	-1.0	-53.50	299.64	0.32	-53.18
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1C	REAL250004788718	0	38	-1.0	-49.30	318.85	2.88	-46.42
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)N=C1C	REAL250004788719	0	36	-1.0	-49.36	308.49	3.09	-46.27
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004788720	0	33	-1.0	-61.43	295.77	3.58	-57.85
C#CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCC)C=C1	REAL250004788721	0	36	-1.0	-51.76	326.01	3.82	-47.94
CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1C	REAL250004788722	0	32	-1.0	-51.17	286.62	-0.33	-51.50
CCCS(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004788723	0	32	-1.0	-52.54	290.03	1.62	-50.92
CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=C1	REAL250004788724	0	29	-1.0	-57.95	280.59	1.67	-56.28
CCCS(=O)(=O)[N-]C(=O)CC1CCCS(=O)(=O)C1	REAL250004788725	0	36	-1.0	-53.34	308.49	-0.90	-54.24
CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004788726	0	37	-1.0	-49.99	288.15	3.20	-46.79
CCCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2N=C1	REAL250004788727	0	33	-1.0	-59.81	295.62	2.56	-57.25
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C=C1	REAL250004788728	0	37	-1.0	-57.20	312.72	3.62	-53.58
CCCS(=O)(=O)[N-]C(=O)C(F)=CC1CCCCC1	REAL250004788729	0	37	-1.0	-47.01	311.80	3.79	-43.22
CCCS(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004788730	0	33	-1.0	-52.68	296.48	1.13	-51.55
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C(N)=O)C=C1	REAL250004788731	0	37	-1.0	-51.46	325.78	0.42	-51.04
CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004788732	0	26	-1.0	-54.82	255.85	0.82	-54.00
CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004788733	0	30	-1.0	-55.13	274.49	-0.98	-56.11
CCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004788734	0	24	-1.0	-55.35	243.74	1.23	-54.12
CCCS(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004788735	0	36	-1.0	-48.81	297.12	0.76	-48.05
CCCS(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004788736	0	32	-1.0	-59.39	283.50	-0.53	-59.92
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)CCCC2=C1	REAL250004788737	0	36	-1.0	-51.64	312.31	3.85	-47.79
CCCS(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004788738	0	37	-1.0	-51.43	303.05	2.32	-49.11
CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004788739	0	27	-1.0	-48.15	266.40	2.79	-45.36
CCCS(=O)(=O)[N-]C(=O)CCN1N=CN(C)C1=O	REAL250004788740	0	33	-1.0	-58.07	299.47	1.80	-56.27
CCCS(=O)(=O)[N-]C(=O)C1=NSC2=CC=C(C)C=C21	REAL250004788741	0	32	-1.0	-56.16	298.02	2.75	-53.41
CCCS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004788742	0	31	-1.0	-52.86	281.21	0.83	-52.03
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004788743	0	29	-1.0	-49.27	271.75	0.80	-48.47
CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC(OC)=C1	REAL250004788744	0	31	-1.0	-50.07	293.67	2.05	-48.02
CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004788745	0	29	-1.0	-46.68	276.00	0.86	-45.82
CCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004788746	0	32	-1.0	-52.47	287.17	-0.17	-52.64
CCCS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004788747	0	34	-1.0	-56.68	290.31	1.15	-55.53
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC)O1	REAL250004788748	0	32	-1.0	-49.79	286.04	-1.07	-50.86
CCCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=NC=C2)N=C1	REAL250004788749	0	33	-1.0	-49.42	302.96	1.59	-47.83
CCCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL250004788749	1	34	0.0	-68.93	306.33	2.05	-66.88
CCCS(=O)(=O)[N-]C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004788750	0	28	-1.0	-51.31	275.00	1.04	-50.27
CCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=C(C)C=C2C=C1	REAL250004788751	0	35	-1.0	-56.79	310.92	3.16	-53.63
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N1C	REAL250004788752	0	34	-1.0	-48.22	303.49	2.66	-45.56
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1F	REAL250004788753	0	30	-1.0	-50.74	291.48	3.37	-47.37
CCCS(=O)(=O)[N-]C(=O)C(OC(C)C)C1=CC=CC=C1	REAL250004788754	0	40	-1.0	-52.59	338.37	4.33	-48.26
CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004788755	0	30	-1.0	-51.34	274.13	-0.92	-52.26
CCCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004788756	0	33	-1.0	-48.19	276.74	2.34	-45.85
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004788757	0	27	-1.0	-52.17	264.27	0.65	-51.52
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)S1	REAL250004788758	0	33	-1.0	-47.52	303.35	3.52	-44.00
CCCS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004788759	0	34	-1.0	-53.05	287.56	-0.55	-53.60
CCCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004788760	0	31	-1.0	-46.30	271.80	2.13	-44.17
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCCC2)C=C1	REAL250004788761	0	40	-1.0	-51.84	330.95	5.41	-46.43
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2S1	REAL250004788762	0	33	-1.0	-52.97	307.01	4.25	-48.72
CCCS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004788763	0	29	-1.0	-56.32	266.13	-2.14	-58.46
CCCS(=O)(=O)[N-]C(=O)COC1=CC(F)=CC(F)=C1	REAL250004788764	0	31	-1.0	-46.59	291.58	2.76	-43.83
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CN=C2)CCCC1	REAL250004788765	0	39	-1.0	-50.21	319.74	3.38	-46.83
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CCCC2)C=C1	REAL250004788766	0	38	-1.0	-51.51	328.16	5.59	-45.92
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCC	REAL250004788767	0	32	-1.0	-52.12	295.01	3.90	-48.22
CCCS(=O)(=O)[N-]C(=O)C1(COC)CCOCC1	REAL250004788768	0	38	-1.0	-49.60	307.51	-0.09	-49.69
CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1CSC	REAL250004788769	0	33	-1.0	-55.24	302.27	2.16	-53.08
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004788770	0	35	-1.0	-54.17	303.70	2.23	-51.94
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004788771	0	35	-1.0	-61.42	305.83	4.31	-57.11
CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(=O)OCC	REAL250004788772	0	38	-1.0	-43.96	318.55	2.57	-41.39
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C(F)(F)F)=C1	REAL250004788773	0	29	-1.0	-46.15	283.12	1.58	-44.57
CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)SC=N1	REAL250004788774	0	32	-1.0	-54.82	290.99	1.18	-53.64
CCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004788775	0	30	-1.0	-61.98	280.37	0.42	-61.56
CCCS(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004788776	0	36	-1.0	-48.67	307.60	4.10	-44.57
CCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004788777	0	29	-1.0	-47.01	275.29	0.97	-46.04
CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004788778	0	30	-1.0	-48.52	275.69	1.75	-46.77
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2S1	REAL250004788779	0	33	-1.0	-53.70	305.95	4.22	-49.48
CCCS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004788780	0	30	-1.0	-49.26	279.99	0.95	-48.31
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N1	REAL250004788781	0	31	-1.0	-46.87	291.02	0.39	-46.48
CCCS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004788782	0	32	-1.0	-64.04	290.56	2.86	-61.18
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004788783	0	34	-1.0	-54.80	301.52	2.08	-52.72
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCC)O1	REAL250004788784	0	35	-1.0	-49.22	307.53	-0.30	-49.52
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004788785	0	32	-1.0	-49.50	286.29	1.66	-47.84
CCCS(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)C2	REAL250004788786	0	31	-1.0	-45.13	287.96	2.73	-42.40
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(F)F)C=C1	REAL250004788787	0	33	-1.0	-49.04	304.01	3.76	-45.28
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1C	REAL250004788788	0	32	-1.0	-46.90	298.91	1.98	-44.92
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(=O)OC)=C1	REAL250004788789	0	36	-1.0	-52.39	324.66	3.48	-48.91
CCCS(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004788790	0	36	-1.0	-51.40	298.16	0.61	-50.79
CCCS(=O)(=O)[N-]C(=O)CC1=NC=CC=C1OC	REAL250004788791	0	33	-1.0	-56.28	293.20	0.35	-55.93
CCCC(C(=O)[N-]S(=O)(=O)CCC)C1=CC=CC=N1	REAL250004788792	0	38	-1.0	-49.16	320.31	3.06	-46.10
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCC(C)(C)C2=C1	REAL250004788793	0	38	-1.0	-52.49	324.26	3.21	-49.28
CCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)CC2	REAL250004788794	0	37	-1.0	-46.72	298.58	3.24	-43.48
CCCS(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=N2	REAL250004788795	0	36	-1.0	-46.81	305.96	0.91	-45.90
CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)C=C1	REAL250004788796	0	34	-1.0	-58.53	293.31	2.92	-55.61
CCCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004788797	0	27	-1.0	-50.35	267.13	0.78	-49.57
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL250004788798	0	37	-1.0	-46.02	319.31	2.21	-43.81
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OCC)C=C1	REAL250004788799	0	36	-1.0	-48.25	324.08	3.85	-44.40
CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004788800	0	33	-1.0	-46.92	282.32	2.45	-44.47
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004788801	0	29	-1.0	-44.64	281.56	1.44	-43.20
CCCS(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004788802	0	33	-1.0	-52.05	299.19	1.35	-50.70
CCCS(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004788803	0	30	-1.0	-47.04	275.19	2.13	-44.91
CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004788804	0	33	-1.0	-52.95	299.16	1.33	-51.62
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004788805	0	34	-1.0	-56.09	303.28	4.22	-51.87
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004788806	0	34	-1.0	-51.53	302.21	2.01	-49.52
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004788807	0	33	-1.0	-49.80	292.63	2.40	-47.40
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(OC)=C1	REAL250004788808	0	38	-1.0	-53.76	327.25	3.49	-50.27
CCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004788809	0	34	-1.0	-47.81	286.69	-0.92	-48.73
CCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004788810	0	32	-1.0	-45.89	284.62	2.52	-43.37
CCCS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004788811	0	37	-1.0	-50.93	309.77	2.80	-48.13
CCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004788812	0	35	-1.0	-48.44	287.93	1.03	-47.41
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1C	REAL250004788813	0	35	-1.0	-51.06	304.96	3.23	-47.83
CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004788814	0	37	-1.0	-48.74	294.41	3.68	-45.06
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C1CC1	REAL250004788815	0	36	-1.0	-51.39	311.02	3.34	-48.05
CCCS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004788816	0	37	-1.0	-51.84	299.17	3.40	-48.44
CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CN(C)N=C1	REAL250004788817	0	36	-1.0	-50.40	310.99	1.84	-48.56
CCCS(=O)(=O)[N-]C(=O)C1=CC(Br)=CO1	REAL250004788818	0	24	-1.0	-48.25	251.59	0.78	-47.47
CCCS(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004788819	0	37	-1.0	-52.50	303.89	1.80	-50.70
CCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004788820	0	33	-1.0	-51.91	278.64	1.78	-50.13
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004788821	0	30	-1.0	-47.62	283.55	1.25	-46.37
CCCS(=O)(=O)[N-]C(=O)C(CC)CC(F)F	REAL250004788822	0	32	-1.0	-46.54	276.66	2.68	-43.86
CCCS(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004788823	0	36	-1.0	-51.73	295.52	1.85	-49.88
CCCS(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004788824	0	39	-1.0	-50.63	309.85	3.35	-47.28
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C2CC2)C=C1	REAL250004788825	0	38	-1.0	-50.82	328.95	5.45	-45.37
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004788826	0	32	-1.0	-51.33	288.78	2.63	-48.70
CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(Cl)=N1	REAL250004788827	0	26	-1.0	-50.01	267.29	0.33	-49.68
CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1SCC	REAL250004788828	0	33	-1.0	-58.24	299.63	2.12	-56.12
CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CN(C)N=C1	REAL250004788829	0	36	-1.0	-49.16	310.18	1.90	-47.26
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C2=CC=CC=C12	REAL250004788830	0	36	-1.0	-57.72	306.52	4.99	-52.73
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004788831	0	34	-1.0	-51.05	297.75	4.20	-46.85
CCCS(=O)(=O)[N-]C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004788832	0	34	-1.0	-46.81	304.10	4.13	-42.68
CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC(C)=C2O1	REAL250004788833	0	35	-1.0	-54.46	305.67	3.60	-50.86
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN(C)N=C2)O1	REAL250004788834	0	34	-1.0	-54.48	314.54	1.78	-52.70
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004788835	0	26	-1.0	-45.44	259.20	0.97	-44.47
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC	REAL250004788836	0	41	-1.0	-47.86	324.51	4.44	-43.42
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)=O)S1	REAL250004788837	0	28	-1.0	-45.98	279.38	-0.04	-46.02
CCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004788838	0	35	-1.0	-49.28	287.49	1.78	-47.50
CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004788839	0	34	-1.0	-59.77	293.12	1.54	-58.23
CCCS(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004788840	0	36	-1.0	-46.55	294.63	0.85	-45.70
CCCCCCOC(C)C(=O)[N-]S(=O)(=O)CCC	REAL250004788841	0	42	-1.0	-51.05	350.62	3.90	-47.15
CCCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004788842	0	33	-1.0	-52.25	276.77	2.41	-49.84
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC)=N1	REAL250004788843	0	32	-1.0	-56.06	285.58	1.76	-54.30
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004788844	0	32	-1.0	-56.78	281.95	1.51	-55.27
CCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004788845	0	31	-1.0	-54.09	284.45	0.73	-53.36
CCCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004788846	0	37	-1.0	-51.91	311.90	4.69	-47.22
CCCS(=O)(=O)[N-]C(=O)CCC1=C(C)N=CS1	REAL250004788847	0	32	-1.0	-46.96	294.76	1.36	-45.60
CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004788848	0	35	-1.0	-54.43	302.27	3.73	-50.70
CCCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004788849	0	30	-1.0	-46.72	270.90	2.08	-44.64
CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=N1	REAL250004788850	0	33	-1.0	-54.74	296.10	0.96	-53.78
CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1CCCC2	REAL250004788851	0	37	-1.0	-62.29	311.24	2.23	-60.06
C=CCC1(C(=O)[N-]S(=O)(=O)CCC)CCCC1	REAL250004788852	0	37	-1.0	-49.22	299.64	4.02	-45.20
CCCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004788853	0	31	-1.0	-53.76	284.29	-0.75	-54.51
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C#N)=C1	REAL250004788854	0	35	-1.0	-52.86	318.60	4.58	-48.28
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)OC)C1	REAL250004788855	0	36	-1.0	-54.87	308.07	2.36	-52.51
CCCN1CC(C(=O)[N-]S(=O)(=O)CCC)CC1=O	REAL250004788856	0	37	-1.0	-45.56	315.75	1.48	-44.08
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1OC	REAL250004788857	0	38	-1.0	-56.24	326.14	3.54	-52.70
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N=C1	REAL250004788858	0	32	-1.0	-45.50	298.17	1.08	-44.42
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(Cl)C=C1C	REAL250004788859	0	29	-1.0	-43.91	275.54	1.51	-42.40
CCCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CN=C2)N=N1	REAL250004788860	0	32	-1.0	-51.94	298.05	0.05	-51.89
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CCC1	REAL250004788861	0	37	-1.0	-54.62	317.47	2.57	-52.05
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004788862	0	37	-1.0	-49.81	319.06	4.93	-44.88
CCCC1=C(C(=O)[N-]S(=O)(=O)CCC)C=CN1	REAL250004788863	0	34	-1.0	-57.27	294.94	2.08	-55.19
CCCS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004788864	0	36	-1.0	-49.96	302.68	1.95	-48.01
CCCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=N1	REAL250004788865	0	33	-1.0	-50.73	302.07	-1.63	-52.36
CCCS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004788866	0	29	-1.0	-51.88	272.12	2.19	-49.69
CCCS(=O)(=O)[N-]C(=O)C(C)C(=O)OC(C)(C)C	REAL250004788867	0	38	-1.0	-53.99	317.10	3.25	-50.74
CCCS(=O)(=O)[N-]C(=O)CC1=NN(C)C2=CC=CC=C21	REAL250004788868	0	36	-1.0	-56.60	319.79	2.70	-53.90
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL250004788869	0	38	-1.0	-53.94	319.80	2.64	-51.30
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004788870	0	30	-1.0	-49.25	268.65	2.90	-46.35
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004788871	0	30	-1.0	-60.79	273.09	1.88	-58.91
CCCS(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004788872	0	35	-1.0	-50.09	305.87	3.24	-46.85
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=CC=N1	REAL250004788873	0	32	-1.0	-57.65	298.46	1.02	-56.63
CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1Cl	REAL250004788874	0	30	-1.0	-58.55	285.40	0.86	-57.69
CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004788875	0	34	-1.0	-45.28	288.29	0.38	-44.90
CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(CC)C1	REAL250004788876	0	37	-1.0	-45.17	309.75	1.36	-43.81
CCCS(=O)(=O)[N-]C(=O)CC1=NSC2=CC=CC=C21	REAL250004788877	0	32	-1.0	-53.55	300.58	2.82	-50.73
CCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004788878	0	33	-1.0	-47.26	286.78	1.24	-46.02
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=C(OC)C=CN12	REAL250004788879	0	34	-1.0	-53.11	301.49	2.15	-50.96
CCCS(=O)(=O)[N-]C(=O)C1=COC2=C(C)C=CC=C12	REAL250004788880	0	33	-1.0	-56.24	297.00	3.15	-53.09
CCCS(=O)(=O)[N-]C(=O)C(CC)CC1=CC=CC=C1C	REAL250004788881	0	42	-1.0	-48.09	339.42	5.86	-42.23
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)CCC)N=N1	REAL250004788882	0	33	-1.0	-51.65	302.70	0.62	-51.03
CCCS(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004788883	0	31	-1.0	-53.27	284.44	0.74	-52.53
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(NC(C)=O)=C1	REAL250004788884	0	37	-1.0	-51.66	325.66	1.74	-49.92
CCCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004788885	0	33	-1.0	-49.28	278.36	2.48	-46.80
CCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004788886	0	27	-1.0	-44.86	261.01	1.81	-43.05
C=CCC1(C(=O)[N-]S(=O)(=O)CCC)CCOCC1	REAL250004788887	0	38	-1.0	-47.54	304.48	1.91	-45.63
CCCS(=O)(=O)[N-]C(=O)C1=CON=C1COC	REAL250004788888	0	30	-1.0	-49.54	277.59	-0.79	-50.33
CCCS(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004788889	0	37	-1.0	-49.43	301.47	3.46	-45.97
CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004788890	0	30	-1.0	-56.23	273.04	-0.32	-56.55
CCCS(=O)(=O)[N-]C(=O)C1(C(=O)OCC)CCCC1	REAL250004788891	0	39	-1.0	-49.72	325.49	3.35	-46.37
CCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004788892	0	35	-1.0	-60.20	298.42	3.42	-56.78
CCCS(=O)(=O)[N-]C(=O)CC1=NC(C2CC2)=NN1C	REAL250004788893	0	36	-1.0	-52.87	319.29	2.30	-50.57
CCCS(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004788894	0	35	-1.0	-46.33	299.81	2.48	-43.85
CCCS(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004788895	0	30	-1.0	-42.30	280.36	2.37	-39.93
CCCS(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004788896	0	33	-1.0	-55.42	297.59	2.63	-52.79
CCCS(=O)(=O)[N-]C(=O)C1=C2CC(C)CCN2N=C1	REAL250004788897	0	37	-1.0	-53.51	311.70	2.16	-51.35
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCCC2=C1	REAL250004788898	0	38	-1.0	-50.68	323.55	3.46	-47.22
CCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(F)C=C12	REAL250004788899	0	30	-1.0	-55.88	281.99	2.54	-53.34
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(C)C	REAL250004788900	0	36	-1.0	-48.70	307.92	2.79	-45.91
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC(C)=N1	REAL250004788901	0	34	-1.0	-48.91	302.26	1.62	-47.29
CCCS(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004788902	0	40	-1.0	-49.43	311.99	4.16	-45.27
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CCC1	REAL250004788903	0	37	-1.0	-54.16	310.18	5.30	-48.86
CCCS(=O)(=O)[N-]C(=O)CCCC(=O)OC(C)(C)C	REAL250004788904	0	41	-1.0	-53.60	341.70	3.45	-50.15
CCCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=C(F)C=C21	REAL250004788905	0	34	-1.0	-51.03	309.41	4.38	-46.65
CCCS(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004788906	0	32	-1.0	-58.25	284.05	-0.86	-59.11
CCCS(=O)(=O)[N-]C(=O)CC(C)CCC=C(C)C	REAL250004788907	0	42	-1.0	-47.03	339.41	4.57	-42.46
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL250004788908	0	38	-1.0	-51.92	324.87	3.49	-48.43
CCCS(=O)(=O)[N-]C(=O)COCC(=O)OC(C)(C)C	REAL250004788909	0	39	-1.0	-57.37	333.83	2.53	-54.84
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004788910	0	32	-1.0	-56.86	283.98	2.64	-54.22
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCC)N=N1	REAL250004788911	0	30	-1.0	-52.37	281.19	-0.14	-52.51
CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004788912	0	33	-1.0	-52.34	292.31	0.43	-51.91
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004788913	0	39	-1.0	-50.18	319.74	3.79	-46.39
CCCS(=O)(=O)[N-]C(=O)C1(C)CCC2=CC=CC=C21	REAL250004788914	0	37	-1.0	-51.59	309.37	4.61	-46.98
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(=O)C1CC1	REAL250004788915	0	38	-1.0	-65.18	320.52	2.99	-62.19
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(C)C=C2)CCC1	REAL250004788916	0	40	-1.0	-51.27	328.86	5.58	-45.69
CCCS(=O)(=O)[N-]C(=O)C12CC(C(=O)OC)(C1)C2	REAL250004788917	0	34	-1.0	-48.88	303.40	2.40	-46.48
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OC(C)(C)C	REAL250004788918	0	41	-1.0	-55.54	336.83	3.80	-51.74
CCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1C	REAL250004788919	0	36	-1.0	-52.75	310.17	1.89	-50.86
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004788920	0	29	-1.0	-47.50	275.58	1.37	-46.13
CCCS(=O)(=O)[N-]C(=O)C1=C2OCCOC2=CS1	REAL250004788921	0	30	-1.0	-57.32	281.53	0.57	-56.75
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C(F)(F)F	REAL250004788922	0	29	-1.0	-50.31	273.12	1.40	-48.91
CCCS(=O)(=O)[N-]C(=O)C1CCCCC1N1C=CC=N1	REAL250004788923	0	40	-1.0	-49.28	319.76	3.82	-45.46
CCCS(=O)(=O)[N-]C(=O)C1CC(C)CCC1C(C)C	REAL250004788924	0	45	-1.0	-44.90	321.34	4.58	-40.32
CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(C#N)C=C1	REAL250004788925	0	37	-1.0	-47.13	328.43	4.49	-42.64
CCCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)C1=CC=CO1	REAL250004788926	0	34	-1.0	-48.68	308.97	-0.50	-49.18
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004788927	0	39	-1.0	-54.43	323.61	4.57	-49.86
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004788928	0	34	-1.0	-54.07	296.66	4.34	-49.73
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCOC2=N1	REAL250004788929	0	32	-1.0	-55.84	287.79	-1.77	-57.61
CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(F)C=C1	REAL250004788930	0	36	-1.0	-48.16	319.15	4.49	-43.67
CCCS(=O)(=O)[N-]C(=O)CN1N=C(C)N(C)C1=O	REAL250004788931	0	33	-1.0	-62.21	299.47	1.16	-61.05
CCCS(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004788932	0	35	-1.0	-53.78	304.31	2.82	-50.96
CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC(OC)=CN2N=C1	REAL250004788933	0	34	-1.0	-54.11	303.73	1.15	-52.96
CCCS(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004788934	0	42	-1.0	-47.73	323.93	4.21	-43.52
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL250004788935	0	38	-1.0	-62.90	323.86	4.32	-58.58
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(N(C)C)C=N1	REAL250004788936	0	33	-1.0	-54.62	293.11	0.08	-54.54
CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004788937	0	33	-1.0	-49.57	289.62	2.27	-47.30
CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004788938	0	33	-1.0	-53.43	291.24	3.33	-50.10
CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004788939	0	33	-1.0	-50.93	289.57	2.27	-48.66
CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004788940	0	31	-1.0	-51.92	276.92	2.43	-49.49
CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)CC1	REAL250004788941	0	37	-1.0	-46.67	315.37	3.85	-42.82
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1F	REAL250004788942	0	30	-1.0	-53.68	286.16	3.23	-50.45
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004788943	0	32	-1.0	-51.37	288.43	2.74	-48.63
CCCS(=O)(=O)[N-]C(=O)C1=COC(S(C)(=O)=O)=C1	REAL250004788944	0	30	-1.0	-58.45	293.47	-2.25	-60.70
CCCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2)C=N1	REAL250004788945	0	34	-1.0	-58.51	305.57	4.35	-54.16
CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004788946	0	34	-1.0	-57.58	293.53	1.89	-55.69
CCCS(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004788947	0	40	-1.0	-49.91	318.57	4.16	-45.75
CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004788948	0	37	-1.0	-49.37	309.99	4.49	-44.88
CCCS(=O)(=O)[N-]C(=O)COCC(C)C1=CC=CC=C1	REAL250004788949	0	40	-1.0	-50.71	342.63	4.42	-46.29
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004788950	0	35	-1.0	-49.82	283.11	3.11	-46.71
CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=CC=NC=C21	REAL250004788951	0	32	-1.0	-50.85	290.35	2.70	-48.15
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C(F)=C1	REAL250004788952	0	35	-1.0	-48.10	308.14	1.80	-46.30
CCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004788953	0	33	-1.0	-43.48	287.40	2.74	-40.74
CCCS(=O)(=O)[N-]C(=O)CC1=NN(CC)C=C1	REAL250004788954	0	33	-1.0	-57.97	293.40	1.46	-56.51
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCCO2	REAL250004788955	0	36	-1.0	-58.36	308.20	3.10	-55.26
CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1SC	REAL250004788956	0	30	-1.0	-57.85	278.17	1.27	-56.58
CCCS(=O)(=O)[N-]C(=O)CC1=CN2CCCCC2=N1	REAL250004788957	0	37	-1.0	-61.62	312.84	3.14	-58.48
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(SC)=N1	REAL250004788958	0	30	-1.0	-52.65	286.79	1.52	-51.13
CCCS(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O	REAL250004788959	0	36	-1.0	-57.43	305.64	-0.39	-57.82
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(Cl)C=C1	REAL250004788960	0	33	-1.0	-46.49	303.49	3.87	-42.62
CCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004788961	0	37	-1.0	-51.04	306.17	3.90	-47.14
CCCS(=O)(=O)[N-]C(=O)CC(OC)C(F)(F)F	REAL250004788962	0	30	-1.0	-43.69	277.83	0.69	-43.00
CCCS(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004788963	0	34	-1.0	-47.65	302.88	2.98	-44.67
CCCS(=O)(=O)[N-]C(=O)CC1C2CC3CC(C2)CC1C3	REAL250004788964	0	44	-1.0	-50.65	323.63	4.57	-46.08
CCCS(=O)(=O)[N-]C(=O)C12CC3CC(C(=O)N1)C2C3	REAL250004788965	0	36	-1.0	-48.65	297.13	-0.29	-48.94
CCCS(=O)(=O)[N-]C(=O)CN1C=NC(C(N)=O)=N1	REAL250004788966	0	30	-1.0	-60.69	282.68	-2.33	-63.02
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CC=NC=C1	REAL250004788967	0	37	-1.0	-48.88	318.03	1.28	-47.60
CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004788968	0	34	-1.0	-53.54	302.87	-0.12	-53.66
CCCS(=O)(=O)[N-]C(=O)CC12CCCCC1C2(F)F	REAL250004788969	0	37	-1.0	-43.70	307.44	3.59	-40.11
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004788970	0	43	-1.0	-48.80	339.67	4.99	-43.81
CCCS(=O)(=O)[N-]C(=O)C(CCC(C)C)NC(C)=O	REAL250004788971	0	42	-1.0	-59.10	343.12	2.23	-56.87
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(OC)=C1	REAL250004788972	0	32	-1.0	-46.78	297.09	1.96	-44.82
CCCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2C=N1	REAL250004788973	0	33	-1.0	-67.80	295.43	4.01	-63.79
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=NC=C12	REAL250004788974	0	32	-1.0	-49.21	289.62	2.69	-46.52
CCCS(=O)(=O)[N-]C(=O)CC1(C#N)CCCCC1	REAL250004788975	0	37	-1.0	-53.45	302.52	2.74	-50.71
CCCS(=O)(=O)[N-]C(=O)C1=CN=NN1C1=CC=CC=C1	REAL250004788976	0	33	-1.0	-48.25	297.20	2.68	-45.57
CCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(F)(F)F	REAL250004788977	0	32	-1.0	-43.12	278.00	1.92	-41.20
CCCS(=O)(=O)[N-]C(=O)C1COCC1C1=CC=CC=C1	REAL250004788978	0	38	-1.0	-52.29	320.67	2.63	-49.66
CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004788979	0	34	-1.0	-49.89	294.70	2.50	-47.39
CCCS(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004788980	0	35	-1.0	-47.08	291.39	1.33	-45.75
CCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004788981	0	30	-1.0	-56.57	280.49	-0.09	-56.66
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)CCC	REAL250004788982	0	37	-1.0	-45.57	319.60	0.47	-45.10
CCCS(=O)(=O)[N-]C(=O)C1(OC)CCC(F)(F)CC1	REAL250004788983	0	37	-1.0	-46.69	307.51	1.54	-45.15
CCCCCC1=NNC(C(=O)[N-]S(=O)(=O)CCC)=C1	REAL250004788984	0	39	-1.0	-46.57	336.47	2.21	-44.36
CCCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CC(C)=N1	REAL250004788985	0	31	-1.0	-51.62	293.45	1.63	-49.99
CCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)CC(C)(C)C1	REAL250004788986	0	45	-1.0	-50.24	342.86	4.26	-45.98
CCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004788987	0	34	-1.0	-53.67	301.36	2.40	-51.27
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004788988	0	35	-1.0	-54.05	295.57	2.32	-51.73
CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004788989	0	31	-1.0	-44.41	282.10	2.67	-41.74
CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(=O)OC)=C1	REAL250004788990	0	33	-1.0	-47.70	304.70	1.71	-45.99
CCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004788991	0	31	-1.0	-49.28	279.33	2.17	-47.11
CCCS(=O)(=O)[N-]C(=O)C1=COC(C2=CC=CN=C2)=N1	REAL250004788992	0	32	-1.0	-53.83	300.89	-1.27	-55.10
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004788993	0	27	-1.0	-50.71	257.59	0.84	-49.87
CCCS(=O)(=O)[N-]C(=O)C1=C(C2=NOC=C2)OC=N1	REAL250004788994	0	29	-1.0	-64.87	275.13	-1.81	-66.68
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004788995	0	36	-1.0	-53.70	304.30	3.91	-49.79
CCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC(C)=N1	REAL250004788996	0	36	-1.0	-47.82	308.74	1.84	-45.98
CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004788997	0	35	-1.0	-50.33	307.57	2.63	-47.70
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004788998	0	30	-1.0	-52.81	275.44	3.07	-49.74
CCCS(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004788999	0	35	-1.0	-50.15	290.46	0.24	-49.91
CCCS(=O)(=O)[N-]C(=O)CC1=NN(C(C)(C)C)N=N1	REAL250004789000	0	37	-1.0	-55.15	323.20	0.41	-54.74
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004789001	0	35	-1.0	-53.93	301.19	2.34	-51.59
CCCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004789002	0	30	-1.0	-48.71	274.99	2.32	-46.39
CCCS(=O)(=O)[N-]C(=O)CCOCCCOC	REAL250004789003	0	37	-1.0	-46.40	320.53	-0.24	-46.64
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(OC)C=C1	REAL250004789004	0	38	-1.0	-51.12	327.25	3.49	-47.63
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(COC)=C1	REAL250004789005	0	33	-1.0	-50.73	297.55	0.16	-50.57
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004789006	0	31	-1.0	-56.24	275.26	1.64	-54.60
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CCC	REAL250004789007	0	35	-1.0	-47.15	296.79	2.66	-44.49
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004789008	0	30	-1.0	-44.92	269.20	-0.72	-45.64
CCCS(=O)(=O)[N-]C(=O)CCC1CC1(Cl)Cl	REAL250004789009	0	30	-1.0	-47.27	294.38	3.18	-44.09
CCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004789010	0	35	-1.0	-59.84	295.56	3.37	-56.47
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004789011	0	34	-1.0	-52.39	296.66	4.35	-48.04
CCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004789012	0	37	-1.0	-52.06	298.63	2.85	-49.21
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1C	REAL250004789013	0	37	-1.0	-51.11	315.58	4.72	-46.39
CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004789014	0	35	-1.0	-52.98	302.23	3.24	-49.74
CCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCCC1	REAL250004789015	0	40	-1.0	-52.31	317.65	3.45	-48.86
CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004789016	0	33	-1.0	-47.74	289.98	2.32	-45.42
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)CC2=C1	REAL250004789017	0	35	-1.0	-51.99	304.33	2.85	-49.14
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004789018	0	40	-1.0	-49.76	316.22	4.05	-45.71
CCCS(=O)(=O)[N-]C(=O)C1=CC(COC)=CS1	REAL250004789019	0	31	-1.0	-52.84	293.94	0.89	-51.95
CCCS(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004789020	0	37	-1.0	-48.82	299.85	1.45	-47.37
CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004789021	0	31	-1.0	-53.30	277.40	-0.27	-53.57
CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004789022	0	30	-1.0	-52.86	276.64	-0.02	-52.88
CCCS(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004789023	0	34	-1.0	-50.57	288.59	3.13	-47.44
CCCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004789024	0	30	-1.0	-46.11	272.26	2.02	-44.09
CCCS(=O)(=O)[N-]C(=O)C1(CC)CCC(F)(F)CC1	REAL250004789025	0	39	-1.0	-43.94	308.46	4.03	-39.91
CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)C=NN1C	REAL250004789026	0	30	-1.0	-46.94	282.64	1.42	-45.52
CCCS(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004789027	0	37	-1.0	-49.17	301.17	3.27	-45.90
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004789028	0	37	-1.0	-48.67	311.20	1.70	-46.97
CCCS(=O)(=O)[N-]C(=O)C1CCN(C(=O)OC)CC1	REAL250004789029	0	38	-1.0	-50.59	319.86	1.06	-49.53
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1Cl	REAL250004789030	0	32	-1.0	-50.20	298.91	2.16	-48.04
CCCS(=O)(=O)[N-]C(=O)C1(COC)CCCCC1	REAL250004789031	0	40	-1.0	-51.67	315.86	2.28	-49.39
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCCN12	REAL250004789032	0	37	-1.0	-53.49	302.47	2.99	-50.50
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CSC=C2S1	REAL250004789033	0	27	-1.0	-53.56	276.57	2.53	-51.03
CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1C	REAL250004789034	0	39	-1.0	-48.81	323.66	4.57	-44.24
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C(F)F)O1	REAL250004789035	0	30	-1.0	-48.00	282.83	1.90	-46.10
CCCS(=O)(=O)[N-]C(=O)CC1=COC2=CC=C(C)C=C12	REAL250004789036	0	36	-1.0	-53.05	319.16	3.86	-49.19
CCCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=C(F)C=C1	REAL250004789037	0	34	-1.0	-49.66	308.37	2.96	-46.70
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004789038	0	32	-1.0	-52.17	280.65	0.16	-52.01
CCCS(=O)(=O)[N-]C(=O)CC1(C#N)CCOCC1	REAL250004789039	0	35	-1.0	-50.88	294.07	0.41	-50.47
CCCS(=O)(=O)[N-]C(=O)C1CC2=C(Cl)C=CC=C21	REAL250004789040	0	31	-1.0	-48.88	291.83	3.89	-44.99
CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004789041	0	33	-1.0	-46.94	288.66	2.29	-44.65
CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2CC1	REAL250004789042	0	40	-1.0	-49.89	323.95	5.07	-44.82
CCCS(=O)(=O)[N-]C(=O)CC(C1CCC1)C1CCC1	REAL250004789043	0	43	-1.0	-49.21	334.56	4.94	-44.27
CCCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=C(C)C=C1	REAL250004789044	0	40	-1.0	-53.19	345.71	4.53	-48.66
CCCS(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004789045	0	40	-1.0	-50.85	306.16	4.09	-46.76
CCCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004789046	0	28	-1.0	-45.55	264.23	0.36	-45.19
CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004789047	0	40	-1.0	-48.75	322.69	4.45	-44.30
CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=N1	REAL250004789048	0	28	-1.0	-51.24	272.98	1.39	-49.85
CCCCCCCCC(C)C(=O)[N-]S(=O)(=O)CCC	REAL250004789049	0	47	-1.0	-48.54	377.47	5.82	-42.72
CCCC(OCC)C(=O)[N-]S(=O)(=O)CCC	REAL250004789050	0	36	-1.0	-51.68	302.61	2.20	-49.48
CCCS(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004789051	0	35	-1.0	-50.50	296.35	4.54	-45.96
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(SC)O1	REAL250004789052	0	31	-1.0	-50.73	291.11	1.98	-48.75
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004789053	0	28	-1.0	-50.79	270.03	2.42	-48.37
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004789054	0	36	-1.0	-54.08	307.65	4.15	-49.93
CCCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1C	REAL250004789055	0	40	-1.0	-54.11	340.48	4.55	-49.56
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2=CC=CC=C2)C1	REAL250004789056	0	40	-1.0	-49.86	329.51	5.17	-44.69
CCCS(=O)(=O)[N-]C(=O)C1=CN(CCCOC)N=C1	REAL250004789057	0	37	-1.0	-52.88	328.56	0.64	-52.24
CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004789058	0	31	-1.0	-51.83	281.51	1.47	-50.36
CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004789059	0	35	-1.0	-46.52	299.99	2.29	-44.23
CCCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004789060	0	29	-1.0	-51.21	275.34	1.75	-49.46
CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1C	REAL250004789061	0	37	-1.0	-53.64	320.49	3.80	-49.84
CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC(C)=C1	REAL250004789062	0	37	-1.0	-52.45	325.73	3.78	-48.67
CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004789063	0	29	-1.0	-57.97	277.87	1.69	-56.28
CCCS(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004789064	0	30	-1.0	-56.62	284.66	1.11	-55.51
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(=O)NC=C21	REAL250004789065	0	33	-1.0	-48.22	293.75	2.01	-46.21
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN2C=CN=C12	REAL250004789066	0	33	-1.0	-61.91	295.28	3.70	-58.21
CCCS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004789067	0	37	-1.0	-49.87	303.41	3.69	-46.18
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC	REAL250004789068	0	33	-1.0	-48.43	289.70	2.02	-46.41
CCCS(=O)(=O)[N-]C(=O)COCC1=CC=C(C)C=C1	REAL250004789069	0	37	-1.0	-52.29	325.73	3.79	-48.50
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=CC=C1F	REAL250004789070	0	30	-1.0	-55.19	284.15	3.16	-52.03
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1C	REAL250004789071	0	34	-1.0	-53.25	291.48	2.26	-50.99
CCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=CNC1=O	REAL250004789072	0	33	-1.0	-66.59	293.06	0.92	-65.67
CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004789073	0	27	-1.0	-46.52	261.42	0.90	-45.62
CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004789074	0	36	-1.0	-50.20	312.66	4.15	-46.05
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2CCCC2)=C1	REAL250004789075	0	39	-1.0	-54.61	325.29	2.75	-51.86
CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1CC	REAL250004789076	0	30	-1.0	-46.84	283.23	1.76	-45.08
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C(=O)OC)O1	REAL250004789077	0	33	-1.0	-47.72	304.69	1.55	-46.17
CCCS(=O)(=O)[N-]C(=O)CN1C=C(C(=O)OC)C=N1	REAL250004789078	0	33	-1.0	-52.23	306.83	0.95	-51.28
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1=CC=CO1	REAL250004789079	0	34	-1.0	-60.10	310.48	2.57	-57.53
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(N)=O)O1	REAL250004789080	0	32	-1.0	-48.88	302.33	-1.56	-50.44
CCCCC(C(=O)[N-]S(=O)(=O)CCC)C(C)C	REAL250004789081	0	41	-1.0	-48.26	322.65	4.30	-43.96
CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004789082	0	37	-1.0	-49.04	303.38	3.69	-45.35
CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC(F)=CC=C21	REAL250004789083	0	34	-1.0	-46.84	298.57	3.96	-42.88
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C)C(C)=C1	REAL250004789084	0	40	-1.0	-51.56	336.17	5.40	-46.16
CCCS(=O)(=O)[N-]C(=O)C1=CN(CCOCC)N=C1	REAL250004789085	0	37	-1.0	-49.83	328.92	0.83	-49.00
CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004789086	0	27	-1.0	-57.46	266.44	0.41	-57.05
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(OCC)=C1	REAL250004789087	0	38	-1.0	-52.52	331.10	3.57	-48.95
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(OC)C=C1	REAL250004789088	0	35	-1.0	-51.38	309.18	2.66	-48.72
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(Cl)=C1	REAL250004789089	0	30	-1.0	-45.08	292.44	3.39	-41.69
CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004789090	0	24	-1.0	-50.80	252.37	1.67	-49.13
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1(C)C	REAL250004789091	0	40	-1.0	-52.40	328.82	5.13	-47.27
CCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CS1	REAL250004789092	0	31	-1.0	-48.52	288.37	3.14	-45.38
CCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004789093	0	32	-1.0	-53.43	288.03	0.11	-53.32
CCCS(=O)(=O)[N-]C(=O)CCCOCCOCC	REAL250004789094	0	40	-1.0	-52.37	342.34	0.88	-51.49
CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(SC)=C1	REAL250004789095	0	31	-1.0	-50.08	294.22	2.16	-47.92
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(NC(C)=O)=C1	REAL250004789096	0	33	-1.0	-53.27	300.18	0.82	-52.45
CCCS(=O)(=O)[N-]C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004789097	0	30	-1.0	-54.34	279.55	2.63	-51.71
CCCS(=O)(=O)[N-]C(=O)CCC1=CC(OC)=NO1	REAL250004789098	0	33	-1.0	-44.96	299.17	-0.79	-45.75
CCCS(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004789099	0	33	-1.0	-49.93	296.93	2.51	-47.42
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004789100	0	29	-1.0	-49.00	279.40	1.72	-47.28
CCCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004789101	0	24	-1.0	-51.44	252.34	1.61	-49.83
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004789102	0	38	-1.0	-51.61	314.95	2.12	-49.49
CCCS(=O)(=O)[N-]C(=O)CC(CC)C(C)(C)C	REAL250004789103	0	41	-1.0	-47.51	311.70	3.17	-44.34
CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1CC	REAL250004789104	0	33	-1.0	-48.34	287.83	3.60	-44.74
CCCS(=O)(=O)[N-]C(=O)C1=C(COC)SC=C1	REAL250004789105	0	31	-1.0	-53.39	289.25	0.89	-52.50
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004789106	0	34	-1.0	-56.74	301.15	4.00	-52.74
CCCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CCC1	REAL250004789107	0	41	-1.0	-54.37	322.25	3.51	-50.86
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=NN1C	REAL250004789108	0	33	-1.0	-48.10	303.25	0.95	-47.15
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)OC)O1	REAL250004789109	0	37	-1.0	-55.83	322.27	2.22	-53.61
CCCS(=O)(=O)[N-]C(=O)C1=CN2CCC(C)CC2=N1	REAL250004789110	0	37	-1.0	-59.91	313.85	2.86	-57.05
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)S1	REAL250004789111	0	28	-1.0	-48.26	287.04	3.04	-45.22
CCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C2=CC=CC=C21	REAL250004789112	0	35	-1.0	-53.81	306.36	0.51	-53.30
CCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004789113	0	36	-1.0	-45.91	300.81	3.21	-42.70
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C)=C1	REAL250004789114	0	37	-1.0	-51.30	319.17	4.86	-46.44
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004789115	0	27	-1.0	-50.14	264.50	1.24	-48.90
CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004789116	0	26	-1.0	-49.30	252.34	-2.31	-51.61
CCCS(=O)(=O)[N-]C(=O)C=CC1=CN=C(C)S1	REAL250004789117	0	30	-1.0	-50.49	287.05	1.31	-49.18
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004789118	0	29	-1.0	-52.07	268.66	1.30	-50.77
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004789119	0	33	-1.0	-48.14	301.65	-2.12	-50.26
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=CN=CC=C21	REAL250004789120	0	35	-1.0	-52.11	307.65	3.20	-48.91
CCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004789121	0	32	-1.0	-59.01	283.96	-0.12	-59.13
CCCS(=O)(=O)[N-]C(=O)C(OCC)C(C)C	REAL250004789122	0	36	-1.0	-50.92	298.28	2.56	-48.36
CCCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004789123	0	36	-1.0	-45.32	297.40	0.17	-45.15
CCCS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004789124	0	33	-1.0	-46.21	278.38	-0.89	-47.10
CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)NC(C2CC2)=C1	REAL250004789125	0	39	-1.0	-58.22	334.38	4.26	-53.96
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004789126	0	31	-1.0	-49.38	282.21	2.46	-46.92
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004789127	0	32	-1.0	-65.92	283.91	-2.05	-67.97
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C(F)(F)F	REAL250004789128	0	34	-1.0	-48.43	296.83	3.12	-45.31
CCCS(=O)(=O)[N-]C(=O)C(CC)NC(C)=O	REAL250004789129	0	33	-1.0	-45.93	282.71	-1.01	-46.94
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1F	REAL250004789130	0	30	-1.0	-56.37	278.58	3.02	-53.35
CCCS(=O)(=O)[N-]C(=O)[C@@H](CC(C)C)NC(C)=O	REAL250004789131	0	39	-1.0	-58.93	321.29	1.49	-57.44
CCCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)C=CC2=N1	REAL250004789132	0	33	-1.0	-60.11	297.58	3.22	-56.89
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2CCCC2)=N1	REAL250004789133	0	37	-1.0	-51.19	317.23	0.14	-51.05
CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004789134	0	29	-1.0	-54.96	280.55	1.70	-53.26
CCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004789135	0	29	-1.0	-47.65	261.99	-0.90	-48.55
CCCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004789136	0	30	-1.0	-60.69	273.13	2.57	-58.12
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CCC1	REAL250004789137	0	37	-1.0	-49.23	316.37	3.32	-45.91
CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004789138	0	32	-1.0	-47.63	285.30	1.49	-46.14
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004789139	0	30	-1.0	-51.56	277.37	2.60	-48.96
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1F	REAL250004789140	0	30	-1.0	-57.18	282.26	3.14	-54.04
CCCS(=O)(=O)[N-]C(=O)C1CC1(C)Br	REAL250004789141	0	27	-1.0	-48.33	258.09	1.85	-46.48
CCCS(=O)(=O)[N-]C(=O)CCC1=NN=C(C(F)F)O1	REAL250004789142	0	31	-1.0	-46.96	296.41	-3.17	-50.13
CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004789143	0	30	-1.0	-53.28	265.79	2.14	-51.14
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCCO1	REAL250004789144	0	40	-1.0	-52.10	314.85	2.81	-49.29
CCCS(=O)(=O)[N-]C(=O)C(C)=CC1CCC(C)CC1	REAL250004789145	0	43	-1.0	-51.10	337.05	4.96	-46.14
CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=CC=C21	REAL250004789146	0	33	-1.0	-61.54	297.19	2.08	-59.46
CCCS(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004789147	0	37	-1.0	-51.08	299.23	1.87	-49.21
CCCS(=O)(=O)[N-]C(=O)CN1CC(=O)N(C)C1=O	REAL250004789148	0	32	-1.0	-52.16	292.62	-0.21	-52.37
CCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004789149	0	35	-1.0	-49.84	286.91	0.94	-48.90
CCCS(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004789150	0	28	-1.0	-52.09	274.66	1.37	-50.72
CCCS(=O)(=O)[N-]C(=O)C1CCC1C1=CC=C(F)C=C1	REAL250004789151	0	37	-1.0	-49.00	312.56	4.37	-44.63
CCCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004789152	0	27	-1.0	-52.57	265.25	1.26	-51.31
CCCS(=O)(=O)[N-]C(=O)CCCCCCSC	REAL250004789153	0	39	-1.0	-48.14	340.56	4.19	-43.95
CCCS(=O)(=O)[N-]C(=O)C=CSC1=CC=CC=C1	REAL250004789154	0	32	-1.0	-51.18	305.30	3.90	-47.28
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004789155	0	34	-1.0	-63.75	292.15	0.64	-63.11
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004789156	0	31	-1.0	-49.55	288.51	3.15	-46.40
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(OCC)=C1	REAL250004789157	0	40	-1.0	-49.65	342.60	3.86	-45.79
CCCS(=O)(=O)[N-]C(=O)CC1=C2CCCCN2N=C1	REAL250004789158	0	37	-1.0	-53.04	313.58	2.23	-50.81
CCCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004789159	0	31	-1.0	-47.02	268.05	-0.03	-47.05
CCCS(=O)(=O)[N-]C(=O)C1(C)COC2=CC=CC=C2O1	REAL250004789160	0	36	-1.0	-53.79	311.54	2.13	-51.66
CCCS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004789161	0	37	-1.0	-52.39	290.82	3.00	-49.39
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1C	REAL250004789162	0	33	-1.0	-48.87	286.91	0.42	-48.45
CCCS(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004789163	0	35	-1.0	-55.70	304.53	3.46	-52.24
CCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCNC1=O	REAL250004789164	0	40	-1.0	-57.15	321.60	-0.22	-57.37
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC(C)=C(C)C=C1C	REAL250004789165	0	40	-1.0	-52.24	335.65	5.06	-47.18
CCCS(=O)(=O)[N-]C(=O)C1(C)CCC(F)(F)CC1	REAL250004789166	0	36	-1.0	-44.88	296.48	2.83	-42.05
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C2NC=CC2=C1	REAL250004789167	0	35	-1.0	-55.24	311.09	3.39	-51.85
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CCCC2)N=C1	REAL250004789168	0	40	-1.0	-51.12	338.51	3.49	-47.63
CCCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=C1	REAL250004789169	0	34	-1.0	-49.80	307.07	-0.14	-49.94
CCCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC(C)=C1	REAL250004789170	0	40	-1.0	-53.51	345.95	4.48	-49.03
CCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)C1(C)C	REAL250004789171	0	40	-1.0	-50.92	330.66	5.11	-45.81
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(OC)=C1C	REAL250004789172	0	37	-1.0	-53.62	312.85	2.91	-50.71
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCOC)N=C1	REAL250004789173	0	37	-1.0	-49.81	322.89	0.31	-49.50
CCCS(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004789174	0	37	-1.0	-49.06	317.56	4.71	-44.35
CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004789175	0	30	-1.0	-61.62	270.81	0.74	-60.88
CCCS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004789176	0	35	-1.0	-49.52	273.44	2.75	-46.77
CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(Cl)C=C21	REAL250004789177	0	31	-1.0	-48.37	291.84	3.89	-44.48
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C	REAL250004789178	0	33	-1.0	-52.93	291.52	1.38	-51.55
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004789179	0	30	-1.0	-45.82	285.66	1.34	-44.48
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004789180	0	29	-1.0	-52.93	276.66	1.37	-51.56
CCCS(=O)(=O)[N-]C(=O)C(OCC)C1CCOC1	REAL250004789181	0	38	-1.0	-49.89	317.07	1.33	-48.56
CCCS(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004789182	0	41	-1.0	-44.84	302.28	2.91	-41.93
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC(OC)=C1	REAL250004789183	0	40	-1.0	-55.01	331.95	3.05	-51.96
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)(C)C)C=C1	REAL250004789184	0	42	-1.0	-52.63	343.99	5.27	-47.36
CCCS(=O)(=O)[N-]C(=O)CC1CCOCC1OCC	REAL250004789185	0	41	-1.0	-47.97	334.25	0.72	-47.25
CCCS(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004789186	0	37	-1.0	-50.10	325.91	5.02	-45.08
CCCS(=O)(=O)[N-]C(=O)C=CCOC1CCOCC1	REAL250004789187	0	39	-1.0	-52.15	331.72	0.76	-51.39
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)N=C1	REAL250004789188	0	30	-1.0	-48.00	291.51	2.00	-46.00
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(C#N)C=C1	REAL250004789189	0	37	-1.0	-47.08	323.23	4.13	-42.95
CCCS(=O)(=O)[N-]C(=O)CN1N=C(C)C=C1C(F)F	REAL250004789190	0	33	-1.0	-56.11	305.82	1.53	-54.58
CCCS(=O)(=O)[N-]C(=O)C1(CC)CCNC1=O	REAL250004789191	0	34	-1.0	-48.96	280.81	-0.75	-49.71
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)OCC)C1	REAL250004789192	0	39	-1.0	-54.88	329.30	3.30	-51.58
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C(=O)OC)=C1	REAL250004789193	0	36	-1.0	-51.46	318.23	3.44	-48.02
CCCS(=O)(=O)[N-]C(=O)CC1=CN2C=C(F)C=CC2=N1	REAL250004789194	0	33	-1.0	-57.52	302.36	3.50	-54.02
CCCS(=O)(=O)[N-]C(=O)C1=NC=C(OC)C=C1F	REAL250004789195	0	30	-1.0	-56.03	277.37	-0.31	-56.34
CCCS(=O)(=O)[N-]C(=O)C(C)CN1C=CC(C)=N1	REAL250004789196	0	36	-1.0	-48.06	313.58	2.18	-45.88
CCCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=NC=C2C=C1	REAL250004789197	0	35	-1.0	-49.66	310.85	3.31	-46.35
CCCS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004789198	0	34	-1.0	-67.82	298.24	2.79	-65.03
CCCS(=O)(=O)[N-]C(=O)CN1CCCCC(=O)C1=O	REAL250004789199	0	36	-1.0	-51.59	306.82	0.98	-50.61
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004789200	0	29	-1.0	-55.54	268.46	1.04	-54.50
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004789201	0	29	-1.0	-43.56	265.10	1.03	-42.53
CCCS(=O)(=O)[N-]C(=O)C1CC12CC(OCC)C2	REAL250004789202	0	38	-1.0	-51.10	322.90	2.51	-48.59
CCCS(=O)(=O)[N-]C(=O)CC[C@H]1CC[C@@H](C(N)=O)O1	REAL250004789203	0	38	-1.0	-61.00	325.76	-1.19	-62.19
CCCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004789204	0	27	-1.0	-49.32	264.45	0.08	-49.24
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=NC=N1	REAL250004789205	0	28	-1.0	-44.37	278.27	1.17	-43.20
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC)S1	REAL250004789206	0	33	-1.0	-51.35	303.46	3.54	-47.81
CCCS(=O)(=O)[N-]C(=O)CCCCCOCC	REAL250004789207	0	39	-1.0	-49.34	329.85	2.21	-47.13
CCCS(=O)(=O)[N-]C(=O)CCCOC1CCOCC1	REAL250004789208	0	41	-1.0	-50.43	339.95	0.93	-49.50
CCCS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004789209	0	34	-1.0	-56.22	289.87	2.15	-54.07
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C1CC1	REAL250004789210	0	37	-1.0	-54.79	323.03	2.94	-51.85
CCCS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC(C)(C)C	REAL250004789211	0	39	-1.0	-52.45	332.17	2.38	-50.07
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)C(F)=C1	REAL250004789212	0	34	-1.0	-49.32	306.21	2.20	-47.12
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CC=C2)=C1	REAL250004789213	0	34	-1.0	-49.27	305.83	4.34	-44.93
CCCS(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004789214	0	38	-1.0	-47.29	295.19	1.73	-45.56
CCCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004789215	0	29	-1.0	-46.32	268.99	3.37	-42.95
CCCS(=O)(=O)[N-]C(=O)C(OCC)C1CCOCC1	REAL250004789216	0	41	-1.0	-53.68	330.34	2.00	-51.68
CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004789217	0	32	-1.0	-59.08	288.56	2.63	-56.45
CCCS(=O)(=O)[N-]C(=O)C(OCC)C1CCCC1	REAL250004789218	0	40	-1.0	-51.26	327.28	3.78	-47.48
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC(C)(C)OC2=C1	REAL250004789219	0	38	-1.0	-56.54	324.86	3.49	-53.05
CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCCC1	REAL250004789220	0	36	-1.0	-48.60	308.48	2.73	-45.87
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1	REAL250004789221	0	33	-1.0	-51.96	289.21	1.26	-50.70
CCCS(=O)(=O)[N-]C(=O)C1=NC(C(C)(C)C)=CS1	REAL250004789222	0	35	-1.0	-54.69	314.40	1.82	-52.87
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004789223	0	34	-1.0	-51.07	304.68	2.38	-48.69
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC#N)N=C1	REAL250004789224	0	34	-1.0	-51.80	310.07	1.74	-50.06
CCCS(=O)(=O)[N-]C(=O)CC1NC(=O)C2=CC=CC=C21	REAL250004789225	0	35	-1.0	-51.37	309.74	0.56	-50.81
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004789226	0	30	-1.0	-54.60	273.44	0.37	-54.23
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=N1	REAL250004789227	0	35	-1.0	-54.65	306.22	2.62	-52.03
CCCS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004789228	0	35	-1.0	-54.79	285.41	1.81	-52.98
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC2CC2)S1	REAL250004789229	0	33	-1.0	-49.39	308.61	2.35	-47.04
CCCS(=O)(=O)[N-]C(=O)C1=NC=CN=C1SC	REAL250004789230	0	29	-1.0	-54.16	276.55	-0.33	-54.49
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004789231	0	30	-1.0	-51.95	277.83	-0.30	-52.25
CCCS(=O)(=O)[N-]C(=O)CCCC(=O)C1=CC=CC=C1	REAL250004789232	0	38	-1.0	-58.06	332.97	4.24	-53.82
CCCS(=O)(=O)[N-]C(=O)CN(C(C)=O)C1=CC=CC=C1	REAL250004789233	0	37	-1.0	-49.41	316.26	2.80	-46.61
CCCS(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004789234	0	34	-1.0	-63.62	289.21	1.69	-61.93
CCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1CC	REAL250004789235	0	39	-1.0	-51.54	306.15	3.38	-48.16
CCCS(=O)(=O)[N-]C(=O)[C@]1(C2=CC=CC=C2)C[C@@H](F)C1	REAL250004789236	0	37	-1.0	-47.28	319.96	4.58	-42.70
CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004789237	0	30	-1.0	-56.29	280.36	1.31	-54.98
CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)S1	REAL250004789238	0	33	-1.0	-49.40	300.34	3.30	-46.10
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004789239	0	29	-1.0	-51.47	269.70	1.30	-50.17
CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(CC)N=C1	REAL250004789240	0	37	-1.0	-52.33	317.44	2.66	-49.67
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004789241	0	31	-1.0	-54.47	285.28	3.38	-51.09
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCOC2=C1	REAL250004789242	0	34	-1.0	-50.72	305.81	2.02	-48.70
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004789243	0	31	-1.0	-48.43	286.17	3.41	-45.02
CCCS(=O)(=O)[N-]C(=O)CN1C=CC(C(=O)OC)=N1	REAL250004789244	0	33	-1.0	-54.98	306.10	0.93	-54.05
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)N=C1C	REAL250004789245	0	37	-1.0	-45.05	317.16	2.01	-43.04
CCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004789246	0	30	-1.0	-53.55	272.55	2.32	-51.23
CCCS(=O)(=O)[N-]C(=O)C1CCC2=NN=CN2CC1	REAL250004789247	0	36	-1.0	-53.23	300.98	3.73	-49.50
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)N=CNC2=C1	REAL250004789248	0	32	-1.0	-55.82	293.22	0.54	-55.28
CCCS(=O)(=O)[N-]C(=O)C1(C)OCCC2=CC=CC=C21	REAL250004789249	0	38	-1.0	-51.94	315.60	2.65	-49.29
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1NC(=O)CO2	REAL250004789250	0	33	-1.0	-55.04	293.25	-0.17	-55.21
CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)N=CO1	REAL250004789251	0	26	-1.0	-48.75	260.45	-2.14	-50.89
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC(C)=NO2)CC1	REAL250004789252	0	33	-1.0	-46.88	293.58	2.80	-44.08
CCCS(=O)(=O)[N-]C(=O)C1CCN(C)C2=CC=CC=C21	REAL250004789253	0	39	-1.0	-51.80	315.59	3.07	-48.73
CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004789254	0	29	-1.0	-58.85	268.58	0.64	-58.21
CCCS(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004789255	0	36	-1.0	-52.06	301.42	-0.76	-52.82
CCCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004789256	0	40	0.0	-57.61	304.48	2.73	-54.88
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCN(C)C2=C1	REAL250004789257	0	37	-1.0	-53.49	312.54	0.84	-52.65
CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004789258	0	27	-1.0	-57.01	266.41	2.05	-54.96
CCCS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CO1	REAL250004789259	0	40	-1.0	-51.73	320.74	2.79	-48.94
CCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004789260	0	35	-1.0	-45.80	287.59	2.36	-43.44
CCCS(=O)(=O)[N-]C(=O)CN1CCCCS1(=O)=O	REAL250004789261	0	35	-1.0	-64.09	307.38	-1.46	-65.55
CCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1C	REAL250004789262	0	35	-1.0	-56.72	305.49	3.13	-53.59
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C=C1	REAL250004789263	0	34	-1.0	-57.64	293.44	3.09	-54.55
CCCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004789264	0	32	-1.0	-60.51	293.43	1.63	-58.88
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C(C)C	REAL250004789265	0	37	-1.0	-47.47	304.50	1.26	-46.21
CCCS(=O)(=O)[N-]C(=O)C(CC)CC1=CC=CC(C)=C1	REAL250004789266	0	42	-1.0	-52.70	347.87	5.35	-47.35
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(C)(C)C)=C1	REAL250004789267	0	40	-1.0	-56.24	327.83	3.37	-52.87
CCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004789268	0	30	-1.0	-50.54	266.56	1.81	-48.73
CCCS(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004789269	0	37	-1.0	-48.88	304.54	1.88	-47.00
CCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@]1(OC)OCC2	REAL250004789270	0	39	-1.0	-53.21	311.41	1.88	-51.33
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2OC1	REAL250004789271	0	36	-1.0	-51.78	314.63	3.41	-48.37
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC	REAL250004789272	0	33	-1.0	-58.19	287.70	1.65	-56.54
CCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004789273	0	28	-1.0	-50.88	269.87	2.31	-48.57
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=N1	REAL250004789274	0	29	-1.0	-51.22	280.04	1.70	-49.52
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=NC=CC=C12	REAL250004789275	0	35	-1.0	-51.01	307.60	3.06	-47.95
CCCS(=O)(=O)[N-]C(=O)CC1=CC2=NC=CC=C2C=C1	REAL250004789276	0	35	-1.0	-54.91	310.95	3.19	-51.72
CCCS(=O)(=O)[N-]C(=O)CC1=CSC(C2CC2)=N1	REAL250004789277	0	33	-1.0	-52.18	306.33	2.01	-50.17
CCCS(=O)(=O)[N-]C(=O)C1=COC(C(C)(C)C)=N1	REAL250004789278	0	35	-1.0	-52.97	308.47	-0.68	-53.65
CCCS(=O)(=O)[N-]C(=O)CCC1CCC2=CC=CC=C21	REAL250004789279	0	40	-1.0	-50.36	333.54	5.38	-44.98
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=CC=N1	REAL250004789280	0	29	-1.0	-51.31	282.35	1.34	-49.97
CCCS(=O)(=O)[N-]C(=O)CCC1CC(C)(C)CO1	REAL250004789281	0	40	-1.0	-49.59	328.48	2.10	-47.49
CCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)(F)F	REAL250004789282	0	35	-1.0	-45.95	291.36	2.43	-43.52
CCCS(=O)(=O)[N-]C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004789283	0	40	-1.0	-50.87	330.74	4.22	-46.65
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](OC(F)F)CC1	REAL250004789284	0	37	-1.0	-49.60	313.66	1.67	-47.93
CCCS(=O)(=O)[N-]C(=O)CCCN(C)C(=O)OCC	REAL250004789285	0	40	-1.0	-54.94	344.47	1.89	-53.05
CCCS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)CO1	REAL250004789286	0	41	-1.0	-51.99	329.74	3.45	-48.54
CCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004789287	0	35	-1.0	-41.11	268.16	2.50	-38.61
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004789288	0	35	-1.0	-47.62	294.61	1.61	-46.01
CCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004789289	0	27	-1.0	-59.34	266.45	2.00	-57.34
CCCS(=O)(=O)[N-]C(=O)C1=NN(CC(C)C)C=C1	REAL250004789290	0	36	-1.0	-59.32	313.92	2.29	-57.03
CCCS(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004789291	0	39	-1.0	-48.07	334.23	5.20	-42.87
CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(=O)OC)=N1	REAL250004789292	0	29	-1.0	-54.88	290.48	-0.14	-55.02
CCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004789293	0	37	-1.0	-53.23	306.58	1.95	-51.28
CCCS(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004789294	0	34	-1.0	-49.89	285.75	0.34	-49.55
CCCS(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004789295	0	36	-1.0	-47.76	308.21	-0.47	-48.23
CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1CC	REAL250004789296	0	37	-1.0	-49.68	320.04	3.34	-46.34
CCCS(=O)(=O)[N-]C(=O)C1=C2N=CC(C)=CN2N=C1	REAL250004789297	0	32	-1.0	-64.02	292.61	1.72	-62.30
CCCS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004789298	0	38	-1.0	-55.35	313.85	2.84	-52.51
CCCS(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004789299	0	38	-1.0	-49.28	308.80	1.89	-47.39
CCCS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004789300	0	37	-1.0	-48.51	290.43	3.23	-45.28
CCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004789301	0	34	-1.0	-52.27	291.83	2.29	-49.98
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004789302	0	31	-1.0	-49.71	277.78	2.06	-47.65
CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004789303	0	29	-1.0	-44.35	265.26	1.02	-43.33
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004789304	0	34	-1.0	-47.73	298.68	3.17	-44.56
CCCS(=O)(=O)[N-]C(=O)CC1=C(C)N=C(C)S1	REAL250004789305	0	32	-1.0	-49.46	296.09	1.33	-48.13
CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004789306	0	33	-1.0	-52.11	297.08	1.42	-50.69
CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1CC	REAL250004789307	0	31	-1.0	-50.99	289.52	3.59	-47.40
CCCS(=O)(=O)[N-]C(=O)C1CCC2=NNC=C2C1C	REAL250004789308	0	37	-1.0	-52.90	300.96	1.04	-51.86
CCCS(=O)(=O)[N-]C(=O)C1(OC)CCSC1	REAL250004789309	0	32	-1.0	-44.44	278.32	0.41	-44.03
CCCS(=O)(=O)[N-]C(=O)C1(OC)CCS(=O)(=O)C1	REAL250004789310	0	34	-1.0	-52.21	296.84	-3.33	-55.54
CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004789311	0	29	-1.0	-51.09	271.03	1.22	-49.87
CCCS(=O)(=O)[N-]C(=O)CONC(=O)OC(C)(C)C	REAL250004789312	0	38	-1.0	-55.23	328.76	0.22	-55.01
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OCC	REAL250004789313	0	36	-1.0	-58.52	308.51	2.55	-55.97
CCCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C)(C3)C1)C2	REAL250004789314	0	44	-1.0	-53.13	332.19	4.55	-48.58
CCCS(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004789315	0	40	-1.0	-51.37	317.82	4.45	-46.92
CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=C(OC)N2N=C1	REAL250004789316	0	34	-1.0	-59.94	303.67	0.66	-59.28
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C(=O)OC)O1	REAL250004789317	0	33	-1.0	-47.74	304.68	1.61	-46.13
CCCS(=O)(=O)[N-]C(=O)C1=NNC2=C1CC(C)CC2	REAL250004789318	0	37	-1.0	-59.03	310.62	1.54	-57.49
CCCS(=O)(=O)[N-]C(=O)C1=C2CC(C)CCC2=NN1	REAL250004789318	1	37	-1.0	-49.35	310.56	1.53	-47.82
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC	REAL250004789319	0	35	-1.0	-48.64	286.19	1.05	-47.59
CCCS(=O)(=O)[N-]C(=O)CC1=C(C)N=C(CC)N=C1C	REAL250004789320	0	40	-1.0	-49.27	338.01	2.39	-46.88
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004789321	0	34	-1.0	-60.57	289.63	-1.63	-62.20
CCCS(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004789322	0	29	-1.0	-55.29	276.68	2.08	-53.21
CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004789323	0	37	-1.0	-49.80	318.16	4.96	-44.84
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)=O)=C1	REAL250004789324	0	31	-1.0	-55.85	283.10	0.83	-55.02
CCCS(=O)(=O)[N-]C(=O)C1=NC(OC)=CC(OC)=N1	REAL250004789325	0	33	-1.0	-51.10	303.58	-3.48	-54.58
CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004789326	0	33	-1.0	-61.54	296.14	0.61	-60.93
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C(C)=C1	REAL250004789327	0	35	-1.0	-53.23	303.96	3.33	-49.90
CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C(C2CC2)=C1	REAL250004789328	0	37	-1.0	-59.97	323.42	2.76	-57.21
CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C(=O)OC	REAL250004789329	0	39	-1.0	-57.49	315.83	3.29	-54.20
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004789330	0	31	-1.0	-59.79	283.83	-1.68	-61.47
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004789331	0	32	-1.0	-57.37	291.60	2.64	-54.73
CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C#N)C=C1C	REAL250004789332	0	37	-1.0	-46.32	324.69	4.23	-42.09
CCCS(=O)(=O)[N-]C(=O)C1=C2NN=C(C)C2=CC=C1	REAL250004789333	0	33	-1.0	-56.96	293.85	1.61	-55.35
CCCS(=O)(=O)[N-]C(=O)C1CCOC2(CCCC2)C1	REAL250004789334	0	41	-1.0	-49.74	321.94	2.42	-47.32
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C(C)=C1	REAL250004789335	0	34	-1.0	-46.45	306.51	3.64	-42.81
CCCS(=O)(=O)[N-]C(=O)C1CN(S(C)(=O)=O)C1	REAL250004789336	0	32	-1.0	-48.87	296.05	-2.87	-51.74
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004789337	0	31	-1.0	-49.97	279.10	0.88	-49.09
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(OC)N=C1	REAL250004789338	0	36	-1.0	-46.86	318.28	0.33	-46.53
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(=O)NC)=C1	REAL250004789339	0	36	-1.0	-69.52	318.43	-0.21	-69.73
CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)NC1=O	REAL250004789340	0	36	-1.0	-64.25	312.40	0.89	-63.36
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CCCC1	REAL250004789341	0	40	-1.0	-54.93	334.53	3.08	-51.85
CCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004789342	0	31	-1.0	-59.13	284.31	2.79	-56.34
CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004789343	0	27	-1.0	-57.36	266.44	2.11	-55.25
CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1CC1=CC=CC=C1	REAL250004789344	0	40	-1.0	-48.45	343.45	5.85	-42.60
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CN=N2)O1	REAL250004789345	0	33	-1.0	-58.75	308.02	0.76	-57.99
CCCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=N2)N=C1	REAL250004789346	0	33	-1.0	-55.23	304.91	2.68	-52.55
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(Cl)=C1	REAL250004789347	0	33	-1.0	-47.79	305.31	3.94	-43.85
CCCS(=O)(=O)[N-]C(=O)CCCN1N=C(C)C=C1C	REAL250004789348	0	39	-1.0	-53.46	336.28	2.69	-50.77
CCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004789349	0	31	-1.0	-67.05	282.54	1.12	-65.93
CCCS(=O)(=O)[N-]C(=O)C1CCOC(C(C)C)C1	REAL250004789350	0	40	-1.0	-49.21	322.03	2.10	-47.11
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004789351	0	35	-1.0	-53.75	295.61	2.28	-51.47
CCCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004789352	0	33	-1.0	-55.36	282.54	2.49	-52.87
CCCS(=O)(=O)[N-]C(=O)C1(OC)CS(=O)(=O)C1	REAL250004789353	0	31	-1.0	-49.11	281.97	-3.60	-52.71
CCCS(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004789354	0	38	-1.0	-54.81	318.69	3.16	-51.65
CCCS(=O)(=O)[N-]C(=O)C1CS(=O)(=O)CC(=O)N1	REAL250004789355	0	31	-1.0	-49.38	288.41	-5.18	-54.56
CCCS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004789356	0	37	-1.0	-48.95	295.05	3.64	-45.31
CCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004789357	0	31	-1.0	-48.17	284.31	3.25	-44.92
CCCS(=O)(=O)[N-]C(=O)C1(CCC2=CC=CC=C2)CC1	REAL250004789358	0	40	-1.0	-53.24	343.92	5.64	-47.60
CCCS(=O)(=O)[N-]C(=O)C1(C)CCOC2=CC=CC=C21	REAL250004789359	0	38	-1.0	-50.43	311.76	3.53	-46.90
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCCO1	REAL250004789360	0	38	-1.0	-52.98	319.95	2.98	-50.00
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(F)=C1OC	REAL250004789361	0	30	-1.0	-48.93	278.33	0.83	-48.10
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=N1	REAL250004789362	0	29	-1.0	-52.17	281.67	1.44	-50.73
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(=O)NC)C=C1	REAL250004789363	0	36	-1.0	-60.13	318.60	-0.24	-60.37
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1C	REAL250004789364	0	33	-1.0	-52.32	303.34	1.70	-50.62
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1(C)CC1	REAL250004789365	0	37	-1.0	-51.53	311.59	4.77	-46.76
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)(C)CC	REAL250004789366	0	42	-1.0	-49.95	324.80	4.77	-45.18
CCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004789367	0	41	-1.0	-44.13	300.75	3.51	-40.62
CCCS(=O)(=O)[N-]C(=O)C1(C#N)CCSCC1	REAL250004789368	0	32	-1.0	-42.39	285.49	1.88	-40.51
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC(C)(C)C	REAL250004789369	0	42	-1.0	-50.18	331.27	4.96	-45.22
CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004789370	0	36	-1.0	-48.34	300.88	1.92	-46.42
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004789371	0	34	-1.0	-45.25	299.70	0.98	-44.27
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C#N)C=C1C	REAL250004789372	0	34	-1.0	-48.23	308.70	3.47	-44.76
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=CC(F)=C2O1	REAL250004789373	0	33	-1.0	-53.90	304.34	3.23	-50.67
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)O1	REAL250004789374	0	31	-1.0	-52.57	285.37	1.43	-51.14
CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC(C)=C(C)N2N=C1	REAL250004789375	0	36	-1.0	-59.10	313.37	3.05	-56.05
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004789376	0	34	-1.0	-49.23	301.29	1.85	-47.38
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004789377	0	30	-1.0	-58.57	275.35	3.59	-54.98
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C2=CC=CN=C12	REAL250004789378	0	35	-1.0	-66.04	304.26	3.57	-62.47
CCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004789379	0	30	-1.0	-51.54	278.99	2.61	-48.93
C=CC1(CC(=O)[N-]S(=O)(=O)CCC)CCCCC1	REAL250004789380	0	40	-1.0	-46.80	306.24	3.52	-43.28
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(=O)OCC	REAL250004789381	0	33	-1.0	-48.10	297.86	2.25	-45.85
CCCS(=O)(=O)[N-]C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004789382	0	30	-1.0	-55.37	280.78	3.28	-52.09
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=CC=C2O1	REAL250004789383	0	33	-1.0	-53.61	297.92	3.17	-50.44
CCCS(=O)(=O)[N-]C(=O)CC1=NN(C(C)C)C=C1	REAL250004789384	0	36	-1.0	-57.99	312.09	1.99	-56.00
CCCS(=O)(=O)[N-]C(=O)C1=C2C(OC)=CC=CN2N=C1	REAL250004789385	0	34	-1.0	-61.70	300.47	2.37	-59.33
CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004789386	0	34	-1.0	-51.39	297.18	1.92	-49.47
CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004789387	0	29	-1.0	-53.59	271.79	0.73	-52.86
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004789388	0	34	-1.0	-49.60	291.95	2.73	-46.87
CCCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N=CS1	REAL250004789389	0	30	-1.0	-50.51	284.57	1.12	-49.39
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)C=C1	REAL250004789390	0	31	-1.0	-48.17	296.49	3.86	-44.31
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004789391	0	32	-1.0	-61.39	282.39	2.95	-58.44
CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)(C)C)=C1	REAL250004789392	0	39	-1.0	-51.64	332.52	3.69	-47.95
CCCS(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004789393	0	32	-1.0	-50.04	288.15	1.75	-48.29
CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004789394	0	39	0.0	-39.12	298.56	2.47	-36.65
CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004789394	1	39	0.0	-39.14	297.81	2.50	-36.64
CCCS(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004789394	1	38	-1.0	-51.42	303.36	0.60	-50.82
CCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004789395	0	30	-1.0	-47.29	281.07	1.64	-45.65
CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC(C2CC2)=C1	REAL250004789396	0	38	-1.0	-54.02	333.27	4.89	-49.13
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004789397	0	36	-1.0	-50.33	303.87	3.88	-46.45
CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004789398	0	29	-1.0	-49.06	270.62	-1.39	-50.45
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004789399	0	29	-1.0	-51.37	270.46	-3.17	-54.54
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004789400	0	29	-1.0	-44.59	269.54	-1.50	-46.09
CCCS(=O)(=O)[N-]C(=O)COC1=C(C)OC=CC1=O	REAL250004789401	0	33	-1.0	-63.15	301.89	1.96	-61.19
CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004789402	0	32	-1.0	-44.18	273.00	1.81	-42.37
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004789403	0	28	-1.0	-48.34	271.72	1.04	-47.30
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004789404	0	27	-1.0	-45.59	271.05	1.38	-44.21
CCCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004789405	0	33	-1.0	-51.62	277.22	2.46	-49.16
CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC(CC)=C1	REAL250004789406	0	32	-1.0	-45.25	301.77	2.31	-42.94
CCCS(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004789407	0	39	-1.0	-51.49	304.02	2.93	-48.56
CCCS(=O)(=O)[N-]C(=O)COCC1=NC(CC)=NO1	REAL250004789408	0	35	-1.0	-54.27	317.38	-0.68	-54.95
CCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004789409	0	32	-1.0	-54.72	280.79	1.61	-53.11
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2=CC=CO2)=C1	REAL250004789410	0	33	-1.0	-53.63	304.38	2.24	-51.39
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)(F)F)=N1	REAL250004789411	0	28	-1.0	-45.50	278.64	-0.45	-45.95
CCCS(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004789412	0	31	-1.0	-51.48	299.66	-0.68	-52.16
CCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004789413	0	29	-1.0	-57.76	268.53	0.65	-57.11
CCCC1=CC(C(=O)[N-]S(=O)(=O)CCC)=CC(=O)N1	REAL250004789414	0	36	-1.0	-55.02	316.81	1.22	-53.80
CCCS(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004789415	0	38	-1.0	-51.16	296.65	1.73	-49.43
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OCC)=N1	REAL250004789416	0	36	-1.0	-55.53	317.33	0.74	-54.79
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004789417	0	32	-1.0	-56.52	282.03	1.55	-54.97
CCCS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004789418	0	40	0.0	-67.55	325.37	2.56	-64.99
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)NC1=O	REAL250004789419	0	36	-1.0	-63.39	310.83	1.50	-61.89
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004789420	0	26	-1.0	-40.88	265.05	0.90	-39.98
CCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004789421	0	34	-1.0	-60.71	293.05	2.26	-58.45
CCCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)N=C2NC=C1	REAL250004789422	0	32	-1.0	-73.99	289.66	1.10	-72.89
CCCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)NC2=NC=C1	REAL250004789422	1	32	-1.0	-62.81	289.82	1.10	-61.71
CCCS(=O)(=O)[N-]C(=O)CN1N=C(C)C2=CC=CN=C21	REAL250004789423	0	35	-1.0	-62.11	315.39	2.23	-59.88
CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004789424	0	34	-1.0	-49.09	298.25	2.49	-46.60
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(CC)NC1=O	REAL250004789425	0	36	-1.0	-64.61	310.38	1.34	-63.27
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)S1	REAL250004789426	0	34	-1.0	-51.45	313.57	4.32	-47.13
CCCS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004789427	0	37	-1.0	-47.22	292.74	1.11	-46.11
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCC)C=N1	REAL250004789428	0	31	-1.0	-51.08	286.19	1.36	-49.72
CCCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)OC2	REAL250004789429	0	38	-1.0	-48.97	304.51	1.54	-47.43
CCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004789430	0	39	-1.0	-50.23	306.19	3.30	-46.93
CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=NS1	REAL250004789431	0	31	-1.0	-42.97	287.86	0.63	-42.34
CCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)COC1	REAL250004789432	0	37	-1.0	-49.97	298.37	0.95	-49.02
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=NN2C)NC1=O	REAL250004789433	0	33	-1.0	-56.79	300.14	-0.73	-57.52
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004789434	0	37	-1.0	-54.35	313.93	4.72	-49.63
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC(F)=CC(F)=C1	REAL250004789435	0	33	-1.0	-45.64	299.59	3.49	-42.15
CCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004789436	0	32	-1.0	-46.29	288.17	1.80	-44.49
CCCS(=O)(=O)[N-]C(=O)C1=NOC=C1C1=CC=CC=C1	REAL250004789437	0	33	-1.0	-56.97	302.25	3.10	-53.87
CCCS(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004789438	0	39	-1.0	-49.96	312.76	3.47	-46.49
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004789439	0	40	-1.0	-49.28	322.79	4.00	-45.28
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004789440	0	42	-1.0	-50.17	326.82	3.86	-46.31
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1OC	REAL250004789441	0	34	-1.0	-53.31	304.59	-1.17	-54.48
CCCS(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004789442	0	41	-1.0	-48.52	318.43	4.03	-44.49
CCCS(=O)(=O)[N-]C(=O)C1C2CCC(C2)C1(C)C	REAL250004789443	0	40	-1.0	-51.11	304.24	3.52	-47.59
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004789444	0	34	-1.0	-57.07	304.39	-0.40	-57.47
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(NC(=O)CC)=C1	REAL250004789445	0	36	-1.0	-62.80	318.95	0.17	-62.63
CCCS(=O)(=O)[N-]C(=O)CC(C(F)F)N1C=CC=N1	REAL250004789446	0	33	-1.0	-42.77	295.92	1.37	-41.40
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCC)CCC1	REAL250004789447	0	34	-1.0	-46.12	287.97	2.81	-43.31
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004789448	0	28	-1.0	-50.16	272.80	2.70	-47.46
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004789449	0	30	-1.0	-55.27	279.57	-2.69	-57.96
CCCS(=O)(=O)[N-]C(=O)CC(C(F)F)N1C=CN=C1	REAL250004789450	0	33	-1.0	-40.67	296.64	2.73	-37.94
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004789451	0	30	-1.0	-64.38	278.22	-2.87	-67.25
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=CN=C12	REAL250004789452	0	32	-1.0	-58.23	292.15	3.10	-55.13
CCCS(=O)(=O)[N-]C(=O)C1=NN(CC(F)(F)F)C=C1	REAL250004789453	0	30	-1.0	-60.73	290.60	1.26	-59.47
CCCS(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004789454	0	37	-1.0	-52.14	303.44	2.52	-49.62
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004789455	0	32	-1.0	-58.79	289.53	2.62	-56.17
CCCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004789456	0	33	-1.0	-46.23	292.77	2.86	-43.37
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004789457	0	29	-1.0	-52.89	270.08	0.93	-51.96
CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004789458	0	30	-1.0	-49.37	282.68	0.12	-49.25
CCCS(=O)(=O)[N-]C(=O)CC1COCC(C)(C)O1	REAL250004789459	0	38	-1.0	-52.78	312.26	1.05	-51.73
CCCS(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004789460	0	37	-1.0	-49.41	297.79	1.13	-48.28
CCCS(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004789461	0	32	-1.0	-45.95	292.46	2.56	-43.39
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004789462	0	31	-1.0	-49.96	282.08	0.47	-49.49
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL250004789463	0	38	-1.0	-56.31	322.56	2.94	-53.37
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=NC=N2)=N1	REAL250004789464	0	32	-1.0	-50.64	298.80	3.99	-46.65
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)(C)C	REAL250004789465	0	36	-1.0	-47.53	295.92	3.18	-44.35
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004789466	0	37	-1.0	-51.12	301.22	3.71	-47.41
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004789467	0	33	-1.0	-54.31	291.39	1.78	-52.53
CCCCC1=NC=C(C(=O)[N-]S(=O)(=O)CCC)S1	REAL250004789468	0	35	-1.0	-49.23	320.00	2.36	-46.87
CCCS(=O)(=O)[N-]C(=O)C1=CSC(CC)=N1	REAL250004789469	0	29	-1.0	-54.70	276.60	0.54	-54.16
CCCS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004789470	0	37	-1.0	-48.96	295.41	3.64	-45.32
CCCS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004789471	0	37	-1.0	-47.62	295.79	3.49	-44.13
CCCS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004789472	0	37	-1.0	-52.18	299.11	3.40	-48.78
CCCS(=O)(=O)[N-]C(=O)C1(COC)CCCCO1	REAL250004789473	0	38	-1.0	-51.72	310.24	0.30	-51.42
CCCS(=O)(=O)[N-]C(=O)[C@]12CCO[C@@H]1CCCCC2	REAL250004789474	0	41	-1.0	-48.56	295.87	2.22	-46.34
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1Cl	REAL250004789475	0	30	-1.0	-47.84	287.23	-0.64	-48.48
CCCS(=O)(=O)[N-]C(=O)C1=C2N=C(CC)N=C2NC=C1	REAL250004789476	0	35	-1.0	-73.85	310.28	1.98	-71.87
CCCS(=O)(=O)[N-]C(=O)C1=C2N=C(CC)NC2=NC=C1	REAL250004789476	1	35	-1.0	-62.85	311.24	1.75	-61.10
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC2=C1CCCC2	REAL250004789477	0	39	-1.0	-50.59	321.47	3.46	-47.13
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CS(=O)(=O)CC(=O)N1	REAL250004789478	0	31	-1.0	-49.41	288.42	-5.18	-54.59
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004789479	0	30	-1.0	-50.76	274.65	1.58	-49.18
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1SC	REAL250004789480	0	34	-1.0	-52.45	307.31	3.74	-48.71
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004789481	0	31	-1.0	-53.10	283.29	2.57	-50.53
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1C	REAL250004789482	0	37	-1.0	-49.57	316.11	2.62	-46.95
CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004789483	0	30	-1.0	-55.99	280.51	0.56	-55.43
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C(F)F)=C1	REAL250004789484	0	30	-1.0	-49.90	286.62	3.20	-46.70
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC(C)C)S1	REAL250004789485	0	35	-1.0	-49.71	315.25	2.05	-47.66
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC(=O)C2=C1	REAL250004789486	0	35	-1.0	-56.58	307.69	2.02	-54.56
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004789487	0	29	-1.0	-52.65	274.28	1.36	-51.29
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C(F)=C1	REAL250004789488	0	30	-1.0	-52.97	286.83	3.21	-49.76
CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004789489	0	35	-1.0	-52.47	285.23	3.47	-49.00
CCCS(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004789490	0	37	-1.0	-50.17	297.84	3.46	-46.71
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC	REAL250004789491	0	36	-1.0	-51.57	303.22	4.33	-47.24
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=CC=C1C	REAL250004789492	0	36	-1.0	-52.94	318.23	3.52	-49.42
CCCS(=O)(=O)[N-]C(=O)C12CCC(OC)(CC1)CC2	REAL250004789493	0	41	-1.0	-48.56	318.09	1.91	-46.65
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1C(C)=O	REAL250004789494	0	32	-1.0	-59.56	287.00	1.16	-58.40
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004789495	0	30	-1.0	-69.09	272.32	1.75	-67.34
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=NC2=C1	REAL250004789496	0	29	-1.0	-54.33	278.48	1.63	-52.70
CCCS(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004789497	0	33	-1.0	-55.53	297.64	2.61	-52.92
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004789498	0	31	-1.0	-51.40	279.77	3.34	-48.06
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1Cl	REAL250004789499	0	31	-1.0	-53.06	294.02	3.77	-49.29
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004789500	0	31	-1.0	-49.93	286.18	3.41	-46.52
CCCS(=O)(=O)[N-]C(=O)CN1C(C)=NC=C1[N+](=O)[O-]	REAL250004789501	0	32	-1.0	-50.40	297.31	3.13	-47.27
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1OC	REAL250004789502	0	32	-1.0	-51.74	295.56	3.04	-48.70
CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCCC(=O)C2=C1	REAL250004789503	0	36	-1.0	-59.33	314.21	1.35	-57.98
CCCS(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004789504	0	40	-1.0	-50.74	318.51	3.18	-47.56
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCCC2	REAL250004789505	0	40	-1.0	-55.39	318.75	4.94	-50.45
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004789506	0	37	-1.0	-49.51	290.38	3.39	-46.12
CCCS(=O)(=O)[N-]C(=O)C1(OC)CCCCCC1	REAL250004789507	0	40	-1.0	-49.20	306.63	2.06	-47.14
CCCS(=O)(=O)[N-]C(=O)C(C)(NC(C)=O)C(C)C	REAL250004789508	0	39	-1.0	-46.47	312.28	0.47	-46.00
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004789509	0	37	-1.0	-54.52	308.45	4.68	-49.84
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N1C=CC=C1	REAL250004789510	0	35	-1.0	-54.96	307.04	5.29	-49.67
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004789511	0	37	-1.0	-52.20	313.91	4.73	-47.47
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)C)S1	REAL250004789512	0	36	-1.0	-51.73	320.14	4.02	-47.71
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004789513	0	35	-1.0	-51.15	307.92	3.22	-47.93
CCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004789514	0	30	-1.0	-48.19	274.22	0.42	-47.77
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC(=O)C2)C=C1	REAL250004789515	0	36	-1.0	-54.51	315.92	3.93	-50.58
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1OC	REAL250004789516	0	31	-1.0	-52.68	292.67	3.22	-49.46
CCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=C2CCCCN12	REAL250004789517	0	36	-1.0	-50.79	314.96	4.04	-46.75
CCCS(=O)(=O)[N-]C(=O)CC1=C(Cl)C=NN1C	REAL250004789518	0	30	-1.0	-47.71	286.61	0.84	-46.87
CCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004789519	0	33	-1.0	-57.19	289.37	1.01	-56.18
CCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)C1CC1	REAL250004789520	0	40	-1.0	-48.83	331.18	6.08	-42.75
CCCS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004789521	0	37	-1.0	-48.77	297.42	3.68	-45.09
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](N2C=CC=C2)CC1	REAL250004789522	0	41	-1.0	-53.85	326.07	4.60	-49.25
CCCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC(C)=CN=C21	REAL250004789523	0	35	-1.0	-59.99	314.85	2.27	-57.72
CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004789524	0	30	-1.0	-66.66	273.99	3.36	-63.30
CCCS(=O)(=O)[N-]C(=O)C1=NN2C=CC=C(C)C2=C1	REAL250004789525	0	33	-1.0	-61.16	298.01	2.43	-58.73
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC(=O)C2=C1	REAL250004789526	0	35	-1.0	-65.24	307.04	0.71	-64.53
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004789527	0	32	-1.0	-47.70	291.61	0.29	-47.41
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC2=CC=NC=C21	REAL250004789528	0	35	-1.0	-56.56	305.27	3.30	-53.26
CCCS(=O)(=O)[N-]C(=O)CCOCCOC(C)(C)C	REAL250004789529	0	43	-1.0	-48.05	355.14	1.26	-46.79
CCCS(=O)(=O)[N-]C(=O)CCOCCOCC	REAL250004789530	0	37	-1.0	-47.89	320.84	0.11	-47.78
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC(=O)NC2=C1	REAL250004789531	0	35	-1.0	-55.58	307.29	1.42	-54.16
CCCS(=O)(=O)[N-]C(=O)CC1=CN=C2C(C)=CC=CN12	REAL250004789532	0	36	-1.0	-55.30	317.80	3.81	-51.49
CCCS(=O)(=O)[N-]C(=O)COC1(C)CCOCC1	REAL250004789533	0	38	-1.0	-51.81	309.60	0.74	-51.07
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004789534	0	35	-1.0	-53.82	298.40	1.60	-52.22
CCCS(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004789535	0	34	-1.0	-53.91	285.37	-1.29	-55.20
CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004789536	0	30	-1.0	-48.15	281.71	2.61	-45.54
CCCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)(C)C	REAL250004789537	0	39	-1.0	-45.57	314.16	0.86	-44.71
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OC(=O)NC2=C1	REAL250004789538	0	33	-1.0	-46.99	301.63	0.33	-46.66
C=CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC)C=C1	REAL250004789539	0	40	-1.0	-52.93	346.16	5.81	-47.12
CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)CC1	REAL250004789540	0	37	-1.0	-46.67	315.37	3.85	-42.82
CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004789541	0	31	-1.0	-44.41	282.10	2.67	-41.74
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004789542	0	34	-1.0	-53.63	291.25	4.25	-49.38
CCCS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCCO1	REAL250004789543	0	39	-1.0	-49.70	318.84	0.80	-48.90
CCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004789544	0	27	-1.0	-49.70	267.40	0.70	-49.00
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1F	REAL250004789545	0	31	-1.0	-50.19	291.68	3.45	-46.74
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(C)=C1	REAL250004789546	0	34	-1.0	-52.48	296.92	2.30	-50.18
CCCS(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004789547	0	28	-1.0	-58.29	268.53	1.48	-56.81
CCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004789548	0	31	-1.0	-48.33	278.57	2.69	-45.64
CCCS(=O)(=O)[N-]C(=O)CC1(COC)CCCC1	REAL250004789549	0	40	-1.0	-48.92	319.35	2.06	-46.86
C#CCC1(C(=O)[N-]S(=O)(=O)CCC)CCCCO1	REAL250004789550	0	36	-1.0	-50.19	302.19	2.10	-48.09
CCCS(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004789551	0	30	-1.0	-63.87	281.65	-1.21	-65.08
CCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004789552	0	33	-1.0	-48.95	287.86	0.13	-48.82
CCCS(=O)(=O)[N-]C(=O)C1CCC(NC(C)=O)CC1	REAL250004789553	0	40	-1.0	-55.42	331.63	0.73	-54.69
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)N(C)C)N=C1	REAL250004789554	0	36	-1.0	-47.57	316.53	1.33	-46.24
CCCS(=O)(=O)[N-]C(=O)[C@H](C)CC1CCCCC1	REAL250004789555	0	42	-1.0	-48.76	328.87	4.32	-44.44
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2C(=C1)C=NN2C	REAL250004789556	0	36	-1.0	-50.70	319.20	2.81	-47.89
CCCS(=O)(=O)[N-]C(=O)COCC1=NOC(C)=C1	REAL250004789557	0	33	-1.0	-50.92	300.51	1.28	-49.64
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2N=C1	REAL250004789558	0	35	-1.0	-51.48	308.86	3.46	-48.02
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCC)C(C)=N1	REAL250004789559	0	36	-1.0	-52.30	313.02	2.14	-50.16
CCCN1N=CC(C(=O)[N-]S(=O)(=O)CCC)=C1C	REAL250004789560	0	36	-1.0	-51.19	311.55	2.05	-49.14
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(OC)C=C1C	REAL250004789561	0	38	-1.0	-51.55	326.70	3.18	-48.37
CCCS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004789562	0	27	-1.0	-50.49	263.98	0.52	-49.97
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)C=C1C	REAL250004789563	0	36	-1.0	-48.12	318.20	3.53	-44.59
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004789564	0	37	-1.0	-46.33	298.13	1.25	-45.08
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](NC(C)=O)CC1	REAL250004789565	0	40	-1.0	-49.23	327.21	1.14	-48.09
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004789566	0	41	-1.0	-49.13	334.28	4.84	-44.29
CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=C1	REAL250004789567	0	29	-1.0	-51.45	277.23	1.71	-49.74
CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004789568	0	29	-1.0	-52.30	266.29	-0.40	-52.70
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC	REAL250004789569	0	34	-1.0	-52.16	295.17	4.14	-48.02
CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004789570	0	40	-1.0	-51.47	305.50	3.37	-48.10
CCCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CCOCC1	REAL250004789571	0	37	-1.0	-44.90	298.95	1.62	-43.28
CCCS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004789572	0	38	-1.0	-54.04	306.23	2.95	-51.09
CCCS(=O)(=O)[N-]C(=O)[C@]12CC(=O)N[C@H]1CCCC2	REAL250004789573	0	38	-1.0	-51.92	309.34	-0.20	-52.12
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004789574	0	36	-1.0	-49.34	308.27	2.99	-46.35
CCCS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004789575	0	28	-1.0	-50.36	271.31	0.72	-49.64
CCCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)N=C2S1	REAL250004789576	0	30	-1.0	-46.41	288.30	2.62	-43.79
CCCS(=O)(=O)[N-]C(=O)C1CC2=CC(C)=CC=C2S1	REAL250004789577	0	35	-1.0	-50.48	314.92	4.34	-46.14
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C2CCC2)C=C1	REAL250004789578	0	40	-1.0	-48.78	335.60	5.42	-43.36
CCCS(=O)(=O)[N-]C(=O)C=C1C2CC3CC(C2)CC1C3	REAL250004789579	0	42	-1.0	-52.97	321.66	4.64	-48.33
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)C=C1C	REAL250004789580	0	36	-1.0	-48.98	308.43	3.14	-45.84
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)NC2=C1	REAL250004789581	0	34	-1.0	-55.81	301.77	-0.68	-56.49
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004789582	0	33	-1.0	-49.74	292.80	2.44	-47.30
CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(C)C=C1	REAL250004789583	0	39	-1.0	-47.62	326.10	4.72	-42.90
CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)(F)F)=C1	REAL250004789584	0	30	-1.0	-50.84	287.06	0.67	-50.17
CCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC(C)=C1	REAL250004789585	0	33	-1.0	-52.35	291.60	2.51	-49.84
CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2(F)F)N=C1	REAL250004789586	0	31	-1.0	-52.78	291.88	1.55	-51.23
CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(CC)=C1	REAL250004789587	0	33	-1.0	-51.51	291.60	2.52	-48.99
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)(F)CC	REAL250004789588	0	35	-1.0	-55.49	293.20	2.36	-53.13
CCCS(=O)(=O)[N-]C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004789589	0	32	-1.0	-48.41	285.34	0.32	-48.09
CCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004789590	0	31	-1.0	-44.90	270.72	-0.08	-44.98
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004789591	0	34	-1.0	-58.10	302.62	1.96	-56.14
CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)NCC2	REAL250004789592	0	32	-1.0	-71.86	286.76	0.03	-71.83
CCCS(=O)(=O)[N-]C(=O)COCCC1=CC=CS1	REAL250004789593	0	34	-1.0	-50.03	316.04	2.99	-47.04
CCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCOC1	REAL250004789594	0	38	-1.0	-50.80	311.78	1.30	-49.50
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004789595	0	34	-1.0	-58.58	301.10	4.01	-54.57
CCCS(=O)(=O)[N-]C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004789596	0	30	-1.0	-55.67	279.33	2.64	-53.03
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](NC(C)=O)CC1	REAL250004789597	0	40	-1.0	-55.45	331.94	0.72	-54.73
CCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)CC	REAL250004789598	0	41	-1.0	-47.77	322.28	3.58	-44.19
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C)C=C1	REAL250004789599	0	37	-1.0	-50.92	319.17	4.87	-46.05
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)C(C)C2=C1	REAL250004789600	0	38	-1.0	-51.91	320.87	3.35	-48.56
CCCC1=CC(C(=O)[N-]S(=O)(=O)CCC)=C(C)O1	REAL250004789601	0	36	-1.0	-51.07	313.10	3.30	-47.77
CCCS(=O)(=O)[N-]C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004789602	0	33	-1.0	-58.33	293.81	1.71	-56.62
CCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004789603	0	33	-1.0	-54.87	290.42	-0.45	-55.32
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(F)F)O1	REAL250004789604	0	31	-1.0	-48.55	297.46	2.63	-45.92
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)N=C1	REAL250004789605	0	32	-1.0	-45.61	302.95	2.28	-43.33
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004789606	0	38	-1.0	-50.09	318.94	2.75	-47.34
CCCS(=O)(=O)[N-]C(=O)C1CCCC12CCOCC2	REAL250004789607	0	41	-1.0	-51.96	316.03	1.98	-49.98
CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004789608	0	31	-1.0	-53.62	283.79	0.74	-52.88
CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=NN1C	REAL250004789609	0	36	-1.0	-49.19	305.77	2.39	-46.80
CCCS(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004789610	0	27	-1.0	-46.20	262.80	2.02	-44.18
CCCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CN=C2C=C1	REAL250004789611	0	35	-1.0	-51.39	310.97	3.19	-48.20
CCCS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004789612	0	33	-1.0	-46.83	288.90	2.23	-44.60
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004789613	0	29	-1.0	-46.64	275.12	-4.67	-51.31
CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CCC2)=NN1C	REAL250004789614	0	37	-1.0	-48.92	313.75	2.93	-45.99
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004789615	0	32	-1.0	-49.92	285.84	1.69	-48.23
CCCS(=O)(=O)[N-]C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004789616	0	34	-1.0	-49.28	303.12	4.20	-45.08
CCCS(=O)(=O)[N-]C(=O)CC1=CN=C2C(C)CCCN12	REAL250004789617	0	40	-1.0	-54.21	333.72	3.38	-50.83
CCCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)C=C(C)N2C=C1	REAL250004789618	0	36	-1.0	-72.42	318.15	4.07	-68.35
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1	REAL250004789619	0	33	-1.0	-46.65	293.17	3.41	-43.24
CCCS(=O)(=O)[N-]C(=O)CSCCC(F)(F)F	REAL250004789620	0	30	-1.0	-46.51	293.99	2.36	-44.15
CCCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004789621	0	33	-1.0	-52.85	284.99	2.42	-50.43
CCCS(=O)(=O)[N-]C(=O)C(C)(C)OCC(F)(F)F	REAL250004789622	0	33	-1.0	-52.64	297.70	1.66	-50.98
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(F)(F)F	REAL250004789623	0	33	-1.0	-47.76	290.57	2.64	-45.12
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OCC)C=N1	REAL250004789624	0	36	-1.0	-53.88	314.72	1.41	-52.47
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=NC2=CC=CC=C21	REAL250004789625	0	35	-1.0	-55.06	308.40	2.84	-52.22
CCCS(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004789626	0	35	-1.0	-53.25	298.03	-0.64	-53.89
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CC2=CC=CN=C21	REAL250004789627	0	35	-1.0	-67.61	309.30	3.03	-64.58
CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004789628	0	40	-1.0	-51.47	305.50	3.37	-48.10
CCCS(=O)(=O)[N-]C(=O)C1CCCC1S(C)(=O)=O	REAL250004789629	0	36	-1.0	-66.74	303.59	0.53	-66.21
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=NN(C)C=C1	REAL250004789630	0	36	-1.0	-53.35	309.50	1.64	-51.71
CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)N=C1CC	REAL250004789631	0	39	-1.0	-55.44	336.49	2.38	-53.06
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004789632	0	30	-1.0	-48.40	281.07	1.52	-46.88
CCCS(=O)(=O)[N-]C(=O)C1=CC(NC(C)=O)=CN=C1C	REAL250004789633	0	36	-1.0	-58.98	314.70	-0.05	-59.03
CCCS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004789634	0	30	-1.0	-43.63	270.15	0.63	-43.00
CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004789635	0	37	-1.0	-51.63	292.44	3.18	-48.45
CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004789636	0	29	-1.0	-48.67	269.50	2.65	-46.02
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004789637	0	35	-1.0	-49.38	279.80	0.81	-48.57
CCCS(=O)(=O)[N-]C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004789638	0	31	-1.0	-47.95	285.22	0.97	-46.98
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(SC=C2)S1	REAL250004789639	0	27	-1.0	-50.44	276.05	2.65	-47.79
CCCS(=O)(=O)[N-]C(=O)COCC1=CC=C(C#N)C=C1	REAL250004789640	0	35	-1.0	-51.31	325.18	3.51	-47.80
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1Cl	REAL250004789641	0	30	-1.0	-52.72	281.40	3.39	-49.33
CCCS(=O)(=O)[N-]C(=O)C(CC)CCOC	REAL250004789642	0	36	-1.0	-48.76	299.60	0.89	-47.87
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C2=CC=CC=C21	REAL250004789643	0	37	-1.0	-62.27	321.85	4.24	-58.03
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004789644	0	30	-1.0	-45.47	274.80	1.38	-44.09
CCCS(=O)(=O)[N-]C(=O)CC(CC)CC1=CC=CC=C1	REAL250004789645	0	42	-1.0	-49.35	344.08	5.42	-43.93
CCCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=N1	REAL250004789646	0	29	-1.0	-54.37	271.69	0.58	-53.79
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004789647	0	27	-1.0	-53.29	264.02	1.88	-51.41
CCCS(=O)(=O)[N-]C(=O)CCC1=CN=C(C)S1	REAL250004789648	0	32	-1.0	-47.22	297.94	1.58	-45.64
CCCS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2C1	REAL250004789649	0	37	-1.0	-50.05	312.03	4.39	-45.66
CCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=C(C)C=CC=C21	REAL250004789650	0	35	-1.0	-57.72	302.10	3.07	-54.65
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CCC)=N1	REAL250004789651	0	33	-1.0	-58.82	294.12	1.52	-57.30
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)CC	REAL250004789652	0	36	-1.0	-49.08	306.34	2.68	-46.40
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=C(F)C=C21	REAL250004789653	0	32	-1.0	-58.42	290.54	2.76	-55.66
CCCS(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004789654	0	29	-1.0	-42.63	264.48	1.50	-41.13
CCCS(=O)(=O)[N-]C(=O)C1=C2NC=C(C#N)C2=CC=C1	REAL250004789655	0	32	-1.0	-47.76	297.74	2.90	-44.86
CCCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004789656	0	33	-1.0	-52.41	284.02	2.36	-50.05
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004789657	0	31	-1.0	-43.61	274.86	2.57	-41.04
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004789658	0	34	-1.0	-54.00	293.41	2.83	-51.17
CCCS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004789659	0	33	-1.0	-47.89	277.06	-4.23	-52.12
CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(CC)C1	REAL250004789660	0	38	-1.0	-47.66	311.51	2.88	-44.78
CCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=C1F	REAL250004789661	0	30	-1.0	-60.48	282.87	2.43	-58.05
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CC(=O)NC2=C1	REAL250004789662	0	32	-1.0	-48.56	293.99	-0.56	-49.12
CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCOCC2	REAL250004789663	0	36	-1.0	-45.80	308.34	1.44	-44.36
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CC=CN=C1	REAL250004789664	0	37	-1.0	-48.75	318.10	1.22	-47.53
CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004789665	0	32	-1.0	-46.18	287.46	2.80	-43.38
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004789666	0	35	-1.0	-49.18	291.78	0.96	-48.22
CCCS(=O)(=O)[N-]C(=O)CC1(COC)CCOCC1	REAL250004789667	0	41	-1.0	-46.26	321.16	0.07	-46.19
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004789668	0	33	-1.0	-57.20	288.83	2.21	-54.99
CCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1(C)C	REAL250004789669	0	37	-1.0	-45.02	298.89	-0.68	-45.70
CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004789670	0	34	-1.0	-55.30	291.94	2.82	-52.48
CCCS(=O)(=O)[N-]C(=O)C1CC(CC)(CC)C1	REAL250004789671	0	39	-1.0	-49.80	310.05	3.38	-46.42
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004789672	0	37	-1.0	-50.46	298.04	3.42	-47.04
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004789673	0	33	-1.0	-56.55	293.10	2.37	-54.18
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCC2)C=C1C	REAL250004789674	0	39	-1.0	-48.79	324.53	3.62	-45.17
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004789675	0	30	-1.0	-55.37	270.10	0.85	-54.52
CCCS(=O)(=O)[N-]C(=O)C1=NN2CCNC(=O)C2=C1	REAL250004789676	0	32	-1.0	-62.18	290.47	-2.50	-64.68
CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1C	REAL250004789677	0	34	-1.0	-52.58	299.34	1.32	-51.26
CCCS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004789678	0	32	-1.0	-49.59	288.36	1.60	-47.99
CCCS(=O)(=O)[N-]C(=O)C(CC(C)C)NC(C)=O	REAL250004789679	0	39	-1.0	-58.99	321.28	1.51	-57.48
CCCS(=O)(=O)[N-]C(=O)C1CCC2C(CC1)C2(F)F	REAL250004789680	0	37	-1.0	-51.99	300.05	3.60	-48.39
CCCS(=O)(=O)[N-]C(=O)C1(C(=O)OCC)CC=CC1	REAL250004789681	0	37	-1.0	-49.23	319.14	3.21	-46.02
CCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=C(C)O1	REAL250004789682	0	35	-1.0	-49.77	309.81	-0.23	-50.00
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004789683	0	32	-1.0	-47.43	288.16	-0.35	-47.78
CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H](C2CC2)O1	REAL250004789684	0	41	-1.0	-54.03	334.60	4.16	-49.87
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CCC2)C=C1	REAL250004789685	0	40	-1.0	-52.60	338.58	5.77	-46.83
CCCS(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004789686	0	31	-1.0	-54.44	283.45	-2.41	-56.85
CCCS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004789687	0	30	-1.0	-56.60	279.21	0.90	-55.70
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004789688	0	32	-1.0	-46.04	292.50	1.79	-44.25
CCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)OC(C)(C)C1	REAL250004789689	0	43	-1.0	-48.58	337.92	2.64	-45.94
CCCS(=O)(=O)[N-]C(=O)C12OC3C4COCC3C1C42	REAL250004789690	0	35	-1.0	-55.77	293.47	-0.13	-55.90
CCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)S1	REAL250004789691	0	29	-1.0	-48.41	276.55	0.80	-47.61
CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004789692	0	29	-1.0	-51.40	276.49	1.77	-49.63
CCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(C)C=C12	REAL250004789693	0	33	-1.0	-56.94	296.98	3.15	-53.79
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2SCCCC2=C1	REAL250004789694	0	35	-1.0	-51.95	310.05	4.43	-47.52
CCCS(=O)(=O)[N-]C(=O)C1=COC2=CC(C)=CC=C12	REAL250004789695	0	33	-1.0	-55.50	296.95	3.15	-52.35
CCCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2N=C1	REAL250004789696	0	35	-1.0	-51.50	311.02	3.18	-48.32
CCCS(=O)(=O)[N-]C(=O)CN1N=NC(C(C)(C)C)=N1	REAL250004789697	0	37	-1.0	-51.39	323.89	0.47	-50.92
CCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004789698	0	28	-1.0	-48.61	265.81	2.25	-46.36
CCCS(=O)(=O)[N-]C(=O)C1=NN(C2CC2(F)F)C=C1	REAL250004789699	0	31	-1.0	-62.13	294.16	1.63	-60.50
CCCS(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004789700	0	30	-1.0	-46.84	280.17	2.92	-43.92
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CCC	REAL250004789701	0	32	-1.0	-43.79	294.09	-1.56	-45.35
CCCS(=O)(=O)[N-]C(=O)C1=C(COC)C=CO1	REAL250004789702	0	31	-1.0	-50.96	282.13	-0.04	-51.00
CCCS(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004789703	0	32	-1.0	-54.35	296.48	0.21	-54.14
CCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC(C#N)=C2N=C1	REAL250004789704	0	30	-1.0	-43.17	291.06	1.62	-41.55
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(S1)N(C)N=C2	REAL250004789705	0	30	-1.0	-50.81	288.25	1.28	-49.53
CCCS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004789706	0	38	-1.0	-46.79	277.61	4.50	-42.29
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004789707	0	30	-1.0	-50.33	272.00	-0.28	-50.61
CCCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004789708	0	29	-1.0	-48.26	261.53	-2.82	-51.08
CCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004789709	0	33	-1.0	-50.32	292.55	0.91	-49.41
CCCS(=O)(=O)[N-]C(=O)C(OC)C1CC(F)(F)C1	REAL250004789710	0	34	-1.0	-48.13	303.87	2.17	-45.96
CCCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004789711	0	35	-1.0	-50.10	297.37	0.35	-49.75
CCCS(=O)(=O)[N-]C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004789712	0	42	-1.0	-50.10	323.50	3.61	-46.49
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2C(=C1)CCN2C	REAL250004789713	0	39	-1.0	-49.78	330.61	2.67	-47.11
CCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C(C)=C1	REAL250004789714	0	36	-1.0	-53.21	314.40	1.83	-51.38
CCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004789715	0	30	-1.0	-46.82	266.89	1.87	-44.95
CCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004789716	0	36	-1.0	-55.46	296.18	2.40	-53.06
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004789717	0	32	-1.0	-50.74	289.71	-0.27	-51.01
CCCS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004789718	0	25	-1.0	-51.78	255.73	0.03	-51.75
CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(CC)N=C1	REAL250004789719	0	36	-1.0	-52.52	311.53	1.99	-50.53
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1F	REAL250004789720	0	31	-1.0	-47.52	296.13	3.25	-44.27
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004789721	0	35	-1.0	-53.38	301.18	2.32	-51.06
CCCS(=O)(=O)[N-]C(=O)C1=CSC(COCC)=N1	REAL250004789722	0	33	-1.0	-55.70	310.63	-0.21	-55.91
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C(F)=C1	REAL250004789723	0	32	-1.0	-54.93	293.24	2.74	-52.19
CCCS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004789724	0	32	-1.0	-49.99	282.59	-1.81	-51.80
CCCS(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004789725	0	32	-1.0	-42.83	279.90	-0.13	-42.96
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004789726	0	31	-1.0	-50.53	280.27	-1.01	-51.54
CCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004789727	0	32	-1.0	-50.63	291.61	0.73	-49.90
CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1Cl	REAL250004789728	0	30	-1.0	-57.69	287.76	1.26	-56.43
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004789729	0	29	-1.0	-49.92	272.13	1.65	-48.27
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC(OC)=NS1	REAL250004789730	0	31	-1.0	-45.97	299.64	-0.62	-46.59
CCCS(=O)(=O)[N-]C(=O)C(CC)C1CCOCC1	REAL250004789731	0	40	-1.0	-49.73	310.79	1.70	-48.03
CCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004789732	0	37	-1.0	-48.90	309.30	-0.18	-49.08
CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004789733	0	33	-1.0	-48.34	291.51	2.22	-46.12
CCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004789734	0	36	-1.0	-47.39	299.78	3.20	-44.19
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004789735	0	35	-1.0	-52.73	292.47	1.17	-51.56
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCCC2=C1	REAL250004789736	0	35	-1.0	-52.66	307.02	0.71	-51.95
CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C(C)C)C1	REAL250004789737	0	40	-1.0	-44.59	323.32	1.92	-42.67
CCCS(=O)(=O)[N-]C(=O)CC1CCCC2(CCC2)O1	REAL250004789738	0	41	-1.0	-54.77	329.74	3.59	-51.18
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004789739	0	32	-1.0	-63.53	289.67	-0.27	-63.80
CCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC12CCC2	REAL250004789740	0	38	-1.0	-51.40	308.67	0.04	-51.36
CCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(OC)[C@H]2C1	REAL250004789741	0	38	-1.0	-48.79	310.42	1.80	-46.99
CCCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)OC2=CC=C1	REAL250004789742	0	33	-1.0	-57.65	294.49	3.37	-54.28
CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004789743	0	34	-1.0	-51.07	289.66	4.11	-46.96
CCCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2(C)C	REAL250004789744	0	43	-1.0	-49.58	322.45	4.03	-45.55
CCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004789745	0	40	-1.0	-49.43	315.85	4.03	-45.40
CCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=CC2=C1OCC2	REAL250004789746	0	38	-1.0	-61.47	325.29	4.37	-57.10
CCCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004789747	0	30	-1.0	-53.97	280.10	3.53	-50.44
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC2CC2)=C1	REAL250004789748	0	38	-1.0	-55.37	330.47	4.05	-51.32
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(F)F)=C1	REAL250004789749	0	33	-1.0	-52.95	300.65	3.77	-49.18
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004789750	0	30	-1.0	-53.65	284.36	3.62	-50.03
CCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1C	REAL250004789751	0	33	-1.0	-54.54	295.23	2.36	-52.18
CCCS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004789752	0	37	-1.0	-52.65	293.39	3.31	-49.34
CCCS(=O)(=O)[N-]C(=O)C1CCC2=NC(C)=NC=C2C1	REAL250004789753	0	38	-1.0	-46.74	321.63	2.45	-44.29
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(OC)=C1	REAL250004789754	0	33	-1.0	-48.96	296.43	-0.43	-49.39
CCCS(=O)(=O)[N-]C(=O)CC(C)(C)CCOC	REAL250004789755	0	39	-1.0	-45.50	310.92	1.20	-44.30
CCCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004789756	0	32	-1.0	-51.95	274.83	-0.26	-52.21
CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004789757	0	35	-1.0	-44.92	286.77	2.20	-42.72
CCCS(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004789758	0	27	-1.0	-44.62	265.62	1.89	-42.73
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004789759	0	32	-1.0	-48.29	280.44	1.69	-46.60
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC(C)=CC(F)=C1	REAL250004789760	0	36	-1.0	-50.69	314.59	4.08	-46.61
CCCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004789761	0	34	-1.0	-54.18	290.18	1.72	-52.46
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004789762	0	33	-1.0	-51.77	287.99	2.33	-49.44
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1C	REAL250004789763	0	35	-1.0	-45.48	306.19	2.49	-42.99
CCCS(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004789764	0	37	-1.0	-53.29	301.50	1.75	-51.54
CCCS(=O)(=O)[N-]C(=O)CCC1=NN=C(C)N1C	REAL250004789765	0	35	-1.0	-52.54	306.64	2.47	-50.07
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)N=C1C	REAL250004789766	0	34	-1.0	-44.90	297.16	1.41	-43.49
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004789767	0	38	-1.0	-51.11	300.66	1.46	-49.65
CCCS(=O)(=O)[N-]C(=O)C1CC2CC1C1C2C1(F)F	REAL250004789768	0	35	-1.0	-49.66	292.93	3.40	-46.26
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004789769	0	34	-1.0	-50.58	288.54	3.12	-47.46
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004789770	0	31	-1.0	-50.92	281.82	0.70	-50.22
CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(CC)=NN1C	REAL250004789771	0	33	-1.0	-47.50	304.72	2.22	-45.28
CCCS(=O)(=O)[N-]C(=O)C1CC(=O)NC2=NC=CC=C21	REAL250004789772	0	34	-1.0	-53.88	301.37	0.22	-53.66
CCCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004789773	0	38	-1.0	-49.19	311.03	2.51	-46.68
CCCS(=O)(=O)[N-]C(=O)C1=C2COC(C)(C)C2=NN1	REAL250004789774	0	35	-1.0	-46.67	306.04	-0.85	-47.52
CCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004789775	0	29	-1.0	-51.33	272.00	-0.01	-51.34
CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCCC2)N=C1	REAL250004789776	0	37	-1.0	-51.26	314.68	2.59	-48.67
CCCS(=O)(=O)[N-]C(=O)CCN1C=CC2=CC=CN=C21	REAL250004789777	0	36	-1.0	-52.10	318.97	4.00	-48.10
CCCC1=NC(C(=O)[N-]S(=O)(=O)CCC)=CS1	REAL250004789778	0	32	-1.0	-54.53	298.10	1.32	-53.21
CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1C	REAL250004789779	0	30	-1.0	-47.45	283.24	1.49	-45.96
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004789780	0	26	-1.0	-40.54	255.15	0.45	-40.09
CCCS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004789781	0	30	-1.0	-50.52	277.28	0.39	-50.13
CCCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@H]1C(=O)OC	REAL250004789782	0	33	-1.0	-58.97	295.88	1.78	-57.19
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004789783	0	34	-1.0	-51.02	289.58	4.14	-46.88
CCCS(=O)(=O)[N-]C(=O)C1=NC=CC(OC)=C1F	REAL250004789784	0	30	-1.0	-60.83	277.47	-0.26	-61.09
CCCS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004789785	0	28	-1.0	-65.77	272.08	0.49	-65.28
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004789786	0	32	-1.0	-55.98	283.30	2.10	-53.88
CCCS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004789787	0	35	-1.0	-47.56	286.84	1.04	-46.52
CCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=C(OC)C=C1	REAL250004789788	0	38	-1.0	-49.32	329.22	3.41	-45.91
CCCS(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004789789	0	32	-1.0	-51.51	293.60	0.39	-51.12
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)(C)OC2=C1	REAL250004789790	0	36	-1.0	-51.64	315.60	2.54	-49.10
CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC2=C1OCC2	REAL250004789791	0	36	-1.0	-59.44	311.89	2.22	-57.22
CCCS(=O)(=O)[N-]C(=O)CCN1C=NC(C)=CC1=O	REAL250004789792	0	35	-1.0	-52.42	311.69	2.23	-50.19
CCCS(=O)(=O)[N-]C(=O)C1=C2SC=C(C)C2=NC=N1	REAL250004789793	0	31	-1.0	-51.47	294.65	2.05	-49.42
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004789794	0	28	-1.0	-48.48	267.56	1.00	-47.48
CCCS(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004789795	0	33	-1.0	-44.26	288.54	2.91	-41.35
CCCS(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004789796	0	35	-1.0	-51.65	312.98	3.05	-48.60
CCCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=C2OCOC2=C1	REAL250004789797	0	36	-1.0	-48.58	312.81	2.00	-46.58
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(F)=CC=C21	REAL250004789798	0	33	-1.0	-52.34	295.31	4.54	-47.80
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004789799	0	29	-1.0	-50.60	269.78	-0.48	-51.08
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1(F)F	REAL250004789800	0	31	-1.0	-47.58	289.24	2.34	-45.24
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004789801	0	40	-1.0	-51.89	327.21	2.24	-49.65
CCCS(=O)(=O)[N-]C(=O)CC(CC)C1CCC1	REAL250004789802	0	39	-1.0	-48.39	309.66	3.68	-44.71
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004789803	0	33	-1.0	-50.58	292.49	2.08	-48.50
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004789804	0	33	-1.0	-49.33	292.63	2.13	-47.20
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC(Cl)=C1	REAL250004789805	0	30	-1.0	-47.69	291.69	2.04	-45.65
CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CS1	REAL250004789806	0	31	-1.0	-50.87	283.98	3.14	-47.73
CCCS(=O)(=O)[N-]C(=O)C1=C(OC)C(OC)=CS1	REAL250004789807	0	32	-1.0	-54.79	299.39	1.04	-53.75
CCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004789808	0	37	-1.0	-50.26	289.53	3.18	-47.08
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(C)C=C2N=C1	REAL250004789809	0	35	-1.0	-51.00	310.12	3.28	-47.72
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(OC)=C1F	REAL250004789810	0	31	-1.0	-52.33	291.46	1.79	-50.54
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C2=COC=C2)=C1	REAL250004789811	0	33	-1.0	-50.50	301.63	2.04	-48.46
CCCS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)C1(C)C	REAL250004789812	0	36	-1.0	-50.87	304.55	-1.00	-51.87
CCCC1=C(C(=O)[N-]S(=O)(=O)CCC)OC=N1	REAL250004789813	0	32	-1.0	-50.00	285.55	-1.06	-51.06
CCCS(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004789814	0	32	-1.0	-55.43	280.95	1.57	-53.86
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004789815	0	33	-1.0	-47.83	287.29	0.46	-47.37
CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC)C=C1	REAL250004789816	0	39	-1.0	-48.53	334.23	5.05	-43.48
CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C(C)C)C=C1	REAL250004789817	0	36	-1.0	-58.29	310.84	2.37	-55.92
C=CC1(CC(=O)[N-]S(=O)(=O)CCC)CCOCC1	REAL250004789818	0	38	-1.0	-45.40	297.94	1.17	-44.23
CCCS(=O)(=O)[N-]C(=O)C1=CN(C2=NN(C)C=C2)C=N1	REAL250004789819	0	34	-1.0	-65.25	312.81	3.32	-61.93
CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=C(F)C=C1	REAL250004789820	0	34	-1.0	-48.69	301.15	4.09	-44.60
CCCCC1=NC(C(=O)[N-]S(=O)(=O)CCC)=CS1	REAL250004789821	0	35	-1.0	-54.48	319.60	2.10	-52.38
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CF)C=C1	REAL250004789822	0	32	-1.0	-55.27	296.26	2.89	-52.38
CCCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004789823	0	30	-1.0	-59.26	271.24	0.44	-58.82
CCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)(C)CC1	REAL250004789824	0	42	-1.0	-50.74	319.33	3.61	-47.13
CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1C(F)(F)F	REAL250004789825	0	28	-1.0	-42.09	276.05	1.71	-40.38
CCCS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004789826	0	35	-1.0	-52.88	282.04	0.97	-51.91
CCCS(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004789827	0	36	-1.0	-54.20	291.09	0.34	-53.86
CCCS(=O)(=O)[N-]C(=O)C1(CC(C)=O)CCCC1	REAL250004789828	0	38	-1.0	-61.46	311.30	3.16	-58.30
CCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004789829	0	38	-1.0	-46.36	312.14	2.58	-43.78
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC(CC)=CN21	REAL250004789830	0	36	-1.0	-50.58	313.44	4.36	-46.22
CCCS(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004789831	0	37	-1.0	-58.76	306.11	3.08	-55.68
CCCS(=O)(=O)[N-]C(=O)CC1CCN2C=NC=C2C1	REAL250004789832	0	37	-1.0	-53.02	308.45	3.72	-49.30
CCCS(=O)(=O)[N-]C(=O)CCCCCN1C=NN=N1	REAL250004789833	0	37	-1.0	-58.70	325.26	2.36	-56.34
CCCS(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004789834	0	31	-1.0	-48.05	287.65	0.90	-47.15
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)NCC2=C1	REAL250004789835	0	34	-1.0	-50.80	301.74	-0.66	-51.46
CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=C(F)C=C21	REAL250004789836	0	33	-1.0	-61.39	303.67	2.15	-59.24
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCOC2)C=C1	REAL250004789837	0	38	-1.0	-51.87	321.64	2.88	-48.99
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004789838	0	36	-1.0	-51.42	299.58	2.88	-48.54
CCCS(=O)(=O)[N-]C(=O)C1=C2C(C)=CC=CN2N=C1	REAL250004789839	0	33	-1.0	-56.98	287.52	2.49	-54.49
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004789840	0	29	-1.0	-58.52	267.54	0.90	-57.62
CCCS(=O)(=O)[N-]C(=O)C1=NC2=C(C)C=NN2C=C1	REAL250004789841	0	32	-1.0	-51.21	292.58	1.71	-49.50
CCCS(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004789842	0	29	-1.0	-59.48	277.44	2.40	-57.08
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004789843	0	29	-1.0	-52.83	277.53	1.26	-51.57
C#CCC1(C(=O)[N-]S(=O)(=O)CCC)CCCC1	REAL250004789844	0	35	-1.0	-51.58	295.26	3.87	-47.71
CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004789845	0	31	-1.0	-46.13	276.57	0.20	-45.93
CCCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CS2	REAL250004789846	0	33	-1.0	-54.57	293.83	2.00	-52.57
CCCS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004789847	0	30	-1.0	-45.41	273.52	2.92	-42.49
CCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCC1(C)C	REAL250004789848	0	39	-1.0	-45.19	307.78	3.23	-41.96
CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1C#N	REAL250004789849	0	31	-1.0	-58.66	301.16	2.81	-55.85
CCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004789850	0	33	-1.0	-54.02	294.79	2.37	-51.65
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1[N+](=O)[O-]	REAL250004789851	0	32	-1.0	-63.41	293.34	3.98	-59.43
CCCS(=O)(=O)[N-]C(=O)C1=CSC=C1CC	REAL250004789852	0	30	-1.0	-51.20	275.98	2.48	-48.72
CCCS(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004789853	0	29	-1.0	-44.30	267.97	-1.71	-46.01
CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004789854	0	29	-1.0	-61.55	269.41	0.46	-61.09
CCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C(C)C1	REAL250004789855	0	42	-1.0	-48.51	317.28	3.82	-44.69
CCCS(=O)(=O)[N-]C(=O)C12CC3CC(C1)C(=O)C(C3)C2	REAL250004789856	0	40	-1.0	-48.75	314.38	3.13	-45.62
CCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004789857	0	31	-1.0	-52.53	279.21	0.63	-51.90
CCCS(=O)(=O)[N-]C(=O)C1CCCN1C1=CN=CC=N1	REAL250004789858	0	37	-1.0	-49.13	309.95	-0.49	-49.62
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004789859	0	31	-1.0	-51.40	279.77	3.34	-48.06
CCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004789860	0	33	-1.0	-48.25	288.84	2.13	-46.12
CCCS(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004789861	0	27	-1.0	-45.02	262.73	2.55	-42.47
CCCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N(C)N=N2	REAL250004789862	0	36	-1.0	-47.61	303.06	0.55	-47.06
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1F	REAL250004789863	0	36	-1.0	-58.69	310.82	4.17	-54.52
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=CC=C1F	REAL250004789864	0	36	-1.0	-56.62	312.18	4.21	-52.41
CCCS(=O)(=O)[N-]C(=O)C1=C(F)C2=CC=CC=C2C=C1	REAL250004789865	0	33	-1.0	-59.34	297.21	4.55	-54.79
CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1=CC=CC=C1	REAL250004789866	0	33	-1.0	-50.34	298.84	3.07	-47.27
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004789867	0	30	-1.0	-43.44	279.65	1.36	-42.08
CCCS(=O)(=O)[N-]C(=O)CN1N=C(C)N(CC)C1=O	REAL250004789868	0	36	-1.0	-63.49	320.61	2.06	-61.43
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004789869	0	35	-1.0	-51.85	308.32	-0.09	-51.94
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004789870	0	32	-1.0	-52.38	286.74	3.91	-48.47
CCCS(=O)(=O)[N-]C(=O)C1(COC)CC=CCC1	REAL250004789871	0	38	-1.0	-52.55	312.88	1.75	-50.80
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCOC1	REAL250004789872	0	38	-1.0	-49.69	315.73	2.69	-47.00
CCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004789873	0	35	-1.0	-50.64	292.71	1.90	-48.74
CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(C)C=C1C	REAL250004789874	0	40	-1.0	-52.61	337.87	4.60	-48.01
CCCS(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004789875	0	29	-1.0	-64.12	265.62	1.08	-63.04
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)OC)=C1C	REAL250004789876	0	36	-1.0	-53.97	312.35	3.39	-50.58
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC	REAL250004789877	0	42	-1.0	-48.99	335.10	4.25	-44.74
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC	REAL250004789878	0	39	-1.0	-48.31	318.09	4.05	-44.26
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC(=O)C2=C1	REAL250004789879	0	34	-1.0	-62.30	303.21	3.19	-59.11
CCCS(=O)(=O)[N-]C(=O)C(OCC(C)C)C(C)C	REAL250004789880	0	42	-1.0	-51.19	339.89	4.05	-47.14
CCCS(=O)(=O)[N-]C(=O)C1CCN(C(=O)NC)CC1	REAL250004789881	0	39	-1.0	-53.24	321.43	0.10	-53.14
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC2=CC=CN=C21	REAL250004789882	0	35	-1.0	-65.78	307.89	3.69	-62.09
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004789883	0	29	-1.0	-55.95	267.57	3.41	-52.54
CCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004789884	0	35	-1.0	-47.32	291.79	1.31	-46.01
CCCS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004789885	0	33	-1.0	-48.18	276.89	0.71	-47.47
CCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004789886	0	33	-1.0	-46.65	290.94	2.50	-44.15
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CC2=NC=CC=C21	REAL250004789887	0	35	-1.0	-55.01	308.05	2.80	-52.21
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC)=C1	REAL250004789888	0	29	-1.0	-54.36	274.72	3.44	-50.92
CCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL250004789889	0	33	-1.0	-46.64	293.17	3.41	-43.23
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004789890	0	37	-1.0	-51.75	313.47	4.63	-47.12
CCCS(=O)(=O)[N-]C(=O)CC(CC)CC(F)(F)F	REAL250004789891	0	35	-1.0	-47.63	295.11	2.64	-44.99
CCCS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004789892	0	35	-1.0	-48.77	281.13	0.78	-47.99
CCCS(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004789893	0	35	-1.0	-48.68	291.52	0.88	-47.80
CCCS(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004789894	0	31	-1.0	-62.89	281.63	0.83	-62.06
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC=C2C=C1	REAL250004789896	0	36	-1.0	-53.15	305.59	5.03	-48.12
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(OC)=N1	REAL250004789897	0	36	-1.0	-49.98	317.64	0.38	-49.60
CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1COCC2	REAL250004789898	0	35	-1.0	-60.39	302.88	-0.15	-60.54
CCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004789899	0	36	-1.0	-50.04	308.18	4.02	-46.02
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)C=C1C	REAL250004789900	0	33	-1.0	-46.61	290.81	-0.39	-47.00
CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004789901	0	33	-1.0	-46.38	286.13	2.56	-43.82
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)N1C	REAL250004789902	0	31	-1.0	-52.54	288.29	3.30	-49.24
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC(F)F)N=C1	REAL250004789903	0	33	-1.0	-50.92	302.36	1.52	-49.40
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2CCC2)N=C1	REAL250004789904	0	37	-1.0	-52.04	315.46	2.61	-49.43
CCCS(=O)(=O)[N-]C(=O)C=CCOCCOC	REAL250004789905	0	35	-1.0	-53.88	312.25	-0.27	-54.15
CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004789906	0	30	-1.0	-48.47	279.23	2.52	-45.95
CCCS(=O)(=O)[N-]C(=O)C(CC)N1C=NC=N1	REAL250004789907	0	32	-1.0	-43.56	281.75	2.63	-40.93
CCCS(=O)(=O)[N-]C(=O)CN1N=C(C)C(C)=C1C	REAL250004789908	0	36	-1.0	-54.14	311.44	1.88	-52.26
C#CCC1(C(=O)[N-]S(=O)(=O)CCC)CCOC1	REAL250004789909	0	33	-1.0	-47.71	284.85	1.23	-46.48
CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=N1	REAL250004789910	0	28	-1.0	-59.88	279.01	-0.31	-60.19
CCCS(=O)(=O)[N-]C(=O)CC1=CC(C(F)(F)F)=CO1	REAL250004789911	0	30	-1.0	-47.45	291.47	2.04	-45.41
CCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004789912	0	30	-1.0	-51.14	274.61	2.02	-49.12
CCCS(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004789913	0	33	-1.0	-47.76	281.79	3.11	-44.65
CCCS(=O)(=O)[N-]C(=O)CC1CCCC(C)(C)O1	REAL250004789914	0	40	-1.0	-52.91	318.69	2.85	-50.06
CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1CC	REAL250004789915	0	34	-1.0	-49.21	292.18	0.78	-48.43
CCCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC(F)=CC=C21	REAL250004789916	0	34	-1.0	-48.08	309.51	4.38	-43.70
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004789917	0	33	-1.0	-50.91	285.30	2.29	-48.62
CCCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CN=C1	REAL250004789918	0	33	-1.0	-53.58	296.84	1.09	-52.49
CCCS(=O)(=O)[N-]C(=O)C1CCC(SCC)CC1	REAL250004789919	0	40	-1.0	-47.18	334.97	4.32	-42.86
CCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NC(C)=C1	REAL250004789920	0	38	-1.0	-47.38	329.35	3.09	-44.29
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(C)C=C2C=C1	REAL250004789921	0	36	-1.0	-54.12	314.90	5.17	-48.95
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004789922	0	33	-1.0	-48.95	295.88	0.42	-48.53
CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1C	REAL250004789923	0	37	-1.0	-53.06	313.17	2.38	-50.68
CCCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1CC	REAL250004789924	0	33	-1.0	-52.14	295.66	3.20	-48.94
CCCS(=O)(=O)[N-]C(=O)C1CC(OC(F)(F)F)C1	REAL250004789925	0	31	-1.0	-44.63	288.73	0.69	-43.94
CCCS(=O)(=O)[N-]C(=O)C1=CC(S(C)(=O)=O)=CO1	REAL250004789926	0	30	-1.0	-58.67	292.93	-2.39	-61.06
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2COCCC2=C1	REAL250004789927	0	38	-1.0	-49.75	323.49	2.92	-46.83
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCOCC2=C1	REAL250004789928	0	38	-1.0	-50.74	323.55	2.92	-47.82
CCCS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004789929	0	33	-1.0	-50.55	279.98	1.60	-48.95
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=N1	REAL250004789930	0	32	-1.0	-53.56	285.23	-0.20	-53.76
CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C(C)=C1	REAL250004789931	0	33	-1.0	-46.99	293.27	1.69	-45.30
CCCS(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004789932	0	36	-1.0	-52.29	300.80	3.20	-49.09
CCCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004789933	0	33	-1.0	-47.90	291.57	2.80	-45.10
CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=C(C)S1	REAL250004789934	0	27	-1.0	-51.11	274.19	2.45	-48.66
CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C2CC2)C1	REAL250004789935	0	38	-1.0	-45.60	316.45	1.84	-43.76
CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC=C1C#N	REAL250004789936	0	27	-1.0	-47.45	277.05	1.11	-46.34
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004789937	0	32	-1.0	-72.83	284.04	1.03	-71.80
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C(Cl)=C1	REAL250004789938	0	33	-1.0	-49.32	304.04	4.08	-45.24
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004789939	0	37	-1.0	-52.43	321.95	5.25	-47.18
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1F	REAL250004789940	0	34	-1.0	-48.42	317.53	4.04	-44.38
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004789941	0	36	-1.0	-50.86	305.43	2.92	-47.94
CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004789942	0	34	-1.0	-48.27	291.67	3.00	-45.27
CCCS(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004789943	0	37	-1.0	-46.86	290.66	0.91	-45.95
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004789944	0	29	-1.0	-48.08	264.82	3.54	-44.54
C=CCOCC(C(=O)[N-]S(=O)(=O)CCC)C(C)(C)C	REAL250004789945	0	43	-1.0	-45.84	343.41	3.65	-42.19
CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=NN1C	REAL250004789946	0	30	-1.0	-53.53	276.68	1.31	-52.22
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C1CCC1	REAL250004789947	0	37	-1.0	-50.37	315.82	3.21	-47.16
CCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004789948	0	31	-1.0	-51.10	276.20	1.29	-49.81
CCCS(=O)(=O)[N-]C(=O)CC1OCCCC1(C)C	REAL250004789949	0	40	-1.0	-52.19	313.54	2.51	-49.68
CCCS(=O)(=O)[N-]C(=O)C(COC(C)C)NC(C)=O	REAL250004789950	0	40	-1.0	-56.55	337.67	-0.01	-56.56
CCCS(=O)(=O)[N-]C(=O)CCC1COC(C)(C)O1	REAL250004789951	0	38	-1.0	-47.92	321.63	1.00	-46.92
CCCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)CO2	REAL250004789952	0	38	-1.0	-52.67	304.63	1.60	-51.07
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004789953	0	30	-1.0	-54.73	274.65	2.59	-52.14
CCCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C2=CC=CC=C21	REAL250004789954	0	32	-1.0	-50.56	289.92	2.59	-47.97
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)NC1=O	REAL250004789955	0	33	-1.0	-66.08	289.54	0.64	-65.44
CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C(C)=C1	REAL250004789956	0	33	-1.0	-59.92	292.46	1.26	-58.66
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCC	REAL250004789957	0	34	-1.0	-54.12	293.97	3.82	-50.30
CCCS(=O)(=O)[N-]C(=O)CC1=CN(C(C)(C)C)N=C1	REAL250004789958	0	39	-1.0	-51.68	332.63	2.64	-49.04
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(C)C=C2F)CC1	REAL250004789959	0	37	-1.0	-56.73	325.32	4.80	-51.93
CCCC1=C(C(=O)[N-]S(=O)(=O)CCC)N=NN1CC	REAL250004789960	0	38	-1.0	-54.70	328.17	1.29	-53.41
CCCS(=O)(=O)[N-]C(=O)C1=C2C=C(C#N)C=CN2N=C1	REAL250004789961	0	31	-1.0	-55.46	295.32	2.31	-53.15
CCCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004789962	0	29	-1.0	-49.38	269.30	0.74	-48.64
CCCS(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004789963	0	33	-1.0	-46.76	294.75	-0.18	-46.94
CCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004789964	0	37	-1.0	-49.04	306.51	3.76	-45.28
CCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004789965	0	36	-1.0	-46.80	295.51	3.03	-43.77
CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004789966	0	34	-1.0	-47.60	291.31	1.39	-46.21
CCCS(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004789967	0	29	-1.0	-50.76	275.10	2.27	-48.49
CCCS(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004789968	0	31	-1.0	-52.35	283.56	0.40	-51.95
C#CC1=CC=C(C2CC2C(=O)[N-]S(=O)(=O)CCC)C=C1	REAL250004789969	0	36	-1.0	-50.93	325.00	5.39	-45.54
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CC2=CC=CC=C21	REAL250004789970	0	35	-1.0	-59.24	309.05	2.97	-56.27
CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1(F)F	REAL250004789971	0	34	-1.0	-49.19	292.29	3.40	-45.79
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004789972	0	39	-1.0	-50.35	308.94	3.41	-46.94
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004789973	0	30	-1.0	-49.16	274.81	1.61	-47.55
CCCS(=O)(=O)[N-]C(=O)C1=C2C(=O)NCCN2N=C1	REAL250004789974	0	32	-1.0	-65.58	285.84	-1.25	-66.83
CCCS(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004789975	0	36	-1.0	-46.26	297.51	2.47	-43.79
CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004789976	0	33	-1.0	-52.15	286.81	2.13	-50.02
CCCS(=O)(=O)[N-]C(=O)C1=COC(C2=CN(C)N=C2)=N1	REAL250004789977	0	33	-1.0	-56.05	309.58	-1.78	-57.83
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2SC(C)=CN12	REAL250004789978	0	30	-1.0	-53.41	285.96	2.69	-50.72
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL250004789979	0	38	-1.0	-55.96	320.11	2.69	-53.27
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2N=C1	REAL250004789980	0	35	-1.0	-51.00	310.14	3.28	-47.72
CCCS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004789981	0	33	-1.0	-44.65	277.23	-1.52	-46.17
CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC(=O)C2)CC1	REAL250004789982	0	39	-1.0	-51.44	319.35	3.15	-48.29
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004789983	0	34	-1.0	-58.83	303.40	2.00	-56.83
CCCS(=O)(=O)[N-]C(=O)C(CC)CCC1=CC=CC=C1	REAL250004789984	0	42	-1.0	-49.15	345.76	6.20	-42.95
CCCS(=O)(=O)[N-]C(=O)C1CC12CCC(F)(F)CC2	REAL250004789985	0	37	-1.0	-48.43	311.55	3.76	-44.67
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=CS1	REAL250004789986	0	30	-1.0	-54.46	294.59	1.83	-52.63
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004789987	0	38	-1.0	-50.09	318.94	2.75	-47.34
CCCS(=O)(=O)[N-]C(=O)CC1CC(OC)C1(C)C	REAL250004789988	0	40	-1.0	-48.08	327.03	1.98	-46.10
CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004789989	0	34	-1.0	-50.83	298.53	3.22	-47.61
CCCS(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004789990	0	34	-1.0	-54.06	288.45	3.03	-51.03
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CCC)C2	REAL250004789991	0	35	-1.0	-48.79	298.98	3.52	-45.27
CCCS(=O)(=O)[N-]C(=O)C[C@@H]1OC2=CC=CC=C2[C@@H]1C	REAL250004789992	0	38	-1.0	-55.25	320.52	3.54	-51.71
CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C(C)(C)C	REAL250004789993	0	45	-1.0	-44.97	322.90	4.05	-40.92
CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CCCC2)=NN1	REAL250004789994	0	37	-1.0	-47.04	313.15	1.63	-45.41
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC(=O)N2	REAL250004789995	0	35	-1.0	-50.13	301.48	1.35	-48.78
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCNC2=O	REAL250004789996	0	34	-1.0	-44.47	296.69	-1.16	-45.63
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C(F)F)C=N1	REAL250004789997	0	32	-1.0	-53.35	293.30	1.76	-51.59
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(=O)N(C)C)=C1	REAL250004789998	0	36	-1.0	-46.30	314.24	0.31	-45.99
CCCS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004789999	0	31	-1.0	-52.87	268.67	2.32	-50.55
CCCS(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004790000	0	32	-1.0	-55.21	293.17	0.93	-54.28
CCCS(=O)(=O)[N-]C(=O)CN1N=CC(Cl)=C1C	REAL250004790001	0	30	-1.0	-49.10	288.16	1.23	-47.87
CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CCCO2)O1	REAL250004790002	0	39	-1.0	-51.71	323.82	1.36	-50.35
CCCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004790003	0	32	-1.0	-69.68	290.24	0.88	-68.80
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004790004	0	34	-1.0	-51.11	296.20	-0.23	-51.34
CCCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004790005	0	37	-1.0	-49.42	293.39	3.35	-46.07
CCCS(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004790006	0	35	-1.0	-50.34	301.82	4.37	-45.97
CCCOCCCC(=O)[N-]S(=O)(=O)CCC	REAL250004790007	0	36	-1.0	-49.16	308.35	1.45	-47.71
CCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004790008	0	28	-1.0	-47.40	264.23	1.62	-45.78
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004790009	0	32	-1.0	-52.28	283.22	2.55	-49.73
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC2=C1OCC2	REAL250004790010	0	35	-1.0	-61.71	303.81	3.61	-58.10
CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004790011	0	29	-1.0	-53.26	277.15	1.82	-51.44
CCCS(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004790012	0	41	-1.0	-47.98	314.99	3.30	-44.68
CCCS(=O)(=O)[N-]C(=O)C1CC2(CC(OC)C2)C1	REAL250004790013	0	38	-1.0	-48.71	318.87	1.96	-46.75
CCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004790014	0	37	-1.0	-47.50	297.76	1.16	-46.34
CCCS(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004790015	0	37	-1.0	-62.41	302.09	-0.34	-62.75
CCCS(=O)(=O)[N-]C(=O)C1(C)CC1C(F)(F)F	REAL250004790016	0	30	-1.0	-45.06	272.61	2.17	-42.89
CCCS(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004790017	0	40	-1.0	-48.93	303.84	3.90	-45.03
CCCS(=O)(=O)[N-]C(=O)C12COC(C)(C1)CCC2	REAL250004790018	0	38	-1.0	-49.04	302.53	1.43	-47.61
CCCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004790019	0	31	-1.0	-49.99	276.60	2.54	-47.45
CCCS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004790020	0	33	-1.0	-69.16	295.34	3.72	-65.44
CCCS(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004790021	0	34	-1.0	-49.70	287.79	2.98	-46.72
CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004790022	0	31	-1.0	-54.85	277.56	2.26	-52.59
CCCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=N2)=NN1	REAL250004790023	0	33	-1.0	-51.63	304.92	0.41	-51.22
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC[NH+](C)C)=C1	REAL250004790024	0	42	0.0	-71.44	348.31	4.98	-66.46
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CS(=O)(=O)C2	REAL250004790025	0	34	-1.0	-54.51	304.68	-1.15	-55.66
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=N1	REAL250004790026	0	33	-1.0	-54.86	295.48	-0.19	-55.05
CCCS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004790027	0	31	-1.0	-58.39	271.39	1.93	-56.46
CCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004790028	0	29	-1.0	-50.71	267.43	0.97	-49.74
CCCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CN2C	REAL250004790029	0	37	-1.0	-61.46	310.48	3.79	-57.67
CCCS(=O)(=O)[N-]C(=O)C1=NC(OC)=CC=C1Cl	REAL250004790030	0	30	-1.0	-51.53	288.02	-0.66	-52.19
CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004790031	0	33	-1.0	-50.10	292.77	0.94	-49.16
CCCS(=O)(=O)[N-]C(=O)C1CCC2=NC=NC(C)=C2C1	REAL250004790032	0	38	-1.0	-46.28	317.76	3.05	-43.23
CCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C(C)C	REAL250004790033	0	39	-1.0	-48.78	325.21	1.63	-47.15
CCCS(=O)(=O)[N-]C(=O)CN1C(=O)C(C)C(C)C1=O	REAL250004790034	0	36	-1.0	-57.98	316.84	1.05	-56.93
CCCS(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004790035	0	27	-1.0	-45.14	276.87	2.39	-42.75
CCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004790036	0	34	-1.0	-48.82	285.03	2.69	-46.13
CCCS(=O)(=O)[N-]C(=O)CC(C)CC(F)(F)F	REAL250004790037	0	32	-1.0	-47.40	282.51	2.17	-45.23
CCCS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004790038	0	37	-1.0	-50.88	308.25	3.66	-47.22
CCCS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004790039	0	37	-1.0	-51.40	297.46	3.35	-48.05
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2C	REAL250004790040	0	35	-1.0	-61.53	303.21	3.58	-57.95
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004790041	0	34	-1.0	-49.63	296.39	0.50	-49.13
CCCS(=O)(=O)[N-]C(=O)CC1COCC2=CC=CC=C21	REAL250004790042	0	38	-1.0	-49.63	315.17	2.66	-46.97
CCCS(=O)(=O)[N-]C(=O)C1CC2=NN=C(C)N2C1	REAL250004790043	0	33	-1.0	-45.70	288.67	2.25	-43.45
CCCS(=O)(=O)[N-]C(=O)CC1CCCCCC1(F)F	REAL250004790044	0	39	-1.0	-46.37	307.74	3.49	-42.88
CCCS(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004790045	0	35	-1.0	-50.07	292.52	1.00	-49.07
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004790046	0	30	-1.0	-56.67	271.85	2.83	-53.84
CCCS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)C(C)C1	REAL250004790047	0	36	-1.0	-51.44	310.95	-0.85	-52.29
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004790048	0	40	-1.0	-51.16	306.37	3.79	-47.37
CCCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004790049	0	29	-1.0	-56.02	280.25	1.74	-54.28
CCCS(=O)(=O)[N-]C(=O)C1CCC2=NC(CC)=CN2C1	REAL250004790050	0	40	-1.0	-45.42	333.92	3.59	-41.83
CCCS(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004790051	0	40	-1.0	-47.98	315.52	4.05	-43.93
CCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004790052	0	35	-1.0	-48.03	293.14	-0.70	-48.73
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CN=C2)=N1	REAL250004790053	0	32	-1.0	-49.97	296.30	1.93	-48.04
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004790054	0	30	-1.0	-44.97	282.64	1.32	-43.65
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C#N)C=C1	REAL250004790055	0	34	-1.0	-46.24	307.56	3.73	-42.51
CCCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004790056	0	31	-1.0	-44.95	266.78	-0.11	-45.06
CCCS(=O)(=O)[N-]C(=O)C1CCC(C)(CC)O1	REAL250004790057	0	37	-1.0	-53.86	304.44	2.41	-51.45
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004790058	0	29	-1.0	-46.76	279.07	2.44	-44.32
CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004790059	0	35	-1.0	-53.44	292.60	2.08	-51.36
CCCS(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004790060	0	36	-1.0	-46.50	299.21	3.14	-43.36
CCCS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004790061	0	34	-1.0	-50.91	292.04	3.08	-47.83
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004790062	0	29	-1.0	-46.33	268.88	0.82	-45.51
CCCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004790063	0	36	-1.0	-48.81	298.97	3.25	-45.56
CCCS(=O)(=O)[N-]C(=O)CSC1=CN(C)N=C1	REAL250004790064	0	31	-1.0	-49.92	293.55	1.13	-48.79
CCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004790065	0	38	-1.0	-52.76	313.27	2.49	-50.27
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004790066	0	33	-1.0	-51.89	296.94	3.83	-48.06
CCCS(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004790067	0	31	-1.0	-47.60	282.27	2.84	-44.76
CCCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)N=C2C=C1	REAL250004790068	0	33	-1.0	-47.43	295.73	3.40	-44.03
CCCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=NC(C)=N1	REAL250004790069	0	32	-1.0	-57.40	289.45	1.15	-56.25
CCCS(=O)(=O)[N-]C(=O)CC1=C(CC)C=CC=C1CC	REAL250004790070	0	42	-1.0	-49.22	338.19	5.08	-44.14
CCCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)CC1	REAL250004790071	0	42	-1.0	-48.97	312.57	3.67	-45.30
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(C)C)CC1	REAL250004790072	0	42	-1.0	-50.13	321.37	3.92	-46.21
CCCS(=O)(=O)[N-]C(=O)C1CC1C1=CN(C(C)C)N=C1	REAL250004790073	0	40	-1.0	-55.52	334.74	3.13	-52.39
CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004790074	0	29	-1.0	-52.12	268.11	-1.47	-53.59
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004790075	0	30	-1.0	-47.99	273.83	2.18	-45.81
CCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004790076	0	34	-1.0	-45.44	287.19	-1.12	-46.56
CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(C(N)=O)=C1	REAL250004790077	0	31	-1.0	-56.13	288.37	-0.90	-57.03
CCCS(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004790078	0	36	-1.0	-49.64	296.09	2.90	-46.74
CCCS(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004790079	0	37	-1.0	-48.58	305.60	1.38	-47.20
CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=C(F)C(OC)=C1	REAL250004790080	0	31	-1.0	-43.47	289.43	1.69	-41.78
CCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004790081	0	33	-1.0	-58.21	286.54	-0.39	-58.60
CCCS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004790082	0	35	-1.0	-47.95	286.29	1.95	-46.00
CCCS(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004790083	0	32	-1.0	-44.98	287.67	0.17	-44.81
CCCS(=O)(=O)[N-]C(=O)C1CCC2(CCOCC2)O1	REAL250004790084	0	39	-1.0	-53.43	318.33	1.22	-52.21
CCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004790085	0	35	-1.0	-54.46	294.06	2.28	-52.18
CCCS(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004790086	0	39	-1.0	-48.78	303.02	3.46	-45.32
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004790087	0	31	-1.0	-55.37	274.99	3.60	-51.77
CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1Cl	REAL250004790088	0	33	-1.0	-48.72	300.44	3.77	-44.95
CCCS(=O)(=O)[N-]C(=O)C(C)N1C=CC(C2CC2)=N1	REAL250004790089	0	37	-1.0	-46.75	319.20	2.65	-44.10
CCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004790090	0	29	-1.0	-58.07	269.86	3.25	-54.82
CCCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CCC)=N1	REAL250004790091	0	33	-1.0	-57.19	309.24	2.01	-55.18
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)N=C1Cl	REAL250004790092	0	32	-1.0	-52.51	293.74	2.01	-50.50
CCCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)OC)C1	REAL250004790093	0	36	-1.0	-50.25	306.65	2.32	-47.93
CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004790094	0	27	-1.0	-45.37	265.43	-0.37	-45.74
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=C1F	REAL250004790095	0	31	-1.0	-62.35	286.48	-0.90	-63.25
CCCS(=O)(=O)[N-]C(=O)C1(C2=NC=CC=C2F)CC1	REAL250004790096	0	33	-1.0	-56.53	302.67	2.32	-54.21
CCCS(=O)(=O)[N-]C(=O)C(C1=CC=C(F)C=C1)C1CC1	REAL250004790097	0	37	-1.0	-46.69	321.17	5.33	-41.36
CCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004790098	0	35	-1.0	-48.95	288.36	0.97	-47.98
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004790099	0	30	-1.0	-50.50	286.37	1.08	-49.42
CCCS(=O)(=O)[N-]C(=O)C1(C)CCCCNC1=O	REAL250004790100	0	37	-1.0	-42.51	290.35	-0.32	-42.83
CCCS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004790101	0	37	-1.0	-50.72	304.84	3.79	-46.93
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CCC)=C1	REAL250004790102	0	33	-1.0	-53.48	306.02	3.82	-49.66
CCCS(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004790103	0	40	-1.0	-50.30	315.85	4.04	-46.26
CCCS(=O)(=O)[N-]C(=O)C1CC2CCCCCCC21	REAL250004790104	0	43	-1.0	-52.55	321.97	4.36	-48.19
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004790105	0	32	-1.0	-53.49	280.94	1.51	-51.98
CCCS(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004790106	0	34	-1.0	-46.50	292.30	2.82	-43.68
CCCS(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004790107	0	35	-1.0	-59.51	307.06	2.07	-57.44
CCCS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)CC1	REAL250004790108	0	36	-1.0	-51.39	308.34	-0.91	-52.30
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004790109	0	33	-1.0	-49.31	286.17	2.88	-46.43
CCCS(=O)(=O)[N-]C(=O)C12CCC(OC)(CC1)C2	REAL250004790110	0	38	-1.0	-51.12	309.64	1.45	-49.67
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004790111	0	32	-1.0	-53.09	291.57	-0.27	-53.36
CCCS(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004790112	0	37	-1.0	-49.84	313.03	1.65	-48.19
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C2C=CC=CN21	REAL250004790113	0	33	-1.0	-56.64	289.76	3.42	-53.22
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(CC(C)C)=N1	REAL250004790114	0	37	-1.0	-50.44	320.88	2.09	-48.35
CCCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)O1)C2	REAL250004790115	0	39	-1.0	-55.17	304.44	2.05	-53.12
CCCS(=O)(=O)[N-]C(=O)C(C1=CC=C(C)C=C1)C1CC1	REAL250004790116	0	40	-1.0	-50.30	336.18	5.92	-44.38
CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N=C2C=CC=CN21	REAL250004790117	0	36	-1.0	-56.85	311.24	4.15	-52.70
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(F)C=C2C)CC1	REAL250004790118	0	37	-1.0	-48.17	323.07	4.58	-43.59
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC(F)=CC=C2C)CC1	REAL250004790119	0	37	-1.0	-48.88	323.63	4.56	-44.32
CCCS(=O)(=O)[N-]C(=O)C1=NOC(CC)=C1C	REAL250004790120	0	32	-1.0	-53.38	284.96	1.61	-51.77
CCCS(=O)(=O)[N-]C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)OC	REAL250004790121	0	39	-1.0	-60.02	332.49	3.17	-56.85
CCCS(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004790122	0	34	-1.0	-47.87	291.78	3.03	-44.84
CCCS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004790123	0	34	-1.0	-48.59	293.21	1.18	-47.41
CCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004790123	1	34	-1.0	-48.59	293.21	1.18	-47.41
CCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)OC(C)C1	REAL250004790124	0	40	-1.0	-49.69	319.24	1.87	-47.82
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1NC(=O)CC2	REAL250004790125	0	35	-1.0	-59.79	302.29	1.80	-57.99
CCCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004790126	0	29	-1.0	-48.05	267.59	-0.04	-48.09
CCCS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CCC2)C1=O	REAL250004790127	0	37	-1.0	-67.82	314.23	3.26	-64.56
CCCS(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004790128	0	33	-1.0	-65.36	296.21	1.01	-64.35
CCCS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004790129	0	34	-1.0	-44.81	286.95	-1.41	-46.22
CCCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=C1	REAL250004790130	0	30	-1.0	-50.93	277.04	2.60	-48.33
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CCC)N=N1	REAL250004790131	0	35	-1.0	-51.98	311.39	0.85	-51.13
CCCS(=O)(=O)[N-]C(=O)CN1C(=O)[C@H](C)[C@H](C)C1=O	REAL250004790132	0	36	-1.0	-57.54	311.15	0.91	-56.63
CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C(=O)OC)C1(C)C	REAL250004790133	0	36	-1.0	-51.57	306.82	2.35	-49.22
CCCC1=CC(C(=O)[N-]S(=O)(=O)CCC)=NN1C	REAL250004790134	0	36	-1.0	-58.95	313.47	1.89	-57.06
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)CCC)=C1	REAL250004790135	0	36	-1.0	-48.38	311.27	2.51	-45.87
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004790136	0	42	0.0	-51.79	318.69	3.20	-48.59
CCCS(=O)(=O)[N-]C(=O)C1=NOC(CC(C)C)=C1	REAL250004790137	0	35	-1.0	-52.29	307.71	2.33	-49.96
CCCS(=O)(=O)[N-]C(=O)C1=NOC(C2CC2)=C1C	REAL250004790138	0	33	-1.0	-53.33	295.54	2.41	-50.92
CCCS(=O)(=O)[N-]C(=O)C1=CN2C(=C[NH+]=C2C)C=C1	REAL250004790139	0	33	-1.0	-48.32	295.89	3.47	-44.85
CCCS(=O)(=O)[N-]C(=O)C1=CN2C(=CN=C2C)C=C1	REAL250004790139	1	33	-1.0	-48.32	295.89	3.47	-44.85
CCCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004790140	0	34	-1.0	-49.60	296.40	0.51	-49.09
CCCS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004790141	0	34	-1.0	-46.37	284.80	0.68	-45.69
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CC=N2)=N1	REAL250004790142	0	32	-1.0	-48.50	298.87	0.73	-47.77
CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=CN=CC=C21	REAL250004790143	0	32	-1.0	-50.24	289.64	2.74	-47.50
CCCS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004790144	0	32	-1.0	-49.03	274.08	1.62	-47.41
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2C)CC1	REAL250004790145	0	37	-1.0	-51.71	319.43	4.46	-47.25
CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004790146	0	32	-1.0	-44.74	282.94	2.54	-42.20
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)CCC	REAL250004790147	0	38	-1.0	-46.79	311.94	1.79	-45.00
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=C2)=N1	REAL250004790148	0	34	-1.0	-55.87	306.49	4.20	-51.67
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C2OC=NC2=C1	REAL250004790149	0	35	-1.0	-51.51	312.97	0.54	-50.97
CCCS(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004790150	0	34	-1.0	-43.43	286.41	-1.05	-44.48
CCCS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004790151	0	32	-1.0	-49.51	277.27	-1.23	-50.74
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1C	REAL250004790152	0	34	-1.0	-59.91	292.08	-0.34	-60.25
CCCS(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004790153	0	37	-1.0	-46.90	300.72	1.25	-45.65
CCCS(=O)(=O)[N-]C(=O)C1CCN2C=C(CC)N=C2C1	REAL250004790154	0	40	-1.0	-49.60	333.93	3.62	-45.98
CCCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004790155	0	24	-1.0	-47.92	247.26	0.77	-47.15
CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004790156	0	29	-1.0	-51.86	277.22	2.07	-49.79
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004790157	0	27	-1.0	-45.24	261.94	1.93	-43.31
CCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004790158	0	33	-1.0	-45.21	282.71	2.50	-42.71
CCCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004790159	0	32	-1.0	-69.68	290.24	0.88	-68.80
CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004790160	0	33	-1.0	-55.69	292.76	2.45	-53.24
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1C	REAL250004790161	0	32	-1.0	-44.07	285.94	-2.46	-46.53
CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004790162	0	35	-1.0	-47.24	302.61	2.33	-44.91
CCCS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004790163	0	34	-1.0	-47.25	294.77	3.13	-44.12
CCCS(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004790164	0	33	-1.0	-59.36	284.30	2.96	-56.40
CCCS(=O)(=O)[N-]C(=O)C1=COC(CN2C=CC=N2)=C1	REAL250004790165	0	34	-1.0	-59.65	314.48	1.99	-57.66
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1F	REAL250004790166	0	33	-1.0	-56.41	294.90	3.75	-52.66
CCCS(=O)(=O)[N-]C(=O)[C@]12CCO[C@H]1CC(=O)NC2	REAL250004790167	0	36	-1.0	-48.49	299.30	-2.48	-50.97
CCCS(=O)(=O)[N-]C(=O)C1=C(OCC)SC=C1	REAL250004790168	0	31	-1.0	-58.95	290.38	2.41	-56.54
CCCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004790169	0	36	0.0	-64.59	312.31	2.51	-62.08
CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC(C)C)C1	REAL250004790170	0	45	0.0	-51.75	347.75	4.27	-47.48
CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC(C)C)C1	REAL250004790170	1	45	0.0	-51.75	347.75	4.27	-47.48
CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004790171	0	39	0.0	-40.64	302.38	2.99	-37.65
CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004790171	1	39	0.0	-40.64	302.38	2.99	-37.65
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004790172	0	34	-1.0	-51.04	297.75	4.19	-46.85
CCCS(=O)(=O)[N-]C(=O)C(=CC1=CC=CC=C1)CC	REAL250004790173	0	37	-1.0	-52.15	312.57	4.59	-47.56
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC)C1	REAL250004790174	0	42	0.0	-50.40	330.09	3.58	-46.82
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC)C1	REAL250004790174	1	42	0.0	-50.40	330.09	3.58	-46.82
CCCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@@H+]2C1	REAL250004790175	0	43	0.0	-47.73	334.25	3.90	-43.83
CCCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@H+]2C1	REAL250004790175	1	43	0.0	-47.73	334.25	3.90	-43.83
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004790176	0	33	-1.0	-48.08	289.63	3.84	-44.24
O=C([N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21)C1CC1	REAL250004790177	0	30	-1.0	-65.55	275.35	2.28	-63.27
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790178	0	35	-1.0	-63.50	303.06	2.88	-60.62
O=C([N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21)C1CCC1	REAL250004790179	0	33	-1.0	-65.46	291.55	2.79	-62.67
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790180	0	33	-1.0	-66.18	299.41	1.85	-64.33
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790181	0	33	-1.0	-66.50	294.33	2.81	-63.69
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790182	0	33	-1.0	-66.28	296.74	2.96	-63.32
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790183	0	30	-1.0	-64.49	287.90	1.94	-62.55
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790184	0	35	-1.0	-64.50	303.51	2.81	-61.69
CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790185	0	26	-1.0	-63.10	244.53	0.69	-62.41
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790186	0	35	-1.0	-64.47	305.27	2.70	-61.77
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790187	0	32	-1.0	-63.67	285.38	2.17	-61.50
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790188	0	35	-1.0	-63.95	307.83	3.05	-60.90
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790189	0	32	-1.0	-63.68	286.33	2.27	-61.41
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790190	0	33	-1.0	-64.33	295.77	3.05	-61.28
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790191	0	33	-1.0	-66.30	297.78	1.59	-64.71
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790192	0	33	-1.0	-66.30	297.78	1.59	-64.71
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790193	0	33	-1.0	-63.51	299.15	2.83	-60.68
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790194	0	33	-1.0	-66.67	299.51	2.87	-63.80
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790195	0	33	-1.0	-67.47	295.27	2.87	-64.60
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC3=CC=CN=C32)CC1	REAL250004790196	0	33	-1.0	-65.89	295.05	2.96	-62.93
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790197	0	33	-1.0	-66.33	296.74	2.96	-63.37
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790198	0	33	-1.0	-66.31	296.73	2.96	-63.35
CCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790199	0	29	-1.0	-63.31	264.84	1.51	-61.80
O=C([N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21)C1(F)CC1	REAL250004790200	0	30	-1.0	-64.08	282.02	2.34	-61.74
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790201	0	32	-1.0	-58.51	291.36	2.29	-56.22
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790202	0	32	-1.0	-62.79	292.80	2.32	-60.47
O=C([N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21)C1CC1F	REAL250004790203	0	30	-1.0	-69.55	281.57	2.35	-67.20
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790204	0	33	-1.0	-66.33	296.74	2.96	-63.37
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004790205	0	33	-1.0	-66.13	297.77	1.59	-64.54
O=C([N-]S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1)C1CC1	REAL250004790206	0	33	-1.0	-62.51	295.00	0.09	-62.42
CC(=O)[N-]S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL250004790207	0	29	-1.0	-60.09	264.17	-1.51	-61.60
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL250004790208	0	35	-1.0	-60.99	305.06	-0.03	-61.02
CCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL250004790209	0	35	-1.0	-60.64	306.02	0.07	-60.57
CCC(=O)[N-]S(=O)(=O)C1=CC=C2CCNC(=O)C2=C1	REAL250004790210	0	32	-1.0	-60.41	284.52	-0.69	-61.10
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C(C)=C1C	REAL250004790211	0	35	-1.0	-50.90	296.75	2.36	-48.54
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C(C)=C1C	REAL250004790212	0	40	-1.0	-49.09	324.43	2.94	-46.15
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C(C)=C1C	REAL250004790213	0	38	-1.0	-50.79	312.95	2.86	-47.93
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C(C)=C1C	REAL250004790214	0	38	-1.0	-51.53	315.70	2.89	-48.64
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C(C)=C1C	REAL250004790215	0	38	-1.0	-51.50	318.14	3.03	-48.47
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1C	REAL250004790216	0	40	-1.0	-50.07	324.88	2.88	-47.19
COC1=CC=C(S(=O)(=O)[N-]C(C)=O)C(C)=C1C	REAL250004790217	0	31	-1.0	-48.76	265.90	0.77	-47.99
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C(C)=C1C	REAL250004790218	0	40	-1.0	-50.29	326.64	2.78	-47.51
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C(C)=C1C	REAL250004790219	0	37	-1.0	-49.49	306.75	2.24	-47.25
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1C	REAL250004790220	0	40	-1.0	-49.37	329.20	3.12	-46.25
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1C	REAL250004790221	0	37	-1.0	-49.23	307.70	2.34	-46.89
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C(C)=C1C	REAL250004790222	0	38	-1.0	-49.79	317.18	3.11	-46.68
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1C	REAL250004790223	0	38	-1.0	-48.87	320.51	2.90	-45.97
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1C	REAL250004790224	0	38	-1.0	-51.56	320.91	2.96	-48.60
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1C	REAL250004790225	0	38	-1.0	-52.72	316.64	2.95	-49.77
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C(C)=C1C	REAL250004790226	0	38	-1.0	-51.61	315.75	3.02	-48.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(C)=C1C	REAL250004790227	0	38	-1.0	-51.42	318.13	3.03	-48.39
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C(C)=C1C	REAL250004790228	0	38	-1.0	-51.55	317.42	3.01	-48.54
CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1C	REAL250004790229	0	34	-1.0	-48.99	286.20	1.57	-47.42
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(C)=C1C	REAL250004790230	0	38	-1.0	-51.42	318.13	3.03	-48.39
CC(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=N2)C(F)=C1	REAL250004790231	0	28	-1.0	-49.94	267.33	1.40	-48.54
CCC(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=N2)C(F)=C1	REAL250004790232	0	31	-1.0	-50.30	287.64	2.21	-48.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C(F)=C1	REAL250004790233	0	30	-1.0	-55.37	284.42	2.21	-53.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C(F)=C1	REAL250004790234	0	28	-1.0	-58.37	271.87	1.88	-56.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C(F)=C1	REAL250004790235	0	28	-1.0	-55.11	262.33	2.37	-52.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C(F)=C1	REAL250004790236	0	31	-1.0	-58.76	289.45	3.98	-54.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C(F)=C1	REAL250004790237	0	33	-1.0	-52.89	290.04	2.96	-49.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)C(F)=C1	REAL250004790238	0	37	-1.0	-55.01	313.99	4.13	-50.88
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790239	0	36	-1.0	-53.18	316.31	3.91	-49.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)C(F)=C1	REAL250004790240	0	28	-1.0	-57.63	280.61	2.83	-54.80
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2F)C=CO1	REAL250004790241	0	31	-1.0	-57.16	290.20	2.68	-54.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)C(F)=C1	REAL250004790242	0	35	-1.0	-55.50	307.15	4.13	-51.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C(F)=C1	REAL250004790243	0	28	-1.0	-58.04	272.19	1.87	-56.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C(F)=C1	REAL250004790244	0	31	-1.0	-54.77	278.55	2.87	-51.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C(F)=C1	REAL250004790245	0	34	-1.0	-54.68	296.18	3.47	-51.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C(F)=C1	REAL250004790246	0	28	-1.0	-56.74	280.64	2.91	-53.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C(F)=C1	REAL250004790247	0	36	-1.0	-51.89	305.01	3.48	-48.41
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790248	0	31	-1.0	-55.60	286.39	1.93	-53.67
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790249	0	31	-1.0	-55.72	281.51	2.89	-52.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C(F)=C1	REAL250004790250	0	36	-1.0	-53.45	312.38	3.65	-49.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)C(F)=C1	REAL250004790251	0	31	-1.0	-57.06	293.86	1.66	-55.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C(F)=C1	REAL250004790252	0	35	-1.0	-54.40	305.84	4.01	-50.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)C(F)=C1	REAL250004790253	0	32	-1.0	-58.28	293.52	3.82	-54.46
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790254	0	31	-1.0	-55.39	293.32	2.60	-52.79
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790255	0	34	-1.0	-54.66	306.98	1.42	-53.24
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790256	0	34	-1.0	-56.32	306.61	2.63	-53.69
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790257	0	32	-1.0	-63.02	294.81	2.44	-60.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)C(F)=C1	REAL250004790258	0	37	-1.0	-54.29	315.01	4.22	-50.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C(F)=C1	REAL250004790259	0	31	-1.0	-55.48	283.70	3.04	-52.44
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790260	0	36	-1.0	-53.00	306.33	4.16	-48.84
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2F)O1	REAL250004790261	0	31	-1.0	-59.08	293.79	2.70	-56.38
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2F)OC=C1	REAL250004790262	0	31	-1.0	-58.65	289.76	2.56	-56.09
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790263	0	28	-1.0	-54.20	274.87	2.02	-52.18
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790264	0	33	-1.0	-53.92	290.48	2.89	-51.03
CSCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790265	0	31	-1.0	-51.15	296.55	2.83	-48.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C(F)=C1	REAL250004790266	0	33	-1.0	-54.21	292.24	2.78	-51.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C(F)=C1	REAL250004790267	0	30	-1.0	-53.36	272.36	2.25	-51.11
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790268	0	33	-1.0	-53.24	294.81	3.13	-50.11
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790269	0	30	-1.0	-53.01	273.31	2.35	-50.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C(F)=C1	REAL250004790270	0	31	-1.0	-53.62	282.75	3.13	-50.49
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F)C1CC1	REAL250004790271	0	35	-1.0	-56.04	308.76	4.33	-51.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C(F)=C1	REAL250004790272	0	35	-1.0	-57.62	307.25	4.19	-53.43
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790273	0	31	-1.0	-55.73	284.75	1.68	-54.05
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790274	0	37	-1.0	-55.52	324.33	4.44	-51.08
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790275	0	31	-1.0	-55.73	284.75	1.68	-54.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)C(F)=C1	REAL250004790276	0	37	-1.0	-53.24	319.70	4.41	-48.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)C)C(F)=C1	REAL250004790277	0	34	-1.0	-55.99	306.66	2.67	-53.32
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790278	0	34	-1.0	-55.48	307.88	2.73	-52.75
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790279	0	34	-1.0	-54.76	305.90	2.52	-52.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)C(F)=C1	REAL250004790280	0	31	-1.0	-51.97	288.39	2.13	-49.84
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790281	0	36	-1.0	-55.06	306.47	3.27	-51.79
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790282	0	34	-1.0	-55.10	304.62	2.21	-52.89
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790283	0	34	-1.0	-56.77	302.82	3.77	-53.00
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2F)N=CO1	REAL250004790284	0	30	-1.0	-59.41	286.27	-0.76	-60.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)C(F)=C1	REAL250004790285	0	37	-1.0	-55.91	314.20	3.98	-51.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C(F)=C1	REAL250004790286	0	27	-1.0	-59.54	266.70	-1.61	-61.15
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790287	0	34	-1.0	-51.42	305.20	1.35	-50.07
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790288	0	32	-1.0	-55.82	299.29	2.51	-53.31
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790289	0	31	-1.0	-52.94	286.12	2.91	-50.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C(F)=C1	REAL250004790290	0	34	-1.0	-53.27	304.92	3.92	-49.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C(F)=C1	REAL250004790291	0	36	-1.0	-53.41	306.39	3.45	-49.96
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790292	0	34	-1.0	-57.09	298.26	2.12	-54.97
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790293	0	36	-1.0	-54.21	311.98	3.64	-50.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C(F)=C1	REAL250004790294	0	32	-1.0	-54.12	287.39	3.37	-50.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C(F)=C1	REAL250004790295	0	34	-1.0	-54.16	299.72	3.65	-50.51
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790296	0	31	-1.0	-55.81	286.49	2.95	-52.86
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2F)CC1	REAL250004790297	0	34	-1.0	-56.85	304.61	3.55	-53.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)C(F)=C1	REAL250004790298	0	37	-1.0	-53.50	321.54	4.43	-49.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C(F)=C1	REAL250004790299	0	30	-1.0	-55.86	279.57	1.46	-54.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C(F)=C1	REAL250004790300	0	34	-1.0	-53.71	302.31	3.72	-49.99
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2F)CCC1	REAL250004790301	0	37	-1.0	-56.95	315.55	3.89	-53.06
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790302	0	34	-1.0	-51.22	307.34	1.63	-49.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C(F)=C1	REAL250004790303	0	34	-1.0	-55.81	297.18	3.39	-52.42
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790304	0	34	-1.0	-53.15	307.62	3.70	-49.45
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2F)CC1	REAL250004790305	0	37	-1.0	-57.37	326.21	4.32	-53.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C(F)=C1	REAL250004790306	0	32	-1.0	-57.61	289.85	3.47	-54.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)C(F)=C1	REAL250004790307	0	32	-1.0	-63.77	298.62	3.49	-60.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C(F)=C1	REAL250004790308	0	32	-1.0	-57.50	290.99	3.59	-53.91
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790309	0	37	-1.0	-55.34	316.00	4.23	-51.11
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790310	0	31	-1.0	-56.78	282.24	2.95	-53.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C(F)=C1	REAL250004790311	0	35	-1.0	-56.37	309.64	4.31	-52.06
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F)CC	REAL250004790312	0	37	-1.0	-55.37	321.58	4.38	-50.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)C(F)=C1	REAL250004790313	0	37	-1.0	-56.94	316.79	4.12	-52.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C(F)=C1	REAL250004790314	0	34	-1.0	-54.85	298.28	3.47	-51.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C(F)=C1	REAL250004790315	0	31	-1.0	-55.44	282.03	3.04	-52.40
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790316	0	29	-1.0	-54.72	287.47	2.50	-52.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C(F)=C1	REAL250004790317	0	34	-1.0	-55.03	298.91	3.58	-51.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C(F)=C1	REAL250004790318	0	31	-1.0	-55.42	292.59	2.70	-52.72
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2F)CCC1	REAL250004790319	0	35	-1.0	-57.29	306.12	4.15	-53.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C(F)=C1	REAL250004790320	0	34	-1.0	-55.00	298.93	3.58	-51.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C(F)=C1	REAL250004790321	0	32	-1.0	-50.71	289.05	0.72	-49.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)C(F)=C1	REAL250004790322	0	37	-1.0	-55.41	310.89	3.97	-51.44
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790323	0	35	-1.0	-53.13	322.09	4.43	-48.70
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2F)OC=N1	REAL250004790324	0	30	-1.0	-55.05	284.56	-0.81	-55.86
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790325	0	33	-1.0	-52.05	313.12	2.17	-49.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)C(F)=C1	REAL250004790326	0	37	-1.0	-55.04	316.41	4.08	-50.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C(F)=C1	REAL250004790327	0	29	-1.0	-49.78	279.35	2.00	-47.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C(F)=C1	REAL250004790328	0	33	-1.0	-56.08	296.52	1.78	-54.30
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790329	0	35	-1.0	-55.50	322.42	4.61	-50.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C(F)=C1	REAL250004790330	0	35	-1.0	-55.18	305.43	4.03	-51.15
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790331	0	31	-1.0	-51.20	290.19	-0.72	-51.92
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790332	0	32	-1.0	-54.59	300.59	3.65	-50.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C(F)=C1	REAL250004790333	0	34	-1.0	-53.46	302.81	3.61	-49.85
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790334	0	36	-1.0	-53.23	308.27	3.62	-49.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(F)=C1	REAL250004790335	0	31	-1.0	-55.49	283.69	3.04	-52.45
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2F)=CO1	REAL250004790336	0	31	-1.0	-58.11	294.09	2.70	-55.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C(F)=C1	REAL250004790337	0	31	-1.0	-61.36	290.89	1.03	-60.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)C(F)=C1	REAL250004790338	0	33	-1.0	-51.01	294.29	2.99	-48.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C(F)=C1	REAL250004790339	0	31	-1.0	-54.75	292.56	2.53	-52.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C(F)=C1	REAL250004790340	0	31	-1.0	-55.43	283.68	3.04	-52.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C(F)=C1	REAL250004790341	0	29	-1.0	-55.58	280.29	1.88	-53.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C(F)=C1	REAL250004790342	0	31	-1.0	-53.74	285.00	2.91	-50.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)C(F)=C1	REAL250004790343	0	30	-1.0	-47.49	283.40	0.73	-46.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C(F)=C1	REAL250004790344	0	34	-1.0	-45.21	304.29	3.09	-42.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)F)C(F)=C1	REAL250004790345	0	30	-1.0	-52.20	285.97	2.62	-49.58
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790346	0	34	-1.0	-57.20	303.22	3.64	-53.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)C(F)=C1	REAL250004790347	0	37	-1.0	-55.09	313.51	3.80	-51.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(F)F)C(F)=C1	REAL250004790348	0	28	-1.0	-53.69	276.13	1.33	-52.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)C(F)=C1	REAL250004790349	0	30	-1.0	-56.59	288.19	0.01	-56.58
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790350	0	34	-1.0	-55.78	305.11	3.81	-51.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C(F)=C1	REAL250004790351	0	28	-1.0	-52.82	275.35	2.52	-50.30
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790352	0	33	-1.0	-58.14	312.39	3.17	-54.97
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790353	0	34	-1.0	-55.61	302.83	3.66	-51.95
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790354	0	34	-1.0	-53.98	301.00	3.18	-50.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C(F)=C1	REAL250004790355	0	35	-1.0	-55.95	315.98	4.62	-51.33
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790356	0	37	-1.0	-54.82	321.40	3.88	-50.94
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790357	0	34	-1.0	-55.00	299.63	3.81	-51.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC#N)C(F)=C1	REAL250004790358	0	31	-1.0	-56.45	294.18	2.87	-53.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)C(F)=C1	REAL250004790359	0	32	-1.0	-61.50	299.80	3.21	-58.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)C(F)=C1	REAL250004790360	0	31	-1.0	-65.49	293.31	1.63	-63.86
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790361	0	37	-1.0	-55.58	326.61	4.59	-50.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)C(F)=C1	REAL250004790362	0	37	-1.0	-53.34	326.42	4.70	-48.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C(F)=C1	REAL250004790363	0	34	-1.0	-53.88	302.09	3.76	-50.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)C(F)=C1	REAL250004790364	0	30	-1.0	-59.63	288.81	0.16	-59.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)C(F)=C1	REAL250004790365	0	31	-1.0	-56.03	288.59	3.49	-52.54
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790366	0	35	-1.0	-53.21	315.70	3.87	-49.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)C(F)=C1	REAL250004790367	0	37	-1.0	-55.51	315.77	4.04	-51.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)C(F)=C1	REAL250004790368	0	37	-1.0	-54.61	318.67	4.24	-50.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C(F)=C1	REAL250004790369	0	32	-1.0	-56.11	294.78	3.84	-52.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C(F)=C1	REAL250004790370	0	31	-1.0	-59.51	286.72	3.15	-56.36
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790371	0	37	-1.0	-53.50	317.08	3.73	-49.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C(F)=C1	REAL250004790372	0	28	-1.0	-53.69	268.99	2.42	-51.27
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2F)CC1	REAL250004790373	0	32	-1.0	-53.63	292.67	1.55	-52.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C(F)=C1	REAL250004790374	0	33	-1.0	-51.42	298.85	2.59	-48.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC#N)C(F)=C1	REAL250004790375	0	34	-1.0	-53.84	315.77	3.63	-50.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C(F)=C1	REAL250004790376	0	31	-1.0	-50.78	286.76	3.13	-47.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C(F)=C1	REAL250004790377	0	33	-1.0	-52.94	298.57	1.62	-51.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)C(F)=C1	REAL250004790378	0	35	-1.0	-55.62	305.09	4.19	-51.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)C(F)=C1	REAL250004790379	0	37	-1.0	-56.40	315.28	3.81	-52.59
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790380	0	34	-1.0	-55.61	307.98	3.73	-51.88
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790381	0	31	-1.0	-57.86	291.05	2.56	-55.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C(F)=C1	REAL250004790382	0	30	-1.0	-48.33	278.16	2.36	-45.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C(F)=C1	REAL250004790383	0	33	-1.0	-54.91	297.97	1.75	-53.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C(F)=C1	REAL250004790384	0	35	-1.0	-54.93	306.22	4.21	-50.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C(F)=C1	REAL250004790385	0	35	-1.0	-55.79	310.49	4.22	-51.57
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790386	0	30	-1.0	-50.84	285.94	1.93	-48.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C(F)=C1	REAL250004790387	0	29	-1.0	-59.94	280.32	0.99	-58.95
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790388	0	32	-1.0	-56.56	298.75	1.23	-55.33
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790389	0	30	-1.0	-60.64	285.17	1.78	-58.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)C(F)=C1	REAL250004790390	0	29	-1.0	-57.81	283.12	-0.44	-58.25
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2F)=C1	REAL250004790391	0	31	-1.0	-58.50	293.77	2.57	-55.93
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2F)NC=N1	REAL250004790392	0	31	-1.0	-55.01	288.58	1.93	-53.08
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790393	0	37	-1.0	-51.53	313.67	3.87	-47.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)C(F)=C1	REAL250004790394	0	32	-1.0	-56.49	296.75	2.72	-53.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C(F)=C1	REAL250004790395	0	35	-1.0	-55.81	306.50	4.58	-51.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C(F)=C1	REAL250004790396	0	29	-1.0	-64.99	280.92	1.28	-63.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)C(F)=C1	REAL250004790397	0	30	-1.0	-52.23	286.80	1.97	-50.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C(F)=C1	REAL250004790398	0	35	-1.0	-57.88	307.67	4.15	-53.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)C(F)=C1	REAL250004790399	0	35	-1.0	-54.75	307.27	3.88	-50.87
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790400	0	37	-1.0	-52.33	323.35	4.19	-48.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)C(F)=C1	REAL250004790401	0	35	-1.0	-54.67	306.97	3.88	-50.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)C(F)=C1	REAL250004790402	0	37	-1.0	-53.52	321.27	4.28	-49.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C(F)=C1	REAL250004790403	0	31	-1.0	-53.33	285.17	2.96	-50.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C(F)=C1	REAL250004790404	0	31	-1.0	-55.51	290.28	3.18	-52.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)C(F)=C1	REAL250004790405	0	33	-1.0	-48.75	297.24	2.87	-45.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)C(F)=C1	REAL250004790406	0	33	-1.0	-56.91	297.88	2.85	-54.06
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790407	0	37	-1.0	-53.33	329.23	4.36	-48.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C(F)=C1	REAL250004790408	0	29	-1.0	-49.54	283.30	2.79	-46.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C(F)=C1	REAL250004790409	0	29	-1.0	-62.09	279.32	2.67	-59.42
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790410	0	34	-1.0	-53.04	307.73	3.58	-49.46
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F)C(C)C	REAL250004790411	0	37	-1.0	-55.77	319.38	4.14	-51.63
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F)=C1CC1	REAL250004790412	0	32	-1.0	-57.40	296.71	3.91	-53.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C(F)=C1	REAL250004790413	0	31	-1.0	-50.70	284.74	2.96	-47.74
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790414	0	30	-1.0	-52.15	279.78	2.40	-49.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)C(F)=C1	REAL250004790415	0	37	-1.0	-56.39	312.54	3.85	-52.54
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2F)CCO1	REAL250004790416	0	33	-1.0	-55.53	296.47	2.26	-53.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C(F)=C1	REAL250004790417	0	31	-1.0	-54.33	289.49	-1.58	-55.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C(F)=C1	REAL250004790418	0	28	-1.0	-59.11	268.54	2.43	-56.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)C(F)=C1	REAL250004790419	0	29	-1.0	-54.13	282.14	0.75	-53.38
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790420	0	37	-1.0	-53.44	324.77	4.32	-49.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C(F)=C1	REAL250004790421	0	32	-1.0	-56.14	297.39	3.77	-52.37
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790422	0	35	-1.0	-57.17	313.18	4.48	-52.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(F)=C1	REAL250004790423	0	31	-1.0	-55.49	283.69	3.04	-52.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)C(F)=C1	REAL250004790424	0	37	-1.0	-56.07	324.15	4.36	-51.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C(F)=C1	REAL250004790425	0	33	-1.0	-58.63	295.97	1.52	-57.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C(F)=C1	REAL250004790426	0	35	-1.0	-54.37	305.80	4.00	-50.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C(F)=C1	REAL250004790427	0	33	-1.0	-53.66	302.45	2.74	-50.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C(F)=C1	REAL250004790428	0	34	-1.0	-46.58	309.28	2.98	-43.60
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790429	0	31	-1.0	-54.46	296.34	2.91	-51.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C(F)=C1	REAL250004790430	0	35	-1.0	-55.06	305.58	4.29	-50.77
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1F	REAL250004790431	0	35	-1.0	-56.09	321.66	4.40	-51.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)C(F)=C1	REAL250004790432	0	35	-1.0	-54.30	307.87	4.11	-50.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)C(F)=C1	REAL250004790433	0	33	-1.0	-55.80	296.51	1.79	-54.01
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2F)CCC1	REAL250004790434	0	35	-1.0	-57.07	306.93	4.16	-52.91
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CCC1(C(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)CC1	REAL250004790485	0	38	-1.0	-49.79	331.27	3.66	-46.13
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CC(C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1)C1CC1	REAL250004790487	0	38	-1.0	-47.96	328.06	3.77	-44.19
CC1(C(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)CCC1	REAL250004790488	0	38	-1.0	-49.05	323.58	3.48	-45.57
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CC1(C(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)CC1	REAL250004790494	0	35	-1.0	-48.79	308.43	3.14	-45.65
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CC1(C(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)COC1	REAL250004790497	0	36	-1.0	-49.94	315.18	0.78	-49.16
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CC1(CC(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)CC1	REAL250004790499	0	38	-1.0	-46.92	329.15	3.68	-43.24
CCC(C)CC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004790500	0	40	-1.0	-46.45	334.67	3.67	-42.78
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CCC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004790503	0	31	-1.0	-46.32	278.21	1.67	-44.65
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CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004790505	0	38	-1.0	-48.82	331.51	3.90	-44.92
CCC(C)=CC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004790506	0	38	-1.0	-48.39	329.38	3.70	-44.69
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CCC1CC1C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004790508	0	38	-1.0	-48.15	326.04	3.84	-44.31
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CC1CC1CC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004790510	0	38	-1.0	-47.38	330.53	3.88	-43.50
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COC1(C(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)CC1	REAL250004790513	0	36	-1.0	-47.01	318.81	1.69	-45.32
CCCC=CC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004790514	0	38	-1.0	-48.66	334.38	3.83	-44.83
CC(CF)C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004790515	0	34	-1.0	-42.36	304.55	2.45	-39.91
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CC(C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1)=C1CC1	REAL250004790521	0	36	-1.0	-50.56	323.11	4.02	-46.54
CCC(F)C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004790522	0	34	-1.0	-45.78	306.18	2.49	-43.29
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CC(=O)[N-]S(=O)(=O)CCSC1=CC=CC=C1	REAL250004790535	0	28	-1.0	-46.54	268.22	2.54	-44.00
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CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1C	REAL250004790622	0	33	-1.0	-57.40	293.74	2.93	-54.47
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CCCCC(CC)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790624	0	38	-1.0	-52.86	321.04	3.45	-49.41
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790625	0	32	-1.0	-52.77	278.03	1.90	-50.87
CCCCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790626	0	35	-1.0	-52.34	309.22	2.48	-49.86
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790627	0	30	-1.0	-60.04	284.02	-2.31	-62.35
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CCOC1CC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790630	0	31	-1.0	-52.41	289.31	0.05	-52.36
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790631	0	28	-1.0	-49.11	267.27	0.36	-48.75
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790632	0	31	-1.0	-48.74	286.03	1.05	-47.69
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CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)O1	REAL250004790634	0	27	-1.0	-57.69	265.20	0.50	-57.19
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CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)OC=C1	REAL250004790636	0	27	-1.0	-57.54	261.17	0.31	-57.23
CC1=C(C)C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C(C)O1	REAL250004790637	0	33	-1.0	-59.67	308.30	1.91	-57.76
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)N1C	REAL250004790638	0	31	-1.0	-58.85	285.10	2.12	-56.73
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790639	0	30	-1.0	-53.47	283.31	2.45	-51.02
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CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C(C)N1C	REAL250004790641	0	34	-1.0	-63.30	305.25	2.23	-61.07
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CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790643	0	29	-1.0	-52.54	281.96	0.53	-52.01
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CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790645	0	33	-1.0	-50.78	302.76	-1.29	-52.07
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CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790647	0	30	-1.0	-61.90	280.27	-0.58	-62.48
CC(C)SCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790648	0	30	-1.0	-54.20	286.03	1.32	-52.88
CCCCSCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790649	0	33	-1.0	-53.47	310.75	2.27	-51.20
CSCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790650	0	24	-1.0	-53.43	246.29	-0.20	-53.63
CSCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790651	0	27	-1.0	-50.32	267.96	0.61	-49.71
CC(C)(C)SCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790652	0	33	-1.0	-54.64	302.62	1.80	-52.84
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790653	0	32	-1.0	-53.28	300.37	1.12	-52.16
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790654	0	32	-1.0	-52.17	303.45	1.27	-50.90
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COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790656	0	31	-1.0	-63.23	288.19	2.17	-61.06
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CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004790658	0	33	-1.0	-51.69	304.21	-0.07	-51.76
CCCSCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790659	0	30	-1.0	-53.66	289.26	1.49	-52.17
CC(=CC(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250004790660	0	31	-1.0	-54.78	280.15	2.06	-52.72
COC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CC=N1	REAL250004790661	0	30	-1.0	-54.85	288.22	-1.52	-56.37
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CC(C)COC(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790668	0	36	-1.0	-56.30	319.63	1.77	-54.53
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790669	0	33	-1.0	-54.46	295.74	2.17	-52.29
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CC(OCC1CC1)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790671	0	34	-1.0	-56.42	309.46	1.90	-54.52
CC(CC(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250004790672	0	33	-1.0	-52.39	291.12	2.15	-50.24
CC(C)OCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790673	0	30	-1.0	-55.54	278.08	0.33	-55.21
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CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C(=O)N1	REAL250004790676	0	30	-1.0	-71.12	285.05	-0.40	-71.52
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CCCOCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790679	0	30	-1.0	-55.25	279.30	0.39	-54.86
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790680	0	36	-1.0	-55.78	321.02	1.86	-53.92
CC(C)CCOCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790681	0	36	-1.0	-54.99	318.37	1.68	-53.31
COCCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790682	0	33	-1.0	-52.05	299.90	-0.01	-52.06
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CCC(OC)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790686	0	30	-1.0	-54.43	277.32	0.18	-54.25
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CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790690	0	33	-1.0	-53.74	303.55	1.35	-52.39
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CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790692	0	32	-1.0	-54.41	277.89	1.06	-53.35
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COC(C)CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790694	0	30	-1.0	-54.60	276.04	-0.08	-54.68
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCOCC1	REAL250004790695	0	34	-1.0	-52.93	290.25	-0.12	-53.05
CCCC(C)CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790696	0	35	-1.0	-52.23	301.18	2.12	-50.11
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790697	0	38	-1.0	-52.59	318.55	2.64	-49.95
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004790698	0	30	-1.0	-61.87	286.82	2.49	-59.38
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CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790702	0	30	-1.0	-56.00	273.63	1.49	-54.51
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CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)N=CO1	REAL250004790704	0	26	-1.0	-58.07	256.10	-3.03	-61.10
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCC1	REAL250004790705	0	33	-1.0	-55.21	285.61	1.76	-53.45
CN1C=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1=O	REAL250004790706	0	30	-1.0	-74.10	284.22	0.89	-73.21
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COC(=O)NCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790708	0	31	-1.0	-55.61	294.86	-2.91	-58.52
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CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790710	0	38	-1.0	-52.87	321.46	2.60	-50.27
CCC(CC(=O)[N-]S(=O)(=O)CC1=NOC=C1)C(C)C	REAL250004790711	0	38	-1.0	-53.50	310.77	2.31	-51.19
COCC(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790712	0	30	-1.0	-50.94	276.61	-0.87	-51.81
C=CCOCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790713	0	28	-1.0	-55.40	270.71	0.16	-55.24
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CC=C1F	REAL250004790714	0	30	-1.0	-52.66	287.55	2.47	-50.19
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790715	0	30	-1.0	-57.58	283.40	0.04	-57.54
CCN1C=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=N1	REAL250004790716	0	30	-1.0	-56.43	286.78	0.34	-56.09
COC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=N1	REAL250004790717	0	29	-1.0	-49.69	282.87	-3.55	-53.24
CCCCOCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790718	0	33	-1.0	-55.00	300.80	1.17	-53.83
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CSCC(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790720	0	30	-1.0	-50.94	286.37	1.17	-49.77
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC2=CC=CC=C21	REAL250004790721	0	31	-1.0	-55.51	288.30	2.90	-52.61
CC1CCCC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004790722	0	36	-1.0	-54.44	306.25	2.52	-51.92
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CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)N=CO1	REAL250004790724	0	32	-1.0	-59.04	297.59	-1.63	-60.67
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790725	0	32	-1.0	-52.60	277.80	1.19	-51.41
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CCSCC1	REAL250004790726	0	31	-1.0	-51.26	284.79	1.65	-49.61
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=N1	REAL250004790727	0	33	-1.0	-63.49	304.72	0.79	-62.70
CC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C(C)(C)C	REAL250004790728	0	35	-1.0	-51.73	289.69	1.51	-50.22
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790729	0	30	-1.0	-56.95	269.68	-0.22	-57.17
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC2CCC1O2	REAL250004790730	0	32	-1.0	-51.01	276.57	-0.34	-51.35
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790731	0	32	-1.0	-53.46	283.40	1.42	-52.04
CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)N=NN1C	REAL250004790732	0	29	-1.0	-58.86	275.89	-1.58	-60.44
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790733	0	35	-1.0	-52.99	299.96	1.82	-51.17
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC=CC1	REAL250004790734	0	28	-1.0	-53.62	258.77	1.14	-52.48
CCC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)N=CO1	REAL250004790735	0	29	-1.0	-58.56	277.59	-2.25	-60.81
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CSCCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790737	0	33	-1.0	-51.76	310.96	2.15	-49.61
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CC1CCC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004790739	0	36	-1.0	-54.45	299.72	2.33	-52.12
CC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1=CC=CO1	REAL250004790740	0	30	-1.0	-56.10	284.08	1.56	-54.54
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004790741	0	30	-1.0	-54.29	288.68	2.50	-51.79
O=C(CC1CCC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790742	0	30	-1.0	-53.34	271.14	1.43	-51.91
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790743	0	35	-1.0	-51.09	290.65	1.65	-49.44
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC2=NOC=C2)O1	REAL250004790744	0	33	-1.0	-57.51	305.96	2.40	-55.11
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790745	0	29	-1.0	-54.15	272.07	0.62	-53.53
CC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CCCC1	REAL250004790746	0	36	-1.0	-54.26	303.44	2.46	-51.80
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C(F)=C1	REAL250004790747	0	30	-1.0	-61.71	286.81	2.50	-59.21
CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004790748	0	30	-1.0	-55.75	276.29	1.35	-54.40
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790749	0	27	-1.0	-56.00	268.92	1.27	-54.73
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CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)O1	REAL250004790751	0	30	-1.0	-58.14	283.09	1.14	-57.00
O=C(CCC1CCC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790752	0	33	-1.0	-52.92	292.97	2.21	-50.71
C=CCOCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790753	0	34	-1.0	-54.41	313.16	0.75	-53.66
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O=C(CCC(F)(F)F)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790755	0	26	-1.0	-47.62	262.86	0.53	-47.09
CC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250004790756	0	30	-1.0	-52.78	273.72	1.50	-51.28
CC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1=CN(C)N=C1	REAL250004790757	0	33	-1.0	-57.88	304.98	0.69	-57.19
O=C(CCC1=COC=C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790758	0	30	-1.0	-53.75	285.38	1.11	-52.64
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790759	0	38	-1.0	-53.05	311.26	2.35	-50.70
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790760	0	29	-1.0	-59.82	272.74	0.49	-59.33
CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004790761	0	33	-1.0	-56.09	288.86	1.80	-54.29
CC1(C)C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1(C)C	REAL250004790762	0	36	-1.0	-54.49	305.45	2.96	-51.53
CCOCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790763	0	30	-1.0	-50.72	278.76	-0.59	-51.31
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N#CC1=CSC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004790765	0	25	-1.0	-53.29	272.98	1.09	-52.20
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004790766	0	30	-1.0	-55.19	269.13	1.22	-53.97
C=CCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790767	0	30	-1.0	-52.57	279.04	1.48	-51.09
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC2=NOC=C2)O1	REAL250004790768	0	33	-1.0	-53.01	307.31	2.09	-50.92
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=N1	REAL250004790769	0	30	-1.0	-57.78	288.89	-1.61	-59.39
O=C(COC1CCOC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790770	0	32	-1.0	-58.46	293.26	-0.96	-59.42
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CCCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004790773	0	33	-1.0	-56.19	297.56	2.11	-54.08
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790774	0	38	-1.0	-55.97	309.76	2.01	-53.96
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1=CCCC1	REAL250004790775	0	28	-1.0	-56.80	261.27	1.28	-55.52
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004790776	0	28	-1.0	-62.26	270.03	1.30	-60.96
O=C(C=C1CCC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790777	0	28	-1.0	-56.61	262.40	1.36	-55.25
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CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCO1	REAL250004790779	0	31	-1.0	-55.32	277.87	-0.48	-55.80
CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)COC1	REAL250004790780	0	31	-1.0	-54.98	278.43	-0.72	-55.70
COCC(C)CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790781	0	33	-1.0	-53.52	294.40	-0.19	-53.71
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790782	0	33	-1.0	-53.33	301.51	1.54	-51.79
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CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790784	0	33	-1.0	-56.21	295.55	3.11	-53.10
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CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790786	0	29	-1.0	-54.35	272.14	0.58	-53.77
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790787	0	33	-1.0	-54.27	287.42	1.95	-52.32
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CCC(CC)CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790789	0	35	-1.0	-52.94	297.72	1.96	-50.98
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CCCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004790791	0	36	-1.0	-56.53	307.85	2.46	-54.07
CCC(=CC(=O)[N-]S(=O)(=O)CC1=NOC=C1)CC	REAL250004790792	0	33	-1.0	-54.01	293.00	2.09	-51.92
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004790793	0	29	-1.0	-54.99	277.29	0.62	-54.37
CC1CCC(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004790794	0	36	-1.0	-53.49	307.50	2.58	-50.91
CC1CCC(=CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004790795	0	34	-1.0	-55.74	298.54	2.57	-53.17
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004790796	0	33	-1.0	-56.32	289.99	1.77	-54.55
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CC1CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004790799	0	30	-1.0	-54.76	270.38	1.28	-53.48
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004790800	0	30	-1.0	-58.61	284.81	1.10	-57.51
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790801	0	32	-1.0	-50.62	295.03	0.68	-49.94
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CSC=CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790803	0	25	-1.0	-53.75	258.88	0.28	-53.47
CCC1CCC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)O1	REAL250004790804	0	34	-1.0	-57.85	301.51	1.43	-56.42
CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCC1	REAL250004790805	0	36	-1.0	-54.12	298.92	3.07	-51.05
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1F	REAL250004790806	0	30	-1.0	-62.80	285.72	2.46	-60.34
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790807	0	32	-1.0	-59.63	290.71	1.18	-58.45
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CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790809	0	30	-1.0	-53.97	270.36	1.31	-52.66
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)N=C1	REAL250004790810	0	29	-1.0	-60.25	278.15	0.52	-59.73
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)O1	REAL250004790811	0	30	-1.0	-56.12	285.91	1.31	-54.81
CCCC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C(C)C	REAL250004790812	0	38	-1.0	-53.34	314.92	3.04	-50.30
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790813	0	34	-1.0	-58.56	305.46	3.11	-55.45
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790814	0	30	-1.0	-61.09	285.88	-0.42	-61.51
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790815	0	38	-1.0	-53.08	320.97	3.45	-49.63
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COCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790817	0	33	-1.0	-51.51	295.26	-0.23	-51.74
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CSC(C)CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790819	0	30	-1.0	-54.90	283.78	1.15	-53.75
COCCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004790820	0	34	-1.0	-54.83	309.80	0.40	-54.43
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)N=N1	REAL250004790821	0	32	-1.0	-57.18	303.29	-0.41	-57.59
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790822	0	30	-1.0	-51.15	283.29	2.46	-48.69
CCC(SC)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790823	0	30	-1.0	-51.41	286.60	1.15	-50.26
CC1(OCC(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004790824	0	34	-1.0	-56.79	300.42	1.39	-55.40
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CCCCO1	REAL250004790825	0	31	-1.0	-57.07	277.48	0.64	-56.43
CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004790826	0	31	-1.0	-56.03	277.53	1.90	-54.13
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)O1	REAL250004790827	0	28	-1.0	-51.98	281.92	-3.47	-55.45
CCC(C)OCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790828	0	33	-1.0	-55.95	298.84	1.13	-54.82
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790829	0	30	-1.0	-53.99	270.35	1.31	-52.68
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CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)COC1	REAL250004790832	0	28	-1.0	-50.65	260.47	-1.50	-52.15
CC1CCCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790833	0	33	-1.0	-54.88	287.22	1.85	-53.03
COCCCOCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790834	0	34	-1.0	-56.84	312.98	-0.54	-57.38
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790835	0	33	-1.0	-56.14	292.11	0.72	-55.42
COCCCC(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790836	0	36	-1.0	-52.68	317.07	0.49	-52.19
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CC(=O)N1	REAL250004790837	0	30	-1.0	-61.16	287.29	-0.76	-61.92
CSC(C)CCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790838	0	33	-1.0	-53.75	305.70	1.91	-51.84
C#CCCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790839	0	31	-1.0	-52.53	293.51	2.22	-50.31
COCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004790840	0	31	-1.0	-57.71	284.31	0.58	-57.13
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C(C)=N1	REAL250004790841	0	31	-1.0	-50.04	289.07	0.32	-49.72
CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)OC=N1	REAL250004790842	0	26	-1.0	-54.29	255.97	-3.05	-57.34
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)O1	REAL250004790843	0	29	-1.0	-54.96	277.95	-2.31	-57.27
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790844	0	33	-1.0	-57.80	304.88	0.75	-57.05
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790845	0	23	-1.0	-46.51	255.06	0.54	-45.97
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COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790847	0	31	-1.0	-50.09	293.28	-2.64	-52.73
CC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)=C1CCCC1	REAL250004790848	0	34	-1.0	-57.37	296.56	2.72	-54.65
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C#CCOCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790851	0	29	-1.0	-51.64	284.54	-0.05	-51.69
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790852	0	38	-1.0	-53.27	309.89	2.31	-50.96
CC1CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCO1	REAL250004790853	0	34	-1.0	-53.07	291.54	0.12	-52.95
CC1CCC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004790854	0	33	-1.0	-54.42	286.89	1.86	-52.56
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CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790857	0	35	-1.0	-55.20	293.82	1.54	-53.66
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COC(=O)C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004790860	0	30	-1.0	-52.59	286.28	1.10	-51.49
CC#CCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790861	0	31	-1.0	-55.03	293.83	2.39	-52.64
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCOC1	REAL250004790862	0	31	-1.0	-51.22	276.70	-0.83	-52.05
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1C=CCCC1	REAL250004790863	0	31	-1.0	-54.03	276.86	1.81	-52.22
O=C(CN1CCOCC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790864	0	33	-1.0	-52.65	289.72	-2.68	-55.33
COC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004790865	0	31	-1.0	-53.82	278.30	-0.42	-54.24
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CO1	REAL250004790866	0	28	-1.0	-59.46	281.75	-3.49	-62.95
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790867	0	27	-1.0	-50.57	261.91	-2.95	-53.52
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790868	0	26	-1.0	-49.91	262.95	-0.10	-50.01
CCC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=NN1C	REAL250004790869	0	33	-1.0	-64.16	306.08	0.65	-63.51
CN1CCOCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790870	0	33	-1.0	-52.87	289.84	-2.96	-55.83
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCOC1	REAL250004790871	0	34	-1.0	-56.67	291.48	0.01	-56.66
C#CCCCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790872	0	34	-1.0	-54.17	315.00	3.00	-51.17
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004790873	0	36	-1.0	-54.27	307.47	2.39	-51.88
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=N1	REAL250004790874	0	33	-1.0	-55.77	308.28	1.10	-54.67
COC(C)CCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790875	0	33	-1.0	-53.72	297.94	-0.02	-53.74
C[C@H](C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1=CC=CC=C1	REAL250004790876	0	33	-1.0	-54.73	300.17	2.86	-51.87
C[C@@H](C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1=CC=CC=C1	REAL250004790877	0	33	-1.0	-54.47	300.16	2.87	-51.60
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790878	0	35	-1.0	-52.80	295.81	1.82	-50.98
CC(C)OCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790879	0	36	-1.0	-54.28	320.53	0.92	-53.36
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790880	0	31	-1.0	-53.89	282.79	-0.66	-54.55
C=CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004790881	0	34	-1.0	-53.92	297.77	3.10	-50.82
COC1(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004790882	0	34	-1.0	-55.96	298.02	1.13	-54.83
CC1OCCCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790883	0	34	-1.0	-56.16	289.61	0.90	-55.26
C#CCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790884	0	28	-1.0	-53.90	272.01	1.43	-52.47
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CC1(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004790886	0	30	-1.0	-52.64	274.16	1.37	-51.27
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CCC(C)CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790888	0	32	-1.0	-52.36	279.68	1.37	-50.99
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCCC1	REAL250004790889	0	36	-1.0	-54.87	298.75	2.21	-52.66
CCN1C=C(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=N1	REAL250004790890	0	33	-1.0	-56.13	307.59	1.01	-55.12
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=N1	REAL250004790891	0	33	-1.0	-56.43	305.43	0.85	-55.58
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CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004790893	0	31	-1.0	-54.59	291.14	-0.76	-55.35
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CO1	REAL250004790894	0	27	-1.0	-57.78	265.51	0.50	-57.28
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CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790896	0	36	-1.0	-54.42	306.41	2.48	-51.94
CC1CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CO1	REAL250004790897	0	31	-1.0	-50.81	278.59	-0.52	-51.33
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790898	0	29	-1.0	-50.61	265.71	0.73	-49.88
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790899	0	30	-1.0	-52.79	281.60	0.78	-52.01
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COC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C(C)C	REAL250004790903	0	33	-1.0	-55.60	289.35	1.06	-54.54
CN1CCC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1=O	REAL250004790904	0	31	-1.0	-57.25	285.89	-0.76	-58.01
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790905	0	36	-1.0	-55.13	301.92	2.23	-52.90
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CNC(=O)C1	REAL250004790906	0	31	-1.0	-57.11	283.08	-2.52	-59.63
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CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790911	0	31	-1.0	-61.77	289.43	0.83	-60.94
CC1CCCC1CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790912	0	36	-1.0	-53.76	307.31	2.56	-51.20
CC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1=CC=CC=C1	REAL250004790913	0	33	-1.0	-54.72	300.18	2.86	-51.86
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CC1CC(C)C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)O1	REAL250004790919	0	34	-1.0	-57.48	300.64	1.21	-56.27
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790920	0	38	-1.0	-55.43	315.32	2.30	-53.13
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CCCCC(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790922	0	35	-1.0	-53.39	304.90	2.20	-51.19
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790923	0	26	-1.0	-48.86	254.81	-1.48	-50.34
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COC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790925	0	33	-1.0	-55.76	285.78	0.47	-55.29
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CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=C(C#N)O1	REAL250004790927	0	28	-1.0	-48.06	282.31	0.97	-47.09
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790928	0	30	-1.0	-44.80	275.71	0.78	-44.02
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790929	0	33	-1.0	-52.82	286.69	-0.35	-53.17
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CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1=NOC=C1)[NH+](C)C	REAL250004790931	0	38	0.0	-45.50	303.20	1.58	-43.92
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1=NOC=C1)N(C)C	REAL250004790931	1	37	-1.0	-54.45	309.44	0.16	-54.29
CCC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=CO1	REAL250004790932	0	30	-1.0	-56.72	283.07	1.21	-55.51
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CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=CN1C	REAL250004790935	0	31	-1.0	-62.64	286.06	1.75	-60.89
CC1COCCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790936	0	34	-1.0	-53.62	293.06	0.02	-53.60
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=NS1	REAL250004790937	0	26	-1.0	-58.24	267.80	-0.07	-58.31
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=CO1	REAL250004790938	0	33	-1.0	-57.44	303.08	1.83	-55.61
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004790939	0	32	-1.0	-54.97	298.77	1.40	-53.57
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CSC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004790941	0	31	-1.0	-52.87	291.69	1.79	-51.08
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)O1	REAL250004790942	0	29	-1.0	-51.39	289.25	0.34	-51.05
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O=C(CCC(F)F)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790944	0	26	-1.0	-51.60	257.39	0.40	-51.20
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790945	0	30	-1.0	-53.95	273.27	1.53	-52.42
O=C(CC1OCCCO1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790946	0	32	-1.0	-54.98	288.55	-0.30	-55.28
O=C(CC1OCCO1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790947	0	29	-1.0	-55.50	270.36	-1.20	-56.70
COC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250004790948	0	31	-1.0	-54.88	286.03	1.04	-53.84
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CC=N1	REAL250004790949	0	29	-1.0	-53.86	277.63	0.60	-53.26
CC(C)(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C(F)F	REAL250004790950	0	29	-1.0	-50.26	273.28	0.75	-49.51
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1C#N	REAL250004790951	0	28	-1.0	-55.10	283.63	-0.45	-55.55
COC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCC1	REAL250004790952	0	34	-1.0	-54.29	294.81	0.19	-54.10
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004790953	0	32	-1.0	-61.48	301.92	2.59	-58.89
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790954	0	36	-1.0	-55.03	313.45	1.37	-53.66
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=N1	REAL250004790955	0	29	-1.0	-52.97	283.73	-3.51	-56.48
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CSC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004790958	0	28	-1.0	-53.79	278.27	1.23	-52.56
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790959	0	35	-1.0	-52.69	302.02	2.09	-50.60
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CCC1OCCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790961	0	34	-1.0	-52.88	298.71	0.27	-52.61
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790962	0	31	-1.0	-54.87	287.60	-0.28	-55.15
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004790963	0	33	-1.0	-54.21	285.04	1.64	-52.57
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CS1	REAL250004790964	0	27	-1.0	-57.36	273.89	1.45	-55.91
CC1=COC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1C	REAL250004790965	0	30	-1.0	-57.71	282.55	0.99	-56.72
O=C(COC(F)F)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790966	0	24	-1.0	-53.07	247.55	-1.02	-54.09
COCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004790967	0	34	-1.0	-57.58	299.76	0.79	-56.79
CCCC1=NC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CO1	REAL250004790968	0	32	-1.0	-57.15	303.08	-1.54	-58.69
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=N1	REAL250004790969	0	26	-1.0	-55.55	259.61	-2.20	-57.75
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790970	0	30	-1.0	-58.28	287.46	1.11	-57.17
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)OC=C1	REAL250004790971	0	33	-1.0	-58.79	302.08	1.64	-57.15
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790972	0	33	-1.0	-51.53	303.44	1.62	-49.91
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC=CCC1	REAL250004790973	0	34	-1.0	-54.49	292.07	2.14	-52.35
CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=CS1	REAL250004790974	0	27	-1.0	-55.74	268.97	1.35	-54.39
CN1N=CC(CCC(=O)[N-]S(=O)(=O)CC2=NOC=C2)=N1	REAL250004790975	0	32	-1.0	-54.08	301.50	-0.68	-54.76
O=C(CC1CCC2CC21)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790976	0	34	-1.0	-53.15	294.84	2.65	-50.50
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790977	0	31	-1.0	-50.87	294.27	1.17	-49.70
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790978	0	30	-1.0	-54.88	276.53	1.59	-53.29
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC1(F)F	REAL250004790979	0	24	-1.0	-51.85	246.74	0.31	-51.54
CC(C)(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CCC1	REAL250004790980	0	36	-1.0	-55.33	302.40	2.25	-53.08
O=C(CSC(F)F)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790981	0	24	-1.0	-51.44	259.44	0.20	-51.24
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790982	0	36	-1.0	-55.02	315.46	2.89	-52.13
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790983	0	32	-1.0	-52.02	291.26	-0.03	-52.05
CC(C)CCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790984	0	35	-1.0	-52.70	305.29	2.20	-50.50
N#CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CS1	REAL250004790985	0	25	-1.0	-52.89	272.66	1.17	-51.72
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1=NSC=C1	REAL250004790986	0	23	-1.0	-57.55	245.85	-0.88	-58.43
CCC1CCCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790987	0	36	-1.0	-55.24	308.07	2.55	-52.69
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790988	0	29	-1.0	-57.83	283.81	0.83	-57.00
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790989	0	30	-1.0	-54.42	274.24	1.39	-53.03
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CC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790992	0	36	-1.0	-55.30	300.04	2.60	-52.70
CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=C(C#N)N1	REAL250004790993	0	29	-1.0	-53.02	286.34	0.37	-52.65
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CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004790996	0	32	-1.0	-60.11	286.69	1.16	-58.95
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CC1=C(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=NN1C	REAL250004790999	0	33	-1.0	-56.71	304.36	0.58	-56.13
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CCN1N=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=N1	REAL250004791001	0	29	-1.0	-55.54	281.42	-1.36	-56.90
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004791002	0	32	-1.0	-60.28	298.89	-3.66	-63.94
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004791003	0	33	-1.0	-54.12	292.82	1.67	-52.45
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004791004	0	30	-1.0	-54.86	276.53	1.59	-53.27
CC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C(C)(F)F	REAL250004791005	0	29	-1.0	-58.59	271.33	0.79	-57.80
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CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004791116	0	33	-1.0	-53.16	302.24	1.76	-51.40
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CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004791284	0	36	-1.0	-55.31	305.63	2.08	-53.23
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CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004791299	0	31	-1.0	-58.70	285.85	2.59	-56.11
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CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)O1	REAL250004791455	0	26	-1.0	-54.48	259.99	-2.88	-57.36
CC(=O)[N-]S(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL250004791456	0	31	-1.0	-48.30	290.59	1.62	-46.68
CCC(=O)[N-]S(=O)(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL250004791457	0	34	-1.0	-48.49	310.88	2.43	-46.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=C1Cl	REAL250004791458	0	28	-1.0	-52.33	280.42	2.25	-50.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1Cl	REAL250004791459	0	28	-1.0	-49.31	270.90	2.74	-46.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=C1Cl	REAL250004791460	0	33	-1.0	-47.32	298.60	3.33	-43.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=C1Cl	REAL250004791461	0	28	-1.0	-52.33	280.73	2.25	-50.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1Cl	REAL250004791462	0	31	-1.0	-49.11	287.11	3.24	-45.87
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004791463	0	31	-1.0	-50.10	294.95	2.30	-47.80
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004791464	0	31	-1.0	-49.89	289.86	3.27	-46.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1Cl	REAL250004791465	0	31	-1.0	-49.74	292.26	3.42	-46.32
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004791466	0	28	-1.0	-48.65	283.44	2.39	-46.26
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004791467	0	33	-1.0	-48.29	299.04	3.26	-45.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1Cl	REAL250004791468	0	33	-1.0	-48.59	300.81	3.15	-45.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1Cl	REAL250004791469	0	30	-1.0	-47.76	280.92	2.62	-45.14
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004791470	0	33	-1.0	-47.67	303.37	3.50	-44.17
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004791471	0	30	-1.0	-47.40	281.87	2.72	-44.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1Cl	REAL250004791472	0	31	-1.0	-47.99	291.30	3.50	-44.49
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004791473	0	31	-1.0	-50.27	293.32	2.05	-48.22
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004791474	0	31	-1.0	-50.27	293.32	2.05	-48.22
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004791475	0	31	-1.0	-47.25	294.68	3.28	-43.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1Cl	REAL250004791476	0	32	-1.0	-48.16	295.86	3.75	-44.41
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004791477	0	31	-1.0	-49.96	295.05	3.32	-46.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1Cl	REAL250004791478	0	32	-1.0	-51.70	298.41	3.85	-47.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1Cl	REAL250004791479	0	32	-1.0	-51.52	299.55	3.96	-47.56
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004791480	0	31	-1.0	-50.97	290.81	3.32	-47.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1Cl	REAL250004791481	0	31	-1.0	-49.74	290.57	3.42	-46.32
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004791482	0	32	-1.0	-49.14	309.15	4.02	-45.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1Cl	REAL250004791483	0	31	-1.0	-49.68	292.28	3.41	-46.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1Cl	REAL250004791484	0	31	-1.0	-49.72	292.26	3.42	-46.30
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004791485	0	27	-1.0	-47.35	260.38	1.96	-45.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1Cl	REAL250004791486	0	32	-1.0	-50.19	303.33	4.22	-45.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1Cl	REAL250004791487	0	28	-1.0	-47.52	277.56	2.79	-44.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=C1Cl	REAL250004791488	0	30	-1.0	-43.09	286.90	2.74	-40.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=C1Cl	REAL250004791489	0	29	-1.0	-43.90	291.89	3.17	-40.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=C1Cl	REAL250004791490	0	29	-1.0	-56.65	287.87	3.04	-53.61
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1)=C1CC1	REAL250004791491	0	32	-1.0	-51.51	305.27	4.28	-47.23
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004791492	0	30	-1.0	-46.61	288.34	2.76	-43.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=C1Cl	REAL250004791493	0	28	-1.0	-44.88	277.67	2.84	-42.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1Cl	REAL250004791494	0	32	-1.0	-50.21	305.92	4.15	-46.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1Cl	REAL250004791495	0	31	-1.0	-49.68	292.28	3.41	-46.27
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004791496	0	31	-1.0	-50.24	293.31	2.06	-48.18
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004791497	0	30	-1.0	-51.00	293.76	3.90	-47.10
CCCCCCOCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791498	0	39	-1.0	-50.75	336.99	3.35	-47.40
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004791499	0	28	-1.0	-50.12	282.99	-1.81	-51.93
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(Cl)O1	REAL250004791500	0	24	-1.0	-47.10	253.53	0.89	-46.21
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004791501	0	31	-1.0	-54.42	290.06	1.32	-53.10
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)CCCF	REAL250004791502	0	30	-1.0	-47.18	287.81	2.70	-44.48
O=C([N-]S(=O)(=O)CCCF)C1CCOCC1	REAL250004791503	0	31	-1.0	-49.33	269.65	0.11	-49.22
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(F)C(F)=C1	REAL250004791504	0	27	-1.0	-46.78	266.74	2.51	-44.27
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1F	REAL250004791505	0	31	-1.0	-51.90	289.68	1.77	-50.13
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791506	0	30	-1.0	-53.05	285.33	2.65	-50.40
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004791507	0	31	-1.0	-52.34	290.91	2.49	-49.85
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791508	0	28	-1.0	-51.60	274.90	2.78	-48.82
O=C(CC1=CC=CC(F)=C1)[N-]S(=O)(=O)CCCF	REAL250004791509	0	30	-1.0	-48.09	282.84	3.04	-45.05
O=C(CC1CCCCC1)[N-]S(=O)(=O)CCCF	REAL250004791510	0	36	-1.0	-48.68	296.27	3.22	-45.46
O=C(CC1=CC=CC=C1Cl)[N-]S(=O)(=O)CCCF	REAL250004791511	0	30	-1.0	-49.73	290.34	3.40	-46.33
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791512	0	34	-1.0	-52.06	306.76	3.44	-48.62
O=C([N-]S(=O)(=O)CCCF)C1=CC(F)=CC(F)=C1	REAL250004791513	0	27	-1.0	-45.46	266.88	2.52	-42.94
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791514	0	34	-1.0	-53.16	304.75	2.33	-50.83
CN1C=C(C(=O)[N-]S(=O)(=O)CCCF)C2=CC=CC=C21	REAL250004791515	0	34	-1.0	-62.42	308.19	3.99	-58.43
O=C(CN1CCSC1=O)[N-]S(=O)(=O)CCCF	REAL250004791516	0	29	-1.0	-55.77	280.31	0.33	-55.44
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=C(C)S1	REAL250004791517	0	30	-1.0	-51.87	285.22	2.80	-49.07
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791518	0	37	-1.0	-51.26	329.24	4.92	-46.34
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791519	0	33	-1.0	-49.55	297.84	3.65	-45.90
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1F	REAL250004791520	0	30	-1.0	-49.69	280.75	3.10	-46.59
COC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=C1C	REAL250004791521	0	34	-1.0	-53.18	303.58	2.42	-50.76
O=C([N-]S(=O)(=O)CCCF)C1=CC(Cl)=CC=C1F	REAL250004791522	0	27	-1.0	-52.52	275.34	2.95	-49.57
O=C(CCN1CCSC1=O)[N-]S(=O)(=O)CCCF	REAL250004791523	0	32	-1.0	-54.13	301.34	0.71	-53.42
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004791524	0	30	-1.0	-47.76	281.15	-0.89	-48.65
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791525	0	33	-1.0	-50.61	301.02	2.69	-47.92
O=C([N-]S(=O)(=O)CCCF)C1CC2CCC1C2	REAL250004791526	0	34	-1.0	-50.81	282.45	2.82	-47.99
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC=C1Cl	REAL250004791527	0	27	-1.0	-53.06	266.59	2.86	-50.20
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(F)C=C1	REAL250004791528	0	27	-1.0	-47.67	260.45	2.45	-45.22
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(Cl)C=C1	REAL250004791529	0	27	-1.0	-47.87	270.78	2.91	-44.96
O=C(CC1=CC=CS1)[N-]S(=O)(=O)CCCF	REAL250004791530	0	27	-1.0	-47.99	266.66	2.08	-45.91
O=C([N-]S(=O)(=O)CCCF)C1=NC2=CC=CC=C2C=C1	REAL250004791531	0	32	-1.0	-57.22	296.16	2.64	-54.58
O=C([N-]S(=O)(=O)CCCF)C1=CC=C([N+](=O)[O-])C=C1	REAL250004791532	0	29	-1.0	-44.18	282.23	3.06	-41.12
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)SC=C1	REAL250004791533	0	27	-1.0	-50.99	262.14	1.95	-49.04
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004791534	0	27	-1.0	-52.10	267.04	2.11	-49.99
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC(Cl)=C1	REAL250004791535	0	27	-1.0	-51.08	270.78	2.89	-48.19
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)CCCF	REAL250004791536	0	28	-1.0	-51.85	269.00	1.66	-50.19
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791537	0	31	-1.0	-51.71	283.46	1.70	-50.01
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC=C1F	REAL250004791538	0	27	-1.0	-57.77	258.61	2.44	-55.33
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)CCCF	REAL250004791539	0	33	-1.0	-48.45	297.83	3.77	-44.68
O=C([N-]S(=O)(=O)CCCF)C1CCCCC1	REAL250004791540	0	33	-1.0	-49.47	278.60	2.54	-46.93
O=C(CC1=CNC2=CC=CC=C12)[N-]S(=O)(=O)CCCF	REAL250004791541	0	34	-1.0	-54.05	308.34	3.03	-51.02
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791542	0	36	-1.0	-52.69	314.21	4.30	-48.39
O=C([N-]S(=O)(=O)CCCF)C1=CSC=C1	REAL250004791543	0	24	-1.0	-52.09	245.22	1.26	-50.83
O=C(CCC1=CC=C(F)C=C1)[N-]S(=O)(=O)CCCF	REAL250004791544	0	33	-1.0	-46.03	304.25	3.84	-42.19
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C(F)=C1	REAL250004791545	0	31	-1.0	-55.88	288.00	1.75	-54.13
CC1=CC2=NC(C(=O)[N-]S(=O)(=O)CCCF)=CN2C=C1	REAL250004791546	0	33	-1.0	-60.47	304.05	3.36	-57.11
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791547	0	34	-1.0	-55.34	309.12	2.11	-53.23
O=C([N-]S(=O)(=O)CCCF)C1=CC2=C(N1)SC=C2	REAL250004791548	0	28	-1.0	-50.17	277.65	1.21	-48.96
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791549	0	28	-1.0	-51.17	275.20	2.76	-48.41
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)CCCF)C1(C)C	REAL250004791550	0	40	-1.0	-50.10	338.82	4.48	-45.62
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791551	0	36	-1.0	-48.65	319.24	4.44	-44.21
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791552	0	31	-1.0	-55.83	283.53	1.68	-54.15
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791553	0	34	-1.0	-49.38	305.94	2.27	-47.11
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2OCOC2=C1	REAL250004791554	0	30	-1.0	-51.68	280.08	1.06	-50.62
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791555	0	28	-1.0	-47.41	274.86	2.79	-44.62
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791556	0	30	-1.0	-51.92	270.11	3.01	-48.91
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791557	0	33	-1.0	-52.33	291.49	3.67	-48.66
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC(C)=C1	REAL250004791558	0	33	-1.0	-54.44	296.86	3.71	-50.73
O=C(CC1=CC=C(Cl)C=C1)[N-]S(=O)(=O)CCCF	REAL250004791559	0	30	-1.0	-46.17	293.16	3.49	-42.68
O=C(CCC1CCCC1)[N-]S(=O)(=O)CCCF	REAL250004791560	0	36	-1.0	-48.04	303.03	3.39	-44.65
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791561	0	34	-1.0	-51.76	305.32	2.63	-49.13
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC(F)=C1	REAL250004791562	0	27	-1.0	-51.85	260.47	2.45	-49.40
O=C(CC1=CC=C(F)C=C1)[N-]S(=O)(=O)CCCF	REAL250004791563	0	30	-1.0	-46.38	282.84	3.04	-43.34
O=C([N-]S(=O)(=O)CCCF)C1=CC=CS1	REAL250004791564	0	24	-1.0	-51.29	245.24	1.31	-49.98
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(F)C=C1F	REAL250004791565	0	27	-1.0	-51.11	265.00	2.51	-48.60
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCF)C=C1C	REAL250004791566	0	36	-1.0	-50.53	314.85	4.17	-46.36
N#CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791567	0	32	-1.0	-58.69	305.19	3.71	-54.98
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791568	0	36	-1.0	-53.20	318.32	1.76	-51.44
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=NN1C	REAL250004791569	0	30	-1.0	-52.10	274.00	0.53	-51.57
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791570	0	36	-1.0	-48.67	321.38	2.03	-46.64
CC(NC(=O)C(C)(C)C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791571	0	39	-1.0	-46.37	334.38	0.56	-45.81
CC(C)(C)C(=O)NCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791572	0	39	-1.0	-54.86	335.96	0.36	-54.50
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791573	0	33	-1.0	-46.93	300.07	0.79	-46.14
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004791574	0	29	-1.0	-56.02	271.50	1.10	-54.92
O=C([N-]S(=O)(=O)CCCF)C1=C2N=CC=CN2N=C1	REAL250004791575	0	29	-1.0	-65.51	277.76	1.23	-64.28
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791576	0	33	-1.0	-53.00	296.94	3.83	-49.17
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C(C)=C1	REAL250004791577	0	33	-1.0	-52.12	291.48	3.68	-48.44
O=C(CC1=CC=CC=C1F)[N-]S(=O)(=O)CCCF	REAL250004791578	0	30	-1.0	-52.27	281.86	3.00	-49.27
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791579	0	34	-1.0	-52.38	305.43	3.48	-48.90
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791580	0	30	-1.0	-54.10	275.46	3.05	-51.05
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1C	REAL250004791581	0	33	-1.0	-54.66	292.43	3.59	-51.07
O=C(CSC1=CC=NC=C1)[N-]S(=O)(=O)CCCF	REAL250004791582	0	30	-1.0	-47.56	290.08	1.66	-45.90
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791583	0	34	-1.0	-53.08	303.21	3.32	-49.76
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791584	0	34	-1.0	-51.39	305.94	2.27	-49.12
O=C(CCC1CCCCC1)[N-]S(=O)(=O)CCCF	REAL250004791585	0	39	-1.0	-48.08	318.61	3.95	-44.13
O=C(CCCC1=CC=CS1)[N-]S(=O)(=O)CCCF	REAL250004791586	0	33	-1.0	-49.10	309.56	3.65	-45.45
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004791587	0	33	-1.0	-52.80	306.87	3.44	-49.36
O=C([N-]S(=O)(=O)CCCF)C1=CC2=CC=CC=C2OC1	REAL250004791588	0	33	-1.0	-52.26	299.82	2.88	-49.38
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791589	0	33	-1.0	-53.14	305.88	3.38	-49.76
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004791590	0	29	-1.0	-50.15	279.16	0.74	-49.41
O=C(CCN1C(=O)CCC1=O)[N-]S(=O)(=O)CCCF	REAL250004791591	0	33	-1.0	-58.49	303.17	0.42	-58.07
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004791592	0	29	-1.0	-49.60	290.78	1.97	-47.63
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(Cl)C=C1F	REAL250004791593	0	27	-1.0	-51.29	275.33	2.96	-48.33
NC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004791594	0	36	-1.0	-54.76	306.29	-1.24	-56.00
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=C(C)O1	REAL250004791595	0	30	-1.0	-51.92	276.70	1.87	-50.05
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791596	0	34	-1.0	-51.98	303.90	4.01	-47.97
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791597	0	34	-1.0	-52.52	306.76	3.44	-49.08
O=C(COC1=CC=C(F)C=C1)[N-]S(=O)(=O)CCCF	REAL250004791598	0	31	-1.0	-48.92	291.76	2.82	-46.10
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(Cl)S1	REAL250004791599	0	24	-1.0	-46.84	262.26	1.94	-44.90
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791600	0	34	-1.0	-51.67	307.76	4.15	-47.52
CC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004791601	0	37	-1.0	-54.54	312.90	1.31	-53.23
CC1=CC=CC2=NC(C(=O)[N-]S(=O)(=O)CCCF)=CN21	REAL250004791602	0	33	-1.0	-61.13	303.37	3.21	-57.92
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791603	0	33	-1.0	-49.49	293.19	3.45	-46.04
O=C(CN1C=CC=CC1=O)[N-]S(=O)(=O)CCCF	REAL250004791604	0	30	-1.0	-58.58	280.61	1.59	-56.99
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2CCCC2=C1	REAL250004791605	0	34	-1.0	-54.84	299.61	4.29	-50.55
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791606	0	35	-1.0	-46.68	314.96	2.54	-44.14
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791607	0	34	-1.0	-53.13	309.11	2.12	-51.01
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791608	0	31	-1.0	-54.71	288.54	-0.82	-55.53
O=C(CC1=CC=C2CCCC2=C1)[N-]S(=O)(=O)CCCF	REAL250004791609	0	37	-1.0	-50.93	321.95	4.88	-46.05
O=C(CCC1=CC=CC=C1F)[N-]S(=O)(=O)CCCF	REAL250004791610	0	33	-1.0	-51.21	303.39	3.81	-47.40
N#CCSCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791611	0	25	-1.0	-51.39	260.30	1.05	-50.34
O=C([N-]S(=O)(=O)CCCF)C1CCCC2=CC=CC=C21	REAL250004791612	0	37	-1.0	-50.60	310.44	5.18	-45.42
O=C([N-]S(=O)(=O)CCCF)C1=CC2=CC=CC=C2O1	REAL250004791613	0	30	-1.0	-53.21	283.53	2.67	-50.54
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2CCCCC2=C1	REAL250004791614	0	37	-1.0	-54.51	316.76	4.88	-49.63
CC(CC(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004791615	0	36	-1.0	-47.98	311.27	4.18	-43.80
O=C([N-]S(=O)(=O)CCCF)C1=CC2=C(CCC2)S1	REAL250004791616	0	31	-1.0	-53.42	291.13	3.33	-50.09
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)OC2=CC=CC=C21	REAL250004791617	0	33	-1.0	-53.82	301.29	3.31	-50.51
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791618	0	34	-1.0	-51.51	307.76	4.16	-47.35
COC(=O)NCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791619	0	28	-1.0	-44.46	265.92	-2.92	-47.38
CCSCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791620	0	30	-1.0	-45.99	282.62	2.11	-43.88
O=C(CC1=CN2C=CC=CC2=N1)[N-]S(=O)(=O)CCCF	REAL250004791621	0	33	-1.0	-63.79	302.54	3.57	-60.22
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004791622	0	30	-1.0	-52.74	279.87	1.90	-50.84
NC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791623	0	31	-1.0	-64.17	288.56	-0.82	-64.99
CN1CCC(C(=O)[N-]S(=O)(=O)CCCF)CC1=O	REAL250004791624	0	34	-1.0	-48.99	295.13	0.53	-48.46
CN1C=C(C(=O)[N-]S(=O)(=O)CCCF)C=CC1=O	REAL250004791625	0	30	-1.0	-47.10	278.87	1.16	-45.94
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791626	0	34	-1.0	-51.47	301.93	2.25	-49.22
CCC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=NN1C	REAL250004791627	0	33	-1.0	-52.64	296.34	1.26	-51.38
CCCC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=NN1C	REAL250004791628	0	36	-1.0	-53.08	317.83	2.04	-51.04
CCC1=NNC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791629	0	30	-1.0	-47.33	278.57	0.01	-47.32
O=C(CCC1CCCO1)[N-]S(=O)(=O)CCCF	REAL250004791630	0	34	-1.0	-49.91	294.34	1.08	-48.83
O=C([N-]S(=O)(=O)CCCF)C1COCCO1	REAL250004791631	0	29	-1.0	-50.38	261.54	-0.74	-51.12
O=C(CN1C=C([N+](=O)[O-])C=N1)[N-]S(=O)(=O)CCCF	REAL250004791632	0	29	-1.0	-50.01	286.82	1.13	-48.88
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791633	0	29	-1.0	-45.99	270.54	1.67	-44.32
O=C(COC1CCCCC1)[N-]S(=O)(=O)CCCF	REAL250004791634	0	37	-1.0	-51.47	312.89	2.87	-48.60
O=C(CCOCC(F)(F)F)[N-]S(=O)(=O)CCCF	REAL250004791635	0	30	-1.0	-44.34	291.52	0.49	-43.85
CCOCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791636	0	33	-1.0	-49.70	293.45	0.79	-48.91
CC(C)OCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791637	0	33	-1.0	-46.45	292.22	0.77	-45.68
O=C(CCOCC1CCCO1)[N-]S(=O)(=O)CCCF	REAL250004791638	0	38	-1.0	-49.07	329.02	0.48	-48.59
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791639	0	31	-1.0	-54.35	286.67	-0.02	-54.37
CN1C=C(C(=O)[N-]S(=O)(=O)CCCF)C(=O)NC1=O	REAL250004791640	0	30	-1.0	-51.79	282.27	-1.24	-53.03
O=C([N-]S(=O)(=O)CCCF)C1=NOC2=C1CCCC2	REAL250004791641	0	33	-1.0	-55.42	292.71	2.24	-53.18
O=C([N-]S(=O)(=O)CCCF)C1=CC=C([N+](=O)[O-])N1	REAL250004791642	0	27	-1.0	-42.48	271.00	1.61	-40.87
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791643	0	31	-1.0	-49.15	289.01	1.13	-48.02
O=C(COCC1CC1)[N-]S(=O)(=O)CCCF	REAL250004791644	0	31	-1.0	-51.47	282.67	1.79	-49.68
CC(C)(C)C1=NNC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791645	0	36	-1.0	-47.64	317.46	1.15	-46.49
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791646	0	30	-1.0	-53.52	275.46	3.06	-50.46
O=C([N-]S(=O)(=O)CCCF)C1=CC2=CC=CC=C2C=C1	REAL250004791647	0	33	-1.0	-54.71	300.15	4.65	-50.06
O=C(CC1CCCC1)[N-]S(=O)(=O)CCCF	REAL250004791648	0	33	-1.0	-48.73	279.62	2.58	-46.15
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791649	0	34	-1.0	-59.17	303.24	3.70	-55.47
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1C	REAL250004791650	0	33	-1.0	-52.64	286.93	3.55	-49.09
O=C(CC1=CSC=C1)[N-]S(=O)(=O)CCCF	REAL250004791651	0	27	-1.0	-47.60	266.42	1.91	-45.69
CCCCC(CC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791652	0	38	-1.0	-47.98	313.94	4.10	-43.88
N#CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791653	0	31	-1.0	-58.08	296.30	3.55	-54.53
O=C([N-]S(=O)(=O)CCCF)C1(C2=CC=CC=C2)CCC1	REAL250004791654	0	37	-1.0	-50.92	313.80	5.04	-45.88
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC2=CC=CC=C21	REAL250004791655	0	33	-1.0	-57.36	295.51	4.60	-52.76
CCC(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004791656	0	36	-1.0	-50.15	312.92	4.16	-45.99
CCCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791657	0	35	-1.0	-47.76	302.42	3.09	-44.67
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791658	0	34	-1.0	-51.07	309.92	-1.36	-52.43
CC(=O)NCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791659	0	30	-1.0	-55.69	277.21	-1.69	-57.38
O=C(CC1CCCO1)[N-]S(=O)(=O)CCCF	REAL250004791660	0	31	-1.0	-54.02	272.52	1.00	-53.02
COCCSCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791661	0	31	-1.0	-47.87	294.62	0.38	-47.49
O=C(CCCC1CCCCC1)[N-]S(=O)(=O)CCCF	REAL250004791662	0	42	-1.0	-48.21	340.11	4.72	-43.49
CCOC1CC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791663	0	31	-1.0	-47.88	282.51	0.67	-47.21
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791664	0	28	-1.0	-44.65	260.45	0.98	-43.67
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791665	0	31	-1.0	-44.18	279.24	1.66	-42.52
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791666	0	34	-1.0	-45.94	303.39	2.23	-43.71
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791667	0	30	-1.0	-46.65	275.64	-1.49	-48.14
CC(=O)NCCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791668	0	39	-1.0	-52.91	341.71	0.67	-52.24
O=C([N-]S(=O)(=O)CCCF)C1(C2=CC=CC=C2)CC1	REAL250004791669	0	34	-1.0	-50.74	297.56	4.80	-45.94
C=CCSCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791670	0	28	-1.0	-49.20	273.76	1.87	-47.33
CC1=C(C)C(C(=O)[N-]S(=O)(=O)CCCF)=C(C)O1	REAL250004791671	0	33	-1.0	-54.53	301.79	2.53	-52.00
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)N1C	REAL250004791672	0	31	-1.0	-54.76	278.29	2.74	-52.02
CN1C=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791673	0	30	-1.0	-51.86	288.29	2.97	-48.89
CN1C(C(=O)[N-]S(=O)(=O)CCCF)=CC=C1[N+](=O)[O-]	REAL250004791674	0	30	-1.0	-43.18	283.85	3.68	-39.50
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004791675	0	31	-1.0	-53.30	292.05	0.17	-53.13
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791676	0	31	-1.0	-55.34	289.77	3.34	-52.00
N#CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791677	0	34	-1.0	-46.98	318.69	4.17	-42.81
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791678	0	30	-1.0	-48.50	276.49	3.07	-45.43
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2OCCC2=C1	REAL250004791679	0	32	-1.0	-52.36	289.94	2.23	-50.13
O=C([N-]S(=O)(=O)CCCF)C1=CC(C2CC2)=NN1	REAL250004791680	0	31	-1.0	-47.55	287.04	0.78	-46.77
CC(CC(=O)[N-]S(=O)(=O)CCCF)CC(C)(C)C	REAL250004791681	0	41	-1.0	-47.87	322.36	3.50	-44.37
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=C(C)N1C	REAL250004791682	0	34	-1.0	-58.34	298.44	2.85	-55.49
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)CCCF	REAL250004791683	0	30	-1.0	-48.12	278.58	1.89	-46.23
O=C(CCC1=CC=CS1)[N-]S(=O)(=O)CCCF	REAL250004791684	0	30	-1.0	-47.53	288.06	2.87	-44.66
CSC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791685	0	31	-1.0	-50.98	294.11	3.39	-47.59
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791686	0	29	-1.0	-47.56	275.22	1.15	-46.41
O=C(COCC1=CC=CC=C1)[N-]S(=O)(=O)CCCF	REAL250004791687	0	34	-1.0	-52.64	310.91	3.25	-49.39
O=C(COC1CCCC1)[N-]S(=O)(=O)CCCF	REAL250004791688	0	34	-1.0	-51.60	295.94	2.26	-49.34
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791689	0	33	-1.0	-46.34	295.94	-0.68	-47.02
CC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791690	0	30	-1.0	-50.54	296.28	0.95	-49.59
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)CCCF	REAL250004791691	0	30	-1.0	-47.59	278.82	0.95	-46.64
CN(CC(=O)[N-]S(=O)(=O)CCCF)S(C)(=O)=O	REAL250004791692	0	31	-1.0	-44.92	290.79	-2.52	-47.44
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791693	0	30	-1.0	-56.52	274.01	0.05	-56.47
O=C(CCCNC(=O)C1CC1)[N-]S(=O)(=O)CCCF	REAL250004791694	0	37	-1.0	-49.70	329.53	0.69	-49.01
CC(C)SCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791695	0	30	-1.0	-49.73	279.22	1.94	-47.79
CCCCSCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791696	0	33	-1.0	-48.92	303.94	2.89	-46.03
O=C([N-]S(=O)(=O)CCCF)C1=CC(F)=CC=C1F	REAL250004791697	0	27	-1.0	-52.56	265.02	2.51	-50.05
CC1=CC(OCC(=O)[N-]S(=O)(=O)CCCF)=NO1	REAL250004791698	0	30	-1.0	-53.13	285.18	-0.29	-53.42
COC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791699	0	31	-1.0	-54.73	287.78	2.85	-51.88
O=C(CCN1C=CC=CC1=O)[N-]S(=O)(=O)CCCF	REAL250004791700	0	33	-1.0	-56.68	301.64	2.04	-54.64
NC(=O)NCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791701	0	35	-1.0	-55.89	313.15	-2.91	-58.80
CC(C)(C)SCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791702	0	33	-1.0	-50.14	295.82	2.42	-47.72
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791703	0	32	-1.0	-49.01	293.56	1.74	-47.27
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791704	0	36	-1.0	-45.62	313.82	-0.28	-45.90
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791705	0	32	-1.0	-48.05	296.64	1.89	-46.16
O=C([N-]S(=O)(=O)CCCF)C1CC(=O)N(C2CC2)C1	REAL250004791706	0	35	-1.0	-51.50	305.51	1.50	-50.00
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791707	0	35	-1.0	-48.45	316.87	2.52	-45.93
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC2=CNN=C21	REAL250004791708	0	30	-1.0	-70.17	280.70	1.17	-69.00
O=C([N-]S(=O)(=O)CCCF)C1=C2NN=CC2=CC=C1	REAL250004791708	1	30	-1.0	-56.34	278.48	1.16	-55.18
O=C([N-]S(=O)(=O)CCCF)C1CC1(Cl)Cl	REAL250004791709	0	24	-1.0	-44.67	259.95	1.79	-42.88
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004791710	0	31	-1.0	-53.14	303.11	2.34	-50.80
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004791711	0	30	-1.0	-51.96	288.56	2.90	-49.06
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1C	REAL250004791712	0	37	-1.0	-58.24	320.18	3.73	-54.51
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791713	0	34	-1.0	-58.92	302.78	3.45	-55.47
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC=C1[N+](=O)[O-]	REAL250004791714	0	29	-1.0	-63.06	278.27	3.84	-59.22
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC([N+](=O)[O-])=C1	REAL250004791715	0	29	-1.0	-53.15	282.25	3.05	-50.10
CCCCCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791716	0	41	-1.0	-47.97	345.41	4.66	-43.31
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791717	0	31	-1.0	-58.61	281.38	2.78	-55.83
CCCCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791718	0	38	-1.0	-47.75	323.91	3.88	-43.87
CCCCCCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791719	0	44	-1.0	-48.05	366.91	5.44	-42.61
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004791720	0	36	-1.0	-50.87	309.05	3.88	-46.99
COC(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004791721	0	34	-1.0	-53.11	308.77	3.01	-50.10
O=C(CCCC1=CC=CC=C1)[N-]S(=O)(=O)CCCF	REAL250004791722	0	36	-1.0	-49.52	319.32	4.56	-44.96
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791723	0	33	-1.0	-47.37	297.40	0.55	-46.82
O=C([N-]S(=O)(=O)CCCF)C1=CN2C=CC=CC2=N1	REAL250004791724	0	30	-1.0	-60.89	282.79	2.70	-58.19
CCCSCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791725	0	30	-1.0	-49.16	282.45	2.11	-47.05
COC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=N1	REAL250004791726	0	30	-1.0	-50.84	281.41	-0.90	-51.74
O=C([N-]S(=O)(=O)CCCF)C1=CC=NC(Cl)=C1	REAL250004791727	0	26	-1.0	-47.12	266.09	1.04	-46.08
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CN1	REAL250004791728	0	29	-1.0	-62.94	277.59	-3.11	-66.05
O=C(CN1C=CC([N+](=O)[O-])=N1)[N-]S(=O)(=O)CCCF	REAL250004791729	0	29	-1.0	-58.11	287.10	2.09	-56.02
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC2=C1OCO2	REAL250004791730	0	30	-1.0	-58.52	279.42	1.64	-56.88
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)CCCF	REAL250004791731	0	35	-1.0	-50.08	296.78	3.85	-46.23
O=C(CCN1C=C(Cl)C=N1)[N-]S(=O)(=O)CCCF	REAL250004791732	0	30	-1.0	-44.70	295.89	1.45	-43.25
CC(=CC(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004791733	0	34	-1.0	-49.73	306.39	4.23	-45.50
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791734	0	30	-1.0	-49.37	274.93	1.12	-48.25
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791735	0	34	-1.0	-55.74	305.39	2.61	-53.13
CN1C=C(CCC(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004791736	0	33	-1.0	-50.19	300.65	1.56	-48.63
O=C([N-]S(=O)(=O)CCCF)C1=C(Cl)N=CS1	REAL250004791737	0	23	-1.0	-50.41	254.14	-0.13	-50.54
CC(C)(C)CC(=O)NCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791738	0	39	-1.0	-44.44	328.58	0.36	-44.08
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCCF)SC=C1	REAL250004791739	0	33	-1.0	-51.76	301.84	3.22	-48.54
CCCCSC(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791740	0	36	-1.0	-50.08	322.40	3.46	-46.62
O=C(CN1C=CC2=CC=CC=C21)[N-]S(=O)(=O)CCCF	REAL250004791741	0	34	-1.0	-51.66	309.60	4.45	-47.21
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)CCCF)=CC2=C1	REAL250004791742	0	33	-1.0	-52.77	304.91	3.34	-49.43
CN1C(C(=O)[N-]S(=O)(=O)CCCF)=CC2=CC=CC=C21	REAL250004791743	0	34	-1.0	-52.94	304.60	4.35	-48.59
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)CCCF	REAL250004791744	0	29	-1.0	-48.34	282.62	0.89	-47.45
CC(C)CCSCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791745	0	36	-1.0	-48.85	321.51	3.40	-45.45
CCOC(CC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791746	0	33	-1.0	-50.62	292.25	1.77	-48.85
CC(C)COC(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791747	0	36	-1.0	-51.99	312.82	2.39	-49.60
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791748	0	33	-1.0	-49.31	289.09	2.79	-46.52
O=C(CC1=CC2=CC=CC=C2O1)[N-]S(=O)(=O)CCCF	REAL250004791749	0	33	-1.0	-53.73	304.32	3.50	-50.23
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004791750	0	30	-1.0	-48.93	288.54	2.88	-46.05
CCC1=C(C(=O)[N-]S(=O)(=O)CCCF)SC=C1	REAL250004791751	0	30	-1.0	-51.06	282.62	2.67	-48.39
NC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791752	0	28	-1.0	-60.89	281.07	-1.92	-62.81
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791753	0	26	-1.0	-63.80	257.95	-2.91	-66.71
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC2=C1CCC2	REAL250004791754	0	34	-1.0	-55.26	296.55	4.24	-51.02
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791755	0	36	-1.0	-54.29	318.06	1.95	-52.34
CCC1=NC(CC(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004791756	0	32	-1.0	-54.61	303.35	1.59	-53.02
CC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)CCCF)CC2)=C1	REAL250004791757	0	37	-1.0	-51.18	318.99	5.47	-45.71
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791758	0	34	-1.0	-52.07	302.65	2.52	-49.55
CC(CC(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250004791759	0	33	-1.0	-47.62	284.31	2.77	-44.85
CC1CCCCC1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791760	0	39	-1.0	-48.91	313.26	3.69	-45.22
COCC1=NC(C(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004791761	0	30	-1.0	-55.56	295.37	-1.04	-56.60
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)CCCF	REAL250004791762	0	37	-1.0	-47.41	315.85	4.24	-43.17
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004791763	0	29	-1.0	-50.41	283.63	0.91	-49.50
C=CCCOCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791764	0	31	-1.0	-50.54	285.31	1.57	-48.97
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C(=O)N1	REAL250004791765	0	30	-1.0	-65.20	278.25	0.22	-64.98
COCCOCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791766	0	34	-1.0	-48.09	305.57	-0.71	-48.80
O=C([N-]S(=O)(=O)CCCF)C1CNC(=O)C1	REAL250004791767	0	28	-1.0	-45.24	256.96	-2.45	-47.69
CCCCOC(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791768	0	36	-1.0	-51.52	314.22	2.48	-49.04
CC(C)CCOCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791769	0	36	-1.0	-50.64	311.56	2.30	-48.34
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791770	0	39	-1.0	-51.50	331.79	3.00	-48.50
COCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791771	0	33	-1.0	-47.44	293.09	0.60	-46.84
CC(OCC1CCCO1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791772	0	38	-1.0	-57.96	328.30	1.39	-56.57
O=C([N-]S(=O)(=O)CCCF)C1=CSC(C2CC2)=N1	REAL250004791773	0	30	-1.0	-55.27	291.56	1.44	-53.83
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791774	0	34	-1.0	-51.45	305.53	2.26	-49.19
CC1=C2OC(C(=O)[N-]S(=O)(=O)CCCF)=CC2=CC=C1	REAL250004791775	0	33	-1.0	-53.67	304.95	3.33	-50.34
CN1N=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1C1CC1	REAL250004791776	0	34	-1.0	-52.57	302.05	1.90	-50.67
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2COCC2=C1	REAL250004791777	0	32	-1.0	-52.29	290.04	1.68	-50.61
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004791778	0	26	-1.0	-50.75	262.15	0.16	-50.59
O=C(C=CC1=CSC=N1)[N-]S(=O)(=O)CCCF	REAL250004791779	0	27	-1.0	-53.83	272.78	0.67	-53.16
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004791780	0	32	-1.0	-49.96	300.64	1.49	-48.47
CC(CC(=O)[N-]S(=O)(=O)CCCF)C1CCCCC1	REAL250004791781	0	42	-1.0	-47.73	331.12	4.32	-43.41
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004791782	0	30	-1.0	-47.47	285.96	-2.55	-50.02
O=C([N-]S(=O)(=O)CCCF)C1(C(F)(F)F)CC1	REAL250004791783	0	27	-1.0	-45.85	262.04	2.07	-43.78
CN1C=C(CC(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004791784	0	30	-1.0	-51.39	279.25	0.76	-50.63
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791785	0	33	-1.0	-49.91	296.74	1.97	-47.94
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791786	0	33	-1.0	-49.77	297.84	3.64	-46.13
O=C([N-]S(=O)(=O)CCCF)C1CCCCCC1	REAL250004791787	0	36	-1.0	-49.28	289.38	2.94	-46.34
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791788	0	31	-1.0	-46.00	297.29	3.36	-42.64
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC(F)=C1F	REAL250004791789	0	27	-1.0	-56.89	264.91	2.51	-54.38
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCOCC1	REAL250004791790	0	34	-1.0	-48.21	283.44	0.50	-47.71
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CCCF)=C1C	REAL250004791791	0	36	-1.0	-54.27	321.06	1.92	-52.35
CC1CCCC(CC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004791792	0	39	-1.0	-48.67	310.08	3.60	-45.07
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(C(F)F)C=C1	REAL250004791793	0	30	-1.0	-50.98	286.21	3.26	-47.72
CC(C)C1=NC(C(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004791794	0	32	-1.0	-54.80	302.84	1.24	-53.56
O=C(CC1=CC=CC(Cl)=C1)[N-]S(=O)(=O)CCCF	REAL250004791795	0	30	-1.0	-47.56	293.16	3.48	-44.08
CCCC(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791796	0	35	-1.0	-47.46	294.37	2.74	-44.72
CC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004791797	0	37	-1.0	-51.37	323.05	4.66	-46.71
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791798	0	35	-1.0	-49.35	305.42	2.10	-47.25
CCSC(C(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004791799	0	36	-1.0	-50.78	313.64	3.33	-47.45
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791800	0	38	-1.0	-47.84	311.67	3.26	-44.58
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791801	0	44	-1.0	-47.47	358.87	5.08	-42.39
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791802	0	30	-1.0	-57.60	280.01	3.11	-54.49
O=C(CCN1CCCC1=O)[N-]S(=O)(=O)CCCF	REAL250004791803	0	34	-1.0	-55.24	302.50	1.05	-54.19
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791804	0	36	-1.0	-50.15	314.61	4.13	-46.02
O=C([N-]S(=O)(=O)CCCF)C1CCCOC1	REAL250004791805	0	31	-1.0	-47.26	269.60	0.15	-47.11
CN1N=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1C(F)F	REAL250004791806	0	30	-1.0	-50.45	280.90	0.67	-49.78
O=C([N-]S(=O)(=O)CCCF)C1=CSC=N1	REAL250004791807	0	23	-1.0	-54.25	239.76	-0.80	-55.05
CC(C)CCC(=O)NCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791808	0	39	-1.0	-45.00	335.95	0.54	-44.46
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)CCCF	REAL250004791809	0	37	-1.0	-49.93	301.28	3.52	-46.41
O=C([N-]S(=O)(=O)CCCF)C1=C(C2CC2)C=CS1	REAL250004791810	0	31	-1.0	-53.22	290.85	3.37	-49.85
O=C(CCCN1C=CC=N1)[N-]S(=O)(=O)CCCF	REAL250004791811	0	33	-1.0	-55.32	300.32	1.75	-53.57
CCOCCOC(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791812	0	37	-1.0	-54.17	326.70	1.13	-53.04
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)N=CO1	REAL250004791813	0	26	-1.0	-52.91	250.88	-2.38	-55.29
COC1=C(C(=O)[N-]S(=O)(=O)CCCF)SC=C1	REAL250004791814	0	28	-1.0	-59.53	273.44	1.51	-58.02
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791815	0	36	-1.0	-50.33	314.78	4.16	-46.17
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1Cl	REAL250004791816	0	30	-1.0	-49.88	289.48	3.48	-46.40
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004791817	0	33	-1.0	-50.49	278.81	2.38	-48.11
CN1C=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C1=O	REAL250004791818	0	30	-1.0	-67.74	277.01	1.52	-66.22
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC(C(F)F)=C1	REAL250004791819	0	30	-1.0	-59.03	288.21	3.32	-55.71
O=C([N-]S(=O)(=O)CCCF)C1CCC2=CC=CC=C21	REAL250004791820	0	34	-1.0	-50.30	298.74	4.03	-46.27
COC(=O)NCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791821	0	31	-1.0	-51.27	288.05	-2.29	-53.56
CC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004791822	0	37	-1.0	-55.51	314.09	1.34	-54.17
O=C(CN1N=CC2=CC=CC=C21)[N-]S(=O)(=O)CCCF	REAL250004791823	0	33	-1.0	-55.99	305.12	2.58	-53.41
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791824	0	36	-1.0	-48.62	313.21	4.25	-44.37
COC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791825	0	37	-1.0	-54.94	329.47	1.10	-53.84
COC(=O)NCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791826	0	34	-1.0	-48.66	309.55	-1.50	-50.16
CSC1=C(C(=O)[N-]S(=O)(=O)CCCF)SC=C1	REAL250004791827	0	28	-1.0	-55.25	282.51	2.30	-52.95
O=C(CC1=CCCCC1)[N-]S(=O)(=O)CCCF	REAL250004791828	0	34	-1.0	-49.07	292.32	3.19	-45.88
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791829	0	38	-1.0	-48.26	314.65	3.22	-45.04
CCC(CC(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004791830	0	38	-1.0	-48.18	304.62	2.94	-45.24
O=C([N-]S(=O)(=O)CCCF)C1=CN=C(C2CC2)S1	REAL250004791831	0	30	-1.0	-50.56	293.31	1.86	-48.70
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=C1F	REAL250004791832	0	30	-1.0	-48.26	280.74	3.09	-45.17
COC1=C(C(=O)[N-]S(=O)(=O)CCCF)C(C)=NN1C	REAL250004791833	0	34	-1.0	-55.15	313.65	-0.59	-55.74
O=C(COCC1CCCO1)[N-]S(=O)(=O)CCCF	REAL250004791834	0	35	-1.0	-56.29	308.07	0.68	-55.61
O=C([N-]S(=O)(=O)CCCF)C1=COC2=CC=CC=C12	REAL250004791835	0	30	-1.0	-56.47	282.17	2.62	-53.85
O=C([N-]S(=O)(=O)CCCF)C1COC2=CC=CC=C21	REAL250004791836	0	32	-1.0	-49.61	288.26	1.94	-47.67
COC(=O)N[C@H](C(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004791837	0	37	-1.0	-45.12	320.25	0.00	-45.12
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)CCCF	REAL250004791838	0	35	-1.0	-50.72	304.48	1.49	-49.23
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791839	0	32	-1.0	-62.34	301.56	-1.69	-64.03
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791840	0	30	-1.0	-53.33	276.59	0.65	-52.68
CSC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004791841	0	28	-1.0	-50.31	279.85	1.47	-48.84
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791842	0	36	-1.0	-48.92	314.19	4.23	-44.69
CCN1C=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004791843	0	30	-1.0	-51.73	279.99	0.95	-50.78
COC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004791844	0	29	-1.0	-45.51	276.06	-2.93	-48.44
CCCCOCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791845	0	33	-1.0	-50.69	293.99	1.79	-48.90
O=C(CC1=CC=C(Cl)N=C1)[N-]S(=O)(=O)CCCF	REAL250004791846	0	29	-1.0	-46.69	288.14	1.61	-45.08
O=C([N-]S(=O)(=O)CCCF)C1=CN2C=NN=C2C=C1	REAL250004791847	0	29	-1.0	-46.10	275.06	3.67	-42.43
CNC(=O)C1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004791848	0	34	-1.0	-49.20	297.04	-0.03	-49.23
CC1CCCCC1OCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791849	0	40	-1.0	-52.91	330.61	3.62	-49.29
CC(C)NC(=O)CCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791850	0	39	-1.0	-59.21	339.64	0.73	-58.48
O=C(CC1CCOCC1)[N-]S(=O)(=O)CCCF	REAL250004791851	0	34	-1.0	-47.36	287.33	0.82	-46.54
COC(=O)NC(C(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004791852	0	37	-1.0	-44.79	314.80	-0.29	-45.08
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)CCCF	REAL250004791853	0	29	-1.0	-49.84	282.13	0.80	-49.04
CSCC(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791854	0	30	-1.0	-46.32	279.57	1.78	-44.54
CC(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1F	REAL250004791855	0	33	-1.0	-49.69	298.40	3.50	-46.19
O=C([N-]S(=O)(=O)CCCF)C1=NC=CC2=CC=CC=C21	REAL250004791856	0	32	-1.0	-57.65	290.75	2.67	-54.98
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791857	0	36	-1.0	-58.94	319.02	-0.07	-59.01
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C(C)=C1	REAL250004791858	0	34	-1.0	-50.81	299.48	2.32	-48.49
O=C([N-]S(=O)(=O)CCCF)C1CC2=CC=CC=C21	REAL250004791859	0	31	-1.0	-50.79	281.49	3.52	-47.27
CC1CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004791860	0	36	-1.0	-49.82	299.44	3.13	-46.69
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCCF)N=CO1	REAL250004791861	0	32	-1.0	-53.91	290.79	-1.01	-54.92
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791862	0	36	-1.0	-50.41	321.36	2.11	-48.30
CC1=NC(CCC(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004791863	0	32	-1.0	-50.24	304.08	1.50	-48.74
CC(=CC(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1C	REAL250004791864	0	37	-1.0	-49.93	323.90	4.79	-45.14
O=C(COC1CCOCC1)[N-]S(=O)(=O)CCCF	REAL250004791865	0	35	-1.0	-52.24	304.09	0.48	-51.76
CCCCC(CC)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791866	0	41	-1.0	-48.64	333.90	4.13	-44.51
O=C(CC1CCC2=CC=CC=C21)[N-]S(=O)(=O)CCCF	REAL250004791867	0	37	-1.0	-48.87	317.88	4.70	-44.17
CC1CCCC(OCC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004791868	0	40	-1.0	-53.02	331.66	3.57	-49.45
O=C([N-]S(=O)(=O)CCCF)C1CCSCC1	REAL250004791869	0	31	-1.0	-46.85	277.99	2.27	-44.58
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004791870	0	33	-1.0	-58.50	297.91	1.41	-57.09
CC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791871	0	42	-1.0	-49.02	335.37	4.44	-44.58
CC1CCC(CC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004791872	0	39	-1.0	-48.74	310.07	3.61	-45.13
CC(C(=O)[N-]S(=O)(=O)CCCF)C(C)(C)C	REAL250004791873	0	35	-1.0	-46.79	282.87	2.13	-44.66
CC1=NOC(COCC(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004791874	0	32	-1.0	-54.78	302.48	-1.15	-55.93
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791875	0	39	-1.0	-49.42	318.94	3.86	-45.56
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791876	0	42	-1.0	-49.02	334.79	5.18	-43.84
O=C(CCC1CCCCO1)[N-]S(=O)(=O)CCCF	REAL250004791877	0	37	-1.0	-49.39	312.43	1.90	-47.49
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791878	0	40	-1.0	-53.39	330.71	3.56	-49.83
CC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791879	0	40	-1.0	-52.71	333.59	3.58	-49.13
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791880	0	34	-1.0	-45.24	301.06	1.62	-43.62
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791881	0	44	-1.0	-48.93	358.65	5.10	-43.83
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791882	0	37	-1.0	-52.73	316.64	2.97	-49.76
O=C([N-]S(=O)(=O)CCCF)C1CC2CCC1O2	REAL250004791883	0	32	-1.0	-46.26	269.83	0.28	-45.98
COC1=C(C(=O)[N-]S(=O)(=O)CCCF)SC(C)=C1	REAL250004791884	0	31	-1.0	-60.22	295.26	2.31	-57.91
CCC1=C(C(=O)[N-]S(=O)(=O)CCCF)N=NN1CC	REAL250004791885	0	35	-1.0	-53.99	313.27	0.65	-53.34
CC(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC(F)=C1	REAL250004791886	0	33	-1.0	-46.81	299.77	3.56	-43.25
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)N=NN1C	REAL250004791887	0	29	-1.0	-53.57	269.08	-0.97	-54.54
CC(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CS1	REAL250004791888	0	30	-1.0	-48.68	285.35	2.70	-45.98
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791889	0	35	-1.0	-48.36	293.15	2.44	-45.92
O=C([N-]S(=O)(=O)CCCF)C1=CC2=C(C=CO2)S1	REAL250004791890	0	27	-1.0	-52.72	272.75	1.64	-51.08
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791891	0	36	-1.0	-50.30	314.77	4.16	-46.14
CC(C(=O)[N-]S(=O)(=O)CCCF)C1=CSC=C1	REAL250004791892	0	30	-1.0	-48.40	284.42	2.52	-45.88
CCOC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=N1	REAL250004791893	0	33	-1.0	-50.89	303.27	0.03	-50.86
CCC1=C(C(=O)[N-]S(=O)(=O)CCCF)N=CO1	REAL250004791894	0	29	-1.0	-53.42	270.78	-1.63	-55.05
CCCCSCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791895	0	36	-1.0	-45.64	325.62	3.69	-41.95
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)CCCF	REAL250004791896	0	37	-1.0	-50.14	313.53	3.89	-46.25
CSCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791897	0	33	-1.0	-47.09	304.15	2.77	-44.32
O=C(CC1CCOC1)[N-]S(=O)(=O)CCCF	REAL250004791898	0	31	-1.0	-48.05	270.64	0.02	-48.03
CN1C=CC2=C(C(=O)[N-]S(=O)(=O)CCCF)C=CC=C21	REAL250004791899	0	34	-1.0	-62.27	305.57	4.10	-58.17
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791900	0	39	-1.0	-59.08	340.52	0.69	-58.39
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791901	0	29	-1.0	-60.19	287.86	1.76	-58.43
CC1=NC(C(=O)[N-]S(=O)(=O)CCCF)=C2C=CC=CN12	REAL250004791902	0	33	-1.0	-67.31	302.03	3.33	-63.98
CC1CCC(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004791903	0	36	-1.0	-49.59	292.91	2.95	-46.64
O=C([N-]S(=O)(=O)CCCF)C1=C2C=CC=CN2N=C1	REAL250004791904	0	30	-1.0	-59.23	280.93	2.05	-57.18
O=C([N-]S(=O)(=O)CCCF)C1CCCCCCC1	REAL250004791905	0	39	-1.0	-50.14	299.96	3.41	-46.73
CC(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CO1	REAL250004791906	0	30	-1.0	-51.75	277.27	2.18	-49.57
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791907	0	30	-1.0	-49.62	281.87	3.12	-46.50
CC1CCC(CCC(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004791908	0	37	-1.0	-49.95	315.79	1.81	-48.14
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791909	0	35	-1.0	-46.25	283.84	2.26	-43.99
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004791910	0	32	-1.0	-49.52	305.10	1.72	-47.80
CCCCCCC(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791911	0	41	-1.0	-48.58	341.09	4.38	-44.20
O=C(CCC1CCOCC1)[N-]S(=O)(=O)CCCF	REAL250004791912	0	37	-1.0	-48.88	309.75	1.56	-47.32
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004791913	0	33	-1.0	-53.15	299.19	2.98	-50.17
O=C(CCCC1CCCC1)[N-]S(=O)(=O)CCCF	REAL250004791914	0	39	-1.0	-48.13	324.53	4.16	-43.97
CN1N=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1C1CC1	REAL250004791915	0	34	-1.0	-59.64	308.21	2.03	-57.61
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791916	0	29	-1.0	-49.27	265.26	1.23	-48.04
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC(F)=C1Cl	REAL250004791917	0	27	-1.0	-52.02	272.44	2.91	-49.11
CCCCCC(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791918	0	41	-1.0	-47.31	337.37	4.30	-43.01
CC(C(=O)[N-]S(=O)(=O)CCCF)C1CCCC1	REAL250004791919	0	36	-1.0	-49.64	298.31	3.13	-46.51
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C(F)=C1	REAL250004791920	0	30	-1.0	-57.42	280.01	3.12	-54.30
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791921	0	27	-1.0	-51.33	262.11	1.89	-49.44
O=C(CC1=CC(F)=CC=C1F)[N-]S(=O)(=O)CCCF	REAL250004791922	0	30	-1.0	-48.93	288.29	3.07	-45.86
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004791923	0	25	-1.0	-45.15	266.85	1.89	-43.26
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004791924	0	30	-1.0	-53.16	276.28	1.76	-51.40
O=C(CCC1CCC1)[N-]S(=O)(=O)CCCF	REAL250004791925	0	33	-1.0	-48.22	286.15	2.83	-45.39
NC(=O)CN1C=C(C(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004791926	0	30	-1.0	-63.22	290.49	-4.36	-67.58
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004791927	0	33	-1.0	-52.97	311.10	3.18	-49.79
C=CCOCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791928	0	34	-1.0	-49.88	306.35	1.36	-48.52
O=C([N-]S(=O)(=O)CCCF)C1CC1C1CCCCC1	REAL250004791929	0	40	-1.0	-50.71	330.41	4.64	-46.07
CC(C)CC(=O)NCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791930	0	39	-1.0	-54.71	335.75	0.47	-54.24
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC2=CN=CC=C21	REAL250004791931	0	32	-1.0	-56.54	289.85	2.81	-53.73
O=C(CCC(F)(F)F)[N-]S(=O)(=O)CCCF	REAL250004791932	0	26	-1.0	-42.95	256.05	1.15	-41.80
O=C(CC1CCCCCC1)[N-]S(=O)(=O)CCCF	REAL250004791933	0	39	-1.0	-48.57	307.99	3.60	-44.97
CC(C(=O)[N-]S(=O)(=O)CCCF)C1=CN(C)N=C1	REAL250004791934	0	33	-1.0	-53.29	298.19	1.31	-51.98
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791935	0	41	-1.0	-49.82	335.57	4.01	-45.81
O=C(CCC1=COC=C1)[N-]S(=O)(=O)CCCF	REAL250004791936	0	30	-1.0	-49.10	278.57	1.73	-47.37
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791937	0	38	-1.0	-47.92	304.36	2.96	-44.96
O=C(CCC1CCCOC1)[N-]S(=O)(=O)CCCF	REAL250004791938	0	37	-1.0	-47.70	309.67	1.57	-46.13
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791939	0	29	-1.0	-54.59	265.93	1.11	-53.48
O=C(CCOC1CCOCC1)[N-]S(=O)(=O)CCCF	REAL250004791940	0	38	-1.0	-46.43	325.05	0.30	-46.13
CCC1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004791941	0	33	-1.0	-51.19	280.16	2.29	-48.90
CC1(C)C(C(=O)[N-]S(=O)(=O)CCCF)C1(C)C	REAL250004791942	0	36	-1.0	-49.81	298.64	3.58	-46.23
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=C(F)C=C1F	REAL250004791943	0	30	-1.0	-51.15	285.28	3.14	-48.01
O=C(CCC1CCOC1)[N-]S(=O)(=O)CCCF	REAL250004791944	0	34	-1.0	-47.70	293.11	0.80	-46.90
N#CC1=CSC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791945	0	25	-1.0	-49.26	266.18	1.71	-47.55
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791946	0	36	-1.0	-49.46	315.19	2.41	-47.05
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NN1C	REAL250004791947	0	36	-1.0	-59.31	317.34	1.77	-57.54
COC1=CSC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791948	0	28	-1.0	-51.50	275.74	0.64	-50.86
CC(=O)N1CCC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004791949	0	37	-1.0	-51.79	316.13	0.95	-50.84
CC(C)CCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791950	0	41	-1.0	-47.78	341.48	4.38	-43.40
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004791951	0	33	-1.0	-48.50	300.50	2.71	-45.79
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004791952	0	30	-1.0	-52.83	282.08	-0.99	-53.82
O=C(COC1CCOC1)[N-]S(=O)(=O)CCCF	REAL250004791953	0	32	-1.0	-54.28	286.45	-0.34	-54.62
O=C([N-]S(=O)(=O)CCCF)C1CC12CCCC2	REAL250004791954	0	34	-1.0	-51.34	292.23	3.20	-48.14
O=C([N-]S(=O)(=O)CCCF)C1CC(F)(F)C1	REAL250004791955	0	27	-1.0	-44.21	256.39	1.44	-42.77
COCCC1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004791956	0	40	-1.0	-49.42	326.85	2.71	-46.71
CCCC1(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004791957	0	33	-1.0	-51.48	290.82	2.73	-48.75
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004791958	0	38	-1.0	-51.06	302.95	2.63	-48.43
COCCC1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004791959	0	37	-1.0	-50.65	313.21	1.38	-49.27
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC(Cl)=C1F	REAL250004791960	0	27	-1.0	-55.48	274.79	2.93	-52.55
O=C(CC1=CC=C(F)C=C1F)[N-]S(=O)(=O)CCCF	REAL250004791961	0	30	-1.0	-48.12	288.30	3.07	-45.05
O=C(CC1=CC=C(F)C(F)=C1)[N-]S(=O)(=O)CCCF	REAL250004791962	0	30	-1.0	-46.09	289.14	3.09	-43.00
O=C(CC1=C(F)C=CC=C1F)[N-]S(=O)(=O)CCCF	REAL250004791963	0	30	-1.0	-53.08	287.07	3.02	-50.06
O=C([N-]S(=O)(=O)CCCF)C1CC1CC1=CC=CC=C1	REAL250004791964	0	37	-1.0	-51.91	329.62	5.23	-46.68
O=C(CC1=CC=CC(F)=C1F)[N-]S(=O)(=O)CCCF	REAL250004791965	0	30	-1.0	-52.10	288.18	3.06	-49.04
CC(C)CC(C)OCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791966	0	42	-1.0	-46.59	351.69	2.91	-43.68
O=C(CC1CCCCO1)[N-]S(=O)(=O)CCCF	REAL250004791967	0	34	-1.0	-52.08	290.55	1.83	-50.25
CCN(CC)C(=O)CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004791968	0	39	-1.0	-49.04	335.59	2.18	-46.86
COC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=C1F	REAL250004791969	0	31	-1.0	-48.44	289.75	1.75	-46.69
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791970	0	30	-1.0	-49.70	292.19	3.55	-46.15
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCO1	REAL250004791971	0	31	-1.0	-51.20	271.13	0.15	-51.05
CCC1(C(=O)[N-]S(=O)(=O)CCCF)COC1	REAL250004791972	0	31	-1.0	-49.75	271.63	-0.11	-49.86
CC(C)CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004791973	0	42	-1.0	-49.75	327.93	4.15	-45.60
COCC(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791974	0	33	-1.0	-48.82	287.59	0.43	-48.39
CCCCCC(C(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004791975	0	44	-1.0	-48.40	350.74	5.22	-43.18
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791976	0	33	-1.0	-49.50	294.70	2.16	-47.34
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)CCCF	REAL250004791977	0	29	-1.0	-49.10	271.27	1.19	-47.91
CCOCCC1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004791978	0	40	-1.0	-50.92	335.07	2.34	-48.58
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004791979	0	39	-1.0	-49.60	312.56	3.42	-46.18
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791980	0	33	-1.0	-51.36	288.62	3.71	-47.65
O=C([N-]S(=O)(=O)CCCF)C1CCNC(=O)C1	REAL250004791981	0	31	-1.0	-48.47	275.50	-1.46	-49.93
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004791982	0	31	-1.0	-45.19	289.40	-0.63	-45.82
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791983	0	29	-1.0	-49.81	265.30	1.19	-48.62
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004791984	0	30	-1.0	-47.51	293.43	1.11	-46.40
CC1=CC(F)=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1F	REAL250004791985	0	30	-1.0	-52.36	285.28	3.15	-49.21
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004791986	0	33	-1.0	-49.47	280.60	2.57	-46.90
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004791987	0	35	-1.0	-55.99	310.01	2.32	-53.67
CCC(CC)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004791988	0	35	-1.0	-48.25	287.01	2.49	-45.76
O=C([N-]S(=O)(=O)CCCF)C1=CN=CC(F)=C1	REAL250004791989	0	26	-1.0	-46.12	255.45	0.67	-45.45
CCCC1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004791990	0	36	-1.0	-51.64	301.03	3.08	-48.56
CCC(=CC(=O)[N-]S(=O)(=O)CCCF)CC	REAL250004791991	0	33	-1.0	-49.05	286.19	2.71	-46.34
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004791992	0	29	-1.0	-50.39	270.48	1.25	-49.14
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=C1Cl	REAL250004791993	0	30	-1.0	-48.73	289.48	3.48	-45.25
CC1CCC(CC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004791994	0	36	-1.0	-48.48	299.75	3.21	-45.27
CC1CCC(=CC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004791995	0	34	-1.0	-50.90	291.73	3.19	-47.71
CC(C)C1(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004791996	0	33	-1.0	-51.46	282.28	2.34	-49.12
O=C([N-]S(=O)(=O)CCCF)C1CCSC1	REAL250004791997	0	28	-1.0	-44.93	261.20	1.56	-43.37
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)CCCF	REAL250004791998	0	29	-1.0	-51.42	271.82	1.18	-50.24
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)CCCF	REAL250004791998	1	29	-1.0	-53.51	272.44	0.79	-52.72
O=C(CC1CCSCC1)[N-]S(=O)(=O)CCCF	REAL250004791999	0	34	-1.0	-46.53	296.14	2.90	-43.63
CCOC(CC(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004792000	0	39	-1.0	-50.49	325.56	2.67	-47.82
O=C(CN1C=C(C2CC2)N=N1)[N-]S(=O)(=O)CCCF	REAL250004792001	0	33	-1.0	-56.65	302.38	1.19	-55.46
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792002	0	30	-1.0	-53.90	279.49	1.78	-52.12
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792003	0	32	-1.0	-45.82	288.22	1.31	-44.51
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792004	0	34	-1.0	-47.98	300.61	3.50	-44.48
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(C2CC2)S1	REAL250004792005	0	31	-1.0	-52.27	296.90	3.63	-48.64
O=C([N-]S(=O)(=O)CCCF)C1=CC(F)=CC(Cl)=C1	REAL250004792006	0	27	-1.0	-45.87	277.20	2.96	-42.91
CCC1CCC(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004792007	0	34	-1.0	-53.99	294.66	2.02	-51.97
CCC1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004792008	0	36	-1.0	-49.36	292.08	3.68	-45.68
CC(C)CC1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004792009	0	39	-1.0	-49.35	311.37	3.71	-45.64
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1F	REAL250004792010	0	30	-1.0	-58.48	278.91	3.07	-55.41
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792011	0	32	-1.0	-54.23	283.90	1.80	-52.43
O=C([N-]S(=O)(=O)CCCF)C(C1CC1)C1CC1	REAL250004792012	0	34	-1.0	-48.10	294.58	3.99	-44.11
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792013	0	34	-1.0	-49.11	310.74	2.00	-47.11
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)N=C1	REAL250004792014	0	29	-1.0	-55.22	271.34	1.13	-54.09
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004792015	0	30	-1.0	-51.54	279.10	1.93	-49.61
O=C(CSCC(F)(F)F)[N-]S(=O)(=O)CCCF	REAL250004792016	0	27	-1.0	-48.26	279.86	1.74	-46.52
CCCC(C(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004792017	0	38	-1.0	-48.62	307.74	3.66	-44.96
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC(C)=C1F	REAL250004792018	0	33	-1.0	-48.82	301.03	3.72	-45.10
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792019	0	34	-1.0	-54.50	298.65	3.73	-50.77
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792020	0	30	-1.0	-48.44	286.81	3.52	-44.92
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792021	0	33	-1.0	-57.49	300.92	1.11	-56.38
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792022	0	30	-1.0	-56.83	279.07	0.19	-56.64
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004792023	0	33	-1.0	-47.59	303.01	0.04	-47.55
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792024	0	42	-1.0	-49.24	334.49	4.26	-44.98
CN(CC(=O)[N-]S(=O)(=O)CCCF)C(=O)C1CC1	REAL250004792025	0	34	-1.0	-57.20	304.75	1.57	-55.63
CCCC(CCC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792026	0	38	-1.0	-48.40	314.49	4.06	-44.34
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1Cl	REAL250004792027	0	30	-1.0	-53.61	285.30	3.43	-50.18
CC1(CC(=O)[N-]S(=O)(=O)CCCF)CCCCC1	REAL250004792028	0	39	-1.0	-47.11	304.21	3.40	-43.71
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=C21	REAL250004792029	0	33	-1.0	-61.88	302.36	3.72	-58.16
O=C([N-]S(=O)(=O)CCCF)C1SCCS1	REAL250004792030	0	26	-1.0	-50.92	261.33	1.70	-49.22
COCC(C)(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792031	0	33	-1.0	-46.98	288.45	0.39	-46.59
CC(C(=O)[N-]S(=O)(=O)CCCF)C1CCOCC1	REAL250004792032	0	37	-1.0	-47.89	303.83	1.28	-46.61
C=CC(CC(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004792033	0	37	-1.0	-47.40	325.76	4.76	-42.64
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CCCF)=C1F	REAL250004792034	0	30	-1.0	-60.74	288.39	2.91	-57.83
O=C([N-]S(=O)(=O)CCCF)C1CSCCS1	REAL250004792035	0	29	-1.0	-48.81	280.15	2.03	-46.78
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792036	0	33	-1.0	-48.51	301.35	2.63	-45.88
CSC(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792037	0	30	-1.0	-49.94	276.98	1.77	-48.17
CC1=CN2C(C(=O)[N-]S(=O)(=O)CCCF)=CN=C2C=C1	REAL250004792038	0	33	-1.0	-57.23	299.84	3.63	-53.60
CN1C=C(C(=O)[N-]S(=O)(=O)CCCF)C(C(F)F)=N1	REAL250004792039	0	30	-1.0	-58.36	288.31	0.87	-57.49
COCCC1(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792040	0	34	-1.0	-50.15	302.99	1.02	-49.13
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004792041	0	32	-1.0	-52.07	296.48	0.21	-51.86
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792042	0	30	-1.0	-46.61	276.47	3.07	-43.54
CCC(SC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792043	0	30	-1.0	-46.84	278.86	1.72	-45.12
CC(C)C1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004792044	0	32	-1.0	-50.04	304.38	1.54	-48.50
CC1(OCC(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004792045	0	34	-1.0	-52.47	293.61	2.01	-50.46
O=C([N-]S(=O)(=O)CCCF)C1CCCCO1	REAL250004792046	0	31	-1.0	-52.80	270.68	1.25	-51.55
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004792047	0	28	-1.0	-47.69	275.11	-2.86	-50.55
CC1=C2NC(C(=O)[N-]S(=O)(=O)CCCF)=CC2=CC=C1	REAL250004792048	0	34	-1.0	-51.49	308.54	2.77	-48.72
CCC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792049	0	37	-1.0	-55.40	320.50	1.34	-54.06
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004792050	0	35	-1.0	-49.80	309.14	2.43	-47.37
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792051	0	42	-1.0	-48.75	330.24	4.10	-44.65
CCC(C)OCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792052	0	33	-1.0	-51.55	292.04	1.75	-49.80
CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792053	0	30	-1.0	-46.91	286.80	3.53	-43.38
CCOC(=O)NCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792054	0	37	-1.0	-48.69	331.41	-0.57	-49.26
CC1(C)CCCCC1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792055	0	42	-1.0	-49.22	322.99	3.84	-45.38
O=C([N-]S(=O)(=O)CCCF)C1=C2CCCCN2N=C1	REAL250004792056	0	34	-1.0	-53.55	297.48	1.69	-51.86
CC1=NC(C(=O)[N-]S(=O)(=O)CCCF)=C(C)S1	REAL250004792057	0	29	-1.0	-54.44	278.75	0.67	-53.77
CCC1=C(C(=O)[N-]S(=O)(=O)CCCF)SC=N1	REAL250004792058	0	29	-1.0	-49.44	278.69	0.74	-48.70
CCCC1CC(C(=O)[N-]S(=O)(=O)CCCF)CCO1	REAL250004792059	0	40	-1.0	-48.69	327.02	2.34	-46.35
O=C(CCCC1=CSC=C1)[N-]S(=O)(=O)CCCF	REAL250004792060	0	33	-1.0	-48.78	309.31	3.48	-45.30
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792061	0	32	-1.0	-63.56	295.30	2.80	-60.76
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004792062	0	32	-1.0	-51.43	294.56	2.79	-48.64
CC(=O)CCCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792063	0	40	-1.0	-51.61	347.00	3.79	-47.82
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CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792065	0	33	-1.0	-51.12	299.08	2.24	-48.88
CN1C=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792066	0	29	-1.0	-64.90	281.70	1.45	-63.45
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CO[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004792068	0	34	-1.0	-53.61	308.57	3.03	-50.58
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CC1CCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792071	0	33	-1.0	-49.56	275.56	2.33	-47.23
CC(=O)N[C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792072	0	39	-1.0	-59.14	327.86	1.65	-57.49
CCC(C)CCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792073	0	41	-1.0	-47.76	338.21	4.26	-43.50
CN(CC(=O)[N-]S(=O)(=O)CCCF)C1CCSC1	REAL250004792074	0	36	-1.0	-46.91	310.93	0.71	-46.20
C[N@H+](CC(=O)[N-]S(=O)(=O)CCCF)C1CCSC1	REAL250004792074	1	37	0.0	-41.99	312.73	2.91	-39.08
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COCCCOCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792076	0	34	-1.0	-52.57	306.17	0.08	-52.49
CCCCCC(CC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792077	0	41	-1.0	-47.89	335.44	4.88	-43.01
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CC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CC2=CN=CN21	REAL250004792085	1	33	-1.0	-47.47	294.95	4.08	-43.39
CN1N=NN=C1SCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792086	0	29	-1.0	-45.41	289.65	-0.43	-45.84
CN(CC(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004792087	0	35	-1.0	-50.31	307.24	3.22	-47.09
CSC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=N1	REAL250004792088	0	30	-1.0	-50.51	292.71	1.77	-48.74
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792089	0	33	-1.0	-57.30	300.67	0.81	-56.49
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC(=O)N1	REAL250004792090	0	30	-1.0	-57.61	280.21	-0.12	-57.73
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CN=C1	REAL250004792091	0	35	-1.0	-49.02	304.14	2.09	-46.93
CCCC(CCC)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792092	0	41	-1.0	-48.46	334.19	4.13	-44.33
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CCCC(=CC(=O)[N-]S(=O)(=O)CCCF)CCC	REAL250004792094	0	39	-1.0	-49.26	329.19	4.26	-45.00
O=C([N-]S(=O)(=O)CCCF)C1=CC2=NC=CN=C2C=C1	REAL250004792095	0	31	-1.0	-55.37	290.09	0.83	-54.54
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792096	0	35	-1.0	-49.88	300.23	2.14	-47.74
O=C(C=C1CCSCC1)[N-]S(=O)(=O)CCCF	REAL250004792097	0	32	-1.0	-47.44	287.30	2.67	-44.77
CSC(C)CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792098	0	33	-1.0	-49.20	298.89	2.53	-46.67
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCCF)C(=O)N1	REAL250004792099	0	33	-1.0	-65.24	294.45	0.86	-64.38
COCC1(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792100	0	31	-1.0	-52.81	277.50	1.20	-51.61
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)C(C)=N1	REAL250004792101	0	31	-1.0	-45.56	282.27	0.94	-44.62
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)OC=N1	REAL250004792102	0	26	-1.0	-49.60	249.14	-2.43	-52.03
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004792103	0	29	-1.0	-50.24	271.14	-1.69	-51.93
CN1C=NN(CC(=O)[N-]S(=O)(=O)CCCF)C1=O	REAL250004792104	0	30	-1.0	-62.11	285.03	1.44	-60.67
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792105	0	36	-1.0	-50.09	310.52	4.00	-46.09
N#CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792106	0	34	-1.0	-47.16	313.00	3.85	-43.31
N#CCC(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004792107	0	34	-1.0	-47.98	311.54	4.16	-43.82
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792108	0	33	-1.0	-53.57	298.07	1.37	-52.20
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=NN1C(C)C	REAL250004792109	0	36	-1.0	-52.21	316.40	2.09	-50.12
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792110	0	23	-1.0	-41.83	248.25	1.15	-40.68
CC1=CC(C=CC(=O)[N-]S(=O)(=O)CCCF)=CC(C)=C1	REAL250004792111	0	37	-1.0	-51.73	329.16	4.80	-46.93
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792112	0	34	-1.0	-59.07	307.31	0.24	-58.83
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CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792116	0	35	-1.0	-55.71	310.37	2.89	-52.82
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1F	REAL250004792117	0	31	-1.0	-60.96	287.89	1.75	-59.21
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792118	0	39	-1.0	-50.24	312.57	3.41	-46.83
O=C(CCC1=CN=CC(F)=C1)[N-]S(=O)(=O)CCCF	REAL250004792119	0	32	-1.0	-45.50	299.09	2.06	-43.44
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(Cl)C(F)=C1	REAL250004792120	0	27	-1.0	-46.78	276.63	2.95	-43.83
O=C([N-]S(=O)(=O)CCCF)C1=CC2=CN=CN2C=C1	REAL250004792121	0	30	-1.0	-53.28	281.32	3.78	-49.50
O=C([N-]S(=O)(=O)CCCF)C1=CC2=C[NH+]=CN2C=C1	REAL250004792121	1	31	0.0	-66.55	284.75	4.28	-62.27
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792122	0	31	-1.0	-45.45	286.48	-2.02	-47.47
CC(C)(C)SCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792123	0	39	-1.0	-49.59	338.99	3.97	-45.62
O=C([N-]S(=O)(=O)CCCF)C1=CC=NC2=CC=CC=C21	REAL250004792124	0	32	-1.0	-52.12	290.19	2.69	-49.43
O=C([N-]S(=O)(=O)CCCF)C1=CN=CC2=CC=CC=C21	REAL250004792125	0	32	-1.0	-56.57	290.73	2.83	-53.74
CC(C(=O)[N-]S(=O)(=O)CCCF)=C1CCCC1	REAL250004792126	0	34	-1.0	-52.14	289.26	3.34	-48.80
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C#CCOCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792129	0	29	-1.0	-47.06	277.73	0.57	-46.49
C=C(C)C(CC(=O)[N-]S(=O)(=O)CCCF)OCC	REAL250004792130	0	37	-1.0	-50.32	324.33	2.69	-47.63
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CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792132	0	38	-1.0	-48.71	303.25	2.94	-45.77
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COC1CCC(CC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792134	0	40	-1.0	-49.27	326.65	2.36	-46.91
CC1CC(C(=O)[N-]S(=O)(=O)CCCF)CCO1	REAL250004792135	0	34	-1.0	-49.48	290.82	0.89	-48.59
CC1CCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792136	0	33	-1.0	-49.57	281.11	2.50	-47.07
CC1=C(C=CC(=O)[N-]S(=O)(=O)CCCF)C=NN1C	REAL250004792137	0	34	-1.0	-54.67	308.18	1.76	-52.91
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004792138	0	34	-1.0	-52.04	312.40	3.27	-48.77
O=C([N-]S(=O)(=O)CCCF)C1=CC=[N+]([O-])C=C1	REAL250004792139	0	27	-1.0	-48.94	261.47	0.99	-47.95
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=N1	REAL250004792140	0	34	-1.0	-51.76	303.50	2.19	-49.57
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2N=CNC2=N1	REAL250004792141	0	29	-1.0	-56.16	275.47	1.16	-55.00
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2N=CN=C2N1	REAL250004792141	1	29	-1.0	-44.89	274.47	1.37	-43.52
O=C([N-]S(=O)(=O)CCCF)C1=CC2=NNN=C2N=C1	REAL250004792142	0	28	-1.0	-46.61	268.95	-1.05	-47.66
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004792143	0	33	-1.0	-52.06	308.07	3.47	-48.59
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792144	0	35	-1.0	-50.43	287.01	2.16	-48.27
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)N=C1	REAL250004792145	0	34	-1.0	-56.81	301.02	0.86	-55.95
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCCF)N=C1C	REAL250004792146	0	34	-1.0	-53.04	299.80	0.33	-52.71
O=C([N-]S(=O)(=O)CCCF)C1CC12CCOC2	REAL250004792147	0	32	-1.0	-49.56	280.31	0.71	-48.85
O=C([N-]S(=O)(=O)CCCF)C1=CCOCC1	REAL250004792148	0	29	-1.0	-51.18	261.12	0.17	-51.01
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004792149	0	36	-1.0	-49.09	319.32	4.41	-44.68
COC(=O)C1(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792150	0	30	-1.0	-48.30	279.49	1.70	-46.60
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)OC(C2CC2)=N1	REAL250004792151	0	33	-1.0	-50.56	302.61	-0.10	-50.66
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCOC1	REAL250004792152	0	31	-1.0	-46.83	270.00	-0.23	-47.06
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792153	0	41	-1.0	-49.08	331.82	3.74	-45.34
CC1(C)CC(CC(=O)[N-]S(=O)(=O)CCCF)CCO1	REAL250004792154	0	40	-1.0	-47.37	322.08	1.97	-45.40
O=C(CNC(=O)C1=CC=CO1)[N-]S(=O)(=O)CCCF	REAL250004792155	0	31	-1.0	-48.25	295.01	-1.21	-49.46
O=C(CN1CCOCC1)[N-]S(=O)(=O)CCCF	REAL250004792156	0	33	-1.0	-48.02	282.91	-2.06	-50.08
CCC(C(=O)[N-]S(=O)(=O)CCCF)[NH+](CC)CC	REAL250004792157	0	41	0.0	-38.02	314.63	2.73	-35.29
COC1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004792158	0	31	-1.0	-48.68	271.03	0.21	-48.47
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CO1	REAL250004792159	0	28	-1.0	-55.58	274.95	-2.87	-58.45
N#CC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CCCF)C2	REAL250004792160	0	35	-1.0	-55.46	311.50	3.41	-52.05
CCC1CC(CC(=O)[N-]S(=O)(=O)CCCF)CCO1	REAL250004792161	0	40	-1.0	-47.07	329.30	2.41	-44.66
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2C=CNC2=N1	REAL250004792162	0	30	-1.0	-58.27	281.12	1.55	-56.72
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCCCC1	REAL250004792163	0	39	-1.0	-46.41	293.98	3.82	-42.59
O=C([N-]S(=O)(=O)CCCF)C1=CC(=O)NC(Cl)=C1	REAL250004792164	0	27	-1.0	-48.53	275.80	-0.31	-48.84
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792165	0	26	-1.0	-45.53	256.15	0.52	-45.01
COC(=O)C1=NOC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792166	0	29	-1.0	-43.59	287.94	0.32	-43.27
CCC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NN1C	REAL250004792167	0	33	-1.0	-59.23	299.27	1.27	-57.96
O=C([N-]S(=O)(=O)CCCF)C1=CC2=NC=CN=C2N=C1	REAL250004792168	0	30	-1.0	-53.83	285.22	-0.12	-53.95
CN1CCOCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792169	0	33	-1.0	-48.32	283.09	-2.32	-50.64
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCOC1	REAL250004792170	0	34	-1.0	-52.04	284.65	0.64	-51.40
C#CCCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792171	0	34	-1.0	-49.57	308.20	3.61	-45.96
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792172	0	39	-1.0	-49.87	313.24	3.50	-46.37
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792173	0	36	-1.0	-49.72	300.66	3.01	-46.71
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004792174	0	33	-1.0	-51.14	301.48	1.71	-49.43
COC(C)CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792175	0	33	-1.0	-49.22	291.13	0.60	-48.62
O=C([N-]S(=O)(=O)CCCF)C1=CC=CN=C1C1CC1	REAL250004792176	0	33	-1.0	-51.18	296.04	2.88	-48.30
C[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004792177	0	33	-1.0	-49.94	293.36	3.49	-46.45
C[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004792178	0	33	-1.0	-49.91	293.33	3.49	-46.42
CCC1CC(C(=O)[N-]S(=O)(=O)CCCF)CCO1	REAL250004792179	0	37	-1.0	-49.35	311.61	1.71	-47.64
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004792180	0	36	-1.0	-51.00	316.83	2.52	-48.48
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792181	0	35	-1.0	-48.02	289.00	2.44	-45.58
CC(C)OCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792182	0	36	-1.0	-49.80	313.72	1.53	-48.27
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792183	0	31	-1.0	-51.00	280.78	0.35	-50.65
C=CCC1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004792184	0	34	-1.0	-49.71	291.91	3.53	-46.18
O=C([N-]S(=O)(=O)CCCF)C1=NN2CCCOC2=C1	REAL250004792185	0	32	-1.0	-57.34	291.08	-0.89	-58.23
O=C([N-]S(=O)(=O)CCCF)C1CC2=CC=CC=C2C1	REAL250004792186	0	34	-1.0	-49.65	298.76	4.03	-45.62
COC1(CC(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004792187	0	34	-1.0	-51.44	289.64	0.96	-50.48
CC1OCCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792188	0	34	-1.0	-46.49	286.46	0.81	-45.68
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792189	0	37	-1.0	-58.27	312.41	2.20	-56.07
CC1=CSC(C(=O)[N-]S(=O)(=O)CCCF)=C1Cl	REAL250004792190	0	27	-1.0	-51.40	278.81	2.41	-48.99
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(C2CCC2)C=C1	REAL250004792191	0	37	-1.0	-52.53	319.77	4.98	-47.55
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)CCCF	REAL250004792192	0	32	-1.0	-51.07	292.01	2.00	-49.07
O=C([N-]S(=O)(=O)CCCF)C1=CC(Cl)=CS1	REAL250004792193	0	24	-1.0	-48.63	262.11	1.82	-46.81
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)CCCF	REAL250004792194	0	31	-1.0	-48.71	286.99	1.80	-46.91
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCCC1	REAL250004792195	0	36	-1.0	-49.91	291.95	2.83	-47.08
O=C([N-]S(=O)(=O)CCCF)C1=CSC(Cl)=C1	REAL250004792196	0	24	-1.0	-49.42	262.25	1.87	-47.55
O=C(CCCCC1=NNN=C1)[N-]S(=O)(=O)CCCF	REAL250004792197	0	35	-1.0	-49.63	314.62	0.40	-49.23
O=C(CCCCC1=CNN=N1)[N-]S(=O)(=O)CCCF	REAL250004792197	1	35	-1.0	-53.80	314.72	0.48	-53.32
COC1CCC(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792198	0	37	-1.0	-52.97	304.52	1.34	-51.63
CCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792199	0	44	-1.0	-50.46	351.51	4.47	-45.99
CCN1C=C(CC(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004792200	0	33	-1.0	-51.71	300.78	1.63	-50.08
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004792201	0	33	-1.0	-51.78	298.62	1.47	-50.31
NC(=O)C1CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792202	0	37	-1.0	-50.74	307.80	-1.01	-51.75
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792203	0	36	-1.0	-49.94	312.17	4.12	-45.82
CC(=O)[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1(C)C	REAL250004792204	0	38	-1.0	-58.13	309.63	3.25	-54.88
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792205	0	34	-1.0	-58.86	302.77	3.45	-55.41
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)CCCF	REAL250004792206	0	29	-1.0	-52.62	271.48	1.38	-51.24
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792207	0	31	-1.0	-49.70	284.45	-0.22	-49.92
COCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792208	0	34	-1.0	-47.65	308.47	0.45	-47.20
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792209	0	37	-1.0	-51.81	313.13	1.53	-50.28
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792210	0	39	-1.0	-49.29	317.65	3.79	-45.50
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792211	0	36	-1.0	-49.60	295.31	3.01	-46.59
COCCN1C=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792212	0	34	-1.0	-57.03	312.88	-0.04	-57.07
COC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NN1C	REAL250004792213	0	31	-1.0	-56.59	281.64	-1.61	-58.20
CC1CC(C(=O)[N-]S(=O)(=O)CCCF)CO1	REAL250004792214	0	31	-1.0	-46.23	271.79	0.10	-46.13
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792215	0	30	-1.0	-48.93	274.80	1.40	-47.53
CN1N=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792216	0	29	-1.0	-43.42	283.48	2.23	-41.19
O=C([N-]S(=O)(=O)CCCF)C1=CCCCCC1	REAL250004792217	0	34	-1.0	-52.50	285.03	3.18	-49.32
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)CCCF	REAL250004792218	0	29	-1.0	-46.87	272.63	-0.28	-47.15
COC(C(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004792219	0	33	-1.0	-50.63	288.51	1.36	-49.27
CN1N=C2C=CC=CC2=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792220	0	33	-1.0	-53.11	298.00	2.78	-50.33
CN1CCC(C(=O)[N-]S(=O)(=O)CCCF)C1=O	REAL250004792221	0	31	-1.0	-55.17	278.42	-0.05	-55.22
COC1(C(=O)[N-]S(=O)(=O)CCCF)CCCCC1	REAL250004792222	0	37	-1.0	-49.22	302.98	1.56	-47.66
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792223	0	36	-1.0	-50.26	295.11	2.85	-47.41
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792224	0	37	-1.0	-53.64	305.03	2.38	-51.26
O=C([N-]S(=O)(=O)CCCF)C1=C2C=NC=CN2N=C1	REAL250004792225	0	29	-1.0	-53.02	275.92	0.22	-52.80
CCOC1CC(CC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792226	0	37	-1.0	-52.45	319.56	1.99	-50.46
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792227	0	42	0.0	-39.74	333.30	3.68	-36.06
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792227	1	42	0.0	-39.70	333.29	3.68	-36.02
CCCN1CCCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792227	1	41	-1.0	-51.77	330.48	1.49	-50.28
CC1(C(=O)[N-]S(=O)(=O)CCCF)CNC(=O)C1	REAL250004792228	0	31	-1.0	-45.24	276.83	-1.97	-47.21
C=CCC(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004792229	0	37	-1.0	-49.29	322.87	5.30	-43.99
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792230	0	33	-1.0	-46.88	298.09	1.31	-45.57
O=C([N-]S(=O)(=O)CCCF)C1(F)CCCC1	REAL250004792231	0	30	-1.0	-48.06	266.40	1.89	-46.17
CCC1=NC(C(=O)[N-]S(=O)(=O)CCCF)=CO1	REAL250004792232	0	29	-1.0	-52.60	274.78	-1.69	-54.29
CCOC1=NC(C(=O)[N-]S(=O)(=O)CCCF)=CO1	REAL250004792233	0	30	-1.0	-50.92	286.09	-3.28	-54.20
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC(Cl)=N1	REAL250004792234	0	29	-1.0	-45.73	287.70	1.65	-44.08
O=C(CC1C=CCCC1)[N-]S(=O)(=O)CCCF	REAL250004792235	0	34	-1.0	-50.31	288.57	3.11	-47.20
N#CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792236	0	28	-1.0	-58.84	277.30	2.63	-56.21
CC(=O)CCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792237	0	31	-1.0	-57.21	282.51	1.45	-55.76
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792238	0	44	0.0	-40.53	355.73	4.43	-36.10
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792238	1	44	0.0	-40.50	355.73	4.43	-36.07
CCCCCCN(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792238	1	43	-1.0	-47.89	354.01	2.18	-45.71
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792239	0	37	-1.0	-60.15	315.66	2.35	-57.80
CC1CCCC1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792240	0	36	-1.0	-48.92	294.01	3.00	-45.92
CC(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004792241	0	33	-1.0	-49.90	293.36	3.49	-46.41
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004792242	0	32	-1.0	-48.33	298.73	-1.97	-50.30
O=C(CC1CC1(Cl)Cl)[N-]S(=O)(=O)CCCF	REAL250004792243	0	27	-1.0	-47.67	278.81	2.54	-45.13
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792244	0	32	-1.0	-56.57	293.00	1.76	-54.81
O=C([N-]S(=O)(=O)CCCF)C1CCC(F)C1	REAL250004792245	0	30	-1.0	-51.39	266.47	1.96	-49.43
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792246	0	31	-1.0	-49.51	288.49	3.23	-46.28
O=C([N-]S(=O)(=O)CCCF)C1CCCC(F)(F)C1	REAL250004792247	0	33	-1.0	-47.80	289.71	2.65	-45.15
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1C#N	REAL250004792248	0	31	-1.0	-51.50	294.02	3.28	-48.22
CCOCC1(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792249	0	34	-1.0	-52.81	299.35	2.19	-50.62
CC1CC(C)C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004792250	0	34	-1.0	-54.00	287.97	2.15	-51.85
O=C(COC1=CSC=C1)[N-]S(=O)(=O)CCCF	REAL250004792251	0	28	-1.0	-50.82	276.17	1.73	-49.09
CCC1CCCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792252	0	39	-1.0	-48.28	306.58	3.49	-44.79
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792253	0	38	-1.0	-50.68	308.51	2.91	-47.77
O=C([N-]S(=O)(=O)CCCF)C1CC[NH+](C2CC2)CC1	REAL250004792254	0	40	0.0	-56.89	326.79	3.75	-53.14
O=C([N-]S(=O)(=O)CCCF)[C@H]1C[C@@H]1C(F)F	REAL250004792255	0	27	-1.0	-48.84	259.56	1.67	-47.17
O=C(CC1=CC=C(Cl)S1)[N-]S(=O)(=O)CCCF	REAL250004792256	0	27	-1.0	-45.39	283.70	2.70	-42.69
CCCCC(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792257	0	35	-1.0	-48.78	298.09	2.82	-45.96
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792258	0	26	-1.0	-45.23	248.00	-0.86	-46.09
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792259	0	30	-1.0	-49.36	283.93	3.44	-45.92
O=C([N-]S(=O)(=O)CCCF)C1CCCOCC1	REAL250004792260	0	34	-1.0	-49.37	282.20	0.78	-48.59
COC(C)(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792261	0	33	-1.0	-50.83	278.47	1.06	-49.77
O=C([N-]S(=O)(=O)CCCF)C1=NC=CS1	REAL250004792262	0	23	-1.0	-50.54	240.49	-0.66	-51.20
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792263	0	29	-1.0	-55.91	280.87	0.67	-55.24
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=C(C#N)O1	REAL250004792264	0	28	-1.0	-43.41	275.49	1.58	-41.83
O=C(CC1CCC(F)(F)C1)[N-]S(=O)(=O)CCCF	REAL250004792265	0	33	-1.0	-45.85	292.81	2.79	-43.06
O=C(CCCC1CCOCC1)[N-]S(=O)(=O)CCCF	REAL250004792266	0	40	-1.0	-48.30	331.25	2.33	-45.97
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC(C2CCC2)=C1	REAL250004792267	0	37	-1.0	-54.36	319.78	4.96	-49.40
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792268	0	30	-1.0	-40.01	268.90	1.40	-38.61
COC(C(=O)[N-]S(=O)(=O)CCCF)C1=CN(C)N=C1	REAL250004792269	0	34	-1.0	-55.81	312.29	0.76	-55.05
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792270	0	33	-1.0	-47.89	279.45	0.24	-47.65
O=C([N-]S(=O)(=O)CCCF)C1=CC=NN1CC(F)F	REAL250004792271	0	30	-1.0	-44.66	287.94	1.66	-43.00
O=C([N-]S(=O)(=O)CCCF)C1CCC(F)(F)C1	REAL250004792272	0	30	-1.0	-46.40	273.29	2.04	-44.36
CC1=NC(CC(=O)[N-]S(=O)(=O)CCCF)=C(C)S1	REAL250004792273	0	32	-1.0	-52.82	302.69	1.37	-51.45
CC1=CSC(CCC(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792274	0	32	-1.0	-48.73	304.42	1.48	-47.25
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CCCF)[NH+](C)C	REAL250004792275	0	38	0.0	-42.00	296.61	2.23	-39.77
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CCCF)N(C)C	REAL250004792275	1	37	-1.0	-46.52	298.30	0.25	-46.27
O=C([N-]S(=O)(=O)CCCF)C1=CC2=CC=NC=C2N=C1	REAL250004792276	0	31	-1.0	-47.21	290.27	1.00	-46.21
CCC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CO1	REAL250004792277	0	30	-1.0	-51.96	276.28	1.82	-50.14
CC1C(C(=O)[N-]S(=O)(=O)CCCF)C1C1=CC=CC=C1	REAL250004792278	0	37	-1.0	-51.40	320.27	4.79	-46.61
CC(C)(CC(=O)[N-]S(=O)(=O)CCCF)C(F)(F)F	REAL250004792279	0	32	-1.0	-40.57	284.56	2.03	-38.54
O=C([N-]S(=O)(=O)CCCF)C1=NN(CC(F)F)C=C1	REAL250004792280	0	30	-1.0	-56.93	292.18	1.19	-55.74
O=C([N-]S(=O)(=O)CCCF)C1=COC(C2CCC2)=N1	REAL250004792281	0	33	-1.0	-52.46	301.31	-0.38	-52.84
O=C(CC1CCCOC1)[N-]S(=O)(=O)CCCF	REAL250004792282	0	34	-1.0	-49.95	287.26	0.84	-49.11
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)CCCF	REAL250004792283	0	31	-1.0	-49.59	286.80	0.14	-49.45
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CN1C	REAL250004792284	0	31	-1.0	-57.70	278.42	2.34	-55.36
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1CCOCC1	REAL250004792285	0	40	-1.0	-50.10	315.46	1.60	-48.50
CC1COCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792286	0	34	-1.0	-48.88	286.26	0.64	-48.24
O=C([N-]S(=O)(=O)CCCF)C1CC2CCCC(C2)C1	REAL250004792287	0	40	-1.0	-50.67	312.97	3.91	-46.76
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NS1	REAL250004792288	0	26	-1.0	-53.20	260.99	0.55	-52.65
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CO1	REAL250004792289	0	33	-1.0	-52.69	296.27	2.45	-50.24
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792290	0	32	-1.0	-50.43	291.96	2.01	-48.42
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(Cl)N=C1	REAL250004792291	0	26	-1.0	-44.97	265.89	1.02	-43.95
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792292	0	35	-1.0	-55.45	306.54	2.80	-52.65
O=C([N-]S(=O)(=O)CCCF)C1=COC(C2CC2)=N1	REAL250004792293	0	30	-1.0	-53.08	284.76	-0.88	-53.96
CSC1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004792294	0	31	-1.0	-48.04	284.92	2.41	-45.63
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004792295	0	29	-1.0	-47.24	281.59	0.95	-46.29
O=C([N-]S(=O)(=O)CCCF)C1CC(=O)C2=CC=CC=C21	REAL250004792296	0	33	-1.0	-48.83	301.22	3.08	-45.75
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004792297	0	33	-1.0	-59.04	302.06	2.25	-56.79
O=C(CCOCC(F)F)[N-]S(=O)(=O)CCCF	REAL250004792298	0	30	-1.0	-48.47	284.96	0.34	-48.13
O=C([N-]S(=O)(=O)CCCF)C(F)CC1CCCCC1	REAL250004792299	0	39	-1.0	-47.42	324.72	3.98	-43.44
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792300	0	35	-1.0	-45.66	303.25	2.28	-43.38
COC1CCCC(CC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792301	0	40	-1.0	-52.18	326.65	2.36	-49.82
O=C([N-]S(=O)(=O)CCCF)C1CC2=CC=C(F)C=C21	REAL250004792302	0	31	-1.0	-48.69	288.11	3.59	-45.10
O=C(CC1OCCCO1)[N-]S(=O)(=O)CCCF	REAL250004792303	0	32	-1.0	-50.23	281.75	0.32	-49.91
O=C(CC1OCCO1)[N-]S(=O)(=O)CCCF	REAL250004792304	0	29	-1.0	-50.84	263.55	-0.58	-51.42
COC(C(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250004792305	0	31	-1.0	-52.09	276.67	1.53	-50.56
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=N1	REAL250004792306	0	29	-1.0	-49.56	270.82	1.22	-48.34
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C(F)F	REAL250004792307	0	29	-1.0	-45.62	266.48	1.38	-44.24
CC(C)(C)N1C=C(C(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004792308	0	35	-1.0	-52.86	313.59	0.54	-52.32
CC1CCC(OCC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792309	0	40	-1.0	-53.01	331.66	3.56	-49.45
CN1N=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1C#N	REAL250004792310	0	28	-1.0	-50.99	276.82	0.17	-50.82
COC1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004792311	0	34	-1.0	-49.31	286.04	0.80	-48.51
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792312	0	32	-1.0	-56.71	295.12	3.20	-53.51
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792313	0	33	-1.0	-61.44	298.85	1.52	-59.92
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792314	0	36	-1.0	-50.02	303.55	2.61	-47.41
CC(C)(C)OC(=O)CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792315	0	38	-1.0	-46.32	326.80	2.80	-43.52
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792316	0	29	-1.0	-48.30	276.92	-2.89	-51.19
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)CCCF	REAL250004792317	0	31	-1.0	-48.33	271.13	0.09	-48.24
O=C([N-]S(=O)(=O)CCCF)C1=C(Cl)OC=C1	REAL250004792318	0	24	-1.0	-50.85	251.47	0.84	-50.01
CSC1(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792319	0	28	-1.0	-48.29	271.43	1.84	-46.45
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C(Cl)=C1	REAL250004792320	0	30	-1.0	-52.81	287.98	3.53	-49.28
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCF)N=C1	REAL250004792321	0	33	-1.0	-54.51	299.47	0.61	-53.90
CCC(C)CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792322	0	35	-1.0	-48.11	295.21	2.70	-45.41
CCOC1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004792323	0	37	-1.0	-49.43	307.75	1.78	-47.65
NC(=O)CC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CO1	REAL250004792324	0	31	-1.0	-58.20	292.55	-2.12	-60.32
CC[C@H](C)[C@H](NC(C)=O)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792325	0	39	-1.0	-59.00	323.14	1.96	-57.04
O=C([N-]S(=O)(=O)CCCF)C1=C2CCCC2=CO1	REAL250004792326	0	31	-1.0	-55.38	281.87	2.21	-53.17
O=C([N-]S(=O)(=O)CCCF)C1=C2CCOCC2=CO1	REAL250004792327	0	32	-1.0	-54.23	288.42	0.31	-53.92
CCC1OCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792328	0	34	-1.0	-49.60	287.96	0.75	-48.85
CC1=CN=C(COCC(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004792329	0	33	-1.0	-56.93	308.32	-1.21	-58.14
COCC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004792330	0	30	-1.0	-50.68	295.81	-0.80	-51.48
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792331	0	31	-1.0	-49.60	275.98	-0.04	-49.64
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)N=C(C(C)C)O1	REAL250004792332	0	35	-1.0	-52.96	315.17	-0.28	-53.24
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792333	0	41	-1.0	-47.77	336.15	4.00	-43.77
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792334	0	39	-1.0	-49.99	327.75	1.93	-48.06
CC1(C)CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792335	0	33	-1.0	-49.37	278.23	2.26	-47.11
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004792336	0	27	-1.0	-52.84	267.08	2.07	-50.77
CC1=COC(C(=O)[N-]S(=O)(=O)CCCF)=C1C	REAL250004792337	0	30	-1.0	-52.78	275.71	1.60	-51.18
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004792338	0	34	-1.0	-51.27	304.34	4.33	-46.94
O=C([N-]S(=O)(=O)CCCF)C(C1CCC1)C1CCC1	REAL250004792339	0	40	-1.0	-49.62	327.21	4.93	-44.69
O=C([N-]S(=O)(=O)CCCF)C1=C(Cl)C=CS1	REAL250004792340	0	24	-1.0	-50.99	258.95	1.80	-49.19
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=C(C(C)C)O1	REAL250004792341	0	36	-1.0	-51.55	320.57	3.32	-48.23
O=C(CC1=COC2=CC=CC=C12)[N-]S(=O)(=O)CCCF	REAL250004792342	0	33	-1.0	-52.79	304.35	3.33	-49.46
CN1N=CC=C1COCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792343	0	34	-1.0	-54.65	311.74	0.94	-53.71
COCC1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004792344	0	34	-1.0	-52.54	292.96	1.41	-51.13
CC1=NC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792345	0	29	-1.0	-44.95	282.17	1.62	-43.33
CCCC1=NC(C(=O)[N-]S(=O)(=O)CCCF)=CO1	REAL250004792346	0	32	-1.0	-52.11	296.28	-0.92	-53.03
O=C([N-]S(=O)(=O)CCCF)C1=COC(CC2CC2)=N1	REAL250004792347	0	33	-1.0	-52.31	306.39	-0.15	-52.46
CN1N=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792348	0	26	-1.0	-50.81	252.80	-1.58	-52.39
O=C([N-]S(=O)(=O)CCCF)C1=CN2C=[NH+]C=C2C=C1	REAL250004792349	0	31	0.0	-58.68	284.49	4.28	-54.40
O=C([N-]S(=O)(=O)CCCF)C1=CN2C=NC=C2C=C1	REAL250004792349	1	30	-1.0	-48.29	281.07	3.77	-44.52
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792350	0	30	-1.0	-53.70	280.65	1.73	-51.97
O=C([N-]S(=O)(=O)CCCF)C1=CC=NC2=CC=NC=C21	REAL250004792351	0	31	-1.0	-50.85	285.22	0.89	-49.96
COC1(C(=O)[N-]S(=O)(=O)CCCF)CCOCC1	REAL250004792352	0	35	-1.0	-49.66	284.79	0.91	-48.75
COCC1=C(C(=O)[N-]S(=O)(=O)CCCF)SC=N1	REAL250004792353	0	30	-1.0	-51.87	290.87	-0.94	-52.81
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2C=CCCC2=C1	REAL250004792354	0	35	-1.0	-54.39	309.17	4.77	-49.62
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCCF)OC=C1	REAL250004792355	0	33	-1.0	-53.78	295.27	2.26	-51.52
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792356	0	33	-1.0	-46.94	296.63	2.24	-44.70
COCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792357	0	34	-1.0	-56.49	310.25	-0.31	-56.80
CN1N=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1Cl	REAL250004792358	0	27	-1.0	-52.45	273.91	0.40	-52.05
CC1(C=CC(=O)[N-]S(=O)(=O)CCCF)CCOCC1	REAL250004792359	0	38	-1.0	-51.25	314.06	1.65	-49.60
O=C([N-]S(=O)(=O)CCCF)C1=CN=C2CCCCN12	REAL250004792360	0	34	-1.0	-54.68	296.01	2.71	-51.97
CC1(C(=O)[N-]S(=O)(=O)CCCF)CC=CCC1	REAL250004792361	0	34	-1.0	-48.91	286.80	2.78	-46.13
O=C([N-]S(=O)(=O)CCCF)C1=CN(CC2CC2)N=N1	REAL250004792362	0	33	-1.0	-52.36	306.33	1.01	-51.35
O=C([N-]S(=O)(=O)CCCF)C1=CC2=CC=NC=C2C=C1	REAL250004792363	0	32	-1.0	-52.48	295.05	2.88	-49.60
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C2=C1CCC2	REAL250004792364	0	37	-1.0	-55.79	316.90	4.86	-50.93
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CS1	REAL250004792365	0	27	-1.0	-51.32	263.36	2.00	-49.32
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NN1C(C)C	REAL250004792366	0	36	-1.0	-60.04	319.44	2.08	-57.96
CN1N=CC(CCC(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792367	0	32	-1.0	-49.48	294.69	-0.06	-49.54
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792368	0	32	-1.0	-42.48	286.90	2.88	-39.60
O=C(CC1CCC2CC21)[N-]S(=O)(=O)CCCF	REAL250004792369	0	34	-1.0	-48.43	288.03	3.27	-45.16
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792370	0	33	-1.0	-52.48	303.26	3.67	-48.81
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792371	0	35	-1.0	-48.08	314.12	2.64	-45.44
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)CCCF	REAL250004792372	0	31	-1.0	-46.15	287.46	1.78	-44.37
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)OC(C(C)C)=N1	REAL250004792373	0	35	-1.0	-49.95	313.45	-0.33	-50.28
CC(C)CC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792374	0	44	-1.0	-48.49	348.38	5.11	-43.38
O=C(CCCC(=O)C1CC1)[N-]S(=O)(=O)CCCF	REAL250004792375	0	35	-1.0	-56.81	313.73	3.05	-53.76
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1CCC1	REAL250004792376	0	36	-1.0	-50.60	295.48	2.88	-47.72
O=C([N-]S(=O)(=O)CCCF)C1CC12CCSCC2	REAL250004792377	0	35	-1.0	-48.96	306.16	3.40	-45.56
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCCF)SC=N1	REAL250004792378	0	32	-1.0	-49.86	298.51	1.35	-48.51
O=C(CSC(F)F)[N-]S(=O)(=O)CCCF	REAL250004792379	0	24	-1.0	-46.98	252.63	0.82	-46.16
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004792380	0	31	-1.0	-52.35	297.36	-0.52	-52.87
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792381	0	36	-1.0	-50.31	308.64	3.51	-46.80
O=C(CCC1CCC(=O)N1)[N-]S(=O)(=O)CCCF	REAL250004792382	0	34	-1.0	-52.27	300.14	-0.55	-52.82
CC1CCC(C(=O)[N-]S(=O)(=O)CCCF)CC1C	REAL250004792383	0	39	-1.0	-50.02	309.60	3.40	-46.62
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792384	0	32	-1.0	-47.49	284.44	0.59	-46.90
COC1COCCC1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792385	0	38	-1.0	-48.14	318.99	-0.10	-48.24
CC(C)CCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792386	0	35	-1.0	-48.05	298.49	2.82	-45.23
CCCC1CCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792387	0	39	-1.0	-51.10	321.90	3.96	-47.14
CN1N=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1Cl	REAL250004792388	0	27	-1.0	-49.32	272.20	0.41	-48.91
CC(C)(CCC(=O)[N-]S(=O)(=O)CCCF)[N+](=O)[O-]	REAL250004792389	0	34	-1.0	-49.91	299.80	2.03	-47.88
CC(C)(C)C(=O)CCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792390	0	40	-1.0	-56.52	339.99	3.28	-53.24
N#CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004792391	0	25	-1.0	-48.80	265.85	1.79	-47.01
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC2=C1CCCC2	REAL250004792392	0	37	-1.0	-54.57	310.97	4.81	-49.76
O=C([N-]S(=O)(=O)CCCF)C1=NSC=C1	REAL250004792393	0	23	-1.0	-52.53	239.04	-0.26	-52.79
CCC1CCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792394	0	36	-1.0	-50.46	295.70	3.01	-47.45
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792395	0	29	-1.0	-53.51	277.00	1.45	-52.06
O=C(C=CC1CCOC1)[N-]S(=O)(=O)CCCF	REAL250004792396	0	32	-1.0	-49.43	286.13	0.67	-48.76
O=C([N-]S(=O)(=O)CCCF)C1=NN2CCCC2=C1	REAL250004792397	0	31	-1.0	-61.43	281.75	0.89	-60.54
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792398	0	36	-1.0	-50.62	293.25	3.22	-47.40
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=C(C#N)N1	REAL250004792399	0	29	-1.0	-48.11	279.54	0.99	-47.12
O=C([N-]S(=O)(=O)CCCF)C1=C2CCCN2N=C1	REAL250004792400	0	31	-1.0	-55.18	282.18	0.88	-54.30
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792401	0	32	-1.0	-55.69	279.89	1.77	-53.92
CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)CCCF)C(C)(C)C	REAL250004792402	0	39	-1.0	-45.91	321.05	1.00	-44.91
O=C(CSC1CC1)[N-]S(=O)(=O)CCCF	REAL250004792403	0	28	-1.0	-49.32	271.53	2.12	-47.20
O=C([N-]S(=O)(=O)CCCF)C1(C(F)(F)F)CCC1	REAL250004792404	0	30	-1.0	-45.88	277.63	2.37	-43.51
CN1C=CC(CCC(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792405	0	33	-1.0	-53.19	300.65	1.47	-51.72
CC1=C(CC(=O)[N-]S(=O)(=O)CCCF)C=NN1C	REAL250004792406	0	33	-1.0	-52.06	297.75	1.21	-50.85
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792407	0	30	-1.0	-47.49	286.77	1.50	-45.99
COC1CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792408	0	37	-1.0	-48.63	304.52	1.34	-47.29
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792409	0	29	-1.0	-50.85	274.61	-0.74	-51.59
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792410	0	32	-1.0	-56.00	292.08	-3.04	-59.04
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)C(C2CC2)=NO1	REAL250004792411	0	33	-1.0	-49.37	306.68	2.74	-46.63
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792412	0	33	-1.0	-49.45	286.01	2.29	-47.16
O=C([N-]S(=O)(=O)CCCF)C1=NC2=NC=CN=C2C=C1	REAL250004792413	0	30	-1.0	-57.75	286.01	-0.22	-57.97
CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792414	0	35	-1.0	-61.98	312.67	2.52	-59.46
CC(C(=O)[N-]S(=O)(=O)CCCF)C(C)(F)F	REAL250004792415	0	29	-1.0	-54.14	264.52	1.41	-52.73
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792416	0	29	-1.0	-45.71	269.83	0.00	-45.71
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=C21	REAL250004792417	0	33	-1.0	-61.88	302.36	3.72	-58.16
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792418	0	32	-1.0	-51.33	293.21	-0.19	-51.52
O=C(CCN1C=NC=CC1=O)[N-]S(=O)(=O)CCCF	REAL250004792419	0	32	-1.0	-52.84	296.62	1.76	-51.08
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004792420	0	29	-1.0	-58.98	288.95	1.89	-57.09
O=C([N-]S(=O)(=O)CCCF)C(F)=C1CCCC1	REAL250004792421	0	31	-1.0	-48.89	277.87	2.63	-46.26
O=C([N-]S(=O)(=O)CCCF)C1CC2CCC1CC2	REAL250004792422	0	37	-1.0	-50.15	294.74	3.34	-46.81
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CCCF)C=NN2C=C1	REAL250004792423	0	33	-1.0	-59.82	302.21	2.70	-57.12
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CN1C(C)C	REAL250004792424	0	37	-1.0	-57.06	319.32	3.76	-53.30
O=C([N-]S(=O)(=O)CCCF)C(F)=CC1CCCCC1	REAL250004792425	0	37	-1.0	-47.11	318.39	3.93	-43.18
CC1=CSC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792426	0	27	-1.0	-51.67	266.87	1.98	-49.69
O=C(CC1=CNC2=CN=CC=C12)[N-]S(=O)(=O)CCCF	REAL250004792427	0	33	-1.0	-53.02	303.07	1.27	-51.75
CCCC(OC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792428	0	33	-1.0	-50.05	292.19	1.55	-48.50
O=C([N-]S(=O)(=O)CCCF)C1=NC=CC=C1Cl	REAL250004792429	0	26	-1.0	-54.88	262.44	0.96	-53.92
O=C([N-]S(=O)(=O)CCCF)C1=C(C2CC2)OC=N1	REAL250004792430	0	30	-1.0	-54.97	281.08	-0.84	-55.81
O=C([N-]S(=O)(=O)CCCF)C1=C(F)C=CS1	REAL250004792431	0	24	-1.0	-55.83	250.34	1.37	-54.46
COCC(C)C(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792432	0	36	-1.0	-49.20	303.71	0.90	-48.30
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792433	0	33	-1.0	-50.11	291.23	2.99	-47.12
O=C([N-]S(=O)(=O)CCCF)C1=CN=CS1	REAL250004792434	0	23	-1.0	-49.88	240.20	-0.55	-50.43
O=C([N-]S(=O)(=O)CCCF)C1=C2OCCCN2N=C1	REAL250004792435	0	32	-1.0	-59.65	290.09	-0.39	-60.04
COC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250004792436	0	34	-1.0	-52.99	289.33	2.33	-50.66
COC1CCCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792437	0	37	-1.0	-51.65	309.64	2.46	-49.19
CC1=NC(C(=O)[N-]S(=O)(=O)CCCF)=C(C)O1	REAL250004792438	0	29	-1.0	-53.26	271.28	-1.68	-54.94
O=C([N-]S(=O)(=O)CCCF)C1=CC(F)=CC=C1Cl	REAL250004792439	0	27	-1.0	-48.50	272.99	2.93	-45.57
CN1C=NN(CCC(=O)[N-]S(=O)(=O)CCCF)C1=O	REAL250004792440	0	33	-1.0	-58.36	306.06	1.94	-56.42
O=C(CCCC1CC1)[N-]S(=O)(=O)CCCF	REAL250004792441	0	33	-1.0	-48.08	291.03	3.10	-44.98
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)CCCF	REAL250004792442	0	31	-1.0	-53.01	287.80	0.97	-52.04
O=C([N-]S(=O)(=O)CCCF)C1=CC2=CN=CC=C2O1	REAL250004792443	0	29	-1.0	-49.48	278.34	0.93	-48.55
O=C(CCC1=CN=CS1)[N-]S(=O)(=O)CCCF	REAL250004792444	0	29	-1.0	-47.07	282.59	1.00	-46.07
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004792445	0	32	-1.0	-52.38	293.76	-0.03	-52.41
CC(C)(CC(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250004792446	0	36	-1.0	-46.04	293.32	3.04	-43.00
O=C(CN1CCCCC1=O)[N-]S(=O)(=O)CCCF	REAL250004792447	0	34	-1.0	-56.84	296.90	1.29	-55.55
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004792448	0	32	-1.0	-49.92	292.63	-0.93	-50.85
O=C([N-]S(=O)(=O)CCCF)C1=C(C2CC2)N=CO1	REAL250004792449	0	30	-1.0	-51.51	280.72	-0.79	-52.30
O=C([N-]S(=O)(=O)CCCF)C1(F)CCCCC1	REAL250004792450	0	33	-1.0	-48.29	283.33	2.48	-45.81
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792451	0	27	-1.0	-52.01	270.86	0.79	-51.22
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004792452	0	33	-1.0	-47.85	309.94	3.66	-44.19
O=C(CC1CCCC(=O)N1)[N-]S(=O)(=O)CCCF	REAL250004792453	0	34	-1.0	-53.50	294.15	-0.41	-53.91
O=C([N-]S(=O)(=O)CCCF)C1CCCSC1	REAL250004792454	0	31	-1.0	-46.58	278.39	2.26	-44.32
O=C([N-]S(=O)(=O)CCCF)C1=NN2CCOC2=C1	REAL250004792455	0	29	-1.0	-56.37	272.72	-2.00	-58.37
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792456	0	32	-1.0	-52.34	301.60	4.04	-48.30
COCC1(C(=O)[N-]S(=O)(=O)CCCF)CCOCC1	REAL250004792457	0	38	-1.0	-49.76	314.10	0.05	-49.71
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)N=C1	REAL250004792458	0	35	-1.0	-54.10	310.29	2.37	-51.73
CCOC(=O)C(C)(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792459	0	38	-1.0	-44.20	325.15	2.71	-41.49
CN1C=C(C(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004792460	0	26	-1.0	-52.85	253.41	-1.42	-54.27
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCCF)N=CS1	REAL250004792461	0	32	-1.0	-54.60	297.58	1.31	-53.29
O=C([N-]S(=O)(=O)CCCF)C1=NC2=CC=CC=C2N=N1	REAL250004792462	0	30	-1.0	-61.86	286.96	0.56	-61.30
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792463	0	36	-1.0	-48.92	314.20	4.24	-44.68
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792464	0	29	-1.0	-47.34	281.88	1.11	-46.23
O=C([N-]S(=O)(=O)CCCF)C1=CON=C1C1CC1	REAL250004792465	0	30	-1.0	-49.14	282.28	1.89	-47.25
O=C([N-]S(=O)(=O)CCCF)C1=CN(CCF)N=C1	REAL250004792466	0	30	-1.0	-49.59	286.58	1.09	-48.50
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)N1	REAL250004792467	0	31	-1.0	-47.40	297.61	0.53	-46.87
CN1C=C(C(=O)[N-]S(=O)(=O)CCCF)C(C2CC2)=N1	REAL250004792468	0	34	-1.0	-55.24	308.11	2.22	-53.02
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004792469	0	35	-1.0	-49.42	314.12	-0.16	-49.58
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004792470	0	32	-1.0	-49.90	292.88	1.79	-48.11
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792471	0	36	-1.0	-51.75	304.75	0.75	-51.00
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792472	0	33	-1.0	-56.41	299.79	0.49	-55.92
O=C([N-]S(=O)(=O)CCCF)C12CCC(F)(CC1)CC2	REAL250004792473	0	37	-1.0	-47.13	305.17	3.38	-43.75
O=C([N-]S(=O)(=O)CCCF)C1(F)CCOC1	REAL250004792474	0	28	-1.0	-48.14	256.56	-0.70	-48.84
O=C([N-]S(=O)(=O)CCCF)C1(CCF)CC1	REAL250004792475	0	30	-1.0	-47.96	275.91	2.10	-45.86
CCC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CN1C	REAL250004792476	0	34	-1.0	-58.38	299.91	3.06	-55.32
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250004792477	0	33	-1.0	-50.21	280.38	2.44	-47.77
O=C(CN1C=C(Cl)C=N1)[N-]S(=O)(=O)CCCF	REAL250004792478	0	27	-1.0	-51.01	273.72	0.92	-50.09
O=C([N-]S(=O)(=O)CCCF)C1(C(F)F)CCCC1	REAL250004792479	0	33	-1.0	-47.45	288.92	2.59	-44.86
CC1(CC(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004792480	0	36	-1.0	-47.45	294.13	3.01	-44.44
O=C(COCC1=CC=NC=C1)[N-]S(=O)(=O)CCCF	REAL250004792481	0	33	-1.0	-52.57	305.78	1.49	-51.08
N#CCCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792482	0	33	-1.0	-53.26	301.77	2.83	-50.43
O=C(CC1(C(F)(F)F)CC1)[N-]S(=O)(=O)CCCF	REAL250004792483	0	30	-1.0	-47.37	281.78	2.27	-45.10
CCOC1CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792484	0	34	-1.0	-48.54	298.35	1.23	-47.31
O=C(COCC1=CC=CN=C1)[N-]S(=O)(=O)CCCF	REAL250004792485	0	33	-1.0	-53.47	305.75	1.47	-52.00
CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004792486	0	34	-1.0	-51.75	308.80	2.15	-49.60
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004792487	0	33	-1.0	-50.03	299.23	2.54	-47.49
O=C(CC1CCC(=O)NC1)[N-]S(=O)(=O)CCCF	REAL250004792488	0	34	-1.0	-48.24	293.28	-0.78	-49.02
O=C([N-]S(=O)(=O)CCCF)C1=CN=CN=C1C1CC1	REAL250004792489	0	32	-1.0	-46.30	291.21	2.66	-43.64
O=C(COCC1CCCC1)[N-]S(=O)(=O)CCCF	REAL250004792490	0	37	-1.0	-51.39	316.36	2.94	-48.45
O=C(CC1CC2CCC1O2)[N-]S(=O)(=O)CCCF	REAL250004792491	0	35	-1.0	-48.64	294.52	1.17	-47.47
O=C([N-]S(=O)(=O)CCCF)C1(C2CCC2)CCC1	REAL250004792492	0	37	-1.0	-48.83	301.00	3.82	-45.01
CC1(C)CC=C(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792493	0	37	-1.0	-52.05	305.76	3.53	-48.52
CC1CC=C(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792494	0	34	-1.0	-51.81	290.64	3.20	-48.61
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004792495	0	28	-1.0	-53.40	266.58	-0.01	-53.41
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004792496	0	32	-1.0	-53.89	274.50	0.42	-53.47
CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792497	0	36	-1.0	-50.67	317.58	1.97	-48.70
CC(C)CCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792498	0	38	-1.0	-47.75	319.98	3.60	-44.15
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCCO1	REAL250004792499	0	34	-1.0	-48.69	284.07	0.90	-47.79
COCC1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004792500	0	37	-1.0	-52.55	310.48	1.94	-50.61
O=C([N-]S(=O)(=O)CCCF)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004792501	0	33	-1.0	-52.25	285.23	1.92	-50.33
CC(C(=O)[N-]S(=O)(=O)CCCF)C1CCC1	REAL250004792502	0	33	-1.0	-48.93	283.27	2.62	-46.31
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NC=C1C#N	REAL250004792503	0	30	-1.0	-47.73	290.14	1.39	-46.34
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792504	0	32	-1.0	-46.64	281.48	2.77	-43.87
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792505	0	36	-1.0	-52.15	302.11	1.99	-50.16
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792506	0	39	-1.0	-50.80	316.43	3.49	-47.31
O=C([N-]S(=O)(=O)CCCF)C1=CC2=CC=CC=C2N=C1	REAL250004792507	0	32	-1.0	-51.48	295.37	2.77	-48.71
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792508	0	30	-1.0	-58.99	276.34	0.69	-58.30
CC(CC(=O)[N-]S(=O)(=O)CCCF)C1=CN(C)N=C1	REAL250004792509	0	36	-1.0	-49.43	316.77	2.04	-47.39
O=C([N-]S(=O)(=O)CCCF)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004792510	0	34	-1.0	-51.25	304.35	4.33	-46.92
O=C([N-]S(=O)(=O)CCCF)C1=CN=CC(Cl)=C1	REAL250004792511	0	26	-1.0	-45.91	265.79	1.10	-44.81
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792512	0	41	-1.0	-49.15	332.81	4.00	-45.15
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792513	0	38	-1.0	-49.15	311.16	3.26	-45.89
CC(=O)C1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004792514	0	28	-1.0	-46.40	285.02	0.17	-46.23
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCC(=O)CC1	REAL250004792515	0	35	-1.0	-49.85	294.08	1.92	-47.93
O=C([N-]S(=O)(=O)CCCF)C1=NN2CCCCC2=C1	REAL250004792516	0	34	-1.0	-59.65	299.71	1.68	-57.97
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)N(C)N=C1	REAL250004792517	0	30	-1.0	-48.64	271.36	1.20	-47.44
COCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792518	0	36	-1.0	-46.93	301.22	0.99	-45.94
CCCCCCOC(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792519	0	42	-1.0	-51.48	357.21	4.04	-47.44
O=C([N-]S(=O)(=O)CCCF)C1CCC(F)CC1	REAL250004792520	0	33	-1.0	-52.51	283.36	2.55	-49.96
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792521	0	32	-1.0	-55.87	292.17	1.90	-53.97
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)N=C1C	REAL250004792522	0	32	-1.0	-56.63	288.54	1.65	-54.98
O=C([N-]S(=O)(=O)CCCF)C1=NC2=CC=NC=C2C=C1	REAL250004792523	0	31	-1.0	-53.95	291.04	0.86	-53.09
C[C@]1(C(=O)[N-]S(=O)(=O)CCCF)C[C@@H]1C1=CC=CC=C1	REAL250004792524	0	37	-1.0	-52.15	318.49	4.83	-47.32
CC1=C(CCC(=O)[N-]S(=O)(=O)CCCF)SC=N1	REAL250004792525	0	32	-1.0	-47.28	301.35	1.50	-45.78
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)CCCF	REAL250004792526	0	30	-1.0	-47.20	277.49	2.22	-44.98
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792527	0	33	-1.0	-55.05	302.69	1.10	-53.95
C=CCC1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004792528	0	37	-1.0	-49.42	306.23	4.16	-45.26
COC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=NN1C	REAL250004792529	0	31	-1.0	-54.05	290.88	-0.61	-54.66
COC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792530	0	36	-1.0	-55.36	314.66	2.50	-52.86
CCCN1CC(C(=O)[N-]S(=O)(=O)CCCF)CC1=O	REAL250004792531	0	37	-1.0	-46.12	322.31	1.61	-44.51
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004792532	0	26	-1.0	-44.44	255.90	1.13	-43.31
O=C([N-]S(=O)(=O)CCCF)C1CC2C=CC1C2	REAL250004792533	0	32	-1.0	-50.12	274.85	2.73	-47.39
CC1=CC(Cl)=NC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792534	0	29	-1.0	-44.27	282.14	1.65	-42.62
O=C(CC1=CC=CC(C2CC2)=C1)[N-]S(=O)(=O)CCCF	REAL250004792535	0	37	-1.0	-50.00	325.65	5.07	-44.93
CCCC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CN1	REAL250004792536	0	34	-1.0	-57.22	301.53	2.22	-55.00
COC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792537	0	36	-1.0	-50.35	309.27	2.09	-48.26
COCCN1C=C(C(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004792538	0	33	-1.0	-50.65	308.66	-1.49	-52.14
O=C([N-]S(=O)(=O)CCCF)C1SCCCS1	REAL250004792539	0	29	-1.0	-52.11	278.71	2.33	-49.78
CC(C(=O)[N-]S(=O)(=O)CCCF)C(=O)OC(C)(C)C	REAL250004792540	0	38	-1.0	-54.41	323.68	3.39	-51.02
O=C([N-]S(=O)(=O)CCCF)C1CCC2CC2C1	REAL250004792541	0	34	-1.0	-49.39	285.72	3.17	-46.22
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792542	0	30	-1.0	-49.63	275.24	3.04	-46.59
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2NC=NC2=C1	REAL250004792543	0	30	-1.0	-61.13	279.68	2.02	-59.11
CC1(C(=O)[N-]S(=O)(=O)CCCF)CC1(F)F	REAL250004792544	0	27	-1.0	-49.35	257.54	1.63	-47.72
CC1=C(Cl)C(C(=O)[N-]S(=O)(=O)CCCF)=NN1C	REAL250004792545	0	30	-1.0	-58.53	291.99	1.00	-57.53
CN1CC(C(=O)[N-]S(=O)(=O)CCCF)CCC1=O	REAL250004792546	0	34	-1.0	-45.87	294.88	0.52	-45.35
CCN1CC(C(=O)[N-]S(=O)(=O)CCCF)CCC1=O	REAL250004792547	0	37	-1.0	-45.68	316.34	1.50	-44.18
CC(CC(=O)[N-]S(=O)(=O)CCCF)N1C=CC=N1	REAL250004792548	0	33	-1.0	-47.60	293.37	1.38	-46.22
CC1=C2OC=C(C(=O)[N-]S(=O)(=O)CCCF)C2=CC=C1	REAL250004792549	0	33	-1.0	-56.68	303.59	3.29	-53.39
O=C([N-]S(=O)(=O)CCCF)C(F)=C1CCC1	REAL250004792550	0	28	-1.0	-49.44	261.90	2.04	-47.40
CC1CCCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792551	0	36	-1.0	-47.92	288.27	2.86	-45.06
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004792552	0	33	-1.0	-51.53	309.29	0.76	-50.77
O=C([N-]S(=O)(=O)CCCF)C1=NC2=CN=CC=C2C=C1	REAL250004792553	0	31	-1.0	-53.21	291.03	0.88	-52.33
O=C([N-]S(=O)(=O)CCCF)C1CCCC(F)C1	REAL250004792554	0	33	-1.0	-49.67	284.95	2.62	-47.05
CC1(C(=O)[N-]S(=O)(=O)CCCF)CC1(F)Cl	REAL250004792555	0	27	-1.0	-48.31	266.99	1.96	-46.35
C=CCC1(C(=O)[N-]S(=O)(=O)CCCF)CCOCC1	REAL250004792556	0	38	-1.0	-47.97	311.07	2.05	-45.92
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792557	0	33	-1.0	-48.08	281.96	2.12	-45.96
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792558	0	30	-1.0	-50.24	284.18	-0.65	-50.89
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792559	0	37	-1.0	-49.68	308.06	3.59	-46.09
O=C([N-]S(=O)(=O)CCCF)C1CC2(CCC2)C1	REAL250004792560	0	34	-1.0	-49.72	292.01	3.12	-46.60
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792561	0	30	-1.0	-56.31	279.63	-0.18	-56.49
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792562	0	30	-1.0	-59.11	279.22	0.91	-58.20
O=C(C=CC1CCCC1)[N-]S(=O)(=O)CCCF	REAL250004792563	0	34	-1.0	-50.62	295.33	3.26	-47.36
O=C([N-]S(=O)(=O)CCCF)C1CCC(=O)C1	REAL250004792564	0	29	-1.0	-47.71	263.20	0.94	-46.77
O=C([N-]S(=O)(=O)CCCF)C1=CN2CCCCC2=C1	REAL250004792565	0	35	-1.0	-60.42	305.01	3.56	-56.86
COCC1(CC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792566	0	34	-1.0	-48.45	300.12	1.06	-47.39
CC1(CC(=O)[N-]S(=O)(=O)CCCF)CC1(F)Cl	REAL250004792567	0	30	-1.0	-42.63	286.94	2.51	-40.12
O=C(CC1=C2C=CC=CN2N=C1)[N-]S(=O)(=O)CCCF	REAL250004792568	0	33	-1.0	-55.69	304.18	2.77	-52.92
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792569	0	36	-1.0	-48.95	304.96	3.19	-45.76
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792570	0	34	-1.0	-49.20	308.85	1.76	-47.44
O=C([N-]S(=O)(=O)CCCF)C1CCCCC1C1CC1	REAL250004792571	0	40	-1.0	-49.49	318.58	4.30	-45.19
O=C([N-]S(=O)(=O)CCCF)C1=NN2CCOCC2=C1	REAL250004792572	0	32	-1.0	-58.18	290.64	-0.72	-58.90
CC(C)=CCCC(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792573	0	42	-1.0	-47.30	346.58	4.76	-42.54
CN1C=CC(CC(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792574	0	30	-1.0	-57.98	278.46	0.73	-57.25
O=C([N-]S(=O)(=O)CCCF)C1(CF)CCC1	REAL250004792575	0	30	-1.0	-51.90	267.01	2.18	-49.72
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC2=CC=NC=C21	REAL250004792576	0	32	-1.0	-57.12	290.57	2.78	-54.34
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004792577	0	30	-1.0	-52.27	287.78	0.00	-52.27
O=C([N-]S(=O)(=O)CCCF)C1=CN(C2CCC2)N=N1	REAL250004792578	0	33	-1.0	-52.17	298.90	0.57	-51.60
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792579	0	39	-1.0	-50.38	326.33	3.93	-46.45
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCC2=CC=CC=C21	REAL250004792580	0	37	-1.0	-50.87	318.13	4.52	-46.35
COC(=O)C12CC(C(=O)[N-]S(=O)(=O)CCCF)(C1)C2	REAL250004792581	0	34	-1.0	-49.43	309.99	2.53	-46.90
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792582	0	36	-1.0	-53.22	316.76	2.03	-51.19
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(C(F)F)N=C1	REAL250004792583	0	29	-1.0	-47.88	282.17	1.51	-46.37
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC(C2CC2)=C1	REAL250004792584	0	34	-1.0	-54.33	303.25	4.48	-49.85
CC1=NN(CC(=O)[N-]S(=O)(=O)CCCF)C(=O)N1C	REAL250004792585	0	33	-1.0	-62.42	306.06	1.30	-61.12
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004792586	0	28	-1.0	-49.68	269.46	0.76	-48.92
O=C(CCC1CCCCCC1)[N-]S(=O)(=O)CCCF	REAL250004792587	0	42	-1.0	-48.03	330.52	4.35	-43.68
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004792588	0	33	-1.0	-54.61	298.88	0.20	-54.41
N#CCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792589	0	30	-1.0	-48.52	280.27	2.05	-46.47
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792590	0	33	-1.0	-49.97	296.21	2.41	-47.56
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792591	0	33	-1.0	-53.50	297.83	3.47	-50.03
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792592	0	33	-1.0	-51.29	296.17	2.41	-48.88
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792593	0	31	-1.0	-52.10	283.51	2.57	-49.53
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792594	0	36	-1.0	-49.42	299.43	3.14	-46.28
O=C([N-]S(=O)(=O)CCCF)C1=CC2=CN=CC=C2C=C1	REAL250004792595	0	32	-1.0	-51.75	295.02	2.88	-48.87
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CN1	REAL250004792596	0	34	-1.0	-57.48	300.12	2.03	-55.45
O=C(C=CC1CCCCCC1)[N-]S(=O)(=O)CCCF	REAL250004792597	0	40	-1.0	-50.07	325.16	4.30	-45.77
O=C([N-]S(=O)(=O)CCCF)C1CCC2=CC=CC=C2C1	REAL250004792598	0	37	-1.0	-49.54	316.58	4.63	-44.91
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]1C1CCC1	REAL250004792599	0	34	-1.0	-50.77	297.20	3.54	-47.23
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004792600	0	35	-1.0	-50.09	289.70	3.25	-46.84
CC(CC(=O)[N-]S(=O)(=O)CCCF)N1C=CN=C1	REAL250004792601	0	33	-1.0	-43.88	293.99	2.88	-41.00
CCN1C=CC(CC(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792602	0	33	-1.0	-58.19	299.99	1.60	-56.59
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792603	0	30	-1.0	-57.79	284.76	1.41	-56.38
O=C([N-]S(=O)(=O)CCCF)[C@]12C[C@H]1COC2	REAL250004792604	0	29	-1.0	-51.61	263.20	-0.03	-51.64
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792605	0	30	-1.0	-52.57	293.38	1.66	-50.91
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792606	0	36	-1.0	-58.05	312.54	-0.25	-58.30
O=C([N-]S(=O)(=O)CCCF)C1CC1C1CCCC1	REAL250004792607	0	37	-1.0	-51.25	312.76	4.04	-47.21
COC(CC(=O)[N-]S(=O)(=O)CCCF)C(F)(F)F	REAL250004792608	0	30	-1.0	-44.08	284.42	0.82	-43.26
CSCC1(CC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792609	0	34	-1.0	-47.86	309.47	3.12	-44.74
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792610	0	35	-1.0	-50.05	292.57	2.45	-47.60
NC(=O)C1=NN(CC(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004792611	0	30	-1.0	-61.41	289.27	-2.19	-63.60
CC(C)(C)N1N=NC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792612	0	34	-1.0	-53.62	309.46	0.02	-53.60
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CCCF)N=CN2C=C1	REAL250004792613	0	33	-1.0	-67.35	302.02	4.15	-63.20
N#CC1(CC(=O)[N-]S(=O)(=O)CCCF)CCCCC1	REAL250004792614	0	37	-1.0	-53.89	309.13	2.89	-51.00
CC(C)(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792615	0	32	-1.0	-43.51	284.60	2.06	-41.45
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792616	0	34	-1.0	-50.45	301.29	2.64	-47.81
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)CCCF	REAL250004792617	0	35	-1.0	-47.40	297.98	1.47	-45.93
CC(=CC(=O)[N-]S(=O)(=O)CCCF)C(C)(C)C	REAL250004792618	0	36	-1.0	-50.14	300.01	2.89	-47.25
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004792619	0	30	-1.0	-56.57	287.08	0.05	-56.52
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792620	0	37	-1.0	-45.66	322.28	0.27	-45.39
O=C(CN1C=C(C2CC2)C=N1)[N-]S(=O)(=O)CCCF	REAL250004792621	0	34	-1.0	-54.18	307.95	2.54	-51.64
O=C([N-]S(=O)(=O)CCCF)C1CC2(CC2(F)F)C1	REAL250004792622	0	31	-1.0	-44.82	288.69	2.81	-42.01
CC(=CC(=O)[N-]S(=O)(=O)CCCF)C1=CC=CO1	REAL250004792623	0	31	-1.0	-49.41	285.92	2.31	-47.10
O=C([N-]S(=O)(=O)CCCF)C1=CC=NN1C(F)F	REAL250004792624	0	27	-1.0	-50.92	264.18	0.98	-49.94
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792625	0	36	-1.0	-53.66	310.89	4.05	-49.61
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004792626	0	36	-1.0	-48.14	315.32	1.98	-46.16
O=C([N-]S(=O)(=O)CCCF)C1CCCC2CC21	REAL250004792627	0	34	-1.0	-49.67	285.67	3.10	-46.57
O=C(CCCC1=CC=CN=C1)[N-]S(=O)(=O)CCCF	REAL250004792628	0	35	-1.0	-50.76	314.16	2.77	-47.99
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(CF)C=C1	REAL250004792629	0	30	-1.0	-53.04	282.03	3.21	-49.83
COC(C(=O)[N-]S(=O)(=O)CCCF)C1CCOC1	REAL250004792630	0	35	-1.0	-50.76	297.05	0.38	-50.38
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)CCCF	REAL250004792631	0	30	-1.0	-49.03	281.58	2.46	-46.57
COCCCOCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792632	0	37	-1.0	-46.73	327.12	-0.10	-46.83
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792633	0	33	-1.0	-51.00	304.14	0.30	-50.70
CC1=C(CC(=O)[N-]S(=O)(=O)CCCF)OC=C1	REAL250004792634	0	30	-1.0	-51.08	277.73	1.75	-49.33
O=C([N-]S(=O)(=O)CCCF)C1=CN=C2CCCN12	REAL250004792635	0	31	-1.0	-56.71	281.85	1.78	-54.93
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792636	0	35	-1.0	-47.35	303.38	2.80	-44.55
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)C(N)=N1	REAL250004792637	0	30	-1.0	-45.25	275.79	-0.58	-45.83
O=C([N-]S(=O)(=O)CCCF)C1=C2CCCCN2C=C1	REAL250004792638	0	35	-1.0	-59.72	302.15	3.51	-56.21
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(C2CC2)C=C1	REAL250004792639	0	34	-1.0	-52.60	303.25	4.49	-48.11
COC(C(=O)[N-]S(=O)(=O)CCCF)C1CCCC1	REAL250004792640	0	37	-1.0	-52.46	305.22	2.99	-49.47
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792641	0	37	-1.0	-51.29	322.17	4.86	-46.43
COC(C(=O)[N-]S(=O)(=O)CCCF)C1CCCCC1	REAL250004792642	0	40	-1.0	-52.60	324.24	3.59	-49.01
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792643	0	33	-1.0	-48.08	296.57	2.46	-45.62
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792644	0	33	-1.0	-50.56	279.87	2.21	-48.35
O=C([N-]S(=O)(=O)CCCF)C1CC2(C1)CCCCC2	REAL250004792645	0	40	-1.0	-49.94	322.82	4.19	-45.75
COCC1=CSC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792646	0	31	-1.0	-53.12	300.53	1.03	-52.09
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792647	0	34	-1.0	-53.74	286.87	2.11	-51.63
CC(CC(=O)[N-]S(=O)(=O)CCCF)C1CCCO1	REAL250004792648	0	37	-1.0	-48.94	306.44	1.59	-47.35
O=C([N-]S(=O)(=O)CCCF)C1=NOC2=C1COCC2	REAL250004792649	0	31	-1.0	-53.23	283.99	-0.13	-53.36
O=C([N-]S(=O)(=O)CCCF)C1=CN(C2CC2)N=N1	REAL250004792650	0	30	-1.0	-52.71	283.24	0.12	-52.59
O=C([N-]S(=O)(=O)CCCF)C1CCC2C(C1)C2(F)F	REAL250004792651	0	34	-1.0	-50.97	295.18	3.27	-47.70
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792652	0	30	-1.0	-46.11	278.85	2.16	-43.95
O=C(COCC(F)F)[N-]S(=O)(=O)CCCF	REAL250004792653	0	27	-1.0	-56.48	264.01	0.51	-55.97
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792654	0	37	-1.0	-49.43	307.75	3.41	-46.02
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792655	0	37	-1.0	-48.82	317.79	1.83	-46.99
O=C([N-]S(=O)(=O)CCCF)C1=NC=CC=C1F	REAL250004792656	0	26	-1.0	-59.41	254.45	0.56	-58.85
COCC1(C(=O)[N-]S(=O)(=O)CCCF)CCCCC1	REAL250004792657	0	40	-1.0	-51.60	322.45	2.42	-49.18
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)OC(C(F)F)=C1	REAL250004792658	0	30	-1.0	-48.17	289.42	2.04	-46.13
COCC(OC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792659	0	31	-1.0	-49.60	279.87	-0.60	-50.20
O=C([N-]S(=O)(=O)CCCF)C1=CN=C2COCCN12	REAL250004792660	0	32	-1.0	-52.75	287.24	0.30	-52.45
N#CC1(CC(=O)[N-]S(=O)(=O)CCCF)CCOCC1	REAL250004792661	0	35	-1.0	-51.42	300.68	0.55	-50.87
CC(CC(=O)[N-]S(=O)(=O)CCCF)C1=CC=CO1	REAL250004792662	0	33	-1.0	-47.13	295.26	2.43	-44.70
O=C([N-]S(=O)(=O)CCCF)C1C2CCCCCCC21	REAL250004792663	0	40	-1.0	-50.92	312.75	4.23	-46.69
O=C([N-]S(=O)(=O)CCCF)C1=CC2=NN=NN2C=C1	REAL250004792664	0	28	-1.0	-46.59	270.82	0.50	-46.09
O=C([N-]S(=O)(=O)CCCF)C1CCC(C2CC2)CC1	REAL250004792665	0	40	-1.0	-49.08	329.28	4.59	-44.49
CCCC(OCC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792666	0	36	-1.0	-50.78	313.86	2.51	-48.27
COC1CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792667	0	31	-1.0	-48.74	276.52	0.26	-48.48
O=C([N-]S(=O)(=O)CCCF)C1C2CC3=CC=CC=C3C21	REAL250004792668	0	35	-1.0	-50.65	302.94	4.68	-45.97
CCOC(C(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250004792669	0	34	-1.0	-52.46	300.54	2.74	-49.72
CSC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004792670	0	31	-1.0	-50.75	297.70	2.11	-48.64
O=C(C=CC1=CC=CS1)[N-]S(=O)(=O)CCCF	REAL250004792671	0	28	-1.0	-50.97	276.62	2.56	-48.41
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792672	0	36	-1.0	-54.34	314.24	4.29	-50.05
O=C([N-]S(=O)(=O)CCCF)C1=CN(C2CC2)N=C1	REAL250004792673	0	31	-1.0	-52.08	288.10	1.61	-50.47
CC(CC(=O)[N-]S(=O)(=O)CCCF)C1=CC=NC=C1	REAL250004792674	0	35	-1.0	-46.81	306.58	2.43	-44.38
O=C(CC1=CSC=N1)[N-]S(=O)(=O)CCCF	REAL250004792675	0	26	-1.0	-53.14	259.91	0.14	-53.00
O=C([N-]S(=O)(=O)CCCF)[C@@H]1COC(=O)N1	REAL250004792676	0	26	-1.0	-48.39	248.85	-3.43	-51.82
O=C(CN1C=CC(C(F)F)=N1)[N-]S(=O)(=O)CCCF	REAL250004792677	0	30	-1.0	-57.21	291.25	1.25	-55.96
CC1=CN2C=CN=C2C(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792678	0	33	-1.0	-61.45	301.87	3.84	-57.61
O=C([N-]S(=O)(=O)CCCF)C1CCCC2(CC2)C1	REAL250004792679	0	37	-1.0	-50.10	310.00	3.83	-46.27
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792680	0	33	-1.0	-49.06	296.29	2.15	-46.91
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792681	0	30	-1.0	-49.06	278.34	2.55	-46.51
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792681	1	31	0.0	-45.24	281.76	3.06	-42.18
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1C	REAL250004792682	0	34	-1.0	-53.49	298.07	2.39	-51.10
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792683	0	33	-1.0	-66.00	299.65	1.05	-64.95
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792684	0	27	-1.0	-47.33	268.01	1.04	-46.29
CC1=CC(CC(=O)[N-]S(=O)(=O)CCCF)=CC(C)=C1	REAL250004792685	0	36	-1.0	-50.42	319.25	4.29	-46.13
CCOC1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004792686	0	34	-1.0	-49.26	292.95	1.18	-48.08
CCN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792687	0	30	-1.0	-47.70	289.82	1.90	-45.80
CCCCC(C(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004792688	0	41	-1.0	-48.53	329.24	4.44	-44.09
COC(C(=O)[N-]S(=O)(=O)CCCF)C1CCC1	REAL250004792689	0	34	-1.0	-50.86	295.46	2.17	-48.69
O=C([N-]S(=O)(=O)CCCF)[C@H]1[C@@H]2COC[C@@H]21	REAL250004792690	0	29	-1.0	-48.83	262.82	0.10	-48.73
O=C([N-]S(=O)(=O)CCCF)C1CCC2(CC2)CC1	REAL250004792691	0	37	-1.0	-49.35	309.97	3.83	-45.52
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792692	0	27	-1.0	-57.50	273.03	0.55	-56.95
O=C([N-]S(=O)(=O)CCCF)C1=C(Cl)SC=C1	REAL250004792693	0	24	-1.0	-51.13	258.96	1.81	-49.32
CC(=CC(=O)[N-]S(=O)(=O)CCCF)C1=CC=CS1	REAL250004792694	0	31	-1.0	-48.62	294.97	3.28	-45.34
CN1C=C(CCC(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004792695	0	32	-1.0	-53.60	294.62	0.25	-53.35
CCOCCOCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792696	0	40	-1.0	-52.77	348.93	1.02	-51.75
CSC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=C(C)O1	REAL250004792697	0	31	-1.0	-50.13	300.81	2.30	-47.83
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792698	0	30	-1.0	-52.38	278.41	0.88	-51.50
COC1=NOC(CCC(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792699	0	33	-1.0	-45.40	305.76	-0.65	-46.05
O=C(CC1=CC(C2CC2)=NO1)[N-]S(=O)(=O)CCCF	REAL250004792700	0	33	-1.0	-50.44	303.52	2.65	-47.79
O=C([N-]S(=O)(=O)CCCF)C1=CSC=C1Cl	REAL250004792701	0	24	-1.0	-51.76	258.93	1.75	-50.01
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]1C1CCOCC1	REAL250004792702	0	38	-1.0	-51.92	321.54	2.26	-49.66
CCC(CC(=O)[N-]S(=O)(=O)CCCF)C(C)(C)C	REAL250004792703	0	41	-1.0	-48.43	312.85	3.17	-45.26
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792704	0	33	-1.0	-48.29	294.42	3.74	-44.55
COCC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CS1	REAL250004792705	0	31	-1.0	-53.54	295.84	1.03	-52.51
CN1C=CC2=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C21	REAL250004792706	0	34	-1.0	-56.88	307.74	4.14	-52.74
CC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792707	0	37	-1.0	-51.53	325.76	5.00	-46.53
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(C(F)F)O1	REAL250004792708	0	27	-1.0	-50.30	271.09	1.38	-48.92
O=C([N-]S(=O)(=O)CCCF)C1=C(C(F)F)N=CO1	REAL250004792709	0	26	-1.0	-49.74	258.91	-2.18	-51.92
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004792710	0	30	-1.0	-50.74	293.64	1.45	-49.29
O=C([N-]S(=O)(=O)CCCF)C1=CC=NC2=CC=NN21	REAL250004792711	0	29	-1.0	-52.07	275.25	1.44	-50.63
O=C([N-]S(=O)(=O)CCCF)C1=CN2CCOCC2=N1	REAL250004792712	0	32	-1.0	-58.74	290.55	0.02	-58.72
CCOC(C(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004792713	0	36	-1.0	-51.58	306.09	2.70	-48.88
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004792714	0	36	-1.0	-45.72	303.97	0.32	-45.40
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792715	0	33	-1.0	-46.08	287.65	-0.25	-46.33
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792716	0	26	-1.0	-47.39	250.54	0.31	-47.08
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792717	0	29	-1.0	-47.66	272.02	1.04	-46.62
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004792718	0	31	-1.0	-49.59	288.80	2.59	-47.00
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004792719	0	32	-1.0	-66.47	290.50	-1.91	-68.38
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792720	0	33	-1.0	-46.24	289.02	-0.88	-47.12
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C(F)=C1F	REAL250004792721	0	30	-1.0	-56.90	285.17	3.16	-53.74
O=C([N-]S(=O)(=O)CCCF)[C@H]1CCC(=O)O1	REAL250004792722	0	27	-1.0	-54.31	254.92	1.23	-53.08
CC(=O)N[C@H](CC(C)C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792723	0	39	-1.0	-59.16	327.85	1.59	-57.57
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)CCCF)N=C2C=C1	REAL250004792724	0	33	-1.0	-59.84	304.18	3.36	-56.48
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792725	0	29	-1.0	-48.59	268.58	-0.76	-49.35
O=C([N-]S(=O)(=O)CCCF)C1=NC=C2C=CC=CN21	REAL250004792726	0	30	-1.0	-60.39	279.72	2.71	-57.68
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792727	0	32	-1.0	-48.27	291.89	1.63	-46.64
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004792728	0	30	-1.0	-51.70	283.96	2.73	-48.97
O=C([N-]S(=O)(=O)CCCF)C12CC1CCCC2	REAL250004792729	0	34	-1.0	-52.12	286.01	3.10	-49.02
O=C([N-]S(=O)(=O)CCCF)C1(C(F)F)CCC1	REAL250004792730	0	30	-1.0	-53.29	272.38	2.28	-51.01
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1CCCCO1	REAL250004792731	0	40	-1.0	-52.24	321.44	2.95	-49.29
CN1N=C(C(=O)[N-]S(=O)(=O)CCCF)C2=CC=CC=C21	REAL250004792732	0	33	-1.0	-61.45	303.78	2.22	-59.23
CC1OC(C)C(C(=O)[N-]S(=O)(=O)CCCF)C1C	REAL250004792733	0	37	-1.0	-51.41	305.82	2.01	-49.40
CN1C(=O)CN(CC(=O)[N-]S(=O)(=O)CCCF)C1=O	REAL250004792734	0	32	-1.0	-52.75	299.21	-0.07	-52.82
O=C([N-]S(=O)(=O)CCCF)[C@]12CCC[C@H]1OCC2	REAL250004792735	0	35	-1.0	-50.23	293.45	1.09	-49.14
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792736	0	33	-1.0	-53.07	284.72	1.33	-51.74
CSC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CO1	REAL250004792737	0	28	-1.0	-52.57	281.25	1.50	-51.07
O=C([N-]S(=O)(=O)CCCF)C1=COC(C(F)F)=C1	REAL250004792738	0	27	-1.0	-53.28	271.84	1.40	-51.88
O=C([N-]S(=O)(=O)CCCF)C1CC(C2CC2)C1	REAL250004792739	0	34	-1.0	-50.72	295.17	3.42	-47.30
CSCCCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792740	0	39	-1.0	-48.52	347.15	4.33	-44.19
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792741	0	34	-1.0	-63.64	297.04	0.72	-62.92
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004792742	0	31	-1.0	-49.79	295.08	3.29	-46.50
O=C([N-]S(=O)(=O)CCCF)C1(F)CCOCC1	REAL250004792743	0	31	-1.0	-47.35	274.64	0.11	-47.24
CC1C(C(=O)[N-]S(=O)(=O)CCCF)C1C1CC1	REAL250004792744	0	34	-1.0	-50.25	288.92	3.48	-46.77
O=C([N-]S(=O)(=O)CCCF)C1CCCC12CC2	REAL250004792745	0	34	-1.0	-50.93	290.06	3.05	-47.88
CC1(C(=O)[N-]S(=O)(=O)CCCF)CC2CCC1C2	REAL250004792746	0	37	-1.0	-52.55	297.41	3.14	-49.41
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1C	REAL250004792747	0	33	-1.0	-49.22	293.50	0.56	-48.66
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792748	0	33	-1.0	-45.70	288.13	1.73	-43.97
COCCN1C=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004792749	0	34	-1.0	-50.10	313.66	0.00	-50.10
O=C(CC1(C2=CC=CC=C2)CC1)[N-]S(=O)(=O)CCCF	REAL250004792750	0	37	-1.0	-49.36	324.16	4.85	-44.51
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792751	0	30	-1.0	-61.41	277.40	0.88	-60.53
CC1CC(C(=O)[N-]S(=O)(=O)CCCF)C(C)O1	REAL250004792752	0	34	-1.0	-47.22	288.64	0.73	-46.49
O=C([N-]S(=O)(=O)CCCF)C1CC2CC1C1CC12	REAL250004792753	0	35	-1.0	-49.62	280.03	2.89	-46.73
CCN1C=C(C(=O)[N-]S(=O)(=O)CCCF)C(C)=N1	REAL250004792754	0	33	-1.0	-53.42	298.11	1.52	-51.90
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004792755	0	30	-1.0	-46.47	292.25	1.48	-44.99
O=C([N-]S(=O)(=O)CCCF)C1=CN=CC(C(F)F)=C1	REAL250004792756	0	29	-1.0	-53.46	283.25	1.51	-51.95
CCOC(C(=O)[N-]S(=O)(=O)CCCF)C1CCOC1	REAL250004792757	0	38	-1.0	-50.49	323.66	1.47	-49.02
CC(C(=O)[N-]S(=O)(=O)CCCF)C(C)C(C)(C)C	REAL250004792758	0	41	-1.0	-48.95	310.78	3.09	-45.86
O=C(C=CCCC1=CC=CC=C1)[N-]S(=O)(=O)CCCF	REAL250004792759	0	37	-1.0	-50.31	332.50	5.16	-45.15
CCC1(C(=O)[N-]S(=O)(=O)CCCF)CCNC1=O	REAL250004792760	0	34	-1.0	-48.83	287.39	-0.61	-49.44
COC1=CN=C(C(=O)[N-]S(=O)(=O)CCCF)C(F)=C1	REAL250004792761	0	30	-1.0	-56.16	283.96	-0.18	-56.34
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004792762	0	36	-1.0	-48.28	320.18	2.31	-45.97
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792763	0	29	-1.0	-56.16	275.05	1.18	-54.98
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792764	0	29	-1.0	-43.92	271.69	1.17	-42.75
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792765	0	38	-1.0	-51.28	329.49	2.65	-48.63
N#CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CO1	REAL250004792766	0	25	-1.0	-46.38	257.60	0.82	-45.56
O=C([N-]S(=O)(=O)CCCF)C1=CN(C(F)F)N=C1	REAL250004792767	0	27	-1.0	-49.78	271.04	0.22	-49.56
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004792768	0	33	-1.0	-51.66	310.05	3.67	-47.99
CCOCCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792769	0	39	-1.0	-49.73	336.44	2.35	-47.38
O=C([N-]S(=O)(=O)CCCF)C1=NC=C2CCCCN21	REAL250004792770	0	34	-1.0	-55.97	296.46	2.29	-53.68
CC1=CON=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792771	0	26	-1.0	-54.04	249.78	0.18	-53.86
O=C([N-]S(=O)(=O)CCCF)C1CCC12CCOCC2	REAL250004792772	0	38	-1.0	-47.45	301.80	1.87	-45.58
O=C([N-]S(=O)(=O)CCCF)C1=CN2C=CN=C2N=C1	REAL250004792773	0	29	-1.0	-46.89	275.59	3.50	-43.39
O=C([N-]S(=O)(=O)CCCF)C1=CC2=NC=CC=C2C=C1	REAL250004792774	0	32	-1.0	-59.42	295.15	2.77	-56.65
CCOC(C(=O)[N-]S(=O)(=O)CCCF)C1CCCC1	REAL250004792775	0	40	-1.0	-51.63	333.87	3.92	-47.71
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792776	0	34	-1.0	-50.95	296.04	3.47	-47.48
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1C	REAL250004792777	0	33	-1.0	-52.09	295.80	1.40	-50.69
O=C([N-]S(=O)(=O)CCCF)C1=CN(CC2CC2)N=C1	REAL250004792778	0	34	-1.0	-51.37	311.27	2.52	-48.85
O=C([N-]S(=O)(=O)CCCF)C1=CN=C2C=CNC2=C1	REAL250004792779	0	30	-1.0	-54.75	280.03	0.51	-54.24
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCF)N=C1	REAL250004792780	0	35	-1.0	-54.86	312.80	2.76	-52.10
O=C([N-]S(=O)(=O)CCCF)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004792781	0	35	-1.0	-55.08	292.12	1.97	-53.11
CSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792782	0	29	-1.0	-54.22	283.14	-0.19	-54.41
CN1N=NC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792783	0	25	-1.0	-52.38	247.73	-2.03	-54.41
O=C([N-]S(=O)(=O)CCCF)C1=CN=C(C2CC2)O1	REAL250004792784	0	30	-1.0	-52.46	284.42	-0.16	-52.62
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004792785	0	29	-1.0	-51.33	273.84	-1.43	-52.76
CN1CCC(CC(=O)[N-]S(=O)(=O)CCCF)C1=O	REAL250004792786	0	34	-1.0	-63.81	295.81	1.82	-61.99
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792787	0	39	-1.0	-51.72	312.74	3.52	-48.20
O=C([N-]S(=O)(=O)CCCF)C1=C(C2CC2)SC=N1	REAL250004792788	0	30	-1.0	-56.07	286.95	1.45	-54.62
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004792789	0	33	-1.0	-49.69	306.93	3.44	-46.25
O=C(CC1=CC=C(F)C=N1)[N-]S(=O)(=O)CCCF	REAL250004792790	0	29	-1.0	-51.97	276.29	1.44	-50.53
O=C(C=CC1=CC=CC=C1F)[N-]S(=O)(=O)CCCF	REAL250004792791	0	31	-1.0	-54.82	291.88	3.52	-51.30
O=C(C=CC1=CC=C(F)C=C1)[N-]S(=O)(=O)CCCF	REAL250004792792	0	31	-1.0	-48.75	292.77	3.55	-45.20
O=C([N-]S(=O)(=O)CCCF)C1=CC=CN2N=CC=C12	REAL250004792793	0	30	-1.0	-53.80	279.14	2.46	-51.34
O=C(CC1CCNC1=O)[N-]S(=O)(=O)CCCF	REAL250004792794	0	31	-1.0	-62.74	275.42	-0.53	-63.27
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792795	0	30	-1.0	-50.55	272.34	-2.23	-52.78
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)CCCF)CC2)=C1	REAL250004792796	0	33	-1.0	-47.38	300.17	2.94	-44.44
CN1C=NC(C(=O)[N-]S(=O)(=O)CCCF)=CC1=O	REAL250004792797	0	29	-1.0	-59.32	275.17	0.78	-58.54
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004792798	0	36	-1.0	-52.45	308.01	-0.62	-53.07
O=C([N-]S(=O)(=O)CCCF)C12CCC[NH+](CCC1)C2	REAL250004792799	0	40	0.0	-58.24	311.07	2.87	-55.37
CCCC(CC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792800	0	35	-1.0	-48.51	294.02	2.75	-45.76
O=C([N-]S(=O)(=O)CCCF)C1C2(CC2)C12CC2	REAL250004792801	0	32	-1.0	-51.97	291.88	3.73	-48.24
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)CCCF)OC1	REAL250004792802	0	40	-1.0	-51.94	327.33	2.93	-49.01
CC(C)(CC(=O)[N-]S(=O)(=O)CCCF)CC(F)F	REAL250004792803	0	35	-1.0	-46.16	294.18	2.50	-43.66
O=C([N-]S(=O)(=O)CCCF)C1CCC=CCC1	REAL250004792804	0	34	-1.0	-48.91	284.61	3.03	-45.88
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1C	REAL250004792805	0	34	-1.0	-57.55	300.03	3.23	-54.32
CC(C)N1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792806	0	37	-1.0	-48.08	311.09	1.40	-46.68
CC1(C(=O)[N-]S(=O)(=O)CCCF)CC(F)(F)C1	REAL250004792807	0	30	-1.0	-50.95	273.15	1.95	-49.00
CC(C)OC1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004792808	0	37	-1.0	-48.08	308.21	2.85	-45.23
C[C@@]1(C(=O)[N-]S(=O)(=O)CCCF)CCC(=O)N1	REAL250004792809	0	31	-1.0	-47.27	277.58	-1.51	-48.78
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792810	0	33	-1.0	-58.25	294.29	1.78	-56.47
O=C(C=CC1=CSC=C1)[N-]S(=O)(=O)CCCF	REAL250004792811	0	28	-1.0	-51.10	276.46	2.44	-48.66
O=C(CC1=CC=C(Cl)C=N1)[N-]S(=O)(=O)CCCF	REAL250004792812	0	29	-1.0	-51.71	286.63	1.85	-49.86
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)CCCF)=CO1	REAL250004792813	0	35	-1.0	-52.80	315.06	-0.55	-53.35
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)CCCF	REAL250004792814	0	34	-1.0	-48.77	300.93	3.79	-44.98
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792815	0	33	-1.0	-45.67	278.27	2.18	-43.49
CC1(C)COC(CCC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792816	0	40	-1.0	-49.58	334.81	2.20	-47.38
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)CCCF)(C1)C2	REAL250004792817	0	40	-1.0	-51.08	337.33	4.36	-46.72
CC1COC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792818	0	31	-1.0	-53.09	273.23	1.07	-52.02
O=C([N-]S(=O)(=O)CCCF)C1CC2CCC(C1)S2	REAL250004792819	0	35	-1.0	-41.90	274.76	2.64	-39.26
O=C([N-]S(=O)(=O)CCCF)[C@@H]1CCO[C@H]1C1CC1	REAL250004792820	0	35	-1.0	-48.95	301.33	1.83	-47.12
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792821	0	36	-1.0	-59.16	320.51	2.43	-56.73
CC1(C)COC(CC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792822	0	37	-1.0	-53.50	313.17	2.09	-51.41
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792823	0	34	-1.0	-50.41	292.34	0.48	-49.93
O=C(CNC(=O)N1CCCC1)[N-]S(=O)(=O)CCCF	REAL250004792824	0	36	-1.0	-48.05	314.80	-0.33	-48.38
O=C(CC1CCC2(CCC2)O1)[N-]S(=O)(=O)CCCF	REAL250004792825	0	38	-1.0	-55.59	320.44	2.98	-52.61
C=C1CCC(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792826	0	34	-1.0	-48.93	290.96	2.97	-45.96
O=C([N-]S(=O)(=O)CCCF)C1CCOC2(CCC2)C1	REAL250004792827	0	38	-1.0	-49.49	314.28	1.99	-47.50
O=C([N-]S(=O)(=O)CCCF)C1CCC=CCCC1	REAL250004792828	0	37	-1.0	-48.71	297.02	3.37	-45.34
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792829	0	34	-1.0	-52.78	298.42	2.43	-50.35
O=C([N-]S(=O)(=O)CCCF)C1=CC=NN1C1CC1	REAL250004792830	0	31	-1.0	-50.42	284.37	2.19	-48.23
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792831	0	29	-1.0	-44.67	271.85	1.16	-43.51
CC(C(=O)[N-]S(=O)(=O)CCCF)C1CCCO1	REAL250004792832	0	34	-1.0	-49.74	284.78	1.69	-48.05
O=C([N-]S(=O)(=O)CCCF)C1CC2(C1)CC(F)(F)C2	REAL250004792833	0	34	-1.0	-48.04	305.27	3.31	-44.73
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004792834	0	32	-1.0	-49.79	302.68	1.47	-48.32
O=C(COCC1=CC=CC=N1)[N-]S(=O)(=O)CCCF	REAL250004792835	0	33	-1.0	-52.54	303.67	1.55	-50.99
CCN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792836	0	31	-1.0	-51.69	296.10	3.73	-47.96
O=C([N-]S(=O)(=O)CCCF)C1(C2CC2)CCC1	REAL250004792837	0	34	-1.0	-50.37	286.62	3.22	-47.15
COC1(C(=O)[N-]S(=O)(=O)CCCF)CCSC1	REAL250004792838	0	32	-1.0	-44.71	284.91	0.55	-44.16
O=C([N-]S(=O)(=O)CCCF)C1=CC=CN=C1C(F)F	REAL250004792839	0	29	-1.0	-51.63	277.62	1.36	-50.27
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792840	0	36	-1.0	-58.34	315.10	2.69	-55.65
O=C([N-]S(=O)(=O)CCCF)C1(C2CCCCC2)CC1	REAL250004792841	0	40	-1.0	-51.50	324.40	4.59	-46.91
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792842	0	30	-1.0	-56.67	281.90	1.43	-55.24
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792843	0	35	-1.0	-49.90	299.09	1.36	-48.54
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792844	0	34	-1.0	-60.88	296.16	-1.46	-62.34
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792845	0	34	-1.0	-49.85	288.72	2.85	-47.00
C#CCSCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792846	0	26	-1.0	-50.51	266.72	1.83	-48.68
O=C(C[C@@H]1C[C@H]1C1=CC=CC=C1)[N-]S(=O)(=O)CCCF	REAL250004792847	0	37	-1.0	-50.14	324.76	5.10	-45.04
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792848	0	31	-1.0	-56.87	291.98	1.07	-55.80
O=C([N-]S(=O)(=O)CCCF)C1C2CCC(=O)C21	REAL250004792849	0	30	-1.0	-46.92	264.85	1.53	-45.39
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792850	0	31	-1.0	-60.36	290.42	-1.54	-61.90
CC1=NNC2=C(C(=O)[N-]S(=O)(=O)CCCF)C=CC=C12	REAL250004792851	0	33	-1.0	-57.35	300.44	1.75	-55.60
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC(C)=C1C#N	REAL250004792852	0	34	-1.0	-46.95	313.10	3.78	-43.17
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792853	0	34	-1.0	-46.82	298.42	1.33	-45.49
CN1C=C(C(=O)[N-]S(=O)(=O)CCCF)N(C)C1=O	REAL250004792854	0	31	-1.0	-50.83	285.69	1.02	-49.81
O=C(CC1=CON=C1)[N-]S(=O)(=O)CCCF	REAL250004792855	0	26	-1.0	-47.67	251.41	0.37	-47.30
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)CCCF	REAL250004792856	0	28	-1.0	-45.46	267.36	0.14	-45.32
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792857	0	31	-1.0	-59.05	290.90	2.93	-56.12
O=C(CC1CC=CCC1)[N-]S(=O)(=O)CCCF	REAL250004792858	0	34	-1.0	-48.86	288.42	3.12	-45.74
O=C([N-]S(=O)(=O)CCCF)C1=NC=CC2=CC=CN=C21	REAL250004792859	0	31	-1.0	-66.84	289.14	1.26	-65.58
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CCCF)CCO1	REAL250004792860	0	40	-1.0	-49.52	328.63	2.24	-47.28
O=C(CC1CCCC1(F)F)[N-]S(=O)(=O)CCCF	REAL250004792861	0	33	-1.0	-55.64	289.13	2.63	-53.01
O=C(CC1CCC(C2CC2)O1)[N-]S(=O)(=O)CCCF	REAL250004792862	0	38	-1.0	-55.02	325.28	3.29	-51.73
O=C([N-]S(=O)(=O)CCCF)C1CC[C@@H]2C[C@@H]2CC1	REAL250004792863	0	37	-1.0	-49.28	301.75	3.78	-45.50
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792864	0	31	-1.0	-48.24	290.88	3.39	-44.85
CCCCC1(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792865	0	36	-1.0	-51.84	312.32	3.51	-48.33
CC1=CC(CC(=O)[N-]S(=O)(=O)CCCF)=NO1	REAL250004792866	0	29	-1.0	-55.96	272.59	1.16	-54.80
COC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CN=C1F	REAL250004792867	0	30	-1.0	-49.63	284.92	0.97	-48.66
CC1=CC(Cl)=NC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792868	0	29	-1.0	-52.00	288.26	1.58	-50.42
CC1(C2=CC=CC=C2C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792869	0	37	-1.0	-51.51	318.18	4.91	-46.60
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792870	0	41	-1.0	-44.41	307.35	3.65	-40.76
N#CC1(C(=O)[N-]S(=O)(=O)CCCF)CCSCC1	REAL250004792871	0	32	-1.0	-42.75	292.09	2.02	-40.73
O=C([N-]S(=O)(=O)CCCF)[C@]12C[C@H]1COC21CCC1	REAL250004792872	0	36	-1.0	-48.60	307.45	2.05	-46.55
CC1=NOC(CC(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792873	0	29	-1.0	-49.69	273.36	1.16	-48.53
CC1=CC(C#N)=CC(C)=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792874	0	34	-1.0	-48.47	315.29	3.61	-44.86
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792875	0	33	-1.0	-46.91	286.71	2.49	-44.42
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792876	0	34	-1.0	-49.62	307.87	2.00	-47.62
O=C([N-]S(=O)(=O)CCCF)C1=CC2=CC=CN2C=N1	REAL250004792877	0	30	-1.0	-58.57	281.94	3.73	-54.84
C=CC1(CC(=O)[N-]S(=O)(=O)CCCF)CCCCC1	REAL250004792878	0	40	-1.0	-46.96	312.83	3.66	-43.30
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792879	0	33	-1.0	-48.38	304.45	2.40	-45.98
CC1=C2C=C(C(=O)[N-]S(=O)(=O)CCCF)OC2=CC=C1	REAL250004792880	0	33	-1.0	-53.53	304.51	3.31	-50.22
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792881	0	36	-1.0	-58.20	318.68	2.13	-56.07
O=C([N-]S(=O)(=O)CCCF)C1=CN(C2CCC2)N=C1	REAL250004792882	0	34	-1.0	-51.64	303.77	2.06	-49.58
O=C([N-]S(=O)(=O)CCCF)C1=CC2=NC=CC=C2O1	REAL250004792883	0	29	-1.0	-53.73	278.38	0.87	-52.86
O=C([N-]S(=O)(=O)CCCF)C1=CC=NN1C1CCC1	REAL250004792884	0	34	-1.0	-50.23	298.54	2.87	-47.36
CC1=C(C=CC(=O)[N-]S(=O)(=O)CCCF)SC=N1	REAL250004792885	0	30	-1.0	-50.75	291.16	1.26	-49.49
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC2=C1OCC2	REAL250004792886	0	32	-1.0	-61.58	288.98	3.09	-58.49
CC1=CC(CCC(=O)[N-]S(=O)(=O)CCCF)=NO1	REAL250004792887	0	32	-1.0	-50.31	294.74	1.89	-48.42
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792888	0	39	0.0	-39.55	310.08	2.73	-36.82
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792888	1	39	0.0	-40.69	311.02	2.77	-37.92
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792888	1	38	-1.0	-51.60	309.94	0.74	-50.86
O=C(C=CC1=CN=CC(F)=C1)[N-]S(=O)(=O)CCCF	REAL250004792889	0	30	-1.0	-47.64	287.66	1.78	-45.86
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792890	0	34	-1.0	-48.32	292.69	0.89	-47.43
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792891	0	36	-1.0	-50.60	310.46	4.02	-46.58
COC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NC=N1	REAL250004792892	0	29	-1.0	-49.36	277.22	-1.25	-50.61
COC1=NC=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004792893	0	29	-1.0	-51.26	277.06	-3.03	-54.29
O=C([N-]S(=O)(=O)CCCF)[C@@H]1CSCC(=O)N1	REAL250004792894	0	29	-1.0	-45.32	276.12	-1.36	-46.68
CC(C)(CC(=O)[N-]S(=O)(=O)CCCF)C(F)F	REAL250004792895	0	32	-1.0	-44.56	279.59	1.95	-42.61
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792896	0	31	-1.0	-49.55	275.98	-0.04	-49.59
O=C([N-]S(=O)(=O)CCCF)C1=CC(C(F)F)=NC=N1	REAL250004792897	0	28	-1.0	-48.56	278.31	1.18	-47.38
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(F)O1	REAL250004792898	0	24	-1.0	-45.93	242.91	0.40	-45.53
O=C([N-]S(=O)(=O)CCCF)C1CCCCC1F	REAL250004792899	0	33	-1.0	-51.92	283.81	2.60	-49.32
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792900	0	39	-1.0	-51.54	310.60	3.07	-48.47
CC1=CN=C(C(=O)[N-]S(=O)(=O)CCCF)C(C)=C1	REAL250004792901	0	32	-1.0	-54.59	287.39	1.75	-52.84
CC(C)C1(C(=O)[N-]S(=O)(=O)CCCF)COC1	REAL250004792902	0	34	-1.0	-50.00	284.05	0.25	-49.75
O=C([N-]S(=O)(=O)CCCF)C1=C2C=COC2=CC=N1	REAL250004792903	0	29	-1.0	-57.70	275.12	0.79	-56.91
O=C([N-]S(=O)(=O)CCCF)C12CCOC1CCCC2	REAL250004792904	0	38	-1.0	-50.96	303.24	1.87	-49.09
CC1=CN=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1C	REAL250004792905	0	32	-1.0	-56.43	288.63	1.69	-54.74
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792906	0	40	0.0	-68.35	331.96	2.70	-65.65
O=C([N-]S(=O)(=O)CCCF)C1=CN=C(F)C(Cl)=C1	REAL250004792907	0	26	-1.0	-41.62	271.65	1.03	-40.59
O=C([N-]S(=O)(=O)CCCF)C1=CN2CCCCC2=N1	REAL250004792908	0	34	-1.0	-60.31	299.64	2.40	-57.91
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792909	0	34	-1.0	-49.80	304.84	2.63	-47.17
O=C(CC1CCCOCC1)[N-]S(=O)(=O)CCCF	REAL250004792910	0	37	-1.0	-47.57	299.33	1.25	-46.32
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004792911	0	31	-1.0	-51.34	292.79	1.50	-49.84
CC12CCC(C(=O)[N-]S(=O)(=O)CCCF)(CC1)CO2	REAL250004792912	0	38	-1.0	-49.22	311.10	1.68	-47.54
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792913	0	39	-1.0	-50.36	312.79	3.44	-46.92
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCCF)SN=N1	REAL250004792914	0	31	-1.0	-43.49	294.45	0.77	-42.72
CC(C)CC1(C(=O)[N-]S(=O)(=O)CCCF)COC1	REAL250004792915	0	37	-1.0	-49.88	304.96	1.09	-48.79
CC1(C2=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C2)CC1	REAL250004792916	0	37	-1.0	-54.50	320.52	4.86	-49.64
CN1C=C(CC(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004792917	0	29	-1.0	-61.01	272.46	-0.48	-61.49
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792918	0	32	-1.0	-46.62	294.76	1.94	-44.68
CC1(C)C(CC(=O)[N-]S(=O)(=O)CCCF)C1(C)C	REAL250004792919	0	39	-1.0	-50.29	319.36	3.61	-46.68
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)CCCF)C2)C1	REAL250004792920	0	40	-1.0	-49.46	329.38	4.14	-45.32
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCCF)CC(C)(C)C1	REAL250004792921	0	42	-1.0	-50.32	333.40	4.00	-46.32
CC(C)CC(C(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004792922	0	41	-1.0	-48.47	325.77	4.36	-44.11
CC1(C)C2CCC(C2)C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792923	0	40	-1.0	-51.18	310.83	3.66	-47.52
C[C@@H](C(=O)[N-]S(=O)(=O)CCCF)N1C=NN=N1	REAL250004792924	0	28	-1.0	-41.13	262.71	-0.41	-41.54
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792925	0	30	-1.0	-48.88	276.04	-1.70	-50.58
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004792926	0	34	-1.0	-46.39	294.56	2.95	-43.44
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C(F)=C1	REAL250004792927	0	28	-1.0	-50.86	279.40	2.84	-48.02
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=N1	REAL250004792928	0	30	-1.0	-55.94	286.16	-2.55	-58.49
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792929	0	30	-1.0	-64.49	284.81	-2.73	-67.22
CC1(OCC(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004792930	0	37	-1.0	-52.54	310.02	2.65	-49.89
O=C([N-]S(=O)(=O)CCCF)C1=CC2=CC=CC=C2C=N1	REAL250004792931	0	32	-1.0	-58.73	296.12	2.76	-55.97
O=C(CCC1CC(F)(F)C1)[N-]S(=O)(=O)CCCF	REAL250004792932	0	33	-1.0	-46.63	299.36	3.00	-43.63
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)N=C1F	REAL250004792933	0	29	-1.0	-52.69	276.67	1.07	-51.62
O=C([N-]S(=O)(=O)CCCF)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004792934	0	32	-1.0	-49.74	278.30	0.82	-48.92
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792935	0	36	-1.0	-48.29	309.55	3.46	-44.83
O=C(COC1=CC=C(F)C=N1)[N-]S(=O)(=O)CCCF	REAL250004792936	0	30	-1.0	-49.78	289.27	0.26	-49.52
CC1(C)COCC(CC(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004792937	0	38	-1.0	-53.13	318.85	1.19	-51.94
CC1(C)CC(C(=O)[N-]S(=O)(=O)CCCF)CCO1	REAL250004792938	0	37	-1.0	-49.77	304.39	1.27	-48.50
O=C(CCCCC(F)(F)F)[N-]S(=O)(=O)CCCF	REAL250004792939	0	32	-1.0	-46.37	299.05	2.70	-43.67
O=C([N-]S(=O)(=O)CCCF)[C@H]1C[C@@H](OC(F)F)C1	REAL250004792940	0	31	-1.0	-50.30	288.68	0.61	-49.69
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792941	0	36	-1.0	-48.36	302.51	3.32	-45.04
O=C([N-]S(=O)(=O)CCCF)[C@@H]1CCC[C@H]1C1CC1	REAL250004792942	0	37	-1.0	-51.20	308.02	3.83	-47.37
COC1CCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792943	0	34	-1.0	-54.39	291.71	1.15	-53.24
O=C([N-]S(=O)(=O)CCCF)C1CC2CCCC21	REAL250004792944	0	34	-1.0	-49.50	280.98	2.96	-46.54
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792945	0	33	-1.0	-54.82	297.96	1.93	-52.89
CCC1=NC(C(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004792946	0	29	-1.0	-54.63	283.19	0.68	-53.95
O=C([N-]S(=O)(=O)CCCF)C1CCC2CC2CC1	REAL250004792947	0	37	-1.0	-49.32	302.00	3.78	-45.54
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)CCCF	REAL250004792948	0	37	-1.0	-47.83	302.38	3.63	-44.20
O=C([N-]S(=O)(=O)CCCF)C1=CCCOCC1	REAL250004792949	0	32	-1.0	-51.01	276.94	0.92	-50.09
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004792950	0	37	-1.0	-52.27	305.70	3.54	-48.73
COCC1(C(=O)[N-]S(=O)(=O)CCCF)CCCCO1	REAL250004792951	0	38	-1.0	-51.58	316.83	0.44	-51.14
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)CCCF	REAL250004792952	0	30	-1.0	-50.90	281.24	1.72	-49.18
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(C2CC2)O1	REAL250004792953	0	31	-1.0	-53.09	289.88	2.71	-50.38
CN1N=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1C(F)F	REAL250004792954	0	30	-1.0	-56.00	287.10	0.70	-55.30
CC1(CCC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792955	0	33	-1.0	-48.29	285.88	2.68	-45.61
O=C([N-]S(=O)(=O)CCCF)C1=CN=C2SCCN12	REAL250004792956	0	29	-1.0	-53.39	280.87	1.50	-51.89
O=C([N-]S(=O)(=O)CCCF)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004792957	0	35	-1.0	-52.53	291.99	3.62	-48.91
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792958	0	37	-1.0	-50.45	304.43	3.60	-46.85
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792959	0	36	-1.0	-51.64	309.81	4.47	-47.17
CC(=O)N1CSC[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004792960	0	32	-1.0	-59.63	293.59	1.30	-58.33
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792961	0	30	-1.0	-68.24	278.91	1.89	-66.35
O=C(CC1=NOC(C2CC2)=C1)[N-]S(=O)(=O)CCCF	REAL250004792962	0	33	-1.0	-55.87	304.24	2.74	-53.13
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)CCCF	REAL250004792963	0	31	-1.0	-51.60	286.36	3.48	-48.12
O=C(C=CC1=CC=CC(F)=C1)[N-]S(=O)(=O)CCCF	REAL250004792964	0	31	-1.0	-50.30	292.77	3.55	-46.75
O=C(COC1CCCCCC1)[N-]S(=O)(=O)CCCF	REAL250004792965	0	40	-1.0	-51.09	325.10	3.32	-47.77
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004792966	0	37	-1.0	-49.68	296.97	3.53	-46.15
COC1(C(=O)[N-]S(=O)(=O)CCCF)CCCCCC1	REAL250004792967	0	40	-1.0	-49.37	313.22	2.20	-47.17
CC(=O)NC(C)(C(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004792968	0	39	-1.0	-47.08	319.18	0.59	-46.49
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC=C1C1CCC1	REAL250004792969	0	37	-1.0	-54.56	315.04	4.82	-49.74
CC1(C2=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C2)CC1	REAL250004792970	0	37	-1.0	-52.50	320.50	4.87	-47.63
O=C([N-]S(=O)(=O)CCCF)C1=NC=CC2=NC=NC=C21	REAL250004792971	0	30	-1.0	-48.37	280.81	0.56	-47.81
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792972	0	29	-1.0	-48.55	272.56	0.94	-47.61
CN1N=CC(Cl)=C1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004792973	0	30	-1.0	-48.20	293.20	0.98	-47.22
O=C([N-]S(=O)(=O)CCCF)C1=CN2CCOCC2=C1	REAL250004792974	0	33	-1.0	-57.31	295.96	1.15	-56.16
COC1(CC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004792975	0	31	-1.0	-52.13	277.08	1.48	-50.65
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)CCCF	REAL250004792976	0	37	-1.0	-48.99	304.01	3.82	-45.17
CC1=NSC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792977	0	26	-1.0	-47.14	261.79	0.53	-46.61
O=C([N-]S(=O)(=O)CCCF)C1=C2C=CC=CN2C=N1	REAL250004792978	0	30	-1.0	-66.29	280.58	3.50	-62.79
CC1=CC=CN2N=C(C(=O)[N-]S(=O)(=O)CCCF)C=C12	REAL250004792979	0	33	-1.0	-61.00	304.61	2.57	-58.43
CCOCCOCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792980	0	37	-1.0	-48.21	327.43	0.25	-47.96
CC1(OCC(=O)[N-]S(=O)(=O)CCCF)CCOCC1	REAL250004792981	0	38	-1.0	-52.27	316.19	0.89	-51.38
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]1C1CCCO1	REAL250004792982	0	35	-1.0	-54.02	304.99	1.75	-52.27
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCNC(=O)C1	REAL250004792983	0	34	-1.0	-54.57	291.96	-1.15	-55.72
CC1=CSC(CC(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004792984	0	30	-1.0	-48.50	288.30	2.75	-45.75
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C(C)(C)C	REAL250004792985	0	39	-1.0	-45.89	321.03	1.01	-44.88
O=C([N-]S(=O)(=O)CCCF)C1CC=CCO1	REAL250004792986	0	29	-1.0	-52.32	262.49	1.13	-51.19
O=C(CC1CC(F)C1)[N-]S(=O)(=O)CCCF	REAL250004792987	0	30	-1.0	-51.04	270.86	2.14	-48.90
O=C([N-]S(=O)(=O)CCCF)C1CC2(CC2(F)F)C1	REAL250004792988	0	31	-1.0	-44.82	288.69	2.81	-42.01
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC=C1C1CC1	REAL250004792989	0	34	-1.0	-53.73	297.84	4.39	-49.34
O=C(C=CC1=NC=CS1)[N-]S(=O)(=O)CCCF	REAL250004792990	0	27	-1.0	-49.90	273.99	0.84	-49.06
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1C	REAL250004792991	0	34	-1.0	-52.77	303.51	2.44	-50.33
COC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CS1	REAL250004792992	0	28	-1.0	-58.57	275.12	1.62	-56.95
O=C([N-]S(=O)(=O)CCCF)C1C(F)(F)C12CCC2	REAL250004792993	0	31	-1.0	-48.48	285.16	2.83	-45.65
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792994	0	33	-1.0	-48.11	293.84	2.76	-45.35
COCC1(CC(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004792995	0	40	-1.0	-48.98	325.93	2.20	-46.78
C#CCC1(C(=O)[N-]S(=O)(=O)CCCF)CCCCO1	REAL250004792996	0	36	-1.0	-50.24	308.78	2.24	-48.00
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004792997	0	33	-1.0	-49.11	294.21	0.24	-48.87
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)CCCF	REAL250004792998	0	28	-1.0	-50.12	267.02	1.16	-48.96
C[C@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004792999	0	42	-1.0	-49.03	335.46	4.46	-44.57
CC1=CC(COCC(=O)[N-]S(=O)(=O)CCCF)=NO1	REAL250004793000	0	33	-1.0	-51.41	307.10	1.42	-49.99
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCCF)C(C)=N1	REAL250004793001	0	36	-1.0	-52.87	319.61	2.28	-50.59
CCCN1N=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1C	REAL250004793002	0	36	-1.0	-51.41	318.14	2.19	-49.22
O=C(COCC(F)(F)F)[N-]S(=O)(=O)CCCF	REAL250004793003	0	27	-1.0	-51.15	270.57	0.66	-50.49
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1CCCO1	REAL250004793004	0	37	-1.0	-46.66	304.72	1.39	-45.27
CCC(C(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004793005	0	35	-1.0	-47.11	286.83	3.11	-44.00
O=C([N-]S(=O)(=O)CCCF)C1=COC2=C1COC2	REAL250004793006	0	29	-1.0	-52.84	272.88	-0.26	-53.10
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793007	0	34	-1.0	-52.22	301.76	4.28	-47.94
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CCCF)CC2	REAL250004793008	0	40	-1.0	-51.52	312.09	3.50	-48.02
O=C([N-]S(=O)(=O)CCCF)C1(C2CCCO2)CCC1	REAL250004793009	0	38	-1.0	-54.10	312.82	3.09	-51.01
N#CC1=CN(CC(=O)[N-]S(=O)(=O)CCCF)N=C1	REAL250004793010	0	28	-1.0	-51.08	277.91	0.86	-50.22
CC(=CC(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004793011	0	33	-1.0	-49.73	284.11	2.48	-47.25
O=C(CCC1=CON=C1)[N-]S(=O)(=O)CCCF	REAL250004793012	0	29	-1.0	-46.69	272.81	1.17	-45.52
O=C([N-]S(=O)(=O)CCCF)C1C2CCOCC21	REAL250004793013	0	32	-1.0	-50.84	280.25	0.90	-49.94
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004793014	0	33	-1.0	-50.03	299.39	2.58	-47.45
CCC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=C(C)O1	REAL250004793015	0	33	-1.0	-52.42	298.19	2.65	-49.77
CCC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=C(C)O1	REAL250004793016	0	33	-1.0	-51.61	298.19	2.66	-48.95
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793017	0	35	-1.0	-56.00	299.79	2.50	-53.50
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793018	0	31	-1.0	-46.37	272.27	0.19	-46.18
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004793019	0	34	-1.0	-58.34	309.21	2.10	-56.24
COC(C(=O)[N-]S(=O)(=O)CCCF)C1CCCOC1	REAL250004793020	0	38	-1.0	-51.14	318.37	1.44	-49.70
CN1C=CC2=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=C21	REAL250004793021	0	34	-1.0	-58.79	307.69	4.15	-54.64
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004793022	0	41	-1.0	-48.08	328.88	3.72	-44.36
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004793023	0	37	-1.0	-51.16	325.76	5.01	-46.15
CCCC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=C(C)O1	REAL250004793024	0	36	-1.0	-51.18	319.69	3.43	-47.75
CN1C=CC2=CC=NC(C(=O)[N-]S(=O)(=O)CCCF)=C21	REAL250004793025	0	33	-1.0	-58.10	300.39	1.85	-56.25
CCC1=C(C(=O)[N-]S(=O)(=O)CCCF)OC=N1	REAL250004793026	0	29	-1.0	-49.92	270.65	-1.70	-51.62
O=C([N-]S(=O)(=O)CCCF)C1=C(C2CCC2)OC=N1	REAL250004793027	0	33	-1.0	-54.74	297.01	-0.31	-55.05
O=C([N-]S(=O)(=O)CCCF)C1=CC2=NC=CC=C2N=C1	REAL250004793028	0	31	-1.0	-53.96	290.38	0.88	-53.08
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)N=CS1	REAL250004793029	0	26	-1.0	-53.88	256.81	-0.04	-53.92
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793030	0	36	-1.0	-50.39	298.82	2.70	-47.69
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CCCF)N(C)N=C1	REAL250004793031	0	36	-1.0	-49.74	312.36	2.53	-47.21
O=C([N-]S(=O)(=O)CCCF)C1=CSC2=NC=CN12	REAL250004793032	0	27	-1.0	-46.75	269.39	2.16	-44.59
CSC(C(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004793033	0	33	-1.0	-50.48	291.24	2.40	-48.08
NC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004793034	0	29	-1.0	-46.81	281.71	-4.54	-51.35
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC(C)=N1	REAL250004793035	0	32	-1.0	-50.34	292.43	1.83	-48.51
CC(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=C(F)C=C1	REAL250004793036	0	33	-1.0	-47.10	299.76	3.55	-43.55
O=C([N-]S(=O)(=O)CCCF)C1CCCC2=NC=NN21	REAL250004793037	0	33	-1.0	-52.71	291.58	2.56	-50.15
CC1CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793038	0	33	-1.0	-49.81	278.35	2.14	-47.67
COCC1(C(=O)[N-]S(=O)(=O)CCCF)CCCO1	REAL250004793039	0	35	-1.0	-52.97	304.62	-0.50	-53.47
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CCCF)CC2	REAL250004793040	0	40	-1.0	-51.52	312.09	3.50	-48.02
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793041	0	31	-1.0	-58.21	281.17	1.61	-56.60
C#CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004793042	0	32	-1.0	-50.88	284.61	2.79	-48.09
CN1C=CC(C(C)(C)C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004793043	0	36	-1.0	-53.70	316.09	1.78	-51.92
CC1(C(=O)[N-]S(=O)(=O)CCCF)CC(C#N)C1	REAL250004793044	0	31	-1.0	-61.42	278.28	1.93	-59.49
O=C(C=CC1=CC=C(F)N=C1)[N-]S(=O)(=O)CCCF	REAL250004793045	0	30	-1.0	-48.72	287.66	1.66	-47.06
O=C([N-]S(=O)(=O)CCCF)C1(N2C=CN=N2)CC1	REAL250004793046	0	30	-1.0	-44.34	276.75	0.77	-43.57
O=C([N-]S(=O)(=O)CCCF)C12CCC(CC1)CC2	REAL250004793047	0	37	-1.0	-51.87	299.03	3.32	-48.55
O=C([N-]S(=O)(=O)CCCF)C1=CC2=NC=NN2C=C1	REAL250004793048	0	29	-1.0	-49.52	276.09	2.79	-46.73
O=C([N-]S(=O)(=O)CCCF)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004793049	0	35	-1.0	-50.05	286.49	1.00	-49.05
CC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004793050	0	30	-1.0	-52.98	287.99	3.52	-49.46
CCC(CCOC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793051	0	36	-1.0	-49.04	306.19	1.03	-48.01
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004793052	0	30	-1.0	-49.72	276.70	0.48	-49.24
O=C([N-]S(=O)(=O)CCCF)C1=CC=NN1CCF	REAL250004793053	0	30	-1.0	-45.84	281.39	1.52	-44.32
CCC1=C(C(=O)[N-]S(=O)(=O)CCCF)N=CS1	REAL250004793054	0	29	-1.0	-54.31	278.29	0.72	-53.59
O=C([N-]S(=O)(=O)CCCF)C1=CN=C2SC=CN12	REAL250004793055	0	27	-1.0	-53.96	270.61	2.02	-51.94
CC1=NC=C(CCC(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004793056	0	32	-1.0	-47.51	304.53	1.72	-45.79
CC1(C(=O)[N-]S(=O)(=O)CCCF)CC2=CC=CC=C2C1	REAL250004793057	0	37	-1.0	-50.30	318.62	4.53	-45.77
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)CCO1	REAL250004793058	0	29	-1.0	-49.95	261.08	0.62	-49.33
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004793059	0	33	-1.0	-58.68	300.71	1.66	-57.02
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793060	0	36	-1.0	-49.73	312.93	2.81	-46.92
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793061	0	29	-1.0	-43.08	271.07	1.64	-41.44
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793062	0	31	-1.0	-54.60	279.08	3.20	-51.40
O=C([N-]S(=O)(=O)CCCF)C1(CC(F)F)CCC1	REAL250004793063	0	33	-1.0	-52.58	290.61	2.50	-50.08
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004793064	0	31	-1.0	-44.01	281.40	2.70	-41.31
O=C([N-]S(=O)(=O)CCCF)C1=CC2=C(CCCC2)O1	REAL250004793065	0	34	-1.0	-54.01	300.00	2.97	-51.04
O=C(CN1CCNC(=O)C1)[N-]S(=O)(=O)CCCF	REAL250004793066	0	33	-1.0	-48.32	283.65	-4.09	-52.41
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793067	0	31	-1.0	-49.66	279.22	-1.51	-51.17
CCC1CC(C(=O)[N-]S(=O)(=O)CCCF)CCC1=O	REAL250004793068	0	38	-1.0	-48.23	318.10	3.02	-45.21
N#CC1(C(=O)[N-]S(=O)(=O)CCCF)CC12CCC2	REAL250004793069	0	32	-1.0	-46.18	294.05	2.93	-43.25
O=C([N-]S(=O)(=O)CCCF)C1CC2(C1)CCOC2	REAL250004793070	0	35	-1.0	-49.56	298.37	1.09	-48.47
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2CCCC2=N1	REAL250004793071	0	33	-1.0	-56.99	295.43	2.35	-54.64
CC1(C)CC(=O)NCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793072	0	37	-1.0	-45.43	305.48	-0.54	-45.97
O=C([N-]S(=O)(=O)CCCF)C1=COC2=C1CCCC2	REAL250004793073	0	34	-1.0	-55.59	298.53	2.96	-52.63
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793074	0	39	-1.0	-49.99	316.65	3.52	-46.47
O=C(CN1N=CN=N1)[N-]S(=O)(=O)CCCF	REAL250004793075	0	25	-1.0	-50.15	246.75	-0.85	-51.00
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C[C@@H]21	REAL250004793076	0	37	-1.0	-50.66	304.62	3.56	-47.10
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004793077	0	33	-1.0	-56.78	299.69	2.51	-54.27
CC(C)=CCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004793078	0	33	-1.0	-48.11	289.71	2.73	-45.38
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793079	0	30	-1.0	-55.53	276.69	0.99	-54.54
CC(=O)OCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004793080	0	32	-1.0	-50.00	294.95	1.73	-48.27
CC(=O)NC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793081	0	39	-1.0	-59.09	327.56	1.59	-57.50
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004793082	0	35	-1.0	-50.07	316.40	-0.10	-50.17
O=C([N-]S(=O)(=O)CCCF)C1=CN(C2COC2)N=N1	REAL250004793083	0	31	-1.0	-54.35	290.04	-2.27	-56.62
O=C([N-]S(=O)(=O)CCCF)C1=NN(CCF)C=C1	REAL250004793084	0	30	-1.0	-56.58	285.80	1.04	-55.54
O=C(CCC1=CC=C(F)N=C1)[N-]S(=O)(=O)CCCF	REAL250004793085	0	32	-1.0	-46.41	299.10	1.93	-44.48
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCC(=O)C1	REAL250004793086	0	32	-1.0	-45.15	281.53	1.46	-43.69
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004793087	0	29	-1.0	-48.80	283.14	0.94	-47.86
CCCC(CC)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004793088	0	38	-1.0	-48.48	312.40	3.35	-45.13
O=C([N-]S(=O)(=O)CCCF)C1=COC2=C1CSC2	REAL250004793089	0	29	-1.0	-51.99	283.08	1.91	-50.08
CC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)CCCF)C2=C1	REAL250004793090	0	33	-1.0	-57.32	303.57	3.28	-54.04
CC1=CC=C2C(C(=O)[N-]S(=O)(=O)CCCF)=COC2=C1	REAL250004793091	0	33	-1.0	-55.94	303.54	3.29	-52.65
O=C([N-]S(=O)(=O)CCCF)C1C(F)(F)C12CC2	REAL250004793092	0	28	-1.0	-48.98	272.40	2.39	-46.59
O=C([N-]S(=O)(=O)CCCF)C(F)C1=CC=C(F)C=C1	REAL250004793093	0	30	-1.0	-47.34	286.76	3.06	-44.28
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CCCF	REAL250004793094	0	32	-1.0	-44.32	300.68	-1.42	-45.74
COCC1=C(C(=O)[N-]S(=O)(=O)CCCF)OC=C1	REAL250004793095	0	31	-1.0	-51.09	288.72	0.09	-51.00
O=C([N-]S(=O)(=O)CCCF)C1=CN(CCCF)N=N1	REAL250004793096	0	32	-1.0	-54.25	303.07	0.35	-53.90
O=C([N-]S(=O)(=O)CCCF)C1CC2C=CCC(C2)C1	REAL250004793097	0	38	-1.0	-47.01	284.21	4.64	-42.37
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004793098	0	30	-1.0	-50.68	278.59	-0.14	-50.82
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)CCCF	REAL250004793099	0	29	-1.0	-48.78	268.13	-2.68	-51.46
CC1=CNC(CCC(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004793100	0	33	-1.0	-50.53	299.14	1.05	-49.48
O=C(COC1CCCOC1)[N-]S(=O)(=O)CCCF	REAL250004793101	0	35	-1.0	-50.55	303.96	0.49	-50.06
CC(C)(C)C1(C)CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793102	0	42	-1.0	-50.32	330.08	3.75	-46.57
CC1=CC(CCC(=O)[N-]S(=O)(=O)CCCF)=NN1C	REAL250004793103	0	36	-1.0	-53.41	320.99	1.97	-51.44
CN1N=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1F	REAL250004793104	0	27	-1.0	-51.13	264.38	-0.01	-51.14
CC1(C)C(C(=O)[N-]S(=O)(=O)CCCF)C1(F)F	REAL250004793105	0	30	-1.0	-47.05	273.48	2.01	-45.04
O=C([N-]S(=O)(=O)CCCF)[C@]12CCC[C@H]1CC(=O)C2	REAL250004793106	0	36	-1.0	-55.20	304.05	2.53	-52.67
O=C([N-]S(=O)(=O)CCCF)C(F)CC1CC1	REAL250004793107	0	30	-1.0	-47.47	276.30	2.36	-45.11
O=C([N-]S(=O)(=O)CCCF)C1=NC=C(Cl)C=N1	REAL250004793108	0	25	-1.0	-52.06	262.32	0.17	-51.89
O=C([N-]S(=O)(=O)CCCF)C1COC(=O)N1	REAL250004793109	0	26	-1.0	-48.36	248.81	-3.41	-51.77
O=C([N-]S(=O)(=O)CCCF)[C@H]1COC(=O)N1	REAL250004793110	0	26	-1.0	-48.37	248.86	-3.42	-51.79
CCC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=NN1CC	REAL250004793111	0	36	-1.0	-52.65	318.12	2.13	-50.52
CCC(CC(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250004793112	0	36	-1.0	-47.52	302.12	3.34	-44.18
O=C([N-]S(=O)(=O)CCCF)C1CC2(CC(=O)N2)C1	REAL250004793113	0	32	-1.0	-50.41	289.18	-1.67	-52.08
O=C([N-]S(=O)(=O)CCCF)C1CCC2=NN=NN2C1	REAL250004793114	0	32	-1.0	-43.41	286.50	0.00	-43.41
O=C(CCOC1CC1)[N-]S(=O)(=O)CCCF	REAL250004793115	0	31	-1.0	-46.25	282.31	0.80	-45.45
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793116	0	31	-1.0	-51.17	286.85	-0.87	-52.04
O=C(CN1N=NN=C1C1CC1)[N-]S(=O)(=O)CCCF	REAL250004793117	0	32	-1.0	-51.51	298.20	0.87	-50.64
CCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004793118	0	30	-1.0	-57.70	294.35	1.40	-56.30
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)CCCF	REAL250004793119	0	29	-1.0	-50.12	278.72	1.78	-48.34
CCC(C(=O)[N-]S(=O)(=O)CCCF)C1CCOCC1	REAL250004793120	0	40	-1.0	-49.90	317.38	1.84	-48.06
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793121	0	29	-1.0	-46.68	274.48	-1.84	-48.52
O=C(CCC1CCC(=O)NC1)[N-]S(=O)(=O)CCCF	REAL250004793122	0	37	-1.0	-49.40	315.89	-0.04	-49.44
O=C([N-]S(=O)(=O)CCCF)C1=CON=C1C1CCC1	REAL250004793123	0	33	-1.0	-48.96	298.10	2.36	-46.60
O=C([N-]S(=O)(=O)CCCF)C(F)CC1CCCC1	REAL250004793124	0	36	-1.0	-47.52	308.30	3.40	-44.12
O=C([N-]S(=O)(=O)CCCF)C1CC2(C1)CCCO2	REAL250004793125	0	35	-1.0	-53.14	299.06	1.31	-51.83
COC1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)CCCF)C[C@H]12	REAL250004793126	0	38	-1.0	-49.18	317.01	1.94	-47.24
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CCCF)C=CC=C2O1	REAL250004793127	0	33	-1.0	-57.91	301.08	3.51	-54.40
O=C([N-]S(=O)(=O)CCCF)[C@H]1CCC2=CC=CC=C21	REAL250004793128	0	34	-1.0	-51.10	296.25	4.25	-46.85
O=C([N-]S(=O)(=O)CCCF)C1CCC2(CCC2)CC1	REAL250004793129	0	40	-1.0	-49.70	322.44	4.17	-45.53
CC1(C(=O)[N-]S(=O)(=O)CCCF)CC(F)C1	REAL250004793130	0	30	-1.0	-55.55	266.62	1.86	-53.69
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793131	0	36	-1.0	-50.91	299.39	3.01	-47.90
CCC1=C(C(=O)[N-]S(=O)(=O)CCCF)C(C)=CO1	REAL250004793132	0	33	-1.0	-54.53	301.82	2.50	-52.03
O=C([N-]S(=O)(=O)CCCF)C12CCCC1CCC2	REAL250004793133	0	37	-1.0	-52.75	299.98	3.45	-49.30
COC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC(C)=N1	REAL250004793134	0	33	-1.0	-49.19	303.02	-0.29	-49.48
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004793135	0	39	-1.0	-45.72	317.51	1.34	-44.38
CCSC(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793136	0	30	-1.0	-50.70	279.40	1.88	-48.82
O=C(CC1COCCO1)[N-]S(=O)(=O)CCCF	REAL250004793137	0	32	-1.0	-52.32	281.43	-0.12	-52.44
CC(C)(CC(=O)[N-]S(=O)(=O)CCCF)C(C)(F)F	REAL250004793138	0	35	-1.0	-45.00	293.36	2.34	-42.66
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793139	0	36	-1.0	-49.99	300.65	3.01	-46.98
CC(CC(=O)[N-]S(=O)(=O)CCCF)C(F)F	REAL250004793140	0	29	-1.0	-45.89	265.60	1.54	-44.35
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=C(C)C=N1	REAL250004793141	0	32	-1.0	-48.59	287.01	1.83	-46.76
O=C([N-]S(=O)(=O)CCCF)C1CCCC2=CC=NN21	REAL250004793142	0	34	-1.0	-53.93	296.77	1.86	-52.07
O=C([N-]S(=O)(=O)CCCF)C1=CN=C2CCCC2=C1	REAL250004793143	0	33	-1.0	-51.96	294.58	2.47	-49.49
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004793144	0	37	-1.0	-53.51	308.09	1.89	-51.62
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)CCCF)N1C	REAL250004793145	0	35	-1.0	-52.90	313.24	2.61	-50.29
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)C(C)=N1	REAL250004793146	0	34	-1.0	-45.34	303.75	1.55	-43.79
O=C([N-]S(=O)(=O)CCCF)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004793147	0	38	-1.0	-51.36	307.24	1.60	-49.76
O=C([N-]S(=O)(=O)CCCF)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004793148	0	34	-1.0	-50.99	295.12	3.27	-47.72
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NC(C)=N1	REAL250004793149	0	31	-1.0	-51.00	288.41	0.84	-50.16
O=C([N-]S(=O)(=O)CCCF)C1(C2CCCCO2)CC1	REAL250004793150	0	38	-1.0	-49.38	317.62	2.65	-46.73
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=NS1	REAL250004793151	0	26	-1.0	-45.61	257.20	0.76	-44.85
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)CCCF	REAL250004793152	0	29	-1.0	-51.59	278.59	0.13	-51.46
CCCC1=NC(C(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004793153	0	32	-1.0	-54.42	304.69	1.46	-52.96
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CCCF)=C1Cl	REAL250004793154	0	30	-1.0	-48.20	289.83	1.63	-46.57
O=C([N-]S(=O)(=O)CCCF)C1=CN=C(F)C(F)=C1	REAL250004793155	0	26	-1.0	-41.33	261.74	0.58	-40.75
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793156	0	30	-1.0	-51.63	283.85	0.53	-51.10
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793157	0	33	-1.0	-59.05	302.46	1.92	-57.13
O=C([N-]S(=O)(=O)CCCF)[C@@H]1CCC2=CC=CC=C21	REAL250004793158	0	34	-1.0	-51.04	296.17	4.28	-46.76
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CCCF)=C1F	REAL250004793159	0	30	-1.0	-60.96	284.06	-0.13	-61.09
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004793160	0	28	-1.0	-65.56	278.63	0.64	-64.92
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2CCOC2=C1	REAL250004793161	0	32	-1.0	-56.37	289.89	2.24	-54.13
O=C(CC1C[C@@H]2COC[C@H]12)[N-]S(=O)(=O)CCCF	REAL250004793162	0	35	-1.0	-47.87	293.43	1.18	-46.69
O=C(CN1N=NC(C2CC2)=N1)[N-]S(=O)(=O)CCCF	REAL250004793163	0	32	-1.0	-52.14	300.19	0.52	-51.62
CCN1C=NC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004793164	0	29	-1.0	-62.05	274.22	1.53	-60.52
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793165	0	28	-1.0	-49.11	274.15	1.14	-47.97
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793166	0	32	-1.0	-47.44	283.09	2.08	-45.36
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004793167	0	27	-1.0	-46.01	267.75	1.84	-44.17
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793168	0	36	-1.0	-49.22	303.06	3.34	-45.88
O=C(CCCC1CCC1)[N-]S(=O)(=O)CCCF	REAL250004793169	0	36	-1.0	-48.18	307.65	3.61	-44.57
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793170	0	36	0.0	-54.08	297.55	2.30	-51.78
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793170	1	36	0.0	-41.73	291.33	2.48	-39.25
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793171	0	33	-1.0	-44.68	295.14	3.04	-41.64
O=C([N-]S(=O)(=O)CCCF)C1=CN=C2OC=CC2=C1	REAL250004793172	0	29	-1.0	-51.00	276.37	-0.34	-51.34
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004793173	0	36	-1.0	-46.05	298.77	2.88	-43.17
CCC(CC(=O)[N-]S(=O)(=O)CCCF)OC	REAL250004793174	0	33	-1.0	-49.15	285.66	1.03	-48.12
CC(C)(C)O[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793175	0	40	-1.0	-52.23	333.79	2.38	-49.85
CCC(CC(=O)[N-]S(=O)(=O)CCCF)C1CCC1	REAL250004793176	0	39	-1.0	-48.59	316.26	3.82	-44.77
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)CCCF	REAL250004793177	0	33	-1.0	-50.85	299.08	2.22	-48.63
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)CCCF	REAL250004793178	0	33	-1.0	-49.67	299.22	2.27	-47.40
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793179	0	31	-1.0	-51.12	290.57	3.28	-47.84
O=C([N-]S(=O)(=O)CCCF)C1CC2CCC(C2)C1	REAL250004793180	0	37	-1.0	-50.42	296.12	3.32	-47.10
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793181	0	32	-1.0	-43.27	281.98	1.41	-41.86
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793182	0	33	-1.0	-50.45	288.78	2.76	-47.69
CCCC1=C(C(=O)[N-]S(=O)(=O)CCCF)OC=N1	REAL250004793183	0	32	-1.0	-50.22	292.14	-0.92	-51.14
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004793184	0	32	-1.0	-55.16	287.54	1.71	-53.45
O=C([N-]S(=O)(=O)CCCF)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004793185	0	33	-1.0	-53.63	295.36	0.69	-52.94
C=CC1(CC(=O)[N-]S(=O)(=O)CCCF)CCOCC1	REAL250004793186	0	38	-1.0	-45.57	304.52	1.32	-44.25
O=C([N-]S(=O)(=O)CCCF)C1=C2C=CNC2=CN=C1	REAL250004793187	0	30	-1.0	-59.28	277.83	0.58	-58.70
CC1(C)CCC(C)(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004793188	0	42	-1.0	-50.93	325.93	3.75	-47.18
CC12CC(C(=O)[N-]S(=O)(=O)CCCF)(C1)CO2	REAL250004793189	0	32	-1.0	-48.07	282.37	0.43	-47.64
O=C([N-]S(=O)(=O)CCCF)C12CC(CO1)CCC2	REAL250004793190	0	35	-1.0	-52.82	288.63	1.11	-51.71
O=C([N-]S(=O)(=O)CCCF)C12CC(C1)CO2	REAL250004793191	0	29	-1.0	-51.73	260.55	-0.06	-51.79
O=C([N-]S(=O)(=O)CCCF)C12CCOC1CCOC2	REAL250004793192	0	36	-1.0	-54.06	297.68	0.48	-53.58
CC(=O)CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004793193	0	38	-1.0	-61.56	317.77	3.29	-58.27
O=C([N-]S(=O)(=O)CCCF)C(C1CC1)C1CCCO1	REAL250004793194	0	38	-1.0	-47.77	317.41	2.60	-45.17
N#CC1CCCC(CC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793195	0	37	-1.0	-59.12	312.70	3.22	-55.90
O=C(CCC1=NC=C(F)C=N1)[N-]S(=O)(=O)CCCF	REAL250004793196	0	31	-1.0	-48.32	294.24	1.04	-47.28
CC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)CCCF)=C12	REAL250004793197	0	33	-1.0	-56.92	294.12	2.63	-54.29
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)CCCF	REAL250004793198	0	29	-1.0	-48.68	267.07	1.13	-47.55
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC2=CN=NN21	REAL250004793199	0	29	-1.0	-57.91	274.13	1.04	-56.87
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(C(F)F)C=N1	REAL250004793200	0	29	-1.0	-52.93	284.12	1.40	-51.53
C#CCC1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004793201	0	35	-1.0	-51.55	300.89	4.02	-47.53
O=C([N-]S(=O)(=O)CCCF)C1(C(F)F)CCCO1	REAL250004793202	0	31	-1.0	-46.40	283.16	0.34	-46.06
O=C([N-]S(=O)(=O)CCCF)C1(N2C=NC=N2)CC1	REAL250004793203	0	30	-1.0	-45.87	280.11	3.06	-42.81
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)CCCF	REAL250004793204	0	33	-1.0	-54.04	301.38	2.51	-51.53
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793205	0	30	-1.0	-51.34	282.57	2.62	-48.72
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793206	0	36	-1.0	-49.81	304.91	3.23	-46.58
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NNC1=O	REAL250004793207	0	29	-1.0	-44.72	274.56	-1.57	-46.29
O=C([N-]S(=O)(=O)CCCF)C1=C2C=CC=CN2N=N1	REAL250004793208	0	29	-1.0	-61.27	276.00	0.60	-60.67
CC1CCC(CC(=O)[N-]S(=O)(=O)CCCF)CC1C	REAL250004793209	0	42	-1.0	-48.76	323.87	3.96	-44.80
O=C([N-]S(=O)(=O)CCCF)C1=NC=CC2=NC=CC=C21	REAL250004793210	0	31	-1.0	-52.54	285.80	0.77	-51.77
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)CCCF	REAL250004793211	0	28	-1.0	-47.42	266.06	0.98	-46.44
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793212	0	30	-1.0	-41.81	273.89	1.39	-40.42
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)CCCF	REAL250004793213	0	31	-1.0	-51.60	286.36	3.48	-48.12
COC(=O)C1(C(=O)[N-]S(=O)(=O)CCCF)CC1C	REAL250004793214	0	33	-1.0	-48.58	295.43	2.27	-46.31
O=C([N-]S(=O)(=O)CCCF)C1=CSC2=CN=CN21	REAL250004793215	0	27	-1.0	-45.38	269.32	2.69	-42.69
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793216	0	30	-1.0	-44.16	286.23	1.49	-42.67
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004793217	0	35	-1.0	-52.33	314.91	0.05	-52.28
O=C([N-]S(=O)(=O)CCCF)C1=CC2=CC=CC=C2C1	REAL250004793218	0	32	-1.0	-52.64	293.34	4.05	-48.59
COCC1(C(=O)[N-]S(=O)(=O)CCCF)CC=CCC1	REAL250004793219	0	38	-1.0	-52.82	319.47	1.89	-50.93
CC12CC(C(=O)[N-]S(=O)(=O)CCCF)(C1)OC2	REAL250004793220	0	32	-1.0	-51.55	282.33	0.46	-51.09
O=C([N-]S(=O)(=O)CCCF)C1(C2CC2)CCCO1	REAL250004793221	0	35	-1.0	-50.76	299.31	2.04	-48.72
CC1(F)CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793222	0	30	-1.0	-46.09	270.65	1.96	-44.13
CN1C=NC=C(C(=O)[N-]S(=O)(=O)CCCF)C1=O	REAL250004793223	0	29	-1.0	-63.71	272.21	1.22	-62.49
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793224	0	42	-1.0	-48.11	343.92	5.15	-42.96
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793225	0	39	-1.0	-49.68	320.85	3.48	-46.20
CC1CCC(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004793226	0	31	-1.0	-53.43	273.81	1.24	-52.19
CC(C)COC(C(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004793227	0	42	-1.0	-51.67	346.48	4.18	-47.49
O=C([N-]S(=O)(=O)CCCF)C1=CN=C2N=CC=CN12	REAL250004793228	0	29	-1.0	-56.83	274.16	3.55	-53.28
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)CCCF)C2	REAL250004793229	0	35	-1.0	-47.78	298.38	1.45	-46.33
O=C([N-]S(=O)(=O)CCCF)C12COC(C=CC1)C2	REAL250004793230	0	33	-1.0	-48.46	283.48	0.85	-47.61
O=C([N-]S(=O)(=O)CCCF)C1=C(C2CCC2)ON=C1	REAL250004793231	0	33	-1.0	-46.94	297.53	2.64	-44.30
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004793232	0	29	-1.0	-54.81	281.31	3.58	-51.23
C[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1=CC=C(F)C=C1	REAL250004793233	0	33	-1.0	-47.10	299.76	3.55	-43.55
O=C([N-]S(=O)(=O)CCCF)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004793234	0	37	-1.0	-51.96	320.10	4.77	-47.19
O=C([N-]S(=O)(=O)CCCF)C12COC(C1)CCC2	REAL250004793235	0	35	-1.0	-49.19	287.72	0.92	-48.27
O=C([N-]S(=O)(=O)CCCF)C12CCC(CO1)C2	REAL250004793236	0	32	-1.0	-52.35	276.78	0.51	-51.84
CC12CCC(C(=O)[N-]S(=O)(=O)CCCF)(CO1)C2	REAL250004793237	0	35	-1.0	-49.04	298.11	1.02	-48.02
O=C([N-]S(=O)(=O)CCCF)C1CC2(CC2F)C1	REAL250004793238	0	31	-1.0	-49.43	281.87	2.72	-46.71
O=C([N-]S(=O)(=O)CCCF)C1=NN2CC(F)CC2=C1	REAL250004793239	0	31	-1.0	-62.76	288.23	0.97	-61.79
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793240	0	31	-1.0	-45.07	282.32	2.13	-42.94
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004793242	0	36	-1.0	-50.32	314.77	4.15	-46.17
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004793243	0	33	-1.0	-46.91	297.40	-0.25	-47.16
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)CCCF	REAL250004793244	0	34	-1.0	-48.82	288.28	3.14	-45.68
N#CC1(C(=O)[N-]S(=O)(=O)CCCF)CC2C=CC1C2	REAL250004793245	0	33	-1.0	-46.52	292.69	2.71	-43.81
COCCOCC=CC(=O)[N-]S(=O)(=O)CCCF	REAL250004793246	0	35	-1.0	-54.26	318.84	-0.13	-54.39
CC1=CCC(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004793247	0	34	-1.0	-49.07	291.28	3.05	-46.02
CC[C@H](CC(=O)[N-]S(=O)(=O)CCCF)C(C)C	REAL250004793248	0	38	-1.0	-48.14	304.79	2.96	-45.18
CC1=C(CC(=O)[N-]S(=O)(=O)CCCF)SC=C1	REAL250004793249	0	30	-1.0	-48.79	285.82	2.66	-46.13
CCC(C(=O)[N-]S(=O)(=O)CCCF)N1C=NC=N1	REAL250004793250	0	32	-1.0	-44.20	288.34	2.77	-41.43
CC1=NN(CC(=O)[N-]S(=O)(=O)CCCF)C(C)=C1C	REAL250004793251	0	36	-1.0	-54.49	318.03	2.02	-52.47
C#CCC1(C(=O)[N-]S(=O)(=O)CCCF)CCOC1	REAL250004793252	0	33	-1.0	-48.22	291.44	1.37	-46.85
CC(=O)C1=NC(C(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004793253	0	28	-1.0	-59.47	285.60	-0.17	-59.64
O=C(C=CC1CCCO1)[N-]S(=O)(=O)CCCF	REAL250004793254	0	32	-1.0	-52.26	286.59	0.86	-51.40
O=C([N-]S(=O)(=O)CCCF)C1=CN2N=CC=C2C=C1	REAL250004793255	0	30	-1.0	-51.71	281.20	2.16	-49.55
O=C([N-]S(=O)(=O)CCCF)C1CCCC2=NN=CN21	REAL250004793256	0	33	-1.0	-48.24	288.41	3.24	-45.00
CC1(C)CCCC(CC(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004793257	0	40	-1.0	-53.14	325.28	2.99	-50.15
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793258	0	34	-1.0	-49.85	298.77	0.92	-48.93
O=C([N-]S(=O)(=O)CCCF)C1=CC=NC2=C1CCC2	REAL250004793259	0	33	-1.0	-51.28	291.89	2.42	-48.86
COC(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CN=C1	REAL250004793260	0	33	-1.0	-54.13	303.43	1.23	-52.90
O=C(CCC1=CC=CC(=O)N1)[N-]S(=O)(=O)CCCF	REAL250004793261	0	33	-1.0	-49.39	302.47	0.56	-48.83
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793262	0	33	-1.0	-52.30	302.25	3.33	-48.97
O=C([N-]S(=O)(=O)CCCF)C1CCOC(=O)CC1	REAL250004793263	0	33	-1.0	-51.25	286.57	1.74	-49.51
O=C(CCCCCF)[N-]S(=O)(=O)CCCF	REAL250004793264	0	32	-1.0	-49.08	287.51	2.45	-46.63
CCN1N=NC(C(=O)[N-]S(=O)(=O)CCCF)=C1C	REAL250004793265	0	32	-1.0	-53.34	291.82	-0.06	-53.40
O=C([N-]S(=O)(=O)CCCF)C1CC(=O)CO1	REAL250004793266	0	27	-1.0	-50.15	255.30	-0.48	-50.63
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CN(C)C1=O	REAL250004793267	0	33	-1.0	-47.41	299.86	1.82	-45.59
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004793268	0	28	-1.0	-50.97	267.31	-0.60	-51.57
O=C(CC1CC(C(F)F)C1)[N-]S(=O)(=O)CCCF	REAL250004793269	0	33	-1.0	-48.24	298.16	2.94	-45.30
CC1=CC(Cl)=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004793270	0	27	-1.0	-51.47	280.78	2.59	-48.88
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004793271	0	29	-1.0	-50.06	270.81	-0.71	-50.77
O=C([N-]S(=O)(=O)CCCF)[C@]12C[C@H]1[C@H](F)C2	REAL250004793272	0	28	-1.0	-53.30	262.00	2.08	-51.22
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(CC2CC2)C=C1	REAL250004793273	0	37	-1.0	-52.71	328.54	5.39	-47.32
O=C([N-]S(=O)(=O)CCCF)C1=NC=C(F)C=N1	REAL250004793274	0	25	-1.0	-51.92	251.96	-0.25	-52.17
O=C([N-]S(=O)(=O)CCCF)C1=CC=NN1CC1CC1	REAL250004793275	0	34	-1.0	-48.84	298.27	3.14	-45.70
CC1(C)COCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793276	0	37	-1.0	-47.11	297.25	1.05	-46.06
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC2=NN=CN21	REAL250004793277	0	29	-1.0	-48.36	271.41	3.68	-44.68
CN1N=CC(C(F)F)=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793278	0	30	-1.0	-54.15	283.27	1.45	-52.70
O=C([N-]S(=O)(=O)CCCF)C1CCC(F)(F)CO1	REAL250004793279	0	31	-1.0	-51.71	282.79	1.42	-50.29
CC1(C)CCCOC1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004793280	0	40	-1.0	-52.37	320.13	2.64	-49.73
CC1(C)OCC(CCC(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004793281	0	38	-1.0	-48.25	328.22	1.14	-47.11
CC1=NN(CC(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004793282	0	28	-1.0	-51.17	268.73	-0.98	-52.15
CC12CCC(C(=O)[N-]S(=O)(=O)CCCF)(CC1)OC2	REAL250004793283	0	38	-1.0	-52.61	311.21	1.75	-50.86
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2C=COC2=C1	REAL250004793284	0	30	-1.0	-55.16	281.24	2.73	-52.43
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004793285	0	33	-1.0	-65.40	296.13	0.78	-64.62
CCN1N=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1C	REAL250004793286	0	33	-1.0	-59.73	299.05	1.40	-58.33
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)CCCF	REAL250004793287	0	34	-1.0	-49.23	288.31	3.27	-45.96
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793288	0	34	-1.0	-54.63	300.56	3.96	-50.67
O=C([N-]S(=O)(=O)CCCF)C1=CCCOC1	REAL250004793289	0	29	-1.0	-50.56	261.11	0.18	-50.38
O=C([N-]S(=O)(=O)CCCF)C1=CN2N=NC=C2C=C1	REAL250004793290	0	29	-1.0	-50.27	275.89	0.88	-49.39
O=C(CCNC1=CN=CN=C1)[N-]S(=O)(=O)CCCF	REAL250004793291	0	33	-1.0	-47.29	301.35	-0.05	-47.34
O=C(CC1CC2(CCC2)C1)[N-]S(=O)(=O)CCCF	REAL250004793292	0	37	-1.0	-49.24	313.10	3.90	-45.34
O=C([N-]S(=O)(=O)CCCF)C1CCC2=CC=NN2C1	REAL250004793293	0	34	-1.0	-47.78	297.90	1.53	-46.25
CN1C=C(OCC(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004793294	0	31	-1.0	-52.88	290.15	0.54	-52.34
O=C([N-]S(=O)(=O)CCCF)C12CCC(C1)OC2	REAL250004793295	0	32	-1.0	-48.68	276.47	0.40	-48.28
O=C([N-]S(=O)(=O)CCCF)C1(C2CCC2)CC1(F)F	REAL250004793296	0	34	-1.0	-49.38	298.88	3.54	-45.84
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793297	0	39	-1.0	-50.45	315.52	3.55	-46.90
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)CCCF	REAL250004793298	0	30	-1.0	-49.52	281.40	1.75	-47.77
O=C([N-]S(=O)(=O)CCCF)C1CC(=O)CC12CCC2	REAL250004793299	0	36	-1.0	-46.59	304.11	2.61	-43.98
O=C([N-]S(=O)(=O)CCCF)C1CC2=CC=CN=C2C1	REAL250004793300	0	33	-1.0	-52.38	293.41	2.27	-50.11
O=C([N-]S(=O)(=O)CCCF)C1COC(=O)O1	REAL250004793301	0	25	-1.0	-50.33	245.03	0.31	-50.02
CC(C(=O)[N-]S(=O)(=O)CCCF)C1CCOC1	REAL250004793302	0	34	-1.0	-46.49	289.01	0.59	-45.90
O=C([N-]S(=O)(=O)CCCF)C1COC2COCC21	REAL250004793303	0	33	-1.0	-45.11	283.83	-1.38	-46.49
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004793304	0	29	-1.0	-55.75	271.39	1.16	-54.59
CC1CCOC1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004793305	0	34	-1.0	-53.23	293.06	1.53	-51.70
COC1CC(CC(=O)[N-]S(=O)(=O)CCCF)C1(C)C	REAL250004793306	0	40	-1.0	-48.29	333.62	2.12	-46.17
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NN1C	REAL250004793307	0	30	-1.0	-59.67	277.24	0.53	-59.14
O=C([N-]S(=O)(=O)CCCF)C1CCC2(CC2(F)F)C1	REAL250004793308	0	34	-1.0	-51.26	305.13	3.36	-47.90
O=C([N-]S(=O)(=O)CCCF)C1CCCC2C1C2(F)F	REAL250004793309	0	34	-1.0	-54.37	295.04	3.17	-51.20
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CCCF)C2	REAL250004793310	0	35	-1.0	-49.06	305.57	3.66	-45.40
O=C([N-]S(=O)(=O)CCCF)C1CCC2C1C2(F)F	REAL250004793311	0	31	-1.0	-52.94	275.26	2.46	-50.48
CC1=C(Cl)C=NN1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004793312	0	30	-1.0	-49.64	294.76	1.37	-48.27
O=C(CC12CCC(CC1)C2)[N-]S(=O)(=O)CCCF	REAL250004793313	0	37	-1.0	-49.62	299.98	3.49	-46.13
O=C([N-]S(=O)(=O)CCCF)C1CC=CC2=CC=CC=C21	REAL250004793314	0	35	-1.0	-50.69	308.41	4.51	-46.18
CCCOCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004793315	0	36	-1.0	-49.50	314.95	1.59	-47.91
O=C([N-]S(=O)(=O)CCCF)C1=CN2C=NN=C2C=N1	REAL250004793316	0	28	-1.0	-47.71	270.82	1.76	-45.95
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC2=NC=CC=C12	REAL250004793317	0	32	-1.0	-52.67	289.81	2.69	-49.98
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004793318	0	41	-1.0	-48.15	321.59	3.44	-44.71
COC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CCCF)C2	REAL250004793319	0	38	-1.0	-49.06	325.44	2.10	-46.96
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCCF)C[C@@H]12	REAL250004793320	0	32	-1.0	-55.55	288.78	0.96	-54.59
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CCCF)CO1	REAL250004793321	0	37	-1.0	-47.76	304.35	1.30	-46.46
O=C(CC1CCCNC(=O)C1)[N-]S(=O)(=O)CCCF	REAL250004793322	0	37	-1.0	-62.81	308.68	-0.20	-63.01
CC1(C(=O)[N-]S(=O)(=O)CCCF)CC1C(F)(F)F	REAL250004793323	0	30	-1.0	-45.42	279.21	2.31	-43.11
O=C([N-]S(=O)(=O)CCCF)C1CCCCC12CCC2	REAL250004793324	0	40	-1.0	-49.02	310.43	4.04	-44.98
CC12CC(C(=O)[N-]S(=O)(=O)CCCF)(CO1)CCC2	REAL250004793325	0	38	-1.0	-49.36	309.12	1.56	-47.80
O=C([N-]S(=O)(=O)CCCF)C12CCCC1C2(F)F	REAL250004793326	0	31	-1.0	-50.24	283.19	2.68	-47.56
CN1C=NC2=C(C(=O)[N-]S(=O)(=O)CCCF)C=CC=C21	REAL250004793327	0	33	-1.0	-69.30	301.93	3.86	-65.44
O=C([N-]S(=O)(=O)CCCF)C12CCCCC1C2(F)F	REAL250004793328	0	34	-1.0	-49.91	294.38	3.12	-46.79
O=C([N-]S(=O)(=O)CCCF)C1=C(C2CC2)C=CO1	REAL250004793329	0	31	-1.0	-54.85	284.16	2.40	-52.45
CC1(CC(=O)[N-]S(=O)(=O)CCCF)CCCO1	REAL250004793330	0	34	-1.0	-48.84	283.66	1.55	-47.29
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004793331	0	33	-1.0	-55.17	302.07	-0.05	-55.22
O=C([N-]S(=O)(=O)CCCF)C1C2C3CC1C(=O)C32	REAL250004793332	0	31	-1.0	-58.62	277.99	2.06	-56.56
O=C([N-]S(=O)(=O)CCCF)C1=CC=CN2N=NC=C12	REAL250004793333	0	29	-1.0	-50.85	274.02	1.11	-49.74
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)CCCF	REAL250004793334	0	34	-1.0	-48.94	296.70	3.44	-45.50
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004793335	0	33	-1.0	-50.60	299.36	1.08	-49.52
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793336	0	38	-1.0	-49.00	311.97	3.20	-45.80
CC(C)N(C)C(=O)CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004793337	0	39	-1.0	-48.93	331.80	1.77	-47.16
O=C(CC1=CSC(Cl)=C1)[N-]S(=O)(=O)CCCF	REAL250004793338	0	27	-1.0	-45.62	283.46	2.53	-43.09
O=C([N-]S(=O)(=O)CCCF)C12CCC(F)(CC1)C2	REAL250004793339	0	34	-1.0	-49.21	291.62	2.83	-46.38
CC(CC(=O)[N-]S(=O)(=O)CCCF)CC(F)(F)F	REAL250004793340	0	32	-1.0	-47.92	289.11	2.31	-45.61
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793341	0	37	-1.0	-50.99	314.84	3.80	-47.19
O=C([N-]S(=O)(=O)CCCF)C1CCCC12CCC2	REAL250004793342	0	37	-1.0	-51.47	304.05	3.49	-47.98
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)CCCF)CN12	REAL250004793343	0	33	-1.0	-46.27	295.27	2.39	-43.88
CC12CC(CC(=O)[N-]S(=O)(=O)CCCF)(C1)CO2	REAL250004793344	0	35	-1.0	-50.48	299.12	1.14	-49.34
O=C([N-]S(=O)(=O)CCCF)C1=CN=C2C=CC=CN12	REAL250004793345	0	30	-1.0	-57.21	278.44	2.97	-54.24
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004793346	0	40	-1.0	-51.28	313.85	3.91	-47.37
O=C(CCC12CCC(CC1)C2)[N-]S(=O)(=O)CCCF	REAL250004793347	0	40	-1.0	-48.25	322.11	4.19	-44.06
O=C(CC12CC(C1)C(=O)NC2)[N-]S(=O)(=O)CCCF	REAL250004793348	0	35	-1.0	-48.56	299.73	-0.56	-49.12
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1C#N	REAL250004793349	0	30	-1.0	-45.58	289.23	1.46	-44.12
O=C([N-]S(=O)(=O)CCCF)[C@@H]1CCC(=O)O1	REAL250004793350	0	27	-1.0	-55.50	254.79	1.21	-54.29
O=C([N-]S(=O)(=O)CCCF)C(F)C1CCC1	REAL250004793351	0	30	-1.0	-47.75	268.85	2.05	-45.70
CC(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=C(C#N)C=C1	REAL250004793352	0	34	-1.0	-46.68	314.16	3.86	-42.82
O=C([N-]S(=O)(=O)CCCF)C(F)C1CCOC1	REAL250004793353	0	31	-1.0	-45.36	273.37	0.03	-45.33
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004793354	0	37	-1.0	-54.26	311.04	2.55	-51.71
O=C([N-]S(=O)(=O)CCCF)C1CC2(CCC2)CO1	REAL250004793355	0	35	-1.0	-53.83	299.19	2.21	-51.62
O=C([N-]S(=O)(=O)CCCF)C1CC2(CC(F)C2)C1	REAL250004793356	0	34	-1.0	-50.99	298.60	3.22	-47.77
O=C([N-]S(=O)(=O)CCCF)C1=CC2=CN=NN2C=C1	REAL250004793357	0	29	-1.0	-47.10	275.47	0.95	-46.15
O=C([N-]S(=O)(=O)CCCF)C12CC(C1)OC2	REAL250004793358	0	29	-1.0	-47.92	260.70	-0.22	-48.14
CN1C=C(SCC(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004793359	0	31	-1.0	-50.32	300.14	1.26	-49.06
O=C(CC1CC2(CCC2)CO1)[N-]S(=O)(=O)CCCF	REAL250004793360	0	38	-1.0	-53.04	319.86	2.63	-50.41
O=C([N-]S(=O)(=O)CCCF)C1=CC=C(CCF)C=C1	REAL250004793361	0	33	-1.0	-52.23	303.53	3.97	-48.26
O=C([N-]S(=O)(=O)CCCF)C1CC2=CSC=C2C1	REAL250004793362	0	31	-1.0	-47.89	288.86	2.98	-44.91
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)CCCF)C=CC2=N1	REAL250004793363	0	33	-1.0	-47.92	302.32	3.54	-44.38
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004793364	0	42	-1.0	-49.14	316.72	3.72	-45.42
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004793365	0	42	-1.0	-50.23	327.96	4.06	-46.17
COC1=CN=NC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004793366	0	29	-1.0	-52.12	274.70	-1.33	-53.45
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793367	0	30	-1.0	-48.20	280.41	2.32	-45.88
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793368	0	34	-1.0	-46.00	293.78	-0.98	-46.98
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793369	0	36	-1.0	-49.80	302.67	3.04	-46.76
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793370	0	31	-1.0	-51.31	268.94	-0.09	-51.40
CC1(C)CC(CC(=O)[N-]S(=O)(=O)CCCF)CO1	REAL250004793371	0	37	-1.0	-49.03	312.19	1.52	-47.51
O=C(CC1CCC(=O)NC1=O)[N-]S(=O)(=O)CCCF	REAL250004793372	0	33	-1.0	-58.61	293.13	-0.25	-58.86
O=C([N-]S(=O)(=O)CCCF)C1CCCCC(=O)C1	REAL250004793373	0	35	-1.0	-49.41	296.09	2.19	-47.22
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793374	0	32	-1.0	-45.41	294.27	0.31	-45.10
O=C([N-]S(=O)(=O)CCCF)C1CCC2(CCC2)O1	REAL250004793375	0	35	-1.0	-54.86	300.65	2.42	-52.44
CC1CCCC(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004793376	0	39	-1.0	-49.05	309.61	3.60	-45.45
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2CCC2=C1	REAL250004793377	0	31	-1.0	-55.61	281.58	3.74	-51.87
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@@H]1C(F)F	REAL250004793378	0	27	-1.0	-47.76	253.95	1.68	-46.08
O=C([N-]S(=O)(=O)CCCF)C1=NC2=NC=CN2C=C1	REAL250004793379	0	29	-1.0	-57.70	276.45	3.39	-54.31
COC(=O)C1CCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793380	0	36	-1.0	-50.66	313.24	2.46	-48.20
CC1=NNC(C(=O)[N-]S(=O)(=O)CCCF)=C1Cl	REAL250004793381	0	27	-1.0	-45.96	272.02	-0.23	-46.19
N#CC1(C(=O)[N-]S(=O)(=O)CCCF)CC(=O)C1	REAL250004793382	0	27	-1.0	-41.24	265.27	0.52	-40.72
CC12CC(C(=O)[N-]S(=O)(=O)CCCF)(C1)CCO2	REAL250004793383	0	35	-1.0	-49.32	294.97	1.11	-48.21
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004793384	0	33	-1.0	-50.00	292.44	2.06	-47.94
O=C([N-]S(=O)(=O)CCCF)C1=CN(CC(F)F)N=C1	REAL250004793385	0	30	-1.0	-50.88	292.95	1.22	-49.66
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCCNC1=O	REAL250004793386	0	37	-1.0	-42.72	296.97	-0.18	-42.90
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)CCCF	REAL250004793387	0	32	-1.0	-51.66	283.00	1.70	-49.96
O=C([N-]S(=O)(=O)CCCF)C1CC(C2CCC2)C1	REAL250004793388	0	37	-1.0	-50.92	311.44	3.93	-46.99
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004793389	0	33	-1.0	-54.00	312.61	3.96	-50.04
O=C([N-]S(=O)(=O)CCCF)C1CCCC2(CCC2)C1	REAL250004793390	0	40	-1.0	-50.50	322.45	4.18	-46.32
CC1(C(=O)[N-]S(=O)(=O)CCCF)C=CCCC1	REAL250004793391	0	34	-1.0	-50.32	286.65	2.83	-47.49
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC2=C1COC2	REAL250004793392	0	32	-1.0	-53.87	287.53	1.65	-52.22
CC1CC(C(=O)[N-]S(=O)(=O)CCCF)CCS1	REAL250004793393	0	34	-1.0	-46.92	298.89	2.96	-43.96
O=C([N-]S(=O)(=O)CCCF)C1(C2CCC2)CC1	REAL250004793394	0	34	-1.0	-51.93	289.07	3.27	-48.66
O=C([N-]S(=O)(=O)CCCF)C1(C2=CC=NC=C2)CC1	REAL250004793395	0	33	-1.0	-49.62	292.77	3.02	-46.60
COC12CCC(C(=O)[N-]S(=O)(=O)CCCF)(CC1)C2	REAL250004793396	0	38	-1.0	-51.56	316.24	1.59	-49.97
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004793397	0	32	-1.0	-47.75	281.95	2.08	-45.67
COC1CC(CCC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793398	0	37	-1.0	-50.20	319.61	1.79	-48.41
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)N2C=CC=CC2=N1	REAL250004793399	0	33	-1.0	-57.11	296.35	3.55	-53.56
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)CCCF)=NO1	REAL250004793400	0	32	-1.0	-53.25	291.55	1.75	-51.50
O=C([N-]S(=O)(=O)CCCF)C1(F)CC2(CCC2)C1	REAL250004793401	0	34	-1.0	-47.95	298.37	3.16	-44.79
O=C([N-]S(=O)(=O)CCCF)C1=NNC=C1C1CCC1	REAL250004793402	0	34	-1.0	-48.92	299.80	1.32	-47.60
O=C([N-]S(=O)(=O)CCCF)C1=C(C2CCC2)C=NN1	REAL250004793402	1	34	-1.0	-48.92	299.80	1.32	-47.60
CC1CC(C)(C(=O)[N-]S(=O)(=O)CCCF)CC(C)O1	REAL250004793403	0	40	-1.0	-49.98	325.83	2.01	-47.97
O=C([N-]S(=O)(=O)CCCF)[C@]12COC[C@H]1C2(F)F	REAL250004793404	0	29	-1.0	-48.46	274.66	0.09	-48.37
O=C(CC1=C2NC=CC=C2N=C1)[N-]S(=O)(=O)CCCF	REAL250004793405	0	33	-1.0	-65.61	302.80	1.15	-64.46
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CCCF	REAL250004793406	0	26	-1.0	-53.91	251.40	1.85	-52.06
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004793407	0	34	-1.0	-45.32	293.53	-1.27	-46.59
CCC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CS1	REAL250004793408	0	30	-1.0	-51.05	283.62	2.74	-48.31
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793409	0	36	0.0	-56.59	301.75	2.44	-54.15
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004793410	0	35	-1.0	-51.90	317.98	0.99	-50.91
COC(=O)[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1(C)C	REAL250004793411	0	36	-1.0	-54.80	313.72	2.72	-52.08
CCCC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NN1C	REAL250004793412	0	36	-1.0	-58.82	320.06	2.03	-56.79
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004793413	0	36	-1.0	-49.03	317.86	2.65	-46.38
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004793414	0	42	0.0	-52.45	325.29	3.32	-49.13
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NO1	REAL250004793415	0	35	-1.0	-52.19	313.25	2.41	-49.78
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793416	0	33	-1.0	-53.10	302.14	2.55	-50.55
CC1=[NH+]C=C2C=CC(C(=O)[N-]S(=O)(=O)CCCF)=CN21	REAL250004793417	0	33	-1.0	-48.82	302.48	3.61	-45.21
CC1=NC=C2C=CC(C(=O)[N-]S(=O)(=O)CCCF)=CN21	REAL250004793417	1	33	-1.0	-48.82	302.48	3.61	-45.21
O=C([N-]S(=O)(=O)CCCF)C(F)C1CCOCC1	REAL250004793418	0	34	-1.0	-46.81	291.39	0.82	-45.99
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793419	0	32	-1.0	-50.31	277.76	1.70	-48.61
N#CC1(C(=O)[N-]S(=O)(=O)CCCF)CC2CC2C1	REAL250004793420	0	32	-1.0	-44.95	289.54	2.67	-42.28
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793421	0	38	-1.0	-47.09	318.53	1.93	-45.16
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004793422	0	34	-1.0	-43.75	293.00	-0.91	-44.66
O=C([N-]S(=O)(=O)CCCF)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004793423	0	32	-1.0	-50.15	283.86	-1.09	-51.24
CC1CC(CC(=O)[N-]S(=O)(=O)CCCF)C(C)O1	REAL250004793424	0	37	-1.0	-47.23	307.31	1.39	-45.84
O=C([N-]S(=O)(=O)CCCF)C1=COC(Cl)=C1	REAL250004793425	0	24	-1.0	-48.57	253.85	0.91	-47.66
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)SC(F)=C1	REAL250004793426	0	27	-1.0	-45.57	268.53	2.07	-43.50
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)CCCF)[C@@H]1C(F)F	REAL250004793427	0	33	-1.0	-50.46	286.67	2.82	-47.64
O=C([N-]S(=O)(=O)CCCF)C1=CC(C2CC2)=CC=N1	REAL250004793428	0	33	-1.0	-55.64	299.35	2.59	-53.05
COC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)C(C)=N1	REAL250004793429	0	32	-1.0	-44.67	292.53	-2.32	-46.99
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793430	0	35	-1.0	-47.51	309.20	2.47	-45.04
O=C([N-]S(=O)(=O)CCCF)C1C2C3CC1CC32	REAL250004793431	0	32	-1.0	-51.57	274.00	2.92	-48.65
O=C([N-]S(=O)(=O)CCCF)C1CC(N2C=CN=C2)C1	REAL250004793432	0	34	-1.0	-47.68	301.35	3.26	-44.42
O=C([N-]S(=O)(=O)CCCF)C1CCCN2C=NN=C12	REAL250004793433	0	33	-1.0	-58.96	290.89	3.10	-55.86
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CN1C	REAL250004793434	0	31	-1.0	-60.53	282.40	2.39	-58.14
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C(F)=C1	REAL250004793435	0	33	-1.0	-56.75	301.49	3.89	-52.86
CCOC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CS1	REAL250004793436	0	31	-1.0	-59.03	296.98	2.55	-56.48
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)CCCF	REAL250004793437	0	36	0.0	-65.46	318.90	2.65	-62.81
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793438	0	39	0.0	-51.33	315.20	2.96	-48.37
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793438	1	39	0.0	-51.33	315.20	2.96	-48.37
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004793439	0	34	-1.0	-51.27	304.34	4.33	-46.94
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004793440	0	37	-1.0	-52.36	319.16	4.73	-47.63
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004793441	0	26	-1.0	-49.94	253.18	-2.26	-52.20
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793442	0	42	0.0	-51.30	336.69	3.70	-47.60
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004793442	1	42	0.0	-51.30	336.69	3.70	-47.60
O=C([N-]S(=O)(=O)CCCF)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004793443	0	33	-1.0	-50.19	293.46	3.86	-46.33
CCCCCCOCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793444	0	43	0.0	-11.76	339.53	5.33	-6.43
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(N)=O)S1	REAL250004793445	0	32	0.0	-18.16	281.01	0.27	-17.89
CCC1=CC=C(CCC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793446	0	43	0.0	-10.36	343.32	7.02	-3.34
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(Cl)O1	REAL250004793447	0	28	0.0	-11.90	255.64	3.72	-8.18
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CN(C)N=C1	REAL250004793448	0	35	0.0	-19.09	296.99	4.12	-14.97
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CSC=C1	REAL250004793449	0	34	0.0	-10.31	291.57	4.53	-5.78
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(F)C(F)=C1	REAL250004793450	0	31	0.0	-13.49	266.29	4.13	-9.36
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1F	REAL250004793451	0	35	0.0	-15.45	285.76	3.10	-12.35
CC1=C(C)SC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793452	0	34	0.0	-13.81	288.00	4.99	-8.82
CC1=CC=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793453	0	35	0.0	-15.36	297.85	5.28	-10.08
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004793454	0	37	0.0	-23.31	305.60	0.78	-22.53
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C#N)=C1	REAL250004793455	0	32	0.0	-18.68	274.35	4.87	-13.81
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCCC1	REAL250004793456	0	40	0.0	-9.41	298.69	5.06	-4.35
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=CC=C1Cl	REAL250004793457	0	34	0.0	-12.48	295.00	5.31	-7.17
CCC1=CC=CC(OCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793458	0	41	0.0	-11.70	331.84	6.24	-5.46
CC1=CC=C(OCC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793459	0	38	0.0	-12.48	309.39	5.38	-7.10
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(F)=CC(F)=C1	REAL250004793460	0	31	0.0	-10.04	262.97	3.87	-6.17
COC1=CC=CC=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793461	0	38	0.0	-11.22	309.55	4.24	-6.98
COC1=CC=C(CCC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793462	0	41	0.0	-11.78	329.93	4.87	-6.91
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004793463	0	38	0.0	-11.71	302.61	5.30	-6.41
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)S1	REAL250004793464	0	34	0.0	-10.99	286.41	4.30	-6.69
CCC1=CC=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793465	0	41	0.0	-15.06	336.76	7.72	-7.34
CC1=CC=CC(OC(C)C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793466	0	41	0.0	-19.00	324.92	6.13	-12.87
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1F	REAL250004793467	0	34	0.0	-13.36	276.90	4.45	-8.91
COC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=C1C	REAL250004793468	0	38	0.0	-13.28	299.65	3.78	-9.50
CCCCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793469	0	43	0.0	-13.70	339.27	7.50	-6.20
CC(C)S(=O)(=O)N(C)C(=O)CCN1CCSC1=O	REAL250004793470	0	36	0.0	-20.76	306.12	2.62	-18.14
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004793471	0	34	0.0	-12.20	277.17	0.23	-11.97
CC(=O)C1=CN(C)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793472	0	37	0.0	-16.52	287.17	3.41	-13.11
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CCC1C2	REAL250004793473	0	38	0.0	-14.10	284.32	5.22	-8.88
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC=C1Cl	REAL250004793474	0	31	0.0	-15.43	273.33	5.18	-10.25
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(F)C=C1	REAL250004793475	0	31	0.0	-14.07	263.33	4.78	-9.29
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(Cl)C=C1	REAL250004793476	0	31	0.0	-13.68	273.65	5.23	-8.45
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=CS1	REAL250004793477	0	31	0.0	-10.84	271.46	3.99	-6.85
CC(C)S(=O)(=O)N(C)C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004793478	0	36	0.0	-14.77	300.15	6.13	-8.64
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004793479	0	43	0.0	-13.55	329.52	6.82	-6.73
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)SC=C1	REAL250004793480	0	31	0.0	-11.79	254.59	3.32	-8.47
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793481	0	31	0.0	-13.83	269.50	4.43	-9.40
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(Cl)=C1	REAL250004793482	0	31	0.0	-15.10	270.22	5.00	-10.10
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CO1	REAL250004793483	0	32	0.0	-14.96	276.44	4.46	-10.50
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793484	0	35	0.0	-14.63	282.82	3.81	-10.82
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC=C1F	REAL250004793485	0	31	0.0	-15.32	259.16	3.79	-11.53
CC(=O)NC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793486	0	38	0.0	-18.39	311.26	3.54	-14.85
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=CC=C1	REAL250004793487	0	37	0.0	-10.01	302.60	5.69	-4.32
CC(C)S(=O)(=O)N(C)C(=O)CC1=CNC2=CC=CC=C12	REAL250004793488	0	38	0.0	-13.30	312.19	4.88	-8.42
CC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793489	0	40	0.0	-13.99	317.09	6.63	-7.36
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=C(F)C=C1	REAL250004793490	0	37	0.0	-11.29	306.84	5.64	-5.65
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(F)=C1	REAL250004793491	0	35	0.0	-10.42	288.23	3.30	-7.12
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC=C2S1	REAL250004793492	0	34	0.0	-14.65	293.81	6.03	-8.62
CC1=CC2=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CN2C=C1	REAL250004793493	0	37	0.0	-16.07	308.24	6.78	-9.29
COCC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793494	0	38	0.0	-15.55	308.55	4.21	-11.34
CC(C)S(=O)(=O)N(C)C(=O)C1CC2=CC=CC=C2S1	REAL250004793495	0	36	0.0	-16.91	306.41	6.54	-10.37
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=C(N1)SC=C2	REAL250004793496	0	32	0.0	-11.65	274.09	4.08	-7.57
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(Cl)=CN1C	REAL250004793497	0	32	0.0	-10.71	259.91	3.37	-7.34
CC(C)=CC1C(C(=O)N(C)S(=O)(=O)C(C)C)C1(C)C	REAL250004793498	0	44	0.0	-14.90	337.63	6.86	-8.04
COC1=CC=CC(CCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793499	0	41	0.0	-12.20	332.11	4.99	-7.21
CC1=CC=CC(CCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793500	0	40	0.0	-10.05	324.01	6.35	-3.70
COC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793501	0	35	0.0	-16.65	285.43	4.00	-12.65
COC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793502	0	38	0.0	-12.04	310.71	4.18	-7.86
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2OCOC2=C1	REAL250004793503	0	34	0.0	-16.68	282.58	3.38	-13.30
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C#N)C=C1	REAL250004793504	0	32	0.0	-16.57	274.21	4.89	-11.68
CC1=CC=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793505	0	34	0.0	-11.55	272.02	4.26	-7.29
CC1=CC(C)=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793506	0	37	0.0	-12.08	293.01	5.07	-7.01
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCCC1	REAL250004793507	0	40	0.0	-8.81	307.81	5.32	-3.49
CCOC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793508	0	38	0.0	-14.88	304.89	4.76	-10.12
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(F)=C1	REAL250004793509	0	31	0.0	-15.85	262.37	4.77	-11.08
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(F)C=C1F	REAL250004793510	0	31	0.0	-13.67	265.57	3.86	-9.81
COC1=CC=CC=C1CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793511	0	41	0.0	-12.22	330.93	5.05	-7.17
CC1=CC=CC(C)=C1OCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793512	0	41	0.0	-12.15	331.82	6.28	-5.87
CC(C)S(=O)(=O)N(C)C(=O)C1=CSC2=CC=CC=C12	REAL250004793513	0	34	0.0	-10.50	288.80	5.28	-5.22
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CC=C1C#N	REAL250004793514	0	36	0.0	-23.91	312.15	6.51	-17.40
CC1=CC=C(CCC(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1	REAL250004793515	0	43	0.0	-10.77	337.18	6.72	-4.05
CC1=NN(C)C(C)=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793516	0	40	0.0	-14.80	314.17	3.35	-11.45
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=NN1C	REAL250004793517	0	34	0.0	-15.89	273.26	2.67	-13.22
CC1=NN(CCC(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1	REAL250004793518	0	40	0.0	-11.62	320.68	3.69	-7.93
CC(NC(=O)C(C)(C)C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793519	0	43	0.0	-14.73	335.97	2.91	-11.82
CC(C)S(=O)(=O)N(C)C(=O)CCNC(=O)C(C)(C)C	REAL250004793520	0	43	0.0	-16.97	338.02	2.23	-14.74
CCCC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NN1	REAL250004793521	0	37	0.0	-14.84	304.36	3.89	-10.95
CCCC1=NNC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793521	1	37	0.0	-14.10	298.24	3.60	-10.50
CC(C)S(=O)(=O)N(C)C(=O)C1=C2N=CC=CN2N=C1	REAL250004793522	0	33	0.0	-21.43	276.61	2.66	-18.77
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793523	0	37	0.0	-14.23	299.81	6.15	-8.08
COC1=CC=CC(C=CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793524	0	39	0.0	-18.08	322.80	5.57	-12.51
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1	REAL250004793525	0	37	0.0	-11.04	296.01	5.39	-5.65
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=CC=C1F	REAL250004793526	0	34	0.0	-13.91	281.06	4.68	-9.23
CC1=CC=CC=C1OCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793527	0	38	0.0	-12.46	308.06	5.42	-7.04
CC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793528	0	34	0.0	-12.49	273.67	4.62	-7.87
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C	REAL250004793529	0	37	0.0	-12.70	292.09	5.22	-7.48
CC(C)S(=O)(=O)N(C)C(=O)CSC1=CC=NC=C1	REAL250004793530	0	34	0.0	-12.12	292.73	3.49	-8.63
CC(C)S(=O)(=O)N(C)C(=O)C(C)OC1=CC=CC=C1	REAL250004793531	0	38	0.0	-19.27	307.48	5.70	-13.57
COC1=CC=CC(CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793532	0	38	0.0	-11.76	305.28	3.94	-7.82
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCCCC1	REAL250004793533	0	43	0.0	-8.63	323.38	5.86	-2.77
CC(C)S(=O)(=O)N(C)C(=O)CCCC1=CC=CS1	REAL250004793534	0	37	0.0	-10.82	308.86	5.32	-5.50
CCC1=C(C)C=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793535	0	37	0.0	-13.60	309.23	5.76	-7.84
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC=C2OC1	REAL250004793536	0	37	0.0	-15.76	299.51	5.13	-10.63
CCC1=C(C)SC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793537	0	37	0.0	-14.54	307.56	5.71	-8.83
CC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793538	0	33	0.0	-15.26	278.85	2.95	-12.31
CC(C)S(=O)(=O)N(C)C(=O)CCN1C(=O)CCC1=O	REAL250004793539	0	37	0.0	-16.46	302.48	2.08	-14.38
CC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793540	0	33	0.0	-17.25	293.16	4.27	-12.98
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(Cl)C=C1F	REAL250004793541	0	31	0.0	-13.41	275.89	4.31	-9.10
CC(C)S(=O)(=O)N(C)C(=O)C1CCCN(C(N)=O)C1	REAL250004793542	0	40	0.0	-18.93	310.27	1.25	-17.68
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)O1	REAL250004793543	0	34	0.0	-12.30	278.49	3.47	-8.83
CC1=CC=CC=C1C=CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793544	0	38	0.0	-15.15	311.45	6.80	-8.35
CC1=CC=CC(OCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793545	0	38	0.0	-11.80	311.46	5.50	-6.30
CC1=CC=C(OCC(=O)N(C)S(=O)(=O)C(C)C)C=C1C	REAL250004793546	0	41	0.0	-12.79	326.39	5.92	-6.87
CC1=CC=C(OCCC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793547	0	41	0.0	-10.53	327.01	4.94	-5.59
CCC1=CC=C(OCC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793548	0	41	0.0	-11.38	332.94	6.27	-5.11
CC(C)S(=O)(=O)N(C)C(=O)COC1=CC=C(F)C=C1	REAL250004793549	0	35	0.0	-11.29	296.46	4.89	-6.40
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(Cl)S1	REAL250004793550	0	28	0.0	-13.31	263.93	4.26	-9.05
CC1=CC=CC(C=CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793551	0	38	0.0	-15.94	314.73	6.94	-9.00
CC(=O)N1CCC(C(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004793552	0	41	0.0	-23.77	314.59	3.65	-20.12
CC1=CC=CC2=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CN21	REAL250004793553	0	37	0.0	-16.65	307.72	6.70	-9.95
CC1=CC=CC=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793554	0	37	0.0	-11.00	297.70	5.35	-5.65
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004793555	0	37	0.0	-24.86	303.59	0.70	-24.16
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2CCCC2=C1	REAL250004793556	0	38	0.0	-14.17	300.27	6.46	-7.71
CC1=NOC(C)=C1CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793557	0	39	0.0	-13.69	319.77	4.46	-9.23
COCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793558	0	38	0.0	-15.33	308.45	4.23	-11.10
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004793559	0	35	0.0	-21.06	291.43	1.49	-19.57
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C2CCCC2=C1	REAL250004793560	0	41	0.0	-11.47	326.76	6.79	-4.68
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=CC=C1F	REAL250004793561	0	37	0.0	-9.60	308.16	5.72	-3.88
CC1=CC=C(OCC(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1	REAL250004793562	0	41	0.0	-12.41	329.47	6.08	-6.33
CC(C)S(=O)(=O)N(C)C(=O)CSCC#N	REAL250004793563	0	29	0.0	-17.34	264.04	3.00	-14.34
CC(C)OC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793564	0	41	0.0	-14.26	322.84	5.39	-8.87
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC=C2O1	REAL250004793565	0	34	0.0	-13.88	288.00	5.63	-8.25
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2CCCCC2=C1	REAL250004793566	0	41	0.0	-15.99	315.79	7.08	-8.91
CC(C)S(=O)(=O)N(C)C(=O)CC(C)C1=CC=CC=C1	REAL250004793567	0	40	0.0	-10.26	311.06	5.87	-4.39
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=C(CCC2)S1	REAL250004793568	0	35	0.0	-13.92	293.81	5.66	-8.26
COC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793569	0	37	0.0	-15.82	308.18	5.16	-10.66
CCOC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793570	0	41	0.0	-11.87	332.60	5.11	-6.76
CC1=CC=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793571	0	38	0.0	-15.24	315.27	6.96	-8.28
CCSCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793572	0	34	0.0	-9.02	286.19	4.01	-5.01
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793573	0	34	0.0	-13.86	284.42	4.83	-9.03
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004793574	0	35	0.0	-24.60	290.45	1.48	-23.12
CC(C)S(=O)(=O)N(C)C(=O)C1CCN(C)C(=O)C1	REAL250004793575	0	38	0.0	-19.87	297.79	2.92	-16.95
C=CCOC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793576	0	39	0.0	-14.37	317.57	5.33	-9.04
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C)C(=O)C=C1	REAL250004793577	0	34	0.0	-19.49	289.19	3.74	-15.75
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCCO1	REAL250004793578	0	38	0.0	-9.33	293.64	2.74	-6.59
CC(C)S(=O)(=O)N(C)C(=O)C1COCCO1	REAL250004793579	0	33	0.0	-17.01	265.73	1.64	-15.37
CC(C)S(=O)(=O)N(C)C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004793580	0	33	0.0	-17.90	286.85	2.75	-15.15
CC(C)S(=O)(=O)N(C)C(=O)CCC(C)(F)F	REAL250004793581	0	33	0.0	-10.24	272.60	3.54	-6.70
CC(C)S(=O)(=O)N(C)C(=O)COC1CCCCC1	REAL250004793582	0	41	0.0	-10.88	317.60	4.92	-5.96
CC(C)S(=O)(=O)N(C)C(=O)CCOCC(F)(F)F	REAL250004793583	0	34	0.0	-10.82	295.09	2.38	-8.44
CCOCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793584	0	37	0.0	-11.51	297.16	2.71	-8.80
CC(C)OCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793585	0	37	0.0	-9.69	294.29	2.65	-7.04
CC(C)S(=O)(=O)N(C)C(=O)CCOCC1CCCO1	REAL250004793586	0	42	0.0	-11.58	331.63	2.29	-9.29
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C)C(=O)NC1=O	REAL250004793587	0	34	0.0	-14.65	282.44	-0.03	-14.68
CC(C)S(=O)(=O)N(C)C(=O)C1=NOC2=C1CCCC2	REAL250004793588	0	37	0.0	-12.95	296.28	5.34	-7.61
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=NN1C	REAL250004793589	0	35	0.0	-17.79	296.51	3.92	-13.87
CC(C)S(=O)(=O)N(C)C(=O)C1=NNC(C(C)(C)C)=C1	REAL250004793590	0	40	0.0	-14.73	321.26	4.34	-10.39
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004793590	1	40	0.0	-14.19	318.25	4.17	-10.02
CC(C)S(=O)(=O)N(C)C(=O)CC1=NN2C=CC=NC2=N1	REAL250004793591	0	35	0.0	-22.78	292.98	4.54	-18.24
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793592	0	34	0.0	-11.89	271.50	4.40	-7.49
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004793593	0	37	0.0	-13.46	296.34	5.99	-7.47
CC(C)S(=O)(=O)N(C)C(=O)CC1=CSC=C1	REAL250004793594	0	31	0.0	-10.56	265.75	3.57	-6.99
COC1=CC=CC=C1C=CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793595	0	39	0.0	-18.75	321.67	5.64	-13.11
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(CC#N)=C1	REAL250004793596	0	35	0.0	-16.99	292.36	4.90	-12.09
CC(C)S(=O)(=O)N(C)C(=O)C1COC2=CC=CC=C2C1	REAL250004793597	0	39	0.0	-14.60	307.46	5.14	-9.46
CCOC(=O)NCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793598	0	38	0.0	-15.11	311.98	0.51	-14.60
CC(=O)NCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793599	0	34	0.0	-17.68	279.81	0.11	-17.57
CCCOC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793600	0	41	0.0	-14.09	326.16	5.55	-8.54
COCCSCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793601	0	35	0.0	-11.27	296.80	2.31	-8.96
CC(C)S(=O)(=O)N(C)C(=O)COC1=CC=CC(C#N)=C1	REAL250004793602	0	36	0.0	-15.86	308.83	5.10	-10.76
CC(C)S(=O)(=O)N(C)C(=O)CCCC1CCCCC1	REAL250004793603	0	46	0.0	-9.55	342.72	6.52	-3.03
CC(C)S(=O)(=O)N(C)C(=O)CCCOC1=CC=CC=C1	REAL250004793604	0	41	0.0	-11.80	332.58	5.27	-6.53
CC(=O)NCCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793605	0	43	0.0	-16.43	343.49	2.54	-13.89
C=CCSCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793606	0	32	0.0	-11.33	275.93	3.80	-7.53
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)N1C	REAL250004793607	0	35	0.0	-13.04	259.96	3.35	-9.69
CC(C)S(=O)(=O)N(C)C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004793608	0	34	0.0	-13.82	281.21	3.74	-10.08
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004793609	0	34	0.0	-11.97	276.67	4.49	-7.48
COCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793610	0	35	0.0	-15.08	294.17	2.98	-12.10
COC1=CC(CC(=O)N(C)S(=O)(=O)C(C)C)=CC=C1C	REAL250004793611	0	41	0.0	-13.23	329.87	4.86	-8.37
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=C(C#N)C=C1	REAL250004793612	0	38	0.0	-13.78	321.29	5.97	-7.81
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2OCCC2=C1	REAL250004793613	0	36	0.0	-13.03	285.98	3.59	-9.44
CC(C)S(=O)(=O)N(C)C(=O)C1=NNC(C2CC2)=C1	REAL250004793614	0	35	0.0	-13.91	290.39	3.80	-10.11
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C2CC2)=NN1	REAL250004793614	1	35	0.0	-13.97	287.97	2.98	-10.99
CC(CC(=O)N(C)S(=O)(=O)C(C)C)CC(C)(C)C	REAL250004793615	0	45	0.0	-9.23	328.17	5.50	-3.73
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)N1C	REAL250004793616	0	38	0.0	-13.42	297.79	4.51	-8.91
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=CO1	REAL250004793617	0	34	0.0	-11.79	281.18	3.69	-8.10
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=CS1	REAL250004793618	0	34	0.0	-9.10	292.84	4.78	-4.32
CC(C)CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793619	0	43	0.0	-14.09	338.10	7.40	-6.69
CSC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793620	0	35	0.0	-14.29	297.01	5.73	-8.56
CC(C)S(=O)(=O)N(C)C(=O)COCC1=CC=CC=C1	REAL250004793621	0	38	0.0	-12.74	315.61	5.30	-7.44
CC(C)S(=O)(=O)N(C)C(=O)C(C)OCC1=CC=CC=C1	REAL250004793622	0	41	0.0	-19.49	330.74	6.04	-13.45
CC(C)S(=O)(=O)N(C)C(=O)COC1CCCC1	REAL250004793623	0	38	0.0	-11.01	300.64	4.30	-6.71
CCC(=O)NC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793624	0	37	0.0	-15.22	300.98	1.85	-13.37
CC(C)S(=O)(=O)N(C)C(=O)CCN1C=CC=N1	REAL250004793625	0	34	0.0	-11.37	278.12	2.61	-8.76
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C2OCCC2=C1	REAL250004793626	0	39	0.0	-12.99	317.12	4.72	-8.27
CC(C)S(=O)(=O)N(C)C(=O)CN(C)S(C)(=O)=O	REAL250004793627	0	35	0.0	-15.76	291.58	-0.65	-16.41
CC(=O)N(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793628	0	34	0.0	-15.86	276.30	1.78	-14.08
CC(C)S(=O)(=O)N(C)C(=O)CCCNC(=O)C1CC1	REAL250004793629	0	41	0.0	-14.42	334.31	2.60	-11.82
CC(C)SCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793630	0	34	0.0	-11.01	281.40	3.85	-7.16
CCCOC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793631	0	41	0.0	-14.32	326.43	5.05	-9.27
CCCCSCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793632	0	37	0.0	-11.00	307.68	4.84	-6.16
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(F)=CC=C1F	REAL250004793633	0	31	0.0	-16.80	269.66	4.89	-11.91
CC1=CC(OCC(=O)N(C)S(=O)(=O)C(C)C)=NO1	REAL250004793634	0	34	0.0	-13.52	289.89	1.76	-11.76
CON=CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793635	0	38	0.0	-17.57	320.39	4.82	-12.75
CC(C)S(=O)(=O)N(C)C(=O)CCN1C=CC=CC1=O	REAL250004793636	0	37	0.0	-14.93	306.41	3.95	-10.98
CC(C)S(=O)(=O)N(C)C(=O)CCCCNC(N)=O	REAL250004793637	0	39	0.0	-18.64	315.21	-1.04	-19.68
CC(C)S(=O)(=O)N(C)C(=O)CSC(C)(C)C	REAL250004793638	0	37	0.0	-10.92	297.99	4.34	-6.58
CC1=NOC(C)=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793639	0	36	0.0	-13.47	298.37	3.66	-9.81
CC(C)S(=O)(=O)N(C)C(=O)C1CC(=O)N(C2CC2)C1	REAL250004793640	0	39	0.0	-25.81	313.37	4.20	-21.61
CC(C)S(=O)(=O)N(C)C(=O)C1=C2NN=CC2=CC=C1	REAL250004793641	0	34	0.0	-11.72	279.16	2.74	-8.98
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=CNN=C21	REAL250004793641	1	34	0.0	-16.79	280.60	2.77	-14.02
CC(C)S(=O)(=O)N(C)C(=O)C1CC1(Cl)Cl	REAL250004793642	0	28	0.0	-15.20	267.01	4.48	-10.72
CSCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793643	0	35	0.0	-15.16	307.65	5.27	-9.89
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793644	0	34	0.0	-14.33	290.24	5.22	-9.11
COC1=CC=C(C)C=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793645	0	41	0.0	-11.79	330.06	4.84	-6.95
CCN1C(C)=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004793646	0	41	0.0	-15.09	322.95	6.15	-8.94
CC(C)S(=O)(=O)N(C)C(=O)CC1CCS(=O)(=O)C1	REAL250004793647	0	37	0.0	-17.40	302.77	0.53	-16.87
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004793648	0	33	0.0	-20.67	284.15	5.36	-15.31
CCCCCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793649	0	45	0.0	-8.95	344.71	6.33	-2.62
COC1=CC=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793650	0	35	0.0	-16.58	284.52	4.29	-12.29
CCCCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793651	0	42	0.0	-8.93	323.21	5.55	-3.38
CCCCCCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793652	0	48	0.0	-8.83	371.68	7.35	-1.48
COC(C(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004793653	0	38	0.0	-16.91	307.59	4.96	-11.95
CC(C)S(=O)(=O)N(C)C(=O)CCCC1=CC=CC=C1	REAL250004793654	0	40	0.0	-10.71	324.09	6.47	-4.24
COC(=O)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793655	0	37	0.0	-20.36	308.27	5.14	-15.22
CC(C)C1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NN1	REAL250004793656	0	37	0.0	-14.86	302.08	3.84	-11.02
CC(C)C1=NNC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793656	1	37	0.0	-14.19	298.22	3.58	-10.61
CC(C)S(=O)(=O)N(C)C(=O)COC1=CC=C(C#N)C=C1	REAL250004793657	0	36	0.0	-13.63	310.87	5.24	-8.39
CCC1=CC=CC=C1OCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793658	0	41	0.0	-11.42	331.75	6.29	-5.13
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2C=CC=CC2=N1	REAL250004793659	0	34	0.0	-16.58	286.97	6.12	-10.46
CCCSCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793660	0	34	0.0	-10.97	285.10	3.94	-7.03
CC(C)S(=O)(=O)N(C)C(=O)C1=CNC(C(N)=O)=C1	REAL250004793661	0	33	0.0	-21.49	280.59	-0.57	-22.06
CC(C)S(=O)(=O)N(C)C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004793662	0	33	0.0	-23.67	291.70	3.92	-19.75
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1OCO2	REAL250004793663	0	34	0.0	-18.88	279.61	3.29	-15.59
CC(C)S(=O)(=O)N(C)C(=O)C=C(C1CC1)C1CC1	REAL250004793664	0	39	0.0	-9.18	294.85	5.35	-3.83
CC(C)S(=O)(=O)N(C)C(=O)CCN1C=C(Cl)C=N1	REAL250004793665	0	34	0.0	-10.69	295.20	3.12	-7.57
CC(=CC(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004793666	0	38	0.0	-10.80	304.29	5.82	-4.98
CCOC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793667	0	38	0.0	-16.49	304.83	4.71	-11.78
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CN(C)N=C1	REAL250004793668	0	37	0.0	-12.80	304.21	3.46	-9.34
CC(C)S(=O)(=O)N(C)C(=O)C1=C(Cl)N=CS1	REAL250004793669	0	27	0.0	-18.30	253.98	2.09	-16.21
CC(C)S(=O)(=O)N(C)C(=O)CNC(=O)CC(C)(C)C	REAL250004793670	0	43	0.0	-11.39	332.37	2.23	-9.16
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C2OCOC2=C1	REAL250004793671	0	37	0.0	-13.12	307.31	3.54	-9.58
COC1=CC=CC(C(C)C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793672	0	41	0.0	-16.82	325.16	5.26	-11.56
CC(C)S(=O)(=O)N(C)C(=O)CCOCC1=CC=CC=C1	REAL250004793673	0	41	0.0	-10.66	336.62	4.98	-5.68
CC(C)S(=O)(=O)N(C)C(=O)CN1C=CC2=CC=CC=C21	REAL250004793674	0	38	0.0	-13.08	314.43	6.28	-6.80
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC=C2N1C	REAL250004793675	0	38	0.0	-13.01	300.94	5.20	-7.81
CC(C)S(=O)(=O)N(C)C(=O)CCC1=NC=CS1	REAL250004793676	0	33	0.0	-12.12	281.92	2.55	-9.57
CC(C)CCSCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793677	0	40	0.0	-10.85	325.25	5.35	-5.50
CCOC(CC)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793678	0	37	0.0	-17.06	289.16	3.82	-13.24
CC(C)COC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793679	0	40	0.0	-17.15	317.94	4.79	-12.36
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC2=CC=CC=C2O1	REAL250004793680	0	37	0.0	-15.15	303.65	5.17	-9.98
CC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793681	0	34	0.0	-11.14	293.35	4.79	-6.35
CCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)SC=C1	REAL250004793682	0	34	0.0	-10.53	280.30	4.27	-6.26
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C(N)=O)=CS1	REAL250004793683	0	32	0.0	-24.75	281.41	0.28	-24.47
CC(C)S(=O)(=O)N(C)C(=O)CS(C)(=O)=O	REAL250004793684	0	30	0.0	-22.46	260.11	-1.05	-23.51
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004793685	0	34	0.0	-17.99	281.85	1.24	-16.75
CCC1=NC(CC(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004793686	0	36	0.0	-14.03	302.54	3.31	-10.72
CC(C)S(=O)(=O)N(C)C(=O)C(C)OCC1CC1	REAL250004793687	0	38	0.0	-18.16	306.86	4.82	-13.34
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCCC1C	REAL250004793688	0	43	0.0	-8.59	318.26	5.62	-2.97
COCC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004793689	0	34	0.0	-14.91	299.07	2.37	-12.54
CC(C)S(=O)(=O)N(C)C(=O)CC(C1CC1)C1CC1	REAL250004793690	0	41	0.0	-8.92	317.30	6.08	-2.84
CCC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793691	0	33	0.0	-14.73	286.39	3.30	-11.43
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(=O)N1	REAL250004793692	0	34	0.0	-24.05	282.50	2.33	-21.72
COCCOCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793693	0	38	0.0	-12.15	307.64	1.16	-10.99
CC(C)S(=O)(=O)N(C)C(=O)C(C)OCC1=CC=CC=C1	REAL250004793694	0	41	0.0	-19.49	330.74	6.04	-13.45
CC(C)S(=O)(=O)N(C)C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004793695	0	43	0.0	-8.65	321.08	6.20	-2.45
CC(=CC(=O)N(C)S(=O)(=O)C(C)C)C1=CC=C(F)C=C1	REAL250004793696	0	38	0.0	-13.35	320.71	6.97	-6.38
CC(C)CCOCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793697	0	40	0.0	-11.77	315.33	4.37	-7.40
COCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793698	0	37	0.0	-10.75	296.80	2.52	-8.23
CC(C)S(=O)(=O)N(C)C(=O)COCCC1=CC=CC=C1	REAL250004793699	0	41	0.0	-11.64	337.12	6.08	-5.56
CC(C)S(=O)(=O)N(C)C(=O)C1=CSC(C2CC2)=N1	REAL250004793700	0	34	0.0	-13.24	293.83	4.83	-8.41
C=CCCOC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793701	0	38	0.0	-17.35	307.18	4.41	-12.94
CC1=C2OC(C(=O)N(C)S(=O)(=O)C(C)C)=CC2=CC=C1	REAL250004793702	0	37	0.0	-13.56	309.08	6.28	-7.28
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2COCC2=C1	REAL250004793703	0	36	0.0	-15.19	294.16	4.06	-11.13
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793704	0	30	0.0	-14.74	265.07	2.57	-12.17
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CSC=N1	REAL250004793705	0	31	0.0	-15.07	280.22	3.47	-11.60
CCC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793706	0	36	0.0	-14.96	302.74	3.80	-11.16
CC(C)S(=O)(=O)N(C)C(=O)CC(C)C1CCCCC1	REAL250004793707	0	46	0.0	-8.30	335.68	6.27	-2.03
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004793708	0	34	0.0	-14.75	280.72	-0.82	-15.57
CC(C)S(=O)(=O)N(C)C(=O)CC1=CN(C)N=C1	REAL250004793709	0	34	0.0	-16.22	281.88	2.57	-13.65
CCN1N=C(C)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793710	0	37	0.0	-13.63	303.61	3.31	-10.32
CC1=CC=CC(CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793711	0	37	0.0	-11.81	297.59	5.35	-6.46
CC(C)S(=O)(=O)N(C)C(=O)C1CCCCCC1	REAL250004793712	0	40	0.0	-13.40	289.70	5.28	-8.12
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(F)=C1F	REAL250004793713	0	31	0.0	-17.70	265.50	3.85	-13.85
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCC(C)C1	REAL250004793714	0	43	0.0	-9.30	313.02	5.43	-3.87
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(F)F)C=C1	REAL250004793715	0	34	0.0	-15.47	291.09	5.63	-9.84
CC(C)C1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004793716	0	36	0.0	-13.74	306.99	4.76	-8.98
CC1=NOC(C)=C1C(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793717	0	39	0.0	-20.44	308.02	4.56	-15.88
CC1=NN2C=CC=NC2=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793718	0	36	0.0	-18.67	300.17	3.51	-15.16
CC(C)S(=O)(=O)N(C)C(=O)C1CCOC2=CC=CC=C21	REAL250004793719	0	39	0.0	-10.68	307.30	4.58	-6.10
CCC1=CC=C(C(C)C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793720	0	43	0.0	-16.12	336.34	7.23	-8.89
CCSC(C(=O)N(C)S(=O)(=O)C(C)C)C(C)C	REAL250004793721	0	40	0.0	-8.91	298.58	4.62	-4.29
CC(C)CC(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793722	0	42	0.0	-9.31	313.22	5.13	-4.18
CCCCCCC(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793723	0	48	0.0	-9.43	362.92	7.03	-2.40
CC1=CC=C(F)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793724	0	34	0.0	-19.39	284.65	5.49	-13.90
CC(C)S(=O)(=O)N(C)C(=O)CCN1CCCC1=O	REAL250004793725	0	38	0.0	-19.48	305.10	2.85	-16.63
CC1=CC=C(C)C(CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793726	0	40	0.0	-11.88	318.52	5.97	-5.91
CC(C)CCC(=O)NCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793727	0	43	0.0	-12.33	337.81	2.37	-9.96
CC(C)S(=O)(=O)N(C)C(=O)CC1CC2CCC1C2	REAL250004793728	0	41	0.0	-8.81	306.29	5.45	-3.36
CC(C)S(=O)(=O)N(C)C(=O)CCCN1C=CC=N1	REAL250004793729	0	37	0.0	-15.27	302.92	3.54	-11.73
CCOCCOC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793730	0	41	0.0	-19.19	331.82	3.52	-15.67
CC1=CC=C(C(C)C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793731	0	40	0.0	-16.35	318.16	6.70	-9.65
CNC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004793732	0	37	0.0	-14.61	303.89	0.32	-14.29
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1Cl	REAL250004793733	0	34	0.0	-12.67	285.54	4.83	-7.84
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CN(C)C1=O	REAL250004793734	0	34	0.0	-17.83	277.74	2.75	-15.08
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C(F)F)=C1	REAL250004793735	0	34	0.0	-19.19	287.64	5.42	-13.77
CCC(CC(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004793736	0	43	0.0	-8.96	330.64	6.59	-2.37
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=CC=CC=C21	REAL250004793737	0	38	0.0	-10.76	303.03	5.84	-4.92
COC(=O)NCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793738	0	35	0.0	-15.34	290.65	-0.49	-15.83
CC(=O)N1CCCC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004793739	0	41	0.0	-17.79	317.75	3.88	-13.91
CC(C)S(=O)(=O)N(C)C(=O)CN1N=CC2=CC=CC=C21	REAL250004793740	0	37	0.0	-14.31	304.46	4.16	-10.15
CC1=CC=CC=C1CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793741	0	40	0.0	-9.79	317.98	6.16	-3.63
COC(=O)N(C)CCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793742	0	41	0.0	-13.72	334.24	3.02	-10.70
COC(=O)NCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793743	0	38	0.0	-13.63	308.85	0.18	-13.45
CC(C)S(=O)(=O)N(C)C(=O)CC1=CCCCC1	REAL250004793744	0	38	0.0	-9.30	297.11	5.10	-4.20
CC(C)S(=O)(=O)N(C)C(=O)CCCC(C)(C)C	REAL250004793745	0	42	0.0	-9.56	318.36	5.14	-4.42
COC(=O)CSCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793746	0	37	0.0	-13.41	321.18	4.05	-9.36
CCC(CC(=O)N(C)S(=O)(=O)C(C)C)C(C)C	REAL250004793747	0	42	0.0	-9.22	306.95	4.73	-4.49
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(C2CC2)S1	REAL250004793748	0	34	0.0	-15.17	291.64	4.20	-10.97
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004793749	0	36	0.0	-20.90	297.62	2.96	-17.94
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=C1F	REAL250004793750	0	34	0.0	-11.45	276.81	4.43	-7.02
CC(C)S(=O)(=O)N(C)C(=O)COCC1CCCO1	REAL250004793751	0	39	0.0	-13.95	307.33	2.46	-11.49
CC(C)S(=O)(=O)N(C)C(=O)C1=COC2=CC=CC=C12	REAL250004793752	0	34	0.0	-11.21	276.69	4.17	-7.04
CC(C)S(=O)(=O)N(C)C(=O)C1COC2=CC=CC=C21	REAL250004793753	0	36	0.0	-20.35	297.42	4.69	-15.66
CCOC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C	REAL250004793754	0	41	0.0	-13.33	324.98	4.98	-8.35
CC(C)S(=O)(=O)N(C)C(=O)C=CC1CCOCC1	REAL250004793755	0	39	0.0	-16.10	312.00	4.27	-11.83
CC(C)S(=O)(=O)N(C)C(=O)CCCS(C)(=O)=O	REAL250004793756	0	36	0.0	-22.91	305.26	0.22	-22.69
CC1=NN(C)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793757	0	34	0.0	-20.45	277.21	3.03	-17.42
CSC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793758	0	32	0.0	-11.30	272.33	3.81	-7.49
CC(C)S(=O)(=O)N(C)C(=O)C(C)CC1=CC=CC=C1	REAL250004793759	0	40	0.0	-14.18	314.80	6.57	-7.61
CCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004793760	0	34	0.0	-13.46	275.51	2.36	-11.10
COC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004793761	0	33	0.0	-14.32	271.94	-1.77	-16.09
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2C=NN=C2C=C1	REAL250004793762	0	33	0.0	-17.95	278.06	5.07	-12.88
CC(C)S(=O)(=O)N(C)C(=O)COC1CCCCC1C	REAL250004793763	0	44	0.0	-11.08	329.93	5.42	-5.66
CC(C)NC(=O)CCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793764	0	43	0.0	-17.21	344.41	2.64	-14.57
CC(C)S(=O)(=O)N(C)C(=O)CC1CCOCC1	REAL250004793765	0	38	0.0	-10.77	289.74	2.67	-8.10
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CSC=N1	REAL250004793766	0	33	0.0	-12.27	284.73	2.60	-9.67
CC1=NN=C2C=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CN12	REAL250004793767	0	36	0.0	-20.36	299.82	5.81	-14.55
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CC=CC=C1F	REAL250004793768	0	37	0.0	-13.46	297.42	5.78	-7.68
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=CC2=CC=CC=C21	REAL250004793769	0	36	0.0	-13.58	298.79	4.67	-8.91
CCNC(=O)CCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793770	0	40	0.0	-18.61	322.73	1.84	-16.77
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1	REAL250004793771	0	38	0.0	-11.55	304.32	4.02	-7.53
CC(C)S(=O)(=O)N(C)C(=O)CCC(=O)C1=CC=CC=C1	REAL250004793772	0	39	0.0	-12.52	322.83	5.51	-7.01
CC(C)S(=O)(=O)N(C)C(=O)C1CC2=CC=CC=C21	REAL250004793773	0	35	0.0	-11.70	284.29	5.44	-6.26
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(C)C1	REAL250004793774	0	40	0.0	-14.19	300.28	5.49	-8.70
CC1=NN(C)C=C1CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793775	0	40	0.0	-14.68	319.89	3.75	-10.93
CC1=NC(CCC(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004793776	0	36	0.0	-10.60	303.39	3.16	-7.44
CC(=CC(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CC=C1C	REAL250004793777	0	41	0.0	-12.94	328.39	7.35	-5.59
CC(C)S(=O)(=O)N(C)C(=O)COC1CCOCC1	REAL250004793778	0	39	0.0	-12.28	308.81	2.53	-9.75
CCCCC(CC)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793779	0	45	0.0	-8.69	338.78	6.04	-2.65
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC2=CC=CC=C21	REAL250004793780	0	41	0.0	-9.50	309.16	6.20	-3.30
CC(C)S(=O)(=O)N(C)C(=O)COC1CCCC(C)C1	REAL250004793781	0	44	0.0	-11.13	336.37	5.62	-5.51
CC1=CC=CC=C1C(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793782	0	43	0.0	-9.50	332.39	6.58	-2.92
CC(C)S(=O)(=O)N(C)C(=O)C1CSC2=CC=CC=C21	REAL250004793783	0	36	0.0	-16.39	299.44	6.05	-10.34
CC(C)S(=O)(=O)N(C)C(=O)C1CCSCC1	REAL250004793784	0	35	0.0	-16.00	281.68	4.64	-11.36
CC(C)N1C=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004793785	0	37	0.0	-15.92	300.07	4.44	-11.48
CC(C)S(=O)(=O)N(C)C(=O)C(C)CC1CCCCC1	REAL250004793786	0	46	0.0	-14.70	336.51	6.81	-7.89
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(C)CC1	REAL250004793787	0	43	0.0	-9.50	313.01	5.44	-4.06
CC1=NOC(COCC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004793788	0	36	0.0	-16.42	307.19	0.90	-15.52
CC(C)S(=O)(=O)N(C)C(=O)C(C)CC1CCCC1	REAL250004793789	0	43	0.0	-15.24	318.50	6.30	-8.94
CCC(CC1CCCC1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793790	0	46	0.0	-8.14	336.05	6.35	-1.79
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCCCO1	REAL250004793791	0	41	0.0	-8.92	311.74	3.55	-5.37
CCC(OC1CCCC1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793792	0	44	0.0	-17.31	330.81	5.56	-11.75
CC(C)S(=O)(=O)N(C)C(=O)C(C)OC1CCCCC1	REAL250004793793	0	44	0.0	-17.37	334.20	5.67	-11.70
CC(C)S(=O)(=O)N(C)C(=O)C(C)OC1CCCC1	REAL250004793794	0	41	0.0	-18.30	320.50	5.31	-12.99
COC1=CC=C(C(C)C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793795	0	41	0.0	-17.70	322.66	5.08	-12.62
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CCC1O2	REAL250004793796	0	36	0.0	-9.39	262.13	1.93	-7.46
CNC(=O)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793797	0	38	0.0	-24.62	309.94	2.77	-21.85
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CC=CC(F)=C1	REAL250004793798	0	37	0.0	-15.33	298.78	5.82	-9.51
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)N=NN1C	REAL250004793799	0	33	0.0	-14.64	270.15	1.94	-12.70
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CC=CS1	REAL250004793800	0	34	0.0	-16.48	284.44	4.98	-11.50
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=C(C=CO2)S1	REAL250004793801	0	31	0.0	-15.59	275.37	3.95	-11.64
CC1=CC=CC(C(C)C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793802	0	40	0.0	-16.78	317.09	6.63	-10.15
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CSC=C1	REAL250004793803	0	34	0.0	-15.71	288.23	5.11	-10.60
CCOC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=N1	REAL250004793804	0	37	0.0	-14.34	306.31	2.35	-11.99
CCCCSCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793805	0	40	0.0	-9.31	329.33	5.60	-3.71
CC(C)S(=O)(=O)N(C)C(=O)C=CC1CCCCC1	REAL250004793806	0	41	0.0	-14.06	321.06	6.67	-7.39
CSCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793807	0	37	0.0	-10.57	307.86	4.69	-5.88
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004793808	0	38	0.0	-18.69	308.54	6.36	-12.33
CCCNC(=O)CCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793809	0	43	0.0	-17.24	345.29	2.60	-14.64
CC(=O)C1=CSC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793810	0	33	0.0	-20.62	280.45	3.06	-17.56
CC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C2C=CC=CN12	REAL250004793811	0	37	0.0	-19.80	306.44	6.79	-13.01
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(C)CC1	REAL250004793812	0	40	0.0	-8.05	284.27	4.47	-3.58
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CC=CN2N=C1	REAL250004793813	0	34	0.0	-16.57	281.79	3.56	-13.01
CC(C)S(=O)(=O)N(C)C(=O)C1CCCCCCC1	REAL250004793814	0	43	0.0	-13.41	299.08	5.78	-7.63
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CC=CO1	REAL250004793815	0	34	0.0	-18.68	278.93	4.55	-14.13
CC1=CC(F)=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793816	0	34	0.0	-13.25	285.99	5.49	-7.76
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCC(C)O1	REAL250004793817	0	41	0.0	-12.04	318.39	3.62	-8.42
CCCC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793818	0	36	0.0	-14.82	308.78	4.23	-10.59
CCCCCCC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793819	0	45	0.0	-14.48	343.78	6.77	-7.71
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2C=CSC2=C1	REAL250004793820	0	33	0.0	-14.70	280.52	3.55	-11.15
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCOCC1	REAL250004793821	0	41	0.0	-10.54	309.05	3.23	-7.31
CC1=CC=C(C(C)C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793822	0	37	0.0	-18.64	303.43	5.50	-13.14
CC(C)S(=O)(=O)N(C)C(=O)CCCC1CCCC1	REAL250004793823	0	43	0.0	-8.86	329.31	6.09	-2.77
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004793824	0	38	0.0	-15.35	314.46	5.14	-10.21
CCCCCC(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793825	0	45	0.0	-9.24	339.07	6.19	-3.05
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1CCCC1	REAL250004793826	0	40	0.0	-14.64	300.37	5.51	-9.13
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(F)=C1	REAL250004793827	0	34	0.0	-17.32	280.17	5.21	-12.11
CC1=CSC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793828	0	31	0.0	-10.07	263.37	3.63	-6.44
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC(F)=CC=C1F	REAL250004793829	0	34	0.0	-10.53	292.21	4.91	-5.62
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C#N)S1	REAL250004793830	0	29	0.0	-15.16	267.82	4.24	-10.92
CC1=CC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793831	0	34	0.0	-14.16	278.60	4.51	-9.65
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(CC(N)=O)N=N1	REAL250004793832	0	34	0.0	-25.82	292.40	-1.32	-27.14
C#CCOC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793833	0	37	0.0	-15.93	310.45	5.29	-10.64
C=CCOCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793834	0	38	0.0	-11.78	310.06	3.28	-8.50
CC(C)S(=O)(=O)N(C)C(=O)C1CC1C1CCCCC1	REAL250004793835	0	44	0.0	-8.96	327.25	6.09	-2.87
CC(C)CC(=O)NCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793836	0	43	0.0	-16.74	339.46	2.39	-14.35
CC(C)S(=O)(=O)N(C)C(=O)CCC(F)(F)F	REAL250004793837	0	30	0.0	-9.57	258.12	3.02	-6.55
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCCCC1	REAL250004793838	0	43	0.0	-8.50	312.53	5.55	-2.95
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CN(C)N=C1	REAL250004793839	0	37	0.0	-14.54	299.89	3.23	-11.31
CC(C)S(=O)(=O)N(C)C(=O)CCC1=COC=C1	REAL250004793840	0	34	0.0	-11.67	277.87	3.39	-8.28
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCCOC1	REAL250004793841	0	41	0.0	-9.70	314.45	3.48	-6.22
CC1=CC=CN=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793842	0	33	0.0	-11.61	269.74	3.49	-8.12
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004793843	0	36	0.0	-17.37	293.11	3.27	-14.10
CC(C)S(=O)(=O)N(C)C(=O)CCOC1CCOCC1	REAL250004793844	0	42	0.0	-10.54	329.82	2.22	-8.32
CC(C)S(=O)(=O)N(C)C(=O)C1C(C)(C)C1(C)C	REAL250004793845	0	40	0.0	-8.84	297.88	4.70	-4.14
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C(F)C=C1F	REAL250004793846	0	34	0.0	-8.79	285.62	4.70	-4.09
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCOC1	REAL250004793847	0	38	0.0	-10.48	297.88	2.72	-7.76
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C#N)=CS1	REAL250004793848	0	29	0.0	-14.95	255.87	2.93	-12.02
CC(C)C1=NN(C)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793849	0	40	0.0	-12.05	306.86	3.27	-8.78
CC(C)C1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NN1C	REAL250004793850	0	40	0.0	-15.97	322.36	4.90	-11.07
COC1=CSC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793851	0	32	0.0	-14.92	278.57	3.02	-11.90
CC(C)CCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793852	0	45	0.0	-9.58	343.55	6.25	-3.33
CC1=CC=C(CCC(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793853	0	37	0.0	-10.73	299.80	4.37	-6.36
COC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004793854	0	34	0.0	-11.23	247.59	2.65	-8.58
CC(C)S(=O)(=O)N(C)C(=O)COC1CCOC1	REAL250004793855	0	36	0.0	-13.38	285.71	1.46	-11.92
CC(C)S(=O)(=O)N(C)C(=O)C1CC12CCCC2	REAL250004793856	0	38	0.0	-14.47	297.02	5.94	-8.53
CC(C)S(=O)(=O)N(C)C(=O)C1CC(F)(F)C1	REAL250004793857	0	31	0.0	-9.52	253.31	3.13	-6.39
CC(C)S(=O)(=O)N(C)C(=O)C1=C2CCCCC2=NN1C	REAL250004793858	0	41	0.0	-12.01	318.54	4.37	-7.64
CCC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793859	0	43	0.0	-13.90	335.54	7.28	-6.62
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(Cl)=C1F	REAL250004793860	0	31	0.0	-10.00	275.03	4.50	-5.50
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C(F)C=C1F	REAL250004793861	0	34	0.0	-9.70	286.79	4.70	-5.00
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C(F)C(F)=C1	REAL250004793862	0	34	0.0	-12.66	292.99	4.94	-7.72
CC(C)S(=O)(=O)N(C)C(=O)CC1=C(F)C=CC=C1F	REAL250004793863	0	34	0.0	-12.21	289.70	4.83	-7.38
CC(C)S(=O)(=O)N(C)C(=O)C1CC1CC1=CC=CC=C1	REAL250004793864	0	41	0.0	-17.19	336.27	7.97	-9.22
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=CC(F)=C1F	REAL250004793865	0	34	0.0	-16.54	291.73	4.96	-11.58
CC(C)CC(C)OCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793866	0	46	0.0	-8.94	356.39	4.82	-4.12
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCCO1	REAL250004793867	0	38	0.0	-9.53	290.00	3.33	-6.20
CCN(CC)C(=O)CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793868	0	43	0.0	-13.18	339.29	4.10	-9.08
COC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=C1F	REAL250004793869	0	35	0.0	-14.16	289.25	3.39	-10.77
CC1=CC(Cl)=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793870	0	34	0.0	-12.80	292.86	5.73	-7.07
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C2CCCC2)C=C1	REAL250004793871	0	41	0.0	-15.07	325.18	5.88	-9.19
COCC(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793872	0	37	0.0	-10.12	292.16	2.37	-7.75
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1C1CCCC1	REAL250004793873	0	41	0.0	-10.96	312.30	4.33	-6.63
CC(C)N1N=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793874	0	37	0.0	-13.40	302.79	3.37	-10.03
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(C)(C)CC1	REAL250004793875	0	43	0.0	-14.26	314.24	5.76	-8.50
CC(C)S(=O)(=O)N(C)C(=O)C1CCNC(=O)C1	REAL250004793876	0	35	0.0	-17.29	280.10	1.09	-16.20
CC1=NOC(CCC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004793877	0	35	0.0	-11.95	292.00	1.17	-10.78
COC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793878	0	34	0.0	-12.95	299.01	4.07	-8.88
CC1=CC(F)=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1F	REAL250004793879	0	34	0.0	-14.41	291.33	5.51	-8.90
CNC(=O)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004793880	0	37	0.0	-12.09	301.59	2.16	-9.93
CC(C)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004793881	0	39	0.0	-13.26	311.89	5.66	-7.60
CC1=CN=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793882	0	33	0.0	-14.08	269.99	3.30	-10.78
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=C1Cl	REAL250004793883	0	34	0.0	-11.11	285.53	4.82	-6.29
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(C)C1	REAL250004793884	0	40	0.0	-8.87	299.52	4.91	-3.96
CC(C)S(=O)(=O)N(C)C(=O)C=C1CCC(C)C1	REAL250004793885	0	38	0.0	-14.45	298.87	5.87	-8.58
CC(C)S(=O)(=O)N(C)C(=O)C1CCSC1	REAL250004793886	0	32	0.0	-8.69	254.08	3.19	-5.50
CC(C)S(=O)(=O)N(C)C(=O)CNC(=O)C1=CC=CC=C1	REAL250004793887	0	38	0.0	-13.17	313.42	2.53	-10.64
CC(C)S(=O)(=O)N(C)C(=O)CCC1=NN=CN1	REAL250004793888	0	33	0.0	-18.56	274.42	2.98	-15.58
CC(C)S(=O)(=O)N(C)C(=O)CCC1=NNC=N1	REAL250004793888	1	33	0.0	-15.04	271.78	2.45	-12.59
CC(C)S(=O)(=O)N(C)C(=O)CC1CCSCC1	REAL250004793889	0	38	0.0	-9.78	295.27	4.59	-5.19
CCOC(CC(=O)N(C)S(=O)(=O)C(C)C)C(C)C	REAL250004793890	0	43	0.0	-11.46	327.72	4.73	-6.73
CC1=C(C)OC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793891	0	34	0.0	-13.76	281.59	4.63	-9.13
COC(=O)CC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793892	0	36	0.0	-14.23	290.69	3.67	-10.56
C=CCC(CC=C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793893	0	38	0.0	-15.30	305.74	5.64	-9.66
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2SC=CC2=C1	REAL250004793894	0	34	0.0	-14.39	290.52	5.86	-8.53
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C2CC2)S1	REAL250004793895	0	35	0.0	-13.48	299.56	5.96	-7.52
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004793896	0	31	0.0	-12.41	277.87	5.13	-7.28
CCC1CCC(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793897	0	38	0.0	-18.74	295.35	4.15	-14.59
CC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1F	REAL250004793898	0	34	0.0	-18.44	281.88	5.38	-13.06
CCN1N=CC=C1C=CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793899	0	38	0.0	-17.66	315.67	4.64	-13.02
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)N=C1	REAL250004793900	0	33	0.0	-13.82	274.30	4.65	-9.17
CC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793901	0	34	0.0	-12.28	281.73	3.73	-8.55
CC(C)S(=O)(=O)N(C)C(=O)CSCC(F)(F)F	REAL250004793902	0	31	0.0	-13.07	282.04	3.67	-9.40
CCCC(C(=O)N(C)S(=O)(=O)C(C)C)C(C)C	REAL250004793903	0	42	0.0	-8.82	307.91	4.95	-3.87
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC(C)=C1F	REAL250004793904	0	37	0.0	-13.70	303.17	5.96	-7.74
CC(C)N1C=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793905	0	38	0.0	-12.57	306.01	5.02	-7.55
CC1=CC=C(Cl)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793906	0	34	0.0	-9.99	287.20	4.77	-5.22
COC1=NC=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793907	0	34	0.0	-17.11	279.66	0.53	-16.58
CCOC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004793908	0	37	0.0	-13.06	299.01	1.42	-11.64
CC(C)[C@H]1CC[C@H](C(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004793909	0	46	0.0	-8.47	337.05	6.17	-2.30
CC(C)S(=O)(=O)N(C)C(=O)CN(C)C(=O)C1CC1	REAL250004793910	0	38	0.0	-11.98	303.56	3.14	-8.84
CC(C)S(=O)(=O)N(C)C(=O)CC1(C)CCCCC1	REAL250004793911	0	43	0.0	-8.03	308.98	5.40	-2.63
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004793912	0	37	0.0	-21.53	305.26	6.03	-15.50
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1CCOCC1	REAL250004793913	0	41	0.0	-15.21	305.07	3.58	-11.63
C=CC(CC(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004793914	0	41	0.0	-10.10	330.94	6.69	-3.41
CC(C)S(=O)(=O)N(C)C(=O)C1CSCCS1	REAL250004793915	0	33	0.0	-10.30	280.62	3.89	-6.41
CSC(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793916	0	34	0.0	-9.51	279.36	3.66	-5.85
CCN(CC(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CC=C1	REAL250004793917	0	42	0.0	-12.57	331.67	5.86	-6.71
CC1=CN2C(C(=O)N(C)S(=O)(=O)C(C)C)=CN=C2C=C1	REAL250004793918	0	37	0.0	-15.72	284.41	2.94	-12.78
CCCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004793919	0	36	0.0	-15.08	300.82	3.35	-11.73
CC1=CC(F)=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793920	0	34	0.0	-10.56	282.40	4.48	-6.08
CCC(SC)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793921	0	34	0.0	-9.69	274.93	3.57	-6.12
CC(C)C1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004793922	0	36	0.0	-11.65	300.80	3.11	-8.54
CC(C)S(=O)(=O)N(C)C(=O)COC1(C)CCC1	REAL250004793923	0	38	0.0	-11.22	297.21	4.04	-7.18
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(N)=O)O1	REAL250004793924	0	32	0.0	-16.35	277.24	-0.03	-16.38
CC1=C2NC(C(=O)N(C)S(=O)(=O)C(C)C)=CC2=CC=C1	REAL250004793925	0	38	0.0	-14.47	311.12	5.97	-8.50
CCC(=O)N1CCC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004793926	0	41	0.0	-25.44	324.90	3.96	-21.48
CC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004793927	0	39	0.0	-13.77	305.13	3.83	-9.94
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(C)(C)CC1	REAL250004793928	0	46	0.0	-8.48	334.82	6.04	-2.44
CCC(C)OCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793929	0	37	0.0	-11.84	295.81	3.81	-8.03
CC1=CC(Cl)=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793930	0	34	0.0	-10.18	292.73	4.94	-5.24
CC(C)S(=O)(=O)N(C)C(=O)CCC(C)C1=CC=CC=C1	REAL250004793931	0	43	0.0	-10.54	332.51	6.58	-3.96
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004793932	0	34	0.0	-23.05	285.05	1.29	-21.76
CCOC(=O)NCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793933	0	41	0.0	-14.03	333.48	1.30	-12.73
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCCC1(C)C	REAL250004793934	0	46	0.0	-9.25	325.93	5.66	-3.59
CC(C)S(=O)(=O)N(C)C(=O)CC1CSCCS1	REAL250004793935	0	36	0.0	-10.32	301.70	4.63	-5.69
CC(C)S(=O)(=O)N(C)C(=O)C1=C2CCCCN2N=C1	REAL250004793936	0	38	0.0	-15.81	302.48	4.10	-11.71
CC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)S1	REAL250004793937	0	33	0.0	-13.43	282.08	4.00	-9.43
CCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)SC=N1	REAL250004793938	0	33	0.0	-15.31	280.47	3.01	-12.30
CCCC1CC(C(=O)N(C)S(=O)(=O)C(C)C)CCO1	REAL250004793939	0	44	0.0	-17.06	329.98	4.75	-12.31
CC(C)S(=O)(=O)N(C)C(=O)CCCC1=CSC=C1	REAL250004793940	0	37	0.0	-10.39	314.08	5.40	-4.99
CC(=O)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793941	0	36	0.0	-23.03	298.69	5.18	-17.85
CC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793942	0	36	0.0	-16.53	297.00	5.02	-11.51
CCC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793943	0	39	0.0	-19.57	319.99	5.99	-13.58
CC(=O)CCCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793944	0	44	0.0	-13.48	351.89	5.70	-7.78
CC1=CC=NC=C1C=CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793945	0	37	0.0	-16.69	306.04	5.03	-11.66
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NC(C2CC2)=C1	REAL250004793946	0	37	0.0	-15.03	298.28	4.77	-10.26
CC(C)S(=O)(=O)N(C)C(=O)C1CCCCS1	REAL250004793947	0	35	0.0	-12.21	275.78	4.00	-8.21
CCC(C)CCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793948	0	45	0.0	-9.61	340.28	6.13	-3.48
CC(C)S(=O)(=O)N(C)C(=O)CN(C)C1CCSC1	REAL250004793949	0	40	0.0	-9.80	309.86	2.32	-7.48
CC(C)S(=O)(=O)N(C)C(=O)C[N@H+](C)C1CCSC1	REAL250004793949	1	41	1.0	-42.56	317.42	4.77	-37.79
CC(C)S(=O)(=O)N(C)C(=O)C[N@@H+](C)C1CCSC1	REAL250004793949	1	41	1.0	-43.21	313.95	4.68	-38.53
CC1=CC(C)=C(CC(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1	REAL250004793950	0	43	0.0	-11.75	334.15	6.44	-5.31
COCCCOCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793951	0	38	0.0	-13.82	308.71	2.06	-11.76
CCCCCC(CC)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793952	0	45	0.0	-9.53	324.60	5.60	-3.93
CC1=CC=C(CC(C)C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004793953	0	43	0.0	-14.17	337.11	7.32	-6.85
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(Cl)=N1	REAL250004793954	0	30	0.0	-13.10	268.63	4.26	-8.84
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(=O)C(C)C1	REAL250004793955	0	39	0.0	-19.39	298.24	4.43	-14.96
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C(F)F)C=C1	REAL250004793956	0	31	0.0	-15.57	273.89	3.37	-12.20
C=CCCOCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793957	0	44	0.0	-10.62	352.97	4.85	-5.77
CC(C)S(=O)(=O)N(C)C(=O)COC(C)(C)C	REAL250004793958	0	37	0.0	-11.72	287.84	3.33	-8.39
CC(C)S(=O)(=O)N(C)C(=O)C(F)CC1=CC=CC=C1	REAL250004793959	0	37	0.0	-14.38	310.95	6.56	-7.82
COCCCC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793960	0	40	0.0	-15.10	314.39	3.65	-11.45
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CC2=C[NH+]=CN21	REAL250004793961	0	38	1.0	-38.60	299.95	5.85	-32.75
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CC2=CN=CN21	REAL250004793961	1	37	0.0	-13.55	301.65	5.57	-7.98
CC(C)S(=O)(=O)N(C)C(=O)CSC1=NN=NN1C	REAL250004793962	0	33	0.0	-14.09	294.46	1.52	-12.57
CC(C)S(=O)(=O)N(C)C(=O)CN1CCC2=CC=CC=C21	REAL250004793963	0	40	0.0	-11.99	319.16	4.29	-7.70
CC(C)S(=O)(=O)N(C)C(=O)CN(C)C1=CC=CC=C1	REAL250004793964	0	39	0.0	-10.70	310.07	4.98	-5.72
CSC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=N1	REAL250004793965	0	34	0.0	-14.09	295.77	4.10	-9.99
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1CC	REAL250004793966	0	43	0.0	-11.81	327.04	6.29	-5.52
CC1=CC(C)=CC(CCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004793967	0	43	0.0	-10.34	339.95	6.76	-3.58
CCCC(CCC)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793968	0	45	0.0	-8.34	332.41	6.01	-2.33
CC(C)S(=O)(=O)N(C)C(=O)CCCC(F)(F)F	REAL250004793969	0	33	0.0	-12.36	281.26	3.83	-8.53
CCCC(=CC(=O)N(C)S(=O)(=O)C(C)C)CCC	REAL250004793970	0	43	0.0	-8.43	334.83	6.34	-2.09
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004793971	0	35	0.0	-15.96	290.30	2.36	-13.60
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(=O)CC1C	REAL250004793972	0	39	0.0	-20.70	298.59	4.38	-16.32
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2N=S=NC2=C1	REAL250004793973	0	32	0.0	-12.30	274.44	2.06	-10.24
CC(C)S(=O)(=O)N(C)C(=O)C=C1CCSCC1	REAL250004793974	0	36	0.0	-8.99	292.88	4.53	-4.46
CSC(C)CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793975	0	37	0.0	-8.71	301.49	4.33	-4.38
COC1=C(C)C=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C	REAL250004793976	0	41	0.0	-13.99	329.74	5.53	-8.46
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C)=N1	REAL250004793977	0	35	0.0	-12.17	284.59	2.11	-10.06
CC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004793978	0	33	0.0	-14.63	273.35	1.06	-13.57
CC1=CC=CC(C)=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793979	0	40	0.0	-11.61	313.16	5.78	-5.83
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=CC=C1CC#N	REAL250004793980	0	38	0.0	-13.19	306.74	5.32	-7.87
CCC1=NN(C)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793981	0	37	0.0	-18.23	302.31	3.80	-14.43
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=NN1C(C)C	REAL250004793982	0	40	0.0	-15.77	315.50	4.37	-11.40
CC1=CC(C=CC(=O)N(C)S(=O)(=O)C(C)C)=CC(C)=C1	REAL250004793983	0	41	0.0	-15.05	336.68	7.60	-7.45
COCC(=O)N(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004793984	0	38	0.0	-23.28	309.07	2.03	-21.25
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=CN=C1	REAL250004793985	0	36	0.0	-11.55	295.26	3.79	-7.76
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004793986	0	36	0.0	-16.55	291.34	4.10	-12.45
COC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1F	REAL250004793987	0	35	0.0	-19.01	288.49	3.11	-15.90
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(C)(C)C1	REAL250004793988	0	43	0.0	-14.36	316.93	5.94	-8.42
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004793989	0	34	0.0	-20.94	296.67	3.34	-17.60
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004793990	0	31	0.0	-12.83	276.18	4.58	-8.25
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CN=CN2C=C1	REAL250004793991	0	34	0.0	-13.59	284.11	5.29	-8.30
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004793991	1	35	1.0	-51.27	284.01	6.44	-44.83
COC(=O)N[C@@H](C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793992	0	35	0.0	-14.30	288.71	0.25	-14.05
CC(C)S(=O)(=O)N(C)C(=O)CCCSC(C)(C)C	REAL250004793993	0	43	0.0	-10.43	342.55	5.87	-4.56
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=CC2=CC=CC=C21	REAL250004793994	0	36	0.0	-13.53	291.69	4.18	-9.35
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=NC=C1	REAL250004793995	0	36	0.0	-11.72	297.48	3.92	-7.80
CC1=CC=C2OC(C(=O)N(C)S(=O)(=O)C(C)C)=CC2=N1	REAL250004793996	0	36	0.0	-16.65	301.97	4.30	-12.35
C=C(C)C(CC(=O)N(C)S(=O)(=O)C(C)C)OCC	REAL250004793997	0	41	0.0	-10.51	323.33	4.51	-6.00
CCC(CC)C(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004793998	0	42	0.0	-13.39	306.45	5.40	-7.99
CC1=C(CCC(=O)N(C)S(=O)(=O)C(C)C)C=NN1C	REAL250004793999	0	40	0.0	-15.41	320.70	3.76	-11.65
COC1CCC(CC(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004794000	0	44	0.0	-9.98	331.23	4.29	-5.69
CC(C)S(=O)(=O)N(C)C(=O)C1CCOC(C)C1	REAL250004794001	0	38	0.0	-16.20	286.67	3.22	-12.98
CC1=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)C=NN1C	REAL250004794002	0	38	0.0	-18.80	315.11	4.55	-14.25
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004794003	0	36	0.0	-18.68	293.44	3.99	-14.69
CCC1=CC=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004794004	0	38	0.0	-14.41	319.82	6.06	-8.35
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NC(N(C)C)=C1	REAL250004794005	0	38	0.0	-14.18	299.78	3.49	-10.69
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2N=CNC2=N1	REAL250004794006	0	33	0.0	-16.91	276.04	4.50	-12.41
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2N=CN=C2N1	REAL250004794006	1	33	0.0	-16.21	274.44	3.20	-13.01
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NNN=C2N=C1	REAL250004794007	0	32	0.0	-16.85	271.47	1.17	-15.68
CC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794008	0	37	0.0	-13.27	310.74	5.80	-7.47
CC(C)S(=O)(=O)N(C)C(=O)CCC(=O)C1=CC=CN=C1	REAL250004794009	0	38	0.0	-13.01	317.84	3.75	-9.26
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(N(C)C)C=N1	REAL250004794010	0	38	0.0	-14.32	303.02	4.24	-10.08
CC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)N=C1C	REAL250004794011	0	38	0.0	-13.30	300.81	2.59	-10.71
CC(C)S(=O)(=O)N(C)C(=O)C1CC12CCOC2	REAL250004794012	0	36	0.0	-10.88	282.45	2.54	-8.34
CC(C)S(=O)(=O)N(C)C(=O)C1=C2SC=CC2=CC=C1	REAL250004794013	0	34	0.0	-16.84	295.26	6.11	-10.73
CCC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004794014	0	40	0.0	-10.84	318.66	6.08	-4.76
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)OC(C2CC2)=N1	REAL250004794015	0	37	0.0	-12.96	304.21	2.70	-10.26
CC(CCC(C)(C)C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794016	0	45	0.0	-15.00	335.17	6.30	-8.70
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004794017	0	36	0.0	-17.07	296.80	2.59	-14.48
CC(C)S(=O)(=O)N(C)C(=O)CC1CCOC(C)(C)C1	REAL250004794018	0	44	0.0	-10.05	326.65	3.91	-6.14
CC(C)S(=O)(=O)N(C)C(=O)C1=COC(C(N)=O)=C1	REAL250004794019	0	32	0.0	-24.56	275.24	-0.33	-24.89
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(CC(C#N)C2)C1	REAL250004794020	0	39	0.0	-12.15	307.03	5.10	-7.05
CCC1CC(CC(=O)N(C)S(=O)(=O)C(C)C)CCO1	REAL250004794021	0	44	0.0	-9.92	328.53	4.11	-5.81
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C=CNC2=N1	REAL250004794022	0	34	0.0	-15.54	284.04	5.06	-10.48
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004794023	0	31	0.0	-15.11	275.27	1.11	-14.00
CC1=NSC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794024	0	30	0.0	-11.89	257.31	2.03	-9.86
COC(=O)C1=NOC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794025	0	33	0.0	-13.37	293.83	3.05	-10.32
CCC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NN1C	REAL250004794026	0	37	0.0	-16.68	303.79	4.46	-12.22
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004794027	0	34	0.0	-18.64	281.25	0.97	-17.67
CC(C)S(=O)(=O)N(C)C(=O)C1COCCN1C	REAL250004794028	0	37	0.0	-14.91	287.85	0.32	-14.59
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004794029	0	34	0.0	-14.50	284.69	2.21	-12.29
C#CCCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794030	0	38	0.0	-11.81	311.91	5.53	-6.28
CC(C)S(=O)(=O)N(C)C(=O)C1CC(C)CC(C)C1	REAL250004794031	0	43	0.0	-13.82	314.07	5.86	-7.96
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(C)(C)C1	REAL250004794032	0	40	0.0	-8.54	293.54	4.60	-3.94
CCCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794033	0	37	0.0	-16.01	296.25	3.30	-12.71
COC(C)CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794034	0	37	0.0	-9.26	293.73	2.40	-6.86
CC(C)S(=O)(=O)N(C)C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004794035	0	37	0.0	-9.72	294.89	5.48	-4.24
CC(C)S(=O)(=O)N(C)C(=O)[C@H](C)C1=CC=CC=C1	REAL250004794036	0	37	0.0	-16.80	295.68	5.97	-10.83
CCC1CC(C(=O)N(C)S(=O)(=O)C(C)C)CCO1	REAL250004794037	0	41	0.0	-15.82	315.43	4.29	-11.53
CC(C)CN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794038	0	40	0.0	-15.69	314.12	4.03	-11.66
CC(C)OCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794039	0	40	0.0	-11.44	315.79	3.40	-8.04
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2CCCOC2=C1	REAL250004794040	0	36	0.0	-16.12	293.73	2.11	-14.01
CC(C)S(=O)(=O)N(C)C(=O)C1CC2=CC=CC=C2C1	REAL250004794041	0	38	0.0	-10.58	290.52	5.58	-5.00
COC1(CC(=O)N(C)S(=O)(=O)C(C)C)CCC1	REAL250004794042	0	38	0.0	-11.59	289.39	2.94	-8.65
CC(C)S(=O)(=O)N(C)C(=O)C1CCCOC1C	REAL250004794043	0	38	0.0	-14.52	290.96	3.34	-11.18
CC(=O)C(C)(C)CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794044	0	41	0.0	-16.12	314.47	4.07	-12.05
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004794045	0	41	0.0	-13.98	322.65	7.31	-6.67
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(Cl)=CS1	REAL250004794046	0	28	0.0	-13.99	264.95	4.20	-9.79
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=NC=N1	REAL250004794047	0	35	0.0	-11.49	286.29	3.46	-8.03
CC1=CN2C=CN=C(C(=O)N(C)S(=O)(=O)C(C)C)C2=N1	REAL250004794048	0	36	0.0	-24.58	302.43	5.30	-19.28
CC(C)S(=O)(=O)N(C)C(=O)C1=CSC(Cl)=C1	REAL250004794049	0	28	0.0	-11.14	257.71	3.46	-7.68
COC1CCC(C(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004794050	0	41	0.0	-14.53	312.68	3.86	-10.67
CCN1C=C(CC(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794051	0	37	0.0	-16.07	303.42	3.43	-12.64
CC(C)N1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794052	0	37	0.0	-15.68	298.05	3.28	-12.40
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(C(N)=O)C1	REAL250004794053	0	41	0.0	-19.70	305.97	1.25	-18.45
CCC1=CC=CC=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794054	0	40	0.0	-10.67	316.97	6.01	-4.66
CC(=O)[C@@H]1C[C@H](C(=O)N(C)S(=O)(=O)C(C)C)C1(C)C	REAL250004794055	0	42	0.0	-13.96	322.22	4.81	-9.15
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CN1	REAL250004794056	0	33	0.0	-17.42	278.41	4.19	-13.23
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004794057	0	34	0.0	-14.42	294.42	5.69	-8.73
CC(=O)N1CC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794058	0	35	0.0	-13.47	280.23	1.34	-12.13
COCCN1N=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794059	0	38	0.0	-13.81	296.15	1.53	-12.28
CC[C@H]1CC[C@H](C(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004794060	0	43	0.0	-8.49	320.23	5.71	-2.78
CC(C)C1(C)CC1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794061	0	40	0.0	-8.60	298.19	4.95	-3.65
COCCN1C=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794062	0	38	0.0	-15.46	316.44	3.13	-12.33
COC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NN1C	REAL250004794063	0	35	0.0	-16.09	286.67	1.54	-14.55
CCN1N=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794064	0	34	0.0	-12.90	262.47	2.49	-10.41
CC(C)S(=O)(=O)N(C)C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004794065	0	33	0.0	-14.23	268.13	2.86	-11.37
CC(C)S(=O)(=O)N(C)C(=O)C1=CCCCCC1	REAL250004794066	0	38	0.0	-15.00	296.29	5.64	-9.36
CC(C)S(=O)(=O)N(C)C(=O)CCN1C=CN=N1	REAL250004794067	0	33	0.0	-13.81	277.41	1.63	-12.18
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CC=CC2=NN1C	REAL250004794068	0	37	0.0	-13.18	304.34	4.10	-9.08
CC(C)S(=O)(=O)N(C)C(=O)C1CCN(C)C1=O	REAL250004794069	0	35	0.0	-20.99	280.07	2.30	-18.69
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC1(C)C	REAL250004794070	0	40	0.0	-8.83	282.28	4.40	-4.43
CC(=O)CC(C)(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794071	0	41	0.0	-14.67	308.83	4.40	-10.27
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=NC=CN2N=C1	REAL250004794072	0	33	0.0	-18.30	274.72	2.54	-15.76
CCOC1CC(CC(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794073	0	41	0.0	-10.36	318.99	3.64	-6.72
CC(C)S(=O)(=O)N(C)C(=O)C1=NNC2=C1CCCCC2	REAL250004794074	0	41	0.0	-15.77	311.64	4.53	-11.24
COC1=NC=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794075	0	37	0.0	-19.77	315.78	0.99	-18.78
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=NN1C	REAL250004794076	0	37	0.0	-13.21	300.69	3.12	-10.09
CC(C)S(=O)(=O)N(C)C(=O)C1(F)CCCC1	REAL250004794077	0	34	0.0	-10.89	264.08	4.23	-6.66
CCC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CO1	REAL250004794078	0	33	0.0	-13.85	279.13	2.17	-11.68
CCOC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CO1	REAL250004794079	0	34	0.0	-13.55	288.05	0.91	-12.64
CC(C)S(=O)(=O)N(C)C(=O)[C@H](C)OCC1=CC=CC=C1	REAL250004794080	0	41	0.0	-19.52	330.82	6.00	-13.52
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004794081	0	38	0.0	-18.97	308.17	2.95	-16.02
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC(Cl)=N1	REAL250004794082	0	33	0.0	-11.62	283.58	3.03	-8.59
CC(C)S(=O)(=O)N(C)C(=O)CC1C=CCCC1	REAL250004794083	0	38	0.0	-9.58	293.10	5.04	-4.54
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCC1C	REAL250004794084	0	40	0.0	-8.48	299.13	4.94	-3.54
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CC=CC=C1	REAL250004794085	0	37	0.0	-15.74	293.80	5.85	-9.89
CCOC1=CN=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794086	0	36	0.0	-12.64	302.04	1.53	-11.11
CC(C)S(=O)(=O)N(C)C(=O)CC1CC1(Cl)Cl	REAL250004794087	0	31	0.0	-11.34	278.23	4.20	-7.14
CC1=CC(C)=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794088	0	36	0.0	-13.87	298.07	5.26	-8.61
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004794089	0	40	0.0	-13.40	313.37	6.27	-7.13
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(F)C1	REAL250004794090	0	34	0.0	-19.49	271.38	4.53	-14.96
CC1=C(C#N)C=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794091	0	35	0.0	-11.36	295.17	5.01	-6.35
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(F)(F)C1	REAL250004794092	0	37	0.0	-16.87	293.60	5.19	-11.68
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C#N	REAL250004794093	0	35	0.0	-15.19	293.45	4.91	-10.28
CC(C)S(=O)(=O)N(C)C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004794094	0	35	0.0	-14.33	291.74	1.81	-12.52
CC(C)S(=O)(=O)N(C)C(=O)C1OC(C)CC1C	REAL250004794095	0	38	0.0	-18.41	289.76	3.96	-14.45
CC(C)S(=O)(=O)N(C)C(=O)COC1=CSC=C1	REAL250004794096	0	32	0.0	-11.15	280.88	3.79	-7.36
CC(C)S(=O)(=O)N(C)C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004794097	0	38	0.0	-12.41	305.62	6.22	-6.19
CC(C)S(=O)(=O)N(C)C(=O)C1CC[NH+](C2CC2)CC1	REAL250004794098	0	44	1.0	-51.65	322.65	5.91	-45.74
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004794099	0	31	0.0	-10.77	260.12	3.31	-7.46
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C(Cl)S1	REAL250004794100	0	31	0.0	-11.91	287.61	4.55	-7.36
CC1=C(Cl)C=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794101	0	34	0.0	-9.70	288.01	4.90	-4.80
CC(C)S(=O)(=O)N(C)C(=O)C1CCCOCC1	REAL250004794102	0	38	0.0	-13.95	287.52	3.41	-10.54
COC(C)(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794103	0	37	0.0	-9.26	282.68	2.98	-6.28
CC1=C(C)SC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794104	0	33	0.0	-15.33	273.94	2.03	-13.30
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2=NN(C)C=C21	REAL250004794105	0	41	0.0	-13.32	321.80	4.21	-9.11
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C(C#N)O1	REAL250004794106	0	32	0.0	-15.26	280.60	4.14	-11.12
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(F)(F)C1	REAL250004794107	0	37	0.0	-10.51	295.38	4.61	-5.90
CC(C)S(=O)(=O)N(C)C(=O)CCCC1CCOCC1	REAL250004794108	0	44	0.0	-11.13	333.85	4.13	-7.00
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004794109	0	41	0.0	-14.39	321.68	7.27	-7.12
CC(=O)C1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=C1C	REAL250004794110	0	39	0.0	-14.49	301.07	5.33	-9.16
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1CC(F)F	REAL250004794111	0	34	0.0	-11.56	283.83	2.56	-9.00
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(F)(F)C1	REAL250004794112	0	34	0.0	-17.45	278.37	4.70	-12.75
CC1=NC(CC(=O)N(C)S(=O)(=O)C(C)C)=C(C)S1	REAL250004794113	0	36	0.0	-14.81	298.03	2.96	-11.85
CC1=CSC(CCC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794114	0	36	0.0	-12.31	303.72	3.14	-9.17
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004794115	0	35	0.0	-13.84	286.29	2.08	-11.76
CCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CO1	REAL250004794116	0	34	0.0	-10.82	272.01	3.42	-7.40
CC(C)S(=O)(=O)N(C)C(=O)C1C(C)C1C1=CC=CC=C1	REAL250004794117	0	41	0.0	-9.70	326.08	6.77	-2.93
CC(C)S(=O)(=O)N(C)C(=O)CC(C)(C)C(F)(F)F	REAL250004794118	0	36	0.0	-7.94	289.33	4.04	-3.90
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(CC(F)F)C=C1	REAL250004794119	0	34	0.0	-18.90	295.64	4.39	-14.51
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCOC1	REAL250004794120	0	38	0.0	-10.44	291.83	2.80	-7.64
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CN=CC=N1	REAL250004794121	0	35	0.0	-13.06	289.40	1.94	-11.12
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=C(C1)N(C)N=C2	REAL250004794122	0	41	0.0	-18.33	322.98	4.89	-13.44
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004794123	0	38	0.0	-9.87	309.19	5.89	-3.98
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CN1C	REAL250004794124	0	35	0.0	-13.16	277.87	4.02	-9.14
CC1=NC2=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=C2O1	REAL250004794125	0	36	0.0	-16.39	299.89	2.30	-14.09
CC1=NC2=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CC=C2O1	REAL250004794126	0	36	0.0	-21.47	297.01	1.40	-20.07
CC(C)S(=O)(=O)N(C)C(=O)C1CCOCC1C	REAL250004794127	0	38	0.0	-15.24	286.67	2.93	-12.31
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CCCC(C2)C1	REAL250004794128	0	44	0.0	-14.56	314.29	6.36	-8.20
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NS1	REAL250004794129	0	30	0.0	-13.72	265.16	3.77	-9.95
CCC1=CN=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794130	0	36	0.0	-13.17	285.62	3.32	-9.85
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(N(C)C)=C1	REAL250004794131	0	39	0.0	-15.12	308.44	5.11	-10.01
CC(C)S(=O)(=O)N(C)C(=O)C1=COC(C2CC2)=N1	REAL250004794132	0	34	0.0	-13.10	290.26	3.00	-10.10
CC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004794133	0	33	0.0	-14.72	286.71	3.84	-10.88
CC(C)S(=O)(=O)N(C)C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004794134	0	37	0.0	-21.79	309.38	5.79	-16.00
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(=O)C2=CC=CN21	REAL250004794135	0	38	0.0	-15.82	305.65	4.37	-11.45
CC(C)S(=O)(=O)N(C)C(=O)CCOCC(F)F	REAL250004794136	0	34	0.0	-13.23	288.78	2.19	-11.04
CC(C)S(=O)(=O)N(C)C(=O)C(F)CC1CCCCC1	REAL250004794137	0	43	0.0	-16.29	329.56	6.72	-9.57
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(=O)C1C	REAL250004794138	0	39	0.0	-11.65	306.05	4.20	-7.45
COC1CCCC(CC(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794139	0	44	0.0	-11.18	331.66	4.29	-6.89
CC(C)S(=O)(=O)N(C)C(=O)C1CC2=CC=C(F)C=C21	REAL250004794140	0	35	0.0	-16.95	295.87	6.40	-10.55
CC(C)S(=O)(=O)N(C)C(=O)CC1OCCCO1	REAL250004794141	0	36	0.0	-10.53	284.50	2.01	-8.52
CC(C)S(=O)(=O)N(C)C(=O)CC1OCCO1	REAL250004794142	0	33	0.0	-11.67	268.26	1.45	-10.22
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=N1	REAL250004794143	0	33	0.0	-15.12	273.83	3.54	-11.58
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004794144	0	39	0.0	-14.44	315.51	3.57	-10.87
CC(C)S(=O)(=O)N(C)C(=O)COC1CCC(C)CC1	REAL250004794145	0	44	0.0	-11.23	336.36	5.62	-5.61
CC(C)S(=O)(=O)N(C)C(=O)C1=C(C#N)N(C)N=C1	REAL250004794146	0	32	0.0	-18.12	275.58	2.37	-15.75
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CN(C)C=C1	REAL250004794147	0	36	0.0	-17.27	302.04	6.00	-11.27
CCC(C)C(OC)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794148	0	40	0.0	-17.28	305.31	4.07	-13.21
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004794149	0	38	0.0	-16.15	310.32	1.42	-14.73
CC(C)S(=O)(=O)N(C)C(=O)CCC(=O)OC(C)(C)C	REAL250004794150	0	42	0.0	-10.90	328.91	4.68	-6.22
COC1=CN=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794151	0	33	0.0	-11.62	268.15	-0.45	-12.07
CC(C)S(=O)(=O)N(C)C(=O)C1=C(Cl)OC=C1	REAL250004794152	0	28	0.0	-9.98	250.49	2.62	-7.36
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(Cl)=C1	REAL250004794153	0	34	0.0	-15.39	288.46	5.58	-9.81
COC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)N=C1	REAL250004794154	0	37	0.0	-12.40	302.46	2.52	-9.88
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004794155	0	43	1.0	-41.90	328.46	5.64	-36.26
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004794156	0	34	0.0	-15.29	281.90	1.23	-14.06
CC(C)S(=O)(=O)N(C)C(=O)C1=C(CC(N)=O)OC=C1	REAL250004794157	0	35	0.0	-17.91	288.30	-0.50	-18.41
CC(C)S(=O)(=O)N(C)C(=O)C1=C2CCCC2=CO1	REAL250004794158	0	35	0.0	-15.48	284.02	5.03	-10.45
CC(C)S(=O)(=O)N(C)C(=O)C1=C2CCOCC2=CO1	REAL250004794159	0	36	0.0	-15.78	292.85	3.22	-12.56
CCC1OCCC1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794160	0	38	0.0	-10.85	281.44	2.52	-8.33
CC1=CN=C(COCC(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004794161	0	37	0.0	-18.24	310.96	0.74	-17.50
COCC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794162	0	34	0.0	-16.06	298.57	1.58	-14.48
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(=O)N1C	REAL250004794163	0	35	0.0	-23.20	283.66	2.66	-20.54
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)N=C(C(C)C)O1	REAL250004794164	0	39	0.0	-12.99	317.08	3.46	-9.53
CC(C)S(=O)(=O)N(C)C(=O)CCCCC(C)(C)C	REAL250004794165	0	45	0.0	-8.79	340.91	5.91	-2.88
CC(C)S(=O)(=O)N(C)C(=O)CCCOC(C)(C)C	REAL250004794166	0	43	0.0	-10.47	331.32	3.82	-6.65
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004794167	0	31	0.0	-11.71	269.76	4.41	-7.30
CC1=COC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004794168	0	34	0.0	-14.41	280.17	4.48	-9.93
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004794169	0	38	0.0	-9.49	308.21	6.17	-3.32
CC(C)S(=O)(=O)N(C)C(=O)C1=C(Cl)C=CS1	REAL250004794170	0	28	0.0	-15.56	261.54	4.07	-11.49
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C(C(C)C)O1	REAL250004794171	0	40	0.0	-14.50	324.67	5.88	-8.62
CC(C)S(=O)(=O)N(C)C(=O)CC1=COC2=CC=CC=C12	REAL250004794172	0	37	0.0	-14.40	304.05	5.02	-9.38
CC(C)S(=O)(=O)N(C)C(=O)COCC1=CC=NN1C	REAL250004794173	0	38	0.0	-17.34	314.38	2.89	-14.45
CCCC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CO1	REAL250004794174	0	36	0.0	-13.52	300.64	2.94	-10.58
CC(C)S(=O)(=O)N(C)C(=O)C1=COC(CC2CC2)=N1	REAL250004794175	0	37	0.0	-12.60	312.12	3.61	-8.99
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004794176	0	35	1.0	-45.87	287.38	5.70	-40.17
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2C=NC=C2C=C1	REAL250004794176	1	34	0.0	-16.83	280.28	5.90	-10.93
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NC2=CC=NC=C21	REAL250004794177	0	35	0.0	-11.46	285.80	2.28	-9.18
COCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)SC=N1	REAL250004794178	0	34	0.0	-17.03	292.65	1.34	-15.69
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C=CCCC2=C1	REAL250004794179	0	39	0.0	-13.00	308.94	6.39	-6.61
COCC1=NN(C)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794180	0	38	0.0	-18.54	312.15	1.16	-17.38
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C)C(Cl)=C1	REAL250004794181	0	31	0.0	-13.26	280.02	3.58	-9.68
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=NC=C2S1	REAL250004794182	0	33	0.0	-14.35	289.63	4.25	-10.10
CC(C)S(=O)(=O)N(C)C(=O)C=CC1(C)CCOCC1	REAL250004794183	0	42	0.0	-15.88	321.59	4.44	-11.44
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NC=C1C(N)=O	REAL250004794184	0	37	0.0	-17.01	305.82	1.38	-15.63
CC(C)S(=O)(=O)N(C)C(=O)C1=C2OC(C)CC2=CC=C1	REAL250004794185	0	39	0.0	-18.90	310.08	5.33	-13.57
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(CC2CC2)N=N1	REAL250004794186	0	37	0.0	-14.77	311.89	4.08	-10.69
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CN=C2S1	REAL250004794187	0	33	0.0	-15.25	289.63	4.14	-11.11
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004794188	0	36	0.0	-14.47	295.19	4.45	-10.02
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C2=C1CCC2	REAL250004794189	0	41	0.0	-16.08	316.78	7.09	-8.99
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CS1	REAL250004794190	0	31	0.0	-10.90	264.54	3.49	-7.41
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NN1C(C)C	REAL250004794191	0	40	0.0	-15.78	323.77	5.17	-10.61
CC(C)S(=O)(=O)N(C)C(=O)CCC1=NN(C)N=C1	REAL250004794192	0	36	0.0	-12.79	293.99	1.60	-11.19
CCC(CC(F)(F)F)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794193	0	36	0.0	-8.56	285.37	4.07	-4.49
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC2CC21	REAL250004794194	0	38	0.0	-9.04	287.72	4.96	-4.08
CC1=CC=C(F)C(CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794195	0	37	0.0	-10.60	306.03	5.48	-5.12
CC1=CN=CC(CCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794196	0	39	0.0	-11.18	313.43	4.30	-6.88
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CN=CN=C1	REAL250004794197	0	35	0.0	-12.70	290.06	3.58	-9.12
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)OC(C(C)C)=N1	REAL250004794198	0	39	0.0	-13.53	315.89	2.43	-11.10
CC(C)CC(CC(C)C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794199	0	48	0.0	-8.50	340.20	6.52	-1.98
CC(C)S(=O)(=O)N(C)C(=O)CCCC(=O)C1CC1	REAL250004794200	0	39	0.0	-16.31	316.33	4.85	-11.46
CC(C)S(=O)(=O)N(C)C(=O)C1CC12CCSCC2	REAL250004794201	0	39	0.0	-9.34	301.96	5.15	-4.19
CC1=NC2=CC=NN2C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794202	0	36	0.0	-14.46	296.06	3.05	-11.41
CC(C)S(=O)(=O)N(C)C(=O)CSC(F)F	REAL250004794203	0	28	0.0	-11.00	256.38	2.78	-8.22
CC(=O)C1=CN(CC(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004794204	0	35	0.0	-15.85	299.90	1.21	-14.64
CC(C)C[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794205	0	40	0.0	-14.22	312.47	6.03	-8.19
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCC(=O)N1	REAL250004794206	0	38	0.0	-13.70	299.45	1.12	-12.58
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(C)C(C)C1	REAL250004794207	0	43	0.0	-8.36	312.17	5.32	-3.04
C=C[C@@H]1OCC[C@H]1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794208	0	36	0.0	-16.70	286.13	3.02	-13.68
COC1COCCC1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794209	0	42	0.0	-8.84	323.52	1.84	-7.00
CCCC1CCCC1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794210	0	43	0.0	-15.17	329.11	6.63	-8.54
CC(C)S(=O)(=O)N(C)C(=O)C1=C(Cl)N(C)N=C1	REAL250004794211	0	31	0.0	-15.48	274.77	2.81	-12.67
CC(C)S(=O)(=O)N(C)C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004794212	0	38	0.0	-14.76	303.17	3.92	-10.84
CC(C)S(=O)(=O)N(C)C(=O)CCCC(=O)C(C)(C)C	REAL250004794213	0	44	0.0	-15.00	343.89	5.12	-9.88
CC(C)S(=O)(=O)N(C)C(=O)C1=CSC(C#N)=C1	REAL250004794214	0	29	0.0	-14.05	260.24	3.63	-10.42
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1CCCC2	REAL250004794215	0	41	0.0	-11.91	312.41	6.14	-5.77
COC(CC1=CC=CC=C1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794216	0	41	0.0	-17.79	326.55	5.75	-12.04
CC(C)S(=O)(=O)N(C)C(=O)C1=COC2=C1C(=O)CCC2	REAL250004794217	0	37	0.0	-23.33	301.72	3.72	-19.61
CCC1CCCC1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794218	0	40	0.0	-8.96	288.81	4.80	-4.16
CC(C)S(=O)(=O)N(C)C(=O)C=CC1CCOC1	REAL250004794219	0	36	0.0	-16.44	293.10	3.45	-12.99
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2CCCC2=C1	REAL250004794220	0	35	0.0	-17.51	283.91	3.92	-13.59
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C(C#N)N1	REAL250004794221	0	33	0.0	-15.87	282.01	3.44	-12.43
CC(C)S(=O)(=O)N(C)C(=O)C1=C2CCCN2N=C1	REAL250004794222	0	35	0.0	-15.76	278.99	2.36	-13.40
CC(C)S(=O)(=O)N(C)C(=O)CSC1CC1	REAL250004794223	0	32	0.0	-10.51	270.04	3.80	-6.71
CC(C)S(=O)(=O)N(C)C(=O)CCC1=NN(C)C=C1	REAL250004794224	0	37	0.0	-12.63	305.42	3.38	-9.25
CC1=C(CC(=O)N(C)S(=O)(=O)C(C)C)C=NN1C	REAL250004794225	0	37	0.0	-14.29	300.38	3.01	-11.28
CC1=CC(C#N)=CN=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794226	0	34	0.0	-11.00	292.63	3.43	-7.57
CC1=CC(C=CC(=O)N(C)S(=O)(=O)C(C)C)=CC=C1F	REAL250004794227	0	38	0.0	-16.15	320.56	6.98	-9.17
COC1CCCC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794228	0	41	0.0	-8.53	311.54	3.59	-4.94
CCN1N=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794229	0	33	0.0	-14.16	278.84	2.38	-11.78
CNC(=O)NCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794230	0	36	0.0	-18.47	295.79	-1.12	-19.59
CC(C)S(=O)(=O)N(C)C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004794231	0	34	0.0	-17.45	289.99	3.28	-14.17
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004794232	0	39	0.0	-19.04	316.69	5.95	-13.09
CC(C)S(=O)(=O)N(C)C(=O)C(C)C(C)(F)F	REAL250004794233	0	33	0.0	-20.23	266.56	3.74	-16.49
CCN1N=NC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794234	0	33	0.0	-12.34	264.14	0.66	-11.68
CC1=NC(C2CC2)=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794235	0	40	0.0	-11.65	316.97	4.82	-6.83
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004794236	0	37	0.0	-21.53	305.26	6.03	-15.50
CCN1N=C(C)C(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794237	0	36	0.0	-13.43	296.95	2.92	-10.51
CC(C)S(=O)(=O)N(C)C(=O)CCN1C=NC=CC1=O	REAL250004794238	0	36	0.0	-22.16	299.22	3.57	-18.59
CC(=O)C1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004794239	0	33	0.0	-18.14	282.27	3.67	-14.47
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CCC1CC2	REAL250004794240	0	41	0.0	-15.23	298.43	5.84	-9.39
CC1=CC2=C(C(=O)N(C)S(=O)(=O)C(C)C)C=NN2C=C1	REAL250004794241	0	37	0.0	-16.39	303.04	4.21	-12.18
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CN1C(C)C	REAL250004794242	0	41	0.0	-12.34	320.93	5.34	-7.00
CC1=CSC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794243	0	31	0.0	-14.21	267.90	4.34	-9.87
CC(C)S(=O)(=O)N(C)C(=O)CC1=CNC2=CN=CC=C12	REAL250004794244	0	37	0.0	-14.38	300.78	2.88	-11.50
CCCC(OC)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794245	0	37	0.0	-17.23	291.62	3.68	-13.55
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=CC=C1Cl	REAL250004794246	0	30	0.0	-16.74	263.70	4.29	-12.45
CC(C)S(=O)(=O)N(C)C(=O)C1=C(C2CC2)OC=N1	REAL250004794247	0	34	0.0	-14.13	282.35	2.79	-11.34
CC(C)S(=O)(=O)N(C)C(=O)C1=C(F)C=CS1	REAL250004794248	0	28	0.0	-17.92	252.89	3.66	-14.26
COCC(C)C(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794249	0	40	0.0	-16.10	304.78	3.27	-12.83
CC(C)S(=O)(=O)N(C)C(=O)C1=C2OCCCN2N=C1	REAL250004794250	0	36	0.0	-16.98	289.30	0.81	-16.17
CC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)O1	REAL250004794251	0	33	0.0	-13.90	273.33	2.03	-11.87
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(F)=CC=C1Cl	REAL250004794252	0	31	0.0	-15.14	278.42	5.27	-9.87
CC(C)S(=O)(=O)N(C)C(=O)CCN1N=CN(C)C1=O	REAL250004794253	0	37	0.0	-20.42	305.36	3.60	-16.82
CC(C)S(=O)(=O)N(C)C(=O)CCC1=NC=CC=N1	REAL250004794254	0	35	0.0	-12.94	292.58	2.88	-10.06
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CN=CC=C2O1	REAL250004794255	0	33	0.0	-13.91	282.44	3.86	-10.05
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CN=CS1	REAL250004794256	0	33	0.0	-11.41	281.92	2.66	-8.75
CC(C)N1C=C(C(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004794257	0	36	0.0	-14.42	295.67	3.01	-11.41
CC(C)S(=O)(=O)N(C)C(=O)CC(C)(C)C1CC1	REAL250004794258	0	40	0.0	-8.10	296.94	5.01	-3.09
CC(C)S(=O)(=O)N(C)C(=O)CN1CCCCC1=O	REAL250004794259	0	38	0.0	-11.46	294.67	2.89	-8.57
CCC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004794260	0	36	0.0	-14.04	294.84	1.84	-12.20
CC(C)S(=O)(=O)N(C)C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004794261	0	32	0.0	-18.25	280.66	3.42	-14.83
CC(C)S(=O)(=O)N(C)C(=O)C1=C(C2CC2)N=CO1	REAL250004794262	0	34	0.0	-14.86	282.48	1.88	-12.98
CC(C)S(=O)(=O)N(C)C(=O)C1(F)CCCCC1	REAL250004794263	0	37	0.0	-13.21	285.60	5.05	-8.16
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C#N)=N1	REAL250004794264	0	31	0.0	-15.77	272.73	4.14	-11.63
CC1=CC=C(CCC(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794265	0	37	0.0	-10.80	312.54	5.46	-5.34
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCC(=O)N1	REAL250004794266	0	38	0.0	-17.08	298.70	1.57	-15.51
CC(C)S(=O)(=O)N(C)C(=O)C1CCCSC1	REAL250004794267	0	35	0.0	-13.32	279.26	4.63	-8.69
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2CCOC2=C1	REAL250004794268	0	33	0.0	-16.47	275.33	0.99	-15.48
C#CC1=CC=CC=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794269	0	36	0.0	-12.26	305.76	5.94	-6.32
CC(C)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)N=C1	REAL250004794270	0	39	0.0	-12.97	313.24	5.88	-7.09
CCOC(=O)C(C)(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794271	0	42	0.0	-10.22	329.91	4.72	-5.50
CC(C)S(=O)(=O)N(C)C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004794272	0	34	0.0	-18.26	291.65	3.70	-14.56
CC(C)S(=O)(=O)N(C)C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004794273	0	40	0.0	-10.06	315.97	6.19	-3.87
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(CCF)N=C1	REAL250004794274	0	34	0.0	-13.10	282.11	2.50	-10.60
COC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)N1	REAL250004794275	0	35	0.0	-14.70	298.38	2.97	-11.73
CC(C)S(=O)(=O)N(C)C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004794276	0	36	0.0	-22.76	296.64	4.29	-18.47
CCCC1=NC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004794277	0	39	0.0	-13.62	316.33	2.60	-11.02
CC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794278	0	36	0.0	-13.64	297.69	3.71	-9.93
CC(C)S(=O)(=O)N(C)C(=O)C1(F)CCOC1	REAL250004794279	0	32	0.0	-12.18	260.18	1.88	-10.30
CC(C)S(=O)(=O)N(C)C(=O)C1(CCF)CC1	REAL250004794280	0	34	0.0	-7.84	265.16	3.69	-4.15
CCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CN1C	REAL250004794281	0	38	0.0	-12.97	299.34	4.72	-8.25
CC(C)S(=O)(=O)N(C)C(=O)CN1C=C(Cl)C=N1	REAL250004794282	0	31	0.0	-15.03	278.33	2.75	-12.28
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL250004794283	0	41	0.0	-13.66	328.65	4.63	-9.03
CC(C)S(=O)(=O)N(C)C(=O)CC1(C)CCCC1	REAL250004794284	0	40	0.0	-8.55	292.92	4.70	-3.85
CC(C)S(=O)(=O)N(C)C(=O)COCC1=CC=NC=C1	REAL250004794285	0	37	0.0	-14.50	305.04	3.28	-11.22
CC(C)S(=O)(=O)N(C)C(=O)CCCCCC#N	REAL250004794286	0	37	0.0	-16.83	305.48	4.75	-12.08
CC(C)S(=O)(=O)N(C)C(=O)CC1(C(F)(F)F)CC1	REAL250004794287	0	34	0.0	-8.89	280.31	3.89	-5.00
CCOC1CC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794288	0	38	0.0	-17.70	301.77	3.72	-13.98
CC(C)S(=O)(=O)N(C)C(=O)COCC1=CC=CN=C1	REAL250004794289	0	37	0.0	-14.34	310.46	3.51	-10.83
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004794290	0	38	0.0	-18.43	314.54	6.95	-11.48
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004794291	0	38	0.0	-17.43	316.39	4.92	-12.51
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004794292	0	37	0.0	-10.84	303.10	4.39	-6.45
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(=O)NC1	REAL250004794293	0	38	0.0	-14.63	296.72	1.16	-13.47
CC(C)S(=O)(=O)N(C)C(=O)COCC1CCCC1	REAL250004794294	0	41	0.0	-10.93	321.08	4.99	-5.94
CC(C)S(=O)(=O)N(C)C(=O)CC1CC2CCC1O2	REAL250004794295	0	39	0.0	-8.82	297.41	3.06	-5.76
CC(C)S(=O)(=O)N(C)C(=O)C1=CCC(C)(C)CC1	REAL250004794296	0	41	0.0	-13.95	306.63	5.87	-8.08
CC(C)S(=O)(=O)N(C)C(=O)C1=CCC(C)CC1	REAL250004794297	0	38	0.0	-9.62	291.56	4.73	-4.89
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004794298	0	32	0.0	-14.17	271.68	3.15	-11.02
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004794299	0	36	0.0	-12.74	274.16	2.33	-10.41
CC(C)S(=O)(=O)N(C)C(=O)C(C)CC1=CN(C)N=C1	REAL250004794300	0	40	0.0	-17.08	318.14	4.33	-12.75
CC(C)CCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794301	0	42	0.0	-9.60	322.05	5.47	-4.13
CC(C)S(=O)(=O)N(C)C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004794302	0	37	0.0	-24.14	281.35	5.18	-18.96
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NC=C1C#N	REAL250004794303	0	34	0.0	-14.32	291.77	4.79	-9.53
CCC(CC(F)F)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794304	0	36	0.0	-8.77	267.85	3.63	-5.14
CCC(C)(C)OCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794305	0	40	0.0	-10.81	306.82	4.06	-6.75
CC(C)S(=O)(=O)N(C)C(=O)C1CC(C(C)(C)C)C1	REAL250004794306	0	43	0.0	-9.16	319.93	5.42	-3.74
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004794307	0	36	0.0	-14.84	297.50	4.92	-9.92
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)N=C(Cl)S1	REAL250004794308	0	30	0.0	-11.14	276.82	3.96	-7.18
CC1=CN(C)N=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794309	0	34	0.0	-17.10	278.35	3.68	-13.42
CC(C)S(=O)(=O)N(C)C(=O)CC(C)C1=CN(C)N=C1	REAL250004794310	0	40	0.0	-12.83	321.78	3.97	-8.86
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004794311	0	38	0.0	-9.56	308.42	6.12	-3.44
CC(C)S(=O)(=O)N(C)C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004794312	0	38	0.0	-20.29	314.81	7.04	-13.25
CC1=CC=CC2=C1OC(C(=O)N(C)S(=O)(=O)C(C)C)C2	REAL250004794313	0	39	0.0	-19.65	313.56	5.85	-13.80
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=CC(Cl)=C1	REAL250004794314	0	30	0.0	-10.73	261.78	2.49	-8.24
CC(=O)C1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794315	0	32	0.0	-11.19	275.08	1.38	-9.81
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2CCCCC2=C1	REAL250004794316	0	38	0.0	-16.30	301.87	4.72	-11.58
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)N(C)N=C1	REAL250004794317	0	34	0.0	-11.76	277.08	2.69	-9.07
COCC(C)(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794318	0	40	0.0	-10.37	305.01	3.01	-7.36
CCCCCCOC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794319	0	46	0.0	-17.10	358.87	6.19	-10.91
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(F)CC1	REAL250004794320	0	37	0.0	-18.35	284.19	4.91	-13.44
CCC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794321	0	36	0.0	-13.44	295.65	5.34	-8.10
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)N=C1C	REAL250004794322	0	36	0.0	-14.36	290.19	5.01	-9.35
CC(C)S(=O)(=O)N(C)C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004794323	0	35	0.0	-15.37	295.01	4.34	-11.03
CC(C)S(=O)(=O)N(C)C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004794324	0	41	0.0	-15.54	323.33	7.30	-8.24
CC1=C(CCC(=O)N(C)S(=O)(=O)C(C)C)SC=N1	REAL250004794325	0	36	0.0	-11.24	306.12	3.41	-7.83
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=CC=CC=C2O1	REAL250004794326	0	39	0.0	-19.31	312.03	6.22	-13.09
CC(C)S(=O)(=O)N(C)C(=O)CC1CC(F)(F)C1	REAL250004794327	0	34	0.0	-11.18	282.19	4.14	-7.04
CC(C)S(=O)(=O)N(C)C(=O)C(C)OC1=CC=CC=N1	REAL250004794328	0	37	0.0	-17.63	305.89	3.36	-14.27
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C)C2=C1CCCC2	REAL250004794329	0	41	0.0	-17.26	322.26	5.53	-11.73
COC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=NN1C	REAL250004794330	0	35	0.0	-17.80	289.52	1.22	-16.58
COC(=O)[C@@H]1CC[C@H](C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794331	0	40	0.0	-22.77	319.79	5.14	-17.63
CCCN1CC(C(=O)N(C)S(=O)(=O)C(C)C)CC1=O	REAL250004794332	0	41	0.0	-20.43	328.30	4.23	-16.20
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004794333	0	30	0.0	-16.63	262.93	3.90	-12.73
CC(C)S(=O)(=O)N(C)C(=O)C1CC2C=CC1C2	REAL250004794334	0	36	0.0	-14.27	281.15	5.42	-8.85
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004794335	0	41	0.0	-11.79	328.28	6.87	-4.92
COC(CC(C)C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794336	0	40	0.0	-16.96	305.92	4.09	-12.87
COCCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004794337	0	37	0.0	-14.96	312.99	1.66	-13.30
CC(C)S(=O)(=O)N(C)C(=O)C1SCCCS1	REAL250004794338	0	33	0.0	-14.96	282.01	4.60	-10.36
CC(C)S(=O)(=O)N(C)C(=O)C(C)C(=O)OC(C)(C)C	REAL250004794339	0	42	0.0	-20.77	324.69	5.40	-15.37
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2CC2C1	REAL250004794340	0	38	0.0	-14.08	290.46	5.73	-8.35
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL250004794341	0	42	0.0	-12.42	326.98	6.11	-6.31
CC1=C(F)C=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794342	0	34	0.0	-10.04	279.24	4.50	-5.54
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2NC=NC2=C1	REAL250004794343	0	34	0.0	-21.45	282.57	4.34	-17.11
CC1=C(Cl)C(C(=O)N(C)S(=O)(=O)C(C)C)=NN1C	REAL250004794344	0	34	0.0	-17.10	294.78	3.99	-13.11
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(=O)N(C)C1	REAL250004794345	0	38	0.0	-19.51	300.23	3.19	-16.32
CCN1CC(C(=O)N(C)S(=O)(=O)C(C)C)CCC1=O	REAL250004794346	0	41	0.0	-19.51	321.58	4.14	-15.37
CC(C)S(=O)(=O)N(C)C(=O)CC(C)N1C=CC=N1	REAL250004794347	0	37	0.0	-10.29	295.79	3.22	-7.07
CC1=C2OC=C(C(=O)N(C)S(=O)(=O)C(C)C)C2=CC=C1	REAL250004794348	0	37	0.0	-11.29	298.04	4.84	-6.45
CC(C)S(=O)(=O)N(C)C(=O)C1CCCCC1C	REAL250004794349	0	40	0.0	-13.34	295.67	5.33	-8.01
C=CCCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004794350	0	37	0.0	-14.87	311.20	3.80	-11.07
CC(C)S(=O)(=O)N(C)C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004794351	0	35	0.0	-14.96	295.02	4.35	-10.61
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(F)C1	REAL250004794352	0	37	0.0	-8.61	275.77	4.09	-4.52
COCC1=NOC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794353	0	34	0.0	-16.36	285.74	1.05	-15.31
CC1=C(C)CC(C(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004794354	0	41	0.0	-13.85	312.91	6.21	-7.64
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(CCC2)C1	REAL250004794355	0	38	0.0	-8.78	295.46	5.04	-3.74
COC1=CC=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794356	0	34	0.0	-16.40	283.60	3.34	-13.06
CCN1C=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794357	0	34	0.0	-16.17	282.76	4.07	-12.10
CC(C)S(=O)(=O)N(C)C(=O)C=CC1CCCC1	REAL250004794358	0	38	0.0	-15.02	302.30	6.04	-8.98
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2CCCCC2=C1	REAL250004794359	0	39	0.0	-18.34	304.08	5.80	-12.54
COCC1(CC(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004794360	0	38	0.0	-8.89	303.79	2.96	-5.93
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=NC=NC=C2C1	REAL250004794361	0	39	0.0	-17.62	311.86	5.29	-12.33
CC(C)S(=O)(=O)N(C)C(=O)CC1(C)CC1(F)Cl	REAL250004794362	0	34	0.0	-12.10	287.46	4.30	-7.80
CC(C)S(=O)(=O)N(C)C(=O)CC1=C2C=CC=CN2N=C1	REAL250004794363	0	37	0.0	-17.48	300.79	4.36	-13.12
CC(C)S(=O)(=O)N(C)C(=O)C1=C2CC(C)CCN2N=C1	REAL250004794364	0	41	0.0	-13.66	317.34	3.87	-9.79
CC(C)S(=O)(=O)N(C)C(=O)C1=COC2=CC=C(F)C=C12	REAL250004794365	0	34	0.0	-21.34	290.11	5.18	-16.16
CC(C)CN1N=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794366	0	40	0.0	-11.15	299.27	3.74	-7.41
CC1=NC=CC(CCC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794367	0	38	0.0	-11.65	313.62	3.67	-7.98
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2CCOCC2=C1	REAL250004794368	0	36	0.0	-17.08	295.12	2.47	-14.61
CC(C)=CCCC(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794369	0	46	0.0	-9.44	348.47	6.67	-2.77
CC(C)S(=O)(=O)N(C)C(=O)CC1=NN(C)C=C1	REAL250004794370	0	34	0.0	-16.50	283.10	2.66	-13.84
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=CC=NC=C21	REAL250004794371	0	36	0.0	-11.63	291.34	4.16	-7.47
C=CCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004794372	0	34	0.0	-15.38	289.69	3.04	-12.34
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C2CCC2)N=N1	REAL250004794373	0	37	0.0	-13.71	302.89	3.70	-10.01
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004794374	0	43	0.0	-14.61	333.36	6.70	-7.91
CC1=NN(C(C)C)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794375	0	40	0.0	-18.56	318.67	4.47	-14.09
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(F)F)N=C1	REAL250004794376	0	33	0.0	-14.89	277.05	3.26	-11.63
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004794377	0	43	0.0	-12.20	329.83	6.34	-5.86
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C2CC2)=C1	REAL250004794378	0	38	0.0	-12.18	299.40	5.84	-6.34
CC1=NN(CC(=O)N(C)S(=O)(=O)C(C)C)C(=O)N1C	REAL250004794379	0	37	0.0	-17.82	305.40	2.87	-14.95
CC(C)S(=O)(=O)N(C)C(=O)CC1OCC2=CC=CC=C21	REAL250004794380	0	39	0.0	-12.88	315.62	5.05	-7.83
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004794381	0	32	0.0	-13.67	271.56	3.42	-10.25
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCCCCC1	REAL250004794382	0	46	0.0	-8.54	335.29	6.26	-2.28
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(N(C)C)C=N1	REAL250004794383	0	37	0.0	-15.39	301.44	3.70	-11.69
CC(=CC1=CC=NC=C1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794384	0	37	0.0	-10.49	296.35	3.99	-6.50
CC(=CC1=CC=CC=N1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794385	0	37	0.0	-15.39	298.85	5.70	-9.69
CC(=CC1=CC=CN=C1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794386	0	37	0.0	-18.61	294.86	4.72	-13.89
CC(=CC1=CC=CO1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794387	0	35	0.0	-11.88	285.66	4.05	-7.83
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1CC[C@H](C)CC1	REAL250004794388	0	40	0.0	-14.88	304.20	5.78	-9.10
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004794389	0	36	0.0	-14.29	295.24	4.41	-9.88
CC(C)C1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CN1	REAL250004794390	0	38	0.0	-12.78	302.15	3.58	-9.20
CC(C)S(=O)(=O)N(C)C(=O)C=CC1CCCCCC1	REAL250004794391	0	44	0.0	-14.03	332.69	7.08	-6.95
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=CC=CC=C2C1	REAL250004794392	0	41	0.0	-15.16	322.07	7.31	-7.85
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004794393	0	38	0.0	-14.62	304.16	6.28	-8.34
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004794394	0	39	0.0	-16.99	294.86	5.73	-11.26
CC(C)S(=O)(=O)N(C)C(=O)CC(C)N1C=CN=C1	REAL250004794395	0	37	0.0	-11.67	298.56	4.82	-6.85
CCN1C=CC(CC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794396	0	37	0.0	-14.07	298.40	3.28	-10.79
CSC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794397	0	34	0.0	-9.36	263.43	4.57	-4.79
CC(C)S(=O)(=O)N(C)C(=O)C1CC1C1CCCC1	REAL250004794398	0	41	0.0	-9.08	316.84	5.83	-3.25
COC(CC(=O)N(C)S(=O)(=O)C(C)C)C(F)(F)F	REAL250004794399	0	34	0.0	-8.42	289.35	2.54	-5.88
CSCC1(CC(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004794400	0	38	0.0	-8.22	312.28	4.95	-3.27
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004794401	0	38	0.0	-15.06	313.93	3.17	-11.89
COC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=C1C#N	REAL250004794402	0	36	0.0	-15.11	299.76	3.46	-11.65
CC1=CC2=C(C(=O)N(C)S(=O)(=O)C(C)C)N=CN2C=C1	REAL250004794403	0	37	0.0	-19.50	307.60	7.52	-11.98
CC(C)S(=O)(=O)N(C)C(=O)CC1(C#N)CCCCC1	REAL250004794404	0	41	0.0	-19.26	311.89	4.75	-14.51
CC(=CC(=O)N(C)S(=O)(=O)C(C)C)C(C)(C)C	REAL250004794405	0	40	0.0	-9.22	306.05	4.91	-4.31
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CN(C)N=N1	REAL250004794406	0	34	0.0	-19.30	294.60	2.83	-16.47
CC(C)S(=O)(=O)N(C)C(=O)CN1C=C(C2CC2)C=N1	REAL250004794407	0	38	0.0	-17.14	311.61	4.32	-12.82
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1COCC2	REAL250004794408	0	39	0.0	-14.21	302.74	3.69	-10.52
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(CC2(F)F)C1	REAL250004794409	0	35	0.0	-12.07	284.38	4.47	-7.60
CC(=CC(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CO1	REAL250004794410	0	35	0.0	-10.76	292.17	4.25	-6.51
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1C(F)F	REAL250004794411	0	31	0.0	-13.46	251.92	1.56	-11.90
CC1=NN(C(C)CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004794412	0	40	0.0	-10.51	319.90	3.91	-6.60
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2CC21	REAL250004794413	0	38	0.0	-14.39	287.48	5.58	-8.81
CC(C)S(=O)(=O)N(C)C(=O)CCCC1=CC=CN=C1	REAL250004794414	0	39	0.0	-12.54	318.94	4.69	-7.85
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(CF)C=C1	REAL250004794415	0	34	0.0	-16.03	284.91	5.53	-10.50
COC(C(=O)N(C)S(=O)(=O)C(C)C)C1CCOC1	REAL250004794416	0	39	0.0	-18.03	304.87	1.82	-16.21
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2COCCC2=C1	REAL250004794417	0	39	0.0	-15.73	310.26	4.79	-10.94
CC(C)S(=O)(=O)N(C)C(=O)CCC1CC1(F)F	REAL250004794418	0	34	0.0	-13.57	284.17	4.26	-9.31
COCCCOCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794419	0	41	0.0	-11.20	330.83	1.82	-9.38
COCC1=CN=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794420	0	37	0.0	-14.17	300.14	1.69	-12.48
CC1=C(CC(=O)N(C)S(=O)(=O)C(C)C)OC=C1	REAL250004794421	0	34	0.0	-11.43	281.32	3.65	-7.78
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2CCCN12	REAL250004794422	0	35	0.0	-15.60	276.80	2.93	-12.67
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(N)=N1	REAL250004794423	0	34	0.0	-12.58	277.70	0.44	-12.14
CC(C)S(=O)(=O)N(C)C(=O)C1=C2CCCCN2C=C1	REAL250004794424	0	39	0.0	-16.10	304.07	5.93	-10.17
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C2CC2)C=C1	REAL250004794425	0	38	0.0	-11.65	289.83	6.25	-5.40
COC(C(=O)N(C)S(=O)(=O)C(C)C)C1CCCC1	REAL250004794426	0	41	0.0	-11.51	296.95	4.10	-7.41
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794427	0	41	0.0	-14.31	325.99	7.37	-6.94
CC(C)S(=O)(=O)N(C)C(=O)C1CC2=CC=CC=C2CO1	REAL250004794428	0	39	0.0	-18.07	312.54	5.71	-12.36
COC(C(=O)N(C)S(=O)(=O)C(C)C)C1CCCCC1	REAL250004794429	0	44	0.0	-11.45	316.06	4.69	-6.76
CC(C)S(=O)(=O)N(C)C(=O)C(C)CC1=CC=CO1	REAL250004794430	0	37	0.0	-15.22	296.79	4.77	-10.45
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2OC(C)CC2=C1	REAL250004794431	0	39	0.0	-13.59	310.47	4.61	-8.98
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(C1)CCCCC2	REAL250004794432	0	44	0.0	-8.60	319.71	5.87	-2.73
COCC1=CSC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794433	0	35	0.0	-14.73	303.37	3.41	-11.32
CC[C@@H]1CCO[C@@H]1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794434	0	38	0.0	-18.40	288.81	4.27	-14.13
CC(C)S(=O)(=O)N(C)C(=O)CC(C)C1CCCO1	REAL250004794435	0	41	0.0	-8.60	311.44	3.52	-5.08
CC(C)S(=O)(=O)N(C)C(=O)C1=NOC2=C1COCC2	REAL250004794436	0	35	0.0	-14.47	286.14	2.88	-11.59
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C2CC2)N=N1	REAL250004794437	0	34	0.0	-14.39	287.25	3.25	-11.14
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2C(C1)C2(F)F	REAL250004794438	0	38	0.0	-19.36	297.01	5.55	-13.81
CC(C)S(=O)(=O)N(C)C(=O)COCC(F)F	REAL250004794439	0	31	0.0	-17.06	266.55	2.50	-14.56
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004794440	0	41	0.0	-13.06	325.30	4.60	-8.46
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=CC=C1F	REAL250004794441	0	30	0.0	-19.01	255.71	3.93	-15.08
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2CCCCCN12	REAL250004794442	0	41	0.0	-13.97	297.76	2.36	-11.61
CC1=CC=CC=C1CC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794443	0	43	0.0	-13.85	335.59	7.31	-6.54
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)OC(C(F)F)=C1	REAL250004794444	0	34	0.0	-13.63	293.44	4.88	-8.75
COCC(OC)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794445	0	35	0.0	-16.00	283.80	1.65	-14.35
CC(C)S(=O)(=O)N(C)C(=O)CC1(C#N)CCOCC1	REAL250004794446	0	39	0.0	-16.91	305.54	2.50	-14.41
CC(C)S(=O)(=O)N(C)C(=O)CC(C)C1=CC=CO1	REAL250004794447	0	37	0.0	-10.39	298.19	4.26	-6.13
CC(C)S(=O)(=O)N(C)C(=O)C1C2CCCCCCC21	REAL250004794448	0	44	0.0	-8.52	311.38	5.70	-2.82
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NN=NN2C=C1	REAL250004794449	0	32	0.0	-19.27	270.36	1.91	-17.36
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(C2CC2)CC1	REAL250004794450	0	44	0.0	-14.44	320.93	6.65	-7.79
CCCC(OCC)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794451	0	40	0.0	-10.94	310.47	4.30	-6.64
CC(C)S(=O)(=O)N(C)C(=O)C1C2CC3=CC=CC=C3C21	REAL250004794452	0	39	0.0	-11.21	302.56	6.31	-4.90
CCOC(C(=O)N(C)S(=O)(=O)C(C)C)C1CC1	REAL250004794453	0	38	0.0	-17.30	300.31	4.64	-12.66
CSC1=CC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004794454	0	35	0.0	-12.40	303.49	5.03	-7.37
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CS1	REAL250004794455	0	32	0.0	-14.11	284.06	5.36	-8.75
CC(C)C1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794456	0	40	0.0	-13.98	319.43	6.69	-7.29
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C2CC2)N=C1	REAL250004794457	0	35	0.0	-15.89	283.72	3.02	-12.87
CC(C)S(=O)(=O)N(C)C(=O)CC(C)C1=CC=NC=C1	REAL250004794458	0	39	0.0	-10.55	305.81	4.14	-6.41
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CSC2=CN=C1	REAL250004794459	0	33	0.0	-12.57	284.37	3.21	-9.36
CC(C)S(=O)(=O)N(C)C(=O)CC1=CSC=N1	REAL250004794460	0	30	0.0	-13.93	264.54	2.08	-11.85
CC1=CC=CC=C1COCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794461	0	41	0.0	-13.62	329.72	5.89	-7.73
CC1=CC=CC(COCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794462	0	41	0.0	-12.81	337.02	5.96	-6.85
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1COC(=O)N1	REAL250004794463	0	30	0.0	-15.50	249.02	-1.65	-17.15
CC(C)S(=O)(=O)N(C)C(=O)C1=C2SC=CC2=CC=N1	REAL250004794464	0	33	0.0	-16.91	288.45	5.32	-11.59
CC(C)S(=O)(=O)N(C)C(=O)CN1C=CC(C(F)F)=N1	REAL250004794465	0	34	0.0	-18.95	295.86	3.08	-15.87
CC1=CN2C=CN=C2C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794466	0	37	0.0	-22.36	303.41	4.84	-17.52
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2(CC2)C1	REAL250004794467	0	41	0.0	-14.08	311.58	6.15	-7.93
CCCN1N=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794468	0	37	0.0	-11.07	292.23	3.04	-8.03
CC1=CC=C(COCC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004794469	0	41	0.0	-12.77	337.02	5.97	-6.80
CC1=CN=CN1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794470	0	34	0.0	-14.90	283.15	4.37	-10.53
CC1=C[NH+]=CN1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794470	1	35	1.0	-37.03	285.53	4.84	-32.19
COC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004794471	0	38	0.0	-11.56	300.85	3.98	-7.58
CC(C)S(=O)(=O)N(C)C(=O)C1=C(Cl)C=NN1C	REAL250004794472	0	31	0.0	-10.34	267.80	2.46	-7.88
CC1=CC(C)=CC(CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794473	0	40	0.0	-11.02	324.06	6.20	-4.82
CCN1N=CC(Cl)=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794474	0	34	0.0	-10.06	284.51	3.17	-6.89
CCCCC(C(=O)N(C)S(=O)(=O)C(C)C)C(C)C	REAL250004794475	0	45	0.0	-8.78	329.41	5.73	-3.05
COC(C(=O)N(C)S(=O)(=O)C(C)C)C1CCC1	REAL250004794476	0	38	0.0	-16.90	294.23	4.14	-12.76
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2(CC2)CC1	REAL250004794477	0	41	0.0	-14.36	310.86	6.17	-8.19
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=CC(F)=CC=C21	REAL250004794478	0	38	0.0	-11.11	309.45	5.91	-5.20
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C)C=C1Cl	REAL250004794479	0	31	0.0	-18.08	275.12	3.57	-14.51
COC1=CC=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004794480	0	39	0.0	-16.37	323.29	5.58	-10.79
CC(C)S(=O)(=O)N(C)C(=O)C1=C(Cl)SC=C1	REAL250004794481	0	28	0.0	-8.91	258.41	3.48	-5.43
CC(=CC(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CS1	REAL250004794482	0	35	0.0	-10.19	292.82	4.84	-5.35
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CN(C)N=N1	REAL250004794483	0	36	0.0	-15.15	293.92	1.91	-13.24
CCOCCOCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794484	0	44	0.0	-13.05	352.49	2.92	-10.13
CSC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)O1	REAL250004794485	0	35	0.0	-11.01	301.32	3.88	-7.13
CC(=O)NC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC=N1	REAL250004794486	0	37	0.0	-20.25	303.78	2.19	-18.06
CC1=CC=NN1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794487	0	34	0.0	-16.11	283.21	2.72	-13.39
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004794488	0	34	0.0	-14.35	290.34	6.12	-8.23
COC1=NOC(CCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794489	0	37	0.0	-11.77	305.10	1.01	-10.76
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC(C2CC2)=NO1	REAL250004794490	0	37	0.0	-13.14	306.16	4.45	-8.69
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2SC=CC2=C1	REAL250004794491	0	33	0.0	-14.08	279.98	3.30	-10.78
CC(C)S(=O)(=O)N(C)C(=O)C1=CSC=C1Cl	REAL250004794492	0	28	0.0	-12.63	260.12	3.28	-9.35
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004794493	0	42	0.0	-16.85	329.06	5.03	-11.82
CCC(CC(=O)N(C)S(=O)(=O)C(C)C)C(C)(C)C	REAL250004794494	0	45	0.0	-9.22	315.32	5.03	-4.19
CCC1=CC=C(F)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794495	0	37	0.0	-9.13	293.58	5.31	-3.82
COCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CS1	REAL250004794496	0	35	0.0	-13.07	297.58	2.51	-10.56
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004794497	0	38	0.0	-15.44	307.11	5.75	-9.69
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2CCC(C)CC2=N1	REAL250004794498	0	41	0.0	-15.81	324.82	6.48	-9.33
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(F)(F)CC1	REAL250004794499	0	40	0.0	-10.09	310.34	5.18	-4.91
CC1=CC=CC([C@@H]2C[C@H]2C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794500	0	41	0.0	-14.55	329.58	7.52	-7.03
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(F)F)O1	REAL250004794501	0	31	0.0	-14.14	276.07	4.33	-9.81
CC(C)S(=O)(=O)N(C)C(=O)C1=C(C(F)F)N=CO1	REAL250004794502	0	30	0.0	-17.26	263.88	0.66	-16.60
CC1=NC=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794503	0	34	0.0	-15.72	301.08	4.26	-11.46
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NC2=CC=NN21	REAL250004794504	0	33	0.0	-22.43	279.99	2.80	-19.63
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004794505	0	37	0.0	-15.54	313.05	-0.06	-15.60
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2CCOCC2=N1	REAL250004794506	0	36	0.0	-16.53	294.72	3.44	-13.09
CCC1=NOC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794507	0	33	0.0	-11.99	265.03	2.57	-9.42
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004794508	0	35	0.0	-14.63	295.96	5.37	-9.26
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004794509	0	36	0.0	-31.41	290.76	0.19	-31.22
CCC(NC(C)=O)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794510	0	37	0.0	-10.23	288.31	1.06	-9.17
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(F)=C1F	REAL250004794511	0	34	0.0	-17.63	285.75	4.49	-13.14
CC1=CN2C=C(C(=O)N(C)S(=O)(=O)C(C)C)N=C2C=C1	REAL250004794512	0	37	0.0	-15.45	309.61	6.83	-8.62
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NC=CC=C2S1	REAL250004794513	0	33	0.0	-17.02	289.75	4.13	-12.89
CC(C)S(=O)(=O)N(C)C(=O)C1COC(=O)N1C	REAL250004794514	0	33	0.0	-16.17	269.90	1.10	-15.07
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=C2C=CC=CN21	REAL250004794515	0	34	0.0	-17.09	284.10	6.15	-10.94
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1CC1CCC1	REAL250004794516	0	41	0.0	-11.69	306.81	4.02	-7.67
CC1=CC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794517	0	34	0.0	-13.99	285.60	4.98	-9.01
CC(C)S(=O)(=O)N(C)C(=O)C1CC1(C)Br	REAL250004794518	0	31	0.0	-10.16	263.07	3.62	-6.54
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C)C2=CC=CC=C12	REAL250004794519	0	37	0.0	-17.82	308.36	5.41	-12.41
CC(C)S(=O)(=O)N(C)C(=O)C1C(C)OC(C)C1C	REAL250004794520	0	41	0.0	-17.67	313.01	3.77	-13.90
CC(C)S(=O)(=O)N(C)C(=O)CN1CC(=O)N(C)C1=O	REAL250004794521	0	36	0.0	-13.56	298.56	1.51	-12.05
CSC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CO1	REAL250004794522	0	32	0.0	-18.55	281.60	4.07	-14.48
CC(C)S(=O)(=O)N(C)C(=O)C1=COC(C(F)F)=C1	REAL250004794523	0	31	0.0	-14.29	274.03	3.93	-10.36
CC(C)S(=O)(=O)N(C)C(=O)C1CC(C2CC2)C1	REAL250004794524	0	38	0.0	-15.74	300.89	6.02	-9.72
CSCCCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794525	0	43	0.0	-10.23	346.45	6.00	-4.23
CC(C)S(=O)(=O)N(C)C(=O)C=CSC1=CC=CC=C1	REAL250004794526	0	36	0.0	-14.42	320.08	6.79	-7.63
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004794527	0	35	0.0	-9.27	294.36	4.83	-4.44
CC(C)S(=O)(=O)N(C)C(=O)CC1=C2CCCCN2N=C1	REAL250004794528	0	41	0.0	-16.53	324.03	4.21	-12.32
CC(C)S(=O)(=O)N(C)C(=O)C1C(C)C1C1CC1	REAL250004794529	0	38	0.0	-14.65	302.16	6.24	-8.41
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC12CC2	REAL250004794530	0	38	0.0	-14.54	292.26	5.62	-8.92
COC1=CN=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004794531	0	37	0.0	-12.19	296.69	1.81	-10.38
CC(C)S(=O)(=O)N(C)C(=O)CC1CC2=CC=CC=C2O1	REAL250004794532	0	39	0.0	-12.60	313.88	5.10	-7.50
COCCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794533	0	38	0.0	-15.37	308.42	1.59	-13.78
COC1=CC(C)=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004794534	0	41	0.0	-11.61	324.95	4.67	-6.94
CC(C)S(=O)(=O)N(C)C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004794535	0	41	0.0	-10.58	321.50	6.52	-4.06
CC(C)S(=O)(=O)N(C)C(=O)C1CC(C)OC1C	REAL250004794536	0	38	0.0	-9.37	292.31	2.51	-6.86
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CC1C1CC12	REAL250004794537	0	39	0.0	-16.30	276.92	5.32	-10.98
CCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C)=N1	REAL250004794538	0	37	0.0	-18.39	303.30	3.96	-14.43
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=CC(C(F)F)=C1	REAL250004794539	0	33	0.0	-15.38	277.72	3.01	-12.37
CCOC(C(=O)N(C)S(=O)(=O)C(C)C)C1CCOC1	REAL250004794540	0	42	0.0	-19.25	323.65	3.11	-16.14
CC(C)S(=O)(=O)N(C)C(=O)C(C)C(C)C(C)(C)C	REAL250004794541	0	45	0.0	-8.73	303.64	4.71	-4.02
CC(C)S(=O)(=O)N(C)C(=O)C=CCCC1=CC=CC=C1	REAL250004794542	0	41	0.0	-15.65	340.02	7.94	-7.71
COC1=CN=C(C(=O)N(C)S(=O)(=O)C(C)C)C(F)=C1	REAL250004794543	0	34	0.0	-17.54	285.21	3.19	-14.35
CC1=NN(CC(C)C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004794544	0	40	0.0	-16.31	322.51	4.71	-11.60
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004794545	0	38	0.0	-24.07	315.52	5.16	-18.91
CC1=CN=C(F)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794546	0	33	0.0	-19.42	277.90	3.47	-15.95
CC1=CC(F)=NC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794547	0	33	0.0	-13.18	274.34	2.71	-10.47
CCOC1CC2(CC2C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794548	0	42	0.0	-10.88	332.36	4.55	-6.33
CC(C)S(=O)(=O)N(C)C(=O)C1=COC(C#N)=C1	REAL250004794549	0	29	0.0	-19.64	255.41	3.15	-16.49
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C(F)F)N=C1	REAL250004794550	0	31	0.0	-15.89	269.91	2.00	-13.89
CCCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794551	0	37	0.0	-11.74	299.32	4.85	-6.89
CCOCCCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794552	0	43	0.0	-11.52	340.16	4.27	-7.25
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=C2CCCCN21	REAL250004794553	0	38	0.0	-14.27	298.31	5.58	-8.69
CCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C2CC2)=N1	REAL250004794554	0	41	0.0	-17.23	330.61	4.46	-12.77
CC(C)S(=O)(=O)N(C)C(=O)C1CCC12CCOCC2	REAL250004794555	0	42	0.0	-8.95	313.46	3.56	-5.39
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2C=CN=C2N=C1	REAL250004794556	0	33	0.0	-20.13	278.47	4.87	-15.26
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004794557	0	36	0.0	-13.73	291.37	4.12	-9.61
CCOC(C(=O)N(C)S(=O)(=O)C(C)C)C1CCCC1	REAL250004794558	0	44	0.0	-16.54	333.22	5.30	-11.24
CC(C)S(=O)(=O)N(C)C(=O)C1CC1C1CC1C	REAL250004794559	0	38	0.0	-10.51	296.80	5.07	-5.44
CCN1N=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004794560	0	37	0.0	-15.69	298.86	3.77	-11.92
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(CC2CC2)N=C1	REAL250004794561	0	38	0.0	-16.18	309.82	4.82	-11.36
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=NN1CCC#N	REAL250004794562	0	38	0.0	-19.41	319.72	4.26	-15.15
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2C=CNC2=C1	REAL250004794563	0	34	0.0	-17.24	279.07	1.99	-15.25
CCC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)N=C1	REAL250004794564	0	39	0.0	-14.37	317.43	4.71	-9.66
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004794565	0	39	0.0	-19.57	292.94	4.18	-15.39
CSC1=NC=CN=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794566	0	33	0.0	-17.05	284.43	3.15	-13.90
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(C2CC2)O1	REAL250004794567	0	34	0.0	-10.74	283.99	2.07	-8.67
CC1=NC=C(CC(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004794568	0	33	0.0	-14.47	273.18	0.24	-14.23
CC(C)S(=O)(=O)N(C)C(=O)CC1CCN(C)C1=O	REAL250004794569	0	38	0.0	-19.46	300.99	3.87	-15.59
CC1=CC(C)=C(CC(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794570	0	37	0.0	-11.80	302.82	5.04	-6.76
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CC=C1F	REAL250004794571	0	35	0.0	-18.42	299.43	6.31	-12.11
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=C(F)C=C1	REAL250004794572	0	35	0.0	-16.72	299.73	6.34	-10.38
CC1=NC(C(C)C)=NC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794573	0	41	0.0	-12.17	328.18	3.72	-8.45
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CN2N=CC=C12	REAL250004794574	0	34	0.0	-18.93	284.68	3.64	-15.29
CC(C)S(=O)(=O)N(C)C(=O)CC1CCNC1=O	REAL250004794575	0	35	0.0	-19.17	279.88	1.57	-17.60
CC(C)S(=O)(=O)N(C)C(=O)C1CNC(=O)N1C	REAL250004794576	0	34	0.0	-25.50	279.94	0.48	-25.02
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(=O)N(C)C=N1	REAL250004794577	0	33	0.0	-22.95	280.02	4.32	-18.63
CC(C)S(=O)(=O)N(C)C(=O)C1C2(CC2)C12CC2	REAL250004794578	0	36	0.0	-10.12	290.19	5.18	-4.94
CC(C)S(=O)(=O)N(C)C(=O)C1=C(C(F)F)C=CS1	REAL250004794579	0	31	0.0	-12.74	275.49	3.67	-9.07
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(C)(C)CO1	REAL250004794580	0	44	0.0	-11.14	332.01	5.01	-6.13
CC(C)S(=O)(=O)N(C)C(=O)CC(C)(C)CC(F)F	REAL250004794581	0	39	0.0	-9.89	296.10	4.46	-5.43
CC(C)S(=O)(=O)N(C)C(=O)C1CCC=CCC1	REAL250004794582	0	38	0.0	-15.58	290.02	5.53	-10.05
CCN1C=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004794583	0	38	0.0	-12.73	301.62	4.81	-7.92
CC(C)S(=O)(=O)N(C)C(=O)CN1N=CC2=CC=CN=C21	REAL250004794584	0	36	0.0	-17.69	303.61	3.58	-14.11
CC(C)N1C(=O)CC[C@H]1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794585	0	41	0.0	-22.97	319.00	4.33	-18.64
CC(C)S(=O)(=O)N(C)C(=O)C1=COC(C(C)(C)C)=N1	REAL250004794586	0	39	0.0	-13.31	317.04	3.21	-10.10
CC(C)S(=O)(=O)N(C)C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004794587	0	38	0.0	-8.87	305.84	5.70	-3.17
CC(C)S(=O)(=O)N(C)C(=O)CCC1CC(C)(C)CO1	REAL250004794588	0	44	0.0	-10.94	339.59	4.11	-6.83
CC(C)S(=O)(=O)N(C)C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004794589	0	44	0.0	-13.91	336.24	6.77	-7.14
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CCC(C1)S2	REAL250004794590	0	39	0.0	-18.56	296.52	5.49	-13.07
CC(C)S(=O)(=O)N(C)C(=O)C1=CSC=C1C(F)F	REAL250004794591	0	31	0.0	-13.32	275.08	3.75	-9.57
CC(C)CN1C=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794592	0	40	0.0	-16.57	322.66	5.47	-11.10
CC(C)S(=O)(=O)N(C)C(=O)CCCCC1=CC=CC=C1	REAL250004794593	0	43	0.0	-10.15	345.59	7.25	-2.90
CC(C)S(=O)(=O)N(C)C(=O)CC1CC(C)(C)CO1	REAL250004794594	0	41	0.0	-11.94	317.63	3.96	-7.98
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(=O)N1C	REAL250004794595	0	38	0.0	-22.23	298.58	3.24	-18.99
CC(C)S(=O)(=O)N(C)C(=O)CNC(=O)N1CCCC1	REAL250004794596	0	40	0.0	-14.40	314.10	1.25	-13.15
CCN1N=C(C2CC2)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794597	0	41	0.0	-11.95	317.81	4.38	-7.57
CC1=CN2N=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C2N=C1	REAL250004794598	0	36	0.0	-20.26	297.89	3.30	-16.96
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC2(CCC2)O1	REAL250004794599	0	42	0.0	-13.01	319.68	4.81	-8.20
C=C1CCC(C(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004794600	0	38	0.0	-14.88	292.74	5.29	-9.59
CC(C)S(=O)(=O)N(C)C(=O)C1CCOC2(CCC2)C1	REAL250004794601	0	42	0.0	-16.16	316.03	4.34	-11.82
CC(C)S(=O)(=O)N(C)C(=O)C1CCC=CCCC1	REAL250004794602	0	41	0.0	-13.48	297.31	5.71	-7.77
CC(C)S(=O)(=O)N(C)C(=O)C1=C2CCCC2=NN1C	REAL250004794603	0	38	0.0	-13.74	297.49	3.77	-9.97
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1C1CC1	REAL250004794604	0	35	0.0	-12.62	271.31	3.03	-9.59
CC1=CN=C(F)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794605	0	33	0.0	-11.43	272.14	2.43	-9.00
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1CCCO1	REAL250004794606	0	38	0.0	-16.15	290.85	3.34	-12.81
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004794607	0	38	0.0	-10.29	300.48	4.85	-5.44
CC1=NC(C)=C(CC(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794608	0	36	0.0	-13.62	299.44	3.06	-10.56
CC(C)S(=O)(=O)N(C)C(=O)COCC1=CC=CC=N1	REAL250004794609	0	37	0.0	-12.87	308.37	3.60	-9.27
CCN1C=C(Cl)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794610	0	35	0.0	-10.22	277.98	4.27	-5.95
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=NNC=C2C1C	REAL250004794611	0	41	0.0	-14.13	293.50	2.70	-11.43
COC(=O)[C@@H]1C[C@@H]1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794612	0	34	0.0	-17.07	280.20	3.87	-13.20
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004794613	0	38	0.0	-25.38	296.88	0.88	-24.50
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004794614	0	38	0.0	-14.03	290.20	5.34	-8.69
CC(C)S(=O)(=O)N(C)C(=O)C1=NSC2=CC=CC=C21	REAL250004794615	0	33	0.0	-14.01	287.48	5.39	-8.62
CC(C)S(=O)(=O)N(C)C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004794616	0	41	0.0	-10.32	329.66	7.01	-3.31
CC(=O)C1=CN=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794617	0	35	0.0	-12.90	286.47	2.37	-10.53
CC(C)S(=O)(=O)N(C)C(=O)C1C2CCC(=O)C21	REAL250004794618	0	34	0.0	-12.61	262.00	3.11	-9.50
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004794619	0	37	0.0	-19.73	308.90	3.85	-15.88
CC(=O)C1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C	REAL250004794620	0	39	0.0	-13.61	297.25	5.19	-8.42
CCN1N=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C1CC1	REAL250004794621	0	41	0.0	-15.19	331.41	5.86	-9.33
COC1=NN(C)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794622	0	35	0.0	-22.81	289.13	0.32	-22.49
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004794623	0	36	0.0	-17.28	303.26	6.30	-10.98
CC1=NNC2=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CC=C12	REAL250004794624	0	37	0.0	-18.91	301.18	3.81	-15.10
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC(C)=C1C#N	REAL250004794625	0	38	0.0	-15.58	318.28	6.17	-9.41
CCOC1C(C)C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794626	0	38	0.0	-11.94	302.25	3.77	-8.17
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C)C(=O)N1C	REAL250004794627	0	35	0.0	-18.86	286.55	2.99	-15.87
CC(C)S(=O)(=O)N(C)C(=O)CCN1C=NN=N1	REAL250004794628	0	32	0.0	-15.71	272.14	2.03	-13.68
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CN(C)C=N1	REAL250004794629	0	35	0.0	-18.53	297.84	5.73	-12.80
CC(C)S(=O)(=O)N(C)C(=O)CC1CC=CCC1	REAL250004794630	0	38	0.0	-9.22	292.96	5.08	-4.14
CC(C)S(=O)(=O)N(C)C(=O)C1=C(C(F)F)SC=C1	REAL250004794631	0	31	0.0	-12.32	274.44	3.79	-8.53
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=CC2=CC=CN=C21	REAL250004794632	0	35	0.0	-20.43	289.77	4.52	-15.91
CC(C)C1CC(C(=O)N(C)S(=O)(=O)C(C)C)CCO1	REAL250004794633	0	44	0.0	-16.24	330.23	4.58	-11.66
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1CCOC2	REAL250004794634	0	39	0.0	-14.87	304.55	4.57	-10.30
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCC1(F)F	REAL250004794635	0	37	0.0	-8.49	295.16	4.64	-3.85
COC1(C(=O)N(C)S(=O)(=O)C(C)C)CS(=O)(=O)C1	REAL250004794636	0	35	0.0	-14.08	277.62	-0.94	-15.02
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(C2CC2)O1	REAL250004794637	0	42	0.0	-10.62	330.20	4.90	-5.72
CC(C)S(=O)(=O)N(C)C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004794638	0	41	0.0	-16.74	294.70	5.85	-10.89
CC1=CC=C(C#N)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794639	0	35	0.0	-11.44	291.30	4.64	-6.80
CC1=CC(CC(=O)N(C)S(=O)(=O)C(C)C)=NO1	REAL250004794640	0	33	0.0	-13.10	276.36	3.03	-10.07
COC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CN=C1F	REAL250004794641	0	34	0.0	-16.95	283.97	1.45	-15.50
CC1=CC(Cl)=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794642	0	33	0.0	-12.98	292.24	5.09	-7.89
CC1=NOC(CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794643	0	33	0.0	-15.98	277.22	3.00	-12.98
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004794644	0	38	0.0	-12.67	308.67	2.06	-10.61
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004794645	0	38	0.0	-17.63	315.40	4.76	-12.87
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CN2C=N1	REAL250004794646	0	34	0.0	-17.54	283.61	7.13	-10.41
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004794647	0	34	0.0	-17.25	286.36	4.88	-12.37
C=CC1(CC(=O)N(C)S(=O)(=O)C(C)C)CCCCC1	REAL250004794648	0	44	0.0	-8.71	311.83	5.42	-3.29
CC(C)S(=O)(=O)N(C)C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004794649	0	34	0.0	-12.46	287.43	4.46	-8.00
CC1=C2C=C(C(=O)N(C)S(=O)(=O)C(C)C)OC2=CC=C1	REAL250004794650	0	37	0.0	-13.89	306.49	6.17	-7.72
CC(C)N1C=CC(CC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794651	0	40	0.0	-16.12	317.88	3.81	-12.31
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C2CCC2)N=C1	REAL250004794652	0	38	0.0	-15.49	305.21	4.53	-10.96
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NC=CC=C2O1	REAL250004794653	0	33	0.0	-16.72	282.85	3.80	-12.92
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1C1CCC1	REAL250004794654	0	38	0.0	-12.35	283.45	3.45	-8.90
CC1=C(C=CC(=O)N(C)S(=O)(=O)C(C)C)SC=N1	REAL250004794655	0	34	0.0	-15.79	298.67	4.07	-11.72
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1OCC2	REAL250004794656	0	36	0.0	-18.58	289.16	4.57	-14.01
CC1=CC(CCC(=O)N(C)S(=O)(=O)C(C)C)=NO1	REAL250004794657	0	36	0.0	-11.61	294.04	3.55	-8.06
CC(C)[N@@H+]1CCCC1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794658	0	43	1.0	-42.84	320.73	5.40	-37.44
CC(C)[N@H+]1CCCC1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794658	1	43	1.0	-33.12	306.82	4.60	-28.52
CC(C)N1CCCC1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794658	1	42	0.0	-15.93	313.97	3.19	-12.74
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CN=CC(F)=C1	REAL250004794659	0	34	0.0	-17.07	294.63	4.57	-12.50
CC[C@@H]1OCC[C@H]1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794660	0	38	0.0	-14.82	298.25	3.37	-11.45
CC1=CC=CC=C1C(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794661	0	40	0.0	-16.76	315.28	6.64	-10.12
COC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NC=N1	REAL250004794662	0	33	0.0	-14.00	281.22	2.30	-11.70
COC1=NC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794663	0	33	0.0	-14.15	281.06	0.97	-13.18
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1CSCC(=O)N1	REAL250004794664	0	33	0.0	-18.48	277.77	1.03	-17.45
CC(C)S(=O)(=O)N(C)C(=O)CC(C)(C)C(F)F	REAL250004794665	0	36	0.0	-10.91	283.56	3.86	-7.05
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1CCC(=O)N1C	REAL250004794666	0	35	0.0	-22.77	278.97	2.40	-20.37
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C(F)F)=NC=N1	REAL250004794667	0	32	0.0	-14.46	281.35	4.58	-9.88
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004794668	0	31	0.0	-11.98	279.80	4.33	-7.65
CC(C)S(=O)(=O)N(C)C(=O)C1CCCCC1F	REAL250004794669	0	37	0.0	-16.52	282.17	4.82	-11.70
CC1=CN=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1	REAL250004794670	0	36	0.0	-11.22	293.28	3.68	-7.54
CC(C)S(=O)(=O)N(C)C(=O)CCNC(=O)C=CCl	REAL250004794671	0	35	0.0	-15.56	308.32	1.33	-14.23
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=COC2=CC=N1	REAL250004794672	0	33	0.0	-17.05	279.12	4.30	-12.75
CC1=CN=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C	REAL250004794673	0	36	0.0	-14.43	290.27	5.08	-9.35
CC(C)S(=O)(=O)N(C)C(=O)COC1CC[NH+](C)CC1	REAL250004794674	0	44	1.0	-45.06	336.66	4.76	-40.30
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004794675	0	30	0.0	-13.25	272.71	3.22	-10.03
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2CCCCC2=N1	REAL250004794676	0	38	0.0	-16.30	301.57	5.76	-10.54
CC1=NC2=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CNC2=N1	REAL250004794677	0	36	0.0	-20.16	297.98	3.11	-17.05
CC1=NC2=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CN=C2N1	REAL250004794677	1	36	0.0	-21.87	295.93	2.52	-19.35
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C2CC2)=NN1C	REAL250004794678	0	38	0.0	-12.71	292.50	3.34	-9.37
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCOCC1	REAL250004794679	0	41	0.0	-9.99	297.96	2.90	-7.09
C=CCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794680	0	35	0.0	-15.95	287.55	3.09	-12.86
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004794681	0	41	0.0	-14.47	320.03	6.99	-7.48
CC(C)S(=O)(=O)N(C)C(=O)CC1=CN(C)N=N1	REAL250004794682	0	33	0.0	-22.97	276.15	1.38	-21.59
CC1=NOC(CCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794683	0	36	0.0	-11.24	299.56	3.85	-7.39
CC(C)S(=O)(=O)N(C)C(=O)CC1C(C)(C)C1(C)C	REAL250004794684	0	43	0.0	-8.66	325.16	5.45	-3.21
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004794685	0	44	0.0	-8.90	324.79	5.76	-3.14
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004794686	0	46	0.0	-14.39	336.37	6.60	-7.79
CC(C)CC(C(=O)N(C)S(=O)(=O)C(C)C)C(C)C	REAL250004794687	0	45	0.0	-8.53	321.27	5.55	-2.98
CC(C)S(=O)(=O)N(C)C(=O)C1C2CCC(C2)C1(C)C	REAL250004794688	0	44	0.0	-8.62	294.46	4.97	-3.65
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004794689	0	38	0.0	-20.75	314.77	1.67	-19.08
CC(C)S(=O)(=O)N(C)C(=O)[C@H](C)N1C=NN=N1	REAL250004794690	0	32	0.0	-22.74	264.31	2.16	-20.58
CNC(=O)CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794691	0	34	0.0	-13.69	278.16	0.17	-13.52
C=C(F)C1(CC(=O)N(C)S(=O)(=O)C(C)C)CCC1	REAL250004794692	0	38	0.0	-7.72	299.35	4.90	-2.82
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C#N)C=C1F	REAL250004794693	0	32	0.0	-10.64	279.63	4.39	-6.25
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004794694	0	34	0.0	-19.33	281.08	-0.83	-20.16
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004794695	0	34	0.0	-24.38	288.78	0.79	-23.59
CC(C)S(=O)(=O)N(C)C(=O)COC1(C)CCCC1	REAL250004794696	0	41	0.0	-10.73	314.73	4.72	-6.01
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004794697	0	36	0.0	-15.69	299.35	6.26	-9.43
CC(C)S(=O)(=O)N(C)C(=O)CCC1CC(F)(F)C1	REAL250004794698	0	37	0.0	-11.64	301.96	4.80	-6.84
CC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)N=C1F	REAL250004794699	0	33	0.0	-13.70	280.65	4.59	-9.11
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004794700	0	36	0.0	-10.79	276.85	2.30	-8.49
CC(C)S(=O)(=O)N(C)C(=O)CCC1CC1(C)C	REAL250004794701	0	40	0.0	-8.88	314.32	5.38	-3.50
CC(C)S(=O)(=O)N(C)C(=O)COC1=CC=C(F)C=N1	REAL250004794702	0	34	0.0	-11.36	293.98	2.31	-9.05
CC(C)S(=O)(=O)N(C)C(=O)CC1COCC(C)(C)O1	REAL250004794703	0	42	0.0	-12.37	323.56	3.25	-9.12
CC(C)S(=O)(=O)N(C)C(=O)C1CCOC(C)(C)C1	REAL250004794704	0	41	0.0	-15.32	304.34	3.59	-11.73
CC(C)S(=O)(=O)N(C)C(=O)CCCCC(F)(F)F	REAL250004794705	0	36	0.0	-11.12	301.12	4.57	-6.55
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004794706	0	35	0.0	-11.61	284.07	2.24	-9.37
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL250004794707	0	42	0.0	-11.26	320.41	5.75	-5.51
COC1CCCC1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794708	0	38	0.0	-11.16	283.98	3.92	-7.24
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CCCC21	REAL250004794709	0	38	0.0	-8.60	277.38	4.61	-3.99
COC(=O)[C@H]1C[C@@H](C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794710	0	37	0.0	-13.99	301.41	3.85	-10.14
CCC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004794711	0	33	0.0	-14.09	287.34	4.20	-9.89
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2CC2CC1	REAL250004794712	0	41	0.0	-14.35	293.91	5.80	-8.55
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC=CCC1	REAL250004794713	0	41	0.0	-9.65	304.92	5.47	-4.18
CC(C)S(=O)(=O)N(C)C(=O)C1=CCCOCC1	REAL250004794714	0	36	0.0	-14.54	272.40	2.88	-11.66
CC(C)S(=O)(=O)N(C)C(=O)C1=CCCC(C)(C)C1	REAL250004794715	0	41	0.0	-13.72	306.44	5.89	-7.83
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CN=C1	REAL250004794716	0	34	0.0	-16.96	288.20	4.51	-12.45
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C2CC2)O1	REAL250004794717	0	35	0.0	-12.67	291.31	5.42	-7.25
COC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1	REAL250004794718	0	41	0.0	-12.31	327.15	4.65	-7.66
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004794719	0	34	0.0	-15.11	294.36	3.87	-11.24
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2SCCN12	REAL250004794720	0	33	0.0	-16.43	268.53	1.14	-15.29
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004794721	0	39	0.0	-14.79	299.07	6.36	-8.43
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CC2CC1C	REAL250004794722	0	41	0.0	-14.09	310.16	6.29	-7.80
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C)C=CC1=O	REAL250004794723	0	34	0.0	-27.79	289.90	4.20	-23.59
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2SC=NC2=C1	REAL250004794724	0	33	0.0	-17.49	284.68	3.88	-13.61
CC(C)S(=O)(=O)N(C)C(=O)CC1=NOC(C2CC2)=C1	REAL250004794725	0	37	0.0	-15.67	303.43	4.43	-11.24
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CC=C1	REAL250004794726	0	35	0.0	-15.21	293.89	6.28	-8.93
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CC(F)=C1	REAL250004794727	0	35	0.0	-17.14	300.30	6.35	-10.79
COC1=CC(C#N)=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794728	0	36	0.0	-18.46	302.32	4.85	-13.61
CC(C)S(=O)(=O)N(C)C(=O)COC1CCCCCC1	REAL250004794729	0	44	0.0	-11.22	327.74	5.26	-5.96
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004794730	0	41	0.0	-8.42	292.33	5.18	-3.24
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004794731	0	41	0.0	-13.69	320.04	7.02	-6.67
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004794732	0	39	0.0	-14.75	314.00	5.49	-9.26
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=CC2=NC=NC=C21	REAL250004794733	0	34	0.0	-12.98	288.93	2.57	-10.41
CC1=NOC=C1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794734	0	33	0.0	-13.57	277.37	2.85	-10.72
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2CCOCC2=C1	REAL250004794735	0	37	0.0	-14.06	291.67	2.72	-11.34
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC2CC2C1	REAL250004794736	0	41	0.0	-8.76	303.27	5.53	-3.23
CC1=NSC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794737	0	30	0.0	-13.62	264.51	2.93	-10.69
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CC=CN2C=N1	REAL250004794738	0	34	0.0	-19.43	284.02	6.94	-12.49
CC1=CC=CN2N=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C12	REAL250004794739	0	37	0.0	-17.15	308.99	5.73	-11.42
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004794740	0	36	0.0	-17.19	292.64	2.14	-15.05
CCOCCOCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794741	0	41	0.0	-11.07	331.14	2.18	-8.89
CC(C)S(=O)(=O)N(C)C(=O)COC1(C)CCOCC1	REAL250004794742	0	42	0.0	-11.83	315.04	2.72	-9.11
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004794743	0	39	0.0	-9.83	308.89	3.58	-6.25
CC1=CSC(CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794744	0	34	0.0	-10.41	290.93	4.56	-5.85
CC(C)S(=O)(=O)N(C)C(=O)CC1CC(F)C1	REAL250004794745	0	34	0.0	-10.71	270.30	3.80	-6.91
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(CC2(F)F)C1	REAL250004794746	0	35	0.0	-12.07	284.38	4.47	-7.60
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=NC=CS1	REAL250004794747	0	31	0.0	-13.85	281.50	3.62	-10.23
COC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C	REAL250004794748	0	38	0.0	-13.22	302.06	3.98	-9.24
COC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CS1	REAL250004794749	0	32	0.0	-18.16	277.95	3.67	-14.49
CC(C)S(=O)(=O)N(C)C(=O)C1C(F)(F)C12CCC2	REAL250004794750	0	35	0.0	-12.34	288.05	4.75	-7.59
COCC1(CC(=O)N(C)S(=O)(=O)C(C)C)CCCC1	REAL250004794751	0	44	0.0	-8.36	330.11	4.05	-4.31
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004794752	0	34	0.0	-22.35	294.26	2.08	-20.27
CC(C)S(=O)(=O)N(C)C(=O)CCC(=O)N(C)C	REAL250004794753	0	37	0.0	-13.65	296.81	2.04	-11.61
CC(C)S(=O)(=O)N(C)C(=O)CCC[N+](=O)[O-]	REAL250004794754	0	32	0.0	-15.31	269.09	3.04	-12.27
CC(C)S(=O)(=O)N(C)C(=O)[C@H](C)CC1CCCCC1	REAL250004794755	0	46	0.0	-14.79	339.33	7.01	-7.78
CC1=CC(COCC(=O)N(C)S(=O)(=O)C(C)C)=NO1	REAL250004794756	0	37	0.0	-13.40	311.81	3.47	-9.93
CCCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C)=N1	REAL250004794757	0	40	0.0	-19.00	321.67	4.68	-14.32
CCCN1N=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004794758	0	40	0.0	-15.24	316.73	4.30	-10.94
CC(C)S(=O)(=O)N(C)C(=O)COCC(F)(F)F	REAL250004794759	0	31	0.0	-14.60	273.11	2.65	-11.95
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004794760	0	45	0.0	-8.64	343.81	6.92	-1.72
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004794761	0	40	0.0	-13.26	309.75	4.89	-8.37
CC(C)S(=O)(=O)N(C)C(=O)CN1C=C(C#N)C=N1	REAL250004794762	0	32	0.0	-19.56	281.62	2.64	-16.92
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CON=C1	REAL250004794763	0	33	0.0	-13.30	277.53	3.08	-10.22
CC1=CC(C2CC2)=NC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794764	0	40	0.0	-11.43	317.11	4.48	-6.95
CC(C)S(=O)(=O)N(C)C(=O)C1C2CCOCC21	REAL250004794765	0	36	0.0	-13.91	287.75	3.67	-10.24
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004794766	0	37	0.0	-16.40	303.20	5.10	-11.30
CC1=CC=C(C(C)CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004794767	0	43	0.0	-9.22	331.90	6.57	-2.65
CCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C(C)O1	REAL250004794768	0	37	0.0	-12.65	297.90	4.14	-8.51
CCC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)O1	REAL250004794769	0	37	0.0	-14.29	302.23	5.14	-9.15
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004794770	0	36	0.0	-18.03	291.99	1.97	-16.06
CC(C)S(=O)(=O)N(C)C(=O)C1(F)CCOC1C	REAL250004794771	0	35	0.0	-12.62	271.29	2.69	-9.93
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004794772	0	38	0.0	-19.10	316.68	4.85	-14.25
COC(C(=O)N(C)S(=O)(=O)C(C)C)C1CCCOC1	REAL250004794773	0	42	0.0	-19.09	324.10	3.16	-15.93
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004794774	0	38	0.0	-15.32	307.19	5.78	-9.54
CC(C)S(=O)(=O)N(C)C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004794775	0	34	0.0	-11.50	286.14	4.34	-7.16
CCC(C)(C)CCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794776	0	45	0.0	-8.68	332.44	5.62	-3.06
CC1=CC=C([C@@H]2C[C@H]2C(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004794777	0	41	0.0	-14.98	333.25	7.78	-7.20
CCCC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)O1	REAL250004794778	0	40	0.0	-14.04	323.73	5.92	-8.12
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004794779	0	37	0.0	-14.06	302.98	3.84	-10.22
CCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)OC=N1	REAL250004794780	0	33	0.0	-15.30	275.17	1.18	-14.12
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004794781	0	42	0.0	-13.36	325.05	4.93	-8.43
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004794782	0	35	0.0	-17.11	289.85	2.91	-14.20
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)N=CS1	REAL250004794783	0	30	0.0	-14.71	259.57	3.37	-11.34
CC(C)S(=O)(=O)N(C)C(=O)C1=CSC2=NC=CN12	REAL250004794784	0	31	0.0	-12.54	268.97	3.39	-9.15
CSC(C(=O)N(C)S(=O)(=O)C(C)C)C(C)C	REAL250004794785	0	37	0.0	-15.53	299.33	4.83	-10.70
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004794786	0	33	0.0	-13.80	283.49	-1.16	-14.96
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C2CCC2)=NN1C	REAL250004794787	0	41	0.0	-12.18	311.52	3.99	-8.19
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC(C)=N1	REAL250004794788	0	36	0.0	-14.76	291.64	3.95	-10.81
CC(C)S(=O)(=O)N(C)C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004794789	0	38	0.0	-11.95	314.21	6.99	-4.96
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CC=C(F)C=C1	REAL250004794790	0	37	0.0	-17.34	299.85	5.85	-11.49
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2=NC=NN21	REAL250004794791	0	37	0.0	-14.50	293.76	5.43	-9.07
CCC1=CNC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794792	0	35	0.0	-12.77	278.66	3.12	-9.65
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=C(F)N=C1	REAL250004794793	0	34	0.0	-17.78	295.17	4.46	-13.32
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=NC=NN2C=C1	REAL250004794794	0	33	0.0	-17.25	275.58	4.20	-13.05
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004794795	0	39	0.0	-18.12	290.30	3.64	-14.48
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004794796	0	35	0.0	-13.93	292.50	4.42	-9.51
CC1=CC=C(Cl)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794797	0	34	0.0	-17.35	293.41	5.87	-11.48
CCC(CCOC)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794798	0	40	0.0	-10.16	308.43	2.85	-7.31
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=NN1C	REAL250004794799	0	34	0.0	-13.83	281.49	2.42	-11.41
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1CCF	REAL250004794800	0	34	0.0	-13.09	269.06	2.61	-10.48
CCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)N=CS1	REAL250004794801	0	33	0.0	-14.58	279.20	4.08	-10.50
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2SC=CN12	REAL250004794802	0	31	0.0	-17.90	274.87	3.12	-14.78
CC1=NC=C(CCC(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794803	0	36	0.0	-11.62	303.84	3.38	-8.24
CCCN1C=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794804	0	37	0.0	-16.52	302.87	4.69	-11.83
CCC(C)N1N=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794805	0	40	0.0	-11.51	308.70	3.67	-7.84
CC(C)S(=O)(=O)N(C)C(=O)[C@H](C)CC(F)(F)F	REAL250004794806	0	33	0.0	-13.75	274.22	4.08	-9.67
CCN1C=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794807	0	35	0.0	-12.96	265.30	4.23	-8.73
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004794808	0	35	0.0	-15.62	281.25	5.10	-10.52
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=C(CCCC2)O1	REAL250004794809	0	38	0.0	-13.23	303.61	5.88	-7.35
CC(C)S(=O)(=O)N(C)C(=O)CN1CCNC(=O)C1	REAL250004794810	0	37	0.0	-15.50	282.13	-2.46	-17.96
CC(C)S(=O)(=O)N(C)C(=O)C1NC(=O)CC1C	REAL250004794811	0	35	0.0	-21.79	279.70	0.97	-20.82
CCC1CC(C(=O)N(C)S(=O)(=O)C(C)C)CCC1=O	REAL250004794812	0	42	0.0	-21.12	322.56	5.43	-15.69
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=COC2=CC=C1F	REAL250004794813	0	34	0.0	-15.53	288.07	4.13	-11.40
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(C1)CCOC2	REAL250004794814	0	39	0.0	-17.19	304.29	3.69	-13.50
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2CCCC2=N1	REAL250004794815	0	37	0.0	-14.44	299.41	5.84	-8.60
CC(C)S(=O)(=O)N(C)C(=O)C1=COC2=C1CCCC2	REAL250004794816	0	38	0.0	-13.60	299.04	4.61	-8.99
CCC1(CC)CC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794817	0	43	0.0	-8.40	312.22	5.21	-3.19
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004794818	0	41	0.0	-16.41	307.65	6.23	-10.18
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004794819	0	37	0.0	-17.80	304.36	5.09	-12.71
COC1=CC=NC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794820	0	34	0.0	-14.43	277.28	1.26	-13.17
CC(=O)OCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794821	0	36	0.0	-13.71	297.01	3.60	-10.11
CC(=O)NC(CC(C)C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794822	0	43	0.0	-15.47	320.48	3.08	-12.39
CC1=C(C)OC(CCC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794823	0	39	0.0	-13.44	321.17	1.82	-11.62
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1CNC2=O	REAL250004794824	0	36	0.0	-16.81	295.31	1.23	-15.58
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C2COC2)N=N1	REAL250004794825	0	35	0.0	-16.48	294.37	0.88	-15.60
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(CCF)C=C1	REAL250004794826	0	34	0.0	-15.75	286.93	4.02	-11.73
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=C(F)N=C1	REAL250004794827	0	36	0.0	-14.64	301.69	3.73	-10.91
CCCC(CC)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794828	0	42	0.0	-8.56	310.13	5.01	-3.55
CC(C)S(=O)(=O)N(C)C(=O)C1=COC2=C1CSC2	REAL250004794829	0	33	0.0	-17.01	286.46	4.54	-12.47
CC1=CC=C2OC=C(C(=O)N(C)S(=O)(=O)C(C)C)C2=C1	REAL250004794830	0	37	0.0	-19.76	305.10	5.78	-13.98
CC1=CC=C2C(C(=O)N(C)S(=O)(=O)C(C)C)=COC2=C1	REAL250004794831	0	37	0.0	-10.95	298.10	4.85	-6.10
CC(C)S(=O)(=O)N(C)C(=O)C1C(F)(F)C12CC2	REAL250004794832	0	32	0.0	-16.32	276.21	4.92	-11.40
CC(C)S(=O)(=O)N(C)C(=O)C(F)C1=CC=C(F)C=C1	REAL250004794833	0	34	0.0	-17.00	293.47	5.78	-11.22
C=CCOC(=O)NCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794834	0	36	0.0	-11.72	299.99	0.16	-11.56
COCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)OC=C1	REAL250004794835	0	35	0.0	-14.96	293.29	2.98	-11.98
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(CCCF)N=N1	REAL250004794836	0	36	0.0	-18.19	304.98	3.39	-14.80
CC(C)S(=O)(=O)N(C)C(=O)C1CC2C=CCC(C2)C1	REAL250004794837	0	42	0.0	-14.40	285.43	6.29	-8.11
COC1=CN=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794838	0	34	0.0	-14.98	281.06	2.09	-12.89
CC(C)S(=O)(=O)N(C)C(=O)C[C@H]1COC(=O)N1	REAL250004794839	0	33	0.0	-14.76	273.90	-0.80	-15.56
CC1=CNC(CCC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794840	0	37	0.0	-12.15	303.91	2.96	-9.19
COC(C(=O)N(C)S(=O)(=O)C(C)C)C1CC(F)(F)C1	REAL250004794841	0	38	0.0	-19.62	304.88	4.01	-15.61
CC(C)S(=O)(=O)N(C)C(=O)COC1CCCOC1	REAL250004794842	0	39	0.0	-11.29	308.68	2.54	-8.75
CC(C)S(=O)(=O)N(C)C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004794843	0	46	0.0	-14.69	336.17	6.37	-8.32
CC1=CC(CCC(=O)N(C)S(=O)(=O)C(C)C)=NN1C	REAL250004794844	0	40	0.0	-13.09	320.29	3.63	-9.46
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(C)C(F)=C1	REAL250004794845	0	31	0.0	-13.19	270.49	3.16	-10.03
CC(C)S(=O)(=O)N(C)C(=O)C1C(C)(C)C1(F)F	REAL250004794846	0	34	0.0	-16.11	280.03	4.63	-11.48
CC(C)S(=O)(=O)N(C)C(=O)C(F)CC1CC1	REAL250004794847	0	34	0.0	-17.22	282.69	5.17	-12.05
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004794848	0	36	0.0	-17.19	295.59	1.51	-15.68
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=C(Cl)C=N1	REAL250004794849	0	29	0.0	-14.90	265.22	3.70	-11.20
CC(C)S(=O)(=O)N(C)C(=O)C1COC(=O)N1	REAL250004794850	0	30	0.0	-15.03	243.58	-1.87	-16.90
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1COC(=O)N1	REAL250004794851	0	30	0.0	-15.67	246.98	-1.41	-17.08
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C(C#N)C=C1F	REAL250004794852	0	35	0.0	-11.61	307.48	5.29	-6.32
CCC(CC(=O)N(C)S(=O)(=O)C(C)C)C1CC1	REAL250004794853	0	40	0.0	-8.35	305.27	5.26	-3.09
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2CCOCC2=C1	REAL250004794854	0	39	0.0	-13.11	303.83	3.82	-9.29
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(CC(=O)N2)C1	REAL250004794855	0	36	0.0	-16.71	281.58	-0.15	-16.86
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=NN=NN2C1	REAL250004794856	0	36	0.0	-21.79	291.88	2.68	-19.11
COCN1N=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794857	0	35	0.0	-14.88	274.63	0.22	-14.66
CC(C)S(=O)(=O)N(C)C(=O)CN1N=NN=C1C1CC1	REAL250004794858	0	36	0.0	-20.61	303.01	2.70	-17.91
CCN1C=C(Cl)C(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794859	0	34	0.0	-17.56	296.44	4.43	-13.13
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=NC=N1	REAL250004794860	0	33	0.0	-16.06	285.69	4.57	-11.49
CCC(C(=O)N(C)S(=O)(=O)C(C)C)C1CCOCC1	REAL250004794861	0	44	0.0	-8.92	322.35	3.73	-5.19
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004794862	0	33	0.0	-13.54	271.43	-0.16	-13.70
CC(C)S(=O)(=O)N(C)C(=O)CCC1CCC(=O)NC1	REAL250004794863	0	41	0.0	-14.72	315.19	1.63	-13.09
CC(C)S(=O)(=O)N(C)C(=O)C(F)CC1CCCC1	REAL250004794864	0	40	0.0	-16.30	312.97	6.12	-10.18
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(C1)CCCO2	REAL250004794865	0	39	0.0	-19.13	304.98	3.90	-15.23
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004794866	0	36	0.0	-21.11	300.41	2.24	-18.87
COC1C[C@@H]2CC(C(=O)N(C)S(=O)(=O)C(C)C)C[C@H]12	REAL250004794867	0	42	0.0	-17.30	319.58	4.39	-12.91
CC1=CC2=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CC=C2O1	REAL250004794868	0	37	0.0	-17.76	301.88	5.62	-12.14
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004794869	0	38	0.0	-10.25	303.08	5.93	-4.32
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2(CCC2)CC1	REAL250004794870	0	44	0.0	-14.22	323.31	6.52	-7.70
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CSC2=CC=C1	REAL250004794871	0	34	0.0	-15.69	287.36	5.76	-9.93
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C=CSC2=C1	REAL250004794872	0	34	0.0	-15.59	290.43	5.88	-9.71
COC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CC(C)=N1	REAL250004794873	0	37	0.0	-12.18	298.89	1.09	-11.09
COCCC(C)(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794874	0	43	0.0	-9.78	319.44	3.29	-6.49
CCSC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794875	0	34	0.0	-17.04	281.13	4.32	-12.72
CC(C)S(=O)(=O)N(C)C(=O)CC1COCCO1	REAL250004794876	0	36	0.0	-13.67	283.95	1.83	-11.84
CC(C)S(=O)(=O)N(C)C(=O)CC(C)(C)C(C)(F)F	REAL250004794877	0	39	0.0	-9.54	297.16	4.35	-5.19
CCC1(C)CC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794878	0	40	0.0	-8.57	297.62	4.69	-3.88
CC(C)S(=O)(=O)N(C)C(=O)CCC=CBr	REAL250004794879	0	31	0.0	-9.56	275.91	3.94	-5.62
CC(C)S(=O)(=O)N(C)C(=O)CC(C)C(F)F	REAL250004794880	0	33	0.0	-12.70	268.54	3.45	-9.25
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C(C)C=N1	REAL250004794881	0	36	0.0	-11.98	288.35	3.48	-8.50
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2=CC=NN21	REAL250004794882	0	38	0.0	-13.12	298.91	4.72	-8.40
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2CCCC2=C1	REAL250004794883	0	37	0.0	-14.13	296.89	4.63	-9.50
CC1=NC(C2CC2)=NC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794884	0	39	0.0	-12.46	315.12	3.80	-8.66
CC(C)S(=O)(=O)N(C)C(=O)CC1OCCC1(C)C	REAL250004794885	0	41	0.0	-10.07	304.78	3.29	-6.78
CC1=NN=C(CCC(=O)N(C)S(=O)(=O)C(C)C)N1C	REAL250004794886	0	39	0.0	-20.84	318.00	4.52	-16.32
CCC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C)=N1	REAL250004794887	0	38	0.0	-12.09	306.08	2.72	-9.37
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004794888	0	42	0.0	-9.07	307.59	3.61	-5.46
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004794889	0	38	0.0	-16.88	295.48	5.61	-11.27
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NC(C)=N1	REAL250004794890	0	35	0.0	-13.55	292.44	4.36	-9.19
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=NS1	REAL250004794891	0	30	0.0	-11.64	256.94	2.27	-9.37
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CN=CC=N1	REAL250004794892	0	33	0.0	-16.66	285.56	2.91	-13.75
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(C2CCCC2)N=C1	REAL250004794893	0	41	0.0	-15.40	317.05	4.41	-10.99
CCCC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004794894	0	36	0.0	-13.36	308.39	4.86	-8.50
CC1=NN(C)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1Cl	REAL250004794895	0	34	0.0	-10.71	286.28	3.09	-7.62
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(F)C(F)=C1	REAL250004794896	0	30	0.0	-13.82	266.46	2.98	-10.84
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004794897	0	38	0.0	-12.07	299.82	5.98	-6.09
COC1=CC=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C1F	REAL250004794898	0	34	0.0	-20.25	287.36	3.32	-16.93
CC(C)S(=O)(=O)N(C)C(=O)C1=NN(CC#N)C=C1	REAL250004794899	0	32	0.0	-24.80	279.76	3.61	-21.19
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2CCOC2=C1	REAL250004794900	0	36	0.0	-16.83	289.24	4.34	-12.49
CC(C)S(=O)(=O)N(C)C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004794901	0	39	0.0	-10.36	298.28	3.08	-7.28
CC(C)S(=O)(=O)N(C)C(=O)CN1N=NC(C2CC2)=N1	REAL250004794902	0	36	0.0	-14.60	304.98	2.36	-12.24
CCN1C=NC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794903	0	33	0.0	-19.69	279.76	4.99	-14.70
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1CC#N	REAL250004794904	0	32	0.0	-15.40	261.87	2.22	-13.18
CC(C)CC(F)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794905	0	36	0.0	-16.37	287.19	4.76	-11.61
C=C(Cl)CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794906	0	31	0.0	-8.76	269.82	3.71	-5.05
CC(C)S(=O)(=O)N(C)C(=O)C(C)CC1CCC1	REAL250004794907	0	40	0.0	-14.68	300.93	5.56	-9.12
CC(C)S(=O)(=O)N(C)C(=O)CCCC1CCC1	REAL250004794908	0	40	0.0	-8.89	312.42	5.53	-3.36
CC(C)S(=O)(=O)N(C)C(=O)C1CCC[N@H+](C)C1	REAL250004794909	0	40	1.0	-42.64	290.54	4.90	-37.74
CC(C)S(=O)(=O)N(C)C(=O)C1CCC[N@@H+](C)C1	REAL250004794909	1	40	1.0	-41.92	294.24	4.90	-37.02
CC(C)S(=O)(=O)N(C)C(=O)C(C)CN1C=CN=C1	REAL250004794910	0	37	0.0	-17.14	298.62	5.36	-11.78
CC(C)S(=O)(=O)N(C)C(=O)C=CCOC1=CC=CC=C1	REAL250004794911	0	39	0.0	-18.08	326.54	5.97	-12.11
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2OC=CC2=C1	REAL250004794912	0	33	0.0	-17.89	271.13	1.37	-16.52
C=CCC(C)(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794913	0	40	0.0	-9.27	302.57	4.90	-4.37
CCC(CC(=O)N(C)S(=O)(=O)C(C)C)OC	REAL250004794914	0	37	0.0	-9.03	288.16	2.89	-6.14
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004794915	0	44	0.0	-10.24	330.51	3.96	-6.28
CCC(CC(=O)N(C)S(=O)(=O)C(C)C)C1CCC1	REAL250004794916	0	43	0.0	-8.85	316.04	5.52	-3.33
CC1=NC=CC=C1C=CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794917	0	37	0.0	-17.55	306.60	5.02	-12.53
CC1=CN=CC=C1C=CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794918	0	37	0.0	-17.52	306.19	5.05	-12.47
CC(=CC1=CC=CS1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794919	0	35	0.0	-15.59	289.23	5.27	-10.32
CC(C)S(=O)(=O)N(C)C(=O)C1CC2CCC(C2)C1	REAL250004794920	0	41	0.0	-17.21	273.28	5.24	-11.97
CC(C)S(=O)(=O)N(C)C(=O)C1CC(=O)C1(C)C	REAL250004794921	0	36	0.0	-9.88	283.90	3.41	-6.47
CCCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)OC=N1	REAL250004794922	0	36	0.0	-14.13	298.52	1.91	-12.22
CC1=CC=C(C)C(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004794923	0	36	0.0	-11.44	295.38	3.68	-7.76
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004794924	0	37	0.0	-16.73	297.21	2.50	-14.23
CCCC1=CC=C(CC(=O)N(C)S(=O)(=O)C(C)C)C=C1	REAL250004794925	0	43	0.0	-10.73	340.16	6.86	-3.87
C=CC1(CC(=O)N(C)S(=O)(=O)C(C)C)CCOCC1	REAL250004794926	0	42	0.0	-9.29	308.73	3.28	-6.01
CC(=CC1=CC=C(F)C=C1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794927	0	38	0.0	-16.66	307.99	6.52	-10.14
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CNC2=CN=C1	REAL250004794928	0	34	0.0	-16.09	279.08	1.93	-14.16
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCC(C#N)C1	REAL250004794929	0	41	0.0	-18.35	312.49	4.90	-13.45
CC(C)S(=O)(=O)N(C)C(=O)CC1CCN2C=NC=C2C1	REAL250004794930	0	41	0.0	-16.07	319.60	5.81	-10.26
CC(C)S(=O)(=O)N(C)C(=O)CCC1=NC=C(F)C=N1	REAL250004794931	0	35	0.0	-11.34	296.84	2.84	-8.50
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=CC2=C1CCCC2	REAL250004794932	0	40	0.0	-13.48	306.08	4.96	-8.52
CC1=CC=CN2N=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C12	REAL250004794933	0	37	0.0	-16.47	297.83	3.83	-12.64
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=CN=NN21	REAL250004794934	0	33	0.0	-15.46	274.27	2.67	-12.79
CC1=C2N=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CN2N=C1	REAL250004794935	0	36	0.0	-14.13	299.81	5.18	-8.95
CC(C)S(=O)(=O)N(C)C(=O)C1=C2SN=CC2=CC=C1	REAL250004794936	0	33	0.0	-21.46	284.55	4.65	-16.81
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(C(F)F)C=N1	REAL250004794937	0	33	0.0	-16.37	288.10	4.92	-11.45
CC1=CC=CN=C1C=CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794938	0	37	0.0	-15.49	308.34	5.29	-10.20
CCC1=CSC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794939	0	34	0.0	-10.54	283.75	4.17	-6.37
CC(C)C1CC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004794940	0	40	0.0	-8.69	301.47	4.77	-3.92
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NNC1=O	REAL250004794941	0	33	0.0	-14.65	276.28	1.46	-13.19
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CC=CN2N=N1	REAL250004794942	0	33	0.0	-18.83	277.92	3.63	-15.20
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(C)C(C)C1	REAL250004794943	0	46	0.0	-8.62	339.31	6.23	-2.39
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=CC2=NC=CC=C21	REAL250004794944	0	35	0.0	-13.58	293.88	2.78	-10.80
CC(C)S(=O)(=O)N(C)C(=O)CC1=CN=CN=C1	REAL250004794945	0	32	0.0	-13.20	270.88	2.89	-10.31
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=CC=C1	REAL250004794946	0	35	0.0	-15.21	293.89	6.28	-8.93
CC(C)S(=O)(=O)N(C)C(=O)C1=CSC2=CN=CN21	REAL250004794947	0	31	0.0	-10.85	268.91	3.45	-7.40
CC1=NC(C#N)=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794948	0	34	0.0	-15.00	289.13	2.80	-12.20
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004794949	0	39	0.0	-11.28	312.54	2.18	-9.10
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CC=CC=C2C1	REAL250004794950	0	36	0.0	-15.93	294.46	6.60	-9.33
CC(C)S(=O)(=O)N(C)C(=O)C1CC(C)(F)C1	REAL250004794951	0	34	0.0	-18.60	275.32	4.53	-14.07
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=CN(C)C1=O	REAL250004794952	0	33	0.0	-24.31	276.45	2.26	-22.05
C=CCCC(CC(C)C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794953	0	46	0.0	-9.67	325.15	6.26	-3.41
C=CCC(CC(C)C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794954	0	43	0.0	-9.11	305.04	5.52	-3.59
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2N=CC=CN12	REAL250004794955	0	33	0.0	-19.36	259.92	2.79	-16.57
C#CC1=CC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794956	0	33	0.0	-16.58	280.76	5.67	-10.91
CC(C)S(=O)(=O)N(C)C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL250004794957	0	37	0.0	-16.52	300.64	5.91	-10.61
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004794958	0	41	0.0	-10.33	321.91	6.76	-3.57
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(CC2F)C1	REAL250004794959	0	35	0.0	-16.35	287.91	5.31	-11.04
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2CC(F)CC2=C1	REAL250004794960	0	35	0.0	-18.80	292.57	4.06	-14.74
CC1=CC=CC([C@@H](C)C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004794961	0	40	0.0	-15.53	315.66	6.51	-9.02
COC1=CC(C)=C(C(=O)N(C)S(=O)(=O)C(C)C)C=N1	REAL250004794962	0	37	0.0	-12.60	303.45	1.39	-11.21
CC(C)S(=O)(=O)N(C)C(=O)C[C@@H]1CC=CCC1	REAL250004794963	0	38	0.0	-9.82	291.32	4.96	-4.86
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=NN1C1CCC1	REAL250004794964	0	41	0.0	-12.87	323.81	4.20	-8.67
COCCOCC=CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794965	0	39	0.0	-18.68	326.68	2.66	-16.02
CC1=CCC(C(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004794966	0	38	0.0	-13.55	291.45	5.36	-8.19
CC[C@H](CC(=O)N(C)S(=O)(=O)C(C)C)C(C)C	REAL250004794967	0	42	0.0	-8.40	307.82	4.85	-3.55
CC1=C(CC(=O)N(C)S(=O)(=O)C(C)C)SC=C1	REAL250004794968	0	34	0.0	-11.22	290.63	4.57	-6.65
CCC(C(=O)N(C)S(=O)(=O)C(C)C)N1C=NC=N1	REAL250004794969	0	36	0.0	-18.91	291.76	5.24	-13.67
CC1=NN(CC(=O)N(C)S(=O)(=O)C(C)C)C(C)=C1C	REAL250004794970	0	40	0.0	-13.36	321.89	3.80	-9.56
CC(=O)C1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=CS1	REAL250004794971	0	32	0.0	-18.45	288.80	3.31	-15.14
CC(C)S(=O)(=O)N(C)C(=O)C=CC1CCCO1	REAL250004794972	0	36	0.0	-17.43	293.56	3.64	-13.79
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2N=CC=C2C=C1	REAL250004794973	0	34	0.0	-11.91	284.10	3.56	-8.35
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2=NN=CN21	REAL250004794974	0	37	0.0	-15.14	293.27	4.84	-10.30
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCC(C)(C)O1	REAL250004794975	0	44	0.0	-9.32	330.21	4.71	-4.61
CCN1C(=O)CCC1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794976	0	38	0.0	-25.03	307.27	4.04	-20.99
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NC2=C1CCC2	REAL250004794977	0	37	0.0	-15.07	291.05	4.49	-10.58
COC(C(=O)N(C)S(=O)(=O)C(C)C)C1=CC=CN=C1	REAL250004794978	0	37	0.0	-20.31	305.88	3.40	-16.91
CC1=CC(CCC(=O)N(C)S(=O)(=O)C(C)C)=CC(C)=N1	REAL250004794979	0	42	0.0	-12.22	340.71	5.14	-7.08
CC(C)S(=O)(=O)N(C)C(=O)CCC1=CC=CC(=O)N1	REAL250004794980	0	37	0.0	-19.64	305.07	2.36	-17.28
CC1=NN(C2CCC2)C=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794981	0	41	0.0	-18.08	321.66	4.95	-13.13
CCC1=C(C)SC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004794982	0	37	0.0	-10.78	302.70	4.88	-5.90
CC(C)S(=O)(=O)N(C)C(=O)C1CCOC(=O)CC1	REAL250004794983	0	37	0.0	-24.89	289.72	4.23	-20.66
CC(C)S(=O)(=O)N(C)C(=O)CCCCCF	REAL250004794984	0	36	0.0	-11.66	289.57	4.32	-7.34
CCN1N=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C1C	REAL250004794985	0	36	0.0	-14.21	297.81	2.96	-11.25
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CN(C)C1=O	REAL250004794986	0	37	0.0	-18.54	298.63	3.98	-14.56
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCC(F)(F)C1	REAL250004794987	0	40	0.0	-11.91	312.40	5.26	-6.65
CC1=NN=NN1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004794988	0	32	0.0	-21.06	271.18	1.20	-19.86
CC(C)S(=O)(=O)N(C)C(=O)CC1CC(C(F)F)C1	REAL250004794989	0	37	0.0	-12.71	300.69	4.75	-7.96
CC1=CC(Cl)=C(C(=O)N(C)S(=O)(=O)C(C)C)S1	REAL250004794990	0	31	0.0	-15.96	282.59	4.85	-11.11
CC(C)S(=O)(=O)N(C)C(=O)CC1=CN=NN1C	REAL250004794991	0	33	0.0	-18.93	273.44	1.09	-17.84
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004794992	0	36	0.0	-32.37	296.92	3.05	-29.32
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004794993	0	41	0.0	-13.99	327.88	7.50	-6.49
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=C(F)C=N1	REAL250004794994	0	29	0.0	-15.39	254.85	3.28	-12.11
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2CCCCC2=C1	REAL250004794995	0	40	0.0	-14.69	316.66	5.46	-9.23
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=NN1CC1CC1	REAL250004794996	0	38	0.0	-11.39	298.24	3.77	-7.62
CC(C)S(=O)(=O)N(C)C(=O)C1CCOCC1(C)C	REAL250004794997	0	41	0.0	-14.34	297.59	3.28	-11.06
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=NN=CN21	REAL250004794998	0	33	0.0	-14.87	272.77	4.09	-10.78
CC(C)S(=O)(=O)N(C)C(=O)C1=C(C(F)F)C=NN1C	REAL250004794999	0	34	0.0	-9.65	283.98	2.83	-6.82
CC1=NN(C2CCC2)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004795000	0	41	0.0	-13.67	330.65	4.55	-9.12
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(F)(F)CO1	REAL250004795001	0	35	0.0	-22.63	286.19	3.68	-18.95
CC(C)S(=O)(=O)N(C)C(=O)CC1OCCCC1(C)C	REAL250004795002	0	44	0.0	-8.99	323.92	4.38	-4.61
CC(C)S(=O)(=O)N(C)C(=O)CCC1COC(C)(C)O1	REAL250004795003	0	42	0.0	-11.86	327.52	2.80	-9.06
CC1=NN(CC(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004795004	0	32	0.0	-14.09	273.54	0.85	-13.24
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2C=COC2=C1	REAL250004795005	0	34	0.0	-14.32	280.77	4.31	-10.01
CC1=C(C)NC(=O)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004795006	0	37	0.0	-28.27	304.60	2.89	-25.38
CCN1N=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C	REAL250004795007	0	37	0.0	-16.50	303.55	4.59	-11.91
CC(C)S(=O)(=O)N(C)C(=O)CC1CC2CC2C1	REAL250004795008	0	38	0.0	-8.90	295.35	5.29	-3.61
CCCN1C=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004795009	0	38	0.0	-11.65	295.07	4.77	-6.88
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2N=NC=C2C=C1	REAL250004795010	0	33	0.0	-21.23	278.70	3.20	-18.03
CC(C)S(=O)(=O)N(C)C(=O)CCNC1=CN=CN=C1	REAL250004795011	0	37	0.0	-13.78	303.94	1.75	-12.03
CC(C)S(=O)(=O)N(C)C(=O)CC1CC2(CCC2)C1	REAL250004795012	0	41	0.0	-8.84	318.12	5.82	-3.02
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(F)(F)CC1	REAL250004795013	0	40	0.0	-16.83	303.12	5.41	-11.42
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2=CC=NN2C1	REAL250004795014	0	38	0.0	-15.40	302.88	4.10	-11.30
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=NSC2=CC=C1	REAL250004795015	0	33	0.0	-17.26	288.85	4.77	-12.49
CC(C)S(=O)(=O)N(C)C(=O)COC1=CN(C)N=C1	REAL250004795016	0	35	0.0	-14.93	292.79	2.48	-12.45
CC(C)S(=O)(=O)N(C)C(=O)C=CC1=CC=NC=C1	REAL250004795017	0	34	0.0	-17.06	288.93	4.53	-12.53
CC(C)S(=O)(=O)N(C)C(=O)C1CC(=O)CC12CCC2	REAL250004795018	0	40	0.0	-16.61	308.70	5.15	-11.46
CC(C)S(=O)(=O)N(C)C(=O)C1CC2=CC=CN=C2C1	REAL250004795019	0	37	0.0	-21.88	298.75	4.79	-17.09
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL250004795020	0	42	0.0	-14.40	330.67	6.35	-8.05
CC(C)S(=O)(=O)N(C)C(=O)C1COC(=O)O1	REAL250004795021	0	29	0.0	-27.08	247.27	2.48	-24.60
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1CCOC1	REAL250004795022	0	38	0.0	-15.01	290.09	2.94	-12.07
CC(C)S(=O)(=O)N(C)C(=O)C1COC2COCC21	REAL250004795023	0	37	0.0	-16.33	289.57	1.23	-15.10
CC1=CC=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004795024	0	33	0.0	-14.93	275.37	4.68	-10.25
CC(C)S(=O)(=O)N(C)C(=O)CC1OCCC1C	REAL250004795025	0	38	0.0	-9.93	298.00	3.13	-6.80
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004795026	0	42	0.0	-13.36	325.05	4.93	-8.43
COC1CC(CC(=O)N(C)S(=O)(=O)C(C)C)C1(C)C	REAL250004795027	0	44	0.0	-9.90	338.50	4.04	-5.86
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NN1C	REAL250004795028	0	34	0.0	-16.65	281.57	3.63	-13.02
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2(CC2(F)F)C1	REAL250004795029	0	38	0.0	-18.26	305.48	5.76	-12.50
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2C1C2(F)F	REAL250004795030	0	38	0.0	-18.45	295.01	5.48	-12.97
C=C1CC2(C1)CC(C(=O)N(C)S(=O)(=O)C(C)C)C2	REAL250004795031	0	39	0.0	-8.73	310.04	5.58	-3.15
CC(C)S(=O)(=O)N(C)C(=O)C1=NNC(C2CCCC2)=C1	REAL250004795032	0	41	0.0	-14.27	325.19	5.11	-9.16
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C2CCCC2)=NN1	REAL250004795032	1	41	0.0	-14.15	320.71	4.76	-9.39
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2C1C2(F)F	REAL250004795033	0	35	0.0	-16.08	288.56	5.42	-10.66
CC(C)S(=O)(=O)N(C)C(=O)CN1N=NC2=CC=CC=C21	REAL250004795034	0	36	0.0	-19.81	296.72	2.56	-17.25
CC1=C(Cl)C=NN1CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004795035	0	34	0.0	-16.15	298.61	3.14	-13.01
CC(C)S(=O)(=O)N(C)C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004795036	0	36	0.0	-16.43	296.80	2.61	-13.82
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2OCCCC2=C1	REAL250004795037	0	38	0.0	-17.89	297.41	1.62	-16.27
CC(C)S(=O)(=O)N(C)C(=O)CC12CCC(CC1)C2	REAL250004795038	0	41	0.0	-8.93	299.38	5.20	-3.73
CC(C)S(=O)(=O)N(C)C(=O)C1CC=CC2=CC=CC=C21	REAL250004795039	0	39	0.0	-17.86	309.90	6.80	-11.06
CCCOCCCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004795040	0	40	0.0	-10.42	318.51	3.49	-6.93
CC(C)S(=O)(=O)N(C)C(=O)C1=CN2C=NN=C2C=N1	REAL250004795041	0	32	0.0	-17.05	273.66	5.27	-11.78
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=NC=CC=C21	REAL250004795042	0	36	0.0	-16.35	291.60	3.95	-12.40
CC1=CC2=C(OCC2)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004795043	0	39	0.0	-17.99	316.47	5.28	-12.71
CC(C)S(=O)(=O)N(C)C(=O)C1=C2SC=CC2=CN=C1	REAL250004795044	0	33	0.0	-14.14	284.88	3.28	-10.86
CC(C)C(C)C(C)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004795045	0	45	0.0	-8.35	320.96	5.13	-3.22
COC1CC2(C1)CC(C(=O)N(C)S(=O)(=O)C(C)C)C2	REAL250004795046	0	42	0.0	-10.90	327.83	4.01	-6.89
CO[C@@H]1C[C@@]2(C(=O)N(C)S(=O)(=O)C(C)C)C[C@@H]12	REAL250004795047	0	36	0.0	-17.18	291.52	3.43	-13.75
CC(C)S(=O)(=O)N(C)C(=O)C1CCC(C)(C)OC1	REAL250004795048	0	41	0.0	-13.62	305.99	3.67	-9.95
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCNC(=O)C1	REAL250004795049	0	41	0.0	-19.11	313.67	1.71	-17.40
CC(C)S(=O)(=O)N(C)C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004795050	0	37	0.0	-22.43	301.72	5.08	-17.35
CC(C)S(=O)(=O)N(C)C(=O)CC1(C)CCCO1	REAL250004795051	0	38	0.0	-11.34	287.81	3.53	-7.81
COC1=CC=CC(CC(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004795052	0	37	0.0	-15.62	300.75	1.62	-14.00
CC(C)S(=O)(=O)N(C)C(=O)C1C2C3CC1C(=O)C32	REAL250004795053	0	35	0.0	-26.38	284.36	4.84	-21.54
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CN2N=NC=C12	REAL250004795054	0	33	0.0	-14.68	273.72	2.05	-12.63
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2=C1N=CN2C	REAL250004795055	0	41	0.0	-19.63	318.72	6.40	-13.23
CC(C)S(=O)(=O)N(C)C(=O)CC1CC2(CC2)C1	REAL250004795056	0	38	0.0	-9.15	301.61	5.35	-3.80
CC1=NN(C)C(CC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004795057	0	37	0.0	-14.18	304.16	3.01	-11.17
CCC(C)CC(C)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004795058	0	42	0.0	-14.29	316.08	5.75	-8.54
CC(C)N(C)C(=O)CCC(=O)N(C)S(=O)(=O)C(C)C	REAL250004795059	0	43	0.0	-13.19	334.40	3.57	-9.62
CC(C)S(=O)(=O)N(C)C(=O)CC1=CSC(Cl)=C1	REAL250004795060	0	31	0.0	-10.84	287.05	4.43	-6.41
CC(C)S(=O)(=O)N(C)C(=O)CC(C)CC(F)(F)F	REAL250004795061	0	36	0.0	-12.04	291.55	4.25	-7.79
CC(C)S(=O)(=O)N(C)C(=O)C1CC12CC(C)(C)C2	REAL250004795062	0	41	0.0	-9.37	314.14	5.35	-4.02
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC12CCC2	REAL250004795063	0	41	0.0	-9.13	288.33	4.91	-4.22
CC(C)S(=O)(=O)N(C)C(=O)C1=C2OCC(C)C2=CC=C1	REAL250004795064	0	39	0.0	-18.85	309.99	5.20	-13.65
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2CCOCC2=C1	REAL250004795065	0	38	0.0	-14.95	305.46	2.86	-12.09
CC1=NN=C2CC(C(=O)N(C)S(=O)(=O)C(C)C)CN12	REAL250004795066	0	37	0.0	-31.90	300.65	4.96	-26.94
CC(C)S(=O)(=O)N(C)C(=O)CC12CC(C)(C1)OC2	REAL250004795067	0	39	0.0	-11.26	302.51	3.06	-8.20
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2C=CC=CN12	REAL250004795068	0	34	0.0	-16.44	265.85	2.11	-14.33
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004795069	0	44	0.0	-8.74	317.28	5.87	-2.87
CC(C)S(=O)(=O)N(C)C(=O)C1=NC=C2C=CSC2=C1	REAL250004795070	0	33	0.0	-14.85	289.75	5.40	-9.45
CC(C)S(=O)(=O)N(C)C(=O)CCC12CCC(CC1)C2	REAL250004795071	0	44	0.0	-8.58	326.89	6.11	-2.47
CC(C)S(=O)(=O)N(C)C(=O)CC12CC(C1)C(=O)NC2	REAL250004795072	0	39	0.0	-15.38	303.07	1.38	-14.00
CC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)C=C1C#N	REAL250004795073	0	34	0.0	-13.14	283.48	2.93	-10.21
CC(C)S(=O)(=O)N(C)C(=O)C(F)C1CCC1	REAL250004795074	0	34	0.0	-13.15	276.11	4.74	-8.41
CC(C)S(=O)(=O)N(C)C(=O)C(C)C1=CC=C(C#N)C=C1	REAL250004795075	0	38	0.0	-19.99	317.64	6.44	-13.55
CC(C)S(=O)(=O)N(C)C(=O)C(F)C1CCOC1	REAL250004795076	0	35	0.0	-17.02	277.52	2.57	-14.45
CCC1(C)CCC(C(=O)N(C)S(=O)(=O)C(C)C)O1	REAL250004795077	0	41	0.0	-18.47	310.97	4.57	-13.90
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2SN=CC2=C1	REAL250004795078	0	33	0.0	-14.21	281.85	3.92	-10.29
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(CCC2)CO1	REAL250004795079	0	39	0.0	-11.86	292.88	3.97	-7.89
CC(C)S(=O)(=O)N(C)C(=O)CC1CCCCC1(F)F	REAL250004795080	0	40	0.0	-9.39	305.04	4.99	-4.40
CC(C)S(=O)(=O)N(C)C(=O)C1CC2(CC(F)C2)C1	REAL250004795081	0	38	0.0	-16.31	304.55	5.82	-10.49
CC(C)S(=O)(=O)N(C)C(=O)C1=CC2=CN=NN2C=C1	REAL250004795082	0	33	0.0	-15.72	278.36	2.44	-13.28
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2=NC=CC=C21	REAL250004795083	0	40	0.0	-13.13	297.87	4.37	-8.76
CC(C)S(=O)(=O)N(C)C(=O)CSC1=CN(C)N=C1	REAL250004795084	0	35	0.0	-13.04	304.95	3.22	-9.82
CC(C)S(=O)(=O)N(C)C(=O)CC1CC2(CCC2)CO1	REAL250004795085	0	42	0.0	-13.12	322.39	4.61	-8.51
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C(CCF)C=C1	REAL250004795086	0	37	0.0	-15.26	302.87	6.08	-9.18
CC(C)S(=O)(=O)N(C)C(=O)C1CC2=CSC=C2C1	REAL250004795087	0	35	0.0	-10.08	280.50	4.52	-5.56
CC1=CN2C=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CC2=N1	REAL250004795088	0	37	0.0	-15.33	305.30	4.94	-10.39
CC1=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C2C=CNC2=N1	REAL250004795089	0	36	0.0	-16.60	297.84	4.65	-11.95
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(C)(C)CC1	REAL250004795090	0	46	0.0	-14.30	323.24	6.30	-8.00
CC(C)[C@H]1CC[C@@H](C(=O)N(C)S(=O)(=O)C(C)C)CC1	REAL250004795091	0	46	0.0	-14.86	327.50	6.27	-8.59
COC1=CN=NC(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004795092	0	33	0.0	-14.20	278.06	1.75	-12.45
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004795093	0	34	0.0	-9.49	279.69	3.86	-5.63
CC(C)S(=O)(=O)N(C)C(=O)C1CNC(=O)CC1C	REAL250004795094	0	38	0.0	-18.39	299.78	1.58	-16.81
CC(C)S(=O)(=O)N(C)C(=O)C1(F)C(C)(C)C1(C)C	REAL250004795095	0	40	0.0	-7.36	299.16	4.68	-2.68
CC(C)S(=O)(=O)N(C)C(=O)CC1COC(C)(C)C1	REAL250004795096	0	41	0.0	-11.29	315.16	3.34	-7.95
CC(C)S(=O)(=O)N(C)C(=O)CC1CCC(=O)NC1=O	REAL250004795097	0	37	0.0	-21.04	298.10	1.82	-19.22
CC(C)S(=O)(=O)N(C)C(=O)C1CCCCC(=O)C1	REAL250004795098	0	39	0.0	-14.59	293.84	4.37	-10.22
COC1(C#N)CC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004795099	0	36	0.0	-10.14	289.68	1.92	-8.22
CC(C)S(=O)(=O)N(C)C(=O)C1CCC2(CCC2)O1	REAL250004795100	0	39	0.0	-18.97	300.34	4.48	-14.49
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC(C)CC1	REAL250004795101	0	43	0.0	-8.33	311.70	5.47	-2.86
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=C2CCC2=C1	REAL250004795102	0	35	0.0	-13.54	281.22	5.38	-8.16
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004795103	0	31	0.0	-13.04	249.35	3.23	-9.81
CC(C)S(=O)(=O)N(C)C(=O)C(C)N1C=CC(C2CC2)=N1	REAL250004795104	0	41	0.0	-18.56	332.08	5.47	-13.09
CC(C)S(=O)(=O)N(C)C(=O)C1=NC2=NC=CN2C=C1	REAL250004795105	0	33	0.0	-17.76	277.09	6.72	-11.04
COC(=O)C1CCC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004795106	0	40	0.0	-14.34	304.37	4.05	-10.29
CC1=NNC(C(=O)N(C)S(=O)(=O)C(C)C)=C1Cl	REAL250004795107	0	31	0.0	-12.00	275.84	1.62	-10.38
CC1=C(Cl)C(C(=O)N(C)S(=O)(=O)C(C)C)=NN1	REAL250004795107	1	31	0.0	-16.72	273.79	2.76	-13.96
CC(C)S(=O)(=O)N(C)C(=O)CCC(C)(C)C#N	REAL250004795108	0	37	0.0	-14.79	295.04	3.86	-10.93
CC(C)S(=O)(=O)N(C)C(=O)C1=CN(CC(F)F)N=C1	REAL250004795109	0	34	0.0	-15.16	287.35	2.67	-12.49
CC(C)S(=O)(=O)N(C)C(=O)C1CC(C2CCC2)C1	REAL250004795110	0	41	0.0	-9.84	308.39	5.59	-4.25
C#CC1=CC=CC(OCC(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004795111	0	37	0.0	-13.73	317.34	6.02	-7.71
CC(C)S(=O)(=O)N(C)C(=O)C1CCCC2(CCC2)C1	REAL250004795112	0	44	0.0	-14.18	324.34	6.52	-7.66
CC(C)S(=O)(=O)N(C)C(=O)C1=CC=CC2=C1COC2	REAL250004795113	0	36	0.0	-15.90	287.59	3.78	-12.12
CC(C)S(=O)(=O)N(C)C(=O)C1CCSC(C)C1	REAL250004795114	0	38	0.0	-15.18	299.89	5.26	-9.92
CC(C)S(=O)(=O)N(C)C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004795115	0	39	0.0	-16.08	318.17	5.40	-10.68
CC(C)S(=O)(=O)N(C)C(=O)CCC(C)(C)F	REAL250004795116	0	36	0.0	-11.04	286.70	3.98	-7.06
CC(C)S(=O)(=O)N(C)C(=O)CC1=CC=C2OC=NC2=C1	REAL250004795117	0	36	0.0	-14.99	297.51	1.54	-13.45
COC1CC(CCC(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004795118	0	41	0.0	-10.24	324.39	3.70	-6.54
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)N2C=CC=CC2=N1	REAL250004795119	0	37	0.0	-17.39	303.40	4.62	-12.77
CC(C)CC1=NC=CC(C(=O)N(C)S(=O)(=O)C(C)C)=N1	REAL250004795120	0	41	0.0	-16.34	308.94	3.56	-12.78
CCC1=C(C)C(C(=O)N(C)S(=O)(=O)C(C)C)=NO1	REAL250004795121	0	36	0.0	-13.39	296.31	4.89	-8.50
CC(C)S(=O)(=O)N(C)C(=O)CC1=C2NC=CC=C2N=C1	REAL250004795122	0	37	0.0	-27.66	307.61	3.06	-24.60
COCC(C)(O)CC(=O)N(C)S(=O)(=O)C(C)C	REAL250004795123	0	38	0.0	-13.95	298.10	0.41	-13.54
CCC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CS1	REAL250004795124	0	34	0.0	-9.71	283.41	4.38	-5.33
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004795125	0	40	1.0	-38.72	297.81	4.02	-34.70
CCCCN1C=C(C(=O)N(C)S(=O)(=O)C(C)C)N=N1	REAL250004795126	0	39	0.0	-15.20	322.31	4.14	-11.06
COC(=O)[C@@H]1[C@H](C(=O)N(C)S(=O)(=O)C(C)C)C1(C)C	REAL250004795127	0	40	0.0	-14.37	313.97	4.57	-9.80
CCCC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NN1C	REAL250004795128	0	40	0.0	-15.14	326.89	5.24	-9.90
CCCC1=NN(C)C(C(=O)N(C)S(=O)(=O)C(C)C)=C1	REAL250004795129	0	40	0.0	-13.77	325.76	3.94	-9.83
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004795130	0	46	1.0	-39.85	328.38	5.73	-34.12
CC(C)CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=NO1	REAL250004795131	0	39	0.0	-12.42	315.78	5.42	-7.00
CC1=C(C2CC2)ON=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004795132	0	37	0.0	-12.52	305.15	5.51	-7.01
CC1=[NH+]C=C2C=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CN21	REAL250004795133	0	38	1.0	-44.30	308.04	6.39	-37.91
CC1=NC=C2C=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CN21	REAL250004795133	1	37	0.0	-17.13	304.88	5.94	-11.19
CC(C)S(=O)(=O)N(C)C(=O)C1=CN=C2COCCC2=C1	REAL250004795134	0	38	0.0	-16.29	306.18	2.98	-13.31
CC(C)S(=O)(=O)N(C)C(=O)C(F)C1CCOCC1	REAL250004795135	0	38	0.0	-18.87	295.24	3.43	-15.44
CC(C)S(=O)(=O)N(C)C(=O)C1CC(=O)NC1(C)C	REAL250004795136	0	38	0.0	-13.59	292.98	0.66	-12.93
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004795137	0	36	0.0	-12.82	274.23	0.55	-12.27
CC1=C(C(N)=O)C=CC=C1C(=O)N(C)S(=O)(=O)C(C)C	REAL250004795138	0	38	0.0	-14.71	304.77	1.59	-13.12
CC(C)S(=O)(=O)N(C)C(=O)CC1CC(C)OC1C	REAL250004795139	0	41	0.0	-9.06	306.35	3.03	-6.03
CC(C)S(=O)(=O)N(C)C(=O)C1=COC(Cl)=C1	REAL250004795140	0	28	0.0	-16.89	251.66	3.25	-13.64
CC(C)S(=O)(=O)N(C)C(=O)C1=C2C=CC=CC2=NS1	REAL250004795141	0	33	0.0	-17.17	283.98	4.48	-12.69
CC1=C(C(=O)N(C)S(=O)(=O)C(C)C)SC(F)=C1	REAL250004795142	0	31	0.0	-12.80	268.12	4.24	-8.56
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004795143	0	37	0.0	-20.64	293.30	5.33	-15.31
CC(C)S(=O)(=O)N(C)C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004795144	0	36	0.0	-16.43	296.80	2.61	-13.82
CC(C)S(=O)(=O)N(C)C(=O)C1=CC(C2CC2)=CC=N1	REAL250004795145	0	37	0.0	-13.70	300.10	5.89	-7.81
COC1=NC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(C)=N1	REAL250004795146	0	36	0.0	-13.54	299.41	-0.72	-14.26
CC(C)S(=O)(=O)N(C)C(=O)C(C)CC1=CC=NC=C1	REAL250004795147	0	39	0.0	-15.82	310.64	4.88	-10.94
CC(C)S(=O)(=O)N(C)C(=O)C1C2C3CC1CC32	REAL250004795148	0	36	0.0	-15.11	271.89	5.26	-9.85
CC(C)S(=O)(=O)N(C)C(=O)C1CC(N2C=CN=C2)C1	REAL250004795149	0	38	0.0	-13.07	301.82	5.17	-7.90
CC(C)S(=O)(=O)N(C)C(=O)C1CCCN2C=NN=C12	REAL250004795150	0	37	0.0	-16.69	290.82	5.51	-11.18
CC1=CC(C(=O)N(C)S(=O)(=O)C(C)C)=CN1C	REAL250004795151	0	35	0.0	-15.34	285.55	4.40	-10.94
CCC1=CC=C(C(=O)N(C)S(=O)(=O)C(C)C)C(F)=C1	REAL250004795152	0	37	0.0	-9.85	301.65	5.42	-4.43
CCOC1=C(C(=O)N(C)S(=O)(=O)C(C)C)C=CS1	REAL250004795153	0	35	0.0	-18.08	299.81	4.60	-13.48
CC[N@@H+]1CCCC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004795154	0	43	1.0	-42.19	312.18	5.69	-36.50
CC[N@H+]1CCCC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004795154	1	43	1.0	-47.51	317.35	5.64	-41.87
CC(C)S(=O)(=O)N(C)C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004795155	0	38	0.0	-9.49	308.21	6.17	-3.32
CCC(=CC1=CC=CC=C1)C(=O)N(C)S(=O)(=O)C(C)C	REAL250004795156	0	41	0.0	-15.61	313.56	6.81	-8.80
CCC[N@@H+]1CCCC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004795157	0	46	1.0	-49.42	341.36	6.34	-43.08
CCC[N@H+]1CCCC(C(=O)N(C)S(=O)(=O)C(C)C)C1	REAL250004795157	1	46	1.0	-43.65	334.18	6.39	-37.26
CC(C)S(=O)(=O)N(C)C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004795158	0	37	0.0	-23.39	301.08	6.53	-16.86
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)C=N1	REAL250004795159	0	35	-1.0	-49.38	304.21	-0.44	-49.82
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CCCCC2)C=N1	REAL250004795160	0	40	-1.0	-49.07	330.83	2.70	-46.37
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)C=N1	REAL250004795161	0	38	-1.0	-51.05	316.87	2.27	-48.78
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)C=N1	REAL250004795162	0	31	-1.0	-47.34	295.02	1.90	-45.44
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C=N1	REAL250004795163	0	30	-1.0	-50.19	283.59	0.06	-50.13
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)C=N1	REAL250004795164	0	31	-1.0	-48.41	301.22	1.53	-46.88
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=N1	REAL250004795165	0	28	-1.0	-52.65	271.04	-0.28	-52.93
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=CS2)C=N1	REAL250004795166	0	31	-1.0	-51.03	296.71	1.44	-49.59
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)S2)C=N1	REAL250004795167	0	31	-1.0	-52.10	301.61	1.55	-50.55
CCN1C=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)C=N1	REAL250004795168	0	32	-1.0	-52.42	303.56	1.11	-51.31
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)C=N1	REAL250004795169	0	31	-1.0	-56.85	293.17	1.91	-54.94
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C=N1	REAL250004795170	0	31	-1.0	-53.03	288.62	1.83	-51.20
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=N1	REAL250004795171	0	33	-1.0	-47.92	289.21	0.81	-47.11
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)C=N1	REAL250004795172	0	37	-1.0	-49.77	313.16	1.98	-47.79
CCCCCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795173	0	36	-1.0	-48.15	315.48	1.76	-46.39
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)C=N1	REAL250004795174	0	28	-1.0	-52.01	279.78	0.68	-51.33
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)C=N1	REAL250004795175	0	31	-1.0	-51.76	289.36	0.53	-51.23
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)C=N1	REAL250004795176	0	35	-1.0	-50.18	306.35	1.97	-48.21
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=N1	REAL250004795177	0	28	-1.0	-52.83	271.35	-0.28	-53.11
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=N1	REAL250004795178	0	31	-1.0	-49.60	277.71	0.72	-48.88
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=N1	REAL250004795179	0	34	-1.0	-49.63	294.05	1.31	-48.32
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)C=N1	REAL250004795180	0	34	-1.0	-52.13	304.67	2.50	-49.63
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC2CCCC2)C=N1	REAL250004795181	0	40	-1.0	-48.26	337.59	2.84	-45.42
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)C=N1	REAL250004795182	0	31	-1.0	-50.92	295.03	1.90	-49.02
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C=N1	REAL250004795183	0	28	-1.0	-51.23	279.81	0.76	-50.47
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=N1	REAL250004795184	0	36	-1.0	-46.84	304.18	1.32	-45.52
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=C2)C=N1	REAL250004795185	0	34	-1.0	-52.56	308.56	-0.01	-52.57
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=N2)C=N1	REAL250004795186	0	33	-1.0	-56.78	306.06	0.54	-56.24
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2)C=N1	REAL250004795187	0	34	-1.0	-53.71	310.02	2.50	-51.21
CCOCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795188	0	31	-1.0	-50.67	285.56	-0.22	-50.89
CCN1C=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C=N1	REAL250004795189	0	31	-1.0	-50.36	280.31	0.74	-49.62
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C=N1	REAL250004795190	0	36	-1.0	-48.40	311.55	1.50	-46.90
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)C=N1	REAL250004795191	0	31	-1.0	-51.94	293.03	-0.50	-52.44
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C=N1	REAL250004795192	0	35	-1.0	-49.16	304.98	1.87	-47.29
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=C2)C=N1	REAL250004795193	0	34	-1.0	-52.16	311.26	1.35	-50.81
CCN1C=C(S(=O)(=O)[N-]C(=O)CSCC#N)C=N1	REAL250004795194	0	29	-1.0	-51.30	294.87	0.50	-50.80
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)C=N1	REAL250004795195	0	32	-1.0	-53.04	292.69	1.67	-51.37
CCN1C=C(S(=O)(=O)[N-]C(=O)CNC(=O)OC)C=N1	REAL250004795196	0	32	-1.0	-45.12	300.48	-3.47	-48.59
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)SC)C=N1	REAL250004795197	0	31	-1.0	-50.46	292.60	0.45	-50.01
CCSCCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795198	0	34	-1.0	-46.31	317.18	1.56	-44.75
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(CC)N=C2)O1	REAL250004795199	0	34	-1.0	-53.15	314.44	1.33	-51.82
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN(CC)N=C2)=C1	REAL250004795200	0	34	-1.0	-46.87	313.13	-0.57	-47.44
CCN1C=C(S(=O)(=O)[N-]C(=O)C2COCCO2)C=N1	REAL250004795201	0	33	-1.0	-49.86	296.11	-1.19	-51.05
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)C=N1	REAL250004795202	0	33	-1.0	-46.78	305.10	1.12	-45.66
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCOC)C=N1	REAL250004795203	0	34	-1.0	-49.78	306.16	-0.73	-50.51
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795204	0	34	-1.0	-51.29	305.78	0.47	-50.82
CCOCCCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795205	0	37	-1.0	-49.81	328.01	0.24	-49.57
CCN1C=C(S(=O)(=O)[N-]C(=O)CCOC(C)C)C=N1	REAL250004795206	0	37	-1.0	-46.78	326.78	0.22	-46.56
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)C=N1	REAL250004795207	0	32	-1.0	-57.48	293.97	0.29	-57.19
CCN1C=C(S(=O)(=O)[N-]C(=O)COCC2CC2)C=N1	REAL250004795208	0	35	-1.0	-51.06	317.23	1.36	-49.70
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)C=N1	REAL250004795209	0	34	-1.0	-53.11	310.02	2.51	-50.60
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)C=N1	REAL250004795210	0	37	-1.0	-49.09	314.18	2.07	-47.02
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)C=N1	REAL250004795211	0	31	-1.0	-48.02	300.98	1.36	-46.66
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=N1	REAL250004795212	0	31	-1.0	-50.20	282.87	0.89	-49.31
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795213	0	36	-1.0	-48.24	305.79	1.97	-46.27
CCCCCCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795214	0	39	-1.0	-48.05	336.98	2.54	-45.51
CCN1C=C(S(=O)(=O)[N-]C(=O)CCNC(C)=O)C=N1	REAL250004795215	0	34	-1.0	-55.40	311.77	-2.24	-57.64
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)C=N1	REAL250004795216	0	35	-1.0	-54.06	307.08	0.51	-53.55
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795217	0	35	-1.0	-48.38	317.07	0.12	-48.26
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)C=N1	REAL250004795218	0	32	-1.0	-44.63	294.99	0.48	-44.15
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)NC(C)=O)C=N1	REAL250004795219	0	34	-1.0	-47.59	310.20	-2.05	-49.64
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)O2)C=N1	REAL250004795220	0	31	-1.0	-53.29	292.95	0.55	-52.74
C=CCSCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795221	0	32	-1.0	-49.33	308.32	1.32	-48.01
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)C=N1	REAL250004795222	0	31	-1.0	-52.97	288.93	0.41	-52.56
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N2C)C=N1	REAL250004795223	0	35	-1.0	-53.49	312.00	2.15	-51.34
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)C=N1	REAL250004795224	0	34	-1.0	-48.63	313.15	1.34	-47.29
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)ON=C2C)C=N1	REAL250004795225	0	33	-1.0	-47.87	309.72	0.57	-47.30
CCN1C=C(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)C=N1	REAL250004795226	0	34	-1.0	-48.46	313.39	0.39	-48.07
CCN1C=C(S(=O)(=O)[N-]C(=O)CN(C)C(C)=O)C=N1	REAL250004795227	0	34	-1.0	-57.88	307.25	-0.55	-58.43
CCN1C=C(S(=O)(=O)[N-]C(=O)CSC(C)C)C=N1	REAL250004795228	0	34	-1.0	-49.73	313.78	1.39	-48.34
CCN1C=C(S(=O)(=O)[N-]C(=O)CSC)C=N1	REAL250004795229	0	28	-1.0	-49.27	274.05	-0.13	-49.40
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795230	0	33	-1.0	-48.84	289.66	0.74	-48.10
CCN1C=C(S(=O)(=O)[N-]C(=O)CCSC)C=N1	REAL250004795231	0	31	-1.0	-46.31	295.72	0.67	-45.64
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=N1	REAL250004795232	0	33	-1.0	-49.11	291.42	0.63	-48.48
CCCCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795233	0	33	-1.0	-48.25	293.98	0.98	-47.27
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=N1	REAL250004795234	0	31	-1.0	-48.65	281.92	0.98	-47.67
CCCSCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795235	0	34	-1.0	-49.13	317.01	1.56	-47.57
CCN1C=C(S(=O)(=O)[N-]C(=O)C=C(C)C2CC2)C=N1	REAL250004795236	0	35	-1.0	-50.45	308.58	2.18	-48.27
CCN1C=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C=N1	REAL250004795237	0	35	-1.0	-52.02	306.42	2.04	-49.98
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=N1	REAL250004795238	0	31	-1.0	-50.84	283.93	-0.47	-51.31
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=NN2C)C=N1	REAL250004795239	0	34	-1.0	-48.23	309.49	0.56	-47.67
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795240	0	37	-1.0	-51.68	322.26	1.14	-50.54
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795241	0	37	-1.0	-49.88	323.65	2.29	-47.59
CCN1C=C(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)C=N1	REAL250004795242	0	30	-1.0	-62.92	292.51	-3.52	-66.44
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=N1	REAL250004795243	0	31	-1.0	-50.84	283.93	-0.47	-51.31
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)C=N1	REAL250004795244	0	37	-1.0	-48.06	318.87	2.26	-45.80
CCN1C=C(S(=O)(=O)[N-]C(=O)COC(C)C)C=N1	REAL250004795245	0	34	-1.0	-50.98	305.83	0.52	-50.46
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795246	0	35	-1.0	-50.22	319.87	1.15	-49.07
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C=N1	REAL250004795247	0	32	-1.0	-46.00	291.52	-2.99	-48.99
CCCOCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795248	0	34	-1.0	-50.57	307.06	0.58	-49.99
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCCOC)C=N1	REAL250004795249	0	37	-1.0	-47.83	327.65	0.05	-47.78
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795250	0	34	-1.0	-51.12	300.59	0.20	-50.92
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)C=N1	REAL250004795251	0	31	-1.0	-47.43	287.55	-0.02	-47.45
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)C=N1	REAL250004795252	0	34	-1.0	-51.93	313.81	0.21	-51.72
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC)C=N1	REAL250004795253	0	36	-1.0	-49.84	305.64	1.12	-48.72
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCCCCC2)C=N1	REAL250004795254	0	40	-1.0	-49.70	324.30	2.46	-47.24
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)OC)C=N1	REAL250004795255	0	34	-1.0	-49.97	303.80	0.06	-49.91
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795256	0	39	-1.0	-47.95	328.94	2.23	-45.72
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)C=N1	REAL250004795257	0	35	-1.0	-47.65	304.16	-0.42	-48.07
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)C=N1	REAL250004795258	0	27	-1.0	-55.16	274.33	-1.37	-56.53
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795259	0	34	-1.0	-51.27	302.00	1.63	-49.64
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)C=N1	REAL250004795260	0	30	-1.0	-53.89	283.86	-2.94	-56.83
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)C=N1	REAL250004795261	0	37	-1.0	-50.57	313.37	1.83	-48.74
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=N1	REAL250004795262	0	27	-1.0	-53.82	265.87	-3.76	-57.58
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)C=N1	REAL250004795263	0	38	-1.0	-49.54	326.88	2.63	-46.91
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)COC)C=N1	REAL250004795264	0	34	-1.0	-46.66	304.36	-0.80	-47.46
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795265	0	32	-1.0	-50.85	298.46	0.36	-50.49
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C)C=N1	REAL250004795266	0	34	-1.0	-52.73	311.17	0.11	-52.62
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN(CC)N=C2)C=N1	REAL250004795267	0	34	-1.0	-51.92	314.54	0.38	-51.54
CCCCOCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795268	0	37	-1.0	-50.43	328.56	1.36	-49.07
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)CSC)C=N1	REAL250004795269	0	34	-1.0	-46.68	314.13	1.23	-45.45
C=CCCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795270	0	31	-1.0	-47.85	285.29	0.76	-47.09
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)C=N1	REAL250004795271	0	40	-1.0	-50.11	327.48	2.41	-47.70
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=N1	REAL250004795272	0	34	-1.0	-48.27	304.10	1.77	-46.50
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C=N1	REAL250004795273	0	36	-1.0	-48.31	305.55	1.29	-47.02
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)C=N1	REAL250004795274	0	39	-1.0	-47.53	317.46	1.66	-45.87
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)OC)C=N1	REAL250004795275	0	34	-1.0	-52.11	297.44	-0.04	-52.15
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)C=N1	REAL250004795276	0	36	-1.0	-46.89	304.64	-0.24	-47.13
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795277	0	36	-1.0	-49.07	311.15	1.49	-47.58
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=N2)C=N1	REAL250004795278	0	33	-1.0	-55.13	303.64	-1.50	-56.63
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)C=N1	REAL250004795279	0	39	-1.0	-48.57	327.71	1.89	-46.68
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=N1	REAL250004795280	0	32	-1.0	-49.04	286.52	1.21	-47.83
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(CC)N=C2)N=CO1	REAL250004795281	0	33	-1.0	-54.34	305.35	-2.15	-56.49
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)C=N1	REAL250004795282	0	35	-1.0	-48.66	305.20	-0.52	-49.18
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)C=N1	REAL250004795283	0	40	-1.0	-50.16	327.47	2.43	-47.73
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)C=N1	REAL250004795284	0	34	-1.0	-51.78	311.83	1.61	-50.17
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=N1	REAL250004795285	0	34	-1.0	-49.00	298.89	1.50	-47.50
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)CC)C=N1	REAL250004795286	0	39	-1.0	-47.04	318.40	1.81	-45.23
CCC=CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795287	0	31	-1.0	-50.46	285.66	0.80	-49.66
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)C=N1	REAL250004795288	0	33	-1.0	-49.64	299.82	0.73	-48.91
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)C=N1	REAL250004795289	0	40	-1.0	-49.83	331.20	2.56	-47.27
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(CC)CC2)C=N1	REAL250004795290	0	34	-1.0	-51.28	304.04	1.41	-49.87
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2C)C=N1	REAL250004795291	0	31	-1.0	-51.21	296.67	1.37	-49.84
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C)O2)C=N1	REAL250004795292	0	34	-1.0	-53.87	310.85	1.23	-52.64
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)C=N1	REAL250004795293	0	37	-1.0	-48.48	320.71	2.28	-46.20
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=N1	REAL250004795294	0	30	-1.0	-50.56	278.74	-0.70	-51.26
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)C=N1	REAL250004795295	0	30	-1.0	-43.50	290.61	0.60	-42.90
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=N1	REAL250004795296	0	34	-1.0	-49.42	300.83	1.53	-47.89
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)C=N1	REAL250004795297	0	34	-1.0	-49.35	313.13	1.18	-48.17
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)C=N1	REAL250004795298	0	33	-1.0	-55.48	300.49	0.61	-54.87
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(CC)CCC2)C=N1	REAL250004795299	0	37	-1.0	-51.41	314.72	1.73	-49.68
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)C=N1	REAL250004795300	0	40	-1.0	-50.57	333.53	2.55	-48.02
CCOCCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795301	0	34	-1.0	-46.51	306.51	-0.53	-47.04
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=N1	REAL250004795302	0	34	-1.0	-50.48	296.24	1.26	-49.22
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795303	0	34	-1.0	-48.13	306.79	1.54	-46.59
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)C=N1	REAL250004795304	0	38	-1.0	-51.03	323.99	2.74	-48.29
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)C=N1	REAL250004795305	0	31	-1.0	-44.36	290.97	0.89	-43.47
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN(CC)N=C2)CC1	REAL250004795306	0	37	-1.0	-51.75	325.40	2.17	-49.58
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=N1	REAL250004795307	0	32	-1.0	-52.07	289.02	1.32	-50.75
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)C=N1	REAL250004795308	0	32	-1.0	-57.83	297.79	1.34	-56.49
CCN1C=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=N1	REAL250004795309	0	32	-1.0	-51.96	290.16	1.44	-50.52
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)C=N1	REAL250004795310	0	35	-1.0	-52.30	305.69	-0.41	-52.71
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(CC)COC2)C=N1	REAL250004795311	0	35	-1.0	-50.74	305.28	-0.66	-51.40
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)COC)C=N1	REAL250004795312	0	37	-1.0	-49.09	322.15	-0.08	-49.17
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)C=N1	REAL250004795313	0	33	-1.0	-49.68	305.83	0.63	-49.05
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)C=N1	REAL250004795314	0	33	-1.0	-49.51	299.88	0.69	-48.82
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC2(C)CC)C=N1	REAL250004795315	0	37	-1.0	-49.87	315.17	2.08	-47.79
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795316	0	31	-1.0	-51.45	281.42	0.80	-50.65
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C=N1	REAL250004795317	0	35	-1.0	-50.93	308.81	2.16	-48.77
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795318	0	39	-1.0	-48.70	321.57	1.98	-46.72
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)C=N1	REAL250004795319	0	30	-1.0	-45.74	290.01	0.10	-45.64
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN(CC)N=C2)CCC1	REAL250004795320	0	40	-1.0	-52.20	338.61	2.56	-49.64
CCC(=CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1)CC	REAL250004795321	0	37	-1.0	-49.88	320.75	2.23	-47.65
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CC(C)=C2)C=N1	REAL250004795322	0	33	-1.0	-50.56	305.04	0.68	-49.88
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)C=N1	REAL250004795323	0	40	-1.0	-48.77	334.61	2.71	-46.06
CCN1C=C(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)C=N1	REAL250004795324	0	38	-1.0	-51.25	326.30	2.68	-48.57
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)C=N1	REAL250004795325	0	37	-1.0	-51.30	315.25	1.89	-49.41
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCSC2)C=N1	REAL250004795326	0	32	-1.0	-45.13	295.76	1.01	-44.12
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)C=N1	REAL250004795327	0	33	-1.0	-52.65	306.39	0.63	-52.02
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)C=N1	REAL250004795327	1	33	-1.0	-54.02	307.01	0.24	-53.78
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=N1	REAL250004795328	0	34	-1.0	-49.58	297.45	1.32	-48.26
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=N1	REAL250004795329	0	31	-1.0	-50.31	281.20	0.89	-49.42
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)O2)C=N1	REAL250004795330	0	34	-1.0	-54.21	312.57	1.16	-53.05
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795331	0	38	-1.0	-48.01	332.02	3.07	-44.94
CCN1C=C(S(=O)(=O)[N-]C(=O)C=CSC)C=N1	REAL250004795332	0	29	-1.0	-49.52	286.64	0.35	-49.17
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(CC)CCCC2)C=N1	REAL250004795333	0	40	-1.0	-49.65	326.14	3.03	-46.62
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)C=N1	REAL250004795334	0	38	-1.0	-48.43	329.14	3.46	-44.97
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=N1	REAL250004795335	0	34	-1.0	-49.71	298.11	1.43	-48.28
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)C=N1	REAL250004795336	0	33	-1.0	-55.93	305.90	0.57	-55.36
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)O2)C=N1	REAL250004795337	0	34	-1.0	-51.45	313.66	1.38	-50.07
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)COC)C=N1	REAL250004795338	0	37	-1.0	-47.12	323.02	-0.17	-47.29
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C=N1	REAL250004795339	0	31	-1.0	-50.47	291.75	0.55	-49.92
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)SC)C=N1	REAL250004795340	0	34	-1.0	-50.30	311.54	1.24	-49.06
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795341	0	34	-1.0	-46.84	312.88	1.30	-45.54
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)C=N1	REAL250004795342	0	35	-1.0	-52.43	305.23	0.82	-51.61
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)C=N1	REAL250004795343	0	35	-1.0	-51.67	305.29	1.99	-49.68
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795344	0	37	-1.0	-51.28	326.60	1.32	-49.96
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=N1	REAL250004795345	0	34	-1.0	-49.72	298.11	1.43	-48.29
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)C=N1	REAL250004795346	0	38	-1.0	-51.88	319.49	2.23	-49.65
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=N1	REAL250004795347	0	32	-1.0	-46.14	288.13	-1.45	-47.59
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)C=N1	REAL250004795348	0	37	-1.0	-50.36	314.99	1.91	-48.45
CCN1C=C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)C=N1	REAL250004795349	0	37	-1.0	-51.48	319.86	0.91	-50.57
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795350	0	35	-1.0	-48.26	321.26	2.28	-45.98
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(COC)CC2)C=N1	REAL250004795351	0	35	-1.0	-53.39	312.06	0.65	-52.74
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)C=N1	REAL250004795352	0	30	-1.0	-49.89	283.71	-2.96	-52.85
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C)O2)C=N1	REAL250004795353	0	33	-1.0	-50.73	305.71	-2.22	-52.95
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)=C2CCCC2)C=N1	REAL250004795354	0	38	-1.0	-52.82	323.47	2.78	-50.04
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795355	0	33	-1.0	-47.33	312.30	0.02	-47.31
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)C=N1	REAL250004795356	0	37	-1.0	-49.71	315.58	1.93	-47.78
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)C=N1	REAL250004795357	0	31	-1.0	-48.47	296.03	0.44	-48.03
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C=N1	REAL250004795358	0	29	-1.0	-45.27	278.53	-0.16	-45.43
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(CC)CC)C=N1	REAL250004795359	0	39	-1.0	-50.62	321.57	1.59	-49.03
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)C=N1	REAL250004795360	0	36	-1.0	-52.44	317.47	0.03	-52.41
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C=N1	REAL250004795361	0	33	-1.0	-51.02	295.69	-0.37	-51.39
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795362	0	35	-1.0	-50.66	321.59	2.46	-48.20
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)C=N1	REAL250004795363	0	35	-1.0	-47.05	304.50	-0.78	-47.83
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C=N1	REAL250004795364	0	35	-1.0	-49.78	304.61	1.87	-47.91
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(OC)CCC2)C=N1	REAL250004795365	0	35	-1.0	-49.69	305.59	-0.34	-50.03
CCN1C=C(S(=O)(=O)[N-]C(=O)CNC(C)=O)C=N1	REAL250004795366	0	31	-1.0	-46.77	289.64	-2.87	-49.64
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795367	0	38	-1.0	-49.77	342.76	3.06	-46.71
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)C=N1	REAL250004795368	0	40	-1.0	-49.83	335.22	2.47	-47.36
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)OC)C=N1	REAL250004795369	0	37	-1.0	-49.66	325.70	0.05	-49.61
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795370	0	39	-1.0	-48.82	323.73	1.92	-46.90
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN(CC)N=C2)CCC1	REAL250004795371	0	38	-1.0	-50.38	328.34	2.37	-48.01
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795372	0	32	-1.0	-49.74	299.76	1.50	-48.24
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=N1	REAL250004795373	0	34	-1.0	-48.42	301.92	1.47	-46.95
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795374	0	36	-1.0	-48.15	307.44	1.47	-46.68
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)C=N1	REAL250004795375	0	40	-1.0	-50.41	326.51	2.31	-48.10
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004795376	0	31	-1.0	-50.20	282.88	0.89	-49.31
CCN1C=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)C=N1	REAL250004795377	0	33	-1.0	-52.81	306.05	0.83	-51.98
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=COC(C)=C2)C=N1	REAL250004795378	0	31	-1.0	-52.91	293.26	0.55	-52.36
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C=N1	REAL250004795379	0	31	-1.0	-55.82	290.06	-1.13	-56.95
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)C=N1	REAL250004795380	0	40	-1.0	-49.79	327.00	2.34	-47.45
CCN1C=C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)C=N1	REAL250004795381	0	35	-1.0	-46.66	305.90	-0.48	-47.14
CCN1C=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)C=N1	REAL250004795382	0	33	-1.0	-48.32	298.25	0.74	-47.58
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC)C=N1	REAL250004795383	0	34	-1.0	-47.56	309.36	0.83	-46.73
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)C=N1	REAL250004795384	0	38	-1.0	-52.40	319.60	2.63	-49.77
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C=N1	REAL250004795385	0	31	-1.0	-49.97	291.73	0.38	-49.59
CCN1C=C(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)C=N1	REAL250004795386	0	33	-1.0	-48.36	307.19	-0.83	-49.19
CCN1C=C(S(=O)(=O)[N-]C(=O)C(OC)C(C)C)C=N1	REAL250004795387	0	37	-1.0	-50.56	322.80	0.90	-49.66
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)C=N1	REAL250004795388	0	40	-1.0	-50.77	329.71	2.32	-48.45
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)C=N1	REAL250004795389	0	34	-1.0	-48.31	301.45	1.34	-46.97
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CN(CC)N=C2)=CO1	REAL250004795390	0	33	-1.0	-53.71	309.34	-2.26	-55.97
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=N1	REAL250004795391	0	31	-1.0	-50.18	282.88	0.89	-49.29
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)C=N1	REAL250004795392	0	38	-1.0	-50.66	323.13	2.60	-48.06
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCC(C)=O)C=N1	REAL250004795393	0	35	-1.0	-57.14	317.18	0.90	-56.24
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CCCC2C)C=N1	REAL250004795394	0	40	-1.0	-49.36	328.47	2.46	-46.90
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C=N1	REAL250004795395	0	29	-1.0	-50.17	279.46	-0.26	-50.43
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)C=N1	REAL250004795396	0	34	-1.0	-46.98	301.40	1.40	-45.58
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C=N1	REAL250004795397	0	31	-1.0	-48.00	284.17	0.76	-47.24
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)C=N1	REAL250004795398	0	31	-1.0	-49.42	294.13	1.11	-48.31
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795399	0	39	-1.0	-48.94	332.65	2.27	-46.67
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)C=N1	REAL250004795400	0	30	-1.0	-43.71	282.57	-1.43	-45.14
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)OC)C=N1	REAL250004795401	0	37	-1.0	-51.18	313.54	0.71	-50.47
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)C=N1	REAL250004795402	0	27	-1.0	-51.54	275.06	-1.24	-52.78
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C=N1	REAL250004795403	0	34	-1.0	-41.20	303.46	0.94	-40.26
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(CC)OC)C=N1	REAL250004795404	0	37	-1.0	-52.69	315.97	0.62	-52.07
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(CC)N=C2)C=CO1	REAL250004795405	0	34	-1.0	-52.25	310.84	1.30	-50.95
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)C=N1	REAL250004795406	0	35	-1.0	-58.18	312.98	1.80	-56.38
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(F)F)C=N1	REAL250004795407	0	30	-1.0	-47.29	285.14	0.47	-46.82
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795408	0	34	-1.0	-51.70	302.39	1.49	-50.21
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)C=N1	REAL250004795409	0	33	-1.0	-51.26	298.11	-1.06	-52.32
CCN1C=C(S(=O)(=O)[N-]C(=O)C(OC)C2CC2)C=N1	REAL250004795410	0	35	-1.0	-51.05	316.10	1.07	-49.98
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)C=N1	REAL250004795411	0	33	-1.0	-49.23	305.39	0.66	-48.57
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)C=N1	REAL250004795412	0	33	-1.0	-45.70	301.04	0.83	-44.87
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)C=N1	REAL250004795413	0	35	-1.0	-48.81	305.50	-0.43	-49.24
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(SC)CC2)C=N1	REAL250004795414	0	32	-1.0	-49.68	305.44	1.39	-48.29
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795415	0	39	-1.0	-48.31	329.78	2.15	-46.16
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)C=N1	REAL250004795416	0	37	-1.0	-49.95	318.00	1.82	-48.13
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CSC(C)=C2)C=N1	REAL250004795417	0	31	-1.0	-52.65	301.64	1.49	-51.16
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)C(C)=CO2)C=N1	REAL250004795418	0	34	-1.0	-53.30	310.31	1.08	-52.22
CCN1C=C(S(=O)(=O)[N-]C(=O)COC(F)F)C=N1	REAL250004795419	0	28	-1.0	-48.86	275.30	-0.82	-49.68
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)C=N1	REAL250004795420	0	30	-1.0	-51.31	287.36	-2.15	-53.46
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2C)C=N1	REAL250004795421	0	34	-1.0	-54.47	314.90	1.14	-53.33
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)C=N1	REAL250004795422	0	38	-1.0	-49.50	321.38	2.23	-47.27
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)SC=C2)C=N1	REAL250004795423	0	31	-1.0	-51.01	296.73	1.46	-49.55
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)C=N1	REAL250004795424	0	38	-1.0	-48.85	322.59	2.75	-46.10
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795425	0	34	-1.0	-50.38	304.29	1.66	-48.72
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C=N1	REAL250004795426	0	28	-1.0	-48.37	274.50	0.37	-48.00
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)C=N1	REAL250004795427	0	40	-1.0	-50.82	330.04	2.33	-48.49
CCN1C=C(S(=O)(=O)[N-]C(=O)CSC(F)F)C=N1	REAL250004795428	0	28	-1.0	-47.40	287.20	0.27	-47.13
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)C=N1	REAL250004795429	0	40	-1.0	-50.54	343.20	2.95	-47.59
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795430	0	36	-1.0	-50.45	318.47	0.05	-50.40
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCC(C)C)C=N1	REAL250004795431	0	39	-1.0	-48.36	333.05	2.27	-46.09
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)C=N1	REAL250004795432	0	27	-1.0	-53.46	273.60	-0.83	-54.29
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795433	0	40	-1.0	-50.82	335.83	2.62	-48.20
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795434	0	33	-1.0	-53.17	311.57	1.02	-52.15
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795435	0	34	-1.0	-50.05	302.15	1.51	-48.54
CCN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)C=N1	REAL250004795436	0	36	-1.0	-51.16	320.65	0.12	-51.04
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)C=N1	REAL250004795437	0	40	-1.0	-50.70	327.80	2.67	-48.03
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795438	0	34	-1.0	-48.81	300.17	1.03	-47.78
CCN1C=C(S(=O)(=O)[N-]C(=O)CSC2CC2)C=N1	REAL250004795439	0	32	-1.0	-49.45	306.10	1.58	-47.87
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C=N1	REAL250004795440	0	35	-1.0	-50.65	315.17	2.48	-48.17
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NN(CC)N=C2)C=N1	REAL250004795441	0	33	-1.0	-51.45	309.17	-1.31	-52.76
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795442	0	37	-1.0	-49.49	320.57	1.72	-47.77
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795443	0	34	-1.0	-49.68	298.81	1.66	-48.02
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)C=N1	REAL250004795444	0	33	-1.0	-53.73	299.08	0.88	-52.85
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2CC)C=N1	REAL250004795445	0	33	-1.0	-43.85	304.38	-0.57	-44.42
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=N1	REAL250004795446	0	31	-1.0	-51.87	293.35	0.72	-51.15
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)C=N1	REAL250004795447	0	32	-1.0	-56.07	298.99	1.06	-55.01
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CS2)C=N1	REAL250004795448	0	31	-1.0	-51.49	301.44	1.42	-50.07
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795449	0	37	-1.0	-51.21	322.10	0.97	-50.24
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)C=N1	REAL250004795450	0	31	-1.0	-59.45	292.47	-0.52	-59.97
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795451	0	37	-1.0	-50.24	325.78	2.43	-47.81
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)C=N1	REAL250004795452	0	27	-1.0	-49.59	274.76	-1.11	-50.70
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=N2)C=N1	REAL250004795453	0	33	-1.0	-54.39	305.85	-2.20	-56.59
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)C=N1	REAL250004795454	0	37	-1.0	-48.33	325.60	2.55	-45.78
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)C=N1	REAL250004795455	0	40	-1.0	-46.81	327.87	2.58	-44.23
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=N1	REAL250004795456	0	34	-1.0	-48.82	301.26	1.61	-47.21
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)C=N1	REAL250004795457	0	30	-1.0	-54.30	287.98	-2.00	-56.30
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)C=N1	REAL250004795458	0	31	-1.0	-51.21	287.75	1.34	-49.87
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795459	0	35	-1.0	-48.15	314.88	1.72	-46.43
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)C=N1	REAL250004795460	0	32	-1.0	-46.89	291.17	-1.26	-48.15
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)C=N1	REAL250004795461	0	34	-1.0	-49.70	308.84	1.71	-47.99
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)C=N1	REAL250004795462	0	37	-1.0	-50.32	314.95	1.89	-48.43
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)C=N1	REAL250004795463	0	40	-1.0	-48.17	328.69	2.53	-45.64
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCCCC#N)C=N1	REAL250004795464	0	37	-1.0	-53.42	336.34	2.28	-51.14
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)C=N1	REAL250004795465	0	38	-1.0	-51.73	325.20	2.65	-49.08
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)C=N1	REAL250004795466	0	32	-1.0	-54.64	301.14	-0.56	-55.20
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)C=N1	REAL250004795467	0	36	-1.0	-54.18	309.17	-0.13	-54.31
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)C=N1	REAL250004795468	0	37	-1.0	-49.34	317.84	2.09	-47.25
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2C)C=N1	REAL250004795469	0	34	-1.0	-59.74	310.92	0.16	-59.58
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=NN2C)C=N1	REAL250004795470	0	34	-1.0	-47.86	305.93	0.67	-47.19
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C=N1	REAL250004795471	0	30	-1.0	-44.84	290.47	0.57	-44.27
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)C=N1	REAL250004795472	0	36	-1.0	-50.41	309.55	2.18	-48.23
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)C=N1	REAL250004795473	0	38	-1.0	-49.54	320.28	2.62	-46.92
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=N1	REAL250004795474	0	32	-1.0	-50.72	293.95	1.69	-49.03
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)C=N1	REAL250004795475	0	31	-1.0	-48.75	292.11	1.08	-47.67
CCN1C=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)C=N1	REAL250004795476	0	32	-1.0	-50.23	296.46	1.51	-48.72
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCCCC2C)C=N1	REAL250004795477	0	40	-1.0	-48.73	322.82	2.39	-46.34
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C=N1	REAL250004795478	0	31	-1.0	-54.16	285.89	0.99	-53.17
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795479	0	37	-1.0	-48.55	316.60	1.58	-46.97
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)C=N1	REAL250004795480	0	38	-1.0	-49.85	326.58	2.57	-47.28
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN(CC)N=C2)=N1	REAL250004795481	0	34	-1.0	-59.69	313.77	0.34	-59.35
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=N1	REAL250004795482	0	28	-1.0	-48.05	268.16	0.27	-47.78
CCN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)C=N1	REAL250004795483	0	38	-1.0	-50.30	330.54	2.73	-47.57
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(OC)CC2)C=N1	REAL250004795484	0	32	-1.0	-49.99	293.69	-0.88	-50.87
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C=N1	REAL250004795485	0	33	-1.0	-46.80	298.02	0.44	-46.36
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)C=N1	REAL250004795486	0	34	-1.0	-57.79	313.02	0.19	-57.60
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)C=N1	REAL250004795487	0	34	-1.0	-45.66	301.51	1.34	-44.32
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)O2)C=N1	REAL250004795488	0	32	-1.0	-50.12	304.02	0.19	-49.93
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCCC#N)C=N1	REAL250004795489	0	34	-1.0	-49.25	314.83	1.50	-47.75
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C=N1	REAL250004795490	0	31	-1.0	-46.10	285.91	0.97	-45.13
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)C=N1	REAL250004795491	0	40	-1.0	-49.53	333.99	2.59	-46.94
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)C=N1	REAL250004795492	0	38	-1.0	-50.97	331.16	2.96	-48.01
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C=N1	REAL250004795493	0	33	-1.0	-51.62	297.77	-0.58	-52.20
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795494	0	39	-1.0	-50.11	327.14	1.88	-48.23
CCN1C=C(S(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C)C=N1	REAL250004795495	0	40	-1.0	-50.70	334.58	2.39	-48.31
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)C=N1	REAL250004795496	0	35	-1.0	-50.27	304.26	2.04	-48.23
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)C=N1	REAL250004795497	0	38	-1.0	-49.93	320.24	2.54	-47.39
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CO2)C=N1	REAL250004795498	0	34	-1.0	-51.15	312.30	1.19	-49.96
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)C=N1	REAL250004795499	0	37	-1.0	-50.88	314.42	1.68	-49.20
CCN1C=C(S(=O)(=O)[N-]C(=O)COCC(F)F)C=N1	REAL250004795500	0	31	-1.0	-56.07	298.57	0.09	-55.98
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795501	0	34	-1.0	-50.19	307.16	1.58	-48.61
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)C=N1	REAL250004795502	0	30	-1.0	-59.55	289.01	0.01	-59.54
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=COC=C2C)C=N1	REAL250004795503	0	31	-1.0	-52.69	290.22	0.41	-52.28
CCN1C=C(S(=O)(=O)[N-]C(=O)C(COC)OC)C=N1	REAL250004795504	0	35	-1.0	-49.34	314.43	-1.02	-50.36
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC(OC)C2)C=N1	REAL250004795505	0	35	-1.0	-51.85	311.16	-0.32	-52.17
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=N1	REAL250004795506	0	30	-1.0	-43.88	277.33	0.21	-43.67
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)C=N1	REAL250004795507	0	30	-1.0	-47.82	283.37	-3.96	-51.78
CCN1C=C(S(=O)(=O)[N-]C(=O)CN2C=NC=C2C)C=N1	REAL250004795508	0	34	-1.0	-48.99	311.85	1.96	-47.03
CCN1C=C(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)C=N1	REAL250004795508	1	35	0.0	-46.23	315.28	2.47	-43.76
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C=N1	REAL250004795509	0	33	-1.0	-49.00	297.54	-0.46	-49.46
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C=N1	REAL250004795510	0	35	-1.0	-49.71	305.41	2.05	-47.66
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C=N1	REAL250004795511	0	35	-1.0	-49.53	310.07	2.11	-47.42
CCN1C=C(S(=O)(=O)[N-]C(=O)CN2N=CC=C2C)C=N1	REAL250004795512	0	34	-1.0	-51.97	312.97	0.33	-51.64
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C)C=N1	REAL250004795513	0	30	-1.0	-46.48	285.10	-0.22	-46.70
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795514	0	33	-1.0	-46.84	306.59	0.51	-46.33
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)C=N1	REAL250004795515	0	31	-1.0	-53.27	289.48	0.80	-52.47
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)C=N1	REAL250004795516	0	38	-1.0	-52.22	320.56	2.55	-49.67
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795517	0	37	-1.0	-52.53	319.29	0.89	-51.64
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)C=N1	REAL250004795518	0	38	-1.0	-49.87	330.34	2.90	-46.97
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)C=N1	REAL250004795519	0	38	-1.0	-50.02	328.73	3.01	-47.01
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)C=N1	REAL250004795520	0	38	-1.0	-51.35	324.61	2.49	-48.86
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C#N)(CC)CC)C=N1	REAL250004795521	0	37	-1.0	-47.46	322.67	1.18	-46.28
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C=N1	REAL250004795522	0	29	-1.0	-54.35	279.49	-1.17	-55.52
CCN1C=C(S(=O)(=O)[N-]C(=O)C=CCOC)C=N1	REAL250004795523	0	32	-1.0	-51.24	297.93	-0.92	-52.16
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)C=N1	REAL250004795524	0	29	-1.0	-45.38	292.16	0.24	-45.14
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)C=N1	REAL250004795525	0	30	-1.0	-54.81	284.34	-0.37	-55.18
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)C=N1	REAL250004795526	0	38	-1.0	-51.10	330.60	2.92	-48.18
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)C=N1	REAL250004795527	0	29	-1.0	-52.77	282.29	-2.59	-55.36
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=CN=C(C)O2)C=N1	REAL250004795528	0	33	-1.0	-51.47	308.41	-1.98	-53.45
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CO2)C=N1	REAL250004795529	0	31	-1.0	-52.83	292.93	0.42	-52.41
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)C=N1	REAL250004795530	0	31	-1.0	-50.19	287.74	-0.22	-50.41
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795531	0	39	-1.0	-48.10	327.01	2.76	-45.34
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)C=N1	REAL250004795532	0	36	-1.0	-52.39	326.44	3.17	-49.22
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)C=N1	REAL250004795533	0	38	-1.0	-49.04	319.17	2.48	-46.56
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)C=N1	REAL250004795534	0	38	-1.0	-48.90	335.49	3.24	-45.66
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795535	0	37	-1.0	-46.42	312.84	1.72	-44.70
CCN1C=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=N1	REAL250004795536	0	32	-1.0	-51.55	295.93	0.57	-50.98
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)C=N1	REAL250004795537	0	35	-1.0	-52.49	307.53	0.62	-51.87
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CN(CC)N=C2)CC1	REAL250004795538	0	38	-1.0	-49.01	325.54	2.43	-46.58
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)C=N1	REAL250004795539	0	38	-1.0	-50.12	319.83	2.98	-47.14
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C=N1	REAL250004795540	0	35	-1.0	-50.40	305.67	2.43	-47.97
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)C=N1	REAL250004795541	0	38	-1.0	-50.20	323.31	2.36	-47.84
C#CCSCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795542	0	30	-1.0	-50.54	301.29	1.28	-49.26
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C=N1	REAL250004795543	0	29	-1.0	-59.11	280.09	-0.88	-59.99
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)C=N1	REAL250004795544	0	34	-1.0	-49.58	299.76	0.99	-48.59
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)C=N1	REAL250004795545	0	30	-1.0	-48.02	285.98	-0.18	-48.20
CCN1C=C(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)C=N1	REAL250004795546	0	32	-1.0	-47.01	301.92	-0.41	-47.42
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C=N1	REAL250004795547	0	35	-1.0	-52.18	306.95	2.00	-50.18
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)C=N1	REAL250004795548	0	38	-1.0	-49.19	322.95	2.61	-46.58
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)C=N1	REAL250004795549	0	35	-1.0	-50.35	306.38	1.74	-48.61
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CN(CC)N=C2)CC1	REAL250004795550	0	40	-1.0	-51.60	345.24	3.12	-48.48
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=NOC(C)=C2)C=N1	REAL250004795551	0	33	-1.0	-55.78	307.16	0.61	-55.17
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC(C)=NO2)C=N1	REAL250004795552	0	33	-1.0	-49.68	307.92	0.60	-49.08
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795553	0	37	-1.0	-47.37	320.86	1.99	-45.38
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)C=N1	REAL250004795554	0	28	-1.0	-47.00	277.47	-0.16	-47.16
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)C=N1	REAL250004795555	0	35	-1.0	-49.51	306.14	1.73	-47.78
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)C=N1	REAL250004795556	0	33	-1.0	-60.71	307.03	-1.03	-61.74
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)C=N1	REAL250004795557	0	32	-1.0	-41.26	297.27	-0.93	-42.19
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(=O)NC)C=N1	REAL250004795558	0	34	-1.0	-49.86	310.60	-2.25	-52.11
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)C=N1	REAL250004795559	0	36	-1.0	-50.36	313.00	0.28	-50.08
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)C=N1	REAL250004795560	0	40	-1.0	-48.51	344.11	2.91	-45.60
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)C=N1	REAL250004795561	0	38	-1.0	-51.37	320.20	2.46	-48.91
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)C=N1	REAL250004795562	0	36	-1.0	-50.77	311.54	0.33	-50.44
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)C=N1	REAL250004795563	0	37	-1.0	-48.47	320.44	2.13	-46.34
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C=N1	REAL250004795564	0	31	-1.0	-48.57	284.34	0.82	-47.75
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2C)C=N1	REAL250004795565	0	33	-1.0	-48.80	307.13	0.38	-48.42
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2(OC)CC2)C=N1	REAL250004795566	0	35	-1.0	-52.62	311.64	1.09	-51.53
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=N1	REAL250004795567	0	31	-1.0	-50.47	289.48	1.03	-49.44
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)C=N1	REAL250004795568	0	33	-1.0	-44.23	296.42	0.72	-43.51
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)C=N1	REAL250004795569	0	33	-1.0	-51.89	297.05	0.70	-51.19
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)C=N1	REAL250004795570	0	34	-1.0	-51.19	305.50	1.59	-49.60
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795571	0	37	-1.0	-48.31	328.41	2.21	-46.10
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=N1	REAL250004795572	0	29	-1.0	-45.23	282.53	0.64	-44.59
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])C=N1	REAL250004795573	0	32	-1.0	-50.23	301.58	0.61	-49.62
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=N1	REAL250004795574	0	29	-1.0	-57.06	278.51	0.51	-56.55
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795575	0	34	-1.0	-47.91	306.91	1.43	-46.48
CCC(C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1)C(C)C	REAL250004795576	0	39	-1.0	-48.10	321.87	2.54	-45.56
CCN1C=C(S(=O)(=O)[N-]C(=O)C=C(C)C(C)C)C=N1	REAL250004795577	0	37	-1.0	-50.21	318.97	2.00	-48.21
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)C=N1	REAL250004795578	0	33	-1.0	-47.37	307.37	0.62	-46.75
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)C=N1	REAL250004795579	0	36	-1.0	-53.53	305.54	1.55	-51.98
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)C=N1	REAL250004795580	0	32	-1.0	-52.01	295.88	1.76	-50.25
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(CC)N=C2)OC=N1	REAL250004795581	0	33	-1.0	-50.27	305.19	-2.23	-52.50
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)C=N1	REAL250004795582	0	40	-1.0	-50.99	333.37	2.15	-48.84
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C=N1	REAL250004795583	0	31	-1.0	-45.87	283.79	0.81	-45.06
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795584	0	30	-1.0	-47.38	278.95	0.24	-47.14
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)C=N1	REAL250004795585	0	37	-1.0	-51.00	311.71	1.70	-49.30
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795586	0	35	-1.0	-57.82	315.73	1.06	-56.76
C#CC1(C(=O)[N-]S(=O)(=O)C2=CN(CC)N=C2)CCCC1	REAL250004795587	0	36	-1.0	-51.31	319.17	2.23	-49.08
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)C=N1	REAL250004795588	0	35	-1.0	-61.54	312.73	1.41	-60.13
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)C=N1	REAL250004795589	0	34	-1.0	-49.94	311.26	-0.07	-50.01
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)C=N1	REAL250004795590	0	33	-1.0	-50.21	295.64	0.11	-50.10
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2CC)C=N1	REAL250004795591	0	35	-1.0	-53.12	313.60	2.65	-50.47
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C=N1	REAL250004795592	0	31	-1.0	-49.56	288.67	-3.73	-53.29
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=N1	REAL250004795593	0	28	-1.0	-53.93	267.71	0.28	-53.65
CCN1C=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)C=N1	REAL250004795594	0	29	-1.0	-49.64	281.31	-1.40	-51.04
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC=C(C)C)C=N1	REAL250004795595	0	37	-1.0	-48.35	324.27	2.18	-46.17
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)C=N1	REAL250004795596	0	36	-1.0	-53.30	315.68	0.95	-52.35
CCN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=N1	REAL250004795597	0	32	-1.0	-50.70	296.55	1.62	-49.08
CCN1C=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)C=N1	REAL250004795598	0	34	-1.0	-47.63	310.86	1.80	-45.83
CCN1C=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)C=N1	REAL250004795599	0	30	-1.0	-47.71	283.41	-3.97	-51.68
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)C=N1	REAL250004795600	0	30	-1.0	-47.80	283.37	-3.96	-51.76
CCC(CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1)C1CC1	REAL250004795601	0	40	-1.0	-48.24	336.68	2.83	-45.41
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)=CC2CC2)C=N1	REAL250004795602	0	35	-1.0	-51.69	312.34	2.33	-49.36
CCN1C=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)C=N1	REAL250004795603	0	35	-1.0	-46.60	316.88	0.25	-46.35
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)C=N1	REAL250004795604	0	33	-1.0	-47.11	309.00	-2.38	-49.49
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)C=N1	REAL250004795605	0	34	-1.0	-55.69	301.08	1.34	-54.35
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)C=N1	REAL250004795606	0	40	-1.0	-51.01	333.64	2.45	-48.56
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795607	0	34	-1.0	-50.78	314.06	1.32	-49.46
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C)(CC)C2)C=N1	REAL250004795608	0	40	-1.0	-49.96	335.14	2.44	-47.52
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)C=N1	REAL250004795609	0	33	-1.0	-47.05	300.62	1.03	-46.02
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004795610	0	31	-1.0	-50.20	282.88	0.89	-49.31
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CN(CC)N=C2)=N1	REAL250004795611	0	33	-1.0	-62.27	308.77	0.95	-61.32
CCN1C=C(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)C=N1	REAL250004795612	0	36	-1.0	-47.19	317.66	1.52	-45.67
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795613	0	31	-1.0	-46.71	302.32	1.29	-45.42
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)C=N1	REAL250004795614	0	40	-1.0	-49.27	335.13	2.70	-46.57
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCC2CCC2)C=N1	REAL250004795615	0	40	-1.0	-48.39	342.21	3.06	-45.33
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795616	0	40	-1.0	-46.76	333.34	2.42	-44.34
CCC(CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1)OC	REAL250004795617	0	37	-1.0	-50.81	319.15	1.01	-49.80
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)C=N1	REAL250004795618	0	36	-1.0	-43.80	316.54	0.90	-42.90
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)C=N1	REAL250004795619	0	37	-1.0	-50.64	323.34	2.21	-48.43
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)C=N1	REAL250004795620	0	36	-1.0	-48.44	317.19	-0.16	-48.60
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C=N1	REAL250004795621	0	33	-1.0	-52.96	295.14	-0.63	-53.59
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C=N1	REAL250004795622	0	35	-1.0	-49.17	304.98	1.87	-47.30
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C=N1	REAL250004795623	0	33	-1.0	-49.07	301.63	0.58	-48.49
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)C=N1	REAL250004795624	0	40	-1.0	-49.98	339.52	2.68	-47.30
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)C=N1	REAL250004795625	0	32	-1.0	-47.77	300.63	0.43	-47.34
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C=N1	REAL250004795626	0	34	-1.0	-42.54	308.45	0.83	-41.71
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)C=N1	REAL250004795627	0	36	-1.0	-52.77	317.15	-0.14	-52.91
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)C=N1	REAL250004795628	0	34	-1.0	-49.54	303.98	1.36	-48.18
CCSCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795629	0	31	-1.0	-49.52	295.51	0.76	-48.76
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)C=N1	REAL250004795630	0	35	-1.0	-53.06	308.38	0.82	-52.24
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)C=N1	REAL250004795631	0	36	-1.0	-53.72	311.30	-0.07	-53.79
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)C=N1	REAL250004795632	0	35	-1.0	-47.25	316.87	1.63	-45.62
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)C=N1	REAL250004795633	0	38	-1.0	-49.11	322.85	2.60	-46.51
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)C=N1	REAL250004795634	0	38	-1.0	-49.27	325.91	2.49	-46.78
CCN1C=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C=N1	REAL250004795635	0	35	-1.0	-49.83	304.76	2.14	-47.69
CCN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)C=N1	REAL250004795636	0	36	-1.0	-52.29	321.15	0.29	-52.00
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795637	0	35	-1.0	-50.63	320.84	2.25	-48.38
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)C=N1	REAL250004795638	0	35	-1.0	-49.06	307.03	1.96	-47.10
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCCCF)C=N1	REAL250004795639	0	36	-1.0	-49.22	322.07	1.90	-47.32
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)C=N1	REAL250004795640	0	31	-1.0	-49.83	289.88	-0.92	-50.75
CCN1C=C(S(=O)(=O)[N-]C(=O)CN2N=NN=C2C)C=N1	REAL250004795641	0	32	-1.0	-50.04	301.85	-1.16	-51.20
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)C=N1	REAL250004795642	0	33	-1.0	-50.08	305.38	-1.26	-51.34
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)C=N1	REAL250004795643	0	32	-1.0	-53.11	296.56	1.50	-51.61
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)C=N1	REAL250004795644	0	29	-1.0	-51.94	286.52	-0.81	-52.75
CCN1C=C(S(=O)(=O)[N-]C(=O)CN2N=NC(C)=N2)C=N1	REAL250004795645	0	32	-1.0	-50.87	303.30	-1.54	-52.41
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)C=N1	REAL250004795646	0	38	-1.0	-49.46	322.88	2.75	-46.71
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)C=N1	REAL250004795647	0	33	-1.0	-50.41	295.68	-0.36	-50.77
C=CC1(C(=O)[N-]S(=O)(=O)C2=CN(CC)N=C2)CCC1	REAL250004795648	0	35	-1.0	-51.49	306.05	2.02	-49.47
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)C=N1	REAL250004795649	0	36	-1.0	-48.93	310.88	-0.15	-49.08
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)C=N1	REAL250004795650	0	35	-1.0	-51.73	309.62	2.02	-49.71
CCN1C=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)C=N1	REAL250004795651	0	29	-1.0	-49.02	279.58	-0.12	-49.14
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)C=N1	REAL250004795652	0	31	-1.0	-50.88	283.92	-0.48	-51.36
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C=N1	REAL250004795653	0	35	-1.0	-50.77	299.94	1.88	-48.89
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)C=N1	REAL250004795654	0	33	-1.0	-56.35	305.95	0.59	-55.76
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(C)=C2)C=N1	REAL250004795655	0	34	-1.0	-60.09	311.80	-0.04	-60.13
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](OC)C3)C=N1	REAL250004795656	0	36	-1.0	-55.16	323.34	0.39	-54.77
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)C=N1	REAL250004795657	0	38	-1.0	-49.25	331.26	2.89	-46.36
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C=N1	REAL250004795658	0	28	-1.0	-48.35	272.99	0.42	-47.93
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C=N1	REAL250004795659	0	28	-1.0	-48.70	272.99	0.42	-48.28
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)C=N1	REAL250004795660	0	35	-1.0	-52.21	310.90	2.06	-50.15
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)C=N1	REAL250004795661	0	31	-1.0	-54.06	289.36	0.78	-53.28
CCN1C=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)C=N1	REAL250004795662	0	34	-1.0	-47.68	303.23	1.49	-46.19
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C=N1	REAL250004795663	0	33	-1.0	-48.28	295.19	-0.77	-49.05
CCN1C=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=N1	REAL250004795664	0	34	-1.0	-51.06	302.38	1.53	-49.53
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)C=N1	REAL250004795665	0	35	-1.0	-51.30	303.23	-0.62	-51.92
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)C=N1	REAL250004795666	0	31	-1.0	-55.07	284.64	1.15	-53.92
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)C=N1	REAL250004795667	0	31	-1.0	-46.88	299.74	-0.03	-46.91
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)C=N1	REAL250004795668	0	37	-1.0	-49.89	327.01	1.50	-48.39
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)C=N1	REAL250004795669	0	36	-1.0	-51.82	317.28	1.17	-50.65
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)C=N1	REAL250004795670	0	38	-1.0	-50.75	321.21	2.27	-48.48
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)C=N1	REAL250004795671	0	38	-1.0	-52.08	323.63	2.70	-49.38
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)C=N1	REAL250004795672	0	36	-1.0	-48.07	316.49	1.53	-46.54
CCN1C=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)C=N1	REAL250004795673	0	30	-1.0	-53.32	285.96	1.30	-52.02
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795674	0	30	-1.0	-52.62	291.34	0.32	-52.30
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004795675	0	30	-1.0	-51.51	284.37	1.38	-50.13
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=N1	REAL250004795676	0	29	-1.0	-47.27	275.89	-4.11	-51.38
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)C=N1	REAL250004795677	0	36	-1.0	-51.78	308.55	2.37	-49.41
CCN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)C=N1	REAL250004795678	0	35	-1.0	-50.61	312.98	2.14	-48.47
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C(C)=C2)C=N1	REAL250004795679	0	35	-1.0	-59.60	316.97	1.81	-57.79
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)C=N1	REAL250004795680	0	30	-1.0	-50.22	287.74	-2.83	-53.05
O=C([N-]S(=O)(=O)CC1=CC=CC=C1Cl)C1=CC=CO1	REAL250004795681	0	28	-1.0	-55.18	281.86	2.84	-52.34
O=C([N-]S(=O)(=O)CC1=CC=CC=C1Cl)C1CC1	REAL250004795682	0	28	-1.0	-51.86	272.31	3.32	-48.54
CC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795683	0	33	-1.0	-49.91	300.05	3.86	-46.05
O=C([N-]S(=O)(=O)CC1=CC=CC=C1Cl)C1=COC=C1	REAL250004795684	0	28	-1.0	-55.54	282.19	2.83	-52.71
O=C([N-]S(=O)(=O)CC1=CC=CC=C1Cl)C1CCC1	REAL250004795685	0	31	-1.0	-51.82	288.54	3.82	-48.00
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795686	0	31	-1.0	-53.01	296.40	2.75	-50.26
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795687	0	31	-1.0	-52.58	290.98	3.78	-48.80
CC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795688	0	31	-1.0	-52.50	293.72	3.99	-48.51
CSCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795689	0	28	-1.0	-51.39	284.89	2.96	-48.43
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795690	0	33	-1.0	-51.00	300.50	3.83	-47.17
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795691	0	33	-1.0	-51.25	302.26	3.74	-47.51
CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795692	0	30	-1.0	-50.41	282.37	3.20	-47.21
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795693	0	33	-1.0	-50.36	304.82	4.08	-46.28
CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795694	0	30	-1.0	-50.08	283.32	3.30	-46.78
O=C(CC1CC1)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795695	0	31	-1.0	-50.74	292.76	4.07	-46.67
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795696	0	31	-1.0	-53.22	294.77	2.50	-50.72
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795697	0	31	-1.0	-53.22	294.77	2.50	-50.72
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795698	0	31	-1.0	-50.00	296.14	3.86	-46.14
O=C([N-]S(=O)(=O)CC1=CC=CC=C1Cl)C1CC=CC1	REAL250004795699	0	32	-1.0	-51.24	297.36	4.31	-46.93
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795700	0	31	-1.0	-52.77	296.50	3.91	-48.86
O=C([N-]S(=O)(=O)CC1=CC=CC=C1Cl)C1=CCCC1	REAL250004795701	0	32	-1.0	-54.47	299.86	4.44	-50.03
O=C(C=C1CCC1)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795702	0	32	-1.0	-54.30	300.99	4.52	-49.78
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795703	0	31	-1.0	-53.82	292.25	3.91	-49.91
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2Cl)CC1	REAL250004795704	0	31	-1.0	-52.42	291.95	4.00	-48.42
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795705	0	32	-1.0	-51.82	310.60	4.60	-47.22
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795706	0	31	-1.0	-52.47	293.60	4.00	-48.47
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795707	0	31	-1.0	-52.50	293.70	3.99	-48.51
CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795708	0	27	-1.0	-49.82	261.82	2.53	-47.29
O=C([N-]S(=O)(=O)CC1=CC=CC=C1Cl)C1CC12CC2	REAL250004795709	0	32	-1.0	-52.98	304.78	4.79	-48.19
O=C([N-]S(=O)(=O)CC1=CC=CC=C1Cl)C1(F)CC1	REAL250004795710	0	28	-1.0	-50.04	278.91	3.37	-46.67
CC(CF)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795711	0	30	-1.0	-45.73	288.16	3.31	-42.42
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795712	0	29	-1.0	-46.45	293.34	3.74	-42.71
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795713	0	29	-1.0	-58.75	289.15	3.58	-55.17
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl)=C1CC1	REAL250004795714	0	32	-1.0	-54.32	306.72	4.88	-49.44
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795715	0	30	-1.0	-49.23	289.79	3.35	-45.88
O=C([N-]S(=O)(=O)CC1=CC=CC=C1Cl)C1CC1F	REAL250004795716	0	28	-1.0	-56.00	278.55	3.38	-52.62
O=C(C=CC1CC1)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795717	0	32	-1.0	-53.11	307.39	4.72	-48.39
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795718	0	31	-1.0	-52.47	293.60	4.00	-48.47
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795719	0	31	-1.0	-53.23	294.76	2.50	-50.73
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004795720	0	30	-1.0	-53.37	295.10	4.43	-48.94
CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(Br)S1	REAL250004795721	0	21	-1.0	-43.68	237.83	0.38	-43.30
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004795722	0	30	-1.0	-45.98	291.28	-0.92	-46.90
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004795723	0	37	-1.0	-47.77	307.39	-1.69	-49.46
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004795724	0	34	-1.0	-49.57	312.64	0.96	-48.61
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004795725	0	42	-1.0	-46.93	334.11	1.46	-45.47
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004795726	0	40	-1.0	-49.00	320.29	1.02	-47.98
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004795727	0	33	-1.0	-45.32	298.30	0.66	-44.66
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004795728	0	32	-1.0	-48.50	286.77	-1.20	-49.70
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004795729	0	33	-1.0	-46.14	304.50	0.29	-45.85
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004795730	0	30	-1.0	-50.44	274.32	-1.52	-51.96
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004795731	0	33	-1.0	-48.97	299.99	0.19	-48.78
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004795732	0	33	-1.0	-50.12	304.89	0.30	-49.82
COCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004795733	0	34	-1.0	-50.37	306.85	-0.13	-50.50
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004795734	0	33	-1.0	-55.52	296.36	0.65	-54.87
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004795735	0	33	-1.0	-51.06	291.90	0.59	-50.47
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004795736	0	35	-1.0	-45.70	292.49	-0.44	-46.14
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004795737	0	39	-1.0	-48.08	316.34	0.73	-47.35
CCCCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795738	0	38	-1.0	-45.88	318.76	0.52	-45.36
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004795739	0	30	-1.0	-49.88	283.06	-0.56	-50.44
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004795740	0	33	-1.0	-49.62	292.64	-0.72	-50.34
COCCN(C)S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004795741	0	37	-1.0	-48.67	309.53	0.72	-47.95
COCCN(C)S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004795742	0	30	-1.0	-51.14	274.54	-1.54	-52.68
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004795743	0	34	-1.0	-44.83	312.69	0.98	-43.85
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004795744	0	33	-1.0	-48.24	280.35	-0.55	-48.79
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004795745	0	36	-1.0	-47.98	297.23	0.07	-47.91
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004795746	0	36	-1.0	-50.62	307.85	1.25	-49.37
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004795747	0	42	-1.0	-46.08	340.88	1.60	-44.48
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004795748	0	33	-1.0	-49.53	298.22	0.64	-48.89
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004795749	0	30	-1.0	-49.62	282.99	-0.50	-50.12
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004795750	0	38	-1.0	-44.66	307.46	0.08	-44.58
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004795751	0	36	-1.0	-50.31	311.84	-1.25	-51.56
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004795752	0	35	-1.0	-55.03	309.25	-0.72	-55.75
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004795753	0	36	-1.0	-52.25	313.21	1.24	-51.01
CCOCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795754	0	33	-1.0	-48.43	288.84	-1.46	-49.89
COCCN(C)S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004795755	0	33	-1.0	-48.21	283.76	-0.50	-48.71
COCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004795756	0	38	-1.0	-46.11	314.83	0.25	-45.86
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004795757	0	33	-1.0	-50.31	296.21	-1.75	-52.06
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004795758	0	37	-1.0	-46.96	308.28	0.62	-46.34
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004795759	0	36	-1.0	-50.50	314.45	0.10	-50.40
COCCN(C)S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004795760	0	31	-1.0	-49.09	298.14	-0.75	-49.84
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004795761	0	34	-1.0	-51.84	295.88	0.42	-51.42
COCCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004795762	0	34	-1.0	-42.67	303.76	-4.71	-47.38
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)SC	REAL250004795763	0	33	-1.0	-48.18	295.88	-0.80	-48.98
CCSCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795764	0	36	-1.0	-44.11	320.46	0.31	-43.80
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)CCOC)O1	REAL250004795765	0	36	-1.0	-51.42	317.62	0.07	-51.35
CCC1=NNC(C(=O)[N-]S(=O)(=O)N(C)CCOC)=C1	REAL250004795766	0	36	-1.0	-44.62	316.41	-1.81	-46.43
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004795767	0	40	-1.0	-48.23	332.18	-0.72	-48.95
COCCN(C)S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004795768	0	35	-1.0	-53.34	298.63	-1.58	-54.92
COCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004795769	0	35	-1.0	-44.47	308.38	-0.13	-44.60
COCCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795770	0	36	-1.0	-47.51	309.43	-1.97	-49.48
CCOC(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795771	0	36	-1.0	-49.12	309.06	-0.77	-49.89
CCOCCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795772	0	39	-1.0	-47.50	331.29	-1.01	-48.51
COCCN(C)S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004795773	0	39	-1.0	-44.51	330.06	-1.03	-45.54
COCCN(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004795774	0	37	-1.0	-51.94	324.78	-1.81	-53.75
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004795775	0	34	-1.0	-56.13	297.14	-0.96	-57.09
COCCN(C)S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004795776	0	37	-1.0	-48.91	320.51	0.12	-48.79
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004795777	0	36	-1.0	-51.18	313.30	1.26	-49.92
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004795778	0	39	-1.0	-46.91	317.46	0.82	-46.09
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004795779	0	33	-1.0	-45.76	304.26	0.12	-45.64
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004795780	0	33	-1.0	-48.04	286.16	-0.35	-48.39
CCCCC(CC)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795781	0	44	-1.0	-45.81	351.78	2.29	-43.52
CCC(CC)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795782	0	38	-1.0	-45.90	305.85	0.60	-45.30
CCCCCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795783	0	41	-1.0	-45.77	340.26	1.30	-44.47
COCCN(C)S(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004795784	0	36	-1.0	-53.20	314.77	-3.48	-56.68
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004795785	0	37	-1.0	-52.43	310.27	-0.75	-53.18
CCOC1CC1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795786	0	37	-1.0	-46.40	320.25	-1.14	-47.54
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004795787	0	34	-1.0	-42.95	298.19	-0.77	-43.72
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004795788	0	36	-1.0	-44.81	313.48	-3.29	-48.10
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004795789	0	33	-1.0	-51.51	296.14	-0.71	-52.22
C=CCSCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795790	0	34	-1.0	-47.08	311.60	0.07	-47.01
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004795791	0	33	-1.0	-51.25	292.11	-0.85	-52.10
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004795792	0	37	-1.0	-51.58	316.13	0.93	-50.65
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004795793	0	36	-1.0	-46.38	316.42	0.09	-46.29
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004795794	0	35	-1.0	-45.36	313.06	-0.68	-46.04
COCCN(C)S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004795795	0	40	-1.0	-49.13	333.78	0.59	-48.54
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795796	0	39	-1.0	-44.68	333.79	-2.48	-47.16
COCCN(C)S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004795797	0	36	-1.0	-46.15	316.67	-0.84	-46.99
COCCN(C)S(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004795798	0	36	-1.0	-54.45	312.13	-1.73	-56.18
COCCN(C)S(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004795799	0	36	-1.0	-47.50	317.06	0.14	-47.36
CCCCSCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795800	0	39	-1.0	-46.71	341.79	1.09	-45.62
COCCN(C)S(=O)(=O)[N-]C(=O)CSC	REAL250004795801	0	30	-1.0	-46.93	277.32	-1.38	-48.31
CCC(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795802	0	35	-1.0	-46.56	292.94	-0.51	-47.07
COCCN(C)S(=O)(=O)[N-]C(=O)CCSC	REAL250004795803	0	33	-1.0	-44.07	299.00	-0.57	-44.64
COCCN(C)S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004795804	0	39	-1.0	-47.94	333.66	0.62	-47.32
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004795805	0	35	-1.0	-52.62	294.61	0.18	-52.44
CCCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795806	0	35	-1.0	-45.98	297.26	-0.26	-46.24
CCCCCCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795807	0	44	-1.0	-45.79	361.75	2.08	-43.71
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004795808	0	33	-1.0	-46.92	285.10	-0.28	-47.20
CCCSCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795809	0	36	-1.0	-46.90	320.29	0.31	-46.59
COCCN(C)S(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004795810	0	37	-1.0	-48.30	311.86	0.94	-47.36
COCCN(C)S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004795811	0	37	-1.0	-50.36	309.60	0.78	-49.58
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004795812	0	33	-1.0	-48.61	287.21	-1.73	-50.34
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004795813	0	36	-1.0	-46.89	312.67	-0.70	-47.59
CCOC(CC)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795814	0	39	-1.0	-48.35	330.09	0.10	-48.25
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004795815	0	42	-1.0	-49.33	350.66	0.71	-48.62
CCCC(C)=CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795816	0	39	-1.0	-47.77	326.93	1.04	-46.73
COCCN(C)S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004795817	0	32	-1.0	-60.92	295.79	-4.77	-65.69
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004795818	0	40	-1.0	-49.45	340.50	0.84	-48.61
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004795819	0	33	-1.0	-48.61	287.21	-1.73	-50.34
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004795820	0	39	-1.0	-45.92	322.15	1.01	-44.91
COCCN(C)S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004795821	0	36	-1.0	-48.78	309.11	-0.73	-49.51
C=CCCOCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795822	0	37	-1.0	-48.01	323.15	-0.10	-48.11
COCCOCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795823	0	40	-1.0	-46.26	343.42	-2.51	-48.77
COCCN(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004795824	0	34	-1.0	-43.19	294.80	-4.23	-47.42
CCCOCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795825	0	36	-1.0	-48.34	310.34	-0.66	-49.00
CCCCOC(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795826	0	42	-1.0	-48.93	352.06	0.80	-48.13
COCCN(C)S(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004795827	0	42	-1.0	-48.14	349.40	0.63	-47.51
COCCCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795828	0	39	-1.0	-45.56	330.93	-1.19	-46.75
C=CCCOC(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795829	0	40	-1.0	-48.89	343.37	0.58	-48.31
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004795830	0	32	-1.0	-48.96	299.89	-1.65	-50.61
CCC(OC)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795831	0	36	-1.0	-47.57	308.27	-0.85	-48.42
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004795832	0	33	-1.0	-45.19	290.48	-1.28	-46.47
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004795833	0	36	-1.0	-49.61	317.09	-1.04	-50.65
CCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795834	0	38	-1.0	-47.66	308.92	-0.13	-47.79
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004795835	0	42	-1.0	-47.92	327.13	1.13	-46.79
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004795836	0	36	-1.0	-47.85	307.07	-1.18	-49.03
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004795837	0	40	-1.0	-46.33	321.28	-1.26	-47.59
CCCC(C)CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795838	0	41	-1.0	-45.71	332.22	0.98	-44.73
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004795839	0	44	-1.0	-45.85	349.37	1.49	-44.36
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004795840	0	37	-1.0	-45.27	307.44	-1.66	-46.93
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004795841	0	29	-1.0	-53.03	277.61	-2.62	-55.65
CCC=C(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795842	0	36	-1.0	-49.14	305.27	0.37	-48.77
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004795843	0	32	-1.0	-51.69	287.14	-4.19	-55.88
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004795844	0	39	-1.0	-48.49	316.66	0.58	-47.91
COCCN(C)S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004795845	0	29	-1.0	-52.06	269.05	-5.02	-57.08
COCCN(C)S(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004795846	0	37	-1.0	-48.93	325.89	-4.09	-53.02
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004795847	0	40	-1.0	-47.34	330.16	1.40	-45.94
COCCN(C)S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004795848	0	44	-1.0	-46.28	352.49	1.42	-44.86
CCC(CC(=O)[N-]S(=O)(=O)N(C)CCOC)C(C)C	REAL250004795849	0	44	-1.0	-46.60	342.47	1.18	-45.42
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)COC	REAL250004795850	0	36	-1.0	-44.34	307.65	-2.05	-46.39
C=CCOCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795851	0	34	-1.0	-48.66	301.74	-0.89	-49.55
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004795852	0	36	-1.0	-50.62	314.43	-1.13	-51.75
CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)CCOC)C=N1	REAL250004795853	0	36	-1.0	-50.26	317.73	-0.88	-51.14
CCCCOCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795854	0	39	-1.0	-48.16	331.84	0.12	-48.04
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004795855	0	40	-1.0	-45.60	325.18	-0.94	-46.54
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004795856	0	36	-1.0	-44.38	317.41	-0.01	-44.39
C=CCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795857	0	33	-1.0	-45.67	288.57	-0.48	-46.15
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004795858	0	37	-1.0	-49.15	319.33	1.73	-47.42
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004795859	0	42	-1.0	-47.88	337.28	1.34	-46.54
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004795860	0	36	-1.0	-46.06	307.38	0.52	-45.54
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004795861	0	38	-1.0	-46.14	308.84	0.05	-46.09
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004795862	0	37	-1.0	-45.25	315.73	0.46	-44.79
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004795863	0	41	-1.0	-45.41	320.74	0.42	-44.99
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004795864	0	36	-1.0	-49.92	300.71	-1.28	-51.20
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004795865	0	38	-1.0	-51.60	312.33	-1.38	-52.98
CCCC(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795866	0	38	-1.0	-46.80	314.43	0.25	-46.55
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004795867	0	35	-1.0	-52.94	306.92	-2.75	-55.69
COCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004795868	0	41	-1.0	-46.38	330.99	0.64	-45.74
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004795869	0	34	-1.0	-47.34	289.70	-0.04	-47.38
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)CCOC)N=CO1	REAL250004795870	0	35	-1.0	-52.24	308.62	-3.41	-55.65
COCCN(C)S(=O)(=O)[N-]C(=O)CCCCSC	REAL250004795871	0	39	-1.0	-45.24	341.99	0.97	-44.27
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004795872	0	37	-1.0	-46.42	308.48	-1.76	-48.18
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004795873	0	42	-1.0	-48.67	330.66	1.17	-47.50
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004795874	0	36	-1.0	-49.58	315.12	0.36	-49.22
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004795875	0	36	-1.0	-46.85	302.17	0.26	-46.59
CCC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795876	0	41	-1.0	-44.82	321.68	0.56	-44.26
CCC=CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795877	0	33	-1.0	-48.30	288.94	-0.45	-48.75
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004795878	0	35	-1.0	-47.47	303.10	-0.52	-47.99
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004795879	0	42	-1.0	-47.87	336.15	1.36	-46.51
CCC1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CC1	REAL250004795880	0	36	-1.0	-49.68	306.90	0.17	-49.51
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004795881	0	33	-1.0	-49.69	299.85	0.11	-49.58
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004795882	0	36	-1.0	-51.92	314.12	-0.02	-51.94
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004795883	0	39	-1.0	-46.32	323.99	1.04	-45.28
C=CCOCCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795884	0	40	-1.0	-47.66	344.19	-0.43	-48.09
COCCN(C)S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004795885	0	32	-1.0	-48.94	281.92	-1.95	-50.89
COCCN(C)S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004795886	0	32	-1.0	-41.10	293.89	-0.65	-41.75
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004795887	0	36	-1.0	-46.95	304.66	0.31	-46.64
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004795888	0	36	-1.0	-47.17	316.41	-0.07	-47.24
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004795889	0	44	-1.0	-46.76	342.62	1.26	-45.50
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004795890	0	35	-1.0	-53.88	303.67	-0.65	-54.53
CCC1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CCC1	REAL250004795891	0	39	-1.0	-50.05	317.87	0.48	-49.57
COCCN(C)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004795892	0	42	-1.0	-47.69	336.48	1.76	-45.93
CCOCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795893	0	36	-1.0	-44.20	309.79	-1.77	-45.97
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004795894	0	40	-1.0	-45.71	330.96	-1.00	-46.71
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004795895	0	36	-1.0	-48.94	299.53	-0.02	-48.96
C=CCCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795896	0	36	-1.0	-45.96	310.07	0.30	-45.66
COCCN(C)S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004795897	0	38	-1.0	-51.68	324.29	-2.01	-53.69
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004795898	0	40	-1.0	-50.10	329.97	1.39	-48.71
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004795899	0	33	-1.0	-42.65	294.14	-0.36	-43.01
CCCC1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CC1	REAL250004795900	0	39	-1.0	-49.80	326.96	1.09	-48.71
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795901	0	44	-1.0	-49.36	340.79	0.83	-48.53
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004795902	0	34	-1.0	-49.94	292.31	0.07	-49.87
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004795903	0	34	-1.0	-55.73	301.07	0.09	-55.64
COCCN(C)S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004795904	0	34	-1.0	-50.33	293.34	0.18	-50.15
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004795905	0	40	-1.0	-50.61	328.30	0.11	-50.50
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004795906	0	37	-1.0	-50.35	308.89	-1.67	-52.02
CCC1(C(=O)[N-]S(=O)(=O)N(C)CCOC)COC1	REAL250004795907	0	37	-1.0	-48.29	308.39	-1.90	-50.19
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004795908	0	39	-1.0	-46.90	325.43	-1.33	-48.23
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004795909	0	35	-1.0	-47.31	309.11	-0.61	-47.92
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004795910	0	37	-1.0	-46.78	313.27	-3.25	-50.03
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004795911	0	35	-1.0	-47.47	303.15	-0.56	-48.03
CCC1(C)CC1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795912	0	39	-1.0	-47.81	318.45	0.83	-46.98
CC=C(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795913	0	33	-1.0	-49.24	284.70	-0.45	-49.69
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004795914	0	37	-1.0	-49.32	312.00	0.90	-48.42
CCC(CC)CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795915	0	41	-1.0	-46.56	324.85	0.73	-45.83
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004795916	0	32	-1.0	-43.51	293.29	-1.14	-44.65
CCCC1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CCC1	REAL250004795917	0	42	-1.0	-50.51	338.78	1.27	-49.24
CCC(=CC(=O)[N-]S(=O)(=O)N(C)CCOC)CC	REAL250004795918	0	39	-1.0	-47.80	324.03	0.99	-46.81
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004795919	0	35	-1.0	-48.35	308.32	-0.58	-48.93
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004795920	0	42	-1.0	-46.62	337.59	1.45	-45.17
COCCN(C)S(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004795921	0	40	-1.0	-49.57	329.48	1.43	-48.14
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004795922	0	39	-1.0	-50.32	320.02	0.53	-49.79
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004795923	0	34	-1.0	-42.93	299.05	-0.23	-43.16
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004795924	0	35	-1.0	-50.28	309.67	-0.62	-50.90
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004795924	1	35	-1.0	-51.92	310.28	-1.01	-52.93
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004795925	0	36	-1.0	-47.69	301.99	0.13	-47.56
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004795926	0	33	-1.0	-48.55	284.38	-0.37	-48.92
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004795927	0	36	-1.0	-52.25	317.34	-0.03	-52.28
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004795928	0	38	-1.0	-44.17	326.06	-0.50	-44.67
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795929	0	40	-1.0	-45.89	335.30	1.83	-44.06
COCCN(C)S(=O)(=O)[N-]C(=O)C=CSC	REAL250004795930	0	31	-1.0	-47.43	289.92	-0.90	-48.33
CCC1CCC(C(=O)[N-]S(=O)(=O)N(C)CCOC)O1	REAL250004795931	0	40	-1.0	-51.58	332.50	0.34	-51.24
CCC1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CCCC1	REAL250004795932	0	42	-1.0	-48.15	329.83	1.87	-46.28
COCCN(C)S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004795933	0	40	-1.0	-46.08	331.81	2.19	-43.89
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004795934	0	36	-1.0	-53.13	300.69	1.02	-52.11
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004795935	0	35	-1.0	-53.88	309.18	-0.67	-54.55
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004795936	0	36	-1.0	-49.30	316.94	0.13	-49.17
CCCC(C(=O)[N-]S(=O)(=O)N(C)CCOC)C(C)C	REAL250004795937	0	44	-1.0	-46.03	343.94	1.99	-44.04
CCCC(CCC)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795938	0	44	-1.0	-46.95	353.49	1.75	-45.20
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004795939	0	39	-1.0	-44.84	326.29	-1.42	-46.26
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004795940	0	33	-1.0	-48.20	295.02	-0.69	-48.89
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004795941	0	36	-1.0	-48.23	314.82	-0.01	-48.24
COCCN(C)S(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004795942	0	40	-1.0	-49.68	339.14	-0.62	-50.30
CCC(SC)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795943	0	36	-1.0	-44.94	316.70	-0.08	-45.02
COCCN(C)S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004795944	0	40	-1.0	-49.95	331.45	0.34	-49.61
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004795945	0	37	-1.0	-50.22	308.53	-0.43	-50.65
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004795946	0	37	-1.0	-50.23	310.54	0.79	-49.44
CCC(C)OCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795947	0	39	-1.0	-49.11	329.88	0.08	-49.03
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004795948	0	36	-1.0	-47.57	301.38	0.18	-47.39
COCCN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004795949	0	40	-1.0	-49.87	322.79	0.99	-48.88
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004795950	0	37	-1.0	-49.90	317.19	0.48	-49.42
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004795951	0	34	-1.0	-43.84	291.50	-2.69	-46.53
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004795952	0	39	-1.0	-48.04	313.40	0.57	-47.47
COCCCOCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795953	0	40	-1.0	-49.95	344.01	-1.59	-51.54
COCCN(C)S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004795954	0	39	-1.0	-49.39	323.14	-0.33	-49.72
COCCCC(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795955	0	42	-1.0	-46.06	348.11	-0.68	-46.74
COCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004795956	0	39	-1.0	-47.32	336.73	0.73	-46.59
C#CCCCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795957	0	37	-1.0	-46.03	324.54	1.04	-44.99
COCCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004795958	0	37	-1.0	-51.82	315.24	-0.61	-52.43
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004795959	0	32	-1.0	-47.77	286.99	-4.21	-51.98
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004795960	0	35	-1.0	-48.92	308.89	-3.48	-52.40
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004795961	0	29	-1.0	-40.20	286.09	-0.65	-40.85
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004795962	0	37	-1.0	-43.96	324.23	-3.83	-47.79
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004795963	0	40	-1.0	-50.79	327.01	1.58	-49.21
C#CCOCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795964	0	35	-1.0	-45.11	315.58	-1.23	-46.34
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795965	0	44	-1.0	-46.98	340.72	1.15	-45.83
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004795966	0	40	-1.0	-47.32	328.67	-0.92	-48.24
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004795967	0	39	-1.0	-47.84	317.94	0.69	-47.15
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004795968	0	33	-1.0	-46.07	299.32	-0.81	-46.88
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004795969	0	31	-1.0	-43.60	281.71	-1.41	-45.01
CCC(C)(CC)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795970	0	41	-1.0	-48.54	324.85	0.35	-48.19
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004795971	0	38	-1.0	-47.76	318.15	-1.04	-48.80
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004795972	0	35	-1.0	-48.82	298.97	-1.61	-50.43
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004795973	0	36	-1.0	-46.77	317.23	-0.11	-46.88
CC#CCCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795974	0	37	-1.0	-48.32	324.87	1.21	-47.11
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004795975	0	37	-1.0	-44.74	307.84	-2.03	-46.77
COCCN(C)S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004795976	0	37	-1.0	-47.60	307.88	0.64	-46.96
COCCN(C)S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004795977	0	39	-1.0	-46.72	320.66	-3.83	-50.55
COCCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004795978	0	37	-1.0	-47.92	309.55	-1.74	-49.66
COCCN(C)S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004795979	0	33	-1.0	-44.32	292.64	-4.12	-48.44
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004795980	0	32	-1.0	-42.99	293.99	-1.24	-44.23
COCCN(C)S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004795981	0	39	-1.0	-46.58	320.94	-4.12	-50.70
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004795982	0	40	-1.0	-50.97	322.39	-1.14	-52.11
C#CCCCCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795983	0	40	-1.0	-47.53	346.04	1.82	-45.71
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004795984	0	42	-1.0	-47.72	338.50	1.22	-46.50
COCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004795985	0	39	-1.0	-47.25	328.98	-1.20	-48.45
CCC(C)C(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795986	0	41	-1.0	-46.76	327.01	0.68	-46.08
COCCN(C)S(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004795987	0	42	-1.0	-47.59	351.56	-0.26	-47.85
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004795988	0	37	-1.0	-47.06	313.80	-1.80	-48.86
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CCC1	REAL250004795989	0	40	-1.0	-48.40	329.62	1.71	-46.69
COCCN(C)S(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004795990	0	40	-1.0	-50.22	327.38	-0.90	-51.12
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004795991	0	40	-1.0	-44.87	324.31	-0.96	-45.83
C#CCCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795992	0	34	-1.0	-47.52	303.04	0.26	-47.26
COCCN(C)S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004795993	0	36	-1.0	-46.71	305.10	0.21	-46.50
CCC(C)CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004795994	0	38	-1.0	-45.83	310.72	0.22	-45.61
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004795995	0	42	-1.0	-49.07	329.66	1.06	-48.01
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004795996	0	33	-1.0	-52.82	286.82	-0.11	-52.93
COCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004795997	0	35	-1.0	-50.84	309.32	-0.42	-51.26
COCCN(C)S(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004795998	0	37	-1.0	-47.83	322.20	-2.03	-49.86
COCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004795999	0	33	-1.0	-50.77	296.54	-0.70	-51.47
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004796000	0	33	-1.0	-53.76	293.34	-2.37	-56.13
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004796001	0	42	-1.0	-47.98	333.13	1.26	-46.72
COCCN(C)S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004796002	0	37	-1.0	-44.17	309.62	-1.70	-45.87
COCCN(C)S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004796003	0	35	-1.0	-44.27	296.74	-0.41	-44.68
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796004	0	36	-1.0	-45.41	304.56	-0.69	-46.10
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004796005	0	40	-1.0	-50.37	322.85	1.38	-48.99
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004796006	0	33	-1.0	-47.69	295.01	-0.87	-48.56
COCCN(C)S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004796007	0	35	-1.0	-45.82	310.47	-2.07	-47.89
COCCN(C)S(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004796008	0	39	-1.0	-48.47	326.08	-0.34	-48.81
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004796009	0	37	-1.0	-54.92	316.26	-1.86	-56.78
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004796010	0	42	-1.0	-48.78	332.96	1.07	-47.71
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004796011	0	37	-1.0	-43.53	314.68	-3.77	-47.30
COCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004796012	0	36	-1.0	-46.27	304.24	0.09	-46.18
CCC1=NC(C(=O)[N-]S(=O)(=O)N(C)CCOC)=CO1	REAL250004796013	0	35	-1.0	-51.50	312.62	-3.51	-55.01
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004796014	0	33	-1.0	-48.41	286.06	-0.35	-48.76
COCCN(C)S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004796015	0	40	-1.0	-49.00	326.32	1.34	-47.66
COCCN(C)S(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004796016	0	37	-1.0	-54.77	320.35	-0.35	-55.12
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004796017	0	42	-1.0	-47.65	331.76	1.22	-46.43
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004796018	0	31	-1.0	-47.97	282.74	-1.51	-49.48
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004796019	0	36	-1.0	-49.19	304.32	0.16	-49.03
COCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004796020	0	33	-1.0	-46.51	287.32	-0.49	-47.00
CCOCC1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CC1	REAL250004796021	0	40	-1.0	-51.90	335.13	0.30	-51.60
COCCN(C)S(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004796022	0	40	-1.0	-49.01	320.45	0.43	-48.58
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796023	0	44	-1.0	-48.78	346.35	1.11	-47.67
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004796024	0	33	-1.0	-54.28	299.92	0.16	-54.12
CCCCC(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796025	0	41	-1.0	-46.68	335.93	1.03	-45.65
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004796026	0	32	-1.0	-42.34	285.75	-2.68	-45.02
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004796027	0	40	-1.0	-48.24	319.94	-1.03	-49.27
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004796028	0	39	-1.0	-49.15	316.32	-0.56	-49.71
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004796029	0	29	-1.0	-49.79	278.24	-2.49	-52.28
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004796030	0	36	-1.0	-38.77	306.76	-0.31	-39.08
CCC(C)(OC)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796031	0	39	-1.0	-50.55	319.24	-0.63	-51.18
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004796032	0	43	-1.0	-45.27	336.45	-1.40	-46.67
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004796032	1	44	0.0	-41.16	334.36	0.46	-40.70
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)CCOC)C=CO1	REAL250004796033	0	36	-1.0	-50.10	314.12	0.06	-50.04
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004796034	0	40	-1.0	-47.96	325.10	-0.92	-48.88
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004796035	0	37	-1.0	-56.64	316.17	0.55	-56.09
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004796036	0	40	-1.0	-46.95	324.10	-1.12	-48.07
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004796037	0	32	-1.0	-52.31	298.74	-1.27	-53.58
COCCN(C)S(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004796038	0	37	-1.0	-47.13	323.35	0.53	-46.60
COCCN(C)S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004796039	0	32	-1.0	-45.04	288.42	-0.77	-45.81
CC=C(CC)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796040	0	36	-1.0	-49.63	305.68	0.26	-49.37
COCCN(C)S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004796041	0	38	-1.0	-48.79	319.49	-1.40	-50.19
COCCN(C)S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004796042	0	35	-1.0	-49.42	301.29	-2.32	-51.74
COCCN(C)S(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004796043	0	37	-1.0	-50.30	314.42	-0.16	-50.46
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004796044	0	35	-1.0	-47.65	308.57	-0.60	-48.25
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004796045	0	35	-1.0	-43.32	304.31	-0.43	-43.75
COCCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004796046	0	40	-1.0	-47.84	323.82	-0.99	-48.83
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796047	0	42	-1.0	-48.48	344.66	0.34	-48.14
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004796048	0	37	-1.0	-46.49	309.20	-1.68	-48.17
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004796049	0	30	-1.0	-48.56	289.31	-0.94	-49.50
COCCN(C)S(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004796050	0	34	-1.0	-47.14	309.16	0.04	-47.10
CCC(C)CCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796051	0	41	-1.0	-46.11	333.06	0.91	-45.20
CCC1OCCC1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796052	0	40	-1.0	-47.57	325.78	-1.02	-48.59
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004796053	0	37	-1.0	-47.03	313.82	-1.79	-48.82
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004796054	0	39	-1.0	-48.32	315.98	0.46	-47.86
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004796055	0	33	-1.0	-51.18	304.83	0.24	-50.94
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004796056	0	36	-1.0	-51.29	313.55	-0.17	-51.46
COCCN(C)S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004796057	0	30	-1.0	-46.46	278.58	-2.07	-48.53
COCCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004796058	0	40	-1.0	-51.60	330.66	-0.40	-52.00
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004796059	0	32	-1.0	-49.47	290.55	-3.40	-52.87
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004796060	0	36	-1.0	-52.30	318.40	-0.11	-52.41
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004796061	0	39	-1.0	-44.85	334.47	0.43	-44.42
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004796062	0	40	-1.0	-48.04	324.54	0.96	-47.08
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004796063	0	33	-1.0	-49.85	301.11	0.20	-49.65
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004796064	0	40	-1.0	-47.18	325.78	1.50	-45.68
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796065	0	36	-1.0	-48.88	309.75	0.28	-48.60
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004796066	0	30	-1.0	-45.79	277.78	-0.88	-46.67
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004796067	0	42	-1.0	-48.74	333.32	1.08	-47.66
COCCN(C)S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004796068	0	30	-1.0	-45.08	290.48	-0.97	-46.05
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004796069	0	42	-1.0	-48.98	348.67	1.58	-47.40
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796070	0	38	-1.0	-48.43	321.75	-1.19	-49.62
COCCN(C)S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004796071	0	41	-1.0	-46.11	336.33	1.02	-45.09
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004796072	0	29	-1.0	-51.40	276.88	-2.07	-53.47
CCC1CCCC1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796073	0	42	-1.0	-48.73	339.15	1.37	-47.36
C#CCOC(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796074	0	35	-1.0	-50.95	314.61	-0.19	-51.14
CCC(C)=CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796075	0	36	-1.0	-47.94	305.43	0.26	-47.68
COCCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004796076	0	38	-1.0	-50.33	323.98	-1.14	-51.47
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004796077	0	42	-1.0	-49.40	330.99	1.41	-47.99
C=CC(C)(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796078	0	36	-1.0	-46.65	303.45	-0.22	-46.87
COCCN(C)S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004796079	0	34	-1.0	-47.27	309.37	0.32	-46.95
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004796080	0	37	-1.0	-53.34	319.11	1.46	-51.88
CCN1N=CC(C(=O)[N-]S(=O)(=O)N(C)CCOC)=N1	REAL250004796081	0	35	-1.0	-49.72	312.36	-2.57	-52.29
CNC(=O)NCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796082	0	38	-1.0	-53.52	329.92	-4.83	-58.35
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796083	0	39	-1.0	-47.33	323.85	0.48	-46.85
CCC1CC1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796084	0	36	-1.0	-47.58	302.10	0.41	-47.17
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004796085	0	35	-1.0	-51.55	302.36	-0.37	-51.92
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796086	0	35	-1.0	-42.79	307.58	-1.83	-44.62
COCCN(C)S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004796087	0	33	-1.0	-49.68	296.61	-0.53	-50.21
COCCN(C)S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004796088	0	37	-1.0	-47.93	315.62	0.86	-47.07
COCCN(C)S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004796089	0	34	-1.0	-54.93	302.17	-0.20	-55.13
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004796090	0	33	-1.0	-49.48	304.72	0.18	-49.30
CCCC(OC)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796091	0	39	-1.0	-47.72	330.01	-0.12	-47.84
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004796092	0	33	-1.0	-57.44	295.75	-1.76	-59.20
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004796093	0	30	-1.0	-53.04	288.18	-0.44	-53.48
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004796094	0	42	-1.0	-46.89	341.72	-0.87	-47.76
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796095	0	39	-1.0	-48.67	331.24	1.06	-47.61
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004796096	0	29	-1.0	-47.50	278.05	-2.36	-49.86
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004796097	0	40	-1.0	-46.98	323.37	-0.96	-47.94
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004796098	0	35	-1.0	-52.44	309.03	-3.46	-55.90
COCCN(C)S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004796099	0	39	-1.0	-46.12	328.87	1.30	-44.82
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004796100	0	42	-1.0	-44.61	331.16	1.33	-43.28
COCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004796101	0	39	-1.0	-47.00	321.17	0.67	-46.33
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004796102	0	33	-1.0	-51.78	308.63	-1.04	-52.82
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004796103	0	37	-1.0	-44.87	316.23	0.46	-44.41
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004796104	0	36	-1.0	-46.68	306.58	0.40	-46.28
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004796105	0	32	-1.0	-52.33	291.16	-3.25	-55.58
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004796106	0	33	-1.0	-49.12	290.75	0.08	-49.04
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796107	0	37	-1.0	-46.03	318.15	0.47	-45.56
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004796108	0	42	-1.0	-49.42	342.59	-1.06	-50.48
COCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004796109	0	34	-1.0	-46.64	294.30	-2.50	-49.14
COCCN(C)S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004796110	0	36	-1.0	-47.90	312.05	0.45	-47.45
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004796111	0	39	-1.0	-48.76	318.13	0.63	-48.13
COCCN(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004796112	0	42	-1.0	-46.53	331.88	1.27	-45.26
COCCN(C)S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004796113	0	39	-1.0	-51.21	339.61	1.03	-50.18
CCOC1CC(C(=O)[N-]S(=O)(=O)N(C)CCOC)C1	REAL250004796114	0	40	-1.0	-49.93	336.28	-0.58	-50.51
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004796115	0	40	-1.0	-49.71	328.48	1.40	-48.31
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004796116	0	34	-1.0	-52.78	304.32	-1.82	-54.60
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004796117	0	38	-1.0	-51.76	312.44	-1.37	-53.13
COCCN(C)S(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004796118	0	44	-1.0	-45.80	357.82	1.80	-44.00
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004796119	0	40	-1.0	-48.02	321.82	-0.90	-48.92
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004796120	0	39	-1.0	-47.17	321.12	0.84	-46.33
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796121	0	42	-1.0	-49.73	339.95	0.32	-49.41
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004796122	0	36	-1.0	-58.05	314.09	-1.09	-59.14
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796123	0	44	-1.0	-46.13	347.45	2.03	-44.10
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004796124	0	36	-1.0	-46.45	309.11	-0.59	-47.04
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004796125	0	42	-1.0	-45.30	339.06	-0.71	-46.01
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004796126	0	39	-1.0	-50.87	321.10	0.74	-50.13
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004796127	0	32	-1.0	-46.56	294.40	-0.43	-46.99
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004796128	0	38	-1.0	-48.31	312.70	0.94	-47.37
COCCN(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004796129	0	42	-1.0	-48.04	347.00	0.40	-47.64
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004796130	0	40	-1.0	-47.42	323.57	1.38	-46.04
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004796131	0	34	-1.0	-49.04	297.13	0.43	-48.61
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004796132	0	33	-1.0	-46.64	295.39	-0.16	-46.80
COCCN(C)S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004796133	0	34	-1.0	-48.40	299.65	0.26	-48.14
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004796134	0	42	-1.0	-46.73	326.10	1.14	-45.59
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004796135	0	39	-1.0	-47.46	322.80	0.82	-46.64
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004796136	0	33	-1.0	-52.61	289.08	-0.26	-52.87
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796137	0	39	-1.0	-46.15	321.21	0.31	-45.84
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004796138	0	40	-1.0	-48.26	329.76	1.32	-46.94
CCN1C=CC(C(=O)[N-]S(=O)(=O)N(C)CCOC)=N1	REAL250004796139	0	36	-1.0	-57.79	317.06	-0.91	-58.70
COCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004796140	0	30	-1.0	-46.12	271.35	-0.99	-47.11
COCCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004796141	0	40	-1.0	-48.53	333.17	1.45	-47.08
COCCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004796142	0	34	-1.0	-46.84	294.76	-1.80	-48.64
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004796143	0	35	-1.0	-45.56	301.04	-0.85	-46.41
COCCN(C)S(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004796144	0	40	-1.0	-47.43	337.87	-0.72	-48.15
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004796145	0	36	-1.0	-55.79	316.31	-1.06	-56.85
COCCN(C)S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004796146	0	36	-1.0	-44.19	304.70	0.08	-44.11
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004796147	0	34	-1.0	-48.37	307.21	-1.06	-49.43
COCCN(C)S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004796148	0	36	-1.0	-46.87	318.11	0.25	-46.62
COCCN(C)S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004796149	0	33	-1.0	-44.39	289.10	-0.28	-44.67
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004796150	0	42	-1.0	-47.42	337.28	1.34	-46.08
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004796151	0	40	-1.0	-49.66	336.63	1.58	-48.08
COCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004796152	0	35	-1.0	-49.90	300.95	-1.84	-51.74
CCCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796153	0	41	-1.0	-47.93	330.42	0.64	-47.29
COCCN(C)S(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004796154	0	42	-1.0	-48.60	337.85	1.14	-47.46
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004796155	0	37	-1.0	-47.59	306.66	0.73	-46.86
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004796156	0	40	-1.0	-47.89	323.51	1.30	-46.59
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004796157	0	36	-1.0	-49.03	315.57	-0.05	-49.08
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796158	0	41	-1.0	-45.52	341.22	1.00	-44.52
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004796159	0	39	-1.0	-48.79	317.70	0.44	-48.35
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796160	0	40	-1.0	-51.97	324.60	0.45	-51.52
COCCN(C)S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004796161	0	33	-1.0	-53.84	301.85	-1.16	-55.00
CCCC=CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796162	0	36	-1.0	-48.05	310.44	0.34	-47.71
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004796163	0	32	-1.0	-58.01	292.20	-1.24	-59.25
COCCN(C)S(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004796164	0	33	-1.0	-50.46	293.50	-0.84	-51.30
COCCN(C)S(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004796165	0	37	-1.0	-47.11	317.71	-2.27	-49.38
CCCC(OCC)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796166	0	42	-1.0	-49.56	347.04	0.66	-48.90
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004796167	0	37	-1.0	-46.97	314.37	-1.55	-48.52
CCOC(C(=O)[N-]S(=O)(=O)N(C)CCOC)C1CC1	REAL250004796168	0	40	-1.0	-50.45	338.29	1.05	-49.40
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004796169	0	32	-1.0	-41.57	280.79	-1.03	-42.60
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004796170	0	32	-1.0	-51.13	297.76	-1.65	-52.78
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004796171	0	32	-1.0	-50.84	285.96	-4.38	-55.22
COCCN(C)S(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004796172	0	36	-1.0	-46.74	316.19	0.74	-46.00
COCCN(C)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004796172	1	37	0.0	-43.86	318.56	1.22	-42.64
CCOC1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CCC1	REAL250004796173	0	40	-1.0	-48.39	330.46	-0.59	-48.98
COCCN(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004796174	0	40	-1.0	-48.69	333.32	0.50	-48.19
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004796175	0	35	-1.0	-47.57	300.42	-1.63	-49.20
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004796176	0	37	-1.0	-52.36	306.83	0.96	-51.40
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004796177	0	37	-1.0	-48.65	312.83	0.83	-47.82
COCCN(C)S(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004796178	0	36	-1.0	-49.98	316.25	-0.92	-50.90
CCOC(C(=O)[N-]S(=O)(=O)N(C)CCOC)C(C)C	REAL250004796179	0	42	-1.0	-48.94	342.72	1.03	-47.91
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004796180	0	39	-1.0	-45.21	325.39	-2.06	-47.27
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004796181	0	32	-1.0	-44.95	288.28	-1.47	-46.42
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796182	0	35	-1.0	-45.38	309.77	-0.74	-46.12
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796183	0	39	-1.0	-44.49	327.15	-2.67	-47.16
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004796184	0	33	-1.0	-51.02	292.76	-0.45	-51.47
COCCN(C)S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004796185	0	35	-1.0	-51.14	306.40	-1.77	-52.91
COCCN(C)S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004796186	0	40	-1.0	-50.71	323.76	1.29	-49.42
CCOC(C)(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796187	0	39	-1.0	-50.33	322.56	-0.35	-50.68
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004796188	0	40	-1.0	-48.93	333.02	1.63	-47.30
COCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004796189	0	37	-1.0	-45.95	312.39	-1.69	-47.64
COCCN(C)S(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004796190	0	40	-1.0	-49.27	326.67	1.70	-47.57
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004796191	0	40	-1.0	-49.45	327.94	1.24	-48.21
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796192	0	39	-1.0	-44.82	325.98	-0.07	-44.89
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004796193	0	31	-1.0	-52.42	282.68	-2.42	-54.84
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004796194	0	40	-1.0	-44.91	331.28	-0.91	-45.82
COCC=CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796195	0	34	-1.0	-49.13	301.20	-2.17	-51.30
COCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004796196	0	31	-1.0	-43.22	295.45	-1.01	-44.23
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004796197	0	32	-1.0	-52.73	287.62	-1.62	-54.35
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004796198	0	40	-1.0	-49.12	333.88	1.67	-47.45
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004796199	0	31	-1.0	-50.88	285.47	-3.85	-54.73
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004796200	0	35	-1.0	-49.22	311.69	-3.23	-52.45
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004796201	0	33	-1.0	-51.07	296.12	-0.84	-51.91
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004796202	0	37	-1.0	-61.36	313.16	-2.18	-63.54
COCCN(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004796203	0	36	-1.0	-47.81	311.61	-4.01	-51.82
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004796204	0	33	-1.0	-47.94	291.02	-1.47	-49.41
CCCC(CC)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796205	0	41	-1.0	-45.90	330.28	1.51	-44.39
COCCN(C)S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004796206	0	38	-1.0	-50.30	329.72	1.93	-48.37
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004796207	0	40	-1.0	-47.40	322.36	1.22	-46.18
COCCN(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004796208	0	37	-1.0	-46.91	317.59	-3.45	-50.36
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004796209	0	40	-1.0	-46.85	338.77	1.99	-44.86
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796210	0	39	-1.0	-44.29	316.12	0.48	-43.81
COCCN(C)S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004796211	0	34	-1.0	-49.37	299.21	-0.68	-50.05
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004796212	0	37	-1.0	-50.43	311.10	-0.62	-51.05
C=C1CCC(C(=O)[N-]S(=O)(=O)N(C)CCOC)CC1	REAL250004796213	0	40	-1.0	-47.44	328.70	1.17	-46.27
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004796214	0	40	-1.0	-48.84	322.52	0.05	-48.79
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004796215	0	40	-1.0	-47.95	323.11	1.73	-46.22
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004796216	0	37	-1.0	-48.11	308.95	1.19	-46.92
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004796217	0	36	-1.0	-57.60	317.05	0.05	-57.55
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004796218	0	40	-1.0	-48.78	326.47	1.12	-47.66
C#CCSCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796219	0	32	-1.0	-48.34	304.57	0.04	-48.30
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004796220	0	31	-1.0	-57.00	283.37	-2.12	-59.12
COCCN(C)S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004796221	0	36	-1.0	-47.33	302.87	-0.27	-47.60
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796222	0	40	-1.0	-45.63	336.27	-0.41	-46.04
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004796223	0	32	-1.0	-45.64	289.26	-1.42	-47.06
COCCN(C)S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004796224	0	34	-1.0	-44.48	305.20	-1.66	-46.14
COCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004796225	0	37	-1.0	-56.00	310.15	1.55	-54.45
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004796226	0	40	-1.0	-47.11	326.26	1.36	-45.75
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004796227	0	37	-1.0	-48.70	309.56	0.49	-48.21
CCCCC1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CC1	REAL250004796228	0	42	-1.0	-50.13	348.46	1.86	-48.27
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004796229	0	35	-1.0	-53.73	310.43	-0.63	-54.36
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004796230	0	35	-1.0	-47.51	311.20	-0.64	-48.15
C=CC(CC)CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796231	0	39	-1.0	-45.10	325.81	0.79	-44.31
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796232	0	40	-1.0	-45.85	333.75	-1.03	-46.88
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004796233	0	37	-1.0	-48.40	318.16	-1.46	-49.86
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004796234	0	30	-1.0	-45.01	280.66	-1.41	-46.42
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004796235	0	39	-1.0	-49.98	320.07	0.76	-49.22
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004796236	0	37	-1.0	-47.23	309.45	0.48	-46.75
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004796237	0	40	-1.0	-47.29	324.42	-1.32	-48.61
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004796238	0	35	-1.0	-58.72	310.31	-2.27	-60.99
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004796239	0	34	-1.0	-39.34	300.46	-2.18	-41.52
CNC(=O)CCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796240	0	36	-1.0	-47.50	313.88	-3.50	-51.00
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004796241	0	38	-1.0	-48.57	316.20	-0.98	-49.55
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004796242	0	42	-1.0	-46.35	347.40	1.67	-44.68
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004796243	0	40	-1.0	-52.72	329.54	-0.73	-53.45
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004796244	0	40	-1.0	-47.91	318.82	1.21	-46.70
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004796245	0	38	-1.0	-48.69	314.78	-0.90	-49.59
COCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004796246	0	36	-1.0	-49.05	319.08	-0.08	-49.13
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004796247	0	39	-1.0	-46.31	323.72	0.88	-45.43
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004796248	0	33	-1.0	-46.76	287.62	-0.43	-47.19
COCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004796249	0	37	-1.0	-49.57	324.21	1.68	-47.89
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004796250	0	35	-1.0	-46.48	310.40	-0.86	-47.34
COCCN(C)S(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004796251	0	37	-1.0	-50.87	314.82	-0.16	-51.03
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004796252	0	32	-1.0	-45.52	299.54	-1.30	-46.82
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004796253	0	33	-1.0	-48.33	292.76	-0.22	-48.55
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004796254	0	35	-1.0	-41.89	299.69	-0.53	-42.42
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004796255	0	35	-1.0	-55.52	299.58	0.29	-55.23
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004796256	0	36	-1.0	-49.00	308.70	0.35	-48.65
C=C(C)CCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796257	0	39	-1.0	-46.16	331.68	0.96	-45.20
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004796258	0	31	-1.0	-43.54	287.99	-0.74	-44.28
COCCN(C)S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004796259	0	39	-1.0	-47.82	332.06	-1.55	-49.37
COCCN(C)S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004796260	0	34	-1.0	-48.00	304.86	-0.64	-48.64
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004796261	0	31	-1.0	-59.32	282.42	-0.49	-59.81
C=C(C)CCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796262	0	36	-1.0	-45.74	309.92	0.17	-45.57
CCC(C(=O)[N-]S(=O)(=O)N(C)CCOC)C(C)C	REAL250004796263	0	41	-1.0	-46.38	321.26	0.97	-45.41
COCCN(C)S(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004796264	0	39	-1.0	-48.14	321.95	0.73	-47.41
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004796265	0	35	-1.0	-45.08	310.66	-0.63	-45.71
COCCN(C)S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004796266	0	38	-1.0	-49.54	317.99	-0.90	-50.44
COCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004796267	0	37	-1.0	-43.72	315.16	-1.73	-45.45
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004796268	0	34	-1.0	-50.32	299.07	0.50	-49.82
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)CCOC)OC=N1	REAL250004796269	0	35	-1.0	-48.19	308.50	-3.47	-51.66
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004796270	0	32	-1.0	-53.03	294.56	-1.82	-54.85
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004796271	0	42	-1.0	-49.61	336.55	0.90	-48.71
COCCN(C)S(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004796272	0	39	-1.0	-45.09	332.88	0.85	-44.24
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004796273	0	33	-1.0	-47.66	287.63	-0.42	-48.08
CCC(F)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796274	0	32	-1.0	-44.78	282.23	-1.00	-45.78
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004796275	0	39	-1.0	-49.40	314.89	0.44	-48.96
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796276	0	37	-1.0	-56.62	318.92	-0.19	-56.81
C#CC1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CCCC1	REAL250004796277	0	38	-1.0	-49.67	322.36	0.98	-48.69
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004796278	0	37	-1.0	-60.80	316.04	0.16	-60.64
CCC(CCOC)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796279	0	42	-1.0	-47.45	342.46	-0.19	-47.64
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004796280	0	36	-1.0	-47.60	314.54	-1.31	-48.91
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004796281	0	35	-1.0	-48.58	298.83	-1.14	-49.72
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796282	0	37	-1.0	-52.30	316.78	1.39	-50.91
COCCN(C)S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004796283	0	33	-1.0	-47.11	291.94	-4.98	-52.09
COCCN(C)S(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004796284	0	37	-1.0	-47.05	317.07	-3.32	-50.37
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004796285	0	30	-1.0	-43.52	271.48	-0.94	-44.46
COCCN(C)S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004796286	0	31	-1.0	-47.24	284.59	-2.65	-49.89
COCCN(C)S(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004796287	0	39	-1.0	-46.14	327.21	0.92	-45.22
COCCN(C)S(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004796288	0	38	-1.0	-47.99	332.77	-0.07	-48.06
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004796289	0	38	-1.0	-44.07	319.27	-0.35	-44.42
CCCC(CC)CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796290	0	44	-1.0	-46.90	350.25	1.59	-45.31
COCCN(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004796291	0	34	-1.0	-47.17	310.25	0.59	-46.58
COCCN(C)S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004796292	0	34	-1.0	-48.58	299.83	0.37	-48.21
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004796293	0	35	-1.0	-51.36	306.63	-4.24	-55.60
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004796294	0	33	-1.0	-49.78	302.13	-1.83	-51.61
COCCN(C)S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004796295	0	36	-1.0	-44.97	313.81	0.54	-44.43
COCCN(C)S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004796296	0	32	-1.0	-45.30	286.65	-5.22	-50.52
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004796297	0	32	-1.0	-46.35	288.84	-5.34	-51.69
CCC(CC(=O)[N-]S(=O)(=O)N(C)CCOC)C1CC1	REAL250004796298	0	42	-1.0	-46.14	339.96	1.59	-44.55
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004796299	0	37	-1.0	-49.61	315.62	1.08	-48.53
COCCN(C)S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004796300	0	37	-1.0	-44.38	320.16	-0.99	-45.37
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004796301	0	35	-1.0	-45.03	312.27	-3.64	-48.67
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004796302	0	36	-1.0	-44.91	306.99	0.11	-44.80
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004796303	0	42	-1.0	-48.96	336.92	1.20	-47.76
CCSC(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796304	0	36	-1.0	-48.34	317.24	0.08	-48.26
COCCN(C)S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004796305	0	38	-1.0	-50.72	319.17	-1.85	-52.57
CCC1(C)CC(C(=O)[N-]S(=O)(=O)N(C)CCOC)C1	REAL250004796306	0	42	-1.0	-48.56	338.40	1.20	-47.36
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004796307	0	35	-1.0	-44.88	303.90	-0.21	-45.09
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004796308	0	33	-1.0	-52.82	286.82	-0.11	-52.93
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004796309	0	32	-1.0	-43.47	295.04	-1.01	-44.48
COCCN(C)S(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004796310	0	36	-1.0	-48.85	321.70	-1.15	-50.00
CCN1C=NC(C(=O)[N-]S(=O)(=O)N(C)CCOC)=N1	REAL250004796311	0	35	-1.0	-60.26	312.06	-0.30	-60.56
COCCN(C)S(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004796312	0	38	-1.0	-44.92	319.18	0.24	-44.68
C=C(Cl)CCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796313	0	33	-1.0	-44.38	305.59	0.05	-44.33
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004796314	0	42	-1.0	-47.20	338.41	1.45	-45.75
COCCN(C)S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004796315	0	42	-1.0	-46.18	345.49	1.82	-44.36
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004796316	0	42	0.0	-53.39	335.29	0.50	-52.89
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004796316	1	42	0.0	-41.22	329.16	0.72	-40.50
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCN(C)C1	REAL250004796316	1	41	-1.0	-46.73	332.57	-1.84	-48.57
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796317	0	42	-1.0	-44.52	336.61	1.18	-43.34
CCC(CC(=O)[N-]S(=O)(=O)N(C)CCOC)OC	REAL250004796318	0	39	-1.0	-47.46	323.50	-0.75	-48.21
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004796319	0	38	-1.0	-41.54	319.85	-0.35	-41.89
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004796320	0	39	-1.0	-48.45	326.63	0.96	-47.49
COCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004796321	0	38	-1.0	-46.16	320.21	-1.38	-47.54
COCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004796322	0	35	-1.0	-50.82	298.30	-1.88	-52.70
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004796323	0	37	-1.0	-47.45	308.17	0.62	-46.83
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004796324	0	35	-1.0	-46.82	304.91	-0.66	-47.48
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004796325	0	42	-1.0	-47.93	342.75	1.44	-46.49
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004796326	0	34	-1.0	-45.45	303.91	-0.82	-46.27
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004796327	0	36	-1.0	-40.13	311.75	-0.42	-40.55
COCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004796328	0	37	-1.0	-49.57	324.21	1.68	-47.89
COCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004796329	0	38	-1.0	-50.60	320.08	-1.35	-51.95
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004796330	0	36	-1.0	-48.05	307.16	0.11	-47.94
CCSCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796331	0	33	-1.0	-47.28	298.79	-0.49	-47.77
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004796332	0	37	-1.0	-51.01	311.61	-0.41	-51.42
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)CCOC)=C1	REAL250004796333	0	35	-1.0	-52.77	319.06	1.76	-51.01
COCCN(C)S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004796334	0	38	-1.0	-51.23	314.62	-1.29	-52.52
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004796335	0	37	-1.0	-48.08	319.62	0.92	-47.16
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004796336	0	37	-1.0	-44.37	320.18	0.39	-43.98
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004796337	0	40	-1.0	-52.57	325.43	2.21	-50.36
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004796338	0	40	-1.0	-47.14	329.12	1.24	-45.90
CC[C@H](CC(=O)[N-]S(=O)(=O)N(C)CCOC)C(C)C	REAL250004796339	0	44	-1.0	-46.55	337.54	1.11	-45.44
COCCN(C)S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004796340	0	37	-1.0	-53.45	307.29	1.73	-51.72
COCCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004796341	0	38	-1.0	-50.16	324.43	-0.94	-51.10
CCC=CC=CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796342	0	37	-1.0	-48.56	324.12	1.00	-47.56
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004796343	0	37	-1.0	-46.94	310.30	0.71	-46.23
COCCN(C)S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004796344	0	38	-1.0	-47.01	325.35	0.66	-46.35
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004796345	0	33	-1.0	-47.31	293.14	-2.17	-49.48
COCCN(C)S(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004796346	0	34	-1.0	-47.85	304.22	-2.43	-50.28
COCCN(C)S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004796347	0	35	-1.0	-47.74	308.65	-2.51	-50.25
COCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004796348	0	34	-1.0	-55.54	300.50	0.51	-55.03
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004796349	0	31	-1.0	-49.91	289.80	-2.05	-51.96
COCCN(C)S(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004796350	0	34	-1.0	-48.51	306.58	-2.78	-51.29
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004796351	0	40	-1.0	-47.36	326.16	1.51	-45.85
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004796352	0	35	-1.0	-48.86	298.86	-1.62	-50.48
C=CC1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CCC1	REAL250004796353	0	37	-1.0	-49.80	309.21	0.76	-49.04
COCCN(C)S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004796354	0	38	-1.0	-47.31	314.24	-1.43	-48.74
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004796355	0	37	-1.0	-50.04	312.79	0.76	-49.28
COCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004796356	0	36	-1.0	-47.38	319.25	-0.06	-47.44
COCCN(C)S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004796357	0	31	-1.0	-46.64	282.87	-1.37	-48.01
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004796358	0	40	-1.0	-44.81	326.86	-1.17	-45.98
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004796359	0	33	-1.0	-49.19	287.11	-1.74	-50.93
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004796360	0	37	-1.0	-53.85	307.45	1.51	-52.34
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004796361	0	35	-1.0	-54.74	309.13	-0.66	-55.40
COCCN(C)S(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004796362	0	40	-1.0	-51.62	330.81	-0.24	-51.86
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004796363	0	36	-1.0	-58.43	314.99	-1.30	-59.73
CCCOCCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796364	0	42	-1.0	-47.34	352.79	-0.21	-47.55
COCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004796365	0	38	-1.0	-54.05	328.81	-0.98	-55.03
COCCN(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004796366	0	40	-1.0	-47.42	321.51	-0.06	-47.48
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004796367	0	40	-1.0	-47.07	334.54	1.64	-45.43
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796368	0	44	-1.0	-47.01	349.82	1.41	-45.60
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004796369	0	30	-1.0	-46.68	276.18	-0.84	-47.52
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004796370	0	30	-1.0	-46.20	276.27	-0.83	-47.03
COCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004796371	0	37	-1.0	-54.80	314.96	1.04	-53.76
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004796372	0	33	-1.0	-53.09	294.82	-0.59	-53.68
COCCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004796373	0	36	-1.0	-45.68	304.96	0.23	-45.45
COCCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004796374	0	37	-1.0	-44.98	313.32	-1.72	-46.70
COCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004796375	0	35	-1.0	-45.86	298.48	-2.02	-47.88
COCCN(C)S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004796376	0	36	-1.0	-49.58	307.84	0.16	-49.42
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004796377	0	37	-1.0	-49.79	306.35	-1.87	-51.66
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004796378	0	37	-1.0	-53.09	319.43	1.94	-51.15
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004796379	0	33	-1.0	-53.60	290.10	-0.23	-53.83
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004796380	0	33	-1.0	-39.85	303.14	-1.29	-41.14
COCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004796381	0	39	-1.0	-47.71	330.28	0.26	-47.45
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004796382	0	38	-1.0	-49.82	320.84	-0.07	-49.89
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004796383	0	40	-1.0	-49.15	324.40	1.02	-48.13
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004796384	0	40	-1.0	-50.53	326.81	1.45	-49.08
COCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004796385	0	38	-1.0	-45.90	319.77	0.28	-45.62
COCCN(C)S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004796386	0	32	-1.0	-51.15	289.24	0.05	-51.10
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004796387	0	40	-1.0	-49.73	333.55	-3.31	-53.04
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004796388	0	42	0.0	-56.13	339.48	0.63	-55.50
C#CCOCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796389	0	32	-1.0	-50.43	294.63	-0.93	-51.36
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004796390	0	32	-1.0	-53.83	288.31	0.38	-53.45
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004796391	0	31	-1.0	-46.08	281.39	-5.23	-51.31
COCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004796392	0	30	-1.0	-45.32	291.69	-0.91	-46.23
COCCN(C)S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004796393	0	38	-1.0	-49.72	311.84	1.12	-48.60
COCCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004796394	0	37	-1.0	-48.54	316.27	0.91	-47.63
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004796395	0	37	-1.0	-58.32	320.15	0.55	-57.77
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004796396	0	32	-1.0	-48.17	291.02	-4.08	-52.25
CCCCCCOCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796397	0	43	-1.0	-52.09	352.74	4.45	-47.64
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C(Cl)O1	REAL250004796398	0	28	-1.0	-49.26	268.67	1.99	-47.27
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004796399	0	35	-1.0	-56.81	305.21	2.42	-54.39
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004796400	0	34	-1.0	-49.50	302.96	3.80	-45.70
O=C([N-]S(=O)(=O)C1CCCC1)C1CCOCC1	REAL250004796401	0	35	-1.0	-51.63	284.79	1.21	-50.42
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C(F)C(F)=C1	REAL250004796402	0	31	-1.0	-46.41	281.88	3.60	-42.81
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796403	0	34	-1.0	-55.51	300.47	3.75	-51.76
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004796404	0	35	-1.0	-54.83	306.06	3.58	-51.25
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796405	0	32	-1.0	-53.80	290.04	3.87	-49.93
O=C(CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004796406	0	34	-1.0	-49.44	298.59	4.14	-45.30
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796407	0	40	-1.0	-51.14	311.41	4.31	-46.83
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004796408	0	38	-1.0	-54.14	321.90	4.54	-49.60
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC(F)=CC(F)=C1	REAL250004796409	0	31	-1.0	-46.96	282.49	3.62	-43.34
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796410	0	38	-1.0	-55.76	319.89	3.42	-52.34
O=C(CN1CCSC1=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796411	0	33	-1.0	-57.23	296.06	1.43	-55.80
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C(C)S1	REAL250004796412	0	34	-1.0	-54.42	300.35	3.90	-50.52
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004796413	0	37	-1.0	-51.80	312.98	4.74	-47.06
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1F	REAL250004796414	0	34	-1.0	-54.29	295.89	4.19	-50.10
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC=C1C	REAL250004796415	0	38	-1.0	-55.53	318.72	3.52	-52.01
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004796416	0	34	-1.0	-49.71	296.30	0.21	-49.50
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796417	0	37	-1.0	-52.39	317.13	3.82	-48.57
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2CCC1C2	REAL250004796418	0	38	-1.0	-52.92	297.96	3.93	-48.99
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1Cl	REAL250004796419	0	31	-1.0	-54.79	282.19	3.96	-50.83
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C(F)C=C1	REAL250004796420	0	31	-1.0	-49.84	275.60	3.55	-46.29
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C(Cl)C=C1	REAL250004796421	0	31	-1.0	-50.16	285.92	4.00	-46.16
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CN=C1	REAL250004796422	0	30	-1.0	-52.26	264.17	1.72	-50.54
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1CCCC1	REAL250004796423	0	31	-1.0	-50.21	281.80	3.18	-47.03
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C([N+](=O)[O-])C=C1	REAL250004796424	0	33	-1.0	-45.90	297.38	4.15	-41.75
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)SC=C1	REAL250004796425	0	31	-1.0	-52.78	277.75	3.04	-49.74
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)S1	REAL250004796426	0	31	-1.0	-54.71	282.19	3.20	-51.51
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC(Cl)=C1	REAL250004796427	0	31	-1.0	-53.40	285.93	3.99	-49.41
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1CCCC1	REAL250004796428	0	32	-1.0	-54.47	284.14	2.76	-51.71
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004796429	0	35	-1.0	-54.49	298.61	2.80	-51.69
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1F	REAL250004796430	0	31	-1.0	-59.64	274.22	3.54	-56.10
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004796431	0	31	-1.0	-55.93	269.20	3.48	-52.45
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004796432	0	37	-1.0	-50.10	313.57	4.88	-45.22
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCCC1	REAL250004796433	0	37	-1.0	-51.17	294.34	3.64	-47.53
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004796434	0	40	-1.0	-55.10	329.36	5.40	-49.70
O=C([N-]S(=O)(=O)C1CCCC1)C1=CSC=C1	REAL250004796435	0	28	-1.0	-54.16	260.83	2.35	-51.81
O=C(CCC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004796436	0	37	-1.0	-48.11	319.38	4.94	-43.17
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=CO1	REAL250004796437	0	31	-1.0	-53.47	270.40	2.14	-51.33
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796438	0	35	-1.0	-51.91	287.39	3.59	-48.32
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796439	0	38	-1.0	-57.74	324.26	3.20	-54.54
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC2=C(N1)SC=C2	REAL250004796440	0	32	-1.0	-51.91	293.26	2.30	-49.61
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796441	0	32	-1.0	-53.18	290.33	3.85	-49.33
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)C2CCCC2)C1(C)C	REAL250004796442	0	44	-1.0	-54.44	346.24	5.46	-48.98
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796443	0	40	-1.0	-51.04	334.38	5.55	-45.49
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796444	0	35	-1.0	-58.25	298.68	2.78	-55.47
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004796445	0	38	-1.0	-51.57	321.08	3.37	-48.20
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C2OCOC2=C1	REAL250004796446	0	34	-1.0	-53.69	295.23	2.16	-51.53
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004796447	0	32	-1.0	-49.25	290.01	3.88	-45.37
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796448	0	34	-1.0	-53.98	285.68	4.09	-49.89
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796449	0	37	-1.0	-55.03	306.65	4.78	-50.25
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796450	0	37	-1.0	-56.54	312.47	4.81	-51.73
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796451	0	40	-1.0	-50.75	317.27	4.46	-46.29
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004796452	0	38	-1.0	-54.03	320.46	3.73	-50.30
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC(F)=C1	REAL250004796453	0	31	-1.0	-54.01	275.61	3.55	-50.46
O=C(CC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004796454	0	34	-1.0	-48.37	297.98	4.13	-44.24
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CS1	REAL250004796455	0	28	-1.0	-53.28	260.85	2.40	-50.88
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C(F)C=C1F	REAL250004796456	0	31	-1.0	-52.68	280.61	3.61	-49.07
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)C=C1C	REAL250004796457	0	40	-1.0	-52.83	329.99	5.27	-47.56
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796458	0	40	-1.0	-55.42	333.46	2.86	-52.56
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=NN1C	REAL250004796459	0	34	-1.0	-54.35	289.12	1.62	-52.73
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796460	0	40	-1.0	-50.80	335.65	3.10	-47.70
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796461	0	37	-1.0	-48.85	315.21	1.89	-46.96
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004796462	0	33	-1.0	-58.82	286.64	2.19	-56.63
O=C([N-]S(=O)(=O)C1CCCC1)C1=C2N=CC=CN2N=C1	REAL250004796463	0	33	-1.0	-68.14	292.90	2.32	-65.82
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004796464	0	37	-1.0	-55.50	312.09	4.92	-50.58
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(C)=C1	REAL250004796465	0	37	-1.0	-54.02	307.08	4.77	-49.25
O=C(CC1=CC=CC=C1F)[N-]S(=O)(=O)C1CCCC1	REAL250004796466	0	34	-1.0	-54.73	296.98	4.10	-50.63
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796467	0	38	-1.0	-54.53	320.57	4.57	-49.96
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796468	0	34	-1.0	-56.58	290.60	4.15	-52.43
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1C	REAL250004796469	0	37	-1.0	-57.21	307.57	4.69	-52.52
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796470	0	38	-1.0	-55.25	318.36	4.42	-50.83
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796471	0	38	-1.0	-53.65	321.09	3.37	-50.28
O=C(CCC1CCCCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796472	0	43	-1.0	-50.45	333.76	5.04	-45.41
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CCCC2)S1	REAL250004796473	0	33	-1.0	-52.46	294.30	1.84	-50.62
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004796474	0	31	-1.0	-53.46	274.07	1.17	-52.29
O=C([N-]S(=O)(=O)C1CCCC1)C1CC=CCC1	REAL250004796475	0	35	-1.0	-51.32	285.58	3.52	-47.80
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C(C)O1	REAL250004796476	0	34	-1.0	-54.49	291.84	2.97	-51.52
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796477	0	38	-1.0	-54.47	319.04	5.11	-49.36
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796478	0	38	-1.0	-54.62	321.90	4.54	-50.08
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C(Cl)S1	REAL250004796479	0	28	-1.0	-48.73	277.39	3.03	-45.70
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796480	0	38	-1.0	-54.06	322.91	5.24	-48.82
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796481	0	37	-1.0	-51.88	308.35	4.56	-47.32
O=C(CN1C=CC=CC1=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796482	0	34	-1.0	-61.01	295.75	2.69	-58.32
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C2CCCC2=C1	REAL250004796483	0	38	-1.0	-56.82	315.20	5.38	-51.44
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004796484	0	38	-1.0	-55.55	324.26	3.22	-52.33
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004796485	0	35	-1.0	-56.74	303.69	0.27	-56.47
O=C(CCC1=CC=CC=C1F)[N-]S(=O)(=O)C1CCCC1	REAL250004796486	0	37	-1.0	-53.66	318.54	4.91	-48.75
N#CCSCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796487	0	29	-1.0	-52.28	276.05	2.15	-50.13
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC2=CC=CC=C2O1	REAL250004796488	0	34	-1.0	-55.74	298.67	3.77	-51.97
CC(CC(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004796489	0	40	-1.0	-49.58	327.02	5.28	-44.30
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796490	0	32	-1.0	-55.90	273.73	3.33	-52.57
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC2=C(CCC2)S1	REAL250004796491	0	35	-1.0	-55.36	306.73	4.42	-50.94
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004796492	0	38	-1.0	-53.98	322.90	5.25	-48.73
COC(=O)NCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796493	0	32	-1.0	-45.64	281.67	-1.81	-47.45
CSC(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796494	0	31	-1.0	-51.76	273.68	2.09	-49.67
CCSCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796495	0	34	-1.0	-47.43	298.37	3.21	-44.22
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004796496	0	34	-1.0	-54.79	295.48	2.99	-51.80
NC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796497	0	35	-1.0	-66.01	304.17	0.27	-65.74
CN1CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1=O	REAL250004796498	0	38	-1.0	-50.31	310.95	1.64	-48.67
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=CC1=O	REAL250004796499	0	34	-1.0	-48.21	294.13	2.29	-45.92
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796500	0	38	-1.0	-53.33	317.54	3.35	-49.98
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=NN1C	REAL250004796501	0	37	-1.0	-54.57	311.93	2.35	-52.22
CCCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=NN1C	REAL250004796502	0	40	-1.0	-55.48	332.98	3.13	-52.35
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796503	0	34	-1.0	-49.12	293.71	1.11	-48.01
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1CCCC1	REAL250004796504	0	38	-1.0	-52.31	309.48	2.18	-50.13
O=C([N-]S(=O)(=O)C1CCCC1)C1COCCO1	REAL250004796505	0	33	-1.0	-51.74	277.28	0.35	-51.39
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796506	0	33	-1.0	-47.52	286.28	2.77	-44.75
O=C(COC1CCCCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796507	0	41	-1.0	-53.73	328.04	3.97	-49.76
CCOCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796508	0	37	-1.0	-51.17	309.19	1.89	-49.28
CC(C)OCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796509	0	37	-1.0	-47.85	307.97	1.87	-45.98
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796510	0	35	-1.0	-55.23	302.68	1.09	-54.14
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796511	0	32	-1.0	-59.94	275.02	1.93	-58.01
O=C([N-]S(=O)(=O)C1CCCC1)C1=NOC2=C1CCCC2	REAL250004796512	0	37	-1.0	-57.60	308.45	3.34	-54.26
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C([N+](=O)[O-])N1	REAL250004796513	0	31	-1.0	-44.24	286.14	2.70	-41.54
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796514	0	35	-1.0	-51.21	303.95	2.22	-48.99
O=C(COCC1CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796515	0	35	-1.0	-53.65	297.81	2.89	-50.76
CC(C)(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796516	0	40	-1.0	-49.55	332.61	2.25	-47.30
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004796517	0	34	-1.0	-56.00	290.60	4.16	-51.84
O=C(CC1CCCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796518	0	37	-1.0	-51.17	294.76	3.68	-47.49
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796519	0	38	-1.0	-61.36	318.85	4.79	-56.57
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1C	REAL250004796520	0	37	-1.0	-55.17	302.07	4.65	-50.52
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004796521	0	31	-1.0	-49.75	281.56	3.01	-46.74
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796522	0	42	-1.0	-49.44	329.69	5.20	-44.24
N#CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796523	0	35	-1.0	-60.46	311.44	4.65	-55.81
CCC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004796524	0	40	-1.0	-51.50	324.77	5.88	-45.62
CCCCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796525	0	39	-1.0	-49.28	318.16	4.20	-45.08
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796526	0	38	-1.0	-52.18	325.66	-0.26	-52.44
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796527	0	34	-1.0	-56.89	292.67	-0.58	-57.47
O=C(CC1CCCO1)[N-]S(=O)(=O)C1CCCC1	REAL250004796528	0	35	-1.0	-56.45	287.67	2.10	-54.35
COCCSCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796529	0	35	-1.0	-49.13	310.37	1.49	-47.64
CCOC1CC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796530	0	35	-1.0	-49.43	298.25	1.77	-47.66
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796531	0	32	-1.0	-45.88	276.05	2.07	-43.81
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796532	0	35	-1.0	-45.65	294.84	2.75	-42.90
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796533	0	38	-1.0	-46.50	314.95	3.56	-42.94
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796534	0	34	-1.0	-47.87	291.10	-0.39	-48.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004796535	0	31	-1.0	-55.01	274.00	2.20	-52.81
O=C([N-]S(=O)(=O)C1CCCC1)C1(C2=CC=CC=C2)CC1	REAL250004796536	0	38	-1.0	-52.65	313.26	5.90	-46.75
C=CCSCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796537	0	32	-1.0	-50.72	289.50	2.97	-47.75
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)OC=C1	REAL250004796538	0	31	-1.0	-54.91	269.50	2.02	-52.89
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2)=C(C)O1	REAL250004796539	0	37	-1.0	-57.34	316.93	3.63	-53.71
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N1C	REAL250004796540	0	35	-1.0	-57.04	292.58	3.80	-53.24
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004796541	0	35	-1.0	-55.35	307.66	1.26	-54.09
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796542	0	35	-1.0	-57.35	305.38	4.43	-52.92
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796543	0	34	-1.0	-50.23	292.24	4.18	-46.05
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C2OCCC2=C1	REAL250004796544	0	36	-1.0	-54.60	305.09	3.33	-51.27
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC(C2CC2)=NN1	REAL250004796545	0	35	-1.0	-49.44	302.18	1.88	-47.56
CC(CC(=O)[N-]S(=O)(=O)C1CCCC1)CC(C)(C)C	REAL250004796546	0	45	-1.0	-49.55	338.11	4.60	-44.95
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C(C)N1C	REAL250004796547	0	38	-1.0	-61.16	313.59	3.94	-57.22
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1CCCC1	REAL250004796548	0	34	-1.0	-50.30	293.73	2.99	-47.31
O=C(CCC1=CC=CS1)[N-]S(=O)(=O)C1CCCC1	REAL250004796549	0	34	-1.0	-49.79	303.20	3.96	-45.83
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004796550	0	35	-1.0	-53.85	309.25	4.49	-49.36
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796551	0	33	-1.0	-49.53	290.30	2.25	-47.28
O=C(COCC1=CC=CC=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004796552	0	38	-1.0	-54.83	326.04	4.35	-50.48
O=C(COC1CCCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796553	0	38	-1.0	-53.83	311.08	3.35	-50.48
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796554	0	37	-1.0	-47.57	311.69	0.43	-47.14
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004796555	0	34	-1.0	-49.64	293.97	2.04	-47.60
CN(CC(=O)[N-]S(=O)(=O)C1CCCC1)S(C)(=O)=O	REAL250004796556	0	35	-1.0	-65.42	309.91	-1.43	-66.85
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796557	0	34	-1.0	-58.15	289.14	1.12	-57.03
CC(C)SCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796558	0	34	-1.0	-51.10	294.97	3.04	-48.06
CCCCSCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796559	0	37	-1.0	-50.32	319.69	3.99	-46.33
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC(F)=CC=C1F	REAL250004796560	0	31	-1.0	-54.05	280.76	3.61	-50.44
CC1=CC(OCC(=O)[N-]S(=O)(=O)C2CCCC2)=NO1	REAL250004796561	0	34	-1.0	-55.29	300.32	0.80	-54.49
O=C(CCN1C=CC=CC1=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796562	0	37	-1.0	-58.95	316.78	3.14	-55.81
NC(=O)NCCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796563	0	39	-1.0	-57.24	328.89	-1.81	-59.05
CSCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796564	0	31	-1.0	-47.25	276.90	2.33	-44.92
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796565	0	37	-1.0	-51.50	311.56	3.52	-47.98
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796566	0	36	-1.0	-50.97	308.71	2.84	-48.13
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796567	0	40	-1.0	-46.88	329.57	0.82	-46.06
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796568	0	36	-1.0	-49.69	312.25	2.98	-46.71
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC2=CNN=C21	REAL250004796569	0	34	-1.0	-72.44	296.31	2.26	-70.18
O=C([N-]S(=O)(=O)C1CCCC1)C1=C2NN=CC2=CC=C1	REAL250004796569	1	34	-1.0	-58.24	294.09	2.26	-55.98
O=C([N-]S(=O)(=O)C1CCCC1)C1CC1(Cl)Cl	REAL250004796570	0	28	-1.0	-46.90	275.09	2.89	-44.01
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)S1	REAL250004796571	0	34	-1.0	-54.36	303.70	3.99	-50.37
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1C	REAL250004796572	0	41	-1.0	-60.41	335.92	4.84	-55.57
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796573	0	38	-1.0	-61.74	317.92	4.55	-57.19
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1[N+](=O)[O-]	REAL250004796574	0	33	-1.0	-65.51	293.41	4.94	-60.57
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC([N+](=O)[O-])=C1	REAL250004796575	0	33	-1.0	-55.19	297.39	4.14	-51.05
CCCCCCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796576	0	45	-1.0	-49.43	361.16	5.76	-43.67
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796577	0	35	-1.0	-60.88	296.99	3.87	-57.01
CCCCCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796578	0	42	-1.0	-49.17	339.66	4.98	-44.19
CC(C)(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004796579	0	40	-1.0	-53.24	324.18	4.98	-48.26
COC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004796580	0	38	-1.0	-56.11	323.71	4.13	-51.98
O=C(CCCC1=CC=CC=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004796581	0	40	-1.0	-51.81	334.46	5.65	-46.16
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796582	0	37	-1.0	-49.24	312.55	1.65	-47.59
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN2C=CC=CC2=N1	REAL250004796583	0	34	-1.0	-63.36	298.40	3.80	-59.56
CCCSCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796584	0	34	-1.0	-50.57	298.19	3.21	-47.36
CC(=CC(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250004796585	0	35	-1.0	-51.76	289.09	3.79	-47.97
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC=N1	REAL250004796586	0	34	-1.0	-52.80	296.55	0.20	-52.60
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=NC(Cl)=C1	REAL250004796587	0	30	-1.0	-49.04	281.23	2.12	-46.92
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CN1	REAL250004796588	0	33	-1.0	-65.24	292.73	-2.01	-67.25
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC2=C1OCO2	REAL250004796589	0	34	-1.0	-60.33	295.02	2.74	-57.59
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796590	0	39	-1.0	-52.39	316.47	5.07	-47.32
CC(=CC(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004796591	0	38	-1.0	-51.62	322.09	5.34	-46.28
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796592	0	35	-1.0	-54.31	286.99	3.67	-50.64
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796593	0	34	-1.0	-50.62	290.63	2.22	-48.40
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796594	0	38	-1.0	-58.11	320.53	3.71	-54.40
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004796595	0	37	-1.0	-51.72	316.39	2.66	-49.06
O=C([N-]S(=O)(=O)C1CCCC1)C1=C(Cl)N=CS1	REAL250004796596	0	27	-1.0	-51.95	269.75	0.97	-50.98
CCCCSC(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796597	0	40	-1.0	-51.48	338.14	4.56	-46.92
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)C1CCCC1	REAL250004796598	0	33	-1.0	-50.75	297.76	1.99	-48.76
CC(C)CCSCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796599	0	40	-1.0	-50.17	337.26	4.50	-45.67
CCOC(CC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796600	0	37	-1.0	-52.21	308.30	2.83	-49.38
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796601	0	40	-1.0	-53.29	328.33	3.53	-49.76
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796602	0	37	-1.0	-51.33	304.68	3.90	-47.43
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)S1	REAL250004796603	0	34	-1.0	-51.14	303.68	3.98	-47.16
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)SC=C1	REAL250004796604	0	34	-1.0	-53.63	297.78	3.76	-49.87
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796605	0	30	-1.0	-64.94	273.70	-1.81	-66.75
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC2=C1CCC2	REAL250004796606	0	38	-1.0	-57.94	311.79	5.33	-52.61
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796607	0	40	-1.0	-56.02	333.66	3.04	-52.98
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796608	0	38	-1.0	-54.51	318.03	3.58	-50.93
CC(CC(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250004796609	0	37	-1.0	-49.92	299.45	3.87	-46.05
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796610	0	43	-1.0	-51.37	321.83	4.56	-46.81
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796611	0	41	-1.0	-49.83	331.00	5.34	-44.49
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)S1	REAL250004796612	0	33	-1.0	-51.93	299.38	2.02	-49.91
C=CCCOCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796613	0	35	-1.0	-51.89	301.05	2.67	-49.22
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(=O)N1	REAL250004796614	0	34	-1.0	-68.11	293.86	1.31	-66.80
COCCOCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796615	0	38	-1.0	-49.52	321.32	0.39	-49.13
O=C([N-]S(=O)(=O)C1CCCC1)C1CNC(=O)C1	REAL250004796616	0	32	-1.0	-47.84	272.66	-1.34	-49.18
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796617	0	40	-1.0	-52.83	329.72	3.62	-49.21
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796618	0	40	-1.0	-52.03	327.31	3.40	-48.63
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796619	0	43	-1.0	-52.78	347.29	4.14	-48.64
COCCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796620	0	37	-1.0	-48.88	308.84	1.71	-47.17
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796621	0	38	-1.0	-52.86	321.04	3.40	-49.46
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1C1CC1	REAL250004796622	0	38	-1.0	-55.11	318.87	3.00	-52.11
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C2COCC2=C1	REAL250004796623	0	36	-1.0	-54.58	305.18	2.78	-51.80
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)S1	REAL250004796624	0	30	-1.0	-52.48	277.85	1.27	-51.21
O=C(C=CC1=CSC=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004796625	0	31	-1.0	-56.54	287.92	1.77	-54.77
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796626	0	31	-1.0	-49.67	268.60	1.65	-48.02
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004796627	0	34	-1.0	-49.21	301.10	-1.46	-50.67
O=C([N-]S(=O)(=O)C1CCCC1)C1(C(F)(F)F)CC1	REAL250004796628	0	31	-1.0	-47.51	277.73	3.17	-44.34
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004796629	0	34	-1.0	-53.53	294.39	1.86	-51.67
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796630	0	37	-1.0	-51.68	311.88	3.07	-48.61
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796631	0	37	-1.0	-52.04	312.98	4.73	-47.31
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCCCC1	REAL250004796632	0	40	-1.0	-51.55	304.48	4.10	-47.45
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004796633	0	35	-1.0	-47.86	312.43	4.46	-43.40
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC(F)=C1F	REAL250004796634	0	31	-1.0	-59.06	280.05	3.60	-55.46
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCOCC1	REAL250004796635	0	38	-1.0	-50.57	298.58	1.59	-48.98
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1C	REAL250004796636	0	40	-1.0	-56.24	336.68	3.01	-53.23
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004796637	0	43	-1.0	-51.18	325.22	4.70	-46.48
CCCC(C)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796638	0	39	-1.0	-49.08	310.12	3.84	-45.24
CCSC(C(=O)[N-]S(=O)(=O)C1CCCC1)C(C)C	REAL250004796639	0	40	-1.0	-49.72	333.39	4.56	-45.16
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796640	0	42	-1.0	-49.20	327.27	4.35	-44.85
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796641	0	34	-1.0	-59.42	295.76	4.21	-55.21
O=C(CCN1CCCC1=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796642	0	38	-1.0	-56.81	318.23	2.14	-54.67
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796643	0	40	-1.0	-52.44	330.14	5.27	-47.17
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCOC1	REAL250004796644	0	35	-1.0	-49.49	284.74	1.24	-48.25
O=C([N-]S(=O)(=O)C1CCCC1)C1=CSC=N1	REAL250004796645	0	27	-1.0	-56.42	255.51	0.31	-56.11
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)C1CCCC1	REAL250004796646	0	41	-1.0	-52.45	316.42	4.62	-47.83
O=C([N-]S(=O)(=O)C1CCCC1)C1=C(C2CC2)C=CS1	REAL250004796647	0	35	-1.0	-55.82	305.99	4.47	-51.35
O=C(CCCN1C=CC=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004796648	0	37	-1.0	-57.47	315.47	2.84	-54.63
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796649	0	41	-1.0	-55.50	342.21	2.27	-53.23
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=CO1	REAL250004796650	0	30	-1.0	-54.70	265.04	-1.30	-56.00
COC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)SC=C1	REAL250004796651	0	32	-1.0	-62.19	288.58	2.61	-59.58
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004796652	0	40	-1.0	-52.64	329.91	5.26	-47.38
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004796653	0	37	-1.0	-52.52	294.50	3.48	-49.04
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C1=O	REAL250004796654	0	34	-1.0	-71.24	293.02	2.59	-68.65
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC2=CC=CC=C21	REAL250004796655	0	38	-1.0	-52.35	314.48	5.13	-47.22
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796656	0	35	-1.0	-52.45	303.80	-1.19	-53.64
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796657	0	40	-1.0	-51.03	328.31	5.35	-45.68
COC(=O)NCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796658	0	38	-1.0	-49.88	325.30	-0.39	-50.27
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796659	0	38	-1.0	-51.48	307.46	4.29	-47.19
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796660	0	42	-1.0	-49.85	330.40	4.32	-45.53
CCC(CC(=O)[N-]S(=O)(=O)C1CCCC1)C(C)C	REAL250004796661	0	42	-1.0	-49.59	316.02	3.94	-45.65
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC=C1F	REAL250004796662	0	34	-1.0	-50.31	295.87	4.18	-46.13
O=C(COCC1CCCO1)[N-]S(=O)(=O)C1CCCC1	REAL250004796663	0	39	-1.0	-58.57	323.22	1.77	-56.80
O=C([N-]S(=O)(=O)C1CCCC1)C1=COC2=CC=CC=C12	REAL250004796664	0	34	-1.0	-58.76	297.31	3.71	-55.05
O=C([N-]S(=O)(=O)C1CCCC1)C1COC2=CC=CC=C21	REAL250004796665	0	36	-1.0	-54.44	305.03	3.12	-51.32
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796666	0	39	-1.0	-53.09	319.62	2.59	-50.50
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796667	0	36	-1.0	-63.78	317.30	-0.59	-64.37
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796668	0	34	-1.0	-54.95	292.20	1.74	-53.21
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004796669	0	32	-1.0	-52.37	295.46	2.56	-49.81
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796670	0	40	-1.0	-50.59	329.94	5.34	-45.25
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004796671	0	34	-1.0	-53.44	295.59	2.05	-51.39
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004796672	0	33	-1.0	-46.55	291.81	-1.81	-48.36
CCCCOCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796673	0	37	-1.0	-52.09	309.74	2.89	-49.20
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN2C=NN=C2C=C1	REAL250004796674	0	33	-1.0	-47.73	290.20	4.77	-42.96
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004796675	0	38	-1.0	-49.92	312.77	1.07	-48.85
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796676	0	38	-1.0	-49.60	302.48	1.92	-47.68
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004796677	0	33	-1.0	-52.32	297.27	1.90	-50.42
CSCC(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796678	0	34	-1.0	-47.70	295.31	2.89	-44.81
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1F	REAL250004796679	0	37	-1.0	-52.09	313.54	4.59	-47.50
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796680	0	40	-1.0	-60.41	334.76	1.03	-59.38
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(C)=C1	REAL250004796681	0	38	-1.0	-52.64	315.08	3.41	-49.23
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2=CC=CC=C21	REAL250004796682	0	35	-1.0	-53.35	296.62	4.62	-48.73
CC1CCCC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004796683	0	40	-1.0	-52.18	308.04	4.01	-48.17
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=CO1	REAL250004796684	0	36	-1.0	-56.65	305.93	0.09	-56.56
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796685	0	40	-1.0	-52.52	335.94	3.18	-49.34
O=C(COC1CCOCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796686	0	39	-1.0	-54.37	319.23	1.57	-52.80
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796687	0	45	-1.0	-49.58	345.71	5.14	-44.44
O=C([N-]S(=O)(=O)C1CCCC1)C1CCSCC1	REAL250004796688	0	35	-1.0	-48.95	293.12	3.36	-45.59
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004796689	0	37	-1.0	-61.30	313.05	2.51	-58.79
CC1CCC(CC(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004796690	0	43	-1.0	-51.14	325.21	4.71	-46.43
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C(C)(C)C	REAL250004796691	0	39	-1.0	-48.46	298.63	3.23	-45.23
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796692	0	43	-1.0	-52.46	333.79	5.01	-47.45
O=C(CCC1CCCCO1)[N-]S(=O)(=O)C1CCCC1	REAL250004796693	0	41	-1.0	-51.79	327.58	3.00	-48.79
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796694	0	38	-1.0	-47.11	316.19	2.72	-44.39
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796695	0	41	-1.0	-55.32	331.43	4.08	-51.24
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2CCC1O2	REAL250004796696	0	36	-1.0	-56.39	289.72	1.53	-54.86
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC(F)=C1	REAL250004796697	0	37	-1.0	-48.90	314.88	4.65	-44.25
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=NN1C	REAL250004796698	0	33	-1.0	-56.04	285.12	0.16	-55.88
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CS1	REAL250004796699	0	34	-1.0	-50.86	300.47	3.78	-47.08
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796700	0	39	-1.0	-49.94	308.90	3.54	-46.40
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC2=C(C=CO2)S1	REAL250004796701	0	31	-1.0	-54.60	288.36	2.73	-51.87
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796702	0	40	-1.0	-52.72	329.91	5.25	-47.47
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CSC=C1	REAL250004796703	0	34	-1.0	-49.91	300.17	3.62	-46.29
CCOC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC=N1	REAL250004796704	0	37	-1.0	-52.84	318.41	1.13	-51.71
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=CO1	REAL250004796705	0	33	-1.0	-55.91	285.94	-0.52	-56.43
CCCCSCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796706	0	40	-1.0	-46.98	341.36	4.79	-42.19
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796707	0	41	-1.0	-52.63	328.67	4.99	-47.64
CSCCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796708	0	37	-1.0	-48.57	319.90	3.87	-44.70
O=C(CC1CCOC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796709	0	35	-1.0	-50.38	285.93	1.11	-49.27
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004796710	0	40	-1.0	-51.40	308.64	4.05	-47.35
O=C([N-]S(=O)(=O)C1CCCC1)C1=C2C=CC=CN2N=C1	REAL250004796711	0	34	-1.0	-61.72	296.07	3.15	-58.57
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCCCCC1	REAL250004796712	0	43	-1.0	-52.76	315.07	4.51	-48.25
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CO1	REAL250004796713	0	34	-1.0	-53.96	292.41	3.27	-50.69
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796714	0	34	-1.0	-51.84	297.01	4.22	-47.62
CC1CCC(CCC(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004796715	0	41	-1.0	-52.56	330.73	2.95	-49.61
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796716	0	39	-1.0	-47.82	299.59	3.37	-44.45
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796717	0	45	-1.0	-50.13	356.83	5.49	-44.64
O=C(CCC1CCOCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796718	0	41	-1.0	-51.15	324.90	2.66	-48.49
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004796719	0	37	-1.0	-55.38	314.32	4.11	-51.27
O=C(CCCC1CCCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796720	0	43	-1.0	-50.47	338.76	5.23	-45.24
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1C1CC1	REAL250004796721	0	38	-1.0	-62.00	323.81	3.13	-58.87
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796722	0	33	-1.0	-51.52	280.45	2.33	-49.19
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796723	0	45	-1.0	-48.82	353.12	5.40	-43.42
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCCC1	REAL250004796724	0	40	-1.0	-52.12	313.46	4.22	-47.90
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(F)=C1	REAL250004796725	0	34	-1.0	-59.33	295.61	4.22	-55.11
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796726	0	31	-1.0	-53.06	277.72	2.98	-50.08
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)S1	REAL250004796727	0	29	-1.0	-46.95	282.00	2.98	-43.97
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004796728	0	34	-1.0	-55.93	291.43	2.84	-53.09
O=C(CCC1CCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796729	0	37	-1.0	-50.64	301.29	3.93	-46.71
C=CCOCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796730	0	38	-1.0	-51.26	322.10	2.47	-48.79
O=C([N-]S(=O)(=O)C1CCCC1)C1CC1C1CCCCC1	REAL250004796731	0	44	-1.0	-53.24	345.55	5.74	-47.50
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1CCCC1	REAL250004796732	0	30	-1.0	-44.12	271.80	2.25	-41.87
O=C(CC1CCCCCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796733	0	43	-1.0	-51.43	322.68	4.71	-46.72
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CN(C)N=C1	REAL250004796734	0	37	-1.0	-55.47	313.31	2.40	-53.07
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796735	0	45	-1.0	-51.46	351.32	5.11	-46.35
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004796736	0	34	-1.0	-51.27	293.71	2.82	-48.45
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796737	0	42	-1.0	-51.76	319.10	3.99	-47.77
O=C(CCC1CCCOC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796738	0	41	-1.0	-49.95	324.81	2.67	-47.28
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796739	0	33	-1.0	-57.30	281.07	2.20	-55.10
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004796740	0	37	-1.0	-53.96	297.20	3.51	-50.45
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2)C1(C)C	REAL250004796741	0	40	-1.0	-52.22	313.78	4.68	-47.54
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796742	0	38	-1.0	-49.92	308.25	1.90	-48.02
N#CC1=CSC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796743	0	29	-1.0	-50.23	281.92	2.81	-47.42
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796744	0	40	-1.0	-51.22	330.35	3.50	-47.72
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NN1C	REAL250004796745	0	40	-1.0	-61.60	333.63	2.89	-58.71
COC1=CSC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796746	0	32	-1.0	-52.99	291.48	1.75	-51.24
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796747	0	45	-1.0	-49.26	357.23	5.49	-43.77
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004796748	0	37	-1.0	-50.77	315.64	3.81	-46.96
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004796749	0	34	-1.0	-55.48	297.22	0.10	-55.38
O=C(COC1CCOC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796750	0	36	-1.0	-56.37	301.59	0.76	-55.61
O=C([N-]S(=O)(=O)C1CCCC1)C1CC12CCCC2	REAL250004796751	0	38	-1.0	-52.79	305.05	4.34	-48.45
O=C([N-]S(=O)(=O)C1CCCC1)C1CC(F)(F)C1	REAL250004796752	0	31	-1.0	-45.97	271.51	2.54	-43.43
CCCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004796753	0	37	-1.0	-53.61	306.53	3.83	-49.78
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796754	0	42	-1.0	-52.91	318.69	3.74	-49.17
COCCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004796755	0	41	-1.0	-53.17	328.98	2.45	-50.72
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796756	0	32	-1.0	-59.83	278.84	3.00	-56.83
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1CCCC1	REAL250004796757	0	38	-1.0	-54.10	306.14	2.94	-51.16
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCO1	REAL250004796758	0	35	-1.0	-53.18	286.88	1.25	-51.93
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)COC1	REAL250004796759	0	35	-1.0	-52.06	285.86	0.98	-51.08
COCC(C)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796760	0	37	-1.0	-50.33	303.33	1.53	-48.80
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796761	0	37	-1.0	-51.41	309.84	3.26	-48.15
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004796762	0	33	-1.0	-51.25	286.41	2.28	-48.97
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004796763	0	43	-1.0	-52.06	327.72	4.52	-47.54
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796764	0	37	-1.0	-53.54	304.35	4.82	-48.72
O=C([N-]S(=O)(=O)C1CCCC1)C1CCNC(=O)C1	REAL250004796765	0	35	-1.0	-49.86	291.18	-0.35	-50.21
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004796766	0	35	-1.0	-47.11	304.55	0.47	-46.64
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796767	0	33	-1.0	-51.92	280.47	2.28	-49.64
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796768	0	37	-1.0	-51.96	295.76	3.67	-48.29
O=C([N-]S(=O)(=O)C1CCCC1)C1CC12CCC2	REAL250004796769	0	35	-1.0	-52.65	289.86	3.80	-48.85
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004796770	0	39	-1.0	-58.78	325.17	3.41	-55.37
CCC(CC)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796771	0	39	-1.0	-49.89	306.65	3.69	-46.20
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN=CC(F)=C1	REAL250004796772	0	30	-1.0	-48.00	270.59	1.76	-46.24
CCCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004796773	0	40	-1.0	-54.37	316.75	4.15	-50.22
CCC(=CC(=O)[N-]S(=O)(=O)C1CCCC1)CC	REAL250004796774	0	37	-1.0	-50.95	301.94	3.82	-47.13
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796775	0	33	-1.0	-52.72	285.62	2.35	-50.37
CC1CCC(CC(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004796776	0	40	-1.0	-50.95	315.31	4.30	-46.65
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004796777	0	38	-1.0	-53.84	307.84	4.29	-49.55
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004796778	0	37	-1.0	-54.27	297.53	3.45	-50.82
O=C([N-]S(=O)(=O)C1CCCC1)C1CCSC1	REAL250004796779	0	32	-1.0	-46.60	274.40	2.67	-43.93
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1CCCC1	REAL250004796780	0	33	-1.0	-53.71	286.97	2.28	-51.43
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004796780	1	33	-1.0	-55.97	287.58	1.89	-54.08
O=C(CC1CCSCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796781	0	38	-1.0	-48.67	311.27	3.99	-44.68
CCOC(CC(=O)[N-]S(=O)(=O)C1CCCC1)C(C)C	REAL250004796782	0	43	-1.0	-52.02	339.68	3.74	-48.28
O=C(CN1C=C(C2CC2)N=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004796783	0	37	-1.0	-58.50	317.52	2.29	-56.21
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796784	0	34	-1.0	-55.73	293.75	2.83	-52.90
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796785	0	36	-1.0	-47.21	303.97	2.40	-44.81
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796786	0	38	-1.0	-49.39	313.20	4.74	-44.65
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C(C2CC2)S1	REAL250004796787	0	35	-1.0	-54.71	312.05	4.72	-49.99
CCC1CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004796788	0	38	-1.0	-55.77	310.40	3.15	-52.62
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004796789	0	40	-1.0	-51.38	308.75	4.75	-46.63
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004796790	0	43	-1.0	-51.93	326.52	4.81	-47.12
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1F	REAL250004796791	0	34	-1.0	-60.96	294.05	4.17	-56.79
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796792	0	36	-1.0	-57.15	299.08	2.88	-54.27
O=C([N-]S(=O)(=O)C1CCCC1)C(C1CC1)C1CC1	REAL250004796793	0	38	-1.0	-50.88	313.99	4.68	-46.20
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796794	0	38	-1.0	-51.23	325.74	3.09	-48.14
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=C1	REAL250004796795	0	33	-1.0	-57.98	286.48	2.22	-55.76
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004796796	0	34	-1.0	-53.72	294.24	3.02	-50.70
CCCC(C(=O)[N-]S(=O)(=O)C1CCCC1)C(C)C	REAL250004796797	0	42	-1.0	-49.50	324.33	4.96	-44.54
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC(C)=C1F	REAL250004796798	0	37	-1.0	-50.38	316.63	4.82	-45.56
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796799	0	38	-1.0	-56.30	314.26	4.82	-51.48
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796800	0	37	-1.0	-59.89	316.07	2.21	-57.68
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796801	0	34	-1.0	-59.28	294.21	1.29	-57.99
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004796802	0	37	-1.0	-49.60	318.15	1.14	-48.46
CN(CC(=O)[N-]S(=O)(=O)C1CCCC1)C(=O)C1CC1	REAL250004796803	0	38	-1.0	-59.59	319.90	2.66	-56.93
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796804	0	42	-1.0	-50.01	329.91	5.17	-44.84
CC1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CCCCC1	REAL250004796805	0	43	-1.0	-49.15	319.82	4.50	-44.65
O=C([N-]S(=O)(=O)C1CCCC1)C1SCCS1	REAL250004796806	0	30	-1.0	-53.63	276.67	2.88	-50.75
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796807	0	37	-1.0	-48.38	304.20	1.50	-46.88
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCOCC1	REAL250004796808	0	41	-1.0	-50.23	319.00	2.38	-47.85
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1CCCC1	REAL250004796809	0	31	-1.0	-51.74	272.93	2.21	-49.53
O=C([N-]S(=O)(=O)C1CCCC1)C1CSCCS1	REAL250004796810	0	33	-1.0	-51.36	295.39	3.13	-48.23
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004796811	0	37	-1.0	-49.98	317.09	3.74	-46.24
CSC(C)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796812	0	34	-1.0	-51.56	292.72	2.87	-48.69
COCCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004796813	0	38	-1.0	-52.17	318.92	2.13	-50.04
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=N1	REAL250004796814	0	36	-1.0	-54.43	311.63	1.30	-53.13
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796815	0	34	-1.0	-48.17	292.07	4.16	-44.01
CCC(SC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796816	0	34	-1.0	-48.40	295.40	2.84	-45.56
CC1(OCC(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004796817	0	38	-1.0	-53.88	309.35	3.12	-50.76
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCCO1	REAL250004796818	0	35	-1.0	-55.05	285.83	2.35	-52.70
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004796819	0	35	-1.0	-53.78	285.86	3.61	-50.17
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004796820	0	32	-1.0	-49.81	290.26	-1.76	-51.57
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004796821	0	39	-1.0	-51.96	324.28	3.54	-48.42
CCC(C)OCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796822	0	37	-1.0	-52.99	307.78	2.85	-50.14
O=C([N-]S(=O)(=O)C1CCCC1)C1=C2CCCCN2N=C1	REAL250004796823	0	38	-1.0	-55.88	312.62	2.78	-53.10
CC1=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C(C)S1	REAL250004796824	0	33	-1.0	-57.29	293.90	1.77	-55.52
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)SC=N1	REAL250004796825	0	33	-1.0	-51.50	293.84	1.83	-49.67
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796826	0	36	-1.0	-65.48	310.91	3.89	-61.59
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004796827	0	36	-1.0	-56.00	309.71	3.89	-52.11
O=C([N-]S(=O)(=O)C1CCCC1)C12CCC(CC1)C2	REAL250004796828	0	38	-1.0	-54.38	300.17	3.90	-50.48
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796829	0	37	-1.0	-53.50	314.24	3.34	-50.16
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=NC(C2CC2)=C1	REAL250004796830	0	37	-1.0	-52.42	314.13	3.73	-48.69
CO[C@@H](C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004796831	0	38	-1.0	-56.09	323.73	4.12	-51.97
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCCS1	REAL250004796832	0	35	-1.0	-54.17	294.58	3.38	-50.79
CC1CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796833	0	37	-1.0	-51.59	291.22	3.44	-48.15
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796834	0	45	-1.0	-49.22	353.96	5.36	-43.86
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796835	0	37	-1.0	-51.29	322.01	3.83	-47.46
COCCCOCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796836	0	38	-1.0	-53.77	321.91	1.18	-52.59
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796837	0	45	-1.0	-49.39	351.19	5.99	-43.40
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC(Cl)=N1	REAL250004796838	0	30	-1.0	-54.32	282.37	2.00	-52.32
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1=O	REAL250004796839	0	39	-1.0	-50.50	312.70	3.18	-47.32
O=C([N-]S(=O)(=O)C1CCCC1)C1=NN(C(F)F)C=C1	REAL250004796840	0	31	-1.0	-58.25	285.50	1.31	-56.94
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796841	0	37	-1.0	-53.20	301.05	2.44	-50.76
O=C([N-]S(=O)(=O)C1CCCC1)C(F)CC1=CC=CC=C1	REAL250004796842	0	37	-1.0	-49.81	320.08	4.89	-44.92
COCCCC(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796843	0	40	-1.0	-49.53	326.01	2.22	-47.31
CN(CC(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004796844	0	39	-1.0	-52.53	322.72	4.31	-48.22
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796845	0	37	-1.0	-59.66	315.81	1.91	-57.75
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC(=O)N1	REAL250004796846	0	34	-1.0	-58.97	296.09	0.96	-58.01
CC(C)(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CN=C1	REAL250004796847	0	39	-1.0	-50.48	319.89	3.20	-47.28
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796848	0	45	-1.0	-50.15	349.65	5.22	-44.93
O=C(CCCC(F)(F)F)[N-]S(=O)(=O)C1CCCC1	REAL250004796849	0	33	-1.0	-49.66	293.29	3.02	-46.64
CCCC(=CC(=O)[N-]S(=O)(=O)C1CCCC1)CCC	REAL250004796850	0	43	-1.0	-51.12	344.94	5.37	-45.75
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796851	0	39	-1.0	-49.27	308.13	3.11	-46.16
O=C(C=C1CCSCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796852	0	36	-1.0	-49.22	302.90	3.75	-45.47
CSC(C)CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796853	0	37	-1.0	-50.84	314.64	3.63	-47.21
C#CCCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796854	0	35	-1.0	-49.40	302.45	3.94	-45.46
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(=O)N1	REAL250004796855	0	37	-1.0	-68.57	309.60	1.96	-66.61
COCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004796856	0	35	-1.0	-55.00	293.19	2.30	-52.70
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(C)=N1	REAL250004796857	0	35	-1.0	-46.86	297.88	2.03	-44.83
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)OC=N1	REAL250004796858	0	30	-1.0	-51.57	264.29	-1.35	-52.92
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004796859	0	33	-1.0	-52.14	286.76	-0.60	-52.74
CN1C=NN(CC(=O)[N-]S(=O)(=O)C2CCCC2)C1=O	REAL250004796860	0	34	-1.0	-63.73	300.78	2.54	-61.19
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796861	0	40	-1.0	-52.55	325.67	5.10	-47.45
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796862	0	37	-1.0	-55.79	313.22	2.47	-53.32
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=NN1C(C)C	REAL250004796863	0	40	-1.0	-54.54	331.56	3.18	-51.36
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796864	0	27	-1.0	-42.98	264.00	2.26	-40.72
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796865	0	38	-1.0	-61.25	322.78	1.33	-59.92
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004796866	0	36	-1.0	-50.38	307.81	3.09	-47.29
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796867	0	39	-1.0	-57.08	326.11	3.99	-53.09
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004796868	0	43	-1.0	-52.81	327.73	4.50	-48.31
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC2=CN=CN2C=C1	REAL250004796869	0	34	-1.0	-54.76	296.93	4.88	-49.88
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC2=C[NH+]=CN2C=C1	REAL250004796869	1	35	0.0	-67.78	299.89	5.38	-62.40
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796870	0	35	-1.0	-46.43	302.22	-0.92	-47.35
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)=C1CCCC1	REAL250004796871	0	38	-1.0	-54.52	305.50	4.44	-50.08
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004796872	0	36	-1.0	-49.39	307.85	3.11	-46.28
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004796873	0	36	-1.0	-53.51	307.16	3.10	-50.41
C#CCOCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796874	0	33	-1.0	-48.27	293.48	1.67	-46.60
C=C(C)C(CC(=O)[N-]S(=O)(=O)C1CCCC1)OCC	REAL250004796875	0	41	-1.0	-52.05	340.08	3.79	-48.26
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796876	0	42	-1.0	-50.28	318.82	4.03	-46.25
CC1=C(CCC(=O)[N-]S(=O)(=O)C2CCCC2)C=NN1C	REAL250004796877	0	40	-1.0	-52.68	333.25	3.06	-49.62
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)CCO1	REAL250004796878	0	38	-1.0	-50.02	300.47	1.84	-48.18
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004796879	0	37	-1.0	-51.70	295.83	3.57	-48.13
CC1=C(C=CC(=O)[N-]S(=O)(=O)C2CCCC2)C=NN1C	REAL250004796880	0	38	-1.0	-57.17	323.33	2.86	-54.31
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004796881	0	38	-1.0	-54.60	327.54	4.37	-50.23
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=[N+]([O-])C=C1	REAL250004796882	0	31	-1.0	-50.29	276.61	2.08	-48.21
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC=N1	REAL250004796883	0	38	-1.0	-53.80	317.77	3.36	-50.44
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C2N=CNC2=N1	REAL250004796884	0	33	-1.0	-58.76	290.61	2.26	-56.50
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C2N=CN=C2N1	REAL250004796884	1	33	-1.0	-45.54	290.08	2.46	-43.08
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC2=NNN=C2N=C1	REAL250004796885	0	32	-1.0	-47.77	284.55	0.04	-47.73
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN=CN=C1	REAL250004796886	0	29	-1.0	-47.26	259.11	1.50	-45.76
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796887	0	39	-1.0	-52.14	302.76	3.25	-48.89
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=C1	REAL250004796888	0	38	-1.0	-59.87	317.58	1.98	-57.89
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=C1C	REAL250004796889	0	38	-1.0	-55.07	315.42	1.42	-53.65
O=C([N-]S(=O)(=O)C1CCCC1)C1CC12CCOC2	REAL250004796890	0	36	-1.0	-51.77	295.69	1.82	-49.95
O=C([N-]S(=O)(=O)C1CCCC1)C1=CCOCC1	REAL250004796891	0	33	-1.0	-53.31	276.28	1.27	-52.04
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004796892	0	40	-1.0	-51.41	334.46	5.51	-45.90
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004796893	0	34	-1.0	-49.61	295.23	2.81	-46.80
CC#CCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796894	0	35	-1.0	-52.00	302.77	4.11	-47.89
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)OC(C2CC2)=N1	REAL250004796895	0	37	-1.0	-52.87	317.76	0.99	-51.88
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCOC1	REAL250004796896	0	35	-1.0	-53.64	284.71	0.93	-52.71
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796897	0	45	-1.0	-50.77	347.57	4.84	-45.93
O=C([N-]S(=O)(=O)C1CCCC1)C1C=CCCC1	REAL250004796898	0	35	-1.0	-51.32	285.77	3.52	-47.80
O=C(CN1CCOCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796899	0	37	-1.0	-50.12	298.05	-0.97	-51.09
CCC(C(=O)[N-]S(=O)(=O)C1CCCC1)[NH+](CC)CC	REAL250004796900	0	45	0.0	-36.33	334.01	4.09	-32.24
COC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004796901	0	35	-1.0	-50.62	287.55	1.18	-49.44
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CO1	REAL250004796902	0	32	-1.0	-56.76	290.69	-1.77	-58.53
N#CC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C2	REAL250004796903	0	39	-1.0	-58.08	326.65	4.51	-53.57
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C2C=CNC2=N1	REAL250004796904	0	34	-1.0	-61.00	296.26	2.65	-58.35
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCCCC1	REAL250004796905	0	43	-1.0	-48.38	309.69	4.92	-43.46
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796906	0	30	-1.0	-46.75	271.76	1.61	-45.14
CCC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NN1C	REAL250004796907	0	37	-1.0	-61.57	314.89	2.37	-59.20
CN1CCOCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796908	0	37	-1.0	-50.11	298.81	-1.24	-51.35
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCOC1	REAL250004796909	0	38	-1.0	-54.63	299.82	1.72	-52.91
C#CCCCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796910	0	38	-1.0	-51.06	323.94	4.72	-46.34
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004796911	0	43	-1.0	-52.40	328.37	4.59	-47.81
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004796912	0	40	-1.0	-52.37	315.17	4.10	-48.27
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004796913	0	37	-1.0	-52.87	317.08	2.80	-50.07
COC(C)CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796914	0	37	-1.0	-50.84	306.88	1.70	-49.14
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CN=C1C1CC1	REAL250004796915	0	37	-1.0	-53.41	311.54	3.95	-49.46
C[C@H](C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004796916	0	37	-1.0	-52.21	308.53	4.58	-47.63
C[C@@H](C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004796917	0	37	-1.0	-52.30	308.50	4.57	-47.73
CCC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)CCO1	REAL250004796918	0	41	-1.0	-51.14	327.33	2.80	-48.34
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004796919	0	40	-1.0	-52.73	332.42	3.61	-49.12
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796920	0	39	-1.0	-49.68	304.75	3.55	-46.13
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796921	0	40	-1.0	-51.27	329.46	2.64	-48.63
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796922	0	35	-1.0	-51.41	292.74	1.07	-50.34
C=CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004796923	0	38	-1.0	-51.51	306.10	4.80	-46.71
O=C([N-]S(=O)(=O)C1CCCC1)C1=NN2CCCOC2=C1	REAL250004796924	0	36	-1.0	-59.35	306.69	0.20	-59.15
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2=CC=CC=C2C1	REAL250004796925	0	38	-1.0	-51.99	313.90	5.13	-46.86
COC1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004796926	0	38	-1.0	-53.44	305.24	2.06	-51.38
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796927	0	38	-1.0	-53.32	298.50	2.63	-50.69
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796928	0	41	-1.0	-59.97	328.15	3.30	-56.67
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004796929	0	36	-1.0	-53.51	307.16	3.10	-50.41
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC(Cl)=CS1	REAL250004796930	0	28	-1.0	-49.68	277.86	2.92	-46.76
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004796931	0	35	-1.0	-50.94	302.14	2.89	-48.05
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCCC1	REAL250004796932	0	40	-1.0	-52.03	307.66	3.93	-48.10
O=C([N-]S(=O)(=O)C1CCCC1)C1=CSC(Cl)=C1	REAL250004796933	0	28	-1.0	-51.19	277.39	2.98	-48.21
COC1CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004796934	0	41	-1.0	-55.59	319.65	2.42	-53.17
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004796935	0	37	-1.0	-53.84	315.92	2.72	-51.12
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004796936	0	37	-1.0	-53.44	314.23	2.56	-50.88
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796937	0	40	-1.0	-52.38	327.21	5.20	-47.18
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796938	0	38	-1.0	-60.99	318.38	4.54	-56.45
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)C1CCCC1	REAL250004796939	0	33	-1.0	-55.29	286.62	2.47	-52.82
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004796940	0	35	-1.0	-51.69	299.06	0.93	-50.76
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CO1	REAL250004796941	0	31	-1.0	-55.11	274.44	2.22	-52.89
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796942	0	41	-1.0	-53.45	328.88	2.63	-50.82
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004796943	0	31	-1.0	-58.22	270.64	0.52	-57.70
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004796944	0	43	-1.0	-51.71	332.78	4.89	-46.82
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796945	0	40	-1.0	-53.00	313.72	3.95	-49.05
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NN1C	REAL250004796946	0	35	-1.0	-58.62	297.21	-0.52	-59.14
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)CO1	REAL250004796947	0	35	-1.0	-47.95	287.08	1.17	-46.78
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796948	0	33	-1.0	-47.58	274.65	2.45	-45.13
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796949	0	34	-1.0	-50.18	290.41	2.50	-47.68
O=C([N-]S(=O)(=O)C1CCCC1)C1=CCCCCC1	REAL250004796950	0	38	-1.0	-55.14	300.18	4.28	-50.86
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004796951	0	31	-1.0	-51.72	272.32	2.03	-49.69
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004796952	0	33	-1.0	-49.01	287.77	0.82	-48.19
COC(C(=O)[N-]S(=O)(=O)C1CCCC1)C(C)C	REAL250004796953	0	37	-1.0	-51.21	301.57	3.03	-48.18
CN1CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1=O	REAL250004796954	0	35	-1.0	-58.04	293.56	1.03	-57.01
COC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCCC1	REAL250004796955	0	41	-1.0	-50.19	307.80	4.39	-45.80
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796956	0	40	-1.0	-52.75	310.74	3.97	-48.78
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796957	0	41	-1.0	-55.14	320.78	3.48	-51.66
O=C([N-]S(=O)(=O)C1CCCC1)C1=C2C=NC=CN2N=C1	REAL250004796958	0	33	-1.0	-54.81	291.53	1.32	-53.49
CCOC1CC(CC(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004796959	0	41	-1.0	-54.92	334.59	3.09	-51.83
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CNC(=O)C1	REAL250004796960	0	35	-1.0	-46.60	292.28	-0.86	-47.46
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796961	0	37	-1.0	-48.89	313.24	2.41	-46.48
O=C([N-]S(=O)(=O)C1CCCC1)C1(F)CCCC1	REAL250004796962	0	34	-1.0	-50.25	281.32	2.97	-47.28
CCC1=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CO1	REAL250004796963	0	33	-1.0	-55.25	289.92	-0.59	-55.84
CCOC1=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CO1	REAL250004796964	0	34	-1.0	-53.37	301.24	-2.18	-55.55
O=C(CC1C=CCCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796965	0	38	-1.0	-52.25	304.18	4.21	-48.04
N#CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796966	0	32	-1.0	-60.87	292.44	3.73	-57.14
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796967	0	35	-1.0	-59.00	298.36	2.55	-56.45
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796968	0	41	-1.0	-62.02	331.53	3.46	-58.56
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796969	0	40	-1.0	-51.56	315.65	4.29	-47.27
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004796970	0	37	-1.0	-52.24	308.51	4.58	-47.66
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=NC=N1	REAL250004796971	0	29	-1.0	-51.79	260.04	1.38	-50.41
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004796972	0	36	-1.0	-49.89	314.47	-0.86	-50.75
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004796973	0	36	-1.0	-59.32	308.14	2.85	-56.47
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC(F)C1	REAL250004796974	0	34	-1.0	-50.84	281.70	3.04	-47.80
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796975	0	35	-1.0	-51.42	303.63	4.33	-47.09
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCC(F)(F)C1	REAL250004796976	0	37	-1.0	-49.97	304.86	3.73	-46.24
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1C#N	REAL250004796977	0	35	-1.0	-53.47	309.15	4.36	-49.11
CCOCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004796978	0	38	-1.0	-57.04	319.93	2.40	-54.64
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004796979	0	38	-1.0	-56.21	303.03	3.29	-52.92
O=C(COC1=CSC=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004796980	0	32	-1.0	-52.30	291.92	2.84	-49.46
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796981	0	43	-1.0	-50.97	321.74	4.58	-46.39
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796982	0	42	-1.0	-52.43	324.26	4.02	-48.41
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1C[C@@H]1C(F)F	REAL250004796983	0	31	-1.0	-51.01	274.70	2.76	-48.25
CCCCC(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796984	0	39	-1.0	-50.43	313.84	3.93	-46.50
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796985	0	30	-1.0	-45.82	263.61	0.24	-45.58
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCOCC1	REAL250004796986	0	38	-1.0	-50.56	296.33	1.75	-48.81
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796987	0	37	-1.0	-52.55	294.71	2.19	-50.36
O=C([N-]S(=O)(=O)C1CCCC1)C1=NC=CS1	REAL250004796988	0	27	-1.0	-52.44	256.24	0.44	-52.00
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004796989	0	33	-1.0	-58.20	296.01	1.77	-56.43
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C(C#N)O1	REAL250004796990	0	32	-1.0	-45.27	290.63	2.68	-42.59
O=C(CC1CCC(F)(F)C1)[N-]S(=O)(=O)C1CCCC1	REAL250004796991	0	37	-1.0	-47.10	307.54	3.86	-43.24
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796992	0	34	-1.0	-41.05	284.65	2.50	-38.55
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004796993	0	37	-1.0	-54.53	297.04	2.11	-52.42
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC(F)(F)C1	REAL250004796994	0	34	-1.0	-51.37	288.03	3.13	-48.24
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCCC1)[NH+](C)C	REAL250004796995	0	42	0.0	-41.98	311.31	3.33	-38.65
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCCC1)N(C)C	REAL250004796995	1	41	-1.0	-52.10	317.89	1.76	-50.34
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=CO1	REAL250004796996	0	34	-1.0	-54.01	291.89	2.92	-51.09
O=C([N-]S(=O)(=O)C1CCCC1)C1=COC(C2CCC2)=N1	REAL250004796997	0	37	-1.0	-54.66	316.91	0.71	-53.95
O=C(CC1CCCOC1)[N-]S(=O)(=O)C1CCCC1	REAL250004796998	0	38	-1.0	-52.17	302.40	1.94	-50.23
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004796999	0	35	-1.0	-51.85	301.95	1.23	-50.62
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=CN1C	REAL250004797000	0	35	-1.0	-60.02	294.86	3.46	-56.56
CC1COCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797001	0	38	-1.0	-50.77	301.91	1.75	-49.02
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2CCCC(C2)C1	REAL250004797002	0	44	-1.0	-53.31	325.58	4.91	-48.40
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NS1	REAL250004797003	0	30	-1.0	-55.47	276.60	1.64	-53.83
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=CO1	REAL250004797004	0	37	-1.0	-55.30	311.42	3.55	-51.75
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797005	0	36	-1.0	-52.65	307.10	3.12	-49.53
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C(Cl)N=C1	REAL250004797006	0	30	-1.0	-47.01	281.03	2.12	-44.89
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797007	0	39	-1.0	-58.46	321.68	3.90	-54.56
O=C([N-]S(=O)(=O)C1CCCC1)C1=COC(C2CC2)=N1	REAL250004797008	0	34	-1.0	-55.21	300.37	0.21	-55.00
CSC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004797009	0	35	-1.0	-49.76	301.34	3.45	-46.31
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004797010	0	33	-1.0	-49.25	297.34	2.05	-47.20
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004797011	0	37	-1.0	-61.21	317.20	3.35	-57.86
O=C(CCOCC(F)F)[N-]S(=O)(=O)C1CCCC1	REAL250004797012	0	34	-1.0	-49.87	300.71	1.45	-48.42
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797013	0	39	-1.0	-47.69	318.39	3.38	-44.31
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2=CC=C(F)C=C21	REAL250004797014	0	35	-1.0	-51.13	303.19	4.71	-46.42
O=C(CCC(F)F)[N-]S(=O)(=O)C1CCCC1	REAL250004797015	0	30	-1.0	-48.48	266.33	2.13	-46.35
O=C(CC1OCCCO1)[N-]S(=O)(=O)C1CCCC1	REAL250004797016	0	36	-1.0	-52.01	297.35	1.42	-50.59
O=C(CC1OCCO1)[N-]S(=O)(=O)C1CCCC1	REAL250004797017	0	33	-1.0	-53.14	278.69	0.52	-52.62
COC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250004797018	0	35	-1.0	-52.18	294.83	2.75	-49.43
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC=N1	REAL250004797019	0	33	-1.0	-51.75	285.97	2.31	-49.44
CC(C)(C(=O)[N-]S(=O)(=O)C1CCCC1)C(F)F	REAL250004797020	0	33	-1.0	-46.64	282.22	2.47	-44.17
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1C#N	REAL250004797021	0	32	-1.0	-52.35	292.43	1.26	-51.09
COC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004797022	0	38	-1.0	-51.31	301.75	1.90	-49.41
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797023	0	36	-1.0	-58.67	310.86	4.31	-54.36
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797024	0	37	-1.0	-64.36	313.99	2.62	-61.74
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797025	0	40	-1.0	-52.16	322.39	3.10	-49.06
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797026	0	33	-1.0	-50.04	292.53	-1.79	-51.83
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797027	0	35	-1.0	-50.52	286.25	1.20	-49.32
O=C([N-]S(=O)(=O)C1CCCC1)C1=C(Cl)OC=C1	REAL250004797028	0	28	-1.0	-53.12	266.61	1.94	-51.18
CSC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004797029	0	32	-1.0	-50.17	287.13	2.94	-47.23
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)N=C1	REAL250004797030	0	37	-1.0	-56.85	314.60	1.72	-55.13
CCC(C)CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797031	0	39	-1.0	-49.64	310.96	3.81	-45.83
CCOC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004797032	0	41	-1.0	-52.01	323.57	2.85	-49.16
O=C([N-]S(=O)(=O)C1CCCC1)C1=C2CCCC2=CO1	REAL250004797033	0	35	-1.0	-58.06	297.02	3.30	-54.76
O=C([N-]S(=O)(=O)C1CCCC1)C1=C2CCOCC2=CO1	REAL250004797034	0	36	-1.0	-56.70	303.59	1.38	-55.32
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797035	0	38	-1.0	-48.55	309.47	1.98	-46.57
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797036	0	35	-1.0	-52.55	295.50	1.44	-51.11
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797037	0	45	-1.0	-49.29	351.89	5.11	-44.18
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797038	0	43	-1.0	-51.43	343.49	3.03	-48.40
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797039	0	37	-1.0	-52.20	298.58	3.47	-48.73
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CS1	REAL250004797040	0	31	-1.0	-55.47	282.22	3.17	-52.30
CC1=COC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1C	REAL250004797041	0	34	-1.0	-55.30	290.89	2.69	-52.61
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004797042	0	38	-1.0	-52.97	320.07	5.44	-47.53
O=C([N-]S(=O)(=O)C1CCCC1)C(C1CCC1)C1CCC1	REAL250004797043	0	44	-1.0	-52.19	341.74	5.65	-46.54
O=C(COC(F)F)[N-]S(=O)(=O)C1CCCC1	REAL250004797044	0	28	-1.0	-50.11	256.49	0.70	-49.41
O=C([N-]S(=O)(=O)C1CCCC1)C1=C(Cl)C=CS1	REAL250004797045	0	28	-1.0	-53.24	274.10	2.90	-50.34
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C(C(C)C)O1	REAL250004797046	0	40	-1.0	-54.06	334.11	4.39	-49.67
COCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004797047	0	38	-1.0	-55.21	308.09	2.51	-52.70
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CO1	REAL250004797048	0	36	-1.0	-54.27	311.88	0.17	-54.10
O=C([N-]S(=O)(=O)C1CCCC1)C1=COC(CC2CC2)=N1	REAL250004797049	0	37	-1.0	-54.42	322.00	0.94	-53.48
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797050	0	30	-1.0	-53.22	267.95	-0.48	-53.70
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN2C=[NH+]C=C2C=C1	REAL250004797051	0	35	0.0	-59.69	299.63	5.38	-54.31
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN2C=NC=C2C=C1	REAL250004797051	1	34	-1.0	-50.11	296.21	4.87	-45.24
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797052	0	34	-1.0	-56.11	295.95	2.81	-53.30
COC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCOCC1	REAL250004797053	0	39	-1.0	-47.37	304.38	0.01	-47.36
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)OC=C1	REAL250004797054	0	37	-1.0	-56.49	310.41	3.35	-53.14
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797055	0	37	-1.0	-48.34	312.38	3.34	-45.00
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1Cl	REAL250004797056	0	31	-1.0	-54.50	289.52	1.50	-53.00
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN=C2CCCCN12	REAL250004797057	0	38	-1.0	-56.86	311.14	3.80	-53.06
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC=CCC1	REAL250004797058	0	38	-1.0	-50.87	302.41	3.87	-47.00
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN(CC2CC2)N=N1	REAL250004797059	0	37	-1.0	-54.78	321.48	2.10	-52.68
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=CS1	REAL250004797060	0	31	-1.0	-52.86	277.78	3.06	-49.80
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NN1C(C)C	REAL250004797061	0	40	-1.0	-62.49	335.04	3.18	-59.31
CN1N=CC(CCC(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797062	0	36	-1.0	-51.71	309.84	1.03	-50.68
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1CCCC1	REAL250004797063	0	38	-1.0	-50.86	303.18	4.37	-46.49
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797064	0	37	-1.0	-54.95	318.41	4.77	-50.18
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797065	0	39	-1.0	-50.38	329.27	3.73	-46.65
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797066	0	35	-1.0	-48.18	302.61	2.88	-45.30
O=C([N-]S(=O)(=O)C1CCCC1)C1CC1(F)F	REAL250004797067	0	28	-1.0	-49.64	255.08	2.02	-47.62
O=C(CCCC(=O)C1CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797068	0	39	-1.0	-59.15	328.88	4.14	-55.01
CC(C)(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCC1	REAL250004797069	0	40	-1.0	-53.16	310.62	3.98	-49.18
O=C(CSC(F)F)[N-]S(=O)(=O)C1CCCC1	REAL250004797070	0	28	-1.0	-48.36	268.38	1.92	-46.44
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797071	0	40	-1.0	-52.15	326.07	4.63	-47.52
O=C(CCC1CCC(=O)N1)[N-]S(=O)(=O)C1CCCC1	REAL250004797072	0	38	-1.0	-54.45	315.29	0.55	-53.90
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1C	REAL250004797073	0	43	-1.0	-52.31	324.72	4.47	-47.84
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797074	0	36	-1.0	-51.18	298.90	1.74	-49.44
CC(C)CCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797075	0	39	-1.0	-49.67	314.23	3.92	-45.75
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797076	0	43	-1.0	-53.21	337.52	5.06	-48.15
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1Cl	REAL250004797077	0	31	-1.0	-50.94	287.81	1.50	-49.44
CC(C)(CCC(=O)[N-]S(=O)(=O)C1CCCC1)[N+](=O)[O-]	REAL250004797078	0	38	-1.0	-52.53	315.54	3.12	-49.41
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CS1	REAL250004797079	0	29	-1.0	-50.54	280.99	2.89	-47.65
O=C([N-]S(=O)(=O)C1CCCC1)C1=NSC=C1	REAL250004797080	0	27	-1.0	-54.65	254.79	0.84	-53.81
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797081	0	40	-1.0	-52.76	316.02	4.28	-48.48
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797082	0	33	-1.0	-54.93	292.51	2.59	-52.34
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797083	0	36	-1.0	-55.01	301.29	1.77	-53.24
O=C([N-]S(=O)(=O)C1CCCC1)C1=NN2CCCC2=C1	REAL250004797084	0	35	-1.0	-63.73	297.35	1.99	-61.74
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797085	0	40	-1.0	-52.48	308.84	4.31	-48.17
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C(C#N)N1	REAL250004797086	0	33	-1.0	-50.30	294.68	2.08	-48.22
O=C([N-]S(=O)(=O)C1CCCC1)C1=C2CCCN2N=C1	REAL250004797087	0	35	-1.0	-57.53	297.39	1.98	-55.55
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797088	0	36	-1.0	-57.24	295.63	2.88	-54.36
O=C(CSC1CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797089	0	32	-1.0	-51.67	286.67	3.22	-48.45
O=C([N-]S(=O)(=O)C1CCCC1)C1(C(F)(F)F)CCC1	REAL250004797090	0	34	-1.0	-47.54	293.66	3.46	-44.08
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797091	0	37	-1.0	-55.61	315.79	2.56	-53.05
CC1=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)C=NN1C	REAL250004797092	0	37	-1.0	-54.36	311.85	2.26	-52.10
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797093	0	34	-1.0	-49.61	301.89	2.59	-47.02
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1C[C@@H]1C1CC1	REAL250004797094	0	35	-1.0	-52.97	295.73	4.12	-48.85
COC1CCCC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797095	0	41	-1.0	-52.94	324.11	2.76	-50.18
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797096	0	33	-1.0	-53.28	289.75	0.36	-52.92
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797097	0	36	-1.0	-57.16	307.83	-1.94	-59.10
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(C2CC2)=NO1	REAL250004797098	0	37	-1.0	-51.63	321.82	3.84	-47.79
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797099	0	37	-1.0	-51.09	301.76	3.39	-47.70
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C(C)(F)F	REAL250004797100	0	33	-1.0	-55.53	280.27	2.51	-53.02
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797101	0	33	-1.0	-46.42	285.43	1.10	-45.32
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797102	0	36	-1.0	-53.67	308.34	0.91	-52.76
O=C(CCN1C=NC=CC1=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797103	0	36	-1.0	-54.92	311.75	2.86	-52.06
O=C([N-]S(=O)(=O)C1CCCC1)C(F)=C1CCCC1	REAL250004797104	0	35	-1.0	-51.45	293.02	3.72	-47.73
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2CCC1CC2	REAL250004797105	0	41	-1.0	-52.32	310.43	4.44	-47.88
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=CN1C(C)C	REAL250004797106	0	41	-1.0	-59.86	334.47	4.85	-55.01
N#CC1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004797107	0	32	-1.0	-58.51	279.55	2.67	-55.84
CC1=CSC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797108	0	31	-1.0	-54.05	282.01	3.08	-50.97
CCCC(OC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797109	0	37	-1.0	-51.59	307.93	2.65	-48.94
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797110	0	31	-1.0	-61.02	273.66	1.15	-59.87
O=C([N-]S(=O)(=O)C1CCCC1)C1=NC=CC=C1Cl	REAL250004797111	0	30	-1.0	-57.45	277.59	2.05	-55.40
O=C([N-]S(=O)(=O)C1CCCC1)C1=C(C2CC2)OC=N1	REAL250004797112	0	34	-1.0	-57.25	296.69	0.25	-57.00
O=C([N-]S(=O)(=O)C1CCCC1)C1=C(F)C=CS1	REAL250004797113	0	28	-1.0	-58.16	265.48	2.47	-55.69
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797114	0	40	-1.0	-50.71	319.46	2.01	-48.70
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797115	0	37	-1.0	-52.57	306.37	4.09	-48.48
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN=CS1	REAL250004797116	0	27	-1.0	-52.02	255.35	0.54	-51.48
O=C([N-]S(=O)(=O)C1CCCC1)C1=C2OCCCN2N=C1	REAL250004797117	0	36	-1.0	-61.49	305.70	0.71	-60.78
COC(C)(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250004797118	0	38	-1.0	-55.05	301.82	3.19	-51.86
COC1CCCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797119	0	41	-1.0	-53.72	325.33	3.56	-50.16
CC1=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C(C)O1	REAL250004797120	0	33	-1.0	-55.95	288.01	-0.54	-56.49
O=C(CCCC1CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797121	0	37	-1.0	-50.39	306.17	4.20	-46.19
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004797122	0	35	-1.0	-55.40	302.94	2.08	-53.32
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC2=CN=CC=C2O1	REAL250004797123	0	33	-1.0	-51.89	293.49	2.03	-49.86
O=C(CCC1=CN=CS1)[N-]S(=O)(=O)C1CCCC1	REAL250004797124	0	33	-1.0	-49.30	297.73	2.10	-47.20
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=N1	REAL250004797125	0	36	-1.0	-54.83	308.91	1.06	-53.77
CC(C)(CC(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250004797126	0	40	-1.0	-47.63	309.07	4.14	-43.49
O=C(CN1CCCCC1=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797127	0	38	-1.0	-59.36	312.06	2.40	-56.96
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004797128	0	36	-1.0	-51.77	308.24	0.16	-51.61
O=C([N-]S(=O)(=O)C1CCCC1)C1=C(C2CC2)N=CO1	REAL250004797129	0	34	-1.0	-53.31	296.34	0.30	-53.01
O=C([N-]S(=O)(=O)C1CCCC1)C1(F)CCCCC1	REAL250004797130	0	37	-1.0	-50.34	299.05	3.59	-46.75
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797131	0	31	-1.0	-54.09	286.47	1.88	-52.21
O=C(CC1CCCC(=O)N1)[N-]S(=O)(=O)C1CCCC1	REAL250004797132	0	38	-1.0	-55.61	309.34	0.69	-54.92
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCSC1	REAL250004797133	0	35	-1.0	-48.73	293.52	3.36	-45.37
O=C([N-]S(=O)(=O)C1CCCC1)C1=NN2CCOC2=C1	REAL250004797134	0	33	-1.0	-58.91	287.83	-0.92	-59.83
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797135	0	36	-1.0	-54.70	316.74	5.14	-49.56
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=C1	REAL250004797136	0	39	-1.0	-56.79	325.43	3.45	-53.34
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=N1	REAL250004797137	0	30	-1.0	-55.32	268.55	-0.33	-55.65
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797138	0	40	-1.0	-51.27	329.34	5.33	-45.94
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797139	0	33	-1.0	-48.86	297.49	2.20	-46.66
O=C([N-]S(=O)(=O)C1CCCC1)C1=CON=C1C1CC1	REAL250004797140	0	34	-1.0	-51.01	297.43	2.98	-48.03
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN(CCF)N=C1	REAL250004797141	0	34	-1.0	-51.18	302.18	2.18	-49.00
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797142	0	31	-1.0	-54.40	268.32	3.00	-51.40
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(C2CC2)=N1	REAL250004797143	0	38	-1.0	-57.51	323.26	3.32	-54.19
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004797144	0	36	-1.0	-51.99	308.02	2.89	-49.10
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797145	0	35	-1.0	-49.52	296.06	3.38	-46.14
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797146	0	40	-1.0	-53.27	320.50	1.85	-51.42
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797147	0	37	-1.0	-59.03	314.94	1.59	-57.44
O=C([N-]S(=O)(=O)C1CCCC1)C1(F)CCOC1	REAL250004797148	0	32	-1.0	-50.24	271.70	0.40	-49.84
O=C([N-]S(=O)(=O)C1CCCC1)C1(CCF)CC1	REAL250004797149	0	34	-1.0	-49.90	291.61	3.20	-46.70
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=CN1C	REAL250004797150	0	38	-1.0	-60.78	315.51	4.15	-56.63
CC(C)(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250004797151	0	37	-1.0	-52.63	295.52	3.53	-49.10
O=C(CN1C=C(Cl)C=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004797152	0	31	-1.0	-52.31	289.47	2.03	-50.28
O=C([N-]S(=O)(=O)C1CCCC1)C1(C(F)F)CCCC1	REAL250004797153	0	37	-1.0	-56.09	305.69	3.91	-52.18
CC1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004797154	0	40	-1.0	-49.90	309.26	4.11	-45.79
O=C(COCC1=CC=NC=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797155	0	37	-1.0	-54.59	320.93	2.59	-52.00
N#CCCCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797156	0	37	-1.0	-54.62	317.52	3.93	-50.69
O=C(CC1(C(F)(F)F)CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797157	0	34	-1.0	-49.53	296.54	3.38	-46.15
CCOC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797158	0	38	-1.0	-54.53	313.61	2.30	-52.23
O=C(COCC1=CC=CN=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797159	0	37	-1.0	-55.50	320.89	2.56	-52.94
CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004797160	0	38	-1.0	-54.10	323.93	3.24	-50.86
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004797161	0	37	-1.0	-52.39	314.38	3.64	-48.75
O=C(CC1CCC(=O)NC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797162	0	38	-1.0	-49.38	309.02	0.32	-49.06
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN=CN=C1C1CC1	REAL250004797163	0	36	-1.0	-48.22	306.34	3.76	-44.46
O=C(COCC1CCCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797164	0	41	-1.0	-53.62	331.51	4.04	-49.58
O=C(CC1CC2CCC1O2)[N-]S(=O)(=O)C1CCCC1	REAL250004797165	0	39	-1.0	-50.99	309.67	2.27	-48.72
O=C([N-]S(=O)(=O)C1CCCC1)C1(C2CCC2)CCC1	REAL250004797166	0	41	-1.0	-50.89	316.75	4.91	-45.98
CC1(C)CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004797167	0	41	-1.0	-54.58	320.91	4.63	-49.95
CC1CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004797168	0	38	-1.0	-54.35	305.80	4.30	-50.05
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=N1	REAL250004797169	0	32	-1.0	-55.95	281.71	1.09	-54.86
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004797170	0	36	-1.0	-55.74	289.83	1.55	-54.19
CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797171	0	40	-1.0	-51.56	333.31	3.08	-48.48
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797172	0	42	-1.0	-49.28	335.73	4.70	-44.58
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCCO1	REAL250004797173	0	38	-1.0	-51.31	299.22	2.00	-49.31
COCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004797174	0	41	-1.0	-54.50	326.34	3.03	-51.47
O=C([N-]S(=O)(=O)C1CCCC1)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004797175	0	37	-1.0	-62.30	296.41	4.26	-58.04
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCC1	REAL250004797176	0	37	-1.0	-51.97	298.76	3.69	-48.28
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NC=C1C#N	REAL250004797177	0	34	-1.0	-49.88	305.29	2.49	-47.39
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797178	0	36	-1.0	-48.31	299.00	3.93	-44.38
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797179	0	40	-1.0	-53.60	317.86	3.09	-50.51
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797180	0	43	-1.0	-52.33	332.07	4.61	-47.72
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797181	0	34	-1.0	-61.92	291.51	1.79	-60.13
CC(CC(=O)[N-]S(=O)(=O)C1CCCC1)C1=CN(C)N=C1	REAL250004797182	0	40	-1.0	-51.67	331.91	3.14	-48.53
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004797183	0	38	-1.0	-53.71	319.47	5.44	-48.27
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN=CC(Cl)=C1	REAL250004797184	0	30	-1.0	-47.97	280.94	2.20	-45.77
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797185	0	45	-1.0	-51.08	346.81	5.06	-46.02
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797186	0	42	-1.0	-49.81	325.50	4.92	-44.89
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC(=O)CC1	REAL250004797187	0	39	-1.0	-46.76	310.20	3.02	-43.74
O=C([N-]S(=O)(=O)C1CCCC1)C1=NN2CCCCC2=C1	REAL250004797188	0	38	-1.0	-62.02	315.32	2.78	-59.24
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N(C)N=C1	REAL250004797189	0	34	-1.0	-49.90	286.98	2.30	-47.60
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797190	0	40	-1.0	-48.37	316.96	2.09	-46.28
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC(F)CC1	REAL250004797191	0	37	-1.0	-47.93	300.71	3.72	-44.21
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797192	0	36	-1.0	-58.78	307.31	2.99	-55.79
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=C1C	REAL250004797193	0	36	-1.0	-58.95	304.15	2.74	-56.21
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797194	0	34	-1.0	-49.21	292.72	3.32	-45.89
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797195	0	37	-1.0	-57.34	318.07	2.16	-55.18
C=CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004797196	0	41	-1.0	-51.96	324.56	5.10	-46.86
COC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=NN1C	REAL250004797197	0	35	-1.0	-55.84	306.49	0.49	-55.35
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004797198	0	30	-1.0	-46.11	271.04	2.23	-43.88
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2C=CC1C2	REAL250004797199	0	36	-1.0	-52.71	290.35	3.82	-48.89
CCCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=CN1	REAL250004797200	0	38	-1.0	-59.56	317.11	3.31	-56.25
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797201	0	40	-1.0	-51.87	325.03	3.19	-48.68
O=C([N-]S(=O)(=O)C1CCCC1)C1SCCCS1	REAL250004797202	0	33	-1.0	-54.48	293.81	3.45	-51.03
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC2CC2C1	REAL250004797203	0	38	-1.0	-51.33	301.42	4.27	-47.06
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797204	0	34	-1.0	-51.87	290.38	4.14	-47.73
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C2NC=NC2=C1	REAL250004797205	0	34	-1.0	-62.93	295.29	3.11	-59.82
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1(F)F	REAL250004797206	0	31	-1.0	-51.26	272.69	2.72	-48.54
CN1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1=O	REAL250004797207	0	38	-1.0	-47.57	310.00	1.60	-45.97
CC(CC(=O)[N-]S(=O)(=O)C1CCCC1)N1C=CC=N1	REAL250004797208	0	37	-1.0	-49.64	308.51	2.47	-47.17
O=C([N-]S(=O)(=O)C1CCCC1)C(F)=C1CCC1	REAL250004797209	0	32	-1.0	-51.81	277.04	3.13	-48.68
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797210	0	40	-1.0	-51.26	309.90	4.15	-47.11
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=N1	REAL250004797211	0	37	-1.0	-53.90	324.44	1.85	-52.05
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCC(F)C1	REAL250004797212	0	37	-1.0	-51.35	298.51	3.66	-47.69
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1(F)Cl	REAL250004797213	0	31	-1.0	-50.35	282.13	3.05	-47.30
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797214	0	37	-1.0	-49.67	297.70	3.22	-46.45
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797215	0	34	-1.0	-51.53	299.81	0.45	-51.08
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004797216	0	41	-1.0	-52.06	323.14	4.69	-47.37
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2(CCC2)C1	REAL250004797217	0	38	-1.0	-51.35	307.76	4.23	-47.12
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797218	0	34	-1.0	-58.80	294.77	0.91	-57.89
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797219	0	34	-1.0	-62.02	294.37	2.00	-60.02
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797220	0	38	-1.0	-53.08	310.47	4.35	-48.73
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC(=O)C1	REAL250004797221	0	33	-1.0	-49.64	278.37	2.04	-47.60
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN2CCCCC2=C1	REAL250004797222	0	39	-1.0	-63.08	320.15	4.65	-58.43
COCC1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004797223	0	38	-1.0	-51.03	315.27	2.15	-48.88
CC1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CC1(F)Cl	REAL250004797224	0	34	-1.0	-44.25	302.27	3.63	-40.62
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797225	0	40	-1.0	-51.32	329.01	4.02	-47.30
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797226	0	38	-1.0	-51.44	324.00	2.86	-48.58
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCCC1C1CC1	REAL250004797227	0	44	-1.0	-51.40	334.34	5.40	-46.00
O=C([N-]S(=O)(=O)C1CCCC1)C1=NN2CCOCC2=C1	REAL250004797228	0	36	-1.0	-60.85	305.77	0.38	-60.47
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797229	0	34	-1.0	-60.39	293.61	1.83	-58.56
O=C([N-]S(=O)(=O)C1CCCC1)C1(CF)CCC1	REAL250004797230	0	34	-1.0	-47.70	280.36	2.97	-44.73
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=N1	REAL250004797231	0	34	-1.0	-54.66	302.93	1.09	-53.57
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN(C2CCC2)N=N1	REAL250004797232	0	37	-1.0	-54.07	314.65	1.67	-52.40
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797233	0	43	-1.0	-52.40	342.00	5.03	-47.37
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797234	0	40	-1.0	-54.82	332.37	3.12	-51.70
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC(C2CC2)=C1	REAL250004797235	0	38	-1.0	-56.84	318.39	5.58	-51.26
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004797236	0	32	-1.0	-51.63	285.07	1.85	-49.78
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004797237	0	37	-1.0	-57.12	314.02	1.29	-55.83
N#CCCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797238	0	34	-1.0	-49.87	296.02	3.15	-46.72
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797239	0	37	-1.0	-52.17	311.06	3.45	-48.72
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797240	0	37	-1.0	-55.97	312.98	4.55	-51.42
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797241	0	37	-1.0	-53.50	311.31	3.51	-49.99
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797242	0	35	-1.0	-54.45	298.65	3.66	-50.79
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004797243	0	40	-1.0	-51.84	314.57	4.23	-47.61
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=CN1	REAL250004797244	0	38	-1.0	-59.91	315.73	3.12	-56.79
O=C(C=CC1CCCCCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797245	0	44	-1.0	-52.53	340.60	5.40	-47.13
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@H]1C1CCC1	REAL250004797246	0	38	-1.0	-52.95	312.27	4.61	-48.34
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004797247	0	39	-1.0	-52.65	304.83	4.36	-48.29
CC(CC(=O)[N-]S(=O)(=O)C1CCCC1)N1C=CN=C1	REAL250004797248	0	37	-1.0	-45.73	309.14	3.98	-41.75
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797249	0	37	-1.0	-60.63	315.14	2.70	-57.93
O=C([N-]S(=O)(=O)C1CCCC1)[C@]12C[C@H]1COC2	REAL250004797250	0	33	-1.0	-53.83	278.34	1.08	-52.75
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797251	0	40	-1.0	-59.48	328.27	0.86	-58.62
O=C([N-]S(=O)(=O)C1CCCC1)C1CC1C1CCCC1	REAL250004797252	0	41	-1.0	-53.71	323.06	4.95	-48.76
CSCC1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004797253	0	38	-1.0	-50.31	324.62	4.21	-46.10
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797254	0	39	-1.0	-51.63	308.32	3.55	-48.08
N#CC1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CCCCC1	REAL250004797255	0	41	-1.0	-56.08	324.27	3.98	-52.10
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797256	0	38	-1.0	-51.85	316.90	3.73	-48.12
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797257	0	39	-1.0	-54.49	307.87	2.74	-51.75
CC(=CC(=O)[N-]S(=O)(=O)C1CCCC1)C(C)(C)C	REAL250004797258	0	40	-1.0	-52.00	315.76	3.99	-48.01
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2CCCC2)N=N1	REAL250004797259	0	34	-1.0	-58.99	302.23	1.14	-57.85
O=C(CN1C=C(C2CC2)C=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004797260	0	38	-1.0	-55.49	323.69	3.64	-51.85
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2(CC2(F)F)C1	REAL250004797261	0	35	-1.0	-52.70	304.24	3.94	-48.76
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2CC2C1	REAL250004797262	0	35	-1.0	-50.93	284.45	3.62	-47.31
CC(=CC(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CO1	REAL250004797263	0	35	-1.0	-51.74	301.07	3.40	-48.34
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=NN1C(F)F	REAL250004797264	0	31	-1.0	-53.08	279.32	2.08	-51.00
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797265	0	40	-1.0	-56.11	326.67	5.15	-50.96
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004797266	0	40	-1.0	-50.29	330.46	3.07	-47.22
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCC2CC21	REAL250004797267	0	38	-1.0	-53.23	300.27	4.20	-49.03
O=C(CCCC1=CC=CN=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797268	0	39	-1.0	-52.95	329.30	3.87	-49.08
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C(CF)C=C1	REAL250004797269	0	34	-1.0	-55.38	297.18	4.30	-51.08
COC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCOC1	REAL250004797270	0	39	-1.0	-54.24	306.85	1.36	-52.88
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)C1CCCC1	REAL250004797271	0	34	-1.0	-51.20	296.72	3.56	-47.64
COCCCOCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797272	0	41	-1.0	-47.99	342.87	1.00	-46.99
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797273	0	37	-1.0	-53.22	319.28	1.41	-51.81
CC1=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)OC=C1	REAL250004797274	0	34	-1.0	-53.22	291.97	2.82	-50.40
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN=C2CCCN12	REAL250004797275	0	35	-1.0	-59.05	297.00	2.87	-56.18
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797276	0	39	-1.0	-48.99	319.13	3.91	-45.08
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(N)=N1	REAL250004797277	0	34	-1.0	-46.70	291.73	0.51	-46.19
O=C([N-]S(=O)(=O)C1CCCC1)C1=C2CCCCN2C=C1	REAL250004797278	0	39	-1.0	-62.66	317.29	4.60	-58.06
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C(C2CC2)C=C1	REAL250004797279	0	38	-1.0	-54.34	318.99	5.59	-48.75
COC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCCC1	REAL250004797280	0	41	-1.0	-53.90	327.78	3.78	-50.12
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797281	0	37	-1.0	-50.26	311.71	3.55	-46.71
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797282	0	37	-1.0	-52.42	296.38	3.34	-49.08
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2(C1)CCCCC2	REAL250004797283	0	44	-1.0	-52.03	338.43	5.29	-46.74
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797284	0	38	-1.0	-55.25	302.48	3.24	-52.01
CC(CC(=O)[N-]S(=O)(=O)C1CCCC1)C1CCCO1	REAL250004797285	0	41	-1.0	-51.34	321.58	2.69	-48.65
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN(C2CC2)N=N1	REAL250004797286	0	34	-1.0	-54.57	298.98	1.22	-53.35
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004797287	0	34	-1.0	-48.07	294.56	3.26	-44.81
O=C(COCC(F)F)[N-]S(=O)(=O)C1CCCC1	REAL250004797288	0	31	-1.0	-57.85	279.75	1.62	-56.23
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004797289	0	41	-1.0	-51.43	323.05	4.46	-46.97
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797290	0	41	-1.0	-51.23	332.92	2.94	-48.29
O=C([N-]S(=O)(=O)C1CCCC1)C1=NC=CC=C1F	REAL250004797291	0	30	-1.0	-62.07	269.59	1.64	-60.43
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797292	0	31	-1.0	-54.90	271.26	2.03	-52.87
COCC(OC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797293	0	35	-1.0	-50.88	295.62	0.50	-50.38
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN=C2COCCN12	REAL250004797294	0	36	-1.0	-54.22	302.85	1.39	-52.83
CC(CC(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CO1	REAL250004797295	0	37	-1.0	-49.43	310.40	3.53	-45.90
O=C([N-]S(=O)(=O)C1CCCC1)C1C2CCCCCCC21	REAL250004797296	0	44	-1.0	-53.03	327.99	5.07	-47.96
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC2=NN=NN2C=C1	REAL250004797297	0	32	-1.0	-48.01	285.97	1.59	-46.42
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC(C2CC2)CC1	REAL250004797298	0	44	-1.0	-52.00	338.49	5.51	-46.49
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797299	0	40	-1.0	-52.30	329.78	3.61	-48.69
COC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797300	0	35	-1.0	-50.52	292.23	1.35	-49.17
CCOC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250004797301	0	38	-1.0	-54.35	314.33	3.57	-50.78
O=C(C=CC1=CC=CS1)[N-]S(=O)(=O)C1CCCC1	REAL250004797302	0	32	-1.0	-53.67	291.76	3.66	-50.01
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797303	0	40	-1.0	-56.88	329.38	5.39	-51.49
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN(C2CC2)N=C1	REAL250004797304	0	35	-1.0	-53.77	303.71	2.70	-51.07
CC(CC(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=NC=C1	REAL250004797305	0	39	-1.0	-49.00	321.73	3.53	-45.47
O=C(CC1=CSC=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004797306	0	30	-1.0	-55.59	275.06	1.24	-54.35
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1COC(=O)N1	REAL250004797307	0	30	-1.0	-49.63	263.98	-2.32	-51.95
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCC2(CC2)C1	REAL250004797308	0	41	-1.0	-52.51	325.15	4.93	-47.58
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797309	0	37	-1.0	-50.93	311.42	3.25	-47.68
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797310	0	34	-1.0	-50.83	292.44	3.61	-47.22
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797310	1	35	0.0	-45.58	295.86	4.12	-41.46
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1C	REAL250004797311	0	38	-1.0	-55.83	313.19	3.49	-52.34
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797312	0	37	-1.0	-69.33	314.79	2.15	-67.18
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797313	0	31	-1.0	-48.24	283.62	2.13	-46.11
CC1=CC(C)=CC(CC(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797314	0	40	-1.0	-52.88	334.39	5.39	-47.49
CCOC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004797315	0	38	-1.0	-51.07	308.46	2.32	-48.75
CCCCC(C(=O)[N-]S(=O)(=O)C1CCCC1)C(C)C	REAL250004797316	0	45	-1.0	-49.82	345.83	5.74	-44.08
COC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCC1	REAL250004797317	0	38	-1.0	-55.08	306.34	2.98	-52.10
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004797318	0	33	-1.0	-51.74	277.81	1.27	-50.47
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004797319	0	35	-1.0	-52.00	286.00	3.70	-48.30
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC2(CC2)CC1	REAL250004797320	0	41	-1.0	-51.78	325.10	4.94	-46.84
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797321	0	31	-1.0	-60.20	288.17	1.64	-58.56
O=C([N-]S(=O)(=O)C1CCCC1)C1=C(Cl)SC=C1	REAL250004797322	0	28	-1.0	-53.10	274.57	2.90	-50.20
CC(=CC(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CS1	REAL250004797323	0	35	-1.0	-51.20	310.07	4.38	-46.82
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2(CC2)C1	REAL250004797324	0	35	-1.0	-51.75	290.65	3.76	-47.99
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2CCCC2)N=N1	REAL250004797325	0	36	-1.0	-55.90	309.76	1.35	-54.55
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797326	0	34	-1.0	-54.50	293.55	1.98	-52.52
O=C(CC1=CC(C2CC2)=NO1)[N-]S(=O)(=O)C1CCCC1	REAL250004797327	0	37	-1.0	-52.25	318.65	3.74	-48.51
O=C([N-]S(=O)(=O)C1CCCC1)C1=CSC=C1Cl	REAL250004797328	0	28	-1.0	-53.71	274.54	2.84	-50.87
CCC(CC(=O)[N-]S(=O)(=O)C1CCCC1)C(C)(C)C	REAL250004797329	0	45	-1.0	-49.45	334.02	4.41	-45.04
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797330	0	37	-1.0	-50.84	309.56	4.84	-46.00
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C(C(F)F)O1	REAL250004797331	0	31	-1.0	-49.55	287.14	2.49	-47.06
O=C([N-]S(=O)(=O)C1CCCC1)C1=C(C(F)F)N=CO1	REAL250004797332	0	30	-1.0	-50.87	274.65	-1.07	-51.94
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=NC2=CC=NN21	REAL250004797333	0	33	-1.0	-54.37	290.40	2.54	-51.83
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN2CCOCC2=N1	REAL250004797334	0	36	-1.0	-61.19	306.16	1.11	-60.08
CCOC(C(=O)[N-]S(=O)(=O)C1CCCC1)C(C)C	REAL250004797335	0	40	-1.0	-51.99	323.43	3.99	-48.00
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C1CCCC1)C(C)C	REAL250004797336	0	40	-1.0	-47.47	319.11	1.40	-46.07
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797337	0	37	-1.0	-48.54	300.12	0.32	-48.22
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797338	0	30	-1.0	-48.46	266.15	1.41	-47.05
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797339	0	33	-1.0	-48.79	287.63	2.14	-46.65
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004797340	0	35	-1.0	-51.94	303.95	3.69	-48.25
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004797341	0	36	-1.0	-68.76	305.60	-0.79	-69.55
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797342	0	37	-1.0	-47.54	305.05	0.23	-47.31
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1CCC(=O)O1	REAL250004797343	0	31	-1.0	-52.27	270.24	2.24	-50.03
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797344	0	33	-1.0	-49.78	283.74	0.33	-49.45
O=C([N-]S(=O)(=O)C1CCCC1)C1=NC=C2C=CC=CN21	REAL250004797345	0	34	-1.0	-63.25	294.86	3.81	-59.44
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797346	0	36	-1.0	-49.62	307.50	2.72	-46.90
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CCCC2)S1	REAL250004797347	0	34	-1.0	-54.19	299.10	3.83	-50.36
O=C([N-]S(=O)(=O)C1CCCC1)C12CC1CCCC2	REAL250004797348	0	38	-1.0	-54.85	301.15	4.19	-50.66
O=C([N-]S(=O)(=O)C1CCCC1)C1(C(F)F)CCC1	REAL250004797349	0	34	-1.0	-48.58	286.50	3.07	-45.51
CC1OC(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2)C1C	REAL250004797350	0	41	-1.0	-50.04	313.74	2.19	-47.85
O=C([N-]S(=O)(=O)C1CCCC1)[C@]12CCC[C@H]1OCC2	REAL250004797351	0	39	-1.0	-52.47	308.65	2.15	-50.32
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797352	0	37	-1.0	-54.43	300.47	2.43	-52.00
CSC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CO1	REAL250004797353	0	32	-1.0	-54.04	296.99	2.61	-51.43
O=C([N-]S(=O)(=O)C1CCCC1)C1=COC(C(F)F)=C1	REAL250004797354	0	31	-1.0	-55.40	286.98	2.49	-52.91
O=C([N-]S(=O)(=O)C1CCCC1)C1CC(C2CC2)C1	REAL250004797355	0	38	-1.0	-52.30	311.51	4.56	-47.74
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797356	0	38	-1.0	-66.69	312.09	1.82	-64.87
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004797357	0	35	-1.0	-52.18	310.24	4.39	-47.79
O=C([N-]S(=O)(=O)C1CCCC1)C1(F)CCOCC1	REAL250004797358	0	35	-1.0	-49.14	290.36	1.21	-47.93
CC1C(C(=O)[N-]S(=O)(=O)C2CCCC2)C1C1CC1	REAL250004797359	0	38	-1.0	-53.20	313.79	4.60	-48.60
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCC12CC2	REAL250004797360	0	38	-1.0	-53.12	305.75	4.15	-48.97
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC2CCC1C2	REAL250004797361	0	41	-1.0	-54.78	312.18	4.33	-50.45
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1C	REAL250004797362	0	37	-1.0	-51.27	308.64	1.65	-49.62
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797363	0	37	-1.0	-47.33	303.88	2.83	-44.50
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CN=N1	REAL250004797364	0	29	-1.0	-55.56	260.08	0.49	-55.07
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797365	0	34	-1.0	-64.42	292.54	1.98	-62.44
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C(C)O1	REAL250004797366	0	38	-1.0	-49.49	303.78	1.80	-47.69
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2CC1C1CC12	REAL250004797367	0	39	-1.0	-51.95	295.34	4.24	-47.71
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(C)=N1	REAL250004797368	0	37	-1.0	-55.52	313.25	2.61	-52.91
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004797369	0	34	-1.0	-48.08	307.39	2.58	-45.50
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C(C)C(C)(C)C	REAL250004797370	0	45	-1.0	-50.67	326.53	4.20	-46.47
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCNC1=O	REAL250004797371	0	38	-1.0	-51.15	302.47	0.47	-50.68
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004797372	0	40	-1.0	-49.67	330.86	3.43	-46.24
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797373	0	33	-1.0	-58.45	290.20	2.28	-56.17
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797374	0	33	-1.0	-45.85	286.84	2.26	-43.59
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CO1	REAL250004797375	0	29	-1.0	-47.09	273.35	1.92	-45.17
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN(C(F)F)N=C1	REAL250004797376	0	31	-1.0	-51.31	286.64	1.31	-50.00
CCOCCCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797377	0	43	-1.0	-51.20	352.19	3.45	-47.75
O=C([N-]S(=O)(=O)C1CCCC1)C1=NC=C2CCCCN21	REAL250004797378	0	38	-1.0	-58.67	311.61	3.38	-55.29
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797379	0	30	-1.0	-56.57	264.92	1.27	-55.30
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN2C=CN=C2N=C1	REAL250004797380	0	33	-1.0	-48.46	290.73	4.60	-43.86
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797381	0	38	-1.0	-52.71	311.78	4.57	-48.14
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1C	REAL250004797382	0	37	-1.0	-54.36	310.94	2.49	-51.87
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN(CC2CC2)N=C1	REAL250004797383	0	38	-1.0	-53.13	326.89	3.61	-49.52
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN=C2C=CNC2=C1	REAL250004797384	0	34	-1.0	-56.96	295.17	1.61	-55.35
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)N=C1	REAL250004797385	0	39	-1.0	-57.35	327.95	3.86	-53.49
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004797386	0	39	-1.0	-57.52	307.12	3.06	-54.46
CN1N=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797387	0	29	-1.0	-53.94	263.34	-0.93	-54.87
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN=C(C2CC2)O1	REAL250004797388	0	34	-1.0	-53.88	300.03	0.93	-52.95
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004797389	0	33	-1.0	-53.50	288.99	-0.33	-53.83
CN1CCC(CC(=O)[N-]S(=O)(=O)C2CCCC2)C1=O	REAL250004797390	0	38	-1.0	-66.18	312.09	2.89	-63.29
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797391	0	43	-1.0	-53.88	328.35	4.61	-49.27
O=C(CC1=CC=C(F)C=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004797392	0	33	-1.0	-54.38	291.43	2.53	-51.85
CC1=COC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797393	0	31	-1.0	-54.54	273.98	2.07	-52.47
O=C(C=CC1=CC=CC=C1F)[N-]S(=O)(=O)C1CCCC1	REAL250004797394	0	35	-1.0	-57.29	307.02	4.62	-52.67
O=C(C=CC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797395	0	35	-1.0	-50.98	307.91	4.65	-46.33
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CN2N=CC=C12	REAL250004797396	0	34	-1.0	-55.49	294.74	3.55	-51.94
O=C(CC1CCNC1=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797397	0	35	-1.0	-64.91	291.01	0.57	-64.34
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797398	0	34	-1.0	-52.02	287.17	-1.13	-53.15
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)NC=N1	REAL250004797399	0	31	-1.0	-52.14	268.79	1.40	-50.74
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)C3CCCC3)CC2)=C1	REAL250004797400	0	37	-1.0	-48.90	315.68	4.02	-44.88
CN1C=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC1=O	REAL250004797401	0	33	-1.0	-61.54	290.31	1.88	-59.66
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004797402	0	40	-1.0	-54.15	323.71	0.48	-53.67
CCCC(CC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797403	0	39	-1.0	-49.49	308.19	4.42	-45.07
O=C([N-]S(=O)(=O)C1CCCC1)C1C2(CC2)C12CC2	REAL250004797404	0	36	-1.0	-54.06	307.57	4.83	-49.23
CC(C)(CC(=O)[N-]S(=O)(=O)C1CCCC1)CC(F)F	REAL250004797405	0	39	-1.0	-47.53	309.92	3.60	-43.93
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC=CCC1	REAL250004797406	0	38	-1.0	-51.26	299.77	4.13	-47.13
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1C	REAL250004797407	0	38	-1.0	-59.92	316.02	4.34	-55.58
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC(F)(F)C1	REAL250004797408	0	34	-1.0	-46.37	287.94	3.04	-43.33
CC(C)OC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004797409	0	41	-1.0	-52.03	326.01	2.84	-49.19
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC(=O)N1	REAL250004797410	0	35	-1.0	-49.38	292.55	-0.41	-49.79
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797411	0	37	-1.0	-60.48	308.09	2.95	-57.53
O=C(C=CC1=CSC=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797412	0	32	-1.0	-52.93	292.21	3.55	-49.38
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797413	0	38	-1.0	-51.12	316.07	4.89	-46.23
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797414	0	37	-1.0	-47.28	294.02	3.28	-44.00
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)C3CCCC3)(C1)C2	REAL250004797415	0	44	-1.0	-53.07	352.82	5.45	-47.62
CC1COC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797416	0	35	-1.0	-54.78	288.92	2.17	-52.61
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1CCO[C@H]1C1CC1	REAL250004797417	0	39	-1.0	-50.22	316.30	2.86	-47.36
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797418	0	40	-1.0	-62.10	335.66	3.54	-58.56
CC1(C)COC(CC(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797419	0	41	-1.0	-55.50	328.77	3.19	-52.31
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797420	0	38	-1.0	-51.95	305.55	1.62	-50.33
C=C1CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004797421	0	38	-1.0	-51.18	306.11	4.07	-47.11
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC=CCCC1	REAL250004797422	0	41	-1.0	-50.71	312.72	4.47	-46.24
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797423	0	38	-1.0	-54.65	313.56	3.52	-51.13
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=NN1C1CC1	REAL250004797424	0	35	-1.0	-52.35	299.51	3.29	-49.06
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797425	0	33	-1.0	-46.56	286.99	2.26	-44.30
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCCO1	REAL250004797426	0	38	-1.0	-56.60	303.93	2.82	-53.78
O=C(COCC1=CC=CC=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004797427	0	37	-1.0	-54.60	318.82	2.65	-51.95
O=C([N-]S(=O)(=O)C1CCCC1)C1(C2CC2)CCC1	REAL250004797428	0	38	-1.0	-52.34	302.31	4.32	-48.02
O=C([N-]S(=O)(=O)C1CCCC1)C1(C2CC2)CC1	REAL250004797429	0	35	-1.0	-51.91	286.83	4.02	-47.89
COC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCSC1	REAL250004797430	0	36	-1.0	-46.77	300.09	1.65	-45.12
O=C([N-]S(=O)(=O)C1CCCC1)C1(C2CCCCC2)CC1	REAL250004797431	0	44	-1.0	-54.18	339.55	5.69	-48.49
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797432	0	34	-1.0	-59.25	297.00	2.54	-56.71
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797433	0	39	-1.0	-50.41	308.55	2.29	-48.12
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797434	0	38	-1.0	-63.10	311.98	-0.37	-63.47
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797435	0	38	-1.0	-52.53	303.74	4.05	-48.48
C#CCSCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797436	0	30	-1.0	-51.96	282.47	2.94	-49.02
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797437	0	35	-1.0	-58.43	304.83	2.06	-56.37
O=C([N-]S(=O)(=O)C1CCCC1)C1=NC=CC=N1	REAL250004797438	0	29	-1.0	-61.47	260.67	0.78	-60.69
O=C([N-]S(=O)(=O)C1CCCC1)C1C2CCC(=O)C21	REAL250004797439	0	34	-1.0	-49.29	279.90	2.64	-46.65
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797440	0	35	-1.0	-62.63	305.56	-0.45	-63.08
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797441	0	38	-1.0	-50.63	317.20	2.60	-48.03
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N(C)C1=O	REAL250004797442	0	35	-1.0	-52.58	301.99	2.14	-50.44
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797443	0	30	-1.0	-49.45	266.56	1.47	-47.98
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004797444	0	32	-1.0	-47.44	282.50	1.23	-46.21
O=C([N-]S(=O)(=O)C1CCCC1)[C@]12C[C@H]1CCC2	REAL250004797445	0	35	-1.0	-54.18	287.84	3.68	-50.50
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797446	0	35	-1.0	-61.84	306.05	4.03	-57.81
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797447	0	38	-1.0	-51.19	303.54	4.22	-46.97
O=C(CC1CCCC1(F)F)[N-]S(=O)(=O)C1CCCC1	REAL250004797448	0	37	-1.0	-57.74	304.71	3.73	-54.01
O=C([N-]S(=O)(=O)C1CCCC1)C1CC[C@@H]2C[C@@H]2CC1	REAL250004797449	0	41	-1.0	-51.87	307.60	4.57	-47.30
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797450	0	35	-1.0	-49.72	306.64	4.49	-45.23
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)C=CCC1	REAL250004797451	0	35	-1.0	-51.55	286.93	3.39	-48.16
CCCCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004797452	0	40	-1.0	-53.94	328.27	4.60	-49.34
CC1=CC(CC(=O)[N-]S(=O)(=O)C2CCCC2)=NO1	REAL250004797453	0	33	-1.0	-57.68	288.34	2.26	-55.42
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797454	0	45	-1.0	-53.25	329.34	4.18	-49.07
O=C([N-]S(=O)(=O)C1CCCC1)[C@]12C[C@H]1COC21CCC1	REAL250004797455	0	40	-1.0	-53.94	318.69	3.05	-50.89
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797456	0	33	-1.0	-51.02	289.11	2.26	-48.76
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797457	0	37	-1.0	-48.26	303.71	3.65	-44.61
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797458	0	38	-1.0	-51.74	323.02	3.09	-48.65
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC2=CC=CN2C=N1	REAL250004797459	0	34	-1.0	-60.53	297.68	4.83	-55.70
C=CC1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CCCCC1	REAL250004797460	0	44	-1.0	-49.39	327.98	4.75	-44.64
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797461	0	37	-1.0	-50.53	319.59	3.48	-47.05
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797462	0	40	-1.0	-60.72	333.83	3.23	-57.49
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN(C2CCC2)N=C1	REAL250004797463	0	38	-1.0	-53.37	319.38	3.15	-50.22
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC2=NC=CC=C2O1	REAL250004797464	0	33	-1.0	-56.25	293.52	1.96	-54.29
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=NN1C1CCC1	REAL250004797465	0	38	-1.0	-51.41	316.07	3.87	-47.54
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC2=C1OCC2	REAL250004797466	0	36	-1.0	-63.68	304.59	4.18	-59.50
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2CCCC2)=NO1	REAL250004797467	0	36	-1.0	-52.57	309.88	2.99	-49.58
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797468	0	43	0.0	-39.88	325.22	3.82	-36.06
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797468	1	43	0.0	-41.18	326.15	3.86	-37.32
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797468	1	42	-1.0	-48.74	318.07	1.53	-47.21
O=C(C=CC1=CN=CC(F)=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797469	0	34	-1.0	-49.70	302.81	2.87	-46.83
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797470	0	38	-1.0	-48.93	308.53	1.98	-46.95
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797471	0	40	-1.0	-53.11	325.76	5.11	-48.00
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NC=N1	REAL250004797472	0	33	-1.0	-51.17	292.82	-0.17	-51.34
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797473	0	33	-1.0	-53.28	292.66	-1.94	-55.22
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1CSCC(=O)N1	REAL250004797474	0	33	-1.0	-46.10	291.86	-0.24	-46.34
CC(C)(CC(=O)[N-]S(=O)(=O)C1CCCC1)C(F)F	REAL250004797475	0	36	-1.0	-45.93	295.34	3.06	-42.87
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797476	0	35	-1.0	-52.31	295.87	1.45	-50.86
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C(F)O1	REAL250004797477	0	28	-1.0	-48.27	258.05	1.50	-46.77
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCCC1F	REAL250004797478	0	37	-1.0	-52.28	298.86	3.89	-48.39
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797479	0	43	-1.0	-54.44	325.39	4.17	-50.27
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(C)=C1	REAL250004797480	0	36	-1.0	-57.23	302.52	2.83	-54.40
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC=CC1	REAL250004797481	0	35	-1.0	-51.58	286.54	3.39	-48.19
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CCCC2)COC1	REAL250004797482	0	38	-1.0	-50.05	302.26	1.52	-48.53
O=C([N-]S(=O)(=O)C1CCCC1)C1=C2C=COC2=CC=N1	REAL250004797483	0	33	-1.0	-60.44	290.26	1.89	-58.55
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1C	REAL250004797484	0	36	-1.0	-58.65	304.24	2.78	-55.87
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN2CCCCC2=N1	REAL250004797485	0	38	-1.0	-63.39	314.78	3.49	-59.90
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797486	0	38	-1.0	-50.68	320.57	3.74	-46.94
O=C(CC1CCCOCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797487	0	41	-1.0	-49.79	314.48	2.34	-47.45
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004797488	0	35	-1.0	-53.09	308.39	2.59	-50.50
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004797489	0	43	-1.0	-53.26	327.43	4.51	-48.75
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)COC1	REAL250004797490	0	41	-1.0	-52.37	322.36	2.21	-50.16
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)N=N1	REAL250004797491	0	33	-1.0	-63.47	287.61	0.62	-62.85
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797492	0	36	-1.0	-48.66	309.90	3.04	-45.62
CC1(C)C(CC(=O)[N-]S(=O)(=O)C2CCCC2)C1(C)C	REAL250004797493	0	43	-1.0	-52.75	334.50	4.71	-48.04
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)C3CCCC3)C2)C1	REAL250004797494	0	44	-1.0	-52.00	344.91	5.24	-46.76
CC(C)CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C(C)C	REAL250004797495	0	45	-1.0	-50.66	342.54	4.73	-45.93
CC1(C)C2CCC(C2)C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797496	0	44	-1.0	-53.55	326.56	4.76	-48.79
C[C@@H](C(=O)[N-]S(=O)(=O)C1CCCC1)N1C=NN=N1	REAL250004797497	0	32	-1.0	-50.65	280.00	1.01	-49.64
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797498	0	34	-1.0	-50.40	291.78	-0.60	-51.00
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004797499	0	38	-1.0	-48.77	307.81	3.88	-44.89
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(F)=C1	REAL250004797500	0	32	-1.0	-52.20	295.01	3.93	-48.27
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC=N1	REAL250004797501	0	34	-1.0	-57.85	301.31	-1.45	-59.30
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797502	0	34	-1.0	-67.07	299.96	-1.65	-68.72
CC1(OCC(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004797503	0	41	-1.0	-54.04	325.77	3.76	-50.28
O=C(CCC1CC(F)(F)C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797504	0	37	-1.0	-48.69	314.50	4.10	-44.59
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=C1F	REAL250004797505	0	33	-1.0	-54.92	292.28	2.16	-52.76
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004797506	0	36	-1.0	-52.19	293.29	1.91	-50.28
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797507	0	40	-1.0	-50.62	324.70	4.56	-46.06
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2CCCC2)CCO1	REAL250004797508	0	41	-1.0	-51.37	320.13	2.38	-48.99
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1C[C@@H](OC(F)F)C1	REAL250004797509	0	35	-1.0	-52.56	303.79	1.72	-50.84
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797510	0	40	-1.0	-49.70	312.80	4.26	-45.44
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1CCC[C@H]1C1CC1	REAL250004797511	0	41	-1.0	-52.94	323.54	4.96	-47.98
COC1CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797512	0	38	-1.0	-56.59	307.40	2.25	-54.34
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2CCCC21	REAL250004797513	0	38	-1.0	-51.55	296.67	4.06	-47.49
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797514	0	37	-1.0	-57.07	313.12	3.02	-54.05
CCC1=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CS1	REAL250004797515	0	33	-1.0	-57.09	298.80	1.77	-55.32
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC2CC2CC1	REAL250004797516	0	41	-1.0	-51.95	307.94	4.59	-47.36
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797517	0	41	-1.0	-50.27	317.52	4.73	-45.54
O=C([N-]S(=O)(=O)C1CCCC1)C1=CCCOCC1	REAL250004797518	0	36	-1.0	-52.85	292.71	2.00	-50.85
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797519	0	41	-1.0	-54.98	320.86	4.64	-50.34
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797520	0	34	-1.0	-53.23	296.38	2.82	-50.41
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C(C2CC2)O1	REAL250004797521	0	35	-1.0	-55.66	305.03	3.80	-51.86
CC1(CCC(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004797522	0	37	-1.0	-49.86	301.63	3.78	-46.08
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004797523	0	39	-1.0	-55.22	306.71	4.69	-50.53
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797524	0	41	-1.0	-52.37	320.21	4.65	-47.72
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797525	0	40	-1.0	-53.89	325.69	5.57	-48.32
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797526	0	34	-1.0	-71.32	294.52	2.98	-68.34
O=C(CC1=NOC(C2CC2)=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797527	0	37	-1.0	-58.23	319.38	3.84	-54.39
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797528	0	35	-1.0	-54.06	301.51	4.58	-49.48
O=C(C=CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797529	0	35	-1.0	-51.80	308.52	4.65	-47.15
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004797530	0	41	-1.0	-51.83	312.57	4.61	-47.22
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797531	0	33	-1.0	-50.49	288.39	2.06	-48.43
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN2CCOCC2=C1	REAL250004797532	0	37	-1.0	-59.87	311.10	2.24	-57.63
COC1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004797533	0	35	-1.0	-54.64	292.22	2.57	-52.07
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797534	0	41	-1.0	-50.84	319.15	4.93	-45.91
CC1=NSC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797535	0	30	-1.0	-49.20	276.94	1.63	-47.57
O=C([N-]S(=O)(=O)C1CCCC1)C1=C2C=CC=CN2C=N1	REAL250004797536	0	34	-1.0	-69.42	295.73	4.59	-64.83
CCOCCOCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797537	0	41	-1.0	-49.59	343.18	1.35	-48.24
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@H]1C1CCCO1	REAL250004797538	0	39	-1.0	-52.66	318.03	3.00	-49.66
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797539	0	33	-1.0	-45.19	277.60	2.38	-42.81
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCNC(=O)C1	REAL250004797540	0	38	-1.0	-56.13	307.55	-0.05	-56.18
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797541	0	34	-1.0	-50.67	303.45	3.85	-46.82
O=C([N-]S(=O)(=O)C1CCCC1)C1CC=CCO1	REAL250004797542	0	33	-1.0	-54.00	278.22	2.22	-51.78
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797543	0	34	-1.0	-53.34	286.00	3.24	-50.10
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2(CC2(F)F)C1	REAL250004797544	0	35	-1.0	-52.70	304.24	3.94	-48.76
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1C1CC1	REAL250004797545	0	38	-1.0	-56.42	313.02	5.48	-50.94
O=C(C=CC1=NC=CS1)[N-]S(=O)(=O)C1CCCC1	REAL250004797546	0	31	-1.0	-52.35	289.14	1.94	-50.41
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1C	REAL250004797547	0	38	-1.0	-55.19	318.66	3.54	-51.65
COC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=CS1	REAL250004797548	0	32	-1.0	-60.60	290.73	2.71	-57.89
O=C([N-]S(=O)(=O)C1CCCC1)C1C(F)(F)C12CCC2	REAL250004797549	0	35	-1.0	-50.15	300.91	3.93	-46.22
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797550	0	37	-1.0	-49.61	309.59	3.86	-45.75
C#CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCCO1	REAL250004797551	0	40	-1.0	-52.72	324.10	3.36	-49.36
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797552	0	37	-1.0	-50.43	309.55	1.36	-49.07
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1CCCC1	REAL250004797553	0	32	-1.0	-51.47	282.76	2.26	-49.21
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(C)=N1	REAL250004797554	0	40	-1.0	-54.46	335.22	3.37	-51.09
CCCN1N=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1C	REAL250004797555	0	40	-1.0	-53.34	332.91	3.25	-50.09
O=C(COCC(F)(F)F)[N-]S(=O)(=O)C1CCCC1	REAL250004797556	0	31	-1.0	-52.42	286.31	1.76	-50.66
CC(C)(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCCO1	REAL250004797557	0	41	-1.0	-53.59	321.02	3.36	-50.23
CCC(C(=O)[N-]S(=O)(=O)C1CCCC1)C(C)C	REAL250004797558	0	39	-1.0	-48.98	302.84	4.19	-44.79
O=C([N-]S(=O)(=O)C1CCCC1)C1=COC2=C1COC2	REAL250004797559	0	33	-1.0	-54.51	288.49	0.83	-53.68
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797560	0	38	-1.0	-54.34	317.32	5.37	-48.97
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)C1CCCC1)CC2	REAL250004797561	0	44	-1.0	-54.79	327.45	5.01	-49.78
N#CC1=CN(CC(=O)[N-]S(=O)(=O)C2CCCC2)N=C1	REAL250004797562	0	32	-1.0	-52.16	293.66	1.96	-50.20
CC(=CC(=O)[N-]S(=O)(=O)C1CCCC1)C(C)C	REAL250004797563	0	37	-1.0	-51.48	299.73	3.59	-47.89
O=C(CCC1=CON=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797564	0	33	-1.0	-48.88	287.96	2.27	-46.61
O=C([N-]S(=O)(=O)C1CCCC1)C1C2CCOCC21	REAL250004797565	0	36	-1.0	-55.59	286.10	3.08	-52.51
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004797566	0	37	-1.0	-52.31	314.51	3.68	-48.63
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C(C)O1	REAL250004797567	0	37	-1.0	-55.02	313.33	3.75	-51.27
CCC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C(C)O1	REAL250004797568	0	37	-1.0	-54.10	313.33	3.75	-50.35
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797569	0	39	-1.0	-57.42	315.54	3.60	-53.82
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797570	0	35	-1.0	-47.30	292.35	1.14	-46.16
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797571	0	38	-1.0	-60.98	324.34	3.20	-57.78
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797572	0	45	-1.0	-49.66	344.62	4.83	-44.83
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C(C)O1	REAL250004797573	0	40	-1.0	-53.72	334.83	4.53	-49.19
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)OC=N1	REAL250004797574	0	33	-1.0	-51.36	286.39	-0.60	-51.96
O=C([N-]S(=O)(=O)C1CCCC1)C1=C(C2CCC2)OC=N1	REAL250004797575	0	37	-1.0	-56.80	312.75	0.80	-56.00
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=CS1	REAL250004797576	0	30	-1.0	-56.50	271.95	1.05	-55.45
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797577	0	40	-1.0	-53.97	312.46	3.84	-50.13
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N(C)N=C1	REAL250004797578	0	40	-1.0	-51.14	327.97	3.63	-47.51
O=C([N-]S(=O)(=O)C1CCCC1)C1=CSC2=NC=CN12	REAL250004797579	0	31	-1.0	-48.50	284.53	3.25	-45.25
CSC(C(=O)[N-]S(=O)(=O)C1CCCC1)C(C)C	REAL250004797580	0	37	-1.0	-48.70	311.23	3.48	-45.22
NC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004797581	0	33	-1.0	-48.30	297.45	-3.43	-51.73
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC(C)=N1	REAL250004797582	0	36	-1.0	-52.02	308.04	2.92	-49.10
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=C(F)C=C1	REAL250004797583	0	37	-1.0	-49.21	314.88	4.64	-44.57
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCC2=NC=NN21	REAL250004797584	0	37	-1.0	-55.33	306.72	3.65	-51.68
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797585	0	37	-1.0	-52.88	292.88	3.34	-49.54
COCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCO1	REAL250004797586	0	39	-1.0	-55.94	319.84	0.58	-55.36
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)C1CCCC1)CC2	REAL250004797587	0	44	-1.0	-54.79	327.45	5.01	-49.78
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797588	0	35	-1.0	-60.29	296.78	2.70	-57.59
C#CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004797589	0	36	-1.0	-52.92	300.31	3.89	-49.03
CN1C=CC(C(C)(C)C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797590	0	40	-1.0	-55.96	331.24	2.88	-53.08
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC(C#N)C1	REAL250004797591	0	35	-1.0	-46.91	297.96	3.27	-43.64
O=C(C=CC1=CC=C(F)N=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797592	0	34	-1.0	-50.78	302.80	2.76	-48.02
O=C([N-]S(=O)(=O)C1CCCC1)C1(N2C=CN=N2)CC1	REAL250004797593	0	34	-1.0	-45.61	291.89	1.85	-43.76
O=C([N-]S(=O)(=O)C1CCCC1)C12CCC(CC1)CC2	REAL250004797594	0	41	-1.0	-53.68	314.73	4.44	-49.24
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC2=NC=NN2C=C1	REAL250004797595	0	33	-1.0	-50.72	291.69	3.90	-46.82
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004797596	0	39	-1.0	-51.70	301.95	2.06	-49.64
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797597	0	40	-1.0	-51.19	320.36	2.72	-48.47
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797598	0	34	-1.0	-51.64	291.84	1.58	-50.06
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=NN1CCF	REAL250004797599	0	34	-1.0	-47.49	295.52	2.59	-44.90
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=CS1	REAL250004797600	0	33	-1.0	-56.97	293.43	1.82	-55.15
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN=C2SC=CN12	REAL250004797601	0	31	-1.0	-56.20	285.75	3.12	-53.08
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)CCO1	REAL250004797602	0	33	-1.0	-52.11	276.22	1.72	-50.39
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797603	0	37	-1.0	-61.49	315.86	2.76	-58.73
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797604	0	40	-1.0	-51.18	328.54	3.90	-47.28
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797605	0	33	-1.0	-44.29	286.82	2.75	-41.54
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797606	0	35	-1.0	-56.30	294.65	4.30	-52.00
O=C([N-]S(=O)(=O)C1CCCC1)C1(CC(F)F)CCC1	REAL250004797607	0	37	-1.0	-54.93	305.97	3.58	-51.35
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004797608	0	35	-1.0	-46.06	296.54	3.80	-42.26
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC2=C(CCCC2)O1	REAL250004797609	0	38	-1.0	-56.63	315.15	4.06	-52.57
O=C(CN1CCNC(=O)C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797610	0	37	-1.0	-56.88	300.01	-2.91	-59.79
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797611	0	35	-1.0	-50.84	295.07	-0.41	-51.25
N#CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC12CCC2	REAL250004797612	0	36	-1.0	-48.08	309.66	4.01	-44.07
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2(C1)CCOC2	REAL250004797613	0	39	-1.0	-51.27	313.53	2.19	-49.08
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C2CCCC2=N1	REAL250004797614	0	37	-1.0	-59.84	310.57	3.44	-56.40
O=C([N-]S(=O)(=O)C1CCCC1)C1=COC2=C1CCCC2	REAL250004797615	0	38	-1.0	-57.97	313.68	4.03	-53.94
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797616	0	43	-1.0	-52.53	331.79	4.61	-47.92
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004797617	0	29	-1.0	-51.73	261.89	0.25	-51.48
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)C3CCCC3)C[C@@H]21	REAL250004797618	0	41	-1.0	-53.27	319.84	4.66	-48.61
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004797619	0	37	-1.0	-59.28	314.83	3.60	-55.68
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797620	0	37	-1.0	-49.64	305.87	3.86	-45.78
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797621	0	34	-1.0	-57.96	291.83	2.08	-55.88
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797622	0	36	-1.0	-51.44	310.69	2.83	-48.61
O=C([N-]S(=O)(=O)C1CCCC1)C1=NN(CCF)C=C1	REAL250004797623	0	34	-1.0	-59.18	300.96	2.14	-57.04
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC(=O)C1	REAL250004797624	0	36	-1.0	-56.38	297.13	2.57	-53.81
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)S1	REAL250004797625	0	33	-1.0	-51.12	298.28	2.04	-49.08
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797626	0	42	-1.0	-49.81	324.21	4.36	-45.45
O=C([N-]S(=O)(=O)C1CCCC1)C1C(F)(F)C12CC2	REAL250004797627	0	32	-1.0	-51.11	287.54	3.49	-47.62
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797628	0	36	-1.0	-45.30	316.43	-0.31	-45.61
COCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)OC=C1	REAL250004797629	0	35	-1.0	-53.47	303.87	1.18	-52.29
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2C=CCC(C2)C1	REAL250004797630	0	42	-1.0	-52.31	321.56	4.93	-47.38
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797631	0	34	-1.0	-52.76	293.73	0.96	-51.80
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C1CCCC1	REAL250004797632	0	33	-1.0	-50.18	283.79	-1.58	-51.76
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797633	0	37	-1.0	-52.81	314.28	2.14	-50.67
O=C(COC1CCCOC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797634	0	39	-1.0	-52.68	319.12	1.58	-51.10
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2CCCC2)=NN1C	REAL250004797635	0	40	-1.0	-55.86	335.28	3.02	-52.84
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1F	REAL250004797636	0	31	-1.0	-53.06	279.99	1.09	-51.97
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2)C1(F)F	REAL250004797637	0	34	-1.0	-48.59	289.22	3.11	-45.48
O=C([N-]S(=O)(=O)C1CCCC1)[C@]12CCC[C@H]1CC(=O)C2	REAL250004797638	0	40	-1.0	-48.54	319.27	3.62	-44.92
O=C([N-]S(=O)(=O)C1CCCC1)C(F)CC1CC1	REAL250004797639	0	34	-1.0	-49.45	291.11	3.44	-46.01
O=C([N-]S(=O)(=O)C1CCCC1)C1=NC=C(Cl)C=N1	REAL250004797640	0	29	-1.0	-53.50	278.07	1.28	-52.22
O=C([N-]S(=O)(=O)C1CCCC1)C1COC(=O)N1	REAL250004797641	0	30	-1.0	-49.57	263.95	-2.31	-51.88
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1COC(=O)N1	REAL250004797642	0	30	-1.0	-49.67	263.97	-2.31	-51.98
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=NN1CC	REAL250004797643	0	40	-1.0	-55.11	328.09	3.06	-52.05
CCC(CC(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250004797644	0	40	-1.0	-50.55	319.35	4.54	-46.01
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797645	0	35	-1.0	-53.52	293.52	3.99	-49.53
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2(CC(=O)N2)C1	REAL250004797646	0	36	-1.0	-56.78	301.23	-0.78	-57.56
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC2=NN=NN2C1	REAL250004797647	0	36	-1.0	-44.07	302.24	1.10	-42.97
O=C(CCOC1CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797648	0	35	-1.0	-48.36	297.46	1.90	-46.46
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797649	0	35	-1.0	-53.04	302.02	0.23	-52.81
O=C(CN1N=NN=C1C1CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797650	0	36	-1.0	-53.00	313.35	1.97	-51.03
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004797651	0	33	-1.0	-52.50	293.87	2.87	-49.63
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797652	0	33	-1.0	-48.73	289.62	-0.75	-49.48
O=C([N-]S(=O)(=O)C1CCCC1)C1=CON=C1C1CCC1	REAL250004797653	0	37	-1.0	-50.32	313.72	3.46	-46.86
O=C([N-]S(=O)(=O)C1CCCC1)C(F)CC1CCCC1	REAL250004797654	0	40	-1.0	-49.94	321.51	4.43	-45.51
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2(C1)CCCO2	REAL250004797655	0	39	-1.0	-59.88	311.93	3.33	-56.55
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1CCC2=CC=CC=C21	REAL250004797656	0	38	-1.0	-52.86	314.00	5.12	-47.74
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC2(CCC2)CC1	REAL250004797657	0	44	-1.0	-51.40	338.18	5.27	-46.13
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC(F)C1	REAL250004797658	0	34	-1.0	-48.88	281.38	2.93	-45.95
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797659	0	40	-1.0	-52.75	314.68	4.09	-48.66
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(C)=CO1	REAL250004797660	0	37	-1.0	-57.16	316.97	3.60	-53.56
O=C([N-]S(=O)(=O)C1CCCC1)C12CCCC1CCC2	REAL250004797661	0	41	-1.0	-54.99	315.68	4.56	-50.43
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC(C)=N1	REAL250004797662	0	37	-1.0	-50.87	318.63	0.80	-50.07
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797663	0	43	-1.0	-47.28	333.26	2.44	-44.84
CCSC(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797664	0	34	-1.0	-52.10	295.15	2.98	-49.12
O=C(CC1COCCO1)[N-]S(=O)(=O)C1CCCC1	REAL250004797665	0	36	-1.0	-54.63	296.56	0.99	-53.64
CC(C)(CC(=O)[N-]S(=O)(=O)C1CCCC1)C(C)(F)F	REAL250004797666	0	39	-1.0	-46.64	309.11	3.45	-43.19
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797667	0	40	-1.0	-52.48	315.84	4.10	-48.38
CC(CC(=O)[N-]S(=O)(=O)C1CCCC1)C(F)F	REAL250004797668	0	33	-1.0	-47.22	281.65	2.65	-44.57
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C(C)C=N1	REAL250004797669	0	36	-1.0	-50.84	302.17	2.92	-47.92
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCC2=CC=NN21	REAL250004797670	0	38	-1.0	-56.75	311.91	2.96	-53.79
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN=C2CCCC2=C1	REAL250004797671	0	37	-1.0	-54.24	309.73	3.56	-50.68
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797672	0	41	-1.0	-56.72	321.75	2.98	-53.74
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(C)=N1	REAL250004797673	0	38	-1.0	-46.68	319.37	2.64	-44.04
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NC(C)=N1	REAL250004797674	0	35	-1.0	-53.43	303.55	1.94	-51.49
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=NS1	REAL250004797675	0	30	-1.0	-46.93	272.80	1.85	-45.08
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004797676	0	33	-1.0	-54.02	293.74	1.22	-52.80
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN=C(F)C(F)=C1	REAL250004797677	0	30	-1.0	-42.80	276.89	1.68	-41.12
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797678	0	34	-1.0	-52.70	299.60	1.63	-51.07
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797679	0	37	-1.0	-59.48	312.44	3.93	-55.55
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1CCC2=CC=CC=C21	REAL250004797680	0	38	-1.0	-53.19	311.82	5.36	-47.83
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797681	0	32	-1.0	-68.44	293.78	1.74	-66.70
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C2CCOC2=C1	REAL250004797682	0	36	-1.0	-58.74	305.03	3.34	-55.40
O=C(CC1C[C@@H]2COC[C@H]12)[N-]S(=O)(=O)C1CCCC1	REAL250004797683	0	39	-1.0	-52.86	313.60	2.41	-50.45
O=C(CN1N=NC(C2CC2)=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004797684	0	36	-1.0	-52.98	315.92	1.63	-51.35
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797685	0	33	-1.0	-64.27	289.82	2.62	-61.65
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797686	0	32	-1.0	-50.57	289.31	2.24	-48.33
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797687	0	36	-1.0	-48.84	298.84	3.18	-45.66
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797688	0	31	-1.0	-47.51	283.50	2.95	-44.56
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797689	0	40	-1.0	-51.59	318.20	4.42	-47.17
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797690	0	40	-1.0	-50.51	322.79	4.71	-45.80
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797691	0	40	0.0	-54.88	312.66	3.41	-51.47
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797691	1	40	0.0	-54.89	312.69	3.40	-51.49
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797692	0	37	-1.0	-46.52	310.28	4.13	-42.39
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN=C2OC=CC2=C1	REAL250004797693	0	33	-1.0	-53.01	291.51	0.76	-52.25
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797694	0	40	-1.0	-47.64	314.52	3.98	-43.66
CCC(CC(=O)[N-]S(=O)(=O)C1CCCC1)OC	REAL250004797695	0	37	-1.0	-50.87	300.87	2.27	-48.60
CCC(CC(=O)[N-]S(=O)(=O)C1CCCC1)C1CCC1	REAL250004797696	0	43	-1.0	-51.03	331.47	4.92	-46.11
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797697	0	37	-1.0	-53.14	314.23	3.32	-49.82
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797698	0	37	-1.0	-51.87	314.37	3.35	-48.52
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797699	0	35	-1.0	-53.23	303.28	4.14	-49.09
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2CCC(C2)C1	REAL250004797700	0	41	-1.0	-46.25	293.58	4.45	-41.80
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797701	0	36	-1.0	-45.81	299.47	2.44	-43.37
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797702	0	37	-1.0	-52.89	303.94	3.86	-49.03
CCCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)OC=N1	REAL250004797703	0	36	-1.0	-51.79	307.89	0.18	-51.61
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797704	0	36	-1.0	-58.06	302.68	2.80	-55.26
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004797705	0	37	-1.0	-50.32	309.12	1.70	-48.62
O=C([N-]S(=O)(=O)C1CCCC1)C1=C2C=CNC2=CN=C1	REAL250004797706	0	34	-1.0	-61.33	293.44	1.67	-59.66
CC12CC(C(=O)[N-]S(=O)(=O)C3CCCC3)(C1)CO2	REAL250004797707	0	36	-1.0	-49.55	298.38	1.50	-48.05
O=C([N-]S(=O)(=O)C1CCCC1)C12CC(CO1)CCC2	REAL250004797708	0	39	-1.0	-55.61	303.78	2.21	-53.40
O=C([N-]S(=O)(=O)C1CCCC1)C12CC(C1)CO2	REAL250004797709	0	33	-1.0	-53.92	276.31	1.02	-52.90
N#CC1CCCC(CC(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797710	0	41	-1.0	-61.56	327.84	4.31	-57.25
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1CC=CCC1	REAL250004797711	0	35	-1.0	-50.81	286.04	3.51	-47.30
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797712	0	33	-1.0	-50.80	282.20	2.23	-48.57
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC2=CN=NN21	REAL250004797713	0	33	-1.0	-60.29	289.74	2.13	-58.16
C#CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004797714	0	39	-1.0	-54.10	311.55	4.96	-49.14
O=C([N-]S(=O)(=O)C1CCCC1)C1(C(F)F)CCCO1	REAL250004797715	0	35	-1.0	-48.98	298.49	1.47	-47.51
O=C([N-]S(=O)(=O)C1CCCC1)C1(N2C=NC=N2)CC1	REAL250004797716	0	34	-1.0	-47.65	295.25	4.16	-43.49
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797717	0	37	-1.0	-56.62	316.52	3.60	-53.02
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797718	0	34	-1.0	-53.37	298.22	3.71	-49.66
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797719	0	40	-1.0	-53.16	319.48	4.30	-48.86
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NNC1=O	REAL250004797720	0	33	-1.0	-46.07	290.17	-0.48	-46.55
O=C([N-]S(=O)(=O)C1CCCC1)C1=C2C=CC=CN2N=N1	REAL250004797721	0	33	-1.0	-64.16	291.14	1.71	-62.45
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797722	0	32	-1.0	-49.23	281.22	2.08	-47.15
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797723	0	34	-1.0	-42.83	289.63	2.49	-40.34
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797724	0	35	-1.0	-54.06	301.51	4.58	-49.48
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1C	REAL250004797725	0	37	-1.0	-49.58	310.55	3.46	-46.12
O=C([N-]S(=O)(=O)C1CCCC1)C1=CSC2=CN=CN21	REAL250004797726	0	31	-1.0	-47.12	284.46	3.79	-43.33
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797727	0	34	-1.0	-45.68	301.38	2.59	-43.09
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC2=CC=CC=C2C1	REAL250004797728	0	36	-1.0	-55.01	308.48	5.15	-49.86
CC12CC(C(=O)[N-]S(=O)(=O)C3CCCC3)(C1)OC2	REAL250004797729	0	36	-1.0	-54.24	297.49	1.57	-52.67
O=C([N-]S(=O)(=O)C1CCCC1)C1(C2CC2)CCCO1	REAL250004797730	0	39	-1.0	-52.87	314.91	3.13	-49.74
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797731	0	34	-1.0	-48.38	285.80	3.06	-45.32
CCSCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797732	0	31	-1.0	-50.85	276.70	2.41	-48.44
CN1C=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C1=O	REAL250004797733	0	33	-1.0	-66.51	287.82	2.31	-64.20
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797734	0	43	-1.0	-49.27	339.86	5.52	-43.75
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004797735	0	35	-1.0	-55.45	289.46	2.36	-53.09
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN=C2N=CC=CN12	REAL250004797736	0	33	-1.0	-58.85	289.31	4.64	-54.21
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C1CCCC1)C2	REAL250004797737	0	39	-1.0	-49.98	313.80	2.48	-47.50
O=C([N-]S(=O)(=O)C1CCCC1)C12COC(C=CC1)C2	REAL250004797738	0	37	-1.0	-49.91	298.06	2.04	-47.87
O=C([N-]S(=O)(=O)C1CCCC1)C1=C(C2CCC2)ON=C1	REAL250004797739	0	37	-1.0	-48.56	313.14	3.74	-44.82
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797740	0	33	-1.0	-57.34	296.45	4.67	-52.67
C[C@@H](C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=C(F)C=C1	REAL250004797741	0	37	-1.0	-49.22	314.89	4.65	-44.57
O=C([N-]S(=O)(=O)C1CCCC1)C12COC(C1)CCC2	REAL250004797742	0	39	-1.0	-50.94	303.33	2.03	-48.91
O=C([N-]S(=O)(=O)C1CCCC1)C12CCC(CO1)C2	REAL250004797743	0	36	-1.0	-54.68	292.39	1.61	-53.07
CC12CCC(C(=O)[N-]S(=O)(=O)C3CCCC3)(CO1)C2	REAL250004797744	0	39	-1.0	-50.14	313.82	2.09	-48.05
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2(CC2F)C1	REAL250004797745	0	35	-1.0	-51.73	297.03	3.82	-47.91
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797746	0	35	-1.0	-47.32	297.46	3.23	-44.09
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797748	0	40	-1.0	-52.69	329.92	5.24	-47.45
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004797749	0	37	-1.0	-48.90	312.55	0.84	-48.06
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797750	0	38	-1.0	-51.18	303.43	4.23	-46.95
N#CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC2C=CC1C2	REAL250004797751	0	37	-1.0	-48.20	307.15	3.85	-44.35
COCCOCC=CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797752	0	39	-1.0	-55.74	334.59	0.97	-54.77
CC1=CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004797753	0	38	-1.0	-51.43	306.42	4.14	-47.29
CC[C@H](CC(=O)[N-]S(=O)(=O)C1CCCC1)C(C)C	REAL250004797754	0	42	-1.0	-50.74	319.93	4.06	-46.68
CC1=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)SC=C1	REAL250004797755	0	34	-1.0	-51.08	300.96	3.76	-47.32
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1CCCC1	REAL250004797756	0	35	-1.0	-51.57	285.93	3.75	-47.82
CCC(C(=O)[N-]S(=O)(=O)C1CCCC1)N1C=NC=N1	REAL250004797757	0	36	-1.0	-45.23	300.03	4.21	-41.02
CC1=NN(CC(=O)[N-]S(=O)(=O)C2CCCC2)C(C)=C1C	REAL250004797758	0	40	-1.0	-55.88	333.78	3.12	-52.76
C#CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCOC1	REAL250004797759	0	37	-1.0	-52.64	308.32	2.55	-50.09
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1CCCC1	REAL250004797760	0	36	-1.0	-54.60	301.73	1.95	-52.65
CCC=CC=CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797761	0	35	-1.0	-52.30	302.02	3.90	-48.40
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN2N=CC=C2C=C1	REAL250004797762	0	34	-1.0	-53.08	296.80	3.26	-49.82
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCC2=NN=CN21	REAL250004797763	0	37	-1.0	-49.41	304.09	4.34	-45.07
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797764	0	38	-1.0	-51.06	310.09	2.35	-48.71
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797765	0	35	-1.0	-50.48	288.21	3.60	-46.88
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=NC2=C1CCC2	REAL250004797766	0	37	-1.0	-52.74	307.64	3.53	-49.21
COC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CN=C1	REAL250004797767	0	37	-1.0	-56.42	318.57	2.33	-54.09
O=C(CCC1=CC=CC(=O)N1)[N-]S(=O)(=O)C1CCCC1	REAL250004797768	0	37	-1.0	-51.30	317.62	1.66	-49.64
O=C([N-]S(=O)(=O)C1CCCC1)C1CCOC(=O)CC1	REAL250004797769	0	37	-1.0	-53.11	301.72	2.84	-50.27
O=C(CCCCCF)[N-]S(=O)(=O)C1CCCC1	REAL250004797770	0	36	-1.0	-50.57	303.25	3.56	-47.01
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1C	REAL250004797771	0	36	-1.0	-55.23	307.56	1.04	-54.19
O=C([N-]S(=O)(=O)C1CCCC1)C1CC(=O)CO1	REAL250004797772	0	31	-1.0	-49.55	271.26	0.63	-48.92
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CN(C)C1=O	REAL250004797773	0	37	-1.0	-48.74	315.12	2.94	-45.80
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797774	0	32	-1.0	-52.40	281.52	0.47	-51.93
O=C(CC1CC(C(F)F)C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797775	0	37	-1.0	-50.45	313.30	4.04	-46.41
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797776	0	33	-1.0	-51.55	285.96	0.39	-51.16
O=C([N-]S(=O)(=O)C1CCCC1)[C@]12C[C@H]1[C@H](F)C2	REAL250004797777	0	32	-1.0	-55.54	277.11	3.18	-52.36
O=C([N-]S(=O)(=O)C1CCCC1)C1=NC=C(F)C=N1	REAL250004797778	0	29	-1.0	-53.36	267.70	0.85	-52.51
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=NN1CC1CC1	REAL250004797779	0	38	-1.0	-50.38	313.82	4.21	-46.17
CC1(C)COCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797780	0	41	-1.0	-48.74	312.99	2.16	-46.58
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC2=NN=CN21	REAL250004797781	0	33	-1.0	-49.97	286.55	4.78	-45.19
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC(F)(F)CO1	REAL250004797782	0	35	-1.0	-52.87	298.53	2.53	-50.34
CC1=NN(CC(=O)[N-]S(=O)(=O)C2CCCC2)N=N1	REAL250004797783	0	32	-1.0	-52.95	283.88	0.12	-52.83
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C2C=COC2=C1	REAL250004797784	0	34	-1.0	-56.90	296.85	3.82	-53.08
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797785	0	37	-1.0	-68.78	311.28	1.87	-66.91
CCN1N=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1C	REAL250004797786	0	37	-1.0	-62.10	314.66	2.50	-59.60
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797787	0	38	-1.0	-51.30	305.35	4.45	-46.85
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797788	0	38	-1.0	-56.49	316.19	5.05	-51.44
O=C([N-]S(=O)(=O)C1CCCC1)C1=CCCOC1	REAL250004797789	0	33	-1.0	-52.80	276.26	1.28	-51.52
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN2N=NC=C2C=C1	REAL250004797790	0	33	-1.0	-51.45	291.50	1.97	-49.48
O=C(CCNC1=CN=CN=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797791	0	37	-1.0	-49.19	316.49	1.05	-48.14
O=C(CC1CC2(CCC2)C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797792	0	41	-1.0	-51.63	328.24	5.00	-46.63
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC2=CC=NN2C1	REAL250004797793	0	38	-1.0	-49.81	313.04	2.63	-47.18
CN1C=C(OCC(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004797794	0	35	-1.0	-54.87	305.29	1.64	-53.23
C=CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004797795	0	35	-1.0	-53.86	286.79	3.63	-50.23
O=C([N-]S(=O)(=O)C1CCCC1)C12CCC(C1)OC2	REAL250004797796	0	36	-1.0	-50.25	292.24	1.49	-48.76
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797797	0	43	-1.0	-52.97	328.90	4.62	-48.35
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CCCC3)C[C@H]12	REAL250004797798	0	35	-1.0	-54.24	290.16	3.69	-50.55
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797799	0	34	-1.0	-51.72	296.54	2.84	-48.88
O=C([N-]S(=O)(=O)C1CCCC1)C1CC(=O)CC12CCC2	REAL250004797800	0	40	-1.0	-58.47	321.86	3.71	-54.76
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2=CC=CN=C2C1	REAL250004797801	0	37	-1.0	-52.01	308.78	3.35	-48.66
O=C([N-]S(=O)(=O)C1CCCC1)C1COC(=O)O1	REAL250004797802	0	29	-1.0	-51.06	260.76	1.40	-49.66
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCOC1	REAL250004797803	0	38	-1.0	-51.46	304.91	1.71	-49.75
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004797804	0	35	-1.0	-53.01	280.86	3.48	-49.53
O=C([N-]S(=O)(=O)C1CCCC1)C1COC2COCC21	REAL250004797805	0	37	-1.0	-51.19	294.28	-0.21	-51.40
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797806	0	33	-1.0	-58.06	287.00	2.25	-55.81
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797807	0	38	-1.0	-55.94	302.49	2.48	-53.46
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NN1C	REAL250004797808	0	34	-1.0	-62.00	292.85	1.63	-60.37
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C2	REAL250004797809	0	39	-1.0	-51.03	321.14	4.76	-46.27
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC2C1C2(F)F	REAL250004797810	0	35	-1.0	-55.64	290.05	3.56	-52.08
O=C(CC12CCC(CC1)C2)[N-]S(=O)(=O)C1CCCC1	REAL250004797811	0	41	-1.0	-52.22	315.01	4.59	-47.63
CCCOCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797812	0	40	-1.0	-50.93	330.69	2.69	-48.24
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN2C=NN=C2C=N1	REAL250004797813	0	32	-1.0	-49.73	285.97	2.84	-46.89
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797814	0	45	-1.0	-49.49	337.10	4.56	-44.93
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCCC3)C[C@@H]12	REAL250004797815	0	36	-1.0	-57.56	304.38	2.07	-55.49
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)CO1	REAL250004797816	0	41	-1.0	-49.24	320.10	2.41	-46.83
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1C(F)(F)F	REAL250004797817	0	34	-1.0	-47.57	294.35	3.40	-44.17
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCCC12CCC2	REAL250004797818	0	44	-1.0	-53.15	330.25	5.27	-47.88
O=C([N-]S(=O)(=O)C1CCCC1)C12CCCC1C2(F)F	REAL250004797819	0	35	-1.0	-52.53	298.61	3.77	-48.76
O=C([N-]S(=O)(=O)C1CCCC1)C1=C(C2CC2)C=CO1	REAL250004797820	0	35	-1.0	-57.06	299.77	3.49	-53.57
CC1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CCCO1	REAL250004797821	0	38	-1.0	-54.39	303.32	2.74	-51.65
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004797822	0	37	-1.0	-57.56	317.21	1.05	-56.51
O=C([N-]S(=O)(=O)C1CCCC1)C1C2C3CC1C(=O)C32	REAL250004797823	0	35	-1.0	-60.48	293.74	3.17	-57.31
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CN2N=NC=C12	REAL250004797824	0	33	-1.0	-52.26	289.63	2.20	-50.06
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797825	0	38	-1.0	-51.39	311.76	4.54	-46.85
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797826	0	37	-1.0	-52.54	314.50	2.18	-50.36
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797827	0	42	-1.0	-50.73	327.72	4.31	-46.42
O=C([N-]S(=O)(=O)C1CCCC1)C12CCC(F)(CC1)C2	REAL250004797828	0	38	-1.0	-50.96	307.28	3.93	-47.03
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797829	0	41	-1.0	-52.76	330.58	4.90	-47.86
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCC12CCC2	REAL250004797830	0	41	-1.0	-53.82	319.43	4.59	-49.23
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1CC1(F)F	REAL250004797831	0	28	-1.0	-50.42	253.57	2.06	-48.36
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)C3CCCC3)CN12	REAL250004797832	0	37	-1.0	-56.42	310.35	3.51	-52.91
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1CC1(F)F	REAL250004797833	0	28	-1.0	-49.10	255.43	2.02	-47.08
CC12CC(CC(=O)[N-]S(=O)(=O)C3CCCC3)(C1)CO2	REAL250004797834	0	39	-1.0	-52.72	314.17	2.24	-50.48
O=C([N-]S(=O)(=O)C1CCCC1)C1=CN=C2C=CC=CN12	REAL250004797835	0	34	-1.0	-59.53	293.59	4.07	-55.46
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004797836	0	44	-1.0	-53.91	329.00	5.01	-48.90
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCCC3)C[C@@H]12	REAL250004797837	0	35	-1.0	-54.75	291.46	3.73	-51.02
O=C(CCC12CCC(CC1)C2)[N-]S(=O)(=O)C1CCCC1	REAL250004797838	0	44	-1.0	-50.60	337.23	5.29	-45.31
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1C#N	REAL250004797839	0	34	-1.0	-47.21	304.37	2.56	-44.65
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1CCC(=O)O1	REAL250004797840	0	31	-1.0	-56.64	270.40	2.30	-54.34
O=C([N-]S(=O)(=O)C1CCCC1)C(F)C1CCC1	REAL250004797841	0	34	-1.0	-50.10	284.58	3.15	-46.95
O=C([N-]S(=O)(=O)C1CCCC1)C(F)C1CCOC1	REAL250004797842	0	35	-1.0	-48.96	290.62	1.16	-47.80
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004797843	0	41	-1.0	-55.78	326.78	3.65	-52.13
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2(CCC2)CO1	REAL250004797844	0	39	-1.0	-55.97	314.89	3.33	-52.64
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2(CC(F)C2)C1	REAL250004797845	0	38	-1.0	-53.50	313.77	4.32	-49.18
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC2=CN=NN2C=C1	REAL250004797846	0	33	-1.0	-48.83	290.62	2.05	-46.78
O=C([N-]S(=O)(=O)C1CCCC1)C12CC(C1)OC2	REAL250004797847	0	33	-1.0	-50.13	275.82	0.90	-49.23
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C(CCF)C=C1	REAL250004797848	0	37	-1.0	-54.60	318.68	5.06	-49.54
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2=CSC=C2C1	REAL250004797849	0	35	-1.0	-50.10	304.03	4.08	-46.02
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797850	0	33	-1.0	-54.65	289.85	-0.23	-54.88
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797851	0	34	-1.0	-49.98	296.12	3.42	-46.56
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797852	0	38	-1.0	-46.98	309.52	0.12	-46.86
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797853	0	40	-1.0	-52.35	317.91	4.16	-48.19
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797854	0	35	-1.0	-51.14	282.12	1.05	-50.09
CC1(C)CC(CC(=O)[N-]S(=O)(=O)C2CCCC2)CO1	REAL250004797855	0	41	-1.0	-51.25	327.33	2.61	-48.64
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCCC(=O)C1	REAL250004797856	0	39	-1.0	-50.27	308.03	3.20	-47.07
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797857	0	36	-1.0	-48.30	309.83	1.45	-46.85
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC2(CCC2)O1	REAL250004797858	0	39	-1.0	-57.07	315.96	3.54	-53.53
CC1CCCC(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004797859	0	43	-1.0	-50.72	324.83	4.68	-46.04
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C2CCC2=C1	REAL250004797860	0	35	-1.0	-58.13	296.87	4.85	-53.28
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@@H]1C(F)F	REAL250004797861	0	31	-1.0	-49.75	269.08	2.79	-46.96
O=C([N-]S(=O)(=O)C1CCCC1)C1=NC2=NC=CN2C=C1	REAL250004797862	0	33	-1.0	-59.80	292.20	4.49	-55.31
CC1=NNC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1Cl	REAL250004797863	0	31	-1.0	-47.31	287.72	0.87	-46.44
N#CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC(=O)C1	REAL250004797864	0	31	-1.0	-42.10	281.01	1.63	-40.47
CC12CC(C(=O)[N-]S(=O)(=O)C3CCCC3)(C1)CCO2	REAL250004797865	0	39	-1.0	-51.14	310.67	2.21	-48.93
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797866	0	37	-1.0	-51.17	308.18	3.16	-48.01
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1CCCC1	REAL250004797867	0	36	-1.0	-52.32	298.07	2.79	-49.53
O=C([N-]S(=O)(=O)C1CCCC1)C1CC(C2CCC2)C1	REAL250004797868	0	41	-1.0	-52.96	327.13	5.03	-47.93
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCC2(CCC2)C1	REAL250004797869	0	44	-1.0	-53.00	337.59	5.27	-47.73
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)C=CCCC1	REAL250004797870	0	38	-1.0	-52.86	301.79	3.93	-48.93
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC2=C1COC2	REAL250004797871	0	36	-1.0	-56.26	302.67	2.75	-53.51
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)CCS1	REAL250004797872	0	38	-1.0	-48.54	314.63	4.05	-44.49
O=C([N-]S(=O)(=O)C1CCCC1)C1(C2CCC2)CC1	REAL250004797873	0	38	-1.0	-53.34	302.33	4.39	-48.95
O=C([N-]S(=O)(=O)C1CCCC1)C1(C2=CC=NC=C2)CC1	REAL250004797874	0	37	-1.0	-51.05	308.51	4.12	-46.93
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797875	0	36	-1.0	-49.36	297.67	3.18	-46.18
COC1CC(CCC(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797876	0	41	-1.0	-52.47	334.76	2.88	-49.59
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2)=NO1	REAL250004797877	0	36	-1.0	-55.51	307.16	2.84	-52.67
O=C([N-]S(=O)(=O)C1CCCC1)C1(F)CC2(CCC2)C1	REAL250004797878	0	38	-1.0	-50.38	313.50	4.26	-46.12
O=C([N-]S(=O)(=O)C1CCCC1)C1=NNC=C1C1CCC1	REAL250004797879	0	38	-1.0	-50.53	315.38	2.41	-48.12
O=C([N-]S(=O)(=O)C1CCCC1)C1=C(C2CCC2)C=NN1	REAL250004797879	1	38	-1.0	-50.53	315.38	2.41	-48.12
O=C([N-]S(=O)(=O)C1CCCC1)[C@]12COC[C@H]1C2(F)F	REAL250004797880	0	33	-1.0	-49.90	289.66	1.20	-48.70
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1CCCC1	REAL250004797881	0	30	-1.0	-55.73	266.54	2.94	-52.79
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797882	0	38	-1.0	-46.60	309.23	-0.14	-46.74
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=CS1	REAL250004797883	0	34	-1.0	-53.12	299.22	3.83	-49.29
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797884	0	40	0.0	-57.71	316.85	3.54	-54.17
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NN1C	REAL250004797885	0	40	-1.0	-61.09	336.39	3.15	-57.94
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004797886	0	40	-1.0	-50.83	333.00	3.75	-47.08
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797887	0	37	-1.0	-55.90	317.28	3.64	-52.26
O=C([N-]S(=O)(=O)C1CCCC1)C(F)C1CCOCC1	REAL250004797888	0	38	-1.0	-49.77	310.77	1.90	-47.87
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797889	0	36	-1.0	-50.06	295.82	2.88	-47.18
N#CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC2CC2C1	REAL250004797890	0	36	-1.0	-46.90	299.47	3.48	-43.42
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797891	0	38	-1.0	-54.87	310.89	-0.03	-54.90
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004797892	0	36	-1.0	-52.52	299.51	0.18	-52.34
CC1CC(CC(=O)[N-]S(=O)(=O)C2CCCC2)C(C)O1	REAL250004797893	0	41	-1.0	-48.99	322.44	2.47	-46.52
O=C([N-]S(=O)(=O)C1CCCC1)C1=COC(Cl)=C1	REAL250004797894	0	28	-1.0	-49.39	269.60	2.01	-47.38
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)SC(F)=C1	REAL250004797895	0	31	-1.0	-47.76	283.68	3.17	-44.59
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)[C@@H]1C(F)F	REAL250004797896	0	37	-1.0	-48.02	307.19	3.80	-44.22
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC(C2CC2)=CC=N1	REAL250004797897	0	37	-1.0	-58.39	314.49	3.68	-54.71
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(C)=N1	REAL250004797898	0	36	-1.0	-45.83	308.13	-1.23	-47.06
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797899	0	39	-1.0	-49.68	324.35	3.56	-46.12
O=C([N-]S(=O)(=O)C1CCCC1)C1C2C3CC1CC32	REAL250004797900	0	36	-1.0	-53.64	289.69	4.02	-49.62
O=C([N-]S(=O)(=O)C1CCCC1)C1CC(N2C=CN=C2)C1	REAL250004797901	0	38	-1.0	-54.86	317.02	4.39	-50.47
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCN2C=NN=C12	REAL250004797902	0	37	-1.0	-61.90	306.07	4.18	-57.72
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1CCCC1	REAL250004797903	0	35	-1.0	-53.01	293.55	3.80	-49.21
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CN1C	REAL250004797904	0	35	-1.0	-63.07	297.55	3.48	-59.59
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(F)=C1	REAL250004797905	0	37	-1.0	-58.68	317.10	4.99	-53.69
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004797906	0	40	0.0	-66.01	334.65	3.74	-62.27
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797907	0	43	0.0	-52.16	330.33	4.06	-48.10
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004797907	1	43	0.0	-52.16	330.33	4.06	-48.10
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004797908	0	38	-1.0	-52.97	320.07	5.44	-47.53
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004797909	0	30	-1.0	-51.73	268.79	-1.17	-52.90
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004797910	0	37	-1.0	-52.08	308.57	4.97	-47.11
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C(F)C=C1F	REAL250004797911	0	28	-1.0	-47.95	267.62	2.40	-45.55
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)C)=C(F)C=C1F	REAL250004797912	0	33	-1.0	-45.97	295.34	2.98	-42.99
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=C(F)C=C1F	REAL250004797913	0	31	-1.0	-47.77	283.81	2.91	-44.86
CCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL250004797914	0	31	-1.0	-48.78	291.69	1.96	-46.82
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL250004797915	0	31	-1.0	-48.58	286.60	2.92	-45.66
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2C)=C(F)C=C1F	REAL250004797916	0	31	-1.0	-48.38	289.01	3.07	-45.31
CSCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL250004797917	0	28	-1.0	-47.35	280.18	2.04	-45.31
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL250004797918	0	33	-1.0	-46.94	295.79	2.91	-44.03
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C(F)C=C1F	REAL250004797919	0	33	-1.0	-47.25	297.55	2.81	-44.44
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C)=C(F)C=C1F	REAL250004797920	0	30	-1.0	-46.44	277.66	2.27	-44.17
CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL250004797921	0	33	-1.0	-46.35	300.11	3.16	-43.19
CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL250004797922	0	30	-1.0	-46.04	278.61	2.38	-43.66
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=C(F)C=C1F	REAL250004797923	0	31	-1.0	-46.68	288.03	3.15	-43.53
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL250004797924	0	31	-1.0	-48.86	290.06	1.69	-47.17
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL250004797925	0	31	-1.0	-48.86	290.06	1.69	-47.17
C=CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL250004797926	0	31	-1.0	-45.99	291.43	2.94	-43.05
CCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL250004797927	0	31	-1.0	-48.67	291.79	2.97	-45.70
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL250004797928	0	31	-1.0	-49.60	287.55	2.97	-46.63
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C(F)C=C1F	REAL250004797929	0	31	-1.0	-48.34	287.33	3.07	-45.27
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C(F)C=C1F	REAL250004797930	0	31	-1.0	-48.36	288.99	3.07	-45.29
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C(F)C=C1F	REAL250004797931	0	31	-1.0	-48.35	288.99	3.07	-45.28
CCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL250004797932	0	27	-1.0	-45.95	257.11	1.61	-44.34
CC1=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C(F)C=C1F	REAL250004797933	0	28	-1.0	-46.60	274.29	2.44	-44.16
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)CF)=C(F)C=C1F	REAL250004797934	0	30	-1.0	-41.87	283.65	2.39	-39.48
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL250004797935	0	30	-1.0	-44.97	285.08	2.42	-42.55
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2F)=C(F)C=C1F	REAL250004797936	0	28	-1.0	-51.79	273.84	2.45	-49.34
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C(F)C=C1F	REAL250004797937	0	31	-1.0	-48.36	288.99	3.07	-45.29
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL250004797938	0	31	-1.0	-48.87	290.04	1.69	-47.18
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1F	REAL250004797939	0	30	-1.0	-49.63	290.50	3.56	-46.07
COC1=CC(S(=O)(=O)[N-]C(C)=O)=CC=C1[N+](=O)[O-]	REAL250004797940	0	27	-1.0	-41.03	260.12	0.78	-40.25
CCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1	REAL250004797941	0	30	-1.0	-41.03	280.43	1.59	-39.44
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1F	REAL250004797942	0	28	-1.0	-50.93	267.61	2.41	-48.52
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=C1F	REAL250004797943	0	33	-1.0	-48.88	295.32	2.99	-45.89
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1F	REAL250004797944	0	31	-1.0	-50.67	283.81	2.91	-47.76
CCOCC(=O)[N-]S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL250004797945	0	31	-1.0	-51.52	291.66	1.97	-49.55
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL250004797946	0	31	-1.0	-51.50	286.59	2.93	-48.57
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1F	REAL250004797947	0	31	-1.0	-51.30	289.01	3.08	-48.22
CSCC(=O)[N-]S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL250004797948	0	28	-1.0	-50.18	280.15	2.05	-48.13
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL250004797949	0	33	-1.0	-49.86	295.76	2.92	-46.94
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1F	REAL250004797950	0	33	-1.0	-50.12	297.52	2.82	-47.30
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1F	REAL250004797951	0	30	-1.0	-49.27	277.64	2.28	-46.99
CCCCC(=O)[N-]S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL250004797952	0	33	-1.0	-49.18	300.09	3.17	-46.01
CCCC(=O)[N-]S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL250004797953	0	30	-1.0	-48.95	278.59	2.39	-46.56
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1F	REAL250004797954	0	31	-1.0	-49.55	288.03	3.17	-46.38
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL250004797955	0	31	-1.0	-51.73	290.03	1.70	-50.03
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL250004797956	0	31	-1.0	-51.73	290.03	1.70	-50.03
C=CCCC(=O)[N-]S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL250004797957	0	31	-1.0	-48.79	291.40	2.95	-45.84
CCC=CC(=O)[N-]S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL250004797958	0	31	-1.0	-51.53	291.77	2.99	-48.54
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL250004797959	0	31	-1.0	-52.61	287.52	2.99	-49.62
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1F	REAL250004797960	0	31	-1.0	-51.38	287.33	3.08	-48.30
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1F	REAL250004797961	0	31	-1.0	-51.26	289.01	3.08	-48.18
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1F	REAL250004797962	0	31	-1.0	-51.26	289.00	3.08	-48.18
CCC(=O)[N-]S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL250004797963	0	27	-1.0	-48.88	257.09	1.62	-47.26
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1F	REAL250004797964	0	28	-1.0	-49.24	274.27	2.45	-46.79
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=C1F	REAL250004797965	0	30	-1.0	-44.54	283.62	2.40	-42.14
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL250004797966	0	30	-1.0	-47.91	285.05	2.44	-45.47
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=C1F	REAL250004797967	0	28	-1.0	-46.38	274.42	2.50	-43.88
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1F	REAL250004797968	0	31	-1.0	-51.26	289.01	3.08	-48.18
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL250004797969	0	31	-1.0	-51.74	290.06	1.71	-50.03
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(F)=C(C)C=C1F	REAL250004797970	0	30	-1.0	-52.57	290.48	3.58	-48.99
CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1C	REAL250004797971	0	27	-1.0	-45.34	253.10	1.67	-43.67
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1C	REAL250004797972	0	30	-1.0	-45.32	273.41	2.48	-42.84
CC(=O)[N-]S(=O)(=O)C1CCN(C(=O)OC(C)(C)C)C1	REAL250004797973	0	38	-1.0	-51.30	317.29	0.75	-50.55
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C(Cl)C=C1F	REAL250004797974	0	28	-1.0	-45.53	275.26	2.91	-42.62
CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1Cl	REAL250004797975	0	24	-1.0	-43.55	244.42	1.33	-42.22
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C)=C(Cl)C=C1F	REAL250004797976	0	30	-1.0	-44.07	285.29	2.80	-41.27
CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1Cl	REAL250004797977	0	30	-1.0	-43.85	286.25	2.89	-40.96
CCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C=C1Cl	REAL250004797978	0	27	-1.0	-43.71	264.74	2.13	-41.58
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1[N+](=O)[O-])C1CC1	REAL250004797979	0	27	-1.0	-51.74	262.89	3.41	-48.33
CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1[N+](=O)[O-]	REAL250004797980	0	23	-1.0	-50.17	229.53	1.76	-48.41
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1[N+](=O)[O-]	REAL250004797981	0	29	-1.0	-50.22	270.39	3.23	-46.99
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1[N+](=O)[O-]	REAL250004797982	0	29	-1.0	-50.63	271.34	3.34	-47.29
CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1[N+](=O)[O-]	REAL250004797983	0	26	-1.0	-50.19	249.84	2.57	-47.62
CCCCCCOCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004797984	0	43	-1.0	-51.40	364.07	2.28	-49.12
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004797985	0	28	-1.0	-47.72	280.61	-0.17	-47.89
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004797986	0	35	-1.0	-55.29	317.14	0.25	-55.04
COCCCS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004797987	0	34	-1.0	-47.98	314.90	1.63	-46.35
COCCCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004797988	0	35	-1.0	-50.15	296.73	-0.95	-51.10
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004797989	0	31	-1.0	-47.48	293.83	1.44	-46.04
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004797990	0	34	-1.0	-53.83	312.41	1.59	-52.24
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004797991	0	35	-1.0	-53.10	317.99	1.42	-51.68
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004797992	0	32	-1.0	-52.50	301.98	1.71	-50.79
COCCCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004797993	0	40	-1.0	-49.52	323.36	2.15	-47.37
COCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004797994	0	31	-1.0	-46.18	293.96	1.45	-44.73
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004797995	0	34	-1.0	-52.73	312.30	1.73	-51.00
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004797996	0	34	-1.0	-50.54	307.83	2.03	-48.51
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004797997	0	34	-1.0	-48.49	308.24	-1.96	-50.45
COCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004797998	0	38	-1.0	-51.70	309.53	1.75	-49.95
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004797999	0	31	-1.0	-53.75	293.67	1.79	-51.96
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004798000	0	31	-1.0	-48.49	287.54	1.39	-47.10
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004798001	0	31	-1.0	-48.75	297.86	1.84	-46.91
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004798002	0	30	-1.0	-50.85	276.11	-0.45	-51.30
COCCCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004798003	0	31	-1.0	-48.71	293.74	1.01	-47.70
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004798004	0	31	-1.0	-51.67	289.23	0.88	-50.79
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004798005	0	31	-1.0	-53.02	294.12	1.04	-51.98
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004798006	0	31	-1.0	-51.93	297.87	1.83	-50.10
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004798007	0	32	-1.0	-52.93	296.09	0.60	-52.33
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004798008	0	35	-1.0	-52.47	310.55	0.63	-51.84
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004798009	0	31	-1.0	-58.42	285.69	1.37	-57.05
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004798010	0	31	-1.0	-54.15	281.14	1.32	-52.83
COCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004798011	0	37	-1.0	-49.21	324.91	2.71	-46.50
COCCCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004798012	0	37	-1.0	-50.31	305.68	1.47	-48.84
CCCCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798013	0	36	-1.0	-48.67	308.00	1.25	-47.42
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004798014	0	40	-1.0	-53.44	341.29	3.23	-50.21
COCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004798015	0	28	-1.0	-53.11	272.30	0.19	-52.92
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004798016	0	31	-1.0	-52.36	281.88	-0.02	-52.38
COCCCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004798017	0	35	-1.0	-50.76	298.87	1.42	-49.34
COCCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004798018	0	32	-1.0	-51.92	302.28	1.69	-50.23
COCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004798019	0	40	-1.0	-49.49	346.32	3.37	-46.12
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004798020	0	35	-1.0	-56.64	310.62	0.62	-56.02
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004798021	0	32	-1.0	-48.09	301.94	1.72	-46.37
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004798022	0	34	-1.0	-52.79	297.19	1.94	-50.85
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004798023	0	37	-1.0	-53.20	318.57	2.60	-50.60
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004798024	0	37	-1.0	-55.27	323.94	2.64	-52.63
COCCCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004798025	0	40	-1.0	-48.89	330.11	2.32	-46.57
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004798026	0	31	-1.0	-52.53	287.55	1.38	-51.15
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004798027	0	28	-1.0	-52.24	272.32	0.24	-52.00
COCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004798028	0	36	-1.0	-47.00	296.69	0.71	-46.29
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004798029	0	31	-1.0	-51.88	292.08	1.44	-50.44
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004798030	0	34	-1.0	-52.91	301.08	-0.54	-53.45
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CCCOC)=C1	REAL250004798031	0	37	-1.0	-47.62	327.15	-0.28	-47.90
COCCCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004798032	0	33	-1.0	-66.53	304.84	0.16	-66.37
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCOC)C=C1	REAL250004798033	0	37	-1.0	-53.75	324.02	2.76	-50.99
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004798034	0	37	-1.0	-53.03	318.56	2.61	-50.42
COCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004798035	0	34	-1.0	-53.07	308.94	1.94	-51.13
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004798036	0	34	-1.0	-54.88	302.54	1.98	-52.90
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004798037	0	37	-1.0	-55.54	319.51	2.52	-53.02
COCCCS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004798038	0	43	-1.0	-48.86	345.69	2.88	-45.98
COCCCS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004798039	0	36	-1.0	-48.84	304.07	0.98	-47.86
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004798040	0	33	-1.0	-50.97	306.24	-0.33	-51.30
COCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004798041	0	31	-1.0	-52.55	285.54	-0.99	-53.54
COCCCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004798042	0	35	-1.0	-49.71	297.52	1.35	-48.36
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004798043	0	34	-1.0	-52.72	303.78	0.80	-51.92
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004798044	0	38	-1.0	-52.78	330.98	2.94	-49.84
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004798045	0	28	-1.0	-47.34	289.34	0.87	-46.47
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004798046	0	38	-1.0	-52.43	334.85	3.08	-49.35
COCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004798047	0	37	-1.0	-50.33	320.27	2.38	-47.95
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004798048	0	38	-1.0	-55.64	326.70	3.22	-52.42
COCCCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004798049	0	29	-1.0	-52.04	287.38	-0.02	-52.06
COCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004798050	0	34	-1.0	-54.06	310.61	1.60	-52.46
COCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004798051	0	40	-1.0	-48.73	338.35	3.11	-45.62
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004798052	0	32	-1.0	-54.95	285.21	1.17	-53.78
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004798053	0	38	-1.0	-52.41	334.84	3.09	-49.32
COCCCS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004798054	0	31	-1.0	-51.07	285.12	-0.07	-51.14
CCSCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798055	0	34	-1.0	-46.67	309.70	1.04	-45.63
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCOC)O1	REAL250004798056	0	34	-1.0	-53.52	306.96	0.83	-52.69
COCCCS(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004798057	0	38	-1.0	-49.87	322.21	-0.54	-50.41
COCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004798058	0	34	-1.0	-47.75	305.95	0.09	-47.66
CCC1=C(C(=O)[N-]S(=O)(=O)CCCOC)C=NN1C	REAL250004798059	0	37	-1.0	-53.48	323.42	0.19	-53.29
COCCCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004798060	0	38	-1.0	-50.80	321.42	0.01	-50.79
COCCCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004798061	0	33	-1.0	-50.85	288.62	-1.81	-52.66
COCCCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004798062	0	33	-1.0	-46.80	297.62	0.60	-46.20
COCCCS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004798063	0	41	-1.0	-52.21	339.97	1.80	-50.41
COCCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798064	0	34	-1.0	-50.50	298.68	-1.25	-51.75
CCOC(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798065	0	34	-1.0	-52.39	298.30	-0.16	-52.55
CCOCCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798066	0	37	-1.0	-50.50	320.53	-0.28	-50.78
COCCCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004798067	0	37	-1.0	-47.15	319.30	-0.30	-47.45
COCCCS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004798068	0	32	-1.0	-58.74	286.48	-0.23	-58.97
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004798069	0	35	-1.0	-49.88	316.09	0.06	-49.82
COCCCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004798070	0	35	-1.0	-52.17	309.75	0.72	-51.45
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004798071	0	34	-1.0	-54.33	302.54	1.99	-52.34
COCCCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004798072	0	37	-1.0	-49.54	306.70	1.51	-48.03
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004798073	0	37	-1.0	-53.52	314.02	2.48	-51.04
COCCCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004798074	0	31	-1.0	-48.36	293.50	0.85	-47.51
CCCCC(CC)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798075	0	42	-1.0	-48.89	341.03	3.03	-45.86
CCC(CC)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798076	0	36	-1.0	-48.75	298.03	1.50	-47.25
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004798077	0	35	-1.0	-58.84	323.36	2.48	-56.36
CCC(C(=O)[N-]S(=O)(=O)CCCOC)C1=CC=CC=C1	REAL250004798078	0	40	-1.0	-51.07	340.00	3.09	-47.98
CCCCCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798079	0	39	-1.0	-48.56	329.50	2.03	-46.53
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798080	0	38	-1.0	-51.73	337.00	-2.43	-54.16
COCCCS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004798081	0	34	-1.0	-56.43	304.29	-2.76	-59.19
COCCCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004798082	0	35	-1.0	-54.85	299.60	-0.07	-54.92
COCCCS(=O)(=O)[N-]C(=O)CSCCOC	REAL250004798083	0	35	-1.0	-48.63	321.70	-0.69	-49.32
CCOC1CC1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798084	0	35	-1.0	-48.66	309.59	-0.40	-49.06
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004798085	0	31	-1.0	-53.72	285.47	0.05	-53.67
COCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004798086	0	38	-1.0	-51.62	324.64	3.73	-47.89
C=CCSCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798087	0	32	-1.0	-50.05	300.84	0.80	-49.25
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004798088	0	31	-1.0	-53.29	281.44	-0.14	-53.43
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004798089	0	37	-1.0	-55.35	328.87	1.47	-53.88
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004798090	0	35	-1.0	-55.49	305.37	1.67	-53.82
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)O1	REAL250004798091	0	35	-1.0	-54.06	319.13	-0.89	-54.95
COCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004798092	0	34	-1.0	-49.37	303.57	2.00	-47.37
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004798093	0	36	-1.0	-53.06	317.03	1.16	-51.90
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004798094	0	35	-1.0	-48.19	314.13	-0.29	-48.48
COCCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004798095	0	45	-1.0	-48.70	349.44	2.43	-46.27
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004798096	0	38	-1.0	-59.27	325.53	1.78	-57.49
COCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004798097	0	34	-1.0	-48.93	305.66	0.82	-48.11
COCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004798098	0	34	-1.0	-48.33	315.14	1.80	-46.53
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004798099	0	33	-1.0	-48.07	302.30	0.08	-47.99
COCCCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004798100	0	38	-1.0	-52.37	323.02	1.19	-51.18
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798101	0	37	-1.0	-47.02	323.03	-1.74	-48.76
COCCCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004798102	0	34	-1.0	-48.34	305.90	-0.12	-48.46
COCCCS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004798103	0	34	-1.0	-57.81	299.77	-1.06	-58.87
COCCCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004798104	0	34	-1.0	-50.48	306.30	0.87	-49.61
CCCCSCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798105	0	37	-1.0	-49.69	331.03	1.82	-47.87
COCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004798106	0	31	-1.0	-53.21	292.10	1.44	-51.77
COCCCS(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004798107	0	34	-1.0	-53.80	312.26	-1.36	-55.16
COCCCS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004798108	0	39	-1.0	-56.71	340.23	-3.98	-60.69
COCCCS(=O)(=O)[N-]C(=O)CCSC	REAL250004798109	0	31	-1.0	-46.59	288.24	0.16	-46.43
COCCCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004798110	0	37	-1.0	-50.82	322.90	1.35	-49.47
COCCCS(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004798111	0	36	-1.0	-49.71	320.64	0.67	-49.04
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798112	0	36	-1.0	-48.73	323.73	0.82	-47.91
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004798113	0	34	-1.0	-57.25	305.56	0.09	-57.16
COCCCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004798113	1	34	-1.0	-57.25	305.56	0.09	-57.16
COCCCS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004798114	0	28	-1.0	-45.61	287.02	0.72	-44.89
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCOC)S1	REAL250004798115	0	34	-1.0	-52.68	315.64	1.83	-50.85
CCCCCCCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798116	0	45	-1.0	-48.66	372.49	3.59	-45.07
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004798117	0	35	-1.0	-59.54	308.47	1.72	-57.82
CCCCCCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798118	0	42	-1.0	-48.51	350.99	2.81	-45.70
COCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004798119	0	40	-1.0	-51.80	336.13	2.81	-48.99
COCCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004798120	0	40	-1.0	-50.29	346.41	3.49	-46.80
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004798121	0	37	-1.0	-48.05	324.49	-0.51	-48.56
COCCCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004798122	0	34	-1.0	-61.85	309.87	1.64	-60.21
CCCSCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798123	0	34	-1.0	-49.82	309.53	1.04	-48.78
COCCCS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004798124	0	35	-1.0	-50.73	301.10	1.62	-49.11
COCCCS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004798125	0	33	-1.0	-63.68	304.67	-4.18	-67.86
COCCCS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004798126	0	39	-1.0	-51.10	324.50	2.78	-48.32
COCCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004798127	0	38	-1.0	-50.52	333.47	3.17	-47.35
COCCCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004798128	0	35	-1.0	-52.52	298.93	1.50	-51.02
COCCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004798129	0	37	-1.0	-50.99	327.73	0.49	-50.50
COCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004798130	0	27	-1.0	-51.21	281.23	-1.20	-52.41
CCCCSC(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798131	0	40	-1.0	-50.87	349.48	2.39	-48.48
COCCCS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004798132	0	33	-1.0	-49.33	309.70	-0.18	-49.51
COCCCS(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004798133	0	40	-1.0	-49.55	348.60	2.33	-47.22
CCOC(CC)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798134	0	37	-1.0	-51.32	319.33	0.70	-50.62
COCCCS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004798135	0	40	-1.0	-52.71	339.90	1.32	-51.39
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798136	0	37	-1.0	-50.13	316.17	1.72	-48.41
COCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004798137	0	34	-1.0	-49.75	315.62	1.81	-47.94
CCC1=C(C(=O)[N-]S(=O)(=O)CCCOC)SC=C1	REAL250004798138	0	34	-1.0	-51.91	309.70	1.60	-50.31
COCCCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004798139	0	30	-1.0	-64.21	285.03	-3.98	-68.19
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004798140	0	38	-1.0	-56.12	323.63	3.17	-52.95
COCCCS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004798141	0	38	-1.0	-52.81	329.74	1.45	-51.36
COCCCS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004798142	0	37	-1.0	-48.42	311.39	1.70	-46.72
COCCCS(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004798143	0	43	-1.0	-49.72	340.33	2.62	-47.10
COCCCS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004798144	0	34	-1.0	-51.96	298.35	-0.12	-52.08
COCCCS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004798145	0	41	-1.0	-48.26	341.94	3.14	-45.12
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CCCOC)S1	REAL250004798146	0	33	-1.0	-51.19	310.71	-0.16	-51.35
C=CCCOCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798147	0	35	-1.0	-51.18	312.39	0.50	-50.68
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004798148	0	34	-1.0	-66.48	305.33	-0.84	-67.32
COCCCS(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004798149	0	38	-1.0	-48.88	332.66	-1.78	-50.66
COCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004798150	0	32	-1.0	-45.90	284.04	-3.52	-49.42
CCCCOC(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798151	0	40	-1.0	-52.20	341.30	1.41	-50.79
COCCCS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004798152	0	40	-1.0	-51.30	338.64	1.23	-50.07
COCCCS(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004798153	0	43	-1.0	-52.17	358.87	1.93	-50.24
COCCCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798154	0	37	-1.0	-48.19	320.17	-0.46	-48.65
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798155	0	38	-1.0	-52.22	332.61	1.20	-51.02
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004798156	0	36	-1.0	-53.03	317.12	0.61	-52.42
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004798157	0	30	-1.0	-51.53	289.23	-0.91	-52.44
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004798158	0	31	-1.0	-54.83	299.87	-0.40	-55.23
CCC(OC)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798159	0	34	-1.0	-50.63	297.51	-0.25	-50.88
COCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004798160	0	31	-1.0	-49.08	280.07	-0.52	-49.60
COCCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004798161	0	31	-1.0	-46.60	289.12	1.00	-45.60
COCCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004798162	0	34	-1.0	-52.13	306.33	-0.31	-52.44
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798163	0	37	-1.0	-50.49	323.82	0.90	-49.59
COCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004798164	0	37	-1.0	-50.58	324.92	2.57	-48.01
COCCCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004798165	0	40	-1.0	-50.14	316.46	1.88	-48.26
COCCCS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004798166	0	34	-1.0	-50.51	296.31	-0.54	-51.05
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004798167	0	31	-1.0	-57.55	291.99	1.44	-56.11
COCCCS(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004798168	0	43	-1.0	-49.52	337.15	2.53	-46.99
CCCC(C)CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798169	0	39	-1.0	-48.32	321.45	1.67	-46.65
CCSC(C(=O)[N-]S(=O)(=O)CCCOC)C(C)C	REAL250004798170	0	40	-1.0	-51.56	340.73	2.26	-49.30
COCCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004798171	0	42	-1.0	-48.37	338.61	2.18	-46.19
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004798172	0	34	-1.0	-58.38	307.09	2.04	-56.34
COCCCS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004798173	0	38	-1.0	-56.05	329.59	-0.02	-56.07
COCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004798174	0	40	-1.0	-50.90	342.08	3.10	-47.80
COCCCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004798175	0	35	-1.0	-47.99	296.69	-0.92	-48.91
COCCCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004798176	0	27	-1.0	-55.36	266.84	-1.87	-57.23
COCCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004798177	0	41	-1.0	-50.76	328.35	2.46	-48.30
COCCCS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004798178	0	37	-1.0	-56.04	327.40	0.68	-55.36
CCOCCOC(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798179	0	41	-1.0	-54.84	353.78	0.06	-54.78
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004798180	0	30	-1.0	-53.67	277.96	-3.44	-57.11
COCCCS(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004798181	0	32	-1.0	-60.32	300.52	0.45	-59.87
COCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004798182	0	40	-1.0	-51.21	341.86	3.09	-48.12
COCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004798183	0	37	-1.0	-51.34	305.90	1.31	-50.03
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004798184	0	34	-1.0	-69.01	304.10	0.45	-68.56
COCCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004798185	0	38	-1.0	-51.17	325.82	2.97	-48.20
COCCCS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004798186	0	35	-1.0	-51.91	315.14	-3.35	-55.26
COCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004798187	0	40	-1.0	-49.43	340.29	3.18	-46.25
COCCCS(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004798188	0	38	-1.0	-49.38	336.63	-2.56	-51.94
COCCCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004798189	0	38	-1.0	-49.90	319.40	2.12	-47.78
COCCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004798190	0	42	-1.0	-48.99	341.73	2.15	-46.84
CCC(CC(=O)[N-]S(=O)(=O)CCCOC)C(C)C	REAL250004798191	0	42	-1.0	-48.71	326.94	1.77	-46.94
COCCCS(=O)(=O)[N-]C(=O)C(C)COC	REAL250004798192	0	34	-1.0	-47.10	296.89	-1.32	-48.42
C=CCOCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798193	0	32	-1.0	-51.93	290.98	-0.29	-52.22
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004798194	0	34	-1.0	-49.00	307.82	2.02	-46.98
COCCCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004798195	0	39	-1.0	-56.98	335.16	-0.39	-57.37
COCCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004798196	0	34	-1.0	-57.16	309.25	1.56	-55.60
COCCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004798197	0	36	-1.0	-50.33	315.34	0.87	-49.46
COCCCS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004798198	0	39	-1.0	-51.49	331.56	0.43	-51.06
COCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004798199	0	34	-1.0	-54.09	303.67	-0.41	-54.50
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004798200	0	32	-1.0	-51.17	306.93	0.40	-50.77
COCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004798201	0	40	-1.0	-49.77	341.28	3.17	-46.60
CCN1C=C(C(=O)[N-]S(=O)(=O)CCCOC)C=N1	REAL250004798202	0	34	-1.0	-52.50	307.07	-0.11	-52.61
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004798203	0	33	-1.0	-46.30	303.14	-4.00	-50.30
COCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004798204	0	33	-1.0	-46.90	302.14	2.61	-44.29
CNC(=O)C1(C(=O)[N-]S(=O)(=O)CCCOC)CCC1	REAL250004798205	0	38	-1.0	-49.85	324.12	-1.10	-50.95
COCCCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004798206	0	38	-1.0	-48.23	314.41	-0.25	-48.48
COCCCS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004798207	0	33	-1.0	-50.76	309.21	-0.27	-51.03
COCCCS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004798208	0	34	-1.0	-47.05	306.65	0.71	-46.34
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798209	0	40	-1.0	-59.69	346.10	-1.14	-60.83
COCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004798210	0	35	-1.0	-51.66	308.57	2.45	-49.21
COCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004798211	0	40	-1.0	-50.68	326.52	2.07	-48.61
COCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004798212	0	36	-1.0	-54.79	317.87	-2.08	-56.87
COCCCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004798213	0	39	-1.0	-52.95	331.18	-0.59	-53.54
CCCCC(CC)CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798214	0	45	-1.0	-49.56	360.98	3.06	-46.50
COCCCS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004798215	0	36	-1.0	-48.68	298.07	0.74	-47.94
COCCCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004798216	0	35	-1.0	-47.54	305.07	1.20	-46.34
COCCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004798217	0	37	-1.0	-59.40	324.99	0.34	-59.06
COCCCS(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004798218	0	43	-1.0	-49.54	337.16	2.54	-47.00
COCCCS(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004798219	0	43	-1.0	-50.29	346.02	2.80	-47.49
COCCCS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004798220	0	41	-1.0	-50.21	339.52	0.83	-49.38
COCCCS(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004798221	0	41	-1.0	-53.44	343.72	1.90	-51.54
COCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004798222	0	36	-1.0	-47.07	296.92	-0.79	-47.86
CCCC(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798223	0	36	-1.0	-49.66	303.66	0.98	-48.68
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004798224	0	33	-1.0	-54.50	296.16	-2.03	-56.53
COCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004798225	0	34	-1.0	-49.50	312.43	1.63	-47.87
COCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004798226	0	39	-1.0	-49.12	320.23	1.37	-47.75
COCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004798227	0	40	-1.0	-51.16	341.85	3.09	-48.07
COCCCS(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004798228	0	34	-1.0	-49.26	311.50	1.45	-47.81
CCC1=C(C(=O)[N-]S(=O)(=O)CCCOC)N=CO1	REAL250004798229	0	33	-1.0	-54.18	297.86	-2.70	-56.88
CCCCSCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798230	0	40	-1.0	-46.35	352.70	2.62	-43.73
COCCCS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004798231	0	41	-1.0	-50.92	340.61	2.82	-48.10
COCCCS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004798232	0	37	-1.0	-47.91	331.24	1.70	-46.21
COCCCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004798233	0	35	-1.0	-48.82	297.72	-1.05	-49.87
COCCCS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004798234	0	40	-1.0	-50.53	320.00	1.88	-48.65
COCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004798235	0	34	-1.0	-60.06	308.02	0.98	-59.08
COCCCS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004798236	0	43	-1.0	-51.01	327.04	2.34	-48.67
COCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004798237	0	34	-1.0	-52.47	304.36	1.11	-51.36
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004798238	0	34	-1.0	-50.43	308.95	2.05	-48.38
COCCCS(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004798239	0	41	-1.0	-50.74	342.88	0.75	-49.99
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798240	0	39	-1.0	-47.12	310.92	1.20	-45.92
CCCCCCC(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798241	0	45	-1.0	-49.38	368.17	3.32	-46.06
COCCCS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004798242	0	41	-1.0	-49.65	336.83	0.49	-49.16
COCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004798243	0	37	-1.0	-53.92	326.27	1.92	-52.00
COCCCS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004798244	0	43	-1.0	-48.95	351.61	3.10	-45.85
CCCCCC(C)CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798245	0	45	-1.0	-48.09	364.45	3.23	-44.86
COCCCS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004798246	0	40	-1.0	-50.52	325.39	2.07	-48.45
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004798247	0	34	-1.0	-58.19	307.09	2.05	-56.14
COCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004798248	0	31	-1.0	-51.93	289.19	0.82	-51.11
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004798249	0	29	-1.0	-45.89	293.94	0.83	-45.06
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004798250	0	34	-1.0	-54.06	303.36	0.69	-53.37
COCCCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004798251	0	37	-1.0	-49.07	313.23	1.76	-47.31
C=CCOCCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798252	0	38	-1.0	-50.66	333.43	0.30	-50.36
COCCCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004798253	0	30	-1.0	-43.61	283.13	0.08	-43.53
COCCCS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004798254	0	43	-1.0	-49.42	335.08	2.53	-46.89
COCCCS(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004798255	0	37	-1.0	-54.17	325.27	0.24	-53.93
COCCCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004798256	0	34	-1.0	-49.82	305.65	0.66	-49.16
COCCCS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004798257	0	41	-1.0	-48.48	336.76	0.50	-47.98
COCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004798258	0	33	-1.0	-55.50	293.01	0.04	-55.46
CCC1(C(=O)[N-]S(=O)(=O)CCCOC)CCC1	REAL250004798259	0	37	-1.0	-52.16	307.24	1.22	-50.94
COCCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004798260	0	40	-1.0	-50.60	325.72	2.51	-48.09
CCOCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798261	0	34	-1.0	-46.81	299.03	-1.04	-47.85
COCCCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004798262	0	38	-1.0	-48.45	320.19	-0.27	-48.72
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004798263	0	29	-1.0	-49.85	293.26	0.64	-49.21
COCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004798264	0	32	-1.0	-52.23	302.82	-0.42	-52.65
COCCCS(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004798265	0	45	-1.0	-48.53	368.56	3.31	-45.22
COCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004798266	0	37	-1.0	-49.31	327.58	1.64	-47.67
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004798267	0	34	-1.0	-53.74	309.16	-2.06	-55.80
COCCCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004798268	0	36	-1.0	-54.96	313.53	-1.41	-56.37
COCCCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004798269	0	38	-1.0	-52.22	319.30	2.13	-50.09
COCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004798270	0	31	-1.0	-44.78	283.47	0.37	-44.41
COCCCS(=O)(=O)[N-]C(=O)C1(CCOC)CCC1	REAL250004798271	0	41	-1.0	-51.61	340.30	0.31	-51.30
COCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004798272	0	32	-1.0	-58.43	290.31	0.85	-57.58
COCCCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004798273	0	38	-1.0	-52.96	317.63	0.77	-52.19
COCCCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004798274	0	35	-1.0	-52.16	298.21	-0.92	-53.08
CCC1(C(=O)[N-]S(=O)(=O)CCCOC)COC1	REAL250004798275	0	35	-1.0	-50.74	298.71	-1.17	-51.91
COCCCS(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004798276	0	37	-1.0	-49.67	314.67	-0.64	-50.31
COCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004798277	0	37	-1.0	-50.13	321.79	1.09	-49.04
COCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004798278	0	43	-1.0	-50.43	339.65	2.35	-48.08
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798279	0	37	-1.0	-52.36	315.70	2.64	-49.72
COCCCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004798280	0	35	-1.0	-49.31	302.59	-2.53	-51.84
COCCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004798281	0	35	-1.0	-45.94	316.49	-1.70	-47.64
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004798282	0	33	-1.0	-50.40	292.38	0.12	-50.28
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798283	0	37	-1.0	-50.29	307.69	1.50	-48.79
COCCCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004798284	0	35	-1.0	-51.38	301.34	1.63	-49.75
CCC(CC)CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798285	0	39	-1.0	-49.03	317.99	1.51	-47.52
CCC(=CC(=O)[N-]S(=O)(=O)CCCOC)CC	REAL250004798286	0	37	-1.0	-50.01	313.27	1.64	-48.37
COCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004798287	0	33	-1.0	-51.26	297.56	0.16	-51.10
COCCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004798288	0	40	-1.0	-49.29	326.83	2.15	-47.14
COCCCS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004798289	0	38	-1.0	-51.70	318.82	2.12	-49.58
COCCCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004798290	0	32	-1.0	-45.53	288.29	0.50	-45.03
COCCCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004798291	0	33	-1.0	-54.48	299.52	-0.28	-54.76
COCCCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004798291	1	33	-1.0	-54.48	299.52	-0.28	-54.76
COCCCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004798292	0	38	-1.0	-47.28	323.22	1.83	-45.45
CCOC(CC(=O)[N-]S(=O)(=O)CCCOC)C(C)C	REAL250004798293	0	43	-1.0	-51.28	352.65	1.61	-49.67
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004798294	0	34	-1.0	-54.70	306.57	0.71	-53.99
COCCCS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004798295	0	36	-1.0	-46.63	315.31	0.23	-46.40
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798296	0	38	-1.0	-48.79	327.69	2.43	-46.36
COCCCS(=O)(=O)[N-]C(=O)C=CSC	REAL250004798297	0	29	-1.0	-49.82	279.16	-0.17	-49.99
CCC1CCC(C(=O)[N-]S(=O)(=O)CCCOC)O1	REAL250004798298	0	38	-1.0	-54.73	321.74	0.95	-53.78
CCC1(C(=O)[N-]S(=O)(=O)CCCOC)CCCC1	REAL250004798299	0	40	-1.0	-50.35	319.17	2.61	-47.74
COCCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004798300	0	43	-1.0	-51.77	339.83	2.64	-49.13
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004798301	0	34	-1.0	-59.28	305.99	2.01	-57.27
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798302	0	36	-1.0	-55.37	310.98	0.73	-54.64
COCCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004798303	0	38	-1.0	-48.89	321.66	2.92	-45.97
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004798304	0	33	-1.0	-56.24	298.42	0.07	-56.17
COCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004798305	0	34	-1.0	-52.29	306.18	0.86	-51.43
CCCC(C(=O)[N-]S(=O)(=O)CCCOC)C(C)C	REAL250004798306	0	42	-1.0	-48.86	336.20	2.81	-46.05
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004798307	0	38	-1.0	-55.21	325.74	2.66	-52.55
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004798308	0	34	-1.0	-57.57	306.15	-0.87	-58.44
COCCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004798309	0	38	-1.0	-58.04	331.83	0.49	-57.55
CCCC(CCC)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798310	0	42	-1.0	-49.26	341.57	2.99	-46.27
COCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004798311	0	43	-1.0	-48.04	331.29	2.33	-45.71
COCCCS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004798312	0	37	-1.0	-47.82	315.54	-0.68	-48.50
COCCCS(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004798313	0	41	-1.0	-48.76	330.91	0.21	-48.55
COCCCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004798314	0	31	-1.0	-51.08	284.26	0.04	-51.04
COCCCS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004798315	0	33	-1.0	-49.68	307.23	0.96	-48.72
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CCCOC)CC1	REAL250004798316	0	37	-1.0	-49.37	328.44	1.56	-47.81
COCCCS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004798317	0	34	-1.0	-50.71	304.06	0.70	-50.01
COCCCS(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004798318	0	38	-1.0	-51.04	330.07	-0.05	-51.09
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCCOC)N=N1	REAL250004798319	0	36	-1.0	-52.91	323.56	-0.86	-53.77
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004798320	0	34	-1.0	-47.37	303.56	2.01	-45.36
CCC(SC)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798321	0	34	-1.0	-47.61	305.94	0.65	-46.96
COCCCS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004798322	0	38	-1.0	-53.19	320.69	0.94	-52.25
COCCCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004798323	0	35	-1.0	-53.48	297.76	0.19	-53.29
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004798324	0	32	-1.0	-48.46	302.19	-3.92	-52.38
CCC(C)OCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798325	0	37	-1.0	-52.27	319.12	0.68	-51.59
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004798326	0	33	-1.0	-55.44	305.83	-0.39	-55.83
CCC1=C(C(=O)[N-]S(=O)(=O)CCCOC)SC=N1	REAL250004798327	0	33	-1.0	-50.05	305.78	-0.33	-50.38
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004798328	0	36	-1.0	-49.79	321.67	1.72	-48.07
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004798329	0	36	-1.0	-52.35	322.36	1.74	-50.61
COCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004798330	0	38	-1.0	-52.63	312.03	1.72	-50.91
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004798331	0	37	-1.0	-51.95	326.17	1.17	-50.78
COCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004798332	0	37	-1.0	-50.95	326.07	1.57	-49.38
COCCCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004798333	0	35	-1.0	-52.41	306.51	1.21	-51.20
COCCCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004798334	0	32	-1.0	-52.14	280.47	-1.97	-54.11
COCCCS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004798335	0	37	-1.0	-50.49	302.64	1.26	-49.23
CCC(C)CCCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798336	0	45	-1.0	-48.55	365.29	3.19	-45.36
COCCCOCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798337	0	38	-1.0	-53.20	333.25	-0.99	-54.19
CCCCCC(CC)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798338	0	45	-1.0	-48.76	362.52	3.81	-44.95
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004798339	0	30	-1.0	-53.09	293.85	-0.16	-53.25
COCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004798340	0	39	-1.0	-49.23	324.64	1.02	-48.21
COCCCS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004798341	0	31	-1.0	-52.90	298.31	-0.82	-53.72
COCCCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004798342	0	37	-1.0	-52.55	312.38	0.27	-52.28
COCCCC(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798343	0	40	-1.0	-48.81	337.35	0.04	-48.77
CCCC(CCC)CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798344	0	45	-1.0	-49.79	357.17	2.91	-46.88
COCCCS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004798345	0	33	-1.0	-49.13	304.63	0.85	-48.28
CCCC(=CC(=O)[N-]S(=O)(=O)CCCOC)CCC	REAL250004798346	0	43	-1.0	-50.18	356.27	3.19	-46.99
COCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004798347	0	39	-1.0	-50.62	327.32	1.07	-49.55
COCCCS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004798348	0	36	-1.0	-48.21	314.38	1.60	-46.61
COCCCS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004798349	0	37	-1.0	-50.02	325.98	1.46	-48.56
C#CCCCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798350	0	35	-1.0	-48.63	313.78	1.76	-46.87
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004798351	0	35	-1.0	-46.21	309.35	-0.13	-46.34
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004798352	0	30	-1.0	-50.23	276.23	-3.50	-53.73
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004798353	0	33	-1.0	-50.98	298.22	-2.76	-53.74
COCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004798354	0	40	-1.0	-50.94	337.61	2.94	-48.00
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798355	0	37	-1.0	-54.27	325.16	0.30	-53.97
COCCCS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004798356	0	27	-1.0	-42.54	275.33	0.09	-42.45
COCCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004798357	0	38	-1.0	-59.92	334.39	-0.82	-60.74
COCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004798358	0	36	-1.0	-48.96	319.75	0.92	-48.04
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798359	0	39	-1.0	-56.50	337.45	1.82	-54.68
COCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004798360	0	43	-1.0	-51.14	339.65	2.34	-48.80
COCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004798361	0	35	0.0	-67.09	311.83	3.21	-63.88
COCCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004798361	1	35	0.0	-67.09	311.83	3.21	-63.88
COCCCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004798362	0	35	-1.0	-46.10	313.56	-3.09	-49.19
COCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004798363	0	36	-1.0	-47.94	319.79	0.94	-47.00
C#CCOCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798364	0	33	-1.0	-47.62	304.82	-0.50	-48.12
C=C(C)C(CC(=O)[N-]S(=O)(=O)CCCOC)OCC	REAL250004798365	0	41	-1.0	-51.06	351.76	1.67	-49.39
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798366	0	42	-1.0	-49.60	330.33	1.87	-47.73
COCCCS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004798367	0	38	-1.0	-50.25	317.91	-0.18	-50.43
COCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004798368	0	37	-1.0	-50.43	308.20	1.43	-49.00
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004798369	0	33	-1.0	-45.47	301.55	0.30	-45.17
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004798369	1	33	-1.0	-45.47	301.55	0.30	-45.17
COCCCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004798370	0	32	-1.0	-47.34	296.03	-2.12	-49.46
COCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004798371	0	29	-1.0	-46.19	271.04	-0.66	-46.85
COCCCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004798372	0	36	-1.0	-50.36	307.39	-0.36	-50.72
COCCCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004798373	0	33	-1.0	-51.73	288.21	-0.90	-52.63
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCOC)C=C1	REAL250004798374	0	40	-1.0	-49.85	346.40	3.34	-46.51
COCCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004798375	0	34	-1.0	-49.05	306.57	0.64	-48.41
CC#CCCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798376	0	35	-1.0	-51.28	314.11	1.94	-49.34
COCCCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004798377	0	35	-1.0	-47.58	297.08	-1.30	-48.88
COCCCS(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004798378	0	45	-1.0	-49.95	358.91	2.67	-47.28
COCCCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004798379	0	35	-1.0	-50.24	297.16	1.35	-48.89
COCCCS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004798380	0	32	-1.0	-56.29	302.03	-3.94	-60.23
COCCCS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004798381	0	31	-1.0	-46.62	282.18	-3.40	-50.02
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004798382	0	34	-1.0	-59.18	308.20	0.49	-58.69
COCCCS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004798383	0	30	-1.0	-46.09	283.23	-0.55	-46.64
CCC1=CC(C(=O)[N-]S(=O)(=O)CCCOC)=NN1C	REAL250004798384	0	37	-1.0	-60.14	326.36	0.20	-59.94
COCCCS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004798385	0	37	-1.0	-49.11	310.18	-3.39	-52.50
COCCCS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004798386	0	38	-1.0	-53.00	311.73	-0.43	-53.43
C#CCCCCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798387	0	38	-1.0	-50.37	335.28	2.55	-47.82
COCCCS(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004798388	0	43	-1.0	-50.76	340.32	2.43	-48.33
COCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004798389	0	40	-1.0	-50.58	327.74	1.94	-48.64
CCCN1C=C(C(=O)[N-]S(=O)(=O)CCCOC)C=N1	REAL250004798390	0	37	-1.0	-51.89	328.56	0.64	-51.25
COCCCS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004798391	0	37	-1.0	-49.99	318.22	-0.47	-50.46
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004798392	0	37	-1.0	-51.95	323.12	1.81	-50.14
COCCCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004798393	0	37	-1.0	-50.76	320.44	2.42	-48.34
COCCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004798394	0	37	-1.0	-50.79	320.41	2.42	-48.37
CCC1CC(C(=O)[N-]S(=O)(=O)CCCOC)CCO1	REAL250004798395	0	41	-1.0	-50.14	338.69	0.64	-49.50
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798396	0	39	-1.0	-48.87	316.09	1.37	-47.50
COCCCS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004798397	0	40	-1.0	-50.58	340.81	0.47	-50.11
COCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004798398	0	38	-1.0	-50.46	325.85	2.96	-47.50
COCCCS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004798399	0	38	-1.0	-52.24	316.72	-0.11	-52.35
COCCCS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004798400	0	38	-1.0	-47.33	313.54	-0.26	-47.59
COCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004798401	0	41	-1.0	-59.08	339.49	1.13	-57.95
COCCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004798402	0	28	-1.0	-49.04	289.19	0.75	-48.29
COCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004798403	0	35	-1.0	-49.53	314.07	0.73	-48.80
CCC(C)CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798404	0	36	-1.0	-48.43	299.96	0.92	-47.51
COCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004798405	0	40	-1.0	-51.00	319.03	1.76	-49.24
COCCCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004798406	0	28	-1.0	-49.88	289.33	0.80	-49.08
COCCCS(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004798407	0	41	-1.0	-53.85	331.59	0.27	-53.58
CCN1C=C(CC(=O)[N-]S(=O)(=O)CCCOC)C=N1	REAL250004798408	0	37	-1.0	-52.49	327.86	0.56	-51.93
COCCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004798409	0	37	-1.0	-52.56	325.70	0.40	-52.16
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798410	0	40	-1.0	-50.74	339.25	3.05	-47.69
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004798411	0	33	-1.0	-53.63	298.56	0.31	-53.32
COCCCS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004798412	0	35	-1.0	-50.35	311.53	-1.29	-51.64
COCCCS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004798413	0	31	-1.0	-54.30	285.78	0.05	-54.25
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798414	0	41	-1.0	-52.78	340.22	0.46	-52.32
COCCCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004798415	0	31	-1.0	-56.66	282.60	-1.65	-58.31
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCOC)CC1	REAL250004798416	0	43	-1.0	-50.12	344.74	2.72	-47.40
COCCCS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004798417	0	40	-1.0	-50.50	322.39	1.93	-48.57
COCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004798418	0	35	-1.0	-57.35	308.73	-2.68	-60.03
COCCCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004798419	0	35	-1.0	-46.92	298.87	-0.97	-47.89
COCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004798420	0	33	-1.0	-49.00	290.04	0.24	-48.76
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798421	0	34	-1.0	-49.55	301.88	0.33	-49.22
COCCCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004798422	0	38	-1.0	-53.33	312.10	2.12	-51.21
COCCCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004798423	0	31	-1.0	-50.26	284.25	-0.14	-50.40
COCCCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004798424	0	33	-1.0	-47.86	299.71	-1.34	-49.20
COCCCS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004798425	0	37	-1.0	-51.40	315.59	0.29	-51.11
COCCCS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004798426	0	35	-1.0	-56.18	305.50	-1.12	-57.30
COCCCS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004798427	0	40	-1.0	-51.21	322.20	1.78	-49.43
COCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004798428	0	41	-1.0	-54.47	332.11	1.31	-53.16
COCCCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004798429	0	33	-1.0	-53.94	303.00	-0.85	-54.79
CCOC1CC(CC(=O)[N-]S(=O)(=O)CCCOC)C1	REAL250004798430	0	41	-1.0	-53.18	346.64	0.93	-52.25
COCCCS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004798431	0	35	-1.0	-46.00	303.92	-3.04	-49.04
COCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004798432	0	37	-1.0	-47.65	325.17	0.24	-47.41
COCCCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004798433	0	34	-1.0	-48.86	293.48	0.83	-48.03
CCC1=NC(C(=O)[N-]S(=O)(=O)CCCOC)=CO1	REAL250004798434	0	33	-1.0	-53.62	301.86	-2.76	-56.38
CCOC1=NC(C(=O)[N-]S(=O)(=O)CCCOC)=CO1	REAL250004798435	0	34	-1.0	-51.81	313.17	-4.35	-56.16
COCCCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004798436	0	38	-1.0	-51.10	315.66	2.04	-49.06
COCCCS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004798437	0	35	-1.0	-57.88	309.59	0.38	-57.50
COCCCS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004798438	0	40	-1.0	-49.84	321.09	1.93	-47.91
COCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004798439	0	37	-1.0	-50.77	320.43	2.42	-48.35
COCCCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004798440	0	29	-1.0	-50.27	271.98	-0.78	-51.05
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004798441	0	36	-1.0	-57.53	320.08	0.69	-56.84
COCCCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004798442	0	34	-1.0	-52.16	293.55	0.90	-51.26
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004798443	0	35	-1.0	-50.18	315.57	2.16	-48.02
COCCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004798444	0	37	-1.0	-48.53	316.79	1.58	-46.95
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004798445	0	35	-1.0	-52.18	321.10	2.21	-49.97
CCOCC1(C(=O)[N-]S(=O)(=O)CCCOC)CC1	REAL250004798446	0	38	-1.0	-53.89	326.43	1.12	-52.77
COCCCS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004798447	0	38	-1.0	-54.84	315.05	1.08	-53.76
COCCCS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004798448	0	32	-1.0	-51.62	303.25	0.67	-50.95
CCC1CCCCC1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798449	0	43	-1.0	-49.34	333.67	2.42	-46.92
COCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004798450	0	31	-1.0	-49.48	286.64	0.60	-48.88
CCCCC(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798451	0	39	-1.0	-49.60	325.17	1.75	-47.85
COCCCS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004798452	0	30	-1.0	-45.61	275.08	-1.93	-47.54
COCCCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004798453	0	38	-1.0	-50.25	309.28	-0.29	-50.54
COCCCS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004798454	0	37	-1.0	-51.71	305.55	-0.01	-51.72
COCCCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004798455	0	27	-1.0	-51.53	267.58	-1.73	-53.26
COCCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004798456	0	33	-1.0	-56.60	307.95	-0.40	-57.00
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004798457	0	32	-1.0	-44.27	302.58	0.51	-43.76
COCCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004798458	0	37	-1.0	-46.59	319.88	1.72	-44.87
COCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004798459	0	34	-1.0	-40.77	295.98	0.33	-40.44
COCCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004798460	0	34	-1.0	-47.09	300.37	0.97	-46.12
CCC1=C(C(=O)[N-]S(=O)(=O)CCCOC)C=CO1	REAL250004798461	0	34	-1.0	-52.83	303.36	0.76	-52.07
COCCCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004798462	0	38	-1.0	-50.74	314.34	-0.23	-50.97
COCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004798463	0	35	-1.0	-50.44	313.88	-0.93	-51.37
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004798464	0	35	-1.0	-58.67	305.50	1.27	-57.40
COCCCS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004798465	0	38	-1.0	-49.76	313.34	-0.43	-50.19
COCCCS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004798466	0	30	-1.0	-54.17	288.07	-0.52	-54.69
COCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004798467	0	37	-1.0	-53.52	323.36	1.38	-52.14
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CCCOC)=C1	REAL250004798468	0	36	-1.0	-51.12	319.04	0.94	-50.18
COCCCS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004798469	0	34	-1.0	-53.89	311.84	-1.95	-55.84
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004798470	0	33	-1.0	-47.86	309.52	-0.11	-47.97
COCCCS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004798471	0	34	-1.0	-49.23	312.04	-0.73	-49.96
COCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004798472	0	39	-1.0	-46.48	330.33	1.21	-45.27
COCCCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004798473	0	30	-1.0	-47.85	277.67	-0.05	-47.90
COCCCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004798474	0	36	-1.0	-51.00	308.83	-0.75	-51.75
COCCCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004798475	0	33	-1.0	-51.61	290.63	-1.65	-53.26
COCCCS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004798476	0	35	-1.0	-52.80	303.75	0.46	-52.34
COCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004798477	0	33	-1.0	-50.40	297.91	0.16	-50.24
COCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004798478	0	33	-1.0	-46.24	293.56	0.31	-45.93
COCCCS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004798479	0	32	-1.0	-51.71	303.90	-0.90	-52.61
COCCCS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004798480	0	38	-1.0	-50.19	313.13	-0.27	-50.46
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004798481	0	36	-1.0	-57.57	322.20	2.14	-55.43
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798482	0	40	-1.0	-50.72	330.63	1.54	-49.18
COCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004798483	0	33	-1.0	-48.97	304.00	-3.96	-52.93
COCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004798484	0	35	-1.0	-49.08	298.21	-0.98	-50.06
COCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004798485	0	28	-1.0	-51.70	278.55	-0.22	-51.92
CCC(C)CCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798486	0	39	-1.0	-48.86	322.30	1.64	-47.22
CCOC1(C(=O)[N-]S(=O)(=O)CCCOC)CCCC1	REAL250004798487	0	41	-1.0	-50.28	334.83	0.71	-49.57
COCCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004798488	0	35	-1.0	-56.28	308.95	1.14	-55.14
CCC1OCCC1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798489	0	38	-1.0	-50.38	315.04	-0.31	-50.69
COCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004798490	0	35	-1.0	-50.21	303.06	-1.11	-51.32
COCCCS(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004798491	0	45	-1.0	-48.63	363.23	2.93	-45.70
COCCCS(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004798492	0	43	-1.0	-50.75	354.83	0.86	-49.89
COCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004798493	0	37	-1.0	-50.31	305.31	1.19	-49.12
COCCCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004798494	0	31	-1.0	-53.75	294.16	1.00	-52.75
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004798495	0	34	-1.0	-53.62	302.79	0.54	-53.08
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004798496	0	38	-1.0	-52.02	331.42	3.27	-48.75
COCCCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004798497	0	28	-1.0	-49.54	267.82	-1.47	-51.01
COCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004798498	0	28	-1.0	-51.84	286.03	0.73	-51.11
COCCCS(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004798499	0	38	-1.0	-53.57	320.04	0.34	-53.23
CCCC1=NC(C(=O)[N-]S(=O)(=O)CCCOC)=CO1	REAL250004798500	0	36	-1.0	-53.00	323.36	-1.99	-54.99
COCCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004798501	0	30	-1.0	-51.61	279.88	-2.65	-54.26
COCCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004798502	0	35	0.0	-59.22	311.57	3.21	-56.01
COCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004798502	1	34	-1.0	-48.92	308.15	2.70	-46.22
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004798503	0	34	-1.0	-54.61	307.73	0.66	-53.95
COCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004798504	0	37	-1.0	-54.71	322.35	1.19	-53.52
COCCCS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004798505	0	37	-1.0	-47.72	323.71	1.17	-46.55
COCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004798506	0	31	-1.0	-53.36	300.99	-0.67	-54.03
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004798507	0	38	-1.0	-49.81	313.88	1.70	-48.11
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004798508	0	31	-1.0	-51.97	290.44	0.93	-51.04
COCCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004798509	0	36	-1.0	-50.25	321.77	-1.13	-51.38
COCCCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004798510	0	38	-1.0	-49.26	315.11	2.20	-47.06
COCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004798511	0	35	-1.0	-46.93	314.55	0.72	-46.21
COCCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004798512	0	28	-1.0	-48.27	267.01	-0.14	-48.41
COCCCS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004798513	0	39	-1.0	-57.55	340.82	1.98	-55.57
COCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004798514	0	40	-1.0	-51.50	322.56	1.82	-49.68
COCCCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004798515	0	28	-1.0	-47.79	279.72	-0.25	-48.04
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004798516	0	40	-1.0	-51.04	337.55	2.46	-48.58
COCCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004798517	0	38	-1.0	-53.03	327.22	-1.62	-54.65
COCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004798518	0	43	-1.0	-50.84	336.69	2.33	-48.51
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798519	0	36	-1.0	-47.56	312.49	-0.45	-48.01
COCCCS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004798520	0	39	-1.0	-48.82	325.57	1.75	-47.07
CCCC1CCCC1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798521	0	43	-1.0	-51.98	348.98	2.89	-49.09
COCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004798522	0	31	-1.0	-50.14	299.29	-0.66	-50.80
COCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004798523	0	38	-1.0	-50.58	326.88	0.96	-49.62
COCCCS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004798524	0	29	-1.0	-49.42	292.93	0.72	-48.70
COCCCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004798525	0	27	-1.0	-53.56	266.12	-1.33	-54.89
CCC1CCCC1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798526	0	40	-1.0	-51.34	322.78	1.94	-49.40
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798527	0	33	-1.0	-54.43	304.08	0.38	-54.05
COCCCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004798528	0	36	-1.0	-50.21	313.22	-0.40	-50.61
COCCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004798529	0	35	-1.0	-62.26	308.83	-0.18	-62.44
COCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004798530	0	40	-1.0	-51.53	320.33	2.15	-49.38
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004798531	0	33	-1.0	-49.11	306.62	-0.08	-49.19
COCCCS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004798532	0	35	-1.0	-56.01	309.27	-0.19	-56.20
COCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004798533	0	36	-1.0	-56.46	306.97	0.71	-55.75
COCCCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004798534	0	32	-1.0	-50.22	298.61	1.05	-49.17
COCCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004798535	0	37	-1.0	-53.99	327.73	0.40	-53.59
COCCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004798536	0	37	-1.0	-52.76	324.83	0.14	-52.62
COCCCS(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004798537	0	34	-1.0	-48.37	313.85	0.43	-47.94
COCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004798538	0	35	-1.0	-51.30	307.70	1.95	-49.35
COCCCS(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004798539	0	41	-1.0	-49.50	331.60	0.27	-49.23
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCCOC)=N1	REAL250004798540	0	33	-1.0	-51.74	301.70	-1.81	-53.55
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798541	0	36	-1.0	-56.66	319.16	-4.11	-60.77
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798542	0	37	-1.0	-50.30	313.09	1.22	-49.08
COCCCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004798543	0	33	-1.0	-54.73	291.61	0.34	-54.39
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798544	0	33	-1.0	-46.06	296.91	-1.07	-47.13
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CCCOC)=N1	REAL250004798545	0	36	-1.0	-52.06	320.29	-1.26	-53.32
COCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004798546	0	41	-1.0	-51.11	321.83	2.27	-48.84
COCCCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004798547	0	32	-1.0	-57.12	291.51	0.50	-56.62
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004798548	0	31	-1.0	-52.49	293.95	0.91	-51.58
CCCC(OC)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798549	0	37	-1.0	-50.78	319.27	0.48	-50.30
COCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004798550	0	31	-1.0	-59.82	284.99	-1.02	-60.84
COCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004798551	0	30	-1.0	-55.77	289.52	-0.10	-55.87
COCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004798552	0	34	-1.0	-55.86	308.16	-1.91	-57.77
COCCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004798553	0	28	-1.0	-56.64	277.42	0.30	-56.34
COCCCS(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004798554	0	40	-1.0	-50.05	330.80	-0.16	-50.21
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798555	0	37	-1.0	-50.89	318.31	1.92	-48.97
COCCCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004798556	0	27	-1.0	-50.66	267.28	-1.62	-52.28
COCCCS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004798557	0	38	-1.0	-48.57	312.71	-0.25	-48.82
COCCCS(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004798558	0	41	-1.0	-52.49	336.72	1.39	-51.10
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004798559	0	33	-1.0	-54.19	298.36	-2.74	-56.93
COCCCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004798560	0	37	-1.0	-48.89	318.11	2.03	-46.86
COCCCS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004798561	0	35	-1.0	-53.80	314.88	-0.10	-53.90
COCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004798562	0	33	-1.0	-50.36	305.43	-0.13	-50.49
COCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004798563	0	33	-1.0	-48.02	309.67	-0.07	-48.09
COCCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004798564	0	36	-1.0	-53.28	320.85	-1.10	-54.38
COCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004798565	0	40	-1.0	-46.89	320.40	1.97	-44.92
COCCCS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004798566	0	38	-1.0	-57.68	323.98	0.22	-57.46
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCCOC)O1	REAL250004798567	0	36	-1.0	-50.73	319.71	-2.00	-52.73
COCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004798568	0	34	-1.0	-52.26	307.81	-1.85	-54.11
COCCCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004798569	0	37	-1.0	-49.17	310.41	1.41	-47.76
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004798570	0	31	-1.0	-53.09	297.94	-0.28	-53.37
COCCCS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004798571	0	38	-1.0	-54.25	321.23	-1.48	-55.73
COCCCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004798572	0	35	-1.0	-47.30	305.47	1.20	-46.10
COCCCS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004798573	0	33	-1.0	-57.28	299.80	-3.07	-60.35
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798574	0	36	-1.0	-53.08	328.68	2.97	-50.11
COCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004798575	0	30	-1.0	-53.74	280.50	-2.49	-56.23
COCCCS(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004798576	0	40	-1.0	-49.75	341.27	3.17	-46.58
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004798577	0	33	-1.0	-47.94	308.96	0.05	-47.89
COCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004798578	0	34	-1.0	-49.72	309.36	0.82	-48.90
COCCCS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004798579	0	34	-1.0	-50.32	313.66	0.02	-50.30
COCCCS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004798580	0	31	-1.0	-53.20	280.25	0.83	-52.37
COCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004798581	0	36	-1.0	-50.64	319.96	0.73	-49.91
COCCCS(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004798582	0	40	-1.0	-52.62	331.83	-0.32	-52.94
COCCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004798583	0	32	-1.0	-48.78	283.64	-1.77	-50.55
COCCCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004798584	0	34	-1.0	-48.91	302.99	1.03	-47.88
CCC1=C(C(=O)[N-]S(=O)(=O)CCCOC)C=CN1C	REAL250004798585	0	38	-1.0	-59.29	326.99	1.99	-57.30
COCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004798586	0	37	-1.0	-51.09	307.47	1.37	-49.72
COCCCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004798587	0	31	-1.0	-51.96	300.80	-0.15	-52.11
COCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004798588	0	37	-1.0	-48.24	316.00	1.52	-46.72
COCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004798589	0	40	-1.0	-48.35	321.21	1.94	-46.41
COCCCS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004798590	0	37	-1.0	-54.03	328.85	1.76	-52.27
CCOC1CC(C(=O)[N-]S(=O)(=O)CCCOC)C1	REAL250004798591	0	38	-1.0	-49.40	325.44	0.16	-49.24
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004798592	0	37	-1.0	-50.79	326.32	1.47	-49.32
COCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004798593	0	38	-1.0	-49.03	320.36	-1.85	-50.88
COCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004798594	0	36	-1.0	-46.99	318.29	1.59	-45.40
COCCCS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004798595	0	41	-1.0	-52.04	343.45	1.87	-50.17
COCCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004798596	0	39	-1.0	-49.44	321.60	0.10	-49.34
COCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004798597	0	41	-1.0	-49.88	328.08	2.75	-47.13
COCCCS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004798598	0	41	-1.0	-52.93	332.85	2.47	-50.46
COCCCS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004798599	0	38	-1.0	-52.65	317.72	2.13	-50.52
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004798600	0	32	-1.0	-54.36	293.66	-1.08	-55.44
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004798601	0	36	-1.0	-54.71	301.57	-0.63	-55.34
COCCCS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004798602	0	42	-1.0	-48.55	347.06	2.53	-46.02
COCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004798603	0	38	-1.0	-49.71	311.16	-0.17	-49.88
COCCCS(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004798604	0	41	-1.0	-53.62	337.56	0.87	-52.75
COCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004798605	0	37	-1.0	-53.10	312.31	0.85	-52.25
COCCCS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004798606	0	37	-1.0	-49.78	310.36	1.55	-48.23
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004798607	0	34	-1.0	-48.59	317.22	0.32	-48.27
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798608	0	36	-1.0	-47.80	310.34	1.76	-46.04
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798609	0	40	-1.0	-52.86	329.19	0.92	-51.94
COCCCS(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004798610	0	43	-1.0	-51.67	343.52	2.42	-49.25
COCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004798611	0	34	-1.0	-59.87	303.42	-0.37	-60.24
COCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004798612	0	38	-1.0	-52.00	331.43	3.27	-48.73
COCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004798613	0	30	-1.0	-46.75	292.87	0.04	-46.71
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798614	0	45	-1.0	-49.02	358.19	3.51	-45.51
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798615	0	42	-1.0	-49.12	334.36	2.03	-47.09
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004798616	0	34	-1.0	-49.29	298.44	0.13	-49.16
COCCCS(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004798617	0	40	-1.0	-47.79	328.30	-0.08	-47.87
COCCCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004798618	0	37	-1.0	-53.38	310.44	1.48	-51.90
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCOC)=N1	REAL250004798619	0	36	-1.0	-56.86	319.25	0.84	-56.02
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004798620	0	36	-1.0	-57.60	315.63	0.58	-57.02
COCCCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004798621	0	34	-1.0	-47.94	304.57	1.15	-46.79
C=CCC1(C(=O)[N-]S(=O)(=O)CCCOC)CCCC1	REAL250004798622	0	41	-1.0	-50.36	333.31	3.09	-47.27
COCCCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004798623	0	35	-1.0	-54.87	317.96	-1.68	-56.55
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004798624	0	30	-1.0	-44.97	282.98	0.06	-44.91
COCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004798625	0	36	-1.0	-50.92	301.93	1.66	-49.26
CCCC1=C(C(=O)[N-]S(=O)(=O)CCCOC)C=CN1	REAL250004798626	0	38	-1.0	-58.21	328.61	1.15	-57.06
COCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004798627	0	40	-1.0	-51.11	336.35	1.02	-50.09
COCCCS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004798628	0	33	-1.0	-52.88	305.80	1.26	-51.62
COCCCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004798629	0	38	-1.0	-50.25	312.80	2.11	-48.14
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004798630	0	34	-1.0	-50.36	302.32	1.97	-48.39
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004798631	0	34	-1.0	-61.85	306.76	0.95	-60.90
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004798632	0	31	-1.0	-49.95	284.63	0.56	-49.39
COCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004798633	0	38	-1.0	-46.50	321.96	-0.55	-47.05
COCCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004798634	0	37	-1.0	-48.36	320.45	0.31	-48.05
COCCCS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004798635	0	40	-1.0	-48.94	315.36	1.79	-47.15
COCCCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004798636	0	37	-1.0	-50.50	312.04	1.55	-48.95
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004798637	0	31	-1.0	-48.98	294.07	0.89	-48.09
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004798638	0	31	-1.0	-55.15	278.41	0.48	-54.67
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798639	0	37	-1.0	-49.11	309.11	1.03	-48.08
COCCCS(=O)(=O)[N-]C(=O)C1=CON=C1COC	REAL250004798640	0	34	-1.0	-50.77	311.27	-1.72	-52.49
COCCCS(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004798641	0	41	-1.0	-50.53	335.14	2.53	-48.00
COCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004798642	0	38	-1.0	-50.60	319.09	2.05	-48.55
COCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004798643	0	34	-1.0	-57.13	306.71	-1.25	-58.38
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCCOC)=N1	REAL250004798644	0	34	-1.0	-60.01	306.30	-0.16	-60.17
COCCCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004798645	0	38	-1.0	-51.40	322.41	2.19	-49.21
COCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004798646	0	33	-1.0	-48.37	290.28	-0.13	-48.50
COCCCS(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004798647	0	38	-1.0	-49.33	327.20	-0.01	-49.34
COCCCS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004798648	0	34	-1.0	-58.67	305.55	-0.34	-59.01
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCCOC)N=N1	REAL250004798649	0	34	-1.0	-53.14	314.86	-1.07	-54.21
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004798650	0	43	-1.0	-51.23	353.41	2.86	-48.37
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004798651	0	38	-1.0	-55.11	330.33	3.41	-51.70
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004798652	0	32	-1.0	-50.43	296.54	-0.31	-50.74
COCCCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004798653	0	34	-1.0	-49.23	307.35	0.98	-48.25
COCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004798654	0	37	-1.0	-50.76	323.29	1.34	-49.42
COCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004798655	0	37	-1.0	-54.32	324.91	2.40	-51.92
COCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004798656	0	37	-1.0	-52.07	323.25	1.34	-50.73
COCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004798657	0	35	-1.0	-52.88	310.59	1.50	-51.38
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004798658	0	40	-1.0	-50.24	326.50	2.07	-48.17
COCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004798659	0	38	-1.0	-58.47	327.21	0.96	-57.51
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004798660	0	38	-1.0	-51.58	324.29	2.47	-49.11
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004798661	0	39	-1.0	-51.06	316.79	2.18	-48.88
COCCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004798662	0	37	-1.0	-44.63	321.08	1.81	-42.82
CCN1C=CC(CC(=O)[N-]S(=O)(=O)CCCOC)=N1	REAL250004798663	0	37	-1.0	-59.02	327.08	0.53	-58.49
COCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004798664	0	33	-1.0	-52.27	290.28	-1.08	-53.35
COCCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004798665	0	41	-1.0	-52.06	339.84	2.97	-49.09
COCCCS(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004798666	0	38	-1.0	-48.69	336.55	2.05	-46.64
COCCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004798667	0	40	-1.0	-51.04	327.09	1.82	-49.22
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004798668	0	34	-1.0	-57.45	314.16	-1.02	-58.47
COCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004798669	0	35	-1.0	-45.63	315.77	1.75	-43.88
COCCCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004798670	0	35	-1.0	-49.86	295.99	1.46	-48.40
COCCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004798671	0	35	-1.0	-50.24	313.01	1.24	-49.00
COCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004798672	0	31	-1.0	-51.70	291.26	-0.09	-51.79
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004798673	0	40	-1.0	-54.57	337.96	2.99	-51.58
COCCCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004798674	0	38	-1.0	-50.49	312.75	2.03	-48.46
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004798675	0	34	-1.0	-53.82	309.11	2.14	-51.68
COCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004798676	0	39	-1.0	-51.41	324.13	-0.69	-52.10
COCCCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004798677	0	34	-1.0	-49.85	308.66	1.39	-48.46
COCCCOCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798678	0	41	-1.0	-47.46	354.20	-1.17	-48.63
COCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004798679	0	34	-1.0	-51.83	304.81	0.68	-51.15
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004798680	0	35	-1.0	-57.40	308.93	0.72	-56.68
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798681	0	39	-1.0	-48.16	330.46	1.73	-46.43
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004798682	0	34	-1.0	-46.00	302.87	-1.65	-47.65
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004798683	0	38	-1.0	-53.40	330.33	3.42	-49.98
COCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004798684	0	41	-1.0	-53.21	332.30	1.92	-51.29
COCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004798685	0	37	-1.0	-48.87	323.65	1.39	-47.48
COCCCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004798686	0	37	-1.0	-51.42	306.95	1.14	-50.28
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798687	0	38	-1.0	-54.61	313.95	1.04	-53.57
COCCCS(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004798688	0	41	-1.0	-49.81	333.52	0.52	-49.29
COCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004798689	0	34	-1.0	-53.67	310.33	-0.95	-54.62
COCCCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004798690	0	31	-1.0	-57.30	291.09	-0.56	-57.86
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004798691	0	41	-1.0	-50.44	334.84	2.34	-48.10
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004798692	0	41	-1.0	-49.66	344.88	0.77	-48.89
COCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004798693	0	30	-1.0	-60.16	281.53	-0.51	-60.67
COCCCS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004798694	0	31	-1.0	-53.88	282.74	-0.13	-54.01
COCCCS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004798695	0	35	-1.0	-50.23	306.95	-1.67	-51.90
COCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004798696	0	37	-1.0	-48.01	322.34	1.36	-46.65
COCCCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004798697	0	32	-1.0	-47.24	297.90	-0.57	-47.81
CCCC(OCC)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798698	0	40	-1.0	-51.57	340.94	1.44	-50.13
COCCCS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004798699	0	35	-1.0	-49.51	303.61	-0.81	-50.32
CCOC(C(=O)[N-]S(=O)(=O)CCCOC)C1CC1	REAL250004798700	0	38	-1.0	-53.15	327.62	1.68	-51.47
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004798701	0	32	-1.0	-51.95	303.70	1.49	-50.46
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004798702	0	40	-1.0	-55.07	341.32	3.22	-51.85
COCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004798703	0	35	-1.0	-52.88	315.18	0.54	-52.34
COCCCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004798704	0	30	-1.0	-53.98	287.00	-0.93	-54.91
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004798705	0	30	-1.0	-48.93	275.94	-4.48	-53.41
COCCCS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004798706	0	41	-1.0	-50.91	337.08	2.76	-48.15
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798707	0	37	-1.0	-49.76	323.37	1.09	-48.67
COCCCS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004798708	0	34	-1.0	-49.64	305.43	1.48	-48.16
COCCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004798708	1	35	0.0	-45.67	308.85	1.99	-43.68
COCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004798709	0	31	-1.0	-47.78	295.09	-0.03	-47.81
COCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004798710	0	40	-1.0	-51.21	346.33	3.22	-47.99
CCCCC(C(=O)[N-]S(=O)(=O)CCCOC)C(C)C	REAL250004798711	0	45	-1.0	-49.40	356.32	3.37	-46.03
COCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004798712	0	38	-1.0	-51.61	322.55	1.10	-50.51
COCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004798713	0	33	-1.0	-49.99	289.55	-0.94	-50.93
COCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004798714	0	35	-1.0	-50.37	297.77	1.53	-48.84
COCCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004798715	0	41	-1.0	-50.12	337.05	2.76	-47.36
COCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004798716	0	31	-1.0	-58.41	300.11	-0.52	-58.93
COCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004798717	0	28	-1.0	-52.14	286.04	0.74	-51.40
COCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004798718	0	35	-1.0	-50.80	302.16	1.56	-49.24
COCCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004798719	0	36	-1.0	-54.42	321.70	-0.82	-55.24
COCCCS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004798720	0	34	-1.0	-53.10	305.49	-0.19	-53.29
COCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004798721	0	28	-1.0	-52.70	286.02	0.68	-52.02
CCC(CC(=O)[N-]S(=O)(=O)CCCOC)C(C)(C)C	REAL250004798722	0	45	-1.0	-48.60	345.36	2.24	-46.36
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004798723	0	31	-1.0	-51.20	298.17	0.31	-50.89
COCCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004798724	0	30	-1.0	-50.33	285.99	-3.24	-53.57
COCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004798725	0	33	-1.0	-52.90	302.34	0.37	-52.53
CCOC(C(=O)[N-]S(=O)(=O)CCCOC)C(C)C	REAL250004798726	0	40	-1.0	-52.35	333.17	1.63	-50.72
COCCCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004798727	0	40	-1.0	-47.39	334.16	-1.04	-48.43
COCCCS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004798728	0	37	-1.0	-46.24	309.29	-1.43	-47.67
COCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004798729	0	30	-1.0	-47.83	277.62	-0.76	-48.59
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798730	0	33	-1.0	-48.18	299.10	-0.03	-48.21
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004798731	0	35	-1.0	-50.45	315.88	1.52	-48.93
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004798732	0	36	-1.0	-67.17	317.58	-2.98	-70.15
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798733	0	37	-1.0	-46.97	316.10	-1.94	-48.91
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004798734	0	31	-1.0	-54.82	282.00	0.16	-54.66
COCCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004798735	0	33	-1.0	-49.02	295.66	-1.83	-50.85
COCCCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004798736	0	34	-1.0	-61.33	306.80	1.65	-59.68
COCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004798737	0	36	-1.0	-48.84	318.97	0.56	-48.28
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004798738	0	34	-1.0	-52.54	311.04	1.67	-50.87
COCCCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004798739	0	38	-1.0	-53.00	313.09	2.03	-50.97
COCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004798740	0	34	-1.0	-54.30	299.46	1.21	-53.09
COCCCS(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004798741	0	41	-1.0	-52.32	332.91	0.94	-51.38
COCCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004798742	0	39	-1.0	-51.11	320.53	0.02	-51.09
COCCCS(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004798743	0	32	-1.0	-53.38	308.33	0.44	-52.94
COCCCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004798744	0	31	-1.0	-53.99	298.92	0.33	-53.66
COCCCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004798745	0	38	-1.0	-51.56	322.26	2.35	-49.21
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004798746	0	38	-1.0	-64.73	325.18	-0.33	-65.06
COCCCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004798747	0	35	-1.0	-48.06	301.73	-0.96	-49.02
COCCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004798748	0	38	-1.0	-51.22	316.01	2.41	-48.81
COCCCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004798749	0	38	-1.0	-51.91	317.14	1.98	-49.93
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004798750	0	41	-1.0	-53.56	324.49	2.07	-51.49
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798751	0	37	-1.0	-46.64	315.22	0.66	-45.98
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004798752	0	29	-1.0	-54.02	272.01	-1.68	-55.70
COCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004798753	0	34	-1.0	-62.41	304.48	-0.18	-62.59
COCCCS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004798754	0	38	-1.0	-48.02	315.72	-0.35	-48.37
COCCCS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004798755	0	39	-1.0	-50.59	307.11	1.82	-48.77
CCN1C=C(C(=O)[N-]S(=O)(=O)CCCOC)C(C)=N1	REAL250004798756	0	37	-1.0	-54.14	325.19	0.45	-53.69
COCCCS(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004798757	0	45	-1.0	-49.89	337.86	2.02	-47.87
COCC=CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798758	0	32	-1.0	-52.18	290.44	-1.43	-53.61
CCC1(C(=O)[N-]S(=O)(=O)CCCOC)CCNC1=O	REAL250004798759	0	38	-1.0	-49.94	314.48	-1.68	-51.62
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004798760	0	33	-1.0	-56.87	302.14	0.12	-56.75
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004798761	0	33	-1.0	-44.80	298.77	0.10	-44.70
COCCCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004798762	0	29	-1.0	-46.96	284.68	-0.25	-47.21
COCCCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004798763	0	31	-1.0	-50.66	298.12	-0.85	-51.51
CCOCCCCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798764	0	43	-1.0	-50.48	363.52	1.28	-49.20
COCCCS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004798765	0	30	-1.0	-54.78	276.86	-0.89	-55.67
COCCCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004798766	0	33	-1.0	-47.66	302.67	2.44	-45.22
COCCCS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004798767	0	38	-1.0	-51.70	323.12	2.40	-49.30
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCCOC)=C1C	REAL250004798768	0	37	-1.0	-52.96	322.88	0.33	-52.63
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004798769	0	34	-1.0	-55.55	307.11	-0.55	-56.10
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004798770	0	39	-1.0	-55.92	319.21	0.90	-55.02
COCCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004798771	0	29	-1.0	-53.04	274.81	-3.10	-56.14
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004798772	0	34	-1.0	-53.02	311.50	-1.23	-54.25
COCCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004798773	0	33	-1.0	-52.18	300.93	-2.50	-54.68
COCCCS(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004798774	0	38	-1.0	-64.68	322.89	0.76	-63.92
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798775	0	43	-1.0	-52.69	339.83	2.45	-50.24
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004798776	0	31	-1.0	-53.39	285.45	-0.09	-53.48
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004798777	0	34	-1.0	-54.58	306.22	1.39	-53.19
COCCCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004798778	0	35	-1.0	-63.68	302.50	-1.60	-65.28
COCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004798779	0	34	-1.0	-51.16	299.43	-3.29	-54.45
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004798780	0	31	-1.0	-51.33	280.26	-0.76	-52.09
COCCCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004798781	0	33	-1.0	-60.11	302.25	-0.29	-60.40
CCCC(CC)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798782	0	39	-1.0	-49.40	321.10	1.68	-47.72
COCCCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004798783	0	36	-1.0	-52.77	318.96	2.66	-50.11
COCCCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004798784	0	38	-1.0	-49.66	311.69	1.96	-47.70
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCCOC)=C1C	REAL250004798785	0	38	-1.0	-58.43	327.11	2.16	-56.27
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004798786	0	34	-1.0	-51.73	300.23	0.88	-50.85
COCCCS(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004798787	0	41	-1.0	-48.99	335.29	1.78	-47.21
COCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004798788	0	35	-1.0	-48.19	304.66	-2.58	-50.77
COCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004798789	0	38	-1.0	-49.52	328.01	2.72	-46.80
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798790	0	37	-1.0	-46.55	305.36	1.11	-45.44
COCCCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004798791	0	32	-1.0	-52.59	288.45	-0.08	-52.67
COCCCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004798792	0	35	-1.0	-53.73	300.31	0.00	-53.73
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004798793	0	39	-1.0	-49.65	328.41	0.77	-48.88
COCCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004798794	0	41	-1.0	-54.32	340.25	1.02	-53.30
COCCCS(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004798795	0	38	-1.0	-51.16	319.42	-0.59	-51.75
C=C1CCC(C(=O)[N-]S(=O)(=O)CCCOC)CC1	REAL250004798796	0	38	-1.0	-49.67	318.04	1.90	-47.77
COCCCS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004798797	0	41	-1.0	-49.59	324.10	2.30	-47.29
COCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004798798	0	35	-1.0	-50.98	311.45	1.12	-49.86
COCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004798799	0	33	-1.0	-45.28	298.93	0.09	-45.19
COCCCS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004798800	0	38	-1.0	-50.66	311.86	0.62	-50.04
COCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004798801	0	38	-1.0	-51.28	313.70	2.15	-49.13
COCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004798802	0	34	-1.0	-57.47	308.97	0.37	-57.10
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798803	0	39	-1.0	-50.74	326.18	0.29	-50.45
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004798804	0	38	-1.0	-61.78	323.31	-2.56	-64.34
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004798805	0	38	-1.0	-50.73	315.80	1.79	-48.94
C#CCSCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798806	0	30	-1.0	-51.33	293.80	0.77	-50.56
COCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004798807	0	29	-1.0	-59.85	272.60	-1.39	-61.24
COCCCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004798808	0	34	-1.0	-47.95	291.93	0.46	-47.49
COCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004798809	0	35	-1.0	-61.02	317.50	-2.61	-63.63
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798810	0	38	-1.0	-47.68	325.50	0.26	-47.42
COCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004798811	0	35	-1.0	-51.44	312.77	-0.04	-51.48
COCCCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004798812	0	30	-1.0	-48.24	278.50	-0.69	-48.93
COCCCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004798813	0	32	-1.0	-46.42	294.44	-0.93	-47.35
COCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004798814	0	35	-1.0	-52.93	299.48	1.50	-51.43
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004798815	0	35	-1.0	-59.97	317.99	1.86	-58.11
COCCCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004798816	0	38	-1.0	-49.66	315.50	2.05	-47.61
COCCCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004798817	0	37	-1.0	-56.49	316.21	1.56	-54.93
COCCCS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004798818	0	41	-1.0	-50.04	328.83	2.71	-47.33
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004798819	0	35	-1.0	-49.16	317.96	2.32	-46.84
COCCCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004798820	0	35	-1.0	-50.87	298.90	1.23	-49.64
CCCCC1(C(=O)[N-]S(=O)(=O)CCCOC)CC1	REAL250004798821	0	40	-1.0	-52.69	339.40	2.44	-50.25
COCCCS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004798822	0	33	-1.0	-56.93	299.67	0.09	-56.84
COCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004798823	0	45	-1.0	-45.50	334.43	2.58	-42.92
COCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004798824	0	33	-1.0	-50.59	300.44	0.09	-50.50
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798825	0	37	-1.0	-47.60	315.05	1.48	-46.12
COCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004798826	0	34	-1.0	-59.50	309.02	2.66	-56.84
COCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004798827	0	33	-1.0	-54.59	305.47	-0.20	-54.79
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004798828	0	36	-1.0	-62.41	316.07	2.02	-60.39
COCCCS(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004798829	0	36	-1.0	-51.11	321.82	0.82	-50.29
COCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004798830	0	43	0.0	-41.18	338.10	1.71	-39.47
COCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004798830	1	43	0.0	-40.00	337.16	1.66	-38.34
COCCCS(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004798830	1	42	-1.0	-52.41	337.03	-0.33	-52.74
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798831	0	38	-1.0	-49.09	319.77	-0.18	-49.27
COCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004798832	0	40	-1.0	-51.47	337.54	2.95	-48.52
COCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004798833	0	33	-1.0	-50.25	304.30	-2.32	-52.57
COCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004798834	0	33	-1.0	-52.28	304.14	-4.09	-56.37
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004798835	0	33	-1.0	-45.89	303.19	-2.43	-48.32
COCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004798836	0	36	-1.0	-45.37	306.67	0.88	-44.49
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004798837	0	35	-1.0	-50.16	303.06	-1.10	-51.26
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004798838	0	28	-1.0	-46.86	269.99	-0.67	-47.53
COCCCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004798839	0	37	-1.0	-52.76	310.89	1.53	-51.23
COCCCS(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004798840	0	43	-1.0	-52.48	337.70	2.01	-50.47
COCCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004798841	0	36	-1.0	-55.55	314.47	0.68	-54.87
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004798842	0	35	-1.0	-50.07	298.66	1.21	-48.86
COCCCS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004798843	0	38	-1.0	-51.03	311.14	-0.82	-51.85
COCCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004798844	0	33	-1.0	-58.66	302.20	-0.28	-58.94
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004798845	0	36	-1.0	-57.35	315.70	0.62	-56.73
COCCCS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004798846	0	41	-1.0	-48.41	326.41	0.18	-48.23
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CCCOC)C=N1	REAL250004798847	0	35	-1.0	-52.11	319.87	0.43	-51.68
COCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004798848	0	43	-1.0	-51.41	339.86	2.37	-49.04
COCCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004798849	0	33	-1.0	-62.00	299.55	-1.55	-63.55
COCCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004798850	0	36	-1.0	-47.39	321.84	0.87	-46.52
COCCCS(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004798851	0	43	-1.0	-51.11	346.43	2.55	-48.56
COCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004798852	0	45	-1.0	-49.69	352.18	3.08	-46.61
COCCCS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004798853	0	32	-1.0	-41.57	289.79	-1.47	-43.04
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798854	0	34	-1.0	-49.68	303.12	-2.77	-52.45
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCCOC)CCC1	REAL250004798855	0	38	-1.0	-47.21	321.64	1.88	-45.33
COCCCS(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004798856	0	41	-1.0	-53.32	337.11	1.59	-51.73
COCCCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004798857	0	37	-1.0	-47.36	326.44	1.93	-45.43
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004798858	0	33	-1.0	-53.82	303.75	0.00	-53.82
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004798859	0	36	-1.0	-50.59	305.38	-0.25	-50.84
COCCCS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004798860	0	40	-1.0	-49.09	336.63	2.39	-46.70
COCCCS(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004798861	0	41	-1.0	-50.60	331.47	0.20	-50.40
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004798862	0	41	-1.0	-52.10	335.10	2.76	-49.34
COCCCS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004798863	0	38	-1.0	-55.30	318.79	0.08	-55.22
COCCCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004798864	0	38	-1.0	-50.37	308.06	1.89	-48.48
COCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004798865	0	37	-1.0	-55.55	325.06	0.85	-54.70
CCC1=NC(C(=O)[N-]S(=O)(=O)CCCOC)=CS1	REAL250004798866	0	33	-1.0	-55.65	310.27	-0.39	-56.04
COCCCS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004798867	0	41	-1.0	-50.03	329.08	2.72	-47.31
COCCCS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004798868	0	41	-1.0	-48.75	329.46	2.56	-46.19
COCCCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004798869	0	36	-1.0	-51.84	304.02	-0.16	-52.00
COCCCS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004798870	0	41	-1.0	-53.15	332.78	2.47	-50.68
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004798871	0	34	-1.0	-51.76	308.32	0.65	-51.11
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004798872	0	35	-1.0	-53.86	316.96	1.64	-52.22
COCCCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004798873	0	37	-1.0	-49.02	312.96	1.61	-47.41
COCCCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004798874	0	31	-1.0	-54.01	274.68	0.29	-53.72
COCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004798875	0	39	-1.0	-53.36	319.07	2.55	-50.81
COCCCS(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004798876	0	41	-1.0	-51.27	331.51	2.53	-48.74
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798877	0	40	-1.0	-52.62	336.89	3.41	-49.21
COCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004798878	0	34	-1.0	-69.57	306.00	0.82	-68.75
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004798879	0	35	-1.0	-52.42	313.45	2.41	-50.01
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004798880	0	41	-1.0	-50.53	324.05	2.46	-48.07
COCCCS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004798881	0	33	-1.0	-49.16	299.64	-0.13	-49.29
COCCCS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004798882	0	35	-1.0	-53.00	304.16	0.41	-52.59
COCCCS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004798883	0	41	-1.0	-49.81	331.09	2.75	-47.06
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004798884	0	30	-1.0	-47.83	288.88	-0.54	-48.37
COCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004798885	0	34	-1.0	-67.28	307.66	2.43	-64.85
CCOCCOCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798886	0	41	-1.0	-48.97	354.51	-0.82	-49.79
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004798887	0	31	-1.0	-51.26	281.98	0.51	-50.75
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004798888	0	39	-1.0	-54.86	332.08	0.68	-54.18
COCCCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004798889	0	33	-1.0	-44.71	288.93	0.21	-44.50
COCCCS(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004798890	0	38	-1.0	-55.34	319.04	-2.22	-57.56
COCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004798891	0	34	-1.0	-49.28	315.38	1.68	-47.60
COCCCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004798892	0	33	-1.0	-52.97	289.57	0.06	-52.91
COCCCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004798893	0	34	-1.0	-51.81	297.94	1.07	-50.74
COCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004798894	0	35	-1.0	-45.63	315.77	1.75	-43.88
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004798895	0	38	-1.0	-54.62	324.92	3.32	-51.30
COCCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004798896	0	31	-1.0	-50.80	301.08	-0.23	-51.03
COCCCS(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004798897	0	32	-1.0	-59.35	302.21	0.55	-58.80
COCCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004798898	0	35	-1.0	-49.38	312.24	1.76	-47.62
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798899	0	37	-1.0	-48.82	320.95	1.70	-47.12
COCCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004798900	0	37	-1.0	-49.84	321.53	-0.80	-50.64
COCCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004798901	0	32	-1.0	-51.01	294.10	0.09	-50.92
COCCCS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004798902	0	31	-1.0	-52.00	297.65	-0.41	-52.41
COCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004798903	0	41	-1.0	-47.48	331.80	0.32	-47.16
CCC(C(=O)[N-]S(=O)(=O)CCCOC)C(C)C	REAL250004798904	0	39	-1.0	-47.95	313.91	2.04	-45.91
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798905	0	38	-1.0	-53.19	328.84	3.21	-49.98
COCCCS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004798906	0	32	-1.0	-51.82	304.99	-0.21	-52.03
COCCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004798907	0	37	-1.0	-50.55	311.19	1.41	-49.14
COCCCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004798908	0	33	-1.0	-47.64	299.89	0.10	-47.54
COCCCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004798909	0	36	-1.0	-51.66	307.33	-0.17	-51.83
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004798910	0	37	-1.0	-50.83	326.47	1.51	-49.32
CCC1=C(C(=O)[N-]S(=O)(=O)CCCOC)C=C(C)O1	REAL250004798911	0	37	-1.0	-53.19	325.27	1.58	-51.61
CCC1=CC(C(=O)[N-]S(=O)(=O)CCCOC)=C(C)O1	REAL250004798912	0	37	-1.0	-52.48	325.27	1.59	-50.89
COCCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004798913	0	35	-1.0	-47.13	299.35	-0.88	-48.01
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798914	0	45	-1.0	-48.88	355.96	2.66	-46.22
CCC1=C(C(=O)[N-]S(=O)(=O)CCCOC)OC=N1	REAL250004798915	0	33	-1.0	-50.54	297.73	-2.77	-53.31
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004798916	0	30	-1.0	-54.68	283.89	-1.11	-55.79
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004798917	0	40	-1.0	-51.40	325.90	1.63	-49.77
COCCCS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004798918	0	37	-1.0	-48.43	323.87	1.18	-47.25
COCCCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004798919	0	31	-1.0	-46.36	276.31	0.29	-46.07
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004798920	0	36	-1.0	-51.05	319.51	0.77	-50.28
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004798921	0	37	-1.0	-50.78	305.44	1.07	-49.71
COCCCS(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004798922	0	39	-1.0	-54.09	331.70	-1.57	-55.66
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798923	0	35	-1.0	-59.10	308.25	0.54	-58.56
C#CC1(C(=O)[N-]S(=O)(=O)CCCOC)CCCC1	REAL250004798924	0	36	-1.0	-51.77	311.69	1.72	-50.05
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004798925	0	35	-1.0	-62.46	305.34	0.86	-61.60
COCCCS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004798926	0	34	-1.0	-44.95	303.83	-0.30	-45.25
COCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004798927	0	41	-1.0	-52.74	326.11	2.25	-50.49
COCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004798928	0	33	-1.0	-50.19	303.17	1.72	-48.47
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004798929	0	39	-1.0	-50.85	313.56	-0.07	-50.92
CCC(CCOC)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798930	0	40	-1.0	-49.91	333.27	-0.04	-49.95
COCCCS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004798931	0	34	-1.0	-50.38	303.78	-0.59	-50.97
COCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004798932	0	34	-1.0	-46.60	308.47	0.45	-46.15
CCC1=C(C(=O)[N-]S(=O)(=O)CCCOC)N=CS1	REAL250004798933	0	33	-1.0	-55.15	305.37	-0.35	-55.50
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004798934	0	33	-1.0	-50.70	288.16	-0.45	-51.15
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CCCOC)=N1	REAL250004798935	0	37	-1.0	-59.58	327.79	0.59	-58.99
COCCCS(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004798936	0	33	-1.0	-43.69	298.14	0.58	-43.11
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798937	0	35	-1.0	-55.38	306.17	2.13	-53.25
COCCCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004798938	0	37	-1.0	-53.62	317.70	1.44	-52.18
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004798939	0	35	-1.0	-44.79	308.48	1.64	-43.15
COCCCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004798940	0	31	-1.0	-49.28	281.18	-4.25	-53.53
COCCCS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004798941	0	37	-1.0	-49.14	310.73	-5.16	-54.30
COCCCS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004798942	0	35	-1.0	-50.29	306.31	-2.58	-52.87
COCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004798943	0	36	-1.0	-47.04	321.12	1.87	-45.17
COCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004798944	0	39	-1.0	-50.30	325.45	0.03	-50.27
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004798945	0	37	-1.0	-57.97	322.51	1.28	-56.69
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)CCCOC)C1	REAL250004798946	0	43	-1.0	-50.87	343.73	2.45	-48.42
COCCCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004798947	0	29	-1.0	-50.73	273.83	-1.92	-52.65
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004798948	0	41	-1.0	-51.52	331.70	2.49	-49.03
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004798949	0	37	-1.0	-57.53	326.77	1.44	-56.09
COCCCS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004798950	0	37	-1.0	-48.88	317.21	1.69	-47.19
COCCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004798951	0	34	-1.0	-56.38	303.77	-0.08	-56.46
COCCCS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004798952	0	36	-1.0	-50.77	322.01	0.65	-50.12
COCCCS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004798953	0	34	-1.0	-57.38	312.88	-0.03	-57.41
COCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004798954	0	36	-1.0	-45.99	308.61	0.39	-45.60
CCCC(CC)CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798955	0	42	-1.0	-49.32	339.49	2.28	-47.04
COCCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004798956	0	32	-1.0	-49.57	299.49	1.32	-48.25
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004798957	0	36	-1.0	-44.97	327.76	-2.48	-47.45
COCCCS(=O)(=O)[N-]C(=O)C1=C(COC)C=CO1	REAL250004798958	0	35	-1.0	-51.84	315.80	-0.97	-52.81
COCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004798959	0	34	-1.0	-51.47	305.67	-1.21	-52.68
COCCCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004798960	0	33	-1.0	-49.55	295.21	-3.75	-53.30
COCCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004798961	0	37	-1.0	-51.35	326.22	-0.02	-51.37
COCCCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004798962	0	39	-1.0	-51.20	331.05	-0.58	-51.78
COCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004798963	0	31	-1.0	-51.94	291.46	-1.08	-53.02
COCCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004798964	0	34	-1.0	-47.86	300.56	0.94	-46.92
COCCCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004798965	0	34	-1.0	-48.14	303.38	1.29	-46.85
COCCCS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004798966	0	29	-1.0	-52.71	289.40	-0.90	-53.61
COCCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004798967	0	30	-1.0	-48.85	275.89	-4.47	-53.32
COCCCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004798968	0	30	-1.0	-48.90	275.94	-4.48	-53.38
CCC(CC(=O)[N-]S(=O)(=O)CCCOC)C1CC1	REAL250004798969	0	40	-1.0	-48.41	329.20	2.28	-46.13
COCCCS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004798970	0	35	-1.0	-52.68	304.86	1.82	-50.86
COCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004798971	0	36	-1.0	-51.21	316.26	-2.74	-53.95
COCCCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004798972	0	35	-1.0	-46.99	309.40	-0.27	-47.26
COCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004798973	0	35	-1.0	-51.81	313.94	-1.94	-53.75
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004798974	0	33	-1.0	-51.05	305.80	0.72	-50.33
COCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004798975	0	33	-1.0	-47.60	301.52	-2.91	-50.51
COCCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004798976	0	40	-1.0	-48.25	335.39	2.33	-45.92
COCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004798977	0	39	-1.0	-53.84	326.14	0.24	-53.60
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004798978	0	38	-1.0	-51.20	325.91	2.95	-48.25
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004798979	0	34	-1.0	-56.48	293.70	0.79	-55.69
COCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004798980	0	40	-1.0	-51.76	326.47	1.94	-49.82
CCC1=C(C(=O)[N-]S(=O)(=O)CCCOC)C(C)=CO1	REAL250004798981	0	37	-1.0	-55.44	328.90	1.43	-54.01
COCCCS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004798982	0	41	-1.0	-53.78	327.06	2.38	-51.40
COCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CCOC	REAL250004798983	0	43	-1.0	-46.55	344.59	0.27	-46.28
CCSC(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004798984	0	34	-1.0	-51.33	306.48	0.81	-50.52
COCCCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004798985	0	36	-1.0	-53.10	308.51	-1.19	-54.29
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CCCOC)C1	REAL250004798986	0	40	-1.0	-50.79	327.73	1.94	-48.85
COCCCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004798987	0	33	-1.0	-46.58	292.68	0.47	-46.11
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004798988	0	36	-1.0	-49.29	314.09	0.76	-48.53
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004798989	0	37	-1.0	-52.80	321.66	1.40	-51.40
COCCCS(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004798990	0	41	-1.0	-54.36	335.17	0.82	-53.54
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004798991	0	35	-1.0	-51.79	315.49	-0.22	-52.01
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004798992	0	30	-1.0	-46.20	284.28	-0.31	-46.51
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004798993	0	33	-1.0	-52.43	305.67	-0.94	-53.37
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004798994	0	30	-1.0	-41.99	288.83	-0.48	-42.47
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004798995	0	38	-1.0	-51.98	323.26	3.22	-48.76
COCCCS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004798996	0	32	-1.0	-66.65	305.73	-0.43	-67.08
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004798997	0	36	-1.0	-57.12	316.97	1.17	-55.95
COCCCS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004798998	0	39	-1.0	-48.67	320.52	0.11	-48.56
CCN1C=NC(C(=O)[N-]S(=O)(=O)CCCOC)=N1	REAL250004798999	0	33	-1.0	-62.98	301.30	0.46	-62.52
COCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004799000	0	32	-1.0	-49.63	301.22	0.07	-49.56
COCCCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004799001	0	36	-1.0	-47.90	308.42	0.98	-46.92
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004799002	0	31	-1.0	-46.88	294.83	0.77	-46.11
COCCCS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004799003	0	40	-1.0	-50.10	330.14	2.27	-47.83
COCCCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004799004	0	40	-1.0	-48.97	334.73	2.55	-46.42
COCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004799005	0	40	0.0	-42.39	318.41	1.42	-40.97
COCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004799005	1	40	0.0	-54.56	324.63	1.24	-53.32
COCCCS(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004799006	0	37	-1.0	-45.40	322.21	1.98	-43.42
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004799007	0	33	-1.0	-51.84	303.45	-1.41	-53.25
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004799008	0	40	-1.0	-46.85	325.85	1.81	-45.04
CCC(CC(=O)[N-]S(=O)(=O)CCCOC)OC	REAL250004799009	0	37	-1.0	-50.02	312.20	0.10	-49.92
CCC(CC(=O)[N-]S(=O)(=O)CCCOC)C1CCC1	REAL250004799010	0	43	-1.0	-49.44	343.34	2.75	-46.69
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004799011	0	37	-1.0	-51.67	326.16	1.15	-50.52
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004799012	0	37	-1.0	-50.43	326.31	1.20	-49.23
COCCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004799013	0	41	-1.0	-51.27	323.20	2.25	-49.02
COCCCS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004799014	0	36	-1.0	-44.02	309.06	0.34	-43.68
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004799015	0	37	-1.0	-51.27	315.87	1.69	-49.58
CCCC1=C(C(=O)[N-]S(=O)(=O)CCCOC)OC=N1	REAL250004799016	0	36	-1.0	-50.98	319.22	-1.99	-52.97
COCCCS(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004799017	0	36	-1.0	-56.17	314.62	0.64	-55.53
COCCCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004799018	0	34	-1.0	-60.19	304.92	-0.48	-60.67
COCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004799019	0	36	-1.0	-48.82	309.45	-0.64	-49.46
COCCCS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004799020	0	39	-1.0	-53.78	315.71	0.04	-53.74
COCCCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004799021	0	33	-1.0	-52.48	287.63	-1.13	-53.61
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004799022	0	35	-1.0	-49.74	297.49	1.35	-48.39
COCCCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004799023	0	33	-1.0	-49.57	294.15	0.06	-49.51
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004799024	0	33	-1.0	-59.03	301.21	-0.03	-59.06
C#CCC1(C(=O)[N-]S(=O)(=O)CCCOC)CCCC1	REAL250004799025	0	39	-1.0	-52.56	327.98	2.95	-49.61
COCCCS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004799026	0	34	-1.0	-46.62	307.19	1.99	-44.63
COCCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004799027	0	37	-1.0	-54.85	328.46	1.44	-53.41
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004799028	0	34	-1.0	-52.20	309.65	1.55	-50.65
COCCCS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004799029	0	40	-1.0	-50.58	331.99	2.16	-48.42
COCCCS(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004799030	0	33	-1.0	-45.48	301.64	-2.63	-48.11
COCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004799031	0	33	-1.0	-62.36	303.08	-0.47	-62.83
COCCCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004799032	0	32	-1.0	-48.13	293.15	-0.09	-48.22
COCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004799033	0	34	-1.0	-42.59	300.97	0.32	-42.27
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004799034	0	35	-1.0	-52.42	313.45	2.41	-50.01
COCCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004799035	0	37	-1.0	-49.32	322.51	1.20	-48.12
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004799036	0	34	-1.0	-44.73	313.32	0.43	-44.30
COCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004799037	0	36	-1.0	-53.41	320.42	2.98	-50.43
COCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004799038	0	36	-1.0	-52.48	309.41	-0.60	-53.08
COCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004799039	0	39	-1.0	-51.64	326.39	0.97	-50.67
COCCCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004799040	0	34	-1.0	-46.94	297.73	0.89	-46.05
CCSCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004799041	0	31	-1.0	-50.20	288.03	0.24	-49.96
COCCCS(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004799042	0	33	-1.0	-64.85	299.29	0.15	-64.70
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004799043	0	43	-1.0	-49.66	351.41	2.75	-46.91
COCCCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004799044	0	35	-1.0	-54.23	300.89	0.17	-54.06
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004799045	0	33	-1.0	-57.37	301.25	2.48	-54.89
COCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004799046	0	39	-1.0	-48.47	325.46	0.38	-48.09
COCCCS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004799047	0	37	-1.0	-49.26	310.56	-0.22	-49.48
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCOC)=C1	REAL250004799048	0	33	-1.0	-55.73	308.39	2.51	-53.22
COCCCS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004799049	0	39	-1.0	-49.94	314.80	-0.14	-50.08
COCCCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004799050	0	36	-1.0	-53.26	303.86	-0.56	-53.82
COCCCS(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004799051	0	39	-1.0	-49.76	325.20	-0.05	-49.81
COCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004799052	0	35	-1.0	-50.20	308.95	1.65	-48.55
COCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004799053	0	35	-1.0	-45.97	309.38	1.07	-44.90
COCCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004799055	0	40	-1.0	-51.21	341.85	3.08	-48.13
COCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004799056	0	38	-1.0	-49.62	315.37	2.07	-47.55
COCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004799057	0	37	-1.0	-47.37	319.80	1.63	-45.74
COCCCS(=O)(=O)[N-]C(=O)C=CCOCCOC	REAL250004799058	0	39	-1.0	-55.03	345.92	-1.20	-56.23
COCCCS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004799059	0	38	-1.0	-49.88	318.36	1.98	-47.90
CC[C@H](CC(=O)[N-]S(=O)(=O)CCCOC)C(C)C	REAL250004799060	0	42	-1.0	-49.07	331.87	1.89	-47.18
COCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004799061	0	34	-1.0	-49.56	312.91	1.59	-47.97
COCCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004799062	0	35	-1.0	-50.39	297.10	1.60	-48.79
CCC(C(=O)[N-]S(=O)(=O)CCCOC)N1C=NC=N1	REAL250004799063	0	36	-1.0	-44.80	315.42	1.70	-43.10
C#CCC1(C(=O)[N-]S(=O)(=O)CCCOC)CCOC1	REAL250004799064	0	37	-1.0	-49.05	318.52	0.30	-48.75
COCCCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004799065	0	36	-1.0	-53.00	313.67	-0.21	-53.21
CCC=CC=CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004799066	0	35	-1.0	-51.35	313.35	1.73	-49.62
COCCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004799067	0	34	-1.0	-52.38	308.28	1.09	-51.29
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004799068	0	38	-1.0	-50.47	325.85	-0.15	-50.62
COCCCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004799069	0	35	-1.0	-49.63	299.54	1.43	-48.20
COCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004799070	0	37	-1.0	-52.05	318.98	1.36	-50.69
COCCCS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004799071	0	37	-1.0	-51.88	313.65	0.68	-51.20
COCCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004799072	0	36	-1.0	-49.87	314.59	1.38	-48.49
CCN1N=NC(C(=O)[N-]S(=O)(=O)CCCOC)=C1C	REAL250004799073	0	36	-1.0	-54.27	318.90	-1.13	-55.40
COCCCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004799074	0	31	-1.0	-50.72	282.38	-1.55	-52.27
COCCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004799075	0	32	-1.0	-51.38	294.39	-1.67	-53.05
COCCCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004799076	0	37	-1.0	-49.08	325.24	1.88	-47.20
COCCCS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004799077	0	33	-1.0	-50.56	297.89	-1.78	-52.34
COCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004799078	0	32	-1.0	-53.92	289.08	1.01	-52.91
COCCCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004799079	0	29	-1.0	-52.62	279.04	-1.32	-53.94
COCCCS(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004799080	0	41	-1.0	-47.99	324.34	-0.02	-48.01
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004799081	0	33	-1.0	-49.04	298.49	2.61	-46.43
COCCCS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004799082	0	32	-1.0	-51.90	295.82	-2.05	-53.95
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004799083	0	34	-1.0	-55.91	308.32	1.67	-54.24
CCN1N=C(C(=O)[N-]S(=O)(=O)CCCOC)C=C1C	REAL250004799084	0	37	-1.0	-60.62	326.13	0.33	-60.29
COCCCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004799085	0	38	-1.0	-50.03	315.40	2.20	-47.83
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004799086	0	38	-1.0	-55.34	327.65	2.89	-52.45
COCCCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004799087	0	33	-1.0	-50.95	302.97	-0.19	-51.14
COCCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004799088	0	41	-1.0	-50.09	340.19	2.83	-47.26
COCCCS(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004799089	0	35	-1.0	-53.58	317.23	-0.53	-54.11
C=CC1(C(=O)[N-]S(=O)(=O)CCCOC)CCC1	REAL250004799090	0	35	-1.0	-51.88	298.57	1.50	-50.38
COCCCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004799091	0	36	-1.0	-49.45	303.55	-0.67	-50.12
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004799092	0	43	-1.0	-51.36	342.60	2.48	-48.88
COCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004799093	0	35	-1.0	-52.41	302.13	1.52	-50.89
COCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004799094	0	34	-1.0	-50.21	308.48	0.68	-49.53
COCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004799095	0	37	-1.0	-53.19	320.48	1.20	-51.99
COCCCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004799096	0	29	-1.0	-50.80	272.11	-0.76	-51.56
COCCCS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004799097	0	38	-1.0	-47.29	316.10	-0.47	-47.76
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004799098	0	35	-1.0	-51.34	292.79	1.31	-50.03
COCCCS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004799099	0	37	-1.0	-45.87	310.91	-2.45	-48.32
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004799100	0	33	-1.0	-56.71	298.47	0.09	-56.62
COCCCS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004799101	0	38	-1.0	-54.06	320.14	0.46	-53.60
COCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004799102	0	34	-1.0	-60.54	304.32	-0.54	-61.08
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CCCOC)C2	REAL250004799103	0	39	-1.0	-49.82	332.65	2.59	-47.23
COCCCS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004799104	0	35	-1.0	-54.01	302.34	1.39	-52.62
COCCCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004799105	0	41	-1.0	-50.44	327.06	2.42	-48.02
CCCOCCCC(=O)[N-]S(=O)(=O)CCCOC	REAL250004799106	0	40	-1.0	-50.35	342.03	0.52	-49.83
COCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004799107	0	32	-1.0	-48.63	297.91	0.69	-47.94
COCCCS(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004799108	0	45	-1.0	-49.05	348.67	2.37	-46.68
COCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004799109	0	36	-1.0	-56.37	315.86	-0.10	-56.47
COCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004799110	0	41	-1.0	-48.56	331.44	0.23	-48.33
COCCCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004799111	0	35	-1.0	-51.10	310.27	1.61	-49.49
COCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004799112	0	35	-1.0	-55.76	311.24	1.33	-54.43
COCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004799113	0	38	-1.0	-49.80	310.74	0.48	-49.32
COCCCS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004799114	0	35	-1.0	-59.42	305.06	1.00	-58.42
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004799115	0	33	-1.0	-51.67	301.11	0.04	-51.63
COCCCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004799116	0	38	-1.0	-49.81	323.78	2.37	-47.44
COCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004799117	0	37	-1.0	-51.26	326.44	0.01	-51.25
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004799118	0	42	-1.0	-49.88	339.05	2.14	-47.74
COCCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004799119	0	38	-1.0	-49.97	318.70	1.77	-48.20
COCCCS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004799120	0	41	-1.0	-51.85	341.92	2.73	-49.12
COCCCS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004799121	0	41	-1.0	-52.43	331.13	2.42	-50.01
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004799122	0	28	-1.0	-48.26	267.02	-0.14	-48.40
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004799123	0	28	-1.0	-48.29	267.02	-0.14	-48.43
COCCCS(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004799124	0	39	-1.0	-51.28	326.20	0.07	-51.21
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004799125	0	34	-1.0	-57.81	305.52	1.91	-55.90
COCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004799126	0	35	-1.0	-52.96	303.45	1.57	-51.39
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004799127	0	34	-1.0	-46.22	316.31	0.39	-45.83
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004799128	0	31	-1.0	-56.02	281.87	0.14	-55.88
COCCCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004799129	0	34	-1.0	-48.44	295.94	0.98	-47.46
COCCCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004799130	0	35	-1.0	-46.07	300.45	-1.04	-47.11
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)CCCOC)O1	REAL250004799131	0	41	-1.0	-54.94	338.12	1.48	-53.46
COCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004799132	0	39	-1.0	-54.56	326.27	1.15	-53.41
COCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004799133	0	38	-1.0	-51.90	325.68	2.15	-49.75
COCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004799134	0	33	-1.0	-47.88	302.55	-0.11	-47.99
COCCCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004799135	0	33	-1.0	-48.57	287.78	-1.29	-49.86
COCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004799136	0	33	-1.0	-53.10	301.79	-2.40	-55.50
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004799137	0	34	-1.0	-48.98	307.50	1.25	-47.73
COCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004799138	0	38	-1.0	-46.69	320.86	-2.05	-48.74
COCCCS(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004799139	0	40	-1.0	-50.63	329.76	1.97	-48.66
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004799140	0	35	-1.0	-52.09	296.02	-1.16	-53.25
COCCCS(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004799141	0	41	-1.0	-49.80	339.28	0.45	-49.35
COCCCS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004799142	0	39	-1.0	-50.23	323.17	1.12	-49.11
COCCCS(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004799143	0	36	-1.0	-46.09	321.34	-0.75	-46.84
COCCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004799144	0	39	-1.0	-55.56	327.73	1.35	-54.21
COCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004799145	0	43	-1.0	-49.82	336.69	2.53	-47.29
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004799146	0	35	-1.0	-56.38	308.67	2.67	-53.71
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004799147	0	31	-1.0	-48.44	281.04	0.61	-47.83
COCCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004799148	0	33	-1.0	-58.86	303.53	2.32	-56.54
COCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004799149	0	31	-1.0	-46.69	299.10	-1.30	-47.99
COCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004799150	0	31	-1.0	-41.88	292.34	-0.54	-42.42
COCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004799151	0	39	-1.0	-50.08	322.05	0.04	-50.04
COCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004799152	0	37	-1.0	-50.71	319.52	0.99	-49.72
COCCCS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004799153	0	41	-1.0	-51.74	338.51	2.86	-48.88
COCCCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004799154	0	38	-1.0	-51.24	313.73	1.77	-49.47
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004799155	0	36	-1.0	-54.68	314.61	0.58	-54.10
COCCCS(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004799156	0	38	-1.0	-47.67	325.97	1.89	-45.78
COCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004799157	0	38	-1.0	-52.82	316.15	2.20	-50.62
COCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004799158	0	37	-1.0	-50.50	319.85	1.95	-48.55
COCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004799159	0	36	-1.0	-48.51	309.01	1.01	-47.50
COCCCS(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004799160	0	41	-1.0	-51.01	346.70	0.72	-50.29
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)CCCOC)=NO1	REAL250004799161	0	36	-1.0	-54.15	318.63	0.68	-53.47
COCCCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004799162	0	33	-1.0	-49.07	301.74	-0.97	-50.04
COCCCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004799163	0	30	-1.0	-54.49	278.48	0.78	-53.71
COCCCS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004799164	0	38	-1.0	-46.08	320.62	-2.34	-48.42
CCC1=C(C(=O)[N-]S(=O)(=O)CCCOC)C=CS1	REAL250004799165	0	34	-1.0	-51.94	310.70	1.67	-50.27
COCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004799166	0	40	0.0	-57.17	328.69	1.37	-55.80
COCCCS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004799167	0	38	-1.0	-47.51	318.47	-0.25	-47.76
COCCCS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004799168	0	36	-1.0	-49.29	307.16	0.71	-48.58
COCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004799169	0	36	-1.0	-45.77	316.61	1.61	-44.16
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004799170	0	29	-1.0	-48.20	268.40	-4.63	-52.83
COCCCS(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004799171	0	38	-1.0	-44.67	320.09	-1.98	-46.65
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004799172	0	36	-1.0	-51.36	311.66	-2.01	-53.37
COCCCS(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004799173	0	41	-1.0	-47.98	334.39	0.32	-47.66
COCCCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004799174	0	28	-1.0	-48.92	280.93	-0.16	-49.08
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004799175	0	31	-1.0	-46.33	295.62	1.00	-45.33
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004799176	0	37	-1.0	-51.58	313.73	1.75	-49.83
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004799177	0	37	-1.0	-56.53	326.43	1.52	-55.01
COCCCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004799178	0	36	-1.0	-52.37	301.07	1.85	-50.52
COCCCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004799179	0	35	-1.0	-51.36	305.51	1.64	-49.72
COCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004799180	0	35	-1.0	-61.23	309.49	1.32	-59.91
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCOC)C1	REAL250004799181	0	43	0.0	-51.89	342.28	1.89	-50.00
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCCOC)C1	REAL250004799181	1	43	0.0	-51.89	342.28	1.89	-50.00
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004799182	0	38	-1.0	-52.02	331.42	3.27	-48.75
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004799183	0	30	-1.0	-50.67	280.26	-3.33	-54.00
COCCOCCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004799184	0	39	-1.0	-48.96	330.71	-1.51	-50.47
COCCOCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004799185	0	34	-1.0	-49.93	310.09	-1.01	-50.94
COCCOCCS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004799186	0	32	-1.0	-52.20	297.54	-1.33	-53.53
COCCOCCS(=O)(=O)[N-]C(=O)C1CC1	REAL250004799187	0	32	-1.0	-49.19	288.01	-0.85	-50.04
COCCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004799188	0	35	-1.0	-52.90	315.12	0.76	-52.14
COCCOCCS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004799189	0	37	-1.0	-47.35	315.71	-0.31	-47.66
COCCOCCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004799190	0	41	-1.0	-49.25	339.66	0.92	-48.33
CCCCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799191	0	40	-1.0	-47.52	341.98	0.69	-46.83
COCCOCCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004799192	0	32	-1.0	-51.77	306.28	-0.36	-52.13
COCCOCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004799193	0	35	-1.0	-51.39	315.86	-0.58	-51.97
COCCOCCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004799194	0	39	-1.0	-49.67	332.85	0.87	-48.80
COCCOCCS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004799195	0	32	-1.0	-52.74	297.86	-1.34	-54.08
COCCOCCS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004799196	0	35	-1.0	-49.45	303.67	-0.37	-49.82
COCCOCCS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004799197	0	38	-1.0	-49.24	320.54	0.23	-49.01
COCCOCCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004799198	0	32	-1.0	-50.90	306.31	-0.31	-51.21
COCCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004799199	0	40	-1.0	-46.19	330.68	0.16	-46.03
CCOCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799200	0	35	-1.0	-50.41	312.06	-1.42	-51.83
COCCOCCS(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004799201	0	35	-1.0	-49.88	307.17	-0.38	-50.26
COCCOCCS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004799202	0	40	-1.0	-47.74	338.05	0.42	-47.32
COCCOCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004799203	0	35	-1.0	-51.62	319.52	-1.54	-53.16
COCCOCCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004799204	0	39	-1.0	-48.68	331.50	0.80	-47.88
COCCOCCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004799205	0	33	-1.0	-50.89	321.36	-0.57	-51.46
COCCOCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004799206	0	36	-1.0	-53.22	319.19	0.61	-52.61
COCCOCCS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004799207	0	36	-1.0	-44.54	326.98	-4.54	-49.08
COCCOCCS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004799208	0	35	-1.0	-50.01	319.10	-0.62	-50.63
CCSCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799209	0	38	-1.0	-45.75	343.69	0.48	-45.27
COCCOCCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004799210	0	37	-1.0	-49.70	322.61	-2.37	-52.07
COCCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799211	0	38	-1.0	-49.27	332.66	-1.80	-51.07
CCOC(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799212	0	38	-1.0	-51.02	332.28	-0.71	-51.73
CCOCCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799213	0	41	-1.0	-49.31	354.51	-0.84	-50.15
COCCOCCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004799214	0	41	-1.0	-46.28	353.28	-0.86	-47.14
COCCOCCS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004799215	0	36	-1.0	-57.35	320.46	-0.79	-58.14
COCCOCCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004799216	0	39	-1.0	-50.81	343.73	0.16	-50.65
COCCOCCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004799217	0	41	-1.0	-48.48	340.68	0.96	-47.52
COCCOCCS(=O)(=O)[N-]C(=O)C1CC1C	REAL250004799218	0	35	-1.0	-49.78	309.38	-0.18	-49.96
CCC(CC)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799219	0	40	-1.0	-47.64	332.01	0.94	-46.70
CCCCCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799220	0	43	-1.0	-47.48	363.48	1.47	-46.01
COCCOCCS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004799221	0	38	-1.0	-54.86	337.99	-3.31	-58.17
COCCOCCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004799222	0	39	-1.0	-53.67	333.58	-0.62	-54.29
CCOC1CC1C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799223	0	39	-1.0	-47.69	343.57	-0.95	-48.64
COCCOCCS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004799224	0	38	-1.0	-46.71	336.70	-3.11	-49.82
COCCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004799225	0	35	-1.0	-52.90	319.45	-0.51	-53.41
C=CCSCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799226	0	36	-1.0	-48.93	334.82	0.25	-48.68
COCCOCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004799227	0	35	-1.0	-52.59	315.42	-0.69	-53.28
COCCOCCS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004799228	0	38	-1.0	-57.04	333.75	-1.62	-58.66
COCCOCCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004799229	0	38	-1.0	-49.26	340.29	0.31	-48.95
COCCOCCS(=O)(=O)[N-]C(=O)CSC	REAL250004799230	0	32	-1.0	-48.78	300.55	-1.21	-49.99
CCC(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799231	0	37	-1.0	-48.36	316.17	-0.34	-48.70
COCCOCCS(=O)(=O)[N-]C(=O)CCSC	REAL250004799232	0	35	-1.0	-45.68	322.22	-0.40	-46.08
COCCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004799233	0	37	-1.0	-48.65	317.92	-0.43	-49.08
COCCOCCS(=O)(=O)[N-]C(=O)C(C)C	REAL250004799234	0	34	-1.0	-47.81	298.04	-0.97	-48.78
CCCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799235	0	37	-1.0	-47.67	320.48	-0.09	-47.76
CCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799236	0	34	-1.0	-47.57	298.98	-0.87	-48.44
COCCOCCS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004799237	0	35	-1.0	-48.26	308.42	-0.10	-48.36
CCCSCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799238	0	38	-1.0	-48.73	343.51	0.48	-48.25
COCCOCCS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004799239	0	39	-1.0	-49.78	335.08	1.06	-48.72
COCCOCCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004799240	0	39	-1.0	-51.52	332.92	0.95	-50.57
COCCOCCS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004799241	0	35	-1.0	-50.62	310.43	-1.67	-52.29
CCOC(CC)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799242	0	41	-1.0	-50.11	353.31	0.15	-49.96
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799243	0	41	-1.0	-49.18	350.15	1.17	-48.01
COCCOCCS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004799244	0	35	-1.0	-50.62	310.43	-1.67	-52.29
COCCOCCS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004799245	0	41	-1.0	-47.44	345.37	1.14	-46.30
COCCOCCS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004799246	0	38	-1.0	-50.62	332.33	-0.68	-51.30
C=CCCOCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799247	0	39	-1.0	-49.95	346.37	-0.05	-50.00
COCCOCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004799248	0	36	-1.0	-45.22	318.02	-4.07	-49.29
CCCOCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799249	0	38	-1.0	-50.23	333.56	-0.62	-50.85
COCCCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799250	0	41	-1.0	-47.25	354.16	-1.02	-48.27
CCC(OC)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799251	0	38	-1.0	-49.63	331.57	-0.83	-50.46
COCCOCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004799252	0	35	-1.0	-47.60	314.05	-1.08	-48.68
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799253	0	40	-1.0	-49.49	332.14	0.06	-49.43
COCCOCCS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004799254	0	38	-1.0	-49.67	330.29	-1.08	-50.75
CCCC(C)CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799255	0	43	-1.0	-47.27	355.44	1.11	-46.16
COCCOCCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004799256	0	39	-1.0	-47.06	330.67	-1.48	-48.54
COCCOCCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004799257	0	31	-1.0	-54.60	300.83	-2.43	-57.03
CCC=C(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799258	0	38	-1.0	-50.86	328.49	0.56	-50.30
COCCOCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004799259	0	34	-1.0	-53.26	311.94	-4.00	-57.26
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004799260	0	41	-1.0	-50.24	339.88	0.76	-49.48
COCCOCCS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004799261	0	31	-1.0	-53.26	292.37	-4.82	-58.08
COCCOCCS(=O)(=O)[N-]C(=O)C(C)COC	REAL250004799262	0	38	-1.0	-46.06	330.86	-1.88	-47.94
C=CCOCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799263	0	36	-1.0	-50.57	324.96	-0.84	-51.41
CCCCOCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799264	0	41	-1.0	-50.13	355.06	0.16	-49.97
COCCOCCS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004799265	0	38	-1.0	-46.00	340.63	0.16	-45.84
C=CCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799266	0	35	-1.0	-47.30	311.80	-0.31	-47.61
COCCOCCS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004799267	0	38	-1.0	-47.75	330.60	0.69	-47.06
COCCOCCS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004799268	0	40	-1.0	-47.77	332.05	0.19	-47.58
COCCOCCS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004799269	0	43	-1.0	-46.84	343.94	0.51	-46.33
COCCOCCS(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004799270	0	38	-1.0	-52.02	323.93	-1.23	-53.25
CCCC(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799271	0	40	-1.0	-48.49	337.66	0.42	-48.07
COCCOCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004799272	0	43	-1.0	-47.99	354.21	0.82	-47.17
COCCOCCS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004799273	0	36	-1.0	-48.60	313.02	0.14	-48.46
COCCOCCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004799274	0	39	-1.0	-47.89	331.70	-1.61	-49.50
COCCOCCS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004799275	0	38	-1.0	-48.50	325.39	0.43	-48.07
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799276	0	43	-1.0	-46.26	344.90	0.64	-45.62
CCC=CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799277	0	35	-1.0	-50.00	312.16	-0.26	-50.26
CCC1(C(=O)[N-]S(=O)(=O)CCOCCOC)CC1	REAL250004799278	0	38	-1.0	-50.81	330.55	0.35	-50.46
COCCOCCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004799279	0	41	-1.0	-47.87	347.21	1.21	-46.66
COCCOCCS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004799280	0	34	-1.0	-50.23	305.24	-1.78	-52.01
COCCOCCS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004799281	0	38	-1.0	-48.03	327.98	0.48	-47.55
CCC1(C(=O)[N-]S(=O)(=O)CCOCCOC)CCC1	REAL250004799282	0	41	-1.0	-50.96	341.23	0.66	-50.30
CCOCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799283	0	38	-1.0	-45.88	333.01	-1.60	-47.48
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004799284	0	38	-1.0	-50.08	322.85	0.17	-49.91
C=CCCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799285	0	38	-1.0	-47.60	333.29	0.47	-47.13
CCCC1(C(=O)[N-]S(=O)(=O)CCOCCOC)CC1	REAL250004799286	0	41	-1.0	-51.24	351.88	1.10	-50.14
COCCOCCS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004799287	0	36	-1.0	-51.76	315.53	0.27	-51.49
COCCOCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004799288	0	36	-1.0	-57.43	324.29	0.29	-57.14
COCCOCCS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004799289	0	36	-1.0	-51.54	316.66	0.35	-51.19
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004799290	0	39	-1.0	-51.55	332.19	-1.48	-53.03
CCC1(C(=O)[N-]S(=O)(=O)CCOCCOC)COC1	REAL250004799291	0	39	-1.0	-50.20	332.69	-1.73	-51.93
COCCOCCS(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004799292	0	41	-1.0	-48.52	348.65	-1.19	-49.71
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799293	0	41	-1.0	-49.35	341.67	0.95	-48.40
CC=C(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799294	0	35	-1.0	-51.09	307.92	-0.26	-51.35
COCCOCCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004799295	0	39	-1.0	-50.44	335.32	1.07	-49.37
CCC(CC)CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799296	0	43	-1.0	-47.97	352.32	0.98	-46.99
CCC(=CC(=O)[N-]S(=O)(=O)CCOCCOC)CC	REAL250004799297	0	41	-1.0	-49.19	347.17	1.09	-48.10
COCCOCCS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004799298	0	41	-1.0	-51.34	343.34	0.72	-50.62
COCCOCCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004799299	0	36	-1.0	-44.76	322.27	-0.06	-44.82
COCCOCCS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004799300	0	38	-1.0	-49.33	325.21	0.30	-49.03
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004799301	0	35	-1.0	-49.78	307.70	-0.17	-49.95
COCCOCCS(=O)(=O)[N-]C(=O)C=CSC	REAL250004799302	0	33	-1.0	-49.05	313.14	-0.73	-49.78
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004799303	0	38	-1.0	-49.22	324.62	0.30	-48.92
COCCOCCS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004799304	0	41	-1.0	-46.60	349.51	-1.23	-47.83
COCCOCCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004799305	0	35	-1.0	-50.14	318.25	-0.52	-50.66
COCCOCCS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004799306	0	38	-1.0	-49.96	338.04	0.15	-49.81
CCC(SC)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799307	0	38	-1.0	-46.62	339.92	0.10	-46.52
COCCOCCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004799308	0	39	-1.0	-52.20	331.73	-0.37	-52.57
COCCOCCS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004799309	0	39	-1.0	-51.91	333.76	0.95	-50.96
CCC(C)OCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799310	0	41	-1.0	-50.89	353.10	0.13	-50.76
COCCOCCS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004799311	0	38	-1.0	-49.19	324.60	0.30	-48.89
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004799312	0	36	-1.0	-50.84	314.45	-2.53	-53.37
COCCOCCS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004799313	0	41	-1.0	-49.59	336.62	0.71	-48.88
COCCOCCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004799314	0	41	-1.0	-51.16	346.36	-0.29	-51.45
C#CCCCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799315	0	39	-1.0	-47.68	347.76	1.21	-46.47
COCCOCCS(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004799316	0	39	-1.0	-52.78	338.56	-0.42	-53.20
COCCOCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004799317	0	34	-1.0	-49.53	310.21	-4.06	-53.59
C#CCOCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799318	0	37	-1.0	-46.79	338.80	-1.06	-47.85
COCCOCCS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004799319	0	41	-1.0	-49.26	342.18	0.87	-48.39
COCCOCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004799320	0	33	-1.0	-45.06	305.03	-1.22	-46.28
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799321	0	43	-1.0	-50.26	348.08	0.52	-49.74
COCCOCCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004799322	0	37	-1.0	-50.64	322.19	-1.45	-52.09
CC#CCCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799323	0	39	-1.0	-50.10	348.09	1.38	-48.72
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004799324	0	39	-1.0	-46.49	330.95	-1.84	-48.33
COCCOCCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004799325	0	39	-1.0	-49.38	331.14	0.80	-48.58
COCCOCCS(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004799326	0	39	-1.0	-48.95	332.09	-1.41	-50.36
COCCOCCS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004799327	0	35	-1.0	-46.10	316.14	-3.95	-50.05
COCCOCCS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004799328	0	41	-1.0	-48.98	352.20	-1.03	-50.01
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799329	0	43	-1.0	-47.87	350.07	0.82	-47.05
C#CCCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799330	0	36	-1.0	-49.17	326.27	0.43	-48.74
COCCOCCS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004799331	0	38	-1.0	-47.94	328.42	0.37	-47.57
CCC(C)CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799332	0	40	-1.0	-47.43	333.94	0.36	-47.07
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004799333	0	35	-1.0	-49.79	309.38	-0.18	-49.97
COCCOCCS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004799334	0	35	-1.0	-52.85	319.76	-0.51	-53.36
COCCOCCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004799335	0	35	-1.0	-55.59	316.58	-2.20	-57.79
COCCOCCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004799336	0	39	-1.0	-45.93	332.85	-1.53	-47.46
COCCOCCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004799337	0	37	-1.0	-47.91	324.02	-0.32	-48.23
COCCOCCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004799338	0	35	-1.0	-49.45	318.24	-0.69	-50.14
COCCOCCS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004799339	0	41	-1.0	-49.45	346.79	0.31	-49.14
COCCOCCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004799340	0	38	-1.0	-47.98	327.46	0.27	-47.71
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004799341	0	35	-1.0	-49.81	309.38	-0.18	-49.99
COCCOCCS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004799342	0	39	-1.0	-56.56	343.68	-0.18	-56.74
COCCOCCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004799343	0	33	-1.0	-49.68	305.96	-1.34	-51.02
COCCOCCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004799344	0	38	-1.0	-50.96	327.54	0.34	-50.62
COCCOCCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004799345	0	35	-1.0	-47.62	310.64	-0.31	-47.93
CCCCC(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799346	0	43	-1.0	-48.33	359.14	1.21	-47.12
COCCOCCS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004799347	0	34	-1.0	-44.02	309.07	-2.48	-46.50
COCCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004799348	0	41	-1.0	-50.75	339.54	-0.57	-51.32
COCCOCCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004799349	0	31	-1.0	-50.97	301.56	-2.29	-53.26
COCCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004799350	0	38	-1.0	-40.31	329.96	-0.23	-40.54
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799351	0	41	-1.0	-48.03	340.94	-1.36	-49.39
COCCOCCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004799352	0	34	-1.0	-46.92	311.64	-0.60	-47.52
CC=C(CC)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799353	0	38	-1.0	-51.36	328.88	0.43	-50.93
COCCOCCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004799354	0	37	-1.0	-50.65	324.61	-2.21	-52.86
COCCOCCS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004799355	0	39	-1.0	-51.53	337.74	-0.09	-51.62
COCCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004799356	0	39	-1.0	-48.03	332.20	-1.53	-49.56
COCCOCCS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004799357	0	36	-1.0	-48.29	332.49	0.21	-48.08
CCC(C)CCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799358	0	43	-1.0	-47.71	356.28	1.08	-46.63
COCCOCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004799359	0	41	-1.0	-49.26	339.30	0.63	-48.63
COCCOCCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004799360	0	32	-1.0	-48.44	301.80	-2.02	-50.46
COCCOCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004799361	0	34	-1.0	-50.81	313.86	-3.20	-54.01
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799362	0	38	-1.0	-49.86	330.78	0.59	-49.27
COCCOCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004799363	0	32	-1.0	-47.48	301.00	-0.70	-48.18
COCCOCCS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004799364	0	43	-1.0	-47.71	359.55	1.20	-46.51
COCCOCCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004799365	0	31	-1.0	-52.98	300.10	-1.88	-54.86
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799366	0	37	-1.0	-52.91	338.06	-0.17	-53.08
CCC(C)=CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799367	0	38	-1.0	-49.44	328.65	0.39	-49.05
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799368	0	38	-1.0	-48.39	326.68	-0.03	-48.42
COCCOCCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004799369	0	36	-1.0	-49.03	332.60	0.50	-48.53
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004799370	0	39	-1.0	-50.15	341.68	1.39	-48.76
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799371	0	41	-1.0	-49.01	347.07	0.66	-48.35
CCC1CC1C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799372	0	38	-1.0	-49.18	325.32	0.53	-48.65
COCCOCCS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004799373	0	35	-1.0	-51.27	319.83	-0.35	-51.62
COCCOCCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004799374	0	36	-1.0	-55.65	325.48	-0.05	-55.70
CCCC(OC)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799375	0	41	-1.0	-49.61	353.07	-0.06	-49.67
COCCOCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004799376	0	35	-1.0	-58.98	318.98	-1.57	-60.55
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799377	0	41	-1.0	-49.68	352.28	1.36	-48.32
COCCOCCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004799378	0	31	-1.0	-49.32	301.26	-2.18	-51.50
COCCOCCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004799379	0	41	-1.0	-47.76	352.09	1.47	-46.29
COCCOCCS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004799380	0	38	-1.0	-48.37	329.80	0.57	-47.80
COCCOCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004799381	0	34	-1.0	-53.65	314.48	-3.04	-56.69
COCCOCCS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004799382	0	35	-1.0	-51.44	314.23	0.28	-51.16
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799383	0	39	-1.0	-47.70	341.37	0.65	-47.05
COCCOCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004799384	0	36	-1.0	-46.40	317.71	-2.33	-48.73
COCCOCCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004799385	0	38	-1.0	-47.96	336.98	0.48	-47.48
COCCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004799386	0	41	-1.0	-49.90	341.45	0.81	-49.09
COCCOCCS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004799387	0	41	-1.0	-48.79	344.34	1.00	-47.79
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004799388	0	34	-1.0	-43.98	316.96	-0.49	-44.47
COCCOCCS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004799389	0	36	-1.0	-50.31	320.45	0.62	-49.69
COCCOCCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004799390	0	36	-1.0	-49.68	322.97	0.42	-49.26
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004799391	0	35	-1.0	-53.75	312.39	-0.08	-53.83
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799392	0	41	-1.0	-47.84	343.02	0.49	-47.35
COCCOCCS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004799393	0	32	-1.0	-47.45	294.67	-0.79	-48.24
COCCOCCS(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004799394	0	36	-1.0	-48.05	318.10	-1.62	-49.67
COCCOCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004799395	0	37	-1.0	-47.49	324.26	-0.68	-48.17
COCCOCCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004799396	0	38	-1.0	-52.30	328.07	0.55	-51.75
COCCOCCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004799397	0	38	-1.0	-48.52	341.34	0.43	-48.09
COCCOCCS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004799398	0	35	-1.0	-52.37	311.89	0.23	-52.14
COCCOCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004799399	0	37	-1.0	-51.01	324.27	-1.64	-52.65
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799400	0	43	-1.0	-49.62	353.64	0.82	-48.80
COCCOCCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004799401	0	39	-1.0	-48.75	329.97	0.91	-47.84
COCCOCCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004799402	0	41	-1.0	-50.46	340.93	0.58	-49.88
CCCC=CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799403	0	38	-1.0	-49.75	333.66	0.52	-49.23
COCCOCCS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004799404	0	35	-1.0	-52.66	316.72	-0.68	-53.34
COCCOCCS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004799405	0	39	-1.0	-49.01	340.93	-2.22	-51.23
COCCOCCS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004799406	0	39	-1.0	-48.59	337.59	-1.36	-49.95
COCCOCCS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004799407	0	34	-1.0	-43.38	304.01	-0.86	-44.24
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004799408	0	34	-1.0	-47.52	309.92	-5.03	-52.55
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004799409	0	37	-1.0	-49.15	323.54	-1.49	-50.64
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004799410	0	39	-1.0	-49.25	331.75	0.98	-48.27
COCCOCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004799411	0	39	-1.0	-49.84	336.14	1.01	-48.83
COCCOCCS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004799412	0	34	-1.0	-46.52	311.60	-1.32	-47.84
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004799413	0	35	-1.0	-53.17	315.98	-0.40	-53.57
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799414	0	41	-1.0	-52.25	345.79	-0.30	-52.55
COCCOCCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004799415	0	33	-1.0	-53.78	305.99	-2.24	-56.02
COCC=CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799416	0	36	-1.0	-50.88	324.42	-1.98	-52.86
COCCOCCS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004799417	0	34	-1.0	-54.38	310.84	-1.44	-55.82
COCCOCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004799418	0	33	-1.0	-52.45	308.79	-3.66	-56.11
COCCOCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004799419	0	35	-1.0	-52.41	319.43	-0.64	-53.05
COCCOCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004799420	0	35	-1.0	-50.09	314.24	-1.32	-51.41
CCCC(CC)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799421	0	43	-1.0	-48.44	355.08	1.12	-47.32
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799422	0	41	-1.0	-45.65	339.34	0.55	-45.10
COCCOCCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004799423	0	36	-1.0	-51.30	322.43	-0.63	-51.93
COCCOCCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004799424	0	39	-1.0	-52.34	334.29	-0.56	-52.90
COCCOCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004799425	0	39	-1.0	-49.77	332.17	1.30	-48.47
C#CCSCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799426	0	34	-1.0	-50.12	327.79	0.21	-49.91
COCCOCCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004799427	0	33	-1.0	-58.82	306.59	-1.94	-60.76
COCCOCCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004799428	0	34	-1.0	-47.36	312.48	-1.25	-48.61
COCCOCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004799429	0	39	-1.0	-51.79	333.46	0.94	-50.85
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004799430	0	39	-1.0	-49.88	332.88	0.67	-49.21
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799431	0	41	-1.0	-46.61	349.03	0.92	-45.69
COCCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004799432	0	32	-1.0	-46.43	303.97	-1.22	-47.65
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004799433	0	39	-1.0	-48.97	332.64	0.65	-48.32
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799434	0	38	-1.0	-49.13	337.10	-3.32	-52.45
COCCOCCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004799435	0	41	-1.0	-47.97	346.94	1.05	-46.92
COCCOCCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004799436	0	35	-1.0	-52.84	308.66	-0.27	-53.11
COCCOCCS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004799437	0	39	-1.0	-52.02	338.14	-0.15	-52.17
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004799438	0	35	-1.0	-50.06	315.97	-0.05	-50.11
COCCOCCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004799439	0	37	-1.0	-43.74	322.91	-0.35	-44.09
COCCOCCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004799440	0	37	-1.0	-51.69	323.55	-0.49	-52.18
COCCOCCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004799441	0	38	-1.0	-50.62	331.92	0.52	-50.10
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799442	0	41	-1.0	-47.72	354.90	1.13	-46.59
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004799443	0	33	-1.0	-44.40	308.99	-0.43	-44.83
COCCOCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004799444	0	36	-1.0	-49.73	328.08	-0.46	-50.19
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004799445	0	33	-1.0	-56.41	305.00	-0.60	-57.01
C=C(C)CCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799446	0	38	-1.0	-47.46	333.41	0.35	-47.11
CCC(C(=O)[N-]S(=O)(=O)CCOCCOC)C(C)C	REAL250004799447	0	43	-1.0	-46.90	347.89	1.49	-45.41
COCCOCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004799448	0	41	-1.0	-49.68	345.17	0.85	-48.83
COCCOCCS(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004799449	0	36	-1.0	-51.64	322.38	0.71	-50.93
COCCOCCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004799450	0	35	-1.0	-49.40	310.85	-0.25	-49.65
CCC(F)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799451	0	34	-1.0	-46.87	305.45	-0.82	-47.69
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004799452	0	41	-1.0	-49.82	339.42	0.51	-49.31
COCCOCCS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004799453	0	37	-1.0	-49.72	322.14	-1.00	-50.72
COCCOCCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004799454	0	35	-1.0	-48.74	315.16	-4.81	-53.55
COCCOCCS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004799455	0	32	-1.0	-44.87	294.79	-0.76	-45.63
COCCOCCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004799456	0	33	-1.0	-49.32	307.81	-2.47	-51.79
COCCOCCS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004799457	0	41	-1.0	-47.76	351.19	1.13	-46.63
COCCOCCS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004799458	0	36	-1.0	-50.26	323.05	0.55	-49.71
COCCOCCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004799459	0	38	-1.0	-47.07	337.36	0.73	-46.34
COCCOCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004799460	0	34	-1.0	-47.45	309.87	-5.03	-52.48
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004799461	0	34	-1.0	-47.48	309.90	-5.03	-52.51
COCCOCCS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004799462	0	39	-1.0	-51.31	338.84	1.27	-50.04
COCCOCCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004799463	0	39	-1.0	-46.07	343.38	-0.82	-46.89
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004799464	0	38	-1.0	-55.23	327.68	0.24	-54.99
CCSC(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799465	0	38	-1.0	-50.13	340.46	0.26	-49.87
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004799466	0	35	-1.0	-49.79	309.38	-0.18	-49.97
COCCOCCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004799467	0	40	-1.0	-46.81	342.40	0.42	-46.39
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799468	0	35	-1.0	-45.98	328.82	0.22	-45.76
CCC(CC(=O)[N-]S(=O)(=O)CCOCCOC)OC	REAL250004799469	0	41	-1.0	-49.07	346.72	-0.60	-49.67
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004799470	0	41	-1.0	-50.13	349.85	1.14	-48.99
COCCOCCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004799471	0	37	-1.0	-51.96	321.62	-1.69	-53.65
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004799472	0	39	-1.0	-48.66	331.50	0.80	-47.86
COCCOCCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004799473	0	37	-1.0	-48.43	328.13	-0.49	-48.92
COCCOCCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004799474	0	38	-1.0	-41.84	334.94	-0.24	-42.08
COCCOCCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004799475	0	38	-1.0	-46.08	331.71	0.34	-45.74
CCSCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799476	0	35	-1.0	-49.07	322.01	-0.31	-49.38
COCCOCCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004799477	0	39	-1.0	-52.68	334.87	-0.38	-53.06
COCCOCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004799478	0	39	-1.0	-49.44	331.09	1.05	-48.39
CCC=CC=CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799479	0	39	-1.0	-50.27	347.33	1.17	-49.10
COCCOCCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004799480	0	39	-1.0	-48.57	333.52	0.88	-47.69
COCCOCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004799481	0	40	-1.0	-48.71	348.57	0.83	-47.88
COCCOCCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004799482	0	35	-1.0	-49.43	316.36	-2.10	-51.53
COCCOCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004799483	0	36	-1.0	-52.61	323.05	0.44	-52.17
COCCOCCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004799484	0	37	-1.0	-50.16	322.18	-1.44	-51.60
C=CC1(C(=O)[N-]S(=O)(=O)CCOCCOC)CCC1	REAL250004799485	0	39	-1.0	-50.80	332.55	0.94	-49.86
COCCOCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004799486	0	39	-1.0	-51.19	336.12	0.97	-50.22
COCCOCCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004799487	0	33	-1.0	-49.02	306.09	-1.32	-50.34
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004799488	0	35	-1.0	-50.64	310.43	-1.67	-52.31
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004799489	0	39	-1.0	-49.78	330.50	0.89	-48.89
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004799490	0	32	-1.0	-47.36	301.00	-0.70	-48.06
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004799491	0	32	-1.0	-47.47	301.00	-0.70	-48.17
COCCOCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004799492	0	39	-1.0	-51.82	337.43	1.00	-50.82
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004799493	0	35	-1.0	-54.79	315.82	-0.48	-55.27
COCCOCCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004799494	0	38	-1.0	-47.42	329.92	0.42	-47.00
COCCOCCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004799495	0	37	-1.0	-47.68	321.76	-1.84	-49.52
COCCOCCS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004799496	0	38	-1.0	-48.88	320.23	0.49	-48.39
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004799497	0	39	-1.0	-50.88	330.00	-1.72	-52.60
COCCOCCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004799498	0	40	-1.0	-47.67	343.02	0.45	-47.22
COCCOCCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004799499	0	34	-1.0	-53.10	312.46	0.22	-52.88
C#CCOCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799500	0	34	-1.0	-52.32	317.84	-0.88	-53.20
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004799501	0	34	-1.0	-50.93	310.87	0.27	-50.66
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004799502	0	33	-1.0	-47.20	302.44	-4.92	-52.12
COCCOCCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004799503	0	39	-1.0	-50.17	339.49	1.08	-49.09
COCCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004799504	0	34	-1.0	-49.75	314.24	-3.89	-53.64
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC=C(Cl)O1	REAL250004799505	0	22	-1.0	-46.51	253.11	0.68	-45.83
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=CSC=C2)C=N1	REAL250004799506	0	29	-1.0	-53.94	289.66	1.11	-52.83
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCOCC1	REAL250004799507	0	29	-1.0	-48.32	269.23	-0.10	-48.42
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004799508	0	29	-1.0	-51.61	290.51	2.28	-49.33
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799509	0	26	-1.0	-49.47	274.48	2.55	-46.92
O=C(CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799510	0	28	-1.0	-47.15	282.44	2.82	-44.33
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799511	0	34	-1.0	-47.91	295.85	3.04	-44.87
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C1	REAL250004799512	0	31	-1.0	-48.85	297.43	3.43	-45.42
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C1F	REAL250004799513	0	28	-1.0	-49.97	280.33	2.88	-47.09
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=N1	REAL250004799514	0	28	-1.0	-46.21	280.74	-1.11	-47.32
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC2CCC1C2	REAL250004799515	0	32	-1.0	-50.13	281.84	2.61	-47.52
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC=C(F)C=C1	REAL250004799516	0	25	-1.0	-46.10	260.04	2.24	-43.86
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC=CN=C1	REAL250004799517	0	24	-1.0	-48.83	248.61	0.38	-48.45
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799518	0	25	-1.0	-47.17	266.24	1.87	-45.30
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC=CO1	REAL250004799519	0	22	-1.0	-51.53	236.06	0.06	-51.47
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)SC=C1	REAL250004799520	0	25	-1.0	-50.03	261.72	1.77	-48.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)S1	REAL250004799521	0	25	-1.0	-51.06	266.63	1.89	-49.17
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799522	0	26	-1.0	-51.09	268.59	1.45	-49.64
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C1	REAL250004799523	0	29	-1.0	-50.53	283.05	1.49	-49.04
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC=CC=C1F	REAL250004799524	0	25	-1.0	-56.08	258.19	2.25	-53.83
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC=CC=C1	REAL250004799525	0	25	-1.0	-52.19	253.65	2.17	-50.02
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799526	0	31	-1.0	-47.58	297.42	3.56	-44.02
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCCC1	REAL250004799527	0	31	-1.0	-48.64	278.17	2.32	-46.32
CCCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799528	0	30	-1.0	-46.98	280.51	2.10	-44.88
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CSC=C1	REAL250004799529	0	22	-1.0	-50.89	244.81	1.02	-49.87
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=CO1	REAL250004799530	0	25	-1.0	-50.85	255.98	0.89	-49.96
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799531	0	29	-1.0	-49.06	271.36	2.31	-46.75
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=COC=C1	REAL250004799532	0	22	-1.0	-51.66	236.38	0.06	-51.60
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799533	0	29	-1.0	-53.94	283.12	1.47	-52.47
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C1	REAL250004799534	0	26	-1.0	-45.61	274.45	2.57	-43.04
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCC1	REAL250004799535	0	28	-1.0	-48.65	259.07	1.65	-47.00
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799536	0	28	-1.0	-51.13	269.69	2.84	-48.29
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799537	0	31	-1.0	-51.70	291.07	3.50	-48.20
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CC(C)=C1	REAL250004799538	0	31	-1.0	-53.32	296.44	3.49	-49.83
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799539	0	34	-1.0	-47.43	301.70	3.15	-44.28
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC=CC(F)=C1	REAL250004799540	0	25	-1.0	-49.84	260.06	2.24	-47.60
O=C(CC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799541	0	28	-1.0	-45.19	282.44	2.82	-42.37
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC=CS1	REAL250004799542	0	22	-1.0	-50.19	244.82	1.09	-49.10
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799543	0	30	-1.0	-45.64	269.21	1.66	-43.98
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=NN1C	REAL250004799544	0	28	-1.0	-51.25	273.57	0.33	-50.92
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799545	0	31	-1.0	-45.39	299.65	0.55	-44.84
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004799546	0	27	-1.0	-55.77	271.08	0.88	-54.89
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C1	REAL250004799547	0	31	-1.0	-51.77	296.52	3.61	-48.16
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C(C)=C1	REAL250004799548	0	31	-1.0	-51.28	291.08	3.52	-47.76
O=C(CC1=CC=CC=C1F)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799549	0	28	-1.0	-51.55	281.44	2.79	-48.76
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799550	0	28	-1.0	-52.69	275.04	2.84	-49.85
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C1C	REAL250004799551	0	31	-1.0	-53.40	292.01	3.37	-50.03
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799552	0	30	-1.0	-47.11	276.58	1.84	-45.27
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=N1	REAL250004799553	0	25	-1.0	-50.64	258.04	-0.16	-50.80
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC=CCC1	REAL250004799554	0	29	-1.0	-48.00	270.01	2.21	-45.79
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C(C)O1	REAL250004799555	0	28	-1.0	-51.09	276.29	1.69	-49.40
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799556	0	31	-1.0	-48.87	292.77	3.24	-45.63
O=C(CN1C=CC=CC1=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799557	0	28	-1.0	-57.71	280.18	1.39	-56.32
N#CCSCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799558	0	23	-1.0	-50.15	259.89	0.84	-49.31
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799559	0	26	-1.0	-52.30	257.71	2.01	-50.29
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799560	0	26	-1.0	-43.33	265.51	-3.13	-46.46
CSC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799561	0	25	-1.0	-49.10	257.53	0.78	-48.32
CCSCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799562	0	28	-1.0	-44.95	282.22	1.90	-43.05
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004799563	0	28	-1.0	-52.00	279.45	1.67	-50.33
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=CC1=O	REAL250004799564	0	28	-1.0	-45.72	278.44	0.95	-44.77
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=NN1C	REAL250004799565	0	31	-1.0	-51.91	295.91	1.06	-50.85
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799566	0	28	-1.0	-45.51	278.15	-0.23	-45.74
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799567	0	32	-1.0	-49.13	293.92	0.87	-48.26
O=C([N-]S(=O)(=O)C1=CSC=C1)C1COCCO1	REAL250004799568	0	27	-1.0	-48.70	261.13	-0.83	-49.53
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799569	0	27	-1.0	-45.33	270.13	1.46	-43.87
COCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799570	0	28	-1.0	-48.40	271.19	-0.39	-48.79
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799571	0	28	-1.0	-50.15	270.81	0.81	-49.34
CCOCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799572	0	31	-1.0	-48.58	293.04	0.58	-48.00
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799573	0	31	-1.0	-45.47	291.82	0.56	-44.91
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799574	0	29	-1.0	-53.41	286.26	-0.24	-53.65
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799575	0	26	-1.0	-56.69	258.99	0.63	-56.06
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799576	0	29	-1.0	-47.77	288.40	0.91	-46.86
O=C(COCC1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799577	0	29	-1.0	-49.77	282.26	1.70	-48.07
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C1	REAL250004799578	0	28	-1.0	-52.07	275.04	2.85	-49.22
O=C(CC1CCCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799579	0	31	-1.0	-47.95	279.21	2.41	-45.54
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1C	REAL250004799580	0	31	-1.0	-51.85	286.52	3.38	-48.47
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799581	0	25	-1.0	-46.71	266.00	1.70	-45.01
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799582	0	36	-1.0	-46.90	313.54	3.88	-43.02
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799583	0	30	-1.0	-46.82	270.54	2.34	-44.48
CCCCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799584	0	33	-1.0	-46.78	302.01	2.88	-43.90
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799585	0	28	-1.0	-53.97	276.83	-1.91	-55.88
O=C(CC1CCCO1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799586	0	29	-1.0	-52.95	272.11	0.83	-52.12
COCCSCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799587	0	29	-1.0	-46.93	294.22	0.17	-46.76
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799588	0	29	-1.0	-46.85	282.10	0.46	-46.39
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799589	0	26	-1.0	-43.16	260.02	0.82	-42.34
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799590	0	29	-1.0	-43.12	278.79	1.52	-41.60
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799591	0	28	-1.0	-45.81	274.95	-1.71	-47.52
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004799592	0	25	-1.0	-52.22	257.98	0.89	-51.33
C=CCSCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799593	0	26	-1.0	-47.95	273.35	1.66	-46.29
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)OC=C1	REAL250004799594	0	25	-1.0	-52.04	253.95	0.74	-51.30
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C(C)O1	REAL250004799595	0	31	-1.0	-53.97	301.37	2.29	-51.68
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)N1C	REAL250004799596	0	29	-1.0	-52.71	277.02	2.49	-50.22
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799597	0	28	-1.0	-48.04	276.07	2.91	-45.13
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC(C2CC2)=NN1	REAL250004799598	0	29	-1.0	-45.75	286.63	0.54	-45.21
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C(C)N1C	REAL250004799599	0	32	-1.0	-58.06	298.01	2.65	-55.41
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799600	0	28	-1.0	-47.04	278.18	1.68	-45.36
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799601	0	27	-1.0	-46.57	274.74	0.91	-45.66
O=C(COC1CCCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799602	0	32	-1.0	-50.17	295.52	2.17	-48.00
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799603	0	31	-1.0	-45.57	295.54	-0.90	-46.47
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799604	0	28	-1.0	-46.66	278.42	0.73	-45.93
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799605	0	28	-1.0	-56.47	272.28	-0.21	-56.68
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799606	0	28	-1.0	-48.35	278.82	1.73	-46.62
CCCCSCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799607	0	31	-1.0	-47.75	303.54	2.68	-45.07
CSCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799608	0	22	-1.0	-47.81	239.08	0.21	-47.60
CSCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799609	0	25	-1.0	-44.80	260.75	1.01	-43.79
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799610	0	31	-1.0	-48.96	295.41	2.21	-46.75
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799611	0	29	-1.0	-57.68	280.96	2.74	-54.94
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799612	0	36	-1.0	-46.74	323.51	3.66	-43.08
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799613	0	31	-1.0	-45.74	296.99	0.31	-45.43
CCCSCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799614	0	28	-1.0	-47.88	282.04	1.90	-45.98
CC(=CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004799615	0	29	-1.0	-49.10	273.61	2.52	-46.58
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CC=N1	REAL250004799616	0	28	-1.0	-48.57	281.00	-1.12	-49.69
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CN1	REAL250004799617	0	27	-1.0	-60.30	277.17	-3.35	-63.65
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799618	0	33	-1.0	-49.91	297.01	3.69	-46.22
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799619	0	29	-1.0	-50.91	271.45	2.38	-48.53
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799620	0	28	-1.0	-47.00	274.51	0.89	-46.11
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=CSC=C2)C=N1	REAL250004799621	0	31	-1.0	-49.33	300.23	1.35	-47.98
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799622	0	31	-1.0	-50.66	287.29	1.48	-49.18
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799623	0	34	-1.0	-50.46	312.42	2.29	-48.17
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799624	0	31	-1.0	-48.82	288.68	2.63	-46.19
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799625	0	24	-1.0	-61.97	257.54	-3.18	-65.15
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799626	0	32	-1.0	-50.57	302.24	2.42	-48.15
CC(CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004799627	0	31	-1.0	-46.87	283.89	2.59	-44.28
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799628	0	28	-1.0	-49.72	270.87	0.86	-48.86
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799629	0	35	-1.0	-46.88	314.44	4.04	-42.84
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799630	0	29	-1.0	-49.12	284.90	1.49	-47.63
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C(=O)N1	REAL250004799631	0	28	-1.0	-66.19	277.83	-0.00	-66.19
COCCOCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799632	0	32	-1.0	-47.15	305.17	-0.93	-48.08
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CNC(=O)C1	REAL250004799633	0	26	-1.0	-44.22	256.54	-2.64	-46.86
CCCOCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799634	0	28	-1.0	-49.23	272.09	0.92	-48.31
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799635	0	34	-1.0	-49.99	313.81	2.39	-47.60
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799636	0	34	-1.0	-49.17	311.15	2.22	-46.95
COCCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799637	0	31	-1.0	-46.52	292.68	0.39	-46.13
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799638	0	32	-1.0	-49.71	305.12	2.17	-47.54
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)S1	REAL250004799639	0	24	-1.0	-49.35	261.73	-0.06	-49.41
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799640	0	28	-1.0	-50.16	265.62	0.54	-49.62
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799641	0	25	-1.0	-46.31	252.57	0.32	-45.99
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(C(F)(F)F)CC1	REAL250004799642	0	25	-1.0	-45.38	261.62	1.85	-43.53
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)C=N1	REAL250004799643	0	28	-1.0	-50.34	278.83	0.55	-49.79
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799644	0	31	-1.0	-47.43	296.32	1.74	-45.69
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799645	0	31	-1.0	-49.04	297.43	3.42	-45.62
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799646	0	30	-1.0	-48.78	270.67	1.46	-47.32
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCCCC1	REAL250004799647	0	34	-1.0	-48.62	289.32	2.80	-45.82
COC(C)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799648	0	28	-1.0	-49.09	268.83	0.40	-48.69
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCOCC1	REAL250004799649	0	32	-1.0	-47.35	283.04	0.31	-47.04
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799650	0	33	-1.0	-46.76	293.97	2.57	-44.19
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799651	0	36	-1.0	-47.11	311.26	3.08	-44.03
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799652	0	28	-1.0	-56.05	279.59	2.91	-53.14
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCOC1	REAL250004799653	0	29	-1.0	-46.23	269.19	-0.08	-46.31
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CSC=N1	REAL250004799654	0	21	-1.0	-54.05	239.34	-1.03	-55.08
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799655	0	35	-1.0	-49.12	301.32	3.36	-45.76
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799656	0	28	-1.0	-50.21	267.02	1.97	-48.24
O=C(CCCN1C=CC=N1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799657	0	31	-1.0	-54.02	299.90	1.54	-52.48
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)N=CO1	REAL250004799658	0	24	-1.0	-52.75	248.88	-2.60	-55.35
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCC1	REAL250004799659	0	31	-1.0	-49.60	278.40	2.17	-47.43
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1=O	REAL250004799660	0	28	-1.0	-69.36	276.99	1.28	-68.08
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=COC=N1	REAL250004799661	0	21	-1.0	-52.70	230.89	-3.42	-56.12
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799662	0	29	-1.0	-49.96	287.65	-2.50	-52.46
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799663	0	32	-1.0	-48.36	291.91	2.98	-45.38
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799664	0	36	-1.0	-47.31	314.24	3.01	-44.30
CCC(CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C(C)C	REAL250004799665	0	36	-1.0	-47.62	304.22	2.77	-44.85
COCC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799666	0	28	-1.0	-45.25	269.40	-0.47	-45.72
C=CCOCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799667	0	26	-1.0	-49.47	263.49	0.70	-48.77
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CC=C1F	REAL250004799668	0	28	-1.0	-46.59	280.33	2.87	-43.72
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799669	0	28	-1.0	-51.54	276.18	0.45	-51.09
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=N1	REAL250004799670	0	28	-1.0	-50.54	279.56	0.72	-49.82
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=N1	REAL250004799671	0	27	-1.0	-43.55	275.66	-3.14	-46.69
CCCCOCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799672	0	31	-1.0	-49.30	293.59	1.70	-47.60
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799673	0	32	-1.0	-46.64	286.93	0.65	-45.99
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799674	0	28	-1.0	-45.14	279.16	1.57	-43.57
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC2=CC=CC=C21	REAL250004799675	0	29	-1.0	-50.25	281.06	3.31	-46.94
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004799676	0	34	-1.0	-48.80	299.01	2.93	-45.87
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799677	0	28	-1.0	-46.95	269.13	2.11	-44.84
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799678	0	30	-1.0	-47.14	270.58	1.63	-45.51
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCSCC1	REAL250004799679	0	29	-1.0	-45.60	277.58	2.06	-43.54
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004799680	0	31	-1.0	-58.20	297.49	1.18	-57.02
CC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C(C)(C)C	REAL250004799681	0	33	-1.0	-46.34	282.48	2.00	-44.34
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799682	0	28	-1.0	-51.17	262.46	0.30	-50.87
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC2CCC1O2	REAL250004799683	0	30	-1.0	-45.68	269.41	0.10	-45.58
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799684	0	30	-1.0	-47.89	276.19	1.83	-46.06
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)N=NN1C	REAL250004799685	0	27	-1.0	-53.72	268.67	-1.16	-54.88
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799686	0	33	-1.0	-47.41	292.75	2.23	-45.18
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC=CC1	REAL250004799687	0	26	-1.0	-47.97	251.54	1.55	-46.42
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)N=CO1	REAL250004799688	0	27	-1.0	-53.37	270.36	-1.82	-55.19
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799689	0	35	-1.0	-49.17	313.13	3.67	-45.50
CSCCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799690	0	31	-1.0	-46.25	303.75	2.56	-43.69
O=C(CC1CCOC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799691	0	29	-1.0	-47.24	270.23	-0.18	-47.42
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004799692	0	34	-1.0	-49.07	292.49	2.77	-46.30
CC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1=CC=CO1	REAL250004799693	0	28	-1.0	-50.61	276.85	1.95	-48.66
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799694	0	28	-1.0	-48.56	281.46	2.91	-45.65
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799695	0	28	-1.0	-47.92	263.91	1.84	-46.08
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799696	0	33	-1.0	-45.76	283.43	2.15	-43.61
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004799697	0	31	-1.0	-51.90	298.77	2.78	-49.12
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799698	0	27	-1.0	-48.48	264.84	1.07	-47.41
CC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CCCC1	REAL250004799699	0	34	-1.0	-48.78	296.23	2.89	-45.89
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C(F)=C1	REAL250004799700	0	28	-1.0	-55.59	279.59	2.93	-52.66
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004799701	0	28	-1.0	-50.26	269.06	1.75	-48.51
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799702	0	25	-1.0	-50.26	261.69	1.71	-48.55
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)S1	REAL250004799703	0	23	-1.0	-44.12	266.44	1.67	-42.45
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004799704	0	28	-1.0	-52.87	275.87	1.56	-51.31
O=C(CCC1CCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799705	0	31	-1.0	-47.34	285.74	2.62	-44.72
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799706	0	32	-1.0	-48.66	305.94	1.15	-47.51
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=COCC1	REAL250004799707	0	24	-1.0	-49.52	243.77	-0.36	-49.88
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799708	0	24	-1.0	-41.81	255.64	0.93	-40.88
CC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004799709	0	28	-1.0	-47.55	266.49	1.90	-45.65
CC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1=CN(C)N=C1	REAL250004799710	0	31	-1.0	-52.32	297.74	1.09	-51.23
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799711	0	28	-1.0	-47.92	278.16	1.52	-46.40
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799712	0	36	-1.0	-49.09	305.11	2.73	-46.36
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799713	0	27	-1.0	-54.55	265.52	0.95	-53.60
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004799714	0	31	-1.0	-50.49	279.75	2.07	-48.42
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1(C)C	REAL250004799715	0	34	-1.0	-49.65	298.55	2.89	-46.76
CCOCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799716	0	28	-1.0	-44.94	271.54	-0.19	-45.13
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799717	0	32	-1.0	-48.41	291.46	0.56	-47.85
N#CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799718	0	23	-1.0	-47.43	265.76	1.48	-45.95
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004799719	0	28	-1.0	-49.60	261.25	1.61	-47.99
C=CCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799720	0	28	-1.0	-46.72	271.82	1.88	-44.84
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004799721	0	31	-1.0	-47.64	300.09	2.50	-45.14
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004799722	0	28	-1.0	-52.60	281.66	-1.23	-53.83
O=C(COC1CCOC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799723	0	30	-1.0	-49.08	286.01	-0.44	-49.52
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC12CCCC2	REAL250004799724	0	32	-1.0	-50.79	291.82	2.98	-47.81
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC(F)(F)C1	REAL250004799725	0	25	-1.0	-43.05	255.99	1.23	-41.82
CCCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004799726	0	31	-1.0	-50.86	290.41	2.51	-48.35
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799727	0	36	-1.0	-50.48	302.54	2.41	-48.07
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CCCC1	REAL250004799728	0	26	-1.0	-51.24	254.05	1.66	-49.58
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799729	0	26	-1.0	-56.76	262.82	1.68	-55.08
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799730	0	26	-1.0	-50.96	255.17	1.78	-49.18
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799731	0	32	-1.0	-51.21	290.13	1.70	-49.51
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCO1	REAL250004799732	0	29	-1.0	-51.23	270.70	-0.06	-51.29
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)COC1	REAL250004799733	0	29	-1.0	-49.62	270.30	-0.32	-49.94
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799734	0	31	-1.0	-47.95	287.18	0.26	-47.69
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799735	0	31	-1.0	-47.22	294.28	1.92	-45.30
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799736	0	27	-1.0	-48.26	270.85	0.97	-47.29
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799737	0	31	-1.0	-50.87	287.60	3.55	-47.32
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCNC(=O)C1	REAL250004799738	0	29	-1.0	-47.94	275.01	-1.67	-49.61
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799739	0	27	-1.0	-48.35	264.90	1.03	-47.32
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799740	0	31	-1.0	-48.87	280.21	2.42	-46.45
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC12CCC2	REAL250004799741	0	29	-1.0	-49.94	273.83	2.49	-47.45
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799742	0	33	-1.0	-47.61	286.60	2.32	-45.29
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CN=CC(F)=C1	REAL250004799743	0	24	-1.0	-44.26	255.03	0.44	-43.82
CCCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004799744	0	34	-1.0	-51.34	303.63	2.90	-48.44
CCC(=CC(=O)[N-]S(=O)(=O)C1=CSC=C1)CC	REAL250004799745	0	31	-1.0	-48.85	285.78	2.57	-46.28
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799746	0	27	-1.0	-49.21	270.06	1.03	-48.18
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004799747	0	34	-1.0	-47.67	299.63	3.05	-44.62
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004799748	0	32	-1.0	-50.25	291.31	3.02	-47.23
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004799749	0	31	-1.0	-50.32	280.27	2.23	-48.09
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCSC1	REAL250004799750	0	26	-1.0	-43.69	258.85	1.37	-42.32
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799751	0	27	-1.0	-50.86	271.42	0.98	-49.88
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799751	1	27	-1.0	-52.55	272.04	0.58	-51.97
CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004799752	0	28	-1.0	-48.47	262.47	1.66	-46.81
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799753	0	28	-1.0	-53.09	277.58	1.49	-51.60
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799754	0	30	-1.0	-45.15	287.81	1.08	-44.07
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799755	0	32	-1.0	-46.76	300.21	3.28	-43.48
CSC=CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799756	0	23	-1.0	-48.32	251.67	0.69	-47.63
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004799757	0	32	-1.0	-52.16	294.28	1.96	-50.20
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCC1	REAL250004799758	0	34	-1.0	-48.42	291.70	3.48	-44.94
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1F	REAL250004799759	0	28	-1.0	-56.74	278.49	2.88	-53.86
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799760	0	30	-1.0	-54.57	283.67	1.68	-52.89
O=C([N-]S(=O)(=O)C1=CSC=C1)C(C1CC1)C1CC1	REAL250004799761	0	32	-1.0	-47.28	294.16	3.80	-43.48
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799762	0	28	-1.0	-48.68	263.13	1.77	-46.91
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)N=C1	REAL250004799763	0	27	-1.0	-54.95	270.92	0.91	-54.04
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004799764	0	28	-1.0	-50.26	278.68	1.71	-48.55
CCCC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C(C)C	REAL250004799765	0	36	-1.0	-47.15	308.19	3.67	-43.48
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799766	0	32	-1.0	-52.64	298.24	3.50	-49.14
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799767	0	28	-1.0	-55.36	278.65	0.14	-55.22
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799768	0	36	-1.0	-47.43	313.76	3.85	-43.58
O=C([N-]S(=O)(=O)C1=CSC=C1)C1SCCS1	REAL250004799769	0	24	-1.0	-50.11	260.87	1.51	-48.60
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799770	0	31	-1.0	-45.87	288.05	0.17	-45.70
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799771	0	25	-1.0	-49.35	256.78	0.89	-48.46
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799772	0	28	-1.0	-49.34	276.57	1.58	-47.76
COCCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004799773	0	32	-1.0	-49.76	302.60	0.80	-48.96
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799774	0	28	-1.0	-45.26	276.06	2.91	-42.35
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799775	0	28	-1.0	-45.78	277.91	1.64	-44.14
CC1(OCC(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004799776	0	32	-1.0	-51.04	293.20	1.93	-49.11
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCCO1	REAL250004799777	0	29	-1.0	-51.31	270.26	1.16	-50.15
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004799778	0	29	-1.0	-50.81	270.30	2.33	-48.48
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799779	0	31	-1.0	-50.19	291.63	1.66	-48.53
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799780	0	28	-1.0	-48.70	263.13	1.77	-46.93
O=C([N-]S(=O)(=O)C1=CSC=C1)C12CCC(CC1)C2	REAL250004799781	0	32	-1.0	-50.78	284.31	2.57	-48.21
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCCS1	REAL250004799782	0	29	-1.0	-50.88	279.03	2.06	-48.82
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)COC1	REAL250004799783	0	26	-1.0	-44.88	253.15	-1.11	-45.99
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799784	0	31	-1.0	-49.06	275.09	2.16	-46.90
COCCCOCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799785	0	32	-1.0	-50.95	305.76	-0.01	-50.96
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799786	0	31	-1.0	-50.41	284.89	1.25	-49.16
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799787	0	34	-1.0	-47.11	309.86	0.90	-46.21
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CC(=O)N1	REAL250004799788	0	28	-1.0	-54.75	279.79	-0.34	-55.09
CSC(C)CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799789	0	31	-1.0	-48.52	298.49	2.31	-46.21
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799790	0	29	-1.0	-47.14	286.29	2.62	-44.52
COCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004799791	0	29	-1.0	-52.48	277.08	0.99	-51.49
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C(C)=N1	REAL250004799792	0	29	-1.0	-44.02	281.85	0.78	-43.24
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)OC=N1	REAL250004799793	0	24	-1.0	-48.71	248.73	-2.62	-51.33
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004799794	0	27	-1.0	-49.53	270.73	-1.88	-51.41
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799795	0	31	-1.0	-51.96	297.66	1.17	-50.79
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799796	0	21	-1.0	-41.16	247.84	0.93	-40.23
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799797	0	30	-1.0	-47.32	292.26	1.78	-45.54
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799798	0	29	-1.0	-44.03	286.06	-2.24	-46.27
CC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)=C1CCCC1	REAL250004799799	0	32	-1.0	-51.38	288.85	3.16	-48.22
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799800	0	30	-1.0	-46.39	292.30	1.80	-44.59
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799801	0	30	-1.0	-50.35	291.60	1.79	-48.56
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799802	0	27	-1.0	-46.06	277.33	0.36	-45.70
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799803	0	36	-1.0	-46.57	301.49	2.93	-43.64
CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCO1	REAL250004799804	0	32	-1.0	-48.30	290.41	0.66	-47.64
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004799805	0	31	-1.0	-48.62	280.60	2.27	-46.35
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC=[N+]([O-])C=C1	REAL250004799806	0	25	-1.0	-46.80	261.06	0.78	-46.02
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CN=CN=C1	REAL250004799807	0	23	-1.0	-43.70	243.55	0.18	-43.52
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799808	0	33	-1.0	-49.68	286.60	1.93	-47.75
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC12CCOC2	REAL250004799809	0	30	-1.0	-52.08	282.50	0.37	-51.71
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CCOCC1	REAL250004799810	0	27	-1.0	-49.93	260.71	-0.03	-49.96
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004799811	0	28	-1.0	-47.32	279.08	1.49	-45.83
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799812	0	29	-1.0	-49.49	286.62	2.80	-46.69
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCOC1	REAL250004799813	0	29	-1.0	-45.84	269.53	-0.44	-46.28
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C=CCCC1	REAL250004799814	0	29	-1.0	-48.69	269.63	2.22	-46.47
O=C(CN1CCOCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799815	0	31	-1.0	-47.15	282.50	-2.24	-49.39
COC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004799816	0	29	-1.0	-48.61	271.40	-0.15	-48.76
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799817	0	25	-1.0	-45.10	254.39	-2.53	-47.63
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799818	0	24	-1.0	-43.79	255.73	0.34	-43.45
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=NN1C	REAL250004799819	0	31	-1.0	-58.75	298.86	1.04	-57.71
CN1CCOCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799820	0	31	-1.0	-47.57	282.68	-2.54	-50.11
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCOC1	REAL250004799821	0	32	-1.0	-51.42	284.24	0.45	-50.97
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799822	0	32	-1.0	-48.56	307.79	3.40	-45.16
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004799823	0	34	-1.0	-48.75	300.22	2.80	-45.95
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=N1	REAL250004799824	0	31	-1.0	-50.17	301.06	1.47	-48.70
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799825	0	31	-1.0	-48.37	290.73	0.39	-47.98
C[C@H](C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1=CC=CC=C1	REAL250004799826	0	31	-1.0	-49.14	292.96	3.28	-45.86
C[C@@H](C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1=CC=CC=C1	REAL250004799827	0	31	-1.0	-49.11	292.93	3.29	-45.82
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799828	0	33	-1.0	-47.28	288.59	2.26	-45.02
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799829	0	34	-1.0	-48.62	313.31	1.32	-47.30
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799830	0	29	-1.0	-49.49	280.34	0.13	-49.36
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004799831	0	32	-1.0	-48.68	291.50	3.30	-45.38
COC1(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004799832	0	32	-1.0	-51.10	290.57	1.64	-49.46
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799833	0	32	-1.0	-45.76	286.06	0.63	-45.13
C#CCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799834	0	26	-1.0	-48.26	264.79	1.84	-46.42
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799835	0	30	-1.0	-50.35	291.60	1.79	-48.56
CC1(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004799836	0	28	-1.0	-47.34	266.93	1.82	-45.52
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799837	0	29	-1.0	-47.87	286.59	1.58	-46.29
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799838	0	30	-1.0	-46.86	272.47	1.81	-45.05
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCCC1	REAL250004799839	0	34	-1.0	-49.32	291.54	2.65	-46.67
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)C=N1	REAL250004799840	0	31	-1.0	-50.90	300.37	1.41	-49.49
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=N1	REAL250004799841	0	31	-1.0	-50.73	298.20	1.23	-49.50
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799842	0	27	-1.0	-51.65	271.08	1.17	-50.48
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004799843	0	29	-1.0	-47.77	283.71	-0.46	-48.23
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CO1	REAL250004799844	0	25	-1.0	-51.73	258.28	0.89	-50.84
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799845	0	25	-1.0	-54.90	255.10	-0.79	-55.69
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799846	0	34	-1.0	-49.08	299.19	2.95	-46.13
CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CO1	REAL250004799847	0	29	-1.0	-45.35	270.91	-0.14	-45.49
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799848	0	27	-1.0	-47.44	263.28	1.08	-46.36
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799849	0	28	-1.0	-46.60	274.38	1.17	-45.43
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CCCCCC1	REAL250004799850	0	32	-1.0	-51.57	284.63	2.97	-48.60
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799851	0	25	-1.0	-48.74	256.76	0.72	-48.02
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799852	0	27	-1.0	-46.34	272.21	-0.49	-46.83
COC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C(C)C	REAL250004799853	0	31	-1.0	-49.85	282.43	1.59	-48.26
CN1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1=O	REAL250004799854	0	29	-1.0	-52.11	278.70	-0.36	-52.47
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799855	0	34	-1.0	-49.83	295.19	2.65	-47.18
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CNC(=O)C1	REAL250004799856	0	29	-1.0	-44.19	276.26	-2.16	-46.35
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799857	0	31	-1.0	-46.10	297.69	1.11	-44.99
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(F)CCCC1	REAL250004799858	0	28	-1.0	-47.41	266.47	1.68	-45.73
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CO1	REAL250004799859	0	27	-1.0	-52.44	274.37	-1.92	-54.36
O=C(CC1C=CCCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799860	0	32	-1.0	-49.45	288.15	2.94	-46.51
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799861	0	29	-1.0	-55.66	282.10	1.24	-54.42
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799862	0	34	-1.0	-48.20	293.49	2.80	-45.40
CC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1=CC=CC=C1	REAL250004799863	0	31	-1.0	-49.11	292.96	3.28	-45.83
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC=NC=N1	REAL250004799864	0	23	-1.0	-48.89	244.48	0.08	-48.81
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799865	0	30	-1.0	-56.31	292.58	1.54	-54.77
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCC(F)C1	REAL250004799866	0	28	-1.0	-48.31	265.55	1.73	-46.58
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(F)CCC1	REAL250004799867	0	25	-1.0	-47.10	249.19	1.09	-46.01
CCOCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004799868	0	32	-1.0	-52.68	298.94	1.96	-50.72
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004799869	0	32	-1.0	-49.93	284.41	2.07	-47.86
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799870	0	36	-1.0	-49.83	308.10	2.70	-47.13
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1C[C@@H]1C(F)F	REAL250004799871	0	25	-1.0	-48.05	259.14	1.45	-46.60
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799872	0	33	-1.0	-47.82	297.68	2.61	-45.21
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799873	0	24	-1.0	-42.24	247.59	-1.09	-43.33
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCOCC1	REAL250004799874	0	32	-1.0	-47.19	280.76	0.44	-46.75
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799875	0	31	-1.0	-50.23	278.57	1.05	-49.18
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=NC=CS1	REAL250004799876	0	21	-1.0	-50.27	240.08	-0.90	-51.17
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C(C#N)O1	REAL250004799877	0	26	-1.0	-42.28	275.08	1.39	-40.89
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799878	0	28	-1.0	-39.38	268.49	1.28	-38.10
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799879	0	31	-1.0	-51.68	281.00	0.96	-50.72
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCC(F)(F)C1	REAL250004799880	0	28	-1.0	-48.40	271.92	1.82	-46.58
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CSC=C1)[NH+](C)C	REAL250004799881	0	36	0.0	-41.54	302.29	2.58	-38.96
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CSC=C1)N(C)C	REAL250004799881	1	35	-1.0	-46.23	297.69	0.17	-46.06
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=CO1	REAL250004799882	0	28	-1.0	-51.38	275.86	1.64	-49.74
O=C(CC1CCCOC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799883	0	32	-1.0	-48.97	286.85	0.67	-48.30
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799884	0	29	-1.0	-48.67	286.39	-0.08	-48.75
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=CN1C	REAL250004799885	0	29	-1.0	-57.21	278.01	2.14	-55.07
CC1COCCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799886	0	32	-1.0	-48.00	285.84	0.46	-47.54
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=NS1	REAL250004799887	0	24	-1.0	-52.96	260.57	0.32	-52.64
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=CO1	REAL250004799888	0	31	-1.0	-52.07	295.86	2.27	-49.80
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799889	0	30	-1.0	-49.20	291.55	1.80	-47.40
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=COC(C2CC2)=N1	REAL250004799890	0	28	-1.0	-52.79	284.35	-1.11	-53.90
CSC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004799891	0	29	-1.0	-47.73	285.19	2.12	-45.61
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004799892	0	27	-1.0	-45.78	282.02	0.73	-45.05
O=C(CCOCC(F)F)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799893	0	28	-1.0	-47.51	284.55	0.13	-47.38
O=C(CCC(F)F)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799894	0	24	-1.0	-45.90	250.17	0.81	-45.09
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799895	0	28	-1.0	-50.85	267.42	1.83	-49.02
O=C(CC1OCCCO1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799896	0	30	-1.0	-49.36	281.33	0.19	-49.17
O=C(CC1OCCO1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799897	0	27	-1.0	-49.82	263.13	-0.72	-50.54
COC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004799898	0	29	-1.0	-50.04	281.12	1.41	-48.63
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CC=N1	REAL250004799899	0	27	-1.0	-47.92	270.41	1.00	-46.92
CC(C)(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C(F)F	REAL250004799900	0	27	-1.0	-44.35	266.07	1.17	-43.18
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1C#N	REAL250004799901	0	26	-1.0	-49.07	276.42	-0.04	-49.11
COC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCC1	REAL250004799902	0	32	-1.0	-48.94	285.62	0.58	-48.36
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799903	0	30	-1.0	-56.11	294.71	2.99	-53.12
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799904	0	34	-1.0	-48.60	303.14	2.52	-46.08
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004799905	0	27	-1.0	-47.50	276.50	-3.11	-50.61
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799906	0	29	-1.0	-47.16	270.35	-0.17	-47.33
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=C(Cl)OC=C1	REAL250004799907	0	22	-1.0	-49.62	251.05	0.65	-48.97
CSC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004799908	0	26	-1.0	-48.41	270.46	1.73	-46.68
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799909	0	33	-1.0	-47.17	294.81	2.49	-44.68
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=C2CCCC2=CO1	REAL250004799910	0	29	-1.0	-54.68	281.46	1.98	-52.70
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799911	0	32	-1.0	-46.24	292.38	0.61	-45.63
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799912	0	29	-1.0	-49.02	280.38	0.12	-48.90
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004799913	0	31	-1.0	-48.68	277.70	1.99	-46.69
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CS1	REAL250004799914	0	25	-1.0	-51.56	266.66	1.83	-49.73
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1C	REAL250004799915	0	28	-1.0	-52.24	275.29	1.42	-50.82
O=C(COC(F)F)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799916	0	22	-1.0	-47.43	240.33	-0.49	-47.92
COCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004799917	0	32	-1.0	-52.24	292.54	1.19	-51.05
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004799918	0	24	-1.0	-50.02	252.39	-1.81	-51.83
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799919	0	28	-1.0	-53.14	280.23	1.49	-51.65
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)OC=C1	REAL250004799920	0	31	-1.0	-53.44	294.85	2.08	-51.36
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799921	0	31	-1.0	-45.85	296.22	2.01	-43.84
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC=CCC1	REAL250004799922	0	32	-1.0	-48.33	286.40	2.57	-45.76
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=CS1	REAL250004799923	0	25	-1.0	-50.39	262.94	1.81	-48.58
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799924	0	32	-1.0	-47.68	289.41	3.16	-44.52
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799925	0	29	-1.0	-45.25	287.06	1.57	-43.68
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799926	0	28	-1.0	-49.17	269.30	1.99	-47.18
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC1(F)F	REAL250004799927	0	22	-1.0	-46.74	239.53	0.71	-46.03
CC(C)(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CCC1	REAL250004799928	0	34	-1.0	-49.79	295.06	2.66	-47.13
O=C(CSC(F)F)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799929	0	22	-1.0	-45.92	252.23	0.61	-45.31
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799930	0	34	-1.0	-49.37	310.05	3.32	-46.05
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799931	0	30	-1.0	-49.42	283.48	0.39	-49.03
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799932	0	33	-1.0	-47.11	298.08	2.61	-44.50
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CS1	REAL250004799933	0	23	-1.0	-47.03	265.43	1.57	-45.46
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=NSC=C1	REAL250004799934	0	21	-1.0	-52.38	238.62	-0.50	-52.88
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799935	0	34	-1.0	-49.84	300.85	2.96	-46.88
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799936	0	27	-1.0	-51.87	276.60	1.36	-50.51
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799937	0	28	-1.0	-48.90	267.18	1.85	-47.05
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799938	0	30	-1.0	-50.23	285.67	0.46	-49.77
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=NN2CCCC2=C1	REAL250004799939	0	29	-1.0	-60.81	281.33	0.66	-60.15
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799940	0	34	-1.0	-49.72	292.83	3.02	-46.70
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C(C#N)N1	REAL250004799941	0	27	-1.0	-47.41	279.12	0.80	-46.61
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=C2CCCN2N=C1	REAL250004799942	0	29	-1.0	-54.16	281.82	0.64	-53.52
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799943	0	28	-1.0	-47.82	265.20	1.37	-46.45
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799944	0	30	-1.0	-54.40	279.48	1.58	-52.82
O=C(CSC1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799945	0	26	-1.0	-48.12	271.11	1.92	-46.20
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004799946	0	31	-1.0	-52.46	300.24	1.25	-51.21
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)C=NN1C	REAL250004799947	0	31	-1.0	-51.07	297.13	0.98	-50.09
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1C[C@@H]1C1CC1	REAL250004799948	0	29	-1.0	-49.41	280.21	2.80	-46.61
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004799949	0	27	-1.0	-50.16	274.20	-0.97	-51.13
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799950	0	30	-1.0	-54.49	291.67	-3.25	-57.74
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799951	0	31	-1.0	-48.46	285.60	2.06	-46.40
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799952	0	28	-1.0	-48.78	263.84	2.00	-46.78
CC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C(C)(F)F	REAL250004799953	0	27	-1.0	-52.88	264.12	1.22	-51.66
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799954	0	27	-1.0	-42.72	269.40	-0.23	-42.95
N#CCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799955	0	25	-1.0	-50.37	258.37	1.06	-49.31
O=C([N-]S(=O)(=O)C1=CSC=C1)C(F)=C1CCCC1	REAL250004799956	0	29	-1.0	-48.56	277.47	2.45	-46.11
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC2CCC1CC2	REAL250004799957	0	35	-1.0	-49.54	294.33	3.16	-46.38
N#CC1(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004799958	0	26	-1.0	-55.41	263.98	1.40	-54.01
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004799959	0	25	-1.0	-50.46	266.46	1.76	-48.70
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799960	0	31	-1.0	-50.20	287.13	1.31	-48.89
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004799961	0	25	-1.0	-58.44	257.49	-0.18	-58.62
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=C(C2CC2)OC=N1	REAL250004799962	0	28	-1.0	-54.90	280.66	-1.03	-55.93
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=C(F)C=CS1	REAL250004799963	0	22	-1.0	-54.18	249.91	1.15	-53.03
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799964	0	34	-1.0	-47.95	303.47	0.72	-47.23
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799965	0	31	-1.0	-49.25	290.80	2.77	-46.48
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CN=CS1	REAL250004799966	0	21	-1.0	-48.40	239.78	-0.77	-49.17
COC(C)(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004799967	0	32	-1.0	-47.10	288.12	1.57	-45.53
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C(C)O1	REAL250004799968	0	27	-1.0	-53.18	272.44	-1.83	-55.01
O=C(CCCC1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799969	0	31	-1.0	-47.15	290.63	2.89	-44.26
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799970	0	29	-1.0	-51.89	287.39	0.76	-51.13
CC(C)(CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004799971	0	34	-1.0	-45.49	292.91	2.92	-42.57
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=C(C2CC2)N=CO1	REAL250004799972	0	28	-1.0	-50.80	280.31	-0.98	-51.78
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(F)CCCCC1	REAL250004799973	0	31	-1.0	-47.91	282.95	2.27	-45.64
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004799974	0	25	-1.0	-52.16	270.44	0.56	-51.60
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCSC1	REAL250004799975	0	29	-1.0	-45.79	277.97	2.04	-43.75
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=NN2CCOC2=C1	REAL250004799976	0	27	-1.0	-55.54	272.27	-2.24	-57.78
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799977	0	28	-1.0	-47.62	268.33	1.99	-45.63
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)N=N1	REAL250004799978	0	24	-1.0	-52.89	253.00	-1.66	-54.55
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CON=C1C1CC1	REAL250004799979	0	28	-1.0	-47.05	281.86	1.70	-45.35
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799980	0	25	-1.0	-50.32	252.79	1.68	-48.64
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)C=N1	REAL250004799981	0	30	-1.0	-48.99	292.46	1.58	-47.41
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799982	0	29	-1.0	-46.86	279.90	2.06	-44.80
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799983	0	34	-1.0	-50.44	304.34	0.53	-49.91
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(F)CCOC1	REAL250004799984	0	26	-1.0	-45.80	256.20	-0.92	-46.72
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(CCF)CC1	REAL250004799985	0	28	-1.0	-47.49	275.51	1.88	-45.61
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=CN1C	REAL250004799986	0	32	-1.0	-58.08	299.48	2.86	-55.22
CC(C)(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004799987	0	31	-1.0	-49.26	279.97	2.23	-47.03
CC1(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCC1	REAL250004799988	0	34	-1.0	-46.91	293.71	2.87	-44.04
N#CCCCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799989	0	31	-1.0	-52.18	301.36	2.62	-49.56
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004799990	0	32	-1.0	-46.59	297.61	0.98	-45.61
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(C2CCC2)CCC1	REAL250004799991	0	35	-1.0	-48.46	300.58	3.69	-44.77
CC1(C)CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004799992	0	35	-1.0	-51.06	305.33	3.32	-47.74
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004799993	0	32	-1.0	-50.82	290.22	2.99	-47.83
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)N=N1	REAL250004799994	0	26	-1.0	-53.36	266.16	-0.22	-53.58
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004799995	0	30	-1.0	-52.83	274.10	0.21	-52.62
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004799996	0	36	-1.0	-46.83	319.58	3.39	-43.44
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCCO1	REAL250004799997	0	32	-1.0	-48.55	283.66	0.70	-47.85
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004799998	0	31	-1.0	-51.30	284.83	1.70	-49.60
CC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CCC1	REAL250004799999	0	31	-1.0	-48.26	282.85	2.43	-45.83
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800000	0	30	-1.0	-45.85	282.85	2.60	-43.25
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800001	0	34	-1.0	-50.78	301.71	1.91	-48.87
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800002	0	28	-1.0	-58.72	275.94	0.50	-58.22
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800003	0	36	-1.0	-47.20	309.35	3.61	-43.59
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)N(C)N=C1	REAL250004800004	0	28	-1.0	-46.69	270.94	1.00	-45.69
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800005	0	34	-1.0	-46.20	300.81	0.87	-45.33
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCC(F)CC1	REAL250004800006	0	31	-1.0	-45.51	284.54	2.40	-43.11
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004800007	0	30	-1.0	-55.94	291.74	1.68	-54.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)N=C1C	REAL250004800008	0	30	-1.0	-56.38	288.81	1.44	-54.94
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800009	0	28	-1.0	-45.98	277.17	2.01	-43.97
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCC1	REAL250004800010	0	35	-1.0	-49.20	308.37	3.80	-45.40
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004800011	0	24	-1.0	-43.07	255.48	0.91	-42.16
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC2C=CC1C2	REAL250004800012	0	30	-1.0	-49.42	274.56	2.52	-46.90
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=CN1	REAL250004800013	0	32	-1.0	-56.90	301.12	2.02	-54.88
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800014	0	34	-1.0	-50.57	302.66	1.78	-48.79
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCC2CC2C1	REAL250004800015	0	32	-1.0	-48.39	285.30	2.96	-45.43
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC12CC2	REAL250004800016	0	26	-1.0	-49.73	258.97	2.03	-47.70
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800017	0	28	-1.0	-48.13	274.82	2.89	-45.24
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1(F)F	REAL250004800018	0	25	-1.0	-47.90	257.14	1.41	-46.49
CC(CC(=O)[N-]S(=O)(=O)C1=CSC=C1)N1C=CC=N1	REAL250004800019	0	31	-1.0	-46.78	292.96	1.20	-45.58
O=C([N-]S(=O)(=O)C1=CSC=C1)C(F)=C1CCC1	REAL250004800020	0	26	-1.0	-49.08	261.48	1.85	-47.23
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800021	0	34	-1.0	-48.04	294.33	2.88	-45.16
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCC(F)C1	REAL250004800022	0	31	-1.0	-48.46	284.54	2.40	-46.06
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1(F)Cl	REAL250004800023	0	25	-1.0	-44.58	267.18	1.73	-42.85
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1F	REAL250004800024	0	25	-1.0	-53.19	250.91	1.33	-51.86
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800025	0	31	-1.0	-47.21	281.28	1.91	-45.30
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004800026	0	35	-1.0	-48.79	307.65	3.39	-45.40
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC2(CCC2)C1	REAL250004800027	0	32	-1.0	-48.86	291.59	2.91	-45.95
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004800028	0	28	-1.0	-55.39	279.21	-0.40	-55.79
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004800029	0	28	-1.0	-58.76	278.80	0.68	-58.08
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800030	0	32	-1.0	-49.66	294.93	3.04	-46.62
COC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004800031	0	26	-1.0	-48.73	258.71	-0.55	-49.28
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCC(=O)C1	REAL250004800032	0	27	-1.0	-45.47	263.02	0.76	-44.71
COCC1(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004800033	0	32	-1.0	-48.17	299.71	0.88	-47.29
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004800034	0	28	-1.0	-56.81	278.04	0.52	-56.29
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(CF)CCC1	REAL250004800035	0	28	-1.0	-51.96	266.36	1.98	-49.98
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)N=N1	REAL250004800036	0	28	-1.0	-52.24	287.37	-0.24	-52.48
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004800037	0	26	-1.0	-48.97	269.04	0.53	-48.44
N#CCCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800038	0	28	-1.0	-47.97	279.87	1.84	-46.13
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(CF)CC1	REAL250004800039	0	25	-1.0	-44.91	250.95	1.31	-43.60
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800040	0	29	-1.0	-50.93	283.09	2.37	-48.56
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004800041	0	34	-1.0	-48.45	299.02	2.93	-45.52
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=CN1	REAL250004800042	0	32	-1.0	-57.19	299.71	1.83	-55.36
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1C[C@H]1C1CCC1	REAL250004800043	0	32	-1.0	-49.92	296.79	3.32	-46.60
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004800044	0	33	-1.0	-49.34	289.32	3.07	-46.27
CC(CC(=O)[N-]S(=O)(=O)C1=CSC=C1)N1C=CN=C1	REAL250004800045	0	31	-1.0	-43.28	293.57	2.71	-40.57
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004800046	0	31	-1.0	-57.33	299.57	1.39	-55.94
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@]12C[C@H]1COC2	REAL250004800047	0	27	-1.0	-50.50	262.63	-0.23	-50.73
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC1C1CCCC1	REAL250004800048	0	35	-1.0	-51.55	306.90	3.67	-47.88
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800049	0	33	-1.0	-49.03	292.17	2.22	-46.81
CC(=CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C(C)(C)C	REAL250004800050	0	34	-1.0	-49.59	300.03	2.73	-46.86
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=CSC=C2)N=N1	REAL250004800051	0	28	-1.0	-56.44	286.68	-0.17	-56.61
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC2CC2C1	REAL250004800052	0	29	-1.0	-49.21	269.28	2.38	-46.83
CC(=CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C1=CC=CO1	REAL250004800053	0	29	-1.0	-48.57	285.51	2.14	-46.43
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCC2CC21	REAL250004800054	0	32	-1.0	-48.92	285.26	2.88	-46.04
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC=C(CF)C=C1	REAL250004800055	0	28	-1.0	-51.43	281.62	2.99	-48.44
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800056	0	28	-1.0	-48.01	281.17	2.25	-45.76
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)OC=C1	REAL250004800057	0	28	-1.0	-50.15	277.33	1.53	-48.62
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CN=C2CCCN12	REAL250004800058	0	29	-1.0	-54.87	281.43	1.54	-53.33
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800059	0	33	-1.0	-46.59	302.75	2.62	-43.97
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C(N)=N1	REAL250004800060	0	28	-1.0	-43.97	275.37	-0.74	-44.71
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800061	0	31	-1.0	-47.11	296.19	2.25	-44.86
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800062	0	31	-1.0	-48.37	278.50	2.15	-46.22
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800063	0	32	-1.0	-52.42	286.43	2.03	-50.39
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CN(C2CC2)N=N1	REAL250004800064	0	28	-1.0	-52.55	282.83	-0.12	-52.67
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004800065	0	28	-1.0	-46.12	278.45	1.95	-44.17
O=C(COCC(F)F)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800066	0	25	-1.0	-54.91	263.60	0.43	-54.48
CCCC=CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800067	0	28	-1.0	-48.99	272.19	1.92	-47.07
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004800068	0	35	-1.0	-48.99	307.26	3.18	-45.81
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=NC=CC=C1F	REAL250004800069	0	24	-1.0	-58.66	254.03	0.35	-58.31
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800070	0	25	-1.0	-51.74	255.24	0.75	-50.99
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800071	0	29	-1.0	-47.96	279.46	-0.68	-48.64
CC(CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C1=CC=CO1	REAL250004800072	0	31	-1.0	-46.50	294.84	2.26	-44.24
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800073	0	34	-1.0	-50.73	308.79	2.23	-48.50
COC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004800074	0	29	-1.0	-50.72	276.18	0.02	-50.70
CCOC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004800075	0	32	-1.0	-51.25	298.31	2.38	-48.87
O=C(C=CC1=CC=CS1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800076	0	26	-1.0	-50.16	276.22	2.35	-47.81
CC(CF)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800077	0	24	-1.0	-42.50	242.35	0.55	-41.95
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CN(C2CC2)N=C1	REAL250004800078	0	29	-1.0	-50.79	287.68	1.37	-49.42
O=C(CC1=CSC=N1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800079	0	24	-1.0	-52.29	259.51	-0.07	-52.36
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1COC(=O)N1	REAL250004800080	0	24	-1.0	-46.12	248.41	-3.62	-49.74
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCC2(CC2)C1	REAL250004800081	0	35	-1.0	-49.05	309.59	3.62	-45.43
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800082	0	31	-1.0	-46.82	295.88	1.93	-44.89
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800083	0	28	-1.0	-47.74	276.88	2.30	-45.44
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800083	1	29	0.0	-43.89	281.36	2.84	-41.05
CCOC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004800084	0	32	-1.0	-49.18	293.25	0.81	-48.37
COC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CCC1	REAL250004800085	0	32	-1.0	-49.74	295.04	2.09	-47.65
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004800086	0	27	-1.0	-47.84	262.52	-0.10	-47.94
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004800087	0	29	-1.0	-48.54	270.26	2.39	-46.15
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCC2(CC2)CC1	REAL250004800088	0	35	-1.0	-48.30	309.55	3.62	-44.68
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC2(CC2)C1	REAL250004800089	0	29	-1.0	-48.29	275.10	2.45	-45.84
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800090	0	28	-1.0	-51.25	278.00	0.66	-50.59
CCOC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C(C)C	REAL250004800091	0	34	-1.0	-50.10	309.34	2.28	-47.82
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800092	0	31	-1.0	-44.69	281.79	-0.59	-45.28
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800093	0	24	-1.0	-45.19	250.12	0.12	-45.07
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800094	0	27	-1.0	-45.67	271.60	0.85	-44.82
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004800095	0	29	-1.0	-48.46	288.39	2.38	-46.08
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800096	0	31	-1.0	-45.54	288.90	-1.08	-46.62
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1CCC(=O)O1	REAL250004800097	0	25	-1.0	-53.82	254.35	1.06	-52.76
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800098	0	27	-1.0	-46.21	267.38	-0.97	-47.18
O=C([N-]S(=O)(=O)C1=CSC=C1)C12CC1CCCC2	REAL250004800099	0	32	-1.0	-51.34	285.59	2.89	-48.45
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(C(F)F)CCC1	REAL250004800100	0	28	-1.0	-53.25	271.97	2.07	-51.18
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800101	0	31	-1.0	-51.42	284.32	1.23	-50.19
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC(C2CC2)C1	REAL250004800102	0	32	-1.0	-49.97	295.37	3.24	-46.73
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(F)CCOCC1	REAL250004800103	0	29	-1.0	-46.65	274.24	-0.10	-46.75
CC1C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1C1CC1	REAL250004800104	0	32	-1.0	-49.06	293.74	3.35	-45.71
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCC12CC2	REAL250004800105	0	32	-1.0	-50.50	289.64	2.82	-47.68
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC2CCC1C2	REAL250004800106	0	35	-1.0	-51.94	297.02	2.93	-49.01
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800107	0	31	-1.0	-45.28	287.73	1.51	-43.77
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC=CN=N1	REAL250004800108	0	23	-1.0	-53.00	244.51	-0.83	-53.83
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800109	0	28	-1.0	-61.30	276.98	0.85	-60.45
CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C(C)O1	REAL250004800110	0	32	-1.0	-46.45	288.27	0.50	-45.95
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC2CC1C1CC12	REAL250004800111	0	33	-1.0	-49.26	279.62	2.75	-46.51
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C(C)=N1	REAL250004800112	0	31	-1.0	-51.65	297.69	1.32	-50.33
COCC=CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800113	0	26	-1.0	-49.99	262.96	-0.58	-50.57
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CO1	REAL250004800114	0	23	-1.0	-44.19	257.18	0.58	-43.61
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800115	0	24	-1.0	-53.87	249.36	-0.03	-53.90
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800116	0	32	-1.0	-50.08	295.63	3.26	-46.82
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1C	REAL250004800117	0	31	-1.0	-51.33	295.40	1.20	-50.13
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004800118	0	23	-1.0	-51.38	247.31	-2.25	-53.63
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CN=C(C2CC2)O1	REAL250004800119	0	28	-1.0	-50.26	284.01	-0.47	-50.73
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004800120	0	27	-1.0	-50.05	273.44	-1.64	-51.69
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004800121	0	25	-1.0	-51.71	257.95	0.75	-50.96
O=C(CC1CCNC1=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800122	0	29	-1.0	-61.89	275.00	-0.58	-62.47
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800123	0	28	-1.0	-48.83	273.37	-2.42	-51.25
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)NC=N1	REAL250004800124	0	25	-1.0	-49.11	252.76	0.12	-48.99
CN1C=NC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CC1=O	REAL250004800125	0	27	-1.0	-57.60	274.75	0.56	-57.04
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800126	0	33	-1.0	-46.97	292.04	3.10	-43.87
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C2(CC2)C12CC2	REAL250004800127	0	30	-1.0	-51.45	291.45	3.51	-47.94
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCC=CCC1	REAL250004800128	0	32	-1.0	-47.90	284.20	2.82	-45.08
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1C	REAL250004800129	0	32	-1.0	-57.22	299.99	3.04	-54.18
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC(F)(F)C1	REAL250004800130	0	28	-1.0	-50.02	272.73	1.77	-48.25
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC(=O)N1	REAL250004800131	0	29	-1.0	-46.94	277.15	-1.72	-48.66
O=C(C=CC1=CSC=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800132	0	26	-1.0	-50.13	276.05	2.22	-47.91
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800133	0	32	-1.0	-47.87	300.51	3.58	-44.29
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800134	0	31	-1.0	-45.17	277.87	2.06	-43.11
O=C(COC1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800135	0	26	-1.0	-50.28	260.94	0.90	-49.38
CC1COC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004800136	0	29	-1.0	-51.49	272.82	0.98	-50.51
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004800137	0	32	-1.0	-47.82	290.56	2.77	-45.05
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCC=CCCC1	REAL250004800138	0	35	-1.0	-47.76	295.53	3.23	-44.53
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC=NN1C1CC1	REAL250004800139	0	29	-1.0	-48.20	283.94	1.96	-46.24
CC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CCCO1	REAL250004800140	0	32	-1.0	-49.40	284.35	1.64	-47.76
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(C2CC2)CCC1	REAL250004800141	0	32	-1.0	-49.71	286.21	3.00	-46.71
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(C2CC2)CC1	REAL250004800142	0	29	-1.0	-49.49	270.70	2.77	-46.72
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800143	0	28	-1.0	-54.89	281.76	1.21	-53.68
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800144	0	32	-1.0	-49.17	288.25	2.72	-46.45
C#CCSCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800145	0	24	-1.0	-49.46	266.32	1.62	-47.84
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=NC=CC=N1	REAL250004800146	0	23	-1.0	-58.05	245.11	-0.54	-58.59
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C2CCC(=O)C21	REAL250004800147	0	28	-1.0	-50.38	272.46	1.50	-48.88
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800148	0	32	-1.0	-54.12	295.44	1.37	-52.75
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800149	0	24	-1.0	-46.49	251.00	0.16	-46.33
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800150	0	26	-1.0	-44.99	266.95	-0.08	-45.07
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@]12C[C@H]1CCC2	REAL250004800151	0	29	-1.0	-51.33	271.99	2.34	-48.99
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004800152	0	29	-1.0	-58.89	290.49	2.71	-56.18
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800153	0	32	-1.0	-48.05	287.96	2.95	-45.10
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC[C@@H]2C[C@@H]2CC1	REAL250004800154	0	35	-1.0	-48.25	301.34	3.57	-44.68
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=CCC1	REAL250004800155	0	29	-1.0	-49.38	271.40	2.08	-47.30
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004800156	0	34	-1.0	-51.23	311.92	3.29	-47.94
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)=NO1	REAL250004800157	0	27	-1.0	-54.87	272.18	0.95	-53.92
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004800158	0	27	-1.0	-48.40	272.95	0.94	-47.46
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800159	0	31	-1.0	-46.11	287.56	2.37	-43.74
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800160	0	32	-1.0	-46.04	293.13	0.70	-45.34
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=NC=N1	REAL250004800161	0	27	-1.0	-48.32	276.79	-1.47	-49.79
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004800162	0	27	-1.0	-51.33	276.64	-3.23	-54.56
CC(C)(CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C(F)F	REAL250004800163	0	30	-1.0	-43.92	279.19	1.83	-42.09
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800164	0	29	-1.0	-48.98	280.33	0.13	-48.85
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC=C(F)O1	REAL250004800165	0	22	-1.0	-45.54	242.49	0.18	-45.36
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCCC1F	REAL250004800166	0	31	-1.0	-51.03	283.39	2.39	-48.64
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C(C)=C1	REAL250004800167	0	30	-1.0	-54.52	286.96	1.58	-52.94
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC=CC1	REAL250004800168	0	29	-1.0	-48.47	271.17	2.07	-46.40
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)COC1	REAL250004800169	0	32	-1.0	-50.13	283.71	0.06	-50.07
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C1C	REAL250004800170	0	30	-1.0	-56.03	288.21	1.46	-54.57
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=N1	REAL250004800171	0	29	-1.0	-50.29	292.36	1.26	-49.03
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)N=N1	REAL250004800172	0	27	-1.0	-59.88	272.06	-0.69	-60.57
C[C@@H](C(=O)[N-]S(=O)(=O)C1=CSC=C1)N1C=NN=N1	REAL250004800173	0	26	-1.0	-39.35	262.29	-0.59	-39.94
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800174	0	28	-1.0	-48.22	275.63	-1.91	-50.13
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004800175	0	30	-1.0	-49.15	278.05	0.62	-48.53
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800176	0	34	-1.0	-47.37	309.13	3.25	-44.12
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1CCC[C@H]1C1CC1	REAL250004800177	0	35	-1.0	-50.73	307.45	3.67	-47.06
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800178	0	32	-1.0	-53.89	291.30	0.85	-53.04
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC2CCCC21	REAL250004800179	0	32	-1.0	-50.40	285.22	2.80	-47.60
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCC2CC2CC1	REAL250004800180	0	35	-1.0	-48.62	292.50	3.28	-45.34
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800181	0	35	-1.0	-47.20	301.96	3.46	-43.74
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CCCOCC1	REAL250004800182	0	30	-1.0	-49.81	276.57	0.67	-49.14
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004800183	0	35	-1.0	-51.56	305.35	3.33	-48.23
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800184	0	28	-1.0	-49.94	280.84	1.51	-48.43
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC=C(C2CC2)O1	REAL250004800185	0	29	-1.0	-52.52	289.46	2.48	-50.04
CC1(CCC(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004800186	0	31	-1.0	-47.28	285.47	2.47	-44.81
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCC1F	REAL250004800187	0	25	-1.0	-52.29	247.17	1.18	-51.11
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004800188	0	33	-1.0	-51.61	291.11	3.39	-48.22
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800189	0	35	-1.0	-49.36	304.12	3.33	-46.03
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004800190	0	28	-1.0	-70.00	278.50	1.68	-68.32
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800191	0	29	-1.0	-50.44	285.95	3.27	-47.17
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004800192	0	35	-1.0	-49.25	296.43	3.35	-45.90
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800193	0	27	-1.0	-47.54	272.83	0.75	-46.79
COC1(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004800194	0	29	-1.0	-51.51	276.66	1.43	-50.08
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800195	0	35	-1.0	-47.58	303.61	3.66	-43.92
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004800196	0	24	-1.0	-45.88	261.38	0.29	-45.59
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1C[C@H]1CF	REAL250004800197	0	25	-1.0	-49.34	254.49	1.36	-47.98
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800198	0	27	-1.0	-43.01	261.44	1.06	-41.95
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC=CCO1	REAL250004800199	0	27	-1.0	-50.73	262.07	1.03	-49.70
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800200	0	28	-1.0	-46.00	270.56	1.93	-44.07
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800201	0	31	-1.0	-47.17	293.17	2.54	-44.63
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800202	0	23	-1.0	-43.33	247.51	0.98	-42.35
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800203	0	31	-1.0	-48.24	292.99	0.05	-48.19
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1=CSC=C1	REAL250004800204	0	26	-1.0	-48.80	266.61	0.95	-47.85
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800205	0	23	-1.0	-56.00	243.49	0.86	-55.14
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800206	0	28	-1.0	-46.73	271.94	1.76	-44.97
CCC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C(C)C	REAL250004800207	0	33	-1.0	-46.96	286.89	2.88	-44.08
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=COC2=C1COC2	REAL250004800208	0	27	-1.0	-50.93	272.46	-0.49	-51.42
N#CC1=CN(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)N=C1	REAL250004800209	0	26	-1.0	-49.71	277.50	0.65	-49.06
CC(=CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C(C)C	REAL250004800210	0	31	-1.0	-49.13	284.00	2.34	-46.79
O=C(CCC1=CON=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800211	0	27	-1.0	-45.82	272.41	0.96	-44.86
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C2CCOCC21	REAL250004800212	0	30	-1.0	-50.21	279.86	0.69	-49.52
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C(C)O1	REAL250004800213	0	31	-1.0	-51.78	297.77	2.47	-49.31
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C(C)O1	REAL250004800214	0	31	-1.0	-50.95	297.77	2.48	-48.47
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800215	0	29	-1.0	-45.65	271.87	-0.03	-45.68
CC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)=C1CC1	REAL250004800216	0	26	-1.0	-51.02	260.90	2.10	-48.92
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)OC=N1	REAL250004800217	0	27	-1.0	-49.23	270.21	-1.89	-51.12
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)N=CS1	REAL250004800218	0	24	-1.0	-53.96	257.62	-0.21	-54.17
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004800219	0	34	-1.0	-50.09	298.40	2.49	-47.60
CSC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C(C)C	REAL250004800220	0	31	-1.0	-48.68	289.24	1.94	-46.74
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC(F)C1	REAL250004800221	0	25	-1.0	-48.74	249.38	1.16	-47.58
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CC(C)=N1	REAL250004800222	0	30	-1.0	-48.79	292.02	1.61	-47.18
CCC(F)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800223	0	24	-1.0	-46.01	243.98	0.58	-45.43
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004800224	0	31	-1.0	-49.98	276.74	2.04	-47.94
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800225	0	29	-1.0	-57.13	280.75	1.40	-55.73
C#CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCC1	REAL250004800226	0	30	-1.0	-50.25	284.19	2.57	-47.68
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC(C#N)C1	REAL250004800227	0	29	-1.0	-45.73	277.79	1.67	-44.06
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(N2C=CN=N2)CC1	REAL250004800228	0	28	-1.0	-44.92	278.65	0.35	-44.57
O=C([N-]S(=O)(=O)C1=CSC=C1)C12CCC(CC1)CC2	REAL250004800229	0	35	-1.0	-50.93	298.62	3.10	-47.83
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800230	0	34	-1.0	-48.48	304.21	1.39	-47.09
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800231	0	28	-1.0	-48.53	276.28	0.27	-48.26
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCO1	REAL250004800232	0	27	-1.0	-49.23	260.67	0.45	-48.78
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004800233	0	31	-1.0	-58.47	300.30	1.43	-57.04
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800234	0	29	-1.0	-52.64	278.66	2.98	-49.66
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800235	0	25	-1.0	-47.90	253.70	-3.40	-51.30
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800236	0	29	-1.0	-47.97	278.86	-1.73	-49.70
N#CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC12CCC2	REAL250004800237	0	30	-1.0	-46.24	293.62	2.73	-43.51
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800238	0	23	-1.0	-48.19	246.34	-1.06	-49.25
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)C3=CSC=C3)C[C@@H]21	REAL250004800239	0	35	-1.0	-50.01	304.52	3.36	-46.65
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800240	0	31	-1.0	-47.17	288.97	2.51	-44.66
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800241	0	28	-1.0	-54.54	276.28	0.93	-53.61
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800242	0	30	-1.0	-49.00	294.54	1.52	-47.48
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC(=O)C1	REAL250004800243	0	30	-1.0	-50.11	281.27	1.24	-48.87
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800244	0	36	-1.0	-47.91	312.00	3.17	-44.74
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C(F)(F)C12CC2	REAL250004800245	0	26	-1.0	-48.12	271.98	2.17	-45.95
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004800246	0	28	-1.0	-48.97	278.18	-0.36	-49.33
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800247	0	26	-1.0	-49.51	261.57	1.95	-47.56
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800248	0	27	-1.0	-48.37	267.15	-2.81	-51.18
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004800249	0	31	-1.0	-49.97	298.74	0.83	-49.14
CN1N=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C1F	REAL250004800250	0	25	-1.0	-50.23	263.96	-0.24	-50.47
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1(F)F	REAL250004800251	0	28	-1.0	-46.52	273.06	1.86	-44.66
O=C([N-]S(=O)(=O)C1=CSC=C1)C(F)CC1CC1	REAL250004800252	0	28	-1.0	-46.03	275.88	2.14	-43.89
O=C([N-]S(=O)(=O)C1=CSC=C1)C1COC(=O)N1	REAL250004800253	0	24	-1.0	-46.19	248.44	-3.63	-49.82
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1COC(=O)N1	REAL250004800254	0	24	-1.0	-46.12	248.40	-3.62	-49.74
CCC(CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004800255	0	34	-1.0	-47.12	301.71	3.17	-43.95
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800256	0	29	-1.0	-50.59	277.37	2.66	-47.93
O=C(CCOC1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800257	0	29	-1.0	-45.10	281.91	0.59	-44.51
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800258	0	27	-1.0	-49.34	278.32	1.56	-47.78
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004800259	0	27	-1.0	-45.66	274.04	-2.06	-47.72
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC(F)C1	REAL250004800260	0	28	-1.0	-49.79	268.02	1.67	-48.12
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004800261	0	34	-1.0	-50.01	298.68	2.77	-47.24
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C(C)=CO1	REAL250004800262	0	31	-1.0	-53.95	301.40	2.26	-51.69
O=C([N-]S(=O)(=O)C1=CSC=C1)C12CCCC1CCC2	REAL250004800263	0	35	-1.0	-52.06	299.43	3.25	-48.81
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800264	0	28	-1.0	-49.48	279.10	1.66	-47.82
O=C(CC1COCCO1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800265	0	30	-1.0	-51.26	281.00	-0.25	-51.51
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004800266	0	34	-1.0	-48.89	300.16	2.78	-46.11
CC(CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C(F)F	REAL250004800267	0	27	-1.0	-45.04	265.19	1.37	-43.67
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C(C)C=N1	REAL250004800268	0	30	-1.0	-47.48	286.59	1.66	-45.82
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=NC(C)=N1	REAL250004800269	0	29	-1.0	-50.42	288.00	0.63	-49.79
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=NS1	REAL250004800270	0	24	-1.0	-44.31	256.78	0.57	-43.74
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800271	0	27	-1.0	-50.70	278.19	-0.09	-50.79
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800272	0	28	-1.0	-49.52	283.45	0.43	-49.09
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004800273	0	26	-1.0	-65.54	278.22	0.41	-65.13
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004800274	0	27	-1.0	-61.23	273.79	1.29	-59.94
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800275	0	26	-1.0	-47.17	273.74	0.91	-46.26
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800276	0	30	-1.0	-45.96	280.93	1.83	-44.13
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800277	0	25	-1.0	-45.17	267.35	1.63	-43.54
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800278	0	34	-1.0	-48.29	302.64	3.13	-45.16
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800279	0	34	-1.0	-47.22	307.24	3.40	-43.82
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004800280	0	34	0.0	-52.83	297.13	2.09	-50.74
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004800280	1	34	0.0	-41.40	290.91	2.30	-39.10
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800281	0	31	-1.0	-43.89	294.73	2.83	-41.06
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800282	0	34	-1.0	-45.51	298.37	2.76	-42.75
CCC(CC(=O)[N-]S(=O)(=O)C1=CSC=C1)OC	REAL250004800283	0	31	-1.0	-49.76	284.19	1.34	-48.42
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC2CCC(C2)C1	REAL250004800284	0	35	-1.0	-43.74	277.87	3.18	-40.56
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800285	0	30	-1.0	-42.33	281.57	1.25	-41.08
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800286	0	31	-1.0	-49.56	288.37	2.55	-47.01
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004800287	0	30	-1.0	-55.43	287.11	1.54	-53.89
CC12CC(C(=O)[N-]S(=O)(=O)C3=CSC=C3)(C1)CO2	REAL250004800288	0	30	-1.0	-47.15	282.21	0.18	-46.97
O=C([N-]S(=O)(=O)C1=CSC=C1)C12CC(C1)CO2	REAL250004800289	0	27	-1.0	-51.75	260.17	-0.29	-52.04
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1CC=CCC1	REAL250004800290	0	29	-1.0	-48.00	270.01	2.21	-45.79
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800291	0	27	-1.0	-47.63	266.63	0.91	-46.72
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCC1	REAL250004800292	0	33	-1.0	-50.87	301.65	3.77	-47.10
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(N2C=NC=N2)CC1	REAL250004800293	0	28	-1.0	-44.46	279.69	2.84	-41.62
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004800294	0	34	-1.0	-48.96	304.54	3.02	-45.94
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=NNC1=O	REAL250004800295	0	27	-1.0	-43.71	274.14	-1.79	-45.50
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800296	0	26	-1.0	-46.35	265.66	0.77	-45.58
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800297	0	28	-1.0	-40.83	273.48	1.16	-39.67
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800298	0	29	-1.0	-50.44	285.95	3.27	-47.17
CC12CC(C(=O)[N-]S(=O)(=O)C3=CSC=C3)(C1)OC2	REAL250004800299	0	30	-1.0	-51.47	282.17	0.20	-51.27
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004800300	0	28	-1.0	-48.60	269.01	1.71	-46.89
CCSCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800301	0	25	-1.0	-48.13	260.54	1.10	-47.03
CN1C=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1=O	REAL250004800302	0	27	-1.0	-64.56	271.79	1.00	-63.56
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004800303	0	29	-1.0	-51.86	273.40	1.16	-50.70
O=C([N-]S(=O)(=O)C1=CSC=C1)C12COC(C=CC1)C2	REAL250004800304	0	31	-1.0	-47.35	283.05	0.63	-46.72
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004800305	0	27	-1.0	-52.98	280.89	3.37	-49.61
O=C([N-]S(=O)(=O)C1=CSC=C1)C12CCC(CO1)C2	REAL250004800306	0	30	-1.0	-52.56	276.32	0.27	-52.29
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC2(CC2F)C1	REAL250004800307	0	29	-1.0	-47.98	281.90	2.54	-45.44
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800308	0	29	-1.0	-45.29	281.89	1.97	-43.32
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800309	0	32	-1.0	-48.03	287.87	2.96	-45.07
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004800310	0	32	-1.0	-48.10	290.60	2.83	-45.27
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C(C)C	REAL250004800311	0	36	-1.0	-47.73	303.54	2.75	-44.98
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800312	0	29	-1.0	-48.83	269.77	2.48	-46.35
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCOC1	REAL250004800313	0	31	-1.0	-49.28	292.76	1.24	-48.04
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800314	0	30	-1.0	-51.08	286.17	0.63	-50.45
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800315	0	29	-1.0	-49.72	285.87	2.59	-47.13
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800316	0	29	-1.0	-47.84	272.06	2.30	-45.54
O=C(CCCCCF)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800317	0	30	-1.0	-48.06	287.10	2.24	-45.82
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC(=O)CO1	REAL250004800318	0	25	-1.0	-46.84	255.09	-0.58	-47.42
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800319	0	26	-1.0	-49.21	265.96	-0.85	-50.06
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800320	0	27	-1.0	-48.61	270.39	-0.92	-49.53
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@]12C[C@H]1[C@H](F)C2	REAL250004800321	0	26	-1.0	-52.04	261.57	1.84	-50.20
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=NC=C(F)C=N1	REAL250004800322	0	23	-1.0	-50.83	251.54	-0.47	-51.30
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)N=N1	REAL250004800323	0	26	-1.0	-49.37	268.33	-1.20	-50.57
CCN1N=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C1C	REAL250004800324	0	31	-1.0	-59.37	298.62	1.17	-58.20
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800325	0	32	-1.0	-48.07	289.78	3.17	-44.90
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800326	0	32	-1.0	-52.80	300.16	3.73	-49.07
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CCCOC1	REAL250004800327	0	27	-1.0	-49.32	260.70	-0.02	-49.34
O=C(CC1CC2(CCC2)C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800328	0	35	-1.0	-48.42	312.68	3.69	-44.73
C=CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004800329	0	29	-1.0	-50.35	271.05	2.36	-47.99
O=C([N-]S(=O)(=O)C1=CSC=C1)C12CCC(C1)OC2	REAL250004800330	0	30	-1.0	-47.85	275.90	0.19	-47.66
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CSC=C3)C[C@H]12	REAL250004800331	0	29	-1.0	-50.67	274.63	2.35	-48.32
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800332	0	28	-1.0	-48.22	281.00	1.53	-46.69
O=C([N-]S(=O)(=O)C1=CSC=C1)C1COC(=O)O1	REAL250004800333	0	23	-1.0	-47.51	244.59	0.22	-47.29
CC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CCOC1	REAL250004800334	0	32	-1.0	-48.36	288.38	0.36	-48.00
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004800335	0	29	-1.0	-49.86	264.97	2.22	-47.64
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004800336	0	27	-1.0	-55.41	270.97	0.93	-54.48
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800337	0	32	-1.0	-52.98	286.47	1.21	-51.77
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=NN1C	REAL250004800338	0	28	-1.0	-59.09	276.82	0.30	-58.79
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C2	REAL250004800339	0	33	-1.0	-48.18	305.13	3.45	-44.73
O=C(CC12CCC(CC1)C2)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800340	0	35	-1.0	-48.97	299.45	3.34	-45.63
CCCOCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800341	0	34	-1.0	-48.31	314.54	1.38	-46.93
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CSC=C3)C[C@@H]12	REAL250004800342	0	30	-1.0	-54.46	288.39	0.73	-53.73
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=C(C2CC2)C=CO1	REAL250004800343	0	29	-1.0	-54.47	283.73	2.20	-52.27
CC1(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCO1	REAL250004800344	0	32	-1.0	-51.98	287.17	1.56	-50.42
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C2C3CC1C(=O)C32	REAL250004800345	0	29	-1.0	-45.15	277.51	1.84	-43.31
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800346	0	32	-1.0	-48.15	296.29	3.23	-44.92
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004800347	0	31	-1.0	-49.66	298.21	0.85	-48.81
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800348	0	36	-1.0	-48.08	311.56	2.99	-45.09
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004800349	0	35	-1.0	-50.38	314.43	3.59	-46.79
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCC12CCC2	REAL250004800350	0	35	-1.0	-51.20	303.35	3.27	-47.93
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1CC1(F)F	REAL250004800351	0	22	-1.0	-47.20	238.01	0.74	-46.46
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1CC1(F)F	REAL250004800352	0	22	-1.0	-47.17	238.01	0.75	-46.42
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CSC=C3)C[C@@H]12	REAL250004800353	0	29	-1.0	-51.35	275.97	2.39	-48.96
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1CCC(=O)O1	REAL250004800354	0	25	-1.0	-53.84	254.34	1.05	-52.79
O=C([N-]S(=O)(=O)C1=CSC=C1)C(F)C1CCC1	REAL250004800355	0	28	-1.0	-46.81	268.26	1.83	-44.98
O=C([N-]S(=O)(=O)C1=CSC=C1)C(F)C1CCOC1	REAL250004800356	0	29	-1.0	-45.66	274.40	-0.13	-45.79
O=C([N-]S(=O)(=O)C1=CSC=C1)C12CC(C1)OC2	REAL250004800357	0	27	-1.0	-47.05	260.21	-0.44	-47.49
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004800358	0	27	-1.0	-51.68	274.28	-1.54	-53.22
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)[C@H]1C	REAL250004800359	0	28	-1.0	-50.13	267.38	1.87	-48.26
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800360	0	28	-1.0	-47.48	279.99	2.10	-45.38
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800361	0	29	-1.0	-50.34	268.20	-0.28	-50.62
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC=C2CCC2=C1	REAL250004800362	0	29	-1.0	-54.14	281.31	3.53	-50.61
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1C[C@@H]1C(F)F	REAL250004800363	0	25	-1.0	-54.04	249.67	1.48	-52.56
N#CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC(=O)C1	REAL250004800364	0	25	-1.0	-45.62	264.75	0.31	-45.31
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800365	0	31	-1.0	-48.63	292.03	1.84	-46.79
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800366	0	30	-1.0	-49.36	282.50	1.51	-47.85
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC(C2CCC2)C1	REAL250004800367	0	35	-1.0	-50.11	311.02	3.72	-46.39
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=CCCC1	REAL250004800368	0	32	-1.0	-48.71	286.28	2.68	-46.03
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(C2CCC2)CC1	REAL250004800369	0	32	-1.0	-51.14	288.65	3.03	-48.11
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800370	0	30	-1.0	-46.95	281.55	1.86	-45.09
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COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800372	0	32	-1.0	-50.78	295.30	-1.74	-52.52
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004800373	0	34	0.0	-55.39	301.15	2.23	-53.16
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800374	0	30	-1.0	-48.13	279.85	1.61	-46.52
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C#CCOCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800376	0	24	-1.0	-51.53	256.38	0.66	-50.87
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800377	0	24	-1.0	-50.57	249.38	1.72	-48.85
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1CC(=O)N1	REAL250004800378	0	23	-1.0	-45.73	240.91	-3.77	-49.50
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=COC(Cl)=C1	REAL250004800379	0	22	-1.0	-46.31	253.44	0.68	-45.63
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C2C3CC1CC32	REAL250004800380	0	30	-1.0	-50.82	273.58	2.71	-48.11
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004800381	0	29	-1.0	-49.37	278.01	2.48	-46.89
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CN1C	REAL250004800382	0	29	-1.0	-58.73	281.99	2.15	-56.58
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004800383	0	24	-1.0	-48.95	252.77	-2.49	-51.44
CC(=O)[N-]S(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl	REAL250004800384	0	26	-1.0	-58.22	260.42	1.12	-57.10
CCC(=O)[N-]S(=O)(=O)C1=CC(C(C)=O)=CC=C1Cl	REAL250004800385	0	29	-1.0	-58.42	280.73	1.93	-56.49
O=C([N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F)C1CC1	REAL250004800386	0	27	-1.0	-43.71	269.13	2.37	-41.34
CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL250004800387	0	23	-1.0	-41.57	238.33	0.77	-40.80
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL250004800388	0	29	-1.0	-42.37	279.16	2.25	-40.12
CCCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL250004800389	0	29	-1.0	-42.09	280.11	2.35	-39.74
CCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1F	REAL250004800390	0	26	-1.0	-41.89	258.62	1.58	-40.31
CC(=O)[N-]S(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL250004800391	0	33	-1.0	-46.73	305.25	3.06	-43.67
CCC(=O)[N-]S(=O)(=O)CCC(=O)OCC1=CC=CC=C1	REAL250004800392	0	36	-1.0	-46.88	325.56	3.86	-43.02
O=C([N-]S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1)C1CC1	REAL250004800393	0	33	-1.0	-48.69	308.48	4.33	-44.36
CC(=O)[N-]S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL250004800394	0	29	-1.0	-46.77	277.65	2.76	-44.01
CCC(=O)[N-]S(=O)(=O)CCC1=CC=C([N+](=O)[O-])C=C1	REAL250004800395	0	32	-1.0	-46.85	297.96	3.54	-43.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1N(C)C	REAL250004800396	0	36	-1.0	-52.08	310.03	2.29	-49.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=C1N(C)C	REAL250004800397	0	41	-1.0	-50.15	338.03	2.88	-47.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1N(C)C	REAL250004800398	0	39	-1.0	-52.00	326.25	2.79	-49.21
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250004800399	0	39	-1.0	-52.88	328.95	2.81	-50.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1N(C)C	REAL250004800400	0	39	-1.0	-52.65	331.70	2.97	-49.68
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250004800401	0	41	-1.0	-51.13	338.48	2.81	-48.32
CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250004800402	0	32	-1.0	-49.65	279.20	0.69	-48.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1N(C)C	REAL250004800403	0	41	-1.0	-51.51	339.94	2.70	-48.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1N(C)C	REAL250004800404	0	38	-1.0	-50.60	320.06	2.17	-48.43
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250004800405	0	41	-1.0	-50.49	342.80	3.06	-47.43
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250004800406	0	38	-1.0	-50.32	321.01	2.27	-48.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1N(C)C	REAL250004800407	0	39	-1.0	-50.94	330.46	3.04	-47.90
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250004800408	0	39	-1.0	-50.02	334.12	2.84	-47.18
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250004800409	0	39	-1.0	-52.89	334.19	2.87	-50.02
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250004800410	0	39	-1.0	-53.97	329.95	2.87	-51.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1N(C)C	REAL250004800411	0	39	-1.0	-52.77	329.73	2.96	-49.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1N(C)C	REAL250004800412	0	39	-1.0	-52.70	331.41	2.96	-49.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1N(C)C	REAL250004800413	0	39	-1.0	-52.67	331.41	2.96	-49.71
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250004800414	0	35	-1.0	-49.92	299.81	1.51	-48.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1N(C)C	REAL250004800415	0	39	-1.0	-52.70	331.41	2.96	-49.74
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=CC=C(Cl)O1	REAL250004800416	0	23	-1.0	-50.00	252.63	-1.99	-51.99
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=N1	REAL250004800417	0	30	-1.0	-57.10	289.16	-1.57	-58.67
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800418	0	29	-1.0	-49.42	286.91	-0.18	-49.60
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CCOCC1	REAL250004800419	0	30	-1.0	-51.41	268.75	-2.77	-54.18
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=CC=C(F)C(F)=C1	REAL250004800420	0	26	-1.0	-46.87	265.85	-0.38	-47.25
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004800421	0	29	-1.0	-55.30	286.59	-0.23	-55.53
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)O1	REAL250004800422	0	30	-1.0	-55.12	290.01	-0.40	-55.52
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004800423	0	27	-1.0	-52.86	274.77	-0.17	-53.03
O=C(CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800424	0	29	-1.0	-50.40	281.94	0.15	-50.25
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800425	0	35	-1.0	-51.39	296.14	0.32	-51.07
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=CC(F)=CC(F)=C1	REAL250004800426	0	26	-1.0	-47.28	265.98	-0.36	-47.64
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C(C)S1	REAL250004800427	0	29	-1.0	-54.34	284.31	-0.05	-54.39
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=C1	REAL250004800428	0	32	-1.0	-52.15	296.94	0.76	-51.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=C1F	REAL250004800429	0	29	-1.0	-52.19	279.85	0.21	-51.98
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=N1	REAL250004800430	0	29	-1.0	-49.61	280.25	-3.78	-53.39
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)SC=C1	REAL250004800438	0	26	-1.0	-53.47	261.25	-0.90	-54.37
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)S1	REAL250004800439	0	26	-1.0	-54.48	266.92	-0.84	-55.32
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COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=C1	REAL250004800442	0	30	-1.0	-53.92	282.57	-1.19	-55.11
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COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004800452	0	30	-1.0	-57.48	283.40	-1.25	-58.73
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CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800455	0	29	-1.0	-54.43	269.21	0.17	-54.26
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004800456	0	32	-1.0	-55.03	290.60	0.83	-54.20
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=CC(C)=C1	REAL250004800457	0	32	-1.0	-56.54	295.96	0.82	-55.72
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CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800462	0	31	-1.0	-49.05	268.71	-1.01	-50.06
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=NN1C	REAL250004800464	0	29	-1.0	-54.66	273.10	-2.34	-57.00
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004800465	0	32	-1.0	-48.76	299.94	-2.17	-50.93
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=N1	REAL250004800466	0	28	-1.0	-59.25	270.60	-1.79	-61.04
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=C1	REAL250004800467	0	32	-1.0	-55.02	296.04	0.94	-54.08
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C(C)=C1	REAL250004800468	0	32	-1.0	-54.60	290.57	0.84	-53.76
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CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004800470	0	29	-1.0	-55.86	274.56	0.17	-55.69
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=C1C	REAL250004800471	0	32	-1.0	-56.55	291.53	0.70	-55.85
O=C(CCC1CCCCC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800472	0	38	-1.0	-50.44	317.71	1.06	-49.38
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800473	0	31	-1.0	-50.45	276.08	-0.83	-51.28
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)S1	REAL250004800474	0	28	-1.0	-52.40	278.26	-2.11	-54.51
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=N1	REAL250004800475	0	26	-1.0	-54.01	257.57	-2.83	-56.84
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC=CCC1	REAL250004800476	0	30	-1.0	-51.27	269.53	-0.46	-51.73
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C(C)O1	REAL250004800477	0	29	-1.0	-54.61	276.58	-1.03	-55.64
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800478	0	32	-1.0	-52.22	292.30	0.58	-51.64
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N#CCSCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800480	0	24	-1.0	-53.58	259.40	-1.83	-55.41
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800481	0	27	-1.0	-55.31	257.22	-0.66	-55.97
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800482	0	27	-1.0	-46.81	265.02	-5.80	-52.61
CSC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800483	0	26	-1.0	-52.49	257.13	-1.88	-54.37
CCSCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800484	0	29	-1.0	-48.32	281.72	-0.77	-49.09
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)O1	REAL250004800485	0	29	-1.0	-55.41	278.97	-1.00	-56.41
CN1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1=O	REAL250004800486	0	33	-1.0	-51.96	294.07	-2.39	-54.35
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=CC1=O	REAL250004800487	0	29	-1.0	-49.19	277.96	-1.72	-50.91
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=NN1C	REAL250004800488	0	32	-1.0	-55.31	295.42	-1.61	-56.92
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004800489	0	29	-1.0	-48.90	278.44	-2.95	-51.85
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800490	0	33	-1.0	-52.39	293.44	-1.80	-54.19
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1COCCO1	REAL250004800491	0	28	-1.0	-52.13	261.41	-3.55	-55.68
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800492	0	28	-1.0	-48.75	269.63	-1.21	-49.96
O=C(COC1CCCCC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800493	0	36	-1.0	-53.49	312.76	0.06	-53.43
COCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800494	0	29	-1.0	-51.66	270.69	-3.06	-54.72
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800495	0	29	-1.0	-53.39	270.32	-1.86	-55.25
CCOCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800496	0	32	-1.0	-51.86	292.55	-2.09	-53.95
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800497	0	32	-1.0	-48.82	291.32	-2.11	-50.93
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800498	0	30	-1.0	-56.41	286.04	-2.90	-59.31
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800499	0	27	-1.0	-59.81	258.51	-2.04	-61.85
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=CC=C([N+](=O)[O-])N1	REAL250004800500	0	26	-1.0	-44.88	270.10	-1.29	-46.17
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800501	0	30	-1.0	-51.37	287.90	-1.76	-53.13
O=C(COCC1CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800502	0	30	-1.0	-53.28	281.77	-0.97	-54.25
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=C1	REAL250004800503	0	29	-1.0	-55.30	274.56	0.18	-55.12
O=C(CC1CCCC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800504	0	32	-1.0	-51.24	278.72	-0.26	-51.50
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1C	REAL250004800505	0	32	-1.0	-55.21	286.80	0.66	-54.55
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800506	0	26	-1.0	-50.10	265.51	-0.97	-51.07
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800507	0	37	-1.0	-50.46	313.32	1.19	-49.27
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800508	0	31	-1.0	-50.14	270.05	-0.33	-50.47
CCCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800509	0	34	-1.0	-50.13	301.51	0.21	-49.92
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800510	0	29	-1.0	-57.16	276.03	-4.57	-61.73
O=C(CC1CCCO1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800511	0	30	-1.0	-56.50	272.39	-1.88	-58.38
COCCSCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800512	0	30	-1.0	-50.01	293.72	-2.50	-52.51
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800513	0	30	-1.0	-50.44	281.61	-2.22	-52.66
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800514	0	27	-1.0	-46.59	259.53	-1.85	-48.44
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800515	0	30	-1.0	-46.54	278.30	-1.15	-47.69
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800516	0	29	-1.0	-49.34	274.74	-4.38	-53.72
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)O1	REAL250004800517	0	26	-1.0	-55.64	257.49	-1.79	-57.43
C=CCSCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800518	0	27	-1.0	-51.28	272.86	-1.01	-52.29
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)OC=C1	REAL250004800519	0	26	-1.0	-55.49	253.47	-1.93	-57.42
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C(C)O1	REAL250004800520	0	32	-1.0	-57.29	299.11	-0.45	-57.74
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)N1C	REAL250004800521	0	30	-1.0	-55.87	276.52	-0.19	-56.06
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)O1	REAL250004800522	0	30	-1.0	-56.27	291.15	-2.72	-58.99
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800523	0	29	-1.0	-51.59	275.60	0.24	-51.35
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=CC(C2CC2)=NN1	REAL250004800524	0	30	-1.0	-49.25	286.91	-2.18	-51.43
CC(CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1)CC(C)(C)C	REAL250004800525	0	40	-1.0	-50.60	322.74	0.71	-49.89
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C(C)N1C	REAL250004800526	0	33	-1.0	-61.36	297.54	-0.02	-61.38
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800527	0	29	-1.0	-50.31	277.68	-1.00	-51.31
O=C(CCC1=CC=CS1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800528	0	29	-1.0	-49.70	287.16	-0.02	-49.72
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800529	0	28	-1.0	-49.86	274.25	-1.76	-51.62
O=C(COC1CCCC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800530	0	33	-1.0	-53.50	295.04	-0.50	-54.00
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800531	0	32	-1.0	-49.10	295.05	-3.57	-52.67
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800532	0	29	-1.0	-50.19	278.70	-1.98	-52.17
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800533	0	29	-1.0	-59.12	273.38	-2.82	-61.94
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800534	0	29	-1.0	-51.66	278.32	-0.95	-52.61
CCCCSCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800535	0	32	-1.0	-51.05	303.05	0.01	-51.04
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=CC(F)=CC=C1F	REAL250004800536	0	26	-1.0	-54.60	264.12	-0.35	-54.95
CC1=CC(OCC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=NO1	REAL250004800537	0	29	-1.0	-55.27	284.28	-3.05	-58.32
CSCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800538	0	26	-1.0	-48.20	260.25	-1.66	-49.86
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800539	0	32	-1.0	-52.24	294.92	-0.46	-52.70
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800540	0	31	-1.0	-51.18	292.66	-1.14	-52.32
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800541	0	31	-1.0	-50.50	295.74	-1.02	-51.52
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC1(Cl)Cl	REAL250004800542	0	23	-1.0	-47.63	259.05	-1.09	-48.72
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)S1	REAL250004800543	0	29	-1.0	-54.02	287.66	0.01	-54.01
CCCCCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800544	0	40	-1.0	-50.26	344.51	1.77	-48.49
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800545	0	30	-1.0	-60.94	280.49	0.07	-60.87
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800546	0	37	-1.0	-50.04	323.01	0.99	-49.05
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004800547	0	32	-1.0	-49.04	296.50	-2.36	-51.40
CCCSCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800548	0	29	-1.0	-51.13	281.55	-0.77	-51.90
CC(=CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250004800549	0	30	-1.0	-52.62	273.12	-0.15	-52.77
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=CC=N1	REAL250004800550	0	29	-1.0	-51.66	280.51	-3.80	-55.46
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=CC=NC(Cl)=C1	REAL250004800551	0	25	-1.0	-48.14	265.19	-1.86	-50.00
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=CN1	REAL250004800552	0	28	-1.0	-63.22	276.69	-6.01	-69.23
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800553	0	34	-1.0	-53.54	301.80	1.09	-52.45
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800554	0	30	-1.0	-54.40	271.72	-0.34	-54.74
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004800555	0	29	-1.0	-50.14	274.03	-1.78	-51.92
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=N1	REAL250004800556	0	32	-1.0	-52.82	299.75	-1.33	-54.15
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800557	0	28	-1.0	-50.94	282.49	-2.05	-52.99
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800558	0	32	-1.0	-53.47	291.40	-1.01	-54.48
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800559	0	35	-1.0	-53.71	311.92	-0.38	-54.09
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800560	0	32	-1.0	-52.20	288.19	-0.05	-52.25
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)S1	REAL250004800561	0	29	-1.0	-51.29	287.64	-0.00	-51.29
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)SC=C1	REAL250004800562	0	29	-1.0	-53.92	282.49	-0.24	-54.16
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800563	0	25	-1.0	-65.43	257.05	-5.86	-71.29
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800564	0	33	-1.0	-53.89	302.52	-0.30	-54.19
CC(CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250004800565	0	32	-1.0	-50.22	283.41	-0.08	-50.30
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800566	0	38	-1.0	-51.43	305.78	0.62	-50.81
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800567	0	29	-1.0	-53.00	270.37	-1.81	-54.81
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800568	0	36	-1.0	-50.25	313.95	1.37	-48.88
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)S1	REAL250004800569	0	28	-1.0	-52.17	282.73	-1.98	-54.15
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800570	0	30	-1.0	-52.45	284.41	-1.19	-53.64
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C(=O)N1	REAL250004800571	0	29	-1.0	-69.83	277.35	-2.67	-72.50
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CCCCOCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800619	0	32	-1.0	-52.58	293.09	-0.97	-53.55
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CSCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800623	0	29	-1.0	-48.55	278.67	-1.10	-49.65
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CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004800625	0	35	-1.0	-52.03	298.53	0.26	-51.77
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CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)N=CO1	REAL250004800627	0	31	-1.0	-57.39	289.89	-3.87	-61.26
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800628	0	40	-1.0	-50.53	329.07	1.19	-49.34
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800629	0	31	-1.0	-50.48	270.09	-1.04	-51.52
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CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=N1	REAL250004800631	0	32	-1.0	-61.53	297.01	-1.49	-63.02
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004800632	0	38	-1.0	-51.38	309.94	0.71	-50.67
CC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C(C)(C)C	REAL250004800633	0	34	-1.0	-49.75	281.99	-0.67	-50.42
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800634	0	38	-1.0	-52.56	317.75	1.06	-51.50
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CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800636	0	36	-1.0	-54.05	311.84	0.14	-53.91
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800637	0	29	-1.0	-54.32	261.97	-2.37	-56.69
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CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800639	0	31	-1.0	-51.20	275.69	-0.84	-52.04
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)N=NN1C	REAL250004800640	0	28	-1.0	-57.36	269.08	-3.80	-61.16
CC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1=CC=CS1	REAL250004800641	0	29	-1.0	-51.16	284.42	-0.19	-51.35
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800642	0	34	-1.0	-50.71	292.25	-0.44	-51.15
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CC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1=CSC=C1	REAL250004800644	0	29	-1.0	-50.87	283.54	-0.37	-51.24
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CSCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800647	0	32	-1.0	-49.62	303.25	-0.11	-49.73
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CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004800649	0	35	-1.0	-52.31	292.00	0.09	-52.22
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CC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1=CC=CO1	REAL250004800651	0	29	-1.0	-53.85	276.37	-0.72	-54.57
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CC1CCC(CCC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)O1	REAL250004800654	0	36	-1.0	-52.59	314.69	-1.03	-53.62
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800655	0	34	-1.0	-49.19	282.94	-0.53	-49.72
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800656	0	40	-1.0	-50.87	340.19	1.50	-49.37
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CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)O1	REAL250004800658	0	32	-1.0	-55.09	298.27	0.13	-54.96
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CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800660	0	28	-1.0	-51.96	264.40	-1.60	-53.56
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800661	0	40	-1.0	-49.86	336.47	1.46	-48.40
CC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CCCC1	REAL250004800662	0	35	-1.0	-52.05	295.74	0.22	-51.83
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CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004800664	0	29	-1.0	-53.78	269.14	-0.98	-54.76
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CC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250004800672	0	29	-1.0	-51.59	265.38	-0.80	-52.39
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CC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1=CN(C)N=C1	REAL250004800674	0	32	-1.0	-55.64	297.27	-1.58	-57.22
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800675	0	40	-1.0	-52.03	334.67	1.11	-50.92
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CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800677	0	37	-1.0	-51.34	304.12	0.18	-51.16
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CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800679	0	28	-1.0	-58.06	265.04	-1.73	-59.79
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC1	REAL250004800680	0	32	-1.0	-53.87	280.03	-0.65	-54.52
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1(C)C	REAL250004800681	0	35	-1.0	-52.96	298.07	0.22	-52.74
CCOCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800682	0	29	-1.0	-48.32	271.05	-2.86	-51.18
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CSC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800748	0	29	-1.0	-52.93	276.08	-1.08	-54.01
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CC1(OCC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC1	REAL250004800753	0	33	-1.0	-54.22	292.71	-0.74	-54.96
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CC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)=C1CCCC1	REAL250004800790	0	33	-1.0	-54.75	289.10	0.45	-54.30
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CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004800951	0	34	-1.0	-50.50	297.58	-0.06	-50.56
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CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004801021	0	33	-1.0	-54.38	297.54	-1.67	-56.05
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CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCCO1	REAL250004801031	0	33	-1.0	-51.98	283.18	-1.98	-53.96
COCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCC1	REAL250004801032	0	36	-1.0	-55.46	310.46	-1.02	-56.48
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CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801036	0	35	-1.0	-53.99	301.21	-0.77	-54.76
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004801037	0	38	-1.0	-53.16	315.52	0.61	-52.55
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CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801041	0	37	-1.0	-50.56	308.86	0.94	-49.62
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC(=O)CC1	REAL250004801042	0	34	-1.0	-48.18	294.33	-0.98	-49.16
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COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801044	0	35	-1.0	-49.63	300.31	-1.80	-51.43
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COC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=NN1C	REAL250004801050	0	30	-1.0	-56.07	289.81	-3.51	-59.58
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COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801054	0	35	-1.0	-53.75	302.17	-0.89	-54.64
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CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1(F)F	REAL250004801058	0	26	-1.0	-51.23	256.65	-1.26	-52.49
CN1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC1=O	REAL250004801059	0	33	-1.0	-47.81	293.96	-2.37	-50.18
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CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801062	0	35	-1.0	-50.93	287.34	0.06	-50.87
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CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1(F)Cl	REAL250004801064	0	26	-1.0	-50.75	266.86	-0.98	-51.73
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1F	REAL250004801065	0	26	-1.0	-48.26	251.95	-1.37	-49.63
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CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004801068	0	36	-1.0	-51.89	307.67	0.73	-51.16
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COC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004801073	0	27	-1.0	-52.17	258.22	-3.22	-55.39
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COCC1(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004801075	0	33	-1.0	-51.43	299.23	-1.79	-53.22
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=N1	REAL250004801076	0	29	-1.0	-60.21	277.56	-2.14	-62.35
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CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801079	0	38	-1.0	-52.85	325.42	1.04	-51.81
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C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004801084	0	35	-1.0	-51.68	298.52	0.26	-51.42
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=CN1	REAL250004801085	0	33	-1.0	-60.56	299.99	-0.89	-61.45
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CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801092	0	34	-1.0	-52.30	291.68	-0.45	-52.75
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801093	0	34	-1.0	-53.88	291.83	-1.25	-55.13
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CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801103	0	34	-1.0	-49.95	302.25	-0.10	-50.05
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C(N)=N1	REAL250004801104	0	29	-1.0	-47.51	275.23	-3.42	-50.93
COC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CCCC1	REAL250004801105	0	36	-1.0	-53.49	311.81	-0.01	-53.50
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801106	0	32	-1.0	-50.38	295.69	-0.41	-50.79
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801107	0	32	-1.0	-52.85	281.10	-0.69	-53.54
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801108	0	33	-1.0	-55.54	285.85	-0.65	-56.19
CC(CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CCCO1	REAL250004801109	0	36	-1.0	-51.69	305.53	-1.26	-52.95
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CCCC=CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801113	0	29	-1.0	-52.24	271.69	-0.74	-52.98
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004801114	0	36	-1.0	-52.41	307.32	0.44	-51.97
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801115	0	36	-1.0	-51.63	317.67	-1.10	-52.73
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CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801117	0	26	-1.0	-54.91	254.75	-1.93	-56.84
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CC(CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1=CC=CO1	REAL250004801119	0	32	-1.0	-49.94	294.35	-0.41	-50.35
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801120	0	35	-1.0	-53.45	312.75	-0.24	-53.69
COC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004801121	0	30	-1.0	-51.32	275.63	-2.63	-53.95
CCOC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250004801122	0	33	-1.0	-54.35	297.81	-0.29	-54.64
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CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801128	0	32	-1.0	-49.90	295.39	-0.75	-50.65
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CC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CCOC1	REAL250004801467	0	33	-1.0	-51.56	287.88	-2.31	-53.87
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CCCOCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801475	0	35	-1.0	-51.61	314.04	-1.29	-52.90
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CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CO1	REAL250004801478	0	36	-1.0	-50.09	303.46	-1.58	-51.67
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CC1(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCO1	REAL250004801480	0	33	-1.0	-52.03	282.76	-1.15	-53.18
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CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004801486	0	36	-1.0	-53.63	313.93	0.92	-52.71
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CC12CC(CC(=O)[N-]S(=O)(=O)C3=CN=CC=N3)(C1)CO2	REAL250004801490	0	34	-1.0	-52.89	298.22	-1.71	-54.60
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)C[C@@H]12	REAL250004801491	0	30	-1.0	-54.75	276.26	-0.33	-55.08
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CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)O1	REAL250004801495	0	36	-1.0	-55.92	310.15	-0.24	-56.16
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C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)[C@H]1C	REAL250004801500	0	29	-1.0	-51.45	256.46	-0.96	-52.41
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801501	0	29	-1.0	-51.04	280.27	-0.62	-51.66
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801502	0	33	-1.0	-48.25	293.65	-3.93	-52.18
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801503	0	30	-1.0	-53.63	268.52	-3.01	-56.64
CC1(C)CC(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CO1	REAL250004801504	0	36	-1.0	-51.32	311.29	-1.34	-52.66
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COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004801506	0	31	-1.0	-49.22	293.18	-2.54	-51.76
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CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004801508	0	38	-1.0	-51.39	308.20	0.68	-50.71
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=CC=C2CCC2=C1	REAL250004801509	0	30	-1.0	-57.36	280.68	0.86	-56.50
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CC12CC(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)(C1)CCO2	REAL250004801512	0	34	-1.0	-51.53	294.85	-1.84	-53.37
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801513	0	32	-1.0	-51.88	291.54	-0.83	-52.71
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801514	0	31	-1.0	-52.63	282.02	-1.16	-53.79
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC(C2CCC2)C1	REAL250004801515	0	36	-1.0	-53.21	310.53	1.05	-52.16
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=CCCC1	REAL250004801516	0	33	-1.0	-51.98	285.80	0.01	-51.97
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1(C2CCC2)CC1	REAL250004801517	0	33	-1.0	-54.32	288.16	0.36	-53.96
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801518	0	31	-1.0	-50.47	281.03	-0.81	-51.28
COC1CC(CCC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004801519	0	36	-1.0	-52.57	319.48	-1.15	-53.72
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=NO1	REAL250004801520	0	31	-1.0	-56.72	290.66	-1.14	-57.86
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1(F)CC2(CCC2)C1	REAL250004801521	0	33	-1.0	-51.02	298.35	0.24	-50.78
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COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801523	0	33	-1.0	-54.12	294.81	-4.40	-58.52
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=CS1	REAL250004801524	0	29	-1.0	-53.86	283.48	-0.16	-54.02
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004801525	0	35	0.0	-58.72	300.65	-0.44	-59.16
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801526	0	31	-1.0	-51.47	279.36	-1.07	-52.54
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C#CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801528	0	25	-1.0	-54.54	255.88	-2.02	-56.56
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801529	0	25	-1.0	-53.80	248.90	-0.95	-54.75
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1CC(=O)N1	REAL250004801530	0	24	-1.0	-49.58	239.90	-6.31	-55.89
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004801531	0	33	-1.0	-48.28	294.83	-4.14	-52.42
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004801532	0	31	-1.0	-52.38	283.44	-3.80	-56.18
CC1CC(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C(C)O1	REAL250004801533	0	36	-1.0	-49.24	306.40	-1.49	-50.73
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=COC(Cl)=C1	REAL250004801534	0	23	-1.0	-49.46	252.95	-1.99	-51.45
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CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=CN1C	REAL250004801537	0	30	-1.0	-61.92	281.51	-0.52	-62.44
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004801538	0	38	0.0	-44.90	308.07	0.28	-44.62
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004801538	1	38	0.0	-53.83	315.07	0.03	-53.80
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)O1	REAL250004801539	0	25	-1.0	-52.37	252.28	-5.16	-57.53
CCCCCCOCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801540	0	44	-1.0	-49.04	365.80	3.23	-45.81
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004801541	0	29	-1.0	-46.22	282.34	0.64	-45.58
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004801542	0	36	-1.0	-53.45	318.87	1.07	-52.38
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004801543	0	35	-1.0	-46.13	316.62	2.46	-43.67
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004801544	0	36	-1.0	-48.40	298.35	-0.15	-48.55
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004801545	0	32	-1.0	-45.13	295.46	2.24	-42.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004801546	0	35	-1.0	-52.13	314.04	2.38	-49.75
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004801547	0	36	-1.0	-51.47	319.72	2.24	-49.23
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004801548	0	33	-1.0	-50.27	303.62	2.50	-47.77
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004801549	0	35	-1.0	-46.90	311.65	2.79	-44.11
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004801550	0	41	-1.0	-47.72	325.07	3.01	-44.71
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004801551	0	32	-1.0	-44.38	295.59	2.25	-42.13
CCCN(C)S(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004801552	0	34	-1.0	-54.34	309.12	0.08	-54.26
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004801553	0	35	-1.0	-51.33	313.93	2.54	-48.79
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004801554	0	38	-1.0	-48.43	326.65	3.40	-45.03
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004801555	0	35	-1.0	-49.07	309.46	2.83	-46.24
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004801556	0	35	-1.0	-46.68	309.87	-1.17	-47.85
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004801557	0	39	-1.0	-49.86	311.25	2.58	-47.28
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004801558	0	32	-1.0	-51.63	295.40	2.65	-48.98
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004801559	0	32	-1.0	-46.15	289.26	2.21	-43.94
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004801560	0	32	-1.0	-46.49	299.58	2.66	-43.83
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004801561	0	31	-1.0	-49.22	277.74	0.34	-48.88
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004801562	0	32	-1.0	-46.91	295.47	1.84	-45.07
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004801563	0	32	-1.0	-50.27	290.85	1.72	-48.55
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004801564	0	32	-1.0	-50.96	295.85	1.85	-49.11
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004801565	0	32	-1.0	-49.87	299.50	2.63	-47.24
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004801566	0	33	-1.0	-51.10	297.81	1.42	-49.68
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004801567	0	36	-1.0	-50.19	312.27	1.45	-48.74
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004801568	0	32	-1.0	-55.90	287.42	2.21	-53.69
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004801569	0	32	-1.0	-51.95	282.87	2.14	-49.81
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004801570	0	38	-1.0	-47.37	326.63	3.53	-43.84
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004801571	0	38	-1.0	-48.84	307.31	2.27	-46.57
CCCCCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801572	0	37	-1.0	-46.66	309.72	2.07	-44.59
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004801573	0	41	-1.0	-51.24	343.02	4.06	-47.18
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004801574	0	29	-1.0	-51.30	273.93	0.97	-50.33
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004801575	0	32	-1.0	-50.88	283.51	0.81	-50.07
CCCN(C)S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004801576	0	36	-1.0	-49.35	300.49	2.26	-47.09
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004801577	0	33	-1.0	-49.37	303.90	2.48	-46.89
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004801578	0	41	-1.0	-47.54	348.05	4.20	-43.34
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004801579	0	36	-1.0	-54.51	312.24	1.42	-53.09
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004801580	0	33	-1.0	-45.68	303.67	2.53	-43.15
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004801581	0	35	-1.0	-50.96	298.92	2.81	-48.15
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004801582	0	38	-1.0	-51.47	320.30	3.47	-48.00
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004801583	0	38	-1.0	-53.58	325.57	3.44	-50.14
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004801584	0	41	-1.0	-46.84	331.84	3.15	-43.69
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004801585	0	32	-1.0	-50.32	289.18	2.19	-48.13
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004801586	0	35	-1.0	-45.22	311.65	2.79	-42.43
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004801587	0	29	-1.0	-50.45	273.95	1.04	-49.41
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004801588	0	37	-1.0	-45.38	298.42	1.63	-43.75
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004801589	0	32	-1.0	-49.09	293.81	2.28	-46.81
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(C)=C1	REAL250004801590	0	41	-1.0	-49.41	343.66	3.93	-45.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004801591	0	35	-1.0	-51.18	302.81	0.30	-50.88
CCCC1=NNC(C(=O)[N-]S(=O)(=O)N(C)CCC)=C1	REAL250004801592	0	38	-1.0	-45.64	328.78	0.50	-45.14
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004801593	0	34	-1.0	-55.48	300.30	0.84	-54.64
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004801594	0	34	-1.0	-64.76	306.47	0.96	-63.80
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1	REAL250004801595	0	38	-1.0	-51.49	325.75	3.58	-47.91
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004801596	0	38	-1.0	-51.04	320.29	3.48	-47.56
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004801597	0	35	-1.0	-51.36	310.66	2.76	-48.60
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004801598	0	35	-1.0	-53.09	304.17	2.78	-50.31
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004801599	0	38	-1.0	-53.64	321.14	3.32	-50.32
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004801600	0	44	-1.0	-46.90	347.42	3.70	-43.20
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004801601	0	37	-1.0	-46.87	305.79	1.80	-45.07
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004801602	0	34	-1.0	-49.42	307.87	0.51	-48.91
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004801603	0	32	-1.0	-50.49	287.27	-0.19	-50.68
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004801604	0	36	-1.0	-47.77	299.25	2.17	-45.60
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004801605	0	35	-1.0	-51.34	305.41	1.64	-49.70
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004801606	0	39	-1.0	-50.82	332.71	3.77	-47.05
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004801607	0	29	-1.0	-45.19	291.06	1.69	-43.50
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004801608	0	39	-1.0	-50.38	336.58	3.90	-46.48
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004801609	0	38	-1.0	-48.59	321.99	3.21	-45.38
CCCN(C)S(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004801610	0	35	-1.0	-57.47	309.41	1.34	-56.13
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004801611	0	39	-1.0	-53.31	328.42	4.05	-49.26
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004801612	0	36	-1.0	-52.60	317.35	-1.08	-53.68
CCCN(C)S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004801613	0	30	-1.0	-49.80	289.09	0.81	-48.99
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004801614	0	35	-1.0	-52.77	312.24	2.39	-50.38
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004801615	0	41	-1.0	-47.05	340.08	3.97	-43.08
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004801616	0	33	-1.0	-52.60	286.84	1.96	-50.64
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004801617	0	39	-1.0	-50.31	336.56	3.91	-46.40
CCCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004801618	0	33	-1.0	-43.34	294.73	-3.16	-46.50
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)SC	REAL250004801619	0	32	-1.0	-48.92	286.84	0.75	-48.17
CCCN(C)S(=O)(=O)[N-]C(=O)CCSCC	REAL250004801620	0	35	-1.0	-44.83	311.43	1.86	-42.97
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC)O1	REAL250004801621	0	35	-1.0	-51.91	308.68	1.63	-50.28
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004801622	0	36	-1.0	-62.55	317.27	-1.10	-63.65
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004801623	0	39	-1.0	-48.13	323.94	0.27	-47.86
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004801624	0	35	-1.0	-45.66	307.67	0.92	-44.74
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CC)N(C)N=C1	REAL250004801625	0	38	-1.0	-51.75	325.14	1.03	-50.72
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(CC)=NN1	REAL250004801626	0	35	-1.0	-45.89	307.28	-0.28	-46.17
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004801627	0	39	-1.0	-48.88	323.14	0.83	-48.05
CCCN(C)S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004801628	0	34	-1.0	-48.86	290.24	-0.88	-49.74
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004801629	0	34	-1.0	-45.11	299.34	1.42	-43.69
CCCN(C)S(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004801630	0	42	-1.0	-49.86	341.70	2.75	-47.11
CCCN(C)S(=O)(=O)[N-]C(=O)CCCOC	REAL250004801631	0	35	-1.0	-48.36	300.40	-0.42	-48.78
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)OCC	REAL250004801632	0	35	-1.0	-49.88	300.03	0.78	-49.10
CCCN(C)S(=O)(=O)[N-]C(=O)CCCOCC	REAL250004801633	0	38	-1.0	-48.26	322.25	0.54	-47.72
CCCN(C)S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004801634	0	38	-1.0	-45.21	321.03	0.52	-44.69
CCCN(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004801635	0	36	-1.0	-52.34	315.74	-0.26	-52.60
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004801636	0	33	-1.0	-56.43	288.20	0.60	-55.83
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004801637	0	32	-1.0	-41.30	299.81	1.35	-39.95
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004801638	0	36	-1.0	-47.80	317.82	0.89	-46.91
CCCN(C)S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004801639	0	36	-1.0	-49.74	311.48	1.67	-48.07
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004801640	0	35	-1.0	-52.01	304.26	2.81	-49.20
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004801641	0	38	-1.0	-47.71	308.42	2.38	-45.33
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004801642	0	38	-1.0	-51.61	315.74	3.35	-48.26
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004801643	0	32	-1.0	-46.45	295.22	1.67	-44.78
CCCCC(CC)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801644	0	43	-1.0	-46.65	342.75	3.85	-42.80
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)CC	REAL250004801645	0	37	-1.0	-46.55	299.75	2.31	-44.24
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004801646	0	36	-1.0	-57.20	325.01	3.28	-53.92
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)C1=CC=CC=C1	REAL250004801647	0	41	-1.0	-47.97	338.43	4.56	-43.41
CCCCCCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801648	0	40	-1.0	-46.53	331.22	2.85	-43.68
CCCN(C)S(=O)(=O)[N-]C(=O)CCNC(=O)OCC	REAL250004801649	0	39	-1.0	-49.46	338.72	-1.61	-51.07
CCCN(C)S(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004801650	0	35	-1.0	-54.00	306.02	-1.93	-55.93
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004801651	0	36	-1.0	-53.25	301.23	0.79	-52.46
CCCN(C)S(=O)(=O)[N-]C(=O)CSCCOC	REAL250004801652	0	36	-1.0	-46.38	323.43	0.14	-46.24
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC1OCC	REAL250004801653	0	36	-1.0	-47.15	311.22	0.40	-46.75
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004801654	0	33	-1.0	-43.14	289.25	0.79	-42.35
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1CC	REAL250004801655	0	36	-1.0	-43.07	308.05	1.49	-41.58
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004801656	0	35	-1.0	-45.52	304.16	-1.75	-47.27
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004801657	0	32	-1.0	-52.09	287.20	0.85	-51.24
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004801658	0	39	-1.0	-50.25	326.27	4.52	-45.73
C=CCSCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801659	0	33	-1.0	-47.88	302.57	1.62	-46.26
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004801660	0	32	-1.0	-52.09	283.07	0.69	-51.40
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004801661	0	38	-1.0	-53.63	330.60	2.26	-51.37
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004801662	0	36	-1.0	-53.20	307.00	2.46	-50.74
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(COC)O1	REAL250004801663	0	36	-1.0	-52.50	320.86	-0.09	-52.59
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004801664	0	35	-1.0	-47.86	305.30	2.87	-44.99
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004801665	0	37	-1.0	-50.81	318.75	1.99	-48.82
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004801666	0	36	-1.0	-45.73	315.85	0.51	-45.22
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004801667	0	46	-1.0	-47.11	353.26	3.36	-43.75
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004801668	0	39	-1.0	-58.19	327.15	2.60	-55.59
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004801669	0	35	-1.0	-47.06	307.39	1.64	-45.42
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004801670	0	35	-1.0	-46.41	316.86	2.62	-43.79
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004801671	0	34	-1.0	-46.43	303.93	0.86	-45.57
CCCN(C)S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004801672	0	39	-1.0	-49.91	324.75	2.14	-47.77
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)NC(=O)CC	REAL250004801673	0	38	-1.0	-45.20	324.75	-0.93	-46.13
CCCN(C)S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004801674	0	35	-1.0	-46.66	307.63	0.71	-45.95
CCCN(C)S(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004801675	0	35	-1.0	-54.08	302.12	-0.20	-54.28
CCCN(C)S(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004801676	0	35	-1.0	-48.23	308.03	1.69	-46.54
CCCCSCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801677	0	38	-1.0	-47.45	332.75	2.64	-44.81
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004801678	0	32	-1.0	-51.58	293.73	2.26	-49.32
CCCN(C)S(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004801679	0	35	-1.0	-51.62	313.99	-0.41	-52.03
CCCN(C)S(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004801680	0	40	-1.0	-54.48	341.96	-3.15	-57.63
CCCN(C)S(=O)(=O)[N-]C(=O)CCSC	REAL250004801681	0	32	-1.0	-44.71	289.96	0.98	-43.73
CCCN(C)S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004801682	0	38	-1.0	-48.65	324.62	2.17	-46.48
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004801683	0	37	-1.0	-47.64	322.37	1.49	-46.15
CCCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004801684	0	41	-1.0	-44.73	342.63	-0.52	-45.25
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)ON=C1CC	REAL250004801685	0	37	-1.0	-47.25	325.35	1.60	-45.65
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004801686	0	35	-1.0	-68.69	309.51	0.92	-67.77
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004801686	1	35	-1.0	-54.92	307.29	0.93	-53.99
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004801687	0	29	-1.0	-44.05	288.75	1.54	-42.51
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC)S1	REAL250004801688	0	35	-1.0	-50.63	317.36	2.64	-47.99
CCCCCCCCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801689	0	46	-1.0	-46.70	374.22	4.41	-42.29
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004801690	0	36	-1.0	-57.46	310.19	2.70	-54.76
CCCCCCCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801691	0	43	-1.0	-46.49	352.72	3.63	-42.86
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004801692	0	41	-1.0	-49.75	337.85	3.65	-46.10
CCCN(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004801693	0	41	-1.0	-48.32	348.13	4.31	-44.01
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004801694	0	38	-1.0	-45.98	326.11	0.26	-45.72
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004801695	0	35	-1.0	-61.01	311.50	2.42	-58.59
CCCSCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801696	0	35	-1.0	-47.69	311.25	1.86	-45.83
CCCN(C)S(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004801697	0	36	-1.0	-49.01	302.83	2.49	-46.52
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=C1	REAL250004801698	0	35	-1.0	-49.17	310.13	-1.18	-50.35
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004801699	0	31	-1.0	-45.54	294.80	0.76	-44.78
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004801700	0	34	-1.0	-60.56	306.39	-3.37	-63.93
CCCN(C)S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004801701	0	40	-1.0	-50.19	326.13	3.64	-46.55
CCCN(C)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004801702	0	39	-1.0	-49.00	335.20	4.04	-44.96
CCCN(C)S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004801703	0	36	-1.0	-51.09	300.56	2.32	-48.77
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004801704	0	35	-1.0	-47.03	303.74	0.86	-46.17
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004801705	0	38	-1.0	-49.17	329.45	1.31	-47.86
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004801706	0	28	-1.0	-49.30	282.85	-0.37	-49.67
CCCCSC(C)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801707	0	41	-1.0	-48.59	351.20	3.21	-45.38
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004801708	0	34	-1.0	-47.50	311.43	0.64	-46.86
CCCN(C)S(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004801709	0	41	-1.0	-47.33	350.32	3.16	-44.17
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)OCC	REAL250004801710	0	38	-1.0	-49.13	321.05	1.65	-47.48
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004801711	0	41	-1.0	-50.25	341.63	2.26	-47.99
CCCC(C)=CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801712	0	38	-1.0	-48.51	317.90	2.59	-45.92
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004801713	0	35	-1.0	-47.80	317.35	2.63	-45.17
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CC)C=CS1	REAL250004801714	0	35	-1.0	-50.18	311.43	2.46	-47.72
CCCN(C)S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004801715	0	31	-1.0	-61.82	286.76	-3.22	-65.04
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004801716	0	39	-1.0	-54.08	325.35	4.01	-50.07
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004801717	0	39	-1.0	-50.28	331.47	2.39	-47.89
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004801718	0	38	-1.0	-46.64	313.12	2.56	-44.08
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004801719	0	44	-1.0	-48.36	341.96	3.46	-44.90
CCCN(C)S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004801720	0	35	-1.0	-49.55	300.07	0.83	-48.72
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004801721	0	42	-1.0	-46.72	344.66	4.04	-42.68
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(CC)S1	REAL250004801722	0	34	-1.0	-49.35	312.35	0.64	-48.71
C=CCCOCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801723	0	36	-1.0	-48.85	314.11	1.45	-47.40
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004801724	0	35	-1.0	-65.59	307.06	-0.03	-65.62
CCCN(C)S(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004801725	0	39	-1.0	-46.96	334.38	-0.96	-47.92
CCCN(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004801726	0	33	-1.0	-43.96	285.77	-2.68	-46.64
CCCOCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801727	0	35	-1.0	-49.16	301.30	0.89	-48.27
CCCCOC(C)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801728	0	41	-1.0	-49.72	343.03	2.35	-47.37
CCCN(C)S(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004801729	0	41	-1.0	-48.86	340.37	2.18	-46.68
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004801730	0	44	-1.0	-49.79	360.59	2.87	-46.92
CCCN(C)S(=O)(=O)[N-]C(=O)CCCCOC	REAL250004801731	0	38	-1.0	-46.24	321.90	0.36	-45.88
C=CCCOC(C)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801732	0	39	-1.0	-49.74	334.34	2.13	-47.61
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004801733	0	37	-1.0	-50.61	318.85	1.44	-49.17
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004801734	0	31	-1.0	-49.68	290.86	-0.11	-49.79
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004801735	0	32	-1.0	-53.18	301.59	0.42	-52.76
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)OC	REAL250004801736	0	35	-1.0	-48.30	299.23	0.70	-47.60
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004801737	0	32	-1.0	-46.68	281.70	0.27	-46.41
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004801738	0	32	-1.0	-45.12	290.84	1.81	-43.31
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004801739	0	35	-1.0	-50.17	308.05	0.52	-49.65
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NN1CC	REAL250004801740	0	38	-1.0	-48.07	325.44	1.69	-46.38
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004801741	0	38	-1.0	-48.68	326.65	3.39	-45.29
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC	REAL250004801742	0	37	-1.0	-48.52	299.88	1.42	-47.10
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004801743	0	41	-1.0	-48.65	318.09	2.68	-45.97
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004801744	0	35	-1.0	-48.74	298.04	0.37	-48.37
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004801745	0	36	-1.0	-44.90	326.10	3.12	-41.78
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004801746	0	32	-1.0	-55.10	293.62	2.26	-52.84
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004801747	0	39	-1.0	-47.17	312.25	0.29	-46.88
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004801748	0	44	-1.0	-47.74	338.88	3.39	-44.35
CCCC(C)CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801749	0	40	-1.0	-46.50	323.18	2.53	-43.97
CCCN(C)S(=O)(=O)[N-]C(=O)C(SCC)C(C)C	REAL250004801750	0	41	-1.0	-49.60	342.45	3.07	-46.53
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004801751	0	43	-1.0	-46.58	340.33	3.04	-43.54
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004801752	0	35	-1.0	-56.47	308.72	2.86	-53.61
CCCN(C)S(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004801753	0	39	-1.0	-54.07	331.31	0.80	-53.27
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004801754	0	41	-1.0	-49.09	343.80	3.93	-45.16
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004801755	0	36	-1.0	-46.04	298.41	-0.11	-46.15
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004801756	0	28	-1.0	-53.82	268.57	-1.06	-54.88
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004801757	0	42	-1.0	-49.31	329.99	3.29	-46.02
CCCN(C)S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004801758	0	38	-1.0	-53.80	329.13	1.50	-52.30
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)OCCOCC	REAL250004801759	0	42	-1.0	-52.34	355.51	1.00	-51.34
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004801760	0	31	-1.0	-52.40	278.10	-2.63	-55.03
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004801761	0	33	-1.0	-58.24	302.25	1.38	-56.86
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004801762	0	41	-1.0	-49.21	343.58	3.92	-45.29
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004801763	0	38	-1.0	-49.28	307.62	2.13	-47.15
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004801764	0	35	-1.0	-68.99	305.73	1.24	-67.75
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004801765	0	39	-1.0	-50.19	322.49	3.96	-46.23
CCCN(C)S(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004801766	0	36	-1.0	-49.65	316.86	-2.54	-52.19
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004801767	0	41	-1.0	-47.53	342.01	4.01	-43.52
CCCN(C)S(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004801768	0	39	-1.0	-47.52	338.36	-1.74	-49.26
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004801769	0	39	-1.0	-48.09	321.12	2.95	-45.14
CCCN(C)S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004801770	0	43	-1.0	-47.03	343.46	2.98	-44.05
CCCN(C)S(=O)(=O)[N-]C(=O)CC(CC)C(C)C	REAL250004801771	0	43	-1.0	-47.27	328.67	2.65	-44.62
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)COC	REAL250004801772	0	35	-1.0	-45.12	298.61	-0.50	-45.62
C=CCOCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801773	0	33	-1.0	-49.46	292.71	0.66	-48.80
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004801774	0	35	-1.0	-47.04	309.45	2.82	-44.22
CCCN(C)S(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004801775	0	40	-1.0	-54.48	336.88	0.56	-53.92
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004801776	0	35	-1.0	-54.91	310.88	2.35	-52.56
CCCN(C)S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004801777	0	37	-1.0	-48.10	317.06	1.72	-46.38
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004801778	0	40	-1.0	-49.41	333.29	1.24	-48.17
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004801779	0	35	-1.0	-51.55	305.40	0.42	-51.13
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004801780	0	33	-1.0	-49.63	308.65	1.20	-48.43
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004801781	0	41	-1.0	-47.77	343.00	4.00	-43.77
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004801782	0	35	-1.0	-50.51	308.79	0.68	-49.83
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004801783	0	34	-1.0	-44.15	304.77	-3.21	-47.36
CCCCOCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801784	0	38	-1.0	-48.99	322.80	1.67	-47.32
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004801785	0	34	-1.0	-44.48	303.87	3.42	-41.06
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C(=O)NC)CCC1	REAL250004801786	0	39	-1.0	-47.20	325.75	-0.31	-47.51
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004801787	0	39	-1.0	-46.39	316.14	0.62	-45.77
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004801788	0	34	-1.0	-49.01	310.94	0.55	-48.46
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004801789	0	35	-1.0	-45.03	308.37	1.54	-43.49
CCCN(C)S(=O)(=O)[N-]C(=O)CCCC(=O)NCC	REAL250004801790	0	41	-1.0	-57.27	347.82	-0.32	-57.59
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004801791	0	36	-1.0	-50.02	310.30	3.28	-46.74
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004801792	0	41	-1.0	-48.63	328.24	2.90	-45.73
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004801793	0	37	-1.0	-54.00	319.50	-1.25	-55.25
CCCN(C)S(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004801794	0	40	-1.0	-50.50	332.90	0.36	-50.14
CCCCC(CC)CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801795	0	46	-1.0	-47.77	362.71	3.92	-43.85
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004801796	0	37	-1.0	-46.93	299.80	1.60	-45.33
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004801797	0	36	-1.0	-45.88	306.69	2.00	-43.88
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004801798	0	38	-1.0	-58.26	326.62	1.13	-57.13
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004801799	0	44	-1.0	-47.60	345.91	3.62	-43.98
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004801800	0	40	-1.0	-46.12	311.70	1.97	-44.15
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004801801	0	44	-1.0	-49.05	347.48	3.69	-45.36
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004801802	0	42	-1.0	-48.36	341.24	1.65	-46.71
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004801803	0	42	-1.0	-50.94	345.35	2.86	-48.08
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004801804	0	35	-1.0	-50.75	291.67	0.27	-50.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004801805	0	37	-1.0	-52.57	303.29	0.18	-52.39
CCCC(C)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801806	0	37	-1.0	-47.54	305.40	1.80	-45.74
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004801807	0	34	-1.0	-53.56	297.89	-1.20	-54.76
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004801808	0	35	-1.0	-47.61	314.11	2.45	-45.16
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004801809	0	40	-1.0	-47.12	321.96	2.19	-44.93
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004801810	0	41	-1.0	-49.18	343.57	3.91	-45.27
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004801811	0	35	-1.0	-47.26	313.23	2.27	-44.99
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CC)OC=N1	REAL250004801812	0	34	-1.0	-53.30	299.49	-1.87	-55.17
CCCCSCCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801813	0	41	-1.0	-44.53	354.43	3.44	-41.09
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004801814	0	42	-1.0	-48.91	342.34	3.63	-45.28
CCCN(C)S(=O)(=O)[N-]C(=O)CCCCSC	REAL250004801815	0	38	-1.0	-45.90	332.96	2.53	-43.37
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004801816	0	36	-1.0	-47.02	299.45	-0.21	-47.23
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004801817	0	41	-1.0	-49.32	321.63	2.71	-46.61
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004801818	0	35	-1.0	-58.58	309.65	1.79	-56.79
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004801819	0	44	-1.0	-49.14	328.75	3.16	-45.98
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004801820	0	35	-1.0	-50.32	306.08	1.91	-48.41
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004801821	0	35	-1.0	-48.89	310.58	2.85	-46.04
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004801822	0	42	-1.0	-48.83	344.60	1.57	-47.26
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)CC	REAL250004801823	0	40	-1.0	-45.52	312.65	2.11	-43.41
CCCCCCC(C)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801824	0	46	-1.0	-47.38	369.90	4.14	-43.24
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004801825	0	42	-1.0	-47.64	338.56	1.31	-46.33
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004801826	0	38	-1.0	-51.64	328.00	2.71	-48.93
CCCN(C)S(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004801827	0	44	-1.0	-46.90	353.34	3.92	-42.98
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004801828	0	34	-1.0	-48.26	294.06	1.03	-47.23
CCCCCC(C)CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801829	0	46	-1.0	-46.32	366.18	4.09	-42.23
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004801830	0	41	-1.0	-48.59	327.12	2.91	-45.68
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004801831	0	35	-1.0	-55.49	308.81	2.89	-52.60
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004801832	0	32	-1.0	-50.46	290.82	1.66	-48.80
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004801833	0	30	-1.0	-43.95	295.67	1.63	-42.32
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004801834	0	35	-1.0	-52.66	305.09	1.53	-51.13
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004801835	0	38	-1.0	-47.02	314.95	2.59	-44.43
C=CCOCCCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801836	0	39	-1.0	-48.43	335.16	1.12	-47.31
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004801837	0	31	-1.0	-41.77	284.86	0.90	-40.87
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004801838	0	44	-1.0	-47.57	336.80	3.39	-44.18
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004801839	0	38	-1.0	-52.07	327.00	1.06	-51.01
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801840	0	46	-1.0	-48.57	364.38	3.75	-44.82
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004801841	0	35	-1.0	-47.94	307.37	1.48	-46.46
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004801842	0	43	-1.0	-47.64	333.83	2.82	-44.82
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004801843	0	42	-1.0	-46.62	338.48	1.32	-45.30
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004801844	0	34	-1.0	-54.71	294.64	0.89	-53.82
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CC)CCC1	REAL250004801845	0	38	-1.0	-50.72	308.86	2.02	-48.70
CCCN(C)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004801846	0	41	-1.0	-48.61	327.44	3.32	-45.29
CCCN(C)S(=O)(=O)[N-]C(=O)CCOCC	REAL250004801847	0	35	-1.0	-44.85	300.76	-0.22	-45.07
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004801848	0	39	-1.0	-46.50	321.92	0.55	-45.95
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004801849	0	30	-1.0	-47.79	294.90	1.42	-46.37
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004801850	0	33	-1.0	-50.20	304.45	0.37	-49.83
CCCN(C)S(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004801851	0	46	-1.0	-46.49	370.29	4.14	-42.35
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004801852	0	38	-1.0	-47.35	329.30	2.46	-44.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004801853	0	35	-1.0	-52.33	310.89	-1.25	-53.58
CCCN(C)S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004801854	0	37	-1.0	-52.45	315.26	-0.46	-52.91
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004801855	0	39	-1.0	-50.97	320.93	2.93	-48.04
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004801856	0	32	-1.0	-43.12	285.10	1.18	-41.94
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CCC)CC1	REAL250004801857	0	38	-1.0	-50.50	317.93	2.63	-47.87
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)(CC)CC	REAL250004801858	0	43	-1.0	-50.27	331.76	2.38	-47.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CCOC)CCC1	REAL250004801859	0	42	-1.0	-50.46	341.93	1.11	-49.35
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004801860	0	33	-1.0	-57.05	291.94	1.62	-55.43
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004801861	0	39	-1.0	-51.38	319.26	1.65	-49.73
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004801862	0	36	-1.0	-51.10	299.85	-0.13	-51.23
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004801863	0	36	-1.0	-49.06	299.35	-0.35	-49.41
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004801864	0	38	-1.0	-47.61	316.39	0.22	-47.39
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004801865	0	38	-1.0	-47.25	323.51	1.89	-45.36
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004801866	0	34	-1.0	-47.95	300.07	0.94	-47.01
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004801867	0	44	-1.0	-48.87	341.27	3.15	-45.72
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC	REAL250004801868	0	38	-1.0	-50.66	317.43	3.55	-47.11
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004801869	0	36	-1.0	-47.63	304.23	-1.70	-49.33
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004801870	0	36	-1.0	-44.20	318.21	-0.88	-45.08
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004801871	0	34	-1.0	-48.76	294.02	0.97	-47.79
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC1(C)CC	REAL250004801872	0	38	-1.0	-48.57	309.42	2.38	-46.19
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004801873	0	36	-1.0	-50.11	302.96	2.44	-47.67
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004801874	0	40	-1.0	-55.63	338.82	2.07	-53.56
CCCN(C)S(=O)(=O)[N-]C(=O)CC(CC)CC	REAL250004801875	0	40	-1.0	-47.31	319.71	2.37	-44.94
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004801876	0	31	-1.0	-44.80	284.16	0.39	-44.41
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CCC)CCC1	REAL250004801877	0	41	-1.0	-51.29	329.74	2.81	-48.48
CCCN(C)S(=O)(=O)[N-]C(=O)C=C(CC)CC	REAL250004801878	0	38	-1.0	-48.62	315.00	2.54	-46.08
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004801879	0	34	-1.0	-49.15	299.29	0.98	-48.17
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004801880	0	41	-1.0	-47.41	328.56	3.00	-44.41
CCCN(C)S(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004801881	0	39	-1.0	-50.35	320.45	2.97	-47.38
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004801882	0	38	-1.0	-51.01	310.99	2.07	-48.94
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004801883	0	33	-1.0	-43.64	290.01	1.32	-42.32
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004801884	0	34	-1.0	-50.79	300.63	0.93	-49.86
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004801884	1	34	-1.0	-52.64	301.25	0.54	-52.10
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004801885	0	39	-1.0	-45.52	324.95	2.69	-42.83
CCCN(C)S(=O)(=O)[N-]C(=O)CC(OCC)C(C)C	REAL250004801886	0	44	-1.0	-49.78	353.81	2.48	-47.30
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004801887	0	35	-1.0	-53.28	308.20	1.50	-51.78
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004801888	0	37	-1.0	-44.88	317.03	1.05	-43.83
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801889	0	39	-1.0	-46.78	331.26	3.06	-43.72
CCCN(C)S(=O)(=O)[N-]C(=O)C=CSC	REAL250004801890	0	30	-1.0	-48.13	280.88	0.65	-47.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(CC)O1	REAL250004801891	0	39	-1.0	-52.28	323.47	1.89	-50.39
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004801892	0	41	-1.0	-48.74	320.80	3.41	-45.33
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004801893	0	44	-1.0	-49.21	340.07	3.47	-45.74
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004801894	0	35	-1.0	-57.20	307.62	2.83	-54.37
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1CC	REAL250004801895	0	37	-1.0	-54.25	312.71	1.62	-52.63
CCCN(C)S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004801896	0	39	-1.0	-46.91	323.39	3.77	-43.14
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004801897	0	34	-1.0	-55.02	300.05	0.86	-54.16
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004801898	0	35	-1.0	-50.09	307.90	1.68	-48.41
CCCC(C(=O)[N-]S(=O)(=O)N(C)CCC)C(C)C	REAL250004801899	0	43	-1.0	-46.85	335.14	3.55	-43.30
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004801900	0	39	-1.0	-52.51	327.46	3.47	-49.04
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004801901	0	35	-1.0	-55.23	307.88	0.10	-55.13
CCCN(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004801902	0	39	-1.0	-55.52	333.11	1.33	-54.19
CCCC(CCC)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801903	0	43	-1.0	-47.74	344.45	3.31	-44.43
CCCN(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004801904	0	44	-1.0	-46.86	332.92	3.23	-43.63
CCCN(C)S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004801905	0	31	-1.0	-49.76	290.08	1.48	-48.28
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004801906	0	38	-1.0	-45.60	317.26	0.14	-45.46
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004801907	0	42	-1.0	-46.98	332.64	1.06	-45.92
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004801908	0	32	-1.0	-49.04	285.99	0.86	-48.18
CCCN(C)S(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004801909	0	34	-1.0	-48.44	308.95	1.78	-46.66
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C(=O)OCC)CC1	REAL250004801910	0	38	-1.0	-47.89	330.05	2.35	-45.54
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004801911	0	35	-1.0	-49.15	305.78	1.55	-47.60
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004801912	0	39	-1.0	-50.34	330.10	0.92	-49.42
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CCC)N=N1	REAL250004801913	0	37	-1.0	-51.78	325.29	-0.06	-51.84
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004801914	0	35	-1.0	-45.30	305.28	2.87	-42.43
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)SC	REAL250004801915	0	35	-1.0	-45.68	307.66	1.48	-44.20
CCCN(C)S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004801916	0	39	-1.0	-50.80	322.41	1.89	-48.91
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004801917	0	36	-1.0	-51.11	299.49	1.12	-49.99
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004801918	0	36	-1.0	-51.07	301.50	2.34	-48.73
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004801919	0	33	-1.0	-46.74	303.82	-3.15	-49.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004801920	0	40	-1.0	-48.87	337.85	2.15	-46.72
CCCN(C)S(=O)(=O)[N-]C(=O)COC(C)CC	REAL250004801921	0	38	-1.0	-49.90	320.84	1.63	-48.27
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004801922	0	34	-1.0	-54.55	307.46	0.44	-54.11
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CC)N=CS1	REAL250004801923	0	34	-1.0	-48.55	307.41	0.51	-48.04
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004801924	0	37	-1.0	-61.95	324.01	2.52	-59.43
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004801925	0	37	-1.0	-50.51	325.59	2.63	-47.88
CCCN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004801926	0	39	-1.0	-50.74	313.76	2.54	-48.20
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004801927	0	38	-1.0	-50.10	327.89	1.99	-48.11
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004801928	0	38	-1.0	-48.86	327.70	2.36	-46.50
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004801929	0	36	-1.0	-50.53	308.16	2.03	-48.50
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004801930	0	33	-1.0	-44.58	282.47	-1.14	-45.72
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004801931	0	38	-1.0	-48.80	304.36	2.12	-46.68
CCCN(C)S(=O)(=O)[N-]C(=O)CCCCC(C)CC	REAL250004801932	0	46	-1.0	-46.54	367.02	4.01	-42.53
CCCN(C)S(=O)(=O)[N-]C(=O)COCCCOC	REAL250004801933	0	39	-1.0	-50.72	334.97	-0.04	-50.76
CCCCCC(CC)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801934	0	46	-1.0	-46.53	364.25	4.63	-41.90
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004801935	0	31	-1.0	-51.90	295.57	0.65	-51.25
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004801936	0	40	-1.0	-46.96	326.37	1.85	-45.11
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004801937	0	32	-1.0	-51.48	299.94	-0.03	-51.51
CCCN(C)S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004801938	0	38	-1.0	-50.16	314.11	1.22	-48.94
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004801939	0	41	-1.0	-46.83	339.07	0.87	-45.96
CCCN(C)S(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004801940	0	40	-1.0	-49.29	336.05	2.97	-46.32
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004801941	0	35	-1.0	-55.41	308.92	-0.39	-55.80
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004801942	0	40	-1.0	-47.83	332.95	1.85	-45.98
CCCC(CCC)CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801943	0	46	-1.0	-47.67	358.77	3.82	-43.85
CCCN(C)S(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004801944	0	34	-1.0	-46.90	306.36	1.67	-45.23
CCCC(=CC(=O)[N-]S(=O)(=O)N(C)CCC)CCC	REAL250004801945	0	44	-1.0	-48.83	358.00	4.09	-44.74
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004801946	0	40	-1.0	-48.41	329.05	1.88	-46.53
CCCN(C)S(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004801947	0	37	-1.0	-46.88	316.01	2.45	-44.43
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004801948	0	38	-1.0	-48.22	327.70	2.29	-45.93
C#CCCCCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801949	0	36	-1.0	-46.75	315.50	2.59	-44.16
CCCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004801950	0	36	-1.0	-52.53	306.20	0.93	-51.60
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004801951	0	36	-1.0	-44.11	311.08	0.74	-43.37
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004801952	0	31	-1.0	-48.79	277.86	-2.67	-51.46
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004801953	0	34	-1.0	-49.69	299.85	-1.94	-51.63
CCCN(C)S(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004801954	0	35	-1.0	-60.72	313.84	1.19	-59.53
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004801955	0	41	-1.0	-49.20	339.33	3.76	-45.44
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1CC	REAL250004801956	0	38	-1.0	-51.87	326.88	1.14	-50.73
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004801957	0	28	-1.0	-40.86	277.06	0.90	-39.96
CCCN(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004801958	0	39	-1.0	-58.10	336.12	-0.01	-58.11
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004801959	0	37	-1.0	-47.16	321.47	1.75	-45.41
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OCC	REAL250004801960	0	40	-1.0	-53.63	339.17	2.83	-50.80
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004801961	0	44	-1.0	-49.08	341.38	3.16	-45.92
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004801962	0	35	-1.0	-51.77	310.03	3.52	-48.25
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004801962	1	36	0.0	-65.39	313.46	4.01	-61.38
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004801963	0	36	-1.0	-44.33	315.19	-2.29	-46.62
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004801964	0	39	-1.0	-51.57	317.97	3.12	-48.45
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004801965	0	37	-1.0	-46.13	321.51	1.76	-44.37
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004801966	0	37	-1.0	-50.14	320.82	1.76	-48.38
C#CCOCCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801967	0	34	-1.0	-45.77	306.54	0.32	-45.45
C=C(C)C(CC(=O)[N-]S(=O)(=O)N(C)CCC)OCC	REAL250004801968	0	42	-1.0	-49.30	353.48	2.57	-46.73
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C(CC)CC	REAL250004801969	0	43	-1.0	-47.86	332.06	2.73	-45.13
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004801970	0	39	-1.0	-48.08	319.63	0.63	-47.45
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004801971	0	38	-1.0	-48.59	308.90	2.24	-46.35
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004801972	0	32	-1.0	-46.86	290.28	0.74	-46.12
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004801973	0	34	-1.0	-55.90	304.18	0.89	-55.01
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004801973	1	34	-1.0	-42.70	303.18	1.09	-41.61
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004801974	0	33	-1.0	-44.76	297.75	-1.30	-46.06
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004801975	0	30	-1.0	-44.22	272.68	0.13	-44.09
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(CC)CC	REAL250004801976	0	40	-1.0	-49.38	315.82	1.90	-47.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004801977	0	37	-1.0	-48.92	309.02	0.49	-48.43
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004801978	0	34	-1.0	-49.51	289.93	-0.06	-49.57
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=C1	REAL250004801979	0	41	-1.0	-48.03	348.13	4.16	-43.87
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004801980	0	35	-1.0	-47.52	308.20	1.44	-46.08
CC#CCCCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801981	0	36	-1.0	-49.14	315.83	2.76	-46.38
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004801982	0	36	-1.0	-45.41	298.80	-0.48	-45.89
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004801983	0	46	-1.0	-47.94	360.63	3.49	-44.45
CCCN(C)S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004801984	0	36	-1.0	-48.37	298.84	2.19	-46.18
CCCN(C)S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004801985	0	38	-1.0	-47.34	311.62	-2.29	-49.63
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)N(CC)CC	REAL250004801986	0	45	-1.0	-50.12	344.48	0.75	-49.37
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004801986	1	46	0.0	-35.09	345.43	2.93	-32.16
CCCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004801987	0	36	-1.0	-48.56	300.51	-0.20	-48.76
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004801988	0	33	-1.0	-53.58	303.66	-3.16	-56.74
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004801989	0	40	-1.0	-50.01	341.22	3.23	-46.78
CCCN(C)S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004801990	0	32	-1.0	-44.96	283.60	-2.56	-47.52
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004801991	0	35	-1.0	-58.10	309.83	1.28	-56.82
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004801992	0	44	-1.0	-46.56	323.03	3.60	-42.96
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004801993	0	31	-1.0	-43.80	284.96	0.31	-43.49
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(CC)=C1	REAL250004801994	0	38	-1.0	-58.52	328.09	1.01	-57.51
CCCN(C)S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004801995	0	38	-1.0	-47.39	311.91	-2.56	-49.95
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004801996	0	39	-1.0	-51.71	313.36	0.40	-51.31
C#CCCCCCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004801997	0	39	-1.0	-48.30	337.00	3.37	-44.93
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004801998	0	44	-1.0	-48.90	342.04	3.24	-45.66
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004801999	0	41	-1.0	-48.51	329.46	2.77	-45.74
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CCC)N=C1	REAL250004802000	0	38	-1.0	-49.89	330.29	1.44	-48.45
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004802001	0	38	-1.0	-48.07	319.94	0.35	-47.72
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004802002	0	38	-1.0	-50.00	324.84	2.68	-47.32
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004802003	0	38	-1.0	-49.32	322.08	3.22	-46.10
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004802004	0	38	-1.0	-48.86	322.16	3.25	-45.61
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCOC(CC)C1	REAL250004802005	0	42	-1.0	-47.94	340.41	1.45	-46.49
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)CC	REAL250004802006	0	40	-1.0	-47.52	317.97	2.23	-45.29
CCCN(C)S(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004802007	0	41	-1.0	-48.33	342.53	1.29	-47.04
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004802008	0	36	-1.0	-47.96	304.77	-0.25	-48.21
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)CCC)CCC1	REAL250004802009	0	39	-1.0	-48.92	320.61	3.25	-45.67
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004802010	0	39	-1.0	-48.86	327.48	3.77	-45.09
CCCN(C)S(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004802011	0	39	-1.0	-50.89	318.35	0.64	-50.25
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004802012	0	39	-1.0	-45.51	315.27	0.60	-44.91
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004802013	0	42	-1.0	-56.73	341.21	1.95	-54.78
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004802014	0	37	-1.0	-50.14	320.82	1.76	-48.38
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004802015	0	29	-1.0	-46.64	290.92	1.58	-45.06
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004802016	0	36	-1.0	-47.83	315.80	1.55	-46.28
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)CC	REAL250004802017	0	37	-1.0	-46.56	301.68	1.78	-44.78
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004802018	0	41	-1.0	-49.22	320.75	2.62	-46.60
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004802019	0	29	-1.0	-47.27	291.06	1.61	-45.66
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004802020	0	42	-1.0	-52.72	333.22	1.10	-51.62
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CN(CC)N=C1	REAL250004802021	0	38	-1.0	-50.47	329.59	1.38	-49.09
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004802022	0	38	-1.0	-50.52	327.43	1.19	-49.33
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC	REAL250004802023	0	41	-1.0	-48.99	340.97	3.87	-45.12
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004802024	0	34	-1.0	-51.68	300.29	1.13	-50.55
CCCN(C)S(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004802025	0	36	-1.0	-48.43	313.16	-0.48	-48.91
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004802026	0	32	-1.0	-52.15	287.41	0.83	-51.32
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802027	0	42	-1.0	-50.51	341.94	1.28	-49.23
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004802028	0	32	-1.0	-54.69	284.30	-0.82	-55.51
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](CC)CC1	REAL250004802029	0	44	-1.0	-48.07	346.47	3.54	-44.53
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004802030	0	41	-1.0	-48.74	324.10	2.81	-45.93
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004802031	0	36	-1.0	-55.65	310.45	-1.88	-57.53
CCCN(C)S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004802032	0	36	-1.0	-44.87	300.58	-0.15	-45.02
CCCN(C)S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004802033	0	34	-1.0	-44.86	287.71	1.14	-43.72
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004802034	0	35	-1.0	-46.49	301.10	1.05	-45.44
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004802035	0	39	-1.0	-51.33	313.81	2.93	-48.40
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004802036	0	32	-1.0	-48.33	285.98	0.68	-47.65
CCCN(C)S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004802037	0	34	-1.0	-46.29	301.43	-0.52	-46.81
CCCN(C)S(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004802038	0	38	-1.0	-49.25	317.04	1.21	-48.04
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004802039	0	36	-1.0	-55.21	307.22	-0.31	-55.52
CCCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CCCCC1	REAL250004802040	0	42	-1.0	-48.60	331.78	1.33	-47.27
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004802041	0	41	-1.0	-49.63	323.93	2.63	-47.00
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004802042	0	42	-1.0	-52.51	333.84	2.23	-50.28
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004802043	0	34	-1.0	-52.20	304.63	-0.04	-52.24
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC(OCC)C1	REAL250004802044	0	42	-1.0	-51.18	348.37	1.75	-49.43
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004802045	0	36	-1.0	-44.54	305.54	-2.24	-46.78
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004802046	0	38	-1.0	-45.92	326.90	1.07	-44.85
CCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004802047	0	35	-1.0	-47.25	295.21	1.64	-45.61
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(CC)=N1	REAL250004802048	0	34	-1.0	-52.52	303.49	-1.97	-54.49
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(OCC)=N1	REAL250004802049	0	35	-1.0	-50.90	314.80	-3.55	-54.45
CCCN(C)S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004802050	0	39	-1.0	-49.67	317.29	2.88	-46.79
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004802051	0	33	-1.0	-56.94	306.01	2.41	-54.53
CCCN(C)S(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004802052	0	36	-1.0	-55.63	311.31	1.20	-54.43
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O	REAL250004802053	0	42	-1.0	-58.91	344.58	2.10	-56.81
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004802054	0	41	-1.0	-48.36	322.72	2.76	-45.60
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004802055	0	38	-1.0	-48.84	322.16	3.24	-45.60
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004802056	0	30	-1.0	-49.04	273.61	0.02	-49.02
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004802057	0	37	-1.0	-55.97	321.81	1.50	-54.47
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004802058	0	35	-1.0	-49.92	295.28	1.71	-48.21
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004802059	0	36	-1.0	-48.33	317.22	3.02	-45.31
CCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004802060	0	32	-1.0	-47.08	278.28	1.05	-46.03
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004802061	0	38	-1.0	-46.37	318.52	2.40	-43.97
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004802062	0	36	-1.0	-49.95	322.74	3.00	-46.95
CCCN(C)S(=O)(=O)[N-]C(=O)C1(COCC)CC1	REAL250004802063	0	39	-1.0	-52.67	326.10	1.84	-50.83
CCCN(C)S(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004802064	0	39	-1.0	-49.68	311.52	1.97	-47.71
CCCN(C)S(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004802065	0	33	-1.0	-49.23	304.98	1.62	-47.61
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1CC	REAL250004802066	0	44	-1.0	-47.92	335.37	3.33	-44.59
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(CC)CCC	REAL250004802067	0	43	-1.0	-49.58	337.33	2.67	-46.91
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004802068	0	32	-1.0	-47.71	288.37	1.42	-46.29
CCCCC(C)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802069	0	40	-1.0	-47.51	326.90	2.58	-44.93
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004802070	0	31	-1.0	-42.35	276.81	-1.12	-43.47
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004802071	0	39	-1.0	-48.90	310.91	0.51	-48.39
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004802072	0	38	-1.0	-50.04	307.28	0.99	-49.05
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004802073	0	28	-1.0	-50.45	269.21	-0.95	-51.40
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004802074	0	34	-1.0	-54.44	309.58	0.38	-54.06
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004802075	0	33	-1.0	-42.78	304.20	1.34	-41.44
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004802076	0	38	-1.0	-44.78	321.61	2.57	-42.21
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004802077	0	35	-1.0	-39.32	297.71	1.24	-38.08
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004802078	0	38	-1.0	-51.43	310.21	0.92	-50.51
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004802079	0	35	-1.0	-44.84	302.09	1.79	-43.05
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004802080	0	42	-1.0	-46.04	326.92	0.13	-45.91
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004802080	1	43	0.0	-38.95	325.87	2.33	-36.62
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1	REAL250004802081	0	35	-1.0	-51.41	304.99	1.59	-49.82
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004802082	0	39	-1.0	-48.72	316.07	0.64	-48.08
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004802083	0	36	-1.0	-48.58	315.62	-0.11	-48.69
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004802084	0	36	-1.0	-57.49	307.13	2.09	-55.40
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004802085	0	39	-1.0	-47.82	315.06	0.43	-47.39
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004802086	0	31	-1.0	-52.76	289.80	0.29	-52.47
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004802087	0	38	-1.0	-52.29	324.98	2.22	-50.07
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(CC)=C1	REAL250004802088	0	37	-1.0	-49.45	320.68	1.73	-47.72
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004802089	0	31	-1.0	-44.14	294.60	0.74	-43.40
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004802090	0	40	-1.0	-54.09	333.85	2.50	-51.59
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004802091	0	35	-1.0	-52.65	313.57	-1.14	-53.79
CCCN(C)S(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004802092	0	36	-1.0	-47.80	314.31	2.07	-45.73
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004802093	0	34	-1.0	-46.14	311.15	0.68	-45.46
CCCN(C)S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004802094	0	35	-1.0	-47.47	313.77	0.10	-47.37
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004802095	0	40	-1.0	-45.12	331.96	2.05	-43.07
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004802096	0	31	-1.0	-45.82	279.39	0.78	-45.04
CCCN(C)S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004802097	0	37	-1.0	-49.35	310.45	0.14	-49.21
CCCN(C)S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004802098	0	34	-1.0	-50.08	292.26	-0.77	-50.85
CCCN(C)S(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004802099	0	36	-1.0	-50.92	305.39	1.38	-49.54
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004802100	0	34	-1.0	-47.88	299.63	0.96	-46.92
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004802101	0	34	-1.0	-44.02	295.28	1.12	-42.90
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004802102	0	33	-1.0	-49.56	305.53	-0.09	-49.65
CCCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004802103	0	39	-1.0	-48.55	314.79	0.56	-47.99
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004802104	0	37	-1.0	-55.80	323.93	2.95	-52.85
CCCN(C)S(=O)(=O)[N-]C(=O)C(OC)C(C)CC	REAL250004802105	0	41	-1.0	-49.38	335.63	1.89	-47.49
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004802106	0	34	-1.0	-47.69	305.63	-3.16	-50.85
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004802107	0	36	-1.0	-47.68	300.47	-0.20	-47.88
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004802108	0	29	-1.0	-49.46	280.28	0.61	-48.85
CCCN(C)S(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004802109	0	33	-1.0	-47.87	300.13	1.58	-46.29
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)CC	REAL250004802110	0	40	-1.0	-46.87	324.02	2.46	-44.41
CCCN(C)S(=O)(=O)[N-]C(=O)C1(OCC)CCCC1	REAL250004802111	0	42	-1.0	-49.21	336.68	1.50	-47.71
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004802112	0	36	-1.0	-54.87	310.59	1.93	-52.94
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCOC1CC	REAL250004802113	0	39	-1.0	-48.41	316.74	0.53	-47.88
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004802114	0	36	-1.0	-47.93	304.78	-0.24	-48.17
CCCN(C)S(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004802115	0	46	-1.0	-46.47	364.96	3.76	-42.71
CCCN(C)S(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004802116	0	44	-1.0	-48.55	356.56	1.68	-46.87
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004802117	0	38	-1.0	-49.03	306.95	2.00	-47.03
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004802118	0	32	-1.0	-52.02	295.79	1.78	-50.24
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004802119	0	35	-1.0	-52.45	304.42	1.36	-51.09
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004802120	0	39	-1.0	-50.10	333.14	4.09	-46.01
CCCN(C)S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004802121	0	29	-1.0	-47.22	269.55	-0.52	-47.74
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004802122	0	29	-1.0	-49.64	287.76	1.57	-48.07
CCCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004802123	0	39	-1.0	-52.37	321.66	1.14	-51.23
CCCC1=NC(C(=O)[N-]S(=O)(=O)N(C)CCC)=CO1	REAL250004802124	0	37	-1.0	-51.94	324.99	-1.20	-53.14
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004802125	0	31	-1.0	-49.97	281.61	-1.84	-51.81
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004802126	0	36	0.0	-57.98	313.20	4.01	-53.97
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004802126	1	35	-1.0	-46.59	309.87	3.53	-43.06
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004802127	0	35	-1.0	-52.62	309.46	1.46	-51.16
CCCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CCOCC1	REAL250004802128	0	40	-1.0	-47.54	310.55	0.67	-46.87
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004802129	0	38	-1.0	-53.65	323.98	2.02	-51.63
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004802130	0	38	-1.0	-45.62	325.44	1.98	-43.64
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004802131	0	32	-1.0	-51.60	302.72	0.14	-51.46
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004802132	0	39	-1.0	-48.57	315.50	2.50	-46.07
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004802133	0	32	-1.0	-50.57	292.07	1.75	-48.82
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004802134	0	37	-1.0	-48.53	323.49	-0.31	-48.84
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004802135	0	39	-1.0	-47.90	316.74	3.04	-44.86
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CC(C)=C1	REAL250004802136	0	40	-1.0	-47.07	342.93	2.39	-44.68
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004802137	0	36	-1.0	-45.14	316.27	1.54	-43.60
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004802138	0	29	-1.0	-46.34	268.74	0.68	-45.66
CCCN(C)S(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004802139	0	40	-1.0	-55.19	342.54	2.80	-52.39
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004802140	0	41	-1.0	-49.57	324.29	2.63	-46.94
CCCN(C)S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004802141	0	29	-1.0	-45.74	281.44	0.58	-45.16
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004802142	0	41	-1.0	-49.65	337.96	3.21	-46.44
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004802143	0	39	-1.0	-51.22	328.95	-0.79	-52.01
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004802144	0	44	-1.0	-48.89	338.42	3.15	-45.74
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802145	0	37	-1.0	-49.20	312.71	0.36	-48.84
CCCN(C)S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004802146	0	40	-1.0	-46.84	327.29	2.57	-44.27
CCCC1CCCC1C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802147	0	44	-1.0	-50.05	350.70	3.72	-46.33
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004802148	0	32	-1.0	-47.99	301.01	0.18	-47.81
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004802149	0	39	-1.0	-49.08	328.27	1.76	-47.32
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004802150	0	30	-1.0	-46.90	294.65	1.53	-45.37
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004802151	0	28	-1.0	-52.14	267.85	-0.52	-52.66
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC1CC	REAL250004802152	0	41	-1.0	-49.61	330.11	2.92	-46.69
C#CCOC(C)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802153	0	34	-1.0	-51.81	305.57	1.36	-50.45
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004802154	0	37	-1.0	-48.16	314.94	0.42	-47.74
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004802155	0	36	-1.0	-60.73	310.55	0.63	-60.10
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004802156	0	41	-1.0	-50.05	321.96	2.95	-47.10
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004802157	0	34	-1.0	-47.93	308.25	0.75	-47.18
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004802158	0	36	-1.0	-54.06	310.99	0.61	-53.45
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004802159	0	37	-1.0	-54.04	308.69	1.55	-52.49
CCCN(C)S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004802160	0	33	-1.0	-48.01	300.34	1.87	-46.14
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004802161	0	38	-1.0	-52.17	329.46	1.22	-50.95
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004802162	0	38	-1.0	-50.94	326.55	0.96	-49.98
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004802163	0	35	-1.0	-47.42	315.46	1.28	-46.14
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004802164	0	36	-1.0	-49.23	309.42	2.77	-46.46
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004802165	0	42	-1.0	-47.74	333.32	1.12	-46.62
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004802166	0	34	-1.0	-50.15	303.42	-1.00	-51.15
CCCN(C)S(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004802167	0	37	-1.0	-54.29	320.89	-3.28	-57.57
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802168	0	38	-1.0	-48.15	314.81	2.03	-46.12
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004802169	0	34	-1.0	-52.41	293.32	1.18	-51.23
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004802170	0	34	-1.0	-43.34	298.54	-0.29	-43.63
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1C	REAL250004802171	0	37	-1.0	-50.88	321.92	-0.43	-51.31
CCCN(C)S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004802172	0	36	-1.0	-48.67	306.59	2.40	-46.27
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004802173	0	42	-1.0	-49.35	323.56	3.13	-46.22
CCCN(C)S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004802174	0	33	-1.0	-55.40	293.13	1.35	-54.05
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004802175	0	32	-1.0	-50.31	295.68	1.73	-48.58
CCCC(OC)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802176	0	38	-1.0	-48.55	321.00	1.43	-47.12
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004802177	0	32	-1.0	-58.27	286.72	-0.21	-58.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004802178	0	31	-1.0	-54.81	291.15	0.73	-54.08
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004802179	0	35	-1.0	-55.01	309.79	-1.09	-56.10
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004802180	0	29	-1.0	-54.00	279.14	1.12	-52.88
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004802181	0	41	-1.0	-47.99	332.53	0.69	-47.30
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802182	0	38	-1.0	-48.89	320.02	2.74	-46.15
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004802183	0	28	-1.0	-48.30	269.01	-0.81	-49.11
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004802184	0	39	-1.0	-47.56	314.33	0.58	-46.98
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004802185	0	42	-1.0	-50.72	338.45	2.33	-48.39
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004802186	0	34	-1.0	-53.27	299.99	-1.92	-55.19
CCCN(C)S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004802187	0	38	-1.0	-46.82	319.84	2.85	-43.97
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004802188	0	36	-1.0	-52.05	316.61	0.72	-51.33
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004802189	0	34	-1.0	-49.09	307.06	0.65	-48.44
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004802190	0	34	-1.0	-46.17	311.39	0.76	-45.41
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004802191	0	37	-1.0	-52.11	322.57	-0.30	-52.41
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004802192	0	41	-1.0	-45.33	322.12	2.88	-42.45
CCCN(C)S(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004802193	0	39	-1.0	-55.68	325.71	1.04	-54.64
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC)O1	REAL250004802194	0	37	-1.0	-49.37	321.34	-1.17	-50.54
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004802195	0	35	-1.0	-50.96	309.44	-1.03	-51.99
CCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004802196	0	38	-1.0	-47.54	312.14	2.22	-45.32
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004802197	0	32	-1.0	-51.97	299.67	0.53	-51.44
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004802198	0	39	-1.0	-52.87	322.86	-0.64	-53.51
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004802199	0	36	-1.0	-45.56	307.20	2.01	-43.55
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004802200	0	34	-1.0	-55.89	301.43	-2.30	-58.19
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802201	0	37	-1.0	-51.33	330.40	3.80	-47.53
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004802202	0	40	-1.0	-53.91	339.00	2.09	-51.82
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004802203	0	31	-1.0	-52.66	282.22	-1.69	-54.35
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004802204	0	41	-1.0	-47.82	343.00	4.00	-43.82
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004802205	0	34	-1.0	-46.06	310.69	0.84	-45.22
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004802206	0	35	-1.0	-47.04	311.09	1.66	-45.38
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004802207	0	35	-1.0	-48.31	315.38	0.82	-47.49
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004802208	0	32	-1.0	-50.15	281.98	1.64	-48.51
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004802209	0	37	-1.0	-48.65	321.69	1.55	-47.10
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802210	0	36	-1.0	-46.83	309.12	2.02	-44.81
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004802211	0	41	-1.0	-50.30	333.55	0.49	-49.81
CCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004802212	0	33	-1.0	-46.85	285.37	-0.94	-47.79
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004802213	0	35	-1.0	-48.47	303.02	1.99	-46.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CC)N(C)C=C1	REAL250004802214	0	39	-1.0	-57.78	328.71	2.83	-54.95
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004802215	0	38	-1.0	-49.46	309.10	2.17	-47.29
CCCN(C)S(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004802216	0	32	-1.0	-49.55	302.53	0.68	-48.87
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004802217	0	38	-1.0	-45.16	316.82	2.51	-42.65
CCCN(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004802218	0	41	-1.0	-47.21	322.84	2.81	-44.40
CCCN(C)S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004802219	0	38	-1.0	-51.94	330.58	2.59	-49.35
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(OCC)C1	REAL250004802220	0	39	-1.0	-50.70	327.25	0.97	-49.73
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004802221	0	38	-1.0	-49.37	327.94	2.27	-47.10
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004802222	0	39	-1.0	-47.15	322.08	-0.99	-48.14
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004802223	0	37	-1.0	-44.97	320.02	2.47	-42.50
CCCN(C)S(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004802224	0	42	-1.0	-49.73	345.17	2.82	-46.91
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004802225	0	40	-1.0	-48.16	323.23	0.91	-47.25
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004802226	0	42	-1.0	-48.77	329.71	3.63	-45.14
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004802227	0	42	-1.0	-50.81	334.57	3.29	-47.52
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004802228	0	39	-1.0	-50.51	319.45	2.95	-47.56
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004802229	0	33	-1.0	-53.44	295.29	-0.28	-53.72
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004802230	0	37	-1.0	-52.53	303.40	0.18	-52.35
CCCN(C)S(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004802231	0	43	-1.0	-46.47	348.79	3.36	-43.11
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004802232	0	39	-1.0	-48.71	312.78	0.64	-48.07
CCCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004802233	0	42	-1.0	-52.53	339.19	1.68	-50.85
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004802234	0	38	-1.0	-51.60	314.55	1.62	-49.98
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004802235	0	38	-1.0	-48.04	312.08	2.39	-45.65
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004802236	0	35	-1.0	-46.92	318.95	1.13	-45.79
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)CC(F)F	REAL250004802237	0	37	-1.0	-45.75	312.06	2.57	-43.18
CCCN(C)S(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004802238	0	41	-1.0	-50.52	330.92	1.87	-48.65
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004802239	0	44	-1.0	-49.73	345.24	3.25	-46.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004802240	0	35	-1.0	-58.58	305.15	0.47	-58.11
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004802241	0	39	-1.0	-50.43	333.06	4.07	-46.36
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004802242	0	31	-1.0	-44.81	294.50	0.83	-43.98
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802243	0	46	-1.0	-48.29	357.64	3.67	-44.62
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)CC(C)C	REAL250004802244	0	43	-1.0	-47.00	338.42	3.58	-43.42
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004802245	0	40	-1.0	-48.32	322.89	1.68	-46.64
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004802246	0	35	-1.0	-47.10	300.07	0.95	-46.15
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004802247	0	41	-1.0	-46.00	330.02	0.84	-45.16
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004802248	0	38	-1.0	-51.69	312.07	2.29	-49.40
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(CC)=N1	REAL250004802249	0	37	-1.0	-55.92	320.88	1.63	-54.29
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004802250	0	37	-1.0	-56.08	317.35	1.39	-54.69
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004802251	0	35	-1.0	-45.97	306.29	1.98	-43.99
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)CCC)CCCC1	REAL250004802252	0	42	-1.0	-48.84	334.98	3.98	-44.86
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004802253	0	36	-1.0	-53.19	319.59	-0.90	-54.09
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004802254	0	31	-1.0	-42.97	284.70	0.88	-42.09
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004802255	0	37	-1.0	-49.11	303.66	2.49	-46.62
CCCC1=C(C(=O)[N-]S(=O)(=O)N(C)CCC)C=CN1	REAL250004802256	0	39	-1.0	-57.17	330.24	1.97	-55.20
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004802257	0	41	-1.0	-48.90	337.97	1.95	-46.95
CCCN(C)S(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004802258	0	34	-1.0	-51.09	307.52	2.07	-49.02
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004802259	0	39	-1.0	-48.24	314.53	2.93	-45.31
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004802260	0	35	-1.0	-48.61	303.95	2.82	-45.79
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004802261	0	35	-1.0	-59.17	308.49	1.77	-57.40
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004802262	0	32	-1.0	-47.51	286.35	1.39	-46.12
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004802263	0	39	-1.0	-44.38	323.68	0.27	-44.11
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004802264	0	38	-1.0	-46.74	322.18	1.18	-45.56
CCCN(C)S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004802265	0	33	-1.0	-49.14	290.62	1.80	-47.34
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004802266	0	41	-1.0	-47.48	317.07	2.69	-44.79
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004802267	0	38	-1.0	-48.26	313.76	2.37	-45.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004802268	0	32	-1.0	-47.11	295.80	1.70	-45.41
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004802269	0	32	-1.0	-53.37	280.04	1.28	-52.09
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802270	0	38	-1.0	-47.02	310.76	1.89	-45.13
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1COC	REAL250004802271	0	35	-1.0	-48.54	312.90	-0.89	-49.43
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004802272	0	42	-1.0	-48.59	336.87	3.35	-45.24
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004802273	0	39	-1.0	-48.98	320.73	2.86	-46.12
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004802274	0	35	-1.0	-55.28	308.44	-0.44	-55.72
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004802275	0	35	-1.0	-58.93	307.93	0.62	-58.31
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004802276	0	39	-1.0	-49.38	324.14	3.00	-46.38
CCCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004802277	0	33	-1.0	-47.51	285.72	-0.26	-47.77
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004802278	0	34	-1.0	-46.44	292.00	0.70	-45.74
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004802279	0	40	-1.0	-58.71	333.82	3.29	-55.42
CCCN(C)S(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004802280	0	39	-1.0	-48.21	328.83	0.82	-47.39
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004802281	0	35	-1.0	-56.73	307.27	0.49	-56.24
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004802282	0	35	-1.0	-44.71	293.93	1.61	-43.10
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)CCC)N=N1	REAL250004802283	0	35	-1.0	-52.05	316.59	-0.27	-52.32
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004802284	0	44	-1.0	-49.30	355.14	3.68	-45.62
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004802285	0	39	-1.0	-53.18	331.96	4.21	-48.97
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004802286	0	33	-1.0	-48.82	298.27	0.50	-48.32
CCCN(C)S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004802287	0	35	-1.0	-47.52	309.07	1.81	-45.71
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004802288	0	32	-1.0	-45.16	280.07	1.26	-43.90
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004802289	0	38	-1.0	-48.46	325.02	2.16	-46.30
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004802290	0	38	-1.0	-52.38	326.64	3.21	-49.17
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004802291	0	38	-1.0	-49.76	324.97	2.15	-47.61
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004802292	0	36	-1.0	-50.90	312.32	2.33	-48.57
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004802293	0	41	-1.0	-48.72	328.75	2.85	-45.87
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004802294	0	39	-1.0	-57.40	328.84	1.78	-55.62
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004802295	0	39	-1.0	-49.70	325.41	3.27	-46.43
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004802296	0	40	-1.0	-49.09	318.72	3.05	-46.04
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004802297	0	38	-1.0	-42.98	322.80	2.67	-40.31
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=NN(CC)C=C1	REAL250004802298	0	38	-1.0	-57.02	328.80	1.36	-55.66
CCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004802299	0	34	-1.0	-50.10	292.01	-0.28	-50.38
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O	REAL250004802300	0	41	-1.0	-56.27	341.35	-0.51	-56.78
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004802301	0	42	-1.0	-50.47	341.47	3.77	-46.70
CCCN(C)S(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004802302	0	39	-1.0	-47.69	338.18	2.88	-44.81
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CCC	REAL250004802303	0	40	-1.0	-48.73	321.38	2.19	-46.54
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004802304	0	40	-1.0	-46.70	326.69	1.21	-45.49
CCCN(C)S(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004802305	0	41	-1.0	-49.39	328.82	2.69	-46.70
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004802306	0	35	-1.0	-56.03	315.89	-0.20	-56.23
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004802307	0	36	-1.0	-44.27	317.40	2.55	-41.72
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004802308	0	36	-1.0	-48.28	297.62	2.27	-46.01
CCCN(C)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004802309	0	36	-1.0	-48.71	314.73	2.11	-46.60
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004802310	0	32	-1.0	-49.48	289.47	0.59	-48.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004802311	0	41	-1.0	-53.06	339.70	3.83	-49.23
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004802312	0	39	-1.0	-48.74	314.47	2.85	-45.89
CCCN(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004802313	0	40	-1.0	-49.41	342.97	2.53	-46.88
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004802314	0	35	-1.0	-51.52	310.84	2.96	-48.56
CCCN(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004802315	0	40	-1.0	-48.73	325.84	0.27	-48.46
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004802316	0	35	-1.0	-47.85	310.38	2.22	-45.63
CCCN(C)S(=O)(=O)[N-]C(=O)CCOCCCOC	REAL250004802317	0	42	-1.0	-45.54	355.93	-0.35	-45.89
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004802318	0	35	-1.0	-49.81	306.54	1.50	-48.31
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004802319	0	36	-1.0	-55.27	310.56	1.50	-53.77
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802320	0	40	-1.0	-46.46	332.19	2.55	-43.91
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004802321	0	35	-1.0	-43.99	304.60	-0.77	-44.76
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004802322	0	40	-1.0	-59.48	330.86	3.26	-56.22
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004802323	0	39	-1.0	-51.17	332.06	4.24	-46.93
CCCN(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004802324	0	42	-1.0	-50.30	328.21	2.75	-47.55
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004802325	0	38	-1.0	-46.88	325.37	2.22	-44.66
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004802326	0	38	-1.0	-49.64	308.66	1.99	-47.65
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1CC	REAL250004802327	0	39	-1.0	-52.20	315.66	2.01	-50.19
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004802328	0	42	-1.0	-48.14	335.24	1.38	-46.76
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004802329	0	35	-1.0	-52.74	311.96	-0.18	-52.92
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004802330	0	35	-1.0	-46.01	307.52	1.88	-44.13
CCCN(C)S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004802331	0	32	-1.0	-54.70	292.82	0.39	-54.31
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004802332	0	42	-1.0	-49.08	336.47	3.15	-45.93
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004802333	0	42	-1.0	-47.87	346.60	1.59	-46.28
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004802334	0	31	-1.0	-58.87	283.16	0.30	-58.57
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004802335	0	32	-1.0	-51.89	284.37	0.69	-51.20
CCCN(C)S(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004802336	0	36	-1.0	-47.82	308.68	-0.72	-48.54
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004802337	0	38	-1.0	-46.34	324.06	2.22	-44.12
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004802338	0	33	-1.0	-43.98	299.63	0.24	-43.74
CCCC(OCC)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802339	0	41	-1.0	-49.39	342.67	2.39	-47.00
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004802340	0	36	-1.0	-47.75	305.34	0.00	-47.75
CCCN(C)S(=O)(=O)[N-]C(=O)C(OCC)C1CC1	REAL250004802341	0	39	-1.0	-51.15	329.25	2.60	-48.55
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004802342	0	33	-1.0	-50.14	305.43	2.31	-47.83
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004802343	0	41	-1.0	-53.22	342.95	4.03	-49.19
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004802344	0	36	-1.0	-51.20	316.81	1.32	-49.88
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004802345	0	40	-1.0	-45.88	335.39	2.22	-43.66
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004802346	0	31	-1.0	-52.10	288.72	-0.10	-52.20
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004802347	0	31	-1.0	-46.57	277.52	-3.68	-50.25
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004802348	0	42	-1.0	-48.81	338.81	3.58	-45.23
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CCC	REAL250004802349	0	38	-1.0	-47.39	325.00	1.87	-45.52
CCCN(C)S(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004802350	0	35	-1.0	-47.48	307.15	2.30	-45.18
CCCN(C)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004802350	1	36	0.0	-43.92	309.53	2.78	-41.14
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004802351	0	32	-1.0	-45.37	296.72	0.79	-44.58
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004802352	0	41	-1.0	-49.33	348.06	4.05	-45.28
CCCN(C)S(=O)(=O)[N-]C(=O)C1(OCC)CCC1	REAL250004802353	0	39	-1.0	-49.06	321.42	0.96	-48.10
CCCCC(C(=O)[N-]S(=O)(=O)N(C)CCC)C(C)C	REAL250004802354	0	46	-1.0	-47.35	355.37	4.07	-43.28
CCCN(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004802355	0	39	-1.0	-49.44	324.29	2.05	-47.39
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004802356	0	34	-1.0	-48.38	291.38	-0.08	-48.46
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004802357	0	36	-1.0	-48.80	299.56	2.34	-46.46
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004802358	0	42	-1.0	-48.57	338.68	3.57	-45.00
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004802359	0	32	-1.0	-57.28	301.73	0.29	-56.99
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004802360	0	29	-1.0	-49.95	287.77	1.58	-48.37
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004802361	0	36	-1.0	-49.45	303.79	2.37	-47.08
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004802362	0	37	-1.0	-52.75	323.42	0.00	-52.75
CCCN(C)S(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004802363	0	35	-1.0	-50.95	307.21	0.63	-50.32
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004802364	0	29	-1.0	-50.55	287.74	1.51	-49.04
CCCN(C)S(=O)(=O)[N-]C(=O)CC(CC)C(C)(C)C	REAL250004802365	0	46	-1.0	-47.10	347.09	3.13	-43.97
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004802366	0	32	-1.0	-49.66	299.90	1.12	-48.54
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004802367	0	31	-1.0	-48.85	287.62	-2.40	-51.25
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004802368	0	34	-1.0	-51.45	304.06	1.19	-50.26
CCCN(C)S(=O)(=O)[N-]C(=O)C(OCC)C(C)C	REAL250004802369	0	41	-1.0	-50.04	334.90	2.58	-47.46
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004802370	0	41	-1.0	-45.04	332.69	0.04	-45.00
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004802371	0	38	-1.0	-45.59	316.36	-0.52	-46.11
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004802372	0	31	-1.0	-45.50	279.25	0.07	-45.43
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1CC	REAL250004802373	0	34	-1.0	-45.89	300.73	0.80	-45.09
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004802374	0	36	-1.0	-48.95	318.13	2.29	-46.66
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004802375	0	37	-1.0	-64.72	319.20	-2.04	-66.76
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)NC(C)=O	REAL250004802376	0	38	-1.0	-45.22	318.13	-1.12	-46.34
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004802377	0	32	-1.0	-51.66	283.72	1.10	-50.56
CCCN(C)S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004802378	0	34	-1.0	-46.83	297.90	-1.05	-47.88
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004802379	0	35	-1.0	-60.00	308.53	2.49	-57.51
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004802380	0	37	-1.0	-46.68	320.60	1.40	-45.28
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004802381	0	35	-1.0	-50.75	312.77	2.53	-48.22
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004802382	0	39	-1.0	-51.46	314.73	2.83	-48.63
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004802383	0	35	-1.0	-45.39	300.06	1.71	-43.68
CCCN(C)S(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004802384	0	42	-1.0	-50.12	334.63	1.77	-48.35
CCCN(C)S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004802385	0	40	-1.0	-49.17	322.23	0.81	-48.36
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)OCC	REAL250004802386	0	38	-1.0	-51.24	313.53	1.20	-50.04
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004802387	0	33	-1.0	-50.98	309.96	1.22	-49.76
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004802388	0	32	-1.0	-51.46	300.55	1.12	-50.34
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004802389	0	39	-1.0	-49.62	323.98	3.18	-46.44
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004802390	0	39	-1.0	-63.41	326.79	0.48	-62.93
CCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004802391	0	36	-1.0	-46.50	303.35	-0.15	-46.65
CCCN(C)S(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004802392	0	39	-1.0	-49.50	317.74	3.26	-46.24
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004802393	0	39	-1.0	-50.17	318.91	2.79	-47.38
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004802394	0	42	-1.0	-52.17	326.15	2.88	-49.29
CCCN(C)S(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004802395	0	38	-1.0	-45.48	316.94	1.48	-44.00
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004802396	0	30	-1.0	-52.81	273.74	-0.86	-53.67
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004802397	0	35	-1.0	-60.99	306.21	0.81	-60.18
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004802398	0	39	-1.0	-45.69	322.24	0.65	-45.04
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004802399	0	40	-1.0	-49.14	308.84	2.69	-46.45
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C	REAL250004802400	0	38	-1.0	-51.55	326.92	1.28	-50.27
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004802401	0	35	-1.0	-45.17	321.05	1.24	-43.93
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004802402	0	46	-1.0	-45.54	341.27	2.92	-42.62
CCCN(C)S(=O)(=O)[N-]C(=O)C=CCOC	REAL250004802403	0	33	-1.0	-49.96	292.16	-0.62	-50.58
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CC)CCNC1=O	REAL250004802404	0	39	-1.0	-49.25	316.11	-0.87	-50.12
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004802405	0	34	-1.0	-54.06	303.86	0.94	-53.12
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004802406	0	34	-1.0	-42.87	300.50	0.97	-41.90
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004802407	0	30	-1.0	-44.59	286.31	0.53	-44.06
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004802408	0	32	-1.0	-48.36	299.85	-0.06	-48.42
CCCN(C)S(=O)(=O)[N-]C(=O)CCCCCOCC	REAL250004802409	0	44	-1.0	-48.45	365.25	2.11	-46.34
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004802410	0	31	-1.0	-53.49	278.58	-0.07	-53.56
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004802411	0	34	-1.0	-45.46	304.39	3.26	-42.20
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004802412	0	39	-1.0	-49.87	324.84	3.22	-46.65
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1	REAL250004802413	0	38	-1.0	-51.13	324.61	1.16	-49.97
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004802414	0	35	-1.0	-53.59	308.84	0.27	-53.32
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=N1	REAL250004802415	0	40	-1.0	-53.80	341.61	2.52	-51.28
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004802416	0	40	-1.0	-54.27	320.84	1.81	-52.46
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004802417	0	30	-1.0	-51.33	276.53	-2.29	-53.62
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004802418	0	35	-1.0	-50.28	313.23	-0.50	-50.78
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004802419	0	34	-1.0	-49.97	302.65	-1.68	-51.65
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004802420	0	39	-1.0	-63.31	324.51	1.75	-61.56
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC1CC	REAL250004802421	0	44	-1.0	-51.29	341.45	3.25	-48.04
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004802422	0	34	-1.0	-50.94	305.09	1.20	-49.74
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004802423	0	32	-1.0	-51.56	287.18	0.72	-50.84
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004802424	0	35	-1.0	-53.07	307.85	2.18	-50.89
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004802425	0	36	-1.0	-61.94	304.13	-0.64	-62.58
CCCN(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004802426	0	35	-1.0	-48.62	302.58	-2.46	-51.08
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004802427	0	32	-1.0	-49.38	281.89	0.07	-49.31
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004802428	0	34	-1.0	-57.56	303.98	0.53	-57.03
CCCN(C)S(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004802429	0	41	-1.0	-50.73	336.81	-0.75	-51.48
CCCC(CC)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802430	0	40	-1.0	-46.73	321.25	3.06	-43.67
CCCN(C)S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004802431	0	37	-1.0	-51.12	320.69	3.48	-47.64
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004802432	0	39	-1.0	-48.14	313.32	2.76	-45.38
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C=C1	REAL250004802433	0	39	-1.0	-57.30	328.74	2.98	-54.32
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004802434	0	35	-1.0	-50.06	301.86	1.70	-48.36
CCCN(C)S(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004802435	0	42	-1.0	-48.80	339.84	1.76	-47.04
CCCN(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004802436	0	36	-1.0	-46.97	306.27	-1.76	-48.73
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC	REAL250004802437	0	38	-1.0	-56.92	324.02	1.58	-55.34
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004802438	0	33	-1.0	-50.05	305.27	2.19	-47.86
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004802439	0	39	-1.0	-48.01	330.25	3.49	-44.52
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802440	0	38	-1.0	-45.02	307.08	2.03	-42.99
CCCN(C)S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004802441	0	33	-1.0	-50.11	290.17	0.87	-49.24
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004802442	0	36	-1.0	-51.27	302.03	0.94	-50.33
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004802443	0	40	-1.0	-48.02	330.65	1.54	-46.48
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004802444	0	42	-1.0	-52.73	341.88	1.87	-50.86
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004802445	0	39	-1.0	-48.86	320.31	0.29	-48.57
C=C1CCC(C(=O)[N-]S(=O)(=O)N(C)CCC)CC1	REAL250004802446	0	39	-1.0	-48.08	319.67	2.71	-45.37
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004802447	0	42	-1.0	-47.68	325.77	3.14	-44.54
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004802448	0	36	-1.0	-48.14	313.18	1.94	-46.20
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004802449	0	34	-1.0	-43.60	300.65	0.96	-42.64
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004802450	0	39	-1.0	-49.52	313.49	1.59	-47.93
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004802451	0	39	-1.0	-48.82	314.07	3.28	-45.54
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004802452	0	36	-1.0	-48.99	299.92	2.74	-46.25
CCCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CCSC1	REAL250004802453	0	37	-1.0	-44.43	313.63	0.29	-44.14
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004802454	0	35	-1.0	-57.92	308.11	1.61	-56.31
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802455	0	40	-1.0	-48.22	320.81	0.92	-47.30
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004802456	0	39	-1.0	-59.64	325.57	-1.77	-61.41
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004802457	0	39	-1.0	-49.52	317.44	2.66	-46.86
C#CCSCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250004802458	0	31	-1.0	-49.14	295.53	1.59	-47.55
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)=O)=C1	REAL250004802459	0	36	-1.0	-54.83	318.40	0.70	-54.13
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004802460	0	30	-1.0	-58.34	274.24	-0.59	-58.93
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803461	0	41	-1.0	-51.53	341.50	4.11	-47.42
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(CC)CC	REAL250004803462	0	35	-1.0	-51.44	298.50	2.58	-48.86
CCCCCCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803463	0	38	-1.0	-50.98	329.98	3.11	-47.87
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004803464	0	33	-1.0	-59.11	304.77	-1.68	-60.79
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004803465	0	34	-1.0	-57.29	300.08	1.01	-56.28
CCOC(=O)CS(=O)(=O)[N-]C(=O)CSCCOC	REAL250004803466	0	34	-1.0	-51.16	322.19	0.40	-50.76
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC1OCC	REAL250004803467	0	34	-1.0	-50.93	310.07	0.69	-50.24
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004803468	0	30	-1.0	-55.65	285.95	1.13	-54.52
C=CCSCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803469	0	31	-1.0	-52.59	301.32	1.88	-50.71
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004803470	0	30	-1.0	-55.35	281.92	0.95	-54.40
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004803471	0	34	-1.0	-57.84	305.85	2.75	-55.09
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004803472	0	33	-1.0	-51.30	306.14	1.91	-49.39
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004803473	0	32	-1.0	-50.31	302.78	1.16	-49.15
CCOC(=O)CS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004803474	0	37	-1.0	-54.65	323.50	2.27	-52.38
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)NC(=O)CC	REAL250004803475	0	36	-1.0	-49.41	323.51	-0.66	-50.07
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004803476	0	33	-1.0	-50.63	306.39	0.97	-49.66
CCOC(=O)CS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004803477	0	33	-1.0	-53.00	300.05	-0.02	-53.02
CCOC(=O)CS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004803478	0	33	-1.0	-52.89	306.78	1.96	-50.93
CCCCSCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803479	0	36	-1.0	-52.22	331.51	2.90	-49.32
CCOC(=O)CS(=O)(=O)[N-]C(=O)CSC	REAL250004803480	0	27	-1.0	-52.51	267.05	0.44	-52.07
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)CC	REAL250004803481	0	32	-1.0	-51.92	282.66	1.30	-50.62
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCSC	REAL250004803482	0	30	-1.0	-49.03	288.72	1.25	-47.78
CCOC(=O)CS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004803483	0	36	-1.0	-53.26	323.38	2.43	-50.83
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004803484	0	32	-1.0	-52.35	284.41	1.21	-51.14
CCCCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803485	0	32	-1.0	-51.23	286.98	1.55	-49.68
CCCCCCCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803486	0	41	-1.0	-50.88	351.47	3.89	-46.99
CCCSCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803487	0	33	-1.0	-52.40	310.01	2.12	-50.28
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004803488	0	34	-1.0	-52.96	301.58	2.71	-50.25
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004803489	0	34	-1.0	-54.78	299.41	2.57	-52.21
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004803490	0	30	-1.0	-54.39	276.93	-0.03	-54.42
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(CC)OCC	REAL250004803491	0	36	-1.0	-53.78	319.81	1.78	-52.00
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004803492	0	39	-1.0	-55.01	340.39	2.40	-52.61
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803493	0	36	-1.0	-52.48	316.65	2.80	-49.68
CCOC(=O)CS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004803494	0	29	-1.0	-67.26	285.51	-2.90	-70.16
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004803495	0	37	-1.0	-55.27	330.22	2.53	-52.74
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004803496	0	30	-1.0	-54.39	276.93	-0.03	-54.42
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004803497	0	36	-1.0	-50.96	311.87	2.78	-48.18
CCOC(=O)CS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004803498	0	33	-1.0	-54.33	298.83	0.97	-53.36
C=CCCOCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803499	0	34	-1.0	-53.64	312.87	1.58	-52.06
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004803500	0	37	-1.0	-51.25	333.14	-0.69	-51.94
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004803501	0	31	-1.0	-48.63	284.52	-2.43	-51.06
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803502	0	39	-1.0	-54.69	341.78	2.49	-52.20
CCOC(=O)CS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004803503	0	39	-1.0	-53.79	339.12	2.31	-51.48
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCCOC	REAL250004803504	0	36	-1.0	-50.73	320.65	0.63	-50.10
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803505	0	37	-1.0	-54.67	333.09	2.28	-52.39
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004803506	0	29	-1.0	-53.69	289.71	0.17	-53.52
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(CC)OC	REAL250004803507	0	33	-1.0	-53.06	297.98	0.83	-52.23
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004803508	0	30	-1.0	-51.56	280.55	0.56	-51.00
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004803509	0	33	-1.0	-54.76	306.81	0.77	-53.99
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004803510	0	36	-1.0	-52.91	325.40	3.65	-49.26
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004803511	0	39	-1.0	-52.53	316.94	2.96	-49.57
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004803512	0	33	-1.0	-53.06	296.80	0.55	-52.51
CCCC(C)CC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803513	0	38	-1.0	-50.84	321.93	2.76	-48.08
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004803514	0	41	-1.0	-51.16	339.23	3.27	-47.89
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004803515	0	34	-1.0	-50.38	297.17	0.16	-50.22
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004803516	0	26	-1.0	-57.47	267.33	-0.79	-58.26
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004803517	0	29	-1.0	-55.80	278.44	-2.36	-58.16
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004803518	0	36	-1.0	-53.90	306.38	2.40	-51.50
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004803519	0	26	-1.0	-55.89	258.87	-3.18	-59.07
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004803520	0	34	-1.0	-54.71	315.61	-2.28	-56.99
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004803521	0	37	-1.0	-52.28	319.88	3.21	-49.07
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004803522	0	41	-1.0	-51.52	342.21	3.23	-48.29
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(CC)C(C)C	REAL250004803523	0	41	-1.0	-51.53	332.19	2.95	-48.58
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)COC	REAL250004803524	0	33	-1.0	-49.51	297.36	-0.24	-49.75
C=CCOCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803525	0	31	-1.0	-54.37	291.46	0.79	-53.58
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004803526	0	33	-1.0	-56.56	304.15	0.67	-55.89
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004803527	0	33	-1.0	-54.84	307.55	0.97	-53.87
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004803528	0	37	-1.0	-50.70	314.90	0.84	-49.86
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004803529	0	33	-1.0	-49.46	307.13	1.80	-47.66
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004803530	0	34	-1.0	-53.93	309.05	3.54	-50.39
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004803531	0	39	-1.0	-53.05	327.00	3.16	-49.89
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004803532	0	33	-1.0	-51.30	297.10	2.33	-48.97
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004803533	0	35	-1.0	-51.31	298.55	1.83	-49.48
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004803534	0	34	-1.0	-50.12	305.55	2.28	-47.84
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004803535	0	35	-1.0	-49.64	297.40	0.29	-49.35
CCCC(C)C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803536	0	35	-1.0	-52.22	304.15	2.05	-50.17
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004803537	0	32	-1.0	-56.53	296.64	-0.95	-57.48
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004803538	0	38	-1.0	-51.57	320.72	2.45	-49.12
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004803539	0	31	-1.0	-51.93	279.52	1.77	-50.16
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(CC)OC=N1	REAL250004803540	0	32	-1.0	-56.25	298.34	-1.62	-57.87
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004803541	0	36	-1.0	-50.43	331.72	2.79	-47.64
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004803542	0	34	-1.0	-51.42	298.20	0.04	-51.38
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004803543	0	39	-1.0	-53.28	320.48	2.97	-50.31
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004803544	0	33	-1.0	-55.11	304.84	2.19	-52.92
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004803545	0	33	-1.0	-51.92	291.89	2.07	-49.85
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(C)(C)CC	REAL250004803546	0	38	-1.0	-49.75	311.40	2.29	-47.46
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004803547	0	39	-1.0	-53.05	325.87	3.15	-49.90
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004803548	0	30	-1.0	-54.31	289.67	1.91	-52.40
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004803549	0	33	-1.0	-56.06	303.84	1.77	-54.29
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004803550	0	36	-1.0	-51.47	313.71	2.85	-48.62
C=CCOCCCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803551	0	37	-1.0	-53.26	333.91	1.38	-51.88
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004803552	0	29	-1.0	-53.77	271.74	-0.14	-53.91
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004803553	0	29	-1.0	-46.24	283.61	1.16	-45.08
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004803554	0	33	-1.0	-51.55	294.48	2.12	-49.43
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004803555	0	33	-1.0	-52.22	306.13	1.74	-50.48
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004803556	0	32	-1.0	-57.64	293.49	1.12	-56.52
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(CC)CCC1	REAL250004803557	0	36	-1.0	-54.74	307.72	2.30	-52.44
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004803558	0	39	-1.0	-53.23	326.20	3.60	-49.63
CCOCCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803559	0	33	-1.0	-49.25	299.51	0.04	-49.21
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004803560	0	37	-1.0	-50.97	320.68	0.81	-50.16
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004803561	0	33	-1.0	-53.77	289.35	1.80	-51.97
C=CCCCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803562	0	33	-1.0	-51.25	299.79	2.11	-49.14
CCOC(=O)CS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004803563	0	35	-1.0	-57.46	314.01	-0.33	-57.79
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004803564	0	37	-1.0	-54.61	319.79	3.21	-51.40
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004803565	0	30	-1.0	-47.37	283.95	1.45	-45.92
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004803566	0	31	-1.0	-55.08	282.03	1.92	-53.16
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004803567	0	31	-1.0	-60.56	290.79	1.93	-58.63
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004803568	0	37	-1.0	-55.37	318.11	1.86	-53.51
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004803569	0	34	-1.0	-54.41	298.71	0.17	-54.24
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004803570	0	34	-1.0	-53.32	299.19	-0.08	-53.40
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004803571	0	36	-1.0	-52.35	315.15	0.45	-51.90
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC	REAL250004803572	0	36	-1.0	-54.77	316.18	3.72	-51.05
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004803573	0	34	-1.0	-51.80	303.07	-1.44	-53.24
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004803574	0	32	-1.0	-52.88	292.86	1.22	-51.66
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC1(C)CC	REAL250004803575	0	36	-1.0	-52.78	308.16	2.58	-50.20
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004803576	0	34	-1.0	-53.73	301.82	2.71	-51.02
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(CC)CC	REAL250004803577	0	38	-1.0	-51.96	314.66	2.46	-49.50
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=C(CC)CC	REAL250004803578	0	36	-1.0	-52.35	313.75	2.73	-49.62
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004803579	0	32	-1.0	-53.52	298.04	1.25	-52.27
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004803580	0	39	-1.0	-51.78	327.31	3.23	-48.55
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004803581	0	37	-1.0	-54.08	319.30	3.20	-50.88
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004803582	0	31	-1.0	-48.05	288.77	1.58	-46.47
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004803583	0	32	-1.0	-54.77	299.39	1.19	-53.58
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004803583	1	32	-1.0	-56.75	300.00	0.80	-55.95
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004803584	0	33	-1.0	-52.87	291.71	1.94	-50.93
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004803585	0	33	-1.0	-56.57	307.05	1.79	-54.78
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004803586	0	35	-1.0	-49.05	315.78	1.32	-47.73
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803587	0	37	-1.0	-51.52	328.17	3.51	-48.01
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=CSC	REAL250004803588	0	28	-1.0	-52.07	279.64	0.91	-51.16
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(CC)O1	REAL250004803589	0	37	-1.0	-57.12	322.22	2.03	-55.09
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004803590	0	39	-1.0	-53.17	319.65	3.69	-49.48
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004803591	0	37	-1.0	-51.61	322.15	4.01	-47.60
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004803592	0	33	-1.0	-52.45	291.11	1.94	-50.51
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004803593	0	32	-1.0	-58.30	298.90	1.16	-57.14
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004803594	0	33	-1.0	-54.72	306.66	1.95	-52.77
CCCC(C(=O)[N-]S(=O)(=O)CC(=O)OCC)C(C)C	REAL250004803595	0	41	-1.0	-51.59	336.69	3.89	-47.70
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803596	0	41	-1.0	-51.94	342.06	4.08	-47.86
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004803597	0	36	-1.0	-50.23	316.02	0.40	-49.83
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004803598	0	30	-1.0	-53.57	284.74	1.12	-52.45
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004803599	0	33	-1.0	-53.34	304.54	1.77	-51.57
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004803600	0	37	-1.0	-53.52	330.56	1.04	-52.48
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(CC)SC	REAL250004803601	0	33	-1.0	-50.11	306.42	1.73	-48.38
CCOC(=O)CS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004803602	0	37	-1.0	-55.49	321.17	2.03	-53.46
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004803603	0	34	-1.0	-55.77	298.25	1.27	-54.50
CCOC(=O)CS(=O)(=O)[N-]C(=O)COC(C)CC	REAL250004803604	0	36	-1.0	-54.67	319.60	1.77	-52.90
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004803605	0	33	-1.0	-52.49	291.10	1.95	-50.54
CCOC(=O)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004803606	0	37	-1.0	-55.01	312.51	2.80	-52.21
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004803607	0	34	-1.0	-54.54	306.91	2.29	-52.25
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004803608	0	31	-1.0	-54.80	280.95	-0.89	-55.69
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004803609	0	36	-1.0	-53.50	307.79	2.49	-51.01
CCOC(=O)CS(=O)(=O)[N-]C(=O)COCCCOC	REAL250004803610	0	37	-1.0	-55.73	333.73	0.09	-55.64
CCOC(=O)CS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004803611	0	36	-1.0	-54.88	312.86	1.35	-53.53
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004803612	0	39	-1.0	-51.30	337.83	1.13	-50.17
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004803613	0	36	-1.0	-52.33	326.46	2.54	-49.79
C#CCCCCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803614	0	34	-1.0	-51.18	314.26	2.86	-48.32
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004803615	0	29	-1.0	-52.51	276.71	-2.42	-54.93
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004803616	0	32	-1.0	-52.98	298.70	-1.68	-54.66
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004803617	0	26	-1.0	-45.03	275.81	1.17	-43.86
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004803618	0	34	-1.0	-48.54	314.04	-2.00	-50.54
C#CCOCCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803619	0	32	-1.0	-49.93	305.29	0.58	-49.35
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)C(CC)CC	REAL250004803620	0	41	-1.0	-50.60	329.45	3.07	-47.53
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004803621	0	37	-1.0	-52.79	318.39	0.91	-51.88
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004803622	0	36	-1.0	-52.79	308.68	2.51	-50.28
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004803623	0	28	-1.0	-48.76	271.52	0.42	-48.34
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004803624	0	35	-1.0	-53.02	307.88	0.72	-52.30
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004803625	0	32	-1.0	-54.06	288.69	0.19	-53.87
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004803626	0	33	-1.0	-51.43	307.05	1.73	-49.70
CC#CCCCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803627	0	34	-1.0	-53.84	314.59	3.03	-50.81
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004803628	0	34	-1.0	-50.17	297.56	-0.22	-50.39
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004803629	0	34	-1.0	-52.54	297.64	2.44	-50.10
CCOC(=O)CS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004803630	0	30	-1.0	-48.95	282.36	-2.31	-51.26
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004803631	0	29	-1.0	-48.79	283.71	0.53	-48.26
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004803632	0	36	-1.0	-51.50	310.66	-2.31	-53.81
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004803633	0	37	-1.0	-55.79	312.21	0.66	-55.13
C#CCCCCCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803634	0	37	-1.0	-52.87	335.76	3.63	-49.24
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004803635	0	39	-1.0	-52.91	328.22	3.02	-49.89
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004803636	0	36	-1.0	-52.41	318.69	0.61	-51.80
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004803637	0	36	-1.0	-53.28	320.92	3.51	-49.77
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004803638	0	36	-1.0	-53.25	320.90	3.52	-49.73
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)C(C)CC	REAL250004803639	0	38	-1.0	-51.91	316.72	2.46	-49.45
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004803640	0	39	-1.0	-53.16	341.28	1.56	-51.60
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004803641	0	37	-1.0	-54.86	317.20	0.97	-53.89
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004803642	0	37	-1.0	-49.81	314.02	0.83	-48.98
C#CCCCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803643	0	31	-1.0	-52.97	292.76	2.07	-50.90
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004803644	0	33	-1.0	-51.23	294.92	2.00	-49.23
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(C)CC	REAL250004803645	0	35	-1.0	-50.94	300.44	2.00	-48.94
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004803646	0	39	-1.0	-53.75	319.51	2.84	-50.91
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004803647	0	32	-1.0	-55.99	299.04	1.39	-54.60
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004803648	0	34	-1.0	-53.10	312.02	-0.21	-53.31
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004803649	0	30	-1.0	-56.68	286.26	1.13	-55.55
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004803650	0	30	-1.0	-59.09	283.07	-0.57	-59.66
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004803651	0	39	-1.0	-52.85	322.87	3.01	-49.84
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004803652	0	34	-1.0	-49.43	299.35	0.11	-49.32
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004803653	0	32	-1.0	-51.38	290.52	1.32	-50.06
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004803654	0	33	-1.0	-52.05	302.36	1.41	-50.64
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004803655	0	37	-1.0	-55.65	312.58	3.21	-52.44
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004803656	0	30	-1.0	-52.74	284.73	0.94	-51.80
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004803657	0	32	-1.0	-50.27	300.19	-0.26	-50.53
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004803658	0	36	-1.0	-53.90	316.07	1.37	-52.53
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004803659	0	34	-1.0	-58.33	305.98	-0.04	-58.37
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004803660	0	39	-1.0	-53.73	322.68	2.86	-50.87
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004803661	0	34	-1.0	-48.74	304.40	-1.95	-50.69
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004803662	0	33	-1.0	-51.07	293.96	1.91	-49.16
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=COC(CC)=N1	REAL250004803663	0	32	-1.0	-55.54	302.34	-1.68	-57.22
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004803664	0	37	-1.0	-53.60	316.14	3.13	-50.47
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004803665	0	34	-1.0	-60.55	310.07	1.46	-59.09
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004803666	0	39	-1.0	-52.27	321.57	3.01	-49.26
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004803667	0	36	-1.0	-53.26	320.91	3.50	-49.76
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004803668	0	28	-1.0	-52.42	272.46	0.30	-52.12
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004803669	0	33	-1.0	-54.67	294.03	1.98	-52.69
CCOCC1(C(=O)[N-]S(=O)(=O)CC(=O)OCC)CC1	REAL250004803670	0	37	-1.0	-56.28	326.91	2.20	-54.08
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004803671	0	37	-1.0	-57.44	315.53	2.16	-55.28
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004803672	0	30	-1.0	-51.76	287.11	1.68	-50.08
CCCCC(C)C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803673	0	38	-1.0	-52.09	325.65	2.84	-49.25
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004803674	0	29	-1.0	-48.27	275.57	-0.85	-49.12
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004803675	0	37	-1.0	-52.52	309.76	0.79	-51.73
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004803676	0	36	-1.0	-54.35	306.53	1.11	-53.24
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004803677	0	26	-1.0	-53.68	268.06	-0.65	-54.33
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004803678	0	33	-1.0	-43.47	296.46	1.41	-42.06
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004803679	0	33	-1.0	-49.75	300.85	2.05	-47.70
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1	REAL250004803680	0	33	-1.0	-55.04	303.84	1.84	-53.20
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004803681	0	37	-1.0	-53.36	314.82	0.86	-52.50
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004803682	0	34	-1.0	-60.80	305.98	2.35	-58.45
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004803683	0	37	-1.0	-52.30	313.82	0.65	-51.65
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004803684	0	29	-1.0	-56.09	288.55	0.56	-55.53
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004803685	0	29	-1.0	-50.58	278.15	1.04	-49.54
CC=C(CC)C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803686	0	33	-1.0	-54.91	295.38	2.07	-52.84
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004803687	0	35	-1.0	-53.32	309.31	0.33	-52.99
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004803688	0	32	-1.0	-53.97	291.11	-0.57	-54.54
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004803689	0	34	-1.0	-55.33	304.23	1.54	-53.79
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004803690	0	32	-1.0	-52.69	298.39	1.24	-51.45
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004803691	0	32	-1.0	-48.91	294.04	1.39	-47.52
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004803692	0	37	-1.0	-52.57	313.61	0.81	-51.76
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(OC)C(C)CC	REAL250004803693	0	39	-1.0	-55.23	329.72	1.87	-53.36
CCOC(=O)CS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004803694	0	34	-1.0	-51.46	298.23	0.03	-51.43
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004803695	0	27	-1.0	-54.15	279.03	0.86	-53.29
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC(C)CC	REAL250004803696	0	38	-1.0	-51.31	322.77	2.72	-48.59
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCOC1CC	REAL250004803697	0	37	-1.0	-53.06	315.52	0.76	-52.30
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004803698	0	34	-1.0	-53.13	303.54	-0.03	-53.16
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004803699	0	36	-1.0	-52.88	305.79	2.27	-50.61
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004803700	0	30	-1.0	-55.98	294.64	2.08	-53.90
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004803701	0	33	-1.0	-55.67	303.27	1.63	-54.04
CCOC(=O)CS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004803702	0	27	-1.0	-51.89	268.30	-0.38	-52.27
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004803703	0	37	-1.0	-56.10	320.52	1.42	-54.68
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004803704	0	29	-1.0	-53.63	280.36	-1.57	-55.20
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004803705	0	33	-1.0	-56.69	308.21	1.74	-54.95
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004803706	0	36	-1.0	-50.24	324.20	2.25	-47.99
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004803707	0	37	-1.0	-52.62	314.36	2.78	-49.84
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004803708	0	30	-1.0	-54.34	290.92	2.02	-52.32
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004803709	0	37	-1.0	-51.71	315.60	3.28	-48.43
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC	REAL250004803710	0	33	-1.0	-53.39	297.28	2.22	-51.17
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004803711	0	27	-1.0	-50.78	267.50	0.94	-49.84
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004803712	0	39	-1.0	-54.16	323.04	2.90	-51.26
CCOC(=O)CS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004803713	0	27	-1.0	-50.25	280.20	0.84	-49.41
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004803714	0	39	-1.0	-53.38	338.03	3.55	-49.83
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803715	0	35	-1.0	-50.15	313.01	0.64	-49.51
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004803716	0	38	-1.0	-51.31	326.05	2.83	-48.48
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004803717	0	26	-1.0	-55.71	266.60	-0.25	-55.96
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC1CC	REAL250004803718	0	39	-1.0	-53.96	323.27	3.03	-50.93
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803719	0	32	-1.0	-56.94	304.57	1.47	-55.47
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=C(C)CC	REAL250004803720	0	33	-1.0	-52.63	295.15	2.03	-50.60
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004803721	0	35	-1.0	-52.59	313.70	0.68	-51.91
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004803722	0	39	-1.0	-54.32	320.81	3.24	-51.08
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004803723	0	32	-1.0	-51.67	307.10	1.01	-50.66
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803724	0	33	-1.0	-52.13	293.17	1.60	-50.53
CCOC(=O)CS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004803725	0	31	-1.0	-52.68	299.10	2.13	-50.55
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004803726	0	34	-1.0	-53.67	308.18	3.03	-50.64
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004803727	0	32	-1.0	-53.79	302.17	-0.73	-54.52
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004803728	0	35	-1.0	-59.38	319.64	-3.03	-62.41
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803729	0	36	-1.0	-52.88	313.57	2.30	-50.58
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC1CC	REAL250004803730	0	33	-1.0	-52.65	291.82	2.18	-50.47
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004803731	0	32	-1.0	-57.44	292.08	1.42	-56.02
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004803732	0	32	-1.0	-48.61	297.39	0.01	-48.60
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004803733	0	30	-1.0	-55.59	286.33	1.28	-54.31
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004803734	0	31	-1.0	-60.21	291.96	1.58	-58.63
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004803735	0	30	-1.0	-54.74	294.43	1.99	-52.75
CCCC(OC)C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803736	0	36	-1.0	-53.29	319.57	1.58	-51.71
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004803737	0	30	-1.0	-61.74	285.48	0.06	-61.68
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004803738	0	27	-1.0	-59.06	277.90	1.38	-57.68
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004803739	0	39	-1.0	-52.71	331.28	0.92	-51.79
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803740	0	36	-1.0	-53.26	318.78	3.00	-50.26
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004803741	0	26	-1.0	-53.11	267.76	-0.54	-53.65
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004803742	0	37	-1.0	-51.08	313.19	0.84	-50.24
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004803743	0	32	-1.0	-56.06	298.84	-1.66	-57.72
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004803744	0	36	-1.0	-51.34	318.59	3.11	-48.23
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004803745	0	39	-1.0	-49.44	320.88	3.06	-46.38
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004803746	0	36	-1.0	-51.36	310.89	2.49	-48.87
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004803747	0	30	-1.0	-55.28	298.42	0.80	-54.48
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004803748	0	34	-1.0	-49.76	305.95	2.29	-47.47
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004803749	0	33	-1.0	-51.94	296.30	2.22	-49.72
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004803750	0	29	-1.0	-55.69	280.98	-1.41	-57.10
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004803751	0	30	-1.0	-55.74	280.73	1.92	-53.82
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004803752	0	39	-1.0	-55.22	332.31	0.76	-54.46
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004803753	0	31	-1.0	-51.10	284.12	-0.68	-51.78
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004803754	0	33	-1.0	-51.51	303.47	2.11	-49.40
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004803755	0	36	-1.0	-53.75	307.95	2.45	-51.30
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004803756	0	39	-1.0	-50.93	321.69	3.03	-47.90
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004803757	0	36	-1.0	-56.72	329.33	2.85	-53.87
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC(OCC)C1	REAL250004803758	0	37	-1.0	-51.76	325.91	1.24	-50.52
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004803759	0	37	-1.0	-54.95	318.20	3.21	-51.74
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004803760	0	31	-1.0	-56.32	294.14	-0.00	-56.32
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004803761	0	35	-1.0	-57.29	302.16	0.44	-56.85
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004803762	0	41	-1.0	-51.00	347.55	3.62	-47.38
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004803763	0	37	-1.0	-52.11	311.64	0.91	-51.20
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004803764	0	36	-1.0	-52.35	310.84	2.63	-49.72
CCOC(=O)CS(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004803765	0	39	-1.0	-55.24	329.68	2.00	-53.24
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004803766	0	33	-1.0	-61.91	303.92	0.71	-61.20
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(CC)CC(C)C	REAL250004803767	0	41	-1.0	-51.88	337.32	3.83	-48.05
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004803768	0	33	-1.0	-51.84	298.92	1.21	-50.63
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004803769	0	39	-1.0	-50.51	328.78	1.01	-49.50
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004803770	0	36	-1.0	-55.85	310.92	2.56	-53.29
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004803771	0	33	-1.0	-50.75	305.05	2.23	-48.52
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004803772	0	29	-1.0	-47.65	283.45	1.14	-46.51
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004803773	0	35	-1.0	-53.32	302.41	2.74	-50.58
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004803774	0	39	-1.0	-53.51	336.77	2.09	-51.42
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004803775	0	37	-1.0	-52.64	313.29	3.19	-49.45
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004803776	0	31	-1.0	-53.61	286.95	2.25	-51.36
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004803777	0	30	-1.0	-52.61	285.11	1.65	-50.96
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004803778	0	39	-1.0	-51.76	315.84	2.88	-48.88
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004803779	0	36	-1.0	-53.07	312.52	2.63	-50.44
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004803780	0	30	-1.0	-57.76	278.89	1.56	-56.20
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803781	0	36	-1.0	-51.57	309.52	2.13	-49.44
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004803782	0	37	-1.0	-52.92	319.57	3.15	-49.77
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004803783	0	33	-1.0	-61.95	306.78	0.92	-61.03
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004803784	0	27	-1.0	-50.26	261.17	0.85	-49.41
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004803785	0	37	-1.0	-53.65	322.89	3.27	-50.38
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004803786	0	32	-1.0	-51.03	290.76	0.96	-50.07
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004803787	0	37	-1.0	-51.74	327.69	1.08	-50.66
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004803788	0	33	-1.0	-61.14	306.03	0.75	-60.39
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004803789	0	31	-1.0	-52.43	297.02	0.77	-51.66
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004803790	0	33	-1.0	-51.87	307.83	2.07	-49.80
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004803791	0	39	-1.0	-52.61	327.00	3.15	-49.46
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004803792	0	37	-1.0	-54.09	324.17	3.54	-50.55
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004803793	0	32	-1.0	-54.71	290.76	0.00	-54.71
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004803794	0	39	-1.0	-53.28	327.57	2.90	-50.38
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004803795	0	34	-1.0	-52.21	296.47	2.55	-49.66
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004803796	0	37	-1.0	-52.99	313.23	3.11	-49.88
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004803797	0	33	-1.0	-52.37	309.14	2.48	-49.89
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004803798	0	33	-1.0	-54.26	305.30	1.77	-52.49
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803799	0	38	-1.0	-50.48	330.94	2.82	-47.66
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004803800	0	36	-1.0	-53.96	307.43	2.22	-51.74
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1CC	REAL250004803801	0	37	-1.0	-57.22	314.44	2.13	-55.09
CCOC(=O)CS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004803802	0	30	-1.0	-59.86	291.57	0.53	-59.33
CCCC=CC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803803	0	33	-1.0	-53.15	300.16	2.15	-51.00
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004803804	0	29	-1.0	-62.37	282.02	0.58	-61.79
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004803805	0	30	-1.0	-56.37	283.22	0.95	-55.42
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004803806	0	34	-1.0	-52.61	307.43	-0.59	-53.20
CCCC(OCC)C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803807	0	39	-1.0	-53.83	341.27	2.56	-51.27
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004803808	0	34	-1.0	-51.87	304.09	0.27	-51.60
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(OCC)C1CC1	REAL250004803809	0	37	-1.0	-55.69	328.10	2.76	-52.93
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004803810	0	29	-1.0	-46.89	270.51	0.78	-46.11
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004803811	0	29	-1.0	-56.46	287.48	0.15	-56.31
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004803812	0	29	-1.0	-52.03	276.42	-3.39	-55.42
CCOC(=O)CS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004803813	0	33	-1.0	-52.46	305.91	2.56	-49.90
CCOC(=O)CS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004803813	1	34	0.0	-49.28	309.33	3.08	-46.20
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004803814	0	37	-1.0	-54.09	323.03	2.19	-51.90
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004803815	0	32	-1.0	-51.99	290.50	0.12	-51.87
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004803816	0	34	-1.0	-52.70	298.46	2.63	-50.07
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004803817	0	34	-1.0	-53.32	302.64	2.64	-50.68
CCOC(=O)CS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004803818	0	33	-1.0	-55.60	305.97	0.89	-54.71
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(OCC)C(C)C	REAL250004803819	0	39	-1.0	-55.05	333.65	2.72	-52.33
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004803820	0	36	-1.0	-48.81	309.78	-0.35	-49.16
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004803821	0	29	-1.0	-50.60	278.10	0.32	-50.28
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CON=C1CC	REAL250004803822	0	32	-1.0	-50.71	299.58	1.05	-49.66
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(CC)NC(C)=O	REAL250004803823	0	36	-1.0	-49.32	316.86	-0.86	-50.18
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004803824	0	30	-1.0	-55.27	282.43	1.17	-54.10
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004803825	0	32	-1.0	-52.00	296.14	-0.75	-52.75
CCOC(=O)CS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004803826	0	37	-1.0	-55.31	313.57	3.11	-52.20
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004803827	0	33	-1.0	-56.83	299.94	2.29	-54.54
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004803828	0	37	-1.0	-54.03	322.74	3.45	-50.58
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004803829	0	34	-1.0	-50.39	302.21	0.13	-50.26
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004803830	0	37	-1.0	-53.93	316.49	3.49	-50.44
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004803831	0	37	-1.0	-54.32	317.62	3.06	-51.26
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004803832	0	36	-1.0	-49.19	315.71	1.75	-47.44
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004803833	0	28	-1.0	-56.07	272.49	-0.60	-56.67
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004803834	0	37	-1.0	-50.74	316.20	0.74	-50.00
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=CCOC	REAL250004803835	0	31	-1.0	-54.55	290.92	-0.35	-54.90
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004803836	0	28	-1.0	-49.79	285.16	0.83	-48.96
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004803837	0	29	-1.0	-56.88	277.34	0.19	-56.69
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004803838	0	37	-1.0	-54.11	323.60	3.49	-50.62
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004803839	0	28	-1.0	-54.94	275.29	-2.02	-56.96
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004803840	0	32	-1.0	-54.83	301.41	-1.41	-56.24
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004803841	0	30	-1.0	-55.37	285.93	1.01	-54.36
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004803842	0	34	-1.0	-66.48	302.98	-0.52	-67.00
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004803843	0	33	-1.0	-54.12	299.91	-2.21	-56.33
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004803844	0	30	-1.0	-53.91	280.74	0.32	-53.59
CCCC(CC)C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803845	0	38	-1.0	-51.99	321.58	2.76	-49.23
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004803846	0	35	-1.0	-55.07	319.43	3.74	-51.33
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004803847	0	37	-1.0	-52.13	312.17	3.04	-49.09
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004803848	0	33	-1.0	-54.57	300.71	1.96	-52.61
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004803849	0	34	-1.0	-50.93	305.17	-1.48	-52.41
CCOC(=O)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004803850	0	37	-1.0	-52.02	328.49	3.80	-48.22
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803851	0	36	-1.0	-49.16	305.84	2.19	-46.97
CCOC(=O)CS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004803852	0	31	-1.0	-55.04	288.93	1.00	-54.04
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004803853	0	34	-1.0	-56.20	300.79	1.08	-55.12
C=C1CCC(C(=O)[N-]S(=O)(=O)CC(=O)OCC)CC1	REAL250004803854	0	37	-1.0	-52.06	318.52	2.98	-49.08
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004803855	0	37	-1.0	-53.38	312.34	1.71	-51.67
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004803856	0	37	-1.0	-53.87	314.18	3.25	-50.62
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004803857	0	33	-1.0	-62.09	307.80	1.41	-60.68
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004803858	0	37	-1.0	-53.31	316.37	2.93	-50.38
C#CCSCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803859	0	29	-1.0	-53.83	294.29	1.85	-51.98
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004803860	0	28	-1.0	-61.94	273.09	-0.31	-62.25
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004803861	0	33	-1.0	-50.73	292.41	1.55	-49.18
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1C(C)C1OCC	REAL250004803862	0	37	-1.0	-49.97	325.98	1.35	-48.62
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004803863	0	29	-1.0	-51.19	278.98	0.39	-50.80
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004803864	0	31	-1.0	-49.03	294.92	0.15	-48.88
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004803865	0	34	-1.0	-55.39	299.96	2.58	-52.81
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004803866	0	37	-1.0	-52.17	315.98	3.14	-49.03
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004803867	0	34	-1.0	-53.29	299.38	2.32	-50.97
CCCCC1(C(=O)[N-]S(=O)(=O)CC(=O)OCC)CC1	REAL250004803868	0	39	-1.0	-55.21	339.88	3.52	-51.69
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004803869	0	32	-1.0	-59.42	300.15	1.18	-58.24
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004803870	0	32	-1.0	-53.29	300.92	1.18	-52.11
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803871	0	36	-1.0	-50.23	313.86	2.52	-47.71
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1CC	REAL250004803872	0	37	-1.0	-50.09	321.19	0.88	-49.21
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004803873	0	34	-1.0	-54.16	308.30	0.36	-53.80
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004803874	0	27	-1.0	-49.03	270.47	0.41	-48.62
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004803875	0	36	-1.0	-55.15	311.37	2.61	-52.54
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004803876	0	34	-1.0	-52.67	299.14	2.29	-50.38
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004803877	0	37	-1.0	-53.54	311.62	0.26	-53.28
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004803878	0	32	-1.0	-64.72	300.03	-0.46	-65.18
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004803879	0	31	-1.0	-44.55	290.27	-0.39	-44.94
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004803880	0	33	-1.0	-51.86	303.60	-1.69	-53.55
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004803881	0	35	-1.0	-52.72	305.63	0.83	-51.89
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004803882	0	39	-1.0	-51.54	337.12	3.48	-48.06
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004803883	0	37	-1.0	-57.86	319.26	1.16	-56.70
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004803884	0	37	-1.0	-52.97	308.54	2.97	-50.00
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004803885	0	35	-1.0	-54.13	304.50	0.92	-53.21
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004803886	0	33	-1.0	-53.95	308.80	1.74	-52.21
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004803887	0	36	-1.0	-51.47	313.44	2.70	-48.77
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004803888	0	30	-1.0	-56.61	275.16	1.37	-55.24
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004803889	0	34	-1.0	-54.59	313.93	3.49	-51.10
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004803890	0	32	-1.0	-51.97	300.12	0.95	-51.02
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004803891	0	34	-1.0	-55.60	304.64	1.50	-54.10
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004803892	0	29	-1.0	-50.11	289.36	0.54	-49.57
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004803893	0	30	-1.0	-53.83	282.47	1.59	-52.24
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004803894	0	32	-1.0	-47.31	289.41	1.29	-46.02
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004803895	0	32	-1.0	-55.28	290.05	1.14	-54.14
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004803896	0	33	-1.0	-54.46	298.42	2.15	-52.31
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803897	0	36	-1.0	-51.35	321.14	2.76	-48.59
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004803898	0	28	-1.0	-47.79	275.48	1.21	-46.58
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004803899	0	36	-1.0	-51.90	321.37	0.27	-51.63
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004803900	0	31	-1.0	-53.90	294.58	1.17	-52.73
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004803901	0	28	-1.0	-61.07	271.48	1.04	-60.03
C=C(C)CCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803902	0	33	-1.0	-50.82	299.64	1.99	-48.83
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(CC)C(C)C	REAL250004803903	0	38	-1.0	-50.73	314.40	3.13	-47.60
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004803904	0	36	-1.0	-52.84	311.67	2.49	-50.35
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004803905	0	32	-1.0	-50.21	300.38	1.19	-49.02
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004803906	0	35	-1.0	-53.85	307.81	0.91	-52.94
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004803907	0	34	-1.0	-48.25	304.88	0.07	-48.18
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(CC)N=CO1	REAL250004803908	0	32	-1.0	-52.68	298.21	-1.69	-54.37
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004803909	0	29	-1.0	-56.92	284.37	-0.03	-56.95
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004803910	0	39	-1.0	-54.09	326.38	2.71	-51.38
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004803911	0	36	-1.0	-51.10	324.35	2.27	-48.83
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004803912	0	30	-1.0	-53.18	277.35	1.39	-51.79
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(F)CC	REAL250004803913	0	29	-1.0	-50.35	271.95	0.81	-49.54
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004803914	0	36	-1.0	-53.43	305.92	2.15	-51.28
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CNC=C1CC	REAL250004803915	0	34	-1.0	-61.58	308.73	1.62	-59.96
C#CC1(C(=O)[N-]S(=O)(=O)CC(=O)OCC)CCCC1	REAL250004803916	0	35	-1.0	-54.16	312.17	2.80	-51.36
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004803917	0	34	-1.0	-65.69	305.83	1.94	-63.75
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(CC)CCOC	REAL250004803918	0	39	-1.0	-52.53	333.75	1.05	-51.48
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004803919	0	33	-1.0	-53.07	304.26	0.50	-52.57
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004803920	0	32	-1.0	-53.04	288.64	0.63	-52.41
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004803921	0	34	-1.0	-57.84	306.65	3.21	-54.63
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004803922	0	30	-1.0	-51.57	281.66	-3.16	-54.73
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004803923	0	34	-1.0	-53.12	306.79	-1.50	-54.62
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004803924	0	27	-1.0	-48.07	261.29	0.89	-47.18
CCOC(=O)CS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004803925	0	28	-1.0	-53.52	274.31	-0.84	-54.36
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004803926	0	36	-1.0	-51.26	317.49	2.77	-48.49
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004803927	0	35	-1.0	-53.24	322.51	1.75	-51.49
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004803928	0	35	-1.0	-48.64	309.09	1.48	-47.16
CCCC(CC)CC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803929	0	41	-1.0	-51.85	339.97	3.36	-48.49
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004803930	0	31	-1.0	-51.94	299.97	2.40	-49.54
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004803931	0	31	-1.0	-53.64	289.55	2.19	-51.45
CCOC(=O)CS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004803932	0	32	-1.0	-52.53	295.68	-2.67	-55.20
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004803933	0	30	-1.0	-54.05	291.94	0.00	-54.05
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004803934	0	33	-1.0	-50.26	301.04	2.02	-48.24
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004803935	0	33	-1.0	-50.46	303.86	2.37	-48.09
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004803936	0	29	-1.0	-51.99	276.37	-3.39	-55.38
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004803937	0	29	-1.0	-51.99	276.42	-3.41	-55.40
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(CC)C1CC1	REAL250004803938	0	39	-1.0	-50.82	329.47	3.38	-47.44
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004803939	0	34	-1.0	-55.01	305.34	2.90	-52.11
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004803940	0	34	-1.0	-49.32	309.88	0.81	-48.51
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004803941	0	32	-1.0	-53.26	306.29	1.80	-51.46
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004803942	0	32	-1.0	-50.17	302.00	-1.83	-52.00
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004803943	0	33	-1.0	-59.17	294.18	1.87	-57.30
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004803944	0	39	-1.0	-54.29	326.95	3.02	-51.27
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)SCC	REAL250004803945	0	33	-1.0	-53.88	306.96	1.89	-51.99
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004803946	0	35	-1.0	-55.67	308.99	-0.11	-55.78
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004803947	0	39	-1.0	-53.20	328.20	3.02	-50.18
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004803948	0	32	-1.0	-49.23	293.16	1.55	-47.68
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004803949	0	29	-1.0	-48.73	284.76	0.77	-47.96
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004803950	0	32	-1.0	-54.59	306.15	0.14	-54.45
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004803951	0	32	-1.0	-64.89	301.78	1.54	-63.35
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004803952	0	35	-1.0	-50.27	308.90	2.06	-48.21
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803953	0	30	-1.0	-49.34	295.32	1.87	-47.47
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004803954	0	39	-1.0	-52.46	328.13	3.26	-49.20
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004803955	0	39	-1.0	-51.42	335.21	3.63	-47.79
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004803956	0	39	0.0	-58.07	325.10	2.33	-55.74
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004803956	1	39	0.0	-58.08	325.11	2.32	-55.76
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803957	0	39	-1.0	-49.49	326.34	2.90	-46.59
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(CC)OC	REAL250004803958	0	36	-1.0	-52.49	313.22	1.04	-51.45
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004803959	0	35	-1.0	-46.83	309.54	1.42	-45.41
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004803960	0	36	-1.0	-53.60	316.35	2.78	-50.82
CCOC(=O)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004803961	0	35	-1.0	-51.22	309.93	0.44	-50.78
CCOC(=O)CS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004803962	0	32	-1.0	-54.59	288.11	-0.05	-54.64
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004803963	0	34	-1.0	-52.04	297.99	2.44	-49.60
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004803964	0	32	-1.0	-52.42	294.63	1.15	-51.27
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004803965	0	39	-1.0	-53.04	332.47	3.24	-49.80
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004803966	0	31	-1.0	-50.94	293.63	0.99	-49.95
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004803967	0	33	-1.0	-45.36	301.45	1.40	-43.96
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004803968	0	34	-1.0	-54.59	313.93	3.49	-51.10
CCOC(=O)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004803969	0	35	-1.0	-54.55	309.89	0.48	-54.07
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004803970	0	33	-1.0	-49.23	298.21	1.97	-47.26
CCOC(=O)CS(=O)(=O)[N-]C(=O)CSCC	REAL250004803971	0	30	-1.0	-52.78	288.51	1.32	-51.46
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004803972	0	34	-1.0	-56.57	301.37	1.25	-55.32
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(=O)OCC)=C1	REAL250004803973	0	32	-1.0	-58.04	308.87	3.59	-54.45
CCOC(=O)CS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004803974	0	35	-1.0	-55.39	304.34	0.52	-54.87
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004803975	0	34	-1.0	-52.90	309.43	2.74	-50.16
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004803976	0	34	-1.0	-48.38	309.87	2.15	-46.23
CCOC(=O)CS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004803977	0	37	-1.0	-52.16	315.92	3.14	-49.02
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004803978	0	37	-1.0	-52.22	318.84	3.06	-49.16
CCOC(=O)CS(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C	REAL250004803979	0	41	-1.0	-51.37	327.27	2.85	-48.52
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004803980	0	34	-1.0	-52.96	297.58	2.68	-50.28
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004803981	0	35	-1.0	-55.30	314.15	0.88	-54.42
CCC=CC=CC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004803982	0	34	-1.0	-53.63	313.83	2.81	-50.82
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004803983	0	34	-1.0	-52.16	300.02	2.52	-49.64
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004803984	0	35	-1.0	-52.36	315.07	2.48	-49.88
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004803985	0	30	-1.0	-53.40	282.86	-0.47	-53.87
CCOC(=O)CS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004803986	0	31	-1.0	-54.40	294.87	-0.59	-54.99
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004803987	0	32	-1.0	-53.61	298.37	-0.70	-54.31
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004803988	0	31	-1.0	-56.42	289.56	2.09	-54.33
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004803989	0	28	-1.0	-54.79	279.52	-0.24	-55.03
CCOC(=O)CS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004803990	0	31	-1.0	-54.60	296.30	-0.97	-55.57
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004803991	0	37	-1.0	-52.57	315.88	3.29	-49.28
C=CC1(C(=O)[N-]S(=O)(=O)CC(=O)OCC)CCC1	REAL250004803992	0	34	-1.0	-54.43	299.02	2.59	-51.84
CCOC(=O)CS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004803993	0	35	-1.0	-51.86	304.03	0.42	-51.44
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004803994	0	34	-1.0	-54.66	302.61	2.60	-52.06
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004803995	0	33	-1.0	-52.61	308.96	1.76	-50.85
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004803996	0	28	-1.0	-53.76	272.59	0.32	-53.44
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004803997	0	37	-1.0	-49.96	316.58	0.61	-49.35
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004803998	0	30	-1.0	-54.38	276.93	-0.04	-54.42
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004803999	0	34	-1.0	-53.96	293.27	2.39	-51.57
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004804000	0	32	-1.0	-58.79	298.95	1.17	-57.62
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004804001	0	37	-1.0	-56.50	320.62	1.55	-54.95
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004804002	0	33	-1.0	-62.37	304.80	0.54	-61.83
CCCOCCCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004804003	0	39	-1.0	-52.89	342.51	1.60	-51.29
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004804004	0	35	-1.0	-58.74	316.34	0.98	-57.76
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004804005	0	37	-1.0	-52.40	311.22	1.57	-50.83
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004804006	0	37	-1.0	-52.30	324.26	3.45	-48.85
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)CC(C)CC	REAL250004804007	0	41	-1.0	-52.30	339.53	3.22	-49.08
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004804008	0	27	-1.0	-51.87	265.99	0.97	-50.90
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004804009	0	27	-1.0	-50.78	267.50	0.94	-49.84
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004804010	0	34	-1.0	-55.29	303.93	2.64	-52.65
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004804011	0	30	-1.0	-59.46	282.32	1.15	-58.31
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004804012	0	33	-1.0	-50.82	296.42	2.06	-48.76
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004804013	0	34	-1.0	-48.61	300.93	0.04	-48.57
CCOC(=O)CS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004804014	0	32	-1.0	-51.08	288.20	-0.20	-51.28
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004804015	0	33	-1.0	-54.00	295.37	2.11	-51.89
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004804016	0	33	-1.0	-51.26	307.98	2.34	-48.92
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004804017	0	34	-1.0	-52.52	294.64	-0.06	-52.58
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004804018	0	34	-1.0	-58.54	309.15	3.75	-54.79
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004804019	0	30	-1.0	-58.12	277.65	1.61	-56.51
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004804020	0	30	-1.0	-44.55	292.84	0.54	-44.01
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004804021	0	36	-1.0	-53.60	320.00	2.07	-51.53
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004804022	0	37	-1.0	-53.69	314.21	2.85	-50.84
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004804023	0	37	-1.0	-54.32	314.74	3.31	-51.01
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004804024	0	35	-1.0	-50.95	309.49	2.09	-48.86
CCOC(=O)CS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004804025	0	29	-1.0	-57.45	278.96	1.86	-55.59
CCOC(=O)CS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004804026	0	37	-1.0	-55.35	323.27	-1.66	-57.01
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004804027	0	39	0.0	-60.55	329.16	2.46	-58.09
C#CCOCC(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004804028	0	29	-1.0	-56.05	284.34	0.75	-55.30
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(=O)OCC	REAL250004804029	0	29	-1.0	-54.74	277.37	1.90	-52.84
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004804030	0	28	-1.0	-51.56	268.94	-3.28	-54.84
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004804031	0	27	-1.0	-51.54	281.41	0.92	-50.62
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004804032	0	35	-1.0	-54.90	301.55	2.94	-51.96
CCOC(=O)CS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004804033	0	34	-1.0	-53.61	305.99	2.72	-50.89
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004804034	0	34	-1.0	-63.45	309.97	2.40	-61.05
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004804035	0	29	-1.0	-52.65	280.74	-2.25	-54.90
C=CCS(=O)(=O)[N-]C(=O)COCCCCCC	REAL250004804036	0	37	-1.0	-50.42	321.71	2.98	-47.44
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)S1	REAL250004804037	0	26	-1.0	-49.69	267.72	-2.17	-51.86
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2ON=C(CC)C2=C1	REAL250004804038	0	32	-1.0	-43.99	298.68	0.19	-43.80
C=CCS(=O)(=O)[N-]C(=O)C(CC)OC1=CC=CC=C1C	REAL250004804039	0	38	-1.0	-53.28	322.86	4.30	-48.98
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(CC)C=C1	REAL250004804040	0	37	-1.0	-48.13	325.44	4.85	-43.28
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(S(C)=O)C=C1	REAL250004804041	0	30	-1.0	-60.11	290.97	0.62	-59.49
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCCOC2=C1	REAL250004804042	0	34	-1.0	-52.99	301.55	1.99	-51.00
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC(F)=CC=C2O1	REAL250004804043	0	31	-1.0	-49.41	292.52	3.01	-46.40
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC(F)=C2O1	REAL250004804044	0	31	-1.0	-55.33	292.45	3.01	-52.32
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004804045	0	29	-1.0	-54.71	274.78	0.95	-53.76
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=N2)C=C1	REAL250004804046	0	32	-1.0	-53.84	297.05	3.23	-50.61
C=CCS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004804047	0	28	-1.0	-46.94	272.53	2.33	-44.61
C=CCS(=O)(=O)[N-]C(=O)CCN1C(C)=CSC1=O	REAL250004804048	0	31	-1.0	-51.55	295.00	1.11	-50.44
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004804049	0	25	-1.0	-46.13	251.46	2.14	-43.99
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)COC2=C1	REAL250004804050	0	31	-1.0	-51.62	289.43	-0.72	-52.34
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCC(=O)NC2=C1	REAL250004804051	0	31	-1.0	-50.92	289.48	-0.74	-51.66
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(F)=C1	REAL250004804052	0	29	-1.0	-51.26	274.40	1.41	-49.85
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004804053	0	28	-1.0	-52.87	270.05	2.29	-50.58
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004804054	0	29	-1.0	-52.31	275.63	2.12	-50.19
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004804055	0	31	-1.0	-60.01	287.98	-1.90	-61.91
C=CCS(=O)(=O)[N-]C(=O)COC1=C(C)C=C(C)C=C1C	REAL250004804056	0	38	-1.0	-53.00	333.28	4.52	-48.48
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004804057	0	26	-1.0	-50.99	259.62	2.41	-48.58
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004804058	0	28	-1.0	-47.85	267.56	2.67	-45.18
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004804059	0	28	-1.0	-49.59	275.06	3.03	-46.56
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(CC)=C1	REAL250004804060	0	35	-1.0	-52.15	312.96	3.84	-48.31
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCOC2=C1	REAL250004804061	0	34	-1.0	-51.83	305.66	1.76	-50.07
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1	REAL250004804062	0	32	-1.0	-51.79	291.48	3.07	-48.72
C=CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004804063	0	25	-1.0	-45.19	251.60	2.15	-43.04
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC	REAL250004804064	0	32	-1.0	-53.22	289.47	1.96	-51.26
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C([N+](=O)[O-])=C1	REAL250004804065	0	30	-1.0	-53.45	282.93	3.20	-50.25
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(OC)C=C1	REAL250004804066	0	35	-1.0	-48.32	312.05	2.71	-45.61
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004804067	0	32	-1.0	-62.16	292.90	3.62	-58.54
C=CCS(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004804068	0	27	-1.0	-55.67	265.03	-0.04	-55.71
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004804069	0	28	-1.0	-51.75	269.94	2.43	-49.32
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(F)C=C2S1	REAL250004804070	0	28	-1.0	-49.13	283.37	3.43	-45.70
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(CC)C=C1	REAL250004804071	0	35	-1.0	-51.23	313.96	4.56	-46.67
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004804072	0	31	-1.0	-49.46	282.56	3.28	-46.18
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC(C)=CC=C1OC	REAL250004804073	0	36	-1.0	-56.58	320.83	3.15	-53.43
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C(F)=C1	REAL250004804074	0	32	-1.0	-49.41	296.88	1.98	-47.43
C=CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(C)=C1	REAL250004804075	0	35	-1.0	-53.08	309.11	3.66	-49.42
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004804076	0	30	-1.0	-52.89	286.92	2.21	-50.68
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004804077	0	28	-1.0	-49.55	265.47	2.73	-46.82
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=C2)=NN1	REAL250004804078	0	32	-1.0	-47.94	299.57	1.89	-46.05
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(OC)=C1	REAL250004804079	0	32	-1.0	-52.98	288.30	2.05	-50.93
C=CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1F	REAL250004804080	0	25	-1.0	-52.37	260.06	2.59	-49.78
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CCCC)C=C1	REAL250004804081	0	37	-1.0	-52.56	324.66	5.02	-47.54
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(N)=O)C=C1	REAL250004804082	0	33	-1.0	-58.08	306.77	-0.56	-58.64
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC(C(C)=O)=C(C)O1	REAL250004804083	0	36	-1.0	-47.83	327.27	2.94	-44.89
C=CCS(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004804084	0	30	-1.0	-53.94	286.06	0.34	-53.60
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC)C2=CC=CC=C12	REAL250004804085	0	35	-1.0	-61.89	314.89	4.54	-57.35
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004804086	0	28	-1.0	-47.34	265.88	-1.25	-48.59
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CN1C	REAL250004804087	0	31	-1.0	-49.99	288.01	2.43	-47.56
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C2CC2C)O1	REAL250004804088	0	36	-1.0	-52.51	323.83	4.26	-48.25
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004804089	0	25	-1.0	-52.73	251.31	2.49	-50.24
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=CC=CC=C21	REAL250004804090	0	34	-1.0	-52.70	303.84	4.73	-47.97
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004804091	0	25	-1.0	-47.54	255.50	2.54	-45.00
C=CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CS1	REAL250004804092	0	30	-1.0	-48.73	293.66	2.32	-46.41
C=CCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004804093	0	30	-1.0	-57.76	280.88	2.28	-55.48
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004804094	0	37	-1.0	-52.67	314.89	4.34	-48.33
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004804095	0	27	-1.0	-43.65	266.95	2.69	-40.96
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C=C1	REAL250004804096	0	28	-1.0	-46.32	277.46	3.02	-43.30
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004804097	0	25	-1.0	-50.63	255.51	2.53	-48.10
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004804098	0	28	-1.0	-50.40	277.81	3.03	-47.37
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C([N+](=O)[O-])C=C1	REAL250004804099	0	31	-1.0	-47.48	299.25	3.78	-43.70
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004804100	0	29	-1.0	-51.43	268.18	1.33	-50.10
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1Cl	REAL250004804101	0	25	-1.0	-46.82	268.02	3.00	-43.82
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(Cl)=C1	REAL250004804102	0	25	-1.0	-46.08	270.66	2.99	-43.09
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004804103	0	32	-1.0	-59.71	294.77	0.93	-58.78
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004804104	0	31	-1.0	-48.41	282.55	3.41	-45.00
C=CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004804105	0	32	-1.0	-54.06	293.06	2.66	-51.40
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004804106	0	34	-1.0	-52.58	298.93	3.94	-48.64
C=CCS(=O)(=O)[N-]C(=O)CC12CC3CC(CC(C3)C1)C2	REAL250004804107	0	42	-1.0	-49.25	316.09	4.42	-44.83
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004804108	0	31	-1.0	-45.87	288.97	3.48	-42.39
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1F	REAL250004804109	0	29	-1.0	-55.24	272.72	1.38	-53.86
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004804110	0	28	-1.0	-53.36	276.96	3.36	-50.00
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=C(C(C)C)C=C1	REAL250004804111	0	38	-1.0	-51.27	330.27	4.32	-46.95
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(NC(C)=O)C=C1	REAL250004804112	0	35	-1.0	-54.74	317.51	1.49	-53.25
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C=CC(C)=CC2=N1	REAL250004804113	0	31	-1.0	-60.96	288.77	3.00	-57.96
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL250004804114	0	33	-1.0	-50.11	299.50	4.80	-45.31
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(COC)=C1	REAL250004804115	0	32	-1.0	-55.22	293.84	1.74	-53.48
C=CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2S1	REAL250004804116	0	30	-1.0	-50.94	284.10	3.45	-47.49
C=CCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(C)C=C2S1	REAL250004804117	0	33	-1.0	-50.73	305.55	4.11	-46.62
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N2N=C(C)C=C2N=C1	REAL250004804118	0	33	-1.0	-46.69	303.65	1.79	-44.90
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004804119	0	26	-1.0	-49.95	262.37	0.84	-49.11
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004804120	0	33	-1.0	-51.43	298.52	1.22	-50.21
C=CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004804121	0	26	-1.0	-50.47	259.92	2.39	-48.08
C=CCS(=O)(=O)[N-]C(=O)C1C(C=C(C)C)C1(C)C	REAL250004804122	0	38	-1.0	-50.14	320.48	4.02	-46.12
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(OC)=C1	REAL250004804123	0	35	-1.0	-49.82	312.06	2.71	-47.11
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004804124	0	34	-1.0	-48.57	303.96	4.07	-44.50
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004804125	0	29	-1.0	-55.38	268.25	1.32	-54.06
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1	REAL250004804126	0	32	-1.0	-49.19	290.66	1.90	-47.29
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004804127	0	28	-1.0	-51.00	264.80	0.70	-50.30
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004804128	0	26	-1.0	-46.95	259.58	2.42	-44.53
C=CCS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1Cl	REAL250004804129	0	28	-1.0	-51.37	280.51	3.06	-48.31
C=CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1Cl	REAL250004804130	0	25	-1.0	-48.31	268.03	3.00	-45.31
C=CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC(Cl)=C1	REAL250004804131	0	25	-1.0	-45.45	272.23	3.03	-42.42
C=CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC(OC)=C1	REAL250004804132	0	33	-1.0	-55.27	297.71	0.64	-54.63
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004804133	0	31	-1.0	-52.38	276.21	3.30	-49.08
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004804134	0	31	-1.0	-54.46	281.58	3.34	-51.12
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1	REAL250004804135	0	28	-1.0	-45.84	277.88	3.12	-42.72
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)C=C1	REAL250004804136	0	32	-1.0	-51.48	290.04	2.27	-49.21
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004804137	0	28	-1.0	-45.85	267.56	2.67	-43.18
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL250004804138	0	30	-1.0	-44.17	282.92	3.20	-40.97
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004804139	0	25	-1.0	-50.59	249.72	2.15	-48.44
C=CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=C(F)C=C1	REAL250004804140	0	33	-1.0	-46.05	309.17	3.30	-42.75
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1OC	REAL250004804141	0	35	-1.0	-52.50	310.88	2.77	-49.73
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C(C)=O)=C1	REAL250004804142	0	34	-1.0	-60.72	312.84	2.89	-57.83
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C(C)C	REAL250004804143	0	38	-1.0	-53.29	328.68	4.37	-48.92
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(C)=C1	REAL250004804144	0	34	-1.0	-50.51	299.57	3.81	-46.70
C=CCS(=O)(=O)[N-]C(=O)COC1=C(C)C=CC=C1C	REAL250004804145	0	35	-1.0	-53.25	311.82	3.86	-49.39
C=CCS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CO1	REAL250004804146	0	32	-1.0	-54.19	301.86	-0.93	-55.12
C=CCS(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004804147	0	28	-1.0	-55.22	272.99	3.26	-51.96
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C#N	REAL250004804148	0	30	-1.0	-58.44	289.91	3.34	-55.10
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)C=C1C	REAL250004804149	0	37	-1.0	-48.53	319.30	4.55	-43.98
C=CCS(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1C	REAL250004804150	0	37	-1.0	-50.65	323.41	2.14	-48.51
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1C	REAL250004804151	0	34	-1.0	-53.01	303.04	1.39	-51.62
C=CCS(=O)(=O)[N-]C(=O)CNC(=O)NC1=CC=CC=C1	REAL250004804152	0	34	-1.0	-47.04	310.25	-0.35	-47.39
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCCC2=C1	REAL250004804153	0	34	-1.0	-51.66	306.96	2.98	-48.68
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC2=CC=CC=C2O1	REAL250004804154	0	32	-1.0	-52.06	301.30	3.70	-48.36
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(S1)N(C)N=C2C	REAL250004804155	0	31	-1.0	-51.39	301.50	1.64	-49.75
C=CCS(=O)(=O)[N-]C(=O)CCN1N=C(C)C=C1C	REAL250004804156	0	34	-1.0	-48.57	306.09	1.66	-46.91
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1Cl	REAL250004804157	0	31	-1.0	-49.90	295.23	3.78	-46.12
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL250004804158	0	33	-1.0	-48.63	305.21	1.75	-46.88
C=CCS(=O)(=O)[N-]C(=O)CCCNC(=O)C(C)(C)C	REAL250004804159	0	40	-1.0	-49.13	342.18	0.78	-48.35
C=CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C(C)(C)C	REAL250004804160	0	37	-1.0	-46.32	319.10	0.19	-46.13
C=CCS(=O)(=O)[N-]C(=O)CCNC(=O)C(C)(C)C	REAL250004804161	0	37	-1.0	-54.35	320.68	-0.01	-54.36
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)N=C1	REAL250004804162	0	27	-1.0	-43.51	273.44	1.26	-42.25
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250004804163	0	27	-1.0	-47.71	273.49	1.09	-46.62
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)S1	REAL250004804164	0	28	-1.0	-47.66	286.98	1.76	-45.90
C=CCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=NN1	REAL250004804165	0	31	-1.0	-46.70	284.79	0.42	-46.28
C=CCS(=O)(=O)[N-]C(=O)C1=CC(SC)=CC=C1C	REAL250004804166	0	32	-1.0	-52.57	294.96	3.65	-48.92
C=CCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)C=C(C)N2N=C1	REAL250004804167	0	33	-1.0	-67.19	305.53	2.05	-65.14
C=CCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004804168	0	27	-1.0	-65.40	262.48	0.86	-64.54
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(OC)=C1	REAL250004804169	0	33	-1.0	-52.90	297.39	1.24	-51.66
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1	REAL250004804170	0	31	-1.0	-52.93	281.66	3.46	-49.47
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(Cl)=C1	REAL250004804171	0	29	-1.0	-50.05	287.81	3.63	-46.42
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(OC)=C1	REAL250004804172	0	33	-1.0	-52.56	300.56	2.41	-50.15
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1[N+](=O)[O-]	REAL250004804173	0	31	-1.0	-61.88	294.08	3.61	-58.27
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004804174	0	31	-1.0	-52.11	276.21	3.32	-48.79
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004804175	0	28	-1.0	-52.10	266.58	2.64	-49.46
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C	REAL250004804176	0	32	-1.0	-52.12	290.15	3.11	-49.01
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1=O	REAL250004804177	0	30	-1.0	-59.02	286.06	3.50	-55.52
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004804178	0	31	-1.0	-54.66	277.15	3.22	-51.44
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1C	REAL250004804179	0	30	-1.0	-49.28	277.01	3.14	-46.14
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1[N+](=O)[O-]	REAL250004804180	0	30	-1.0	-58.23	281.83	2.94	-55.29
C=CCS(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004804181	0	28	-1.0	-47.26	274.80	1.30	-45.96
C=CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1	REAL250004804182	0	32	-1.0	-52.79	287.93	2.96	-49.83
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=C1	REAL250004804183	0	32	-1.0	-51.29	290.66	1.90	-49.39
C=CCS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004804184	0	37	-1.0	-48.01	303.33	3.58	-44.43
C=CCS(=O)(=O)[N-]C(=O)CSC1=CC=C(F)C=C1	REAL250004804185	0	29	-1.0	-46.42	286.07	3.14	-43.28
C=CCS(=O)(=O)[N-]C(=O)C1=CSC2=C1CCCC2	REAL250004804186	0	32	-1.0	-54.09	289.56	3.48	-50.61
C=CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004804187	0	31	-1.0	-48.88	294.28	3.28	-45.60
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(CC)S1	REAL250004804188	0	31	-1.0	-52.78	291.59	3.08	-49.70
C=CCS(=O)(=O)[N-]C(=O)CSC1=CC=C(C)C=C1	REAL250004804189	0	32	-1.0	-49.10	301.08	3.75	-45.35
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(C)=C(C)C2=C1	REAL250004804190	0	35	-1.0	-58.04	311.45	3.25	-54.79
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004804191	0	31	-1.0	-52.19	284.54	2.52	-49.67
C=CCS(=O)(=O)[N-]C(=O)C1=CC(CC)=C(C)S1	REAL250004804192	0	31	-1.0	-53.13	290.60	3.02	-50.11
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004804193	0	27	-1.0	-50.00	263.87	0.37	-49.63
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(Cl)=C1	REAL250004804194	0	29	-1.0	-50.81	286.80	2.91	-47.90
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(N(C)C)C=C1	REAL250004804195	0	37	-1.0	-53.74	323.28	3.54	-50.20
C=CCS(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004804196	0	31	-1.0	-58.42	287.89	0.06	-58.36
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)S1	REAL250004804197	0	27	-1.0	-49.13	273.79	1.53	-47.60
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004804198	0	25	-1.0	-50.84	260.05	2.60	-48.24
C=CCS(=O)(=O)[N-]C(=O)C1CCCN(C(N)=O)C1	REAL250004804199	0	34	-1.0	-55.26	291.01	-1.60	-56.86
C=CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(C#N)C=C1	REAL250004804200	0	33	-1.0	-49.69	308.50	3.39	-46.30
C=CCS(=O)(=O)[N-]C(=O)CCN1C=CC2=CC=CC=C21	REAL250004804201	0	35	-1.0	-47.12	315.36	4.60	-42.52
C=CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(F)C=C1	REAL250004804202	0	32	-1.0	-49.22	294.11	3.05	-46.17
C=CCS(=O)(=O)[N-]C(=O)CCSC1=CC=C(C)C=C1	REAL250004804203	0	35	-1.0	-47.58	322.75	4.54	-43.04
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCCCC)C=C1	REAL250004804204	0	38	-1.0	-51.07	333.03	3.85	-47.22
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004804205	0	30	-1.0	-45.14	289.37	3.27	-41.87
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=C(OC)C=C1	REAL250004804206	0	33	-1.0	-51.31	299.57	1.68	-49.63
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004804207	0	32	-1.0	-51.97	288.62	3.64	-48.33
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1OCC	REAL250004804208	0	36	-1.0	-56.95	321.29	3.41	-53.54
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(C)C)=C1	REAL250004804209	0	38	-1.0	-55.23	331.71	3.73	-51.50
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCCC2)S1	REAL250004804210	0	35	-1.0	-53.47	310.86	4.17	-49.30
C=CCS(=O)(=O)[N-]C(=O)CCC1=CNC2=CC=CC=C12	REAL250004804211	0	35	-1.0	-52.20	314.46	3.46	-48.74
C=CCS(=O)(=O)[N-]C(=O)C1=CSC2=C1CCC(C)C2	REAL250004804212	0	35	-1.0	-53.59	310.39	4.09	-49.50
C=CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=C(C)C=C1	REAL250004804213	0	36	-1.0	-48.63	324.18	3.91	-44.72
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C)=C1	REAL250004804214	0	32	-1.0	-52.27	291.48	3.07	-49.20
C=CCS(=O)(=O)[N-]C(=O)COC1=CC(C)=CC(C)=C1	REAL250004804215	0	35	-1.0	-52.57	312.89	3.73	-48.84
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1OC	REAL250004804216	0	33	-1.0	-57.42	299.32	2.15	-55.27
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C(C)=C1	REAL250004804217	0	35	-1.0	-52.54	308.47	3.61	-48.93
C=CCS(=O)(=O)[N-]C(=O)CCOC1=CC=C(C)C=C1	REAL250004804218	0	35	-1.0	-47.38	312.43	2.91	-44.47
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=C(CC)C=C1	REAL250004804219	0	35	-1.0	-51.51	312.96	3.84	-47.67
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C#N	REAL250004804220	0	30	-1.0	-59.32	290.30	2.80	-56.52
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CSC)C=C1	REAL250004804221	0	32	-1.0	-53.08	304.89	3.91	-49.17
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004804222	0	30	-1.0	-63.25	287.08	2.18	-61.07
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004804223	0	29	-1.0	-48.64	276.48	2.45	-46.19
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC(C)C2)S1	REAL250004804224	0	35	-1.0	-52.82	314.38	4.17	-48.65
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=NN2CC	REAL250004804225	0	33	-1.0	-53.98	304.52	1.36	-52.62
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004804226	0	22	-1.0	-46.66	246.97	1.57	-45.09
C=CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=C(C)C=C1	REAL250004804227	0	38	-1.0	-50.71	333.93	3.67	-47.04
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004804228	0	32	-1.0	-51.57	292.49	3.78	-47.79
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C(C)=C1	REAL250004804229	0	38	-1.0	-58.69	315.15	3.64	-55.05
C=CCS(=O)(=O)[N-]C(=O)C1CCN(C(C)=O)CC1	REAL250004804230	0	35	-1.0	-54.08	297.63	0.95	-53.13
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C(Cl)=C1	REAL250004804231	0	32	-1.0	-50.10	306.50	4.21	-45.89
C=CCS(=O)(=O)[N-]C(=O)CCCN1C(=O)CNC1=O	REAL250004804232	0	33	-1.0	-58.11	304.05	-1.67	-59.78
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C(=N1)C=CC=C2C	REAL250004804233	0	31	-1.0	-61.77	288.09	2.84	-58.93
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004804234	0	31	-1.0	-49.42	277.91	3.09	-46.33
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004804235	0	31	-1.0	-69.04	287.80	-1.89	-70.93
C=CCS(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004804236	0	28	-1.0	-58.26	265.33	1.23	-57.03
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCCCC2=C1	REAL250004804237	0	38	-1.0	-50.50	323.85	5.09	-45.41
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004804238	0	32	-1.0	-54.81	284.33	3.93	-50.88
C=CCS(=O)(=O)[N-]C(=O)CCC1=C(C)ON=C1C	REAL250004804239	0	33	-1.0	-46.49	299.68	2.17	-44.32
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)C=C1	REAL250004804240	0	32	-1.0	-53.06	293.83	1.75	-51.31
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(F)=CC=C2S1	REAL250004804241	0	28	-1.0	-50.01	283.37	3.43	-46.58
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004804242	0	29	-1.0	-54.10	273.26	-1.19	-55.29
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCCC2=C1	REAL250004804243	0	35	-1.0	-50.89	306.67	4.51	-46.38
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004804244	0	31	-1.0	-51.24	288.11	3.44	-47.80
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)C(OC)=C1	REAL250004804245	0	36	-1.0	-52.55	319.25	2.15	-50.40
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(NC)C([N+](=O)[O-])=C1	REAL250004804246	0	32	-1.0	-53.98	296.48	1.68	-52.30
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(C)C)C=C1	REAL250004804247	0	38	-1.0	-51.02	331.22	5.03	-45.99
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1C	REAL250004804248	0	35	-1.0	-52.00	311.55	3.78	-48.22
C=CCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=C(C)S1	REAL250004804249	0	34	-1.0	-52.91	312.10	3.78	-49.13
C=CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=C(Cl)N1C	REAL250004804250	0	26	-1.0	-44.92	275.63	2.73	-42.19
C=CCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004804251	0	35	-1.0	-50.66	295.16	4.81	-45.85
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(NC(C)=O)=N1	REAL250004804252	0	28	-1.0	-56.76	281.16	-1.10	-57.86
C=CCS(=O)(=O)[N-]C(=O)C1=CSC([N-]C(C)=O)=N1	REAL250004804252	1	27	-2.0	-105.99	277.86	-2.21	-108.20
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)C)C=C1	REAL250004804253	0	35	-1.0	-51.24	307.95	2.89	-48.35
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004804254	0	28	-1.0	-53.32	268.25	2.30	-51.02
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(C)C)C=C1	REAL250004804255	0	38	-1.0	-50.88	331.64	3.76	-47.12
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004804256	0	35	-1.0	-54.48	301.48	4.51	-49.97
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004804257	0	34	-1.0	-47.86	295.99	3.81	-44.05
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C=C1	REAL250004804258	0	29	-1.0	-52.19	277.93	1.61	-50.58
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=C2CCCC2=C1	REAL250004804259	0	36	-1.0	-52.72	315.63	4.30	-48.42
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)S1	REAL250004804260	0	32	-1.0	-53.20	293.57	3.57	-49.63
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004804261	0	29	-1.0	-53.18	275.85	2.97	-50.21
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC=C2O1	REAL250004804262	0	31	-1.0	-54.23	286.01	2.95	-51.28
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)C=C1	REAL250004804263	0	31	-1.0	-48.71	293.53	2.69	-46.02
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OCC)C=C1	REAL250004804264	0	35	-1.0	-48.90	312.51	2.83	-46.07
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004804265	0	32	-1.0	-51.52	292.48	3.79	-47.73
C=CCS(=O)(=O)[N-]C(=O)CCC1=NC2=CC=CC=C2O1	REAL250004804266	0	33	-1.0	-50.69	304.88	0.38	-50.31
C=CCS(=O)(=O)[N-]C(=O)CN1CCCS1(=O)=O	REAL250004804267	0	30	-1.0	-60.95	283.75	-2.58	-63.53
C=CCS(=O)(=O)[N-]C(=O)CC1=CN2C=CC=CC2=N1	REAL250004804268	0	31	-1.0	-63.66	287.26	3.21	-60.45
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004804269	0	29	-1.0	-63.60	273.28	-1.19	-64.79
C=CCS(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004804270	0	32	-1.0	-49.06	279.85	0.16	-48.90
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC=C)C=C1	REAL250004804271	0	33	-1.0	-51.08	302.94	2.85	-48.23
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC=C	REAL250004804272	0	33	-1.0	-59.84	300.86	3.92	-55.92
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004804273	0	28	-1.0	-46.66	263.59	0.79	-45.87
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1COC	REAL250004804274	0	32	-1.0	-51.31	286.65	1.88	-49.43
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)N=C1	REAL250004804275	0	31	-1.0	-52.65	281.06	0.90	-51.75
C=CCS(=O)(=O)[N-]C(=O)C1=C(CCC)N(C)N=C1	REAL250004804276	0	34	-1.0	-53.18	302.56	1.67	-51.51
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)N(C)N=C1	REAL250004804277	0	28	-1.0	-48.86	272.17	0.43	-48.43
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1CC	REAL250004804278	0	37	-1.0	-49.47	321.74	2.89	-46.58
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250004804279	0	32	-1.0	-59.62	298.39	3.05	-56.57
C=CCS(=O)(=O)[N-]C(=O)C1=C(N2C=NN=N2)C=CS1	REAL250004804280	0	27	-1.0	-64.19	271.62	1.41	-62.78
C=CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C2=CC=CC=C2N1	REAL250004804281	0	29	-1.0	-50.61	286.78	2.25	-48.36
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(SC(C)C)C=C1	REAL250004804282	0	35	-1.0	-50.89	316.60	4.42	-46.47
C=CCS(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004804283	0	27	-1.0	-49.38	271.54	0.77	-48.61
C=CCS(=O)(=O)[N-]C(=O)C1=C2NC(C)=C(C)C2=CC=C1	REAL250004804284	0	35	-1.0	-54.97	309.27	3.37	-51.60
C=CCS(=O)(=O)[N-]C(=O)C1CCCC(C(F)(F)F)C1	REAL250004804285	0	34	-1.0	-46.38	294.17	2.88	-43.50
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(=O)OC)C=C1	REAL250004804286	0	33	-1.0	-55.74	305.87	0.25	-55.49
C=CCS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004804287	0	35	-1.0	-51.23	297.61	2.50	-48.73
C=CCS(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004804288	0	28	-1.0	-44.15	276.24	0.12	-44.03
C=CCS(=O)(=O)[N-]C(=O)COCCOC1=CC=CC=C1	REAL250004804289	0	36	-1.0	-56.25	325.55	2.63	-53.62
C=CCS(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004804290	0	36	-1.0	-48.98	313.75	0.11	-48.87
C=CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC(OC)=C1	REAL250004804291	0	36	-1.0	-54.37	325.14	2.19	-52.18
C=CCS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004804292	0	29	-1.0	-53.59	271.66	-0.38	-53.97
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(C)=O)C=C1	REAL250004804293	0	33	-1.0	-50.70	302.44	3.02	-47.68
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)N=C(C)NC1=O	REAL250004804294	0	33	-1.0	-61.56	299.97	-0.15	-61.71
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)NC1=O	REAL250004804295	0	28	-1.0	-52.27	266.99	-1.61	-53.88
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)S1	REAL250004804296	0	28	-1.0	-45.32	289.82	3.12	-42.20
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=C(CCCC2=O)O1	REAL250004804297	0	34	-1.0	-58.09	303.33	2.38	-55.71
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)C)S1	REAL250004804298	0	33	-1.0	-49.92	305.04	1.69	-48.23
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CCC)S1	REAL250004804299	0	33	-1.0	-49.28	306.86	1.90	-47.38
C=CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004804300	0	31	-1.0	-55.99	277.43	1.87	-54.12
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004804301	0	25	-1.0	-42.34	255.72	1.25	-41.09
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004804302	0	29	-1.0	-48.78	273.73	0.76	-48.02
C=CCS(=O)(=O)[N-]C(=O)COCC1=CC=C(OC)C=C1	REAL250004804303	0	36	-1.0	-52.98	325.13	2.19	-50.79
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004804304	0	34	-1.0	-47.40	302.17	0.78	-46.62
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2)N=N1	REAL250004804305	0	31	-1.0	-53.07	294.35	1.60	-51.47
C=CCS(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004804306	0	29	-1.0	-66.38	278.37	2.52	-63.86
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=C(C)O2)=NN1	REAL250004804307	0	32	-1.0	-48.95	304.60	0.84	-48.11
C=CCS(=O)(=O)[N-]C(=O)CC(C)N1N=C(C)C=C1C	REAL250004804308	0	37	-1.0	-46.97	321.74	2.26	-44.71
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004804309	0	31	-1.0	-54.69	284.86	4.29	-50.40
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(F)F)=C1	REAL250004804310	0	29	-1.0	-53.18	278.01	1.60	-51.58
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1Cl	REAL250004804311	0	25	-1.0	-50.58	266.48	2.95	-47.63
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1OC	REAL250004804312	0	33	-1.0	-57.55	297.15	2.17	-55.38
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1OC	REAL250004804313	0	33	-1.0	-57.20	295.48	1.73	-55.47
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC	REAL250004804314	0	32	-1.0	-59.18	287.96	3.34	-55.84
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004804315	0	31	-1.0	-52.67	271.65	3.18	-49.49
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C(OC)=C1	REAL250004804316	0	36	-1.0	-51.06	319.90	1.80	-49.26
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1OC	REAL250004804317	0	33	-1.0	-56.66	299.44	2.48	-54.18
C=CCS(=O)(=O)[N-]C(=O)CN1C(C)=CC2=CC=CC=C21	REAL250004804318	0	35	-1.0	-52.07	313.40	4.52	-47.55
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004804319	0	29	-1.0	-57.76	281.02	3.18	-54.58
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC(C)=CC(C)=C2)CC1	REAL250004804320	0	38	-1.0	-51.60	325.09	5.76	-45.84
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C(C)=C1	REAL250004804321	0	37	-1.0	-61.17	314.32	1.93	-59.24
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004804322	0	35	-1.0	-50.98	298.52	4.68	-46.30
C=CCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004804323	0	33	-1.0	-47.40	292.04	2.44	-44.96
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004804324	0	31	-1.0	-57.35	280.23	4.23	-53.12
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C(C)(C)C)CC1	REAL250004804325	0	43	-1.0	-49.48	325.60	3.97	-45.51
C=CCS(=O)(=O)[N-]C(=O)C(CC)C1=CC=CC=C1	REAL250004804326	0	34	-1.0	-50.07	297.64	3.79	-46.28
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)(C)C)N=C1	REAL250004804327	0	37	-1.0	-52.82	311.56	1.94	-50.88
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)(C)C)N=C1C	REAL250004804328	0	40	-1.0	-54.82	336.71	2.44	-52.38
C=CCS(=O)(=O)[N-]C(=O)CCNC(=O)OCC	REAL250004804329	0	32	-1.0	-50.70	294.63	-1.73	-52.43
C=CCS(=O)(=O)[N-]C(=O)C(NC(=O)OCC)C(C)C	REAL250004804330	0	38	-1.0	-44.33	321.38	0.27	-44.06
C=CCS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=C1	REAL250004804331	0	32	-1.0	-47.45	301.35	3.87	-43.58
C=CCS(=O)(=O)[N-]C(=O)CCOC1=CC=C(OC)C=C1	REAL250004804332	0	36	-1.0	-47.89	320.52	1.52	-46.37
C=CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC(C)=C1	REAL250004804333	0	38	-1.0	-50.83	333.93	3.67	-47.16
C=CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C1=CC=CO1	REAL250004804334	0	32	-1.0	-48.84	300.28	-0.73	-49.57
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCCC)C=C1	REAL250004804335	0	35	-1.0	-50.82	311.54	3.07	-47.75
C=CCS(=O)(=O)[N-]C(=O)CSCCOC	REAL250004804336	0	29	-1.0	-47.93	279.34	0.02	-47.91
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C#N)=C1	REAL250004804337	0	30	-1.0	-51.79	290.91	2.79	-49.00
C=CCS(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004804338	0	40	-1.0	-48.05	324.83	4.35	-43.70
C=CCS(=O)(=O)[N-]C(=O)C(CC)OC1=CC=CC=C1	REAL250004804339	0	35	-1.0	-53.28	302.83	3.60	-49.68
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1[N+](=O)[O-]	REAL250004804340	0	30	-1.0	-64.13	285.69	4.42	-59.71
C=CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1OC	REAL250004804341	0	29	-1.0	-54.71	282.82	2.93	-51.78
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C(C)(C)C)N=C1	REAL250004804342	0	40	-1.0	-53.58	328.22	2.49	-51.09
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1CC	REAL250004804343	0	29	-1.0	-44.03	263.96	1.30	-42.73
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C(C)C	REAL250004804344	0	32	-1.0	-45.89	288.11	1.86	-44.03
C=CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1	REAL250004804345	0	35	-1.0	-50.36	312.52	2.99	-47.37
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=C(OCC)C=C1	REAL250004804346	0	36	-1.0	-51.29	321.42	2.60	-48.69
C=CCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C1)C2=O	REAL250004804347	0	37	-1.0	-50.26	300.35	2.65	-47.61
C=CCS(=O)(=O)[N-]C(=O)C(CCC)C1=CC=CC=C1	REAL250004804348	0	37	-1.0	-50.11	319.13	4.57	-45.54
C=CCS(=O)(=O)[N-]C(=O)CCC(=O)N1CCOCC1	REAL250004804349	0	36	-1.0	-48.09	311.13	-0.47	-48.56
C=CCS(=O)(=O)[N-]C(=O)CCCCCNC(C)=O	REAL250004804350	0	37	-1.0	-52.77	326.43	0.30	-52.47
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004804351	0	32	-1.0	-50.78	282.28	4.43	-46.35
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(Cl)C=C2)CC1	REAL250004804352	0	32	-1.0	-47.98	299.00	4.96	-43.02
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCCC1	REAL250004804353	0	38	-1.0	-53.97	316.01	5.01	-48.96
C=CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=C2C=CC=CN21	REAL250004804354	0	28	-1.0	-57.06	277.72	3.00	-54.06
C=CCS(=O)(=O)[N-]C(=O)CN1C=CC(=O)N(C)C1=O	REAL250004804355	0	31	-1.0	-52.43	288.88	0.64	-51.79
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(Cl)=C2)CC1	REAL250004804356	0	32	-1.0	-47.86	299.02	4.94	-42.92
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)C=CO1	REAL250004804357	0	32	-1.0	-55.95	297.01	3.51	-52.44
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004804358	0	31	-1.0	-54.70	286.51	2.17	-52.53
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC(N)=O	REAL250004804359	0	33	-1.0	-75.06	304.69	0.24	-74.82
C=CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004804360	0	28	-1.0	-50.72	273.01	2.61	-48.11
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004804361	0	28	-1.0	-42.64	268.57	3.32	-39.32
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)O1	REAL250004804362	0	29	-1.0	-53.34	276.77	-0.19	-53.53
C=CCS(=O)(=O)[N-]C(=O)C(NC(C)=O)C1CCCC1	REAL250004804363	0	38	-1.0	-57.16	318.60	1.02	-56.14
C=CCS(=O)(=O)[N-]C(=O)C1CCC(CCCC)CC1	REAL250004804364	0	43	-1.0	-48.90	345.37	4.96	-43.94
C=CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=C(C)C(OC)=C1	REAL250004804365	0	36	-1.0	-51.34	316.40	1.43	-49.91
C=CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(C)C=C1	REAL250004804366	0	35	-1.0	-52.62	309.35	3.63	-48.99
C=CCS(=O)(=O)[N-]C(=O)CC1=COC2=CC(C)=CC=C12	REAL250004804367	0	34	-1.0	-52.64	310.44	3.64	-49.00
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SC	REAL250004804368	0	29	-1.0	-55.28	274.50	2.97	-52.31
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(OC)=C1	REAL250004804369	0	35	-1.0	-50.04	310.73	2.65	-47.39
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C(C)C)C=C1	REAL250004804370	0	40	-1.0	-48.00	342.78	5.34	-42.66
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)C=C1	REAL250004804371	0	31	-1.0	-45.67	299.28	3.93	-41.74
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1	REAL250004804372	0	32	-1.0	-46.76	303.41	3.80	-42.96
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(Cl)=C1	REAL250004804373	0	31	-1.0	-46.90	299.29	3.92	-42.98
C=CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004804374	0	28	-1.0	-48.65	261.21	2.71	-45.94
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004804375	0	30	-1.0	-52.22	274.66	1.87	-50.35
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004804376	0	29	-1.0	-47.13	271.76	0.41	-46.72
C=CCS(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004804377	0	39	-1.0	-47.84	307.08	3.13	-44.71
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N1C=CC=N1	REAL250004804378	0	32	-1.0	-59.31	297.22	3.69	-55.62
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SCC#N	REAL250004804379	0	30	-1.0	-57.89	295.31	3.57	-54.32
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(F)C=CC=C2S1	REAL250004804380	0	28	-1.0	-55.05	283.35	3.42	-51.63
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004804381	0	32	-1.0	-58.63	283.16	2.48	-56.15
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)N=C1	REAL250004804382	0	31	-1.0	-52.00	296.01	1.52	-50.48
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CNC(N)=O)C=C1	REAL250004804383	0	34	-1.0	-54.91	313.89	-1.76	-56.67
C=CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=C1OC	REAL250004804384	0	33	-1.0	-59.05	295.55	1.70	-57.35
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004804385	0	28	-1.0	-47.21	272.78	2.50	-44.71
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)C)C=C1	REAL250004804386	0	37	-1.0	-52.68	319.90	4.70	-47.98
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)C=C1	REAL250004804387	0	29	-1.0	-50.84	278.83	3.02	-47.82
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(F)F	REAL250004804388	0	29	-1.0	-55.25	275.86	2.69	-52.56
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(COC(C)C)C=C1	REAL250004804389	0	38	-1.0	-53.06	335.96	3.47	-49.59
C=CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004804390	0	32	-1.0	-52.39	295.63	2.89	-49.50
C=CCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004804391	0	35	-1.0	-53.19	315.61	3.63	-49.56
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CC=N2)O1	REAL250004804392	0	32	-1.0	-56.07	305.48	1.77	-54.30
C=CCS(=O)(=O)[N-]C(=O)CNC(=O)CC(F)(F)F	REAL250004804393	0	28	-1.0	-45.27	277.53	-1.46	-46.73
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C(C)C)=C1	REAL250004804394	0	38	-1.0	-52.19	330.28	4.30	-47.89
C=CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1F	REAL250004804395	0	32	-1.0	-57.10	293.93	3.06	-54.04
C=CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(F)=C1	REAL250004804396	0	32	-1.0	-50.33	294.11	3.06	-47.27
C=CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C1CCCC1	REAL250004804397	0	38	-1.0	-46.24	323.73	0.84	-45.40
C=CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1C	REAL250004804398	0	28	-1.0	-50.55	281.00	0.59	-49.96
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004804399	0	33	-1.0	-50.33	297.05	2.44	-47.89
C=CCS(=O)(=O)[N-]C(=O)C1CC(=O)NC2=CC=CC=C21	REAL250004804400	0	33	-1.0	-53.84	297.79	0.93	-52.91
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2NC1=O	REAL250004804401	0	31	-1.0	-61.60	288.49	1.41	-60.19
C=CCS(=O)(=O)[N-]C(=O)CSC1=CC=C(C)C=C1C	REAL250004804402	0	35	-1.0	-49.40	319.58	4.32	-45.08
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(NC(C)=O)=C1	REAL250004804403	0	35	-1.0	-69.23	313.62	1.80	-67.43
C=CCS(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O	REAL250004804404	0	29	-1.0	-44.77	275.51	-2.89	-47.66
C=CCS(=O)(=O)[N-]C(=O)C1CC(=O)N(CCOC)C1	REAL250004804405	0	36	-1.0	-48.07	318.88	-0.42	-48.49
C=CCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C(C)(C)C)C1	REAL250004804406	0	38	-1.0	-45.89	317.60	1.58	-44.31
C=CCS(=O)(=O)[N-]C(=O)C1CC(=O)N(CC(C)C)C1	REAL250004804407	0	38	-1.0	-45.71	322.50	1.81	-43.90
C=CCS(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004804408	0	35	-1.0	-49.59	314.25	0.32	-49.27
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCCC)=C1	REAL250004804409	0	35	-1.0	-55.04	311.61	3.04	-52.00
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(N)=O)=C1	REAL250004804410	0	33	-1.0	-67.52	306.84	-0.57	-68.09
C=CCS(=O)(=O)[N-]C(=O)C(C)SCC1=CC=CC=C1	REAL250004804411	0	35	-1.0	-51.25	324.02	4.55	-46.70
C=CCS(=O)(=O)[N-]C(=O)CSCCCC	REAL250004804412	0	31	-1.0	-48.72	288.67	2.52	-46.20
C=CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004804413	0	25	-1.0	-52.36	249.74	2.14	-50.22
C=CCS(=O)(=O)[N-]C(=O)C1C2CC3CC(C2)CC1C3	REAL250004804414	0	39	-1.0	-51.81	297.75	3.70	-48.11
C=CCS(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004804415	0	28	-1.0	-53.25	269.90	-0.66	-53.91
C=CCS(=O)(=O)[N-]C(=O)CSCC1=CC=CC(C)=C1	REAL250004804416	0	35	-1.0	-50.41	326.99	4.64	-45.77
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C=NOC)C=C1	REAL250004804417	0	32	-1.0	-52.24	302.22	2.14	-50.10
C=CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1OC	REAL250004804418	0	29	-1.0	-54.91	272.50	2.49	-52.42
C=CCS(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004804419	0	31	-1.0	-56.75	286.36	1.68	-55.07
C=CCS(=O)(=O)[N-]C(=O)CCOC1=CC=C(C)C=C1C	REAL250004804420	0	38	-1.0	-47.84	332.51	3.65	-44.19
C=CCS(=O)(=O)[N-]C(=O)CCOC1=CC=CC(C)=C1C	REAL250004804421	0	38	-1.0	-48.11	328.10	3.52	-44.59
C=CCS(=O)(=O)[N-]C(=O)CCOC1=CC=C(C)C(C)=C1	REAL250004804422	0	38	-1.0	-48.01	329.42	3.44	-44.57
C=CCS(=O)(=O)[N-]C(=O)CCOC1=CC(C)=CC(C)=C1	REAL250004804423	0	38	-1.0	-47.95	333.84	3.56	-44.39
C=CCS(=O)(=O)[N-]C(=O)CCOC1=C(C)C=CC=C1C	REAL250004804424	0	38	-1.0	-48.46	332.77	3.77	-44.69
C=CCS(=O)(=O)[N-]C(=O)CCCN1C(=O)CCC1=O	REAL250004804425	0	34	-1.0	-58.24	309.39	0.86	-57.38
C=CCS(=O)(=O)[N-]C(=O)C1=COC(Br)=C1	REAL250004804426	0	22	-1.0	-48.33	243.20	0.65	-47.68
C=CCS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004804427	0	33	-1.0	-55.58	297.87	-3.27	-58.85
C=CCS(=O)(=O)[N-]C(=O)CCC1=NC(C(C)C)=NO1	REAL250004804428	0	35	-1.0	-44.90	316.43	0.07	-44.83
C=CCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004804429	0	31	-1.0	-49.98	280.54	2.05	-47.93
C=CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C1=COC=C1	REAL250004804430	0	32	-1.0	-48.15	299.45	-0.77	-48.92
C=CCS(=O)(=O)[N-]C(=O)CSCC1=CC=CS1	REAL250004804431	0	29	-1.0	-50.08	295.81	3.06	-47.02
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004804432	0	30	-1.0	-48.69	278.28	1.37	-47.32
C=CCS(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004804433	0	34	-1.0	-45.61	298.54	-0.65	-46.26
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1CC	REAL250004804434	0	30	-1.0	-48.02	281.36	1.53	-46.49
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(CCCC)C=C1	REAL250004804435	0	40	-1.0	-48.85	347.04	5.60	-43.25
C=CCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004804436	0	33	-1.0	-51.40	290.23	1.14	-50.26
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SCC	REAL250004804437	0	32	-1.0	-55.76	295.96	3.83	-51.93
C=CCS(=O)(=O)[N-]C(=O)C(C)SC1=CC=CC=C1	REAL250004804438	0	32	-1.0	-51.24	303.72	3.81	-47.43
C=CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1C	REAL250004804439	0	38	-1.0	-50.41	332.60	3.75	-46.66
C=CCS(=O)(=O)[N-]C(=O)C1=C(N2C=CC=C2)N(C)N=C1	REAL250004804440	0	33	-1.0	-52.49	300.43	3.19	-49.30
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(F)C=C2)CCC1	REAL250004804441	0	35	-1.0	-48.28	305.15	4.75	-43.53
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CCC1	REAL250004804442	0	35	-1.0	-48.77	311.07	4.33	-44.44
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C)=C2)CCC1	REAL250004804443	0	38	-1.0	-51.95	326.08	4.93	-47.02
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)ON=C1C	REAL250004804444	0	33	-1.0	-48.48	301.59	2.15	-46.33
C=CCS(=O)(=O)[N-]C(=O)CC1=CC(OC)=CC=C1OC	REAL250004804445	0	36	-1.0	-54.55	318.95	1.23	-53.32
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1OCC	REAL250004804446	0	38	-1.0	-52.79	332.72	3.69	-49.10
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CNC(C)=O)C=C1	REAL250004804447	0	35	-1.0	-54.26	320.95	1.05	-53.21
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=C2)=C1	REAL250004804448	0	33	-1.0	-54.33	299.63	4.79	-49.54
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(=O)CC)=C1	REAL250004804449	0	35	-1.0	-68.73	315.18	1.74	-66.99
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004804450	0	28	-1.0	-69.94	265.42	0.81	-69.13
C=CCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004804450	1	28	-1.0	-56.02	263.20	0.79	-55.23
C=CCS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004804451	0	22	-1.0	-44.64	244.66	1.43	-43.21
C=CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CC=C1NC	REAL250004804452	0	32	-1.0	-47.53	296.59	1.80	-45.73
C=CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C(=O)O1	REAL250004804453	0	32	-1.0	-55.34	295.63	3.53	-51.81
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CSC)O1	REAL250004804454	0	29	-1.0	-53.35	287.83	1.97	-51.38
C=CCS(=O)(=O)[N-]C(=O)C12CCC(=O)N1CCS2	REAL250004804455	0	31	-1.0	-50.44	289.11	0.51	-49.93
C=CCS(=O)(=O)[N-]C(=O)C1CCCN1S(C)(=O)=O	REAL250004804456	0	33	-1.0	-68.62	301.21	-1.55	-70.17
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)S1	REAL250004804457	0	28	-1.0	-51.72	273.28	2.53	-49.19
C=CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1OC	REAL250004804458	0	35	-1.0	-53.76	310.87	2.63	-51.13
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C(C)=C1	REAL250004804459	0	35	-1.0	-58.58	304.90	3.37	-55.21
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1S(C)=O	REAL250004804460	0	30	-1.0	-73.64	282.63	1.70	-71.94
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1OC	REAL250004804461	0	32	-1.0	-58.99	287.50	3.08	-55.91
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC(C)C)C=C1	REAL250004804462	0	40	-1.0	-48.77	342.35	5.29	-43.48
C=CCS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004804463	0	31	-1.0	-49.71	282.93	-1.80	-51.51
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004804464	0	27	-1.0	-62.60	262.99	3.48	-59.12
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004804465	0	27	-1.0	-52.38	266.97	2.68	-49.70
C=CCS(=O)(=O)[N-]C(=O)CCCCCCCC	REAL250004804466	0	39	-1.0	-47.74	330.13	4.29	-43.45
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C([N+](=O)[O-])=C1	REAL250004804467	0	29	-1.0	-53.58	279.30	0.77	-52.81
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004804468	0	29	-1.0	-58.65	266.10	2.42	-56.23
C=CCS(=O)(=O)[N-]C(=O)CCCCCCCCCC	REAL250004804469	0	45	-1.0	-47.77	373.13	5.85	-41.92
C=CCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)C1)C2	REAL250004804470	0	39	-1.0	-53.00	303.33	3.82	-49.18
C=CCS(=O)(=O)[N-]C(=O)CCCCCCCCC	REAL250004804471	0	42	-1.0	-47.79	351.63	5.07	-42.72
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004804472	0	34	-1.0	-50.78	293.76	3.51	-47.27
C=CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2C=C1	REAL250004804473	0	34	-1.0	-51.26	307.27	4.86	-46.40
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(C2=CC=CO2)=N1	REAL250004804474	0	28	-1.0	-58.35	287.08	0.68	-57.67
C=CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)OC(C)(C)C	REAL250004804475	0	38	-1.0	-45.53	326.08	-0.36	-45.89
C=CCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CC=C1	REAL250004804476	0	32	-1.0	-52.87	293.49	2.64	-50.23
C=CCS(=O)(=O)[N-]C(=O)C=CC1=C(F)C=CC=C1F	REAL250004804477	0	29	-1.0	-55.91	284.78	3.30	-52.61
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(OC)=C2O1	REAL250004804478	0	32	-1.0	-56.69	297.77	1.59	-55.10
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)NC2=CC=CC=C21	REAL250004804479	0	35	-1.0	-54.28	312.50	3.16	-51.12
C=CCS(=O)(=O)[N-]C(=O)CC1=CSC2=CC=CC=C12	REAL250004804480	0	31	-1.0	-50.75	297.51	3.96	-46.79
C=CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004804481	0	34	-1.0	-49.32	304.04	4.19	-45.13
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1C	REAL250004804482	0	37	-1.0	-49.30	319.95	2.64	-46.66
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)OC)=C1	REAL250004804483	0	31	-1.0	-57.34	293.55	2.68	-54.66
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004804484	0	31	-1.0	-47.14	282.12	0.19	-46.95
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1	REAL250004804485	0	30	-1.0	-49.14	290.89	2.80	-46.34
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1OCC	REAL250004804486	0	36	-1.0	-57.83	321.17	3.07	-54.76
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1CC	REAL250004804487	0	35	-1.0	-52.55	311.77	3.86	-48.69
C=CCS(=O)(=O)[N-]C(=O)CCOC1=CC(C)=CC=C1C	REAL250004804488	0	38	-1.0	-48.22	332.51	3.65	-44.57
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004804489	0	28	-1.0	-61.22	267.51	2.34	-58.88
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(OC)=C1	REAL250004804490	0	33	-1.0	-54.09	299.56	1.69	-52.40
C=CCS(=O)(=O)[N-]C(=O)C(=O)C1=CN(C(C)(C)C)N=C1	REAL250004804491	0	36	-1.0	-50.92	322.61	1.51	-49.41
C=CCS(=O)(=O)[N-]C(=O)CCCC1=NC(CC)=NO1	REAL250004804492	0	35	-1.0	-51.58	317.11	0.39	-51.19
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)C)N=C1	REAL250004804493	0	34	-1.0	-47.70	307.87	0.58	-47.12
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=C1	REAL250004804494	0	28	-1.0	-50.22	266.13	-1.27	-51.49
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004804495	0	24	-1.0	-46.77	250.81	0.67	-46.10
C=CCS(=O)(=O)[N-]C(=O)C1CCCN(C(=O)CC)C1	REAL250004804496	0	38	-1.0	-55.57	319.12	1.74	-53.83
C=CCS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004804497	0	27	-1.0	-62.22	262.31	-3.48	-65.70
C=CCS(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004804498	0	27	-1.0	-57.34	271.82	1.72	-55.62
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004804499	0	28	-1.0	-58.12	264.14	1.27	-56.85
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC2=CC(C)=NN21	REAL250004804500	0	33	-1.0	-53.41	303.54	2.27	-51.14
C=CCS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004804501	0	33	-1.0	-50.33	282.14	3.48	-46.85
C=CCS(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004804502	0	28	-1.0	-44.92	280.61	1.09	-43.83
C=CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004804503	0	32	-1.0	-49.86	291.11	3.87	-45.99
C=CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=NC=CN=C12	REAL250004804504	0	29	-1.0	-54.93	279.19	0.95	-53.98
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC)=C1	REAL250004804505	0	32	-1.0	-55.44	290.11	2.24	-53.20
C=CCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004804506	0	31	-1.0	-50.05	285.37	1.19	-48.86
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)(F)F	REAL250004804507	0	28	-1.0	-53.99	277.56	0.63	-53.36
C=CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004804508	0	21	-1.0	-50.03	238.86	-0.50	-50.53
C=CCS(=O)(=O)[N-]C(=O)CNC(=O)CC(C)(C)C	REAL250004804509	0	37	-1.0	-44.29	313.30	-0.01	-44.30
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCOC2=C1	REAL250004804510	0	31	-1.0	-50.09	287.22	1.26	-48.83
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CS1	REAL250004804511	0	31	-1.0	-51.88	286.57	2.85	-49.03
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(OC)=C1	REAL250004804512	0	35	-1.0	-50.21	307.59	2.41	-47.80
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CSCC)C=C1	REAL250004804513	0	35	-1.0	-53.12	326.36	4.79	-48.33
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)S1	REAL250004804514	0	25	-1.0	-51.76	267.13	2.45	-49.31
C=CCS(=O)(=O)[N-]C(=O)C(C)SCCCC	REAL250004804515	0	34	-1.0	-49.86	307.12	3.09	-46.77
C=CCS(=O)(=O)[N-]C(=O)CCN1CCCS1(=O)=O	REAL250004804516	0	33	-1.0	-59.80	304.80	-2.06	-61.86
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN=CO2)C=C1	REAL250004804517	0	31	-1.0	-53.21	293.07	0.43	-52.78
C=CCS(=O)(=O)[N-]C(=O)CCOCC1=CC=CC=C1	REAL250004804518	0	35	-1.0	-47.15	316.58	2.70	-44.45
C=CCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004804519	0	32	-1.0	-51.50	294.32	4.08	-47.42
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1CC	REAL250004804520	0	35	-1.0	-52.79	311.12	4.88	-47.91
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2O1	REAL250004804521	0	31	-1.0	-52.97	289.63	2.98	-49.99
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1C	REAL250004804522	0	32	-1.0	-52.50	289.32	3.98	-48.52
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(F)C=C1	REAL250004804523	0	34	-1.0	-45.57	302.40	3.87	-41.70
C=CCS(=O)(=O)[N-]C(=O)C1CCCN1C(=O)CCC	REAL250004804524	0	38	-1.0	-64.07	323.81	2.76	-61.31
C=CCS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004804525	0	27	-1.0	-48.22	267.34	0.52	-47.70
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)S1	REAL250004804526	0	33	-1.0	-50.53	306.95	1.64	-48.89
C=CCS(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004804527	0	34	-1.0	-48.64	306.23	3.03	-45.61
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=C(C(N)=O)C=C1	REAL250004804528	0	33	-1.0	-54.74	304.52	-0.81	-55.55
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC#N	REAL250004804529	0	30	-1.0	-63.82	287.31	3.11	-60.71
C=CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(C#N)=C1	REAL250004804530	0	33	-1.0	-52.70	308.54	3.38	-49.32
C=CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2O1	REAL250004804531	0	31	-1.0	-53.45	289.04	3.13	-50.32
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004804532	0	28	-1.0	-48.55	273.26	2.51	-46.04
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC2CC2)C=C1	REAL250004804533	0	36	-1.0	-51.19	321.71	3.85	-47.34
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC)C=CS1	REAL250004804534	0	28	-1.0	-51.13	267.35	2.30	-48.83
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CS1	REAL250004804535	0	26	-1.0	-60.35	265.78	-2.29	-62.64
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004804536	0	32	-1.0	-55.31	281.26	3.88	-51.43
C=CCS(=O)(=O)[N-]C(=O)C(OCC)C1=CC=CC=C1	REAL250004804537	0	35	-1.0	-53.58	315.35	3.59	-49.99
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)C	REAL250004804538	0	34	-1.0	-53.91	302.78	1.58	-52.33
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004804539	0	28	-1.0	-51.08	270.48	-0.45	-51.53
C=CCS(=O)(=O)[N-]C(=O)CC1=CSC(CC)=N1	REAL250004804540	0	30	-1.0	-54.50	288.07	1.22	-53.28
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCCOC	REAL250004804541	0	36	-1.0	-63.27	321.58	2.57	-60.70
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(OCC)C=C1	REAL250004804542	0	38	-1.0	-48.34	333.91	3.63	-44.71
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCCOC)=C1	REAL250004804543	0	36	-1.0	-58.60	323.74	1.51	-57.09
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C)=C2)CC1	REAL250004804544	0	35	-1.0	-51.22	303.71	5.10	-46.12
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC(C)=C2O1	REAL250004804545	0	34	-1.0	-54.70	307.48	3.61	-51.09
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC(F)=CC=C1F	REAL250004804546	0	31	-1.0	-48.51	294.41	3.50	-45.01
C=CCS(=O)(=O)[N-]C(=O)CN1C(=O)SC(C)=C1C	REAL250004804547	0	31	-1.0	-54.69	293.18	1.37	-53.32
C=CCS(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004804548	0	37	-1.0	-48.81	297.97	3.32	-45.49
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(COC)=N1	REAL250004804549	0	28	-1.0	-55.69	280.09	-1.40	-57.09
C=CCS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004804550	0	35	-1.0	-47.33	300.57	3.87	-43.46
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)S1	REAL250004804551	0	27	-1.0	-50.13	268.35	0.55	-49.58
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC([N+](=O)[O-])=C1	REAL250004804552	0	30	-1.0	-47.94	288.37	3.35	-44.59
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004804553	0	28	-1.0	-65.92	262.97	-0.14	-66.06
C=CCS(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004804554	0	32	-1.0	-47.98	290.29	-1.08	-49.06
C=CCS(=O)(=O)[N-]C(=O)C(CC(C)C)NC(=O)OC	REAL250004804555	0	38	-1.0	-45.02	325.93	0.16	-44.86
C=CCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004804556	0	35	-1.0	-53.19	315.61	3.63	-49.56
C=CCS(=O)(=O)[N-]C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004804557	0	37	-1.0	-46.47	306.55	4.07	-42.40
C=CCS(=O)(=O)[N-]C(=O)[C@@H](C)NC(=O)OC(C)(C)C	REAL250004804558	0	38	-1.0	-45.55	326.08	-0.36	-45.91
C=CCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC(C)(C)C	REAL250004804559	0	38	-1.0	-45.51	326.08	-0.36	-45.87
C=CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=C(F)C=C1	REAL250004804560	0	32	-1.0	-46.94	297.51	3.94	-43.00
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1[N+](=O)[O-]	REAL250004804561	0	33	-1.0	-58.77	302.21	3.79	-54.98
C=CCS(=O)(=O)[N-]C(=O)C(C)OCC1CCCCO1	REAL250004804562	0	39	-1.0	-56.10	330.90	1.89	-54.21
C=CCS(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004804563	0	37	-1.0	-51.10	316.51	2.64	-48.46
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC(C)C)=C1	REAL250004804564	0	38	-1.0	-49.64	330.43	3.45	-46.19
C=CCS(=O)(=O)[N-]C(=O)COCCC1=CC=CC=C1	REAL250004804565	0	35	-1.0	-50.92	317.12	3.67	-47.25
C=CCS(=O)(=O)[N-]C(=O)C(C)OCC1CCCO1	REAL250004804566	0	36	-1.0	-57.73	313.02	1.02	-56.71
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(CC(C)C)=N1	REAL250004804567	0	33	-1.0	-54.93	307.56	1.78	-53.15
C=CCS(=O)(=O)[N-]C(=O)CCCCC1=CC=C(C)C=C1	REAL250004804568	0	40	-1.0	-48.70	346.96	5.65	-43.05
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004804569	0	28	-1.0	-55.48	276.28	1.07	-54.41
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2O1	REAL250004804570	0	31	-1.0	-54.01	289.68	2.96	-51.05
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004804571	0	32	-1.0	-52.61	286.77	1.54	-51.07
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004804572	0	30	-1.0	-52.17	274.76	1.32	-50.85
C=CCS(=O)(=O)[N-]C(=O)CN1N=C(C)C(Cl)=C1C	REAL250004804573	0	31	-1.0	-50.43	300.06	1.55	-48.88
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCO2	REAL250004804574	0	31	-1.0	-58.45	281.00	2.13	-56.32
C=CCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(OC)C=C1	REAL250004804575	0	38	-1.0	-50.40	333.55	3.49	-46.91
C=CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(F)C=C1	REAL250004804576	0	34	-1.0	-46.20	305.37	3.94	-42.26
C=CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC(F)=C1	REAL250004804577	0	34	-1.0	-47.36	305.33	3.93	-43.43
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1OC	REAL250004804578	0	29	-1.0	-52.70	282.81	2.94	-49.76
C=CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CC=C1C	REAL250004804579	0	30	-1.0	-47.97	283.00	3.30	-44.67
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004804580	0	25	-1.0	-53.94	257.50	0.30	-53.64
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC)S1	REAL250004804581	0	30	-1.0	-49.85	285.36	1.12	-48.73
C=CCS(=O)(=O)[N-]C(=O)CCCOCC1=CC=CC=C1	REAL250004804582	0	38	-1.0	-51.25	338.08	3.47	-47.78
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1CCCCC1	REAL250004804583	0	40	-1.0	-47.65	315.84	3.96	-43.69
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=C(C)N(C)N=C1C	REAL250004804584	0	37	-1.0	-53.63	312.99	1.67	-51.96
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004804585	0	28	-1.0	-46.97	270.68	-2.92	-49.89
C=CCS(=O)(=O)[N-]C(=O)CC1=CN(C)C2=CC=CC=C12	REAL250004804586	0	35	-1.0	-55.58	315.51	4.38	-51.20
C=CCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004804587	0	25	-1.0	-45.75	246.75	1.70	-44.05
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1CC	REAL250004804588	0	31	-1.0	-49.26	281.45	1.61	-47.65
C=CCS(=O)(=O)[N-]C(=O)C1(C)CCCC2=CC=CC=C21	REAL250004804589	0	38	-1.0	-50.52	312.31	4.69	-45.83
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004804590	0	31	-1.0	-49.66	282.56	3.27	-46.39
C=CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC(C)=CC=C12	REAL250004804591	0	35	-1.0	-54.18	314.44	3.32	-50.86
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1C	REAL250004804592	0	30	-1.0	-42.71	282.98	3.31	-39.40
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC1CC1	REAL250004804593	0	36	-1.0	-60.53	319.63	4.92	-55.61
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004804594	0	29	-1.0	-45.76	282.01	3.00	-42.76
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004804595	0	25	-1.0	-56.28	249.63	2.14	-54.14
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(F)=C1F	REAL250004804596	0	31	-1.0	-51.35	294.30	3.49	-47.86
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1C	REAL250004804597	0	34	-1.0	-54.37	305.78	1.55	-52.82
C=CCS(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004804598	0	37	-1.0	-48.62	294.79	3.23	-45.39
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2OC)CC1	REAL250004804599	0	36	-1.0	-56.20	321.18	3.18	-53.02
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1	REAL250004804600	0	28	-1.0	-50.58	270.93	2.89	-47.69
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)(C)C)=N1	REAL250004804601	0	33	-1.0	-55.70	306.51	1.40	-54.30
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)C)=N1	REAL250004804602	0	30	-1.0	-55.22	287.56	0.87	-54.35
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1F	REAL250004804603	0	34	-1.0	-51.29	301.03	3.84	-47.45
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1	REAL250004804604	0	28	-1.0	-47.14	277.88	3.11	-44.03
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2C)CC1	REAL250004804605	0	35	-1.0	-51.47	305.94	4.23	-47.24
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=C(C)ON=C1C	REAL250004804606	0	33	-1.0	-49.00	290.13	1.73	-47.27
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC(C)C	REAL250004804607	0	38	-1.0	-54.52	329.24	3.51	-51.01
C=CCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1C	REAL250004804608	0	30	-1.0	-66.49	284.70	1.37	-65.12
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250004804609	0	35	-1.0	-54.22	309.43	1.86	-52.36
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(SCC)N=C1	REAL250004804610	0	31	-1.0	-47.56	297.96	2.32	-45.24
C=CCS(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004804611	0	33	-1.0	-50.04	286.36	2.92	-47.12
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(CC)C=C1	REAL250004804612	0	37	-1.0	-50.11	320.96	4.56	-45.55
C=CCS(=O)(=O)[N-]C(=O)C(SCC)C(C)C	REAL250004804613	0	34	-1.0	-50.48	297.47	2.99	-47.49
C=CCS(=O)(=O)[N-]C(=O)CC1CC(C)CC(C)(C)C1	REAL250004804614	0	43	-1.0	-48.79	335.80	4.34	-44.45
C=CCS(=O)(=O)[N-]C(=O)CC(C)CCCCCC	REAL250004804615	0	42	-1.0	-47.35	343.59	4.72	-42.63
C=CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1Cl	REAL250004804616	0	32	-1.0	-51.07	306.22	4.30	-46.77
C=CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1OC	REAL250004804617	0	36	-1.0	-54.00	320.12	3.22	-50.78
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004804618	0	28	-1.0	-57.33	264.73	2.74	-54.59
C=CCS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004804619	0	32	-1.0	-55.27	287.23	0.68	-54.59
C=CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004804620	0	34	-1.0	-50.03	299.71	3.81	-46.22
C=CCS(=O)(=O)[N-]C(=O)CSCC1CCCCO1	REAL250004804621	0	36	-1.0	-51.69	320.37	2.11	-49.58
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N(C)N=C1	REAL250004804622	0	28	-1.0	-50.22	265.62	0.30	-49.92
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(=O)OC)=C1	REAL250004804623	0	33	-1.0	-64.38	305.71	0.25	-64.13
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1OC	REAL250004804624	0	38	-1.0	-52.18	323.89	3.19	-48.99
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(C)C=C1	REAL250004804625	0	37	-1.0	-51.25	315.18	4.20	-47.05
C=CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)OC(C)(C)C	REAL250004804626	0	38	-1.0	-45.53	326.08	-0.36	-45.89
C=CCS(=O)(=O)[N-]C(=O)CNC(=O)CCC(C)C	REAL250004804627	0	37	-1.0	-44.92	320.67	0.17	-44.75
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(C)C	REAL250004804628	0	35	-1.0	-59.70	305.90	3.94	-55.76
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(Br)O1	REAL250004804629	0	22	-1.0	-47.54	242.89	0.65	-46.89
C=CCS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004804630	0	35	-1.0	-49.84	285.99	3.16	-46.68
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004804631	0	29	-1.0	-53.29	275.57	3.00	-50.29
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SC(C)C	REAL250004804632	0	35	-1.0	-56.06	312.22	4.36	-51.70
C=CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004804633	0	27	-1.0	-44.23	273.37	2.75	-41.48
C=CCS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004804634	0	31	-1.0	-54.94	285.04	1.38	-53.56
C=CCS(=O)(=O)[N-]C(=O)C(C)OCCOCC	REAL250004804635	0	35	-1.0	-56.31	311.42	0.76	-55.55
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NN=C2)C=C1	REAL250004804636	0	31	-1.0	-52.46	289.55	4.99	-47.47
C=CCS(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004804637	0	26	-1.0	-59.50	258.16	1.15	-58.35
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004804638	0	34	-1.0	-50.21	299.49	3.79	-46.42
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)NC)N=C1	REAL250004804639	0	31	-1.0	-47.36	292.61	-1.44	-48.80
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(F)C=C1	REAL250004804640	0	34	-1.0	-47.71	300.17	3.58	-44.13
C=CCS(=O)(=O)[N-]C(=O)CC(C1=CC=CC=C1)C(C)C	REAL250004804641	0	40	-1.0	-49.30	333.66	4.88	-44.42
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(Cl)=C1	REAL250004804642	0	28	-1.0	-49.69	274.20	3.11	-46.58
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004804643	0	35	-1.0	-62.99	310.59	1.87	-61.12
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCOC2)S1	REAL250004804644	0	30	-1.0	-52.45	284.55	1.16	-51.29
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCC2)N=N1	REAL250004804645	0	35	-1.0	-52.13	308.71	0.53	-51.60
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004804646	0	28	-1.0	-68.73	261.74	1.15	-67.58
C=CCS(=O)(=O)[N-]C(=O)CN1CC2=CC=CC=C2C1=O	REAL250004804647	0	33	-1.0	-60.46	304.97	2.41	-58.05
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004804648	0	28	-1.0	-58.57	272.93	2.95	-55.62
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NOC=N2)C=C1	REAL250004804649	0	30	-1.0	-54.39	288.99	0.62	-53.77
C=CCS(=O)(=O)[N-]C(=O)CC(CC)C1=CC=CC=C1	REAL250004804650	0	37	-1.0	-48.34	316.36	4.46	-43.88
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004804651	0	32	-1.0	-50.31	283.46	3.67	-46.64
C=CCS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004804652	0	29	-1.0	-51.00	272.77	-2.66	-53.66
C=CCS(=O)(=O)[N-]C(=O)C1CCCN(C(C)=O)C1	REAL250004804653	0	35	-1.0	-55.86	297.79	0.92	-54.94
C=CCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004804654	0	31	-1.0	-55.94	289.84	2.21	-53.73
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004804655	0	34	-1.0	-48.62	297.93	3.89	-44.73
C=CCS(=O)(=O)[N-]C(=O)CCCN(C)C(=O)OC	REAL250004804656	0	35	-1.0	-54.80	314.19	0.74	-54.06
C=CCS(=O)(=O)[N-]C(=O)C1=C(OC(F)F)C=CS1	REAL250004804657	0	26	-1.0	-55.67	267.93	1.41	-54.26
C=CCS(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004804658	0	32	-1.0	-48.41	294.27	-1.85	-50.26
C=CCS(=O)(=O)[N-]C(=O)C1=C(SC)C=CS1	REAL250004804659	0	26	-1.0	-55.15	267.23	1.93	-53.22
C=CCS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC(C)(C)C	REAL250004804660	0	38	-1.0	-54.26	326.54	1.64	-52.62
C=CCS(=O)(=O)[N-]C(=O)CCSCC(=O)OC	REAL250004804661	0	31	-1.0	-47.88	301.13	1.77	-46.11
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2=CC=CO2)S1	REAL250004804662	0	28	-1.0	-51.63	287.97	0.96	-50.67
C=CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC(C)=C12	REAL250004804663	0	35	-1.0	-54.18	308.26	3.11	-51.07
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004804664	0	28	-1.0	-50.33	278.03	1.49	-48.84
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004804665	0	30	-1.0	-54.38	282.71	0.48	-53.90
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC(=O)N2	REAL250004804666	0	31	-1.0	-56.81	287.43	0.36	-56.45
C=CCS(=O)(=O)[N-]C(=O)C(C)(OC)C1=CC=CC=C1	REAL250004804667	0	35	-1.0	-52.14	301.72	1.96	-50.18
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004804668	0	28	-1.0	-47.85	265.46	2.72	-45.13
C=CCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1C	REAL250004804669	0	32	-1.0	-55.11	298.37	-0.96	-56.07
C=CCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004804670	0	33	-1.0	-56.03	292.79	0.31	-55.72
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004804671	0	28	-1.0	-55.91	266.89	2.26	-53.65
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1Cl	REAL250004804672	0	29	-1.0	-51.00	280.69	1.80	-49.20
C=CCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004804673	0	30	-1.0	-49.36	272.97	1.57	-47.79
C=CCS(=O)(=O)[N-]C(=O)[C@@H](NC(=O)OC)C(C)C	REAL250004804674	0	35	-1.0	-44.40	299.52	-0.66	-45.06
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)C(C)=C1	REAL250004804675	0	35	-1.0	-52.15	310.09	3.00	-49.15
C=CCS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004804676	0	33	-1.0	-50.61	289.20	1.13	-49.48
C=CCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C2C1	REAL250004804677	0	38	-1.0	-50.96	319.30	4.97	-45.99
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)OC=N1	REAL250004804678	0	31	-1.0	-57.09	292.47	0.17	-56.92
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC(C)C	REAL250004804679	0	38	-1.0	-59.89	329.56	4.80	-55.09
C=CCS(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004804680	0	30	-1.0	-61.97	286.28	-2.05	-64.02
C=CCS(=O)(=O)[N-]C(=O)CC1CCCC2=CC=CC=C21	REAL250004804681	0	38	-1.0	-49.58	315.43	4.80	-44.78
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004804682	0	26	-1.0	-50.40	264.57	1.10	-49.30
C=CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004804683	0	34	-1.0	-48.85	298.97	3.88	-44.97
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N(C)C1=O	REAL250004804684	0	31	-1.0	-53.14	286.53	0.53	-52.61
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004804685	0	27	-1.0	-45.03	260.78	-3.29	-48.32
C=CCS(=O)(=O)[N-]C(=O)CCCN1C=CC=CC1=O	REAL250004804686	0	34	-1.0	-59.57	307.86	2.48	-57.09
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=N2)=C1	REAL250004804687	0	32	-1.0	-62.93	297.10	3.21	-59.72
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1	REAL250004804688	0	27	-1.0	-46.25	272.86	1.24	-45.01
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCCOC)C=C1	REAL250004804689	0	36	-1.0	-53.36	323.66	1.54	-51.82
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004804690	0	27	-1.0	-45.52	259.78	3.31	-42.21
C=CCS(=O)(=O)[N-]C(=O)C1(C(=O)NC)CCC1	REAL250004804691	0	32	-1.0	-48.38	281.76	-0.40	-48.78
C=CCS(=O)(=O)[N-]C(=O)COC1CCCCC1C	REAL250004804692	0	38	-1.0	-52.71	315.34	3.25	-49.46
C=CCS(=O)(=O)[N-]C(=O)C(C)CSC1=CC=CC=C1	REAL250004804693	0	35	-1.0	-48.01	319.76	4.43	-43.58
C=CCS(=O)(=O)[N-]C(=O)CCCC(=O)NC(C)C	REAL250004804694	0	37	-1.0	-58.94	324.37	0.36	-58.58
C=CCS(=O)(=O)[N-]C(=O)C(CC)CC1=CC=CC=C1	REAL250004804695	0	37	-1.0	-48.14	314.65	5.16	-42.98
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(C2=COC=C2)=N1	REAL250004804696	0	28	-1.0	-55.18	287.66	0.66	-54.52
C=CCS(=O)(=O)[N-]C(=O)C(CCC)CC1CCCC1	REAL250004804697	0	43	-1.0	-49.02	341.01	5.58	-43.44
C=CCS(=O)(=O)[N-]C(=O)C(NC(=O)OC)C(C)C	REAL250004804698	0	35	-1.0	-44.40	299.52	-0.66	-45.06
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)NC(=O)N2C	REAL250004804699	0	32	-1.0	-51.52	296.26	0.90	-50.62
C=CCS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004804700	0	27	-1.0	-49.84	266.85	0.43	-49.41
C=CCS(=O)(=O)[N-]C(=O)C(C(C)C)N1CCCC1=O	REAL250004804701	0	38	-1.0	-61.44	316.24	3.86	-57.58
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)CCC)C=C1	REAL250004804702	0	39	-1.0	-54.65	333.11	4.15	-50.50
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C(C)=NN=C2C=C1	REAL250004804703	0	30	-1.0	-46.11	281.63	3.14	-42.97
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1F	REAL250004804704	0	31	-1.0	-49.58	283.11	3.14	-46.44
C=CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004804705	0	30	-1.0	-58.12	275.48	2.31	-55.81
C=CCS(=O)(=O)[N-]C(=O)C1CCCCN1C(=O)CC	REAL250004804706	0	38	-1.0	-66.25	313.67	2.76	-63.49
C=CCS(=O)(=O)[N-]C(=O)CCCC(=O)NCC	REAL250004804707	0	34	-1.0	-58.61	303.74	-0.44	-59.05
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1C	REAL250004804708	0	32	-1.0	-50.68	284.20	1.95	-48.73
C=CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004804709	0	33	-1.0	-48.65	302.78	3.23	-45.42
C=CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004804710	0	29	-1.0	-50.78	266.21	3.16	-47.62
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1[N+](=O)[O-]	REAL250004804711	0	30	-1.0	-62.01	284.47	4.16	-57.85
C=CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(CC)N=C1C	REAL250004804712	0	31	-1.0	-50.84	302.81	1.45	-49.39
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004804713	0	30	-1.0	-54.28	275.50	-1.37	-55.65
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)N1	REAL250004804714	0	33	-1.0	-52.52	303.31	3.17	-49.35
C=CCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1C	REAL250004804715	0	34	-1.0	-50.28	306.08	1.75	-48.53
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC(F)=C1	REAL250004804716	0	34	-1.0	-47.39	302.39	3.87	-43.52
C=CCS(=O)(=O)[N-]C(=O)C(CC)CC1CCCCC1	REAL250004804717	0	43	-1.0	-48.40	336.37	5.33	-43.07
C=CCS(=O)(=O)[N-]C(=O)CCC1=CSC(C)=N1	REAL250004804718	0	30	-1.0	-50.29	288.80	1.13	-49.16
C=CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1C	REAL250004804719	0	35	-1.0	-50.07	308.62	4.42	-45.65
C=CCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004804720	0	33	-1.0	-51.99	288.81	0.11	-51.88
C=CCS(=O)(=O)[N-]C(=O)CC(CC)CCCC	REAL250004804721	0	39	-1.0	-48.64	318.62	3.76	-44.88
C=CCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004804722	0	35	-1.0	-48.87	302.60	4.34	-44.53
C=CCS(=O)(=O)[N-]C(=O)COC1CCCC(C)C1	REAL250004804723	0	38	-1.0	-52.79	316.38	3.21	-49.58
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1C	REAL250004804724	0	37	-1.0	-47.91	313.43	4.35	-43.56
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CCC1	REAL250004804725	0	36	-1.0	-60.75	314.53	4.69	-56.06
C=CCS(=O)(=O)[N-]C(=O)C1CSC2=CC=CC=C21	REAL250004804726	0	30	-1.0	-50.48	283.84	3.38	-47.10
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004804727	0	31	-1.0	-58.86	282.63	1.04	-57.82
C=CCS(=O)(=O)[N-]C(=O)C(C)CC1CCCCC1	REAL250004804728	0	40	-1.0	-48.95	320.09	4.07	-44.88
C=CCS(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004804729	0	37	-1.0	-48.62	294.80	3.24	-45.38
C=CCS(=O)(=O)[N-]C(=O)COCC1=NC(C)=NO1	REAL250004804730	0	30	-1.0	-54.30	287.20	-1.52	-55.82
C=CCS(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004804731	0	37	-1.0	-49.29	303.66	3.50	-45.79
C=CCS(=O)(=O)[N-]C(=O)C(CC)CC1CCCC1	REAL250004804732	0	40	-1.0	-48.96	319.51	4.81	-44.15
C=CCS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004804733	0	35	-1.0	-49.31	297.15	1.53	-47.78
C=CCS(=O)(=O)[N-]C(=O)C(CC)OC1CCCC1	REAL250004804734	0	38	-1.0	-51.61	322.26	3.40	-48.21
C=CCS(=O)(=O)[N-]C(=O)C(C)OC1CCCCC1	REAL250004804735	0	38	-1.0	-51.86	314.23	3.11	-48.75
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1CC	REAL250004804736	0	32	-1.0	-45.12	285.78	1.25	-43.87
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OCC#N)C=C1	REAL250004804737	0	33	-1.0	-51.32	311.89	2.62	-48.70
C=CCS(=O)(=O)[N-]C(=O)C(CC)CCCCCC	REAL250004804738	0	42	-1.0	-48.86	343.37	4.73	-44.13
C=CCS(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004804739	0	35	-1.0	-52.50	301.36	2.60	-49.90
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(OC)C=C1	REAL250004804740	0	35	-1.0	-50.24	307.56	2.41	-47.83
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C(C)C	REAL250004804741	0	35	-1.0	-45.88	305.93	2.04	-43.84
C=CCS(=O)(=O)[N-]C(=O)C(CC)SC1=CC=CC=C1	REAL250004804742	0	35	-1.0	-50.09	317.60	4.23	-45.86
C=CCS(=O)(=O)[N-]C(=O)C1=C(OC)C=C(C)S1	REAL250004804743	0	29	-1.0	-60.14	279.98	1.94	-58.20
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCCCC2)N=C1	REAL250004804744	0	38	-1.0	-50.97	324.97	2.96	-48.01
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)NC)=C1	REAL250004804745	0	32	-1.0	-64.09	295.21	0.31	-63.78
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CC1	REAL250004804746	0	32	-1.0	-47.96	288.69	4.50	-43.46
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC)N(CC)N=N1	REAL250004804747	0	33	-1.0	-54.58	297.99	0.28	-54.30
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC(Cl)=CS1	REAL250004804748	0	28	-1.0	-45.36	289.66	3.01	-42.35
C=CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=C(F)C=C12	REAL250004804749	0	32	-1.0	-54.51	299.56	2.72	-51.79
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(F)=C1	REAL250004804750	0	31	-1.0	-46.63	284.50	3.19	-43.44
C=CCS(=O)(=O)[N-]C(=O)CC1OCCC2=CC=CC=C21	REAL250004804751	0	36	-1.0	-53.54	309.68	3.45	-50.09
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=N2)=N1	REAL250004804752	0	31	-1.0	-53.72	295.31	2.40	-51.32
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004804753	0	28	-1.0	-48.48	270.03	2.33	-46.15
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CC1	REAL250004804754	0	32	-1.0	-56.44	295.20	3.91	-52.53
C=CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC(NC)=C1	REAL250004804755	0	29	-1.0	-46.76	285.81	0.32	-46.44
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004804756	0	25	-1.0	-52.52	257.47	1.27	-51.25
C=CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1F	REAL250004804757	0	34	-1.0	-52.39	305.63	3.92	-48.47
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004804758	0	34	-1.0	-50.23	299.49	3.79	-46.44
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004804759	0	28	-1.0	-48.18	269.14	2.15	-46.03
C=CCS(=O)(=O)[N-]C(=O)C1=COC(C2=CC=CC=C2)=N1	REAL250004804760	0	31	-1.0	-54.16	297.21	0.29	-53.87
C=CCS(=O)(=O)[N-]C(=O)C(CC(C)C)C1=CC=CC=C1	REAL250004804761	0	40	-1.0	-50.29	336.34	5.06	-45.23
C=CCS(=O)(=O)[N-]C(=O)C(SC)C1=CC=CC=C1	REAL250004804762	0	32	-1.0	-52.29	300.93	3.57	-48.72
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OCC)=C1	REAL250004804763	0	31	-1.0	-50.35	287.99	-0.33	-50.68
C=CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)C(C)C	REAL250004804764	0	40	-1.0	-53.12	335.16	4.96	-48.16
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CC=N2)=C1	REAL250004804765	0	31	-1.0	-56.32	294.65	2.52	-53.80
C=CCS(=O)(=O)[N-]C(=O)C1CC2COCC(C1)C2=O	REAL250004804766	0	35	-1.0	-47.06	290.11	1.51	-45.55
C=CCS(=O)(=O)[N-]C(=O)CCSCCCC	REAL250004804767	0	34	-1.0	-45.53	310.34	3.32	-42.21
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=CC=C1	REAL250004804768	0	37	-1.0	-49.31	314.14	4.21	-45.10
C=CCS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004804769	0	35	-1.0	-50.09	298.25	3.52	-46.57
C=CCS(=O)(=O)[N-]C(=O)CCCC1=NC(C2CC2)=NO1	REAL250004804770	0	36	-1.0	-52.30	327.01	1.30	-51.00
C=CCS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004804771	0	31	-1.0	-46.93	288.87	2.40	-44.53
C=CCS(=O)(=O)[N-]C(=O)C(C)CC1=C(C)ON=C1C	REAL250004804772	0	36	-1.0	-46.28	311.06	2.43	-43.85
C=CCS(=O)(=O)[N-]C(=O)C(C)CCC1=CC=CC(F)=C1	REAL250004804773	0	37	-1.0	-50.40	327.64	4.77	-45.63
C=CCS(=O)(=O)[N-]C(=O)CCN1C=C([N+](=O)[O-])C=N1	REAL250004804774	0	30	-1.0	-44.10	293.71	1.30	-42.80
C=CCS(=O)(=O)[N-]C(=O)CC1C(=O)NC2=CC=CC=C21	REAL250004804775	0	33	-1.0	-59.22	298.40	2.12	-57.10
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004804776	0	32	-1.0	-62.37	290.29	3.74	-58.63
C=CCS(=O)(=O)[N-]C(=O)CCCC(=O)NCCC	REAL250004804777	0	37	-1.0	-58.70	325.24	0.32	-58.38
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CS1	REAL250004804778	0	27	-1.0	-59.87	274.11	1.46	-58.41
C=CCS(=O)(=O)[N-]C(=O)C1=CNC(Br)=C1	REAL250004804779	0	23	-1.0	-50.80	247.11	0.30	-50.50
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C(C)=N1	REAL250004804780	0	31	-1.0	-68.03	286.75	2.96	-65.07
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C(C)C	REAL250004804781	0	37	-1.0	-53.92	324.30	2.45	-51.47
C=CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CN=C1	REAL250004804782	0	34	-1.0	-50.65	307.40	1.21	-49.44
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(CC)C=C1	REAL250004804783	0	40	-1.0	-47.60	338.89	5.26	-42.34
C=CCS(=O)(=O)[N-]C(=O)CC(CC)C1=CC=C(C)C=C1	REAL250004804784	0	40	-1.0	-48.27	337.77	5.13	-43.14
C=CCS(=O)(=O)[N-]C(=O)[C@@H](NC(=O)COC)C(C)C	REAL250004804785	0	38	-1.0	-47.53	324.48	-0.38	-47.91
C=CCS(=O)(=O)[N-]C(=O)CC1=CNC2=C(C)C=CC=C12	REAL250004804786	0	35	-1.0	-54.45	314.29	3.31	-51.14
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004804787	0	28	-1.0	-59.06	265.65	1.69	-57.37
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CCC(C)C)N=N1	REAL250004804788	0	36	-1.0	-52.03	320.27	1.13	-50.90
C=CCS(=O)(=O)[N-]C(=O)COCCCCCCCC	REAL250004804789	0	43	-1.0	-50.52	364.71	4.55	-45.97
C=CCS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004804790	0	37	-1.0	-50.09	284.68	3.04	-47.05
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004804791	0	28	-1.0	-49.45	266.59	2.75	-46.70
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(Cl)=C1	REAL250004804792	0	31	-1.0	-46.53	294.83	3.64	-42.89
C=CCS(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004804793	0	35	-1.0	-49.94	300.52	1.45	-48.49
C=CCS(=O)(=O)[N-]C(=O)C(C)CCC1=CC=CC=C1F	REAL250004804794	0	37	-1.0	-52.12	326.79	4.73	-47.39
C=CCS(=O)(=O)[N-]C(=O)C(C)(CC)CCCCCC	REAL250004804795	0	45	-1.0	-50.26	357.72	4.90	-45.36
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1F	REAL250004804796	0	31	-1.0	-45.04	289.50	3.21	-41.83
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C(F)=C1	REAL250004804797	0	31	-1.0	-44.17	290.77	3.24	-40.93
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(CCC)S1	REAL250004804798	0	30	-1.0	-49.44	289.82	1.35	-48.09
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CCC2)C=C1	REAL250004804799	0	36	-1.0	-51.11	316.65	3.62	-47.49
C=CCS(=O)(=O)[N-]C(=O)C(C)CCCCCC	REAL250004804800	0	39	-1.0	-48.38	325.79	4.03	-44.35
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004804801	0	27	-1.0	-50.07	270.43	1.47	-48.60
C=CCS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004804802	0	35	-1.0	-48.69	294.47	1.19	-47.50
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004804803	0	31	-1.0	-52.94	283.91	2.62	-50.32
C=CCS(=O)(=O)[N-]C(=O)C1CCSC2=CC=CC=C21	REAL250004804804	0	33	-1.0	-50.90	299.81	3.74	-47.16
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1OCC	REAL250004804805	0	32	-1.0	-54.33	296.02	3.45	-50.88
C=CCS(=O)(=O)[N-]C(=O)C1CC12CCC1=CC=CC=C12	REAL250004804806	0	36	-1.0	-51.00	315.21	4.95	-46.05
C=CCS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004804807	0	37	-1.0	-47.97	309.25	3.80	-44.17
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004804808	0	32	-1.0	-59.97	292.93	1.67	-58.30
C=CCS(=O)(=O)[N-]C(=O)C(C)CC1=C(C)N(C)N=C1C	REAL250004804809	0	40	-1.0	-50.47	336.53	2.46	-48.01
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Cl	REAL250004804810	0	25	-1.0	-51.49	257.16	2.54	-48.95
C=CCS(=O)(=O)[N-]C(=O)CC(C)CCCCC	REAL250004804811	0	39	-1.0	-47.21	322.09	3.93	-43.28
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004804812	0	28	-1.0	-56.92	264.73	2.75	-54.17
C=CCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C(C)C	REAL250004804813	0	37	-1.0	-49.22	312.59	4.95	-44.27
C=CCS(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1F	REAL250004804814	0	28	-1.0	-48.67	273.01	2.70	-45.97
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004804815	0	23	-1.0	-45.20	251.57	1.53	-43.67
C=CCS(=O)(=O)[N-]C(=O)C(CC)OC1=CC=CC(C)=C1	REAL250004804816	0	38	-1.0	-53.52	324.06	4.21	-49.31
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)OC1=CC=CC=C1	REAL250004804817	0	35	-1.0	-50.77	298.36	3.20	-47.57
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC(N)=O)N=N1	REAL250004804818	0	28	-1.0	-63.93	275.21	-4.73	-68.66
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC=C)C=C1	REAL250004804819	0	31	-1.0	-52.67	295.82	2.81	-49.86
C=CCS(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004804820	0	38	-1.0	-50.74	315.13	4.28	-46.46
C=CCS(=O)(=O)[N-]C(=O)CCNC(=O)CC(C)C	REAL250004804821	0	37	-1.0	-54.34	320.47	0.11	-54.23
C=CCS(=O)(=O)[N-]C(=O)C(C)CSC(F)(F)F	REAL250004804822	0	28	-1.0	-42.79	284.01	2.02	-40.77
C=CCS(=O)(=O)[N-]C(=O)C1SCCC2=CC=CC=C21	REAL250004804823	0	33	-1.0	-56.37	298.93	3.87	-52.50
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004804824	0	30	-1.0	-56.41	274.57	2.45	-53.96
C=CCS(=O)(=O)[N-]C(=O)C(C)CCOC1=CC=CC=C1	REAL250004804825	0	38	-1.0	-51.15	329.69	3.52	-47.63
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)CC)C=C1	REAL250004804826	0	38	-1.0	-51.59	328.71	3.69	-47.90
C=CCS(=O)(=O)[N-]C(=O)CC1(CS(C)(=O)=O)CC1	REAL250004804827	0	34	-1.0	-50.86	309.70	-0.78	-51.64
C=CCS(=O)(=O)[N-]C(=O)CCCC1=CSC(C)=N1	REAL250004804828	0	33	-1.0	-53.50	310.30	1.91	-51.59
C=CCS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004804829	0	37	-1.0	-48.47	292.72	3.23	-45.24
C=CCS(=O)(=O)[N-]C(=O)CC1=COC2=CC(F)=CC=C12	REAL250004804830	0	31	-1.0	-48.33	295.40	3.03	-45.30
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(Cl)S1	REAL250004804831	0	28	-1.0	-46.24	287.09	2.95	-43.29
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004804832	0	31	-1.0	-53.09	282.91	0.94	-52.15
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(CC)C=C1	REAL250004804833	0	40	-1.0	-50.76	336.66	4.95	-45.81
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=C2)N=C1	REAL250004804834	0	32	-1.0	-47.75	296.82	4.09	-43.66
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)CCCCC	REAL250004804835	0	39	-1.0	-49.61	320.29	3.64	-45.97
C=CCS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004804836	0	35	-1.0	-47.63	294.39	1.20	-46.43
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004804837	0	30	-1.0	-48.60	283.25	1.16	-47.44
C=CCS(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004804838	0	36	-1.0	-46.25	309.77	-0.06	-46.31
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC(OC)=C1	REAL250004804839	0	38	-1.0	-49.73	325.48	3.09	-46.64
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC2=CC=CC=C2O1	REAL250004804840	0	34	-1.0	-55.65	309.06	4.25	-51.40
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC=C2N=C1	REAL250004804841	0	33	-1.0	-51.06	292.53	2.91	-48.15
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C=C1F	REAL250004804842	0	28	-1.0	-50.61	270.00	2.78	-47.83
C=CCS(=O)(=O)[N-]C(=O)C1CCCC(C(=O)OC)C1	REAL250004804843	0	37	-1.0	-49.70	311.45	2.59	-47.11
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)ON=C1C	REAL250004804844	0	27	-1.0	-50.79	273.08	1.06	-49.73
C=CCS(=O)(=O)[N-]C(=O)C1=C(Br)C=CO1	REAL250004804845	0	22	-1.0	-50.42	239.84	0.50	-49.92
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004804846	0	23	-1.0	-49.00	250.90	1.34	-47.66
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1C	REAL250004804847	0	34	-1.0	-49.01	299.90	2.04	-46.97
C=CCS(=O)(=O)[N-]C(=O)CCC1=NN=C(C(C)C)O1	REAL250004804848	0	35	-1.0	-47.75	316.96	-2.31	-50.06
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C([N+](=O)[O-])=C1	REAL250004804849	0	33	-1.0	-53.33	301.22	3.85	-49.48
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(C)C)=C1	REAL250004804850	0	34	-1.0	-59.68	302.06	1.40	-58.28
C=CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004804851	0	26	-1.0	-51.13	260.46	0.28	-50.85
C=CCS(=O)(=O)[N-]C(=O)C1(C)CCN(C(C)=O)C1	REAL250004804852	0	35	-1.0	-51.91	300.85	0.59	-51.32
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(OC)C=C1	REAL250004804853	0	38	-1.0	-47.89	325.48	3.10	-44.79
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(SCC#N)=C1	REAL250004804854	0	30	-1.0	-59.01	299.77	3.62	-55.39
C=CCS(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004804855	0	39	-1.0	-47.55	326.20	4.02	-43.53
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004804856	0	31	-1.0	-48.39	285.22	2.34	-46.05
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)(C)C)C=C1	REAL250004804857	0	38	-1.0	-51.65	319.08	3.17	-48.48
C=CCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(C)S1	REAL250004804858	0	34	-1.0	-49.36	316.16	4.08	-45.28
C=CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC(Cl)=C1	REAL250004804859	0	32	-1.0	-48.19	307.89	4.39	-43.80
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004804860	0	28	-1.0	-53.11	266.80	-1.36	-54.47
C=CCS(=O)(=O)[N-]C(=O)C=CSCC1=CC=CO1	REAL250004804861	0	30	-1.0	-50.60	298.92	2.55	-48.05
C=CCS(=O)(=O)[N-]C(=O)C1=C2CCCCC2=NN1C	REAL250004804862	0	35	-1.0	-51.03	298.95	2.57	-48.46
C=CCS(=O)(=O)[N-]C(=O)C1(CCOC)CCCC1	REAL250004804863	0	38	-1.0	-49.28	311.57	2.34	-46.94
C=CCS(=O)(=O)[N-]C(=O)C1(CCOC)CCC1	REAL250004804864	0	35	-1.0	-50.79	297.93	1.01	-49.78
C=CCS(=O)(=O)[N-]C(=O)COCC=CC1=CC=CC=C1	REAL250004804865	0	36	-1.0	-52.79	326.77	4.16	-48.63
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)CC)C=C1	REAL250004804866	0	37	-1.0	-52.33	317.38	4.59	-47.74
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC([N+](=O)[O-])=C1	REAL250004804867	0	33	-1.0	-49.45	310.77	4.08	-45.37
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004804868	0	25	-1.0	-54.93	259.51	2.57	-52.36
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)S1	REAL250004804869	0	34	-1.0	-52.55	310.37	3.58	-48.97
C=CCS(=O)(=O)[N-]C(=O)CC1=C(CC)ON=C1CC	REAL250004804870	0	36	-1.0	-49.13	320.11	2.88	-46.25
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004804871	0	28	-1.0	-47.79	273.02	2.71	-45.08
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004804872	0	28	-1.0	-45.48	273.86	2.72	-42.76
C=CCS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004804873	0	28	-1.0	-53.12	271.79	2.66	-50.46
C=CCS(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004804874	0	35	-1.0	-51.83	314.34	4.86	-46.97
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004804875	0	28	-1.0	-51.99	272.90	2.70	-49.29
C=CCS(=O)(=O)[N-]C(=O)CCOC(C)CC(C)C	REAL250004804876	0	40	-1.0	-46.45	336.42	2.55	-43.90
C=CCS(=O)(=O)[N-]C(=O)CCC(=O)N(CC)CC	REAL250004804877	0	37	-1.0	-49.20	320.30	1.81	-47.39
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(OC)=C1	REAL250004804878	0	29	-1.0	-47.88	274.46	1.39	-46.49
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=C1	REAL250004804879	0	28	-1.0	-49.56	276.91	3.18	-46.38
C=CCS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=N1	REAL250004804880	0	31	-1.0	-52.55	299.43	2.28	-50.27
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C2CCCC2)C=C1	REAL250004804881	0	35	-1.0	-57.82	305.39	2.32	-55.50
C=CCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCCC1	REAL250004804882	0	40	-1.0	-49.64	311.72	3.80	-45.84
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C2OCCC2=C1	REAL250004804883	0	36	-1.0	-48.62	318.44	3.24	-45.38
C=CCS(=O)(=O)[N-]C(=O)C(CCCCC)C(C)C	REAL250004804884	0	42	-1.0	-48.22	335.85	4.86	-43.36
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCCC1	REAL250004804885	0	35	-1.0	-49.44	302.91	3.12	-46.32
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004804886	0	31	-1.0	-48.99	279.42	1.79	-47.20
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(OC)C=C1	REAL250004804887	0	38	-1.0	-51.20	323.24	2.81	-48.39
C=CCS(=O)(=O)[N-]C(=O)C1(CCOCC)CCCC1	REAL250004804888	0	41	-1.0	-49.50	333.42	3.31	-46.19
C=CCS(=O)(=O)[N-]C(=O)C1(CCOCC)CCC1	REAL250004804889	0	38	-1.0	-51.15	319.79	1.98	-49.17
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004804890	0	37	-1.0	-49.49	297.29	3.05	-46.44
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC	REAL250004804891	0	31	-1.0	-51.56	273.34	3.34	-48.22
C=CCS(=O)(=O)[N-]C(=O)C1=C(F)C=CC(OC)=C1F	REAL250004804892	0	29	-1.0	-61.91	282.10	1.20	-60.71
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(CC)CC	REAL250004804893	0	37	-1.0	-49.38	317.95	3.30	-46.08
C=CCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CCC1	REAL250004804894	0	38	-1.0	-51.19	310.92	5.59	-45.60
C=CCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004804895	0	29	-1.0	-45.06	274.13	-1.00	-46.06
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC(C)C)=C1	REAL250004804896	0	34	-1.0	-48.26	303.21	1.08	-47.18
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)O1	REAL250004804897	0	28	-1.0	-47.34	278.15	0.75	-46.59
C=CCS(=O)(=O)[N-]C(=O)C1=CC(F)=C(C)C=C1F	REAL250004804898	0	28	-1.0	-52.03	270.00	2.79	-49.24
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C(CC)CC)C=C1	REAL250004804899	0	37	-1.0	-58.79	321.24	2.55	-56.24
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC(C)C)=C1	REAL250004804900	0	34	-1.0	-50.89	308.12	0.60	-50.29
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)NC)=N1	REAL250004804901	0	31	-1.0	-50.65	293.50	-1.56	-52.21
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004804902	0	33	-1.0	-56.50	294.73	1.96	-54.54
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC)N=C1C	REAL250004804903	0	37	-1.0	-53.72	327.28	2.31	-51.41
C=CCS(=O)(=O)[N-]C(=O)C(C)SC1=CC=CC=N1	REAL250004804904	0	31	-1.0	-52.27	294.59	2.44	-49.83
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(C)=C1	REAL250004804905	0	28	-1.0	-48.28	274.20	3.11	-45.17
C=CCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004804906	0	32	-1.0	-47.35	295.50	0.42	-46.93
C=CCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004804907	0	32	-1.0	-46.30	280.86	2.53	-43.77
C=CCS(=O)(=O)[N-]C(=O)C(CC)OC1CCCCC1	REAL250004804908	0	41	-1.0	-52.12	339.01	4.00	-48.12
C=CCS(=O)(=O)[N-]C(=O)CC(OCC)C(C)C	REAL250004804909	0	37	-1.0	-50.48	310.06	2.32	-48.16
C=CCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004804910	0	31	-1.0	-56.06	287.10	0.82	-55.24
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004804911	0	28	-1.0	-51.24	275.64	3.39	-47.85
C=CCS(=O)(=O)[N-]C(=O)C(C)OC1CCCCCC1	REAL250004804912	0	41	-1.0	-52.17	330.52	3.70	-48.47
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004804913	0	29	-1.0	-51.96	281.62	3.26	-48.70
C=CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004804914	0	25	-1.0	-45.55	261.92	2.60	-42.95
C=CCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004804915	0	37	-1.0	-50.83	297.47	3.34	-47.49
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004804916	0	28	-1.0	-58.11	263.63	2.71	-55.40
C=CCS(=O)(=O)[N-]C(=O)COC1=C(C)N(C)N=C1C	REAL250004804917	0	35	-1.0	-54.10	318.01	1.34	-52.76
C=CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1CC	REAL250004804918	0	30	-1.0	-54.78	268.62	1.43	-53.35
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(CCC)N=C1	REAL250004804919	0	38	-1.0	-51.99	330.37	3.17	-48.82
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1CC	REAL250004804920	0	32	-1.0	-48.91	295.46	1.63	-47.28
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC(C)C)N=C1	REAL250004804921	0	37	-1.0	-51.62	321.22	2.61	-49.01
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(SC)=C1	REAL250004804922	0	29	-1.0	-46.95	284.71	3.08	-43.87
C=CCS(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004804923	0	25	-1.0	-47.78	264.59	1.38	-46.40
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(OC)=C1	REAL250004804924	0	33	-1.0	-49.30	306.77	2.50	-46.80
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004804925	0	31	-1.0	-48.51	285.75	3.35	-45.16
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004804926	0	32	-1.0	-54.14	283.37	3.36	-50.78
C=CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1C	REAL250004804927	0	28	-1.0	-48.45	271.53	3.15	-45.30
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OCC	REAL250004804928	0	31	-1.0	-57.19	285.64	0.74	-56.45
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=C2)C=C1	REAL250004804929	0	32	-1.0	-50.89	294.58	4.42	-46.47
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004804930	0	28	-1.0	-56.62	263.79	-0.17	-56.79
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)N=C1	REAL250004804931	0	31	-1.0	-47.32	287.73	-0.32	-47.64
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC2CC2)N=C1	REAL250004804932	0	35	-1.0	-47.15	319.40	1.26	-45.89
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OCC(C)C	REAL250004804933	0	37	-1.0	-57.99	327.25	2.21	-55.78
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C(C)C)CC1	REAL250004804934	0	40	-1.0	-49.13	319.20	3.89	-45.24
C=CCS(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004804935	0	32	-1.0	-57.35	289.47	1.20	-56.15
C=CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC(Cl)=C1	REAL250004804936	0	32	-1.0	-50.17	302.79	4.32	-45.85
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(F)=CC=C2OC1	REAL250004804937	0	31	-1.0	-49.15	290.99	2.58	-46.57
C=CCS(=O)(=O)[N-]C(=O)C1COC2=CC=C(F)C=C2C1	REAL250004804938	0	33	-1.0	-45.00	298.45	2.50	-42.50
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1Cl	REAL250004804939	0	28	-1.0	-53.31	270.02	3.07	-50.24
C=CCS(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004804940	0	37	-1.0	-47.18	288.93	3.03	-44.15
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)CC)C=C1	REAL250004804941	0	40	-1.0	-52.45	329.11	4.81	-47.64
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004804942	0	31	-1.0	-61.52	287.08	3.35	-58.17
C=CCS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004804943	0	24	-1.0	-50.83	246.05	1.33	-49.50
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC2CCC2)=C1	REAL250004804944	0	35	-1.0	-50.94	314.24	1.24	-49.70
C=CCS(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004804945	0	35	-1.0	-47.76	288.55	0.91	-46.85
C=CCS(=O)(=O)[N-]C(=O)CN(C)CC1=CC=CC=C1	REAL250004804946	0	36	-1.0	-49.00	311.86	1.66	-47.34
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=N2)C=C1	REAL250004804947	0	31	-1.0	-54.25	292.13	1.86	-52.39
C=CCS(=O)(=O)[N-]C(=O)CC(C=C)C1=CC=CC=C1	REAL250004804948	0	35	-1.0	-47.32	310.48	4.39	-42.93
C=CCS(=O)(=O)[N-]C(=O)C1=C(F)C=CC(C)=C1F	REAL250004804949	0	28	-1.0	-60.99	273.11	2.54	-58.45
C=CCS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004804950	0	27	-1.0	-48.84	264.87	1.67	-47.17
C=CCS(=O)(=O)[N-]C(=O)C1(C(=O)OCC)CC1	REAL250004804951	0	31	-1.0	-48.30	286.07	2.26	-46.04
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004804952	0	37	-1.0	-50.19	312.33	2.00	-48.19
C=CCS(=O)(=O)[N-]C(=O)CN(CC)C1=CC=CC=C1	REAL250004804953	0	36	-1.0	-50.20	313.77	3.78	-46.42
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C=N1	REAL250004804954	0	31	-1.0	-63.00	293.46	3.57	-59.43
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC(C)=CN12	REAL250004804955	0	31	-1.0	-56.78	284.56	3.26	-53.52
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)F	REAL250004804956	0	28	-1.0	-57.70	273.03	0.51	-57.19
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=N1	REAL250004804957	0	30	-1.0	-52.42	281.20	-0.16	-52.58
C=CCS(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004804958	0	33	-1.0	-54.51	287.98	3.48	-51.03
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004804959	0	28	-1.0	-46.24	261.19	2.71	-43.53
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(C)C)=N1	REAL250004804960	0	34	-1.0	-53.33	308.79	0.49	-52.84
C=CCS(=O)(=O)[N-]C(=O)C1CCCC2=C1C=CS2	REAL250004804961	0	32	-1.0	-49.43	287.48	3.78	-45.65
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)S1	REAL250004804962	0	30	-1.0	-50.03	289.10	1.17	-48.86
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCCC)N=C1	REAL250004804963	0	37	-1.0	-51.38	323.52	2.57	-48.81
C=CCS(=O)(=O)[N-]C(=O)CCCC1=C(C)C=CS1	REAL250004804964	0	34	-1.0	-49.11	312.82	3.84	-45.27
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004804965	0	26	-1.0	-47.44	259.83	-3.22	-50.66
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2N1	REAL250004804966	0	32	-1.0	-51.33	293.26	2.40	-48.93
C=CCS(=O)(=O)[N-]C(=O)C1CCN(C(=O)CC)C1	REAL250004804967	0	35	-1.0	-54.94	305.22	0.97	-53.97
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C#N)=C2)CC1	REAL250004804968	0	33	-1.0	-51.45	303.14	4.83	-46.62
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004804969	0	33	-1.0	-49.76	293.86	2.06	-47.70
C=CCS(=O)(=O)[N-]C(=O)C1CC1C1=C(C)C=CS1	REAL250004804970	0	32	-1.0	-49.55	300.84	3.70	-45.85
C=CCS(=O)(=O)[N-]C(=O)CSCC1=CSC=N1	REAL250004804971	0	28	-1.0	-52.53	290.22	0.95	-51.58
C=CCS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CC1	REAL250004804972	0	40	-1.0	-48.71	314.97	3.74	-44.97
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)N(C)C2=C1	REAL250004804973	0	32	-1.0	-50.93	296.74	0.91	-50.02
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(SCC)C=C1	REAL250004804974	0	35	-1.0	-48.47	322.83	4.47	-44.00
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1C	REAL250004804975	0	28	-1.0	-46.45	271.52	3.16	-43.29
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CO2)S1	REAL250004804976	0	29	-1.0	-51.92	292.58	2.86	-49.06
C=CCS(=O)(=O)[N-]C(=O)CSCC1=CSC=N1	REAL250004804977	0	28	-1.0	-52.53	290.22	0.95	-51.58
C=CCS(=O)(=O)[N-]C(=O)CCC(C)C1=CC=CC=C1	REAL250004804978	0	37	-1.0	-49.39	318.32	4.54	-44.85
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004804979	0	28	-1.0	-63.57	270.06	-0.00	-63.57
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=C1F	REAL250004804980	0	33	-1.0	-58.58	295.51	2.49	-56.09
C=CCS(=O)(=O)[N-]C(=O)CCCNC(=O)OCC	REAL250004804981	0	35	-1.0	-48.47	316.13	-0.94	-49.41
C=CCS(=O)(=O)[N-]C(=O)CC1CCCCC1(C)C	REAL250004804982	0	40	-1.0	-49.18	307.71	3.47	-45.71
C=CCS(=O)(=O)[N-]C(=O)CC1CSCCS1	REAL250004804983	0	30	-1.0	-49.09	283.56	2.44	-46.65
C=CCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004804984	0	32	-1.0	-53.64	282.22	1.32	-52.32
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004804985	0	27	-1.0	-54.73	263.47	0.31	-54.42
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC(C)C)N=C1	REAL250004804986	0	40	-1.0	-51.16	341.10	3.07	-48.09
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CS1	REAL250004804987	0	27	-1.0	-49.20	263.41	0.37	-48.83
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1F	REAL250004804988	0	31	-1.0	-47.59	294.42	3.51	-44.08
C=CCS(=O)(=O)[N-]C(=O)C1CCOC(CCC)C1	REAL250004804989	0	38	-1.0	-48.65	311.74	1.98	-46.67
C=CCS(=O)(=O)[N-]C(=O)CCCC1=CSC=C1	REAL250004804990	0	31	-1.0	-48.53	294.03	3.12	-45.41
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004804991	0	30	-1.0	-63.41	281.52	2.51	-60.90
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004804992	0	30	-1.0	-51.58	280.00	2.44	-49.14
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CC)C=C1	REAL250004804993	0	33	-1.0	-53.23	301.81	3.31	-49.92
C=CCS(=O)(=O)[N-]C(=O)CCCCCCC(C)=O	REAL250004804994	0	38	-1.0	-51.68	331.84	3.42	-48.26
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1F	REAL250004804995	0	30	-1.0	-53.59	283.81	2.46	-51.13
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004804996	0	31	-1.0	-51.18	283.80	1.87	-49.31
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004804997	0	27	-1.0	-64.89	266.42	1.08	-63.81
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(=O)OC)C=N1	REAL250004804998	0	29	-1.0	-46.04	285.21	-1.12	-47.16
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004804999	0	31	-1.0	-50.02	283.71	2.28	-47.74
C=CCS(=O)(=O)[N-]C(=O)[C@H](OC)C1=CC=CC=C1	REAL250004805000	0	32	-1.0	-53.30	293.29	2.66	-50.64
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1Cl	REAL250004805001	0	31	-1.0	-53.87	286.98	3.60	-50.27
C=CCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004805002	0	35	-1.0	-50.78	294.70	5.25	-45.53
C=CCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)NC(C)=O	REAL250004805003	0	37	-1.0	-45.80	315.21	0.69	-45.11
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(SC2CC2)C=C1	REAL250004805004	0	33	-1.0	-50.96	309.92	4.64	-46.32
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC2=CC=CC=C21	REAL250004805005	0	33	-1.0	-52.45	296.48	2.93	-49.52
C=CCS(=O)(=O)[N-]C(=O)CCCCC(C)CC	REAL250004805006	0	39	-1.0	-47.54	322.93	3.89	-43.65
C=CCS(=O)(=O)[N-]C(=O)CS(=O)(=O)N(CC)CC	REAL250004805007	0	35	-1.0	-57.63	317.96	-1.34	-58.97
C=CCS(=O)(=O)[N-]C(=O)CN(C)C1CCSC1	REAL250004805008	0	34	-1.0	-46.81	295.65	0.35	-46.46
C=CCS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004805008	1	35	0.0	-40.87	297.45	2.55	-38.32
C=CCS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004805008	1	35	0.0	-41.95	296.06	2.54	-39.41
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)ON=C1C	REAL250004805009	0	31	-1.0	-49.26	291.59	2.36	-46.90
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C(CC)CC	REAL250004805010	0	40	-1.0	-50.43	339.88	3.88	-46.55
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)C=C1C	REAL250004805011	0	37	-1.0	-50.61	316.65	4.29	-46.32
C=CCS(=O)(=O)[N-]C(=O)C(C)CCCC1=CC=CC=C1	REAL250004805012	0	40	-1.0	-48.94	342.71	5.48	-43.46
C=CCS(=O)(=O)[N-]C(=O)COCCCOC	REAL250004805013	0	32	-1.0	-52.22	290.89	-0.29	-52.51
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=C(Cl)C=CC=C21	REAL250004805014	0	32	-1.0	-48.66	299.90	4.15	-44.51
C=CCS(=O)(=O)[N-]C(=O)C(CC)CCCCC	REAL250004805015	0	39	-1.0	-49.07	321.74	3.93	-45.14
C=CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(C)C=C1	REAL250004805016	0	37	-1.0	-48.81	320.34	4.54	-44.27
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004805017	0	24	-1.0	-52.51	251.48	0.55	-51.96
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)OC)CC1	REAL250004805018	0	37	-1.0	-48.93	317.96	2.80	-46.13
C=CCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)N(C)CC	REAL250004805019	0	39	-1.0	-50.64	325.04	2.09	-48.55
C=CCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)[N@@H+](C)CC	REAL250004805019	1	40	0.0	-38.74	322.80	4.22	-34.52
C=CCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)[N@H+](C)CC	REAL250004805019	1	40	0.0	-38.63	322.93	4.26	-34.37
C=CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004805020	0	33	-1.0	-48.07	282.28	1.72	-46.35
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C2NC=CC2=C1	REAL250004805021	0	35	-1.0	-52.15	313.92	3.45	-48.70
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004805022	0	25	-1.0	-51.98	255.95	-0.11	-52.09
C=CCS(=O)(=O)[N-]C(=O)C(CC)C1=CC=C(OC)C=C1	REAL250004805023	0	38	-1.0	-49.72	327.13	3.08	-46.64
C=CCCOCCCCC(=O)[N-]S(=O)(=O)CC=C	REAL250004805024	0	38	-1.0	-47.43	333.98	2.57	-44.86
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)CC)C(C)=C1	REAL250004805025	0	37	-1.0	-60.22	322.38	2.36	-57.86
C=CCS(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004805026	0	31	-1.0	-48.27	289.04	3.42	-44.85
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C(=O)OC	REAL250004805027	0	34	-1.0	-58.16	308.61	2.97	-55.19
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004805028	0	32	0.0	-62.06	289.04	4.07	-57.99
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=NC=C2C=C1	REAL250004805028	1	31	-1.0	-47.24	279.67	3.71	-43.53
C=CCS(=O)(=O)[N-]C(=O)CSC1=NN=NN1C	REAL250004805029	0	27	-1.0	-45.27	274.37	-0.80	-46.07
C=CCS(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C21	REAL250004805030	0	34	-1.0	-51.11	299.19	2.08	-49.03
C=CCS(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004805031	0	33	-1.0	-50.24	291.96	2.85	-47.39
C=CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C(F)(F)F	REAL250004805032	0	27	-1.0	-56.73	264.92	1.07	-55.66
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(SC)=C1	REAL250004805033	0	28	-1.0	-50.09	277.43	1.40	-48.69
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C(CC)=C1	REAL250004805034	0	37	-1.0	-54.31	315.69	4.57	-49.74
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=CC(C)=C1	REAL250004805035	0	37	-1.0	-48.81	325.37	4.73	-44.08
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=NN(C)C2=NC(C)=C1	REAL250004805036	0	33	-1.0	-50.90	302.33	1.65	-49.25
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1OC	REAL250004805037	0	31	-1.0	-57.07	285.39	0.44	-56.63
C=CCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004805038	0	28	-1.0	-56.78	264.93	-0.49	-57.27
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004805039	0	33	-1.0	-48.81	288.86	1.73	-47.08
C=CCS(=O)(=O)[N-]C(=O)CC(CCC)CCC	REAL250004805040	0	39	-1.0	-48.39	318.91	3.77	-44.62
C=CCS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004805041	0	27	-1.0	-47.80	262.27	1.55	-46.25
C=CCS(=O)(=O)[N-]C(=O)C=C(CCC)CCC	REAL250004805042	0	37	-1.0	-49.13	312.89	3.88	-45.25
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004805043	0	29	-1.0	-55.02	274.81	0.46	-54.56
C=CCS(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004805044	0	33	-1.0	-49.46	284.95	1.77	-47.69
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=S=NC2=C1	REAL250004805045	0	26	-1.0	-49.85	262.90	0.37	-49.48
C=CCS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004805046	0	30	-1.0	-47.39	272.02	2.29	-45.10
C=CCS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004805047	0	31	-1.0	-49.13	283.61	2.17	-46.96
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(OC)C(C)=C1	REAL250004805048	0	35	-1.0	-51.92	312.28	2.92	-49.00
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)NC1=O	REAL250004805049	0	31	-1.0	-66.26	279.17	0.49	-65.77
C=CCS(=O)(=O)[N-]C(=O)CN1C(C)=NC2=CC=CC=C21	REAL250004805050	0	34	-1.0	-52.95	308.27	3.44	-49.51
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC(C)CC)=C1	REAL250004805051	0	37	-1.0	-51.12	328.89	1.40	-49.72
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C2CC2)C(C)=C1	REAL250004805052	0	38	-1.0	-60.58	335.66	3.26	-57.32
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004805053	0	29	-1.0	-45.10	266.99	0.57	-44.53
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC2CC2)C(C)=C1	REAL250004805054	0	39	-1.0	-57.96	336.19	4.92	-53.04
C=CCS(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004805055	0	28	-1.0	-61.98	269.76	1.07	-60.91
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004805056	0	34	-1.0	-50.02	295.24	3.64	-46.38
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC#N	REAL250004805057	0	32	-1.0	-47.16	297.73	3.48	-43.68
C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC=C	REAL250004805058	0	32	-1.0	-62.84	296.88	2.02	-60.82
C=CCS(=O)(=O)[N-]C(=O)C(CC#N)C1=CC=CC=C1	REAL250004805059	0	32	-1.0	-48.80	296.26	3.79	-45.01
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1CC	REAL250004805060	0	31	-1.0	-53.20	282.79	1.00	-52.20
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)N=C1	REAL250004805061	0	34	-1.0	-52.27	301.12	1.72	-50.55
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC(C)=CC(C)=C1	REAL250004805062	0	35	-1.0	-51.74	313.88	4.44	-47.30
C=CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=C1Cl	REAL250004805063	0	32	-1.0	-53.57	301.56	4.26	-49.31
C=CCS(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004805064	0	32	-1.0	-58.91	292.03	-0.12	-59.03
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(OC)=C1	REAL250004805065	0	29	-1.0	-47.89	284.26	1.87	-46.02
C=CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1CC	REAL250004805066	0	31	-1.0	-51.23	302.48	1.31	-49.92
C=CCS(=O)(=O)[N-]C(=O)C1CC1C1=CC=C(C#N)C=C1	REAL250004805067	0	33	-1.0	-49.55	309.89	4.36	-45.19
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004805068	0	30	-1.0	-48.07	277.38	1.62	-46.45
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004805069	0	30	-1.0	-52.44	274.53	2.32	-50.12
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=CC=CN=C21	REAL250004805070	0	33	-1.0	-58.75	301.16	3.12	-55.63
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004805071	0	30	-1.0	-52.64	279.89	2.39	-50.25
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OCC	REAL250004805072	0	33	-1.0	-55.30	295.09	2.52	-52.78
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC)N(CC(C)C)N=C1	REAL250004805073	0	40	-1.0	-52.20	342.69	3.29	-48.91
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCOC2)=C1	REAL250004805074	0	36	-1.0	-53.55	313.08	2.64	-50.91
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1F	REAL250004805075	0	29	-1.0	-60.35	272.61	1.37	-58.98
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC)OC2=CC=CC=C21	REAL250004805076	0	34	-1.0	-57.39	311.30	3.79	-53.60
C=CCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004805077	0	37	-1.0	-50.14	297.29	3.04	-47.10
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004805078	0	28	-1.0	-49.43	271.02	0.38	-49.05
C=CCS(=O)(=O)[N-]C(=O)C1=CC(F)=C(Cl)C=C1F	REAL250004805079	0	25	-1.0	-46.42	265.89	2.65	-43.77
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2OCCO2)=C1	REAL250004805080	0	34	-1.0	-55.59	306.07	1.66	-53.93
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2C	REAL250004805081	0	31	-1.0	-66.36	292.00	2.45	-63.91
C=CCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(F)=C1	REAL250004805082	0	30	-1.0	-45.35	283.81	1.69	-43.66
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=COC=C2)=C1	REAL250004805083	0	32	-1.0	-55.00	297.70	3.62	-51.38
C=CCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2C1	REAL250004805084	0	41	-1.0	-49.67	325.12	4.49	-45.18
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004805085	0	25	-1.0	-46.17	261.35	2.59	-43.58
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004805086	0	28	-1.0	-52.61	266.04	3.42	-49.19
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004805086	1	29	0.0	-65.45	269.47	3.91	-61.54
C=CCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004805087	0	29	-1.0	-44.89	271.20	-2.38	-47.27
C=CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(OC)C=C1	REAL250004805088	0	38	-1.0	-48.74	328.46	3.18	-45.56
C=CCS(=O)(=O)[N-]C(=O)CCCSC(C)(C)C	REAL250004805089	0	37	-1.0	-49.38	323.71	3.61	-45.77
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1=C(C)ON=C1C	REAL250004805090	0	36	-1.0	-45.84	307.70	2.41	-43.43
C=CCS(=O)(=O)[N-]C(=O)CCC(C)(C)C1=CC=CC=C1	REAL250004805091	0	40	-1.0	-50.49	330.08	4.74	-45.75
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004805092	0	30	-1.0	-51.92	274.91	2.32	-49.60
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004805093	0	30	-1.0	-56.70	275.45	2.46	-54.24
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004805094	0	30	-1.0	-47.11	277.42	1.64	-45.47
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004805095	0	30	-1.0	-51.11	276.73	1.64	-49.47
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CN=N2)=C1	REAL250004805096	0	31	-1.0	-64.37	291.17	1.92	-62.45
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2CCCC2)N=C1	REAL250004805097	0	38	-1.0	-52.10	324.15	3.08	-49.02
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=NC(C)=CC=C2O1	REAL250004805098	0	30	-1.0	-53.88	284.71	1.10	-52.78
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(C)N=C2C=C1	REAL250004805099	0	33	-1.0	-52.61	301.47	3.00	-49.61
C=CCS(=O)(=O)[N-]C(=O)CC(OCC)C(=C)C	REAL250004805100	0	35	-1.0	-50.17	309.39	2.37	-47.80
C=CCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004805101	0	35	-1.0	-50.69	310.55	4.63	-46.06
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=C(F)C=CC=C1F	REAL250004805102	0	31	-1.0	-53.36	285.39	3.10	-50.26
C=CCS(=O)(=O)[N-]C(=O)C(C1=CC=C(F)C=C1)C(C)C	REAL250004805103	0	37	-1.0	-46.22	319.01	5.03	-41.19
C=CCS(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1	REAL250004805104	0	34	-1.0	-50.37	302.82	1.60	-48.77
C=CCS(=O)(=O)[N-]C(=O)CC1CCC(OC)CC1	REAL250004805105	0	38	-1.0	-49.28	311.37	1.99	-47.29
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(F)=CC=C2N=C1	REAL250004805106	0	30	-1.0	-47.74	286.49	2.47	-45.27
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C(CC)CC)C(C)=C1	REAL250004805107	0	40	-1.0	-60.85	343.17	3.21	-57.64
C=CCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N(C)N=C1	REAL250004805108	0	32	-1.0	-54.67	292.90	1.39	-53.28
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(COC)S1	REAL250004805109	0	31	-1.0	-49.99	297.53	-0.59	-50.58
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004805110	0	30	-1.0	-56.47	282.15	2.51	-53.96
C=CCS(=O)(=O)[N-]C(=O)C(CC)C1=CC=C(F)C=C1	REAL250004805111	0	34	-1.0	-47.00	304.05	3.85	-43.15
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(OC(F)F)=C1	REAL250004805112	0	29	-1.0	-58.48	284.73	-1.44	-59.92
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)OC2=CC=CC=C21	REAL250004805113	0	34	-1.0	-53.57	309.43	3.74	-49.83
C=CCS(=O)(=O)[N-]C(=O)C(CC)C1CCC(C)CC1	REAL250004805114	0	43	-1.0	-48.96	334.66	5.18	-43.78
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(CC)O1	REAL250004805115	0	32	-1.0	-52.13	297.12	2.90	-49.23
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(Cl)=N1	REAL250004805116	0	28	-1.0	-52.06	280.40	-0.08	-52.14
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NN=CO2)=C1	REAL250004805117	0	30	-1.0	-60.49	289.68	-2.07	-62.56
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CN=C2)=C1	REAL250004805118	0	31	-1.0	-48.76	292.13	3.72	-45.04
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(SCC)=C1	REAL250004805119	0	31	-1.0	-50.10	298.90	2.27	-47.83
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004805120	0	32	-1.0	-51.77	288.63	1.75	-50.02
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004805121	0	27	-1.0	-56.30	260.19	0.80	-55.50
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004805121	1	27	-1.0	-43.97	259.19	1.00	-42.97
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004805122	0	26	-1.0	-46.07	253.67	-1.42	-47.49
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)S1	REAL250004805123	0	31	-1.0	-52.01	292.79	3.10	-48.91
C=CCS(=O)(=O)[N-]C(=O)CC1=C(OC)C=CC=C1OC	REAL250004805124	0	36	-1.0	-57.79	317.47	1.34	-56.45
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OCCC)=C1	REAL250004805125	0	38	-1.0	-50.89	334.01	3.63	-47.26
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(=O)OC)=C1	REAL250004805126	0	30	-1.0	-50.65	288.69	0.88	-49.77
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCC2)N=C1	REAL250004805127	0	36	-1.0	-49.54	312.51	1.94	-47.60
C=CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CN=C1	REAL250004805128	0	32	-1.0	-48.81	297.78	1.47	-47.34
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004805129	0	32	-1.0	-57.34	287.16	0.52	-56.82
C=CCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)N=C1C	REAL250004805130	0	32	-1.0	-53.31	284.52	-0.04	-53.35
C=CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=C1	REAL250004805131	0	28	-1.0	-56.69	273.25	3.36	-53.33
C=CCS(=O)(=O)[N-]C(=O)COC1CCCCC1CC	REAL250004805132	0	41	-1.0	-51.97	335.48	3.79	-48.18
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC([N+](=O)[O-])=C1	REAL250004805133	0	30	-1.0	-49.34	289.37	3.27	-46.07
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(C)(C)C)C=C1	REAL250004805134	0	40	-1.0	-49.23	337.35	4.93	-44.30
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=C1	REAL250004805135	0	34	-1.0	-48.91	304.04	4.04	-44.87
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2CC2)O1	REAL250004805136	0	31	-1.0	-50.73	287.33	-0.47	-51.20
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C2COCC2=C1	REAL250004805137	0	33	-1.0	-48.71	297.12	1.90	-46.81
C=CCS(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004805138	0	39	-1.0	-48.97	316.55	3.37	-45.60
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004805139	0	30	-1.0	-48.43	281.80	0.60	-47.83
C=CCS(=O)(=O)[N-]C(=O)CC1CCOC(C)(C)C1	REAL250004805140	0	38	-1.0	-47.33	306.80	1.60	-45.73
C=CCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CO1	REAL250004805141	0	29	-1.0	-48.23	279.73	-1.58	-49.81
C=CCS(=O)(=O)[N-]C(=O)C(C(C)C)[NH+]1CCCCC1	REAL250004805142	0	43	0.0	-35.38	323.09	4.43	-30.95
C=CCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004805143	0	39	0.0	-35.18	301.24	2.72	-32.46
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1NC	REAL250004805144	0	32	-1.0	-47.12	293.53	2.00	-45.12
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=C1Cl	REAL250004805145	0	31	-1.0	-53.44	290.35	3.70	-49.74
C=CCS(=O)(=O)[N-]C(=O)CC1CCOC(C(C)C)C1	REAL250004805146	0	41	-1.0	-46.67	323.17	2.42	-44.25
C=CCS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004805147	0	26	-1.0	-54.87	259.67	-3.24	-58.11
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004805148	0	33	-1.0	-50.35	297.23	3.13	-47.22
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=C1OC)OCO2	REAL250004805149	0	32	-1.0	-54.70	292.10	1.09	-53.61
C=CCS(=O)(=O)[N-]C(=O)CC1CCOC(CC)C1	REAL250004805150	0	38	-1.0	-46.96	314.02	2.04	-44.92
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004805151	0	28	-1.0	-58.47	265.84	1.19	-57.28
C=CCS(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004805152	0	37	-1.0	-46.38	278.70	3.46	-42.92
C=CCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004805153	0	25	-1.0	-47.91	260.52	-0.67	-48.58
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=NO1	REAL250004805154	0	27	-1.0	-43.41	272.66	-0.05	-43.46
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(CC)=C1	REAL250004805155	0	31	-1.0	-59.56	284.00	0.90	-58.66
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004805156	0	28	-1.0	-53.57	269.94	-0.49	-54.06
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004805157	0	28	-1.0	-52.42	270.37	0.51	-51.91
C=CCS(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004805158	0	37	-1.0	-49.84	297.95	3.13	-46.71
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=C1	REAL250004805159	0	31	-1.0	-51.02	286.20	1.35	-49.67
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004805160	0	31	-1.0	-51.03	280.76	2.51	-48.52
C=CCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004805161	0	31	-1.0	-49.77	278.10	3.12	-46.65
C=CCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004805162	0	31	-1.0	-49.84	278.07	3.12	-46.72
C=CCS(=O)(=O)[N-]C(=O)C1CCOC(CC)C1	REAL250004805163	0	35	-1.0	-49.14	296.33	1.34	-47.80
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)C)N=C1	REAL250004805164	0	34	-1.0	-50.91	301.55	2.16	-48.75
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=C1C	REAL250004805165	0	37	-1.0	-53.40	321.18	2.28	-51.12
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(OC(C)C)C=N1	REAL250004805166	0	33	-1.0	-48.72	303.58	-1.41	-50.13
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=C1C	REAL250004805167	0	35	-1.0	-51.08	316.51	0.20	-50.88
C=CCS(=O)(=O)[N-]C(=O)C12CC(C3=CC=CC=C3)(C1)C2	REAL250004805168	0	36	-1.0	-50.73	318.85	5.11	-45.62
C=CCS(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004805169	0	30	-1.0	-57.55	275.80	-1.26	-58.81
C=CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004805170	0	32	-1.0	-49.58	283.49	3.67	-45.91
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC([N+](=O)[O-])=C1	REAL250004805171	0	33	-1.0	-45.59	306.31	3.79	-41.80
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=C(OC)C=C21	REAL250004805172	0	36	-1.0	-53.96	310.24	3.23	-50.73
C=CCS(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004805173	0	35	-1.0	-57.86	297.30	1.82	-56.04
C=CCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1[N+](=O)[O-]	REAL250004805174	0	30	-1.0	-64.87	287.73	1.94	-62.93
C=CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=CS1	REAL250004805175	0	25	-1.0	-51.18	263.53	2.04	-49.14
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004805176	0	35	-1.0	-52.37	304.49	4.61	-47.76
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004805177	0	30	-1.0	-51.11	276.73	1.64	-49.47
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC)N(CCCC)N=C1	REAL250004805178	0	40	-1.0	-51.94	345.84	3.30	-48.64
C=CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004805179	0	22	-1.0	-48.30	246.83	1.46	-46.84
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004805180	0	29	-1.0	-48.56	271.71	1.43	-47.13
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C2NC(=O)NC2=C1	REAL250004805181	0	32	-1.0	-48.98	296.94	-0.58	-49.56
C=CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OCCC	REAL250004805182	0	34	-1.0	-62.49	305.47	2.24	-60.25
C=CCS(=O)(=O)[N-]C(=O)CC1=C(CC)N(C)N=C1CC	REAL250004805183	0	40	-1.0	-53.32	346.02	2.84	-50.48
C=CCS(=O)(=O)[N-]C(=O)C1=NC=CN2C=C(C)N=C12	REAL250004805184	0	30	-1.0	-67.27	283.10	1.44	-65.83
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)(F)F)N=C1	REAL250004805185	0	28	-1.0	-51.35	282.56	1.08	-50.27
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(C)=O)=C1C	REAL250004805186	0	35	-1.0	-52.96	307.74	1.78	-51.18
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004805187	0	22	-1.0	-49.11	246.97	1.51	-47.60
C=CCS(=O)(=O)[N-]C(=O)CCCCC1=NNN=C1	REAL250004805188	0	33	-1.0	-49.52	299.34	0.03	-49.49
C=CCS(=O)(=O)[N-]C(=O)CCCCC1=CNN=N1	REAL250004805188	1	33	-1.0	-53.82	299.44	0.11	-53.71
C=CCS(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004805189	0	35	-1.0	-52.92	289.23	0.97	-51.95
C=CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1(C)C	REAL250004805190	0	39	-1.0	-48.28	309.04	2.40	-45.88
C=CCS(=O)(=O)[N-]C(=O)C(C)(CC)CCCCC	REAL250004805191	0	42	-1.0	-50.24	336.23	4.12	-46.12
C=CCS(=O)(=O)[N-]C(=O)CC1=CN(CC)N=C1	REAL250004805192	0	31	-1.0	-51.48	285.50	1.26	-50.22
C=CCS(=O)(=O)[N-]C(=O)C1=CC(NC(C)=O)=CC=C1C	REAL250004805193	0	35	-1.0	-64.09	310.68	1.53	-62.56
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004805194	0	31	-1.0	-51.72	283.34	1.10	-50.62
C=CCS(=O)(=O)[N-]C(=O)C1CCCC(C(N)=O)C1	REAL250004805195	0	35	-1.0	-50.65	292.52	-1.38	-52.03
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC	REAL250004805196	0	34	-1.0	-49.80	296.89	3.75	-46.05
C=CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCCC2	REAL250004805197	0	34	-1.0	-55.45	290.38	2.34	-53.11
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(C)=O)C1(C)C	REAL250004805198	0	36	-1.0	-57.78	294.34	2.88	-54.90
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1OC	REAL250004805199	0	32	-1.0	-58.89	287.49	3.08	-55.81
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004805200	0	28	-1.0	-53.96	274.67	2.36	-51.60
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(Cl)=C2O1	REAL250004805201	0	28	-1.0	-52.64	285.00	2.82	-49.82
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=C(C)C=C2O1	REAL250004805202	0	34	-1.0	-53.45	307.23	3.53	-49.92
C=CCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2F)CC1	REAL250004805203	0	35	-1.0	-57.89	316.45	4.67	-53.22
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2C)CCC1	REAL250004805204	0	38	-1.0	-51.69	317.40	4.53	-47.16
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCOC	REAL250004805205	0	32	-1.0	-47.59	293.19	0.08	-47.51
C=CCS(=O)(=O)[N-]C(=O)C(C)(C=C)CCOC	REAL250004805206	0	35	-1.0	-51.76	297.86	1.16	-50.60
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](CC)CC1	REAL250004805207	0	37	-1.0	-49.19	302.38	3.42	-45.77
C=CCS(=O)(=O)[N-]C(=O)C1COC2=CC(C)=C(C)C=C21	REAL250004805208	0	36	-1.0	-53.40	313.99	2.84	-50.56
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C=N1	REAL250004805209	0	28	-1.0	-54.52	273.88	-0.34	-54.86
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=C(C)N=C1C	REAL250004805210	0	35	-1.0	-45.94	308.04	1.92	-44.02
C=CCS(=O)(=O)[N-]C(=O)C1=NN(CCOC)C=C1	REAL250004805211	0	32	-1.0	-57.34	297.61	-0.41	-57.75
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004805212	0	29	-1.0	-56.59	266.37	-1.98	-58.57
C=CCSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC=C	REAL250004805213	0	33	-1.0	-55.60	308.77	4.39	-51.21
C=CCS(=O)(=O)[N-]C(=O)C1(CC2=CC=C(F)C=C2)CC1	REAL250004805214	0	35	-1.0	-48.77	301.28	5.32	-43.45
C=CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004805215	0	27	-1.0	-42.41	268.20	1.87	-40.54
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CCCC)N=C1C	REAL250004805216	0	37	-1.0	-52.37	325.83	2.68	-49.69
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NN1C	REAL250004805217	0	31	-1.0	-52.57	282.72	2.41	-50.16
C=CCS(=O)(=O)[N-]C(=O)C1(OC)CCCCC1	REAL250004805218	0	35	-1.0	-49.31	287.69	1.21	-48.10
C=CCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004805219	0	35	-1.0	-53.23	289.63	2.01	-51.22
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004805220	0	27	-1.0	-52.79	260.64	-0.15	-52.94
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC2CC2)O1	REAL250004805221	0	34	-1.0	-49.92	308.97	0.25	-49.67
C=CCS(=O)(=O)[N-]C(=O)CC1CC(OCC)C1	REAL250004805222	0	35	-1.0	-52.28	304.28	1.63	-50.65
C=CCS(=O)(=O)[N-]C(=O)C1=NNC2=C1CCCCC2	REAL250004805223	0	35	-1.0	-58.46	294.13	1.15	-57.31
C=CCS(=O)(=O)[N-]C(=O)C1=C2CCCCCC2=NN1	REAL250004805223	1	35	-1.0	-49.08	294.15	1.14	-47.94
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=C2)N=C1	REAL250004805224	0	31	-1.0	-47.76	291.82	3.69	-44.07
C=CCS(=O)(=O)[N-]C(=O)C1CCCC[N@H+]1CCC	REAL250004805225	0	40	0.0	-39.62	309.77	3.07	-36.55
C=CCS(=O)(=O)[N-]C(=O)C1CCCC[N@@H+]1CCC	REAL250004805225	1	40	0.0	-38.78	318.01	3.31	-35.47
C=CCS(=O)(=O)[N-]C(=O)C1CCCCN1CCC	REAL250004805225	1	39	-1.0	-51.74	315.19	1.12	-50.62
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N(CC)CC)N=C1	REAL250004805226	0	38	-1.0	-52.43	330.88	3.75	-48.68
C=CCS(=O)(=O)[N-]C(=O)C[C@H]1C[C@@H](C(C)=O)C1(C)C	REAL250004805227	0	39	-1.0	-49.10	324.24	3.21	-45.89
C=CCC(C(=O)[N-]S(=O)(=O)CC=C)C1=CC=CC=C1	REAL250004805228	0	35	-1.0	-49.14	307.59	4.93	-44.21
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CN=C(OC)N=C1	REAL250004805229	0	31	-1.0	-49.20	292.99	-2.16	-51.36
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(COC)=C1	REAL250004805230	0	35	-1.0	-49.83	316.22	2.32	-47.51
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004805231	0	31	-1.0	-46.76	282.81	0.95	-45.81
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC2=C1OCO2	REAL250004805232	0	34	-1.0	-52.50	308.62	2.06	-50.44
C=CCS(=O)(=O)[N-]C(=O)C1=COC(OCC)=N1	REAL250004805233	0	28	-1.0	-51.39	270.81	-3.65	-55.04
C=CCS(=O)(=O)[N-]C(=O)C1CCCCS1(=O)=O	REAL250004805234	0	31	-1.0	-63.74	282.86	-1.76	-65.50
C=CCS(=O)(=O)[N-]C(=O)C1=COC(C2CCCCC2)=N1	REAL250004805235	0	37	-1.0	-52.09	321.95	0.44	-51.65
C=CCS(=O)(=O)[N-]C(=O)[C@H](C)OCC1=CC=CC=C1	REAL250004805236	0	35	-1.0	-53.20	315.85	3.59	-49.61
C=CCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004805237	0	32	-1.0	-54.74	293.42	1.17	-53.57
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(Cl)=C1	REAL250004805238	0	27	-1.0	-45.50	272.42	1.28	-44.22
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=CC(C)=C(C)C=C12	REAL250004805239	0	34	-1.0	-56.99	305.89	3.47	-53.52
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004805240	0	26	-1.0	-58.06	262.02	2.27	-55.79
C=CCS(=O)(=O)[N-]C(=O)C[N@@H+](C)CCCCCC	REAL250004805241	0	42	0.0	-39.43	340.45	4.06	-35.37
C=CCS(=O)(=O)[N-]C(=O)C[N@H+](C)CCCCCC	REAL250004805241	1	42	0.0	-39.43	340.45	4.06	-35.37
C=CCS(=O)(=O)[N-]C(=O)CN(C)CCCCCC	REAL250004805241	1	41	-1.0	-47.61	338.73	1.81	-45.80
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O	REAL250004805242	0	35	-1.0	-59.92	300.38	1.98	-57.94
C=CCS(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1OC	REAL250004805243	0	32	-1.0	-51.15	295.87	2.03	-49.12
C=CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=N1	REAL250004805244	0	32	-1.0	-52.63	299.26	1.59	-51.04
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004805245	0	31	-1.0	-49.80	278.07	3.12	-46.68
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(S(C)=O)=C1	REAL250004805246	0	30	-1.0	-52.01	290.97	0.60	-51.41
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC(=O)OC)=C1	REAL250004805247	0	34	-1.0	-58.93	315.73	3.45	-55.48
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NNC=N2)C=C1	REAL250004805248	0	31	-1.0	-56.00	293.82	2.90	-53.10
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NN=CN2)C=C1	REAL250004805248	1	31	-1.0	-57.27	292.27	3.24	-54.03
C=CCS(=O)(=O)[N-]C(=O)C(C)NC(=O)CC(C)(C)C	REAL250004805249	0	40	-1.0	-45.08	333.86	0.84	-44.24
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(OCC)C=N1	REAL250004805250	0	30	-1.0	-48.43	283.45	-2.33	-50.76
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004805251	0	26	-1.0	-45.19	274.95	2.83	-42.36
C=CCCC(C(=O)[N-]S(=O)(=O)CC=C)C1=CC=CC=C1	REAL250004805252	0	38	-1.0	-50.81	333.32	5.11	-45.70
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C(CC)=C1	REAL250004805253	0	34	-1.0	-47.13	305.42	2.24	-44.89
C=CCS(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004805254	0	25	-1.0	-47.40	263.53	2.17	-45.23
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004805255	0	30	-1.0	-56.89	277.72	1.39	-55.50
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004805256	0	34	-1.0	-56.34	297.35	2.60	-53.74
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=CC(C)=CC=C2O1	REAL250004805257	0	36	-1.0	-54.33	314.99	4.17	-50.16
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1CC	REAL250004805258	0	38	-1.0	-51.47	326.51	5.19	-46.28
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004805259	0	29	-1.0	-48.73	273.21	2.86	-45.87
C=CCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004805260	0	31	-1.0	-47.52	274.43	2.28	-45.24
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004805261	0	29	-1.0	-50.73	278.74	2.91	-47.82
C=CCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004805262	0	29	-1.0	-61.43	276.76	-0.17	-61.60
C=CCS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004805263	0	26	-1.0	-50.57	260.89	1.37	-49.20
C=CCS(=O)(=O)[N-]C(=O)C1C2C3CC4C5CC(C2C35)C41	REAL250004805264	0	38	-1.0	-52.80	296.64	4.15	-48.65
C=CCS(=O)(=O)[N-]C(=O)C1CCCCC1CC	REAL250004805265	0	37	-1.0	-48.39	291.29	3.12	-45.27
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(OC)C=C12	REAL250004805266	0	32	-1.0	-60.40	296.35	1.53	-58.87
C=CCS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004805267	0	32	-1.0	-51.78	287.46	3.88	-47.90
C=CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004805268	0	34	-1.0	-46.83	287.09	2.64	-44.19
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CN=N2)=C1	REAL250004805269	0	30	-1.0	-56.73	286.34	0.11	-56.62
C=CCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004805270	0	38	0.0	-55.88	311.51	3.39	-52.49
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(N(C)C)=C1	REAL250004805271	0	39	-1.0	-49.66	334.09	3.81	-45.85
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004805272	0	25	-1.0	-45.14	268.42	2.33	-42.81
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C1CC1	REAL250004805273	0	33	-1.0	-47.21	297.74	2.24	-44.97
C=CCS(=O)(=O)[N-]C(=O)C1=CSC2=CC(C)=CC=C12	REAL250004805274	0	31	-1.0	-55.19	294.39	3.91	-51.28
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1C	REAL250004805275	0	28	-1.0	-48.85	268.65	3.07	-45.78
C=CCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004805276	0	27	-1.0	-55.59	265.59	0.30	-55.29
C=CCS(=O)(=O)[N-]C(=O)C1CCCC2=NN(C)C=C21	REAL250004805277	0	35	-1.0	-51.34	301.10	2.24	-49.10
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004805278	0	26	-1.0	-43.18	260.21	1.22	-41.96
C=CCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004805279	0	31	-1.0	-45.65	277.52	2.42	-43.23
C=CCS(=O)(=O)[N-]C(=O)CC1CC(C2=CC=CC=C2)C1	REAL250004805280	0	38	-1.0	-48.89	325.88	5.18	-43.71
C=CCS(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004805281	0	38	-1.0	-48.19	315.97	1.97	-46.22
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004805282	0	35	-1.0	-54.11	304.50	4.59	-49.52
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1SC	REAL250004805283	0	29	-1.0	-51.93	284.54	3.12	-48.81
C=CCS(=O)(=O)[N-]C(=O)C(OC)C1=CN(C)N=C1	REAL250004805284	0	32	-1.0	-55.37	297.02	0.39	-54.98
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C(C)=O)=C1	REAL250004805285	0	33	-1.0	-49.06	295.31	3.10	-45.96
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004805286	0	28	-1.0	-48.65	269.48	1.58	-47.07
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C(F)(F)F)CC1	REAL250004805287	0	34	-1.0	-49.92	294.17	2.90	-47.02
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2CC2)S1	REAL250004805288	0	31	-1.0	-50.48	293.76	1.88	-48.60
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=CC=C12	REAL250004805289	0	31	-1.0	-50.40	285.74	4.28	-46.12
C=CCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004805290	0	28	-1.0	-46.14	258.01	1.67	-44.47
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1=COC=C1	REAL250004805291	0	32	-1.0	-55.45	299.37	1.32	-54.13
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)SC(C)=N1	REAL250004805292	0	30	-1.0	-52.71	287.40	1.00	-51.71
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(C2CC2)=C1	REAL250004805293	0	36	-1.0	-53.51	316.25	3.48	-50.03
C=CCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CS1	REAL250004805294	0	30	-1.0	-48.62	289.14	1.11	-47.51
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=NC=C2)C=C1	REAL250004805295	0	31	-1.0	-57.39	293.54	1.30	-56.09
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=[NH+]C=C2)C=C1	REAL250004805295	1	32	0.0	-80.49	296.91	1.76	-78.73
C=CCS(=O)(=O)[N-]C(=O)[C@@H](CC1CCC1)NC(C)=O	REAL250004805296	0	38	-1.0	-59.26	319.76	2.00	-57.26
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004805297	0	29	-1.0	-46.90	274.99	0.63	-46.27
C=CCS(=O)(=O)[N-]C(=O)C1COCCN1CC(F)F	REAL250004805298	0	34	-1.0	-45.24	292.12	-1.82	-47.06
C=CCS(=O)(=O)[N-]C(=O)C(C1=CC=CN=C1)C(C)C	REAL250004805299	0	36	-1.0	-50.57	307.58	3.11	-47.46
C=CCS(=O)(=O)[N-]C(=O)C1C(C)C1C1=CC=CC=C1	REAL250004805300	0	35	-1.0	-51.34	304.99	4.43	-46.91
C=CCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F	REAL250004805301	0	30	-1.0	-40.48	269.28	1.66	-38.82
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C(=O)OC)CC1	REAL250004805302	0	37	-1.0	-48.95	317.98	2.80	-46.15
C=CCS(=O)(=O)[N-]C(=O)C1=NC=CN=C1SCC	REAL250004805303	0	30	-1.0	-55.02	289.32	0.31	-54.71
C=CCS(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004805304	0	28	-1.0	-60.31	275.83	0.85	-59.46
C=CCS(=O)(=O)[N-]C(=O)C(C)N(C)CC(F)(F)F	REAL250004805305	0	32	-1.0	-49.91	284.64	-0.27	-50.18
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=C(F)C=C12	REAL250004805306	0	32	-1.0	-63.06	299.31	3.69	-59.37
C=CCS(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004805307	0	31	-1.0	-52.81	286.03	-0.74	-53.55
C=CCS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004805308	0	29	-1.0	-49.44	271.53	-0.23	-49.67
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=C2	REAL250004805309	0	35	-1.0	-48.24	303.22	1.98	-46.26
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004805310	0	32	-1.0	-48.72	295.48	4.04	-44.68
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)=NC2=C1	REAL250004805311	0	30	-1.0	-54.69	282.36	-0.31	-55.00
C=CCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)OC2=CC=C1	REAL250004805312	0	30	-1.0	-64.64	281.96	-0.11	-64.75
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCOCC1	REAL250004805313	0	38	-1.0	-50.11	300.18	1.24	-48.87
C=CCS(=O)(=O)[N-]C(=O)C1CCCN1C1=CC=CC=C1	REAL250004805314	0	37	-1.0	-55.66	312.23	2.46	-53.20
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(Cl)=C1F	REAL250004805315	0	28	-1.0	-55.22	278.19	3.15	-52.07
C=CCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004805316	0	38	-1.0	-50.58	297.68	3.54	-47.04
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004805317	0	31	-1.0	-52.81	280.99	2.08	-50.73
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(CC)=C1	REAL250004805318	0	30	-1.0	-50.38	276.68	1.64	-48.74
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1F	REAL250004805319	0	29	-1.0	-56.37	279.31	0.52	-55.85
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004805320	0	24	-1.0	-45.05	250.61	0.66	-44.39
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004805321	0	33	-1.0	-55.60	289.87	2.40	-53.20
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC([N+](=O)[O-])=C1C	REAL250004805322	0	33	-1.0	-49.02	300.62	3.59	-45.43
C=CCS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004805323	0	28	-1.0	-53.19	269.48	-1.24	-54.43
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004805324	0	27	-1.0	-46.84	267.16	0.60	-46.24
C=CCS(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004805325	0	31	-1.0	-48.62	285.94	2.72	-45.90
C=CCS(=O)(=O)[N-]C(=O)CN1C=CC(C)=CC1=O	REAL250004805326	0	31	-1.0	-59.05	286.78	1.88	-57.17
C=CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CN21	REAL250004805327	0	32	-1.0	-44.82	285.73	2.43	-42.39
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2(C)C	REAL250004805328	0	36	-1.0	-61.82	314.63	3.85	-57.97
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C(N)=O	REAL250004805329	0	35	-1.0	-62.88	308.50	0.15	-62.73
C=CCS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004805330	0	28	-1.0	-48.21	269.68	-0.02	-48.23
C=CCS(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004805331	0	37	-1.0	-47.23	309.44	3.61	-43.62
C=CCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004805332	0	33	-1.0	-45.52	287.97	1.92	-43.60
C=CCS(=O)(=O)[N-]C(=O)CC1CCCC(OC)C1	REAL250004805333	0	38	-1.0	-52.00	311.38	1.99	-50.01
C=CCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004805334	0	29	-1.0	-48.65	272.83	3.22	-45.43
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=C(C)N(C)C2=C1	REAL250004805335	0	34	-1.0	-55.47	306.48	3.14	-52.33
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C#N)C=C1	REAL250004805336	0	35	-1.0	-54.00	315.33	3.97	-50.03
C=CCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CCCCC1	REAL250004805337	0	43	-1.0	-46.17	323.74	4.13	-42.04
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC(C)C	REAL250004805338	0	37	-1.0	-52.45	312.87	4.57	-47.88
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C2CCCCC2)C=C1	REAL250004805339	0	38	-1.0	-57.78	324.26	2.92	-54.86
C=CCS(=O)(=O)[N-]C(=O)CCSCC1=CC=CC=C1	REAL250004805340	0	35	-1.0	-46.97	327.25	4.77	-42.20
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1OCCC	REAL250004805341	0	37	-1.0	-57.88	328.74	2.16	-55.72
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1OCC	REAL250004805342	0	34	-1.0	-57.68	307.24	1.36	-56.32
C=CCS(=O)(=O)[N-]C(=O)CC1=CC(F)=C(F)C=C1F	REAL250004805343	0	28	-1.0	-45.14	279.31	2.76	-42.38
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1Cl	REAL250004805344	0	31	-1.0	-49.81	296.80	3.70	-46.11
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(F)F)=C1	REAL250004805345	0	31	-1.0	-52.79	295.32	3.53	-49.26
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004805346	0	33	-1.0	-53.30	298.31	0.17	-53.13
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(Cl)C=C1C	REAL250004805347	0	31	-1.0	-47.32	290.21	3.73	-43.59
C=CCS(=O)(=O)[N-]C(=O)COC1CCC(C)CC1	REAL250004805348	0	38	-1.0	-52.85	316.38	3.20	-49.65
C=CCS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004805349	0	26	-1.0	-50.41	261.54	-0.20	-50.61
C=CCS(=O)(=O)[N-]C(=O)CC(CC#N)C1=CC=CC=C1	REAL250004805350	0	35	-1.0	-45.93	315.89	4.20	-41.73
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004805351	0	30	-1.0	-56.88	279.84	2.84	-54.04
C=CCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1OC	REAL250004805352	0	31	-1.0	-61.87	283.57	1.15	-60.72
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1=CC=CC=C1	REAL250004805353	0	32	-1.0	-51.90	294.54	3.72	-48.18
C=CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CN(C)N=C1	REAL250004805354	0	33	-1.0	-51.05	307.78	1.10	-49.95
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CSCC	REAL250004805355	0	35	-1.0	-53.03	319.17	4.71	-48.32
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004805356	0	32	-1.0	-51.81	295.70	-0.61	-52.42
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1Cl	REAL250004805357	0	31	-1.0	-50.02	292.22	3.56	-46.46
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1Cl	REAL250004805358	0	31	-1.0	-50.34	294.12	3.62	-46.72
C=CCS(=O)(=O)[N-]C(=O)CCC(=O)OC(C)(C)C	REAL250004805359	0	36	-1.0	-46.21	311.51	2.44	-43.77
C=CCS(=O)(=O)[N-]C(=O)CC1(C(=O)OCC)CCC1	REAL250004805360	0	37	-1.0	-55.32	319.81	3.00	-52.32
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004805361	0	27	-1.0	-48.27	261.64	-3.26	-51.53
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1Cl	REAL250004805362	0	28	-1.0	-52.33	272.70	3.16	-49.17
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N=NN2CC	REAL250004805363	0	37	-1.0	-52.21	319.53	1.49	-50.72
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=N1	REAL250004805364	0	31	-1.0	-54.31	284.19	0.24	-54.07
C=CCS(=O)(=O)[N-]C(=O)C1CCN(CC(F)F)CC1	REAL250004805365	0	36	-1.0	-52.34	301.20	0.22	-52.12
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004805366	0	37	0.0	-67.46	317.12	3.93	-63.53
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004805367	0	28	-1.0	-46.75	270.53	-0.47	-47.22
C=CCS(=O)(=O)[N-]C(=O)C1(OCC)CCCC1	REAL250004805368	0	35	-1.0	-49.58	292.47	1.42	-48.16
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004805369	0	29	-1.0	-58.43	277.26	-2.48	-60.91
C=CCS(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)[C@@H](C)CC	REAL250004805370	0	37	-1.0	-45.76	311.66	0.68	-45.08
C=CCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004805371	0	29	-1.0	-55.45	266.59	1.84	-53.61
C=CCS(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004805372	0	30	-1.0	-54.42	273.15	-0.05	-54.47
C=CCS(=O)(=O)[N-]C(=O)COCC1=NC=C(C)O1	REAL250004805373	0	31	-1.0	-56.64	293.04	-1.58	-58.22
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(COC)S1	REAL250004805374	0	28	-1.0	-50.56	280.53	-1.17	-51.73
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=N1	REAL250004805375	0	33	-1.0	-53.33	299.89	-0.64	-53.97
C=CCS(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004805376	0	39	-1.0	-47.63	320.87	3.64	-43.99
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)S1	REAL250004805377	0	25	-1.0	-44.89	270.36	2.12	-42.77
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=CN=C2C=C1	REAL250004805378	0	33	-1.0	-52.93	297.82	2.94	-49.99
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(F)=C1	REAL250004805379	0	29	-1.0	-48.08	283.77	3.24	-44.84
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(OC)=C1C	REAL250004805380	0	36	-1.0	-51.53	313.76	1.97	-49.56
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(OC)=C2)CC1	REAL250004805381	0	36	-1.0	-53.68	311.80	3.73	-49.95
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(CC)C=C12	REAL250004805382	0	34	-1.0	-57.27	309.77	3.68	-53.59
C=CCS(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004805383	0	37	-1.0	-49.73	312.47	1.56	-48.17
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC(C)C	REAL250004805384	0	34	-1.0	-57.85	305.78	1.67	-56.18
C=CCS(=O)(=O)[N-]C(=O)C1CCCC2CCCCC21	REAL250004805385	0	41	-1.0	-50.24	320.44	4.40	-45.84
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004805386	0	32	-1.0	-51.17	289.06	3.97	-47.20
C=CCS(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004805387	0	38	-1.0	-49.52	311.93	4.56	-44.96
C=CCS(=O)(=O)[N-]C(=O)COCC1=NN=C(C)S1	REAL250004805388	0	30	-1.0	-56.59	296.82	-0.33	-56.92
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C2N=CSC2=C1	REAL250004805389	0	30	-1.0	-49.93	292.30	1.99	-47.94
C=CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004805390	0	22	-1.0	-50.71	243.67	1.43	-49.28
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=C1	REAL250004805391	0	34	-1.0	-51.72	305.29	2.96	-48.76
C=CCS(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004805392	0	31	-1.0	-52.72	289.07	2.96	-49.76
C=CCS(=O)(=O)[N-]C(=O)COCC1=CC=NN1C	REAL250004805393	0	32	-1.0	-54.28	296.46	0.57	-53.71
C=CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CC=C21	REAL250004805394	0	34	-1.0	-48.96	300.58	3.34	-45.62
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1C	REAL250004805395	0	27	-1.0	-44.44	266.90	1.25	-43.19
C=CCS(=O)(=O)[N-]C(=O)C1=COC(CCC)=N1	REAL250004805396	0	30	-1.0	-52.48	281.00	-1.29	-53.77
C=CCS(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004805397	0	31	-1.0	-52.63	291.11	-0.51	-53.14
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004805398	0	29	0.0	-57.75	269.21	3.91	-53.84
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004805398	1	28	-1.0	-47.70	265.78	3.40	-44.30
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NNC=N2)=C1	REAL250004805399	0	31	-1.0	-61.24	293.89	2.89	-58.35
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NN=CN2)=C1	REAL250004805399	1	31	-1.0	-66.62	292.39	3.22	-63.40
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OCC#N)=C1	REAL250004805400	0	33	-1.0	-54.51	311.88	2.61	-51.90
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004805401	0	29	-1.0	-50.18	269.94	0.52	-49.66
C=CCS(=O)(=O)[N-]C(=O)C1(OC)CCOCC1	REAL250004805402	0	33	-1.0	-49.36	269.51	0.55	-48.81
C=CCS(=O)(=O)[N-]C(=O)C1=C(COC)N=CS1	REAL250004805403	0	28	-1.0	-51.77	275.59	-1.31	-53.08
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004805404	0	33	-1.0	-54.35	293.89	4.41	-49.94
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004805405	0	31	-1.0	-54.07	279.99	1.90	-52.17
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004805406	0	31	-1.0	-46.78	281.35	1.87	-44.91
C=CCS(=O)(=O)[N-]C(=O)C12C3C(=O)C4C1C1CC4C3C12	REAL250004805407	0	34	-1.0	-55.49	291.33	3.03	-52.46
C=CCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)NC(=O)OC	REAL250004805408	0	38	-1.0	-44.65	326.01	0.11	-44.54
C=CCS(=O)(=O)[N-]C(=O)CC1(C)CC1(Cl)Cl	REAL250004805409	0	28	-1.0	-47.76	282.36	2.61	-45.15
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1COC	REAL250004805410	0	32	-1.0	-56.06	294.97	-0.68	-56.74
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004805411	0	25	-1.0	-52.48	258.63	0.03	-52.45
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2S1	REAL250004805412	0	27	-1.0	-48.95	271.73	1.59	-47.36
C=CCS(=O)(=O)[N-]C(=O)C=CC1(C)CCOCC1	REAL250004805413	0	36	-1.0	-51.16	298.78	1.28	-49.88
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1Cl	REAL250004805414	0	30	-1.0	-51.52	291.70	1.78	-49.74
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004805415	0	32	-1.0	-54.16	280.73	2.34	-51.82
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C(N)=O)C=N1	REAL250004805416	0	31	-1.0	-53.70	285.59	-2.43	-56.13
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(C)C2	REAL250004805417	0	33	-1.0	-62.19	294.65	3.46	-58.73
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C(C)C	REAL250004805418	0	36	-1.0	-51.48	314.78	2.65	-48.83
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004805419	0	31	-1.0	-52.72	291.05	0.64	-52.08
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2S1	REAL250004805420	0	27	-1.0	-53.02	271.74	1.46	-51.56
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004805421	0	30	-1.0	-52.21	279.77	2.51	-49.70
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C2=C1CCC2	REAL250004805422	0	35	-1.0	-55.89	301.62	4.49	-51.40
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C(C)=C1	REAL250004805423	0	34	-1.0	-60.46	304.16	1.71	-58.75
C=CCS(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004805424	0	30	-1.0	-49.46	279.41	-0.43	-49.89
C=CCS(=O)(=O)[N-]C(=O)C(CC)CC(F)(F)F	REAL250004805425	0	30	-1.0	-42.19	271.63	2.51	-39.68
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1Cl	REAL250004805426	0	32	-1.0	-53.76	303.32	4.38	-49.38
C=CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1F	REAL250004805427	0	31	-1.0	-52.48	287.98	3.31	-49.17
C=CCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(C)=C1	REAL250004805428	0	33	-1.0	-47.98	298.84	2.27	-45.71
C=CCS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004805429	0	29	-1.0	-45.93	272.18	1.42	-44.51
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)C)O1	REAL250004805430	0	33	-1.0	-50.08	298.17	-0.70	-50.78
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(F)F)C=C1	REAL250004805431	0	31	-1.0	-49.56	291.93	3.55	-46.01
C=CCS(=O)(=O)[N-]C(=O)C(CC(C)C)CC(C)C	REAL250004805432	0	42	-1.0	-48.37	333.10	4.74	-43.63
C=CCS(=O)(=O)[N-]C(=O)CC1COC2=CC=CC=C2O1	REAL250004805433	0	34	-1.0	-55.57	304.30	2.54	-53.03
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC(F)F)=C1	REAL250004805434	0	28	-1.0	-50.94	277.23	-0.56	-51.50
C=CCS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004805435	0	33	-1.0	-56.51	298.45	2.68	-53.83
C=CCS(=O)(=O)[N-]C(=O)C1CC12CCSCC2	REAL250004805436	0	33	-1.0	-49.17	290.88	3.03	-46.14
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=CS1	REAL250004805437	0	30	-1.0	-49.86	283.23	0.99	-48.87
C=CCS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC=C1Cl	REAL250004805438	0	32	-1.0	-53.80	303.31	4.38	-49.42
C=CCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2N=C1C	REAL250004805439	0	30	-1.0	-46.79	277.24	2.21	-44.58
C=CCS(=O)(=O)[N-]C(=O)CN1C=C(C(C)=O)N=N1	REAL250004805440	0	29	-1.0	-51.76	281.76	-0.88	-52.64
C=CCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004805441	0	32	-1.0	-52.27	284.86	-0.91	-53.18
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=NN1C	REAL250004805442	0	28	-1.0	-43.78	279.09	1.17	-42.61
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004805443	0	37	-1.0	-49.94	294.33	3.03	-46.91
C=CCS(=O)(=O)[N-]C(=O)CC1=CC(F)=C(C)C=C1F	REAL250004805444	0	31	-1.0	-49.08	293.28	3.35	-45.73
C=CCS(=O)(=O)[N-]C(=O)CC1CCOCC1OC	REAL250004805445	0	36	-1.0	-48.11	303.71	-0.47	-48.58
C=CCS(=O)(=O)[N-]C(=O)C1CCCC1CCC	REAL250004805446	0	37	-1.0	-51.08	306.62	3.59	-47.49
C=CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004805447	0	25	-1.0	-49.06	256.92	0.04	-49.02
C=CCS(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004805448	0	32	-1.0	-49.40	284.52	1.66	-47.74
C=CCS(=O)(=O)[N-]C(=O)CCCC(=O)C(C)(C)C	REAL250004805449	0	38	-1.0	-56.05	324.71	2.91	-53.14
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC)C2=CC=CC=C2O1	REAL250004805450	0	34	-1.0	-54.79	307.51	3.70	-51.09
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004805451	0	23	-1.0	-48.57	250.57	1.43	-47.14
C=CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)CC=C)C=C1	REAL250004805452	0	36	-1.0	-49.06	325.42	3.41	-45.65
C=CCS(=O)(=O)[N-]C(=O)C(C)OCCC1=CC=CC=C1	REAL250004805453	0	38	-1.0	-51.71	337.11	4.40	-47.31
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004805454	0	35	-1.0	-54.69	295.69	4.45	-50.24
C=CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)OC	REAL250004805455	0	35	-1.0	-50.46	315.06	3.42	-47.04
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)CCC2	REAL250004805456	0	31	-1.0	-69.57	283.43	2.93	-66.64
C=CCS(=O)(=O)[N-]C(=O)C1CCN(C2=CC=CC=C2)C1	REAL250004805457	0	37	-1.0	-49.54	312.67	2.11	-47.43
C=CCS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004805458	0	29	-1.0	-61.50	266.47	0.52	-60.98
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)(F)F	REAL250004805459	0	28	-1.0	-46.86	275.68	1.69	-45.17
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(=O)OC)C=C1	REAL250004805460	0	34	-1.0	-48.48	315.96	3.27	-45.21
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004805461	0	27	-1.0	-48.12	264.26	0.62	-47.50
C=CCS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004805462	0	29	-1.0	-55.06	266.90	0.52	-54.54
C=CCS(=O)(=O)[N-]C(=O)C1CCCC1C1=CC=CC=C1	REAL250004805463	0	38	-1.0	-52.50	321.01	5.01	-47.49
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004805464	0	30	-1.0	-55.41	264.61	1.41	-54.00
C=CCS(=O)(=O)[N-]C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC	REAL250004805465	0	38	-1.0	-44.73	322.78	0.22	-44.51
C=CCS(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)C(C)(C)C	REAL250004805466	0	37	-1.0	-45.69	305.77	0.63	-45.06
C=CCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004805467	0	28	-1.0	-45.97	262.35	2.01	-43.96
C=CCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004805468	0	31	-1.0	-53.18	285.37	1.10	-52.08
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)N(CC)N=C1C	REAL250004805469	0	37	-1.0	-52.83	323.83	2.22	-50.61
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2N=C1	REAL250004805470	0	30	-1.0	-51.11	286.32	2.49	-48.62
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004805471	0	31	-1.0	-51.82	282.47	0.84	-50.98
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C(C)C)N=C1C	REAL250004805472	0	40	-1.0	-53.41	344.60	2.93	-50.48
C=CCS(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004805473	0	28	-1.0	-47.53	271.48	1.13	-46.40
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(C)=C1	REAL250004805474	0	32	-1.0	-48.69	297.77	3.81	-44.88
C=CCS(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004805475	0	35	-1.0	-51.24	295.77	1.17	-50.07
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC(N(C)C)=C1	REAL250004805476	0	34	-1.0	-49.59	312.05	2.81	-46.78
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C1CC1	REAL250004805477	0	31	-1.0	-49.45	291.40	2.38	-47.07
C=CCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004805478	0	28	-1.0	-58.11	270.73	-0.58	-58.69
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004805479	0	33	-1.0	-62.27	297.39	2.15	-60.12
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1CC	REAL250004805480	0	39	-1.0	-48.90	328.76	3.34	-45.56
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C2OCOC2=C1	REAL250004805481	0	34	-1.0	-48.74	304.11	1.79	-46.95
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)N=CO1	REAL250004805482	0	31	-1.0	-53.68	290.96	0.09	-53.59
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OCC)C=N1	REAL250004805483	0	33	-1.0	-49.53	311.43	1.69	-47.84
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1C	REAL250004805484	0	36	-1.0	-49.50	310.16	2.65	-46.85
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)N=C1C	REAL250004805485	0	34	-1.0	-49.52	299.80	2.86	-46.66
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004805486	0	31	-1.0	-61.52	287.08	3.35	-58.17
C#CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC=C)C=C1	REAL250004805487	0	34	-1.0	-51.90	317.32	3.59	-48.31
C=CCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1C	REAL250004805488	0	30	-1.0	-51.46	277.93	-0.55	-52.01
C=CCS(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004805489	0	30	-1.0	-52.85	281.34	1.40	-51.45
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=C1	REAL250004805490	0	27	-1.0	-58.46	273.67	1.52	-56.94
C=CCS(=O)(=O)[N-]C(=O)CC1CCCS(=O)(=O)C1	REAL250004805491	0	34	-1.0	-53.66	299.80	-1.13	-54.79
C=CCS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004805492	0	35	-1.0	-50.22	279.46	2.97	-47.25
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2N=C1	REAL250004805493	0	31	-1.0	-59.92	286.93	2.33	-57.59
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C=C1	REAL250004805494	0	35	-1.0	-57.37	304.03	3.39	-53.98
C=CCS(=O)(=O)[N-]C(=O)C(F)=CC1CCCCC1	REAL250004805495	0	35	-1.0	-47.32	303.11	3.56	-43.76
C=CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004805496	0	31	-1.0	-52.94	287.79	0.90	-52.04
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C(N)=O)C=C1	REAL250004805497	0	35	-1.0	-51.59	317.10	0.19	-51.40
C=CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004805498	0	24	-1.0	-54.87	247.16	0.60	-54.27
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004805499	0	28	-1.0	-55.34	265.80	-1.21	-56.55
C=CCS(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004805500	0	30	-1.0	-59.51	274.81	-0.75	-60.26
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)CCCC2=C1	REAL250004805501	0	34	-1.0	-51.89	303.62	3.62	-48.27
C=CCS(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004805502	0	35	-1.0	-51.64	294.36	2.09	-49.55
C=CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004805503	0	25	-1.0	-48.37	257.71	2.56	-45.81
C=CCS(=O)(=O)[N-]C(=O)CCN1N=CN(C)C1=O	REAL250004805504	0	31	-1.0	-58.19	290.78	1.57	-56.62
C=CCS(=O)(=O)[N-]C(=O)C1=NSC2=CC=C(C)C=C21	REAL250004805505	0	30	-1.0	-56.50	289.34	2.52	-53.98
C=CCS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004805506	0	29	-1.0	-52.86	272.52	0.60	-52.26
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004805507	0	27	-1.0	-49.54	263.06	0.57	-48.97
C=CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC(OC)=C1	REAL250004805508	0	29	-1.0	-49.99	284.98	1.83	-48.16
C=CCS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004805509	0	27	-1.0	-46.87	267.31	0.64	-46.23
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004805510	0	30	-1.0	-52.78	278.49	-0.40	-53.18
C=CCS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004805511	0	32	-1.0	-56.97	281.62	0.92	-56.05
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)(C)C)C=N1	REAL250004805512	0	37	-1.0	-53.33	315.03	1.11	-52.22
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC)O1	REAL250004805513	0	30	-1.0	-50.06	277.35	-1.29	-51.35
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=NC=C2)N=C1	REAL250004805514	0	31	-1.0	-49.61	294.27	1.37	-48.24
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL250004805514	1	32	0.0	-69.07	297.64	1.82	-67.25
C=CCS(=O)(=O)[N-]C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004805515	0	26	-1.0	-51.40	266.31	0.81	-50.59
C=CCS(=O)(=O)[N-]C(=O)C1=NC2=CC=C(C)C=C2C=C1	REAL250004805516	0	33	-1.0	-57.01	302.23	2.93	-54.08
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N1C	REAL250004805517	0	32	-1.0	-48.27	294.80	2.44	-45.83
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1F	REAL250004805518	0	28	-1.0	-50.71	282.79	3.15	-47.56
C=CCS(=O)(=O)[N-]C(=O)C(OC(C)C)C1=CC=CC=C1	REAL250004805519	0	38	-1.0	-54.11	335.68	4.37	-49.74
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004805520	0	28	-1.0	-51.63	265.45	-1.15	-52.78
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004805521	0	25	-1.0	-52.49	255.58	0.42	-52.07
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)S1	REAL250004805522	0	31	-1.0	-47.75	294.66	3.30	-44.45
C=CCS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004805523	0	32	-1.0	-53.20	278.87	-0.78	-53.98
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCCC2)C=C1	REAL250004805524	0	38	-1.0	-52.11	322.26	5.19	-46.92
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2S1	REAL250004805525	0	31	-1.0	-53.20	298.32	4.02	-49.18
C=CCS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004805526	0	27	-1.0	-56.47	257.44	-2.37	-58.84
C=CCS(=O)(=O)[N-]C(=O)COC1=CC(F)=CC(F)=C1	REAL250004805527	0	29	-1.0	-46.69	282.89	2.53	-44.16
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CN=C2)CCCC1	REAL250004805528	0	37	-1.0	-50.49	311.05	3.15	-47.34
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CCCC2)C=C1	REAL250004805529	0	36	-1.0	-51.66	319.47	5.37	-46.29
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC=C	REAL250004805530	0	30	-1.0	-52.28	286.32	3.68	-48.60
C=CCS(=O)(=O)[N-]C(=O)C1(COC)CCOCC1	REAL250004805531	0	36	-1.0	-49.86	298.82	-0.32	-50.18
C=CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1CSC	REAL250004805532	0	31	-1.0	-55.44	293.58	1.93	-53.51
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004805533	0	33	-1.0	-54.38	295.01	2.00	-52.38
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004805534	0	33	-1.0	-61.51	297.14	4.09	-57.42
C=CCS(=O)(=O)[N-]C(=O)CC(C)(C)C(=O)OCC	REAL250004805535	0	36	-1.0	-44.29	309.87	2.35	-41.94
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C(F)(F)F)=C1	REAL250004805536	0	27	-1.0	-46.33	274.43	1.36	-44.97
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)SC=N1	REAL250004805537	0	30	-1.0	-55.05	282.30	0.95	-54.10
C=CCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004805538	0	28	-1.0	-62.18	271.68	0.19	-61.99
C=CCS(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004805539	0	34	-1.0	-48.83	298.96	3.88	-44.95
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004805540	0	27	-1.0	-47.20	266.60	0.75	-46.45
C=CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004805541	0	28	-1.0	-48.64	267.00	1.52	-47.12
C=CCS(=O)(=O)[N-]C(=O)C1=NN2C=CC(Cl)=CC2=C1	REAL250004805542	0	28	-1.0	-55.27	285.12	2.07	-53.20
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2S1	REAL250004805543	0	31	-1.0	-53.95	297.26	3.99	-49.96
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004805544	0	28	-1.0	-49.30	271.30	0.72	-48.58
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N1	REAL250004805545	0	29	-1.0	-46.88	282.33	0.16	-46.72
C=CCS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004805546	0	30	-1.0	-64.13	281.87	2.63	-61.50
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004805547	0	32	-1.0	-54.87	292.83	1.85	-53.02
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CCC)O1	REAL250004805548	0	33	-1.0	-49.45	298.84	-0.53	-49.98
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004805549	0	30	-1.0	-49.65	277.60	1.43	-48.22
C=CCS(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)C2	REAL250004805550	0	29	-1.0	-45.09	279.28	2.51	-42.58
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(F)F)C=C1	REAL250004805551	0	31	-1.0	-49.22	295.32	3.53	-45.69
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1C	REAL250004805552	0	30	-1.0	-47.17	290.23	1.76	-45.41
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(=O)OC)=C1	REAL250004805553	0	34	-1.0	-52.60	315.97	3.26	-49.34
C=CCS(=O)(=O)[N-]C(=O)CC1=NC=CC=C1OC	REAL250004805554	0	31	-1.0	-56.52	284.51	0.12	-56.40
C=CCS(=O)(=O)[N-]C(=O)C(CCC)C1=CC=CC=N1	REAL250004805555	0	36	-1.0	-49.33	311.62	2.84	-46.49
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C([N+](=O)[O-])=C1	REAL250004805556	0	33	-1.0	-50.14	305.36	3.80	-46.34
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCC(C)(C)C2=C1	REAL250004805557	0	36	-1.0	-52.58	315.57	2.98	-49.60
C=CCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)CC2	REAL250004805558	0	35	-1.0	-46.80	289.89	3.02	-43.78
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=N2	REAL250004805559	0	34	-1.0	-46.94	297.27	0.68	-46.26
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)C=C1	REAL250004805560	0	32	-1.0	-58.63	284.63	2.69	-55.94
C=CCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004805561	0	25	-1.0	-50.50	258.44	0.56	-49.94
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL250004805562	0	35	-1.0	-46.26	310.62	1.98	-44.28
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OCC)C=C1	REAL250004805563	0	34	-1.0	-48.42	315.39	3.62	-44.80
C=CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004805564	0	31	-1.0	-47.17	273.64	2.22	-44.95
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004805565	0	27	-1.0	-44.81	272.87	1.22	-43.59
C=CCS(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004805566	0	31	-1.0	-52.20	290.50	1.13	-51.07
C=CCS(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004805567	0	28	-1.0	-47.23	266.50	1.90	-45.33
C=CCS(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004805568	0	31	-1.0	-53.17	290.47	1.10	-52.07
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004805569	0	32	-1.0	-56.23	294.58	4.00	-52.23
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004805570	0	32	-1.0	-51.75	293.52	1.78	-49.97
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004805571	0	31	-1.0	-50.00	283.95	2.18	-47.82
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(OC)=C1	REAL250004805572	0	36	-1.0	-53.83	318.57	3.27	-50.56
C=CCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004805573	0	32	-1.0	-47.97	278.00	-1.15	-49.12
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004805574	0	30	-1.0	-46.12	275.93	2.29	-43.83
C=CCS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004805575	0	35	-1.0	-51.13	301.09	2.58	-48.55
C=CCS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004805576	0	33	-1.0	-48.65	279.24	0.80	-47.85
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1C	REAL250004805577	0	33	-1.0	-51.19	296.27	3.00	-48.19
C=CCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004805578	0	35	-1.0	-48.90	285.72	3.45	-45.45
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C1CC1	REAL250004805579	0	34	-1.0	-51.55	302.33	3.12	-48.43
C=CCS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004805580	0	35	-1.0	-52.08	290.48	3.17	-48.91
C=CCS(=O)(=O)[N-]C(=O)C(C)CC1=CN(C)N=C1	REAL250004805581	0	34	-1.0	-50.50	302.30	1.62	-48.88
C=CCS(=O)(=O)[N-]C(=O)C1=CC(Br)=CO1	REAL250004805582	0	22	-1.0	-48.51	242.90	0.55	-47.96
C=CCS(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004805583	0	35	-1.0	-52.67	295.20	1.58	-51.09
C=CCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004805584	0	31	-1.0	-52.03	269.95	1.55	-50.48
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004805585	0	28	-1.0	-47.74	274.86	1.02	-46.72
C=CCS(=O)(=O)[N-]C(=O)C(CC)CC(F)F	REAL250004805586	0	30	-1.0	-43.68	269.61	1.87	-41.81
C=CCS(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004805587	0	37	-1.0	-50.80	301.16	3.12	-47.68
C=CCS(=O)(=O)[N-]C(=O)C1=C(N2C=CN=N2)C=CS1	REAL250004805588	0	28	-1.0	-64.43	280.99	1.15	-63.28
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C2CC2)C=C1	REAL250004805589	0	36	-1.0	-51.06	320.26	5.22	-45.84
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004805590	0	30	-1.0	-51.49	280.09	2.40	-49.09
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(Cl)=N1	REAL250004805591	0	24	-1.0	-50.57	259.83	0.13	-50.44
C=CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1SCC	REAL250004805592	0	31	-1.0	-58.47	290.94	1.89	-56.58
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1=CN(C)N=C1	REAL250004805593	0	34	-1.0	-49.31	301.49	1.68	-47.63
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C2=CC=CC=C12	REAL250004805594	0	34	-1.0	-57.85	297.83	4.76	-53.09
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004805595	0	32	-1.0	-51.22	289.07	3.97	-47.25
C=CCS(=O)(=O)[N-]C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004805596	0	32	-1.0	-47.02	295.41	3.90	-43.12
C=CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC(C)=C2O1	REAL250004805597	0	33	-1.0	-54.68	296.98	3.38	-51.30
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN(C)N=C2)O1	REAL250004805598	0	32	-1.0	-54.67	305.86	1.55	-53.12
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004805599	0	24	-1.0	-45.82	250.51	0.74	-45.08
C=CCS(=O)(=O)[N-]C(=O)C(CCC)CC(C)C	REAL250004805600	0	39	-1.0	-48.14	316.26	4.21	-43.93
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)=O)S1	REAL250004805601	0	26	-1.0	-46.22	270.30	-0.24	-46.46
C=CCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004805602	0	33	-1.0	-49.44	278.80	1.55	-47.89
C=CCS(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004805603	0	32	-1.0	-59.97	284.44	1.31	-58.66
C=CCS(=O)(=O)[N-]C(=O)C(C)OCCCCCC	REAL250004805604	0	40	-1.0	-51.18	341.93	3.68	-47.50
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC)=N1	REAL250004805605	0	30	-1.0	-56.32	276.89	1.54	-54.78
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004805606	0	30	-1.0	-57.03	273.26	1.28	-55.75
C=CCS(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004805607	0	29	-1.0	-54.17	275.76	0.50	-53.67
C=CCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004805608	0	35	-1.0	-52.12	303.21	4.46	-47.66
C=CCS(=O)(=O)[N-]C(=O)CCC1=C(C)N=CS1	REAL250004805609	0	30	-1.0	-47.23	286.07	1.13	-46.10
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004805610	0	33	-1.0	-54.56	293.58	3.51	-51.05
C=CCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004805611	0	28	-1.0	-46.77	262.21	1.85	-44.92
C=CCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=N1	REAL250004805612	0	31	-1.0	-54.91	287.41	0.73	-54.18
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1CCCC2	REAL250004805613	0	35	-1.0	-62.59	302.55	2.01	-60.58
C=CCC1(C(=O)[N-]S(=O)(=O)CC=C)CCCC1	REAL250004805614	0	35	-1.0	-49.32	290.95	3.79	-45.53
C=CCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004805615	0	29	-1.0	-53.83	275.60	-0.98	-54.81
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C#N)=C1	REAL250004805616	0	33	-1.0	-53.00	309.89	4.35	-48.65
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)OC)C1	REAL250004805617	0	34	-1.0	-54.93	299.39	2.14	-52.79
C=CCS(=O)(=O)[N-]C(=O)C1CC(=O)N(CCC)C1	REAL250004805618	0	35	-1.0	-45.79	307.03	1.24	-44.55
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(Cl)C=C1	REAL250004805619	0	32	-1.0	-48.44	305.81	4.49	-43.95
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1OC	REAL250004805620	0	36	-1.0	-56.46	317.46	3.31	-53.15
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N=C1	REAL250004805621	0	30	-1.0	-45.74	289.48	0.85	-44.89
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(Cl)C=C1C	REAL250004805622	0	27	-1.0	-44.11	266.86	1.28	-42.83
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CN=C2)N=N1	REAL250004805623	0	30	-1.0	-52.19	289.36	-0.17	-52.36
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CCC1	REAL250004805624	0	35	-1.0	-54.72	308.78	2.34	-52.38
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004805625	0	35	-1.0	-49.97	310.37	4.70	-45.27
C=CCS(=O)(=O)[N-]C(=O)C1=C(CCC)NC=C1	REAL250004805626	0	32	-1.0	-57.46	286.25	1.85	-55.61
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=N1	REAL250004805627	0	31	-1.0	-51.01	293.38	-1.86	-52.87
C=CCS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004805628	0	27	-1.0	-52.05	263.43	1.96	-50.09
C=CCS(=O)(=O)[N-]C(=O)C(C)C(=O)OC(C)(C)C	REAL250004805629	0	36	-1.0	-54.10	308.40	3.02	-51.08
C=CCS(=O)(=O)[N-]C(=O)CC1=NN(C)C2=CC=CC=C21	REAL250004805630	0	34	-1.0	-56.79	311.10	2.48	-54.31
C=CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C	REAL250004805631	0	33	-1.0	-48.51	301.79	3.95	-44.56
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL250004805632	0	36	-1.0	-54.20	311.11	2.41	-51.79
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004805633	0	28	-1.0	-49.34	259.96	2.68	-46.66
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004805634	0	28	-1.0	-60.62	264.40	1.66	-58.96
C=CCS(=O)(=O)[N-]C(=O)C=CC1(C)CCC(C)C1(C)C	REAL250004805635	0	44	-1.0	-52.38	341.10	4.51	-47.87
C=CCS(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004805636	0	33	-1.0	-50.74	298.63	2.72	-48.02
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=CC=N1	REAL250004805637	0	30	-1.0	-57.73	289.77	0.79	-56.94
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1Cl	REAL250004805638	0	28	-1.0	-58.65	276.71	0.63	-58.02
C=CCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004805639	0	32	-1.0	-45.45	279.60	0.15	-45.30
C=CCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(CC)C1	REAL250004805640	0	35	-1.0	-45.36	301.06	1.13	-44.23
C=CCS(=O)(=O)[N-]C(=O)CC1=NSC2=CC=CC=C21	REAL250004805641	0	30	-1.0	-53.82	291.89	2.59	-51.23
C=CCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004805642	0	31	-1.0	-47.47	278.09	1.02	-46.45
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=C(OC)C=CN12	REAL250004805643	0	32	-1.0	-53.25	292.80	1.92	-51.33
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=C(C)C=CC=C12	REAL250004805644	0	31	-1.0	-56.43	288.31	2.93	-53.50
C=CCS(=O)(=O)[N-]C(=O)C(CC)CC1=CC=CC=C1C	REAL250004805645	0	40	-1.0	-50.88	329.06	4.97	-45.91
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)CC=C)N=N1	REAL250004805646	0	31	-1.0	-51.99	294.02	0.40	-51.59
C=CCS(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004805647	0	29	-1.0	-53.40	275.75	0.51	-52.89
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(NC(C)=O)=C1	REAL250004805648	0	35	-1.0	-51.84	316.97	1.51	-50.33
C=CCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004805649	0	25	-1.0	-47.93	251.71	1.60	-46.33
C=CCC1(C(=O)[N-]S(=O)(=O)CC=C)CCOCC1	REAL250004805650	0	36	-1.0	-47.58	295.79	1.68	-45.90
C=CCS(=O)(=O)[N-]C(=O)C1=CON=C1COC	REAL250004805651	0	28	-1.0	-49.73	268.91	-1.01	-50.74
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004805652	0	35	-1.0	-49.65	292.78	3.23	-46.42
C=CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004805653	0	28	-1.0	-56.26	264.35	-0.55	-56.81
C=CCS(=O)(=O)[N-]C(=O)C1(C(=O)OCC)CCCC1	REAL250004805654	0	37	-1.0	-49.85	316.80	3.12	-46.73
C=CCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004805655	0	33	-1.0	-60.31	289.73	3.20	-57.11
C=CCS(=O)(=O)[N-]C(=O)CC1=NC(C2CC2)=NN1C	REAL250004805656	0	34	-1.0	-53.12	310.60	2.07	-51.05
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004805657	0	33	-1.0	-46.53	291.12	2.26	-44.27
C=CCS(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004805658	0	28	-1.0	-42.33	271.67	2.14	-40.19
C=CCS(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004805659	0	31	-1.0	-55.52	288.90	2.40	-53.12
C=CCS(=O)(=O)[N-]C(=O)C1=C2CC(C)CCN2N=C1	REAL250004805660	0	35	-1.0	-53.69	303.01	1.93	-51.76
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCCC2=C1	REAL250004805661	0	36	-1.0	-50.86	314.86	3.23	-47.63
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(F)C=C12	REAL250004805662	0	28	-1.0	-55.69	273.30	2.32	-53.37
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(C)C	REAL250004805663	0	34	-1.0	-48.29	289.68	2.81	-45.48
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=NC(C)=N1	REAL250004805664	0	32	-1.0	-49.21	293.57	1.39	-47.82
C=CCS(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004805665	0	38	-1.0	-49.60	303.30	3.93	-45.67
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CCC1	REAL250004805666	0	35	-1.0	-54.32	301.49	5.08	-49.24
C=CCS(=O)(=O)[N-]C(=O)CCCC(=O)OC(C)(C)C	REAL250004805667	0	39	-1.0	-53.73	333.01	3.22	-50.51
C=CCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=C(F)C=C21	REAL250004805668	0	32	-1.0	-51.36	300.73	4.15	-47.21
C=CCS(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004805669	0	30	-1.0	-58.47	275.36	-1.09	-59.56
C=CCS(=O)(=O)[N-]C(=O)CC(C)CCC=C(C)C	REAL250004805670	0	40	-1.0	-47.23	331.31	4.39	-42.84
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)(C)CC2=C1	REAL250004805671	0	36	-1.0	-51.96	316.18	3.26	-48.70
C=CCS(=O)(=O)[N-]C(=O)COCC(=O)OC(C)(C)C	REAL250004805672	0	37	-1.0	-57.51	325.14	2.31	-55.20
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004805673	0	30	-1.0	-56.93	275.29	2.42	-54.51
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC=C)N=N1	REAL250004805674	0	28	-1.0	-52.69	272.50	-0.37	-53.06
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004805675	0	31	-1.0	-52.63	283.62	0.20	-52.43
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004805676	0	37	-1.0	-50.38	311.05	3.56	-46.82
C=CCS(=O)(=O)[N-]C(=O)C1(C)CCC2=CC=CC=C21	REAL250004805677	0	35	-1.0	-50.92	302.84	4.15	-46.77
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(=O)C1CC1	REAL250004805678	0	36	-1.0	-65.22	311.91	2.74	-62.48
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(C)C=C2)CCC1	REAL250004805679	0	38	-1.0	-51.38	320.17	5.35	-46.03
C=CCS(=O)(=O)[N-]C(=O)C12CC(C(=O)OC)(C1)C2	REAL250004805680	0	32	-1.0	-49.06	294.71	2.17	-46.89
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OC(C)(C)C	REAL250004805681	0	39	-1.0	-55.69	328.14	3.57	-52.12
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1C	REAL250004805682	0	34	-1.0	-52.86	301.48	1.66	-51.20
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004805683	0	27	-1.0	-47.67	266.90	1.14	-46.53
C=CCS(=O)(=O)[N-]C(=O)C1=C2OCCOC2=CS1	REAL250004805684	0	28	-1.0	-57.32	272.84	0.34	-56.98
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C(F)(F)F	REAL250004805685	0	27	-1.0	-50.40	264.43	1.18	-49.22
C=CCS(=O)(=O)[N-]C(=O)C1CCCCC1N1C=CC=N1	REAL250004805686	0	38	-1.0	-49.54	311.07	3.60	-45.94
C=CCS(=O)(=O)[N-]C(=O)C1CC(C)CCC1C(C)C	REAL250004805687	0	43	-1.0	-45.14	312.67	4.36	-40.78
C=CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(C#N)C=C1	REAL250004805688	0	35	-1.0	-47.24	319.74	4.26	-42.98
C=CCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)C1=CC=CO1	REAL250004805689	0	32	-1.0	-48.85	300.28	-0.73	-49.58
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004805690	0	37	-1.0	-54.57	314.93	4.34	-50.23
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004805691	0	32	-1.0	-54.22	287.97	4.11	-50.11
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCOC2=N1	REAL250004805692	0	30	-1.0	-56.12	279.10	-1.99	-58.11
C=CCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(F)C=C1	REAL250004805693	0	34	-1.0	-48.37	310.46	4.26	-44.11
C=CCS(=O)(=O)[N-]C(=O)CN1N=C(C)N(C)C1=O	REAL250004805694	0	31	-1.0	-62.53	290.78	0.93	-61.60
C=CCS(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004805695	0	33	-1.0	-53.91	295.63	2.60	-51.31
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=CC(OC)=CN2N=C1	REAL250004805696	0	32	-1.0	-54.24	295.04	0.93	-53.31
C=CCS(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004805697	0	40	-1.0	-47.86	315.24	3.98	-43.88
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL250004805698	0	36	-1.0	-63.14	315.17	4.09	-59.05
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(N(C)C)C=N1	REAL250004805699	0	31	-1.0	-54.85	284.42	-0.15	-55.00
C=CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004805700	0	31	-1.0	-49.71	280.93	2.05	-47.66
C=CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004805701	0	31	-1.0	-53.56	282.55	3.10	-50.46
C=CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004805702	0	31	-1.0	-51.07	280.89	2.04	-49.03
C=CCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004805703	0	29	-1.0	-51.81	268.23	2.20	-49.61
C=CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)CC1	REAL250004805704	0	35	-1.0	-46.92	306.69	3.62	-43.30
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1F	REAL250004805705	0	28	-1.0	-53.53	277.47	3.00	-50.53
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004805706	0	30	-1.0	-51.49	279.74	2.51	-48.98
C=CCS(=O)(=O)[N-]C(=O)C1=COC(S(C)(=O)=O)=C1	REAL250004805707	0	28	-1.0	-58.29	284.78	-2.48	-60.77
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(Cl)C=C12	REAL250004805708	0	28	-1.0	-54.29	283.62	2.77	-51.52
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2)C=N1	REAL250004805709	0	32	-1.0	-58.77	296.88	4.13	-54.64
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004805710	0	32	-1.0	-57.74	284.84	1.66	-56.08
C=CCS(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004805711	0	38	-1.0	-50.05	309.88	3.93	-46.12
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004805712	0	35	-1.0	-49.49	301.30	4.26	-45.23
C=CCS(=O)(=O)[N-]C(=O)COCC(C)C1=CC=CC=C1	REAL250004805713	0	38	-1.0	-50.94	333.94	4.19	-46.75
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004805714	0	33	-1.0	-50.01	274.55	2.88	-47.13
C=CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=CC=NC=C21	REAL250004805715	0	30	-1.0	-51.02	281.66	2.48	-48.54
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(S1)C(=O)NC=C2	REAL250004805716	0	28	-1.0	-56.39	282.22	0.31	-56.08
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C(F)=C1	REAL250004805717	0	33	-1.0	-48.30	299.46	1.57	-46.73
C=CCS(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004805718	0	31	-1.0	-43.80	278.71	2.52	-41.28
C=CCS(=O)(=O)[N-]C(=O)CC1=NN(CC)C=C1	REAL250004805719	0	31	-1.0	-58.01	284.72	1.23	-56.78
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCCO2	REAL250004805720	0	34	-1.0	-58.58	299.51	2.87	-55.71
C=CCS(=O)(=O)[N-]C(=O)C1(N2C=NN=N2)CCCCC1	REAL250004805721	0	36	-1.0	-43.34	301.48	2.41	-40.93
C=CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1SC	REAL250004805722	0	28	-1.0	-58.07	269.48	1.04	-57.03
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=CC(Cl)=CN2C=N1	REAL250004805723	0	28	-1.0	-59.28	282.01	3.63	-55.65
C=CCS(=O)(=O)[N-]C(=O)CC1=CN2CCCCC2=N1	REAL250004805724	0	35	-1.0	-61.68	304.15	2.91	-58.77
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(SC)=N1	REAL250004805725	0	28	-1.0	-52.71	278.10	1.29	-51.42
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O	REAL250004805726	0	34	-1.0	-57.62	297.26	-0.62	-58.24
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(Cl)C=C1	REAL250004805727	0	31	-1.0	-46.67	294.81	3.65	-43.02
C=CCS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004805728	0	35	-1.0	-51.21	297.48	3.67	-47.54
C=CCS(=O)(=O)[N-]C(=O)CC(OC)C(F)(F)F	REAL250004805729	0	28	-1.0	-43.90	269.14	0.46	-43.44
C=CCS(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004805730	0	32	-1.0	-47.89	294.19	2.75	-45.14
C=CCS(=O)(=O)[N-]C(=O)CC1C2CC3CC(C2)CC1C3	REAL250004805731	0	42	-1.0	-50.80	314.94	4.34	-46.46
C=CCS(=O)(=O)[N-]C(=O)C12CC3CC(C(=O)N1)C2C3	REAL250004805732	0	34	-1.0	-48.79	288.44	-0.52	-49.31
C=CCS(=O)(=O)[N-]C(=O)CN1C=NC(C(N)=O)=N1	REAL250004805733	0	28	-1.0	-60.41	273.99	-2.55	-62.96
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CC=NC=C1	REAL250004805734	0	35	-1.0	-48.97	309.31	1.05	-47.92
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004805735	0	32	-1.0	-53.81	294.18	-0.35	-54.16
C=CCS(=O)(=O)[N-]C(=O)CC12CCCCC1C2(F)F	REAL250004805736	0	35	-1.0	-43.85	298.75	3.36	-40.49
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004805737	0	41	-1.0	-48.93	330.94	4.76	-44.17
C=CCS(=O)(=O)[N-]C(=O)C1=C2C(Cl)=CC=CN2N=C1	REAL250004805738	0	28	-1.0	-57.42	275.65	2.10	-55.32
C=CCS(=O)(=O)[N-]C(=O)C(CCC(C)C)NC(C)=O	REAL250004805739	0	40	-1.0	-59.12	334.43	2.00	-57.12
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(OC)=C1	REAL250004805740	0	30	-1.0	-46.94	288.40	1.73	-45.21
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2C=N1	REAL250004805741	0	31	-1.0	-68.01	286.74	3.78	-64.23
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=NC=C12	REAL250004805742	0	30	-1.0	-49.27	280.92	2.46	-46.81
C=CCS(=O)(=O)[N-]C(=O)CC1(C#N)CCCCC1	REAL250004805743	0	35	-1.0	-53.66	293.84	2.51	-51.15
C=CCS(=O)(=O)[N-]C(=O)C1=CN=NN1C1=CC=CC=C1	REAL250004805744	0	31	-1.0	-48.30	288.51	2.46	-45.84
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)CC(F)(F)F	REAL250004805745	0	30	-1.0	-43.28	269.32	1.69	-41.59
C=CCS(=O)(=O)[N-]C(=O)C1COCC1C1=CC=CC=C1	REAL250004805746	0	36	-1.0	-52.43	311.98	2.41	-50.02
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004805747	0	32	-1.0	-49.97	286.01	2.27	-47.70
C=CCS(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004805748	0	33	-1.0	-47.32	282.70	1.11	-46.21
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004805749	0	28	-1.0	-57.05	271.80	-0.32	-57.37
C=CCS(=O)(=O)[N-]C(=O)C(CC(=C)C)NC(C)=O	REAL250004805750	0	35	-1.0	-58.34	304.86	1.06	-57.28
C=CCS(=O)(=O)[N-]C(=O)C1(OC)CCC(F)(F)CC1	REAL250004805751	0	35	-1.0	-46.93	298.82	1.31	-45.62
C=CCS(=O)(=O)[N-]C(=O)C1=CC(CCCCC)=NN1	REAL250004805752	0	37	-1.0	-46.75	327.78	1.99	-44.76
C=CCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CC(C)=N1	REAL250004805753	0	29	-1.0	-51.55	284.76	1.41	-50.14
C=CCS(=O)(=O)[N-]C(=O)C1CC(C)(C)CC(C)(C)C1	REAL250004805754	0	43	-1.0	-50.41	334.17	4.03	-46.38
C=CCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004805755	0	32	-1.0	-53.79	292.67	2.17	-51.62
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004805756	0	33	-1.0	-54.20	286.88	2.10	-52.10
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004805757	0	29	-1.0	-44.60	273.41	2.45	-42.15
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(=O)OC)=C1	REAL250004805758	0	31	-1.0	-47.98	296.01	1.49	-46.49
C=CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004805759	0	29	-1.0	-49.22	270.64	1.94	-47.28
C=CCS(=O)(=O)[N-]C(=O)C1=COC(C2=CC=CN=C2)=N1	REAL250004805760	0	30	-1.0	-54.13	292.20	-1.49	-55.62
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004805761	0	25	-1.0	-50.95	248.90	0.61	-50.34
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2=NOC=C2)OC=N1	REAL250004805762	0	27	-1.0	-65.07	266.44	-2.04	-67.11
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004805763	0	34	-1.0	-53.97	295.61	3.69	-50.28
C=CCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC(C)=N1	REAL250004805764	0	34	-1.0	-48.13	300.05	1.61	-46.52
C=CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004805765	0	33	-1.0	-50.52	298.88	2.41	-48.11
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004805766	0	28	-1.0	-52.69	266.75	2.84	-49.85
C=CCS(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004805767	0	33	-1.0	-50.24	281.77	0.01	-50.23
C=CCS(=O)(=O)[N-]C(=O)CC1=NN(C(C)(C)C)N=N1	REAL250004805768	0	35	-1.0	-55.35	314.52	0.19	-55.16
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004805769	0	33	-1.0	-54.12	292.50	2.11	-52.01
C=CCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004805770	0	28	-1.0	-48.72	266.30	2.10	-46.62
C=CCS(=O)(=O)[N-]C(=O)CCOCCCOC	REAL250004805771	0	35	-1.0	-46.53	311.84	-0.47	-47.00
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(OC)C=C1	REAL250004805772	0	36	-1.0	-51.18	318.57	3.27	-47.91
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(COC)=C1	REAL250004805773	0	31	-1.0	-50.94	288.86	-0.07	-51.01
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004805774	0	29	-1.0	-56.26	266.57	1.42	-54.84
C=CCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCCCC1	REAL250004805775	0	34	-1.0	-46.07	291.06	2.94	-43.13
C=CCS(=O)(=O)[N-]C(=O)C(C)(F)CCCC	REAL250004805776	0	33	-1.0	-47.30	288.10	2.43	-44.87
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004805777	0	28	-1.0	-44.82	260.51	-0.94	-45.76
C=CCS(=O)(=O)[N-]C(=O)CCC1CC1(Cl)Cl	REAL250004805778	0	28	-1.0	-47.30	285.69	2.96	-44.34
C=CCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004805779	0	33	-1.0	-59.99	286.87	3.15	-56.84
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004805780	0	32	-1.0	-52.51	287.97	4.12	-48.39
C=CCS(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004805781	0	35	-1.0	-52.23	289.94	2.62	-49.61
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1C	REAL250004805782	0	35	-1.0	-51.24	306.89	4.49	-46.75
C=CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004805783	0	33	-1.0	-53.13	293.54	3.02	-50.11
C=CCS(=O)(=O)[N-]C(=O)C(OC)C1CCCCC1	REAL250004805784	0	38	-1.0	-52.39	308.96	3.23	-49.16
C=CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004805785	0	31	-1.0	-47.93	281.29	2.09	-45.84
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)CC2=C1	REAL250004805786	0	33	-1.0	-52.25	295.64	2.62	-49.63
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004805787	0	38	-1.0	-49.88	307.54	3.82	-46.06
C=CCS(=O)(=O)[N-]C(=O)C1=CC(COC)=CS1	REAL250004805788	0	29	-1.0	-53.01	285.25	0.67	-52.34
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004805789	0	35	-1.0	-49.03	291.16	1.22	-47.81
C=CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004805790	0	29	-1.0	-53.46	268.71	-0.49	-53.95
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004805791	0	28	-1.0	-52.89	267.96	-0.25	-53.14
C=CCS(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004805792	0	32	-1.0	-50.77	279.90	2.90	-47.87
C=CCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004805793	0	28	-1.0	-46.36	263.57	1.79	-44.57
C=CCS(=O)(=O)[N-]C(=O)C1(CC)CCC(F)(F)CC1	REAL250004805794	0	37	-1.0	-44.12	299.77	3.80	-40.32
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)C=NN1C	REAL250004805795	0	28	-1.0	-47.17	273.95	1.19	-45.98
C=CCS(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004805796	0	35	-1.0	-49.40	292.48	3.04	-46.36
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004805797	0	35	-1.0	-48.82	302.51	1.47	-47.35
C=CCS(=O)(=O)[N-]C(=O)C1CCN(C(=O)OC)CC1	REAL250004805798	0	36	-1.0	-50.78	311.17	0.83	-49.95
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1Cl	REAL250004805799	0	30	-1.0	-50.43	290.22	1.93	-48.50
C=CCS(=O)(=O)[N-]C(=O)C1(COC)CCCCC1	REAL250004805800	0	38	-1.0	-51.83	307.17	2.06	-49.77
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCCN12	REAL250004805801	0	35	-1.0	-53.50	293.78	2.76	-50.74
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CSC=C2S1	REAL250004805802	0	25	-1.0	-53.72	267.88	2.30	-51.42
C=CCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1C	REAL250004805803	0	37	-1.0	-48.99	314.97	4.34	-44.65
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C(F)F)O1	REAL250004805804	0	28	-1.0	-48.08	274.14	1.68	-46.40
C=CCS(=O)(=O)[N-]C(=O)CC1=COC2=CC=C(C)C=C12	REAL250004805805	0	34	-1.0	-53.32	310.47	3.63	-49.69
C=CCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=C(F)C=C1	REAL250004805806	0	32	-1.0	-49.72	299.68	2.74	-46.98
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004805807	0	30	-1.0	-52.25	271.96	-0.06	-52.31
C=CCS(=O)(=O)[N-]C(=O)CC1(C#N)CCOCC1	REAL250004805808	0	33	-1.0	-50.95	285.40	0.19	-50.76
C=CCS(=O)(=O)[N-]C(=O)C1CC2=C(Cl)C=CC=C21	REAL250004805809	0	29	-1.0	-48.70	283.14	3.66	-45.04
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004805810	0	31	-1.0	-47.13	279.97	2.06	-45.07
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2CC1	REAL250004805811	0	38	-1.0	-50.03	315.26	4.84	-45.19
C=CCS(=O)(=O)[N-]C(=O)CC(C1CCC1)C1CCC1	REAL250004805812	0	41	-1.0	-49.34	325.92	4.71	-44.63
C=CCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=C(C)C=C1	REAL250004805813	0	38	-1.0	-53.39	337.03	4.30	-49.09
C=CCS(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004805814	0	38	-1.0	-50.98	297.47	3.87	-47.11
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004805815	0	26	-1.0	-45.64	255.54	0.13	-45.51
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004805816	0	38	-1.0	-48.89	314.00	4.22	-44.67
C=CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=N1	REAL250004805817	0	26	-1.0	-51.54	264.29	1.16	-50.38
C=CCS(=O)(=O)[N-]C(=O)C(C)CCCCCCCC	REAL250004805818	0	45	-1.0	-48.69	368.79	5.59	-43.10
C=CCS(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004805819	0	33	-1.0	-50.69	287.66	4.31	-46.38
C=CCS(=O)(=O)[N-]C(=O)C1COC2=CC(F)=CC=C2C1	REAL250004805820	0	33	-1.0	-43.92	298.44	2.51	-41.41
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(SC)O1	REAL250004805821	0	29	-1.0	-50.83	282.42	1.75	-49.08
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004805822	0	26	-1.0	-50.94	261.34	2.19	-48.75
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[C@H]1C(F)(F)F	REAL250004805823	0	34	-1.0	-49.69	298.02	2.78	-46.91
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004805824	0	34	-1.0	-54.26	298.96	3.93	-50.33
C=CCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1C	REAL250004805825	0	38	-1.0	-54.27	331.79	4.32	-49.95
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(C(F)(F)F)=C1	REAL250004805826	0	25	-1.0	-47.77	270.49	2.08	-45.69
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2=CC=CC=C2)C1	REAL250004805827	0	38	-1.0	-50.08	320.86	4.93	-45.15
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CCCOC)N=C1	REAL250004805828	0	35	-1.0	-53.03	319.87	0.42	-52.61
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004805829	0	29	-1.0	-51.71	272.82	1.25	-50.46
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004805830	0	33	-1.0	-46.74	291.30	2.06	-44.68
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004805831	0	27	-1.0	-51.35	266.65	1.53	-49.82
C=CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1C	REAL250004805832	0	35	-1.0	-53.76	311.80	3.57	-50.19
C=CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC(C)=C1	REAL250004805833	0	35	-1.0	-52.63	317.04	3.55	-49.08
C=CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004805834	0	27	-1.0	-58.14	269.18	1.46	-56.68
C=CCS(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004805835	0	28	-1.0	-56.46	275.97	0.88	-55.58
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(=O)NC=C21	REAL250004805836	0	31	-1.0	-48.30	285.06	1.79	-46.51
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN2C=CN=C12	REAL250004805837	0	31	-1.0	-62.21	286.59	3.47	-58.74
C=CCS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004805838	0	35	-1.0	-49.98	294.72	3.46	-46.52
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCC	REAL250004805839	0	31	-1.0	-48.45	281.01	1.79	-46.66
C=CCS(=O)(=O)[N-]C(=O)COCC1=CC=C(C)C=C1	REAL250004805840	0	35	-1.0	-52.50	317.04	3.56	-48.94
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=CC=C1F	REAL250004805841	0	28	-1.0	-55.17	275.46	2.94	-52.23
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1C	REAL250004805842	0	32	-1.0	-53.37	282.79	2.03	-51.34
C=CCS(=O)(=O)[N-]C(=O)C1=CC(CC)=CNC1=O	REAL250004805843	0	31	-1.0	-66.91	284.37	0.69	-66.22
C=CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004805844	0	25	-1.0	-46.63	252.73	0.67	-45.96
C=CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004805845	0	34	-1.0	-50.40	303.97	3.93	-46.47
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2CCCC2)=C1	REAL250004805846	0	37	-1.0	-54.73	316.60	2.53	-52.20
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C=CC(=O)OC)O1	REAL250004805847	0	32	-1.0	-50.75	311.71	2.12	-48.63
C=CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1CC	REAL250004805848	0	28	-1.0	-46.97	274.54	1.53	-45.44
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C(=O)OC)O1	REAL250004805849	0	31	-1.0	-48.06	296.00	1.32	-46.74
C=CCS(=O)(=O)[N-]C(=O)CN1C=C(C(=O)OC)C=N1	REAL250004805850	0	31	-1.0	-52.40	298.14	0.73	-51.67
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1=CC=CO1	REAL250004805851	0	32	-1.0	-60.17	301.79	2.35	-57.82
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(N)=O)O1	REAL250004805852	0	30	-1.0	-49.08	293.64	-1.78	-50.86
C=CCS(=O)(=O)[N-]C(=O)C(CCCC)C(C)C	REAL250004805853	0	39	-1.0	-48.40	314.35	4.08	-44.32
C=CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004805854	0	35	-1.0	-49.20	294.69	3.47	-45.73
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=CC(F)=CC=C21	REAL250004805855	0	32	-1.0	-47.62	287.14	4.00	-43.62
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C)C(C)=C1	REAL250004805856	0	38	-1.0	-51.74	327.48	5.17	-46.57
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CCOCC)N=C1	REAL250004805857	0	35	-1.0	-50.01	320.23	0.60	-49.41
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)SC=C1	REAL250004805858	0	25	-1.0	-52.52	263.45	2.00	-50.52
C=CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1Cl	REAL250004805859	0	25	-1.0	-49.53	276.44	0.43	-49.10
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004805860	0	25	-1.0	-57.66	257.75	0.18	-57.48
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(OCC)=C1	REAL250004805861	0	36	-1.0	-52.64	322.41	3.34	-49.30
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(OC)C=C1	REAL250004805862	0	33	-1.0	-51.63	300.50	2.43	-49.20
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(Cl)=C1	REAL250004805863	0	28	-1.0	-45.03	283.75	3.16	-41.87
C=CCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004805864	0	22	-1.0	-50.95	243.68	1.44	-49.51
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1(C)C	REAL250004805865	0	38	-1.0	-52.56	320.13	4.90	-47.66
C=CCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CS1	REAL250004805866	0	29	-1.0	-48.47	279.69	2.92	-45.55
C=CCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004805867	0	30	-1.0	-53.70	279.34	-0.12	-53.82
C=CCS(=O)(=O)[N-]C(=O)CCCOCCOCC	REAL250004805868	0	38	-1.0	-52.56	333.65	0.65	-51.91
C=CCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CC(OC)=C1	REAL250004805869	0	36	-1.0	-53.76	322.81	1.96	-51.80
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(SC)=C1	REAL250004805870	0	29	-1.0	-50.12	285.53	1.93	-48.19
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(NC(C)=O)=C1	REAL250004805871	0	31	-1.0	-53.40	291.51	0.58	-52.82
C=CCS(=O)(=O)[N-]C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004805872	0	28	-1.0	-54.39	270.86	2.41	-51.98
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC(OC)=NO1	REAL250004805873	0	31	-1.0	-45.21	290.48	-1.02	-46.23
C=CCS(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004805874	0	31	-1.0	-50.00	288.24	2.28	-47.72
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004805875	0	27	-1.0	-49.14	270.71	1.49	-47.65
C=CCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004805876	0	22	-1.0	-51.53	243.66	1.38	-50.15
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004805877	0	36	-1.0	-51.86	306.26	1.89	-49.97
C=CCS(=O)(=O)[N-]C(=O)CC(CC)C(C)(C)C	REAL250004805878	0	39	-1.0	-47.63	303.01	2.94	-44.69
C=CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1CC	REAL250004805879	0	31	-1.0	-48.61	279.14	3.38	-45.23
C=CCS(=O)(=O)[N-]C(=O)C1=C(COC)SC=C1	REAL250004805880	0	29	-1.0	-53.57	280.56	0.67	-52.90
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004805881	0	32	-1.0	-56.88	292.46	3.77	-53.11
C=CCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CCC1	REAL250004805882	0	39	-1.0	-49.48	311.42	2.84	-46.64
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=NN1C	REAL250004805883	0	31	-1.0	-48.17	294.56	0.72	-47.45
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)OC)O1	REAL250004805884	0	35	-1.0	-56.03	313.61	1.98	-54.05
C=CCS(=O)(=O)[N-]C(=O)C1=CN2CCC(C)CC2=N1	REAL250004805885	0	35	-1.0	-60.22	305.16	2.63	-57.59
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)S1	REAL250004805886	0	26	-1.0	-48.49	278.35	2.82	-45.67
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C2CCOCC2)C=C1	REAL250004805887	0	36	-1.0	-57.32	315.04	0.51	-56.81
C=CCS(=O)(=O)[N-]C(=O)C1CNC(=O)C2=CC=CC=C21	REAL250004805888	0	33	-1.0	-53.86	297.68	0.29	-53.57
C=CCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004805889	0	34	-1.0	-46.08	292.12	2.98	-43.10
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C)=C1	REAL250004805890	0	35	-1.0	-51.50	310.48	4.63	-46.87
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004805891	0	25	-1.0	-50.42	255.81	1.01	-49.41
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004805892	0	24	-1.0	-49.48	243.63	-2.54	-52.02
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CN=C(C)S1	REAL250004805893	0	28	-1.0	-50.79	278.36	1.08	-49.71
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004805894	0	27	-1.0	-52.37	259.97	1.07	-51.30
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004805895	0	31	-1.0	-48.33	292.96	-2.34	-50.67
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=CN=CC=C21	REAL250004805896	0	33	-1.0	-52.29	298.96	2.97	-49.32
C=CCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004805897	0	30	-1.0	-59.28	275.28	-0.34	-59.62
C=CCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004805898	0	34	-1.0	-45.54	288.70	-0.05	-45.59
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)NC(C2CC2)=C1	REAL250004805899	0	37	-1.0	-58.36	325.70	4.04	-54.32
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(C)(C)C)=N1	REAL250004805900	0	37	-1.0	-51.77	320.82	2.17	-49.60
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004805901	0	29	-1.0	-49.30	273.52	2.23	-47.07
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004805902	0	30	-1.0	-66.08	275.21	-2.27	-68.35
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C(F)(F)F	REAL250004805903	0	32	-1.0	-49.09	289.10	2.70	-46.39
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1F	REAL250004805904	0	28	-1.0	-56.15	269.89	2.79	-53.36
C=CCS(=O)(=O)[N-]C(=O)[C@@H](CC(C)C)NC(C)=O	REAL250004805905	0	37	-1.0	-46.04	315.22	0.71	-45.33
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)C=CC2=N1	REAL250004805906	0	31	-1.0	-60.39	288.89	2.99	-57.40
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2CCCC2)=N1	REAL250004805907	0	35	-1.0	-51.45	308.54	-0.08	-51.53
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004805908	0	27	-1.0	-55.13	271.86	1.48	-53.65
C=CCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004805909	0	28	-1.0	-60.75	264.44	2.35	-58.40
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CCC1	REAL250004805910	0	35	-1.0	-49.30	307.68	3.09	-46.21
C=CCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004805911	0	30	-1.0	-47.76	276.61	1.27	-46.49
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004805912	0	28	-1.0	-51.64	268.68	2.37	-49.27
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1F	REAL250004805913	0	28	-1.0	-56.93	273.57	2.91	-54.02
C=CCS(=O)(=O)[N-]C(=O)C1CC1(C)Br	REAL250004805914	0	25	-1.0	-48.45	249.40	1.62	-46.83
C=CCS(=O)(=O)[N-]C(=O)CCC1=NN=C(C(F)F)O1	REAL250004805915	0	29	-1.0	-47.43	287.73	-3.40	-50.83
C=CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004805916	0	28	-1.0	-53.41	257.10	1.91	-51.50
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCCO1	REAL250004805917	0	38	-1.0	-47.26	306.38	1.81	-45.45
C=CCS(=O)(=O)[N-]C(=O)C(C)=CC1CCC(C)CC1	REAL250004805918	0	41	-1.0	-51.17	328.36	4.73	-46.44
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=CC=C21	REAL250004805919	0	31	-1.0	-61.79	288.50	1.86	-59.93
C=CCS(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004805920	0	35	-1.0	-51.23	290.55	1.64	-49.59
C=CCS(=O)(=O)[N-]C(=O)CN1CC(=O)N(C)C1=O	REAL250004805921	0	30	-1.0	-52.41	283.93	-0.44	-52.85
C=CCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004805922	0	33	-1.0	-50.03	278.17	0.72	-49.31
C=CCS(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004805923	0	26	-1.0	-52.20	265.97	1.14	-51.06
C=CCS(=O)(=O)[N-]C(=O)C1CCC1C1=CC=C(F)C=C1	REAL250004805924	0	35	-1.0	-48.98	303.87	4.14	-44.84
C=CCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004805925	0	25	-1.0	-52.69	256.56	1.04	-51.65
C=CCS(=O)(=O)[N-]C(=O)CCCCCCSC	REAL250004805926	0	37	-1.0	-48.37	331.87	3.97	-44.40
C=CCS(=O)(=O)[N-]C(=O)C=CSC1=CC=CC=C1	REAL250004805927	0	30	-1.0	-51.30	296.61	3.67	-47.63
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004805928	0	32	-1.0	-65.38	278.74	1.35	-64.03
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004805929	0	29	-1.0	-49.52	279.82	2.92	-46.60
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(OCC)=C1	REAL250004805930	0	38	-1.0	-49.83	333.91	3.63	-46.20
C=CCS(=O)(=O)[N-]C(=O)CC1=C2CCCCN2N=C1	REAL250004805931	0	35	-1.0	-53.15	304.89	2.00	-51.15
C=CCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004805932	0	29	-1.0	-47.30	259.36	-0.25	-47.55
C=CCS(=O)(=O)[N-]C(=O)C1(C)COC2=CC=CC=C2O1	REAL250004805933	0	34	-1.0	-54.00	302.85	1.90	-52.10
C=CCS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004805934	0	35	-1.0	-52.59	282.13	2.77	-49.82
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1C	REAL250004805935	0	31	-1.0	-49.12	278.22	0.19	-48.93
C=CCS(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004805936	0	33	-1.0	-55.80	295.84	3.23	-52.57
C=CCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCNC1=O	REAL250004805937	0	38	-1.0	-57.51	312.91	-0.45	-57.96
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC(C)=C(C)C=C1C	REAL250004805938	0	38	-1.0	-52.40	326.96	4.84	-47.56
C=CCS(=O)(=O)[N-]C(=O)C1(C)CCC(F)(F)CC1	REAL250004805939	0	34	-1.0	-45.07	287.79	2.60	-42.47
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[C@@H]1C(F)(F)F	REAL250004805940	0	34	-1.0	-47.97	287.98	2.69	-45.28
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C2NC=CC2=C1	REAL250004805941	0	33	-1.0	-55.37	302.41	3.16	-52.21
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC(C(=O)OC)=CO1	REAL250004805942	0	32	-1.0	-53.22	310.49	2.00	-51.22
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CCCC2)N=C1	REAL250004805943	0	38	-1.0	-51.35	329.82	3.26	-48.09
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=C1	REAL250004805944	0	32	-1.0	-49.95	298.38	-0.36	-50.31
C=CCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC(C)=C1	REAL250004805945	0	38	-1.0	-53.61	337.26	4.25	-49.36
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)C1(C)C	REAL250004805946	0	38	-1.0	-50.34	322.40	4.82	-45.52
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(OC)=C1C	REAL250004805947	0	35	-1.0	-53.81	304.16	2.68	-51.13
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCOC)N=C1	REAL250004805948	0	35	-1.0	-49.97	314.20	0.08	-49.89
C=CCS(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004805949	0	35	-1.0	-49.22	308.88	4.49	-44.73
C=CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004805950	0	28	-1.0	-61.82	262.12	0.52	-61.30
C=CCS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004805951	0	33	-1.0	-49.65	264.75	2.52	-47.13
C=CCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(Cl)C=C21	REAL250004805952	0	29	-1.0	-48.35	283.15	3.66	-44.69
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C	REAL250004805953	0	31	-1.0	-53.03	282.83	1.15	-51.88
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004805954	0	28	-1.0	-46.06	276.97	1.12	-44.94
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004805955	0	27	-1.0	-53.13	267.97	1.14	-51.99
C=CCS(=O)(=O)[N-]C(=O)C(OCC)C1CCOC1	REAL250004805956	0	36	-1.0	-49.99	308.38	1.10	-48.89
C=CCS(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004805957	0	39	-1.0	-44.90	293.58	2.68	-42.22
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC(OC)=C1	REAL250004805958	0	38	-1.0	-55.18	323.26	2.82	-52.36
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)(C)C)C=C1	REAL250004805959	0	40	-1.0	-52.84	335.30	5.05	-47.79
C=CCS(=O)(=O)[N-]C(=O)CC1CCOCC1OCC	REAL250004805960	0	39	-1.0	-48.42	324.45	0.84	-47.58
C=CCS(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004805961	0	35	-1.0	-50.30	317.22	4.80	-45.50
C=CCS(=O)(=O)[N-]C(=O)C=CCOC1CCOCC1	REAL250004805962	0	37	-1.0	-52.35	323.03	0.53	-51.82
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)N=C1	REAL250004805963	0	28	-1.0	-48.56	282.83	1.78	-46.78
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)OC)O1	REAL250004805964	0	32	-1.0	-49.18	311.98	2.18	-47.00
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(C#N)C=C1	REAL250004805965	0	35	-1.0	-47.16	314.54	3.90	-43.26
C=CCS(=O)(=O)[N-]C(=O)CN1N=C(C)C=C1C(F)F	REAL250004805966	0	31	-1.0	-56.39	297.13	1.31	-55.08
C=CCS(=O)(=O)[N-]C(=O)C1(CC)CCNC1=O	REAL250004805967	0	32	-1.0	-49.16	272.12	-0.98	-50.14
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)OCC)C1	REAL250004805968	0	37	-1.0	-55.47	320.72	3.06	-52.41
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C(=O)OC)=C1	REAL250004805969	0	34	-1.0	-51.70	309.54	3.21	-48.49
C=CCS(=O)(=O)[N-]C(=O)CC1=CN2C=C(F)C=CC2=N1	REAL250004805970	0	31	-1.0	-57.61	293.67	3.27	-54.34
C=CCS(=O)(=O)[N-]C(=O)C1=NC=C(OC)C=C1F	REAL250004805971	0	28	-1.0	-56.05	268.68	-0.54	-56.59
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN(C(C)(C)C)C1=O	REAL250004805972	0	37	-1.0	-67.62	312.91	2.96	-64.66
C=CCS(=O)(=O)[N-]C(=O)CC1=CN2C(C)=CSC2=N1	REAL250004805973	0	31	-1.0	-62.40	299.02	2.97	-59.43
C=CCS(=O)(=O)[N-]C(=O)C(C)CN1C=CC(C)=N1	REAL250004805974	0	34	-1.0	-48.35	304.89	1.95	-46.40
C=CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=NC=C2C=C1	REAL250004805975	0	33	-1.0	-49.84	302.16	3.08	-46.76
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004805976	0	32	-1.0	-68.15	289.55	2.56	-65.59
C=CCS(=O)(=O)[N-]C(=O)CN1CCCCC(=O)C1=O	REAL250004805977	0	34	-1.0	-51.95	298.13	0.75	-51.20
C=CCS(=O)(=O)[N-]C(=O)C1CC2CCCCC(C1)C2=O	REAL250004805978	0	40	-1.0	-43.97	313.12	3.39	-40.58
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004805979	0	27	-1.0	-55.60	259.77	0.82	-54.78
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004805980	0	27	-1.0	-43.76	256.41	0.80	-42.96
C=CCS(=O)(=O)[N-]C(=O)C1CC12CC(OCC)C2	REAL250004805981	0	36	-1.0	-51.21	314.21	2.28	-48.93
C=CCS(=O)(=O)[N-]C(=O)CC[C@H]1CC[C@@H](C(N)=O)O1	REAL250004805982	0	36	-1.0	-61.23	317.07	-1.42	-62.65
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004805983	0	25	-1.0	-49.51	255.76	-0.15	-49.66
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=NC=N1	REAL250004805984	0	26	-1.0	-44.56	269.58	0.94	-43.62
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CCC)S1	REAL250004805985	0	31	-1.0	-51.52	294.78	3.31	-48.21
C=CCS(=O)(=O)[N-]C(=O)CCCCCOCC	REAL250004805986	0	37	-1.0	-49.48	321.16	1.98	-47.50
C=CCS(=O)(=O)[N-]C(=O)CCCOC1CCOCC1	REAL250004805987	0	39	-1.0	-50.59	331.26	0.70	-49.89
C=CCS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004805988	0	32	-1.0	-56.43	281.18	1.93	-54.50
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C1CC1	REAL250004805989	0	35	-1.0	-54.89	314.35	2.72	-52.17
C=CCS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC(C)(C)C	REAL250004805990	0	37	-1.0	-52.52	323.49	2.16	-50.36
C=CCS(=O)(=O)[N-]C(=O)C(C)CCC1=CC=C(F)C=C1	REAL250004805991	0	37	-1.0	-49.22	327.63	4.77	-44.45
C=CCS(=O)(=O)[N-]C(=O)CC(C)(C)C1=CC=C(F)C=C1	REAL250004805992	0	37	-1.0	-44.37	312.95	4.14	-40.23
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)C(F)=C1	REAL250004805993	0	32	-1.0	-49.48	297.52	1.97	-47.51
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CC=C2)=C1	REAL250004805994	0	32	-1.0	-49.43	297.14	4.11	-45.32
C=CCS(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004805995	0	36	-1.0	-47.49	286.50	1.50	-45.99
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004805996	0	27	-1.0	-46.54	260.30	3.14	-43.40
C=CCS(=O)(=O)[N-]C(=O)C(OCC)C1CCOCC1	REAL250004805997	0	39	-1.0	-53.76	321.65	1.77	-51.99
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004805998	0	30	-1.0	-59.17	279.87	2.40	-56.77
C=CCS(=O)(=O)[N-]C(=O)C(OCC)C1CCCC1	REAL250004805999	0	38	-1.0	-51.33	318.47	3.61	-47.72
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CC(C)(C)OC2=C1	REAL250004806000	0	36	-1.0	-56.56	316.17	3.26	-53.30
C=CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCCC1	REAL250004806001	0	34	-1.0	-48.85	299.78	2.51	-46.34
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1	REAL250004806002	0	31	-1.0	-52.19	280.52	1.03	-51.16
C=CCS(=O)(=O)[N-]C(=O)C1=NC(C(C)(C)C)=CS1	REAL250004806003	0	33	-1.0	-54.89	305.71	1.59	-53.30
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004806004	0	32	-1.0	-51.26	295.99	2.15	-49.11
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC#N)N=C1	REAL250004806005	0	32	-1.0	-51.97	301.38	1.52	-50.45
C=CCS(=O)(=O)[N-]C(=O)CC1NC(=O)C2=CC=CC=C21	REAL250004806006	0	33	-1.0	-51.55	300.82	0.36	-51.19
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004806007	0	28	-1.0	-54.56	264.75	0.15	-54.41
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=N1	REAL250004806008	0	33	-1.0	-54.77	297.53	2.39	-52.38
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004806009	0	33	-1.0	-54.97	276.83	1.59	-53.38
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(CC2CC2)S1	REAL250004806010	0	31	-1.0	-49.59	299.92	2.13	-47.46
C=CCS(=O)(=O)[N-]C(=O)C1=NC=CN=C1SC	REAL250004806011	0	27	-1.0	-54.37	267.86	-0.55	-54.92
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004806012	0	28	-1.0	-52.02	269.14	-0.53	-52.55
C=CCS(=O)(=O)[N-]C(=O)CCCC(=O)C1=CC=CC=C1	REAL250004806013	0	36	-1.0	-58.21	324.28	4.01	-54.20
C=CCS(=O)(=O)[N-]C(=O)CN(C(C)=O)C1=CC=CC=C1	REAL250004806014	0	35	-1.0	-49.43	306.86	2.52	-46.91
C=CCS(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004806015	0	32	-1.0	-63.79	280.52	1.46	-62.33
C=CCS(=O)(=O)[N-]C(=O)C1(C)CCCC1CC	REAL250004806016	0	37	-1.0	-51.69	297.46	3.16	-48.53
C=CCS(=O)(=O)[N-]C(=O)[C@@]1(C2=CC=CC=C2)C[C@H](F)C1	REAL250004806017	0	35	-1.0	-46.75	305.15	4.79	-41.96
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(C2=NC=CN2)=N1	REAL250004806018	0	28	-1.0	-62.15	286.30	-0.60	-62.75
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004806019	0	28	-1.0	-56.51	271.67	1.08	-55.43
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)S1	REAL250004806020	0	31	-1.0	-49.57	291.65	3.07	-46.50
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004806021	0	27	-1.0	-51.57	261.01	1.07	-50.50
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(CC)N=C1	REAL250004806022	0	35	-1.0	-52.54	308.75	2.43	-50.11
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004806023	0	29	-1.0	-54.58	276.60	3.16	-51.42
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCOC2=C1	REAL250004806024	0	32	-1.0	-50.92	297.12	1.79	-49.13
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004806025	0	29	-1.0	-48.75	277.48	3.18	-45.57
C=CCS(=O)(=O)[N-]C(=O)CN1C=CC(C(=O)OC)=N1	REAL250004806026	0	31	-1.0	-55.18	297.41	0.71	-54.47
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)N=C1C	REAL250004806027	0	35	-1.0	-45.29	308.47	1.78	-43.51
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004806028	0	28	-1.0	-53.71	263.85	2.09	-51.62
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=NN=CN2CC1	REAL250004806029	0	34	-1.0	-53.37	292.29	3.51	-49.86
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)N=CNC2=C1	REAL250004806030	0	30	-1.0	-56.05	284.53	0.31	-55.74
C=CCS(=O)(=O)[N-]C(=O)C1(C)OCCC2=CC=CC=C21	REAL250004806031	0	36	-1.0	-52.13	306.91	2.42	-49.71
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1NC(=O)CO2	REAL250004806032	0	31	-1.0	-55.20	284.56	-0.40	-55.60
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)N=CO1	REAL250004806033	0	24	-1.0	-48.89	251.77	-2.36	-51.25
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC(C)=NO2)CC1	REAL250004806034	0	31	-1.0	-47.06	284.89	2.57	-44.49
C=CCS(=O)(=O)[N-]C(=O)C1CCN(C)C2=CC=CC=C21	REAL250004806035	0	37	-1.0	-51.90	306.90	2.85	-49.05
C=CCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004806036	0	27	-1.0	-58.97	259.89	0.41	-58.56
C=CCS(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004806037	0	34	-1.0	-52.23	292.73	-0.99	-53.22
C=CCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004806038	0	38	0.0	-57.77	295.79	2.50	-55.27
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCN(C)C2=C1	REAL250004806039	0	35	-1.0	-53.60	303.85	0.61	-52.99
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004806040	0	25	-1.0	-57.14	257.72	1.83	-55.31
C=CCS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CO1	REAL250004806041	0	38	-1.0	-51.87	312.05	2.57	-49.30
C=CCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004806042	0	33	-1.0	-46.04	278.90	2.13	-43.91
C=CCS(=O)(=O)[N-]C(=O)CN1CCCCS1(=O)=O	REAL250004806043	0	33	-1.0	-64.18	298.70	-1.69	-65.87
C=CCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1C	REAL250004806044	0	33	-1.0	-56.93	296.80	2.90	-54.03
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C=C1	REAL250004806045	0	32	-1.0	-57.81	284.75	2.86	-54.95
C=CCS(=O)(=O)[N-]C(=O)C1CCOC2=C(F)C=CC=C21	REAL250004806046	0	33	-1.0	-48.32	292.50	2.99	-45.33
C=CCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004806047	0	30	-1.0	-60.72	284.74	1.40	-59.32
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C(C)C	REAL250004806048	0	35	-1.0	-49.41	299.46	1.55	-47.86
C=CCS(=O)(=O)[N-]C(=O)C(CC)CC1=CC=CC(C)=C1	REAL250004806049	0	40	-1.0	-52.80	339.18	5.12	-47.68
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(C)(C)C)=C1	REAL250004806050	0	38	-1.0	-56.33	319.14	3.15	-53.18
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C=CC([N+](=O)[O-])=C1C	REAL250004806051	0	33	-1.0	-49.95	304.59	3.49	-46.46
C=CCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004806052	0	28	-1.0	-50.67	257.87	1.58	-49.09
C=CCS(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004806053	0	35	-1.0	-49.10	295.85	1.65	-47.45
C=CCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@]1(OC)OCC2	REAL250004806054	0	37	-1.0	-53.40	302.72	1.65	-51.75
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2OC1	REAL250004806055	0	34	-1.0	-51.89	305.94	3.18	-48.71
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC	REAL250004806056	0	31	-1.0	-58.42	279.01	1.42	-57.00
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004806057	0	26	-1.0	-51.03	261.18	2.08	-48.95
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=N1	REAL250004806058	0	27	-1.0	-51.39	271.35	1.48	-49.91
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=NC=CC=C12	REAL250004806059	0	33	-1.0	-51.18	298.91	2.84	-48.34
C=CCS(=O)(=O)[N-]C(=O)CC1=CC2=NC=CC=C2C=C1	REAL250004806060	0	33	-1.0	-55.04	302.26	2.97	-52.07
C=CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CC(C)(C)CC2	REAL250004806061	0	37	-1.0	-56.72	313.19	2.83	-53.89
C=CCS(=O)(=O)[N-]C(=O)CC1=CSC(C2CC2)=N1	REAL250004806062	0	31	-1.0	-52.32	297.64	1.78	-50.54
C=CCS(=O)(=O)[N-]C(=O)C1=COC(C(C)(C)C)=N1	REAL250004806063	0	33	-1.0	-53.19	299.78	-0.91	-54.10
C=CCS(=O)(=O)[N-]C(=O)CCC1CCC2=CC=CC=C21	REAL250004806064	0	38	-1.0	-50.54	324.85	5.15	-45.39
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=CC=N1	REAL250004806065	0	27	-1.0	-51.50	273.66	1.11	-50.39
C=CCS(=O)(=O)[N-]C(=O)CCC1CC(C)(C)CO1	REAL250004806066	0	38	-1.0	-49.44	319.54	1.83	-47.61
C=CCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)(F)F	REAL250004806067	0	33	-1.0	-46.13	282.67	2.20	-43.93
C=CCS(=O)(=O)[N-]C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004806068	0	38	-1.0	-51.11	322.06	3.99	-47.12
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](OC(F)F)CC1	REAL250004806069	0	35	-1.0	-49.36	304.98	1.44	-47.92
C=CCS(=O)(=O)[N-]C(=O)CCCN(C)C(=O)OCC	REAL250004806070	0	38	-1.0	-55.24	335.77	1.66	-53.58
C=CCS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)CO1	REAL250004806071	0	39	-1.0	-52.05	321.05	3.22	-48.83
C=CCS(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004806072	0	33	-1.0	-41.65	259.47	2.27	-39.38
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004806073	0	33	-1.0	-47.82	285.92	1.38	-46.44
C=CCS(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004806074	0	25	-1.0	-59.45	257.76	1.77	-57.68
C=CCS(=O)(=O)[N-]C(=O)C1=NN(CC(C)C)C=C1	REAL250004806075	0	34	-1.0	-59.56	305.23	2.07	-57.49
C=CCS(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004806076	0	37	-1.0	-48.24	325.54	4.97	-43.27
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(C(=O)OC)=N1	REAL250004806077	0	27	-1.0	-55.29	281.79	-0.37	-55.66
C=CCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004806078	0	35	-1.0	-53.45	297.89	1.72	-51.73
C=CCS(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004806079	0	32	-1.0	-50.03	277.06	0.12	-49.91
C=CCS(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004806080	0	34	-1.0	-47.97	299.52	-0.70	-48.67
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1CC	REAL250004806081	0	35	-1.0	-49.72	311.35	3.11	-46.61
C=CCS(=O)(=O)[N-]C(=O)C1=C2N=CC(C)=CN2N=C1	REAL250004806082	0	30	-1.0	-64.18	283.76	1.50	-62.68
C=CCS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004806083	0	36	-1.0	-55.47	305.16	2.61	-52.86
C=CCS(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004806084	0	36	-1.0	-49.44	300.12	1.67	-47.77
C=CCS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004806085	0	35	-1.0	-48.64	281.74	3.00	-45.64
C=CCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004806086	0	32	-1.0	-52.34	283.14	2.06	-50.28
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004806087	0	29	-1.0	-49.87	269.09	1.82	-48.05
C=CCS(=O)(=O)[N-]C(=O)C1=C([N+](=O)[O-])C=CC(C)=C1C	REAL250004806088	0	33	-1.0	-65.59	301.57	3.82	-61.77
C=CCS(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004806089	0	27	-1.0	-44.55	256.57	0.79	-43.76
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004806090	0	32	-1.0	-47.97	290.00	2.95	-45.02
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1SCC	REAL250004806091	0	35	-1.0	-53.00	320.09	4.37	-48.63
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)NCCC2	REAL250004806092	0	33	-1.0	-68.32	296.60	-0.17	-68.49
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)N=C(C)S1	REAL250004806093	0	30	-1.0	-49.63	287.40	1.11	-48.52
C=CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004806094	0	31	-1.0	-52.27	288.39	1.19	-51.08
C=CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1CC	REAL250004806095	0	29	-1.0	-50.85	280.82	3.37	-47.48
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=NNC=C2C1C	REAL250004806096	0	35	-1.0	-53.05	292.27	0.82	-52.23
C=CCS(=O)(=O)[N-]C(=O)C1(OC)CCSC1	REAL250004806097	0	30	-1.0	-44.71	269.63	0.19	-44.52
C=CCS(=O)(=O)[N-]C(=O)C1(OC)CCS(=O)(=O)C1	REAL250004806098	0	32	-1.0	-52.50	288.15	-3.56	-56.06
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004806099	0	27	-1.0	-51.13	262.34	1.00	-50.13
C=CCS(=O)(=O)[N-]C(=O)CONC(=O)OC(C)(C)C	REAL250004806100	0	36	-1.0	-55.47	320.08	-0.01	-55.48
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OCC	REAL250004806101	0	34	-1.0	-58.83	299.82	2.32	-56.51
C=CCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C)(C3)C1)C2	REAL250004806102	0	42	-1.0	-53.25	323.50	4.32	-48.93
C=CCS(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004806103	0	38	-1.0	-51.55	309.13	4.23	-47.32
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=C(OC)N2N=C1	REAL250004806104	0	32	-1.0	-60.10	294.98	0.43	-59.67
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C(=O)OC)O1	REAL250004806105	0	31	-1.0	-48.04	295.99	1.39	-46.65
C=CCS(=O)(=O)[N-]C(=O)C1=NNC2=C1CC(C)CC2	REAL250004806106	0	35	-1.0	-59.23	301.93	1.31	-57.92
C=CCS(=O)(=O)[N-]C(=O)C1=C2CC(C)CCC2=NN1	REAL250004806106	1	35	-1.0	-49.54	301.87	1.30	-48.24
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C(=C)C	REAL250004806107	0	33	-1.0	-49.92	285.10	1.06	-48.86
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)N=C(CC)N=C1C	REAL250004806108	0	38	-1.0	-49.40	329.32	2.16	-47.24
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004806109	0	32	-1.0	-60.71	280.94	-1.86	-62.57
C=CCS(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004806110	0	27	-1.0	-55.51	267.99	1.86	-53.65
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004806111	0	35	-1.0	-49.95	309.48	4.73	-45.22
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)=O)=C1	REAL250004806112	0	29	-1.0	-55.86	274.41	0.60	-55.26
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCOC2)NC1=O	REAL250004806113	0	33	-1.0	-63.49	295.36	-0.74	-64.23
C=CCS(=O)(=O)[N-]C(=O)C1=NC(OC)=CC(OC)=N1	REAL250004806114	0	31	-1.0	-51.24	294.89	-3.71	-54.95
C=CCS(=O)(=O)[N-]C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004806115	0	31	-1.0	-61.75	287.45	0.38	-61.37
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C(C)=C1	REAL250004806116	0	33	-1.0	-53.36	295.27	3.10	-50.26
C=CCS(=O)(=O)[N-]C(=O)C1=NN(CC)C(C2CC2)=C1	REAL250004806117	0	35	-1.0	-60.19	314.73	2.53	-57.66
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C(=O)OC	REAL250004806118	0	37	-1.0	-57.66	307.15	3.06	-54.60
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004806119	0	29	-1.0	-59.72	275.14	-1.91	-61.63
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004806120	0	30	-1.0	-57.59	282.91	2.41	-55.18
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C#N)C=C1C	REAL250004806121	0	35	-1.0	-46.50	316.00	4.01	-42.49
C=CCS(=O)(=O)[N-]C(=O)C1=C2NN=C(C)C2=CC=C1	REAL250004806122	0	31	-1.0	-57.10	285.16	1.39	-55.71
C=CCS(=O)(=O)[N-]C(=O)C1CCOC2(CCCC2)C1	REAL250004806123	0	39	-1.0	-49.94	313.27	2.20	-47.74
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C(C)=C1	REAL250004806124	0	32	-1.0	-46.61	297.82	3.41	-43.20
C=CCS(=O)(=O)[N-]C(=O)C1CN(S(C)(=O)=O)C1	REAL250004806125	0	30	-1.0	-49.10	287.36	-3.10	-52.20
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004806126	0	29	-1.0	-50.05	270.42	0.66	-49.39
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(OC)N=C1	REAL250004806127	0	34	-1.0	-47.10	309.60	0.10	-47.00
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(=O)NC)=C1	REAL250004806128	0	34	-1.0	-69.54	309.74	-0.44	-69.98
C=CCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)NC1=O	REAL250004806129	0	34	-1.0	-64.29	303.71	0.66	-63.63
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CCCC1	REAL250004806130	0	38	-1.0	-55.06	325.84	2.85	-52.21
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004806131	0	29	-1.0	-59.59	275.63	2.56	-57.03
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004806132	0	25	-1.0	-57.50	257.76	1.88	-55.62
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1CC1=CC=CC=C1	REAL250004806133	0	38	-1.0	-48.58	334.76	5.62	-42.96
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CN=N2)O1	REAL250004806134	0	31	-1.0	-58.99	299.33	0.54	-58.45
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=N2)N=C1	REAL250004806135	0	31	-1.0	-55.41	296.22	2.45	-52.96
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(Cl)=C1	REAL250004806136	0	31	-1.0	-47.95	296.62	3.71	-44.24
C=CCS(=O)(=O)[N-]C(=O)CCCN1N=C(C)C=C1C	REAL250004806137	0	37	-1.0	-53.60	327.59	2.47	-51.13
C=CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004806138	0	29	-1.0	-67.12	273.86	0.89	-66.23
C=CCS(=O)(=O)[N-]C(=O)C1CCOC(C(C)C)C1	REAL250004806139	0	38	-1.0	-49.40	313.35	1.87	-47.53
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004806140	0	33	-1.0	-53.89	286.92	2.05	-51.84
C=CCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004806141	0	31	-1.0	-55.56	273.85	2.26	-53.30
C=CCS(=O)(=O)[N-]C(=O)C1(OC)CS(=O)(=O)C1	REAL250004806142	0	29	-1.0	-49.46	273.28	-3.82	-53.28
C=CCS(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004806143	0	36	-1.0	-55.02	310.00	2.93	-52.09
C=CCS(=O)(=O)[N-]C(=O)C1CS(=O)(=O)CC(=O)N1	REAL250004806144	0	29	-1.0	-49.66	279.72	-5.40	-55.06
C=CCS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004806145	0	35	-1.0	-49.13	286.47	3.41	-45.72
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004806146	0	29	-1.0	-48.26	275.60	3.02	-45.24
C=CCS(=O)(=O)[N-]C(=O)C1(CCC2=CC=CC=C2)CC1	REAL250004806147	0	38	-1.0	-52.83	335.37	5.38	-47.45
C=CCS(=O)(=O)[N-]C(=O)C1(C)CCOC2=CC=CC=C21	REAL250004806148	0	36	-1.0	-50.60	303.07	3.30	-47.30
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCCO1	REAL250004806149	0	36	-1.0	-53.25	311.26	2.75	-50.50
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(F)=C1OC	REAL250004806150	0	28	-1.0	-49.04	269.64	0.61	-48.43
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=N1	REAL250004806151	0	27	-1.0	-52.39	272.98	1.22	-51.17
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(=O)NC)C=C1	REAL250004806152	0	34	-1.0	-60.24	309.91	-0.46	-60.70
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1C	REAL250004806153	0	31	-1.0	-51.57	295.80	1.43	-50.14
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN(CC(C)C)C1=O	REAL250004806154	0	37	-1.0	-68.91	319.29	3.38	-65.53
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1(C)CC1	REAL250004806155	0	35	-1.0	-51.74	302.90	4.54	-47.20
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)(C)CC	REAL250004806156	0	40	-1.0	-50.14	316.11	4.54	-45.60
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004806157	0	39	-1.0	-44.28	292.06	3.28	-41.00
C=CCS(=O)(=O)[N-]C(=O)C1(C#N)CCSCC1	REAL250004806158	0	30	-1.0	-42.48	276.81	1.65	-40.83
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC(C)(C)C	REAL250004806159	0	40	-1.0	-50.41	322.58	4.73	-45.68
C=CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004806160	0	34	-1.0	-48.50	292.19	1.69	-46.81
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004806161	0	32	-1.0	-45.52	291.34	0.75	-44.77
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C#N)C=C1C	REAL250004806162	0	32	-1.0	-48.44	300.02	3.24	-45.20
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=CC(F)=C2O1	REAL250004806163	0	31	-1.0	-54.25	295.65	3.01	-51.24
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)O1	REAL250004806164	0	29	-1.0	-52.56	276.70	1.19	-51.37
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=CC(C)=C(C)N2N=C1	REAL250004806165	0	34	-1.0	-59.26	304.68	2.82	-56.44
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004806166	0	32	-1.0	-49.39	292.60	1.63	-47.76
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004806167	0	28	-1.0	-58.56	266.66	3.36	-55.20
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C2=CC=CN=C12	REAL250004806168	0	33	-1.0	-66.12	295.57	3.34	-62.78
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004806169	0	28	-1.0	-51.50	270.30	2.39	-49.11
C=CCS(=O)(=O)[N-]C(=O)CC1(C=C)CCCCC1	REAL250004806170	0	38	-1.0	-46.91	297.55	3.29	-43.62
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(Cl)C=C1	REAL250004806171	0	28	-1.0	-51.59	280.63	2.84	-48.75
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(=O)OCC	REAL250004806172	0	31	-1.0	-48.24	289.17	2.02	-46.22
C=CCS(=O)(=O)[N-]C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004806173	0	28	-1.0	-55.35	272.09	3.05	-52.30
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=CC=C2O1	REAL250004806174	0	31	-1.0	-53.84	289.23	2.95	-50.89
C=CCS(=O)(=O)[N-]C(=O)CC1=NN(C(C)C)C=C1	REAL250004806175	0	34	-1.0	-58.10	303.41	1.76	-56.34
C=CCS(=O)(=O)[N-]C(=O)C1=C2C(OC)=CC=CN2N=C1	REAL250004806176	0	32	-1.0	-61.88	291.78	2.14	-59.74
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004806177	0	32	-1.0	-51.61	288.49	1.69	-49.92
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004806178	0	27	-1.0	-53.83	263.10	0.50	-53.33
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004806179	0	32	-1.0	-49.71	283.26	2.50	-47.21
C=CCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N=CS1	REAL250004806180	0	28	-1.0	-50.44	275.88	0.90	-49.54
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)C=C1	REAL250004806181	0	29	-1.0	-48.72	287.80	3.63	-45.09
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004806182	0	30	-1.0	-61.46	273.71	2.72	-58.74
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)(C)C)=C1	REAL250004806183	0	37	-1.0	-51.88	323.83	3.47	-48.41
C=CCS(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004806184	0	30	-1.0	-50.32	279.46	1.52	-48.80
C=CCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004806185	0	37	0.0	-39.33	289.09	2.28	-37.05
C=CCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004806185	1	37	0.0	-39.15	287.99	2.24	-36.91
C=CCS(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004806185	1	36	-1.0	-51.48	294.67	0.37	-51.11
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004806186	0	28	-1.0	-47.49	272.38	1.41	-46.08
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC(C2CC2)=C1	REAL250004806187	0	36	-1.0	-54.24	324.58	4.66	-49.58
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004806188	0	34	-1.0	-50.46	295.18	3.66	-46.80
C=CCS(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004806189	0	27	-1.0	-49.31	261.93	-1.62	-50.93
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004806190	0	27	-1.0	-51.72	261.78	-3.39	-55.11
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004806191	0	27	-1.0	-44.76	260.95	-1.73	-46.49
C=CCS(=O)(=O)[N-]C(=O)COC1=C(C)OC=CC1=O	REAL250004806192	0	31	-1.0	-63.52	293.20	1.73	-61.79
C=CCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004806193	0	30	-1.0	-44.41	264.31	1.59	-42.82
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004806194	0	26	-1.0	-48.54	263.03	0.81	-47.73
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004806195	0	25	-1.0	-45.86	262.36	1.15	-44.71
C=CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC(CC)=C1	REAL250004806196	0	30	-1.0	-45.49	293.08	2.08	-43.41
C=CCS(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004806197	0	37	-1.0	-51.68	295.33	2.71	-48.97
C=CCS(=O)(=O)[N-]C(=O)COCC1=NC(CC)=NO1	REAL250004806198	0	33	-1.0	-54.43	308.69	-0.91	-55.34
C=CCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004806199	0	30	-1.0	-54.98	272.11	1.38	-53.60
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2=CC=CO2)=C1	REAL250004806200	0	31	-1.0	-53.70	295.70	2.01	-51.69
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)(F)F)=N1	REAL250004806201	0	26	-1.0	-45.84	269.95	-0.68	-46.52
C=CCS(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004806202	0	29	-1.0	-51.88	290.97	-0.91	-52.79
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004806203	0	27	-1.0	-57.95	259.84	0.41	-57.54
C=CCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(CCC)=C1	REAL250004806204	0	34	-1.0	-55.12	308.12	1.00	-54.12
C=CCS(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004806205	0	36	-1.0	-51.43	287.96	1.51	-49.92
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OCC)=N1	REAL250004806206	0	34	-1.0	-55.65	308.64	0.51	-55.14
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004806207	0	30	-1.0	-56.78	273.34	1.32	-55.46
C=CCS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004806208	0	38	0.0	-67.67	316.68	2.34	-65.33
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)NC1=O	REAL250004806209	0	34	-1.0	-63.71	302.14	1.27	-62.44
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004806210	0	24	-1.0	-41.33	256.37	0.67	-40.66
C=CCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004806211	0	32	-1.0	-60.98	284.36	2.03	-58.95
C=CCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)N=C2NC=C1	REAL250004806212	0	30	-1.0	-74.08	280.97	0.87	-73.21
C=CCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)NC2=NC=C1	REAL250004806212	1	30	-1.0	-62.92	281.13	0.87	-62.05
C=CCS(=O)(=O)[N-]C(=O)CN1N=C(C)C2=CC=CN=C21	REAL250004806213	0	33	-1.0	-62.29	306.70	2.00	-60.29
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004806214	0	32	-1.0	-49.26	289.56	2.27	-46.99
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(CC)NC1=O	REAL250004806215	0	34	-1.0	-64.94	301.70	1.12	-63.82
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)S1	REAL250004806216	0	32	-1.0	-51.59	304.88	4.09	-47.50
C=CCS(=O)(=O)[N-]C(=O)CC1=CC(OC)=CC(OC)=C1	REAL250004806217	0	36	-1.0	-52.84	320.15	1.21	-51.63
C=CCS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004806218	0	35	-1.0	-47.40	284.07	0.88	-46.52
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC=C)C=N1	REAL250004806219	0	29	-1.0	-51.23	277.51	1.14	-50.09
C=CCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)OC2	REAL250004806220	0	36	-1.0	-49.18	295.82	1.31	-47.87
C=CCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004806221	0	37	-1.0	-50.40	297.50	3.07	-47.33
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=NS1	REAL250004806222	0	29	-1.0	-43.17	279.17	0.41	-42.76
C=CCS(=O)(=O)[N-]C(=O)C1(CC(C)C)COC1	REAL250004806223	0	35	-1.0	-50.48	291.38	0.75	-49.73
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=NN2C)NC1=O	REAL250004806224	0	31	-1.0	-57.12	291.45	-0.96	-58.08
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004806225	0	35	-1.0	-54.49	305.24	4.50	-49.99
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC(F)=CC(F)=C1	REAL250004806226	0	31	-1.0	-45.77	290.89	3.25	-42.52
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004806227	0	30	-1.0	-46.45	279.48	1.57	-44.88
C=CCS(=O)(=O)[N-]C(=O)C1=NOC=C1C1=CC=CC=C1	REAL250004806228	0	31	-1.0	-57.26	293.56	2.87	-54.39
C=CCS(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004806229	0	37	-1.0	-50.12	304.07	3.25	-46.87
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004806230	0	38	-1.0	-49.42	314.10	3.78	-45.64
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004806231	0	40	-1.0	-50.18	318.13	3.64	-46.54
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1OC	REAL250004806232	0	32	-1.0	-53.40	295.90	-1.40	-54.80
C=CCS(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004806233	0	39	-1.0	-48.41	311.12	4.01	-44.40
C=CCS(=O)(=O)[N-]C(=O)C1C2CCC(C2)C1(C)C	REAL250004806234	0	38	-1.0	-51.23	295.55	3.29	-47.94
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004806235	0	32	-1.0	-57.38	295.70	-0.63	-58.01
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(NC(=O)CC)=C1	REAL250004806236	0	34	-1.0	-62.93	310.26	-0.06	-62.99
C=CCS(=O)(=O)[N-]C(=O)CC(C(F)F)N1C=CC=N1	REAL250004806237	0	31	-1.0	-52.32	287.29	1.51	-50.81
C=CCS(=O)(=O)[N-]C(=O)CC1(C(=C)F)CCC1	REAL250004806238	0	32	-1.0	-46.39	279.28	2.58	-43.81
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004806239	0	26	-1.0	-50.25	264.12	2.47	-47.78
C=CCS(=O)(=O)[N-]C(=O)C1=NN2CC(C)NC(=O)C2=C1	REAL250004806240	0	33	-1.0	-62.59	301.45	-1.99	-64.58
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004806241	0	28	-1.0	-55.17	270.88	-2.91	-58.08
C=CCS(=O)(=O)[N-]C(=O)CC(C(F)F)N1C=CN=C1	REAL250004806242	0	31	-1.0	-46.88	289.22	2.67	-44.21
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004806243	0	28	-1.0	-64.37	269.54	-3.10	-67.47
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=CN=C12	REAL250004806244	0	30	-1.0	-58.34	283.46	2.88	-55.46
C=CCS(=O)(=O)[N-]C(=O)C1=NN(CC(F)(F)F)C=C1	REAL250004806245	0	28	-1.0	-60.76	281.91	1.03	-59.73
C=CCS(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004806246	0	35	-1.0	-52.37	294.75	2.29	-50.08
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004806247	0	30	-1.0	-59.03	280.84	2.39	-56.64
C=CCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004806248	0	31	-1.0	-46.39	284.08	2.64	-43.75
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004806249	0	27	-1.0	-53.18	261.39	0.70	-52.48
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004806250	0	28	-1.0	-49.66	273.99	-0.11	-49.77
C=CCS(=O)(=O)[N-]C(=O)CC1COCC(C)(C)O1	REAL250004806251	0	36	-1.0	-52.97	303.57	0.83	-52.14
C=CCS(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004806252	0	35	-1.0	-49.53	289.11	0.90	-48.63
C=CCS(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004806253	0	30	-1.0	-46.24	283.77	2.33	-43.91
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004806254	0	29	-1.0	-49.88	273.38	0.25	-49.63
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL250004806255	0	36	-1.0	-56.54	313.87	2.72	-53.82
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=NC=N2)=N1	REAL250004806256	0	30	-1.0	-50.88	290.12	3.76	-47.12
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)(C)C	REAL250004806257	0	34	-1.0	-47.58	287.23	2.96	-44.62
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004806258	0	35	-1.0	-51.21	292.77	3.46	-47.75
C=CCS(=O)(=O)[N-]C(=O)CC1CCCC2=C1N=C(C)O2	REAL250004806259	0	37	-1.0	-59.26	315.19	1.39	-57.87
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004806260	0	31	-1.0	-54.45	282.65	1.56	-52.89
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(CCCC)S1	REAL250004806261	0	33	-1.0	-49.37	311.31	2.13	-47.24
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(CC)=N1	REAL250004806262	0	27	-1.0	-54.98	267.91	0.31	-54.67
C=CCS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004806263	0	35	-1.0	-49.21	286.72	3.42	-45.79
C=CCS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004806264	0	35	-1.0	-47.78	287.10	3.26	-44.52
C=CCS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004806265	0	35	-1.0	-52.33	290.42	3.17	-49.16
C=CCS(=O)(=O)[N-]C(=O)C1(COC)CCCCO1	REAL250004806266	0	36	-1.0	-51.99	301.55	0.08	-51.91
C=CCS(=O)(=O)[N-]C(=O)[C@]12CCO[C@@H]1CCCCC2	REAL250004806267	0	39	-1.0	-49.09	296.64	1.75	-47.34
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1Cl	REAL250004806268	0	28	-1.0	-47.89	278.54	-0.87	-48.76
C=CCS(=O)(=O)[N-]C(=O)C1=C2N=C(CC)N=C2NC=C1	REAL250004806269	0	33	-1.0	-73.89	301.59	1.75	-72.14
C=CCS(=O)(=O)[N-]C(=O)C1=C2N=C(CC)NC2=NC=C1	REAL250004806269	1	33	-1.0	-63.00	302.55	1.52	-61.48
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC2=C1CCCC2	REAL250004806270	0	37	-1.0	-50.76	312.78	3.23	-47.53
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CS(=O)(=O)CC(=O)N1	REAL250004806271	0	29	-1.0	-49.58	279.66	-5.39	-54.97
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004806272	0	28	-1.0	-50.82	265.96	1.35	-49.47
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CN(C)N=C1	REAL250004806273	0	36	-1.0	-49.73	318.12	0.51	-49.22
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1SC	REAL250004806274	0	32	-1.0	-52.63	298.62	3.52	-49.11
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC(C(C)C)=C1	REAL250004806275	0	40	-1.0	-53.06	345.16	4.33	-48.73
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004806276	0	29	-1.0	-53.17	274.60	2.34	-50.83
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1C	REAL250004806277	0	35	-1.0	-49.74	307.42	2.40	-47.34
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004806278	0	28	-1.0	-56.03	271.82	0.33	-55.70
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C(F)F)=C1	REAL250004806279	0	28	-1.0	-49.89	277.93	2.98	-46.91
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(CC(C)C)S1	REAL250004806280	0	33	-1.0	-49.71	307.97	2.04	-47.67
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC(=O)C2=C1	REAL250004806281	0	33	-1.0	-56.73	299.01	1.80	-54.93
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004806282	0	27	-1.0	-52.74	265.59	1.13	-51.61
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C(F)=C1	REAL250004806283	0	28	-1.0	-52.87	278.14	2.98	-49.89
C=CCS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004806284	0	33	-1.0	-52.54	276.25	3.22	-49.32
C=CCS(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004806285	0	35	-1.0	-50.36	289.15	3.23	-47.13
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CCC	REAL250004806286	0	34	-1.0	-51.81	294.53	4.11	-47.70
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=CC=C1C	REAL250004806287	0	34	-1.0	-53.30	309.54	3.29	-50.01
C=CCS(=O)(=O)[N-]C(=O)C12CCC(OC)(CC1)CC2	REAL250004806288	0	39	-1.0	-48.73	309.39	1.68	-47.05
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1C(C)=O	REAL250004806289	0	30	-1.0	-59.39	278.06	0.92	-58.47
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004806290	0	28	-1.0	-69.41	263.63	1.53	-67.88
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=NC2=C1	REAL250004806291	0	27	-1.0	-54.42	269.79	1.40	-53.02
C=CCS(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004806292	0	31	-1.0	-55.58	288.96	2.38	-53.20
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004806293	0	29	-1.0	-51.49	271.09	3.11	-48.38
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1Cl	REAL250004806294	0	29	-1.0	-53.09	285.33	3.54	-49.55
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004806295	0	29	-1.0	-50.13	277.49	3.18	-46.95
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(SC)C=C1	REAL250004806296	0	35	-1.0	-47.69	322.77	4.43	-43.26
C=CCS(=O)(=O)[N-]C(=O)CN1C(C)=NC=C1[N+](=O)[O-]	REAL250004806297	0	30	-1.0	-50.51	288.62	2.90	-47.61
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1OC	REAL250004806298	0	30	-1.0	-51.86	286.87	2.81	-49.05
C=CCS(=O)(=O)[N-]C(=O)C1=NN2CCCCC(=O)C2=C1	REAL250004806299	0	34	-1.0	-59.51	305.52	1.13	-58.38
C=CCS(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004806300	0	38	-1.0	-50.88	309.82	2.95	-47.93
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCCC2	REAL250004806301	0	38	-1.0	-55.50	310.06	4.72	-50.78
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004806302	0	35	-1.0	-49.65	281.69	3.16	-46.49
C=CCS(=O)(=O)[N-]C(=O)C1(OC)CCCCCC1	REAL250004806303	0	38	-1.0	-49.34	297.94	1.84	-47.50
C=CCS(=O)(=O)[N-]C(=O)C(C)(NC(C)=O)C(C)C	REAL250004806304	0	37	-1.0	-46.47	303.87	0.24	-46.23
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004806305	0	35	-1.0	-54.67	299.76	4.46	-50.21
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N1C=CC=C1	REAL250004806306	0	33	-1.0	-55.08	298.35	5.06	-50.02
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)C1=CC=CC=C1	REAL250004806307	0	37	-1.0	-52.15	317.04	4.23	-47.92
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004806308	0	35	-1.0	-52.34	305.22	4.51	-47.83
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)C)S1	REAL250004806309	0	34	-1.0	-51.67	311.91	3.78	-47.89
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004806310	0	33	-1.0	-51.25	299.23	2.99	-48.26
C=CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004806311	0	28	-1.0	-48.32	265.53	0.19	-48.13
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC(=O)C2)C=C1	REAL250004806312	0	34	-1.0	-54.71	307.23	3.71	-51.00
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1OC	REAL250004806313	0	29	-1.0	-52.47	283.98	2.99	-49.48
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC(C(C)C)=C1	REAL250004806314	0	41	-1.0	-57.40	346.78	3.51	-53.89
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=C2CCCCN12	REAL250004806315	0	34	-1.0	-50.90	306.27	3.82	-47.08
C=CCS(=O)(=O)[N-]C(=O)CC1=C(Cl)C=NN1C	REAL250004806316	0	28	-1.0	-47.90	277.92	0.61	-47.29
C=CCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004806317	0	31	-1.0	-57.36	280.68	0.78	-56.58
C=CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)C1CC1	REAL250004806318	0	38	-1.0	-48.91	322.49	5.85	-43.06
C=CCS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004806319	0	35	-1.0	-48.92	288.73	3.45	-45.47
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](N2C=CC=C2)CC1	REAL250004806320	0	39	-1.0	-53.95	317.39	4.36	-49.59
C=CCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC(C)=CN=C21	REAL250004806321	0	33	-1.0	-60.14	306.16	2.04	-58.10
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004806322	0	28	-1.0	-66.60	265.30	3.13	-63.47
C=CCS(=O)(=O)[N-]C(=O)C1=NN2C=CC=C(C)C2=C1	REAL250004806323	0	31	-1.0	-61.49	289.32	2.21	-59.28
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC(=O)C2=C1	REAL250004806324	0	33	-1.0	-65.29	298.35	0.48	-64.81
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004806325	0	30	-1.0	-47.94	282.92	0.06	-47.88
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC2=CC=NC=C21	REAL250004806326	0	33	-1.0	-56.63	296.58	3.07	-53.56
C=CCS(=O)(=O)[N-]C(=O)CCOCCOC(C)(C)C	REAL250004806327	0	41	-1.0	-48.26	346.45	1.03	-47.23
C=CCS(=O)(=O)[N-]C(=O)CCOCCOCC	REAL250004806328	0	35	-1.0	-48.07	312.15	-0.12	-48.19
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC(=O)NC2=C1	REAL250004806329	0	33	-1.0	-55.71	298.61	1.20	-54.51
C=CCS(=O)(=O)[N-]C(=O)CC1=CN=C2C(C)=CC=CN12	REAL250004806330	0	34	-1.0	-55.52	309.11	3.58	-51.94
C=CCS(=O)(=O)[N-]C(=O)COC1(C)CCOCC1	REAL250004806331	0	36	-1.0	-52.02	300.91	0.52	-51.50
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004806332	0	33	-1.0	-54.00	289.71	1.38	-52.62
C=CCS(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004806333	0	32	-1.0	-54.07	276.68	-1.51	-55.58
C=CCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004806334	0	28	-1.0	-48.09	273.02	2.38	-45.71
C=CCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)(C)C	REAL250004806335	0	37	-1.0	-45.78	305.77	0.63	-45.15
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C1CCCC1	REAL250004806336	0	37	-1.0	-49.63	325.52	3.38	-46.25
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CN(C)N=C2)CCCO1	REAL250004806337	0	36	-1.0	-53.78	315.36	0.41	-53.37
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OC(=O)NC2=C1	REAL250004806338	0	31	-1.0	-47.11	292.94	0.11	-47.00
C=CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)CC=C)C=C1	REAL250004806339	0	38	-1.0	-53.05	337.47	5.58	-47.47
C=CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)CC1	REAL250004806340	0	35	-1.0	-46.92	306.69	3.62	-43.30
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004806341	0	29	-1.0	-44.60	273.41	2.45	-42.15
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1Cl	REAL250004806342	0	25	-1.0	-51.73	273.69	0.53	-51.20
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004806343	0	32	-1.0	-53.83	282.56	4.02	-49.81
C=CCS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCCO1	REAL250004806344	0	37	-1.0	-49.88	310.16	0.58	-49.30
C=CCS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004806345	0	25	-1.0	-49.89	258.71	0.47	-49.42
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1F	REAL250004806346	0	29	-1.0	-50.52	282.99	3.23	-47.29
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(C)=C1	REAL250004806347	0	32	-1.0	-52.66	288.23	2.08	-50.58
C=CCS(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004806348	0	26	-1.0	-58.50	259.84	1.25	-57.25
C=CCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004806349	0	29	-1.0	-48.68	269.88	2.46	-46.22
C=CCS(=O)(=O)[N-]C(=O)CC1(COC)CCCC1	REAL250004806350	0	38	-1.0	-49.07	310.66	1.84	-47.23
C#CCC1(C(=O)[N-]S(=O)(=O)CC=C)CCCCO1	REAL250004806351	0	34	-1.0	-50.43	293.50	1.88	-48.55
C=CCS(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004806352	0	28	-1.0	-63.89	272.96	-1.44	-65.33
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(=O)OC)=C1C	REAL250004806353	0	33	-1.0	-48.32	299.16	1.38	-46.94
C=CCS(=O)(=O)[N-]C(=O)C1CCC(NC(C)=O)CC1	REAL250004806354	0	38	-1.0	-55.66	322.95	0.50	-55.16
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)N(C)C)N=C1	REAL250004806355	0	34	-1.0	-47.87	308.08	1.10	-46.77
C=CCS(=O)(=O)[N-]C(=O)[C@H](C)CC1CCCCC1	REAL250004806356	0	40	-1.0	-48.88	320.18	4.09	-44.79
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C2C(=C1)C=NN2C	REAL250004806357	0	34	-1.0	-50.86	310.51	2.58	-48.28
C=CCS(=O)(=O)[N-]C(=O)COCC1=NOC(C)=C1	REAL250004806358	0	31	-1.0	-51.07	291.82	1.05	-50.02
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2N=C1	REAL250004806359	0	33	-1.0	-51.62	300.17	3.23	-48.39
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=C1C	REAL250004806360	0	34	-1.0	-52.45	304.33	1.91	-50.54
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC)N=C1	REAL250004806361	0	34	-1.0	-51.42	302.86	1.82	-49.60
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(OC)C=C1C	REAL250004806362	0	36	-1.0	-51.71	318.01	2.95	-48.76
C=CCS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004806363	0	25	-1.0	-50.64	255.29	0.29	-50.35
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)C=C1C	REAL250004806364	0	34	-1.0	-48.27	309.51	3.30	-44.97
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004806365	0	35	-1.0	-46.50	289.44	1.02	-45.48
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](NC(C)=O)CC1	REAL250004806366	0	38	-1.0	-49.45	318.51	0.91	-48.54
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004806367	0	39	-1.0	-49.20	325.59	4.61	-44.59
C=CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=C1	REAL250004806368	0	27	-1.0	-51.61	268.54	1.48	-50.13
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004806369	0	27	-1.0	-52.44	257.60	-0.62	-53.06
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC=C	REAL250004806370	0	32	-1.0	-52.35	286.48	3.91	-48.44
C=CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004806371	0	38	-1.0	-51.65	296.81	3.14	-48.51
C=CCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CCOCC1	REAL250004806372	0	35	-1.0	-45.03	290.26	1.40	-43.63
C=CCS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004806373	0	36	-1.0	-54.21	297.54	2.72	-51.49
C=CCS(=O)(=O)[N-]C(=O)[C@]12CC(=O)N[C@H]1CCCC2	REAL250004806374	0	36	-1.0	-52.25	300.65	-0.43	-52.68
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004806375	0	34	-1.0	-49.54	299.58	2.76	-46.78
C=CCS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004806376	0	26	-1.0	-50.54	262.64	0.49	-50.05
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)N=C2S1	REAL250004806377	0	28	-1.0	-46.80	279.61	2.40	-44.40
C=CCS(=O)(=O)[N-]C(=O)C1CC2=CC(C)=CC=C2S1	REAL250004806378	0	33	-1.0	-50.64	306.23	4.11	-46.53
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C2CCC2)C=C1	REAL250004806379	0	38	-1.0	-49.01	326.91	5.19	-43.82
C=CCS(=O)(=O)[N-]C(=O)C=C1C2CC3CC(C2)CC1C3	REAL250004806380	0	40	-1.0	-53.17	312.97	4.41	-48.76
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)C=C1C	REAL250004806381	0	34	-1.0	-49.21	299.74	2.91	-46.30
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)NC2=C1	REAL250004806382	0	32	-1.0	-55.91	293.08	-0.91	-56.82
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004806383	0	31	-1.0	-49.88	284.11	2.21	-47.67
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(C)C=C1	REAL250004806384	0	37	-1.0	-47.86	317.41	4.49	-43.37
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)(F)F)=C1	REAL250004806385	0	28	-1.0	-50.80	278.37	0.44	-50.36
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC)OC(C)=C1	REAL250004806386	0	31	-1.0	-52.49	282.90	2.29	-50.20
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2(F)F)N=C1	REAL250004806387	0	29	-1.0	-52.70	283.19	1.33	-51.37
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(CC)=C1	REAL250004806388	0	31	-1.0	-51.70	282.90	2.29	-49.41
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)(F)CC	REAL250004806389	0	33	-1.0	-55.53	284.51	2.13	-53.40
C=CCS(=O)(=O)[N-]C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004806390	0	30	-1.0	-48.57	276.67	0.10	-48.47
C=CCS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004806391	0	29	-1.0	-46.33	256.99	-0.18	-46.51
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004806392	0	32	-1.0	-58.28	293.94	1.73	-56.55
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)NCC2	REAL250004806393	0	30	-1.0	-71.98	278.07	-0.19	-72.17
C=CCS(=O)(=O)[N-]C(=O)COCCC1=CC=CS1	REAL250004806394	0	32	-1.0	-50.29	307.35	2.76	-47.53
C=CCS(=O)(=O)[N-]C(=O)C(OC)C1CCCOC1	REAL250004806395	0	36	-1.0	-50.88	303.09	1.07	-49.81
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004806396	0	32	-1.0	-58.74	292.41	3.78	-54.96
C=CCS(=O)(=O)[N-]C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004806397	0	28	-1.0	-55.51	270.64	2.41	-53.10
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](NC(C)=O)CC1	REAL250004806398	0	38	-1.0	-55.67	322.95	0.50	-55.17
C=CCS(=O)(=O)[N-]C(=O)CCCC(C)(C)CC	REAL250004806399	0	39	-1.0	-47.90	313.60	3.36	-44.54
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C)C=C1	REAL250004806400	0	35	-1.0	-51.05	310.48	4.64	-46.41
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)C(C)C2=C1	REAL250004806401	0	36	-1.0	-52.04	312.18	3.13	-48.91
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(CCC)=C1	REAL250004806402	0	34	-1.0	-51.26	304.41	3.07	-48.19
C=CCS(=O)(=O)[N-]C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004806403	0	31	-1.0	-58.65	285.12	1.48	-57.17
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004806404	0	31	-1.0	-55.18	281.73	-0.68	-55.86
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(F)F)O1	REAL250004806405	0	29	-1.0	-48.93	288.77	2.41	-46.52
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)N=C1	REAL250004806406	0	30	-1.0	-45.86	294.26	2.05	-43.81
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004806407	0	36	-1.0	-50.38	310.25	2.52	-47.86
C=CCS(=O)(=O)[N-]C(=O)C1CCCC12CCOCC2	REAL250004806408	0	39	-1.0	-52.12	307.34	1.76	-50.36
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004806409	0	29	-1.0	-53.67	275.10	0.52	-53.15
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC(=O)C2)N=N1	REAL250004806410	0	33	-1.0	-57.37	310.36	0.23	-57.14
C=CCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=NN1C	REAL250004806411	0	34	-1.0	-49.39	297.08	2.16	-47.23
C=CCS(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004806412	0	25	-1.0	-46.42	254.11	1.79	-44.63
C=CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CN=C2C=C1	REAL250004806413	0	33	-1.0	-51.57	302.28	2.97	-48.60
C=CCS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004806414	0	31	-1.0	-47.05	280.20	2.01	-45.04
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004806415	0	27	-1.0	-46.93	266.43	-4.90	-51.83
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C2CCC2)=NN1C	REAL250004806416	0	35	-1.0	-49.10	305.06	2.70	-46.40
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004806417	0	30	-1.0	-50.04	277.15	1.47	-48.57
C=CCS(=O)(=O)[N-]C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004806418	0	32	-1.0	-49.50	294.43	3.97	-45.53
C=CCS(=O)(=O)[N-]C(=O)CC1=CN=C2C(C)CCCN12	REAL250004806419	0	38	-1.0	-54.44	325.03	3.16	-51.28
C=CCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)C=C(C)N2C=C1	REAL250004806420	0	34	-1.0	-72.46	309.46	3.84	-68.62
C=CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1	REAL250004806421	0	31	-1.0	-46.80	284.48	3.18	-43.62
C=CCS(=O)(=O)[N-]C(=O)CSCCC(F)(F)F	REAL250004806422	0	28	-1.0	-46.87	285.30	2.13	-44.74
C=CCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004806423	0	31	-1.0	-53.02	276.30	2.19	-50.83
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)OCC(F)(F)F	REAL250004806424	0	31	-1.0	-52.77	289.01	1.43	-51.34
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(F)(F)F	REAL250004806425	0	31	-1.0	-46.45	281.27	2.47	-43.98
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(OCC)C=N1	REAL250004806426	0	34	-1.0	-53.97	306.03	1.18	-52.79
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C=NC2=CC=CC=C21	REAL250004806427	0	33	-1.0	-55.26	299.71	2.61	-52.65
C=CCS(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004806428	0	33	-1.0	-53.49	289.34	-0.87	-54.36
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C=CC2=CC=CN=C21	REAL250004806429	0	33	-1.0	-67.67	300.61	2.80	-64.87
C=CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004806430	0	38	-1.0	-51.65	296.81	3.14	-48.51
C=CCS(=O)(=O)[N-]C(=O)C1CCCC1S(C)(=O)=O	REAL250004806431	0	34	-1.0	-66.68	294.90	0.30	-66.38
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=NN(C)C=C1	REAL250004806432	0	34	-1.0	-53.49	300.81	1.41	-52.08
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)N=C1CC	REAL250004806433	0	37	-1.0	-55.53	327.80	2.15	-53.38
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004806434	0	28	-1.0	-48.81	272.38	1.30	-47.51
C=CCS(=O)(=O)[N-]C(=O)C1=CC(NC(C)=O)=CN=C1C	REAL250004806435	0	34	-1.0	-59.03	305.73	-0.27	-59.30
C=CCS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004806436	0	28	-1.0	-43.87	261.46	0.40	-43.47
C=CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004806437	0	35	-1.0	-51.81	283.75	2.96	-48.85
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004806438	0	27	-1.0	-48.80	260.81	2.42	-46.38
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004806439	0	33	-1.0	-49.99	271.52	0.63	-49.36
C=CCS(=O)(=O)[N-]C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004806440	0	29	-1.0	-48.02	276.53	0.75	-47.27
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2(F)COC2)C=C1	REAL250004806441	0	33	-1.0	-51.84	301.10	1.87	-49.97
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(SC=C2)S1	REAL250004806442	0	25	-1.0	-50.64	267.36	2.43	-48.21
C=CCS(=O)(=O)[N-]C(=O)COCC1=CC=C(C#N)C=C1	REAL250004806443	0	33	-1.0	-51.47	316.49	3.28	-48.19
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1Cl	REAL250004806444	0	28	-1.0	-52.78	272.71	3.16	-49.62
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C2=CC=CC=C21	REAL250004806445	0	35	-1.0	-62.35	313.16	4.02	-58.33
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004806446	0	28	-1.0	-45.73	266.11	1.16	-44.57
C=CCS(=O)(=O)[N-]C(=O)CC(CC)CC1=CC=CC=C1	REAL250004806447	0	40	-1.0	-49.48	335.39	5.19	-44.29
C=CCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=N1	REAL250004806448	0	27	-1.0	-54.62	263.01	0.35	-54.27
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=C1NC(=O)CCC2	REAL250004806449	0	33	-1.0	-55.24	298.14	-0.42	-55.66
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004806450	0	25	-1.0	-53.42	255.33	1.65	-51.77
C=CCS(=O)(=O)[N-]C(=O)CCC1=CN=C(C)S1	REAL250004806451	0	30	-1.0	-47.40	289.26	1.35	-46.05
C=CCS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2C1	REAL250004806452	0	35	-1.0	-50.15	303.34	4.16	-45.99
C=CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=C(C)C=CC=C12	REAL250004806453	0	33	-1.0	-57.98	293.41	2.84	-55.14
C=CCS(=O)(=O)[N-]C(=O)C1=NN(CCC)C=C1	REAL250004806454	0	31	-1.0	-59.05	285.43	1.29	-57.76
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)CC	REAL250004806455	0	34	-1.0	-49.27	297.65	2.45	-46.82
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=C(F)C=C21	REAL250004806456	0	30	-1.0	-58.57	281.85	2.53	-56.04
C=CCS(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004806457	0	27	-1.0	-42.83	255.78	1.28	-41.55
C=CCS(=O)(=O)[N-]C(=O)C1=C2NC=C(C#N)C2=CC=C1	REAL250004806458	0	30	-1.0	-47.92	289.06	2.67	-45.25
C=CCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004806459	0	31	-1.0	-47.14	274.68	2.15	-44.99
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004806460	0	29	-1.0	-43.73	266.12	2.34	-41.39
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCC(=O)C1	REAL250004808461	0	32	-1.0	-48.28	290.09	1.28	-47.00
COCC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004808462	0	37	-1.0	-52.13	325.86	1.50	-50.63
CN1C=CC(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=N1	REAL250004808463	0	33	-1.0	-59.86	305.11	1.06	-58.80
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1(CF)CCC1	REAL250004808464	0	33	-1.0	-54.31	293.66	2.50	-51.81
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)O1	REAL250004808465	0	31	-1.0	-51.75	296.11	1.08	-50.67
N#CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808466	0	33	-1.0	-50.52	306.93	2.37	-48.15
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1(CF)CC1	REAL250004808467	0	30	-1.0	-54.44	277.47	2.17	-52.27
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004808468	0	39	-1.0	-51.37	326.09	3.46	-47.91
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1C[C@H]1C1CCC1	REAL250004808469	0	37	-1.0	-52.90	323.26	3.84	-49.06
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@]12C[C@H]1COC2	REAL250004808470	0	32	-1.0	-53.33	289.87	0.29	-53.04
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004808471	0	38	-1.0	-51.97	319.23	2.77	-49.20
CC(=CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C(C)(C)C	REAL250004808472	0	39	-1.0	-52.14	327.08	3.22	-48.92
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NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004808698	0	28	-1.0	-56.34	275.73	-2.16	-58.50
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004808699	0	29	-1.0	-59.04	257.57	-4.74	-63.78
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004808700	0	25	-1.0	-56.25	254.66	-2.35	-58.60
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1F	REAL250004808701	0	29	-1.0	-61.44	277.60	-3.09	-64.53
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004808702	0	28	-1.0	-62.23	273.25	-2.21	-64.44
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004808703	0	29	-1.0	-61.32	278.83	-2.37	-63.69
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NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004808707	0	28	-1.0	-58.96	278.26	-1.46	-60.42
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NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004808709	0	25	-1.0	-54.69	254.80	-2.34	-57.03
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NC(=O)CS(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004808712	0	27	-1.0	-65.22	268.23	-4.53	-69.75
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CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004808714	0	35	-1.0	-60.41	317.16	0.06	-60.35
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CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1F	REAL250004808716	0	28	-1.0	-58.57	268.67	-1.76	-60.33
COC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC=C1C	REAL250004808717	0	32	-1.0	-62.65	291.50	-2.44	-65.09
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1F	REAL250004808718	0	25	-1.0	-61.87	263.26	-1.91	-63.78
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004808719	0	37	-1.0	-62.05	327.86	0.53	-61.52
NC(=O)CS(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004808720	0	30	-1.0	-63.42	289.26	-4.15	-67.57
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=N1	REAL250004808721	0	28	-1.0	-56.81	269.07	-5.75	-62.56
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004808722	0	31	-1.0	-60.21	289.90	-2.13	-62.34
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004808723	0	32	-1.0	-60.40	270.36	-2.04	-62.44
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004808724	0	25	-1.0	-62.63	254.51	-2.00	-64.63
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004808725	0	25	-1.0	-57.02	248.37	-2.41	-59.43
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004808726	0	25	-1.0	-57.22	258.70	-1.95	-59.17
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004808727	0	25	-1.0	-57.28	254.58	-2.78	-60.06
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004808728	0	30	-1.0	-66.14	284.08	-2.22	-68.36
CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004808729	0	37	-1.0	-62.07	318.09	-0.15	-62.22
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004808730	0	27	-1.0	-53.52	270.15	-1.80	-55.32
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)SC=C1	REAL250004808731	0	25	-1.0	-60.36	250.06	-2.91	-63.27
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004808732	0	25	-1.0	-61.39	254.96	-2.75	-64.14
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004808733	0	25	-1.0	-60.64	258.71	-1.96	-62.60
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004808734	0	26	-1.0	-60.89	256.92	-3.20	-64.09
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004808735	0	29	-1.0	-60.97	271.38	-3.16	-64.13
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004808736	0	25	-1.0	-67.35	246.53	-2.42	-69.77
CC(=O)NC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004808737	0	32	-1.0	-69.73	298.24	-3.57	-73.30
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004808738	0	31	-1.0	-57.75	285.75	-1.08	-58.83
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004808739	0	32	-1.0	-63.43	296.26	-1.83	-65.26
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004808740	0	34	-1.0	-62.08	302.13	-0.56	-62.64
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004808741	0	31	-1.0	-55.31	292.17	-1.02	-56.33
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(F)=C1	REAL250004808742	0	29	-1.0	-65.31	275.92	-3.11	-68.42
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004808743	0	28	-1.0	-62.47	280.16	-1.13	-63.60
CC1=CC2=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CN2C=C1	REAL250004808744	0	31	-1.0	-69.06	291.97	-1.50	-70.56
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004808745	0	32	-1.0	-64.79	297.04	-2.75	-67.54
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004808746	0	26	-1.0	-59.33	265.57	-3.65	-62.98
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808747	0	26	-1.0	-60.91	263.11	-2.10	-63.01
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)CC(N)=O)C1(C)C	REAL250004808748	0	38	-1.0	-61.64	321.72	-0.36	-62.00
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004808749	0	34	-1.0	-57.86	307.16	-0.42	-58.28
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004808750	0	29	-1.0	-65.21	271.45	-3.18	-68.39
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004808751	0	32	-1.0	-58.73	293.86	-2.59	-61.32
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004808752	0	28	-1.0	-61.03	268.00	-3.80	-64.83
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CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808754	0	28	-1.0	-61.47	258.03	-1.85	-63.32
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004808755	0	31	-1.0	-61.76	279.41	-1.19	-62.95
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004808756	0	31	-1.0	-63.89	284.78	-1.15	-65.04
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1	REAL250004808757	0	28	-1.0	-55.46	281.08	-1.37	-56.83
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004808758	0	34	-1.0	-57.45	290.95	-1.47	-58.92
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004808759	0	32	-1.0	-61.20	293.24	-2.22	-63.42
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004808760	0	25	-1.0	-61.39	248.39	-2.41	-63.80
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004808761	0	28	-1.0	-55.56	270.76	-1.82	-57.38
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004808762	0	25	-1.0	-60.69	252.92	-2.35	-63.04
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)C=C1C	REAL250004808763	0	34	-1.0	-59.80	302.77	-0.69	-60.49
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004808764	0	28	-1.0	-64.78	276.19	-1.23	-66.01
N#CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808765	0	30	-1.0	-68.36	293.11	-1.15	-69.51
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC(N)=O)C(C)=C1	REAL250004808766	0	37	-1.0	-57.78	322.50	0.06	-57.72
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808767	0	34	-1.0	-62.71	306.24	-3.10	-65.81
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=NN1C	REAL250004808768	0	28	-1.0	-61.11	261.92	-4.33	-65.44
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808769	0	34	-1.0	-57.71	309.30	-2.83	-60.54
CC(NC(=O)C(C)(C)C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808770	0	37	-1.0	-55.35	322.30	-4.30	-59.65
CC(C)(C)C(=O)NCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808771	0	37	-1.0	-64.50	323.88	-4.50	-69.00
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004808772	0	31	-1.0	-56.01	287.99	-4.07	-60.08
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004808773	0	27	-1.0	-65.04	259.42	-3.76	-68.80
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004808774	0	27	-1.0	-74.94	265.68	-3.63	-78.57
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004808775	0	31	-1.0	-62.43	284.86	-1.03	-63.46
COC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004808776	0	33	-1.0	-62.05	303.76	-2.08	-64.13
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)=C1	REAL250004808777	0	31	-1.0	-61.60	279.40	-1.18	-62.78
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004808778	0	28	-1.0	-61.43	269.78	-1.86	-63.29
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808779	0	32	-1.0	-61.73	293.35	-1.38	-63.11
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004808780	0	28	-1.0	-63.39	263.38	-1.81	-65.20
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1C	REAL250004808781	0	31	-1.0	-64.17	280.35	-1.27	-65.44
NC(=O)CS(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004808782	0	28	-1.0	-56.95	278.00	-3.20	-60.15
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808783	0	32	-1.0	-62.63	291.13	-1.54	-64.17
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004808784	0	32	-1.0	-60.66	293.86	-2.59	-63.25
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004808785	0	37	-1.0	-57.45	306.53	-0.91	-58.36
NC(=O)CS(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004808786	0	31	-1.0	-58.49	297.48	-1.21	-59.70
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004808787	0	31	-1.0	-62.10	294.79	-1.42	-63.52
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004808788	0	31	-1.0	-61.51	287.74	-1.98	-63.49
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004808789	0	31	-1.0	-62.52	293.80	-1.48	-64.00
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004808790	0	27	-1.0	-59.35	267.07	-4.12	-63.47
NC(=O)CS(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004808791	0	31	-1.0	-67.71	291.09	-4.44	-72.15
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004808792	0	27	-1.0	-58.95	278.70	-2.89	-61.84
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004808793	0	25	-1.0	-60.93	263.25	-1.90	-62.83
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCN(C(N)=O)C1	REAL250004808794	0	34	-1.0	-63.78	294.21	-6.10	-69.88
CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C(C)O1	REAL250004808795	0	28	-1.0	-60.97	264.62	-2.99	-63.96
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808796	0	32	-1.0	-61.17	291.82	-0.85	-62.02
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004808797	0	32	-1.0	-61.91	294.68	-1.42	-63.33
N#CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808798	0	30	-1.0	-69.60	293.50	-1.70	-71.30
NC(=O)CS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004808799	0	29	-1.0	-58.61	279.68	-2.04	-60.65
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004808800	0	22	-1.0	-56.11	250.17	-2.92	-59.03
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004808801	0	32	-1.0	-60.85	295.69	-0.71	-61.56
CC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004808802	0	35	-1.0	-64.39	300.82	-3.55	-67.94
CC1=CC=CC2=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CN21	REAL250004808803	0	31	-1.0	-69.88	291.29	-1.65	-71.53
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808804	0	31	-1.0	-58.87	281.11	-1.41	-60.28
NC(=O)CS(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004808805	0	28	-1.0	-67.79	268.53	-3.27	-71.06
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004808806	0	32	-1.0	-64.28	287.53	-0.57	-64.85
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CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)CC(C)(C)C	REAL250004808890	0	39	-1.0	-57.46	312.38	-1.29	-58.75
CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C(C)N1C	REAL250004808891	0	32	-1.0	-67.65	286.36	-2.01	-69.66
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004808892	0	28	-1.0	-57.13	266.50	-2.97	-60.10
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004808893	0	28	-1.0	-56.61	275.98	-1.99	-58.60
CC(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004808894	0	37	-1.0	-62.16	323.09	0.21	-61.95
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CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808896	0	27	-1.0	-56.53	263.14	-3.71	-60.24
NC(=O)CS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004808897	0	32	-1.0	-62.01	298.83	-1.61	-63.62
NC(=O)CS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004808898	0	32	-1.0	-61.07	283.86	-2.60	-63.67
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808899	0	31	-1.0	-55.24	283.86	-5.54	-60.78
CC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808900	0	28	-1.0	-59.48	284.20	-3.91	-63.39
NC(=O)CS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004808901	0	28	-1.0	-56.37	266.74	-3.91	-60.28
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004808902	0	33	-1.0	-59.94	300.25	-2.06	-62.00
CN(CC(=O)[N-]S(=O)(=O)CC(N)=O)S(C)(=O)=O	REAL250004808903	0	29	-1.0	-54.09	278.72	-7.38	-61.47
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808904	0	28	-1.0	-66.41	260.61	-4.85	-71.26
NC(=O)CS(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004808905	0	35	-1.0	-58.90	317.45	-4.17	-63.07
CC(C)SCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808906	0	28	-1.0	-58.87	267.14	-2.92	-61.79
CCCCSCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808907	0	31	-1.0	-58.34	291.87	-1.97	-60.31
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004808908	0	25	-1.0	-61.85	252.93	-2.35	-64.20
CC1=CC(OCC(=O)[N-]S(=O)(=O)CC(N)=O)=NO1	REAL250004808909	0	28	-1.0	-62.36	273.10	-5.15	-67.51
CON=CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004808910	0	32	-1.0	-62.20	305.42	-2.36	-64.56
COC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808911	0	29	-1.0	-64.11	275.70	-2.01	-66.12
NC(=O)CS(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004808912	0	31	-1.0	-65.90	289.56	-2.82	-68.72
NC(=O)CS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004808913	0	33	-1.0	-65.56	301.07	-7.77	-73.33
CC(C)(C)SCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808914	0	31	-1.0	-59.51	283.74	-2.44	-61.95
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808915	0	30	-1.0	-58.55	281.48	-3.12	-61.67
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808916	0	34	-1.0	-54.42	301.74	-5.14	-59.56
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808917	0	30	-1.0	-57.07	284.56	-2.97	-60.04
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004808918	0	33	-1.0	-61.22	293.43	-3.36	-64.58
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808919	0	33	-1.0	-57.38	304.80	-2.34	-59.72
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004808920	0	28	-1.0	-79.79	268.62	-3.69	-83.48
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004808920	1	28	-1.0	-65.98	266.40	-3.70	-69.68
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004808921	0	22	-1.0	-54.02	247.86	-3.07	-57.09
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004808922	0	29	-1.0	-62.04	291.03	-2.52	-64.56
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NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004808926	0	31	-1.0	-59.44	286.13	-6.29	-65.73
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004808927	0	27	-1.0	-73.19	266.19	-1.02	-74.21
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004808928	0	27	-1.0	-62.99	270.17	-1.81	-64.80
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COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808930	0	29	-1.0	-68.25	269.30	-2.08	-70.33
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COC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1=CC=CC=C1	REAL250004808934	0	32	-1.0	-62.76	296.69	-1.85	-64.61
NC(=O)CS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004808935	0	34	-1.0	-58.93	307.24	-0.30	-59.23
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004808936	0	31	-1.0	-56.50	285.32	-4.31	-60.81
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NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004808938	0	28	-1.0	-69.45	270.71	-2.15	-71.60
CCCSCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808939	0	28	-1.0	-58.58	270.37	-2.75	-61.33
COC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC=N1	REAL250004808940	0	28	-1.0	-60.13	269.33	-5.76	-65.89
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004808941	0	24	-1.0	-56.83	254.01	-3.82	-60.65
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004808942	0	27	-1.0	-72.86	265.51	-7.97	-80.83
NC(=O)CS(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004808943	0	27	-1.0	-68.17	275.02	-2.77	-70.94
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004808944	0	28	-1.0	-68.17	267.34	-3.22	-71.39
NC(=O)CS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004808945	0	33	-1.0	-59.56	284.70	-1.01	-60.57
NC(=O)CS(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004808946	0	28	-1.0	-54.07	283.81	-3.41	-57.48
CC(=CC(=O)[N-]S(=O)(=O)CC(N)=O)C1=CC=CC=C1	REAL250004808947	0	32	-1.0	-58.96	294.31	-0.63	-59.59
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004808948	0	28	-1.0	-58.58	262.85	-3.74	-62.32
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CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)SC=C1	REAL250004808953	0	31	-1.0	-61.35	289.76	-1.64	-62.99
CCCCSC(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808954	0	34	-1.0	-59.57	310.32	-1.40	-60.97
NC(=O)CS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004808955	0	32	-1.0	-61.15	297.52	-0.41	-61.56
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NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004808958	0	27	-1.0	-57.61	270.54	-3.97	-61.58
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CC(C)COC(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808962	0	34	-1.0	-61.42	300.74	-2.47	-63.89
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CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004808964	0	28	-1.0	-57.99	276.46	-1.98	-59.97
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NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CS1	REAL250004808966	0	26	-1.0	-70.57	268.98	-6.78	-77.35
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808967	0	24	-1.0	-73.39	245.87	-7.77	-81.16
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004808968	0	32	-1.0	-64.79	284.46	-0.62	-65.41
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808969	0	34	-1.0	-63.86	305.98	-2.91	-66.77
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004808970	0	28	-1.0	-61.63	273.68	-4.94	-66.57
CCC1=NC(CC(=O)[N-]S(=O)(=O)CC(N)=O)=CS1	REAL250004808971	0	30	-1.0	-64.18	291.27	-3.27	-67.45
CC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)CC(N)=O)CC2)=C1	REAL250004808972	0	35	-1.0	-60.92	306.91	0.61	-60.31
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808973	0	32	-1.0	-61.65	290.57	-2.34	-63.99
CC1CCCCC1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808974	0	37	-1.0	-58.45	301.18	-1.17	-59.62
COCC1=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CS1	REAL250004808975	0	28	-1.0	-64.25	283.29	-5.90	-70.15
NC(=O)CS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004808976	0	35	-1.0	-57.02	303.77	-0.62	-57.64
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004808977	0	27	-1.0	-59.61	271.55	-3.95	-63.56
C=CCCOCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808978	0	29	-1.0	-60.06	273.23	-3.29	-63.35
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(=O)N1	REAL250004808979	0	28	-1.0	-73.99	266.17	-4.64	-78.63
COCCOCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808980	0	32	-1.0	-57.15	293.49	-5.57	-62.72
CC(C)(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1=CC=CC=C1	REAL250004808981	0	37	-1.0	-55.88	309.75	-0.41	-56.29
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808982	0	34	-1.0	-61.00	302.13	-2.38	-63.38
CC(C)CCOCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808983	0	34	-1.0	-60.04	299.48	-2.56	-62.60
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808984	0	37	-1.0	-60.93	319.70	-1.85	-62.78
COCCCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808985	0	31	-1.0	-56.72	281.01	-4.26	-60.98
CC(OCC1CCCO1)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808986	0	36	-1.0	-67.62	316.22	-3.47	-71.09
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004808987	0	28	-1.0	-63.95	279.48	-3.42	-67.37
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808988	0	32	-1.0	-60.98	293.45	-2.60	-63.58
CC1=C2OC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC2=CC=C1	REAL250004808989	0	31	-1.0	-62.38	292.88	-1.53	-63.91
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NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004808991	0	30	-1.0	-61.81	277.96	-3.18	-64.99
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004808992	0	24	-1.0	-60.28	250.06	-4.70	-64.98
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004808993	0	25	-1.0	-62.83	260.70	-4.19	-67.02
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004808994	0	30	-1.0	-59.23	288.56	-3.37	-62.60
CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1CCCCC1	REAL250004808995	0	40	-1.0	-57.17	319.04	-0.54	-57.71
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004808996	0	28	-1.0	-56.72	273.88	-7.41	-64.13
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004808997	0	25	-1.0	-54.87	249.96	-2.79	-57.66
CN1C=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)C=N1	REAL250004808998	0	28	-1.0	-60.65	267.17	-4.10	-64.75
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004808999	0	31	-1.0	-59.40	284.66	-2.89	-62.29
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809000	0	31	-1.0	-59.06	285.76	-1.22	-60.28
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004809001	0	34	-1.0	-58.80	277.30	-1.92	-60.72
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004809002	0	29	-1.0	-55.51	285.21	-1.50	-57.01
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004809003	0	25	-1.0	-66.66	252.83	-2.35	-69.01
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCOCC1	REAL250004809004	0	32	-1.0	-58.08	271.37	-4.37	-62.45
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1C	REAL250004809005	0	34	-1.0	-63.42	308.98	-2.94	-66.36
CC1CCCC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004809006	0	37	-1.0	-58.24	298.00	-1.26	-59.50
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1	REAL250004809007	0	28	-1.0	-60.19	274.13	-1.60	-61.79
CC(C)C1=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CS1	REAL250004809008	0	30	-1.0	-63.78	290.76	-3.62	-67.40
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1	REAL250004809009	0	28	-1.0	-56.68	281.08	-1.38	-58.06
CCCC(C)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809010	0	33	-1.0	-56.95	282.29	-2.12	-59.07
CC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809011	0	35	-1.0	-61.00	309.14	-0.26	-61.26
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809012	0	33	-1.0	-59.06	293.34	-2.76	-61.82
CC1=NN2C=CC=NC2=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809013	0	30	-1.0	-75.28	287.90	-3.12	-78.40
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004809014	0	33	-1.0	-59.77	289.56	-1.58	-61.35
CCC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004809015	0	37	-1.0	-59.74	324.17	0.06	-59.68
CCSC(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)C	REAL250004809016	0	34	-1.0	-60.48	300.67	-1.50	-61.98
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809017	0	36	-1.0	-57.06	299.45	-1.61	-58.67
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809018	0	42	-1.0	-56.98	346.79	0.22	-56.76
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809019	0	28	-1.0	-67.14	267.93	-1.75	-68.89
NC(=O)CS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004809020	0	32	-1.0	-64.47	290.42	-3.81	-68.28
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809021	0	34	-1.0	-59.44	302.91	-0.69	-60.13
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004809022	0	29	-1.0	-56.56	257.52	-4.71	-61.27
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CC1=CC=C(C(C)(C)C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004809024	0	37	-1.0	-61.00	318.38	-0.30	-61.30
CC(C)CCC(=O)NCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809025	0	37	-1.0	-53.80	323.87	-4.32	-58.12
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004809026	0	35	-1.0	-59.51	289.19	-1.34	-60.85
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004809027	0	29	-1.0	-62.71	278.77	-1.49	-64.20
NC(=O)CS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004809028	0	31	-1.0	-64.97	288.24	-3.11	-68.08
CCOCCOC(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809029	0	35	-1.0	-63.64	314.62	-3.73	-67.37
COC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)SC=C1	REAL250004809030	0	26	-1.0	-69.17	261.36	-3.35	-72.52
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004809031	0	34	-1.0	-59.86	302.70	-0.70	-60.56
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1Cl	REAL250004809032	0	28	-1.0	-58.88	277.40	-1.38	-60.26
CN1C=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C1=O	REAL250004809033	0	28	-1.0	-76.74	264.93	-3.34	-80.08
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004809034	0	28	-1.0	-68.52	276.13	-1.54	-70.06
CCC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1=CC=CC=C1	REAL250004809035	0	37	-1.0	-57.79	319.56	-0.04	-57.83
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CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809045	0	36	-1.0	-57.62	302.57	-1.64	-59.26
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C=CCOCCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809153	0	32	-1.0	-59.39	294.27	-3.50	-62.89
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004809154	0	38	-1.0	-60.16	318.33	-0.21	-60.37
CC(C)CC(=O)NCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809155	0	37	-1.0	-64.36	323.67	-4.39	-68.75
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004809156	0	30	-1.0	-66.38	277.77	-2.05	-68.43
NC(=O)CS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004809157	0	24	-1.0	-52.03	243.97	-3.71	-55.74
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004809158	0	37	-1.0	-58.10	295.92	-1.26	-59.36
CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1=CN(C)N=C1	REAL250004809159	0	31	-1.0	-63.10	286.11	-3.55	-66.65
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809160	0	39	-1.0	-59.44	323.49	-0.85	-60.29
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004809161	0	28	-1.0	-58.06	266.49	-3.13	-61.19
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809162	0	36	-1.0	-58.03	292.54	-1.83	-59.86
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004809163	0	35	-1.0	-57.01	297.59	-3.29	-60.30
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809164	0	27	-1.0	-63.64	253.85	-3.75	-67.39
CN1N=CC2=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CN=C21	REAL250004809165	0	30	-1.0	-58.13	286.45	-3.34	-61.47
NC(=O)CS(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004809166	0	36	-1.0	-55.48	312.97	-4.56	-60.04
CC1(C)C(C(=O)[N-]S(=O)(=O)CC(N)=O)C1(C)C	REAL250004809167	0	34	-1.0	-59.57	286.56	-1.28	-60.85
CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C(F)C=C1F	REAL250004809168	0	28	-1.0	-60.65	273.20	-1.72	-62.37
CC1=NOC(C(F)F)=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809169	0	27	-1.0	-59.85	276.28	-3.43	-63.28
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004809170	0	32	-1.0	-57.08	281.03	-4.06	-61.14
N#CC1=CSC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809171	0	23	-1.0	-59.16	254.10	-3.15	-62.31
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809172	0	34	-1.0	-58.89	303.11	-2.45	-61.34
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=NN1C	REAL250004809173	0	34	-1.0	-68.33	305.26	-3.09	-71.42
COC1=CSC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809174	0	26	-1.0	-60.88	263.65	-4.22	-65.10
CC(=O)N1CCC(C)(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004809175	0	35	-1.0	-61.22	305.11	-3.88	-65.10
CC(C)CCCCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809176	0	39	-1.0	-57.12	329.40	-0.48	-57.60
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004809177	0	31	-1.0	-57.62	288.42	-2.15	-59.77
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809178	0	28	-1.0	-61.87	270.00	-5.85	-67.72
NC(=O)CS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004809179	0	30	-1.0	-63.77	274.37	-5.20	-68.97
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004809180	0	32	-1.0	-60.97	280.14	-1.66	-62.63
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004809181	0	25	-1.0	-53.58	244.31	-3.42	-57.00
COCCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCCC1	REAL250004809182	0	38	-1.0	-59.39	314.77	-2.15	-61.54
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809183	0	36	-1.0	-61.02	290.87	-2.23	-63.25
COCCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCC1	REAL250004809184	0	35	-1.0	-60.25	301.13	-3.48	-63.73
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004809185	0	37	-1.0	-61.80	320.58	0.09	-61.71
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004809186	0	25	-1.0	-65.20	262.71	-1.93	-67.13
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004809187	0	28	-1.0	-57.25	276.22	-1.78	-59.03
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004809188	0	28	-1.0	-55.31	277.07	-1.77	-57.08
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004809189	0	28	-1.0	-62.16	274.99	-1.84	-64.00
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004809190	0	35	-1.0	-61.41	317.54	0.37	-61.04
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004809191	0	28	-1.0	-61.32	276.10	-1.79	-63.11
CC(C)CC(C)OCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809192	0	40	-1.0	-55.65	339.61	-1.98	-57.63
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004809193	0	32	-1.0	-61.65	278.47	-3.03	-64.68
CCN(CC)C(=O)CCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809194	0	37	-1.0	-57.85	323.50	-2.68	-60.53
COC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC=C1F	REAL250004809195	0	29	-1.0	-57.71	277.66	-3.11	-60.82
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809196	0	28	-1.0	-58.72	280.11	-1.31	-60.03
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCCO1	REAL250004809197	0	29	-1.0	-60.60	259.06	-4.71	-65.31
CCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)COC1	REAL250004809198	0	29	-1.0	-59.23	259.55	-4.97	-64.20
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCCC1	REAL250004809199	0	40	-1.0	-59.48	314.92	-0.69	-60.17
COCC(C)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809200	0	31	-1.0	-58.40	275.51	-4.43	-62.83
CCCCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)C	REAL250004809201	0	42	-1.0	-58.13	338.66	0.36	-57.77
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809202	0	31	-1.0	-59.03	282.62	-2.70	-61.73
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004809203	0	27	-1.0	-58.51	259.19	-3.67	-62.18
CCOCCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCC1	REAL250004809204	0	38	-1.0	-60.64	322.99	-2.52	-63.16
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809205	0	37	-1.0	-59.09	300.48	-1.44	-60.53
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809206	0	31	-1.0	-60.92	276.54	-1.15	-62.07
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004809207	0	29	-1.0	-57.77	263.42	-6.32	-64.09
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809208	0	29	-1.0	-54.47	277.33	-5.49	-59.96
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809209	0	27	-1.0	-59.28	253.22	-3.67	-62.95
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004809210	0	28	-1.0	-56.00	281.35	-3.75	-59.75
CC1=CC(F)=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1F	REAL250004809211	0	28	-1.0	-61.49	273.20	-1.71	-63.20
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809212	0	33	-1.0	-65.01	297.93	-2.54	-67.55
CCC(CC)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809213	0	33	-1.0	-57.77	274.93	-2.37	-60.14
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004809214	0	24	-1.0	-55.36	243.37	-4.19	-59.55
CCCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCC1	REAL250004809215	0	34	-1.0	-61.43	288.95	-1.78	-63.21
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809216	0	27	-1.0	-59.51	258.40	-3.61	-63.12
CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC=C1Cl	REAL250004809217	0	28	-1.0	-57.91	277.40	-1.38	-59.29
CC1CCC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004809218	0	34	-1.0	-57.94	287.67	-1.65	-59.59
CC1CCC(=CC(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004809219	0	32	-1.0	-60.27	279.65	-1.67	-61.94
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004809220	0	26	-1.0	-54.23	249.12	-3.30	-57.53
NC(=O)CS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004809221	0	32	-1.0	-56.16	298.70	-4.08	-60.24
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004809222	0	27	-1.0	-60.37	259.74	-3.68	-64.05
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004809222	1	27	-1.0	-62.66	260.36	-4.07	-66.73
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004809223	0	32	-1.0	-56.08	284.06	-1.96	-58.04
CCOC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C(C)C	REAL250004809224	0	37	-1.0	-60.21	312.93	-2.22	-62.43
NC(=O)CS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004809225	0	31	-1.0	-66.53	290.30	-3.67	-70.20
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809226	0	28	-1.0	-62.65	267.41	-3.08	-65.73
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809227	0	30	-1.0	-54.93	276.14	-3.55	-58.48
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809228	0	32	-1.0	-57.51	285.37	-1.23	-58.74
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004809229	0	28	-1.0	-60.85	278.84	-1.11	-61.96
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004809230	0	29	-1.0	-61.28	284.82	-1.23	-62.51
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004809231	0	25	-1.0	-55.10	265.12	-1.90	-57.00
CCC1CCC(C(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004809232	0	32	-1.0	-63.56	282.58	-2.84	-66.40
CCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCCC1	REAL250004809233	0	34	-1.0	-59.35	280.00	-1.18	-60.53
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCC1	REAL250004809234	0	37	-1.0	-59.23	299.29	-1.15	-60.38
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1F	REAL250004809235	0	28	-1.0	-68.03	266.83	-1.79	-69.82
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809236	0	30	-1.0	-63.47	271.82	-3.06	-66.53
NC(=O)CS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004809237	0	32	-1.0	-57.77	282.50	-0.87	-58.64
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809238	0	32	-1.0	-58.33	298.66	-2.86	-61.19
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=C1	REAL250004809239	0	27	-1.0	-64.20	259.26	-3.72	-67.92
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004809240	0	28	-1.0	-60.71	267.02	-2.93	-63.64
NC(=O)CS(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004809241	0	25	-1.0	-57.79	267.78	-3.12	-60.91
CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)C	REAL250004809242	0	36	-1.0	-57.66	297.04	-0.98	-58.64
CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC(C)=C1F	REAL250004809243	0	31	-1.0	-58.22	288.95	-1.14	-59.36
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809244	0	32	-1.0	-64.30	286.57	-1.13	-65.43
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809245	0	28	-1.0	-57.53	274.73	-1.34	-58.87
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809246	0	31	-1.0	-67.13	288.84	-3.75	-70.88
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809247	0	28	-1.0	-66.52	266.99	-4.67	-71.19
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=N1	REAL250004809248	0	31	-1.0	-56.77	290.93	-4.82	-61.59
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809249	0	40	-1.0	-58.69	322.42	-0.60	-59.29
CN(CC(=O)[N-]S(=O)(=O)CC(N)=O)C(=O)C1CC1	REAL250004809250	0	32	-1.0	-66.60	292.67	-3.29	-69.89
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809251	0	36	-1.0	-57.99	301.86	-0.77	-58.76
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1Cl	REAL250004809252	0	28	-1.0	-63.08	273.22	-1.43	-64.51
CC1(CC(=O)[N-]S(=O)(=O)CC(N)=O)CCCCC1	REAL250004809253	0	37	-1.0	-56.66	292.13	-1.46	-58.12
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC=C21	REAL250004809254	0	31	-1.0	-71.50	290.28	-1.14	-72.64
NC(=O)CS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004809255	0	24	-1.0	-60.02	249.25	-3.16	-63.18
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809256	0	31	-1.0	-56.44	276.37	-4.47	-60.91
CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1CCOCC1	REAL250004809257	0	35	-1.0	-57.50	291.75	-3.58	-61.08
CN(CC(=O)[N-]S(=O)(=O)CC(N)=O)CC1=CC=CC=C1	REAL250004809258	0	36	-1.0	-58.59	315.05	-2.84	-61.43
C=CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1=CC=CC=C1	REAL250004809259	0	35	-1.0	-56.71	313.68	-0.10	-56.81
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1F	REAL250004809260	0	28	-1.0	-69.88	276.31	-1.95	-71.83
NC(=O)CS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004809261	0	27	-1.0	-58.02	268.07	-2.83	-60.85
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809262	0	31	-1.0	-57.90	289.27	-2.23	-60.13
CSC(C)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809263	0	28	-1.0	-59.46	264.90	-3.09	-62.55
CCN(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1=CC=CC=C1	REAL250004809264	0	36	-1.0	-59.80	316.97	-0.71	-60.51
CC1=CN2C(C(=O)[N-]S(=O)(=O)CC(N)=O)=CN=C2C=C1	REAL250004809265	0	31	-1.0	-66.81	287.76	-1.23	-68.04
CN1C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C(F)F)=N1	REAL250004809266	0	28	-1.0	-68.10	276.23	-3.99	-72.09
COCCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809267	0	32	-1.0	-59.74	290.91	-3.84	-63.58
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=N1	REAL250004809268	0	30	-1.0	-60.56	284.40	-4.65	-65.21
NC(=O)CS(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004809269	0	33	-1.0	-64.11	291.18	-1.01	-65.12
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809270	0	28	-1.0	-55.83	264.39	-1.79	-57.62
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CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004809293	0	30	-1.0	-60.60	282.48	-2.07	-62.67
CCC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004809294	0	33	-1.0	-63.36	305.01	-1.19	-64.55
CC(=O)CCCCCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809295	0	38	-1.0	-61.06	335.03	-1.07	-62.13
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CCCC(CCC)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809328	0	39	-1.0	-58.44	318.01	-0.87	-59.31
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CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809332	0	33	-1.0	-59.72	288.15	-2.72	-62.44
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COCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809336	0	29	-1.0	-62.50	265.41	-3.66	-66.16
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)=N1	REAL250004809337	0	29	-1.0	-54.51	270.19	-3.92	-58.43
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004809338	0	27	-1.0	-59.07	259.06	-6.55	-65.62
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CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809340	0	34	-1.0	-59.48	298.44	-0.86	-60.34
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CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809344	0	31	-1.0	-63.18	285.99	-3.49	-66.67
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CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809346	0	21	-1.0	-50.88	236.17	-3.71	-54.59
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NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004809349	0	30	-1.0	-57.44	280.58	-2.87	-60.31
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004809350	0	30	-1.0	-62.16	277.73	-2.17	-64.33
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004809351	0	30	-1.0	-61.92	283.09	-2.10	-64.02
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809352	0	33	-1.0	-65.61	298.29	-1.97	-67.58
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1F	REAL250004809353	0	29	-1.0	-70.53	275.81	-3.11	-73.64
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004809354	0	37	-1.0	-59.79	300.49	-1.45	-61.24
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004809355	0	28	-1.0	-59.90	274.22	-4.11	-64.01
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CN=CC(F)=C1	REAL250004809356	0	30	-1.0	-54.75	287.01	-2.80	-57.55
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004809357	0	25	-1.0	-56.29	264.54	-1.91	-58.20
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004809358	0	28	-1.0	-62.62	269.24	-1.08	-63.70
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004809358	1	29	0.0	-76.29	272.67	-0.58	-76.87
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809359	0	29	-1.0	-54.28	274.39	-6.88	-61.16
CC(C)(C)SCCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809360	0	37	-1.0	-59.09	326.91	-0.88	-59.97
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004809361	0	30	-1.0	-61.66	278.11	-2.17	-63.83
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004809362	0	30	-1.0	-65.93	278.65	-2.03	-67.96
CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1CCCC1	REAL250004809363	0	32	-1.0	-62.32	276.84	-1.55	-63.87
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004809364	0	30	-1.0	-56.49	280.62	-2.85	-59.34
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004809365	0	30	-1.0	-60.18	279.93	-2.86	-63.04
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC2=N1	REAL250004809366	0	30	-1.0	-62.70	287.90	-3.39	-66.09
C=C(C)C(CC(=O)[N-]S(=O)(=O)CC(N)=O)OCC	REAL250004809367	0	35	-1.0	-59.71	312.25	-2.17	-61.88
NC(=O)CS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004809368	0	35	-1.0	-60.43	313.75	0.14	-60.29
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809369	0	36	-1.0	-56.60	289.81	-1.80	-58.40
CC1=C(CCC(=O)[N-]S(=O)(=O)CC(N)=O)C=NN1C	REAL250004809370	0	34	-1.0	-59.67	306.03	-2.90	-62.57
COC1CCC(CC(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809371	0	38	-1.0	-58.63	314.57	-2.50	-61.13
CC1CC(C(=O)[N-]S(=O)(=O)CC(N)=O)CCO1	REAL250004809372	0	32	-1.0	-59.06	278.74	-3.97	-63.03
CC1=C(C=CC(=O)[N-]S(=O)(=O)CC(N)=O)C=NN1C	REAL250004809373	0	32	-1.0	-63.73	296.10	-3.10	-66.83
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CN=C21	REAL250004809374	0	30	-1.0	-66.06	285.35	-1.98	-68.04
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004809375	0	32	-1.0	-61.04	300.32	-1.59	-62.63
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004809376	0	25	-1.0	-58.26	249.39	-3.87	-62.13
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC=N1	REAL250004809377	0	32	-1.0	-61.44	292.21	-2.64	-64.08
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004809378	0	27	-1.0	-65.10	263.39	-3.70	-68.80
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004809378	1	27	-1.0	-54.24	262.39	-3.49	-57.73
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NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004809490	0	34	-1.0	-65.04	300.55	-1.90	-66.94
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004809491	0	28	-1.0	-61.15	254.39	-2.90	-64.05
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809492	0	29	-1.0	-59.00	276.41	-1.63	-60.63
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004809493	0	31	-1.0	-57.26	277.63	-2.21	-59.47
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1C#N	REAL250004809494	0	29	-1.0	-61.07	281.94	-1.58	-62.65
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CN=C21	REAL250004809495	0	29	-1.0	-72.02	279.96	-4.66	-76.68
CCOCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809496	0	32	-1.0	-62.59	287.26	-2.67	-65.26
CC1CC(C)C(C(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004809497	0	32	-1.0	-63.83	275.88	-2.71	-66.54
NC(=O)CS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004809498	0	26	-1.0	-60.11	264.09	-3.12	-63.23
CCC1CCCCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809499	0	37	-1.0	-58.16	294.51	-1.37	-59.53
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809500	0	36	-1.0	-60.50	296.43	-1.94	-62.44
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004809501	0	34	-1.0	-56.96	290.29	-1.85	-58.81
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004809502	0	38	0.0	-66.93	314.71	-1.11	-68.04
NC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004809503	0	25	-1.0	-57.96	247.47	-3.19	-61.15
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004809504	0	25	-1.0	-54.82	271.62	-2.16	-56.98
CCCCC(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809505	0	33	-1.0	-58.31	286.01	-2.04	-60.35
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C2CC2)=N1	REAL250004809506	0	33	-1.0	-56.61	300.95	-2.25	-58.86
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809507	0	28	-1.0	-58.69	271.85	-1.42	-60.11
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004809508	0	32	-1.0	-58.71	270.12	-4.08	-62.79
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809509	0	31	-1.0	-60.40	266.89	-3.78	-64.18
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809510	0	27	-1.0	-65.22	268.79	-4.19	-69.41
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C(C#N)O1	REAL250004809511	0	26	-1.0	-52.44	263.41	-3.28	-55.72
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004809512	0	31	-1.0	-55.39	280.72	-2.07	-57.46
NC(=O)CS(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004809513	0	38	-1.0	-57.66	319.17	-2.53	-60.19
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004809514	0	35	-1.0	-63.76	307.70	0.10	-63.66
COC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1=CN(C)N=C1	REAL250004809515	0	32	-1.0	-65.69	300.21	-4.10	-69.79
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809516	0	31	-1.0	-62.89	269.32	-3.81	-66.70
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC=C1C	REAL250004809517	0	33	-1.0	-58.66	298.51	-1.40	-60.06
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004809518	0	28	-1.0	-58.25	272.68	-2.91	-61.16
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004809519	0	28	-1.0	-55.95	261.21	-2.82	-58.77
CC1=NC(CC(=O)[N-]S(=O)(=O)CC(N)=O)=C(C)S1	REAL250004809520	0	30	-1.0	-62.09	290.60	-3.49	-65.58
CC1=CSC(CCC(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809521	0	30	-1.0	-57.94	292.34	-3.38	-61.32
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC(N)=O)[NH+](C)C	REAL250004809522	0	36	0.0	-51.17	284.14	-2.63	-53.80
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC(N)=O)N(C)C	REAL250004809522	1	35	-1.0	-56.35	285.79	-4.61	-60.96
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004809523	0	29	-1.0	-56.29	278.19	-3.86	-60.15
CC(C)C(C(=O)[N-]S(=O)(=O)CC(N)=O)C1=CC=CN=C1	REAL250004809524	0	36	-1.0	-60.82	310.79	-1.38	-62.20
CCC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CO1	REAL250004809525	0	28	-1.0	-61.32	264.20	-3.04	-64.36
CC1C(C(=O)[N-]S(=O)(=O)CC(N)=O)C1C1=CC=CC=C1	REAL250004809526	0	35	-1.0	-60.73	308.19	-0.07	-60.80
CC(C)(CC(=O)[N-]S(=O)(=O)CC(N)=O)C(F)(F)F	REAL250004809527	0	30	-1.0	-49.86	272.48	-2.83	-52.69
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004809528	0	28	-1.0	-68.76	279.03	-3.64	-72.40
NC(=O)CS(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004809529	0	31	-1.0	-61.23	289.23	-5.24	-66.47
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004809530	0	32	-1.0	-59.54	275.18	-4.02	-63.56
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004809531	0	29	-1.0	-58.74	274.73	-4.72	-63.46
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CN1C	REAL250004809532	0	29	-1.0	-66.89	266.34	-2.52	-69.41
CC1=NC2=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC=C2O1	REAL250004809533	0	30	-1.0	-64.62	285.56	-4.81	-69.43
CC1=NC2=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CC=C2O1	REAL250004809534	0	30	-1.0	-74.61	285.16	-4.60	-79.21
CC(C)(C(=O)[N-]S(=O)(=O)CC(N)=O)C1CCOCC1	REAL250004809535	0	38	-1.0	-60.18	303.38	-3.26	-63.44
CC1COCCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809536	0	32	-1.0	-58.51	274.18	-4.22	-62.73
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004809537	0	38	-1.0	-60.11	300.88	-0.95	-61.06
CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=NS1	REAL250004809538	0	24	-1.0	-62.27	248.91	-4.31	-66.58
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CO1	REAL250004809539	0	31	-1.0	-62.03	284.19	-2.41	-64.44
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809540	0	30	-1.0	-59.63	279.88	-2.85	-62.48
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004809541	0	24	-1.0	-54.49	253.81	-3.84	-58.33
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809542	0	33	-1.0	-65.10	293.07	-2.09	-67.19
NC(=O)CS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004809543	0	28	-1.0	-61.59	272.68	-5.74	-67.33
CSC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCC1	REAL250004809544	0	29	-1.0	-57.54	272.84	-2.45	-59.99
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004809545	0	27	-1.0	-56.04	270.11	-3.90	-59.94
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004809546	0	31	-1.0	-58.23	289.14	-1.78	-60.01
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004809547	0	31	-1.0	-68.33	289.98	-2.61	-70.94
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CN21	REAL250004809548	0	32	-1.0	-54.66	288.93	-2.06	-56.72
NC(=O)CS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004809549	0	28	-1.0	-57.37	272.88	-4.52	-61.89
NC(=O)CS(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004809550	0	37	-1.0	-56.61	312.64	-0.88	-57.49
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809551	0	33	-1.0	-55.11	291.17	-2.58	-57.69
COC1CCCC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004809552	0	38	-1.0	-61.75	314.57	-2.50	-64.25
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004809553	0	29	-1.0	-57.81	276.03	-1.27	-59.08
NC(=O)CS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004809554	0	30	-1.0	-59.46	269.67	-4.54	-64.00
NC(=O)CS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004809555	0	27	-1.0	-59.99	251.47	-5.44	-65.43
CC(C)CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809556	0	37	-1.0	-61.83	315.54	0.06	-61.77
COC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1CC1	REAL250004809557	0	29	-1.0	-61.86	264.59	-3.33	-65.19
CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC=N1	REAL250004809558	0	27	-1.0	-58.88	258.74	-3.64	-62.52
CC(C)(C(=O)[N-]S(=O)(=O)CC(N)=O)C(F)F	REAL250004809559	0	27	-1.0	-55.09	254.39	-3.49	-58.58
CC(C)(C)N1C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=N1	REAL250004809560	0	33	-1.0	-61.46	301.51	-4.32	-65.78
CC1CCC(OCC(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809561	0	38	-1.0	-62.50	319.58	-1.30	-63.80
CN1N=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1C#N	REAL250004809562	0	26	-1.0	-60.54	264.74	-4.69	-65.23
COC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCCC1	REAL250004809563	0	32	-1.0	-58.70	273.96	-4.06	-62.76
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809564	0	30	-1.0	-65.80	283.04	-1.65	-67.45
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809565	0	31	-1.0	-70.74	286.77	-3.34	-74.08
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809566	0	34	-1.0	-59.75	291.47	-2.25	-62.00
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004809567	0	32	-1.0	-61.33	298.90	-5.11	-66.44
CC(C)(C)OC(=O)CCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809568	0	36	-1.0	-55.25	314.72	-2.05	-57.30
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809569	0	27	-1.0	-57.27	264.84	-7.75	-65.02
NC(=O)CS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004809570	0	29	-1.0	-57.39	258.58	-4.84	-62.23
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004809571	0	22	-1.0	-60.28	239.39	-4.02	-64.30
CSC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809572	0	26	-1.0	-57.51	259.35	-3.02	-60.53
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(Cl)=C1	REAL250004809573	0	28	-1.0	-62.21	275.90	-1.33	-63.54
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)N=C1	REAL250004809574	0	31	-1.0	-64.06	287.39	-4.25	-68.31
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809575	0	37	0.0	-77.11	320.32	-0.57	-77.68
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004809576	0	28	-1.0	-56.93	273.73	-4.96	-61.89
CCC(C)CCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809577	0	33	-1.0	-57.50	283.14	-2.16	-59.66
CCOC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCCC1	REAL250004809578	0	35	-1.0	-58.71	295.67	-3.08	-61.79
NC(=O)CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CO1	REAL250004809579	0	29	-1.0	-67.25	280.47	-6.98	-74.23
CC[C@H](C)[C@H](NC(C)=O)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809580	0	37	-1.0	-69.20	311.35	-2.90	-72.10
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004809581	0	29	-1.0	-64.31	269.79	-2.65	-66.96
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004809582	0	30	-1.0	-63.33	276.35	-4.54	-67.87
CCC1OCCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809583	0	32	-1.0	-59.27	275.88	-4.11	-63.38
CC1=CN=C(COCC(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004809584	0	31	-1.0	-66.48	296.24	-6.07	-72.55
COCC1=NC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004809585	0	28	-1.0	-60.05	283.73	-5.66	-65.71
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809586	0	29	-1.0	-59.39	263.90	-4.90	-64.29
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=C(C(C)C)O1	REAL250004809587	0	33	-1.0	-61.68	303.09	-5.14	-66.82
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809588	0	39	-1.0	-57.14	324.07	-0.86	-58.00
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809589	0	37	-1.0	-59.42	315.67	-2.93	-62.35
CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CS1	REAL250004809590	0	25	-1.0	-62.17	255.00	-2.79	-64.96
CC1=COC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1C	REAL250004809591	0	28	-1.0	-61.62	263.63	-3.26	-64.88
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004809592	0	32	-1.0	-60.66	292.26	-0.53	-61.19
NC(=O)CS(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004809593	0	38	-1.0	-59.38	315.13	0.07	-59.31
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004809594	0	22	-1.0	-60.60	246.87	-3.06	-63.66
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C(C(C)C)O1	REAL250004809595	0	34	-1.0	-60.81	308.49	-1.54	-62.35
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004809596	0	31	-1.0	-62.17	292.27	-1.53	-63.70
CN1N=CC=C1COCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809597	0	32	-1.0	-64.31	299.66	-3.92	-68.23
COCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCC1	REAL250004809598	0	32	-1.0	-62.25	280.88	-3.45	-65.70
CC1=NC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809599	0	27	-1.0	-54.35	270.09	-3.24	-57.59
CCCC1=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CO1	REAL250004809600	0	30	-1.0	-60.93	284.19	-5.78	-66.71
NC(=O)CS(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004809601	0	31	-1.0	-61.10	294.31	-5.01	-66.11
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004809602	0	29	0.0	-67.95	272.41	-0.58	-68.53
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004809602	1	28	-1.0	-57.36	268.99	-1.09	-58.45
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809603	0	28	-1.0	-63.00	268.57	-3.13	-66.13
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004809604	0	29	-1.0	-60.33	273.14	-3.97	-64.30
COC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCOCC1	REAL250004809605	0	33	-1.0	-59.34	272.71	-3.95	-63.29
COCC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)SC=N1	REAL250004809606	0	28	-1.0	-61.35	278.79	-5.80	-67.15
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004809607	0	33	-1.0	-63.73	297.09	-0.09	-63.82
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)OC=C1	REAL250004809608	0	31	-1.0	-62.97	283.19	-2.60	-65.57
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809609	0	31	-1.0	-56.43	284.55	-2.62	-59.05
COCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809610	0	32	-1.0	-66.16	298.17	-5.17	-71.33
CN1N=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1Cl	REAL250004809611	0	25	-1.0	-61.35	261.83	-4.46	-65.81
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2S1	REAL250004809612	0	27	-1.0	-58.23	274.93	-2.91	-61.14
CC1(C=CC(=O)[N-]S(=O)(=O)CC(N)=O)CCOCC1	REAL250004809613	0	36	-1.0	-60.65	301.98	-3.21	-63.86
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004809614	0	32	-1.0	-64.15	283.93	-2.15	-66.30
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC=CCC1	REAL250004809615	0	32	-1.0	-58.74	274.71	-2.08	-60.82
CC1CC2=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C2O1	REAL250004809616	0	33	-1.0	-71.92	297.85	-1.03	-72.95
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C(C)C)=N1	REAL250004809617	0	36	-1.0	-60.89	317.97	-1.84	-62.73
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004809618	0	31	-1.0	-60.88	294.25	-3.85	-64.73
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2S1	REAL250004809619	0	27	-1.0	-61.90	274.94	-3.03	-64.93
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004809620	0	30	-1.0	-62.00	282.97	-1.98	-63.98
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C2=C1CCC2	REAL250004809621	0	35	-1.0	-65.31	304.82	0.00	-65.31
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CS1	REAL250004809622	0	25	-1.0	-60.69	251.28	-2.86	-63.55
CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=NN1C(C)C	REAL250004809623	0	34	-1.0	-69.04	307.36	-2.78	-71.82
CN1N=CC(CCC(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809624	0	30	-1.0	-58.62	282.61	-4.92	-63.54
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809625	0	30	-1.0	-51.98	274.82	-1.98	-53.96
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004809626	0	32	-1.0	-57.90	275.95	-1.59	-59.49
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809627	0	31	-1.0	-61.83	291.18	-1.19	-63.02
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809628	0	33	-1.0	-57.34	302.04	-2.22	-59.56
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004809629	0	29	-1.0	-55.30	275.38	-3.08	-58.38
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)OC(C(C)C)=N1	REAL250004809630	0	33	-1.0	-58.77	301.37	-5.19	-63.96
CC(C)CC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809631	0	42	-1.0	-58.22	336.19	0.26	-57.96
NC(=O)CS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004809632	0	33	-1.0	-66.52	301.65	-1.81	-68.33
CC(C)(C(=O)[N-]S(=O)(=O)CC(N)=O)C1CCC1	REAL250004809633	0	34	-1.0	-60.40	283.40	-1.98	-62.38
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC12CCSCC2	REAL250004809634	0	33	-1.0	-58.76	294.07	-1.46	-60.22
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)SC=N1	REAL250004809635	0	30	-1.0	-59.29	286.43	-3.50	-62.79
CC1=NC2=CC=NN2C=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809636	0	30	-1.0	-56.97	280.44	-2.28	-59.25
NC(=O)CS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004809637	0	22	-1.0	-56.26	240.56	-4.04	-60.30
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)CC(N)=O)N=N1	REAL250004809638	0	29	-1.0	-62.30	284.36	-5.35	-67.65
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809639	0	34	-1.0	-59.66	298.39	-1.33	-60.99
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004809640	0	32	-1.0	-61.73	288.06	-5.41	-67.14
CC1CCC(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1C	REAL250004809641	0	37	-1.0	-59.54	297.52	-1.46	-61.00
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809642	0	30	-1.0	-56.26	273.37	-4.23	-60.49
COC1COCCC1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809643	0	36	-1.0	-57.48	306.91	-4.96	-62.44
CC(C)CCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809644	0	33	-1.0	-57.52	286.40	-2.04	-59.56
CCCC1CCCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809645	0	37	-1.0	-60.63	309.82	-0.90	-61.53
CN1N=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1Cl	REAL250004809646	0	25	-1.0	-58.55	260.12	-4.45	-63.00
CC(C)(CCC(=O)[N-]S(=O)(=O)CC(N)=O)[N+](=O)[O-]	REAL250004809647	0	32	-1.0	-59.66	287.72	-2.83	-62.49
CC(C)(C)C(=O)CCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809648	0	38	-1.0	-66.17	327.91	-1.58	-67.75
N#CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CS1	REAL250004809649	0	23	-1.0	-58.84	253.77	-3.07	-61.91
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004809650	0	35	-1.0	-64.13	298.89	-0.05	-64.18
CCC1CCCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809651	0	34	-1.0	-60.16	283.63	-1.85	-62.01
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004809652	0	30	-1.0	-58.79	274.05	-4.19	-62.98
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004809653	0	29	-1.0	-70.07	269.67	-3.97	-74.04
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809654	0	34	-1.0	-60.44	281.17	-1.64	-62.08
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C(C#N)N1	REAL250004809655	0	27	-1.0	-57.27	267.46	-3.87	-61.14
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004809656	0	29	-1.0	-64.22	270.10	-3.98	-68.20
CC(C)(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)(F)F	REAL250004809657	0	30	-1.0	-65.62	267.81	-3.09	-68.71
CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)(C)C	REAL250004809658	0	37	-1.0	-55.12	308.66	-3.86	-58.98
NC(=O)CS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004809659	0	26	-1.0	-58.67	259.45	-2.74	-61.41
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004809660	0	28	-1.0	-55.28	265.83	-2.51	-57.79
CN1C=CC(CCC(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809661	0	31	-1.0	-62.23	288.57	-3.39	-65.62
CC1=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)C=NN1C	REAL250004809662	0	31	-1.0	-61.52	285.67	-3.65	-65.17
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809663	0	28	-1.0	-56.47	274.69	-3.36	-59.83
COC1CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004809664	0	35	-1.0	-58.45	292.44	-3.52	-61.97
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809665	0	27	-1.0	-59.66	262.53	-5.60	-65.26
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809666	0	30	-1.0	-65.63	280.00	-7.90	-73.53
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C2CC2)=NO1	REAL250004809667	0	31	-1.0	-58.43	294.60	-2.12	-60.55
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004809668	0	28	-1.0	-66.28	273.93	-5.08	-71.36
CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809669	0	33	-1.0	-70.94	300.59	-2.34	-73.28
CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)(F)F	REAL250004809670	0	27	-1.0	-63.90	252.44	-3.45	-67.35
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809671	0	27	-1.0	-55.15	257.75	-4.86	-60.01
CC1=NC(C(C)C)=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809672	0	36	-1.0	-59.17	313.36	-1.84	-61.01
CC1=NC(C2CC2)=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809673	0	34	-1.0	-59.21	302.99	-1.63	-60.84
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC=C21	REAL250004809674	0	31	-1.0	-71.50	290.28	-1.14	-72.64
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809675	0	30	-1.0	-60.18	281.13	-5.05	-65.23
NC(=O)CS(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004809676	0	30	-1.0	-62.04	284.54	-3.10	-65.14
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CS1	REAL250004809677	0	27	-1.0	-68.75	276.87	-2.97	-71.72
NC(=O)CS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004809678	0	29	-1.0	-57.72	265.79	-2.23	-59.95
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004809679	0	35	-1.0	-59.81	282.66	-1.52	-61.33
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=NN2C=C1	REAL250004809680	0	31	-1.0	-69.21	290.13	-2.16	-71.37
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CN1C(C)C	REAL250004809681	0	35	-1.0	-66.45	307.24	-1.09	-67.54
NC(=O)CS(=O)(=O)[N-]C(=O)C(F)=CC1CCCCC1	REAL250004809682	0	35	-1.0	-55.87	306.31	-0.93	-56.80
CC1=CSC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809683	0	25	-1.0	-60.92	254.79	-2.88	-63.80
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004809684	0	31	-1.0	-62.48	290.99	-3.59	-66.07
CCCC(OC)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809685	0	31	-1.0	-59.60	280.11	-3.31	-62.91
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004809686	0	24	-1.0	-64.01	250.36	-3.90	-67.91
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004809687	0	28	-1.0	-63.87	269.00	-5.70	-69.57
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004809688	0	22	-1.0	-65.44	238.26	-3.49	-68.93
COCC(C)C(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809689	0	34	-1.0	-58.85	291.63	-3.96	-62.81
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004809690	0	30	-1.0	-69.03	278.01	-5.25	-74.28
COC(C)(C(=O)[N-]S(=O)(=O)CC(N)=O)C1CC1	REAL250004809691	0	32	-1.0	-57.05	273.55	-4.04	-61.09
COC1CCCCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809692	0	35	-1.0	-61.17	297.56	-2.40	-63.57
CC1=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C(C)O1	REAL250004809693	0	27	-1.0	-61.94	259.20	-6.53	-68.47
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004809694	0	25	-1.0	-57.79	260.91	-1.93	-59.72
CN1C=NN(CCC(=O)[N-]S(=O)(=O)CC(N)=O)C1=O	REAL250004809695	0	31	-1.0	-67.44	293.98	-2.92	-70.36
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004809696	0	29	-1.0	-62.10	275.72	-3.89	-65.99
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004809697	0	27	-1.0	-58.22	266.26	-3.92	-62.14
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004809698	0	27	-1.0	-56.31	270.51	-3.86	-60.17
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=N1	REAL250004809699	0	30	-1.0	-60.98	281.68	-4.89	-65.87
CC(C)(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1CC1	REAL250004809700	0	34	-1.0	-55.46	281.24	-1.82	-57.28
NC(=O)CS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004809701	0	32	-1.0	-66.19	284.82	-3.57	-69.76
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004809702	0	30	-1.0	-58.83	280.55	-5.79	-64.62
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004809703	0	26	-1.0	-61.72	269.51	-3.68	-65.40
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004809704	0	28	-1.0	-60.45	268.65	-5.64	-66.09
NC(=O)CS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004809705	0	31	-1.0	-57.48	271.25	-2.38	-59.86
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809706	0	25	-1.0	-60.77	258.78	-4.07	-64.84
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004809707	0	31	-1.0	-57.02	297.86	-1.20	-58.22
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004809708	0	32	-1.0	-63.31	282.07	-5.27	-68.58
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004809709	0	29	-1.0	-55.77	266.31	-2.59	-58.36
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004809710	0	27	-1.0	-65.23	260.64	-6.86	-72.09
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809711	0	30	-1.0	-61.55	289.52	-0.82	-62.37
COCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCOCC1	REAL250004809712	0	36	-1.0	-59.59	302.02	-4.81	-64.40
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=C1	REAL250004809713	0	33	-1.0	-63.12	298.21	-2.49	-65.61
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004809714	0	33	-1.0	-71.20	300.34	-0.41	-71.61
CCOC(=O)C(C)(C)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809715	0	36	-1.0	-53.15	313.07	-2.15	-55.30
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=CS1	REAL250004809716	0	30	-1.0	-63.75	285.50	-3.54	-67.29
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004809717	0	28	-1.0	-70.53	274.88	-4.30	-74.83
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809718	0	34	-1.0	-58.26	302.12	-0.62	-58.88
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809719	0	27	-1.0	-56.40	269.80	-3.75	-60.15
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004809720	0	28	-1.0	-58.62	270.20	-2.97	-61.59
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004809721	0	28	-1.0	-58.81	274.50	-3.77	-62.58
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N1	REAL250004809722	0	29	-1.0	-56.42	285.53	-4.33	-60.75
CN1C=NC2=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CN=C21	REAL250004809723	0	30	-1.0	-74.03	285.07	-1.86	-75.89
CN1C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C2CC2)=N1	REAL250004809724	0	32	-1.0	-64.94	296.03	-2.64	-67.58
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004809725	0	33	-1.0	-58.19	302.04	-5.02	-63.21
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)C=N1	REAL250004809726	0	30	-1.0	-59.32	280.80	-3.07	-62.39
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809727	0	34	-1.0	-61.57	292.67	-4.11	-65.68
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809728	0	31	-1.0	-65.63	287.71	-4.37	-70.00
CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1=CC=CC=N1	REAL250004809729	0	36	-1.0	-58.66	314.82	-1.66	-60.32
NC(=O)CS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)CC2	REAL250004809730	0	35	-1.0	-56.72	293.09	-1.48	-58.20
NC(=O)CS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004809731	0	26	-1.0	-57.36	244.48	-5.56	-62.92
NC(=O)CS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004809732	0	28	-1.0	-57.64	263.83	-2.76	-60.40
CCC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CN1C	REAL250004809733	0	32	-1.0	-67.77	287.83	-1.80	-69.57
NC(=O)CS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004809734	0	25	-1.0	-60.68	261.64	-3.94	-64.62
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004809735	0	31	-1.0	-57.11	276.84	-2.27	-59.38
CC1(CC(=O)[N-]S(=O)(=O)CC(N)=O)CCCC1	REAL250004809736	0	34	-1.0	-57.02	282.05	-1.85	-58.87
NC(=O)CS(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004809737	0	31	-1.0	-62.04	293.70	-3.37	-65.41
N#CCCCCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809738	0	31	-1.0	-62.84	289.69	-2.03	-64.87
NC(=O)CS(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004809739	0	28	-1.0	-57.05	269.70	-2.59	-59.64
CCOC1CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004809740	0	32	-1.0	-57.87	286.27	-3.63	-61.50
NC(=O)CS(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004809741	0	31	-1.0	-62.94	293.67	-3.39	-66.33
CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC(N)=O)C=N1	REAL250004809742	0	32	-1.0	-60.96	296.73	-2.71	-63.67
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004809743	0	31	-1.0	-59.32	287.15	-2.32	-61.64
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004809744	0	32	-1.0	-57.97	281.20	-5.64	-63.61
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004809745	0	30	-1.0	-55.53	279.13	-2.20	-57.73
NC(=O)CS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004809746	0	35	-1.0	-60.79	304.29	-1.92	-62.71
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004809747	0	33	-1.0	-57.96	282.44	-3.69	-61.65
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004809748	0	35	-1.0	-58.67	288.91	-1.04	-59.71
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C2CC2)=N1	REAL250004809749	0	34	-1.0	-61.23	305.53	-1.38	-62.61
CC1(C)CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809750	0	35	-1.0	-61.56	293.68	-1.32	-62.88
CC1CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809751	0	32	-1.0	-61.31	278.56	-1.66	-62.97
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=N1	REAL250004809752	0	26	-1.0	-62.02	254.49	-4.87	-66.89
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004809753	0	30	-1.0	-63.71	262.52	-4.43	-68.14
CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809754	0	34	-1.0	-59.98	305.50	-2.89	-62.87
CC(C)CCCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809755	0	36	-1.0	-57.07	307.90	-1.26	-58.33
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCCCO1	REAL250004809756	0	32	-1.0	-58.20	271.99	-3.96	-62.16
COCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCCC1	REAL250004809757	0	35	-1.0	-62.29	298.40	-2.92	-65.21
NC(=O)CS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004809758	0	31	-1.0	-61.84	273.15	-2.94	-64.78
CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=NC=C1C#N	REAL250004809759	0	28	-1.0	-56.72	278.06	-3.47	-60.19
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809760	0	30	-1.0	-56.67	271.18	-2.04	-58.71
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809761	0	34	-1.0	-61.58	290.02	-2.87	-64.45
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004809762	0	37	-1.0	-60.39	304.35	-1.37	-61.76
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004809763	0	30	-1.0	-60.61	283.29	-2.09	-62.70
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=C(Cl)S1	REAL250004809764	0	24	-1.0	-59.01	263.03	-4.36	-63.37
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809765	0	28	-1.0	-67.91	264.27	-4.16	-72.07
CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1=CN(C)N=C1	REAL250004809766	0	34	-1.0	-58.60	304.69	-2.82	-61.42
NC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004809767	0	32	-1.0	-60.67	292.27	-0.53	-61.20
CC1=CC=CC2=C1OC(C(=O)[N-]S(=O)(=O)CC(N)=O)C2	REAL250004809768	0	33	-1.0	-64.29	300.18	-1.12	-65.41
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004809769	0	24	-1.0	-55.44	253.71	-3.75	-59.19
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809770	0	39	-1.0	-58.77	320.73	-0.86	-59.63
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809771	0	36	-1.0	-58.80	299.08	-1.60	-60.40
CC(=O)C1=NC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004809772	0	26	-1.0	-55.41	273.50	-4.73	-60.14
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCC(=O)CC1	REAL250004809773	0	33	-1.0	-59.65	282.00	-2.94	-62.59
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004809774	0	32	-1.0	-68.59	287.64	-3.18	-71.77
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N(C)N=C1	REAL250004809775	0	28	-1.0	-58.13	259.28	-3.66	-61.79
COCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809776	0	34	-1.0	-56.54	289.14	-3.87	-60.41
CCCCCCOC(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809777	0	40	-1.0	-60.99	345.13	-0.82	-61.81
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004809778	0	31	-1.0	-62.20	271.28	-2.31	-64.51
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809779	0	30	-1.0	-64.94	280.08	-2.96	-67.90
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=C1C	REAL250004809780	0	30	-1.0	-65.73	276.46	-3.21	-68.94
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004809781	0	29	-1.0	-62.64	278.96	-3.99	-66.63
C[C@]1(C(=O)[N-]S(=O)(=O)CC(N)=O)C[C@@H]1C1=CC=CC=C1	REAL250004809782	0	35	-1.0	-61.81	306.41	-0.03	-61.84
CC1=C(CCC(=O)[N-]S(=O)(=O)CC(N)=O)SC=N1	REAL250004809783	0	30	-1.0	-56.54	289.27	-3.36	-59.90
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004809784	0	33	-1.0	-64.38	296.78	-0.99	-65.37
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004809785	0	28	-1.0	-56.68	265.41	-2.64	-59.32
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809786	0	31	-1.0	-64.31	290.61	-3.76	-68.07
C=CCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCCC1	REAL250004809787	0	35	-1.0	-59.29	294.15	-0.70	-59.99
COC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=NN1C	REAL250004809788	0	29	-1.0	-63.27	278.80	-5.47	-68.74
COC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004809789	0	34	-1.0	-65.10	302.60	-2.36	-67.46
CCCN1CC(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1=O	REAL250004809790	0	35	-1.0	-55.31	310.26	-3.24	-58.55
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004809791	0	24	-1.0	-53.56	243.81	-3.73	-57.29
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004809792	0	30	-1.0	-59.60	262.77	-2.13	-61.73
CC1=CC(Cl)=NC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809793	0	27	-1.0	-53.34	270.06	-3.21	-56.55
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004809794	0	35	-1.0	-59.36	313.57	0.21	-59.15
CCCC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CN1	REAL250004809795	0	32	-1.0	-66.63	289.45	-2.64	-69.27
COC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809796	0	34	-1.0	-59.94	297.13	-2.79	-62.73
COCCN1C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=N1	REAL250004809797	0	31	-1.0	-59.26	296.58	-6.35	-65.61
NC(=O)CS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004809798	0	27	-1.0	-61.32	266.63	-2.53	-63.85
CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C(=O)OC(C)(C)C	REAL250004809799	0	36	-1.0	-64.25	311.60	-1.47	-65.72
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004809800	0	32	-1.0	-58.91	273.64	-1.68	-60.59
CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=C1	REAL250004809801	0	36	-1.0	-62.91	314.31	-2.08	-64.99
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809802	0	28	-1.0	-59.19	263.16	-1.82	-61.01
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004809803	0	28	-1.0	-70.60	267.60	-2.84	-73.44
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1(F)F	REAL250004809804	0	25	-1.0	-58.90	245.47	-3.23	-62.13
NC(=O)CS(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004809805	0	33	-1.0	-59.48	300.14	-1.42	-60.90
CC1=C(Cl)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=NN1C	REAL250004809806	0	28	-1.0	-67.52	279.90	-3.86	-71.38
CN1CC(C(=O)[N-]S(=O)(=O)CC(N)=O)CCC1=O	REAL250004809807	0	32	-1.0	-55.32	282.80	-4.34	-59.66
CCN1CC(C(=O)[N-]S(=O)(=O)CC(N)=O)CCC1=O	REAL250004809808	0	35	-1.0	-55.12	304.26	-3.36	-58.48
CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)N1C=CC=N1	REAL250004809809	0	31	-1.0	-56.75	281.29	-3.48	-60.23
CC1=C2OC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C2=CC=C1	REAL250004809810	0	31	-1.0	-66.25	291.51	-1.57	-67.82
NC(=O)CS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004809811	0	26	-1.0	-58.25	249.82	-2.82	-61.07
CC1CCCCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809812	0	34	-1.0	-57.74	276.19	-2.00	-59.74
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=N1	REAL250004809813	0	31	-1.0	-60.17	297.21	-4.10	-64.27
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004809814	0	29	-1.0	-61.92	278.95	-3.98	-65.90
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004809815	0	31	-1.0	-59.37	272.87	-2.24	-61.61
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1(F)Cl	REAL250004809816	0	25	-1.0	-57.65	254.91	-2.90	-60.55
C=CCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCOCC1	REAL250004809817	0	36	-1.0	-58.10	298.99	-2.81	-60.91
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809818	0	28	-1.0	-59.71	272.10	-5.51	-65.22
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809819	0	35	-1.0	-59.11	295.98	-1.27	-60.38
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004809820	0	32	-1.0	-59.29	279.93	-1.74	-61.03
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809821	0	28	-1.0	-65.30	267.55	-5.04	-70.34
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809822	0	28	-1.0	-67.95	267.14	-3.95	-71.90
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004809823	0	32	-1.0	-59.89	283.25	-1.60	-61.49
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004809824	0	33	-1.0	-70.05	292.93	-1.30	-71.35
COCC1(CC(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809825	0	32	-1.0	-57.83	288.04	-3.80	-61.63
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004809826	0	33	-1.0	-56.27	294.32	-2.24	-58.51
CC1(CC(=O)[N-]S(=O)(=O)CC(N)=O)CC1(F)Cl	REAL250004809827	0	28	-1.0	-51.59	274.86	-2.35	-53.94
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004809828	0	31	-1.0	-65.09	292.10	-2.09	-67.18
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809829	0	34	-1.0	-58.88	302.43	-1.93	-60.81
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809830	0	32	-1.0	-58.24	296.77	-3.10	-61.34
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004809831	0	38	-1.0	-59.42	306.50	-0.56	-59.98
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004809832	0	30	-1.0	-67.07	278.56	-5.58	-72.65
CC(C)=CCCC(C)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809833	0	40	-1.0	-56.76	334.50	-0.10	-56.86
CN1C=CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809834	0	28	-1.0	-67.22	266.38	-4.13	-71.35
NC(=O)CS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004809835	0	28	-1.0	-61.51	254.93	-2.68	-64.19
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004809836	0	30	-1.0	-67.05	278.49	-2.08	-69.13
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=N1	REAL250004809837	0	28	-1.0	-60.94	275.70	-4.86	-65.80
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004809838	0	31	-1.0	-60.80	286.82	-4.29	-65.09
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809839	0	37	-1.0	-59.82	314.26	-0.93	-60.75
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCC2=CC=CC=C21	REAL250004809840	0	35	-1.0	-60.63	306.05	-0.34	-60.97
COC(=O)C12CC(C(=O)[N-]S(=O)(=O)CC(N)=O)(C1)C2	REAL250004809841	0	32	-1.0	-58.89	297.92	-2.32	-61.21
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809842	0	34	-1.0	-62.84	304.68	-2.83	-65.67
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004809843	0	27	-1.0	-57.01	270.10	-3.35	-60.36
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809844	0	37	-1.0	-64.12	318.13	-0.15	-64.27
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004809845	0	32	-1.0	-63.78	291.17	-0.38	-64.16
CC1=NN(CC(=O)[N-]S(=O)(=O)CC(N)=O)C(=O)N1C	REAL250004809846	0	31	-1.0	-71.76	293.98	-3.56	-75.32
NC(=O)CS(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004809847	0	33	-1.0	-63.41	298.83	-1.90	-65.31
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004809848	0	26	-1.0	-58.53	257.38	-4.10	-62.63
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004809849	0	40	-1.0	-57.34	318.44	-0.51	-57.85
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=N1	REAL250004809850	0	31	-1.0	-63.75	287.62	-4.64	-68.39
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809851	0	31	-1.0	-59.34	284.13	-2.45	-61.79
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809852	0	31	-1.0	-62.74	285.75	-1.39	-64.13
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809853	0	31	-1.0	-60.78	284.09	-2.45	-63.23
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809854	0	29	-1.0	-61.24	271.43	-2.29	-63.53
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809855	0	34	-1.0	-58.91	287.35	-1.72	-60.63
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004809856	0	30	-1.0	-61.24	282.94	-1.98	-63.22
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CN1	REAL250004809857	0	32	-1.0	-66.99	288.04	-2.83	-69.82
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004809858	0	38	-1.0	-59.29	313.08	-0.56	-59.85
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004809859	0	35	-1.0	-58.84	304.50	-0.23	-59.07
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004809860	0	32	-1.0	-60.44	284.52	-1.34	-61.78
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004809861	0	33	-1.0	-59.79	277.74	-1.61	-61.40
CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)N1C=CN=C1	REAL250004809862	0	31	-1.0	-53.14	281.91	-1.98	-55.12
CCN1C=CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809863	0	31	-1.0	-67.70	287.92	-3.26	-70.96
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809864	0	28	-1.0	-67.01	272.68	-3.45	-70.46
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809865	0	28	-1.0	-61.55	281.30	-3.20	-64.75
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809866	0	34	-1.0	-67.94	300.16	-5.11	-73.05
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004809867	0	35	-1.0	-60.66	300.68	-0.82	-61.48
COC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C(F)(F)F	REAL250004809868	0	28	-1.0	-53.35	272.34	-4.04	-57.39
CSCC1(CC(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809869	0	32	-1.0	-57.13	297.39	-1.74	-58.87
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809870	0	33	-1.0	-59.72	280.49	-2.41	-62.13
NC(=O)CS(=O)(=O)[N-]C(=O)CN1C=NC(C(N)=O)=N1	REAL250004809871	0	28	-1.0	-71.22	277.19	-7.05	-78.27
CC(C)(C)N1N=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809872	0	32	-1.0	-62.19	297.38	-4.84	-67.03
COC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC=C1C#N	REAL250004809873	0	30	-1.0	-56.86	291.60	-2.76	-59.62
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=CN2C=C1	REAL250004809874	0	31	-1.0	-76.58	289.94	-0.71	-77.29
N#CC1(CC(=O)[N-]S(=O)(=O)CC(N)=O)CCCCC1	REAL250004809875	0	35	-1.0	-63.97	297.04	-1.97	-65.94
CC(C)(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809876	0	30	-1.0	-52.92	272.52	-2.80	-55.72
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809877	0	32	-1.0	-59.96	289.21	-2.22	-62.18
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809878	0	33	-1.0	-57.01	285.90	-3.39	-60.40
CC(=CC(=O)[N-]S(=O)(=O)CC(N)=O)C(C)(C)C	REAL250004809879	0	34	-1.0	-59.51	287.93	-1.97	-61.48
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CC(N)=O)N=N1	REAL250004809880	0	28	-1.0	-65.64	275.00	-4.81	-70.45
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809881	0	35	-1.0	-68.48	310.79	-3.40	-71.88
NC(=O)CS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004809882	0	32	-1.0	-63.86	295.87	-2.32	-66.18
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004809883	0	33	-1.0	-63.89	290.08	-2.40	-66.29
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004809884	0	29	-1.0	-54.32	276.61	-2.05	-56.37
CC(=CC(=O)[N-]S(=O)(=O)CC(N)=O)C1=CC=CO1	REAL250004809885	0	29	-1.0	-58.23	273.84	-2.55	-60.78
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004809886	0	25	-1.0	-60.14	252.10	-3.88	-64.02
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809887	0	34	-1.0	-63.16	298.82	-0.81	-63.97
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004809888	0	34	-1.0	-57.28	303.24	-2.88	-60.16
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004809889	0	32	-1.0	-59.23	273.59	-1.76	-60.99
NC(=O)CS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004809890	0	33	-1.0	-60.22	302.08	-2.09	-62.31
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004809891	0	28	-1.0	-62.26	269.95	-1.65	-63.91
COC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1CCOC1	REAL250004809892	0	33	-1.0	-60.46	284.97	-4.48	-64.94
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004809893	0	33	-1.0	-63.70	295.70	-2.38	-66.08
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004809894	0	28	-1.0	-58.28	269.50	-2.40	-60.68
COCCCOCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809895	0	35	-1.0	-55.76	315.04	-4.96	-60.72
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809896	0	31	-1.0	-60.26	292.06	-4.56	-64.82
CC1=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)OC=C1	REAL250004809897	0	28	-1.0	-60.48	265.65	-3.11	-63.59
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004809898	0	29	-1.0	-66.18	269.77	-3.08	-69.26
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809899	0	33	-1.0	-56.51	291.30	-2.06	-58.57
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(N)=N1	REAL250004809900	0	28	-1.0	-54.18	263.71	-5.44	-59.62
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004809901	0	33	-1.0	-69.17	290.07	-1.35	-70.52
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004809902	0	32	-1.0	-61.97	291.17	-0.37	-62.34
COC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1CCCC1	REAL250004809903	0	35	-1.0	-62.48	293.14	-1.87	-64.35
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809904	0	35	-1.0	-60.68	310.10	0.00	-60.68
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004809905	0	33	-1.0	-62.63	296.74	-1.48	-64.11
COC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1CCCCC1	REAL250004809906	0	38	-1.0	-62.50	312.16	-1.27	-63.77
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809907	0	31	-1.0	-57.36	284.49	-2.40	-59.76
CC1CC2=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC=C2O1	REAL250004809908	0	33	-1.0	-61.70	298.84	-1.87	-63.57
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004809909	0	38	-1.0	-59.51	310.74	-0.67	-60.18
COCC1=CSC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809910	0	29	-1.0	-62.61	288.45	-3.83	-66.44
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809911	0	32	-1.0	-63.62	274.80	-2.74	-66.36
CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1CCCO1	REAL250004809912	0	35	-1.0	-58.22	294.36	-3.27	-61.49
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004809913	0	29	-1.0	-61.82	271.91	-4.99	-66.81
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004809914	0	28	-1.0	-61.13	271.15	-4.74	-65.87
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004809915	0	32	-1.0	-60.69	283.10	-1.59	-62.28
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809916	0	28	-1.0	-55.37	266.77	-2.70	-58.07
NC(=O)CS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004809917	0	25	-1.0	-66.07	251.93	-4.35	-70.42
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004809918	0	35	-1.0	-59.24	295.67	-1.45	-60.69
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809919	0	35	-1.0	-58.01	305.71	-3.03	-61.04
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004809920	0	24	-1.0	-68.55	242.37	-4.30	-72.85
COCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCCCC1	REAL250004809921	0	38	-1.0	-61.58	310.37	-2.44	-64.02
CC1=CC=CC=C1CC(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809922	0	37	-1.0	-58.42	318.16	-0.14	-58.56
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)OC(C(F)F)=C1	REAL250004809923	0	28	-1.0	-56.97	277.34	-2.82	-59.79
COCC(OC)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809924	0	29	-1.0	-58.90	267.79	-5.46	-64.36
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004809925	0	30	-1.0	-62.31	275.16	-4.56	-66.87
N#CC1(CC(=O)[N-]S(=O)(=O)CC(N)=O)CCOCC1	REAL250004809926	0	33	-1.0	-61.46	288.60	-4.31	-65.77
CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1=CC=CO1	REAL250004809927	0	31	-1.0	-56.42	283.17	-2.43	-58.85
NC(=O)CS(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004809928	0	38	-1.0	-60.79	300.67	-0.63	-61.42
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004809929	0	26	-1.0	-56.25	258.74	-4.36	-60.61
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004809930	0	38	-1.0	-58.53	317.20	-0.27	-58.80
CCCC(OCC)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809931	0	34	-1.0	-60.38	301.78	-2.35	-62.73
COC1CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004809932	0	29	-1.0	-57.66	264.44	-4.60	-62.26
NC(=O)CS(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004809933	0	33	-1.0	-60.26	290.86	-0.18	-60.44
CCOC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1CC1	REAL250004809934	0	32	-1.0	-62.12	288.46	-2.11	-64.23
CSC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004809935	0	29	-1.0	-59.64	285.62	-2.74	-62.38
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004809936	0	26	-1.0	-60.15	264.54	-2.30	-62.45
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809937	0	34	-1.0	-63.81	302.16	-0.57	-64.38
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004809938	0	29	-1.0	-61.05	276.02	-3.25	-64.30
CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1=CC=NC=C1	REAL250004809939	0	33	-1.0	-56.16	294.50	-2.43	-58.59
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004809940	0	27	-1.0	-60.60	269.85	-2.97	-63.57
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004809941	0	24	-1.0	-62.65	247.83	-4.72	-67.37
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004809942	0	24	-1.0	-57.93	236.76	-8.26	-66.19
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004809943	0	27	-1.0	-67.07	272.38	-3.03	-70.10
NC(=O)CS(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004809944	0	28	-1.0	-66.84	279.17	-3.61	-70.45
CC1=CN2C=CN=C2C(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809945	0	31	-1.0	-70.61	289.79	-1.02	-71.63
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004809946	0	35	-1.0	-59.62	297.92	-1.03	-60.65
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809947	0	31	-1.0	-58.60	284.21	-2.70	-61.30
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809948	0	28	-1.0	-58.65	266.26	-2.31	-60.96
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809948	1	29	0.0	-54.85	269.69	-1.80	-56.65
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1C	REAL250004809949	0	32	-1.0	-63.02	285.99	-2.46	-65.48
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809950	0	31	-1.0	-75.13	287.57	-3.81	-78.94
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809951	0	25	-1.0	-56.87	255.93	-3.82	-60.69
CC1=CC(C)=CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809952	0	34	-1.0	-59.70	307.17	-0.57	-60.27
CCOC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCC1	REAL250004809953	0	32	-1.0	-58.68	280.87	-3.68	-62.36
CCN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809954	0	28	-1.0	-57.44	277.74	-2.96	-60.40
CCCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)C	REAL250004809955	0	39	-1.0	-58.41	317.55	-0.42	-58.83
COC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1CCC1	REAL250004809956	0	32	-1.0	-60.43	283.38	-2.69	-63.12
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004809957	0	35	-1.0	-58.82	297.89	-1.03	-59.85
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004809958	0	25	-1.0	-66.64	260.95	-4.31	-70.95
COC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004809959	0	33	-1.0	-60.87	303.70	-2.06	-62.93
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004809960	0	22	-1.0	-60.87	246.88	-3.05	-63.92
CC(=CC(=O)[N-]S(=O)(=O)CC(N)=O)C1=CC=CS1	REAL250004809961	0	29	-1.0	-57.57	282.89	-1.58	-59.15
CN1C=C(CCC(=O)[N-]S(=O)(=O)CC(N)=O)N=N1	REAL250004809962	0	30	-1.0	-62.58	282.54	-4.61	-67.19
CCOCCOCCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809963	0	38	-1.0	-62.30	336.85	-3.84	-66.14
CSC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C(C)O1	REAL250004809964	0	29	-1.0	-59.00	288.73	-2.56	-61.56
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809965	0	28	-1.0	-61.85	266.33	-3.98	-65.83
COC1=NOC(CCC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809966	0	31	-1.0	-54.52	293.68	-5.51	-60.03
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004809967	0	31	-1.0	-60.00	291.44	-2.21	-62.21
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004809968	0	27	-1.0	-58.38	273.91	-3.00	-61.38
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004809969	0	22	-1.0	-61.46	246.86	-3.11	-64.57
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004809970	0	36	-1.0	-61.53	309.46	-2.60	-64.13
CCC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C(C)(C)C	REAL250004809971	0	39	-1.0	-57.26	306.20	-1.55	-58.81
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809972	0	31	-1.0	-57.56	282.34	-1.12	-58.68
COCC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CS1	REAL250004809973	0	29	-1.0	-63.12	283.76	-3.83	-66.95
CN1C=CC2=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C21	REAL250004809974	0	32	-1.0	-66.22	295.66	-0.72	-66.94
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004809975	0	34	-1.0	-55.75	295.32	-1.51	-57.26
CC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004809976	0	35	-1.0	-60.98	313.68	0.14	-60.84
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004809977	0	25	-1.0	-59.04	259.01	-3.48	-62.52
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004809978	0	24	-1.0	-58.72	246.83	-7.03	-65.75
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004809979	0	28	-1.0	-60.18	281.56	-3.41	-63.59
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004809980	0	27	-1.0	-60.91	263.17	-3.42	-64.33
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004809981	0	30	-1.0	-67.69	278.47	-4.84	-72.53
CCOC(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)C	REAL250004809982	0	34	-1.0	-61.35	294.01	-2.16	-63.51
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)C	REAL250004809983	0	34	-1.0	-54.89	291.91	-4.55	-59.44
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809984	0	31	-1.0	-55.34	275.57	-5.11	-60.45
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809985	0	27	-1.0	-57.11	259.94	-3.82	-60.93
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004809986	0	29	-1.0	-58.60	276.72	-2.27	-60.87
NC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004809987	0	30	-1.0	-76.48	278.41	-6.76	-83.24
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809988	0	31	-1.0	-55.27	276.94	-5.74	-61.01
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(F)=C1F	REAL250004809989	0	28	-1.0	-66.55	273.09	-1.70	-68.25
NC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004809990	0	25	-1.0	-64.13	242.85	-3.63	-67.76
CC(=O)N[C@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809991	0	37	-1.0	-55.48	318.42	-3.78	-59.26
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=C2C=C1	REAL250004809992	0	31	-1.0	-68.56	292.09	-1.50	-70.06
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004809993	0	27	-1.0	-64.59	275.06	-3.02	-67.61
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809994	0	27	-1.0	-58.22	256.50	-5.62	-63.84
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004809995	0	28	-1.0	-69.13	267.64	-2.15	-71.28
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809996	0	30	-1.0	-57.73	279.81	-3.23	-60.96
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004809997	0	28	-1.0	-60.95	271.88	-2.12	-63.07
NC(=O)CS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004809998	0	32	-1.0	-61.75	273.93	-1.76	-63.51
CC1(Br)CC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004809999	0	25	-1.0	-58.33	252.60	-2.87	-61.20
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004810000	0	28	-1.0	-63.00	260.30	-2.58	-65.58
CC(C)(C(=O)[N-]S(=O)(=O)CC(N)=O)C1CCCCO1	REAL250004810001	0	38	-1.0	-62.19	309.36	-1.91	-64.10
CN1N=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C2=CC=CC=C21	REAL250004810002	0	31	-1.0	-70.57	291.70	-2.64	-73.21
CC1OC(C)C(C(=O)[N-]S(=O)(=O)CC(N)=O)C1C	REAL250004810003	0	35	-1.0	-61.37	293.74	-2.85	-64.22
CN1C(=O)CN(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1=O	REAL250004810004	0	30	-1.0	-62.33	287.13	-4.93	-67.26
NC(=O)CS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004810005	0	33	-1.0	-59.99	281.37	-3.77	-63.76
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810006	0	31	-1.0	-62.76	272.64	-3.53	-66.29
CSC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CO1	REAL250004810007	0	26	-1.0	-62.19	269.17	-3.35	-65.54
NC(=O)CS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004810008	0	25	-1.0	-62.79	259.76	-3.46	-66.25
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004810009	0	32	-1.0	-60.36	283.10	-1.44	-61.80
CSCCCCCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810010	0	37	-1.0	-57.89	335.07	-0.53	-58.42
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810011	0	32	-1.0	-75.51	282.25	-3.12	-78.63
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004810012	0	29	-1.0	-59.01	283.02	-1.57	-60.58
NC(=O)CS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004810013	0	29	-1.0	-56.71	262.56	-4.75	-61.46
CC1C(C(=O)[N-]S(=O)(=O)CC(N)=O)C1C1CC1	REAL250004810014	0	32	-1.0	-60.17	276.84	-1.38	-61.55
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004810015	0	32	-1.0	-60.56	277.97	-1.81	-62.37
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC2CCC1C2	REAL250004810016	0	35	-1.0	-62.56	285.33	-1.72	-64.28
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1C	REAL250004810017	0	31	-1.0	-58.46	281.42	-4.30	-62.76
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004810018	0	33	-1.0	-65.68	299.04	-1.26	-66.94
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCC(F)(F)CC1	REAL250004810019	0	34	-1.0	-55.19	290.99	-1.89	-57.08
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810020	0	31	-1.0	-54.96	276.06	-3.13	-58.09
COCCN1C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=N1	REAL250004810021	0	32	-1.0	-59.32	301.58	-4.86	-64.18
NC(=O)CS(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004810022	0	35	-1.0	-58.94	312.08	-0.01	-58.95
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810023	0	28	-1.0	-70.71	265.32	-3.98	-74.69
CC1CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)O1	REAL250004810024	0	32	-1.0	-56.82	276.56	-4.13	-60.95
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004810025	0	33	-1.0	-59.48	267.95	-1.97	-61.45
CCN1C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)=N1	REAL250004810026	0	31	-1.0	-63.08	286.03	-3.34	-66.42
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)C=N1	REAL250004810027	0	28	-1.0	-56.03	280.17	-3.38	-59.41
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004810028	0	27	-1.0	-62.79	271.17	-3.35	-66.14
CCOC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1CCOC1	REAL250004810029	0	36	-1.0	-60.21	311.58	-3.39	-63.60
CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)C(C)(C)C	REAL250004810030	0	39	-1.0	-54.70	296.79	-1.81	-56.51
NC(=O)CS(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004810031	0	35	-1.0	-59.62	320.42	0.30	-59.32
CCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCNC1=O	REAL250004810032	0	32	-1.0	-57.93	275.31	-5.47	-63.40
COC1=CN=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(F)=C1	REAL250004810033	0	28	-1.0	-65.27	271.88	-5.03	-70.30
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004810034	0	34	-1.0	-57.35	308.09	-2.54	-59.89
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004810035	0	32	-1.0	-76.02	292.75	-1.93	-77.95
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004810036	0	27	-1.0	-65.76	262.97	-3.68	-69.44
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810037	0	27	-1.0	-52.99	259.61	-3.69	-56.68
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810038	0	36	-1.0	-60.70	317.41	-2.21	-62.91
N#CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CO1	REAL250004810039	0	23	-1.0	-56.34	245.52	-4.04	-60.38
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004810040	0	25	-1.0	-58.95	258.96	-4.64	-63.59
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004810041	0	31	-1.0	-60.85	297.98	-1.19	-62.04
CCOCCCCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810042	0	37	-1.0	-59.24	324.36	-2.51	-61.75
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004810043	0	32	-1.0	-64.75	284.38	-2.57	-67.32
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004810044	0	36	-1.0	-57.25	289.70	-2.99	-60.24
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004810045	0	27	-1.0	-55.83	263.50	-1.35	-57.18
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004810046	0	30	-1.0	-69.11	283.07	-2.09	-71.20
CCOC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1CCCC1	REAL250004810047	0	38	-1.0	-61.22	321.67	-0.88	-62.10
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810048	0	32	-1.0	-60.40	283.96	-1.39	-61.79
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1C	REAL250004810049	0	31	-1.0	-61.31	283.72	-3.46	-64.77
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004810050	0	32	-1.0	-60.43	299.19	-2.34	-62.77
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=NN1CCC#N	REAL250004810051	0	32	-1.0	-61.35	304.59	-2.97	-64.32
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004810052	0	28	-1.0	-63.64	267.95	-4.35	-67.99
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)N=C1	REAL250004810053	0	33	-1.0	-64.44	300.72	-2.10	-66.54
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004810054	0	33	-1.0	-64.92	280.04	-2.91	-67.83
CSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810055	0	27	-1.0	-63.43	271.06	-5.05	-68.48
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004810056	0	28	-1.0	-61.45	272.34	-5.02	-66.47
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004810057	0	27	-1.0	-60.76	261.76	-6.29	-67.05
CN1CCC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1=O	REAL250004810058	0	32	-1.0	-73.72	283.73	-3.03	-76.75
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810059	0	37	-1.0	-61.58	300.66	-1.34	-62.92
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004810060	0	28	-1.0	-65.20	274.87	-3.41	-68.61
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004810061	0	31	-1.0	-58.98	294.85	-1.42	-60.40
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004810062	0	27	-1.0	-61.54	264.21	-3.42	-64.96
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004810063	0	29	-1.0	-64.23	279.79	-1.34	-65.57
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004810064	0	29	-1.0	-58.30	280.68	-1.31	-59.61
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004810065	0	28	-1.0	-63.17	267.06	-2.40	-65.57
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004810066	0	29	-1.0	-72.84	263.34	-5.39	-78.23
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810067	0	28	-1.0	-60.41	260.26	-7.09	-67.50
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)CC(N)=O)CC2)=C1	REAL250004810068	0	31	-1.0	-56.99	288.09	-1.92	-58.91
CN1C=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC1=O	REAL250004810069	0	27	-1.0	-68.54	263.09	-4.08	-72.62
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004810070	0	34	-1.0	-61.75	295.93	-5.48	-67.23
NC(=O)CS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004810071	0	38	0.0	-67.89	298.99	-1.99	-69.88
CCCC(CC)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810072	0	33	-1.0	-57.82	280.36	-1.54	-59.36
NC(=O)CS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004810073	0	30	-1.0	-61.37	279.79	-1.13	-62.50
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004810074	0	25	-1.0	-66.99	260.92	-2.67	-69.66
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)CC(N)=O)OC1	REAL250004810075	0	38	-1.0	-61.53	315.25	-1.93	-63.46
CC(C)(CC(=O)[N-]S(=O)(=O)CC(N)=O)CC(F)F	REAL250004810076	0	33	-1.0	-55.66	282.10	-2.36	-58.02
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004810077	0	32	-1.0	-58.36	272.53	-1.83	-60.19
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1C	REAL250004810078	0	32	-1.0	-66.90	287.95	-1.63	-68.53
NC(=O)CS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004810079	0	30	-1.0	-70.03	287.94	-3.09	-73.12
CC(C)N1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810080	0	35	-1.0	-59.84	302.66	-2.95	-62.79
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC(F)(F)C1	REAL250004810081	0	28	-1.0	-60.95	261.07	-2.91	-63.86
CC(C)OC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCC1	REAL250004810082	0	35	-1.0	-58.39	299.05	-2.84	-61.23
C[C@@]1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCC(=O)N1	REAL250004810083	0	29	-1.0	-56.69	265.53	-6.35	-63.04
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810084	0	31	-1.0	-68.37	282.21	-3.07	-71.44
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004810085	0	26	-1.0	-60.33	264.38	-2.41	-62.74
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=N1	REAL250004810086	0	27	-1.0	-61.33	274.55	-3.02	-64.35
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CO1	REAL250004810087	0	33	-1.0	-61.64	302.98	-5.40	-67.04
NC(=O)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004810088	0	32	-1.0	-58.20	288.85	-1.07	-59.27
CC1(C)COC(CCC(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810089	0	38	-1.0	-58.78	322.73	-2.66	-61.44
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)CC(N)=O)(C1)C2	REAL250004810090	0	38	-1.0	-60.53	325.25	-0.50	-61.03
CC1COC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810091	0	29	-1.0	-62.57	261.15	-3.79	-66.36
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004810092	0	33	-1.0	-51.17	262.67	-2.22	-53.39
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004810093	0	33	-1.0	-57.45	289.11	-3.11	-60.56
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004810094	0	25	-1.0	-69.27	260.96	-2.72	-71.99
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004810095	0	34	-1.0	-68.19	308.43	-2.43	-70.62
NC(=O)CS(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004810096	0	37	-1.0	-57.76	328.74	0.48	-57.28
CC1(C)COC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810097	0	35	-1.0	-63.04	301.09	-2.77	-65.81
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810098	0	32	-1.0	-60.09	280.26	-4.38	-64.47
NC(=O)CS(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004810099	0	34	-1.0	-56.82	302.72	-5.19	-62.01
CC1=CN2N=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C2N=C1	REAL250004810100	0	30	-1.0	-73.72	287.12	-3.00	-76.72
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004810101	0	36	-1.0	-65.20	308.36	-1.88	-67.08
C=C1CCC(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004810102	0	32	-1.0	-58.36	278.88	-1.89	-60.25
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004810103	0	36	-1.0	-59.16	303.31	-2.83	-61.99
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004810104	0	35	-1.0	-58.13	284.94	-1.49	-59.62
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810105	0	32	-1.0	-62.19	286.34	-2.43	-64.62
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004810106	0	29	-1.0	-60.02	272.29	-2.67	-62.69
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810107	0	27	-1.0	-53.69	259.77	-3.70	-57.39
CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1CCCO1	REAL250004810108	0	32	-1.0	-59.34	272.70	-3.17	-62.51
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004810109	0	32	-1.0	-57.49	293.19	-1.55	-59.04
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004810110	0	30	-1.0	-59.26	290.60	-3.39	-62.65
NC(=O)CS(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004810111	0	31	-1.0	-61.89	291.59	-3.30	-65.19
CCN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810112	0	29	-1.0	-61.34	284.02	-1.13	-62.47
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004810113	0	32	-1.0	-60.16	274.54	-1.64	-61.80
COC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCSC1	REAL250004810114	0	30	-1.0	-53.90	272.83	-4.31	-58.21
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004810115	0	27	-1.0	-61.08	265.54	-3.50	-64.58
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810116	0	34	-1.0	-68.16	303.02	-2.17	-70.33
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004810117	0	38	-1.0	-61.41	312.33	-0.27	-61.68
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810118	0	28	-1.0	-66.52	269.82	-3.42	-69.94
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810119	0	33	-1.0	-60.17	288.22	-3.41	-63.58
NC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004810120	0	32	-1.0	-70.90	284.14	-6.35	-77.25
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810121	0	32	-1.0	-59.39	276.64	-2.02	-61.41
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004810122	0	27	-1.0	-63.99	271.19	-2.64	-66.63
C#CCSCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810123	0	24	-1.0	-60.26	254.65	-3.03	-63.29
NC(=O)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004810124	0	35	-1.0	-59.60	312.68	0.24	-59.36
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004810125	0	29	-1.0	-66.09	278.39	-3.86	-69.95
NC(=O)CS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004810126	0	28	-1.0	-56.21	252.77	-3.33	-59.54
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1C	REAL250004810127	0	33	-1.0	-63.41	298.47	-1.39	-64.80
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810128	0	29	-1.0	-70.03	278.34	-6.40	-76.43
CN1C=NC2=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=C21	REAL250004810129	0	30	-1.0	-66.47	286.11	-2.08	-68.55
CC1=NNC2=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CC=C12	REAL250004810130	0	31	-1.0	-67.09	288.36	-3.11	-70.20
CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC(C)=C1C#N	REAL250004810131	0	32	-1.0	-56.38	301.02	-1.08	-57.46
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810132	0	32	-1.0	-55.99	286.34	-3.53	-59.52
CS(=O)(=O)N1CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810133	0	30	-1.0	-58.48	290.56	-7.59	-66.07
CN1C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N(C)C1=O	REAL250004810134	0	29	-1.0	-60.30	273.61	-3.84	-64.14
NC(=O)CS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004810135	0	26	-1.0	-54.43	255.28	-4.72	-59.15
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004810136	0	29	-1.0	-68.21	278.83	-1.93	-70.14
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004810137	0	32	-1.0	-58.36	276.34	-1.74	-60.10
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004810138	0	25	-1.0	-67.36	260.95	-2.61	-69.97
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004810139	0	29	-1.0	-76.03	277.05	-3.60	-79.63
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CC(N)=O)CCO1	REAL250004810140	0	38	-1.0	-59.07	316.54	-2.62	-61.69
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004810141	0	33	-1.0	-63.50	290.12	-2.44	-65.94
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004810142	0	31	-1.0	-65.44	277.05	-2.23	-67.67
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004810143	0	36	-1.0	-64.67	313.20	-1.56	-66.23
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004810144	0	35	-1.0	-58.75	289.68	-1.08	-59.83
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810145	0	29	-1.0	-57.25	278.80	-1.47	-58.72
CCCCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004810146	0	34	-1.0	-61.58	300.24	-1.35	-62.93
CC1=CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)=NO1	REAL250004810147	0	27	-1.0	-65.47	260.51	-3.70	-69.17
COC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CN=C1F	REAL250004810148	0	28	-1.0	-59.16	272.84	-3.89	-63.05
CC1=CC(Cl)=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004810149	0	27	-1.0	-60.80	276.18	-3.28	-64.08
CC1(C2=CC=CC=C2C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004810150	0	35	-1.0	-61.21	306.10	0.05	-61.16
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810151	0	39	-1.0	-61.23	301.51	-1.79	-63.02
N#CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCSCC1	REAL250004810152	0	30	-1.0	-51.83	280.01	-2.84	-54.67
NC(=O)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004810153	0	34	-1.0	-58.20	295.39	-2.80	-61.00
CC1=NOC(CC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004810154	0	27	-1.0	-59.20	261.28	-3.70	-62.90
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004810155	0	32	-1.0	-54.72	294.21	-3.74	-58.46
CC1=CC(C#N)=CC(C)=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810156	0	32	-1.0	-57.81	303.21	-1.25	-59.06
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810157	0	32	-1.0	-59.01	295.80	-2.87	-61.88
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004810158	0	28	-1.0	-67.69	269.86	-1.13	-68.82
C=CC1(CC(=O)[N-]S(=O)(=O)CC(N)=O)CCCCC1	REAL250004810159	0	38	-1.0	-56.40	300.75	-1.20	-57.60
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810160	0	31	-1.0	-57.43	292.37	-2.47	-59.90
CC1=C2C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)OC2=CC=C1	REAL250004810161	0	31	-1.0	-62.34	292.43	-1.55	-63.89
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004810162	0	34	-1.0	-67.74	306.61	-2.73	-70.47
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004810163	0	32	-1.0	-60.80	291.69	-2.80	-63.60
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004810164	0	27	-1.0	-62.58	266.30	-3.99	-66.57
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004810165	0	32	-1.0	-59.76	286.46	-1.99	-61.75
CC1=C(C=CC(=O)[N-]S(=O)(=O)CC(N)=O)SC=N1	REAL250004810166	0	28	-1.0	-59.80	279.08	-3.60	-63.40
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004810167	0	30	-1.0	-71.26	276.90	-1.77	-73.03
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC(N)=O)=NO1	REAL250004810168	0	30	-1.0	-59.31	282.66	-2.97	-62.28
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810169	0	37	0.0	-50.35	292.30	-2.22	-52.57
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810169	1	37	0.0	-50.00	291.19	-2.25	-52.25
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810169	1	36	-1.0	-61.20	297.86	-4.12	-65.32
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004810170	0	28	-1.0	-57.05	275.58	-3.08	-60.13
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810171	0	32	-1.0	-56.72	280.63	-4.02	-60.74
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810172	0	34	-1.0	-60.11	298.38	-0.84	-60.95
COC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=NC=N1	REAL250004810173	0	27	-1.0	-58.28	265.13	-6.11	-64.39
COC1=NC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004810174	0	27	-1.0	-59.86	264.98	-7.89	-67.75
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004810175	0	27	-1.0	-54.64	264.15	-6.22	-60.86
CC(C)(CC(=O)[N-]S(=O)(=O)CC(N)=O)C(F)F	REAL250004810176	0	30	-1.0	-54.09	267.51	-2.91	-57.00
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810177	0	29	-1.0	-60.42	268.65	-4.50	-64.92
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004810178	0	26	-1.0	-57.50	266.23	-3.68	-61.18
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004810179	0	22	-1.0	-54.72	230.83	-4.46	-59.18
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004810180	0	31	-1.0	-61.53	271.73	-2.26	-63.79
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810181	0	37	-1.0	-61.40	298.52	-1.79	-63.19
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)=C1	REAL250004810182	0	30	-1.0	-63.68	275.31	-3.11	-66.79
CC(C)C1(C(=O)[N-]S(=O)(=O)CC(N)=O)COC1	REAL250004810183	0	32	-1.0	-59.46	271.97	-4.61	-64.07
NC(=O)CS(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004810184	0	29	-1.0	-62.00	294.17	-5.40	-67.40
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004810185	0	27	-1.0	-66.74	263.04	-4.08	-70.82
NC(=O)CS(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004810186	0	36	-1.0	-60.83	291.16	-2.99	-63.82
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1C	REAL250004810187	0	30	-1.0	-65.48	276.54	-3.17	-68.65
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004810188	0	38	0.0	-77.97	319.88	-2.16	-80.13
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004810189	0	24	-1.0	-51.03	259.57	-3.83	-54.86
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004810190	0	32	-1.0	-69.28	287.56	-2.46	-71.74
CC1=NC2=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CNC2=N1	REAL250004810191	0	30	-1.0	-85.21	284.17	-3.62	-88.83
CC1=NC2=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CN=C2N1	REAL250004810191	1	30	-1.0	-72.85	284.33	-3.62	-76.47
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810192	0	32	-1.0	-59.12	292.76	-2.23	-61.35
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004810193	0	35	-1.0	-57.11	287.27	-3.61	-60.72
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=N1	REAL250004810194	0	29	-1.0	-60.53	280.70	-3.36	-63.89
CC12CCC(C(=O)[N-]S(=O)(=O)CC(N)=O)(CC1)CO2	REAL250004810195	0	36	-1.0	-58.67	299.02	-3.18	-61.85
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004810196	0	37	-1.0	-60.31	300.71	-1.42	-61.73
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)SN=N1	REAL250004810197	0	29	-1.0	-52.64	282.37	-4.09	-56.73
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)COC1	REAL250004810198	0	35	-1.0	-59.75	294.58	-3.75	-63.50
CC1(C2=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C2)CC1	REAL250004810199	0	35	-1.0	-64.03	308.44	0.00	-64.03
CN1C=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)N=N1	REAL250004810200	0	27	-1.0	-70.75	260.39	-5.34	-76.09
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004810201	0	30	-1.0	-55.83	282.68	-2.92	-58.75
CC1(C)C(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1(C)C	REAL250004810202	0	37	-1.0	-59.74	307.28	-1.25	-60.99
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C2)C1	REAL250004810203	0	38	-1.0	-58.95	317.30	-0.72	-59.67
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(N)=O)CC(C)(C)C1	REAL250004810204	0	40	-1.0	-59.82	321.33	-0.86	-60.68
CC(C)CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)C	REAL250004810205	0	39	-1.0	-58.67	312.93	-0.70	-59.37
CC1(C)C2CCC(C2)C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810206	0	38	-1.0	-60.96	298.76	-1.20	-62.16
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004810207	0	32	-1.0	-66.58	298.90	-5.12	-71.70
C[C@@H](C(=O)[N-]S(=O)(=O)CC(N)=O)N1C=NN=N1	REAL250004810208	0	26	-1.0	-50.50	250.63	-5.27	-55.77
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810209	0	28	-1.0	-57.59	263.95	-6.56	-64.15
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC(N)=O)CCC1	REAL250004810210	0	32	-1.0	-55.88	282.48	-1.91	-57.79
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(F)=C1	REAL250004810211	0	26	-1.0	-60.58	267.32	-2.02	-62.60
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004810212	0	28	-1.0	-65.54	274.08	-7.41	-72.95
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004810213	0	28	-1.0	-73.82	272.74	-7.59	-81.41
CC1(OCC(=O)[N-]S(=O)(=O)CC(N)=O)CCCC1	REAL250004810214	0	35	-1.0	-61.96	297.94	-2.20	-64.16
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004810215	0	30	-1.0	-67.80	284.04	-2.10	-69.90
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004810216	0	31	-1.0	-56.01	287.28	-1.86	-57.87
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=C1F	REAL250004810217	0	27	-1.0	-61.38	264.59	-3.79	-65.17
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004810218	0	30	-1.0	-58.90	265.98	-4.05	-62.95
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810219	0	34	-1.0	-57.69	297.47	-1.40	-59.09
NC(=O)CS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004810220	0	28	-1.0	-58.99	277.19	-4.60	-63.59
CC1(C)COCC(CC(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004810221	0	36	-1.0	-62.71	306.77	-3.67	-66.38
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC(N)=O)CCO1	REAL250004810222	0	35	-1.0	-59.29	292.31	-3.59	-62.88
NC(=O)CS(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004810223	0	30	-1.0	-55.71	286.97	-2.16	-57.87
NC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004810224	0	29	-1.0	-59.52	276.59	-4.25	-63.77
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004810225	0	36	-1.0	-65.13	317.07	-1.78	-66.91
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810226	0	34	-1.0	-58.28	290.43	-1.54	-59.82
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004810227	0	35	-1.0	-60.97	295.97	-1.03	-62.00
COC1CCCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810228	0	32	-1.0	-64.08	279.62	-3.71	-67.79
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004810229	0	32	-1.0	-59.21	268.90	-1.90	-61.11
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810230	0	31	-1.0	-64.58	285.89	-2.93	-67.51
CCC1=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CS1	REAL250004810231	0	27	-1.0	-63.57	271.11	-4.18	-67.75
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004810232	0	35	-1.0	-58.80	289.92	-1.08	-59.88
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004810233	0	35	-1.0	-57.45	290.30	-1.23	-58.68
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004810234	0	30	-1.0	-60.53	264.86	-3.95	-64.48
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810235	0	35	-1.0	-61.76	293.62	-1.32	-63.08
COCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCCCO1	REAL250004810236	0	36	-1.0	-61.03	304.75	-4.42	-65.45
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004810237	0	28	-1.0	-60.02	269.16	-3.14	-63.16
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004810238	0	29	-1.0	-61.73	277.80	-2.15	-63.88
CN1N=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1C(F)F	REAL250004810239	0	28	-1.0	-64.84	275.02	-4.16	-69.00
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004810240	0	27	-1.0	-63.00	268.79	-3.36	-66.36
NC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004810241	0	33	-1.0	-61.97	279.45	-1.27	-63.24
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810242	0	35	-1.0	-60.11	292.35	-1.26	-61.37
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810243	0	34	-1.0	-61.23	297.73	-0.39	-61.62
CC(=O)N1CSC[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810244	0	30	-1.0	-69.39	282.96	-3.49	-72.88
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004810245	0	28	-1.0	-76.78	266.83	-2.97	-79.75
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2SC=NC2=C1	REAL250004810246	0	27	-1.0	-64.38	273.00	-3.09	-67.47
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004810247	0	31	-1.0	-65.46	292.16	-2.11	-67.57
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004810248	0	29	-1.0	-60.84	274.28	-1.38	-62.22
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004810249	0	29	-1.0	-59.80	280.69	-1.31	-61.11
COC1=CC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810250	0	30	-1.0	-61.82	290.07	-1.68	-63.50
NC(=O)CS(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004810251	0	38	-1.0	-60.50	313.02	-1.54	-62.04
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004810252	0	35	-1.0	-59.33	284.89	-1.33	-60.66
COC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCCCCC1	REAL250004810253	0	38	-1.0	-58.70	301.14	-2.66	-61.36
CC(=O)NC(C)(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)C	REAL250004810254	0	37	-1.0	-56.64	306.68	-4.22	-60.86
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004810255	0	35	-1.0	-64.15	302.96	-0.04	-64.19
CC1(C2=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C2)CC1	REAL250004810256	0	35	-1.0	-61.82	308.42	0.01	-61.81
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004810257	0	33	-1.0	-60.69	302.43	-1.50	-62.19
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004810258	0	28	-1.0	-57.42	268.73	-4.30	-61.72
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810259	0	27	-1.0	-58.08	260.49	-3.92	-62.00
CN1N=CC(Cl)=C1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810260	0	28	-1.0	-57.70	281.12	-3.88	-61.58
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004810261	0	31	-1.0	-66.55	283.88	-3.71	-70.26
COC1(CC(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004810262	0	29	-1.0	-61.88	264.99	-3.38	-65.26
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004810263	0	35	-1.0	-58.59	291.93	-1.04	-59.63
CC1=NSC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004810264	0	24	-1.0	-56.40	249.71	-4.33	-60.73
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004810265	0	28	-1.0	-75.17	268.50	-1.36	-76.53
CC1=CC=CN2N=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C12	REAL250004810266	0	31	-1.0	-69.84	292.52	-2.29	-72.13
CN1N=CC2=NC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C21	REAL250004810267	0	30	-1.0	-57.35	286.12	-4.44	-61.79
CCOCCOCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810268	0	35	-1.0	-57.25	315.35	-4.61	-61.86
CC1(OCC(=O)[N-]S(=O)(=O)CC(N)=O)CCOCC1	REAL250004810269	0	36	-1.0	-61.75	304.11	-3.97	-65.72
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004810270	0	33	-1.0	-63.29	292.91	-3.12	-66.41
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCNC(=O)C1	REAL250004810271	0	32	-1.0	-64.81	279.88	-6.01	-70.82
CC1=CSC(CC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004810272	0	28	-1.0	-57.61	276.22	-2.11	-59.72
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)(C)C	REAL250004810273	0	37	-1.0	-55.08	308.97	-3.86	-58.94
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004810274	0	28	-1.0	-60.65	258.78	-2.72	-63.37
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004810275	0	29	-1.0	-54.32	276.61	-2.05	-56.37
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004810276	0	32	-1.0	-63.29	285.76	-0.47	-63.76
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004810277	0	25	-1.0	-58.86	261.91	-4.02	-62.88
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1C	REAL250004810278	0	32	-1.0	-62.32	291.43	-2.42	-64.74
COC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CS1	REAL250004810279	0	26	-1.0	-68.04	263.04	-3.24	-71.28
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COCC1(CC(=O)[N-]S(=O)(=O)CC(N)=O)CCCC1	REAL250004810281	0	38	-1.0	-58.44	313.85	-2.66	-61.10
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NC(=O)CS(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004810283	0	28	-1.0	-72.94	276.16	-5.94	-78.88
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810284	0	31	-1.0	-57.79	281.73	-4.60	-62.39
NC(=O)CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004810285	0	26	-1.0	-59.83	254.94	-3.70	-63.53
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CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)=N1	REAL250004810288	0	34	-1.0	-62.44	307.53	-2.58	-65.02
CCCN1N=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1C	REAL250004810289	0	34	-1.0	-60.53	306.06	-2.67	-63.20
NC(=O)CS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004810290	0	25	-1.0	-60.75	258.49	-4.20	-64.95
CC(C)(C(=O)[N-]S(=O)(=O)CC(N)=O)C1CCCO1	REAL250004810291	0	35	-1.0	-56.08	292.64	-3.47	-59.55
CCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)C	REAL250004810292	0	33	-1.0	-56.84	274.76	-1.75	-58.59
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=C1	REAL250004810293	0	27	-1.0	-61.39	271.74	-3.01	-64.40
NC(=O)CS(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004810294	0	27	-1.0	-62.33	260.80	-5.12	-67.45
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810295	0	32	-1.0	-61.77	289.68	-0.58	-62.35
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC2	REAL250004810296	0	38	-1.0	-61.26	300.01	-1.35	-62.61
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004810297	0	36	-1.0	-64.05	300.74	-1.77	-65.82
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004810298	0	34	-1.0	-58.70	302.78	-1.73	-60.43
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NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004810300	0	27	-1.0	-55.94	260.73	-3.69	-59.63
CC1=CC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810301	0	34	-1.0	-58.25	302.94	-1.59	-59.84
NC(=O)CS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004810302	0	30	-1.0	-60.11	268.17	-3.96	-64.07
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004810303	0	31	-1.0	-59.43	287.31	-2.28	-61.71
CC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004810304	0	37	-1.0	-57.19	320.60	0.00	-57.19
CCC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C(C)O1	REAL250004810305	0	31	-1.0	-61.66	286.11	-2.21	-63.87
CCC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C(C)O1	REAL250004810306	0	31	-1.0	-60.88	286.11	-2.20	-63.08
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810307	0	33	-1.0	-65.88	287.71	-2.36	-68.24
CN1N=NC2=CC=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C21	REAL250004810308	0	30	-1.0	-58.29	279.86	-4.40	-62.69
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810309	0	29	-1.0	-54.40	265.23	-4.80	-59.20
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004810310	0	32	-1.0	-67.72	297.13	-2.76	-70.48
COC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1CCCOC1	REAL250004810311	0	36	-1.0	-60.81	306.29	-3.42	-64.23
CN1C=CC2=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC=C21	REAL250004810312	0	32	-1.0	-68.31	295.62	-0.71	-69.02
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810313	0	39	-1.0	-57.42	316.79	-1.14	-58.56
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004810314	0	35	-1.0	-60.54	313.68	0.15	-60.39
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C(C)O1	REAL250004810315	0	34	-1.0	-60.39	307.61	-1.42	-61.81
CN1C=CC2=CC=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C21	REAL250004810316	0	31	-1.0	-67.10	288.31	-3.01	-70.11
CCC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)OC=N1	REAL250004810317	0	27	-1.0	-58.87	258.57	-6.56	-65.43
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004810318	0	31	-1.0	-63.72	284.92	-5.17	-68.89
CC(C)(C)C1=CN=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004810319	0	36	-1.0	-59.58	313.45	-1.96	-61.54
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004810320	0	29	-1.0	-63.21	278.30	-3.98	-67.19
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=CS1	REAL250004810321	0	24	-1.0	-62.75	244.73	-4.90	-67.65
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810322	0	34	-1.0	-60.27	286.74	-2.16	-62.43
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N(C)N=C1	REAL250004810323	0	34	-1.0	-59.23	300.28	-2.33	-61.56
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004810324	0	25	-1.0	-55.87	257.31	-2.70	-58.57
CSC(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)C	REAL250004810325	0	31	-1.0	-56.67	283.26	-2.18	-58.85
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004810326	0	27	-1.0	-55.64	269.63	-9.40	-65.04
CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC(C)=N1	REAL250004810327	0	30	-1.0	-59.65	280.35	-3.03	-62.68
CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1=CC=C(F)C=C1	REAL250004810328	0	31	-1.0	-56.68	287.68	-1.31	-57.99
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004810329	0	31	-1.0	-61.90	279.50	-2.30	-64.20
COCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCCO1	REAL250004810330	0	33	-1.0	-62.31	292.54	-5.36	-67.67
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC2	REAL250004810331	0	38	-1.0	-61.26	300.01	-1.35	-62.61
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810332	0	29	-1.0	-68.20	269.09	-3.25	-71.45
C#CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCCC1	REAL250004810333	0	30	-1.0	-60.26	272.53	-2.07	-62.33
CN1C=CC(C(C)(C)C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004810334	0	34	-1.0	-63.15	304.01	-3.08	-66.23
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC(C#N)C1	REAL250004810335	0	29	-1.0	-71.97	266.20	-2.93	-74.90
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004810336	0	28	-1.0	-58.18	275.58	-3.20	-61.38
NC(=O)CS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004810337	0	28	-1.0	-53.81	264.66	-4.09	-57.90
NC(=O)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004810338	0	35	-1.0	-61.41	286.95	-1.54	-62.95
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004810339	0	27	-1.0	-59.05	264.01	-2.07	-61.12
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004810340	0	33	-1.0	-59.65	274.72	-3.86	-63.51
CN1N=CC2=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=CN=C21	REAL250004810341	0	29	-1.0	-57.03	279.73	-3.75	-60.78
CC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004810342	0	28	-1.0	-62.47	275.91	-1.34	-63.81
CCC(CCOC)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810343	0	34	-1.0	-58.68	294.11	-3.83	-62.51
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810344	0	28	-1.0	-59.28	264.62	-4.38	-63.66
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004810345	0	28	-1.0	-55.18	269.31	-3.34	-58.52
CCC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=CS1	REAL250004810346	0	27	-1.0	-63.29	266.21	-4.14	-67.43
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004810347	0	25	-1.0	-63.50	258.53	-2.84	-66.34
CC1=NC=C(CCC(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004810348	0	30	-1.0	-56.73	292.45	-3.14	-59.87
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC2=CC=CC=C2C1	REAL250004810349	0	35	-1.0	-59.83	306.54	-0.33	-60.16
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004810350	0	31	-1.0	-67.64	288.63	-3.20	-70.84
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810351	0	34	-1.0	-59.21	300.85	-2.04	-61.25
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810352	0	27	-1.0	-52.35	258.99	-3.22	-55.57
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810353	0	29	-1.0	-64.59	267.00	-1.66	-66.25
NC(=O)CS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004810354	0	31	-1.0	-57.19	277.88	-2.34	-59.53
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004810355	0	29	-1.0	-53.53	269.38	-2.16	-55.69
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004810356	0	32	-1.0	-62.96	287.92	-1.89	-64.85
NC(=O)CS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004810357	0	31	-1.0	-57.91	271.57	-8.95	-66.86
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810358	0	29	-1.0	-59.42	267.14	-6.37	-65.79
CCC1CC(C(=O)[N-]S(=O)(=O)CC(N)=O)CCC1=O	REAL250004810359	0	36	-1.0	-57.86	306.02	-1.84	-59.70
N#CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC12CCC2	REAL250004810360	0	30	-1.0	-55.12	281.97	-1.92	-57.04
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004810361	0	33	-1.0	-59.16	286.29	-3.77	-62.93
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004810362	0	31	-1.0	-66.03	283.35	-2.51	-68.54
CC1(C)CC(=O)NCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810363	0	35	-1.0	-55.08	293.40	-5.40	-60.48
NC(=O)CS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004810364	0	32	-1.0	-65.16	286.45	-1.90	-67.06
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810365	0	37	-1.0	-59.53	304.56	-1.34	-60.87
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)CC(N)=O)C[C@@H]21	REAL250004810366	0	35	-1.0	-60.34	292.55	-1.30	-61.64
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004810367	0	31	-1.0	-66.17	287.62	-2.35	-68.52
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810368	0	28	-1.0	-64.94	264.61	-3.87	-68.81
CC(=O)OCCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810369	0	30	-1.0	-59.24	282.85	-3.14	-62.38
CC(=O)NC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810370	0	37	-1.0	-69.04	315.76	-3.27	-72.31
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004810371	0	33	-1.0	-59.12	304.32	-4.95	-64.07
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004810372	0	30	-1.0	-57.52	282.68	-5.07	-62.59
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004810373	0	29	-1.0	-62.88	277.96	-7.13	-70.01
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004810374	0	28	-1.0	-65.30	273.72	-3.82	-69.12
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004810375	0	30	-1.0	-55.67	287.01	-2.93	-58.60
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCC(=O)C1	REAL250004810376	0	30	-1.0	-54.58	269.45	-3.40	-57.98
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)S1	REAL250004810377	0	27	-1.0	-58.22	271.06	-3.92	-62.14
CCCC(CC)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810378	0	36	-1.0	-58.04	300.32	-1.51	-59.55
NC(=O)CS(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004810379	0	27	-1.0	-61.55	271.00	-2.95	-64.50
CC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C2=C1	REAL250004810380	0	31	-1.0	-66.95	291.49	-1.57	-68.52
CC1=CC=C2C(C(=O)[N-]S(=O)(=O)CC(N)=O)=COC2=C1	REAL250004810381	0	31	-1.0	-65.50	291.47	-1.57	-67.07
NC(=O)CS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004810382	0	26	-1.0	-58.06	260.32	-2.47	-60.53
NC(=O)CS(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004810383	0	28	-1.0	-56.61	274.68	-1.80	-58.41
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810384	0	30	-1.0	-53.21	288.60	-6.28	-59.49
COCC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)OC=C1	REAL250004810385	0	29	-1.0	-59.98	276.64	-4.76	-64.74
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004810386	0	30	-1.0	-62.76	290.99	-4.51	-67.27
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004810387	0	36	-1.0	-57.27	272.12	-0.22	-57.49
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004810388	0	28	-1.0	-59.78	266.51	-5.00	-64.78
NC(=O)CS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004810389	0	27	-1.0	-58.33	256.04	-7.54	-65.87
CC1=CNC(CCC(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004810390	0	31	-1.0	-59.58	287.06	-3.81	-63.39
NC(=O)CS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004810391	0	33	-1.0	-59.86	291.88	-4.37	-64.23
CC(C)(C)C1(C)CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810392	0	40	-1.0	-59.89	318.00	-1.11	-61.00
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CC1(C)C(C(=O)[N-]S(=O)(=O)CC(N)=O)C1(F)F	REAL250004810395	0	28	-1.0	-56.43	261.40	-2.85	-59.28
NC(=O)CS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004810396	0	34	-1.0	-65.07	291.97	-2.33	-67.40
NC(=O)CS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004810397	0	28	-1.0	-56.57	264.22	-2.50	-59.07
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004810398	0	30	-1.0	-60.19	284.22	-4.99	-65.18
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004810399	0	23	-1.0	-61.43	250.24	-4.69	-66.12
NC(=O)CS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004810400	0	24	-1.0	-57.93	236.73	-8.26	-66.19
NC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004810401	0	24	-1.0	-57.96	236.77	-8.27	-66.23
CCC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=NN1CC	REAL250004810402	0	34	-1.0	-61.88	306.04	-2.73	-64.61
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)C(F)=C1	REAL250004810403	0	29	-1.0	-57.34	290.64	-1.47	-58.81
CCC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1CC1	REAL250004810404	0	34	-1.0	-56.92	289.82	-1.49	-58.41
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004810405	0	33	-1.0	-63.10	295.70	-2.39	-65.49
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004810406	0	30	-1.0	-60.14	277.10	-6.53	-66.67
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004810407	0	30	-1.0	-52.68	274.42	-4.86	-57.54
NC(=O)CS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004810408	0	29	-1.0	-55.26	270.23	-4.06	-59.32
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810409	0	29	-1.0	-60.80	274.77	-5.73	-66.53
NC(=O)CS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004810410	0	30	-1.0	-61.21	286.12	-3.99	-65.20
CCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004810411	0	28	-1.0	-66.59	282.27	-3.46	-70.05
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004810412	0	27	-1.0	-59.09	266.64	-3.08	-62.17
CCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1CCOCC1	REAL250004810413	0	38	-1.0	-59.69	305.30	-3.02	-62.71
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810414	0	27	-1.0	-55.99	262.37	-6.70	-62.69
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004810415	0	35	-1.0	-58.75	303.81	-4.90	-63.65
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004810416	0	31	-1.0	-58.47	286.02	-2.50	-60.97
NC(=O)CS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004810417	0	34	-1.0	-56.80	296.22	-1.46	-58.26
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004810418	0	33	-1.0	-62.67	286.98	-3.55	-66.22
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004810419	0	30	-1.0	-74.10	284.18	-4.99	-79.09
COC1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C[C@H]12	REAL250004810420	0	36	-1.0	-59.45	305.90	-2.89	-62.34
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CC=C2O1	REAL250004810421	0	31	-1.0	-67.50	289.00	-1.35	-68.85
NC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004810422	0	32	-1.0	-59.87	286.77	-0.84	-60.71
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004810423	0	38	-1.0	-59.19	310.36	-0.69	-59.88
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004810424	0	28	-1.0	-63.69	274.61	-1.19	-64.88
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC(F)C1	REAL250004810425	0	28	-1.0	-65.49	254.54	-3.00	-68.49
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004810426	0	28	-1.0	-63.44	278.87	-1.10	-64.54
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810427	0	34	-1.0	-60.62	287.31	-1.85	-62.47
CCC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)=CO1	REAL250004810428	0	31	-1.0	-63.77	289.74	-2.36	-66.13
NC(=O)CS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004810429	0	35	-1.0	-62.57	287.90	-1.41	-63.98
COC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CC(C)=N1	REAL250004810430	0	31	-1.0	-58.24	290.94	-5.15	-63.39
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810431	0	37	-1.0	-55.08	305.43	-3.52	-58.60
CCSC(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810432	0	28	-1.0	-59.98	267.32	-2.98	-62.96
NC(=O)CS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004810433	0	30	-1.0	-61.89	269.35	-4.98	-66.87
CC(C)(CC(=O)[N-]S(=O)(=O)CC(N)=O)C(C)(F)F	REAL250004810434	0	33	-1.0	-54.11	281.28	-2.52	-56.63
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810435	0	34	-1.0	-59.52	288.57	-1.85	-61.37
NC(=O)CS(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004810436	0	25	-1.0	-54.38	260.12	-2.83	-57.21
CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C(F)F	REAL250004810437	0	27	-1.0	-55.28	253.52	-3.32	-58.60
CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C(C)C=N1	REAL250004810438	0	30	-1.0	-57.95	274.93	-3.03	-60.98
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004810439	0	32	-1.0	-63.07	284.69	-3.00	-66.07
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004810440	0	31	-1.0	-61.10	282.50	-2.39	-63.49
CC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810441	0	33	-1.0	-55.07	300.70	-2.23	-57.30
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810442	0	35	-1.0	-63.07	296.01	-2.97	-66.04
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)CC(N)=O)N1C	REAL250004810443	0	33	-1.0	-62.01	301.16	-2.25	-64.26
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)=N1	REAL250004810444	0	32	-1.0	-54.58	291.67	-3.31	-57.89
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004810445	0	36	-1.0	-59.17	294.98	-3.22	-62.39
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004810446	0	32	-1.0	-60.68	283.04	-1.59	-62.27
CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=NC(C)=N1	REAL250004810447	0	29	-1.0	-59.69	276.33	-4.02	-63.71
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004810448	0	36	-1.0	-58.96	305.54	-2.21	-61.17
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=NS1	REAL250004810449	0	24	-1.0	-54.59	245.12	-4.10	-58.69
NC(=O)CS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004810450	0	27	-1.0	-60.67	266.51	-4.73	-65.40
CCCC1=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CS1	REAL250004810451	0	30	-1.0	-63.33	292.61	-3.41	-66.74
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1Cl	REAL250004810452	0	28	-1.0	-57.55	277.75	-3.23	-60.78
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004810453	0	24	-1.0	-50.66	249.66	-4.28	-54.94
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810454	0	28	-1.0	-61.15	271.77	-4.33	-65.48
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810455	0	31	-1.0	-68.93	288.84	-2.83	-71.76
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004810456	0	32	-1.0	-60.51	284.25	-0.61	-61.12
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1F	REAL250004810457	0	28	-1.0	-70.15	271.98	-4.98	-75.13
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004810458	0	26	-1.0	-74.48	266.56	-4.22	-78.70
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004810459	0	30	-1.0	-66.04	277.81	-2.62	-68.66
NC(=O)CS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004810460	0	33	-1.0	-57.30	281.35	-3.68	-60.98
NC(=O)CS(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004810461	0	30	-1.0	-61.74	288.11	-4.33	-66.07
CCN1C=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004810462	0	27	-1.0	-71.00	262.14	-3.33	-74.33
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810463	0	26	-1.0	-58.53	262.07	-3.72	-62.25
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810464	0	30	-1.0	-56.54	269.26	-2.81	-59.35
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810465	0	25	-1.0	-55.23	255.67	-3.02	-58.25
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810466	0	34	-1.0	-58.74	288.48	-1.61	-60.35
NC(=O)CS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004810467	0	34	-1.0	-57.56	295.57	-1.25	-58.81
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810468	0	34	0.0	-63.78	285.47	-2.56	-66.34
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810468	1	34	0.0	-63.79	285.46	-2.54	-66.33
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810469	0	31	-1.0	-53.94	283.06	-1.82	-55.76
NC(=O)CS(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004810470	0	33	-1.0	-61.42	307.49	-1.67	-63.09
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004810471	0	27	-1.0	-60.07	264.29	-5.20	-65.27
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810472	0	34	-1.0	-55.53	286.69	-1.98	-57.51
CCC(CC(=O)[N-]S(=O)(=O)CC(N)=O)OC	REAL250004810473	0	31	-1.0	-58.72	273.04	-3.69	-62.41
CC(C)(C)O[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810474	0	38	-1.0	-61.78	321.71	-2.48	-64.26
CCC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1CCC1	REAL250004810475	0	37	-1.0	-58.11	304.18	-1.04	-59.15
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810476	0	31	-1.0	-60.22	287.00	-2.64	-62.86
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810477	0	31	-1.0	-58.93	287.14	-2.59	-61.52
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810478	0	29	-1.0	-60.40	278.49	-1.58	-61.98
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004810479	0	35	-1.0	-59.87	284.04	-1.54	-61.41
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810480	0	30	-1.0	-52.79	269.89	-3.45	-56.24
CCCC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)OC=N1	REAL250004810481	0	30	-1.0	-59.21	280.04	-5.78	-64.99
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004810482	0	30	-1.0	-64.28	275.46	-3.15	-67.43
NC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004810483	0	31	-1.0	-58.14	281.85	-4.27	-62.41
CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(N)=O)C=C1	REAL250004810484	0	37	-1.0	-58.09	328.74	0.33	-57.76
C=CC1(CC(=O)[N-]S(=O)(=O)CC(N)=O)CCOCC1	REAL250004810485	0	36	-1.0	-55.02	292.46	-3.54	-58.56
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004810486	0	28	-1.0	-68.41	265.75	-4.28	-72.69
CC1(C)CCC(C)(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004810487	0	40	-1.0	-60.90	313.84	-1.11	-62.01
CC12CC(C(=O)[N-]S(=O)(=O)CC(N)=O)(C1)CO2	REAL250004810488	0	30	-1.0	-57.44	270.29	-4.43	-61.87
N#CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1C(F)(F)F	REAL250004810489	0	26	-1.0	-50.96	270.58	-3.01	-53.97
NC(=O)CS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004810490	0	33	-1.0	-62.17	276.55	-3.75	-65.92
NC(=O)CS(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004810491	0	34	-1.0	-64.06	285.60	-4.38	-68.44
CC(=O)CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCCC1	REAL250004810492	0	36	-1.0	-72.36	305.81	-1.56	-73.92
NC(=O)CS(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004810493	0	36	-1.0	-56.16	306.65	-2.14	-58.30
N#CC1CCCC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810494	0	35	-1.0	-69.06	300.62	-1.64	-70.70
NC(=O)CS(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004810495	0	29	-1.0	-57.74	282.16	-3.82	-61.56
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004810496	0	34	-1.0	-60.80	294.09	-1.84	-62.64
CC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C12	REAL250004810497	0	31	-1.0	-66.26	282.03	-2.23	-68.49
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004810498	0	27	-1.0	-66.59	262.05	-3.82	-70.41
CC1=C2N=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CN2N=C1	REAL250004810499	0	30	-1.0	-60.00	287.09	-3.01	-63.01
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004810500	0	27	-1.0	-69.84	271.95	-2.32	-72.16
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004810501	0	27	-1.0	-62.14	272.04	-3.46	-65.60
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C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C2	REAL250004810617	0	33	-1.0	-58.46	293.46	-1.20	-59.66
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004810618	0	29	-1.0	-62.93	263.19	-2.40	-65.33
NC(=O)CS(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004810619	0	30	-1.0	-65.17	287.68	-3.79	-68.96
CC1=C(Cl)C=NN1CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810620	0	28	-1.0	-58.84	282.68	-3.49	-62.33
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CC=C21	REAL250004810621	0	30	-1.0	-80.20	284.75	-3.84	-84.04
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004810622	0	32	-1.0	-60.38	290.71	-4.95	-65.33
NC(=O)CS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004810623	0	35	-1.0	-59.24	287.90	-1.37	-60.61
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004810624	0	33	-1.0	-60.16	296.33	-0.35	-60.51
CCCOCCCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810625	0	34	-1.0	-59.02	302.86	-3.27	-62.29
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004810626	0	26	-1.0	-56.56	258.74	-3.10	-59.66
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004810627	0	30	-1.0	-62.16	277.73	-2.17	-64.33
CC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004810628	0	33	-1.0	-71.45	298.32	-1.11	-72.56
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004810629	0	27	-1.0	-62.82	271.66	-2.90	-65.72
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810630	0	39	-1.0	-57.70	309.51	-1.42	-59.12
COC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C2	REAL250004810631	0	36	-1.0	-58.40	313.38	-2.76	-61.16
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC(N)=O)C[C@@H]12	REAL250004810632	0	30	-1.0	-65.23	276.70	-3.90	-69.13
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC(N)=O)CO1	REAL250004810633	0	35	-1.0	-57.04	292.27	-3.56	-60.60
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004810634	0	35	-1.0	-72.84	296.60	-5.06	-77.90
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1C(F)(F)F	REAL250004810635	0	28	-1.0	-54.85	267.13	-2.55	-57.40
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004810636	0	38	-1.0	-59.01	298.35	-0.82	-59.83
CC12CC(C(=O)[N-]S(=O)(=O)CC(N)=O)(CO1)CCC2	REAL250004810637	0	36	-1.0	-58.77	297.04	-3.29	-62.06
NC(=O)CS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004810638	0	29	-1.0	-59.69	271.11	-2.18	-61.87
CN1C=NC2=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CC=C21	REAL250004810639	0	31	-1.0	-79.08	289.85	-1.00	-80.08
NC(=O)CS(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004810640	0	32	-1.0	-59.26	282.30	-1.74	-61.00
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004810641	0	29	-1.0	-64.07	272.07	-2.46	-66.53
CC1(CC(=O)[N-]S(=O)(=O)CC(N)=O)CCCO1	REAL250004810642	0	32	-1.0	-58.41	271.58	-3.31	-61.72
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)=N1	REAL250004810643	0	31	-1.0	-64.81	289.99	-4.91	-69.72
NC(=O)CS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004810644	0	29	-1.0	-68.72	265.90	-2.79	-71.51
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004810645	0	27	-1.0	-59.85	261.94	-3.75	-63.60
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004810646	0	32	-1.0	-58.54	284.61	-1.42	-59.96
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004810647	0	31	-1.0	-60.08	287.28	-3.78	-63.86
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810648	0	36	-1.0	-58.53	299.89	-1.66	-60.19
CC(C)N(C)C(=O)CCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810649	0	37	-1.0	-57.72	319.72	-3.09	-60.81
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004810650	0	25	-1.0	-55.04	271.38	-2.33	-57.37
NC(=O)CS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004810651	0	32	-1.0	-58.96	279.54	-2.03	-60.99
CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)CC(F)(F)F	REAL250004810652	0	30	-1.0	-57.58	277.03	-2.55	-60.13
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810653	0	35	-1.0	-60.50	302.76	-1.07	-61.57
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004810654	0	35	-1.0	-61.26	291.97	-1.37	-62.63
CC1COC2=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CC=C21	REAL250004810655	0	33	-1.0	-71.44	297.73	-1.14	-72.58
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004810656	0	32	-1.0	-59.04	290.90	-4.22	-63.26
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)CC(N)=O)CN12	REAL250004810657	0	31	-1.0	-55.53	283.18	-2.47	-58.00
CC12CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)(C1)CO2	REAL250004810658	0	33	-1.0	-60.30	287.04	-3.72	-64.02
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004810659	0	28	-1.0	-66.74	266.36	-1.89	-68.63
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004810660	0	38	-1.0	-60.99	300.61	-0.94	-61.93
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004810661	0	27	-1.0	-65.19	274.76	-2.98	-68.17
NC(=O)CS(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004810662	0	38	-1.0	-57.64	310.03	-0.67	-58.31
NC(=O)CS(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004810663	0	33	-1.0	-58.41	287.65	-5.42	-63.83
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=C1C#N	REAL250004810664	0	28	-1.0	-54.80	277.15	-3.40	-58.20
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004810665	0	25	-1.0	-66.04	242.68	-3.72	-69.76
NC(=O)CS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004810666	0	28	-1.0	-57.07	256.78	-2.81	-59.88
CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1=CC=C(C#N)C=C1	REAL250004810667	0	32	-1.0	-56.21	302.08	-0.99	-57.20
NC(=O)CS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004810668	0	29	-1.0	-54.73	261.29	-4.83	-59.56
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)CC(N)=O)O1	REAL250004810669	0	35	-1.0	-63.90	298.96	-2.31	-66.21
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004810670	0	27	-1.0	-56.70	273.59	-2.28	-58.98
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004810671	0	33	-1.0	-63.37	287.11	-2.64	-66.01
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004810672	0	34	-1.0	-55.74	293.72	-1.58	-57.32
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004810673	0	32	-1.0	-60.41	286.55	-1.64	-62.05
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004810674	0	27	-1.0	-56.52	263.39	-3.91	-60.43
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004810675	0	34	-1.0	-58.76	293.49	-1.47	-60.23
CN1C=C(SCC(=O)[N-]S(=O)(=O)CC(N)=O)C=N1	REAL250004810676	0	29	-1.0	-59.94	288.06	-3.59	-63.53
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004810677	0	36	-1.0	-62.59	307.78	-2.23	-64.82
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004810678	0	31	-1.0	-61.67	291.45	-0.89	-62.56
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004810679	0	29	-1.0	-57.07	276.83	-1.87	-58.94
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CC2=N1	REAL250004810680	0	31	-1.0	-57.11	290.24	-1.31	-58.42
CC1=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C2C=CNC2=N1	REAL250004810681	0	30	-1.0	-66.27	283.96	-3.57	-69.84
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004810682	0	40	-1.0	-58.66	307.08	-1.05	-59.71
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004810683	0	40	-1.0	-60.15	315.88	-0.80	-60.95
COC1=CN=NC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004810684	0	27	-1.0	-60.95	262.62	-6.19	-67.14
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810685	0	28	-1.0	-57.22	268.33	-2.54	-59.76
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810686	0	32	-1.0	-55.46	281.70	-5.84	-61.30
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810687	0	34	-1.0	-59.26	290.59	-1.82	-61.08
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810688	0	29	-1.0	-61.20	256.86	-4.95	-66.15
CC1(C)CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)CO1	REAL250004810689	0	35	-1.0	-58.60	300.11	-3.34	-61.94
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004810690	0	31	-1.0	-68.52	281.05	-5.11	-73.63
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004810691	0	33	-1.0	-57.10	280.66	-2.74	-59.84
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810692	0	30	-1.0	-54.74	282.19	-4.55	-59.29
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004810693	0	33	-1.0	-64.40	288.57	-2.44	-66.84
CC1CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004810694	0	37	-1.0	-58.45	297.51	-1.26	-59.71
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004810695	0	29	-1.0	-64.76	269.50	-1.12	-65.88
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004810696	0	25	-1.0	-64.29	238.01	-3.26	-67.55
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004810697	0	27	-1.0	-66.15	264.37	-1.47	-67.62
COC(=O)C1CCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810698	0	34	-1.0	-60.12	301.16	-2.40	-62.52
CC1=NNC(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1Cl	REAL250004810699	0	25	-1.0	-55.12	259.94	-5.09	-60.21
N#CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC(=O)C1	REAL250004810700	0	25	-1.0	-50.13	253.19	-4.34	-54.47
CC12CC(C(=O)[N-]S(=O)(=O)CC(N)=O)(C1)CCO2	REAL250004810701	0	33	-1.0	-58.84	282.89	-3.75	-62.59
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810702	0	31	-1.0	-59.79	280.36	-2.80	-62.59
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004810703	0	28	-1.0	-59.98	279.72	-3.58	-63.56
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CCCCNC1=O	REAL250004810704	0	35	-1.0	-51.72	284.89	-5.04	-56.76
NC(=O)CS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004810705	0	30	-1.0	-61.50	270.92	-3.16	-64.66
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004810706	0	35	-1.0	-60.51	299.35	-0.93	-61.44
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004810707	0	31	-1.0	-63.46	300.53	-0.90	-64.36
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004810708	0	38	-1.0	-60.07	310.37	-0.69	-60.76
CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CCCC1	REAL250004810709	0	32	-1.0	-59.80	274.57	-2.03	-61.83
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004810710	0	30	-1.0	-63.49	275.45	-3.21	-66.70
CC1CC(C(=O)[N-]S(=O)(=O)CC(N)=O)CCS1	REAL250004810711	0	32	-1.0	-56.45	286.81	-1.90	-58.35
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004810712	0	33	-1.0	-68.21	301.57	-2.65	-70.86
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004810713	0	32	-1.0	-60.57	275.10	-1.57	-62.14
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004810714	0	31	-1.0	-59.26	280.69	-1.84	-61.10
COC12CCC(C(=O)[N-]S(=O)(=O)CC(N)=O)(CC1)C2	REAL250004810715	0	36	-1.0	-61.24	304.16	-3.27	-64.51
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810716	0	30	-1.0	-57.04	269.85	-2.78	-59.82
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004810717	0	30	-1.0	-62.91	286.09	-4.99	-67.90
COC1CC(CCC(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810718	0	35	-1.0	-59.65	307.53	-3.07	-62.72
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N2C=CC=CC2=N1	REAL250004810719	0	31	-1.0	-66.81	284.27	-1.30	-68.11
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=NO1	REAL250004810720	0	30	-1.0	-62.04	279.47	-3.11	-65.15
NC(=O)CS(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004810721	0	32	-1.0	-57.00	286.29	-1.70	-58.70
NC(=O)CS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004810722	0	32	-1.0	-58.29	287.72	-3.54	-61.83
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004810722	1	32	-1.0	-58.29	287.72	-3.54	-61.83
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC(N)=O)CC(C)O1	REAL250004810723	0	38	-1.0	-59.85	313.75	-2.85	-62.70
NC(=O)CS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004810724	0	27	-1.0	-57.76	262.58	-4.76	-62.52
NC(=O)CS(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004810725	0	31	-1.0	-75.03	290.72	-3.71	-78.74
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810726	0	32	-1.0	-61.43	283.63	-6.53	-67.96
CCC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CS1	REAL250004810727	0	28	-1.0	-60.60	271.54	-2.12	-62.72
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810728	0	34	0.0	-66.40	289.65	-2.42	-68.82
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CC(N)=O)N=N1	REAL250004810729	0	33	-1.0	-60.47	305.90	-3.87	-64.34
COC(=O)[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC(N)=O)C1(C)C	REAL250004810730	0	34	-1.0	-61.55	301.33	-2.37	-63.92
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=NN1C	REAL250004810731	0	34	-1.0	-67.76	307.98	-2.83	-70.59
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC(N)=O)=C1	REAL250004810732	0	34	-1.0	-58.32	305.78	-2.21	-60.53
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC(N)=O)CC1	REAL250004810733	0	40	0.0	-61.75	313.22	-1.51	-63.26
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=NO1	REAL250004810734	0	33	-1.0	-60.88	301.17	-2.45	-63.33
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810735	0	31	-1.0	-61.83	290.06	-2.31	-64.14
CC1=[NH+]C=C2C=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CN21	REAL250004810736	0	31	-1.0	-58.11	290.40	-1.25	-59.36
CC1=NC=C2C=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CN21	REAL250004810736	1	31	-1.0	-58.11	290.40	-1.25	-59.36
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004810737	0	32	-1.0	-59.04	290.91	-4.21	-63.25
NC(=O)CS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004810738	0	32	-1.0	-56.08	279.31	-4.04	-60.12
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810739	0	30	-1.0	-59.65	265.68	-3.16	-62.81
N#CC1(C(=O)[N-]S(=O)(=O)CC(N)=O)CC2CC2C1	REAL250004810740	0	30	-1.0	-54.02	277.46	-2.19	-56.21
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810741	0	36	-1.0	-56.54	306.09	-2.94	-59.48
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810742	0	32	-1.0	-53.03	280.92	-5.77	-58.80
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004810743	0	30	-1.0	-60.08	271.92	-5.88	-65.96
CC1=C(C(N)=O)C=CC=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810744	0	32	-1.0	-70.13	286.59	-5.06	-75.19
CC1CC(CC(=O)[N-]S(=O)(=O)CC(N)=O)C(C)O1	REAL250004810745	0	35	-1.0	-56.77	295.23	-3.47	-60.24
NC(=O)CS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004810746	0	22	-1.0	-58.17	241.77	-3.95	-62.12
NC(=O)CS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004810747	0	27	-1.0	-61.62	271.74	-2.65	-64.27
CC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)SC(F)=C1	REAL250004810748	0	25	-1.0	-54.73	256.45	-2.79	-57.52
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)CC(N)=O)[C@@H]1C(F)F	REAL250004810749	0	31	-1.0	-60.10	274.59	-2.04	-62.14
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CC=C21	REAL250004810750	0	30	-1.0	-80.20	284.75	-3.84	-84.04
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004810751	0	31	-1.0	-64.71	287.27	-2.27	-66.98
COC1=NC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(C)=N1	REAL250004810752	0	30	-1.0	-53.93	280.45	-7.18	-61.11
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810753	0	33	-1.0	-56.94	297.12	-2.39	-59.33
NC(=O)CS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004810754	0	30	-1.0	-61.26	261.91	-1.94	-63.20
NC(=O)CS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004810755	0	32	-1.0	-57.28	289.28	-1.59	-58.87
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004810756	0	31	-1.0	-67.90	278.81	-1.76	-69.66
CC1=CC(C(=O)[N-]S(=O)(=O)CC(N)=O)=CN1C	REAL250004810757	0	29	-1.0	-69.84	270.32	-2.47	-72.31
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C(F)=C1	REAL250004810758	0	31	-1.0	-66.41	289.41	-0.97	-67.38
CCOC1=C(C(=O)[N-]S(=O)(=O)CC(N)=O)C=CS1	REAL250004810759	0	29	-1.0	-68.54	284.90	-2.31	-70.85
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810760	0	34	0.0	-74.98	306.82	-2.22	-77.20
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810761	0	37	0.0	-61.05	303.12	-1.90	-62.95
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810761	1	37	0.0	-61.05	303.12	-1.90	-62.95
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004810762	0	32	-1.0	-60.66	292.26	-0.53	-61.19
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250004810763	0	35	-1.0	-61.87	307.08	-0.13	-62.00
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810764	0	40	0.0	-50.76	318.41	-0.99	-51.75
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(N)=O)C1	REAL250004810764	1	40	0.0	-50.76	318.41	-0.99	-51.75
NC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004810765	0	31	-1.0	-59.49	281.35	-0.98	-60.47
CCCCCCOCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810766	0	36	-1.0	-56.32	322.27	1.25	-55.07
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C(Cl)O1	REAL250004810767	0	21	-1.0	-53.91	238.82	-1.34	-55.25
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004810768	0	28	-1.0	-61.31	275.34	-0.91	-62.22
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810769	0	27	-1.0	-53.31	273.10	0.47	-52.84
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCOCC1	REAL250004810770	0	28	-1.0	-55.38	254.93	-2.11	-57.49
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C(F)C(F)=C1	REAL250004810771	0	24	-1.0	-50.85	252.03	0.28	-50.57
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810772	0	27	-1.0	-58.90	272.01	0.49	-58.41
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004810773	0	28	-1.0	-58.82	276.20	0.26	-58.56
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810774	0	25	-1.0	-56.50	260.18	0.54	-55.96
O=C(CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810775	0	27	-1.0	-54.40	268.13	0.81	-53.59
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810776	0	33	-1.0	-55.11	281.56	1.03	-54.08
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004810777	0	31	-1.0	-57.26	292.04	1.34	-55.92
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC(F)=CC(F)=C1	REAL250004810778	0	24	-1.0	-51.15	252.16	0.29	-50.86
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810779	0	31	-1.0	-59.85	290.03	0.10	-59.75
O=C(CN1CCSC1=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810780	0	26	-1.0	-61.91	265.59	-1.91	-63.82
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C(C)S1	REAL250004810781	0	27	-1.0	-57.91	269.30	0.58	-57.33
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004810782	0	30	-1.0	-55.96	283.12	1.42	-54.54
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1F	REAL250004810783	0	27	-1.0	-56.00	266.03	0.87	-55.13
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC=C1C	REAL250004810784	0	31	-1.0	-58.56	288.87	0.19	-58.37
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004810785	0	27	-1.0	-53.42	266.44	-3.13	-56.55
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810786	0	30	-1.0	-55.33	287.28	0.49	-54.84
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2CCC1C2	REAL250004810787	0	31	-1.0	-57.28	267.55	0.60	-56.68
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1Cl	REAL250004810788	0	24	-1.0	-59.08	251.87	0.67	-58.41
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C(F)C=C1	REAL250004810789	0	24	-1.0	-53.28	245.74	0.23	-53.05
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C(Cl)C=C1	REAL250004810790	0	24	-1.0	-53.70	256.06	0.68	-53.02
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CN=C1	REAL250004810791	0	23	-1.0	-56.19	234.31	-1.62	-57.81
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810792	0	24	-1.0	-54.32	251.94	-0.14	-54.46
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C([N+](=O)[O-])C=C1	REAL250004810793	0	26	-1.0	-49.40	267.52	0.83	-48.57
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)SC=C1	REAL250004810794	0	24	-1.0	-57.29	247.43	-0.24	-57.53
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)S1	REAL250004810795	0	24	-1.0	-58.23	252.33	-0.13	-58.36
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC(Cl)=C1	REAL250004810796	0	24	-1.0	-56.55	256.07	0.67	-55.88
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810797	0	25	-1.0	-58.34	254.29	-0.56	-58.90
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004810798	0	28	-1.0	-57.46	268.75	-0.53	-57.99
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1F	REAL250004810799	0	24	-1.0	-62.92	243.90	0.23	-62.69
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004810800	0	24	-1.0	-59.11	239.34	0.16	-58.95
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810801	0	30	-1.0	-54.70	283.11	1.55	-53.15
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCCC1	REAL250004810802	0	30	-1.0	-55.74	263.88	0.30	-55.44
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004810803	0	33	-1.0	-58.45	299.50	2.07	-56.38
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CSC=C1	REAL250004810804	0	21	-1.0	-57.93	230.51	-0.99	-58.92
O=C(CCC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810805	0	30	-1.0	-52.40	289.52	1.62	-50.78
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CO1	REAL250004810806	0	24	-1.0	-57.96	240.08	-1.15	-59.11
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810807	0	28	-1.0	-56.36	257.07	0.30	-56.06
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810808	0	31	-1.0	-60.76	294.41	-0.12	-60.88
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC2=C(N1)SC=C2	REAL250004810809	0	25	-1.0	-55.70	262.94	-1.04	-56.74
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810810	0	25	-1.0	-55.48	260.47	0.52	-54.96
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1(C)C	REAL250004810811	0	37	-1.0	-59.76	318.80	2.33	-57.43
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810812	0	33	-1.0	-54.82	304.52	2.21	-52.61
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810813	0	28	-1.0	-60.71	268.82	-0.55	-61.26
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004810814	0	31	-1.0	-55.78	291.22	0.04	-55.74
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C2OCOC2=C1	REAL250004810815	0	27	-1.0	-56.30	265.37	-1.16	-57.46
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004810816	0	25	-1.0	-52.81	260.14	0.55	-52.26
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810817	0	27	-1.0	-58.38	255.39	0.82	-57.56
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810818	0	30	-1.0	-59.01	276.79	1.49	-57.52
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC(C)=C1	REAL250004810819	0	30	-1.0	-60.35	282.15	1.48	-58.87
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810820	0	33	-1.0	-54.48	287.41	1.14	-53.34
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004810821	0	31	-1.0	-57.21	290.60	0.41	-56.80
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC(F)=C1	REAL250004810822	0	24	-1.0	-56.76	245.75	0.22	-56.54
O=C(CC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810823	0	27	-1.0	-52.68	268.13	0.81	-51.87
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CS1	REAL250004810824	0	21	-1.0	-57.19	230.53	-0.92	-58.11
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C(F)C=C1F	REAL250004810825	0	24	-1.0	-56.03	250.29	0.30	-55.73
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1C	REAL250004810826	0	33	-1.0	-56.89	300.13	1.95	-54.94
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810827	0	33	-1.0	-59.54	302.58	-0.51	-60.05
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=NN1C	REAL250004810828	0	27	-1.0	-58.62	259.28	-1.69	-60.31
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810829	0	33	-1.0	-55.00	305.79	-0.23	-55.23
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810830	0	30	-1.0	-52.44	285.35	-1.46	-53.90
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004810831	0	26	-1.0	-63.07	256.78	-1.14	-64.21
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C2N=CC=CN2N=C1	REAL250004810832	0	26	-1.0	-71.30	263.05	-1.00	-72.30
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004810833	0	30	-1.0	-58.71	282.22	1.60	-57.11
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(C)=C1	REAL250004810834	0	30	-1.0	-58.56	276.78	1.50	-57.06
O=C(CC1=CC=CC=C1F)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810835	0	27	-1.0	-58.64	267.13	0.78	-57.86
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810836	0	31	-1.0	-57.64	290.71	1.38	-56.26
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810837	0	27	-1.0	-59.61	260.74	0.82	-58.79
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1C	REAL250004810838	0	30	-1.0	-60.35	277.71	1.36	-58.99
O=C(CSC1=CC=NC=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810839	0	27	-1.0	-53.31	275.36	-0.56	-53.87
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810840	0	31	-1.0	-58.02	288.28	1.25	-56.77
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810841	0	31	-1.0	-57.72	291.22	0.04	-57.68
O=C(CCC1CCCCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810842	0	36	-1.0	-54.30	303.89	1.72	-52.58
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)S1	REAL250004810843	0	26	-1.0	-56.27	264.44	-1.45	-57.72
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004810844	0	24	-1.0	-58.00	243.74	-2.17	-60.17
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC=CCC1	REAL250004810845	0	28	-1.0	-55.07	255.71	0.20	-54.87
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C(C)O1	REAL250004810846	0	27	-1.0	-58.21	261.99	-0.32	-58.53
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810847	0	31	-1.0	-57.89	289.18	1.78	-56.11
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810848	0	31	-1.0	-57.71	292.04	1.34	-56.37
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C(Cl)S1	REAL250004810849	0	21	-1.0	-52.68	247.54	-0.30	-52.98
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810850	0	31	-1.0	-57.54	293.05	1.92	-55.62
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810851	0	30	-1.0	-56.16	278.49	1.24	-54.92
O=C(CN1C=CC=CC1=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810852	0	27	-1.0	-64.58	265.89	-0.64	-65.22
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C2CCCC2=C1	REAL250004810853	0	31	-1.0	-60.36	284.87	2.06	-58.30
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810854	0	32	-1.0	-53.13	300.24	0.31	-52.82
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004810855	0	31	-1.0	-58.82	294.40	-0.11	-58.93
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004810856	0	28	-1.0	-59.34	273.83	-3.06	-62.40
O=C(CCC1=CC=CC=C1F)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810857	0	30	-1.0	-57.41	288.68	1.58	-55.83
N#CCSCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810858	0	22	-1.0	-57.42	245.58	-1.18	-58.60
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC2=CC=CC=C2O1	REAL250004810859	0	27	-1.0	-59.67	268.82	0.43	-59.24
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004810860	0	33	-1.0	-54.38	296.56	1.99	-52.39
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810861	0	25	-1.0	-59.22	243.42	-0.00	-59.22
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC2=C(CCC2)S1	REAL250004810862	0	28	-1.0	-59.06	276.41	1.10	-57.96
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004810863	0	31	-1.0	-57.51	293.04	1.93	-55.58
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810864	0	25	-1.0	-50.63	251.20	-5.14	-55.77
CSC(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810865	0	24	-1.0	-56.24	243.32	-1.23	-57.47
CCSCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810866	0	27	-1.0	-52.20	267.90	-0.12	-52.32
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004810867	0	27	-1.0	-59.10	265.16	-0.35	-59.45
NC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810868	0	28	-1.0	-68.56	273.84	-3.06	-71.62
CN1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1=O	REAL250004810869	0	31	-1.0	-55.63	280.13	-1.69	-57.32
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CC1=O	REAL250004810870	0	27	-1.0	-53.00	263.81	-1.04	-54.04
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810871	0	31	-1.0	-57.49	287.21	0.07	-57.42
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=NN1C	REAL250004810872	0	30	-1.0	-59.33	281.59	-0.95	-60.28
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=NN1C	REAL250004810873	0	33	-1.0	-59.78	303.12	-0.17	-59.95
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810874	0	27	-1.0	-52.62	263.86	-2.24	-54.86
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810875	0	31	-1.0	-56.24	279.62	-1.15	-57.39
O=C([N-]S(=O)(=O)C1=NNC=N1)C1COCCO1	REAL250004810876	0	26	-1.0	-55.53	246.82	-2.84	-58.37
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810877	0	26	-1.0	-52.59	255.82	-0.56	-53.15
O=C(COC1CCCCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810878	0	34	-1.0	-57.00	298.18	0.77	-56.23
CCOCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810879	0	30	-1.0	-55.62	278.73	-1.44	-57.06
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810880	0	30	-1.0	-52.60	277.50	-1.46	-54.06
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810881	0	28	-1.0	-59.89	272.22	-2.24	-62.13
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810882	0	25	-1.0	-63.78	244.69	-1.38	-65.16
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NOC2=C1CCCC2	REAL250004810883	0	30	-1.0	-62.49	277.99	0.00	-62.49
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C([N+](=O)[O-])N1	REAL250004810884	0	24	-1.0	-48.88	256.28	-0.63	-49.51
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810885	0	28	-1.0	-54.97	274.09	-1.11	-56.08
O=C(COCC1CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810886	0	28	-1.0	-56.80	267.95	-0.31	-57.11
CC(C)(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810887	0	33	-1.0	-53.09	302.69	-1.11	-54.20
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004810888	0	27	-1.0	-59.01	260.74	0.83	-58.18
O=C(CC1CCCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810889	0	30	-1.0	-55.18	264.90	0.39	-54.79
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810890	0	31	-1.0	-65.40	288.52	1.64	-63.76
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1C	REAL250004810891	0	30	-1.0	-59.11	272.21	1.37	-57.74
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810892	0	24	-1.0	-53.88	251.70	-0.31	-54.19
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810893	0	35	-1.0	-54.12	299.22	1.86	-52.26
N#CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810894	0	28	-1.0	-63.88	281.58	1.32	-62.56
CCC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004810895	0	33	-1.0	-55.62	294.92	2.57	-53.05
CCCCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810896	0	32	-1.0	-53.88	287.70	0.87	-53.01
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810897	0	31	-1.0	-56.78	295.20	-3.59	-60.37
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810898	0	27	-1.0	-61.03	262.51	-3.92	-64.95
O=C(CC1CCCO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810899	0	28	-1.0	-60.27	257.80	-1.18	-61.45
COCCSCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810900	0	28	-1.0	-54.16	279.90	-1.84	-56.00
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810901	0	28	-1.0	-54.06	267.79	-1.56	-55.62
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810902	0	25	-1.0	-50.41	245.71	-1.19	-51.60
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810903	0	28	-1.0	-50.59	264.52	-0.49	-51.08
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810904	0	31	-1.0	-52.36	288.72	0.02	-52.34
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810905	0	27	-1.0	-53.00	260.92	-3.72	-56.72
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004810906	0	24	-1.0	-59.43	243.68	-1.13	-60.56
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2=CC=CC=C2)CC1	REAL250004810907	0	31	-1.0	-57.59	282.85	2.56	-55.03
C=CCSCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810908	0	25	-1.0	-55.06	259.04	-0.36	-55.42
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)OC=C1	REAL250004810909	0	24	-1.0	-59.29	239.65	-1.27	-60.56
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C(C)O1	REAL250004810910	0	30	-1.0	-61.19	285.29	0.21	-60.98
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N1C	REAL250004810911	0	28	-1.0	-59.44	262.70	0.47	-58.97
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004810912	0	28	-1.0	-59.81	277.33	-2.07	-61.88
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810913	0	28	-1.0	-61.75	275.06	1.17	-60.58
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810914	0	27	-1.0	-55.60	261.79	0.89	-54.71
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C2OCCC2=C1	REAL250004810915	0	29	-1.0	-57.88	275.23	0.00	-57.88
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC(C2CC2)=NN1	REAL250004810916	0	28	-1.0	-52.71	272.33	-1.48	-54.19
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)CC(C)(C)C	REAL250004810917	0	38	-1.0	-54.52	308.92	1.36	-53.16
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C(C)N1C	REAL250004810918	0	31	-1.0	-65.40	283.73	0.63	-64.77
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810919	0	27	-1.0	-54.18	263.86	-0.34	-54.52
O=C(CCC1=CC=CS1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810920	0	27	-1.0	-53.62	273.34	0.64	-52.98
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004810921	0	28	-1.0	-56.93	279.39	1.17	-55.76
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810922	0	26	-1.0	-53.63	260.44	-1.11	-54.74
O=C(COCC1=CC=CC=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810923	0	31	-1.0	-58.11	296.19	1.15	-56.96
O=C(COC1CCCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810924	0	31	-1.0	-57.05	281.23	0.16	-56.89
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810925	0	30	-1.0	-52.81	281.24	-2.91	-55.72
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810926	0	27	-1.0	-53.92	264.11	-1.27	-55.19
CN(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)S(C)(=O)=O	REAL250004810927	0	28	-1.0	-69.72	279.45	-4.77	-74.49
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810928	0	27	-1.0	-63.24	258.74	-2.19	-65.43
CC(C)SCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810929	0	27	-1.0	-55.35	264.51	-0.29	-55.64
CCCCSCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810930	0	30	-1.0	-54.78	289.23	0.66	-54.12
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC(F)=CC=C1F	REAL250004810931	0	24	-1.0	-58.39	250.30	0.30	-58.09
CC1=CC(OCC(=O)[N-]S(=O)(=O)C2=NNC=N2)=NO1	REAL250004810932	0	27	-1.0	-58.86	270.47	-2.39	-61.25
O=C(CCN1C=CC=CC1=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810933	0	30	-1.0	-63.14	286.92	-0.19	-63.33
NC(=O)NCCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810934	0	32	-1.0	-61.89	298.43	-5.14	-67.03
CSCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810935	0	24	-1.0	-52.18	246.44	-1.00	-53.18
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810936	0	30	-1.0	-55.93	281.10	0.19	-55.74
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810937	0	29	-1.0	-55.15	278.85	-0.49	-55.64
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810938	0	33	-1.0	-52.16	299.11	-2.51	-54.67
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810939	0	29	-1.0	-53.98	281.92	-0.36	-54.34
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC(=O)N(C2CC2)C1	REAL250004810940	0	32	-1.0	-52.59	290.84	-0.75	-53.34
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810941	0	32	-1.0	-54.56	302.16	0.26	-54.30
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC2=CNN=C21	REAL250004810942	0	27	-1.0	-62.22	263.76	-1.05	-63.27
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C2NN=CC2=CC=C1	REAL250004810942	1	27	-1.0	-62.22	263.76	-1.05	-63.27
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC1(Cl)Cl	REAL250004810943	0	21	-1.0	-51.79	245.23	-0.44	-52.23
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)S1	REAL250004810944	0	27	-1.0	-57.79	273.84	0.66	-57.13
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1C	REAL250004810945	0	34	-1.0	-65.25	305.46	1.52	-63.73
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810946	0	31	-1.0	-65.30	288.06	1.39	-63.91
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1[N+](=O)[O-]	REAL250004810947	0	26	-1.0	-71.20	263.84	1.42	-69.78
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC([N+](=O)[O-])=C1	REAL250004810948	0	26	-1.0	-57.13	267.54	0.82	-56.31
CCCCCCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810949	0	38	-1.0	-54.14	330.69	2.43	-51.71
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810950	0	28	-1.0	-64.73	266.67	0.72	-64.01
CCCCCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810951	0	35	-1.0	-53.83	309.19	1.65	-52.18
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004810952	0	33	-1.0	-57.26	294.33	1.68	-55.58
COC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004810953	0	31	-1.0	-58.58	294.05	0.91	-57.67
O=C(CCCC1=CC=CC=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810954	0	33	-1.0	-55.65	304.61	2.33	-53.32
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810955	0	30	-1.0	-52.70	282.69	-1.70	-54.40
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN2C=CC=CC2=N1	REAL250004810956	0	27	-1.0	-68.19	268.07	0.46	-67.73
CCCSCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810957	0	27	-1.0	-54.96	267.73	-0.12	-55.08
CC(=CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC1	REAL250004810958	0	28	-1.0	-56.36	259.30	0.51	-55.85
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC=N1	REAL250004810959	0	27	-1.0	-55.34	266.70	-3.14	-58.48
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=NC(Cl)=C1	REAL250004810960	0	23	-1.0	-52.01	251.38	-1.20	-53.21
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CN1	REAL250004810961	0	26	-1.0	-66.89	262.87	-5.35	-72.24
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC2=C1OCO2	REAL250004810962	0	27	-1.0	-63.58	264.70	-0.53	-64.11
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810963	0	32	-1.0	-57.38	282.71	1.68	-55.70
CC(=CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004810964	0	31	-1.0	-56.54	291.53	2.06	-54.48
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810965	0	28	-1.0	-58.17	257.13	0.36	-57.81
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810966	0	27	-1.0	-53.91	260.21	-1.12	-55.03
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004810967	0	31	-1.0	-60.72	290.68	0.38	-60.34
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004810968	0	30	-1.0	-56.61	285.93	-0.67	-57.28
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C(Cl)N=CS1	REAL250004810969	0	20	-1.0	-56.08	239.43	-2.34	-58.42
CCCCSC(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810970	0	33	-1.0	-56.03	307.78	1.23	-54.80
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810971	0	26	-1.0	-54.60	267.90	-1.34	-55.94
CC(C)CCSCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810972	0	33	-1.0	-54.66	306.80	1.17	-53.49
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810973	0	30	-1.0	-57.62	272.98	-0.54	-58.16
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810974	0	33	-1.0	-57.42	298.10	0.28	-57.14
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810975	0	30	-1.0	-56.09	274.37	0.61	-55.48
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)S1	REAL250004810976	0	27	-1.0	-55.14	273.83	0.65	-54.49
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)SC=C1	REAL250004810977	0	27	-1.0	-57.73	267.90	0.48	-57.25
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810978	0	23	-1.0	-69.04	243.23	-5.20	-74.24
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC2=C1CCC2	REAL250004810979	0	31	-1.0	-61.46	281.83	2.03	-59.43
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810980	0	33	-1.0	-59.60	303.34	-0.26	-59.86
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810981	0	31	-1.0	-57.55	287.94	0.41	-57.14
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC1	REAL250004810982	0	30	-1.0	-54.15	269.59	0.58	-53.57
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810983	0	36	-1.0	-55.35	291.98	1.27	-54.08
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810984	0	34	-1.0	-54.27	300.14	2.03	-52.24
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)S1	REAL250004810985	0	26	-1.0	-55.85	268.92	-1.32	-57.17
C=CCCOCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810986	0	28	-1.0	-56.10	270.59	-0.53	-56.63
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(=O)N1	REAL250004810987	0	27	-1.0	-73.92	263.53	-2.02	-75.94
COCCOCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810988	0	31	-1.0	-54.33	290.86	-2.94	-57.27
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CNC(=O)C1	REAL250004810989	0	25	-1.0	-51.83	242.24	-4.66	-56.49
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810990	0	33	-1.0	-56.91	299.50	0.37	-56.54
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810991	0	33	-1.0	-56.14	296.84	0.20	-55.94
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810992	0	36	-1.0	-56.85	317.06	0.89	-55.96
COCCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810993	0	30	-1.0	-53.72	278.37	-1.62	-55.34
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CSC(C2CC2)=N1	REAL250004810994	0	27	-1.0	-62.36	276.84	-0.81	-63.17
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810995	0	31	-1.0	-56.60	290.81	0.15	-56.45
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1C1CC1	REAL250004810996	0	31	-1.0	-59.57	289.01	-0.30	-59.87
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C2COCC2=C1	REAL250004810997	0	29	-1.0	-57.57	275.33	-0.55	-58.12
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)S1	REAL250004810998	0	23	-1.0	-56.38	247.43	-2.07	-58.45
O=C(C=CC1=CSC=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004810999	0	24	-1.0	-60.50	258.07	-1.56	-62.06
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811000	0	24	-1.0	-53.15	238.27	-1.70	-54.85
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004811001	0	27	-1.0	-52.78	271.24	-4.79	-57.57
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C(F)(F)F)CC1	REAL250004811002	0	24	-1.0	-53.11	247.32	-0.17	-53.28
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004811003	0	27	-1.0	-57.59	264.53	-1.47	-59.06
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811004	0	30	-1.0	-54.24	282.03	-0.27	-54.51
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811005	0	30	-1.0	-56.23	283.12	1.41	-54.82
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCCCC1	REAL250004811006	0	33	-1.0	-55.59	274.66	0.71	-54.88
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004811007	0	28	-1.0	-52.80	282.57	1.14	-51.66
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC(F)=C1F	REAL250004811008	0	24	-1.0	-61.39	250.19	0.30	-61.09
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCOCC1	REAL250004811009	0	31	-1.0	-54.83	268.72	-1.69	-56.52
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1C	REAL250004811010	0	33	-1.0	-60.57	307.22	-0.31	-60.88
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811011	0	36	-1.0	-55.21	295.36	1.41	-53.80
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811012	0	32	-1.0	-53.97	279.66	0.55	-53.42
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811013	0	32	-1.0	-55.72	290.70	-0.10	-55.82
CCSC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)C	REAL250004811014	0	33	-1.0	-56.95	298.04	1.12	-55.83
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811015	0	35	-1.0	-54.08	296.81	1.06	-53.02
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811016	0	27	-1.0	-62.88	265.29	0.90	-61.98
O=C(CCN1CCCC1=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811017	0	31	-1.0	-61.41	287.76	-1.19	-62.60
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811018	0	33	-1.0	-56.72	299.90	1.90	-54.82
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCOC1	REAL250004811019	0	28	-1.0	-53.41	254.89	-2.09	-55.50
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CSC=N1	REAL250004811020	0	20	-1.0	-61.38	225.05	-3.05	-64.43
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811021	0	34	-1.0	-56.17	286.56	1.32	-54.85
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C(C2CC2)C=CS1	REAL250004811022	0	28	-1.0	-59.63	276.13	1.18	-58.45
O=C(CCCN1C=CC=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811023	0	30	-1.0	-61.07	285.61	-0.49	-61.56
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811024	0	34	-1.0	-61.85	311.98	-0.98	-62.83
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=CO1	REAL250004811025	0	23	-1.0	-60.25	236.16	-4.59	-64.84
COC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)SC=C1	REAL250004811026	0	25	-1.0	-65.65	258.73	-0.61	-66.26
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004811027	0	33	-1.0	-56.64	300.06	1.94	-54.70
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004811028	0	30	-1.0	-56.85	264.08	0.15	-56.70
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1=O	REAL250004811029	0	27	-1.0	-77.14	262.70	-0.74	-77.88
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC2=CC=CC=C21	REAL250004811030	0	31	-1.0	-56.96	284.03	1.80	-55.16
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811031	0	28	-1.0	-57.20	273.34	-4.51	-61.71
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811032	0	33	-1.0	-54.85	298.45	2.02	-52.83
COC(=O)NCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811033	0	31	-1.0	-55.12	294.83	-3.72	-58.84
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811034	0	31	-1.0	-55.58	277.60	0.97	-54.61
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811035	0	35	-1.0	-54.37	299.93	0.99	-53.38
CCC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)C	REAL250004811036	0	35	-1.0	-55.33	289.25	0.73	-54.60
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN=C(C2CC2)S1	REAL250004811037	0	27	-1.0	-56.28	278.60	-0.37	-56.65
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC=C1F	REAL250004811038	0	27	-1.0	-53.59	266.02	0.86	-52.73
O=C(COCC1CCCO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811039	0	32	-1.0	-61.70	293.36	-1.42	-63.12
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=COC2=CC=CC=C12	REAL250004811040	0	27	-1.0	-61.21	267.45	0.39	-60.82
O=C([N-]S(=O)(=O)C1=NNC=N1)C1COC2=CC=CC=C21	REAL250004811041	0	29	-1.0	-58.18	275.15	-0.20	-58.38
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811042	0	32	-1.0	-56.67	289.76	-0.74	-57.41
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811043	0	29	-1.0	-68.01	286.84	-3.92	-71.93
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811044	0	27	-1.0	-58.59	261.88	-1.56	-60.15
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811045	0	25	-1.0	-56.74	265.13	-0.78	-57.52
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811046	0	33	-1.0	-55.06	299.48	2.01	-53.05
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004811047	0	27	-1.0	-57.80	265.26	-1.30	-59.10
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004811048	0	26	-1.0	-50.66	261.35	-5.16	-55.82
CCCCOCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811049	0	30	-1.0	-56.17	279.28	-0.31	-56.48
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN2C=NN=C2C=C1	REAL250004811050	0	26	-1.0	-51.55	260.34	1.44	-50.11
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004811051	0	31	-1.0	-53.26	282.31	-2.26	-55.52
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811052	0	31	-1.0	-53.93	272.61	-1.37	-55.30
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811053	0	26	-1.0	-56.20	267.42	-1.43	-57.63
CSCC(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811054	0	27	-1.0	-52.38	264.85	-0.44	-52.82
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1F	REAL250004811055	0	30	-1.0	-56.33	283.68	1.28	-55.05
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811056	0	33	-1.0	-64.53	304.30	-2.30	-66.83
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(C)=C1	REAL250004811057	0	31	-1.0	-57.05	284.78	0.15	-56.90
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2=CC=CC=C21	REAL250004811058	0	28	-1.0	-57.30	266.77	1.30	-56.00
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811059	0	33	-1.0	-55.98	284.72	0.91	-55.07
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=CO1	REAL250004811060	0	29	-1.0	-61.22	276.07	-3.21	-64.43
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811061	0	33	-1.0	-56.72	306.08	-0.14	-56.86
O=C(COC1CCOCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811062	0	32	-1.0	-57.68	289.37	-1.62	-59.30
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811063	0	38	-1.0	-54.40	315.25	1.85	-52.55
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCSCC1	REAL250004811064	0	28	-1.0	-52.69	263.27	0.04	-52.65
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811065	0	30	-1.0	-65.42	283.20	-0.84	-66.26
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811066	0	36	-1.0	-55.20	295.36	1.42	-53.78
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)(C)C	REAL250004811067	0	32	-1.0	-53.88	268.18	-0.01	-53.89
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811068	0	36	-1.0	-55.51	304.23	1.64	-53.87
O=C(CCC1CCCCO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811069	0	34	-1.0	-55.66	297.72	-0.33	-55.99
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811070	0	31	-1.0	-51.51	286.34	-0.54	-52.05
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811071	0	34	-1.0	-57.86	298.02	0.79	-57.07
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2CCC1O2	REAL250004811072	0	29	-1.0	-53.15	255.36	-1.92	-55.07
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=NN1CC	REAL250004811073	0	32	-1.0	-61.99	298.56	-1.57	-63.56
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC(F)=C1	REAL250004811074	0	30	-1.0	-53.29	285.05	1.33	-51.96
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=NN1C	REAL250004811075	0	26	-1.0	-61.31	255.26	-3.14	-64.45
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CS1	REAL250004811076	0	27	-1.0	-55.18	270.63	0.47	-54.71
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811077	0	32	-1.0	-54.50	278.43	0.21	-54.29
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC2=C(C=CO2)S1	REAL250004811078	0	24	-1.0	-58.62	258.04	-0.60	-59.22
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811079	0	33	-1.0	-56.66	300.05	1.93	-54.73
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CSC=C1	REAL250004811080	0	27	-1.0	-54.70	269.71	0.29	-54.41
CCOC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC=N1	REAL250004811081	0	30	-1.0	-55.51	288.55	-2.21	-57.72
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=CO1	REAL250004811082	0	26	-1.0	-60.81	256.07	-3.84	-64.65
CCCCSCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811083	0	33	-1.0	-51.92	310.90	1.46	-50.46
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811084	0	34	-1.0	-56.16	298.82	1.65	-54.51
CSCCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811085	0	30	-1.0	-53.43	289.43	0.54	-52.89
O=C(CC1CCOC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811086	0	28	-1.0	-54.39	255.92	-2.19	-56.58
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811087	0	33	-1.0	-56.64	278.17	0.75	-55.89
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C2C=CC=CN2N=C1	REAL250004811088	0	27	-1.0	-65.25	266.22	-0.17	-65.42
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCCCCC1	REAL250004811089	0	36	-1.0	-56.51	285.24	1.18	-55.33
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CO1	REAL250004811090	0	27	-1.0	-57.71	262.56	-0.07	-57.78
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811091	0	27	-1.0	-55.81	267.16	0.89	-54.92
CC1CCC(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811092	0	34	-1.0	-56.47	300.88	-0.37	-56.84
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811093	0	32	-1.0	-53.20	269.12	0.13	-53.07
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811094	0	38	-1.0	-54.71	326.37	2.16	-52.55
O=C(CCC1CCOCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811095	0	34	-1.0	-55.03	295.03	-0.67	-55.70
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811096	0	30	-1.0	-59.01	284.45	0.77	-58.24
O=C(CCCC1CCCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811097	0	36	-1.0	-54.30	308.91	1.91	-52.39
CN1N=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1C1CC1	REAL250004811098	0	31	-1.0	-66.14	293.49	-0.21	-66.35
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811099	0	26	-1.0	-55.94	250.56	-0.95	-56.89
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811100	0	38	-1.0	-53.78	322.66	2.11	-51.67
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCCC1	REAL250004811101	0	33	-1.0	-55.89	283.69	0.93	-54.96
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(F)=C1	REAL250004811102	0	27	-1.0	-62.39	265.29	0.91	-61.48
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811103	0	24	-1.0	-57.41	247.40	-0.31	-57.72
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)S1	REAL250004811104	0	22	-1.0	-51.62	252.14	-0.35	-51.97
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811105	0	27	-1.0	-60.04	261.57	-0.45	-60.49
O=C(CCC1CCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811106	0	30	-1.0	-54.49	271.43	0.61	-53.88
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811107	0	31	-1.0	-55.67	291.63	-0.86	-56.53
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC1C1CCCCC1	REAL250004811108	0	37	-1.0	-56.91	315.70	2.41	-54.50
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811109	0	23	-1.0	-49.28	241.33	-1.08	-50.36
O=C(CC1CCCCCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811110	0	36	-1.0	-55.43	292.83	1.42	-54.01
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CN(C)N=C1	REAL250004811111	0	30	-1.0	-59.74	283.45	-0.92	-60.66
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811112	0	38	-1.0	-55.91	320.85	1.77	-54.14
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811113	0	27	-1.0	-55.07	263.85	-0.50	-55.57
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811114	0	35	-1.0	-56.24	290.80	0.71	-55.53
O=C(CCC1CCCOC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811115	0	34	-1.0	-54.09	294.96	-0.66	-54.75
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811116	0	26	-1.0	-62.07	251.22	-1.07	-63.14
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004811117	0	30	-1.0	-57.86	264.83	0.08	-57.78
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1(C)C	REAL250004811118	0	33	-1.0	-57.12	284.24	0.88	-56.24
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811119	0	31	-1.0	-55.44	277.16	-1.46	-56.90
N#CC1=CSC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811120	0	22	-1.0	-54.41	251.46	-0.54	-54.95
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811121	0	33	-1.0	-54.06	300.50	0.16	-53.90
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NN1C	REAL250004811122	0	33	-1.0	-65.82	303.31	-0.45	-66.27
COC1=CSC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811123	0	25	-1.0	-56.63	261.02	-1.59	-58.22
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811124	0	38	-1.0	-53.90	326.76	2.15	-51.75
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811125	0	30	-1.0	-54.78	285.78	0.48	-54.30
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811126	0	27	-1.0	-60.01	267.36	-3.23	-63.24
O=C(COC1CCOC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811127	0	29	-1.0	-59.40	271.73	-2.44	-61.84
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC12CCCC2	REAL250004811128	0	31	-1.0	-57.24	274.71	1.06	-56.18
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC(F)(F)C1	REAL250004811129	0	24	-1.0	-50.21	241.67	-0.78	-50.99
CCCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811130	0	30	-1.0	-58.14	276.10	0.49	-57.65
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811131	0	35	-1.0	-57.92	288.23	0.40	-57.52
COCCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004811132	0	34	-1.0	-58.35	301.51	-0.82	-59.17
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811133	0	25	-1.0	-63.90	248.51	-0.34	-64.24
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811134	0	31	-1.0	-58.34	275.82	-0.30	-58.64
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCO1	REAL250004811135	0	28	-1.0	-58.59	256.40	-2.08	-60.67
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)COC1	REAL250004811136	0	28	-1.0	-57.43	256.91	-2.33	-59.76
COCC(C)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811137	0	30	-1.0	-55.06	272.87	-1.76	-56.82
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811138	0	30	-1.0	-54.17	279.99	-0.10	-54.27
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811139	0	26	-1.0	-55.43	256.55	-1.04	-56.47
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811140	0	36	-1.0	-55.77	297.85	1.19	-54.58
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811141	0	30	-1.0	-58.45	273.31	1.54	-56.91
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCNC(=O)C1	REAL250004811142	0	28	-1.0	-55.39	260.71	-3.68	-59.07
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811143	0	28	-1.0	-51.88	274.69	-2.86	-54.74
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811144	0	26	-1.0	-55.58	250.61	-0.99	-56.57
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811145	0	30	-1.0	-56.13	265.89	0.40	-55.73
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC12CCC2	REAL250004811146	0	28	-1.0	-57.24	259.53	0.48	-56.76
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811147	0	32	-1.0	-63.48	295.30	0.08	-63.40
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811148	0	32	-1.0	-54.79	276.19	0.39	-54.40
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN=CC(F)=C1	REAL250004811149	0	23	-1.0	-51.45	240.73	-1.57	-53.02
CCCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004811150	0	33	-1.0	-58.73	289.33	0.88	-57.85
CCC(=CC(=O)[N-]S(=O)(=O)C1=NNC=N1)CC	REAL250004811151	0	30	-1.0	-56.22	271.47	0.56	-55.66
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811152	0	26	-1.0	-56.36	255.76	-0.99	-57.35
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811153	0	33	-1.0	-55.08	285.45	1.01	-54.07
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811154	0	31	-1.0	-57.67	277.97	1.00	-56.67
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811155	0	30	-1.0	-57.71	265.95	0.22	-57.49
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCSC1	REAL250004811156	0	25	-1.0	-51.23	244.55	-0.63	-51.86
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811157	0	26	-1.0	-59.71	257.72	-1.44	-61.15
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811157	1	26	-1.0	-59.71	257.72	-1.44	-61.15
O=C(CC1CCSCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811158	0	31	-1.0	-53.04	281.42	0.71	-52.33
CCOC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)C	REAL250004811159	0	36	-1.0	-56.48	308.76	0.59	-55.89
O=C(CN1C=C(C2CC2)N=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811160	0	30	-1.0	-62.05	287.66	-1.03	-63.08
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811161	0	27	-1.0	-60.12	263.29	-0.52	-60.64
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811162	0	29	-1.0	-52.28	273.51	-0.93	-53.21
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811163	0	31	-1.0	-53.96	285.90	1.26	-52.70
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C(C2CC2)S1	REAL250004811164	0	28	-1.0	-58.13	282.19	1.39	-56.74
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811165	0	31	-1.0	-58.94	279.99	-0.05	-58.99
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004811166	0	33	-1.0	-56.03	276.87	1.36	-54.67
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004811167	0	36	-1.0	-57.21	298.35	1.53	-55.68
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1F	REAL250004811168	0	27	-1.0	-63.67	264.20	0.86	-62.81
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811169	0	29	-1.0	-62.19	269.22	-0.36	-62.55
O=C([N-]S(=O)(=O)C1=NNC=N1)C(C1CC1)C1CC1	REAL250004811170	0	31	-1.0	-54.67	279.87	1.78	-52.89
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811171	0	31	-1.0	-55.10	295.88	-0.23	-55.33
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=C1	REAL250004811172	0	26	-1.0	-62.15	256.62	-1.10	-63.25
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811173	0	27	-1.0	-57.36	264.38	-0.30	-57.66
CCCC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)C	REAL250004811174	0	35	-1.0	-54.64	293.87	1.65	-52.99
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC(C)=C1F	REAL250004811175	0	30	-1.0	-54.26	286.31	1.49	-52.77
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811176	0	31	-1.0	-59.61	283.94	1.48	-58.13
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811177	0	30	-1.0	-63.04	286.21	-0.96	-64.00
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811178	0	27	-1.0	-62.32	264.36	-1.88	-64.20
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004811179	0	30	-1.0	-53.56	288.30	-2.20	-55.76
CN(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C(=O)C1CC1	REAL250004811180	0	31	-1.0	-63.63	290.31	-0.65	-64.28
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811181	0	35	-1.0	-54.51	299.22	1.85	-52.66
CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCCC1	REAL250004811182	0	36	-1.0	-54.07	289.49	1.27	-52.80
O=C([N-]S(=O)(=O)C1=NNC=N1)C1SCCS1	REAL250004811183	0	23	-1.0	-57.40	246.57	-0.51	-57.91
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811184	0	30	-1.0	-53.02	273.74	-1.85	-54.87
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCOCC1	REAL250004811185	0	34	-1.0	-54.63	289.11	-0.92	-55.55
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811186	0	24	-1.0	-56.33	242.47	-1.12	-57.45
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CSCCS1	REAL250004811187	0	26	-1.0	-55.36	265.53	-0.19	-55.55
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811188	0	30	-1.0	-55.04	286.63	0.40	-54.64
CSC(C)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811189	0	27	-1.0	-56.72	262.26	-0.43	-57.15
COCCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811190	0	31	-1.0	-57.10	288.28	-1.21	-58.31
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=N1	REAL250004811191	0	29	-1.0	-59.89	281.77	-2.04	-61.93
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811192	0	27	-1.0	-52.54	261.76	0.89	-51.65
CCC(SC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811193	0	27	-1.0	-52.83	263.60	-0.38	-53.21
CC1(OCC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004811194	0	31	-1.0	-57.86	278.89	-0.09	-57.95
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCCO1	REAL250004811195	0	28	-1.0	-58.12	255.97	-0.86	-58.98
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004811196	0	28	-1.0	-58.78	257.99	0.36	-58.42
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811197	0	25	-1.0	-53.46	260.40	-5.11	-58.57
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004811198	0	32	-1.0	-55.95	294.42	0.20	-55.75
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811199	0	30	-1.0	-57.11	277.32	-0.35	-57.46
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C2CCCCN2N=C1	REAL250004811200	0	31	-1.0	-59.88	282.77	-0.53	-60.41
CC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C(C)S1	REAL250004811201	0	26	-1.0	-62.06	265.27	-1.51	-63.57
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)SC=N1	REAL250004811202	0	26	-1.0	-55.61	263.98	-1.45	-57.06
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811203	0	29	-1.0	-67.98	280.59	0.56	-67.42
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004811204	0	29	-1.0	-58.77	282.07	0.65	-58.12
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CCC(CC1)C2	REAL250004811205	0	31	-1.0	-58.12	270.18	0.57	-57.55
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811206	0	30	-1.0	-57.38	284.37	0.01	-57.37
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=NC(C2CC2)=C1	REAL250004811207	0	30	-1.0	-55.54	284.26	0.40	-55.14
CO[C@@H](C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004811208	0	31	-1.0	-59.09	293.86	0.92	-58.17
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCCS1	REAL250004811209	0	28	-1.0	-58.04	264.73	0.05	-57.99
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811210	0	30	-1.0	-56.40	260.78	0.14	-56.26
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811211	0	38	-1.0	-53.89	323.50	2.03	-51.86
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811212	0	30	-1.0	-55.25	292.15	0.47	-54.78
COCCCOCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811213	0	31	-1.0	-57.92	291.45	-2.02	-59.94
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811214	0	38	-1.0	-54.03	320.72	2.65	-51.38
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC(Cl)=N1	REAL250004811215	0	23	-1.0	-59.78	252.05	-1.33	-61.11
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1=O	REAL250004811216	0	32	-1.0	-54.53	286.25	0.08	-54.45
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NN(C(F)F)C=C1	REAL250004811217	0	24	-1.0	-58.44	256.51	-1.99	-60.43
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811218	0	30	-1.0	-57.28	270.58	-0.77	-58.05
O=C([N-]S(=O)(=O)C1=NNC=N1)C(F)CC1=CC=CC=C1	REAL250004811219	0	30	-1.0	-54.03	289.62	1.56	-52.47
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811220	0	33	-1.0	-54.26	295.55	-1.11	-55.37
CN(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004811221	0	32	-1.0	-57.47	292.27	0.98	-56.49
CSC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC=N1	REAL250004811222	0	27	-1.0	-55.31	277.99	-0.47	-55.78
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811223	0	30	-1.0	-62.70	285.95	-1.27	-63.97
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC(=O)N1	REAL250004811224	0	27	-1.0	-61.22	265.77	-2.37	-63.59
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CN=C1	REAL250004811225	0	32	-1.0	-55.43	289.42	-0.12	-55.55
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811226	0	38	-1.0	-55.05	319.18	1.93	-53.12
O=C(CCCC(F)(F)F)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811227	0	26	-1.0	-54.23	262.83	-0.31	-54.54
CCCC(=CC(=O)[N-]S(=O)(=O)C1=NNC=N1)CCC	REAL250004811228	0	36	-1.0	-56.45	314.47	2.11	-54.34
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811229	0	32	-1.0	-55.89	285.24	-0.19	-56.08
O=C(C=C1CCSCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811230	0	29	-1.0	-54.09	272.73	0.57	-53.52
CSC(C)CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811231	0	30	-1.0	-55.60	284.18	0.29	-55.31
C#CCCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811232	0	28	-1.0	-54.42	271.98	0.61	-53.81
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(=O)N1	REAL250004811233	0	30	-1.0	-74.58	280.02	-1.33	-75.91
COCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811234	0	28	-1.0	-59.83	262.78	-1.03	-60.86
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(C)=N1	REAL250004811235	0	28	-1.0	-51.40	267.55	-1.24	-52.64
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)OC=N1	REAL250004811236	0	23	-1.0	-56.00	234.44	-4.64	-60.64
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811237	0	26	-1.0	-56.68	256.43	-3.90	-60.58
CN1C=NN(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1=O	REAL250004811238	0	27	-1.0	-68.01	270.32	-0.79	-68.80
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811239	0	33	-1.0	-56.75	295.81	1.78	-54.97
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811240	0	30	-1.0	-59.00	283.36	-0.85	-59.85
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=NN1C(C)C	REAL250004811241	0	33	-1.0	-58.90	301.68	-0.12	-59.02
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811242	0	20	-1.0	-48.64	233.53	-1.08	-49.72
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811243	0	31	-1.0	-65.99	292.32	-2.00	-67.99
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811244	0	29	-1.0	-54.44	277.95	-0.24	-54.68
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811245	0	32	-1.0	-60.71	295.65	0.85	-59.86
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811246	0	36	-1.0	-56.38	297.85	1.18	-55.20
O=C(CCC1=CN=CC(F)=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811247	0	29	-1.0	-51.92	284.37	-0.17	-52.09
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1=CC2=C[NH+]=CN2C=C1	REAL250004811248	0	27	-1.0	-58.03	266.61	1.55	-56.48
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC2=CN=CN2C=C1	REAL250004811248	1	27	-1.0	-58.03	266.61	1.55	-56.48
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811249	0	28	-1.0	-51.24	271.76	-4.25	-55.49
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)=C1CCCC1	REAL250004811250	0	31	-1.0	-58.58	274.55	1.15	-57.43
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811251	0	29	-1.0	-53.44	277.99	-0.22	-53.66
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811252	0	29	-1.0	-57.30	277.30	-0.22	-57.52
C#CCOCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811253	0	26	-1.0	-53.35	263.01	-1.66	-55.01
C=C(C)C(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)OCC	REAL250004811254	0	34	-1.0	-56.65	309.96	0.59	-56.06
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811255	0	35	-1.0	-55.42	288.55	0.75	-54.67
CC1=C(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=NN1C	REAL250004811256	0	33	-1.0	-56.84	303.70	-0.25	-57.09
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCO1	REAL250004811257	0	31	-1.0	-55.00	270.01	-1.45	-56.45
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811258	0	30	-1.0	-55.97	265.37	0.26	-55.71
CC1=C(C=CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=NN1C	REAL250004811259	0	31	-1.0	-61.07	293.47	-0.47	-61.54
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811260	0	31	-1.0	-58.66	297.68	1.04	-57.62
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=[N+]([O-])C=C1	REAL250004811261	0	24	-1.0	-54.02	246.76	-1.24	-55.26
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC=N1	REAL250004811262	0	31	-1.0	-56.96	287.91	0.02	-56.94
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C2N=CNC2=N1	REAL250004811263	0	26	-1.0	-48.90	259.75	-0.87	-49.77
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C2N=CN=C2N1	REAL250004811263	1	26	-1.0	-48.90	259.75	-0.87	-49.77
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC2=NNN=C2N=C1	REAL250004811264	0	25	-1.0	-51.79	254.23	-3.28	-55.07
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN=CN=C1	REAL250004811265	0	22	-1.0	-50.88	229.25	-1.83	-52.71
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811266	0	32	-1.0	-56.97	272.29	-0.08	-57.05
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=C1	REAL250004811267	0	31	-1.0	-64.15	287.76	-1.34	-65.49
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=C1C	REAL250004811268	0	31	-1.0	-60.17	285.09	-1.84	-62.01
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC12CCOC2	REAL250004811269	0	29	-1.0	-54.42	265.64	-1.51	-55.93
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CCOCC1	REAL250004811270	0	26	-1.0	-57.01	246.41	-2.04	-59.05
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004811271	0	33	-1.0	-55.47	304.60	2.18	-53.29
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811272	0	27	-1.0	-54.61	264.77	-0.53	-55.14
CC#CCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811273	0	28	-1.0	-56.65	272.31	0.78	-55.87
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)OC(C2CC2)=N1	REAL250004811274	0	30	-1.0	-57.26	287.90	-2.31	-59.57
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCOC1	REAL250004811275	0	28	-1.0	-57.61	254.84	-2.39	-60.00
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811276	0	38	-1.0	-55.30	317.11	1.51	-53.79
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C=CCCC1	REAL250004811277	0	28	-1.0	-55.91	255.34	0.20	-55.71
O=C(CNC(=O)C1=CC=CO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811278	0	28	-1.0	-54.63	280.29	-3.44	-58.07
O=C(CN1CCOCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811279	0	30	-1.0	-54.37	268.20	-4.25	-58.62
CCC(C(=O)[N-]S(=O)(=O)C1=N[N-]C=N1)[NH+](CC)CC	REAL250004811280	0	38	0.0	-43.62	303.55	0.86	-42.76
CCC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)[NH+](CC)CC	REAL250004811280	1	38	0.0	-43.62	303.55	0.86	-42.76
COC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004811281	0	28	-1.0	-56.11	257.64	-2.12	-58.23
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CO1	REAL250004811282	0	25	-1.0	-59.52	260.23	-5.13	-64.65
N#CC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C2	REAL250004811283	0	32	-1.0	-62.87	296.79	1.18	-61.69
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C2C=CNC2=N1	REAL250004811284	0	27	-1.0	-65.10	266.40	-0.68	-65.78
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCCCC1	REAL250004811285	0	36	-1.0	-54.49	279.61	1.63	-52.86
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811286	0	23	-1.0	-51.11	241.44	-1.68	-52.79
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NN1C	REAL250004811287	0	30	-1.0	-65.87	284.56	-0.97	-66.84
CN1CCOCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811288	0	30	-1.0	-54.85	268.36	-4.55	-59.40
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCOC1	REAL250004811289	0	31	-1.0	-59.04	269.93	-1.56	-60.60
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811290	0	31	-1.0	-55.68	293.48	1.39	-54.29
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811291	0	36	-1.0	-56.07	305.55	1.51	-54.56
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811292	0	33	-1.0	-55.86	285.93	0.79	-55.07
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004811293	0	30	-1.0	-57.42	286.76	-0.54	-57.96
COC(C)CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811294	0	30	-1.0	-55.46	276.42	-1.63	-57.09
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CN=C1C1CC1	REAL250004811295	0	30	-1.0	-57.31	281.33	0.70	-56.61
C[C@H](C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004811296	0	30	-1.0	-56.36	278.65	1.26	-55.10
C[C@@H](C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004811297	0	30	-1.0	-56.30	278.63	1.26	-55.04
CCC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCO1	REAL250004811298	0	34	-1.0	-55.31	296.89	-0.53	-55.84
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004811299	0	33	-1.0	-57.81	306.56	0.23	-57.58
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811300	0	32	-1.0	-55.07	274.45	0.25	-54.82
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811301	0	33	-1.0	-55.74	299.00	-0.69	-56.43
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811302	0	28	-1.0	-56.55	266.06	-1.88	-58.43
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004811303	0	31	-1.0	-56.76	279.06	0.69	-56.07
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NN2CCCOC2=C1	REAL250004811304	0	29	-1.0	-63.43	276.36	-3.15	-66.58
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2=CC=CC=C2C1	REAL250004811305	0	31	-1.0	-55.61	284.04	1.81	-53.80
COC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004811306	0	31	-1.0	-58.21	276.49	-0.34	-58.55
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811307	0	31	-1.0	-58.53	268.09	-0.57	-59.10
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811308	0	34	-1.0	-63.60	297.86	-0.04	-63.64
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811309	0	29	-1.0	-57.30	277.30	-0.22	-57.52
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC(Cl)=CS1	REAL250004811310	0	21	-1.0	-53.83	247.40	-0.41	-54.24
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811311	0	28	-1.0	-55.12	272.28	-0.43	-55.55
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCCC1	REAL250004811312	0	33	-1.0	-57.13	277.24	0.64	-56.49
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CSC(Cl)=C1	REAL250004811313	0	21	-1.0	-54.75	247.53	-0.37	-55.12
O=C(CCCCC1=NNN=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811314	0	32	-1.0	-60.37	300.00	-1.75	-62.12
O=C(CCCCC1=CNN=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811314	1	32	-1.0	-60.37	300.00	-1.75	-62.12
COC1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811315	0	34	-1.0	-59.93	289.81	-0.86	-60.79
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004811316	0	30	-1.0	-58.11	286.07	-0.60	-58.71
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004811317	0	30	-1.0	-57.91	283.90	-0.79	-58.70
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811318	0	33	-1.0	-56.52	297.45	1.89	-54.63
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811319	0	31	-1.0	-64.92	288.06	1.39	-63.53
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811320	0	26	-1.0	-58.68	256.77	-0.85	-59.53
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811321	0	28	-1.0	-54.91	269.06	-2.48	-57.39
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CO1	REAL250004811322	0	24	-1.0	-58.61	243.98	-1.13	-59.74
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811323	0	34	-1.0	-58.19	298.42	-0.70	-58.89
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811324	0	24	-1.0	-61.94	240.80	-2.80	-64.74
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811325	0	36	-1.0	-55.48	302.94	1.56	-53.92
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811326	0	33	-1.0	-56.88	281.67	0.69	-56.19
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NN1C	REAL250004811327	0	28	-1.0	-62.64	266.88	-3.87	-66.51
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CO1	REAL250004811328	0	28	-1.0	-52.51	256.62	-2.15	-54.66
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811329	0	26	-1.0	-54.41	248.97	-0.94	-55.35
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811330	0	27	-1.0	-53.60	260.08	-0.85	-54.45
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CCCCCC1	REAL250004811331	0	31	-1.0	-58.59	270.32	0.94	-57.65
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811332	0	24	-1.0	-55.80	242.45	-1.30	-57.10
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811333	0	26	-1.0	-53.83	257.91	-2.50	-56.33
COC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)C	REAL250004811334	0	30	-1.0	-55.44	270.76	-0.14	-55.58
CN1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1=O	REAL250004811335	0	28	-1.0	-59.72	264.41	-2.37	-62.09
COC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCCC1	REAL250004811336	0	34	-1.0	-56.23	288.26	-0.66	-56.89
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811337	0	33	-1.0	-57.32	280.89	0.64	-56.68
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811338	0	34	-1.0	-60.02	290.31	0.25	-59.77
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C2C=NC=CN2N=C1	REAL250004811339	0	26	-1.0	-58.89	261.21	-2.00	-60.89
CCOC1CC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811340	0	34	-1.0	-58.45	304.84	-0.23	-58.68
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CNC(=O)C1	REAL250004811341	0	28	-1.0	-57.86	261.65	-4.14	-62.00
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811342	0	30	-1.0	-53.39	283.38	-0.91	-54.30
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(F)CCCC1	REAL250004811343	0	27	-1.0	-54.91	250.82	-0.34	-55.25
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CO1	REAL250004811344	0	26	-1.0	-59.73	260.06	-3.94	-63.67
CCOC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CO1	REAL250004811345	0	27	-1.0	-58.63	271.37	-5.51	-64.14
O=C(CC1C=CCCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811346	0	31	-1.0	-56.75	273.86	0.92	-55.83
N#CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811347	0	25	-1.0	-63.42	262.58	0.44	-62.98
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811348	0	28	-1.0	-62.64	267.79	-0.78	-63.42
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811349	0	34	-1.0	-65.82	300.95	0.11	-65.71
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811350	0	33	-1.0	-55.42	285.79	0.97	-54.45
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004811351	0	30	-1.0	-56.29	278.65	1.26	-55.03
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=NC=N1	REAL250004811352	0	22	-1.0	-56.35	230.18	-1.93	-58.28
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004811353	0	29	-1.0	-55.33	284.01	-4.20	-59.53
O=C(CC1CC1(Cl)Cl)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811354	0	24	-1.0	-54.11	264.09	0.31	-53.80
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811355	0	29	-1.0	-63.42	278.28	-0.48	-63.90
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC(F)C1	REAL250004811356	0	27	-1.0	-57.40	251.77	-0.27	-57.67
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811357	0	28	-1.0	-54.89	273.77	1.07	-53.82
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCC(F)(F)C1	REAL250004811358	0	30	-1.0	-53.74	274.99	0.42	-53.32
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1C#N	REAL250004811359	0	28	-1.0	-56.10	279.30	1.04	-55.06
CCOCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811360	0	31	-1.0	-60.28	284.63	-0.05	-60.33
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811361	0	31	-1.0	-59.11	277.93	-0.13	-59.24
O=C(COC1=CSC=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811362	0	25	-1.0	-56.07	261.45	-0.37	-56.44
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811363	0	36	-1.0	-56.04	298.22	1.50	-54.54
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811364	0	35	-1.0	-57.15	293.79	0.68	-56.47
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC[NH+](C2CC2)CC1	REAL250004811365	0	37	0.0	-62.81	307.67	1.33	-61.48
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1C[C@@H]1C(F)F	REAL250004811366	0	24	-1.0	-55.39	244.85	-0.55	-55.94
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811367	0	32	-1.0	-54.91	283.37	0.60	-54.31
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811368	0	23	-1.0	-49.18	233.30	-3.10	-52.28
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCOCC1	REAL250004811369	0	31	-1.0	-54.51	266.46	-1.58	-56.09
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811370	0	30	-1.0	-57.61	264.26	-0.97	-58.58
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NC=CS1	REAL250004811371	0	20	-1.0	-57.76	225.78	-2.92	-60.68
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811372	0	26	-1.0	-60.77	266.15	-1.58	-62.35
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C(C#N)O1	REAL250004811373	0	25	-1.0	-49.61	262.35	-0.59	-50.20
O=C(CC1CCC(F)(F)C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811374	0	30	-1.0	-52.31	278.06	0.59	-51.72
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811375	0	27	-1.0	-47.09	254.18	-0.74	-47.83
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811376	0	30	-1.0	-58.78	266.69	-1.06	-59.84
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC(F)(F)C1	REAL250004811377	0	27	-1.0	-55.52	257.63	-0.19	-55.71
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=N[N-]C=N1)[NH+](C)C	REAL250004811378	0	35	0.0	-47.54	285.31	0.17	-47.37
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=NNC=N1)[NH+](C)C	REAL250004811378	1	35	0.0	-47.54	285.31	0.17	-47.37
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CO1	REAL250004811379	0	27	-1.0	-58.61	261.56	-0.37	-58.98
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=COC(C2CCC2)=N1	REAL250004811380	0	30	-1.0	-59.77	286.59	-2.62	-62.39
O=C(CC1CCCOC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811381	0	31	-1.0	-56.18	272.54	-1.35	-57.53
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811382	0	28	-1.0	-55.94	272.10	-2.10	-58.04
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CN1C	REAL250004811383	0	28	-1.0	-64.50	263.70	0.12	-64.38
CC1COCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811384	0	31	-1.0	-55.43	271.53	-1.55	-56.98
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2CCCC(C2)C1	REAL250004811385	0	37	-1.0	-56.96	298.26	1.68	-55.28
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NS1	REAL250004811386	0	23	-1.0	-60.29	246.27	-1.70	-61.99
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CO1	REAL250004811387	0	30	-1.0	-59.24	281.56	0.26	-58.98
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811388	0	29	-1.0	-56.10	277.25	-0.22	-56.32
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C(Cl)N=C1	REAL250004811389	0	23	-1.0	-51.32	251.18	-1.22	-52.54
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811390	0	32	-1.0	-60.73	290.43	0.54	-60.19
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=COC(C2CC2)=N1	REAL250004811391	0	27	-1.0	-60.14	270.05	-3.12	-63.26
CSC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004811392	0	28	-1.0	-55.08	271.01	0.12	-54.96
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811393	0	26	-1.0	-52.98	267.47	-1.29	-54.27
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004811394	0	30	-1.0	-65.18	287.34	0.02	-65.16
O=C(CCOCC(F)F)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811395	0	27	-1.0	-54.81	270.24	-1.89	-56.70
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811396	0	32	-1.0	-52.33	288.54	0.09	-52.24
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2=CC=C(F)C=C21	REAL250004811397	0	28	-1.0	-55.74	273.33	1.39	-54.35
O=C(CCC(F)F)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811398	0	23	-1.0	-53.22	235.86	-1.20	-54.42
O=C(CC1OCCCO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811399	0	29	-1.0	-56.45	267.03	-1.83	-58.28
O=C(CC1OCCO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811400	0	26	-1.0	-56.95	248.83	-2.74	-59.69
COC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC1	REAL250004811401	0	28	-1.0	-56.59	264.51	-0.44	-57.03
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC=N1	REAL250004811402	0	26	-1.0	-54.90	256.11	-1.02	-55.92
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C(F)F	REAL250004811403	0	26	-1.0	-51.47	251.76	-0.85	-52.32
CC(C)(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=N1	REAL250004811404	0	32	-1.0	-60.40	298.86	-1.72	-62.12
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1C#N	REAL250004811405	0	25	-1.0	-56.04	262.11	-2.06	-58.10
COC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004811406	0	31	-1.0	-55.67	271.20	-1.41	-57.08
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811407	0	29	-1.0	-63.52	280.40	0.97	-62.55
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811408	0	30	-1.0	-68.69	284.13	-0.53	-69.22
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811409	0	33	-1.0	-55.63	288.83	0.51	-55.12
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811410	0	26	-1.0	-54.75	262.21	-5.12	-59.87
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811411	0	28	-1.0	-54.48	255.95	-2.18	-56.66
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C(Cl)OC=C1	REAL250004811412	0	21	-1.0	-56.85	236.75	-1.37	-58.22
CSC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811413	0	25	-1.0	-54.81	256.11	-0.28	-55.09
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)N=C1	REAL250004811414	0	30	-1.0	-60.80	284.76	-1.61	-62.41
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811415	0	32	-1.0	-54.24	280.50	0.48	-53.76
CCOC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004811416	0	34	-1.0	-57.02	293.13	-0.47	-57.49
NC(=O)CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CO1	REAL250004811417	0	28	-1.0	-65.16	277.84	-4.31	-69.47
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C2CCCC2=CO1	REAL250004811418	0	28	-1.0	-61.76	267.16	-0.03	-61.79
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C2CCOCC2=CO1	REAL250004811419	0	29	-1.0	-60.70	273.71	-1.92	-62.62
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811420	0	31	-1.0	-53.18	279.01	-1.33	-54.51
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811421	0	28	-1.0	-55.14	261.27	-2.22	-57.36
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=C(C(C)C)O1	REAL250004811422	0	32	-1.0	-60.61	298.87	-2.52	-63.13
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811423	0	38	-1.0	-53.92	321.43	1.78	-52.14
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811424	0	36	-1.0	-55.83	313.03	-0.30	-56.13
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811425	0	30	-1.0	-56.18	263.40	-0.02	-56.20
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CS1	REAL250004811426	0	24	-1.0	-58.71	252.36	-0.19	-58.90
CC1=COC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1C	REAL250004811427	0	27	-1.0	-59.45	260.99	-0.60	-60.05
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004811428	0	31	-1.0	-57.27	289.63	2.10	-55.17
O=C([N-]S(=O)(=O)C1=NNC=N1)C(C1CCC1)C1CCC1	REAL250004811429	0	37	-1.0	-57.22	310.86	2.60	-54.62
O=C(COC(F)F)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811430	0	21	-1.0	-54.47	226.02	-2.50	-56.97
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C(Cl)C=CS1	REAL250004811431	0	21	-1.0	-57.13	244.24	-0.41	-57.54
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C(C(C)C)O1	REAL250004811432	0	33	-1.0	-58.16	304.25	1.09	-57.07
COCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004811433	0	31	-1.0	-60.04	278.77	-0.79	-60.83
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CO1	REAL250004811434	0	29	-1.0	-59.33	281.56	-3.17	-62.50
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=COC(CC2CC2)=N1	REAL250004811435	0	30	-1.0	-59.56	291.67	-2.39	-61.95
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811436	0	23	-1.0	-57.31	238.09	-3.81	-61.12
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1=CN2C=[NH+]C=C2C=C1	REAL250004811437	0	28	0.0	-64.81	269.77	2.06	-62.75
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN2C=[NH+]C=C2C=C1	REAL250004811437	1	28	0.0	-64.81	269.77	2.06	-62.75
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811438	0	27	-1.0	-60.21	265.93	-0.53	-60.74
COC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCOCC1	REAL250004811439	0	32	-1.0	-52.96	273.95	-3.27	-56.23
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)OC=C1	REAL250004811440	0	30	-1.0	-60.74	280.56	0.06	-60.68
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811441	0	30	-1.0	-53.09	281.91	0.00	-53.09
CN1N=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1Cl	REAL250004811442	0	24	-1.0	-59.01	259.20	-1.85	-60.86
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN=C2CCCCN12	REAL250004811443	0	31	-1.0	-59.44	281.28	0.46	-58.98
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC=CCC1	REAL250004811444	0	31	-1.0	-55.98	272.09	0.54	-55.44
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN(CC2CC2)N=N1	REAL250004811445	0	30	-1.0	-60.07	291.62	-1.24	-61.31
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CS1	REAL250004811446	0	24	-1.0	-57.30	247.45	-0.22	-57.52
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NN1C(C)C	REAL250004811447	0	33	-1.0	-67.01	304.72	-0.17	-67.18
CN1N=CC(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811448	0	29	-1.0	-56.02	279.97	-2.29	-58.31
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811449	0	31	-1.0	-54.84	273.31	1.08	-53.76
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811450	0	30	-1.0	-58.96	288.54	1.45	-57.51
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811451	0	32	-1.0	-54.44	299.41	0.41	-54.03
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811452	0	28	-1.0	-52.58	272.75	-0.44	-53.02
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)OC(C(C)C)=N1	REAL250004811453	0	32	-1.0	-56.66	298.74	-2.53	-59.19
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC1(F)F	REAL250004811454	0	21	-1.0	-54.15	225.22	-1.31	-55.46
O=C(CCCC(=O)C1CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811455	0	32	-1.0	-62.42	299.01	0.82	-61.60
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCC1	REAL250004811456	0	33	-1.0	-57.12	280.76	0.65	-56.47
O=C(CSC(F)F)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811457	0	21	-1.0	-53.17	237.92	-1.40	-54.57
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)N=N1	REAL250004811458	0	28	-1.0	-58.08	281.72	-2.71	-60.79
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811459	0	33	-1.0	-56.40	295.76	1.30	-55.10
O=C(CCC1CCC(=O)N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811460	0	31	-1.0	-59.01	285.44	-2.78	-61.79
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1C	REAL250004811461	0	36	-1.0	-56.20	294.88	1.17	-55.03
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811462	0	29	-1.0	-53.02	270.69	-1.59	-54.61
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811463	0	32	-1.0	-54.19	283.77	0.59	-53.60
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811464	0	36	-1.0	-57.35	308.35	1.70	-55.65
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1Cl	REAL250004811465	0	24	-1.0	-55.38	257.49	-1.80	-57.18
CC(C)(CCC(=O)[N-]S(=O)(=O)C1=NNC=N1)[N+](=O)[O-]	REAL250004811466	0	31	-1.0	-56.31	284.74	-0.23	-56.54
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CS1	REAL250004811467	0	22	-1.0	-54.16	251.14	-0.45	-54.61
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NSC=C1	REAL250004811468	0	20	-1.0	-59.76	224.33	-2.51	-62.27
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811469	0	33	-1.0	-57.42	280.99	0.81	-56.61
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811470	0	26	-1.0	-58.76	262.29	-0.66	-59.42
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811471	0	29	-1.0	-56.95	271.37	-1.55	-58.50
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NN2CCCC2=C1	REAL250004811472	0	28	-1.0	-67.86	267.03	-1.35	-69.21
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811473	0	33	-1.0	-57.11	278.52	0.99	-56.12
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C(C#N)N1	REAL250004811474	0	26	-1.0	-55.11	264.82	-1.21	-56.32
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C2CCCN2N=C1	REAL250004811475	0	28	-1.0	-61.35	267.53	-1.38	-62.73
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811476	0	29	-1.0	-61.52	265.17	-0.43	-61.95
O=C(CSC1CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811477	0	25	-1.0	-55.14	256.82	-0.10	-55.24
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C(F)(F)F)CCC1	REAL250004811478	0	27	-1.0	-53.12	262.92	0.15	-52.97
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811479	0	30	-1.0	-59.55	285.93	-0.76	-60.31
CC1=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=NN1C	REAL250004811480	0	30	-1.0	-58.46	283.05	-1.02	-59.48
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811481	0	27	-1.0	-54.73	272.04	-0.68	-55.41
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1C[C@@H]1C1CC1	REAL250004811482	0	28	-1.0	-56.47	265.89	0.79	-55.68
COC1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811483	0	34	-1.0	-55.30	289.80	-0.86	-56.16
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811484	0	26	-1.0	-57.36	259.90	-2.98	-60.34
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811485	0	29	-1.0	-61.76	277.36	-5.27	-67.03
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(C2CC2)=NO1	REAL250004811486	0	30	-1.0	-55.59	291.96	0.49	-55.10
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811487	0	30	-1.0	-55.61	271.29	0.05	-55.56
CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811488	0	32	-1.0	-68.13	297.96	0.26	-67.87
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)(F)F	REAL250004811489	0	26	-1.0	-59.88	249.81	-0.80	-60.68
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811490	0	26	-1.0	-49.61	255.11	-2.25	-51.86
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811491	0	29	-1.0	-57.93	278.49	-2.40	-60.33
O=C(CCN1C=NC=CC1=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811492	0	29	-1.0	-59.25	281.89	-0.47	-59.72
O=C([N-]S(=O)(=O)C1=NNC=N1)C(F)=C1CCCC1	REAL250004811493	0	28	-1.0	-55.93	263.16	0.44	-55.49
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2CCC1CC2	REAL250004811494	0	34	-1.0	-56.86	280.03	1.15	-55.71
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CN1C(C)C	REAL250004811495	0	34	-1.0	-63.99	304.61	1.56	-62.43
N#CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811496	0	25	-1.0	-62.63	249.69	-0.61	-63.24
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811497	0	24	-1.0	-57.52	252.16	-0.25	-57.77
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811498	0	30	-1.0	-57.17	272.82	-0.71	-57.88
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811499	0	24	-1.0	-65.64	243.20	-2.19	-67.83
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NC=CC=C1Cl	REAL250004811500	0	23	-1.0	-62.13	247.73	-1.23	-63.36
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C(C2CC2)OC=N1	REAL250004811501	0	27	-1.0	-62.21	266.36	-3.05	-65.26
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C(F)C=CS1	REAL250004811502	0	21	-1.0	-61.07	235.62	-0.86	-61.93
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811503	0	33	-1.0	-55.23	289.15	-1.30	-56.53
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811504	0	30	-1.0	-56.22	276.50	0.76	-55.46
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN=CS1	REAL250004811505	0	20	-1.0	-55.48	225.49	-2.79	-58.27
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C2OCCCN2N=C1	REAL250004811506	0	29	-1.0	-65.18	275.38	-2.70	-67.88
COC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC1	REAL250004811507	0	31	-1.0	-54.50	274.22	-0.45	-54.95
COC1CCCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811508	0	34	-1.0	-57.90	292.85	0.45	-57.45
CC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C(C)O1	REAL250004811509	0	26	-1.0	-60.54	256.57	-3.88	-64.42
O=C(CCCC1CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811510	0	30	-1.0	-54.28	276.32	0.87	-53.41
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811511	0	28	-1.0	-59.05	273.08	-1.26	-60.31
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC2=CN=CC=C2O1	REAL250004811512	0	26	-1.0	-56.04	263.63	-1.31	-57.35
O=C(CCC1=CN=CS1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811513	0	26	-1.0	-53.39	267.87	-1.22	-54.61
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=N1	REAL250004811514	0	29	-1.0	-59.76	279.06	-2.29	-62.05
CC(C)(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC1	REAL250004811515	0	33	-1.0	-52.96	278.60	0.90	-52.06
O=C(CN1CCCCC1=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811516	0	31	-1.0	-63.33	282.20	-0.93	-64.26
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811517	0	29	-1.0	-56.36	277.91	-3.13	-59.49
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C(C2CC2)N=CO1	REAL250004811518	0	27	-1.0	-58.04	266.02	-2.99	-61.03
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(F)CCCCC1	REAL250004811519	0	30	-1.0	-55.11	268.62	0.24	-54.87
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811520	0	24	-1.0	-60.05	256.14	-1.45	-61.50
O=C(CC1CCCC(=O)N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811521	0	31	-1.0	-60.27	279.49	-2.60	-62.87
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCSC1	REAL250004811522	0	28	-1.0	-52.99	263.66	0.03	-52.96
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NN2CCOC2=C1	REAL250004811523	0	26	-1.0	-62.60	257.98	-4.26	-66.86
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811524	0	29	-1.0	-58.75	286.88	1.81	-56.94
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=C1	REAL250004811525	0	32	-1.0	-61.21	295.57	0.13	-61.08
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=N1	REAL250004811526	0	23	-1.0	-60.55	238.70	-3.67	-64.22
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811527	0	33	-1.0	-55.29	299.53	2.01	-53.28
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811528	0	26	-1.0	-53.50	267.17	-1.14	-54.64
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CON=C1C1CC1	REAL250004811529	0	27	-1.0	-53.92	267.57	-0.32	-54.24
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN(CCF)N=C1	REAL250004811530	0	27	-1.0	-55.66	271.85	-1.16	-56.82
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N1	REAL250004811531	0	28	-1.0	-52.80	282.89	-1.69	-54.49
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811532	0	24	-1.0	-57.07	238.47	-0.34	-57.41
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(C2CC2)=N1	REAL250004811533	0	31	-1.0	-60.50	293.40	0.00	-60.50
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811534	0	32	-1.0	-55.99	299.41	-2.36	-58.35
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004811535	0	29	-1.0	-56.05	278.16	-0.43	-56.48
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811536	0	28	-1.0	-53.96	265.59	0.04	-53.92
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811537	0	33	-1.0	-57.52	290.03	-1.49	-59.01
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811538	0	30	-1.0	-62.92	285.08	-1.74	-64.66
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(F)CCOC1	REAL250004811539	0	25	-1.0	-53.21	241.90	-2.93	-56.14
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(CCF)CC1	REAL250004811540	0	27	-1.0	-54.87	261.19	-0.13	-55.00
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CN1C	REAL250004811541	0	31	-1.0	-65.45	285.19	0.85	-64.60
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC1	REAL250004811542	0	30	-1.0	-56.45	265.67	0.21	-56.24
O=C(CN1C=C(Cl)C=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811543	0	24	-1.0	-57.07	258.99	-1.31	-58.38
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C(F)F)CCCC1	REAL250004811544	0	30	-1.0	-53.30	274.95	0.33	-52.97
CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004811545	0	33	-1.0	-54.34	279.41	0.85	-53.49
O=C(COCC1=CC=NC=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811546	0	30	-1.0	-58.10	291.07	-0.61	-58.71
N#CCCCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811547	0	30	-1.0	-59.37	287.05	0.60	-58.77
O=C(CC1(C(F)(F)F)CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811548	0	27	-1.0	-54.41	267.01	0.10	-54.31
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811549	0	31	-1.0	-53.79	283.31	-1.03	-54.82
O=C(COCC1=CC=CN=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811550	0	30	-1.0	-59.02	291.03	-0.63	-59.65
CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004811551	0	31	-1.0	-58.24	294.08	-0.08	-58.32
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004811552	0	30	-1.0	-56.37	284.51	0.31	-56.06
O=C(CC1CCC(=O)NC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811553	0	31	-1.0	-54.84	278.56	-2.97	-57.81
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN=CN=C1C1CC1	REAL250004811554	0	29	-1.0	-52.25	276.49	0.49	-51.76
O=C(COCC1CCCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811555	0	34	-1.0	-56.85	301.65	0.84	-56.01
O=C(CC1CC2CCC1O2)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811556	0	32	-1.0	-55.43	279.48	-1.04	-56.47
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2CCC2)CCC1	REAL250004811557	0	34	-1.0	-56.16	286.28	1.67	-54.49
CC1(C)CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811558	0	34	-1.0	-58.17	291.05	1.31	-56.86
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811559	0	31	-1.0	-57.83	275.93	0.97	-56.86
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=N1	REAL250004811560	0	25	-1.0	-60.84	251.86	-2.24	-63.08
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004811561	0	29	-1.0	-60.13	259.89	-1.81	-61.94
CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811562	0	33	-1.0	-57.07	302.86	-0.25	-57.32
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811563	0	35	-1.0	-53.87	305.27	1.37	-52.50
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCCO1	REAL250004811564	0	31	-1.0	-56.05	269.36	-1.32	-57.37
COCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004811565	0	34	-1.0	-59.57	294.77	-0.27	-59.84
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004811566	0	30	-1.0	-58.37	270.59	-0.30	-58.67
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCC1	REAL250004811567	0	30	-1.0	-55.56	268.55	0.41	-55.15
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NC=C1C#N	REAL250004811568	0	27	-1.0	-54.51	275.43	-0.85	-55.36
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811569	0	29	-1.0	-52.72	266.76	0.53	-52.19
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811570	0	33	-1.0	-57.62	287.39	-0.11	-57.73
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811571	0	36	-1.0	-57.07	301.71	1.27	-55.80
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811572	0	27	-1.0	-65.97	261.64	-1.51	-67.48
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CN(C)N=C1	REAL250004811573	0	33	-1.0	-56.17	302.05	-0.15	-56.32
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004811574	0	31	-1.0	-57.31	289.64	2.11	-55.20
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN=CC(Cl)=C1	REAL250004811575	0	23	-1.0	-51.59	251.07	-1.13	-52.72
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811576	0	38	-1.0	-56.11	318.09	1.81	-54.30
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811577	0	35	-1.0	-54.41	294.89	1.60	-52.81
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC(=O)CC1	REAL250004811578	0	32	-1.0	-52.39	279.74	-0.26	-52.65
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NN2CCCCC2=C1	REAL250004811579	0	31	-1.0	-66.36	285.00	-0.56	-66.92
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N(C)N=C1	REAL250004811580	0	27	-1.0	-53.86	256.65	-1.01	-54.87
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811581	0	33	-1.0	-53.59	286.50	-1.14	-54.73
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC(F)CC1	REAL250004811582	0	30	-1.0	-58.59	268.66	0.33	-58.26
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811583	0	29	-1.0	-63.17	277.45	-0.34	-63.51
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=C1C	REAL250004811584	0	29	-1.0	-63.58	273.83	-0.59	-64.17
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811585	0	27	-1.0	-53.47	262.86	-0.00	-53.47
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811586	0	30	-1.0	-60.48	288.21	-1.05	-61.53
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004811587	0	34	-1.0	-56.10	291.55	2.02	-54.08
COC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=NN1C	REAL250004811588	0	28	-1.0	-59.74	275.99	-2.85	-62.59
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004811589	0	23	-1.0	-50.30	241.18	-1.10	-51.40
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2C=CC1C2	REAL250004811590	0	29	-1.0	-56.48	260.49	0.50	-55.98
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CN1	REAL250004811591	0	31	-1.0	-64.32	286.79	0.01	-64.31
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811592	0	33	-1.0	-56.76	288.56	0.38	-56.38
O=C([N-]S(=O)(=O)C1=NNC=N1)C1SCCCS1	REAL250004811593	0	26	-1.0	-58.54	263.99	0.09	-58.45
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC2CC2C1	REAL250004811594	0	31	-1.0	-55.46	271.00	0.95	-54.51
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811595	0	27	-1.0	-55.31	260.51	0.87	-54.44
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C2NC=NC2=C1	REAL250004811596	0	27	-1.0	-65.69	264.97	-0.22	-65.91
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1(F)F	REAL250004811597	0	24	-1.0	-54.97	242.83	-0.60	-55.57
CN1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1=O	REAL250004811598	0	31	-1.0	-51.66	280.15	-1.71	-53.37
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)N1C=CC=N1	REAL250004811599	0	30	-1.0	-54.12	278.66	-0.82	-54.94
O=C([N-]S(=O)(=O)C1=NNC=N1)C(F)=C1CCC1	REAL250004811600	0	25	-1.0	-56.40	247.19	-0.17	-56.57
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811601	0	33	-1.0	-55.35	273.54	0.71	-54.64
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=N1	REAL250004811602	0	30	-1.0	-59.14	294.58	-1.49	-60.63
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCC(F)C1	REAL250004811603	0	30	-1.0	-55.52	270.24	0.39	-55.13
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1(F)Cl	REAL250004811604	0	24	-1.0	-54.58	252.26	-0.28	-54.86
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811605	0	30	-1.0	-54.61	266.97	-0.10	-54.71
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811606	0	27	-1.0	-55.07	269.49	-2.85	-57.92
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811607	0	34	-1.0	-55.83	293.86	1.39	-54.44
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(CCC2)C1	REAL250004811608	0	31	-1.0	-55.91	277.29	0.90	-55.01
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811609	0	27	-1.0	-62.44	264.92	-2.42	-64.86
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811610	0	27	-1.0	-65.92	264.51	-1.34	-67.26
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811611	0	31	-1.0	-56.65	280.61	1.02	-55.63
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC(=O)C1	REAL250004811612	0	26	-1.0	-52.91	248.74	-1.24	-54.15
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN2CCCCC2=C1	REAL250004811613	0	32	-1.0	-65.73	290.30	1.31	-64.42
COCC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811614	0	31	-1.0	-55.51	285.41	-1.14	-56.65
CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1(F)Cl	REAL250004811615	0	27	-1.0	-48.96	272.16	0.29	-48.67
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811616	0	33	-1.0	-53.36	288.90	1.00	-52.36
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811617	0	31	-1.0	-55.72	294.14	-0.47	-56.19
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCCC1C1CC1	REAL250004811618	0	37	-1.0	-55.85	309.31	2.26	-53.59
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NN2CCOCC2=C1	REAL250004811619	0	29	-1.0	-64.70	275.93	-2.97	-67.67
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811620	0	27	-1.0	-63.85	263.74	-1.48	-65.33
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(CF)CCC1	REAL250004811621	0	27	-1.0	-51.74	252.02	-0.33	-52.07
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=N1	REAL250004811622	0	27	-1.0	-59.93	273.07	-2.25	-62.18
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN(C2CCC2)N=N1	REAL250004811623	0	30	-1.0	-59.63	284.19	-1.68	-61.31
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811624	0	36	-1.0	-56.66	311.61	1.70	-54.96
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811625	0	33	-1.0	-58.71	302.05	-0.19	-58.90
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC(C2CC2)=C1	REAL250004811626	0	31	-1.0	-59.79	288.54	2.25	-57.54
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811627	0	25	-1.0	-56.16	254.74	-1.48	-57.64
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004811628	0	30	-1.0	-61.16	283.59	-2.04	-63.20
N#CCCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811629	0	27	-1.0	-55.45	265.55	-0.18	-55.63
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811630	0	30	-1.0	-55.77	281.20	0.12	-55.65
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811631	0	30	-1.0	-59.70	283.12	1.23	-58.47
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811632	0	30	-1.0	-56.94	281.45	0.17	-56.77
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811633	0	28	-1.0	-58.09	268.80	0.35	-57.74
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811634	0	33	-1.0	-55.53	284.72	0.91	-54.62
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CN1	REAL250004811635	0	31	-1.0	-64.53	285.41	-0.18	-64.71
O=C(C=CC1CCCCCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811636	0	37	-1.0	-56.09	310.75	2.08	-54.01
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@H]1C1CCC1	REAL250004811637	0	31	-1.0	-56.95	282.49	1.31	-55.64
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004811638	0	32	-1.0	-56.62	275.02	1.05	-55.57
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)N1C=CN=C1	REAL250004811639	0	30	-1.0	-50.66	279.28	0.69	-49.97
CC(CC(=O)[N-]S(=O)(=O)C1=N[N-]C=N1)N1C=C[NH+]=C1	REAL250004811639	1	30	-1.0	-100.31	279.31	1.19	-99.12
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811640	0	30	-1.0	-64.30	285.28	-0.63	-64.93
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811641	0	27	-1.0	-65.34	270.04	-0.77	-66.11
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@]12C[C@H]1COC2	REAL250004811642	0	26	-1.0	-57.63	248.49	-2.26	-59.89
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811643	0	27	-1.0	-59.57	278.67	-0.58	-60.15
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811644	0	33	-1.0	-63.27	297.52	-2.49	-65.76
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC1C1CCCC1	REAL250004811645	0	34	-1.0	-57.22	298.80	1.82	-55.40
CSCC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811646	0	31	-1.0	-55.00	294.76	0.92	-54.08
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811647	0	32	-1.0	-56.18	277.86	0.21	-55.97
N#CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCCC1	REAL250004811648	0	34	-1.0	-60.39	294.41	0.72	-59.67
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811649	0	31	-1.0	-55.49	286.58	0.43	-55.06
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811650	0	32	-1.0	-58.13	278.01	-0.60	-58.73
CC(=CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)(C)C	REAL250004811651	0	33	-1.0	-56.82	285.71	0.72	-56.10
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=NNC=N2)N=N1	REAL250004811652	0	27	-1.0	-63.68	272.37	-2.18	-65.86
O=C(CN1C=C(C2CC2)C=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811653	0	31	-1.0	-59.92	293.26	0.32	-59.60
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(CC2(F)F)C1	REAL250004811654	0	28	-1.0	-51.44	273.95	0.59	-50.85
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2CC2C1	REAL250004811655	0	28	-1.0	-55.57	256.01	0.38	-55.19
CC(=CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CO1	REAL250004811656	0	28	-1.0	-55.94	271.21	0.13	-55.81
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=NN1C(F)F	REAL250004811657	0	24	-1.0	-57.55	249.47	-1.27	-58.82
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811658	0	33	-1.0	-60.79	296.35	1.84	-58.95
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004811659	0	33	-1.0	-54.68	300.59	-0.22	-54.90
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCC2CC21	REAL250004811660	0	31	-1.0	-56.17	270.97	0.87	-55.30
O=C(CCCC1=CC=CN=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811661	0	32	-1.0	-56.93	299.44	0.55	-56.38
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C(CF)C=C1	REAL250004811662	0	27	-1.0	-58.49	267.32	0.98	-57.51
COC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCOC1	REAL250004811663	0	32	-1.0	-56.45	288.77	-1.96	-58.41
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811664	0	27	-1.0	-55.18	266.86	0.24	-54.94
COCCCOCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811665	0	34	-1.0	-53.08	312.40	-2.33	-55.41
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811666	0	30	-1.0	-56.77	289.42	-1.94	-58.71
CC1=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)OC=C1	REAL250004811667	0	27	-1.0	-57.24	263.02	-0.48	-57.72
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN=C2CCCN12	REAL250004811668	0	28	-1.0	-61.60	267.14	-0.46	-62.06
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811669	0	32	-1.0	-53.90	288.43	0.55	-53.35
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(N)=N1	REAL250004811670	0	27	-1.0	-51.37	261.41	-2.76	-54.13
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C2CCCCN2C=C1	REAL250004811671	0	32	-1.0	-66.46	287.43	1.29	-65.17
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C(C2CC2)C=C1	REAL250004811672	0	31	-1.0	-58.39	288.53	2.26	-56.13
COC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCCC1	REAL250004811673	0	34	-1.0	-57.19	297.99	0.64	-56.55
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811674	0	30	-1.0	-54.26	281.88	0.23	-54.03
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811675	0	30	-1.0	-57.26	265.15	0.01	-57.25
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(C1)CCCCC2	REAL250004811676	0	37	-1.0	-56.17	308.10	1.96	-54.21
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811677	0	31	-1.0	-59.47	272.14	0.02	-59.45
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCCO1	REAL250004811678	0	34	-1.0	-55.63	291.72	-0.60	-56.23
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NOC2=C1COCC2	REAL250004811679	0	28	-1.0	-60.21	269.29	-2.37	-62.58
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN(C2CC2)N=N1	REAL250004811680	0	27	-1.0	-60.07	268.51	-2.14	-62.21
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811681	0	27	-1.0	-53.39	264.38	-0.08	-53.47
O=C(COCC(F)F)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811682	0	24	-1.0	-61.84	249.29	-1.59	-63.43
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811683	0	34	-1.0	-56.56	292.96	1.16	-55.40
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811684	0	34	-1.0	-55.31	303.08	-0.39	-55.70
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NC=CC=C1F	REAL250004811685	0	23	-1.0	-65.93	239.74	-1.66	-67.59
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811686	0	24	-1.0	-58.63	240.94	-1.27	-59.90
COCC(OC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811687	0	28	-1.0	-54.78	265.15	-2.70	-57.48
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN=C2COCCN12	REAL250004811688	0	29	-1.0	-57.12	272.53	-1.95	-59.07
N#CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCOCC1	REAL250004811689	0	32	-1.0	-58.11	285.97	-1.60	-59.71
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CO1	REAL250004811690	0	30	-1.0	-53.81	280.54	0.24	-53.57
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C2CCCCCCC21	REAL250004811691	0	37	-1.0	-57.42	297.89	1.88	-55.54
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC2=NN=NN2C=C1	REAL250004811692	0	25	-1.0	-50.45	256.11	-1.74	-52.19
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC(C2CC2)CC1	REAL250004811693	0	37	-1.0	-57.23	308.03	2.21	-55.02
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811694	0	33	-1.0	-57.70	294.48	0.22	-57.48
COC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811695	0	28	-1.0	-57.80	261.89	-1.99	-59.79
CCOC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC1	REAL250004811696	0	31	-1.0	-58.36	284.00	0.37	-57.99
O=C(C=CC1=CC=CS1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811697	0	25	-1.0	-57.19	261.90	0.33	-56.86
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811698	0	33	-1.0	-59.89	299.52	2.06	-57.83
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN(C2CC2)N=C1	REAL250004811699	0	28	-1.0	-58.10	273.38	-0.64	-58.74
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=NC=C1	REAL250004811700	0	32	-1.0	-53.37	291.87	0.24	-53.13
O=C(CC1=CSC=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811701	0	23	-1.0	-59.48	245.20	-2.08	-61.56
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1COC(=O)N1	REAL250004811702	0	23	-1.0	-53.29	234.09	-5.64	-58.93
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCC2(CC2)C1	REAL250004811703	0	34	-1.0	-56.09	295.29	1.60	-54.49
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811704	0	30	-1.0	-53.68	281.60	-0.09	-53.77
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811705	0	27	-1.0	-54.88	262.58	0.28	-54.60
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811705	1	28	0.0	-51.83	266.00	0.79	-51.04
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1C	REAL250004811706	0	31	-1.0	-59.40	283.34	0.22	-59.18
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811707	0	30	-1.0	-74.70	284.93	-1.18	-75.88
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811708	0	24	-1.0	-51.96	253.30	-1.19	-53.15
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC(C)=C1	REAL250004811709	0	33	-1.0	-56.80	304.53	2.06	-54.74
CCOC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004811710	0	31	-1.0	-57.07	279.09	-1.12	-58.19
CCCCC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)C	REAL250004811711	0	38	-1.0	-54.94	315.37	2.44	-52.50
COC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCC1	REAL250004811712	0	31	-1.0	-58.10	278.13	0.08	-58.02
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004811713	0	26	-1.0	-55.71	247.88	-2.08	-57.79
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004811714	0	28	-1.0	-55.61	256.13	0.38	-55.23
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC2(CC2)CC1	REAL250004811715	0	34	-1.0	-55.44	295.26	1.61	-53.83
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811716	0	24	-1.0	-64.46	258.31	-1.67	-66.13
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C(Cl)SC=C1	REAL250004811717	0	21	-1.0	-57.40	244.25	-0.40	-57.80
CC(=CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CS1	REAL250004811718	0	28	-1.0	-55.27	280.22	1.10	-54.17
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(CC2)C1	REAL250004811719	0	28	-1.0	-55.37	260.80	0.43	-54.94
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)N=N1	REAL250004811720	0	29	-1.0	-60.55	279.90	-1.98	-62.53
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811721	0	27	-1.0	-58.23	263.69	-1.35	-59.58
O=C(CC1=CC(C2CC2)=NO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811722	0	30	-1.0	-56.18	288.81	0.42	-55.76
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CSC=C1Cl	REAL250004811723	0	21	-1.0	-57.96	244.22	-0.47	-58.43
CCC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)(C)C	REAL250004811724	0	38	-1.0	-54.71	303.57	1.15	-53.56
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811725	0	30	-1.0	-55.88	280.43	1.65	-54.23
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C(C(F)F)O1	REAL250004811726	0	24	-1.0	-57.11	256.37	-0.87	-57.98
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C(C(F)F)N=CO1	REAL250004811727	0	23	-1.0	-55.95	244.22	-4.36	-60.31
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)C2=NNC=N2)S1	REAL250004811728	0	27	-1.0	-57.08	278.93	-0.77	-57.85
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=NC2=CC=NN21	REAL250004811729	0	26	-1.0	-59.67	260.54	-0.79	-60.46
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN2CCOCC2=N1	REAL250004811730	0	29	-1.0	-66.00	275.84	-2.21	-68.21
CCOC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)C	REAL250004811731	0	33	-1.0	-56.03	292.02	0.84	-55.19
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)C	REAL250004811732	0	33	-1.0	-52.10	289.27	-1.93	-54.03
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811733	0	30	-1.0	-52.24	267.49	-2.60	-54.84
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811734	0	23	-1.0	-52.30	235.83	-1.89	-54.19
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811735	0	26	-1.0	-52.76	257.31	-1.16	-53.92
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004811736	0	28	-1.0	-55.68	274.09	0.36	-55.32
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811737	0	29	-1.0	-70.89	275.78	-4.02	-74.91
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811738	0	30	-1.0	-52.84	274.31	-3.10	-55.94
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1CCC(=O)O1	REAL250004811739	0	24	-1.0	-58.63	240.20	-0.88	-59.51
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811740	0	26	-1.0	-53.57	253.07	-2.98	-56.55
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NC=C2C=CC=CN21	REAL250004811741	0	27	-1.0	-67.59	265.00	0.51	-67.08
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811742	0	29	-1.0	-53.38	277.18	-0.57	-53.95
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)S1	REAL250004811743	0	27	-1.0	-58.22	269.26	0.55	-57.67
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CC1CCCC2	REAL250004811744	0	31	-1.0	-58.50	271.29	0.87	-57.63
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C(F)F)CCC1	REAL250004811745	0	27	-1.0	-52.22	258.62	-0.22	-52.44
CC1OC(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1C	REAL250004811746	0	34	-1.0	-54.70	283.63	-1.06	-55.76
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@]12CCC[C@H]1OCC2	REAL250004811747	0	32	-1.0	-56.07	278.85	-1.16	-57.23
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811748	0	30	-1.0	-58.41	270.01	-0.78	-59.19
CSC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CO1	REAL250004811749	0	25	-1.0	-57.24	266.53	-0.74	-57.98
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=COC(C(F)F)=C1	REAL250004811750	0	24	-1.0	-56.75	256.66	-0.87	-57.62
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC(C2CC2)C1	REAL250004811751	0	31	-1.0	-55.93	281.06	1.23	-54.70
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811752	0	31	-1.0	-70.55	283.37	-1.49	-72.04
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004811753	0	28	-1.0	-55.72	280.37	1.06	-54.66
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(F)CCOCC1	REAL250004811754	0	28	-1.0	-53.79	259.94	-2.15	-55.94
CC1C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1C1CC1	REAL250004811755	0	31	-1.0	-57.62	283.93	1.28	-56.34
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCC12CC2	REAL250004811756	0	31	-1.0	-57.85	275.32	0.82	-57.03
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC2CCC1C2	REAL250004811757	0	34	-1.0	-58.60	282.40	1.01	-57.59
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1C	REAL250004811758	0	30	-1.0	-55.31	278.79	-1.62	-56.93
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811759	0	30	-1.0	-53.02	273.42	-0.50	-53.52
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CN=N1	REAL250004811760	0	22	-1.0	-60.63	230.21	-2.84	-63.47
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811761	0	27	-1.0	-68.69	262.69	-1.17	-69.86
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(C)O1	REAL250004811762	0	31	-1.0	-53.72	273.97	-1.52	-55.24
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2CC1C1CC12	REAL250004811763	0	32	-1.0	-56.93	274.67	1.21	-55.72
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(C)=N1	REAL250004811764	0	30	-1.0	-58.64	283.40	-0.70	-59.34
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004811765	0	27	-1.0	-53.03	277.53	-0.74	-53.77
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)C(C)(C)C	REAL250004811766	0	38	-1.0	-56.51	300.10	0.88	-55.63
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCNC1=O	REAL250004811767	0	31	-1.0	-56.92	272.61	-2.86	-59.78
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004811768	0	33	-1.0	-54.10	301.00	0.12	-53.98
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811769	0	26	-1.0	-60.69	260.33	-1.04	-61.73
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811770	0	26	-1.0	-50.44	256.99	-1.01	-51.45
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CO1	REAL250004811771	0	22	-1.0	-51.16	242.88	-1.44	-52.60
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN(C(F)F)N=C1	REAL250004811772	0	24	-1.0	-55.27	257.09	-1.99	-57.26
CCOCCCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811773	0	36	-1.0	-55.88	321.73	0.12	-55.76
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NC=C2CCCCN21	REAL250004811774	0	31	-1.0	-63.27	281.76	0.07	-63.20
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811775	0	23	-1.0	-61.25	235.06	-2.05	-63.30
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN2C=CN=C2N=C1	REAL250004811776	0	26	-1.0	-52.91	260.87	1.28	-51.63
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811777	0	31	-1.0	-57.22	281.32	1.24	-55.98
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1C	REAL250004811778	0	30	-1.0	-58.77	281.09	-0.82	-59.59
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN(CC2CC2)N=C1	REAL250004811779	0	31	-1.0	-57.64	296.56	0.26	-57.38
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN=C2C=CNC2=C1	REAL250004811780	0	27	-1.0	-60.87	265.31	-1.72	-62.59
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)N=C1	REAL250004811781	0	32	-1.0	-61.16	298.09	0.54	-60.62
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004811782	0	32	-1.0	-60.89	277.39	-0.14	-61.03
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811783	0	22	-1.0	-58.57	233.01	-4.27	-62.84
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN=C(C2CC2)O1	REAL250004811784	0	27	-1.0	-56.94	269.71	-2.48	-59.42
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811785	0	26	-1.0	-57.17	259.13	-3.66	-60.83
CN1CCC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1=O	REAL250004811786	0	31	-1.0	-70.33	281.76	-0.25	-70.58
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811787	0	36	-1.0	-58.27	298.03	1.29	-56.98
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C(C2CC2)SC=N1	REAL250004811788	0	27	-1.0	-63.59	272.24	-0.75	-64.34
O=C(CC1=CC=C(F)C=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811789	0	26	-1.0	-58.17	261.57	-0.79	-58.96
CC1=COC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811790	0	24	-1.0	-58.83	243.66	-1.26	-60.09
O=C(C=CC1=CC=CC=C1F)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811791	0	28	-1.0	-60.28	277.16	1.30	-58.98
O=C(C=CC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811792	0	28	-1.0	-55.05	278.05	1.32	-53.73
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CN2N=CC=C12	REAL250004811793	0	27	-1.0	-60.20	264.42	0.22	-59.98
O=C(CC1CCNC1=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811794	0	28	-1.0	-69.11	260.69	-2.60	-71.71
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811795	0	27	-1.0	-55.70	257.31	-4.45	-60.15
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)NC=N1	REAL250004811796	0	24	-1.0	-56.09	238.46	-1.90	-57.99
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)C3=NNC=N3)CC2)=C1	REAL250004811797	0	30	-1.0	-53.07	285.44	0.71	-52.36
CN1C=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC1=O	REAL250004811798	0	26	-1.0	-64.37	260.46	-1.45	-65.82
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004811799	0	33	-1.0	-57.79	293.29	-2.73	-60.52
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CCC[NH+](CCC1)C2	REAL250004811800	0	37	0.0	-65.92	296.36	0.64	-65.28
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811801	0	32	-1.0	-54.28	277.73	1.08	-53.20
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C2(CC2)C12CC2	REAL250004811802	0	29	-1.0	-58.61	277.15	1.50	-57.11
CC(C)(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)CC(F)F	REAL250004811803	0	32	-1.0	-53.09	279.46	0.37	-52.72
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC=CCC1	REAL250004811804	0	31	-1.0	-55.01	269.89	0.80	-54.21
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1C	REAL250004811805	0	31	-1.0	-64.55	285.70	1.04	-63.51
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC(F)(F)C1	REAL250004811806	0	27	-1.0	-57.23	258.28	-0.23	-57.46
CC(C)OC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004811807	0	34	-1.0	-57.11	297.43	-0.45	-57.56
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC(=O)N1	REAL250004811808	0	28	-1.0	-54.67	262.86	-3.74	-58.41
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811809	0	30	-1.0	-66.15	278.49	-0.44	-66.59
O=C(C=CC1=CSC=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811810	0	25	-1.0	-57.20	261.75	0.21	-56.99
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CO1	REAL250004811811	0	32	-1.0	-60.21	300.35	-2.79	-63.00
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811812	0	31	-1.0	-54.97	286.21	1.56	-53.41
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811813	0	30	-1.0	-52.60	263.56	0.04	-52.56
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)(C1)C2	REAL250004811814	0	37	-1.0	-57.14	322.62	2.11	-55.03
CC1COC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811815	0	28	-1.0	-58.44	258.36	-1.02	-59.46
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1CCO[C@H]1C1CC1	REAL250004811816	0	32	-1.0	-54.71	286.61	-0.40	-55.11
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811817	0	33	-1.0	-65.62	301.66	0.24	-65.38
CC1(C)COC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811818	0	34	-1.0	-59.94	298.43	-0.06	-60.00
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811819	0	31	-1.0	-56.22	277.03	-1.73	-57.95
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811820	0	31	-1.0	-54.96	276.24	0.75	-54.21
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC=CCCC1	REAL250004811821	0	34	-1.0	-55.19	282.31	1.14	-54.05
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811822	0	31	-1.0	-57.50	283.71	0.18	-57.32
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=NN1C1CC1	REAL250004811823	0	28	-1.0	-55.00	269.66	-0.06	-55.06
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811824	0	26	-1.0	-51.13	257.13	-1.02	-52.15
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCCO1	REAL250004811825	0	31	-1.0	-56.93	270.05	-0.37	-57.30
O=C(COCC1=CC=CC=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811826	0	30	-1.0	-58.03	288.95	-0.55	-58.58
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2CC2)CCC1	REAL250004811827	0	31	-1.0	-57.19	271.90	0.99	-56.20
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2CC2)CC1	REAL250004811828	0	28	-1.0	-56.81	256.38	0.76	-56.05
COC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCSC1	REAL250004811829	0	29	-1.0	-51.42	270.56	-1.69	-53.11
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2CCCCC2)CC1	REAL250004811830	0	37	-1.0	-58.60	309.69	2.40	-56.20
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811831	0	27	-1.0	-62.20	267.44	-0.80	-63.00
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811832	0	32	-1.0	-56.69	284.42	-0.86	-57.55
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811833	0	31	-1.0	-66.49	282.13	-3.73	-70.22
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811834	0	31	-1.0	-56.36	273.89	0.71	-55.65
C#CCSCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811835	0	23	-1.0	-56.56	252.01	-0.39	-56.95
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811836	0	28	-1.0	-61.52	275.75	-1.24	-62.76
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NC=CC=N1	REAL250004811837	0	22	-1.0	-65.23	230.81	-2.55	-67.78
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C2CCC(=O)C21	REAL250004811838	0	27	-1.0	-56.19	250.49	-0.69	-56.88
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811839	0	28	-1.0	-64.70	275.71	-3.84	-68.54
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811840	0	31	-1.0	-61.49	281.14	-0.64	-62.13
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N(C)C1=O	REAL250004811841	0	28	-1.0	-55.05	270.98	-1.18	-56.23
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811842	0	23	-1.0	-53.87	236.70	-1.85	-55.72
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811843	0	25	-1.0	-52.56	252.64	-2.09	-54.65
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@]12C[C@H]1CCC2	REAL250004811844	0	28	-1.0	-58.44	257.68	0.32	-58.12
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811845	0	28	-1.0	-66.21	276.19	0.68	-65.53
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811846	0	31	-1.0	-55.23	273.66	0.94	-54.29
O=C(CC1CCCC1(F)F)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811847	0	30	-1.0	-53.54	275.88	0.51	-53.03
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC[C@@H]2C[C@@H]2CC1	REAL250004811848	0	34	-1.0	-55.70	277.90	1.27	-54.43
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811849	0	28	-1.0	-55.35	276.18	1.22	-54.13
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CCC1	REAL250004811850	0	28	-1.0	-56.66	257.16	0.07	-56.59
CCCCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811851	0	33	-1.0	-58.52	297.59	1.27	-57.25
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)=NO1	REAL250004811852	0	26	-1.0	-61.90	257.87	-1.06	-62.96
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811853	0	38	-1.0	-55.99	299.04	0.90	-55.09
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@]12C[C@H]1COC21CCC1	REAL250004811854	0	33	-1.0	-54.99	293.73	-0.16	-55.15
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811855	0	26	-1.0	-55.61	258.64	-1.07	-56.68
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811856	0	30	-1.0	-53.47	273.25	0.36	-53.11
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811857	0	31	-1.0	-55.83	293.17	-0.24	-56.07
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC2=CC=CN2C=N1	REAL250004811858	0	27	-1.0	-64.87	267.22	1.49	-63.38
C=CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCCC1	REAL250004811859	0	37	-1.0	-54.31	298.11	1.52	-52.79
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811860	0	30	-1.0	-54.78	289.74	0.16	-54.62
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811861	0	33	-1.0	-64.60	303.94	-0.11	-64.71
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN(C2CCC2)N=C1	REAL250004811862	0	31	-1.0	-57.75	289.05	-0.20	-57.95
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC2=NC=CC=C2O1	REAL250004811863	0	26	-1.0	-59.71	263.67	-1.39	-61.10
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=NN1C1CCC1	REAL250004811864	0	31	-1.0	-54.86	285.75	0.52	-54.34
CC1=C(C=CC(=O)[N-]S(=O)(=O)C2=NNC=N2)SC=N1	REAL250004811865	0	27	-1.0	-56.76	276.45	-0.96	-57.72
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC2=C1OCC2	REAL250004811866	0	29	-1.0	-67.18	274.27	0.95	-66.23
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)=NO1	REAL250004811867	0	29	-1.0	-56.97	280.02	-0.34	-57.31
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=N[N-]C=N1	REAL250004811868	0	35	-1.0	-87.10	285.57	0.27	-86.83
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=N[N-]C=N1	REAL250004811868	1	35	-1.0	-88.72	292.81	0.40	-88.32
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811868	1	35	-1.0	-58.39	295.24	-1.46	-59.85
O=C(C=CC1=CN=CC(F)=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811869	0	27	-1.0	-53.71	272.95	-0.45	-54.16
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811870	0	31	-1.0	-53.15	278.83	-1.32	-54.47
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811871	0	33	-1.0	-57.08	295.89	1.79	-55.29
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NC=N1	REAL250004811872	0	26	-1.0	-55.51	262.50	-3.48	-58.99
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811873	0	26	-1.0	-58.85	262.34	-5.25	-64.10
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1CSCC(=O)N1	REAL250004811874	0	26	-1.0	-50.78	261.41	-3.59	-54.37
CC(C)(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C(F)F	REAL250004811875	0	29	-1.0	-51.45	264.88	-0.18	-51.63
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811876	0	28	-1.0	-56.18	266.02	-1.87	-58.05
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C(F)O1	REAL250004811877	0	21	-1.0	-53.02	228.19	-1.83	-54.85
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCCC1F	REAL250004811878	0	30	-1.0	-58.54	268.27	0.30	-58.24
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811879	0	36	-1.0	-58.81	295.53	0.88	-57.93
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(C)=C1	REAL250004811880	0	29	-1.0	-61.98	272.67	-0.43	-62.41
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC=CC1	REAL250004811881	0	28	-1.0	-55.68	256.68	0.07	-55.61
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)COC1	REAL250004811882	0	31	-1.0	-57.69	269.41	-1.95	-59.64
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C2C=COC2=CC=N1	REAL250004811883	0	26	-1.0	-64.54	260.40	-1.41	-65.95
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1C	REAL250004811884	0	29	-1.0	-63.14	273.92	-0.55	-63.69
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN2CCCCC2=N1	REAL250004811885	0	31	-1.0	-67.96	284.93	0.16	-67.80
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811886	0	31	-1.0	-54.22	290.11	0.39	-53.83
O=C(CC1CCCOCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811887	0	34	-1.0	-53.05	286.04	-0.76	-53.81
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004811888	0	28	-1.0	-57.63	278.06	-0.75	-58.38
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811889	0	36	-1.0	-57.04	297.56	1.17	-55.87
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)COC1	REAL250004811890	0	34	-1.0	-57.34	291.45	-1.08	-58.42
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)N=N1	REAL250004811891	0	26	-1.0	-66.98	257.75	-2.70	-69.68
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811892	0	29	-1.0	-53.31	280.04	-0.29	-53.60
CC1(C)C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1(C)C	REAL250004811893	0	36	-1.0	-56.38	304.70	1.39	-54.99
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)C2)C1	REAL250004811894	0	37	-1.0	-57.54	310.06	1.85	-55.69
CC(C)CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)C	REAL250004811895	0	38	-1.0	-55.23	311.46	2.18	-53.05
CC1(C)C2CCC(C2)C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811896	0	37	-1.0	-58.28	296.52	1.45	-56.83
C[C@@H](C(=O)[N-]S(=O)(=O)C1=NNC=N1)N1C=NN=N1	REAL250004811897	0	25	-1.0	-46.78	247.99	-2.59	-49.37
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811898	0	27	-1.0	-55.63	261.32	-3.93	-59.56
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004811899	0	31	-1.0	-53.65	277.86	0.62	-53.03
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(F)=C1	REAL250004811900	0	25	-1.0	-55.62	264.68	0.62	-55.00
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC=N1	REAL250004811901	0	27	-1.0	-59.87	271.45	-4.79	-64.66
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811902	0	27	-1.0	-70.32	270.10	-4.97	-75.29
CC1(OCC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004811903	0	34	-1.0	-57.93	295.31	0.55	-57.38
O=C(CCC1CC(F)(F)C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811904	0	30	-1.0	-53.05	284.64	0.77	-52.28
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=C1F	REAL250004811905	0	26	-1.0	-60.51	261.96	-1.17	-61.68
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004811906	0	29	-1.0	-56.34	263.74	-1.40	-57.74
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811907	0	33	-1.0	-54.41	294.84	1.24	-53.17
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCO1	REAL250004811908	0	34	-1.0	-55.66	289.67	-0.97	-56.63
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1C[C@@H](OC(F)F)C1	REAL250004811909	0	28	-1.0	-56.31	273.98	-1.62	-57.93
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811910	0	33	-1.0	-52.06	287.83	1.07	-50.99
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1CCC[C@H]1C1CC1	REAL250004811911	0	34	-1.0	-58.31	295.04	1.75	-56.56
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811912	0	31	-1.0	-57.44	279.27	-1.33	-58.77
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2CCCC21	REAL250004811913	0	31	-1.0	-56.32	266.26	0.78	-55.54
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811914	0	30	-1.0	-60.68	283.26	-0.30	-60.98
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CS1	REAL250004811915	0	26	-1.0	-61.76	268.47	-1.58	-63.34
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC2CC2CC1	REAL250004811916	0	34	-1.0	-55.34	287.40	1.55	-53.79
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811917	0	34	-1.0	-54.39	287.66	1.44	-52.95
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CCCOCC1	REAL250004811918	0	29	-1.0	-56.74	262.27	-1.34	-58.08
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811919	0	34	-1.0	-58.74	291.04	1.32	-57.42
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811920	0	27	-1.0	-57.14	266.53	-0.51	-57.65
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C(C2CC2)O1	REAL250004811921	0	28	-1.0	-59.71	275.17	0.47	-59.24
CC1(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811922	0	30	-1.0	-54.41	271.16	0.45	-53.96
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004811923	0	32	-1.0	-58.54	276.82	1.37	-57.17
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811924	0	34	-1.0	-56.61	289.83	1.32	-55.29
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811925	0	33	-1.0	-58.77	295.09	2.34	-56.43
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811926	0	27	-1.0	-78.11	264.20	-0.34	-78.45
O=C(CC1=NOC(C2CC2)=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811927	0	30	-1.0	-61.78	289.52	0.52	-61.26
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811928	0	28	-1.0	-57.55	271.65	1.25	-56.30
O=C(C=CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811929	0	28	-1.0	-56.06	278.06	1.32	-54.74
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004811930	0	34	-1.0	-56.56	282.09	1.35	-55.21
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811931	0	26	-1.0	-54.74	257.85	-1.29	-56.03
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN2CCOCC2=C1	REAL250004811932	0	30	-1.0	-63.68	281.24	-1.10	-64.78
COC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004811933	0	28	-1.0	-56.49	261.83	-1.96	-58.45
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811934	0	34	-1.0	-54.79	289.26	1.64	-53.15
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811935	0	23	-1.0	-53.12	247.08	-1.73	-54.85
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C2C=CC=CN2C=N1	REAL250004811936	0	27	-1.0	-73.56	265.87	1.28	-72.28
CCOCCOCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811937	0	34	-1.0	-54.43	312.71	-1.98	-56.41
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@H]1C1CCCO1	REAL250004811938	0	32	-1.0	-60.28	290.28	-0.49	-60.77
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811939	0	26	-1.0	-50.22	247.13	-0.96	-51.18
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCNC(=O)C1	REAL250004811940	0	31	-1.0	-60.21	277.24	-3.39	-63.60
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004811941	0	27	-1.0	-54.74	273.58	0.52	-54.22
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC=CCO1	REAL250004811942	0	26	-1.0	-57.57	247.77	-0.98	-58.55
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811943	0	27	-1.0	-53.24	256.25	-0.08	-53.32
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(CC2(F)F)C1	REAL250004811944	0	28	-1.0	-51.44	273.95	0.59	-50.85
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1C1CC1	REAL250004811945	0	31	-1.0	-60.43	283.13	2.20	-58.23
O=C(C=CC1=NC=CS1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811946	0	24	-1.0	-56.63	259.28	-1.39	-58.02
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1C	REAL250004811947	0	31	-1.0	-58.37	288.80	0.22	-58.15
COC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CS1	REAL250004811948	0	25	-1.0	-64.57	260.41	-0.50	-65.07
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C(F)(F)C12CCC2	REAL250004811949	0	28	-1.0	-55.25	270.44	0.64	-54.61
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811950	0	30	-1.0	-54.26	278.86	0.52	-53.74
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCCO1	REAL250004811951	0	33	-1.0	-57.65	294.25	0.05	-57.60
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811952	0	30	-1.0	-55.57	278.68	-1.96	-57.53
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1=NNC=N1	REAL250004811953	0	25	-1.0	-55.99	252.30	-1.07	-57.06
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(C)=N1	REAL250004811954	0	33	-1.0	-58.16	304.89	0.06	-58.10
CCCN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1C	REAL250004811955	0	33	-1.0	-58.16	302.59	-0.06	-58.22
O=C(COCC(F)(F)F)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811956	0	24	-1.0	-56.72	255.85	-1.44	-58.16
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCCO1	REAL250004811957	0	34	-1.0	-58.63	290.70	0.20	-58.43
CCC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)C	REAL250004811958	0	32	-1.0	-54.44	272.59	0.87	-53.57
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=COC2=C1COC2	REAL250004811959	0	26	-1.0	-57.70	258.16	-2.50	-60.20
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811960	0	31	-1.0	-59.22	287.04	2.12	-57.10
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)C1=NNC=N1)CC2	REAL250004811961	0	37	-1.0	-58.78	296.52	1.30	-57.48
N#CC1=CN(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)N=C1	REAL250004811962	0	25	-1.0	-57.09	263.19	-1.37	-58.46
CC(=CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)C	REAL250004811963	0	30	-1.0	-56.36	269.69	0.32	-56.04
O=C(CCC1=CON=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811964	0	26	-1.0	-53.14	258.10	-1.06	-54.20
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C2CCOCC21	REAL250004811965	0	29	-1.0	-57.12	265.56	-1.32	-58.44
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004811966	0	30	-1.0	-56.23	284.67	0.35	-55.88
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C(C)O1	REAL250004811967	0	30	-1.0	-58.98	283.47	0.46	-58.52
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C(C)O1	REAL250004811968	0	30	-1.0	-58.14	283.48	0.46	-57.68
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811969	0	32	-1.0	-61.62	285.07	0.29	-61.33
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811970	0	28	-1.0	-51.81	262.60	-2.16	-53.97
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811971	0	31	-1.0	-64.36	294.50	-0.13	-64.49
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811972	0	38	-1.0	-54.24	314.16	1.50	-52.74
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C(C)O1	REAL250004811973	0	33	-1.0	-57.75	304.98	1.24	-56.51
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)OC=N1	REAL250004811974	0	26	-1.0	-56.48	255.93	-3.90	-60.38
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C(C2CCC2)OC=N1	REAL250004811975	0	30	-1.0	-62.03	282.29	-2.51	-64.54
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=CS1	REAL250004811976	0	23	-1.0	-61.25	242.09	-2.24	-63.49
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811977	0	33	-1.0	-57.58	284.04	0.47	-57.11
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N(C)N=C1	REAL250004811978	0	33	-1.0	-55.02	297.65	0.33	-54.69
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CSC2=NC=CN12	REAL250004811979	0	24	-1.0	-52.65	254.67	-0.08	-52.73
CSC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)C	REAL250004811980	0	30	-1.0	-56.32	274.93	-0.07	-56.39
NC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004811981	0	26	-1.0	-53.79	266.99	-6.78	-60.57
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC(C)=N1	REAL250004811982	0	29	-1.0	-55.54	277.72	-0.41	-55.95
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=C(F)C=C1	REAL250004811983	0	30	-1.0	-53.47	285.05	1.33	-52.14
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCC2=NC=NN21	REAL250004811984	0	30	-1.0	-60.77	276.81	0.33	-60.44
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004811985	0	30	-1.0	-57.12	262.44	0.02	-57.10
COCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCO1	REAL250004811986	0	32	-1.0	-61.28	289.98	-2.75	-64.03
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)C1=NNC=N1)CC2	REAL250004811987	0	37	-1.0	-58.78	296.52	1.30	-57.48
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811988	0	28	-1.0	-64.30	266.46	-0.61	-64.91
C#CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004811989	0	29	-1.0	-57.32	271.31	0.59	-56.73
CN1C=CC(C(C)(C)C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004811990	0	33	-1.0	-59.76	301.34	-0.42	-60.18
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC(C#N)C1	REAL250004811991	0	28	-1.0	-51.36	268.11	-0.06	-51.42
O=C(C=CC1=CC=C(F)N=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811992	0	27	-1.0	-55.34	272.94	-0.57	-55.91
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(N2C=CN=N2)CC1	REAL250004811993	0	27	-1.0	-52.01	264.34	-1.67	-53.68
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CCC(CC1)CC2	REAL250004811994	0	34	-1.0	-58.14	284.31	1.09	-57.05
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC2=NC=NN2C=C1	REAL250004811995	0	26	-1.0	-53.71	261.37	0.56	-53.15
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004811996	0	32	-1.0	-56.62	271.60	-1.24	-57.86
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811997	0	33	-1.0	-55.69	289.90	-0.62	-56.31
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004811998	0	27	-1.0	-55.75	261.98	-1.74	-57.49
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=NN1CCF	REAL250004811999	0	27	-1.0	-51.75	266.67	-0.71	-52.46
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=CS1	REAL250004812000	0	26	-1.0	-61.78	263.58	-1.48	-63.26
O=C([N-]S(=O)(=O)C1=NN=C[N-]1)C1=CN=C2SC=CN12	REAL250004812001	0	23	-2.0	-111.16	251.88	-0.31	-111.47
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCO1	REAL250004812002	0	26	-1.0	-56.45	246.36	-1.57	-58.02
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004812003	0	30	-1.0	-65.71	286.00	-0.58	-66.29
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812004	0	33	-1.0	-54.53	298.22	0.55	-53.98
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812005	0	26	-1.0	-49.68	256.35	-0.57	-50.25
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812006	0	28	-1.0	-59.44	264.36	0.97	-58.47
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(CC(F)F)CCC1	REAL250004812007	0	30	-1.0	-60.92	278.65	0.29	-60.63
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004812008	0	28	-1.0	-50.43	266.37	0.47	-49.96
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC2=C(CCCC2)O1	REAL250004812009	0	31	-1.0	-60.47	285.28	0.73	-59.74
O=C(CN1CCNC(=O)C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812010	0	30	-1.0	-61.43	274.00	-5.84	-67.27
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812011	0	28	-1.0	-55.13	264.57	-3.75	-58.88
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC12CCC2	REAL250004812012	0	29	-1.0	-54.07	279.33	0.72	-53.35
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(C1)CCOC2	REAL250004812013	0	32	-1.0	-55.39	283.63	-1.13	-56.52
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C2CCCC2=N1	REAL250004812014	0	30	-1.0	-64.27	280.69	0.11	-64.16
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=COC2=C1CCCC2	REAL250004812015	0	31	-1.0	-60.82	283.82	0.75	-60.07
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812016	0	36	-1.0	-56.22	301.86	1.29	-54.93
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812017	0	22	-1.0	-55.34	232.03	-3.08	-58.42
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)C3=NNC=N3)C[C@@H]21	REAL250004812018	0	34	-1.0	-57.21	290.22	1.34	-55.87
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004812019	0	30	-1.0	-62.86	284.98	0.28	-62.58
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812020	0	30	-1.0	-54.26	275.38	0.53	-53.73
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812021	0	27	-1.0	-61.80	261.97	-1.08	-62.88
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812022	0	29	-1.0	-56.55	280.23	-0.50	-57.05
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004812023	0	32	-1.0	-56.35	301.69	-2.32	-58.67
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN(C2COC2)N=N1	REAL250004812024	0	28	-1.0	-61.42	275.31	-4.54	-65.96
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NN(CCF)C=C1	REAL250004812025	0	27	-1.0	-63.25	271.10	-1.20	-64.45
O=C(CCC1=CC=C(F)N=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812026	0	29	-1.0	-53.19	284.38	-0.29	-53.48
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC(=O)C1	REAL250004812027	0	29	-1.0	-60.31	266.40	-0.72	-61.03
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)S1	REAL250004812028	0	26	-1.0	-55.16	268.42	-1.29	-56.45
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812029	0	35	-1.0	-54.62	293.75	1.07	-53.55
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C(F)(F)C12CC2	REAL250004812030	0	25	-1.0	-55.44	257.67	0.16	-55.28
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812031	0	29	-1.0	-50.80	285.97	-3.64	-54.44
COCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)OC=C1	REAL250004812032	0	28	-1.0	-57.42	274.00	-2.14	-59.56
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2C=CCC(C2)C1	REAL250004812033	0	35	-1.0	-55.28	268.74	2.78	-52.50
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004812034	0	27	-1.0	-55.98	263.88	-2.38	-58.36
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812035	0	26	-1.0	-55.84	252.85	-4.82	-60.66
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004812036	0	30	-1.0	-57.14	284.42	-1.18	-58.32
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)=[NH+]1	REAL250004812036	1	30	-1.0	-97.19	284.47	-0.96	-98.15
O=C(COC1CCCOC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812037	0	32	-1.0	-56.09	289.27	-1.61	-57.70
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)=NN1C	REAL250004812038	0	33	-1.0	-59.70	305.42	-0.30	-60.00
CN1N=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1F	REAL250004812039	0	24	-1.0	-57.48	249.67	-2.25	-59.73
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1(F)F	REAL250004812040	0	27	-1.0	-54.16	258.76	-0.16	-54.32
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@]12CCC[C@H]1CC(=O)C2	REAL250004812041	0	33	-1.0	-62.35	288.06	0.31	-62.04
O=C([N-]S(=O)(=O)C1=NNC=N1)C(F)CC1CC1	REAL250004812042	0	27	-1.0	-52.88	261.26	0.11	-52.77
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NC=C(Cl)C=N1	REAL250004812043	0	22	-1.0	-58.32	247.60	-2.06	-60.38
O=C([N-]S(=O)(=O)C1=NNC=N1)C1COC(=O)N1	REAL250004812044	0	23	-1.0	-53.32	234.13	-5.65	-58.97
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1COC(=O)N1	REAL250004812045	0	23	-1.0	-53.24	234.09	-5.65	-58.89
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=NN1CC	REAL250004812046	0	33	-1.0	-59.41	298.23	-0.24	-59.65
CCC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC1	REAL250004812047	0	33	-1.0	-54.97	290.24	1.26	-53.71
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812048	0	28	-1.0	-57.49	263.06	0.65	-56.84
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(CC(=O)N2)C1	REAL250004812049	0	29	-1.0	-54.28	274.05	-4.06	-58.34
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC2=NN=NN2C1	REAL250004812050	0	29	-1.0	-49.56	271.78	-2.22	-51.78
O=C(CCOC1CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812051	0	28	-1.0	-52.26	267.60	-1.42	-53.68
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812052	0	28	-1.0	-55.97	272.16	-3.11	-59.08
O=C(CN1N=NN=C1C1CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812053	0	29	-1.0	-56.60	283.49	-1.36	-57.96
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812054	0	26	-1.0	-56.56	264.01	-0.45	-57.01
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812055	0	26	-1.0	-53.01	259.75	-4.07	-57.08
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CON=C1C1CCC1	REAL250004812056	0	30	-1.0	-53.87	283.39	0.16	-53.71
O=C([N-]S(=O)(=O)C1=NNC=N1)C(F)CC1CCCC1	REAL250004812057	0	33	-1.0	-53.30	293.59	1.17	-52.13
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(C1)CCCO2	REAL250004812058	0	32	-1.0	-63.85	282.11	0.09	-63.76
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1CCC2=CC=CC=C21	REAL250004812059	0	31	-1.0	-58.18	281.51	2.03	-56.15
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC2(CCC2)CC1	REAL250004812060	0	37	-1.0	-55.82	307.71	1.95	-53.87
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC(F)C1	REAL250004812061	0	27	-1.0	-62.18	251.64	-0.31	-62.49
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812062	0	33	-1.0	-57.44	284.34	0.77	-56.67
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(C)=CO1	REAL250004812063	0	30	-1.0	-61.09	287.10	0.25	-60.84
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CCCC1CCC2	REAL250004812064	0	34	-1.0	-58.87	285.90	1.17	-57.70
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC(C)=N1	REAL250004812065	0	30	-1.0	-55.36	288.30	-2.53	-57.89
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812066	0	36	-1.0	-52.79	302.79	-0.80	-53.59
CCSC(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812067	0	27	-1.0	-56.47	264.78	-0.35	-56.82
O=C(CC1COCCO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812068	0	29	-1.0	-58.49	266.70	-2.26	-60.75
CC(C)(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)(F)F	REAL250004812069	0	32	-1.0	-52.36	278.65	0.21	-52.15
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812070	0	33	-1.0	-56.28	285.94	0.78	-55.50
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C(F)F	REAL250004812071	0	26	-1.0	-52.33	251.18	-0.65	-52.98
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C(C)C=N1	REAL250004812072	0	29	-1.0	-54.65	272.31	-0.36	-55.01
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCC2=CC=NN21	REAL250004812073	0	31	-1.0	-62.09	282.00	-0.36	-62.45
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN=C2CCCC2=C1	REAL250004812074	0	30	-1.0	-57.92	279.86	0.23	-57.69
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812075	0	34	-1.0	-60.28	291.90	-0.29	-60.57
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)N1C	REAL250004812076	0	32	-1.0	-59.33	298.52	0.38	-58.95
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(C)=N1	REAL250004812077	0	31	-1.0	-51.40	289.03	-0.62	-52.02
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NC(C)=N1	REAL250004812078	0	28	-1.0	-57.60	273.69	-1.39	-58.99
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=NS1	REAL250004812079	0	23	-1.0	-51.82	242.48	-1.44	-53.26
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812080	0	26	-1.0	-57.95	263.88	-2.11	-60.06
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN=C(F)C(F)=C1	REAL250004812081	0	23	-1.0	-46.48	247.03	-1.65	-48.13
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812082	0	27	-1.0	-56.33	269.14	-1.59	-57.92
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812083	0	30	-1.0	-64.03	288.51	-0.31	-64.34
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1CCC2=CC=CC=C21	REAL250004812084	0	31	-1.0	-58.07	281.29	2.07	-56.00
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004812085	0	25	-1.0	-72.86	263.92	-1.60	-74.46
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C2CCOC2=C1	REAL250004812086	0	29	-1.0	-61.09	275.17	-0.00	-61.09
O=C(CC1C[C@@H]2COC[C@H]12)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812087	0	32	-1.0	-57.33	283.21	-0.90	-58.23
O=C(CN1N=NC(C2CC2)=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812088	0	29	-1.0	-57.21	285.46	-1.71	-58.92
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004812089	0	26	-1.0	-68.21	259.51	-0.73	-68.94
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812090	0	25	-1.0	-54.11	259.44	-1.11	-55.22
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812091	0	29	-1.0	-53.06	268.37	-0.16	-53.22
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812092	0	24	-1.0	-52.42	253.04	-0.38	-52.80
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812093	0	33	-1.0	-55.41	288.33	1.11	-54.30
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812094	0	33	-1.0	-54.30	292.93	1.39	-52.91
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812095	0	33	0.0	-60.91	282.83	0.08	-60.83
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812095	1	33	0.0	-60.92	282.82	0.08	-60.84
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812096	0	30	-1.0	-51.29	280.42	0.82	-50.47
CC(CN1C=C[NH+]=C1)C(=O)[N-]S(=O)(=O)C1=N[N-]C=N1	REAL250004812096	1	30	-1.0	-101.27	280.42	1.15	-100.12
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN=C2OC=CC2=C1	REAL250004812097	0	26	-1.0	-56.69	261.66	-2.56	-59.25
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812098	0	33	-1.0	-52.83	284.06	0.75	-52.08
CCC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)OC	REAL250004812099	0	30	-1.0	-55.64	270.30	-0.96	-56.60
CCC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCC1	REAL250004812100	0	36	-1.0	-55.01	301.60	1.63	-53.38
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812101	0	30	-1.0	-56.76	284.37	0.00	-56.76
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812102	0	30	-1.0	-55.62	284.51	0.03	-55.59
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812103	0	28	-1.0	-56.50	273.43	0.83	-55.67
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2CCC(C2)C1	REAL250004812104	0	34	-1.0	-51.92	263.79	1.19	-50.73
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812105	0	29	-1.0	-49.99	267.26	-0.77	-50.76
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812106	0	30	-1.0	-56.79	274.07	0.53	-56.26
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)OC=N1	REAL250004812107	0	29	-1.0	-56.82	277.42	-3.12	-59.94
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004812108	0	29	-1.0	-62.75	272.83	-0.47	-63.22
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004812109	0	30	-1.0	-59.31	280.64	-1.54	-60.85
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C2C=CNC2=CN=C1	REAL250004812110	0	27	-1.0	-65.46	263.12	-1.63	-67.09
CC12CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)(C1)CO2	REAL250004812111	0	29	-1.0	-54.08	267.70	-1.82	-55.90
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CC(CO1)CCC2	REAL250004812112	0	32	-1.0	-59.73	273.95	-1.11	-60.84
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CC(C1)CO2	REAL250004812113	0	26	-1.0	-59.05	245.84	-2.30	-61.35
N#CC1CCCC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812114	0	34	-1.0	-65.30	297.98	1.03	-64.27
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1CC=CCC1	REAL250004812115	0	28	-1.0	-55.08	255.70	0.20	-54.88
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812116	0	26	-1.0	-54.89	252.34	-1.09	-55.98
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC2=CN=NN21	REAL250004812117	0	26	-1.0	-67.24	259.42	-1.20	-68.44
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004812118	0	32	-1.0	-57.94	286.17	1.80	-56.14
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C(F)F)CCCO1	REAL250004812119	0	28	-1.0	-53.07	268.44	-1.88	-54.95
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(N2C=NC=N2)CC1	REAL250004812120	0	27	-1.0	-49.86	263.13	1.03	-48.83
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812121	0	30	-1.0	-60.51	286.66	0.27	-60.24
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812122	0	27	-1.0	-58.02	267.91	0.43	-57.59
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812123	0	33	-1.0	-56.05	290.24	1.01	-55.04
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NNC1=O	REAL250004812124	0	26	-1.0	-51.08	259.85	-3.81	-54.89
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C2C=CC=CN2N=N1	REAL250004812125	0	26	-1.0	-68.96	261.28	-1.63	-70.59
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812126	0	25	-1.0	-53.63	251.35	-1.25	-54.88
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812127	0	27	-1.0	-48.30	259.17	-0.85	-49.15
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812128	0	28	-1.0	-57.55	271.65	1.25	-56.30
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1C	REAL250004812129	0	30	-1.0	-54.84	280.70	0.04	-54.80
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CSC2=CN=CN21	REAL250004812130	0	24	-1.0	-51.70	254.60	0.46	-51.24
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812131	0	27	-1.0	-49.28	271.54	-0.69	-49.97
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004812132	0	32	-1.0	-57.02	300.19	-2.28	-59.30
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC2=CC=CC=C2C1	REAL250004812133	0	29	-1.0	-58.08	278.62	1.82	-56.26
CC12CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)(C1)OC2	REAL250004812134	0	29	-1.0	-58.71	267.88	-1.82	-60.53
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2CC2)CCCO1	REAL250004812135	0	32	-1.0	-57.89	284.58	-0.19	-58.08
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812136	0	27	-1.0	-55.65	254.69	-0.31	-55.96
CCSCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812137	0	24	-1.0	-55.36	246.23	-0.92	-56.28
CN1C=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1=O	REAL250004812138	0	26	-1.0	-72.11	257.50	-1.02	-73.13
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812139	0	36	-1.0	-54.70	309.96	1.96	-52.74
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004812140	0	28	-1.0	-58.66	259.10	-0.85	-59.51
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN=C2N=CC=CN12	REAL250004812141	0	26	-1.0	-60.60	259.45	1.30	-59.30
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C2	REAL250004812142	0	32	-1.0	-53.91	283.70	-0.83	-54.74
O=C([N-]S(=O)(=O)C1=NNC=N1)C12COC(C=CC1)C2	REAL250004812143	0	30	-1.0	-54.50	268.76	-1.39	-55.89
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C(C2CCC2)ON=C1	REAL250004812144	0	30	-1.0	-52.89	282.82	0.44	-52.45
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004812145	0	26	-1.0	-59.84	266.59	1.34	-58.50
C[C@@H](C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=C(F)C=C1	REAL250004812146	0	30	-1.0	-53.40	285.03	1.33	-52.07
O=C([N-]S(=O)(=O)C1=NNC=N1)C12COC(C1)CCC2	REAL250004812147	0	32	-1.0	-54.92	273.55	-1.29	-56.21
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CCC(CO1)C2	REAL250004812148	0	29	-1.0	-60.05	262.02	-1.75	-61.80
CC12CCC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)(CO1)C2	REAL250004812149	0	32	-1.0	-55.05	283.40	-1.21	-56.26
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(CC2F)C1	REAL250004812150	0	28	-1.0	-55.60	267.16	0.50	-55.10
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812151	0	28	-1.0	-53.17	267.60	-0.04	-53.21
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004812153	0	33	-1.0	-56.60	300.04	1.93	-54.67
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004812154	0	30	-1.0	-53.31	282.70	-2.43	-55.74
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812155	0	31	-1.0	-55.18	273.57	0.95	-54.23
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC2C=CC1C2	REAL250004812156	0	30	-1.0	-53.57	276.89	0.55	-53.02
COCCOCC=CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812157	0	32	-1.0	-59.82	304.13	-2.37	-62.19
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004812158	0	31	-1.0	-55.32	276.30	0.81	-54.51
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)C	REAL250004812159	0	35	-1.0	-54.85	290.07	0.77	-54.08
CC1=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)SC=C1	REAL250004812160	0	27	-1.0	-55.23	271.10	0.43	-54.80
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812161	0	28	-1.0	-56.01	255.48	0.46	-55.55
CCC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)N1C=NC=N1	REAL250004812162	0	29	-1.0	-49.79	273.62	0.58	-49.21
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C(C)=C1C	REAL250004812163	0	33	-1.0	-60.39	303.25	-0.22	-60.61
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCOC1	REAL250004812164	0	30	-1.0	-56.83	278.46	-0.77	-57.60
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812165	0	29	-1.0	-57.88	271.87	-1.38	-59.26
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812166	0	28	-1.0	-56.88	271.56	0.57	-56.31
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN2N=CC=C2C=C1	REAL250004812167	0	27	-1.0	-56.33	266.48	-0.07	-56.40
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCC2=NN=CN21	REAL250004812168	0	30	-1.0	-54.89	273.70	1.01	-53.88
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812169	0	31	-1.0	-55.44	284.06	-1.28	-56.72
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812170	0	28	-1.0	-54.97	257.75	0.28	-54.69
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=NC2=C1CCC2	REAL250004812171	0	30	-1.0	-57.02	277.18	0.21	-56.81
COC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CN=C1	REAL250004812172	0	30	-1.0	-59.00	288.95	-0.89	-59.89
O=C(CCC1=CC=CC(=O)N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812173	0	30	-1.0	-56.07	287.76	-1.67	-57.74
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCOC(=O)CC1	REAL250004812174	0	30	-1.0	-56.84	272.12	-0.51	-57.35
O=C(CCCCCF)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812175	0	29	-1.0	-55.21	272.79	0.23	-54.98
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1C	REAL250004812176	0	29	-1.0	-61.05	277.11	-2.28	-63.33
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC(=O)CO1	REAL250004812177	0	24	-1.0	-53.89	240.80	-2.59	-56.48
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CN(C)C1=O	REAL250004812178	0	30	-1.0	-53.64	285.15	-0.39	-54.03
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812179	0	25	-1.0	-56.17	251.67	-2.86	-59.03
O=C(CC1CC(C(F)F)C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812180	0	30	-1.0	-54.62	283.45	0.72	-53.90
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812181	0	26	-1.0	-55.74	256.10	-2.94	-58.68
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@]12C[C@H]1[C@H](F)C2	REAL250004812182	0	25	-1.0	-59.13	247.27	-0.18	-59.31
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NC=C(F)C=N1	REAL250004812183	0	22	-1.0	-57.98	237.24	-2.48	-60.46
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=NN1CC1CC1	REAL250004812184	0	31	-1.0	-53.62	285.05	0.79	-52.83
CC1(C)COCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812185	0	34	-1.0	-56.24	285.63	-1.07	-57.31
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC2=NN=CN21	REAL250004812186	0	26	-1.0	-55.19	256.69	1.44	-53.75
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC(F)(F)CO1	REAL250004812187	0	28	-1.0	-56.57	268.08	-0.69	-57.26
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)N=N1	REAL250004812188	0	25	-1.0	-56.42	254.02	-3.21	-59.63
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C2C=COC2=C1	REAL250004812189	0	27	-1.0	-60.01	266.52	0.50	-59.51
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004812190	0	30	-1.0	-73.99	281.42	-1.46	-75.45
CCN1N=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1C	REAL250004812191	0	30	-1.0	-66.49	285.16	-0.83	-67.32
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812192	0	31	-1.0	-55.19	275.48	1.16	-54.03
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812193	0	31	-1.0	-59.81	285.86	1.72	-58.09
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CCCOC1	REAL250004812194	0	26	-1.0	-56.44	246.40	-2.04	-58.48
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN2N=NC=C2C=C1	REAL250004812195	0	26	-1.0	-54.41	261.18	-1.36	-55.77
O=C(CCNC1=CN=CN=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812196	0	30	-1.0	-53.43	286.63	-2.27	-55.70
O=C(CC1CC2(CCC2)C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812197	0	34	-1.0	-55.46	298.49	1.68	-53.78
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC2=CC=NN2C1	REAL250004812198	0	31	-1.0	-54.47	283.18	-0.69	-55.16
CN1C=C(OCC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004812199	0	28	-1.0	-58.53	275.43	-1.56	-60.09
C=CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004812200	0	28	-1.0	-58.05	256.82	0.34	-57.71
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CCC(C1)OC2	REAL250004812201	0	29	-1.0	-54.95	261.60	-1.83	-56.78
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812202	0	36	-1.0	-57.37	300.50	1.35	-56.02
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=NNC=N3)C[C@H]12	REAL250004812203	0	28	-1.0	-57.73	260.33	0.34	-57.39
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812204	0	27	-1.0	-55.33	266.69	-0.49	-55.82
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC(=O)CC12CCC2	REAL250004812205	0	33	-1.0	-62.29	291.99	0.39	-61.90
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2=CC=CN=C2C1	REAL250004812206	0	30	-1.0	-56.22	278.91	0.03	-56.19
O=C([N-]S(=O)(=O)C1=NNC=N1)C1COC(=O)O1	REAL250004812207	0	22	-1.0	-54.46	230.31	-1.80	-56.26
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCOC1	REAL250004812208	0	31	-1.0	-55.60	274.07	-1.66	-57.26
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004812209	0	28	-1.0	-57.10	250.90	0.22	-56.88
O=C([N-]S(=O)(=O)C1=NNC=N1)C1COC2COCC21	REAL250004812210	0	30	-1.0	-59.02	266.63	-3.39	-62.41
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004812211	0	26	-1.0	-62.53	256.67	-1.08	-63.61
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812212	0	31	-1.0	-60.19	272.16	-0.80	-60.99
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NN1C	REAL250004812213	0	27	-1.0	-66.14	262.53	-1.72	-67.86
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C2	REAL250004812214	0	32	-1.0	-55.37	290.84	1.43	-53.94
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC2C1C2(F)F	REAL250004812215	0	28	-1.0	-54.25	266.97	0.47	-53.78
O=C(CC12CCC(CC1)C2)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812216	0	34	-1.0	-56.17	285.26	1.32	-54.85
CCCOCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812217	0	33	-1.0	-55.45	300.23	-0.64	-56.09
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN2C=NN=C2C=N1	REAL250004812218	0	25	-1.0	-54.65	256.11	-0.48	-55.13
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812219	0	38	-1.0	-54.29	306.63	1.27	-53.02
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NNC=N3)C[C@@H]12	REAL250004812220	0	29	-1.0	-61.29	274.09	-1.28	-62.57
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CO1	REAL250004812221	0	34	-1.0	-53.99	289.65	-0.93	-54.92
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1C(F)(F)F	REAL250004812222	0	27	-1.0	-51.51	264.50	0.07	-51.44
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCCC12CCC2	REAL250004812223	0	37	-1.0	-57.88	299.82	1.96	-55.92
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CCCC1C2(F)F	REAL250004812224	0	28	-1.0	-56.74	268.63	0.43	-56.31
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C(C2CC2)C=CO1	REAL250004812225	0	28	-1.0	-61.69	269.45	0.20	-61.49
CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCO1	REAL250004812226	0	31	-1.0	-55.97	268.95	-0.49	-56.46
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004812227	0	30	-1.0	-61.44	287.37	-2.27	-63.71
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C2C3CC1C(=O)C32	REAL250004812228	0	28	-1.0	-65.54	263.26	-0.16	-65.70
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CN2N=NC=C12	REAL250004812229	0	26	-1.0	-58.08	259.31	-1.13	-59.21
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812230	0	31	-1.0	-55.24	281.98	1.21	-54.03
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004812231	0	30	-1.0	-56.82	283.92	-1.16	-57.98
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812232	0	35	-1.0	-55.15	297.25	0.98	-54.17
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CCC(F)(CC1)C2	REAL250004812233	0	31	-1.0	-54.78	276.91	0.60	-54.18
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812234	0	34	-1.0	-57.42	300.12	1.58	-55.84
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCC12CCC2	REAL250004812235	0	34	-1.0	-58.59	289.04	1.25	-57.34
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1CC1(F)F	REAL250004812236	0	21	-1.0	-54.38	223.72	-1.26	-55.64
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)CN12	REAL250004812237	0	30	-1.0	-52.56	280.55	0.17	-52.39
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1CC1(F)F	REAL250004812238	0	21	-1.0	-54.38	223.71	-1.26	-55.64
CC12CC(CC(=O)[N-]S(=O)(=O)C3=NNC=N3)(C1)CO2	REAL250004812239	0	32	-1.0	-56.86	284.30	-1.04	-57.90
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CN=C2C=CC=CN12	REAL250004812240	0	27	-1.0	-61.75	263.73	0.72	-61.03
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004812241	0	37	-1.0	-58.00	298.00	1.72	-56.28
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NNC=N3)C[C@@H]12	REAL250004812242	0	28	-1.0	-58.54	261.68	0.38	-58.16
O=C(CCC12CCC(CC1)C2)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812243	0	37	-1.0	-54.46	310.29	2.05	-52.41
O=C(CC12CC(C1)C(=O)NC2)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812244	0	32	-1.0	-55.19	284.75	-2.75	-57.94
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1C#N	REAL250004812245	0	27	-1.0	-50.80	274.51	-0.77	-51.57
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1CCC(=O)O1	REAL250004812246	0	24	-1.0	-60.12	240.08	-0.90	-61.02
O=C([N-]S(=O)(=O)C1=NNC=N1)C(F)C1CCC1	REAL250004812247	0	27	-1.0	-53.82	254.72	-0.18	-54.00
O=C([N-]S(=O)(=O)C1=NNC=N1)C(F)C1CCOC1	REAL250004812248	0	28	-1.0	-53.01	260.09	-2.14	-55.15
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004812249	0	34	-1.0	-59.58	296.08	0.36	-59.22
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(CCC2)CO1	REAL250004812250	0	32	-1.0	-59.17	284.46	0.11	-59.06
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(CC(F)C2)C1	REAL250004812251	0	31	-1.0	-54.87	283.94	1.00	-53.87
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC2=CN=NN2C=C1	REAL250004812252	0	26	-1.0	-52.06	260.76	-1.28	-53.34
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CC(C1)OC2	REAL250004812253	0	26	-1.0	-54.46	245.95	-2.44	-56.90
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C(CCF)C=C1	REAL250004812254	0	30	-1.0	-57.97	288.81	1.74	-56.23
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2=CSC=C2C1	REAL250004812255	0	28	-1.0	-53.68	274.19	0.76	-52.92
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004812256	0	26	-1.0	-59.00	259.99	-3.56	-62.56
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812257	0	27	-1.0	-54.70	265.69	0.09	-54.61
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812258	0	31	-1.0	-52.22	279.04	-3.21	-55.43
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812259	0	33	-1.0	-56.39	287.95	0.82	-55.57
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812260	0	28	-1.0	-55.31	252.31	-2.25	-57.56
CC1(C)CC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CO1	REAL250004812261	0	34	-1.0	-55.22	297.48	-0.68	-55.90
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCCC(=O)C1	REAL250004812262	0	32	-1.0	-55.31	278.17	-0.12	-55.43
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812263	0	29	-1.0	-52.98	279.36	-1.88	-54.86
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC2(CCC2)O1	REAL250004812264	0	32	-1.0	-59.98	286.11	0.34	-59.64
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004812265	0	36	-1.0	-55.31	294.88	1.36	-53.95
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C2CCC2=C1	REAL250004812266	0	28	-1.0	-60.86	266.87	1.51	-59.35
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@@H]1C(F)F	REAL250004812267	0	24	-1.0	-61.86	235.36	-0.53	-62.39
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NC2=NC=CN2C=C1	REAL250004812268	0	26	-1.0	-66.02	261.73	1.15	-64.87
CC1=NNC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1Cl	REAL250004812269	0	24	-1.0	-51.47	257.30	-2.45	-53.92
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC(=O)C1	REAL250004812270	0	24	-1.0	-48.35	250.56	-1.71	-50.06
CC12CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)(C1)CCO2	REAL250004812271	0	32	-1.0	-55.29	280.30	-1.12	-56.41
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812272	0	30	-1.0	-55.83	277.72	-0.17	-56.00
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812273	0	29	-1.0	-56.61	268.21	-0.50	-57.11
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC(C2CCC2)C1	REAL250004812274	0	34	-1.0	-57.19	296.72	1.70	-55.49
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCC2(CCC2)C1	REAL250004812275	0	37	-1.0	-56.55	307.73	1.95	-54.60
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CCCC1	REAL250004812276	0	31	-1.0	-56.08	271.98	0.67	-55.41
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC2=C1COC2	REAL250004812277	0	29	-1.0	-59.50	272.80	-0.56	-60.06
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCS1	REAL250004812278	0	31	-1.0	-53.71	275.67	0.88	-52.83
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2CCC2)CC1	REAL250004812279	0	31	-1.0	-58.31	274.35	1.02	-57.29
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2=CC=NC=C2)CC1	REAL250004812280	0	30	-1.0	-56.13	278.02	0.79	-55.34
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812281	0	29	-1.0	-53.93	267.24	-0.15	-54.08
COC1CC(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812282	0	34	-1.0	-56.34	304.90	-0.44	-56.78
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NO1	REAL250004812283	0	29	-1.0	-60.32	276.84	-0.48	-60.80
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(F)CC2(CCC2)C1	REAL250004812284	0	31	-1.0	-54.71	283.73	0.94	-53.77
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NNC=C1C1CCC1	REAL250004812285	0	31	-1.0	-54.82	285.05	-0.89	-55.71
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C(C2CCC2)C=NN1	REAL250004812285	1	31	-1.0	-54.82	285.05	-0.89	-55.71
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@]12COC[C@H]1C2(F)F	REAL250004812286	0	26	-1.0	-54.56	259.47	-2.15	-56.71
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812287	0	23	-1.0	-59.46	236.68	-0.38	-59.84
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812288	0	31	-1.0	-58.01	280.99	-3.74	-61.75
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CS1	REAL250004812289	0	27	-1.0	-57.83	268.90	0.55	-57.28
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812290	0	33	0.0	-63.36	286.84	0.21	-63.15
CCCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=N1	REAL250004812291	0	32	-1.0	-59.59	303.27	-1.26	-60.85
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NN1C	REAL250004812292	0	33	-1.0	-65.35	306.06	-0.19	-65.54
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004812293	0	33	-1.0	-53.64	303.15	0.41	-53.23
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NO1	REAL250004812294	0	32	-1.0	-59.27	299.58	0.22	-59.05
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812295	0	30	-1.0	-60.37	287.42	0.32	-60.05
O=C([N-]S(=O)(=O)C1=NNC=N1)C(F)C1CCOCC1	REAL250004812296	0	31	-1.0	-52.86	276.67	-1.37	-54.23
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812297	0	29	-1.0	-55.94	265.86	-0.40	-56.34
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC2CC2C1	REAL250004812298	0	29	-1.0	-52.19	269.03	0.15	-52.04
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812299	0	31	-1.0	-52.24	279.91	-3.42	-55.66
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004812300	0	29	-1.0	-56.27	269.63	-3.14	-59.41
CC1CC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C(C)O1	REAL250004812301	0	34	-1.0	-53.19	292.58	-0.84	-54.03
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=COC(Cl)=C1	REAL250004812302	0	21	-1.0	-53.19	239.14	-1.34	-54.53
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)SC(F)=C1	REAL250004812303	0	24	-1.0	-52.07	253.84	-0.12	-52.19
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)[C@@H]1C(F)F	REAL250004812304	0	30	-1.0	-59.33	272.26	0.65	-58.68
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC(C2CC2)=CC=N1	REAL250004812305	0	30	-1.0	-62.34	284.64	0.35	-61.99
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(C)=N1	REAL250004812306	0	29	-1.0	-50.08	277.82	-4.50	-54.58
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812307	0	32	-1.0	-53.87	294.48	0.25	-53.62
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C2C3CC1CC32	REAL250004812308	0	29	-1.0	-58.26	259.27	0.70	-57.56
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC(N2C=CN=C2)C1	REAL250004812309	0	31	-1.0	-104.60	283.92	1.26	-103.34
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1CC(N2C=C[NH+]=C2)C1	REAL250004812309	1	31	-1.0	-104.60	283.92	1.26	-103.34
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCN2C=NN=C12	REAL250004812310	0	30	-1.0	-67.97	276.22	0.86	-67.11
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812311	0	28	-1.0	-56.34	263.70	0.47	-55.87
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CN1C	REAL250004812312	0	28	-1.0	-65.49	267.69	0.13	-65.36
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(F)=C1	REAL250004812313	0	30	-1.0	-61.95	286.77	1.68	-60.27
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004812314	0	33	0.0	-71.39	304.18	0.42	-70.97
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812315	0	36	0.0	-58.46	300.48	0.74	-57.72
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004812315	1	36	0.0	-58.46	300.48	0.74	-57.72
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004812316	0	31	-1.0	-57.27	289.63	2.10	-55.17
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004812317	0	23	-1.0	-56.11	238.46	-4.51	-60.62
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004812318	0	30	-1.0	-55.09	281.48	1.75	-53.34
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=N1	REAL250004812319	0	31	-1.0	-48.54	293.99	-1.24	-49.78
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=N1	REAL250004812320	0	31	-1.0	-45.69	284.46	-0.74	-46.43
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=N1	REAL250004812321	0	36	-1.0	-43.90	312.16	-0.16	-44.06
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=N1	REAL250004812322	0	31	-1.0	-48.62	294.31	-1.24	-49.86
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=N1	REAL250004812323	0	34	-1.0	-45.58	300.65	-0.24	-45.82
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=N1	REAL250004812324	0	37	-1.0	-45.46	318.29	0.36	-45.10
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004812325	0	34	-1.0	-46.64	308.52	-1.18	-47.82
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C=N1	REAL250004812326	0	34	-1.0	-46.32	303.33	-0.23	-46.55
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=N1	REAL250004812327	0	34	-1.0	-46.18	305.83	-0.07	-46.25
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CSC)C=N1	REAL250004812328	0	31	-1.0	-45.18	297.00	-1.10	-46.28
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC)C=N1	REAL250004812329	0	36	-1.0	-44.84	312.61	-0.23	-45.07
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=N1	REAL250004812330	0	36	-1.0	-45.11	314.37	-0.33	-45.44
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=N1	REAL250004812331	0	33	-1.0	-44.35	294.49	-0.86	-45.21
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004812332	0	36	-1.0	-44.17	316.94	0.02	-44.15
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004812333	0	33	-1.0	-44.05	295.44	-0.76	-44.81
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=N1	REAL250004812334	0	34	-1.0	-44.64	304.87	0.01	-44.63
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=N1	REAL250004812335	0	34	-1.0	-46.88	306.88	-1.45	-48.33
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=N1	REAL250004812336	0	34	-1.0	-46.88	306.88	-1.45	-48.33
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004812337	0	37	-1.0	-47.16	324.95	0.66	-46.50
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=N1	REAL250004812338	0	30	-1.0	-49.83	288.81	-4.72	-54.55
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004812339	0	34	-1.0	-43.76	308.25	-0.20	-43.96
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=N1	REAL250004812340	0	37	-1.0	-44.18	327.05	0.80	-43.38
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=N1	REAL250004812341	0	35	-1.0	-45.02	309.47	0.25	-44.77
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=N1	REAL250004812342	0	37	-1.0	-44.96	321.84	0.54	-44.42
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004812343	0	34	-1.0	-46.33	308.62	-0.16	-46.49
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC)CC2)C=N1	REAL250004812344	0	37	-1.0	-47.21	326.99	0.45	-46.76
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=N1	REAL250004812345	0	33	-1.0	-46.65	301.70	-1.66	-48.31
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=N1	REAL250004812346	0	37	-1.0	-44.56	324.43	0.60	-43.96
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=N1	REAL250004812347	0	37	-1.0	-46.48	319.18	0.30	-46.18
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004812348	0	37	-1.0	-44.11	329.75	0.58	-43.53
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=N1	REAL250004812349	0	35	-1.0	-48.10	311.98	0.36	-47.74
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=N1	REAL250004812350	0	35	-1.0	-47.91	313.11	0.47	-47.44
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004812351	0	34	-1.0	-47.40	304.37	-0.16	-47.56
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=N1	REAL250004812352	0	37	-1.0	-45.46	320.40	0.36	-45.10
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=N1	REAL250004812353	0	34	-1.0	-46.21	304.15	-0.07	-46.28
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=N1	REAL250004812354	0	37	-1.0	-45.68	321.04	0.47	-45.21
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=N1	REAL250004812355	0	37	-1.0	-45.69	321.06	0.47	-45.22
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004812356	0	35	-1.0	-45.68	322.72	0.54	-45.14
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=N1	REAL250004812357	0	37	-1.0	-44.49	324.86	0.51	-43.98
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004812358	0	34	-1.0	-46.22	305.82	-0.07	-46.29
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=N1	REAL250004812359	0	34	-1.0	-46.20	305.84	-0.07	-46.27
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC)C=N1	REAL250004812360	0	30	-1.0	-43.87	273.94	-1.53	-45.40
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004812361	0	37	-1.0	-47.64	325.35	0.53	-47.11
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC)C=N1	REAL250004812362	0	37	-1.0	-46.26	327.25	0.69	-45.57
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)CC)C=N1	REAL250004812363	0	37	-1.0	-46.13	324.95	0.55	-45.58
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004812364	0	37	-1.0	-44.84	323.13	0.07	-44.77
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2CC)C=N1	REAL250004812365	0	37	-1.0	-45.70	321.75	0.70	-45.00
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=N1	REAL250004812366	0	34	-1.0	-47.86	316.28	-0.24	-48.10
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=N1	REAL250004812367	0	37	-1.0	-44.79	326.25	0.69	-44.10
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=N1	REAL250004812368	0	35	-1.0	-46.66	316.89	0.73	-45.93
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=N1	REAL250004812369	0	31	-1.0	-44.25	291.11	-0.70	-44.95
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004812370	0	37	-1.0	-46.12	330.11	0.62	-45.50
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=N1	REAL250004812371	0	33	-1.0	-40.00	300.28	-0.75	-40.75
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=N1	REAL250004812372	0	32	-1.0	-41.00	305.42	-0.32	-41.32
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=N1	REAL250004812373	0	32	-1.0	-52.92	301.39	-0.45	-53.37
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004812374	0	37	-1.0	-43.85	329.60	0.45	-43.40
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)C=N1	REAL250004812375	0	35	-1.0	-47.92	318.83	0.79	-47.13
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC)C=N1	REAL250004812376	0	33	-1.0	-43.09	301.91	-0.72	-43.81
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=N1	REAL250004812377	0	31	-1.0	-49.66	290.66	-0.69	-50.35
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=N1	REAL250004812378	0	35	-1.0	-46.53	319.49	0.65	-45.88
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004812379	0	34	-1.0	-46.22	305.82	-0.07	-46.29
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)C=N1	REAL250004812380	0	34	-1.0	-46.85	306.87	-1.44	-48.29
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=N1	REAL250004812381	0	37	-1.0	-47.01	325.33	0.57	-46.44
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004812382	0	33	-1.0	-48.62	314.30	-0.65	-49.27
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004812383	0	33	-1.0	-47.57	307.32	0.42	-47.15
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=N1	REAL250004812384	0	32	-1.0	-44.13	298.40	-5.17	-49.30
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=C1	REAL250004812385	0	30	-1.0	-52.12	289.72	1.85	-50.27
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004812386	0	28	-1.0	-55.05	278.61	1.56	-53.49
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004812387	0	28	-1.0	-51.88	269.05	2.07	-49.81
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=C1	REAL250004812388	0	31	-1.0	-55.36	294.75	3.62	-51.74
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC(C)C)=C1	REAL250004812389	0	33	-1.0	-49.84	296.09	2.63	-47.21
CCCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812390	0	36	-1.0	-50.05	322.36	3.58	-46.47
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)=C1	REAL250004812391	0	31	-1.0	-53.92	296.24	2.35	-51.57
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)=C1	REAL250004812392	0	35	-1.0	-52.39	313.22	3.79	-48.60
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004812393	0	28	-1.0	-54.89	277.49	1.51	-53.38
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004812394	0	31	-1.0	-51.68	283.83	2.52	-49.16
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004812395	0	34	-1.0	-51.55	301.48	3.11	-48.44
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=C1	REAL250004812396	0	36	-1.0	-48.86	311.06	3.14	-45.72
CCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812397	0	31	-1.0	-52.46	292.44	1.60	-50.86
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812398	0	31	-1.0	-52.43	287.56	2.56	-49.87
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCC(C)C)=C1	REAL250004812399	0	36	-1.0	-50.29	318.42	3.32	-46.97
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)=C1	REAL250004812400	0	31	-1.0	-53.84	299.91	1.32	-52.52
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)=C1	REAL250004812401	0	35	-1.0	-51.19	311.14	3.65	-47.54
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)=C1	REAL250004812402	0	32	-1.0	-55.17	299.57	3.49	-51.68
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812403	0	31	-1.0	-52.19	299.37	2.25	-49.94
COCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812404	0	34	-1.0	-51.63	313.03	1.09	-50.54
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812405	0	34	-1.0	-53.21	312.66	2.29	-50.92
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812406	0	32	-1.0	-59.87	300.85	2.11	-57.76
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004812407	0	31	-1.0	-52.28	289.76	2.71	-49.57
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812408	0	36	-1.0	-49.94	312.38	3.82	-46.12
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=C(C)S2)O1	REAL250004812409	0	31	-1.0	-55.63	299.83	2.37	-53.26
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=C(C)S2)OC=C1	REAL250004812410	0	31	-1.0	-55.36	296.50	2.24	-53.12
CSCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812411	0	28	-1.0	-51.10	280.92	1.69	-49.41
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812412	0	33	-1.0	-50.80	296.53	2.56	-48.24
CSCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812413	0	31	-1.0	-48.08	302.60	2.49	-45.59
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004812414	0	33	-1.0	-51.14	298.29	2.45	-48.69
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004812415	0	30	-1.0	-50.25	278.41	1.92	-48.33
CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812416	0	33	-1.0	-50.14	300.86	2.80	-47.34
CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812417	0	30	-1.0	-49.89	279.36	2.02	-47.87
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004812418	0	31	-1.0	-50.59	288.80	2.80	-47.79
CC(=CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1)C1CC1	REAL250004812419	0	35	-1.0	-52.71	314.79	4.00	-48.71
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)=C1	REAL250004812420	0	35	-1.0	-54.24	313.30	3.87	-50.37
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812421	0	31	-1.0	-52.63	290.80	1.35	-51.28
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812422	0	31	-1.0	-52.63	290.80	1.35	-51.28
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)COC(C)C)=C1	REAL250004812423	0	34	-1.0	-52.79	312.71	2.34	-50.45
CCCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812424	0	34	-1.0	-52.38	313.94	2.40	-49.98
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812425	0	34	-1.0	-53.10	307.47	2.02	-51.08
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)=C1	REAL250004812426	0	31	-1.0	-48.99	294.43	1.80	-47.19
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812427	0	36	-1.0	-52.02	312.52	2.94	-49.08
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812428	0	34	-1.0	-52.14	310.68	1.88	-50.26
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812429	0	34	-1.0	-53.44	308.87	3.44	-50.00
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004812430	0	27	-1.0	-56.27	273.44	-1.91	-58.18
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812431	0	34	-1.0	-48.32	311.24	1.02	-47.30
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812432	0	32	-1.0	-52.70	305.34	2.18	-50.52
C=CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812433	0	31	-1.0	-49.77	292.17	2.58	-47.19
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004812434	0	34	-1.0	-50.16	310.98	3.59	-46.57
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)C(C)C)=C1	REAL250004812435	0	36	-1.0	-50.35	312.43	3.11	-47.24
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812436	0	34	-1.0	-54.03	304.31	1.78	-52.25
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812437	0	36	-1.0	-51.11	318.03	3.31	-47.80
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004812438	0	32	-1.0	-51.12	294.09	3.06	-48.06
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004812439	0	34	-1.0	-51.01	305.77	3.32	-47.69
CCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812440	0	31	-1.0	-52.57	292.54	2.62	-49.95
CCC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=C(C)S2)CC1	REAL250004812441	0	34	-1.0	-53.61	309.97	3.20	-50.41
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004812442	0	30	-1.0	-52.74	286.31	1.14	-51.60
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=C1	REAL250004812443	0	34	-1.0	-51.44	307.71	3.35	-48.09
CCOCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812444	0	34	-1.0	-48.18	313.39	1.29	-46.89
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=C1	REAL250004812445	0	34	-1.0	-52.75	302.36	3.05	-49.70
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812446	0	34	-1.0	-50.09	313.67	3.36	-46.73
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004812447	0	32	-1.0	-54.36	295.15	3.11	-51.25
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)=C1	REAL250004812448	0	32	-1.0	-60.33	303.92	3.13	-57.20
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004812449	0	32	-1.0	-54.23	297.04	3.26	-50.97
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812450	0	31	-1.0	-53.55	288.30	2.62	-50.93
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=C1	REAL250004812451	0	35	-1.0	-53.18	315.69	3.98	-49.20
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=C1	REAL250004812452	0	34	-1.0	-51.67	303.58	3.11	-48.56
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004812453	0	31	-1.0	-52.31	288.08	2.71	-49.60
CSC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812454	0	29	-1.0	-51.50	293.52	2.17	-49.33
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=C1	REAL250004812455	0	34	-1.0	-51.92	304.24	3.22	-48.70
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=C1	REAL250004812456	0	31	-1.0	-52.33	298.63	2.37	-49.96
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)=C1	REAL250004812457	0	35	-1.0	-54.04	312.16	3.81	-50.23
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=C1	REAL250004812458	0	34	-1.0	-51.88	304.23	3.22	-48.66
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=C1	REAL250004812459	0	32	-1.0	-47.82	294.36	0.35	-47.47
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004812460	0	35	-1.0	-50.08	328.14	4.10	-45.98
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C(C)O1	REAL250004815461	0	33	-1.0	-50.22	288.31	1.63	-48.59
CCCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815462	0	33	-1.0	-49.15	290.88	1.98	-47.17
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=C(C)O1	REAL250004815463	0	31	-1.0	-49.62	278.79	1.99	-47.63
CCCSCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815464	0	34	-1.0	-50.06	313.91	2.56	-47.50
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1)C1CC1	REAL250004815465	0	35	-1.0	-51.39	304.81	3.18	-48.21
CC1=CC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)=C(C)O1	REAL250004815466	0	35	-1.0	-52.92	303.31	3.04	-49.88
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815467	0	31	-1.0	-51.85	280.83	0.52	-51.33
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC(C)=NN2C)=C(C)O1	REAL250004815468	0	34	-1.0	-49.02	306.39	1.56	-47.46
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815469	0	37	-1.0	-52.46	323.76	2.32	-50.14
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815470	0	37	-1.0	-50.75	320.55	3.29	-47.46
CC1=CC(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)=C(C)O1	REAL250004815471	0	30	-1.0	-64.29	289.41	-2.52	-66.81
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815472	0	31	-1.0	-51.85	280.83	0.52	-51.33
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)=C(C)O1	REAL250004815473	0	37	-1.0	-48.96	315.75	3.27	-45.69
CC1=CC(S(=O)(=O)[N-]C(=O)COC(C)C)=C(C)O1	REAL250004815474	0	34	-1.0	-51.91	302.73	1.52	-50.39
C=CCCOCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815475	0	35	-1.0	-51.15	316.77	2.15	-49.00
CC1=CC(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)=C(C)O1	REAL250004815476	0	32	-1.0	-47.28	288.39	-1.97	-49.25
CCCOCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815477	0	34	-1.0	-51.45	303.95	1.58	-49.87
COCCCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815478	0	37	-1.0	-48.72	324.55	1.05	-47.67
CCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815479	0	34	-1.0	-50.97	301.97	1.37	-49.60
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)=C(C)O1	REAL250004815480	0	31	-1.0	-48.22	284.45	0.98	-47.24
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)=C(C)O1	REAL250004815481	0	34	-1.0	-53.00	310.71	1.21	-51.79
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815482	0	36	-1.0	-51.02	302.54	2.12	-48.90
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCCCCC2)=C(C)O1	REAL250004815483	0	40	-1.0	-50.72	321.17	3.46	-47.26
COC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815484	0	34	-1.0	-51.35	300.69	1.07	-50.28
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815485	0	39	-1.0	-48.94	325.84	3.23	-45.71
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCCOC2)=C(C)O1	REAL250004815486	0	35	-1.0	-48.31	301.03	0.59	-47.72
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CSC=N2)=C(C)O1	REAL250004815487	0	27	-1.0	-55.87	271.22	-0.37	-56.24
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815488	0	34	-1.0	-52.29	298.89	2.63	-49.66
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)=C(C)O1	REAL250004815489	0	30	-1.0	-54.32	280.76	-1.94	-56.26
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)=C(C)O1	REAL250004815490	0	37	-1.0	-51.88	310.27	2.83	-49.05
CC1=CC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C(C)O1	REAL250004815491	0	27	-1.0	-54.51	262.77	-2.76	-57.27
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)=C(C)O1	REAL250004815492	0	38	-1.0	-50.49	323.78	3.64	-46.85
COCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815493	0	34	-1.0	-47.34	301.26	0.20	-47.14
C=CCOCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815494	0	32	-1.0	-51.79	295.36	1.36	-50.43
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C)=C(C)O1	REAL250004815495	0	34	-1.0	-53.81	308.05	1.12	-52.69
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)C=N1	REAL250004815496	0	34	-1.0	-52.71	311.41	1.39	-51.32
CCCCOCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815497	0	37	-1.0	-51.36	325.45	2.36	-49.00
CSCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815498	0	34	-1.0	-47.38	311.03	2.23	-45.15
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815499	0	31	-1.0	-48.79	282.19	1.76	-47.03
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)=C(C)O1	REAL250004815500	0	40	-1.0	-51.44	324.34	3.42	-48.02
CC1=CC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C(C)O1	REAL250004815501	0	34	-1.0	-49.21	301.00	2.77	-46.44
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)C)=C(C)O1	REAL250004815502	0	36	-1.0	-49.37	302.45	2.29	-47.08
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)=C(C)O1	REAL250004815503	0	39	-1.0	-48.61	314.34	2.66	-45.95
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815504	0	34	-1.0	-53.15	294.33	0.96	-52.19
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)=C(C)O1	REAL250004815505	0	36	-1.0	-47.92	301.47	0.77	-47.15
CCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815506	0	36	-1.0	-50.08	308.05	2.49	-47.59
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=N2)=C(C)O1	REAL250004815507	0	33	-1.0	-55.41	300.54	-0.50	-55.91
CC1=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)=C(C)O1	REAL250004815508	0	39	-1.0	-49.52	324.61	2.89	-46.63
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C(C)O1	REAL250004815509	0	32	-1.0	-49.67	283.38	2.24	-47.43
CCC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)N=CO1	REAL250004815510	0	33	-1.0	-54.96	302.24	-1.16	-56.12
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CCOC2)=C(C)O1	REAL250004815511	0	35	-1.0	-49.67	302.09	0.50	-49.17
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)=C(C)O1	REAL250004815512	0	40	-1.0	-51.54	324.36	3.43	-48.11
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)=C(C)O1	REAL250004815513	0	34	-1.0	-52.88	308.67	2.65	-50.23
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C(C)O1	REAL250004815514	0	34	-1.0	-50.00	295.78	2.50	-47.50
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815515	0	39	-1.0	-48.03	315.30	2.81	-45.22
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815516	0	31	-1.0	-51.31	282.56	1.80	-49.51
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)=C(C)O1	REAL250004815517	0	33	-1.0	-50.44	296.74	1.73	-48.71
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)=C(C)O1	REAL250004815518	0	40	-1.0	-50.93	329.83	3.62	-47.31
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CC1	REAL250004815519	0	34	-1.0	-52.33	300.80	2.41	-49.92
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CSC=C2C)=C(C)O1	REAL250004815520	0	31	-1.0	-52.16	293.57	2.37	-49.79
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)O1	REAL250004815521	0	34	-1.0	-54.54	307.74	2.23	-52.31
CC1=CC(S(=O)(=O)[N-]C(=O)CCC2CCC2)=C(C)O1	REAL250004815522	0	37	-1.0	-49.44	317.61	3.28	-46.16
CC1=CC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C(C)O1	REAL250004815523	0	30	-1.0	-51.53	275.64	0.30	-51.23
CC1=CC(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)=C(C)O1	REAL250004815524	0	30	-1.0	-44.24	287.51	1.60	-42.64
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=C(C)O1	REAL250004815525	0	34	-1.0	-50.46	297.70	2.54	-47.92
CC1=CC(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)=C(C)O1	REAL250004815526	0	34	-1.0	-50.16	310.00	2.19	-47.97
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)=C(C)O1	REAL250004815527	0	33	-1.0	-56.32	297.39	1.61	-54.71
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CCC1	REAL250004815528	0	37	-1.0	-52.64	311.61	2.74	-49.90
CC1=CC(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)=C(C)O1	REAL250004815529	0	40	-1.0	-51.50	327.82	3.44	-48.06
CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815530	0	34	-1.0	-47.25	303.41	0.47	-46.78
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=C(C)O1	REAL250004815531	0	34	-1.0	-51.66	293.24	2.24	-49.42
C=CCCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815532	0	34	-1.0	-49.13	303.69	2.54	-46.59
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)=C(C)O1	REAL250004815533	0	38	-1.0	-52.07	320.89	3.74	-48.33
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)=C(C)O1	REAL250004815534	0	31	-1.0	-45.24	287.82	1.90	-43.34
CCCC1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CC1	REAL250004815535	0	37	-1.0	-52.73	322.24	3.17	-49.56
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C(C)O1	REAL250004815536	0	32	-1.0	-53.06	285.92	2.32	-50.74
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)=C(C)O1	REAL250004815537	0	32	-1.0	-58.69	294.69	2.34	-56.35
CC1=CC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C(C)O1	REAL250004815538	0	32	-1.0	-52.89	287.05	2.44	-50.45
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)=C(C)O1	REAL250004815539	0	35	-1.0	-53.21	302.58	0.60	-52.61
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)COC1	REAL250004815540	0	35	-1.0	-51.90	303.08	0.35	-51.55
COCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815541	0	37	-1.0	-50.11	319.05	0.92	-49.19
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)=C(C)O1	REAL250004815542	0	33	-1.0	-50.62	302.72	1.63	-48.99
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)=C(C)O1	REAL250004815543	0	33	-1.0	-50.49	296.75	1.69	-48.80
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815544	0	37	-1.0	-50.95	312.07	3.08	-47.87
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815545	0	31	-1.0	-52.44	278.31	1.80	-50.64
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=C(C)O1	REAL250004815546	0	35	-1.0	-52.01	305.70	3.16	-48.85
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815547	0	39	-1.0	-49.61	322.37	3.07	-46.54
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)=C(C)O1	REAL250004815548	0	30	-1.0	-46.44	286.91	1.10	-45.34
CCCC1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CCC1	REAL250004815549	0	40	-1.0	-53.27	333.32	3.48	-49.79
CCC(=CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1)CC	REAL250004815550	0	37	-1.0	-50.82	317.65	3.23	-47.59
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2)=C(C)O1	REAL250004815551	0	33	-1.0	-51.10	301.91	1.70	-49.40
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)=C(C)O1	REAL250004815552	0	40	-1.0	-49.97	331.62	3.70	-46.27
CC1=CC(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)=C(C)O1	REAL250004815553	0	38	-1.0	-52.18	323.17	3.68	-48.50
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)=C(C)O1	REAL250004815554	0	37	-1.0	-52.65	312.83	2.97	-49.68
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCSC2)=C(C)O1	REAL250004815555	0	32	-1.0	-45.90	290.73	2.03	-43.87
CC1=CC(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)=C(C)O1	REAL250004815556	0	33	-1.0	-53.36	303.26	1.65	-51.71
CC1=CC(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)=C(C)O1	REAL250004815556	1	33	-1.0	-54.80	303.90	1.24	-53.56
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=C(C)O1	REAL250004815557	0	34	-1.0	-50.67	294.35	2.32	-48.35
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C(C)O1	REAL250004815558	0	31	-1.0	-51.22	278.10	1.89	-49.33
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)O2)=C(C)O1	REAL250004815559	0	34	-1.0	-54.82	309.47	2.16	-52.66
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815560	0	38	-1.0	-50.74	331.87	3.43	-47.31
CSC=CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815561	0	29	-1.0	-50.25	283.54	1.35	-48.90
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CCCC1	REAL250004815562	0	40	-1.0	-50.62	323.55	4.15	-46.47
CC1=CC(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)=C(C)O1	REAL250004815563	0	38	-1.0	-50.40	326.88	4.47	-45.93
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=C(C)O1	REAL250004815564	0	34	-1.0	-50.69	295.00	2.43	-48.26
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)=C(C)O1	REAL250004815565	0	33	-1.0	-56.66	302.80	1.57	-55.09
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)O1	REAL250004815566	0	34	-1.0	-52.36	310.53	2.39	-49.97
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815567	0	37	-1.0	-48.04	319.92	0.83	-47.21
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=C(C)O1	REAL250004815568	0	31	-1.0	-51.34	288.64	1.55	-49.79
CSC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815569	0	34	-1.0	-51.82	308.44	2.25	-49.57
CCC(SC)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815570	0	34	-1.0	-51.64	307.76	2.37	-49.27
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCCCO2)=C(C)O1	REAL250004815571	0	35	-1.0	-53.31	302.12	1.83	-51.48
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)=C(C)O1	REAL250004815572	0	35	-1.0	-52.71	302.18	2.99	-49.72
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815573	0	37	-1.0	-52.21	323.50	2.33	-49.88
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=C(C)O1	REAL250004815574	0	34	-1.0	-50.69	295.00	2.43	-48.26
CC1=CC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)=C(C)O1	REAL250004815575	0	38	-1.0	-53.01	316.41	3.23	-49.78
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=C(C)O1	REAL250004815576	0	32	-1.0	-47.06	285.12	-0.45	-47.51
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCCC2C)=C(C)O1	REAL250004815577	0	37	-1.0	-51.19	306.93	2.83	-48.36
CC1=CC(S(=O)(=O)[N-]C(=O)COC(C)(C)C)=C(C)O1	REAL250004815578	0	37	-1.0	-52.38	316.76	1.91	-50.47
C#CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815579	0	35	-1.0	-49.17	318.16	3.28	-45.89
COCC1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CC1	REAL250004815580	0	35	-1.0	-54.39	308.93	1.66	-52.73
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)=C(C)O1	REAL250004815581	0	30	-1.0	-50.40	280.62	-1.96	-52.36
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C)O2)=C(C)O1	REAL250004815582	0	33	-1.0	-51.25	302.61	-1.22	-52.47
CC(C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1)=C1CCCC1	REAL250004815583	0	38	-1.0	-53.36	320.67	3.83	-49.53
C#CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815584	0	33	-1.0	-48.02	309.19	1.02	-47.00
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)=C(C)O1	REAL250004815585	0	37	-1.0	-50.65	312.62	2.96	-47.69
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)=C(C)O1	REAL250004815586	0	31	-1.0	-49.12	292.93	1.44	-47.68
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=C(C)O1	REAL250004815587	0	29	-1.0	-45.92	275.42	0.84	-45.08
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815588	0	39	-1.0	-51.85	318.47	2.60	-49.25
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)=C(C)O1	REAL250004815589	0	36	-1.0	-48.96	310.65	1.17	-47.79
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)=C(C)O1	REAL250004815590	0	33	-1.0	-52.02	292.59	0.63	-51.39
CC#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815591	0	35	-1.0	-51.57	318.49	3.46	-48.11
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)=C(C)O1	REAL250004815592	0	35	-1.0	-47.71	301.35	0.23	-47.48
CC1=CC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=C(C)O1	REAL250004815593	0	35	-1.0	-50.75	301.50	2.88	-47.87
COC1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CCC1	REAL250004815594	0	35	-1.0	-50.48	303.27	0.51	-49.97
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815595	0	31	-1.0	-47.13	286.54	-1.87	-49.00
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815596	0	38	-1.0	-50.87	339.66	4.06	-46.81
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)=C(C)O1	REAL250004815597	0	40	-1.0	-50.77	332.07	3.48	-47.29
COC(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815598	0	37	-1.0	-50.58	322.59	1.05	-49.53
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815599	0	39	-1.0	-49.93	320.63	2.93	-47.00
C=CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CCC1	REAL250004815600	0	38	-1.0	-50.45	322.25	4.18	-46.27
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815601	0	32	-1.0	-50.75	296.66	2.50	-48.25
CC1=CC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=C(C)O1	REAL250004815602	0	34	-1.0	-49.41	298.85	2.47	-46.94
CCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815603	0	36	-1.0	-49.05	304.34	2.47	-46.58
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)=C(C)O1	REAL250004815604	0	40	-1.0	-51.78	323.41	3.31	-48.47
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C(C)O1	REAL250004815605	0	31	-1.0	-50.95	281.59	1.85	-49.10
CC1=CC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)=C(C)O1	REAL250004815606	0	33	-1.0	-53.84	302.92	1.83	-52.01
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)=CO1	REAL250004815607	0	31	-1.0	-53.80	290.16	1.55	-52.25
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=C(C)O1	REAL250004815608	0	31	-1.0	-56.78	286.93	-0.12	-56.90
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)=C(C)O1	REAL250004815609	0	40	-1.0	-51.04	326.76	3.51	-47.53
CC1=CC(S(=O)(=O)[N-]C(=O)C2COC(C)C2)=C(C)O1	REAL250004815610	0	35	-1.0	-47.45	302.76	0.53	-46.92
CC1=CC(S(=O)(=O)[N-]C(=O)C(F)C(C)C)=C(C)O1	REAL250004815611	0	33	-1.0	-49.28	295.15	1.74	-47.54
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815612	0	34	-1.0	-48.46	304.41	1.76	-46.70
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)=C(C)O1	REAL250004815613	0	38	-1.0	-53.36	316.50	3.63	-49.73
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=C(C)O1	REAL250004815614	0	31	-1.0	-50.95	288.60	1.39	-49.56
CC1=CC(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)=C(C)O1	REAL250004815615	0	33	-1.0	-48.87	304.06	0.17	-48.70
COC(C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1)C(C)C	REAL250004815616	0	37	-1.0	-51.43	320.09	1.94	-49.49
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)=C(C)O1	REAL250004815617	0	40	-1.0	-52.09	326.60	3.32	-48.77
CC1=CC(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)=C(C)O1	REAL250004815618	0	34	-1.0	-49.24	296.98	2.35	-46.89
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)=CO1	REAL250004815619	0	33	-1.0	-54.09	306.24	-1.26	-55.35
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C(C)O1	REAL250004815620	0	31	-1.0	-51.18	279.75	1.90	-49.28
CC1=CC(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)=C(C)O1	REAL250004815621	0	38	-1.0	-51.70	320.00	3.61	-48.09
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815622	0	35	-1.0	-58.23	314.08	1.90	-56.33
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CCCC2C)=C(C)O1	REAL250004815623	0	40	-1.0	-50.47	331.96	3.66	-46.81
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=C(C)O1	REAL250004815624	0	29	-1.0	-50.80	276.35	0.73	-50.07
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)=C(C)O1	REAL250004815625	0	34	-1.0	-49.06	298.49	2.42	-46.64
CC1=CC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=C(C)O1	REAL250004815626	0	31	-1.0	-48.62	281.07	1.76	-46.86
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)=C(C)O1	REAL250004815627	0	31	-1.0	-50.24	290.99	2.12	-48.12
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815628	0	39	-1.0	-49.98	329.55	3.27	-46.71
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)=C(C)O1	REAL250004815629	0	30	-1.0	-44.31	279.44	-0.43	-44.74
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815630	0	37	-1.0	-52.28	310.44	1.72	-50.56
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NC=CS2)=C(C)O1	REAL250004815631	0	27	-1.0	-52.10	271.95	-0.24	-52.34
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)=C(C)O1	REAL250004815632	0	34	-1.0	-41.77	300.35	1.94	-39.83
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815633	0	37	-1.0	-49.61	311.33	0.73	-48.88
CCC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)C=CO1	REAL250004815634	0	34	-1.0	-53.15	307.74	2.31	-50.84
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)=C(C)O1	REAL250004815635	0	35	-1.0	-59.12	309.88	2.80	-56.32
CC1=CC(S(=O)(=O)[N-]C(=O)CCC(F)F)=C(C)O1	REAL250004815636	0	30	-1.0	-48.16	282.04	1.47	-46.69
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815637	0	34	-1.0	-52.63	299.29	2.49	-50.14
CC1=CC(S(=O)(=O)[N-]C(=O)CC2OCCO2)=C(C)O1	REAL250004815638	0	33	-1.0	-51.92	294.98	-0.05	-51.97
COC(C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1)C1CC1	REAL250004815639	0	35	-1.0	-51.42	310.13	2.28	-49.14
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)=C(C)O1	REAL250004815640	0	33	-1.0	-49.99	302.29	1.66	-48.33
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)=C(C)O1	REAL250004815641	0	33	-1.0	-46.20	297.94	1.83	-44.37
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)=C(C)O1	REAL250004815642	0	35	-1.0	-49.45	302.23	0.48	-48.97
CSC1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CC1	REAL250004815643	0	32	-1.0	-50.23	302.31	2.40	-47.83
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815644	0	39	-1.0	-49.29	326.68	3.15	-46.14
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)=C(C)O1	REAL250004815645	0	37	-1.0	-51.07	314.87	2.83	-48.24
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CSC(C)=C2)=C(C)O1	REAL250004815646	0	31	-1.0	-53.59	298.53	2.49	-51.10
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)C(C)=CO2)=C(C)O1	REAL250004815647	0	34	-1.0	-53.97	307.20	2.08	-51.89
CC1=CC(S(=O)(=O)[N-]C(=O)COC(F)F)=C(C)O1	REAL250004815648	0	28	-1.0	-49.54	272.20	0.18	-49.36
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)=C(C)O1	REAL250004815649	0	30	-1.0	-51.88	284.26	-1.15	-53.03
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2C)=C(C)O1	REAL250004815650	0	34	-1.0	-54.87	311.80	2.14	-52.73
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)=C(C)O1	REAL250004815651	0	38	-1.0	-50.56	318.27	3.24	-47.32
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)SC=C2)=C(C)O1	REAL250004815652	0	31	-1.0	-52.04	293.63	2.46	-49.58
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)=C(C)O1	REAL250004815653	0	38	-1.0	-49.81	319.46	3.76	-46.05
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815654	0	34	-1.0	-51.07	303.00	2.62	-48.45
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=C(C)O1	REAL250004815655	0	28	-1.0	-49.14	271.39	1.37	-47.77
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)=C(C)O1	REAL250004815656	0	40	-1.0	-52.21	327.06	3.32	-48.89
CC1=CC(S(=O)(=O)[N-]C(=O)CSC(F)F)=C(C)O1	REAL250004815657	0	28	-1.0	-48.11	284.09	1.27	-46.84
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)=C(C)O1	REAL250004815658	0	40	-1.0	-51.45	340.07	3.95	-47.50
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815659	0	36	-1.0	-51.69	315.37	1.07	-50.62
CC1=CC(S(=O)(=O)[N-]C(=O)CCCC(C)C)=C(C)O1	REAL250004815660	0	39	-1.0	-49.32	329.94	3.27	-46.05
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NSC=C2)=C(C)O1	REAL250004815661	0	27	-1.0	-54.22	270.50	0.17	-54.05
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815662	0	40	-1.0	-52.10	331.79	3.64	-48.46
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815663	0	33	-1.0	-54.27	308.47	2.02	-52.25
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815664	0	34	-1.0	-50.95	299.05	2.51	-48.44
CC1=CC(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)=C(C)O1	REAL250004815665	0	36	-1.0	-52.18	317.54	1.13	-51.05
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)=C(C)O1	REAL250004815666	0	40	-1.0	-52.06	324.70	3.67	-48.39
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815667	0	34	-1.0	-49.80	297.07	2.03	-47.77
CC1=CC(S(=O)(=O)[N-]C(=O)CSC2CC2)=C(C)O1	REAL250004815668	0	32	-1.0	-50.37	302.99	2.58	-47.79
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=C(C)O1	REAL250004815669	0	35	-1.0	-51.66	312.04	3.48	-48.18
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)=N1	REAL250004815670	0	33	-1.0	-52.02	306.07	-0.31	-52.33
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815671	0	37	-1.0	-50.57	317.47	2.73	-47.84
CCC1CC1C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815672	0	34	-1.0	-50.76	295.71	2.66	-48.10
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)=C(C)O1	REAL250004815673	0	33	-1.0	-54.96	295.98	1.88	-53.08
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815674	0	33	-1.0	-44.64	299.90	0.39	-44.25
CC1=CC(S(=O)(=O)[N-]C(=O)CCCC#N)=C(C)O1	REAL250004815675	0	31	-1.0	-53.13	290.22	1.72	-51.41
CC1=CC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=C(C)O1	REAL250004815676	0	32	-1.0	-58.10	295.86	2.06	-56.04
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)=C1	REAL250004815677	0	31	-1.0	-52.34	298.33	2.42	-49.92
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815678	0	37	-1.0	-51.13	323.47	2.14	-48.99
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)=C(C)O1	REAL250004815679	0	31	-1.0	-60.17	289.37	0.48	-59.69
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815680	0	37	-1.0	-51.19	322.68	3.43	-47.76
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CN=CS2)=C(C)O1	REAL250004815681	0	27	-1.0	-50.39	271.64	-0.11	-50.50
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=N2)=C(C)O1	REAL250004815682	0	33	-1.0	-54.83	302.75	-1.20	-56.03
CC1=CC(S(=O)(=O)[N-]C(=O)CCCC2CC2)=C(C)O1	REAL250004815683	0	37	-1.0	-49.31	322.49	3.55	-45.76
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)=C(C)O1	REAL250004815684	0	40	-1.0	-47.76	324.78	3.58	-44.18
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CC2C)=C(C)O1	REAL250004815685	0	34	-1.0	-49.80	300.17	2.66	-47.14
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)=C(C)O1	REAL250004815686	0	30	-1.0	-54.61	284.87	-1.00	-55.61
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)=C(C)O1	REAL250004815687	0	31	-1.0	-52.26	284.65	2.34	-49.92
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815688	0	35	-1.0	-49.14	311.77	2.72	-46.42
CC1=CC(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)=C(C)O1	REAL250004815689	0	32	-1.0	-47.82	288.07	-0.25	-48.07
CC1=CC(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)=C(C)O1	REAL250004815690	0	34	-1.0	-49.32	307.36	2.55	-46.77
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)=C(C)O1	REAL250004815691	0	37	-1.0	-51.51	311.84	2.89	-48.62
CC1=CC(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)=C(C)O1	REAL250004815692	0	40	-1.0	-49.12	325.55	3.54	-45.58
CC1=CC(S(=O)(=O)[N-]C(=O)CCCCCC#N)=C(C)O1	REAL250004815693	0	37	-1.0	-54.56	333.23	3.28	-51.28
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)=C(C)O1	REAL250004815694	0	38	-1.0	-52.70	322.11	3.65	-49.05
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)=C(C)O1	REAL250004815695	0	32	-1.0	-55.00	298.03	0.44	-54.56
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)=C(C)O1	REAL250004815696	0	36	-1.0	-54.96	307.86	0.84	-54.12
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)=C(C)O1	REAL250004815697	0	37	-1.0	-50.46	314.74	3.09	-47.37
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2C)=C(C)O1	REAL250004815698	0	34	-1.0	-60.47	307.82	1.17	-59.30
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)C=NN2C)=C(C)O1	REAL250004815699	0	34	-1.0	-48.61	302.83	1.67	-46.94
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])=C(C)O1	REAL250004815700	0	30	-1.0	-44.92	287.33	1.59	-43.33
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)=C(C)O1	REAL250004815701	0	36	-1.0	-51.85	304.71	3.19	-48.66
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)=C(C)O1	REAL250004815702	0	38	-1.0	-50.55	317.15	3.62	-46.93
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C(C)O1	REAL250004815703	0	32	-1.0	-51.70	290.85	2.69	-49.01
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)=C(C)O1	REAL250004815704	0	31	-1.0	-49.75	289.01	2.08	-47.67
CC1=CC(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)=C(C)O1	REAL250004815705	0	32	-1.0	-50.80	293.36	2.52	-48.28
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCCCC2C)=C(C)O1	REAL250004815706	0	40	-1.0	-50.30	326.21	3.54	-46.76
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=C(C)O1	REAL250004815707	0	31	-1.0	-46.60	284.29	1.97	-44.63
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815708	0	37	-1.0	-49.55	313.50	2.58	-46.97
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)=C(C)O1	REAL250004815709	0	38	-1.0	-50.94	323.47	3.57	-47.37
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)=N1	REAL250004815710	0	34	-1.0	-60.50	310.68	1.34	-59.16
CC1=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C(C)O1	REAL250004815711	0	28	-1.0	-48.55	265.06	1.27	-47.28
CC1=CC(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)=C(C)O1	REAL250004815712	0	38	-1.0	-51.60	326.79	3.70	-47.90
COC1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CC1	REAL250004815713	0	32	-1.0	-50.51	290.56	0.13	-50.38
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=C(C)O1	REAL250004815714	0	33	-1.0	-47.87	294.89	1.45	-46.42
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)=C(C)O1	REAL250004815715	0	34	-1.0	-58.79	309.92	1.20	-57.59
CC1=CC(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)=C(C)O1	REAL250004815716	0	34	-1.0	-46.95	296.68	2.33	-44.62
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)O1	REAL250004815717	0	32	-1.0	-50.76	300.92	1.19	-49.57
CC1=CC(S(=O)(=O)[N-]C(=O)CCCCC#N)=C(C)O1	REAL250004815718	0	34	-1.0	-50.07	311.73	2.50	-47.57
CC1=CC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=C(C)O1	REAL250004815719	0	31	-1.0	-47.27	282.80	1.98	-45.29
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)=C(C)O1	REAL250004815720	0	40	-1.0	-50.32	332.70	3.55	-46.77
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)=C(C)O1	REAL250004815721	0	38	-1.0	-51.88	328.64	3.99	-47.89
CC1=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=C(C)O1	REAL250004815722	0	33	-1.0	-48.98	294.86	0.46	-48.52
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815723	0	39	-1.0	-51.30	324.04	2.89	-48.41
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1)C(C)(C)C	REAL250004815724	0	40	-1.0	-51.61	331.47	3.39	-48.22
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=C(C)O1	REAL250004815725	0	35	-1.0	-50.27	300.28	2.97	-47.30
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)=C(C)O1	REAL250004815726	0	38	-1.0	-51.76	316.56	3.57	-48.19
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CO2)=C(C)O1	REAL250004815727	0	34	-1.0	-52.02	309.16	2.20	-49.82
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)=C(C)O1	REAL250004815728	0	37	-1.0	-50.81	310.34	2.81	-48.00
CC1=CC(S(=O)(=O)[N-]C(=O)COCC(F)F)=C(C)O1	REAL250004815729	0	31	-1.0	-57.11	295.47	1.09	-56.02
CCCC=CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815730	0	34	-1.0	-51.15	304.06	2.58	-48.57
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)=C(C)O1	REAL250004815731	0	30	-1.0	-60.44	285.91	1.01	-59.43
CC1=CC(S(=O)(=O)[N-]C(=O)C2=COC=C2C)=C(C)O1	REAL250004815732	0	31	-1.0	-53.55	287.09	1.42	-52.13
COCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815733	0	35	-1.0	-49.37	314.83	-0.19	-49.56
COC1CC(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)C1	REAL250004815734	0	35	-1.0	-49.90	307.96	0.71	-49.19
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)CF)=C(C)O1	REAL250004815735	0	30	-1.0	-44.60	274.41	1.22	-43.38
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)=C(C)O1	REAL250004815736	0	30	-1.0	-48.39	282.09	-3.00	-51.39
CC1=CC(S(=O)(=O)[N-]C(=O)CN2C=NC=C2C)=C(C)O1	REAL250004815737	0	34	-1.0	-50.02	308.72	2.97	-47.05
CC1=CC(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)=C(C)O1	REAL250004815737	1	35	0.0	-47.28	312.16	3.47	-43.81
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=C(C)O1	REAL250004815738	0	33	-1.0	-49.78	294.47	0.57	-49.21
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=C(C)O1	REAL250004815739	0	35	-1.0	-50.80	302.32	3.06	-47.74
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=C(C)O1	REAL250004815740	0	35	-1.0	-50.54	306.95	3.12	-47.42
CC1=CC(S(=O)(=O)[N-]C(=O)CN2N=CC=C2C)=C(C)O1	REAL250004815741	0	34	-1.0	-52.92	309.86	1.33	-51.59
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CON=C2C)=C(C)O1	REAL250004815742	0	30	-1.0	-47.31	282.00	0.78	-46.53
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815743	0	33	-1.0	-47.72	303.47	1.51	-46.21
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)=C(C)O1	REAL250004815744	0	31	-1.0	-54.24	288.21	1.75	-52.49
CC1=CC(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)=C(C)O1	REAL250004815745	0	38	-1.0	-53.44	317.44	3.55	-49.89
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815746	0	37	-1.0	-53.59	316.19	1.89	-51.70
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)=C(C)O1	REAL250004815747	0	38	-1.0	-50.83	327.22	3.91	-46.92
CC1=CC(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)=C(C)O1	REAL250004815748	0	38	-1.0	-52.42	330.08	3.95	-48.47
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)=C(C)O1	REAL250004815749	0	38	-1.0	-52.78	321.52	3.49	-49.29
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815750	0	37	-1.0	-46.86	319.60	2.18	-44.68
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=C(C)O1	REAL250004815751	0	29	-1.0	-54.76	276.39	-0.16	-54.92
COCC=CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815752	0	32	-1.0	-52.18	294.82	0.08	-52.10
CC1=CC(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)=C(C)O1	REAL250004815753	0	29	-1.0	-46.31	289.06	1.24	-45.07
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)=C(C)O1	REAL250004815754	0	30	-1.0	-55.37	281.24	0.63	-54.74
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)=C(C)O1	REAL250004815755	0	38	-1.0	-52.22	327.49	3.92	-48.30
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)=C(C)O1	REAL250004815756	0	29	-1.0	-53.01	279.16	-1.59	-54.60
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=CN=C(C)O2)=C(C)O1	REAL250004815757	0	33	-1.0	-52.38	305.30	-0.98	-53.36
CC1=COC(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)=C1	REAL250004815758	0	31	-1.0	-53.43	289.83	1.42	-52.01
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)=C(C)O1	REAL250004815759	0	31	-1.0	-51.03	284.62	0.79	-50.24
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815760	0	39	-1.0	-49.50	322.71	3.68	-45.82
CC1=CC(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)=C(C)O1	REAL250004815761	0	36	-1.0	-53.38	323.33	4.18	-49.20
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)=C(C)O1	REAL250004815762	0	38	-1.0	-49.97	316.04	3.48	-46.49
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)=C(C)O1	REAL250004815763	0	38	-1.0	-50.06	332.38	4.24	-45.82
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815764	0	37	-1.0	-47.37	309.74	2.72	-44.65
CC1=CC(S(=O)(=O)[N-]C(=O)COC2CC2)=C(C)O1	REAL250004815765	0	32	-1.0	-52.48	292.82	1.57	-50.91
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)=C(C)O1	REAL250004815766	0	35	-1.0	-53.61	304.79	1.69	-51.92
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CC1	REAL250004815767	0	38	-1.0	-49.99	322.43	3.42	-46.57
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)=C(C)O1	REAL250004815768	0	38	-1.0	-51.87	318.08	3.67	-48.20
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=C(C)O1	REAL250004815769	0	35	-1.0	-51.45	302.56	3.42	-48.03
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)=C(C)O1	REAL250004815770	0	38	-1.0	-51.37	320.19	3.38	-47.99
C#CCSCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815771	0	30	-1.0	-51.45	298.18	2.28	-49.17
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=C(C)O1	REAL250004815772	0	29	-1.0	-59.86	276.98	0.12	-59.74
CC1=CC(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)=C(C)O1	REAL250004815773	0	34	-1.0	-53.14	304.31	2.17	-50.97
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)=C(C)O1	REAL250004815774	0	30	-1.0	-49.02	282.85	0.82	-48.20
CC1=CC(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)=C(C)O1	REAL250004815775	0	32	-1.0	-47.59	298.82	0.58	-47.01
CC1=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=C(C)O1	REAL250004815776	0	35	-1.0	-53.27	303.74	3.01	-50.26
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)=C(C)O1	REAL250004815777	0	38	-1.0	-50.16	319.81	3.62	-46.54
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)=C(C)O1	REAL250004815778	0	35	-1.0	-50.46	303.34	2.73	-47.73
CCCCC1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CC1	REAL250004815779	0	40	-1.0	-53.48	343.50	3.95	-49.53
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)=NO1	REAL250004815780	0	33	-1.0	-56.82	304.05	1.61	-55.21
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=CC(C)=NO2)=C(C)O1	REAL250004815781	0	33	-1.0	-50.60	304.82	1.61	-48.99
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815782	0	37	-1.0	-49.04	318.76	3.03	-46.01
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)=C(C)O1	REAL250004815783	0	28	-1.0	-47.42	274.37	0.84	-46.58
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)=C(C)O1	REAL250004815784	0	35	-1.0	-50.60	302.85	2.75	-47.85
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)=C(C)O1	REAL250004815785	0	33	-1.0	-61.82	303.90	-0.02	-61.84
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)=C(C)O1	REAL250004815786	0	32	-1.0	-41.35	294.17	0.08	-41.27
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815787	0	34	-1.0	-50.42	307.49	-1.25	-51.67
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)=C(C)O1	REAL250004815788	0	36	-1.0	-50.88	309.90	1.29	-49.59
CC1=CC(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)=C(C)O1	REAL250004815789	0	40	-1.0	-49.47	341.01	3.91	-45.56
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)=C(C)O1	REAL250004815790	0	38	-1.0	-51.06	312.43	3.45	-47.61
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)=C(C)O1	REAL250004815791	0	36	-1.0	-51.83	308.44	1.34	-50.49
CC1=CC(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)=C(C)O1	REAL250004815792	0	37	-1.0	-49.44	317.34	3.13	-46.31
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC2F)=C(C)O1	REAL250004815793	0	31	-1.0	-48.75	281.21	1.82	-46.93
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=CON=C2C)=C(C)O1	REAL250004815794	0	33	-1.0	-49.99	304.71	1.41	-48.58
COC1(CC(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CC1	REAL250004815795	0	35	-1.0	-51.24	307.98	0.73	-50.51
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C(C)O1	REAL250004815796	0	31	-1.0	-51.62	286.36	2.03	-49.59
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=C(C)O1	REAL250004815797	0	33	-1.0	-45.07	293.31	1.72	-43.35
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)=C(C)O1	REAL250004815798	0	33	-1.0	-52.81	293.95	1.70	-51.11
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)=C(C)O1	REAL250004815799	0	34	-1.0	-48.18	302.40	2.59	-45.59
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815800	0	37	-1.0	-49.32	325.04	3.20	-46.12
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C(C)O1	REAL250004815801	0	29	-1.0	-45.50	279.40	1.64	-43.86
CC1=CC(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])=C(C)O1	REAL250004815802	0	32	-1.0	-51.41	298.48	1.61	-49.80
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C(C)O1	REAL250004815803	0	29	-1.0	-58.11	277.19	1.48	-56.63
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815804	0	34	-1.0	-48.81	303.80	2.43	-46.38
CCC(C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1)C(C)C	REAL250004815805	0	39	-1.0	-48.53	318.29	3.59	-44.94
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1)C(C)C	REAL250004815806	0	37	-1.0	-51.12	315.87	3.00	-48.12
CC1=CC(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)=C(C)O1	REAL250004815807	0	33	-1.0	-48.12	304.25	1.62	-46.50
CC1=CC(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)=C(C)O1	REAL250004815808	0	36	-1.0	-54.76	302.40	2.56	-52.20
CC(C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1)=C1CC1	REAL250004815809	0	32	-1.0	-52.91	292.77	2.76	-50.15
CCC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)OC=N1	REAL250004815810	0	33	-1.0	-50.88	302.10	-1.23	-52.11
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)=C(C)O1	REAL250004815811	0	40	-1.0	-52.64	328.76	3.21	-49.43
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C(C)O1	REAL250004815812	0	31	-1.0	-51.04	281.26	1.82	-49.22
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815813	0	30	-1.0	-48.18	275.85	1.24	-46.94
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)=C(C)O1	REAL250004815814	0	37	-1.0	-52.18	308.59	2.71	-49.47
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815815	0	35	-1.0	-59.17	312.60	2.06	-57.11
C#CC1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CCCC1	REAL250004815816	0	36	-1.0	-52.33	316.04	3.24	-49.09
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)=C(C)O1	REAL250004815817	0	35	-1.0	-47.70	309.66	2.34	-45.36
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)=C(C)O1	REAL250004815818	0	34	-1.0	-50.89	308.13	0.94	-49.95
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)=C(C)O1	REAL250004815819	0	33	-1.0	-51.15	292.54	1.11	-50.04
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815820	0	35	-1.0	-54.36	307.05	3.53	-50.83
CC1=CC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=C(C)O1	REAL250004815821	0	31	-1.0	-50.06	285.56	-2.73	-52.79
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2F)=C(C)O1	REAL250004815822	0	28	-1.0	-46.27	265.20	1.31	-44.96
CC1=CC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)=C(C)O1	REAL250004815823	0	29	-1.0	-50.54	278.21	-0.40	-50.94
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815824	0	37	-1.0	-49.26	321.56	3.20	-46.06
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)=C(C)O1	REAL250004815825	0	36	-1.0	-55.45	312.55	1.97	-53.48
CC1=CC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C(C)O1	REAL250004815826	0	32	-1.0	-51.58	293.44	2.62	-48.96
CC1=CC(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)=C(C)O1	REAL250004815827	0	34	-1.0	-47.74	307.40	2.79	-44.95
CC1=CC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)=C(C)O1	REAL250004815828	0	30	-1.0	-48.66	280.29	-2.96	-51.62
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)=C(C)O1	REAL250004815829	0	30	-1.0	-48.57	282.11	-3.02	-51.59
CCC(CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1)C1CC1	REAL250004815830	0	40	-1.0	-49.92	336.42	3.93	-45.99
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815831	0	35	-1.0	-52.65	309.23	3.33	-49.32
CC1=CC(S(=O)(=O)[N-]C(=O)CCOC2CC2)=C(C)O1	REAL250004815832	0	35	-1.0	-47.36	313.77	1.25	-46.11
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)=C(C)O1	REAL250004815833	0	33	-1.0	-47.66	307.72	-1.43	-49.09
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)=C(C)O1	REAL250004815834	0	34	-1.0	-52.11	299.88	2.33	-49.78
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)=C(C)O1	REAL250004815835	0	40	-1.0	-52.23	331.22	3.45	-48.78
CCSC(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815836	0	34	-1.0	-51.45	310.86	2.33	-49.12
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)C1	REAL250004815837	0	40	-1.0	-51.02	332.04	3.45	-47.57
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)=C(C)O1	REAL250004815838	0	33	-1.0	-47.99	297.52	2.03	-45.96
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C(C)O1	REAL250004815839	0	31	-1.0	-50.95	281.59	1.85	-49.10
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)=N1	REAL250004815840	0	33	-1.0	-62.90	305.64	1.95	-60.95
CC1=CC(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)=C(C)O1	REAL250004815841	0	36	-1.0	-47.91	314.55	2.52	-45.39
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815842	0	31	-1.0	-47.56	299.21	2.29	-45.27
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)=C(C)O1	REAL250004815843	0	40	-1.0	-50.43	334.48	3.80	-46.63
CC1=CC(S(=O)(=O)[N-]C(=O)CCCC2CCC2)=C(C)O1	REAL250004815844	0	40	-1.0	-49.38	339.11	4.06	-45.32
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815845	0	40	-1.0	-47.73	330.23	3.42	-44.31
CCC(CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1)OC	REAL250004815846	0	37	-1.0	-50.87	316.58	1.71	-49.16
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)=C(C)O1	REAL250004815847	0	36	-1.0	-45.26	315.72	1.79	-43.47
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)=C(C)O1	REAL250004815848	0	37	-1.0	-51.54	320.25	3.21	-48.33
CC1=CC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)=C(C)O1	REAL250004815849	0	36	-1.0	-49.06	314.09	0.84	-48.22
CC1=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=C(C)O1	REAL250004815850	0	33	-1.0	-53.73	292.03	0.37	-53.36
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=C(C)O1	REAL250004815851	0	35	-1.0	-50.15	301.89	2.85	-47.30
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=C(C)O1	REAL250004815852	0	33	-1.0	-50.21	298.52	1.58	-48.63
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)=C(C)O1	REAL250004815853	0	40	-1.0	-51.17	336.42	3.68	-47.49
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)=C(C)O1	REAL250004815854	0	32	-1.0	-48.78	297.50	1.44	-47.34
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)=C(C)O1	REAL250004815855	0	34	-1.0	-43.29	305.33	1.83	-41.46
CC1=CC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)=C(C)O1	REAL250004815856	0	36	-1.0	-52.95	313.78	0.90	-52.05
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)=C(C)O1	REAL250004815857	0	34	-1.0	-47.40	302.08	2.41	-44.99
CCSCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815858	0	31	-1.0	-50.43	292.41	1.76	-48.67
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)=C(C)O1	REAL250004815859	0	35	-1.0	-54.14	305.22	1.82	-52.32
CC1=CC(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)=C(C)O1	REAL250004815860	0	36	-1.0	-54.17	308.20	0.93	-53.24
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)=C(C)O1	REAL250004815861	0	35	-1.0	-47.76	313.74	2.64	-45.12
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)=C(C)O1	REAL250004815862	0	38	-1.0	-50.13	319.72	3.63	-46.50
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)=C(C)O1	REAL250004815863	0	38	-1.0	-50.16	322.46	3.50	-46.66
CC1=CC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=C(C)O1	REAL250004815864	0	35	-1.0	-50.96	301.65	3.14	-47.82
CC1=CC(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)=C(C)O1	REAL250004815865	0	36	-1.0	-53.18	318.05	1.30	-51.88
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815866	0	35	-1.0	-51.57	317.73	3.25	-48.32
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=C(C)O1	REAL250004815867	0	35	-1.0	-50.04	303.93	2.96	-47.08
CC1=CC(S(=O)(=O)[N-]C(=O)CCCCCF)=C(C)O1	REAL250004815868	0	36	-1.0	-50.21	318.97	2.90	-47.31
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)=C(C)O1	REAL250004815869	0	31	-1.0	-49.00	286.95	0.09	-48.91
CC1=CC(S(=O)(=O)[N-]C(=O)CN2N=NN=C2C)=C(C)O1	REAL250004815870	0	32	-1.0	-50.96	298.72	-0.15	-51.11
CC1=CC(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)=C(C)O1	REAL250004815871	0	33	-1.0	-51.22	302.27	-0.26	-51.48
CC1=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)=C(C)O1	REAL250004815872	0	32	-1.0	-53.62	295.28	2.45	-51.17
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)=C(C)O1	REAL250004815873	0	29	-1.0	-52.61	283.41	0.19	-52.42
CC1=CC(S(=O)(=O)[N-]C(=O)CN2N=NC(C)=N2)=C(C)O1	REAL250004815874	0	32	-1.0	-51.80	300.17	-0.53	-52.33
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)=C(C)O1	REAL250004815875	0	38	-1.0	-50.17	321.39	3.83	-46.34
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CCCOC2)=C(C)O1	REAL250004815876	0	33	-1.0	-51.22	292.55	0.64	-50.58
C=CC1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CCC1	REAL250004815877	0	35	-1.0	-52.33	302.89	3.03	-49.30
CC1=CC(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)=C(C)O1	REAL250004815878	0	36	-1.0	-49.81	307.85	0.85	-48.96
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)=C(C)O1	REAL250004815879	0	35	-1.0	-52.77	306.51	3.03	-49.74
CC1=CC(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)=C(C)O1	REAL250004815880	0	29	-1.0	-49.95	276.43	0.88	-49.07
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815881	0	31	-1.0	-51.82	280.82	0.52	-51.30
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=C(C)O1	REAL250004815882	0	35	-1.0	-51.03	302.70	2.93	-48.10
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)=C(C)O1	REAL250004815883	0	33	-1.0	-57.11	302.85	1.60	-55.51
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)C(C)=C2)=C(C)O1	REAL250004815884	0	34	-1.0	-60.79	308.70	0.96	-59.83
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=C(C)OC(C)=C3)C[C@@H]12	REAL250004815885	0	36	-1.0	-56.31	320.27	1.39	-54.92
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)=C(C)O1	REAL250004815886	0	38	-1.0	-50.28	328.15	3.89	-46.39
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=C(C)O1	REAL250004815887	0	28	-1.0	-49.23	269.86	1.43	-47.80
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=C(C)O1	REAL250004815888	0	28	-1.0	-49.44	271.71	1.38	-48.06
CC1=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)=C(C)O1	REAL250004815889	0	35	-1.0	-53.00	309.68	3.02	-49.98
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)=C(C)O1	REAL250004815890	0	31	-1.0	-54.90	288.10	1.74	-53.16
CC1=CC(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)=C(C)O1	REAL250004815891	0	34	-1.0	-48.49	300.10	2.50	-45.99
CC1=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=C(C)O1	REAL250004815892	0	33	-1.0	-49.14	292.08	0.24	-48.90
CC1=CC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=C(C)O1	REAL250004815893	0	34	-1.0	-52.03	299.28	2.54	-49.49
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)=C(C)O1	REAL250004815894	0	35	-1.0	-50.32	298.43	0.44	-49.88
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)=C(C)O1	REAL250004815895	0	31	-1.0	-56.24	281.53	2.15	-54.09
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)=C(C)O1	REAL250004815896	0	31	-1.0	-42.16	296.73	0.96	-41.20
CC1=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)=C(C)O1	REAL250004815897	0	37	-1.0	-51.05	323.88	2.51	-48.54
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)=C(C)O1	REAL250004815898	0	36	-1.0	-53.02	314.18	2.17	-50.85
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)=C(C)O1	REAL250004815899	0	38	-1.0	-51.80	318.11	3.28	-48.52
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)=C(C)O1	REAL250004815900	0	38	-1.0	-53.19	320.50	3.70	-49.49
CC1=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)=C(C)O1	REAL250004815901	0	36	-1.0	-49.24	313.41	2.52	-46.72
CC1=CC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)=C(C)O1	REAL250004815902	0	30	-1.0	-54.33	282.83	2.31	-52.02
C#CCOCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815903	0	30	-1.0	-53.60	288.24	1.32	-52.28
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004815904	0	30	-1.0	-52.62	281.26	2.38	-50.24
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C(C)O1	REAL250004815905	0	29	-1.0	-48.78	272.23	-2.97	-51.75
CC1=CC(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)=C(C)O1	REAL250004815906	0	36	-1.0	-52.99	305.43	3.38	-49.61
CC1=CC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=C(C)O1	REAL250004815907	0	35	-1.0	-51.60	309.88	3.14	-48.46
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)C(C)=C2)=C(C)O1	REAL250004815908	0	35	-1.0	-60.82	313.87	2.81	-58.01
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)=C(C)O1	REAL250004815909	0	30	-1.0	-50.77	284.64	-1.83	-52.60
CC(=O)[N-]S(=O)(=O)C1=CC2=C(C=C1Cl)OCCO2	REAL250004815910	0	27	-1.0	-49.06	262.18	-0.22	-49.28
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CN=C2)CCCC1	REAL250004815911	0	34	-1.0	-55.72	299.16	2.47	-53.25
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CO2)CCCC1	REAL250004815912	0	32	-1.0	-57.97	286.61	2.14	-55.83
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC2)CCCC1	REAL250004815913	0	32	-1.0	-55.13	277.07	2.64	-52.49
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2)CCCC1	REAL250004815914	0	35	-1.0	-59.29	304.19	4.24	-55.05
CC(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815915	0	37	-1.0	-53.42	305.46	3.17	-50.25
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCCC2)CCCC1	REAL250004815916	0	41	-1.0	-55.43	328.73	4.38	-51.05
CCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815917	0	40	-1.0	-53.87	331.74	4.16	-49.71
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CSC=C2)CCCC1	REAL250004815918	0	32	-1.0	-58.31	296.06	3.11	-55.20
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)C=CO1	REAL250004815919	0	35	-1.0	-57.11	306.54	2.93	-54.18
N#CC1(CS(=O)(=O)[N-]C(=O)CC2C=CCC2)CCCC1	REAL250004815920	0	39	-1.0	-55.60	321.92	4.35	-51.25
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC=C2)CCCC1	REAL250004815921	0	32	-1.0	-59.24	286.92	2.14	-57.10
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC2)CCCC1	REAL250004815922	0	35	-1.0	-55.10	293.27	3.13	-51.97
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC2)CCCC1	REAL250004815923	0	38	-1.0	-55.14	310.92	3.72	-51.42
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CS2)CCCC1	REAL250004815924	0	32	-1.0	-57.23	295.37	3.17	-54.06
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815925	0	40	-1.0	-51.96	320.43	3.63	-48.33
CCOCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815926	0	35	-1.0	-57.03	301.83	2.05	-54.98
CC(C)=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815927	0	35	-1.0	-55.64	296.92	3.09	-52.55
CC(C)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815928	0	40	-1.0	-54.11	327.81	3.90	-50.21
CN1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)C=N1	REAL250004815929	0	35	-1.0	-57.34	308.58	1.95	-55.39
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC=CCC2)CCCC1	REAL250004815930	0	39	-1.0	-54.73	320.61	4.27	-50.46
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815931	0	36	-1.0	-60.29	308.25	4.10	-56.19
CSC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815932	0	35	-1.0	-56.60	308.86	2.84	-53.76
COCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815933	0	38	-1.0	-55.81	322.42	1.67	-54.14
CCOC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815934	0	38	-1.0	-57.77	322.02	2.76	-55.01
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815935	0	36	-1.0	-64.13	310.24	2.69	-61.44
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCCC2)CCCC1	REAL250004815936	0	41	-1.0	-54.54	330.42	4.46	-50.08
CC1CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815937	0	35	-1.0	-55.78	298.43	3.30	-52.48
CCC(CC)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815938	0	40	-1.0	-53.94	321.76	4.41	-49.53
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)O1	REAL250004815939	0	35	-1.0	-58.68	308.52	2.97	-55.71
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)OC=C1	REAL250004815940	0	35	-1.0	-58.10	304.49	2.79	-55.31
CSCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815941	0	32	-1.0	-55.15	290.31	2.26	-52.89
CCC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815942	0	37	-1.0	-54.66	305.91	3.14	-51.52
CSCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815943	0	35	-1.0	-51.68	312.00	3.07	-48.61
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815944	0	37	-1.0	-55.02	307.67	3.04	-51.98
CC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815945	0	34	-1.0	-54.06	287.79	2.50	-51.56
CCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815946	0	37	-1.0	-54.01	310.26	3.38	-50.63
CCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815947	0	34	-1.0	-53.69	288.75	2.60	-51.09
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC2)CCCC1	REAL250004815948	0	35	-1.0	-54.03	297.49	3.38	-50.65
CC(=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1)C1CC1	REAL250004815949	0	39	-1.0	-55.54	324.14	4.54	-51.00
N#CC1(CS(=O)(=O)[N-]C(=O)C=C2CCCC2)CCCC1	REAL250004815950	0	39	-1.0	-57.00	321.26	4.42	-52.58
COC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815951	0	35	-1.0	-57.27	300.19	1.81	-55.46
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815952	0	41	-1.0	-55.50	339.78	4.64	-50.86
COC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815953	0	35	-1.0	-57.27	300.19	1.81	-55.46
CC(CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1)C1CC1	REAL250004815954	0	41	-1.0	-53.37	334.43	4.62	-48.75
CC(C)OCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815955	0	38	-1.0	-57.36	322.12	2.79	-54.57
N#CC1(CS(=O)(=O)[N-]C(=O)C2CNC(=O)C2)CCCC1	REAL250004815956	0	36	-1.0	-50.35	307.12	-0.58	-50.93
CCCOCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815957	0	38	-1.0	-56.91	323.31	2.86	-54.05
CCC(OC)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815958	0	38	-1.0	-56.20	321.33	2.64	-53.56
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815959	0	35	-1.0	-54.30	303.15	2.39	-51.91
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815960	0	40	-1.0	-55.85	321.91	3.53	-52.32
COC(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815961	0	38	-1.0	-55.46	320.05	2.39	-53.07
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CSC=N2)CCCC1	REAL250004815962	0	31	-1.0	-60.13	289.89	1.07	-59.06
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815963	0	38	-1.0	-57.56	317.64	3.95	-53.61
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)N=CO1	REAL250004815964	0	34	-1.0	-58.21	301.01	-0.52	-58.73
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CCCC1	REAL250004815965	0	41	-1.0	-56.39	328.50	4.29	-52.10
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC=N2)CCCC1	REAL250004815966	0	31	-1.0	-58.38	281.44	-1.34	-59.72
COCC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815967	0	38	-1.0	-52.19	320.63	1.59	-50.60
C=CCOCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815968	0	36	-1.0	-57.28	314.74	2.63	-54.65
C=CCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815969	0	35	-1.0	-53.54	301.56	3.16	-50.38
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CC2)CCCC1	REAL250004815970	0	38	-1.0	-53.77	319.67	4.17	-49.60
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815971	0	40	-1.0	-53.84	321.82	3.66	-50.18
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815972	0	38	-1.0	-58.84	313.72	2.24	-56.60
CCCC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815973	0	40	-1.0	-54.97	327.42	3.89	-51.08
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC=CC2)CCCC1	REAL250004815974	0	36	-1.0	-54.09	302.05	3.64	-50.45
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC2)CCCC1	REAL250004815975	0	38	-1.0	-54.41	314.46	3.90	-50.51
CCC=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815976	0	35	-1.0	-56.30	301.93	3.21	-53.09
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CC1	REAL250004815977	0	38	-1.0	-57.03	319.39	3.82	-53.21
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CCC2)CCCC1	REAL250004815978	0	41	-1.0	-54.01	336.28	4.69	-49.32
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COCC2)CCCC1	REAL250004815979	0	34	-1.0	-56.13	294.31	1.71	-54.42
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1)C1CC1	REAL250004815980	0	38	-1.0	-53.97	317.05	3.97	-50.00
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CCC1	REAL250004815981	0	41	-1.0	-57.17	329.67	4.16	-53.01
CCOCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815982	0	38	-1.0	-51.92	322.77	1.87	-50.05
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CCC1	REAL250004815983	0	38	-1.0	-56.26	312.44	3.70	-52.56
C=CCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815984	0	38	-1.0	-53.94	323.07	3.94	-50.00
CCCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CC1	REAL250004815985	0	41	-1.0	-57.53	341.63	4.58	-52.95
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCCC2)CCCC1	REAL250004815986	0	36	-1.0	-57.82	304.61	3.75	-54.07
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)=C1	REAL250004815987	0	36	-1.0	-63.71	314.07	3.77	-59.94
N#CC1(CS(=O)(=O)[N-]C(=O)C=C2CCC2)CCCC1	REAL250004815988	0	36	-1.0	-57.50	305.73	3.83	-53.67
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815989	0	41	-1.0	-55.16	330.74	4.43	-50.73
CC=C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815990	0	35	-1.0	-57.53	297.69	3.21	-54.32
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CCC3)CCCC1	REAL250004815991	0	39	-1.0	-56.36	324.39	4.56	-51.80
CCC(=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1)CC	REAL250004815992	0	41	-1.0	-55.01	337.04	4.56	-50.45
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CC1	REAL250004815993	0	41	-1.0	-57.02	331.47	4.30	-52.72
CC1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)C1	REAL250004815994	0	38	-1.0	-55.48	314.27	3.79	-51.69
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CC1	REAL250004815995	0	35	-1.0	-56.23	297.45	3.30	-52.93
CSC=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815996	0	33	-1.0	-55.12	302.91	2.74	-52.38
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004815997	0	38	-1.0	-55.69	314.80	3.79	-51.90
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CC=CO2)CCCC1	REAL250004815998	0	35	-1.0	-56.16	307.31	2.96	-53.20
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CCC1	REAL250004815999	0	39	-1.0	-56.98	320.85	4.37	-52.61
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816000	0	38	-1.0	-54.98	313.67	3.78	-51.20
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)COC1	REAL250004816001	0	36	-1.0	-51.67	303.75	0.96	-50.71
CC1CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816002	0	41	-1.0	-55.36	325.67	4.19	-51.17
C#CCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816003	0	39	-1.0	-53.69	337.52	4.68	-49.01
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)OC=N1	REAL250004816004	0	34	-1.0	-54.95	299.27	-0.58	-55.53
C#CCOCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816005	0	37	-1.0	-52.66	328.57	2.42	-50.24
CC1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)C1	REAL250004816006	0	41	-1.0	-55.45	331.15	4.33	-51.12
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=CN=C2)CCCC1	REAL250004816007	0	33	-1.0	-51.12	294.09	2.26	-48.86
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCOCC2)CCCC1	REAL250004816008	0	37	-1.0	-56.63	311.25	2.03	-54.60
N#CC1(CS(=O)(=O)[N-]C(=O)C2C=CCCC2)CCCC1	REAL250004816010	0	39	-1.0	-55.17	320.15	4.29	-50.88
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816011	0	35	-1.0	-51.52	305.62	-0.47	-51.99
CC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CC1	REAL250004816013	0	38	-1.0	-53.57	317.77	3.85	-49.72
CCC(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816014	0	40	-1.0	-53.59	323.69	3.83	-49.76
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816015	0	35	-1.0	-56.06	299.13	3.29	-52.77
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)=CO1	REAL250004816016	0	35	-1.0	-59.89	309.56	2.96	-56.93
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=NNC=C2)CCCC1	REAL250004816017	0	35	-1.0	-61.92	305.65	1.27	-60.65
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816018	0	37	-1.0	-52.41	309.72	3.20	-49.21
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=COC=C2)CCCC1	REAL250004816019	0	35	-1.0	-55.03	307.30	2.78	-52.25
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816020	0	35	-1.0	-56.54	299.65	3.31	-53.23
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=NC=N2)CCCC1	REAL250004816021	0	33	-1.0	-55.24	295.73	2.14	-53.10
N#CC1(CS(=O)(=O)[N-]C(=O)C2(F)CCC2)CCCC1	REAL250004816022	0	35	-1.0	-53.45	299.74	3.16	-50.29
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816023	0	34	-1.0	-50.78	298.15	0.99	-49.79
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NC=CS2)CCCC1	REAL250004816024	0	31	-1.0	-56.26	290.63	1.20	-55.06
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816025	0	38	-1.0	-45.48	319.71	3.25	-42.23
N#CC1(CS(=O)(=O)[N-]C(=O)CCC(F)F)CCCC1	REAL250004816026	0	34	-1.0	-52.79	301.42	2.87	-49.92
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816027	0	38	-1.0	-57.76	318.67	3.90	-53.86
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)C1	REAL250004816028	0	41	-1.0	-54.84	328.24	4.03	-50.81
N#CC1(CS(=O)(=O)[N-]C(=O)COC(F)F)CCCC1	REAL250004816029	0	32	-1.0	-54.57	291.58	1.45	-53.12
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)=N1	REAL250004816030	0	34	-1.0	-56.45	302.93	0.28	-56.17
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816031	0	38	-1.0	-56.50	320.52	4.05	-52.45
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC2(F)F)CCCC1	REAL250004816032	0	32	-1.0	-52.59	290.06	2.78	-49.81
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NSC=C2)CCCC1	REAL250004816033	0	31	-1.0	-58.31	289.17	1.59	-56.72
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816034	0	37	-1.0	-92.08	349.29	2.16	-89.92
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816035	0	38	-1.0	-55.59	318.27	3.86	-51.73
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816036	0	38	-1.0	-54.65	316.45	3.44	-51.21
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)CCCC1	REAL250004816037	0	39	-1.0	-56.33	330.75	4.88	-51.45
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816038	0	41	-1.0	-55.49	336.84	4.13	-51.36
CCC1CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816039	0	38	-1.0	-55.20	315.08	4.01	-51.19
N#CCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816040	0	35	-1.0	-88.96	331.06	1.98	-86.98
N#CC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CC1	REAL250004816041	0	36	-1.0	-61.85	314.52	3.43	-58.42
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)=N1	REAL250004816042	0	35	-1.0	-64.79	308.04	1.90	-62.89
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816043	0	41	-1.0	-56.32	342.04	4.84	-51.48
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=CS2)CCCC1	REAL250004816044	0	31	-1.0	-55.99	291.04	1.29	-54.70
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC2CC2)CCCC1	REAL250004816045	0	41	-1.0	-54.09	341.87	4.95	-49.14
CC1CC1CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816046	0	38	-1.0	-54.32	316.83	4.01	-50.31
CN1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)N=N1	REAL250004816047	0	34	-1.0	-58.50	304.25	0.43	-58.07
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816048	0	35	-1.0	-58.51	303.34	3.75	-54.76
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816049	0	39	-1.0	-54.15	331.14	4.12	-50.03
CC(C)(C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1)C1CC1	REAL250004816050	0	41	-1.0	-56.16	330.52	4.29	-51.87
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1)C1CCC1	REAL250004816051	0	41	-1.0	-54.73	333.40	4.47	-50.26
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CC3)CCCC1	REAL250004816052	0	36	-1.0	-56.14	309.52	4.10	-52.04
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CC1F	REAL250004816053	0	35	-1.0	-60.10	301.47	3.40	-56.70
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816054	0	41	-1.0	-54.14	332.87	3.95	-50.19
N#CC1(CS(=O)(=O)[N-]C(=O)C2(F)CC2)CCCC1	REAL250004816055	0	32	-1.0	-52.76	284.41	2.67	-50.09
COC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CC1	REAL250004816056	0	36	-1.0	-54.14	308.07	1.80	-52.34
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC(=O)C2)CCCC1	REAL250004816057	0	37	-1.0	-51.55	313.59	2.83	-48.72
N#CCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816058	0	38	-1.0	-54.11	331.10	3.90	-50.21
N#CC1(CS(=O)(=O)[N-]C(=O)C2(CF)CC2)CCCC1	REAL250004816059	0	35	-1.0	-52.22	302.17	3.38	-48.84
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)CCCC1	REAL250004816060	0	37	-1.0	-57.62	313.42	1.83	-55.79
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CC3C2)CCCC1	REAL250004816061	0	39	-1.0	-55.80	319.83	4.45	-51.35
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816062	0	41	-1.0	-55.72	331.36	4.11	-51.61
CCCC=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816063	0	38	-1.0	-56.16	323.46	3.98	-52.18
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816064	0	35	-1.0	-59.22	306.47	2.79	-56.43
CC(CF)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816065	0	34	-1.0	-49.24	293.77	2.62	-46.62
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)CCCC1	REAL250004816066	0	37	-1.0	-55.09	312.77	2.00	-53.09
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)CCCC1	REAL250004816067	0	39	-1.0	-55.30	321.03	4.47	-50.83
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)CCCC1	REAL250004816068	0	39	-1.0	-55.85	325.23	4.50	-51.35
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816069	0	34	-1.0	-52.90	300.68	2.17	-50.73
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CN=N2)CCCC1	REAL250004816070	0	33	-1.0	-58.62	295.06	1.24	-57.38
COCC=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816071	0	36	-1.0	-57.41	314.17	1.49	-55.92
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816072	0	34	-1.0	-59.73	300.60	2.03	-57.70
CN1N=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)=N1	REAL250004816073	0	33	-1.0	-57.93	297.84	-0.18	-58.11
CC1=COC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)=C1	REAL250004816074	0	35	-1.0	-58.37	308.52	2.83	-55.54
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)NC=N1	REAL250004816075	0	35	-1.0	-56.37	303.33	2.17	-54.20
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816076	0	41	-1.0	-51.58	329.10	4.03	-47.55
N#CC1(CS(=O)(=O)[N-]C(=O)COC2CC2)CCCC1	REAL250004816077	0	36	-1.0	-57.78	311.50	2.84	-54.94
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)CCCC1	REAL250004816078	0	39	-1.0	-55.72	321.23	4.77	-50.95
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NC=CC=N2)CCCC1	REAL250004816079	0	33	-1.0	-65.21	296.36	1.54	-63.67
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CON=C2)CCCC1	REAL250004816080	0	34	-1.0	-52.94	301.55	2.23	-50.71
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)CCCC1	REAL250004816081	0	39	-1.0	-58.70	323.66	4.43	-54.27
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)C=CCC1	REAL250004816082	0	39	-1.0	-55.72	321.96	4.15	-51.57
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816083	0	41	-1.0	-52.74	338.78	4.40	-48.34
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CC=CC1	REAL250004816084	0	39	-1.0	-54.99	321.72	4.14	-50.85
CC1(CCC(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CC1	REAL250004816085	0	41	-1.0	-54.10	336.03	4.54	-49.56
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC2F)CCCC1	REAL250004816086	0	35	-1.0	-59.53	299.06	3.17	-56.36
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)CCCC1	REAL250004816087	0	35	-1.0	-58.15	305.11	3.43	-54.72
CC(C)(CF)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816088	0	37	-1.0	-49.85	312.67	3.13	-46.72
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC=CCO2)CCCC1	REAL250004816089	0	37	-1.0	-58.45	313.32	2.98	-55.47
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816090	0	41	-1.0	-54.12	344.69	4.60	-49.52
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816091	0	33	-1.0	-50.28	298.08	3.05	-47.23
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816092	0	33	-1.0	-62.97	294.02	2.89	-60.08
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816093	0	38	-1.0	-53.61	322.92	3.81	-49.80
CC(=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1)C(C)C	REAL250004816094	0	41	-1.0	-55.67	334.82	4.33	-51.34
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1)=C1CC1	REAL250004816095	0	36	-1.0	-57.73	311.46	4.18	-53.55
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC(F)C2)CCCC1	REAL250004816096	0	35	-1.0	-51.19	299.36	3.21	-47.98
CCC(F)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816097	0	34	-1.0	-53.41	295.21	2.65	-50.76
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)C1	REAL250004816098	0	41	-1.0	-57.08	327.98	4.11	-52.97
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CCO1	REAL250004816099	0	37	-1.0	-55.46	311.21	2.48	-52.98
N#CC1(CS(=O)(=O)[N-]C(=O)CCC(N)=O)CCCC1	REAL250004816100	0	35	-1.0	-54.13	304.94	-1.34	-55.47
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC2F)CCCC1	REAL250004816101	0	32	-1.0	-50.51	284.57	2.72	-47.79
N#CC1(CS(=O)(=O)[N-]C(=O)CN2N=CN=N2)CCCC1	REAL250004816102	0	33	-1.0	-55.83	296.88	1.01	-54.82
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816103	0	41	-1.0	-54.08	340.30	4.58	-49.50
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2CC2)CCCC1	REAL250004816104	0	36	-1.0	-56.39	312.11	4.03	-52.36
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816105	0	39	-1.0	-57.76	327.94	4.74	-53.02
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816106	0	35	-1.0	-56.06	299.13	3.29	-52.77
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816107	0	41	-1.0	-56.33	338.92	4.62	-51.71
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C2)CO3)CCCC1	REAL250004816108	0	37	-1.0	-57.58	310.71	1.78	-55.80
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)CCCC1	REAL250004816109	0	39	-1.0	-54.65	320.56	4.29	-50.36
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC(=O)C2)CCCC1	REAL250004816110	0	37	-1.0	-54.49	317.20	2.99	-51.50
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816111	0	38	-1.0	-47.47	324.71	3.23	-44.24
CCSCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816112	0	35	-1.0	-55.62	311.80	3.16	-52.46
N#CC1(CS(=O)(=O)[N-]C(=O)CC23CC(C2)C3)CCCC1	REAL250004816113	0	39	-1.0	-55.61	321.03	4.50	-51.11
CCC=CC=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816114	0	39	-1.0	-56.59	337.12	4.64	-51.95
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC=CC2)CCCC1	REAL250004816115	0	39	-1.0	-54.72	322.60	4.35	-50.37
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCCOC2)CCCC1	REAL250004816116	0	37	-1.0	-56.37	311.25	2.03	-54.34
C=CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CCC1	REAL250004816117	0	39	-1.0	-56.97	321.67	4.41	-52.56
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3(C#N)CCCC3)C[C@H]12	REAL250004816118	0	39	-1.0	-57.70	325.85	4.43	-53.27
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816119	0	35	-1.0	-57.05	299.49	1.82	-55.23
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)CCCC1	REAL250004816120	0	39	-1.0	-56.44	315.86	4.25	-52.19
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)CCCC1	REAL250004816121	0	32	-1.0	-52.80	290.77	2.77	-50.03
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)CCCC1	REAL250004816122	0	32	-1.0	-53.92	288.63	2.81	-51.11
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3(C#N)CCCC3)C[C@@H]12	REAL250004816123	0	39	-1.0	-58.10	326.53	4.48	-53.62
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C2)OC3)CCCC1	REAL250004816124	0	37	-1.0	-53.74	311.60	1.63	-52.11
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)[C@H]1C	REAL250004816125	0	38	-1.0	-56.82	318.01	3.93	-52.89
N#CC1(CS(=O)(=O)[N-]C(=O)CN2C=NC=N2)CCCC1	REAL250004816126	0	34	-1.0	-59.88	301.57	3.70	-56.18
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250004816128	0	34	-1.0	-57.23	300.61	3.74	-53.49
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)CCCC1	REAL250004816129	0	33	-1.0	-54.73	291.95	-1.80	-56.53
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2CCC2)CCCC1	REAL250004816130	0	39	-1.0	-56.35	328.55	4.56	-51.79
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)O1	REAL250004816131	0	34	-1.0	-55.91	304.00	-0.41	-56.32
CC(=O)[N-]C1=NN=C(S(=O)(=O)[N-]C(=O)C2CC2)S1	REAL250004816132	0	26	-2.0	-102.36	272.47	-3.31	-105.67
CC(=O)NC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC2)S1	REAL250004816132	1	27	-1.0	-57.34	275.79	-2.20	-59.54
CC(=O)[N-]C1=NN=C(S(=O)(=O)[N-]C(C)=O)S1	REAL250004816133	0	22	-2.0	-99.70	241.56	-4.91	-104.61
CC(=O)[N-]S(=O)(=O)C1=NN=C(NC(C)=O)S1	REAL250004816133	1	23	-1.0	-55.95	244.87	-3.79	-59.74
CC(=O)[N-]C1=NN=C(S(=O)(=O)[N-]C(=O)C(C)C)S1	REAL250004816134	0	28	-2.0	-101.40	282.39	-3.43	-104.83
CC(=O)NC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)C)S1	REAL250004816134	1	29	-1.0	-56.72	285.69	-2.30	-59.02
CCCC(=O)[N-]S(=O)(=O)C1=NN=C([N-]C(C)=O)S1	REAL250004816135	0	28	-2.0	-100.67	283.36	-3.33	-104.00
CCCC(=O)[N-]S(=O)(=O)C1=NN=C(NC(C)=O)S1	REAL250004816135	1	29	-1.0	-56.24	286.66	-2.21	-58.45
CCC(=O)[N-]S(=O)(=O)C1=NN=C([N-]C(C)=O)S1	REAL250004816136	0	25	-2.0	-100.30	261.84	-4.10	-104.40
CCC(=O)[N-]S(=O)(=O)C1=NN=C(NC(C)=O)S1	REAL250004816136	1	26	-1.0	-55.99	264.85	-2.96	-58.95
CCCCCCOCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004816137	0	43	-1.0	-51.48	357.13	4.52	-46.96
O=C([N-]S(=O)(=O)CC1CCC1)C1=CC=C(Cl)O1	REAL250004816138	0	28	-1.0	-48.06	273.68	2.07	-45.99
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CC2CCC2)C=N1	REAL250004816139	0	35	-1.0	-55.50	310.21	2.49	-53.01
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)CC1CCC1	REAL250004816140	0	34	-1.0	-48.13	307.96	3.87	-44.26
O=C([N-]S(=O)(=O)CC1CCC1)C1CCOCC1	REAL250004816141	0	35	-1.0	-50.17	289.79	1.29	-48.88
O=C([N-]S(=O)(=O)CC1CCC1)C1=CC=C(F)C(F)=C1	REAL250004816142	0	31	-1.0	-45.31	286.89	3.68	-41.63
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250004816143	0	34	-1.0	-54.10	305.47	3.83	-50.27
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC2CCC2)O1	REAL250004816144	0	35	-1.0	-53.46	311.05	3.66	-49.80
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CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004816607	0	39	-1.0	-56.49	330.51	4.06	-52.43
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COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004816610	0	35	-1.0	-45.97	306.63	-0.85	-46.82
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CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004816616	0	42	-1.0	-49.51	323.22	4.10	-45.41
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CC1CC(C(=O)[N-]S(=O)(=O)CC2CCC2)CCO1	REAL250004816618	0	38	-1.0	-49.21	304.87	1.91	-47.30
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004816619	0	37	-1.0	-50.85	300.25	3.66	-47.19
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O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)CC1CCC1	REAL250004817565	0	38	-1.0	-49.97	316.76	4.61	-45.36
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250004817566	0	37	-1.0	-51.24	319.51	2.25	-48.99
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004817567	0	42	-1.0	-50.24	331.62	4.44	-45.80
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CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004817569	0	41	-1.0	-52.23	335.00	4.97	-47.26
O=C([N-]S(=O)(=O)CC1CCC1)C1CCCC12CCC2	REAL250004817570	0	41	-1.0	-52.75	324.19	4.67	-48.08
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CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)CC3CCC3)CN12	REAL250004817572	0	37	-1.0	-55.12	315.35	3.59	-51.53
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1CC1(F)F	REAL250004817573	0	28	-1.0	-48.39	260.02	2.09	-46.30
CC12CC(CC(=O)[N-]S(=O)(=O)CC3CCC3)(C1)CO2	REAL250004817574	0	39	-1.0	-51.37	319.26	2.31	-49.06
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O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004817576	0	44	-1.0	-52.56	334.35	5.10	-47.46
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCC3)C[C@@H]12	REAL250004817577	0	35	-1.0	-53.28	296.43	3.80	-49.48
O=C(CCC12CCC(CC1)C2)[N-]S(=O)(=O)CC1CCC1	REAL250004817578	0	44	-1.0	-49.31	345.16	5.44	-43.87
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=C1C#N	REAL250004817579	0	34	-1.0	-46.02	309.37	2.63	-43.39
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1CCC(=O)O1	REAL250004817580	0	31	-1.0	-55.77	274.94	2.38	-53.39
O=C([N-]S(=O)(=O)CC1CCC1)C(F)C1CCC1	REAL250004817581	0	34	-1.0	-48.70	289.58	3.23	-45.47
O=C([N-]S(=O)(=O)CC1CCC1)C(F)C1CCOC1	REAL250004817582	0	35	-1.0	-47.64	294.94	1.23	-46.41
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2CCC2)O1	REAL250004817583	0	41	-1.0	-55.18	331.18	3.72	-51.46
O=C([N-]S(=O)(=O)CC1CCC1)C1CC2(CCC2)CO1	REAL250004817584	0	39	-1.0	-54.51	319.89	3.42	-51.09
O=C([N-]S(=O)(=O)CC1CCC1)C1CC2(CC(F)C2)C1	REAL250004817585	0	38	-1.0	-52.23	318.72	4.39	-47.84
O=C([N-]S(=O)(=O)CC1CCC1)C1=CC2=CN=NN2C=C1	REAL250004817586	0	33	-1.0	-47.65	295.61	2.13	-45.52
O=C([N-]S(=O)(=O)CC1CCC1)C12CC(C1)OC2	REAL250004817587	0	33	-1.0	-48.86	280.94	0.95	-47.91
O=C([N-]S(=O)(=O)CC1CCC1)C1=CC=C(CCF)C=C1	REAL250004817588	0	37	-1.0	-53.16	323.68	5.14	-48.02
O=C([N-]S(=O)(=O)CC1CCC1)C1CC2=CSC=C2C1	REAL250004817589	0	35	-1.0	-48.80	309.06	4.16	-44.64
COC1=CN=NC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250004817590	0	33	-1.0	-53.47	294.86	-0.16	-53.63
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004817591	0	34	-1.0	-49.21	300.53	3.49	-45.72
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004817592	0	38	-1.0	-46.51	313.94	0.18	-46.33
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004817593	0	40	-1.0	-50.84	322.84	4.21	-46.63
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004817594	0	35	-1.0	-49.77	287.15	1.12	-48.65
CC1(C)CC(CC(=O)[N-]S(=O)(=O)CC2CCC2)CO1	REAL250004817595	0	41	-1.0	-49.85	332.35	2.69	-47.16
O=C([N-]S(=O)(=O)CC1CCC1)C1CCCCC(=O)C1	REAL250004817596	0	39	-1.0	-49.10	313.03	3.28	-45.82
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004817597	0	36	-1.0	-47.72	314.23	1.51	-46.21
O=C([N-]S(=O)(=O)CC1CCC1)C1CCC2(CCC2)O1	REAL250004817598	0	39	-1.0	-55.69	320.95	3.63	-52.06
CC1CCCC(C(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004817599	0	43	-1.0	-50.14	329.24	4.75	-45.39
O=C([N-]S(=O)(=O)CC1CCC1)C1=CC=C2CCC2=C1	REAL250004817600	0	35	-1.0	-56.83	301.87	4.93	-51.90
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1C[C@@H]1C(F)F	REAL250004817601	0	31	-1.0	-55.54	270.17	2.77	-52.77
O=C([N-]S(=O)(=O)CC1CCC1)C1=NC2=NC=CN2C=C1	REAL250004817602	0	33	-1.0	-59.41	296.60	4.56	-54.85
CC1=NNC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1Cl	REAL250004817603	0	31	-1.0	-46.57	292.17	0.94	-45.63
N#CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC(=O)C1	REAL250004817604	0	31	-1.0	-41.75	285.41	1.70	-40.05
CC12CC(C(=O)[N-]S(=O)(=O)CC3CCC3)(C1)CCO2	REAL250004817605	0	39	-1.0	-50.19	315.11	2.29	-47.90
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004817606	0	37	-1.0	-50.55	312.58	3.23	-47.32
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)CC1CCC1	REAL250004817607	0	36	-1.0	-52.55	302.87	2.86	-49.69
O=C([N-]S(=O)(=O)CC1CCC1)C1CC(C2CCC2)C1	REAL250004817608	0	41	-1.0	-52.02	331.59	5.10	-46.92
O=C([N-]S(=O)(=O)CC1CCC1)C1CCCC2(CCC2)C1	REAL250004817609	0	44	-1.0	-51.67	342.59	5.34	-46.33
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)C=CCCC1	REAL250004817610	0	38	-1.0	-50.41	306.78	4.03	-46.38
O=C([N-]S(=O)(=O)CC1CCC1)C1=CC=CC2=C1COC2	REAL250004817611	0	36	-1.0	-54.88	307.70	2.83	-52.05
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCC2)CCS1	REAL250004817612	0	38	-1.0	-47.74	319.03	4.13	-43.61
O=C([N-]S(=O)(=O)CC1CCC1)C1(C2CCC2)CC1	REAL250004817613	0	38	-1.0	-53.14	309.17	4.44	-48.70
O=C([N-]S(=O)(=O)CC1CCC1)C1(C2=CC=NC=C2)CC1	REAL250004817614	0	37	-1.0	-50.45	312.92	4.19	-46.26
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004817615	0	36	-1.0	-48.74	302.07	3.25	-45.49
COC1CC(CCC(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004817616	0	41	-1.0	-51.04	339.76	2.96	-48.08
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)CC2CCC2)=NO1	REAL250004817617	0	36	-1.0	-54.67	311.70	2.92	-51.75
O=C([N-]S(=O)(=O)CC1CCC1)C1(F)CC2(CCC2)C1	REAL250004817618	0	38	-1.0	-49.05	318.49	4.34	-44.71
O=C([N-]S(=O)(=O)CC1CCC1)C1=NNC=C1C1CCC1	REAL250004817619	0	38	-1.0	-49.81	319.91	2.49	-47.32
O=C([N-]S(=O)(=O)CC1CCC1)C1=C(C2CCC2)C=NN1	REAL250004817619	1	38	-1.0	-49.81	319.91	2.49	-47.32
O=C([N-]S(=O)(=O)CC1CCC1)[C@]12COC[C@H]1C2(F)F	REAL250004817620	0	33	-1.0	-49.15	294.34	1.28	-47.87
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CC1CCC1	REAL250004817621	0	30	-1.0	-54.32	271.54	3.02	-51.30
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004817622	0	38	-1.0	-52.50	315.85	-0.50	-53.00
CCC1=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=CS1	REAL250004817623	0	34	-1.0	-52.23	303.77	3.91	-48.32
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004817624	0	40	0.0	-56.53	321.68	3.62	-52.91
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=NN1C	REAL250004817625	0	40	-1.0	-60.18	340.93	3.22	-56.96
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250004817626	0	40	-1.0	-49.52	338.00	3.83	-45.69
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004817627	0	37	-1.0	-54.51	322.28	3.72	-50.79
O=C([N-]S(=O)(=O)CC1CCC1)C(F)C1CCOCC1	REAL250004817628	0	38	-1.0	-47.54	311.58	1.99	-45.55
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004817629	0	36	-1.0	-49.59	300.40	2.96	-46.63
N#CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC2CC2C1	REAL250004817630	0	36	-1.0	-46.02	303.79	3.56	-42.46
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004817631	0	38	-1.0	-46.78	315.10	-0.04	-46.82
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004817632	0	36	-1.0	-50.62	303.94	0.09	-50.53
CC1CC(CC(=O)[N-]S(=O)(=O)CC2CCC2)C(C)O1	REAL250004817633	0	41	-1.0	-47.59	327.44	2.54	-45.05
O=C([N-]S(=O)(=O)CC1CCC1)C1=COC(Cl)=C1	REAL250004817634	0	28	-1.0	-48.83	273.99	2.08	-46.75
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC2)SC(F)=C1	REAL250004817635	0	31	-1.0	-46.44	288.71	3.24	-43.20
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)[C@@H]1C(F)F	REAL250004817636	0	37	-1.0	-51.91	306.73	4.01	-47.90
O=C([N-]S(=O)(=O)CC1CCC1)C1=CC(C2CC2)=CC=N1	REAL250004817637	0	37	-1.0	-57.00	319.50	3.76	-53.24
COC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C(C)=N1	REAL250004817638	0	36	-1.0	-45.11	312.68	-1.15	-46.26
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004817639	0	39	-1.0	-48.43	329.31	3.65	-44.78
O=C([N-]S(=O)(=O)CC1CCC1)C1C2C3CC1CC32	REAL250004817640	0	36	-1.0	-52.70	294.14	4.10	-48.60
O=C([N-]S(=O)(=O)CC1CCC1)C1CC(N2C=CN=C2)C1	REAL250004817641	0	38	-1.0	-53.47	322.05	4.46	-49.01
O=C([N-]S(=O)(=O)CC1CCC1)C1CCCN2C=NN=C12	REAL250004817642	0	37	-1.0	-60.64	311.03	4.27	-56.37
O=C(C=CC1CCC1)[N-]S(=O)(=O)CC1CCC1	REAL250004817643	0	35	-1.0	-51.65	298.56	3.88	-47.77
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=CN1C	REAL250004817644	0	35	-1.0	-61.58	302.55	3.56	-58.02
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C(F)=C1	REAL250004817645	0	37	-1.0	-57.73	321.63	5.06	-52.67
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004817646	0	40	0.0	-65.51	339.04	3.82	-61.69
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004817647	0	43	0.0	-51.23	335.28	4.13	-47.10
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004817647	1	43	0.0	-51.23	335.28	4.13	-47.10
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004817648	0	38	-1.0	-52.30	324.42	5.51	-46.79
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)O1	REAL250004817649	0	30	-1.0	-50.84	273.33	-1.09	-51.93
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004817650	0	37	-1.0	-49.16	316.32	5.15	-44.01
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=C1	REAL250004817651	0	33	-1.0	-58.49	302.95	1.87	-56.62
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004817652	0	31	-1.0	-61.06	290.40	1.55	-59.51
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004817653	0	31	-1.0	-58.05	280.86	2.04	-56.01
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=C1	REAL250004817654	0	34	-1.0	-61.60	308.15	3.65	-57.95
CC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817655	0	36	-1.0	-56.00	308.74	2.62	-53.38
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CCCCC2)=C1	REAL250004817656	0	40	-1.0	-58.26	332.51	3.80	-54.46
CCCCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817657	0	39	-1.0	-56.16	335.01	3.58	-52.58
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CSC=C2)=C1	REAL250004817658	0	31	-1.0	-60.27	299.31	2.50	-57.77
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)C=CO1	REAL250004817659	0	34	-1.0	-60.23	308.88	2.34	-57.89
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)=C1	REAL250004817660	0	38	-1.0	-58.64	325.71	3.79	-54.85
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004817661	0	31	-1.0	-60.91	290.72	1.54	-59.37
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004817662	0	34	-1.0	-58.03	297.06	2.55	-55.48
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004817663	0	37	-1.0	-57.84	313.57	3.13	-54.71
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CS2)=C1	REAL250004817664	0	31	-1.0	-59.60	299.17	2.58	-57.02
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=C1	REAL250004817665	0	39	-1.0	-55.23	323.54	3.14	-52.09
CCOCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817666	0	34	-1.0	-58.51	305.09	1.60	-56.91
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817667	0	34	-1.0	-58.83	299.94	2.55	-56.28
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817668	0	39	-1.0	-56.41	331.08	3.31	-53.10
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)=C1	REAL250004817669	0	34	-1.0	-60.14	312.55	1.32	-58.82
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)=C1	REAL250004817670	0	38	-1.0	-57.65	324.38	3.68	-53.97
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)=C1	REAL250004817671	0	35	-1.0	-61.28	312.04	3.50	-57.78
CSC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817672	0	34	-1.0	-58.16	312.02	2.26	-55.90
COCCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817673	0	37	-1.0	-57.57	325.68	1.09	-56.48
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817674	0	37	-1.0	-59.07	325.31	2.29	-56.78
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817675	0	35	-1.0	-66.15	313.33	2.11	-64.04
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC2CCCC2)=C1	REAL250004817676	0	40	-1.0	-57.50	333.55	3.89	-53.61
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004817677	0	34	-1.0	-58.69	302.24	2.71	-55.98
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817678	0	39	-1.0	-55.78	325.03	3.82	-51.96
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)O1	REAL250004817679	0	34	-1.0	-61.93	312.32	2.37	-59.56
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)OC=C1	REAL250004817680	0	34	-1.0	-61.67	308.29	2.23	-59.44
CSCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817681	0	31	-1.0	-56.93	293.57	1.68	-55.25
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817682	0	36	-1.0	-56.89	309.18	2.55	-54.34
CSCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817683	0	34	-1.0	-54.21	315.25	2.49	-51.72
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004817684	0	36	-1.0	-57.06	310.94	2.45	-54.61
CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817685	0	33	-1.0	-56.25	291.06	1.91	-54.34
CCCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817686	0	36	-1.0	-56.31	313.51	2.80	-53.51
CCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817687	0	33	-1.0	-56.30	291.84	2.02	-54.28
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004817688	0	34	-1.0	-56.86	301.28	2.80	-54.06
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1)C1CC1	REAL250004817689	0	38	-1.0	-59.02	327.94	4.00	-55.02
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)=C1	REAL250004817690	0	38	-1.0	-60.69	325.78	3.86	-56.83
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817691	0	34	-1.0	-58.59	303.46	1.33	-57.26
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817692	0	40	-1.0	-58.65	343.02	4.10	-54.55
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817693	0	34	-1.0	-58.59	303.46	1.33	-57.26
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)=C1	REAL250004817694	0	40	-1.0	-56.52	338.23	4.08	-52.44
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817695	0	37	-1.0	-58.88	325.36	2.33	-56.55
CCCOCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817696	0	37	-1.0	-58.34	326.59	2.40	-55.94
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817697	0	37	-1.0	-59.01	320.12	2.02	-56.99
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)=C1	REAL250004817698	0	34	-1.0	-54.55	307.08	1.79	-52.76
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817699	0	39	-1.0	-57.95	325.17	2.93	-55.02
COC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817700	0	37	-1.0	-58.36	323.32	1.87	-56.49
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817701	0	37	-1.0	-59.60	321.52	3.43	-56.17
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)N=CO1	REAL250004817702	0	33	-1.0	-62.54	304.80	-1.09	-63.63
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)=C1	REAL250004817703	0	40	-1.0	-58.86	332.90	3.64	-55.22
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004817704	0	30	-1.0	-62.34	285.23	-1.94	-64.28
COCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817705	0	37	-1.0	-54.54	323.89	1.01	-53.53
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817706	0	35	-1.0	-58.62	317.99	2.17	-56.45
C=CCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817707	0	34	-1.0	-55.99	304.82	2.58	-53.41
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004817708	0	37	-1.0	-56.53	323.46	3.59	-52.94
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817709	0	39	-1.0	-56.42	325.08	3.11	-53.31
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817710	0	37	-1.0	-60.39	316.79	1.78	-58.61
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817711	0	39	-1.0	-57.12	330.68	3.31	-53.81
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004817712	0	35	-1.0	-57.39	305.88	3.03	-54.36
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004817713	0	37	-1.0	-57.35	318.25	3.32	-54.03
CCC=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817714	0	34	-1.0	-58.82	305.19	2.62	-56.20
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)CC1	REAL250004817715	0	37	-1.0	-59.86	323.13	3.24	-56.62
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CCC2CCC2)=C1	REAL250004817716	0	40	-1.0	-56.81	340.07	4.10	-52.71
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004817717	0	33	-1.0	-59.01	298.10	1.13	-57.88
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=C1	REAL250004817718	0	37	-1.0	-57.50	320.36	3.35	-54.15
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)CCC1	REAL250004817719	0	40	-1.0	-59.81	334.25	3.55	-56.26
CCOCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817720	0	37	-1.0	-54.40	326.04	1.29	-53.11
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=C1	REAL250004817721	0	37	-1.0	-59.21	316.24	3.11	-56.10
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817722	0	37	-1.0	-56.11	326.32	3.36	-52.75
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)CC1	REAL250004817723	0	40	-1.0	-60.24	344.91	3.98	-56.26
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004817724	0	35	-1.0	-60.72	308.39	3.14	-57.58
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)=C1	REAL250004817725	0	35	-1.0	-66.75	317.31	3.15	-63.60
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004817726	0	35	-1.0	-60.63	309.52	3.26	-57.37
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817727	0	40	-1.0	-58.48	334.53	3.90	-54.58
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817728	0	34	-1.0	-59.66	300.94	2.62	-57.04
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=C1	REAL250004817729	0	38	-1.0	-59.53	328.17	3.98	-55.55
CCC(=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1)CC	REAL250004817730	0	40	-1.0	-58.51	340.28	4.05	-54.46
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)=C1	REAL250004817731	0	40	-1.0	-60.14	335.32	3.79	-56.35
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=C1	REAL250004817732	0	37	-1.0	-58.03	316.81	3.14	-54.89
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004817733	0	34	-1.0	-58.67	300.56	2.71	-55.96
CSC=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817734	0	32	-1.0	-57.93	306.00	2.17	-55.76
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=C1	REAL250004817735	0	37	-1.0	-58.20	317.46	3.25	-54.95
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=C1	REAL250004817736	0	34	-1.0	-58.78	311.11	2.37	-56.41
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)CCC1	REAL250004817737	0	38	-1.0	-60.87	325.36	3.84	-57.03
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=C1	REAL250004817738	0	37	-1.0	-58.22	317.46	3.25	-54.97
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=C1	REAL250004817739	0	35	-1.0	-54.08	307.52	0.38	-53.70
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CCCC2C)=C1	REAL250004817740	0	40	-1.0	-58.75	329.42	3.64	-55.11
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817741	0	38	-1.0	-56.20	340.79	4.10	-52.10
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)OC=N1	REAL250004817742	0	33	-1.0	-58.11	303.08	-1.14	-59.25
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817743	0	36	-1.0	-55.18	331.82	1.83	-53.35
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)=C1	REAL250004817744	0	40	-1.0	-58.37	334.01	3.76	-54.61
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=C1	REAL250004817745	0	32	-1.0	-52.90	297.89	1.67	-51.23
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)=C1	REAL250004817746	0	36	-1.0	-59.26	315.04	1.46	-57.80
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817747	0	38	-1.0	-58.40	341.12	4.27	-54.13
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=C1	REAL250004817748	0	38	-1.0	-58.29	324.13	3.70	-54.59
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817749	0	34	-1.0	-54.56	308.89	-1.06	-55.62
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817750	0	35	-1.0	-57.55	319.29	3.32	-54.23
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=C1	REAL250004817751	0	37	-1.0	-56.77	321.28	3.30	-53.47
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817752	0	39	-1.0	-56.15	326.97	3.28	-52.87
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004817753	0	34	-1.0	-58.69	302.24	2.71	-55.98
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)=CO1	REAL250004817754	0	34	-1.0	-60.80	312.79	2.36	-58.44
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=C1	REAL250004817755	0	34	-1.0	-64.75	309.42	0.70	-64.05
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817756	0	36	-1.0	-56.97	317.61	2.56	-54.41
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=C1	REAL250004817757	0	34	-1.0	-58.02	311.09	2.20	-55.82
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004817758	0	34	-1.0	-58.67	302.23	2.71	-55.96
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=C1	REAL250004817759	0	32	-1.0	-58.56	298.82	1.56	-57.00
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1	REAL250004817760	0	34	-1.0	-57.03	303.53	2.58	-54.45
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)=C1	REAL250004817761	0	33	-1.0	-50.77	301.93	0.40	-50.37
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)=C1	REAL250004817762	0	37	-1.0	-48.70	322.82	2.76	-45.94
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CCC(F)F)=C1	REAL250004817763	0	33	-1.0	-55.15	304.67	2.29	-52.86
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817764	0	37	-1.0	-60.09	321.92	3.32	-56.77
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)=C1	REAL250004817765	0	40	-1.0	-58.40	332.04	3.47	-54.93
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)COC(F)F)=C1	REAL250004817766	0	31	-1.0	-56.42	294.83	0.99	-55.43
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)=C1	REAL250004817767	0	33	-1.0	-59.60	306.73	-0.33	-59.93
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817768	0	37	-1.0	-58.71	323.81	3.47	-55.24
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=C1	REAL250004817769	0	31	-1.0	-55.62	293.86	2.19	-53.43
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817770	0	36	-1.0	-60.84	331.09	2.83	-58.01
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817771	0	37	-1.0	-58.68	321.52	3.33	-55.35
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817772	0	37	-1.0	-57.26	319.53	2.85	-54.41
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=C1	REAL250004817773	0	38	-1.0	-59.04	334.54	4.30	-54.74
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817774	0	40	-1.0	-57.58	340.10	3.54	-54.04
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817775	0	37	-1.0	-58.28	318.17	3.48	-54.80
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CCCC#N)=C1	REAL250004817776	0	34	-1.0	-59.20	312.86	2.53	-56.67
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=C1	REAL250004817777	0	35	-1.0	-64.25	318.35	2.88	-61.37
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)=C1	REAL250004817778	0	34	-1.0	-68.38	311.84	1.30	-67.08
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817779	0	40	-1.0	-58.69	345.14	4.27	-54.42
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CCCC2CC2)=C1	REAL250004817780	0	40	-1.0	-56.55	344.96	4.37	-52.18
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC2CC2C)=C1	REAL250004817781	0	37	-1.0	-57.25	322.66	3.47	-53.78
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)=C1	REAL250004817782	0	33	-1.0	-62.70	307.34	-0.18	-62.88
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)=C1	REAL250004817783	0	34	-1.0	-59.17	307.12	3.16	-56.01
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817784	0	38	-1.0	-56.10	334.40	3.53	-52.57
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)=C1	REAL250004817785	0	40	-1.0	-58.77	334.31	3.71	-55.06
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)=C1	REAL250004817786	0	40	-1.0	-57.81	337.20	3.91	-53.90
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004817787	0	35	-1.0	-59.19	313.31	3.51	-55.68
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=C1	REAL250004817788	0	34	-1.0	-62.70	305.25	2.83	-59.87
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817789	0	40	-1.0	-57.07	335.97	3.40	-53.67
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004817790	0	31	-1.0	-56.71	287.69	2.08	-54.63
COC1(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)CC1	REAL250004817791	0	35	-1.0	-58.52	313.05	0.94	-57.58
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=C1	REAL250004817792	0	36	-1.0	-55.07	317.37	2.24	-52.83
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CCCCC#N)=C1	REAL250004817793	0	37	-1.0	-56.87	334.36	3.31	-53.56
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1	REAL250004817794	0	34	-1.0	-61.60	304.91	3.10	-58.50
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=C1	REAL250004817795	0	36	-1.0	-59.56	317.12	1.24	-58.32
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=C1	REAL250004817796	0	38	-1.0	-58.09	324.65	3.88	-54.21
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)=C1	REAL250004817797	0	40	-1.0	-59.44	333.79	3.50	-55.94
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817798	0	37	-1.0	-58.59	326.69	3.40	-55.19
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817799	0	34	-1.0	-60.65	309.74	2.22	-58.43
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(C)CF)=C1	REAL250004817800	0	33	-1.0	-51.49	297.04	2.03	-49.46
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=C1	REAL250004817801	0	36	-1.0	-58.00	316.52	1.42	-56.58
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=C1	REAL250004817802	0	38	-1.0	-58.03	324.77	3.88	-54.15
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=C1	REAL250004817803	0	38	-1.0	-57.77	329.60	3.92	-53.85
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817804	0	33	-1.0	-54.04	304.45	1.60	-52.44
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=C1	REAL250004817805	0	32	-1.0	-62.94	298.85	0.66	-62.28
COCC=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817806	0	35	-1.0	-59.47	317.45	0.90	-58.57
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817807	0	33	-1.0	-63.61	303.70	1.45	-62.16
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)=C1	REAL250004817808	0	32	-1.0	-60.86	301.65	-0.77	-61.63
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)=C1	REAL250004817809	0	34	-1.0	-61.44	312.30	2.24	-59.20
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)NC=N1	REAL250004817810	0	34	-1.0	-57.65	307.27	1.60	-56.05
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817811	0	40	-1.0	-54.83	332.20	3.54	-51.29
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004817812	0	35	-1.0	-59.65	315.29	2.39	-57.26
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=C1	REAL250004817813	0	38	-1.0	-58.68	325.20	4.24	-54.44
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=C1	REAL250004817814	0	32	-1.0	-67.80	299.45	0.94	-66.86
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)=C1	REAL250004817815	0	33	-1.0	-55.51	305.34	1.64	-53.87
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=C1	REAL250004817816	0	38	-1.0	-60.71	326.44	3.83	-56.88
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)=C1	REAL250004817817	0	38	-1.0	-58.92	325.80	3.56	-55.36
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817818	0	40	-1.0	-56.61	341.23	3.85	-52.76
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)=C1	REAL250004817819	0	38	-1.0	-57.94	325.32	3.57	-54.37
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)=C1	REAL250004817820	0	40	-1.0	-56.76	339.81	3.95	-52.81
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CCC2F)=C1	REAL250004817821	0	34	-1.0	-56.74	303.70	2.63	-54.11
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1	REAL250004817822	0	34	-1.0	-61.10	308.89	2.85	-58.25
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=C1	REAL250004817823	0	36	-1.0	-51.69	315.94	2.53	-49.16
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)=C1	REAL250004817824	0	36	-1.0	-59.77	316.58	2.51	-57.26
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817825	0	40	-1.0	-56.28	347.67	4.01	-52.27
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1	REAL250004817826	0	32	-1.0	-52.64	302.03	2.46	-50.18
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1	REAL250004817827	0	32	-1.0	-65.19	297.85	2.34	-62.85
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817828	0	37	-1.0	-56.29	326.27	3.25	-53.04
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1)C(C)C	REAL250004817829	0	40	-1.0	-58.84	337.91	3.82	-55.02
CC(C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1)=C1CC1	REAL250004817830	0	35	-1.0	-60.53	315.24	3.58	-56.95
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1	REAL250004817831	0	34	-1.0	-55.32	303.69	2.63	-52.69
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817832	0	33	-1.0	-54.78	298.31	2.07	-52.71
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)=C1	REAL250004817833	0	40	-1.0	-59.26	331.23	3.51	-55.75
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)CCO1	REAL250004817834	0	36	-1.0	-58.76	315.00	1.94	-56.82
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=C1	REAL250004817835	0	34	-1.0	-57.69	308.19	-1.92	-59.61
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004817836	0	31	-1.0	-61.85	287.07	2.10	-59.75
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)=C1	REAL250004817837	0	32	-1.0	-57.39	300.67	0.42	-56.97
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817838	0	40	-1.0	-56.52	343.46	3.98	-52.54
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004817839	0	35	-1.0	-59.17	315.90	3.44	-55.73
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817840	0	38	-1.0	-60.19	331.69	4.15	-56.04
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004817841	0	34	-1.0	-58.69	302.24	2.71	-55.98
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817842	0	40	-1.0	-59.04	342.70	4.03	-55.01
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=C1	REAL250004817843	0	36	-1.0	-61.87	314.66	1.19	-60.68
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=C1	REAL250004817844	0	38	-1.0	-57.65	324.28	3.68	-53.97
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=C1	REAL250004817845	0	36	-1.0	-57.06	320.99	2.40	-54.66
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)=C1	REAL250004817846	0	37	-1.0	-49.69	327.98	2.64	-47.05
CCSCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817847	0	34	-1.0	-57.32	315.04	2.57	-54.75
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=C1	REAL250004817848	0	38	-1.0	-58.24	324.58	3.96	-54.28
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817849	0	38	-1.0	-59.11	340.36	4.06	-55.05
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=C1	REAL250004817850	0	38	-1.0	-57.54	326.38	3.78	-53.76
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CCCOC2)=C1	REAL250004817851	0	36	-1.0	-58.99	315.04	1.46	-57.53
C=CC1(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)CCC1	REAL250004817852	0	38	-1.0	-59.46	325.55	3.83	-55.63
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)=C1	REAL250004817853	0	38	-1.0	-60.33	328.97	3.84	-56.49
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817854	0	34	-1.0	-58.96	303.29	1.34	-57.62
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=C1	REAL250004817855	0	38	-1.0	-58.43	323.51	3.78	-54.65
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=C1	REAL250004817856	0	31	-1.0	-56.01	292.52	2.23	-53.78
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=C1	REAL250004817857	0	31	-1.0	-56.57	292.35	2.24	-54.33
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)=C1	REAL250004817858	0	38	-1.0	-60.98	330.31	3.88	-57.10
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=C1	REAL250004817859	0	36	-1.0	-56.25	314.57	1.05	-55.20
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=C1	REAL250004817860	0	37	-1.0	-57.60	310.51	3.26	-54.34
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)=C1	REAL250004817861	0	33	-1.0	-61.86	305.37	3.12	-58.74
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817862	0	33	-1.0	-60.31	310.87	2.13	-58.18
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250004817863	0	33	-1.0	-59.85	303.73	3.20	-56.65
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004817864	0	32	-1.0	-54.77	294.97	-2.39	-57.16
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=C1	REAL250004817865	0	38	-1.0	-59.13	332.34	3.98	-55.15
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)O1	REAL250004817866	0	33	-1.0	-58.45	307.11	-1.01	-59.46
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004817867	0	37	-1.0	-51.17	314.93	2.20	-48.97
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004817868	0	40	-1.0	-51.17	327.78	2.72	-48.45
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004817869	0	40	-1.0	-51.98	330.38	2.74	-49.24
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004817870	0	40	-1.0	-51.86	332.94	2.89	-48.97
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(C)=O	REAL250004817871	0	33	-1.0	-49.12	280.76	0.62	-48.50
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004817872	0	39	-1.0	-49.84	321.59	2.10	-47.74
CCCC(=O)[N-]S(=O)(=O)C1=C(CC)N(C)N=C1CC	REAL250004817873	0	39	-1.0	-49.61	322.54	2.20	-47.41
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004817874	0	40	-1.0	-50.25	331.98	2.97	-47.28
C=CCCC(=O)[N-]S(=O)(=O)C1=C(CC)N(C)N=C1CC	REAL250004817875	0	40	-1.0	-49.47	335.36	2.76	-46.71
CCC=CC(=O)[N-]S(=O)(=O)C1=C(CC)N(C)N=C1CC	REAL250004817876	0	40	-1.0	-52.22	335.72	2.80	-49.42
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(CC)N(C)N=C1CC	REAL250004817877	0	40	-1.0	-53.00	331.48	2.80	-50.20
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004817878	0	40	-1.0	-51.48	333.42	2.89	-48.59
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004817879	0	40	-1.0	-51.83	332.94	2.89	-48.94
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004817880	0	40	-1.0	-51.85	332.94	2.89	-48.96
CCC(=O)[N-]S(=O)(=O)C1=C(CC)N(C)N=C1CC	REAL250004817881	0	36	-1.0	-49.34	301.05	1.43	-47.91
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004817882	0	40	-1.0	-51.83	332.94	2.89	-48.94
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1=CC=CN=C1	REAL250004817883	0	29	-1.0	-50.51	282.07	1.65	-48.86
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1=CC=CO1	REAL250004817884	0	27	-1.0	-52.78	269.51	1.32	-51.46
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1CC1	REAL250004817885	0	27	-1.0	-49.89	259.98	1.80	-48.09
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1=CC=CC=C1	REAL250004817886	0	30	-1.0	-53.67	287.10	3.41	-50.26
CC(C)CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817887	0	32	-1.0	-47.76	287.69	2.35	-45.41
CCCCCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817888	0	35	-1.0	-48.29	313.96	3.34	-44.95
CC1=C(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C=CO1	REAL250004817889	0	30	-1.0	-51.86	287.83	2.07	-49.79
O=C(CC1C=CCC1)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817890	0	34	-1.0	-50.25	304.82	3.52	-46.73
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1=COC=C1	REAL250004817891	0	27	-1.0	-53.99	269.83	1.31	-52.68
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1CCC1	REAL250004817892	0	30	-1.0	-49.96	275.65	2.28	-47.68
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1CCCC1	REAL250004817893	0	33	-1.0	-49.72	292.52	2.88	-46.84
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817894	0	35	-1.0	-46.37	302.65	2.81	-43.56
CCOCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817895	0	30	-1.0	-51.36	284.04	1.23	-50.13
CC(C)=CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817896	0	30	-1.0	-50.18	278.94	2.27	-47.91
CC(C)CCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817897	0	35	-1.0	-48.46	310.02	3.08	-45.38
CN1C=C(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C=N1	REAL250004817898	0	30	-1.0	-52.08	291.50	1.11	-50.97
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1CC=CCC1	REAL250004817899	0	34	-1.0	-49.23	303.48	3.45	-45.78
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817900	0	31	-1.0	-54.65	291.17	3.27	-51.38
CSC(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817901	0	30	-1.0	-50.72	291.07	2.03	-48.69
COCCCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817902	0	33	-1.0	-50.14	304.63	0.85	-49.29
CCOC(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817903	0	33	-1.0	-52.09	304.26	1.94	-50.15
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817904	0	31	-1.0	-58.28	292.44	1.86	-56.42
CC1CC1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817905	0	30	-1.0	-50.33	281.36	2.47	-47.86
CCC(CC)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817906	0	35	-1.0	-48.25	303.98	3.59	-44.66
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)O1	REAL250004817907	0	30	-1.0	-53.28	291.43	2.14	-51.14
CC1=C(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)OC=C1	REAL250004817908	0	30	-1.0	-52.71	287.40	1.96	-50.75
CSCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817909	0	27	-1.0	-49.63	272.52	1.44	-48.19
CCC(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817910	0	32	-1.0	-49.00	288.14	2.31	-46.69
CSCCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817911	0	30	-1.0	-46.28	294.20	2.25	-44.03
CC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817912	0	32	-1.0	-49.24	289.89	2.22	-47.02
CC(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817913	0	29	-1.0	-48.54	270.01	1.68	-46.86
CCCCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817914	0	32	-1.0	-48.43	292.46	2.56	-45.87
CCCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817915	0	29	-1.0	-48.30	270.96	1.78	-46.52
O=C(CC1CC1)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817916	0	30	-1.0	-48.72	280.40	2.55	-46.17
CC(=CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C1CC1	REAL250004817917	0	34	-1.0	-50.16	307.06	3.71	-46.45
O=C(C=C1CCCC1)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817918	0	34	-1.0	-52.03	304.89	3.60	-48.43
COC(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817919	0	30	-1.0	-51.58	282.41	0.98	-50.60
COC(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817920	0	30	-1.0	-51.58	282.41	0.98	-50.60
CC(C)OCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817921	0	33	-1.0	-51.63	304.31	1.97	-49.66
CCCOCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817922	0	33	-1.0	-51.24	305.54	2.03	-49.21
CCC(OC)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817923	0	33	-1.0	-50.25	303.46	1.85	-48.40
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817924	0	30	-1.0	-48.94	286.02	1.57	-47.37
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817925	0	35	-1.0	-50.15	304.12	2.71	-47.44
COC(C)CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817926	0	33	-1.0	-50.06	302.27	1.57	-48.49
CCC=C(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817927	0	33	-1.0	-51.83	300.47	3.21	-48.62
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1=COC=N1	REAL250004817928	0	26	-1.0	-53.29	264.35	-2.17	-55.46
COCC(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817929	0	33	-1.0	-46.74	302.85	0.77	-45.97
C=CCOCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817930	0	31	-1.0	-51.65	296.94	1.81	-49.84
C=CCCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817931	0	30	-1.0	-48.02	283.77	2.34	-45.68
O=C(CCC1CC1)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817932	0	33	-1.0	-48.42	302.58	3.34	-45.08
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817933	0	35	-1.0	-48.18	304.03	2.84	-45.34
COC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817934	0	33	-1.0	-53.06	295.91	1.42	-51.64
CCCC(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817935	0	35	-1.0	-49.23	309.62	3.08	-46.15
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1CC=CC1	REAL250004817936	0	31	-1.0	-49.13	285.00	2.79	-46.34
O=C(CC1CCC1)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817937	0	33	-1.0	-48.97	297.37	3.08	-45.89
CCC=CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817938	0	30	-1.0	-50.66	284.13	2.39	-48.27
CCC1(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CC1	REAL250004817939	0	33	-1.0	-51.30	302.52	3.00	-48.30
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1=COCC1	REAL250004817940	0	29	-1.0	-50.91	277.22	0.88	-50.03
CC(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C1CC1	REAL250004817941	0	33	-1.0	-48.45	299.96	3.13	-45.32
CCOCCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817942	0	33	-1.0	-46.53	304.99	1.05	-45.48
CC1(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CCC1	REAL250004817943	0	33	-1.0	-50.72	294.82	2.82	-47.90
C=CCCCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817944	0	33	-1.0	-48.31	305.27	3.12	-45.19
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1=CCCC1	REAL250004817945	0	31	-1.0	-52.34	287.51	2.92	-49.42
CN1C=CC(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)=C1	REAL250004817946	0	31	-1.0	-57.86	296.27	2.94	-54.92
O=C(C=C1CCC1)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817947	0	31	-1.0	-51.86	288.63	2.99	-48.87
CC=C(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817948	0	30	-1.0	-51.83	279.89	2.39	-49.44
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1CC12CCC2	REAL250004817949	0	34	-1.0	-50.84	307.29	3.72	-47.12
CC1CC(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C1	REAL250004817950	0	33	-1.0	-49.95	297.19	2.95	-47.00
CC1(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CC1	REAL250004817951	0	30	-1.0	-50.42	279.68	2.48	-47.94
CSC=CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817952	0	28	-1.0	-49.35	285.12	1.92	-47.43
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817953	0	33	-1.0	-49.49	296.59	2.95	-46.54
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817954	0	30	-1.0	-50.68	290.22	2.13	-48.55
CC1=C(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CCC1	REAL250004817955	0	34	-1.0	-52.29	305.73	3.60	-48.69
CC1(C)CC1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817956	0	33	-1.0	-49.48	296.58	2.95	-46.53
CC1(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)COC1	REAL250004817957	0	31	-1.0	-51.75	286.43	0.13	-51.62
C#CCCCCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817958	0	34	-1.0	-48.19	319.74	3.86	-44.33
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1=CN=CN=C1	REAL250004817959	0	28	-1.0	-46.00	277.00	1.43	-44.57
CC#CCCCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817960	0	34	-1.0	-50.90	320.07	4.04	-46.86
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1C=CCCC1	REAL250004817961	0	34	-1.0	-49.67	303.12	3.45	-46.22
CC(=O)NCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817962	0	30	-1.0	-46.34	288.14	-1.31	-47.65
C#CCCCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817963	0	31	-1.0	-50.07	298.24	3.08	-46.99
CC1(CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CC1	REAL250004817964	0	33	-1.0	-48.18	300.39	3.02	-45.16
CCC(C)CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817965	0	35	-1.0	-47.97	305.92	3.01	-44.96
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817966	0	30	-1.0	-50.34	281.36	2.47	-47.87
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)=CO1	REAL250004817967	0	30	-1.0	-54.11	291.74	2.14	-51.97
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817968	0	30	-1.0	-56.17	288.55	0.45	-55.72
CC(C)C(F)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817969	0	32	-1.0	-48.70	296.00	2.33	-46.37
O=C(CC1=COC=C1)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817970	0	30	-1.0	-49.82	290.21	1.96	-47.86
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817971	0	30	-1.0	-50.34	281.36	2.47	-47.87
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1=CC=NC=N1	REAL250004817972	0	28	-1.0	-49.81	277.93	1.31	-48.50
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1(F)CCC1	REAL250004817973	0	30	-1.0	-47.86	282.62	2.34	-45.52
O=C(CCC(F)F)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817974	0	29	-1.0	-47.58	283.62	2.05	-45.53
CC=C(CC)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817975	0	33	-1.0	-52.00	300.86	3.08	-48.92
O=C(COC(F)F)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817976	0	27	-1.0	-49.29	273.78	0.63	-48.66
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817977	0	33	-1.0	-50.57	302.76	3.24	-47.33
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1CC1(F)F	REAL250004817978	0	27	-1.0	-47.91	272.98	1.95	-45.96
CCC(C)=CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817979	0	33	-1.0	-49.78	300.63	3.04	-46.74
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817980	0	33	-1.0	-49.07	298.65	2.62	-46.45
O=C([N-]S(=O)(=O)CCCC(F)(F)F)[C@H]1C[C@@H]1C1CC1	REAL250004817981	0	34	-1.0	-50.88	313.66	4.04	-46.84
CCC1CC1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817982	0	33	-1.0	-49.53	297.29	3.18	-46.35
N#CCCCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817983	0	30	-1.0	-52.38	291.81	2.30	-50.08
N#CC1(CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CC1	REAL250004817984	0	31	-1.0	-56.64	297.45	2.60	-54.04
CN1C=CC(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)=N1	REAL250004817985	0	30	-1.0	-59.18	290.95	1.08	-58.10
CC1CC1CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817986	0	33	-1.0	-49.06	301.78	3.22	-45.84
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817987	0	30	-1.0	-53.04	286.21	2.93	-50.11
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817988	0	34	-1.0	-48.45	313.35	3.30	-45.15
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1CC12CC2	REAL250004817989	0	31	-1.0	-50.71	292.42	3.27	-47.44
CC1(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CC1F	REAL250004817990	0	30	-1.0	-54.63	284.37	2.57	-52.06
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1(F)CC1	REAL250004817991	0	27	-1.0	-47.60	266.64	1.86	-45.74
COC1(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CC1	REAL250004817992	0	31	-1.0	-48.29	290.07	1.03	-47.26
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1(CF)CC1	REAL250004817993	0	30	-1.0	-52.50	283.87	2.88	-49.62
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1CC2CC2C1	REAL250004817994	0	34	-1.0	-49.33	301.95	3.56	-45.77
CCCC=CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817995	0	33	-1.0	-50.45	305.63	3.17	-47.28
CC1=COC=C1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817996	0	30	-1.0	-53.49	288.69	1.97	-51.52
CC(CF)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004817997	0	29	-1.0	-43.98	275.80	1.79	-42.19
O=C([N-]S(=O)(=O)CCCC(F)(F)F)[C@H]1C[C@H]2C[C@H]2C1	REAL250004817998	0	34	-1.0	-49.87	303.89	3.63	-46.24
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1CC2(CC2)C1	REAL250004817999	0	34	-1.0	-50.27	308.12	3.66	-46.61
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1=CC=CN=N1	REAL250004818000	0	28	-1.0	-53.49	277.97	0.41	-53.08
COCC=CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818001	0	31	-1.0	-51.83	296.40	0.67	-51.16
CC1=COC(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)=C1	REAL250004818002	0	30	-1.0	-52.94	291.41	2.01	-50.93
CC1=C(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)NC=N1	REAL250004818003	0	30	-1.0	-51.07	286.22	1.34	-49.73
O=C(COC1CC1)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818004	0	31	-1.0	-52.34	294.40	2.02	-50.32
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1(C2CC2)CC1	REAL250004818005	0	34	-1.0	-50.27	304.15	3.95	-46.32
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1=NC=CC=N1	REAL250004818006	0	28	-1.0	-59.44	278.56	0.71	-58.73
O=C([N-]S(=O)(=O)CCCC(F)(F)F)[C@]12C[C@H]1CCC2	REAL250004818007	0	34	-1.0	-52.43	305.43	3.59	-48.84
CC1(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C=CCC1	REAL250004818008	0	34	-1.0	-50.28	304.86	3.32	-46.96
CC1(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CC=CC1	REAL250004818009	0	34	-1.0	-49.63	304.62	3.31	-46.32
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1CCC1F	REAL250004818010	0	30	-1.0	-53.52	280.63	2.38	-51.14
O=C([N-]S(=O)(=O)CCCC(F)(F)F)[C@@H]1C[C@H]1CF	REAL250004818011	0	30	-1.0	-50.89	287.95	2.60	-48.29
CC(C)(CF)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818012	0	32	-1.0	-44.33	294.89	2.30	-42.03
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818013	0	28	-1.0	-44.82	280.97	2.22	-42.60
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818014	0	28	-1.0	-57.47	276.95	2.06	-55.41
C=C(C)CCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818015	0	33	-1.0	-48.06	305.12	2.99	-45.07
CC(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)=C1CC1	REAL250004818016	0	31	-1.0	-52.32	294.36	3.36	-48.96
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1CC(F)C1	REAL250004818017	0	30	-1.0	-45.99	282.26	2.38	-43.61
CCC(F)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818018	0	29	-1.0	-47.73	277.43	1.83	-45.90
NC(=O)CCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818019	0	30	-1.0	-48.85	287.14	-2.16	-51.01
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1CC1F	REAL250004818020	0	27	-1.0	-45.26	266.77	1.89	-43.37
O=C(C=CC1CC1)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818021	0	31	-1.0	-51.00	295.03	3.20	-47.80
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818022	0	34	-1.0	-52.26	310.82	3.92	-48.34
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818023	0	30	-1.0	-50.34	281.36	2.47	-47.87
O=C([N-]S(=O)(=O)CCCC(F)(F)F)[C@@H]1CC=CCC1	REAL250004818024	0	34	-1.0	-49.25	303.47	3.45	-45.80
CCSCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818025	0	30	-1.0	-49.94	293.99	2.34	-47.60
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818026	0	34	-1.0	-49.89	303.06	3.70	-46.19
CCC=CC=CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818027	0	34	-1.0	-50.95	319.31	3.82	-47.13
O=C(CC1CC=CC1)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818028	0	34	-1.0	-49.18	305.50	3.53	-45.65
C=CC1(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CCC1	REAL250004818029	0	34	-1.0	-51.23	304.53	3.59	-47.64
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C[C@H]12	REAL250004818030	0	34	-1.0	-51.82	308.09	3.62	-48.20
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818031	0	30	-1.0	-51.59	282.41	0.98	-50.61
O=C([N-]S(=O)(=O)CCCC(F)(F)F)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004818032	0	34	-1.0	-50.76	298.75	3.41	-47.35
O=C([N-]S(=O)(=O)CCCC(F)(F)F)[C@@H]1CC1(F)F	REAL250004818033	0	27	-1.0	-47.94	272.98	1.95	-45.99
O=C([N-]S(=O)(=O)CCCC(F)(F)F)[C@H]1CC1(F)F	REAL250004818034	0	27	-1.0	-47.91	272.98	1.95	-45.96
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C[C@@H]12	REAL250004818035	0	34	-1.0	-52.45	309.40	3.65	-48.80
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)[C@H]1C	REAL250004818036	0	33	-1.0	-51.27	300.85	3.11	-48.16
C#CCOCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818037	0	29	-1.0	-53.23	289.82	1.77	-51.46
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818038	0	29	-1.0	-51.52	282.84	2.92	-48.60
O=C([N-]S(=O)(=O)CCCC(F)(F)F)[C@H]1CC(=O)N1	REAL250004818039	0	28	-1.0	-48.50	274.42	-2.27	-50.77
O=C(C=CC1CCC1)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250004818040	0	34	-1.0	-50.96	311.47	3.73	-47.23
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004818041	0	34	-1.0	-55.50	305.18	3.06	-52.44
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004818042	0	34	-1.0	-52.58	295.64	3.55	-49.03
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818043	0	39	-1.0	-50.67	323.35	4.14	-46.53
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818044	0	42	-1.0	-50.85	349.62	5.10	-45.75
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004818045	0	34	-1.0	-55.48	305.50	3.05	-52.43
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004818046	0	37	-1.0	-52.51	311.84	4.06	-48.45
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004818047	0	40	-1.0	-52.37	329.49	4.65	-47.72
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=C1	REAL250004818048	0	42	-1.0	-49.56	338.32	4.66	-44.90
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818049	0	37	-1.0	-53.27	319.70	3.12	-50.15
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818050	0	37	-1.0	-53.35	314.28	4.06	-49.29
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818051	0	42	-1.0	-51.12	345.69	4.83	-46.29
COCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818052	0	40	-1.0	-52.39	340.30	2.60	-49.79
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818053	0	40	-1.0	-53.99	339.92	3.82	-50.17
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004818054	0	37	-1.0	-53.15	317.02	4.22	-48.93
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818055	0	42	-1.0	-51.04	339.95	5.30	-45.74
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818056	0	34	-1.0	-51.68	308.19	3.20	-48.48
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818057	0	39	-1.0	-51.62	323.81	4.07	-47.55
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004818058	0	39	-1.0	-51.94	325.56	3.96	-47.98
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818059	0	36	-1.0	-51.07	305.66	3.43	-47.64
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818060	0	39	-1.0	-50.97	328.12	4.31	-46.66
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818061	0	36	-1.0	-50.71	306.62	3.53	-47.18
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004818062	0	37	-1.0	-51.35	316.06	4.31	-47.04
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818063	0	37	-1.0	-53.49	318.06	2.87	-50.62
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818064	0	37	-1.0	-53.49	318.06	2.87	-50.62
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818065	0	40	-1.0	-53.60	339.97	3.85	-49.75
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818066	0	40	-1.0	-53.14	341.20	3.92	-49.22
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818067	0	40	-1.0	-52.62	339.20	3.70	-48.92
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818068	0	42	-1.0	-52.79	339.78	4.45	-48.34
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818069	0	40	-1.0	-52.98	337.94	3.40	-49.58
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818070	0	40	-1.0	-54.35	336.14	4.95	-49.40
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004818071	0	33	-1.0	-56.81	300.01	-0.43	-57.24
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818072	0	40	-1.0	-49.04	338.52	2.53	-46.51
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818073	0	38	-1.0	-53.46	332.61	3.69	-49.77
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818074	0	37	-1.0	-50.53	319.43	4.09	-46.44
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004818075	0	40	-1.0	-50.96	338.24	5.10	-45.86
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)C)=C1	REAL250004818076	0	42	-1.0	-51.09	339.70	4.63	-46.46
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818077	0	40	-1.0	-54.80	331.57	3.30	-51.50
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818078	0	42	-1.0	-51.84	345.28	4.82	-47.02
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004818079	0	38	-1.0	-51.50	320.62	4.56	-46.94
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004818080	0	40	-1.0	-51.79	333.03	4.83	-46.96
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818081	0	37	-1.0	-53.35	319.80	4.13	-49.22
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(C)C)=C2)CC1	REAL250004818082	0	40	-1.0	-54.50	337.97	4.74	-49.76
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004818083	0	36	-1.0	-53.50	312.88	2.64	-50.86
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=C1	REAL250004818084	0	40	-1.0	-52.21	334.99	4.87	-47.34
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818085	0	40	-1.0	-48.87	340.65	2.81	-46.06
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=C1	REAL250004818086	0	40	-1.0	-53.74	331.02	4.62	-49.12
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818087	0	40	-1.0	-50.87	340.93	4.88	-45.99
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004818088	0	38	-1.0	-55.24	323.18	4.65	-50.59
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004818089	0	38	-1.0	-55.05	324.30	4.77	-50.28
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818090	0	37	-1.0	-54.46	315.56	4.14	-50.32
CC(C)C1=CC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=CC=C1	REAL250004818091	0	40	-1.0	-52.48	331.59	4.65	-47.83
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004818092	0	37	-1.0	-53.23	315.34	4.22	-49.01
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818093	0	35	-1.0	-52.39	320.78	3.68	-48.71
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=C1	REAL250004818094	0	40	-1.0	-52.60	332.24	4.76	-47.84
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=C1	REAL250004818095	0	40	-1.0	-52.63	332.24	4.76	-47.87
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=C1	REAL250004818096	0	38	-1.0	-48.60	322.28	1.89	-46.71
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818097	0	37	-1.0	-48.76	323.50	0.46	-48.30
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818098	0	38	-1.0	-52.32	333.90	4.83	-47.49
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=C1	REAL250004818099	0	40	-1.0	-51.23	336.06	4.80	-46.43
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818100	0	42	-1.0	-50.84	341.58	4.80	-46.04
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004818101	0	37	-1.0	-53.14	317.03	4.22	-48.92
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004818102	0	37	-1.0	-53.20	317.02	4.22	-48.98
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1	REAL250004818103	0	37	-1.0	-50.96	318.31	4.09	-46.87
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818104	0	33	-1.0	-50.43	285.12	2.77	-47.66
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818105	0	40	-1.0	-54.89	336.54	4.83	-50.06
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818106	0	40	-1.0	-53.29	338.44	4.99	-48.30
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818107	0	40	-1.0	-53.01	336.29	4.84	-48.17
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818108	0	40	-1.0	-51.61	334.31	4.36	-47.25
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818109	0	40	-1.0	-52.65	332.95	4.99	-47.66
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC#N)=C1	REAL250004818110	0	37	-1.0	-54.29	327.49	4.05	-50.24
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC2C)=C1	REAL250004818111	0	40	-1.0	-51.65	337.44	4.98	-46.67
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004818112	0	38	-1.0	-53.71	328.09	5.02	-48.69
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=C1	REAL250004818113	0	37	-1.0	-48.43	321.56	4.30	-44.13
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004818114	0	34	-1.0	-50.76	302.31	3.60	-47.16
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(C)C)=C2)CC1	REAL250004818115	0	38	-1.0	-51.62	325.97	2.73	-48.89
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1	REAL250004818116	0	37	-1.0	-56.39	319.53	4.62	-51.77
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818117	0	40	-1.0	-53.15	341.30	4.91	-48.24
CC(C)C1=CC(S(=O)(=O)[N-]C(=O)C(C)CF)=CC=C1	REAL250004818118	0	36	-1.0	-46.16	311.66	3.55	-42.61
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818119	0	38	-1.0	-54.08	332.07	2.41	-51.67
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004818120	0	38	-1.0	-54.11	330.07	3.90	-50.21
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC2F)=C1	REAL250004818121	0	37	-1.0	-51.63	318.49	4.15	-47.48
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1	REAL250004818122	0	37	-1.0	-53.22	323.62	4.36	-48.86
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1	REAL250004818123	0	35	-1.0	-46.95	316.64	3.98	-42.97
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1	REAL250004818124	0	35	-1.0	-59.61	312.59	3.85	-55.76
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818125	0	40	-1.0	-50.68	341.08	4.77	-45.91
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1)=C1CC1	REAL250004818126	0	38	-1.0	-55.00	330.03	5.09	-49.91
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1	REAL250004818127	0	37	-1.0	-52.55	318.51	4.16	-48.39
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818128	0	36	-1.0	-49.78	313.09	3.58	-46.20
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=C1	REAL250004818129	0	37	-1.0	-51.86	322.81	-0.40	-52.26
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004818130	0	34	-1.0	-47.94	302.44	3.65	-44.29
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004818131	0	38	-1.0	-53.66	330.69	4.95	-48.71
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004818132	0	37	-1.0	-53.14	317.03	4.22	-48.92
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818133	0	37	-1.0	-53.46	318.07	2.85	-50.61
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=C1	REAL250004818134	0	40	-1.0	-51.29	327.75	5.36	-45.93
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818135	0	36	-1.0	-55.16	325.49	3.65	-51.51
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004818136	0	36	-1.0	-54.37	318.53	4.72	-49.65
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004818137	0	35	-1.0	-49.83	309.59	-0.87	-50.70
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004818138	0	28	-1.0	-55.67	272.08	2.65	-53.02
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004818139	0	28	-1.0	-52.28	262.54	3.14	-49.14
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004818140	0	33	-1.0	-50.29	290.25	3.74	-46.55
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004818141	0	28	-1.0	-55.45	272.39	2.65	-52.80
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004818142	0	31	-1.0	-51.90	278.61	3.65	-48.25
CCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004818143	0	31	-1.0	-53.30	286.60	2.71	-50.59
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004818144	0	31	-1.0	-52.93	281.71	3.65	-49.28
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004818145	0	31	-1.0	-52.92	283.92	3.82	-49.10
CSCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004818146	0	28	-1.0	-51.77	275.08	2.80	-48.97
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004818147	0	33	-1.0	-51.32	290.69	3.67	-47.65
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004818148	0	33	-1.0	-51.48	292.45	3.56	-47.92
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004818149	0	30	-1.0	-50.77	272.57	3.03	-47.74
CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004818150	0	33	-1.0	-50.79	295.02	3.91	-46.88
CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004818151	0	30	-1.0	-50.53	273.52	3.13	-47.40
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004818152	0	31	-1.0	-51.12	282.96	3.91	-47.21
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004818153	0	31	-1.0	-53.39	284.97	2.45	-50.94
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004818154	0	31	-1.0	-53.39	284.97	2.45	-50.94
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004818155	0	31	-1.0	-50.35	286.33	3.69	-46.66
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004818156	0	32	-1.0	-51.34	287.42	4.13	-47.21
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004818157	0	31	-1.0	-53.20	286.70	3.73	-49.47
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004818158	0	32	-1.0	-54.93	290.07	4.25	-50.68
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004818159	0	32	-1.0	-54.75	291.19	4.37	-50.38
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004818160	0	31	-1.0	-54.08	282.45	3.73	-50.35
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004818161	0	31	-1.0	-52.79	282.24	3.81	-48.98
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004818162	0	32	-1.0	-52.23	300.80	4.43	-47.80
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004818163	0	31	-1.0	-52.91	283.92	3.82	-49.09
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004818164	0	31	-1.0	-52.58	283.75	3.82	-48.76
CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004818165	0	27	-1.0	-50.17	252.02	2.37	-47.80
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004818166	0	32	-1.0	-53.39	294.99	4.62	-48.77
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004818167	0	28	-1.0	-50.82	269.21	3.19	-47.63
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004818168	0	30	-1.0	-45.97	278.36	3.14	-42.83
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004818169	0	29	-1.0	-46.31	283.40	3.56	-42.75
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004818170	0	29	-1.0	-58.53	278.99	3.44	-55.09
CC(C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl)=C1CC1	REAL250004818171	0	32	-1.0	-54.67	296.92	4.69	-49.98
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004818172	0	30	-1.0	-49.59	279.99	3.17	-46.42
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004818173	0	28	-1.0	-47.80	269.34	3.24	-44.56
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004818174	0	32	-1.0	-53.51	297.59	4.55	-48.96
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004818175	0	31	-1.0	-52.91	283.92	3.82	-49.09
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004818176	0	31	-1.0	-53.39	284.97	2.45	-50.94
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004818177	0	30	-1.0	-53.58	285.23	4.31	-49.27
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CC=C(Cl)O1	REAL250004818178	0	29	-1.0	-47.62	277.69	0.20	-47.42
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CC2CCOC2)C=N1	REAL250004818179	0	36	-1.0	-54.94	314.22	0.62	-54.32
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCOCC1	REAL250004818180	0	36	-1.0	-49.59	296.02	-0.65	-50.24
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC2CCOC2)O1	REAL250004818181	0	36	-1.0	-52.95	315.07	1.79	-51.16
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250004818182	0	33	-1.0	-51.87	299.06	2.08	-49.79
O=C(CC1CCCCC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818183	0	41	-1.0	-49.11	320.44	2.52	-46.59
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CCOC2)C=C1	REAL250004818184	0	38	-1.0	-50.02	321.99	2.95	-47.07
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC2CCC1C2	REAL250004818185	0	39	-1.0	-51.26	309.11	2.09	-49.17
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CC=C(F)C=C1	REAL250004818186	0	32	-1.0	-48.05	284.61	1.76	-46.29
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CC=CN=C1	REAL250004818187	0	31	-1.0	-50.48	273.19	-0.08	-50.56
O=C(CC1=CC=CS1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818188	0	32	-1.0	-48.40	290.82	1.39	-47.01
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CC=CO1	REAL250004818189	0	29	-1.0	-52.99	260.63	-0.41	-53.40
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)SC=C1	REAL250004818190	0	32	-1.0	-51.33	286.31	1.25	-50.08
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)S1	REAL250004818191	0	32	-1.0	-52.55	293.42	1.34	-51.21
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818192	0	33	-1.0	-52.60	293.16	0.97	-51.63
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=C1	REAL250004818193	0	36	-1.0	-52.41	307.62	1.00	-51.41
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CC=CC=C1F	REAL250004818194	0	32	-1.0	-57.89	282.77	1.75	-56.14
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CC=CC=C1	REAL250004818195	0	32	-1.0	-53.78	278.22	1.69	-52.09
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818196	0	38	-1.0	-48.76	324.20	3.01	-45.75
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCCCC1	REAL250004818197	0	38	-1.0	-49.85	304.97	1.78	-48.07
CCCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818198	0	37	-1.0	-48.15	307.29	1.55	-46.60
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CSC=C1	REAL250004818199	0	29	-1.0	-52.62	271.60	0.49	-52.13
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=CO1	REAL250004818200	0	32	-1.0	-51.78	281.17	0.28	-51.50
O=C(CC1C=CCC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818201	0	36	-1.0	-50.25	298.16	1.73	-48.52
O=C([N-]S(=O)(=O)CC1CCOC1)C1=COC=C1	REAL250004818202	0	29	-1.0	-53.79	260.96	-0.41	-54.20
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250004818203	0	36	-1.0	-56.10	307.70	0.99	-55.11
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=C1	REAL250004818204	0	33	-1.0	-47.57	299.02	2.09	-45.48
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCCC1	REAL250004818205	0	35	-1.0	-49.83	283.64	1.16	-48.67
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818206	0	35	-1.0	-52.37	294.28	2.31	-50.06
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250004818207	0	38	-1.0	-52.70	317.88	2.91	-49.79
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250004818208	0	38	-1.0	-54.83	323.24	2.94	-51.89
O=C(CCC1CCCC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818209	0	41	-1.0	-48.46	327.19	2.70	-45.76
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CC=CC(F)=C1	REAL250004818210	0	32	-1.0	-51.97	284.63	1.76	-50.21
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CC=CS1	REAL250004818211	0	29	-1.0	-51.94	269.40	0.62	-51.32
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818212	0	37	-1.0	-46.38	295.99	1.02	-45.36
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=NN1C	REAL250004818213	0	35	-1.0	-52.61	298.15	-0.17	-52.78
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=N1	REAL250004818214	0	34	-1.0	-56.85	295.65	0.40	-56.45
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=C1	REAL250004818215	0	38	-1.0	-53.35	321.10	3.13	-50.22
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C(C)=C1	REAL250004818216	0	38	-1.0	-52.45	317.85	2.92	-49.53
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250004818217	0	35	-1.0	-54.50	299.62	2.35	-52.15
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=C1C	REAL250004818218	0	38	-1.0	-55.17	316.59	2.89	-52.28
CCOCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818219	0	32	-1.0	-51.13	277.37	-0.56	-51.69
CC(C)CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818220	0	37	-1.0	-48.31	303.36	1.28	-47.03
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=N1	REAL250004818221	0	32	-1.0	-52.16	282.62	-0.62	-52.78
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC=CCC1	REAL250004818222	0	36	-1.0	-49.16	296.80	1.66	-47.50
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C(C)O1	REAL250004818223	0	35	-1.0	-52.44	300.87	1.18	-51.26
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818224	0	38	-1.0	-50.01	317.35	2.76	-47.25
N#CCSCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818225	0	30	-1.0	-51.66	286.67	0.29	-51.37
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818226	0	33	-1.0	-54.45	284.50	1.47	-52.98
COC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818227	0	33	-1.0	-44.82	292.29	-3.68	-48.50
CSC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818228	0	32	-1.0	-50.51	284.31	0.22	-50.29
CCSCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818229	0	35	-1.0	-46.19	308.99	1.34	-44.85
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)O1	REAL250004818230	0	35	-1.0	-53.44	304.03	1.20	-52.24
CCC1=NNC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250004818231	0	35	-1.0	-47.55	302.73	-0.68	-48.23
O=C(CCC1CCCO1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818232	0	39	-1.0	-50.35	318.50	0.38	-49.97
O=C([N-]S(=O)(=O)CC1CCOC1)C1COCCO1	REAL250004818233	0	34	-1.0	-50.46	285.70	-1.44	-51.90
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818234	0	34	-1.0	-46.31	296.91	0.90	-45.41
COCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818235	0	35	-1.0	-49.97	297.97	-0.94	-50.91
CCOC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818236	0	35	-1.0	-51.89	297.59	0.14	-51.75
CCOCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818237	0	38	-1.0	-49.94	319.82	0.02	-49.92
CC(C)OCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818238	0	38	-1.0	-46.68	318.60	0.00	-46.68
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818239	0	36	-1.0	-54.58	313.04	-0.79	-55.37
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818240	0	33	-1.0	-58.17	285.79	0.07	-58.10
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818241	0	36	-1.0	-49.48	313.17	0.43	-49.05
O=C(COCC1CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818242	0	36	-1.0	-51.73	306.83	1.09	-50.64
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=C1	REAL250004818243	0	35	-1.0	-53.96	299.61	2.36	-51.60
O=C(CC1CCCC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818244	0	38	-1.0	-49.16	303.78	1.88	-47.28
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1C	REAL250004818245	0	38	-1.0	-53.19	311.09	2.85	-50.34
O=C(CC1=CSC=C1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818246	0	32	-1.0	-47.91	290.57	1.22	-46.69
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818247	0	43	-1.0	-48.27	340.31	3.34	-44.93
CCC(CC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818248	0	37	-1.0	-48.13	297.32	1.80	-46.33
CCCCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818249	0	40	-1.0	-48.02	328.79	2.33	-45.69
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818250	0	35	-1.0	-55.91	303.59	-2.45	-58.36
O=C(CC1CCCO1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818251	0	36	-1.0	-54.30	296.69	0.30	-54.00
COCCSCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818252	0	36	-1.0	-48.13	321.00	-0.38	-48.51
CCOC1CC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818253	0	36	-1.0	-48.30	306.67	-0.03	-48.33
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818254	0	33	-1.0	-44.78	284.61	0.29	-44.49
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818255	0	36	-1.0	-44.55	303.41	0.97	-43.58
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818256	0	35	-1.0	-46.90	302.01	-2.25	-49.15
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)O1	REAL250004818257	0	32	-1.0	-53.31	284.76	0.35	-52.96
C=CCSCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818258	0	33	-1.0	-49.55	300.13	1.10	-48.45
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)OC=C1	REAL250004818259	0	32	-1.0	-53.10	278.52	0.24	-52.86
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)N1C	REAL250004818260	0	36	-1.0	-54.92	301.58	2.02	-52.90
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CC(C2CC2)=NN1	REAL250004818261	0	36	-1.0	-47.81	311.20	0.08	-47.73
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818262	0	35	-1.0	-48.52	302.74	1.19	-47.33
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818263	0	34	-1.0	-47.97	299.32	0.45	-47.52
O=C(COC1CCCC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818264	0	39	-1.0	-51.91	320.10	1.56	-50.35
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818265	0	38	-1.0	-46.57	322.32	-1.44	-48.01
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818266	0	35	-1.0	-47.96	302.99	0.25	-47.71
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818267	0	35	-1.0	-49.49	298.87	-0.79	-50.28
CC(C)SCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818268	0	35	-1.0	-49.91	305.60	1.17	-48.74
CCCCSCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818269	0	38	-1.0	-49.22	330.32	2.12	-47.10
CSCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818270	0	29	-1.0	-49.49	265.86	-0.35	-49.84
CSCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818271	0	32	-1.0	-46.08	287.53	0.46	-45.62
CC(C)(C)SCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818272	0	38	-1.0	-50.30	322.19	1.65	-48.65
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818273	0	36	-1.0	-59.16	305.54	2.09	-57.07
CCCCCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818274	0	43	-1.0	-47.93	350.29	3.11	-44.82
CCCSCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818275	0	35	-1.0	-49.32	308.82	1.34	-47.98
CC(=CC(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250004818276	0	36	-1.0	-50.16	300.39	1.92	-48.24
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818277	0	40	-1.0	-50.77	320.94	3.15	-47.62
O=C(C=C1CCCC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818278	0	36	-1.0	-52.02	298.22	1.79	-50.23
COC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818279	0	32	-1.0	-51.39	275.50	-0.77	-52.16
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250004818280	0	35	-1.0	-49.48	299.09	0.43	-49.05
CCOC(CC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818281	0	38	-1.0	-50.85	318.62	1.00	-49.85
CC(C)COC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818282	0	41	-1.0	-52.10	339.20	1.62	-50.48
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818283	0	38	-1.0	-49.87	315.31	2.03	-47.84
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818284	0	31	-1.0	-63.71	284.32	-3.68	-67.39
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818285	0	39	-1.0	-52.51	327.05	1.78	-50.73
COC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818286	0	32	-1.0	-51.39	275.50	-0.77	-52.16
CC(CC(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250004818287	0	38	-1.0	-48.08	308.47	2.07	-46.01
CC(C)OCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818288	0	35	-1.0	-51.42	297.64	0.18	-51.24
C=CCCOCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818289	0	36	-1.0	-50.73	311.68	0.81	-49.92
COCCOCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818290	0	39	-1.0	-48.42	331.95	-1.48	-49.90
O=C([N-]S(=O)(=O)CC1CCOC1)C1CNC(=O)C1	REAL250004818291	0	33	-1.0	-45.36	283.33	-3.20	-48.56
CCCOCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818292	0	35	-1.0	-51.02	298.87	0.24	-50.78
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818293	0	41	-1.0	-51.72	340.59	1.72	-50.00
CC(C)CCOCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818294	0	41	-1.0	-50.87	337.94	1.53	-49.34
COCCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818295	0	38	-1.0	-47.69	319.46	-0.16	-47.85
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818296	0	39	-1.0	-51.67	331.90	1.50	-50.17
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)S1	REAL250004818297	0	31	-1.0	-51.11	288.52	-0.61	-51.72
CCC(OC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818298	0	35	-1.0	-50.17	297.08	0.01	-50.16
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818299	0	32	-1.0	-48.68	279.36	-0.22	-48.90
CN1C=C(CC(=O)[N-]S(=O)(=O)CC2CCOC2)C=N1	REAL250004818300	0	35	-1.0	-51.64	303.41	0.06	-51.58
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250004818301	0	38	-1.0	-50.18	322.00	2.94	-47.24
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818302	0	37	-1.0	-50.09	297.45	0.91	-49.18
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCCCCC1	REAL250004818303	0	41	-1.0	-49.78	313.54	2.25	-47.53
COC(C)CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818304	0	35	-1.0	-49.96	295.61	-0.24	-50.20
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCOCC1	REAL250004818305	0	39	-1.0	-48.59	309.82	-0.27	-48.86
CCCC(C)CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818306	0	40	-1.0	-47.76	320.75	1.97	-45.79
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818307	0	43	-1.0	-47.88	337.90	2.48	-45.40
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCCOC1	REAL250004818308	0	36	-1.0	-47.48	295.98	-0.62	-48.10
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CSC=N1	REAL250004818309	0	28	-1.0	-54.98	266.14	-1.56	-56.54
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818310	0	35	-1.0	-51.69	293.81	1.42	-50.27
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)N=CO1	REAL250004818311	0	31	-1.0	-53.53	275.04	-3.07	-56.60
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCC1	REAL250004818312	0	38	-1.0	-50.92	305.67	1.65	-49.27
O=C([N-]S(=O)(=O)CC1CCOC1)C1=COC=N1	REAL250004818313	0	28	-1.0	-53.73	255.46	-3.89	-57.62
COC(=O)NCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818314	0	36	-1.0	-51.35	314.43	-3.06	-54.41
O=C(CC1=CCCCC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818315	0	39	-1.0	-49.55	316.48	2.50	-47.05
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818316	0	43	-1.0	-48.43	341.02	2.46	-45.97
CCC(CC(=O)[N-]S(=O)(=O)CC1CCOC1)C(C)C	REAL250004818317	0	43	-1.0	-48.26	326.67	2.07	-46.19
COCC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818318	0	35	-1.0	-46.59	296.18	-1.02	-47.61
C=CCOCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818319	0	33	-1.0	-51.41	290.27	0.02	-51.39
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818320	0	35	-1.0	-53.54	302.97	-0.11	-53.65
CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=N1	REAL250004818321	0	35	-1.0	-51.97	306.35	0.19	-51.78
CCCCOCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818322	0	38	-1.0	-50.90	320.37	1.02	-49.88
O=C(CC1CCOCC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818323	0	39	-1.0	-47.78	311.49	0.13	-47.65
CSCC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818324	0	35	-1.0	-46.55	305.94	1.02	-45.53
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC2=CC=CC=C21	REAL250004818325	0	36	-1.0	-51.35	305.65	2.83	-48.52
CC1CCCC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250004818326	0	41	-1.0	-50.26	323.58	2.44	-47.82
O=C(CCC1CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818327	0	35	-1.0	-48.45	293.70	1.62	-46.83
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818328	0	37	-1.0	-48.13	297.37	1.05	-47.08
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCSCC1	REAL250004818329	0	36	-1.0	-47.06	304.36	1.50	-45.56
CC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C(C)(C)C	REAL250004818330	0	40	-1.0	-47.12	309.26	1.36	-45.76
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818331	0	35	-1.0	-52.87	289.25	-0.37	-53.24
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC2CCC1O2	REAL250004818332	0	37	-1.0	-54.27	298.64	-0.27	-54.54
CCCC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818333	0	37	-1.0	-49.18	302.97	1.28	-47.90
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)N=NN1C	REAL250004818334	0	34	-1.0	-54.42	294.14	-1.62	-56.04
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818335	0	40	-1.0	-48.66	319.53	1.67	-46.99
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC=CC1	REAL250004818336	0	33	-1.0	-49.28	276.12	1.06	-48.22
CCC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)N=CO1	REAL250004818337	0	34	-1.0	-54.03	294.96	-2.32	-56.35
CSCCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818338	0	38	-1.0	-47.29	330.53	2.01	-45.28
O=C(CC1CCOC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818339	0	36	-1.0	-48.49	294.95	-0.68	-49.17
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818340	0	41	-1.0	-50.13	317.05	2.25	-47.88
CC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1=CC=CO1	REAL250004818341	0	35	-1.0	-51.98	301.41	1.50	-50.48
O=C(CC1CCC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818342	0	35	-1.0	-49.09	288.49	1.35	-47.74
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818343	0	40	-1.0	-46.56	310.21	1.50	-45.06
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818344	0	34	-1.0	-49.69	289.42	0.54	-49.15
CC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CCCC1	REAL250004818345	0	41	-1.0	-49.93	322.56	2.44	-47.49
CCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818346	0	35	-1.0	-51.52	293.37	1.27	-50.25
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818347	0	32	-1.0	-51.53	286.27	1.20	-50.33
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)O1	REAL250004818348	0	35	-1.0	-53.93	300.44	1.06	-52.87
O=C(CCC1CCC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818349	0	38	-1.0	-48.68	310.31	2.14	-46.54
C=CCOCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818350	0	39	-1.0	-50.12	332.72	0.60	-49.52
O=C([N-]S(=O)(=O)CC1CCOC1)C1=COCC1	REAL250004818351	0	31	-1.0	-50.80	268.33	-0.85	-51.65
O=C(CCC(F)(F)F)[N-]S(=O)(=O)CC1CCOC1	REAL250004818352	0	31	-1.0	-43.05	282.43	0.38	-42.67
CC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250004818353	0	35	-1.0	-49.47	292.65	1.32	-48.15
O=C(CCC1=COC=C1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818354	0	35	-1.0	-49.50	302.73	1.03	-48.47
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818355	0	43	-1.0	-48.37	330.83	2.20	-46.17
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818356	0	34	-1.0	-55.36	290.10	0.41	-54.95
CCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250004818357	0	38	-1.0	-51.75	307.03	1.55	-50.20
CC1(C)C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1(C)C	REAL250004818358	0	41	-1.0	-50.20	322.80	2.89	-47.31
CCOCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818359	0	35	-1.0	-46.36	298.32	-0.74	-47.10
O=C(CCC1CCOC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818360	0	39	-1.0	-49.58	318.24	0.00	-49.58
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250004818361	0	35	-1.0	-50.81	285.94	1.09	-49.72
C=CCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818362	0	35	-1.0	-48.18	298.60	1.33	-46.85
O=C(COC1CCOC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818363	0	37	-1.0	-54.42	310.61	-1.04	-55.46
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC12CCCC2	REAL250004818364	0	39	-1.0	-51.13	313.59	2.54	-48.59
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC(F)(F)C1	REAL250004818365	0	32	-1.0	-44.28	280.56	0.75	-43.53
CCCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818366	0	38	-1.0	-51.84	317.20	1.96	-49.88
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818367	0	43	-1.0	-51.40	329.32	1.87	-49.53
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CN1C=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250004818369	0	33	-1.0	-57.95	289.60	1.15	-56.80
O=C(C=C1CCC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818370	0	33	-1.0	-52.10	279.75	1.27	-50.83
O=C(CC1CCCCO1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818371	0	39	-1.0	-52.39	316.91	1.08	-51.31
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCO1	REAL250004818372	0	36	-1.0	-51.61	297.51	-0.62	-52.23
CCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)COC1	REAL250004818373	0	36	-1.0	-50.41	298.49	-0.84	-51.25
COCC(C)CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818374	0	38	-1.0	-49.10	313.96	-0.33	-49.43
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818375	0	34	-1.0	-49.44	295.42	0.49	-48.95
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818376	0	38	-1.0	-51.91	312.75	3.01	-48.90
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCNC(=O)C1	REAL250004818377	0	36	-1.0	-49.03	299.60	-2.15	-51.18
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818378	0	34	-1.0	-49.94	289.46	0.50	-49.44
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818379	0	38	-1.0	-49.97	304.77	1.87	-48.10
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC12CCC2	REAL250004818380	0	36	-1.0	-51.01	298.42	2.00	-49.01
CCC(CC)CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818381	0	40	-1.0	-48.59	313.39	1.73	-46.86
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CN=CC(F)=C1	REAL250004818382	0	31	-1.0	-46.29	279.61	-0.03	-46.32
CCCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250004818383	0	41	-1.0	-52.18	325.20	2.38	-49.80
CCC(=CC(=O)[N-]S(=O)(=O)CC1CCOC1)CC	REAL250004818384	0	38	-1.0	-49.45	312.56	1.95	-47.50
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250004818385	0	34	-1.0	-50.96	294.64	0.56	-50.40
CC1CCC(CC(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250004818386	0	41	-1.0	-49.18	324.85	2.50	-46.68
CC1CCC(=CC(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250004818387	0	39	-1.0	-51.79	316.85	2.50	-49.29
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818388	0	38	-1.0	-51.74	306.08	1.85	-49.89
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCSC1	REAL250004818389	0	33	-1.0	-44.79	285.64	0.81	-43.98
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818390	0	34	-1.0	-54.13	296.61	0.09	-54.04
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818390	1	34	-1.0	-54.13	296.61	0.09	-54.04
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250004818391	0	35	-1.0	-50.01	288.31	1.23	-48.78
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250004818392	0	35	-1.0	-54.58	303.65	1.08	-53.50
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818393	0	37	-1.0	-46.08	314.60	0.53	-45.55
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818394	0	39	-1.0	-48.16	323.83	2.87	-45.29
CSC=CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818395	0	30	-1.0	-49.53	278.45	0.13	-49.40
CCC1CCC(C(=O)[N-]S(=O)(=O)CC2CCOC2)O1	REAL250004818396	0	39	-1.0	-54.26	321.08	1.29	-52.97
CCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCC1	REAL250004818397	0	41	-1.0	-49.74	316.24	2.99	-46.75
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818398	0	37	-1.0	-55.18	308.06	1.10	-54.08
O=C([N-]S(=O)(=O)CC1CCOC1)C(C1CC1)C1CC1	REAL250004818399	0	39	-1.0	-49.57	322.41	2.88	-46.69
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818400	0	35	-1.0	-49.78	289.68	1.24	-48.54
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)N=C1	REAL250004818401	0	34	-1.0	-56.11	295.50	0.44	-55.67
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CCOC2)O1	REAL250004818402	0	35	-1.0	-51.92	303.26	1.23	-50.69
CCCC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C(C)C	REAL250004818403	0	43	-1.0	-48.90	334.13	2.89	-46.01
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818404	0	43	-1.0	-48.69	340.55	3.30	-45.39
O=C([N-]S(=O)(=O)CC1CCOC1)C1SCCS1	REAL250004818405	0	31	-1.0	-51.28	285.49	1.00	-50.28
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818406	0	38	-1.0	-47.21	314.83	-0.37	-47.58
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818407	0	32	-1.0	-50.69	281.34	0.41	-50.28
CSC(C)CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818408	0	35	-1.0	-50.18	303.35	1.00	-49.18
COCCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818409	0	39	-1.0	-50.46	329.38	0.26	-50.20
CCC(SC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818410	0	35	-1.0	-47.20	306.03	0.97	-46.23
CC1(OCC(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250004818411	0	39	-1.0	-52.67	319.98	1.25	-51.42
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCCCO1	REAL250004818412	0	36	-1.0	-53.05	294.83	0.56	-52.49
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250004818413	0	36	-1.0	-52.36	299.08	1.80	-50.56
CCC(C)OCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818414	0	38	-1.0	-51.76	318.41	0.98	-50.78
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818415	0	35	-1.0	-49.67	287.70	1.23	-48.44
O=C([N-]S(=O)(=O)CC1CCOC1)C12CCC(CC1)C2	REAL250004818416	0	39	-1.0	-52.14	311.30	2.03	-50.11
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCCCS1	REAL250004818417	0	36	-1.0	-51.88	303.51	1.58	-50.30
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)COC1	REAL250004818418	0	33	-1.0	-51.75	277.57	-1.60	-53.35
CC1CCCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818419	0	38	-1.0	-50.70	303.89	1.76	-48.94
COCCCOCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818420	0	39	-1.0	-52.75	332.54	-0.69	-53.44
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818421	0	38	-1.0	-52.00	311.67	0.57	-51.43
COCCCC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818422	0	41	-1.0	-48.30	336.64	0.35	-47.95
CSC(C)CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818423	0	38	-1.0	-49.51	325.27	1.76	-47.75
C#CCCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818424	0	36	-1.0	-48.10	313.07	2.07	-46.03
COCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818425	0	36	-1.0	-53.20	303.86	0.45	-52.75
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C(C)=N1	REAL250004818426	0	36	-1.0	-45.76	308.66	0.17	-45.59
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)OC=N1	REAL250004818427	0	31	-1.0	-49.94	273.31	-3.13	-53.07
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)O1	REAL250004818428	0	34	-1.0	-50.86	295.30	-2.39	-53.25
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818429	0	28	-1.0	-42.04	274.62	0.39	-41.65
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818430	0	37	-1.0	-48.64	316.82	1.29	-47.35
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818431	0	36	-1.0	-45.57	312.85	-2.78	-48.35
CC(C(=O)[N-]S(=O)(=O)CC1CCOC1)=C1CCCC1	REAL250004818432	0	39	-1.0	-52.65	313.42	2.65	-50.00
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818433	0	37	-1.0	-47.49	319.08	1.24	-46.25
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818434	0	37	-1.0	-51.52	316.17	1.31	-50.21
C#CCOCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818435	0	34	-1.0	-47.09	304.11	-0.20	-47.29
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818436	0	43	-1.0	-49.06	329.65	2.18	-46.88
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCO1	REAL250004818437	0	39	-1.0	-48.56	308.89	0.04	-48.52
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250004818438	0	38	-1.0	-50.20	304.25	1.79	-48.41
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CC=[N+]([O-])C=C1	REAL250004818439	0	32	-1.0	-49.05	285.63	0.30	-48.75
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CN=CN=C1	REAL250004818440	0	30	-1.0	-45.69	268.13	-0.29	-45.98
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818441	0	40	-1.0	-50.77	313.39	1.39	-49.38
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC12CCOC2	REAL250004818442	0	37	-1.0	-48.30	304.52	-0.02	-48.32
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CCOCC1	REAL250004818443	0	34	-1.0	-51.27	285.28	-0.52	-51.79
COC(=O)C1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818444	0	35	-1.0	-48.54	305.86	0.94	-47.60
CC#CCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818445	0	36	-1.0	-50.77	313.40	2.24	-48.53
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCOC1	REAL250004818446	0	36	-1.0	-47.13	294.06	-0.91	-48.04
O=C([N-]S(=O)(=O)CC1CCOC1)C1C=CCCC1	REAL250004818447	0	36	-1.0	-49.85	294.19	1.74	-48.11
O=C(CN1CCOCC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818448	0	38	-1.0	-48.34	307.07	-2.76	-51.10
COC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250004818449	0	36	-1.0	-49.32	298.67	-0.66	-49.98
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818450	0	32	-1.0	-46.19	281.45	-3.09	-49.28
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818451	0	31	-1.0	-45.58	280.31	-0.18	-45.76
CN1CCOCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818452	0	38	-1.0	-48.77	307.24	-3.03	-51.80
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCOC1	REAL250004818453	0	39	-1.0	-52.46	308.81	-0.06	-52.52
C#CCCCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818454	0	39	-1.0	-49.81	334.57	2.85	-46.96
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250004818455	0	41	-1.0	-50.16	324.82	2.31	-47.85
COC(C)CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818456	0	38	-1.0	-49.51	317.51	-0.17	-49.68
C[C@H](C(=O)[N-]S(=O)(=O)CC1CCOC1)C1=CC=CC=C1	REAL250004818457	0	38	-1.0	-50.44	317.52	2.79	-47.65
C[C@@H](C(=O)[N-]S(=O)(=O)CC1CCOC1)C1=CC=CC=C1	REAL250004818458	0	38	-1.0	-50.26	319.72	2.72	-47.54
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818459	0	40	-1.0	-48.70	315.54	1.68	-47.02
CC(C)OCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818460	0	41	-1.0	-50.09	340.10	0.77	-49.32
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818461	0	36	-1.0	-51.09	307.11	-0.40	-51.49
C=CCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250004818462	0	39	-1.0	-49.43	314.98	3.04	-46.39
COC1(CC(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250004818463	0	39	-1.0	-51.85	313.80	0.26	-51.59
CC1OCCCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818464	0	39	-1.0	-46.90	310.62	0.12	-46.78
C#CCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818465	0	33	-1.0	-49.86	291.57	1.29	-48.57
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818466	0	37	-1.0	-51.52	316.17	1.31	-50.21
CC1(CC(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818467	0	35	-1.0	-48.25	291.79	1.30	-46.95
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818468	0	36	-1.0	-49.09	311.15	1.10	-47.99
CCC(C)CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818469	0	37	-1.0	-47.93	299.25	1.22	-46.71
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCCC1	REAL250004818470	0	41	-1.0	-50.44	318.82	2.10	-48.34
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818471	0	34	-1.0	-53.10	297.86	0.61	-52.49
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250004818472	0	36	-1.0	-49.70	308.61	-0.91	-50.61
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=CO1	REAL250004818473	0	32	-1.0	-53.93	282.86	0.42	-53.51
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818474	0	32	-1.0	-56.26	279.67	-1.28	-57.54
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818475	0	41	-1.0	-49.43	316.26	2.09	-47.34
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)CO1	REAL250004818476	0	36	-1.0	-49.62	295.76	-0.60	-50.22
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818477	0	34	-1.0	-49.09	290.07	0.55	-48.54
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818478	0	35	-1.0	-49.03	298.98	0.71	-48.32
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CCCCCC1	REAL250004818479	0	39	-1.0	-52.98	309.18	2.49	-50.49
O=C(CC1=COC=C1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818480	0	32	-1.0	-49.86	281.33	0.23	-49.63
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818481	0	34	-1.0	-47.40	296.79	-0.97	-48.37
COC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C(C)C	REAL250004818482	0	38	-1.0	-50.86	314.61	0.57	-50.29
CN1CCC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1=O	REAL250004818483	0	36	-1.0	-52.29	303.24	-0.84	-53.13
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818484	0	41	-1.0	-50.82	319.30	2.14	-48.68
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CNC(=O)C1	REAL250004818485	0	36	-1.0	-51.53	300.47	-2.61	-54.14
O=C([N-]S(=O)(=O)CC1CCOC1)C1(F)CCCC1	REAL250004818486	0	35	-1.0	-48.97	289.78	1.17	-47.80
CCC1=NC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=CO1	REAL250004818487	0	34	-1.0	-53.51	298.94	-2.39	-55.90
O=C(CC1C=CCCC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818488	0	39	-1.0	-50.71	312.71	2.42	-48.29
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818489	0	36	-1.0	-57.34	308.88	0.68	-56.66
CC1CCCC1CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818490	0	41	-1.0	-49.57	324.66	2.48	-47.09
CC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1=CC=CC=C1	REAL250004818491	0	38	-1.0	-50.27	319.72	2.72	-47.55
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CC=NC=N1	REAL250004818492	0	30	-1.0	-49.75	271.27	-0.48	-50.23
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250004818493	0	37	-1.0	-57.38	317.15	1.06	-56.32
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCC(F)C1	REAL250004818494	0	35	-1.0	-47.46	290.11	1.24	-46.22
O=C([N-]S(=O)(=O)CC1CCOC1)C1(F)CCC1	REAL250004818495	0	32	-1.0	-47.98	276.44	0.58	-47.40
CCOCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818496	0	39	-1.0	-53.25	325.72	1.42	-51.83
CC1CC(C)C(C(=O)[N-]S(=O)(=O)CC2CCOC2)O1	REAL250004818497	0	39	-1.0	-51.76	311.68	1.42	-50.34
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818498	0	43	-1.0	-51.08	334.89	2.16	-48.92
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1C[C@@H]1C(F)F	REAL250004818499	0	32	-1.0	-52.13	285.59	1.02	-51.11
CCCCC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818500	0	40	-1.0	-49.02	324.46	2.06	-46.96
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818501	0	31	-1.0	-45.02	272.17	-1.56	-46.58
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCCOCC1	REAL250004818502	0	39	-1.0	-48.56	305.33	-0.04	-48.60
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818503	0	38	-1.0	-51.10	305.35	0.32	-50.78
O=C([N-]S(=O)(=O)CC1CCOC1)C1=NC=CS1	REAL250004818504	0	28	-1.0	-51.10	266.87	-1.43	-52.53
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=C(C#N)O1	REAL250004818505	0	33	-1.0	-43.86	299.65	0.89	-42.97
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818506	0	35	-1.0	-40.19	295.27	0.63	-39.56
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818507	0	38	-1.0	-48.28	305.83	-0.54	-48.82
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCC(F)(F)C1	REAL250004818508	0	35	-1.0	-49.98	298.71	1.26	-48.72
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1CCOC1)[NH+](C)C	REAL250004818509	0	43	0.0	-42.63	328.96	1.78	-40.85
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1CCOC1)N(C)C	REAL250004818509	1	42	-1.0	-47.20	322.58	-0.41	-47.61
CCC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=CO1	REAL250004818510	0	35	-1.0	-52.49	300.44	1.13	-51.36
O=C(CC1CCCOC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818511	0	39	-1.0	-50.26	311.42	0.15	-50.11
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818512	0	36	-1.0	-50.00	310.96	-0.56	-50.56
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=CN1C	REAL250004818513	0	36	-1.0	-58.07	305.63	1.60	-56.47
CC1COCCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818514	0	39	-1.0	-49.15	312.62	-0.13	-49.28
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=NS1	REAL250004818515	0	31	-1.0	-54.02	285.15	-0.15	-54.17
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250004818516	0	37	-1.0	-50.86	316.13	1.31	-49.55
CSC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250004818517	0	36	-1.0	-48.50	312.46	1.61	-46.89
O=C(CCC(F)F)[N-]S(=O)(=O)CC1CCOC1	REAL250004818518	0	31	-1.0	-47.31	276.95	0.26	-47.05
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818519	0	35	-1.0	-51.94	294.21	1.29	-50.65
O=C(CC1OCCCO1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818520	0	37	-1.0	-50.59	305.90	-0.38	-50.97
O=C(CC1OCCO1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818521	0	34	-1.0	-51.10	289.93	-1.35	-52.45
COC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250004818522	0	36	-1.0	-51.56	307.91	0.74	-50.82
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=CC=N1	REAL250004818523	0	34	-1.0	-49.91	294.98	0.53	-49.38
CC(C)(C(=O)[N-]S(=O)(=O)CC1CCOC1)C(F)F	REAL250004818524	0	34	-1.0	-45.65	292.85	0.62	-45.03
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1C#N	REAL250004818525	0	33	-1.0	-51.18	303.20	-0.60	-51.78
COC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCC1	REAL250004818526	0	39	-1.0	-49.88	310.14	0.12	-49.76
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250004818527	0	37	-1.0	-57.07	321.49	2.44	-54.63
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818528	0	41	-1.0	-52.21	328.54	1.09	-51.12
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818529	0	36	-1.0	-48.55	297.25	-0.66	-49.21
O=C([N-]S(=O)(=O)CC1CCOC1)C1=C(Cl)OC=C1	REAL250004818530	0	29	-1.0	-51.35	275.62	0.15	-51.20
CSC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818531	0	33	-1.0	-48.52	297.81	1.07	-47.45
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818532	0	40	-1.0	-48.30	321.59	1.94	-46.36
O=C([N-]S(=O)(=O)CC1CCOC1)C1=C2CCCC2=CO1	REAL250004818533	0	36	-1.0	-56.15	306.03	1.51	-54.64
CCC1OCCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818534	0	39	-1.0	-47.40	320.10	0.12	-47.28
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818535	0	36	-1.0	-50.57	304.95	-0.36	-50.93
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250004818536	0	38	-1.0	-49.86	302.39	1.56	-48.30
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=CS1	REAL250004818537	0	32	-1.0	-53.46	291.24	1.37	-52.09
CC1=COC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1C	REAL250004818538	0	35	-1.0	-53.43	299.87	0.91	-52.52
O=C(COC(F)F)[N-]S(=O)(=O)CC1CCOC1	REAL250004818539	0	29	-1.0	-49.03	267.12	-1.17	-50.20
COCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250004818540	0	39	-1.0	-53.37	317.64	0.75	-52.62
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=N1	REAL250004818541	0	31	-1.0	-51.45	276.97	-2.28	-53.73
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818542	0	35	-1.0	-54.56	304.51	1.02	-53.54
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818543	0	38	-1.0	-47.22	323.01	1.47	-45.75
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC=CCC1	REAL250004818544	0	39	-1.0	-49.26	313.18	2.02	-47.24
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=CS1	REAL250004818545	0	32	-1.0	-51.17	288.54	1.20	-49.97
O=C(CC1CCC2CC21)[N-]S(=O)(=O)CC1CCOC1	REAL250004818546	0	39	-1.0	-48.87	312.20	2.57	-46.30
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818547	0	36	-1.0	-46.48	311.62	1.09	-45.39
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818548	0	35	-1.0	-50.67	293.87	1.51	-49.16
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC1(F)F	REAL250004818549	0	29	-1.0	-47.77	264.10	0.23	-47.54
CC(C)(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CCC1	REAL250004818550	0	41	-1.0	-51.03	319.64	2.19	-48.84
O=C(CSC(F)F)[N-]S(=O)(=O)CC1CCOC1	REAL250004818551	0	29	-1.0	-47.38	279.01	0.06	-47.32
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818552	0	41	-1.0	-50.69	336.89	2.81	-47.88
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818553	0	37	-1.0	-51.12	310.28	-0.11	-51.23
CC(C)CCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818554	0	40	-1.0	-48.34	324.86	2.05	-46.29
O=C([N-]S(=O)(=O)CC1CCOC1)C1=NSC=C1	REAL250004818555	0	28	-1.0	-53.58	263.20	-0.96	-54.54
CCC1CCCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818556	0	41	-1.0	-51.05	319.87	2.32	-48.73
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818557	0	34	-1.0	-53.90	303.38	0.69	-53.21
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818558	0	35	-1.0	-49.94	293.81	1.25	-48.69
O=C(C=CC1CCOC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818559	0	37	-1.0	-52.96	310.30	-0.03	-52.99
O=C([N-]S(=O)(=O)CC1CCOC1)C1=NN2CCCC2=C1	REAL250004818560	0	36	-1.0	-62.26	305.91	0.19	-62.07
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818561	0	41	-1.0	-50.99	319.62	2.46	-48.53
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=C(C#N)N1	REAL250004818562	0	34	-1.0	-48.79	303.70	0.29	-48.50
O=C([N-]S(=O)(=O)CC1CCOC1)C1=C2CCCN2N=C1	REAL250004818563	0	36	-1.0	-55.74	306.40	0.19	-55.55
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818564	0	35	-1.0	-49.04	291.99	0.82	-48.22
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818565	0	37	-1.0	-55.93	306.26	1.01	-54.92
O=C(CSC1CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818566	0	33	-1.0	-49.85	295.69	1.43	-48.42
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1C[C@@H]1C1CC1	REAL250004818567	0	36	-1.0	-51.01	307.57	2.30	-48.71
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=N1	REAL250004818568	0	34	-1.0	-51.57	298.77	-1.44	-53.01
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818569	0	37	-1.0	-56.10	318.45	-3.80	-59.90
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818570	0	38	-1.0	-49.75	312.39	1.52	-48.23
CCC1CC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818571	0	35	-1.0	-50.66	293.88	1.51	-49.15
CC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C(C)(F)F	REAL250004818572	0	34	-1.0	-54.27	290.90	0.64	-53.63
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818573	0	34	-1.0	-45.62	296.19	-0.77	-46.39
N#CCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818574	0	32	-1.0	-52.05	285.15	0.50	-51.55
O=C([N-]S(=O)(=O)CC1CCOC1)C(F)=C1CCCC1	REAL250004818575	0	36	-1.0	-49.26	304.25	1.86	-47.40
N#CC1(CC(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818576	0	33	-1.0	-56.32	288.57	0.87	-55.45
CC1=CSC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250004818577	0	32	-1.0	-52.05	293.25	1.21	-50.84
CCCC(OC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818578	0	38	-1.0	-50.31	318.57	0.79	-49.52
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=N1	REAL250004818579	0	32	-1.0	-59.71	282.07	-0.65	-60.36
O=C([N-]S(=O)(=O)CC1CCOC1)C1=C(F)C=CS1	REAL250004818580	0	29	-1.0	-56.21	274.49	0.67	-55.54
COCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818581	0	41	-1.0	-49.45	330.09	0.14	-49.31
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818582	0	38	-1.0	-50.34	317.34	2.23	-48.11
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CN=CS1	REAL250004818583	0	28	-1.0	-50.30	264.36	-1.25	-51.55
COC(C)(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250004818584	0	39	-1.0	-53.47	310.79	1.54	-51.93
CC1=NC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C(C)O1	REAL250004818585	0	34	-1.0	-54.06	295.45	-2.37	-56.43
O=C(CCCC1CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818586	0	38	-1.0	-48.32	317.41	2.33	-45.99
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818587	0	36	-1.0	-53.34	314.17	0.21	-53.13
CC(C)(CC(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250004818588	0	41	-1.0	-46.55	317.48	2.34	-44.21
O=C([N-]S(=O)(=O)CC1CCOC1)C1(F)CCCCC1	REAL250004818589	0	38	-1.0	-48.79	310.22	1.76	-47.03
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=N1	REAL250004818590	0	32	-1.0	-52.97	295.02	0.09	-52.88
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCCSC1	REAL250004818591	0	36	-1.0	-46.98	302.53	1.57	-45.41
CC1CC1CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818592	0	35	-1.0	-49.10	292.90	1.50	-47.60
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)N=N1	REAL250004818593	0	31	-1.0	-53.72	277.57	-2.12	-55.84
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818594	0	32	-1.0	-52.74	279.57	1.14	-51.60
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CCOC2)C=N1	REAL250004818595	0	37	-1.0	-50.34	317.04	1.10	-49.24
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818596	0	36	-1.0	-48.42	306.69	1.51	-46.91
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818597	0	41	-1.0	-52.03	331.13	-0.01	-52.04
O=C([N-]S(=O)(=O)CC1CCOC1)C1(F)CCOC1	REAL250004818598	0	33	-1.0	-46.98	280.77	-1.41	-48.39
O=C([N-]S(=O)(=O)CC1CCOC1)C1(CCF)CC1	REAL250004818599	0	35	-1.0	-48.25	302.29	1.34	-46.91
CC(C)(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250004818600	0	38	-1.0	-50.50	306.76	1.67	-48.83
CC1(CC(=O)[N-]S(=O)(=O)CC2CCOC2)CCCC1	REAL250004818601	0	41	-1.0	-47.96	318.28	2.31	-45.65
N#CCCCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818602	0	38	-1.0	-53.44	328.14	2.07	-51.37
CCOC1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250004818603	0	39	-1.0	-52.39	324.81	0.45	-51.94
CC1CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818604	0	39	-1.0	-52.30	314.81	2.50	-49.80
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)N=N1	REAL250004818605	0	33	-1.0	-54.37	290.73	-0.71	-55.08
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004818606	0	37	-1.0	-54.42	301.43	-0.28	-54.70
CC(C)CCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818607	0	43	-1.0	-47.94	346.36	2.84	-45.10
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCCO1	REAL250004818608	0	39	-1.0	-49.31	308.23	0.20	-49.11
CC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CCC1	REAL250004818609	0	38	-1.0	-49.34	307.44	1.92	-47.42
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818610	0	37	-1.0	-47.28	309.63	2.06	-45.22
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818611	0	41	-1.0	-52.36	328.48	1.23	-51.13
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818612	0	35	-1.0	-59.78	300.52	0.00	-59.78
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818613	0	43	-1.0	-48.61	335.98	3.07	-45.54
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)N(C)N=C1	REAL250004818614	0	35	-1.0	-48.81	297.74	0.43	-48.38
COCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818615	0	41	-1.0	-47.13	327.59	0.23	-46.90
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCC(F)CC1	REAL250004818616	0	38	-1.0	-52.75	307.52	1.85	-50.90
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=N1	REAL250004818617	0	37	-1.0	-56.40	318.54	1.14	-55.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)N=C1C	REAL250004818618	0	37	-1.0	-57.15	314.92	0.88	-56.27
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818619	0	35	-1.0	-47.45	301.65	1.52	-45.93
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004818620	0	31	-1.0	-44.66	280.05	0.43	-44.23
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC2C=CC1C2	REAL250004818621	0	37	-1.0	-50.53	299.02	2.03	-48.50
COC(CC(C)C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818622	0	41	-1.0	-50.54	335.67	1.32	-49.22
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCC2CC2C1	REAL250004818623	0	39	-1.0	-49.73	312.10	2.41	-47.32
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC12CC2	REAL250004818624	0	33	-1.0	-50.80	283.55	1.55	-49.25
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1(F)F	REAL250004818625	0	32	-1.0	-49.47	281.70	0.93	-48.54
O=C([N-]S(=O)(=O)CC1CCOC1)C(F)=C1CCC1	REAL250004818626	0	33	-1.0	-50.06	286.06	1.35	-48.71
CC1CCCCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818627	0	41	-1.0	-48.26	314.65	2.09	-46.17
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCCC(F)C1	REAL250004818628	0	38	-1.0	-49.96	309.11	1.92	-48.04
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1(F)Cl	REAL250004818629	0	32	-1.0	-45.61	291.76	1.26	-44.35
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1F	REAL250004818630	0	32	-1.0	-54.51	277.70	0.78	-53.73
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818631	0	38	-1.0	-48.33	308.34	1.35	-46.98
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC2(CCC2)C1	REAL250004818632	0	39	-1.0	-50.05	318.12	2.37	-47.68
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=N1	REAL250004818633	0	35	-1.0	-59.95	303.38	0.21	-59.74
O=C([N-]S(=O)(=O)CC1CCOC1)C1(F)CC1	REAL250004818634	0	29	-1.0	-47.56	259.98	0.06	-47.50
O=C(C=CC1CCCC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818635	0	39	-1.0	-51.09	319.49	2.56	-48.53
COC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818636	0	33	-1.0	-48.36	283.41	-0.76	-49.12
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCC(=O)C1	REAL250004818637	0	34	-1.0	-46.46	289.82	0.20	-46.26
COCC1(CC(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818638	0	39	-1.0	-48.95	324.28	0.36	-48.59
CN1C=CC(CC(=O)[N-]S(=O)(=O)CC2CCOC2)=N1	REAL250004818639	0	35	-1.0	-58.40	302.62	0.05	-58.35
O=C([N-]S(=O)(=O)CC1CCOC1)C1(CF)CCC1	REAL250004818640	0	35	-1.0	-45.80	290.90	1.21	-44.59
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)O1	REAL250004818641	0	33	-1.0	-50.24	293.61	0.06	-50.18
N#CCCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818642	0	35	-1.0	-48.68	306.64	1.29	-47.39
O=C([N-]S(=O)(=O)CC1CCOC1)C1(CF)CC1	REAL250004818643	0	32	-1.0	-46.28	277.74	0.77	-45.51
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818644	0	36	-1.0	-52.48	307.67	1.87	-50.61
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818645	0	41	-1.0	-49.73	325.78	2.39	-47.34
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1C[C@H]1C1CCC1	REAL250004818646	0	39	-1.0	-51.27	321.32	2.84	-48.43
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004818647	0	40	-1.0	-50.55	316.15	2.53	-48.02
O=C([N-]S(=O)(=O)CC1CCOC1)[C@]12C[C@H]1COC2	REAL250004818648	0	34	-1.0	-51.71	289.58	-0.78	-52.49
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818649	0	40	-1.0	-50.39	318.95	1.68	-48.71
CC(=CC(=O)[N-]S(=O)(=O)CC1CCOC1)C(C)(C)C	REAL250004818650	0	41	-1.0	-50.45	326.80	2.13	-48.32
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC2CC2C1	REAL250004818651	0	36	-1.0	-49.33	295.22	1.77	-47.56
CC(=CC(=O)[N-]S(=O)(=O)CC1CCOC1)C1=CC=CO1	REAL250004818652	0	36	-1.0	-49.93	310.08	1.61	-48.32
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCCC2CC21	REAL250004818653	0	39	-1.0	-50.09	309.84	2.40	-47.69
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)CC1CCOC1	REAL250004818654	0	35	-1.0	-49.24	307.95	1.70	-47.54
CC1=C(CC(=O)[N-]S(=O)(=O)CC2CCOC2)OC=C1	REAL250004818655	0	35	-1.0	-51.48	301.89	1.05	-50.43
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CN=C2CCCN12	REAL250004818656	0	36	-1.0	-56.98	306.01	1.09	-55.89
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818657	0	40	-1.0	-47.60	329.53	2.02	-45.58
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818658	0	38	-1.0	-51.04	304.05	1.51	-49.53
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818659	0	39	-1.0	-54.23	310.91	1.40	-52.83
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818660	0	35	-1.0	-46.49	305.24	1.39	-45.10
O=C(COCC(F)F)[N-]S(=O)(=O)CC1CCOC1	REAL250004818661	0	32	-1.0	-56.67	290.38	-0.25	-56.92
CCCC=CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818662	0	35	-1.0	-50.44	298.97	1.37	-49.07
O=C([N-]S(=O)(=O)CC1CCOC1)C1=NC=CC=C1F	REAL250004818663	0	31	-1.0	-59.94	278.61	-0.14	-60.08
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818664	0	32	-1.0	-53.34	282.03	0.18	-53.16
COCC(OC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818665	0	36	-1.0	-49.78	306.24	-1.37	-51.15
CCCC(OCC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818666	0	41	-1.0	-51.12	340.24	1.74	-49.38
COC1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250004818667	0	36	-1.0	-49.15	300.68	-0.44	-49.59
CCOC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250004818668	0	39	-1.0	-52.77	325.09	1.71	-51.06
CC(CF)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818669	0	31	-1.0	-43.66	269.14	0.00	-43.66
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CN(C2CC2)N=C1	REAL250004818670	0	36	-1.0	-52.32	314.47	0.85	-51.47
O=C(CC1=CSC=N1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818671	0	31	-1.0	-53.68	284.07	-0.56	-54.24
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1COC(=O)N1	REAL250004818672	0	31	-1.0	-48.59	274.73	-4.12	-52.71
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818673	0	35	-1.0	-49.17	302.51	1.85	-47.32
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818673	1	36	0.0	-44.60	304.88	2.33	-42.27
CCOC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250004818674	0	39	-1.0	-49.74	319.58	0.49	-49.25
COC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CCC1	REAL250004818675	0	39	-1.0	-52.71	317.01	1.49	-51.22
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004818676	0	34	-1.0	-49.54	288.82	-0.59	-50.13
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004818677	0	36	-1.0	-49.96	295.01	1.91	-48.05
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC2(CC2)C1	REAL250004818678	0	36	-1.0	-49.70	301.89	1.89	-47.81
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818679	0	35	-1.0	-52.77	302.57	0.18	-52.59
CCOC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C(C)C	REAL250004818680	0	41	-1.0	-51.64	331.54	1.94	-49.70
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818681	0	38	-1.0	-45.97	306.37	-1.06	-47.03
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818682	0	31	-1.0	-47.29	274.69	-0.39	-47.68
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818683	0	34	-1.0	-47.66	298.40	0.28	-47.38
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004818684	0	36	-1.0	-50.08	314.69	1.88	-48.20
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818685	0	38	-1.0	-46.48	315.68	-1.64	-48.12
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1CCC(=O)O1	REAL250004818686	0	32	-1.0	-54.47	281.69	0.51	-53.96
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818687	0	34	-1.0	-48.56	295.45	-1.50	-50.06
O=C([N-]S(=O)(=O)CC1CCOC1)C12CC1CCCC2	REAL250004818688	0	39	-1.0	-52.59	309.93	2.42	-50.17
O=C([N-]S(=O)(=O)CC1CCOC1)C1(C(F)F)CCC1	REAL250004818689	0	35	-1.0	-46.52	297.49	1.32	-45.20
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818690	0	38	-1.0	-53.25	311.10	0.56	-52.69
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC(C2CC2)C1	REAL250004818691	0	39	-1.0	-51.19	319.40	2.74	-48.45
O=C([N-]S(=O)(=O)CC1CCOC1)C1(F)CCOCC1	REAL250004818692	0	36	-1.0	-47.63	301.03	-0.65	-48.28
CC1C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1C1CC1	REAL250004818693	0	39	-1.0	-51.05	322.80	2.81	-48.24
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCCC12CC2	REAL250004818694	0	39	-1.0	-51.32	316.44	2.28	-49.04
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818695	0	38	-1.0	-46.00	314.51	0.96	-45.04
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CC=CN=N1	REAL250004818696	0	30	-1.0	-53.92	269.09	-1.31	-55.23
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C(C)O1	REAL250004818697	0	39	-1.0	-47.56	312.80	0.02	-47.54
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC2CC1C1CC12	REAL250004818698	0	40	-1.0	-50.04	304.19	2.19	-47.85
COCC=CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818699	0	33	-1.0	-51.67	289.73	-1.13	-52.80
N#CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=CO1	REAL250004818700	0	30	-1.0	-46.57	283.98	0.05	-46.52
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818701	0	31	-1.0	-54.29	276.15	-0.58	-54.87
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818702	0	39	-1.0	-51.37	320.19	2.77	-48.60
CN1N=NC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=N1	REAL250004818703	0	30	-1.0	-52.97	271.89	-2.72	-55.69
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CC2CCOC2)O1	REAL250004818704	0	34	-1.0	-51.77	298.00	-2.13	-53.90
CC1=COC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250004818705	0	32	-1.0	-52.90	284.75	0.22	-52.68
O=C(CC1CCNC1=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818706	0	36	-1.0	-62.86	299.02	-1.20	-64.06
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818707	0	35	-1.0	-50.40	296.18	-2.92	-53.32
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)NC=N1	REAL250004818708	0	32	-1.0	-50.79	279.56	-0.46	-51.25
CCCC(CC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818709	0	40	-1.0	-48.44	318.82	2.55	-45.89
O=C([N-]S(=O)(=O)CC1CCOC1)C1C2(CC2)C12CC2	REAL250004818710	0	37	-1.0	-52.39	318.74	3.00	-49.39
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCC=CCC1	REAL250004818711	0	39	-1.0	-49.26	308.77	2.33	-46.93
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC(F)(F)C1	REAL250004818712	0	35	-1.0	-44.81	299.74	1.19	-43.62
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC(=O)N1	REAL250004818713	0	36	-1.0	-47.47	303.94	-2.27	-49.74
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818714	0	39	-1.0	-49.34	327.06	3.10	-46.24
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818715	0	38	-1.0	-45.97	304.65	1.41	-44.56
O=C(COC1CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818716	0	33	-1.0	-52.15	285.52	0.29	-51.86
CC1COC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250004818717	0	36	-1.0	-53.46	300.09	0.33	-53.13
C=C1CCC(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818718	0	39	-1.0	-49.31	315.12	2.27	-47.04
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CC=NN1C1CC1	REAL250004818719	0	36	-1.0	-50.44	308.53	1.49	-48.95
CC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CCCO1	REAL250004818720	0	39	-1.0	-50.08	311.15	0.92	-49.16
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CC1(C)C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1(F)F	REAL250004818811	0	35	-1.0	-47.70	297.63	1.31	-46.39
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CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=NS1	REAL250004818828	0	31	-1.0	-45.76	281.36	0.06	-45.70
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COC(=O)C(OC)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818830	0	35	-1.0	-51.83	310.23	-0.24	-52.07
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C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250004818838	1	41	0.0	-53.71	322.02	1.61	-52.10
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CCC(CC(=O)[N-]S(=O)(=O)CC1CCOC1)OC	REAL250004818840	0	38	-1.0	-49.32	311.39	0.41	-48.91
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818841	0	37	-1.0	-44.25	311.18	0.61	-43.64
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818842	0	38	-1.0	-50.88	312.93	2.06	-48.82
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC2CCOC2)=N1	REAL250004818843	0	37	-1.0	-56.04	311.69	1.02	-55.02
CC12CC(C(=O)[N-]S(=O)(=O)CC3CCOC3)(C1)CO2	REAL250004818844	0	37	-1.0	-48.44	309.49	-0.34	-48.78
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O=C(CC1CC(=O)C1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818847	0	34	-1.0	-49.00	291.23	0.43	-48.57
C#CCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCC1	REAL250004818848	0	40	-1.0	-52.28	328.93	3.25	-49.03
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250004818849	0	41	-1.0	-50.14	331.29	2.47	-47.67
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818850	0	33	-1.0	-47.60	290.23	0.28	-47.32
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818851	0	35	-1.0	-42.00	300.26	0.62	-41.38
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818852	0	36	-1.0	-52.08	310.52	2.78	-49.30
CC12CC(C(=O)[N-]S(=O)(=O)CC3CCOC3)(C1)OC2	REAL250004818853	0	37	-1.0	-52.38	306.67	-0.25	-52.63
CC1(F)CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250004818854	0	35	-1.0	-46.62	294.81	1.26	-45.36
CCSCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818855	0	32	-1.0	-49.72	287.32	0.54	-49.18
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCOC2)O1	REAL250004818856	0	36	-1.0	-53.94	297.92	0.56	-53.38
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250004818857	0	34	-1.0	-55.29	305.47	2.88	-52.41
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CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818860	0	36	-1.0	-45.62	306.48	1.43	-44.19
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CC1=CCC(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250004818862	0	39	-1.0	-49.42	317.72	2.28	-47.14
CC[C@H](CC(=O)[N-]S(=O)(=O)CC1CCOC1)C(C)C	REAL250004818863	0	43	-1.0	-48.52	324.14	2.14	-46.38
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CC1CCOC1	REAL250004818864	0	36	-1.0	-49.95	294.35	1.96	-47.99
O=C(C=CC1CCCO1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818865	0	37	-1.0	-52.59	310.75	0.16	-52.43
CCC=CC=CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818866	0	36	-1.0	-50.87	312.65	2.03	-48.84
O=C(CC1CC=CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818867	0	36	-1.0	-49.25	296.62	1.80	-47.45
O=C(CCCCCF)[N-]S(=O)(=O)CC1CCOC1	REAL250004818868	0	37	-1.0	-49.27	313.88	1.69	-47.58
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC(=O)CO1	REAL250004818869	0	32	-1.0	-50.25	279.45	-1.18	-51.43
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818870	0	33	-1.0	-51.00	291.45	-1.30	-52.30
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818871	0	34	-1.0	-49.92	294.97	-1.41	-51.33
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CC1=NN(CC(=O)[N-]S(=O)(=O)CC2CCOC2)N=N1	REAL250004818874	0	33	-1.0	-51.30	292.89	-1.68	-52.98
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818875	0	39	-1.0	-49.31	314.12	2.65	-46.66
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CCCOC1	REAL250004818876	0	34	-1.0	-50.90	285.27	-0.52	-51.42
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O=C([N-]S(=O)(=O)CC1CCOC1)C12CCC(C1)OC2	REAL250004818878	0	37	-1.0	-48.93	302.59	-0.36	-49.29
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O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)CC1CCOC1	REAL250004818880	0	35	-1.0	-49.73	307.78	0.98	-48.75
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CC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CCOC1	REAL250004818882	0	39	-1.0	-46.71	313.13	-0.08	-46.79
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818883	0	32	-1.0	-51.40	273.53	-0.75	-52.15
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CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=NN1C	REAL250004818887	0	35	-1.0	-60.08	303.61	-0.24	-60.32
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CC1(CC(=O)[N-]S(=O)(=O)CC2CCOC2)CCCO1	REAL250004818892	0	39	-1.0	-49.50	307.82	0.86	-48.64
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CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818895	0	43	-1.0	-49.34	338.35	2.44	-46.90
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CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818904	0	35	-1.0	-48.66	306.90	1.59	-47.07
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CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818909	0	38	-1.0	-50.16	318.81	1.29	-48.87
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CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=CCCC1	REAL250004818911	0	39	-1.0	-50.83	310.81	2.14	-48.69
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CC(C)(F)CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818913	0	37	-1.0	-48.01	308.33	1.31	-46.70
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CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818917	0	37	-1.0	-50.69	304.14	0.93	-49.76
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C#CCOCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250004818919	0	31	-1.0	-53.25	283.16	-0.03	-53.28
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CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004818945	0	35	-1.0	-60.87	311.52	3.92	-56.95
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CCC(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004818949	0	31	-1.0	-56.91	281.09	2.55	-54.36
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CC(CF)C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004818951	0	34	-1.0	-52.42	307.61	3.33	-49.09
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CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004818955	0	35	-1.0	-59.72	314.03	2.64	-57.08
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)C=C1	REAL250004818956	0	38	-1.0	-51.07	321.03	2.42	-48.65
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C=C1	REAL250004818957	0	33	-1.0	-51.86	300.40	2.91	-48.95
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=C1	REAL250004818958	0	31	-1.0	-54.46	287.85	2.58	-51.88
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004818959	0	31	-1.0	-51.54	278.32	3.08	-48.46
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C=C1	REAL250004818960	0	34	-1.0	-55.21	305.43	4.69	-50.52
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=C1	REAL250004818961	0	36	-1.0	-49.65	306.02	3.66	-45.99
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)C=C1	REAL250004818962	0	40	-1.0	-51.55	329.96	4.84	-46.71
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004818963	0	39	-1.0	-49.80	332.28	4.62	-45.18
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)C=C1	REAL250004818964	0	31	-1.0	-53.92	296.59	3.54	-50.38
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)C=C1	REAL250004818965	0	34	-1.0	-53.72	306.17	3.38	-50.34
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)C=C1	REAL250004818966	0	38	-1.0	-52.09	323.15	4.83	-47.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=C1	REAL250004818967	0	31	-1.0	-54.49	288.16	2.57	-51.92
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1	REAL250004818968	0	34	-1.0	-51.50	294.52	3.58	-47.92
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=C1	REAL250004818969	0	37	-1.0	-51.32	311.57	4.17	-47.15
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C=C1	REAL250004818970	0	31	-1.0	-53.12	296.62	3.61	-49.51
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=C1	REAL250004818971	0	39	-1.0	-48.50	320.99	4.18	-44.32
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004818972	0	34	-1.0	-52.28	302.37	2.64	-49.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C=C1	REAL250004818973	0	34	-1.0	-52.31	297.28	3.60	-48.71
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C=C1	REAL250004818974	0	39	-1.0	-50.01	328.35	4.35	-45.66
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)C=C1	REAL250004818975	0	34	-1.0	-53.50	309.83	2.36	-51.14
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C=C1	REAL250004818976	0	38	-1.0	-50.96	321.81	4.72	-46.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC#N)C=C1	REAL250004818977	0	32	-1.0	-52.60	311.67	3.36	-49.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)C=C1	REAL250004818978	0	35	-1.0	-55.04	309.51	4.53	-50.51
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)SC)C=C1	REAL250004818979	0	34	-1.0	-52.01	309.40	3.30	-48.71
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCO2)C=C1	REAL250004818980	0	36	-1.0	-51.38	312.93	1.68	-49.70
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCOC)C=C1	REAL250004818981	0	37	-1.0	-51.42	322.96	2.13	-49.29
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004818982	0	37	-1.0	-52.99	322.60	3.33	-49.66
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004818983	0	40	-1.0	-51.44	344.82	3.09	-48.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC(C)C)C=C1	REAL250004818984	0	40	-1.0	-48.24	343.59	3.07	-45.17
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)C=C1	REAL250004818985	0	35	-1.0	-59.64	310.78	3.15	-56.49
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COCC2CC2)C=C1	REAL250004818986	0	38	-1.0	-52.76	334.04	4.22	-48.54
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)C=C1	REAL250004818987	0	40	-1.0	-50.85	330.99	4.92	-45.93
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1	REAL250004818988	0	34	-1.0	-52.08	299.68	3.75	-48.33
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)CC)C=C1	REAL250004818989	0	39	-1.0	-49.97	322.60	4.82	-45.15
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004818990	0	42	-1.0	-49.69	353.78	5.40	-44.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCNC(C)=O)C=C1	REAL250004818991	0	37	-1.0	-56.93	328.58	0.62	-56.31
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)C=C1	REAL250004818992	0	38	-1.0	-56.08	323.89	3.36	-52.72
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004818993	0	38	-1.0	-49.94	333.87	2.97	-46.97
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)NC(C)=O)C=C1	REAL250004818994	0	37	-1.0	-48.42	327.02	0.81	-47.61
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)O2)C=C1	REAL250004818995	0	34	-1.0	-55.32	309.77	3.40	-51.92
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004818996	0	35	-1.0	-50.92	325.13	4.17	-46.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)C=C1	REAL250004818997	0	34	-1.0	-55.02	305.74	3.26	-51.76
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CN(C)C(C)=O)C=C1	REAL250004818998	0	37	-1.0	-58.73	325.38	2.35	-56.38
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CSC)C=C1	REAL250004818999	0	31	-1.0	-50.67	290.85	2.72	-47.95
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC)C=C1	REAL250004819000	0	36	-1.0	-50.61	306.47	3.59	-47.02
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCSC)C=C1	REAL250004819001	0	34	-1.0	-47.72	312.52	3.53	-44.19
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1	REAL250004819002	0	36	-1.0	-50.97	308.22	3.49	-47.48
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1	REAL250004819003	0	33	-1.0	-50.04	288.34	2.95	-47.09
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819004	0	36	-1.0	-49.90	310.79	3.84	-46.06
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819005	0	33	-1.0	-49.75	289.29	3.05	-46.70
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1	REAL250004819006	0	34	-1.0	-50.32	298.74	3.83	-46.49
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C2CC2)C=C1	REAL250004819007	0	38	-1.0	-52.39	324.72	5.03	-47.36
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C=C1	REAL250004819008	0	38	-1.0	-53.98	323.24	4.90	-49.08
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=C1	REAL250004819009	0	34	-1.0	-52.49	300.73	2.38	-50.11
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819010	0	40	-1.0	-52.25	343.93	4.16	-48.09
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819011	0	40	-1.0	-51.73	340.46	5.14	-46.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=C1	REAL250004819012	0	34	-1.0	-52.49	300.73	2.38	-50.11
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)C=C1	REAL250004819013	0	40	-1.0	-49.80	335.67	5.11	-44.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)C)C=C1	REAL250004819014	0	37	-1.0	-52.63	322.64	3.37	-49.26
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819015	0	38	-1.0	-51.83	336.68	4.00	-47.83
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C=C1	REAL250004819016	0	35	-1.0	-47.41	308.34	-0.12	-47.53
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819017	0	37	-1.0	-52.20	323.86	3.44	-48.76
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCOC)C=C1	REAL250004819018	0	40	-1.0	-49.39	344.46	2.91	-46.48
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)OC)C=C1	REAL250004819019	0	37	-1.0	-51.47	322.08	3.20	-48.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)C=C1	REAL250004819020	0	34	-1.0	-48.75	304.36	2.83	-45.92
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC)C=C1	REAL250004819021	0	39	-1.0	-51.75	322.45	3.97	-47.78
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)OC)C=C1	REAL250004819022	0	37	-1.0	-51.92	320.60	2.91	-49.01
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819023	0	42	-1.0	-49.57	345.74	5.08	-44.49
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)C=C1	REAL250004819024	0	38	-1.0	-49.03	320.99	2.44	-46.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)C=C1	REAL250004819025	0	30	-1.0	-57.28	291.13	1.48	-55.80
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819026	0	37	-1.0	-53.29	318.20	4.41	-48.88
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)C=C1	REAL250004819027	0	33	-1.0	-55.85	302.25	-0.06	-55.91
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)C=C1	REAL250004819028	0	40	-1.0	-52.67	330.19	4.68	-47.99
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=C1	REAL250004819029	0	30	-1.0	-55.72	282.68	-0.91	-56.63
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)COC)C=C1	REAL250004819030	0	37	-1.0	-48.10	321.19	2.05	-46.05
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819031	0	35	-1.0	-52.43	315.27	3.21	-49.22
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819032	0	40	-1.0	-52.06	345.36	4.22	-47.84
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819033	0	34	-1.0	-49.49	302.10	3.62	-45.87
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=C1	REAL250004819034	0	37	-1.0	-49.89	320.90	4.62	-45.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C=C1	REAL250004819035	0	39	-1.0	-50.09	322.37	4.15	-45.94
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)C=C1	REAL250004819036	0	42	-1.0	-49.32	334.27	4.52	-44.80
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)OC)C=C1	REAL250004819037	0	37	-1.0	-53.89	314.24	2.82	-51.07
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819038	0	39	-1.0	-50.77	327.97	4.35	-46.42
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)C=C1	REAL250004819039	0	42	-1.0	-50.27	344.52	4.74	-45.53
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1	REAL250004819040	0	35	-1.0	-50.78	303.33	4.07	-46.71
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)C=C1	REAL250004819041	0	38	-1.0	-50.07	322.02	2.34	-47.73
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=C1	REAL250004819042	0	37	-1.0	-50.77	315.69	4.36	-46.41
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)CC)C=C1	REAL250004819043	0	42	-1.0	-48.69	335.21	4.66	-44.03
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819044	0	34	-1.0	-52.26	302.47	3.66	-48.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC)CC2)C=C1	REAL250004819045	0	37	-1.0	-53.46	320.65	4.26	-49.20
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)C=C1	REAL250004819046	0	40	-1.0	-50.17	337.52	5.14	-45.03
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=C1	REAL250004819047	0	33	-1.0	-52.51	295.56	2.16	-50.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=C1	REAL250004819048	0	37	-1.0	-50.37	318.29	4.42	-45.95
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC)CCC2)C=C1	REAL250004819049	0	40	-1.0	-53.78	333.42	4.71	-49.07
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819050	0	37	-1.0	-47.90	323.32	2.33	-45.57
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=C1	REAL250004819051	0	37	-1.0	-52.58	313.17	4.10	-48.48
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819052	0	37	-1.0	-49.82	323.60	4.40	-45.42
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(CC)C=C2)CC1	REAL250004819053	0	40	-1.0	-53.94	342.20	5.02	-48.92
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1	REAL250004819054	0	35	-1.0	-54.17	305.84	4.18	-49.99
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)C=C1	REAL250004819055	0	35	-1.0	-60.04	314.60	4.19	-55.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1	REAL250004819056	0	35	-1.0	-53.94	306.97	4.29	-49.65
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)C=C1	REAL250004819057	0	38	-1.0	-54.22	322.50	2.44	-51.78
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC)COC2)C=C1	REAL250004819058	0	38	-1.0	-52.88	323.01	2.20	-50.68
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)COC)C=C1	REAL250004819059	0	40	-1.0	-50.72	338.96	2.77	-47.95
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)CC)C=C1	REAL250004819060	0	40	-1.0	-51.81	332.00	4.93	-46.88
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819061	0	34	-1.0	-53.40	298.23	3.66	-49.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C=C1	REAL250004819062	0	38	-1.0	-52.92	325.62	5.02	-47.90
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(CC)CC)C=C1	REAL250004819063	0	42	-1.0	-50.44	338.38	4.83	-45.61
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1)CC	REAL250004819064	0	40	-1.0	-51.78	337.57	5.09	-46.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)C=C1	REAL250004819065	0	40	-1.0	-54.06	333.65	4.64	-49.42
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCSC2)C=C1	REAL250004819066	0	35	-1.0	-46.40	310.64	3.89	-42.51
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=C1	REAL250004819067	0	37	-1.0	-51.40	314.27	4.17	-47.23
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1	REAL250004819068	0	34	-1.0	-52.19	298.02	3.75	-48.44
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CSC)C=C1	REAL250004819069	0	32	-1.0	-51.26	303.46	3.20	-48.06
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=C1	REAL250004819070	0	37	-1.0	-51.59	314.94	4.29	-47.30
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)COC)C=C1	REAL250004819071	0	40	-1.0	-48.63	339.82	2.69	-45.94
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C=C1	REAL250004819072	0	34	-1.0	-51.97	308.55	3.41	-48.56
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)C=C1	REAL250004819073	0	38	-1.0	-54.14	322.05	3.67	-50.47
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)C=C1	REAL250004819074	0	38	-1.0	-53.79	322.09	4.85	-48.94
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)CC)C=C1	REAL250004819075	0	40	-1.0	-52.95	343.40	4.18	-48.77
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=C1	REAL250004819076	0	37	-1.0	-51.59	314.91	4.29	-47.30
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=C1	REAL250004819077	0	35	-1.0	-47.63	305.04	1.42	-46.21
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)C=C1	REAL250004819078	0	40	-1.0	-52.04	326.90	4.67	-47.37
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)C=C1	REAL250004819079	0	40	-1.0	-53.24	336.67	3.77	-49.47
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819080	0	38	-1.0	-49.80	338.07	5.14	-44.66
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(COC)CC2)C=C1	REAL250004819081	0	38	-1.0	-55.66	328.87	3.50	-52.16
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)C=C1	REAL250004819082	0	33	-1.0	-51.50	300.52	-0.11	-51.61
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819083	0	36	-1.0	-48.68	329.10	2.87	-45.81
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)C=C1	REAL250004819084	0	40	-1.0	-51.81	331.47	4.79	-47.02
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C=C1	REAL250004819085	0	32	-1.0	-46.45	295.34	2.70	-43.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(CC)CC)C=C1	REAL250004819086	0	42	-1.0	-52.69	338.39	4.45	-48.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C=C1	REAL250004819087	0	36	-1.0	-52.82	312.50	2.49	-50.33
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819088	0	38	-1.0	-52.26	338.40	5.31	-46.95
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)C=C1	REAL250004819089	0	38	-1.0	-48.51	321.33	2.08	-46.43
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C=C1	REAL250004819090	0	38	-1.0	-51.64	321.44	4.73	-46.91
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(OC)CCC2)C=C1	REAL250004819091	0	38	-1.0	-51.49	322.40	2.53	-48.96
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(C)=O)C=C1	REAL250004819092	0	34	-1.0	-47.78	306.16	-0.01	-47.79
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)OC)C=C1	REAL250004819093	0	40	-1.0	-51.16	342.50	2.90	-48.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)CC)C=C1	REAL250004819094	0	42	-1.0	-50.15	340.37	4.78	-45.37
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819095	0	35	-1.0	-51.31	316.57	4.36	-46.95
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=C1	REAL250004819096	0	37	-1.0	-50.22	318.72	4.33	-45.89
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)CC)C=C1	REAL250004819097	0	39	-1.0	-49.80	324.25	4.33	-45.47
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004819098	0	34	-1.0	-52.09	299.69	3.75	-48.34
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C)=C2)C=C1	REAL250004819099	0	34	-1.0	-54.68	310.07	3.40	-51.28
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C=C1	REAL250004819100	0	34	-1.0	-57.78	306.88	1.73	-56.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)C=C1	REAL250004819101	0	38	-1.0	-48.12	322.71	2.38	-45.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)C=C1	REAL250004819102	0	36	-1.0	-50.20	315.06	3.59	-46.61
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C=C1	REAL250004819103	0	34	-1.0	-51.49	308.54	3.23	-48.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(OC)C(C)C)C=C1	REAL250004819104	0	40	-1.0	-52.39	334.69	4.17	-48.22
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)C=C1	REAL250004819105	0	37	-1.0	-50.65	317.00	4.18	-46.47
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004819106	0	34	-1.0	-52.07	299.69	3.75	-48.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(C)=O)C=C1	REAL250004819107	0	38	-1.0	-58.86	333.99	3.75	-55.11
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C=C1	REAL250004819108	0	32	-1.0	-51.97	296.27	2.60	-49.37
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)C=C1	REAL250004819109	0	37	-1.0	-51.06	317.33	4.24	-46.82
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C=C1	REAL250004819110	0	34	-1.0	-50.07	300.94	3.61	-46.46
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819111	0	42	-1.0	-50.69	349.47	5.13	-45.56
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)C=C1	REAL250004819112	0	33	-1.0	-44.58	299.38	1.43	-43.15
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)OC)C=C1	REAL250004819113	0	40	-1.0	-53.18	330.34	3.56	-49.62
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)C=C1	REAL250004819114	0	30	-1.0	-53.28	291.88	1.62	-51.66
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C=C1	REAL250004819115	0	37	-1.0	-42.00	320.27	3.79	-38.21
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(CC)OC)C=C1	REAL250004819116	0	40	-1.0	-50.46	331.24	2.58	-47.88
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)F)C=C1	REAL250004819117	0	33	-1.0	-48.83	301.95	3.33	-45.50
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819118	0	37	-1.0	-53.80	319.21	4.35	-49.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)C=C1	REAL250004819119	0	36	-1.0	-52.80	314.92	1.79	-51.01
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(OC)C2CC2)C=C1	REAL250004819120	0	38	-1.0	-52.16	330.58	4.09	-48.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)C=C1	REAL250004819121	0	38	-1.0	-50.02	322.15	2.34	-47.68
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(SC)CC2)C=C1	REAL250004819122	0	35	-1.0	-51.47	322.83	4.14	-47.33
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)CC)C=C1	REAL250004819123	0	42	-1.0	-50.03	346.59	5.01	-45.02
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)C=C1	REAL250004819124	0	40	-1.0	-51.83	334.81	4.68	-47.15
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COC(F)F)C=C1	REAL250004819125	0	31	-1.0	-50.05	292.11	2.03	-48.02
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)C=C1	REAL250004819126	0	33	-1.0	-52.98	304.18	0.71	-52.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC)C=C1	REAL250004819127	0	37	-1.0	-52.24	321.10	4.51	-47.73
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C=C1	REAL250004819128	0	31	-1.0	-49.54	291.31	3.23	-46.31
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(C)C)C=C1	REAL250004819129	0	42	-1.0	-49.97	349.85	5.12	-44.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)C=C1	REAL250004819130	0	30	-1.0	-55.51	290.42	2.03	-53.48
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819131	0	36	-1.0	-54.78	328.39	3.87	-50.91
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819132	0	37	-1.0	-51.95	318.97	4.36	-47.59
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819133	0	37	-1.0	-50.60	316.98	3.88	-46.72
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CSC2CC2)C=C1	REAL250004819134	0	35	-1.0	-51.01	322.90	4.42	-46.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C=C1	REAL250004819135	0	38	-1.0	-52.50	331.99	5.32	-47.18
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819136	0	40	-1.0	-51.30	337.38	4.58	-46.72
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2CC)C=C1	REAL250004819137	0	37	-1.0	-52.21	321.09	4.51	-47.70
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=C1	REAL250004819138	0	34	-1.0	-53.32	310.14	3.57	-49.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)C=C1	REAL250004819139	0	35	-1.0	-58.09	315.77	3.92	-54.17
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819140	0	40	-1.0	-51.58	343.56	3.98	-47.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)C=C1	REAL250004819141	0	34	-1.0	-61.68	309.29	2.34	-59.34
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819142	0	40	-1.0	-52.12	342.60	5.29	-46.83
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)C=C1	REAL250004819143	0	30	-1.0	-51.18	291.57	1.74	-49.44
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)C=C1	REAL250004819144	0	40	-1.0	-50.01	342.40	5.40	-44.61
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=C1	REAL250004819145	0	37	-1.0	-50.55	320.10	4.50	-46.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)C=C1	REAL250004819146	0	33	-1.0	-55.86	304.79	0.86	-55.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)C=C1	REAL250004819147	0	34	-1.0	-52.87	304.56	4.19	-48.68
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819148	0	38	-1.0	-49.77	331.68	4.57	-45.20
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)C=C1	REAL250004819149	0	37	-1.0	-50.39	327.29	4.40	-45.99
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)C=C1	REAL250004819150	0	40	-1.0	-52.26	331.75	4.74	-47.52
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)C=C1	REAL250004819151	0	40	-1.0	-51.60	334.99	4.89	-46.71
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C=C1	REAL250004819152	0	33	-1.0	-45.70	307.27	3.43	-42.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1	REAL250004819153	0	35	-1.0	-52.63	310.76	4.54	-48.09
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)C=C1	REAL250004819154	0	35	-1.0	-52.03	313.27	4.37	-47.66
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C=C1	REAL250004819155	0	34	-1.0	-56.28	302.71	3.85	-52.43
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819156	0	40	-1.0	-50.11	333.06	4.43	-45.68
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1	REAL250004819157	0	31	-1.0	-49.84	284.97	3.12	-46.72
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(OC)CC2)C=C1	REAL250004819158	0	35	-1.0	-51.63	310.49	1.99	-49.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C=C1	REAL250004819159	0	36	-1.0	-48.17	314.82	3.28	-44.89
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)C=C1	REAL250004819160	0	37	-1.0	-55.15	318.38	4.48	-50.67
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC#N)C=C1	REAL250004819161	0	37	-1.0	-50.49	331.64	4.35	-46.14
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C=C1	REAL250004819162	0	34	-1.0	-55.30	302.21	4.14	-51.16
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C=C1	REAL250004819163	0	36	-1.0	-53.38	314.58	2.27	-51.11
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819164	0	42	-1.0	-52.01	343.94	4.74	-47.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)C=C1	REAL250004819165	0	38	-1.0	-51.55	322.03	4.91	-46.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)C=C1	REAL250004819166	0	40	-1.0	-52.95	331.23	4.54	-48.41
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819167	0	37	-1.0	-52.08	323.97	4.43	-47.65
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2C)C=C1	REAL250004819168	0	34	-1.0	-54.47	307.02	3.26	-51.21
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(OC)C2)C=C1	REAL250004819169	0	38	-1.0	-50.89	327.90	2.55	-48.34
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=C1	REAL250004819170	0	33	-1.0	-45.22	294.33	3.07	-42.15
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)C=C1	REAL250004819171	0	33	-1.0	-48.63	300.23	-1.13	-49.76
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C=C1	REAL250004819172	0	36	-1.0	-51.40	313.97	2.46	-48.94
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C=C1	REAL250004819173	0	38	-1.0	-51.50	322.23	4.91	-46.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C=C1	REAL250004819174	0	38	-1.0	-51.31	326.88	4.96	-46.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C)C=C1	REAL250004819175	0	33	-1.0	-47.73	301.93	2.64	-45.09
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)C=C1	REAL250004819176	0	34	-1.0	-54.33	306.30	3.65	-50.68
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819177	0	40	-1.0	-54.27	336.09	3.75	-50.52
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C=C1	REAL250004819178	0	32	-1.0	-56.11	296.31	1.69	-54.42
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CCOC)C=C1	REAL250004819179	0	35	-1.0	-53.07	314.74	1.93	-51.14
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)C=C1	REAL250004819180	0	33	-1.0	-56.91	301.16	2.48	-54.43
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)C=C1	REAL250004819181	0	32	-1.0	-54.16	299.10	0.26	-53.90
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CO2)C=C1	REAL250004819182	0	34	-1.0	-54.72	309.75	3.27	-51.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)C=C1	REAL250004819183	0	34	-1.0	-51.78	304.55	2.64	-49.14
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819184	0	42	-1.0	-50.16	344.09	5.59	-44.57
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819185	0	40	-1.0	-48.03	329.64	4.58	-43.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=C1	REAL250004819186	0	35	-1.0	-53.11	312.73	3.42	-49.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)C=C1	REAL250004819187	0	38	-1.0	-54.32	324.61	3.49	-50.83
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C=C1	REAL250004819188	0	38	-1.0	-52.41	322.48	5.29	-47.12
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819189	0	33	-1.0	-52.08	318.10	4.14	-47.94
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C=C1	REAL250004819190	0	32	-1.0	-61.20	296.90	1.98	-59.22
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)C=C1	REAL250004819191	0	33	-1.0	-49.18	302.78	2.68	-46.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C=C1	REAL250004819192	0	38	-1.0	-54.35	323.74	4.87	-49.48
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)C=C1	REAL250004819193	0	38	-1.0	-52.26	323.19	4.60	-47.66
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819194	0	40	-1.0	-48.95	339.34	4.89	-44.06
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)C=C1	REAL250004819195	0	31	-1.0	-48.42	294.28	2.70	-45.72
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)C=C1	REAL250004819196	0	38	-1.0	-51.35	322.97	4.59	-46.76
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(=O)NC)C=C1	REAL250004819197	0	37	-1.0	-51.20	327.40	0.60	-50.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)C=C1	REAL250004819198	0	40	-1.0	-50.15	337.25	4.98	-45.17
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C=C1	REAL250004819199	0	34	-1.0	-55.58	298.55	3.68	-51.90
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(OC)CC2)C=C1	REAL250004819200	0	38	-1.0	-54.43	328.44	3.94	-50.49
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=C1	REAL250004819201	0	34	-1.0	-54.14	306.34	3.88	-50.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)C=C1	REAL250004819202	0	36	-1.0	-45.61	313.22	3.57	-42.04
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)C=C1	REAL250004819203	0	36	-1.0	-53.55	313.87	3.55	-50.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)C=C1	REAL250004819204	0	37	-1.0	-48.82	322.25	4.45	-44.37
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819205	0	40	-1.0	-49.94	345.24	5.07	-44.87
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=C1	REAL250004819206	0	32	-1.0	-46.11	299.30	3.50	-42.61
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=C1	REAL250004819207	0	32	-1.0	-58.67	295.28	3.37	-55.30
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819208	0	37	-1.0	-49.57	323.71	4.28	-45.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)C(C)C)C=C1	REAL250004819209	0	42	-1.0	-49.84	336.62	4.71	-45.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C(C)C)C=C1	REAL250004819210	0	40	-1.0	-52.12	335.79	4.85	-47.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)C=C1	REAL250004819211	0	35	-1.0	-53.93	312.69	4.61	-49.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C=C1	REAL250004819212	0	34	-1.0	-47.40	300.73	3.66	-43.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC)C=C1	REAL250004819213	0	33	-1.0	-48.64	295.77	3.10	-45.54
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)C=C1	REAL250004819214	0	40	-1.0	-52.91	328.53	4.55	-48.36
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)C=C1	REAL250004819215	0	36	-1.0	-52.17	312.46	2.96	-49.21
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C=C1	REAL250004819216	0	34	-1.0	-50.78	305.47	-0.88	-51.66
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=C1	REAL250004819217	0	31	-1.0	-55.64	284.51	3.13	-52.51
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)C=C1	REAL250004819218	0	32	-1.0	-50.76	298.12	1.45	-49.31
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC=C(C)C)C=C1	REAL250004819219	0	40	-1.0	-50.06	340.74	5.02	-45.04
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1	REAL250004819220	0	35	-1.0	-52.52	313.36	4.48	-48.04
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)C=C1	REAL250004819221	0	37	-1.0	-48.89	327.66	4.65	-44.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)C=C1	REAL250004819222	0	33	-1.0	-48.54	300.20	-1.11	-49.65
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)C=C1	REAL250004819223	0	33	-1.0	-48.63	300.23	-1.13	-49.76
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)=CC2CC2)C=C1	REAL250004819224	0	38	-1.0	-53.64	329.14	5.20	-48.44
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)C=C1	REAL250004819225	0	38	-1.0	-48.02	333.68	3.11	-44.91
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)C=C1	REAL250004819226	0	37	-1.0	-48.75	317.62	4.14	-44.61
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004819227	0	34	-1.0	-52.09	299.69	3.75	-48.34
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(CC)OC)C=C1	REAL250004819228	0	40	-1.0	-51.26	336.38	3.57	-47.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)C=C1	REAL250004819229	0	40	-1.0	-52.56	340.17	5.06	-47.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C=C1	REAL250004819230	0	36	-1.0	-54.93	311.96	2.23	-52.70
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C=C1	REAL250004819231	0	38	-1.0	-50.96	321.80	4.73	-46.23
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C=C1	REAL250004819232	0	36	-1.0	-50.45	318.44	3.44	-47.01
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C=C1	REAL250004819233	0	37	-1.0	-43.43	325.26	3.68	-39.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)C=C1	REAL250004819234	0	37	-1.0	-48.20	321.96	4.26	-43.94
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819235	0	34	-1.0	-51.00	312.32	3.61	-47.39
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)C=C1	REAL250004819236	0	38	-1.0	-54.71	325.18	3.68	-51.03
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C=C1	REAL250004819237	0	38	-1.0	-51.73	321.58	4.99	-46.74
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819238	0	38	-1.0	-52.65	337.65	5.10	-47.55
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)C=C1	REAL250004819239	0	38	-1.0	-50.91	323.83	4.81	-46.10
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)C=C1	REAL250004819240	0	34	-1.0	-51.06	306.68	1.93	-49.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)C=C1	REAL250004819241	0	35	-1.0	-54.95	313.37	4.36	-50.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)C=C1	REAL250004819242	0	36	-1.0	-52.24	312.49	2.49	-49.75
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(CC)C=C2)CCC1	REAL250004819243	0	38	-1.0	-53.41	322.85	4.87	-48.54
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)C=C1	REAL250004819244	0	38	-1.0	-53.70	326.42	4.87	-48.83
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)C=C1	REAL250004819245	0	32	-1.0	-49.86	296.38	2.73	-47.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)C=C1	REAL250004819246	0	34	-1.0	-52.50	300.74	2.38	-50.12
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C=C1	REAL250004819247	0	38	-1.0	-52.10	320.81	4.81	-47.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C=C1	REAL250004819248	0	31	-1.0	-49.82	289.80	3.28	-46.54
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C=C1	REAL250004819249	0	31	-1.0	-49.86	289.80	3.27	-46.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)C=C1	REAL250004819250	0	38	-1.0	-54.40	327.73	4.91	-49.49
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)C=C1	REAL250004819251	0	34	-1.0	-54.37	306.30	3.65	-50.72
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)C=C1	REAL250004819252	0	37	-1.0	-49.62	320.81	4.35	-45.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C=C1	REAL250004819253	0	36	-1.0	-49.86	312.16	2.08	-47.78
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=C1	REAL250004819254	0	37	-1.0	-51.34	311.02	4.39	-46.95
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)C=C1	REAL250004819255	0	38	-1.0	-50.87	318.37	2.27	-48.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)C=C1	REAL250004819256	0	33	-1.0	-54.95	302.76	4.15	-50.80
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819257	0	33	-1.0	-54.16	308.15	3.17	-50.99
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004819258	0	33	-1.0	-53.31	301.19	4.24	-49.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=C1	REAL250004819259	0	32	-1.0	-49.04	292.25	-1.35	-50.39
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)C=C1	REAL250004819260	0	38	-1.0	-52.51	329.80	5.01	-47.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)C=C1	REAL250004819261	0	33	-1.0	-51.90	304.55	0.03	-51.87
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004819262	0	32	-1.0	-58.88	296.46	1.76	-57.12
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC1	REAL250004819263	0	32	-1.0	-55.78	286.93	2.25	-53.53
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004819264	0	37	-1.0	-53.79	314.63	2.79	-51.00
CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819265	0	40	-1.0	-54.10	340.90	3.79	-50.31
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004819266	0	32	-1.0	-59.22	296.78	1.76	-57.46
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004819267	0	35	-1.0	-55.80	303.14	2.75	-53.05
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004819268	0	38	-1.0	-55.87	319.47	3.33	-52.54
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004819269	0	40	-1.0	-52.60	329.60	3.25	-49.35
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819270	0	35	-1.0	-56.78	310.98	1.68	-55.10
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004819271	0	35	-1.0	-56.52	305.89	2.72	-53.80
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004819272	0	40	-1.0	-54.35	336.97	3.52	-50.83
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC1C	REAL250004819273	0	35	-1.0	-56.47	308.30	2.92	-53.55
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819274	0	40	-1.0	-54.05	330.93	4.04	-50.01
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CSC	REAL250004819275	0	32	-1.0	-55.01	299.47	1.89	-53.12
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819276	0	37	-1.0	-54.89	315.08	2.76	-52.13
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004819277	0	37	-1.0	-55.13	316.85	2.67	-52.46
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)C	REAL250004819278	0	34	-1.0	-54.25	296.95	2.12	-52.13
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819279	0	37	-1.0	-54.23	319.40	3.00	-51.23
CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819280	0	34	-1.0	-53.95	297.90	2.22	-51.73
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004819281	0	35	-1.0	-54.65	307.35	3.00	-51.65
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004819282	0	35	-1.0	-57.00	309.35	1.42	-55.58
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004819283	0	35	-1.0	-57.00	309.35	1.42	-55.58
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819284	0	40	-1.0	-56.06	331.06	3.15	-52.91
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819285	0	38	-1.0	-57.76	327.42	3.65	-54.11
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004819286	0	31	-1.0	-59.82	291.29	-1.72	-61.54
C=CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819287	0	36	-1.0	-56.99	323.89	2.25	-54.74
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819288	0	35	-1.0	-53.83	310.72	2.79	-51.04
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004819289	0	38	-1.0	-54.30	329.52	3.79	-50.51
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004819290	0	40	-1.0	-54.26	330.97	3.29	-50.97
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819291	0	40	-1.0	-55.16	336.58	3.51	-51.65
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004819292	0	36	-1.0	-55.23	311.94	3.23	-52.00
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004819293	0	38	-1.0	-55.03	324.31	3.52	-51.51
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819294	0	35	-1.0	-56.73	311.08	2.83	-53.90
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2OC)CC1	REAL250004819295	0	38	-1.0	-57.72	329.27	3.44	-54.28
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004819296	0	34	-1.0	-56.68	304.16	1.32	-55.36
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004819297	0	38	-1.0	-55.52	326.27	3.56	-51.96
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004819298	0	38	-1.0	-56.84	321.78	3.26	-53.58
C=CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819299	0	38	-1.0	-54.12	332.21	3.57	-50.55
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004819300	0	36	-1.0	-58.55	314.45	3.37	-55.18
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004819301	0	36	-1.0	-58.31	315.58	3.45	-54.86
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819302	0	35	-1.0	-57.80	306.84	2.83	-54.97
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004819303	0	38	-1.0	-56.67	323.56	3.37	-53.30
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004819304	0	35	-1.0	-56.39	306.63	2.93	-53.46
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004819305	0	38	-1.0	-55.80	323.53	3.40	-52.40
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004819306	0	38	-1.0	-55.81	323.53	3.40	-52.41
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004819307	0	36	-1.0	-51.86	313.66	0.59	-51.27
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819308	0	36	-1.0	-55.60	325.18	3.52	-52.08
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004819309	0	38	-1.0	-54.34	327.35	3.47	-50.87
CCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819310	0	40	-1.0	-53.99	332.86	3.46	-50.53
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004819311	0	35	-1.0	-56.42	308.31	2.92	-53.50
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004819312	0	35	-1.0	-56.41	308.31	2.92	-53.49
CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819313	0	31	-1.0	-53.62	276.40	1.46	-52.16
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819314	0	38	-1.0	-58.11	327.82	3.53	-54.58
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819315	0	38	-1.0	-56.65	329.71	3.68	-52.97
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819316	0	38	-1.0	-56.20	327.58	3.49	-52.71
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819317	0	38	-1.0	-54.86	325.60	3.06	-51.80
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819318	0	38	-1.0	-56.66	329.70	3.68	-52.98
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004819319	0	35	-1.0	-57.22	318.58	2.76	-54.46
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004819320	0	38	-1.0	-55.00	328.72	3.67	-51.33
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004819321	0	36	-1.0	-56.94	319.38	3.72	-53.22
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004819322	0	32	-1.0	-53.86	293.60	2.30	-51.56
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004819323	0	36	-1.0	-54.59	317.03	1.48	-53.11
CCCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819324	0	38	-1.0	-56.47	332.58	3.61	-52.86
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004819325	0	34	-1.0	-49.37	302.75	2.24	-47.13
COCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819326	0	36	-1.0	-57.53	323.35	1.11	-56.42
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004819327	0	36	-1.0	-57.71	321.35	2.46	-55.25
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004819328	0	33	-1.0	-50.25	307.92	2.67	-47.58
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004819329	0	33	-1.0	-62.78	303.97	2.49	-60.29
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819330	0	38	-1.0	-54.01	332.33	3.45	-50.56
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004819331	0	36	-1.0	-58.31	321.31	3.80	-54.51
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819332	0	34	-1.0	-52.98	304.37	2.27	-50.71
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004819333	0	32	-1.0	-59.91	293.13	2.30	-57.61
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004819334	0	36	-1.0	-57.09	321.98	3.65	-53.44
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004819335	0	35	-1.0	-56.42	308.31	2.92	-53.50
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004819336	0	35	-1.0	-56.97	309.35	1.42	-55.55
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004819337	0	38	-1.0	-57.46	327.82	3.56	-53.90
C#CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819338	0	34	-1.0	-58.79	316.77	2.21	-56.58
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1OC	REAL250004819339	0	34	-1.0	-57.35	309.81	3.37	-53.98
COC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004819340	0	33	-1.0	-53.37	300.88	-2.18	-55.55
O=C([N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1)C1CC1	REAL250004819341	0	33	-1.0	-48.76	296.31	4.42	-44.34
CC(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL250004819342	0	29	-1.0	-46.45	265.46	2.82	-43.63
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL250004819343	0	35	-1.0	-47.40	306.32	4.30	-43.10
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL250004819344	0	35	-1.0	-47.11	307.27	4.40	-42.71
CCC(=O)[N-]S(=O)(=O)C1=CC=C(N2C=CC=C2)C=C1	REAL250004819345	0	32	-1.0	-46.86	285.78	3.63	-43.23
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004819346	0	37	-1.0	-51.54	316.63	4.32	-47.22
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004819347	0	42	-1.0	-49.61	344.29	4.90	-44.71
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1	REAL250004819348	0	40	-1.0	-51.43	332.84	4.82	-46.61
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004819349	0	40	-1.0	-52.20	340.64	3.88	-48.32
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004819350	0	40	-1.0	-52.32	335.59	4.84	-47.48
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1	REAL250004819351	0	40	-1.0	-52.11	337.94	4.99	-47.12
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004819352	0	42	-1.0	-50.56	344.73	4.83	-45.73
CC(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004819353	0	33	-1.0	-49.13	285.75	2.72	-46.41
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1	REAL250004819354	0	42	-1.0	-50.88	346.54	4.73	-46.15
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1	REAL250004819355	0	39	-1.0	-50.02	326.61	4.20	-45.82
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004819356	0	42	-1.0	-49.80	349.06	5.08	-44.72
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004819357	0	39	-1.0	-49.71	327.61	4.30	-45.41
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1	REAL250004819358	0	40	-1.0	-50.37	337.00	5.07	-45.30
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004819359	0	40	-1.0	-52.49	339.01	3.62	-48.87
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004819360	0	40	-1.0	-52.49	339.01	3.62	-48.87
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004819361	0	40	-1.0	-49.42	340.42	4.86	-44.56
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004819362	0	40	-1.0	-52.17	340.79	4.90	-47.27
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004819363	0	40	-1.0	-53.34	336.49	4.90	-48.44
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1	REAL250004819364	0	40	-1.0	-52.10	336.33	4.99	-47.11
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004819365	0	40	-1.0	-52.15	338.00	4.99	-47.16
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004819366	0	40	-1.0	-52.11	337.95	4.99	-47.12
CCC(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004819367	0	36	-1.0	-49.39	306.06	3.53	-45.86
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1	REAL250004819368	0	37	-1.0	-49.73	323.24	4.36	-45.37
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=C1	REAL250004819369	0	37	-1.0	-55.62	322.79	4.38	-51.24
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004819370	0	40	-1.0	-52.15	338.00	4.99	-47.16
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004819371	0	40	-1.0	-52.46	339.00	3.62	-48.84
CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC2=C1OCC2	REAL250004819372	0	26	-1.0	-53.97	257.57	0.39	-53.58
CCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC2=C1OCC2	REAL250004819373	0	29	-1.0	-54.24	277.88	1.20	-53.04
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004819374	0	31	-1.0	-47.15	302.11	0.61	-46.54
COCCCCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004819375	0	38	-1.0	-49.14	318.22	-0.17	-49.31
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004819376	0	35	-1.0	-51.15	323.48	2.49	-48.66
COCCCCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004819377	0	43	-1.0	-48.43	344.85	2.93	-45.50
COCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004819378	0	40	-1.0	-49.38	346.42	3.36	-46.02
COCCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004819379	0	41	-1.0	-50.64	331.02	2.53	-48.11
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004819380	0	34	-1.0	-47.40	309.04	2.17	-45.23
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004819381	0	33	-1.0	-49.98	297.61	0.33	-49.65
COCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004819382	0	34	-1.0	-47.83	315.24	1.80	-46.03
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004819383	0	31	-1.0	-52.25	285.05	0.00	-52.25
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004819384	0	34	-1.0	-50.72	310.72	1.66	-49.06
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004819385	0	34	-1.0	-51.97	315.62	1.82	-50.15
COCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004819386	0	35	-1.0	-51.94	317.58	1.38	-50.56
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004819387	0	34	-1.0	-57.33	307.19	2.16	-55.17
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004819388	0	34	-1.0	-53.22	302.64	2.10	-51.12
COCCCCS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004819389	0	36	-1.0	-47.34	303.23	1.03	-46.31
COCCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004819390	0	40	-1.0	-48.33	346.41	3.49	-44.84
COCCCCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004819391	0	40	-1.0	-49.39	327.18	2.25	-47.14
CCCCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819392	0	39	-1.0	-47.61	329.50	2.03	-45.58
COCCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004819393	0	31	-1.0	-51.98	293.80	0.97	-51.01
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004819394	0	34	-1.0	-51.46	303.38	0.76	-50.70
COCCCCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004819395	0	38	-1.0	-49.74	320.36	2.21	-47.53
COCCCCS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004819396	0	31	-1.0	-53.06	285.37	0.00	-53.06
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004819397	0	35	-1.0	-46.93	323.44	2.50	-44.43
COCCCCS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004819398	0	37	-1.0	-49.28	308.06	1.57	-47.71
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004819399	0	37	-1.0	-51.90	318.69	2.72	-49.18
COCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004819400	0	40	-1.0	-52.28	340.07	3.38	-48.90
COCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004819401	0	40	-1.0	-54.26	345.44	3.42	-50.84
COCCCCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004819402	0	43	-1.0	-47.75	351.61	3.11	-44.64
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004819403	0	34	-1.0	-51.31	309.05	2.17	-49.14
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004819404	0	31	-1.0	-51.16	293.82	1.02	-50.14
COCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004819405	0	39	-1.0	-46.04	318.19	1.49	-44.55
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004819406	0	37	-1.0	-52.03	322.58	0.24	-51.79
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004819407	0	36	-1.0	-56.16	320.08	0.81	-55.35
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCCOC)C=C1	REAL250004819408	0	40	-1.0	-52.72	345.52	3.54	-49.18
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004819409	0	40	-1.0	-51.96	340.06	3.39	-48.57
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004819410	0	37	-1.0	-53.81	324.04	2.76	-51.05
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004819411	0	40	-1.0	-54.46	341.01	3.30	-51.16
CCOCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819412	0	34	-1.0	-50.59	299.58	-0.08	-50.67
COCCCCS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004819413	0	39	-1.0	-47.85	325.56	1.76	-46.09
COCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004819414	0	34	-1.0	-51.63	307.04	-0.21	-51.84
COCCCCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004819415	0	38	-1.0	-48.80	319.02	2.13	-46.67
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004819416	0	37	-1.0	-51.76	325.28	1.59	-50.17
COCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004819417	0	40	-1.0	-49.44	341.77	3.17	-46.27
COCCCCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004819418	0	32	-1.0	-50.92	308.88	0.76	-50.16
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004819419	0	35	-1.0	-53.70	306.71	1.95	-51.75
COCCCCS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004819420	0	35	-1.0	-44.37	314.50	-3.21	-47.58
COCCCCS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004819421	0	34	-1.0	-50.04	306.61	0.71	-49.33
CCSCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819422	0	37	-1.0	-45.77	331.20	1.82	-43.95
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCCOC)O1	REAL250004819423	0	37	-1.0	-52.63	328.45	1.61	-51.02
CCC1=NNC(C(=O)[N-]S(=O)(=O)CCCCOC)=C1	REAL250004819424	0	37	-1.0	-46.87	327.15	-0.27	-47.14
COCCCCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004819425	0	41	-1.0	-49.74	342.92	0.79	-48.95
COCCCCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004819426	0	36	-1.0	-49.93	310.12	-1.03	-50.96
COCCCCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004819427	0	36	-1.0	-45.96	319.12	1.38	-44.58
COCCCCS(=O)(=O)[N-]C(=O)CCCOC	REAL250004819428	0	37	-1.0	-49.35	320.17	-0.46	-49.81
CCOC(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819429	0	37	-1.0	-51.23	319.80	0.62	-50.61
CCOCCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819430	0	40	-1.0	-49.38	342.03	0.50	-48.88
COCCCCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004819431	0	40	-1.0	-46.21	340.80	0.48	-45.73
COCCCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004819432	0	38	-1.0	-54.02	335.25	-0.31	-54.33
COCCCCS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004819433	0	35	-1.0	-57.67	307.98	0.55	-57.12
COCCCCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004819434	0	38	-1.0	-51.02	331.25	1.50	-49.52
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004819435	0	37	-1.0	-53.23	324.04	2.77	-50.46
COCCCCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004819436	0	40	-1.0	-48.53	328.20	2.29	-46.24
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004819437	0	40	-1.0	-52.50	335.51	3.26	-49.24
COCCCCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004819438	0	34	-1.0	-47.41	315.00	1.63	-45.78
CCCCC(CC)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819439	0	45	-1.0	-47.67	362.52	3.81	-43.86
CCC(CC)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819440	0	39	-1.0	-47.65	319.53	2.28	-45.37
CCCCCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819441	0	42	-1.0	-47.50	351.00	2.81	-44.69
COCCCCS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004819442	0	37	-1.0	-55.10	325.79	-1.98	-57.08
COCCCCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004819443	0	38	-1.0	-53.71	321.10	0.71	-53.00
COCCCCS(=O)(=O)[N-]C(=O)CSCCOC	REAL250004819444	0	38	-1.0	-47.59	343.20	0.10	-47.49
CCOC1CC1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819445	0	38	-1.0	-47.74	331.09	0.38	-47.36
COCCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004819446	0	35	-1.0	-44.30	309.03	0.70	-43.60
COCCCCS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004819447	0	37	-1.0	-46.53	324.24	-1.78	-48.31
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004819448	0	34	-1.0	-52.87	306.97	0.83	-52.04
C=CCSCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819449	0	35	-1.0	-48.98	322.34	1.58	-47.40
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004819450	0	34	-1.0	-52.51	302.94	0.65	-51.86
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004819451	0	38	-1.0	-54.14	326.86	2.45	-51.69
COCCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004819452	0	37	-1.0	-47.92	327.16	1.60	-46.32
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004819453	0	36	-1.0	-47.32	323.80	0.86	-46.46
COCCCCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004819454	0	41	-1.0	-51.21	344.52	1.97	-49.24
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819455	0	40	-1.0	-46.19	344.53	-0.96	-47.15
COCCCCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004819456	0	37	-1.0	-47.47	327.40	0.67	-46.80
COCCCCS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004819457	0	37	-1.0	-56.87	321.27	-0.28	-57.15
COCCCCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004819458	0	37	-1.0	-49.38	327.80	1.65	-47.73
CCCCSCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819459	0	40	-1.0	-48.62	352.53	2.60	-46.02
COCCCCS(=O)(=O)[N-]C(=O)CSC	REAL250004819460	0	31	-1.0	-48.87	288.06	0.13	-48.74
CCC(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819461	0	36	-1.0	-48.42	303.68	1.00	-47.42
COCCCCS(=O)(=O)[N-]C(=O)CCSC	REAL250004819462	0	34	-1.0	-45.60	309.74	0.94	-44.66
COCCCCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004819463	0	40	-1.0	-49.74	344.40	2.13	-47.61
COCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004819464	0	36	-1.0	-48.67	305.43	0.91	-47.76
CCCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819465	0	36	-1.0	-47.76	308.00	1.25	-46.51
CCCCCCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819466	0	45	-1.0	-47.43	372.49	3.59	-43.84
CCCSCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819467	0	37	-1.0	-48.78	331.03	1.82	-46.96
COCCCCS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004819468	0	38	-1.0	-49.77	322.60	2.40	-47.37
COCCCCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004819469	0	38	-1.0	-51.51	320.43	2.28	-49.23
COCCCCS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004819470	0	34	-1.0	-50.88	297.95	-0.32	-51.20
COCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004819471	0	37	-1.0	-48.77	323.51	0.84	-47.93
CCOC(CC)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819472	0	40	-1.0	-50.36	340.83	1.48	-48.88
COCCCCS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004819473	0	43	-1.0	-51.55	361.40	2.10	-49.45
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819474	0	40	-1.0	-49.21	337.67	2.50	-46.71
COCCCCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004819475	0	33	-1.0	-63.22	306.53	-3.20	-66.42
COCCCCS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004819476	0	41	-1.0	-51.64	351.23	2.23	-49.41
COCCCCS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004819477	0	34	-1.0	-50.88	297.95	-0.32	-51.20
COCCCCS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004819478	0	40	-1.0	-47.36	332.89	2.48	-44.88
COCCCCS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004819479	0	37	-1.0	-50.86	319.85	0.66	-50.20
C=CCCOCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819480	0	38	-1.0	-50.12	333.89	1.28	-48.84
COCCCCS(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004819481	0	41	-1.0	-48.02	354.16	-1.00	-49.02
COCCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004819482	0	35	-1.0	-44.94	305.54	-2.73	-47.67
CCCOCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819483	0	37	-1.0	-50.44	321.07	0.72	-49.72
CCCCOC(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819484	0	43	-1.0	-51.01	362.80	2.19	-48.82
COCCCCS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004819485	0	43	-1.0	-50.25	360.14	2.01	-48.24
COCCCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819486	0	40	-1.0	-47.23	341.67	0.32	-46.91
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819487	0	41	-1.0	-51.04	354.11	1.98	-49.06
COCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004819488	0	33	-1.0	-50.47	310.73	-0.13	-50.60
CCC(OC)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819489	0	37	-1.0	-49.61	319.00	0.53	-49.08
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004819490	0	34	-1.0	-47.97	301.57	0.26	-47.71
COCCCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004819491	0	37	-1.0	-51.12	327.83	0.47	-50.65
COCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004819492	0	40	-1.0	-49.60	346.42	3.35	-46.25
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819493	0	39	-1.0	-49.57	319.66	1.39	-48.18
COCCCCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004819494	0	43	-1.0	-49.09	337.96	2.66	-46.43
COCCCCS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004819495	0	37	-1.0	-49.63	317.81	0.25	-49.38
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004819496	0	41	-1.0	-47.95	332.03	0.21	-47.74
CCCC(C)CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819497	0	42	-1.0	-47.20	342.95	2.45	-44.75
COCCCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004819498	0	45	-1.0	-47.32	360.11	2.96	-44.36
COCCCCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004819499	0	38	-1.0	-47.06	318.18	-0.14	-47.20
COCCCCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004819500	0	30	-1.0	-54.54	288.34	-1.09	-55.63
CCC=C(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819501	0	37	-1.0	-51.19	315.85	1.83	-49.36
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004819502	0	33	-1.0	-52.99	299.46	-2.66	-55.65
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004819503	0	40	-1.0	-50.31	327.39	2.09	-48.22
COCCCCS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004819504	0	30	-1.0	-53.05	279.89	-3.48	-56.53
COCCCCS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004819505	0	38	-1.0	-50.78	336.63	-2.58	-53.36
COCCCCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004819506	0	41	-1.0	-48.91	340.90	2.91	-46.00
COCCCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004819507	0	45	-1.0	-47.94	363.23	2.93	-45.01
CCC(CC(=O)[N-]S(=O)(=O)CCCCOC)C(C)C	REAL250004819508	0	45	-1.0	-47.68	348.44	2.55	-45.13
COCCCCS(=O)(=O)[N-]C(=O)C(C)COC	REAL250004819509	0	37	-1.0	-46.13	318.38	-0.54	-46.67
C=CCOCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819510	0	35	-1.0	-50.79	312.48	0.49	-50.30
COCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004819511	0	37	-1.0	-52.83	325.17	0.37	-52.46
CCN1C=C(C(=O)[N-]S(=O)(=O)CCCCOC)C=N1	REAL250004819512	0	37	-1.0	-51.54	328.57	0.67	-50.87
CCCCOCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819513	0	40	-1.0	-50.32	342.57	1.50	-48.82
COCCCCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004819514	0	41	-1.0	-47.12	335.91	0.54	-46.58
COCCCCS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004819515	0	37	-1.0	-46.06	328.14	1.50	-44.56
COCCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004819516	0	38	-1.0	-50.77	330.07	3.24	-47.53
COCCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004819517	0	43	-1.0	-49.57	348.02	2.85	-46.72
COCCCCS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004819518	0	37	-1.0	-47.79	318.12	2.03	-45.76
COCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004819519	0	39	-1.0	-47.77	319.56	1.53	-46.24
COCCCCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004819520	0	38	-1.0	-46.46	326.57	1.98	-44.48
COCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004819521	0	42	-1.0	-46.76	331.46	1.84	-44.92
COCCCCS(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004819522	0	37	-1.0	-52.23	311.45	0.11	-52.12
COCCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004819523	0	39	-1.0	-46.18	318.41	-0.01	-46.19
CCCC(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819524	0	39	-1.0	-48.59	325.17	1.75	-46.84
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004819525	0	36	-1.0	-53.97	317.66	-1.25	-55.22
COCCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004819526	0	42	-1.0	-48.09	341.73	2.15	-45.94
COCCCCS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004819527	0	35	-1.0	-48.66	300.54	1.47	-47.19
CCC1=C(C(=O)[N-]S(=O)(=O)CCCCOC)N=CO1	REAL250004819528	0	36	-1.0	-53.56	319.36	-1.92	-55.48
COCCCCS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004819529	0	40	-1.0	-46.86	352.73	2.48	-44.38
COCCCCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004819530	0	38	-1.0	-47.82	319.22	-0.27	-48.09
COCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004819531	0	43	-1.0	-49.45	341.50	2.66	-46.79
COCCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004819532	0	37	-1.0	-51.46	325.85	1.89	-49.57
COCCCCS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004819533	0	37	-1.0	-48.52	312.91	1.76	-46.76
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819534	0	42	-1.0	-46.07	332.42	1.98	-44.09
COCCCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004819535	0	36	-1.0	-49.26	313.84	0.95	-48.31
COCCCCS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004819536	0	43	-1.0	-49.37	346.89	2.85	-46.52
CCC1(C(=O)[N-]S(=O)(=O)CCCCOC)CC1	REAL250004819537	0	37	-1.0	-50.90	318.06	1.68	-49.22
COCCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004819538	0	34	-1.0	-51.00	310.69	1.60	-49.40
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004819539	0	37	-1.0	-53.29	324.86	1.47	-51.82
COCCCCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004819540	0	40	-1.0	-48.01	334.73	2.55	-45.46
C=CCOCCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819541	0	41	-1.0	-49.53	354.93	1.08	-48.45
COCCCCS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004819542	0	33	-1.0	-50.24	292.76	-0.44	-50.68
COCCCCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004819543	0	33	-1.0	-42.72	304.63	0.86	-41.86
COCCCCS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004819544	0	37	-1.0	-48.01	315.50	1.82	-46.19
COCCCCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004819545	0	37	-1.0	-48.78	327.15	1.44	-47.34
COCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004819546	0	45	-1.0	-47.85	352.87	2.75	-45.10
COCCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004819547	0	36	-1.0	-54.78	314.51	0.82	-53.96
CCC1(C(=O)[N-]S(=O)(=O)CCCCOC)CCC1	REAL250004819548	0	40	-1.0	-51.03	328.74	2.00	-49.03
COCCCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004819549	0	43	-1.0	-49.58	347.22	3.29	-46.29
CCOCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819550	0	37	-1.0	-45.87	320.53	-0.26	-46.13
COCCCCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004819551	0	41	-1.0	-47.40	341.69	0.51	-46.89
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004819552	0	37	-1.0	-50.12	310.36	1.50	-48.62
C=CCCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819553	0	37	-1.0	-47.65	320.81	1.81	-45.84
COCCCCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004819554	0	39	-1.0	-53.80	335.03	-0.63	-54.43
COCCCCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004819555	0	41	-1.0	-51.27	340.80	2.91	-48.36
COCCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004819556	0	34	-1.0	-43.80	304.97	1.15	-42.65
CCCC1(C(=O)[N-]S(=O)(=O)CCCCOC)CC1	REAL250004819557	0	40	-1.0	-51.33	339.40	2.44	-48.89
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819558	0	45	-1.0	-50.83	351.53	2.35	-48.48
COCCCCS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004819559	0	35	-1.0	-51.92	303.05	1.61	-50.31
COCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004819560	0	35	-1.0	-57.51	311.81	1.63	-55.88
COCCCCS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004819561	0	35	-1.0	-51.53	304.17	1.68	-49.85
COCCCCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004819562	0	41	-1.0	-51.88	339.13	1.55	-50.33
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004819563	0	38	-1.0	-51.34	319.71	-0.14	-51.48
CCC1(C(=O)[N-]S(=O)(=O)CCCCOC)COC1	REAL250004819564	0	38	-1.0	-49.84	320.21	-0.39	-50.23
COCCCCS(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004819565	0	40	-1.0	-48.51	336.17	0.14	-48.37
COCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004819566	0	36	-1.0	-48.93	319.85	0.90	-48.03
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819567	0	40	-1.0	-51.39	337.20	3.42	-47.97
COCCCCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004819568	0	38	-1.0	-48.45	324.09	-1.75	-50.20
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004819569	0	36	-1.0	-49.37	313.88	0.91	-48.46
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819570	0	40	-1.0	-49.28	329.19	2.28	-47.00
COCCCCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004819571	0	38	-1.0	-50.50	322.84	2.41	-48.09
CCC(CC)CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819572	0	42	-1.0	-48.38	335.61	2.18	-46.20
COCCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004819573	0	33	-1.0	-45.84	304.03	0.38	-45.46
CCCC1(C(=O)[N-]S(=O)(=O)CCCCOC)CCC1	REAL250004819574	0	43	-1.0	-51.52	349.61	2.79	-48.73
CCC(=CC(=O)[N-]S(=O)(=O)CCCCOC)CC	REAL250004819575	0	40	-1.0	-49.02	334.77	2.43	-46.59
COCCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004819576	0	36	-1.0	-50.34	319.06	0.95	-49.39
COCCCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004819577	0	43	-1.0	-48.25	348.33	2.93	-45.32
COCCCCS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004819578	0	41	-1.0	-50.75	340.31	2.90	-47.85
COCCCCS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004819579	0	40	-1.0	-51.39	330.86	2.06	-49.33
COCCCCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004819580	0	35	-1.0	-44.65	309.79	1.28	-43.37
COCCCCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004819581	0	36	-1.0	-51.54	320.40	0.89	-50.65
COCCCCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004819581	1	36	-1.0	-53.52	321.02	0.50	-53.02
COCCCCS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004819582	0	37	-1.0	-49.41	312.73	1.63	-47.78
COCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004819583	0	37	-1.0	-53.93	328.07	1.49	-52.44
COCCCCS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004819584	0	39	-1.0	-45.67	336.80	1.01	-44.66
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819585	0	41	-1.0	-47.56	346.04	3.35	-44.21
COCCCCS(=O)(=O)[N-]C(=O)C=CSC	REAL250004819586	0	32	-1.0	-49.06	300.65	0.61	-48.45
CCC1CCC(C(=O)[N-]S(=O)(=O)CCCCOC)O1	REAL250004819587	0	41	-1.0	-53.56	343.24	1.73	-51.83
CCC1(C(=O)[N-]S(=O)(=O)CCCCOC)CCCC1	REAL250004819588	0	43	-1.0	-49.07	340.66	3.39	-45.68
COCCCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004819589	0	41	-1.0	-47.82	343.16	3.71	-44.11
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004819590	0	37	-1.0	-49.15	312.13	1.64	-47.51
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004819591	0	36	-1.0	-55.52	319.92	0.85	-54.67
COCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004819592	0	37	-1.0	-51.30	327.68	1.64	-49.66
CCCC(C(=O)[N-]S(=O)(=O)CCCCOC)C(C)C	REAL250004819593	0	45	-1.0	-47.72	357.70	3.59	-44.13
CCCC(CCC)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819594	0	45	-1.0	-47.98	362.52	3.80	-44.18
COCCCCS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004819595	0	33	-1.0	-50.77	309.91	1.41	-49.36
COCCCCS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004819596	0	40	-1.0	-46.71	337.03	0.10	-46.61
COCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004819597	0	34	-1.0	-50.15	305.76	0.82	-49.33
COCCCCS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004819598	0	37	-1.0	-49.79	325.56	1.48	-48.31
COCCCCS(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004819599	0	41	-1.0	-50.09	351.57	0.74	-49.35
CCC(SC)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819600	0	37	-1.0	-46.67	327.44	1.43	-45.24
COCCCCS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004819601	0	41	-1.0	-52.07	342.19	1.72	-50.35
COCCCCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004819602	0	38	-1.0	-52.46	319.25	0.97	-51.49
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004819603	0	38	-1.0	-51.93	321.27	2.28	-49.65
CCC(C)OCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819604	0	40	-1.0	-51.20	340.62	1.46	-49.74
COCCCCS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004819605	0	37	-1.0	-49.16	312.12	1.64	-47.52
COCCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004819606	0	41	-1.0	-51.66	333.53	2.50	-49.16
COCCCCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004819607	0	38	-1.0	-51.48	328.01	1.99	-49.49
COCCCCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004819608	0	35	-1.0	-50.98	301.97	-1.19	-52.17
COCCCCS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004819609	0	40	-1.0	-50.11	328.81	2.18	-47.93
COCCCCS(=O)(=O)[N-]C(=O)COCCCOC	REAL250004819610	0	41	-1.0	-52.12	354.75	-0.21	-52.33
COCCCCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004819611	0	40	-1.0	-51.49	333.88	1.05	-50.44
COCCCCS(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004819612	0	43	-1.0	-47.75	358.85	0.83	-46.92
COCCCCS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004819613	0	40	-1.0	-49.01	347.47	2.24	-46.77
C#CCCCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819614	0	38	-1.0	-47.65	335.28	2.55	-45.10
COCCCCS(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004819615	0	38	-1.0	-52.71	326.08	0.91	-51.80
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004819616	0	33	-1.0	-49.43	297.72	-2.72	-52.15
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004819617	0	36	-1.0	-50.18	319.72	-1.98	-52.16
COCCCCS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004819618	0	30	-1.0	-41.69	296.83	0.87	-40.82
COCCCCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004819619	0	38	-1.0	-45.07	335.06	-2.31	-47.38
COCCCCS(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004819620	0	41	-1.0	-51.96	337.84	3.06	-48.90
C#CCOCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819621	0	36	-1.0	-46.72	326.31	0.28	-46.44
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819622	0	45	-1.0	-46.87	350.47	2.77	-44.10
COCCCCS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004819623	0	41	-1.0	-49.14	339.41	0.60	-48.54
COCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004819624	0	40	-1.0	-49.31	329.70	2.21	-47.10
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004819625	0	34	-1.0	-48.43	310.05	0.71	-47.72
COCCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004819626	0	32	-1.0	-45.23	292.54	0.12	-45.11
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819627	0	42	-1.0	-50.22	335.59	1.87	-48.35
COCCCCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004819628	0	39	-1.0	-49.33	328.89	0.42	-48.91
COCCCCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004819629	0	36	-1.0	-50.81	309.70	-0.11	-50.92
COCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004819630	0	37	-1.0	-48.02	328.07	1.42	-46.60
CC#CCCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819631	0	38	-1.0	-50.15	335.61	2.72	-47.43
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004819632	0	38	-1.0	-46.53	318.47	-0.50	-47.03
COCCCCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004819633	0	38	-1.0	-49.32	318.66	2.14	-47.18
COCCCCS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004819634	0	40	-1.0	-47.71	331.49	-2.35	-50.06
COCCCCS(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004819635	0	38	-1.0	-48.86	319.61	-0.07	-48.93
COCCCCS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004819636	0	34	-1.0	-45.91	303.68	-2.62	-48.53
COCCCCS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004819637	0	33	-1.0	-45.06	304.73	0.23	-44.83
COCCCCS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004819638	0	40	-1.0	-48.21	331.68	-2.61	-50.82
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004819639	0	41	-1.0	-51.84	333.23	0.35	-51.49
C#CCCCCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819640	0	41	-1.0	-49.28	356.78	3.33	-45.95
COCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004819641	0	43	-1.0	-49.52	349.24	2.72	-46.80
COCCCCS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004819642	0	40	-1.0	-49.03	339.71	0.31	-48.72
COCCCCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004819643	0	40	-1.0	-49.67	341.94	3.20	-46.47
COCCCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004819644	0	40	-1.0	-49.67	341.91	3.21	-46.46
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819645	0	42	-1.0	-48.27	337.74	2.16	-46.11
COCCCCS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004819646	0	43	-1.0	-49.47	362.30	1.25	-48.22
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004819647	0	38	-1.0	-50.37	329.34	0.06	-50.31
C=CCC1(C(=O)[N-]S(=O)(=O)CCCCOC)CCC1	REAL250004819648	0	41	-1.0	-49.34	340.49	3.24	-46.10
COCCCCS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004819649	0	41	-1.0	-51.34	338.22	0.67	-50.67
COCCCCS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004819650	0	41	-1.0	-46.38	335.04	0.52	-45.86
C#CCCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819651	0	35	-1.0	-49.28	313.78	1.76	-47.52
COCCCCS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004819652	0	37	-1.0	-47.84	315.93	1.70	-46.14
CCC(C)CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819653	0	39	-1.0	-47.40	321.46	1.70	-45.70
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004819654	0	43	-1.0	-49.80	340.53	2.54	-47.26
COCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004819655	0	36	-1.0	-52.56	320.06	1.09	-51.47
COCCCCS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004819656	0	38	-1.0	-49.14	333.03	-0.51	-49.65
COCCCCS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004819657	0	34	-1.0	-53.24	307.28	0.83	-52.41
COCCCCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004819658	0	34	-1.0	-55.72	304.09	-0.87	-56.59
COCCCCS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004819659	0	43	-1.0	-49.49	343.89	2.71	-46.78
COCCCCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004819660	0	38	-1.0	-45.94	320.37	-0.19	-46.13
COCCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004819661	0	36	-1.0	-48.10	311.54	1.02	-47.08
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819662	0	37	-1.0	-48.37	323.38	1.11	-47.26
COCCCCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004819663	0	41	-1.0	-52.25	333.60	2.90	-49.35
COCCCCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004819664	0	34	-1.0	-49.35	305.75	0.64	-48.71
COCCCCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004819665	0	36	-1.0	-46.99	321.21	-0.56	-47.55
COCCCCS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004819666	0	40	-1.0	-49.59	334.31	1.65	-47.94
COCCCCS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004819667	0	38	-1.0	-55.57	327.00	-0.34	-55.91
COCCCCS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004819668	0	43	-1.0	-50.23	343.70	2.56	-47.67
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004819669	0	38	-1.0	-45.01	325.41	-2.26	-47.27
COCCCCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004819670	0	37	-1.0	-48.04	314.98	1.61	-46.43
CCC1=NC(C(=O)[N-]S(=O)(=O)CCCCOC)=CO1	REAL250004819671	0	36	-1.0	-52.84	323.36	-1.98	-54.82
COCCCCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004819672	0	41	-1.0	-50.07	337.15	2.83	-47.24
COCCCCS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004819673	0	38	-1.0	-56.85	331.20	1.16	-55.69
COCCCCS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004819674	0	43	-1.0	-48.80	342.59	2.71	-46.09
COCCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004819675	0	40	-1.0	-49.68	341.93	3.20	-46.48
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004819676	0	32	-1.0	-49.56	293.47	0.00	-49.56
COCCCCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004819677	0	37	-1.0	-51.09	315.05	1.68	-49.41
COCCCCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004819678	0	34	-1.0	-47.60	298.16	1.03	-46.57
CCOCC1(C(=O)[N-]S(=O)(=O)CCCCOC)CC1	REAL250004819679	0	41	-1.0	-52.74	347.93	1.90	-50.84
COCCCCS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004819680	0	41	-1.0	-53.58	336.55	1.86	-51.72
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819681	0	45	-1.0	-50.36	357.09	2.63	-47.73
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004819682	0	34	-1.0	-48.65	308.14	1.38	-47.27
CCCCC(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819683	0	42	-1.0	-48.48	346.67	2.54	-45.94
COCCCCS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004819684	0	33	-1.0	-44.38	296.58	-1.15	-45.53
COCCCCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004819685	0	41	-1.0	-49.27	330.78	0.49	-48.78
COCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004819686	0	40	-1.0	-50.78	327.05	0.77	-50.01
COCCCCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004819687	0	30	-1.0	-50.85	289.07	-0.95	-51.80
COCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004819688	0	37	-1.0	-39.84	317.48	1.11	-38.73
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819689	0	40	-1.0	-47.93	328.04	-0.05	-47.98
COCCCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004819690	0	37	-1.0	-46.00	321.87	1.75	-44.25
COCCCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004819691	0	45	0.0	-39.21	347.08	2.05	-37.16
COCCCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004819691	1	44	-1.0	-46.22	345.03	-0.06	-46.28
CCC1=C(C(=O)[N-]S(=O)(=O)CCCCOC)C=CO1	REAL250004819692	0	37	-1.0	-51.99	324.86	1.54	-50.45
COCCCCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004819693	0	41	-1.0	-49.59	335.84	0.56	-49.03
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004819694	0	38	-1.0	-57.73	327.00	2.05	-55.68
COCCCCS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004819695	0	41	-1.0	-48.73	334.84	0.35	-48.38
COCCCCS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004819696	0	33	-1.0	-53.44	309.57	0.26	-53.18
COCCCCS(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004819697	0	38	-1.0	-48.09	333.50	2.12	-45.97
COCCCCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004819698	0	33	-1.0	-46.86	299.16	0.74	-46.12
CC=C(CC)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819699	0	37	-1.0	-51.51	316.40	1.77	-49.74
COCCCCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004819700	0	39	-1.0	-50.02	330.33	0.03	-49.99
COCCCCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004819701	0	36	-1.0	-50.64	312.13	-0.87	-51.51
COCCCCS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004819702	0	38	-1.0	-51.76	325.25	1.24	-50.52
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004819703	0	36	-1.0	-49.28	319.40	0.94	-48.34
COCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004819704	0	36	-1.0	-45.16	315.06	1.09	-44.07
COCCCCS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004819705	0	41	-1.0	-49.38	334.63	0.51	-48.87
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819706	0	43	-1.0	-51.67	350.74	1.57	-50.10
COCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004819707	0	38	-1.0	-48.01	319.71	-0.19	-48.20
COCCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004819708	0	31	-1.0	-50.58	300.05	0.56	-50.02
COCCCCS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004819709	0	35	-1.0	-48.19	320.00	1.56	-46.63
CCC(C)CCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819710	0	42	-1.0	-47.82	343.80	2.42	-45.40
CCC1OCCC1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819711	0	41	-1.0	-49.31	336.54	0.47	-48.84
COCCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004819712	0	38	-1.0	-49.10	324.56	-0.33	-49.43
COCCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004819713	0	40	-1.0	-49.27	326.81	1.97	-47.30
COCCCCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004819714	0	34	-1.0	-52.73	315.66	1.78	-50.95
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004819715	0	37	-1.0	-52.80	324.29	1.32	-51.48
COCCCCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004819716	0	31	-1.0	-48.50	289.32	-0.69	-49.19
COCCCCS(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004819717	0	41	-1.0	-52.46	341.53	1.12	-51.34
COCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004819718	0	33	-1.0	-50.79	301.38	-1.87	-52.66
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004819719	0	37	-1.0	-53.81	329.23	1.44	-52.37
COCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004819720	0	40	-1.0	-46.62	345.21	1.95	-44.67
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004819721	0	41	-1.0	-48.72	335.38	2.48	-46.24
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004819722	0	34	-1.0	-51.05	311.94	1.71	-49.34
COCCCCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004819723	0	41	-1.0	-48.22	336.61	2.98	-45.24
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819724	0	37	-1.0	-49.99	318.30	1.92	-48.07
COCCCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004819725	0	31	-1.0	-47.29	288.51	0.64	-46.65
COCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004819726	0	43	-1.0	-50.38	344.06	2.60	-47.78
COCCCCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004819727	0	31	-1.0	-46.87	301.22	0.53	-46.34
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004819728	0	43	-1.0	-49.99	359.05	3.25	-46.74
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819729	0	39	-1.0	-46.65	333.98	0.33	-46.32
COCCCCS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004819730	0	42	-1.0	-47.82	347.06	2.53	-45.29
COCCCCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004819731	0	30	-1.0	-52.82	287.62	-0.55	-53.37
CCC1CCCC1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819732	0	43	-1.0	-50.39	344.29	2.72	-47.67
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819733	0	36	-1.0	-53.17	325.58	1.17	-52.00
CCC(C)=CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819734	0	37	-1.0	-49.41	316.17	1.72	-47.69
COCCCCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004819735	0	39	-1.0	-49.15	334.72	0.38	-48.77
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004819736	0	43	-1.0	-50.31	341.83	2.94	-47.37
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004819737	0	36	-1.0	-48.25	328.12	0.70	-47.55
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819738	0	37	-1.0	-48.45	314.19	1.30	-47.15
COCCCCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004819739	0	35	-1.0	-49.13	320.11	1.83	-47.30
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004819740	0	38	-1.0	-50.23	329.20	2.73	-47.50
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCCCOC)=N1	REAL250004819741	0	36	-1.0	-50.87	323.19	-1.03	-51.90
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819742	0	39	-1.0	-55.42	340.66	-3.33	-58.75
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819743	0	40	-1.0	-49.15	334.59	2.00	-47.15
CCC1CC1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819744	0	37	-1.0	-49.14	312.83	1.87	-47.27
COCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004819745	0	36	-1.0	-53.58	313.11	1.12	-52.46
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819746	0	36	-1.0	-44.78	318.41	-0.29	-45.07
COCCCCS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004819747	0	34	-1.0	-51.29	307.35	0.98	-50.31
COCCCCS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004819748	0	38	-1.0	-49.03	326.46	2.34	-46.69
COCCCCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004819749	0	35	-1.0	-55.82	312.99	1.28	-54.54
COCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004819750	0	34	-1.0	-51.48	315.45	1.69	-49.79
CCCC(OC)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819751	0	40	-1.0	-49.79	340.59	1.28	-48.51
COCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004819752	0	34	-1.0	-59.01	306.49	-0.24	-59.25
COCCCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004819753	0	31	-1.0	-55.40	298.92	1.08	-54.32
COCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004819754	0	43	-1.0	-48.86	352.30	0.62	-48.24
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819755	0	40	-1.0	-49.82	339.81	2.70	-47.12
COCCCCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004819756	0	30	-1.0	-49.54	288.78	-0.84	-50.38
COCCCCS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004819757	0	41	-1.0	-52.50	337.91	2.04	-50.46
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004819758	0	36	-1.0	-53.47	319.86	-1.96	-55.43
COCCCCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004819759	0	40	-1.0	-47.83	339.61	2.81	-45.02
COCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004819760	0	43	-1.0	-45.84	341.89	2.75	-43.09
COCCCCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004819761	0	40	-1.0	-48.34	331.91	2.19	-46.15
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004819762	0	34	-1.0	-52.45	319.44	0.50	-51.95
COCCCCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004819763	0	38	-1.0	-46.42	326.97	1.98	-44.44
COCCCCS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004819764	0	37	-1.0	-48.49	317.32	1.91	-46.58
COCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004819765	0	33	-1.0	-53.25	301.99	-1.71	-54.96
COCCCCS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004819766	0	34	-1.0	-51.90	301.75	1.62	-50.28
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819767	0	38	-1.0	-47.78	328.89	1.99	-45.79
COCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004819768	0	43	-1.0	-51.34	353.33	0.46	-50.88
COCCCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004819769	0	35	-1.0	-47.94	305.14	-0.99	-48.93
COCCCCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004819770	0	37	-1.0	-47.91	324.49	1.81	-46.10
COCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004819771	0	40	-1.0	-50.00	328.97	2.15	-47.85
COCCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004819772	0	43	-1.0	-47.28	342.71	2.73	-44.55
COCCCCS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004819773	0	40	-1.0	-52.87	350.35	2.54	-50.33
CCOC1CC(C(=O)[N-]S(=O)(=O)CCCCOC)C1	REAL250004819774	0	41	-1.0	-48.44	346.94	0.94	-47.50
COCCCCS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004819775	0	41	-1.0	-51.56	339.22	2.91	-48.65
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004819776	0	35	-1.0	-53.80	315.16	-0.30	-54.10
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004819777	0	39	-1.0	-53.60	323.07	0.15	-53.45
COCCCCS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004819778	0	45	-1.0	-47.48	368.57	3.31	-44.17
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004819779	0	41	-1.0	-48.76	332.65	0.61	-48.15
COCCCCS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004819780	0	40	-1.0	-48.79	331.86	2.33	-46.46
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819781	0	43	-1.0	-51.76	350.69	1.70	-50.06
COCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004819782	0	37	-1.0	-59.16	324.94	0.41	-58.75
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819783	0	45	-1.0	-47.95	358.19	3.55	-44.40
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004819784	0	37	-1.0	-48.19	319.94	0.91	-47.28
COCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004819785	0	43	-1.0	-46.64	349.80	0.70	-45.94
COCCCCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004819786	0	40	-1.0	-52.28	331.94	2.26	-50.02
COCCCCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004819787	0	37	-1.0	-46.83	326.07	1.93	-44.90
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004819788	0	33	-1.0	-44.00	304.48	0.84	-43.16
COCCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004819789	0	39	-1.0	-49.93	323.43	2.44	-47.49
COCCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004819790	0	43	-1.0	-50.06	357.85	1.80	-48.26
COCCCCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004819791	0	41	-1.0	-49.16	334.30	2.89	-46.27
COCCCCS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004819792	0	35	-1.0	-50.33	307.97	1.95	-48.38
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004819793	0	34	-1.0	-48.77	306.13	1.34	-47.43
COCCCCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004819794	0	35	-1.0	-49.52	310.48	1.76	-47.76
COCCCCS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004819795	0	43	-1.0	-47.86	336.85	2.57	-45.29
COCCCCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004819796	0	40	-1.0	-49.33	333.53	2.33	-47.00
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004819797	0	34	-1.0	-53.93	299.91	1.26	-52.67
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819798	0	40	-1.0	-47.98	330.61	1.81	-46.17
COCCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004819799	0	41	-1.0	-49.50	340.59	2.84	-46.66
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCCCOC)=N1	REAL250004819800	0	37	-1.0	-59.21	327.80	0.62	-58.59
COCCCCS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004819801	0	31	-1.0	-47.26	282.18	0.54	-46.72
COCCCCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004819802	0	41	-1.0	-50.36	343.91	2.97	-47.39
COCCCCS(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004819803	0	35	-1.0	-47.93	305.59	-0.28	-48.21
COCCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004819804	0	36	-1.0	-47.40	311.78	0.66	-46.74
COCCCCS(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004819805	0	41	-1.0	-48.50	348.71	0.77	-47.73
COCCCCS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004819806	0	37	-1.0	-57.64	327.04	0.45	-57.19
COCCCCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004819807	0	37	-1.0	-52.01	315.59	1.89	-50.12
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004819808	0	35	-1.0	-49.64	318.04	0.47	-49.17
COCCCCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004819809	0	37	-1.0	-48.27	328.85	1.76	-46.51
COCCCCS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004819810	0	34	-1.0	-52.18	299.41	1.56	-50.62
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004819811	0	43	-1.0	-49.21	348.01	2.85	-46.36
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004819812	0	41	-1.0	-50.53	345.78	3.25	-47.28
COCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004819813	0	36	-1.0	-51.26	311.78	-0.30	-51.56
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819814	0	42	-1.0	-49.76	341.15	2.16	-47.60
COCCCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004819815	0	43	-1.0	-50.11	348.59	2.60	-47.51
COCCCCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004819816	0	38	-1.0	-48.89	317.49	2.25	-46.64
COCCCCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004819817	0	41	-1.0	-49.50	334.25	2.81	-46.69
COCCCCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004819818	0	37	-1.0	-48.77	330.16	2.18	-46.59
COCCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004819819	0	37	-1.0	-50.92	326.31	1.46	-49.46
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819820	0	42	-1.0	-47.19	351.96	2.52	-44.67
COCCCCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004819821	0	40	-1.0	-50.49	328.44	1.92	-48.57
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819822	0	41	-1.0	-53.59	335.24	1.83	-51.76
COCCCCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004819823	0	37	-1.0	-46.29	327.43	1.87	-44.42
COCCCCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004819824	0	34	-1.0	-56.14	312.59	0.23	-55.91
CCCC=CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819825	0	37	-1.0	-49.86	321.17	1.85	-48.01
COCCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004819826	0	33	-1.0	-59.32	303.03	0.27	-59.05
COCCCCS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004819827	0	34	-1.0	-52.95	304.23	0.65	-52.30
COCCCCS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004819828	0	38	-1.0	-49.22	328.45	-0.89	-50.11
CCCC(OCC)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819829	0	43	-1.0	-50.41	362.29	2.26	-48.15
COCCCCS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004819830	0	38	-1.0	-48.55	325.10	-0.03	-48.58
CCOC(C(=O)[N-]S(=O)(=O)CCCCOC)C1CC1	REAL250004819831	0	41	-1.0	-51.97	349.12	2.46	-49.51
COCCCCS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004819832	0	33	-1.0	-43.30	291.53	0.48	-42.82
COCCCCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004819833	0	33	-1.0	-52.99	308.50	-0.15	-53.14
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004819834	0	33	-1.0	-47.61	297.44	-3.70	-51.31
COCCCCS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004819835	0	37	-1.0	-48.60	326.93	2.26	-46.34
COCCCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004819835	1	38	0.0	-44.51	330.35	2.77	-41.74
CCOC1(C(=O)[N-]S(=O)(=O)CCCCOC)CCC1	REAL250004819836	0	41	-1.0	-49.43	341.53	0.89	-48.54
COCCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004819837	0	41	-1.0	-50.62	344.04	1.89	-48.73
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004819838	0	36	-1.0	-49.17	311.05	-0.16	-49.33
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004819839	0	38	-1.0	-49.39	319.27	2.32	-47.07
COCCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004819840	0	38	-1.0	-49.81	323.66	2.34	-47.47
COCCCCS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004819841	0	37	-1.0	-52.10	326.99	0.59	-51.51
CCOC(C(=O)[N-]S(=O)(=O)CCCCOC)C(C)C	REAL250004819842	0	43	-1.0	-51.08	353.64	2.40	-48.68
COCCCCS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004819843	0	40	-1.0	-45.97	336.23	-0.53	-46.50
COCCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004819844	0	33	-1.0	-46.77	299.12	0.02	-46.75
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819845	0	36	-1.0	-47.13	320.60	0.75	-46.38
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819846	0	40	-1.0	-46.07	337.88	-1.16	-47.23
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004819847	0	34	-1.0	-51.36	303.45	0.87	-50.49
COCCCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004819848	0	36	-1.0	-47.77	317.16	-1.05	-48.82
COCCCCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004819849	0	41	-1.0	-52.01	334.59	2.81	-49.20
COCCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004819850	0	37	-1.0	-53.26	320.96	1.99	-51.27
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819851	0	40	-1.0	-52.54	333.30	1.04	-51.50
COCCCCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004819852	0	41	-1.0	-50.44	343.75	3.14	-47.30
COCCCCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004819853	0	38	-1.0	-47.28	323.22	-0.17	-47.45
COCCCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004819854	0	41	-1.0	-50.22	337.50	3.19	-47.03
COCCCCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004819855	0	41	-1.0	-50.90	338.63	2.76	-48.14
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819856	0	40	-1.0	-45.81	336.72	1.44	-44.37
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004819857	0	32	-1.0	-53.47	293.51	-0.90	-54.37
COCCCCS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004819858	0	41	-1.0	-46.98	337.22	0.43	-46.55
COCC=CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819859	0	35	-1.0	-51.15	311.94	-0.65	-51.80
COCCCCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004819860	0	32	-1.0	-45.83	306.18	0.53	-45.30
COCCCCS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004819861	0	33	-1.0	-54.15	298.36	-0.10	-54.25
COCCCCS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004819862	0	41	-1.0	-50.72	344.62	3.18	-47.54
COCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004819863	0	32	-1.0	-52.42	296.31	-2.32	-54.74
COCCCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004819864	0	36	-1.0	-51.17	322.42	-1.72	-52.89
COCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004819865	0	34	-1.0	-52.52	306.95	0.70	-51.82
COCCCCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004819866	0	38	-1.0	-62.48	324.00	-0.82	-63.30
COCCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004819867	0	37	-1.0	-49.98	320.93	-2.51	-52.49
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004819868	0	34	-1.0	-50.28	301.76	0.02	-50.26
CCCC(CC)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819869	0	42	-1.0	-47.77	341.02	3.03	-44.74
COCCCCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004819870	0	39	-1.0	-51.94	340.46	3.44	-48.50
COCCCCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004819871	0	41	-1.0	-48.59	333.19	2.74	-45.85
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004819872	0	37	-1.0	-50.55	321.73	1.66	-48.89
COCCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004819873	0	38	-1.0	-47.29	326.16	-1.80	-49.09
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004819874	0	41	-1.0	-48.53	349.51	3.50	-45.03
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819875	0	40	-1.0	-45.50	326.85	1.89	-43.61
COCCCCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004819876	0	35	-1.0	-51.57	309.94	0.70	-50.87
COCCCCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004819877	0	38	-1.0	-52.64	321.81	0.78	-51.86
C=C1CCC(C(=O)[N-]S(=O)(=O)CCCCOC)CC1	REAL250004819878	0	41	-1.0	-48.59	339.54	2.68	-45.91
COCCCCS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004819879	0	41	-1.0	-49.63	333.36	1.40	-48.23
COCCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004819880	0	41	-1.0	-50.24	335.20	2.94	-47.30
COCCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004819881	0	38	-1.0	-49.77	319.69	2.64	-47.13
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004819882	0	37	-1.0	-56.31	330.48	1.14	-55.17
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004819883	0	41	-1.0	-49.82	337.30	2.57	-47.25
C#CCSCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819884	0	33	-1.0	-50.22	315.31	1.55	-48.67
COCCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004819885	0	32	-1.0	-58.95	294.10	-0.61	-59.56
COCCCCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004819886	0	37	-1.0	-47.36	313.43	1.24	-46.12
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819887	0	41	-1.0	-46.83	347.00	1.04	-45.79
COCCCCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004819888	0	33	-1.0	-47.28	299.99	0.09	-47.19
COCCCCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004819889	0	35	-1.0	-45.55	315.94	-0.15	-45.70
COCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004819890	0	38	-1.0	-51.91	320.97	2.28	-49.63
COCCCCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004819891	0	41	-1.0	-48.56	337.00	2.84	-45.72
COCCCCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004819892	0	38	-1.0	-49.85	320.40	2.01	-47.84
CCCCC1(C(=O)[N-]S(=O)(=O)CCCCOC)CC1	REAL250004819893	0	43	-1.0	-51.59	360.90	3.22	-48.37
COCCCCS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004819894	0	36	-1.0	-55.81	321.17	0.87	-54.94
COCCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004819895	0	36	-1.0	-49.45	321.94	0.87	-48.58
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819896	0	40	-1.0	-46.57	334.88	2.22	-44.35
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819897	0	41	-1.0	-48.05	341.27	0.61	-47.44
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004819898	0	38	-1.0	-50.01	329.31	0.07	-49.94
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004819899	0	31	-1.0	-46.20	291.49	0.11	-46.09
COCCCCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004819900	0	40	-1.0	-51.73	332.39	2.31	-49.42
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004819901	0	38	-1.0	-48.99	320.16	1.99	-47.00
COCCCCS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004819902	0	41	-1.0	-50.14	332.63	-0.04	-50.18
COCCCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004819903	0	36	-1.0	-60.77	321.05	-0.77	-61.54
COCCCCS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004819904	0	35	-1.0	-40.49	311.29	-0.69	-41.18
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819905	0	37	-1.0	-48.88	324.62	-1.99	-50.87
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004819906	0	39	-1.0	-49.66	326.88	0.53	-49.13
COCCCCS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004819907	0	43	-1.0	-48.04	358.13	3.18	-44.86
COCCCCS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004819908	0	41	-1.0	-54.28	340.28	0.86	-53.42
COCCCCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004819909	0	41	-1.0	-49.36	329.56	2.67	-46.69
COCCCCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004819910	0	39	-1.0	-50.74	325.52	0.62	-50.12
COCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004819911	0	37	-1.0	-50.75	329.82	1.43	-49.32
COCCCCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004819912	0	40	-1.0	-48.03	334.46	2.39	-45.64
COCCCCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004819913	0	34	-1.0	-52.94	296.17	1.07	-51.87
COCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004819914	0	38	-1.0	-51.40	334.94	3.19	-48.21
COCCCCS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004819915	0	36	-1.0	-48.13	321.14	0.65	-47.48
COCCCCS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004819916	0	38	-1.0	-52.06	325.66	1.19	-50.87
COCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004819917	0	33	-1.0	-46.99	310.38	0.24	-46.75
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004819918	0	34	-1.0	-50.26	303.49	1.29	-48.97
COCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004819919	0	36	-1.0	-43.69	310.43	0.99	-42.70
COCCCCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004819920	0	36	-1.0	-51.94	311.07	0.84	-51.10
COCCCCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004819921	0	37	-1.0	-50.72	319.44	1.85	-48.87
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819922	0	40	-1.0	-47.80	342.42	2.47	-45.33
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004819923	0	32	-1.0	-44.23	296.51	0.91	-43.32
COCCCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004819924	0	40	-1.0	-49.12	342.79	-0.04	-49.16
COCCCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004819925	0	35	-1.0	-49.79	315.60	0.87	-48.92
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004819926	0	32	-1.0	-56.52	292.49	0.74	-55.78
C=C(C)CCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819927	0	37	-1.0	-47.40	320.66	1.68	-45.72
CCC(C(=O)[N-]S(=O)(=O)CCCCOC)C(C)C	REAL250004819928	0	42	-1.0	-46.88	335.41	2.83	-44.05
COCCCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004819929	0	40	-1.0	-49.64	332.69	2.19	-47.45
COCCCCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004819930	0	36	-1.0	-46.66	321.39	0.88	-45.78
COCCCCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004819931	0	39	-1.0	-50.81	328.83	0.61	-50.20
COCCCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004819932	0	38	-1.0	-45.22	325.89	-0.23	-45.45
COCCCCS(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004819933	0	35	-1.0	-51.79	309.90	2.04	-49.75
CCC1=C(C(=O)[N-]S(=O)(=O)CCCCOC)OC=N1	REAL250004819934	0	36	-1.0	-49.77	319.23	-1.99	-51.76
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004819935	0	33	-1.0	-54.01	305.39	-0.33	-54.34
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004819936	0	43	-1.0	-50.30	347.40	2.41	-47.89
COCCCCS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004819937	0	40	-1.0	-47.14	344.12	1.90	-45.24
COCCCCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004819938	0	34	-1.0	-49.47	298.37	1.09	-48.38
CCC(F)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819939	0	33	-1.0	-46.91	292.97	0.51	-46.40
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004819940	0	40	-1.0	-49.75	326.93	1.85	-47.90
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819941	0	38	-1.0	-58.03	329.75	1.32	-56.71
C#CC1(C(=O)[N-]S(=O)(=O)CCCCOC)CCCC1	REAL250004819942	0	39	-1.0	-50.81	333.19	2.50	-48.31
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004819943	0	38	-1.0	-61.12	326.89	1.64	-59.48
CCC(CCOC)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819944	0	43	-1.0	-48.76	354.77	0.74	-48.02
COCCCCS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004819945	0	37	-1.0	-49.40	325.28	0.20	-49.20
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004819946	0	36	-1.0	-49.65	309.66	0.33	-49.32
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819947	0	38	-1.0	-54.04	327.66	2.91	-51.13
COCCCCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004819948	0	34	-1.0	-48.50	302.68	-3.47	-51.97
COCCCCS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004819949	0	38	-1.0	-49.10	327.81	-1.80	-50.90
COCCCCS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004819950	0	31	-1.0	-44.73	282.31	0.58	-44.15
COCCCCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004819951	0	32	-1.0	-49.54	295.33	-1.14	-50.68
COCCCCS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004819952	0	40	-1.0	-47.84	337.48	2.41	-45.43
COCCCCS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004819953	0	39	-1.0	-49.81	343.51	1.44	-48.37
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004819954	0	39	-1.0	-44.92	330.11	1.17	-43.75
CCCC(CC)CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819955	0	45	-1.0	-48.36	360.99	3.06	-45.30
COCCCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004819956	0	35	-1.0	-48.70	320.99	2.10	-46.60
COCCCCS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004819957	0	35	-1.0	-50.37	310.56	1.89	-48.48
COCCCCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004819958	0	36	-1.0	-48.51	316.71	-2.96	-51.47
COCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004819959	0	34	-1.0	-51.08	312.96	-0.30	-51.38
COCCCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004819960	0	37	-1.0	-47.08	322.06	1.72	-45.36
COCCCCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004819961	0	37	-1.0	-47.10	324.88	2.07	-45.03
COCCCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004819962	0	33	-1.0	-47.54	297.39	-3.69	-51.23
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004819963	0	33	-1.0	-47.63	297.43	-3.70	-51.33
CCC(CC(=O)[N-]S(=O)(=O)CCCCOC)C1CC1	REAL250004819964	0	43	-1.0	-47.33	350.48	3.08	-44.25
COCCCCS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004819965	0	38	-1.0	-51.54	326.36	2.60	-48.94
COCCCCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004819966	0	38	-1.0	-46.04	330.89	0.51	-45.53
COCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004819967	0	36	-1.0	-50.19	327.30	1.50	-48.69
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004819968	0	36	-1.0	-46.52	323.03	-2.13	-48.65
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004819969	0	37	-1.0	-55.37	315.20	1.57	-53.80
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004819970	0	43	-1.0	-50.64	347.97	2.72	-47.92
CCSC(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819971	0	37	-1.0	-50.27	327.98	1.59	-48.68
COCCCCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004819972	0	39	-1.0	-51.97	330.01	-0.41	-52.38
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CCCCOC)C1	REAL250004819973	0	43	-1.0	-49.76	349.23	2.72	-47.04
COCCCCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004819974	0	36	-1.0	-46.52	314.64	1.26	-45.26
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004819975	0	33	-1.0	-45.31	305.78	0.47	-44.84
COCCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004819976	0	36	-1.0	-51.53	327.17	-0.16	-51.69
COCCCCS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004819977	0	37	-1.0	-50.63	332.43	0.24	-50.39
CCN1C=NC(C(=O)[N-]S(=O)(=O)CCCCOC)=N1	REAL250004819978	0	36	-1.0	-62.18	322.80	1.24	-60.94
COCCCCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004819979	0	39	-1.0	-47.19	331.67	1.79	-45.40
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819980	0	34	-1.0	-45.88	316.34	1.56	-44.32
COCCCCS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004819981	0	43	-1.0	-48.91	351.64	3.05	-45.86
COCCCCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004819982	0	43	-1.0	-47.89	356.23	3.33	-44.56
COCCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004819983	0	43	0.0	-41.35	339.91	2.20	-39.15
COCCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004819983	1	43	0.0	-53.32	346.13	2.02	-51.30
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819984	0	43	-1.0	-45.79	347.35	2.59	-43.20
CCC(CC(=O)[N-]S(=O)(=O)CCCCOC)OC	REAL250004819985	0	40	-1.0	-49.03	333.70	0.88	-48.15
COCCCCS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004819986	0	39	-1.0	-43.03	330.56	1.12	-41.91
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004819987	0	40	-1.0	-50.21	337.36	2.47	-47.74
COCCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004819988	0	39	-1.0	-47.84	330.95	0.14	-47.70
COCCCCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004819989	0	36	-1.0	-51.82	309.13	-0.35	-52.17
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004819990	0	38	-1.0	-48.78	319.01	2.14	-46.64
COCCCCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004819991	0	36	-1.0	-48.39	315.65	0.84	-47.55
COCCCCS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004819992	0	43	-1.0	-49.55	353.49	2.94	-46.61
COCCCCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004819993	0	35	-1.0	-47.08	314.65	0.69	-46.39
COCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004819994	0	37	-1.0	-41.55	322.46	1.10	-40.45
COCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004819995	0	38	-1.0	-51.40	334.94	3.19	-48.21
COCCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004819996	0	39	-1.0	-51.75	330.91	0.18	-51.57
COCCCCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004819997	0	37	-1.0	-45.99	319.23	1.67	-44.32
CCSCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004819998	0	34	-1.0	-49.15	309.53	1.02	-48.13
COCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004819999	0	38	-1.0	-53.07	322.39	0.95	-52.12
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCCOC)=C1	REAL250004820000	0	36	-1.0	-54.54	329.89	3.29	-51.25
COCCCCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004820001	0	39	-1.0	-52.57	325.36	0.22	-52.35
COCCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004820002	0	38	-1.0	-49.12	330.45	2.43	-46.69
COCCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004820003	0	38	-1.0	-45.39	330.89	1.85	-43.54
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004820004	0	41	-1.0	-48.55	336.86	2.85	-45.70
COCCCCS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004820005	0	41	-1.0	-48.84	339.86	2.76	-46.08
CC[C@H](CC(=O)[N-]S(=O)(=O)CCCCOC)C(C)C	REAL250004820006	0	45	-1.0	-47.77	348.29	2.55	-45.22
COCCCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004820007	0	38	-1.0	-49.49	318.60	2.38	-47.11
COCCCCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004820008	0	39	-1.0	-52.00	335.17	0.57	-51.43
CCC=CC=CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004820009	0	38	-1.0	-50.39	334.85	2.51	-47.88
COCCCCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004820010	0	38	-1.0	-48.64	321.04	2.21	-46.43
COCCCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004820011	0	39	-1.0	-48.72	336.09	2.17	-46.55
COCCCCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004820012	0	34	-1.0	-49.62	303.88	-0.77	-50.39
COCCCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004820013	0	35	-1.0	-50.25	315.89	-0.89	-51.14
COCCCCS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004820014	0	36	-1.0	-49.49	319.39	-1.00	-50.49
COCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004820015	0	35	-1.0	-52.87	310.58	1.79	-51.08
COCCCCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004820016	0	32	-1.0	-51.87	300.54	-0.54	-52.41
COCCCCS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004820017	0	35	-1.0	-50.76	317.32	-1.27	-52.03
COCCCCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004820018	0	41	-1.0	-48.99	336.89	2.99	-46.00
COCCCCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004820019	0	36	-1.0	-50.32	309.69	-0.11	-50.43
C=CC1(C(=O)[N-]S(=O)(=O)CCCCOC)CCC1	REAL250004820020	0	38	-1.0	-50.80	320.07	2.28	-48.52
COCCCCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004820021	0	39	-1.0	-48.47	325.05	0.11	-48.36
COCCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004820022	0	38	-1.0	-51.31	323.63	2.30	-49.01
COCCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004820023	0	37	-1.0	-49.17	329.98	1.46	-47.71
COCCCCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004820024	0	32	-1.0	-49.39	293.61	0.02	-49.37
COCCCCS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004820025	0	41	-1.0	-46.34	337.60	0.31	-46.03
COCCCCS(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004820026	0	34	-1.0	-50.89	297.94	-0.34	-51.23
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004820027	0	38	-1.0	-49.79	318.02	2.23	-47.56
COCCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004820028	0	36	-1.0	-55.92	319.97	0.87	-55.05
COCCCCS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004820029	0	41	-1.0	-53.02	341.64	1.24	-51.78
COCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004820030	0	37	-1.0	-59.72	325.82	0.24	-59.48
CCCOCCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004820031	0	43	-1.0	-49.23	363.53	1.30	-47.93
COCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004820032	0	39	-1.0	-55.17	337.36	0.68	-54.49
COCCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004820033	0	41	-1.0	-48.91	332.24	1.27	-47.64
COCCCCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004820034	0	41	-1.0	-48.70	345.27	3.15	-45.55
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004820035	0	45	-1.0	-48.72	360.54	2.93	-45.79
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004820036	0	31	-1.0	-47.26	288.52	0.64	-46.62
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004820037	0	31	-1.0	-47.32	288.52	0.64	-46.68
COCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004820038	0	38	-1.0	-51.97	324.95	2.34	-49.63
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004820039	0	34	-1.0	-54.70	303.37	0.92	-53.78
COCCCCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004820040	0	37	-1.0	-47.52	317.44	1.76	-45.76
COCCCCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004820041	0	38	-1.0	-45.08	321.95	-0.26	-45.34
COCCCCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004820042	0	36	-1.0	-47.63	309.21	-0.50	-48.13
COCCCCS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004820043	0	37	-1.0	-48.87	307.74	1.83	-47.04
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004820044	0	37	-1.0	-48.13	328.99	2.03	-46.10
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004820045	0	38	-1.0	-48.76	315.66	-0.36	-49.12
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004820046	0	38	-1.0	-55.32	330.17	3.45	-51.87
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004820047	0	34	-1.0	-47.35	302.54	1.40	-45.95
COCCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004820048	0	34	-1.0	-41.16	313.86	0.23	-40.93
COCCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004820049	0	40	-1.0	-49.45	341.02	1.77	-47.68
COCCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004820050	0	39	-1.0	-51.27	331.58	1.41	-49.86
COCCCCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004820051	0	41	-1.0	-50.24	335.23	2.55	-47.69
COCCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004820052	0	41	-1.0	-51.72	337.65	2.98	-48.74
COCCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004820053	0	39	-1.0	-47.56	330.54	1.79	-45.77
COCCCCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004820054	0	33	-1.0	-53.27	299.98	1.56	-51.71
COCCCCS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004820055	0	41	-1.0	-45.07	342.12	-1.56	-46.63
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004820056	0	43	0.0	-55.89	350.33	2.15	-53.74
C#CCOCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004820057	0	33	-1.0	-52.57	305.36	0.45	-52.12
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004820058	0	33	-1.0	-50.92	298.38	1.60	-49.32
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004820059	0	32	-1.0	-47.32	289.96	-3.58	-50.90
COCCCCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004820060	0	31	-1.0	-47.91	302.43	0.62	-47.29
COCCCCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004820061	0	39	-1.0	-51.43	322.57	2.64	-48.79
COCCCCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004820062	0	38	-1.0	-50.34	327.01	2.42	-47.92
COCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004820063	0	38	-1.0	-60.05	330.99	2.10	-57.95
COCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004820064	0	33	-1.0	-49.86	301.76	-2.55	-52.41
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004820065	0	30	-1.0	-51.02	284.47	1.84	-49.18
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004820066	0	35	-1.0	-49.15	312.17	2.43	-46.72
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004820067	0	33	-1.0	-50.90	300.66	2.35	-48.55
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004820068	0	33	-1.0	-52.02	308.52	1.40	-50.62
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004820069	0	33	-1.0	-51.55	303.64	2.36	-49.19
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004820070	0	33	-1.0	-51.56	305.84	2.51	-49.05
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004820071	0	35	-1.0	-50.11	312.62	2.36	-47.75
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(C)=O	REAL250004820072	0	26	-1.0	-48.76	253.65	0.24	-48.52
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004820073	0	35	-1.0	-50.33	314.38	2.25	-48.08
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004820074	0	32	-1.0	-49.58	294.49	1.72	-47.86
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004820075	0	35	-1.0	-49.48	316.94	2.60	-46.88
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004820076	0	32	-1.0	-49.39	295.44	1.82	-47.57
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004820077	0	33	-1.0	-49.93	304.88	2.60	-47.33
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004820078	0	33	-1.0	-52.24	306.89	1.14	-51.10
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004820079	0	33	-1.0	-52.24	306.89	1.14	-51.10
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004820080	0	33	-1.0	-49.07	308.25	2.38	-46.69
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004820081	0	33	-1.0	-51.73	308.62	2.42	-49.31
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004820082	0	33	-1.0	-52.82	304.37	2.42	-50.40
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004820083	0	33	-1.0	-51.52	304.16	2.51	-49.01
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004820084	0	33	-1.0	-51.55	305.85	2.51	-49.04
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004820085	0	33	-1.0	-51.58	305.81	2.53	-49.05
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004820086	0	29	-1.0	-48.93	273.94	1.06	-47.87
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004820087	0	30	-1.0	-49.34	291.13	1.89	-47.45
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004820088	0	30	-1.0	-55.06	290.67	1.90	-53.16
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004820089	0	33	-1.0	-51.55	305.85	2.51	-49.04
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004820090	0	33	-1.0	-52.22	306.91	1.15	-51.07
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004820091	0	25	-1.0	-43.07	262.25	-0.60	-43.67
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=N1	REAL250004820092	0	32	-1.0	-50.09	298.78	-0.18	-50.27
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004820093	0	31	-1.0	-43.80	296.49	1.22	-42.58
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004820094	0	32	-1.0	-45.71	278.32	-1.37	-47.08
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820095	0	31	-1.0	-47.82	294.06	1.15	-46.67
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004820096	0	32	-1.0	-47.87	299.64	0.99	-46.88
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004820097	0	29	-1.0	-45.60	283.62	1.27	-44.33
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004820098	0	31	-1.0	-43.75	291.56	1.55	-42.20
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004820099	0	37	-1.0	-45.57	306.35	1.70	-43.87
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C(C)S1	REAL250004820100	0	31	-1.0	-47.87	292.70	1.33	-46.54
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=C1	REAL250004820101	0	34	-1.0	-46.47	307.92	2.09	-44.38
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=C1F	REAL250004820102	0	31	-1.0	-47.55	289.42	1.61	-45.94
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=N1	REAL250004820103	0	31	-1.0	-42.86	289.87	-2.40	-45.26
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004820104	0	35	-1.0	-46.06	290.99	1.33	-44.73
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004820105	0	28	-1.0	-47.79	275.31	1.40	-46.39
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004820106	0	28	-1.0	-43.78	269.13	0.97	-42.81
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004820107	0	28	-1.0	-43.84	279.45	1.42	-42.42
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004820108	0	27	-1.0	-45.37	257.74	-0.88	-46.25
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004820109	0	28	-1.0	-44.73	275.34	0.60	-44.13
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004820110	0	25	-1.0	-47.76	245.20	-1.21	-48.97
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)SC=C1	REAL250004820111	0	28	-1.0	-46.17	270.87	0.50	-45.67
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)S1	REAL250004820112	0	28	-1.0	-46.96	275.76	0.61	-46.35
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004820113	0	28	-1.0	-45.23	279.51	1.39	-43.84
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004820114	0	29	-1.0	-47.39	277.72	0.17	-47.22
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=C1	REAL250004820115	0	32	-1.0	-47.96	292.14	0.21	-47.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004820116	0	28	-1.0	-51.62	267.33	0.96	-50.66
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004820117	0	28	-1.0	-49.17	262.74	0.90	-48.27
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004820118	0	34	-1.0	-44.97	306.50	2.29	-42.68
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004820119	0	34	-1.0	-45.85	287.28	1.05	-44.80
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820120	0	33	-1.0	-44.46	289.59	0.83	-43.63
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004820121	0	25	-1.0	-48.20	253.90	-0.25	-48.45
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=CO1	REAL250004820122	0	28	-1.0	-47.97	263.48	-0.41	-48.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004820123	0	32	-1.0	-45.01	279.49	1.07	-43.94
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004820124	0	25	-1.0	-47.63	245.51	-1.23	-48.86
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820125	0	32	-1.0	-49.83	292.26	0.18	-49.65
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004820126	0	29	-1.0	-43.64	283.54	1.29	-42.35
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004820127	0	31	-1.0	-44.52	269.51	0.37	-44.15
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820128	0	31	-1.0	-47.10	278.80	1.56	-45.54
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820129	0	34	-1.0	-47.62	300.21	2.22	-45.40
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=CC(C)=C1	REAL250004820130	0	34	-1.0	-50.07	305.54	2.22	-47.85
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004820131	0	37	-1.0	-44.85	310.81	1.89	-42.96
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004820132	0	28	-1.0	-45.65	269.19	0.95	-44.70
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004820133	0	31	-1.0	-43.62	292.93	1.49	-42.13
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004820134	0	25	-1.0	-45.94	252.95	-0.15	-46.09
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004820135	0	33	-1.0	-43.20	278.29	0.39	-42.81
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=NN1C	REAL250004820136	0	31	-1.0	-47.75	282.73	-0.96	-48.71
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820137	0	34	-1.0	-41.57	307.77	-0.69	-42.26
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820138	0	30	-1.0	-51.85	280.22	-0.41	-52.26
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=C1	REAL250004820139	0	34	-1.0	-48.78	305.62	2.34	-46.44
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C(C)=C1	REAL250004820140	0	34	-1.0	-46.90	299.20	2.27	-44.63
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004820141	0	31	-1.0	-48.81	290.53	1.52	-47.29
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820142	0	31	-1.0	-48.56	284.18	1.55	-47.01
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=C1C	REAL250004820143	0	34	-1.0	-50.27	301.10	2.10	-48.17
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004820144	0	40	-1.0	-44.54	327.30	2.47	-42.07
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820145	0	33	-1.0	-44.62	285.66	0.56	-44.06
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=N1	REAL250004820146	0	28	-1.0	-47.02	267.18	-1.44	-48.46
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004820147	0	32	-1.0	-45.27	279.10	0.94	-44.33
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C(C)O1	REAL250004820148	0	31	-1.0	-47.29	285.42	0.42	-46.87
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820149	0	34	-1.0	-46.24	301.86	1.97	-44.27
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004820150	0	31	-1.0	-54.90	289.28	0.11	-54.79
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004820151	0	26	-1.0	-48.13	268.97	-0.43	-48.56
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820152	0	29	-1.0	-47.99	266.85	0.73	-47.26
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820153	0	29	-1.0	-41.27	274.59	-4.40	-45.67
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820154	0	28	-1.0	-46.73	266.71	-0.49	-47.22
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820155	0	31	-1.0	-42.60	291.29	0.62	-41.98
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004820156	0	31	-1.0	-48.23	288.60	0.39	-47.84
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004820157	0	31	-1.0	-43.89	287.20	-0.30	-44.19
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=NN1C	REAL250004820158	0	34	-1.0	-48.29	305.03	-0.23	-48.52
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820159	0	31	-1.0	-42.10	287.29	-1.50	-43.60
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004820160	0	35	-1.0	-46.49	303.01	-0.40	-46.89
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004820161	0	30	-1.0	-44.81	269.25	-2.06	-46.87
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004820162	0	30	-1.0	-42.95	279.21	0.18	-42.77
COCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820163	0	31	-1.0	-46.24	280.27	-1.66	-47.90
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820164	0	31	-1.0	-47.70	279.89	-0.45	-48.15
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820165	0	34	-1.0	-46.21	302.12	-0.70	-46.91
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820166	0	34	-1.0	-43.02	300.89	-0.72	-43.74
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820167	0	32	-1.0	-51.17	295.34	-1.51	-52.68
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820168	0	29	-1.0	-52.03	267.11	-0.61	-52.64
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004820169	0	28	-1.0	-38.42	279.72	0.10	-38.32
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820170	0	32	-1.0	-45.93	298.89	-0.44	-46.37
CN1N=CC=C1S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004820171	0	32	-1.0	-47.51	291.35	0.44	-47.07
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=C1	REAL250004820172	0	31	-1.0	-49.20	284.13	1.58	-47.62
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004820173	0	34	-1.0	-45.32	288.30	1.15	-44.17
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1C	REAL250004820174	0	34	-1.0	-47.70	295.66	2.11	-45.59
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004820175	0	28	-1.0	-44.35	275.09	0.43	-43.92
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820176	0	39	-1.0	-44.58	322.61	2.61	-41.97
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820177	0	33	-1.0	-44.51	279.62	1.07	-43.44
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820178	0	36	-1.0	-44.28	311.09	1.61	-42.67
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820179	0	31	-1.0	-52.00	285.91	-3.18	-55.18
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004820180	0	32	-1.0	-49.12	281.24	-0.44	-49.56
COCCSCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820181	0	32	-1.0	-44.39	303.30	-1.10	-45.49
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820182	0	32	-1.0	-44.49	291.18	-0.82	-45.31
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820183	0	29	-1.0	-39.94	269.15	-0.46	-40.40
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820184	0	32	-1.0	-39.96	287.96	0.23	-39.73
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820185	0	31	-1.0	-43.68	284.33	-2.99	-46.67
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004820186	0	28	-1.0	-49.02	267.07	-0.39	-49.41
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820187	0	29	-1.0	-45.54	282.43	0.39	-45.15
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)OC=C1	REAL250004820188	0	28	-1.0	-48.25	263.09	-0.54	-48.79
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C(C)O1	REAL250004820189	0	34	-1.0	-50.11	308.73	0.94	-49.17
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)N1C	REAL250004820190	0	32	-1.0	-48.45	287.02	1.24	-47.21
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004820191	0	32	-1.0	-49.02	300.77	-1.33	-50.35
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820192	0	31	-1.0	-44.56	285.21	1.62	-42.94
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004820193	0	32	-1.0	-42.06	294.75	-0.70	-42.76
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C(C)N1C	REAL250004820194	0	35	-1.0	-53.81	307.17	1.36	-52.45
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004820195	0	31	-1.0	-43.69	287.30	0.39	-43.30
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004820196	0	31	-1.0	-44.35	298.14	1.32	-43.03
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820197	0	30	-1.0	-43.98	283.83	-0.36	-44.34
CN1N=CC=C1S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004820198	0	35	-1.0	-46.55	304.40	0.90	-45.65
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820199	0	34	-1.0	-43.36	304.62	-2.17	-45.53
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004820200	0	31	-1.0	-43.58	287.55	-0.56	-44.14
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820201	0	31	-1.0	-46.21	281.16	-1.52	-47.73
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820202	0	31	-1.0	-46.00	287.89	0.46	-45.54
CCCCSCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820203	0	34	-1.0	-45.31	312.62	1.40	-43.91
CSCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820204	0	28	-1.0	-42.38	269.83	-0.26	-42.64
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004820205	0	34	-1.0	-46.30	304.49	0.94	-45.36
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820206	0	33	-1.0	-45.96	302.24	0.26	-45.70
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820207	0	33	-1.0	-44.22	305.32	0.39	-43.83
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004820208	0	25	-1.0	-42.38	268.63	0.31	-42.07
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)S1	REAL250004820209	0	31	-1.0	-46.81	297.28	1.40	-45.41
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820210	0	32	-1.0	-53.40	290.10	1.46	-51.94
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820211	0	39	-1.0	-44.24	332.59	2.39	-41.85
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820212	0	34	-1.0	-42.14	306.12	-0.96	-43.10
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820213	0	31	-1.0	-45.55	291.12	0.62	-44.93
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1CC1	REAL250004820214	0	32	-1.0	-46.53	282.03	1.26	-45.27
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=CC=N1	REAL250004820215	0	31	-1.0	-44.78	290.14	-2.40	-47.18
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004820216	0	30	-1.0	-56.21	286.31	-4.62	-60.83
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004820217	0	36	-1.0	-46.08	306.14	2.41	-43.67
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004820218	0	32	-1.0	-46.95	280.57	1.10	-45.85
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820219	0	31	-1.0	-43.27	283.65	-0.38	-43.65
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=N1	REAL250004820220	0	34	-1.0	-45.99	309.37	0.07	-45.92
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820221	0	34	-1.0	-48.00	296.37	0.20	-47.80
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820222	0	37	-1.0	-47.87	321.50	1.03	-46.84
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820223	0	34	-1.0	-46.12	297.61	1.36	-44.76
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)S1	REAL250004820224	0	31	-1.0	-45.63	297.22	1.39	-44.24
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)SC=C1	REAL250004820225	0	31	-1.0	-46.47	291.35	1.22	-45.25
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004820226	0	27	-1.0	-59.66	266.63	-4.46	-64.12
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820227	0	35	-1.0	-48.02	311.33	1.15	-46.87
CC(CC(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1CC1	REAL250004820228	0	34	-1.0	-44.28	292.98	1.32	-42.96
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820229	0	40	-1.0	-44.29	315.40	2.00	-42.29
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820230	0	31	-1.0	-47.30	279.94	-0.41	-47.71
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004820231	0	38	-1.0	-44.37	324.53	2.80	-41.57
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820232	0	32	-1.0	-46.63	293.98	0.21	-46.42
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C(=O)N1	REAL250004820233	0	31	-1.0	-62.26	286.97	-1.28	-63.54
COCCOCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820234	0	35	-1.0	-44.70	314.25	-2.20	-46.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004820235	0	29	-1.0	-42.61	265.63	-3.93	-46.54
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820236	0	31	-1.0	-46.84	281.17	-0.35	-47.19
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820237	0	37	-1.0	-47.51	322.89	1.12	-46.39
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820238	0	37	-1.0	-46.71	320.24	0.94	-45.77
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820239	0	34	-1.0	-44.20	301.76	-0.88	-45.08
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820240	0	35	-1.0	-47.20	314.21	0.91	-46.29
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)S1	REAL250004820241	0	27	-1.0	-45.12	269.85	-1.30	-46.42
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004820242	0	28	-1.0	-50.40	282.87	-0.88	-51.28
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820243	0	31	-1.0	-47.46	274.70	-0.72	-48.18
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820244	0	28	-1.0	-42.33	260.69	-0.92	-43.25
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004820245	0	28	-1.0	-41.92	269.73	0.61	-41.31
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=N1	REAL250004820246	0	31	-1.0	-48.30	287.92	-0.72	-49.02
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820247	0	34	-1.0	-43.37	305.46	0.47	-42.90
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820248	0	34	-1.0	-45.29	306.56	2.15	-43.14
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820249	0	33	-1.0	-46.17	279.75	0.20	-45.97
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004820250	0	37	-1.0	-44.56	298.09	1.44	-43.12
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820251	0	31	-1.0	-46.50	277.91	-0.88	-47.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004820252	0	35	-1.0	-43.72	292.16	-0.97	-44.69
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004820253	0	40	-1.0	-43.85	325.82	2.38	-41.47
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820254	0	36	-1.0	-44.29	303.05	1.29	-43.00
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820255	0	39	-1.0	-44.51	320.34	1.82	-42.69
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820256	0	31	-1.0	-51.83	288.73	1.64	-50.19
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004820257	0	32	-1.0	-43.80	278.28	-1.35	-45.15
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004820258	0	24	-1.0	-50.77	248.44	-2.29	-53.06
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004820259	0	38	-1.0	-45.11	309.99	2.06	-43.05
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820260	0	31	-1.0	-47.51	276.11	0.69	-46.82
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004820261	0	34	-1.0	-51.67	309.00	0.25	-51.42
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)N=CO1	REAL250004820262	0	27	-1.0	-49.15	259.60	-3.86	-53.01
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004820263	0	34	-1.0	-45.58	287.52	0.88	-44.70
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004820264	0	31	-1.0	-65.32	286.13	-0.00	-65.32
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004820265	0	24	-1.0	-49.05	240.03	-4.71	-53.76
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820266	0	32	-1.0	-47.91	296.73	-3.77	-51.68
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004820267	0	35	-1.0	-46.05	302.40	1.64	-44.41
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004820268	0	39	-1.0	-44.73	323.33	1.74	-42.99
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=NN1C)C(C)C	REAL250004820269	0	39	-1.0	-44.96	308.54	1.42	-43.54
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820270	0	31	-1.0	-42.92	278.48	-1.74	-44.66
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820271	0	29	-1.0	-46.94	272.57	-0.58	-47.52
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=CC=C1F	REAL250004820272	0	31	-1.0	-42.95	289.46	1.58	-41.37
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004820273	0	36	-1.0	-46.92	313.15	0.00	-46.92
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820274	0	31	-1.0	-47.40	284.30	-0.79	-48.19
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=N1	REAL250004820275	0	31	-1.0	-48.20	288.65	-0.56	-48.76
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=N1	REAL250004820276	0	30	-1.0	-41.93	284.74	-4.41	-46.34
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820277	0	34	-1.0	-46.78	302.67	0.43	-46.35
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004820278	0	35	-1.0	-44.22	296.01	-0.62	-44.84
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820279	0	31	-1.0	-42.94	288.24	0.30	-42.64
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004820280	0	32	-1.0	-46.36	290.20	2.04	-44.32
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004820281	0	37	-1.0	-44.92	308.15	1.64	-43.28
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004820282	0	31	-1.0	-44.49	278.21	0.83	-43.66
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)N=CO1	REAL250004820283	0	33	-1.0	-50.07	299.51	-2.47	-52.54
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820284	0	33	-1.0	-44.69	279.67	0.36	-44.33
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004820285	0	32	-1.0	-43.37	286.66	0.78	-42.59
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820286	0	34	-1.0	-54.06	306.63	-0.10	-54.16
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820287	0	40	-1.0	-45.56	320.15	2.10	-43.46
CC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C(C)(C)C	REAL250004820288	0	36	-1.0	-43.90	291.56	0.73	-43.17
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820289	0	40	-1.0	-46.53	327.33	2.47	-44.06
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820290	0	31	-1.0	-48.56	271.54	-0.96	-49.52
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004820291	0	33	-1.0	-42.28	278.76	-1.19	-43.47
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820292	0	33	-1.0	-45.34	285.26	0.56	-44.78
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)N=NN1C	REAL250004820293	0	30	-1.0	-50.50	278.70	-2.40	-52.90
CC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1=CC=CS1	REAL250004820294	0	31	-1.0	-45.50	294.01	1.21	-44.29
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004820295	0	36	-1.0	-44.78	301.83	0.95	-43.83
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004820296	0	29	-1.0	-44.09	260.68	0.28	-43.81
CC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1=CSC=C1	REAL250004820297	0	31	-1.0	-45.15	293.10	1.03	-44.12
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)N=CO1	REAL250004820298	0	30	-1.0	-49.55	279.51	-3.10	-52.65
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004820299	0	38	-1.0	-46.64	323.62	2.33	-44.31
CSCCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820300	0	34	-1.0	-43.85	312.83	1.29	-42.56
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004820301	0	32	-1.0	-43.76	279.51	-1.45	-45.21
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820302	0	37	-1.0	-45.05	301.62	1.49	-43.56
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004820303	0	40	-1.0	-45.11	307.66	1.97	-43.14
CC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1=CC=CO1	REAL250004820304	0	31	-1.0	-48.24	285.93	0.70	-47.54
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820305	0	31	-1.0	-45.88	290.55	1.63	-44.25
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004820306	0	31	-1.0	-45.32	273.00	0.57	-44.75
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820307	0	36	-1.0	-43.36	292.51	0.87	-42.49
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004820308	0	34	-1.0	-49.48	307.84	1.53	-47.95
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004820309	0	40	-1.0	-44.69	332.30	2.65	-42.04
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820310	0	30	-1.0	-44.98	274.02	-0.21	-45.19
CC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1CCCC1	REAL250004820311	0	37	-1.0	-44.77	307.12	1.66	-43.11
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C(F)=C1	REAL250004820312	0	31	-1.0	-51.33	288.72	1.65	-49.68
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820313	0	31	-1.0	-46.11	276.96	0.50	-45.61
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820314	0	28	-1.0	-46.25	270.83	0.42	-45.83
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004820315	0	26	-1.0	-40.78	275.57	0.39	-40.39
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004820316	0	31	-1.0	-49.05	285.00	0.28	-48.77
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004820317	0	34	-1.0	-44.68	294.83	1.36	-43.32
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820318	0	35	-1.0	-46.26	315.02	-0.12	-46.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004820319	0	27	-1.0	-45.79	252.90	-1.63	-47.42
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004820320	0	27	-1.0	-40.01	264.73	-0.34	-40.35
CC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1CC1	REAL250004820321	0	31	-1.0	-43.72	275.63	0.63	-43.09
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004820322	0	40	-1.0	-44.41	316.26	2.16	-42.25
CC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1=CN(C)N=C1	REAL250004820323	0	34	-1.0	-49.98	306.85	-0.18	-50.16
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004820324	0	31	-1.0	-44.52	287.29	0.23	-44.29
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820325	0	39	-1.0	-46.54	314.19	1.45	-45.09
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820326	0	30	-1.0	-50.74	274.65	-0.34	-51.08
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC1	REAL250004820327	0	34	-1.0	-46.48	288.27	0.81	-45.67
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004820328	0	37	-1.0	-46.57	305.03	1.49	-45.08
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820329	0	31	-1.0	-42.72	280.62	-1.46	-44.18
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004820330	0	35	-1.0	-45.89	300.55	-0.72	-46.61
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004820331	0	26	-1.0	-45.18	274.86	0.22	-44.96
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004820332	0	31	-1.0	-45.56	270.39	0.33	-45.23
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820333	0	31	-1.0	-44.48	280.90	0.61	-43.87
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004820334	0	34	-1.0	-44.08	309.22	1.21	-42.87
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820335	0	31	-1.0	-48.86	290.80	-2.49	-51.35
CN1N=CC=C1S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004820336	0	33	-1.0	-46.74	295.10	-1.71	-48.45
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004820337	0	35	-1.0	-46.60	300.96	1.69	-44.91
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004820338	0	28	-1.0	-40.96	265.08	-0.04	-41.00
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820339	0	34	-1.0	-46.78	299.56	1.23	-45.55
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820340	0	39	-1.0	-47.97	311.62	1.15	-46.82
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004820341	0	29	-1.0	-47.15	263.18	0.38	-46.77
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820342	0	29	-1.0	-53.54	271.90	0.40	-53.14
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004820343	0	29	-1.0	-47.00	264.31	0.49	-46.51
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004820344	0	35	-1.0	-47.03	298.24	0.47	-46.56
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004820345	0	32	-1.0	-48.14	279.80	-1.34	-49.48
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)COC1	REAL250004820346	0	32	-1.0	-46.15	280.35	-1.59	-47.74
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820347	0	34	-1.0	-45.58	296.26	-1.02	-46.60
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820348	0	34	-1.0	-43.18	303.42	0.64	-42.54
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004820349	0	30	-1.0	-46.02	279.94	-0.30	-46.32
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004820350	0	40	-1.0	-45.87	321.25	1.94	-43.93
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820351	0	34	-1.0	-46.87	296.74	2.27	-44.60
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004820352	0	32	-1.0	-45.55	284.11	-2.94	-48.49
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820353	0	32	-1.0	-42.61	299.49	-2.18	-44.79
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820354	0	30	-1.0	-44.61	274.04	-0.25	-44.86
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820355	0	34	-1.0	-45.03	289.33	1.14	-43.89
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004820356	0	32	-1.0	-46.01	282.97	1.21	-44.80
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820357	0	36	-1.0	-44.95	295.68	1.05	-43.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004820358	0	27	-1.0	-42.17	264.13	-0.82	-42.99
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC1	REAL250004820359	0	37	-1.0	-47.12	312.76	1.61	-45.51
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=NN1C)CC	REAL250004820360	0	34	-1.0	-45.99	294.87	1.30	-44.69
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820361	0	30	-1.0	-46.60	279.16	-0.23	-46.83
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004820362	0	37	-1.0	-43.87	308.89	1.74	-42.13
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004820363	0	35	-1.0	-46.29	300.45	1.75	-44.54
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820364	0	34	-1.0	-46.05	288.36	1.00	-45.05
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004820365	0	29	-1.0	-41.67	267.95	0.12	-41.55
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004820366	0	30	-1.0	-47.76	280.54	-0.32	-48.08
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004820366	1	30	-1.0	-50.42	282.53	-0.76	-51.18
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004820367	0	31	-1.0	-45.76	271.56	0.39	-45.37
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820368	0	31	-1.0	-49.24	286.73	0.21	-49.03
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820369	0	33	-1.0	-42.79	296.90	-0.19	-42.98
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820370	0	35	-1.0	-44.44	306.13	2.15	-42.29
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820371	0	26	-1.0	-45.51	260.75	-0.59	-46.10
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004820372	0	35	-1.0	-48.04	303.43	0.68	-47.36
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCCC1	REAL250004820373	0	37	-1.0	-44.53	300.83	2.20	-42.33
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC1	REAL250004820374	0	40	-1.0	-45.68	321.78	2.27	-43.41
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1F	REAL250004820375	0	31	-1.0	-52.43	287.63	1.59	-50.84
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820376	0	33	-1.0	-50.69	292.81	0.41	-50.28
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004820377	0	35	-1.0	-44.33	305.95	2.16	-42.17
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004820378	0	31	-1.0	-45.87	272.22	0.50	-45.37
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)N=C1	REAL250004820379	0	30	-1.0	-50.95	280.06	-0.37	-51.32
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004820380	0	31	-1.0	-47.85	287.77	0.44	-47.41
CCCC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C(C)C	REAL250004820381	0	39	-1.0	-44.82	317.27	2.41	-42.41
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820382	0	35	-1.0	-48.04	307.38	2.22	-45.82
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820383	0	31	-1.0	-51.17	287.79	-1.15	-52.32
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820384	0	39	-1.0	-44.96	322.58	2.58	-42.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004820385	0	40	-1.0	-43.01	312.92	2.00	-41.01
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004820386	0	27	-1.0	-46.58	270.05	0.19	-46.39
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820387	0	34	-1.0	-43.53	297.12	-1.09	-44.62
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004820388	0	28	-1.0	-46.84	265.86	-0.38	-47.22
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820389	0	31	-1.0	-47.00	285.65	0.32	-46.68
COCCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820390	0	35	-1.0	-45.60	310.68	-0.43	-46.03
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)N=N1	REAL250004820391	0	33	-1.0	-48.89	305.20	-1.31	-50.20
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820392	0	31	-1.0	-41.79	285.19	1.62	-40.17
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820393	0	31	-1.0	-43.27	286.99	0.36	-42.91
CN1N=CC=C1S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004820394	0	35	-1.0	-48.26	302.29	0.65	-47.61
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004820395	0	32	-1.0	-47.29	279.40	-0.12	-47.41
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC1	REAL250004820396	0	32	-1.0	-47.78	279.40	1.07	-46.71
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004820397	0	29	-1.0	-42.89	283.83	-4.37	-47.26
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820398	0	34	-1.0	-47.55	300.71	0.39	-47.16
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004820399	0	31	-1.0	-44.76	272.26	0.48	-44.28
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004820400	0	35	-1.0	-48.01	293.70	1.31	-46.70
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004820401	0	32	-1.0	-47.08	288.16	0.78	-46.30
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004820402	0	29	-1.0	-41.34	262.32	-2.37	-43.71
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820403	0	34	-1.0	-45.23	284.22	0.88	-44.35
COCCCOCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820404	0	35	-1.0	-48.55	314.84	-1.28	-49.83
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC1=O	REAL250004820405	0	36	-1.0	-43.56	309.66	0.80	-42.76
CN1N=CC=C1S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004820406	0	34	-1.0	-47.71	293.98	-0.02	-47.73
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820407	0	37	-1.0	-44.66	318.94	-0.37	-45.03
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=CC(=O)N1	REAL250004820408	0	31	-1.0	-52.56	289.16	-1.63	-54.19
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004820409	0	30	-1.0	-45.12	286.23	0.43	-44.69
CCCC(=CC(=O)[N-]S(=O)(=O)C1=CC=NN1C)CCC	REAL250004820410	0	40	-1.0	-46.16	337.86	2.85	-43.31
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820411	0	36	-1.0	-43.15	301.19	0.55	-42.60
CSC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820412	0	34	-1.0	-45.81	307.57	1.04	-44.77
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820413	0	32	-1.0	-44.56	295.37	1.35	-43.21
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820414	0	32	-1.0	-48.42	286.21	-0.29	-48.71
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C(C)=N1	REAL250004820415	0	32	-1.0	-40.85	290.98	-0.50	-41.35
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)OC=N1	REAL250004820416	0	27	-1.0	-45.28	257.88	-3.90	-49.18
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004820417	0	30	-1.0	-46.00	279.87	-3.16	-49.16
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820418	0	34	-1.0	-47.95	306.79	-0.11	-48.06
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004820419	0	24	-1.0	-39.08	256.93	-0.34	-39.42
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004820420	0	33	-1.0	-43.90	301.38	0.50	-43.40
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004820421	0	40	-1.0	-46.48	321.25	1.93	-44.55
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820422	0	32	-1.0	-41.05	295.19	-3.53	-44.58
CC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)=C1CCCC1	REAL250004820423	0	35	-1.0	-47.28	297.96	1.90	-45.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004820424	0	33	-1.0	-44.04	301.38	0.52	-43.52
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004820425	0	33	-1.0	-46.57	300.73	0.50	-46.07
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820426	0	30	-1.0	-43.67	286.41	-0.92	-44.59
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820427	0	39	-1.0	-45.56	311.94	1.49	-44.07
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCO1	REAL250004820428	0	35	-1.0	-45.41	294.81	-0.77	-46.18
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004820429	0	34	-1.0	-46.15	288.77	1.01	-45.14
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004820430	0	28	-1.0	-45.51	270.15	-0.49	-46.00
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004820431	0	26	-1.0	-40.53	252.68	-1.10	-41.63
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820432	0	36	-1.0	-47.06	295.69	0.67	-46.39
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004820433	0	33	-1.0	-44.41	287.87	-0.76	-45.17
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004820434	0	30	-1.0	-47.18	269.80	-1.30	-48.48
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820435	0	31	-1.0	-43.73	288.19	0.20	-43.53
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820436	0	32	-1.0	-47.05	295.70	1.52	-45.53
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004820437	0	32	-1.0	-42.12	278.66	-1.73	-43.85
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004820438	0	32	-1.0	-44.92	278.78	0.93	-43.99
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004820439	0	34	-1.0	-43.59	291.63	-3.52	-47.11
COC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC1	REAL250004820440	0	32	-1.0	-44.93	281.07	-1.39	-46.32
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004820441	0	29	-1.0	-50.92	283.62	-4.38	-55.30
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820442	0	28	-1.0	-42.87	263.47	-3.80	-46.67
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004820443	0	40	-1.0	-42.64	303.06	2.37	-40.27
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820444	0	27	-1.0	-40.46	264.86	-0.95	-41.41
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=NN1C	REAL250004820445	0	34	-1.0	-54.51	307.99	-0.23	-54.74
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004820446	0	34	-1.0	-44.08	291.80	-3.82	-47.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004820447	0	35	-1.0	-47.38	293.37	-0.83	-48.21
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820448	0	35	-1.0	-46.10	316.87	2.13	-43.97
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004820449	0	40	-1.0	-45.07	321.95	2.00	-43.07
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004820450	0	37	-1.0	-46.04	309.32	1.55	-44.49
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=N1	REAL250004820451	0	34	-1.0	-47.66	310.15	0.20	-47.46
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820452	0	34	-1.0	-45.72	299.81	-0.89	-46.61
C[C@H](C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1=CC=CC=C1	REAL250004820453	0	34	-1.0	-45.34	302.08	2.00	-43.34
C[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1=CC=CC=C1	REAL250004820454	0	34	-1.0	-45.28	302.08	1.99	-43.29
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820455	0	36	-1.0	-45.17	297.84	0.99	-44.18
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820456	0	37	-1.0	-46.24	322.40	0.05	-46.19
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004820457	0	32	-1.0	-45.62	288.00	-1.11	-46.73
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC1	REAL250004820458	0	35	-1.0	-44.48	299.54	2.23	-42.25
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC1	REAL250004820459	0	35	-1.0	-46.68	298.91	0.44	-46.24
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820460	0	35	-1.0	-42.17	295.19	-0.66	-42.83
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820461	0	29	-1.0	-45.88	273.87	0.57	-45.31
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004820462	0	33	-1.0	-46.57	300.73	0.50	-46.07
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004820463	0	31	-1.0	-43.56	276.14	0.51	-43.05
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004820464	0	32	-1.0	-45.76	297.08	0.25	-45.51
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820465	0	33	-1.0	-44.39	281.55	0.54	-43.85
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004820466	0	37	-1.0	-46.86	300.62	1.39	-45.47
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=N1	REAL250004820467	0	34	-1.0	-48.59	309.45	0.14	-48.45
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=N1	REAL250004820468	0	34	-1.0	-47.01	307.34	-0.05	-47.06
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004820469	0	30	-1.0	-49.00	280.16	-0.10	-49.10
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004820470	0	32	-1.0	-44.85	293.14	-1.72	-46.57
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=CO1	REAL250004820471	0	28	-1.0	-49.08	267.38	-0.39	-49.47
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004820472	0	28	-1.0	-51.05	264.22	-2.07	-53.12
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820473	0	40	-1.0	-45.87	327.75	2.24	-43.63
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820474	0	37	-1.0	-46.22	303.97	1.57	-44.65
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=NN1C	REAL250004820475	0	32	-1.0	-51.85	290.32	-3.14	-54.99
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CO1	REAL250004820476	0	32	-1.0	-43.12	280.01	-1.41	-44.53
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820477	0	30	-1.0	-42.85	267.58	-0.10	-42.95
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820478	0	31	-1.0	-42.66	283.52	-0.11	-42.77
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004820479	0	35	-1.0	-48.88	295.12	1.63	-47.25
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004820480	0	28	-1.0	-46.34	265.85	-0.55	-46.89
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004820481	0	30	-1.0	-43.54	281.35	-1.78	-45.32
COC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C(C)C	REAL250004820482	0	34	-1.0	-47.52	291.52	0.33	-47.19
CN1CCC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1=O	REAL250004820483	0	32	-1.0	-48.70	287.84	-1.64	-50.34
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004820484	0	37	-1.0	-45.79	304.31	1.37	-44.42
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004820485	0	32	-1.0	-46.81	285.09	-3.41	-50.22
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820486	0	34	-1.0	-42.86	306.82	-0.18	-43.04
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004820487	0	31	-1.0	-44.68	274.21	0.40	-44.28
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=CO1	REAL250004820488	0	30	-1.0	-48.87	283.50	-3.19	-52.06
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004820489	0	35	-1.0	-45.46	297.29	1.66	-43.80
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820490	0	32	-1.0	-53.37	291.18	-0.04	-53.41
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820491	0	37	-1.0	-44.11	308.85	1.73	-42.38
CC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1=CC=CC=C1	REAL250004820492	0	34	-1.0	-46.92	303.45	1.94	-44.98
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004820493	0	26	-1.0	-45.43	253.61	-1.21	-46.64
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820494	0	33	-1.0	-52.77	301.68	0.27	-52.50
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004820495	0	31	-1.0	-43.54	274.63	0.46	-43.08
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004820496	0	28	-1.0	-43.86	257.20	-0.18	-44.04
CCOCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820497	0	35	-1.0	-48.42	307.03	0.73	-47.69
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004820498	0	35	-1.0	-48.39	296.68	0.78	-47.61
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820499	0	40	-1.0	-44.48	320.63	2.28	-42.20
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820500	0	39	-1.0	-47.34	317.18	1.44	-45.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004820501	0	28	-1.0	-44.30	267.25	0.23	-44.07
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820502	0	36	-1.0	-45.19	306.76	1.34	-43.85
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004820503	0	27	-1.0	-39.00	256.73	-2.36	-41.36
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004820504	0	35	-1.0	-43.38	289.91	-0.85	-44.23
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820505	0	34	-1.0	-47.64	287.64	-0.21	-47.85
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004820506	0	24	-1.0	-46.71	249.21	-2.18	-48.89
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=C(C#N)O1	REAL250004820507	0	29	-1.0	-39.22	285.78	0.14	-39.08
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004820508	0	31	-1.0	-37.80	277.59	0.00	-37.80
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820509	0	34	-1.0	-44.87	288.13	-1.25	-46.12
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004820510	0	31	-1.0	-46.30	281.01	0.55	-45.75
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=NN1C)[NH+](C)C	REAL250004820511	0	39	0.0	-40.37	310.87	1.32	-39.05
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=NN1C)N(C)C	REAL250004820511	1	38	-1.0	-42.60	306.82	-1.13	-43.73
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=CO1	REAL250004820512	0	31	-1.0	-47.29	285.00	0.36	-46.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004820513	0	35	-1.0	-45.29	295.98	-0.61	-45.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004820514	0	32	-1.0	-46.61	296.90	-1.41	-48.02
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=CN1C	REAL250004820515	0	32	-1.0	-52.84	286.12	0.90	-51.94
CC1COCCC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820516	0	35	-1.0	-41.73	287.13	-0.83	-42.56
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=NS1	REAL250004820517	0	27	-1.0	-49.05	269.71	-0.96	-50.01
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=CO1	REAL250004820518	0	34	-1.0	-47.94	305.00	0.99	-46.95
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820519	0	33	-1.0	-46.41	300.64	0.53	-45.88
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004820520	0	31	-1.0	-49.22	293.48	-2.39	-51.61
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC1	REAL250004820521	0	32	-1.0	-44.05	294.46	0.85	-43.20
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004820522	0	30	-1.0	-43.46	291.12	-0.52	-43.98
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004820523	0	31	-1.0	-45.36	293.64	-1.14	-46.50
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820524	0	36	-1.0	-41.79	307.04	0.68	-41.11
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004820525	0	27	-1.0	-44.00	259.26	-0.46	-44.46
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820526	0	31	-1.0	-47.89	276.51	0.57	-47.32
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004820527	0	33	-1.0	-45.37	289.45	-1.05	-46.42
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004820528	0	30	-1.0	-47.37	272.23	-1.98	-49.35
COC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1CC1	REAL250004820529	0	32	-1.0	-45.22	286.40	0.38	-44.84
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=CC=N1	REAL250004820530	0	30	-1.0	-44.19	279.54	-0.28	-44.47
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004820531	0	30	-1.0	-42.23	275.15	-0.10	-42.33
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1C#N	REAL250004820532	0	29	-1.0	-47.04	285.50	-1.31	-48.35
COC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCCC1	REAL250004820533	0	35	-1.0	-46.05	294.72	-0.68	-46.73
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820534	0	33	-1.0	-52.86	303.79	1.72	-51.14
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820535	0	37	-1.0	-46.27	312.22	1.25	-45.02
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820536	0	30	-1.0	-43.95	285.64	-4.38	-48.33
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004820537	0	32	-1.0	-43.63	278.63	-1.34	-44.97
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004820538	0	25	-1.0	-45.86	260.19	-0.64	-46.50
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820539	0	29	-1.0	-43.55	278.52	0.50	-43.05
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820540	0	36	-1.0	-44.60	303.89	1.22	-43.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004820541	0	32	-1.0	-50.72	290.59	0.70	-50.02
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820542	0	35	-1.0	-43.56	300.62	-0.61	-44.17
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004820543	0	32	-1.0	-44.71	284.70	-1.49	-46.20
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004820544	0	34	-1.0	-44.75	286.83	0.71	-44.04
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=CS1	REAL250004820545	0	28	-1.0	-48.97	277.15	0.49	-48.48
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1C	REAL250004820546	0	31	-1.0	-48.47	284.42	0.14	-48.33
CN1N=CC=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004820547	0	25	-1.0	-45.14	249.42	-1.76	-46.90
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC1	REAL250004820548	0	35	-1.0	-48.21	301.66	-0.08	-48.29
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=CO1	REAL250004820549	0	33	-1.0	-48.32	305.00	-2.44	-50.76
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820550	0	27	-1.0	-46.42	261.52	-3.08	-49.50
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820551	0	31	-1.0	-50.10	289.02	0.22	-49.88
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)OC=C1	REAL250004820552	0	34	-1.0	-49.48	304.00	0.80	-48.68
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820553	0	34	-1.0	-43.44	305.30	0.75	-42.69
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004820554	0	35	-1.0	-44.70	295.54	1.28	-43.42
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=CS1	REAL250004820555	0	28	-1.0	-45.83	269.87	0.55	-45.28
CN1N=CC(CCC(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820556	0	33	-1.0	-45.35	303.41	-1.56	-46.91
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004820557	0	35	-1.0	-43.85	296.75	1.81	-42.04
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004820558	0	32	-1.0	-43.30	296.14	0.30	-43.00
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820559	0	31	-1.0	-46.55	278.40	0.72	-45.83
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004820560	0	25	-1.0	-44.47	248.62	-0.56	-45.03
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004820561	0	36	-1.0	-51.57	322.46	1.55	-50.02
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004820562	0	37	-1.0	-45.85	304.20	1.39	-44.46
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004820563	0	25	-1.0	-43.70	261.31	-0.66	-44.36
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820564	0	37	-1.0	-46.62	317.32	2.02	-44.60
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1C	REAL250004820565	0	40	-1.0	-46.32	319.68	1.83	-44.49
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820566	0	33	-1.0	-42.23	293.15	-0.80	-43.03
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820567	0	36	-1.0	-44.60	307.16	1.34	-43.26
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820568	0	40	-1.0	-45.81	330.76	2.49	-43.32
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004820569	0	26	-1.0	-45.12	275.94	0.23	-44.89
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004820570	0	24	-1.0	-49.22	247.72	-1.75	-50.97
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820571	0	37	-1.0	-45.69	308.01	1.74	-43.95
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820572	0	30	-1.0	-49.66	285.68	0.09	-49.57
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820573	0	31	-1.0	-46.33	276.11	0.58	-45.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004820574	0	33	-1.0	-47.42	294.77	-0.81	-48.23
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004820575	0	32	-1.0	-56.72	290.46	-0.61	-57.33
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820576	0	37	-1.0	-47.10	301.91	1.75	-45.35
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=C(C#N)N1	REAL250004820577	0	30	-1.0	-44.33	288.26	-0.48	-44.81
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004820578	0	32	-1.0	-50.46	290.96	-0.63	-51.09
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820579	0	31	-1.0	-45.21	274.29	0.10	-45.11
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004820580	0	33	-1.0	-51.87	288.56	0.32	-51.55
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004820581	0	29	-1.0	-45.57	280.21	0.66	-44.91
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820582	0	34	-1.0	-49.84	310.73	-0.08	-49.92
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=NN1C	REAL250004820583	0	34	-1.0	-47.76	306.48	-0.28	-48.04
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004820584	0	32	-1.0	-45.30	288.30	1.57	-43.73
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820585	0	30	-1.0	-46.69	283.33	-2.25	-48.94
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820586	0	33	-1.0	-52.37	300.75	-4.53	-56.90
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820587	0	34	-1.0	-45.89	294.68	0.80	-45.09
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820588	0	31	-1.0	-45.92	272.92	0.73	-45.19
CC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C(C)(F)F	REAL250004820589	0	30	-1.0	-50.27	273.20	-0.06	-50.33
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820590	0	30	-1.0	-39.07	278.54	-1.51	-40.58
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004820591	0	28	-1.0	-48.57	267.44	-0.21	-48.78
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820592	0	33	-1.0	-47.19	301.92	-1.67	-48.86
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004820593	0	32	-1.0	-44.91	286.60	1.17	-43.74
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004820594	0	38	-1.0	-47.07	304.84	1.83	-45.24
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004820595	0	29	-1.0	-51.68	273.13	0.12	-51.56
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820596	0	28	-1.0	-47.57	275.55	0.50	-47.07
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820597	0	34	-1.0	-47.53	296.21	0.04	-47.49
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820598	0	28	-1.0	-55.06	266.59	-1.44	-56.50
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004820599	0	31	-1.0	-50.74	288.78	-2.28	-53.02
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004820600	0	25	-1.0	-49.94	259.06	-0.14	-50.08
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820601	0	37	-1.0	-45.89	312.38	-0.55	-46.44
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820602	0	34	-1.0	-45.24	299.94	1.49	-43.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004820603	0	24	-1.0	-44.29	247.90	-2.01	-46.30
COC(C)(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1CC1	REAL250004820604	0	35	-1.0	-43.18	296.64	0.32	-42.86
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C(C)O1	REAL250004820605	0	30	-1.0	-49.61	280.01	-3.15	-52.76
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004820606	0	34	-1.0	-44.93	301.11	1.55	-43.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004820607	0	32	-1.0	-49.67	297.88	-0.58	-50.25
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)N=N1	REAL250004820608	0	33	-1.0	-49.02	302.48	-1.55	-50.57
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004820609	0	37	-1.0	-43.08	302.00	1.64	-41.44
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004820610	0	33	-1.0	-45.62	301.35	-2.40	-48.02
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004820611	0	31	-1.0	-46.82	288.43	-2.22	-49.04
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004820612	0	34	-1.0	-44.13	292.07	0.99	-43.14
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004820613	0	28	-1.0	-49.04	279.58	-0.71	-49.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004820614	0	32	-1.0	-43.31	287.07	0.77	-42.54
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004820615	0	30	-1.0	-51.86	281.44	-3.52	-55.38
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820616	0	31	-1.0	-45.15	277.41	0.72	-44.43
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)N=N1	REAL250004820617	0	27	-1.0	-49.57	262.13	-2.94	-52.51
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004820618	0	31	-1.0	-43.43	291.00	0.42	-43.01
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820619	0	28	-1.0	-46.00	260.89	0.43	-45.57
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=N1	REAL250004820620	0	33	-1.0	-46.64	301.55	0.31	-46.33
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820621	0	32	-1.0	-44.53	288.98	0.79	-43.74
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820622	0	37	-1.0	-48.03	313.42	-0.73	-48.76
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004820623	0	29	-1.0	-42.04	264.32	-2.16	-44.20
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004820624	0	31	-1.0	-43.54	283.60	0.64	-42.90
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=CN1C	REAL250004820625	0	35	-1.0	-53.53	307.60	1.62	-51.91
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004820626	0	34	-1.0	-45.34	289.11	0.95	-44.39
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004820627	0	37	-1.0	-43.22	302.84	1.59	-41.63
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004820628	0	34	-1.0	-49.93	310.44	1.35	-48.58
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004820629	0	35	-1.0	-42.99	306.74	-0.30	-43.29
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004820630	0	36	-1.0	-44.29	303.24	-0.31	-44.60
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004820631	0	38	-1.0	-44.71	309.73	2.41	-42.30
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004820632	0	38	-1.0	-48.02	314.43	2.05	-45.97
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820633	0	35	-1.0	-46.69	299.36	1.70	-44.99
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)N=N1	REAL250004820634	0	29	-1.0	-49.87	275.30	-1.51	-51.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004820635	0	33	-1.0	-49.02	283.37	-1.08	-50.10
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820636	0	39	-1.0	-44.32	328.66	2.12	-42.20
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004820637	0	35	-1.0	-44.73	292.79	-0.58	-45.31
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004820638	0	34	-1.0	-47.38	294.06	0.43	-46.95
CC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1CCC1	REAL250004820639	0	34	-1.0	-45.64	291.95	1.15	-44.49
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820640	0	33	-1.0	-43.65	290.15	1.28	-42.37
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820641	0	37	-1.0	-48.00	310.78	0.63	-47.37
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004820642	0	40	-1.0	-47.20	325.10	2.02	-45.18
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820643	0	31	-1.0	-54.78	285.08	-0.78	-55.56
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820644	0	39	-1.0	-45.85	319.97	1.78	-44.07
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004820645	0	36	-1.0	-41.17	302.15	0.52	-40.65
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)N(C)N=C1	REAL250004820646	0	31	-1.0	-42.75	279.07	-0.24	-42.99
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820647	0	37	-1.0	-44.02	309.89	-0.40	-44.42
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004820648	0	34	-1.0	-43.15	293.64	1.13	-42.02
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820649	0	33	-1.0	-51.94	300.88	0.39	-51.55
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)N=C1C	REAL250004820650	0	33	-1.0	-52.27	297.95	0.16	-52.11
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004820651	0	31	-1.0	-44.41	287.66	0.67	-43.74
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCCC1	REAL250004820652	0	38	-1.0	-45.28	317.53	2.51	-42.77
COC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=NN1C	REAL250004820653	0	32	-1.0	-50.22	299.38	-2.11	-52.33
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004820654	0	27	-1.0	-39.71	263.60	-0.32	-40.03
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004820655	0	33	-1.0	-45.37	283.92	1.23	-44.14
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=CN1	REAL250004820656	0	35	-1.0	-52.58	310.28	0.75	-51.83
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820657	0	37	-1.0	-47.24	311.95	1.12	-46.12
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004820658	0	35	-1.0	-45.66	294.40	1.69	-43.97
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004820659	0	29	-1.0	-46.92	268.06	0.75	-46.17
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820660	0	31	-1.0	-44.29	283.95	1.60	-42.69
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004820661	0	28	-1.0	-45.94	267.62	0.08	-45.86
CC(CC(=O)[N-]S(=O)(=O)C1=CC=NN1C)N1C=CC=N1	REAL250004820662	0	34	-1.0	-44.86	303.45	-0.14	-45.00
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004820663	0	29	-1.0	-45.48	270.62	0.56	-44.92
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820664	0	37	-1.0	-43.74	295.95	1.50	-42.24
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004820665	0	34	-1.0	-45.41	292.04	1.08	-44.33
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004820666	0	28	-1.0	-43.59	275.70	0.45	-43.14
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004820667	0	28	-1.0	-49.18	260.05	0.06	-49.12
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820668	0	34	-1.0	-44.88	290.64	0.65	-44.23
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820669	0	38	-1.0	-44.73	317.16	2.11	-42.62
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004820670	0	35	-1.0	-44.85	300.73	1.64	-43.21
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820671	0	31	-1.0	-51.40	288.35	-1.69	-53.09
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820672	0	31	-1.0	-54.80	287.94	-0.60	-55.40
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004820673	0	35	-1.0	-45.71	304.05	1.77	-43.94
COC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820674	0	29	-1.0	-43.61	264.97	-1.51	-45.12
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004820675	0	30	-1.0	-42.25	272.18	-0.51	-42.76
COCC1(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820676	0	35	-1.0	-44.42	308.85	-0.41	-44.83
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820677	0	31	-1.0	-54.21	287.13	-0.74	-54.95
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004820678	0	31	-1.0	-40.99	275.45	0.40	-40.59
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)N=N1	REAL250004820679	0	31	-1.0	-49.08	296.51	-1.53	-50.61
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004820680	0	40	-1.0	-45.34	334.02	2.47	-42.87
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004820681	0	29	-1.0	-45.24	278.18	-0.76	-46.00
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004820682	0	31	-1.0	-45.86	288.95	0.57	-45.29
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004820683	0	28	-1.0	-47.95	258.52	0.39	-47.56
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820684	0	32	-1.0	-47.22	292.23	1.09	-46.13
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820685	0	37	-1.0	-44.18	307.12	1.70	-42.48
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=CN1	REAL250004820686	0	35	-1.0	-52.93	308.85	0.56	-52.37
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004820687	0	35	-1.0	-45.86	305.92	2.05	-43.81
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004820688	0	36	-1.0	-45.36	298.67	1.78	-43.58
CC(CC(=O)[N-]S(=O)(=O)C1=CC=NN1C)N1C=CN=C1	REAL250004820689	0	34	-1.0	-40.29	302.72	1.43	-38.86
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820690	0	34	-1.0	-54.36	308.67	0.12	-54.24
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004820691	0	30	-1.0	-47.97	273.28	-1.59	-49.56
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004820692	0	38	-1.0	-48.60	315.99	2.40	-46.20
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820693	0	36	-1.0	-46.49	301.25	0.96	-45.53
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004820694	0	36	-1.0	-46.56	301.45	0.14	-46.42
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=NN1C)C(C)(C)C	REAL250004820695	0	37	-1.0	-46.66	309.10	1.46	-45.20
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)N=N1	REAL250004820696	0	31	-1.0	-52.82	295.80	-1.45	-54.27
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004820697	0	32	-1.0	-45.26	278.42	1.09	-44.17
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1=CC=CO1	REAL250004820698	0	32	-1.0	-45.27	294.64	0.87	-44.40
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004820699	0	35	-1.0	-45.72	293.83	1.62	-44.10
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004820700	0	31	-1.0	-48.88	290.71	1.72	-47.16
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004820701	0	31	-1.0	-45.83	290.25	0.98	-44.85
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)OC=C1	REAL250004820702	0	31	-1.0	-47.51	286.41	0.26	-47.25
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004820703	0	32	-1.0	-50.51	290.57	0.28	-50.23
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820704	0	36	-1.0	-43.84	311.83	1.34	-42.50
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C(N)=N1	REAL250004820705	0	31	-1.0	-40.88	284.51	-2.02	-42.90
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820706	0	34	-1.0	-44.93	306.68	0.91	-44.02
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004820707	0	34	-1.0	-45.85	288.59	0.74	-45.11
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820708	0	35	-1.0	-48.08	294.45	0.78	-47.30
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004820709	0	31	-1.0	-49.78	291.91	-1.39	-51.17
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004820710	0	31	-1.0	-42.47	286.54	0.71	-41.76
CN1N=CC=C1S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004820711	0	28	-1.0	-52.45	272.69	-0.85	-53.30
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820712	0	31	-1.0	-46.37	281.27	0.65	-45.72
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820713	0	38	-1.0	-45.08	316.12	1.88	-43.20
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004820714	0	27	-1.0	-54.45	263.17	-0.92	-55.37
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820715	0	28	-1.0	-47.43	263.36	-0.50	-47.93
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820716	0	32	-1.0	-45.58	288.54	-1.96	-47.54
CC(CC(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1=CC=CO1	REAL250004820717	0	34	-1.0	-43.05	303.98	0.98	-42.07
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820718	0	37	-1.0	-48.02	317.87	0.96	-47.06
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004820719	0	32	-1.0	-45.26	285.21	-1.22	-46.48
CCOC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1CC1	REAL250004820720	0	35	-1.0	-46.93	306.42	1.14	-45.79
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004820721	0	29	-1.0	-47.54	286.70	1.02	-46.52
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004820722	0	32	-1.0	-48.64	298.18	0.03	-48.61
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004820723	0	27	-1.0	-49.59	268.59	-1.34	-50.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004820724	0	27	-1.0	-45.27	258.89	-4.97	-50.24
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004820725	0	38	-1.0	-45.06	318.73	2.33	-42.73
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820726	0	34	-1.0	-42.82	305.01	0.65	-42.17
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820727	0	31	-1.0	-45.85	287.02	1.06	-44.79
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820727	1	32	0.0	-44.66	290.45	1.57	-43.09
CCOC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC1	REAL250004820728	0	35	-1.0	-45.46	302.36	-0.45	-45.91
COC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1CCC1	REAL250004820729	0	35	-1.0	-47.07	304.14	0.81	-46.26
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004820730	0	30	-1.0	-44.81	271.31	-1.34	-46.15
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004820731	0	32	-1.0	-45.83	279.53	1.12	-44.71
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004820732	0	38	-1.0	-45.55	318.65	2.36	-43.19
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004820733	0	32	-1.0	-45.48	283.82	1.13	-44.35
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=CC=NN2C)N=N1	REAL250004820734	0	33	-1.0	-49.55	303.34	-1.24	-50.79
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820735	0	31	-1.0	-48.70	287.08	-0.61	-49.31
CCOC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C(C)C	REAL250004820736	0	37	-1.0	-47.43	318.41	1.02	-46.41
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820737	0	34	-1.0	-42.28	296.37	-1.74	-44.02
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820738	0	27	-1.0	-41.72	259.26	-1.17	-42.89
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820739	0	30	-1.0	-41.72	279.73	-0.39	-42.11
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004820740	0	32	-1.0	-44.74	296.49	1.14	-43.60
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820741	0	34	-1.0	-43.32	297.98	-2.35	-45.67
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004820742	0	28	-1.0	-47.31	263.40	-0.23	-47.54
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004820743	0	30	-1.0	-43.05	276.50	-2.25	-45.30
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820744	0	33	-1.0	-42.64	300.62	0.16	-42.48
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)S1	REAL250004820745	0	31	-1.0	-46.76	291.68	1.32	-45.44
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004820746	0	35	-1.0	-47.12	294.72	1.60	-45.52
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004820747	0	31	-1.0	-41.41	282.05	0.52	-40.89
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004820748	0	36	-1.0	-44.70	301.20	-0.39	-45.09
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820749	0	34	-1.0	-48.99	293.40	-0.03	-49.02
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004820750	0	35	-1.0	-44.92	304.51	1.96	-42.96
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004820751	0	32	-1.0	-42.62	282.35	-1.33	-43.95
CC1C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1C1CC1	REAL250004820752	0	35	-1.0	-47.39	307.32	2.03	-45.36
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004820753	0	35	-1.0	-46.51	298.77	1.55	-44.96
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004820754	0	38	-1.0	-48.50	305.79	1.76	-46.74
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820755	0	34	-1.0	-43.47	296.81	0.24	-43.23
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004820756	0	26	-1.0	-49.63	253.65	-2.10	-51.73
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820757	0	31	-1.0	-57.21	286.12	-0.43	-57.64
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C(C)O1	REAL250004820758	0	35	-1.0	-42.78	297.41	-0.79	-43.57
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004820759	0	36	-1.0	-45.66	298.11	1.95	-43.71
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C(C)=N1	REAL250004820760	0	34	-1.0	-47.67	306.84	0.04	-47.63
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820761	0	29	-1.0	-47.31	272.04	-1.85	-49.16
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820762	0	30	-1.0	-49.87	283.77	-0.30	-50.17
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820763	0	30	-1.0	-39.89	280.42	-0.28	-40.17
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004820764	0	26	-1.0	-42.47	266.28	-0.69	-43.16
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820765	0	27	-1.0	-50.12	258.50	-1.32	-51.44
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820766	0	35	-1.0	-47.27	304.71	1.98	-45.29
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1C	REAL250004820767	0	34	-1.0	-47.45	303.51	-0.04	-47.49
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004820768	0	36	-1.0	-49.66	300.79	0.61	-49.05
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820769	0	26	-1.0	-47.97	256.45	-3.54	-51.51
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004820770	0	31	-1.0	-46.56	293.14	-1.75	-48.31
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004820771	0	30	-1.0	-48.01	282.52	-2.91	-50.92
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820772	0	40	-1.0	-48.26	321.42	2.04	-46.22
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004820773	0	30	-1.0	-48.79	284.98	-0.06	-48.85
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820774	0	28	-1.0	-48.60	267.05	-0.52	-49.12
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004820775	0	32	-1.0	-57.55	283.58	-1.83	-59.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004820776	0	31	-1.0	-45.44	280.74	-3.71	-49.15
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)NC=N1	REAL250004820777	0	28	-1.0	-46.94	261.86	-1.15	-48.09
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004820778	0	30	-1.0	-53.57	283.89	-0.71	-54.28
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820779	0	36	-1.0	-44.68	301.12	1.83	-42.85
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004820780	0	33	-1.0	-47.08	299.56	2.28	-44.80
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004820781	0	35	-1.0	-44.06	293.32	1.53	-42.53
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1C	REAL250004820782	0	35	-1.0	-52.86	308.75	1.74	-51.12
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004820783	0	31	-1.0	-46.20	281.87	0.48	-45.72
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004820784	0	32	-1.0	-43.46	285.26	-2.96	-46.42
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004820785	0	29	-1.0	-46.23	285.18	0.95	-45.28
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004820786	0	35	-1.0	-43.81	308.62	2.34	-41.47
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820787	0	34	-1.0	-42.81	286.95	0.79	-42.02
CN1N=CC=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004820788	0	29	-1.0	-47.73	270.04	-0.37	-48.10
CC1COC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004820789	0	32	-1.0	-47.65	281.80	-0.29	-47.94
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004820790	0	36	-1.0	-43.69	308.99	0.35	-43.34
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820791	0	35	-1.0	-45.14	299.64	1.49	-43.65
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004820792	0	38	-1.0	-43.64	303.64	2.00	-41.64
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004820793	0	32	-1.0	-46.00	293.05	0.70	-45.30
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820794	0	30	-1.0	-40.58	280.56	-0.29	-40.87
CC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1CCCO1	REAL250004820795	0	35	-1.0	-46.91	293.45	0.36	-46.55
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004820796	0	35	-1.0	-45.45	294.31	1.77	-43.68
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004820797	0	32	-1.0	-45.16	278.81	1.53	-43.63
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820798	0	31	-1.0	-51.01	290.80	-0.07	-51.08
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820799	0	36	-1.0	-47.25	308.53	0.02	-47.23
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820800	0	35	-1.0	-46.83	298.81	1.36	-45.47
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820801	0	27	-1.0	-46.87	275.40	0.35	-46.52
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004820802	0	26	-1.0	-54.96	254.20	-1.80	-56.76
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004820803	0	31	-1.0	-46.47	275.28	-0.02	-46.49
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820804	0	32	-1.0	-55.78	299.10	-3.09	-58.87
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820805	0	35	-1.0	-43.80	307.10	-0.10	-43.90
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)N(C)C1=O	REAL250004820806	0	32	-1.0	-44.85	294.42	-0.44	-45.29
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004820807	0	27	-1.0	-44.71	260.09	-1.11	-45.82
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004820808	0	29	-1.0	-43.42	277.45	-1.41	-44.83
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004820809	0	32	-1.0	-46.90	280.08	1.10	-45.80
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820810	0	32	-1.0	-54.83	299.63	1.43	-53.40
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004820811	0	35	-1.0	-44.29	297.22	1.67	-42.62
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004820812	0	38	-1.0	-44.94	303.55	2.22	-42.72
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004820813	0	32	-1.0	-45.78	280.55	0.80	-44.98
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820814	0	37	-1.0	-46.82	320.01	2.05	-44.77
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)=NO1	REAL250004820815	0	30	-1.0	-52.27	281.26	-0.32	-52.59
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820816	0	30	-1.0	-46.46	282.04	-0.33	-46.79
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820817	0	34	-1.0	-43.83	296.64	1.10	-42.73
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2=CC=NN2C)=NO1	REAL250004820818	0	33	-1.0	-46.02	303.46	0.39	-45.63
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820819	0	35	-1.0	-41.94	301.31	-0.58	-42.52
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=NC=N1	REAL250004820820	0	30	-1.0	-44.85	285.93	-2.76	-47.61
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820821	0	30	-1.0	-48.07	285.77	-4.51	-52.58
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004820822	0	33	-1.0	-41.92	288.27	0.56	-41.36
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004820823	0	32	-1.0	-45.35	288.43	-1.10	-46.45
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004820824	0	25	-1.0	-42.42	251.63	-1.09	-43.51
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004820825	0	34	-1.0	-46.97	290.68	1.08	-45.89
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004820826	0	40	-1.0	-48.56	318.93	1.63	-46.93
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C(C)=C1	REAL250004820827	0	33	-1.0	-50.64	296.09	0.30	-50.34
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004820828	0	32	-1.0	-44.59	280.13	0.80	-43.79
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)COC1	REAL250004820829	0	35	-1.0	-44.88	295.28	-1.00	-45.88
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=C1C	REAL250004820830	0	33	-1.0	-52.58	297.31	0.19	-52.39
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=N1	REAL250004820831	0	32	-1.0	-47.86	301.45	-0.01	-47.87
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820832	0	40	-1.0	-45.36	319.97	1.95	-43.41
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)N=N1	REAL250004820833	0	30	-1.0	-57.45	281.14	-1.96	-59.41
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820834	0	33	-1.0	-43.73	303.43	0.46	-43.27
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004820835	0	40	-1.0	-46.49	328.10	2.14	-44.35
C[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=NN1C)N1C=NN=N1	REAL250004820836	0	29	-1.0	-36.71	271.43	-1.87	-38.58
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820837	0	31	-1.0	-45.97	284.71	-3.18	-49.15
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)N=C1F	REAL250004820838	0	30	-1.0	-49.52	285.38	-0.44	-49.96
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004820839	0	33	-1.0	-45.36	287.17	-0.67	-46.03
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004820840	0	37	-1.0	-44.73	318.23	1.98	-42.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004820841	0	38	-1.0	-47.93	316.55	2.39	-45.54
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820842	0	35	-1.0	-49.33	299.40	-0.39	-49.72
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004820843	0	35	-1.0	-44.78	288.66	1.56	-43.22
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004820844	0	38	-1.0	-45.86	301.59	2.01	-43.85
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004820845	0	38	-1.0	-43.38	311.10	2.17	-41.21
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004820846	0	33	-1.0	-47.07	285.66	-0.59	-47.66
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004820847	0	38	-1.0	-48.33	314.43	2.07	-46.26
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004820848	0	31	-1.0	-47.34	289.92	0.23	-47.11
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004820849	0	32	-1.0	-49.27	298.56	1.21	-48.06
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004820850	0	34	-1.0	-44.69	294.56	1.19	-43.50
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004820851	0	28	-1.0	-44.84	259.88	-0.20	-45.04
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004820852	0	36	-1.0	-47.14	299.38	2.15	-44.99
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820853	0	38	-1.0	-45.65	313.25	2.05	-43.60
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004820854	0	31	-1.0	-66.29	287.64	0.40	-65.89
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004820855	0	32	-1.0	-46.62	295.09	1.98	-44.64
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004820856	0	38	-1.0	-44.96	304.69	2.16	-42.80
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820857	0	30	-1.0	-45.61	281.92	-0.52	-46.13
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820858	0	32	-1.0	-47.69	285.80	0.14	-47.55
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004820859	0	38	-1.0	-43.82	312.73	2.38	-41.44
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820860	0	27	-1.0	-42.33	270.52	-0.99	-43.32
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004820861	0	28	-1.0	-45.55	263.62	0.09	-45.46
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004820862	0	36	-1.0	-48.83	312.70	0.28	-48.55
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004820863	0	30	-1.0	-40.78	270.53	-0.21	-40.99
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820864	0	31	-1.0	-45.19	296.97	1.27	-43.92
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004820865	0	30	-1.0	-48.11	271.17	-0.24	-48.35
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004820866	0	31	-1.0	-42.65	279.69	0.65	-42.00
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004820867	0	28	-1.0	-45.56	282.72	-0.65	-46.21
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820868	0	34	-1.0	-44.68	302.52	1.27	-43.41
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004820869	0	26	-1.0	-41.50	256.62	-0.29	-41.79
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820870	0	34	-1.0	-46.11	303.13	-1.22	-47.33
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004820871	0	29	-1.0	-46.88	275.69	-0.32	-47.20
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004820872	0	26	-1.0	-54.04	253.98	-0.48	-54.52
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820873	0	31	-1.0	-44.20	281.02	0.49	-43.71
CCC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C(C)C	REAL250004820874	0	36	-1.0	-44.32	295.77	1.63	-42.69
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004820875	0	30	-1.0	-47.06	281.59	-1.76	-48.82
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004820876	0	29	-1.0	-47.96	286.57	-0.62	-48.58
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=NN1C)C(C)C	REAL250004820877	0	34	-1.0	-46.31	292.66	1.05	-45.26
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004820878	0	30	-1.0	-42.86	281.53	-0.32	-43.18
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004820879	0	33	-1.0	-46.27	289.00	-0.59	-46.86
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=C(C)O1	REAL250004820880	0	34	-1.0	-47.75	306.91	1.19	-46.56
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C(C)O1	REAL250004820881	0	34	-1.0	-46.67	305.90	1.23	-45.44
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820882	0	32	-1.0	-41.13	286.03	-1.43	-42.56
CC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)=C1CC1	REAL250004820883	0	29	-1.0	-48.25	269.99	0.82	-47.43
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)OC=N1	REAL250004820884	0	30	-1.0	-45.56	279.35	-3.16	-48.72
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)N=CS1	REAL250004820885	0	27	-1.0	-50.20	266.76	-1.50	-51.70
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004820886	0	37	-1.0	-46.09	307.47	1.19	-44.90
CSC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C(C)C	REAL250004820887	0	34	-1.0	-46.11	298.32	0.68	-45.43
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004820888	0	28	-1.0	-46.43	258.48	-0.10	-46.53
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=CC(C)=N1	REAL250004820889	0	33	-1.0	-46.10	301.11	0.34	-45.76
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004820890	0	34	-1.0	-45.86	285.86	0.76	-45.10
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820891	0	32	-1.0	-52.68	289.90	0.11	-52.57
C#CC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCCC1	REAL250004820892	0	33	-1.0	-47.33	293.28	1.31	-46.02
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004820893	0	32	-1.0	-42.75	286.90	0.39	-42.36
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004820894	0	31	-1.0	-41.33	287.77	-0.93	-42.26
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004820895	0	38	-1.0	-47.96	307.69	1.85	-46.11
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004820896	0	36	-1.0	-45.32	295.03	-0.51	-45.83
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820897	0	37	-1.0	-46.27	313.29	0.12	-46.15
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820898	0	31	-1.0	-46.53	285.37	-0.99	-47.52
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCO1	REAL250004820899	0	30	-1.0	-46.76	271.16	-0.89	-47.65
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820900	0	34	-1.0	-54.36	309.44	0.16	-54.20
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820901	0	30	-1.0	-38.72	278.77	0.20	-38.52
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820902	0	32	-1.0	-48.09	287.80	1.71	-46.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004820903	0	28	-1.0	-45.56	262.78	-4.67	-50.23
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820904	0	32	-1.0	-44.59	288.00	-3.02	-47.61
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004820905	0	33	-1.0	-43.69	302.72	1.46	-42.23
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004820906	0	36	-1.0	-44.70	307.09	-0.40	-45.10
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004820907	0	40	-1.0	-45.20	325.29	2.02	-43.18
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004820908	0	26	-1.0	-46.50	255.42	-2.34	-48.84
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004820909	0	38	-1.0	-45.60	312.62	2.12	-43.48
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820910	0	34	-1.0	-44.55	298.13	1.25	-43.30
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820911	0	31	-1.0	-50.65	285.41	-0.35	-51.00
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820912	0	33	-1.0	-46.72	303.60	0.24	-46.48
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004820913	0	33	-1.0	-48.76	289.84	0.00	-48.76
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820914	0	39	-1.0	-44.84	317.14	1.81	-43.03
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004820915	0	29	-1.0	-44.48	281.12	0.90	-43.58
COCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)OC=C1	REAL250004820916	0	32	-1.0	-46.74	297.44	-1.40	-48.14
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820917	0	31	-1.0	-46.55	287.27	-1.63	-48.18
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004820918	0	29	-1.0	-46.59	270.66	0.68	-45.91
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004820919	0	30	-1.0	-45.36	276.57	-4.13	-49.49
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820920	0	34	-1.0	-47.54	309.22	-0.51	-48.05
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004820921	0	28	-1.0	-46.53	273.10	-1.51	-48.04
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004820922	0	31	-1.0	-44.39	283.56	0.52	-43.87
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004820923	0	31	-1.0	-42.53	285.02	0.86	-41.67
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004820924	0	27	-1.0	-43.35	257.57	-4.92	-48.27
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004820925	0	27	-1.0	-43.07	256.51	-4.86	-47.93
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1CC1	REAL250004820926	0	37	-1.0	-45.09	313.63	2.00	-43.09
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820927	0	32	-1.0	-47.86	286.45	1.40	-46.46
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004820928	0	33	-1.0	-49.49	295.76	-3.29	-52.78
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004820929	0	32	-1.0	-43.12	292.40	-0.75	-43.87
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820930	0	32	-1.0	-45.04	295.57	-2.37	-47.41
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004820931	0	30	-1.0	-46.03	287.44	0.29	-45.74
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004820932	0	30	-1.0	-43.87	283.15	-3.33	-47.20
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004820933	0	36	-1.0	-44.86	308.56	-0.15	-45.01
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004820934	0	31	-1.0	-45.74	277.13	0.38	-45.36
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004820935	0	37	-1.0	-46.30	308.10	1.52	-44.78
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C(C)=CO1	REAL250004820936	0	34	-1.0	-49.71	310.55	0.97	-48.74
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004820937	0	38	-1.0	-49.14	308.52	1.97	-47.17
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820938	0	31	-1.0	-47.05	288.17	0.39	-46.66
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004820939	0	33	-1.0	-47.43	290.14	-1.54	-48.97
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004820940	0	37	-1.0	-46.02	309.24	1.52	-44.50
CC(CC(=O)[N-]S(=O)(=O)C1=CC=NN1C)C(F)F	REAL250004820941	0	30	-1.0	-43.73	274.73	0.10	-43.63
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C(C)C=N1	REAL250004820942	0	33	-1.0	-43.74	295.75	0.38	-43.36
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=NC(C)=N1	REAL250004820943	0	32	-1.0	-46.78	297.13	-0.66	-47.44
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=NS1	REAL250004820944	0	27	-1.0	-40.88	264.89	-0.67	-41.55
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004820945	0	30	-1.0	-47.20	287.31	-1.38	-48.58
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820946	0	31	-1.0	-47.09	292.53	-0.84	-47.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004820947	0	29	-1.0	-61.64	287.33	-0.86	-62.50
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004820948	0	36	-1.0	-45.52	306.32	-0.20	-45.72
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820949	0	30	-1.0	-57.94	282.88	0.02	-57.92
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004820950	0	29	-1.0	-43.42	282.89	-0.37	-43.79
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820951	0	33	-1.0	-43.57	290.01	0.56	-43.01
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820952	0	28	-1.0	-42.86	276.43	0.36	-42.50
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820953	0	37	-1.0	-44.33	309.28	1.76	-42.57
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004820954	0	37	-1.0	-43.58	316.37	2.12	-41.46
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004820955	0	37	0.0	-41.96	299.97	1.04	-40.92
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004820955	1	37	0.0	-51.18	306.27	0.82	-50.36
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820956	0	34	-1.0	-41.94	303.81	1.56	-40.38
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820957	0	37	-1.0	-43.13	307.45	1.49	-41.64
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=NN1C)OC	REAL250004820958	0	34	-1.0	-46.07	293.80	-0.22	-46.29
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1CCC1	REAL250004820959	0	40	-1.0	-43.99	325.04	2.37	-41.62
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004820960	0	38	-1.0	-45.42	304.69	1.81	-43.61
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004820961	0	33	-1.0	-39.86	293.04	-0.15	-40.01
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820962	0	34	-1.0	-45.60	297.50	1.26	-44.34
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)OC=N1	REAL250004820963	0	33	-1.0	-45.90	300.86	-2.39	-48.29
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004820964	0	33	-1.0	-51.47	296.26	0.26	-51.21
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004820965	0	33	-1.0	-44.49	291.30	-1.10	-45.59
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004820966	0	36	-1.0	-48.49	297.35	-0.39	-48.88
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004820967	0	30	-1.0	-48.49	269.24	-1.56	-50.05
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004820968	0	32	-1.0	-44.08	279.08	0.92	-43.16
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004820969	0	30	-1.0	-44.45	275.79	-0.36	-44.81
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCCC1	REAL250004820970	0	36	-1.0	-46.72	310.81	2.48	-44.24
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004820971	0	31	-1.0	-39.53	286.56	1.75	-37.78
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820972	0	31	-1.0	-46.34	290.31	1.20	-45.14
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004820973	0	37	-1.0	-45.84	313.21	1.71	-44.13
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=NNC1=O	REAL250004820974	0	30	-1.0	-40.81	283.28	-3.07	-43.88
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004820975	0	29	-1.0	-44.49	274.74	-0.51	-45.00
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004820976	0	31	-1.0	-39.24	282.57	-0.10	-39.34
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004820977	0	32	-1.0	-46.62	295.09	1.98	-44.64
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004820978	0	33	-1.0	-47.59	291.05	-1.04	-48.63
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004820979	0	36	-1.0	-47.84	307.98	0.55	-47.29
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004820980	0	31	-1.0	-46.21	278.09	0.43	-45.78
CCSCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820981	0	28	-1.0	-45.67	269.62	-0.17	-45.84
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004820982	0	30	-1.0	-60.43	279.92	-0.25	-60.68
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004820983	0	40	-1.0	-45.48	333.02	2.37	-43.11
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004820984	0	32	-1.0	-49.40	282.43	-0.11	-49.51
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C2	REAL250004820985	0	36	-1.0	-43.07	307.37	-0.12	-43.19
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004820986	0	34	-1.0	-43.60	292.18	-0.66	-44.26
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004820987	0	30	-1.0	-49.02	290.03	2.07	-46.95
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004820988	0	36	-1.0	-43.88	296.90	-0.56	-44.44
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004820989	0	33	-1.0	-48.67	285.47	-1.01	-49.68
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004820990	0	36	-1.0	-43.95	305.81	-0.43	-44.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004820991	0	32	-1.0	-44.10	290.59	1.23	-42.87
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004820992	0	32	-1.0	-43.12	290.99	0.70	-42.42
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004820994	0	35	-1.0	-44.23	297.00	1.68	-42.55
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004820995	0	35	-1.0	-45.33	299.70	1.55	-43.78
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=CC=NN1C)C(C)C	REAL250004820996	0	39	-1.0	-44.87	313.30	1.50	-43.37
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)SC=C1	REAL250004820997	0	31	-1.0	-45.53	294.50	1.18	-44.35
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004820998	0	32	-1.0	-44.89	279.38	1.21	-43.68
CCC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)N1C=NC=N1	REAL250004820999	0	33	-1.0	-40.33	293.55	1.67	-38.66
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCOC1	REAL250004821000	0	34	-1.0	-43.89	300.84	-0.14	-44.03
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004821001	0	33	-1.0	-47.11	295.31	-0.64	-47.75
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004821002	0	32	-1.0	-46.80	294.95	1.31	-45.49
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004821003	0	32	-1.0	-45.35	281.14	1.02	-44.33
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004821004	0	33	-1.0	-45.70	296.18	0.97	-44.73
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1C	REAL250004821005	0	33	-1.0	-50.59	300.50	-1.52	-52.11
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004821006	0	28	-1.0	-44.90	264.03	-1.86	-46.76
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004821007	0	29	-1.0	-47.45	275.96	-2.09	-49.54
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004821008	0	30	-1.0	-46.99	279.49	-2.20	-49.19
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004821009	0	29	-1.0	-48.04	270.70	0.56	-47.48
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004821010	0	26	-1.0	-48.05	260.63	-1.73	-49.78
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)N=N1	REAL250004821011	0	29	-1.0	-47.46	277.41	-2.47	-49.93
CCN1N=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=C1C	REAL250004821012	0	34	-1.0	-55.18	307.77	-0.11	-55.29
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004821013	0	35	-1.0	-45.39	298.63	1.89	-43.50
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004821014	0	35	-1.0	-48.23	309.30	2.46	-45.77
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004821015	0	30	-1.0	-45.59	269.83	-1.31	-46.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004821016	0	38	-1.0	-45.77	321.88	2.42	-43.35
CN1C=C(OCC(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=N1	REAL250004821017	0	32	-1.0	-47.81	298.87	-0.84	-48.65
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC1	REAL250004821018	0	32	-1.0	-46.51	280.23	1.07	-45.44
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004821019	0	33	-1.0	-43.99	285.04	-1.10	-45.09
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004821020	0	40	-1.0	-47.64	325.29	2.02	-45.62
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=NN3C)C[C@H]12	REAL250004821021	0	32	-1.0	-46.71	283.76	1.07	-45.64
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004821022	0	31	-1.0	-45.91	290.08	0.26	-45.65
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004821023	0	26	-1.0	-44.41	253.72	-1.07	-45.48
CC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1CCOC1	REAL250004821024	0	35	-1.0	-44.73	298.42	-0.85	-45.58
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004821025	0	32	-1.0	-45.92	274.10	0.94	-44.98
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004821026	0	30	-1.0	-51.33	280.11	-0.34	-51.67
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004821027	0	35	-1.0	-48.71	294.58	-0.03	-48.74
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=NN1C	REAL250004821028	0	31	-1.0	-55.03	285.96	-0.98	-56.01
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C2	REAL250004821029	0	36	-1.0	-44.35	314.27	2.16	-42.19
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004821030	0	38	-1.0	-46.28	308.54	2.08	-44.20
CCCOCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004821031	0	37	-1.0	-45.90	323.62	0.11	-45.79
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=NN3C)C[C@@H]12	REAL250004821032	0	33	-1.0	-51.93	298.91	-0.61	-52.54
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004821033	0	32	-1.0	-50.42	292.87	0.92	-49.50
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004821034	0	35	-1.0	-49.28	296.26	0.29	-48.99
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004821035	0	32	-1.0	-41.63	285.37	0.51	-41.12
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004821036	0	35	-1.0	-45.50	305.37	1.96	-43.54
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004821037	0	34	-1.0	-46.27	307.35	-0.42	-46.69
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004821038	0	39	-1.0	-45.41	320.64	1.72	-43.69
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004821039	0	38	-1.0	-46.37	323.57	2.32	-44.05
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004821040	0	38	-1.0	-46.94	312.85	1.98	-44.96
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004821041	0	25	-1.0	-43.70	247.15	-0.52	-44.22
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004821042	0	25	-1.0	-43.67	247.15	-0.51	-44.18
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004821043	0	36	-1.0	-45.95	307.74	-0.30	-46.25
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=NN3C)C[C@@H]12	REAL250004821044	0	32	-1.0	-46.88	284.04	1.16	-45.72
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004821045	0	28	-1.0	-49.82	262.45	-0.19	-50.01
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004821046	0	31	-1.0	-44.11	275.92	0.56	-43.55
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004821047	0	32	-1.0	-40.95	281.81	-1.39	-42.34
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004821048	0	36	-1.0	-48.08	307.90	0.85	-47.23
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004821049	0	30	-1.0	-43.58	269.39	-1.70	-45.28
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004821050	0	30	-1.0	-48.32	283.42	-2.82	-51.14
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)[C@H]1C	REAL250004821051	0	31	-1.0	-45.83	275.51	0.65	-45.18
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004821052	0	31	-1.0	-44.03	289.13	0.82	-43.21
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004821053	0	32	-1.0	-46.17	276.39	-1.54	-47.71
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004821054	0	36	-1.0	-44.48	301.61	0.62	-43.86
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004821055	0	33	-1.0	-43.95	302.75	-1.14	-45.09
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004821056	0	36	-1.0	-49.06	309.55	1.08	-47.98
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004821057	0	40	-1.0	-44.24	318.32	2.09	-42.15
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004821058	0	32	-1.0	-49.97	290.45	2.26	-47.71
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004821059	0	28	-1.0	-50.17	258.80	0.21	-49.96
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004821060	0	28	-1.0	-38.23	272.96	-0.93	-39.16
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004821061	0	36	-1.0	-44.36	303.71	-0.39	-44.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004821062	0	34	-1.0	-46.69	301.11	0.57	-46.12
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004821063	0	33	-1.0	-45.74	291.64	0.24	-45.50
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004821064	0	38	-1.0	-47.26	320.11	2.45	-44.81
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004821065	0	35	-1.0	-44.92	295.42	1.41	-43.51
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004821066	0	35	-1.0	-47.06	297.79	1.76	-45.30
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004821067	0	33	-1.0	-44.37	290.60	0.59	-43.78
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=NO1	REAL250004821068	0	33	-1.0	-49.91	300.23	0.26	-49.65
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004821069	0	27	-1.0	-50.30	260.12	0.36	-49.94
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004821070	0	35	-1.0	-48.56	304.38	-3.00	-51.56
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=CS1	REAL250004821071	0	31	-1.0	-46.46	292.33	1.28	-45.18
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004821072	0	37	0.0	-55.02	310.38	0.96	-54.06
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004821073	0	33	-1.0	-45.57	288.94	0.33	-45.24
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004821074	0	33	-1.0	-41.35	298.26	1.18	-40.17
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004821075	0	27	-1.0	-48.85	265.46	-0.62	-49.47
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004821076	0	27	-1.0	-48.28	259.89	0.38	-47.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004821077	0	26	-1.0	-43.25	248.57	-5.10	-48.35
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004821078	0	33	-1.0	-45.63	293.09	-2.44	-48.07
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004821079	0	25	-1.0	-44.09	262.53	-0.59	-44.68
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004821080	0	33	-1.0	-46.36	281.68	1.48	-44.88
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004821081	0	32	-1.0	-46.96	288.50	1.14	-45.82
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=CN1C	REAL250004821082	0	32	-1.0	-55.78	291.09	0.89	-54.89
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004821083	0	27	-1.0	-46.14	261.86	-3.76	-49.90
CCCCCCOCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821084	0	42	-1.0	-51.44	345.35	4.07	-47.37
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)S1	REAL250004821085	0	31	-1.0	-51.03	291.58	-1.08	-52.11
CCC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(C)CC)C=C1	REAL250004821086	0	42	-1.0	-49.27	349.31	5.94	-43.33
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004821087	0	27	-1.0	-47.90	261.89	1.61	-46.29
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004821088	0	34	-1.0	-55.51	298.65	2.05	-53.46
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004821089	0	33	-1.0	-48.21	296.40	3.43	-44.78
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004821090	0	30	-1.0	-47.50	275.33	3.23	-44.27
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(F)=C1	REAL250004821091	0	34	-1.0	-52.72	298.26	2.50	-50.22
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004821092	0	33	-1.0	-54.00	293.69	3.37	-50.63
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004821093	0	34	-1.0	-53.53	299.50	3.21	-50.32
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004821094	0	36	-1.0	-61.36	311.84	-0.81	-62.17
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004821095	0	31	-1.0	-52.54	283.48	3.49	-49.05
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004821096	0	33	-1.0	-48.75	291.21	3.75	-45.00
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004821097	0	39	-1.0	-49.80	304.86	3.94	-45.86
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004821098	0	33	-1.0	-50.51	298.70	4.11	-46.40
CCC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C(C)CC)=C1	REAL250004821099	0	40	-1.0	-53.38	336.83	4.93	-48.45
CCC(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1	REAL250004821100	0	37	-1.0	-53.02	315.34	4.17	-48.85
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004821101	0	30	-1.0	-46.06	275.24	3.24	-42.82
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC	REAL250004821102	0	37	-1.0	-54.24	313.11	3.04	-51.20
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(OC)C=C1	REAL250004821103	0	40	-1.0	-49.41	335.92	3.80	-45.61
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004821104	0	37	-1.0	-63.59	316.77	4.71	-58.88
CCC(C)S(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004821105	0	32	-1.0	-56.43	288.68	1.05	-55.38
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004821106	0	33	-1.0	-53.15	293.80	3.52	-49.63
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(C)CC)C=C1	REAL250004821107	0	40	-1.0	-52.41	337.82	5.65	-46.76
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004821108	0	36	-1.0	-50.57	306.43	4.37	-46.20
CCC(C)S(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(C)=C1	REAL250004821109	0	40	-1.0	-54.41	332.97	4.74	-49.67
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004821110	0	33	-1.0	-50.78	289.33	3.82	-46.96
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(OC)=C1	REAL250004821111	0	37	-1.0	-54.25	312.17	3.15	-51.10
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1F	REAL250004821112	0	30	-1.0	-53.73	283.92	3.68	-50.05
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=C1	REAL250004821113	0	42	-1.0	-53.83	348.52	6.11	-47.72
CCC(C)S(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004821114	0	35	-1.0	-55.08	309.92	1.44	-53.64
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004821115	0	33	-1.0	-48.40	289.52	-0.17	-48.57
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CN1C	REAL250004821116	0	36	-1.0	-51.16	310.55	3.45	-47.71
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004821117	0	37	-1.0	-51.82	290.81	3.53	-48.29
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004821118	0	30	-1.0	-53.74	274.95	3.57	-50.17
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004821119	0	30	-1.0	-48.66	269.04	3.18	-45.48
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004821120	0	30	-1.0	-48.93	279.36	3.63	-45.30
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004821121	0	30	-1.0	-48.67	275.03	2.80	-45.87
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004821122	0	35	-1.0	-58.55	304.52	3.36	-55.19
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004821123	0	42	-1.0	-53.84	338.75	5.43	-48.41
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004821124	0	32	-1.0	-44.78	290.82	3.78	-41.00
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004821125	0	30	-1.0	-51.73	270.50	2.66	-49.07
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004821126	0	30	-1.0	-53.51	275.63	2.83	-50.68
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004821127	0	30	-1.0	-52.20	279.37	3.62	-48.58
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004821128	0	31	-1.0	-53.19	277.59	2.39	-50.80
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004821129	0	34	-1.0	-52.70	292.05	2.43	-50.27
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004821130	0	30	-1.0	-58.62	266.97	3.16	-55.46
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004821131	0	37	-1.0	-61.27	318.91	2.02	-59.25
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004821132	0	36	-1.0	-49.52	306.41	4.50	-45.02
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004821133	0	37	-1.0	-54.85	316.71	3.74	-51.11
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004821134	0	39	-1.0	-53.87	322.80	5.03	-48.84
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004821135	0	36	-1.0	-46.95	312.83	4.57	-42.38
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1F	REAL250004821136	0	34	-1.0	-56.50	296.37	2.46	-54.04
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004821137	0	33	-1.0	-54.40	300.61	4.44	-49.96
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CC(C)=CC2=N1	REAL250004821138	0	36	-1.0	-61.79	312.42	4.08	-57.71
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(COC)=C1	REAL250004821139	0	37	-1.0	-56.42	317.70	2.83	-53.59
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2S1	REAL250004821140	0	35	-1.0	-51.90	307.97	4.54	-47.36
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004821141	0	31	-1.0	-51.02	286.01	1.91	-49.11
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004821142	0	31	-1.0	-52.01	283.78	3.49	-48.52
CCC(C)S(=O)(=O)[N-]C(=O)C1C(C=C(C)C)C1(C)C	REAL250004821143	0	43	-1.0	-51.35	346.49	5.16	-46.19
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(OC)=C1	REAL250004821144	0	40	-1.0	-50.99	335.93	3.80	-47.19
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004821145	0	39	-1.0	-49.73	327.82	5.17	-44.56
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004821146	0	34	-1.0	-56.94	292.12	2.41	-54.53
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1	REAL250004821147	0	37	-1.0	-50.24	314.52	3.00	-47.24
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004821148	0	33	-1.0	-52.20	288.44	1.78	-50.42
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004821149	0	31	-1.0	-48.02	283.45	3.52	-44.50
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004821150	0	33	-1.0	-52.93	278.47	3.72	-49.21
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004821151	0	36	-1.0	-53.68	300.07	4.40	-49.28
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004821152	0	36	-1.0	-55.57	305.22	4.42	-51.15
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1	REAL250004821153	0	33	-1.0	-46.93	301.75	4.22	-42.71
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004821154	0	39	-1.0	-48.80	311.40	4.11	-44.69
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=C1	REAL250004821155	0	37	-1.0	-52.75	313.90	3.36	-49.39
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004821156	0	30	-1.0	-52.80	269.05	3.18	-49.62
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004821157	0	33	-1.0	-47.17	291.43	3.76	-43.41
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004821158	0	30	-1.0	-51.73	273.36	3.23	-48.50
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1OC	REAL250004821159	0	40	-1.0	-53.69	334.74	3.86	-49.83
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(C)=C1	REAL250004821160	0	39	-1.0	-51.28	323.22	4.89	-46.39
CCC(C)S(=O)(=O)[N-]C(=O)COC1=C(C)C=CC=C1C	REAL250004821161	0	40	-1.0	-54.24	335.46	4.94	-49.30
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004821162	0	33	-1.0	-56.70	296.85	4.35	-52.35
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C#N	REAL250004821163	0	35	-1.0	-59.74	313.77	4.43	-55.31
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C)C=C1C	REAL250004821164	0	42	-1.0	-49.67	343.17	5.64	-44.03
CCC(C)S(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1C	REAL250004821165	0	39	-1.0	-54.11	326.91	2.49	-51.62
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004821166	0	33	-1.0	-52.91	282.36	1.24	-51.67
CCC(C)S(=O)(=O)[N-]C(=O)CCN1N=C(C)C=C1C	REAL250004821167	0	39	-1.0	-49.62	329.96	2.76	-46.86
CCC(C)S(=O)(=O)[N-]C(=O)C(C)NC(=O)C(C)(C)C	REAL250004821168	0	42	-1.0	-46.96	342.75	1.26	-45.70
CCC(C)S(=O)(=O)[N-]C(=O)CCNC(=O)C(C)(C)C	REAL250004821169	0	42	-1.0	-55.35	344.32	1.07	-54.28
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C(C)CC)=C1	REAL250004821170	0	36	-1.0	-47.73	308.65	1.52	-46.21
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004821171	0	32	-1.0	-57.32	279.86	1.81	-55.51
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004821172	0	32	-1.0	-66.65	286.13	1.94	-64.71
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=C1	REAL250004821173	0	36	-1.0	-54.12	305.52	4.55	-49.57
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(OC)=C1	REAL250004821174	0	38	-1.0	-53.81	324.42	3.51	-50.30
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004821175	0	36	-1.0	-53.07	299.85	4.40	-48.67
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004821176	0	33	-1.0	-53.13	290.22	3.72	-49.41
CCC(C)S(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C	REAL250004821177	0	37	-1.0	-53.37	314.01	4.20	-49.17
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004821178	0	33	-1.0	-55.37	284.05	3.78	-51.59
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004821179	0	36	-1.0	-55.91	301.01	4.32	-51.59
CCC(C)S(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004821180	0	33	-1.0	-48.09	298.44	2.38	-45.71
CCC(C)S(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1	REAL250004821181	0	37	-1.0	-54.02	311.80	4.05	-49.97
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=C1	REAL250004821182	0	37	-1.0	-52.12	314.30	2.98	-49.14
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004821183	0	42	-1.0	-48.87	326.98	4.66	-44.21
CCC(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004821184	0	36	-1.0	-49.83	317.92	4.36	-45.47
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C(C)CC)S1	REAL250004821185	0	36	-1.0	-53.76	315.23	4.16	-49.60
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004821186	0	36	-1.0	-53.24	308.41	3.61	-49.63
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)C(C)CC)=C1	REAL250004821187	0	36	-1.0	-54.08	314.25	4.10	-49.98
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004821188	0	32	-1.0	-51.34	287.74	1.47	-49.87
CCC(C)S(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004821189	0	36	-1.0	-59.62	311.76	1.15	-58.47
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)S1	REAL250004821190	0	32	-1.0	-50.48	299.36	2.70	-47.78
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004821191	0	30	-1.0	-52.10	283.69	3.68	-48.42
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCN(C(N)=O)C1	REAL250004821192	0	39	-1.0	-56.05	314.87	-0.51	-56.56
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004821193	0	33	-1.0	-53.19	285.28	2.60	-50.59
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004821194	0	37	-1.0	-53.11	312.48	4.74	-48.37
CCC(C)S(=O)(=O)[N-]C(=O)COC1=CC=CC(C)=C1	REAL250004821195	0	37	-1.0	-53.49	315.34	4.16	-49.33
CCC(C)S(=O)(=O)[N-]C(=O)COC1=CC(C)=CC(C)=C1	REAL250004821196	0	40	-1.0	-53.81	336.75	4.82	-48.99
CCC(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(C)C(C)=C1	REAL250004821197	0	40	-1.0	-53.90	332.34	4.70	-49.20
CCC(C)S(=O)(=O)[N-]C(=O)CCOC1=CC=C(C)C=C1	REAL250004821198	0	40	-1.0	-48.30	336.07	3.99	-44.31
CCC1=CC=C(OCC(=O)[N-]S(=O)(=O)C(C)CC)C=C1	REAL250004821199	0	40	-1.0	-52.73	336.82	4.93	-47.80
CCC(C)S(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C#N	REAL250004821200	0	35	-1.0	-60.65	314.16	3.89	-56.76
CCC(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004821201	0	34	-1.0	-49.65	300.35	3.55	-46.10
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004821202	0	27	-1.0	-47.53	270.84	2.66	-44.87
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004821203	0	37	-1.0	-52.81	316.35	4.87	-47.94
CCC(C)S(=O)(=O)[N-]C(=O)C1CCN(C(C)=O)CC1	REAL250004821204	0	40	-1.0	-55.41	322.51	2.10	-53.31
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C(=N1)C=CC=C2C	REAL250004821205	0	36	-1.0	-62.58	311.73	3.92	-58.66
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004821206	0	36	-1.0	-50.39	301.55	4.17	-46.22
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004821207	0	36	-1.0	-70.45	311.66	-0.79	-71.24
CCC(C)S(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004821208	0	33	-1.0	-59.40	288.97	2.31	-57.09
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004821209	0	37	-1.0	-55.83	307.97	5.01	-50.82
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=C(C)ON=C1C	REAL250004821210	0	38	-1.0	-47.41	323.55	3.26	-44.15
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(COC)C=C1	REAL250004821211	0	37	-1.0	-54.29	317.70	2.84	-51.45
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004821212	0	34	-1.0	-55.45	297.13	-0.10	-55.55
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2CCCC2=C1	REAL250004821213	0	40	-1.0	-51.67	330.31	5.59	-46.08
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004821214	0	36	-1.0	-52.37	311.98	4.54	-47.83
CCC(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1C	REAL250004821215	0	40	-1.0	-53.18	335.42	4.87	-48.31
CCC(C)S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004821216	0	28	-1.0	-51.65	268.66	1.77	-49.88
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004821217	0	40	-1.0	-51.80	319.03	5.91	-45.89
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)C)C=C1	REAL250004821218	0	40	-1.0	-52.78	331.80	3.99	-48.79
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004821219	0	33	-1.0	-54.54	292.12	3.40	-51.14
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004821220	0	40	-1.0	-55.69	325.35	5.60	-50.09
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004821221	0	39	-1.0	-48.75	319.63	4.90	-43.85
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004821222	0	34	-1.0	-54.41	299.49	4.05	-50.36
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC=C2O1	REAL250004821223	0	36	-1.0	-55.18	309.87	4.04	-51.14
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)C=C1	REAL250004821224	0	36	-1.0	-49.80	317.39	3.78	-46.02
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)CC)C=C1	REAL250004821225	0	40	-1.0	-50.00	336.38	3.92	-46.08
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004821226	0	37	-1.0	-52.77	316.35	4.88	-47.89
CCC(C)S(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004821227	0	31	-1.0	-45.06	274.28	-2.20	-47.26
CCC(C)S(=O)(=O)[N-]C(=O)CN1CCCS1(=O)=O	REAL250004821228	0	35	-1.0	-62.04	307.39	-1.49	-63.53
CCSCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821229	0	33	-1.0	-46.64	290.98	2.82	-43.82
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CN2C=CC=CC2=N1	REAL250004821230	0	36	-1.0	-64.97	311.13	4.30	-60.67
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)CC)O1	REAL250004821231	0	33	-1.0	-53.81	288.24	2.60	-51.21
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004821232	0	34	-1.0	-65.20	297.15	-0.11	-65.31
CCC(C)S(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004821233	0	37	-1.0	-49.91	303.71	1.25	-48.66
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=C1	REAL250004821234	0	38	-1.0	-52.21	326.81	3.94	-48.27
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821235	0	38	-1.0	-60.86	324.50	5.00	-55.86
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004821236	0	33	-1.0	-47.40	287.23	1.88	-45.52
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1COC	REAL250004821237	0	37	-1.0	-52.30	310.29	2.96	-49.34
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=NN1C	REAL250004821238	0	36	-1.0	-53.50	304.70	1.97	-51.53
CCCC1=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=NN1C	REAL250004821239	0	39	-1.0	-53.95	326.20	2.75	-51.20
CCC1=NNC(C(=O)[N-]S(=O)(=O)C(C)CC)=C1	REAL250004821240	0	33	-1.0	-48.06	287.16	0.74	-47.32
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004821241	0	37	-1.0	-50.76	302.70	1.80	-48.96
CCC(C)S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004821242	0	32	-1.0	-51.08	270.13	-0.01	-51.09
CCC(C)S(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004821243	0	32	-1.0	-50.55	295.41	1.86	-48.69
CCC(C)S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004821244	0	32	-1.0	-46.80	278.90	2.38	-44.42
CCC(C)S(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004821245	0	40	-1.0	-52.24	321.25	3.59	-48.65
CCC(C)S(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004821246	0	33	-1.0	-44.89	299.88	1.20	-43.69
CCOCCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821247	0	36	-1.0	-50.45	301.81	1.50	-48.95
CCC(C)S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004821248	0	36	-1.0	-47.07	300.58	1.48	-45.59
CCC(C)S(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004821249	0	41	-1.0	-49.84	337.39	1.19	-48.65
CCC(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004821250	0	34	-1.0	-55.07	295.03	0.70	-54.37
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C(C)=O)C=C1	REAL250004821251	0	38	-1.0	-51.70	326.31	4.11	-47.59
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)NC1=O	REAL250004821252	0	33	-1.0	-52.68	290.62	-0.52	-53.20
CCC(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004821253	0	36	-1.0	-57.07	301.29	2.95	-54.12
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004821254	0	30	-1.0	-43.25	279.58	2.34	-40.91
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004821255	0	34	-1.0	-50.00	297.59	1.86	-48.14
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004821256	0	39	-1.0	-48.40	326.04	1.88	-46.52
CCC(C)S(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004821257	0	34	-1.0	-67.73	302.23	3.61	-64.12
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004821258	0	33	-1.0	-54.73	284.04	3.79	-50.94
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004821259	0	36	-1.0	-55.89	308.73	5.38	-50.51
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821260	0	37	-1.0	-60.29	311.60	4.42	-55.87
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004821261	0	36	-1.0	-53.87	295.52	4.27	-49.60
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004821262	0	30	-1.0	-48.25	274.78	2.63	-45.62
CCCCC(CC)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821263	0	41	-1.0	-48.65	319.76	4.71	-43.94
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1OC	REAL250004821264	0	38	-1.0	-57.93	323.30	3.58	-54.35
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004821265	0	34	-1.0	-59.15	304.90	4.27	-54.88
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004821266	0	40	-1.0	-52.16	321.11	5.72	-46.44
CCC(C)S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004821267	0	38	-1.0	-48.14	315.65	3.53	-44.61
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004821268	0	36	-1.0	-58.62	304.10	5.32	-53.30
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)C1=CC=CC=C1	REAL250004821269	0	39	-1.0	-51.01	321.28	4.88	-46.13
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821270	0	37	-1.0	-51.52	318.28	-0.65	-52.17
CCC(C)S(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004821271	0	33	-1.0	-56.07	285.29	-0.97	-57.04
CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=C1	REAL250004821272	0	40	-1.0	-52.29	335.40	4.16	-48.13
CCC(C)S(=O)(=O)[N-]C(=O)CSCCOC	REAL250004821273	0	34	-1.0	-48.50	302.98	1.10	-47.40
CCC(C)S(=O)(=O)[N-]C(=O)COC1=CC=CC(C#N)=C1	REAL250004821274	0	35	-1.0	-53.07	314.78	3.88	-49.19
CCC(C)S(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004821275	0	45	-1.0	-49.01	348.47	5.43	-43.58
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)OC1=CC=CC=C1	REAL250004821276	0	40	-1.0	-54.54	326.69	4.69	-49.85
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004821277	0	31	-1.0	-44.99	268.81	1.70	-43.29
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821278	0	34	-1.0	-44.80	287.60	2.38	-42.42
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C(C)C	REAL250004821279	0	37	-1.0	-46.64	311.80	2.93	-43.71
CCC(C)S(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1	REAL250004821280	0	40	-1.0	-51.30	336.16	4.08	-47.22
CCC(C)S(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004821281	0	33	-1.0	-47.22	283.72	-0.79	-48.01
CCCC(C(=O)[N-]S(=O)(=O)C(C)CC)C1=CC=CC=C1	REAL250004821282	0	42	-1.0	-50.11	336.94	6.16	-43.95
CCC(C)S(=O)(=O)[N-]C(=O)CCCCCNC(C)=O	REAL250004821283	0	42	-1.0	-53.50	350.09	1.38	-52.12
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004821284	0	37	-1.0	-51.69	304.61	5.47	-46.22
C=CCSCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821285	0	31	-1.0	-49.92	282.12	2.59	-47.33
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004821286	0	36	-1.0	-55.93	310.38	3.26	-52.67
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004821287	0	34	-1.0	-55.79	286.87	3.46	-52.33
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004821288	0	33	-1.0	-52.21	295.35	3.64	-48.57
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004821289	0	33	-1.0	-43.67	292.43	4.40	-39.27
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(COC)O1	REAL250004821290	0	34	-1.0	-54.48	300.41	0.88	-53.60
CCC(C)S(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(C)C=C1	REAL250004821291	0	40	-1.0	-53.87	332.98	4.76	-49.11
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1SC	REAL250004821292	0	34	-1.0	-56.29	298.13	4.06	-52.23
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(OC)=C1	REAL250004821293	0	40	-1.0	-50.88	334.38	3.73	-47.15
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1	REAL250004821294	0	37	-1.0	-47.74	327.27	4.90	-42.84
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004821295	0	33	-1.0	-49.75	285.08	3.80	-45.95
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004821296	0	35	-1.0	-53.11	298.31	2.95	-50.16
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004821297	0	34	-1.0	-48.37	295.63	1.50	-46.87
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004821298	0	44	-1.0	-48.83	332.82	4.28	-44.55
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004821299	0	37	-1.0	-59.83	307.03	3.57	-56.26
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004821300	0	33	-1.0	-49.08	287.17	2.61	-46.47
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004821301	0	33	-1.0	-48.49	296.64	3.59	-44.90
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)C)C=C1	REAL250004821302	0	42	-1.0	-54.03	343.76	5.80	-48.23
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(SC)C=C1	REAL250004821303	0	34	-1.0	-52.01	302.69	4.11	-47.90
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004821304	0	32	-1.0	-48.04	283.58	1.86	-46.18
CCC(C)S(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004821305	0	37	-1.0	-53.26	319.27	3.97	-49.29
CCC(C)S(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004821306	0	40	-1.0	-54.21	339.25	4.71	-49.50
CCC(C)S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004821307	0	37	-1.0	-52.38	304.31	2.97	-49.41
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821308	0	36	-1.0	-46.83	304.31	0.03	-46.80
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1C	REAL250004821309	0	33	-1.0	-51.48	304.64	1.67	-49.81
CCC(C)S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004821310	0	33	-1.0	-48.47	287.41	1.68	-46.79
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004821311	0	38	-1.0	-51.12	320.69	3.52	-47.60
CCC(C)S(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O	REAL250004821312	0	34	-1.0	-45.32	299.15	-1.81	-47.13
CCC(C)S(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004821313	0	33	-1.0	-57.89	281.05	0.72	-57.17
CCC(C)S(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004821314	0	40	-1.0	-50.36	337.89	1.40	-48.96
CCC(C)S(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004821315	0	33	-1.0	-50.40	287.58	2.65	-47.75
CCCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)CC)=C1	REAL250004821316	0	40	-1.0	-56.47	335.47	4.14	-52.33
CCCCSCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821317	0	36	-1.0	-49.62	312.30	3.60	-46.02
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004821318	0	30	-1.0	-53.61	273.60	3.24	-50.37
CCC(C)S(=O)(=O)[N-]C(=O)C1C2CC3CC(C2)CC1C3	REAL250004821319	0	44	-1.0	-53.02	321.62	4.78	-48.24
CCC(C)S(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004821320	0	33	-1.0	-54.23	293.77	0.43	-53.80
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C=NOC)C=C1	REAL250004821321	0	37	-1.0	-53.46	326.08	3.22	-50.24
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1OC	REAL250004821322	0	34	-1.0	-56.03	296.36	3.59	-52.44
CCC(C)S(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004821323	0	36	-1.0	-57.74	310.22	2.77	-54.97
CCC(C)S(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004821324	0	38	-1.0	-56.58	321.51	-2.19	-58.77
CCC(C)S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004821325	0	36	-1.0	-50.81	304.18	3.13	-47.68
CCC(C)S(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004821326	0	35	-1.0	-49.72	302.15	2.47	-47.25
CCC(C)S(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004821327	0	39	-1.0	-46.24	322.19	0.43	-45.81
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821328	0	35	-1.0	-48.79	305.01	2.61	-46.18
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004821329	0	38	-1.0	-52.03	313.88	2.21	-49.82
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)ON=C1C	REAL250004821330	0	38	-1.0	-49.28	325.24	3.23	-46.05
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004821331	0	33	-1.0	-57.22	286.84	1.87	-55.35
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004821331	1	33	-1.0	-57.22	286.84	1.87	-55.35
CCC(C)S(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004821332	0	27	-1.0	-45.68	268.53	2.52	-43.16
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CSC)O1	REAL250004821333	0	34	-1.0	-54.20	311.47	3.04	-51.16
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)CC)S1	REAL250004821334	0	33	-1.0	-53.11	297.14	3.62	-49.49
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1OC	REAL250004821335	0	40	-1.0	-54.69	334.51	3.71	-50.98
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C(C)=C1	REAL250004821336	0	40	-1.0	-59.68	328.77	4.45	-55.23
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1OC	REAL250004821337	0	37	-1.0	-60.32	311.36	4.18	-56.14
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004821338	0	36	-1.0	-50.41	306.57	-0.71	-51.12
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004821339	0	32	-1.0	-63.84	286.63	4.56	-59.28
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004821340	0	32	-1.0	-54.03	290.83	3.77	-50.26
CCCCCCCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821341	0	44	-1.0	-48.67	353.77	5.37	-43.30
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004821342	0	34	-1.0	-59.77	289.75	3.50	-56.27
CCCCCCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821343	0	41	-1.0	-48.45	332.27	4.59	-43.86
CCC(C)S(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)C1)C2	REAL250004821344	0	44	-1.0	-54.34	327.19	4.92	-49.42
CCCCCCCCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821345	0	47	-1.0	-48.70	375.27	6.15	-42.55
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004821346	0	39	-1.0	-51.71	317.41	4.58	-47.13
CCC(C)S(=O)(=O)[N-]C(=O)C(OC)C1=CC=CC=C1	REAL250004821347	0	37	-1.0	-54.41	316.93	3.75	-50.66
CCC(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004821348	0	39	-1.0	-50.29	327.69	5.27	-45.02
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)OC)=C1	REAL250004821349	0	36	-1.0	-58.74	317.41	3.77	-54.97
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004821350	0	36	-1.0	-48.12	305.99	1.28	-46.84
CCC(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1	REAL250004821351	0	35	-1.0	-50.18	314.75	3.90	-46.28
CCC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821352	0	40	-1.0	-53.69	335.64	4.95	-48.74
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004821353	0	33	-1.0	-62.34	291.15	3.42	-58.92
CCCSCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821354	0	33	-1.0	-49.82	290.81	2.82	-47.00
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=C1	REAL250004821355	0	33	-1.0	-51.62	290.00	-0.17	-51.79
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004821356	0	29	-1.0	-47.66	274.68	1.76	-45.90
CCC(C)S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004821357	0	32	-1.0	-63.91	286.17	-2.38	-66.29
CCC(C)S(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004821358	0	32	-1.0	-58.75	295.69	2.82	-55.93
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004821359	0	33	-1.0	-59.31	287.78	2.35	-56.96
CCC(C)S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004821360	0	38	-1.0	-51.08	305.14	4.56	-46.52
CCC(C)S(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004821361	0	33	-1.0	-45.49	304.48	2.19	-43.30
CCC(C)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004821362	0	37	-1.0	-50.92	314.97	4.96	-45.96
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004821363	0	33	-1.0	-50.11	282.14	1.80	-48.31
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)CC)=C1	REAL250004821364	0	37	-1.0	-56.80	313.97	3.34	-53.46
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004821365	0	36	-1.0	-51.14	309.23	2.28	-48.86
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004821366	0	26	-1.0	-51.02	262.51	0.59	-50.43
CCC(C)S(=O)(=O)[N-]C(=O)CNC(=O)CC(C)(C)C	REAL250004821367	0	42	-1.0	-45.00	336.95	1.08	-43.92
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OCOC2=C1	REAL250004821368	0	36	-1.0	-50.77	310.86	2.35	-48.42
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CS1	REAL250004821369	0	36	-1.0	-52.78	310.20	3.94	-48.84
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(OC)=C1	REAL250004821370	0	40	-1.0	-50.95	331.21	3.48	-47.47
CCCCSC(C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821371	0	39	-1.0	-50.81	330.76	4.17	-46.64
CCC(C)S(=O)(=O)[N-]C(=O)CCOCC1=CC=CC=C1	REAL250004821372	0	40	-1.0	-48.02	340.22	3.79	-44.23
CCC(C)S(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004821373	0	37	-1.0	-52.24	317.97	5.16	-47.08
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2O1	REAL250004821374	0	36	-1.0	-54.08	313.50	4.07	-50.01
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1C	REAL250004821375	0	37	-1.0	-53.48	312.16	5.02	-48.46
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004821376	0	32	-1.0	-49.42	291.20	1.62	-47.80
CCC(C)S(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004821377	0	39	-1.0	-49.52	329.88	4.12	-45.40
CCOC(CC)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821378	0	36	-1.0	-51.42	300.60	2.49	-48.93
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC#N	REAL250004821379	0	35	-1.0	-64.86	310.96	4.19	-60.67
CCC(C)S(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004821380	0	39	-1.0	-52.57	321.18	3.11	-49.46
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2O1	REAL250004821381	0	36	-1.0	-54.58	312.90	4.23	-50.35
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004821382	0	33	-1.0	-49.64	296.90	3.59	-46.05
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)CC)SC=C1	REAL250004821383	0	33	-1.0	-51.93	290.98	3.38	-48.55
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CS1	REAL250004821384	0	31	-1.0	-61.87	289.65	-1.20	-63.07
CCC(C)S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004821385	0	29	-1.0	-64.29	266.31	-2.19	-66.48
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004821386	0	37	-1.0	-56.61	305.13	4.96	-51.65
CCOC(C(=O)[N-]S(=O)(=O)C(C)CC)C1=CC=CC=C1	REAL250004821387	0	40	-1.0	-54.64	338.98	4.67	-49.97
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)C	REAL250004821388	0	39	-1.0	-54.96	326.42	2.67	-52.29
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004821389	0	33	-1.0	-52.00	294.12	0.62	-51.38
CCC1=NC(CC(=O)[N-]S(=O)(=O)C(C)CC)=CS1	REAL250004821390	0	35	-1.0	-55.72	311.94	2.32	-53.40
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C)=C2)CC1	REAL250004821391	0	40	-1.0	-52.45	327.33	6.18	-46.27
CCC(C)S(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004821392	0	37	-1.0	-52.71	311.02	3.22	-49.49
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004821393	0	42	-1.0	-50.00	321.84	4.41	-45.59
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(COC)=N1	REAL250004821394	0	33	-1.0	-56.81	303.73	-0.33	-57.14
CCC(C)S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004821395	0	40	-1.0	-48.56	324.44	4.97	-43.59
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)CC)S1	REAL250004821396	0	32	-1.0	-51.54	292.22	1.64	-49.90
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004821397	0	33	-1.0	-66.72	286.61	0.93	-65.79
CCC(C)S(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004821398	0	37	-1.0	-48.84	313.94	0.00	-48.84
CCC(C)S(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004821399	0	40	-1.0	-54.21	339.25	4.71	-49.50
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004821400	0	42	-1.0	-47.21	330.19	5.16	-42.05
CCC(C)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=C(F)C=C1	REAL250004821401	0	37	-1.0	-47.97	321.38	5.03	-42.94
CCCCOC(C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821402	0	39	-1.0	-52.17	322.58	3.20	-48.97
CCC(C)S(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004821403	0	39	-1.0	-51.39	319.93	3.02	-48.37
CCC(C)S(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004821404	0	42	-1.0	-52.24	340.14	3.72	-48.52
CCC(C)S(=O)(=O)[N-]C(=O)CCCCOC	REAL250004821405	0	36	-1.0	-48.10	301.45	1.32	-46.78
CCC(C)S(=O)(=O)[N-]C(=O)COCCC1=CC=CC=C1	REAL250004821406	0	40	-1.0	-51.79	340.76	4.75	-47.04
CCC(C)S(=O)(=O)[N-]C(=O)C(C)OCC1CCCO1	REAL250004821407	0	41	-1.0	-59.01	336.89	2.12	-56.89
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004821408	0	33	-1.0	-56.57	299.92	2.14	-54.43
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821409	0	37	-1.0	-52.08	313.89	2.98	-49.10
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2O1	REAL250004821410	0	36	-1.0	-54.98	313.54	4.06	-50.92
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004821411	0	37	-1.0	-53.38	310.40	2.61	-50.77
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004821412	0	35	-1.0	-53.10	298.41	2.40	-50.70
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004821413	0	29	-1.0	-51.70	270.73	0.89	-50.81
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCO2	REAL250004821414	0	36	-1.0	-59.77	304.86	3.23	-56.54
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004821415	0	30	-1.0	-55.24	281.37	1.40	-53.84
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(C)CC)S1	REAL250004821416	0	35	-1.0	-50.95	309.22	2.22	-48.73
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)C1CCCCC1	REAL250004821417	0	45	-1.0	-48.56	339.48	5.04	-43.52
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004821418	0	33	-1.0	-47.81	294.32	-1.84	-49.65
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004821419	0	30	-1.0	-46.75	270.62	2.79	-43.96
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004821420	0	33	-1.0	-52.00	287.61	1.48	-50.52
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NN1CC	REAL250004821421	0	36	-1.0	-50.62	303.95	2.65	-47.97
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004821422	0	36	-1.0	-50.56	306.20	4.35	-46.21
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004821423	0	39	-1.0	-50.49	297.97	3.66	-46.83
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004821424	0	34	-1.0	-46.58	305.87	4.09	-42.49
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004821425	0	30	-1.0	-57.79	273.49	3.23	-54.56
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004821426	0	37	-1.0	-49.19	292.03	1.22	-47.97
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1C	REAL250004821427	0	39	-1.0	-55.23	329.42	2.64	-52.59
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004821428	0	42	-1.0	-49.58	318.43	4.32	-45.26
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1	REAL250004821429	0	33	-1.0	-51.93	294.79	3.98	-47.95
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C(C)C)=N1	REAL250004821430	0	35	-1.0	-56.07	311.20	1.94	-54.13
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1	REAL250004821431	0	33	-1.0	-48.17	301.53	4.19	-43.98
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2C)CC1	REAL250004821432	0	40	-1.0	-52.82	331.70	5.38	-47.44
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=C(C)ON=C1C	REAL250004821433	0	38	-1.0	-49.83	313.76	2.80	-47.03
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1C	REAL250004821434	0	35	-1.0	-67.39	308.34	2.45	-64.94
CCC(C)S(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004821435	0	38	-1.0	-51.14	310.22	4.01	-47.13
CCC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C(C)CC)C=C1	REAL250004821436	0	42	-1.0	-50.95	344.62	5.63	-45.32
CCSC(C(=O)[N-]S(=O)(=O)C(C)CC)C(C)C	REAL250004821437	0	39	-1.0	-51.43	321.62	3.98	-47.45
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004821438	0	41	-1.0	-48.34	319.89	3.96	-44.38
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821439	0	47	-1.0	-48.25	367.23	5.80	-42.45
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004821440	0	33	-1.0	-58.90	288.60	3.84	-55.06
CCC(C)S(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004821441	0	37	-1.0	-56.24	311.09	1.77	-54.47
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004821442	0	39	-1.0	-51.02	322.98	4.85	-46.17
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)N(C)N=C1	REAL250004821443	0	33	-1.0	-51.08	289.26	1.37	-49.71
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(C)C=C1	REAL250004821444	0	42	-1.0	-52.04	338.82	5.27	-46.77
CCC(C)S(=O)(=O)[N-]C(=O)CNC(=O)CCC(C)C	REAL250004821445	0	42	-1.0	-45.61	344.32	1.25	-44.36
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(C)C	REAL250004821446	0	40	-1.0	-60.80	329.52	5.02	-55.78
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004821447	0	40	-1.0	-51.13	309.86	4.25	-46.88
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004821448	0	34	-1.0	-54.47	299.44	4.10	-50.37
CCC(C)S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004821449	0	36	-1.0	-55.94	308.68	2.46	-53.48
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821450	0	40	-1.0	-54.82	335.06	1.85	-52.97
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004821451	0	31	-1.0	-60.52	281.80	2.23	-58.29
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004821452	0	39	-1.0	-51.06	323.13	4.86	-46.20
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)NC)N=C1	REAL250004821453	0	36	-1.0	-48.20	316.25	-0.36	-48.56
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(Cl)=C1	REAL250004821454	0	33	-1.0	-50.96	298.06	4.21	-46.75
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004821455	0	33	-1.0	-69.45	285.38	2.23	-67.22
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004821456	0	33	-1.0	-60.20	296.79	4.04	-56.16
CCC(C)S(=O)(=O)[N-]C(=O)CC(CC)C1=CC=CC=C1	REAL250004821457	0	42	-1.0	-49.44	340.23	5.55	-43.89
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004821458	0	37	-1.0	-51.13	307.10	4.74	-46.39
CCC(C)S(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004821459	0	34	-1.0	-51.69	296.41	-1.58	-53.27
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCN(C(C)=O)C1	REAL250004821460	0	40	-1.0	-56.71	321.66	2.01	-54.70
CCC(C)S(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004821461	0	36	-1.0	-57.03	313.70	3.30	-53.73
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004821462	0	39	-1.0	-49.68	321.79	4.98	-44.70
CCC(C)S(=O)(=O)[N-]C(=O)CCCN(C)C(=O)OC	REAL250004821463	0	40	-1.0	-56.00	337.56	1.81	-54.19
CCC(C)S(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004821464	0	37	-1.0	-49.18	317.91	-0.78	-49.96
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(SC)C=CS1	REAL250004821465	0	31	-1.0	-56.14	290.88	3.01	-53.13
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004821466	0	37	-1.0	-50.00	300.68	3.91	-46.09
CCC(C)S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004821467	0	41	-1.0	-48.94	323.01	3.94	-45.00
CCC(C)S(=O)(=O)[N-]C(=O)CCSCC(=O)OC	REAL250004821468	0	36	-1.0	-48.62	324.77	2.86	-45.76
CCC(C)S(=O)(=O)[N-]C(=O)CC(CC)C(C)C	REAL250004821469	0	41	-1.0	-48.66	308.22	3.55	-45.11
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004821470	0	33	-1.0	-51.47	301.90	2.59	-48.88
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004821471	0	35	-1.0	-55.40	306.35	1.55	-53.85
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(OC)C1=CC=CC=C1	REAL250004821472	0	40	-1.0	-52.94	325.36	3.03	-49.91
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004821473	0	33	-1.0	-49.18	289.33	3.81	-45.37
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1C	REAL250004821474	0	37	-1.0	-56.15	322.01	0.11	-56.04
CCC(C)S(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004821475	0	38	-1.0	-57.12	316.44	1.40	-55.72
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004821476	0	33	-1.0	-57.43	290.75	3.34	-54.09
CCC(C)S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004821477	0	35	-1.0	-50.23	296.62	2.66	-47.57
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](NC(=O)OC)C(C)C	REAL250004821478	0	40	-1.0	-45.14	320.48	0.31	-44.83
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=C1C	REAL250004821479	0	40	-1.0	-53.45	333.96	4.10	-49.35
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004821480	0	38	-1.0	-51.54	312.84	2.20	-49.34
CCC(C)S(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004821481	0	35	-1.0	-62.93	309.92	-0.98	-63.91
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004821482	0	33	-1.0	-53.95	284.95	1.37	-52.58
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004821483	0	31	-1.0	-51.45	288.21	2.17	-49.28
CCC(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004821484	0	39	-1.0	-49.68	322.56	4.95	-44.73
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004821485	0	33	-1.0	-52.44	288.35	1.66	-50.78
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004821486	0	32	-1.0	-45.95	284.42	-2.22	-48.17
CCCCOCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821487	0	36	-1.0	-51.41	302.35	2.50	-48.91
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1	REAL250004821488	0	32	-1.0	-47.16	296.50	2.32	-44.84
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004821489	0	32	-1.0	-46.44	283.42	4.39	-42.05
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)NC)CCC1	REAL250004821490	0	37	-1.0	-49.75	304.93	0.70	-49.05
CCC(C)S(=O)(=O)[N-]C(=O)COC1CCCCC1C	REAL250004821491	0	43	-1.0	-53.72	338.98	4.33	-49.39
CCC(C)S(=O)(=O)[N-]C(=O)CCCC(=O)NC(C)C	REAL250004821492	0	42	-1.0	-59.97	348.00	1.44	-58.53
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004821493	0	37	-1.0	-48.05	295.70	1.54	-46.51
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)CC1=CC=CC=C1	REAL250004821494	0	42	-1.0	-53.61	341.66	5.55	-48.06
CCC(C)S(=O)(=O)[N-]C(=O)C(NC(=O)OC)C(C)C	REAL250004821495	0	40	-1.0	-45.04	323.17	0.41	-44.63
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004821496	0	32	-1.0	-51.11	290.72	1.52	-49.59
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C(C)=NN=C2C=C1	REAL250004821497	0	35	-1.0	-46.73	305.27	4.22	-42.51
CCC(C)S(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004821498	0	33	-1.0	-47.00	287.92	2.50	-44.50
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1F	REAL250004821499	0	36	-1.0	-50.82	306.98	4.22	-46.60
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004821500	0	35	-1.0	-58.92	299.11	3.39	-55.53
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821501	0	39	-1.0	-59.70	327.38	0.64	-59.06
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1C	REAL250004821502	0	37	-1.0	-51.54	307.84	3.03	-48.51
CCC(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004821503	0	38	-1.0	-49.47	326.43	4.31	-45.16
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004821504	0	34	-1.0	-52.03	290.08	4.25	-47.78
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004821505	0	39	-1.0	-50.98	308.02	3.86	-47.12
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004821506	0	35	-1.0	-55.33	299.37	-0.28	-55.61
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1C	REAL250004821507	0	39	-1.0	-51.27	329.38	2.81	-48.46
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CSC(C)=N1	REAL250004821508	0	35	-1.0	-51.35	312.66	2.23	-49.12
CCC(C)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1C	REAL250004821509	0	40	-1.0	-51.12	332.49	5.51	-45.61
CCC(C)S(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004821510	0	38	-1.0	-52.86	312.45	1.19	-51.67
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821511	0	44	-1.0	-49.51	342.27	4.84	-44.67
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004821512	0	40	-1.0	-50.00	326.46	5.43	-44.57
CCC(C)S(=O)(=O)[N-]C(=O)COC1CCCC(C)C1	REAL250004821513	0	43	-1.0	-53.73	340.03	4.29	-49.44
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1C	REAL250004821514	0	42	-1.0	-48.94	337.29	5.44	-43.50
CCC(C)S(=O)(=O)[N-]C(=O)C1CSC2=CC=CC=C21	REAL250004821515	0	35	-1.0	-51.38	307.48	4.45	-46.93
CCC(C)S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004821516	0	34	-1.0	-47.67	286.57	3.00	-44.67
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004821517	0	36	-1.0	-60.03	306.50	2.14	-57.89
CCC(C)S(=O)(=O)[N-]C(=O)C(C)CC1CCCCC1	REAL250004821518	0	45	-1.0	-49.86	343.73	5.14	-44.72
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004821519	0	42	-1.0	-49.39	325.47	4.54	-44.85
CCC(C)S(=O)(=O)[N-]C(=O)COCC1=NC(C)=NO1	REAL250004821520	0	35	-1.0	-55.28	310.84	-0.44	-55.72
CCC(C)S(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004821521	0	42	-1.0	-50.91	327.04	4.62	-46.29
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)CC1CCCC1	REAL250004821522	0	45	-1.0	-49.86	340.71	5.80	-44.06
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004821523	0	40	-1.0	-50.24	320.80	2.62	-47.62
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)OC1CCCC1	REAL250004821524	0	43	-1.0	-52.64	345.90	4.48	-48.16
CCC(C)S(=O)(=O)[N-]C(=O)C(C)OC1CCCCC1	REAL250004821525	0	43	-1.0	-53.44	341.70	4.32	-49.12
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821526	0	37	-1.0	-45.82	309.43	2.33	-43.49
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821527	0	47	-1.0	-49.76	367.01	5.80	-43.96
CCC(C)S(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004821528	0	40	-1.0	-52.81	321.85	3.55	-49.26
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(OC)C=C1	REAL250004821529	0	40	-1.0	-51.04	331.20	3.49	-47.55
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C(C)C	REAL250004821530	0	40	-1.0	-46.57	329.58	3.12	-43.45
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004821531	0	35	-1.0	-46.96	278.20	0.99	-45.97
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(OC)C=C(C)S1	REAL250004821532	0	34	-1.0	-61.60	303.85	3.04	-58.56
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)NC)=C1	REAL250004821533	0	37	-1.0	-65.62	319.08	1.39	-64.23
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CC1	REAL250004821534	0	37	-1.0	-49.23	312.33	5.60	-43.63
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)CC)N=NN1CC	REAL250004821535	0	38	-1.0	-55.42	321.86	1.36	-54.06
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(F)=C1	REAL250004821536	0	36	-1.0	-47.42	308.12	4.26	-43.16
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004821537	0	32	-1.0	-54.88	277.66	-0.25	-55.13
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004821538	0	33	-1.0	-49.60	293.94	3.41	-46.19
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CC1	REAL250004821539	0	37	-1.0	-56.47	321.15	5.04	-51.43
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004821540	0	30	-1.0	-53.70	281.11	2.35	-51.35
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004821541	0	39	-1.0	-51.08	323.12	4.85	-46.23
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004821542	0	33	-1.0	-49.15	292.79	3.22	-45.93
CCOC1=CC(C(=O)[N-]S(=O)(=O)C(C)CC)=CC=N1	REAL250004821543	0	36	-1.0	-51.68	311.85	0.76	-50.92
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)CC)N=CO1	REAL250004821544	0	32	-1.0	-54.63	279.36	-0.91	-55.54
CCCCSCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821545	0	39	-1.0	-46.30	333.98	4.40	-41.90
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=CC=C1	REAL250004821546	0	42	-1.0	-50.27	337.78	5.29	-44.98
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004821547	0	40	-1.0	-51.06	321.90	4.59	-46.47
CCC(C)S(=O)(=O)[N-]C(=O)CCCCSC	REAL250004821548	0	36	-1.0	-47.82	312.51	3.49	-44.33
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004821549	0	37	-1.0	-63.40	313.93	4.82	-58.58
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821550	0	42	-1.0	-59.76	348.88	1.41	-58.35
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CS1	REAL250004821551	0	32	-1.0	-61.47	297.97	2.55	-58.92
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C(C)=N1	REAL250004821552	0	36	-1.0	-68.85	310.39	4.03	-64.82
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004821553	0	39	-1.0	-50.72	301.50	3.66	-47.06
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004821554	0	33	-1.0	-60.17	289.30	2.77	-57.40
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004821555	0	42	-1.0	-51.13	308.31	4.12	-47.01
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004821556	0	33	-1.0	-52.77	285.86	2.90	-49.87
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004821557	0	33	-1.0	-50.46	290.23	3.83	-46.63
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004821558	0	40	-1.0	-50.89	324.15	2.53	-48.36
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)CC)S1	REAL250004821559	0	35	-1.0	-50.53	313.68	2.44	-48.09
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821560	0	44	-1.0	-49.40	349.45	5.09	-44.31
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004821561	0	32	-1.0	-50.96	294.07	2.54	-48.42
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004821562	0	40	-1.0	-49.57	318.11	2.28	-47.29
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004821563	0	36	-1.0	-53.96	307.56	3.69	-50.27
CCC(C)S(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004821564	0	42	-1.0	-48.91	332.89	4.88	-44.03
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004821565	0	37	-1.0	-60.95	316.57	2.75	-58.20
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004821566	0	32	-1.0	-50.01	273.62	1.94	-48.07
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Cl	REAL250004821567	0	30	-1.0	-52.83	281.03	3.63	-49.20
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821568	0	44	-1.0	-48.10	345.73	5.02	-43.08
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004821569	0	39	-1.0	-50.79	306.90	3.85	-46.94
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004821570	0	33	-1.0	-58.28	288.37	3.84	-54.44
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004821571	0	30	-1.0	-52.04	270.47	2.60	-49.44
CCC(C)S(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C(C)C	REAL250004821572	0	42	-1.0	-50.12	333.54	5.92	-44.20
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1F	REAL250004821573	0	33	-1.0	-49.68	296.65	3.79	-45.89
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004821574	0	28	-1.0	-45.86	275.44	2.61	-43.25
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004821575	0	33	-1.0	-54.46	284.64	2.46	-52.00
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)OC1=CC=CC=C1	REAL250004821576	0	40	-1.0	-51.88	322.23	4.30	-47.58
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(N)=O)N=N1	REAL250004821577	0	33	-1.0	-64.51	299.07	-3.64	-68.15
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=C1	REAL250004821578	0	36	-1.0	-53.91	319.69	3.90	-50.01
C=CCOCCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821579	0	37	-1.0	-50.56	314.71	2.08	-48.48
CCC(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004821580	0	43	-1.0	-51.89	334.96	5.30	-46.59
CCC(C)S(=O)(=O)[N-]C(=O)CCNC(=O)CC(C)C	REAL250004821581	0	42	-1.0	-55.24	344.11	1.19	-54.05
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004821582	0	35	-1.0	-57.67	298.43	3.54	-54.13
CCC(C)S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004821583	0	29	-1.0	-43.42	264.41	1.86	-41.56
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004821584	0	42	-1.0	-49.58	316.58	4.34	-45.24
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004821585	0	36	-1.0	-53.93	306.56	2.01	-51.92
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821586	0	44	-1.0	-50.60	343.93	4.72	-45.88
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004821587	0	33	-1.0	-50.01	287.15	2.45	-47.56
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004821588	0	41	-1.0	-48.84	312.90	3.74	-45.10
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004821589	0	40	-1.0	-48.44	318.03	2.29	-46.15
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004821590	0	32	-1.0	-55.92	274.51	1.83	-54.09
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004821591	0	35	-1.0	-49.35	306.89	2.24	-47.11
CCC(C)S(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004821592	0	41	-1.0	-47.09	333.41	1.02	-46.07
CCC(C)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004821593	0	39	-1.0	-50.80	307.23	4.31	-46.49
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C=C1F	REAL250004821594	0	33	-1.0	-52.09	293.87	3.87	-48.22
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)ON=C1C	REAL250004821595	0	32	-1.0	-51.48	296.72	2.14	-49.34
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004821596	0	37	-1.0	-48.33	301.47	1.51	-46.82
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004821597	0	28	-1.0	-49.90	274.76	2.43	-47.47
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1C	REAL250004821598	0	39	-1.0	-50.13	322.39	3.08	-47.05
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C(C)C)=C1	REAL250004821599	0	39	-1.0	-60.62	325.70	2.49	-58.13
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004821600	0	31	-1.0	-52.53	284.32	1.37	-51.16
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCN(C(C)=O)C1	REAL250004821601	0	40	-1.0	-59.25	324.82	1.72	-57.53
CCC(C)S(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004821602	0	44	-1.0	-48.50	349.84	5.10	-43.40
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004821603	0	36	-1.0	-49.39	309.08	3.44	-45.95
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004821604	0	33	-1.0	-53.96	290.44	-0.29	-54.25
CCC(C)S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004821605	0	35	-1.0	-54.89	294.81	0.37	-54.52
CCC(C)S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004821606	0	37	-1.0	-52.71	300.81	3.93	-48.78
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004821607	0	30	-1.0	-44.84	264.98	2.17	-42.67
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCC2=NN1C	REAL250004821608	0	40	-1.0	-51.96	322.13	3.62	-48.34
CCC(C)S(=O)(=O)[N-]C(=O)C1(CCOC)CCCC1	REAL250004821609	0	43	-1.0	-50.49	330.65	3.26	-47.23
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)(CC)CC	REAL250004821610	0	41	-1.0	-51.98	311.31	3.35	-48.63
CCC(C)S(=O)(=O)[N-]C(=O)C1(CCOC)CCC1	REAL250004821611	0	40	-1.0	-51.92	321.80	2.10	-49.82
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=C1	REAL250004821612	0	42	-1.0	-53.69	341.24	5.68	-48.01
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004821613	0	30	-1.0	-56.54	283.37	3.66	-52.88
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004821614	0	33	-1.0	-48.77	296.66	3.80	-44.97
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004821615	0	33	-1.0	-46.42	297.51	3.81	-42.61
CCC(C)S(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004821616	0	33	-1.0	-54.15	295.43	3.74	-50.41
CCC(C)S(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004821617	0	40	-1.0	-52.91	337.99	5.94	-46.97
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004821618	0	33	-1.0	-52.88	296.55	3.78	-49.10
CCC(C)S(=O)(=O)[N-]C(=O)CCOC(C)CC(C)C	REAL250004821619	0	45	-1.0	-47.30	360.05	3.60	-43.70
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004821620	0	37	-1.0	-53.23	299.13	2.56	-50.67
CCC(C)S(=O)(=O)[N-]C(=O)CCC(=O)N(CC)CC	REAL250004821621	0	42	-1.0	-49.90	343.95	2.89	-47.01
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(OC)=C1	REAL250004821622	0	34	-1.0	-49.16	298.33	2.48	-46.68
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=C1	REAL250004821623	0	33	-1.0	-50.60	300.55	4.27	-46.33
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C2CCCC2)C=C1	REAL250004821624	0	40	-1.0	-59.00	329.26	3.42	-55.58
CCC(C)S(=O)(=O)[N-]C(=O)C1(CC(C)C)CCCC1	REAL250004821625	0	45	-1.0	-50.66	334.22	5.14	-45.52
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004821626	0	36	-1.0	-49.51	295.95	1.15	-48.36
CCCCCC(C(=O)[N-]S(=O)(=O)C(C)CC)C(C)C	REAL250004821627	0	47	-1.0	-49.08	359.10	5.94	-43.14
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCCC1	REAL250004821628	0	40	-1.0	-50.48	326.56	4.20	-46.28
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004821629	0	36	-1.0	-50.03	303.07	2.86	-47.17
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004821630	0	32	-1.0	-49.74	279.63	1.90	-47.84
CCOCCC1(C(=O)[N-]S(=O)(=O)C(C)CC)CCC1	REAL250004821631	0	43	-1.0	-52.34	343.65	3.07	-49.27
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004821632	0	42	-1.0	-50.77	321.15	4.14	-46.63
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821633	0	36	-1.0	-52.39	296.98	4.42	-47.97
CCC(C)S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004821634	0	34	-1.0	-49.39	284.09	-0.73	-50.12
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004821635	0	34	-1.0	-45.92	297.99	0.10	-45.82
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004821636	0	32	-1.0	-50.39	273.67	1.90	-48.49
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)O1	REAL250004821637	0	33	-1.0	-48.34	301.79	1.83	-46.51
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=C(C)C=C1F	REAL250004821638	0	33	-1.0	-53.45	293.87	3.88	-49.57
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)NC)=N1	REAL250004821639	0	36	-1.0	-51.45	317.14	-0.49	-51.94
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004821640	0	38	-1.0	-57.30	318.36	3.03	-54.27
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004821641	0	29	-1.0	-46.79	264.03	1.39	-45.40
CCCC1(C(=O)[N-]S(=O)(=O)C(C)CC)CCC1	REAL250004821642	0	39	-1.0	-52.93	309.62	3.80	-49.13
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004821643	0	32	-1.0	-51.56	279.06	1.96	-49.60
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(C)=C1	REAL250004821644	0	33	-1.0	-49.61	298.07	4.21	-45.40
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004821645	0	39	-1.0	-49.23	308.11	3.93	-45.30
CCC(C)S(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004821646	0	37	-1.0	-51.83	300.10	3.90	-47.93
CCC(C)S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004821647	0	31	-1.0	-45.65	269.79	2.29	-43.36
CCC(C)S(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004821648	0	37	-1.0	-48.03	319.14	1.50	-46.53
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004821649	0	32	-1.0	-52.48	280.41	1.91	-50.57
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004821649	1	32	-1.0	-54.70	281.03	1.52	-53.18
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004821650	0	37	-1.0	-47.15	304.50	3.61	-43.54
CCOC(CC(=O)[N-]S(=O)(=O)C(C)CC)C(C)C	REAL250004821651	0	42	-1.0	-51.60	333.37	3.36	-48.24
CCC(C)S(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004821652	0	36	-1.0	-57.32	310.98	1.92	-55.40
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004821653	0	33	-1.0	-55.32	288.08	2.50	-52.82
CCC(C)S(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004821654	0	35	-1.0	-46.45	296.58	2.00	-44.45
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821655	0	37	-1.0	-48.63	302.94	4.24	-44.39
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004821656	0	33	-1.0	-52.31	299.28	4.46	-47.85
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004821657	0	34	-1.0	-53.46	305.49	4.35	-49.11
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004821658	0	30	-1.0	-46.13	285.56	3.68	-42.45
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(CC)O1	REAL250004821659	0	37	-1.0	-55.12	303.24	2.74	-52.38
CCC(C)S(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004821660	0	39	-1.0	-50.42	300.67	4.40	-46.02
CCC(C)S(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004821661	0	42	-1.0	-50.73	321.42	4.71	-46.02
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004821662	0	33	-1.0	-59.71	287.49	3.80	-55.91
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821663	0	35	-1.0	-55.81	292.48	2.51	-53.30
CCC(C)S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004821664	0	37	-1.0	-48.73	302.94	4.71	-44.02
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1CC	REAL250004821665	0	37	-1.0	-49.95	319.33	2.73	-47.22
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004821666	0	32	-1.0	-56.73	279.92	1.86	-54.87
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004821667	0	33	-1.0	-52.49	287.68	2.65	-49.84
CCC(C)S(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004821668	0	30	-1.0	-48.73	288.23	2.46	-46.27
CCCC(C(=O)[N-]S(=O)(=O)C(C)CC)C(C)C	REAL250004821669	0	41	-1.0	-48.60	314.40	4.50	-44.10
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004821670	0	36	-1.0	-49.51	309.39	4.43	-45.08
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004821671	0	37	-1.0	-55.32	307.02	4.44	-50.88
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1C	REAL250004821672	0	33	-1.0	-49.56	295.40	4.24	-45.32
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821673	0	36	-1.0	-58.33	309.29	1.82	-56.51
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004821674	0	33	-1.0	-57.69	287.43	0.90	-56.79
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=N1	REAL250004821675	0	36	-1.0	-48.13	311.37	0.76	-47.37
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C(C)C)CC1	REAL250004821676	0	45	-1.0	-50.12	342.85	4.97	-45.15
CCC(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004821677	0	37	-1.0	-57.56	312.66	2.30	-55.26
CCCC(CCC)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821678	0	41	-1.0	-48.95	319.76	4.70	-44.25
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1Cl	REAL250004821679	0	33	-1.0	-54.71	293.89	4.16	-50.55
CCC(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004821680	0	42	-1.0	-47.92	312.58	4.12	-43.80
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004821681	0	36	-1.0	-62.73	310.73	4.42	-58.31
CCC(C)S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004821682	0	29	-1.0	-51.91	269.91	2.42	-49.49
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004821683	0	36	-1.0	-47.66	296.81	1.10	-46.56
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004821684	0	40	-1.0	-48.66	312.19	1.98	-46.68
CCC(C)S(=O)(=O)[N-]C(=O)CN(C)CC1=CC=CC=C1	REAL250004821685	0	41	-1.0	-49.85	335.50	2.74	-47.11
C=CC(CC(=O)[N-]S(=O)(=O)C(C)CC)C1=CC=CC=C1	REAL250004821686	0	40	-1.0	-48.13	334.12	5.48	-42.65
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(F)C=CC(C)=C1F	REAL250004821687	0	33	-1.0	-62.44	296.98	3.64	-58.80
CCC(C)S(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004821688	0	32	-1.0	-50.00	288.73	2.76	-47.24
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C(C)CC)CC1	REAL250004821689	0	36	-1.0	-49.53	306.56	3.25	-46.28
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004821690	0	33	-1.0	-50.68	285.34	2.48	-48.20
CCC(C)S(=O)(=O)[N-]C(=O)CN(CC)C1=CC=CC=C1	REAL250004821691	0	41	-1.0	-51.11	337.41	4.87	-46.24
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CC(C)=CN12	REAL250004821692	0	36	-1.0	-58.38	308.35	4.35	-54.03
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)F	REAL250004821693	0	33	-1.0	-58.91	296.67	1.59	-57.32
CCC(C)S(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004821694	0	37	-1.0	-51.55	309.76	1.91	-49.64
CCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)CC)N=N1	REAL250004821695	0	35	-1.0	-53.23	305.07	0.93	-52.30
CCC(C)S(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004821696	0	38	-1.0	-55.90	309.49	4.50	-51.40
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004821697	0	33	-1.0	-47.24	284.84	3.79	-43.45
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)SC	REAL250004821698	0	33	-1.0	-47.49	286.68	2.57	-44.92
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)S1	REAL250004821699	0	35	-1.0	-51.05	312.97	2.27	-48.78
CCC(C)S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004821700	0	37	-1.0	-53.51	302.20	2.74	-50.77
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004821701	0	31	-1.0	-48.43	283.48	-2.14	-50.57
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2N1	REAL250004821702	0	37	-1.0	-52.27	316.90	3.48	-48.79
CCC(=O)N1CCC(C(=O)[N-]S(=O)(=O)C(C)CC)C1	REAL250004821703	0	40	-1.0	-56.27	329.08	2.06	-54.21
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004821704	0	38	-1.0	-50.56	317.51	3.14	-47.42
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CC1	REAL250004821705	0	45	-1.0	-49.51	338.61	4.82	-44.69
CCC(C)OCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821706	0	36	-1.0	-52.30	300.40	2.46	-49.84
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1C	REAL250004821707	0	33	-1.0	-47.48	295.16	4.24	-43.24
CCC(C)S(=O)(=O)[N-]C(=O)CCC(C)C1=CC=CC=C1	REAL250004821708	0	42	-1.0	-50.35	341.97	5.63	-44.72
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004821709	0	33	-1.0	-65.00	293.70	1.08	-63.92
CCOC(=O)NCCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821710	0	40	-1.0	-49.20	339.77	0.15	-49.05
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1(C)C	REAL250004821711	0	45	-1.0	-50.40	331.57	4.56	-45.84
CCC(C)S(=O)(=O)[N-]C(=O)CC1CSCCS1	REAL250004821712	0	35	-1.0	-50.09	307.42	3.54	-46.55
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004821713	0	37	-1.0	-54.68	306.08	2.40	-52.28
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004821714	0	32	-1.0	-55.71	287.11	1.38	-54.33
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)CC)SC=N1	REAL250004821715	0	32	-1.0	-49.99	287.05	1.45	-48.54
CCCC1CC(C(=O)[N-]S(=O)(=O)C(C)CC)CCO1	REAL250004821716	0	43	-1.0	-49.46	335.38	3.06	-46.40
CCC(C)S(=O)(=O)[N-]C(=O)CCCC1=CSC=C1	REAL250004821717	0	36	-1.0	-49.51	317.67	4.20	-45.31
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004821718	0	35	-1.0	-64.59	303.88	3.51	-61.08
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004821719	0	35	-1.0	-52.42	303.15	3.52	-48.90
CCC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=C1	REAL250004821720	0	38	-1.0	-54.57	325.68	4.40	-50.17
CCC(C)S(=O)(=O)[N-]C(=O)CCCCCCC(C)=O	REAL250004821721	0	43	-1.0	-52.59	355.48	4.51	-48.08
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004821722	0	37	-1.0	-52.84	293.31	3.51	-49.33
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004821723	0	36	-1.0	-52.21	307.67	2.96	-49.25
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004821724	0	32	-1.0	-66.29	290.29	2.17	-64.12
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004821725	0	36	-1.0	-51.25	307.57	3.37	-47.88
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](OC)C1=CC=CC=C1	REAL250004821726	0	37	-1.0	-54.41	316.93	3.75	-50.66
CCC(C)S(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004821727	0	40	-1.0	-52.78	308.97	5.97	-46.81
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004821728	0	34	-1.0	-52.42	287.72	2.99	-49.43
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)NC(C)=O	REAL250004821729	0	42	-1.0	-46.80	332.85	1.11	-45.69
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821730	0	44	-1.0	-48.48	346.57	4.97	-43.51
CCC(C)S(=O)(=O)[N-]C(=O)CN(C)C1CCSC1	REAL250004821731	0	39	-1.0	-47.50	319.30	1.43	-46.07
CCC(C)S(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004821731	1	40	0.0	-41.69	319.71	3.62	-38.07
CCC(C)S(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004821731	1	40	0.0	-40.93	321.31	3.64	-37.29
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)ON=C1C	REAL250004821732	0	36	-1.0	-50.20	315.45	3.45	-46.75
CCC(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)C=C1C	REAL250004821733	0	42	-1.0	-51.63	340.52	5.39	-46.24
CCC(C)S(=O)(=O)[N-]C(=O)COCCCOC	REAL250004821734	0	37	-1.0	-53.15	314.53	0.79	-52.36
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821735	0	44	-1.0	-49.85	345.37	5.02	-44.83
CCC(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(C)C=C1	REAL250004821736	0	42	-1.0	-49.98	344.20	5.63	-44.35
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004821737	0	29	-1.0	-53.18	275.13	1.62	-51.56
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004821738	0	38	-1.0	-48.98	305.92	2.80	-46.18
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004821739	0	30	-1.0	-53.29	279.81	0.98	-52.31
C=CCCOCCCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821740	0	43	-1.0	-48.19	357.62	3.65	-44.54
CCC(C)S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004821741	0	36	-1.0	-52.56	293.66	2.05	-50.51
CCC(C)S(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004821742	0	36	-1.0	-49.30	312.90	4.52	-44.78
CCC(C)S(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004821743	0	39	-1.0	-48.68	318.62	1.82	-46.86
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004821744	0	37	0.0	-62.29	312.69	5.14	-57.15
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N2C=NC=C2C=C1	REAL250004821744	1	36	-1.0	-47.93	303.31	4.79	-43.14
CCC(C)S(=O)(=O)[N-]C(=O)CSC1=NN=NN1C	REAL250004821745	0	32	-1.0	-46.12	298.24	0.29	-45.83
CCC(C)S(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C21	REAL250004821746	0	39	-1.0	-52.02	322.83	3.16	-48.86
CCC(C)S(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004821747	0	38	-1.0	-51.42	315.83	3.94	-47.48
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(SC)=C1	REAL250004821748	0	33	-1.0	-51.30	301.30	2.50	-48.80
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=C1CC	REAL250004821749	0	42	-1.0	-55.53	339.53	5.66	-49.87
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC(C)=CC(C)=C1	REAL250004821750	0	42	-1.0	-50.04	349.23	5.83	-44.21
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1OC	REAL250004821751	0	36	-1.0	-58.08	309.03	1.52	-56.56
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004821752	0	33	-1.0	-58.10	288.57	0.59	-57.51
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004821753	0	38	-1.0	-49.71	312.50	2.80	-46.91
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821754	0	44	-1.0	-49.36	338.33	4.74	-44.62
CCC(C)S(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004821755	0	32	-1.0	-48.90	285.91	2.63	-46.27
CCCC(=CC(=O)[N-]S(=O)(=O)C(C)CC)CCC	REAL250004821756	0	42	-1.0	-50.21	337.55	4.97	-45.24
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004821757	0	34	-1.0	-56.31	298.68	1.56	-54.75
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004821758	0	38	-1.0	-50.44	308.60	2.84	-47.60
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=S=NC2=C1	REAL250004821759	0	31	-1.0	-50.90	286.54	1.44	-49.46
CCC(C)S(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004821760	0	35	-1.0	-48.42	295.88	3.39	-45.03
CCC(C)S(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004821761	0	36	-1.0	-50.03	307.25	3.25	-46.78
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(OC)C(C)=C1	REAL250004821762	0	40	-1.0	-52.90	335.92	4.00	-48.90
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)NC1=O	REAL250004821763	0	36	-1.0	-66.79	302.81	1.57	-65.22
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004821764	0	34	-1.0	-46.04	290.63	1.64	-44.40
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004821765	0	32	-1.0	-51.29	279.50	-0.99	-52.28
CCC(C)S(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004821766	0	33	-1.0	-63.33	293.62	2.16	-61.17
CCC(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004821767	0	39	-1.0	-51.20	319.11	4.73	-46.47
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC#N	REAL250004821768	0	37	-1.0	-47.80	321.37	4.57	-43.23
C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821769	0	37	-1.0	-63.99	320.75	3.11	-60.88
CCC(C)S(=O)(=O)[N-]C(=O)C(CC#N)C1=CC=CC=C1	REAL250004821770	0	37	-1.0	-48.77	317.52	4.88	-43.89
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821771	0	36	-1.0	-54.18	306.43	2.09	-52.09
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)N=C1	REAL250004821772	0	39	-1.0	-52.99	324.76	2.80	-50.19
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004821773	0	26	-1.0	-42.32	256.61	1.86	-40.46
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC(C)=CC(C)=C1	REAL250004821774	0	40	-1.0	-53.00	337.75	5.53	-47.47
CCC(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004821775	0	37	-1.0	-59.83	315.67	0.96	-58.87
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004821776	0	35	-1.0	-49.08	301.25	2.72	-46.36
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004821777	0	35	-1.0	-53.66	298.40	3.41	-50.25
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004821778	0	35	-1.0	-53.67	303.76	3.49	-50.18
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821779	0	38	-1.0	-56.30	318.73	3.60	-52.70
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1F	REAL250004821780	0	34	-1.0	-62.04	296.48	2.47	-59.57
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004821781	0	42	-1.0	-51.44	321.15	4.13	-47.31
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004821782	0	33	-1.0	-50.54	294.66	1.45	-49.09
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CC(F)=C1	REAL250004821783	0	35	-1.0	-46.26	307.68	2.79	-43.47
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004821784	0	30	-1.0	-47.60	285.21	3.68	-43.92
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004821785	0	33	-1.0	-53.84	289.68	4.50	-49.34
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004821785	1	34	0.0	-66.23	293.11	5.00	-61.23
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004821786	0	34	-1.0	-45.79	294.84	-1.31	-47.10
CCC(C)S(=O)(=O)[N-]C(=O)CCCSC(C)(C)C	REAL250004821787	0	42	-1.0	-50.35	347.35	4.69	-45.66
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004821788	0	35	-1.0	-53.08	298.77	3.41	-49.67
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004821789	0	35	-1.0	-57.85	299.32	3.55	-54.30
CCC(C)S(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004821790	0	37	-1.0	-53.14	297.63	4.05	-49.09
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004821791	0	35	-1.0	-48.07	301.29	2.74	-45.33
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004821792	0	35	-1.0	-52.18	300.60	2.73	-49.45
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC(C)=CC=C2O1	REAL250004821793	0	35	-1.0	-55.11	308.57	2.19	-52.92
C=C(C)C(CC(=O)[N-]S(=O)(=O)C(C)CC)OCC	REAL250004821794	0	40	-1.0	-51.11	333.04	3.45	-47.66
CCC(C)S(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004821795	0	40	-1.0	-51.75	334.19	5.72	-46.03
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C(CC)CC	REAL250004821796	0	41	-1.0	-47.68	310.26	3.77	-43.91
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1	REAL250004821797	0	39	-1.0	-51.47	326.69	2.69	-48.78
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(OC)CC1	REAL250004821798	0	43	-1.0	-50.05	335.01	3.07	-46.98
CCC(C)S(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004821799	0	37	-1.0	-50.20	299.19	1.59	-48.61
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=C(C)N(C)N=C1	REAL250004821800	0	37	-1.0	-55.83	316.76	2.48	-53.35
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004821801	0	35	-1.0	-57.38	305.79	3.60	-53.78
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(C)CC)O1	REAL250004821802	0	37	-1.0	-53.29	320.98	4.00	-49.29
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004821803	0	30	-1.0	-49.31	270.06	1.71	-47.60
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004821804	0	37	-1.0	-52.74	312.08	2.92	-49.82
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004821805	0	32	-1.0	-57.48	284.06	1.89	-55.59
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004821805	1	32	-1.0	-44.82	282.83	2.09	-42.73
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004821806	0	31	-1.0	-46.93	277.31	-0.34	-47.27
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)S1	REAL250004821807	0	36	-1.0	-53.28	316.66	4.20	-49.08
CCC(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CN=C1	REAL250004821808	0	37	-1.0	-49.65	321.42	2.55	-47.10
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004821809	0	37	-1.0	-58.34	310.01	1.58	-56.76
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)N=C1C	REAL250004821810	0	37	-1.0	-54.09	308.16	1.04	-53.05
CCC(C)S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004821811	0	35	-1.0	-50.57	288.89	1.43	-49.14
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=C1	REAL250004821812	0	33	-1.0	-57.87	296.90	4.44	-53.43
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)CC)C=C1	REAL250004821813	0	39	-1.0	-50.06	327.91	5.14	-44.92
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004821814	0	33	-1.0	-49.10	288.07	2.43	-46.67
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2CC2)O1	REAL250004821815	0	36	-1.0	-51.56	310.97	0.60	-50.96
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2COCC2=C1	REAL250004821816	0	38	-1.0	-49.42	320.77	2.98	-46.44
CCC(C)S(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004821817	0	44	-1.0	-49.90	340.19	4.45	-45.45
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004821818	0	35	-1.0	-49.12	305.45	1.68	-47.44
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCOC(C)(C)C1	REAL250004821819	0	43	-1.0	-48.10	330.44	2.68	-45.42
CCC(C)S(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CO1	REAL250004821820	0	34	-1.0	-48.80	303.37	-0.50	-49.30
CCC(C)S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004821821	0	36	-1.0	-48.69	291.27	-1.35	-50.04
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004821822	0	44	0.0	-35.73	326.43	3.65	-32.08
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004821823	0	31	-1.0	-56.40	283.53	-2.14	-58.54
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004821824	0	38	-1.0	-51.14	320.87	4.21	-46.93
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCOC(CC)C1	REAL250004821825	0	43	-1.0	-47.84	337.66	3.12	-44.72
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004821826	0	33	-1.0	-59.65	289.70	2.28	-57.37
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004821827	0	42	-1.0	-46.94	302.76	4.43	-42.51
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004821828	0	30	-1.0	-48.99	284.17	0.41	-48.58
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004821829	0	29	-1.0	-45.83	264.51	1.22	-44.61
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=NO1	REAL250004821830	0	32	-1.0	-43.86	296.31	1.04	-42.82
CCC1=CC(C(=O)[N-]S(=O)(=O)C(C)CC)=NN1C	REAL250004821831	0	36	-1.0	-60.53	307.64	1.99	-58.54
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004821832	0	33	-1.0	-54.59	293.81	0.61	-53.98
CCC(C)S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004821833	0	36	-1.0	-49.39	291.69	-1.60	-50.99
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004821834	0	33	-1.0	-53.00	294.01	1.59	-51.41
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004821835	0	37	-1.0	-53.19	293.23	1.35	-51.84
C#CCCCCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821836	0	37	-1.0	-50.26	316.56	4.33	-45.93
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004821837	0	42	-1.0	-51.08	321.82	4.22	-46.86
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004821838	0	39	-1.0	-50.87	309.24	3.74	-47.13
CCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=N1	REAL250004821839	0	36	-1.0	-51.91	309.84	2.42	-49.49
CCC(C)S(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004821840	0	36	-1.0	-50.04	299.49	1.31	-48.73
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004821841	0	36	-1.0	-52.26	304.62	3.61	-48.65
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004821842	0	36	-1.0	-50.75	301.72	4.20	-46.55
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004821843	0	36	-1.0	-50.74	301.70	4.19	-46.55
CCC(C)S(=O)(=O)[N-]C(=O)C1CCOC(CC)C1	REAL250004821844	0	40	-1.0	-49.99	319.97	2.42	-47.57
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(C)C)N=C1	REAL250004821845	0	39	-1.0	-51.67	325.19	3.23	-48.44
CCC(C)S(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004821846	0	39	-1.0	-50.51	322.08	2.25	-48.26
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004821847	0	34	-1.0	-50.01	285.84	0.68	-49.33
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)CC)CCC1	REAL250004821848	0	37	-1.0	-50.76	293.33	4.02	-46.74
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004821849	0	35	-1.0	-58.46	299.44	-0.19	-58.65
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004821850	0	37	-1.0	-50.48	307.13	4.75	-45.73
CCC(C)S(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004821851	0	37	-1.0	-52.30	298.00	1.67	-50.63
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004821852	0	37	-1.0	-47.55	295.05	1.53	-46.02
CCC(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004821853	0	40	-1.0	-58.79	320.50	2.89	-55.90
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=CS1	REAL250004821854	0	30	-1.0	-52.46	287.39	3.14	-49.32
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004821855	0	40	-1.0	-53.67	328.36	5.71	-47.96
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004821856	0	35	-1.0	-52.18	300.60	2.73	-49.45
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004821857	0	27	-1.0	-49.24	270.70	2.56	-46.68
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004821858	0	34	-1.0	-49.72	295.58	2.52	-47.20
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CN2C=C(C)N=C12	REAL250004821859	0	35	-1.0	-68.46	306.97	2.53	-65.93
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004821860	0	39	-1.0	-51.07	300.53	3.56	-47.51
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004821861	0	27	-1.0	-50.02	270.83	2.61	-47.41
CCC(C)S(=O)(=O)[N-]C(=O)CCCCC1=NNN=C1	REAL250004821862	0	38	-1.0	-50.38	322.98	1.11	-49.27
CCC(C)S(=O)(=O)[N-]C(=O)CCCCC1=CNN=N1	REAL250004821862	1	38	-1.0	-54.60	323.08	1.19	-53.41
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004821863	0	40	-1.0	-54.12	313.09	2.05	-52.07
CCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821864	0	47	-1.0	-51.20	359.86	5.18	-46.02
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CN(CC)N=C1	REAL250004821865	0	36	-1.0	-52.28	309.14	2.34	-49.94
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004821866	0	36	-1.0	-52.50	306.98	2.17	-50.33
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC(C(N)=O)C1	REAL250004821867	0	40	-1.0	-51.69	316.39	-0.29	-51.98
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821868	0	39	-1.0	-50.80	320.52	4.83	-45.97
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(C)=O)C1(C)C	REAL250004821869	0	41	-1.0	-57.33	315.39	3.68	-53.65
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1OC	REAL250004821870	0	37	-1.0	-59.92	311.13	4.17	-55.75
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004821871	0	32	-1.0	-53.96	280.07	2.10	-51.86
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004821872	0	33	-1.0	-55.02	298.54	3.46	-51.56
CCC(C)S(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004821873	0	34	-1.0	-50.21	291.83	0.44	-49.77
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CCOC	REAL250004821874	0	37	-1.0	-48.34	316.36	1.14	-47.20
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821875	0	40	-1.0	-52.61	321.49	2.24	-50.37
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](CC)CC1	REAL250004821876	0	42	-1.0	-50.39	326.25	4.51	-45.88
CCC(C)S(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004821877	0	39	-1.0	-50.78	303.87	3.73	-47.05
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(CCOC)C=C1	REAL250004821878	0	37	-1.0	-58.39	321.47	0.68	-57.71
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004821879	0	34	-1.0	-57.70	290.01	-0.90	-58.60
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004821880	0	33	-1.0	-49.34	282.69	2.09	-47.25
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004821881	0	32	-1.0	-43.61	292.06	2.96	-40.65
CCC(C)S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004821882	0	37	-1.0	-53.73	293.59	3.91	-49.82
CCC(C)S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004821883	0	32	-1.0	-47.85	281.21	0.45	-47.40
CCC(C)S(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004821884	0	36	-1.0	-50.59	294.09	2.65	-47.94
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NN1C	REAL250004821885	0	36	-1.0	-53.80	306.58	3.51	-50.29
CCC(C)S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004821886	0	34	-1.0	-52.86	287.67	0.59	-52.27
CCC(C)S(=O)(=O)[N-]C(=O)C1(OC)CCCCC1	REAL250004821887	0	40	-1.0	-50.24	311.34	2.29	-47.95
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004821888	0	39	-1.0	-51.27	303.48	3.56	-47.71
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004821889	0	40	-1.0	-54.16	313.39	3.10	-51.06
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004821890	0	32	-1.0	-53.81	284.28	0.94	-52.87
CCOC1CC(CC(=O)[N-]S(=O)(=O)C(C)CC)C1	REAL250004821891	0	40	-1.0	-53.53	328.15	2.72	-50.81
CCC(C)S(=O)(=O)[N-]C(=O)C1=NNC2=C1CCCCC2	REAL250004821892	0	40	-1.0	-59.53	317.99	2.24	-57.29
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCCC2=NN1	REAL250004821892	1	40	-1.0	-49.82	317.79	2.21	-47.61
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821893	0	45	0.0	-39.78	333.65	4.15	-35.63
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821893	1	45	0.0	-39.56	333.41	4.14	-35.42
CCCN1CCCCC1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821893	1	44	-1.0	-53.08	339.06	2.21	-50.87
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004821894	0	34	-1.0	-45.56	285.20	-1.26	-46.82
C=CCC(C(=O)[N-]S(=O)(=O)C(C)CC)C1=CC=CC=C1	REAL250004821895	0	40	-1.0	-50.73	334.60	5.46	-45.27
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=C(OC)N=C1	REAL250004821896	0	36	-1.0	-50.04	316.62	-1.08	-51.12
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(COC)=C1	REAL250004821897	0	40	-1.0	-50.68	339.86	3.41	-47.27
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004821898	0	36	-1.0	-47.70	306.68	2.04	-45.66
CCC(C)S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004821899	0	33	-1.0	-49.04	274.76	2.60	-46.44
CCC1=NC(C(=O)[N-]S(=O)(=O)C(C)CC)=CO1	REAL250004821900	0	32	-1.0	-53.87	283.14	-0.98	-54.85
CCOC1=NC(C(=O)[N-]S(=O)(=O)C(C)CC)=CO1	REAL250004821901	0	33	-1.0	-52.01	294.45	-2.56	-54.57
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCCS1(=O)=O	REAL250004821902	0	36	-1.0	-65.02	306.61	-0.67	-65.69
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](C)OCC1=CC=CC=C1	REAL250004821903	0	40	-1.0	-54.23	339.50	4.66	-49.57
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004821904	0	37	-1.0	-55.87	317.06	2.25	-53.62
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(Cl)=C1	REAL250004821905	0	32	-1.0	-46.41	296.06	2.35	-44.06
CCC(C)S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004821906	0	37	-1.0	-51.43	297.16	3.84	-47.59
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004821907	0	31	-1.0	-59.60	285.88	3.36	-56.24
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821908	0	47	0.0	-39.54	364.32	5.16	-34.38
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821908	1	47	0.0	-39.31	364.09	5.15	-34.16
CCCCCCN(C)CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821908	1	46	-1.0	-48.57	362.25	2.89	-45.68
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O	REAL250004821909	0	40	-1.0	-61.20	324.14	3.06	-58.14
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004821910	0	39	-1.0	-49.79	302.37	3.71	-46.08
CCC(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=N1	REAL250004821911	0	37	-1.0	-53.52	322.91	2.68	-50.84
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004821912	0	36	-1.0	-50.78	301.72	4.20	-46.58
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=N1	REAL250004821913	0	35	-1.0	-49.36	307.31	-1.24	-50.60
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004821914	0	30	-1.0	-48.59	287.39	3.26	-45.33
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004821915	0	35	-1.0	-58.11	301.58	2.49	-55.62
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004821916	0	39	-1.0	-57.24	320.99	3.67	-53.57
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004821917	0	33	-1.0	-47.70	274.31	2.65	-45.05
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004821918	0	34	-1.0	-50.21	297.07	3.96	-46.25
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004821919	0	36	-1.0	-48.71	298.30	3.36	-45.35
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004821920	0	34	-1.0	-52.23	302.60	3.99	-48.24
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004821921	0	34	-1.0	-62.76	300.40	0.90	-61.86
CCOCC1(C(=O)[N-]S(=O)(=O)C(C)CC)CC1	REAL250004821922	0	37	-1.0	-55.95	313.25	1.94	-54.01
CCC(C)S(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004821923	0	37	-1.0	-52.27	291.74	2.82	-49.45
CCC(C)S(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004821924	0	31	-1.0	-51.85	284.75	2.46	-49.39
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1CC	REAL250004821925	0	42	-1.0	-49.20	314.93	4.20	-45.00
CCC(C)S(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004821926	0	37	-1.0	-52.56	311.10	4.96	-47.60
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821927	0	41	-1.0	-51.51	316.87	3.64	-47.87
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004821928	0	39	-1.0	-54.69	309.74	3.94	-50.75
CCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004821929	0	43	0.0	-56.54	335.38	4.48	-52.06
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004821930	0	30	-1.0	-52.46	269.78	2.43	-50.03
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004821931	0	30	-1.0	-46.08	292.06	3.41	-42.67
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C1CC1	REAL250004821932	0	38	-1.0	-47.95	321.39	3.32	-44.63
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1C	REAL250004821933	0	33	-1.0	-50.30	292.52	4.16	-46.14
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004821934	0	37	-1.0	-50.27	290.56	1.49	-48.78
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004821935	0	36	-1.0	-51.65	286.84	1.77	-49.88
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004821936	0	32	-1.0	-57.05	289.45	1.40	-55.65
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NN(C)C=C21	REAL250004821937	0	40	-1.0	-52.67	322.73	3.25	-49.42
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004821938	0	31	-1.0	-44.22	284.08	2.31	-41.91
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004821939	0	36	-1.0	-46.40	301.17	3.50	-42.90
CCC(C)S(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004821940	0	43	-1.0	-49.08	339.62	3.05	-46.03
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004821941	0	40	-1.0	-55.46	328.37	5.69	-49.77
CCC(C)S(=O)(=O)[N-]C(=O)C(OC)C1=CN(C)N=C1	REAL250004821942	0	37	-1.0	-56.37	320.65	1.48	-54.89
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004821943	0	36	-1.0	-53.86	289.76	1.77	-52.09
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C(C)=O)=C1	REAL250004821944	0	38	-1.0	-50.03	320.14	4.22	-45.81
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004821945	0	33	-1.0	-49.49	292.65	2.65	-46.84
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004821946	0	33	-1.0	-47.14	281.87	2.76	-44.38
CCC(C)S(=O)(=O)[N-]C(=O)CC1=C(C)SC(C)=N1	REAL250004821947	0	35	-1.0	-53.89	311.27	2.10	-51.79
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=NC(C)=CS1	REAL250004821948	0	35	-1.0	-49.75	313.01	2.21	-47.54
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004821949	0	41	0.0	-39.02	306.85	3.05	-35.97
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004821949	1	40	-1.0	-47.64	305.72	0.75	-46.89
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004821950	0	34	-1.0	-47.94	298.85	1.72	-46.22
CCC(C)S(=O)(=O)[N-]C(=O)C(C1=CC=CN=C1)C(C)C	REAL250004821951	0	41	-1.0	-51.52	331.23	4.18	-47.34
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=CO1	REAL250004821952	0	33	-1.0	-52.93	284.64	2.54	-50.39
CCC(C)S(=O)(=O)[N-]C(=O)C1C(C)C1C1=CC=CC=C1	REAL250004821953	0	40	-1.0	-52.52	328.85	5.52	-47.00
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F	REAL250004821954	0	35	-1.0	-41.11	292.93	2.74	-38.37
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004821955	0	33	-1.0	-61.58	299.70	1.95	-59.63
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004821956	0	36	-1.0	-53.64	309.67	0.34	-53.30
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004821957	0	37	-1.0	-50.90	295.85	1.57	-49.33
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004821958	0	34	-1.0	-50.59	295.40	0.86	-49.73
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=C2	REAL250004821959	0	40	-1.0	-49.33	327.09	3.07	-46.26
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004821960	0	37	-1.0	-49.77	319.35	5.13	-44.64
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004821961	0	34	-1.0	-58.86	286.78	3.04	-55.82
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)=NC2=C1	REAL250004821962	0	35	-1.0	-55.79	306.00	0.76	-55.03
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2N=C(C)OC2=CC=C1	REAL250004821963	0	35	-1.0	-65.75	305.60	0.97	-64.78
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCOCC1	REAL250004821964	0	43	-1.0	-50.93	323.82	2.32	-48.61
CCC(C)S(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004821965	0	37	-1.0	-46.91	287.81	1.23	-45.68
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004821966	0	43	-1.0	-51.70	321.33	4.62	-47.08
CCC(C)S(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004821967	0	29	-1.0	-54.31	269.35	1.25	-53.06
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004821968	0	36	-1.0	-53.73	304.63	3.16	-50.57
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)CC)=C1	REAL250004821969	0	35	-1.0	-51.45	300.55	2.74	-48.71
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004821970	0	29	-1.0	-45.46	274.26	1.73	-43.73
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004821971	0	38	-1.0	-57.18	315.14	3.53	-53.65
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004821972	0	33	-1.0	-54.24	293.13	-0.16	-54.40
CCC(C)S(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004821973	0	34	-1.0	-48.20	293.52	3.32	-44.88
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004821974	0	32	-1.0	-47.96	290.55	1.67	-46.29
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004821975	0	36	-1.0	-49.65	309.80	3.81	-45.84
CCC(C)S(=O)(=O)[N-]C(=O)CN1C=CC(C)=CC1=O	REAL250004821976	0	36	-1.0	-59.71	310.43	2.97	-56.74
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CN21	REAL250004821977	0	37	-1.0	-45.70	309.61	3.53	-42.17
CCC(C)S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004821978	0	33	-1.0	-49.11	293.32	1.06	-48.05
CCC(C)S(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004821979	0	42	-1.0	-48.09	331.33	4.65	-43.44
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004821980	0	38	-1.0	-46.39	311.84	3.01	-43.38
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCC(OC)C1	REAL250004821981	0	43	-1.0	-52.95	335.02	3.07	-49.88
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004821982	0	34	-1.0	-49.59	296.47	4.30	-45.29
CCC(C)S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004821983	0	35	-1.0	-51.03	290.10	1.04	-49.99
CCC(C)S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004821984	0	32	-1.0	-51.93	272.14	0.15	-51.78
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC(C)C	REAL250004821985	0	42	-1.0	-53.38	336.51	5.65	-47.73
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004821986	0	32	-1.0	-50.62	279.41	1.95	-48.67
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004821987	0	32	-1.0	-45.88	274.84	2.09	-43.79
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004821988	0	38	-1.0	-54.07	322.18	1.25	-52.82
CCC(C)S(=O)(=O)[N-]C(=O)COC1CCC(C)CC1	REAL250004821989	0	43	-1.0	-53.76	340.02	4.28	-49.48
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004821990	0	31	-1.0	-51.47	285.18	0.87	-50.60
CCC(C)S(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004821991	0	37	-1.0	-50.59	294.56	1.54	-49.05
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004821992	0	35	-1.0	-58.04	303.70	3.93	-54.11
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1OC	REAL250004821993	0	36	-1.0	-62.96	307.43	2.25	-60.71
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004821994	0	39	-1.0	-51.46	315.19	2.73	-48.73
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004821995	0	37	-1.0	-52.77	319.57	0.48	-52.29
CCC(C)S(=O)(=O)[N-]C(=O)CCC(=O)OC(C)(C)C	REAL250004821996	0	41	-1.0	-46.96	335.16	3.52	-43.44
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004821997	0	32	-1.0	-49.05	285.28	-2.18	-51.23
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004821998	0	27	-1.0	-51.61	259.83	1.56	-50.05
CCC(C)S(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004821999	0	31	-1.0	-49.09	279.78	2.56	-46.53
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1Cl	REAL250004822000	0	33	-1.0	-53.57	296.35	4.24	-49.33
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=N1	REAL250004822001	0	36	-1.0	-55.44	308.06	1.34	-54.10
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004822002	0	42	0.0	-68.01	340.99	5.02	-62.99
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004822003	0	33	-1.0	-47.55	294.18	0.60	-46.95
CCOC1(C(=O)[N-]S(=O)(=O)C(C)CC)CCCC1	REAL250004822004	0	40	-1.0	-51.23	316.45	2.48	-48.75
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004822005	0	34	-1.0	-59.24	300.93	-1.40	-60.64
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)[C@@H](C)CC	REAL250004822006	0	42	-1.0	-47.93	333.29	1.22	-46.71
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004822007	0	34	-1.0	-56.86	290.46	2.93	-53.93
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004822008	0	35	-1.0	-55.57	297.01	1.03	-54.54
CCC(C)S(=O)(=O)[N-]C(=O)C1CCOC1CC	REAL250004822009	0	37	-1.0	-50.54	296.52	1.47	-49.07
CCC(C)S(=O)(=O)[N-]C(=O)COCC1=NC=C(C)O1	REAL250004822010	0	36	-1.0	-57.63	316.69	-0.50	-58.13
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(COC)S1	REAL250004822011	0	33	-1.0	-51.64	304.39	-0.07	-51.71
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004822012	0	34	-1.0	-50.86	289.15	1.06	-49.80
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=N1	REAL250004822013	0	38	-1.0	-54.13	323.53	0.44	-53.69
CCC(C)S(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004822014	0	44	-1.0	-48.56	344.51	4.72	-43.84
CCC(C)S(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004822015	0	42	-1.0	-50.70	336.11	2.64	-48.06
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004822016	0	30	-1.0	-54.17	275.66	2.79	-51.38
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004822017	0	33	-1.0	-53.89	284.07	2.31	-51.58
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004822018	0	37	-1.0	-52.41	312.93	5.06	-47.35
CCC(C)S(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004822019	0	43	-1.0	-50.51	335.58	5.64	-44.87
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004822020	0	27	-1.0	-51.75	267.31	2.51	-49.24
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=C1	REAL250004822021	0	39	-1.0	-52.80	329.15	4.05	-48.75
CCC(C)S(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004822022	0	36	-1.0	-53.47	312.71	4.05	-49.42
CCC(C)S(=O)(=O)[N-]C(=O)COCC1=CC=NN1C	REAL250004822023	0	37	-1.0	-55.20	320.11	1.65	-53.55
CCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004822024	0	37	-1.0	-53.76	301.54	2.13	-51.63
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1C	REAL250004822025	0	32	-1.0	-45.47	290.53	2.32	-43.15
CCCC1=NC(C(=O)[N-]S(=O)(=O)C(C)CC)=CO1	REAL250004822026	0	35	-1.0	-53.27	304.64	-0.21	-53.48
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004822027	0	36	-1.0	-53.35	314.75	0.57	-52.78
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004822028	0	34	0.0	-58.35	292.85	4.99	-53.36
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004822028	1	33	-1.0	-48.76	289.43	4.49	-44.27
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004822029	0	33	-1.0	-54.79	289.01	2.44	-52.35
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004822030	0	34	-1.0	-51.52	293.80	1.62	-49.90
CCC(C)S(=O)(=O)[N-]C(=O)C1(OC)CCOCC1	REAL250004822031	0	38	-1.0	-50.29	290.47	1.53	-48.76
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(COC)N=CS1	REAL250004822032	0	33	-1.0	-52.60	299.24	-0.23	-52.83
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004822033	0	38	-1.0	-55.53	317.76	5.50	-50.03
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004822034	0	36	-1.0	-55.21	303.86	2.98	-52.23
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004822035	0	36	-1.0	-47.57	304.99	2.94	-44.63
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1COC	REAL250004822036	0	37	-1.0	-57.08	318.62	0.40	-56.68
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004822037	0	30	-1.0	-53.60	282.27	1.11	-52.49
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2S1	REAL250004822038	0	32	-1.0	-49.91	295.38	2.67	-47.24
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1(C)CCOCC1	REAL250004822039	0	41	-1.0	-52.32	322.64	2.37	-49.95
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004822040	0	37	-1.0	-55.36	304.36	3.42	-51.94
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C(N)=O)C=N1	REAL250004822041	0	36	-1.0	-54.53	309.23	-1.35	-55.88
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004822042	0	37	-1.0	-49.92	295.40	3.50	-46.42
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(C)C2	REAL250004822043	0	38	-1.0	-63.30	318.29	4.54	-58.76
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C(C)C	REAL250004822044	0	41	-1.0	-52.29	338.42	3.73	-48.56
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004822045	0	36	-1.0	-53.56	314.92	1.73	-51.83
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2S1	REAL250004822046	0	32	-1.0	-53.91	295.39	2.54	-51.37
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004822047	0	35	-1.0	-53.41	303.63	3.60	-49.81
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C2=C1CCC2	REAL250004822048	0	40	-1.0	-57.10	325.48	5.58	-51.52
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004822049	0	30	-1.0	-52.11	271.72	2.71	-49.40
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C(C)=C1	REAL250004822050	0	39	-1.0	-61.43	327.79	2.79	-58.64
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004822051	0	35	-1.0	-50.43	303.27	0.66	-49.77
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)CC(F)(F)F	REAL250004822052	0	35	-1.0	-42.94	292.77	3.49	-39.45
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004822053	0	37	-1.0	-49.55	296.62	4.00	-45.55
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1F	REAL250004822054	0	36	-1.0	-53.41	311.62	4.39	-49.02
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CC(C)=C1	REAL250004822055	0	38	-1.0	-49.06	322.71	3.36	-45.70
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004822056	0	34	-1.0	-46.95	296.05	2.51	-44.44
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)C)O1	REAL250004822057	0	38	-1.0	-50.96	321.81	0.37	-50.59
CCC(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)CC(C)C	REAL250004822058	0	47	-1.0	-49.31	356.61	5.82	-43.49
CCC(C)S(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004822059	0	38	-1.0	-57.59	322.09	3.76	-53.83
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004822060	0	39	-1.0	-51.75	304.06	3.61	-48.14
CCC(C)S(=O)(=O)[N-]C(=O)C1CC12CCSCC2	REAL250004822061	0	38	-1.0	-50.15	314.74	4.13	-46.02
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=CS1	REAL250004822062	0	35	-1.0	-50.71	306.87	2.07	-48.64
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2N=C1C	REAL250004822063	0	35	-1.0	-47.58	299.08	3.23	-44.35
CCC(C)S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004822064	0	27	-1.0	-47.71	261.00	1.54	-46.17
CCC(C)S(=O)(=O)[N-]C(=O)CN1C=C(C(C)=O)N=N1	REAL250004822065	0	34	-1.0	-52.83	305.62	0.21	-52.62
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004822066	0	39	-1.0	-51.45	317.22	4.24	-47.21
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004822067	0	37	-1.0	-52.91	308.50	0.17	-52.74
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004822068	0	42	-1.0	-50.92	317.97	4.10	-46.82
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822069	0	35	-1.0	-49.62	293.22	1.34	-48.28
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCOCC1OC	REAL250004822070	0	41	-1.0	-48.95	327.35	0.61	-48.34
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822071	0	42	-1.0	-52.03	330.26	4.67	-47.36
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004822072	0	30	-1.0	-50.00	280.57	1.12	-48.88
CCC(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004822073	0	37	-1.0	-51.34	307.82	2.72	-48.62
CCC(C)S(=O)(=O)[N-]C(=O)CCCC(=O)C(C)(C)C	REAL250004822074	0	43	-1.0	-57.25	348.35	4.00	-53.25
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004822075	0	28	-1.0	-49.39	274.44	2.52	-46.87
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004822076	0	40	-1.0	-55.62	319.33	5.52	-50.10
CCC(C)S(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)OC	REAL250004822077	0	40	-1.0	-52.87	330.67	4.13	-48.74
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)CCC2	REAL250004822078	0	36	-1.0	-71.03	307.29	4.02	-67.01
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC1CC	REAL250004822079	0	39	-1.0	-51.42	304.08	3.73	-47.69
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004822080	0	35	-1.0	-50.45	294.72	1.40	-49.05
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004822081	0	34	-1.0	-62.73	290.11	1.61	-61.12
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004822082	0	39	-1.0	-51.62	301.83	3.94	-47.68
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004822083	0	32	-1.0	-49.11	288.12	1.71	-47.40
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004822084	0	34	-1.0	-56.33	290.77	1.60	-54.73
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004822085	0	35	-1.0	-56.36	288.25	2.48	-53.88
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)C(C)(C)C	REAL250004822086	0	42	-1.0	-46.42	326.71	1.61	-44.81
CCC(C)S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004822087	0	31	-1.0	-50.41	280.12	2.85	-47.56
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004822088	0	33	-1.0	-46.72	285.99	3.09	-43.63
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004822089	0	36	-1.0	-54.29	309.24	2.19	-52.10
CCC(C)S(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004822090	0	36	-1.0	-52.69	306.12	1.92	-50.77
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004822091	0	33	-1.0	-48.33	295.35	2.23	-46.10
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(C)=C1	REAL250004822092	0	37	-1.0	-49.78	321.63	4.91	-44.87
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004822093	0	40	-1.0	-49.34	312.87	2.04	-47.30
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004822094	0	32	-1.0	-52.13	283.20	-0.01	-52.14
CCC(C)S(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004822095	0	35	-1.0	-56.44	300.44	-2.33	-58.77
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C1CC1	REAL250004822096	0	36	-1.0	-50.45	315.26	3.47	-46.98
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004822097	0	33	-1.0	-58.96	294.37	0.50	-58.46
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004822098	0	38	-1.0	-63.20	321.03	3.22	-59.98
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004822099	0	32	-1.0	-54.69	272.88	2.11	-52.58
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004822100	0	32	-1.0	-45.70	277.89	0.70	-45.00
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1C	REAL250004822101	0	41	-1.0	-50.38	333.80	3.72	-46.66
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)N=C1C	REAL250004822102	0	39	-1.0	-50.45	323.44	3.93	-46.52
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004822103	0	36	-1.0	-62.73	310.73	4.42	-58.31
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1C	REAL250004822104	0	35	-1.0	-52.48	301.79	0.54	-51.94
CCC(C)S(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004822105	0	35	-1.0	-53.71	305.21	2.49	-51.22
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=C1	REAL250004822106	0	32	-1.0	-59.59	295.77	2.54	-57.05
CCC(C)S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004822107	0	34	-1.0	-50.00	286.23	3.34	-46.66
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004822108	0	40	-1.0	-51.16	303.09	4.05	-47.11
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2N=C1	REAL250004822109	0	36	-1.0	-60.78	310.58	3.41	-57.37
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C=C1	REAL250004822110	0	40	-1.0	-58.22	327.68	4.47	-53.75
CCC(C)S(=O)(=O)[N-]C(=O)C(F)=CC1CCCCC1	REAL250004822111	0	40	-1.0	-48.13	326.75	4.64	-43.49
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004822112	0	30	-1.0	-52.90	275.45	2.71	-50.19
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004822113	0	36	-1.0	-53.68	311.43	1.98	-51.70
CCCC(OC)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822114	0	36	-1.0	-50.81	300.55	2.27	-48.54
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004822115	0	29	-1.0	-55.99	271.03	1.68	-54.31
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004822116	0	33	-1.0	-56.22	289.44	-0.13	-56.35
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004822117	0	27	-1.0	-56.66	258.70	2.09	-54.57
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004822118	0	39	-1.0	-49.84	312.07	1.61	-48.23
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004822119	0	35	-1.0	-60.46	298.45	0.33	-60.13
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004822120	0	37	-1.0	-53.62	297.70	3.03	-50.59
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004822121	0	40	-1.0	-52.56	318.01	3.17	-49.39
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004822122	0	32	-1.0	-54.51	279.64	-0.96	-55.47
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004822123	0	30	-1.0	-49.44	281.57	3.65	-45.79
CCC(C)S(=O)(=O)[N-]C(=O)CCN1N=CN(C)C1=O	REAL250004822124	0	36	-1.0	-59.39	314.64	2.67	-56.72
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004822125	0	34	-1.0	-54.12	296.39	1.70	-52.42
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004822126	0	32	-1.0	-50.74	286.93	1.66	-49.08
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004822127	0	32	-1.0	-48.07	291.17	1.74	-46.33
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004822128	0	35	-1.0	-53.58	302.35	0.69	-52.89
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004822129	0	39	-1.0	-47.09	301.90	3.76	-43.33
CCC(C)S(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004822130	0	37	-1.0	-57.89	305.26	2.00	-55.89
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(C)CC)O1	REAL250004822131	0	35	-1.0	-50.86	300.99	-0.22	-51.08
CCC(C)S(=O)(=O)[N-]C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004822132	0	31	-1.0	-52.93	290.17	1.91	-51.02
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004822133	0	33	-1.0	-52.46	289.09	-0.08	-52.54
CCC(C)S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004822134	0	36	-1.0	-49.38	291.69	3.19	-46.19
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004822135	0	30	-1.0	-53.10	279.22	1.49	-51.61
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C)S1	REAL250004822136	0	36	-1.0	-48.88	318.53	4.39	-44.49
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004822137	0	37	-1.0	-54.32	302.73	0.32	-54.00
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004822138	0	34	-1.0	-47.60	286.97	2.98	-44.62
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004822139	0	32	-1.0	-57.61	281.08	-1.30	-58.91
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822140	0	35	-1.0	-53.23	309.96	4.76	-48.47
CCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CCOCC1	REAL250004822141	0	41	-1.0	-50.86	322.68	0.77	-50.09
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004822142	0	38	-1.0	-55.50	318.87	3.09	-52.41
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004822143	0	38	-1.0	-62.70	320.78	5.17	-57.53
CCOC(=O)C(C)(C)CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822144	0	41	-1.0	-44.89	333.51	3.43	-41.46
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)SC=N1	REAL250004822145	0	35	-1.0	-56.14	306.16	2.04	-54.10
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004822146	0	33	-1.0	-63.27	295.55	1.28	-61.99
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004822147	0	39	-1.0	-49.69	322.55	4.95	-44.74
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004822148	0	32	-1.0	-47.91	290.24	1.83	-46.08
CCC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004822149	0	33	-1.0	-49.82	290.87	2.61	-47.21
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004822150	0	33	-1.0	-50.19	294.94	1.79	-48.40
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N1	REAL250004822151	0	34	-1.0	-48.13	306.19	1.26	-46.87
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004822152	0	35	-1.0	-65.18	305.51	3.70	-61.48
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004822153	0	37	-1.0	-55.93	316.47	2.93	-53.00
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(C)CC)O1	REAL250004822154	0	38	-1.0	-50.32	322.48	0.55	-49.77
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004822155	0	35	-1.0	-50.49	301.24	2.51	-47.98
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)C2	REAL250004822156	0	34	-1.0	-46.30	303.14	3.60	-42.70
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004822157	0	39	-1.0	-52.46	313.11	1.46	-51.00
CCC(C)S(=O)(=O)[N-]C(=O)CC1=NC=CC=C1OC	REAL250004822158	0	36	-1.0	-57.77	308.37	1.22	-56.55
CCCC(C(=O)[N-]S(=O)(=O)C(C)CC)C1=CC=CC=N1	REAL250004822159	0	41	-1.0	-50.20	335.27	3.92	-46.28
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)CC2	REAL250004822160	0	40	-1.0	-48.02	313.75	4.11	-43.91
CCC(C)S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004822161	0	31	-1.0	-47.56	265.19	0.02	-47.54
CCC(C)S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004822162	0	33	-1.0	-49.70	282.67	2.97	-46.73
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=CN1C	REAL250004822163	0	37	-1.0	-59.55	308.27	3.77	-55.78
CCC(C)S(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004822164	0	30	-1.0	-51.78	282.31	1.65	-50.13
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL250004822165	0	40	-1.0	-47.00	334.26	3.05	-43.95
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004822166	0	36	-1.0	-55.12	298.33	3.51	-51.61
CCC(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004822167	0	39	-1.0	-48.57	302.72	3.74	-44.83
CCC(C)S(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004822168	0	36	-1.0	-53.12	314.14	2.21	-50.91
CCC(C)S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004822169	0	36	-1.0	-53.87	310.13	3.55	-50.32
CCC(C)S(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004822170	0	33	-1.0	-47.96	290.14	2.98	-44.98
CCOC1CC(C(=O)[N-]S(=O)(=O)C(C)CC)C1	REAL250004822171	0	37	-1.0	-52.91	306.80	1.93	-50.98
CCC(C)S(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004822172	0	36	-1.0	-54.08	314.11	2.18	-51.90
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004822173	0	37	-1.0	-57.58	318.45	5.09	-52.49
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004822174	0	37	-1.0	-52.83	317.40	2.87	-49.96
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004822175	0	36	-1.0	-51.11	307.81	3.27	-47.84
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004822176	0	37	-1.0	-48.55	301.64	-0.06	-48.61
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004822177	0	35	-1.0	-47.13	299.79	3.39	-43.74
CCC(C)S(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004822178	0	40	-1.0	-52.18	324.72	3.66	-48.52
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004822179	0	38	-1.0	-49.47	302.89	1.89	-47.58
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004822180	0	40	-1.0	-49.95	309.58	4.55	-45.40
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C1CC1	REAL250004822181	0	39	-1.0	-52.72	326.20	4.21	-48.51
CCC(C)S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004822182	0	40	-1.0	-53.27	314.35	4.26	-49.01
CCC(C)S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004822183	0	37	-1.0	-53.03	299.22	3.92	-49.11
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004822184	0	31	-1.0	-54.76	275.16	0.72	-54.04
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004822185	0	35	-1.0	-54.72	282.83	1.14	-53.58
CCC(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CN(C)N=C1	REAL250004822186	0	39	-1.0	-51.59	326.16	2.70	-48.89
CCC(C)S(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004822187	0	41	-1.0	-48.53	328.34	4.32	-44.21
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004822188	0	37	-1.0	-49.65	292.44	1.61	-48.04
CCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004822189	0	40	-1.0	-53.46	318.95	2.63	-50.83
CCC(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004822190	0	36	-1.0	-53.26	293.85	2.64	-50.62
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004822191	0	33	-1.0	-48.50	298.50	2.10	-46.40
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)CC(F)F	REAL250004822192	0	35	-1.0	-47.13	287.30	3.38	-43.75
CCC(C)S(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004822193	0	39	-1.0	-52.95	310.47	2.71	-50.24
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004822194	0	42	-1.0	-51.77	324.79	4.21	-47.56
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004822195	0	35	-1.0	-52.46	303.96	3.49	-48.97
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC(Cl)=N1	REAL250004822196	0	29	-1.0	-50.92	282.24	1.18	-49.74
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004822197	0	33	-1.0	-60.47	284.93	1.42	-59.05
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CN(C)N=C1	REAL250004822198	0	39	-1.0	-50.34	325.36	2.77	-47.57
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004822199	0	37	-1.0	-52.33	312.93	5.06	-47.27
CCC(C)S(=O)(=O)[N-]C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004822200	0	37	-1.0	-48.01	319.27	4.99	-43.02
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC(C)=C2O1	REAL250004822201	0	38	-1.0	-55.52	320.64	4.47	-51.05
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004822202	0	29	-1.0	-46.59	274.38	1.83	-44.76
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822203	0	44	-1.0	-50.14	341.17	4.71	-45.43
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)CC(C)C	REAL250004822204	0	41	-1.0	-50.08	319.52	3.97	-46.11
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(C)=O)S1	REAL250004822205	0	31	-1.0	-47.32	293.61	0.89	-46.43
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004822206	0	38	-1.0	-50.35	302.44	2.64	-47.71
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004822207	0	37	-1.0	-60.96	308.07	2.40	-58.56
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004822208	0	33	-1.0	-49.13	279.24	1.89	-47.24
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004822209	0	39	-1.0	-47.48	309.58	1.71	-45.77
CCCCCCOC(C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822210	0	45	-1.0	-52.20	365.58	4.76	-47.44
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004822211	0	36	-1.0	-53.74	291.94	3.27	-50.47
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)CC)=N1	REAL250004822212	0	35	-1.0	-57.19	300.53	2.61	-54.58
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004822213	0	35	-1.0	-57.89	296.91	2.35	-55.54
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004822214	0	34	-1.0	-55.05	299.40	1.58	-53.47
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004822215	0	40	-1.0	-53.03	326.85	5.52	-47.51
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=C(C)N=CS1	REAL250004822216	0	35	-1.0	-48.15	309.94	2.23	-45.92
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004822217	0	38	-1.0	-55.75	317.41	4.60	-51.15
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004822218	0	33	-1.0	-48.05	286.08	2.95	-45.10
CCC(C)S(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=N1	REAL250004822219	0	36	-1.0	-56.17	311.27	1.81	-54.36
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1CCCC2	REAL250004822220	0	40	-1.0	-63.79	326.42	3.10	-60.69
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)CC)CCCC1	REAL250004822221	0	40	-1.0	-50.97	317.14	4.72	-46.25
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004822222	0	34	-1.0	-54.81	299.24	0.10	-54.71
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)OC)C1	REAL250004822223	0	39	-1.0	-56.59	322.58	3.25	-53.34
CCCN1CC(C(=O)[N-]S(=O)(=O)C(C)CC)CC1=O	REAL250004822224	0	40	-1.0	-46.46	330.66	2.32	-44.14
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004822225	0	29	-1.0	-44.80	264.26	1.84	-42.96
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004822226	0	35	-1.0	-51.08	283.21	3.44	-47.64
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(Cl)C=C1C	REAL250004822227	0	32	-1.0	-45.00	290.50	2.35	-42.65
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CCC1	REAL250004822228	0	40	-1.0	-56.03	332.64	3.43	-52.60
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004822229	0	40	-1.0	-50.88	334.02	5.78	-45.10
CCCC1=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=CN1	REAL250004822230	0	37	-1.0	-58.34	309.89	2.93	-55.41
CCC(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004822231	0	39	-1.0	-51.90	312.14	3.20	-48.70
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=N1	REAL250004822232	0	36	-1.0	-51.84	317.24	-0.77	-52.61
CCC(C)S(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004822233	0	32	-1.0	-53.19	287.26	3.08	-50.11
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C(=O)OC(C)(C)C	REAL250004822234	0	41	-1.0	-55.12	332.04	4.10	-51.02
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004822235	0	37	-1.0	-50.54	294.31	3.90	-46.64
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL250004822236	0	41	-1.0	-55.27	334.97	3.50	-51.77
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004822237	0	33	-1.0	-50.59	283.82	3.77	-46.82
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004822238	0	33	-1.0	-61.94	288.05	2.73	-59.21
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004822239	0	30	-1.0	-50.00	266.13	2.36	-47.64
CCC(C)S(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004822240	0	38	-1.0	-54.99	322.17	4.56	-50.43
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1Cl	REAL250004822241	0	33	-1.0	-59.73	300.34	1.71	-58.02
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004822242	0	37	-1.0	-46.43	303.46	1.24	-45.19
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N(CC)C1	REAL250004822243	0	40	-1.0	-46.28	324.93	2.22	-44.06
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004822244	0	36	-1.0	-48.41	301.96	2.11	-46.30
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C(C)C=CC=C12	REAL250004822245	0	36	-1.0	-57.69	312.18	4.01	-53.68
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004822246	0	39	-1.0	-48.79	296.62	3.56	-45.23
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)CC)N=N1	REAL250004822247	0	36	-1.0	-52.79	317.88	1.48	-51.31
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004822248	0	34	-1.0	-54.28	299.40	1.59	-52.69
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004822249	0	36	-1.0	-50.68	293.54	3.33	-47.35
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004822250	0	30	-1.0	-49.12	275.58	2.68	-46.44
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)CC)CCOCC1	REAL250004822251	0	41	-1.0	-47.99	319.04	2.98	-45.01
CCC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1COC	REAL250004822252	0	33	-1.0	-50.59	292.55	0.07	-50.52
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004822253	0	40	-1.0	-50.86	316.67	4.33	-46.53
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004822254	0	37	-1.0	-50.60	300.37	3.84	-46.76
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004822255	0	33	-1.0	-57.31	287.99	0.53	-56.78
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004822256	0	33	-1.0	-60.70	287.81	1.63	-59.07
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004822257	0	37	-1.0	-51.52	303.69	3.96	-47.56
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004822258	0	38	-1.0	-61.71	313.60	4.29	-57.42
CCC(C)S(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004822259	0	37	-1.0	-49.39	308.48	1.77	-47.62
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004822260	0	38	-1.0	-47.50	314.98	3.34	-44.16
CCC(C)S(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004822261	0	33	-1.0	-43.21	295.31	3.22	-39.99
CCC(C)S(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004822262	0	36	-1.0	-56.47	312.54	3.48	-52.99
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2CC(C)CCN2N=C1	REAL250004822263	0	40	-1.0	-54.78	326.88	3.02	-51.76
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC2=CC=C(F)C=C12	REAL250004822264	0	33	-1.0	-57.29	297.16	3.41	-53.88
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC(C)C	REAL250004822265	0	39	-1.0	-49.93	322.39	3.63	-46.30
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC(C)=N1	REAL250004822266	0	37	-1.0	-50.14	317.43	2.49	-47.65
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004822267	0	43	-1.0	-49.87	332.59	5.16	-44.71
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004822268	0	35	-1.0	-59.32	299.01	-0.01	-59.33
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)CCC=C(C)C	REAL250004822269	0	45	-1.0	-48.06	354.95	5.47	-42.59
CCC(C)S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004822270	0	33	-1.0	-59.06	287.05	1.46	-57.60
CCC(C)S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004822271	0	33	-1.0	-46.34	275.54	2.62	-43.72
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004822272	0	35	-1.0	-58.24	299.16	3.51	-54.73
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)CC)N=N1	REAL250004822273	0	33	-1.0	-53.44	296.37	0.72	-52.72
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004822274	0	36	-1.0	-53.38	307.49	1.29	-52.09
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004822275	0	42	-1.0	-51.34	334.70	4.65	-46.69
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC2=CC=CC=C21	REAL250004822276	0	40	-1.0	-52.04	326.75	5.25	-46.79
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(C(=O)OC)(C1)C2	REAL250004822277	0	37	-1.0	-49.89	318.35	3.25	-46.64
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1C	REAL250004822278	0	39	-1.0	-53.82	325.12	2.74	-51.08
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004822279	0	32	-1.0	-48.67	290.54	2.22	-46.45
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004822280	0	42	-1.0	-55.85	338.79	5.43	-50.42
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004822281	0	37	-1.0	-55.49	311.84	5.21	-50.28
CCC(C)S(=O)(=O)[N-]C(=O)CN1N=C(C)N(C)C1=O	REAL250004822282	0	36	-1.0	-63.64	314.64	2.02	-61.62
CCC(C)S(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004822283	0	38	-1.0	-54.90	319.26	3.68	-51.22
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004822284	0	31	-1.0	-50.67	277.82	1.47	-49.20
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004822285	0	45	-1.0	-48.80	338.88	5.06	-43.74
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N(C)C)C=N1	REAL250004822286	0	36	-1.0	-56.07	307.86	0.83	-55.24
CCC(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004822287	0	36	-1.0	-50.85	304.80	3.14	-47.71
CCC(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004822288	0	36	-1.0	-54.70	306.42	4.19	-50.51
CCC(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004822289	0	36	-1.0	-52.18	304.75	3.13	-49.05
CCC(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004822290	0	34	-1.0	-53.17	292.10	3.30	-49.87
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004822291	0	39	-1.0	-50.28	307.79	3.85	-46.43
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004822292	0	35	-1.0	-52.65	303.61	3.60	-49.05
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004822293	0	37	-1.0	-58.71	308.49	2.73	-55.98
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004822294	0	43	-1.0	-51.05	333.52	5.00	-46.05
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004822295	0	40	-1.0	-50.65	325.17	5.35	-45.30
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004822296	0	37	-1.0	-51.89	304.96	4.23	-47.66
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004822297	0	38	-1.0	-50.95	298.12	3.97	-46.98
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004822298	0	36	-1.0	-44.55	302.58	3.61	-40.94
CCC(C)S(=O)(=O)[N-]C(=O)CC1=NN(CC)C=C1	REAL250004822299	0	36	-1.0	-59.28	308.58	2.32	-56.96
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1SC	REAL250004822300	0	33	-1.0	-59.16	293.34	2.14	-57.02
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CN2CCCCC2=N1	REAL250004822301	0	40	-1.0	-62.94	328.02	4.00	-58.94
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(SC)=N1	REAL250004822302	0	33	-1.0	-53.75	301.74	2.36	-51.39
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O	REAL250004822303	0	39	-1.0	-58.68	320.88	0.46	-58.22
CCC(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004822304	0	40	-1.0	-51.49	317.49	4.68	-46.81
CCC(C)S(=O)(=O)[N-]C(=O)CC(OC)C(F)(F)F	REAL250004822305	0	33	-1.0	-44.63	292.78	1.54	-43.09
CCC(C)S(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004822306	0	37	-1.0	-48.69	317.83	3.83	-44.86
CCC(C)S(=O)(=O)[N-]C(=O)CN1C=NC(C(N)=O)=N1	REAL250004822307	0	33	-1.0	-61.87	297.85	-1.46	-63.33
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004822308	0	37	-1.0	-54.64	317.83	0.74	-53.90
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(OC)=C1	REAL250004822309	0	35	-1.0	-47.93	312.27	2.83	-45.10
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2C=N1	REAL250004822310	0	36	-1.0	-69.06	310.61	4.86	-64.20
CCC(C)S(=O)(=O)[N-]C(=O)CC1(C#N)CCCCC1	REAL250004822311	0	40	-1.0	-54.47	317.48	3.59	-50.88
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC(F)(F)F	REAL250004822312	0	35	-1.0	-44.07	292.96	2.77	-41.30
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004822313	0	37	-1.0	-51.29	309.88	3.36	-47.93
CCC(C)S(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004822314	0	38	-1.0	-48.39	306.57	2.20	-46.19
CCC(C)S(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004822315	0	39	-1.0	-51.14	308.37	3.60	-47.54
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004822316	0	33	-1.0	-57.79	295.67	0.77	-57.02
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822317	0	40	-1.0	-59.64	331.52	2.17	-57.47
CCC(C)S(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004822318	0	37	-1.0	-54.92	316.53	3.27	-51.65
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004822319	0	38	-1.0	-55.18	310.52	3.17	-52.01
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004822320	0	34	-1.0	-45.64	297.27	3.54	-42.10
CCC(C)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004822321	0	34	-1.0	-50.49	294.51	3.03	-47.46
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004822322	0	30	-1.0	-51.70	269.73	1.60	-50.10
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C2=NOC=C2)OC=N1	REAL250004822323	0	32	-1.0	-66.15	290.08	-0.96	-67.11
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004822324	0	39	-1.0	-54.91	319.25	4.77	-50.14
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)N1C=CC(C)=N1	REAL250004822325	0	39	-1.0	-49.03	323.91	2.70	-46.33
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004822326	0	37	-1.0	-50.59	294.03	3.80	-46.79
CCC(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004822327	0	38	-1.0	-51.36	322.53	3.49	-47.87
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004822328	0	33	-1.0	-54.16	290.62	3.93	-50.23
CCC(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004822329	0	38	-1.0	-51.25	305.41	1.09	-50.16
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004822330	0	38	-1.0	-55.32	316.37	3.21	-52.11
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004822331	0	33	-1.0	-49.70	289.94	3.18	-46.52
CCC(C)S(=O)(=O)[N-]C(=O)CCOCCCOC	REAL250004822332	0	40	-1.0	-47.30	335.48	0.61	-46.69
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(COC)=C1	REAL250004822333	0	36	-1.0	-51.99	312.72	1.03	-50.96
CCC(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004822334	0	33	-1.0	-52.05	286.32	2.47	-49.58
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004822335	0	34	-1.0	-57.58	290.22	2.49	-55.09
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822336	0	38	-1.0	-48.13	311.74	3.52	-44.61
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004822337	0	33	-1.0	-45.68	284.15	0.14	-45.54
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004822338	0	38	-1.0	-61.19	310.74	4.23	-56.96
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004822339	0	37	-1.0	-53.49	311.61	5.21	-48.28
CCC(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004822340	0	40	-1.0	-53.32	309.08	3.59	-49.73
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1C	REAL250004822341	0	40	-1.0	-52.43	330.76	5.58	-46.85
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004822342	0	38	-1.0	-54.30	317.41	4.11	-50.19
CCC(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCCCC1	REAL250004822343	0	43	-1.0	-53.72	330.41	4.23	-49.49
CCC(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004822344	0	36	-1.0	-48.98	305.15	3.18	-45.80
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)CC2=C1	REAL250004822345	0	38	-1.0	-53.12	319.28	3.70	-49.42
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004822346	0	43	-1.0	-50.88	331.18	4.90	-45.98
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(COC)=CS1	REAL250004822347	0	34	-1.0	-54.14	309.11	1.76	-52.38
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1CC	REAL250004822348	0	37	-1.0	-54.93	295.25	2.83	-52.10
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004822349	0	40	-1.0	-49.84	314.80	2.30	-47.54
CCC(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004822350	0	34	-1.0	-54.67	292.58	0.59	-54.08
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004822351	0	33	-1.0	-54.01	291.83	0.83	-53.18
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004822352	0	37	-1.0	-51.96	303.76	3.99	-47.97
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004822353	0	33	-1.0	-46.97	287.16	2.87	-44.10
CCC(C)S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004822354	0	30	-1.0	-57.24	272.37	1.23	-56.01
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004822355	0	40	-1.0	-50.58	316.04	4.09	-46.49
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004822356	0	40	-1.0	-49.98	326.38	2.56	-47.42
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004822357	0	29	-1.0	-60.66	263.04	1.27	-59.39
CCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CCCCC1	REAL250004822358	0	43	-1.0	-52.57	330.81	3.13	-49.44
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCCN12	REAL250004822359	0	40	-1.0	-54.70	317.08	3.83	-50.87
CCC(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1C	REAL250004822360	0	42	-1.0	-50.08	338.83	5.43	-44.65
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C(F)F)O1	REAL250004822361	0	33	-1.0	-49.06	297.78	2.75	-46.31
CCC(C)S(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004822362	0	34	-1.0	-50.20	288.23	0.12	-50.08
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004822363	0	35	-1.0	-53.30	295.60	1.01	-52.29
CCC(C)S(=O)(=O)[N-]C(=O)CC1(C#N)CCOCC1	REAL250004822364	0	38	-1.0	-51.90	309.04	1.27	-50.63
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004822365	0	36	-1.0	-48.15	303.84	3.16	-44.99
CCC(C)S(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004822366	0	43	-1.0	-51.88	321.11	4.94	-46.94
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004822367	0	31	-1.0	-46.61	279.19	1.20	-45.41
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004822368	0	43	-1.0	-50.07	337.87	5.30	-44.77
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=N1	REAL250004822369	0	31	-1.0	-52.60	288.16	2.25	-50.35
CCCC(OCC)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822370	0	39	-1.0	-51.48	322.07	3.26	-48.22
CCC(C)S(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004822371	0	38	-1.0	-51.44	311.31	5.39	-46.05
CCOC(C(=O)[N-]S(=O)(=O)C(C)CC)C1CC1	REAL250004822372	0	37	-1.0	-53.41	309.13	3.46	-49.95
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(SC)O1	REAL250004822373	0	34	-1.0	-51.80	306.06	2.82	-48.98
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004822374	0	31	-1.0	-52.31	285.20	3.28	-49.03
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004822375	0	39	-1.0	-55.49	322.82	5.02	-50.47
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004822376	0	34	-1.0	-52.82	296.47	2.32	-50.50
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004822377	0	38	-1.0	-47.45	314.95	3.15	-44.30
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004822378	0	32	-1.0	-52.37	290.30	2.61	-49.76
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004822379	0	29	-1.0	-54.09	268.50	0.87	-53.22
CCC(C)S(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1C	REAL250004822380	0	40	-1.0	-54.80	335.44	4.66	-50.14
CCC(C)S(=O)(=O)[N-]C(=O)COCC1=CC=CC(C)=C1	REAL250004822381	0	40	-1.0	-53.62	340.68	4.63	-48.99
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004822382	0	29	-1.0	-48.43	257.21	-2.70	-51.13
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004822383	0	32	-1.0	-59.36	293.05	2.55	-56.81
CCC(C)S(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004822384	0	33	-1.0	-57.93	299.84	1.98	-55.95
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CN2C=CN=C12	REAL250004822385	0	36	-1.0	-63.02	310.45	4.56	-58.46
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004822386	0	40	-1.0	-51.01	318.36	4.53	-46.48
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822387	0	36	-1.0	-49.61	304.18	2.85	-46.76
CCC(C)S(=O)(=O)[N-]C(=O)COCC1=CC=C(C)C=C1	REAL250004822388	0	40	-1.0	-53.57	340.68	4.64	-48.93
CCC(C)S(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004822389	0	33	-1.0	-49.45	286.71	3.26	-46.19
CCC(C)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004822389	1	34	0.0	-44.33	289.08	3.74	-40.59
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1C	REAL250004822390	0	37	-1.0	-54.58	306.66	3.12	-51.46
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)C(C)CC)=C1	REAL250004822391	0	36	-1.0	-67.74	308.23	1.78	-65.96
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004822392	0	30	-1.0	-47.47	275.90	1.73	-45.74
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004822393	0	39	-1.0	-51.30	327.61	5.01	-46.29
CCOC1(C(=O)[N-]S(=O)(=O)C(C)CC)CCC1	REAL250004822394	0	37	-1.0	-50.55	301.54	1.91	-48.64
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1CC	REAL250004822395	0	33	-1.0	-47.93	297.89	2.60	-45.33
CCCCC(C(=O)[N-]S(=O)(=O)C(C)CC)C(C)C	REAL250004822396	0	44	-1.0	-49.18	337.60	5.16	-44.02
CCC(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004822397	0	37	-1.0	-51.94	304.05	2.90	-49.04
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004822398	0	40	-1.0	-50.48	318.56	4.56	-45.92
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC(F)=CC=C21	REAL250004822399	0	37	-1.0	-48.70	309.33	5.02	-43.68
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004822400	0	30	-1.0	-58.89	281.61	1.27	-57.62
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(OC)C=C1	REAL250004822401	0	38	-1.0	-52.74	324.36	3.52	-49.22
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004822402	0	27	-1.0	-52.07	267.33	2.53	-49.54
CCC(C)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CS1	REAL250004822403	0	34	-1.0	-49.69	303.55	4.01	-45.68
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004822404	0	35	-1.0	-54.64	303.20	0.98	-53.66
CCOCCOCCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822405	0	43	-1.0	-53.50	357.29	1.73	-51.77
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(SC)=C1	REAL250004822406	0	34	-1.0	-51.25	309.40	3.02	-48.23
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(NC(C)=O)=C1	REAL250004822407	0	36	-1.0	-54.51	315.37	1.68	-52.83
CCC(C)S(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004822408	0	33	-1.0	-53.27	286.99	1.61	-51.66
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004822409	0	33	-1.0	-55.26	294.50	3.49	-51.77
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC(OC)=NO1	REAL250004822410	0	36	-1.0	-46.15	314.35	0.09	-46.06
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004822411	0	36	-1.0	-51.18	312.11	3.37	-47.81
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004822412	0	32	-1.0	-50.04	294.35	2.57	-47.47
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004822413	0	27	-1.0	-52.62	267.29	2.45	-50.17
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004822414	0	41	-1.0	-52.75	329.91	2.97	-49.78
CCC(C)S(=O)(=O)[N-]C(=O)CC(CC)C(C)(C)C	REAL250004822415	0	44	-1.0	-48.59	326.65	4.02	-44.57
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822416	0	36	-1.0	-49.52	303.01	4.47	-45.05
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(COC)SC=C1	REAL250004822417	0	34	-1.0	-54.50	304.20	1.75	-52.75
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004822418	0	37	-1.0	-57.83	316.10	4.84	-52.99
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2CCC(C)CC2=N1	REAL250004822419	0	40	-1.0	-61.09	328.81	3.71	-57.38
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004822420	0	39	-1.0	-46.82	315.76	4.06	-42.76
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C)=C1	REAL250004822421	0	40	-1.0	-52.77	334.35	5.73	-47.04
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004822422	0	30	-1.0	-51.41	279.45	2.08	-49.33
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004822423	0	29	-1.0	-50.62	267.50	-1.46	-52.08
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=C(C)S1	REAL250004822424	0	33	-1.0	-51.79	302.23	2.18	-49.61
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004822425	0	32	-1.0	-52.93	283.62	2.15	-50.78
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004822426	0	36	-1.0	-49.06	316.60	-1.26	-50.32
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004822427	0	35	-1.0	-60.07	298.92	0.74	-59.33
CCOC(C(=O)[N-]S(=O)(=O)C(C)CC)C(C)C	REAL250004822428	0	39	-1.0	-52.25	313.62	3.40	-48.85
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004822429	0	39	-1.0	-46.45	309.62	0.92	-45.53
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004822430	0	36	-1.0	-46.15	290.80	0.35	-45.80
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822431	0	32	-1.0	-47.93	280.38	1.76	-46.17
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004822432	0	34	-1.0	-50.39	297.17	3.31	-47.08
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004822433	0	35	-1.0	-67.84	299.01	-1.14	-68.98
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)NC(C)=O	REAL250004822434	0	36	-1.0	-46.91	297.68	-0.16	-47.07
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1F	REAL250004822435	0	33	-1.0	-57.86	293.76	3.88	-53.98
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](CC(C)C)NC(C)=O	REAL250004822436	0	42	-1.0	-60.11	336.27	2.33	-57.78
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=C(C)C=CC2=N1	REAL250004822437	0	36	-1.0	-61.26	312.54	4.07	-57.19
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004822438	0	32	-1.0	-56.25	295.51	2.56	-53.69
CCC(C)S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004822439	0	32	-1.0	-48.40	276.94	-0.05	-48.45
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004822440	0	33	-1.0	-61.77	288.08	3.43	-58.34
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CCC1	REAL250004822441	0	40	-1.0	-50.27	327.08	4.04	-46.23
CCC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004822442	0	35	-1.0	-48.69	300.26	2.35	-46.34
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004822443	0	33	-1.0	-52.92	292.55	3.46	-49.46
CCC(C)S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004822444	0	37	-1.0	-53.11	294.37	3.80	-49.31
CCC(C)S(=O)(=O)[N-]C(=O)C1CC1(C)Br	REAL250004822445	0	30	-1.0	-49.40	273.26	2.71	-46.69
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004822446	0	33	-1.0	-47.42	279.95	2.70	-44.72
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCCO1	REAL250004822447	0	43	-1.0	-48.10	330.02	2.88	-45.22
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=CC=C21	REAL250004822448	0	36	-1.0	-62.73	312.15	2.94	-59.79
CCC(C)S(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004822449	0	40	-1.0	-52.09	312.71	2.68	-49.41
CCC(C)S(=O)(=O)[N-]C(=O)CN1CC(=O)N(C)C1=O	REAL250004822450	0	35	-1.0	-53.12	307.57	0.64	-52.48
CCC(C)S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004822451	0	38	-1.0	-50.93	301.92	1.76	-49.17
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822452	0	36	-1.0	-53.78	293.08	2.04	-51.74
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004822453	0	31	-1.0	-53.56	289.83	2.22	-51.34
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004822454	0	30	-1.0	-54.19	280.43	2.12	-52.07
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004822455	0	37	-1.0	-51.95	303.76	4.16	-47.79
CCC(C)S(=O)(=O)[N-]C(=O)CCCCCCSC	REAL250004822456	0	42	-1.0	-49.20	355.51	5.05	-44.15
CCC(C)S(=O)(=O)[N-]C(=O)C=CSC1=CC=CC=C1	REAL250004822457	0	35	-1.0	-52.26	320.25	4.75	-47.51
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004822458	0	37	-1.0	-66.95	302.74	2.48	-64.47
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004822459	0	34	-1.0	-50.88	303.67	4.02	-46.86
CCC(C)S(=O)(=O)[N-]C(=O)CC1=C2CCCCN2N=C1	REAL250004822460	0	40	-1.0	-54.31	328.75	3.09	-51.22
CCC(C)S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004822461	0	34	-1.0	-48.18	283.00	0.83	-47.35
CCC(C)S(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004822462	0	37	-1.0	-51.40	297.51	4.20	-47.20
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004822463	0	37	-1.0	-51.98	298.46	3.75	-48.23
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004822464	0	40	-1.0	-53.60	305.77	3.85	-49.75
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1C	REAL250004822465	0	36	-1.0	-50.06	302.09	1.28	-48.78
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004822466	0	38	-1.0	-56.82	319.49	4.31	-52.51
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(F)(F)CC1	REAL250004822467	0	39	-1.0	-45.92	311.43	3.67	-42.25
CCC(C)S(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004822468	0	36	-1.0	-46.49	296.51	2.44	-44.05
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=C1	REAL250004822469	0	37	-1.0	-50.76	322.02	0.71	-50.05
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(OC)=C1C	REAL250004822470	0	40	-1.0	-54.71	327.81	3.76	-50.95
CCC(C)S(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004822471	0	40	-1.0	-50.07	332.51	5.57	-44.50
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004822472	0	33	-1.0	-63.00	285.99	1.61	-61.39
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004822473	0	37	-1.0	-47.90	297.00	1.42	-46.48
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004822474	0	38	-1.0	-50.77	288.62	3.63	-47.14
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C	REAL250004822475	0	36	-1.0	-53.92	306.47	2.23	-51.69
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004822476	0	33	-1.0	-46.59	300.61	2.20	-44.39
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004822477	0	32	-1.0	-54.50	291.84	2.24	-52.26
CCOC(C(=O)[N-]S(=O)(=O)C(C)CC)C1CCOC1	REAL250004822478	0	41	-1.0	-50.80	332.43	2.09	-48.71
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004822479	0	44	-1.0	-49.85	322.87	3.80	-46.05
CCC(C)S(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004822480	0	40	-1.0	-51.20	340.86	5.87	-45.33
CCC(C)S(=O)(=O)[N-]C(=O)C1(CC)CCNC1=O	REAL250004822481	0	37	-1.0	-49.75	292.95	0.00	-49.75
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=C(OC)C=C1F	REAL250004822482	0	33	-1.0	-57.39	292.55	0.54	-56.85
CCC(C)S(=O)(=O)[N-]C(=O)C(C)CN1C=CC(C)=N1	REAL250004822483	0	39	-1.0	-49.26	328.76	3.03	-46.23
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004822484	0	37	-1.0	-68.66	313.19	3.63	-65.03
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004822485	0	32	-1.0	-57.21	283.64	1.91	-55.30
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004822486	0	32	-1.0	-44.56	280.05	1.87	-42.69
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)C(C)CC)C1	REAL250004822487	0	41	-1.0	-52.21	337.85	3.36	-48.85
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004822488	0	28	-1.0	-46.77	266.18	1.54	-45.23
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004822489	0	30	-1.0	-50.46	279.41	0.92	-49.54
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)CC)S1	REAL250004822490	0	36	-1.0	-52.74	318.64	4.40	-48.34
CCOCCCCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822491	0	42	-1.0	-50.44	344.81	3.07	-47.37
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004822492	0	37	-1.0	-57.48	305.05	3.01	-54.47
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C1CC1	REAL250004822493	0	40	-1.0	-55.89	337.98	3.80	-52.09
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004822494	0	41	-1.0	-48.12	310.16	2.58	-45.54
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004822495	0	32	-1.0	-47.21	283.95	4.22	-42.99
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004822496	0	35	-1.0	-60.52	303.73	3.50	-57.02
CCOC(C(=O)[N-]S(=O)(=O)C(C)CC)C1CCCC1	REAL250004822497	0	43	-1.0	-52.81	342.46	4.63	-48.18
CCC(C)S(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004822498	0	37	-1.0	-52.17	304.62	4.20	-47.97
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1	REAL250004822499	0	36	-1.0	-52.89	304.16	2.10	-50.79
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004822500	0	37	-1.0	-52.12	319.64	3.22	-48.90
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(CCC#N)N=C1	REAL250004822501	0	37	-1.0	-52.70	325.03	2.59	-50.11
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004822502	0	33	-1.0	-55.57	288.39	1.23	-54.34
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)CC)N=C1	REAL250004822503	0	38	-1.0	-55.96	321.39	3.49	-52.47
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004822504	0	38	-1.0	-56.22	300.49	2.68	-53.54
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CN=C1SC	REAL250004822505	0	32	-1.0	-55.51	291.73	0.54	-54.97
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004822506	0	33	-1.0	-53.09	292.78	0.54	-52.55
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004822507	0	32	-1.0	-52.32	282.43	-0.70	-53.02
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004822508	0	37	-1.0	-64.80	304.17	2.54	-62.26
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC1CC	REAL250004822509	0	42	-1.0	-52.68	321.11	4.23	-48.45
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004822510	0	33	-1.0	-57.43	295.31	2.15	-55.28
CCC(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)S1	REAL250004822511	0	36	-1.0	-50.39	315.30	4.15	-46.24
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004822512	0	32	-1.0	-53.02	284.87	2.16	-50.86
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(CC)N=C1	REAL250004822513	0	40	-1.0	-53.20	332.40	3.50	-49.70
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004822514	0	34	-1.0	-55.90	300.46	4.25	-51.65
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004822515	0	34	-1.0	-49.74	301.35	4.28	-45.46
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)N=C1C	REAL250004822516	0	40	-1.0	-45.94	332.12	2.87	-43.07
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004822517	0	33	-1.0	-54.64	287.38	3.16	-51.48
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004822518	0	34	-1.0	-63.74	283.78	0.18	-63.56
CCC(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004822519	0	33	-1.0	-50.73	280.71	-1.51	-52.24
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC(C)=NO2)CC1	REAL250004822520	0	36	-1.0	-48.22	306.17	3.55	-44.67
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004822521	0	32	-1.0	-60.12	283.53	1.50	-58.62
CCC(C)S(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004822522	0	39	-1.0	-53.53	316.59	0.11	-53.42
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004822523	0	43	0.0	-58.23	319.66	3.59	-54.64
CCC(C)S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004822524	0	35	-1.0	-53.32	300.47	4.46	-48.86
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004822525	0	30	-1.0	-58.17	281.36	2.91	-55.26
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CO1	REAL250004822526	0	43	-1.0	-53.02	335.92	3.67	-49.35
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004822527	0	38	-1.0	-46.73	302.54	3.22	-43.51
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004822528	0	37	-1.0	-49.93	293.20	3.75	-46.18
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C=C1	REAL250004822529	0	37	-1.0	-58.67	308.40	3.93	-54.74
CCC(C)S(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004822530	0	35	-1.0	-62.01	308.60	2.49	-59.52
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C(C)C	REAL250004822531	0	40	-1.0	-48.71	319.67	2.13	-46.58
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004822532	0	33	-1.0	-51.52	281.51	2.65	-48.87
CCC(C)S(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004822533	0	40	-1.0	-48.99	309.67	2.96	-46.03
CCC(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004822534	0	34	-1.0	-48.09	286.15	-0.80	-48.89
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC	REAL250004822535	0	36	-1.0	-58.91	303.56	2.54	-56.37
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004822536	0	31	-1.0	-52.28	285.05	3.17	-49.11
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=N1	REAL250004822537	0	32	-1.0	-52.65	295.22	2.57	-50.08
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC(C(C)(C)C)=N1	REAL250004822538	0	38	-1.0	-54.05	323.42	0.17	-53.88
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004822539	0	37	-1.0	-49.81	309.51	4.51	-45.30
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CC(C)(C)CO1	REAL250004822540	0	43	-1.0	-50.50	343.18	2.91	-47.59
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004822541	0	43	-1.0	-52.22	345.92	5.08	-47.14
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004822542	0	38	-1.0	-42.06	283.35	3.42	-38.64
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004822543	0	38	-1.0	-48.97	309.78	2.47	-46.50
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004822544	0	30	-1.0	-60.43	281.41	2.84	-57.59
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(CC(C)C)C=C1	REAL250004822545	0	39	-1.0	-59.98	324.97	3.21	-56.77
CCC(C)S(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004822546	0	42	-1.0	-49.20	349.19	6.05	-43.15
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004822547	0	40	-1.0	-54.39	321.53	2.81	-51.58
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004822548	0	37	-1.0	-50.86	299.86	1.22	-49.64
CCC(C)S(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004822549	0	39	-1.0	-48.85	323.39	0.39	-48.46
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1CC	REAL250004822550	0	40	-1.0	-50.98	334.23	4.17	-46.81
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2N=CC(C)=CN2N=C1	REAL250004822551	0	35	-1.0	-65.14	307.56	2.57	-62.57
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004822552	0	41	-1.0	-56.55	328.80	3.69	-52.86
C=C1CCC(C(=O)[N-]S(=O)(=O)C(C)CC)CC1	REAL250004822553	0	37	-1.0	-49.91	299.54	3.70	-46.21
CCC(C)S(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004822554	0	41	-1.0	-50.41	323.76	2.74	-47.67
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004822555	0	40	-1.0	-49.90	305.55	4.10	-45.80
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004822556	0	37	-1.0	-53.33	306.32	3.12	-50.21
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004822557	0	34	-1.0	-51.21	292.96	2.93	-48.28
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004822558	0	32	-1.0	-45.43	280.43	1.89	-43.54
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004822559	0	37	-1.0	-50.55	293.12	2.39	-48.16
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004822560	0	37	-1.0	-48.74	313.61	4.03	-44.71
CCC(C)S(=O)(=O)[N-]C(=O)CC1=C(C)N=C(C)S1	REAL250004822561	0	35	-1.0	-50.41	311.04	2.19	-48.22
CCC(C)S(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004822562	0	36	-1.0	-53.21	312.03	2.27	-50.94
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1CC	REAL250004822563	0	34	-1.0	-52.42	301.97	4.37	-48.05
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2=NNC=C2C1C	REAL250004822564	0	40	-1.0	-50.77	321.08	2.26	-48.51
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004822565	0	37	-1.0	-51.46	295.20	3.94	-47.52
CCC(C)S(=O)(=O)[N-]C(=O)C1(OC)CCSC1	REAL250004822566	0	35	-1.0	-45.64	293.51	1.28	-44.36
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004822567	0	32	-1.0	-52.05	285.99	2.08	-49.97
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822568	0	39	-1.0	-59.90	323.68	3.42	-56.48
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004822569	0	43	-1.0	-52.40	332.78	5.30	-47.10
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004822570	0	33	-1.0	-56.14	289.34	2.34	-53.80
CCC(C)S(=O)(=O)[N-]C(=O)C1=NNC2=C1CC(C)CC2	REAL250004822571	0	40	-1.0	-60.38	325.80	2.40	-57.98
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2CC(C)CCC2=NN1	REAL250004822571	1	40	-1.0	-50.32	325.52	2.37	-47.95
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822572	0	38	-1.0	-51.13	308.46	2.22	-48.91
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004822573	0	37	-1.0	-61.84	305.43	-0.78	-62.62
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004822574	0	37	-1.0	-50.90	297.12	3.64	-47.26
CCC(C)S(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004822575	0	32	-1.0	-56.48	291.64	2.94	-53.54
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004822576	0	40	-1.0	-50.95	333.12	5.81	-45.14
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)=O)=C1	REAL250004822577	0	34	-1.0	-57.51	299.05	1.72	-55.79
CCC(C)S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004822578	0	33	-1.0	-47.74	273.08	2.26	-45.48
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004822579	0	36	-1.0	-62.75	311.09	1.45	-61.30
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C(C)=C1	REAL250004822580	0	38	-1.0	-54.81	320.12	4.23	-50.58
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)C(C2CC2)=C1	REAL250004822581	0	40	-1.0	-61.14	338.37	3.61	-57.53
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004822582	0	34	-1.0	-61.03	298.79	-0.84	-61.87
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004822583	0	35	-1.0	-58.63	306.77	3.51	-55.12
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2NN=C(C)C2=CC=C1	REAL250004822584	0	36	-1.0	-58.13	308.81	2.47	-55.66
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C(C)=C1	REAL250004822585	0	37	-1.0	-47.46	321.46	4.48	-42.98
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822586	0	37	-1.0	-47.74	306.79	2.04	-45.70
CCC(C)S(=O)(=O)[N-]C(=O)C1CN(S(C)(=O)=O)C1	REAL250004822587	0	35	-1.0	-49.92	311.23	-2.00	-51.92
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004822588	0	34	-1.0	-51.30	294.28	1.75	-49.55
CCC(C)S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004822589	0	31	-1.0	-46.28	275.95	0.87	-45.41
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004822590	0	34	-1.0	-60.50	299.49	3.65	-56.85
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004822591	0	37	-1.0	-49.64	296.78	3.84	-45.80
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004822592	0	30	-1.0	-58.49	281.40	2.95	-55.54
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004822593	0	34	-1.0	-68.18	297.49	1.97	-66.21
CCC(C)S(=O)(=O)[N-]C(=O)C1CCOC(C(C)C)C1	REAL250004822594	0	43	-1.0	-50.26	336.99	2.95	-47.31
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004822595	0	38	-1.0	-54.90	310.57	3.12	-51.78
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004822596	0	36	-1.0	-56.88	297.72	3.36	-53.52
CCC(C)S(=O)(=O)[N-]C(=O)C1(OC)CS(=O)(=O)C1	REAL250004822597	0	34	-1.0	-50.15	297.07	-2.74	-52.89
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004822598	0	41	-1.0	-55.94	333.65	4.01	-51.93
CCC(C)S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004822599	0	40	-1.0	-50.05	310.00	4.49	-45.56
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004822600	0	34	-1.0	-49.16	299.47	4.12	-45.04
CCCCC1(C(=O)[N-]S(=O)(=O)C(C)CC)CC1	REAL250004822601	0	39	-1.0	-52.35	319.07	4.39	-47.96
CCC(C)S(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004822602	0	32	-1.0	-57.15	281.18	1.89	-55.26
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(F)=C1OC	REAL250004822603	0	33	-1.0	-50.30	293.51	1.69	-48.61
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=N1	REAL250004822604	0	32	-1.0	-53.43	296.85	2.31	-51.12
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1(C)CC1	REAL250004822605	0	40	-1.0	-52.60	326.54	5.63	-46.97
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004822606	0	44	-1.0	-52.42	321.95	3.78	-48.64
CCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCSCC1	REAL250004822607	0	35	-1.0	-43.52	300.69	2.75	-40.77
CCC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004822608	0	39	-1.0	-49.62	316.05	2.77	-46.85
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004822609	0	32	-1.0	-50.62	281.95	1.88	-48.74
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004822610	0	37	-1.0	-46.08	314.65	1.83	-44.25
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C#N)C=C1C	REAL250004822611	0	37	-1.0	-49.32	323.88	4.33	-44.99
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004822612	0	37	-1.0	-50.20	316.24	2.70	-47.50
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004822613	0	33	-1.0	-59.94	290.52	4.45	-55.49
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004822614	0	33	-1.0	-52.62	293.95	3.47	-49.15
C=CC1(CC(=O)[N-]S(=O)(=O)C(C)CC)CCCCC1	REAL250004822615	0	43	-1.0	-47.73	321.19	4.37	-43.36
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822616	0	36	-1.0	-49.12	312.81	3.11	-46.01
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004822617	0	33	-1.0	-56.70	295.95	4.14	-52.56
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=CC=C2O1	REAL250004822618	0	36	-1.0	-54.93	313.10	4.04	-50.89
CCC(C)S(=O)(=O)[N-]C(=O)CC1=NN(C(C)C)C=C1	REAL250004822619	0	39	-1.0	-59.34	327.27	2.86	-56.48
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004822620	0	37	-1.0	-52.40	312.12	2.76	-49.64
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004822621	0	32	-1.0	-55.05	286.97	1.59	-53.46
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004822622	0	37	-1.0	-51.14	305.84	3.55	-47.59
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=C(C)N=CS1	REAL250004822623	0	33	-1.0	-51.77	299.75	1.99	-49.78
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004822624	0	35	-1.0	-62.63	297.35	3.79	-58.84
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004822625	0	35	-1.0	-51.40	303.32	2.62	-48.78
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004822626	0	42	0.0	-39.35	311.95	3.35	-36.00
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004822626	1	42	0.0	-39.12	311.86	3.33	-35.79
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004822626	1	41	-1.0	-52.80	317.46	1.47	-51.33
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004822627	0	33	-1.0	-48.52	296.25	2.50	-46.02
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1CC	REAL250004822628	0	37	-1.0	-48.02	302.38	1.62	-46.40
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004822629	0	39	-1.0	-51.74	319.03	4.74	-47.00
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004822630	0	32	-1.0	-50.23	285.57	-0.54	-50.77
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004822631	0	32	-1.0	-52.41	285.42	-2.31	-54.72
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004822632	0	32	-1.0	-45.49	284.53	-0.65	-46.14
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004822633	0	35	-1.0	-45.20	287.97	2.67	-42.53
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004822634	0	34	-1.0	-51.14	288.71	1.05	-50.09
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004822635	0	31	-1.0	-49.50	286.67	1.90	-47.60
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004822636	0	30	-1.0	-46.76	286.00	2.22	-44.54
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004822637	0	36	-1.0	-53.07	290.58	3.26	-49.81
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004822638	0	42	-1.0	-52.74	319.20	3.80	-48.94
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004822639	0	35	-1.0	-55.93	295.98	2.47	-53.46
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004822640	0	37	-1.0	-49.23	295.16	1.14	-48.09
CCC(C)S(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004822641	0	34	-1.0	-52.57	314.61	0.18	-52.39
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004822642	0	32	-1.0	-59.12	283.70	1.52	-57.60
CCC(C)S(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004822643	0	41	-1.0	-52.27	311.83	2.60	-49.67
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004822644	0	35	-1.0	-57.66	296.99	2.39	-55.27
CCC(C)S(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004822645	0	43	0.0	-68.37	340.32	3.42	-64.95
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004822646	0	29	-1.0	-41.96	280.23	1.76	-40.20
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004822647	0	37	-1.0	-61.81	308.00	3.11	-58.70
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2N=C(C)N=C2NC=C1	REAL250004822648	0	35	-1.0	-75.39	304.61	1.95	-73.44
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2N=C(C)NC2=NC=C1	REAL250004822648	1	35	-1.0	-64.05	304.78	1.94	-62.11
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004822649	0	37	-1.0	-50.43	313.43	3.36	-47.07
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004822650	0	40	-1.0	-48.23	307.69	1.96	-46.27
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=N1	REAL250004822651	0	34	-1.0	-52.09	301.15	2.21	-49.88
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)OC2	REAL250004822652	0	41	-1.0	-50.31	319.69	2.41	-47.90
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004822653	0	42	-1.0	-51.34	321.15	4.15	-47.19
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=NS1	REAL250004822654	0	34	-1.0	-43.91	302.82	1.48	-42.43
CCC(C)S(=O)(=O)[N-]C(=O)C1(CC(C)C)COC1	REAL250004822655	0	40	-1.0	-50.86	313.31	1.80	-49.06
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004822656	0	40	-1.0	-55.73	329.11	5.59	-50.14
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004822657	0	32	-1.0	-62.19	281.05	0.25	-61.94
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004822658	0	35	-1.0	-47.41	303.34	2.68	-44.73
CCC(C)S(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004822659	0	42	-1.0	-51.19	327.71	4.34	-46.85
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004822660	0	43	-1.0	-50.41	337.74	4.86	-45.55
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004822661	0	45	-1.0	-51.26	341.77	4.71	-46.55
CCC(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004822662	0	44	-1.0	-49.50	330.93	4.78	-44.72
CCC(C)S(=O)(=O)[N-]C(=O)C1C2CCC(C2)C1(C)C	REAL250004822663	0	43	-1.0	-52.45	319.44	4.39	-48.06
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004822664	0	37	-1.0	-58.08	319.35	0.46	-57.62
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004822665	0	31	-1.0	-49.57	273.44	0.65	-48.92
CCC(C)S(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004822666	0	33	-1.0	-49.58	284.40	-0.98	-50.56
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C(C)CC)CCC1	REAL250004822667	0	37	-1.0	-47.14	302.92	3.66	-43.48
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004822668	0	31	-1.0	-51.23	287.76	3.54	-47.69
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004822669	0	33	-1.0	-56.64	294.75	-1.82	-58.46
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004822670	0	33	-1.0	-65.54	293.18	-2.02	-67.56
CCC(C)S(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004822671	0	40	-1.0	-53.60	318.61	3.38	-50.22
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004822672	0	35	-1.0	-59.94	304.49	3.47	-56.47
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004822673	0	36	-1.0	-47.11	307.72	3.72	-43.39
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004822674	0	32	-1.0	-53.96	285.04	1.77	-52.19
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004822675	0	35	-1.0	-50.74	286.81	1.54	-49.20
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004822676	0	39	-1.0	-49.04	317.92	4.18	-44.86
CCC(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004822677	0	33	-1.0	-50.67	297.85	0.99	-49.68
CCC(C)S(=O)(=O)[N-]C(=O)CC1COCC(C)(C)O1	REAL250004822678	0	41	-1.0	-53.96	327.21	1.91	-52.05
CCC(C)S(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004822679	0	40	-1.0	-50.83	312.97	1.99	-48.84
CCC(C)S(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004822680	0	35	-1.0	-46.92	307.41	3.41	-43.51
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004822681	0	34	-1.0	-51.04	297.03	1.33	-49.71
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL250004822682	0	41	-1.0	-57.38	337.51	3.79	-53.59
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)(C)C	REAL250004822683	0	39	-1.0	-48.41	303.75	3.81	-44.60
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004822684	0	40	-1.0	-52.22	316.14	4.57	-47.65
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004822685	0	37	-1.0	-55.35	300.07	1.86	-53.49
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004822686	0	37	-1.0	-50.47	289.34	3.68	-46.79
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004822687	0	36	-1.0	-55.64	306.52	2.65	-52.99
CCC1=NC(C(=O)[N-]S(=O)(=O)C(C)CC)=CS1	REAL250004822688	0	32	-1.0	-56.07	291.56	1.38	-54.69
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004822689	0	40	-1.0	-50.63	301.39	4.21	-46.42
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004822690	0	40	-1.0	-48.90	310.97	4.36	-44.54
CCC(C)S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004822691	0	35	-1.0	-51.88	285.29	1.61	-50.27
CCC(C)S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004822692	0	40	-1.0	-53.45	314.06	4.24	-49.21
CCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CCCCO1	REAL250004822693	0	41	-1.0	-52.84	324.97	1.01	-51.83
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004822694	0	33	-1.0	-51.98	289.83	2.45	-49.53
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004822695	0	34	-1.0	-54.25	298.24	3.41	-50.84
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1C	REAL250004822696	0	40	-1.0	-50.48	331.06	3.48	-47.00
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004822697	0	33	-1.0	-57.10	295.47	1.41	-55.69
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004822698	0	32	-1.0	-53.98	289.23	2.21	-51.77
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004822699	0	38	-1.0	-53.91	300.12	4.32	-49.59
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004822700	0	40	-1.0	-51.65	313.02	4.32	-47.33
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822701	0	39	-1.0	-52.70	318.17	5.19	-47.51
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1C(C)=O	REAL250004822702	0	35	-1.0	-58.26	303.72	2.24	-56.02
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004822703	0	33	-1.0	-69.92	287.28	2.61	-67.31
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2SC=NC2=C1	REAL250004822704	0	32	-1.0	-55.59	293.44	2.47	-53.12
CCC(C)S(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004822705	0	36	-1.0	-56.85	312.82	3.47	-53.38
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004822706	0	34	-1.0	-52.76	294.95	4.21	-48.55
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004822707	0	34	-1.0	-51.26	301.36	4.27	-46.99
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1OC	REAL250004822708	0	35	-1.0	-52.62	310.52	3.89	-48.73
CCC(C)S(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004822709	0	43	-1.0	-51.92	333.46	4.03	-47.89
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004822710	0	40	-1.0	-50.86	305.56	4.25	-46.61
CCC(C)S(=O)(=O)[N-]C(=O)C1(OC)CCCCCC1	REAL250004822711	0	43	-1.0	-50.58	321.80	2.93	-47.65
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(NC(C)=O)C(C)C	REAL250004822712	0	42	-1.0	-47.42	327.23	1.31	-46.11
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004822713	0	40	-1.0	-55.71	323.41	5.53	-50.18
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004822714	0	40	-1.0	-53.35	328.86	5.59	-47.76
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004822715	0	38	-1.0	-52.42	323.10	4.09	-48.33
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004822716	0	33	-1.0	-49.15	289.17	1.27	-47.88
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004822717	0	32	-1.0	-48.88	280.92	1.65	-47.23
CCC(C)S(=O)(=O)[N-]C(=O)CC1=C(Cl)C=NN1C	REAL250004822718	0	33	-1.0	-48.66	301.56	1.69	-46.97
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004822719	0	36	-1.0	-58.50	304.54	1.87	-56.63
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004822720	0	40	-1.0	-49.80	312.37	4.53	-45.27
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004822721	0	29	-1.0	-47.97	270.38	1.26	-46.71
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004822722	0	33	-1.0	-67.96	289.17	4.22	-63.74
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN2C=CC=C(C)C2=C1	REAL250004822723	0	36	-1.0	-62.31	312.97	3.28	-59.03
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004822724	0	35	-1.0	-48.66	306.57	1.14	-47.52
CCOCCOCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822725	0	40	-1.0	-49.00	335.79	0.97	-48.03
CCC(C)S(=O)(=O)[N-]C(=O)COC1(C)CCOCC1	REAL250004822726	0	41	-1.0	-53.28	324.78	1.61	-51.67
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004822727	0	38	-1.0	-55.34	314.04	2.45	-52.89
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004822728	0	37	-1.0	-55.29	300.55	-0.42	-55.71
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004822729	0	33	-1.0	-49.19	296.66	3.47	-45.72
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)(C)C	REAL250004822730	0	42	-1.0	-46.43	329.11	1.71	-44.72
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004822731	0	33	-1.0	-52.04	279.44	2.87	-49.17
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004822732	0	34	-1.0	-45.64	297.27	3.54	-42.10
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004822733	0	37	-1.0	-55.08	306.43	5.11	-49.97
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004822734	0	30	-1.0	-51.07	282.58	1.56	-49.51
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(C)=C1	REAL250004822735	0	37	-1.0	-53.87	312.10	3.17	-50.70
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004822736	0	31	-1.0	-59.51	283.49	2.32	-57.19
CCC(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004822737	0	34	-1.0	-49.42	293.53	3.54	-45.88
CCC(C)S(=O)(=O)[N-]C(=O)CC1(COC)CCCC1	REAL250004822738	0	43	-1.0	-49.95	334.30	2.92	-47.03
C#CCC1(C(=O)[N-]S(=O)(=O)C(C)CC)CCCCO1	REAL250004822739	0	39	-1.0	-51.13	317.14	2.96	-48.17
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004822740	0	33	-1.0	-65.02	296.60	-0.37	-65.39
CCC(C)S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004822741	0	36	-1.0	-49.66	302.17	0.97	-48.69
CCC(C)S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004822742	0	31	-1.0	-50.67	275.38	1.87	-48.80
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](C)CC1CCCCC1	REAL250004822743	0	45	-1.0	-50.11	344.05	5.18	-44.93
CCC(C)S(=O)(=O)[N-]C(=O)COCC1=NOC(C)=C1	REAL250004822744	0	36	-1.0	-52.01	315.46	2.14	-49.87
CCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)CC)C(C)=N1	REAL250004822745	0	39	-1.0	-53.38	327.97	2.99	-50.39
CCCN1N=CC(C(=O)[N-]S(=O)(=O)C(C)CC)=C1C	REAL250004822746	0	39	-1.0	-52.19	326.51	2.89	-49.30
CCC(C)S(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004822747	0	30	-1.0	-51.79	278.93	1.37	-50.42
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004822748	0	40	-1.0	-47.38	313.09	2.09	-45.29
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004822749	0	44	-1.0	-50.22	349.23	5.69	-44.53
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=C1	REAL250004822750	0	32	-1.0	-52.69	292.19	2.55	-50.14
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004822751	0	32	-1.0	-53.59	281.24	0.45	-53.14
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822752	0	37	-1.0	-53.22	310.12	4.99	-48.23
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004822753	0	43	-1.0	-52.82	320.67	4.23	-48.59
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004822754	0	41	-1.0	-54.97	321.18	3.80	-51.17
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004822755	0	39	-1.0	-50.40	323.22	3.83	-46.57
CCC(C)S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004822756	0	31	-1.0	-51.56	286.50	1.58	-49.98
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004822757	0	32	-1.0	-47.65	281.40	1.91	-45.74
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)C=C1C	REAL250004822758	0	39	-1.0	-49.95	323.39	3.98	-45.97
CCC(C)S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004822759	0	35	-1.0	-52.07	288.83	1.62	-50.45
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004822760	0	36	-1.0	-50.75	307.75	3.29	-47.46
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(C)C=C1	REAL250004822761	0	42	-1.0	-48.97	341.27	5.58	-43.39
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=C(C)O1	REAL250004822762	0	36	-1.0	-53.68	306.77	3.38	-50.30
CCC1=CC(C(=O)[N-]S(=O)(=O)C(C)CC)=C(C)O1	REAL250004822763	0	36	-1.0	-52.77	306.78	3.38	-49.39
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(F)(F)CC	REAL250004822764	0	38	-1.0	-56.71	308.15	3.20	-53.51
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004822765	0	35	-1.0	-49.41	300.30	1.17	-48.24
CCC(C)S(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004822766	0	34	-1.0	-45.98	285.68	0.78	-45.20
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004822767	0	37	-1.0	-59.62	317.80	2.83	-56.79
CCC(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCCOC1	REAL250004822768	0	41	-1.0	-52.06	324.59	2.08	-49.98
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004822769	0	37	-1.0	-59.81	316.05	4.86	-54.95
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004822770	0	33	-1.0	-56.76	294.28	3.49	-53.27
CCC(C)S(=O)(=O)[N-]C(=O)CCCC(C)(C)CC	REAL250004822771	0	44	-1.0	-48.91	337.24	4.44	-44.47
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C)C=C1	REAL250004822772	0	40	-1.0	-52.41	334.34	5.74	-46.67
CCCC1=CC(C(=O)[N-]S(=O)(=O)C(C)CC)=C(C)O1	REAL250004822773	0	39	-1.0	-52.36	328.27	4.16	-48.20
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004822774	0	36	-1.0	-59.61	308.98	2.57	-57.04
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)CC)OC=N1	REAL250004822775	0	32	-1.0	-50.80	279.24	-0.98	-51.78
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004822776	0	36	-1.0	-56.23	305.59	0.42	-55.81
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004822777	0	41	-1.0	-51.38	334.12	3.61	-47.77
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004822778	0	34	-1.0	-54.82	298.96	1.61	-53.21
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004822779	0	29	-1.0	-55.15	265.39	0.68	-54.47
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004822780	0	39	-1.0	-51.30	307.18	3.40	-47.90
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=NN1C	REAL250004822781	0	39	-1.0	-50.32	320.25	3.22	-47.10
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004822782	0	30	-1.0	-47.40	277.34	2.85	-44.55
CCC(C)S(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004822783	0	36	-1.0	-47.80	303.84	3.08	-44.72
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004822784	0	32	-1.0	-47.73	290.29	-3.82	-51.55
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CCC2)=NN1C	REAL250004822785	0	40	-1.0	-50.19	327.55	3.75	-46.44
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004822786	0	35	-1.0	-51.06	300.80	2.54	-48.52
CCC(C)S(=O)(=O)[N-]C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004822787	0	37	-1.0	-50.51	318.30	5.06	-45.45
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1	REAL250004822788	0	36	-1.0	-47.56	308.12	4.25	-43.31
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004822789	0	36	-1.0	-53.77	299.95	3.27	-50.50
CCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004822790	0	38	-1.0	-54.49	313.21	0.23	-54.26
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004822791	0	43	-1.0	-52.82	320.67	4.23	-48.59
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822792	0	34	-1.0	-59.17	289.53	2.31	-56.86
C#CC1(C(=O)[N-]S(=O)(=O)C(C)CC)CCCC1	REAL250004822793	0	35	-1.0	-52.05	293.19	3.52	-48.53
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=NN(C)C=C1	REAL250004822794	0	39	-1.0	-54.37	324.46	2.49	-51.88
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004822795	0	34	-1.0	-62.66	286.86	2.65	-60.01
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004822796	0	33	-1.0	-49.58	296.24	2.39	-47.19
CCC(C)S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004822797	0	33	-1.0	-47.20	287.64	1.29	-45.91
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004822798	0	40	-1.0	-53.11	307.61	4.05	-49.06
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004822799	0	32	-1.0	-49.85	284.45	3.50	-46.35
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004822800	0	38	-1.0	-50.66	294.82	1.68	-48.98
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004822801	0	34	-1.0	-49.10	300.40	1.84	-47.26
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1Cl	REAL250004822802	0	33	-1.0	-54.13	296.57	4.25	-49.88
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)CCOC	REAL250004822803	0	39	-1.0	-50.35	310.43	2.23	-48.12
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004822804	0	33	-1.0	-50.19	285.06	1.20	-48.99
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004822805	0	33	-1.0	-46.40	289.27	2.22	-44.18
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)CC)N=CS1	REAL250004822806	0	32	-1.0	-55.60	286.87	1.45	-54.15
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004822807	0	30	-1.0	-54.97	279.19	2.75	-52.22
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CN=C(C)S1	REAL250004822808	0	35	-1.0	-48.53	313.12	2.44	-46.09
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2C1	REAL250004822809	0	40	-1.0	-52.54	326.47	5.27	-47.27
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C(C)CC)=N1	REAL250004822810	0	36	-1.0	-60.22	309.30	2.39	-57.83
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822811	0	39	-1.0	-50.40	319.14	3.44	-46.96
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004822812	0	32	-1.0	-43.59	279.36	2.33	-41.26
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004822813	0	34	-1.0	-55.33	286.86	3.92	-51.41
CCC(C)S(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004822814	0	36	-1.0	-48.21	298.54	3.23	-44.98
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004822815	0	34	-1.0	-44.77	289.69	3.42	-41.35
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004822816	0	37	-1.0	-55.40	308.58	3.69	-51.71
CCC(C)S(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004822817	0	36	-1.0	-48.83	292.01	-3.37	-52.20
CCC(C)S(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004822818	0	34	-1.0	-50.03	287.59	-0.80	-50.83
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C(CC)C1	REAL250004822819	0	41	-1.0	-48.56	326.53	3.73	-44.83
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=C1F	REAL250004822820	0	33	-1.0	-61.76	297.82	3.29	-58.47
CCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004822821	0	35	-1.0	-47.08	302.40	3.65	-43.43
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004822822	0	38	-1.0	-50.54	306.95	1.82	-48.72
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004822823	0	36	-1.0	-58.50	304.01	3.08	-55.42
CCC(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)CC1(C)C	REAL250004822824	0	40	-1.0	-45.87	313.84	0.16	-45.71
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004822825	0	37	-1.0	-56.48	306.90	3.67	-52.81
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(CC)(CC)C1	REAL250004822826	0	42	-1.0	-51.22	325.23	4.24	-46.98
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004822827	0	40	-1.0	-51.91	313.49	4.29	-47.62
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004822828	0	36	-1.0	-57.91	308.28	3.23	-54.68
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004822829	0	33	-1.0	-56.48	285.04	1.70	-54.78
CCC(C)S(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004822830	0	35	-1.0	-50.66	303.31	2.44	-48.22
CCC(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)NC(C)=O	REAL250004822831	0	42	-1.0	-47.10	336.12	1.66	-45.44
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=NC(C)=C(C)O1	REAL250004822832	0	38	-1.0	-50.98	324.99	0.63	-50.35
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004822833	0	35	-1.0	-48.63	303.34	0.51	-48.12
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004822834	0	34	-1.0	-55.60	298.62	-1.55	-57.15
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004822835	0	33	-1.0	-57.88	294.39	1.77	-56.11
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004822836	0	35	-1.0	-47.20	307.68	2.66	-44.54
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004822837	0	35	-1.0	-45.88	290.12	2.17	-43.71
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CN=C(C)S1	REAL250004822838	0	32	-1.0	-49.64	291.50	1.66	-47.98
CCCC(CC)CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822839	0	41	-1.0	-49.43	320.76	4.06	-45.37
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004822840	0	32	-1.0	-52.70	291.44	2.61	-50.09
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC2=CC=C(C)C=C12	REAL250004822841	0	36	-1.0	-58.28	312.15	4.01	-54.27
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC2=CC(C)=CC=C12	REAL250004822842	0	36	-1.0	-56.91	312.13	4.02	-52.89
CCC(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004822843	0	31	-1.0	-49.87	280.99	3.11	-46.76
CCC(C)S(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004822844	0	33	-1.0	-47.93	295.19	3.78	-44.15
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822845	0	35	-1.0	-44.78	309.05	-0.70	-45.48
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(COC)C=CO1	REAL250004822846	0	34	-1.0	-52.25	297.30	0.81	-51.44
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004822847	0	35	-1.0	-55.40	311.66	1.07	-54.33
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004822848	0	41	-1.0	-47.64	292.78	5.34	-42.30
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004822849	0	33	-1.0	-51.62	287.17	0.59	-51.03
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004822850	0	32	-1.0	-49.34	276.72	-1.95	-51.29
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004822851	0	36	-1.0	-51.54	307.73	1.77	-49.77
CCC(C)S(=O)(=O)[N-]C(=O)C(OC)C1CC(F)(F)C1	REAL250004822852	0	37	-1.0	-49.09	318.82	3.02	-46.07
CCC(C)S(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004822853	0	38	-1.0	-51.17	312.32	1.20	-49.97
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004822854	0	45	-1.0	-51.57	338.67	4.47	-47.10
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=NN(C)C(C)=C1	REAL250004822855	0	39	-1.0	-54.53	329.58	2.69	-51.84
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004822856	0	30	-1.0	-52.17	272.74	0.71	-51.46
CCC(C)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004822857	0	33	-1.0	-48.07	282.06	2.74	-45.33
CCC(C)S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004822858	0	39	-1.0	-56.51	311.00	3.24	-53.27
CCC(C)S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004822859	0	33	-1.0	-48.30	284.55	3.07	-45.23
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004822860	0	35	-1.0	-51.57	304.66	0.58	-50.99
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004822861	0	28	-1.0	-53.12	270.91	0.90	-52.22
CCC(C)S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004822862	0	29	-1.0	-48.35	257.18	-2.69	-51.04
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004822863	0	29	-1.0	-48.33	257.18	-2.69	-51.02
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=NN1CC	REAL250004822864	0	39	-1.0	-53.51	326.48	2.83	-50.68
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1F	REAL250004822865	0	34	-1.0	-48.39	311.08	4.10	-44.29
CCC(C)S(=O)(=O)[N-]C(=O)CC(CC)C1CC1	REAL250004822866	0	39	-1.0	-48.63	310.70	4.07	-44.56
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004822867	0	38	-1.0	-54.73	316.36	3.19	-51.54
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004822868	0	35	-1.0	-51.11	297.77	-0.94	-52.05
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004822869	0	35	-1.0	-43.71	295.08	0.73	-42.98
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004822870	0	34	-1.0	-51.77	294.74	-0.17	-51.94
CCC(C)S(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004822871	0	35	-1.0	-51.65	306.57	1.59	-50.06
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1Cl	REAL250004822872	0	33	-1.0	-59.02	302.94	2.13	-56.89
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004822873	0	32	-1.0	-51.25	287.31	2.51	-48.74
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)C1CCOCC1	REAL250004822874	0	43	-1.0	-50.79	325.74	2.54	-48.25
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004822875	0	32	-1.0	-47.32	282.81	-1.13	-48.45
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004822876	0	40	-1.0	-49.85	324.25	0.68	-49.17
CCC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004822877	0	36	-1.0	-49.43	306.46	3.08	-46.35
CCC(C)S(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004822878	0	39	-1.0	-48.51	314.73	4.05	-44.46
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004822879	0	38	-1.0	-54.21	307.64	2.04	-52.17
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004822880	0	35	-1.0	-64.81	304.62	0.58	-64.23
CCC(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(OC)[C@H]2C1	REAL250004822881	0	41	-1.0	-50.11	325.58	2.67	-47.44
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=C(C)OC2=CC=C1	REAL250004822882	0	36	-1.0	-58.86	309.45	4.22	-54.64
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004822883	0	37	-1.0	-52.00	303.10	4.96	-47.04
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004822884	0	43	-1.0	-50.73	331.03	4.90	-45.83
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004822885	0	33	-1.0	-55.12	295.06	4.39	-50.73
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004822886	0	33	-1.0	-51.63	276.78	2.60	-49.03
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004822887	0	33	-1.0	-54.76	299.31	4.47	-50.29
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004822888	0	39	-1.0	-51.57	307.45	3.70	-47.87
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)CC)C(C)=CO1	REAL250004822889	0	36	-1.0	-55.65	310.18	3.22	-52.43
CCC(C)S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004822890	0	40	-1.0	-53.75	308.34	4.17	-49.58
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(OC)=C1	REAL250004822891	0	36	-1.0	-49.94	311.38	0.42	-49.52
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)CCOC	REAL250004822892	0	42	-1.0	-46.38	325.87	2.05	-44.33
CCSC(C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822893	0	33	-1.0	-51.42	287.76	2.60	-48.82
CCC(C)S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004822894	0	35	-1.0	-53.33	290.01	0.61	-52.72
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004822895	0	38	-1.0	-45.80	301.73	3.06	-42.74
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004822896	0	39	-1.0	-51.23	309.23	3.73	-47.50
CCC(C)S(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004822897	0	30	-1.0	-45.69	280.57	2.74	-42.95
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004822898	0	32	-1.0	-47.40	274.41	2.26	-45.14
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004822899	0	35	-1.0	-49.64	295.59	2.55	-47.09
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004822900	0	37	-1.0	-55.16	305.12	2.58	-52.58
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004822901	0	36	-1.0	-52.83	302.94	3.18	-49.65
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1C	REAL250004822902	0	38	-1.0	-46.41	321.15	3.35	-43.06
CCC(C)S(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004822903	0	40	-1.0	-54.76	316.67	2.62	-52.14
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=NN=C(C)N1C	REAL250004822904	0	38	-1.0	-53.75	321.82	3.34	-50.41
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)CC)C(C)=N1	REAL250004822905	0	37	-1.0	-45.86	312.11	2.26	-43.60
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004822906	0	41	-1.0	-50.09	314.75	2.38	-47.71
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004822907	0	37	-1.0	-51.68	303.53	3.98	-47.70
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004822908	0	34	-1.0	-52.26	297.00	1.57	-50.69
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004822909	0	41	-1.0	-50.16	325.99	3.36	-46.80
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004822910	0	29	-1.0	-46.04	265.56	1.48	-44.56
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004822911	0	32	-1.0	-52.74	287.18	0.85	-51.89
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CCCC2)N=C1	REAL250004822912	0	40	-1.0	-52.23	329.64	3.43	-48.80
CCCC1=NC(C(=O)[N-]S(=O)(=O)C(C)CC)=CS1	REAL250004822913	0	35	-1.0	-55.62	313.05	2.16	-53.46
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1C	REAL250004822914	0	33	-1.0	-48.76	298.41	2.35	-46.41
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004822915	0	29	-1.0	-41.58	270.33	1.31	-40.27
CCC(C)S(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004822916	0	33	-1.0	-52.09	292.22	1.23	-50.86
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@H]1C(=O)OC	REAL250004822917	0	36	-1.0	-58.07	305.89	3.55	-54.52
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004822918	0	37	-1.0	-51.17	307.14	4.74	-46.43
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC(OC)=C1F	REAL250004822919	0	33	-1.0	-62.02	292.42	0.58	-61.44
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004822920	0	31	-1.0	-67.20	287.24	1.36	-65.84
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004822921	0	35	-1.0	-57.20	298.24	2.94	-54.26
CCC(C)S(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004822922	0	38	-1.0	-48.84	302.02	1.90	-46.94
CCC(C)S(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004822923	0	35	-1.0	-52.74	308.78	1.25	-51.49
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004822924	0	32	-1.0	-63.42	282.59	2.23	-61.19
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004822925	0	31	-1.0	-49.41	282.04	1.84	-47.57
CCC(C)S(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004822926	0	35	-1.0	-47.95	289.70	2.76	-45.19
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822927	0	30	-1.0	-46.76	276.11	2.56	-44.20
CCC(C)S(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004822928	0	39	-1.0	-50.01	308.93	3.95	-46.06
CCC(C)S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004822929	0	39	-1.0	-48.93	316.01	4.33	-44.60
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004822930	0	39	0.0	-53.45	305.90	3.02	-50.43
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004822930	1	39	0.0	-41.27	299.90	3.20	-38.07
CCC(C)S(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004822931	0	36	-1.0	-45.36	303.72	3.76	-41.60
CCC(C)S(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004822932	0	38	-1.0	-52.80	327.93	3.89	-48.91
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004822933	0	32	-1.0	-51.68	284.73	0.37	-51.31
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822934	0	39	-1.0	-46.66	307.13	3.60	-43.06
CCC(C)S(=O)(=O)[N-]C(=O)CC(CC)OC	REAL250004822935	0	36	-1.0	-50.07	293.48	1.89	-48.18
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004822936	0	43	-1.0	-53.29	342.34	3.10	-50.19
CCC(C)S(=O)(=O)[N-]C(=O)CC(CC)C1CCC1	REAL250004822937	0	42	-1.0	-49.45	324.62	4.53	-44.92
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004822938	0	36	-1.0	-51.81	307.67	2.95	-48.86
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004822939	0	36	-1.0	-50.61	307.81	2.98	-47.63
CCC(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CS1	REAL250004822940	0	34	-1.0	-52.13	299.17	4.01	-48.12
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004822941	0	40	-1.0	-51.60	304.70	4.05	-47.55
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004822942	0	35	-1.0	-43.91	290.56	2.14	-41.77
CCCC1=C(C(=O)[N-]S(=O)(=O)C(C)CC)OC=N1	REAL250004822943	0	35	-1.0	-51.31	300.73	-0.20	-51.51
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004822944	0	35	-1.0	-56.44	295.91	2.42	-54.02
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004822945	0	36	-1.0	-49.07	302.52	1.32	-47.75
CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)CC)C=C1	REAL250004822946	0	42	-1.0	-49.88	349.41	5.92	-43.96
C=CC1(CC(=O)[N-]S(=O)(=O)C(C)CC)CCOCC1	REAL250004822947	0	41	-1.0	-46.32	312.90	2.03	-44.29
CCC(C)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=C(F)C=C1	REAL250004822948	0	37	-1.0	-49.96	316.35	4.94	-45.02
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004822949	0	33	-1.0	-60.29	286.20	1.29	-59.00
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)(C)CC1	REAL250004822950	0	45	-1.0	-52.16	334.51	4.47	-47.69
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004822951	0	35	-1.0	-49.06	290.96	1.15	-47.91
CCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC1C(F)(F)F	REAL250004822952	0	31	-1.0	-46.68	285.14	2.73	-43.95
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004822953	0	38	-1.0	-54.34	297.21	1.84	-52.50
CCC(C)S(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004822954	0	39	-1.0	-55.05	306.04	1.19	-53.86
CCC(C)S(=O)(=O)[N-]C(=O)C1(CC(C)=O)CCCC1	REAL250004822955	0	41	-1.0	-62.83	326.25	4.01	-58.82
CCC(C)S(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004822956	0	41	-1.0	-47.60	327.31	3.45	-44.15
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004822957	0	40	-1.0	-59.87	321.05	3.93	-55.94
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCN2C=NC=C2C1	REAL250004822958	0	40	-1.0	-53.97	323.41	4.58	-49.39
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004822959	0	34	-1.0	-49.26	302.82	1.76	-47.50
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004822960	0	39	-1.0	-52.42	314.53	3.73	-48.69
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C(C)=CC=CN2N=C1	REAL250004822961	0	36	-1.0	-57.82	302.48	3.35	-54.47
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004822962	0	32	-1.0	-59.25	282.50	1.74	-57.51
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC2=C(C)C=NN2C=C1	REAL250004822963	0	35	-1.0	-52.34	307.76	2.57	-49.77
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004822964	0	32	-1.0	-60.78	292.39	3.26	-57.52
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004822965	0	32	-1.0	-54.24	292.71	2.13	-52.11
C#CCC1(C(=O)[N-]S(=O)(=O)C(C)CC)CCCC1	REAL250004822966	0	38	-1.0	-52.61	310.42	4.69	-47.92
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004822967	0	34	-1.0	-47.37	291.75	1.07	-46.30
CCC(C)S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004822968	0	33	-1.0	-46.48	288.70	3.79	-42.69
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004822969	0	36	-1.0	-55.31	309.96	3.22	-52.09
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822970	0	33	-1.0	-52.31	290.93	3.33	-48.98
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004822971	0	39	-1.0	-50.70	313.27	3.95	-46.75
CCC(C)S(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004822972	0	32	-1.0	-45.27	282.92	-0.86	-46.13
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004822973	0	32	-1.0	-62.92	284.58	1.33	-61.59
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)C(C)C1	REAL250004822974	0	45	-1.0	-49.55	332.24	4.68	-44.87
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004822975	0	34	-1.0	-53.51	294.16	1.48	-52.03
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004822976	0	31	-1.0	-48.05	274.65	1.71	-46.34
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004822977	0	34	-1.0	-52.76	294.95	4.21	-48.55
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004822978	0	36	-1.0	-49.25	303.81	2.97	-46.28
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004822979	0	30	-1.0	-46.09	277.36	3.40	-42.69
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004822980	0	33	-1.0	-44.22	294.60	2.21	-42.01
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004822981	0	38	-1.0	-53.02	323.27	0.75	-52.27
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004822982	0	35	-1.0	-53.47	301.69	4.77	-48.70
CCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CC=CCC1	REAL250004822983	0	41	-1.0	-53.69	327.79	2.60	-51.09
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004822984	0	35	-1.0	-52.80	290.69	1.18	-51.62
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004822985	0	38	-1.0	-51.75	307.67	2.75	-49.00
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004822986	0	33	-1.0	-50.73	278.00	2.64	-48.09
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004822987	0	32	-1.0	-65.22	280.57	1.93	-63.29
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822988	0	45	-1.0	-48.78	349.84	5.77	-43.01
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004822989	0	42	-1.0	-50.44	328.37	4.27	-46.17
CCC(C)S(=O)(=O)[N-]C(=O)C(OCC(C)C)C(C)C	REAL250004822990	0	45	-1.0	-52.28	354.82	4.90	-47.38
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004822991	0	32	-1.0	-57.60	282.75	4.28	-53.32
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004822992	0	38	-1.0	-48.71	305.60	2.09	-46.62
CCC(C)S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004822993	0	36	-1.0	-49.51	292.07	1.58	-47.93
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004822994	0	36	-1.0	-47.62	305.89	3.35	-44.27
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)CC)=C1	REAL250004822995	0	32	-1.0	-56.03	289.89	4.30	-51.73
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL250004822996	0	36	-1.0	-47.63	308.12	4.26	-43.37
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004822997	0	40	-1.0	-52.93	328.43	5.47	-47.46
CCC(C)S(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004822998	0	38	-1.0	-49.58	296.93	1.70	-47.88
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004822999	0	35	-1.0	-53.85	285.36	1.24	-52.61
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004823000	0	38	-1.0	-50.07	306.70	1.75	-48.32
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004823001	0	34	-1.0	-50.41	290.46	3.45	-46.96
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004823002	0	34	-1.0	-64.06	296.59	1.68	-62.38
CCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004823003	0	34	-1.0	-45.91	290.68	2.85	-43.06
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004823005	0	39	-1.0	-51.07	323.13	4.86	-46.21
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(OC)C=C1C	REAL250004823006	0	36	-1.0	-47.57	305.77	0.45	-47.12
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004823007	0	37	-1.0	-49.62	296.64	3.85	-45.77
CCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004823008	0	36	-1.0	-47.38	301.07	3.41	-43.97
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C2CCC2)N=C1	REAL250004823009	0	40	-1.0	-52.98	330.42	3.45	-49.53
CCC(C)S(=O)(=O)[N-]C(=O)C=CCOCCOC	REAL250004823010	0	38	-1.0	-55.08	327.20	0.57	-54.51
CCC(C)S(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004823011	0	37	-1.0	-50.18	299.86	3.77	-46.41
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C	REAL250004823012	0	41	-1.0	-49.36	313.37	3.69	-45.67
CCC(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004823013	0	33	-1.0	-49.55	294.19	3.38	-46.17
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)N1C=NC=N1	REAL250004823014	0	35	-1.0	-44.74	296.93	3.50	-41.24
CCC(C)S(=O)(=O)[N-]C(=O)CN1N=C(C)C(C)=C1C	REAL250004823015	0	39	-1.0	-55.52	326.55	2.74	-52.78
C#CCC1(C(=O)[N-]S(=O)(=O)C(C)CC)CCOC1	REAL250004823016	0	36	-1.0	-49.81	294.91	1.83	-47.98
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=N1	REAL250004823017	0	31	-1.0	-60.73	292.99	0.50	-60.23
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004823018	0	35	-1.0	-53.19	294.95	1.56	-51.63
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004823019	0	33	-1.0	-52.19	289.56	2.89	-49.30
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004823020	0	36	-1.0	-48.89	294.65	3.89	-45.00
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCC(C)(C)O1	REAL250004823021	0	43	-1.0	-54.34	333.86	3.72	-50.62
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N1CC	REAL250004823022	0	37	-1.0	-49.87	303.69	1.96	-47.91
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004823023	0	36	-1.0	-52.33	300.48	3.15	-49.18
CCC(C)S(=O)(=O)[N-]C(=O)C(OC)C1=CC=CN=C1	REAL250004823024	0	36	-1.0	-54.51	312.03	1.93	-52.58
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC(C)=NC(C)=C1	REAL250004823025	0	41	-1.0	-48.68	344.52	3.95	-44.73
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004823026	0	36	-1.0	-50.05	311.06	1.29	-48.76
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1C	REAL250004823027	0	40	-1.0	-54.15	328.13	3.23	-50.92
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004823028	0	36	-1.0	-53.50	310.84	4.06	-49.44
CCC(C)S(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004823029	0	36	-1.0	-51.58	294.94	2.46	-49.12
CCC(C)S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004823030	0	35	-1.0	-49.75	295.87	3.17	-46.58
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=N1	REAL250004823031	0	35	-1.0	-54.63	300.41	0.65	-53.98
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C(C)=C1	REAL250004823032	0	36	-1.0	-48.08	308.44	2.55	-45.53
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004823033	0	39	-1.0	-48.71	315.75	4.05	-44.66
CCC(C)S(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004823034	0	31	-1.0	-51.24	274.96	0.10	-51.14
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004823035	0	36	-1.0	-49.10	306.74	3.67	-45.43
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=C(C)S1	REAL250004823036	0	30	-1.0	-52.63	289.37	3.31	-49.32
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004823037	0	32	-1.0	-50.19	279.17	0.00	-50.19
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004823038	0	35	-1.0	-74.45	299.22	1.89	-72.56
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004823039	0	40	-1.0	-53.85	337.13	6.12	-47.73
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004823040	0	28	-1.0	-52.92	260.54	0.48	-52.44
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004823041	0	39	-1.0	-52.02	320.60	3.78	-48.24
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004823042	0	37	-1.0	-49.58	306.16	3.81	-45.77
CCC(C)S(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004823043	0	40	-1.0	-47.84	305.62	1.77	-46.07
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004823044	0	32	-1.0	-48.78	279.42	4.37	-44.41
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=NN1C	REAL250004823045	0	33	-1.0	-54.57	291.64	2.16	-52.41
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C1CCC1	REAL250004823046	0	40	-1.0	-51.66	330.52	4.06	-47.60
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004823047	0	34	-1.0	-52.51	291.37	2.15	-50.36
CCC(C)S(=O)(=O)[N-]C(=O)CC1OCCCC1(C)C	REAL250004823048	0	43	-1.0	-53.61	328.72	3.37	-50.24
CCC(C)S(=O)(=O)[N-]C(=O)CCC1COC(C)(C)O1	REAL250004823049	0	41	-1.0	-48.87	336.59	1.86	-47.01
CCC(C)S(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004823050	0	31	-1.0	-51.96	277.32	-0.26	-52.22
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)CO2	REAL250004823051	0	41	-1.0	-53.79	319.58	2.45	-51.34
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004823052	0	33	-1.0	-55.89	289.60	3.45	-52.44
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)NC1=O	REAL250004823053	0	36	-1.0	-67.18	304.72	1.50	-65.68
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(CC)C(C)=C1	REAL250004823054	0	36	-1.0	-61.06	307.41	2.11	-58.95
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004823055	0	37	-1.0	-50.36	296.90	4.00	-46.36
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004823056	0	37	-1.0	-55.45	308.40	4.66	-50.79
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004823057	0	32	-1.0	-50.64	284.25	1.59	-49.05
CCC(C)S(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004823058	0	36	-1.0	-47.71	309.71	0.67	-47.04
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004823059	0	40	-1.0	-50.31	321.69	4.63	-45.68
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004823060	0	39	-1.0	-47.82	310.46	3.88	-43.94
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004823061	0	37	-1.0	-48.65	306.49	2.26	-46.39
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004823062	0	32	-1.0	-52.03	290.05	3.12	-48.91
CCC(C)S(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004823063	0	34	-1.0	-53.71	298.73	1.26	-52.45
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004823064	0	35	-1.0	-49.70	285.05	1.12	-48.58
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1(F)F	REAL250004823065	0	37	-1.0	-50.18	307.24	4.25	-45.93
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004823066	0	42	-1.0	-52.05	324.96	4.38	-47.67
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004823067	0	33	-1.0	-50.41	289.99	2.47	-47.94
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004823068	0	39	-1.0	-56.73	315.36	3.29	-53.44
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004823069	0	36	-1.0	-53.47	301.99	2.99	-50.48
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL250004823070	0	41	-1.0	-56.98	335.06	3.53	-53.45
CCC(C)S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004823071	0	28	-1.0	-50.63	253.62	1.03	-49.60
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004823072	0	37	-1.0	-50.01	298.07	1.32	-48.69
CCC(C)S(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004823073	0	36	-1.0	-45.85	292.41	-0.67	-46.52
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004823074	0	32	-1.0	-57.04	279.75	1.86	-55.18
CCC(C)S(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004823075	0	37	-1.0	-54.14	301.43	2.24	-51.90
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004823076	0	41	-1.0	-51.38	334.12	3.61	-47.77
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC(OC)C1(C)C	REAL250004823077	0	43	-1.0	-49.30	342.21	2.85	-46.45
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004823078	0	33	-1.0	-60.98	285.61	1.24	-59.74
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004823079	0	37	-1.0	-52.13	313.71	4.08	-48.05
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004823080	0	37	-1.0	-55.22	303.40	3.88	-51.34
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C(C)CC)C2	REAL250004823081	0	38	-1.0	-49.94	313.93	4.37	-45.57
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CCCC2)=NN1	REAL250004823082	0	40	-1.0	-48.30	328.32	2.50	-45.80
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004823083	0	34	-1.0	-53.83	283.62	3.17	-50.66
CCC(C)S(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004823084	0	35	-1.0	-56.46	308.35	1.79	-54.67
CCC(C)S(=O)(=O)[N-]C(=O)CN1N=CC(Cl)=C1C	REAL250004823085	0	33	-1.0	-50.31	303.34	2.10	-48.21
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004823086	0	35	-1.0	-70.95	305.19	1.73	-69.22
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004823087	0	37	-1.0	-52.24	311.38	0.63	-51.61
CCC(C)S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004823088	0	40	-1.0	-50.76	308.46	4.22	-46.54
CCC(C)S(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004823089	0	38	-1.0	-51.73	317.00	5.24	-46.49
CCCOCCCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004823090	0	39	-1.0	-50.23	323.31	2.31	-47.92
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004823091	0	31	-1.0	-48.63	279.41	2.47	-46.16
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004823092	0	35	-1.0	-53.66	298.40	3.41	-50.25
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC2=C1OCC2	REAL250004823093	0	38	-1.0	-63.22	318.98	4.46	-58.76
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004823094	0	32	-1.0	-54.53	292.10	2.67	-51.86
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004823095	0	44	-1.0	-48.57	330.02	4.16	-44.41
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(OC)C2)C1	REAL250004823096	0	41	-1.0	-49.86	333.83	2.81	-47.05
CCC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004823097	0	35	-1.0	-56.74	297.36	1.69	-55.05
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004823098	0	40	-1.0	-48.80	312.94	2.02	-46.78
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004823099	0	40	-1.0	-63.59	317.04	0.52	-63.07
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC1C(F)(F)F	REAL250004823100	0	33	-1.0	-46.06	287.58	3.01	-43.05
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004823101	0	43	-1.0	-50.17	319.02	4.77	-45.40
CCC(C)S(=O)(=O)[N-]C(=O)C12COC(C)(C1)CCC2	REAL250004823102	0	41	-1.0	-49.23	317.34	2.33	-46.90
CCC(C)S(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004823103	0	34	-1.0	-51.07	291.55	3.38	-47.69
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004823104	0	36	-1.0	-70.37	310.30	4.58	-65.79
CCC(C)S(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004823105	0	37	-1.0	-50.88	302.75	3.83	-47.05
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004823106	0	34	-1.0	-56.27	292.74	3.12	-53.15
CCC(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004823107	0	37	-1.0	-49.90	292.25	2.28	-47.62
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=N1	REAL250004823108	0	36	-1.0	-56.18	310.65	0.67	-55.51
CCC(C)S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004823109	0	34	-1.0	-59.43	286.61	2.80	-56.63
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004823110	0	32	-1.0	-51.43	282.39	1.82	-49.61
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CN2C	REAL250004823111	0	40	-1.0	-62.20	325.36	4.67	-57.53
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004823112	0	37	-1.0	-50.02	305.28	4.17	-45.85
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004823113	0	36	-1.0	-51.09	307.72	1.80	-49.29
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004823114	0	41	-1.0	-49.77	320.33	3.91	-45.86
CCC(C)S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C(C)C	REAL250004823115	0	42	-1.0	-49.75	340.17	2.48	-47.27
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004823116	0	30	-1.0	-46.36	291.83	3.25	-43.11
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004823117	0	37	-1.0	-50.17	300.21	3.56	-46.61
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)CC(F)(F)F	REAL250004823118	0	35	-1.0	-48.38	297.46	3.02	-45.36
CCC(C)S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004823119	0	40	-1.0	-52.21	323.43	4.52	-47.69
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004823120	0	40	-1.0	-52.72	312.64	4.22	-48.50
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2C	REAL250004823121	0	38	-1.0	-62.68	318.16	4.42	-58.26
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004823122	0	37	-1.0	-50.80	311.57	1.37	-49.43
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2=NN=C(C)N2C1	REAL250004823123	0	36	-1.0	-54.87	303.57	3.12	-51.75
CCC(C)S(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004823124	0	38	-1.0	-51.41	307.70	1.86	-49.55
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004823125	0	33	-1.0	-58.22	286.97	3.70	-54.52
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004823126	0	43	-1.0	-52.62	322.44	4.64	-47.98
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004823127	0	32	-1.0	-57.41	295.43	2.59	-54.82
CCC(C)S(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004823128	0	43	-1.0	-49.26	330.70	4.92	-44.34
CCC(C)S(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004823129	0	38	-1.0	-49.16	308.31	0.17	-48.99
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004823130	0	33	-1.0	-46.07	297.82	2.19	-43.88
CCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004823131	0	33	-1.0	-48.54	275.70	2.75	-45.79
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C#N)C=C1	REAL250004823132	0	37	-1.0	-47.06	322.52	4.57	-42.49
CCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004823133	0	34	-1.0	-47.66	283.84	0.78	-46.88
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(CC)O1	REAL250004823134	0	40	-1.0	-55.06	319.39	3.25	-51.81
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004823135	0	32	-1.0	-47.87	294.03	3.29	-44.58
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004823136	0	38	-1.0	-54.95	307.77	2.94	-52.01
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004823137	0	39	-1.0	-47.80	314.39	4.01	-43.79
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004823138	0	37	-1.0	-52.00	306.98	3.94	-48.06
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004823139	0	32	-1.0	-47.46	283.83	1.67	-45.79
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004823140	0	39	-1.0	-50.23	311.30	3.99	-46.24
CCC(C)S(=O)(=O)[N-]C(=O)CSC1=CN(C)N=C1	REAL250004823141	0	34	-1.0	-51.19	308.73	1.99	-49.20
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004823142	0	41	-1.0	-53.98	328.22	3.35	-50.63
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004823143	0	36	-1.0	-53.26	312.12	4.69	-48.57
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004823144	0	34	-1.0	-48.62	297.23	3.69	-44.93
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=C(C)N=C2C=C1	REAL250004823145	0	36	-1.0	-48.32	310.68	4.27	-44.05
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CNC2=NC(C)=N1	REAL250004823146	0	35	-1.0	-58.47	304.40	2.00	-56.47
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)CC1	REAL250004823147	0	45	-1.0	-50.03	325.08	4.42	-45.61
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(C)C)CC1	REAL250004823148	0	45	-1.0	-51.46	336.55	4.78	-46.68
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004823149	0	32	-1.0	-53.30	283.07	-0.61	-53.91
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004823150	0	33	-1.0	-49.30	289.00	3.04	-46.26
CCC(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004823151	0	37	-1.0	-45.58	296.47	-0.33	-45.91
CCC(C)S(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004823152	0	39	-1.0	-50.97	311.36	3.79	-47.18
CCC(C)S(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004823153	0	40	-1.0	-49.62	320.56	2.23	-47.39
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004823154	0	36	-1.0	-59.50	301.71	0.47	-59.03
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004823155	0	38	-1.0	-50.50	304.67	2.92	-47.58
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004823156	0	35	-1.0	-46.11	302.86	1.04	-45.07
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004823157	0	38	-1.0	-55.69	309.02	3.13	-52.56
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004823158	0	42	-1.0	-49.93	317.95	4.31	-45.62
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004823159	0	34	-1.0	-56.57	289.94	4.46	-52.11
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004823160	0	30	-1.0	-55.34	258.47	2.31	-53.03
CCC(C)S(=O)(=O)[N-]C(=O)C(C)N1C=CC(C2CC2)=N1	REAL250004823161	0	40	-1.0	-54.31	336.46	3.67	-50.64
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004823162	0	32	-1.0	-59.17	285.03	4.11	-55.06
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C(=O)OC)C1	REAL250004823163	0	39	-1.0	-51.32	321.60	3.18	-48.14
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004823164	0	30	-1.0	-46.73	280.60	0.50	-46.23
CCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004823165	0	30	-1.0	-41.50	273.64	1.23	-40.27
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004823166	0	38	-1.0	-50.07	303.33	1.82	-48.25
CCC(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004823167	0	36	-1.0	-50.35	300.80	2.77	-47.58
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004823168	0	33	-1.0	-51.44	300.18	1.97	-49.47
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCNC1=O	REAL250004823169	0	40	-1.0	-43.49	305.56	0.55	-42.94
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004823170	0	35	-1.0	-52.27	291.36	2.41	-49.86
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004823171	0	40	-1.0	-50.90	321.33	4.71	-46.19
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C(C)CC)=C1	REAL250004823172	0	36	-1.0	-54.91	321.19	4.68	-50.23
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004823173	0	43	-1.0	-51.49	330.84	4.88	-46.61
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004823174	0	37	-1.0	-51.52	295.24	3.55	-47.97
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004823175	0	35	-1.0	-54.99	296.11	2.38	-52.61
CCC(C)S(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004823176	0	37	-1.0	-47.51	307.25	3.67	-43.84
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004823177	0	38	-1.0	-60.73	322.02	2.92	-57.81
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004823178	0	37	-1.0	-53.20	297.18	4.02	-49.18
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004823179	0	36	-1.0	-50.33	299.74	3.69	-46.64
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(OC)(CC1)C2	REAL250004823180	0	41	-1.0	-52.51	324.88	2.32	-50.19
CCC(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004823181	0	35	-1.0	-48.56	290.32	2.79	-45.77
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004823182	0	35	-1.0	-54.02	306.53	0.58	-53.44
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004823183	0	40	-1.0	-51.26	328.20	2.51	-48.75
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C2C=CC=CN21	REAL250004823184	0	36	-1.0	-58.15	304.87	4.28	-53.87
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(CC(C)C)=N1	REAL250004823185	0	40	-1.0	-51.59	335.81	2.95	-48.64
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C(C)CC)=NO1	REAL250004823186	0	35	-1.0	-54.60	299.91	2.45	-52.15
CCC(C)S(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004823187	0	37	-1.0	-48.97	306.73	3.88	-45.09
CCC(C)S(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004823188	0	37	-1.0	-49.87	308.39	2.05	-47.82
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004823188	1	37	-1.0	-49.87	308.39	2.05	-47.82
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C)OC(C)C1	REAL250004823189	0	43	-1.0	-50.79	334.20	2.72	-48.07
CCC(C)S(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004823190	0	32	-1.0	-49.17	283.17	0.82	-48.35
CCC(C)S(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004823191	0	36	-1.0	-66.38	311.17	1.86	-64.52
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004823192	0	37	-1.0	-52.16	304.07	-0.96	-53.12
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=CS1	REAL250004823193	0	33	-1.0	-52.07	291.99	3.46	-48.61
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004823194	0	39	0.0	-56.44	310.33	3.16	-53.28
CCCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)CC)N=N1	REAL250004823195	0	38	-1.0	-53.15	326.57	1.71	-51.44
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C(=O)OC)C1(C)C	REAL250004823196	0	39	-1.0	-52.71	321.99	3.21	-49.50
CCCC1=CC(C(=O)[N-]S(=O)(=O)C(C)CC)=NN1C	REAL250004823197	0	39	-1.0	-60.15	328.43	2.74	-57.41
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)C(C)CC)=C1	REAL250004823198	0	39	-1.0	-49.71	325.07	3.33	-46.38
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004823199	0	45	0.0	-52.45	333.89	4.05	-48.40
CCC(C)S(=O)(=O)[N-]C(=O)C1=NOC(CC(C)C)=C1	REAL250004823200	0	38	-1.0	-53.43	322.66	3.17	-50.26
CCC(C)S(=O)(=O)[N-]C(=O)C1=NOC(C2CC2)=C1C	REAL250004823201	0	36	-1.0	-54.36	310.50	3.25	-51.11
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C(=C[NH+]=C2C)C=C1	REAL250004823202	0	36	-1.0	-49.27	310.84	4.32	-44.95
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN2C(=CN=C2C)C=C1	REAL250004823202	1	36	-1.0	-49.27	310.84	4.32	-44.95
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004823203	0	37	-1.0	-50.84	311.58	1.36	-49.48
CCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004823204	0	37	-1.0	-48.34	303.99	1.51	-46.83
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004823205	0	35	-1.0	-49.30	288.43	2.49	-46.81
CCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004823206	0	35	-1.0	-45.72	297.90	3.39	-42.33
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004823207	0	41	-1.0	-47.87	327.70	2.74	-45.13
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004823208	0	37	-1.0	-46.59	303.32	-0.49	-47.08
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004823209	0	35	-1.0	-50.66	291.94	-0.32	-50.98
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1C	REAL250004823210	0	37	-1.0	-61.33	307.26	0.53	-60.80
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004823211	0	40	-1.0	-47.89	315.67	2.10	-45.79
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004823212	0	27	-1.0	-48.99	262.43	1.62	-47.37
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004823213	0	32	-1.0	-53.31	292.40	2.94	-50.37
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004823214	0	30	-1.0	-46.55	277.12	2.80	-43.75
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004823215	0	36	-1.0	-52.56	294.81	3.26	-49.30
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004823216	0	35	-1.0	-70.95	305.19	1.73	-69.22
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004823217	0	36	-1.0	-56.78	307.71	3.29	-53.49
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1C	REAL250004823218	0	35	-1.0	-44.97	300.89	-1.61	-46.58
CCC(C)S(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004823219	0	38	-1.0	-48.13	317.52	3.19	-44.94
CCC(C)S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004823220	0	35	-1.0	-52.54	282.36	3.64	-48.90
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004823221	0	37	-1.0	-48.10	309.72	3.98	-44.12
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004823222	0	36	-1.0	-60.28	299.25	3.81	-56.47
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004823223	0	34	-1.0	-61.75	290.99	3.12	-58.63
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)CC)C(F)=C1	REAL250004823224	0	36	-1.0	-57.62	309.85	4.60	-53.02
CCOC1=C(C(=O)[N-]S(=O)(=O)C(C)CC)C=CS1	REAL250004823225	0	34	-1.0	-60.10	305.34	3.25	-56.85
CCC(C)S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004823226	0	39	0.0	-65.31	327.27	3.36	-61.95
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004823227	0	42	0.0	-41.03	317.55	3.85	-37.18
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004823227	1	42	0.0	-41.03	317.55	3.85	-37.18
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004823228	0	37	-1.0	-52.41	312.93	5.06	-47.35
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004823229	0	40	-1.0	-53.54	327.75	5.46	-48.08
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)CC)C1	REAL250004823230	0	45	0.0	-50.98	345.29	4.44	-46.54
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)CC)C1	REAL250004823230	1	45	0.0	-50.98	345.29	4.44	-46.54
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004823231	0	36	-1.0	-48.90	304.53	4.69	-44.21
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC=C(Cl)O1	REAL250004823232	0	29	-1.0	-52.74	281.04	0.58	-52.16
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CC2CCCO2)C=N1	REAL250004823233	0	36	-1.0	-60.33	317.57	1.01	-59.32
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCOCC1	REAL250004823234	0	36	-1.0	-55.09	297.15	-0.20	-55.29
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004823235	0	36	-1.0	-58.27	318.42	2.17	-56.10
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823236	0	33	-1.0	-57.29	302.41	2.47	-54.82
O=C(CC1CCCCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823237	0	41	-1.0	-54.65	323.80	2.89	-51.76
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CCCO2)C=C1	REAL250004823238	0	38	-1.0	-55.38	325.35	3.32	-52.06
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC2CCC1C2	REAL250004823239	0	39	-1.0	-57.10	310.30	2.37	-54.73
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC=C(F)C=C1	REAL250004823240	0	32	-1.0	-53.39	287.97	2.13	-51.26
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC=CN=C1	REAL250004823241	0	31	-1.0	-55.75	276.54	0.30	-55.45
O=C(CC1=CC=CS1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823242	0	32	-1.0	-53.55	294.17	1.77	-51.78
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC=CO1	REAL250004823243	0	29	-1.0	-58.35	263.99	-0.03	-58.38
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)SC=C1	REAL250004823244	0	32	-1.0	-56.75	289.66	1.63	-55.12
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)S1	REAL250004823245	0	32	-1.0	-58.19	294.55	1.79	-56.40
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823246	0	33	-1.0	-57.98	296.51	1.35	-56.63
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=C1	REAL250004823247	0	36	-1.0	-57.89	310.97	1.39	-56.50
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC=CC=C1F	REAL250004823248	0	32	-1.0	-63.53	286.12	2.13	-61.40
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC=CC=C1	REAL250004823249	0	32	-1.0	-59.33	281.58	2.06	-57.27
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823250	0	38	-1.0	-54.22	325.34	3.46	-50.76
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCCCC1	REAL250004823251	0	38	-1.0	-55.43	306.11	2.21	-53.22
CCCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823252	0	37	-1.0	-53.63	308.42	2.00	-51.63
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CSC=C1	REAL250004823253	0	29	-1.0	-58.30	272.74	0.94	-57.36
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=CO1	REAL250004823254	0	32	-1.0	-57.41	283.91	0.77	-56.64
O=C(CC1C=CCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823255	0	36	-1.0	-55.94	299.30	2.18	-53.76
O=C([N-]S(=O)(=O)CC1CCCO1)C1=COC=C1	REAL250004823256	0	29	-1.0	-59.25	264.30	-0.02	-59.27
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823257	0	36	-1.0	-61.74	311.05	1.36	-60.38
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=C1	REAL250004823258	0	33	-1.0	-52.77	302.37	2.47	-50.30
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCCC1	REAL250004823259	0	35	-1.0	-55.18	288.30	1.55	-53.63
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823260	0	35	-1.0	-57.96	297.59	2.69	-55.27
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823261	0	38	-1.0	-58.49	319.01	3.36	-55.13
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823262	0	38	-1.0	-60.62	324.38	3.38	-57.24
O=C(CCC1CCCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823263	0	41	-1.0	-53.81	330.54	3.07	-50.74
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC=CC(F)=C1	REAL250004823264	0	32	-1.0	-57.44	287.98	2.14	-55.30
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC=CS1	REAL250004823265	0	29	-1.0	-57.36	272.75	1.00	-56.36
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823266	0	37	-1.0	-51.89	297.12	1.47	-50.42
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=NN1C	REAL250004823267	0	35	-1.0	-57.97	301.51	0.21	-57.76
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=N1	REAL250004823268	0	34	-1.0	-62.35	299.01	0.78	-61.57
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=C1	REAL250004823269	0	38	-1.0	-59.00	324.45	3.51	-55.49
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C(C)=C1	REAL250004823270	0	38	-1.0	-58.21	319.00	3.37	-54.84
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823271	0	35	-1.0	-60.14	302.97	2.73	-57.41
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=C1C	REAL250004823272	0	38	-1.0	-60.76	319.94	3.28	-57.48
CCOCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823273	0	32	-1.0	-56.49	278.50	-0.10	-56.59
CC(C)CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823274	0	37	-1.0	-53.87	304.49	1.74	-52.13
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=N1	REAL250004823275	0	32	-1.0	-57.46	285.98	-0.24	-57.70
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC=CCC1	REAL250004823276	0	36	-1.0	-54.74	297.96	2.11	-52.63
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C(C)O1	REAL250004823277	0	35	-1.0	-57.83	304.21	1.55	-56.28
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823278	0	38	-1.0	-55.36	320.71	3.15	-52.21
N#CCSCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823279	0	30	-1.0	-56.79	287.80	0.74	-56.05
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823280	0	33	-1.0	-59.88	285.64	1.93	-57.95
COC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823281	0	33	-1.0	-49.80	293.43	-3.23	-53.03
CSC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823282	0	32	-1.0	-56.01	285.54	0.69	-55.32
CCSCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823283	0	35	-1.0	-51.56	310.13	1.80	-49.76
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004823284	0	35	-1.0	-58.75	307.38	1.58	-57.17
CCC1=NNC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823285	0	35	-1.0	-52.62	306.08	-0.30	-52.92
O=C(CCC1CCCO1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823286	0	39	-1.0	-55.87	321.85	0.76	-55.11
O=C([N-]S(=O)(=O)CC1CCCO1)C1COCCO1	REAL250004823287	0	34	-1.0	-55.77	289.59	-1.18	-56.95
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823288	0	34	-1.0	-51.70	298.04	1.36	-50.34
COCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823289	0	35	-1.0	-55.43	299.10	-0.49	-55.92
CCOC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823290	0	35	-1.0	-57.27	298.72	0.60	-56.67
CCOCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823291	0	38	-1.0	-55.37	320.95	0.48	-54.89
CC(C)OCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823292	0	38	-1.0	-52.02	319.73	0.46	-51.56
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823293	0	36	-1.0	-60.23	314.17	-0.33	-60.56
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823294	0	33	-1.0	-63.90	286.92	0.52	-63.38
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823295	0	36	-1.0	-54.70	316.32	0.80	-53.90
O=C(COCC1CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823296	0	36	-1.0	-57.06	310.18	1.48	-55.58
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=C1	REAL250004823297	0	35	-1.0	-59.54	302.97	2.74	-56.80
O=C(CC1CCCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823298	0	38	-1.0	-54.67	307.80	2.29	-52.38
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1C	REAL250004823299	0	38	-1.0	-58.74	314.45	3.23	-55.51
O=C(CC1=CSC=C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823300	0	32	-1.0	-53.18	293.93	1.59	-51.59
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823301	0	43	-1.0	-53.80	341.45	3.79	-50.01
CCC(CC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823302	0	37	-1.0	-53.68	298.45	2.25	-51.43
CCCCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823303	0	40	-1.0	-53.40	329.92	2.78	-50.62
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823304	0	35	-1.0	-61.12	304.43	-2.00	-63.12
O=C(CC1CCCO1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823305	0	36	-1.0	-60.02	300.03	0.68	-59.34
COCCSCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823306	0	36	-1.0	-53.37	322.13	0.07	-53.30
CCOC1CC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823307	0	36	-1.0	-53.61	310.02	0.36	-53.25
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823308	0	33	-1.0	-49.76	287.94	0.67	-49.09
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823309	0	36	-1.0	-49.58	306.74	1.34	-48.24
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823310	0	35	-1.0	-52.14	302.86	-1.80	-53.94
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004823311	0	32	-1.0	-58.88	285.90	0.80	-58.08
C=CCSCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823312	0	33	-1.0	-54.91	301.26	1.56	-53.35
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)OC=C1	REAL250004823313	0	32	-1.0	-58.40	281.87	0.62	-57.78
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)N1C	REAL250004823314	0	36	-1.0	-60.52	304.93	2.40	-58.12
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC(C2CC2)=NN1	REAL250004823315	0	36	-1.0	-52.90	314.55	0.47	-52.43
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823316	0	35	-1.0	-53.76	306.09	1.58	-52.18
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823317	0	34	-1.0	-52.99	302.67	0.84	-52.15
O=C(COC1CCCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823318	0	39	-1.0	-57.23	323.46	1.93	-55.30
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823319	0	38	-1.0	-51.79	323.45	-0.99	-52.78
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823320	0	35	-1.0	-53.23	306.33	0.64	-52.59
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823321	0	35	-1.0	-54.45	300.00	-0.34	-54.79
CC(C)SCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823322	0	35	-1.0	-55.36	306.73	1.63	-53.73
CCCCSCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823323	0	38	-1.0	-54.44	331.45	2.58	-51.86
CSCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823324	0	29	-1.0	-54.84	266.99	0.10	-54.74
CSCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823325	0	32	-1.0	-51.46	288.66	0.91	-50.55
CC(C)(C)SCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823326	0	38	-1.0	-55.81	323.32	2.11	-53.70
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823327	0	36	-1.0	-64.82	308.90	2.46	-62.36
CCCCCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823328	0	43	-1.0	-53.40	351.42	3.56	-49.84
CCCSCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823329	0	35	-1.0	-54.69	309.95	1.80	-52.89
CC(=CC(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004823330	0	36	-1.0	-55.99	301.55	2.38	-53.61
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823331	0	40	-1.0	-56.45	328.37	3.65	-52.80
O=C(C=C1CCCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823332	0	36	-1.0	-57.79	299.36	2.26	-55.53
COC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823333	0	32	-1.0	-56.78	276.87	-0.35	-57.13
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823334	0	35	-1.0	-54.66	302.44	0.80	-53.86
CCOC(CC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823335	0	38	-1.0	-57.71	315.21	1.24	-56.47
CC(C)COC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823336	0	41	-1.0	-57.65	340.33	2.08	-55.57
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823337	0	38	-1.0	-55.27	316.60	2.47	-52.80
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823338	0	31	-1.0	-69.25	285.46	-3.22	-72.47
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823339	0	39	-1.0	-57.98	330.40	2.17	-55.81
COC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823340	0	32	-1.0	-56.78	276.87	-0.35	-57.13
CC(CC(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004823341	0	38	-1.0	-53.48	311.82	2.45	-51.03
CC(C)OCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823342	0	35	-1.0	-56.84	298.77	0.63	-56.21
C=CCCOCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823343	0	36	-1.0	-56.01	312.81	1.26	-54.75
COCCOCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823344	0	39	-1.0	-53.60	333.08	-1.02	-54.62
O=C([N-]S(=O)(=O)CC1CCCO1)C1CNC(=O)C1	REAL250004823345	0	33	-1.0	-50.48	284.47	-2.75	-53.23
CCCOCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823346	0	35	-1.0	-56.42	300.00	0.70	-55.72
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823347	0	41	-1.0	-57.11	341.72	2.17	-54.94
CC(C)CCOCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823348	0	41	-1.0	-56.17	339.07	1.99	-54.18
COCCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823349	0	38	-1.0	-53.00	320.60	0.29	-52.71
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823350	0	39	-1.0	-56.72	333.03	1.95	-54.77
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)S1	REAL250004823351	0	31	-1.0	-56.48	289.65	-0.15	-56.63
CCC(OC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823352	0	35	-1.0	-57.09	293.54	0.32	-56.77
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823353	0	32	-1.0	-53.69	280.51	0.23	-53.46
CN1C=C(CC(=O)[N-]S(=O)(=O)CC2CCCO2)C=N1	REAL250004823354	0	35	-1.0	-57.08	306.76	0.44	-56.64
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823355	0	38	-1.0	-55.64	325.35	3.31	-52.33
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823356	0	37	-1.0	-55.68	298.58	1.37	-54.31
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCCCCC1	REAL250004823357	0	41	-1.0	-55.28	316.89	2.63	-52.65
COC(C)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823358	0	35	-1.0	-55.45	296.74	0.22	-55.23
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCOCC1	REAL250004823359	0	39	-1.0	-54.23	311.49	0.05	-54.18
CCCC(C)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823360	0	40	-1.0	-53.27	321.88	2.43	-50.84
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823361	0	43	-1.0	-53.69	339.18	2.92	-50.77
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCCOC1	REAL250004823362	0	36	-1.0	-52.87	297.11	-0.17	-53.04
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CSC=N1	REAL250004823363	0	28	-1.0	-60.76	267.28	-1.13	-61.89
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823364	0	35	-1.0	-57.36	294.94	1.86	-55.50
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)N=CO1	REAL250004823365	0	31	-1.0	-58.72	276.81	-2.73	-61.45
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCC1	REAL250004823366	0	38	-1.0	-56.58	306.85	1.93	-54.65
O=C([N-]S(=O)(=O)CC1CCCO1)C1=COC=N1	REAL250004823367	0	28	-1.0	-59.01	258.81	-3.51	-62.52
COC(=O)NCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823368	0	36	-1.0	-56.59	315.56	-2.60	-59.19
O=C(CC1=CCCCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823369	0	39	-1.0	-54.94	319.83	2.88	-52.06
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823370	0	43	-1.0	-53.97	342.15	2.91	-51.06
CCC(CC(=O)[N-]S(=O)(=O)CC1CCCO1)C(C)C	REAL250004823371	0	43	-1.0	-54.15	332.13	2.63	-51.52
COCC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823372	0	35	-1.0	-51.88	297.31	-0.57	-52.45
C=CCOCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823373	0	33	-1.0	-56.79	291.40	0.47	-56.32
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823374	0	35	-1.0	-58.93	304.11	0.33	-58.60
CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=N1	REAL250004823375	0	35	-1.0	-57.45	307.49	0.64	-56.81
CCCCOCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823376	0	38	-1.0	-56.26	321.50	1.48	-54.78
O=C(CC1CCOCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823377	0	39	-1.0	-53.12	314.84	0.51	-52.61
CSCC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823378	0	35	-1.0	-51.94	307.07	1.47	-50.47
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC2=CC=CC=C21	REAL250004823379	0	36	-1.0	-56.86	309.53	3.08	-53.78
CC1CCCC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823380	0	41	-1.0	-55.68	320.41	2.60	-53.08
O=C(CCC1CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823381	0	35	-1.0	-53.86	297.05	1.99	-51.87
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823382	0	37	-1.0	-53.70	298.50	1.50	-52.20
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCSCC1	REAL250004823383	0	36	-1.0	-52.44	305.49	1.95	-50.49
CC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C(C)(C)C	REAL250004823384	0	40	-1.0	-52.72	310.40	1.82	-50.90
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823385	0	35	-1.0	-58.32	290.37	0.09	-58.23
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC2CCC1O2	REAL250004823386	0	37	-1.0	-52.17	298.08	-0.17	-52.34
CCCC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823387	0	37	-1.0	-54.73	304.10	1.73	-53.00
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)N=NN1C	REAL250004823388	0	34	-1.0	-59.56	296.59	-1.28	-60.84
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823389	0	40	-1.0	-54.15	320.66	2.13	-52.02
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC=CC1	REAL250004823390	0	33	-1.0	-54.67	279.47	1.44	-53.23
CCC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)N=CO1	REAL250004823391	0	34	-1.0	-59.29	298.31	-1.93	-61.22
CSCCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823392	0	38	-1.0	-52.71	331.66	2.46	-50.25
O=C(CC1CCOC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823393	0	36	-1.0	-53.88	298.15	-0.29	-54.17
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823394	0	41	-1.0	-55.74	320.42	2.62	-53.12
CC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1=CC=CO1	REAL250004823395	0	35	-1.0	-57.48	304.76	1.88	-55.60
O=C(CC1CCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823396	0	35	-1.0	-54.52	291.85	1.73	-52.79
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823397	0	40	-1.0	-52.10	311.34	1.95	-50.15
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823398	0	34	-1.0	-54.96	292.77	0.92	-54.04
CC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CCCC1	REAL250004823399	0	41	-1.0	-55.53	325.91	2.81	-52.72
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823400	0	35	-1.0	-57.22	297.30	1.51	-55.71
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823401	0	32	-1.0	-57.05	289.62	1.57	-55.48
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004823402	0	35	-1.0	-59.33	303.79	1.44	-57.89
O=C(CCC1CCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823403	0	38	-1.0	-54.02	313.67	2.52	-51.50
C=CCOCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823404	0	39	-1.0	-55.46	333.86	1.05	-54.41
O=C([N-]S(=O)(=O)CC1CCCO1)C1=COCC1	REAL250004823405	0	31	-1.0	-56.17	271.69	-0.46	-56.63
O=C(CCC(F)(F)F)[N-]S(=O)(=O)CC1CCCO1	REAL250004823406	0	31	-1.0	-48.22	283.56	0.83	-47.39
CC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004823407	0	35	-1.0	-53.93	294.42	1.80	-52.13
O=C(CCC1=COC=C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823408	0	35	-1.0	-54.73	306.08	1.40	-53.33
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823409	0	43	-1.0	-56.08	333.04	2.62	-53.46
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823410	0	34	-1.0	-60.81	293.45	0.80	-60.01
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004823411	0	38	-1.0	-57.53	307.58	1.85	-55.68
CC1(C)C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1(C)C	REAL250004823412	0	41	-1.0	-55.63	326.15	3.27	-52.36
CCOCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823413	0	35	-1.0	-51.61	299.45	-0.29	-51.90
O=C(CCC1CCOC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823414	0	39	-1.0	-54.95	319.39	0.45	-54.50
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004823415	0	35	-1.0	-56.52	290.36	1.39	-55.13
C=CCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823416	0	35	-1.0	-53.66	299.74	1.78	-51.88
O=C(COC1CCOC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823417	0	37	-1.0	-59.88	313.96	-0.65	-60.53
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC12CCCC2	REAL250004823418	0	39	-1.0	-56.82	316.95	2.93	-53.89
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC(F)(F)C1	REAL250004823419	0	32	-1.0	-49.43	283.90	1.12	-48.31
CCCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823420	0	38	-1.0	-57.73	318.80	2.28	-55.45
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823421	0	43	-1.0	-57.30	330.45	2.32	-54.98
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CCCC1	REAL250004823422	0	33	-1.0	-58.00	281.97	1.58	-56.42
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823423	0	33	-1.0	-63.83	290.74	1.59	-62.24
O=C(C=C1CCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823424	0	33	-1.0	-57.62	283.11	1.65	-55.97
O=C(CC1CCCCO1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823425	0	39	-1.0	-57.97	318.04	1.53	-56.44
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCO1	REAL250004823426	0	36	-1.0	-57.39	298.66	-0.18	-57.57
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)COC1	REAL250004823427	0	36	-1.0	-55.71	298.76	-0.56	-56.27
COCC(C)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823428	0	38	-1.0	-54.56	315.09	0.12	-54.44
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823429	0	34	-1.0	-54.77	298.78	0.86	-53.91
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823430	0	38	-1.0	-57.54	316.11	3.38	-54.16
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCNC(=O)C1	REAL250004823431	0	36	-1.0	-53.92	302.94	-1.77	-55.69
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823432	0	34	-1.0	-55.31	292.84	0.87	-54.44
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823433	0	38	-1.0	-55.44	308.12	2.25	-53.19
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC12CCC2	REAL250004823434	0	36	-1.0	-56.55	301.76	2.39	-54.16
CCC(CC)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823435	0	40	-1.0	-54.17	314.52	2.17	-52.00
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CN=CC(F)=C1	REAL250004823436	0	31	-1.0	-51.44	282.96	0.35	-51.09
CCCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004823437	0	41	-1.0	-58.12	329.91	2.57	-55.55
CCC(=CC(=O)[N-]S(=O)(=O)CC1CCCO1)CC	REAL250004823438	0	38	-1.0	-55.11	313.69	2.40	-52.71
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823439	0	34	-1.0	-56.28	297.99	0.92	-55.36
CC1CCC(CC(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823440	0	41	-1.0	-54.53	328.19	2.92	-51.61
CC1CCC(=CC(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823441	0	39	-1.0	-57.38	320.20	2.87	-54.51
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823442	0	38	-1.0	-57.40	309.45	2.07	-55.33
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCSC1	REAL250004823443	0	33	-1.0	-50.09	286.78	1.26	-48.83
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823444	0	34	-1.0	-59.39	299.95	0.48	-58.91
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823444	1	34	-1.0	-59.39	299.95	0.48	-58.91
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823445	0	35	-1.0	-55.14	290.40	1.56	-53.58
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823446	0	35	-1.0	-59.94	305.52	1.41	-58.53
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823447	0	37	-1.0	-51.34	315.73	0.98	-50.36
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823448	0	39	-1.0	-53.72	324.96	3.32	-50.40
CSC=CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823449	0	30	-1.0	-55.05	279.58	0.58	-54.47
CCC1CCC(C(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004823450	0	39	-1.0	-59.98	323.00	1.56	-58.42
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCC1	REAL250004823451	0	41	-1.0	-55.51	320.16	3.24	-52.27
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823452	0	37	-1.0	-60.69	311.43	1.48	-59.21
O=C([N-]S(=O)(=O)CC1CCCO1)C(C1CC1)C1CC1	REAL250004823453	0	39	-1.0	-55.25	326.29	3.12	-52.13
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823454	0	35	-1.0	-55.16	291.05	1.61	-53.55
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)N=C1	REAL250004823455	0	34	-1.0	-61.64	298.85	0.82	-60.82
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004823456	0	35	-1.0	-57.17	306.61	1.61	-55.56
CCCC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C(C)C	REAL250004823457	0	43	-1.0	-53.86	336.11	3.54	-50.32
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823458	0	43	-1.0	-54.11	341.45	3.78	-50.33
O=C([N-]S(=O)(=O)CC1CCCO1)C1SCCS1	REAL250004823459	0	31	-1.0	-56.72	289.37	1.25	-55.47
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823460	0	38	-1.0	-52.62	315.96	0.08	-52.54
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823461	0	32	-1.0	-55.95	284.70	0.78	-55.17
CSC(C)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823462	0	35	-1.0	-55.63	304.48	1.46	-54.17
COCCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823463	0	39	-1.0	-56.37	331.04	0.58	-55.79
CCC(SC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823464	0	35	-1.0	-52.35	305.82	1.55	-50.80
CC1(OCC(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004823465	0	39	-1.0	-58.12	321.13	1.70	-56.42
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCCCO1	REAL250004823466	0	36	-1.0	-58.59	298.73	0.80	-57.79
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004823467	0	36	-1.0	-57.74	298.95	2.22	-55.52
CCC(C)OCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823468	0	38	-1.0	-57.22	319.54	1.44	-55.78
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823469	0	35	-1.0	-55.14	291.05	1.60	-53.54
O=C([N-]S(=O)(=O)CC1CCCO1)C12CCC(CC1)C2	REAL250004823470	0	39	-1.0	-58.00	313.08	2.35	-55.65
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCCCS1	REAL250004823471	0	36	-1.0	-57.79	307.49	1.83	-55.96
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)COC1	REAL250004823472	0	33	-1.0	-51.62	281.64	-1.34	-52.96
CC1CCCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823473	0	38	-1.0	-55.74	303.54	1.89	-53.85
COCCCOCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823474	0	39	-1.0	-58.02	333.67	-0.23	-58.25
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823475	0	38	-1.0	-57.41	312.81	1.02	-56.39
COCCCC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823476	0	41	-1.0	-53.70	337.77	0.80	-52.90
CSC(C)CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823477	0	38	-1.0	-54.96	326.40	2.22	-52.74
C#CCCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823478	0	36	-1.0	-53.49	314.20	2.52	-50.97
COCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823479	0	36	-1.0	-59.20	305.54	0.75	-58.45
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C(C)=N1	REAL250004823480	0	36	-1.0	-50.85	309.77	0.62	-50.23
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)OC=N1	REAL250004823481	0	31	-1.0	-55.01	276.67	-2.74	-57.75
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004823482	0	34	-1.0	-55.94	298.66	-2.00	-57.94
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823483	0	28	-1.0	-47.15	275.75	0.84	-46.31
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823484	0	37	-1.0	-53.73	320.18	1.67	-52.06
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823485	0	36	-1.0	-50.55	313.99	-2.34	-52.89
CC(C(=O)[N-]S(=O)(=O)CC1CCCO1)=C1CCCC1	REAL250004823486	0	39	-1.0	-58.83	317.27	3.02	-55.81
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823487	0	37	-1.0	-52.80	320.21	1.70	-51.10
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823488	0	37	-1.0	-56.96	319.53	1.68	-55.28
C#CCOCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823489	0	34	-1.0	-52.35	305.24	0.26	-52.09
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823490	0	43	-1.0	-54.95	330.80	2.62	-52.33
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCO1	REAL250004823491	0	39	-1.0	-54.10	312.27	0.44	-53.66
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823492	0	38	-1.0	-55.51	308.70	2.19	-53.32
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC=[N+]([O-])C=C1	REAL250004823493	0	32	-1.0	-53.83	288.98	0.67	-53.16
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CN=CN=C1	REAL250004823494	0	30	-1.0	-50.76	271.48	0.09	-50.67
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823495	0	40	-1.0	-56.45	314.52	1.83	-54.62
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC12CCOC2	REAL250004823496	0	37	-1.0	-58.28	310.42	0.27	-58.01
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CCOCC1	REAL250004823497	0	34	-1.0	-56.80	288.64	-0.14	-56.94
COC(=O)C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823498	0	35	-1.0	-54.01	307.53	1.25	-52.76
CC#CCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823499	0	36	-1.0	-56.12	314.53	2.70	-53.42
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCOC1	REAL250004823500	0	36	-1.0	-57.33	297.60	-0.60	-57.93
O=C([N-]S(=O)(=O)CC1CCCO1)C1C=CCCC1	REAL250004823501	0	36	-1.0	-55.41	298.08	1.97	-53.44
O=C(CN1CCOCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823502	0	38	-1.0	-53.63	310.42	-2.37	-56.00
COC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004823503	0	36	-1.0	-54.86	299.85	-0.38	-55.24
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823504	0	32	-1.0	-51.28	282.61	-2.65	-53.93
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823505	0	31	-1.0	-50.70	283.66	0.20	-50.50
CN1CCOCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823506	0	38	-1.0	-54.12	311.12	-2.78	-56.90
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCOC1	REAL250004823507	0	39	-1.0	-58.32	312.70	0.18	-58.14
C#CCCCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823508	0	39	-1.0	-55.18	335.70	3.30	-51.88
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823509	0	41	-1.0	-55.71	328.17	2.69	-53.02
COC(C)CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823510	0	38	-1.0	-54.96	318.64	0.29	-54.67
C[C@H](C(=O)[N-]S(=O)(=O)CC1CCCO1)C1=CC=CC=C1	REAL250004823511	0	38	-1.0	-55.76	320.88	3.17	-52.59
C[C@@H](C(=O)[N-]S(=O)(=O)CC1CCCO1)C1=CC=CC=C1	REAL250004823512	0	38	-1.0	-55.84	320.85	3.17	-52.67
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823513	0	40	-1.0	-53.95	316.51	2.13	-51.82
CC(C)OCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823514	0	41	-1.0	-55.50	341.23	1.22	-54.28
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823515	0	36	-1.0	-54.78	304.97	-0.36	-55.14
C=CCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004823516	0	39	-1.0	-55.17	318.86	3.29	-51.88
COC1(CC(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004823517	0	39	-1.0	-57.29	317.15	0.64	-56.65
CC1OCCCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823518	0	39	-1.0	-52.30	314.52	0.35	-51.95
C#CCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823519	0	33	-1.0	-55.25	292.70	1.74	-53.51
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823520	0	37	-1.0	-56.96	319.53	1.68	-55.28
CC1(CC(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823521	0	35	-1.0	-53.71	294.93	1.69	-52.02
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823522	0	36	-1.0	-54.44	314.51	1.47	-52.97
CCC(C)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823523	0	37	-1.0	-53.42	300.38	1.67	-51.75
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCCC1	REAL250004823524	0	41	-1.0	-56.20	320.01	2.38	-53.82
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823525	0	34	-1.0	-58.74	298.99	1.06	-57.68
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823526	0	36	-1.0	-54.77	311.29	-0.58	-55.35
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=CO1	REAL250004823527	0	32	-1.0	-59.40	286.21	0.79	-58.61
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823528	0	32	-1.0	-61.53	283.01	-0.90	-62.43
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823529	0	41	-1.0	-55.78	324.43	2.53	-53.25
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)CO1	REAL250004823530	0	36	-1.0	-52.11	298.84	-0.25	-52.36
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823531	0	34	-1.0	-51.83	286.40	1.04	-50.79
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823532	0	35	-1.0	-54.22	302.31	1.07	-53.15
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CCCCCC1	REAL250004823533	0	39	-1.0	-58.64	312.57	2.86	-55.78
O=C(CC1=COC=C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823534	0	32	-1.0	-55.18	284.68	0.61	-54.57
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823535	0	34	-1.0	-52.56	300.14	-0.59	-53.15
COC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C(C)C	REAL250004823536	0	38	-1.0	-56.40	315.74	1.03	-55.37
CN1CCC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1=O	REAL250004823537	0	36	-1.0	-57.63	307.17	-0.59	-58.22
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823538	0	41	-1.0	-56.48	323.68	2.41	-54.07
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CNC(=O)C1	REAL250004823539	0	36	-1.0	-50.78	304.60	-2.40	-53.18
O=C([N-]S(=O)(=O)CC1CCCO1)C1(F)CCCC1	REAL250004823540	0	35	-1.0	-54.35	293.59	1.43	-52.92
CCC1=NC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=CO1	REAL250004823541	0	34	-1.0	-58.74	302.29	-2.01	-60.75
O=C(CC1C=CCCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823542	0	39	-1.0	-56.27	316.09	2.79	-53.48
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823543	0	36	-1.0	-63.23	310.13	1.14	-62.09
CC1CCCC1CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823544	0	41	-1.0	-55.00	328.02	2.87	-52.13
CC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1=CC=CC=C1	REAL250004823545	0	38	-1.0	-55.76	320.87	3.18	-52.58
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC=NC=N1	REAL250004823546	0	30	-1.0	-55.20	272.40	-0.03	-55.23
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823547	0	37	-1.0	-62.98	320.51	1.44	-61.54
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCC(F)C1	REAL250004823548	0	35	-1.0	-52.69	294.01	1.64	-51.05
O=C([N-]S(=O)(=O)CC1CCCO1)C1(F)CCC1	REAL250004823549	0	32	-1.0	-53.63	276.52	0.85	-52.78
CCOCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823550	0	39	-1.0	-59.27	327.39	1.74	-57.53
CC1CC(C)C(C(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004823551	0	39	-1.0	-60.07	316.01	1.71	-58.36
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823552	0	43	-1.0	-56.74	336.01	2.60	-54.14
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1C[C@@H]1C(F)F	REAL250004823553	0	32	-1.0	-57.45	288.93	1.39	-56.06
CCCCC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823554	0	40	-1.0	-54.57	325.60	2.51	-52.06
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823555	0	31	-1.0	-49.74	275.52	-1.18	-50.92
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCCOCC1	REAL250004823556	0	39	-1.0	-54.00	308.70	0.34	-53.66
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823557	0	38	-1.0	-56.62	306.48	0.77	-55.85
O=C([N-]S(=O)(=O)CC1CCCO1)C1=NC=CS1	REAL250004823558	0	28	-1.0	-56.73	268.01	-0.98	-57.71
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=C(C#N)O1	REAL250004823559	0	33	-1.0	-48.83	304.58	1.30	-47.53
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823560	0	35	-1.0	-45.19	296.40	1.09	-44.10
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823561	0	38	-1.0	-58.92	308.91	0.74	-58.18
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCC(F)(F)C1	REAL250004823562	0	35	-1.0	-55.44	299.85	1.72	-53.72
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1CCCO1)[NH+](C)C	REAL250004823563	0	43	0.0	-46.95	330.33	2.25	-44.70
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1CCCO1)N(C)C	REAL250004823563	1	42	-1.0	-55.27	320.06	0.18	-55.09
CCC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=CO1	REAL250004823564	0	35	-1.0	-57.89	303.79	1.50	-56.39
O=C(CC1CCCOC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823565	0	39	-1.0	-55.66	314.77	0.52	-55.14
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823566	0	36	-1.0	-55.39	314.31	-0.17	-55.56
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=CN1C	REAL250004823567	0	36	-1.0	-64.07	305.93	2.03	-62.04
CC1COCCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823568	0	39	-1.0	-54.81	314.26	0.20	-54.61
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=NS1	REAL250004823569	0	31	-1.0	-59.45	288.50	0.23	-59.22
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823570	0	37	-1.0	-56.18	319.48	1.69	-54.49
CSC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004823571	0	36	-1.0	-54.03	313.65	1.89	-52.14
O=C(CCC(F)F)[N-]S(=O)(=O)CC1CCCO1	REAL250004823572	0	31	-1.0	-52.47	278.09	0.71	-51.76
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823573	0	35	-1.0	-55.12	293.97	1.84	-53.28
O=C(CC1OCCCO1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823574	0	37	-1.0	-55.85	309.26	0.01	-55.84
O=C(CC1OCCO1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823575	0	34	-1.0	-56.55	291.06	-0.89	-57.44
COC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004823576	0	36	-1.0	-57.04	309.03	1.19	-55.85
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=CC=N1	REAL250004823577	0	34	-1.0	-55.26	298.34	0.90	-54.36
CC(C)(C(=O)[N-]S(=O)(=O)CC1CCCO1)C(F)F	REAL250004823578	0	34	-1.0	-50.94	293.98	1.07	-49.87
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1C#N	REAL250004823579	0	33	-1.0	-56.43	304.34	-0.15	-56.58
COC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCC1	REAL250004823580	0	39	-1.0	-55.41	314.09	0.36	-55.05
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823581	0	37	-1.0	-62.88	322.63	2.89	-59.99
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823582	0	41	-1.0	-56.42	334.15	1.68	-54.74
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823583	0	36	-1.0	-54.09	299.41	-0.36	-54.45
O=C([N-]S(=O)(=O)CC1CCCO1)C1=C(Cl)OC=C1	REAL250004823584	0	29	-1.0	-56.69	278.98	0.52	-56.17
CSC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823585	0	33	-1.0	-53.88	298.88	1.50	-52.38
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823586	0	40	-1.0	-53.83	322.72	2.39	-51.44
O=C([N-]S(=O)(=O)CC1CCCO1)C1=C2CCCC2=CO1	REAL250004823587	0	36	-1.0	-61.58	309.39	1.89	-59.69
CCC1OCCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823588	0	39	-1.0	-52.87	321.77	0.43	-52.44
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823589	0	36	-1.0	-54.96	304.03	-0.47	-55.43
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823590	0	38	-1.0	-55.65	310.95	2.05	-53.60
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=CS1	REAL250004823591	0	32	-1.0	-58.94	294.59	1.75	-57.19
CC1=COC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1C	REAL250004823592	0	35	-1.0	-58.76	303.22	1.29	-57.47
O=C(COC(F)F)[N-]S(=O)(=O)CC1CCCO1	REAL250004823593	0	29	-1.0	-54.29	268.25	-0.71	-55.00
COCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004823594	0	39	-1.0	-59.13	321.53	1.00	-58.13
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=N1	REAL250004823595	0	31	-1.0	-56.51	280.31	-1.89	-58.40
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823596	0	35	-1.0	-59.78	308.16	1.42	-58.36
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823597	0	38	-1.0	-52.66	324.14	1.92	-50.74
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC=CCC1	REAL250004823598	0	39	-1.0	-56.11	313.35	2.30	-53.81
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=CS1	REAL250004823599	0	32	-1.0	-56.77	289.68	1.66	-55.11
O=C(CC1CCC2CC21)[N-]S(=O)(=O)CC1CCCO1	REAL250004823600	0	39	-1.0	-54.45	317.34	3.01	-51.44
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823601	0	36	-1.0	-51.69	314.97	1.47	-50.22
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823602	0	35	-1.0	-56.24	297.79	1.76	-54.48
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC1(F)F	REAL250004823603	0	29	-1.0	-53.26	267.45	0.61	-52.65
CC(C)(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CCC1	REAL250004823604	0	41	-1.0	-56.65	322.99	2.57	-54.08
O=C(CSC(F)F)[N-]S(=O)(=O)CC1CCCO1	REAL250004823605	0	29	-1.0	-52.62	280.14	0.51	-52.11
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823606	0	41	-1.0	-56.42	336.69	3.06	-53.36
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823607	0	37	-1.0	-52.35	313.75	0.15	-52.20
CC(C)CCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823608	0	40	-1.0	-53.85	325.99	2.51	-51.34
O=C([N-]S(=O)(=O)CC1CCCO1)C1=NSC=C1	REAL250004823609	0	28	-1.0	-58.90	266.55	-0.57	-59.47
CCC1CCCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823610	0	41	-1.0	-56.88	328.37	2.72	-54.16
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823611	0	34	-1.0	-59.29	304.51	1.14	-58.15
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823612	0	35	-1.0	-55.42	295.10	1.69	-53.73
O=C(C=CC1CCOC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823613	0	37	-1.0	-57.12	313.61	0.36	-56.76
O=C([N-]S(=O)(=O)CC1CCCO1)C1=NN2CCCC2=C1	REAL250004823614	0	36	-1.0	-67.70	309.25	0.58	-67.12
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823615	0	41	-1.0	-56.61	320.75	2.90	-53.71
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=C(C#N)N1	REAL250004823616	0	34	-1.0	-54.00	307.05	0.67	-53.33
O=C([N-]S(=O)(=O)CC1CCCO1)C1=C2CCCN2N=C1	REAL250004823617	0	36	-1.0	-61.10	309.75	0.58	-60.52
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823618	0	35	-1.0	-54.41	293.12	1.28	-53.13
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823619	0	37	-1.0	-61.58	307.39	1.46	-60.12
O=C(CSC1CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823620	0	33	-1.0	-55.16	299.05	1.81	-53.35
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1C[C@@H]1C1CC1	REAL250004823621	0	36	-1.0	-56.64	308.49	2.72	-53.92
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=N1	REAL250004823622	0	34	-1.0	-56.78	302.13	-1.06	-57.84
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823623	0	37	-1.0	-61.44	319.59	-3.35	-64.79
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823624	0	38	-1.0	-55.35	313.52	1.97	-53.38
CCC1CC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823625	0	35	-1.0	-55.15	291.75	1.84	-53.31
CC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C(C)(F)F	REAL250004823626	0	34	-1.0	-59.73	292.03	1.10	-58.63
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823627	0	34	-1.0	-50.25	297.33	-0.31	-50.56
N#CCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823628	0	32	-1.0	-57.37	286.28	0.96	-56.41
O=C([N-]S(=O)(=O)CC1CCCO1)C(F)=C1CCCC1	REAL250004823629	0	36	-1.0	-54.90	305.39	2.31	-52.59
N#CC1(CC(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823630	0	33	-1.0	-62.13	291.92	1.25	-60.88
CC1=CSC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823631	0	32	-1.0	-57.61	294.38	1.67	-55.94
CCCC(OC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823632	0	38	-1.0	-57.15	315.05	1.07	-56.08
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=N1	REAL250004823633	0	32	-1.0	-65.16	285.42	-0.26	-65.42
O=C([N-]S(=O)(=O)CC1CCCO1)C1=C(F)C=CS1	REAL250004823634	0	29	-1.0	-61.79	277.85	1.05	-60.74
COCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823635	0	41	-1.0	-54.97	331.22	0.59	-54.38
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823636	0	38	-1.0	-56.09	319.29	2.53	-53.56
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CN=CS1	REAL250004823637	0	28	-1.0	-55.61	267.71	-0.88	-56.49
COC(C)(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004823638	0	39	-1.0	-54.06	316.05	1.47	-52.59
CC1=NC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C(C)O1	REAL250004823639	0	34	-1.0	-59.33	298.79	-1.99	-61.32
O=C(CCCC1CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823640	0	38	-1.0	-53.83	318.55	2.79	-51.04
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823641	0	36	-1.0	-58.81	315.31	0.66	-58.15
CC(C)(CC(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004823642	0	41	-1.0	-51.91	320.83	2.72	-49.19
O=C([N-]S(=O)(=O)CC1CCCO1)C1(F)CCCCC1	REAL250004823643	0	38	-1.0	-54.51	311.17	2.07	-52.44
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=N1	REAL250004823644	0	32	-1.0	-58.17	298.37	0.47	-57.70
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCCSC1	REAL250004823645	0	36	-1.0	-52.31	305.90	1.95	-50.36
CC1CC1CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823646	0	35	-1.0	-54.42	294.20	1.84	-52.58
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)N=N1	REAL250004823647	0	31	-1.0	-58.78	280.92	-1.73	-60.51
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823648	0	32	-1.0	-57.86	280.70	1.59	-56.27
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CCCO2)C=N1	REAL250004823649	0	37	-1.0	-55.46	320.40	1.47	-53.99
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823650	0	36	-1.0	-53.87	307.82	1.97	-51.90
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823651	0	41	-1.0	-57.62	332.26	0.44	-57.18
O=C([N-]S(=O)(=O)CC1CCCO1)C1(F)CCOC1	REAL250004823652	0	33	-1.0	-53.79	284.59	-1.16	-54.95
O=C([N-]S(=O)(=O)CC1CCCO1)C1(CCF)CC1	REAL250004823653	0	35	-1.0	-54.01	303.96	1.64	-52.37
CC(C)(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004823654	0	38	-1.0	-56.15	307.88	2.12	-54.03
CC1(CC(=O)[N-]S(=O)(=O)CC2CCCO2)CCCC1	REAL250004823655	0	41	-1.0	-53.45	321.64	2.69	-50.76
N#CCCCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823656	0	38	-1.0	-58.82	329.27	2.52	-56.30
CCOC1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823657	0	39	-1.0	-53.24	325.53	0.88	-52.36
CC1CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823658	0	39	-1.0	-57.79	318.15	2.89	-54.90
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)N=N1	REAL250004823659	0	33	-1.0	-59.49	294.09	-0.33	-59.82
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004823660	0	37	-1.0	-59.80	302.45	-0.01	-59.81
CC(C)CCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823661	0	43	-1.0	-53.41	347.49	3.29	-50.12
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCCO1	REAL250004823662	0	39	-1.0	-54.78	311.59	0.59	-54.19
CC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CCC1	REAL250004823663	0	38	-1.0	-54.85	310.79	2.30	-52.55
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823664	0	37	-1.0	-52.24	308.99	2.46	-49.78
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823665	0	41	-1.0	-57.85	329.62	1.68	-56.17
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823666	0	35	-1.0	-65.30	303.88	0.37	-64.93
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823667	0	43	-1.0	-54.43	337.54	3.50	-50.93
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)N(C)N=C1	REAL250004823668	0	35	-1.0	-53.90	298.88	0.89	-53.01
COCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823669	0	41	-1.0	-52.67	328.72	0.68	-51.99
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCC(F)CC1	REAL250004823670	0	38	-1.0	-52.16	312.49	2.29	-49.87
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=N1	REAL250004823671	0	37	-1.0	-62.32	319.68	1.58	-60.74
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)N=C1C	REAL250004823672	0	37	-1.0	-63.07	316.05	1.34	-61.73
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823673	0	35	-1.0	-52.77	304.99	1.91	-50.86
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004823674	0	31	-1.0	-49.73	283.96	0.68	-49.05
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC2C=CC1C2	REAL250004823675	0	37	-1.0	-56.27	303.25	2.27	-54.00
COC(CC(C)C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823676	0	41	-1.0	-57.48	330.58	1.55	-55.93
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCC2CC2C1	REAL250004823677	0	39	-1.0	-55.32	313.23	2.86	-52.46
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC12CC2	REAL250004823678	0	33	-1.0	-56.24	286.89	1.93	-54.31
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1(F)F	REAL250004823679	0	32	-1.0	-54.74	285.05	1.32	-53.42
O=C([N-]S(=O)(=O)CC1CCCO1)C(F)=C1CCC1	REAL250004823680	0	33	-1.0	-55.27	289.41	1.72	-53.55
CC1CCCCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823681	0	41	-1.0	-54.16	316.30	2.41	-51.75
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCCC(F)C1	REAL250004823682	0	38	-1.0	-54.80	310.87	2.25	-52.55
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1(F)Cl	REAL250004823683	0	32	-1.0	-50.68	295.10	1.64	-49.04
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1F	REAL250004823684	0	32	-1.0	-51.17	280.35	1.22	-49.95
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823685	0	38	-1.0	-53.86	310.88	1.78	-52.08
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC2(CCC2)C1	REAL250004823686	0	39	-1.0	-55.81	320.05	2.67	-53.14
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=N1	REAL250004823687	0	35	-1.0	-65.45	306.74	0.58	-64.87
O=C([N-]S(=O)(=O)CC1CCCO1)C1(F)CC1	REAL250004823688	0	29	-1.0	-53.12	261.65	0.38	-52.74
O=C(C=CC1CCCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823689	0	39	-1.0	-56.52	322.84	2.95	-53.57
COC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823690	0	33	-1.0	-53.94	285.32	-0.49	-54.43
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCC(=O)C1	REAL250004823691	0	34	-1.0	-51.79	290.97	0.66	-51.13
COCC1(CC(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823692	0	39	-1.0	-54.45	327.64	0.73	-53.72
CN1C=CC(CC(=O)[N-]S(=O)(=O)CC2CCCO2)=N1	REAL250004823693	0	35	-1.0	-63.73	305.97	0.43	-63.30
O=C([N-]S(=O)(=O)CC1CCCO1)C1(CF)CCC1	REAL250004823694	0	35	-1.0	-58.30	294.82	1.74	-56.56
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004823695	0	33	-1.0	-55.44	296.97	0.45	-54.99
N#CCCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823696	0	35	-1.0	-54.02	307.78	1.74	-52.28
O=C([N-]S(=O)(=O)CC1CCCO1)C1(CF)CC1	REAL250004823697	0	32	-1.0	-58.39	278.88	1.40	-56.99
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823698	0	36	-1.0	-57.95	311.03	2.24	-55.71
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823699	0	41	-1.0	-54.59	328.00	2.55	-52.04
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1C[C@H]1C1CCC1	REAL250004823700	0	39	-1.0	-57.01	324.10	3.21	-53.80
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004823701	0	40	-1.0	-56.27	317.78	2.80	-53.47
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CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823703	0	40	-1.0	-55.97	320.08	2.13	-53.84
CC(=CC(=O)[N-]S(=O)(=O)CC1CCCO1)C(C)(C)C	REAL250004823704	0	41	-1.0	-56.22	327.51	2.58	-53.64
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CC(=CC(=O)[N-]S(=O)(=O)CC1CCCO1)C1=CC=CO1	REAL250004823706	0	36	-1.0	-55.25	313.43	2.00	-53.25
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCCC2CC21	REAL250004823707	0	39	-1.0	-55.73	313.73	2.65	-53.08
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CC1=C(CC(=O)[N-]S(=O)(=O)CC2CCCO2)OC=C1	REAL250004823709	0	35	-1.0	-56.68	305.25	1.42	-55.26
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CN=C2CCCN12	REAL250004823710	0	36	-1.0	-62.40	309.35	1.47	-60.93
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823711	0	40	-1.0	-53.19	330.65	2.48	-50.71
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823712	0	38	-1.0	-56.68	307.91	1.79	-54.89
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823713	0	39	-1.0	-59.65	314.24	1.80	-57.85
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823714	0	35	-1.0	-51.81	307.14	1.70	-50.11
O=C(COCC(F)F)[N-]S(=O)(=O)CC1CCCO1	REAL250004823715	0	32	-1.0	-62.10	291.51	0.20	-61.90
CCCC=CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823716	0	35	-1.0	-55.95	300.10	1.83	-54.12
O=C([N-]S(=O)(=O)CC1CCCO1)C1=NC=CC=C1F	REAL250004823717	0	31	-1.0	-65.53	281.97	0.23	-65.30
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823718	0	32	-1.0	-58.82	283.16	0.63	-58.19
COCC(OC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823719	0	36	-1.0	-54.99	307.37	-0.91	-55.90
CCCC(OCC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823720	0	41	-1.0	-57.79	336.71	2.00	-55.79
COC1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823721	0	36	-1.0	-54.52	304.05	-0.07	-54.59
CCOC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004823722	0	39	-1.0	-58.34	326.23	2.17	-56.17
CC(CF)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823723	0	31	-1.0	-48.91	270.45	0.46	-48.45
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CN(C2CC2)N=C1	REAL250004823724	0	36	-1.0	-57.84	315.60	1.30	-56.54
O=C(CC1=CSC=N1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823725	0	31	-1.0	-58.94	287.43	-0.18	-59.12
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1COC(=O)N1	REAL250004823726	0	31	-1.0	-53.12	276.34	-3.71	-56.83
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823727	0	35	-1.0	-54.21	304.81	2.20	-52.01
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823727	1	36	0.0	-49.01	308.24	2.70	-46.31
CCOC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004823728	0	39	-1.0	-55.55	321.73	0.59	-54.96
COC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CCC1	REAL250004823729	0	39	-1.0	-58.13	320.36	1.88	-56.25
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004823730	0	34	-1.0	-54.38	290.86	-0.43	-54.81
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004823731	0	36	-1.0	-55.44	298.40	2.30	-53.14
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC2(CC2)C1	REAL250004823732	0	36	-1.0	-55.91	302.61	2.30	-53.61
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823733	0	35	-1.0	-57.69	305.93	0.56	-57.13
CCOC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C(C)C	REAL250004823734	0	41	-1.0	-56.28	335.19	2.56	-53.72
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823735	0	38	-1.0	-51.37	315.16	-0.56	-51.93
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823736	0	31	-1.0	-52.42	278.04	-0.01	-52.43
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823737	0	34	-1.0	-52.76	299.55	0.72	-52.04
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004823738	0	36	-1.0	-55.47	316.85	2.14	-53.33
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823739	0	38	-1.0	-51.80	316.81	-1.18	-52.98
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1CCC(=O)O1	REAL250004823740	0	32	-1.0	-59.42	282.96	0.78	-58.64
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823741	0	34	-1.0	-53.13	295.82	-1.24	-54.37
O=C([N-]S(=O)(=O)CC1CCCO1)C12CC1CCCC2	REAL250004823742	0	39	-1.0	-58.28	313.52	2.79	-55.49
O=C([N-]S(=O)(=O)CC1CCCO1)C1(C(F)F)CCC1	REAL250004823743	0	35	-1.0	-60.48	301.20	1.85	-58.63
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823744	0	38	-1.0	-58.76	312.23	1.01	-57.75
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC(C2CC2)C1	REAL250004823745	0	39	-1.0	-55.60	323.30	3.13	-52.47
O=C([N-]S(=O)(=O)CC1CCCO1)C1(F)CCOCC1	REAL250004823746	0	36	-1.0	-53.04	302.70	-0.35	-53.39
CC1C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1C1CC1	REAL250004823747	0	39	-1.0	-56.64	326.16	3.19	-53.45
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCCC12CC2	REAL250004823748	0	39	-1.0	-57.23	318.10	2.58	-54.65
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823749	0	38	-1.0	-51.65	315.64	1.41	-50.24
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC=CN=N1	REAL250004823750	0	30	-1.0	-59.10	272.44	-0.92	-60.02
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C(C)O1	REAL250004823751	0	39	-1.0	-53.04	316.74	0.24	-52.80
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC2CC1C1CC12	REAL250004823752	0	40	-1.0	-56.81	313.93	2.87	-53.94
COCC=CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823753	0	33	-1.0	-57.18	290.87	-0.67	-57.85
N#CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=CO1	REAL250004823754	0	30	-1.0	-51.51	285.11	0.49	-51.02
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823755	0	31	-1.0	-59.94	277.29	-0.13	-60.07
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823756	0	39	-1.0	-55.65	320.99	3.20	-52.45
CN1N=NC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=N1	REAL250004823757	0	30	-1.0	-57.95	275.24	-2.35	-60.30
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004823758	0	34	-1.0	-56.95	301.36	-1.75	-58.70
CC1=COC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823759	0	32	-1.0	-58.45	285.88	0.67	-57.78
O=C(CC1CCNC1=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823760	0	36	-1.0	-68.78	302.92	-0.85	-69.63
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823761	0	35	-1.0	-55.57	300.07	-2.68	-58.25
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)NC=N1	REAL250004823762	0	32	-1.0	-56.10	280.71	-0.01	-56.11
CCCC(CC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823763	0	40	-1.0	-53.90	319.95	3.01	-50.89
O=C([N-]S(=O)(=O)CC1CCCO1)C1C2(CC2)C12CC2	REAL250004823764	0	37	-1.0	-58.10	319.92	3.28	-54.82
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CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC(F)(F)C1	REAL250004823766	0	35	-1.0	-50.02	300.80	1.51	-48.51
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC(=O)N1	REAL250004823767	0	36	-1.0	-52.72	305.05	-1.81	-54.53
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823768	0	39	-1.0	-54.62	328.44	3.47	-51.15
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823769	0	38	-1.0	-51.48	305.78	1.87	-49.61
O=C(COC1CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823770	0	33	-1.0	-57.50	288.88	0.67	-56.83
CC1COC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823771	0	36	-1.0	-58.99	301.12	0.63	-58.36
C=C1CCC(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823772	0	39	-1.0	-54.79	318.47	2.65	-52.14
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC=NN1C1CC1	REAL250004823773	0	36	-1.0	-55.75	311.88	1.88	-53.87
CC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CCCO1	REAL250004823774	0	39	-1.0	-55.83	312.28	1.38	-54.45
O=C([N-]S(=O)(=O)CC1CCCO1)C1(C2CC2)CCC1	REAL250004823775	0	39	-1.0	-56.50	314.66	2.76	-53.74
O=C([N-]S(=O)(=O)CC1CCCO1)C1(C2CC2)CC1	REAL250004823776	0	36	-1.0	-56.07	299.14	2.47	-53.60
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823777	0	35	-1.0	-61.80	310.25	0.98	-60.82
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823778	0	39	-1.0	-56.12	316.83	2.46	-53.66
C#CCSCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823779	0	31	-1.0	-56.16	294.23	1.52	-54.64
O=C([N-]S(=O)(=O)CC1CCCO1)C1=NC=CC=N1	REAL250004823780	0	30	-1.0	-65.06	273.04	-0.63	-65.69
O=C([N-]S(=O)(=O)CC1CCCO1)C1C2CCC(=O)C21	REAL250004823781	0	35	-1.0	-57.33	300.40	1.38	-55.95
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823782	0	39	-1.0	-54.12	329.57	1.19	-52.93
O=C(CC1=CON=C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823783	0	31	-1.0	-52.93	278.92	0.06	-52.87
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823784	0	33	-1.0	-51.02	294.85	-0.17	-51.19
O=C([N-]S(=O)(=O)CC1CCCO1)[C@]12C[C@H]1CCC2	REAL250004823785	0	36	-1.0	-58.29	300.46	2.11	-56.18
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823786	0	36	-1.0	-65.22	318.42	2.60	-62.62
O=C(CC1CC=CCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823787	0	39	-1.0	-54.68	315.89	2.80	-51.88
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=CCC1	REAL250004823788	0	36	-1.0	-55.90	299.33	1.98	-53.92
CCCCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823789	0	41	-1.0	-58.18	340.29	3.04	-55.14
CC1=CC(CC(=O)[N-]S(=O)(=O)CC2CCCO2)=NO1	REAL250004823790	0	34	-1.0	-61.82	300.11	0.84	-60.98
CC1=NOC(CC(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823791	0	34	-1.0	-55.16	300.88	0.83	-54.33
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823792	0	38	-1.0	-52.47	315.47	2.24	-50.23
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823793	0	39	-1.0	-52.24	321.64	0.38	-51.86
CC(C)(CC(=O)[N-]S(=O)(=O)CC1CCCO1)C(F)F	REAL250004823794	0	37	-1.0	-50.22	307.10	1.64	-48.58
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823795	0	36	-1.0	-54.79	304.27	-0.50	-55.29
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC=C(F)O1	REAL250004823796	0	29	-1.0	-51.84	270.42	0.09	-51.75
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCCCC1F	REAL250004823797	0	38	-1.0	-58.41	311.05	2.09	-56.32
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C(C)=C1	REAL250004823798	0	37	-1.0	-60.91	314.90	1.43	-59.48
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC=CC1	REAL250004823799	0	36	-1.0	-55.17	299.46	1.84	-53.33
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)COC1	REAL250004823800	0	39	-1.0	-54.25	314.62	-0.03	-54.28
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=C1C	REAL250004823801	0	37	-1.0	-62.77	316.15	1.37	-61.40
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=N1	REAL250004823802	0	36	-1.0	-56.99	320.29	1.19	-55.80
CN1C=C(CC(=O)[N-]S(=O)(=O)CC2CCCO2)N=N1	REAL250004823803	0	34	-1.0	-66.88	299.98	-0.80	-67.68
C[C@@H](C(=O)[N-]S(=O)(=O)CC1CCCO1)N1C=NN=N1	REAL250004823804	0	33	-1.0	-45.54	290.22	-0.73	-46.27
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823805	0	35	-1.0	-54.51	303.54	-2.01	-56.52
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004823806	0	37	-1.0	-55.80	306.49	0.37	-55.43
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823807	0	41	-1.0	-54.10	337.07	3.14	-50.96
COC1CCCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823808	0	39	-1.0	-60.69	319.74	0.69	-60.00
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC2CCCC21	REAL250004823809	0	39	-1.0	-55.69	309.02	2.51	-53.18
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CCCOCC1	REAL250004823810	0	37	-1.0	-56.83	304.49	0.58	-56.25
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O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC=C(C2CC2)O1	REAL250004823812	0	36	-1.0	-59.24	317.40	2.39	-56.85
CC1(CCC(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823813	0	38	-1.0	-54.08	313.39	2.37	-51.71
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCC1F	REAL250004823814	0	32	-1.0	-59.55	276.96	0.86	-58.69
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004823815	0	40	-1.0	-58.76	319.61	3.14	-55.62
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823816	0	36	-1.0	-57.51	313.88	3.16	-54.35
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823817	0	34	-1.0	-53.77	300.07	0.62	-53.15
COC1(CC(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823818	0	36	-1.0	-55.79	304.06	-0.05	-55.84
CC1=NSC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823819	0	31	-1.0	-52.71	289.30	0.22	-52.49
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1C[C@H]1CF	REAL250004823820	0	32	-1.0	-56.31	282.98	1.12	-55.19
CC(C)(CF)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823821	0	34	-1.0	-49.34	289.35	0.97	-48.37
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC=CCO1	REAL250004823822	0	34	-1.0	-58.00	290.54	0.68	-57.32
O=C(CC1CC(F)C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823823	0	35	-1.0	-52.54	298.48	1.83	-50.71
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823824	0	38	-1.0	-53.81	321.35	2.45	-51.36
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823825	0	30	-1.0	-49.72	275.42	0.90	-48.82
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823826	0	38	-1.0	-54.34	320.93	-0.06	-54.40
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)CC1CCCO1	REAL250004823827	0	33	-1.0	-55.77	294.52	0.85	-54.92
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823828	0	30	-1.0	-62.40	271.87	0.69	-61.71
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823829	0	35	-1.0	-53.44	299.88	1.67	-51.77
CCC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C(C)C	REAL250004823830	0	40	-1.0	-53.66	314.81	2.74	-50.92
N#CC1=CN(CC(=O)[N-]S(=O)(=O)CC2CCCO2)N=C1	REAL250004823831	0	33	-1.0	-56.30	305.43	0.53	-55.77
CC(=CC(=O)[N-]S(=O)(=O)CC1CCCO1)C(C)C	REAL250004823832	0	38	-1.0	-55.64	311.92	2.18	-53.46
O=C(CCC1=CON=C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823833	0	34	-1.0	-52.34	300.33	0.85	-51.49
O=C([N-]S(=O)(=O)CC1CCCO1)C1C2CCOCC21	REAL250004823834	0	37	-1.0	-56.85	307.79	0.58	-56.27
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823835	0	36	-1.0	-50.87	304.83	-0.25	-51.12
CC(C(=O)[N-]S(=O)(=O)CC1CCCO1)=C1CC1	REAL250004823836	0	33	-1.0	-57.82	288.83	2.01	-55.81
CCC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)OC=N1	REAL250004823837	0	34	-1.0	-55.43	298.15	-2.01	-57.44
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)N=CS1	REAL250004823838	0	31	-1.0	-59.98	284.32	-0.37	-60.35
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823839	0	41	-1.0	-56.67	326.80	2.24	-54.43
CSC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C(C)C	REAL250004823840	0	38	-1.0	-55.01	317.65	1.79	-53.22
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC(F)C1	REAL250004823841	0	32	-1.0	-51.85	277.28	1.05	-50.80
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=CC(C)=N1	REAL250004823842	0	37	-1.0	-56.01	319.95	1.51	-54.50
CCC(F)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823843	0	31	-1.0	-52.50	271.90	0.49	-52.01
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823844	0	38	-1.0	-56.97	305.20	1.80	-55.17
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823845	0	36	-1.0	-64.38	308.70	1.28	-63.10
C#CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCC1	REAL250004823846	0	37	-1.0	-56.99	312.66	2.34	-54.65
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC(C#N)C1	REAL250004823847	0	36	-1.0	-50.60	310.87	1.73	-48.87
CCC(CCOC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823848	0	41	-1.0	-55.59	332.12	1.30	-54.29
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823849	0	35	-1.0	-55.11	304.21	0.16	-54.95
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCO1	REAL250004823850	0	34	-1.0	-55.58	288.60	0.30	-55.28
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823851	0	36	-1.0	-60.31	306.55	2.90	-57.41
NC(=O)CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823852	0	32	-1.0	-54.12	281.61	-3.49	-57.61
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823853	0	36	-1.0	-55.05	307.33	-1.98	-57.03
N#CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC12CCC2	REAL250004823854	0	37	-1.0	-51.82	321.56	2.62	-49.20
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC1F	REAL250004823855	0	29	-1.0	-59.56	260.66	0.51	-59.05
O=C(CN1N=CN=N1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823856	0	30	-1.0	-55.10	274.26	-1.17	-56.27
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823857	0	38	-1.0	-53.85	317.61	2.43	-51.42
CC(=O)OCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823858	0	37	-1.0	-55.51	322.45	1.41	-54.10
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC(=O)C1	REAL250004823859	0	37	-1.0	-59.34	309.16	1.04	-58.30
CCCC(CC)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823860	0	43	-1.0	-53.98	335.98	2.93	-51.05
O=C([N-]S(=O)(=O)CC1CCCO1)C1C(F)(F)C12CC2	REAL250004823861	0	33	-1.0	-54.33	299.90	2.06	-52.27
O=C(C=CC1CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823862	0	33	-1.0	-56.52	289.49	1.87	-54.65
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823863	0	34	-1.0	-54.10	295.37	-2.99	-57.09
CN1N=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=C1F	REAL250004823864	0	32	-1.0	-57.01	291.89	-0.32	-57.33
CC1(C)C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1(F)F	REAL250004823865	0	35	-1.0	-52.59	300.99	1.69	-50.90
O=C([N-]S(=O)(=O)CC1CCCO1)C(F)CC1CC1	REAL250004823866	0	35	-1.0	-52.71	303.49	2.03	-50.68
O=C([N-]S(=O)(=O)CC1CCCO1)C1COC(=O)N1	REAL250004823867	0	31	-1.0	-53.28	276.90	-3.87	-57.15
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1COC(=O)N1	REAL250004823868	0	31	-1.0	-52.70	277.23	-3.91	-56.61
CCC(CC(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004823869	0	41	-1.0	-53.41	329.63	3.02	-50.39
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823870	0	36	-1.0	-57.80	305.29	2.57	-55.23
O=C(CCOC1CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823871	0	36	-1.0	-51.79	309.82	0.49	-51.30
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823872	0	34	-1.0	-55.99	306.23	1.47	-54.52
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823873	0	34	-1.0	-52.33	302.55	-2.30	-54.63
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC(F)C1	REAL250004823874	0	35	-1.0	-52.03	296.98	1.47	-50.56
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823875	0	41	-1.0	-56.90	327.83	2.55	-54.35
CCSC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823876	0	35	-1.0	-56.45	307.00	1.56	-54.89
O=C(CC1COCCO1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823877	0	37	-1.0	-58.13	308.93	-0.43	-58.56
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823878	0	41	-1.0	-56.03	328.17	2.68	-53.35
CC(CC(=O)[N-]S(=O)(=O)CC1CCCO1)C(F)F	REAL250004823879	0	34	-1.0	-52.21	293.56	1.23	-50.98
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C(C)C=N1	REAL250004823880	0	37	-1.0	-54.26	314.55	1.50	-52.76
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=NC(C)=N1	REAL250004823881	0	36	-1.0	-56.90	315.93	0.52	-56.38
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=NS1	REAL250004823882	0	31	-1.0	-50.90	284.71	0.44	-50.46
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823883	0	34	-1.0	-57.43	306.10	-0.18	-57.61
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823884	0	35	-1.0	-56.44	311.36	0.21	-56.23
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=N1	REAL250004823885	0	33	-1.0	-72.07	306.15	0.32	-71.75
CCN1C=NC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=N1	REAL250004823886	0	34	-1.0	-68.28	301.72	1.22	-67.06
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823887	0	33	-1.0	-53.76	301.67	0.82	-52.94
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823888	0	37	-1.0	-53.12	310.60	1.77	-51.35
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823889	0	32	-1.0	-51.81	295.26	1.53	-50.28
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823890	0	41	-1.0	-55.07	328.07	2.94	-52.13
O=C(CCCC1CCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823891	0	41	-1.0	-53.89	335.16	3.30	-50.59
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823892	0	41	0.0	-45.43	319.89	1.87	-43.56
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823892	1	41	0.0	-58.50	325.05	1.99	-56.51
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823893	0	41	-1.0	-51.83	326.28	2.57	-49.26
CCC(CC(=O)[N-]S(=O)(=O)CC1CCCO1)OC	REAL250004823894	0	38	-1.0	-56.10	312.10	1.08	-55.02
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823895	0	37	-1.0	-49.35	312.36	0.90	-48.45
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823896	0	38	-1.0	-56.42	316.30	2.44	-53.98
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC2CCCO2)=N1	REAL250004823897	0	37	-1.0	-61.60	315.05	1.40	-60.20
CC12CC(C(=O)[N-]S(=O)(=O)CC3CCCO3)(C1)CO2	REAL250004823898	0	37	-1.0	-53.88	310.68	-0.05	-53.93
O=C([N-]S(=O)(=O)CC1CCCO1)C12CC(C1)CO2	REAL250004823899	0	34	-1.0	-57.85	288.58	-0.51	-58.36
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1CC=CCC1	REAL250004823900	0	36	-1.0	-54.86	298.47	1.97	-52.89
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823901	0	34	-1.0	-54.33	294.58	0.81	-53.52
C#CCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCC1	REAL250004823902	0	40	-1.0	-57.98	330.11	3.53	-54.45
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823903	0	41	-1.0	-55.80	332.47	2.92	-52.88
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823904	0	33	-1.0	-52.76	293.58	0.67	-52.09
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823905	0	35	-1.0	-47.10	301.39	1.07	-46.03
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823906	0	36	-1.0	-57.51	313.88	3.16	-54.35
CC12CC(C(=O)[N-]S(=O)(=O)CC3CCCO3)(C1)OC2	REAL250004823907	0	37	-1.0	-57.72	310.38	0.02	-57.70
CC1(F)CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823908	0	35	-1.0	-51.85	298.15	1.65	-50.20
CCSCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823909	0	32	-1.0	-55.12	288.45	1.00	-54.12
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004823910	0	36	-1.0	-59.57	301.81	0.81	-58.76
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823911	0	34	-1.0	-60.86	308.82	3.26	-57.60
O=C([N-]S(=O)(=O)CC1CCCO1)C12CCC(CO1)C2	REAL250004823912	0	37	-1.0	-58.61	304.72	0.07	-58.54
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC2(CC2F)C1	REAL250004823913	0	36	-1.0	-55.08	309.38	2.41	-52.67
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823914	0	36	-1.0	-51.06	309.83	1.82	-49.24
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823915	0	39	-1.0	-54.50	316.31	2.64	-51.86
CC1=CCC(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004823916	0	39	-1.0	-54.98	318.54	2.71	-52.27
CC[C@H](CC(=O)[N-]S(=O)(=O)CC1CCCO1)C(C)C	REAL250004823917	0	43	-1.0	-54.02	327.40	2.51	-51.51
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CC1CCCO1	REAL250004823918	0	36	-1.0	-55.45	298.70	2.22	-53.23
O=C(C=CC1CCCO1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823919	0	37	-1.0	-58.14	314.10	0.53	-57.61
CCC=CC=CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823920	0	36	-1.0	-56.43	313.78	2.49	-53.94
O=C(CC1CC=CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823921	0	36	-1.0	-54.75	299.97	2.19	-52.56
O=C(CCCCCF)[N-]S(=O)(=O)CC1CCCO1	REAL250004823922	0	37	-1.0	-54.73	315.01	2.14	-52.59
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC(=O)CO1	REAL250004823923	0	32	-1.0	-55.54	283.36	-0.95	-56.49
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823924	0	33	-1.0	-55.60	293.90	-0.95	-56.55
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823925	0	34	-1.0	-55.18	298.32	-1.03	-56.21
O=C([N-]S(=O)(=O)CC1CCCO1)[C@]12C[C@H]1[C@H](F)C2	REAL250004823926	0	33	-1.0	-59.09	290.37	1.61	-57.48
O=C([N-]S(=O)(=O)CC1CCCO1)C1=NC=C(F)C=N1	REAL250004823927	0	30	-1.0	-57.73	279.47	-0.56	-58.29
CC1=NN(CC(=O)[N-]S(=O)(=O)CC2CCCO2)N=N1	REAL250004823928	0	33	-1.0	-56.56	296.25	-1.31	-57.87
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823929	0	39	-1.0	-54.89	317.71	3.04	-51.85
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CCCOC1	REAL250004823930	0	34	-1.0	-56.19	288.63	-0.14	-56.33
C=CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004823931	0	36	-1.0	-57.38	299.58	2.11	-55.27
O=C([N-]S(=O)(=O)CC1CCCO1)C12CCC(C1)OC2	REAL250004823932	0	37	-1.0	-55.05	304.37	-0.04	-55.09
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CCCO3)C[C@H]12	REAL250004823933	0	36	-1.0	-57.56	302.55	2.28	-55.28
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823934	0	35	-1.0	-55.14	308.91	1.44	-53.70
O=C([N-]S(=O)(=O)CC1CCCO1)C1COC(=O)O1	REAL250004823935	0	30	-1.0	-55.19	273.04	-0.13	-55.32
CC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CCOC1	REAL250004823936	0	39	-1.0	-54.97	317.22	0.29	-54.68
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823937	0	32	-1.0	-56.81	276.88	-0.37	-57.18
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004823938	0	36	-1.0	-56.68	293.77	1.93	-54.75
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004823939	0	34	-1.0	-62.11	298.90	0.84	-61.27
CC1CCOC1CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823940	0	39	-1.0	-59.95	314.39	1.06	-58.89
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=NN1C	REAL250004823941	0	35	-1.0	-65.95	304.75	0.21	-65.74
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C2	REAL250004823942	0	40	-1.0	-55.05	333.60	3.21	-51.84
CCCOCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823943	0	41	-1.0	-55.18	342.45	1.28	-53.90
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCCO3)C[C@@H]12	REAL250004823944	0	37	-1.0	-61.53	316.30	0.64	-60.89
O=C([N-]S(=O)(=O)CC1CCCO1)C1=C(C2CC2)C=CO1	REAL250004823945	0	36	-1.0	-61.04	311.67	2.09	-58.95
CC1(CC(=O)[N-]S(=O)(=O)CC2CCCO2)CCCO1	REAL250004823946	0	39	-1.0	-54.72	311.18	1.23	-53.49
O=C([N-]S(=O)(=O)CC1CCCO1)C1C2C3CC1C(=O)C32	REAL250004823947	0	36	-1.0	-50.96	304.70	1.56	-49.40
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823948	0	39	-1.0	-54.90	324.13	3.12	-51.78
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823949	0	43	-1.0	-54.89	339.48	2.89	-52.00
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1CC1(F)F	REAL250004823950	0	29	-1.0	-53.06	267.42	0.63	-52.43
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1CC1(F)F	REAL250004823951	0	29	-1.0	-53.27	267.45	0.61	-52.66
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCCO3)C[C@@H]12	REAL250004823952	0	36	-1.0	-58.30	304.38	2.19	-56.11
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1CCC(=O)O1	REAL250004823953	0	32	-1.0	-60.60	282.28	0.91	-59.69
O=C([N-]S(=O)(=O)CC1CCCO1)C(F)C1CCC1	REAL250004823954	0	35	-1.0	-53.67	296.95	1.73	-51.94
O=C([N-]S(=O)(=O)CC1CCCO1)C(F)C1CCOC1	REAL250004823955	0	36	-1.0	-52.61	302.99	-0.26	-52.87
O=C([N-]S(=O)(=O)CC1CCCO1)C12CC(C1)OC2	REAL250004823956	0	34	-1.0	-53.84	288.72	-0.66	-54.50
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC2CCCO2)[C@H]1C	REAL250004823957	0	35	-1.0	-54.64	287.71	1.42	-53.22
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823958	0	35	-1.0	-53.40	308.81	1.76	-51.64
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823959	0	36	-1.0	-57.18	297.01	-0.55	-57.73
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC=C2CCC2=C1	REAL250004823960	0	36	-1.0	-61.70	309.24	3.44	-58.26
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1C[C@@H]1C(F)F	REAL250004823961	0	32	-1.0	-60.62	278.14	1.16	-59.46
N#CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC(=O)C1	REAL250004823962	0	32	-1.0	-46.50	293.31	0.07	-46.43
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823963	0	38	-1.0	-55.43	319.94	1.74	-53.69
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823964	0	37	-1.0	-55.97	310.43	1.38	-54.59
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=CCCC1	REAL250004823965	0	39	-1.0	-55.36	314.21	2.54	-52.82
O=C([N-]S(=O)(=O)CC1CCCO1)C1(C2CCC2)CC1	REAL250004823966	0	39	-1.0	-58.13	317.12	2.80	-55.33
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823967	0	37	-1.0	-53.57	309.46	1.76	-51.81
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823968	0	31	-1.0	-58.93	278.91	1.53	-57.40
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823969	0	39	-1.0	-50.74	321.00	-1.58	-52.32
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004823970	0	41	0.0	-60.85	329.12	2.11	-58.74
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823971	0	37	-1.0	-55.14	308.09	1.47	-53.67
N#CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC2CC2C1	REAL250004823972	0	37	-1.0	-50.86	317.58	2.22	-48.64
C#CCOCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823973	0	31	-1.0	-58.56	284.29	0.43	-58.13
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004823974	0	31	-1.0	-56.97	277.85	1.44	-55.53
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1CC(=O)N1	REAL250004823975	0	30	-1.0	-52.64	269.36	-3.63	-56.27
O=C([N-]S(=O)(=O)CC1CCCO1)C1=COC(Cl)=C1	REAL250004823976	0	29	-1.0	-53.63	281.37	0.58	-53.05
O=C([N-]S(=O)(=O)CC1CCCO1)C1C2C3CC1CC32	REAL250004823977	0	37	-1.0	-57.83	302.04	2.47	-55.36
O=C(C=CC1CCC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004823978	0	36	-1.0	-56.53	305.93	2.38	-54.15
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=CN1C	REAL250004823979	0	36	-1.0	-66.56	309.92	2.07	-64.49
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004823980	0	31	-1.0	-55.59	280.69	-2.58	-58.17
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004823981	0	32	-1.0	-56.68	297.80	1.70	-54.98
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004823982	0	32	-1.0	-53.74	288.27	2.18	-51.56
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC(C)C)=C1	REAL250004823983	0	37	-1.0	-51.80	315.97	2.72	-49.08
CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004823984	0	40	-1.0	-52.13	342.24	3.72	-48.41
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004823985	0	32	-1.0	-57.34	298.12	1.69	-55.65
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004823986	0	35	-1.0	-53.63	304.48	2.68	-50.95
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004823987	0	38	-1.0	-53.71	320.81	3.26	-50.45
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C)=C1	REAL250004823988	0	40	-1.0	-50.59	330.94	3.19	-47.40
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004823989	0	35	-1.0	-54.91	312.32	1.61	-53.30
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C=C(C)C)=C1	REAL250004823990	0	35	-1.0	-54.37	307.08	2.65	-51.72
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC(C)C)=C1	REAL250004823991	0	40	-1.0	-52.32	338.31	3.45	-48.87
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004823992	0	35	-1.0	-54.32	309.64	2.85	-51.47
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004823993	0	40	-1.0	-52.35	332.56	3.92	-48.43
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CSC)=C1	REAL250004823994	0	32	-1.0	-53.13	300.81	1.82	-51.31
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004823995	0	37	-1.0	-52.95	316.42	2.69	-50.26
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004823996	0	37	-1.0	-53.11	318.18	2.60	-50.51
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004823997	0	34	-1.0	-52.25	298.30	2.06	-50.19
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004823998	0	37	-1.0	-52.18	320.75	2.94	-49.24
CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004823999	0	34	-1.0	-52.00	299.25	2.16	-49.84
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004824000	0	35	-1.0	-52.66	308.69	2.93	-49.73
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)OC)=C1	REAL250004824001	0	35	-1.0	-55.13	310.69	1.36	-53.77
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)OC)=C1	REAL250004824002	0	35	-1.0	-55.13	310.69	1.36	-53.77
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824003	0	40	-1.0	-54.11	332.41	3.09	-51.02
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824004	0	38	-1.0	-55.62	328.76	3.59	-52.03
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004824005	0	31	-1.0	-57.56	292.63	-1.79	-59.35
C=CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824006	0	36	-1.0	-55.13	325.23	2.19	-52.94
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824007	0	35	-1.0	-51.82	312.06	2.72	-49.10
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004824008	0	38	-1.0	-52.24	330.86	3.72	-48.52
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)C(C)C)=C1	REAL250004824009	0	40	-1.0	-52.24	332.32	3.22	-49.02
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824010	0	40	-1.0	-53.15	337.92	3.45	-49.70
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004824011	0	36	-1.0	-53.09	313.29	3.17	-49.92
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004824012	0	38	-1.0	-53.00	325.65	3.46	-49.54
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824013	0	35	-1.0	-54.60	312.42	2.77	-51.83
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(OC)=C2)CC1	REAL250004824014	0	38	-1.0	-55.54	330.81	3.38	-52.16
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004824015	0	34	-1.0	-54.72	305.50	1.25	-53.47
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)C2CC2)=C1	REAL250004824016	0	38	-1.0	-53.51	327.60	3.49	-50.02
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CCC2)=C1	REAL250004824017	0	38	-1.0	-54.78	323.11	3.20	-51.58
C=CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824018	0	38	-1.0	-52.11	333.56	3.50	-48.61
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004824019	0	36	-1.0	-56.39	315.79	3.30	-53.09
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004824020	0	36	-1.0	-56.09	316.92	3.38	-52.71
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824021	0	35	-1.0	-55.81	308.18	2.77	-53.04
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC(C)C2)=C1	REAL250004824022	0	38	-1.0	-53.57	324.22	3.28	-50.29
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004824023	0	35	-1.0	-54.44	307.97	2.86	-51.58
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=C1	REAL250004824024	0	38	-1.0	-53.64	324.88	3.33	-50.31
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC2(C)C)=C1	REAL250004824025	0	38	-1.0	-53.61	324.87	3.33	-50.28
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)COC2)=C1	REAL250004824026	0	36	-1.0	-50.06	314.99	0.52	-49.54
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824027	0	36	-1.0	-53.70	326.53	3.46	-50.24
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2(C)CC2)=C1	REAL250004824028	0	38	-1.0	-52.27	328.68	3.40	-48.87
CCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824029	0	40	-1.0	-51.96	334.20	3.39	-48.57
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004824030	0	35	-1.0	-54.33	309.65	2.85	-51.48
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004824031	0	35	-1.0	-54.35	309.65	2.85	-51.50
CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824032	0	31	-1.0	-51.64	277.75	1.39	-50.25
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824033	0	38	-1.0	-55.99	329.15	3.46	-52.53
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824034	0	38	-1.0	-54.56	331.05	3.61	-50.95
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824035	0	38	-1.0	-54.14	328.76	3.42	-50.72
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824036	0	38	-1.0	-53.00	326.94	3.00	-50.00
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824037	0	38	-1.0	-54.54	331.05	3.62	-50.92
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCCC#N)=C1	REAL250004824038	0	35	-1.0	-55.73	320.10	2.67	-53.06
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CC2C)=C1	REAL250004824039	0	38	-1.0	-52.94	330.06	3.60	-49.34
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004824040	0	36	-1.0	-54.81	320.71	3.65	-51.16
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004824041	0	32	-1.0	-51.81	294.93	2.24	-49.57
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(OC)CC2)=C1	REAL250004824042	0	36	-1.0	-52.38	318.36	1.41	-50.97
CCCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824043	0	38	-1.0	-54.41	333.92	3.55	-50.86
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)CF)=C1	REAL250004824044	0	34	-1.0	-47.50	304.09	2.17	-45.33
COCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824045	0	36	-1.0	-55.63	324.69	1.05	-54.58
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004824046	0	36	-1.0	-55.78	322.69	2.40	-53.38
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1	REAL250004824047	0	33	-1.0	-48.58	309.25	2.60	-45.98
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1	REAL250004824048	0	33	-1.0	-60.97	305.25	2.44	-58.53
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824049	0	38	-1.0	-51.96	333.67	3.38	-48.58
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)=C2CC2)=C1	REAL250004824050	0	36	-1.0	-56.24	322.64	3.74	-52.50
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824051	0	34	-1.0	-51.29	305.72	2.21	-49.08
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004824052	0	32	-1.0	-57.71	294.47	2.24	-55.47
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004824053	0	36	-1.0	-54.88	323.31	3.58	-51.30
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004824054	0	35	-1.0	-54.33	309.65	2.85	-51.48
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)OC)=C1	REAL250004824055	0	35	-1.0	-55.14	310.69	1.37	-53.77
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=C1	REAL250004824056	0	38	-1.0	-53.44	320.47	3.52	-49.92
C#CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824057	0	34	-1.0	-56.87	318.11	2.15	-54.72
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004824058	0	34	-1.0	-55.45	311.13	3.30	-52.15
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004824059	0	33	-1.0	-51.39	302.71	-1.89	-53.28
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004824060	0	27	-1.0	-49.75	278.52	1.11	-48.64
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004824061	0	34	-1.0	-52.80	294.64	0.33	-52.47
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004824062	0	31	-1.0	-55.62	300.47	2.80	-52.82
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004824063	0	39	-1.0	-52.59	321.84	3.25	-49.34
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004824064	0	36	-1.0	-52.83	322.83	3.86	-48.97
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004824065	0	37	-1.0	-54.67	308.02	2.86	-51.81
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004824066	0	30	-1.0	-51.12	285.44	2.67	-48.45
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004824067	0	29	-1.0	-53.23	274.02	0.84	-52.39
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004824068	0	30	-1.0	-51.71	292.24	2.12	-49.59
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004824069	0	27	-1.0	-55.30	261.47	0.50	-54.80
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004824070	0	30	-1.0	-54.50	287.71	1.99	-52.51
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004824071	0	30	-1.0	-55.38	292.03	2.32	-53.06
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004824072	0	31	-1.0	-54.92	294.00	1.88	-53.04
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004824073	0	30	-1.0	-60.98	283.60	2.66	-58.32
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004824074	0	30	-1.0	-56.54	279.05	2.60	-53.94
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004824075	0	32	-1.0	-51.30	280.22	1.36	-49.94
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004824076	0	36	-1.0	-51.64	322.82	3.99	-47.65
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004824077	0	36	-1.0	-52.95	303.59	2.76	-50.19
CCCCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824078	0	35	-1.0	-51.58	306.49	2.35	-49.23
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004824079	0	27	-1.0	-55.96	270.79	1.29	-54.67
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004824080	0	30	-1.0	-54.90	280.37	1.08	-53.82
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004824081	0	34	-1.0	-53.42	296.77	2.71	-50.71
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004824082	0	27	-1.0	-56.89	261.78	0.50	-56.39
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004824083	0	31	-1.0	-50.78	299.86	3.01	-47.77
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004824084	0	33	-1.0	-52.84	284.47	2.08	-50.76
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004824085	0	33	-1.0	-55.27	295.10	3.23	-52.04
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004824086	0	36	-1.0	-55.57	316.48	3.89	-51.68
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004824087	0	36	-1.0	-57.58	321.85	3.93	-53.65
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004824088	0	39	-1.0	-51.74	328.60	3.43	-48.31
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004824089	0	30	-1.0	-55.48	286.04	2.49	-52.99
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004824090	0	27	-1.0	-54.65	270.23	1.53	-53.12
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004824091	0	35	-1.0	-49.73	294.60	2.00	-47.73
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004824092	0	33	-1.0	-55.53	299.58	0.56	-54.97
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004824093	0	32	-1.0	-58.92	296.49	1.31	-57.61
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)C=C1	REAL250004824094	0	36	-1.0	-56.07	321.93	4.05	-52.02
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004824095	0	36	-1.0	-55.39	316.47	3.90	-51.49
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004824096	0	33	-1.0	-57.57	301.03	3.09	-54.48
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004824097	0	36	-1.0	-58.11	318.00	3.63	-54.48
CCOCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824098	0	30	-1.0	-54.27	275.99	0.43	-53.84
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004824099	0	35	-1.0	-51.84	302.56	2.09	-49.75
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004824100	0	30	-1.0	-54.88	283.45	0.30	-54.58
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004824101	0	34	-1.0	-52.24	295.43	2.64	-49.60
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004824102	0	33	-1.0	-55.20	302.27	1.91	-53.29
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004824103	0	36	-1.0	-52.91	318.18	3.67	-49.24
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004824104	0	28	-1.0	-55.30	285.29	1.27	-54.03
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004824105	0	31	-1.0	-57.59	283.12	2.45	-55.14
COC(=O)NCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824106	0	31	-1.0	-47.63	290.91	-2.70	-50.33
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)SC	REAL250004824107	0	30	-1.0	-53.78	283.03	1.23	-52.55
CCSCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824108	0	33	-1.0	-49.45	308.19	2.15	-47.30
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)O1	REAL250004824109	0	33	-1.0	-55.41	304.86	2.11	-53.30
CCC1=NNC(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)=C1	REAL250004824110	0	33	-1.0	-50.18	303.56	0.23	-49.95
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004824111	0	37	-1.0	-53.08	319.33	1.30	-51.78
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004824112	0	32	-1.0	-53.34	286.53	-0.52	-53.86
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004824113	0	32	-1.0	-49.54	296.11	1.71	-47.83
COCCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824114	0	33	-1.0	-53.58	297.17	-0.14	-53.72
CCOC(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824115	0	33	-1.0	-55.40	296.79	0.95	-54.45
CCOCCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824116	0	36	-1.0	-53.60	319.02	0.83	-52.77
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004824117	0	36	-1.0	-49.87	317.79	0.81	-49.06
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004824118	0	34	-1.0	-57.20	311.93	0.21	-56.99
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004824119	0	31	-1.0	-61.39	284.39	1.05	-60.34
COC(=O)C(C)S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004824120	0	34	-1.0	-55.01	308.24	1.83	-53.18
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004824121	0	33	-1.0	-56.64	300.45	3.28	-53.36
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004824122	0	36	-1.0	-52.60	305.19	2.61	-49.99
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004824123	0	36	-1.0	-55.94	311.93	3.77	-52.17
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004824124	0	30	-1.0	-51.01	291.41	2.13	-48.88
CCCCC(CC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824125	0	41	-1.0	-51.70	338.96	4.31	-47.39
CCC(CC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824126	0	35	-1.0	-51.94	293.96	2.50	-49.44
CCCCCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824127	0	38	-1.0	-51.22	327.41	3.31	-47.91
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004824128	0	33	-1.0	-59.23	302.22	-1.48	-60.71
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004824129	0	34	-1.0	-57.88	298.09	1.04	-56.84
COCCSCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824130	0	34	-1.0	-51.63	320.20	0.42	-51.21
CCOC1CC1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824131	0	34	-1.0	-50.89	307.50	0.89	-50.00
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004824132	0	31	-1.0	-47.74	285.43	1.20	-46.54
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004824133	0	33	-1.0	-50.10	301.21	-1.46	-51.56
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004824134	0	30	-1.0	-55.66	283.38	1.32	-54.34
C=CCSCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824135	0	31	-1.0	-52.64	298.75	2.09	-50.55
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004824136	0	30	-1.0	-55.70	279.93	0.96	-54.74
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004824137	0	34	-1.0	-58.08	303.27	2.96	-55.12
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004824138	0	33	-1.0	-51.30	303.57	2.11	-49.19
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004824139	0	32	-1.0	-50.57	300.79	1.19	-49.38
COC(=O)C(C)S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004824140	0	37	-1.0	-55.12	321.51	2.29	-52.83
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824141	0	36	-1.0	-49.72	321.52	-0.65	-50.37
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004824142	0	33	-1.0	-50.58	303.82	1.17	-49.41
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004824143	0	33	-1.0	-60.28	299.58	0.09	-60.19
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004824144	0	33	-1.0	-53.36	304.79	1.98	-51.38
CCCCSCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824145	0	36	-1.0	-52.70	329.52	2.93	-49.77
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CSC	REAL250004824146	0	27	-1.0	-52.97	265.06	0.45	-52.52
CCC(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824147	0	32	-1.0	-52.13	280.08	1.50	-50.63
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCSC	REAL250004824148	0	30	-1.0	-49.39	286.73	1.26	-48.13
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004824149	0	36	-1.0	-53.75	321.38	2.46	-51.29
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004824150	0	32	-1.0	-52.93	282.43	1.22	-51.71
CCCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824151	0	32	-1.0	-51.76	284.99	1.57	-50.19
CCCCCCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824152	0	41	-1.0	-51.19	348.91	4.09	-47.10
CCCSCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824153	0	33	-1.0	-52.48	307.44	2.34	-50.14
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004824154	0	34	-1.0	-53.09	299.01	2.91	-50.18
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004824155	0	34	-1.0	-55.30	297.42	2.59	-52.71
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004824156	0	30	-1.0	-54.57	274.36	0.17	-54.40
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004824157	0	33	-1.0	-52.79	300.50	1.16	-51.63
CCOC(CC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824158	0	36	-1.0	-54.07	317.24	1.99	-52.08
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004824159	0	39	-1.0	-55.25	337.81	2.61	-52.64
CCCC(C)=CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824160	0	36	-1.0	-52.85	314.66	2.82	-50.03
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004824161	0	29	-1.0	-67.64	282.94	-2.69	-70.33
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004824162	0	37	-1.0	-55.43	327.65	2.73	-52.70
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004824163	0	30	-1.0	-54.57	274.36	0.17	-54.40
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004824164	0	36	-1.0	-51.44	309.88	2.81	-48.63
COC(=O)C(C)S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004824165	0	33	-1.0	-54.79	296.84	0.98	-53.81
C=CCCOCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824166	0	34	-1.0	-54.15	310.88	1.61	-52.54
COCCOCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824167	0	37	-1.0	-51.65	331.14	-0.68	-52.33
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004824168	0	31	-1.0	-48.73	281.95	-2.22	-50.95
CCCOCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824169	0	33	-1.0	-54.01	297.48	1.23	-52.78
CCCCOC(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824170	0	39	-1.0	-55.21	339.79	2.52	-52.69
COC(=O)C(C)S(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004824171	0	39	-1.0	-54.26	337.14	2.34	-51.92
COCCCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824172	0	36	-1.0	-51.18	318.66	0.64	-50.54
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824173	0	37	-1.0	-55.21	331.10	2.30	-52.91
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004824174	0	29	-1.0	-54.18	287.72	0.20	-53.98
CCC(OC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824175	0	33	-1.0	-53.41	295.69	0.99	-52.42
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004824176	0	30	-1.0	-51.99	278.56	0.58	-51.41
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004824177	0	33	-1.0	-54.94	304.24	0.98	-53.96
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004824178	0	36	-1.0	-53.09	322.83	3.85	-49.24
CCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824179	0	35	-1.0	-53.78	296.65	1.71	-52.07
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004824180	0	39	-1.0	-53.05	314.95	2.97	-50.08
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004824181	0	33	-1.0	-53.22	294.23	0.75	-52.47
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004824182	0	37	-1.0	-52.50	309.01	0.53	-51.97
CCCC(C)CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824183	0	38	-1.0	-50.93	319.36	2.96	-47.97
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004824184	0	41	-1.0	-51.39	337.10	3.28	-48.11
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004824185	0	34	-1.0	-50.53	294.59	0.36	-50.17
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004824186	0	26	-1.0	-57.47	264.75	-0.59	-58.06
CCC=C(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824187	0	33	-1.0	-54.71	292.42	2.39	-52.32
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004824188	0	29	-1.0	-55.81	275.87	-2.16	-57.97
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004824189	0	36	-1.0	-54.46	304.38	2.41	-52.05
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004824190	0	26	-1.0	-56.20	256.88	-3.16	-59.36
COC(=O)NCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824191	0	34	-1.0	-54.92	313.04	-2.07	-56.99
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004824192	0	37	-1.0	-52.45	317.31	3.41	-49.04
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004824193	0	41	-1.0	-51.90	340.22	3.26	-48.64
CCC(CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC)C(C)C	REAL250004824194	0	41	-1.0	-51.98	325.44	2.87	-49.11
COCC(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824195	0	33	-1.0	-49.69	294.79	-0.04	-49.73
C=CCOCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824196	0	31	-1.0	-54.47	288.89	1.00	-53.47
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004824197	0	33	-1.0	-57.13	302.16	0.69	-56.44
CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)C=N1	REAL250004824198	0	33	-1.0	-54.75	304.97	1.17	-53.58
CCCCOCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824199	0	36	-1.0	-54.36	319.57	1.83	-52.53
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004824200	0	37	-1.0	-50.93	312.32	1.04	-49.89
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004824201	0	33	-1.0	-49.66	304.55	1.99	-47.67
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004824202	0	34	-1.0	-54.05	306.48	3.75	-50.30
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004824203	0	39	-1.0	-53.27	324.43	3.35	-49.92
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004824204	0	33	-1.0	-51.47	294.53	2.54	-48.93
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004824205	0	35	-1.0	-51.42	295.98	2.02	-49.40
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004824206	0	34	-1.0	-50.32	302.98	2.49	-47.83
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004824207	0	38	-1.0	-50.93	308.45	2.16	-48.77
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004824208	0	33	-1.0	-56.15	287.86	0.62	-55.53
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004824209	0	35	-1.0	-50.05	295.41	0.31	-49.74
CCCC(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824210	0	35	-1.0	-52.36	301.58	2.25	-50.11
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004824211	0	32	-1.0	-56.25	294.07	-0.76	-57.01
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004824212	0	38	-1.0	-52.07	318.72	2.48	-49.59
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004824213	0	31	-1.0	-52.54	277.53	1.80	-50.74
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)N=CO1	REAL250004824214	0	32	-1.0	-56.09	295.77	-1.41	-57.50
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCCCSC	REAL250004824215	0	36	-1.0	-50.91	329.73	2.81	-48.10
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004824216	0	34	-1.0	-51.65	295.63	0.24	-51.41
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004824217	0	39	-1.0	-53.93	318.49	2.97	-50.96
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004824218	0	33	-1.0	-55.27	302.26	2.39	-52.88
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004824219	0	33	-1.0	-52.50	289.90	2.09	-50.41
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824220	0	38	-1.0	-50.29	309.41	2.30	-47.99
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004824221	0	32	-1.0	-52.70	290.83	1.26	-51.44
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004824222	0	39	-1.0	-53.30	323.30	3.34	-49.96
CCC1(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)CC1	REAL250004824223	0	33	-1.0	-54.54	294.14	2.21	-52.33
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004824224	0	30	-1.0	-54.48	287.10	2.11	-52.37
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004824225	0	33	-1.0	-56.35	301.85	1.78	-54.57
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004824226	0	36	-1.0	-51.62	311.14	3.06	-48.56
C=CCOCCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824227	0	37	-1.0	-53.78	331.92	1.40	-52.38
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004824228	0	29	-1.0	-53.96	269.17	0.08	-53.88
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004824229	0	29	-1.0	-46.67	281.62	1.18	-45.49
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004824230	0	33	-1.0	-52.04	292.49	2.13	-49.91
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004824231	0	33	-1.0	-52.33	303.56	1.95	-50.38
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004824232	0	41	-1.0	-52.40	330.02	2.99	-49.41
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004824233	0	32	-1.0	-57.94	291.50	1.14	-56.80
CCC1(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)CCC1	REAL250004824234	0	36	-1.0	-55.33	305.74	2.32	-53.01
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004824235	0	39	-1.0	-53.85	321.94	3.54	-50.31
CCOCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824236	0	33	-1.0	-49.53	297.52	0.06	-49.47
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004824237	0	37	-1.0	-51.44	318.69	0.84	-50.60
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004824238	0	33	-1.0	-54.38	287.90	1.87	-52.51
C=CCCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824239	0	33	-1.0	-51.68	297.80	2.13	-49.55
COC(=O)C(C)S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004824240	0	35	-1.0	-57.54	311.44	-0.11	-57.65
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004824241	0	37	-1.0	-54.79	317.21	3.42	-51.37
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004824242	0	30	-1.0	-47.86	281.96	1.48	-46.38
CCCC1(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)CC1	REAL250004824243	0	36	-1.0	-54.62	314.21	3.12	-51.50
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824244	0	41	-1.0	-55.42	328.52	2.67	-52.75
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004824245	0	31	-1.0	-55.50	280.03	1.93	-53.57
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004824246	0	31	-1.0	-61.01	288.80	1.94	-59.07
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004824247	0	31	-1.0	-54.88	280.59	2.20	-52.68
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004824248	0	37	-1.0	-55.88	316.13	1.87	-54.01
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004824249	0	34	-1.0	-54.38	296.14	0.35	-54.03
CCC1(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)COC1	REAL250004824250	0	34	-1.0	-53.60	297.19	-0.07	-53.67
COCC(C)CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824251	0	36	-1.0	-52.40	312.58	0.65	-51.75
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004824252	0	32	-1.0	-52.99	296.84	1.22	-51.77
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824253	0	36	-1.0	-54.79	313.61	3.93	-50.86
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004824254	0	34	-1.0	-51.89	300.50	-1.24	-53.13
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004824255	0	32	-1.0	-53.38	290.87	1.22	-52.16
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824256	0	36	-1.0	-53.25	306.18	2.61	-50.64
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004824257	0	34	-1.0	-53.97	299.25	2.92	-51.05
CCC(CC)CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824258	0	38	-1.0	-52.06	316.48	2.62	-49.44
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004824259	0	29	-1.0	-49.27	280.44	0.89	-48.38
CCCC1(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)CCC1	REAL250004824260	0	39	-1.0	-55.79	326.60	3.12	-52.67
CCC(=CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC)CC	REAL250004824261	0	36	-1.0	-52.44	311.18	2.94	-49.50
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004824262	0	32	-1.0	-53.57	295.47	1.45	-52.12
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004824263	0	39	-1.0	-51.93	324.74	3.43	-48.50
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004824264	0	37	-1.0	-54.08	316.72	3.41	-50.67
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004824265	0	36	-1.0	-54.99	307.26	2.56	-52.43
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004824266	0	31	-1.0	-48.56	286.78	1.60	-46.96
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004824267	0	32	-1.0	-54.68	296.82	1.41	-53.27
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004824267	1	32	-1.0	-57.11	298.02	0.82	-56.29
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004824268	0	33	-1.0	-53.06	289.14	2.14	-50.92
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004824269	0	33	-1.0	-56.63	304.48	1.99	-54.64
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824270	0	35	-1.0	-49.03	313.21	1.51	-47.52
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824271	0	37	-1.0	-51.82	320.14	3.56	-48.26
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=CSC	REAL250004824272	0	28	-1.0	-52.46	277.64	0.93	-51.53
CCC1CCC(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)O1	REAL250004824273	0	37	-1.0	-57.40	319.65	2.24	-55.16
CCC1(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)CCCC1	REAL250004824274	0	39	-1.0	-53.30	317.07	3.90	-49.40
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004824275	0	37	-1.0	-52.14	320.15	4.03	-48.11
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004824276	0	33	-1.0	-52.60	288.53	2.14	-50.46
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004824277	0	32	-1.0	-58.24	296.33	1.36	-56.88
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004824278	0	33	-1.0	-55.22	304.67	1.96	-53.26
CCCC(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)C(C)C	REAL250004824279	0	41	-1.0	-51.72	331.13	3.98	-47.74
CCCC(CCC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824280	0	41	-1.0	-51.99	338.94	4.30	-47.69
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004824281	0	29	-1.0	-54.47	286.90	1.72	-52.75
COCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824282	0	36	-1.0	-50.76	314.03	0.42	-50.34
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004824283	0	30	-1.0	-53.71	282.17	1.32	-52.39
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004824284	0	33	-1.0	-53.55	301.97	2.00	-51.55
COCCC1(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)CC1	REAL250004824285	0	37	-1.0	-53.96	326.38	1.41	-52.55
CCC(SC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824286	0	33	-1.0	-50.39	303.30	2.07	-48.32
COC(=O)C(C)S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004824287	0	37	-1.0	-55.63	318.60	2.23	-53.40
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004824288	0	34	-1.0	-56.38	296.26	1.28	-55.10
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004824289	0	34	-1.0	-55.24	297.69	2.79	-52.45
CCC(C)OCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824290	0	36	-1.0	-54.85	317.03	1.97	-52.88
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004824291	0	33	-1.0	-52.97	289.11	1.96	-51.01
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004824292	0	37	-1.0	-55.24	309.94	3.01	-52.23
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004824293	0	34	-1.0	-55.08	304.92	2.32	-52.76
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004824294	0	31	-1.0	-55.03	278.38	-0.68	-55.71
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004824295	0	36	-1.0	-53.33	300.55	2.55	-50.78
COCCCOCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824296	0	37	-1.0	-55.99	331.16	0.30	-55.69
COC(=O)C(C)S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004824297	0	36	-1.0	-55.35	310.87	1.37	-53.98
COCCCC(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824298	0	39	-1.0	-51.61	335.25	1.32	-50.29
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004824299	0	36	-1.0	-52.52	323.89	2.76	-49.76
C#CCCCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824300	0	34	-1.0	-51.64	312.27	2.87	-48.77
COCC1(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)CC1	REAL250004824301	0	34	-1.0	-56.46	302.49	1.41	-55.05
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004824302	0	29	-1.0	-52.56	274.13	-2.22	-54.78
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004824303	0	32	-1.0	-53.01	296.13	-1.48	-54.49
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004824304	0	26	-1.0	-44.98	273.24	1.37	-43.61
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824305	0	34	-1.0	-48.87	312.05	-1.99	-50.86
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004824306	0	37	-1.0	-55.65	314.25	3.56	-52.09
C#CCOCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824307	0	32	-1.0	-50.34	303.30	0.61	-49.73
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824308	0	41	-1.0	-50.74	326.89	3.28	-47.46
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004824309	0	37	-1.0	-53.29	316.39	0.91	-52.38
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004824310	0	36	-1.0	-53.56	305.66	2.52	-51.04
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004824311	0	30	-1.0	-52.56	286.46	1.21	-51.35
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004824312	0	28	-1.0	-48.84	268.95	0.62	-48.22
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824313	0	38	-1.0	-54.65	312.58	2.18	-52.47
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004824314	0	35	-1.0	-55.49	307.90	0.81	-54.68
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004824315	0	32	-1.0	-54.20	286.11	0.39	-53.81
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004824316	0	33	-1.0	-52.01	305.06	1.73	-50.28
CC#CCCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824317	0	34	-1.0	-54.04	312.02	3.23	-50.81
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004824318	0	34	-1.0	-50.62	295.46	-0.19	-50.81
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004824319	0	34	-1.0	-52.66	295.03	2.65	-50.01
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004824320	0	36	-1.0	-51.46	307.90	-1.84	-53.30
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004824321	0	34	-1.0	-52.10	296.80	0.28	-51.82
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004824322	0	30	-1.0	-48.94	280.09	-2.12	-51.06
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004824323	0	29	-1.0	-49.28	281.72	0.55	-48.73
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004824324	0	36	-1.0	-51.60	308.09	-2.10	-53.70
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004824325	0	37	-1.0	-55.99	309.64	0.84	-55.15
C#CCCCCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824326	0	37	-1.0	-53.48	333.77	3.65	-49.83
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004824327	0	39	-1.0	-53.49	326.23	3.05	-50.44
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004824328	0	36	-1.0	-52.57	316.13	0.82	-51.75
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004824329	0	36	-1.0	-53.83	318.95	3.52	-50.31
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004824330	0	36	-1.0	-53.78	318.93	3.51	-50.27
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824331	0	38	-1.0	-52.01	314.16	2.65	-49.36
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004824332	0	39	-1.0	-53.68	339.29	1.57	-52.11
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004824333	0	34	-1.0	-53.35	300.95	0.19	-53.16
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)CCC1	REAL250004824334	0	37	-1.0	-54.14	317.48	3.55	-50.59
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004824335	0	37	-1.0	-55.46	315.21	1.00	-54.46
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004824336	0	37	-1.0	-49.98	311.46	1.02	-48.96
C#CCCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824337	0	31	-1.0	-53.45	290.77	2.09	-51.36
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004824338	0	33	-1.0	-51.77	292.93	2.03	-49.74
CCC(C)CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824339	0	35	-1.0	-51.13	297.87	2.20	-48.93
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004824340	0	39	-1.0	-53.94	316.94	3.05	-50.89
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004824341	0	32	-1.0	-56.33	297.05	1.41	-54.92
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004824342	0	34	-1.0	-53.18	308.24	-0.06	-53.24
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004824343	0	30	-1.0	-56.86	283.69	1.33	-55.53
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004824344	0	30	-1.0	-59.62	281.07	-0.54	-60.16
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004824345	0	39	-1.0	-53.39	320.86	3.04	-50.35
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004824346	0	34	-1.0	-49.94	297.36	0.13	-49.81
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004824347	0	32	-1.0	-49.42	283.89	1.57	-47.85
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824348	0	33	-1.0	-52.53	299.89	1.42	-51.11
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004824349	0	37	-1.0	-55.74	310.00	3.40	-52.34
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004824350	0	30	-1.0	-53.22	282.75	0.97	-52.25
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004824351	0	32	-1.0	-50.19	297.62	-0.06	-50.25
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004824352	0	36	-1.0	-53.93	313.04	1.65	-52.28
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004824353	0	34	-1.0	-54.49	304.08	0.08	-54.41
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004824354	0	39	-1.0	-54.23	320.70	2.88	-51.35
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004824355	0	34	-1.0	-49.15	302.42	-1.94	-51.09
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004824356	0	33	-1.0	-51.54	291.97	1.92	-49.62
CCC1=NC(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)=CO1	REAL250004824357	0	32	-1.0	-55.78	300.36	-1.66	-57.44
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004824358	0	37	-1.0	-53.79	313.56	3.33	-50.46
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004824359	0	34	-1.0	-61.08	308.08	1.48	-59.60
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004824360	0	39	-1.0	-52.47	319.00	3.22	-49.25
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004824361	0	36	-1.0	-53.49	318.34	3.69	-49.80
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004824362	0	28	-1.0	-52.47	269.88	0.51	-51.96
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004824363	0	33	-1.0	-55.32	292.04	1.99	-53.33
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004824364	0	30	-1.0	-50.64	274.56	1.53	-49.11
CCOCC1(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)CC1	REAL250004824365	0	37	-1.0	-58.59	330.48	1.27	-57.32
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004824366	0	37	-1.0	-55.07	308.14	2.32	-52.75
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824367	0	41	-1.0	-54.53	333.50	3.13	-51.40
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004824368	0	30	-1.0	-55.58	286.99	1.75	-53.83
CCCCC(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824369	0	38	-1.0	-52.16	323.08	3.03	-49.13
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004824370	0	29	-1.0	-48.41	272.99	-0.64	-49.05
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004824371	0	37	-1.0	-52.68	307.19	0.99	-51.69
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004824372	0	36	-1.0	-54.51	303.96	1.30	-53.21
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004824373	0	26	-1.0	-53.95	266.06	-0.63	-54.58
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004824374	0	33	-1.0	-43.57	293.89	1.62	-41.95
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824375	0	36	-1.0	-57.12	306.98	1.08	-56.04
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004824376	0	33	-1.0	-50.32	298.86	2.07	-48.25
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004824377	0	41	0.0	-44.97	324.05	2.37	-42.60
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004824377	1	40	-1.0	-50.22	322.14	0.53	-49.69
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)C=CO1	REAL250004824378	0	33	-1.0	-55.43	301.84	1.86	-53.57
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004824379	0	37	-1.0	-53.96	312.83	0.88	-53.08
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004824380	0	34	-1.0	-60.82	303.41	2.55	-58.27
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004824381	0	37	-1.0	-50.13	304.43	0.74	-49.39
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004824382	0	29	-1.0	-56.01	285.98	0.77	-55.24
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004824383	0	34	-1.0	-50.87	310.28	2.43	-48.44
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004824384	0	29	-1.0	-51.03	276.15	1.06	-49.97
CC=C(CC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824385	0	33	-1.0	-55.29	293.40	2.09	-53.20
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004824386	0	35	-1.0	-53.49	306.74	0.55	-52.94
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004824387	0	32	-1.0	-54.14	288.54	-0.36	-54.50
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004824388	0	34	-1.0	-55.62	301.66	1.75	-53.87
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004824389	0	32	-1.0	-53.13	296.39	1.25	-51.88
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004824390	0	32	-1.0	-49.09	291.47	1.60	-47.49
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004824391	0	37	-1.0	-53.09	311.55	0.84	-52.25
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824392	0	39	-1.0	-54.17	331.81	2.24	-51.93
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004824393	0	34	-1.0	-52.37	296.51	0.13	-52.24
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004824394	0	27	-1.0	-54.66	277.04	0.88	-53.78
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004824395	0	31	-1.0	-51.31	296.72	1.87	-49.44
CCC(C)CCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824396	0	38	-1.0	-51.74	320.79	2.74	-49.00
CCC1OCCC1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824397	0	37	-1.0	-53.27	312.93	0.98	-52.29
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004824398	0	34	-1.0	-54.70	306.36	0.37	-54.33
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004824399	0	36	-1.0	-53.13	303.22	2.48	-50.65
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004824400	0	30	-1.0	-56.45	292.65	2.10	-54.35
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004824401	0	33	-1.0	-56.03	301.28	1.63	-54.40
COC(=O)C(C)S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004824402	0	27	-1.0	-52.30	266.32	-0.36	-52.66
COCC1(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)CCC1	REAL250004824403	0	37	-1.0	-56.56	318.52	1.43	-55.13
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004824404	0	29	-1.0	-53.95	278.38	-1.54	-55.49
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004824405	0	33	-1.0	-56.63	305.64	1.95	-54.68
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004824406	0	36	-1.0	-50.75	322.20	2.26	-48.49
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004824407	0	37	-1.0	-52.88	311.80	3.00	-49.88
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004824408	0	30	-1.0	-54.44	288.35	2.22	-52.22
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004824409	0	37	-1.0	-51.93	313.03	3.49	-48.44
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824410	0	33	-1.0	-53.89	295.30	2.25	-51.64
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004824411	0	27	-1.0	-51.22	265.51	0.96	-50.26
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004824412	0	39	-1.0	-54.77	321.05	2.92	-51.85
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004824413	0	27	-1.0	-50.71	278.21	0.86	-49.85
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004824414	0	39	-1.0	-53.97	334.21	3.55	-50.42
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824415	0	35	-1.0	-52.25	309.62	0.84	-51.41
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004824416	0	38	-1.0	-51.75	324.06	2.86	-48.89
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004824417	0	26	-1.0	-55.72	264.03	-0.04	-55.76
CCC1CCCC1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824418	0	39	-1.0	-54.60	321.28	3.05	-51.55
C#CCOC(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824419	0	32	-1.0	-57.48	302.58	1.49	-55.99
CCC(C)=CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824420	0	33	-1.0	-52.74	292.58	2.23	-50.51
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004824421	0	35	-1.0	-55.83	311.13	0.89	-54.94
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004824422	0	39	-1.0	-54.55	318.24	3.43	-51.12
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004824423	0	32	-1.0	-51.61	304.53	1.20	-50.41
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824424	0	33	-1.0	-52.31	290.60	1.81	-50.50
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004824425	0	31	-1.0	-53.19	297.11	2.16	-51.03
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004824426	0	34	-1.0	-53.90	305.61	3.24	-50.66
CCN1N=CC(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)=N1	REAL250004824427	0	32	-1.0	-54.08	300.19	-0.70	-54.78
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824428	0	35	-1.0	-59.98	317.65	-3.01	-62.99
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824429	0	36	-1.0	-53.14	311.00	2.51	-50.63
CCC1CC1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824430	0	33	-1.0	-52.69	289.25	2.37	-50.32
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004824431	0	32	-1.0	-57.74	289.51	1.62	-56.12
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824432	0	32	-1.0	-48.76	294.16	0.19	-48.57
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004824433	0	30	-1.0	-56.11	284.33	1.31	-54.80
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004824434	0	34	-1.0	-52.09	303.45	2.66	-49.43
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004824435	0	31	-1.0	-60.59	289.40	1.79	-58.80
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004824436	0	30	-1.0	-54.93	291.86	2.20	-52.73
CCCC(OC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824437	0	36	-1.0	-53.46	317.18	1.77	-51.69
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004824438	0	30	-1.0	-61.73	282.91	0.27	-61.46
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004824439	0	27	-1.0	-59.59	275.91	1.41	-58.18
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824440	0	39	-1.0	-52.88	328.70	1.11	-51.77
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824441	0	36	-1.0	-53.64	316.80	3.03	-50.61
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004824442	0	26	-1.0	-53.56	265.77	-0.53	-54.09
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004824443	0	37	-1.0	-57.15	314.91	2.36	-54.79
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004824444	0	32	-1.0	-55.94	296.27	-1.46	-57.40
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004824445	0	36	-1.0	-51.82	316.60	3.14	-48.68
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004824446	0	39	-1.0	-49.70	318.31	3.25	-46.45
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004824447	0	36	-1.0	-51.78	308.90	2.51	-49.27
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004824448	0	30	-1.0	-55.13	295.84	1.02	-54.11
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004824449	0	34	-1.0	-49.88	303.38	2.47	-47.41
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004824450	0	33	-1.0	-52.16	293.73	2.42	-49.74
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004824451	0	29	-1.0	-55.81	278.98	-1.39	-57.20
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004824452	0	30	-1.0	-56.27	278.74	1.94	-54.33
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824453	0	34	-1.0	-51.65	305.30	2.50	-49.15
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824454	0	39	-1.0	-55.44	329.74	0.97	-54.47
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004824455	0	31	-1.0	-49.97	282.19	-0.67	-50.64
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004824456	0	33	-1.0	-52.44	299.30	2.48	-49.96
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004824457	0	36	-1.0	-53.93	305.38	2.66	-51.27
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004824458	0	39	-1.0	-51.48	319.70	3.05	-48.43
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004824459	0	36	-1.0	-57.39	327.33	2.87	-54.52
CCOC1CC(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)C1	REAL250004824460	0	37	-1.0	-56.01	324.01	1.25	-54.76
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004824461	0	37	-1.0	-54.97	315.63	3.42	-51.55
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004824462	0	31	-1.0	-56.48	292.14	0.03	-56.45
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004824463	0	35	-1.0	-57.47	299.43	0.64	-56.83
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004824464	0	41	-1.0	-51.55	345.55	3.64	-47.91
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004824465	0	37	-1.0	-52.53	309.64	0.94	-51.59
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004824466	0	36	-1.0	-52.60	308.27	2.83	-49.77
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824467	0	39	-1.0	-55.69	327.68	2.03	-53.66
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004824468	0	33	-1.0	-62.26	301.91	0.73	-61.53
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824469	0	41	-1.0	-52.38	332.88	3.77	-48.61
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004824470	0	33	-1.0	-51.90	296.35	1.42	-50.48
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824471	0	39	-1.0	-50.88	326.79	1.03	-49.85
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004824472	0	36	-1.0	-56.44	308.92	2.58	-53.86
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004824473	0	33	-1.0	-51.02	302.48	2.44	-48.58
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004824474	0	29	-1.0	-48.10	281.47	1.17	-46.93
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004824475	0	35	-1.0	-53.92	300.42	2.77	-51.15
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004824476	0	39	-1.0	-53.67	334.27	2.30	-51.37
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004824477	0	37	-1.0	-53.12	311.29	3.20	-49.92
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004824478	0	31	-1.0	-53.78	284.38	2.46	-51.32
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004824479	0	30	-1.0	-52.76	282.54	1.84	-50.92
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004824480	0	31	-1.0	-52.19	286.89	2.26	-49.93
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004824481	0	39	-1.0	-51.95	313.25	3.07	-48.88
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004824482	0	36	-1.0	-53.29	309.95	2.83	-50.46
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004824483	0	30	-1.0	-57.89	276.32	1.77	-56.12
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824484	0	36	-1.0	-51.65	306.67	2.32	-49.33
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004824485	0	37	-1.0	-53.15	317.00	3.34	-49.81
CCN1C=CC(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)=N1	REAL250004824486	0	33	-1.0	-61.92	304.22	1.13	-60.79
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004824487	0	27	-1.0	-50.53	259.18	0.86	-49.67
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004824488	0	37	-1.0	-54.03	320.90	3.29	-50.74
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004824489	0	31	-1.0	-51.36	282.01	0.23	-51.13
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004824490	0	32	-1.0	-51.53	288.76	0.98	-50.55
COCC1(CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC)CC1	REAL250004824491	0	37	-1.0	-51.84	325.11	1.29	-50.55
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004824492	0	33	-1.0	-61.67	304.04	0.77	-60.90
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004824493	0	33	-1.0	-49.38	292.53	1.92	-47.46
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004824494	0	31	-1.0	-52.52	294.45	0.98	-51.54
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004824495	0	33	-1.0	-52.36	305.84	2.09	-50.27
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004824496	0	30	-1.0	-49.44	276.35	1.76	-47.68
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004824497	0	39	-1.0	-52.75	324.42	3.35	-49.40
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004824498	0	37	-1.0	-54.26	321.59	3.73	-50.53
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004824499	0	32	-1.0	-55.16	288.77	0.01	-55.15
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824500	0	38	-1.0	-53.72	317.57	2.66	-51.06
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004824501	0	39	-1.0	-53.40	325.00	3.11	-50.29
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004824502	0	34	-1.0	-52.73	294.48	2.57	-50.16
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004824503	0	37	-1.0	-53.16	310.67	3.31	-49.85
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004824504	0	33	-1.0	-52.52	306.57	2.68	-49.84
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004824505	0	33	-1.0	-54.40	302.73	1.97	-52.43
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824506	0	38	-1.0	-50.79	328.95	2.84	-47.95
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004824507	0	36	-1.0	-54.13	304.86	2.44	-51.69
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824508	0	37	-1.0	-57.97	311.59	2.12	-55.85
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004824509	0	33	-1.0	-49.37	303.80	2.38	-46.99
COC(=O)C(C)S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004824510	0	30	-1.0	-60.06	289.00	0.73	-59.33
CCCC=CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824511	0	33	-1.0	-53.27	297.59	2.36	-50.91
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004824512	0	29	-1.0	-62.83	280.03	0.58	-62.25
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004824513	0	30	-1.0	-56.83	281.22	0.97	-55.86
COCC(OC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824514	0	34	-1.0	-52.72	304.86	-0.38	-53.10
CCCC(OCC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824515	0	39	-1.0	-54.23	338.85	2.72	-51.51
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004824516	0	34	-1.0	-52.31	302.10	0.29	-52.02
CCOC(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)C1CC1	REAL250004824517	0	37	-1.0	-56.29	326.12	2.77	-53.52
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004824518	0	29	-1.0	-47.03	267.94	0.98	-46.05
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004824519	0	29	-1.0	-56.93	285.49	0.18	-56.75
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004824520	0	29	-1.0	-52.47	274.38	-3.37	-55.84
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004824521	0	33	-1.0	-52.74	303.34	2.77	-49.97
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004824521	1	34	0.0	-49.46	305.71	3.25	-46.21
CCOC1(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)CCC1	REAL250004824522	0	37	-1.0	-52.64	317.94	1.41	-51.23
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004824523	0	37	-1.0	-54.33	320.47	2.39	-51.94
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004824524	0	32	-1.0	-52.47	287.57	0.37	-52.10
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004824525	0	34	-1.0	-53.29	296.47	2.64	-50.65
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004824526	0	34	-1.0	-53.90	300.65	2.67	-51.23
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004824527	0	33	-1.0	-55.85	303.40	1.11	-54.74
CCOC(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)C(C)C	REAL250004824528	0	39	-1.0	-55.16	330.15	2.92	-52.24
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004824529	0	36	-1.0	-49.18	305.07	-0.44	-49.62
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004824530	0	29	-1.0	-50.83	275.53	0.53	-50.30
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824531	0	32	-1.0	-50.93	297.01	1.26	-49.67
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824532	0	36	-1.0	-49.37	314.01	-0.66	-50.03
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004824533	0	30	-1.0	-54.94	280.32	1.18	-53.76
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004824534	0	32	-1.0	-52.14	293.57	-0.54	-52.68
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004824535	0	37	-1.0	-55.55	311.00	3.32	-52.23
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004824536	0	33	-1.0	-50.46	296.94	2.01	-48.45
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824537	0	36	-1.0	-56.62	309.71	1.55	-55.07
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004824538	0	37	-1.0	-54.32	320.17	3.64	-50.68
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004824539	0	34	-1.0	-50.86	300.22	0.15	-50.71
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004824540	0	37	-1.0	-54.15	313.91	3.70	-50.45
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004824541	0	37	-1.0	-54.57	315.09	3.27	-51.30
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824542	0	36	-1.0	-49.50	313.71	1.76	-47.74
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004824543	0	28	-1.0	-56.32	270.50	-0.57	-56.89
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004824544	0	37	-1.0	-51.01	313.63	0.92	-50.09
COCC=CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824545	0	31	-1.0	-54.67	288.35	-0.14	-54.81
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004824546	0	28	-1.0	-50.04	282.59	1.04	-49.00
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004824547	0	29	-1.0	-56.92	274.77	0.40	-56.52
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004824548	0	37	-1.0	-54.65	321.61	3.51	-51.14
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004824549	0	28	-1.0	-54.78	272.72	-1.81	-56.59
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004824550	0	32	-1.0	-55.27	299.41	-1.39	-56.66
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004824551	0	30	-1.0	-55.38	283.36	1.19	-54.19
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004824552	0	34	-1.0	-66.84	300.41	-0.32	-67.16
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004824553	0	33	-1.0	-54.64	297.92	-2.19	-56.83
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004824554	0	30	-1.0	-54.35	278.75	0.34	-54.01
CCCC(CC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824555	0	38	-1.0	-52.17	315.46	3.25	-48.92
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004824556	0	35	-1.0	-55.58	317.45	3.77	-51.81
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004824557	0	37	-1.0	-52.72	310.19	3.07	-49.65
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004824558	0	33	-1.0	-54.89	298.14	2.18	-52.71
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004824559	0	34	-1.0	-51.30	303.12	-1.46	-52.76
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004824560	0	37	-1.0	-52.48	326.50	3.83	-48.65
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824561	0	36	-1.0	-49.33	303.26	2.41	-46.92
COC(=O)C(C)S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004824562	0	31	-1.0	-55.55	286.94	1.03	-54.52
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004824563	0	34	-1.0	-56.75	298.80	1.10	-55.65
C=C1CCC(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)CC1	REAL250004824564	0	37	-1.0	-52.26	315.95	3.19	-49.07
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004824565	0	37	-1.0	-53.91	310.36	1.72	-52.19
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004824566	0	37	-1.0	-54.39	312.19	3.25	-51.14
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004824567	0	34	-1.0	-54.02	296.68	2.95	-51.07
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004824568	0	33	-1.0	-58.88	305.74	1.83	-57.05
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004824569	0	37	-1.0	-53.53	313.76	3.15	-50.38
C#CCSCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824570	0	29	-1.0	-53.99	291.72	2.05	-51.94
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004824571	0	28	-1.0	-61.98	270.51	-0.10	-62.08
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004824572	0	33	-1.0	-51.25	290.29	1.57	-49.68
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824573	0	37	-1.0	-50.00	323.41	1.56	-48.44
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004824574	0	29	-1.0	-51.66	276.99	0.41	-51.25
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004824575	0	31	-1.0	-48.90	292.35	0.36	-48.54
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004824576	0	34	-1.0	-55.85	297.79	2.61	-53.24
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004824577	0	37	-1.0	-52.41	313.41	3.34	-49.07
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004824578	0	34	-1.0	-53.80	297.39	2.33	-51.47
CCCCC1(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)CC1	REAL250004824579	0	39	-1.0	-54.91	335.71	3.89	-51.02
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004824580	0	32	-1.0	-59.95	298.17	1.20	-58.75
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004824581	0	32	-1.0	-53.77	298.94	1.19	-52.58
C=CC(CC)CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824582	0	36	-1.0	-50.80	311.88	2.55	-48.25
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824583	0	37	-1.0	-50.92	319.35	0.92	-50.00
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004824584	0	34	-1.0	-53.62	301.80	-0.01	-53.63
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004824585	0	27	-1.0	-48.93	267.90	0.62	-48.31
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004824586	0	36	-1.0	-56.14	307.79	2.58	-53.56
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004824587	0	34	-1.0	-53.21	297.15	2.32	-50.89
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004824588	0	37	-1.0	-52.11	312.15	0.45	-51.66
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004824589	0	32	-1.0	-65.23	298.04	-0.44	-65.67
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004824590	0	31	-1.0	-44.97	288.28	-0.38	-45.35
CNC(=O)CCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824591	0	33	-1.0	-52.12	301.61	-1.66	-53.78
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004824592	0	35	-1.0	-53.30	304.02	0.86	-52.44
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004824593	0	39	-1.0	-51.64	334.55	3.68	-47.96
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004824594	0	37	-1.0	-58.51	317.28	1.18	-57.33
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004824595	0	37	-1.0	-53.57	306.55	3.00	-50.57
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004824596	0	35	-1.0	-54.69	302.50	0.94	-53.75
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004824597	0	33	-1.0	-54.27	306.81	1.76	-52.51
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004824598	0	36	-1.0	-51.73	310.87	2.90	-48.83
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004824599	0	30	-1.0	-52.40	275.35	1.40	-51.00
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004824600	0	34	-1.0	-55.00	311.94	3.52	-51.48
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004824601	0	32	-1.0	-52.13	297.55	1.15	-50.98
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004824602	0	34	-1.0	-55.79	302.07	1.70	-54.09
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004824603	0	29	-1.0	-50.44	287.36	0.56	-49.88
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004824604	0	30	-1.0	-55.52	279.96	1.81	-53.71
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004824605	0	32	-1.0	-47.47	286.84	1.50	-45.97
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004824606	0	32	-1.0	-55.82	288.06	1.16	-54.66
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004824607	0	33	-1.0	-54.70	295.84	2.36	-52.34
C=C(C)CCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824608	0	36	-1.0	-51.49	318.87	2.99	-48.50
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004824609	0	28	-1.0	-48.15	273.51	1.23	-46.92
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004824610	0	36	-1.0	-51.86	318.79	0.48	-51.38
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004824611	0	31	-1.0	-54.47	292.59	1.20	-53.27
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004824612	0	28	-1.0	-61.27	268.89	1.26	-60.01
C=C(C)CCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824613	0	33	-1.0	-51.40	297.91	2.01	-49.39
CCC(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)C(C)C	REAL250004824614	0	38	-1.0	-52.29	308.72	3.02	-49.27
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004824615	0	36	-1.0	-53.03	309.10	2.71	-50.32
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004824616	0	32	-1.0	-50.63	298.39	1.20	-49.43
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004824617	0	35	-1.0	-54.34	305.82	0.93	-53.41
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004824618	0	34	-1.0	-48.61	302.89	0.10	-48.51
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004824619	0	31	-1.0	-55.60	286.89	2.36	-53.24
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)OC=N1	REAL250004824620	0	32	-1.0	-52.69	295.64	-1.49	-54.18
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004824621	0	29	-1.0	-57.25	282.38	-0.02	-57.27
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004824622	0	39	-1.0	-54.74	324.39	2.72	-52.02
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004824623	0	36	-1.0	-52.81	315.14	2.32	-50.49
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004824624	0	30	-1.0	-53.83	275.37	1.41	-52.42
CCC(F)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824625	0	29	-1.0	-50.52	269.38	1.02	-49.50
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004824626	0	36	-1.0	-54.77	302.72	2.29	-52.48
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824627	0	34	-1.0	-61.83	306.16	1.84	-59.99
C#CC1(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)CCCC1	REAL250004824628	0	35	-1.0	-54.56	310.18	2.82	-51.74
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004824629	0	34	-1.0	-66.32	303.83	1.96	-64.36
CCC(CCOC)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824630	0	39	-1.0	-52.73	331.18	1.25	-51.48
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004824631	0	33	-1.0	-53.63	302.27	0.52	-53.11
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004824632	0	32	-1.0	-53.42	286.66	0.66	-52.76
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824633	0	34	-1.0	-58.07	301.48	3.34	-54.73
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004824634	0	30	-1.0	-51.61	279.09	-2.96	-54.57
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004824635	0	34	-1.0	-53.74	304.80	-1.48	-55.22
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004824636	0	27	-1.0	-48.12	258.72	1.09	-47.03
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004824637	0	28	-1.0	-53.71	271.74	-0.63	-54.34
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004824638	0	36	-1.0	-51.68	315.03	2.77	-48.91
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004824639	0	35	-1.0	-53.74	320.51	1.77	-51.97
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004824640	0	35	-1.0	-48.79	306.53	1.67	-47.12
CCCC(CC)CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824641	0	41	-1.0	-52.08	337.40	3.57	-48.51
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004824642	0	31	-1.0	-52.30	297.98	2.43	-49.87
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004824643	0	31	-1.0	-53.80	286.98	2.40	-51.40
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004824644	0	32	-1.0	-52.78	293.12	-2.46	-55.24
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004824645	0	30	-1.0	-54.07	289.37	0.21	-53.86
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004824646	0	33	-1.0	-50.71	299.05	2.05	-48.66
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004824647	0	33	-1.0	-50.74	301.54	2.38	-48.36
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004824648	0	29	-1.0	-52.46	274.39	-3.37	-55.83
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004824649	0	29	-1.0	-52.47	274.39	-3.37	-55.84
CCC(CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC)C1CC1	REAL250004824650	0	39	-1.0	-51.42	327.47	3.40	-48.02
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004824651	0	34	-1.0	-55.14	302.77	3.11	-52.03
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004824652	0	34	-1.0	-49.67	307.88	0.84	-48.83
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004824653	0	32	-1.0	-53.10	303.71	2.00	-51.10
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004824654	0	32	-1.0	-50.37	299.48	-1.63	-52.00
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004824655	0	33	-1.0	-50.28	294.81	1.95	-48.33
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004824656	0	39	-1.0	-54.54	324.07	3.22	-51.32
CCSC(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824657	0	33	-1.0	-54.47	304.97	1.92	-52.55
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004824658	0	35	-1.0	-56.22	306.99	-0.08	-56.30
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)C1	REAL250004824659	0	39	-1.0	-53.79	326.23	3.04	-50.75
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004824660	0	32	-1.0	-49.43	290.59	1.76	-47.67
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004824661	0	29	-1.0	-49.11	282.77	0.80	-48.31
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004824662	0	32	-1.0	-54.60	303.58	0.34	-54.26
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004824663	0	33	-1.0	-54.89	308.84	0.75	-54.14
CCN1C=NC(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)=N1	REAL250004824664	0	32	-1.0	-65.21	299.78	1.56	-63.65
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004824665	0	35	-1.0	-50.54	306.33	2.27	-48.27
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824666	0	30	-1.0	-49.80	293.33	1.88	-47.92
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004824667	0	39	-1.0	-52.65	325.56	3.47	-49.18
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004824668	0	39	-1.0	-51.88	333.22	3.65	-48.23
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004824669	0	39	0.0	-58.33	322.53	2.53	-55.80
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004824669	1	39	0.0	-46.09	316.30	2.69	-43.40
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824670	0	39	-1.0	-49.95	324.34	2.92	-47.03
CCC(CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC)OC	REAL250004824671	0	36	-1.0	-52.72	310.65	1.24	-51.48
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004824672	0	35	-1.0	-47.28	307.55	1.45	-45.83
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004824673	0	36	-1.0	-54.14	314.35	2.80	-51.34
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004824674	0	35	-1.0	-51.32	307.36	0.65	-50.67
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004824675	0	32	-1.0	-55.16	286.15	-0.03	-55.19
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004824676	0	34	-1.0	-52.55	295.97	2.46	-50.09
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004824677	0	32	-1.0	-52.75	292.06	1.35	-51.40
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004824678	0	39	-1.0	-53.59	330.48	3.26	-50.33
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004824679	0	31	-1.0	-51.18	291.05	1.20	-49.98
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004824680	0	33	-1.0	-45.47	298.88	1.60	-43.87
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004824681	0	34	-1.0	-55.00	311.94	3.52	-51.48
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004824682	0	35	-1.0	-54.57	307.32	0.69	-53.88
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004824683	0	33	-1.0	-53.72	294.99	1.95	-51.77
CCSCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824684	0	30	-1.0	-52.92	285.94	1.53	-51.39
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004824685	0	34	-1.0	-57.11	298.76	1.47	-55.64
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)=C1	REAL250004824686	0	32	-1.0	-58.51	306.88	3.61	-54.90
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004824687	0	35	-1.0	-55.39	301.77	0.73	-54.66
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004824688	0	34	-1.0	-53.20	306.87	2.94	-50.26
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004824689	0	34	-1.0	-48.68	307.89	2.17	-46.51
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004824690	0	37	-1.0	-52.39	313.28	3.36	-49.03
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004824691	0	37	-1.0	-52.31	316.27	3.26	-49.05
CC[C@H](CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC)C(C)C	REAL250004824692	0	41	-1.0	-51.55	324.70	3.06	-48.49
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004824693	0	34	-1.0	-53.17	295.19	2.87	-50.30
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004824694	0	35	-1.0	-55.72	312.16	0.88	-54.84
CCC=CC=CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824695	0	34	-1.0	-53.77	311.26	3.02	-50.75
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004824696	0	34	-1.0	-52.39	297.46	2.72	-49.67
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004824697	0	35	-1.0	-52.91	313.07	2.49	-50.42
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004824698	0	30	-1.0	-53.91	280.86	-0.45	-54.36
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004824699	0	31	-1.0	-54.79	291.37	-0.41	-55.20
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004824700	0	32	-1.0	-53.76	295.80	-0.49	-54.25
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004824701	0	31	-1.0	-56.98	287.57	2.11	-54.87
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004824702	0	28	-1.0	-54.79	276.95	-0.03	-54.82
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004824703	0	31	-1.0	-55.12	294.31	-0.95	-56.07
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004824704	0	37	-1.0	-53.12	313.88	3.31	-49.81
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004824705	0	32	-1.0	-54.01	286.68	0.22	-53.79
C=CC1(C(=O)[N-]S(=O)(=O)C(C)C(=O)OC)CCC1	REAL250004824706	0	34	-1.0	-54.53	296.45	2.79	-51.74
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004824707	0	35	-1.0	-52.34	302.04	0.43	-51.91
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004824708	0	34	-1.0	-54.88	300.05	2.81	-52.07
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004824709	0	33	-1.0	-52.62	306.39	1.96	-50.66
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004824710	0	28	-1.0	-54.03	270.02	0.52	-53.51
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004824711	0	37	-1.0	-53.06	314.70	0.84	-52.22
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004824712	0	30	-1.0	-54.91	274.94	-0.00	-54.91
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004824713	0	34	-1.0	-53.40	294.48	2.73	-50.67
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004824714	0	32	-1.0	-58.78	296.38	1.38	-57.40
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004824715	0	37	-1.0	-56.74	318.05	1.75	-54.99
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004824716	0	33	-1.0	-62.44	302.23	0.74	-61.70
CCCOCCCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824717	0	39	-1.0	-53.44	340.52	1.63	-51.81
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004824718	0	35	-1.0	-59.37	314.35	1.00	-58.37
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004824719	0	37	-1.0	-52.85	309.23	1.59	-51.26
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004824720	0	37	-1.0	-52.77	322.27	3.48	-49.29
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824721	0	41	-1.0	-52.42	336.96	3.41	-49.01
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004824722	0	27	-1.0	-52.38	264.01	1.00	-51.38
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004824723	0	27	-1.0	-50.90	264.93	1.14	-49.76
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004824724	0	34	-1.0	-55.48	301.33	2.85	-52.63
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004824725	0	30	-1.0	-60.14	280.31	1.18	-58.96
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004824726	0	33	-1.0	-50.78	292.11	2.25	-48.53
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004824727	0	34	-1.0	-48.83	298.36	0.25	-48.58
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004824728	0	32	-1.0	-51.13	285.62	0.00	-51.13
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004824729	0	33	-1.0	-51.83	281.58	2.13	-49.70
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004824730	0	33	-1.0	-51.69	305.99	2.35	-49.34
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004824731	0	34	-1.0	-55.45	294.19	-0.03	-55.48
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004824732	0	34	-1.0	-58.61	306.58	3.96	-54.65
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004824733	0	30	-1.0	-51.40	278.94	1.91	-49.49
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004824734	0	30	-1.0	-44.82	290.84	0.55	-44.27
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004824735	0	36	-1.0	-53.87	317.43	2.27	-51.60
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004824736	0	35	-1.0	-55.65	307.99	1.91	-53.74
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004824737	0	37	-1.0	-53.78	311.64	3.05	-50.73
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004824738	0	37	-1.0	-56.21	314.39	3.34	-52.87
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004824739	0	35	-1.0	-51.02	306.95	2.29	-48.73
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004824740	0	29	-1.0	-57.99	276.97	1.88	-56.11
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824741	0	37	-1.0	-55.42	320.70	-1.45	-56.87
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004824742	0	39	0.0	-60.90	326.71	2.66	-58.24
C#CCOCC(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824743	0	29	-1.0	-56.26	281.78	0.96	-55.30
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)C(=O)OC	REAL250004824744	0	29	-1.0	-55.16	275.38	1.92	-53.24
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004824745	0	28	-1.0	-52.20	266.37	-3.38	-55.58
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004824746	0	27	-1.0	-51.70	278.84	1.13	-50.57
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004824747	0	35	-1.0	-55.15	298.99	3.14	-52.01
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004824748	0	34	-1.0	-53.65	303.42	2.93	-50.72
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004824749	0	34	-1.0	-64.07	307.98	2.42	-61.65
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004824750	0	29	-1.0	-52.97	278.75	-2.23	-55.20
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004824751	0	34	-1.0	-61.91	309.51	2.41	-59.50
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004824752	0	34	-1.0	-58.44	299.97	2.63	-55.81
CC(C)CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824753	0	39	-1.0	-56.78	327.84	3.49	-53.29
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004824754	0	34	-1.0	-61.85	309.82	2.41	-59.44
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004824755	0	37	-1.0	-58.95	316.16	3.41	-55.54
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004824756	0	40	-1.0	-58.15	332.67	3.71	-54.44
CCOCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824757	0	37	-1.0	-58.70	324.19	2.18	-56.52
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824758	0	37	-1.0	-59.61	319.31	3.42	-56.19
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004824759	0	37	-1.0	-59.57	321.35	3.58	-55.99
CSCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824760	0	34	-1.0	-57.60	312.68	2.55	-55.05
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824761	0	39	-1.0	-57.71	328.28	3.42	-54.29
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004824762	0	39	-1.0	-58.37	329.88	3.32	-55.05
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004824763	0	36	-1.0	-56.62	310.15	2.50	-54.12
CCCCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824764	0	39	-1.0	-56.92	332.61	3.66	-53.26
CCCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824765	0	36	-1.0	-56.39	311.11	2.60	-53.79
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004824766	0	37	-1.0	-57.30	320.38	3.38	-53.92
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824767	0	37	-1.0	-59.39	322.56	2.21	-57.18
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824768	0	37	-1.0	-59.39	322.56	2.21	-57.18
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824769	0	40	-1.0	-60.28	340.62	4.30	-55.98
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004824770	0	33	-1.0	-62.62	304.33	-1.36	-63.98
C=CCCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824771	0	37	-1.0	-56.57	323.92	3.44	-53.13
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004824772	0	40	-1.0	-57.27	342.57	4.48	-52.79
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004824773	0	38	-1.0	-57.47	324.94	3.63	-53.84
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004824774	0	40	-1.0	-58.23	337.36	4.19	-54.04
CCC=CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824775	0	37	-1.0	-59.66	324.13	3.50	-56.16
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(CC(C)C)C=N2)CC1	REAL250004824776	0	40	-1.0	-60.51	342.46	4.09	-56.42
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004824777	0	36	-1.0	-59.47	317.20	1.71	-57.76
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=C1	REAL250004824778	0	40	-1.0	-57.82	339.49	3.93	-53.89
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=C1	REAL250004824779	0	40	-1.0	-59.49	334.97	3.92	-55.57
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824780	0	40	-1.0	-56.75	345.42	4.23	-52.52
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004824781	0	38	-1.0	-61.13	327.49	3.73	-57.40
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004824782	0	38	-1.0	-61.49	328.62	4.12	-57.37
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824783	0	37	-1.0	-60.49	320.05	3.48	-57.01
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=C1	REAL250004824784	0	40	-1.0	-58.40	335.92	3.73	-54.67
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004824785	0	37	-1.0	-59.18	319.66	3.30	-55.88
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=C1	REAL250004824786	0	40	-1.0	-58.57	336.57	3.84	-54.73
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=C1	REAL250004824787	0	40	-1.0	-59.11	336.57	4.12	-54.99
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824788	0	38	-1.0	-58.23	338.39	4.18	-54.05
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=C1	REAL250004824789	0	40	-1.0	-57.35	340.65	3.85	-53.50
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004824790	0	37	-1.0	-59.57	321.35	3.58	-55.99
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004824791	0	37	-1.0	-59.06	321.33	3.30	-55.76
CCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824792	0	33	-1.0	-56.83	289.45	2.13	-54.70
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824793	0	40	-1.0	-58.37	339.65	4.05	-54.32
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824794	0	40	-1.0	-59.63	342.75	4.35	-55.28
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824795	0	40	-1.0	-59.41	340.63	4.19	-55.22
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824796	0	40	-1.0	-57.62	338.81	3.71	-53.91
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824797	0	40	-1.0	-58.70	337.27	4.08	-54.62
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)CCCC#N)=C1	REAL250004824798	0	37	-1.0	-59.85	331.97	3.40	-56.45
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CC2C)=C1	REAL250004824799	0	40	-1.0	-57.99	341.77	4.34	-53.65
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004824800	0	38	-1.0	-59.70	332.41	4.09	-55.61
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004824801	0	34	-1.0	-57.42	306.79	2.95	-54.47
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824802	0	40	-1.0	-59.27	345.79	4.26	-55.01
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)CF)=C1	REAL250004824803	0	36	-1.0	-51.81	316.13	2.62	-49.19
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1	REAL250004824804	0	35	-1.0	-52.82	321.12	3.04	-49.78
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1	REAL250004824805	0	35	-1.0	-65.63	316.89	2.92	-62.71
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824806	0	40	-1.0	-57.08	345.41	4.12	-52.96
CC(C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1)=C1CC1	REAL250004824807	0	38	-1.0	-61.44	334.34	4.45	-56.99
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824808	0	36	-1.0	-55.57	317.58	2.93	-52.64
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004824809	0	34	-1.0	-62.83	306.18	2.97	-59.86
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004824810	0	38	-1.0	-59.44	335.00	4.04	-55.40
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004824811	0	37	-1.0	-59.57	321.35	3.58	-55.99
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824812	0	37	-1.0	-59.91	322.39	2.21	-57.70
CC(C)CN1C=NC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=C1	REAL250004824813	0	40	-1.0	-58.51	329.62	4.12	-54.39
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824814	0	36	-1.0	-60.54	329.97	2.71	-57.83
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)C=N1	REAL250004824815	0	36	-1.0	-60.77	322.87	4.08	-56.69
CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C1CC1)[C@@H]3C2	REAL250004824816	0	40	0.0	-11.24	283.30	5.24	-6.00
CC(C)CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824817	0	45	0.0	-9.66	311.80	5.64	-4.02
CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)C1CCC1)[C@@H]3C2	REAL250004824818	0	43	0.0	-9.91	293.62	5.52	-4.39
CC(C)=CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824819	0	43	0.0	-11.82	302.43	5.76	-6.06
CC1CC1C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824820	0	43	0.0	-11.11	304.84	5.91	-5.20
CCC(C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824821	0	45	0.0	-20.75	303.62	5.19	-15.56
CC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824822	0	36	0.0	-10.88	252.39	3.73	-7.15
CC(C)C(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824823	0	42	0.0	-10.51	290.41	5.17	-5.34
CCCCC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824824	0	45	0.0	-10.00	314.34	5.81	-4.19
CCCC(=O)N1[C@@H]2C[C@H]3CC[C@]2(CS1(=O)=O)C3(C)C	REAL250004824825	0	42	0.0	-10.06	294.11	5.06	-5.00
CC1(C)[C@@H]2CC[C@]13CS(=O)(=O)N(C(=O)CC1CC1)[C@@H]3C2	REAL250004824826	0	43	0.0	-10.29	302.14	5.79	-4.50
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CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=CO1	REAL250004824856	0	32	-1.0	-50.50	279.36	0.42	-50.08
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CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004824863	0	38	-1.0	-51.39	316.04	3.04	-48.35
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004824864	0	38	-1.0	-53.22	321.42	3.08	-50.14
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CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=NN1C	REAL250004824869	0	35	-1.0	-51.18	298.54	-0.10	-51.28
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=N1	REAL250004824870	0	34	-1.0	-55.38	296.05	0.47	-54.91
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=C1	REAL250004824871	0	38	-1.0	-51.72	321.36	3.24	-48.48
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C(C)=C1	REAL250004824872	0	38	-1.0	-51.07	316.05	3.05	-48.02
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004824873	0	35	-1.0	-52.83	300.02	2.43	-50.40
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=C1C	REAL250004824874	0	38	-1.0	-53.43	316.99	2.97	-50.46
CCOCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824875	0	32	-1.0	-49.69	275.55	-0.42	-50.11
CC(C)CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824876	0	37	-1.0	-47.11	301.54	1.43	-45.68
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=N1	REAL250004824877	0	32	-1.0	-50.68	283.02	-0.55	-51.23
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC=CCC1	REAL250004824878	0	36	-1.0	-47.85	294.86	1.83	-46.02
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C(C)O1	REAL250004824879	0	35	-1.0	-50.96	301.27	1.25	-49.71
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824880	0	38	-1.0	-48.56	318.14	2.88	-45.68
N#CCSCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824881	0	30	-1.0	-50.17	284.85	0.43	-49.74
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824882	0	33	-1.0	-52.49	282.13	1.59	-50.90
COC(=O)NCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824883	0	33	-1.0	-43.61	290.48	-3.54	-47.15
CSC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824884	0	32	-1.0	-49.15	282.49	0.37	-48.78
CCSCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824885	0	35	-1.0	-45.06	307.18	1.49	-43.57
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)O1	REAL250004824886	0	35	-1.0	-51.90	304.43	1.26	-50.64
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004824887	0	35	-1.0	-45.98	303.13	-0.62	-46.60
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O=C([N-]S(=O)(=O)C1CCCOC1)C1COCCO1	REAL250004824889	0	34	-1.0	-48.94	285.97	-1.34	-50.28
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824890	0	34	-1.0	-45.24	295.09	1.05	-44.19
COCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824891	0	35	-1.0	-48.64	296.15	-0.80	-49.44
CCOC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824892	0	35	-1.0	-50.39	295.78	0.28	-50.11
CCOCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824893	0	38	-1.0	-48.65	318.00	0.17	-48.48
CC(C)OCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824894	0	38	-1.0	-45.49	316.78	0.15	-45.34
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824895	0	36	-1.0	-53.21	311.22	-0.64	-53.85
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824896	0	33	-1.0	-56.71	283.96	0.20	-56.51
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824897	0	36	-1.0	-48.02	313.36	0.49	-47.53
O=C(COCC1CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004824898	0	36	-1.0	-50.23	307.22	1.17	-49.06
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=C1	REAL250004824899	0	35	-1.0	-52.27	300.02	2.44	-49.83
O=C(CC1CCCC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004824900	0	38	-1.0	-47.71	304.04	2.00	-45.71
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1C	REAL250004824901	0	38	-1.0	-51.54	312.09	2.93	-48.61
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004824902	0	32	-1.0	-46.61	290.98	1.29	-45.32
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824903	0	43	-1.0	-46.89	336.12	3.38	-43.51
CCC(CC)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824904	0	37	-1.0	-47.08	295.78	1.90	-45.18
CCCCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824905	0	40	-1.0	-46.76	326.97	2.47	-44.29
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824906	0	35	-1.0	-54.42	301.77	-2.31	-56.73
O=C(CC1CCCO1)[N-]S(=O)(=O)C1CCCOC1	REAL250004824907	0	36	-1.0	-52.99	297.08	0.38	-52.61
COCCSCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824908	0	36	-1.0	-46.76	319.18	-0.24	-47.00
CCOC1CC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824909	0	36	-1.0	-53.99	304.58	1.25	-52.74
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824910	0	33	-1.0	-43.36	284.99	0.35	-43.01
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824911	0	36	-1.0	-43.17	303.82	1.05	-42.12
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824912	0	35	-1.0	-45.78	300.21	-2.13	-47.91
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)O1	REAL250004824913	0	32	-1.0	-52.13	282.94	0.48	-51.65
C=CCSCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824914	0	33	-1.0	-48.26	298.31	1.25	-47.01
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)OC=C1	REAL250004824915	0	32	-1.0	-51.67	278.92	0.30	-51.37
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)N1C	REAL250004824916	0	36	-1.0	-53.07	301.97	2.08	-50.99
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CC(C2CC2)=NN1	REAL250004824917	0	36	-1.0	-46.24	311.58	0.15	-46.09
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1CCCOC1	REAL250004824918	0	35	-1.0	-47.16	303.14	1.27	-45.89
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824919	0	34	-1.0	-46.58	299.58	0.56	-46.02
O=C(COC1CCCC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004824920	0	39	-1.0	-50.67	320.24	1.65	-49.02
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824921	0	38	-1.0	-45.44	320.50	-1.31	-46.75
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1CCCOC1	REAL250004824922	0	35	-1.0	-46.76	303.38	0.32	-46.44
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824923	0	35	-1.0	-55.60	298.56	-0.57	-56.17
CC(C)SCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824924	0	35	-1.0	-48.56	303.78	1.32	-47.24
CCCCSCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824925	0	38	-1.0	-47.82	328.50	2.27	-45.55
CSCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824926	0	29	-1.0	-48.11	264.04	-0.21	-48.32
CSCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824927	0	32	-1.0	-44.93	285.71	0.60	-44.33
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824928	0	38	-1.0	-48.97	320.37	1.80	-47.17
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824929	0	36	-1.0	-57.51	305.94	2.15	-55.36
CCCCCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824930	0	43	-1.0	-46.82	348.47	3.25	-43.57
CCCSCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824931	0	35	-1.0	-48.05	307.00	1.48	-46.57
CC(=CC(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004824932	0	36	-1.0	-49.00	298.58	2.05	-46.95
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004824933	0	40	-1.0	-49.64	326.50	3.34	-46.30
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COC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824935	0	32	-1.0	-49.94	273.92	-0.68	-50.62
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004824936	0	35	-1.0	-47.61	299.07	0.49	-47.12
CCOC(CC)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824937	0	38	-1.0	-49.55	317.11	1.10	-48.45
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824938	0	41	-1.0	-50.70	337.38	1.76	-48.94
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824939	0	38	-1.0	-48.73	313.49	2.16	-46.57
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824940	0	31	-1.0	-62.14	282.50	-3.53	-65.67
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824941	0	39	-1.0	-51.02	327.44	1.85	-49.17
COC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824942	0	32	-1.0	-49.94	273.92	-0.68	-50.62
CC(CC(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004824943	0	38	-1.0	-46.70	309.04	2.16	-44.54
CC(C)OCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824944	0	35	-1.0	-50.02	295.82	0.32	-49.70
C=CCCOCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824945	0	36	-1.0	-49.32	309.86	0.95	-48.37
COCCOCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824946	0	39	-1.0	-47.23	330.13	-1.34	-48.57
O=C([N-]S(=O)(=O)C1CCCOC1)C1CNC(=O)C1	REAL250004824947	0	33	-1.0	-44.14	281.51	-3.06	-47.20
CCCOCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824948	0	35	-1.0	-49.61	297.05	0.38	-49.23
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824949	0	41	-1.0	-50.27	338.77	1.85	-48.42
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824950	0	41	-1.0	-49.46	336.12	1.68	-47.78
COCCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824951	0	38	-1.0	-46.46	317.65	-0.02	-46.48
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824952	0	39	-1.0	-49.88	330.08	1.63	-48.25
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)S1	REAL250004824953	0	31	-1.0	-49.45	286.71	-0.46	-49.91
CCC(OC)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824954	0	35	-1.0	-50.26	290.58	0.01	-50.25
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824955	0	32	-1.0	-46.78	277.13	-0.09	-46.87
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CCCOC2)C=N1	REAL250004824956	0	35	-1.0	-50.32	303.80	0.14	-50.18
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004824957	0	38	-1.0	-48.90	322.39	3.01	-45.89
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824958	0	37	-1.0	-48.73	295.63	1.05	-47.68
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCCCCC1	REAL250004824959	0	41	-1.0	-48.45	314.08	2.44	-46.01
COC(C)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824960	0	35	-1.0	-48.91	293.79	-0.08	-48.99
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCOCC1	REAL250004824961	0	39	-1.0	-47.05	307.88	-0.10	-47.15
CCCC(C)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824962	0	40	-1.0	-46.61	318.93	2.12	-44.49
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824963	0	43	-1.0	-46.74	336.08	2.62	-44.12
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCCOC1	REAL250004824964	0	36	-1.0	-46.24	294.05	-0.45	-46.69
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CSC=N1	REAL250004824965	0	28	-1.0	-53.79	264.32	-1.44	-55.23
CCC=C(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824966	0	35	-1.0	-50.29	291.99	1.55	-48.74
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)N=CO1	REAL250004824967	0	31	-1.0	-52.22	273.85	-3.04	-55.26
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCC1	REAL250004824968	0	38	-1.0	-49.35	302.80	1.84	-47.51
O=C([N-]S(=O)(=O)C1CCCOC1)C1=COC=N1	REAL250004824969	0	28	-1.0	-52.34	255.86	-3.83	-56.17
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824970	0	36	-1.0	-49.96	312.61	-2.91	-52.87
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004824971	0	39	-1.0	-48.18	316.88	2.57	-45.61
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824972	0	43	-1.0	-47.26	339.21	2.60	-44.66
CCC(CC(=O)[N-]S(=O)(=O)C1CCCOC1)C(C)C	REAL250004824973	0	43	-1.0	-47.99	328.52	2.31	-45.68
COCC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824974	0	35	-1.0	-45.30	294.36	-0.89	-46.19
C=CCOCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824975	0	33	-1.0	-49.99	288.45	0.16	-49.83
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824976	0	35	-1.0	-51.91	301.15	0.02	-51.89
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=N1	REAL250004824977	0	35	-1.0	-50.73	304.53	0.32	-50.41
CCCCOCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824978	0	38	-1.0	-49.45	318.55	1.17	-48.28
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004824979	0	39	-1.0	-46.47	311.89	0.20	-46.27
CSCC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824980	0	35	-1.0	-45.28	304.12	1.15	-44.13
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC2=CC=CC=C21	REAL250004824981	0	36	-1.0	-49.91	305.92	2.94	-46.97
CC1CCCC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004824982	0	41	-1.0	-48.84	323.87	2.55	-46.29
O=C(CCC1CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004824983	0	35	-1.0	-47.00	293.95	1.73	-45.27
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824984	0	37	-1.0	-46.92	295.54	1.18	-45.74
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCSCC1	REAL250004824985	0	36	-1.0	-45.62	302.54	1.64	-43.98
CC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C(C)(C)C	REAL250004824986	0	40	-1.0	-46.08	307.45	1.50	-44.58
COC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824987	0	35	-1.0	-51.23	287.42	-0.23	-51.46
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC2CCC1O2	REAL250004824988	0	37	-1.0	-52.86	298.92	-0.14	-53.00
CCCC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824989	0	37	-1.0	-47.82	301.14	1.41	-46.41
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)N=NN1C	REAL250004824990	0	34	-1.0	-53.26	294.53	-1.56	-54.82
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824991	0	40	-1.0	-47.39	317.71	1.82	-45.57
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC=CC1	REAL250004824992	0	33	-1.0	-47.88	276.52	1.14	-46.74
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)N=CO1	REAL250004824993	0	34	-1.0	-52.83	295.34	-2.26	-55.09
CSCCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824994	0	38	-1.0	-46.16	328.71	2.15	-44.01
O=C(CC1CCOC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004824995	0	36	-1.0	-47.30	295.93	-0.52	-47.82
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004824996	0	41	-1.0	-48.75	317.32	2.35	-46.40
CC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1=CC=CO1	REAL250004824997	0	35	-1.0	-50.58	301.69	1.59	-48.99
O=C(CC1CCC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004824998	0	35	-1.0	-47.83	288.89	1.43	-46.40
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004824999	0	40	-1.0	-45.46	308.39	1.64	-43.82
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825000	0	34	-1.0	-48.30	289.83	0.60	-47.70
CC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CCCC1	REAL250004825001	0	41	-1.0	-48.62	322.86	2.50	-46.12
CCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825002	0	35	-1.0	-49.50	292.14	1.50	-48.00
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825003	0	32	-1.0	-50.15	286.67	1.26	-48.89
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)O1	REAL250004825004	0	35	-1.0	-52.58	300.84	1.12	-51.46
O=C(CCC1CCC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825005	0	38	-1.0	-47.29	310.70	2.21	-45.08
C=CCOCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825006	0	39	-1.0	-48.80	330.91	0.74	-48.06
O=C([N-]S(=O)(=O)C1CCCOC1)C1=COCC1	REAL250004825007	0	31	-1.0	-49.39	268.73	-0.77	-50.16
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1CCCOC1	REAL250004825008	0	31	-1.0	-41.94	280.61	0.52	-41.42
CC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004825009	0	35	-1.0	-47.24	291.47	1.47	-45.77
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825010	0	35	-1.0	-48.12	303.12	1.10	-47.02
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825011	0	43	-1.0	-47.37	329.08	2.41	-44.96
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825012	0	34	-1.0	-54.02	290.49	0.48	-53.54
CCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004825013	0	38	-1.0	-50.26	304.73	1.65	-48.61
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1(C)C	REAL250004825014	0	41	-1.0	-49.28	321.42	2.26	-47.02
CCOCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825015	0	35	-1.0	-45.20	296.50	-0.60	-45.80
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825016	0	39	-1.0	-48.31	316.29	0.18	-48.13
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004825017	0	35	-1.0	-49.35	286.35	1.16	-48.19
C=CCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825018	0	35	-1.0	-46.94	296.79	1.47	-45.47
O=C(COC1CCOC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825019	0	37	-1.0	-49.24	310.84	-0.93	-50.17
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC12CCCC2	REAL250004825020	0	39	-1.0	-49.84	313.99	2.62	-47.22
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC(F)(F)C1	REAL250004825021	0	32	-1.0	-43.02	280.97	0.82	-42.20
CCCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825022	0	38	-1.0	-50.52	315.26	2.14	-48.38
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825023	0	43	-1.0	-50.15	327.50	2.00	-48.15
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CCCC1	REAL250004825024	0	33	-1.0	-50.97	278.88	1.31	-49.66
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004825025	0	33	-1.0	-56.68	287.78	1.28	-55.40
O=C(C=C1CCC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825026	0	33	-1.0	-50.78	280.15	1.34	-49.44
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825027	0	39	-1.0	-51.18	315.09	1.22	-49.96
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCO1	REAL250004825028	0	36	-1.0	-50.55	295.68	-0.48	-51.03
CCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)COC1	REAL250004825029	0	36	-1.0	-49.19	296.06	-0.69	-49.88
COCC(C)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825030	0	38	-1.0	-47.84	312.14	-0.19	-48.03
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825031	0	34	-1.0	-48.09	295.82	0.56	-47.53
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825032	0	38	-1.0	-50.49	313.31	3.08	-47.41
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCNC(=O)C1	REAL250004825033	0	36	-1.0	-47.67	300.00	-2.09	-49.76
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825034	0	34	-1.0	-48.45	289.87	0.56	-47.89
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825035	0	38	-1.0	-49.41	305.17	1.90	-47.51
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC12CCC2	REAL250004825036	0	36	-1.0	-49.43	296.71	2.06	-47.37
CCC(CC)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825037	0	40	-1.0	-47.37	311.56	1.87	-45.50
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CN=CC(F)=C1	REAL250004825038	0	31	-1.0	-44.78	280.00	0.03	-44.75
CCCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004825039	0	41	-1.0	-50.72	325.47	2.48	-48.24
CCC(=CC(=O)[N-]S(=O)(=O)C1CCCOC1)CC	REAL250004825040	0	38	-1.0	-48.39	310.75	2.08	-46.31
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004825041	0	34	-1.0	-49.36	295.03	0.62	-48.74
CC1CCC(CC(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825042	0	41	-1.0	-47.79	325.24	2.61	-45.18
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825043	0	39	-1.0	-50.08	316.28	2.56	-47.52
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825044	0	38	-1.0	-50.21	305.84	1.93	-48.28
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCSC1	REAL250004825045	0	33	-1.0	-43.57	283.82	0.94	-42.63
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825046	0	34	-1.0	-50.79	296.38	0.56	-50.23
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825046	1	34	-1.0	-52.77	297.00	0.17	-52.60
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825047	0	35	-1.0	-48.67	288.52	1.34	-47.33
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004825048	0	35	-1.0	-53.07	302.56	1.09	-51.98
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825049	0	37	-1.0	-45.01	312.78	0.66	-44.35
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825050	0	39	-1.0	-46.81	319.26	2.91	-43.90
CSC=CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825051	0	30	-1.0	-48.30	276.63	0.26	-48.04
CCC1CCC(C(=O)[N-]S(=O)(=O)C2CCCOC2)O1	REAL250004825052	0	39	-1.0	-52.65	319.27	1.42	-51.23
CCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCC1	REAL250004825053	0	41	-1.0	-48.46	317.73	3.02	-45.44
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825054	0	37	-1.0	-53.86	308.64	1.19	-52.67
O=C([N-]S(=O)(=O)C1CCCOC1)C(C1CC1)C1CC1	REAL250004825055	0	39	-1.0	-48.15	322.69	2.99	-45.16
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825056	0	35	-1.0	-48.32	287.96	1.34	-46.98
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)N=C1	REAL250004825057	0	34	-1.0	-54.58	295.90	0.50	-54.08
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCOC2)O1	REAL250004825058	0	35	-1.0	-50.48	303.65	1.30	-49.18
CCCC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C(C)C	REAL250004825059	0	43	-1.0	-47.58	332.31	3.03	-44.55
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825060	0	43	-1.0	-47.35	338.73	3.44	-43.91
O=C([N-]S(=O)(=O)C1CCCOC1)C1SCCS1	REAL250004825061	0	31	-1.0	-50.41	286.11	1.23	-49.18
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825062	0	38	-1.0	-45.88	313.01	-0.24	-46.12
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825063	0	32	-1.0	-49.35	281.74	0.48	-48.87
CSC(C)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825064	0	35	-1.0	-49.16	301.53	1.14	-48.02
COCCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825065	0	39	-1.0	-49.29	327.43	0.44	-48.85
CCC(SC)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825066	0	35	-1.0	-49.47	300.86	1.29	-48.18
CC1(OCC(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004825067	0	39	-1.0	-51.20	318.17	1.39	-49.81
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCCCO1	REAL250004825068	0	36	-1.0	-51.48	295.11	0.66	-50.82
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004825069	0	36	-1.0	-50.37	295.27	1.88	-48.49
CCC(C)OCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825070	0	38	-1.0	-50.36	316.59	1.13	-49.23
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825071	0	35	-1.0	-48.43	288.10	1.30	-47.13
O=C([N-]S(=O)(=O)C1CCCOC1)C12CCC(CC1)C2	REAL250004825072	0	39	-1.0	-50.77	309.60	2.17	-48.60
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCCCS1	REAL250004825073	0	36	-1.0	-50.66	303.77	1.69	-48.97
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)COC1	REAL250004825074	0	33	-1.0	-44.84	278.23	-1.53	-46.37
CC1CCCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825075	0	38	-1.0	-48.81	300.00	1.75	-47.06
COCCCOCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825076	0	39	-1.0	-51.28	330.72	-0.54	-51.82
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825077	0	38	-1.0	-50.55	309.86	0.71	-49.84
COCCCC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825078	0	41	-1.0	-47.00	334.82	0.48	-46.52
CSC(C)CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825079	0	38	-1.0	-48.29	323.45	1.90	-46.39
C#CCCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825080	0	36	-1.0	-46.92	311.25	2.21	-44.71
COCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825081	0	36	-1.0	-51.81	301.85	0.62	-51.19
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C(C)=N1	REAL250004825082	0	36	-1.0	-44.33	306.82	0.30	-44.03
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)OC=N1	REAL250004825083	0	31	-1.0	-48.55	273.70	-3.07	-51.62
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)O1	REAL250004825084	0	34	-1.0	-49.42	295.71	-2.33	-51.75
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825085	0	28	-1.0	-41.00	272.80	0.52	-40.48
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825086	0	37	-1.0	-47.30	317.22	1.37	-45.93
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825087	0	36	-1.0	-44.34	311.05	-2.65	-46.99
CC(C(=O)[N-]S(=O)(=O)C1CCCOC1)=C1CCCC1	REAL250004825088	0	39	-1.0	-51.69	314.31	2.70	-48.99
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825089	0	37	-1.0	-46.31	317.26	1.38	-44.93
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825090	0	37	-1.0	-50.26	316.58	1.38	-48.88
C#CCOCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825091	0	34	-1.0	-45.99	302.29	-0.05	-46.04
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825092	0	43	-1.0	-48.13	329.01	2.29	-45.84
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCO1	REAL250004825093	0	39	-1.0	-48.34	315.25	0.29	-48.05
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825094	0	38	-1.0	-48.78	304.54	1.90	-46.88
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CC=[N+]([O-])C=C1	REAL250004825095	0	32	-1.0	-47.38	285.89	0.40	-46.98
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CN=CN=C1	REAL250004825096	0	30	-1.0	-44.23	268.52	-0.22	-44.45
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825097	0	40	-1.0	-49.42	311.56	1.51	-47.91
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC12CCOC2	REAL250004825098	0	37	-1.0	-46.62	303.75	0.03	-46.59
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CCOCC1	REAL250004825099	0	34	-1.0	-49.84	285.54	-0.41	-50.25
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825100	0	35	-1.0	-47.00	303.92	1.11	-45.89
CC#CCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825101	0	36	-1.0	-49.46	311.58	2.39	-47.07
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCOC1	REAL250004825102	0	36	-1.0	-45.65	294.56	-0.86	-46.51
O=C([N-]S(=O)(=O)C1CCCOC1)C1C=CCCC1	REAL250004825103	0	36	-1.0	-48.48	294.50	1.84	-46.64
O=C(CN1CCOCC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825104	0	38	-1.0	-47.02	307.47	-2.69	-49.71
COC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004825105	0	36	-1.0	-48.25	295.92	-0.39	-48.64
CC(=O)NCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825106	0	32	-1.0	-45.16	279.35	-2.94	-48.10
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825107	0	31	-1.0	-44.08	280.71	-0.12	-44.20
CN1CCOCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825108	0	38	-1.0	-47.43	307.52	-2.92	-50.35
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCOC1	REAL250004825109	0	39	-1.0	-51.11	309.07	0.04	-51.07
C#CCCCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825110	0	39	-1.0	-48.59	332.75	2.99	-45.60
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825111	0	41	-1.0	-48.60	325.08	2.42	-46.18
COC(C)CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825112	0	38	-1.0	-48.20	315.69	-0.03	-48.23
C[C@H](C(=O)[N-]S(=O)(=O)C1CCCOC1)C1=CC=CC=C1	REAL250004825113	0	38	-1.0	-48.98	317.91	2.86	-46.12
C[C@@H](C(=O)[N-]S(=O)(=O)C1CCCOC1)C1=CC=CC=C1	REAL250004825114	0	38	-1.0	-48.92	317.90	2.85	-46.07
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825115	0	40	-1.0	-47.54	313.72	1.81	-45.73
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825116	0	41	-1.0	-48.75	338.27	0.91	-47.84
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825117	0	36	-1.0	-49.57	305.35	-0.28	-49.85
C=CCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004825118	0	39	-1.0	-47.97	315.26	3.14	-44.83
COC1(CC(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004825119	0	39	-1.0	-50.49	315.77	1.13	-49.36
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825120	0	39	-1.0	-45.59	310.91	0.22	-45.37
C#CCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825121	0	33	-1.0	-48.55	289.76	1.43	-47.12
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825122	0	37	-1.0	-50.26	316.58	1.38	-48.88
CC1(CC(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825123	0	35	-1.0	-47.08	292.18	1.37	-45.71
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825124	0	36	-1.0	-47.88	311.56	1.17	-46.71
CCC(C)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825125	0	37	-1.0	-46.70	297.43	1.36	-45.34
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCCC1	REAL250004825126	0	41	-1.0	-48.88	316.53	2.20	-46.68
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825127	0	34	-1.0	-51.81	296.04	0.74	-51.07
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825128	0	36	-1.0	-48.65	308.89	-0.76	-49.41
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=CO1	REAL250004825129	0	32	-1.0	-52.20	283.25	0.48	-51.72
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825130	0	32	-1.0	-54.77	279.93	-1.16	-55.93
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825131	0	41	-1.0	-49.01	321.33	2.27	-46.74
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)CO1	REAL250004825132	0	36	-1.0	-45.41	295.76	-0.52	-45.93
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825133	0	34	-1.0	-45.12	283.45	0.73	-44.39
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825134	0	35	-1.0	-47.03	298.94	0.76	-46.27
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CCCCCC1	REAL250004825135	0	39	-1.0	-51.32	309.46	2.60	-48.72
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825136	0	32	-1.0	-48.53	281.73	0.31	-48.22
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825137	0	34	-1.0	-46.31	297.20	-0.90	-47.21
COC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C(C)C	REAL250004825138	0	38	-1.0	-49.44	312.79	0.71	-48.73
CN1CCC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1=O	REAL250004825139	0	36	-1.0	-55.19	302.87	-0.65	-55.84
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825140	0	41	-1.0	-49.53	319.55	2.26	-47.27
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CNC(=O)C1	REAL250004825141	0	36	-1.0	-51.54	300.87	-2.53	-54.07
O=C([N-]S(=O)(=O)C1CCCOC1)C1(F)CCCC1	REAL250004825142	0	35	-1.0	-47.46	290.05	1.28	-46.18
CCC1=NC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=CO1	REAL250004825143	0	34	-1.0	-52.15	299.33	-2.32	-54.47
O=C(CC1C=CCCC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825144	0	39	-1.0	-49.34	313.13	2.49	-46.85
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825145	0	36	-1.0	-56.10	307.18	0.82	-55.28
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825146	0	41	-1.0	-48.19	325.07	2.56	-45.63
CC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1=CC=CC=C1	REAL250004825147	0	38	-1.0	-48.92	317.90	2.85	-46.07
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CC=NC=N1	REAL250004825148	0	30	-1.0	-48.67	269.45	-0.35	-49.02
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004825149	0	37	-1.0	-55.85	317.56	1.13	-54.72
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCC(F)C1	REAL250004825150	0	35	-1.0	-45.69	290.34	1.35	-44.34
O=C([N-]S(=O)(=O)C1CCCOC1)C1(F)CCC1	REAL250004825151	0	32	-1.0	-46.86	274.14	0.67	-46.19
CCOCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825152	0	39	-1.0	-54.07	328.81	0.62	-53.45
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2CCCOC2)O1	REAL250004825153	0	39	-1.0	-52.67	312.40	1.56	-51.11
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825154	0	43	-1.0	-49.59	333.06	2.28	-47.31
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1C[C@@H]1C(F)F	REAL250004825155	0	32	-1.0	-50.51	285.99	1.08	-49.43
CCCCC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825156	0	40	-1.0	-47.74	322.64	2.19	-45.55
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825157	0	31	-1.0	-43.05	272.30	-1.49	-44.54
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCCOCC1	REAL250004825158	0	39	-1.0	-47.14	305.60	0.07	-47.07
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825159	0	38	-1.0	-49.97	303.53	0.46	-49.51
O=C([N-]S(=O)(=O)C1CCCOC1)C1=NC=CS1	REAL250004825160	0	28	-1.0	-50.06	265.05	-1.29	-51.35
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=C(C#N)O1	REAL250004825161	0	33	-1.0	-42.50	300.06	0.96	-41.54
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825162	0	35	-1.0	-39.20	293.46	0.77	-38.43
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825163	0	38	-1.0	-51.74	305.85	0.36	-51.38
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCC(F)(F)C1	REAL250004825164	0	35	-1.0	-43.49	296.99	1.40	-42.09
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCCOC1)[NH+](C)C	REAL250004825165	0	43	0.0	-39.86	320.79	1.59	-38.27
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCCOC1)N(C)C	REAL250004825165	1	42	-1.0	-45.33	322.84	-0.38	-45.71
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=CO1	REAL250004825166	0	35	-1.0	-51.05	300.82	1.20	-49.85
O=C(CC1CCCOC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825167	0	39	-1.0	-48.86	311.81	0.22	-48.64
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825168	0	36	-1.0	-48.78	311.37	-0.49	-49.27
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=CN1C	REAL250004825169	0	36	-1.0	-56.93	302.97	1.71	-55.22
CC1COCCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825170	0	39	-1.0	-47.92	310.70	0.05	-47.87
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=NS1	REAL250004825171	0	31	-1.0	-52.73	285.54	-0.09	-52.82
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004825172	0	37	-1.0	-49.27	316.52	1.39	-47.88
CSC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004825173	0	36	-1.0	-47.32	309.32	1.81	-45.51
O=C(CCC(F)F)[N-]S(=O)(=O)C1CCCOC1	REAL250004825174	0	31	-1.0	-46.07	275.13	0.40	-45.67
CC=C(CC)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825175	0	35	-1.0	-50.59	292.38	1.42	-49.17
O=C(CC1OCCCO1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825176	0	37	-1.0	-49.32	306.30	-0.30	-49.62
O=C(CC1OCCO1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825177	0	34	-1.0	-49.93	288.11	-1.20	-51.13
COC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004825178	0	36	-1.0	-50.06	306.09	0.87	-49.19
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=CC=N1	REAL250004825179	0	34	-1.0	-48.31	295.38	0.59	-47.72
CC(C)(C(=O)[N-]S(=O)(=O)C1CCCOC1)C(F)F	REAL250004825180	0	34	-1.0	-44.26	291.03	0.75	-43.51
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1C#N	REAL250004825181	0	33	-1.0	-49.46	301.37	-0.46	-49.92
COC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCC1	REAL250004825182	0	39	-1.0	-48.52	310.49	0.20	-48.32
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004825183	0	37	-1.0	-55.89	319.67	2.57	-53.32
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825184	0	41	-1.0	-49.46	331.19	1.36	-48.10
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825185	0	36	-1.0	-47.12	295.20	-0.57	-47.69
O=C([N-]S(=O)(=O)C1CCCOC1)C1=C(Cl)OC=C1	REAL250004825186	0	29	-1.0	-49.68	276.02	0.22	-49.46
CSC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825187	0	33	-1.0	-47.52	295.99	1.20	-46.32
CCC(C)CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825188	0	40	-1.0	-47.15	319.77	2.08	-45.07
O=C([N-]S(=O)(=O)C1CCCOC1)C1=C2CCCC2=CO1	REAL250004825189	0	36	-1.0	-54.56	306.44	1.58	-52.98
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825190	0	39	-1.0	-47.24	316.25	0.30	-46.94
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825191	0	36	-1.0	-49.47	304.80	-0.25	-49.72
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825192	0	38	-1.0	-48.77	308.00	1.75	-47.02
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=CS1	REAL250004825193	0	32	-1.0	-51.85	291.63	1.43	-50.42
CC1=COC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1C	REAL250004825194	0	35	-1.0	-52.03	299.12	0.94	-51.09
O=C(COC(F)F)[N-]S(=O)(=O)C1CCCOC1	REAL250004825195	0	29	-1.0	-47.70	265.30	-1.02	-48.72
COCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004825196	0	39	-1.0	-51.73	317.52	0.77	-50.96
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=N1	REAL250004825197	0	31	-1.0	-50.08	277.36	-2.20	-52.28
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825198	0	35	-1.0	-53.15	304.90	1.09	-52.06
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825199	0	38	-1.0	-45.84	321.18	1.60	-44.24
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC=CCC1	REAL250004825200	0	39	-1.0	-47.96	311.37	2.14	-45.82
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=CS1	REAL250004825201	0	32	-1.0	-49.86	286.72	1.34	-48.52
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1CCCOC1	REAL250004825202	0	39	-1.0	-47.51	312.59	2.65	-44.86
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825203	0	36	-1.0	-45.31	312.03	1.16	-44.15
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825204	0	35	-1.0	-49.23	294.27	1.59	-47.64
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC1(F)F	REAL250004825205	0	29	-1.0	-47.28	262.99	0.34	-46.94
CC(C)(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CCC1	REAL250004825206	0	41	-1.0	-49.62	320.02	2.29	-47.33
O=C(CSC(F)F)[N-]S(=O)(=O)C1CCCOC1	REAL250004825207	0	29	-1.0	-46.09	277.19	0.20	-45.89
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825208	0	41	-1.0	-49.30	335.03	2.91	-46.39
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825209	0	37	-1.0	-47.78	308.33	0.00	-47.78
CC(C)CCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825210	0	40	-1.0	-47.14	323.04	2.20	-44.94
O=C([N-]S(=O)(=O)C1CCCOC1)C1=NSC=C1	REAL250004825211	0	28	-1.0	-52.17	263.60	-0.90	-53.07
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825212	0	41	-1.0	-49.85	324.84	2.58	-47.27
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825213	0	34	-1.0	-52.34	301.56	0.82	-51.52
CCC(C)=CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825214	0	35	-1.0	-48.87	291.99	1.38	-47.49
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825215	0	37	-1.0	-50.28	310.67	0.05	-50.23
O=C([N-]S(=O)(=O)C1CCCOC1)C1=NN2CCCC2=C1	REAL250004825216	0	36	-1.0	-60.76	306.30	0.27	-60.49
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825217	0	41	-1.0	-49.51	317.79	2.59	-46.92
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=C(C#N)N1	REAL250004825218	0	34	-1.0	-47.47	304.10	0.36	-47.11
O=C([N-]S(=O)(=O)C1CCCOC1)C1=C2CCCN2N=C1	REAL250004825219	0	36	-1.0	-54.26	306.74	0.25	-54.01
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825220	0	35	-1.0	-47.64	290.16	0.96	-46.68
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825221	0	37	-1.0	-54.38	304.44	1.14	-53.24
O=C(CSC1CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825222	0	33	-1.0	-48.36	295.96	1.56	-46.80
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1C[C@@H]1C1CC1	REAL250004825223	0	36	-1.0	-49.72	304.94	2.43	-47.29
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=N1	REAL250004825224	0	34	-1.0	-50.14	299.17	-1.36	-51.50
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825225	0	37	-1.0	-54.66	316.64	-3.67	-58.33
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825226	0	38	-1.0	-48.38	310.56	1.65	-46.73
CCC1CC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825227	0	35	-1.0	-49.22	294.27	1.59	-47.63
CC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C(C)(F)F	REAL250004825228	0	34	-1.0	-52.76	289.08	0.77	-51.99
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825229	0	34	-1.0	-43.38	294.11	-0.64	-44.02
N#CCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825230	0	32	-1.0	-50.66	283.33	0.65	-50.01
O=C([N-]S(=O)(=O)C1CCCOC1)C(F)=C1CCCC1	REAL250004825231	0	36	-1.0	-48.26	302.43	2.00	-46.26
N#CC1(CC(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825232	0	33	-1.0	-55.04	288.96	0.95	-54.09
CC1=CSC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004825233	0	32	-1.0	-50.55	291.43	1.35	-49.20
CCCC(OC)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825234	0	38	-1.0	-50.37	312.09	0.77	-49.60
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=N1	REAL250004825235	0	32	-1.0	-58.29	282.47	-0.57	-58.86
O=C([N-]S(=O)(=O)C1CCCOC1)C1=C(F)C=CS1	REAL250004825236	0	29	-1.0	-54.37	274.89	0.74	-53.63
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825237	0	41	-1.0	-47.81	328.43	0.27	-47.54
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825238	0	38	-1.0	-49.13	315.79	2.35	-46.78
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CN=CS1	REAL250004825239	0	28	-1.0	-48.66	264.76	-1.18	-49.84
COC(C)(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004825240	0	39	-1.0	-51.90	308.97	1.67	-50.23
CC1=NC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C(C)O1	REAL250004825241	0	34	-1.0	-52.76	295.84	-2.31	-55.07
O=C(CCCC1CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825242	0	38	-1.0	-47.16	315.59	2.48	-44.68
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825243	0	36	-1.0	-52.21	312.36	0.35	-51.86
CC(C)(CC(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004825244	0	41	-1.0	-45.22	317.74	2.45	-42.77
O=C([N-]S(=O)(=O)C1CCCOC1)C1(F)CCCCC1	REAL250004825245	0	38	-1.0	-47.56	307.79	1.90	-45.66
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=N1	REAL250004825246	0	32	-1.0	-51.90	295.41	0.16	-51.74
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCCSC1	REAL250004825247	0	36	-1.0	-45.63	302.83	1.67	-43.96
CC1CC1CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825248	0	35	-1.0	-47.67	293.29	1.57	-46.10
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)N=N1	REAL250004825249	0	31	-1.0	-52.57	277.97	-2.05	-54.62
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825250	0	32	-1.0	-50.73	277.41	1.26	-49.47
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCOC2)C=N1	REAL250004825251	0	37	-1.0	-48.90	317.44	1.17	-47.73
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825252	0	36	-1.0	-46.96	304.86	1.64	-45.32
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825253	0	41	-1.0	-50.50	329.30	0.12	-50.38
O=C([N-]S(=O)(=O)C1CCCOC1)C1(F)CCOC1	REAL250004825254	0	33	-1.0	-45.67	281.03	-1.29	-46.96
O=C([N-]S(=O)(=O)C1CCCOC1)C1(CCF)CC1	REAL250004825255	0	35	-1.0	-47.09	300.35	1.52	-45.57
CC(C)(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004825256	0	38	-1.0	-49.14	304.94	1.80	-47.34
CC1(CC(=O)[N-]S(=O)(=O)C2CCCOC2)CCCC1	REAL250004825257	0	41	-1.0	-46.68	318.68	2.39	-44.29
N#CCCCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825258	0	38	-1.0	-52.16	326.33	2.21	-49.95
CCOC1CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825259	0	39	-1.0	-47.71	322.83	0.63	-47.08
CC1CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825260	0	39	-1.0	-50.70	315.19	2.57	-48.13
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)N=N1	REAL250004825261	0	33	-1.0	-53.05	291.13	-0.63	-53.68
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004825262	0	37	-1.0	-52.90	299.27	-0.16	-53.06
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825263	0	43	-1.0	-46.75	344.54	2.98	-43.77
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCCO1	REAL250004825264	0	39	-1.0	-48.05	308.63	0.28	-47.77
CC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CCC1	REAL250004825265	0	38	-1.0	-47.99	307.63	1.98	-46.01
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825266	0	37	-1.0	-45.86	305.43	2.10	-43.76
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825267	0	41	-1.0	-50.91	326.67	1.37	-49.54
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825268	0	35	-1.0	-58.49	300.92	0.07	-58.42
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825269	0	43	-1.0	-47.39	334.58	3.18	-44.21
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)N(C)N=C1	REAL250004825270	0	35	-1.0	-47.08	295.92	0.55	-46.53
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825271	0	41	-1.0	-45.96	325.77	0.37	-45.59
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCC(F)CC1	REAL250004825272	0	38	-1.0	-45.46	309.50	1.99	-43.47
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=N1	REAL250004825273	0	37	-1.0	-55.32	316.71	1.27	-54.05
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)N=C1C	REAL250004825274	0	37	-1.0	-55.98	313.10	1.02	-54.96
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825275	0	35	-1.0	-46.07	302.13	1.60	-44.47
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004825276	0	31	-1.0	-43.06	280.32	0.55	-42.51
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC2C=CC1C2	REAL250004825277	0	37	-1.0	-49.21	299.48	2.15	-47.06
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825278	0	41	-1.0	-49.19	333.83	1.46	-47.73
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCC2CC2C1	REAL250004825279	0	39	-1.0	-48.03	310.17	2.59	-45.44
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC12CC2	REAL250004825280	0	33	-1.0	-49.48	283.83	1.66	-47.82
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1(F)F	REAL250004825281	0	32	-1.0	-47.88	281.96	1.04	-46.84
O=C([N-]S(=O)(=O)C1CCCOC1)C(F)=C1CCC1	REAL250004825282	0	33	-1.0	-48.75	286.46	1.42	-47.33
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825283	0	41	-1.0	-47.78	319.19	2.46	-45.32
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCCC(F)C1	REAL250004825284	0	38	-1.0	-48.50	309.40	2.02	-46.48
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1(F)Cl	REAL250004825285	0	32	-1.0	-47.13	291.41	1.37	-45.76
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1F	REAL250004825286	0	32	-1.0	-44.67	277.40	0.90	-43.77
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825287	0	38	-1.0	-46.96	306.24	1.47	-45.49
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC2(CCC2)C1	REAL250004825288	0	39	-1.0	-48.73	316.44	2.54	-46.19
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=N1	REAL250004825289	0	35	-1.0	-58.56	303.77	0.28	-58.28
O=C([N-]S(=O)(=O)C1CCCOC1)C1(F)CC1	REAL250004825290	0	29	-1.0	-46.59	258.20	0.18	-46.41
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825291	0	39	-1.0	-49.67	319.88	2.62	-47.05
COC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825292	0	33	-1.0	-47.08	281.60	-0.63	-47.71
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCC(=O)C1	REAL250004825293	0	34	-1.0	-45.39	288.00	0.33	-45.06
COCC1(CC(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825294	0	39	-1.0	-49.37	323.77	0.56	-48.81
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2CCCOC2)=N1	REAL250004825295	0	35	-1.0	-56.96	303.01	0.12	-56.84
O=C([N-]S(=O)(=O)C1CCCOC1)C1(CF)CCC1	REAL250004825296	0	35	-1.0	-44.39	291.39	1.30	-43.09
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)O1	REAL250004825297	0	33	-1.0	-48.82	294.01	0.14	-48.68
N#CCCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825298	0	35	-1.0	-47.60	304.83	1.43	-46.17
O=C([N-]S(=O)(=O)C1CCCOC1)C1(CF)CC1	REAL250004825299	0	32	-1.0	-45.02	275.80	0.94	-44.08
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825300	0	36	-1.0	-50.98	307.91	1.97	-49.01
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825301	0	41	-1.0	-48.42	324.03	2.51	-45.91
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1C[C@H]1C1CCC1	REAL250004825302	0	39	-1.0	-50.01	321.17	2.89	-47.12
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004825303	0	40	-1.0	-49.26	314.48	2.66	-46.60
O=C([N-]S(=O)(=O)C1CCCOC1)[C@]12C[C@H]1COC2	REAL250004825304	0	34	-1.0	-50.47	287.83	-0.65	-51.12
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825305	0	40	-1.0	-48.96	317.13	1.81	-47.15
CC(=CC(=O)[N-]S(=O)(=O)C1CCCOC1)C(C)(C)C	REAL250004825306	0	41	-1.0	-49.31	324.56	2.26	-47.05
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC2CC2C1	REAL250004825307	0	36	-1.0	-48.95	294.30	1.93	-47.02
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CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825313	0	40	-1.0	-46.60	327.94	2.17	-44.43
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825314	0	38	-1.0	-48.23	303.46	1.66	-46.57
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825315	0	39	-1.0	-52.43	311.38	1.47	-50.96
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825316	0	35	-1.0	-44.95	301.49	1.67	-43.28
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CC(CF)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825325	0	31	-1.0	-42.53	267.50	0.13	-42.40
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CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825329	1	36	0.0	-43.52	305.28	2.40	-41.12
CCOC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004825330	0	39	-1.0	-48.40	317.13	0.64	-47.76
COC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CCC1	REAL250004825331	0	39	-1.0	-49.77	320.02	1.55	-48.22
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004825332	0	34	-1.0	-48.38	287.13	-0.42	-48.80
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004825333	0	36	-1.0	-48.53	295.42	1.97	-46.56
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CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825335	0	35	-1.0	-51.31	302.97	0.26	-51.05
CCOC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C(C)C	REAL250004825336	0	41	-1.0	-50.27	327.86	1.99	-48.28
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825337	0	38	-1.0	-44.58	304.27	-1.09	-45.67
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825338	0	31	-1.0	-45.68	275.10	-0.31	-45.99
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825339	0	34	-1.0	-46.07	296.58	0.43	-45.64
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004825340	0	36	-1.0	-48.65	313.25	2.02	-46.63
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825341	0	38	-1.0	-45.43	313.88	-1.51	-46.94
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1CCC(=O)O1	REAL250004825342	0	32	-1.0	-52.51	279.35	0.64	-51.87
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825343	0	34	-1.0	-46.74	293.05	-1.35	-48.09
O=C([N-]S(=O)(=O)C1CCCOC1)C12CC1CCCC2	REAL250004825344	0	39	-1.0	-51.13	310.50	2.47	-48.66
O=C([N-]S(=O)(=O)C1CCCOC1)C1(C(F)F)CCC1	REAL250004825345	0	35	-1.0	-45.39	295.92	1.34	-44.05
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825346	0	38	-1.0	-51.63	309.28	0.69	-50.94
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CC1C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1C1CC1	REAL250004825349	0	39	-1.0	-50.29	320.58	2.86	-47.43
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CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825351	0	38	-1.0	-45.20	312.69	1.09	-44.11
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CC=CN=N1	REAL250004825352	0	30	-1.0	-52.73	269.48	-1.23	-53.96
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C(C)O1	REAL250004825353	0	39	-1.0	-46.26	313.12	0.13	-46.13
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC2CC1C1CC12	REAL250004825354	0	40	-1.0	-48.78	304.21	2.29	-46.49
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CC1=CON=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825357	0	31	-1.0	-53.51	274.33	-0.45	-53.96
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825358	0	39	-1.0	-49.67	323.72	3.04	-46.63
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CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2CCCOC2)O1	REAL250004825360	0	34	-1.0	-50.35	298.40	-2.05	-52.40
CC1=COC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004825361	0	32	-1.0	-51.67	282.93	0.35	-51.32
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CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)NC=N1	REAL250004825364	0	32	-1.0	-49.25	277.73	-0.32	-49.57
CCCC(CC)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825365	0	40	-1.0	-46.97	314.62	2.60	-44.37
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CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC(F)(F)C1	REAL250004825368	0	35	-1.0	-49.77	297.47	1.38	-48.39
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC(=O)N1	REAL250004825369	0	36	-1.0	-46.55	302.03	-2.11	-48.66
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825370	0	39	-1.0	-47.80	325.47	3.20	-44.60
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CC1COC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825373	0	36	-1.0	-51.79	297.47	0.50	-51.29
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CC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CCCO1	REAL250004825376	0	39	-1.0	-54.10	314.18	1.04	-53.06
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O=C([N-]S(=O)(=O)C1CCCOC1)C1(C2CC2)CC1	REAL250004825378	0	36	-1.0	-48.87	297.68	2.29	-46.58
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825379	0	35	-1.0	-57.73	303.87	1.20	-56.53
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825380	0	39	-1.0	-49.05	313.19	2.34	-46.71
C#CCSCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825381	0	31	-1.0	-49.51	291.28	1.21	-48.30
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O=C([N-]S(=O)(=O)C1CCCOC1)C1C2CCC(=O)C21	REAL250004825383	0	35	-1.0	-50.62	297.44	1.08	-49.54
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825384	0	39	-1.0	-53.75	320.41	0.91	-52.84
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825385	0	31	-1.0	-46.51	275.97	-0.25	-46.76
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825386	0	33	-1.0	-44.94	291.91	-0.48	-45.42
O=C([N-]S(=O)(=O)C1CCCOC1)[C@]12C[C@H]1CCC2	REAL250004825387	0	36	-1.0	-51.14	296.91	1.95	-49.19
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004825388	0	36	-1.0	-58.52	315.46	2.29	-56.23
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825389	0	39	-1.0	-47.89	312.93	2.50	-45.39
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=CCC1	REAL250004825390	0	36	-1.0	-48.20	296.43	1.65	-46.55
CCCCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825391	0	41	-1.0	-50.85	336.76	2.92	-47.93
CC1=CC(CC(=O)[N-]S(=O)(=O)C2CCCOC2)=NO1	REAL250004825392	0	34	-1.0	-55.07	297.15	0.54	-54.53
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004825393	0	34	-1.0	-48.70	297.92	0.53	-48.17
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825394	0	38	-1.0	-45.91	312.52	1.92	-43.99
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825395	0	39	-1.0	-46.06	318.16	0.30	-45.76
CC(C)(CC(=O)[N-]S(=O)(=O)C1CCCOC1)C(F)F	REAL250004825396	0	37	-1.0	-43.78	304.15	1.33	-42.45
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825397	0	36	-1.0	-49.13	305.18	-0.22	-49.35
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CC=C(F)O1	REAL250004825398	0	29	-1.0	-45.49	267.46	-0.22	-45.71
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCCCC1F	REAL250004825399	0	38	-1.0	-49.59	307.60	2.19	-47.40
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C(C)=C1	REAL250004825400	0	37	-1.0	-54.00	311.94	1.11	-52.89
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC=CC1	REAL250004825401	0	36	-1.0	-48.14	296.14	1.64	-46.50
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)COC1	REAL250004825402	0	39	-1.0	-47.60	311.13	-0.22	-47.82
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=C1C	REAL250004825403	0	37	-1.0	-55.70	313.19	1.06	-54.64
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=N1	REAL250004825404	0	36	-1.0	-50.30	317.33	0.87	-49.43
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CCCOC2)N=N1	REAL250004825405	0	34	-1.0	-60.10	297.03	-1.10	-61.20
C[C@@H](C(=O)[N-]S(=O)(=O)C1CCCOC1)N1C=NN=N1	REAL250004825406	0	33	-1.0	-47.69	289.42	-0.69	-48.38
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825407	0	35	-1.0	-48.20	300.59	-2.32	-50.52
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CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825409	0	41	-1.0	-47.38	334.10	2.84	-44.54
COC1CCCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825410	0	39	-1.0	-53.58	316.27	0.51	-53.07
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CC1(CCC(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825415	0	38	-1.0	-47.25	310.30	2.09	-45.16
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O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004825417	0	40	-1.0	-51.62	316.53	2.95	-48.67
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825418	0	36	-1.0	-50.64	310.92	2.86	-47.78
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825419	0	34	-1.0	-47.47	297.67	0.38	-47.09
COC1(CC(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825420	0	36	-1.0	-49.94	303.17	0.32	-49.62
CC1=NSC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004825421	0	31	-1.0	-46.08	286.36	-0.10	-46.18
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1C[C@H]1CF	REAL250004825422	0	32	-1.0	-49.34	279.35	0.99	-48.35
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825423	0	34	-1.0	-42.88	286.40	0.64	-42.24
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C=C(C)CCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825426	0	38	-1.0	-47.09	318.40	2.14	-44.95
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C=C(C)CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825431	0	35	-1.0	-46.72	296.93	1.36	-45.36
CCC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C(C)C	REAL250004825432	0	40	-1.0	-46.35	309.80	1.72	-44.63
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CC(=CC(=O)[N-]S(=O)(=O)C1CCCOC1)C(C)C	REAL250004825434	0	38	-1.0	-48.93	308.55	1.85	-47.08
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CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825437	0	36	-1.0	-44.36	301.87	-0.56	-44.92
CC(C(=O)[N-]S(=O)(=O)C1CCCOC1)=C1CC1	REAL250004825438	0	33	-1.0	-50.86	285.87	1.70	-49.16
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)OC=N1	REAL250004825439	0	34	-1.0	-48.89	295.19	-2.33	-51.22
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)N=CS1	REAL250004825440	0	31	-1.0	-53.34	281.37	-0.68	-54.02
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825441	0	41	-1.0	-49.57	323.26	2.10	-47.47
CSC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C(C)C	REAL250004825442	0	38	-1.0	-49.23	315.84	1.83	-47.40
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CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=CC(C)=N1	REAL250004825444	0	37	-1.0	-48.87	316.86	1.24	-47.63
CCC(F)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825445	0	31	-1.0	-46.02	268.94	0.18	-45.84
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825446	0	38	-1.0	-49.60	307.10	1.85	-47.75
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825447	0	36	-1.0	-57.05	305.73	0.97	-56.08
C#CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCC1	REAL250004825448	0	37	-1.0	-49.95	309.05	2.19	-47.76
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC(C#N)C1	REAL250004825449	0	36	-1.0	-43.89	307.47	1.57	-42.32
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825450	0	41	-1.0	-48.06	330.74	0.40	-47.66
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CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCO1	REAL250004825452	0	34	-1.0	-48.84	285.63	0.00	-48.84
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825453	0	36	-1.0	-52.81	303.11	2.57	-50.24
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CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825455	0	36	-1.0	-48.22	303.72	-2.10	-50.32
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CC(C)=CCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825459	0	38	-1.0	-47.13	314.66	2.13	-45.00
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825460	0	37	-1.0	-49.02	319.51	1.10	-47.92
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC(=O)C1	REAL250004825461	0	37	-1.0	-44.22	306.09	0.83	-43.39
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825462	0	43	-1.0	-47.66	336.96	2.73	-44.93
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O=C(C=CC1CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825464	0	33	-1.0	-49.54	286.40	1.58	-47.96
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825465	0	34	-1.0	-47.89	292.27	-3.24	-51.13
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=C1F	REAL250004825466	0	32	-1.0	-50.29	288.94	-0.63	-50.92
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1(F)F	REAL250004825467	0	35	-1.0	-46.34	298.04	1.39	-44.95
O=C([N-]S(=O)(=O)C1CCCOC1)C(F)CC1CC1	REAL250004825468	0	35	-1.0	-46.34	300.72	1.77	-44.57
O=C([N-]S(=O)(=O)C1CCCOC1)C1COC(=O)N1	REAL250004825469	0	31	-1.0	-46.65	273.42	-4.05	-50.70
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1COC(=O)N1	REAL250004825470	0	31	-1.0	-46.63	273.36	-4.04	-50.67
CCC(CC(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004825471	0	41	-1.0	-46.79	326.53	2.75	-44.04
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825472	0	36	-1.0	-50.68	302.32	2.26	-48.42
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CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC(F)C1	REAL250004825476	0	35	-1.0	-45.70	290.68	1.25	-44.45
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825477	0	41	-1.0	-49.88	323.52	2.44	-47.44
CCSC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825478	0	35	-1.0	-49.54	304.06	1.25	-48.29
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CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825480	0	41	-1.0	-48.66	325.18	2.37	-46.29
CC(CC(=O)[N-]S(=O)(=O)C1CCCOC1)C(F)F	REAL250004825481	0	34	-1.0	-45.81	290.61	0.92	-44.89
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C(C)C=N1	REAL250004825482	0	37	-1.0	-47.44	311.59	1.20	-46.24
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=NC(C)=N1	REAL250004825483	0	36	-1.0	-50.19	312.97	0.21	-49.98
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=NS1	REAL250004825484	0	31	-1.0	-44.45	281.76	0.14	-44.31
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COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825486	0	35	-1.0	-50.17	308.41	-0.10	-50.27
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CCN1C=NC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=N1	REAL250004825488	0	34	-1.0	-61.32	298.76	0.90	-60.42
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CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825490	0	37	-1.0	-46.33	307.65	1.45	-44.88
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825491	0	32	-1.0	-45.13	292.31	1.22	-43.91
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825492	0	41	-1.0	-48.19	325.12	2.62	-45.57
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825493	0	41	-1.0	-47.24	332.21	2.99	-44.25
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825494	0	41	0.0	-52.47	322.10	1.68	-50.79
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825494	1	41	0.0	-52.44	321.98	1.71	-50.73
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825495	0	41	-1.0	-45.19	323.33	2.26	-42.93
CCC(CC(=O)[N-]S(=O)(=O)C1CCCOC1)OC	REAL250004825496	0	38	-1.0	-48.23	309.57	0.56	-47.67
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825497	0	37	-1.0	-42.81	307.24	0.71	-42.10
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825498	0	38	-1.0	-49.50	313.36	2.13	-47.37
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CCCOC2)=N1	REAL250004825499	0	37	-1.0	-54.69	312.10	1.08	-53.61
CC12CC(C(=O)[N-]S(=O)(=O)C3CCCOC3)(C1)CO2	REAL250004825500	0	37	-1.0	-47.07	307.20	-0.24	-47.31
O=C([N-]S(=O)(=O)C1CCCOC1)C12CC(C1)CO2	REAL250004825501	0	34	-1.0	-50.98	285.21	-0.65	-51.63
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1CC=CCC1	REAL250004825502	0	36	-1.0	-47.96	294.99	1.78	-46.18
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825503	0	34	-1.0	-47.71	291.62	0.51	-47.20
C#CCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCC1	REAL250004825504	0	40	-1.0	-50.19	325.34	3.44	-46.75
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825505	0	41	-1.0	-49.55	328.75	2.62	-46.93
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825506	0	33	-1.0	-46.36	290.62	0.36	-46.00
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825507	0	35	-1.0	-40.77	298.44	0.75	-40.02
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825508	0	36	-1.0	-50.64	310.92	2.86	-47.78
CC12CC(C(=O)[N-]S(=O)(=O)C3CCCOC3)(C1)OC2	REAL250004825509	0	37	-1.0	-51.02	306.79	-0.12	-51.14
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825510	0	35	-1.0	-45.28	295.14	1.34	-43.94
CCSCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825511	0	32	-1.0	-48.35	285.50	0.69	-47.66
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCCOC2)O1	REAL250004825512	0	36	-1.0	-52.24	298.14	0.60	-51.64
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004825513	0	34	-1.0	-53.51	305.87	2.95	-50.56
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CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825516	0	36	-1.0	-44.90	306.72	1.55	-43.35
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CC1=CCC(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004825518	0	39	-1.0	-48.03	315.71	2.45	-45.58
CC[C@H](CC(=O)[N-]S(=O)(=O)C1CCCOC1)C(C)C	REAL250004825519	0	43	-1.0	-47.36	329.05	2.36	-45.00
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O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825521	0	37	-1.0	-51.19	311.01	0.26	-50.93
CCC=CC=CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825522	0	36	-1.0	-49.60	310.82	2.17	-47.43
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825523	0	36	-1.0	-47.91	297.02	1.88	-46.03
O=C(CCCCCF)[N-]S(=O)(=O)C1CCCOC1	REAL250004825524	0	37	-1.0	-48.01	312.06	1.83	-46.18
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC(=O)CO1	REAL250004825525	0	32	-1.0	-47.20	279.96	-1.07	-48.27
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825526	0	33	-1.0	-49.44	290.94	-1.25	-50.69
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825527	0	34	-1.0	-48.62	295.36	-1.33	-49.95
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CC1=NN(CC(=O)[N-]S(=O)(=O)C2CCCOC2)N=N1	REAL250004825530	0	33	-1.0	-49.87	293.16	-1.57	-51.44
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825531	0	39	-1.0	-47.96	314.75	2.73	-45.23
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C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CCCOC3)C[C@H]12	REAL250004825535	0	36	-1.0	-50.59	299.60	1.97	-48.62
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CC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CCOC1	REAL250004825538	0	39	-1.0	-45.48	313.52	-0.02	-45.50
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825539	0	32	-1.0	-50.01	273.92	-0.68	-50.69
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CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004825541	0	34	-1.0	-55.07	295.94	0.53	-54.54
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825542	0	39	-1.0	-52.89	311.43	0.75	-52.14
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=NN1C	REAL250004825543	0	35	-1.0	-58.94	301.80	-0.10	-59.04
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C2	REAL250004825544	0	40	-1.0	-48.09	329.95	3.07	-45.02
CCCOCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825545	0	41	-1.0	-48.49	339.50	0.97	-47.52
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCCOC3)C[C@@H]12	REAL250004825546	0	37	-1.0	-54.28	313.26	0.38	-53.90
O=C([N-]S(=O)(=O)C1CCCOC1)C1=C(C2CC2)C=CO1	REAL250004825547	0	36	-1.0	-54.12	308.72	1.77	-52.35
CC1(CC(=O)[N-]S(=O)(=O)C2CCCOC2)CCCO1	REAL250004825548	0	39	-1.0	-51.77	312.14	1.01	-50.76
O=C([N-]S(=O)(=O)C1CCCOC1)C1C2C3CC1C(=O)C32	REAL250004825549	0	36	-1.0	-57.47	302.47	1.49	-55.98
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825550	0	39	-1.0	-48.05	321.18	2.82	-45.23
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825551	0	43	-1.0	-48.24	336.04	2.64	-45.60
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1CC1(F)F	REAL250004825552	0	29	-1.0	-47.31	262.98	0.33	-46.98
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1CC1(F)F	REAL250004825553	0	29	-1.0	-46.59	264.37	0.34	-46.25
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCCOC3)C[C@@H]12	REAL250004825554	0	36	-1.0	-51.10	300.81	2.04	-49.06
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1CCC(=O)O1	REAL250004825555	0	32	-1.0	-54.19	279.29	0.52	-53.67
O=C([N-]S(=O)(=O)C1CCCOC1)C(F)C1CCC1	REAL250004825556	0	35	-1.0	-46.80	293.81	1.42	-45.38
O=C([N-]S(=O)(=O)C1CCCOC1)C(F)C1CCOC1	REAL250004825557	0	36	-1.0	-44.58	298.66	-0.60	-45.18
O=C([N-]S(=O)(=O)C1CCCOC1)C12CC(C1)OC2	REAL250004825558	0	34	-1.0	-46.99	285.23	-0.80	-47.79
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2CCCOC2)[C@H]1C	REAL250004825559	0	35	-1.0	-47.44	281.16	1.29	-46.15
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825560	0	35	-1.0	-47.38	304.97	1.69	-45.69
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825561	0	36	-1.0	-47.88	291.57	-0.68	-48.56
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CC=C2CCC2=C1	REAL250004825562	0	36	-1.0	-54.33	306.28	3.12	-51.21
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1C[C@@H]1C(F)F	REAL250004825563	0	32	-1.0	-46.60	278.36	1.10	-45.50
N#CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC(=O)C1	REAL250004825564	0	32	-1.0	-40.55	289.77	-0.09	-40.64
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825565	0	38	-1.0	-48.64	316.99	1.43	-47.21
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825566	0	37	-1.0	-50.63	307.28	1.06	-49.57
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=CCCC1	REAL250004825567	0	39	-1.0	-49.37	311.21	2.19	-47.18
O=C([N-]S(=O)(=O)C1CCCOC1)C1(C2CCC2)CC1	REAL250004825568	0	39	-1.0	-50.87	313.51	2.67	-48.20
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825569	0	37	-1.0	-46.94	306.48	1.46	-45.48
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825570	0	31	-1.0	-52.53	275.95	1.22	-51.31
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825571	0	39	-1.0	-44.41	318.03	-1.88	-46.29
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004825572	0	41	0.0	-55.09	326.15	1.86	-53.23
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825573	0	37	-1.0	-47.86	304.81	1.14	-46.72
N#CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC2CC2C1	REAL250004825574	0	37	-1.0	-44.63	308.08	1.80	-42.83
C#CCOCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825575	0	31	-1.0	-51.72	281.34	0.12	-51.60
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004825576	0	31	-1.0	-50.14	274.24	1.31	-48.83
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1CC(=O)N1	REAL250004825577	0	30	-1.0	-46.89	265.44	-4.28	-51.17
O=C([N-]S(=O)(=O)C1CCCOC1)C1=COC(Cl)=C1	REAL250004825578	0	29	-1.0	-46.73	278.41	0.27	-46.46
O=C([N-]S(=O)(=O)C1CCCOC1)C1C2C3CC1CC32	REAL250004825579	0	37	-1.0	-50.65	298.44	2.34	-48.31
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004825580	0	36	-1.0	-49.57	302.97	2.07	-47.50
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=CN1C	REAL250004825581	0	36	-1.0	-59.07	306.96	1.76	-57.31
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)O1	REAL250004825582	0	31	-1.0	-49.02	277.74	-2.90	-51.92
CN(C)C(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004825583	0	35	-1.0	-51.38	305.59	1.48	-49.90
CC(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250004825584	0	31	-1.0	-49.57	275.25	-0.13	-49.70
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250004825585	0	37	-1.0	-50.09	316.46	1.36	-48.73
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250004825586	0	37	-1.0	-49.90	317.19	1.45	-48.45
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL250004825587	0	34	-1.0	-49.73	296.46	0.69	-49.04
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004825588	0	35	-1.0	-49.23	308.27	2.66	-46.57
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=C1	REAL250004825589	0	40	-1.0	-47.39	335.96	3.24	-44.15
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1	REAL250004825590	0	38	-1.0	-49.29	324.47	3.16	-46.13
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C=C1	REAL250004825591	0	38	-1.0	-50.03	327.22	3.18	-46.85
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1	REAL250004825592	0	38	-1.0	-49.85	329.64	3.33	-46.52
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC)C=C1	REAL250004825593	0	40	-1.0	-48.40	336.41	3.17	-45.23
CCCOC1=CC=C(S(=O)(=O)[N-]C(C)=O)C=C1	REAL250004825594	0	31	-1.0	-47.07	277.45	1.06	-46.01
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1	REAL250004825595	0	40	-1.0	-48.66	338.17	3.07	-45.59
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1	REAL250004825596	0	37	-1.0	-47.82	318.29	2.54	-45.28
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OCCC)C=C1	REAL250004825597	0	40	-1.0	-47.67	340.74	3.42	-44.25
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)CCC)C=C1	REAL250004825598	0	37	-1.0	-47.51	319.24	2.64	-44.87
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1	REAL250004825599	0	38	-1.0	-48.20	328.69	3.41	-44.79
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OCCC)C=C1	REAL250004825600	0	38	-1.0	-47.26	332.05	3.20	-44.06
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OCCC)C=C1	REAL250004825601	0	38	-1.0	-49.99	332.42	3.25	-46.74
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OCCC)C=C1	REAL250004825602	0	38	-1.0	-51.01	328.17	3.25	-47.76
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1	REAL250004825603	0	38	-1.0	-49.79	327.97	3.33	-46.46
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004825604	0	38	-1.0	-49.92	329.65	3.33	-46.59
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004825605	0	38	-1.0	-49.86	329.64	3.33	-46.53
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC)C=C1	REAL250004825606	0	34	-1.0	-47.23	297.74	1.87	-45.36
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004825607	0	38	-1.0	-49.92	329.65	3.33	-46.59
CC1=NN(CC(C)C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004825608	0	40	-1.0	-50.90	328.35	2.67	-48.23
CC(=O)[N-]S(=O)(=O)C1=C(C)N(CC(C)C)N=C1C	REAL250004825609	0	36	-1.0	-48.74	297.36	1.07	-47.67
CCC(=O)[N-]S(=O)(=O)C1=C(C)N(CC(C)C)N=C1C	REAL250004825610	0	39	-1.0	-48.95	317.68	1.88	-47.07
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1=CC=CN=C1	REAL250004825611	0	30	-1.0	-51.06	287.26	2.79	-48.27
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1=CC=CO1	REAL250004825612	0	28	-1.0	-53.61	274.71	2.46	-51.15
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CC1	REAL250004825613	0	28	-1.0	-50.44	265.17	2.95	-47.49
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1=CC=CC=C1	REAL250004825614	0	31	-1.0	-54.31	292.29	4.56	-49.75
CC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825615	0	33	-1.0	-48.46	292.88	3.49	-44.97
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CCCCC1	REAL250004825616	0	37	-1.0	-50.51	316.83	4.72	-45.79
CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825617	0	36	-1.0	-48.84	319.15	4.49	-44.35
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1=CSC=C1	REAL250004825618	0	28	-1.0	-53.26	283.45	3.43	-49.83
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C=CO1	REAL250004825619	0	31	-1.0	-52.52	293.03	3.22	-49.30
O=C(CC1C=CCC1)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825620	0	35	-1.0	-51.03	310.01	4.67	-46.36
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1=COC=C1	REAL250004825621	0	28	-1.0	-54.34	275.03	2.46	-51.88
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CCC1	REAL250004825622	0	31	-1.0	-50.71	280.84	3.43	-47.28
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CCCC1	REAL250004825623	0	34	-1.0	-50.47	297.71	4.03	-46.44
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1=CC=CS1	REAL250004825624	0	28	-1.0	-52.46	283.47	3.49	-48.97
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825625	0	36	-1.0	-47.20	307.85	3.96	-43.24
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825626	0	31	-1.0	-51.74	289.23	2.38	-49.36
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825627	0	31	-1.0	-50.95	283.81	3.41	-47.54
CC(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825628	0	36	-1.0	-49.11	315.22	4.22	-44.89
CN1C=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C=N1	REAL250004825629	0	31	-1.0	-52.74	296.69	2.26	-50.48
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CC=CCC1	REAL250004825630	0	35	-1.0	-49.91	308.67	4.59	-45.32
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825631	0	32	-1.0	-54.83	296.37	4.41	-50.42
CSC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825632	0	31	-1.0	-51.10	296.27	3.17	-47.93
COCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825633	0	34	-1.0	-50.61	309.83	2.00	-48.61
CCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825634	0	34	-1.0	-52.39	309.45	3.08	-49.31
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825635	0	32	-1.0	-58.74	297.64	3.01	-55.73
O=C(CC1CCCC1)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825636	0	37	-1.0	-49.81	317.84	4.75	-45.06
CC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825637	0	31	-1.0	-51.04	286.54	3.62	-47.42
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825638	0	36	-1.0	-48.85	309.18	4.74	-44.11
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)O1	REAL250004825639	0	31	-1.0	-54.18	296.62	3.29	-50.89
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)OC=C1	REAL250004825640	0	31	-1.0	-53.66	292.60	3.11	-50.55
CSCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825641	0	28	-1.0	-50.10	277.72	2.59	-47.51
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825642	0	33	-1.0	-49.62	293.32	3.46	-46.16
CSCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825643	0	31	-1.0	-46.88	299.39	3.40	-43.48
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825644	0	33	-1.0	-49.91	295.09	3.37	-46.54
CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825645	0	30	-1.0	-49.08	275.20	2.82	-46.26
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825646	0	33	-1.0	-48.98	297.65	3.71	-45.27
CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825647	0	30	-1.0	-48.79	276.15	2.93	-45.86
O=C(CC1CC1)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825648	0	31	-1.0	-49.41	285.59	3.70	-45.71
CC(=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CC1	REAL250004825649	0	35	-1.0	-51.23	311.64	4.85	-46.38
O=C(C=C1CCCC1)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825650	0	35	-1.0	-52.80	310.08	4.74	-48.06
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825651	0	31	-1.0	-51.94	287.60	2.13	-49.81
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825652	0	37	-1.0	-50.69	327.16	4.97	-45.72
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825653	0	31	-1.0	-51.94	287.60	2.13	-49.81
CC(CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CC1	REAL250004825654	0	37	-1.0	-48.73	322.54	4.94	-43.79
CC(C)OCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825655	0	34	-1.0	-52.03	309.50	3.12	-48.91
CCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825656	0	34	-1.0	-51.63	310.73	3.18	-48.45
CCC(OC)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825657	0	34	-1.0	-50.80	308.93	2.95	-47.85
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825658	0	31	-1.0	-49.03	291.22	2.72	-46.31
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825659	0	36	-1.0	-50.75	309.31	3.85	-46.90
COC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825660	0	34	-1.0	-50.88	307.47	2.70	-48.18
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825661	0	34	-1.0	-52.35	305.66	4.35	-48.00
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)N=CO1	REAL250004825662	0	30	-1.0	-54.19	287.53	-0.23	-54.42
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CCCC1	REAL250004825663	0	37	-1.0	-51.53	317.04	4.55	-46.98
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1=COC=N1	REAL250004825664	0	27	-1.0	-54.34	269.54	-1.01	-55.35
COCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825665	0	34	-1.0	-47.28	308.03	1.92	-45.36
C=CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825666	0	32	-1.0	-52.04	302.13	2.95	-49.09
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825667	0	31	-1.0	-48.60	288.97	3.49	-45.11
O=C(CCC1CC1)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825668	0	34	-1.0	-49.05	307.77	4.49	-44.56
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825669	0	36	-1.0	-48.94	309.23	3.99	-44.95
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825670	0	34	-1.0	-53.37	301.10	2.57	-50.80
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825671	0	36	-1.0	-49.83	314.82	4.22	-45.61
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CC=CC1	REAL250004825672	0	32	-1.0	-49.86	290.19	3.93	-45.93
O=C(CC1CCC1)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825673	0	34	-1.0	-49.73	302.57	4.22	-45.51
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825674	0	31	-1.0	-51.33	289.33	3.54	-47.79
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC1	REAL250004825675	0	34	-1.0	-52.14	307.71	4.14	-48.00
O=C(CCC1CCC1)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825676	0	37	-1.0	-49.26	324.38	5.01	-44.25
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1=COCC1	REAL250004825677	0	30	-1.0	-51.38	282.41	2.02	-49.36
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CC1	REAL250004825678	0	34	-1.0	-49.14	305.15	4.29	-44.85
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CCC1	REAL250004825679	0	37	-1.0	-52.32	318.39	4.46	-47.86
CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825680	0	34	-1.0	-47.09	310.18	2.20	-44.89
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CCC1	REAL250004825681	0	34	-1.0	-51.47	300.56	4.02	-47.45
C=CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825682	0	34	-1.0	-48.91	310.46	4.27	-44.64
CCCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC1	REAL250004825683	0	37	-1.0	-52.61	329.05	4.90	-47.71
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1=CCCC1	REAL250004825684	0	32	-1.0	-53.04	292.69	4.07	-48.97
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)=C1	REAL250004825685	0	32	-1.0	-58.70	301.46	4.09	-54.61
O=C(C=C1CCC1)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825686	0	32	-1.0	-52.73	293.82	4.14	-48.59
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825687	0	37	-1.0	-50.63	318.84	4.74	-45.89
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825688	0	31	-1.0	-52.40	285.08	3.54	-48.86
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CC12CCC2	REAL250004825689	0	35	-1.0	-51.69	312.48	4.87	-46.82
CCC(=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1)CC	REAL250004825690	0	37	-1.0	-50.27	324.42	4.89	-45.38
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC1	REAL250004825691	0	37	-1.0	-52.59	320.50	4.52	-48.07
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C1	REAL250004825692	0	34	-1.0	-50.29	301.12	4.04	-46.25
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC1	REAL250004825693	0	31	-1.0	-51.07	284.87	3.63	-47.44
CSC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825694	0	29	-1.0	-50.13	290.31	3.07	-47.06
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825695	0	34	-1.0	-50.34	301.78	4.10	-46.24
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825696	0	31	-1.0	-51.31	295.42	3.28	-48.03
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CCC1	REAL250004825697	0	35	-1.0	-53.11	310.94	4.74	-48.37
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825698	0	34	-1.0	-50.29	301.77	4.10	-46.19
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)COC1	REAL250004825699	0	32	-1.0	-46.92	291.89	1.29	-45.63
CC1CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825700	0	37	-1.0	-50.72	313.74	4.51	-46.21
C#CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825701	0	35	-1.0	-48.93	324.93	5.01	-43.92
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)OC=N1	REAL250004825702	0	30	-1.0	-50.58	287.37	-0.26	-50.84
C#CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825703	0	33	-1.0	-47.90	315.97	2.74	-45.16
CC1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C1	REAL250004825704	0	37	-1.0	-50.68	319.35	4.67	-46.01
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1=CN=CN=C1	REAL250004825705	0	29	-1.0	-46.33	282.19	2.58	-43.75
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1=CCOCC1	REAL250004825706	0	33	-1.0	-51.84	299.36	2.34	-49.50
CC#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825707	0	35	-1.0	-51.39	325.26	5.18	-46.21
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1C=CCCC1	REAL250004825708	0	35	-1.0	-50.51	308.29	4.61	-45.90
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825709	0	31	-1.0	-47.01	293.31	-0.15	-47.16
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825710	0	32	-1.0	-50.52	303.43	4.23	-46.29
CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC1	REAL250004825711	0	34	-1.0	-48.96	305.58	4.16	-44.80
CCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825712	0	36	-1.0	-48.69	311.11	4.16	-44.53
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825713	0	31	-1.0	-51.01	286.55	3.62	-47.39
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)=CO1	REAL250004825714	0	31	-1.0	-54.42	296.93	3.29	-51.13
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825715	0	31	-1.0	-56.91	293.75	1.59	-55.32
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825716	0	33	-1.0	-49.84	301.92	3.49	-46.35
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C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825718	0	31	-1.0	-51.04	286.55	3.62	-47.42
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CN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825721	0	30	-1.0	-45.44	286.24	1.32	-44.12
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825722	0	34	-1.0	-41.08	307.13	3.57	-37.51
O=C(CCC(F)F)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825723	0	30	-1.0	-48.05	288.81	3.20	-44.85
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825724	0	34	-1.0	-50.27	304.69	4.32	-45.95
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C1	REAL250004825725	0	37	-1.0	-50.45	316.46	4.43	-46.02
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CN1N=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)=N1	REAL250004825727	0	30	-1.0	-51.95	291.03	0.60	-51.35
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825728	0	34	-1.0	-51.29	307.96	4.38	-46.91
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C#CCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825730	0	33	-1.0	-54.37	315.24	3.63	-50.74
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825731	0	34	-1.0	-50.79	305.67	4.19	-46.60
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825732	0	34	-1.0	-49.72	303.84	3.76	-45.96
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C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825734	0	37	-1.0	-50.45	324.24	4.46	-45.99
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825735	0	34	-1.0	-51.30	307.95	4.38	-46.92
N#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825736	0	31	-1.0	-52.63	297.01	3.44	-49.19
N#CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC1	REAL250004825737	0	32	-1.0	-57.29	302.64	3.74	-53.55
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)=N1	REAL250004825738	0	31	-1.0	-60.25	296.14	2.22	-58.03
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825739	0	37	-1.0	-51.11	329.45	5.16	-45.95
O=C(CCCC1CC1)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825740	0	37	-1.0	-49.09	329.26	5.27	-43.82
CC1CC1CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825741	0	34	-1.0	-49.65	306.97	4.37	-45.28
CN1C=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)N=N1	REAL250004825742	0	30	-1.0	-54.43	291.65	0.75	-53.68
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825743	0	31	-1.0	-53.01	291.42	4.08	-48.93
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825744	0	35	-1.0	-49.00	318.54	4.45	-44.55
CC(C)(C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CC1	REAL250004825745	0	37	-1.0	-51.21	318.62	4.61	-46.60
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CCC1	REAL250004825746	0	37	-1.0	-50.03	321.51	4.79	-45.24
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CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC1F	REAL250004825748	0	31	-1.0	-55.08	289.56	3.72	-51.36
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825749	0	37	-1.0	-49.03	319.92	4.28	-44.75
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COC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC1	REAL250004825751	0	32	-1.0	-49.00	295.27	2.18	-46.82
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CC1(C)CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825757	0	37	-1.0	-51.60	318.09	4.38	-47.22
CCCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825758	0	34	-1.0	-51.08	310.83	4.31	-46.77
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825759	0	31	-1.0	-53.96	293.88	3.11	-50.85
CC(CF)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825760	0	30	-1.0	-44.46	281.00	2.94	-41.52
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CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825764	0	30	-1.0	-47.87	288.77	2.48	-45.39
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COCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825766	0	32	-1.0	-52.36	301.60	1.81	-50.55
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250004825767	0	30	-1.0	-55.37	288.01	2.36	-53.01
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COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004825983	0	34	-1.0	-51.60	306.78	3.55	-48.05
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CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004826227	0	37	-1.0	-52.40	312.74	4.66	-47.74
CNC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004826228	0	34	-1.0	-49.28	305.86	-0.58	-49.86
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=C(F)C=C1	REAL250004826229	0	37	-1.0	-49.83	313.21	4.46	-45.37
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1Cl	REAL250004826230	0	31	-1.0	-52.05	287.45	3.98	-48.07
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C1=O	REAL250004826231	0	31	-1.0	-71.45	275.39	2.01	-69.44
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC(C(F)F)=C1	REAL250004826232	0	31	-1.0	-61.16	286.18	3.82	-57.34
CCC(CC(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1	REAL250004826233	0	40	-1.0	-51.35	329.62	5.28	-46.07
O=C([N-]S(=O)(=O)C1CCC1)C1CCC2=CC=CC=C21	REAL250004826234	0	35	-1.0	-52.45	296.45	4.54	-47.91
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826235	0	32	-1.0	-52.72	285.82	-1.78	-54.50
CC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004826236	0	38	-1.0	-58.01	312.06	1.83	-56.18
O=C(CN1N=CC2=CC=CC=C21)[N-]S(=O)(=O)C1CCC1	REAL250004826237	0	34	-1.0	-58.03	303.10	3.07	-54.96
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826238	0	37	-1.0	-50.65	311.14	4.74	-45.91
COC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826239	0	38	-1.0	-57.13	326.96	1.60	-55.53
COC(=O)NCCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826240	0	35	-1.0	-50.32	307.32	-0.99	-51.31
CSC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)SC=C1	REAL250004826241	0	29	-1.0	-57.34	280.49	2.80	-54.54
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1CCC1	REAL250004826242	0	35	-1.0	-51.19	290.08	3.70	-47.49
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826243	0	39	-1.0	-50.21	312.42	3.73	-46.48
COC(=O)CSCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826244	0	34	-1.0	-49.77	314.18	2.65	-47.12
CCC(CC(=O)[N-]S(=O)(=O)C1CCC1)C(C)C	REAL250004826245	0	39	-1.0	-49.99	298.05	3.34	-46.65
O=C([N-]S(=O)(=O)C1CCC1)C1=CN=C(C2CC2)S1	REAL250004826246	0	31	-1.0	-52.45	291.28	2.35	-50.10
CN1N=NC2=CC(C(=O)[N-]S(=O)(=O)C3CCC3)=CC=C21	REAL250004826247	0	33	-1.0	-56.53	295.96	1.34	-55.19
COC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1	REAL250004826248	0	38	-1.0	-53.70	311.09	2.73	-50.97
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=C1F	REAL250004826249	0	31	-1.0	-50.10	278.70	3.58	-46.52
COC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(C)=NN1C	REAL250004826250	0	35	-1.0	-57.37	311.42	-0.08	-57.45
O=C(COCC1CCCO1)[N-]S(=O)(=O)C1CCC1	REAL250004826251	0	36	-1.0	-58.18	306.04	1.16	-57.02
O=C([N-]S(=O)(=O)C1CCC1)C1=COC2=CC=CC=C12	REAL250004826252	0	31	-1.0	-58.46	280.14	3.13	-55.33
O=C([N-]S(=O)(=O)C1CCC1)C1COC2=CC=CC=C21	REAL250004826253	0	33	-1.0	-54.19	287.86	2.52	-51.67
COC(=O)N[C@H](C(=O)[N-]S(=O)(=O)C1CCC1)C(C)C	REAL250004826254	0	38	-1.0	-47.13	315.54	-0.11	-47.24
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1C	REAL250004826255	0	38	-1.0	-54.42	323.34	3.86	-50.56
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)C1CCC1	REAL250004826256	0	36	-1.0	-52.78	302.24	2.00	-50.78
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826257	0	33	-1.0	-64.13	299.32	-1.19	-65.32
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826258	0	31	-1.0	-55.09	274.29	1.16	-53.93
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004826259	0	29	-1.0	-52.55	277.82	1.97	-50.58
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826260	0	37	-1.0	-50.96	311.95	4.75	-46.21
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004826261	0	31	-1.0	-53.72	277.95	1.45	-52.27
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004826262	0	30	-1.0	-47.01	273.82	-2.41	-49.42
O=C(CCCN1C=CC=CC1=O)[N-]S(=O)(=O)C1CCC1	REAL250004826263	0	37	-1.0	-61.72	321.10	3.34	-58.38
O=C(CC1=CC=C(Cl)N=C1)[N-]S(=O)(=O)C1CCC1	REAL250004826264	0	30	-1.0	-48.34	285.91	2.11	-46.23
O=C([N-]S(=O)(=O)C1CCC1)C1=CN2C=NN=C2C=C1	REAL250004826265	0	30	-1.0	-47.51	273.03	4.17	-43.34
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC1	REAL250004826266	0	35	-1.0	-50.32	294.64	0.48	-49.84
CC1CCCCC1OCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826267	0	41	-1.0	-54.90	328.57	4.11	-50.79
CC(C)NC(=O)CCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826268	0	40	-1.0	-61.18	337.41	1.24	-59.94
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1CCC1	REAL250004826269	0	35	-1.0	-49.34	285.10	1.33	-48.01
CCC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826270	0	40	-1.0	-50.20	327.74	6.02	-44.18
COC(=O)NC(C(=O)[N-]S(=O)(=O)C1CCC1)C(C)C	REAL250004826271	0	38	-1.0	-46.53	317.59	0.69	-45.84
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)C1CCC1	REAL250004826272	0	30	-1.0	-52.08	280.10	1.29	-50.79
CC1=NN=C2C=CC(C(=O)[N-]S(=O)(=O)C3CCC3)=CN12	REAL250004826273	0	33	-1.0	-47.81	294.88	4.00	-43.81
CSCC(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826274	0	31	-1.0	-48.14	277.33	2.29	-45.85
CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1F	REAL250004826275	0	34	-1.0	-51.81	296.37	4.01	-47.80
O=C([N-]S(=O)(=O)C1CCC1)C1=NC=CC2=CC=CC=C21	REAL250004826276	0	33	-1.0	-60.31	288.72	3.17	-57.14
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826277	0	37	-1.0	-60.92	316.78	0.43	-60.49
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(C)=C1	REAL250004826278	0	35	-1.0	-52.83	297.45	2.82	-50.01
O=C(CCC(=O)C1=CC=CC=C1)[N-]S(=O)(=O)C1CCC1	REAL250004826279	0	36	-1.0	-50.62	316.04	4.09	-46.53
O=C([N-]S(=O)(=O)C1CCC1)C1CC2=CC=CC=C21	REAL250004826280	0	32	-1.0	-53.00	279.45	4.02	-48.98
CC1CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004826281	0	37	-1.0	-51.85	290.88	3.42	-48.43
CC1=CC=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826282	0	33	-1.0	-64.54	297.66	5.01	-59.53
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=CO1	REAL250004826283	0	33	-1.0	-56.45	288.75	-0.51	-56.96
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826284	0	37	-1.0	-52.21	318.77	2.58	-49.63
CC(CC(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC(F)=C1	REAL250004826285	0	37	-1.0	-49.46	315.65	4.74	-44.72
CC1=NC(CCC(=O)[N-]S(=O)(=O)C2CCC2)=CS1	REAL250004826286	0	33	-1.0	-52.40	302.05	1.99	-50.41
CC(=CC(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1C	REAL250004826287	0	38	-1.0	-52.10	321.41	5.27	-46.83
O=C(COC1CCOCC1)[N-]S(=O)(=O)C1CCC1	REAL250004826288	0	36	-1.0	-54.03	301.86	0.98	-53.05
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826289	0	42	-1.0	-50.00	327.73	4.54	-45.46
O=C(CC1CCC2=CC=CC=C21)[N-]S(=O)(=O)C1CCC1	REAL250004826290	0	38	-1.0	-54.62	312.10	5.16	-49.46
CC1CCCC(OCC(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004826291	0	41	-1.0	-55.02	329.42	4.08	-50.94
CC1=CC=CC=C1C(C)CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826292	0	40	-1.0	-50.04	326.74	5.21	-44.83
O=C([N-]S(=O)(=O)C1CCC1)C1CSC2=CC=CC=C21	REAL250004826293	0	33	-1.0	-52.54	296.75	4.27	-48.27
O=C([N-]S(=O)(=O)C1CCC1)C1CCSCC1	REAL250004826294	0	32	-1.0	-48.53	275.75	2.77	-45.76
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004826295	0	34	-1.0	-61.11	295.89	1.91	-59.20
CC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826296	0	43	-1.0	-52.54	332.97	5.00	-47.54
CC1CCC(CC(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004826297	0	40	-1.0	-50.87	308.04	4.10	-46.77
CC1=NOC(COCC(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004826298	0	33	-1.0	-56.33	300.46	-0.66	-56.99
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826299	0	40	-1.0	-52.14	316.61	4.40	-47.74
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826300	0	43	-1.0	-50.92	332.99	5.63	-45.29
O=C(CCC1CCCCO1)[N-]S(=O)(=O)C1CCC1	REAL250004826301	0	38	-1.0	-51.36	310.40	2.39	-48.97
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826302	0	41	-1.0	-53.74	334.53	4.33	-49.41
CC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826303	0	41	-1.0	-54.68	331.36	4.08	-50.60
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826304	0	35	-1.0	-46.94	299.03	2.11	-44.83
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826305	0	45	-1.0	-50.00	354.99	6.14	-43.86
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826306	0	38	-1.0	-55.02	314.05	3.49	-51.53
COC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004826307	0	38	-1.0	-51.45	320.82	3.28	-48.17
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(C(C)C)=N1	REAL250004826308	0	38	-1.0	-47.72	319.19	2.91	-44.81
O=C([N-]S(=O)(=O)C1CCC1)C1CC2CCC1O2	REAL250004826309	0	33	-1.0	-48.29	268.01	0.77	-47.52
COC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)SC(C)=C1	REAL250004826310	0	32	-1.0	-62.70	293.23	2.80	-59.90
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826311	0	35	-1.0	-66.52	308.46	1.17	-65.35
O=C([N-]S(=O)(=O)C1CCC1)C1(C2=CC=CC(F)=C2)CC1	REAL250004826312	0	35	-1.0	-50.02	301.69	5.37	-44.65
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=NN1CC	REAL250004826313	0	36	-1.0	-56.58	311.25	1.15	-55.43
CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC(F)=C1	REAL250004826314	0	34	-1.0	-48.58	297.52	4.07	-44.51
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=NN1C	REAL250004826315	0	30	-1.0	-55.94	267.95	-0.43	-56.37
CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CS1	REAL250004826316	0	31	-1.0	-50.55	283.31	3.19	-47.36
O=C([N-]S(=O)(=O)C1CCC1)C1(C2=CC=CC=C2F)CC1	REAL250004826317	0	35	-1.0	-58.98	308.45	4.77	-54.21
O=C([N-]S(=O)(=O)C1CCC1)C1=CC2=C(C=CO2)S1	REAL250004826318	0	28	-1.0	-54.67	270.72	2.13	-52.54
CC(CC1=CC=CC=C1F)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826319	0	37	-1.0	-54.50	318.89	4.78	-49.72
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826320	0	37	-1.0	-52.35	312.71	4.64	-47.71
CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CSC=C1	REAL250004826321	0	31	-1.0	-50.27	282.19	3.03	-47.24
CSC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1	REAL250004826322	0	35	-1.0	-51.79	312.94	4.56	-47.23
CCOC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=N1	REAL250004826323	0	34	-1.0	-52.50	301.24	0.53	-51.97
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=CO1	REAL250004826324	0	30	-1.0	-55.73	268.77	-1.13	-56.86
CCCCSCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826325	0	37	-1.0	-47.54	323.38	4.19	-43.35
CC(C)(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826326	0	40	-1.0	-51.51	327.19	5.08	-46.43
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)C1CCC1	REAL250004826327	0	38	-1.0	-52.34	311.30	4.40	-47.94
CSCCCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826328	0	34	-1.0	-48.99	301.92	3.28	-45.71
CN1C=CC2=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=CC=C21	REAL250004826329	0	35	-1.0	-64.85	303.53	4.60	-60.25
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826330	0	40	-1.0	-60.98	338.28	1.20	-59.78
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826331	0	30	-1.0	-62.26	285.83	2.25	-60.01
CC1=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=C2C=CC=CN12	REAL250004826332	0	34	-1.0	-70.47	300.00	3.83	-66.64
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(C(C)C)=N1	REAL250004826333	0	40	-1.0	-56.20	337.54	3.32	-52.88
O=C(CCCOC1=CC=CN=C1)[N-]S(=O)(=O)C1CCC1	REAL250004826334	0	37	-1.0	-52.71	320.65	2.08	-50.63
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004826335	0	37	-1.0	-51.90	290.86	3.44	-48.46
O=C([N-]S(=O)(=O)C1CCC1)C1=C2C=CC=CN2N=C1	REAL250004826336	0	31	-1.0	-61.54	278.90	2.55	-58.99
O=C([N-]S(=O)(=O)C1CCC1)C1CCCCCCC1	REAL250004826337	0	40	-1.0	-52.35	297.86	3.90	-48.45
CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CO1	REAL250004826338	0	31	-1.0	-53.60	275.24	2.67	-50.93
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826339	0	31	-1.0	-51.72	279.84	3.61	-48.11
CC1CCC(CCC(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004826340	0	38	-1.0	-52.28	313.56	2.35	-49.93
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)S1	REAL250004826341	0	33	-1.0	-51.43	303.07	2.21	-49.22
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826342	0	42	-1.0	-50.62	338.85	4.89	-45.73
O=C([N-]S(=O)(=O)C1CCC1)C1=CN=C2C=CSC2=C1	REAL250004826343	0	30	-1.0	-52.19	283.68	2.33	-49.86
O=C(CCC1CCOCC1)[N-]S(=O)(=O)C1CCC1	REAL250004826344	0	38	-1.0	-50.80	307.52	2.07	-48.73
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004826345	0	34	-1.0	-55.08	297.17	3.49	-51.59
O=C(CCCC1CCCC1)[N-]S(=O)(=O)C1CCC1	REAL250004826346	0	40	-1.0	-50.13	321.39	4.64	-45.49
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1C1CC1	REAL250004826347	0	35	-1.0	-62.30	305.91	2.54	-59.76
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826348	0	30	-1.0	-51.29	263.28	1.73	-49.56
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC(F)=C1Cl	REAL250004826349	0	28	-1.0	-53.57	270.41	3.40	-50.17
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826350	0	42	-1.0	-49.32	335.14	4.81	-44.51
CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCC1	REAL250004826351	0	37	-1.0	-51.45	295.82	3.62	-47.83
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(F)=C1	REAL250004826352	0	31	-1.0	-59.56	277.98	3.61	-55.95
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826353	0	28	-1.0	-53.31	260.08	2.40	-50.91
CC(C)C(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1	REAL250004826354	0	40	-1.0	-51.26	325.85	5.83	-45.43
O=C(CC1=CC(F)=CC=C1F)[N-]S(=O)(=O)C1CCC1	REAL250004826355	0	31	-1.0	-50.91	286.06	3.58	-47.33
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)S1	REAL250004826356	0	26	-1.0	-46.75	264.83	2.40	-44.35
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004826357	0	31	-1.0	-55.77	274.25	2.25	-53.52
CC(C)(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826358	0	38	-1.0	-52.82	311.66	4.08	-48.74
NC(=O)CN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=N1	REAL250004826359	0	31	-1.0	-65.57	288.47	-3.86	-69.43
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004826360	0	34	-1.0	-54.95	309.08	3.67	-51.28
C=CCOCCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826361	0	35	-1.0	-51.69	304.12	1.87	-49.82
O=C([N-]S(=O)(=O)C1CCC1)C1CC1C1CCCCC1	REAL250004826362	0	41	-1.0	-53.70	321.91	5.01	-48.69
CC(C)CC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826363	0	40	-1.0	-56.36	333.51	0.98	-55.38
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC2=CN=CC=C21	REAL250004826364	0	33	-1.0	-58.70	287.83	3.31	-55.39
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1CCC1	REAL250004826365	0	27	-1.0	-44.54	253.82	1.65	-42.89
O=C(CC1CCCCCC1)[N-]S(=O)(=O)C1CCC1	REAL250004826366	0	40	-1.0	-50.64	305.95	4.09	-46.55
CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CN(C)N=C1	REAL250004826367	0	34	-1.0	-55.19	295.93	1.82	-53.37
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826368	0	42	-1.0	-51.77	333.34	4.51	-47.26
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1CCC1	REAL250004826369	0	31	-1.0	-51.05	276.53	2.22	-48.83
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826370	0	39	-1.0	-52.25	301.12	3.40	-48.85
O=C(CCC1CCCOC1)[N-]S(=O)(=O)C1CCC1	REAL250004826371	0	38	-1.0	-49.63	307.64	2.06	-47.57
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826372	0	30	-1.0	-57.11	263.92	1.61	-55.50
CN1N=CC2=CC(C(=O)[N-]S(=O)(=O)C3CCC3)=CN=C21	REAL250004826373	0	33	-1.0	-50.48	296.50	2.03	-48.45
O=C(CCOC1CCOCC1)[N-]S(=O)(=O)C1CCC1	REAL250004826374	0	39	-1.0	-48.23	323.01	0.80	-47.43
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CCC2)C1(C)C	REAL250004826375	0	37	-1.0	-51.95	294.32	3.39	-48.56
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C(F)C=C1F	REAL250004826376	0	31	-1.0	-52.94	283.26	3.65	-49.29
CC1=NOC(C(F)F)=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826377	0	30	-1.0	-52.53	286.33	1.92	-50.61
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1CCC1	REAL250004826378	0	35	-1.0	-51.26	289.85	1.26	-50.00
N#CC1=CSC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826379	0	26	-1.0	-50.66	264.15	2.20	-48.46
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826380	0	37	-1.0	-51.00	313.18	2.91	-48.09
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=NN1C	REAL250004826381	0	37	-1.0	-61.90	315.99	2.29	-59.61
COC1=CSC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826382	0	29	-1.0	-53.32	273.71	1.15	-52.17
CC(=O)N1CCC(C)(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004826383	0	38	-1.0	-60.19	313.80	1.47	-58.72
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826384	0	42	-1.0	-49.72	339.24	4.89	-44.83
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004826385	0	34	-1.0	-50.38	298.47	3.20	-47.18
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004826386	0	31	-1.0	-55.29	280.05	-0.50	-55.79
O=C(COC1CCOC1)[N-]S(=O)(=O)C1CCC1	REAL250004826387	0	33	-1.0	-52.33	284.39	0.14	-52.19
O=C([N-]S(=O)(=O)C1CCC1)C1CC12CCCC2	REAL250004826388	0	35	-1.0	-53.76	290.20	3.69	-50.07
O=C([N-]S(=O)(=O)C1CCC1)C1CC(F)(F)C1	REAL250004826389	0	28	-1.0	-45.71	254.36	1.94	-43.77
CN1N=C2CCCCC2=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826390	0	38	-1.0	-53.07	312.21	3.43	-49.64
COCCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250004826391	0	41	-1.0	-51.46	324.55	3.22	-48.24
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826392	0	39	-1.0	-53.31	300.71	3.14	-50.17
COCCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC1	REAL250004826393	0	38	-1.0	-53.18	314.22	1.91	-51.27
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004826394	0	40	-1.0	-54.62	330.63	5.46	-49.16
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC(Cl)=C1F	REAL250004826395	0	28	-1.0	-57.19	272.76	3.43	-53.76
O=C(CC1=CC=C(F)C=C1F)[N-]S(=O)(=O)C1CCC1	REAL250004826396	0	31	-1.0	-49.99	286.27	3.56	-46.43
O=C(CC1=CC=C(F)C(F)=C1)[N-]S(=O)(=O)C1CCC1	REAL250004826397	0	31	-1.0	-47.56	286.91	3.60	-43.96
O=C(CC1=C(F)C=CC=C1F)[N-]S(=O)(=O)C1CCC1	REAL250004826398	0	31	-1.0	-55.40	284.82	3.53	-51.87
O=C([N-]S(=O)(=O)C1CCC1)C1CC1CC1=CC=CC=C1	REAL250004826399	0	38	-1.0	-54.05	327.39	5.73	-48.32
O=C(CC1=CC=CC(F)=C1F)[N-]S(=O)(=O)C1CCC1	REAL250004826400	0	31	-1.0	-54.15	286.15	3.56	-50.59
CC(C)CC(C)OCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826401	0	43	-1.0	-48.51	349.50	3.40	-45.11
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1CCC1	REAL250004826402	0	35	-1.0	-54.25	288.52	2.33	-51.92
CCN(CC)C(=O)CCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826403	0	40	-1.0	-51.08	333.35	2.69	-48.39
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=C1F	REAL250004826404	0	32	-1.0	-50.04	287.71	2.24	-47.80
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826405	0	31	-1.0	-51.85	290.16	4.04	-47.81
O=C([N-]S(=O)(=O)C1CCC1)C1=NN(C2CCCC2)C=C1	REAL250004826406	0	38	-1.0	-60.10	316.90	3.10	-57.00
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250004826407	0	43	-1.0	-51.90	323.56	4.94	-46.96
CCCCCC(C(=O)[N-]S(=O)(=O)C1CCC1)C(C)C	REAL250004826408	0	45	-1.0	-50.38	348.51	5.73	-44.65
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=NN1C1CCCC1	REAL250004826409	0	38	-1.0	-51.65	315.58	4.00	-47.65
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826410	0	34	-1.0	-51.12	292.67	2.66	-48.46
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1CCC1	REAL250004826411	0	30	-1.0	-50.92	269.03	1.69	-49.23
CCOCCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC1	REAL250004826412	0	41	-1.0	-53.56	333.87	2.79	-50.77
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004826413	0	40	-1.0	-51.75	310.34	3.94	-47.81
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826414	0	34	-1.0	-53.72	286.00	4.17	-49.55
O=C([N-]S(=O)(=O)C1CCC1)C1CCNC(=O)C1	REAL250004826415	0	32	-1.0	-50.26	273.43	-0.96	-51.22
CCC(CC)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826416	0	40	-1.0	-51.73	331.19	4.17	-47.56
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004826417	0	32	-1.0	-46.83	287.37	-0.14	-46.97
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826418	0	30	-1.0	-51.60	263.30	1.70	-49.90
CC(C)OC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826419	0	37	-1.0	-50.23	316.52	1.95	-48.28
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004826420	0	31	-1.0	-49.53	291.41	1.62	-47.91
CC1=CC(F)=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1F	REAL250004826421	0	31	-1.0	-54.42	283.26	3.65	-50.77
CCC(CC)N1C=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004826422	0	40	-1.0	-61.16	333.00	3.26	-57.90
CC(C)OC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=N1	REAL250004826423	0	37	-1.0	-53.04	321.37	1.46	-51.58
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004826424	0	34	-1.0	-52.65	306.74	-0.70	-53.35
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004826425	0	36	-1.0	-58.71	307.99	2.83	-55.88
CCCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2CCC2)=C1C	REAL250004826426	0	40	-1.0	-55.79	340.53	3.18	-52.61
O=C([N-]S(=O)(=O)C1CCC1)C1=CN=CC(F)=C1	REAL250004826427	0	27	-1.0	-47.68	253.42	1.16	-46.52
CCCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC1	REAL250004826428	0	37	-1.0	-54.29	302.01	3.61	-50.68
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826429	0	30	-1.0	-52.54	268.45	1.75	-50.79
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=C1Cl	REAL250004826430	0	31	-1.0	-50.61	287.44	3.98	-46.63
CC1CCC(CC(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004826431	0	37	-1.0	-50.62	297.93	3.71	-46.91
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004826432	0	35	-1.0	-53.20	289.70	3.69	-49.51
O=C(CNC(=O)C1=CC=CC=C1)[N-]S(=O)(=O)C1CCC1	REAL250004826433	0	35	-1.0	-49.20	308.55	1.29	-47.91
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1CCC1	REAL250004826434	0	30	-1.0	-53.49	269.80	1.67	-51.82
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1CCC1	REAL250004826434	1	30	-1.0	-55.70	270.41	1.28	-54.42
O=C(CC1CCSCC1)[N-]S(=O)(=O)C1CCC1	REAL250004826435	0	35	-1.0	-48.40	293.90	3.40	-45.00
CCOC(CC(=O)[N-]S(=O)(=O)C1CCC1)C(C)C	REAL250004826436	0	40	-1.0	-52.38	321.70	3.14	-49.24
O=C(CN1C=C(C2CC2)N=N1)[N-]S(=O)(=O)C1CCC1	REAL250004826437	0	34	-1.0	-58.08	300.35	1.68	-56.40
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826438	0	31	-1.0	-56.35	275.98	2.23	-54.12
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826439	0	33	-1.0	-47.65	285.99	1.80	-45.85
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826440	0	35	-1.0	-49.71	295.22	4.14	-45.57
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2SC=CC2=C1	REAL250004826441	0	31	-1.0	-53.63	288.89	4.26	-49.37
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C(C2CC2)S1	REAL250004826442	0	32	-1.0	-54.45	294.87	4.13	-50.32
O=C([N-]S(=O)(=O)C1CCC1)C1=CC(F)=CC(Cl)=C1	REAL250004826443	0	28	-1.0	-47.52	275.16	3.46	-44.06
CCC1CCC(C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004826444	0	35	-1.0	-55.66	292.68	2.54	-53.12
CCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250004826445	0	37	-1.0	-51.54	290.88	4.16	-47.38
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC1	REAL250004826446	0	40	-1.0	-52.97	310.71	4.21	-48.76
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1F	REAL250004826447	0	31	-1.0	-60.66	276.88	3.57	-57.09
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826448	0	33	-1.0	-56.89	281.90	2.30	-54.59
O=C([N-]S(=O)(=O)C1CCC1)C(C1CC1)C1CC1	REAL250004826449	0	35	-1.0	-50.03	292.56	4.49	-45.54
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826450	0	35	-1.0	-50.99	308.56	2.49	-48.50
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=NN1CC(C)C	REAL250004826451	0	40	-1.0	-53.93	328.00	3.00	-50.93
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=C1	REAL250004826452	0	30	-1.0	-57.86	269.31	1.63	-56.23
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004826453	0	31	-1.0	-53.43	277.07	2.42	-51.01
O=C(CSCC(F)(F)F)[N-]S(=O)(=O)C1CCC1	REAL250004826454	0	28	-1.0	-49.66	277.63	2.25	-47.41
CCCC(C(=O)[N-]S(=O)(=O)C1CCC1)C(C)C	REAL250004826455	0	39	-1.0	-50.59	305.51	4.17	-46.42
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC(C)=C1F	REAL250004826456	0	34	-1.0	-50.67	299.00	4.22	-46.45
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826457	0	35	-1.0	-56.55	296.63	4.22	-52.33
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826458	0	31	-1.0	-50.58	284.79	4.01	-46.57
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826459	0	34	-1.0	-59.55	298.90	1.61	-57.94
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826460	0	31	-1.0	-58.95	277.04	0.70	-58.25
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004826461	0	34	-1.0	-49.33	300.98	0.54	-48.79
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004826462	0	43	-1.0	-51.34	332.39	4.75	-46.59
CN(CC(=O)[N-]S(=O)(=O)C1CCC1)C(=O)C1CC1	REAL250004826463	0	35	-1.0	-59.39	302.73	2.06	-57.33
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CC1(CC(=O)[N-]S(=O)(=O)C2CCC2)CCCCC1	REAL250004826466	0	40	-1.0	-49.28	302.18	3.89	-45.39
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CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCOCC1	REAL250004826469	0	38	-1.0	-49.89	301.59	1.79	-48.10
CN(CC(=O)[N-]S(=O)(=O)C1CCC1)CC1=CC=CC=C1	REAL250004826470	0	39	-1.0	-51.08	324.66	2.52	-48.56
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CN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(C(C)(C)C)=N1	REAL250004826475	0	40	-1.0	-52.51	325.17	2.84	-49.67
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CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826483	0	31	-1.0	-48.36	274.45	3.57	-44.79
CC(C)OC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004826484	0	37	-1.0	-55.63	322.05	1.34	-54.29
CCC(SC)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826485	0	31	-1.0	-48.63	276.08	2.37	-46.26
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CC(C)C1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)S1	REAL250004826487	0	33	-1.0	-51.99	302.35	2.04	-49.95
CC1(OCC(=O)[N-]S(=O)(=O)C2CCC2)CCC1	REAL250004826488	0	35	-1.0	-54.44	291.37	2.52	-51.92
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CCC(=O)N1CCC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004826492	0	38	-1.0	-57.02	318.47	1.83	-55.19
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004826493	0	36	-1.0	-51.72	307.11	2.94	-48.78
CC1=C(C2CC2C(=O)[N-]S(=O)(=O)C2CCC2)SC=C1	REAL250004826494	0	35	-1.0	-51.49	313.43	4.55	-46.94
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004826495	0	43	-1.0	-50.85	328.01	4.61	-46.24
CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826496	0	31	-1.0	-48.75	284.78	4.03	-44.72
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CCOC(=O)NCCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826499	0	38	-1.0	-50.38	329.18	-0.06	-50.44
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CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(F)=C1	REAL250004826511	0	33	-1.0	-55.64	297.07	3.34	-52.30
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COC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004826515	0	32	-1.0	-47.50	298.47	-0.26	-47.76
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CN1N=NN=C1SCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826536	0	30	-1.0	-46.99	287.63	0.06	-46.93
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CN(CC(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1	REAL250004826538	0	36	-1.0	-53.01	304.75	3.72	-49.29
CSC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=N1	REAL250004826539	0	31	-1.0	-52.20	290.68	2.27	-49.93
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1CC	REAL250004826540	0	40	-1.0	-56.69	329.09	5.44	-51.25
CC1=CC(C)=CC(CCC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826541	0	40	-1.0	-50.95	338.62	5.59	-45.36
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826542	0	34	-1.0	-59.42	298.64	1.31	-58.11
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC(=O)N1	REAL250004826543	0	31	-1.0	-59.12	278.45	0.35	-58.77
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CN=C1	REAL250004826544	0	36	-1.0	-50.91	301.91	2.60	-48.31
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826545	0	42	-1.0	-50.66	331.66	4.62	-46.04
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CCCC(=CC(=O)[N-]S(=O)(=O)C1CCC1)CCC	REAL250004826547	0	40	-1.0	-51.57	326.95	4.77	-46.80
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CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826549	0	36	-1.0	-51.51	298.12	2.63	-48.88
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CSC(C)CCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826552	0	34	-1.0	-51.27	296.66	3.03	-48.24
COC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1C	REAL250004826553	0	38	-1.0	-54.15	325.32	3.79	-50.36
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(=O)N1	REAL250004826554	0	34	-1.0	-68.47	292.42	1.36	-67.11
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(C)=N1	REAL250004826555	0	32	-1.0	-47.12	280.26	1.43	-45.69
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004826556	0	30	-1.0	-52.42	269.12	-1.20	-53.62
CN1C=NN(CC(=O)[N-]S(=O)(=O)C2CCC2)C1=O	REAL250004826557	0	31	-1.0	-64.22	282.80	1.94	-62.28
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826558	0	37	-1.0	-52.23	308.29	4.51	-47.72
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CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826562	0	34	-1.0	-55.43	296.05	1.86	-53.57
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=NN1C(C)C	REAL250004826563	0	37	-1.0	-54.27	314.38	2.59	-51.68
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826564	0	24	-1.0	-43.53	246.01	1.66	-41.87
CC1=CC(C)=CC(C=CC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826565	0	38	-1.0	-53.94	327.14	5.31	-48.63
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O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)C1CCC1	REAL250004826567	0	33	-1.0	-50.04	290.63	2.49	-47.55
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CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826570	0	36	-1.0	-57.52	308.13	3.39	-54.13
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1F	REAL250004826571	0	32	-1.0	-63.06	285.86	2.24	-60.82
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004826572	0	40	-1.0	-52.44	310.55	3.89	-48.55
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O=C([N-]S(=O)(=O)C1CCC1)C1CCC2CCCCC2C1	REAL250004826575	0	44	-1.0	-51.82	338.37	5.36	-46.46
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O=C([N-]S(=O)(=O)C1CCC1)C1=C2CCCCCC2=NN1	REAL250004826691	1	38	-1.0	-51.07	307.40	2.00	-49.07
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826692	0	43	0.0	-39.73	331.19	4.17	-35.56
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826692	1	43	0.0	-39.74	331.17	4.17	-35.57
CCCN1CCCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826692	1	42	-1.0	-54.23	328.53	1.99	-52.24
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CNC(=O)C1	REAL250004826693	0	32	-1.0	-54.57	274.37	-1.41	-55.98
C=CCC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1	REAL250004826694	0	38	-1.0	-51.90	324.22	5.24	-46.66
COC1=NC=C(C=CC(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004826695	0	34	-1.0	-51.16	306.03	-1.29	-52.45
COCC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826696	0	38	-1.0	-51.84	329.26	3.20	-48.64
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826697	0	34	-1.0	-48.68	296.07	1.81	-46.87
CCC1=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=CO1	REAL250004826698	0	30	-1.0	-55.18	272.75	-1.18	-56.36
CCOC1=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=CO1	REAL250004826699	0	31	-1.0	-53.24	284.06	-2.78	-56.02
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C[C@H](OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826701	0	38	-1.0	-55.34	328.86	4.50	-50.84
O=C([N-]S(=O)(=O)C1CCC1)C1=CC(=O)NC(C2CC2)=C1	REAL250004826702	0	35	-1.0	-57.02	306.66	2.02	-55.00
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC(Cl)=N1	REAL250004826703	0	30	-1.0	-47.52	285.67	2.14	-45.38
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CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826706	0	45	0.0	-40.07	353.49	4.95	-35.12
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826706	1	45	0.0	-40.08	353.71	4.94	-35.14
CCCCCCN(C)CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826706	1	44	-1.0	-49.79	351.65	2.68	-47.11
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826707	0	38	-1.0	-62.39	313.54	2.87	-59.52
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826708	0	37	-1.0	-51.24	298.48	3.68	-47.56
O=C(CCC(=O)C1=CC=CC=N1)[N-]S(=O)(=O)C1CCC1	REAL250004826709	0	35	-1.0	-54.70	312.52	2.45	-52.25
CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1	REAL250004826710	0	34	-1.0	-51.98	291.13	4.00	-47.98
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004826711	0	33	-1.0	-50.34	296.69	-1.47	-51.81
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CCC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CN(C)C1=O	REAL250004826713	0	37	-1.0	-49.00	319.10	3.09	-45.91
O=C(CC1CC1(Cl)Cl)[N-]S(=O)(=O)C1CCC1	REAL250004826714	0	28	-1.0	-49.45	276.77	3.03	-46.42
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826715	0	33	-1.0	-59.26	290.97	2.25	-57.01
O=C([N-]S(=O)(=O)C1CCC1)C1=CC2=C(C=N1)CCCC2	REAL250004826716	0	37	-1.0	-58.63	310.60	3.46	-55.17
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826717	0	32	-1.0	-51.08	286.46	3.73	-47.35
O=C([N-]S(=O)(=O)C1CCC1)C1CCCC(F)(F)C1	REAL250004826718	0	34	-1.0	-49.57	287.68	3.14	-46.43
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1C#N	REAL250004826719	0	32	-1.0	-53.17	291.99	3.77	-49.40
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=CN=C21	REAL250004826720	0	32	-1.0	-63.97	290.01	0.68	-63.29
CCOCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004826721	0	35	-1.0	-55.30	292.46	2.53	-52.77
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004826722	0	35	-1.0	-53.16	282.79	2.64	-50.52
O=C(COC1=CSC=C1)[N-]S(=O)(=O)C1CCC1	REAL250004826723	0	29	-1.0	-52.53	273.94	2.24	-50.29
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826724	0	40	-1.0	-50.57	304.56	3.98	-46.59
O=C([N-]S(=O)(=O)C1CCC1)C1CC1C1=CC=CC(F)=C1	REAL250004826725	0	35	-1.0	-50.83	308.74	4.90	-45.93
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826726	0	39	-1.0	-52.86	306.27	3.42	-49.44
O=C([N-]S(=O)(=O)C1CCC1)C1(C(F)F)CCCCC1	REAL250004826727	0	37	-1.0	-56.07	299.31	3.73	-52.34
O=C([N-]S(=O)(=O)C1CCC1)C1CC[NH+](C2CC2)CC1	REAL250004826728	0	41	0.0	-57.41	320.13	4.06	-53.35
O=C([N-]S(=O)(=O)C1CCC1)[C@H]1C[C@@H]1C(F)F	REAL250004826729	0	28	-1.0	-48.45	257.57	2.16	-46.29
O=C(CC1=CC=C(Cl)S1)[N-]S(=O)(=O)C1CCC1	REAL250004826730	0	28	-1.0	-46.99	281.47	3.21	-43.78
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(C2CC2)=N1	REAL250004826731	0	36	-1.0	-49.11	311.00	3.11	-46.00
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826732	0	31	-1.0	-51.26	281.89	3.93	-47.33
O=C([N-]S(=O)(=O)C1CCC1)C1CCCOCC1	REAL250004826733	0	35	-1.0	-50.15	279.16	1.15	-49.00
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004826734	0	30	-1.0	-58.00	278.84	1.16	-56.84
CN1C=C2C(=N1)CCCC2C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826735	0	38	-1.0	-53.53	314.35	3.10	-50.43
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C(C#N)O1	REAL250004826736	0	29	-1.0	-44.82	275.04	2.12	-42.70
O=C(CC1CCC(F)(F)C1)[N-]S(=O)(=O)C1CCC1	REAL250004826737	0	34	-1.0	-47.60	290.54	3.29	-44.31
O=C(CCCC1CCOCC1)[N-]S(=O)(=O)C1CCC1	REAL250004826738	0	41	-1.0	-50.16	329.01	2.84	-47.32
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC(C2CCC2)=C1	REAL250004826739	0	38	-1.0	-56.51	317.75	5.46	-51.05
COC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CN(C)N=C1	REAL250004826740	0	35	-1.0	-57.57	310.27	1.25	-56.32
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=C1C	REAL250004826741	0	36	-1.0	-51.09	308.56	3.97	-47.12
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CC1=NC(CC(=O)[N-]S(=O)(=O)C2CCC2)=C(C)S1	REAL250004826744	0	33	-1.0	-54.87	299.67	1.84	-53.03
CC1=CSC(CCC(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004826745	0	33	-1.0	-50.63	302.39	1.97	-48.66
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCC1)[NH+](C)C	REAL250004826746	0	39	0.0	-40.68	295.52	2.70	-37.98
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCC1)N(C)C	REAL250004826746	1	38	-1.0	-50.93	296.34	1.00	-49.93
O=C([N-]S(=O)(=O)C1CCC1)C1=CC2=CC=NC=C2N=C1	REAL250004826747	0	32	-1.0	-48.82	288.23	1.49	-47.33
CC(C)C(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CN=C1	REAL250004826748	0	39	-1.0	-52.61	320.63	3.98	-48.63
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=CO1	REAL250004826749	0	31	-1.0	-54.23	274.25	2.33	-51.90
CC1C(C(=O)[N-]S(=O)(=O)C2CCC2)C1C1=CC=CC=C1	REAL250004826750	0	38	-1.0	-50.99	308.66	5.08	-45.91
CC(C)(CC(=O)[N-]S(=O)(=O)C1CCC1)C(F)(F)F	REAL250004826751	0	33	-1.0	-42.24	282.33	2.54	-39.70
O=C([N-]S(=O)(=O)C1CCC1)C1=NN(CC(F)F)C=C1	REAL250004826752	0	31	-1.0	-59.28	290.16	1.70	-57.58
O=C([N-]S(=O)(=O)C1CCC1)C1=COC(C2CCC2)=N1	REAL250004826753	0	34	-1.0	-55.34	297.50	0.11	-55.23
O=C(CC1CCCOC1)[N-]S(=O)(=O)C1CCC1	REAL250004826754	0	35	-1.0	-51.84	285.02	1.35	-50.49
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)C1CCC1	REAL250004826755	0	32	-1.0	-51.57	284.78	0.63	-50.94
CN1N=CC2=C1CC(C(=O)[N-]S(=O)(=O)C1CCC1)CC2	REAL250004826756	0	38	-1.0	-50.24	316.47	2.83	-47.41
O=C([N-]S(=O)(=O)C1CCC1)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004826757	0	35	-1.0	-50.82	308.64	4.90	-45.92
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=CN1C	REAL250004826758	0	32	-1.0	-60.28	276.18	2.85	-57.43
CC1=NC2=CC(C(=O)[N-]S(=O)(=O)C3CCC3)=CC=C2O1	REAL250004826759	0	33	-1.0	-56.87	295.60	0.55	-56.32
CC1=NC2=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=CC=C2O1	REAL250004826760	0	33	-1.0	-67.11	295.21	0.75	-66.36
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCOCC1	REAL250004826761	0	41	-1.0	-52.20	313.21	2.11	-50.09
CC1COCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826762	0	35	-1.0	-50.94	284.21	1.13	-49.81
O=C([N-]S(=O)(=O)C1CCC1)C1CC2CCCC(C2)C1	REAL250004826763	0	41	-1.0	-52.91	308.46	4.31	-48.60
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=NS1	REAL250004826764	0	27	-1.0	-55.61	258.96	1.04	-54.57
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=CO1	REAL250004826765	0	34	-1.0	-55.00	294.24	2.94	-52.06
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826766	0	33	-1.0	-52.44	289.93	2.51	-49.93
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C(Cl)N=C1	REAL250004826767	0	27	-1.0	-46.56	263.86	1.52	-45.04
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826768	0	36	-1.0	-57.91	303.11	3.27	-54.64
O=C([N-]S(=O)(=O)C1CCC1)C1=COC(C2CC2)=N1	REAL250004826769	0	31	-1.0	-55.58	282.73	-0.38	-55.96
CSC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC1	REAL250004826770	0	32	-1.0	-50.19	283.58	2.83	-47.36
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004826771	0	30	-1.0	-49.05	280.16	1.47	-47.58
O=C([N-]S(=O)(=O)C1CCC1)C1CC(=O)C2=CC=CC=C21	REAL250004826772	0	34	-1.0	-50.60	299.18	3.59	-47.01
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004826773	0	34	-1.0	-61.02	300.03	2.74	-58.28
O=C([N-]S(=O)(=O)C1CCC1)C1CCC(=O)C2=CC=CN21	REAL250004826774	0	35	-1.0	-46.54	299.00	3.28	-43.26
O=C(CCOCC(F)F)[N-]S(=O)(=O)C1CCC1	REAL250004826775	0	31	-1.0	-50.31	282.73	0.85	-49.46
O=C([N-]S(=O)(=O)C1CCC1)C(F)CC1CCCCC1	REAL250004826776	0	40	-1.0	-49.32	322.48	4.48	-44.84
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826777	0	36	-1.0	-47.38	301.22	2.78	-44.60
COC1CCCC(CC(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004826778	0	41	-1.0	-49.07	326.49	2.72	-46.35
O=C([N-]S(=O)(=O)C1CCC1)C1CC2=CC=C(F)C=C21	REAL250004826779	0	32	-1.0	-50.89	286.01	4.11	-46.78
O=C(CC1OCCCO1)[N-]S(=O)(=O)C1CCC1	REAL250004826780	0	33	-1.0	-52.22	279.72	0.82	-51.40
CC(C)CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826781	0	40	-1.0	-54.68	325.53	5.43	-49.25
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=N1	REAL250004826782	0	30	-1.0	-51.52	268.79	1.72	-49.80
CCOC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826783	0	37	-1.0	-60.03	320.50	2.23	-57.80
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C(F)F	REAL250004826784	0	30	-1.0	-47.02	264.24	1.89	-45.13
CC(C)(C)N1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=N1	REAL250004826785	0	36	-1.0	-55.25	311.57	1.03	-54.22
CC1CCC(OCC(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004826786	0	41	-1.0	-55.00	329.42	4.07	-50.93
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1C#N	REAL250004826787	0	29	-1.0	-52.40	274.53	0.67	-51.73
COC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250004826788	0	35	-1.0	-51.59	283.92	1.29	-50.30
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826789	0	33	-1.0	-59.13	293.09	3.71	-55.42
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826790	0	34	-1.0	-64.17	296.82	2.01	-62.16
CN1C=C(C(=O)CCC(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004826791	0	36	-1.0	-53.06	320.83	1.97	-51.09
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826792	0	37	-1.0	-53.24	298.93	2.83	-50.41
NC(=O)C1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004826793	0	35	-1.0	-53.67	308.94	0.25	-53.42
CC(C)(C)OC(=O)CCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826794	0	39	-1.0	-48.15	324.56	3.31	-44.84
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004826795	0	30	-1.0	-50.29	274.89	-2.40	-52.69
O=C([N-]S(=O)(=O)C1CCC1)C1=C(Cl)OC=C1	REAL250004826796	0	25	-1.0	-52.83	249.44	1.35	-51.48
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(Cl)=C1	REAL250004826797	0	31	-1.0	-54.84	285.96	4.02	-50.82
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCC2)N=C1	REAL250004826798	0	34	-1.0	-56.47	297.24	1.12	-55.35
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826799	0	40	0.0	-69.10	330.38	4.80	-64.30
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2OC(=O)NC2=C1	REAL250004826800	0	31	-1.0	-48.63	283.78	0.39	-48.24
CCOC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250004826801	0	38	-1.0	-52.27	305.76	2.25	-50.02
NC(=O)CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=CO1	REAL250004826802	0	32	-1.0	-60.51	290.53	-1.61	-62.12
CC[C@H](C)[C@H](NC(C)=O)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826803	0	40	-1.0	-48.07	325.24	1.56	-46.51
O=C([N-]S(=O)(=O)C1CCC1)C1=C2CCCC2=CO1	REAL250004826804	0	32	-1.0	-57.85	279.84	2.70	-55.15
O=C([N-]S(=O)(=O)C1CCC1)C1=C2CCOCC2=CO1	REAL250004826805	0	33	-1.0	-56.57	286.37	0.81	-55.76
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826806	0	35	-1.0	-51.56	285.94	1.25	-50.31
CC1=CN=C(COCC(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004826807	0	34	-1.0	-58.75	306.09	-0.71	-59.46
COCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)S1	REAL250004826808	0	31	-1.0	-52.51	293.78	-0.31	-52.82
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826809	0	32	-1.0	-51.85	278.49	0.85	-51.00
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=C(C(C)C)O1	REAL250004826810	0	36	-1.0	-55.49	313.14	0.22	-55.27
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826811	0	42	-1.0	-49.72	333.91	4.51	-45.21
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826812	0	40	-1.0	-51.81	325.51	2.43	-49.38
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CS1	REAL250004826813	0	28	-1.0	-54.93	265.04	2.56	-52.37
CC(C)OC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826814	0	37	-1.0	-60.21	319.03	2.54	-57.67
O=C([N-]S(=O)(=O)C1CCC1)C1CCCC2CCCCC21	REAL250004826815	0	44	-1.0	-51.82	327.20	5.05	-46.77
CC1=COC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1C	REAL250004826816	0	31	-1.0	-55.13	273.68	2.11	-53.02
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004826817	0	35	-1.0	-53.42	302.31	4.83	-48.59
O=C([N-]S(=O)(=O)C1CCC1)C(C1CCC1)C1CCC1	REAL250004826818	0	41	-1.0	-52.43	323.55	5.32	-47.11
O=C([N-]S(=O)(=O)C1CCC1)C1=C(Cl)C=CS1	REAL250004826819	0	25	-1.0	-52.95	256.92	2.29	-50.66
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C(C(C)C)O1	REAL250004826820	0	37	-1.0	-53.87	316.93	3.78	-50.09
O=C(CC1=COC2=CC=CC=C12)[N-]S(=O)(=O)C1CCC1	REAL250004826821	0	34	-1.0	-54.79	302.32	3.82	-50.97
CN1N=CC=C1COCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826822	0	35	-1.0	-56.23	309.51	1.45	-54.78
COCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC1	REAL250004826823	0	35	-1.0	-54.87	290.91	1.91	-52.96
CC1=NC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826824	0	30	-1.0	-46.62	280.14	2.11	-44.51
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=CO1	REAL250004826825	0	33	-1.0	-54.58	294.24	-0.43	-55.01
O=C([N-]S(=O)(=O)C1CCC1)C1=COC(CC2CC2)=N1	REAL250004826826	0	34	-1.0	-54.72	304.09	0.37	-54.35
O=C([N-]S(=O)(=O)C1CCC1)C1=CN2C=[NH+]C=C2C=C1	REAL250004826827	0	32	0.0	-59.53	282.46	4.77	-54.76
O=C([N-]S(=O)(=O)C1CCC1)C1=CN2C=NC=C2C=C1	REAL250004826827	1	31	-1.0	-49.89	279.04	4.28	-45.61
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826828	0	31	-1.0	-56.32	278.32	2.21	-54.11
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=NC2=CC=NC=C21	REAL250004826829	0	32	-1.0	-52.39	283.20	1.39	-51.00
COC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCOCC1	REAL250004826830	0	36	-1.0	-47.56	286.64	-0.59	-48.15
COCC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)SC=N1	REAL250004826831	0	31	-1.0	-53.89	288.84	-0.45	-54.34
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2C=CCCC2=C1	REAL250004826832	0	36	-1.0	-56.65	307.14	5.27	-51.38
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCC2)OC=C1	REAL250004826833	0	34	-1.0	-56.26	293.24	2.76	-53.50
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826834	0	34	-1.0	-48.81	294.39	2.74	-46.07
COCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826835	0	35	-1.0	-58.29	308.22	0.19	-58.10
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1Cl	REAL250004826836	0	28	-1.0	-54.60	271.88	0.89	-53.71
O=C([N-]S(=O)(=O)C1CCC1)C1=CC2=CC=NC=C2S1	REAL250004826837	0	30	-1.0	-51.15	284.99	2.46	-48.69
CC1(C=CC(=O)[N-]S(=O)(=O)C2CCC2)CCOCC1	REAL250004826838	0	39	-1.0	-53.37	311.82	2.15	-51.22
O=C([N-]S(=O)(=O)C1CCC1)C1=CN=C2CCCCN12	REAL250004826839	0	35	-1.0	-56.50	293.97	3.21	-53.29
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=NC=C1C(N)=O	REAL250004826840	0	34	-1.0	-55.84	298.84	-1.57	-57.41
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC=CCC1	REAL250004826841	0	35	-1.0	-50.88	284.79	3.27	-47.61
CC1CC2=CC=CC(C(=O)[N-]S(=O)(=O)C3CCC3)=C2O1	REAL250004826842	0	36	-1.0	-64.86	308.14	4.35	-60.51
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(C(C)C)=N1	REAL250004826843	0	39	-1.0	-52.20	323.34	3.79	-48.41
O=C([N-]S(=O)(=O)C1CCC1)C1=CN(CC2CC2)N=N1	REAL250004826844	0	34	-1.0	-54.61	304.30	1.50	-53.11
O=C([N-]S(=O)(=O)C1CCC1)C1=CC2=CC=CN=C2S1	REAL250004826845	0	30	-1.0	-55.18	285.00	2.33	-52.85
O=C([N-]S(=O)(=O)C1CCC1)C1=CC2=CC=NC=C2C=C1	REAL250004826846	0	33	-1.0	-54.39	293.02	3.37	-51.02
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C2=C1CCC2	REAL250004826847	0	38	-1.0	-58.26	314.14	5.32	-52.94
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=CS1	REAL250004826848	0	28	-1.0	-53.42	261.33	2.50	-50.92
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=NN1C(C)C	REAL250004826849	0	37	-1.0	-62.78	317.41	2.57	-60.21
CN1N=CC(CCC(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004826850	0	33	-1.0	-51.40	292.66	0.43	-50.97
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826851	0	33	-1.0	-44.18	284.96	3.37	-40.81
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1CCC1	REAL250004826852	0	35	-1.0	-50.56	286.00	3.76	-46.80
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826853	0	34	-1.0	-54.73	301.23	4.17	-50.56
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826854	0	36	-1.0	-49.96	311.89	3.14	-46.82
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)C1CCC1	REAL250004826855	0	32	-1.0	-47.86	285.23	2.29	-45.57
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)OC(C(C)C)=N1	REAL250004826856	0	36	-1.0	-52.19	311.42	0.16	-52.03
CC(C)CC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826857	0	45	-1.0	-50.40	346.04	5.63	-44.77
O=C(CCCC(=O)C1CC1)[N-]S(=O)(=O)C1CCC1	REAL250004826858	0	36	-1.0	-58.75	311.70	3.54	-55.21
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCC1	REAL250004826859	0	37	-1.0	-52.86	293.56	3.37	-49.49
O=C([N-]S(=O)(=O)C1CCC1)C1CC12CCSCC2	REAL250004826860	0	36	-1.0	-49.45	300.56	3.99	-45.46
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCC2)SC=N1	REAL250004826861	0	33	-1.0	-51.90	296.48	1.85	-50.05
CC1=NC2=CC=NN2C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826862	0	33	-1.0	-48.59	290.49	3.08	-45.51
O=C(CSC(F)F)[N-]S(=O)(=O)C1CCC1	REAL250004826863	0	25	-1.0	-48.84	250.40	1.33	-47.51
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)C2CCC2)N=N1	REAL250004826864	0	32	-1.0	-53.54	295.32	-0.03	-53.57
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826865	0	37	-1.0	-52.45	306.61	4.00	-48.45
O=C(CCC1CCC(=O)N1)[N-]S(=O)(=O)C1CCC1	REAL250004826866	0	35	-1.0	-54.12	298.11	-0.05	-54.17
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCC2)CC1C	REAL250004826867	0	40	-1.0	-52.17	307.57	3.89	-48.28
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826868	0	33	-1.0	-48.91	283.42	1.15	-47.76
COC1COCCC1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826869	0	39	-1.0	-50.18	316.92	0.39	-49.79
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826870	0	40	-1.0	-53.23	321.04	4.42	-48.81
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1Cl	REAL250004826871	0	28	-1.0	-50.96	269.89	0.92	-50.04
CC(C)(CCC(=O)[N-]S(=O)(=O)C1CCC1)[N+](=O)[O-]	REAL250004826872	0	35	-1.0	-52.40	297.22	2.51	-49.89
CC(C)(C)C(=O)CCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826873	0	41	-1.0	-58.30	337.75	3.79	-54.51
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CS1	REAL250004826874	0	26	-1.0	-50.23	263.82	2.29	-47.94
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC2=C1CCCC2	REAL250004826875	0	38	-1.0	-57.02	308.95	5.31	-51.71
COC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826876	0	38	-1.0	-54.03	320.11	3.92	-50.11
O=C([N-]S(=O)(=O)C1CCC1)C1=COC2=C1C(=O)CCC2	REAL250004826877	0	34	-1.0	-72.15	296.67	3.80	-68.35
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826878	0	37	-1.0	-52.84	293.67	3.51	-49.33
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C1CCC1	REAL250004826879	0	33	-1.0	-53.37	284.06	1.18	-52.19
O=C([N-]S(=O)(=O)C1CCC1)C1=NN2CCCC2=C1	REAL250004826880	0	32	-1.0	-64.11	279.72	1.40	-62.71
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826881	0	37	-1.0	-52.66	291.00	3.73	-48.93
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C(C#N)N1	REAL250004826882	0	30	-1.0	-50.15	277.51	1.49	-48.66
O=C([N-]S(=O)(=O)C1CCC1)C1=C2CCCN2N=C1	REAL250004826883	0	32	-1.0	-57.33	280.21	1.39	-55.94
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826884	0	33	-1.0	-57.64	277.65	2.28	-55.36
CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)C1CCC1)C(C)(C)C	REAL250004826885	0	40	-1.0	-47.50	318.98	1.50	-46.00
O=C([N-]S(=O)(=O)C1CCC1)C1(C(F)(F)F)CCC1	REAL250004826886	0	31	-1.0	-47.96	275.61	2.86	-45.10
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004826887	0	34	-1.0	-55.31	298.62	1.96	-53.35
CCN1N=C(C)C(CC(=O)[N-]S(=O)(=O)C2CCC2)=C1C	REAL250004826888	0	40	-1.0	-54.89	337.08	3.08	-51.81
CC1=C(CC(=O)[N-]S(=O)(=O)C2CCC2)C=NN1C	REAL250004826889	0	34	-1.0	-53.93	295.73	1.70	-52.23
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826890	0	31	-1.0	-49.42	284.71	1.99	-47.43
CC1=CC(C=CC(=O)[N-]S(=O)(=O)C2CCC2)=CC=C1F	REAL250004826891	0	35	-1.0	-50.74	311.02	4.68	-46.06
COC1CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004826892	0	38	-1.0	-52.74	306.94	2.17	-50.57
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004826893	0	30	-1.0	-53.11	272.59	-0.25	-53.36
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826894	0	33	-1.0	-57.53	289.85	-2.54	-60.07
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(C2CC2)=NO1	REAL250004826895	0	34	-1.0	-51.32	304.65	3.24	-48.08
O=C([N-]S(=O)(=O)C1CCC1)C1=NC2=NC=CN=C2C=C1	REAL250004826896	0	31	-1.0	-60.35	283.98	0.28	-60.07
CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004826897	0	36	-1.0	-64.54	310.65	3.01	-61.53
CC(C(=O)[N-]S(=O)(=O)C1CCC1)C(C)(F)F	REAL250004826898	0	30	-1.0	-55.91	262.29	1.91	-54.00
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826899	0	30	-1.0	-46.69	267.79	0.49	-46.20
CC1=NC(C(C)C)=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826900	0	39	-1.0	-51.56	323.41	3.51	-48.05
CC1=NC(C2CC2)=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826901	0	37	-1.0	-51.56	313.05	3.72	-47.84
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)C3CCC3)=CC=C21	REAL250004826902	0	34	-1.0	-63.95	300.33	4.21	-59.74
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004826903	0	33	-1.0	-53.52	291.18	0.31	-53.21
O=C(CCN1C=NC=CC1=O)[N-]S(=O)(=O)C1CCC1	REAL250004826904	0	33	-1.0	-54.69	294.60	2.26	-52.43
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CS1	REAL250004826905	0	30	-1.0	-61.02	286.92	2.38	-58.64
O=C([N-]S(=O)(=O)C1CCC1)C(F)=C1CCCC1	REAL250004826906	0	32	-1.0	-51.26	275.85	3.12	-48.14
O=C([N-]S(=O)(=O)C1CCC1)C1CC2CCC1CC2	REAL250004826907	0	38	-1.0	-52.36	292.70	3.83	-48.53
CC1=CC2=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=NN2C=C1	REAL250004826908	0	34	-1.0	-62.16	300.19	3.20	-58.96
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=CN1C(C)C	REAL250004826909	0	38	-1.0	-59.67	317.32	4.26	-55.41
O=C([N-]S(=O)(=O)C1CCC1)C(F)=CC1CCCCC1	REAL250004826910	0	38	-1.0	-49.29	316.36	4.42	-44.87
CC1=CSC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004826911	0	28	-1.0	-53.67	264.84	2.48	-51.19
O=C(CC1=CNC2=CN=CC=C12)[N-]S(=O)(=O)C1CCC1	REAL250004826912	0	34	-1.0	-54.96	301.04	1.76	-53.20
O=C([N-]S(=O)(=O)C1CCC1)C1=NC=CC=C1Cl	REAL250004826913	0	27	-1.0	-57.12	260.42	1.46	-55.66
O=C([N-]S(=O)(=O)C1CCC1)C1=C(C2CC2)OC=N1	REAL250004826914	0	31	-1.0	-57.52	279.06	-0.34	-57.86
O=C([N-]S(=O)(=O)C1CCC1)C1=C(F)C=CS1	REAL250004826915	0	25	-1.0	-57.87	248.31	1.87	-56.00
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826916	0	37	-1.0	-51.07	301.48	1.41	-49.66
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CC1(C)CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004826980	0	38	-1.0	-54.35	303.74	4.04	-50.31
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CC(C)CCCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826985	0	39	-1.0	-49.64	317.75	4.11	-45.53
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCCO1	REAL250004826986	0	35	-1.0	-50.97	281.84	1.41	-49.56
COCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250004826987	0	38	-1.0	-54.80	308.29	2.43	-52.37
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CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004826992	0	40	-1.0	-53.05	314.36	3.98	-49.07
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CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004826995	0	31	-1.0	-61.67	274.33	1.19	-60.48
CC(CC(=O)[N-]S(=O)(=O)C1CCC1)C1=CN(C)N=C1	REAL250004826996	0	37	-1.0	-51.26	314.74	2.54	-48.72
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CC1=CC=CC2=C1OC(C(=O)[N-]S(=O)(=O)C1CCC1)C2	REAL250004826999	0	36	-1.0	-56.75	309.99	4.26	-52.49
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CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827001	0	42	-1.0	-51.42	330.57	4.51	-46.91
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827002	0	39	-1.0	-50.45	307.79	4.32	-46.13
CC(=O)C1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)S1	REAL250004827003	0	29	-1.0	-48.00	283.94	0.59	-47.41
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC(=O)CC1	REAL250004827004	0	36	-1.0	-47.10	292.16	2.43	-44.67
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CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)N(C)N=C1	REAL250004827006	0	31	-1.0	-50.17	269.34	1.70	-48.47
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827007	0	37	-1.0	-48.69	298.98	1.50	-47.19
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CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004827010	0	33	-1.0	-58.61	290.14	2.40	-56.21
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=C1C	REAL250004827011	0	33	-1.0	-59.30	287.20	2.16	-57.14
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C[C@]1(C(=O)[N-]S(=O)(=O)C2CCC2)C[C@@H]1C1=CC=CC=C1	REAL250004827013	0	38	-1.0	-54.36	316.45	5.31	-49.05
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CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827017	0	34	-1.0	-57.17	300.89	1.55	-55.62
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCC2)C2=C1CCCC2	REAL250004827018	0	38	-1.0	-64.98	315.80	2.88	-62.10
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COC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=NN1C	REAL250004827020	0	32	-1.0	-56.06	288.85	-0.11	-56.17
COC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004827021	0	37	-1.0	-57.47	311.71	3.03	-54.44
CCCN1CC(C(=O)[N-]S(=O)(=O)C2CCC2)CC1=O	REAL250004827022	0	38	-1.0	-47.53	320.28	2.10	-45.43
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COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004827024	0	33	-1.0	-47.49	302.73	1.71	-45.78
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CN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(C2CCC2)=N1	REAL250004827026	0	38	-1.0	-57.04	322.04	3.20	-53.84
O=C(CC1=CC=CC(C2CC2)=C1)[N-]S(=O)(=O)C1CCC1	REAL250004827027	0	38	-1.0	-52.07	323.41	5.57	-46.50
CCCC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=CN1	REAL250004827028	0	35	-1.0	-59.76	299.53	2.73	-57.03
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827029	0	37	-1.0	-53.86	300.82	2.38	-51.48
COCCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=N1	REAL250004827030	0	34	-1.0	-52.84	306.63	-1.00	-53.84
O=C([N-]S(=O)(=O)C1CCC1)C1SCCCS1	REAL250004827031	0	30	-1.0	-54.06	276.38	2.85	-51.21
CC(C(=O)[N-]S(=O)(=O)C1CCC1)C(=O)OC(C)(C)C	REAL250004827032	0	39	-1.0	-56.31	321.45	3.90	-52.41
O=C([N-]S(=O)(=O)C1CCC1)C1CCC2CC2C1	REAL250004827033	0	35	-1.0	-51.55	283.70	3.67	-47.88
CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=C1	REAL250004827034	0	39	-1.0	-56.41	324.36	3.27	-53.14
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827035	0	31	-1.0	-51.47	273.19	3.54	-47.93
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2NC=NC2=C1	REAL250004827036	0	31	-1.0	-63.22	277.66	2.52	-60.70
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC1(F)F	REAL250004827037	0	28	-1.0	-50.90	255.51	2.12	-48.78
O=C([N-]S(=O)(=O)C1CCC1)C1(OC2=CC=CC=C2)CC1	REAL250004827038	0	36	-1.0	-55.73	311.43	4.42	-51.31
COC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827039	0	33	-1.0	-59.96	303.02	1.65	-58.31
CC1=C(Cl)C(C(=O)[N-]S(=O)(=O)C2CCC2)=NN1C	REAL250004827040	0	31	-1.0	-61.05	289.96	1.50	-59.55
CN1CC(C(=O)[N-]S(=O)(=O)C2CCC2)CCC1=O	REAL250004827041	0	35	-1.0	-47.38	292.97	0.99	-46.39
CCN1CC(C(=O)[N-]S(=O)(=O)C2CCC2)CCC1=O	REAL250004827042	0	38	-1.0	-47.17	314.34	1.99	-45.18
CC(CC(=O)[N-]S(=O)(=O)C1CCC1)N1C=CC=N1	REAL250004827043	0	34	-1.0	-49.36	291.34	1.87	-47.49
CC1=C2OC=C(C(=O)[N-]S(=O)(=O)C3CCC3)C2=CC=C1	REAL250004827044	0	34	-1.0	-58.66	301.55	3.78	-54.88
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827045	0	37	-1.0	-50.01	286.23	3.35	-46.66
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=N1	REAL250004827046	0	34	-1.0	-53.81	307.26	1.26	-52.55
O=C([N-]S(=O)(=O)C1CCC1)C1=NC2=CN=CC=C2C=C1	REAL250004827047	0	32	-1.0	-55.60	289.01	1.37	-54.23
O=C([N-]S(=O)(=O)C1CCC1)C1CCCC(F)C1	REAL250004827048	0	34	-1.0	-51.57	282.93	3.11	-48.46
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC1(F)Cl	REAL250004827049	0	28	-1.0	-50.07	264.95	2.46	-47.61
C=CCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCOCC1	REAL250004827050	0	39	-1.0	-48.85	308.44	2.75	-46.10
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827051	0	31	-1.0	-51.72	282.18	-0.13	-51.85
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004827052	0	38	-1.0	-51.84	306.00	4.09	-47.75
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(CCC2)C1	REAL250004827053	0	35	-1.0	-51.87	289.99	3.62	-48.25
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827054	0	31	-1.0	-58.62	277.60	0.31	-58.31
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004827055	0	31	-1.0	-61.80	277.19	1.41	-60.39
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1CCC1	REAL250004827056	0	35	-1.0	-52.85	293.09	3.76	-49.09
O=C([N-]S(=O)(=O)C1CCC1)C1=CN2CCCCC2=C1	REAL250004827057	0	36	-1.0	-62.79	302.98	4.06	-58.73
COCC1(CC(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004827058	0	35	-1.0	-50.68	298.09	1.55	-49.13
CN1N=C(C2CC2)N=C1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827059	0	37	-1.0	-55.35	322.77	2.92	-52.43
O=C([N-]S(=O)(=O)C1CCC1)C1CCC2=NC=NC=C2C1	REAL250004827060	0	36	-1.0	-48.47	304.36	3.11	-45.36
CC1(CC(=O)[N-]S(=O)(=O)C2CCC2)CC1(F)Cl	REAL250004827061	0	31	-1.0	-44.51	285.46	3.03	-41.48
O=C(CC1=C2C=CC=CN2N=C1)[N-]S(=O)(=O)C1CCC1	REAL250004827062	0	34	-1.0	-57.71	302.14	3.26	-54.45
CC1CCN2N=CC(C(=O)[N-]S(=O)(=O)C3CCC3)=C2C1	REAL250004827063	0	38	-1.0	-55.84	316.25	2.79	-53.05
O=C([N-]S(=O)(=O)C1CCC1)C1=COC2=CC=C(F)C=C12	REAL250004827064	0	31	-1.0	-58.26	286.54	3.18	-55.08
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827065	0	37	-1.0	-51.05	308.76	3.29	-47.76
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004827066	0	35	-1.0	-51.19	306.82	2.25	-48.94
O=C([N-]S(=O)(=O)C1CCC1)C1CCCCC1C1CC1	REAL250004827067	0	41	-1.0	-51.80	316.55	4.78	-47.02
O=C([N-]S(=O)(=O)C1CCC1)C1=NN2CCOCC2=C1	REAL250004827068	0	33	-1.0	-60.67	288.59	-0.23	-60.90
CC(C)=CCCC(C)CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827069	0	43	-1.0	-49.31	344.04	5.24	-44.07
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004827070	0	31	-1.0	-60.05	276.44	1.23	-58.82
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC2=CC=NC=C21	REAL250004827071	0	33	-1.0	-59.28	288.54	3.28	-56.00
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=N1	REAL250004827072	0	31	-1.0	-54.49	285.75	0.49	-54.00
O=C([N-]S(=O)(=O)C1CCC1)C1=CN(C2CCC2)N=N1	REAL250004827073	0	34	-1.0	-54.47	296.87	1.06	-53.41
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827074	0	40	-1.0	-52.55	324.31	4.43	-48.12
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC2=CC=CC=C21	REAL250004827075	0	38	-1.0	-53.86	314.04	5.24	-48.62
COC(=O)C12CC(C(=O)[N-]S(=O)(=O)C3CCC3)(C1)C2	REAL250004827076	0	35	-1.0	-51.06	307.76	3.04	-48.02
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827077	0	37	-1.0	-55.05	314.74	2.52	-52.53
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C(C(F)F)N=C1	REAL250004827078	0	30	-1.0	-49.77	280.14	2.00	-47.77
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827079	0	40	-1.0	-56.91	328.17	5.20	-51.71
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC(C2CC2)=C1	REAL250004827080	0	35	-1.0	-56.57	301.22	4.97	-51.60
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2OCCOC2=N1	REAL250004827081	0	33	-1.0	-58.20	292.36	-1.12	-59.32
O=C(CCCC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1CCC1	REAL250004827082	0	37	-1.0	-50.39	323.50	5.13	-45.26
CC1=NN(CC(=O)[N-]S(=O)(=O)C2CCC2)C(=O)N1C	REAL250004827083	0	34	-1.0	-64.97	304.02	1.78	-63.19
O=C(CC1OCC2=CC=CC=C21)[N-]S(=O)(=O)C1CCC1	REAL250004827084	0	36	-1.0	-56.60	308.55	3.43	-53.17
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004827085	0	29	-1.0	-51.75	267.43	1.25	-50.50
O=C(CCC1CCCCCC1)[N-]S(=O)(=O)C1CCC1	REAL250004827086	0	43	-1.0	-49.99	327.55	4.86	-45.13
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004827087	0	34	-1.0	-56.90	296.85	0.69	-56.21
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827088	0	34	-1.0	-51.90	293.69	2.86	-49.04
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827089	0	34	-1.0	-55.80	295.80	3.96	-51.84
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827090	0	34	-1.0	-53.20	294.14	2.91	-50.29
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827091	0	32	-1.0	-54.21	281.49	3.07	-51.14
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004827092	0	37	-1.0	-51.51	297.31	3.64	-47.87
O=C([N-]S(=O)(=O)C1CCC1)C1=CC2=CN=CC=C2C=C1	REAL250004827093	0	33	-1.0	-53.64	293.00	3.37	-50.27
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=CN1	REAL250004827094	0	35	-1.0	-60.11	298.09	2.52	-57.59
O=C(C=CC1CCCCCC1)[N-]S(=O)(=O)C1CCC1	REAL250004827095	0	41	-1.0	-52.17	323.23	4.81	-47.36
O=C([N-]S(=O)(=O)C1CCC1)C1CCC2=CC=CC=C2C1	REAL250004827096	0	38	-1.0	-51.74	314.55	5.12	-46.62
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[C@H]1C1CCC1	REAL250004827097	0	35	-1.0	-53.17	294.36	4.01	-49.16
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004827098	0	36	-1.0	-52.25	287.72	3.74	-48.51
CC(CC(=O)[N-]S(=O)(=O)C1CCC1)N1C=CN=C1	REAL250004827099	0	34	-1.0	-45.48	291.97	3.38	-42.10
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004827100	0	34	-1.0	-60.28	297.97	2.09	-58.19
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827101	0	31	-1.0	-60.30	282.73	1.91	-58.39
O=C(CC1=CN2CCCCC2=N1)[N-]S(=O)(=O)C1CCC1	REAL250004827102	0	38	-1.0	-63.95	317.41	3.76	-60.19
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004827103	0	31	-1.0	-55.10	291.35	2.15	-52.95
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827104	0	37	-1.0	-59.81	310.30	0.25	-59.56
O=C([N-]S(=O)(=O)C1CCC1)C1CC1C1CCCC1	REAL250004827105	0	38	-1.0	-54.02	305.07	4.35	-49.67
COC(CC(=O)[N-]S(=O)(=O)C1CCC1)C(F)(F)F	REAL250004827106	0	31	-1.0	-45.81	282.19	1.33	-44.48
CSCC1(CC(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004827107	0	35	-1.0	-50.01	307.45	3.61	-46.40
O=C([N-]S(=O)(=O)C1CCC1)C12CC3CC(C(=O)N1)C2C3	REAL250004827108	0	37	-1.0	-51.52	300.65	0.41	-51.11
NC(=O)C1=NN(CC(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004827109	0	31	-1.0	-62.75	287.24	-1.69	-64.44
CC(C)(C)N1N=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004827110	0	35	-1.0	-55.83	307.44	0.51	-55.32
O=C([N-]S(=O)(=O)C1CCC1)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004827111	0	44	-1.0	-51.20	344.11	5.63	-45.57
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=C1C#N	REAL250004827112	0	33	-1.0	-48.77	301.65	2.59	-46.18
CC1=CC2=C(C(=O)[N-]S(=O)(=O)C3CCC3)N=CN2C=C1	REAL250004827113	0	34	-1.0	-70.42	299.99	4.64	-65.78
N#CC1(CC(=O)[N-]S(=O)(=O)C2CCC2)CCCCC1	REAL250004827114	0	38	-1.0	-55.69	307.09	3.37	-52.32
CC(C)(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827115	0	33	-1.0	-45.14	282.27	2.59	-42.55
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827116	0	35	-1.0	-52.11	299.26	3.13	-48.98
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827117	0	36	-1.0	-53.21	294.44	1.51	-51.70
CC(=CC(=O)[N-]S(=O)(=O)C1CCC1)C(C)(C)C	REAL250004827118	0	37	-1.0	-52.43	297.76	3.40	-49.03
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2CCC2)N=N1	REAL250004827119	0	31	-1.0	-58.77	285.05	0.54	-58.23
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827120	0	38	-1.0	-60.86	317.61	1.95	-58.91
CCCCCC1=NNC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827121	0	40	-1.0	-48.71	341.03	2.85	-45.86
CC1=CC([N+](=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004827122	0	32	-1.0	-53.91	298.01	2.28	-51.63
O=C(CN1C=C(C2CC2)C=N1)[N-]S(=O)(=O)C1CCC1	REAL250004827123	0	35	-1.0	-55.87	305.74	3.06	-52.81
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC2=C1COCC2	REAL250004827124	0	36	-1.0	-56.51	300.18	2.97	-53.54
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(CC2(F)F)C1	REAL250004827125	0	32	-1.0	-46.53	286.64	3.31	-43.22
CC(=CC(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CO1	REAL250004827126	0	32	-1.0	-51.57	283.90	2.81	-48.76
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=NN1C(F)F	REAL250004827127	0	28	-1.0	-52.93	262.17	1.45	-51.48
O=C([N-]S(=O)(=O)C1CCC1)C1=C(C2=NOC=C2)OC=N1	REAL250004827128	0	30	-1.0	-67.42	279.69	-1.17	-68.59
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827129	0	37	-1.0	-56.37	309.05	4.54	-51.83
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004827130	0	37	-1.0	-49.92	313.29	2.47	-47.45
O=C([N-]S(=O)(=O)C1CCC1)C1CCCC2CC21	REAL250004827131	0	35	-1.0	-51.79	283.38	3.61	-48.18
O=C(CCCC1=CC=CN=C1)[N-]S(=O)(=O)C1CCC1	REAL250004827132	0	36	-1.0	-52.55	311.93	3.28	-49.27
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C(CF)C=C1	REAL250004827133	0	31	-1.0	-55.19	280.01	3.70	-51.49
COC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCOC1	REAL250004827134	0	36	-1.0	-52.00	301.25	0.65	-51.35
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2COCCC2=C1	REAL250004827135	0	36	-1.0	-56.42	305.77	2.98	-53.44
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)C1CCC1	REAL250004827136	0	31	-1.0	-50.88	279.34	2.97	-47.91
COCCCOCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827137	0	38	-1.0	-48.53	324.88	0.40	-48.13
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827138	0	34	-1.0	-52.94	302.11	0.80	-52.14
CC1=C(CC(=O)[N-]S(=O)(=O)C2CCC2)OC=C1	REAL250004827139	0	31	-1.0	-52.95	275.50	2.25	-50.70
O=C([N-]S(=O)(=O)C1CCC1)C1=CN=C2CCCN12	REAL250004827140	0	32	-1.0	-58.76	279.82	2.29	-56.47
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827141	0	36	-1.0	-49.33	300.91	3.30	-46.03
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(N)=N1	REAL250004827142	0	31	-1.0	-46.88	273.76	-0.07	-46.95
O=C([N-]S(=O)(=O)C1CCC1)C1=C2CCCCN2C=C1	REAL250004827143	0	36	-1.0	-62.46	300.11	4.01	-58.45
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C(C2CC2)C=C1	REAL250004827144	0	35	-1.0	-54.84	301.01	5.00	-49.84
COC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCC1	REAL250004827145	0	38	-1.0	-53.52	310.61	3.18	-50.34
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827146	0	38	-1.0	-53.46	319.92	5.36	-48.10
O=C([N-]S(=O)(=O)C1CCC1)C1CC2=CC=CC=C2CO1	REAL250004827147	0	36	-1.0	-55.29	306.72	3.88	-51.41
COC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCCC1	REAL250004827148	0	41	-1.0	-54.10	327.82	3.72	-50.38
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827149	0	34	-1.0	-49.97	294.56	2.96	-47.01
CC1CC2=CC(C(=O)[N-]S(=O)(=O)C3CCC3)=CC=C2O1	REAL250004827150	0	36	-1.0	-54.36	308.90	3.47	-50.89
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(C1)CCCCC2	REAL250004827151	0	41	-1.0	-52.20	320.79	4.68	-47.52
COCC1=CSC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827152	0	32	-1.0	-55.15	298.50	1.53	-53.62
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827153	0	35	-1.0	-55.98	284.68	2.60	-53.38
CC(CC(=O)[N-]S(=O)(=O)C1CCC1)C1CCCO1	REAL250004827154	0	38	-1.0	-51.11	304.40	2.08	-49.03
O=C([N-]S(=O)(=O)C1CCC1)C1=NOC2=C1COCC2	REAL250004827155	0	32	-1.0	-55.77	281.98	0.36	-55.41
O=C([N-]S(=O)(=O)C1CCC1)C1=CN(C2CC2)N=N1	REAL250004827156	0	31	-1.0	-55.13	281.23	0.61	-54.52
O=C([N-]S(=O)(=O)C1CCC1)C1CCC2C(C1)C2(F)F	REAL250004827157	0	35	-1.0	-53.09	292.79	3.74	-49.35
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004827158	0	31	-1.0	-48.07	277.07	2.65	-45.42
O=C(COCC(F)F)[N-]S(=O)(=O)C1CCC1	REAL250004827159	0	28	-1.0	-58.15	261.77	1.02	-57.13
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004827160	0	38	-1.0	-51.55	305.14	3.88	-47.67
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827161	0	38	-1.0	-50.94	315.77	2.33	-48.61
O=C([N-]S(=O)(=O)C1CCC1)C1=NC=CC=C1F	REAL250004827162	0	27	-1.0	-61.75	252.43	1.05	-60.70
COCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCCC1	REAL250004827163	0	41	-1.0	-54.15	320.39	2.91	-51.24
O=C([N-]S(=O)(=O)C1CCC1)C1=CN=C2CCCCCN12	REAL250004827164	0	38	-1.0	-55.84	306.99	3.63	-52.21
CC1=CC=CC=C1CC(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827165	0	40	-1.0	-51.04	328.22	5.20	-45.84
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)OC(C(F)F)=C1	REAL250004827166	0	31	-1.0	-53.10	286.68	2.53	-50.57
COCC(OC)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827167	0	32	-1.0	-51.35	277.63	-0.09	-51.44
O=C([N-]S(=O)(=O)C1CCC1)C1=CN=C2COCCN12	REAL250004827168	0	33	-1.0	-54.54	285.22	0.81	-53.73
N#CC1(CC(=O)[N-]S(=O)(=O)C2CCC2)CCOCC1	REAL250004827169	0	36	-1.0	-53.09	298.66	1.05	-52.04
O=C([N-]S(=O)(=O)C1CCC1)C1CC2=C(Cl)C=CC=C21	REAL250004827170	0	32	-1.0	-51.15	296.12	4.53	-46.62
CC(CC(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CO1	REAL250004827171	0	34	-1.0	-49.12	293.22	2.92	-46.20
O=C(CC(C1CCC1)C1CCC1)[N-]S(=O)(=O)C1CCC1	REAL250004827172	0	44	-1.0	-50.83	336.33	5.49	-45.34
O=C([N-]S(=O)(=O)C1CCC1)C1C2CCCCCCC21	REAL250004827173	0	41	-1.0	-53.03	310.17	4.46	-48.57
O=C([N-]S(=O)(=O)C1CCC1)C1=CC2=NN=NN2C=C1	REAL250004827174	0	29	-1.0	-47.38	268.80	1.00	-46.38
O=C([N-]S(=O)(=O)C1CCC1)C1CCC(C2CC2)CC1	REAL250004827175	0	41	-1.0	-51.01	327.24	5.08	-45.93
O=C([N-]S(=O)(=O)C1CCC1)C1=C2SC=CC2=NC=N1	REAL250004827176	0	29	-1.0	-53.42	277.54	2.02	-51.40
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827177	0	37	-1.0	-54.05	306.96	2.83	-51.22
O=C([N-]S(=O)(=O)C1CCC1)C1C2CC3=CC=CC=C3C21	REAL250004827178	0	36	-1.0	-53.78	308.89	5.35	-48.43
CCOC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC1	REAL250004827179	0	35	-1.0	-54.49	296.41	2.98	-51.51
CSC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004827180	0	32	-1.0	-53.06	295.66	2.61	-50.45
O=C(C=CC1=CC=CS1)[N-]S(=O)(=O)C1CCC1	REAL250004827181	0	29	-1.0	-53.20	274.59	3.06	-50.14
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827182	0	37	-1.0	-56.60	312.21	4.80	-51.80
O=C([N-]S(=O)(=O)C1CCC1)C1=CN(C2CC2)N=C1	REAL250004827183	0	32	-1.0	-54.08	286.07	2.11	-51.97
CC(CC(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=NC=C1	REAL250004827184	0	36	-1.0	-48.69	304.35	2.94	-45.75
O=C([N-]S(=O)(=O)C1CCC1)C1=C2C=CSC2=CN=C1	REAL250004827185	0	30	-1.0	-53.63	279.90	2.39	-51.24
O=C(CC1=CSC=N1)[N-]S(=O)(=O)C1CCC1	REAL250004827186	0	27	-1.0	-55.09	257.68	0.65	-54.44
CC1=CC=CC=C1COCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827187	0	38	-1.0	-55.97	324.84	4.45	-51.52
CC1=CC=CC(COCC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827188	0	38	-1.0	-54.73	330.08	4.43	-50.30
O=C([N-]S(=O)(=O)C1CCC1)C1=C2SC=CC2=CC=N1	REAL250004827189	0	30	-1.0	-60.53	282.43	2.32	-58.21
O=C(CN1C=CC(C(F)F)=N1)[N-]S(=O)(=O)C1CCC1	REAL250004827190	0	31	-1.0	-58.83	289.23	1.74	-57.09
CC1=CN2C=CN=C2C(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827191	0	34	-1.0	-64.37	299.66	4.33	-60.04
O=C([N-]S(=O)(=O)C1CCC1)C1CCCC2(CC2)C1	REAL250004827192	0	38	-1.0	-52.26	307.98	4.32	-47.94
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827193	0	34	-1.0	-50.74	291.70	2.56	-48.18
CC1=CC=C(COCC(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004827194	0	38	-1.0	-54.62	330.08	4.44	-50.18
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827195	0	31	-1.0	-50.46	275.26	3.01	-47.45
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827195	1	32	0.0	-45.30	278.69	3.52	-41.78
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1C	REAL250004827196	0	35	-1.0	-55.57	296.02	2.89	-52.68
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827197	0	34	-1.0	-69.22	297.62	1.56	-67.66
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827198	0	28	-1.0	-48.51	265.99	1.54	-46.97
CC1=CC(C)=CC(CC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827199	0	37	-1.0	-52.61	317.02	4.80	-47.81
CCOC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC1	REAL250004827200	0	35	-1.0	-52.00	291.77	1.60	-50.40
CCN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827201	0	31	-1.0	-49.03	287.80	2.40	-46.63
NC(=O)C1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004827202	0	33	-1.0	-51.02	306.89	-0.92	-51.94
CCCCC(C(=O)[N-]S(=O)(=O)C1CCC1)C(C)C	REAL250004827203	0	42	-1.0	-50.50	327.01	4.95	-45.55
COC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCC1	REAL250004827204	0	35	-1.0	-54.34	290.82	2.68	-51.66
O=C([N-]S(=O)(=O)C1CCC1)C1CCC2(CC2)CC1	REAL250004827205	0	38	-1.0	-51.44	307.92	4.34	-47.10
O=C([N-]S(=O)(=O)C1CCC1)C1CCC2=CC(F)=CC=C21	REAL250004827206	0	35	-1.0	-48.97	302.87	4.61	-44.36
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004827207	0	28	-1.0	-59.80	271.00	1.04	-58.76
COC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004827208	0	36	-1.0	-53.68	313.54	3.29	-50.39
O=C([N-]S(=O)(=O)C1CCC1)C1=C(Cl)SC=C1	REAL250004827209	0	25	-1.0	-53.26	256.93	2.30	-50.96
CC(=CC(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CS1	REAL250004827210	0	32	-1.0	-50.94	292.90	3.77	-47.17
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2CCC2)N=N1	REAL250004827211	0	33	-1.0	-55.61	292.59	0.74	-54.87
CCOCCOCCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827212	0	41	-1.0	-54.72	346.69	1.52	-53.20
CSC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C(C)O1	REAL250004827213	0	32	-1.0	-52.38	297.19	2.75	-49.63
CC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=N1	REAL250004827214	0	34	-1.0	-55.36	304.74	1.45	-53.91
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827215	0	31	-1.0	-54.15	276.38	1.37	-52.78
O=C([N-]S(=O)(=O)C1CCC1)C1=NC=C2C(F)=CC=CN21	REAL250004827216	0	31	-1.0	-56.65	284.11	3.28	-53.37
COC1=NOC(CCC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827217	0	34	-1.0	-46.98	303.73	-0.15	-47.13
O=C(CC1=CC(C2CC2)=NO1)[N-]S(=O)(=O)C1CCC1	REAL250004827218	0	34	-1.0	-51.99	301.47	3.14	-48.85
O=C([N-]S(=O)(=O)C1CCC1)C1=CN=C2SC=CC2=C1	REAL250004827219	0	30	-1.0	-51.27	283.96	2.35	-48.92
O=C([N-]S(=O)(=O)C1CCC1)C1=CSC=C1Cl	REAL250004827220	0	25	-1.0	-53.85	256.70	2.25	-51.60
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[C@H]1C1CCOCC1	REAL250004827221	0	39	-1.0	-54.04	319.43	2.75	-51.29
CCC(CC(=O)[N-]S(=O)(=O)C1CCC1)C(C)(C)C	REAL250004827222	0	42	-1.0	-49.86	316.04	3.82	-46.04
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827223	0	34	-1.0	-50.59	292.39	4.24	-46.35
COCC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=CS1	REAL250004827224	0	32	-1.0	-55.78	293.80	1.54	-54.24
CN1C=CC2=CC=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=C21	REAL250004827225	0	35	-1.0	-59.25	305.71	4.63	-54.62
CC1CCN2C=C(C(=O)[N-]S(=O)(=O)C3CCC3)N=C2C1	REAL250004827226	0	38	-1.0	-62.44	318.41	3.49	-58.95
O=C(CC1CCC(F)(F)CC1)[N-]S(=O)(=O)C1CCC1	REAL250004827227	0	37	-1.0	-48.10	305.16	3.86	-44.24
CC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827228	0	38	-1.0	-53.71	323.64	5.49	-48.22
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C(C(F)F)O1	REAL250004827229	0	28	-1.0	-52.38	269.06	1.88	-50.50
O=C([N-]S(=O)(=O)C1CCC1)C1=C(C(F)F)N=CO1	REAL250004827230	0	27	-1.0	-55.32	258.71	-1.68	-57.00
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)C2CCC2)S1	REAL250004827231	0	31	-1.0	-52.75	291.41	1.95	-50.80
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=NC2=CC=NN21	REAL250004827232	0	30	-1.0	-54.28	273.23	1.94	-52.34
NC(=O)C1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004827233	0	34	-1.0	-50.12	306.00	-1.47	-51.59
O=C([N-]S(=O)(=O)C1CCC1)C1=CN2CCOCC2=N1	REAL250004827234	0	33	-1.0	-61.49	288.53	0.52	-60.97
CCOC(C(=O)[N-]S(=O)(=O)C1CCC1)C(C)C	REAL250004827235	0	37	-1.0	-53.48	302.45	3.14	-50.34
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C1CCC1)C(C)C	REAL250004827236	0	37	-1.0	-47.27	301.94	0.81	-46.46
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827237	0	34	-1.0	-47.06	280.18	0.13	-46.93
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827238	0	30	-1.0	-49.06	270.00	1.54	-47.52
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004827239	0	32	-1.0	-51.66	286.69	3.08	-48.58
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004827240	0	33	-1.0	-68.37	288.25	-1.40	-69.77
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827241	0	34	-1.0	-47.93	287.07	-0.36	-48.29
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(F)=C1F	REAL250004827242	0	31	-1.0	-58.71	283.15	3.66	-55.05
CC(=O)N[C@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827243	0	40	-1.0	-61.27	325.83	2.07	-59.20
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)C3CCC3)N=C2C=C1	REAL250004827244	0	34	-1.0	-62.57	301.98	3.85	-58.72
O=C([N-]S(=O)(=O)C1CCC1)C1=CC2=NC=CC=C2S1	REAL250004827245	0	30	-1.0	-57.45	285.12	2.35	-55.10
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827246	0	30	-1.0	-49.04	265.75	-0.30	-49.34
O=C([N-]S(=O)(=O)C1CCC1)C1=NC=C2C=CC=CN21	REAL250004827247	0	31	-1.0	-63.19	277.69	3.22	-59.97
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=NN1CC1CCC1	REAL250004827248	0	38	-1.0	-51.39	302.19	4.17	-47.22
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827249	0	33	-1.0	-49.78	289.86	2.12	-47.66
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CCC2)S1	REAL250004827250	0	31	-1.0	-53.99	281.93	3.23	-50.76
O=C([N-]S(=O)(=O)C1CCC1)C12CC1CCCC2	REAL250004827251	0	35	-1.0	-54.43	283.98	3.60	-50.83
CC1(Br)CC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827252	0	28	-1.0	-50.50	262.44	2.49	-48.01
O=C([N-]S(=O)(=O)C1CCC1)C1(C(F)F)CCC1	REAL250004827253	0	31	-1.0	-55.63	270.34	2.79	-52.84
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCCO1	REAL250004827254	0	41	-1.0	-49.37	319.64	2.67	-46.70
CC(=CC1CCC(C)CC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827255	0	44	-1.0	-53.46	341.27	5.54	-47.92
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCC2)C2=CC=CC=C21	REAL250004827256	0	34	-1.0	-64.13	301.76	2.73	-61.40
CC1OC(C)C(C(=O)[N-]S(=O)(=O)C2CCC2)C1C	REAL250004827257	0	38	-1.0	-49.38	302.83	1.66	-47.72
CN1C(=O)CN(CC(=O)[N-]S(=O)(=O)C2CCC2)C1=O	REAL250004827258	0	33	-1.0	-54.31	297.18	0.42	-53.89
O=C([N-]S(=O)(=O)C1CCC1)[C@]12CCC[C@H]1OCC2	REAL250004827259	0	36	-1.0	-52.25	290.52	1.57	-50.68
CSC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CO1	REAL250004827260	0	29	-1.0	-54.37	279.21	2.00	-52.37
O=C([N-]S(=O)(=O)C1CCC1)C1=COC(C(F)F)=C1	REAL250004827261	0	28	-1.0	-53.30	269.35	1.86	-51.44
O=C([N-]S(=O)(=O)C1CCC1)C1CC(C2CC2)C1	REAL250004827262	0	35	-1.0	-51.81	293.75	3.95	-47.86
CSCCCCCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827263	0	40	-1.0	-50.43	344.91	4.84	-45.59
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CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827265	0	35	-1.0	-68.18	293.63	2.30	-65.88
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CC1C(C(=O)[N-]S(=O)(=O)C2CCC2)C1C1CC1	REAL250004827269	0	35	-1.0	-52.88	296.61	4.00	-48.88
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CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC2CCC1C2	REAL250004827271	0	38	-1.0	-54.41	294.74	3.75	-50.66
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1C	REAL250004827272	0	34	-1.0	-51.07	291.47	1.06	-50.01
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CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC(F)(F)CC1	REAL250004827274	0	37	-1.0	-47.07	301.01	3.46	-43.61
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827275	0	34	-1.0	-47.65	285.90	2.23	-45.42
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COC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1C	REAL250004827277	0	38	-1.0	-56.06	317.43	3.55	-52.51
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COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827279	0	31	-1.0	-64.18	275.37	1.39	-62.79
CC1CC(C(=O)[N-]S(=O)(=O)C2CCC2)C(C)O1	REAL250004827280	0	35	-1.0	-48.84	291.19	1.40	-47.44
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CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(C)=N1	REAL250004827283	0	34	-1.0	-55.22	296.08	2.01	-53.21
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CCOC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCOC1	REAL250004827286	0	39	-1.0	-52.69	318.07	1.85	-50.84
CC(C(=O)[N-]S(=O)(=O)C1CCC1)C(C)C(C)(C)C	REAL250004827287	0	42	-1.0	-50.69	309.78	3.61	-47.08
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CCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCNC1=O	REAL250004827289	0	35	-1.0	-51.05	285.30	-0.13	-51.18
COC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(F)=C1	REAL250004827290	0	31	-1.0	-58.49	281.94	0.33	-58.16
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004827291	0	37	-1.0	-49.43	313.69	2.84	-46.59
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CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827293	0	30	-1.0	-58.09	273.02	1.69	-56.40
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827294	0	30	-1.0	-45.68	269.67	1.66	-44.02
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004827295	0	39	-1.0	-53.44	327.19	3.16	-50.28
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CCCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)S1	REAL250004827298	0	34	-1.0	-53.75	308.02	4.17	-49.58
CCOCCCCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827299	0	40	-1.0	-51.63	334.21	2.86	-48.77
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CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(C2CC2)=N1	REAL250004827301	0	38	-1.0	-57.13	327.61	3.58	-53.55
O=C([N-]S(=O)(=O)C1CCC1)C1CCC12CCOCC2	REAL250004827302	0	39	-1.0	-55.10	308.93	2.14	-52.96
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CCOC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCC1	REAL250004827305	0	41	-1.0	-54.25	332.47	4.12	-50.13
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827306	0	35	-1.0	-53.13	293.80	3.97	-49.16
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CCN1N=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1C	REAL250004827308	0	34	-1.0	-54.17	293.51	1.90	-52.27
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CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=NN1CCC#N	REAL250004827310	0	35	-1.0	-53.88	314.63	2.39	-51.49
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CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCC2)N=C1	REAL250004827312	0	36	-1.0	-56.91	310.78	3.25	-53.66
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CN1CCC(CC(=O)[N-]S(=O)(=O)C2CCC2)C1=O	REAL250004827317	0	35	-1.0	-66.23	294.45	2.28	-63.95
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827318	0	40	-1.0	-52.84	311.27	4.58	-48.26
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CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)C2CCC2)S1	REAL250004827320	0	34	-1.0	-51.67	304.90	3.93	-47.74
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CCN1N=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1C1CC1	REAL250004827322	0	38	-1.0	-54.98	322.09	3.25	-51.73
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CC1=NC(C(C)C)=NC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827325	0	38	-1.0	-47.09	321.72	2.64	-44.45
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O=C(CC1CCNC1=O)[N-]S(=O)(=O)C1CCC1	REAL250004827328	0	32	-1.0	-64.93	272.83	-0.01	-64.94
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827329	0	31	-1.0	-51.79	271.47	-1.70	-53.49
O=C([N-]S(=O)(=O)C1CCC1)C1=C(C(F)(F)F)N=CO1	REAL250004827330	0	27	-1.0	-50.91	265.01	-1.50	-52.41
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)C3CCC3)CC2)=C1	REAL250004827331	0	34	-1.0	-48.96	298.12	3.43	-45.53
CN1C=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC1=O	REAL250004827332	0	30	-1.0	-61.32	273.14	1.27	-60.05
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004827333	0	37	-1.0	-54.38	305.98	-0.13	-54.51
O=C([N-]S(=O)(=O)C1CCC1)C12CCC[NH+](CCC1)C2	REAL250004827334	0	41	0.0	-59.18	309.05	3.36	-55.82
O=C([N-]S(=O)(=O)C1CCC1)C1C2(CC2)C12CC2	REAL250004827335	0	33	-1.0	-54.34	289.85	4.22	-50.12
O=C([N-]S(=O)(=O)C1CCC1)C1=C(C(F)F)C=CS1	REAL250004827336	0	28	-1.0	-59.36	271.01	2.69	-56.67
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)C2CCC2)OC1	REAL250004827337	0	41	-1.0	-54.12	325.29	3.43	-50.69
CC(C)(CC(=O)[N-]S(=O)(=O)C1CCC1)CC(F)F	REAL250004827338	0	36	-1.0	-47.92	291.94	3.01	-44.91
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CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1C	REAL250004827340	0	35	-1.0	-60.21	298.39	3.76	-56.45
O=C(CN1N=CC2=CC=CN=C21)[N-]S(=O)(=O)C1CCC1	REAL250004827341	0	33	-1.0	-63.01	297.98	2.26	-60.75
CC(C)N1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827342	0	38	-1.0	-51.40	312.71	2.41	-48.99
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC(F)(F)C1	REAL250004827343	0	31	-1.0	-46.08	270.76	2.43	-43.65
CC(C)OC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC1	REAL250004827344	0	38	-1.0	-51.42	309.80	2.45	-48.97
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC(=O)N1	REAL250004827345	0	32	-1.0	-49.00	275.45	-1.02	-50.02
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827346	0	34	-1.0	-60.73	292.27	2.28	-58.45
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CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=CO1	REAL250004827349	0	36	-1.0	-55.36	313.03	-0.05	-55.41
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CC1(C)COC(CCC(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004827351	0	41	-1.0	-51.98	333.02	2.73	-49.25
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)C3CCC3)(C1)C2	REAL250004827352	0	41	-1.0	-53.34	335.22	4.85	-48.49
O=C([N-]S(=O)(=O)C1CCC1)C1CC2CCC(C1)S2	REAL250004827353	0	36	-1.0	-51.11	292.06	3.62	-47.49
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1CCO[C@H]1C1CC1	REAL250004827354	0	36	-1.0	-50.75	299.35	2.30	-48.45
O=C([N-]S(=O)(=O)C1CCC1)C1=CSC=C1C(F)F	REAL250004827355	0	28	-1.0	-61.76	271.01	2.64	-59.12
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004827356	0	37	-1.0	-61.90	318.48	2.94	-58.96
O=C(CCCCC1=CC=CC=C1)[N-]S(=O)(=O)C1CCC1	REAL250004827357	0	40	-1.0	-50.40	338.59	5.84	-44.56
CC1(C)COC(CC(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004827358	0	38	-1.0	-55.15	310.89	2.37	-52.78
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827359	0	35	-1.0	-51.59	288.63	0.99	-50.60
O=C(CNC(=O)N1CCCC1)[N-]S(=O)(=O)C1CCC1	REAL250004827360	0	37	-1.0	-49.77	312.77	0.16	-49.61
CCN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827361	0	38	-1.0	-51.90	324.62	3.98	-47.92
CC1=CN2N=CC(C(=O)[N-]S(=O)(=O)C3CCC3)=C2N=C1	REAL250004827362	0	33	-1.0	-66.41	297.01	2.36	-64.05
O=C(CC1CCC2(CCC2)O1)[N-]S(=O)(=O)C1CCC1	REAL250004827363	0	39	-1.0	-58.06	318.57	3.50	-54.56
C=C1CCC(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004827364	0	35	-1.0	-50.94	288.72	3.49	-47.45
O=C([N-]S(=O)(=O)C1CCC1)C1CCOC2(CCC2)C1	REAL250004827365	0	39	-1.0	-51.59	313.37	2.53	-49.06
O=C([N-]S(=O)(=O)C1CCC1)C1CCC=CCCC1	REAL250004827366	0	38	-1.0	-50.71	293.83	3.94	-46.77
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827367	0	35	-1.0	-54.46	296.39	2.92	-51.54
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=NN1C1CC1	REAL250004827368	0	32	-1.0	-52.03	282.33	2.70	-49.33
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827369	0	30	-1.0	-46.29	269.79	1.65	-44.64
CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCO1	REAL250004827370	0	35	-1.0	-57.25	287.59	2.17	-55.08
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(C1)CC(F)(F)C2	REAL250004827371	0	35	-1.0	-49.99	303.21	3.81	-46.18
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)C2CCC2)S1	REAL250004827372	0	33	-1.0	-51.63	300.45	1.98	-49.65
O=C(COCC1=CC=CC=N1)[N-]S(=O)(=O)C1CCC1	REAL250004827373	0	34	-1.0	-54.37	301.64	2.05	-52.32
CCN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827374	0	32	-1.0	-53.30	294.19	4.23	-49.07
CC1C2=CNN=C2CCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827375	0	38	-1.0	-55.08	305.52	1.68	-53.40
O=C([N-]S(=O)(=O)C1CCC1)C1(C2CC2)CCC1	REAL250004827376	0	35	-1.0	-52.55	284.59	3.72	-48.83
COC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCSC1	REAL250004827377	0	33	-1.0	-48.24	282.01	1.06	-47.18
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CN=C1C(F)F	REAL250004827378	0	30	-1.0	-57.94	272.75	1.91	-56.03
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827379	0	37	-1.0	-60.96	312.83	3.19	-57.77
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COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827381	0	31	-1.0	-57.89	280.06	1.93	-55.96
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C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827383	0	36	-1.0	-52.06	298.48	1.91	-50.15
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CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827388	0	32	-1.0	-58.65	289.95	1.56	-57.09
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CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1C	REAL250004827391	0	36	-1.0	-55.83	310.63	4.05	-51.78
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COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827393	0	32	-1.0	-62.24	288.40	-1.04	-63.28
CN1C=NC2=CC=C(C(=O)[N-]S(=O)(=O)C3CCC3)N=C21	REAL250004827394	0	33	-1.0	-59.83	296.16	3.27	-56.56
CC1=NNC2=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=CC=C12	REAL250004827395	0	34	-1.0	-59.41	298.41	2.25	-57.16
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC(C)=C1C#N	REAL250004827396	0	35	-1.0	-48.58	311.07	4.27	-44.31
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827397	0	35	-1.0	-50.40	300.03	1.99	-48.41
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CN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)N(C)C1=O	REAL250004827399	0	32	-1.0	-51.99	283.63	1.52	-50.47
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COC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004827401	0	37	-1.0	-49.02	322.85	0.96	-48.06
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)C2CCC2)C(=O)N1	REAL250004827402	0	37	-1.0	-66.75	316.69	1.52	-65.23
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827403	0	32	-1.0	-61.60	288.88	3.43	-58.17
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O=C([N-]S(=O)(=O)C1CCC1)C1=C(C(F)F)SC=C1	REAL250004827405	0	28	-1.0	-59.79	270.97	2.76	-57.03
CC1=CC(C)=NN1CCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827406	0	40	-1.0	-55.78	339.77	3.31	-52.47
O=C([N-]S(=O)(=O)C1CCC1)C1=NC=CC2=CC=CN=C21	REAL250004827407	0	32	-1.0	-69.69	287.11	1.76	-67.93
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2CCC2)CCO1	REAL250004827408	0	41	-1.0	-51.52	326.61	2.72	-48.80
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC2=C1CCOC2	REAL250004827409	0	36	-1.0	-56.21	300.18	2.92	-53.29
O=C(CC1CCCC1(F)F)[N-]S(=O)(=O)C1CCC1	REAL250004827410	0	34	-1.0	-57.81	287.09	3.13	-54.68
COC1(C(=O)[N-]S(=O)(=O)C2CCC2)CS(=O)(=O)C1	REAL250004827411	0	32	-1.0	-54.73	285.37	-2.47	-57.20
O=C(CC1CCC(C2CC2)O1)[N-]S(=O)(=O)C1CCC1	REAL250004827412	0	39	-1.0	-56.64	323.27	3.52	-53.12
O=C([N-]S(=O)(=O)C1CCC1)C1CC[C@@H]2C[C@@H]2CC1	REAL250004827413	0	38	-1.0	-51.53	290.50	3.99	-47.54
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827414	0	32	-1.0	-50.20	288.86	3.88	-46.32
CCCCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004827415	0	37	-1.0	-54.09	310.31	4.00	-50.09
CC1=CC(CC(=O)[N-]S(=O)(=O)C2CCC2)=NO1	REAL250004827416	0	30	-1.0	-58.17	270.36	1.67	-56.50
COC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=CN=C1F	REAL250004827417	0	31	-1.0	-51.05	282.84	1.48	-49.57
CC1=CC(Cl)=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827418	0	30	-1.0	-54.54	286.23	2.08	-52.46
CC1(C2=CC=CC=C2C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004827419	0	38	-1.0	-54.01	316.22	5.41	-48.60
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827420	0	42	-1.0	-53.72	311.35	3.58	-50.14
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CC1=NOC(CC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827423	0	30	-1.0	-51.48	271.13	1.66	-49.82
NC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827424	0	35	-1.0	-47.20	304.26	1.61	-45.59
CC1=CC(C#N)=CC(C)=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827425	0	35	-1.0	-50.39	313.07	4.10	-46.29
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827426	0	35	-1.0	-51.46	305.84	2.48	-48.98
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CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827430	0	34	-1.0	-50.23	302.42	2.89	-47.34
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CC1=C2C=C(C(=O)[N-]S(=O)(=O)C3CCC3)OC2=CC=C1	REAL250004827432	0	34	-1.0	-56.00	302.48	3.81	-52.19
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004827433	0	37	-1.0	-60.39	316.65	2.63	-57.76
O=C([N-]S(=O)(=O)C1CCC1)C1=CN(C2CCC2)N=C1	REAL250004827434	0	35	-1.0	-53.65	301.74	2.55	-51.10
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CC1=C(C=CC(=O)[N-]S(=O)(=O)C2CCC2)SC=N1	REAL250004827437	0	31	-1.0	-52.84	289.13	1.76	-51.08
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O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC2=C1OCC2	REAL250004827439	0	33	-1.0	-64.04	286.96	3.57	-60.47
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C(C(C)(C)C)O1	REAL250004827440	0	40	-1.0	-54.09	335.47	4.29	-49.80
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2CCC2)=NO1	REAL250004827441	0	33	-1.0	-52.36	292.71	2.38	-49.98
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827442	0	40	0.0	-39.68	308.33	3.20	-36.48
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827442	1	40	0.0	-40.85	308.69	3.28	-37.57
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827442	1	39	-1.0	-53.72	307.33	1.23	-52.49
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CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827444	0	35	-1.0	-49.07	290.61	1.33	-47.74
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827445	0	37	-1.0	-52.76	308.57	4.52	-48.24
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=NC=N1	REAL250004827446	0	30	-1.0	-51.50	275.19	-0.77	-52.27
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004827447	0	30	-1.0	-53.71	275.03	-2.52	-56.23
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CC(C)(CC(=O)[N-]S(=O)(=O)C1CCC1)C(F)F	REAL250004827449	0	33	-1.0	-46.33	277.36	2.46	-43.87
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827450	0	32	-1.0	-50.81	274.02	0.44	-50.37
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CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827454	0	40	-1.0	-54.10	308.22	3.56	-50.54
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(C)=C1	REAL250004827455	0	33	-1.0	-57.08	285.35	2.25	-54.83
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CCC2)COC1	REAL250004827456	0	35	-1.0	-52.33	282.03	0.75	-51.58
O=C(C=CCl)NCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827457	0	32	-1.0	-53.66	304.02	-0.03	-53.69
O=C([N-]S(=O)(=O)C1CCC1)C1=C2C=COC2=CC=N1	REAL250004827458	0	30	-1.0	-60.23	273.09	1.28	-58.95
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC(=O)N1	REAL250004827459	0	37	-1.0	-57.28	321.37	1.86	-55.42
O=C([N-]S(=O)(=O)C1CCC1)C12CCOC1CCCC2	REAL250004827460	0	39	-1.0	-53.50	301.23	2.36	-51.14
CCOC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004827461	0	37	-1.0	-57.97	321.71	1.39	-56.58
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1C	REAL250004827462	0	33	-1.0	-59.01	286.61	2.18	-56.83
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004827463	0	41	0.0	-69.34	329.72	3.21	-66.13
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(=O)N1	REAL250004827464	0	37	-1.0	-65.94	315.40	2.13	-63.81
O=C([N-]S(=O)(=O)C1CCC1)C1=CN=C(F)C(Cl)=C1	REAL250004827465	0	27	-1.0	-42.77	269.61	1.53	-41.24
O=C([N-]S(=O)(=O)C1CCC1)C1=CN2CCCCC2=N1	REAL250004827466	0	35	-1.0	-63.25	297.61	2.89	-60.36
CC1=NC2=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=CNC2=N1	REAL250004827467	0	33	-1.0	-76.57	294.23	1.73	-74.84
CC1=NC2=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=CN=C2N1	REAL250004827467	1	33	-1.0	-65.34	294.38	1.73	-63.61
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827468	0	35	-1.0	-51.23	302.55	3.14	-48.09
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(=O)N1	REAL250004827469	0	37	-1.0	-67.16	314.17	1.97	-65.19
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C(CC2CC2)S1	REAL250004827470	0	35	-1.0	-53.84	318.13	4.95	-48.89
O=C(CC1CCCOCC1)[N-]S(=O)(=O)C1CCC1	REAL250004827471	0	38	-1.0	-48.38	298.73	1.92	-46.46
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004827472	0	32	-1.0	-53.22	290.75	2.00	-51.22
CC12CCC(C(=O)[N-]S(=O)(=O)C3CCC3)(CC1)CO2	REAL250004827473	0	39	-1.0	-51.33	309.09	2.17	-49.16
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004827474	0	40	-1.0	-53.02	310.26	3.90	-49.12
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCC2)SN=N1	REAL250004827475	0	32	-1.0	-44.96	292.42	1.27	-43.69
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2CCC2)COC1	REAL250004827476	0	38	-1.0	-51.74	304.14	1.60	-50.14
CC1(C2=CC=CC(C(=O)[N-]S(=O)(=O)C3CCC3)=C2)CC1	REAL250004827477	0	38	-1.0	-56.74	318.50	5.37	-51.37
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CCC2)N=N1	REAL250004827478	0	30	-1.0	-63.08	270.44	0.01	-63.07
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827479	0	33	-1.0	-48.32	292.73	2.43	-45.89
CC1(C)C(CC(=O)[N-]S(=O)(=O)C2CCC2)C1(C)C	REAL250004827480	0	40	-1.0	-52.40	317.38	4.11	-48.29
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)C3CCC3)C2)C1	REAL250004827481	0	41	-1.0	-53.05	322.76	4.53	-48.52
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)CC(C)(C)C1	REAL250004827482	0	43	-1.0	-52.53	331.37	4.50	-48.03
CC(C)CC(C(=O)[N-]S(=O)(=O)C1CCC1)C(C)C	REAL250004827483	0	42	-1.0	-50.56	323.54	4.85	-45.71
CC1(C)C2CCC(C2)C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827484	0	41	-1.0	-53.64	308.79	4.16	-49.48
NC(=O)C1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827485	0	35	-1.0	-59.33	308.75	0.25	-59.08
C[C@@H](C(=O)[N-]S(=O)(=O)C1CCC1)N1C=NN=N1	REAL250004827486	0	29	-1.0	-50.33	262.82	0.43	-49.90
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2CCC2)CCC1	REAL250004827487	0	35	-1.0	-48.31	290.63	3.27	-45.04
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(F)=C1	REAL250004827488	0	29	-1.0	-52.29	277.16	3.34	-48.95
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=N1	REAL250004827489	0	31	-1.0	-57.54	284.13	-2.05	-59.59
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827490	0	31	-1.0	-66.84	282.78	-2.23	-69.07
CC1(OCC(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250004827491	0	38	-1.0	-54.54	308.00	3.15	-51.39
O=C([N-]S(=O)(=O)C1CCC1)C1=CC2=CC=CC=C2C=N1	REAL250004827492	0	33	-1.0	-61.34	294.09	3.27	-58.07
O=C(CCC1CC(F)(F)C1)[N-]S(=O)(=O)C1CCC1	REAL250004827493	0	34	-1.0	-48.38	297.33	3.50	-44.88
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=C1F	REAL250004827494	0	30	-1.0	-55.32	274.64	1.57	-53.75
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004827495	0	33	-1.0	-51.96	276.43	1.32	-50.64
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827496	0	37	-1.0	-50.33	307.32	3.97	-46.36
O=C(COC1=CC=C(F)C=N1)[N-]S(=O)(=O)C1CCC1	REAL250004827497	0	31	-1.0	-51.52	287.24	0.75	-50.77
CC1(C)COCC(CC(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004827498	0	39	-1.0	-55.23	316.83	1.70	-53.53
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2CCC2)CCO1	REAL250004827499	0	38	-1.0	-51.74	302.37	1.75	-49.99
O=C(CCCCC(F)(F)F)[N-]S(=O)(=O)C1CCC1	REAL250004827500	0	33	-1.0	-48.13	296.81	3.21	-44.92
O=C([N-]S(=O)(=O)C1CCC1)[C@H]1C[C@@H](OC(F)F)C1	REAL250004827501	0	32	-1.0	-52.26	286.58	1.10	-51.16
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004827502	0	39	-1.0	-58.83	327.12	3.58	-55.25
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827503	0	37	-1.0	-49.64	299.61	3.79	-45.85
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1CCC[C@H]1C1CC1	REAL250004827504	0	38	-1.0	-53.44	305.65	4.33	-49.11
COC1CCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827505	0	35	-1.0	-53.39	291.95	1.39	-52.00
O=C([N-]S(=O)(=O)C1CCC1)C1CC2CCCC21	REAL250004827506	0	35	-1.0	-52.97	280.03	3.38	-49.59
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004827507	0	34	-1.0	-56.65	295.92	2.42	-54.23
CCC1=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=CS1	REAL250004827508	0	30	-1.0	-57.36	281.16	1.18	-56.18
O=C([N-]S(=O)(=O)C1CCC1)C1CCC2CC2CC1	REAL250004827509	0	38	-1.0	-51.63	290.87	3.98	-47.65
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)C1CCC1	REAL250004827510	0	38	-1.0	-49.94	300.35	4.12	-45.82
O=C([N-]S(=O)(=O)C1CCC1)C1=CCCOCC1	REAL250004827511	0	33	-1.0	-53.04	274.73	1.39	-51.65
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004827512	0	38	-1.0	-54.73	303.52	4.05	-50.68
COCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCCO1	REAL250004827513	0	39	-1.0	-54.14	314.58	0.78	-53.36
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)C1CCC1	REAL250004827514	0	31	-1.0	-53.01	279.21	2.22	-50.79
CSC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827515	0	35	-1.0	-54.81	311.88	4.38	-50.43
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C(C2CC2)O1	REAL250004827516	0	32	-1.0	-55.54	287.86	3.21	-52.33
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCC2)C(C)=C1	REAL250004827517	0	38	-1.0	-51.74	320.66	3.26	-48.48
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1C(F)F	REAL250004827518	0	31	-1.0	-58.43	285.08	1.19	-57.24
O=C([N-]S(=O)(=O)C1CCC1)C1=CN=C2SCCN12	REAL250004827519	0	30	-1.0	-55.15	278.85	2.00	-53.15
O=C([N-]S(=O)(=O)C1CCC1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004827520	0	36	-1.0	-54.97	289.58	4.10	-50.87
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827521	0	38	-1.0	-52.35	302.51	4.04	-48.31
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827522	0	37	-1.0	-54.05	307.77	4.97	-49.08
CC(=O)N1CSC[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827523	0	33	-1.0	-59.43	293.03	2.04	-57.39
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827524	0	31	-1.0	-71.66	276.89	2.40	-69.26
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2SC=NC2=C1	REAL250004827525	0	30	-1.0	-56.86	283.04	2.26	-54.60
O=C(CC1=NOC(C2CC2)=C1)[N-]S(=O)(=O)C1CCC1	REAL250004827526	0	34	-1.0	-57.76	302.20	3.24	-54.52
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1CCC1	REAL250004827527	0	32	-1.0	-53.79	284.33	3.97	-49.82
O=C(C=CC1=CC=CC=C1Cl)[N-]S(=O)(=O)C1CCC1	REAL250004827528	0	32	-1.0	-55.43	298.58	4.40	-51.03
O=C(C=CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1CCC1	REAL250004827529	0	32	-1.0	-52.22	290.54	4.05	-48.17
COC1=CC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827530	0	33	-1.0	-53.87	300.13	3.67	-50.20
O=C(COC1CCCCCC1)[N-]S(=O)(=O)C1CCC1	REAL250004827531	0	41	-1.0	-53.24	322.15	3.77	-49.47
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004827532	0	38	-1.0	-52.07	294.95	4.02	-48.05
COC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCCCC1	REAL250004827533	0	41	-1.0	-51.57	311.20	2.70	-48.87
CC(=O)NC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C(C)C	REAL250004827534	0	40	-1.0	-47.13	314.25	0.83	-46.30
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1C1CCC1	REAL250004827535	0	38	-1.0	-55.79	311.74	5.35	-50.44
CC1(C2=CC=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=C2)CC1	REAL250004827536	0	38	-1.0	-54.63	318.26	5.38	-49.25
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C(OC2CC2)C=C1	REAL250004827537	0	36	-1.0	-53.45	312.49	3.85	-49.60
O=C([N-]S(=O)(=O)C1CCC1)C1=NC=CC2=NC=NC=C21	REAL250004827538	0	31	-1.0	-50.35	278.77	1.04	-49.31
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827539	0	30	-1.0	-50.15	271.21	1.45	-48.70
CN1N=CC(Cl)=C1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827540	0	31	-1.0	-49.52	292.05	1.50	-48.02
O=C([N-]S(=O)(=O)C1CCC1)C1=CN2CCOCC2=C1	REAL250004827541	0	34	-1.0	-59.68	293.93	1.65	-58.03
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)C1CCC1	REAL250004827542	0	38	-1.0	-50.48	301.99	4.32	-46.16
CC1=NSC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827543	0	27	-1.0	-48.87	259.77	1.02	-47.85
O=C([N-]S(=O)(=O)C1CCC1)C1=C2C=CC=CN2C=N1	REAL250004827544	0	31	-1.0	-69.24	278.56	4.00	-65.24
CC1=CC=CN2N=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=C12	REAL250004827545	0	34	-1.0	-63.78	302.29	3.05	-60.73
CN1N=CC2=NC=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=C21	REAL250004827546	0	33	-1.0	-49.76	296.18	0.92	-48.84
CCOCCOCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827547	0	38	-1.0	-50.08	325.19	0.76	-49.32
CC1(OCC(=O)[N-]S(=O)(=O)C2CCC2)CCOCC1	REAL250004827548	0	39	-1.0	-54.25	314.17	1.38	-52.87
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[C@H]1C1CCCO1	REAL250004827549	0	36	-1.0	-56.33	302.97	2.23	-54.10
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCNC(=O)C1	REAL250004827550	0	35	-1.0	-56.05	289.63	-0.64	-56.69
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827551	0	31	-1.0	-50.43	286.27	3.25	-47.18
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C1CCC1)C(C)(C)C	REAL250004827552	0	40	-1.0	-47.54	318.72	1.50	-46.04
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(CC2(F)F)C1	REAL250004827553	0	32	-1.0	-46.53	286.64	3.31	-43.22
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1C1CC1	REAL250004827554	0	35	-1.0	-56.09	295.82	4.89	-51.20
O=C(C=CC1=NC=CS1)[N-]S(=O)(=O)C1CCC1	REAL250004827555	0	28	-1.0	-51.97	271.97	1.34	-50.63
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1C	REAL250004827556	0	35	-1.0	-54.91	301.49	2.95	-51.96
COC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=CS1	REAL250004827557	0	29	-1.0	-60.84	273.10	2.12	-58.72
O=C([N-]S(=O)(=O)C1CCC1)C1C(F)(F)C12CCC2	REAL250004827558	0	32	-1.0	-50.61	282.92	3.33	-47.28
COCC1(CC(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250004827559	0	41	-1.0	-51.29	324.02	2.65	-48.64
C#CCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCCO1	REAL250004827560	0	37	-1.0	-52.53	306.75	2.75	-49.78
O=C([N-]S(=O)(=O)C1CCC1)C1=NN2C=CNC(=O)C2=C1	REAL250004827561	0	31	-1.0	-66.36	286.21	-0.58	-66.94
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827562	0	34	-1.0	-51.14	291.98	0.75	-50.39
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1CCC1	REAL250004827563	0	29	-1.0	-51.54	264.78	1.67	-49.87
C[C@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827564	0	43	-1.0	-51.13	333.34	4.93	-46.20
CC1=CC(COCC(=O)[N-]S(=O)(=O)C2CCC2)=NO1	REAL250004827565	0	34	-1.0	-53.01	304.86	1.93	-51.08
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(C)=N1	REAL250004827566	0	37	-1.0	-54.56	317.37	2.78	-51.78
CCCN1N=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1C	REAL250004827567	0	37	-1.0	-53.40	316.11	2.68	-50.72
O=C(COCC(F)(F)F)[N-]S(=O)(=O)C1CCC1	REAL250004827568	0	28	-1.0	-52.59	268.33	1.16	-51.43
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCO1	REAL250004827569	0	38	-1.0	-53.63	303.11	2.78	-50.85
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(C1)CC1(CCC1)C2	REAL250004827570	0	42	-1.0	-51.46	338.81	5.47	-45.99
O=C([N-]S(=O)(=O)C1CCC1)C1=C2SC=CC2=NC=C1	REAL250004827571	0	30	-1.0	-53.88	281.79	2.34	-51.54
O=C([N-]S(=O)(=O)C1CCC1)C1=COC2=C1COC2	REAL250004827572	0	30	-1.0	-54.75	270.84	0.24	-54.51
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827573	0	35	-1.0	-54.60	299.73	4.77	-49.83
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)C1CCC1)CC2	REAL250004827574	0	41	-1.0	-53.96	309.93	4.00	-49.96
O=C([N-]S(=O)(=O)C1CCC1)C1(C2CCCO2)CCC1	REAL250004827575	0	39	-1.0	-48.82	309.32	3.05	-45.77
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C(C2CCC2)N=C1	REAL250004827576	0	37	-1.0	-51.54	312.83	3.62	-47.92
N#CC1=CN(CC(=O)[N-]S(=O)(=O)C2CCC2)N=C1	REAL250004827577	0	29	-1.0	-52.45	275.68	1.36	-51.09
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)C3CCC3)SC2=N1	REAL250004827578	0	31	-1.0	-48.30	292.86	3.26	-45.04
O=C(CCC1=CON=C1)[N-]S(=O)(=O)C1CCC1	REAL250004827579	0	30	-1.0	-48.62	270.79	1.66	-46.96
CC1=CC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827580	0	37	-1.0	-51.21	313.00	3.77	-47.44
O=C([N-]S(=O)(=O)C1CCC1)C1C2CCOCC21	REAL250004827581	0	33	-1.0	-53.11	278.25	1.40	-51.71
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004827582	0	34	-1.0	-52.00	297.36	3.07	-48.93
CC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004827583	0	40	-1.0	-49.90	330.44	5.36	-44.54
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C(C)O1	REAL250004827584	0	34	-1.0	-54.78	296.15	3.15	-51.63
CCC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C(C)O1	REAL250004827585	0	34	-1.0	-53.86	296.16	3.15	-50.71
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827586	0	36	-1.0	-57.90	297.56	3.00	-54.90
CN1N=NC2=CC=CC(C(=O)[N-]S(=O)(=O)C3CCC3)=C21	REAL250004827587	0	33	-1.0	-50.47	289.91	0.97	-49.50
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827588	0	32	-1.0	-47.14	275.29	0.55	-46.59
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004827589	0	35	-1.0	-60.57	307.18	2.59	-57.98
O=C([N-]S(=O)(=O)C1CCC1)C1=COC2=C1C(=O)NCC2	REAL250004827590	0	33	-1.0	-74.50	291.33	0.67	-73.83
COC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCOC1	REAL250004827591	0	39	-1.0	-52.70	316.44	1.93	-50.77
CN1C=CC2=CC(C(=O)[N-]S(=O)(=O)C3CCC3)=CC=C21	REAL250004827592	0	35	-1.0	-61.11	305.67	4.66	-56.45
O=C([N-]S(=O)(=O)C1CCC1)C1=C(F)C=C2OC=CC2=C1	REAL250004827593	0	31	-1.0	-58.03	283.89	3.28	-54.75
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827594	0	42	-1.0	-50.00	326.64	4.23	-45.77
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004827595	0	38	-1.0	-53.29	323.72	5.51	-47.78
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C(C)O1	REAL250004827596	0	37	-1.0	-53.40	317.66	3.93	-49.47
CN1C=CC2=CC=NC(C(=O)[N-]S(=O)(=O)C3CCC3)=C21	REAL250004827597	0	34	-1.0	-60.64	298.37	2.35	-58.29
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)OC=N1	REAL250004827598	0	30	-1.0	-51.86	268.60	-1.21	-53.07
O=C([N-]S(=O)(=O)C1CCC1)C1=C(C2CCC2)OC=N1	REAL250004827599	0	34	-1.0	-57.34	294.97	0.19	-57.15
CC(C)(C)C1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827600	0	39	-1.0	-52.34	323.50	3.39	-48.95
O=C([N-]S(=O)(=O)C1CCC1)C1=CC2=NC=CC=C2N=C1	REAL250004827601	0	32	-1.0	-55.81	288.35	1.38	-54.43
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=CS1	REAL250004827602	0	27	-1.0	-56.51	256.01	0.48	-56.03
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004827603	0	37	-1.0	-53.52	295.29	3.24	-50.28
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COC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC(C)=N1	REAL250004827719	0	34	-1.0	-51.20	300.99	0.21	-50.99
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827720	0	40	-1.0	-47.57	315.28	1.84	-45.73
CCSC(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827721	0	31	-1.0	-52.58	277.16	2.39	-50.19
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CC(C)(CC(=O)[N-]S(=O)(=O)C1CCC1)C(C)(F)F	REAL250004827723	0	36	-1.0	-47.06	291.13	2.85	-44.21
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004827724	0	37	-1.0	-52.24	298.42	3.51	-48.73
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CC(CC(=O)[N-]S(=O)(=O)C1CCC1)C(F)F	REAL250004827726	0	30	-1.0	-47.61	263.67	2.05	-45.56
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C(C)C=N1	REAL250004827727	0	33	-1.0	-50.53	285.00	2.32	-48.21
CC1=CC(F)=CC(C(C)C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827728	0	37	-1.0	-53.01	318.95	4.73	-48.28
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CC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827731	0	36	-1.0	-47.53	310.76	3.13	-44.40
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827732	0	38	-1.0	-56.38	304.58	2.37	-54.01
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CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(C)=N1	REAL250004827734	0	35	-1.0	-46.98	301.72	2.05	-44.93
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CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=NC(C)=N1	REAL250004827737	0	32	-1.0	-53.24	286.38	1.34	-51.90
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CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=NS1	REAL250004827739	0	27	-1.0	-47.16	254.89	1.27	-45.89
CC1(C)OCC2=C(C(=O)[N-]S(=O)(=O)C3CCC3)NN=C21	REAL250004827740	0	36	-1.0	-48.78	310.60	-0.20	-48.98
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CCCC1=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=CS1	REAL250004827743	0	33	-1.0	-56.97	302.66	1.96	-55.01
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COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827746	0	31	-1.0	-53.20	281.62	1.03	-52.17
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827747	0	34	-1.0	-58.39	298.43	2.84	-55.55
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1CCC2=CC=CC=C21	REAL250004827748	0	35	-1.0	-53.38	294.12	4.75	-48.63
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1F	REAL250004827749	0	31	-1.0	-63.32	281.76	0.38	-62.94
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O=C(CC1C[C@@H]2COC[C@H]12)[N-]S(=O)(=O)C1CCC1	REAL250004827752	0	36	-1.0	-52.18	295.49	1.79	-50.39
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CC1=CC(=O)N(CCC(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004827754	0	36	-1.0	-54.55	316.04	2.88	-51.67
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004827755	0	30	-1.0	-64.70	272.18	2.02	-62.68
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CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827757	0	33	-1.0	-49.31	280.85	2.58	-46.73
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CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827759	0	37	-1.0	-51.30	301.02	3.83	-47.47
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C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004827761	1	37	0.0	-42.23	289.20	2.98	-39.25
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827762	0	34	-1.0	-46.13	292.93	3.27	-42.86
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CC(C)(C)O[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004827766	0	41	-1.0	-54.28	331.65	2.88	-51.40
CCC(CC(=O)[N-]S(=O)(=O)C1CCC1)C1CCC1	REAL250004827767	0	40	-1.0	-51.09	314.57	4.28	-46.81
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CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827769	0	34	-1.0	-51.53	297.19	2.76	-48.77
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827770	0	32	-1.0	-53.19	288.55	3.78	-49.41
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CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827772	0	33	-1.0	-45.51	282.26	1.82	-43.69
CCCC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)OC=N1	REAL250004827773	0	33	-1.0	-52.33	290.11	-0.42	-52.75
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004827774	0	33	-1.0	-57.85	285.50	2.21	-55.64
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CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004827776	0	40	-1.0	-50.89	338.79	5.68	-45.21
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC1=O	REAL250004827777	0	37	-1.0	-60.61	315.41	3.02	-57.59
C=CC1(CC(=O)[N-]S(=O)(=O)C2CCC2)CCOCC1	REAL250004827778	0	39	-1.0	-47.55	302.51	1.81	-45.74
CC(=CC1=CC=C(F)C=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827779	0	35	-1.0	-51.01	305.22	4.67	-46.34
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O=C([N-]S(=O)(=O)C1CCC1)C1=C2C=CNC2=CN=C1	REAL250004827781	0	31	-1.0	-61.65	275.80	1.08	-60.57
CC1(C)CCC(C)(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004827782	0	43	-1.0	-53.15	323.63	4.25	-48.90
CC12CC(C(=O)[N-]S(=O)(=O)C3CCC3)(C1)CO2	REAL250004827783	0	33	-1.0	-49.94	280.33	0.90	-49.04
N#CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC1C(F)(F)F	REAL250004827784	0	29	-1.0	-43.86	280.61	2.34	-41.52
O=C([N-]S(=O)(=O)C1CCC1)C12CC(CO1)CCC2	REAL250004827785	0	36	-1.0	-54.95	286.64	1.61	-53.34
O=C([N-]S(=O)(=O)C1CCC1)C12CCOC1CCOC2	REAL250004827786	0	37	-1.0	-56.41	295.42	0.99	-55.42
CC(=O)CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250004827787	0	39	-1.0	-63.77	316.59	3.50	-60.27
O=C([N-]S(=O)(=O)C1CCC1)C(C1CC1)C1CCCO1	REAL250004827788	0	39	-1.0	-51.33	310.45	4.08	-47.25
N#CC1CCCC(CC(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004827789	0	38	-1.0	-61.14	310.67	3.71	-57.43
O=C(CC1CCN2C=NC=C2C1)[N-]S(=O)(=O)C1CCC1	REAL250004827790	0	38	-1.0	-55.21	313.01	4.37	-50.84
O=C(CCC1=NC=C(F)C=N1)[N-]S(=O)(=O)C1CCC1	REAL250004827791	0	32	-1.0	-50.19	292.21	1.53	-48.66
O=C([N-]S(=O)(=O)C1CCC1)C1=CN=CC2=C1CCCC2	REAL250004827792	0	37	-1.0	-53.76	304.14	3.51	-50.25
CC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)C3CCC3)=C12	REAL250004827793	0	34	-1.0	-59.22	292.09	3.13	-56.09
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC2=CN=NN21	REAL250004827794	0	30	-1.0	-60.64	272.10	1.53	-59.11
CC1=C2N=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=CN2N=C1	REAL250004827795	0	33	-1.0	-53.43	297.14	2.35	-51.08
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C#CCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250004827798	0	36	-1.0	-53.90	299.77	4.49	-49.41
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CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827802	0	34	-1.0	-56.37	299.35	3.00	-53.37
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C([N+](=O)[O-])=C1	REAL250004827803	0	33	-1.0	-65.86	297.91	4.63	-61.23
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827804	0	31	-1.0	-53.61	280.53	3.11	-50.50
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004827805	0	37	-1.0	-52.79	302.47	3.70	-49.09
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=NNC1=O	REAL250004827806	0	30	-1.0	-46.37	272.54	-1.07	-47.44
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CC1CCC(CC(=O)[N-]S(=O)(=O)C2CCC2)CC1C	REAL250004827808	0	43	-1.0	-50.69	332.07	4.82	-45.87
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COC(=O)C1(C(=O)[N-]S(=O)(=O)C2CCC2)CC1C	REAL250004827812	0	34	-1.0	-50.54	293.39	2.76	-47.78
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CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1F	REAL250004827815	0	37	-1.0	-61.27	315.38	4.81	-56.46
CC(C)C1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827816	0	37	-1.0	-59.17	316.74	4.84	-54.33
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827817	0	31	-1.0	-45.27	284.20	1.99	-43.28
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004827818	0	36	-1.0	-54.12	312.61	0.55	-53.57
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COCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC=CCC1	REAL250004827820	0	39	-1.0	-54.93	317.42	2.38	-52.55
CC12CC(C(=O)[N-]S(=O)(=O)C3CCC3)(C1)OC2	REAL250004827821	0	33	-1.0	-54.04	280.32	0.98	-53.06
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CN1C=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C1=O	REAL250004827823	0	30	-1.0	-66.73	270.18	1.71	-65.02
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C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827825	0	40	-1.0	-50.64	322.45	4.69	-45.95
CC(C)COC(C(=O)[N-]S(=O)(=O)C1CCC1)C(C)C	REAL250004827826	0	43	-1.0	-53.68	344.06	4.63	-49.05
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CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C1CCC1)C2	REAL250004827828	0	36	-1.0	-49.44	296.08	1.95	-47.49
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O=C([N-]S(=O)(=O)C1CCC1)C1=C(C2CCC2)ON=C1	REAL250004827830	0	34	-1.0	-48.79	295.50	3.15	-45.64
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CN1C=NC2=C1CCCC2C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827954	0	38	-1.0	-63.78	315.45	4.47	-59.31
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CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827956	0	34	-1.0	-52.53	296.61	1.56	-50.97
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827957	0	39	-1.0	-51.10	309.56	3.73	-47.37
CC(C)N(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827958	0	40	-1.0	-50.90	329.57	2.27	-48.63
O=C(CC1=CSC(Cl)=C1)[N-]S(=O)(=O)C1CCC1	REAL250004827959	0	28	-1.0	-47.20	281.22	3.04	-44.16
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CC(CC(=O)[N-]S(=O)(=O)C1CCC1)CC(F)(F)F	REAL250004827961	0	33	-1.0	-49.61	286.87	2.82	-46.79
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004827962	0	38	-1.0	-53.30	312.81	4.28	-49.02
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CC1COC2=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=CC=C21	REAL250004827964	0	36	-1.0	-64.14	307.77	4.21	-59.93
O=C([N-]S(=O)(=O)C1CCC1)C1=CN=C2CCOCC2=C1	REAL250004827965	0	35	-1.0	-51.84	300.95	1.14	-50.70
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)C3CCC3)CN12	REAL250004827966	0	34	-1.0	-55.77	292.80	2.96	-52.81
CC12CC(CC(=O)[N-]S(=O)(=O)C3CCC3)(C1)CO2	REAL250004827967	0	36	-1.0	-52.40	297.01	1.64	-50.76
O=C([N-]S(=O)(=O)C1CCC1)C1=CN=C2C=CC=CN12	REAL250004827968	0	31	-1.0	-59.19	276.41	3.47	-55.72
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004827969	0	41	-1.0	-53.61	312.17	4.42	-49.19
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O=C(CCC12CCC(CC1)C2)[N-]S(=O)(=O)C1CCC1	REAL250004827971	0	41	-1.0	-50.38	319.96	4.68	-45.70
O=C(CC12CC(C1)C(=O)NC2)[N-]S(=O)(=O)C1CCC1	REAL250004827972	0	36	-1.0	-50.08	297.70	-0.07	-50.15
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1C#N	REAL250004827973	0	31	-1.0	-46.96	287.20	1.96	-45.00
CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=C(C#N)C=C1	REAL250004827974	0	35	-1.0	-48.16	312.13	4.37	-43.79
O=C([N-]S(=O)(=O)C1CCC1)C(F)C1CCOC1	REAL250004827975	0	32	-1.0	-47.40	271.87	0.53	-46.87
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004827976	0	38	-1.0	-56.23	308.51	2.98	-53.25
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2SN=CC2=C1	REAL250004827977	0	30	-1.0	-49.06	283.63	3.07	-45.99
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(CCC2)CO1	REAL250004827978	0	36	-1.0	-55.89	297.15	2.71	-53.18
O=C(CC1CCCCC1(F)F)[N-]S(=O)(=O)C1CCC1	REAL250004827979	0	37	-1.0	-49.05	304.22	3.76	-45.29
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(CC(F)C2)C1	REAL250004827980	0	35	-1.0	-53.30	296.37	3.73	-49.57
O=C([N-]S(=O)(=O)C1CCC1)C1=CC2=CN=NN2C=C1	REAL250004827981	0	30	-1.0	-48.53	273.45	1.45	-47.08
O=C([N-]S(=O)(=O)C1CCC1)C1CCCC2=NC=CC=C21	REAL250004827982	0	37	-1.0	-51.08	303.49	3.89	-47.19
CN1C=C(SCC(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004827983	0	32	-1.0	-52.03	298.12	1.76	-50.27
O=C(CC1CC2(CCC2)CO1)[N-]S(=O)(=O)C1CCC1	REAL250004827984	0	39	-1.0	-55.68	317.86	3.27	-52.41
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C(CCF)C=C1	REAL250004827985	0	34	-1.0	-54.28	301.50	4.46	-49.82
O=C([N-]S(=O)(=O)C1CCC1)C1CC2=CSC=C2C1	REAL250004827986	0	32	-1.0	-49.86	286.87	3.47	-46.39
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=CC2=N1	REAL250004827987	0	34	-1.0	-49.44	300.28	4.05	-45.39
CC1=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=C2C=CNC2=N1	REAL250004827988	0	33	-1.0	-59.82	294.02	1.79	-58.03
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004827989	0	43	-1.0	-51.34	316.92	4.32	-47.02
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004827990	0	43	-1.0	-52.60	325.86	4.55	-48.05
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004827991	0	30	-1.0	-54.56	272.68	-0.84	-55.40
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827992	0	31	-1.0	-50.30	278.39	2.81	-47.49
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827993	0	35	-1.0	-47.46	291.73	-0.49	-47.95
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004827994	0	37	-1.0	-52.05	300.77	3.54	-48.51
CC1(C)CC(CC(=O)[N-]S(=O)(=O)C2CCC2)CO1	REAL250004827995	0	38	-1.0	-50.85	309.96	2.02	-48.83
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COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004827998	0	33	-1.0	-48.69	291.84	0.85	-47.84
O=C([N-]S(=O)(=O)C1CCC1)C1CCC2(CCC2)O1	REAL250004827999	0	36	-1.0	-56.89	298.30	2.98	-53.91
CC1CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004828000	0	40	-1.0	-51.13	306.87	4.07	-47.06
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O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[C@@H]1C(F)F	REAL250004828002	0	28	-1.0	-56.56	247.96	2.09	-54.47
CC(C(=O)[N-]S(=O)(=O)C1CCC1)N1C=CC(C2CC2)=N1	REAL250004828003	0	38	-1.0	-55.18	325.84	3.45	-51.73
O=C([N-]S(=O)(=O)C1CCC1)C1=NC2=NC=CN2C=C1	REAL250004828004	0	30	-1.0	-60.37	274.42	3.89	-56.48
COC(=O)C1CCC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004828005	0	37	-1.0	-57.22	312.63	2.99	-54.23
CC1=NNC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1Cl	REAL250004828006	0	28	-1.0	-47.34	269.99	0.26	-47.08
O=C([N-]S(=O)(=O)C1CCC1)C1(C2=NC=CC=C2F)CC1	REAL250004828007	0	34	-1.0	-59.07	307.23	2.95	-56.12
N#CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC(=O)C1	REAL250004828008	0	28	-1.0	-42.55	262.98	1.03	-41.52
CC12CC(C(=O)[N-]S(=O)(=O)C3CCC3)(C1)CCO2	REAL250004828009	0	36	-1.0	-51.29	292.92	1.60	-49.69
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004828010	0	34	-1.0	-51.56	290.20	2.56	-49.00
O=C([N-]S(=O)(=O)C1CCC1)C1=CN(CC(F)F)N=C1	REAL250004828011	0	31	-1.0	-52.63	290.92	1.72	-50.91
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCCNC1=O	REAL250004828012	0	38	-1.0	-65.18	301.84	-0.03	-65.21
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1CCC1	REAL250004828013	0	33	-1.0	-53.54	280.49	2.19	-51.35
O=C([N-]S(=O)(=O)C1CCC1)C1CC(C2CCC2)C1	REAL250004828014	0	38	-1.0	-53.15	309.41	4.42	-48.73
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004828015	0	34	-1.0	-55.75	310.37	4.46	-51.29
O=C([N-]S(=O)(=O)C1CCC1)C1CCCC2(CCC2)C1	REAL250004828016	0	41	-1.0	-52.78	320.42	4.67	-48.11
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)C=CCCC1	REAL250004828017	0	35	-1.0	-51.48	284.64	3.35	-48.13
O=C([N-]S(=O)(=O)C1CCC1)C1CC2CCCCCCC21	REAL250004828018	0	44	-1.0	-52.51	325.57	5.00	-47.51
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC2=C1COC2	REAL250004828019	0	33	-1.0	-55.97	285.49	2.15	-53.82
CC1CC(C(=O)[N-]S(=O)(=O)C2CCC2)CCS1	REAL250004828020	0	35	-1.0	-48.40	288.36	3.57	-44.83
O=C([N-]S(=O)(=O)C1CCC1)C1=NN2CC3(CC3)CC2=C1	REAL250004828021	0	36	-1.0	-62.08	311.62	2.70	-59.38
O=C([N-]S(=O)(=O)C1CCC1)C1(C2CCC2)CC1	REAL250004828022	0	35	-1.0	-54.17	287.04	3.75	-50.42
O=C([N-]S(=O)(=O)C1CCC1)C1(C2=CC=NC=C2)CC1	REAL250004828023	0	34	-1.0	-51.51	290.73	3.51	-48.00
COC12CCC(C(=O)[N-]S(=O)(=O)C3CCC3)(CC1)C2	REAL250004828024	0	39	-1.0	-53.51	314.27	2.09	-51.42
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004828025	0	33	-1.0	-49.82	279.69	2.58	-47.24
O=C(CC1=CC=C2OC=NC2=C1)[N-]S(=O)(=O)C1CCC1	REAL250004828026	0	33	-1.0	-55.27	295.93	0.38	-54.89
COC1CC(CCC(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004828027	0	38	-1.0	-52.17	317.58	2.28	-49.89
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)N2C=CC=CC2=N1	REAL250004828028	0	34	-1.0	-59.07	294.33	4.06	-55.01
CC(C)CC1=NC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004828029	0	38	-1.0	-52.74	325.40	2.74	-50.00
O=C([N-]S(=O)(=O)C1CCC1)C12CC3CC(CC(C3)O1)C2	REAL250004828030	0	40	-1.0	-57.70	307.77	2.80	-54.90
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2CCC2)=NO1	REAL250004828031	0	33	-1.0	-55.87	289.25	2.25	-53.62
O=C([N-]S(=O)(=O)C1CCC1)C1(F)CC2(CCC2)C1	REAL250004828032	0	35	-1.0	-50.31	296.47	3.66	-46.65
O=C([N-]S(=O)(=O)C1CCC1)C1=NNC=C1C1CCC1	REAL250004828033	0	35	-1.0	-50.81	297.74	1.83	-48.98
O=C([N-]S(=O)(=O)C1CCC1)C1=C(C2CCC2)C=NN1	REAL250004828033	1	35	-1.0	-50.81	297.74	1.83	-48.98
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2CCC2)CC(C)O1	REAL250004828034	0	41	-1.0	-51.99	323.55	2.52	-49.47
O=C([N-]S(=O)(=O)C1CCC1)[C@]12COC[C@H]1C2(F)F	REAL250004828035	0	30	-1.0	-50.17	272.11	0.59	-49.58
O=C(CC1=C2NC=CC=C2N=C1)[N-]S(=O)(=O)C1CCC1	REAL250004828036	0	34	-1.0	-67.62	300.78	1.64	-65.98
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004828037	0	35	-1.0	-46.99	291.24	-0.75	-47.74
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=CS1	REAL250004828038	0	31	-1.0	-53.35	281.58	3.24	-50.11
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004828039	0	37	0.0	-57.31	299.25	2.95	-54.36
CCCCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=N1	REAL250004828040	0	36	-1.0	-54.22	315.95	1.48	-52.74
COC(=O)[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1(C)C	REAL250004828041	0	37	-1.0	-56.79	309.96	3.05	-53.74
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=NN1C	REAL250004828042	0	37	-1.0	-61.34	318.75	2.54	-58.80
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004828043	0	37	-1.0	-50.50	315.84	3.16	-47.34
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004828044	0	43	0.0	-53.33	323.30	3.83	-49.50
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=NO1	REAL250004828045	0	36	-1.0	-54.70	312.00	2.97	-51.73
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004828046	0	34	-1.0	-55.73	299.84	3.06	-52.67
CC1=[NH+]C=C2C=CC(C(=O)[N-]S(=O)(=O)C3CCC3)=CN21	REAL250004828047	0	34	-1.0	-50.47	300.45	4.10	-46.37
CC1=NC=C2C=CC(C(=O)[N-]S(=O)(=O)C3CCC3)=CN21	REAL250004828047	1	34	-1.0	-50.47	300.45	4.10	-46.37
O=C([N-]S(=O)(=O)C1CCC1)C1=CN=C2COCCC2=C1	REAL250004828048	0	35	-1.0	-51.82	300.96	1.14	-50.68
O=C([N-]S(=O)(=O)C1CCC1)C(F)C1CCOCC1	REAL250004828049	0	35	-1.0	-49.86	294.12	1.32	-48.54
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004828050	0	33	-1.0	-50.75	278.02	2.29	-48.46
N#CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC2CC2C1	REAL250004828051	0	33	-1.0	-47.13	281.70	2.88	-44.25
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004828052	0	39	-1.0	-49.09	316.42	2.42	-46.67
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004828053	0	35	-1.0	-47.74	292.98	-0.71	-48.45
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004828054	0	33	-1.0	-52.15	282.26	-0.44	-52.59
CC1=C(C(N)=O)C=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004828055	0	35	-1.0	-62.43	296.68	0.29	-62.14
CC1CC(CC(=O)[N-]S(=O)(=O)C2CCC2)C(C)O1	REAL250004828056	0	38	-1.0	-48.69	305.27	1.87	-46.82
O=C([N-]S(=O)(=O)C1CCC1)C1=COC(Cl)=C1	REAL250004828057	0	25	-1.0	-49.81	251.82	1.40	-48.41
O=C([N-]S(=O)(=O)C1CCC1)C1=C2C=CC=CC2=NS1	REAL250004828058	0	30	-1.0	-54.27	281.79	2.70	-51.57
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)SC(F)=C1	REAL250004828059	0	28	-1.0	-47.30	266.50	2.57	-44.73
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)[C@@H]1C(F)F	REAL250004828060	0	34	-1.0	-53.85	283.48	2.99	-50.86
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=CC=C21	REAL250004828061	0	33	-1.0	-72.33	294.80	1.51	-70.82
O=C([N-]S(=O)(=O)C1CCC1)C1=CC(C2CC2)=CC=N1	REAL250004828062	0	34	-1.0	-58.15	297.33	3.09	-55.06
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(C)=N1	REAL250004828063	0	33	-1.0	-46.06	290.51	-1.83	-47.89
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004828064	0	36	-1.0	-49.39	306.96	2.98	-46.41
O=C([N-]S(=O)(=O)C1CCC1)C1C2C3CC1CC32	REAL250004828065	0	33	-1.0	-53.85	271.88	3.41	-50.44
O=C([N-]S(=O)(=O)C1CCC1)C1CC(N2C=CN=C2)C1	REAL250004828066	0	35	-1.0	-50.31	296.57	3.64	-46.67
O=C([N-]S(=O)(=O)C1CCC1)C1CCCN2C=NN=C12	REAL250004828067	0	34	-1.0	-61.51	288.89	3.58	-57.93
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CN1C	REAL250004828068	0	32	-1.0	-62.80	280.38	2.88	-59.92
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(F)=C1	REAL250004828069	0	34	-1.0	-58.91	299.26	4.38	-54.53
CCOC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=CS1	REAL250004828070	0	32	-1.0	-61.42	294.95	3.05	-58.37
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004828071	0	37	0.0	-66.31	316.66	3.15	-63.16
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004828072	0	40	0.0	-51.80	313.07	3.45	-48.35
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004828072	1	40	0.0	-51.80	313.07	3.45	-48.35
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004828073	0	35	-1.0	-53.42	302.31	4.83	-48.59
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004828074	0	38	-1.0	-54.53	317.13	5.22	-49.31
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004828075	0	43	0.0	-41.68	328.36	4.36	-37.32
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004828075	1	43	0.0	-41.68	328.36	4.36	-37.32
O=C([N-]S(=O)(=O)C1CCC1)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004828076	0	34	-1.0	-50.07	294.05	4.49	-45.58
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)S1	REAL250004828077	0	31	-1.0	-47.88	286.66	-1.17	-49.05
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)S1	REAL250004828078	0	26	-1.0	-48.87	266.04	-0.68	-49.55
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)S1	REAL250004828079	0	24	-1.0	-51.07	253.49	-1.02	-52.09
CC1=NC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)S1	REAL250004828080	0	28	-1.0	-50.94	286.01	0.38	-50.56
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)S1	REAL250004828081	0	27	-1.0	-51.82	271.07	1.09	-50.73
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)C)S1	REAL250004828082	0	29	-1.0	-46.68	271.66	0.07	-46.61
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)S1	REAL250004828083	0	33	-1.0	-48.20	295.60	1.24	-46.96
CCCCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828084	0	32	-1.0	-46.67	297.93	1.02	-45.65
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)S1	REAL250004828085	0	24	-1.0	-50.39	262.23	-0.06	-50.45
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)S1	REAL250004828086	0	27	-1.0	-50.57	273.41	-0.19	-50.76
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)S1	REAL250004828087	0	31	-1.0	-48.76	288.79	1.23	-47.53
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)S1	REAL250004828088	0	24	-1.0	-51.09	253.80	-1.02	-52.11
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC2)S1	REAL250004828089	0	27	-1.0	-48.30	260.14	-0.02	-48.32
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)S1	REAL250004828090	0	30	-1.0	-47.97	277.80	0.58	-47.39
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)S1	REAL250004828091	0	30	-1.0	-50.79	287.09	1.76	-49.03
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)S1	REAL250004828092	0	24	-1.0	-49.68	262.25	0.02	-49.66
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)S1	REAL250004828093	0	32	-1.0	-45.41	286.63	0.59	-44.82
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2)S1	REAL250004828094	0	29	-1.0	-55.57	288.51	-0.20	-55.77
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2)S1	REAL250004828095	0	30	-1.0	-52.32	292.47	1.76	-50.56
CCOCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828096	0	27	-1.0	-49.12	268.01	-0.96	-50.08
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828097	0	27	-1.0	-49.22	262.93	0.00	-49.22
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)S1	REAL250004828098	0	32	-1.0	-46.87	294.00	0.76	-46.11
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)S1	REAL250004828099	0	27	-1.0	-50.45	275.47	-1.24	-51.69
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)S1	REAL250004828100	0	31	-1.0	-47.65	287.45	1.12	-46.53
CC1=NC=C(S(=O)(=O)[N-]C(=O)CSCC#N)S1	REAL250004828101	0	25	-1.0	-49.84	277.32	-0.24	-50.08
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)S1	REAL250004828102	0	28	-1.0	-51.77	275.14	0.93	-50.84
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828103	0	28	-1.0	-43.32	282.93	-4.20	-47.52
CSC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828104	0	27	-1.0	-49.03	275.04	-0.29	-49.32
CCSCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828105	0	30	-1.0	-44.85	299.63	0.82	-44.03
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2COCCO2)S1	REAL250004828106	0	29	-1.0	-48.40	278.55	-1.92	-50.32
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)S1	REAL250004828107	0	29	-1.0	-45.19	287.55	0.38	-44.81
COCCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828108	0	30	-1.0	-48.31	288.60	-1.47	-49.78
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828109	0	30	-1.0	-49.76	288.23	-0.26	-50.02
CCOCCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828110	0	33	-1.0	-48.24	310.46	-0.50	-48.74
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCOC(C)C)S1	REAL250004828111	0	33	-1.0	-45.22	309.23	-0.52	-45.74
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828112	0	28	-1.0	-56.31	276.42	-0.45	-56.76
CC1=NC=C(S(=O)(=O)[N-]C(=O)COCC2CC2)S1	REAL250004828113	0	31	-1.0	-49.57	299.67	0.62	-48.95
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)S1	REAL250004828114	0	30	-1.0	-51.73	292.46	1.77	-49.96
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)S1	REAL250004828115	0	33	-1.0	-47.63	296.63	1.33	-46.30
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC2C)S1	REAL250004828116	0	27	-1.0	-49.00	265.33	0.15	-48.85
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828117	0	32	-1.0	-46.90	288.24	1.23	-45.67
CCCCCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828118	0	35	-1.0	-46.51	319.42	1.81	-44.70
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828119	0	30	-1.0	-53.79	293.94	-2.97	-56.76
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)S1	REAL250004828120	0	31	-1.0	-52.70	289.53	-0.23	-52.93
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828121	0	31	-1.0	-46.84	299.52	-0.62	-47.46
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)S1	REAL250004828122	0	28	-1.0	-43.25	277.47	-0.25	-43.50
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828123	0	30	-1.0	-45.71	292.67	-2.79	-48.50
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)O1	REAL250004828124	0	27	-1.0	-51.95	275.40	-0.19	-52.14
C=CCSCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828125	0	28	-1.0	-47.73	290.77	0.58	-47.15
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)S1	REAL250004828126	0	27	-1.0	-51.86	271.37	-0.33	-52.19
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)N1C	REAL250004828127	0	31	-1.0	-52.21	294.43	1.41	-50.80
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828128	0	30	-1.0	-55.60	291.02	-1.24	-56.84
CC1=NC=C(S(=O)(=O)[N-]C(=O)CSC(C)C)S1	REAL250004828129	0	30	-1.0	-48.19	296.23	0.65	-47.54
CSCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828130	0	24	-1.0	-47.51	256.49	-0.87	-48.38
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828131	0	29	-1.0	-47.57	272.10	-0.00	-47.57
CSCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828132	0	27	-1.0	-44.63	278.17	-0.06	-44.69
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)S1	REAL250004828133	0	29	-1.0	-47.80	273.86	-0.11	-47.91
CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828134	0	29	-1.0	-46.72	276.43	0.24	-46.48
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CC2)S1	REAL250004828135	0	27	-1.0	-47.38	264.37	0.24	-47.14
CCCSCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828136	0	30	-1.0	-47.60	299.46	0.82	-46.78
CC(=CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1)C1CC1	REAL250004828137	0	31	-1.0	-49.10	290.36	1.44	-47.66
CC1=NC=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)S1	REAL250004828138	0	31	-1.0	-50.55	288.86	1.30	-49.25
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828139	0	27	-1.0	-49.53	266.38	-1.22	-50.75
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828140	0	33	-1.0	-49.90	309.31	0.58	-49.32
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828141	0	33	-1.0	-48.63	305.95	1.55	-47.08
CC1=NC=C(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)S1	REAL250004828142	0	26	-1.0	-61.90	274.96	-4.26	-66.16
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828143	0	27	-1.0	-49.53	266.38	-1.22	-50.75
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)S1	REAL250004828144	0	33	-1.0	-46.57	301.32	1.52	-45.05
CC1=NC=C(S(=O)(=O)[N-]C(=O)COC(C)C)S1	REAL250004828145	0	30	-1.0	-49.43	288.28	-0.22	-49.65
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828146	0	31	-1.0	-48.65	302.32	0.41	-48.24
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)S1	REAL250004828147	0	28	-1.0	-44.90	273.97	-3.72	-48.62
CCCOCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828148	0	30	-1.0	-49.01	289.51	-0.16	-49.17
COCCCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828149	0	33	-1.0	-46.31	310.10	-0.69	-47.00
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828150	0	30	-1.0	-48.32	287.52	-0.37	-48.69
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)S1	REAL250004828151	0	27	-1.0	-46.06	270.00	-0.76	-46.82
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828152	0	32	-1.0	-48.45	288.09	0.38	-48.07
COC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828153	0	30	-1.0	-48.74	286.24	-0.68	-49.42
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828154	0	35	-1.0	-46.46	311.38	1.49	-44.97
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)S1	REAL250004828155	0	31	-1.0	-45.98	286.61	-1.15	-47.13
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)S1	REAL250004828156	0	23	-1.0	-53.67	256.77	-2.11	-55.78
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828157	0	30	-1.0	-49.87	284.44	0.87	-49.00
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)S1	REAL250004828158	0	26	-1.0	-52.71	267.89	-3.65	-56.36
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)S1	REAL250004828159	0	33	-1.0	-49.27	295.37	1.14	-48.13
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)S1	REAL250004828160	0	23	-1.0	-52.37	248.32	-4.50	-56.87
COCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828161	0	30	-1.0	-45.06	286.81	-1.54	-46.60
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828162	0	28	-1.0	-49.16	280.91	-0.38	-49.54
CCCCOCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828163	0	33	-1.0	-48.82	311.00	0.63	-48.19
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828164	0	30	-1.0	-45.10	296.57	0.49	-44.61
C=CCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828165	0	27	-1.0	-46.35	267.74	0.02	-46.33
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)S1	REAL250004828166	0	30	-1.0	-46.75	286.54	1.03	-45.72
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)S1	REAL250004828167	0	32	-1.0	-46.90	288.00	0.56	-46.34
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)S1	REAL250004828168	0	35	-1.0	-46.19	299.90	0.92	-45.27
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828169	0	30	-1.0	-50.59	279.88	-0.77	-51.36
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828170	0	32	-1.0	-47.61	293.60	0.75	-46.86
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)S1	REAL250004828171	0	35	-1.0	-47.07	310.16	1.15	-45.92
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)S1	REAL250004828172	0	28	-1.0	-47.73	269.01	0.48	-47.25
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)S1	REAL250004828173	0	31	-1.0	-47.08	287.65	-1.25	-48.33
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)S1	REAL250004828174	0	30	-1.0	-47.49	281.33	0.76	-46.73
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828175	0	35	-1.0	-45.62	300.85	1.07	-44.55
CCC=CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828176	0	27	-1.0	-48.95	268.11	0.06	-48.89
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)S1	REAL250004828177	0	29	-1.0	-48.46	282.31	-0.01	-48.47
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)CC1	REAL250004828178	0	30	-1.0	-49.93	286.28	0.67	-49.26
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)S1	REAL250004828179	0	33	-1.0	-46.99	303.16	1.54	-45.45
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)S1	REAL250004828180	0	26	-1.0	-49.40	261.19	-1.43	-50.83
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)S1	REAL250004828181	0	30	-1.0	-47.11	283.92	0.83	-46.28
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)S1	REAL250004828182	0	29	-1.0	-54.45	282.95	-0.13	-54.58
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)CCC1	REAL250004828183	0	33	-1.0	-50.16	296.55	1.02	-49.14
CCOCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828184	0	30	-1.0	-44.91	288.96	-1.27	-46.18
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)S1	REAL250004828185	0	30	-1.0	-49.26	279.33	0.55	-48.71
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828186	0	30	-1.0	-46.67	289.24	0.81	-45.86
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)S1	REAL250004828187	0	27	-1.0	-42.93	273.39	0.15	-42.78
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)CC1	REAL250004828188	0	33	-1.0	-50.37	307.82	1.43	-48.94
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)S1	REAL250004828189	0	28	-1.0	-50.86	271.48	0.58	-50.28
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)S1	REAL250004828190	0	28	-1.0	-56.32	280.24	0.60	-55.72
CC1=NC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)S1	REAL250004828191	0	28	-1.0	-50.68	272.60	0.69	-49.99
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)S1	REAL250004828192	0	31	-1.0	-50.77	288.14	-1.14	-51.91
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)COC1	REAL250004828193	0	31	-1.0	-49.42	287.73	-1.40	-50.82
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828194	0	33	-1.0	-47.65	304.60	-0.82	-48.47
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)S1	REAL250004828195	0	29	-1.0	-48.14	288.28	-0.10	-48.24
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)S1	REAL250004828196	0	29	-1.0	-48.25	282.33	-0.05	-48.30
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828197	0	33	-1.0	-48.52	297.62	1.34	-47.18
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828198	0	27	-1.0	-50.22	263.86	0.06	-50.16
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)S1	REAL250004828199	0	31	-1.0	-49.51	291.26	1.42	-48.09
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828200	0	35	-1.0	-47.30	304.02	1.24	-46.06
CCC(=CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1)CC	REAL250004828201	0	33	-1.0	-48.50	303.20	1.49	-47.01
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2)S1	REAL250004828202	0	29	-1.0	-48.98	287.49	-0.05	-49.03
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)S1	REAL250004828203	0	33	-1.0	-50.11	298.41	1.23	-48.88
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCSC2)S1	REAL250004828204	0	28	-1.0	-43.68	276.27	0.30	-43.38
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)S1	REAL250004828205	0	30	-1.0	-48.02	279.90	0.58	-47.44
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)S1	REAL250004828206	0	27	-1.0	-48.94	263.65	0.15	-48.79
CSC=CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828207	0	25	-1.0	-48.02	269.09	-0.39	-48.41
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)S1	REAL250004828208	0	30	-1.0	-48.24	280.55	0.69	-47.55
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)S1	REAL250004828209	0	29	-1.0	-54.65	288.35	-0.17	-54.82
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828210	0	33	-1.0	-45.63	305.46	-0.91	-46.54
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)S1	REAL250004828211	0	27	-1.0	-49.09	274.19	-0.19	-49.28
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828212	0	30	-1.0	-49.15	293.99	0.51	-48.64
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828213	0	30	-1.0	-45.37	295.32	0.56	-44.81
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)S1	REAL250004828214	0	31	-1.0	-50.80	287.69	0.08	-50.72
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)S1	REAL250004828215	0	31	-1.0	-50.78	288.44	1.28	-49.50
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828216	0	33	-1.0	-49.74	309.05	0.59	-49.15
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)S1	REAL250004828217	0	30	-1.0	-48.26	280.55	0.69	-47.57
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)S1	REAL250004828218	0	28	-1.0	-44.77	270.68	-2.18	-46.95
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)S1	REAL250004828219	0	33	-1.0	-48.76	292.50	1.08	-47.68
CC1=NC=C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)S1	REAL250004828220	0	33	-1.0	-49.93	302.31	0.17	-49.76
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828221	0	31	-1.0	-46.75	303.71	1.54	-45.21
COCC1(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)CC1	REAL250004828222	0	31	-1.0	-52.00	294.50	-0.09	-52.09
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)S1	REAL250004828223	0	26	-1.0	-48.66	266.15	-3.70	-52.36
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828224	0	29	-1.0	-46.05	294.74	-0.72	-46.77
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)S1	REAL250004828225	0	33	-1.0	-48.31	298.20	1.21	-47.10
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)S1	REAL250004828226	0	27	-1.0	-46.79	278.48	-0.30	-47.09
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)S1	REAL250004828227	0	25	-1.0	-43.81	260.98	-0.89	-44.70
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828228	0	35	-1.0	-49.29	304.02	0.86	-48.43
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)S1	REAL250004828229	0	29	-1.0	-49.69	278.14	-1.11	-50.80
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828230	0	31	-1.0	-49.10	304.04	1.72	-47.38
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)S1	REAL250004828231	0	31	-1.0	-49.86	286.57	-1.45	-51.31
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)S1	REAL250004828232	0	31	-1.0	-48.33	287.08	1.13	-47.20
COC1(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)CCC1	REAL250004828233	0	31	-1.0	-48.35	289.37	-1.18	-49.53
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828234	0	27	-1.0	-45.09	272.11	-3.62	-48.71
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828235	0	33	-1.0	-48.02	308.14	-0.69	-48.71
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828236	0	35	-1.0	-47.48	306.17	1.19	-46.29
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828237	0	28	-1.0	-48.00	282.21	0.76	-47.24
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)S1	REAL250004828238	0	30	-1.0	-46.92	284.43	0.72	-46.20
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828239	0	32	-1.0	-46.61	289.89	0.73	-45.88
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)S1	REAL250004828240	0	27	-1.0	-48.95	265.34	0.15	-48.80
CC1=NC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)S1	REAL250004828241	0	29	-1.0	-51.35	288.49	0.09	-51.26
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)=CO1	REAL250004828242	0	27	-1.0	-51.23	275.71	-0.19	-51.42
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)S1	REAL250004828243	0	27	-1.0	-54.53	272.50	-1.86	-56.39
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)S1	REAL250004828244	0	31	-1.0	-45.17	288.34	-1.21	-46.38
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)S1	REAL250004828245	0	29	-1.0	-47.09	280.70	0.00	-47.09
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)S1	REAL250004828246	0	27	-1.0	-48.60	274.18	-0.36	-48.96
COC(C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1)C(C)C	REAL250004828247	0	33	-1.0	-48.01	302.49	0.80	-47.21
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)S1	REAL250004828248	0	30	-1.0	-47.19	282.55	0.60	-46.59
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)S1	REAL250004828249	0	27	-1.0	-48.96	265.32	0.15	-48.81
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828250	0	31	-1.0	-55.43	299.52	0.16	-55.27
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)S1	REAL250004828251	0	25	-1.0	-48.91	261.90	-1.01	-49.92
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)S1	REAL250004828252	0	30	-1.0	-46.52	284.06	0.68	-45.84
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)S1	REAL250004828253	0	27	-1.0	-46.90	266.62	0.02	-46.88
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)S1	REAL250004828254	0	27	-1.0	-48.07	276.57	0.37	-47.70
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828255	0	35	-1.0	-47.41	315.10	1.53	-45.88
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)S1	REAL250004828256	0	26	-1.0	-42.13	265.02	-2.17	-44.30
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828257	0	33	-1.0	-49.85	295.99	-0.03	-49.88
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)S1	REAL250004828258	0	23	-1.0	-50.01	257.50	-1.98	-51.99
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)S1	REAL250004828259	0	30	-1.0	-39.68	285.93	0.20	-39.48
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828260	0	33	-1.0	-51.23	298.31	-0.18	-51.41
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)S1	REAL250004828261	0	31	-1.0	-56.95	295.43	1.06	-55.89
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC(F)F)S1	REAL250004828262	0	26	-1.0	-45.94	267.59	-0.27	-46.21
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828263	0	30	-1.0	-50.35	284.84	0.75	-49.60
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)S1	REAL250004828264	0	29	-1.0	-49.66	280.56	-1.80	-51.46
COC(C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1)C1CC1	REAL250004828265	0	31	-1.0	-48.88	296.23	0.50	-48.38
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)S1	REAL250004828266	0	29	-1.0	-47.63	287.84	-0.08	-47.71
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)S1	REAL250004828267	0	29	-1.0	-44.26	283.48	0.08	-44.18
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)S1	REAL250004828268	0	31	-1.0	-47.14	288.16	-1.19	-48.33
CSC1(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)CC1	REAL250004828269	0	28	-1.0	-48.20	287.89	0.65	-47.55
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828270	0	35	-1.0	-46.76	312.22	1.41	-45.35
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)S1	REAL250004828271	0	33	-1.0	-48.40	295.13	0.91	-47.49
CC1=NC=C(S(=O)(=O)[N-]C(=O)COC(F)F)S1	REAL250004828272	0	24	-1.0	-47.05	257.75	-1.56	-48.61
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)S1	REAL250004828273	0	26	-1.0	-49.85	269.81	-2.88	-52.73
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828274	0	30	-1.0	-48.92	286.74	0.92	-48.00
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)S1	REAL250004828275	0	24	-1.0	-46.58	256.95	-0.37	-46.95
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCCC(C)C)S1	REAL250004828276	0	35	-1.0	-46.76	315.49	1.53	-45.23
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)S1	REAL250004828277	0	23	-1.0	-52.07	256.05	-1.56	-53.63
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828278	0	29	-1.0	-51.57	294.02	0.28	-51.29
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828279	0	30	-1.0	-48.76	284.45	0.77	-47.99
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828280	0	30	-1.0	-47.39	282.62	0.29	-47.10
CC1=NC=C(S(=O)(=O)[N-]C(=O)CSC2CC2)S1	REAL250004828281	0	28	-1.0	-47.82	288.54	0.84	-46.98
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)S1	REAL250004828282	0	31	-1.0	-49.14	297.62	1.73	-47.41
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828283	0	33	-1.0	-48.14	303.02	0.99	-47.15
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828284	0	30	-1.0	-48.29	281.26	0.92	-47.37
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)S1	REAL250004828285	0	29	-1.0	-52.58	281.53	0.14	-52.44
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCCC#N)S1	REAL250004828286	0	27	-1.0	-50.34	275.80	-0.02	-50.36
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)S1	REAL250004828287	0	28	-1.0	-55.21	281.37	0.33	-54.88
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828288	0	33	-1.0	-49.66	304.55	0.23	-49.43
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)S1	REAL250004828289	0	27	-1.0	-58.10	274.92	-1.26	-59.36
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828290	0	33	-1.0	-48.69	308.24	1.70	-46.99
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)S1	REAL250004828291	0	23	-1.0	-47.97	257.21	-1.85	-49.82
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)S1	REAL250004828292	0	33	-1.0	-46.85	308.04	1.81	-45.04
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)S1	REAL250004828293	0	30	-1.0	-47.38	285.75	0.91	-46.47
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)S1	REAL250004828294	0	26	-1.0	-52.83	270.42	-2.74	-55.57
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)S1	REAL250004828295	0	27	-1.0	-49.90	270.20	0.60	-49.30
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828296	0	31	-1.0	-46.75	297.32	0.98	-45.77
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)S1	REAL250004828297	0	28	-1.0	-45.73	273.62	-1.99	-47.72
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)S1	REAL250004828298	0	30	-1.0	-47.13	292.92	0.81	-46.32
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)S1	REAL250004828299	0	33	-1.0	-48.97	297.40	1.15	-47.82
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)S1	REAL250004828300	0	28	-1.0	-53.31	283.58	-1.30	-54.61
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)S1	REAL250004828301	0	33	-1.0	-47.94	300.29	1.35	-46.59
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])S1	REAL250004828302	0	26	-1.0	-43.02	272.91	-0.16	-43.18
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)S1	REAL250004828303	0	32	-1.0	-49.18	290.29	1.45	-47.73
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)S1	REAL250004828304	0	28	-1.0	-49.50	276.40	0.95	-48.55
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)S1	REAL250004828305	0	27	-1.0	-47.58	274.56	0.34	-47.24
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)S1	REAL250004828306	0	28	-1.0	-48.91	278.91	0.77	-48.14
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)S1	REAL250004828307	0	27	-1.0	-44.58	269.86	0.23	-44.35
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828308	0	33	-1.0	-47.17	299.05	0.84	-46.33
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)S1	REAL250004828309	0	24	-1.0	-46.69	250.61	-0.47	-47.16
COC1(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)CC1	REAL250004828310	0	28	-1.0	-48.53	276.14	-1.62	-50.15
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)S1	REAL250004828311	0	29	-1.0	-45.60	280.47	-0.30	-45.90
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)S1	REAL250004828312	0	30	-1.0	-44.29	282.22	0.59	-43.70
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCCCC#N)S1	REAL250004828313	0	30	-1.0	-47.70	297.28	0.76	-46.94
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)S1	REAL250004828314	0	27	-1.0	-51.89	267.83	0.55	-51.34
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)S1	REAL250004828315	0	29	-1.0	-50.17	280.21	-1.32	-51.49
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828316	0	35	-1.0	-48.76	309.58	1.15	-47.61
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)S1	REAL250004828317	0	31	-1.0	-48.16	287.74	1.33	-46.83
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)S1	REAL250004828318	0	33	-1.0	-48.23	295.91	1.06	-47.17
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828319	0	30	-1.0	-48.76	289.61	0.84	-47.92
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828320	0	27	-1.0	-51.39	272.66	-0.33	-51.72
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828321	0	31	-1.0	-47.67	296.88	-1.76	-49.43
COC1CC(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)C1	REAL250004828322	0	31	-1.0	-47.70	293.54	-1.04	-48.74
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)CF)S1	REAL250004828323	0	26	-1.0	-42.45	259.96	-0.52	-42.97
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)S1	REAL250004828324	0	26	-1.0	-46.25	265.82	-4.70	-50.95
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)S1	REAL250004828325	0	29	-1.0	-47.57	279.95	-1.18	-48.75
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)S1	REAL250004828326	0	31	-1.0	-48.13	287.87	1.32	-46.81
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)S1	REAL250004828327	0	31	-1.0	-48.94	292.10	1.34	-47.60
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C)S1	REAL250004828328	0	26	-1.0	-45.07	267.55	-0.96	-46.03
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)S1	REAL250004828329	0	27	-1.0	-51.74	271.94	0.06	-51.68
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828330	0	33	-1.0	-51.04	301.73	0.15	-50.89
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)S1	REAL250004828331	0	25	-1.0	-53.15	261.94	-1.90	-55.05
COCC=CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828332	0	28	-1.0	-49.63	280.37	-1.66	-51.29
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)S1	REAL250004828333	0	25	-1.0	-43.75	274.61	-0.50	-44.25
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828334	0	26	-1.0	-53.75	266.79	-1.11	-54.86
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)S1	REAL250004828335	0	25	-1.0	-51.23	264.74	-3.33	-54.56
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)=C1	REAL250004828336	0	27	-1.0	-51.33	275.38	-0.32	-51.65
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)S1	REAL250004828337	0	27	-1.0	-48.91	270.21	-0.96	-49.87
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828338	0	35	-1.0	-47.08	309.74	2.00	-45.08
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)S1	REAL250004828339	0	32	-1.0	-50.91	308.88	2.44	-48.47
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828340	0	33	-1.0	-45.02	295.28	0.98	-44.04
CC1=NC=C(S(=O)(=O)[N-]C(=O)COC2CC2)S1	REAL250004828341	0	28	-1.0	-49.95	278.37	-0.17	-50.12
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)S1	REAL250004828342	0	31	-1.0	-50.94	290.36	-0.06	-51.00
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)S1	REAL250004828343	0	31	-1.0	-49.05	288.12	1.68	-47.37
C#CCSCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828344	0	26	-1.0	-49.02	283.74	0.55	-48.47
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)S1	REAL250004828345	0	25	-1.0	-57.87	262.53	-1.62	-59.49
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)S1	REAL250004828346	0	26	-1.0	-46.58	268.42	-0.92	-47.50
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)S1	REAL250004828347	0	31	-1.0	-50.81	289.40	1.26	-49.55
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)S1	REAL250004828348	0	31	-1.0	-48.96	288.89	1.00	-47.96
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828349	0	33	-1.0	-45.91	304.98	1.29	-44.62
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)S1	REAL250004828350	0	24	-1.0	-45.39	259.92	-0.90	-46.29
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)S1	REAL250004828351	0	31	-1.0	-48.06	288.42	1.01	-47.05
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828352	0	30	-1.0	-48.29	293.04	-2.99	-51.28
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)S1	REAL250004828353	0	33	-1.0	-46.92	302.89	1.39	-45.53
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)S1	REAL250004828354	0	27	-1.0	-46.93	266.79	0.07	-46.86
COC1(CC(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)CC1	REAL250004828355	0	31	-1.0	-51.06	294.09	0.34	-50.72
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)S1	REAL250004828356	0	27	-1.0	-49.07	271.92	0.29	-48.78
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)S1	REAL250004828357	0	29	-1.0	-42.89	278.86	-0.02	-42.91
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)S1	REAL250004828358	0	29	-1.0	-50.44	279.49	-0.05	-50.49
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)S1	REAL250004828359	0	30	-1.0	-45.86	287.98	0.85	-45.01
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828360	0	33	-1.0	-46.79	310.85	1.47	-45.32
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)S1	REAL250004828361	0	25	-1.0	-43.42	264.94	-0.10	-43.52
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])S1	REAL250004828362	0	28	-1.0	-48.65	284.03	-0.13	-48.78
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)S1	REAL250004828363	0	25	-1.0	-55.67	260.92	-0.22	-55.89
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828364	0	30	-1.0	-46.42	289.09	0.68	-45.74
CCC(C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1)C(C)C	REAL250004828365	0	35	-1.0	-46.02	303.85	1.85	-44.17
CC(=CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1)C(C)C	REAL250004828366	0	33	-1.0	-48.76	300.99	1.25	-47.51
CC(C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1)=C1CC1	REAL250004828367	0	28	-1.0	-50.76	278.32	1.02	-49.74
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)S1	REAL250004828368	0	27	-1.0	-45.56	266.77	0.07	-45.49
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828369	0	26	-1.0	-45.80	261.40	-0.49	-46.29
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)S1	REAL250004828370	0	33	-1.0	-49.49	294.16	0.96	-48.53
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828371	0	31	-1.0	-56.57	298.18	0.32	-56.25
C#CC1(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)CCCC1	REAL250004828372	0	32	-1.0	-49.87	301.62	1.50	-48.37
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)S1	REAL250004828373	0	31	-1.0	-45.70	295.20	0.60	-45.10
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)S1	REAL250004828374	0	29	-1.0	-49.02	278.09	-0.63	-49.65
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828375	0	31	-1.0	-51.92	296.09	1.91	-50.01
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)S1	REAL250004828376	0	27	-1.0	-47.88	271.11	-4.47	-52.35
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC2F)S1	REAL250004828377	0	24	-1.0	-44.04	250.74	-0.42	-44.46
CC1=NC=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)S1	REAL250004828378	0	25	-1.0	-48.24	263.76	-2.14	-50.38
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828379	0	33	-1.0	-46.85	306.72	1.44	-45.41
CC1=NC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)S1	REAL250004828380	0	28	-1.0	-49.10	278.99	0.89	-48.21
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)S1	REAL250004828381	0	30	-1.0	-45.61	292.98	1.05	-44.56
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)S1	REAL250004828382	0	26	-1.0	-46.27	265.86	-4.71	-50.98
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)S1	REAL250004828383	0	26	-1.0	-46.24	265.82	-4.71	-50.95
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828384	0	31	-1.0	-50.23	294.79	1.60	-48.63
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)S1	REAL250004828385	0	31	-1.0	-45.07	299.32	-0.49	-45.56
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)S1	REAL250004828386	0	30	-1.0	-45.68	283.25	0.55	-45.13
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828387	0	30	-1.0	-49.14	296.41	0.59	-48.55
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)S1	REAL250004828388	0	29	-1.0	-44.99	282.61	0.29	-44.70
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)S1	REAL250004828389	0	27	-1.0	-48.95	265.34	0.15	-48.80
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)S1	REAL250004828390	0	32	-1.0	-45.78	300.10	0.78	-45.00
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828391	0	27	-1.0	-45.04	284.76	0.55	-44.49
CCC(CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1)OC	REAL250004828392	0	33	-1.0	-48.30	302.13	-0.03	-48.33
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)S1	REAL250004828393	0	33	-1.0	-49.14	305.78	1.47	-47.67
CC1=NC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)S1	REAL250004828394	0	29	-1.0	-51.58	277.64	-1.39	-52.97
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)S1	REAL250004828395	0	31	-1.0	-47.65	287.44	1.11	-46.54
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)S1	REAL250004828396	0	29	-1.0	-47.56	284.07	-0.15	-47.71
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)S1	REAL250004828397	0	28	-1.0	-46.31	283.07	-0.31	-46.62
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)S1	REAL250004828398	0	30	-1.0	-41.08	290.91	0.08	-41.00
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)S1	REAL250004828399	0	30	-1.0	-45.11	287.61	0.67	-44.44
CCSCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828400	0	27	-1.0	-47.86	277.96	0.02	-47.84
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)S1	REAL250004828401	0	31	-1.0	-51.85	290.69	0.06	-51.79
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)S1	REAL250004828402	0	31	-1.0	-45.57	299.31	0.90	-44.67
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)S1	REAL250004828403	0	31	-1.0	-48.28	287.67	1.40	-46.88
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828404	0	31	-1.0	-49.24	303.28	1.51	-47.73
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)S1	REAL250004828405	0	31	-1.0	-47.63	289.47	1.22	-46.41
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCCCCF)S1	REAL250004828406	0	32	-1.0	-47.73	304.52	1.16	-46.57
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)S1	REAL250004828407	0	27	-1.0	-46.81	272.54	-1.66	-48.47
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)S1	REAL250004828408	0	28	-1.0	-51.67	279.00	0.76	-50.91
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)S1	REAL250004828409	0	29	-1.0	-49.14	278.12	-1.10	-50.24
C=CC1(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)CCC1	REAL250004828410	0	31	-1.0	-49.95	288.47	1.28	-48.67
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)S1	REAL250004828411	0	31	-1.0	-50.29	292.07	1.28	-49.01
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)S1	REAL250004828412	0	25	-1.0	-47.46	262.04	-0.86	-48.32
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828413	0	27	-1.0	-49.55	266.37	-1.21	-50.76
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)S1	REAL250004828414	0	31	-1.0	-48.71	286.42	1.23	-47.48
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)S1	REAL250004828415	0	29	-1.0	-55.01	288.40	-0.14	-55.15
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)S1	REAL250004828416	0	24	-1.0	-46.80	255.45	-0.32	-47.12
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)S1	REAL250004828417	0	24	-1.0	-46.90	255.45	-0.32	-47.22
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)S1	REAL250004828418	0	31	-1.0	-50.80	293.40	1.32	-49.48
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)S1	REAL250004828419	0	27	-1.0	-53.43	271.77	-0.03	-53.46
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)S1	REAL250004828420	0	30	-1.0	-46.54	286.45	0.76	-45.78
CC1=NC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)S1	REAL250004828421	0	29	-1.0	-46.93	277.66	-1.51	-48.44
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)S1	REAL250004828422	0	30	-1.0	-47.75	276.68	0.61	-47.14
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)S1	REAL250004828423	0	31	-1.0	-49.86	285.67	-1.36	-51.22
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)S1	REAL250004828424	0	27	-1.0	-46.89	270.97	0.46	-46.43
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)S1	REAL250004828425	0	27	-1.0	-40.88	282.28	-0.78	-41.66
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)S1	REAL250004828426	0	32	-1.0	-46.64	298.94	0.79	-45.85
CC1=NC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)S1	REAL250004828427	0	26	-1.0	-52.11	268.40	0.56	-51.55
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828428	0	26	-1.0	-50.96	273.79	-0.42	-51.38
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004828429	0	26	-1.0	-50.26	266.82	0.64	-49.62
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)S1	REAL250004828430	0	25	-1.0	-46.32	257.83	-4.72	-51.04
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)S1	REAL250004828431	0	32	-1.0	-50.37	290.99	1.63	-48.74
CC1=NC=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)S1	REAL250004828432	0	31	-1.0	-49.17	295.43	1.41	-47.76
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)=CN1C	REAL250004828433	0	31	-1.0	-58.19	299.42	1.07	-57.12
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)O1	REAL250004828434	0	26	-1.0	-48.70	270.19	-3.57	-52.27
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004828435	0	41	-1.0	-50.76	326.35	0.08	-50.68
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004828436	0	36	-1.0	-51.42	305.72	0.58	-50.84
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004828437	0	34	-1.0	-53.80	293.18	0.25	-53.55
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004828438	0	37	-1.0	-54.81	310.75	2.35	-52.46
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004828439	0	39	-1.0	-48.92	311.34	1.28	-47.64
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004828440	0	43	-1.0	-51.07	335.30	2.51	-48.56
CCCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828441	0	42	-1.0	-49.32	337.61	2.28	-47.04
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004828442	0	34	-1.0	-53.60	301.92	1.22	-52.38
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004828443	0	37	-1.0	-53.09	311.50	1.01	-52.08
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004828444	0	41	-1.0	-51.42	328.48	2.46	-48.96
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004828445	0	34	-1.0	-54.45	293.50	0.25	-54.20
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004828446	0	37	-1.0	-51.14	299.30	1.22	-49.92
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004828447	0	40	-1.0	-50.96	316.17	1.82	-49.14
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004828448	0	40	-1.0	-53.60	326.80	2.97	-50.63
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004828449	0	34	-1.0	-52.72	301.93	1.28	-51.44
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004828450	0	42	-1.0	-47.71	326.31	1.75	-45.96
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004828451	0	40	-1.0	-55.53	332.15	3.01	-52.52
CCOCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828452	0	37	-1.0	-52.04	307.69	0.17	-51.87
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004828453	0	37	-1.0	-51.50	302.59	1.21	-50.29
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004828454	0	42	-1.0	-49.53	333.69	2.01	-47.52
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004828455	0	37	-1.0	-53.17	315.15	0.04	-53.13
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004828456	0	41	-1.0	-50.44	327.13	2.38	-48.06
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004828457	0	35	-1.0	-52.35	317.00	1.01	-51.34
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004828458	0	38	-1.0	-55.08	314.82	2.20	-52.88
COC(=O)NCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828459	0	38	-1.0	-45.79	322.62	-2.95	-48.74
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004828460	0	37	-1.0	-51.67	314.74	0.96	-50.71
CCSCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828461	0	40	-1.0	-47.34	339.32	2.07	-45.27
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004828462	0	39	-1.0	-51.22	318.24	-0.78	-52.00
COCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828463	0	40	-1.0	-51.03	328.29	-0.21	-51.24
CCOC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828464	0	40	-1.0	-52.79	327.91	0.87	-51.92
CCOCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828465	0	43	-1.0	-51.00	350.14	0.75	-50.25
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004828466	0	43	-1.0	-47.81	348.93	0.73	-47.08
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004828467	0	38	-1.0	-59.34	316.10	0.80	-58.54
COC(C)(C)CCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004828468	0	41	-1.0	-52.54	339.37	1.75	-50.79
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004828469	0	40	-1.0	-54.95	332.16	3.03	-51.92
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004828470	0	43	-1.0	-50.29	336.32	2.54	-47.75
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC1C	REAL250004828471	0	37	-1.0	-51.45	305.01	1.41	-50.04
CCC(CC)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828472	0	42	-1.0	-49.27	327.64	2.53	-46.74
CCCCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828473	0	45	-1.0	-49.12	359.12	3.06	-46.06
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004828474	0	40	-1.0	-56.66	333.91	-1.72	-58.38
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004828475	0	41	-1.0	-55.59	329.21	0.96	-54.63
CCOC1CC1C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828476	0	41	-1.0	-49.43	339.21	0.63	-48.80
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004828477	0	40	-1.0	-48.19	332.36	-1.53	-49.72
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004828478	0	37	-1.0	-54.62	315.09	1.08	-53.54
C=CCSCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828479	0	38	-1.0	-50.55	330.46	1.83	-48.72
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004828480	0	37	-1.0	-54.17	311.05	0.90	-53.27
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004828481	0	40	-1.0	-58.82	329.38	-0.03	-58.85
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004828482	0	40	-1.0	-50.99	335.92	1.90	-49.09
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CSC	REAL250004828483	0	34	-1.0	-50.27	296.18	0.38	-49.89
CCC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828484	0	39	-1.0	-50.08	311.80	1.25	-48.83
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCSC	REAL250004828485	0	37	-1.0	-47.30	317.86	1.19	-46.11
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004828486	0	39	-1.0	-50.31	313.55	1.16	-49.15
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C	REAL250004828487	0	36	-1.0	-49.42	293.67	0.61	-48.81
CCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828488	0	39	-1.0	-49.42	316.11	1.50	-47.92
CCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828489	0	36	-1.0	-49.18	294.62	0.72	-48.46
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004828490	0	37	-1.0	-49.77	304.06	1.49	-48.28
CCCSCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828491	0	40	-1.0	-50.35	339.15	2.07	-48.28
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004828492	0	41	-1.0	-51.59	330.71	2.65	-48.94
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004828493	0	41	-1.0	-53.42	328.55	2.53	-50.89
COC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828494	0	37	-1.0	-52.32	306.06	-0.08	-52.40
CCOC(CC)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828495	0	43	-1.0	-51.85	348.94	1.73	-50.12
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828496	0	43	-1.0	-51.01	345.78	2.75	-48.26
COC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828497	0	37	-1.0	-52.32	306.06	-0.08	-52.40
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004828498	0	43	-1.0	-49.10	341.00	2.73	-46.37
COC(C)(C)CCS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004828499	0	40	-1.0	-52.37	327.96	0.91	-51.46
C=CCCOCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828500	0	41	-1.0	-51.62	342.00	1.53	-50.09
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004828501	0	38	-1.0	-46.41	313.66	-2.48	-48.89
CCCOCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828502	0	40	-1.0	-51.95	329.20	0.97	-50.98
COCCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828503	0	43	-1.0	-48.82	349.79	0.57	-48.25
CCC(OC)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828504	0	40	-1.0	-51.04	327.12	0.78	-50.26
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004828505	0	37	-1.0	-49.18	309.69	0.51	-48.67
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828506	0	42	-1.0	-51.21	327.78	1.64	-49.57
COC(C)CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828507	0	40	-1.0	-51.29	325.93	0.49	-50.80
CCCC(C)CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828508	0	45	-1.0	-48.94	351.07	2.70	-46.24
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004828509	0	41	-1.0	-48.60	326.30	0.11	-48.49
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004828510	0	33	-1.0	-56.40	296.47	-0.84	-57.24
CCC=C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828511	0	40	-1.0	-52.84	324.13	2.14	-50.70
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004828512	0	36	-1.0	-54.73	307.57	-2.41	-57.14
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004828513	0	43	-1.0	-52.10	335.51	2.35	-49.75
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004828514	0	33	-1.0	-54.69	288.01	-3.23	-57.92
COCC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828515	0	40	-1.0	-47.64	326.50	-0.29	-47.93
C=CCOCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828516	0	38	-1.0	-52.32	320.60	0.74	-51.58
CCCCOCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828517	0	43	-1.0	-51.77	350.69	1.75	-50.02
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004828518	0	40	-1.0	-47.67	336.26	1.75	-45.92
C=CCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828519	0	37	-1.0	-48.97	307.43	1.28	-47.69
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004828520	0	40	-1.0	-49.53	326.23	2.28	-47.25
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004828521	0	42	-1.0	-49.38	327.70	1.78	-47.60
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004828522	0	45	-1.0	-48.49	339.57	2.09	-46.40
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004828523	0	40	-1.0	-53.71	319.57	0.36	-53.35
CCCC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828524	0	42	-1.0	-50.30	333.29	2.01	-48.29
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004828525	0	45	-1.0	-49.82	349.85	2.40	-47.42
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004828526	0	38	-1.0	-50.29	308.66	1.72	-48.57
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004828527	0	41	-1.0	-49.55	327.33	-0.02	-49.57
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004828528	0	40	-1.0	-50.14	321.02	2.02	-48.12
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828529	0	45	-1.0	-47.89	340.54	2.23	-45.66
CCC=CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828530	0	37	-1.0	-51.76	307.79	1.33	-50.43
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)(C)OC)CC1	REAL250004828531	0	40	-1.0	-52.59	326.18	1.93	-50.66
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004828532	0	43	-1.0	-49.70	342.85	2.80	-46.90
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004828533	0	36	-1.0	-51.84	300.87	-0.19	-52.03
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004828534	0	40	-1.0	-49.63	323.61	2.07	-47.56
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)(C)OC)CCC1	REAL250004828535	0	43	-1.0	-52.87	336.86	2.25	-50.62
CCOCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828536	0	40	-1.0	-47.47	328.65	-0.01	-47.48
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004828537	0	40	-1.0	-51.96	318.48	1.75	-50.21
C=CCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828538	0	40	-1.0	-49.34	328.92	2.06	-47.28
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004828539	0	37	-1.0	-45.22	313.09	1.41	-43.81
CCCC1(C(=O)[N-]S(=O)(=O)CCC(C)(C)OC)CC1	REAL250004828540	0	43	-1.0	-53.07	347.52	2.69	-50.38
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004828541	0	38	-1.0	-53.53	311.17	1.86	-51.67
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004828542	0	38	-1.0	-59.40	319.92	1.88	-57.52
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004828543	0	38	-1.0	-53.27	312.30	1.94	-51.33
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004828544	0	41	-1.0	-53.29	327.83	0.11	-53.18
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)(C)OC)COC1	REAL250004828545	0	41	-1.0	-51.80	328.33	-0.14	-51.94
COCC(C)CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828546	0	43	-1.0	-50.22	344.28	0.39	-49.83
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828547	0	43	-1.0	-51.10	337.30	2.53	-48.57
CC=C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828548	0	37	-1.0	-52.90	303.55	1.32	-51.58
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004828549	0	41	-1.0	-52.20	330.95	2.66	-49.54
CCC(CC)CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828550	0	45	-1.0	-50.23	343.79	2.41	-47.82
CCC(=CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC)CC	REAL250004828551	0	43	-1.0	-50.91	342.88	2.68	-48.23
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004828552	0	43	-1.0	-53.10	338.97	2.31	-50.79
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004828553	0	38	-1.0	-46.18	317.90	1.53	-44.65
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004828554	0	40	-1.0	-51.11	320.84	1.89	-49.22
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004828555	0	37	-1.0	-51.51	303.34	1.42	-50.09
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C=CSC	REAL250004828556	0	35	-1.0	-50.78	308.77	0.86	-49.92
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004828557	0	40	-1.0	-50.79	320.24	1.89	-48.90
COCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828558	0	43	-1.0	-48.30	345.14	0.36	-47.94
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004828559	0	37	-1.0	-51.55	313.88	1.07	-50.48
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004828560	0	40	-1.0	-51.59	333.68	1.73	-49.86
CCC(SC)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828561	0	40	-1.0	-48.19	335.56	1.68	-46.51
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004828562	0	41	-1.0	-53.97	327.37	1.22	-52.75
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004828563	0	41	-1.0	-53.72	329.39	2.53	-51.19
CCC(C)OCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828564	0	43	-1.0	-52.72	348.73	1.71	-51.01
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004828565	0	40	-1.0	-50.74	320.23	1.89	-48.85
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004828566	0	38	-1.0	-52.52	310.08	-0.94	-53.46
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004828567	0	43	-1.0	-51.28	332.25	2.30	-48.98
COC(C)(C)CCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004828568	0	43	-1.0	-52.98	342.00	1.30	-51.68
C#CCCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828569	0	41	-1.0	-49.25	343.40	2.80	-46.45
COCC1(C(=O)[N-]S(=O)(=O)CCC(C)(C)OC)CC1	REAL250004828570	0	41	-1.0	-54.59	334.20	1.17	-53.42
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004828571	0	36	-1.0	-50.93	305.84	-2.47	-53.40
C#CCOCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828572	0	39	-1.0	-48.23	334.43	0.53	-47.70
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004828573	0	43	-1.0	-51.11	337.82	2.46	-48.65
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004828574	0	35	-1.0	-46.48	300.66	0.37	-46.11
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828575	0	45	-1.0	-52.05	343.71	2.12	-49.93
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004828576	0	39	-1.0	-52.47	317.81	0.14	-52.33
CC#CCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828577	0	41	-1.0	-51.75	343.72	2.97	-48.78
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004828578	0	41	-1.0	-48.01	326.59	-0.25	-48.26
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004828579	0	41	-1.0	-51.00	326.77	2.39	-48.61
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004828580	0	41	-1.0	-50.61	327.72	0.18	-50.43
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004828581	0	37	-1.0	-47.36	311.79	-2.37	-49.73
COC(C)CCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828582	0	43	-1.0	-50.62	347.83	0.56	-50.06
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828583	0	45	-1.0	-49.62	345.69	2.41	-47.21
C#CCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828584	0	38	-1.0	-50.89	321.89	2.02	-48.87
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004828585	0	40	-1.0	-49.44	324.04	1.95	-47.49
CCC(C)CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828586	0	42	-1.0	-49.16	329.57	1.95	-47.21
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004828587	0	37	-1.0	-51.52	305.02	1.41	-50.11
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004828588	0	37	-1.0	-54.77	315.39	1.08	-53.69
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004828589	0	37	-1.0	-57.07	312.21	-0.62	-57.69
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004828590	0	41	-1.0	-47.48	328.49	0.06	-47.42
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004828591	0	39	-1.0	-49.37	319.65	1.27	-48.10
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004828592	0	37	-1.0	-50.89	313.86	0.89	-50.00
COC(C(=O)[N-]S(=O)(=O)CCC(C)(C)OC)C(C)C	REAL250004828593	0	43	-1.0	-51.88	345.21	1.32	-50.56
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004828594	0	40	-1.0	-49.55	323.09	1.86	-47.69
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004828595	0	37	-1.0	-51.45	305.02	1.41	-50.04
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004828596	0	41	-1.0	-58.36	339.20	1.41	-56.95
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004828597	0	35	-1.0	-51.11	301.59	0.25	-50.86
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004828598	0	40	-1.0	-52.75	323.16	1.93	-50.82
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004828599	0	37	-1.0	-49.05	306.28	1.28	-47.77
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004828600	0	37	-1.0	-50.31	316.26	1.63	-48.68
CCCCC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828601	0	45	-1.0	-50.17	354.77	2.80	-47.37
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004828602	0	36	-1.0	-45.31	304.69	-0.89	-46.20
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004828603	0	43	-1.0	-52.33	335.17	1.02	-51.31
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004828604	0	33	-1.0	-52.47	297.19	-0.70	-53.17
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004828605	0	40	-1.0	-41.37	325.58	1.36	-40.01
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828606	0	43	-1.0	-54.29	338.10	1.02	-53.27
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004828607	0	36	-1.0	-48.43	307.28	0.99	-47.44
CC=C(CC)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828608	0	40	-1.0	-53.17	324.52	2.02	-51.15
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004828609	0	39	-1.0	-52.26	320.25	-0.62	-52.88
COC(C(=O)[N-]S(=O)(=O)CCC(C)(C)OC)C1CC1	REAL250004828610	0	41	-1.0	-53.32	333.37	1.50	-51.82
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004828611	0	41	-1.0	-49.62	327.83	0.06	-49.56
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004828612	0	38	-1.0	-49.85	328.13	1.80	-48.05
CCC(C)CCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828613	0	45	-1.0	-49.52	351.91	2.67	-46.85
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004828614	0	43	-1.0	-51.03	334.93	2.22	-48.81
COC(C)(C)CCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004828615	0	34	-1.0	-49.80	297.43	-0.44	-50.24
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004828616	0	36	-1.0	-52.45	309.50	-1.61	-54.06
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828617	0	40	-1.0	-51.69	326.41	2.17	-49.52
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004828618	0	34	-1.0	-48.96	296.63	0.89	-48.07
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004828619	0	45	-1.0	-49.48	355.19	2.78	-46.70
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004828620	0	33	-1.0	-54.63	295.74	-0.30	-54.93
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828621	0	39	-1.0	-54.71	333.70	1.42	-53.29
CCC(C)=CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828622	0	40	-1.0	-51.16	324.28	1.98	-49.18
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828623	0	40	-1.0	-50.03	322.31	1.55	-48.48
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004828624	0	38	-1.0	-50.73	328.23	2.08	-48.65
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004828625	0	41	-1.0	-51.97	337.32	2.98	-48.99
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828626	0	43	-1.0	-50.90	342.70	2.25	-48.65
CCC1CC1C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828627	0	40	-1.0	-50.83	320.95	2.12	-48.71
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004828628	0	37	-1.0	-52.94	315.46	1.24	-51.70
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004828629	0	38	-1.0	-57.17	321.09	1.54	-55.63
CCCC(OC)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828630	0	43	-1.0	-51.42	348.71	1.53	-49.89
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004828631	0	37	-1.0	-60.94	314.61	0.01	-60.93
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828632	0	43	-1.0	-51.57	347.91	2.95	-48.62
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004828633	0	33	-1.0	-51.01	296.89	-0.59	-51.60
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004828634	0	43	-1.0	-49.48	347.72	3.06	-46.42
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004828635	0	40	-1.0	-50.09	325.43	2.16	-47.93
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004828636	0	36	-1.0	-54.96	310.11	-1.46	-56.42
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004828637	0	37	-1.0	-53.18	309.86	1.87	-51.31
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828638	0	41	-1.0	-49.49	337.00	2.24	-47.25
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004828639	0	38	-1.0	-47.87	313.35	-0.75	-48.62
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004828640	0	40	-1.0	-49.47	332.61	2.07	-47.40
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004828641	0	43	-1.0	-51.70	337.08	2.40	-49.30
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004828642	0	43	-1.0	-50.53	339.97	2.58	-47.95
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004828643	0	36	-1.0	-45.13	312.59	1.09	-44.04
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004828644	0	38	-1.0	-51.92	316.08	2.21	-49.71
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004828645	0	37	-1.0	-50.10	314.24	1.59	-48.51
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004828646	0	38	-1.0	-51.16	318.60	2.01	-49.15
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004828647	0	37	-1.0	-55.60	308.02	1.51	-54.09
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828648	0	43	-1.0	-49.59	338.73	2.06	-47.53
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004828649	0	34	-1.0	-48.75	290.31	0.79	-47.96
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004828650	0	38	-1.0	-49.62	313.72	-0.03	-49.65
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004828651	0	39	-1.0	-48.81	319.89	0.91	-47.90
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004828652	0	40	-1.0	-54.01	323.70	2.14	-51.87
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004828653	0	40	-1.0	-49.94	336.98	2.01	-47.93
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004828654	0	37	-1.0	-54.11	307.53	1.82	-52.29
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004828655	0	39	-1.0	-52.71	319.90	-0.05	-52.76
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828656	0	45	-1.0	-51.47	349.27	2.41	-49.06
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004828657	0	41	-1.0	-50.55	325.60	2.50	-48.05
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004828658	0	43	-1.0	-52.25	336.56	2.17	-50.08
CCCC=CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828659	0	40	-1.0	-51.51	329.29	2.10	-49.41
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004828660	0	37	-1.0	-54.37	312.35	0.90	-53.47
COCC(OC)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828661	0	41	-1.0	-50.68	336.56	-0.64	-51.32
COC1CC(C(=O)[N-]S(=O)(=O)CCC(C)(C)OC)C1	REAL250004828662	0	41	-1.0	-50.39	333.22	0.22	-50.17
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004828663	0	36	-1.0	-44.68	299.64	0.73	-43.95
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004828664	0	36	-1.0	-48.75	305.55	-3.45	-52.20
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004828665	0	39	-1.0	-50.80	319.17	0.09	-50.71
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004828666	0	41	-1.0	-51.10	327.38	2.57	-48.53
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004828667	0	41	-1.0	-51.56	331.78	2.59	-48.97
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004828668	0	36	-1.0	-47.93	307.24	0.27	-47.66
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004828669	0	37	-1.0	-54.81	311.62	1.19	-53.62
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828670	0	43	-1.0	-54.22	341.42	1.29	-52.93
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004828671	0	35	-1.0	-55.20	301.63	-0.65	-55.85
COCC=CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828672	0	38	-1.0	-52.70	320.05	-0.40	-53.10
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004828673	0	36	-1.0	-55.94	306.48	0.15	-55.79
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004828674	0	35	-1.0	-53.98	304.43	-2.07	-56.05
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004828675	0	37	-1.0	-54.23	315.07	0.95	-53.28
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004828676	0	37	-1.0	-51.67	309.87	0.27	-51.40
CCCC(CC)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828677	0	45	-1.0	-49.49	349.14	3.28	-46.21
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828678	0	43	-1.0	-47.35	334.97	2.14	-45.21
COC(C)(C)CCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004828679	0	38	-1.0	-52.98	318.06	0.95	-52.03
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004828680	0	41	-1.0	-54.24	329.93	1.03	-53.21
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004828681	0	41	-1.0	-51.57	327.80	2.89	-48.68
C#CCSCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828682	0	36	-1.0	-51.79	323.42	1.80	-49.99
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004828683	0	35	-1.0	-60.59	302.22	-0.35	-60.94
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004828684	0	36	-1.0	-48.69	308.10	0.34	-48.35
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004828685	0	41	-1.0	-53.62	329.09	2.53	-51.09
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004828686	0	41	-1.0	-51.55	328.52	2.26	-49.29
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828687	0	43	-1.0	-48.20	342.99	2.47	-45.73
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004828688	0	34	-1.0	-47.71	299.61	0.36	-47.35
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004828689	0	41	-1.0	-50.73	328.28	2.24	-48.49
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828690	0	40	-1.0	-50.58	332.73	-1.74	-52.32
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004828691	0	43	-1.0	-49.73	342.57	2.64	-47.09
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004828692	0	37	-1.0	-54.52	304.28	1.32	-53.20
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004828693	0	41	-1.0	-53.63	333.78	1.44	-52.19
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004828694	0	37	-1.0	-51.78	311.60	1.54	-50.24
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004828695	0	39	-1.0	-45.18	318.54	1.24	-43.94
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004828696	0	39	-1.0	-53.47	319.19	1.10	-52.37
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004828697	0	40	-1.0	-52.39	327.56	2.10	-50.29
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828698	0	43	-1.0	-49.43	350.57	2.73	-46.70
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004828699	0	35	-1.0	-45.56	304.68	1.15	-44.41
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004828700	0	38	-1.0	-51.31	323.72	1.12	-50.19
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004828701	0	35	-1.0	-57.93	300.59	0.99	-56.94
C=C(C)CCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828702	0	40	-1.0	-49.12	329.04	1.94	-47.18
CCC(C(=O)[N-]S(=O)(=O)CCC(C)(C)OC)C(C)C	REAL250004828703	0	45	-1.0	-49.97	343.38	2.86	-47.11
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004828704	0	43	-1.0	-51.45	340.80	2.44	-49.01
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004828705	0	38	-1.0	-53.35	318.02	2.29	-51.06
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004828706	0	37	-1.0	-50.97	306.48	1.34	-49.63
CCC(F)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828707	0	36	-1.0	-48.46	301.08	0.76	-47.70
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004828708	0	43	-1.0	-51.56	335.06	2.10	-49.46
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004828709	0	39	-1.0	-51.43	317.78	0.58	-50.85
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004828710	0	37	-1.0	-50.16	310.80	-3.22	-53.38
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004828711	0	34	-1.0	-46.21	290.42	0.83	-45.38
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004828712	0	35	-1.0	-50.67	303.45	-0.88	-51.55
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004828713	0	43	-1.0	-49.54	346.41	2.69	-46.85
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004828714	0	38	-1.0	-52.10	318.69	2.14	-49.96
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004828715	0	40	-1.0	-48.81	332.99	2.32	-46.49
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004828716	0	36	-1.0	-48.71	305.51	-3.44	-52.15
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004828717	0	36	-1.0	-48.81	305.55	-3.45	-52.26
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004828718	0	41	-1.0	-53.30	334.48	2.86	-50.44
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004828719	0	41	-1.0	-47.56	339.01	0.77	-46.79
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004828720	0	40	-1.0	-57.06	323.32	1.82	-55.24
CCSC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828721	0	40	-1.0	-51.79	336.09	1.84	-49.95
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004828722	0	37	-1.0	-51.52	305.02	1.41	-50.11
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004828723	0	42	-1.0	-48.80	339.79	2.04	-46.76
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828724	0	37	-1.0	-47.56	324.45	1.81	-45.75
CCC(CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC)OC	REAL250004828725	0	43	-1.0	-50.84	341.82	1.13	-49.71
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004828726	0	43	-1.0	-51.98	345.49	2.73	-49.25
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004828727	0	39	-1.0	-53.45	317.25	-0.10	-53.55
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004828728	0	41	-1.0	-50.45	327.13	2.38	-48.07
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004828729	0	39	-1.0	-49.95	323.77	1.10	-48.85
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004828730	0	40	-1.0	-43.01	330.57	1.35	-41.66
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004828731	0	40	-1.0	-51.07	326.11	1.88	-49.19
CCSCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828732	0	37	-1.0	-50.71	317.64	1.27	-49.44
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004828733	0	41	-1.0	-54.54	330.50	1.20	-53.34
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004828734	0	41	-1.0	-51.05	326.71	2.63	-48.42
CCC=CC=CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828735	0	41	-1.0	-52.12	342.97	2.76	-49.36
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004828736	0	41	-1.0	-50.29	329.16	2.46	-47.83
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004828737	0	42	-1.0	-50.35	344.21	2.42	-47.93
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004828738	0	37	-1.0	-50.91	311.99	-0.52	-51.43
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004828739	0	38	-1.0	-54.36	318.70	2.04	-52.32
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004828740	0	39	-1.0	-51.85	317.81	0.14	-51.71
C=CC1(C(=O)[N-]S(=O)(=O)CCC(C)(C)OC)CCC1	REAL250004828741	0	41	-1.0	-52.61	328.18	2.53	-50.08
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004828742	0	41	-1.0	-53.06	331.74	2.55	-50.51
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004828743	0	35	-1.0	-50.36	301.72	0.27	-50.09
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828744	0	37	-1.0	-52.32	306.06	-0.08	-52.40
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004828745	0	41	-1.0	-52.08	322.41	2.34	-49.74
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004828746	0	34	-1.0	-48.61	296.64	0.89	-47.72
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004828747	0	34	-1.0	-48.99	296.64	0.89	-48.10
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004828748	0	41	-1.0	-53.64	333.07	2.60	-51.04
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004828749	0	37	-1.0	-55.75	311.48	1.17	-54.58
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004828750	0	40	-1.0	-48.91	325.55	2.01	-46.90
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004828751	0	39	-1.0	-49.15	317.40	-0.26	-49.41
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004828752	0	40	-1.0	-50.50	315.85	2.08	-48.42
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004828753	0	41	-1.0	-52.65	325.63	-0.13	-52.78
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004828754	0	37	-1.0	-48.87	310.65	1.65	-47.22
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004828755	0	42	-1.0	-49.39	338.66	2.04	-47.35
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004828756	0	36	-1.0	-54.48	308.10	1.81	-52.67
C#CCOCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828757	0	36	-1.0	-54.07	313.47	0.70	-53.37
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250004828758	0	36	-1.0	-52.51	306.50	1.86	-50.65
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004828759	0	35	-1.0	-48.15	298.02	-3.60	-51.75
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004828760	0	41	-1.0	-52.10	335.12	2.67	-49.43
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004828761	0	36	-1.0	-51.40	309.87	-2.30	-53.70
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C=N1	REAL250004828762	0	30	-1.0	-46.25	284.69	-1.84	-48.09
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=N1	REAL250004828763	0	28	-1.0	-48.67	272.13	-2.17	-50.84
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=N1	REAL250004828764	0	28	-1.0	-45.75	262.60	-1.67	-47.42
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C=N1	REAL250004828765	0	31	-1.0	-49.04	289.72	-0.06	-49.10
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=N1	REAL250004828766	0	33	-1.0	-44.00	290.31	-1.09	-45.09
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)C=N1	REAL250004828767	0	37	-1.0	-45.67	314.26	0.09	-45.58
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828768	0	36	-1.0	-44.18	316.58	-0.13	-44.31
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)C=N1	REAL250004828769	0	28	-1.0	-47.96	280.88	-1.21	-49.17
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)C=N1	REAL250004828770	0	31	-1.0	-47.84	290.47	-1.37	-49.21
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)C=N1	REAL250004828771	0	35	-1.0	-46.24	307.44	0.08	-46.16
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=N1	REAL250004828772	0	28	-1.0	-48.74	272.45	-2.18	-50.92
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=N1	REAL250004828773	0	31	-1.0	-45.69	278.79	-1.17	-46.86
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=N1	REAL250004828774	0	34	-1.0	-45.46	296.44	-0.57	-46.03
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C=N1	REAL250004828775	0	28	-1.0	-47.28	280.90	-1.14	-48.42
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=N1	REAL250004828776	0	36	-1.0	-42.97	305.28	-0.57	-43.54
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828777	0	31	-1.0	-46.69	286.66	-2.11	-48.80
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C=N1	REAL250004828778	0	31	-1.0	-46.34	281.78	-1.15	-47.49
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C=N1	REAL250004828779	0	36	-1.0	-44.36	312.65	-0.40	-44.76
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)C=N1	REAL250004828780	0	31	-1.0	-48.01	294.13	-2.39	-50.40
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C=N1	REAL250004828781	0	35	-1.0	-45.21	306.09	-0.02	-45.23
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)C=N1	REAL250004828782	0	32	-1.0	-49.09	293.79	-0.22	-49.31
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)SC)C=N1	REAL250004828783	0	31	-1.0	-46.34	293.69	-1.46	-47.80
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828784	0	34	-1.0	-45.87	307.26	-2.62	-48.49
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828785	0	34	-1.0	-47.36	306.88	-1.42	-48.78
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)C=N1	REAL250004828786	0	32	-1.0	-53.43	295.07	-1.60	-55.03
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)C=N1	REAL250004828787	0	37	-1.0	-45.08	315.28	0.18	-44.90
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=N1	REAL250004828788	0	31	-1.0	-46.26	283.98	-1.00	-47.26
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828789	0	36	-1.0	-44.30	306.89	0.07	-44.23
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)O2)C=N1	REAL250004828790	0	31	-1.0	-49.32	294.05	-1.36	-50.68
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)C=N1	REAL250004828791	0	31	-1.0	-49.03	290.02	-1.49	-50.52
COC1=CC=C(S(=O)(=O)[N-]C(=O)CSC)C=N1	REAL250004828792	0	28	-1.0	-45.26	275.15	-2.03	-47.29
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828793	0	33	-1.0	-44.90	290.76	-1.16	-46.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCSC)C=N1	REAL250004828794	0	31	-1.0	-42.40	296.82	-1.22	-43.62
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=N1	REAL250004828795	0	33	-1.0	-45.19	292.52	-1.26	-46.45
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=N1	REAL250004828796	0	30	-1.0	-44.46	272.63	-1.80	-46.26
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828797	0	33	-1.0	-44.26	295.08	-0.91	-45.17
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828798	0	30	-1.0	-44.14	273.58	-1.69	-45.83
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=N1	REAL250004828799	0	31	-1.0	-44.68	283.02	-0.92	-45.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C2CC2)C=N1	REAL250004828800	0	35	-1.0	-46.35	309.67	0.29	-46.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C=N1	REAL250004828801	0	35	-1.0	-47.92	307.52	0.15	-47.77
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=N1	REAL250004828802	0	31	-1.0	-46.99	285.03	-2.37	-49.36
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828803	0	37	-1.0	-46.01	324.60	0.39	-45.62
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=N1	REAL250004828804	0	31	-1.0	-46.99	285.03	-2.37	-49.36
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)C=N1	REAL250004828805	0	37	-1.0	-44.06	319.98	0.36	-43.70
COC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)C)C=N1	REAL250004828806	0	34	-1.0	-46.99	306.93	-1.38	-48.37
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C=N1	REAL250004828807	0	32	-1.0	-42.04	292.61	-4.89	-46.93
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828808	0	34	-1.0	-46.60	308.16	-1.31	-47.91
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828809	0	34	-1.0	-47.25	301.70	-1.69	-48.94
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)C=N1	REAL250004828810	0	31	-1.0	-43.61	288.66	-1.91	-45.52
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828811	0	36	-1.0	-45.93	306.74	-0.78	-46.71
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)OC)C=N1	REAL250004828812	0	34	-1.0	-46.17	304.89	-1.84	-48.01
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)C=N1	REAL250004828813	0	27	-1.0	-51.15	275.42	-3.27	-54.42
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828814	0	34	-1.0	-47.34	303.10	-0.28	-47.62
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)C=N1	REAL250004828815	0	30	-1.0	-49.98	284.96	-4.83	-54.81
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)C=N1	REAL250004828816	0	37	-1.0	-46.68	314.48	-0.07	-46.75
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=N1	REAL250004828817	0	27	-1.0	-49.92	266.96	-5.66	-55.58
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828818	0	34	-1.0	-42.68	305.47	-2.70	-45.38
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828819	0	32	-1.0	-46.96	299.56	-1.54	-48.50
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828820	0	31	-1.0	-43.93	286.39	-1.13	-45.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=N1	REAL250004828821	0	34	-1.0	-44.25	305.20	-0.13	-44.38
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C=N1	REAL250004828822	0	36	-1.0	-44.37	306.66	-0.60	-44.97
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)OC)C=N1	REAL250004828823	0	34	-1.0	-48.16	298.53	-1.93	-50.09
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828824	0	36	-1.0	-45.03	312.26	-0.40	-45.43
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=N1	REAL250004828825	0	32	-1.0	-45.03	287.61	-0.68	-45.71
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=N1	REAL250004828826	0	34	-1.0	-45.07	299.98	-0.39	-45.46
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828827	0	31	-1.0	-46.46	286.76	-1.10	-47.56
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)N=C2)CC1	REAL250004828828	0	34	-1.0	-47.34	305.14	-0.48	-47.82
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)C=N1	REAL250004828829	0	37	-1.0	-44.46	321.81	0.39	-44.07
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=N1	REAL250004828830	0	30	-1.0	-46.73	279.84	-2.59	-49.32
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=N1	REAL250004828831	0	34	-1.0	-44.64	302.57	-0.33	-44.97
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)N=C2)CCC1	REAL250004828832	0	37	-1.0	-47.51	315.82	-0.16	-47.67
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828833	0	34	-1.0	-42.58	307.61	-2.42	-45.00
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=N1	REAL250004828834	0	34	-1.0	-46.62	297.45	-0.65	-47.27
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828835	0	34	-1.0	-44.27	307.89	-0.35	-44.62
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)N=C2)CC1	REAL250004828836	0	37	-1.0	-47.80	326.49	0.27	-47.53
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=N1	REAL250004828837	0	32	-1.0	-48.07	290.13	-0.57	-48.64
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)C=N1	REAL250004828838	0	32	-1.0	-53.66	298.89	-0.56	-54.22
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=N1	REAL250004828839	0	32	-1.0	-48.01	291.26	-0.46	-48.47
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828840	0	37	-1.0	-45.93	316.26	0.18	-45.75
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828841	0	31	-1.0	-47.50	282.52	-1.09	-48.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C=N1	REAL250004828842	0	35	-1.0	-46.93	309.91	0.26	-46.67
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1)CC	REAL250004828843	0	37	-1.0	-45.84	321.86	0.34	-45.50
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)C=N1	REAL250004828844	0	37	-1.0	-47.39	316.31	-0.00	-47.39
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=N1	REAL250004828845	0	34	-1.0	-45.55	298.54	-0.58	-46.13
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=N1	REAL250004828846	0	31	-1.0	-46.35	282.29	-1.00	-47.35
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=CSC)C=N1	REAL250004828847	0	29	-1.0	-45.48	287.74	-1.55	-47.03
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=N1	REAL250004828848	0	34	-1.0	-45.71	299.19	-0.46	-46.17
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C=N1	REAL250004828849	0	31	-1.0	-46.63	292.84	-1.34	-47.97
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)C=N1	REAL250004828850	0	35	-1.0	-47.71	306.38	0.10	-47.61
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=N1	REAL250004828851	0	34	-1.0	-45.72	299.20	-0.46	-46.18
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=N1	REAL250004828852	0	32	-1.0	-42.33	289.23	-3.34	-45.67
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)C=N1	REAL250004828853	0	37	-1.0	-46.55	315.88	0.03	-46.52
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828854	0	35	-1.0	-44.36	322.36	0.39	-43.97
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)C=N1	REAL250004828855	0	30	-1.0	-46.05	284.80	-4.86	-50.91
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828856	0	33	-1.0	-43.51	313.40	-1.88	-45.39
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)C=N1	REAL250004828857	0	37	-1.0	-45.69	316.68	0.04	-45.65
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C=N1	REAL250004828858	0	29	-1.0	-41.41	279.62	-2.05	-43.46
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C=N1	REAL250004828859	0	33	-1.0	-46.91	296.79	-2.26	-49.17
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828860	0	35	-1.0	-46.70	322.69	0.56	-46.14
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C=N1	REAL250004828861	0	35	-1.0	-45.86	305.71	-0.02	-45.88
COC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(C)=O)C=N1	REAL250004828862	0	31	-1.0	-42.89	290.46	-4.76	-47.65
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828863	0	32	-1.0	-45.77	300.86	-0.39	-46.16
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=N1	REAL250004828864	0	34	-1.0	-44.53	303.01	-0.43	-44.96
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828865	0	36	-1.0	-44.06	308.54	-0.42	-44.48
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004828866	0	31	-1.0	-46.24	283.97	-1.00	-47.24
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C)=C2)C=N1	REAL250004828867	0	31	-1.0	-48.84	294.37	-1.35	-50.19
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C=N1	REAL250004828868	0	31	-1.0	-52.13	291.15	-3.02	-55.15
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)C=N1	REAL250004828869	0	33	-1.0	-42.45	294.56	-1.06	-43.51
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C=N1	REAL250004828870	0	31	-1.0	-46.05	292.83	-1.52	-47.57
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=N1	REAL250004828871	0	31	-1.0	-46.25	283.97	-1.00	-47.25
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C=N1	REAL250004828872	0	29	-1.0	-46.29	280.56	-2.15	-48.44
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C=N1	REAL250004828873	0	31	-1.0	-44.50	285.27	-1.14	-45.64
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)C=N1	REAL250004828874	0	30	-1.0	-39.96	283.66	-3.32	-43.28
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)C=N1	REAL250004828875	0	27	-1.0	-47.60	276.16	-3.13	-50.73
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C=N1	REAL250004828876	0	34	-1.0	-37.29	304.57	-0.96	-38.25
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)F)C=N1	REAL250004828877	0	30	-1.0	-43.50	286.24	-1.42	-44.92
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828878	0	34	-1.0	-47.73	303.49	-0.40	-48.13
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)C=N1	REAL250004828879	0	37	-1.0	-45.82	313.77	-0.24	-46.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)COC(F)F)C=N1	REAL250004828880	0	28	-1.0	-45.00	276.40	-2.72	-47.72
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)C=N1	REAL250004828881	0	30	-1.0	-47.39	288.46	-4.04	-51.43
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828882	0	34	-1.0	-46.33	305.39	-0.24	-46.57
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C=N1	REAL250004828883	0	28	-1.0	-43.92	275.59	-1.52	-45.44
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)C=N1	REAL250004828884	0	27	-1.0	-49.51	274.70	-2.73	-52.24
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828885	0	33	-1.0	-49.20	312.67	-0.88	-50.08
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828886	0	34	-1.0	-46.19	303.10	-0.38	-46.57
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828887	0	34	-1.0	-44.96	301.28	-0.87	-45.83
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C=N1	REAL250004828888	0	35	-1.0	-46.64	316.27	0.57	-46.07
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828889	0	37	-1.0	-45.55	321.68	-0.17	-45.72
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828890	0	34	-1.0	-45.73	299.90	-0.23	-45.96
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=N1	REAL250004828891	0	31	-1.0	-48.01	294.43	-1.18	-49.19
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)C=N1	REAL250004828892	0	32	-1.0	-52.36	300.06	-0.83	-53.19
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)C=N1	REAL250004828893	0	31	-1.0	-55.40	293.58	-2.41	-57.81
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828894	0	37	-1.0	-46.28	326.87	0.54	-45.74
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)C=N1	REAL250004828895	0	27	-1.0	-45.63	275.87	-3.01	-48.64
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)C=N1	REAL250004828896	0	37	-1.0	-44.36	326.70	0.65	-43.71
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=N1	REAL250004828897	0	34	-1.0	-44.93	304.39	-0.25	-45.18
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)C=N1	REAL250004828898	0	30	-1.0	-50.37	289.08	-3.89	-54.26
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)C=N1	REAL250004828899	0	31	-1.0	-47.33	288.82	-0.56	-47.89
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828900	0	35	-1.0	-44.17	315.98	-0.18	-44.35
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)C=N1	REAL250004828901	0	37	-1.0	-46.36	316.04	-0.01	-46.37
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)C=N1	REAL250004828902	0	37	-1.0	-45.35	318.94	0.19	-45.16
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=N1	REAL250004828903	0	32	-1.0	-46.75	295.04	-0.21	-46.96
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C=N1	REAL250004828904	0	31	-1.0	-50.29	286.99	-0.90	-51.19
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828905	0	37	-1.0	-44.71	317.70	-0.32	-45.03
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=N1	REAL250004828906	0	28	-1.0	-44.23	269.26	-1.63	-45.86
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(OC)CC2)C=N1	REAL250004828907	0	32	-1.0	-46.04	294.78	-2.78	-48.82
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C=N1	REAL250004828908	0	33	-1.0	-43.07	299.10	-1.47	-44.54
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC#N)C=N1	REAL250004828909	0	34	-1.0	-45.34	315.94	-0.40	-45.74
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C=N1	REAL250004828910	0	31	-1.0	-42.35	287.04	-0.92	-43.27
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C=N1	REAL250004828911	0	33	-1.0	-47.43	298.87	-2.48	-49.91
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)C=N1	REAL250004828912	0	35	-1.0	-46.23	305.35	0.14	-46.09
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)C=N1	REAL250004828913	0	37	-1.0	-45.55	314.57	-0.08	-45.63
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828914	0	34	-1.0	-46.23	308.26	-0.32	-46.55
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2C)C=N1	REAL250004828915	0	31	-1.0	-48.72	291.32	-1.49	-50.21
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=N1	REAL250004828916	0	30	-1.0	-40.08	278.43	-1.68	-41.76
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C=N1	REAL250004828917	0	33	-1.0	-45.78	298.23	-2.28	-48.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C=N1	REAL250004828918	0	35	-1.0	-45.63	306.52	0.16	-45.47
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C=N1	REAL250004828919	0	35	-1.0	-45.48	311.17	0.22	-45.26
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C)C=N1	REAL250004828920	0	30	-1.0	-42.68	286.20	-2.11	-44.79
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C=N1	REAL250004828921	0	29	-1.0	-50.40	280.58	-3.06	-53.46
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828922	0	32	-1.0	-47.38	299.02	-2.82	-50.20
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)C=N1	REAL250004828923	0	30	-1.0	-50.97	285.44	-2.27	-53.24
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)C=N1	REAL250004828924	0	29	-1.0	-48.90	283.38	-4.49	-53.39
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CO2)C=N1	REAL250004828925	0	31	-1.0	-48.85	294.04	-1.49	-50.34
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)C=N1	REAL250004828926	0	31	-1.0	-46.34	288.83	-2.11	-48.45
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828927	0	37	-1.0	-42.53	313.94	-0.17	-42.70
COC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=N1	REAL250004828928	0	32	-1.0	-47.58	297.03	-1.33	-48.91
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C=N1	REAL250004828929	0	35	-1.0	-46.50	306.76	0.53	-45.97
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C=N1	REAL250004828930	0	29	-1.0	-55.03	281.19	-2.77	-57.80
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)C=N1	REAL250004828931	0	30	-1.0	-44.11	287.08	-2.07	-46.18
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C=N1	REAL250004828932	0	35	-1.0	-48.21	308.06	0.10	-48.11
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)C=N1	REAL250004828933	0	35	-1.0	-45.67	307.54	-0.16	-45.83
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828934	0	37	-1.0	-43.48	323.63	0.14	-43.34
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)C=N1	REAL250004828935	0	35	-1.0	-45.66	307.24	-0.16	-45.82
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)C=N1	REAL250004828936	0	37	-1.0	-44.44	321.54	0.23	-44.21
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C=N1	REAL250004828937	0	31	-1.0	-49.32	283.25	-1.06	-50.38
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=N1	REAL250004828938	0	31	-1.0	-48.40	290.62	-0.87	-49.27
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)C=N1	REAL250004828939	0	33	-1.0	-40.44	297.51	-1.18	-41.62
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)C=N1	REAL250004828940	0	33	-1.0	-47.86	298.14	-1.20	-49.06
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828941	0	37	-1.0	-44.34	329.51	0.31	-44.03
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=N1	REAL250004828942	0	29	-1.0	-41.02	283.59	-1.25	-42.27
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=N1	REAL250004828943	0	29	-1.0	-53.08	279.57	-1.38	-54.46
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828944	0	34	-1.0	-44.02	308.01	-0.47	-44.49
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C(C)C)C=N1	REAL250004828945	0	37	-1.0	-46.24	319.65	0.09	-46.15
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)C=N1	REAL250004828946	0	32	-1.0	-48.01	296.98	-0.14	-48.15
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C=N1	REAL250004828947	0	31	-1.0	-43.05	285.43	-1.08	-44.13
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828948	0	30	-1.0	-43.35	280.05	-1.65	-45.00
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)C=N1	REAL250004828949	0	37	-1.0	-46.98	312.80	-0.20	-47.18
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)C=N1	REAL250004828950	0	33	-1.0	-46.32	296.74	-1.79	-48.11
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C=N1	REAL250004828951	0	31	-1.0	-45.63	289.77	-5.63	-51.26
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=N1	REAL250004828952	0	28	-1.0	-49.59	268.80	-1.62	-51.21
COC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)C=N1	REAL250004828953	0	29	-1.0	-45.85	282.40	-3.30	-49.15
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC=C(C)C)C=N1	REAL250004828954	0	37	-1.0	-44.40	325.79	0.31	-44.09
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=N1	REAL250004828955	0	32	-1.0	-46.64	297.64	-0.28	-46.92
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)=CC2CC2)C=N1	REAL250004828956	0	35	-1.0	-47.66	313.43	0.43	-47.23
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004828957	0	31	-1.0	-46.24	283.97	-1.00	-47.24
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)C=N1	REAL250004828958	0	37	-1.0	-46.54	324.44	0.31	-46.23
COC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C=N1	REAL250004828959	0	33	-1.0	-48.80	296.25	-2.52	-51.32
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C=N1	REAL250004828960	0	35	-1.0	-45.15	306.08	-0.04	-45.19
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C=N1	REAL250004828961	0	33	-1.0	-45.16	302.72	-1.31	-46.47
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C=N1	REAL250004828962	0	34	-1.0	-38.67	309.56	-1.07	-39.74
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828963	0	31	-1.0	-45.56	296.61	-1.13	-46.69
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C=N1	REAL250004828964	0	35	-1.0	-45.85	305.86	0.24	-45.61
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828965	0	35	-1.0	-46.73	321.94	0.35	-46.38
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)C=N1	REAL250004828966	0	35	-1.0	-45.14	308.12	0.06	-45.08
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)C=N1	REAL250004828967	0	33	-1.0	-46.62	296.77	-2.26	-48.88
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)N=C2)CCC1	REAL250004828968	0	35	-1.0	-47.56	307.19	0.12	-47.44
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)C=N1	REAL250004828969	0	35	-1.0	-47.67	310.71	0.12	-47.55
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)C=N1	REAL250004828970	0	31	-1.0	-46.94	285.02	-2.37	-49.31
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C=N1	REAL250004828971	0	35	-1.0	-46.12	305.08	0.07	-46.05
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C=N1	REAL250004828972	0	28	-1.0	-44.46	274.09	-1.48	-45.94
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C=N1	REAL250004828973	0	28	-1.0	-44.54	274.10	-1.47	-46.01
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)C=N1	REAL250004828974	0	35	-1.0	-48.23	312.01	0.16	-48.07
COC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C=N1	REAL250004828975	0	33	-1.0	-44.44	296.47	-2.67	-47.11
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=N1	REAL250004828976	0	34	-1.0	-47.05	303.47	-0.36	-47.41
COC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)C=N1	REAL250004828977	0	30	-1.0	-49.85	287.05	-0.60	-50.45
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828978	0	30	-1.0	-48.70	292.45	-1.58	-50.28
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004828979	0	30	-1.0	-47.62	285.46	-0.51	-48.13
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=N1	REAL250004828980	0	29	-1.0	-44.27	276.56	-6.10	-50.37
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)C=N1	REAL250004828981	0	35	-1.0	-46.59	314.07	0.25	-46.34
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)C=N1	REAL250004828982	0	30	-1.0	-46.27	288.84	-4.72	-50.99
CC(=O)[N-]S(=O)(=O)C1=CC=C2C(=O)N(C)C(=O)C2=C1	REAL250004828983	0	28	-1.0	-44.46	270.25	-0.69	-45.15
CCC(=O)[N-]S(=O)(=O)C1=CC=C2C(=O)N(C)C(=O)C2=C1	REAL250004828984	0	31	-1.0	-44.68	290.53	0.13	-44.55
CCCCCCOCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004828985	0	37	-1.0	-55.15	327.35	0.58	-54.57
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C(Cl)O1	REAL250004828986	0	22	-1.0	-52.50	243.89	-2.01	-54.51
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004828987	0	29	-1.0	-59.98	280.42	-1.58	-61.56
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004828988	0	28	-1.0	-52.01	278.18	-0.19	-52.20
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCOCC1	REAL250004828989	0	29	-1.0	-54.24	260.01	-2.78	-57.02
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C(F)C(F)=C1	REAL250004828990	0	25	-1.0	-49.25	257.11	-0.39	-49.64
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1F	REAL250004828991	0	29	-1.0	-54.25	280.04	-1.12	-55.37
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004828992	0	28	-1.0	-57.58	275.70	-0.25	-57.83
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004828993	0	29	-1.0	-57.53	281.28	-0.41	-57.94
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004828994	0	26	-1.0	-55.15	265.26	-0.13	-55.28
O=C(CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004828995	0	28	-1.0	-53.20	273.21	0.14	-53.06
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004828996	0	34	-1.0	-53.92	286.63	0.36	-53.56
O=C(CC1=CC=CC=C1Cl)[N-]S(=O)(=O)C1=NNC=C1	REAL250004828997	0	28	-1.0	-55.43	280.70	0.50	-54.93
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004828998	0	32	-1.0	-56.09	297.12	0.67	-55.42
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC(F)=CC(F)=C1	REAL250004828999	0	25	-1.0	-49.68	257.41	-0.39	-50.07
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829000	0	32	-1.0	-58.50	295.12	-0.57	-59.07
O=C(CN1CCSC1=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829001	0	27	-1.0	-60.06	270.67	-2.57	-62.63
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C(C)S1	REAL250004829002	0	28	-1.0	-56.92	275.57	-0.07	-56.99
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829003	0	31	-1.0	-54.67	288.20	0.75	-53.92
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1F	REAL250004829004	0	28	-1.0	-55.64	271.11	0.20	-55.44
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC=C1C	REAL250004829005	0	32	-1.0	-57.41	293.95	-0.48	-57.89
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829006	0	28	-1.0	-52.07	271.52	-3.80	-55.87
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829007	0	31	-1.0	-54.05	292.34	-0.18	-54.23
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2CCC1C2	REAL250004829008	0	32	-1.0	-55.98	272.62	-0.07	-56.05
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1Cl	REAL250004829009	0	25	-1.0	-57.74	256.95	-0.00	-57.74
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C(F)C=C1	REAL250004829010	0	25	-1.0	-51.88	250.82	-0.44	-52.32
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C(Cl)C=C1	REAL250004829011	0	25	-1.0	-52.13	261.14	0.01	-52.12
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CN=C1	REAL250004829012	0	24	-1.0	-54.75	239.39	-2.30	-57.05
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829013	0	25	-1.0	-53.14	257.02	-0.81	-53.95
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C([N+](=O)[O-])C=C1	REAL250004829014	0	27	-1.0	-47.99	272.59	0.16	-47.83
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)SC=C1	REAL250004829015	0	25	-1.0	-55.99	252.51	-0.91	-56.90
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004829016	0	25	-1.0	-56.79	257.44	-0.80	-57.59
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC(Cl)=C1	REAL250004829017	0	25	-1.0	-54.96	261.15	-0.00	-54.96
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829018	0	26	-1.0	-57.06	259.36	-1.23	-58.29
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829019	0	29	-1.0	-56.27	273.83	-1.20	-57.47
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1F	REAL250004829020	0	25	-1.0	-61.78	248.97	-0.44	-62.22
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004829021	0	25	-1.0	-57.90	244.42	-0.51	-58.41
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829022	0	31	-1.0	-53.40	288.19	0.88	-52.52
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCCC1	REAL250004829023	0	31	-1.0	-54.57	268.95	-0.36	-54.93
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829024	0	34	-1.0	-57.29	304.57	1.41	-55.88
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CSC=C1	REAL250004829025	0	22	-1.0	-56.69	235.59	-1.66	-58.35
O=C(CCC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829026	0	31	-1.0	-51.00	294.60	0.95	-50.05
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(F)=C1	REAL250004829027	0	29	-1.0	-59.23	278.53	-1.15	-60.38
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CO1	REAL250004829028	0	25	-1.0	-56.79	245.33	-1.83	-58.62
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829029	0	29	-1.0	-54.83	262.14	-0.37	-55.20
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829030	0	32	-1.0	-59.75	299.48	-0.79	-60.54
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC2=C(N1)SC=C2	REAL250004829031	0	26	-1.0	-54.36	268.01	-1.71	-56.07
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829032	0	26	-1.0	-54.26	265.54	-0.14	-54.40
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1(C)C	REAL250004829033	0	38	-1.0	-56.48	331.20	1.59	-54.89
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829034	0	34	-1.0	-53.60	309.60	1.55	-52.05
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829035	0	29	-1.0	-59.62	273.90	-1.21	-60.83
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829036	0	32	-1.0	-54.42	296.47	-0.64	-55.06
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C2OCOC2=C1	REAL250004829037	0	28	-1.0	-55.04	270.44	-1.83	-56.87
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829038	0	26	-1.0	-51.42	265.22	-0.12	-51.54
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829039	0	28	-1.0	-57.05	260.47	0.16	-56.89
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829040	0	31	-1.0	-57.71	281.85	0.82	-56.89
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829041	0	31	-1.0	-59.18	287.39	0.79	-58.39
O=C(CC1=CC=C(Cl)C=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829042	0	28	-1.0	-51.09	283.52	0.59	-50.50
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829043	0	34	-1.0	-53.27	292.49	0.47	-52.80
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829044	0	32	-1.0	-56.02	295.68	-0.26	-56.28
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC(F)=C1	REAL250004829045	0	25	-1.0	-55.44	250.83	-0.45	-55.89
O=C(CC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829046	0	28	-1.0	-51.20	273.20	0.14	-51.06
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CS1	REAL250004829047	0	22	-1.0	-55.95	235.77	-1.60	-57.55
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C(F)C=C1F	REAL250004829048	0	25	-1.0	-54.46	255.53	-0.38	-54.84
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1C	REAL250004829049	0	34	-1.0	-55.63	305.21	1.28	-54.35
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829050	0	34	-1.0	-58.14	307.66	-1.18	-59.32
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=NN1C	REAL250004829051	0	28	-1.0	-57.15	264.35	-2.36	-59.51
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829052	0	34	-1.0	-53.94	310.87	-0.90	-54.84
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829053	0	31	-1.0	-51.04	290.43	-2.13	-53.17
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829054	0	27	-1.0	-61.78	261.86	-1.81	-63.59
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C2N=CC=CN2N=C1	REAL250004829055	0	27	-1.0	-70.06	268.12	-1.67	-71.73
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829056	0	31	-1.0	-57.56	287.30	0.93	-56.63
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(C)=C1	REAL250004829057	0	31	-1.0	-57.22	281.84	0.83	-56.39
O=C(CC1=CC=CC=C1F)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829058	0	28	-1.0	-57.69	272.22	0.11	-57.58
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829059	0	32	-1.0	-56.51	295.79	0.71	-55.80
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829060	0	28	-1.0	-58.41	265.82	0.15	-58.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1C	REAL250004829061	0	31	-1.0	-59.18	282.79	0.69	-58.49
O=C(CSC1=CC=NC=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829062	0	28	-1.0	-52.05	280.44	-1.23	-53.28
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829063	0	32	-1.0	-57.03	293.58	0.54	-56.49
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829064	0	32	-1.0	-56.24	296.30	-0.63	-56.87
O=C(CCC1CCCCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829065	0	37	-1.0	-53.02	308.97	1.05	-51.97
O=C(CCCC1=CC=CS1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829066	0	31	-1.0	-53.97	299.92	0.75	-53.22
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004829067	0	31	-1.0	-57.49	297.24	0.54	-56.95
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829068	0	31	-1.0	-57.75	296.28	0.48	-57.27
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004829069	0	27	-1.0	-54.85	269.52	-2.12	-56.97
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829070	0	25	-1.0	-56.48	248.83	-2.84	-59.32
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004829071	0	27	-1.0	-53.30	279.60	-1.03	-54.33
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC=CCC1	REAL250004829072	0	29	-1.0	-53.87	260.81	-0.48	-54.35
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C(C)O1	REAL250004829073	0	28	-1.0	-56.94	267.07	-0.99	-57.93
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829074	0	32	-1.0	-56.94	294.43	1.10	-55.84
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829075	0	32	-1.0	-56.57	297.12	0.67	-55.90
O=C(COC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829076	0	29	-1.0	-53.13	282.12	0.05	-53.08
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C(Cl)S1	REAL250004829077	0	22	-1.0	-51.36	252.62	-0.96	-52.32
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829078	0	32	-1.0	-56.34	298.13	1.25	-55.09
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829079	0	31	-1.0	-54.88	283.55	0.56	-54.32
O=C(CN1C=CC=CC1=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829080	0	28	-1.0	-64.11	270.96	-1.30	-65.41
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C2CCCC2=C1	REAL250004829081	0	32	-1.0	-59.25	289.95	1.40	-57.85
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829082	0	33	-1.0	-51.89	305.32	-0.36	-52.25
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829083	0	32	-1.0	-57.54	299.48	-0.78	-58.32
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829084	0	29	-1.0	-58.17	278.90	-3.73	-61.90
O=C(CCC1=CC=CC=C1F)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829085	0	31	-1.0	-56.02	293.76	0.91	-55.11
N#CCSCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829086	0	23	-1.0	-56.00	250.66	-1.84	-57.84
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC2=CC=CC=C2O1	REAL250004829087	0	28	-1.0	-58.40	273.90	-0.24	-58.64
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004829088	0	34	-1.0	-53.01	301.63	1.32	-51.69
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829089	0	26	-1.0	-57.89	248.48	-0.66	-58.55
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC2=C(CCC2)S1	REAL250004829090	0	29	-1.0	-57.93	281.65	0.42	-57.51
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829091	0	32	-1.0	-56.30	298.12	1.26	-55.04
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829092	0	26	-1.0	-49.20	256.28	-5.81	-55.01
CCSCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829093	0	28	-1.0	-50.89	272.98	-0.79	-51.68
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829094	0	28	-1.0	-57.87	270.24	-1.02	-58.89
NC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829095	0	29	-1.0	-67.50	278.92	-3.73	-71.23
CN1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1=O	REAL250004829096	0	32	-1.0	-54.18	285.33	-2.40	-56.58
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CC1=O	REAL250004829097	0	28	-1.0	-51.59	269.22	-1.74	-53.33
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829098	0	32	-1.0	-56.25	292.29	-0.60	-56.85
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=NN1C	REAL250004829099	0	31	-1.0	-57.96	286.67	-1.62	-59.58
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=NN1C	REAL250004829100	0	34	-1.0	-58.44	308.19	-0.84	-59.28
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829101	0	28	-1.0	-51.12	268.93	-2.91	-54.03
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829102	0	32	-1.0	-54.89	284.70	-1.82	-56.71
O=C([N-]S(=O)(=O)C1=NNC=C1)C1COCCO1	REAL250004829103	0	27	-1.0	-54.25	251.90	-3.51	-57.76
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829104	0	27	-1.0	-51.19	260.90	-1.23	-52.42
O=C(COC1CCCCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829105	0	35	-1.0	-55.83	303.27	0.10	-55.73
CCOCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829106	0	31	-1.0	-54.38	283.81	-2.11	-56.49
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829107	0	31	-1.0	-51.37	282.58	-2.13	-53.50
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829108	0	29	-1.0	-58.09	277.30	-2.91	-61.00
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(=O)NC1=O	REAL250004829109	0	28	-1.0	-58.97	272.62	-4.14	-63.11
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829110	0	26	-1.0	-62.33	249.94	-2.07	-64.40
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NOC2=C1CCCC2	REAL250004829111	0	31	-1.0	-61.29	283.08	-0.67	-61.96
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C([N+](=O)[O-])N1	REAL250004829112	0	25	-1.0	-47.19	261.36	-1.30	-48.49
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829113	0	29	-1.0	-53.64	279.33	-1.79	-55.43
O=C(COCC1CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829114	0	29	-1.0	-55.52	273.03	-0.98	-56.50
CC(C)(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829115	0	34	-1.0	-51.73	307.82	-1.77	-53.50
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829116	0	28	-1.0	-57.84	265.82	0.16	-57.68
O=C(CC1CCCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829117	0	31	-1.0	-53.89	269.98	-0.27	-54.16
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829118	0	32	-1.0	-64.19	293.60	0.97	-63.22
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1C	REAL250004829119	0	31	-1.0	-57.85	277.31	0.70	-57.15
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829120	0	25	-1.0	-52.64	256.78	-0.98	-53.62
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829121	0	36	-1.0	-53.12	304.59	1.18	-51.94
N#CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829122	0	29	-1.0	-62.72	286.66	0.65	-62.07
CCC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004829123	0	34	-1.0	-54.11	300.00	1.91	-52.20
CCCCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829124	0	33	-1.0	-52.66	292.78	0.20	-52.46
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829125	0	32	-1.0	-55.49	300.28	-4.25	-59.74
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829126	0	28	-1.0	-59.82	267.57	-4.58	-64.40
O=C(CC1CCCO1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829127	0	29	-1.0	-58.75	263.05	-1.86	-60.61
COCCSCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829128	0	29	-1.0	-52.88	284.98	-2.51	-55.39
O=C(CCCC1CCCCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829129	0	40	-1.0	-53.09	330.47	1.82	-51.27
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829130	0	29	-1.0	-52.64	272.87	-2.23	-54.87
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829131	0	26	-1.0	-49.01	250.80	-1.86	-50.87
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829132	0	29	-1.0	-48.99	269.57	-1.16	-50.15
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829133	0	32	-1.0	-49.84	289.76	-0.36	-50.20
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829134	0	28	-1.0	-51.40	266.02	-4.40	-55.80
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829135	0	25	-1.0	-58.12	248.75	-1.80	-59.92
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2=CC=CC=C2)CC1	REAL250004829136	0	32	-1.0	-55.89	288.08	1.88	-54.01
C=CCSCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829137	0	26	-1.0	-53.71	264.12	-1.03	-54.74
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)OC=C1	REAL250004829138	0	25	-1.0	-58.06	244.73	-1.94	-60.00
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C(C)O1	REAL250004829139	0	31	-1.0	-60.13	290.37	-0.46	-60.59
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N1C	REAL250004829140	0	29	-1.0	-58.20	267.78	-0.20	-58.40
CN1C=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829141	0	28	-1.0	-53.81	278.69	0.05	-53.76
CN1C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC=C1[N+](=O)[O-]	REAL250004829142	0	28	-1.0	-46.92	274.19	0.77	-46.15
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829143	0	29	-1.0	-58.37	282.41	-2.74	-61.11
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829144	0	29	-1.0	-60.41	280.14	0.49	-59.92
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829145	0	28	-1.0	-54.11	266.85	0.22	-53.89
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C2OCCC2=C1	REAL250004829146	0	30	-1.0	-56.69	280.47	-0.68	-57.37
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC(C2CC2)=NN1	REAL250004829147	0	29	-1.0	-51.45	277.57	-2.16	-53.61
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)CC(C)(C)C	REAL250004829148	0	39	-1.0	-53.20	314.00	0.70	-52.50
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C(C)N1C	REAL250004829149	0	32	-1.0	-64.13	288.81	-0.04	-64.17
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829150	0	28	-1.0	-52.84	268.94	-1.01	-53.85
O=C(CCC1=CC=CS1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829151	0	28	-1.0	-52.23	278.42	-0.03	-52.26
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829152	0	29	-1.0	-55.69	284.47	0.50	-55.19
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829153	0	27	-1.0	-52.56	265.52	-1.78	-54.34
O=C(COCC1=CC=CC=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829154	0	32	-1.0	-56.96	301.27	0.48	-56.48
O=C(COC1CCCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829155	0	32	-1.0	-56.01	286.30	-0.51	-56.52
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829156	0	31	-1.0	-51.25	286.31	-3.58	-54.83
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829157	0	28	-1.0	-52.79	269.19	-1.94	-54.73
CN(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)S(C)(=O)=O	REAL250004829158	0	29	-1.0	-68.85	284.53	-5.43	-74.28
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829159	0	28	-1.0	-61.40	263.82	-2.86	-64.26
CC(C)SCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829160	0	28	-1.0	-54.10	269.59	-0.96	-55.06
CCCCSCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829161	0	31	-1.0	-53.54	294.31	-0.01	-53.55
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC(F)=CC=C1F	REAL250004829162	0	25	-1.0	-57.09	255.38	-0.37	-57.46
CC1=CC(OCC(=O)[N-]S(=O)(=O)C2=NNC=C2)=NO1	REAL250004829163	0	28	-1.0	-57.93	275.71	-3.08	-61.01
COC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829164	0	29	-1.0	-60.09	278.14	0.12	-59.97
O=C(CCN1C=CC=CC1=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829165	0	31	-1.0	-61.19	292.00	-0.85	-62.04
NC(=O)NCCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829166	0	33	-1.0	-60.60	303.51	-5.80	-66.40
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829167	0	31	-1.0	-54.78	286.18	-0.48	-55.26
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829168	0	30	-1.0	-53.94	283.93	-1.16	-55.10
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829169	0	34	-1.0	-50.79	304.19	-3.17	-53.96
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829170	0	30	-1.0	-53.11	287.00	-1.03	-54.14
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC(=O)N(C2CC2)C1	REAL250004829171	0	33	-1.0	-50.44	295.98	-1.41	-51.85
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829172	0	33	-1.0	-53.46	307.24	-0.41	-53.87
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC2=CNN=C21	REAL250004829173	0	28	-1.0	-74.71	271.06	-1.74	-76.45
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C2NN=CC2=CC=C1	REAL250004829173	1	28	-1.0	-60.84	268.84	-1.72	-62.56
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC1(Cl)Cl	REAL250004829174	0	22	-1.0	-50.52	250.31	-1.11	-51.63
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004829175	0	28	-1.0	-56.49	278.92	-0.01	-56.50
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1C	REAL250004829176	0	35	-1.0	-64.24	310.71	0.84	-63.40
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829177	0	32	-1.0	-64.06	293.14	0.72	-63.34
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1[N+](=O)[O-]	REAL250004829178	0	27	-1.0	-70.61	268.92	0.75	-69.86
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC([N+](=O)[O-])=C1	REAL250004829179	0	27	-1.0	-55.94	272.61	0.15	-55.79
CCCCCCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829180	0	39	-1.0	-52.90	335.77	1.76	-51.14
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829181	0	29	-1.0	-63.51	271.75	0.05	-63.46
CCCCCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829182	0	36	-1.0	-52.59	314.28	0.98	-51.61
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004829183	0	34	-1.0	-55.89	299.41	1.01	-54.88
COC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004829184	0	32	-1.0	-57.47	299.13	0.24	-57.23
O=C(CCCC1=CC=CC=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829185	0	34	-1.0	-54.36	309.69	1.66	-52.70
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829186	0	31	-1.0	-51.46	287.77	-2.37	-53.83
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN2C=CC=CC2=N1	REAL250004829187	0	28	-1.0	-66.89	273.15	-0.21	-67.10
CCCSCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829188	0	28	-1.0	-53.62	272.81	-0.79	-54.41
CC(=CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250004829189	0	29	-1.0	-55.09	264.38	-0.16	-55.25
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC=N1	REAL250004829190	0	28	-1.0	-54.12	271.78	-3.81	-57.93
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=NC(Cl)=C1	REAL250004829191	0	24	-1.0	-50.72	256.45	-1.87	-52.59
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CN1	REAL250004829192	0	27	-1.0	-65.83	267.95	-6.02	-71.85
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC2=C1OCO2	REAL250004829193	0	28	-1.0	-62.18	269.95	-1.21	-63.39
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829194	0	33	-1.0	-55.89	287.14	1.01	-54.88
CC(=CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004829195	0	32	-1.0	-55.24	296.61	1.39	-53.85
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829196	0	29	-1.0	-56.86	262.38	-0.32	-57.18
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829197	0	28	-1.0	-52.50	265.29	-1.79	-54.29
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829198	0	32	-1.0	-59.61	295.75	-0.29	-59.90
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829199	0	31	-1.0	-55.20	291.01	-1.34	-56.54
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C(Cl)N=CS1	REAL250004829200	0	21	-1.0	-54.62	244.50	-3.00	-57.62
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)SC=C1	REAL250004829201	0	31	-1.0	-57.11	292.21	0.36	-56.75
CCCCSC(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829202	0	34	-1.0	-54.56	312.76	0.56	-54.00
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829203	0	27	-1.0	-53.12	272.98	-2.01	-55.13
CC(C)CCSCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829204	0	34	-1.0	-53.43	311.88	0.51	-52.92
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829205	0	31	-1.0	-56.16	282.66	-1.03	-57.19
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829206	0	34	-1.0	-56.15	303.18	-0.39	-56.54
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829207	0	31	-1.0	-54.74	279.45	-0.06	-54.80
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004829208	0	28	-1.0	-53.73	278.90	-0.02	-53.75
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)SC=C1	REAL250004829209	0	28	-1.0	-56.41	272.99	-0.19	-56.60
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829210	0	24	-1.0	-67.82	248.31	-5.87	-73.69
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC2=C1CCC2	REAL250004829211	0	32	-1.0	-60.23	286.91	1.36	-58.87
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829212	0	34	-1.0	-58.40	308.42	-0.93	-59.33
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829213	0	32	-1.0	-56.27	293.02	-0.26	-56.53
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250004829214	0	31	-1.0	-52.90	274.67	-0.09	-52.99
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829215	0	37	-1.0	-54.05	297.04	0.60	-53.45
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829216	0	35	-1.0	-53.02	306.22	1.39	-51.63
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004829217	0	27	-1.0	-54.63	273.99	-1.99	-56.62
C=CCCOCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829218	0	29	-1.0	-54.90	275.67	-1.20	-56.10
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(=O)N1	REAL250004829219	0	28	-1.0	-72.50	268.61	-2.68	-75.18
COCCOCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829220	0	32	-1.0	-52.99	295.94	-3.61	-56.60
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CNC(=O)C1	REAL250004829221	0	26	-1.0	-50.66	247.32	-5.32	-55.98
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829222	0	34	-1.0	-55.69	304.58	-0.30	-55.99
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829223	0	34	-1.0	-54.97	301.93	-0.47	-55.44
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829224	0	37	-1.0	-55.68	322.15	0.22	-55.46
COCCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829225	0	31	-1.0	-52.40	283.45	-2.29	-54.69
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CSC(C2CC2)=N1	REAL250004829226	0	28	-1.0	-61.04	281.92	-1.48	-62.52
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829227	0	32	-1.0	-55.72	295.89	-0.52	-56.24
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1C1CC1	REAL250004829228	0	32	-1.0	-58.14	294.09	-0.97	-59.11
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C2COCC2=C1	REAL250004829229	0	30	-1.0	-56.53	280.41	-1.22	-57.75
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004829230	0	24	-1.0	-55.14	252.51	-2.74	-57.88
O=C(C=CC1=CSC=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829231	0	25	-1.0	-59.15	263.15	-2.23	-61.38
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCCCC1	REAL250004829232	0	40	-1.0	-52.97	321.47	1.47	-51.50
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829233	0	25	-1.0	-51.69	243.52	-2.38	-54.07
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829234	0	28	-1.0	-51.27	276.32	-5.46	-56.73
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C(F)(F)F)CC1	REAL250004829235	0	25	-1.0	-51.22	252.39	-0.84	-52.06
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829236	0	28	-1.0	-56.44	269.61	-2.14	-58.58
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829237	0	31	-1.0	-53.06	287.10	-0.94	-54.00
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829238	0	31	-1.0	-54.97	288.20	0.74	-54.23
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCCCC1	REAL250004829239	0	34	-1.0	-54.40	279.73	0.04	-54.36
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829240	0	29	-1.0	-51.23	287.65	0.47	-50.76
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC(F)=C1F	REAL250004829241	0	25	-1.0	-60.09	255.27	-0.37	-60.46
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCOCC1	REAL250004829242	0	32	-1.0	-53.16	273.97	-2.39	-55.55
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1C	REAL250004829243	0	34	-1.0	-59.19	312.30	-0.98	-60.17
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004829244	0	37	-1.0	-53.97	300.44	0.74	-53.23
O=C(CC1=CC=CC(Cl)=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829245	0	28	-1.0	-52.64	283.53	0.58	-52.06
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829246	0	33	-1.0	-52.67	284.74	-0.12	-52.79
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829247	0	33	-1.0	-54.42	295.77	-0.77	-55.19
CCSC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)C	REAL250004829248	0	34	-1.0	-55.90	303.76	0.35	-55.55
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829249	0	36	-1.0	-52.80	301.89	0.39	-52.41
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829250	0	28	-1.0	-61.80	270.37	0.23	-61.57
O=C(CCN1CCCC1=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829251	0	32	-1.0	-59.78	292.84	-1.86	-61.64
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829252	0	34	-1.0	-55.43	304.98	1.23	-54.20
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCOC1	REAL250004829253	0	29	-1.0	-52.05	259.96	-2.76	-54.81
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CSC=N1	REAL250004829254	0	21	-1.0	-60.06	230.13	-3.72	-63.78
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829255	0	35	-1.0	-55.05	291.60	0.65	-54.40
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C(C2CC2)C=CS1	REAL250004829256	0	29	-1.0	-58.29	281.20	0.51	-57.78
O=C(CCCN1C=CC=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829257	0	31	-1.0	-59.72	290.69	-1.15	-60.87
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829258	0	35	-1.0	-58.43	317.06	-1.65	-60.08
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=CO1	REAL250004829259	0	24	-1.0	-58.77	241.24	-5.26	-64.03
COC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)SC=C1	REAL250004829260	0	26	-1.0	-64.35	263.80	-1.27	-65.62
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829261	0	34	-1.0	-55.47	305.13	1.27	-54.20
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1Cl	REAL250004829262	0	28	-1.0	-55.38	279.84	0.58	-54.80
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004829263	0	31	-1.0	-55.37	269.33	-0.53	-55.90
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1=O	REAL250004829264	0	28	-1.0	-75.43	267.38	-1.39	-76.82
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC2=CC=CC=C21	REAL250004829265	0	32	-1.0	-55.69	289.10	1.13	-54.56
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829266	0	29	-1.0	-55.87	278.42	-5.18	-61.05
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829267	0	34	-1.0	-53.64	303.53	1.35	-52.29
COC(=O)NCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829268	0	32	-1.0	-53.68	299.91	-4.39	-58.07
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829269	0	32	-1.0	-54.37	282.85	0.28	-54.09
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829270	0	36	-1.0	-53.13	305.01	0.33	-52.80
CCC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)C	REAL250004829271	0	36	-1.0	-53.54	290.64	0.01	-53.53
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN=C(C2CC2)S1	REAL250004829272	0	28	-1.0	-54.98	283.68	-1.04	-56.02
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC=C1F	REAL250004829273	0	28	-1.0	-52.30	271.11	0.19	-52.11
COC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(C)=NN1C	REAL250004829274	0	32	-1.0	-60.11	304.02	-3.50	-63.61
O=C(COCC1CCCO1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829275	0	33	-1.0	-60.60	298.44	-2.10	-62.70
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=COC2=CC=CC=C12	REAL250004829276	0	28	-1.0	-59.91	272.53	-0.28	-60.19
O=C([N-]S(=O)(=O)C1=NNC=C1)C1COC2=CC=CC=C21	REAL250004829277	0	30	-1.0	-54.25	278.61	-0.93	-55.18
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829278	0	33	-1.0	-55.53	294.84	-1.41	-56.94
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829279	0	30	-1.0	-66.83	291.92	-4.60	-71.43
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829280	0	28	-1.0	-56.98	267.12	-2.25	-59.23
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829281	0	26	-1.0	-55.44	270.21	-1.45	-56.89
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829282	0	34	-1.0	-53.88	304.56	1.35	-52.53
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829283	0	28	-1.0	-56.48	270.34	-1.97	-58.45
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829284	0	27	-1.0	-49.29	266.42	-5.83	-55.12
CCCCOCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829285	0	31	-1.0	-55.00	284.35	-0.98	-55.98
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN2C=NN=C2C=C1	REAL250004829286	0	27	-1.0	-50.06	265.42	0.77	-49.29
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004829287	0	32	-1.0	-52.23	287.38	-2.93	-55.16
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829288	0	32	-1.0	-52.55	277.70	-2.03	-54.58
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829289	0	27	-1.0	-55.08	272.50	-2.10	-57.18
CSCC(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829290	0	28	-1.0	-50.99	269.93	-1.11	-52.10
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1F	REAL250004829291	0	31	-1.0	-55.21	288.76	0.63	-54.58
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829292	0	34	-1.0	-63.33	309.38	-2.97	-66.30
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(C)=C1	REAL250004829293	0	32	-1.0	-55.66	289.84	-0.52	-56.18
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2=CC=CC=C21	REAL250004829294	0	29	-1.0	-56.13	272.22	0.60	-55.53
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004829295	0	34	-1.0	-54.74	289.78	0.25	-54.49
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=CO1	REAL250004829296	0	30	-1.0	-59.99	281.15	-3.88	-63.87
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829297	0	34	-1.0	-55.53	311.15	-0.81	-56.34
O=C(COC1CCOCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829298	0	33	-1.0	-56.52	294.45	-2.29	-58.81
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829299	0	39	-1.0	-53.17	320.31	1.18	-51.99
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCSCC1	REAL250004829300	0	29	-1.0	-51.46	268.35	-0.63	-52.09
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829301	0	31	-1.0	-64.21	288.27	-1.50	-65.71
CC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829302	0	40	-1.0	-53.86	325.73	1.54	-52.32
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829303	0	37	-1.0	-53.93	300.44	0.75	-53.18
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)(C)C	REAL250004829304	0	33	-1.0	-52.46	273.26	-0.68	-53.14
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829305	0	37	-1.0	-54.25	309.31	0.97	-53.28
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829306	0	40	-1.0	-53.74	325.58	2.23	-51.51
O=C(CCC1CCCCO1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829307	0	35	-1.0	-54.57	302.80	-1.00	-55.57
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829308	0	32	-1.0	-50.03	291.42	-1.21	-51.24
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829309	0	35	-1.0	-56.47	303.27	0.11	-56.36
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2CCC1O2	REAL250004829310	0	30	-1.0	-51.80	260.40	-2.59	-54.39
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=NN1CC	REAL250004829311	0	33	-1.0	-60.70	298.69	-2.38	-63.08
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC(F)=C1	REAL250004829312	0	31	-1.0	-51.97	290.14	0.66	-51.31
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=NN1C	REAL250004829313	0	27	-1.0	-59.81	260.34	-3.81	-63.62
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CS1	REAL250004829314	0	28	-1.0	-53.71	275.70	-0.20	-53.91
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829315	0	33	-1.0	-53.28	283.51	-0.46	-53.74
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC2=C(C=CO2)S1	REAL250004829316	0	25	-1.0	-57.09	263.11	-1.27	-58.36
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829317	0	34	-1.0	-55.25	305.13	1.26	-53.99
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CSC=C1	REAL250004829318	0	28	-1.0	-53.27	274.79	-0.38	-53.65
CCOC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC=N1	REAL250004829319	0	31	-1.0	-54.35	293.63	-2.88	-57.23
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=CO1	REAL250004829320	0	27	-1.0	-59.46	261.16	-4.50	-63.96
CCCCSCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829321	0	34	-1.0	-50.59	315.98	0.79	-49.80
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829322	0	35	-1.0	-55.00	303.89	0.98	-54.02
CSCCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829323	0	31	-1.0	-52.09	294.52	-0.12	-52.21
O=C(CC1CCOC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829324	0	29	-1.0	-53.01	261.15	-2.85	-55.86
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829325	0	27	-1.0	-63.60	278.22	-1.16	-64.76
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829326	0	34	-1.0	-55.05	283.27	0.08	-54.97
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C2C=CC=CN2N=C1	REAL250004829327	0	28	-1.0	-63.94	271.30	-0.84	-64.78
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCCCCC1	REAL250004829328	0	37	-1.0	-55.34	290.48	0.50	-54.84
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CO1	REAL250004829329	0	28	-1.0	-56.29	267.62	-0.71	-57.00
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829330	0	28	-1.0	-54.48	272.24	0.22	-54.26
CC1CCC(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829331	0	35	-1.0	-55.41	305.96	-1.04	-56.45
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829332	0	33	-1.0	-51.80	274.20	-0.54	-52.34
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829333	0	39	-1.0	-53.46	331.45	1.49	-51.97
O=C(CCC1CCOCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829334	0	35	-1.0	-53.79	300.12	-1.34	-55.13
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829335	0	31	-1.0	-57.91	289.53	0.12	-57.79
O=C(CCCC1CCCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829336	0	37	-1.0	-53.05	313.98	1.24	-51.81
CN1N=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1C1CC1	REAL250004829337	0	32	-1.0	-65.03	298.57	-0.88	-65.91
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829338	0	27	-1.0	-54.38	255.62	-1.62	-56.00
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829339	0	39	-1.0	-52.43	327.73	1.44	-50.99
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCCC1	REAL250004829340	0	34	-1.0	-54.62	288.76	0.26	-54.36
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(F)=C1	REAL250004829341	0	28	-1.0	-61.26	270.37	0.24	-61.02
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829342	0	25	-1.0	-56.10	252.47	-0.98	-57.08
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004829343	0	23	-1.0	-50.10	257.22	-1.02	-51.12
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829344	0	28	-1.0	-58.76	266.65	-1.12	-59.88
O=C(CCC1CCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829345	0	31	-1.0	-53.21	276.52	-0.06	-53.27
NC(=O)CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=N1	REAL250004829346	0	28	-1.0	-69.75	280.86	-7.28	-77.03
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829347	0	32	-1.0	-54.44	296.71	-1.53	-55.97
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC1C1CCCCC1	REAL250004829348	0	38	-1.0	-57.45	314.52	1.63	-55.82
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829349	0	24	-1.0	-47.83	246.41	-1.75	-49.58
O=C(CC1CCCCCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829350	0	37	-1.0	-53.77	298.51	0.73	-53.04
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CN(C)N=C1	REAL250004829351	0	31	-1.0	-58.08	288.52	-1.59	-59.67
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829352	0	39	-1.0	-54.65	325.94	1.10	-53.55
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829353	0	28	-1.0	-53.80	268.93	-1.17	-54.97
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829354	0	36	-1.0	-53.95	295.28	0.11	-53.84
O=C(CCC1CCCOC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829355	0	35	-1.0	-52.80	300.03	-1.33	-54.13
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829356	0	27	-1.0	-60.62	256.30	-1.74	-62.36
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004829357	0	31	-1.0	-56.35	270.69	-0.62	-56.97
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1(C)C	REAL250004829358	0	34	-1.0	-55.69	289.33	0.21	-55.48
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829359	0	32	-1.0	-54.39	282.23	-2.13	-56.52
N#CC1=CSC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829360	0	23	-1.0	-53.18	256.54	-1.20	-54.38
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829361	0	34	-1.0	-52.72	305.58	-0.51	-53.23
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NN1C	REAL250004829362	0	34	-1.0	-64.60	308.39	-1.12	-65.72
COC1=CSC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829363	0	26	-1.0	-55.41	266.10	-2.26	-57.67
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829364	0	39	-1.0	-52.59	331.84	1.49	-51.10
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829365	0	31	-1.0	-53.42	290.86	-0.19	-53.61
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829366	0	28	-1.0	-58.61	272.44	-3.90	-62.51
O=C(COC1CCOC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829367	0	30	-1.0	-54.83	276.78	-3.12	-57.95
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC12CCCC2	REAL250004829368	0	32	-1.0	-56.04	279.80	0.39	-55.65
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC(F)(F)C1	REAL250004829369	0	25	-1.0	-48.93	246.76	-1.45	-50.38
CCCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829370	0	31	-1.0	-56.82	281.34	-0.19	-57.01
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829371	0	36	-1.0	-56.54	293.31	-0.27	-56.81
COCCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004829372	0	35	-1.0	-56.52	304.56	-1.58	-58.10
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829373	0	26	-1.0	-62.64	253.59	-1.01	-63.65
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829374	0	32	-1.0	-57.16	281.06	-0.99	-58.15
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC=C1F	REAL250004829375	0	29	-1.0	-52.16	280.11	-1.15	-53.31
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829376	0	28	-1.0	-54.47	282.55	0.65	-53.82
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCO1	REAL250004829377	0	29	-1.0	-57.40	261.49	-2.75	-60.15
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)COC1	REAL250004829378	0	29	-1.0	-55.74	261.08	-2.99	-58.73
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004829379	0	40	-1.0	-55.44	316.33	1.57	-53.87
COCC(C)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829380	0	31	-1.0	-53.76	277.95	-2.43	-56.19
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829381	0	31	-1.0	-52.81	285.06	-0.76	-53.57
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829382	0	27	-1.0	-54.25	261.63	-1.71	-55.96
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829383	0	37	-1.0	-54.61	302.94	0.52	-54.09
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829384	0	31	-1.0	-56.93	278.67	0.90	-56.03
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCNC(=O)C1	REAL250004829385	0	29	-1.0	-53.58	265.79	-4.35	-57.93
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829386	0	29	-1.0	-50.41	279.77	-3.53	-53.94
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829387	0	27	-1.0	-54.16	255.70	-1.66	-55.82
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829388	0	28	-1.0	-52.54	283.80	-1.80	-54.34
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829389	0	31	-1.0	-54.84	270.97	-0.27	-55.11
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC12CCC2	REAL250004829390	0	29	-1.0	-55.84	264.61	-0.19	-56.03
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829391	0	33	-1.0	-62.14	300.39	-0.58	-62.72
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829392	0	33	-1.0	-53.47	281.27	-0.28	-53.75
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN=CC(F)=C1	REAL250004829393	0	24	-1.0	-50.05	245.81	-2.24	-52.29
CCCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004829394	0	34	-1.0	-57.07	292.39	0.12	-56.95
CCC(=CC(=O)[N-]S(=O)(=O)C1=NNC=C1)CC	REAL250004829395	0	31	-1.0	-54.87	276.55	-0.11	-54.98
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829396	0	27	-1.0	-55.03	260.84	-1.66	-56.69
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC=C1Cl	REAL250004829397	0	28	-1.0	-52.70	279.84	0.58	-52.12
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004829398	0	34	-1.0	-53.75	291.05	0.37	-53.38
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004829399	0	32	-1.0	-56.17	282.09	0.34	-55.83
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829400	0	31	-1.0	-56.27	271.19	-0.47	-56.74
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCSC1	REAL250004829401	0	26	-1.0	-49.71	249.63	-1.31	-51.02
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829402	0	27	-1.0	-56.97	262.19	-1.72	-58.69
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829402	1	27	-1.0	-58.40	262.80	-2.11	-60.51
O=C(CC1CCSCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829403	0	32	-1.0	-51.67	286.50	0.04	-51.63
CCOC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)C	REAL250004829404	0	37	-1.0	-55.65	314.30	-0.18	-55.83
O=C(CN1C=C(C2CC2)N=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829405	0	31	-1.0	-61.11	292.74	-1.70	-62.81
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829406	0	28	-1.0	-58.93	268.37	-1.19	-60.12
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829407	0	30	-1.0	-51.02	278.59	-1.60	-52.62
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829408	0	32	-1.0	-52.90	287.82	0.73	-52.17
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C(C2CC2)S1	REAL250004829409	0	29	-1.0	-56.83	287.27	0.72	-56.11
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829410	0	32	-1.0	-58.45	285.31	-0.77	-59.22
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004829411	0	34	-1.0	-54.38	282.47	0.80	-53.58
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004829412	0	37	-1.0	-55.03	301.90	0.83	-54.20
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1F	REAL250004829413	0	28	-1.0	-62.44	269.27	0.19	-62.25
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829414	0	30	-1.0	-60.89	274.27	-1.03	-61.92
O=C([N-]S(=O)(=O)C1=NNC=C1)C(C1CC1)C1CC1	REAL250004829415	0	32	-1.0	-53.90	285.95	1.11	-52.79
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829416	0	32	-1.0	-53.80	300.96	-0.90	-54.70
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=C1	REAL250004829417	0	27	-1.0	-60.90	261.70	-1.77	-62.67
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829418	0	28	-1.0	-55.99	269.46	-0.97	-56.96
CCCC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)C	REAL250004829419	0	36	-1.0	-53.20	299.35	1.01	-52.19
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC(C)=C1F	REAL250004829420	0	31	-1.0	-53.05	291.39	0.82	-52.23
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829421	0	32	-1.0	-58.34	289.02	0.82	-57.52
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829422	0	28	-1.0	-53.81	277.18	0.66	-53.15
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829423	0	31	-1.0	-61.76	291.28	-1.63	-63.39
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829424	0	28	-1.0	-61.02	269.43	-2.55	-63.57
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829425	0	31	-1.0	-52.06	293.37	-2.86	-54.92
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829426	0	40	-1.0	-54.22	324.85	1.36	-52.86
CN(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C(=O)C1CC1	REAL250004829427	0	32	-1.0	-62.92	295.39	-1.32	-64.24
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829428	0	36	-1.0	-53.36	304.53	1.16	-52.20
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1Cl	REAL250004829429	0	28	-1.0	-58.32	275.66	0.58	-57.74
CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCCC1	REAL250004829430	0	37	-1.0	-52.74	294.57	0.60	-52.14
O=C([N-]S(=O)(=O)C1=NNC=C1)C1SCCS1	REAL250004829431	0	24	-1.0	-56.08	251.80	-1.19	-57.27
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829432	0	31	-1.0	-51.72	278.82	-2.51	-54.23
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCOCC1	REAL250004829433	0	35	-1.0	-53.30	294.19	-1.59	-54.89
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829434	0	25	-1.0	-55.06	247.55	-1.79	-56.85
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CSCCS1	REAL250004829435	0	27	-1.0	-54.18	270.77	-0.88	-55.06
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829436	0	31	-1.0	-53.33	291.87	-0.28	-53.61
CSC(C)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829437	0	28	-1.0	-55.59	267.34	-1.10	-56.69
COCCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829438	0	32	-1.0	-55.80	293.52	-1.89	-57.69
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=N1	REAL250004829439	0	30	-1.0	-58.22	286.84	-2.71	-60.93
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829440	0	28	-1.0	-51.14	266.84	0.22	-50.92
CCC(SC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829441	0	28	-1.0	-54.85	265.82	-0.83	-55.68
CC1(OCC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004829442	0	32	-1.0	-56.77	283.97	-0.76	-57.53
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCCO1	REAL250004829443	0	29	-1.0	-56.99	261.02	-1.53	-58.52
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004829444	0	29	-1.0	-57.51	263.06	-0.31	-57.82
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829445	0	26	-1.0	-52.14	265.48	-5.78	-57.92
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829446	0	33	-1.0	-54.58	299.50	-0.47	-55.05
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829447	0	40	-1.0	-53.93	320.62	1.25	-52.68
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829448	0	31	-1.0	-55.95	282.40	-1.02	-56.97
CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829449	0	28	-1.0	-51.42	277.16	0.68	-50.74
CC1(C)CCCCC1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829450	0	40	-1.0	-54.43	313.37	0.98	-53.45
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C2CCCCN2N=C1	REAL250004829451	0	32	-1.0	-58.66	287.85	-1.20	-59.86
CC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C(C)S1	REAL250004829452	0	27	-1.0	-60.47	269.12	-2.19	-62.66
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)SC=N1	REAL250004829453	0	27	-1.0	-54.19	269.05	-2.12	-56.31
O=C(CCCC1=CSC=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829454	0	31	-1.0	-53.65	299.68	0.59	-53.06
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829455	0	30	-1.0	-67.08	285.66	-0.11	-67.19
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829456	0	30	-1.0	-57.75	287.14	-0.02	-57.77
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CCC(CC1)C2	REAL250004829457	0	32	-1.0	-56.89	275.47	-0.13	-57.02
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829458	0	31	-1.0	-56.16	289.44	-0.66	-56.82
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=NC(C2CC2)=C1	REAL250004829459	0	31	-1.0	-54.25	289.35	-0.27	-54.52
CO[C@@H](C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004829460	0	32	-1.0	-57.75	298.93	0.27	-57.48
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCCS1	REAL250004829461	0	29	-1.0	-56.55	269.80	-0.62	-57.17
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829462	0	31	-1.0	-55.28	270.24	-0.44	-55.72
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829463	0	39	-1.0	-52.65	328.57	1.36	-51.29
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829464	0	31	-1.0	-54.08	297.23	-0.20	-54.28
COCCCOCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829465	0	32	-1.0	-56.69	296.53	-2.69	-59.38
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829466	0	39	-1.0	-52.95	326.09	1.96	-50.99
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC(Cl)=N1	REAL250004829467	0	24	-1.0	-58.28	257.13	-2.00	-60.28
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1=O	REAL250004829468	0	33	-1.0	-53.18	291.31	-0.59	-53.77
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NN(C(F)F)C=C1	REAL250004829469	0	25	-1.0	-61.26	260.71	-2.70	-63.96
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829470	0	31	-1.0	-56.15	275.66	-1.43	-57.58
O=C([N-]S(=O)(=O)C1=NNC=C1)C(F)CC1=CC=CC=C1	REAL250004829471	0	31	-1.0	-52.62	294.68	0.89	-51.73
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829472	0	34	-1.0	-52.95	300.63	-1.78	-54.73
CN(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004829473	0	33	-1.0	-56.31	297.34	0.31	-56.00
CSC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC=N1	REAL250004829474	0	28	-1.0	-54.13	283.08	-1.14	-55.27
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829475	0	31	-1.0	-61.46	291.03	-1.93	-63.39
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC(=O)N1	REAL250004829476	0	28	-1.0	-60.15	270.85	-3.04	-63.19
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CN=C1	REAL250004829477	0	33	-1.0	-54.10	294.50	-0.80	-54.90
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829478	0	39	-1.0	-53.74	324.26	1.26	-52.48
O=C(CCCC(F)(F)F)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829479	0	27	-1.0	-52.90	267.91	-0.98	-53.88
CCCC(=CC(=O)[N-]S(=O)(=O)C1=NNC=C1)CCC	REAL250004829480	0	37	-1.0	-55.04	319.55	1.44	-53.60
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829481	0	33	-1.0	-52.44	282.76	-0.86	-53.30
O=C(C=C1CCSCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829482	0	30	-1.0	-52.68	277.83	-0.21	-52.89
CSC(C)CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829483	0	31	-1.0	-54.17	289.26	-0.37	-54.54
C#CCCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829484	0	29	-1.0	-53.11	277.06	-0.06	-53.17
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(=O)N1	REAL250004829485	0	31	-1.0	-73.27	284.81	-1.99	-75.26
COCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829486	0	29	-1.0	-58.37	267.86	-1.70	-60.07
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(C)=N1	REAL250004829487	0	29	-1.0	-49.89	272.81	-1.92	-51.81
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)OC=N1	REAL250004829488	0	24	-1.0	-54.64	239.50	-5.31	-59.95
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829489	0	27	-1.0	-55.35	261.51	-4.57	-59.92
CN1C=NN(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C1=O	REAL250004829490	0	28	-1.0	-67.13	275.40	-1.46	-68.59
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829491	0	34	-1.0	-55.50	300.89	1.11	-54.39
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829492	0	31	-1.0	-57.72	288.44	-1.51	-59.23
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=NN1C(C)C	REAL250004829493	0	34	-1.0	-57.45	306.78	-0.79	-58.24
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829494	0	21	-1.0	-47.23	238.61	-1.75	-48.98
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829495	0	32	-1.0	-65.36	297.40	-2.67	-68.03
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829496	0	30	-1.0	-53.17	283.03	-0.90	-54.07
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829497	0	33	-1.0	-59.57	300.73	0.18	-59.39
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1F	REAL250004829498	0	29	-1.0	-64.37	278.26	-1.13	-65.50
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004829499	0	37	-1.0	-55.09	302.93	0.51	-54.58
O=C(CCC1=CN=CC(F)=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829500	0	30	-1.0	-50.64	289.46	-0.84	-51.48
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC2=CN=CN2C=C1	REAL250004829501	0	28	-1.0	-56.75	271.69	0.89	-55.86
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC2=C[NH+]=CN2C=C1	REAL250004829501	1	29	0.0	-69.94	275.11	1.38	-68.56
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829502	0	29	-1.0	-50.00	276.85	-4.92	-54.92
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)=C1CCCC1	REAL250004829503	0	32	-1.0	-57.38	279.63	0.48	-56.90
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829504	0	30	-1.0	-52.28	283.07	-0.89	-53.17
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829505	0	30	-1.0	-56.09	282.38	-0.89	-56.98
C#CCOCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829506	0	27	-1.0	-52.06	268.10	-2.33	-54.39
C=C(C)C(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)OCC	REAL250004829507	0	35	-1.0	-55.35	313.87	-0.17	-55.52
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829508	0	36	-1.0	-54.35	294.81	0.06	-54.29
CC1=C(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=NN1C	REAL250004829509	0	34	-1.0	-55.38	308.77	-0.92	-56.30
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCO1	REAL250004829510	0	32	-1.0	-53.31	275.26	-2.13	-55.44
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004829511	0	31	-1.0	-54.77	270.44	-0.41	-55.18
CC1=C(C=CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=NN1C	REAL250004829512	0	32	-1.0	-59.93	298.55	-1.15	-61.08
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829513	0	32	-1.0	-57.37	302.76	0.37	-57.00
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=[N+]([O-])C=C1	REAL250004829514	0	25	-1.0	-52.46	251.83	-1.91	-54.37
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC=N1	REAL250004829515	0	32	-1.0	-55.86	293.37	-0.70	-56.56
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C2N=CNC2=N1	REAL250004829516	0	27	-1.0	-61.58	265.83	-1.74	-63.32
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C2N=CN=C2N1	REAL250004829516	1	27	-1.0	-47.16	265.00	-1.55	-48.71
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC2=NNN=C2N=C1	REAL250004829517	0	26	-1.0	-50.39	259.31	-3.95	-54.34
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN=CN=C1	REAL250004829518	0	23	-1.0	-49.52	234.33	-2.50	-52.02
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004829519	0	31	-1.0	-56.81	298.44	0.57	-56.24
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829520	0	33	-1.0	-55.63	277.38	-0.75	-56.38
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=C1	REAL250004829521	0	32	-1.0	-62.87	292.80	-2.01	-64.88
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=C1C	REAL250004829522	0	32	-1.0	-58.79	290.17	-2.51	-61.30
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC12CCOC2	REAL250004829523	0	30	-1.0	-52.81	269.56	-2.18	-54.99
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CCOCC1	REAL250004829524	0	27	-1.0	-55.65	251.48	-2.71	-58.36
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829525	0	34	-1.0	-54.19	309.68	1.51	-52.68
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829526	0	28	-1.0	-52.99	270.00	-1.21	-54.20
CC#CCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829527	0	29	-1.0	-55.42	277.39	0.11	-55.31
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)OC(C2CC2)=N1	REAL250004829528	0	31	-1.0	-55.96	292.97	-2.98	-58.94
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCOC1	REAL250004829529	0	29	-1.0	-56.48	259.92	-3.06	-59.54
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829530	0	39	-1.0	-54.05	322.19	0.84	-53.21
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C=CCCC1	REAL250004829531	0	29	-1.0	-54.71	260.56	-0.48	-55.19
O=C(CNC(=O)C1=CC=CO1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829532	0	29	-1.0	-53.24	285.37	-4.11	-57.35
O=C(CN1CCOCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829533	0	31	-1.0	-53.05	273.28	-4.92	-57.97
CCC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)[NH+](CC)CC	REAL250004829534	0	39	0.0	-41.60	308.62	0.19	-41.41
COC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004829535	0	29	-1.0	-54.71	262.71	-2.79	-57.50
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CO1	REAL250004829536	0	26	-1.0	-58.40	265.31	-5.79	-64.19
N#CC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C2	REAL250004829537	0	33	-1.0	-61.35	302.02	0.50	-60.85
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C2C=CNC2=N1	REAL250004829538	0	28	-1.0	-63.80	271.48	-1.35	-65.15
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCCCC1	REAL250004829539	0	37	-1.0	-55.44	292.99	0.45	-54.99
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829540	0	24	-1.0	-49.57	246.51	-2.35	-51.92
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NN1C	REAL250004829541	0	31	-1.0	-64.67	289.64	-1.64	-66.31
CN1CCOCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829542	0	31	-1.0	-53.59	273.61	-5.24	-58.83
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCOC1	REAL250004829543	0	32	-1.0	-57.41	275.01	-2.23	-59.64
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829544	0	32	-1.0	-54.33	298.56	0.72	-53.61
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004829545	0	37	-1.0	-54.75	310.63	0.84	-53.91
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004829546	0	34	-1.0	-54.57	291.00	0.12	-54.45
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829547	0	31	-1.0	-56.06	291.84	-1.21	-57.27
COC(C)CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829548	0	31	-1.0	-54.07	281.50	-2.30	-56.37
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CN=C1C1CC1	REAL250004829549	0	31	-1.0	-55.98	286.75	0.01	-55.97
C[C@H](C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004829550	0	31	-1.0	-55.17	283.73	0.60	-54.57
C[C@@H](C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004829551	0	31	-1.0	-54.94	283.87	0.58	-54.36
CCC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCO1	REAL250004829552	0	35	-1.0	-53.89	295.89	-1.29	-55.18
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829553	0	34	-1.0	-56.46	311.63	-0.44	-56.90
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829554	0	33	-1.0	-53.70	279.53	-0.42	-54.12
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829555	0	34	-1.0	-54.43	304.08	-1.36	-55.79
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829556	0	29	-1.0	-55.08	271.13	-2.55	-57.63
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004829557	0	32	-1.0	-54.15	282.44	0.61	-53.54
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NN2CCCOC2=C1	REAL250004829558	0	30	-1.0	-62.39	281.44	-3.82	-66.21
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2=CC=CC=C2C1	REAL250004829559	0	32	-1.0	-54.45	289.13	1.14	-53.31
COC1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004829560	0	32	-1.0	-56.81	280.00	-1.98	-58.79
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829561	0	32	-1.0	-56.96	273.15	-1.25	-58.21
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829562	0	35	-1.0	-62.36	302.50	-0.73	-63.09
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829563	0	30	-1.0	-56.09	282.38	-0.89	-56.98
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC(Cl)=CS1	REAL250004829564	0	22	-1.0	-52.58	252.48	-1.08	-53.66
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829565	0	29	-1.0	-53.62	277.35	-1.10	-54.72
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCCC1	REAL250004829566	0	34	-1.0	-55.60	282.31	-0.03	-55.63
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CSC(Cl)=C1	REAL250004829567	0	22	-1.0	-53.24	252.78	-1.05	-54.29
O=C(CCCCC1=NNN=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829568	0	33	-1.0	-54.80	304.98	-2.50	-57.30
O=C(CCCCC1=CNN=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829568	1	33	-1.0	-58.81	305.08	-2.42	-61.23
COC1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829569	0	35	-1.0	-58.32	294.87	-1.53	-59.85
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829570	0	31	-1.0	-56.95	291.14	-1.27	-58.22
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829571	0	31	-1.0	-56.63	288.98	-1.46	-58.09
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829572	0	34	-1.0	-55.23	302.53	1.22	-54.01
CC(=O)[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1(C)C	REAL250004829573	0	36	-1.0	-64.10	298.91	1.64	-62.46
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829574	0	32	-1.0	-63.73	293.13	0.72	-63.01
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829575	0	27	-1.0	-57.48	261.85	-1.52	-59.00
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004829576	0	29	-1.0	-53.91	274.78	-3.13	-57.04
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CO1	REAL250004829577	0	25	-1.0	-57.38	249.06	-1.80	-59.18
COCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829578	0	32	-1.0	-52.41	298.85	-2.46	-54.87
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829579	0	35	-1.0	-56.80	303.50	-1.37	-58.17
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829580	0	25	-1.0	-60.94	245.85	-3.47	-64.41
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829581	0	37	-1.0	-54.14	308.02	0.89	-53.25
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829582	0	34	-1.0	-54.96	285.67	0.16	-54.80
COCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829583	0	32	-1.0	-62.78	303.25	-2.96	-65.74
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NN1C	REAL250004829584	0	29	-1.0	-61.45	271.96	-4.54	-65.99
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CO1	REAL250004829585	0	29	-1.0	-51.13	261.70	-2.82	-53.95
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829586	0	28	-1.0	-52.19	265.16	-1.52	-53.71
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CCCCCC1	REAL250004829587	0	32	-1.0	-57.56	275.40	0.29	-57.27
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829588	0	25	-1.0	-54.69	247.53	-1.97	-56.66
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829589	0	27	-1.0	-52.06	263.01	-3.17	-55.23
COC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)C	REAL250004829590	0	31	-1.0	-54.17	276.18	-0.83	-55.00
CN1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1=O	REAL250004829591	0	29	-1.0	-57.89	269.48	-3.04	-60.93
COC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCCC1	REAL250004829592	0	35	-1.0	-54.82	293.33	-1.33	-56.15
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829593	0	34	-1.0	-55.82	285.67	-0.04	-55.86
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829594	0	35	-1.0	-58.70	295.39	-0.42	-59.12
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C2C=NC=CN2N=C1	REAL250004829595	0	27	-1.0	-57.39	266.45	-2.69	-60.08
CCOC1CC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004829596	0	35	-1.0	-57.20	309.92	-0.90	-58.10
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CNC(=O)C1	REAL250004829597	0	29	-1.0	-57.26	266.63	-4.80	-62.06
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829598	0	31	-1.0	-52.02	288.46	-1.58	-53.60
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(F)CCCC1	REAL250004829599	0	28	-1.0	-53.69	257.26	-1.01	-54.70
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CO1	REAL250004829600	0	27	-1.0	-58.36	265.14	-4.60	-62.96
CCOC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CO1	REAL250004829601	0	28	-1.0	-57.14	276.45	-6.18	-63.32
O=C(CC1C=CCCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829602	0	32	-1.0	-55.24	278.92	0.26	-54.98
N#CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829603	0	26	-1.0	-62.00	267.66	-0.23	-62.23
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829604	0	29	-1.0	-61.55	272.98	-1.45	-63.00
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829605	0	35	-1.0	-64.72	306.14	-0.55	-65.27
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829606	0	34	-1.0	-54.10	284.27	0.12	-53.98
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004829607	0	31	-1.0	-55.07	283.89	0.58	-54.49
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=NC=N1	REAL250004829608	0	23	-1.0	-54.92	235.26	-2.60	-57.52
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829609	0	30	-1.0	-53.59	289.09	-4.86	-58.45
O=C(CC1CC1(Cl)Cl)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829610	0	25	-1.0	-52.96	269.16	-0.36	-53.32
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829611	0	30	-1.0	-62.34	283.36	-1.15	-63.49
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC(F)C1	REAL250004829612	0	28	-1.0	-56.29	256.84	-0.94	-57.23
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829613	0	29	-1.0	-53.41	278.87	0.40	-53.01
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCC(F)(F)C1	REAL250004829614	0	31	-1.0	-52.74	280.07	-0.25	-52.99
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1C#N	REAL250004829615	0	29	-1.0	-54.86	284.38	0.37	-54.49
CCOCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829616	0	32	-1.0	-58.10	287.59	-0.66	-58.76
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829617	0	32	-1.0	-58.38	284.46	-1.00	-59.38
O=C(COC1=CSC=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829618	0	26	-1.0	-54.86	266.53	-1.03	-55.89
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829619	0	37	-1.0	-54.72	303.46	0.81	-53.91
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829620	0	36	-1.0	-55.83	298.88	0.02	-55.81
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC[NH+](C2CC2)CC1	REAL250004829621	0	38	0.0	-60.85	312.73	0.66	-60.19
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1C[C@@H]1C(F)F	REAL250004829622	0	25	-1.0	-54.21	249.92	-1.23	-55.44
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829623	0	33	-1.0	-53.65	288.45	-0.07	-53.72
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829624	0	24	-1.0	-47.73	238.37	-3.77	-51.50
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829625	0	28	-1.0	-53.54	274.29	0.59	-52.95
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCOCC1	REAL250004829626	0	32	-1.0	-52.97	271.70	-2.26	-55.23
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829627	0	31	-1.0	-56.11	269.33	-1.64	-57.75
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NC=CS1	REAL250004829628	0	21	-1.0	-56.34	230.86	-3.58	-59.92
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829629	0	27	-1.0	-59.65	271.23	-2.25	-61.90
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C(C#N)O1	REAL250004829630	0	26	-1.0	-48.18	265.86	-1.29	-49.47
O=C(CC1CCC(F)(F)C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829631	0	31	-1.0	-50.89	283.14	-0.08	-50.97
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829632	0	28	-1.0	-45.45	259.26	-1.41	-46.86
COC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CN(C)N=C1	REAL250004829633	0	32	-1.0	-60.14	302.66	-2.01	-62.15
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829634	0	31	-1.0	-57.50	271.66	-1.78	-59.28
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC(F)(F)C1	REAL250004829635	0	28	-1.0	-54.35	262.69	-0.86	-55.21
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=NNC=C1)[NH+](C)C	REAL250004829636	0	36	0.0	-44.09	287.79	-0.32	-44.41
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=NNC=C1)N(C)C	REAL250004829636	1	35	-1.0	-52.16	286.99	-2.55	-54.71
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CO1	REAL250004829637	0	28	-1.0	-57.29	266.64	-1.04	-58.33
CC(C)(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C(F)(F)F	REAL250004829638	0	30	-1.0	-46.14	274.92	-0.78	-46.92
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=COC(C2CCC2)=N1	REAL250004829639	0	31	-1.0	-58.46	291.70	-3.29	-61.75
O=C(CC1CCCOC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829640	0	32	-1.0	-54.91	277.62	-2.01	-56.92
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829641	0	29	-1.0	-54.53	277.16	-2.76	-57.29
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CN1C	REAL250004829642	0	29	-1.0	-63.34	268.95	-0.56	-63.90
CC1COCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829643	0	32	-1.0	-51.61	269.80	-2.29	-53.90
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2CCCC(C2)C1	REAL250004829644	0	38	-1.0	-55.63	300.82	0.91	-54.72
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NS1	REAL250004829645	0	24	-1.0	-58.99	251.35	-2.36	-61.35
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CO1	REAL250004829646	0	31	-1.0	-57.92	286.64	-0.41	-58.33
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829647	0	30	-1.0	-55.03	282.33	-0.89	-55.92
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C(Cl)N=C1	REAL250004829648	0	24	-1.0	-49.78	256.25	-1.89	-51.67
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829649	0	33	-1.0	-59.98	295.90	-0.12	-60.10
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=COC(C2CC2)=N1	REAL250004829650	0	28	-1.0	-58.80	275.12	-3.79	-62.59
CSC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004829651	0	29	-1.0	-53.76	276.09	-0.55	-54.31
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829652	0	27	-1.0	-51.80	271.96	-1.96	-53.76
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829653	0	31	-1.0	-63.20	292.42	-0.65	-63.85
O=C(CCOCC(F)F)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829654	0	28	-1.0	-53.47	275.32	-2.55	-56.02
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829655	0	33	-1.0	-50.93	293.62	-0.58	-51.51
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2=CC=C(F)C=C21	REAL250004829656	0	29	-1.0	-53.92	278.27	0.70	-53.22
O=C(CCC(F)F)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829657	0	24	-1.0	-51.74	240.94	-1.87	-53.61
O=C(CC1OCCCO1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829658	0	30	-1.0	-55.08	272.11	-2.49	-57.57
O=C(CC1OCCO1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829659	0	27	-1.0	-55.75	253.91	-3.40	-59.15
COC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250004829660	0	29	-1.0	-55.04	269.22	-1.09	-56.13
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC=N1	REAL250004829661	0	27	-1.0	-53.64	261.19	-1.69	-55.33
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C(F)F	REAL250004829662	0	27	-1.0	-50.31	256.84	-1.53	-51.84
CC(C)(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=N1	REAL250004829663	0	33	-1.0	-59.02	303.95	-2.39	-61.41
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1C#N	REAL250004829664	0	26	-1.0	-54.53	267.35	-2.74	-57.27
COC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004829665	0	32	-1.0	-54.97	276.33	-2.09	-57.06
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829666	0	30	-1.0	-62.01	285.48	0.30	-61.71
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829667	0	31	-1.0	-67.42	289.21	-1.20	-68.62
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829668	0	34	-1.0	-55.85	291.53	-0.45	-56.30
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829669	0	27	-1.0	-53.41	267.29	-5.79	-59.20
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829670	0	29	-1.0	-52.98	261.03	-2.85	-55.83
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C(Cl)OC=C1	REAL250004829671	0	22	-1.0	-55.41	241.83	-2.04	-57.45
CSC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829672	0	26	-1.0	-53.34	261.36	-0.97	-54.31
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(Cl)=C1	REAL250004829673	0	28	-1.0	-57.31	278.34	0.67	-56.64
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)N=C1	REAL250004829674	0	31	-1.0	-59.29	289.84	-2.28	-61.57
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829675	0	33	-1.0	-53.04	285.58	-0.19	-53.23
CCOC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004829676	0	35	-1.0	-55.67	298.23	-1.14	-56.81
NC(=O)CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CO1	REAL250004829677	0	29	-1.0	-63.59	282.92	-4.98	-68.57
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C2CCCC2=CO1	REAL250004829678	0	29	-1.0	-60.57	272.24	-0.70	-61.27
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C2CCOCC2=CO1	REAL250004829679	0	30	-1.0	-59.56	278.76	-2.59	-62.15
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829680	0	32	-1.0	-51.85	284.08	-2.00	-53.85
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829681	0	29	-1.0	-55.28	270.71	-2.56	-57.84
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=C(C(C)C)O1	REAL250004829682	0	33	-1.0	-59.20	303.96	-3.19	-62.39
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829683	0	39	-1.0	-52.66	326.51	1.11	-51.55
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829684	0	37	-1.0	-54.56	318.11	-0.97	-55.53
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004829685	0	31	-1.0	-54.85	273.80	-0.52	-55.37
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CS1	REAL250004829686	0	25	-1.0	-57.29	257.60	-0.87	-58.16
CC1=COC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1C	REAL250004829687	0	28	-1.0	-58.18	266.07	-1.27	-59.45
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004829688	0	32	-1.0	-56.00	294.69	1.44	-54.56
O=C([N-]S(=O)(=O)C1=NNC=C1)C(C1CCC1)C1CCC1	REAL250004829689	0	38	-1.0	-55.51	315.96	1.93	-53.58
O=C(COC(F)F)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829690	0	22	-1.0	-53.20	231.10	-3.17	-56.37
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C(Cl)C=CS1	REAL250004829691	0	22	-1.0	-55.68	249.32	-1.08	-56.76
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C(C(C)C)O1	REAL250004829692	0	34	-1.0	-56.81	309.33	0.42	-56.39
CN1N=CC=C1COCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829693	0	32	-1.0	-58.89	302.11	-1.83	-60.72
COCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004829694	0	32	-1.0	-58.05	283.48	-1.50	-59.55
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CO1	REAL250004829695	0	30	-1.0	-58.05	286.64	-3.84	-61.89
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=COC(CC2CC2)=N1	REAL250004829696	0	31	-1.0	-58.17	296.76	-3.06	-61.23
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829697	0	24	-1.0	-55.96	243.16	-4.48	-60.44
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN2C=[NH+]C=C2C=C1	REAL250004829698	0	29	0.0	-62.91	274.85	1.39	-61.52
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN2C=NC=C2C=C1	REAL250004829698	1	28	-1.0	-52.25	271.43	0.88	-51.37
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829699	0	28	-1.0	-58.89	271.01	-1.20	-60.09
COC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCOCC1	REAL250004829700	0	33	-1.0	-51.40	279.03	-3.94	-55.34
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)OC=C1	REAL250004829701	0	31	-1.0	-59.44	285.63	-0.61	-60.05
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829702	0	31	-1.0	-51.77	286.99	-0.67	-52.44
COCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829703	0	32	-1.0	-60.32	300.61	-3.20	-63.52
CN1N=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1Cl	REAL250004829704	0	25	-1.0	-57.54	264.28	-2.51	-60.05
CC1(C=CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCOCC1	REAL250004829705	0	36	-1.0	-55.98	304.42	-1.26	-57.24
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN=C2CCCCN12	REAL250004829706	0	32	-1.0	-58.26	286.37	-0.21	-58.47
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC=CCC1	REAL250004829707	0	32	-1.0	-54.55	277.17	-0.13	-54.68
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN(CC2CC2)N=N1	REAL250004829708	0	31	-1.0	-58.60	296.70	-1.91	-60.51
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CS1	REAL250004829709	0	25	-1.0	-56.25	253.72	-0.87	-57.12
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NN1C(C)C	REAL250004829710	0	34	-1.0	-65.83	309.80	-0.84	-66.67
CN1N=CC(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829711	0	30	-1.0	-54.74	285.05	-2.96	-57.70
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829712	0	30	-1.0	-47.38	277.27	-0.02	-47.40
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829713	0	32	-1.0	-53.60	280.19	0.47	-53.13
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829714	0	31	-1.0	-57.40	293.63	0.78	-56.62
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829715	0	33	-1.0	-53.25	304.49	-0.26	-53.51
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829716	0	29	-1.0	-51.24	277.82	-1.11	-52.35
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)OC(C(C)C)=N1	REAL250004829717	0	33	-1.0	-55.41	303.81	-3.20	-58.61
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC1(F)F	REAL250004829718	0	22	-1.0	-53.08	230.30	-1.97	-55.05
O=C(CCCC(=O)C1CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829719	0	33	-1.0	-61.24	304.09	0.15	-61.09
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCC1	REAL250004829720	0	34	-1.0	-55.82	285.95	-0.02	-55.84
O=C(CSC(F)F)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829721	0	22	-1.0	-51.79	243.00	-2.07	-53.86
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)N=N1	REAL250004829722	0	29	-1.0	-56.30	287.72	-3.43	-59.73
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829723	0	34	-1.0	-55.19	300.83	0.63	-54.56
O=C(CCC1CCC(=O)N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829724	0	32	-1.0	-57.22	290.51	-3.45	-60.67
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1C	REAL250004829725	0	37	-1.0	-54.78	299.97	0.48	-54.30
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829726	0	30	-1.0	-54.99	274.42	-2.32	-57.31
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829727	0	33	-1.0	-53.03	288.85	-0.08	-53.11
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829728	0	37	-1.0	-56.09	313.59	1.02	-55.07
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1Cl	REAL250004829729	0	25	-1.0	-53.94	262.73	-2.48	-56.42
CC(C)(CCC(=O)[N-]S(=O)(=O)C1=NNC=C1)[N+](=O)[O-]	REAL250004829730	0	32	-1.0	-55.04	289.82	-0.90	-55.94
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CS1	REAL250004829731	0	23	-1.0	-52.43	256.38	-1.13	-53.56
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NSC=C1	REAL250004829732	0	21	-1.0	-58.37	229.40	-3.18	-61.55
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829733	0	34	-1.0	-55.91	290.85	0.27	-55.64
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829734	0	27	-1.0	-57.60	267.37	-1.33	-58.93
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829735	0	30	-1.0	-56.07	276.47	-2.23	-58.30
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NN2CCCC2=C1	REAL250004829736	0	29	-1.0	-66.70	272.11	-2.02	-68.72
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829737	0	34	-1.0	-55.69	283.61	0.32	-55.37
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C(C#N)N1	REAL250004829738	0	27	-1.0	-53.44	269.90	-1.88	-55.32
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C2CCCN2N=C1	REAL250004829739	0	29	-1.0	-60.08	272.60	-2.04	-62.12
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829740	0	30	-1.0	-60.23	270.25	-1.10	-61.33
O=C(CSC1CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829741	0	26	-1.0	-53.88	261.89	-0.76	-54.64
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C(F)(F)F)CCC1	REAL250004829742	0	28	-1.0	-51.31	267.98	-0.52	-51.83
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829743	0	31	-1.0	-58.42	291.01	-1.43	-59.85
CC1=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=NN1C	REAL250004829744	0	31	-1.0	-57.42	287.07	-1.73	-59.15
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829745	0	28	-1.0	-53.15	277.12	-1.35	-54.50
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1C[C@@H]1C1CC1	REAL250004829746	0	29	-1.0	-55.29	270.97	0.12	-55.17
COC1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004829747	0	35	-1.0	-53.94	294.88	-1.53	-55.47
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829748	0	27	-1.0	-56.05	264.98	-3.65	-59.70
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829749	0	30	-1.0	-60.26	282.44	-5.94	-66.20
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(C2CC2)=NO1	REAL250004829750	0	31	-1.0	-54.07	297.04	-0.18	-54.25
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829751	0	31	-1.0	-54.29	276.37	-0.62	-54.91
CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829752	0	33	-1.0	-67.00	303.04	-0.41	-67.41
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)(F)F	REAL250004829753	0	27	-1.0	-58.69	254.89	-1.47	-60.16
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829754	0	27	-1.0	-47.77	260.35	-2.93	-50.70
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829755	0	30	-1.0	-56.76	283.57	-3.07	-59.83
O=C(CCN1C=NC=CC1=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829756	0	30	-1.0	-57.50	286.98	-1.13	-58.63
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CS1	REAL250004829757	0	27	-1.0	-61.85	278.39	-1.08	-62.93
O=C([N-]S(=O)(=O)C1=NNC=C1)C(F)=C1CCCC1	REAL250004829758	0	29	-1.0	-54.88	268.41	-0.25	-55.13
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2CCC1CC2	REAL250004829759	0	35	-1.0	-55.45	285.09	0.48	-54.97
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CN1C(C)C	REAL250004829760	0	35	-1.0	-62.72	309.69	0.89	-61.83
N#CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829761	0	26	-1.0	-61.00	254.77	-1.28	-62.28
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829762	0	25	-1.0	-56.18	257.40	-0.94	-57.12
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829763	0	31	-1.0	-54.80	282.37	-1.20	-56.00
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829764	0	25	-1.0	-64.32	248.27	-2.86	-67.18
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NC=CC=C1Cl	REAL250004829765	0	24	-1.0	-60.66	252.80	-1.90	-62.56
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C(C2CC2)OC=N1	REAL250004829766	0	28	-1.0	-61.21	271.61	-3.73	-64.94
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C(F)C=CS1	REAL250004829767	0	22	-1.0	-59.84	240.70	-1.53	-61.37
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829768	0	34	-1.0	-53.93	294.24	-1.97	-55.90
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829769	0	31	-1.0	-55.01	281.58	0.09	-54.92
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN=CS1	REAL250004829770	0	21	-1.0	-53.99	230.73	-3.47	-57.46
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C2OCCCN2N=C1	REAL250004829771	0	30	-1.0	-64.14	280.45	-3.37	-67.51
COC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250004829772	0	32	-1.0	-52.92	278.90	-1.11	-54.03
COC1CCCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829773	0	35	-1.0	-56.90	300.17	-0.34	-57.24
CC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C(C)O1	REAL250004829774	0	27	-1.0	-59.17	263.23	-4.52	-63.69
O=C(CCCC1CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829775	0	31	-1.0	-53.02	281.39	0.20	-52.82
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829776	0	29	-1.0	-57.75	278.16	-1.93	-59.68
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC2=CN=CC=C2O1	REAL250004829777	0	27	-1.0	-54.67	268.71	-1.98	-56.65
O=C(CCC1=CN=CS1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829778	0	27	-1.0	-52.06	273.11	-1.91	-53.97
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=N1	REAL250004829779	0	30	-1.0	-58.47	284.13	-2.95	-61.42
CC(C)(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250004829780	0	34	-1.0	-51.57	283.68	0.23	-51.34
O=C(CN1CCCCC1=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829781	0	32	-1.0	-61.57	287.28	-1.60	-63.17
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829782	0	30	-1.0	-55.20	282.99	-3.80	-59.00
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C(C2CC2)N=CO1	REAL250004829783	0	28	-1.0	-56.69	271.09	-3.66	-60.35
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(F)CCCCC1	REAL250004829784	0	31	-1.0	-53.46	273.48	-0.38	-53.84
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829785	0	25	-1.0	-58.34	261.22	-2.12	-60.46
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004829786	0	31	-1.0	-52.69	300.30	0.77	-51.92
O=C(CC1CCCC(=O)N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829787	0	32	-1.0	-58.95	284.56	-3.27	-62.22
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCSC1	REAL250004829788	0	29	-1.0	-51.72	268.74	-0.64	-52.36
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NN2CCOC2=C1	REAL250004829789	0	27	-1.0	-61.34	263.06	-4.93	-66.27
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829790	0	30	-1.0	-57.57	291.96	1.15	-56.42
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=C1	REAL250004829791	0	33	-1.0	-59.87	300.65	-0.54	-60.41
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=N1	REAL250004829792	0	24	-1.0	-59.08	243.78	-4.34	-63.42
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829793	0	34	-1.0	-53.90	304.60	1.34	-52.56
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829794	0	27	-1.0	-52.00	272.24	-1.81	-53.81
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CON=C1C1CC1	REAL250004829795	0	28	-1.0	-52.70	272.65	-0.99	-53.69
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN(CCF)N=C1	REAL250004829796	0	28	-1.0	-54.32	276.93	-1.83	-56.15
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N1	REAL250004829797	0	29	-1.0	-51.34	287.97	-2.37	-53.71
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829798	0	25	-1.0	-55.88	243.55	-1.01	-56.89
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(C2CC2)=N1	REAL250004829799	0	32	-1.0	-59.32	298.47	-0.67	-59.99
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829800	0	33	-1.0	-54.74	304.49	-3.03	-57.77
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829801	0	30	-1.0	-54.74	283.24	-1.10	-55.84
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829802	0	29	-1.0	-52.67	270.68	-0.63	-53.30
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829803	0	34	-1.0	-56.27	295.11	-2.16	-58.43
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829804	0	31	-1.0	-61.87	290.15	-2.41	-64.28
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(F)CCOC1	REAL250004829805	0	26	-1.0	-51.77	247.00	-3.60	-55.37
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(CCF)CC1	REAL250004829806	0	28	-1.0	-53.45	266.44	-0.82	-54.27
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CN1C	REAL250004829807	0	32	-1.0	-64.19	290.26	0.18	-64.01
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250004829808	0	31	-1.0	-55.18	270.75	-0.46	-55.64
O=C(CN1C=C(Cl)C=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829809	0	25	-1.0	-55.17	264.08	-1.97	-57.14
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C(F)F)CCCC1	REAL250004829810	0	31	-1.0	-51.67	279.11	-0.34	-52.01
CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004829811	0	34	-1.0	-53.02	284.49	0.18	-52.84
O=C(COCC1=CC=NC=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829812	0	31	-1.0	-56.91	296.15	-1.28	-58.19
N#CCCCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829813	0	31	-1.0	-58.04	292.13	-0.06	-58.10
O=C(CC1(C(F)(F)F)CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829814	0	28	-1.0	-52.75	272.09	-0.57	-53.32
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004829815	0	32	-1.0	-52.47	288.38	-1.70	-54.17
O=C(COCC1=CC=CN=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829816	0	31	-1.0	-57.69	296.11	-1.30	-58.99
CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829817	0	32	-1.0	-57.06	299.33	-0.77	-57.83
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004829818	0	31	-1.0	-55.22	289.58	-0.36	-55.58
O=C(CC1CCC(=O)NC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829819	0	32	-1.0	-53.37	283.64	-3.64	-57.01
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN=CN=C1C1CC1	REAL250004829820	0	30	-1.0	-50.93	281.57	-0.18	-51.11
O=C(COCC1CCCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829821	0	35	-1.0	-55.72	306.73	0.17	-55.55
O=C(CC1CC2CCC1O2)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829822	0	33	-1.0	-54.03	284.72	-1.73	-55.76
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2CCC2)CCC1	REAL250004829823	0	35	-1.0	-54.66	291.35	1.00	-53.66
CC1(C)CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829824	0	35	-1.0	-56.91	296.08	0.64	-56.27
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829825	0	32	-1.0	-56.66	281.01	0.31	-56.35
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=N1	REAL250004829826	0	26	-1.0	-59.41	256.94	-2.91	-62.32
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004829827	0	30	-1.0	-58.93	264.94	-2.47	-61.40
CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829828	0	34	-1.0	-55.58	307.94	-0.92	-56.50
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829829	0	36	-1.0	-52.59	310.34	0.70	-51.89
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCCO1	REAL250004829830	0	32	-1.0	-54.63	274.44	-1.99	-56.62
COCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004829831	0	35	-1.0	-58.04	299.84	-0.94	-58.98
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004829832	0	31	-1.0	-64.67	271.69	0.47	-64.20
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCC1	REAL250004829833	0	31	-1.0	-54.25	273.64	-0.26	-54.51
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NC=C1C#N	REAL250004829834	0	28	-1.0	-53.03	280.50	-1.52	-54.55
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829835	0	30	-1.0	-51.24	272.37	-0.13	-51.37
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829836	0	34	-1.0	-56.54	292.47	-0.78	-57.32
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004829837	0	37	-1.0	-56.04	306.79	0.60	-55.44
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829838	0	28	-1.0	-64.73	266.72	-2.18	-66.91
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CN(C)N=C1	REAL250004829839	0	34	-1.0	-54.80	307.13	-0.82	-55.62
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004829840	0	32	-1.0	-56.02	294.72	1.44	-54.58
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN=CC(Cl)=C1	REAL250004829841	0	24	-1.0	-50.27	256.15	-1.80	-52.07
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829842	0	39	-1.0	-53.50	321.62	1.70	-51.80
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829843	0	36	-1.0	-53.40	300.39	0.91	-52.49
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC(=O)CC1	REAL250004829844	0	33	-1.0	-50.48	284.98	-0.95	-51.43
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NN2CCCCC2=C1	REAL250004829845	0	32	-1.0	-65.16	290.08	-1.23	-66.39
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N(C)N=C1	REAL250004829846	0	28	-1.0	-52.43	261.73	-1.68	-54.11
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829847	0	34	-1.0	-52.21	291.58	-1.81	-54.02
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC(F)CC1	REAL250004829848	0	31	-1.0	-51.47	275.32	-0.28	-51.75
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829849	0	30	-1.0	-62.10	282.53	-1.00	-63.10
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=C1C	REAL250004829850	0	30	-1.0	-62.50	278.90	-1.26	-63.76
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829851	0	28	-1.0	-51.95	267.85	-0.67	-52.62
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829852	0	31	-1.0	-59.30	293.29	-1.72	-61.02
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004829853	0	35	-1.0	-54.61	296.63	1.35	-53.26
COC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=NN1C	REAL250004829854	0	29	-1.0	-58.56	281.23	-3.53	-62.09
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004829855	0	24	-1.0	-48.62	246.26	-1.77	-50.39
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2C=CC1C2	REAL250004829856	0	30	-1.0	-55.55	263.63	-0.16	-55.71
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CN1	REAL250004829857	0	32	-1.0	-62.84	291.90	-0.66	-63.50
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829858	0	34	-1.0	-55.04	299.63	-0.69	-55.73
O=C([N-]S(=O)(=O)C1=NNC=C1)C1SCCCS1	REAL250004829859	0	27	-1.0	-57.05	269.07	-0.58	-57.63
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC2CC2C1	REAL250004829860	0	32	-1.0	-54.30	276.08	0.28	-54.02
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829861	0	28	-1.0	-53.85	265.60	0.20	-53.65
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C2NC=NC2=C1	REAL250004829862	0	28	-1.0	-64.58	270.05	-0.88	-65.46
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1(F)F	REAL250004829863	0	25	-1.0	-53.49	248.07	-1.28	-54.77
CN1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1=O	REAL250004829864	0	32	-1.0	-50.19	285.23	-2.38	-52.57
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)N1C=CC=N1	REAL250004829865	0	31	-1.0	-53.08	283.73	-1.49	-54.57
O=C([N-]S(=O)(=O)C1=NNC=C1)C(F)=C1CCC1	REAL250004829866	0	26	-1.0	-55.10	252.26	-0.83	-55.93
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829867	0	34	-1.0	-53.74	278.62	0.04	-53.70
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=N1	REAL250004829868	0	31	-1.0	-57.64	299.66	-2.16	-59.80
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCC(F)C1	REAL250004829869	0	31	-1.0	-53.94	273.73	-0.33	-54.27
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1(F)Cl	REAL250004829870	0	25	-1.0	-50.94	257.96	-0.95	-51.89
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCOCC1	REAL250004829871	0	36	-1.0	-52.38	301.59	-0.84	-53.22
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829872	0	31	-1.0	-53.14	272.05	-0.77	-53.91
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829873	0	28	-1.0	-53.58	274.56	-3.52	-57.10
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829874	0	35	-1.0	-54.69	298.94	0.72	-53.97
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(CCC2)C1	REAL250004829875	0	32	-1.0	-54.70	282.37	0.23	-54.47
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829876	0	28	-1.0	-61.23	269.99	-3.09	-64.32
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829877	0	28	-1.0	-64.67	269.58	-2.01	-66.68
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829878	0	32	-1.0	-55.57	285.86	0.35	-55.22
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC(=O)C1	REAL250004829879	0	27	-1.0	-51.60	253.82	-1.90	-53.50
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN2CCCCC2=C1	REAL250004829880	0	33	-1.0	-64.58	295.38	0.64	-63.94
COCC1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829881	0	32	-1.0	-54.00	290.49	-1.81	-55.81
CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1(F)Cl	REAL250004829882	0	28	-1.0	-47.40	277.24	-0.37	-47.77
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829883	0	34	-1.0	-52.73	304.82	0.01	-52.72
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829884	0	32	-1.0	-54.24	299.20	-1.14	-55.38
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCCC1C1CC1	REAL250004829885	0	38	-1.0	-54.46	314.38	1.59	-52.87
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NN2CCOCC2=C1	REAL250004829886	0	30	-1.0	-63.59	281.01	-3.64	-67.23
CC(C)=CCCC(C)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829887	0	40	-1.0	-52.46	336.92	1.88	-50.58
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829888	0	28	-1.0	-62.44	268.82	-2.15	-64.59
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(CF)CCC1	REAL250004829889	0	28	-1.0	-50.31	255.75	-1.03	-51.34
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=N1	REAL250004829890	0	28	-1.0	-58.47	278.14	-2.92	-61.39
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN(C2CCC2)N=N1	REAL250004829891	0	31	-1.0	-58.23	289.27	-2.35	-60.58
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829892	0	37	-1.0	-55.46	316.70	1.03	-54.43
COC(=O)C12CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)(C1)C2	REAL250004829893	0	32	-1.0	-53.70	300.35	-0.37	-54.07
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829894	0	34	-1.0	-57.35	307.12	-0.86	-58.21
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC(C2CC2)=C1	REAL250004829895	0	32	-1.0	-58.64	293.62	1.58	-57.06
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004829896	0	26	-1.0	-54.87	259.82	-2.15	-57.02
O=C(CCC1CCCCCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829897	0	40	-1.0	-52.94	320.14	1.46	-51.48
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829898	0	31	-1.0	-60.11	290.07	-2.67	-62.78
N#CCCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829899	0	28	-1.0	-53.96	270.63	-0.85	-54.81
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829900	0	31	-1.0	-54.56	286.28	-0.55	-55.11
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829901	0	31	-1.0	-58.59	288.51	0.49	-58.10
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829902	0	31	-1.0	-55.92	286.22	-0.53	-56.45
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829903	0	29	-1.0	-56.80	273.88	-0.32	-57.12
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829904	0	34	-1.0	-54.42	289.80	0.25	-54.17
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CN1	REAL250004829905	0	32	-1.0	-63.18	290.49	-0.85	-64.03
O=C(C=CC1CCCCCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829906	0	38	-1.0	-54.98	315.67	1.40	-53.58
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]1C1CCC1	REAL250004829907	0	32	-1.0	-55.96	286.97	0.62	-55.34
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004829908	0	33	-1.0	-55.21	280.36	0.37	-54.84
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)N1C=CN=C1	REAL250004829909	0	31	-1.0	-49.14	284.35	0.02	-49.12
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829910	0	31	-1.0	-62.95	290.35	-1.29	-64.24
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829911	0	28	-1.0	-63.86	275.12	-1.43	-65.29
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@]12C[C@H]1COC2	REAL250004829912	0	27	-1.0	-56.61	253.56	-2.93	-59.54
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829913	0	28	-1.0	-58.18	283.74	-1.25	-59.43
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829914	0	34	-1.0	-62.08	302.60	-3.16	-65.24
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC1C1CCCC1	REAL250004829915	0	35	-1.0	-57.70	297.67	0.98	-56.72
CSCC1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829916	0	32	-1.0	-53.47	299.83	0.25	-53.22
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829917	0	33	-1.0	-54.93	282.94	-0.46	-55.39
NC(=O)C1=NN(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004829918	0	28	-1.0	-64.81	279.66	-5.08	-69.89
CC(C)(C)N1N=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829919	0	32	-1.0	-58.48	299.82	-2.88	-61.36
N#CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCCC1	REAL250004829920	0	35	-1.0	-58.58	299.49	0.05	-58.53
CC(C)(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829921	0	30	-1.0	-48.51	274.96	-0.85	-49.36
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829922	0	32	-1.0	-54.18	291.65	-0.25	-54.43
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829923	0	33	-1.0	-56.35	282.91	-1.23	-57.58
CC(=CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)(C)C	REAL250004829924	0	34	-1.0	-55.55	290.79	0.05	-55.50
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=NNC=C2)N=N1	REAL250004829925	0	28	-1.0	-62.57	277.45	-2.85	-65.42
O=C(CN1C=C(C2CC2)C=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829926	0	32	-1.0	-58.37	298.31	-0.35	-58.72
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(CC2(F)F)C1	REAL250004829927	0	29	-1.0	-49.98	279.05	-0.08	-50.06
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2CC2C1	REAL250004829928	0	29	-1.0	-54.42	261.06	-0.29	-54.71
CC(=CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CO1	REAL250004829929	0	29	-1.0	-54.49	276.29	-0.54	-55.03
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=NN1C(F)F	REAL250004829930	0	25	-1.0	-56.19	254.54	-1.94	-58.13
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829931	0	34	-1.0	-59.53	301.44	1.17	-58.36
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004829932	0	34	-1.0	-53.68	305.69	-0.88	-54.56
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCC2CC21	REAL250004829933	0	32	-1.0	-54.87	276.04	0.20	-54.67
O=C(CCCC1=CC=CN=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829934	0	33	-1.0	-55.56	304.52	-0.12	-55.68
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C(CF)C=C1	REAL250004829935	0	28	-1.0	-57.22	272.40	0.31	-56.91
COC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCOC1	REAL250004829936	0	33	-1.0	-56.09	286.39	-2.38	-58.47
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829937	0	28	-1.0	-54.07	271.94	-0.43	-54.50
COCCCOCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829938	0	35	-1.0	-51.75	317.48	-3.00	-54.75
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829939	0	31	-1.0	-55.55	294.50	-2.60	-58.15
CC1=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)OC=C1	REAL250004829940	0	28	-1.0	-55.86	268.10	-1.15	-57.01
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN=C2CCCN12	REAL250004829941	0	29	-1.0	-60.47	272.21	-1.13	-61.60
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829942	0	33	-1.0	-52.91	293.51	-0.12	-53.03
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(N)=N1	REAL250004829943	0	28	-1.0	-49.97	266.49	-3.43	-53.40
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C2CCCCN2C=C1	REAL250004829944	0	33	-1.0	-65.25	292.51	0.63	-64.62
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C(C2CC2)C=C1	REAL250004829945	0	32	-1.0	-57.20	293.61	1.59	-55.61
COC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCCC1	REAL250004829946	0	35	-1.0	-56.16	303.07	-0.02	-56.18
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829947	0	31	-1.0	-52.99	287.12	-0.45	-53.44
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829948	0	31	-1.0	-55.39	271.76	-0.67	-56.06
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(C1)CCCCC2	REAL250004829949	0	38	-1.0	-54.97	313.18	1.29	-53.68
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829950	0	32	-1.0	-58.31	277.12	-0.66	-58.97
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCCO1	REAL250004829951	0	35	-1.0	-54.50	296.80	-1.27	-55.77
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NOC2=C1COCC2	REAL250004829952	0	29	-1.0	-58.77	274.37	-3.04	-61.81
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN(C2CC2)N=N1	REAL250004829953	0	28	-1.0	-58.64	273.59	-2.81	-61.45
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829954	0	28	-1.0	-52.08	269.46	-0.75	-52.83
O=C(COCC(F)F)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829955	0	25	-1.0	-60.58	254.37	-2.26	-62.84
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004829956	0	35	-1.0	-55.07	297.83	0.47	-54.60
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829957	0	35	-1.0	-53.87	308.15	-1.06	-54.93
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NC=CC=C1F	REAL250004829958	0	24	-1.0	-64.60	244.81	-2.33	-66.93
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829959	0	25	-1.0	-57.39	246.18	-1.95	-59.34
COCC(OC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829960	0	29	-1.0	-53.70	270.23	-3.37	-57.07
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CC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CO1	REAL250004829963	0	31	-1.0	-52.50	285.78	-0.44	-52.94
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CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829967	0	34	-1.0	-56.15	304.01	-0.25	-56.40
COC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004829968	0	29	-1.0	-53.63	266.90	-2.65	-56.28
CCOC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250004829969	0	32	-1.0	-56.92	289.24	-0.32	-57.24
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CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829971	0	34	-1.0	-58.73	304.60	1.39	-57.34
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CC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=NC=C1	REAL250004829973	0	33	-1.0	-52.10	296.94	-0.43	-52.53
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CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829977	0	31	-1.0	-52.41	286.66	-0.76	-53.17
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829978	0	28	-1.0	-53.56	268.71	-0.35	-53.91
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829978	1	29	0.0	-49.55	271.08	0.13	-49.42
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1C	REAL250004829979	0	32	-1.0	-58.07	288.58	-0.46	-58.53
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829980	0	31	-1.0	-73.36	290.01	-1.85	-75.21
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829981	0	25	-1.0	-50.27	258.55	-1.86	-52.13
CC1=CC(C)=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004829982	0	34	-1.0	-55.60	309.61	1.40	-54.20
CCOC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004829983	0	32	-1.0	-55.66	284.16	-1.79	-57.45
CCCCC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)C	REAL250004829984	0	39	-1.0	-53.51	320.85	1.78	-51.73
COC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCC1	REAL250004829985	0	32	-1.0	-55.67	285.83	-0.60	-56.27
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004829986	0	27	-1.0	-54.59	252.95	-2.75	-57.34
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004829987	0	29	-1.0	-54.45	261.20	-0.29	-54.74
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CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004829989	0	25	-1.0	-63.07	263.39	-2.34	-65.41
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CC(=CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CS1	REAL250004829991	0	29	-1.0	-53.95	285.22	0.44	-53.51
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(CC2)C1	REAL250004829992	0	29	-1.0	-54.17	266.04	-0.25	-54.42
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)N=N1	REAL250004829993	0	30	-1.0	-58.70	284.98	-2.65	-61.35
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829994	0	28	-1.0	-56.69	268.77	-2.02	-58.71
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O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CSC=C1Cl	REAL250004829996	0	22	-1.0	-56.37	249.46	-1.15	-57.52
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]1C1CCOCC1	REAL250004829997	0	36	-1.0	-56.94	311.91	-0.64	-57.58
CCC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)(C)C	REAL250004829998	0	39	-1.0	-53.38	308.64	0.48	-52.90
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004829999	0	31	-1.0	-54.49	285.68	0.96	-53.53
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C(C(F)F)O1	REAL250004830000	0	25	-1.0	-52.56	261.90	-1.51	-54.07
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CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004830002	0	28	-1.0	-55.91	284.17	-1.46	-57.37
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=NC2=CC=NN21	REAL250004830003	0	27	-1.0	-58.06	265.62	-1.46	-59.52
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CCOC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)C	REAL250004830005	0	34	-1.0	-56.02	295.05	-0.13	-56.15
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)C	REAL250004830006	0	34	-1.0	-50.37	294.33	-2.59	-52.96
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830007	0	31	-1.0	-50.80	272.57	-3.27	-54.07
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830008	0	24	-1.0	-50.85	240.90	-2.56	-53.41
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830009	0	27	-1.0	-51.32	262.39	-1.83	-53.15
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004830010	0	29	-1.0	-54.44	279.33	-0.32	-54.76
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004830011	0	30	-1.0	-70.31	280.97	-4.67	-74.98
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830012	0	31	-1.0	-51.21	279.38	-3.77	-54.98
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1CCC(=O)O1	REAL250004830013	0	25	-1.0	-57.02	245.44	-1.56	-58.58
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830014	0	27	-1.0	-51.62	258.31	-3.65	-55.27
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CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830016	0	30	-1.0	-52.00	282.25	-1.25	-53.25
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004830017	0	28	-1.0	-56.75	274.33	-0.12	-56.87
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CC1CCCC2	REAL250004830018	0	32	-1.0	-57.33	276.36	0.20	-57.13
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C(F)F)CCC1	REAL250004830019	0	28	-1.0	-50.93	261.89	-0.94	-51.87
CC1OC(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1C	REAL250004830020	0	35	-1.0	-52.37	298.37	-1.58	-53.95
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@]12CCC[C@H]1OCC2	REAL250004830021	0	33	-1.0	-54.92	283.01	-1.82	-56.74
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830022	0	31	-1.0	-57.30	275.09	-1.45	-58.75
CSC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CO1	REAL250004830023	0	26	-1.0	-56.16	271.61	-1.41	-57.57
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=COC(C(F)F)=C1	REAL250004830024	0	25	-1.0	-56.44	262.21	-1.51	-57.95
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC(C2CC2)C1	REAL250004830025	0	32	-1.0	-55.78	286.13	0.55	-55.23
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830026	0	32	-1.0	-70.11	289.09	-2.11	-72.22
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004830027	0	29	-1.0	-54.56	285.44	0.39	-54.17
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(F)CCOCC1	REAL250004830028	0	29	-1.0	-52.57	265.18	-2.80	-55.37
CC1C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1C1CC1	REAL250004830029	0	32	-1.0	-56.18	289.01	0.61	-55.57
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCC12CC2	REAL250004830030	0	32	-1.0	-56.48	280.58	0.13	-56.35
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC2CCC1C2	REAL250004830031	0	35	-1.0	-57.43	287.47	0.34	-57.09
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1C	REAL250004830032	0	31	-1.0	-53.94	283.86	-2.29	-56.23
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830033	0	31	-1.0	-52.04	278.50	-1.17	-53.21
COCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004830034	0	32	-1.0	-54.86	304.02	-2.92	-57.78
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CN=N1	REAL250004830035	0	23	-1.0	-59.15	235.29	-3.51	-62.66
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830036	0	28	-1.0	-67.38	267.76	-1.84	-69.22
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(C)O1	REAL250004830037	0	32	-1.0	-51.73	284.18	-2.04	-53.77
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2CC1C1CC12	REAL250004830038	0	33	-1.0	-56.07	270.10	0.28	-55.79
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(C)=N1	REAL250004830039	0	31	-1.0	-57.42	288.48	-1.37	-58.79
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004830040	0	28	-1.0	-51.36	282.61	-1.41	-52.77
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)C(C)(C)C	REAL250004830041	0	39	-1.0	-53.80	302.69	0.26	-53.54
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCNC1=O	REAL250004830042	0	32	-1.0	-56.10	277.69	-3.53	-59.63
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004830043	0	34	-1.0	-52.65	306.08	-0.55	-53.20
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004830044	0	27	-1.0	-59.59	265.42	-1.71	-61.30
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830045	0	27	-1.0	-48.84	262.22	-1.70	-50.54
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830046	0	36	-1.0	-56.59	320.02	-0.25	-56.84
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CO1	REAL250004830047	0	23	-1.0	-49.84	247.97	-2.11	-51.95
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN(C(F)F)N=C1	REAL250004830048	0	25	-1.0	-54.18	261.40	-2.71	-56.89
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004830049	0	31	-1.0	-56.29	300.42	0.77	-55.52
CCOCCCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830050	0	37	-1.0	-54.66	326.81	-0.54	-55.20
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NC=C2CCCCN21	REAL250004830051	0	32	-1.0	-62.39	287.00	-0.61	-63.00
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830052	0	24	-1.0	-59.88	240.14	-2.72	-62.60
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC12CCOCC2	REAL250004830053	0	36	-1.0	-58.34	301.31	-1.22	-59.56
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN2C=CN=C2N=C1	REAL250004830054	0	27	-1.0	-51.26	266.12	0.59	-50.67
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830055	0	32	-1.0	-56.08	286.40	0.57	-55.51
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1C	REAL250004830056	0	31	-1.0	-57.48	286.34	-1.50	-58.98
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN(CC2CC2)N=C1	REAL250004830057	0	32	-1.0	-56.24	301.63	-0.40	-56.64
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN=C2C=CNC2=C1	REAL250004830058	0	28	-1.0	-59.61	270.56	-2.40	-62.01
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)N=C1	REAL250004830059	0	33	-1.0	-60.26	303.17	-0.13	-60.39
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004830060	0	33	-1.0	-59.65	282.47	-0.81	-60.46
CSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830061	0	27	-1.0	-59.88	273.51	-3.03	-62.91
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004830062	0	23	-1.0	-57.31	238.09	-4.94	-62.25
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN=C(C2CC2)O1	REAL250004830063	0	28	-1.0	-55.77	274.78	-3.15	-58.92
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004830064	0	27	-1.0	-55.78	264.21	-4.33	-60.11
CN1CCC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C1=O	REAL250004830065	0	32	-1.0	-68.70	286.85	-0.92	-69.62
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830066	0	37	-1.0	-56.97	303.11	0.62	-56.35
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C(C2CC2)SC=N1	REAL250004830067	0	28	-1.0	-62.49	277.48	-1.44	-63.93
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004830068	0	31	-1.0	-54.88	298.07	0.57	-54.31
O=C(CC1=CC=C(F)C=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830069	0	27	-1.0	-56.52	266.67	-1.48	-58.00
CC1=COC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004830070	0	25	-1.0	-57.50	248.74	-1.93	-59.43
O=C(C=CC1=CC=CC=C1F)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830071	0	29	-1.0	-59.07	282.41	0.61	-58.46
O=C(C=CC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830072	0	29	-1.0	-53.80	283.13	0.65	-53.15
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CN2N=CC=C12	REAL250004830073	0	28	-1.0	-58.72	269.50	-0.45	-59.17
O=C(CC1CCNC1=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830074	0	29	-1.0	-67.29	265.22	-3.23	-70.52
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830075	0	28	-1.0	-54.45	262.38	-5.12	-59.57
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)NC=N1	REAL250004830076	0	25	-1.0	-54.85	243.55	-2.56	-57.41
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)C3=NNC=C3)CC2)=C1	REAL250004830077	0	31	-1.0	-51.73	290.51	0.04	-51.69
CN1C=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC1=O	REAL250004830078	0	27	-1.0	-63.25	265.53	-2.12	-65.37
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004830079	0	34	-1.0	-56.70	298.37	-3.40	-60.10
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CCC[NH+](CCC1)C2	REAL250004830080	0	38	0.0	-63.87	301.43	-0.03	-63.90
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830081	0	33	-1.0	-53.19	283.09	0.39	-52.80
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C2(CC2)C12CC2	REAL250004830082	0	30	-1.0	-57.41	282.23	0.83	-56.58
CC(C)(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)CC(F)F	REAL250004830083	0	33	-1.0	-51.54	284.54	-0.30	-51.84
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC=CCC1	REAL250004830084	0	32	-1.0	-53.83	274.97	0.13	-53.70
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1C	REAL250004830085	0	32	-1.0	-63.17	290.40	0.34	-62.83
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC(F)(F)C1	REAL250004830086	0	28	-1.0	-55.74	263.51	-0.93	-56.67
CC(C)OC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004830087	0	35	-1.0	-55.68	302.51	-1.12	-56.80
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC(=O)N1	REAL250004830088	0	29	-1.0	-52.66	267.93	-4.41	-57.07
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830089	0	31	-1.0	-62.98	285.24	-1.07	-64.05
O=C(C=CC1=CSC=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830090	0	26	-1.0	-55.97	266.83	-0.46	-56.43
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CO1	REAL250004830091	0	33	-1.0	-58.84	305.42	-3.46	-62.30
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830092	0	32	-1.0	-53.71	291.45	0.88	-52.83
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830093	0	31	-1.0	-51.22	268.64	-0.62	-51.84
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)(C1)C2	REAL250004830094	0	38	-1.0	-55.98	327.70	1.44	-54.54
CC1COC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830095	0	29	-1.0	-57.10	263.71	-1.67	-58.77
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1CCO[C@H]1C1CC1	REAL250004830096	0	33	-1.0	-53.51	291.69	-1.06	-54.57
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004830097	0	34	-1.0	-64.23	306.74	-0.43	-64.66
CC1(C)COC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830098	0	35	-1.0	-58.61	303.51	-0.73	-59.34
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830099	0	32	-1.0	-54.62	281.02	-2.36	-56.98
O=C(CC1CCC2(CCC2)O1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830100	0	36	-1.0	-60.58	310.96	0.17	-60.41
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004830101	0	32	-1.0	-53.77	281.32	0.08	-53.69
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCOC2(CCC2)C1	REAL250004830102	0	36	-1.0	-54.16	305.76	-0.87	-55.03
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC=CCCC1	REAL250004830103	0	35	-1.0	-53.97	287.38	0.48	-53.49
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830104	0	32	-1.0	-56.31	288.78	-0.49	-56.80
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=NN1C1CC1	REAL250004830105	0	29	-1.0	-53.76	274.74	-0.72	-54.48
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830106	0	27	-1.0	-49.69	262.21	-1.69	-51.38
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCCO1	REAL250004830107	0	32	-1.0	-55.66	275.13	-1.04	-56.70
O=C(COCC1=CC=CC=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830108	0	31	-1.0	-56.86	294.03	-1.21	-58.07
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2CC2)CCC1	REAL250004830109	0	32	-1.0	-55.74	276.97	0.32	-55.42
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2CC2)CC1	REAL250004830110	0	29	-1.0	-55.44	261.47	0.09	-55.35
COC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCSC1	REAL250004830111	0	30	-1.0	-52.06	274.49	-2.32	-54.38
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2CCCCC2)CC1	REAL250004830112	0	38	-1.0	-57.02	314.93	1.71	-55.31
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830113	0	28	-1.0	-60.44	272.69	-1.48	-61.92
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830114	0	33	-1.0	-55.22	290.25	-1.40	-56.62
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830115	0	32	-1.0	-65.21	287.22	-4.40	-69.61
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830116	0	32	-1.0	-55.05	279.15	0.02	-55.03
C#CCSCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830117	0	24	-1.0	-55.31	257.09	-1.06	-56.37
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004830118	0	29	-1.0	-59.91	280.22	-1.95	-61.86
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NC=CC=N1	REAL250004830119	0	23	-1.0	-63.97	235.89	-3.22	-67.19
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C2CCC(=O)C21	REAL250004830120	0	28	-1.0	-54.48	255.73	-1.37	-55.85
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830121	0	29	-1.0	-63.58	280.78	-4.51	-68.09
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830122	0	32	-1.0	-53.49	292.42	-1.40	-54.89
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N(C)C1=O	REAL250004830123	0	29	-1.0	-53.46	276.22	-1.86	-55.32
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830124	0	24	-1.0	-52.58	241.78	-2.52	-55.10
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830125	0	26	-1.0	-51.18	257.72	-2.76	-53.94
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@]12C[C@H]1CCC2	REAL250004830126	0	29	-1.0	-57.22	262.76	-0.35	-57.57
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004830127	0	29	-1.0	-64.94	281.27	0.01	-64.93
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830128	0	32	-1.0	-54.06	278.86	0.27	-53.79
O=C(CC1CCCC1(F)F)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830129	0	31	-1.0	-52.11	280.95	-0.16	-52.27
O=C(CC1CCC(C2CC2)O1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830130	0	36	-1.0	-59.95	315.65	0.45	-59.50
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC[C@@H]2C[C@@H]2CC1	REAL250004830131	0	35	-1.0	-55.34	286.17	0.78	-54.56
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830132	0	29	-1.0	-53.62	281.25	0.55	-53.07
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CCC1	REAL250004830133	0	29	-1.0	-55.39	262.24	-0.60	-55.99
CCCCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004830134	0	34	-1.0	-57.16	302.84	0.59	-56.57
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)=NO1	REAL250004830135	0	27	-1.0	-60.92	262.95	-1.73	-62.65
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830136	0	39	-1.0	-54.49	304.12	0.23	-54.26
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@]12C[C@H]1COC21CCC1	REAL250004830137	0	34	-1.0	-56.25	294.33	-0.94	-57.19
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004830138	0	27	-1.0	-53.97	263.72	-1.74	-55.71
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830139	0	31	-1.0	-52.19	278.33	-0.31	-52.50
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830140	0	32	-1.0	-54.54	298.40	-0.93	-55.47
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC2=CC=CN2C=N1	REAL250004830141	0	28	-1.0	-63.62	272.30	0.82	-62.80
C=CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCCC1	REAL250004830142	0	38	-1.0	-53.00	303.19	0.85	-52.15
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830143	0	31	-1.0	-53.18	294.81	-0.51	-53.69
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004830144	0	34	-1.0	-63.35	309.05	-0.76	-64.11
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN(C2CCC2)N=C1	REAL250004830145	0	32	-1.0	-56.46	294.13	-0.87	-57.33
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC2=NC=CC=C2O1	REAL250004830146	0	27	-1.0	-58.45	268.75	-2.06	-60.51
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=NN1C1CCC1	REAL250004830147	0	32	-1.0	-53.69	288.90	-0.05	-53.74
CC1=C(C=CC(=O)[N-]S(=O)(=O)C2=NNC=C2)SC=N1	REAL250004830148	0	28	-1.0	-55.49	281.53	-1.63	-57.12
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC2=C1OCC2	REAL250004830149	0	30	-1.0	-66.19	279.35	0.26	-65.93
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)=NO1	REAL250004830150	0	30	-1.0	-55.62	285.10	-1.01	-56.63
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830151	0	37	0.0	-44.79	304.43	-0.02	-44.81
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830151	1	37	0.0	-45.54	301.31	-0.10	-45.64
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830151	1	36	-1.0	-57.13	299.99	-2.15	-59.28
O=C(C=CC1=CN=CC(F)=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830152	0	28	-1.0	-52.37	278.03	-1.12	-53.49
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830153	0	32	-1.0	-51.85	284.00	-1.99	-53.84
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830154	0	34	-1.0	-55.72	300.96	1.12	-54.60
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NC=N1	REAL250004830155	0	27	-1.0	-54.18	267.58	-4.15	-58.33
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004830156	0	27	-1.0	-57.39	267.42	-5.92	-63.31
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1CSCC(=O)N1	REAL250004830157	0	27	-1.0	-49.27	266.69	-4.27	-53.54
CC(C)(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C(F)F	REAL250004830158	0	30	-1.0	-50.20	269.96	-0.85	-51.05
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830159	0	29	-1.0	-54.97	271.09	-2.55	-57.52
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C(F)O1	REAL250004830160	0	22	-1.0	-51.51	233.27	-2.50	-54.01
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCCC1F	REAL250004830161	0	31	-1.0	-57.13	273.54	-0.37	-57.50
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830162	0	37	-1.0	-56.43	301.62	0.35	-56.08
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(C)=C1	REAL250004830163	0	30	-1.0	-60.65	277.75	-1.10	-61.75
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC=CC1	REAL250004830164	0	29	-1.0	-54.37	261.75	-0.60	-54.97
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)COC1	REAL250004830165	0	32	-1.0	-56.13	274.41	-2.62	-58.75
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C2C=COC2=CC=N1	REAL250004830166	0	27	-1.0	-63.25	265.48	-2.08	-65.33
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CCOC1CCCC2	REAL250004830167	0	36	-1.0	-57.41	293.62	-0.99	-58.40
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1C	REAL250004830168	0	30	-1.0	-62.02	279.00	-1.22	-63.24
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN2CCCCC2=N1	REAL250004830169	0	32	-1.0	-66.72	290.01	-0.51	-67.23
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830170	0	32	-1.0	-52.73	295.37	-0.29	-53.02
O=C(CC1CCCOCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830171	0	35	-1.0	-53.38	290.71	-1.12	-54.50
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004830172	0	29	-1.0	-56.25	283.14	-1.42	-57.67
CC12CCC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)(CC1)CO2	REAL250004830173	0	36	-1.0	-54.38	301.46	-1.22	-55.60
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004830174	0	37	-1.0	-56.17	303.14	0.58	-55.59
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)COC1	REAL250004830175	0	35	-1.0	-55.78	296.53	-1.75	-57.53
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)N=N1	REAL250004830176	0	27	-1.0	-65.30	262.83	-3.37	-68.67
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004830177	0	30	-1.0	-51.93	285.12	-0.96	-52.89
CC1(C)C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C1(C)C	REAL250004830178	0	37	-1.0	-55.15	309.72	0.72	-54.43
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)C2)C1	REAL250004830179	0	38	-1.0	-54.49	320.30	1.23	-53.26
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC(C)(C)C1	REAL250004830180	0	40	-1.0	-55.24	323.77	1.11	-54.13
CC(C)CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)C	REAL250004830181	0	39	-1.0	-53.94	316.93	1.50	-52.44
CC1(C)C2CCC(C2)C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830182	0	38	-1.0	-54.61	295.22	0.72	-53.89
C[C@@H](C(=O)[N-]S(=O)(=O)C1=NNC=C1)N1C=NN=N1	REAL250004830183	0	26	-1.0	-45.21	253.07	-3.26	-48.47
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830184	0	28	-1.0	-54.24	266.40	-4.60	-58.84
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004830185	0	32	-1.0	-51.98	284.92	0.11	-51.87
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(F)=C1	REAL250004830186	0	26	-1.0	-54.03	269.93	-0.06	-54.09
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC=N1	REAL250004830187	0	28	-1.0	-58.73	276.53	-5.46	-64.19
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004830188	0	28	-1.0	-69.12	275.18	-5.65	-74.77
CC1(OCC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004830189	0	35	-1.0	-56.93	300.39	-0.11	-57.04
O=C(CCC1CC(F)(F)C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830190	0	31	-1.0	-51.72	289.76	0.11	-51.61
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=C1F	REAL250004830191	0	27	-1.0	-59.04	267.03	-1.84	-60.88
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004830192	0	30	-1.0	-55.00	268.80	-2.06	-57.06
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830193	0	34	-1.0	-53.18	299.91	0.57	-52.61
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCO1	REAL250004830194	0	35	-1.0	-54.54	294.76	-1.64	-56.18
O=C(CCCCC(F)(F)F)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830195	0	30	-1.0	-51.55	289.41	-0.20	-51.75
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1C[C@@H](OC(F)F)C1	REAL250004830196	0	29	-1.0	-55.11	279.03	-2.28	-57.39
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830197	0	34	-1.0	-50.75	292.96	0.40	-50.35
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1CCC[C@H]1C1CC1	REAL250004830198	0	35	-1.0	-56.67	298.07	1.00	-55.67
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830199	0	32	-1.0	-59.73	282.22	-1.85	-61.58
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2CCCC21	REAL250004830200	0	32	-1.0	-56.30	276.15	0.11	-56.19
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830201	0	31	-1.0	-59.41	288.30	-0.97	-60.38
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CS1	REAL250004830202	0	27	-1.0	-60.51	273.55	-2.24	-62.75
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC2CC2CC1	REAL250004830203	0	35	-1.0	-54.42	283.27	0.58	-53.84
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830204	0	35	-1.0	-53.07	292.74	0.77	-52.30
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CCCOCC1	REAL250004830205	0	30	-1.0	-55.66	267.35	-2.00	-57.66
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830206	0	35	-1.0	-57.45	296.12	0.65	-56.80
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830207	0	28	-1.0	-55.82	271.60	-1.18	-57.00
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C(C2CC2)O1	REAL250004830208	0	29	-1.0	-58.48	280.25	-0.20	-58.68
CC1(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004830209	0	31	-1.0	-53.21	276.25	-0.22	-53.43
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN=C2SCCN12	REAL250004830210	0	27	-1.0	-56.44	271.24	-1.41	-57.85
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004830211	0	33	-1.0	-57.48	281.91	0.70	-56.78
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830212	0	35	-1.0	-55.32	294.90	0.65	-54.67
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830213	0	34	-1.0	-57.33	300.17	1.67	-55.66
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004830214	0	28	-1.0	-76.52	269.28	-1.02	-77.54
O=C(CC1=NOC(C2CC2)=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830215	0	31	-1.0	-60.32	294.60	-0.15	-60.47
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830216	0	29	-1.0	-56.33	276.73	0.58	-55.75
O=C(C=CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830217	0	29	-1.0	-54.77	283.14	0.65	-54.12
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004830218	0	35	-1.0	-55.11	287.32	0.71	-54.40
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830219	0	27	-1.0	-53.37	263.61	-1.94	-55.31
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN2CCOCC2=C1	REAL250004830220	0	31	-1.0	-62.53	286.49	-1.79	-64.32
COC1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004830221	0	29	-1.0	-55.29	266.91	-2.63	-57.92
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830222	0	35	-1.0	-53.52	294.34	0.97	-52.55
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004830223	0	24	-1.0	-51.78	252.33	-2.41	-54.19
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C2C=CC=CN2C=N1	REAL250004830224	0	28	-1.0	-72.27	270.95	0.61	-71.66
CCOCCOCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830225	0	35	-1.0	-53.07	317.79	-2.64	-55.71
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]1C1CCCO1	REAL250004830226	0	33	-1.0	-59.34	295.53	-1.18	-60.52
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCNC(=O)C1	REAL250004830227	0	32	-1.0	-58.69	282.32	-4.06	-62.75
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004830228	0	28	-1.0	-53.37	278.66	-0.14	-53.51
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC=CCO1	REAL250004830229	0	27	-1.0	-56.40	252.84	-1.65	-58.05
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830230	0	28	-1.0	-55.61	261.30	-0.75	-56.36
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(CC2(F)F)C1	REAL250004830231	0	29	-1.0	-49.98	279.05	-0.08	-50.06
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1C1CC1	REAL250004830232	0	32	-1.0	-59.14	288.21	1.54	-57.60
O=C(C=CC1=NC=CS1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830233	0	25	-1.0	-55.04	264.35	-2.06	-57.10
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1C	REAL250004830234	0	32	-1.0	-57.22	293.88	-0.45	-57.67
COC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CS1	REAL250004830235	0	26	-1.0	-63.31	265.48	-1.17	-64.48
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C(F)(F)C12CCC2	REAL250004830236	0	29	-1.0	-54.23	275.53	-0.03	-54.26
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830237	0	31	-1.0	-53.04	283.94	-0.15	-53.19
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCCO1	REAL250004830238	0	34	-1.0	-56.40	299.33	-0.62	-57.02
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830239	0	31	-1.0	-54.63	284.82	-2.63	-57.26
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1=NNC=C1	REAL250004830240	0	26	-1.0	-54.56	257.38	-1.74	-56.30
C[C@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830241	0	40	-1.0	-54.07	325.73	1.54	-52.53
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(C)=N1	REAL250004830242	0	34	-1.0	-56.86	309.98	-0.61	-57.47
CCCN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1C	REAL250004830243	0	34	-1.0	-56.57	308.50	-0.70	-57.27
O=C(COCC(F)(F)F)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830244	0	25	-1.0	-55.25	260.93	-2.11	-57.36
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCCO1	REAL250004830245	0	35	-1.0	-51.76	295.26	-1.49	-53.25
CCC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)C	REAL250004830246	0	33	-1.0	-52.26	277.20	0.25	-52.01
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=COC2=C1COC2	REAL250004830247	0	27	-1.0	-56.52	263.24	-3.17	-59.69
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830248	0	32	-1.0	-57.74	292.12	1.45	-56.29
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)C1=NNC=C1)CC2	REAL250004830249	0	38	-1.0	-57.27	302.45	0.65	-56.62
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2CCCO2)CCC1	REAL250004830250	0	36	-1.0	-59.49	303.34	0.33	-59.16
N#CC1=CN(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)N=C1	REAL250004830251	0	26	-1.0	-55.33	268.27	-2.04	-57.37
CC(=CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)C	REAL250004830252	0	31	-1.0	-55.11	274.77	-0.35	-55.46
O=C(CCC1=CON=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830253	0	27	-1.0	-51.91	263.17	-1.73	-53.64
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C2CCOCC21	REAL250004830254	0	30	-1.0	-58.70	261.33	-0.80	-59.50
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004830255	0	31	-1.0	-54.85	289.75	-0.32	-55.17
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C(C)O1	REAL250004830256	0	31	-1.0	-57.83	288.72	-0.23	-58.06
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C(C)O1	REAL250004830257	0	31	-1.0	-56.93	288.72	-0.22	-57.15
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830258	0	33	-1.0	-60.40	290.15	-0.38	-60.78
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830259	0	29	-1.0	-51.82	262.65	-2.71	-54.53
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004830260	0	32	-1.0	-62.88	299.58	-0.80	-63.68
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830261	0	39	-1.0	-52.99	319.24	0.83	-52.16
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C(C)O1	REAL250004830262	0	34	-1.0	-56.56	310.22	0.56	-56.00
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)OC=N1	REAL250004830263	0	27	-1.0	-55.14	261.00	-4.57	-59.71
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C(C2CCC2)OC=N1	REAL250004830264	0	31	-1.0	-60.76	287.38	-3.18	-63.94
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=CS1	REAL250004830265	0	24	-1.0	-60.05	248.40	-2.90	-62.95
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830266	0	34	-1.0	-56.26	287.84	-0.16	-56.42
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N(C)N=C1	REAL250004830267	0	34	-1.0	-53.55	302.74	-0.34	-53.89
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CSC2=NC=CN12	REAL250004830268	0	25	-1.0	-51.17	259.75	-0.75	-51.92
CSC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)C	REAL250004830269	0	31	-1.0	-52.53	287.01	-0.64	-53.17
NC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004830270	0	27	-1.0	-52.32	272.07	-7.44	-59.76
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC(C)=N1	REAL250004830271	0	30	-1.0	-54.51	282.80	-1.07	-55.58
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=C(F)C=C1	REAL250004830272	0	31	-1.0	-51.98	290.13	0.66	-51.32
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCC2=NC=NN21	REAL250004830273	0	31	-1.0	-59.60	281.87	-0.33	-59.93
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830274	0	31	-1.0	-55.76	267.67	-0.66	-56.42
COCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCO1	REAL250004830275	0	33	-1.0	-59.81	295.06	-3.42	-63.23
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)C1=NNC=C1)CC2	REAL250004830276	0	38	-1.0	-57.27	302.45	0.65	-56.62
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830277	0	29	-1.0	-62.96	271.53	-1.28	-64.24
C#CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004830278	0	30	-1.0	-56.20	274.97	-0.11	-56.31
CN1C=CC(C(C)(C)C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004830279	0	34	-1.0	-58.56	306.46	-1.09	-59.65
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC(C#N)C1	REAL250004830280	0	29	-1.0	-51.72	268.73	-1.02	-52.74
O=C(C=CC1=CC=C(F)N=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830281	0	28	-1.0	-53.95	278.02	-1.23	-55.18
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(N2C=CN=N2)CC1	REAL250004830282	0	28	-1.0	-50.10	269.41	-2.34	-52.44
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CCC(CC1)CC2	REAL250004830283	0	35	-1.0	-56.92	289.39	0.42	-56.50
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC2=NC=NN2C=C1	REAL250004830284	0	27	-1.0	-52.47	266.45	-0.10	-52.57
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004830285	0	33	-1.0	-54.98	276.69	-1.91	-56.89
CC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004830286	0	28	-1.0	-57.87	278.35	0.67	-57.20
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830287	0	34	-1.0	-54.51	295.26	-1.32	-55.83
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830288	0	28	-1.0	-54.46	267.06	-2.41	-56.87
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=NN1CCF	REAL250004830289	0	28	-1.0	-50.12	271.77	-1.38	-51.50
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=CS1	REAL250004830290	0	27	-1.0	-60.40	268.66	-2.15	-62.55
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN=C2SC=CN12	REAL250004830291	0	25	-1.0	-57.11	261.14	-0.90	-58.01
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCO1	REAL250004830292	0	27	-1.0	-55.20	251.60	-2.25	-57.45
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004830293	0	31	-1.0	-64.42	291.08	-1.25	-65.67
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830294	0	34	-1.0	-53.26	303.29	-0.12	-53.38
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830295	0	27	-1.0	-48.04	261.43	-1.24	-49.28
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830296	0	29	-1.0	-58.29	269.44	0.30	-57.99
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(CC(F)F)CCC1	REAL250004830297	0	31	-1.0	-52.51	281.56	-0.44	-52.95
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004830298	0	29	-1.0	-48.84	271.63	-0.21	-49.05
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC2=C(CCCC2)O1	REAL250004830299	0	32	-1.0	-59.26	290.36	0.06	-59.20
O=C(CN1CCNC(=O)C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830300	0	31	-1.0	-60.53	274.78	-6.87	-67.40
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830301	0	29	-1.0	-54.26	265.01	-4.29	-58.55
CCC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1=O	REAL250004830302	0	36	-1.0	-50.26	302.03	-0.07	-50.33
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC12CCC2	REAL250004830303	0	30	-1.0	-52.94	284.40	0.05	-52.89
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(C1)CCOC2	REAL250004830304	0	33	-1.0	-53.98	289.31	-1.77	-55.75
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C2CCCC2=N1	REAL250004830305	0	31	-1.0	-62.94	285.79	-0.56	-63.50
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=COC2=C1CCCC2	REAL250004830306	0	32	-1.0	-59.67	288.90	0.06	-59.61
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830307	0	37	-1.0	-55.06	307.74	0.66	-54.40
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830308	0	23	-1.0	-54.07	237.11	-3.75	-57.82
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)C3=NNC=C3)C[C@@H]21	REAL250004830309	0	35	-1.0	-55.80	295.42	0.65	-55.15
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004830310	0	31	-1.0	-61.28	290.05	-0.39	-61.67
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830311	0	31	-1.0	-53.01	280.46	-0.14	-53.15
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830312	0	28	-1.0	-60.51	267.22	-1.77	-62.28
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830313	0	30	-1.0	-54.89	285.31	-1.16	-56.05
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004830314	0	33	-1.0	-55.15	306.76	-2.99	-58.14
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN(C2COC2)N=N1	REAL250004830315	0	29	-1.0	-60.00	280.39	-5.21	-65.21
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NN(CCF)C=C1	REAL250004830316	0	28	-1.0	-61.91	276.17	-1.87	-63.78
O=C(CCC1=CC=C(F)N=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830317	0	30	-1.0	-51.45	289.46	-0.96	-52.41
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC(=O)C1	REAL250004830318	0	30	-1.0	-58.38	271.48	-1.39	-59.77
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004830319	0	27	-1.0	-53.80	273.50	-1.96	-55.76
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830320	0	36	-1.0	-53.38	298.81	0.40	-52.98
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=COC2=C1CSC2	REAL250004830321	0	27	-1.0	-55.70	273.45	-0.99	-56.69
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C(F)(F)C12CC2	REAL250004830322	0	26	-1.0	-53.78	262.74	-0.51	-54.29
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830323	0	30	-1.0	-49.01	291.05	-4.31	-53.32
COCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)OC=C1	REAL250004830324	0	29	-1.0	-56.18	279.08	-2.80	-58.98
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2C=CCC(C2)C1	REAL250004830325	0	36	-1.0	-54.88	296.78	0.95	-53.93
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004830326	0	28	-1.0	-54.70	268.96	-3.05	-57.75
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830327	0	27	-1.0	-54.64	257.93	-5.49	-60.13
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004830328	0	31	-1.0	-55.66	289.50	-1.85	-57.51
O=C(COC1CCCOC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830329	0	33	-1.0	-54.93	294.35	-2.28	-57.21
CC(C)(C)C1(C)CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830330	0	40	-1.0	-55.57	320.44	0.85	-54.72
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)=NN1C	REAL250004830331	0	34	-1.0	-58.36	310.50	-0.97	-59.33
CN1N=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1F	REAL250004830332	0	25	-1.0	-56.09	254.74	-2.92	-59.01
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1(F)F	REAL250004830333	0	28	-1.0	-52.86	264.01	-0.84	-53.70
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@]12CCC[C@H]1CC(=O)C2	REAL250004830334	0	34	-1.0	-60.58	293.13	-0.36	-60.94
O=C([N-]S(=O)(=O)C1=NNC=C1)C(F)CC1CC1	REAL250004830335	0	28	-1.0	-51.40	266.33	-0.55	-51.95
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NC=C(Cl)C=N1	REAL250004830336	0	23	-1.0	-57.07	252.68	-2.73	-59.80
O=C([N-]S(=O)(=O)C1=NNC=C1)C1COC(=O)N1	REAL250004830337	0	24	-1.0	-51.53	239.38	-6.33	-57.86
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1COC(=O)N1	REAL250004830338	0	24	-1.0	-51.87	239.17	-6.32	-58.19
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=NN1CC	REAL250004830339	0	34	-1.0	-58.10	303.31	-0.91	-59.01
CCC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250004830340	0	34	-1.0	-53.35	294.56	0.58	-52.77
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830341	0	29	-1.0	-56.30	268.14	-0.01	-56.31
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(CC(=O)N2)C1	REAL250004830342	0	30	-1.0	-54.86	279.71	-4.59	-59.45
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC2=NN=NN2C1	REAL250004830343	0	30	-1.0	-48.08	276.84	-2.89	-50.97
O=C(CCOC1CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830344	0	29	-1.0	-51.00	272.67	-2.09	-53.09
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830345	0	29	-1.0	-54.86	277.22	-3.78	-58.64
O=C(CN1N=NN=C1C1CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830346	0	30	-1.0	-55.82	288.56	-2.03	-57.85
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830347	0	27	-1.0	-55.34	269.09	-1.12	-56.46
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830348	0	27	-1.0	-51.75	264.81	-4.74	-56.49
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CON=C1C1CCC1	REAL250004830349	0	31	-1.0	-52.63	288.46	-0.51	-53.14
O=C([N-]S(=O)(=O)C1=NNC=C1)C(F)CC1CCCC1	REAL250004830350	0	34	-1.0	-52.51	296.73	0.44	-52.07
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(C1)CCCO2	REAL250004830351	0	33	-1.0	-57.88	289.39	-1.59	-59.47
COC1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)C[C@H]12	REAL250004830352	0	36	-1.0	-56.59	305.57	-0.79	-57.38
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1CCC2=CC=CC=C21	REAL250004830353	0	32	-1.0	-55.58	289.12	1.13	-54.45
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC2(CCC2)CC1	REAL250004830354	0	38	-1.0	-54.69	312.79	1.28	-53.41
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC(F)C1	REAL250004830355	0	28	-1.0	-55.44	258.95	-1.03	-56.47
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830356	0	34	-1.0	-56.46	289.74	0.12	-56.34
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(C)=CO1	REAL250004830357	0	31	-1.0	-59.86	292.19	-0.42	-60.28
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CCCC1CCC2	REAL250004830358	0	35	-1.0	-57.53	290.97	0.50	-57.03
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC(C)=N1	REAL250004830359	0	31	-1.0	-54.00	293.38	-3.20	-57.20
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830360	0	37	-1.0	-51.28	307.88	-1.47	-52.75
CCSC(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830361	0	28	-1.0	-55.05	269.76	-1.02	-56.07
O=C(CC1COCCO1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830362	0	30	-1.0	-57.30	271.79	-2.94	-60.24
CC(C)(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)(F)F	REAL250004830363	0	33	-1.0	-50.90	283.72	-0.46	-51.36
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830364	0	34	-1.0	-55.03	286.10	-0.04	-55.07
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C(F)F	REAL250004830365	0	27	-1.0	-51.99	256.42	-1.31	-53.30
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C(C)C=N1	REAL250004830366	0	30	-1.0	-53.37	277.40	-1.03	-54.40
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCC2=CC=NN21	REAL250004830367	0	32	-1.0	-60.82	287.08	-1.03	-61.85
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN=C2CCCC2=C1	REAL250004830368	0	31	-1.0	-56.68	284.94	-0.44	-57.12
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830369	0	35	-1.0	-58.38	298.45	-0.96	-59.34
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)N1C	REAL250004830370	0	33	-1.0	-58.38	303.59	-0.29	-58.67
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(C)=N1	REAL250004830371	0	32	-1.0	-49.93	294.29	-1.30	-51.23
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004830372	0	36	-1.0	-54.37	297.41	-1.22	-55.59
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NC(C)=N1	REAL250004830373	0	29	-1.0	-56.31	278.78	-2.06	-58.37
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2CCCCO2)CC1	REAL250004830374	0	36	-1.0	-54.31	308.16	-0.26	-54.57
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=NS1	REAL250004830375	0	24	-1.0	-50.24	247.56	-2.11	-52.35
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830376	0	27	-1.0	-56.62	268.95	-2.78	-59.40
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN=C(F)C(F)=C1	REAL250004830377	0	24	-1.0	-45.09	252.11	-2.32	-47.41
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830378	0	28	-1.0	-55.23	274.22	-2.25	-57.48
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830379	0	31	-1.0	-61.57	293.45	-0.90	-62.47
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1CCC2=CC=CC=C21	REAL250004830380	0	32	-1.0	-55.61	289.18	1.11	-54.50
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004830381	0	26	-1.0	-71.18	269.00	-2.27	-73.45
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C2CCOC2=C1	REAL250004830382	0	30	-1.0	-60.19	280.25	-0.67	-60.86
O=C(CC1C[C@@H]2COC[C@H]12)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830383	0	33	-1.0	-55.29	287.97	-1.60	-56.89
O=C(CN1N=NC(C2CC2)=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830384	0	30	-1.0	-55.95	290.53	-2.37	-58.32
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004830385	0	27	-1.0	-67.01	264.58	-1.40	-68.41
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830386	0	26	-1.0	-53.44	264.52	-1.78	-55.22
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830387	0	30	-1.0	-52.23	273.45	-0.83	-53.06
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830388	0	25	-1.0	-51.15	258.12	-1.05	-52.20
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830389	0	34	-1.0	-54.10	293.41	0.44	-53.66
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830390	0	34	-1.0	-53.10	298.01	0.72	-52.38
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830391	0	34	0.0	-58.82	287.91	-0.59	-59.41
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830391	1	34	0.0	-47.59	281.69	-0.38	-47.97
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830392	0	31	-1.0	-49.97	285.50	0.15	-49.82
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O=C(CC1CC2(CCC2)C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830503	0	35	-1.0	-54.15	303.49	1.01	-53.14
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC2=CC=NN2C1	REAL250004830504	0	32	-1.0	-53.30	288.26	-1.36	-54.66
CN1C=C(OCC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004830505	0	29	-1.0	-57.33	280.51	-2.23	-59.56
C=CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004830506	0	29	-1.0	-56.24	261.99	-0.34	-56.58
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CCC(C1)OC2	REAL250004830507	0	30	-1.0	-53.63	267.09	-2.52	-56.15
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830508	0	37	-1.0	-56.37	306.98	0.77	-55.60
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=NNC=C3)C[C@H]12	REAL250004830509	0	29	-1.0	-56.48	265.57	-0.34	-56.82
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830510	0	28	-1.0	-54.08	271.77	-1.16	-55.24
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC(=O)CC12CCC2	REAL250004830511	0	34	-1.0	-52.06	297.07	-0.35	-52.41
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2=CC=CN=C2C1	REAL250004830512	0	31	-1.0	-55.00	284.08	-0.66	-55.66
O=C([N-]S(=O)(=O)C1=NNC=C1)C1COC(=O)O1	REAL250004830513	0	23	-1.0	-53.01	235.39	-2.47	-55.48
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCOC1	REAL250004830514	0	32	-1.0	-54.47	279.15	-2.32	-56.79
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004830515	0	29	-1.0	-55.08	259.94	-0.39	-55.47
O=C([N-]S(=O)(=O)C1=NNC=C1)C1COC2COCC21	REAL250004830516	0	31	-1.0	-57.44	271.70	-4.06	-61.50
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004830517	0	27	-1.0	-61.33	261.75	-1.75	-63.08
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830518	0	32	-1.0	-58.77	277.41	-1.49	-60.26
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NN1C	REAL250004830519	0	28	-1.0	-64.92	267.60	-2.39	-67.31
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C2	REAL250004830520	0	33	-1.0	-54.03	295.92	0.76	-53.27
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC2C1C2(F)F	REAL250004830521	0	29	-1.0	-52.74	272.04	-0.20	-52.94
O=C(CC12CCC(CC1)C2)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830522	0	35	-1.0	-54.95	290.23	0.66	-54.29
CCCOCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830523	0	34	-1.0	-54.14	305.31	-1.31	-55.45
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN2C=NN=C2C=N1	REAL250004830524	0	26	-1.0	-53.10	261.19	-1.15	-54.25
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830525	0	39	-1.0	-53.06	311.71	0.60	-52.46
COC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C2	REAL250004830526	0	36	-1.0	-54.03	315.97	-0.81	-54.84
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NNC=C3)C[C@@H]12	REAL250004830527	0	30	-1.0	-60.15	279.14	-1.95	-62.10
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CO1	REAL250004830528	0	35	-1.0	-52.71	294.73	-1.60	-54.31
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1C(F)(F)F	REAL250004830529	0	28	-1.0	-49.93	269.57	-0.60	-50.53
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCCC12CCC2	REAL250004830530	0	38	-1.0	-55.13	301.10	1.18	-53.95
CC12CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)(CO1)CCC2	REAL250004830531	0	36	-1.0	-53.78	299.64	-1.37	-55.15
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CCCC1C2(F)F	REAL250004830532	0	29	-1.0	-55.05	273.71	-0.24	-55.29
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C(C2CC2)C=CO1	REAL250004830533	0	29	-1.0	-60.41	274.52	-0.47	-60.88
CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCO1	REAL250004830534	0	32	-1.0	-54.76	274.03	-1.16	-55.92
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004830535	0	31	-1.0	-59.91	292.45	-2.94	-62.85
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C2C3CC1C(=O)C32	REAL250004830536	0	29	-1.0	-64.79	268.35	-0.83	-65.62
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CN2N=NC=C12	REAL250004830537	0	27	-1.0	-56.33	264.39	-1.80	-58.13
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830538	0	32	-1.0	-53.97	287.06	0.55	-53.42
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004830539	0	31	-1.0	-55.56	289.00	-1.83	-57.39
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830540	0	36	-1.0	-53.91	302.34	0.31	-53.60
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CCC(F)(CC1)C2	REAL250004830541	0	32	-1.0	-53.52	281.98	-0.07	-53.59
CC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)CC(F)(F)F	REAL250004830542	0	30	-1.0	-52.87	279.48	-0.55	-53.42
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830543	0	35	-1.0	-56.31	305.20	0.91	-55.40
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCC12CCC2	REAL250004830544	0	35	-1.0	-57.37	294.11	0.59	-56.78
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1CC1(F)F	REAL250004830545	0	22	-1.0	-53.23	228.79	-1.93	-55.16
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)CN12	REAL250004830546	0	31	-1.0	-50.77	285.62	-0.50	-51.27
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1CC1(F)F	REAL250004830547	0	22	-1.0	-52.80	228.79	-1.93	-54.73
CC12CC(CC(=O)[N-]S(=O)(=O)C3=NNC=C3)(C1)CO2	REAL250004830548	0	33	-1.0	-55.61	289.40	-1.71	-57.32
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CN=C2C=CC=CN12	REAL250004830549	0	28	-1.0	-60.56	268.81	0.05	-60.51
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004830550	0	38	-1.0	-56.78	303.04	1.05	-55.73
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NNC=C3)C[C@@H]12	REAL250004830551	0	29	-1.0	-57.27	266.92	-0.30	-57.57
O=C(CCC12CCC(CC1)C2)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830552	0	38	-1.0	-53.25	315.37	1.38	-51.87
O=C(CC12CC(C1)C(=O)NC2)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830553	0	33	-1.0	-53.76	290.09	-3.42	-57.18
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1C#N	REAL250004830554	0	28	-1.0	-49.23	279.59	-1.44	-50.67
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1CCC(=O)O1	REAL250004830555	0	25	-1.0	-58.92	245.16	-1.56	-60.48
O=C([N-]S(=O)(=O)C1=NNC=C1)C(F)C1CCC1	REAL250004830556	0	28	-1.0	-52.62	257.61	-0.85	-53.47
O=C([N-]S(=O)(=O)C1=NNC=C1)C(F)C1CCOC1	REAL250004830557	0	29	-1.0	-51.53	265.33	-2.82	-54.35
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004830558	0	35	-1.0	-58.48	301.15	-0.31	-58.79
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(CCC2)CO1	REAL250004830559	0	33	-1.0	-58.06	289.54	-0.56	-58.62
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(CC(F)C2)C1	REAL250004830560	0	32	-1.0	-53.56	289.00	0.33	-53.23
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC2=CN=NN2C=C1	REAL250004830561	0	27	-1.0	-50.63	265.84	-1.95	-52.58
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CC(C1)OC2	REAL250004830562	0	27	-1.0	-53.06	251.01	-3.12	-56.18
O=C(CC1CC2(CCC2)CO1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830563	0	36	-1.0	-58.58	310.42	-0.08	-58.66
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C(CCF)C=C1	REAL250004830564	0	31	-1.0	-56.74	293.89	1.07	-55.67
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2=CSC=C2C1	REAL250004830565	0	29	-1.0	-52.38	279.27	0.09	-52.29
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004830566	0	40	-1.0	-54.29	309.68	0.91	-53.38
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004830567	0	40	-1.0	-55.82	318.33	1.20	-54.62
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004830568	0	27	-1.0	-57.62	265.07	-4.23	-61.85
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830569	0	28	-1.0	-53.17	270.78	-0.58	-53.75
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830570	0	32	-1.0	-50.60	284.30	-3.90	-54.50
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830571	0	34	-1.0	-54.72	293.13	0.17	-54.55
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830572	0	29	-1.0	-56.12	259.06	-2.99	-59.11
CC1(C)CC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CO1	REAL250004830573	0	35	-1.0	-53.86	302.55	-1.35	-55.21
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCCC(=O)C1	REAL250004830574	0	33	-1.0	-53.99	283.25	-0.79	-54.78
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830575	0	30	-1.0	-51.79	284.43	-2.55	-54.34
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC2(CCC2)O1	REAL250004830576	0	33	-1.0	-58.94	291.12	-0.32	-59.26
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004830577	0	37	-1.0	-54.03	299.47	0.67	-53.36
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C2CCC2=C1	REAL250004830578	0	29	-1.0	-59.82	272.09	0.86	-58.96
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@@H]1C(F)F	REAL250004830579	0	25	-1.0	-52.77	244.30	-1.15	-53.92
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NC2=NC=CN2C=C1	REAL250004830580	0	27	-1.0	-64.44	266.81	0.48	-63.96
CC1=NNC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1Cl	REAL250004830581	0	25	-1.0	-49.92	262.55	-3.14	-53.06
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC(=O)C1	REAL250004830582	0	25	-1.0	-47.07	255.79	-2.40	-49.47
CC12CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)(C1)CCO2	REAL250004830583	0	33	-1.0	-53.94	285.38	-1.79	-55.73
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830584	0	31	-1.0	-54.48	282.80	-0.84	-55.32
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830585	0	30	-1.0	-55.11	273.29	-1.17	-56.28
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC(C2CCC2)C1	REAL250004830586	0	35	-1.0	-56.00	301.80	1.03	-54.97
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCC2(CCC2)C1	REAL250004830587	0	38	-1.0	-55.38	312.81	1.28	-54.10
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CCCC1	REAL250004830588	0	32	-1.0	-55.64	277.01	-0.07	-55.71
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC2=C1COC2	REAL250004830589	0	30	-1.0	-58.37	277.88	-1.22	-59.59
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCS1	REAL250004830590	0	32	-1.0	-51.73	280.91	0.20	-51.53
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2CCC2)CC1	REAL250004830591	0	32	-1.0	-57.12	279.42	0.35	-56.77
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2=CC=NC=C2)CC1	REAL250004830592	0	31	-1.0	-54.41	283.29	0.11	-54.30
COC12CCC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)(CC1)C2	REAL250004830593	0	36	-1.0	-55.91	306.59	-1.31	-57.22
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830594	0	30	-1.0	-52.66	272.29	-0.82	-53.48
COC1CC(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830595	0	35	-1.0	-54.90	309.98	-1.11	-56.01
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NO1	REAL250004830596	0	30	-1.0	-59.25	281.91	-1.15	-60.40
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(F)CC2(CCC2)C1	REAL250004830597	0	32	-1.0	-53.67	288.71	0.27	-53.40
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NNC=C1C1CCC1	REAL250004830598	0	32	-1.0	-64.48	289.93	-1.54	-66.02
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C(C2CCC2)C=NN1	REAL250004830598	1	32	-1.0	-53.34	290.29	-1.58	-54.92
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@]12COC[C@H]1C2(F)F	REAL250004830599	0	27	-1.0	-53.12	264.60	-2.81	-55.93
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830600	0	24	-1.0	-57.79	241.81	-1.05	-58.84
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830601	0	32	-1.0	-56.70	286.07	-4.41	-61.11
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CS1	REAL250004830602	0	28	-1.0	-56.42	273.98	-0.12	-56.54
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830603	0	34	0.0	-61.11	292.09	-0.46	-61.57
CCCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=N1	REAL250004830604	0	33	-1.0	-58.11	308.34	-1.93	-60.04
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NN1C	REAL250004830605	0	34	-1.0	-64.18	311.14	-0.86	-65.04
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004830606	0	34	-1.0	-52.30	308.22	-0.26	-52.56
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NO1	REAL250004830607	0	33	-1.0	-57.87	303.61	-0.50	-58.37
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830608	0	31	-1.0	-59.09	292.50	-0.35	-59.44
O=C([N-]S(=O)(=O)C1=NNC=C1)C(F)C1CCOCC1	REAL250004830609	0	32	-1.0	-51.97	281.75	-2.03	-54.00
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830610	0	30	-1.0	-55.34	268.13	-1.15	-56.49
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC2CC2C1	REAL250004830611	0	30	-1.0	-50.30	274.09	-0.52	-50.82
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830612	0	36	-1.0	-52.46	309.35	-0.89	-53.35
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830613	0	32	-1.0	-50.61	285.16	-4.09	-54.70
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004830614	0	30	-1.0	-55.05	274.70	-3.81	-58.86
CC1CC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C(C)O1	REAL250004830615	0	35	-1.0	-51.79	297.66	-1.51	-53.30
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=COC(Cl)=C1	REAL250004830616	0	22	-1.0	-52.01	244.22	-2.01	-54.02
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)SC(F)=C1	REAL250004830617	0	25	-1.0	-50.47	258.91	-0.79	-51.26
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)[C@@H]1C(F)F	REAL250004830618	0	31	-1.0	-57.76	277.33	-0.02	-57.78
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC(C2CC2)=CC=N1	REAL250004830619	0	31	-1.0	-61.07	289.71	-0.32	-61.39
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(C)=N1	REAL250004830620	0	30	-1.0	-48.81	282.90	-5.16	-53.97
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830621	0	33	-1.0	-52.50	299.53	-0.41	-52.91
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C2C3CC1CC32	REAL250004830622	0	30	-1.0	-56.77	264.52	0.01	-56.76
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC(N2C=CN=C2)C1	REAL250004830623	0	32	-1.0	-53.69	288.97	0.25	-53.44
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCN2C=NN=C12	REAL250004830624	0	31	-1.0	-66.89	281.29	0.19	-66.70
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830625	0	29	-1.0	-55.25	268.94	-0.21	-55.46
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CN1C	REAL250004830626	0	29	-1.0	-64.36	272.77	-0.53	-64.89
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(F)=C1	REAL250004830627	0	31	-1.0	-60.70	292.02	0.99	-59.71
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004830628	0	34	0.0	-69.81	309.26	-0.26	-70.07
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830629	0	37	0.0	-47.30	299.33	0.27	-47.03
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004830629	1	37	0.0	-56.34	305.55	0.07	-56.27
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004830630	0	32	-1.0	-56.00	294.69	1.44	-54.56
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004830631	0	24	-1.0	-54.80	243.54	-5.17	-59.97
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004830632	0	31	-1.0	-55.78	283.84	0.97	-54.81
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C1CC1	REAL250004830633	0	36	-1.0	-52.42	306.29	3.84	-48.58
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004830634	0	41	-1.0	-49.97	334.93	4.36	-45.61
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004830635	0	39	-1.0	-50.31	323.53	4.96	-45.35
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004830636	0	39	-1.0	-52.62	326.21	4.30	-48.32
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004830637	0	39	-1.0	-50.97	328.68	5.13	-45.84
CCC(C)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1C	REAL250004830638	0	41	-1.0	-50.99	335.38	4.29	-46.70
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(C)=O	REAL250004830639	0	32	-1.0	-49.51	276.40	2.18	-47.33
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004830640	0	41	-1.0	-51.27	337.14	4.19	-47.08
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C(C)C	REAL250004830641	0	38	-1.0	-50.39	317.25	3.65	-46.74
CCCCC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1C	REAL250004830642	0	41	-1.0	-50.39	339.71	4.54	-45.85
CCCC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1C	REAL250004830643	0	38	-1.0	-50.05	318.21	3.76	-46.29
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004830644	0	39	-1.0	-51.36	326.71	4.60	-46.76
C=CCCC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1C	REAL250004830645	0	39	-1.0	-49.99	331.02	4.32	-45.67
CCC=CC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1C	REAL250004830646	0	39	-1.0	-52.79	331.39	4.35	-48.44
CC=C(C)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1C	REAL250004830647	0	39	-1.0	-53.70	327.15	4.35	-49.35
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004830648	0	39	-1.0	-53.01	325.98	4.51	-48.50
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004830649	0	39	-1.0	-53.06	327.66	4.51	-48.55
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004830650	0	39	-1.0	-52.89	330.97	4.67	-48.22
CCC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1C	REAL250004830651	0	35	-1.0	-49.74	296.71	2.99	-46.75
CCN(C1=CC=CC=C1C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004830652	0	39	-1.0	-53.06	327.66	4.51	-48.55
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CCOCC1	REAL250004830653	0	36	-1.0	-53.03	306.11	0.44	-52.59
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CC=CN=C1	REAL250004830654	0	31	-1.0	-53.96	285.49	0.92	-53.04
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CC=CO1	REAL250004830655	0	29	-1.0	-56.59	272.94	0.60	-55.99
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004830656	0	29	-1.0	-54.50	263.54	1.11	-53.39
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CC=CC=C1	REAL250004830657	0	32	-1.0	-57.00	290.52	2.71	-54.29
CC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830658	0	34	-1.0	-51.76	291.11	1.68	-50.08
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CCCCC1	REAL250004830659	0	38	-1.0	-53.51	315.06	2.86	-50.65
CCCCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830660	0	37	-1.0	-51.89	317.38	2.64	-49.25
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CSC=C1	REAL250004830661	0	29	-1.0	-55.85	281.68	1.56	-54.29
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C=CO1	REAL250004830662	0	32	-1.0	-55.57	291.26	1.40	-54.17
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830663	0	36	-1.0	-54.13	308.25	2.85	-51.28
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=COC=C1	REAL250004830664	0	29	-1.0	-56.36	273.26	0.60	-55.76
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CCC1	REAL250004830665	0	32	-1.0	-53.73	279.03	1.58	-52.15
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CCCC1	REAL250004830666	0	35	-1.0	-53.42	295.95	2.19	-51.23
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CC=CS1	REAL250004830667	0	29	-1.0	-55.02	281.71	1.63	-53.39
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830668	0	37	-1.0	-50.74	306.08	2.20	-48.54
CCOCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830669	0	32	-1.0	-54.19	287.46	0.66	-53.53
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830670	0	32	-1.0	-54.37	282.22	1.62	-52.75
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830671	0	37	-1.0	-52.06	313.45	2.37	-49.69
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C=N1	REAL250004830672	0	32	-1.0	-55.68	294.93	0.38	-55.30
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC=CCC1	REAL250004830673	0	36	-1.0	-52.93	306.89	2.75	-50.18
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830674	0	33	-1.0	-57.59	294.75	2.56	-55.03
CSC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830675	0	32	-1.0	-54.08	294.50	1.31	-52.77
COCCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830676	0	35	-1.0	-53.40	308.05	0.15	-53.25
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830677	0	35	-1.0	-54.83	307.68	1.35	-53.48
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830678	0	33	-1.0	-62.24	296.02	1.18	-61.06
O=C(COCC1CC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830679	0	36	-1.0	-54.70	319.14	2.24	-52.46
O=C(CC1CCCC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830680	0	38	-1.0	-53.88	316.23	2.95	-50.93
CC1CC1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830681	0	32	-1.0	-52.99	279.32	1.81	-51.18
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830682	0	37	-1.0	-51.71	307.41	2.88	-48.83
CCCCCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830683	0	40	-1.0	-51.69	338.88	3.42	-48.27
O=C(CC1CCCO1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830684	0	36	-1.0	-58.97	309.13	1.39	-57.58
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830685	0	36	-1.0	-51.96	318.97	0.99	-50.97
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)O1	REAL250004830686	0	32	-1.0	-57.29	294.86	1.42	-55.87
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)OC=C1	REAL250004830687	0	32	-1.0	-57.06	290.84	1.28	-55.78
CSCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830688	0	29	-1.0	-52.83	275.94	0.74	-52.09
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830689	0	34	-1.0	-52.60	291.55	1.61	-50.99
CSCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830690	0	32	-1.0	-49.94	297.62	1.55	-48.39
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830691	0	34	-1.0	-52.90	293.31	1.51	-51.39
CC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830692	0	31	-1.0	-52.12	273.43	0.98	-51.14
CCCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830693	0	34	-1.0	-51.91	295.88	1.86	-50.05
CCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830694	0	31	-1.0	-51.79	274.38	1.08	-50.71
O=C(CC1CC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830695	0	32	-1.0	-52.39	283.82	1.85	-50.54
CC(=CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004830696	0	36	-1.0	-54.39	310.49	3.06	-51.33
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830697	0	36	-1.0	-56.86	308.46	2.92	-53.94
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830698	0	32	-1.0	-54.40	285.83	0.40	-54.00
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830699	0	38	-1.0	-53.79	325.55	3.16	-50.63
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830700	0	32	-1.0	-54.40	285.83	0.40	-54.00
CC(CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004830701	0	38	-1.0	-51.81	320.77	3.13	-48.68
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830702	0	35	-1.0	-54.57	307.73	1.40	-53.17
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830703	0	36	-1.0	-53.80	321.77	2.02	-51.78
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CNC(=O)C1	REAL250004830704	0	33	-1.0	-50.41	293.57	-2.10	-52.51
CCCOCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830705	0	35	-1.0	-54.12	308.96	1.46	-52.66
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830706	0	35	-1.0	-53.47	306.97	1.25	-52.22
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830707	0	32	-1.0	-50.66	289.45	0.86	-49.80
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830708	0	37	-1.0	-53.75	307.54	1.99	-51.76
COC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830709	0	35	-1.0	-54.03	305.69	0.93	-53.10
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830710	0	40	-1.0	-51.71	330.84	3.10	-48.61
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CCCOC1	REAL250004830711	0	36	-1.0	-51.22	306.07	0.46	-50.76
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CSC=N1	REAL250004830712	0	28	-1.0	-59.31	276.23	-0.49	-59.80
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830713	0	35	-1.0	-55.10	303.90	2.50	-52.60
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)N=CO1	REAL250004830714	0	31	-1.0	-57.82	287.34	-2.04	-59.86
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCCC1	REAL250004830715	0	38	-1.0	-55.60	315.41	2.71	-52.89
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=COC=N1	REAL250004830716	0	28	-1.0	-57.97	267.77	-2.89	-60.86
COCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830717	0	35	-1.0	-50.29	306.26	0.07	-50.22
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830718	0	33	-1.0	-54.39	300.36	1.23	-53.16
C=CCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830719	0	32	-1.0	-51.59	287.19	1.64	-49.95
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830720	0	35	-1.0	-51.98	306.00	2.64	-49.34
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830721	0	37	-1.0	-52.18	307.45	2.17	-50.01
CC(C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C(C)(C)C	REAL250004830722	0	40	-1.0	-51.48	319.35	2.54	-48.94
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830723	0	35	-1.0	-55.64	299.33	0.84	-54.80
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830724	0	37	-1.0	-52.80	313.06	2.37	-50.43
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830725	0	40	-1.0	-52.26	329.62	2.76	-49.50
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC=CC1	REAL250004830726	0	33	-1.0	-52.76	288.42	2.09	-50.67
O=C(CC1CCOC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830727	0	36	-1.0	-52.15	307.10	0.36	-51.79
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830728	0	35	-1.0	-52.79	300.79	2.38	-50.41
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830729	0	40	-1.0	-50.89	320.30	2.68	-48.21
CCC=CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830730	0	32	-1.0	-54.24	287.56	1.68	-52.56
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004830731	0	35	-1.0	-55.17	305.73	2.28	-52.89
O=C(CCC1CCC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830732	0	38	-1.0	-53.19	322.76	3.17	-50.02
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=COCC1	REAL250004830733	0	31	-1.0	-54.40	280.64	0.18	-54.22
CC(C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004830734	0	35	-1.0	-52.35	303.38	2.45	-49.90
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCC1	REAL250004830735	0	38	-1.0	-56.44	316.77	2.62	-53.82
CCOCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830736	0	35	-1.0	-50.05	308.41	0.35	-49.70
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCC1	REAL250004830737	0	35	-1.0	-54.32	298.25	2.12	-52.20
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830738	0	35	-1.0	-51.83	308.69	2.42	-49.41
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004830739	0	38	-1.0	-56.63	327.43	3.05	-53.58
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CCCC1	REAL250004830740	0	33	-1.0	-56.73	291.07	2.20	-54.53
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)=C1	REAL250004830741	0	33	-1.0	-61.90	299.69	2.21	-59.69
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830742	0	33	-1.0	-55.89	292.06	2.31	-53.58
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCCO1	REAL250004830743	0	36	-1.0	-56.29	307.58	0.47	-55.82
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)COC1	REAL250004830744	0	36	-1.0	-54.66	307.18	0.23	-54.43
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830745	0	38	-1.0	-53.82	317.07	2.95	-50.87
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830746	0	32	-1.0	-55.22	283.31	1.68	-53.54
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC12CCC2	REAL250004830747	0	36	-1.0	-55.81	310.86	3.04	-52.77
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830748	0	40	-1.0	-52.58	323.47	2.86	-49.72
CCC(=CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)CC	REAL250004830749	0	38	-1.0	-53.93	322.65	3.11	-50.82
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004830750	0	38	-1.0	-56.08	317.27	2.78	-53.30
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004830751	0	35	-1.0	-53.37	299.35	2.20	-51.17
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004830752	0	32	-1.0	-54.04	283.10	1.77	-52.27
CSC=CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830753	0	30	-1.0	-53.41	288.54	1.22	-52.19
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830754	0	35	-1.0	-53.65	300.00	2.31	-51.34
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830755	0	32	-1.0	-54.10	293.65	1.43	-52.67
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CCCCO1	REAL250004830756	0	36	-1.0	-56.00	307.15	1.69	-54.31
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCC1	REAL250004830757	0	36	-1.0	-56.41	309.16	2.91	-53.50
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830758	0	35	-1.0	-53.65	300.00	2.31	-51.34
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)COC1	REAL250004830759	0	33	-1.0	-50.71	290.27	-0.56	-51.27
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830760	0	38	-1.0	-55.09	312.13	2.69	-52.40
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830761	0	36	-1.0	-52.01	323.16	3.16	-48.85
COCC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004830762	0	36	-1.0	-57.42	313.96	1.52	-55.90
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)OC=N1	REAL250004830763	0	31	-1.0	-53.62	285.61	-2.08	-55.70
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830764	0	34	-1.0	-50.99	314.20	0.89	-50.10
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004830765	0	38	-1.0	-53.57	317.65	2.83	-50.74
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CN=CN=C1	REAL250004830766	0	30	-1.0	-48.59	280.43	0.72	-47.87
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830767	0	40	-1.0	-54.56	323.47	2.47	-52.09
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CCOCC1	REAL250004830768	0	34	-1.0	-54.82	297.59	0.51	-54.31
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830769	0	36	-1.0	-54.31	323.49	3.33	-50.98
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCOC1	REAL250004830770	0	36	-1.0	-54.78	306.03	0.16	-54.62
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1C=CCCC1	REAL250004830771	0	36	-1.0	-54.55	306.65	2.77	-51.78
COC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCC1	REAL250004830772	0	36	-1.0	-53.73	308.82	0.43	-53.30
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830773	0	32	-1.0	-50.29	291.56	-2.01	-52.30
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830774	0	40	-1.0	-52.32	325.46	2.80	-49.52
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830775	0	33	-1.0	-53.37	301.66	2.38	-50.99
CC1(CC(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004830776	0	35	-1.0	-52.30	303.89	2.34	-49.96
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830777	0	37	-1.0	-51.86	309.34	2.35	-49.51
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830778	0	32	-1.0	-54.06	284.79	1.77	-52.29
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)=CO1	REAL250004830779	0	32	-1.0	-56.35	295.16	1.42	-54.93
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830780	0	32	-1.0	-59.56	291.98	-0.25	-59.81
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CO1	REAL250004830781	0	36	-1.0	-50.40	307.80	0.40	-50.00
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830782	0	34	-1.0	-50.26	295.36	1.71	-48.55
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830783	0	32	-1.0	-53.70	293.63	1.26	-52.44
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830784	0	32	-1.0	-54.03	284.78	1.77	-52.26
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830785	0	36	-1.0	-60.57	318.97	1.77	-58.80
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CC=NC=N1	REAL250004830786	0	30	-1.0	-54.14	281.36	0.61	-53.53
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1(F)CCC1	REAL250004830787	0	32	-1.0	-53.03	286.22	1.64	-51.39
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830788	0	40	-1.0	-52.63	334.56	3.15	-49.48
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830789	0	31	-1.0	-46.54	284.47	-0.55	-47.09
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=NC=CS1	REAL250004830790	0	28	-1.0	-55.63	276.96	-0.36	-55.99
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830791	0	35	-1.0	-44.74	305.36	1.82	-42.92
O=C(CCC(F)F)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830792	0	31	-1.0	-51.15	287.04	1.35	-49.80
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830793	0	35	-1.0	-55.62	304.29	2.37	-53.25
COC(C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004830794	0	36	-1.0	-54.62	317.99	1.94	-52.68
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830795	0	36	-1.0	-52.49	307.61	0.43	-52.06
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830796	0	40	-1.0	-52.02	331.68	3.03	-48.99
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004830797	0	38	-1.0	-53.76	319.90	2.70	-51.06
O=C(COC(F)F)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830798	0	29	-1.0	-52.39	277.20	0.05	-52.34
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)=N1	REAL250004830799	0	31	-1.0	-55.15	289.27	-1.26	-56.41
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830800	0	35	-1.0	-54.16	306.18	2.53	-51.63
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1(F)F	REAL250004830801	0	29	-1.0	-52.01	276.40	1.25	-50.76
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830802	0	40	-1.0	-51.98	334.95	3.15	-48.83
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=NSC=C1	REAL250004830803	0	28	-1.0	-57.70	275.51	0.04	-57.66
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830804	0	34	-1.0	-56.71	313.47	1.89	-54.82
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830805	0	35	-1.0	-54.03	304.05	2.38	-51.65
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN21	REAL250004830806	0	35	-1.0	-52.51	302.07	1.90	-50.61
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@H]1C[C@@H]1C1CC1	REAL250004830807	0	36	-1.0	-55.43	317.22	3.35	-52.08
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830808	0	38	-1.0	-53.30	322.47	2.60	-50.70
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830809	0	35	-1.0	-53.62	300.71	2.54	-51.08
N#CCCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830810	0	32	-1.0	-55.52	295.23	1.59	-53.93
N#CC1(CC(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004830811	0	33	-1.0	-60.41	300.87	1.94	-58.47
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)=N1	REAL250004830812	0	32	-1.0	-63.63	294.38	0.36	-63.27
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830813	0	38	-1.0	-54.04	327.69	3.32	-50.72
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CN=CS1	REAL250004830814	0	28	-1.0	-54.13	276.81	-0.23	-54.36
O=C(CCCC1CC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830815	0	38	-1.0	-53.03	327.64	3.43	-49.60
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830816	0	35	-1.0	-52.60	305.19	2.53	-50.07
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)N=N1	REAL250004830817	0	31	-1.0	-58.38	289.88	-1.12	-59.50
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830818	0	32	-1.0	-54.44	289.65	2.21	-52.23
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830819	0	36	-1.0	-51.88	316.77	2.59	-49.29
CC(C)(C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004830820	0	38	-1.0	-54.15	316.85	2.76	-51.39
CC(C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CCC1	REAL250004830821	0	38	-1.0	-53.19	319.73	2.96	-50.23
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC12CC2	REAL250004830822	0	33	-1.0	-54.52	295.85	2.56	-51.96
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C(F)=C1CCC1	REAL250004830823	0	33	-1.0	-54.31	298.37	2.39	-51.92
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1F	REAL250004830824	0	32	-1.0	-49.48	289.30	1.84	-47.64
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830825	0	38	-1.0	-52.15	318.15	2.45	-49.70
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1(F)CC1	REAL250004830826	0	29	-1.0	-52.95	270.21	1.15	-51.80
COC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004830827	0	33	-1.0	-53.52	293.88	0.28	-53.24
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CCC(=O)C1	REAL250004830828	0	34	-1.0	-51.64	300.06	1.31	-50.33
N#CCCCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830829	0	35	-1.0	-52.92	316.73	2.38	-50.54
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1(CF)CC1	REAL250004830830	0	32	-1.0	-50.86	287.97	1.86	-49.00
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@]12C[C@H]1COC2	REAL250004830831	0	34	-1.0	-51.75	299.66	0.34	-51.41
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830832	0	40	-1.0	-53.89	329.04	2.76	-51.13
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC2CC2C1	REAL250004830833	0	36	-1.0	-54.02	306.16	2.91	-51.11
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830834	0	38	-1.0	-54.76	316.33	2.56	-52.20
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830835	0	35	-1.0	-54.04	309.06	2.46	-51.58
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830836	0	32	-1.0	-56.28	292.12	1.28	-55.00
COC1CC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004830837	0	36	-1.0	-53.21	313.00	0.58	-52.63
CC(CF)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830838	0	31	-1.0	-47.43	279.22	1.09	-46.34
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@H]1[C@@H]2COC[C@@H]21	REAL250004830839	0	34	-1.0	-52.65	299.40	0.44	-52.21
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@H]1C[C@H]2C[C@H]2C1	REAL250004830840	0	36	-1.0	-53.50	307.33	2.93	-50.57
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC2(CC2)C1	REAL250004830841	0	36	-1.0	-53.37	311.98	2.99	-50.38
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830842	0	31	-1.0	-49.72	287.00	0.66	-49.06
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@H]1CCC(=O)O1	REAL250004830843	0	32	-1.0	-58.32	291.23	1.59	-56.73
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CC=CN=N1	REAL250004830844	0	30	-1.0	-58.48	281.39	-0.29	-58.77
COCC=CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830845	0	33	-1.0	-54.94	299.82	-0.04	-54.98
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830846	0	31	-1.0	-59.02	286.24	0.50	-58.52
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)=N1	REAL250004830847	0	30	-1.0	-56.43	284.19	-1.71	-58.14
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)=C1	REAL250004830848	0	32	-1.0	-56.74	294.84	1.29	-55.45
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)NC=N1	REAL250004830849	0	32	-1.0	-53.62	289.64	0.66	-52.96
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830850	0	40	-1.0	-51.88	328.91	3.64	-48.24
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830851	0	38	-1.0	-50.27	314.74	2.60	-47.67
O=C(COC1CC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830852	0	33	-1.0	-55.08	297.83	1.44	-53.64
CC1COC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004830853	0	36	-1.0	-57.09	309.83	1.52	-55.57
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1(C2CC2)CC1	REAL250004830854	0	36	-1.0	-55.30	307.71	3.32	-51.98
C#CCSCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830855	0	31	-1.0	-54.19	303.19	2.16	-52.03
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=NC=CC=N1	REAL250004830856	0	30	-1.0	-63.10	281.99	-0.00	-63.10
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830857	0	31	-1.0	-51.67	287.88	0.70	-50.97
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@]12C[C@H]1CCC2	REAL250004830858	0	36	-1.0	-56.13	308.88	2.87	-53.26
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C=CCC1	REAL250004830859	0	36	-1.0	-53.28	308.34	2.61	-50.67
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830860	0	38	-1.0	-51.90	323.77	2.91	-48.99
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CC=C(F)O1	REAL250004830861	0	29	-1.0	-50.92	279.37	0.72	-50.20
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC=CC1	REAL250004830862	0	36	-1.0	-54.29	308.19	2.62	-51.67
CC1(CCC(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004830863	0	38	-1.0	-52.15	322.35	3.00	-49.15
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CCC1F	REAL250004830864	0	32	-1.0	-58.32	285.55	1.65	-56.67
COC1(CC(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004830865	0	36	-1.0	-54.05	313.01	0.59	-53.46
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@@H]1C[C@H]1CF	REAL250004830866	0	32	-1.0	-56.35	291.43	1.90	-54.45
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830867	0	34	-1.0	-47.74	298.31	1.59	-46.15
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC=CCO1	REAL250004830868	0	34	-1.0	-55.39	298.95	1.57	-53.82
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830869	0	38	-1.0	-52.02	330.34	3.09	-48.93
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830870	0	30	-1.0	-48.44	284.40	1.52	-46.92
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830871	0	30	-1.0	-61.76	280.51	1.40	-60.36
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830872	0	35	-1.0	-51.64	308.80	2.30	-49.34
CCC(C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C(C)C	REAL250004830873	0	40	-1.0	-52.04	323.76	3.42	-48.62
CC(=CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C(C)C	REAL250004830874	0	38	-1.0	-54.17	320.87	2.87	-51.30
CC(C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)=C1CC1	REAL250004830875	0	33	-1.0	-55.83	297.78	2.63	-53.20
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC(F)C1	REAL250004830876	0	32	-1.0	-50.81	286.23	1.69	-49.12
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830877	0	31	-1.0	-50.43	280.85	1.12	-49.31
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004830878	0	38	-1.0	-55.87	313.76	2.58	-53.29
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCO1	REAL250004830879	0	34	-1.0	-55.03	297.69	0.99	-54.04
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830880	0	32	-1.0	-53.20	290.56	-2.86	-56.06
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1F	REAL250004830881	0	29	-1.0	-57.38	269.61	1.15	-56.23
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830882	0	30	-1.0	-52.92	283.21	-0.53	-53.45
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830883	0	38	-1.0	-52.07	326.56	3.08	-48.99
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830884	0	33	-1.0	-54.48	298.45	2.49	-51.99
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830885	0	36	-1.0	-55.47	314.24	3.21	-52.26
O=C(CCOC1CC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830886	0	36	-1.0	-50.23	318.78	1.13	-49.10
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830887	0	32	-1.0	-54.06	284.79	1.77	-52.29
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830888	0	38	-1.0	-55.36	325.39	3.09	-52.27
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C12CC(C1)CO2	REAL250004830889	0	34	-1.0	-57.03	297.04	0.25	-56.78
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@@H]1CC=CCC1	REAL250004830890	0	36	-1.0	-52.93	306.88	2.75	-50.18
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830891	0	34	-1.0	-52.80	303.53	1.46	-51.34
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830892	0	35	-1.0	-46.08	310.35	1.70	-44.38
CCSCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830893	0	32	-1.0	-53.10	297.41	1.64	-51.46
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)O1	REAL250004830894	0	36	-1.0	-56.90	310.23	1.70	-55.20
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830895	0	36	-1.0	-53.70	306.66	3.01	-50.69
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830896	0	36	-1.0	-54.52	322.74	3.12	-51.40
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830897	0	36	-1.0	-52.87	308.93	2.83	-50.04
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC(=O)CO1	REAL250004830898	0	32	-1.0	-51.73	291.98	-0.04	-51.77
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@]12C[C@H]1[C@H](F)C2	REAL250004830899	0	33	-1.0	-57.71	298.61	2.40	-55.31
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CCCOC1	REAL250004830900	0	34	-1.0	-54.11	297.58	0.52	-53.59
C=CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCC1	REAL250004830901	0	36	-1.0	-56.28	308.07	2.90	-53.38
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CN=C4CCCN34)C[C@H]12	REAL250004830902	0	36	-1.0	-55.59	311.51	2.89	-52.70
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830903	0	32	-1.0	-55.42	285.97	0.40	-55.02
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004830904	0	36	-1.0	-55.97	302.38	2.76	-53.21
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@@H]1CC1(F)F	REAL250004830905	0	29	-1.0	-53.09	275.05	1.30	-51.79
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@H]1CC1(F)F	REAL250004830906	0	29	-1.0	-53.16	275.04	1.30	-51.86
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN=C4CCCN34)C[C@@H]12	REAL250004830907	0	36	-1.0	-56.18	312.82	2.93	-53.25
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@@H]1CCC(=O)O1	REAL250004830908	0	32	-1.0	-58.58	291.41	1.67	-56.91
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C12CC(C1)OC2	REAL250004830909	0	34	-1.0	-52.94	297.40	0.11	-52.83
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)[C@H]1C	REAL250004830910	0	35	-1.0	-53.13	296.15	2.23	-50.90
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830911	0	36	-1.0	-52.91	303.49	0.29	-52.62
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830912	0	31	-1.0	-56.86	287.90	2.17	-54.69
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830913	0	31	-1.0	-56.17	293.25	1.19	-54.98
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830914	0	31	-1.0	-55.29	286.27	2.26	-53.03
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@H]1CC(=O)N1	REAL250004830915	0	30	-1.0	-51.25	277.35	-3.33	-54.58
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004830916	0	36	-1.0	-54.42	314.88	3.02	-51.40
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)O1	REAL250004830917	0	31	-1.0	-53.97	289.64	-1.95	-55.92
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004830918	0	26	-1.0	-58.96	268.96	1.48	-57.48
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004830919	0	26	-1.0	-55.28	259.42	1.98	-53.30
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830920	0	31	-1.0	-53.31	287.13	2.57	-50.74
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830921	0	34	-1.0	-53.70	313.42	3.52	-50.18
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004830922	0	26	-1.0	-58.47	269.27	1.48	-56.99
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004830923	0	29	-1.0	-55.18	275.63	2.48	-52.70
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004830924	0	32	-1.0	-55.13	291.96	3.08	-52.05
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830925	0	34	-1.0	-52.22	302.10	3.08	-49.14
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830926	0	29	-1.0	-56.26	283.51	1.54	-54.72
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830927	0	29	-1.0	-56.26	278.40	2.50	-53.76
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830928	0	34	-1.0	-53.92	309.46	3.26	-50.66
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830929	0	29	-1.0	-55.98	280.81	2.65	-53.33
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830930	0	34	-1.0	-53.31	303.43	3.76	-49.55
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830931	0	26	-1.0	-54.77	271.95	1.63	-53.14
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830932	0	31	-1.0	-54.32	287.57	2.50	-51.82
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830933	0	31	-1.0	-54.43	289.33	2.40	-52.03
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830934	0	28	-1.0	-53.72	269.45	1.86	-51.86
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830935	0	31	-1.0	-53.72	291.91	2.74	-50.98
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830936	0	28	-1.0	-53.69	270.39	1.96	-51.73
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004830937	0	29	-1.0	-54.17	279.84	2.74	-51.43
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830938	0	29	-1.0	-56.45	281.86	1.29	-55.16
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830939	0	29	-1.0	-56.45	281.86	1.29	-55.16
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830940	0	34	-1.0	-55.21	303.55	2.89	-52.32
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830941	0	32	-1.0	-57.01	299.91	3.38	-53.63
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004830942	0	25	-1.0	-59.96	263.79	-2.00	-61.96
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830943	0	30	-1.0	-56.64	296.41	2.11	-54.53
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830944	0	29	-1.0	-53.41	283.22	2.52	-50.89
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004830945	0	32	-1.0	-53.74	302.02	3.53	-50.21
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830946	0	34	-1.0	-53.71	303.46	3.06	-50.65
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830947	0	34	-1.0	-54.57	309.06	3.26	-51.31
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004830948	0	30	-1.0	-54.71	284.44	2.97	-51.74
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004830949	0	32	-1.0	-54.46	296.81	3.26	-51.20
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830950	0	29	-1.0	-56.31	283.59	2.57	-53.74
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2C#N)CC1	REAL250004830951	0	32	-1.0	-56.83	301.93	3.16	-53.67
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004830952	0	28	-1.0	-56.32	276.66	1.06	-55.26
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N)C1CC1	REAL250004830953	0	32	-1.0	-54.81	298.74	3.30	-51.51
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2C#N)CCC1	REAL250004830954	0	32	-1.0	-55.81	294.27	3.00	-52.81
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830955	0	32	-1.0	-53.64	304.72	3.30	-50.34
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004830956	0	30	-1.0	-57.96	286.94	3.09	-54.87
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004830957	0	30	-1.0	-58.02	288.08	3.20	-54.82
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830958	0	29	-1.0	-57.19	279.34	2.57	-54.62
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2C#N)C1	REAL250004830959	0	32	-1.0	-55.15	295.37	3.08	-52.07
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2C#N)CC1	REAL250004830960	0	29	-1.0	-55.69	279.13	2.65	-53.04
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830961	0	32	-1.0	-55.31	296.03	3.19	-52.12
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830962	0	32	-1.0	-55.38	296.04	3.19	-52.19
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2C#N)COC1	REAL250004830963	0	30	-1.0	-50.98	286.14	0.32	-50.66
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830964	0	29	-1.0	-52.33	287.30	-1.11	-53.44
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830965	0	30	-1.0	-55.05	297.69	3.26	-51.79
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2C#N)CC1	REAL250004830966	0	32	-1.0	-53.79	299.92	3.22	-50.57
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830967	0	34	-1.0	-53.44	305.36	3.23	-50.21
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830968	0	29	-1.0	-56.06	280.79	2.65	-53.41
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830969	0	29	-1.0	-56.01	280.81	2.65	-53.36
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830970	0	25	-1.0	-53.15	248.90	1.20	-51.95
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830971	0	32	-1.0	-55.06	298.93	3.42	-51.64
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830972	0	32	-1.0	-56.17	302.19	3.42	-52.75
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830973	0	32	-1.0	-56.04	299.91	3.27	-52.77
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830974	0	32	-1.0	-54.41	298.10	2.80	-51.61
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830975	0	32	-1.0	-55.28	296.74	3.42	-51.86
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830976	0	29	-1.0	-56.17	291.27	2.48	-53.69
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830977	0	32	-1.0	-54.53	301.22	3.41	-51.12
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004830978	0	30	-1.0	-56.29	291.87	3.45	-52.84
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004830979	0	26	-1.0	-54.66	266.08	2.03	-52.63
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2C#N)CC1	REAL250004830980	0	30	-1.0	-55.91	291.62	0.88	-55.03
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830981	0	32	-1.0	-56.22	305.08	3.35	-52.87
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830982	0	28	-1.0	-49.45	275.44	1.98	-47.47
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830983	0	30	-1.0	-57.32	295.84	0.85	-56.47
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004830984	0	30	-1.0	-57.18	293.85	2.33	-54.85
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004830985	0	27	-1.0	-50.72	280.42	2.40	-48.32
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004830986	0	27	-1.0	-61.73	276.40	2.28	-59.45
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830987	0	32	-1.0	-53.61	304.57	3.18	-50.43
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N)=C1CC1	REAL250004830988	0	30	-1.0	-57.84	293.80	3.52	-54.32
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830989	0	28	-1.0	-52.12	276.88	2.00	-50.12
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004830990	0	29	-1.0	-55.08	286.58	-1.97	-57.05
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004830991	0	26	-1.0	-58.69	265.62	2.04	-56.65
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004830992	0	30	-1.0	-56.61	294.46	3.39	-53.22
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830993	0	29	-1.0	-56.06	280.79	2.65	-53.41
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830994	0	29	-1.0	-56.43	281.86	1.29	-55.14
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2C#N)[C@H]1C	REAL250004830995	0	32	-1.0	-54.87	289.61	3.15	-51.72
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830996	0	28	-1.0	-57.90	289.27	2.08	-55.82
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1C#N	REAL250004830997	0	28	-1.0	-56.86	282.29	3.14	-53.72
N#CC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004830998	0	27	-1.0	-52.65	273.36	-2.45	-55.10
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=C1	REAL250004830999	0	29	-1.0	-52.62	285.15	2.16	-50.46
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004831000	0	29	-1.0	-49.65	275.62	2.66	-46.99
CSC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=C1	REAL250004831001	0	34	-1.0	-47.84	303.32	3.24	-44.60
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=C1	REAL250004831002	0	29	-1.0	-52.66	285.47	2.15	-50.51
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1	REAL250004831003	0	32	-1.0	-49.73	291.83	3.16	-46.57
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=C1	REAL250004831004	0	35	-1.0	-49.60	308.87	3.75	-45.85
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831005	0	32	-1.0	-50.52	299.67	2.22	-48.30
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C=C1	REAL250004831006	0	32	-1.0	-50.48	294.58	3.18	-47.30
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1	REAL250004831007	0	32	-1.0	-50.27	296.98	3.33	-46.94
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831008	0	29	-1.0	-49.00	288.15	2.30	-46.70
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831009	0	34	-1.0	-48.86	303.76	3.17	-45.69
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1	REAL250004831010	0	34	-1.0	-49.14	305.52	3.07	-46.07
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1	REAL250004831011	0	31	-1.0	-48.31	285.64	2.53	-45.78
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831012	0	34	-1.0	-48.15	308.09	3.42	-44.73
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831013	0	31	-1.0	-48.05	286.59	2.64	-45.41
CSC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1	REAL250004831014	0	32	-1.0	-48.62	296.05	3.41	-45.21
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831015	0	32	-1.0	-50.81	298.04	1.96	-48.85
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831016	0	32	-1.0	-50.81	298.04	1.96	-48.85
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831017	0	35	-1.0	-51.40	315.49	3.99	-47.41
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=C1	REAL250004831018	0	28	-1.0	-53.84	279.98	-1.33	-55.17
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831019	0	32	-1.0	-47.72	299.40	3.20	-44.52
CSC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=C1	REAL250004831020	0	35	-1.0	-48.17	318.21	4.20	-43.97
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1	REAL250004831021	0	33	-1.0	-49.02	300.63	3.65	-45.37
CSC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=C1	REAL250004831022	0	35	-1.0	-48.93	313.00	3.94	-44.99
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831023	0	32	-1.0	-50.43	299.77	3.25	-47.18
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(SC)C=C2)CC1	REAL250004831024	0	35	-1.0	-51.48	318.06	3.84	-47.64
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=C1	REAL250004831025	0	31	-1.0	-50.73	292.85	1.74	-48.99
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=C1	REAL250004831026	0	35	-1.0	-48.60	315.59	4.00	-44.60
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=C1	REAL250004831027	0	35	-1.0	-50.71	310.48	3.68	-47.03
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831028	0	35	-1.0	-48.07	320.90	3.98	-44.09
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1	REAL250004831029	0	33	-1.0	-52.26	303.14	3.75	-48.51
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1	REAL250004831030	0	33	-1.0	-52.11	304.27	3.87	-48.24
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831031	0	32	-1.0	-51.58	295.52	3.25	-48.33
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=C1	REAL250004831032	0	35	-1.0	-50.53	312.24	3.79	-46.74
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1	REAL250004831033	0	32	-1.0	-50.41	295.32	3.33	-47.08
CSC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=C1	REAL250004831034	0	35	-1.0	-49.74	312.22	3.87	-45.87
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=C1	REAL250004831035	0	35	-1.0	-49.75	312.22	3.87	-45.88
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831036	0	33	-1.0	-49.60	313.87	3.94	-45.66
CSC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=C1	REAL250004831037	0	35	-1.0	-48.49	316.02	3.91	-44.58
CSC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004831038	0	32	-1.0	-50.26	296.99	3.33	-46.93
CSC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004831039	0	32	-1.0	-50.26	296.99	3.33	-46.93
CCC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831040	0	28	-1.0	-47.67	265.09	1.87	-45.80
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831041	0	35	-1.0	-49.89	315.13	4.08	-45.81
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831042	0	35	-1.0	-50.37	318.39	4.09	-46.28
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831043	0	35	-1.0	-50.12	316.26	3.94	-46.18
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831044	0	35	-1.0	-48.82	314.28	3.46	-45.36
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831045	0	35	-1.0	-50.39	318.39	4.09	-46.30
CSC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=C1	REAL250004831046	0	32	-1.0	-51.60	307.44	3.16	-48.44
CSC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=C1	REAL250004831047	0	35	-1.0	-48.87	317.41	4.08	-44.79
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1	REAL250004831048	0	33	-1.0	-50.86	308.06	4.12	-46.74
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1	REAL250004831049	0	29	-1.0	-47.90	282.27	2.70	-45.20
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831050	0	35	-1.0	-50.22	321.27	4.02	-46.20
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=C1	REAL250004831051	0	31	-1.0	-43.68	291.44	2.65	-41.03
CSC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=C1	REAL250004831052	0	30	-1.0	-44.50	296.63	3.08	-41.42
CSC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=C1	REAL250004831053	0	30	-1.0	-56.94	292.57	2.96	-53.98
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831054	0	35	-1.0	-47.86	321.01	3.86	-44.00
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)C=C1	REAL250004831055	0	33	-1.0	-52.13	310.00	4.19	-47.94
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831056	0	31	-1.0	-47.07	293.06	2.68	-44.39
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=C1	REAL250004831057	0	29	-1.0	-53.69	281.82	2.71	-50.98
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1	REAL250004831058	0	33	-1.0	-50.75	310.66	4.05	-46.70
CSC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004831059	0	32	-1.0	-50.26	296.99	3.33	-46.93
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831060	0	32	-1.0	-50.79	298.04	1.95	-48.84
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=C1	REAL250004831061	0	35	-1.0	-49.47	308.32	3.97	-45.50
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831062	0	31	-1.0	-52.45	305.45	2.75	-49.70
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004831063	0	31	-1.0	-51.55	298.48	3.82	-47.73
CCOC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004831064	0	34	-1.0	-54.27	312.07	3.22	-51.05
CCOC(=O)C1=CC=CC(S(=O)(=O)[N-]C(C)=O)=C1	REAL250004831065	0	30	-1.0	-52.11	281.25	1.62	-50.49
CCOC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004831066	0	36	-1.0	-52.94	322.11	3.09	-49.85
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)OCC)=C1	REAL250004831067	0	36	-1.0	-52.61	323.06	3.19	-49.42
CCOC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC)=C1	REAL250004831068	0	33	-1.0	-52.28	301.56	2.43	-49.85
COC(=O)C1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004831069	0	30	-1.0	-56.81	286.44	0.43	-56.38
COC(=O)C1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004831070	0	33	-1.0	-56.68	302.62	0.94	-55.74
COC(=O)C1=CC=NC(S(=O)(=O)[N-]C(=O)C=C(C)C)=C1	REAL250004831071	0	33	-1.0	-57.79	305.82	0.90	-56.89
COC(=O)C1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004831072	0	33	-1.0	-57.36	307.80	1.11	-56.25
COC(=O)C1=CC=NC(S(=O)(=O)[N-]C(C)=O)=C1	REAL250004831073	0	26	-1.0	-54.61	256.37	-1.22	-55.83
COC(=O)C1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004831074	0	32	-1.0	-55.65	297.21	0.26	-55.39
CCCC(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC)=CC=N1	REAL250004831075	0	32	-1.0	-55.29	298.16	0.36	-54.93
COC(=O)C1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004831076	0	33	-1.0	-55.63	306.84	1.19	-54.44
C=CCCC(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC)=CC=N1	REAL250004831077	0	33	-1.0	-54.97	310.97	0.93	-54.04
CCC=CC(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC)=CC=N1	REAL250004831078	0	33	-1.0	-57.69	311.34	0.97	-56.72
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC)=CC=N1	REAL250004831079	0	33	-1.0	-58.86	307.13	0.95	-57.91
COC(=O)C1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004831080	0	33	-1.0	-57.44	306.13	1.10	-56.34
COC(=O)C1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004831081	0	33	-1.0	-57.36	307.81	1.10	-56.26
COC(=O)C1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004831082	0	33	-1.0	-57.33	307.80	1.10	-56.23
CCC(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC)=CC=N1	REAL250004831083	0	29	-1.0	-54.84	276.66	-0.40	-55.24
COC(=O)C1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004831084	0	33	-1.0	-57.36	307.81	1.10	-56.26
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=CC(C)=C1F	REAL250004831085	0	31	-1.0	-49.38	291.99	2.48	-46.90
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2)=CC(C)=C1F	REAL250004831086	0	31	-1.0	-46.48	282.46	2.97	-43.51
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)C)=CC(C)=C1F	REAL250004831087	0	36	-1.0	-44.74	310.17	3.56	-41.18
CC1=CC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=CC(C)=C1F	REAL250004831088	0	31	-1.0	-49.48	292.30	2.47	-47.01
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=CC(C)=C1F	REAL250004831089	0	34	-1.0	-46.43	298.67	3.48	-42.95
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCCC2)=CC(C)=C1F	REAL250004831090	0	37	-1.0	-46.30	315.71	4.07	-42.23
CCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831091	0	34	-1.0	-47.47	306.52	2.54	-44.93
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831092	0	34	-1.0	-47.25	301.44	3.50	-43.75
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2C)=CC(C)=C1F	REAL250004831093	0	34	-1.0	-47.11	303.82	3.64	-43.47
CSCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831094	0	31	-1.0	-45.96	295.00	2.62	-43.34
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831095	0	36	-1.0	-45.68	310.61	3.49	-42.19
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=CC(C)=C1F	REAL250004831096	0	36	-1.0	-45.99	312.37	3.38	-42.61
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C)=CC(C)=C1F	REAL250004831097	0	33	-1.0	-45.18	292.49	2.85	-42.33
CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831098	0	36	-1.0	-45.13	314.94	3.74	-41.39
CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831099	0	33	-1.0	-44.84	293.44	2.95	-41.89
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=CC(C)=C1F	REAL250004831100	0	34	-1.0	-45.43	302.87	3.73	-41.70
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831101	0	34	-1.0	-47.65	304.89	2.28	-45.37
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831102	0	34	-1.0	-47.65	304.89	2.28	-45.37
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831103	0	37	-1.0	-48.19	322.95	4.37	-43.82
CC1=CC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=CC(C)=C1F	REAL250004831104	0	30	-1.0	-50.65	286.81	-1.01	-51.66
C=CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831105	0	34	-1.0	-44.67	306.25	3.52	-41.15
CC1=CC(S(=O)(=O)[N-]C(=O)CCC2CC2)=CC(C)=C1F	REAL250004831106	0	37	-1.0	-45.06	325.06	4.52	-40.54
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=CC(C)=C1F	REAL250004831107	0	35	-1.0	-45.85	307.47	3.97	-41.88
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CCC2)=CC(C)=C1F	REAL250004831108	0	37	-1.0	-45.85	319.84	4.25	-41.60
CCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831109	0	34	-1.0	-47.30	306.62	3.55	-43.75
CCC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=C(F)C(C)=C2)CC1	REAL250004831110	0	37	-1.0	-48.25	324.79	4.16	-44.09
CC1=CC(S(=O)(=O)[N-]C(=O)C2=COCC2)=CC(C)=C1F	REAL250004831111	0	33	-1.0	-47.44	299.70	2.06	-45.38
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=CC(C)=C1F	REAL250004831112	0	37	-1.0	-45.43	322.42	4.32	-41.11
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=CC(C)=C1F	REAL250004831113	0	37	-1.0	-47.40	317.18	4.02	-43.38
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831114	0	37	-1.0	-45.00	327.75	4.30	-40.70
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=CC(C)=C1F	REAL250004831115	0	35	-1.0	-48.98	309.97	4.07	-44.91
CC1=CC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=CC(C)=C1F	REAL250004831116	0	35	-1.0	-48.89	311.10	4.19	-44.70
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831117	0	34	-1.0	-48.34	302.37	3.55	-44.79
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=CC(C)=C1F	REAL250004831118	0	37	-1.0	-46.43	318.41	4.07	-42.36
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=CC(C)=C1F	REAL250004831119	0	34	-1.0	-47.05	302.16	3.64	-43.41
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=CC(C)=C1F	REAL250004831120	0	37	-1.0	-46.54	319.09	4.18	-42.36
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=CC(C)=C1F	REAL250004831121	0	37	-1.0	-46.56	319.06	4.18	-42.38
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831122	0	35	-1.0	-46.61	320.72	4.25	-42.36
CC1=CC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=CC(C)=C1F	REAL250004831123	0	37	-1.0	-45.25	322.87	4.21	-41.04
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=CC(C)=C1F	REAL250004831124	0	34	-1.0	-47.12	303.83	3.64	-43.48
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=CC(C)=C1F	REAL250004831125	0	34	-1.0	-47.11	303.83	3.64	-43.47
CCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831126	0	30	-1.0	-44.59	271.94	2.19	-42.40
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831127	0	37	-1.0	-48.61	323.35	4.25	-44.36
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831128	0	37	-1.0	-47.31	325.23	4.41	-42.90
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831129	0	37	-1.0	-47.08	322.96	4.26	-42.82
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831130	0	37	-1.0	-45.75	321.13	3.78	-41.97
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831131	0	37	-1.0	-46.56	319.77	4.41	-42.15
CC1=CC(S(=O)(=O)[N-]C(=O)CCCC#N)=CC(C)=C1F	REAL250004831132	0	34	-1.0	-48.76	314.29	3.47	-45.29
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CC2C)=CC(C)=C1F	REAL250004831133	0	37	-1.0	-45.60	322.21	4.36	-41.24
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=CC(C)=C1F	REAL250004831134	0	35	-1.0	-47.55	314.89	4.44	-43.11
CC1=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=CC(C)=C1F	REAL250004831135	0	31	-1.0	-44.89	289.12	3.02	-41.87
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831136	0	37	-1.0	-47.17	328.12	4.33	-42.84
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)CF)=CC(C)=C1F	REAL250004831137	0	33	-1.0	-40.62	298.28	2.97	-37.65
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=CC(C)=C1F	REAL250004831138	0	32	-1.0	-41.73	303.43	3.40	-38.33
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=CC(C)=C1F	REAL250004831139	0	32	-1.0	-53.75	299.41	3.27	-50.48
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831140	0	37	-1.0	-44.73	327.86	4.18	-40.55
CC(C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1)=C1CC1	REAL250004831141	0	35	-1.0	-48.84	316.84	4.51	-44.33
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831142	0	33	-1.0	-43.84	299.91	3.00	-40.84
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2F)=CC(C)=C1F	REAL250004831143	0	31	-1.0	-42.19	289.25	3.07	-39.12
CC1=CC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=CC(C)=C1F	REAL250004831144	0	35	-1.0	-47.58	317.50	4.37	-43.21
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=CC(C)=C1F	REAL250004831145	0	34	-1.0	-47.12	303.83	3.64	-43.48
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831146	0	34	-1.0	-47.64	304.87	2.27	-45.37
CC1=CC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=CC(C)=C1F	REAL250004831147	0	37	-1.0	-46.21	314.65	4.31	-41.90
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831148	0	33	-1.0	-49.51	312.30	3.07	-46.44
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004831149	0	33	-1.0	-48.35	305.31	4.14	-44.21
CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL250004831150	0	32	-1.0	-49.19	280.08	0.18	-49.01
CCC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCCC2=C1	REAL250004831151	0	35	-1.0	-49.41	300.37	0.99	-48.42
O=C([N-]S(=O)(=O)CC1=CC=C(Cl)C(F)=C1)C1CC1	REAL250004831152	0	28	-1.0	-47.95	281.36	3.45	-44.50
CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C(F)=C1	REAL250004831153	0	24	-1.0	-45.77	250.53	1.87	-43.90
CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C(F)=C1	REAL250004831154	0	30	-1.0	-46.46	291.38	3.33	-43.13
CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C(F)=C1	REAL250004831155	0	30	-1.0	-46.19	292.34	3.43	-42.76
CCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C(F)=C1	REAL250004831156	0	27	-1.0	-46.01	270.84	2.66	-43.35
COCCOC1=CC=C(F)C=C1S(=O)(=O)[N-]C(C)=O	REAL250004831157	0	32	-1.0	-56.96	294.76	0.15	-56.81
O=C([N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21)C1CC1	REAL250004831158	0	31	-1.0	-58.31	276.47	4.00	-54.31
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004831159	0	36	-1.0	-56.23	304.17	4.61	-51.62
O=C([N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21)C1CCC1	REAL250004831160	0	34	-1.0	-58.15	292.67	4.52	-53.63
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004831161	0	34	-1.0	-58.92	300.52	3.59	-55.33
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004831162	0	34	-1.0	-59.18	295.43	4.54	-54.64
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004831163	0	34	-1.0	-58.97	297.84	4.70	-54.27
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004831164	0	31	-1.0	-57.27	289.01	3.67	-53.60
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004831165	0	36	-1.0	-57.20	304.62	4.54	-52.66
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004831166	0	36	-1.0	-57.31	306.38	4.43	-52.88
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004831167	0	33	-1.0	-56.67	286.49	3.90	-52.77
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004831168	0	36	-1.0	-56.65	308.94	4.78	-51.87
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004831169	0	33	-1.0	-56.38	287.44	4.00	-52.38
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COC1=CC=C(CCS(=O)(=O)[N-]C(C)=O)C=C1	REAL250004831200	0	31	-1.0	-48.00	278.93	1.39	-46.61
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COC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1	REAL250004831209	0	38	-1.0	-50.66	329.46	3.64	-47.02
COC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004831210	0	38	-1.0	-50.73	331.14	3.63	-47.10
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CCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250004831280	0	42	-1.0	-50.93	351.30	5.59	-45.34
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1	REAL250004831281	0	38	-1.0	-51.01	326.67	5.31	-45.70
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CCC2)C=C1	REAL250004831282	0	40	-1.0	-50.91	339.04	5.60	-45.31
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250004831283	0	37	-1.0	-52.36	325.81	4.91	-47.45
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(CC)CC2)C=C1	REAL250004831284	0	40	-1.0	-53.32	343.86	5.53	-47.79
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=COCC2)C=C1	REAL250004831285	0	36	-1.0	-52.60	318.89	3.40	-49.20
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C2CC2)C=C1	REAL250004831286	0	40	-1.0	-51.44	340.99	5.63	-45.81
CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250004831287	0	40	-1.0	-48.07	346.66	3.57	-44.50
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CCC2)C=C1	REAL250004831288	0	40	-1.0	-52.58	336.38	5.37	-47.21
C=CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250004831289	0	40	-1.0	-49.96	346.94	5.64	-44.32
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1	REAL250004831290	0	38	-1.0	-54.30	329.18	5.44	-48.86
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1	REAL250004831291	0	38	-1.0	-54.03	330.31	5.53	-48.50
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250004831292	0	37	-1.0	-53.67	321.56	4.91	-48.76
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC(C)C2)C=C1	REAL250004831293	0	40	-1.0	-51.81	338.86	5.47	-46.34
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1	REAL250004831294	0	37	-1.0	-52.24	321.35	5.00	-47.24
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C=CSC)C=C1	REAL250004831295	0	35	-1.0	-51.34	326.78	4.44	-46.90
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=C1	REAL250004831296	0	40	-1.0	-51.62	338.26	5.47	-46.15
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2(C)C)C=C1	REAL250004831297	0	40	-1.0	-51.59	338.25	5.47	-46.12
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)COC2)C=C1	REAL250004831298	0	38	-1.0	-47.92	328.37	2.66	-45.26
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CNC(C)=O)C=C1	REAL250004831299	0	37	-1.0	-47.92	329.51	1.23	-46.69
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250004831300	0	38	-1.0	-51.51	339.91	5.60	-45.91
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2(C)CC2)C=C1	REAL250004831301	0	40	-1.0	-50.22	342.06	5.54	-44.68
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)CC)C=C1	REAL250004831302	0	42	-1.0	-49.72	347.59	5.53	-44.19
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004831303	0	37	-1.0	-52.27	323.03	4.99	-47.28
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004831304	0	37	-1.0	-52.28	323.03	4.99	-47.29
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(F)CCC2)C=C1	REAL250004831305	0	37	-1.0	-49.98	324.28	4.86	-45.12
CCC(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250004831306	0	33	-1.0	-49.54	291.13	3.53	-46.01
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250004831307	0	40	-1.0	-53.89	342.54	5.60	-48.29
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC)C=C1	REAL250004831308	0	40	-1.0	-52.35	344.44	5.76	-46.59
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250004831309	0	40	-1.0	-52.03	342.14	5.56	-46.47
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250004831310	0	40	-1.0	-50.73	340.33	5.14	-45.59
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2CC)C=C1	REAL250004831311	0	40	-1.0	-52.36	344.43	5.76	-46.60
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCC#N)C=C1	REAL250004831312	0	37	-1.0	-53.55	333.48	4.82	-48.73
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CC2C)C=C1	REAL250004831313	0	40	-1.0	-50.86	343.45	5.74	-45.12
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1	REAL250004831314	0	38	-1.0	-52.75	334.10	5.79	-46.96
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CC2F)C=C1	REAL250004831315	0	37	-1.0	-56.31	326.04	5.08	-51.23
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1	REAL250004831316	0	34	-1.0	-49.61	308.31	4.38	-45.23
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(OC)CC2)C=C1	REAL250004831317	0	38	-1.0	-50.31	331.74	3.55	-46.76
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(CF)CC2)C=C1	REAL250004831318	0	37	-1.0	-54.81	325.54	5.40	-49.41
CCCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250004831319	0	40	-1.0	-52.20	347.30	5.69	-46.51
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)CF)C=C1	REAL250004831320	0	36	-1.0	-45.44	317.66	4.31	-41.13
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C=CCOC)C=C1	REAL250004831321	0	38	-1.0	-53.41	338.07	3.19	-50.22
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)COC2CC2)C=C1	REAL250004831322	0	38	-1.0	-53.71	336.07	4.54	-49.17
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC2F)C=C1	REAL250004831323	0	37	-1.0	-50.77	324.50	4.91	-45.86
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=C1	REAL250004831324	0	37	-1.0	-54.37	329.68	5.13	-49.24
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=C1	REAL250004831325	0	35	-1.0	-46.31	322.65	4.74	-41.57
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=C1	REAL250004831326	0	35	-1.0	-58.74	318.58	4.57	-54.17
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250004831327	0	40	-1.0	-49.79	347.05	5.52	-44.27
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)=C2CC2)C=C1	REAL250004831328	0	38	-1.0	-54.17	336.03	5.88	-48.29
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC(F)C2)C=C1	REAL250004831329	0	37	-1.0	-48.50	324.47	4.92	-43.58
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C(F)CC)C=C1	REAL250004831330	0	36	-1.0	-49.05	319.10	4.35	-44.70
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC(N)=O)C=C1	REAL250004831331	0	37	-1.0	-50.73	328.81	0.36	-50.37
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2F)C=C1	REAL250004831332	0	34	-1.0	-55.72	307.86	4.38	-51.34
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1	REAL250004831333	0	38	-1.0	-52.75	336.70	5.73	-47.02
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004831334	0	37	-1.0	-52.27	323.03	4.99	-47.28
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)OC)C=C1	REAL250004831335	0	37	-1.0	-53.04	324.08	3.51	-49.53
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=C1	REAL250004831336	0	40	-1.0	-53.23	342.52	5.64	-47.59
C#CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250004831337	0	36	-1.0	-54.68	331.49	4.29	-50.39
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(CC)C=C1	REAL250004831338	0	36	-1.0	-53.27	324.51	5.44	-47.83
CCC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=C1	REAL250004831339	0	35	-1.0	-49.24	316.09	0.25	-48.99
COC1=CC(OC)=C(S(=O)(=O)[N-]C(C)=O)C(OC)=C1	REAL250004831340	0	33	-1.0	-59.29	288.05	-0.13	-59.42
CN1N=CC2=CC(S(=O)(=O)[N-]C(=O)C3CC3)=CN=C21	REAL250004831341	0	30	-1.0	-47.09	279.79	0.77	-46.32
CC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831342	0	35	-1.0	-45.43	307.50	1.36	-44.07
CN1N=CC2=CC(S(=O)(=O)[N-]C(=O)C3CCC3)=CN=C21	REAL250004831343	0	33	-1.0	-47.02	295.97	1.27	-45.75
CCOCC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831344	0	33	-1.0	-48.09	303.85	0.33	-47.76
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831345	0	33	-1.0	-47.70	298.97	1.29	-46.41
CC1CC1C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831346	0	33	-1.0	-47.63	301.15	1.44	-46.19
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831347	0	35	-1.0	-46.35	307.94	1.29	-45.06
CC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831348	0	26	-1.0	-45.15	248.96	-0.83	-45.98
CN1N=CC2=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=CN=C21	REAL250004831349	0	35	-1.0	-46.55	309.70	1.18	-45.37
CC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831350	0	32	-1.0	-45.82	289.82	0.65	-45.17
CCCCC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831351	0	35	-1.0	-45.72	312.27	1.53	-44.19
CCCC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831352	0	32	-1.0	-45.56	290.77	0.75	-44.81
CN1N=CC2=CC(S(=O)(=O)[N-]C(=O)CC3CC3)=CN=C21	REAL250004831353	0	33	-1.0	-46.07	300.19	1.53	-44.54
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831354	0	33	-1.0	-48.28	302.22	0.07	-48.21
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831355	0	33	-1.0	-48.28	302.22	0.07	-48.21
C=CCCC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831356	0	33	-1.0	-45.28	303.58	1.31	-43.97
CCC=CC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831357	0	33	-1.0	-47.75	303.95	1.35	-46.40
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831358	0	33	-1.0	-48.77	299.71	1.35	-47.42
CN1N=CC2=CC(S(=O)(=O)[N-]C(=O)C3(C)CC3)=CN=C21	REAL250004831359	0	33	-1.0	-47.64	299.48	1.44	-46.20
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831360	0	33	-1.0	-47.58	301.15	1.44	-46.14
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831361	0	33	-1.0	-47.61	301.16	1.44	-46.17
CCC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831362	0	29	-1.0	-45.24	269.27	-0.01	-45.25
CN1N=CC2=CC(S(=O)(=O)[N-]C(=O)C3(F)CC3)=CN=C21	REAL250004831363	0	30	-1.0	-45.62	286.43	0.82	-44.80
CN1N=CC2=CC(S(=O)(=O)[N-]C(=O)C3CC3F)=CN=C21	REAL250004831364	0	30	-1.0	-51.14	285.98	0.83	-50.31
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831365	0	33	-1.0	-47.58	301.15	1.44	-46.14
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004831366	0	33	-1.0	-48.30	302.20	0.07	-48.23
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCOCC2)CCC1	REAL250004831367	0	36	-1.0	-56.93	306.15	1.35	-55.58
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCCCC2)CCC1	REAL250004831368	0	41	-1.0	-56.41	332.77	4.45	-51.96
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CCC2C3)CCC1	REAL250004831369	0	39	-1.0	-58.66	318.74	4.06	-54.60
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)CCC1	REAL250004831370	0	32	-1.0	-55.58	296.95	3.69	-51.89
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CN=C2)CCC1	REAL250004831371	0	31	-1.0	-57.64	285.52	1.85	-55.79
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CC=CS2)CCC1	REAL250004831372	0	32	-1.0	-55.56	303.15	3.32	-52.24
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CO2)CCC1	REAL250004831373	0	29	-1.0	-60.10	272.97	1.52	-58.58
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)SC=C1	REAL250004831374	0	32	-1.0	-58.53	298.64	3.18	-55.35
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)S1	REAL250004831375	0	32	-1.0	-60.14	303.53	3.34	-56.80
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)CCC1	REAL250004831376	0	33	-1.0	-59.66	305.50	2.90	-56.76
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)CCC1	REAL250004831377	0	32	-1.0	-65.84	295.11	3.68	-62.16
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2)CCC1	REAL250004831378	0	32	-1.0	-61.34	290.56	3.62	-57.72
CC(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831379	0	34	-1.0	-54.97	291.14	2.55	-52.42
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCCC2)CCC1	REAL250004831380	0	38	-1.0	-57.18	315.09	3.76	-53.42
CCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831381	0	37	-1.0	-55.59	317.45	3.54	-52.05
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CSC=C2)CCC1	REAL250004831382	0	29	-1.0	-60.22	281.71	2.48	-57.74
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C=CO1	REAL250004831383	0	32	-1.0	-59.06	291.28	2.28	-56.78
N#CC1(CS(=O)(=O)[N-]C(=O)CC2C=CCC2)CCC1	REAL250004831384	0	36	-1.0	-57.55	308.28	3.72	-53.83
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC=C2)CCC1	REAL250004831385	0	29	-1.0	-61.51	273.29	1.52	-59.99
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC2)CCC1	REAL250004831386	0	32	-1.0	-57.05	279.63	2.51	-54.54
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC2)CCC1	REAL250004831387	0	35	-1.0	-57.06	295.98	3.09	-53.97
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831388	0	35	-1.0	-59.75	306.56	4.24	-55.51
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CCCC2)CCC1	REAL250004831389	0	41	-1.0	-56.09	338.62	4.60	-51.49
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)CCC1	REAL250004831390	0	32	-1.0	-59.95	296.97	3.69	-56.26
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CS2)CCC1	REAL250004831391	0	29	-1.0	-59.34	281.74	2.54	-56.80
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831392	0	37	-1.0	-53.63	306.10	3.02	-50.61
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C=NN1C	REAL250004831393	0	35	-1.0	-59.51	310.51	1.76	-57.75
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=N1	REAL250004831394	0	34	-1.0	-63.68	307.99	2.33	-61.35
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=C1	REAL250004831395	0	35	-1.0	-62.09	311.95	4.28	-57.81
CCOCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831396	0	32	-1.0	-58.75	287.49	1.44	-57.31
CC(C)=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831397	0	32	-1.0	-57.33	282.60	2.48	-54.85
CC(C)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831398	0	37	-1.0	-55.74	313.49	3.28	-52.46
CN1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C=N1	REAL250004831399	0	32	-1.0	-59.20	294.95	1.31	-57.89
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC=CCC2)CCC1	REAL250004831400	0	36	-1.0	-56.62	306.94	3.66	-52.96
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=C(C)O1	REAL250004831401	0	35	-1.0	-59.55	313.21	3.11	-56.44
N#CCSCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831402	0	30	-1.0	-59.25	296.79	2.28	-56.97
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831403	0	33	-1.0	-62.41	294.63	3.47	-58.94
COC(=O)NCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831404	0	33	-1.0	-51.89	302.43	-1.69	-53.58
CSC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831405	0	32	-1.0	-57.96	294.54	2.22	-55.74
CCSCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831406	0	35	-1.0	-53.34	319.11	3.34	-50.00
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)O1	REAL250004831407	0	35	-1.0	-60.30	316.34	3.13	-57.17
CCC1=NNC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=C1	REAL250004831408	0	35	-1.0	-54.82	315.07	1.24	-53.58
N#CC1(CS(=O)(=O)[N-]C(=O)C2COCCO2)CCC1	REAL250004831409	0	34	-1.0	-58.07	298.04	0.49	-57.58
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831410	0	34	-1.0	-53.38	307.05	2.90	-50.48
COCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831411	0	35	-1.0	-57.47	308.08	1.06	-56.41
CCOC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831412	0	35	-1.0	-59.56	307.72	2.14	-57.42
CCOCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831413	0	38	-1.0	-57.39	329.93	2.02	-55.37
CC(C)OCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831414	0	38	-1.0	-53.89	328.74	2.00	-51.89
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831415	0	33	-1.0	-65.90	295.92	2.07	-63.83
N#CC1(CS(=O)(=O)[N-]C(=O)COCC2CC2)CCC1	REAL250004831416	0	36	-1.0	-59.31	319.17	3.02	-56.29
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C=C1	REAL250004831417	0	35	-1.0	-61.43	311.92	4.30	-57.13
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCCC2)CCC1	REAL250004831418	0	38	-1.0	-56.46	316.11	3.81	-52.65
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CSC=C2)CCC1	REAL250004831419	0	32	-1.0	-55.04	302.92	3.15	-51.89
CC1CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831420	0	32	-1.0	-57.74	284.81	2.68	-55.06
CCC(CC)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831421	0	37	-1.0	-55.61	307.44	3.80	-51.81
CCCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831422	0	40	-1.0	-55.36	338.94	4.32	-51.04
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831423	0	35	-1.0	-63.48	313.73	-0.46	-63.94
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCCO2)CCC1	REAL250004831424	0	36	-1.0	-61.66	309.02	2.22	-59.44
CCOC1CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831425	0	36	-1.0	-55.23	319.02	1.90	-53.33
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831426	0	33	-1.0	-51.96	296.93	2.21	-49.75
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831427	0	35	-1.0	-53.54	312.12	-0.25	-53.79
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)O1	REAL250004831428	0	32	-1.0	-60.64	294.89	2.35	-58.29
C=CCSCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831429	0	33	-1.0	-57.11	310.25	3.10	-54.01
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)OC=C1	REAL250004831430	0	32	-1.0	-60.05	290.87	2.16	-57.89
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)N1C	REAL250004831431	0	36	-1.0	-62.90	314.75	3.98	-58.92
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=CC=CO2)CCC1	REAL250004831432	0	35	-1.0	-55.57	315.08	3.12	-52.45
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831433	0	34	-1.0	-54.67	311.67	2.38	-52.29
N#CC1(CS(=O)(=O)[N-]C(=O)CCN2C=CC=N2)CCC1	REAL250004831434	0	35	-1.0	-54.66	315.33	2.18	-52.48
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831435	0	35	-1.0	-64.88	309.98	1.27	-63.61
CC(C)SCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831436	0	35	-1.0	-57.41	315.73	3.17	-54.24
CSCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831437	0	29	-1.0	-56.95	275.99	1.65	-55.30
CCC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831438	0	34	-1.0	-56.33	291.58	2.52	-53.81
CSCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831439	0	32	-1.0	-53.30	297.67	2.46	-50.84
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831440	0	34	-1.0	-56.66	293.34	2.43	-54.23
CCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831441	0	34	-1.0	-55.60	295.91	2.77	-52.83
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC2)CCC1	REAL250004831442	0	32	-1.0	-56.01	283.85	2.76	-53.25
CCCSCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831443	0	35	-1.0	-56.84	318.95	3.34	-53.50
CC(=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C1CC1	REAL250004831444	0	36	-1.0	-57.66	309.85	3.91	-53.75
N#CC1(CS(=O)(=O)[N-]C(=O)C=C2CCCC2)CCC1	REAL250004831445	0	36	-1.0	-59.41	308.34	3.79	-55.62
COC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831446	0	32	-1.0	-59.03	285.87	1.19	-57.84
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=C1	REAL250004831447	0	35	-1.0	-57.18	311.42	2.36	-54.82
CCOC(CC)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831448	0	38	-1.0	-59.98	324.19	2.79	-57.19
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831449	0	38	-1.0	-57.23	325.46	4.02	-53.21
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831450	0	31	-1.0	-71.70	294.43	-1.67	-73.37
COC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831451	0	32	-1.0	-59.03	285.87	1.19	-57.84
CC(CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C1CC1	REAL250004831452	0	38	-1.0	-55.29	320.80	4.00	-51.29
CC(C)OCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831453	0	35	-1.0	-59.03	307.78	2.18	-56.85
C=CCCOCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831454	0	36	-1.0	-58.23	321.79	2.81	-55.42
N#CC1(CS(=O)(=O)[N-]C(=O)C2CNC(=O)C2)CCC1	REAL250004831455	0	33	-1.0	-52.15	293.46	-1.20	-53.35
CCCOCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831456	0	35	-1.0	-58.67	309.01	2.24	-56.43
COCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831457	0	38	-1.0	-54.84	329.58	1.84	-53.00
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)S1	REAL250004831458	0	31	-1.0	-58.72	298.64	1.39	-57.33
CCC(OC)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831459	0	35	-1.0	-59.33	302.53	1.86	-57.47
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831460	0	32	-1.0	-56.32	289.49	1.78	-54.54
CN1C=C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C=N1	REAL250004831461	0	35	-1.0	-58.64	315.73	2.00	-56.64
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831462	0	37	-1.0	-57.52	307.56	2.91	-54.61
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCCCC2)CCC1	REAL250004831463	0	41	-1.0	-56.98	325.87	4.18	-52.80
COC(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831464	0	35	-1.0	-57.09	305.73	1.76	-55.33
CCCC(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831465	0	40	-1.0	-55.04	330.85	3.97	-51.07
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCOC2)CCC1	REAL250004831466	0	36	-1.0	-54.79	306.10	1.38	-53.41
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CSC=N2)CCC1	REAL250004831467	0	28	-1.0	-62.08	276.26	0.43	-61.65
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831468	0	35	-1.0	-59.20	303.93	3.41	-55.79
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)N=CO1	REAL250004831469	0	31	-1.0	-60.07	285.80	-1.18	-61.25
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCCC1	REAL250004831470	0	38	-1.0	-58.30	314.85	3.67	-54.63
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COC=N2)CCC1	REAL250004831471	0	28	-1.0	-60.39	267.80	-1.96	-62.35
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CCCCC2)CCC1	REAL250004831472	0	39	-1.0	-56.73	328.81	4.43	-52.30
COCC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831473	0	35	-1.0	-53.91	306.28	0.98	-52.93
C=CCOCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831474	0	33	-1.0	-59.07	300.42	2.01	-57.06
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831475	0	35	-1.0	-61.26	313.11	1.88	-59.38
CCN1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C=N1	REAL250004831476	0	35	-1.0	-59.19	316.48	2.19	-57.00
CCCCOCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831477	0	38	-1.0	-58.44	330.52	3.02	-55.42
CSCC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831478	0	35	-1.0	-53.84	316.07	3.02	-50.82
C=CCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831479	0	32	-1.0	-55.31	287.21	2.55	-52.76
CC1CCCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831480	0	41	-1.0	-57.31	329.36	4.16	-53.15
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CC2)CCC1	REAL250004831481	0	35	-1.0	-55.69	306.03	3.55	-52.14
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831482	0	37	-1.0	-55.48	307.49	3.05	-52.43
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C(C)(C)C	REAL250004831483	0	40	-1.0	-54.39	319.38	3.36	-51.03
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831484	0	35	-1.0	-60.55	299.37	1.63	-58.92
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CCC2O3)CCC1	REAL250004831485	0	37	-1.0	-53.88	306.54	1.51	-52.37
CCCC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831486	0	37	-1.0	-56.56	313.09	3.27	-53.29
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)N=NN1C	REAL250004831487	0	34	-1.0	-60.52	306.46	0.31	-60.21
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831488	0	40	-1.0	-55.98	329.63	3.67	-52.31
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC=CC2)CCC1	REAL250004831489	0	33	-1.0	-56.56	288.45	2.99	-53.57
CCC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)N=CO1	REAL250004831490	0	34	-1.0	-60.51	307.28	-0.39	-60.90
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCOC2)CCC1	REAL250004831491	0	36	-1.0	-55.48	307.14	1.25	-54.23
CC1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250004831492	0	41	-1.0	-57.31	329.42	4.18	-53.13
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C1=CC=CO1	REAL250004831493	0	35	-1.0	-59.34	313.77	3.41	-55.93
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC2)CCC1	REAL250004831494	0	35	-1.0	-56.36	300.83	3.28	-53.08
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831495	0	40	-1.0	-53.85	320.35	3.50	-50.35
CCC=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831496	0	32	-1.0	-58.03	287.62	2.59	-55.44
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831497	0	34	-1.0	-56.67	301.75	2.47	-54.20
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C1CCCC1	REAL250004831498	0	41	-1.0	-57.17	334.89	4.37	-52.80
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250004831499	0	35	-1.0	-58.93	305.76	3.19	-55.74
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831500	0	32	-1.0	-58.87	298.60	3.13	-55.74
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)O1	REAL250004831501	0	35	-1.0	-60.87	312.80	2.99	-57.88
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2CCC2)CCC1	REAL250004831502	0	38	-1.0	-55.90	322.65	4.07	-51.83
N#CC1(CS(=O)(=O)[N-]C(=O)C2=COCC2)CCC1	REAL250004831503	0	31	-1.0	-58.04	280.67	1.08	-56.96
N#CC1(CS(=O)(=O)[N-]C(=O)CCC(F)(F)F)CCC1	REAL250004831504	0	31	-1.0	-50.22	292.55	2.38	-47.84
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C1CC1	REAL250004831505	0	35	-1.0	-55.82	303.42	3.35	-52.47
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=COC=C2)CCC1	REAL250004831506	0	35	-1.0	-56.60	315.07	2.96	-53.64
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831507	0	34	-1.0	-62.06	302.43	2.34	-59.72
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCC1	REAL250004831508	0	38	-1.0	-59.10	316.03	3.54	-55.56
CC1(C)C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1(C)C	REAL250004831509	0	41	-1.0	-57.30	332.84	4.14	-53.16
CCOCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831510	0	35	-1.0	-53.54	308.44	1.26	-52.28
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCC1	REAL250004831511	0	35	-1.0	-58.19	298.80	3.08	-55.11
C=CCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831512	0	35	-1.0	-55.60	308.72	3.33	-52.27
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CCCC3)CCC1	REAL250004831513	0	39	-1.0	-59.04	328.73	4.43	-54.61
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)CCC1	REAL250004831514	0	32	-1.0	-51.47	292.88	2.67	-48.80
CCCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250004831515	0	38	-1.0	-59.37	327.32	3.96	-55.41
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCCC2)CCC1	REAL250004831516	0	33	-1.0	-59.77	290.96	3.13	-56.64
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=C1	REAL250004831517	0	33	-1.0	-65.38	299.72	3.15	-62.23
N#CC1(CS(=O)(=O)[N-]C(=O)C=C2CCC2)CCC1	REAL250004831518	0	33	-1.0	-59.38	292.09	3.21	-56.17
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCCO1	REAL250004831519	0	36	-1.0	-58.56	307.62	1.38	-57.18
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)COC1	REAL250004831520	0	36	-1.0	-56.90	307.22	1.12	-55.78
COCC(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831521	0	38	-1.0	-56.51	324.10	1.66	-54.85
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)CCC1	REAL250004831522	0	34	-1.0	-56.48	307.76	2.42	-54.06
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)CCC1	REAL250004831523	0	36	-1.0	-55.95	311.93	-0.22	-56.17
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831524	0	34	-1.0	-57.45	301.83	2.43	-55.02
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831525	0	38	-1.0	-57.14	317.10	3.80	-53.34
CC=C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831526	0	32	-1.0	-59.30	283.37	2.59	-56.71
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CCC3)CCC1	REAL250004831527	0	36	-1.0	-58.27	310.74	3.92	-54.35
CCC(CC)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831528	0	40	-1.0	-55.79	327.40	3.81	-51.98
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)CCC1	REAL250004831529	0	31	-1.0	-53.82	291.95	1.90	-51.92
CCCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCC1	REAL250004831530	0	41	-1.0	-59.78	340.54	4.34	-55.44
CCC(=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)CC	REAL250004831531	0	38	-1.0	-56.63	322.71	3.94	-52.69
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=C1	REAL250004831532	0	34	-1.0	-58.22	307.00	2.47	-55.75
CC1CCC(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831533	0	41	-1.0	-56.19	336.67	4.44	-51.75
CC1CCC(=CC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831534	0	39	-1.0	-59.00	329.19	4.43	-54.57
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250004831535	0	38	-1.0	-58.99	317.91	3.76	-55.23
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCSC2)CCC1	REAL250004831536	0	33	-1.0	-51.97	295.76	2.81	-49.16
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=NN=CN2)CCC1	REAL250004831537	0	34	-1.0	-58.47	308.33	2.41	-56.06
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=NNC=N2)CCC1	REAL250004831537	1	34	-1.0	-61.29	308.94	2.02	-59.27
CC1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831538	0	35	-1.0	-57.38	300.64	3.16	-54.22
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250004831539	0	32	-1.0	-57.80	283.13	2.69	-55.11
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=C1	REAL250004831540	0	35	-1.0	-61.61	314.51	2.95	-58.66
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831541	0	39	-1.0	-55.88	337.11	4.73	-51.15
CSC=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831542	0	30	-1.0	-56.79	288.59	2.13	-54.66
CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCCC1	REAL250004831543	0	41	-1.0	-57.19	328.61	4.92	-52.27
N#CC1(CS(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)CCC1	REAL250004831544	0	39	-1.0	-55.64	331.08	5.23	-50.41
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831545	0	35	-1.0	-56.82	300.04	3.16	-53.66
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)N=C1	REAL250004831546	0	34	-1.0	-63.03	307.84	2.37	-60.66
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)O1	REAL250004831547	0	35	-1.0	-59.25	315.59	3.16	-56.09
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831548	0	38	-1.0	-54.58	324.92	1.63	-52.95
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CC=CO2)CCC1	REAL250004831549	0	32	-1.0	-58.05	293.68	2.34	-55.71
CSC(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831550	0	35	-1.0	-57.20	313.47	3.00	-54.20
CCC(SC)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831551	0	35	-1.0	-54.57	314.82	3.09	-51.48
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCCO2)CCC1	REAL250004831552	0	36	-1.0	-60.72	307.18	2.49	-58.23
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCC1	REAL250004831553	0	36	-1.0	-59.34	307.91	3.78	-55.56
CCC(C)OCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831554	0	38	-1.0	-59.36	328.54	2.98	-56.38
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831555	0	35	-1.0	-56.84	300.04	3.16	-53.68
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)CCC1	REAL250004831556	0	39	-1.0	-59.67	321.57	4.03	-55.64
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)COC1	REAL250004831557	0	33	-1.0	-53.55	290.16	0.35	-53.20
CC1CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831558	0	38	-1.0	-57.94	316.94	3.69	-54.25
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831559	0	38	-1.0	-59.58	321.80	2.57	-57.01
C#CCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831560	0	36	-1.0	-55.32	323.19	4.07	-51.25
COCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250004831561	0	36	-1.0	-60.64	314.01	2.43	-58.21
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)OC=N1	REAL250004831562	0	31	-1.0	-56.92	285.63	-1.20	-58.12
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)O1	REAL250004831563	0	34	-1.0	-57.82	307.67	-0.46	-58.28
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831564	0	28	-1.0	-48.84	284.75	2.39	-46.45
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)=C1CCCC1	REAL250004831565	0	39	-1.0	-60.55	325.38	4.54	-56.01
C#CCOCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831566	0	34	-1.0	-54.18	314.23	1.80	-52.38
CC1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831567	0	38	-1.0	-57.40	317.70	3.73	-53.67
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)CCC1	REAL250004831568	0	32	-1.0	-56.49	297.97	2.23	-54.26
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=CN=C2)CCC1	REAL250004831569	0	30	-1.0	-53.07	280.46	1.64	-51.43
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831570	0	40	-1.0	-58.20	323.51	3.38	-54.82
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CCOC3)CCC1	REAL250004831571	0	37	-1.0	-59.15	319.41	1.82	-57.33
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCOCC2)CCC1	REAL250004831572	0	34	-1.0	-58.57	297.63	1.41	-57.16
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCOC1	REAL250004831574	0	36	-1.0	-59.23	306.05	1.07	-58.16
N#CC1(CS(=O)(=O)[N-]C(=O)C2C=CCCC2)CCC1	REAL250004831575	0	36	-1.0	-57.07	306.53	3.67	-53.40
COC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCC1	REAL250004831576	0	36	-1.0	-56.45	308.84	1.34	-55.11
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831577	0	32	-1.0	-53.07	291.59	-1.09	-54.16
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831578	0	31	-1.0	-53.05	292.68	1.74	-51.31
C#CCCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831579	0	39	-1.0	-57.21	344.70	4.85	-52.36
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831580	0	41	-1.0	-57.49	337.13	4.24	-53.25
COC(C)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831581	0	38	-1.0	-57.11	327.64	1.83	-55.28
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831582	0	40	-1.0	-55.69	325.48	3.68	-52.01
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831583	0	36	-1.0	-57.39	312.47	1.20	-56.19
C=CCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCC1	REAL250004831584	0	39	-1.0	-56.79	327.32	4.97	-51.82
C#CCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831585	0	33	-1.0	-88.77	323.21	2.12	-86.65
CC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250004831586	0	35	-1.0	-55.39	303.92	3.23	-52.16
CCC(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831587	0	37	-1.0	-55.17	309.37	3.22	-51.95
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCCCC1	REAL250004831588	0	41	-1.0	-57.60	328.42	4.07	-53.53
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831589	0	32	-1.0	-57.73	284.80	2.68	-55.05
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)CCC1	REAL250004831590	0	34	-1.0	-60.59	307.98	2.61	-57.98
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831591	0	36	-1.0	-57.89	320.42	1.06	-56.83
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=CO1	REAL250004831592	0	32	-1.0	-61.57	295.17	2.35	-59.22
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=NNC=C2)CCC1	REAL250004831593	0	32	-1.0	-63.80	291.99	0.65	-63.15
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831594	0	41	-1.0	-57.26	336.11	4.34	-52.92
CC1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CO1	REAL250004831595	0	36	-1.0	-54.14	307.84	1.29	-52.85
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831596	0	34	-1.0	-56.85	300.19	2.55	-54.30
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831597	0	35	-1.0	-56.88	311.30	2.63	-54.25
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCCCCC2)CCC1	REAL250004831598	0	39	-1.0	-60.31	321.50	4.42	-55.89
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=COC=C2)CCC1	REAL250004831599	0	32	-1.0	-56.95	293.66	2.16	-54.79
N#CC1(CS(=O)(=O)[N-]C(=O)CCN2C=CN=N2)CCC1	REAL250004831600	0	34	-1.0	-53.89	309.14	0.96	-52.93
COC(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C(C)C	REAL250004831601	0	38	-1.0	-57.47	321.40	3.23	-54.24
CN1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1=O	REAL250004831602	0	36	-1.0	-58.54	315.62	1.09	-57.45
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831603	0	41	-1.0	-57.94	332.10	4.09	-53.85
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CNC(=O)C1	REAL250004831604	0	36	-1.0	-59.15	312.86	-0.69	-59.84
N#CC1(CS(=O)(=O)[N-]C(=O)C2(F)CCCC2)CCC1	REAL250004831605	0	35	-1.0	-55.09	303.39	3.13	-51.96
CCC1=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=CO1	REAL250004831606	0	34	-1.0	-60.15	311.28	-0.46	-60.61
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831607	0	32	-1.0	-57.53	285.01	2.69	-54.84
N#CC1(CS(=O)(=O)[N-]C(=O)CC2C=CCCC2)CCC1	REAL250004831608	0	39	-1.0	-57.91	325.07	4.35	-53.56
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831609	0	36	-1.0	-65.11	318.99	2.68	-62.43
CC1CCCC1CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831610	0	41	-1.0	-56.43	336.64	4.42	-52.01
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=NC=N2)CCC1	REAL250004831611	0	30	-1.0	-56.88	281.39	1.52	-55.36
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC(F)C2)CCC1	REAL250004831612	0	35	-1.0	-58.94	302.98	3.20	-55.74
N#CC1(CS(=O)(=O)[N-]C(=O)C2(F)CCC2)CCC1	REAL250004831613	0	32	-1.0	-55.29	286.11	2.54	-52.75
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)CCC1	REAL250004831614	0	32	-1.0	-55.96	296.05	2.90	-53.06
CCCCC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831615	0	40	-1.0	-56.42	334.55	4.06	-52.36
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831616	0	31	-1.0	-52.82	284.54	0.37	-52.45
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831617	0	38	-1.0	-58.51	315.45	2.32	-56.19
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NC=CS2)CCC1	REAL250004831618	0	28	-1.0	-58.19	276.99	0.57	-57.62
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831619	0	35	-1.0	-47.00	305.39	2.63	-44.37
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831620	0	38	-1.0	-55.39	316.37	1.50	-53.89
CCC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C=CO1	REAL250004831621	0	35	-1.0	-59.56	312.78	3.05	-56.51
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C=CN1C	REAL250004831622	0	36	-1.0	-65.41	314.91	3.57	-61.84
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=NS1	REAL250004831623	0	31	-1.0	-60.86	297.48	1.78	-59.08
N#CC1(CS(=O)(=O)[N-]C(=O)CCC(F)F)CCC1	REAL250004831624	0	31	-1.0	-54.88	287.08	2.26	-52.62
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831625	0	35	-1.0	-59.41	304.35	3.28	-56.13
N#CC1(CS(=O)(=O)[N-]C(=O)CC2OCCO2)CCC1	REAL250004831626	0	34	-1.0	-58.48	300.05	0.65	-57.83
COC(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C1CC1	REAL250004831627	0	36	-1.0	-59.30	318.02	2.74	-56.56
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=CC=N1	REAL250004831628	0	34	-1.0	-57.46	307.31	2.46	-55.00
CC(C)(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C(F)F	REAL250004831629	0	34	-1.0	-53.28	302.97	2.62	-50.66
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)CCC1	REAL250004831630	0	36	-1.0	-55.64	307.61	1.34	-54.30
CSC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250004831631	0	33	-1.0	-56.46	307.37	3.18	-53.28
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831632	0	40	-1.0	-55.73	331.70	3.94	-51.79
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831633	0	36	-1.0	-58.08	317.26	1.58	-56.50
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831634	0	38	-1.0	-56.81	314.61	3.40	-53.41
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=CS1	REAL250004831635	0	32	-1.0	-60.87	303.55	3.30	-57.57
CC1=COC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=C1C	REAL250004831636	0	35	-1.0	-60.45	312.25	2.84	-57.61
N#CC1(CS(=O)(=O)[N-]C(=O)COC(F)F)CCC1	REAL250004831637	0	29	-1.0	-56.38	277.24	0.83	-55.55
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=N1	REAL250004831638	0	31	-1.0	-58.39	289.30	-0.35	-58.74
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831639	0	35	-1.0	-61.82	316.84	2.95	-58.87
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC=CCC1	REAL250004831640	0	39	-1.0	-57.87	321.79	3.99	-53.88
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C=CS1	REAL250004831641	0	32	-1.0	-58.61	298.68	3.20	-55.41
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC3CC32)CCC1	REAL250004831642	0	39	-1.0	-56.08	324.53	4.50	-51.58
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831643	0	35	-1.0	-57.92	306.22	3.44	-54.48
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC2(F)F)CCC1	REAL250004831644	0	29	-1.0	-54.63	276.43	2.16	-52.47
CC(C)(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C1CCC1	REAL250004831645	0	41	-1.0	-58.58	332.09	4.10	-54.48
N#CC1(CS(=O)(=O)[N-]C(=O)CSC(F)F)CCC1	REAL250004831646	0	29	-1.0	-54.60	289.13	2.05	-52.55
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831647	0	41	-1.0	-57.84	347.18	4.79	-53.05
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831648	0	37	-1.0	-58.35	320.37	1.83	-56.52
CC(C)CCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831649	0	40	-1.0	-55.76	335.00	4.05	-51.71
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NSC=C2)CCC1	REAL250004831650	0	28	-1.0	-60.29	275.54	0.97	-59.32
CCC1CCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831651	0	41	-1.0	-58.26	332.19	4.25	-54.01
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831653	0	35	-1.0	-57.20	303.93	3.24	-53.96
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2CCOC2)CCC1	REAL250004831654	0	37	-1.0	-59.26	322.58	1.91	-57.35
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831655	0	41	-1.0	-57.43	331.61	4.45	-52.98
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831656	0	35	-1.0	-56.44	302.10	2.82	-53.62
N#CC1(CS(=O)(=O)[N-]C(=O)CSC2CC2)CCC1	REAL250004831657	0	33	-1.0	-57.29	308.03	3.36	-53.93
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)CCC1	REAL250004831658	0	36	-1.0	-58.05	317.31	4.25	-53.80
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=N1	REAL250004831659	0	34	-1.0	-58.45	311.11	0.49	-57.96
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831660	0	38	-1.0	-57.28	322.49	3.52	-53.76
CCC1CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831661	0	35	-1.0	-56.92	300.75	3.39	-53.53
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C(C)(F)F	REAL250004831662	0	34	-1.0	-61.91	301.02	2.64	-59.27
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831663	0	34	-1.0	-53.47	306.35	1.22	-52.25
N#CCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831664	0	32	-1.0	-89.52	316.79	1.34	-88.18
N#CC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250004831665	0	33	-1.0	-63.89	300.89	2.81	-61.08
CC1=CSC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=C1	REAL250004831666	0	32	-1.0	-59.62	303.37	3.21	-56.41
CCCC(OC)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831667	0	38	-1.0	-59.45	324.02	2.63	-56.82
CN1C=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=N1	REAL250004831668	0	32	-1.0	-66.63	294.41	1.28	-65.35
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831669	0	38	-1.0	-57.83	327.71	4.22	-53.61
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CN=CS2)CCC1	REAL250004831670	0	28	-1.0	-57.86	276.70	0.68	-57.18
CC1=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=C(C)O1	REAL250004831671	0	34	-1.0	-60.61	307.78	-0.44	-61.05
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC2CC2)CCC1	REAL250004831672	0	38	-1.0	-55.72	327.54	4.33	-51.39
CC(C)(CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C1CC1	REAL250004831673	0	41	-1.0	-53.55	329.81	4.27	-49.28
CC1CC1CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831674	0	35	-1.0	-56.41	305.23	3.43	-52.98
CN1C=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)N=N1	REAL250004831675	0	31	-1.0	-59.99	289.91	-0.19	-60.18
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831676	0	32	-1.0	-60.57	289.66	3.14	-57.43
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831677	0	36	-1.0	-55.80	316.77	3.52	-52.28
N#CC1(CS(=O)(=O)[N-]C(=O)C2(F)CCOC2)CCC1	REAL250004831678	0	33	-1.0	-53.93	293.11	0.52	-53.41
N#CC1(CS(=O)(=O)[N-]C(=O)C2(CCF)CC2)CCC1	REAL250004831679	0	35	-1.0	-55.70	312.41	3.33	-52.37
CC(C)(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C1CC1	REAL250004831680	0	38	-1.0	-57.96	316.86	3.67	-54.29
CC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCCC1	REAL250004831681	0	41	-1.0	-55.17	330.63	4.24	-50.93
N#CCCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831682	0	38	-1.0	-60.91	338.28	4.06	-56.85
CC1CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250004831683	0	39	-1.0	-59.69	327.15	4.43	-55.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)N=N1	REAL250004831684	0	33	-1.0	-60.73	303.05	1.23	-59.50
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CCC1	REAL250004831685	0	37	-1.0	-61.33	311.10	1.69	-59.64
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C1CCC1	REAL250004831686	0	38	-1.0	-57.24	320.13	3.83	-53.41
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831687	0	35	-1.0	-66.58	312.83	1.93	-64.65
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)N(C)N=C1	REAL250004831688	0	35	-1.0	-56.40	307.88	2.43	-53.97
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCC1	REAL250004831689	0	31	-1.0	-52.22	292.40	2.36	-49.86
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)CCC1	REAL250004831690	0	37	-1.0	-57.91	311.70	3.96	-53.95
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC3CC3C2)CCC1	REAL250004831691	0	39	-1.0	-57.17	322.22	4.41	-52.76
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC23CC3)CCC1	REAL250004831692	0	33	-1.0	-58.16	295.88	3.47	-54.69
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1(F)F	REAL250004831693	0	32	-1.0	-57.21	294.02	2.87	-54.34
N#CC1(CS(=O)(=O)[N-]C(=O)C(F)=C2CCC2)CCC1	REAL250004831694	0	33	-1.0	-56.78	298.40	3.28	-53.50
CC1CCCCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831695	0	41	-1.0	-55.58	324.76	4.09	-51.49
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1F	REAL250004831696	0	32	-1.0	-62.12	287.84	2.78	-59.34
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831697	0	38	-1.0	-55.60	318.16	3.34	-52.26
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)CCC1	REAL250004831698	0	39	-1.0	-57.44	328.52	4.36	-53.08
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=N1	REAL250004831699	0	35	-1.0	-66.81	315.72	2.14	-64.67
N#CC1(CS(=O)(=O)[N-]C(=O)C2(F)CC2)CCC1	REAL250004831700	0	29	-1.0	-54.73	270.10	2.06	-52.67
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2CCCC2)CCC1	REAL250004831701	0	39	-1.0	-58.40	331.82	4.49	-53.91
COC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250004831702	0	33	-1.0	-56.62	295.62	0.91	-55.71
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC(=O)C2)CCC1	REAL250004831703	0	34	-1.0	-53.43	299.95	2.21	-51.22
CN1C=CC(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=N1	REAL250004831704	0	35	-1.0	-65.91	314.96	1.98	-63.93
N#CC1(CS(=O)(=O)[N-]C(=O)C2(CF)CCC2)CCC1	REAL250004831705	0	35	-1.0	-52.93	303.23	3.14	-49.79
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)O1	REAL250004831706	0	33	-1.0	-57.26	305.92	2.00	-55.26
N#CCCCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831707	0	35	-1.0	-55.69	316.76	3.29	-52.40
N#CC1(CS(=O)(=O)[N-]C(=O)C2(CF)CC2)CCC1	REAL250004831708	0	32	-1.0	-53.50	287.86	2.77	-50.73
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250004831709	0	41	-1.0	-57.11	335.92	4.37	-52.74
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)CCC1	REAL250004831710	0	39	-1.0	-58.43	333.30	4.76	-53.67
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)CCC1	REAL250004831711	0	34	-1.0	-59.23	299.92	1.22	-58.01
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831712	0	40	-1.0	-57.90	329.07	3.68	-54.22
CC(=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C(C)(C)C	REAL250004831713	0	41	-1.0	-57.77	336.51	4.12	-53.65
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CC3C2)CCC1	REAL250004831714	0	36	-1.0	-57.69	306.19	3.83	-53.86
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC3CC32)CCC1	REAL250004831715	0	39	-1.0	-58.58	321.60	4.34	-54.24
CC1=C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)OC=C1	REAL250004831716	0	35	-1.0	-58.84	314.23	2.98	-55.86
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831717	0	38	-1.0	-57.61	317.75	3.48	-54.13
N#CC1(CS(=O)(=O)[N-]C(=O)COCC(F)F)CCC1	REAL250004831718	0	32	-1.0	-64.47	300.51	1.74	-62.73
CCCC=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831719	0	35	-1.0	-57.88	309.12	3.37	-54.51
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)CCC1	REAL250004831720	0	31	-1.0	-67.21	290.95	1.79	-65.42
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831721	0	32	-1.0	-60.97	292.16	2.17	-58.80
COCC(OC)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831722	0	36	-1.0	-57.25	316.37	0.63	-56.62
COC1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831723	0	36	-1.0	-59.69	313.09	1.47	-58.22
CC(CF)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831724	0	31	-1.0	-50.96	279.45	2.00	-48.96
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CSC=N2)CCC1	REAL250004831725	0	31	-1.0	-61.17	296.41	1.37	-59.80
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)CCC1	REAL250004831726	0	31	-1.0	-55.82	285.35	-2.18	-58.00
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831727	0	35	-1.0	-56.68	313.76	3.75	-52.93
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831727	1	36	0.0	-51.18	318.26	4.29	-46.89
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)CCC1	REAL250004831728	0	34	-1.0	-57.00	299.07	1.39	-55.61
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)CCC1	REAL250004831729	0	36	-1.0	-57.23	307.39	3.85	-53.38
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)CCC1	REAL250004831730	0	36	-1.0	-57.79	311.59	3.85	-53.94
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831731	0	35	-1.0	-60.48	314.93	2.12	-58.36
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831732	0	31	-1.0	-54.93	287.06	1.55	-53.38
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831733	0	34	-1.0	-55.25	308.52	2.27	-52.98
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)CCC1	REAL250004831734	0	32	-1.0	-59.05	291.46	2.39	-56.66
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC2CCCC3)CCC1	REAL250004831735	0	39	-1.0	-59.98	322.50	4.34	-55.64
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831736	0	38	-1.0	-61.07	321.23	2.56	-58.51
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)CCC1	REAL250004831737	0	39	-1.0	-57.51	332.28	4.69	-52.82
CC1C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1C1CC1	REAL250004831738	0	39	-1.0	-58.17	335.14	4.74	-53.43
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCCC23CC3)CCC1	REAL250004831739	0	39	-1.0	-58.78	326.55	4.28	-54.50
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831740	0	38	-1.0	-53.58	324.62	2.96	-50.62
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=CN=N2)CCC1	REAL250004831741	0	30	-1.0	-60.42	281.42	0.62	-59.80
COCC=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831742	0	33	-1.0	-59.34	299.89	0.87	-58.47
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831744	0	31	-1.0	-61.28	286.28	1.41	-59.87
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831745	0	39	-1.0	-58.68	332.56	4.70	-53.98
CN1N=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=N1	REAL250004831746	0	30	-1.0	-59.85	284.23	-0.80	-60.65
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)O1	REAL250004831747	0	34	-1.0	-59.24	310.38	-0.20	-59.44
CC1=COC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=C1	REAL250004831748	0	32	-1.0	-60.34	294.87	2.21	-58.13
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCNC2=O)CCC1	REAL250004831749	0	36	-1.0	-71.36	311.90	0.70	-70.66
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)NC=N1	REAL250004831750	0	32	-1.0	-58.38	289.69	1.54	-56.84
CCCC(CC)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831751	0	40	-1.0	-55.86	328.92	4.56	-51.30
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)CCC1	REAL250004831752	0	37	-1.0	-59.70	328.37	4.96	-54.74
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC=CCC2)CCC1	REAL250004831753	0	39	-1.0	-56.65	321.10	4.26	-52.39
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCC(=O)N1	REAL250004831754	0	36	-1.0	-54.95	314.13	-0.27	-55.22
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)CCC1	REAL250004831755	0	39	-1.0	-56.22	337.73	5.03	-51.19
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831756	0	38	-1.0	-53.21	314.76	3.41	-49.80
N#CC1(CS(=O)(=O)[N-]C(=O)COC2CC2)CCC1	REAL250004831757	0	33	-1.0	-59.76	297.86	2.22	-57.54
CC1COC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831758	0	36	-1.0	-61.09	309.56	2.33	-58.76
C=C1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250004831759	0	39	-1.0	-56.55	327.46	4.20	-52.35
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)CCC1	REAL250004831760	0	39	-1.0	-57.60	321.76	4.74	-52.86
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)CCC1	REAL250004831761	0	36	-1.0	-57.60	307.60	4.15	-53.45
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831762	0	39	-1.0	-57.56	325.21	4.09	-53.47
C#CCSCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831763	0	31	-1.0	-58.38	303.22	3.07	-55.31
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NC=CC=N2)CCC1	REAL250004831764	0	30	-1.0	-66.96	282.02	0.91	-66.05
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)CCC1	REAL250004831765	0	35	-1.0	-54.38	301.26	2.78	-51.60
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CON=C2)CCC1	REAL250004831766	0	31	-1.0	-54.86	287.91	1.61	-53.25
N#CC1(CS(=O)(=O)[N-]C(=O)CCN2C=NN=N2)CCC1	REAL250004831767	0	33	-1.0	-52.38	303.86	1.36	-51.02
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)CCC1	REAL250004831768	0	36	-1.0	-59.72	309.09	3.82	-55.90
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC=CCC2)CCC1	REAL250004831769	0	39	-1.0	-56.60	324.87	4.36	-52.24
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C=CCC1	REAL250004831770	0	36	-1.0	-56.95	308.38	3.51	-53.44
CCCCC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250004831771	0	41	-1.0	-59.75	348.79	4.74	-55.01
CC1=CC(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=NO1	REAL250004831772	0	34	-1.0	-64.32	309.08	2.40	-61.92
CC1=NOC(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=C1	REAL250004831773	0	34	-1.0	-57.82	309.85	2.39	-55.43
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831774	0	38	-1.0	-54.19	324.46	3.78	-50.41
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831775	0	36	-1.0	-57.04	312.71	1.18	-55.86
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)CCC1	REAL250004831776	0	29	-1.0	-53.43	279.41	1.63	-51.80
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC=CC1	REAL250004831777	0	36	-1.0	-56.82	307.88	3.53	-53.29
CN1C=C(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)N=N1	REAL250004831778	0	34	-1.0	-69.65	308.97	0.75	-68.90
C[C@@H](C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)N1C=NN=N1	REAL250004831779	0	33	-1.0	-48.74	299.20	0.83	-47.91
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831780	0	35	-1.0	-56.06	312.54	-0.47	-56.53
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)CCC1	REAL250004831781	0	37	-1.0	-57.53	314.93	2.06	-55.47
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831782	0	41	-1.0	-55.96	346.05	4.70	-51.26
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC3CCCC32)CCC1	REAL250004831783	0	39	-1.0	-58.37	322.35	4.22	-54.15
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCCOCC2)CCC1	REAL250004831784	0	37	-1.0	-58.85	313.47	2.13	-56.72
CC1(CCC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250004831785	0	38	-1.0	-56.02	322.39	3.91	-52.11
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC2F)CCC1	REAL250004831786	0	32	-1.0	-61.46	285.42	2.55	-58.91
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831787	0	34	-1.0	-55.89	309.73	2.19	-53.70
COC1(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250004831788	0	36	-1.0	-59.25	314.83	2.76	-56.49
CC1=NSC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=C1	REAL250004831789	0	31	-1.0	-54.73	298.26	1.77	-52.96
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)CCC1	REAL250004831790	0	32	-1.0	-58.25	291.40	2.81	-55.44
CC(C)(CF)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831791	0	34	-1.0	-51.45	298.36	2.51	-48.94
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC=CCO2)CCC1	REAL250004831792	0	34	-1.0	-60.12	298.98	2.36	-57.76
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC(F)C2)CCC1	REAL250004831793	0	35	-1.0	-54.52	307.46	3.37	-51.15
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831794	0	38	-1.0	-55.64	330.34	3.99	-51.65
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831795	0	30	-1.0	-51.27	284.60	2.46	-48.81
N#CC1(CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])CCC1	REAL250004831796	0	33	-1.0	-58.05	303.51	2.39	-55.66
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831797	0	30	-1.0	-64.85	280.62	2.27	-62.58
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831798	0	35	-1.0	-55.33	308.80	3.22	-52.11
CCC(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C(C)C	REAL250004831799	0	40	-1.0	-54.67	323.33	4.35	-50.32
CC(=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C(C)C	REAL250004831800	0	38	-1.0	-57.26	320.47	3.72	-53.54
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2=CON=C2)CCC1	REAL250004831801	0	34	-1.0	-54.41	309.31	2.40	-52.01
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3CCOCC32)CCC1	REAL250004831802	0	37	-1.0	-58.38	316.77	2.14	-56.24
CC(C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)=C1CC1	REAL250004831803	0	33	-1.0	-59.74	297.81	3.56	-56.18
CCC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)OC=N1	REAL250004831804	0	34	-1.0	-57.30	307.12	-0.47	-57.77
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)N=CS1	REAL250004831805	0	31	-1.0	-61.48	294.54	1.22	-60.26
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831806	0	41	-1.0	-59.05	333.80	3.98	-55.07
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC(F)C2)CCC1	REAL250004831807	0	32	-1.0	-53.28	285.85	2.59	-50.69
CCC(F)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831808	0	31	-1.0	-54.47	280.89	2.03	-52.44
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831809	0	38	-1.0	-58.58	313.65	3.48	-55.10
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831810	0	36	-1.0	-66.22	317.63	2.85	-63.37
C#CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCCC1	REAL250004831811	0	37	-1.0	-58.59	321.11	4.02	-54.57
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC(C#N)C1	REAL250004831812	0	36	-1.0	-54.02	314.69	3.13	-50.89
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831813	0	35	-1.0	-57.21	313.16	1.72	-55.49
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCO1	REAL250004831814	0	34	-1.0	-57.21	297.55	1.85	-55.36
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831815	0	36	-1.0	-62.95	315.57	4.44	-58.51
N#CC1(CS(=O)(=O)[N-]C(=O)CCC(N)=O)CCC1	REAL250004831816	0	32	-1.0	-55.65	290.60	-1.95	-57.60
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831817	0	36	-1.0	-57.36	315.78	-0.28	-57.64
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC2F)CCC1	REAL250004831818	0	29	-1.0	-61.12	269.64	2.06	-59.06
N#CC1(CS(=O)(=O)[N-]C(=O)CN2N=CN=N2)CCC1	REAL250004831819	0	30	-1.0	-57.82	283.24	0.38	-57.44
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831820	0	38	-1.0	-55.73	326.24	3.96	-51.77
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCC(=O)C1	REAL250004831821	0	37	-1.0	-60.69	317.61	2.73	-57.96
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2CC2)CCC1	REAL250004831822	0	33	-1.0	-58.31	298.47	3.41	-54.90
N#CC1(CS(=O)(=O)[N-]C(=O)C(F)CC2CC2)CCC1	REAL250004831823	0	35	-1.0	-54.90	312.80	3.59	-51.31
N#CC1(CS(=O)(=O)[N-]C(=O)C2COC(=O)N2)CCC1	REAL250004831824	0	31	-1.0	-55.90	285.35	-2.18	-58.08
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)CCC1	REAL250004831825	0	31	-1.0	-55.74	285.55	-2.16	-57.90
CCC(CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C1CC1	REAL250004831826	0	41	-1.0	-55.86	340.69	4.67	-51.19
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831827	0	36	-1.0	-59.71	314.27	4.12	-55.59
N#CC1(CS(=O)(=O)[N-]C(=O)CCOC2CC2)CCC1	REAL250004831828	0	36	-1.0	-53.71	318.82	2.03	-51.68
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)CCC1	REAL250004831829	0	34	-1.0	-53.80	311.14	-0.60	-54.40
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC(F)C1	REAL250004831830	0	35	-1.0	-58.49	304.91	3.12	-55.37
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831831	0	41	-1.0	-58.60	336.28	4.24	-54.36
CCSC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831832	0	35	-1.0	-58.38	316.02	3.11	-55.27
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831833	0	41	-1.0	-57.66	337.12	4.24	-53.42
CC(CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)C(F)F	REAL250004831834	0	34	-1.0	-54.06	302.55	2.78	-51.28
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831835	0	32	-1.0	-57.73	284.80	2.68	-55.05
CC1=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C=NS1	REAL250004831836	0	31	-1.0	-52.85	293.69	1.99	-50.86
CCN1C=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=N1	REAL250004831837	0	34	-1.0	-70.06	310.69	2.76	-67.30
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831838	0	37	-1.0	-55.39	319.59	3.31	-52.08
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831839	0	32	-1.0	-53.35	304.21	3.08	-50.27
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831840	0	41	-1.0	-56.94	337.05	4.48	-52.46
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC2CCC2)CCC1	REAL250004831841	0	41	-1.0	-55.82	344.15	4.85	-50.97
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831842	0	41	0.0	-47.94	327.80	3.71	-44.23
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831842	1	41	0.0	-47.24	327.83	3.71	-43.53
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831843	0	41	-1.0	-53.53	335.29	4.11	-49.42
CCC(CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1)OC	REAL250004831844	0	38	-1.0	-56.73	321.43	2.47	-54.26
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831845	0	37	-1.0	-51.21	320.81	2.57	-48.64
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831846	0	38	-1.0	-58.05	325.47	4.01	-54.04
CC12CC(C(=O)[N-]S(=O)(=O)CC3(C#N)CCC3)(C1)CO2	REAL250004831847	0	37	-1.0	-55.72	319.13	1.63	-54.09
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C2)CO3)CCC1	REAL250004831848	0	34	-1.0	-59.44	297.07	1.17	-58.27
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)CCC1	REAL250004831849	0	36	-1.0	-56.43	307.13	3.67	-52.76
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC(=O)C2)CCC1	REAL250004831850	0	34	-1.0	-56.47	303.57	2.36	-54.11
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831851	0	41	-1.0	-57.47	341.41	4.47	-53.00
N#CC1(CS(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)CCC1	REAL250004831852	0	33	-1.0	-54.98	302.56	2.21	-52.77
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831853	0	35	-1.0	-49.03	310.39	2.62	-46.41
CC12CC(C(=O)[N-]S(=O)(=O)CC3(C#N)CCC3)(C1)OC2	REAL250004831854	0	37	-1.0	-59.25	318.85	1.72	-57.53
CC1(F)CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831855	0	35	-1.0	-53.37	307.14	3.19	-50.18
CCSCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831856	0	32	-1.0	-57.21	297.44	2.54	-54.67
CC1CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)O1	REAL250004831857	0	36	-1.0	-61.47	310.30	2.48	-58.99
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)CCC1	REAL250004831858	0	37	-1.0	-60.41	313.25	1.72	-58.69
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831859	0	36	-1.0	-51.62	318.80	3.36	-48.26
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)CCC1	REAL250004831860	0	39	-1.0	-56.42	324.98	4.37	-52.05
CC1=CCC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CC1	REAL250004831861	0	39	-1.0	-56.74	327.86	4.28	-52.46
N#CC1(CS(=O)(=O)[N-]C(=O)CC23CC(C2)C3)CCC1	REAL250004831862	0	36	-1.0	-57.34	306.69	3.89	-53.45
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2CCCO2)CCC1	REAL250004831863	0	37	-1.0	-59.92	323.08	2.09	-57.83
CCC=CC=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831864	0	36	-1.0	-58.23	322.77	4.03	-54.20
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC=CC2)CCC1	REAL250004831865	0	36	-1.0	-56.66	308.96	3.73	-52.93
N#CC1(CS(=O)(=O)[N-]C(=O)CCCCCF)CCC1	REAL250004831866	0	37	-1.0	-56.66	324.01	3.69	-52.97
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC(=O)CO2)CCC1	REAL250004831867	0	32	-1.0	-56.10	292.01	0.76	-55.34
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831868	0	33	-1.0	-59.09	303.79	0.63	-58.46
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831869	0	34	-1.0	-57.28	307.30	0.52	-56.76
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)CCC1	REAL250004831870	0	33	-1.0	-61.06	298.70	3.32	-57.74
N#CC1(CS(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)CCC1	REAL250004831871	0	30	-1.0	-59.76	288.45	0.98	-58.78
CC1=NN(CC(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)N=N1	REAL250004831872	0	33	-1.0	-58.96	305.24	0.25	-58.71
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC3CC3C2)CCC1	REAL250004831873	0	39	-1.0	-56.60	326.70	4.59	-52.01
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCCOC2)CCC1	REAL250004831874	0	34	-1.0	-58.23	297.61	1.41	-56.82
C=CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)CCC1	REAL250004831875	0	36	-1.0	-58.87	308.00	3.81	-55.06
N#CC1(CS(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)CCC1	REAL250004831876	0	37	-1.0	-56.10	313.00	1.61	-54.49
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3(C#N)CCC3)C[C@H]12	REAL250004831877	0	36	-1.0	-59.39	311.53	3.82	-55.57
N#CC1(CS(=O)(=O)[N-]C(=O)C2COC(=O)O2)CCC1	REAL250004831878	0	30	-1.0	-58.21	281.52	1.54	-56.67
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831879	0	32	-1.0	-59.01	285.85	1.19	-57.82
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)CCC1	REAL250004831880	0	36	-1.0	-58.17	302.21	3.61	-54.56
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=C1	REAL250004831881	0	34	-1.0	-63.46	307.85	2.40	-61.06
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=NN1C	REAL250004831882	0	35	-1.0	-67.40	313.74	1.76	-65.64
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3(C#N)CCC3)C[C@@H]12	REAL250004831883	0	37	-1.0	-63.54	325.51	2.20	-61.34
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)CCC1	REAL250004831884	0	39	-1.0	-56.76	333.11	4.67	-52.09
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)CCC1	REAL250004831885	0	29	-1.0	-55.39	276.43	2.16	-53.23
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)CCC1	REAL250004831886	0	29	-1.0	-56.01	274.93	2.19	-53.82
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3(C#N)CCC3)C[C@@H]12	REAL250004831887	0	36	-1.0	-60.00	312.84	3.86	-56.14
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)CCC1	REAL250004831888	0	32	-1.0	-61.05	291.68	2.45	-58.60
N#CC1(CS(=O)(=O)[N-]C(=O)C(F)C2CCC2)CCC1	REAL250004831889	0	35	-1.0	-54.92	303.74	3.27	-51.65
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C2)OC3)CCC1	REAL250004831890	0	34	-1.0	-55.73	297.17	1.04	-54.69
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)[C@H]1C	REAL250004831891	0	35	-1.0	-58.45	304.51	3.33	-55.12
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831892	0	36	-1.0	-59.01	305.44	1.14	-57.87
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)CCC1	REAL250004831893	0	32	-1.0	-54.95	290.44	2.92	-52.03
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)CCC1	REAL250004831894	0	32	-1.0	-48.57	301.76	1.76	-46.81
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831895	0	38	-1.0	-57.75	328.92	3.29	-54.46
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)CCC1	REAL250004831896	0	37	-1.0	-57.49	319.42	2.93	-54.56
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C=CCCC1	REAL250004831897	0	39	-1.0	-56.95	323.18	4.10	-52.85
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)CCC1	REAL250004831898	0	39	-1.0	-59.80	325.56	4.49	-55.31
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831899	0	37	-1.0	-55.00	318.44	3.31	-51.69
N#CC1(CS(=O)(=O)[N-]C(=O)CN2C=NC=N2)CCC1	REAL250004831900	0	31	-1.0	-61.86	287.93	3.08	-58.78
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)C1	REAL250004831901	0	41	0.0	-63.66	338.36	3.69	-59.97
C#CCOCC(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831902	0	31	-1.0	-92.90	314.79	0.81	-92.09
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250004831903	0	31	-1.0	-58.46	286.46	3.13	-55.33
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)CCC1	REAL250004831904	0	30	-1.0	-55.42	278.07	-2.05	-57.47
N#CC1(CS(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)CCC1	REAL250004831905	0	37	-1.0	-59.44	310.48	4.16	-55.28
N#CC1(CS(=O)(=O)[N-]C(=O)C=CC2CCC2)CCC1	REAL250004831906	0	36	-1.0	-58.36	314.91	3.94	-54.42
CC1=CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)=CN1C	REAL250004831907	0	36	-1.0	-68.56	318.90	3.62	-64.94
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2(C#N)CCC2)O1	REAL250004831908	0	31	-1.0	-57.55	289.67	-1.03	-58.58
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCOCC2)=C1	REAL250004831909	0	38	-1.0	-51.76	322.88	2.89	-48.87
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=C1	REAL250004831910	0	33	-1.0	-52.68	302.25	3.39	-49.29
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004831911	0	31	-1.0	-55.08	289.70	3.06	-52.02
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004831912	0	31	-1.0	-52.07	280.17	3.55	-48.52
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=C1	REAL250004831913	0	34	-1.0	-56.06	307.29	5.16	-50.90
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC(C)C)=C1	REAL250004831914	0	36	-1.0	-50.15	307.88	4.09	-46.06
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCCCC2)=C1	REAL250004831915	0	40	-1.0	-52.25	331.82	5.30	-46.95
CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831916	0	39	-1.0	-50.51	334.15	5.09	-45.42
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CSC=C2)=C1	REAL250004831917	0	31	-1.0	-54.83	298.45	4.03	-50.80
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC(C)=CC=C2)C=CO1	REAL250004831918	0	34	-1.0	-54.27	308.02	3.82	-50.45
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2C=CCC2)=C1	REAL250004831919	0	38	-1.0	-52.76	325.01	5.26	-47.50
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004831920	0	31	-1.0	-55.67	290.02	3.06	-52.61
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004831921	0	34	-1.0	-52.08	296.38	4.05	-48.03
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004831922	0	37	-1.0	-52.16	312.71	4.63	-47.53
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=CS2)=C1	REAL250004831923	0	31	-1.0	-53.98	298.47	4.08	-49.90
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C)=C1	REAL250004831924	0	39	-1.0	-48.95	322.84	4.55	-44.40
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831925	0	34	-1.0	-53.25	304.23	2.98	-50.27
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831926	0	34	-1.0	-52.77	298.98	4.02	-48.75
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC(C)C)=C1	REAL250004831927	0	39	-1.0	-50.71	330.21	4.82	-45.89
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)=C1	REAL250004831928	0	34	-1.0	-54.41	311.69	2.85	-51.56
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC=CCC2)=C1	REAL250004831929	0	38	-1.0	-51.63	323.66	5.19	-46.44
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CSCC#N)=C1	REAL250004831930	0	32	-1.0	-53.51	313.53	3.82	-49.69
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=CN2C)=C1	REAL250004831931	0	35	-1.0	-56.35	311.36	5.01	-51.34
CSC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831932	0	34	-1.0	-52.80	311.26	3.77	-49.03
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2COCCO2)=C1	REAL250004831933	0	36	-1.0	-52.43	314.77	2.03	-50.40
COCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831934	0	37	-1.0	-52.16	324.82	2.59	-49.57
CCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831935	0	37	-1.0	-53.94	324.45	3.68	-50.26
CCOCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831936	0	40	-1.0	-52.13	346.68	3.56	-48.57
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCOC(C)C)=C1	REAL250004831937	0	40	-1.0	-49.00	345.45	3.54	-45.46
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC=C1	REAL250004831938	0	35	-1.0	-60.46	312.63	3.61	-56.85
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)COCC2CC2)=C1	REAL250004831939	0	38	-1.0	-53.80	335.90	4.56	-49.24
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CCCC2)=C1	REAL250004831940	0	40	-1.0	-51.53	332.84	5.35	-46.18
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004831941	0	34	-1.0	-52.75	301.54	4.22	-48.53
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831942	0	39	-1.0	-50.70	324.46	5.29	-45.41
CCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831943	0	42	-1.0	-50.40	355.64	5.87	-44.53
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831944	0	37	-1.0	-57.78	330.46	1.08	-56.70
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CCCO2)=C1	REAL250004831945	0	38	-1.0	-56.69	325.75	3.76	-52.93
CCOC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831946	0	38	-1.0	-50.62	335.74	3.44	-47.18
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831947	0	37	-1.0	-49.17	328.89	1.28	-47.89
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC(C)=CC=C2)O1	REAL250004831948	0	34	-1.0	-55.90	311.62	3.89	-52.01
C=CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831949	0	35	-1.0	-51.76	326.99	4.64	-47.12
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC(C)=CC=C2)OC=C1	REAL250004831950	0	34	-1.0	-55.48	307.59	3.71	-51.77
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831951	0	37	-1.0	-58.79	327.51	2.84	-55.95
CSCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831952	0	31	-1.0	-51.46	292.71	3.19	-48.27
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831953	0	36	-1.0	-51.26	308.32	4.06	-47.20
CSCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831954	0	34	-1.0	-48.41	314.38	4.00	-44.41
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004831955	0	36	-1.0	-51.52	310.08	3.96	-47.56
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004831956	0	33	-1.0	-50.63	290.20	3.42	-47.21
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831957	0	36	-1.0	-50.60	312.65	4.30	-46.30
CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831958	0	33	-1.0	-50.37	291.15	3.52	-46.85
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004831959	0	34	-1.0	-51.04	300.59	4.29	-46.75
CC(=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1)C1CC1	REAL250004831960	0	38	-1.0	-53.04	326.63	5.45	-47.59
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C=C2CCCC2)=C1	REAL250004831961	0	38	-1.0	-54.58	325.08	5.34	-49.24
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831962	0	34	-1.0	-53.41	302.59	2.73	-50.68
CCOC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831963	0	40	-1.0	-53.04	345.48	4.54	-48.50
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831964	0	40	-1.0	-52.47	342.16	5.56	-46.91
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831965	0	34	-1.0	-53.41	302.59	2.73	-50.68
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC(C)C2CC2)=C1	REAL250004831966	0	40	-1.0	-50.38	337.54	5.54	-44.84
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)COC(C)C)=C1	REAL250004831967	0	37	-1.0	-53.54	324.50	3.72	-49.82
C=CCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831968	0	38	-1.0	-52.78	338.54	4.34	-48.44
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CNC(=O)C2)=C1	REAL250004831969	0	35	-1.0	-47.56	310.19	0.34	-47.22
CCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831970	0	37	-1.0	-53.14	325.72	3.78	-49.36
COCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831971	0	40	-1.0	-50.00	346.32	3.38	-46.62
CCC(OC)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831972	0	37	-1.0	-52.30	323.92	3.54	-48.76
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=NN2C)=C1	REAL250004831973	0	34	-1.0	-50.33	306.22	3.32	-47.01
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831974	0	39	-1.0	-52.48	324.31	4.45	-48.03
COC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831975	0	37	-1.0	-52.38	322.46	3.31	-49.07
CCCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831976	0	42	-1.0	-50.21	347.60	5.51	-44.70
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCCOC2)=C1	REAL250004831977	0	38	-1.0	-49.82	322.84	2.92	-46.90
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CSC=N2)=C1	REAL250004831978	0	30	-1.0	-57.58	292.99	1.97	-55.61
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831979	0	37	-1.0	-54.03	320.66	4.95	-49.08
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC(C)=CC=C2)N=CO1	REAL250004831980	0	33	-1.0	-55.99	302.52	0.37	-55.62
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CCCC2)=C1	REAL250004831981	0	40	-1.0	-53.26	332.03	5.15	-48.11
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004831982	0	30	-1.0	-55.98	284.53	-0.42	-56.40
COCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831983	0	37	-1.0	-48.87	323.03	2.52	-46.35
C=CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831984	0	35	-1.0	-53.50	317.13	3.55	-49.95
CCCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831985	0	40	-1.0	-52.99	347.22	4.56	-48.43
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831986	0	34	-1.0	-50.17	303.96	4.09	-46.08
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004831987	0	37	-1.0	-50.70	322.76	5.09	-45.61
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)C(C)C)=C1	REAL250004831988	0	39	-1.0	-50.58	324.22	4.59	-45.99
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)=C1	REAL250004831989	0	42	-1.0	-49.71	336.11	4.90	-44.81
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831990	0	37	-1.0	-54.93	316.10	3.17	-51.76
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831991	0	39	-1.0	-51.57	329.82	4.81	-46.76
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)C)=C1	REAL250004831992	0	42	-1.0	-51.01	346.38	5.21	-45.80
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004831993	0	35	-1.0	-51.51	305.18	4.53	-46.98
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CCOC2)=C1	REAL250004831994	0	38	-1.0	-50.62	323.87	2.79	-47.83
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004831995	0	37	-1.0	-51.38	317.56	4.82	-46.56
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831996	0	42	-1.0	-49.11	337.07	5.04	-44.07
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004831997	0	34	-1.0	-52.96	304.32	4.13	-48.83
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)CC1	REAL250004831998	0	37	-1.0	-53.87	322.71	4.74	-49.13
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC2CCC2)=C1	REAL250004831999	0	40	-1.0	-50.93	339.37	5.61	-45.32
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004832000	0	33	-1.0	-53.05	297.40	2.62	-50.43
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)C2CC2)=C1	REAL250004832001	0	37	-1.0	-50.90	320.14	4.89	-46.01
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)CCC1	REAL250004832002	0	40	-1.0	-54.16	333.39	5.06	-49.10
CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832003	0	37	-1.0	-48.57	325.18	2.80	-45.77
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CCC2)=C1	REAL250004832004	0	37	-1.0	-53.26	315.55	4.62	-48.64
C=CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832005	0	37	-1.0	-50.52	325.46	4.87	-45.65
CCCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)CC1	REAL250004832006	0	40	-1.0	-54.44	343.98	5.50	-48.94
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004832007	0	35	-1.0	-54.76	307.69	4.67	-50.09
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)=C1	REAL250004832008	0	35	-1.0	-60.65	316.45	4.69	-55.96
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004832009	0	35	-1.0	-54.53	308.82	4.75	-49.78
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CCCO2)=C1	REAL250004832010	0	38	-1.0	-53.45	324.30	2.91	-50.54
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)COC1	REAL250004832011	0	38	-1.0	-53.05	324.85	2.67	-50.38
COCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832012	0	40	-1.0	-51.38	340.81	3.20	-48.18
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832013	0	40	-1.0	-52.37	333.84	5.34	-47.03
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832014	0	34	-1.0	-54.09	300.08	4.13	-49.96
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC23CCC3)=C1	REAL250004832015	0	38	-1.0	-53.40	327.48	5.47	-47.93
CCC(CC)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832016	0	42	-1.0	-50.91	344.13	5.35	-45.56
CCC(=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1)CC	REAL250004832017	0	40	-1.0	-52.12	339.42	5.48	-46.64
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)=C1	REAL250004832018	0	40	-1.0	-54.50	335.61	5.12	-49.38
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCSC2)=C1	REAL250004832019	0	35	-1.0	-47.31	314.43	4.34	-42.97
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC(C)C2)=C1	REAL250004832020	0	37	-1.0	-52.38	317.37	4.69	-47.69
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004832021	0	34	-1.0	-52.72	299.87	4.23	-48.49
CSC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832022	0	32	-1.0	-51.98	305.30	3.67	-48.31
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=C1	REAL250004832023	0	37	-1.0	-52.02	316.78	4.70	-47.32
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832024	0	40	-1.0	-49.49	341.68	3.16	-46.33
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2=CC=CO2)=C1	REAL250004832025	0	34	-1.0	-52.78	310.41	3.88	-48.90
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCCCO2)=C1	REAL250004832026	0	38	-1.0	-55.15	323.91	4.03	-51.12
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)CCC1	REAL250004832027	0	38	-1.0	-54.94	325.93	5.34	-49.60
CCC(C)OCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832028	0	40	-1.0	-53.89	345.26	4.52	-49.37
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC2(C)C)=C1	REAL250004832029	0	37	-1.0	-52.05	316.77	4.70	-47.35
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)COC2)=C1	REAL250004832030	0	35	-1.0	-53.81	306.63	1.87	-51.94
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCCC2C)=C1	REAL250004832031	0	40	-1.0	-52.49	328.74	5.11	-47.38
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)COC(C)(C)C)=C1	REAL250004832032	0	40	-1.0	-54.16	338.53	4.11	-50.05
C#CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832033	0	38	-1.0	-50.43	339.93	5.61	-44.82
COCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)CC1	REAL250004832034	0	38	-1.0	-55.92	330.72	3.99	-51.93
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC(C)=CC=C2)OC=N1	REAL250004832035	0	33	-1.0	-52.12	302.39	0.34	-51.78
C#CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832036	0	36	-1.0	-49.40	330.96	3.34	-46.06
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC(C)C2)=C1	REAL250004832037	0	40	-1.0	-52.36	334.34	5.27	-47.09
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=C1	REAL250004832038	0	32	-1.0	-47.65	297.19	3.18	-44.47
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832039	0	42	-1.0	-53.23	340.24	4.92	-48.31
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CCOCC2)=C1	REAL250004832040	0	36	-1.0	-53.50	314.35	2.94	-50.56
CC#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832041	0	38	-1.0	-52.97	340.25	5.78	-47.19
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CCOC2)=C1	REAL250004832042	0	38	-1.0	-49.30	323.12	2.56	-46.74
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2C=CCCC2)=C1	REAL250004832043	0	38	-1.0	-52.31	323.29	5.20	-47.11
COC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)CCC1	REAL250004832044	0	38	-1.0	-51.78	324.25	2.99	-48.79
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832045	0	34	-1.0	-48.48	308.02	0.45	-48.03
COC(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832046	0	40	-1.0	-51.87	344.36	3.37	-48.50
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832047	0	42	-1.0	-51.21	342.39	5.22	-45.99
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832048	0	35	-1.0	-52.10	318.43	4.82	-47.28
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2(C)CC2)=C1	REAL250004832049	0	37	-1.0	-50.68	320.58	4.76	-45.92
CCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832050	0	39	-1.0	-50.34	326.10	4.76	-45.58
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004832051	0	34	-1.0	-52.74	301.55	4.22	-48.52
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC(C)=CC=C2)=CO1	REAL250004832052	0	34	-1.0	-56.01	311.92	3.89	-52.12
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2=NNC=C2)=C1	REAL250004832053	0	34	-1.0	-58.47	308.72	2.19	-56.28
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2COC(C)C2)=C1	REAL250004832054	0	38	-1.0	-51.75	324.82	2.87	-48.88
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(F)C(C)C)=C1	REAL250004832055	0	36	-1.0	-51.08	316.91	4.09	-46.99
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2=COC=C2)=C1	REAL250004832056	0	34	-1.0	-52.10	310.40	3.70	-48.40
COC(C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1)C(C)C	REAL250004832057	0	40	-1.0	-53.58	336.06	4.45	-49.13
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(F)CCCC2)=C1	REAL250004832058	0	37	-1.0	-50.94	319.62	4.67	-46.27
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004832059	0	34	-1.0	-52.76	301.54	4.22	-48.54
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832060	0	38	-1.0	-59.75	335.85	4.22	-55.53
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=C1	REAL250004832061	0	32	-1.0	-52.40	298.12	3.06	-49.34
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC(F)C2)=C1	REAL250004832062	0	37	-1.0	-49.60	319.71	4.74	-44.86
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1	REAL250004832063	0	34	-1.0	-50.41	302.80	4.09	-46.32
CCCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832064	0	42	-1.0	-51.39	351.32	5.60	-45.79
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CN=NN2C)=C1	REAL250004832065	0	33	-1.0	-46.43	301.23	1.91	-44.52
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832066	0	40	-1.0	-53.61	332.19	3.86	-49.75
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=NC=CS2)=C1	REAL250004832067	0	30	-1.0	-53.67	293.72	2.11	-51.56
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C#N)=C1	REAL250004832068	0	37	-1.0	-42.51	322.13	4.17	-38.34
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832069	0	40	-1.0	-55.55	334.64	3.83	-51.72
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC(F)F)=C1	REAL250004832070	0	33	-1.0	-49.47	303.81	3.80	-45.67
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832071	0	37	-1.0	-52.05	319.69	4.92	-47.13
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2OCCO2)=C1	REAL250004832072	0	36	-1.0	-53.51	316.78	2.19	-51.32
COC(C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1)C1CC1	REAL250004832073	0	38	-1.0	-53.71	334.76	4.28	-49.43
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)=C1	REAL250004832074	0	38	-1.0	-50.64	324.00	2.79	-47.85
CSC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)CC1	REAL250004832075	0	35	-1.0	-51.08	324.66	4.61	-46.47
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832076	0	42	-1.0	-50.69	348.44	5.48	-45.21
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)=C1	REAL250004832077	0	40	-1.0	-52.21	331.46	5.03	-47.18
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)COC(F)F)=C1	REAL250004832078	0	31	-1.0	-51.02	293.97	2.37	-48.65
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)=C1	REAL250004832079	0	33	-1.0	-53.60	306.03	1.19	-52.41
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832080	0	37	-1.0	-52.98	322.95	4.98	-48.00
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC2(F)F)=C1	REAL250004832081	0	31	-1.0	-50.05	293.16	3.70	-46.35
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCCC(C)C)=C1	REAL250004832082	0	42	-1.0	-50.65	351.71	5.59	-45.06
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=NSC=C2)=C1	REAL250004832083	0	30	-1.0	-55.93	292.27	2.51	-53.42
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832084	0	36	-1.0	-55.95	330.23	4.23	-51.72
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832085	0	37	-1.0	-52.55	320.66	4.79	-47.76
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832086	0	37	-1.0	-51.20	318.84	4.36	-46.84
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CSC2CC2)=C1	REAL250004832087	0	35	-1.0	-51.94	324.76	4.89	-47.05
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=C1	REAL250004832088	0	38	-1.0	-53.29	333.85	5.79	-47.50
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832089	0	40	-1.0	-52.12	339.24	5.06	-47.06
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832090	0	37	-1.0	-52.89	322.95	4.98	-47.91
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCCC#N)=C1	REAL250004832091	0	34	-1.0	-54.12	312.00	4.04	-50.08
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=C1	REAL250004832092	0	35	-1.0	-58.59	317.59	4.35	-54.24
CCCC(OC)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832093	0	40	-1.0	-52.41	345.42	4.32	-48.09
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)=C1	REAL250004832094	0	34	-1.0	-62.15	311.14	2.82	-59.33
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832095	0	40	-1.0	-52.81	344.44	5.76	-47.05
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CN=CS2)=C1	REAL250004832096	0	30	-1.0	-52.21	293.43	2.22	-49.99
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCCC2CC2)=C1	REAL250004832097	0	40	-1.0	-50.69	344.26	5.87	-44.82
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CC2C)=C1	REAL250004832098	0	37	-1.0	-51.32	321.96	4.97	-46.35
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)=C1	REAL250004832099	0	33	-1.0	-56.21	306.64	1.35	-54.86
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CN=CN2C)=C1	REAL250004832100	0	34	-1.0	-54.31	306.42	4.68	-49.63
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832101	0	38	-1.0	-50.66	333.54	5.05	-45.61
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(CCF)CC2)=C1	REAL250004832102	0	37	-1.0	-50.85	329.14	4.87	-45.98
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)=C1	REAL250004832103	0	40	-1.0	-52.91	333.61	5.21	-47.70
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)C2CCC2)=C1	REAL250004832104	0	40	-1.0	-51.79	336.50	5.39	-46.40
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])=C1	REAL250004832105	0	33	-1.0	-46.59	309.12	3.90	-42.69
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004832106	0	35	-1.0	-53.22	312.61	5.01	-48.21
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(F)=C2CCC2)=C1	REAL250004832107	0	35	-1.0	-52.44	315.12	4.82	-47.62
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CC2F)=C1	REAL250004832108	0	34	-1.0	-56.80	304.56	4.31	-52.49
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832109	0	40	-1.0	-50.62	334.92	4.88	-45.74
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004832110	0	31	-1.0	-50.14	286.83	3.60	-46.54
COC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)CC1	REAL250004832111	0	35	-1.0	-50.83	310.26	2.78	-48.05
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=C1	REAL250004832112	0	36	-1.0	-48.90	316.67	3.73	-45.17
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(CF)CCC2)=C1	REAL250004832113	0	37	-1.0	-48.14	318.45	4.65	-43.49
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCCCC#N)=C1	REAL250004832114	0	37	-1.0	-51.06	333.50	4.82	-46.24
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1	REAL250004832115	0	34	-1.0	-55.43	304.05	4.62	-50.81
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=C1	REAL250004832116	0	36	-1.0	-54.04	316.43	2.76	-51.28
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832117	0	42	-1.0	-52.72	345.81	5.22	-47.50
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC3CC3C2)=C1	REAL250004832118	0	38	-1.0	-51.73	322.14	5.30	-46.43
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC2(C)C)=C1	REAL250004832119	0	40	-1.0	-51.90	332.13	5.08	-46.82
CCCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832120	0	37	-1.0	-52.76	325.82	4.91	-47.85
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC=C1	REAL250004832121	0	34	-1.0	-55.57	308.88	3.71	-51.86
COC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)C1	REAL250004832122	0	38	-1.0	-51.60	329.76	3.02	-48.58
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)CF)=C1	REAL250004832123	0	33	-1.0	-45.84	295.99	3.54	-42.30
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)=C1	REAL250004832124	0	33	-1.0	-49.93	302.08	-0.65	-50.58
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=C1	REAL250004832125	0	36	-1.0	-51.34	316.24	2.89	-48.45
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=C1	REAL250004832126	0	38	-1.0	-52.21	323.91	5.38	-46.83
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=C1	REAL250004832127	0	38	-1.0	-52.02	328.74	5.43	-46.59
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC=C1	REAL250004832128	0	33	-1.0	-49.15	303.77	3.08	-46.07
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)=C1	REAL250004832129	0	34	-1.0	-53.76	308.09	3.93	-49.83
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832130	0	40	-1.0	-55.37	337.96	4.10	-51.27
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=C1	REAL250004832131	0	32	-1.0	-56.46	298.15	2.16	-54.30
COCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832132	0	35	-1.0	-53.95	316.59	2.41	-51.54
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC=C1	REAL250004832133	0	33	-1.0	-57.23	303.00	2.95	-54.28
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)=C1	REAL250004832134	0	32	-1.0	-55.13	300.95	0.74	-54.39
CC1=COC(C(=O)[N-]S(=O)(=O)CC2=CC(C)=CC=C2)=C1	REAL250004832135	0	34	-1.0	-55.42	311.60	3.76	-51.66
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC(C)=CC=C2)NC=N1	REAL250004832136	0	34	-1.0	-52.80	306.41	3.08	-49.72
CCCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832137	0	42	-1.0	-50.70	345.67	6.09	-44.61
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832138	0	40	-1.0	-48.50	331.50	4.95	-43.55
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004832139	0	35	-1.0	-54.21	314.59	3.76	-50.45
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC(C)CO2)=C1	REAL250004832140	0	38	-1.0	-55.42	326.45	3.84	-51.58
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=C1	REAL250004832141	0	38	-1.0	-52.88	324.33	5.69	-47.19
C#CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832142	0	33	-1.0	-52.95	319.95	4.61	-48.34
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=C1	REAL250004832143	0	32	-1.0	-61.88	298.75	2.46	-59.42
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2=CON=C2)=C1	REAL250004832144	0	33	-1.0	-49.81	304.64	3.15	-46.66
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=C1	REAL250004832145	0	38	-1.0	-54.88	325.62	5.34	-49.54
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)C=CCC2)=C1	REAL250004832146	0	38	-1.0	-52.82	325.04	5.07	-47.75
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832147	0	40	-1.0	-49.41	341.19	5.32	-44.09
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)=C1	REAL250004832148	0	31	-1.0	-48.92	296.13	3.17	-45.75
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CC=CC2)=C1	REAL250004832149	0	38	-1.0	-51.95	324.67	5.06	-46.89
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832150	0	37	-1.0	-51.67	329.26	1.07	-50.60
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC2(C)CC2)=C1	REAL250004832151	0	40	-1.0	-50.90	339.11	5.44	-45.46
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC2F)=C1	REAL250004832152	0	34	-1.0	-51.20	303.02	4.14	-47.06
COC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)CC1	REAL250004832153	0	38	-1.0	-54.90	330.30	4.24	-50.66
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1	REAL250004832154	0	34	-1.0	-54.86	308.19	4.35	-50.51
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)(C)CF)=C1	REAL250004832155	0	36	-1.0	-46.37	315.08	4.05	-42.32
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC=CCO2)=C1	REAL250004832156	0	36	-1.0	-54.54	315.72	3.90	-50.64
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CC(F)C2)=C1	REAL250004832157	0	37	-1.0	-53.64	324.08	4.91	-48.73
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832158	0	40	-1.0	-50.63	347.07	5.53	-45.10
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1	REAL250004832159	0	32	-1.0	-46.89	301.14	3.97	-42.92
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1	REAL250004832160	0	32	-1.0	-59.31	297.15	3.80	-55.51
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832161	0	37	-1.0	-50.28	325.31	4.74	-45.54
CCC(C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1)C(C)C	REAL250004832162	0	42	-1.0	-51.14	339.48	5.65	-45.49
CC(=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1)C(C)C	REAL250004832163	0	40	-1.0	-52.72	337.21	5.26	-47.46
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1)=C1CC1	REAL250004832164	0	35	-1.0	-54.64	314.54	5.10	-49.54
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1	REAL250004832165	0	34	-1.0	-48.09	302.45	4.13	-43.96
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832166	0	33	-1.0	-49.53	297.62	3.57	-45.96
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)=C1	REAL250004832167	0	40	-1.0	-53.57	330.38	5.02	-48.55
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)CCO1	REAL250004832168	0	36	-1.0	-52.56	314.31	3.39	-49.17
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC(N)=O)=C1	REAL250004832169	0	34	-1.0	-51.33	307.33	-0.41	-51.74
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004832170	0	31	-1.0	-56.14	286.37	3.60	-52.54
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CN2N=CN=N2)=C1	REAL250004832171	0	32	-1.0	-51.84	299.98	1.92	-49.92
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832172	0	40	-1.0	-50.71	343.36	5.53	-45.18
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004832173	0	35	-1.0	-53.31	315.21	4.95	-48.36
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(F)CC2CC2)=C1	REAL250004832174	0	37	-1.0	-49.82	329.52	5.13	-44.69
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2COC(=O)N2)=C1	REAL250004832175	0	33	-1.0	-49.88	302.03	-0.63	-50.51
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)=C1	REAL250004832176	0	33	-1.0	-49.93	302.09	-0.64	-50.57
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832177	0	38	-1.0	-54.51	331.00	5.66	-48.85
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCOC2CC2)=C1	REAL250004832178	0	38	-1.0	-48.71	335.54	3.57	-45.14
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)=C1	REAL250004832179	0	37	-1.0	-58.44	319.84	4.63	-53.81
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004832180	0	34	-1.0	-52.74	301.55	4.22	-48.52
CCC(CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1)OC	REAL250004832181	0	40	-1.0	-51.82	338.24	3.95	-47.87
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)=C1	REAL250004832182	0	40	-1.0	-53.24	342.02	5.53	-47.71
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=C1	REAL250004832183	0	36	-1.0	-54.88	313.78	2.71	-52.17
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=C1	REAL250004832184	0	38	-1.0	-51.63	323.66	5.20	-46.43
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=C1	REAL250004832185	0	36	-1.0	-51.14	320.29	3.90	-47.24
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)(C)CC#N)=C1	REAL250004832186	0	37	-1.0	-44.13	327.12	4.16	-39.97
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)=C1	REAL250004832187	0	37	-1.0	-52.20	322.64	4.69	-47.51
CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832188	0	34	-1.0	-51.94	314.18	4.08	-47.86
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC(C)O2)=C1	REAL250004832189	0	38	-1.0	-55.85	327.04	4.01	-51.84
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=C1	REAL250004832190	0	38	-1.0	-52.34	323.42	5.43	-46.91
CCC=CC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832191	0	38	-1.0	-53.26	339.50	5.57	-47.69
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CC=CC2)=C1	REAL250004832192	0	38	-1.0	-51.58	325.69	5.27	-46.31
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC(=O)CO2)=C1	REAL250004832193	0	34	-1.0	-52.22	308.54	2.28	-49.94
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)=C1	REAL250004832194	0	35	-1.0	-55.75	315.23	4.85	-50.90
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CCCOC2)=C1	REAL250004832195	0	36	-1.0	-53.11	314.34	2.95	-50.16
C=CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)CCC1	REAL250004832196	0	38	-1.0	-53.82	324.69	5.35	-48.47
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)=C1	REAL250004832197	0	38	-1.0	-54.33	328.29	5.36	-48.97
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2COC(=O)O2)=C1	REAL250004832198	0	32	-1.0	-51.55	298.23	3.09	-48.46
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832199	0	34	-1.0	-53.46	302.59	2.73	-50.73
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=C1	REAL250004832200	0	38	-1.0	-53.32	318.74	5.17	-48.15
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=C1	REAL250004832201	0	31	-1.0	-50.68	291.65	3.73	-46.95
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=C1	REAL250004832202	0	31	-1.0	-50.06	293.16	3.70	-46.36
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)=C1	REAL250004832203	0	38	-1.0	-54.96	329.58	5.40	-49.56
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)=C1	REAL250004832204	0	34	-1.0	-57.73	307.98	3.92	-53.81
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(F)C2CCC2)=C1	REAL250004832205	0	37	-1.0	-50.06	320.34	4.79	-45.27
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=C1	REAL250004832206	0	36	-1.0	-50.61	314.02	2.55	-48.06
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=C1	REAL250004832207	0	37	-1.0	-51.71	312.37	4.89	-46.82
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)=C1	REAL250004832208	0	38	-1.0	-51.45	320.31	2.70	-48.75
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CN2C=NC=N2)=C1	REAL250004832209	0	33	-1.0	-55.85	304.62	4.62	-51.23
C#CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832210	0	33	-1.0	-55.25	310.01	3.51	-51.74
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250004832211	0	33	-1.0	-53.76	303.03	4.66	-49.10
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004832212	0	32	-1.0	-49.37	294.54	-0.79	-50.16
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C=CC2CCC2)=C1	REAL250004832213	0	38	-1.0	-53.26	331.64	5.48	-47.78
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=CC(C)=CC=C2)O1	REAL250004832214	0	33	-1.0	-52.59	306.40	0.51	-52.08
COC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C(C)=NN1C	REAL250004832215	0	32	-1.0	-54.36	297.93	-1.21	-55.57
COC1=C(S(=O)(=O)[N-]C(=O)C2CC2)C(C)=NN1C	REAL250004832216	0	32	-1.0	-51.68	288.39	-0.72	-52.40
COC1=C(S(=O)(=O)[N-]C(=O)CC(C)C)C(C)=NN1C	REAL250004832217	0	37	-1.0	-49.93	316.10	-0.13	-50.06
COC1=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C(C)=NN1C	REAL250004832218	0	32	-1.0	-54.54	298.25	-1.22	-55.76
COC1=C(S(=O)(=O)[N-]C(=O)C2CCC2)C(C)=NN1C	REAL250004832219	0	35	-1.0	-51.70	304.62	-0.22	-51.92
CCOCC(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250004832220	0	35	-1.0	-52.62	312.45	-1.16	-53.78
COC1=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C(C)=NN1C	REAL250004832221	0	35	-1.0	-52.41	306.98	-0.21	-52.62
COC1=C(S(=O)(=O)[N-]C(=O)C2CC2C)C(C)=NN1C	REAL250004832222	0	35	-1.0	-52.23	309.77	-0.05	-52.28
COC1=C(S(=O)(=O)[N-]C(=O)CSC)C(C)=NN1C	REAL250004832223	0	32	-1.0	-51.15	300.94	-1.07	-52.22
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250004832224	0	37	-1.0	-50.84	316.55	-0.20	-51.04
COC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C(C)=NN1C	REAL250004832225	0	37	-1.0	-51.06	318.30	-0.31	-51.37
COC1=C(S(=O)(=O)[N-]C(=O)C(C)C)C(C)=NN1C	REAL250004832226	0	34	-1.0	-50.36	298.42	-0.84	-51.20
CCCCC(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250004832227	0	37	-1.0	-50.27	320.87	0.04	-50.23
CCCC(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250004832228	0	34	-1.0	-50.04	299.38	-0.74	-50.78
COC1=C(S(=O)(=O)[N-]C(=O)CC2CC2)C(C)=NN1C	REAL250004832229	0	35	-1.0	-50.66	308.81	0.04	-50.62
COC1=C(S(=O)(=O)[N-]C(=O)C(C)OC)C(C)=NN1C	REAL250004832230	0	35	-1.0	-52.79	310.81	-1.41	-54.20
COC1=C(S(=O)(=O)[N-]C(=O)C(C)OC)C(C)=NN1C	REAL250004832231	0	35	-1.0	-52.79	310.81	-1.41	-54.20
C=CCCC(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250004832232	0	35	-1.0	-49.86	312.19	-0.18	-50.04
COC1=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C(C)=NN1C	REAL250004832233	0	36	-1.0	-51.03	313.41	0.28	-50.75
CCC=CC(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250004832234	0	35	-1.0	-52.41	312.55	-0.14	-52.55
COC1=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C(C)=NN1C	REAL250004832235	0	36	-1.0	-54.02	315.92	0.38	-53.64
COC1=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C(C)=NN1C	REAL250004832236	0	36	-1.0	-53.97	317.05	0.50	-53.47
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250004832237	0	35	-1.0	-53.36	308.31	-0.14	-53.50
COC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C(C)=NN1C	REAL250004832238	0	35	-1.0	-52.18	308.09	-0.05	-52.23
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250004832239	0	36	-1.0	-51.81	326.65	0.56	-51.25
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(C)=NN1C	REAL250004832240	0	35	-1.0	-52.27	309.77	-0.05	-52.32
COC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C(C)=NN1C	REAL250004832241	0	35	-1.0	-52.23	309.78	-0.05	-52.28
CCC(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250004832242	0	31	-1.0	-49.79	277.88	-1.50	-51.29
COC1=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C(C)=NN1C	REAL250004832243	0	36	-1.0	-52.74	320.84	0.75	-51.99
COC1=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C(C)=NN1C	REAL250004832244	0	32	-1.0	-49.97	295.06	-0.67	-50.64
COC1=C(S(=O)(=O)[N-]C(=O)C(C)CF)C(C)=NN1C	REAL250004832245	0	34	-1.0	-45.68	304.22	-0.73	-46.41
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C(C)=NN1C	REAL250004832246	0	33	-1.0	-46.99	309.39	-0.29	-47.28
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C(C)=NN1C	REAL250004832247	0	33	-1.0	-59.13	305.37	-0.42	-59.55
COC1=C(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)C(C)=NN1C	REAL250004832248	0	36	-1.0	-53.91	322.78	0.82	-53.09
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250004832249	0	34	-1.0	-48.98	305.85	-0.69	-49.67
COC1=C(S(=O)(=O)[N-]C(=O)C2CC2F)C(C)=NN1C	REAL250004832250	0	32	-1.0	-55.58	294.60	-0.66	-56.24
COC1=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C(C)=NN1C	REAL250004832251	0	36	-1.0	-52.61	323.45	0.68	-51.93
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(C)=NN1C	REAL250004832252	0	35	-1.0	-52.27	309.77	-0.05	-52.32
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)C(C)=NN1C	REAL250004832253	0	35	-1.0	-52.86	310.83	-1.42	-54.28
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(OC)N(C)N=C1C	REAL250004832254	0	34	-1.0	-53.66	312.10	0.41	-53.25
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004832255	0	33	-1.0	-50.26	290.75	1.47	-48.79
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1CC1	REAL250004832256	0	33	-1.0	-47.57	281.22	1.90	-45.67
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004832257	0	36	-1.0	-51.23	308.34	3.51	-47.72
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004832258	0	38	-1.0	-45.31	315.00	2.64	-42.67
CCCCCC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832259	0	41	-1.0	-45.63	341.28	3.64	-41.99
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004832260	0	33	-1.0	-50.57	296.88	1.55	-49.02
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004832261	0	36	-1.0	-47.80	296.87	2.38	-45.42
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004832262	0	39	-1.0	-47.67	317.62	3.10	-44.57
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004832263	0	41	-1.0	-44.11	329.98	3.10	-41.01
CCOCC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832264	0	36	-1.0	-48.39	311.35	1.53	-46.86
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004832265	0	36	-1.0	-47.80	306.43	2.54	-45.26
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004832266	0	41	-1.0	-45.88	337.35	3.37	-42.51
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C(C)SC	REAL250004832267	0	36	-1.0	-47.85	318.39	2.31	-45.54
COCCCC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832268	0	39	-1.0	-47.29	331.95	1.14	-46.15
CCOC(C)C(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832269	0	39	-1.0	-49.04	331.58	2.23	-46.81
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004832270	0	36	-1.0	-48.25	306.44	2.69	-45.56
CCC(CC)C(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832271	0	41	-1.0	-46.07	329.08	3.80	-42.27
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)CSC	REAL250004832272	0	33	-1.0	-46.70	299.84	1.74	-44.96
CCC(C)C(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832273	0	38	-1.0	-46.30	315.45	2.61	-43.69
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)CCSC	REAL250004832274	0	36	-1.0	-43.79	321.52	2.55	-41.24
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004832275	0	38	-1.0	-46.48	317.21	2.51	-43.97
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C(C)C	REAL250004832276	0	35	-1.0	-45.73	297.33	1.97	-43.76
CCCCC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832277	0	38	-1.0	-45.69	319.78	2.85	-42.84
CCCC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832278	0	35	-1.0	-46.03	296.06	2.00	-44.03
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004832279	0	36	-1.0	-46.09	307.44	2.79	-43.30
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004832280	0	36	-1.0	-48.55	309.73	1.28	-47.27
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004832281	0	36	-1.0	-48.55	309.73	1.28	-47.27
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004832282	0	39	-1.0	-48.69	331.63	2.27	-46.42
CCCOCC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832283	0	39	-1.0	-48.23	332.86	2.33	-45.90
CCC(OC)C(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832284	0	39	-1.0	-47.51	330.88	2.07	-45.44
CCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832285	0	41	-1.0	-47.39	331.43	3.00	-44.39
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004832286	0	39	-1.0	-47.65	329.59	1.86	-45.79
CCC=C(C)C(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832287	0	39	-1.0	-49.51	325.57	3.40	-46.11
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004832288	0	32	-1.0	-51.74	289.44	-1.95	-53.69
COCC(C)C(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832289	0	39	-1.0	-44.17	330.16	1.07	-43.10
C=CCOCC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832290	0	37	-1.0	-49.09	322.03	2.02	-47.07
C=CCCC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832291	0	36	-1.0	-45.37	311.09	2.63	-42.74
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004832292	0	39	-1.0	-45.91	323.80	3.51	-42.40
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004832293	0	41	-1.0	-45.69	331.36	3.14	-42.55
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004832294	0	39	-1.0	-49.92	323.22	1.72	-48.20
CCCC(C)C(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832295	0	41	-1.0	-46.55	336.95	3.36	-43.19
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004832296	0	37	-1.0	-46.53	312.26	3.08	-43.45
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004832297	0	39	-1.0	-46.86	318.59	3.18	-43.68
CCC=CC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832298	0	36	-1.0	-47.99	311.45	2.68	-45.31
CCC1(C(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC)CC1	REAL250004832299	0	39	-1.0	-48.81	323.42	3.18	-45.63
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004832300	0	35	-1.0	-48.25	298.46	1.05	-47.20
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004832301	0	39	-1.0	-46.52	325.05	3.34	-43.18
CCOCCC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832302	0	39	-1.0	-43.99	332.31	1.35	-42.64
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004832303	0	39	-1.0	-48.46	316.59	2.96	-45.50
C=CCCCC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832304	0	39	-1.0	-45.69	332.59	3.42	-42.27
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004832305	0	37	-1.0	-50.06	308.73	3.02	-47.04
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004832306	0	37	-1.0	-49.61	309.86	3.17	-46.44
CC=C(C)C(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832307	0	36	-1.0	-49.01	307.21	2.68	-46.33
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004832308	0	39	-1.0	-47.46	318.42	3.11	-44.35
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004832309	0	36	-1.0	-47.70	306.72	2.72	-44.98
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C=CSC	REAL250004832310	0	34	-1.0	-47.04	312.44	2.22	-44.82
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004832311	0	39	-1.0	-47.06	323.89	3.25	-43.81
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004832312	0	39	-1.0	-47.06	323.85	3.24	-43.82
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004832313	0	37	-1.0	-48.76	313.46	0.37	-48.39
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004832314	0	36	-1.0	-44.67	313.21	-1.08	-45.75
C#CCCCC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832315	0	37	-1.0	-47.21	325.56	3.37	-43.84
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004832316	0	39	-1.0	-45.81	328.04	3.26	-42.55
CCC(C)CC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832317	0	41	-1.0	-45.94	331.01	3.23	-42.71
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004832318	0	36	-1.0	-48.12	302.57	2.57	-45.55
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004832319	0	38	-1.0	-46.05	323.39	2.60	-43.45
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004832320	0	36	-1.0	-47.85	302.59	2.64	-45.21
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004832321	0	36	-1.0	-45.72	303.84	2.51	-43.21
CCC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832322	0	32	-1.0	-45.73	274.56	1.23	-44.50
CC=C(CC)C(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832323	0	39	-1.0	-49.25	328.19	3.38	-45.87
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832324	0	39	-1.0	-48.07	324.00	3.40	-44.67
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004832325	0	33	-1.0	-45.67	294.21	2.05	-43.62
CCC(C)=CC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832326	0	39	-1.0	-47.73	326.12	3.29	-44.44
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832327	0	39	-1.0	-46.37	325.97	2.91	-43.46
CCC1CC1C(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832328	0	39	-1.0	-47.70	322.39	3.40	-44.30
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004832329	0	36	-1.0	-49.25	319.13	2.59	-46.66
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004832330	0	39	-1.0	-46.37	328.81	3.47	-42.90
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004832331	0	37	-1.0	-48.72	317.52	3.49	-45.23
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004832332	0	36	-1.0	-52.20	309.46	2.79	-49.41
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004832333	0	33	-1.0	-45.89	287.88	1.95	-43.94
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004832334	0	37	-1.0	-46.01	317.83	1.21	-44.80
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004832335	0	36	-1.0	-44.34	309.50	2.78	-41.56
CCCC=CC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832336	0	39	-1.0	-47.78	332.95	3.46	-44.32
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004832337	0	35	-1.0	-41.33	303.12	2.08	-39.25
COCC=CC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832338	0	37	-1.0	-49.51	321.49	0.88	-48.63
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004832339	0	37	-1.0	-49.72	319.49	2.23	-47.49
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004832340	0	36	-1.0	-46.21	309.85	2.64	-43.57
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004832341	0	36	-1.0	-50.23	309.22	2.71	-47.52
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004832342	0	38	-1.0	-41.73	322.21	2.60	-39.13
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004832343	0	34	-1.0	-42.79	306.06	2.44	-40.35
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004832344	0	34	-1.0	-54.23	304.23	2.35	-51.88
C=C(C)CCC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832345	0	39	-1.0	-45.47	332.70	3.30	-42.17
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004832346	0	37	-1.0	-49.66	315.60	3.52	-46.14
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004832347	0	36	-1.0	-47.53	304.06	2.56	-44.97
CCC(F)C(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832348	0	35	-1.0	-44.87	304.75	2.12	-42.75
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004832349	0	36	-1.0	-47.30	312.23	-1.94	-49.24
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004832350	0	33	-1.0	-43.39	291.87	2.11	-41.28
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004832351	0	37	-1.0	-48.23	322.06	3.45	-44.78
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004832352	0	36	-1.0	-48.12	302.57	2.57	-45.55
CCSCC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832353	0	36	-1.0	-47.03	321.31	2.63	-44.40
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004832354	0	36	-1.0	-48.98	303.64	1.08	-47.90
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004832355	0	33	-1.0	-45.99	292.71	2.15	-43.84
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004832356	0	33	-1.0	-45.90	298.09	2.17	-43.73
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004832357	0	39	-1.0	-46.78	314.73	3.15	-43.63
C#CCOCC(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832358	0	35	-1.0	-50.35	317.14	2.06	-48.29
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)C(C)C(=O)OC	REAL250004832359	0	35	-1.0	-48.83	310.11	3.21	-45.62
COC(=O)C(C)C(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004832360	0	34	-1.0	-45.65	295.15	-2.47	-48.12
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004832361	0	38	-1.0	-51.34	317.13	2.79	-48.55
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004832362	0	33	-1.0	-52.28	295.20	3.36	-48.92
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004832363	0	31	-1.0	-54.72	284.09	2.96	-51.76
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC1	REAL250004832364	0	31	-1.0	-51.70	274.45	3.45	-48.25
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004832365	0	34	-1.0	-55.52	301.68	5.06	-50.46
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004832366	0	36	-1.0	-49.77	302.13	4.00	-45.77
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004832367	0	40	-1.0	-51.90	324.75	5.29	-46.61
CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832368	0	39	-1.0	-50.11	328.41	4.99	-45.12
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004832369	0	31	-1.0	-54.38	292.84	3.93	-50.45
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)C=CO1	REAL250004832370	0	34	-1.0	-53.83	302.29	3.72	-50.11
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004832371	0	38	-1.0	-52.30	319.40	5.16	-47.14
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004832372	0	31	-1.0	-55.22	284.28	2.97	-52.25
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004832373	0	34	-1.0	-51.67	290.77	3.94	-47.73
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004832374	0	37	-1.0	-51.84	305.64	4.61	-47.23
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004832375	0	31	-1.0	-53.52	292.74	3.99	-49.53
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004832376	0	39	-1.0	-48.50	317.24	4.45	-44.05
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832377	0	34	-1.0	-52.86	298.49	2.89	-49.97
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832378	0	34	-1.0	-52.29	293.52	3.92	-48.37
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004832379	0	39	-1.0	-50.32	324.47	4.73	-45.59
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004832380	0	34	-1.0	-53.95	306.08	2.75	-51.20
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004832381	0	38	-1.0	-51.19	317.94	5.10	-46.09
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004832382	0	32	-1.0	-53.07	307.79	3.73	-49.34
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004832383	0	35	-1.0	-55.87	305.77	4.91	-50.96
CSC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832384	0	34	-1.0	-52.35	305.67	3.67	-48.68
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004832385	0	36	-1.0	-51.97	309.06	1.94	-50.03
COCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832386	0	37	-1.0	-51.75	319.09	2.50	-49.25
CCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832387	0	37	-1.0	-53.49	318.48	3.63	-49.86
CCOCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832388	0	40	-1.0	-51.72	340.94	3.47	-48.25
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004832389	0	40	-1.0	-48.56	339.71	3.45	-45.11
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832390	0	35	-1.0	-60.06	307.02	3.51	-56.55
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004832391	0	38	-1.0	-53.38	330.29	4.46	-48.92
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004832392	0	40	-1.0	-51.04	327.11	5.26	-45.78
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC1C	REAL250004832393	0	34	-1.0	-52.35	295.94	4.12	-48.23
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832394	0	39	-1.0	-50.27	318.72	5.20	-45.07
CCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832395	0	42	-1.0	-49.87	349.91	5.77	-44.10
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832396	0	37	-1.0	-57.34	324.73	0.98	-56.36
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004832397	0	38	-1.0	-56.29	320.14	3.67	-52.62
CCOC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832398	0	38	-1.0	-50.19	330.09	3.35	-46.84
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832399	0	37	-1.0	-48.84	323.16	1.18	-47.66
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)O1	REAL250004832400	0	34	-1.0	-55.50	306.02	3.78	-51.72
C=CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832401	0	35	-1.0	-51.31	321.25	4.55	-46.76
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)OC=C1	REAL250004832402	0	34	-1.0	-55.10	301.97	3.61	-51.49
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832403	0	37	-1.0	-58.94	320.90	2.69	-56.25
CSCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832404	0	31	-1.0	-51.06	286.98	3.09	-47.97
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832405	0	36	-1.0	-50.83	302.73	3.96	-46.87
CSCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832406	0	34	-1.0	-48.07	308.65	3.90	-44.17
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004832407	0	36	-1.0	-51.10	304.34	3.87	-47.23
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)C	REAL250004832408	0	33	-1.0	-50.25	284.46	3.33	-46.92
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832409	0	36	-1.0	-50.17	306.91	4.21	-45.96
CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832410	0	33	-1.0	-49.90	285.42	3.43	-46.47
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004832411	0	34	-1.0	-50.58	294.99	4.19	-46.39
CC(=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C)C1CC1	REAL250004832412	0	38	-1.0	-52.56	320.84	5.36	-47.20
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004832413	0	38	-1.0	-54.16	319.47	5.23	-48.93
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832414	0	34	-1.0	-53.03	297.00	2.62	-50.41
CCOC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832415	0	40	-1.0	-52.66	340.17	4.40	-48.26
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832416	0	40	-1.0	-51.81	336.70	5.46	-46.35
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832417	0	34	-1.0	-53.03	297.00	2.62	-50.41
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004832418	0	40	-1.0	-49.97	331.93	5.44	-44.53
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004832419	0	37	-1.0	-53.14	318.76	3.62	-49.52
C=CCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832420	0	38	-1.0	-52.36	332.80	4.25	-48.11
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004832421	0	35	-1.0	-48.19	303.06	0.31	-47.88
CCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832422	0	37	-1.0	-52.74	319.99	3.69	-49.05
COCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832423	0	40	-1.0	-49.55	340.59	3.28	-46.27
CCC(OC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832424	0	37	-1.0	-51.92	318.33	3.44	-48.48
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004832425	0	34	-1.0	-49.84	300.61	3.22	-46.62
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832426	0	39	-1.0	-51.99	318.58	4.36	-47.63
COC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832427	0	37	-1.0	-52.01	316.73	3.22	-48.79
CCCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832428	0	42	-1.0	-49.80	341.87	5.42	-44.38
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004832429	0	38	-1.0	-49.38	317.12	2.82	-46.56
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004832430	0	30	-1.0	-57.18	287.38	1.88	-55.30
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832431	0	37	-1.0	-53.58	315.06	4.85	-48.73
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)N=CO1	REAL250004832432	0	33	-1.0	-55.64	298.50	0.30	-55.34
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004832433	0	40	-1.0	-52.91	324.96	5.13	-47.78
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004832434	0	30	-1.0	-55.56	278.92	-0.52	-56.08
COCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832435	0	37	-1.0	-48.40	317.44	2.42	-45.98
C=CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832436	0	35	-1.0	-53.09	311.40	3.46	-49.63
CCCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832437	0	40	-1.0	-52.53	341.49	4.47	-48.06
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832438	0	34	-1.0	-49.77	298.23	3.99	-45.78
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004832439	0	37	-1.0	-50.32	317.15	4.99	-45.33
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004832440	0	39	-1.0	-50.13	318.62	4.48	-45.65
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004832441	0	42	-1.0	-49.24	330.38	4.81	-44.43
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832442	0	37	-1.0	-54.45	310.37	3.08	-51.37
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832443	0	39	-1.0	-51.11	324.23	4.71	-46.40
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004832444	0	42	-1.0	-50.55	340.64	5.12	-45.43
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004832445	0	35	-1.0	-51.08	299.59	4.43	-46.65
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004832446	0	38	-1.0	-50.22	318.21	2.70	-47.52
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004832447	0	37	-1.0	-50.94	311.94	4.72	-46.22
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832448	0	42	-1.0	-48.71	331.34	4.94	-43.77
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832449	0	34	-1.0	-52.67	298.73	4.03	-48.64
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)CC1	REAL250004832450	0	37	-1.0	-53.47	315.54	4.72	-48.75
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004832451	0	40	-1.0	-50.50	333.64	5.51	-44.99
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004832452	0	33	-1.0	-52.62	291.79	2.52	-50.10
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004832453	0	37	-1.0	-51.50	312.43	4.84	-46.66
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)CCC1	REAL250004832454	0	40	-1.0	-53.77	328.22	5.16	-48.61
CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832455	0	37	-1.0	-48.19	319.44	2.70	-45.49
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004832456	0	37	-1.0	-52.69	309.30	4.47	-48.22
C=CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832457	0	37	-1.0	-50.15	319.73	4.77	-45.38
CCCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)CC1	REAL250004832458	0	40	-1.0	-53.87	338.34	5.41	-48.46
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004832459	0	35	-1.0	-54.33	301.95	4.58	-49.75
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004832460	0	35	-1.0	-60.18	310.71	4.59	-55.59
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004832461	0	35	-1.0	-54.14	303.21	4.65	-49.49
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004832462	0	38	-1.0	-54.04	318.71	2.82	-51.22
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)COC1	REAL250004832463	0	38	-1.0	-52.58	319.13	2.57	-50.01
COCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832464	0	40	-1.0	-50.97	335.08	3.11	-47.86
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832465	0	40	-1.0	-51.96	328.22	5.24	-46.72
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832466	0	34	-1.0	-53.65	294.48	4.03	-49.62
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004832467	0	38	-1.0	-52.99	321.88	5.37	-47.62
CCC(CC)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832468	0	42	-1.0	-50.61	334.49	5.17	-45.44
CCC(=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C)CC	REAL250004832469	0	40	-1.0	-51.73	333.83	5.38	-46.35
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004832470	0	40	-1.0	-54.21	328.55	5.09	-49.12
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004832471	0	35	-1.0	-46.67	306.77	4.25	-42.42
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004832472	0	37	-1.0	-51.66	309.05	4.62	-47.04
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004832473	0	34	-1.0	-52.46	292.80	4.19	-48.27
CSC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832474	0	32	-1.0	-51.57	299.71	3.57	-48.00
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004832475	0	37	-1.0	-51.72	309.71	4.67	-47.05
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832476	0	40	-1.0	-49.09	335.95	3.07	-46.02
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004832477	0	34	-1.0	-52.37	304.81	3.78	-48.59
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004832478	0	38	-1.0	-54.76	318.18	3.93	-50.83
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)CCC1	REAL250004832479	0	38	-1.0	-53.77	318.33	5.19	-48.58
CCC(C)OCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832480	0	40	-1.0	-53.51	339.53	4.43	-49.08
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004832481	0	37	-1.0	-51.64	311.04	4.60	-47.04
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004832482	0	35	-1.0	-48.05	299.82	1.86	-46.19
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004832483	0	40	-1.0	-52.64	326.38	5.23	-47.41
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004832484	0	40	-1.0	-53.72	332.79	4.01	-49.71
C#CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832485	0	38	-1.0	-49.98	334.20	5.51	-44.47
COCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)CC1	REAL250004832486	0	38	-1.0	-55.51	323.65	3.96	-51.55
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)OC=N1	REAL250004832487	0	33	-1.0	-51.76	296.75	0.24	-51.52
C#CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832488	0	36	-1.0	-48.93	325.23	3.25	-45.68
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004832489	0	40	-1.0	-52.15	327.61	5.16	-46.99
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004832490	0	32	-1.0	-47.18	291.58	3.08	-44.10
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832491	0	42	-1.0	-52.72	334.51	4.84	-47.88
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004832492	0	36	-1.0	-53.10	308.74	2.84	-50.26
CC#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832493	0	38	-1.0	-52.52	334.52	5.69	-46.83
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004832494	0	38	-1.0	-48.92	316.05	2.53	-46.39
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004832495	0	38	-1.0	-51.81	317.55	5.11	-46.70
COC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)CCC1	REAL250004832496	0	38	-1.0	-51.45	319.31	2.75	-48.70
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832497	0	34	-1.0	-48.09	302.60	0.34	-47.75
COC(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832498	0	40	-1.0	-51.50	338.63	3.28	-48.22
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832499	0	42	-1.0	-50.76	336.80	5.12	-45.64
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832500	0	35	-1.0	-51.68	312.70	4.73	-46.95
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004832501	0	37	-1.0	-50.27	314.97	4.67	-45.60
CCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832502	0	39	-1.0	-49.91	320.37	4.66	-45.25
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004832503	0	34	-1.0	-52.33	295.93	4.12	-48.21
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)=CO1	REAL250004832504	0	34	-1.0	-55.63	304.87	3.86	-51.77
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004832505	0	34	-1.0	-57.93	303.00	2.10	-55.83
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004832506	0	38	-1.0	-51.27	319.11	2.78	-48.49
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004832507	0	36	-1.0	-48.20	306.53	4.02	-44.18
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004832508	0	34	-1.0	-51.66	304.79	3.60	-48.06
COC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C)C(C)C	REAL250004832509	0	40	-1.0	-52.59	335.87	4.01	-48.58
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004832510	0	37	-1.0	-50.59	313.07	4.63	-45.96
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004832511	0	34	-1.0	-52.31	295.85	4.13	-48.18
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832512	0	38	-1.0	-59.26	330.12	4.13	-55.13
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004832513	0	32	-1.0	-51.97	292.51	2.97	-49.00
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004832514	0	37	-1.0	-53.41	314.09	4.64	-48.77
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004832515	0	34	-1.0	-50.06	297.09	3.99	-46.07
CCCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832516	0	42	-1.0	-51.02	345.73	5.49	-45.53
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004832517	0	33	-1.0	-45.95	295.63	1.81	-44.14
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832518	0	40	-1.0	-53.18	326.45	3.76	-49.42
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004832519	0	30	-1.0	-53.29	288.13	2.01	-51.28
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004832520	0	37	-1.0	-42.08	316.37	4.08	-38.00
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832521	0	40	-1.0	-55.08	329.04	3.72	-51.36
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004832522	0	33	-1.0	-49.06	298.07	3.70	-45.36
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832523	0	37	-1.0	-53.97	315.46	4.73	-49.24
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004832524	0	36	-1.0	-53.13	311.17	2.09	-51.04
COC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C)C1CC1	REAL250004832525	0	38	-1.0	-54.12	324.28	4.20	-49.92
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004832526	0	38	-1.0	-50.29	318.39	2.69	-47.60
CSC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)CC1	REAL250004832527	0	35	-1.0	-51.43	317.63	4.59	-46.84
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832528	0	42	-1.0	-50.27	342.71	5.38	-44.89
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004832529	0	40	-1.0	-52.04	330.93	5.05	-46.99
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004832530	0	31	-1.0	-50.60	288.23	2.28	-48.32
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004832531	0	33	-1.0	-53.23	300.42	1.09	-52.14
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832532	0	37	-1.0	-52.59	317.22	4.89	-47.70
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004832533	0	31	-1.0	-49.51	287.42	3.60	-45.91
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004832534	0	42	-1.0	-50.30	345.97	5.50	-44.80
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004832535	0	30	-1.0	-55.51	286.67	2.41	-53.10
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832536	0	36	-1.0	-55.43	324.26	4.17	-51.26
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832537	0	37	-1.0	-52.03	315.20	4.68	-47.35
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832538	0	37	-1.0	-50.93	313.11	4.27	-46.66
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004832539	0	35	-1.0	-51.56	319.15	4.79	-46.77
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004832540	0	38	-1.0	-52.96	326.79	5.75	-47.21
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832541	0	40	-1.0	-51.71	333.51	4.96	-46.75
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832542	0	37	-1.0	-52.63	317.30	4.89	-47.74
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004832543	0	34	-1.0	-53.68	306.27	3.95	-49.73
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004832544	0	35	-1.0	-58.10	311.99	4.25	-53.85
CCCC(OC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832545	0	40	-1.0	-52.03	339.81	4.22	-47.81
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004832546	0	34	-1.0	-61.78	305.54	2.72	-59.06
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832547	0	40	-1.0	-52.41	337.32	5.73	-46.68
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004832548	0	30	-1.0	-51.75	287.82	2.12	-49.63
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004832549	0	40	-1.0	-50.27	338.52	5.78	-44.49
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004832550	0	37	-1.0	-50.95	316.28	4.88	-46.07
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004832551	0	33	-1.0	-55.86	301.03	1.25	-54.61
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004832552	0	34	-1.0	-53.80	300.69	4.58	-49.22
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832553	0	38	-1.0	-50.24	327.81	4.96	-45.28
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004832554	0	37	-1.0	-50.33	323.43	4.78	-45.55
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004832555	0	40	-1.0	-52.46	328.00	5.11	-47.35
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004832556	0	40	-1.0	-51.28	330.77	5.30	-45.98
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004832557	0	33	-1.0	-46.13	303.41	3.81	-42.32
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004832558	0	35	-1.0	-52.84	305.56	4.99	-47.85
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004832559	0	35	-1.0	-52.09	309.52	4.72	-47.37
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004832560	0	34	-1.0	-56.36	298.82	4.23	-52.13
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832561	0	40	-1.0	-50.31	330.86	4.79	-45.52
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004832562	0	31	-1.0	-49.90	279.77	3.56	-46.34
COC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)CC1	REAL250004832563	0	35	-1.0	-51.59	305.29	2.44	-49.15
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004832564	0	36	-1.0	-48.54	309.62	3.71	-44.83
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004832565	0	37	-1.0	-47.70	312.74	4.55	-43.15
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004832566	0	37	-1.0	-50.59	327.76	4.73	-45.86
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004832567	0	34	-1.0	-48.16	297.52	4.28	-43.88
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004832568	0	36	-1.0	-53.78	310.89	2.65	-51.13
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832569	0	42	-1.0	-52.31	340.07	5.12	-47.19
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004832570	0	38	-1.0	-51.38	315.00	5.29	-46.09
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004832571	0	40	-1.0	-51.37	326.42	4.99	-46.38
CCCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832572	0	37	-1.0	-52.40	320.23	4.81	-47.59
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832573	0	34	-1.0	-55.11	303.14	3.62	-51.49
COC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)C1	REAL250004832574	0	38	-1.0	-51.21	322.69	3.00	-48.21
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004832575	0	33	-1.0	-45.51	290.40	3.43	-42.08
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004832576	0	33	-1.0	-49.36	296.35	-0.75	-50.11
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004832577	0	36	-1.0	-50.90	310.65	2.79	-48.11
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004832578	0	38	-1.0	-51.89	318.24	5.28	-46.61
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004832579	0	38	-1.0	-51.74	321.67	5.41	-46.33
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832580	0	33	-1.0	-48.70	298.17	2.98	-45.72
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004832581	0	34	-1.0	-55.32	302.42	3.91	-51.41
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832582	0	40	-1.0	-54.95	332.22	4.01	-50.94
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004832583	0	32	-1.0	-56.09	292.56	2.06	-54.03
COCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832584	0	35	-1.0	-53.56	311.00	2.31	-51.25
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832585	0	33	-1.0	-56.94	297.40	2.85	-54.09
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004832586	0	32	-1.0	-54.77	295.36	0.64	-54.13
CC1=COC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)=C1	REAL250004832587	0	34	-1.0	-55.06	306.01	3.65	-51.41
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)NC=N1	REAL250004832588	0	34	-1.0	-52.40	300.80	2.98	-49.42
CCCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832589	0	42	-1.0	-50.51	340.22	5.97	-44.54
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832590	0	40	-1.0	-48.13	325.77	4.86	-43.27
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004832591	0	35	-1.0	-53.81	308.98	3.66	-50.15
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004832592	0	38	-1.0	-54.98	319.38	3.82	-51.16
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004832593	0	38	-1.0	-52.26	318.61	5.59	-46.67
C#CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832594	0	33	-1.0	-52.46	314.22	4.51	-47.95
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004832595	0	32	-1.0	-61.44	293.14	2.36	-59.08
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004832596	0	33	-1.0	-49.33	298.99	3.04	-46.29
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004832597	0	38	-1.0	-54.57	318.50	5.32	-49.25
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004832598	0	38	-1.0	-51.56	319.43	4.96	-46.60
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832599	0	40	-1.0	-49.02	335.46	5.23	-43.79
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004832600	0	31	-1.0	-48.56	290.52	3.07	-45.49
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004832601	0	38	-1.0	-51.47	319.10	4.96	-46.51
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832602	0	37	-1.0	-51.31	323.53	0.98	-50.33
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004832603	0	40	-1.0	-50.56	333.37	5.36	-45.20
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004832604	0	34	-1.0	-50.96	295.97	4.09	-46.87
COC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)CC1	REAL250004832605	0	38	-1.0	-52.98	325.54	2.95	-50.03
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004832606	0	34	-1.0	-52.55	301.07	4.32	-48.23
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004832607	0	36	-1.0	-45.90	309.34	3.96	-41.94
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004832608	0	36	-1.0	-54.16	310.00	3.81	-50.35
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004832609	0	37	-1.0	-49.06	318.50	4.81	-44.25
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832610	0	40	-1.0	-50.27	341.34	5.44	-44.83
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004832611	0	32	-1.0	-46.48	295.55	3.87	-42.61
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004832612	0	32	-1.0	-58.77	290.06	3.77	-55.00
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832613	0	37	-1.0	-49.95	319.84	4.66	-45.29
CCC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C)C(C)C	REAL250004832614	0	42	-1.0	-49.27	334.33	5.79	-43.48
CC(=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C)C(C)C	REAL250004832615	0	40	-1.0	-52.24	332.03	5.17	-47.07
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C)=C1CC1	REAL250004832616	0	35	-1.0	-54.20	308.94	5.00	-49.20
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004832617	0	34	-1.0	-51.92	295.96	4.13	-47.79
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832618	0	33	-1.0	-49.15	292.02	3.47	-45.68
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004832619	0	40	-1.0	-53.15	324.66	4.93	-48.22
CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)CCO1	REAL250004832620	0	36	-1.0	-52.15	308.57	3.30	-48.85
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004832621	0	34	-1.0	-50.97	301.59	-0.50	-51.47
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004832622	0	31	-1.0	-55.72	280.71	3.50	-52.22
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004832623	0	32	-1.0	-51.44	294.37	1.82	-49.62
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832624	0	40	-1.0	-50.36	337.21	5.41	-44.95
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004832625	0	35	-1.0	-52.94	309.47	4.86	-48.08
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004832626	0	37	-1.0	-49.43	323.92	5.03	-44.40
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004832627	0	33	-1.0	-49.35	296.33	-0.73	-50.08
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004832628	0	33	-1.0	-49.39	296.33	-0.74	-50.13
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832629	0	38	-1.0	-54.13	325.27	5.57	-48.56
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004832630	0	38	-1.0	-48.39	329.93	3.47	-44.92
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004832631	0	37	-1.0	-48.83	313.75	4.52	-44.31
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004832632	0	34	-1.0	-52.33	295.93	4.12	-48.21
CCC(CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C)OC	REAL250004832633	0	40	-1.0	-51.43	332.50	3.86	-47.57
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004832634	0	40	-1.0	-52.90	334.96	5.50	-47.40
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004832635	0	36	-1.0	-54.57	308.09	2.62	-51.95
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004832636	0	38	-1.0	-51.22	317.94	5.08	-46.14
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004832637	0	36	-1.0	-50.66	314.68	3.80	-46.86
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004832638	0	37	-1.0	-43.73	321.36	4.07	-39.66
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004832639	0	37	-1.0	-51.74	317.03	4.59	-47.15
CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832640	0	34	-1.0	-51.54	308.45	3.99	-47.55
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004832641	0	38	-1.0	-55.51	319.97	3.98	-51.53
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004832642	0	38	-1.0	-51.87	317.71	5.33	-46.54
CCC=CC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832643	0	38	-1.0	-52.85	333.90	5.47	-47.38
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004832644	0	38	-1.0	-51.12	319.96	5.18	-45.94
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004832645	0	34	-1.0	-50.25	301.69	2.26	-47.99
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004832646	0	35	-1.0	-55.30	309.60	4.74	-50.56
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004832647	0	36	-1.0	-52.67	308.74	2.85	-49.82
C=CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)CCC1	REAL250004832648	0	38	-1.0	-53.40	318.98	5.26	-48.14
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004832649	0	38	-1.0	-53.91	322.69	5.26	-48.65
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004832650	0	32	-1.0	-51.15	291.17	3.05	-48.10
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832651	0	34	-1.0	-53.04	296.98	2.63	-50.41
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004832652	0	38	-1.0	-52.21	316.91	5.19	-47.02
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004832653	0	31	-1.0	-49.58	286.05	3.67	-45.91
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004832654	0	31	-1.0	-49.52	287.55	3.60	-45.92
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004832655	0	38	-1.0	-54.52	323.84	5.31	-49.21
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004832656	0	34	-1.0	-56.61	302.28	3.89	-52.72
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004832657	0	37	-1.0	-49.96	317.05	4.73	-45.23
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004832658	0	36	-1.0	-50.19	306.96	2.53	-47.66
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004832659	0	37	-1.0	-53.43	313.99	4.82	-48.61
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004832660	0	38	-1.0	-51.05	314.69	2.60	-48.45
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004832661	0	33	-1.0	-55.38	299.01	4.52	-50.86
C#CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832662	0	33	-1.0	-54.84	304.28	3.42	-51.42
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250004832663	0	33	-1.0	-53.28	297.31	4.57	-48.71
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004832664	0	32	-1.0	-49.23	288.86	-0.62	-49.85
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004832665	0	38	-1.0	-52.90	325.91	5.38	-47.52
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)O1	REAL250004832666	0	33	-1.0	-52.20	300.79	0.41	-51.79
O=C([N-]S(=O)(=O)C1=CC=CC2=NSN=C21)C1CC1	REAL250004832667	0	26	-1.0	-57.44	260.19	-0.04	-57.48
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004832668	0	31	-1.0	-55.42	287.90	0.55	-54.87
O=C([N-]S(=O)(=O)C1=CC=CC2=NSN=C21)C1CCC1	REAL250004832669	0	29	-1.0	-57.44	276.40	0.46	-56.98
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004832670	0	29	-1.0	-58.37	279.37	0.48	-57.89
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004832671	0	29	-1.0	-58.22	281.56	0.63	-57.59
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004832672	0	31	-1.0	-56.26	288.34	0.48	-55.78
CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004832673	0	22	-1.0	-55.17	229.38	-1.64	-56.81
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004832674	0	31	-1.0	-56.49	290.10	0.37	-56.12
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004832675	0	28	-1.0	-55.78	270.22	-0.16	-55.94
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004832676	0	31	-1.0	-55.83	292.67	0.72	-55.11
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004832677	0	28	-1.0	-55.82	271.17	-0.06	-55.88
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004832678	0	29	-1.0	-56.38	280.61	0.72	-55.66
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004832679	0	29	-1.0	-55.38	283.98	0.50	-54.88
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004832680	0	29	-1.0	-58.34	284.35	0.55	-57.79
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004832681	0	29	-1.0	-59.41	280.11	0.55	-58.86
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC3=NSN=C32)CC1	REAL250004832682	0	29	-1.0	-57.84	279.89	0.63	-57.21
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004832683	0	29	-1.0	-58.20	281.57	0.63	-57.57
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004832684	0	29	-1.0	-58.21	281.57	0.63	-57.58
CCC(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004832685	0	25	-1.0	-55.28	249.67	-0.82	-56.10
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004832686	0	29	-1.0	-58.20	281.57	0.63	-57.57
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)S1	REAL250004832687	0	30	-1.0	-49.32	281.51	-2.40	-51.72
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)S1	REAL250004832688	0	25	-1.0	-50.86	260.90	-1.91	-52.77
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)S1	REAL250004832689	0	23	-1.0	-53.30	248.35	-2.23	-55.53
CC1=NN=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)S1	REAL250004832690	0	27	-1.0	-53.14	280.88	-0.84	-53.98
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)S1	REAL250004832691	0	26	-1.0	-53.73	265.72	-0.13	-53.86
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC(C)C)S1	REAL250004832692	0	28	-1.0	-48.74	266.30	-1.15	-49.89
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)S1	REAL250004832693	0	32	-1.0	-49.87	290.46	0.01	-49.86
CCCCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832694	0	31	-1.0	-48.67	292.58	-0.20	-48.87
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)S1	REAL250004832695	0	23	-1.0	-51.98	257.09	-1.27	-53.25
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)S1	REAL250004832696	0	26	-1.0	-52.53	266.67	-1.43	-53.96
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)S1	REAL250004832697	0	30	-1.0	-50.45	283.66	0.01	-50.44
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)S1	REAL250004832698	0	23	-1.0	-52.36	248.66	-2.24	-54.60
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCC2)S1	REAL250004832699	0	26	-1.0	-50.41	254.44	-1.26	-51.67
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCCC2)S1	REAL250004832700	0	29	-1.0	-49.87	272.66	-0.64	-50.51
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)S1	REAL250004832701	0	29	-1.0	-52.74	281.97	0.55	-52.19
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)S1	REAL250004832702	0	23	-1.0	-51.33	257.12	-1.20	-52.53
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)S1	REAL250004832703	0	31	-1.0	-47.65	281.27	-0.63	-48.28
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2)S1	REAL250004832704	0	28	-1.0	-58.02	283.37	-1.42	-59.44
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2)S1	REAL250004832705	0	29	-1.0	-53.85	287.33	0.54	-53.31
CCOCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832706	0	26	-1.0	-51.02	262.66	-2.18	-53.20
CC(C)=CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832707	0	26	-1.0	-51.31	257.58	-1.22	-52.53
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC(C)C)S1	REAL250004832708	0	31	-1.0	-48.88	288.64	-0.46	-49.34
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)S1	REAL250004832709	0	26	-1.0	-52.45	270.33	-2.45	-54.90
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)S1	REAL250004832710	0	30	-1.0	-49.61	282.10	-0.10	-49.71
CC1=NN=C(S(=O)(=O)[N-]C(=O)CSCC#N)S1	REAL250004832711	0	24	-1.0	-52.16	271.95	-1.46	-53.62
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)S1	REAL250004832712	0	27	-1.0	-52.54	270.00	-0.28	-52.82
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832713	0	27	-1.0	-45.57	277.58	-5.42	-50.99
CSC(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832714	0	26	-1.0	-51.20	269.69	-1.52	-52.72
CCSCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832715	0	29	-1.0	-46.95	294.28	-0.40	-47.35
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2COCCO2)S1	REAL250004832716	0	28	-1.0	-50.23	273.20	-3.13	-53.36
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)S1	REAL250004832717	0	28	-1.0	-47.32	282.20	-0.84	-48.16
COCCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832718	0	29	-1.0	-50.21	283.25	-2.69	-52.90
CCOC(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832719	0	29	-1.0	-51.72	282.88	-1.48	-53.20
CCOCCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832720	0	32	-1.0	-50.25	305.11	-1.72	-51.97
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCOC(C)C)S1	REAL250004832721	0	32	-1.0	-47.30	303.88	-1.74	-49.04
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832722	0	27	-1.0	-57.53	271.28	-1.66	-59.19
CC1=NN=C(S(=O)(=O)[N-]C(=O)COCC2CC2)S1	REAL250004832723	0	30	-1.0	-51.02	294.54	-0.60	-51.62
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)S1	REAL250004832724	0	29	-1.0	-53.55	287.12	0.55	-53.00
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)S1	REAL250004832725	0	32	-1.0	-49.37	291.49	0.10	-49.27
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC2C)S1	REAL250004832726	0	26	-1.0	-51.02	259.98	-1.07	-52.09
CCC(CC)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832727	0	31	-1.0	-48.69	282.61	0.05	-48.64
CCCCCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832728	0	34	-1.0	-48.57	314.08	0.59	-47.98
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832729	0	29	-1.0	-55.83	288.89	-4.21	-60.04
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)S1	REAL250004832730	0	30	-1.0	-54.23	284.39	-1.47	-55.70
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832731	0	30	-1.0	-49.05	294.17	-1.84	-50.89
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)S1	REAL250004832732	0	27	-1.0	-45.02	272.30	-1.47	-46.49
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832733	0	29	-1.0	-48.24	287.30	-4.00	-52.24
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)O1	REAL250004832734	0	26	-1.0	-54.31	270.26	-1.41	-55.72
C=CCSCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832735	0	27	-1.0	-49.80	285.42	-0.64	-50.44
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)S1	REAL250004832736	0	26	-1.0	-54.20	266.24	-1.55	-55.75
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832737	0	29	-1.0	-56.26	285.94	-2.44	-58.70
CC1=NN=C(S(=O)(=O)[N-]C(=O)CSC(C)C)S1	REAL250004832738	0	29	-1.0	-50.09	290.88	-0.57	-50.66
CSCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832739	0	23	-1.0	-49.59	251.14	-2.09	-51.68
CCC(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832740	0	28	-1.0	-49.62	266.75	-1.22	-50.84
CSCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832741	0	26	-1.0	-46.79	272.82	-1.28	-48.07
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)S1	REAL250004832742	0	28	-1.0	-49.89	268.51	-1.33	-51.22
CCCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832743	0	28	-1.0	-48.73	271.08	-0.98	-49.71
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2CC2)S1	REAL250004832744	0	26	-1.0	-49.04	259.23	-0.99	-50.03
CCCSCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832745	0	29	-1.0	-49.71	294.11	-0.40	-50.11
CC(=CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1)C1CC1	REAL250004832746	0	30	-1.0	-51.03	285.89	0.23	-50.80
CC1=NN=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)S1	REAL250004832747	0	30	-1.0	-52.46	283.72	0.08	-52.38
COC(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832748	0	26	-1.0	-51.47	261.03	-2.44	-53.91
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832749	0	32	-1.0	-52.00	299.35	-0.82	-52.82
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832750	0	32	-1.0	-50.49	300.75	0.33	-50.16
CC1=NN=C(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)S1	REAL250004832751	0	25	-1.0	-63.88	269.61	-5.48	-69.36
COC(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832752	0	26	-1.0	-51.47	261.03	-2.44	-53.91
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)S1	REAL250004832753	0	32	-1.0	-48.59	295.97	0.30	-48.29
CC1=NN=C(S(=O)(=O)[N-]C(=O)COC(C)C)S1	REAL250004832754	0	29	-1.0	-51.28	282.93	-1.44	-52.72
C=CCCOCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832755	0	30	-1.0	-50.59	296.97	-0.81	-51.40
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)S1	REAL250004832756	0	27	-1.0	-46.95	268.65	-4.94	-51.89
CCCOCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832757	0	29	-1.0	-50.88	284.16	-1.38	-52.26
COCCCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832758	0	32	-1.0	-48.39	304.75	-1.91	-50.30
CCC(OC)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832759	0	29	-1.0	-51.65	277.69	-1.75	-53.40
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)S1	REAL250004832760	0	26	-1.0	-47.08	264.86	-1.98	-49.06
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832761	0	31	-1.0	-50.55	282.74	-0.84	-51.39
COC(C)CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832762	0	29	-1.0	-51.30	280.89	-1.90	-53.20
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832763	0	34	-1.0	-48.54	306.04	0.27	-48.27
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)S1	REAL250004832764	0	30	-1.0	-47.98	281.27	-2.37	-50.35
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)S1	REAL250004832765	0	22	-1.0	-56.12	251.63	-3.33	-59.45
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832766	0	29	-1.0	-51.84	279.09	-0.34	-52.18
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)S1	REAL250004832767	0	25	-1.0	-55.42	262.75	-4.87	-60.29
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)S1	REAL250004832768	0	32	-1.0	-50.82	290.68	-0.14	-50.96
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)S1	REAL250004832769	0	22	-1.0	-54.92	243.18	-5.72	-60.64
COCC(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832770	0	29	-1.0	-47.24	281.46	-2.76	-50.00
C=CCOCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832771	0	27	-1.0	-51.12	275.56	-1.60	-52.72
CCCCOCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832772	0	32	-1.0	-50.82	305.65	-0.59	-51.41
CSCC(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832773	0	29	-1.0	-47.14	291.22	-0.72	-47.86
C=CCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832774	0	26	-1.0	-48.31	262.39	-1.20	-49.51
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC2CC2)S1	REAL250004832775	0	29	-1.0	-48.38	281.40	-0.20	-48.58
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)S1	REAL250004832776	0	31	-1.0	-49.02	282.64	-0.66	-49.68
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)S1	REAL250004832777	0	34	-1.0	-48.38	294.56	-0.30	-48.68
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832778	0	29	-1.0	-52.77	274.53	-1.99	-54.76
CCCC(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832779	0	31	-1.0	-49.64	288.25	-0.47	-50.11
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)S1	REAL250004832780	0	34	-1.0	-49.06	304.81	-0.07	-49.13
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)S1	REAL250004832781	0	27	-1.0	-49.47	263.83	-0.75	-50.22
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)S1	REAL250004832782	0	30	-1.0	-48.56	282.66	-2.46	-51.02
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2CCC2)S1	REAL250004832783	0	29	-1.0	-49.27	276.20	-0.46	-49.73
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832784	0	34	-1.0	-47.78	295.50	-0.15	-47.93
CCC=CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832785	0	26	-1.0	-50.91	262.76	-1.15	-52.06
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)S1	REAL250004832786	0	28	-1.0	-50.67	277.18	-1.22	-51.89
CCC1(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)CC1	REAL250004832787	0	29	-1.0	-51.73	281.14	-0.56	-52.29
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)S1	REAL250004832788	0	32	-1.0	-48.67	298.02	0.32	-48.35
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=COCC2)S1	REAL250004832789	0	25	-1.0	-51.44	255.84	-2.65	-54.09
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)S1	REAL250004832790	0	29	-1.0	-49.72	278.14	-0.43	-50.15
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)S1	REAL250004832791	0	28	-1.0	-57.07	277.81	-1.35	-58.42
CCC1(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)CCC1	REAL250004832792	0	32	-1.0	-51.72	292.03	-0.23	-51.95
CCOCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832793	0	29	-1.0	-46.91	283.61	-2.48	-49.39
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)S1	REAL250004832794	0	29	-1.0	-51.26	273.33	-0.70	-51.96
C=CCCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832795	0	29	-1.0	-48.57	283.89	-0.41	-48.98
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)S1	REAL250004832796	0	26	-1.0	-44.65	268.27	-1.07	-45.72
CCCC1(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)CC1	REAL250004832797	0	32	-1.0	-52.06	302.69	0.20	-51.86
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)S1	REAL250004832798	0	27	-1.0	-52.68	266.35	-0.64	-53.32
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)S1	REAL250004832799	0	27	-1.0	-58.38	275.10	-0.62	-59.00
CC1=NN=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)S1	REAL250004832800	0	27	-1.0	-52.61	267.47	-0.52	-53.13
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)S1	REAL250004832801	0	30	-1.0	-53.20	282.78	-2.36	-55.56
CCC1(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)COC1	REAL250004832802	0	30	-1.0	-51.91	283.50	-2.62	-54.53
COCC(C)CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832803	0	32	-1.0	-49.67	299.25	-2.04	-51.71
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)S1	REAL250004832804	0	28	-1.0	-50.46	282.92	-1.32	-51.78
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)S1	REAL250004832805	0	28	-1.0	-49.69	277.20	-1.27	-50.96
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832806	0	32	-1.0	-50.39	292.49	0.11	-50.28
CC=C(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832807	0	26	-1.0	-52.18	258.51	-1.15	-53.33
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)S1	REAL250004832808	0	30	-1.0	-51.34	286.12	0.19	-51.15
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832809	0	34	-1.0	-49.20	302.56	0.11	-49.09
CCC(=CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1)CC	REAL250004832810	0	32	-1.0	-50.63	297.85	0.28	-50.35
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2)S1	REAL250004832811	0	28	-1.0	-50.99	282.35	-1.27	-52.26
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)S1	REAL250004832812	0	32	-1.0	-51.63	292.53	-0.06	-51.69
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCSC2)S1	REAL250004832813	0	27	-1.0	-45.45	271.13	-0.93	-46.38
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)S1	REAL250004832814	0	29	-1.0	-50.24	274.55	-0.64	-50.88
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)S1	REAL250004832815	0	26	-1.0	-50.60	258.51	-1.08	-51.68
CSC=CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832816	0	24	-1.0	-50.12	263.74	-1.61	-51.73
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)S1	REAL250004832817	0	29	-1.0	-50.64	275.20	-0.53	-51.17
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)S1	REAL250004832818	0	28	-1.0	-57.07	283.21	-1.38	-58.45
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832819	0	32	-1.0	-47.72	300.11	-2.13	-49.85
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)S1	REAL250004832820	0	26	-1.0	-50.79	269.05	-1.41	-52.20
CSC(C)CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832821	0	29	-1.0	-51.77	288.64	-0.71	-52.48
CCC(SC)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832822	0	29	-1.0	-51.48	287.96	-0.59	-52.07
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)S1	REAL250004832823	0	30	-1.0	-52.71	282.32	-1.14	-53.85
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)S1	REAL250004832824	0	30	-1.0	-52.97	284.57	0.08	-52.89
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832825	0	32	-1.0	-51.69	303.70	-0.63	-52.32
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)S1	REAL250004832826	0	29	-1.0	-50.40	275.41	-0.54	-50.94
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)S1	REAL250004832827	0	27	-1.0	-46.18	265.53	-3.41	-49.59
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)S1	REAL250004832828	0	32	-1.0	-50.86	287.15	-0.14	-51.00
CC1=NN=C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)S1	REAL250004832829	0	32	-1.0	-51.85	296.96	-1.05	-52.90
C#CCCCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832830	0	30	-1.0	-48.79	298.36	0.32	-48.47
COCC1(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)CC1	REAL250004832831	0	30	-1.0	-54.04	289.16	-1.31	-55.35
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)S1	REAL250004832832	0	25	-1.0	-50.89	261.03	-4.92	-55.81
C#CCOCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832833	0	28	-1.0	-48.06	289.39	-1.94	-50.00
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)S1	REAL250004832834	0	32	-1.0	-50.23	292.84	0.00	-50.23
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)S1	REAL250004832835	0	24	-1.0	-45.17	255.83	-2.11	-47.28
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832836	0	34	-1.0	-51.41	298.67	-0.36	-51.77
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)S1	REAL250004832837	0	28	-1.0	-51.27	272.99	-2.32	-53.59
CC#CCCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832838	0	30	-1.0	-51.15	298.69	0.50	-50.65
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)S1	REAL250004832839	0	30	-1.0	-47.06	281.87	-2.75	-49.81
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)S1	REAL250004832840	0	30	-1.0	-50.32	281.91	-0.09	-50.41
COC1(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)CCC1	REAL250004832841	0	30	-1.0	-50.50	284.01	-2.40	-52.90
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832842	0	26	-1.0	-47.32	266.46	-4.83	-52.15
COC(C)CCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832843	0	32	-1.0	-50.30	302.79	-1.91	-52.21
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832844	0	34	-1.0	-49.18	300.67	-0.03	-49.21
C#CCCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832845	0	27	-1.0	-50.18	276.86	-0.46	-50.64
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)S1	REAL250004832846	0	29	-1.0	-49.10	279.22	-0.50	-49.60
CCC(C)CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832847	0	31	-1.0	-48.64	284.54	-0.49	-49.13
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)S1	REAL250004832848	0	26	-1.0	-50.76	260.20	-1.08	-51.84
CC1=NN=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)S1	REAL250004832849	0	28	-1.0	-53.07	283.35	-1.13	-54.20
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)=CO1	REAL250004832850	0	26	-1.0	-52.60	270.57	-1.41	-54.01
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)S1	REAL250004832851	0	26	-1.0	-56.26	267.38	-3.09	-59.35
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)S1	REAL250004832852	0	30	-1.0	-47.15	283.00	-2.43	-49.58
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)S1	REAL250004832853	0	28	-1.0	-47.56	270.56	-1.12	-48.68
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)S1	REAL250004832854	0	26	-1.0	-50.81	268.83	-1.58	-52.39
COC(C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1)C(C)C	REAL250004832855	0	32	-1.0	-51.60	294.50	-0.70	-52.30
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)S1	REAL250004832856	0	29	-1.0	-49.09	277.19	-0.62	-49.71
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)S1	REAL250004832857	0	26	-1.0	-50.74	260.18	-1.07	-51.81
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832858	0	30	-1.0	-57.59	294.28	-1.06	-58.65
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)S1	REAL250004832859	0	24	-1.0	-51.14	256.76	-2.21	-53.35
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)S1	REAL250004832860	0	29	-1.0	-47.68	278.15	-0.55	-48.23
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)S1	REAL250004832861	0	26	-1.0	-49.50	261.48	-1.21	-50.71
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)S1	REAL250004832862	0	26	-1.0	-51.69	273.29	-0.79	-52.48
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832863	0	34	-1.0	-49.50	309.75	0.31	-49.19
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)S1	REAL250004832864	0	25	-1.0	-42.84	259.88	-3.38	-46.22
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832865	0	32	-1.0	-51.80	290.64	-1.25	-53.05
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)S1	REAL250004832866	0	22	-1.0	-52.70	252.36	-3.20	-55.90
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)S1	REAL250004832867	0	29	-1.0	-42.03	280.55	-1.02	-43.05
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832868	0	32	-1.0	-49.40	291.12	-2.28	-51.68
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC(F)F)S1	REAL250004832869	0	25	-1.0	-47.84	262.24	-1.49	-49.33
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832870	0	29	-1.0	-52.50	279.49	-0.45	-52.95
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)S1	REAL250004832871	0	28	-1.0	-51.53	275.42	-3.03	-54.56
COC(C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1)C1CC1	REAL250004832872	0	30	-1.0	-50.36	291.09	-0.73	-51.09
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)S1	REAL250004832873	0	28	-1.0	-49.11	282.70	-1.30	-50.41
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)S1	REAL250004832874	0	28	-1.0	-46.66	278.14	-1.13	-47.79
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)S1	REAL250004832875	0	30	-1.0	-49.15	282.60	-2.39	-51.54
CSC1(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)CC1	REAL250004832876	0	27	-1.0	-49.31	282.70	-0.57	-49.88
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832877	0	34	-1.0	-48.80	306.88	0.19	-48.61
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)S1	REAL250004832878	0	32	-1.0	-50.15	295.31	-0.14	-50.29
CC1=NN=C(S(=O)(=O)[N-]C(=O)COC(F)F)S1	REAL250004832879	0	23	-1.0	-49.12	252.40	-2.78	-51.90
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)S1	REAL250004832880	0	25	-1.0	-52.11	264.68	-4.09	-56.20
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832881	0	29	-1.0	-50.58	281.59	-0.31	-50.89
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)S1	REAL250004832882	0	23	-1.0	-48.58	251.80	-1.60	-50.18
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCCC(C)C)S1	REAL250004832883	0	34	-1.0	-48.85	310.14	0.31	-48.54
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)S1	REAL250004832884	0	22	-1.0	-54.55	250.91	-2.80	-57.35
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832885	0	28	-1.0	-53.45	288.67	-0.94	-54.39
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832886	0	29	-1.0	-50.72	279.25	-0.45	-51.17
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832887	0	29	-1.0	-49.59	277.27	-0.93	-50.52
CC1=NN=C(S(=O)(=O)[N-]C(=O)CSC2CC2)S1	REAL250004832888	0	27	-1.0	-49.83	283.19	-0.39	-50.22
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)S1	REAL250004832889	0	30	-1.0	-50.89	292.48	0.51	-50.38
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832890	0	32	-1.0	-50.11	297.67	-0.23	-50.34
CCC1CC1C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832891	0	29	-1.0	-50.61	275.91	-0.30	-50.91
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)S1	REAL250004832892	0	28	-1.0	-54.54	276.17	-1.08	-55.62
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCCC#N)S1	REAL250004832893	0	26	-1.0	-52.45	270.42	-1.24	-53.69
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)S1	REAL250004832894	0	27	-1.0	-56.25	276.27	-0.90	-57.15
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832895	0	32	-1.0	-51.50	299.19	-0.99	-52.49
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)S1	REAL250004832896	0	26	-1.0	-60.52	269.78	-2.47	-62.99
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832897	0	32	-1.0	-50.45	303.09	0.47	-49.98
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)S1	REAL250004832898	0	22	-1.0	-49.40	252.07	-3.07	-52.47
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)S1	REAL250004832899	0	32	-1.0	-48.52	302.90	0.58	-47.94
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2CC2C)S1	REAL250004832900	0	29	-1.0	-49.04	278.57	-0.35	-49.39
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)S1	REAL250004832901	0	25	-1.0	-56.01	265.28	-3.95	-59.96
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)S1	REAL250004832902	0	26	-1.0	-50.37	265.06	-0.62	-50.99
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832903	0	30	-1.0	-48.79	291.97	-0.24	-49.03
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)S1	REAL250004832904	0	27	-1.0	-47.81	268.48	-3.22	-51.03
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)S1	REAL250004832905	0	29	-1.0	-49.21	287.78	-0.42	-49.63
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)S1	REAL250004832906	0	32	-1.0	-50.40	292.26	-0.08	-50.48
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)S1	REAL250004832907	0	27	-1.0	-56.41	278.45	-2.52	-58.93
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)S1	REAL250004832908	0	32	-1.0	-49.55	295.14	0.12	-49.43
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])S1	REAL250004832909	0	25	-1.0	-45.15	267.77	-1.39	-46.54
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)S1	REAL250004832910	0	31	-1.0	-50.69	285.01	0.22	-50.47
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)S1	REAL250004832911	0	27	-1.0	-51.63	271.04	-0.27	-51.90
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)S1	REAL250004832912	0	26	-1.0	-49.16	269.41	-0.89	-50.05
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)S1	REAL250004832913	0	27	-1.0	-51.62	273.77	-0.45	-52.07
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)S1	REAL250004832914	0	26	-1.0	-54.37	263.20	-0.97	-55.34
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832915	0	32	-1.0	-49.12	293.35	-0.38	-49.50
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)S1	REAL250004832916	0	23	-1.0	-49.27	245.47	-1.70	-50.97
COC1(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)CC1	REAL250004832917	0	27	-1.0	-49.46	269.14	-2.56	-52.02
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)S1	REAL250004832918	0	28	-1.0	-47.99	275.12	-1.52	-49.51
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)S1	REAL250004832919	0	29	-1.0	-46.05	277.10	-0.64	-46.69
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCCCC#N)S1	REAL250004832920	0	29	-1.0	-50.12	291.94	-0.46	-50.58
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)S1	REAL250004832921	0	26	-1.0	-54.10	262.70	-0.68	-54.78
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)S1	REAL250004832922	0	28	-1.0	-48.84	274.83	-2.49	-51.33
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832923	0	34	-1.0	-50.78	304.24	-0.07	-50.85
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)S1	REAL250004832924	0	30	-1.0	-50.49	281.57	0.07	-50.42
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)S1	REAL250004832925	0	32	-1.0	-50.83	293.10	-0.28	-51.11
CCCC=CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832926	0	29	-1.0	-50.58	284.26	-0.37	-50.95
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832927	0	26	-1.0	-52.86	267.52	-1.55	-54.41
COCC(OC)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832928	0	30	-1.0	-49.73	291.53	-2.98	-52.71
COC1CC(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)C1	REAL250004832929	0	30	-1.0	-52.22	288.27	-2.28	-54.50
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)CF)S1	REAL250004832930	0	25	-1.0	-44.70	254.42	-1.75	-46.45
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)S1	REAL250004832931	0	25	-1.0	-47.12	260.68	-5.93	-53.05
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)S1	REAL250004832932	0	28	-1.0	-49.37	274.67	-2.39	-51.76
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)S1	REAL250004832933	0	30	-1.0	-50.08	282.51	0.10	-49.98
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)S1	REAL250004832934	0	30	-1.0	-49.78	287.38	0.14	-49.64
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C)S1	REAL250004832935	0	25	-1.0	-46.22	262.40	-2.18	-48.40
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)S1	REAL250004832936	0	26	-1.0	-54.07	266.63	-1.25	-55.32
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832937	0	32	-1.0	-52.93	296.39	-1.07	-54.00
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)S1	REAL250004832938	0	24	-1.0	-55.92	256.80	-3.12	-59.04
COCC=CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832939	0	27	-1.0	-51.50	275.03	-2.87	-54.37
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)S1	REAL250004832940	0	24	-1.0	-44.85	269.47	-1.72	-46.57
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832941	0	25	-1.0	-56.60	261.65	-2.33	-58.93
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)S1	REAL250004832942	0	24	-1.0	-53.79	259.60	-4.55	-58.34
CC1=COC(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)=C1	REAL250004832943	0	26	-1.0	-53.55	270.24	-1.54	-55.09
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)S1	REAL250004832944	0	26	-1.0	-50.04	265.05	-2.18	-52.22
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832945	0	34	-1.0	-48.86	304.11	0.80	-48.06
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)S1	REAL250004832946	0	31	-1.0	-52.90	303.74	1.21	-51.69
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832947	0	32	-1.0	-47.19	289.94	-0.24	-47.43
CC1=NN=C(S(=O)(=O)[N-]C(=O)COC2CC2)S1	REAL250004832948	0	27	-1.0	-51.90	273.02	-1.39	-53.29
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)S1	REAL250004832949	0	30	-1.0	-52.94	285.01	-1.28	-54.22
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)S1	REAL250004832950	0	30	-1.0	-50.74	282.97	0.46	-50.28
C#CCSCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832951	0	25	-1.0	-51.07	278.39	-0.67	-51.74
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)S1	REAL250004832952	0	24	-1.0	-59.65	257.40	-2.83	-62.48
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)S1	REAL250004832953	0	25	-1.0	-49.04	263.07	-2.14	-51.18
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)S1	REAL250004832954	0	30	-1.0	-52.76	284.05	0.04	-52.72
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)S1	REAL250004832955	0	30	-1.0	-49.70	283.75	-0.23	-49.93
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832956	0	32	-1.0	-48.19	299.63	0.08	-48.11
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)S1	REAL250004832957	0	23	-1.0	-48.13	254.78	-2.11	-50.24
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)S1	REAL250004832958	0	30	-1.0	-50.18	283.05	-0.21	-50.39
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832959	0	29	-1.0	-50.40	287.70	-4.21	-54.61
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)S1	REAL250004832960	0	32	-1.0	-48.59	297.75	0.16	-48.43
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCC2F)S1	REAL250004832961	0	26	-1.0	-53.82	260.58	-1.19	-55.01
COC1(CC(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)CC1	REAL250004832962	0	30	-1.0	-50.42	288.42	-2.25	-52.67
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)S1	REAL250004832963	0	26	-1.0	-52.84	266.83	-0.94	-53.78
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)S1	REAL250004832964	0	28	-1.0	-45.04	273.51	-1.24	-46.28
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)S1	REAL250004832965	0	28	-1.0	-52.31	274.15	-1.26	-53.57
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)S1	REAL250004832966	0	29	-1.0	-47.68	282.84	-0.37	-48.05
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832967	0	32	-1.0	-48.89	305.24	0.24	-48.65
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)S1	REAL250004832968	0	24	-1.0	-45.30	259.60	-1.32	-46.62
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])S1	REAL250004832969	0	27	-1.0	-50.77	278.68	-1.35	-52.12
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)S1	REAL250004832970	0	24	-1.0	-56.80	255.80	-1.44	-58.24
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832971	0	29	-1.0	-48.41	284.00	-0.53	-48.94
CCC(C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1)C(C)C	REAL250004832972	0	34	-1.0	-49.01	298.96	0.59	-48.42
CC(=CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1)C(C)C	REAL250004832973	0	32	-1.0	-50.85	296.07	0.04	-50.81
CC(C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1)=C1CC1	REAL250004832974	0	27	-1.0	-52.48	273.19	-0.20	-52.68
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)S1	REAL250004832975	0	26	-1.0	-50.81	261.46	-1.14	-51.95
CCC(F)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832976	0	25	-1.0	-47.33	256.05	-1.71	-49.04
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)S1	REAL250004832977	0	32	-1.0	-51.09	289.02	-0.27	-51.36
C#CC1(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)CCCC1	REAL250004832978	0	31	-1.0	-51.89	296.27	0.28	-51.61
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)S1	REAL250004832979	0	28	-1.0	-50.96	272.95	-1.85	-52.81
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)S1	REAL250004832980	0	26	-1.0	-50.04	265.76	-5.69	-55.73
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC2F)S1	REAL250004832981	0	23	-1.0	-54.71	244.81	-1.68	-56.39
CC1=NN=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)S1	REAL250004832982	0	24	-1.0	-49.22	258.62	-3.37	-52.59
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832983	0	32	-1.0	-48.81	301.76	0.25	-48.56
CC1=NN=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)S1	REAL250004832984	0	27	-1.0	-50.99	273.85	-0.34	-51.33
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)S1	REAL250004832985	0	29	-1.0	-47.35	287.84	-0.18	-47.53
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)S1	REAL250004832986	0	25	-1.0	-48.39	260.51	-5.93	-54.32
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)S1	REAL250004832987	0	25	-1.0	-47.10	260.68	-5.94	-53.04
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832988	0	30	-1.0	-51.92	289.64	0.37	-51.55
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)S1	REAL250004832989	0	30	-1.0	-47.04	294.19	-1.71	-48.75
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)S1	REAL250004832990	0	29	-1.0	-56.99	278.01	-0.60	-57.59
CCSC(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832991	0	29	-1.0	-51.38	291.16	-0.63	-52.01
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)S1	REAL250004832992	0	28	-1.0	-46.88	277.56	-0.93	-47.81
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)S1	REAL250004832993	0	26	-1.0	-50.76	260.20	-1.08	-51.84
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)S1	REAL250004832994	0	31	-1.0	-48.08	293.00	-0.47	-48.55
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004832995	0	26	-1.0	-47.41	279.41	-0.67	-48.08
CCC(CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1)OC	REAL250004832996	0	32	-1.0	-49.90	296.67	-1.25	-51.15
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)S1	REAL250004832997	0	32	-1.0	-51.07	300.45	0.25	-50.82
CC1=NN=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)S1	REAL250004832998	0	28	-1.0	-53.44	272.24	-2.59	-56.03
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)S1	REAL250004832999	0	30	-1.0	-49.38	282.30	-0.10	-49.48
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)S1	REAL250004833000	0	28	-1.0	-48.94	278.94	-1.38	-50.32
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)S1	REAL250004833001	0	27	-1.0	-47.75	277.94	-1.54	-49.29
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)S1	REAL250004833002	0	29	-1.0	-43.29	285.53	-1.13	-44.42
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)S1	REAL250004833003	0	29	-1.0	-47.12	282.26	-0.55	-47.67
CCSCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004833004	0	26	-1.0	-49.88	272.61	-1.20	-51.08
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)S1	REAL250004833005	0	30	-1.0	-53.27	285.42	-1.14	-54.41
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)S1	REAL250004833006	0	30	-1.0	-50.46	281.86	0.18	-50.28
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004833007	0	30	-1.0	-51.17	297.93	0.29	-50.88
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)S1	REAL250004833008	0	30	-1.0	-49.30	284.33	-0.01	-49.31
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCCCCF)S1	REAL250004833009	0	31	-1.0	-49.80	299.17	-0.06	-49.86
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)S1	REAL250004833010	0	26	-1.0	-48.80	267.18	-2.88	-51.68
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)S1	REAL250004833011	0	27	-1.0	-53.13	273.87	-0.46	-53.59
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)S1	REAL250004833012	0	28	-1.0	-50.90	272.98	-2.32	-53.22
C=CC1(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)CCC1	REAL250004833013	0	30	-1.0	-52.36	283.19	0.05	-52.31
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)S1	REAL250004833014	0	30	-1.0	-52.06	286.91	0.06	-52.00
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)S1	REAL250004833015	0	24	-1.0	-49.21	256.69	-2.08	-51.29
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004833016	0	26	-1.0	-50.90	261.23	-2.44	-53.34
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)S1	REAL250004833017	0	30	-1.0	-51.56	277.27	-0.07	-51.63
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)S1	REAL250004833018	0	28	-1.0	-57.42	283.26	-1.36	-58.78
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)S1	REAL250004833019	0	23	-1.0	-48.60	250.09	-1.54	-50.14
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)S1	REAL250004833020	0	23	-1.0	-48.24	250.31	-1.55	-49.79
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)S1	REAL250004833021	0	30	-1.0	-52.53	288.27	0.09	-52.44
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)S1	REAL250004833022	0	26	-1.0	-53.45	266.66	-1.18	-54.63
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)S1	REAL250004833023	0	29	-1.0	-48.11	279.12	-0.47	-48.58
CC1=NN=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)S1	REAL250004833024	0	28	-1.0	-48.84	272.66	-2.74	-51.58
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)S1	REAL250004833025	0	29	-1.0	-51.61	279.69	-0.43	-52.04
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)S1	REAL250004833026	0	30	-1.0	-52.06	280.28	-2.58	-54.64
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)S1	REAL250004833027	0	26	-1.0	-48.80	265.59	-0.76	-49.56
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)S1	REAL250004833028	0	31	-1.0	-49.08	293.61	-0.43	-49.51
CC1=NN=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)S1	REAL250004833029	0	25	-1.0	-53.42	263.30	-0.67	-54.09
C#CCOCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004833030	0	25	-1.0	-52.95	268.44	-1.64	-54.59
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004833031	0	25	-1.0	-51.95	261.68	-0.57	-52.52
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)S1	REAL250004833032	0	24	-1.0	-48.21	252.45	-5.94	-54.15
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)S1	REAL250004833033	0	31	-1.0	-52.07	285.87	0.40	-51.67
CC1=NN=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)S1	REAL250004833034	0	30	-1.0	-50.97	290.29	0.19	-50.78
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)O1	REAL250004833035	0	25	-1.0	-50.92	265.05	-4.79	-55.71
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004833036	0	38	-1.0	-50.46	308.38	3.11	-47.35
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004833037	0	33	-1.0	-50.95	285.66	3.52	-47.43
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004833038	0	31	-1.0	-53.39	275.21	3.28	-50.11
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004833039	0	31	-1.0	-50.82	265.62	3.77	-47.05
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004833040	0	34	-1.0	-54.24	290.68	5.29	-48.95
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004833041	0	36	-1.0	-48.94	293.38	4.35	-44.59
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004833042	0	40	-1.0	-50.80	317.33	5.53	-45.27
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833043	0	39	-1.0	-49.44	319.65	5.31	-44.13
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004833044	0	31	-1.0	-53.10	282.77	4.19	-48.91
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004833045	0	34	-1.0	-52.52	293.53	4.08	-48.44
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004833046	0	38	-1.0	-51.37	310.52	5.52	-45.85
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004833047	0	31	-1.0	-53.92	275.42	3.27	-50.65
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004833048	0	34	-1.0	-50.79	281.89	4.27	-46.52
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004833049	0	37	-1.0	-50.72	298.22	4.86	-45.86
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004833050	0	31	-1.0	-52.33	283.98	4.31	-48.02
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004833051	0	39	-1.0	-47.70	308.35	4.87	-42.83
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833052	0	34	-1.0	-51.98	289.73	3.33	-48.65
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004833053	0	34	-1.0	-51.33	284.65	4.30	-47.03
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004833054	0	39	-1.0	-49.47	315.72	5.04	-44.43
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004833055	0	34	-1.0	-52.57	297.00	3.05	-49.52
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004833056	0	38	-1.0	-50.08	309.12	5.42	-44.66
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004833057	0	32	-1.0	-52.49	299.03	4.05	-48.44
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004833058	0	35	-1.0	-54.52	288.66	4.81	-49.71
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)SC	REAL250004833059	0	34	-1.0	-51.42	296.66	3.99	-47.43
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004833060	0	36	-1.0	-50.92	300.23	2.39	-48.53
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCOC	REAL250004833061	0	37	-1.0	-51.06	310.32	2.82	-48.24
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833062	0	37	-1.0	-52.60	305.84	3.90	-48.70
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833063	0	40	-1.0	-50.97	332.18	3.79	-47.18
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004833064	0	40	-1.0	-47.86	330.95	3.76	-44.10
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004833065	0	35	-1.0	-58.69	297.93	3.84	-54.85
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004833066	0	38	-1.0	-52.60	321.38	4.92	-47.68
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004833067	0	40	-1.0	-50.13	318.31	5.62	-44.51
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004833068	0	34	-1.0	-51.34	287.04	4.44	-46.90
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(CC)CC	REAL250004833069	0	39	-1.0	-48.94	309.25	5.53	-43.41
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833070	0	42	-1.0	-49.18	341.15	6.09	-43.09
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004833071	0	37	-1.0	-56.86	315.94	1.31	-55.55
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004833072	0	38	-1.0	-55.59	311.25	4.05	-51.54
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833073	0	38	-1.0	-49.32	321.24	3.66	-45.66
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004833074	0	37	-1.0	-47.86	309.62	1.36	-46.50
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004833075	0	34	-1.0	-54.26	297.13	4.10	-50.16
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833076	0	35	-1.0	-50.61	312.49	4.87	-45.74
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004833077	0	34	-1.0	-53.65	293.08	3.97	-49.68
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004833078	0	37	-1.0	-58.35	312.74	3.04	-55.31
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CSC	REAL250004833079	0	31	-1.0	-50.33	278.22	3.41	-46.92
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CC	REAL250004833080	0	36	-1.0	-49.88	289.36	4.15	-45.73
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCSC	REAL250004833081	0	34	-1.0	-47.21	299.89	4.22	-42.99
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004833082	0	36	-1.0	-50.12	291.12	4.04	-46.08
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004833083	0	33	-1.0	-49.40	271.23	3.51	-45.89
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833084	0	36	-1.0	-49.39	298.15	4.53	-44.86
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833085	0	33	-1.0	-49.18	276.65	3.75	-45.43
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004833086	0	34	-1.0	-49.78	286.09	4.52	-45.26
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004833087	0	38	-1.0	-51.36	312.04	5.73	-45.63
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004833088	0	38	-1.0	-53.05	310.59	5.60	-47.45
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004833089	0	34	-1.0	-52.21	288.10	3.08	-49.13
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833090	0	40	-1.0	-53.05	321.82	4.54	-48.51
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833091	0	40	-1.0	-51.04	327.66	5.84	-45.20
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004833092	0	34	-1.0	-52.21	288.10	3.08	-49.13
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004833093	0	40	-1.0	-49.03	323.00	5.80	-43.23
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004833094	0	37	-1.0	-52.26	310.00	4.07	-48.19
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833095	0	38	-1.0	-51.65	324.04	4.69	-46.96
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CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833097	0	37	-1.0	-51.95	311.23	4.13	-47.82
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCOC	REAL250004833098	0	40	-1.0	-48.77	331.82	3.60	-45.17
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(CC)OC	REAL250004833099	0	37	-1.0	-52.44	300.18	3.61	-48.83
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004833100	0	34	-1.0	-48.53	283.65	3.12	-45.41
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC	REAL250004833101	0	39	-1.0	-50.87	305.34	4.53	-46.34
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004833102	0	37	-1.0	-51.30	307.96	3.62	-47.68
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833103	0	42	-1.0	-49.06	333.11	5.77	-43.29
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004833104	0	38	-1.0	-48.30	308.30	3.13	-45.17
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004833105	0	30	-1.0	-55.57	278.50	2.18	-53.39
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833106	0	37	-1.0	-52.43	303.96	5.07	-47.36
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004833107	0	33	-1.0	-53.98	288.03	0.60	-53.38
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004833108	0	40	-1.0	-51.66	313.09	5.24	-46.42
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004833109	0	30	-1.0	-54.05	270.04	-0.22	-54.27
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)COC	REAL250004833110	0	37	-1.0	-47.49	304.07	2.61	-44.88
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833111	0	35	-1.0	-52.26	302.63	3.90	-48.36
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833112	0	40	-1.0	-51.80	332.73	4.91	-46.89
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833113	0	34	-1.0	-48.95	289.46	4.31	-44.64
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004833114	0	37	-1.0	-49.38	308.23	5.31	-44.07
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004833115	0	39	-1.0	-49.22	305.26	4.71	-44.51
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004833116	0	42	-1.0	-48.29	321.63	5.21	-43.08
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004833117	0	37	-1.0	-53.39	297.13	3.38	-50.01
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833118	0	39	-1.0	-50.12	310.85	4.89	-45.23
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004833119	0	42	-1.0	-49.71	331.88	5.44	-44.27
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004833120	0	35	-1.0	-50.06	290.69	4.76	-45.30
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004833121	0	38	-1.0	-49.60	309.37	3.04	-46.56
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004833122	0	37	-1.0	-50.12	303.05	5.05	-45.07
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)CC	REAL250004833123	0	42	-1.0	-47.81	322.57	5.35	-42.46
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833124	0	34	-1.0	-51.62	289.83	4.35	-47.27
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(CC)CC1	REAL250004833125	0	37	-1.0	-53.07	308.76	5.04	-48.03
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004833126	0	40	-1.0	-49.69	324.86	5.84	-43.85
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004833127	0	33	-1.0	-51.49	282.57	2.85	-48.64
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004833128	0	37	-1.0	-50.47	305.00	5.08	-45.39
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(CC)CCC1	REAL250004833129	0	40	-1.0	-52.95	320.73	5.54	-47.41
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833130	0	37	-1.0	-47.49	310.68	3.02	-44.47
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004833131	0	37	-1.0	-51.48	300.37	4.82	-46.66
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833132	0	37	-1.0	-49.41	310.96	5.09	-44.32
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2CC)CC1	REAL250004833133	0	40	-1.0	-53.28	330.09	5.95	-47.33
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004833134	0	35	-1.0	-53.14	293.17	4.87	-48.27
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004833135	0	35	-1.0	-58.63	301.96	4.89	-53.74
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004833136	0	35	-1.0	-52.99	294.31	5.00	-47.99
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004833137	0	38	-1.0	-52.90	309.73	3.14	-49.76
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004833138	0	38	-1.0	-50.84	304.19	2.76	-48.08
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004833139	0	40	-1.0	-50.28	326.32	3.47	-46.81
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)CC	REAL250004833140	0	40	-1.0	-50.88	319.31	5.62	-45.26
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833141	0	34	-1.0	-52.56	285.26	4.34	-48.22
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004833142	0	38	-1.0	-52.00	312.98	5.70	-46.30
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(CC)CC	REAL250004833143	0	42	-1.0	-49.76	325.74	5.53	-44.23
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC)CC	REAL250004833144	0	40	-1.0	-50.60	324.92	5.79	-44.81
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004833145	0	40	-1.0	-53.37	321.68	5.29	-48.08
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004833146	0	35	-1.0	-45.66	297.96	4.59	-41.07
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004833147	0	37	-1.0	-50.69	301.60	4.87	-45.82
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004833148	0	34	-1.0	-51.21	281.00	4.22	-46.99
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CSC	REAL250004833149	0	32	-1.0	-50.56	290.81	3.92	-46.64
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004833150	0	37	-1.0	-50.60	302.23	4.98	-45.62
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004833151	0	40	-1.0	-47.99	322.72	3.24	-44.75
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004833152	0	34	-1.0	-51.47	295.88	4.10	-47.37
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004833153	0	38	-1.0	-53.69	309.37	4.37	-49.32
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004833154	0	38	-1.0	-52.48	309.42	5.55	-46.93
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC(C)CC	REAL250004833155	0	40	-1.0	-52.59	330.77	4.87	-47.72
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004833156	0	37	-1.0	-50.64	302.27	4.98	-45.66
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004833157	0	35	-1.0	-46.97	287.91	1.94	-45.03
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004833158	0	40	-1.0	-50.84	311.63	5.26	-45.58
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004833159	0	40	-1.0	-52.88	324.03	4.46	-48.42
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833160	0	38	-1.0	-49.29	325.43	5.83	-43.46
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004833161	0	38	-1.0	-53.64	313.78	4.25	-49.39
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004833162	0	33	-1.0	-50.51	287.89	0.59	-49.92
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833163	0	36	-1.0	-48.22	316.47	3.56	-44.66
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004833164	0	40	-1.0	-51.05	318.79	5.48	-45.57
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004833165	0	32	-1.0	-45.94	280.82	3.32	-42.62
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(CC)CC	REAL250004833166	0	42	-1.0	-51.68	321.28	5.01	-46.67
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004833167	0	36	-1.0	-52.02	296.22	3.05	-48.97
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833168	0	38	-1.0	-51.80	325.76	6.00	-45.80
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004833169	0	38	-1.0	-47.65	308.37	2.76	-44.89
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004833170	0	38	-1.0	-50.70	308.73	5.43	-45.27
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004833171	0	38	-1.0	-50.11	311.02	3.22	-46.89
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004833172	0	34	-1.0	-47.13	293.53	0.68	-46.45
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004833173	0	40	-1.0	-50.72	329.87	3.59	-47.13
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)CC	REAL250004833174	0	42	-1.0	-49.78	327.90	5.47	-44.31
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833175	0	35	-1.0	-50.96	303.93	5.05	-45.91
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004833176	0	37	-1.0	-49.47	306.08	5.03	-44.44
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)CC	REAL250004833177	0	39	-1.0	-49.12	311.61	5.02	-44.10
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004833178	0	34	-1.0	-51.39	287.02	4.44	-46.95
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004833179	0	34	-1.0	-54.15	297.33	4.10	-50.05
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004833180	0	34	-1.0	-57.05	294.19	2.42	-54.63
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004833181	0	38	-1.0	-47.48	309.76	3.06	-44.42
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004833182	0	36	-1.0	-47.64	297.63	4.38	-43.26
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004833183	0	34	-1.0	-50.91	295.90	3.93	-46.98
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004833184	0	40	-1.0	-53.55	321.12	4.44	-49.11
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004833185	0	37	-1.0	-49.50	304.24	4.89	-44.61
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004833186	0	34	-1.0	-51.35	287.06	4.44	-46.91
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004833187	0	38	-1.0	-58.68	321.35	4.44	-54.24
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004833188	0	32	-1.0	-50.41	283.61	3.28	-47.13
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004833189	0	37	-1.0	-48.00	304.62	4.95	-43.05
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004833190	0	34	-1.0	-48.87	288.30	4.30	-44.57
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833191	0	42	-1.0	-50.11	332.35	5.68	-44.43
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004833192	0	33	-1.0	-44.57	278.89	1.74	-42.83
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004833193	0	40	-1.0	-52.34	317.70	4.26	-48.08
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004833194	0	30	-1.0	-51.69	279.23	2.32	-49.37
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004833195	0	37	-1.0	-41.20	307.63	4.49	-36.71
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004833196	0	40	-1.0	-49.30	318.19	3.23	-46.07
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004833197	0	33	-1.0	-48.46	289.31	4.02	-44.44
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833198	0	37	-1.0	-52.32	297.31	4.75	-47.57
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004833199	0	36	-1.0	-52.20	302.29	2.49	-49.71
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004833200	0	38	-1.0	-51.55	317.43	4.83	-46.72
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004833201	0	38	-1.0	-49.67	309.64	3.11	-46.56
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004833202	0	35	-1.0	-50.10	311.78	4.76	-45.34
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)CC	REAL250004833203	0	42	-1.0	-49.59	333.95	5.70	-43.89
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004833204	0	40	-1.0	-51.10	322.13	5.37	-45.73
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004833205	0	31	-1.0	-49.75	279.47	2.72	-47.03
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004833206	0	33	-1.0	-51.89	291.52	1.41	-50.48
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC	REAL250004833207	0	37	-1.0	-51.55	308.41	5.20	-46.35
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004833208	0	31	-1.0	-48.92	278.66	3.92	-45.00
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004833209	0	42	-1.0	-49.57	337.22	5.82	-43.75
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004833210	0	30	-1.0	-53.85	277.77	2.73	-51.12
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833211	0	36	-1.0	-54.52	311.62	4.45	-50.07
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833212	0	37	-1.0	-51.14	306.17	5.06	-46.08
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833213	0	37	-1.0	-49.73	299.88	4.44	-45.29
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004833214	0	35	-1.0	-50.71	310.26	5.13	-45.58
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004833215	0	38	-1.0	-51.79	319.29	6.02	-45.77
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833216	0	40	-1.0	-50.47	320.27	5.13	-45.34
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1CC	REAL250004833217	0	37	-1.0	-50.72	302.97	5.21	-45.51
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004833218	0	34	-1.0	-53.03	297.51	4.27	-48.76
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004833219	0	35	-1.0	-58.00	303.14	4.61	-53.39
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833220	0	40	-1.0	-52.49	321.69	4.37	-48.12
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004833221	0	34	-1.0	-60.15	296.65	3.04	-57.11
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833222	0	40	-1.0	-51.50	329.89	5.99	-45.51
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004833223	0	30	-1.0	-50.68	278.94	2.44	-48.24
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004833224	0	40	-1.0	-49.56	329.75	6.10	-43.46
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004833225	0	37	-1.0	-49.97	305.41	5.16	-44.81
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004833226	0	33	-1.0	-54.14	292.15	1.56	-52.58
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004833227	0	34	-1.0	-52.54	284.04	4.49	-48.05
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833228	0	38	-1.0	-49.02	314.57	5.12	-43.90
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004833229	0	37	-1.0	-49.88	315.19	5.32	-44.56
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004833230	0	40	-1.0	-51.28	314.61	5.29	-45.99
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004833231	0	40	-1.0	-50.26	317.54	5.48	-44.78
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004833232	0	33	-1.0	-45.14	294.59	4.12	-41.02
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004833233	0	35	-1.0	-51.83	298.11	5.24	-46.59
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004833234	0	35	-1.0	-50.89	300.63	5.07	-45.82
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004833235	0	34	-1.0	-55.39	285.78	4.35	-51.04
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833236	0	40	-1.0	-49.20	316.40	4.94	-44.26
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004833237	0	31	-1.0	-48.61	272.29	3.81	-44.80
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004833238	0	35	-1.0	-49.88	298.15	3.11	-46.77
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004833239	0	36	-1.0	-47.42	302.16	3.99	-43.43
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004833240	0	37	-1.0	-46.86	299.37	4.70	-42.16
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004833241	0	37	-1.0	-49.84	319.00	5.05	-44.79
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004833242	0	34	-1.0	-47.23	285.77	4.31	-42.92
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004833243	0	36	-1.0	-52.47	296.98	2.79	-49.68
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833244	0	42	-1.0	-51.16	326.84	5.30	-45.86
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004833245	0	38	-1.0	-50.81	309.46	5.60	-45.21
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004833246	0	40	-1.0	-51.98	318.59	5.21	-46.77
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833247	0	37	-1.0	-51.53	311.33	5.13	-46.40
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004833248	0	34	-1.0	-53.78	294.28	3.96	-49.82
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004833249	0	38	-1.0	-53.29	315.32	3.24	-50.05
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004833250	0	33	-1.0	-44.67	277.03	3.63	-41.04
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004833251	0	33	-1.0	-48.47	287.46	-0.41	-48.88
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004833252	0	36	-1.0	-50.51	301.31	3.16	-47.35
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004833253	0	38	-1.0	-50.65	309.52	5.60	-45.05
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004833254	0	38	-1.0	-50.62	314.25	5.66	-44.96
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004833255	0	33	-1.0	-47.45	289.27	3.34	-44.11
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004833256	0	34	-1.0	-54.52	293.63	4.35	-50.17
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833257	0	40	-1.0	-53.79	318.99	4.31	-49.48
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004833258	0	32	-1.0	-54.30	283.66	2.38	-51.92
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CCOC	REAL250004833259	0	35	-1.0	-52.69	302.10	2.63	-50.06
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004833260	0	33	-1.0	-55.38	288.51	3.18	-52.20
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004833261	0	32	-1.0	-53.30	286.42	0.96	-52.34
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004833262	0	34	-1.0	-53.72	297.11	3.97	-49.75
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004833263	0	34	-1.0	-51.21	291.92	3.33	-47.88
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833264	0	42	-1.0	-49.08	330.76	6.29	-42.79
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833265	0	40	-1.0	-47.14	317.01	5.27	-41.87
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004833266	0	35	-1.0	-52.93	300.09	4.11	-48.82
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004833267	0	38	-1.0	-53.82	311.95	4.23	-49.59
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004833268	0	38	-1.0	-51.02	304.31	5.81	-45.21
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833269	0	33	-1.0	-51.80	305.46	4.83	-46.97
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004833270	0	32	-1.0	-59.83	284.26	2.67	-57.16
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004833271	0	33	-1.0	-48.81	290.13	3.38	-45.43
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004833272	0	38	-1.0	-53.16	305.86	5.38	-47.78
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004833273	0	38	-1.0	-50.37	306.23	5.15	-45.22
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833274	0	40	-1.0	-48.34	326.70	5.59	-42.75
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004833275	0	31	-1.0	-47.29	281.64	3.40	-43.89
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004833276	0	38	-1.0	-50.34	305.56	5.14	-45.20
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004833277	0	37	-1.0	-50.42	314.77	1.30	-49.12
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004833278	0	40	-1.0	-49.60	324.61	5.67	-43.93
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004833279	0	34	-1.0	-48.65	288.49	4.36	-44.29
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004833280	0	38	-1.0	-52.31	317.35	3.97	-48.34
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004833281	0	34	-1.0	-51.69	293.62	4.58	-47.11
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004833282	0	36	-1.0	-44.95	296.12	4.13	-40.82
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004833283	0	36	-1.0	-53.05	298.61	4.17	-48.88
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004833284	0	37	-1.0	-48.27	309.70	5.14	-43.13
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833285	0	40	-1.0	-49.56	332.57	5.75	-43.81
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004833286	0	32	-1.0	-45.34	286.68	4.19	-41.15
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004833287	0	32	-1.0	-58.29	282.62	4.06	-54.23
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833288	0	37	-1.0	-49.08	311.08	4.97	-44.11
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(CC)C(C)C	REAL250004833289	0	42	-1.0	-50.16	322.08	5.17	-44.99
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004833290	0	40	-1.0	-51.20	322.72	5.54	-45.66
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004833291	0	35	-1.0	-52.99	299.72	5.30	-47.69
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004833292	0	34	-1.0	-50.84	288.50	4.37	-46.47
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC	REAL250004833293	0	33	-1.0	-48.29	283.12	3.79	-44.50
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004833294	0	40	-1.0	-52.10	313.79	5.19	-46.91
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004833295	0	36	-1.0	-50.96	299.45	3.66	-47.30
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004833296	0	34	-1.0	-49.93	292.83	-0.19	-50.12
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004833297	0	31	-1.0	-55.12	271.88	3.82	-51.30
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004833298	0	32	-1.0	-50.65	285.48	2.14	-48.51
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004833299	0	40	-1.0	-49.52	328.86	5.75	-43.77
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004833300	0	35	-1.0	-51.76	300.71	5.17	-46.59
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004833301	0	37	-1.0	-48.72	315.00	5.35	-43.37
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004833302	0	33	-1.0	-48.53	287.54	-0.43	-48.96
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004833303	0	33	-1.0	-48.60	287.45	-0.42	-49.02
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004833304	0	38	-1.0	-52.78	316.19	5.88	-46.90
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004833305	0	38	-1.0	-47.53	321.03	3.81	-43.72
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004833306	0	37	-1.0	-47.77	300.36	4.65	-43.12
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004833307	0	34	-1.0	-51.39	287.02	4.44	-46.95
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(CC)OC	REAL250004833308	0	40	-1.0	-50.88	323.66	4.34	-46.54
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004833309	0	40	-1.0	-51.74	327.48	5.75	-45.99
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004833310	0	36	-1.0	-52.93	299.25	2.93	-50.00
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004833311	0	38	-1.0	-50.15	309.15	5.41	-44.74
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004833312	0	36	-1.0	-50.01	305.78	4.14	-45.87
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004833313	0	37	-1.0	-42.72	308.15	4.24	-38.48
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004833314	0	37	-1.0	-50.96	308.13	4.92	-46.04
CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833315	0	34	-1.0	-50.70	299.68	4.31	-46.39
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004833316	0	38	-1.0	-54.43	312.45	4.38	-50.05
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004833317	0	38	-1.0	-50.96	308.87	5.68	-45.28
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833318	0	38	-1.0	-51.89	325.01	5.80	-46.09
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004833319	0	38	-1.0	-50.13	311.20	5.50	-44.63
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004833320	0	34	-1.0	-48.94	294.15	2.64	-46.30
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004833321	0	35	-1.0	-54.07	300.69	5.06	-49.01
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004833322	0	36	-1.0	-51.39	296.32	3.07	-48.32
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2CC)CCC1	REAL250004833323	0	38	-1.0	-54.28	313.45	4.99	-49.29
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004833324	0	38	-1.0	-52.82	313.75	5.57	-47.25
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004833325	0	32	-1.0	-49.98	283.70	3.42	-46.56
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004833326	0	34	-1.0	-52.16	283.99	2.96	-49.20
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004833327	0	38	-1.0	-51.16	308.34	5.53	-45.63
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004833328	0	31	-1.0	-49.25	277.07	3.96	-45.29
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004833329	0	31	-1.0	-49.56	277.17	3.96	-45.60
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004833330	0	38	-1.0	-53.32	315.09	5.60	-47.72
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004833331	0	34	-1.0	-55.52	293.49	4.33	-51.19
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004833332	0	37	-1.0	-49.02	305.98	5.04	-43.98
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004833333	0	36	-1.0	-49.11	298.20	2.74	-46.37
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004833334	0	37	-1.0	-50.02	298.35	4.90	-45.12
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004833335	0	38	-1.0	-52.45	307.34	2.92	-49.53
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004833336	0	33	-1.0	-54.57	290.17	4.84	-49.73
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833337	0	33	-1.0	-54.04	295.52	3.86	-50.18
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250004833338	0	33	-1.0	-52.55	288.53	4.94	-47.61
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004833339	0	32	-1.0	-48.98	279.58	-0.66	-49.64
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004833340	0	38	-1.0	-51.86	317.13	5.71	-46.15
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004833341	0	33	-1.0	-51.15	291.91	0.72	-50.43
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004833342	0	34	-1.0	-57.00	298.95	3.23	-53.77
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004833343	0	34	-1.0	-54.18	289.42	3.73	-50.45
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833344	0	39	-1.0	-52.13	317.12	4.31	-47.82
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833345	0	42	-1.0	-52.56	343.39	5.27	-47.29
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004833346	0	34	-1.0	-57.06	299.29	3.22	-53.84
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004833347	0	37	-1.0	-54.09	305.64	4.23	-49.86
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004833348	0	40	-1.0	-54.10	321.97	4.83	-49.27
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004833349	0	42	-1.0	-50.83	332.09	4.83	-46.00
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833350	0	37	-1.0	-55.14	313.47	3.29	-51.85
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833351	0	37	-1.0	-54.79	308.39	4.26	-50.53
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833352	0	42	-1.0	-52.73	339.46	5.01	-47.72
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CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833354	0	40	-1.0	-55.75	333.70	3.99	-51.76
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004833355	0	37	-1.0	-54.70	310.81	4.40	-50.30
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833356	0	42	-1.0	-51.99	333.42	5.51	-46.48
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833357	0	34	-1.0	-53.36	301.96	3.37	-49.99
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833358	0	39	-1.0	-53.08	317.57	4.24	-48.84
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004833359	0	39	-1.0	-53.35	319.33	4.15	-49.20
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833360	0	36	-1.0	-52.60	299.45	3.61	-48.99
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833361	0	39	-1.0	-52.64	321.90	4.49	-48.15
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833362	0	36	-1.0	-52.34	300.40	3.71	-48.63
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004833363	0	37	-1.0	-52.94	309.83	4.48	-48.46
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833364	0	37	-1.0	-55.29	311.84	3.04	-52.25
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833365	0	37	-1.0	-55.29	311.84	3.04	-52.25
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833366	0	40	-1.0	-55.44	333.75	4.03	-51.41
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833367	0	40	-1.0	-55.02	334.97	4.09	-50.93
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833368	0	40	-1.0	-55.56	328.50	3.71	-51.85
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833369	0	42	-1.0	-54.14	333.56	4.64	-49.50
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833370	0	40	-1.0	-54.48	331.71	3.57	-50.91
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833371	0	40	-1.0	-55.88	329.91	5.13	-50.75
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004833372	0	33	-1.0	-57.83	293.80	-0.26	-58.09
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833373	0	40	-1.0	-50.63	332.28	2.70	-47.93
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CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004833376	0	40	-1.0	-52.64	332.01	5.27	-47.37
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004833377	0	42	-1.0	-52.41	333.47	4.80	-47.61
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833378	0	40	-1.0	-56.54	325.35	3.48	-53.06
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833379	0	42	-1.0	-53.37	339.07	5.00	-48.37
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004833380	0	38	-1.0	-53.30	314.44	4.72	-48.58
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004833381	0	40	-1.0	-53.35	326.81	5.01	-48.34
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833382	0	37	-1.0	-55.06	313.57	4.32	-50.74
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C(C)C)CC1	REAL250004833383	0	40	-1.0	-55.74	332.00	4.92	-50.82
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004833384	0	36	-1.0	-54.90	306.66	2.81	-52.09
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004833385	0	40	-1.0	-52.75	329.41	5.08	-47.67
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833386	0	40	-1.0	-50.48	334.43	2.98	-47.50
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004833387	0	40	-1.0	-54.91	324.27	4.75	-50.16
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833388	0	40	-1.0	-52.40	334.71	5.05	-47.35
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004833389	0	38	-1.0	-56.70	316.94	4.84	-51.86
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004833390	0	38	-1.0	-56.55	318.09	4.95	-51.60
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833391	0	37	-1.0	-55.99	309.33	4.31	-51.68
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004833392	0	40	-1.0	-54.06	325.37	4.83	-49.23
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004833393	0	37	-1.0	-54.63	309.11	4.40	-50.23
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833394	0	35	-1.0	-53.99	314.55	3.86	-50.13
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004833395	0	40	-1.0	-54.07	326.03	4.95	-49.12
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004833396	0	40	-1.0	-54.09	326.04	4.94	-49.15
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004833397	0	38	-1.0	-49.93	316.16	2.07	-47.86
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833398	0	37	-1.0	-50.15	317.56	0.63	-49.52
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833399	0	38	-1.0	-53.98	327.68	5.01	-48.97
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004833400	0	40	-1.0	-52.69	329.91	4.96	-47.73
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833401	0	42	-1.0	-52.37	335.35	4.98	-47.39
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004833402	0	37	-1.0	-54.73	310.80	4.41	-50.32
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004833403	0	37	-1.0	-54.70	310.80	4.41	-50.29
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004833404	0	37	-1.0	-52.35	312.09	4.27	-48.08
CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833405	0	33	-1.0	-52.13	278.90	2.94	-49.19
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833406	0	40	-1.0	-53.79	328.94	5.16	-48.63
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833407	0	40	-1.0	-54.99	332.21	5.16	-49.83
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833408	0	40	-1.0	-54.68	329.91	5.03	-49.65
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833409	0	40	-1.0	-52.90	328.09	4.55	-48.35
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833410	0	40	-1.0	-54.07	326.72	5.17	-48.90
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004833411	0	37	-1.0	-55.80	321.25	4.23	-51.57
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004833412	0	40	-1.0	-53.19	329.19	5.11	-48.08
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004833413	0	38	-1.0	-55.22	321.86	5.20	-50.02
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004833414	0	37	-1.0	-58.73	313.81	4.50	-54.23
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004833415	0	34	-1.0	-52.10	296.08	3.77	-48.33
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C(C)C)CC1	REAL250004833416	0	38	-1.0	-55.45	315.21	2.45	-53.00
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004833417	0	37	-1.0	-50.14	313.84	4.48	-45.66
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833418	0	40	-1.0	-54.83	335.07	5.10	-49.73
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004833419	0	36	-1.0	-47.53	305.24	3.72	-43.81
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833420	0	38	-1.0	-55.82	325.84	2.60	-53.22
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004833421	0	38	-1.0	-55.98	323.85	4.07	-51.91
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004833422	0	37	-1.0	-52.38	312.27	4.31	-48.07
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004833423	0	37	-1.0	-54.90	317.40	4.53	-50.37
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004833424	0	35	-1.0	-48.24	310.43	4.15	-44.09
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004833425	0	35	-1.0	-61.29	306.39	4.03	-57.26
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833426	0	40	-1.0	-52.30	334.85	4.94	-47.36
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C)=C1CC1	REAL250004833427	0	38	-1.0	-56.41	323.79	5.26	-51.15
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004833428	0	37	-1.0	-49.82	311.84	4.31	-45.51
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833429	0	36	-1.0	-51.33	306.87	3.75	-47.58
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004833430	0	37	-1.0	-53.12	316.58	-0.23	-53.35
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004833431	0	34	-1.0	-58.40	295.62	3.78	-54.62
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004833432	0	38	-1.0	-55.39	324.46	5.13	-50.26
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004833433	0	37	-1.0	-54.73	310.80	4.41	-50.32
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833434	0	37	-1.0	-55.18	311.84	3.03	-52.15
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004833435	0	40	-1.0	-53.40	322.14	4.87	-48.53
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833436	0	36	-1.0	-56.93	319.26	3.82	-53.11
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250004833437	0	36	-1.0	-55.77	312.28	4.89	-50.88
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004833438	0	35	-1.0	-51.17	303.30	-0.48	-51.65
CC(=O)NC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC2)S1	REAL250004833439	0	28	-1.0	-55.14	280.39	-0.86	-56.00
CC(=O)[N-]C1=NC=C(S(=O)(=O)[N-]C(=O)C2CC2)S1	REAL250004833439	1	27	-2.0	-101.42	277.10	-1.98	-103.40
CC(=O)[N-]S(=O)(=O)C1=CN=C(NC(C)=O)S1	REAL250004833440	0	24	-1.0	-53.20	249.58	-2.46	-55.66
CC(=O)[N-]C1=NC=C(S(=O)(=O)[N-]C(C)=O)S1	REAL250004833440	1	23	-2.0	-98.25	246.27	-3.58	-101.83
CC(=O)NC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C)S1	REAL250004833441	0	30	-1.0	-54.00	290.42	-0.98	-54.98
CC(=O)[N-]C1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C)S1	REAL250004833441	1	29	-2.0	-99.93	287.13	-2.10	-102.03
CCCC(=O)[N-]S(=O)(=O)C1=CN=C(NC(C)=O)S1	REAL250004833442	0	30	-1.0	-53.73	291.35	-0.87	-54.60
CCCC(=O)[N-]S(=O)(=O)C1=CN=C([N-]C(C)=O)S1	REAL250004833442	1	29	-2.0	-99.29	288.08	-2.00	-101.29
CCC(=O)[N-]S(=O)(=O)C1=CN=C(NC(C)=O)S1	REAL250004833443	0	27	-1.0	-53.30	269.85	-1.64	-54.94
CCC(=O)[N-]S(=O)(=O)C1=CN=C([N-]C(C)=O)S1	REAL250004833443	1	26	-2.0	-98.85	266.56	-2.77	-101.62
CC(=O)[N-]S(=O)(=O)CC1=CC=CC(Br)=C1	REAL250004833444	0	24	-1.0	-47.91	249.23	1.91	-46.00
CC1=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)C(N)=NO1	REAL250004833445	0	33	-1.0	-42.82	284.57	-1.61	-44.43
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)C(N)=NO1	REAL250004833446	0	36	-1.0	-44.39	298.26	1.08	-43.31
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)C(N)=NO1	REAL250004833447	0	29	-1.0	-40.77	275.38	0.73	-40.04
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C(N)=NO1	REAL250004833448	0	28	-1.0	-43.87	265.04	-1.15	-45.02
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C(N)=NO1	REAL250004833449	0	26	-1.0	-46.25	252.49	-1.48	-47.73
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)C(N)=NO1	REAL250004833450	0	30	-1.0	-45.89	283.92	-0.07	-45.96
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)C(N)=NO1	REAL250004833451	0	29	-1.0	-49.93	274.63	0.72	-49.21
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C(N)=NO1	REAL250004833452	0	29	-1.0	-46.14	268.99	0.66	-45.48
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C)C(N)=NO1	REAL250004833453	0	31	-1.0	-41.48	269.57	-0.37	-41.85
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)C(N)=NO1	REAL250004833454	0	35	-1.0	-43.02	293.50	0.80	-42.22
CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833455	0	34	-1.0	-41.66	295.84	0.59	-41.07
CC1=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)C(N)=NO1	REAL250004833456	0	26	-1.0	-45.30	261.23	-0.51	-45.81
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)C=CO1	REAL250004833457	0	29	-1.0	-45.32	270.82	-0.68	-46.00
CC1=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)C(N)=NO1	REAL250004833458	0	33	-1.0	-43.65	287.80	0.77	-42.88
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C(N)=NO1	REAL250004833459	0	26	-1.0	-46.13	252.81	-1.48	-47.61
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC2)C(N)=NO1	REAL250004833460	0	29	-1.0	-43.46	258.62	-0.50	-43.96
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C(N)=NO1	REAL250004833461	0	32	-1.0	-42.88	275.11	0.14	-42.74
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)C(N)=NO1	REAL250004833462	0	32	-1.0	-45.45	286.10	1.30	-44.15
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)C(N)=NO1	REAL250004833463	0	29	-1.0	-44.15	276.49	0.71	-43.44
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C(N)=NO1	REAL250004833464	0	26	-1.0	-44.66	261.26	-0.45	-45.11
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C(N)=NO1	REAL250004833465	0	34	-1.0	-40.42	284.54	0.15	-40.27
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=C2)C(N)=NO1	REAL250004833466	0	32	-1.0	-46.26	290.00	-1.21	-47.47
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2)C(N)=NO1	REAL250004833467	0	31	-1.0	-50.15	287.52	-0.66	-50.81
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2)C(N)=NO1	REAL250004833468	0	32	-1.0	-46.89	291.48	1.30	-45.59
CCOCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833469	0	29	-1.0	-44.08	265.92	-1.39	-45.47
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833470	0	29	-1.0	-43.73	260.78	-0.43	-44.16
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C(N)=NO1	REAL250004833471	0	34	-1.0	-41.81	291.91	0.32	-41.49
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)C(N)=NO1	REAL250004833472	0	29	-1.0	-45.54	274.48	-1.70	-47.24
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C(N)=NO1	REAL250004833473	0	33	-1.0	-42.67	286.44	0.68	-41.99
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)=C(C)O1	REAL250004833474	0	32	-1.0	-45.71	292.73	0.15	-45.56
CC1=C(S(=O)(=O)[N-]C(=O)CSCC#N)C(N)=NO1	REAL250004833475	0	27	-1.0	-45.09	275.23	-0.67	-45.76
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)C(N)=NO1	REAL250004833476	0	30	-1.0	-46.30	274.14	0.47	-45.83
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833477	0	30	-1.0	-39.18	280.85	-4.64	-43.82
CSC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833478	0	29	-1.0	-43.92	272.96	-0.73	-44.65
CCSCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833479	0	32	-1.0	-40.10	297.55	0.38	-39.72
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)O1	REAL250004833480	0	32	-1.0	-46.68	295.89	0.14	-46.54
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)=C1	REAL250004833481	0	32	-1.0	-40.74	294.59	-1.77	-42.51
CC1=C(S(=O)(=O)[N-]C(=O)C2COCCO2)C(N)=NO1	REAL250004833482	0	31	-1.0	-43.45	276.46	-2.36	-45.81
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)C(N)=NO1	REAL250004833483	0	31	-1.0	-40.48	285.46	-0.05	-40.53
COCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833484	0	32	-1.0	-43.30	286.52	-1.90	-45.20
CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833485	0	32	-1.0	-44.71	286.15	-0.70	-45.41
CCOCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833486	0	35	-1.0	-43.33	308.37	-0.93	-44.26
CC1=C(S(=O)(=O)[N-]C(=O)CCOC(C)C)C(N)=NO1	REAL250004833487	0	35	-1.0	-40.44	307.15	-0.96	-41.40
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833488	0	30	-1.0	-50.60	275.42	-0.90	-51.50
CC1=C(S(=O)(=O)[N-]C(=O)COCC2CC2)C(N)=NO1	REAL250004833489	0	33	-1.0	-44.61	297.58	0.18	-44.43
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)C(N)=NO1	REAL250004833490	0	32	-1.0	-46.23	290.37	1.34	-44.89
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)C(N)=NO1	REAL250004833491	0	35	-1.0	-42.47	294.53	0.90	-41.57
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2C)C(N)=NO1	REAL250004833492	0	29	-1.0	-43.63	263.24	-0.28	-43.91
CCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833493	0	34	-1.0	-41.80	286.15	0.78	-41.02
CCCCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833494	0	37	-1.0	-41.54	317.34	1.37	-40.17
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833495	0	32	-1.0	-49.03	292.14	-3.41	-52.44
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)C(N)=NO1	REAL250004833496	0	33	-1.0	-47.43	288.54	-0.71	-48.14
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833497	0	33	-1.0	-42.01	297.43	-1.06	-43.07
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)C(N)=NO1	REAL250004833498	0	30	-1.0	-38.65	276.48	-0.72	-39.37
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833499	0	32	-1.0	-41.44	290.28	-3.22	-44.66
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)O1	REAL250004833500	0	29	-1.0	-46.75	274.41	-0.66	-47.41
C=CCSCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833501	0	30	-1.0	-42.93	288.68	0.15	-42.78
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)OC=C1	REAL250004833502	0	29	-1.0	-46.62	270.38	-0.80	-47.42
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)N1C	REAL250004833503	0	33	-1.0	-46.80	294.32	0.97	-45.83
CC1=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)C(N)=NO1	REAL250004833504	0	32	-1.0	-42.24	293.49	0.15	-42.09
CC1=C(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)C(N)=NO1	REAL250004833505	0	32	-1.0	-42.30	293.74	-0.78	-43.08
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833506	0	32	-1.0	-49.92	288.33	-1.73	-51.65
CC1=C(S(=O)(=O)[N-]C(=O)CSC(C)C)C(N)=NO1	REAL250004833507	0	32	-1.0	-43.23	294.15	0.22	-43.01
CSCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833508	0	26	-1.0	-42.77	254.41	-1.31	-44.08
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833509	0	31	-1.0	-42.33	270.02	-0.44	-42.77
CSCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833510	0	29	-1.0	-39.86	276.08	-0.50	-40.36
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C(N)=NO1	REAL250004833511	0	31	-1.0	-42.61	271.78	-0.54	-43.15
CCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833512	0	31	-1.0	-41.76	274.34	-0.19	-41.95
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC2)C(N)=NO1	REAL250004833513	0	29	-1.0	-42.34	263.37	-0.22	-42.56
CCCSCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833514	0	32	-1.0	-42.71	297.37	0.38	-42.33
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N)C1CC1	REAL250004833515	0	33	-1.0	-43.75	288.93	1.02	-42.73
CC1=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C(N)=NO1	REAL250004833516	0	33	-1.0	-45.37	287.87	0.84	-44.53
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833517	0	29	-1.0	-44.40	264.29	-1.66	-46.06
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)=C1	REAL250004833518	0	32	-1.0	-41.91	290.94	-0.65	-42.56
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833519	0	35	-1.0	-45.04	302.62	-0.05	-45.09
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833520	0	35	-1.0	-43.44	303.87	1.11	-42.33
CC1=C(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)C(N)=NO1	REAL250004833521	0	28	-1.0	-56.30	272.88	-4.70	-61.00
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833522	0	29	-1.0	-44.40	264.29	-1.66	-46.06
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)C(N)=NO1	REAL250004833523	0	35	-1.0	-41.50	299.22	1.07	-40.43
CC1=C(S(=O)(=O)[N-]C(=O)COC(C)C)C(N)=NO1	REAL250004833524	0	32	-1.0	-44.46	286.20	-0.65	-45.11
C=CCCOCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833525	0	33	-1.0	-43.81	300.23	-0.03	-43.84
CC1=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C(N)=NO1	REAL250004833526	0	30	-1.0	-39.79	272.97	-4.18	-43.97
CCCOCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833527	0	32	-1.0	-44.10	287.42	-0.59	-44.69
COCCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833528	0	35	-1.0	-41.45	308.02	-1.12	-42.57
CCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833529	0	32	-1.0	-44.58	280.96	-0.97	-45.55
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)C(N)=NO1	REAL250004833530	0	29	-1.0	-41.17	269.01	-1.22	-42.39
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)C(N)=NO1	REAL250004833531	0	32	-1.0	-45.70	294.18	-0.96	-46.66
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833532	0	34	-1.0	-43.24	286.00	-0.05	-43.29
COC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833533	0	32	-1.0	-43.57	284.16	-1.11	-44.68
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833534	0	37	-1.0	-41.45	309.30	1.05	-40.40
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)C(N)=NO1	REAL250004833535	0	33	-1.0	-41.33	285.62	-1.62	-42.95
CC1=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)C(N)=NO1	REAL250004833536	0	25	-1.0	-48.62	255.78	-2.56	-51.18
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833537	0	32	-1.0	-44.65	282.36	0.44	-44.21
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)N=CO1	REAL250004833538	0	28	-1.0	-47.59	266.89	-4.10	-51.69
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)C(N)=NO1	REAL250004833539	0	35	-1.0	-44.00	294.81	0.64	-43.36
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C(N)=NO1	REAL250004833540	0	25	-1.0	-47.56	247.32	-4.96	-52.52
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)C(N)=NO1	REAL250004833541	0	36	-1.0	-42.99	307.23	1.46	-41.53
COCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833542	0	32	-1.0	-40.34	284.73	-1.98	-42.32
C=CCOCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833543	0	30	-1.0	-44.39	278.83	-0.82	-45.21
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833544	0	32	-1.0	-46.17	292.61	-1.09	-47.26
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)C=N1	REAL250004833545	0	32	-1.0	-45.67	296.00	-0.82	-46.49
CCCCOCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833546	0	35	-1.0	-43.95	308.92	0.19	-43.76
CSCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833547	0	32	-1.0	-40.33	294.49	0.06	-40.27
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833548	0	29	-1.0	-41.32	265.66	-0.41	-41.73
CC1=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C(N)=NO1	REAL250004833549	0	32	-1.0	-41.75	284.45	0.59	-41.16
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C(N)=NO1	REAL250004833550	0	34	-1.0	-41.81	285.92	0.12	-41.69
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)C(N)=NO1	REAL250004833551	0	37	-1.0	-41.01	297.81	0.49	-40.52
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833552	0	32	-1.0	-45.50	277.79	-1.21	-46.71
CCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833553	0	34	-1.0	-42.44	291.51	0.32	-42.12
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)C(N)=NO1	REAL250004833554	0	37	-1.0	-42.00	308.08	0.72	-41.28
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C(N)=NO1	REAL250004833555	0	30	-1.0	-42.61	267.97	0.02	-42.59
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)C(N)=NO1	REAL250004833556	0	33	-1.0	-42.16	286.29	-1.62	-43.78
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)C(N)=NO1	REAL250004833557	0	32	-1.0	-45.29	292.20	0.43	-44.86
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C(N)=NO1	REAL250004833558	0	32	-1.0	-42.49	279.26	0.33	-42.16
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833559	0	37	-1.0	-40.58	298.77	0.63	-39.95
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833560	0	29	-1.0	-43.68	266.02	-0.37	-44.05
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)C(N)=NO1	REAL250004833561	0	31	-1.0	-43.45	281.29	-0.47	-43.92
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CC1	REAL250004833562	0	32	-1.0	-44.69	285.50	0.21	-44.48
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)O1	REAL250004833563	0	32	-1.0	-47.44	292.30	0.04	-47.40
CC1=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)C(N)=NO1	REAL250004833564	0	35	-1.0	-42.01	301.06	1.10	-40.91
CC1=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C(N)=NO1	REAL250004833565	0	28	-1.0	-44.07	259.09	-1.87	-45.94
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C(N)=NO1	REAL250004833566	0	32	-1.0	-42.18	282.93	0.38	-41.80
CC1=C(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)C(N)=NO1	REAL250004833567	0	32	-1.0	-42.96	293.48	-0.01	-42.97
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)C(N)=NO1	REAL250004833568	0	31	-1.0	-49.02	281.93	-0.60	-49.62
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CCC1	REAL250004833569	0	35	-1.0	-44.60	295.07	0.56	-44.04
CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833570	0	32	-1.0	-40.22	286.87	-1.70	-41.92
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C(N)=NO1	REAL250004833571	0	32	-1.0	-43.81	276.59	0.09	-43.72
C=CCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833572	0	32	-1.0	-41.71	287.15	0.37	-41.34
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)C(N)=NO1	REAL250004833573	0	36	-1.0	-44.99	308.25	1.44	-43.55
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)C(N)=NO1	REAL250004833574	0	29	-1.0	-38.30	271.31	-0.28	-38.58
CCCC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CC1	REAL250004833575	0	35	-1.0	-45.07	306.83	0.97	-44.10
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C(N)=NO1	REAL250004833576	0	30	-1.0	-45.38	269.37	0.15	-45.23
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)C(N)=NO1	REAL250004833577	0	30	-1.0	-50.98	279.24	0.14	-50.84
CC1=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C(N)=NO1	REAL250004833578	0	30	-1.0	-45.49	271.61	0.23	-45.26
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)C(N)=NO1	REAL250004833579	0	33	-1.0	-45.59	286.04	-1.57	-47.16
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)COC1	REAL250004833580	0	33	-1.0	-44.35	286.73	-1.84	-46.19
COCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833581	0	35	-1.0	-42.70	302.51	-1.25	-43.95
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)C(N)=NO1	REAL250004833582	0	31	-1.0	-43.39	286.18	-0.54	-43.93
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)C(N)=NO1	REAL250004833583	0	31	-1.0	-43.17	281.34	-0.52	-43.69
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833584	0	35	-1.0	-43.26	295.52	0.90	-42.36
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833585	0	29	-1.0	-44.80	261.78	-0.37	-45.17
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C(N)=NO1	REAL250004833586	0	33	-1.0	-44.44	290.27	0.95	-43.49
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833587	0	37	-1.0	-42.10	301.94	0.80	-41.30
CCC(=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N)CC	REAL250004833588	0	35	-1.0	-43.24	301.12	1.05	-42.19
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2)C(N)=NO1	REAL250004833589	0	31	-1.0	-44.19	286.49	-0.51	-44.70
CC1=C(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)C(N)=NO1	REAL250004833590	0	36	-1.0	-44.69	307.75	1.48	-43.21
CC1=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)C(N)=NO1	REAL250004833591	0	35	-1.0	-44.82	297.42	0.77	-44.05
CC1=C(S(=O)(=O)[N-]C(=O)C2CCSC2)C(N)=NO1	REAL250004833592	0	30	-1.0	-38.83	275.28	-0.15	-38.98
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C(N)=NO1	REAL250004833593	0	32	-1.0	-43.31	280.16	0.17	-43.14
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C(N)=NO1	REAL250004833594	0	29	-1.0	-43.65	262.66	-0.31	-43.96
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)=C1	REAL250004833595	0	32	-1.0	-47.71	294.01	-0.04	-47.75
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833596	0	36	-1.0	-41.45	312.38	1.90	-39.55
CSC=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833597	0	27	-1.0	-42.95	267.00	-0.83	-43.78
CC1=C(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)C(N)=NO1	REAL250004833598	0	36	-1.0	-41.93	310.59	2.27	-39.66
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C(N)=NO1	REAL250004833599	0	32	-1.0	-43.25	279.56	0.24	-43.01
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)C(N)=NO1	REAL250004833600	0	31	-1.0	-49.34	287.36	-0.63	-49.97
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)O1	REAL250004833601	0	32	-1.0	-45.11	294.01	0.20	-44.91
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833602	0	35	-1.0	-40.74	303.38	-1.34	-42.08
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C(N)=NO1	REAL250004833603	0	29	-1.0	-44.14	272.11	-0.62	-44.76
CSC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833604	0	32	-1.0	-43.85	291.90	0.08	-43.77
CCC(SC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833605	0	32	-1.0	-44.02	291.22	0.20	-43.82
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)C(N)=NO1	REAL250004833606	0	33	-1.0	-45.67	285.59	-0.34	-46.01
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CCC1	REAL250004833607	0	33	-1.0	-44.98	285.63	0.81	-44.17
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833608	0	35	-1.0	-44.71	306.96	0.15	-44.56
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C(N)=NO1	REAL250004833609	0	32	-1.0	-43.10	278.47	0.26	-42.84
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)C(N)=NO1	REAL250004833610	0	36	-1.0	-44.92	301.69	1.04	-43.88
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C(N)=NO1	REAL250004833611	0	30	-1.0	-39.94	269.61	-2.64	-42.58
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)C(N)=NO1	REAL250004833612	0	35	-1.0	-43.94	296.24	0.72	-43.22
CC1=C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)C(N)=NO1	REAL250004833613	0	35	-1.0	-44.95	300.23	-0.26	-45.21
C#CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833614	0	33	-1.0	-41.88	301.62	1.11	-40.77
COCC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CC1	REAL250004833615	0	33	-1.0	-46.78	293.51	-0.54	-47.32
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)OC=N1	REAL250004833616	0	28	-1.0	-43.84	265.16	-4.16	-48.00
CC(C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N)=C1CCCC1	REAL250004833617	0	36	-1.0	-45.61	305.28	1.63	-43.98
C#CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833618	0	31	-1.0	-41.17	292.66	-1.16	-42.33
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)C(N)=NO1	REAL250004833619	0	35	-1.0	-43.02	296.03	0.76	-42.26
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)C(N)=NO1	REAL250004833620	0	29	-1.0	-42.59	276.40	-0.73	-43.32
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C(N)=NO1	REAL250004833621	0	27	-1.0	-39.05	258.88	-1.34	-40.39
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833622	0	37	-1.0	-43.89	301.94	0.42	-43.47
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C(N)=NO1	REAL250004833623	0	31	-1.0	-44.42	276.05	-1.54	-45.96
CC#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833624	0	33	-1.0	-44.15	301.95	1.28	-42.87
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)C(N)=NO1	REAL250004833625	0	33	-1.0	-44.84	285.58	-1.92	-46.76
CC1=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C(N)=NO1	REAL250004833626	0	33	-1.0	-43.23	284.97	0.69	-42.54
COC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CCC1	REAL250004833627	0	33	-1.0	-43.14	285.94	-1.50	-44.64
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833628	0	29	-1.0	-40.66	270.01	-4.05	-44.71
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833629	0	36	-1.0	-43.30	323.12	1.89	-41.41
COC(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833630	0	35	-1.0	-43.08	306.06	-1.13	-44.21
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833631	0	37	-1.0	-42.29	304.09	0.75	-41.54
C=CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CCC1	REAL250004833632	0	36	-1.0	-43.14	307.39	1.84	-41.30
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833633	0	30	-1.0	-43.29	280.12	0.33	-42.96
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C(N)=NO1	REAL250004833634	0	32	-1.0	-42.06	283.37	0.29	-41.77
CCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833635	0	34	-1.0	-41.54	287.80	0.30	-41.24
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(N)=NO1	REAL250004833636	0	29	-1.0	-43.81	264.33	-0.31	-44.12
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)C(N)=NO1	REAL250004833637	0	31	-1.0	-46.22	286.40	-0.36	-46.58
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)=CO1	REAL250004833638	0	29	-1.0	-46.08	274.72	-0.65	-46.73
CC1=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C(N)=NO1	REAL250004833639	0	29	-1.0	-49.21	270.41	-2.30	-51.51
CC1=C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)C(N)=NO1	REAL250004833640	0	33	-1.0	-40.29	286.25	-1.65	-41.94
CC1=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)C(N)=NO1	REAL250004833641	0	31	-1.0	-41.93	278.62	-0.43	-42.36
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833642	0	32	-1.0	-41.17	290.81	-0.37	-41.54
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)C(N)=NO1	REAL250004833643	0	36	-1.0	-45.61	299.96	1.46	-44.15
CC1=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C(N)=NO1	REAL250004833644	0	29	-1.0	-43.69	272.08	-0.79	-44.48
COC(C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N)C(C)C	REAL250004833645	0	35	-1.0	-44.03	298.24	0.13	-43.90
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)C(N)=NO1	REAL250004833646	0	32	-1.0	-42.16	282.91	0.14	-42.02
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C(N)=NO1	REAL250004833647	0	29	-1.0	-43.58	264.96	-0.32	-43.90
CC1=C(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)C(N)=NO1	REAL250004833648	0	36	-1.0	-43.91	304.59	1.40	-42.51
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833649	0	33	-1.0	-50.29	297.43	-0.28	-50.57
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C(N)=NO1	REAL250004833650	0	27	-1.0	-43.99	260.91	-1.46	-45.45
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)C(N)=NO1	REAL250004833651	0	32	-1.0	-44.69	281.40	0.25	-44.44
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C(N)=NO1	REAL250004833652	0	29	-1.0	-41.74	264.52	-0.42	-42.16
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)C(N)=NO1	REAL250004833653	0	29	-1.0	-45.20	276.34	-0.01	-45.21
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833654	0	37	-1.0	-42.34	313.01	1.10	-41.24
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)C(N)=NO1	REAL250004833655	0	28	-1.0	-37.75	264.03	-2.63	-40.38
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833656	0	35	-1.0	-44.66	293.89	-0.46	-45.12
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)C(N)=NO1	REAL250004833657	0	25	-1.0	-45.29	256.51	-2.44	-47.73
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C(N)=NO1	REAL250004833658	0	32	-1.0	-35.45	283.83	-0.23	-35.68
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833659	0	35	-1.0	-46.03	296.33	-0.55	-46.58
CCC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)C=CO1	REAL250004833660	0	32	-1.0	-45.74	292.29	0.10	-45.64
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)C(N)=NO1	REAL250004833661	0	33	-1.0	-51.50	294.43	0.61	-50.89
CC1=C(S(=O)(=O)[N-]C(=O)CCC(F)F)C(N)=NO1	REAL250004833662	0	28	-1.0	-41.34	265.51	-0.70	-42.04
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833663	0	32	-1.0	-45.00	282.75	0.32	-44.68
CC1=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)C(N)=NO1	REAL250004833664	0	31	-1.0	-44.85	279.57	-2.25	-47.10
COC(C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N)C1CC1	REAL250004833665	0	33	-1.0	-44.48	297.55	-0.12	-44.60
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)C(N)=NO1	REAL250004833666	0	31	-1.0	-42.74	286.84	-0.53	-43.27
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)C(N)=NO1	REAL250004833667	0	31	-1.0	-39.44	281.40	-0.36	-39.80
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)C(N)=NO1	REAL250004833668	0	33	-1.0	-42.00	285.56	-1.68	-43.68
CSC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CC1	REAL250004833669	0	30	-1.0	-43.30	286.89	0.19	-43.11
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833670	0	37	-1.0	-41.83	310.14	0.98	-40.85
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)C(N)=NO1	REAL250004833671	0	35	-1.0	-43.05	293.03	0.47	-42.58
CC1=COC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)=C1C	REAL250004833672	0	32	-1.0	-46.91	291.76	-0.12	-47.03
CC1=C(S(=O)(=O)[N-]C(=O)COC(F)F)C(N)=NO1	REAL250004833673	0	26	-1.0	-42.51	255.67	-2.00	-44.51
CC1=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)C(N)=NO1	REAL250004833674	0	28	-1.0	-45.02	268.82	-3.34	-48.36
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833675	0	32	-1.0	-48.03	296.36	-0.05	-48.08
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)C(N)=NO1	REAL250004833676	0	36	-1.0	-42.93	302.82	1.01	-41.92
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)C(N)=NO1	REAL250004833677	0	36	-1.0	-42.38	305.84	1.63	-40.75
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833678	0	32	-1.0	-43.62	286.38	0.44	-43.18
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C(N)=NO1	REAL250004833679	0	26	-1.0	-41.80	254.87	-0.80	-42.60
CC1=C(S(=O)(=O)[N-]C(=O)CCCC(C)C)C(N)=NO1	REAL250004833680	0	37	-1.0	-41.80	313.41	1.10	-40.70
CC1=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)C(N)=NO1	REAL250004833681	0	25	-1.0	-47.07	255.06	-2.03	-49.10
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833682	0	31	-1.0	-46.67	291.93	-0.16	-46.83
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833683	0	32	-1.0	-43.57	282.37	0.33	-43.24
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833684	0	32	-1.0	-42.32	280.54	-0.14	-42.46
CC1=C(S(=O)(=O)[N-]C(=O)CSC2CC2)C(N)=NO1	REAL250004833685	0	30	-1.0	-42.99	286.44	0.40	-42.59
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C(N)=NO1	REAL250004833686	0	33	-1.0	-44.05	296.63	1.27	-42.78
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833687	0	35	-1.0	-42.81	300.93	0.55	-42.26
CCC1CC1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833688	0	32	-1.0	-43.11	279.17	0.49	-42.62
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)C(N)=NO1	REAL250004833689	0	31	-1.0	-47.15	279.46	-0.30	-47.45
CC1=C(S(=O)(=O)[N-]C(=O)CCCC#N)C(N)=NO1	REAL250004833690	0	29	-1.0	-45.47	273.70	-0.45	-45.92
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)C(N)=NO1	REAL250004833691	0	30	-1.0	-50.05	280.43	-0.14	-50.19
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833692	0	35	-1.0	-44.57	302.46	-0.21	-44.78
CC1=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)C(N)=NO1	REAL250004833693	0	29	-1.0	-52.71	273.93	-1.72	-54.43
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833694	0	35	-1.0	-43.55	306.13	1.25	-42.30
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)C(N)=NO1	REAL250004833695	0	25	-1.0	-43.19	256.22	-2.31	-45.50
CC1=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)C(N)=NO1	REAL250004833696	0	35	-1.0	-41.83	305.94	1.37	-40.46
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C(N)=NO1	REAL250004833697	0	32	-1.0	-42.28	281.61	0.43	-41.85
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)C(N)=NO1	REAL250004833698	0	28	-1.0	-48.12	269.43	-3.19	-51.31
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)C(N)=NO1	REAL250004833699	0	29	-1.0	-44.74	269.21	0.13	-44.61
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833700	0	33	-1.0	-41.69	295.24	0.54	-41.15
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)C(N)=NO1	REAL250004833701	0	30	-1.0	-40.82	272.62	-2.46	-43.28
CC1=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)C(N)=NO1	REAL250004833702	0	32	-1.0	-42.27	291.93	0.35	-41.92
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)C(N)=NO1	REAL250004833703	0	35	-1.0	-43.76	296.40	0.69	-43.07
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)C(N)=NO1	REAL250004833704	0	36	-1.0	-44.97	305.55	1.47	-43.50
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)C(N)=NO1	REAL250004833705	0	30	-1.0	-48.52	282.59	-1.76	-50.28
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)C(N)=NO1	REAL250004833706	0	35	-1.0	-42.74	298.21	0.91	-41.83
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833707	0	32	-1.0	-53.11	292.37	-1.03	-54.14
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)N(C)N=C1	REAL250004833708	0	32	-1.0	-41.62	287.39	-0.54	-42.16
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C(N)=NO1	REAL250004833709	0	28	-1.0	-38.37	270.82	-0.60	-38.97
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)C(N)=NO1	REAL250004833710	0	34	-1.0	-43.59	289.96	1.03	-42.56
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)C(N)=NO1	REAL250004833711	0	36	-1.0	-42.94	301.74	1.42	-41.52
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C(N)=NO1	REAL250004833712	0	30	-1.0	-44.12	274.30	0.52	-43.60
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)C(N)=NO1	REAL250004833713	0	29	-1.0	-42.48	272.45	-0.10	-42.58
CC1=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)C(N)=NO1	REAL250004833714	0	30	-1.0	-44.05	277.92	0.32	-43.73
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C(N)=NO1	REAL250004833715	0	29	-1.0	-39.81	267.75	-0.21	-40.02
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833716	0	35	-1.0	-41.86	296.61	0.40	-41.46
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)C(N)=NO1	REAL250004833717	0	36	-1.0	-43.32	308.03	1.37	-41.95
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)=N1	REAL250004833718	0	32	-1.0	-53.15	295.24	-0.85	-54.00
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C(N)=NO1	REAL250004833719	0	26	-1.0	-41.87	249.61	-0.92	-42.79
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)C(N)=NO1	REAL250004833720	0	36	-1.0	-43.93	310.24	1.53	-42.40
COC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CC1	REAL250004833721	0	30	-1.0	-43.61	275.15	-2.09	-45.70
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C(N)=NO1	REAL250004833722	0	31	-1.0	-40.99	279.46	-0.78	-41.77
CC1=C(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)C(N)=NO1	REAL250004833723	0	32	-1.0	-51.20	293.38	-0.99	-52.19
CC1=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)C(N)=NO1	REAL250004833724	0	32	-1.0	-39.58	281.64	0.18	-39.40
CC1=C(S(=O)(=O)[N-]C(=O)CCCCC#N)C(N)=NO1	REAL250004833725	0	32	-1.0	-43.14	295.20	0.33	-42.81
CC1=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C(N)=NO1	REAL250004833726	0	29	-1.0	-39.97	267.38	-0.23	-40.20
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)C(N)=NO1	REAL250004833727	0	36	-1.0	-44.49	312.71	1.76	-42.73
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C(N)=NO1	REAL250004833728	0	31	-1.0	-45.12	279.26	-1.78	-46.90
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833729	0	37	-1.0	-43.36	307.50	0.71	-42.65
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)C(N)=NO1	REAL250004833730	0	33	-1.0	-43.61	285.75	0.82	-42.79
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)C(N)=NO1	REAL250004833731	0	36	-1.0	-44.01	300.02	1.38	-42.63
CC1=C(CC(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)OC=C1	REAL250004833732	0	32	-1.0	-44.74	292.65	0.01	-44.73
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)C(N)=NO1	REAL250004833733	0	35	-1.0	-44.10	294.78	0.51	-43.59
CC1=C(S(=O)(=O)[N-]C(=O)COCC(F)F)C(N)=NO1	REAL250004833734	0	29	-1.0	-49.44	278.94	-1.09	-50.53
CCCC=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833735	0	32	-1.0	-43.64	287.52	0.41	-43.23
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833736	0	29	-1.0	-46.11	271.67	-0.80	-46.91
COCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833737	0	33	-1.0	-42.94	294.79	-2.20	-45.14
COC1CC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)C1	REAL250004833738	0	33	-1.0	-45.34	292.62	-1.51	-46.85
CC1=C(S(=O)(=O)[N-]C(=O)C(C)CF)C(N)=NO1	REAL250004833739	0	28	-1.0	-37.84	257.69	-0.96	-38.80
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)C(N)=NO1	REAL250004833740	0	28	-1.0	-41.99	264.83	-5.18	-47.17
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833741	0	32	-1.0	-43.05	293.25	0.83	-42.22
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833741	1	33	0.0	-42.03	295.63	1.30	-40.73
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C(N)=NO1	REAL250004833742	0	31	-1.0	-43.53	278.62	-1.58	-45.11
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C(N)=NO1	REAL250004833743	0	33	-1.0	-43.14	286.90	0.86	-42.28
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C(N)=NO1	REAL250004833744	0	33	-1.0	-43.00	291.53	0.91	-42.09
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833745	0	32	-1.0	-45.77	293.32	-0.85	-46.62
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833746	0	28	-1.0	-40.33	266.56	-1.42	-41.75
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)C(N)=NO1	REAL250004833747	0	29	-1.0	-48.49	270.78	-0.49	-48.98
CC1=C(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)C(N)=NO1	REAL250004833748	0	36	-1.0	-45.48	302.02	1.34	-44.14
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833749	0	35	-1.0	-45.85	299.65	-0.28	-46.13
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)C(N)=NO1	REAL250004833750	0	36	-1.0	-44.41	311.83	1.70	-42.71
CC1=C(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)C(N)=NO1	REAL250004833751	0	36	-1.0	-44.25	312.98	1.85	-42.40
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)C(N)=NO1	REAL250004833752	0	36	-1.0	-44.69	306.07	1.29	-43.40
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C(N)=NO1	REAL250004833753	0	27	-1.0	-48.16	260.95	-2.36	-50.52
COCC=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833754	0	30	-1.0	-44.69	278.29	-2.09	-46.78
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)C(N)=NO1	REAL250004833755	0	27	-1.0	-39.23	273.61	-0.96	-40.19
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833756	0	28	-1.0	-48.54	265.79	-1.58	-50.12
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)C(N)=NO1	REAL250004833757	0	36	-1.0	-43.45	308.39	1.84	-41.61
CC1=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)C(N)=NO1	REAL250004833758	0	27	-1.0	-46.64	263.74	-3.79	-50.43
CC1=COC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)=C1	REAL250004833759	0	29	-1.0	-46.23	274.39	-0.79	-47.02
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)NC=N1	REAL250004833760	0	29	-1.0	-43.80	269.20	-1.42	-45.22
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833761	0	37	-1.0	-41.63	307.37	1.59	-40.04
CC1=C(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)C(N)=NO1	REAL250004833762	0	34	-1.0	-45.79	307.89	1.98	-43.81
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)C(N)=NO1	REAL250004833763	0	36	-1.0	-42.40	299.52	1.30	-41.10
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)C(N)=NO1	REAL250004833764	0	36	-1.0	-42.51	316.95	2.04	-40.47
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833765	0	35	-1.0	-40.05	293.20	0.55	-39.50
CC1=C(S(=O)(=O)[N-]C(=O)COC2CC2)C(N)=NO1	REAL250004833766	0	30	-1.0	-45.02	276.27	-0.62	-45.64
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)C(N)=NO1	REAL250004833767	0	33	-1.0	-46.15	289.09	-0.54	-46.69
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CC1	REAL250004833768	0	36	-1.0	-42.37	305.87	1.25	-41.12
CC1=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)C(N)=NO1	REAL250004833769	0	36	-1.0	-43.55	301.28	1.77	-41.78
CC1=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C(N)=NO1	REAL250004833770	0	33	-1.0	-43.62	286.02	1.25	-42.37
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)C(N)=NO1	REAL250004833771	0	36	-1.0	-43.54	303.58	1.22	-42.32
C#CCSCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833772	0	28	-1.0	-44.10	281.65	0.11	-43.99
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C(N)=NO1	REAL250004833773	0	27	-1.0	-52.45	261.54	-2.07	-54.52
CC1=C(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)C(N)=NO1	REAL250004833774	0	32	-1.0	-45.06	288.89	-0.04	-45.10
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)C(N)=NO1	REAL250004833775	0	28	-1.0	-42.03	266.34	-1.35	-43.38
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C(N)=NO1	REAL250004833776	0	33	-1.0	-45.58	288.40	0.81	-44.77
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)C(N)=NO1	REAL250004833777	0	36	-1.0	-42.61	303.30	1.44	-41.17
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)C(N)=NO1	REAL250004833778	0	33	-1.0	-43.77	286.73	0.57	-43.20
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833779	0	35	-1.0	-40.96	302.89	0.86	-40.10
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)C(N)=NO1	REAL250004833780	0	26	-1.0	-41.06	258.93	-1.35	-42.41
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)C(N)=NO1	REAL250004833781	0	33	-1.0	-42.96	286.33	0.56	-42.40
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833782	0	32	-1.0	-43.70	290.96	-3.42	-47.12
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)C(N)=NO1	REAL250004833783	0	36	-1.0	-41.61	289.70	1.67	-39.94
CC1=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)C(N)=NO1	REAL250004833784	0	35	-1.0	-41.94	300.79	0.94	-41.00
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C(N)=NO1	REAL250004833785	0	29	-1.0	-46.66	263.61	-0.36	-47.02
COC1(CC(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CC1	REAL250004833786	0	33	-1.0	-46.07	293.09	-0.10	-46.17
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C(N)=NO1	REAL250004833787	0	29	-1.0	-45.60	269.90	-0.15	-45.75
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)C(N)=NO1	REAL250004833788	0	31	-1.0	-38.07	276.78	-0.46	-38.53
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)C(N)=NO1	REAL250004833789	0	31	-1.0	-45.26	277.40	-0.48	-45.74
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)C(N)=NO1	REAL250004833790	0	32	-1.0	-40.93	285.79	0.41	-40.52
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833791	0	35	-1.0	-41.90	308.80	1.04	-40.86
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C(N)=NO1	REAL250004833792	0	27	-1.0	-39.14	264.59	-0.57	-39.71
CC1=C(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])C(N)=NO1	REAL250004833793	0	30	-1.0	-44.07	281.95	-0.56	-44.63
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C(N)=NO1	REAL250004833794	0	27	-1.0	-50.39	259.94	-0.68	-51.07
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833795	0	32	-1.0	-41.49	287.27	0.25	-41.24
CCC(C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N)C(C)C	REAL250004833796	0	37	-1.0	-41.69	302.23	1.36	-40.33
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N)C(C)C	REAL250004833797	0	35	-1.0	-43.60	298.91	0.80	-42.80
CC(C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N)=C1CC1	REAL250004833798	0	30	-1.0	-45.43	277.33	0.55	-44.88
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C(N)=NO1	REAL250004833799	0	29	-1.0	-43.36	265.81	-0.37	-43.73
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833800	0	28	-1.0	-41.05	259.31	-0.93	-41.98
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)C(N)=NO1	REAL250004833801	0	35	-1.0	-44.22	292.06	0.54	-43.68
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833802	0	33	-1.0	-50.96	297.18	-0.14	-51.10
C#CC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CCCC1	REAL250004833803	0	34	-1.0	-44.72	300.63	1.03	-43.69
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)C(N)=NO1	REAL250004833804	0	33	-1.0	-40.99	293.11	0.16	-40.83
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)C(N)=NO1	REAL250004833805	0	32	-1.0	-43.87	291.63	-1.24	-45.11
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CCO1	REAL250004833806	0	31	-1.0	-43.68	275.99	-1.06	-44.74
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833807	0	33	-1.0	-46.31	295.07	1.44	-44.87
CC1=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C(N)=NO1	REAL250004833808	0	29	-1.0	-43.23	269.03	-4.91	-48.14
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2F)C(N)=NO1	REAL250004833809	0	26	-1.0	-46.91	248.08	-0.90	-47.81
CC1=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)C(N)=NO1	REAL250004833810	0	27	-1.0	-43.49	261.68	-2.58	-46.07
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833811	0	35	-1.0	-41.86	305.02	1.03	-40.83
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C(N)=NO1	REAL250004833812	0	30	-1.0	-44.02	276.91	0.44	-43.58
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)C(N)=NO1	REAL250004833813	0	32	-1.0	-41.14	291.23	0.63	-40.51
CC1=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)C(N)=NO1	REAL250004833814	0	28	-1.0	-41.91	263.76	-5.14	-47.05
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)C(N)=NO1	REAL250004833815	0	28	-1.0	-41.89	265.46	-5.17	-47.06
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833816	0	33	-1.0	-44.87	292.70	1.17	-43.70
CC1=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)C(N)=NO1	REAL250004833817	0	33	-1.0	-40.36	297.23	-0.93	-41.29
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)C(N)=NO1	REAL250004833818	0	32	-1.0	-44.21	283.34	0.16	-44.05
CCSC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833819	0	32	-1.0	-44.22	294.43	0.15	-44.07
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)C(N)=NO1	REAL250004833820	0	31	-1.0	-40.04	280.83	-0.14	-40.18
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(N)=NO1	REAL250004833821	0	29	-1.0	-43.81	264.33	-0.31	-44.12
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)C(N)=NO1	REAL250004833822	0	34	-1.0	-40.62	296.26	0.32	-40.30
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833823	0	29	-1.0	-40.21	282.68	0.12	-40.09
CCC(CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N)OC	REAL250004833824	0	35	-1.0	-42.92	299.94	-0.46	-43.38
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)C(N)=NO1	REAL250004833825	0	35	-1.0	-43.87	303.69	1.05	-42.82
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C(N)=NO1	REAL250004833826	0	31	-1.0	-45.86	275.46	-1.79	-47.65
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C(N)=NO1	REAL250004833827	0	33	-1.0	-42.55	285.36	0.70	-41.85
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C(N)=NO1	REAL250004833828	0	31	-1.0	-42.87	281.97	-0.59	-43.46
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)C(N)=NO1	REAL250004833829	0	30	-1.0	-41.73	280.98	-0.75	-42.48
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C(N)=NO1	REAL250004833830	0	32	-1.0	-36.74	288.81	-0.35	-37.09
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)C(N)=NO1	REAL250004833831	0	32	-1.0	-43.27	284.32	0.19	-43.08
CCSCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833832	0	29	-1.0	-42.89	275.87	-0.41	-43.30
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)C(N)=NO1	REAL250004833833	0	33	-1.0	-46.43	289.83	-0.37	-46.80
CC1=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)C(N)=NO1	REAL250004833834	0	33	-1.0	-41.14	297.21	0.46	-40.68
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)C(N)=NO1	REAL250004833835	0	36	-1.0	-42.70	304.30	1.43	-41.27
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)C(N)=NO1	REAL250004833836	0	36	-1.0	-42.75	307.37	1.29	-41.46
CC1=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C(N)=NO1	REAL250004833837	0	33	-1.0	-43.24	285.11	0.96	-42.28
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833838	0	33	-1.0	-44.04	301.20	1.07	-42.97
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)C(N)=NO1	REAL250004833839	0	33	-1.0	-42.49	287.39	0.78	-41.71
CC1=C(S(=O)(=O)[N-]C(=O)CCCCCF)C(N)=NO1	REAL250004833840	0	34	-1.0	-42.86	302.43	0.73	-42.13
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)C(N)=NO1	REAL250004833841	0	29	-1.0	-43.51	270.23	-2.10	-45.61
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)C(N)=NO1	REAL250004833842	0	30	-1.0	-46.41	278.03	0.30	-46.11
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)C(N)=NO1	REAL250004833843	0	36	-1.0	-42.52	304.89	1.65	-40.87
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)C(N)=NO1	REAL250004833844	0	31	-1.0	-43.88	276.03	-1.54	-45.42
C=CC1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CCC1	REAL250004833845	0	33	-1.0	-44.60	286.41	0.85	-43.75
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)C(N)=NO1	REAL250004833846	0	33	-1.0	-45.14	291.07	0.81	-44.33
CC1=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)C(N)=NO1	REAL250004833847	0	27	-1.0	-43.22	259.94	-1.30	-44.52
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250004833848	0	29	-1.0	-44.51	265.38	-1.69	-46.20
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C(N)=NO1	REAL250004833849	0	33	-1.0	-43.58	285.47	0.78	-42.80
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)C(N)=NO1	REAL250004833850	0	31	-1.0	-49.70	287.41	-0.60	-50.30
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)=NN1C	REAL250004833851	0	32	-1.0	-53.42	293.26	-1.25	-54.67
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)C(N)=NO1	REAL250004833852	0	36	-1.0	-42.72	311.62	1.72	-41.00
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C(N)=NO1	REAL250004833853	0	26	-1.0	-42.01	253.34	-0.75	-42.76
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C(N)=NO1	REAL250004833854	0	26	-1.0	-42.29	253.34	-0.76	-43.05
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)C(N)=NO1	REAL250004833855	0	33	-1.0	-45.57	292.37	0.86	-44.71
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)C(N)=NO1	REAL250004833856	0	29	-1.0	-48.42	269.67	-0.46	-48.88
CC1=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)C(N)=NO1	REAL250004833857	0	32	-1.0	-41.70	284.35	0.33	-41.37
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C(N)=NO1	REAL250004833858	0	31	-1.0	-42.13	276.81	-1.98	-44.11
CC1=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C(N)=NO1	REAL250004833859	0	32	-1.0	-42.79	274.05	0.39	-42.40
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)C(N)=NO1	REAL250004833860	0	33	-1.0	-42.78	283.01	-1.78	-44.56
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)C(N)=NO1	REAL250004833861	0	29	-1.0	-41.76	268.88	0.03	-41.73
CC1=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)C(N)=NO1	REAL250004833862	0	29	-1.0	-37.53	281.29	-1.24	-38.77
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CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833883	0	33	-1.0	-51.10	290.52	2.02	-49.08
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833884	0	38	-1.0	-48.99	321.39	2.76	-46.23
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CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833886	0	36	-1.0	-51.89	315.62	1.74	-50.15
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CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833888	0	38	-1.0	-48.93	315.63	3.24	-45.69
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CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833890	0	35	-1.0	-49.54	299.50	2.00	-47.54
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CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833892	0	32	-1.0	-49.04	281.37	1.37	-47.67
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833893	0	35	-1.0	-48.84	303.82	2.25	-46.59
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COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833897	0	33	-1.0	-51.45	293.77	0.79	-50.66
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833898	0	36	-1.0	-51.59	315.67	1.79	-49.80
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833899	0	36	-1.0	-51.13	316.90	1.85	-49.28
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833900	0	36	-1.0	-50.53	314.91	1.64	-48.89
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833901	0	38	-1.0	-50.65	315.48	2.39	-48.26
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833902	0	36	-1.0	-50.86	313.64	1.33	-49.53
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CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833909	0	38	-1.0	-49.04	315.39	2.56	-46.48
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833910	0	36	-1.0	-52.69	307.27	1.23	-51.46
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833911	0	38	-1.0	-49.74	320.99	2.76	-46.98
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CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)CC1	REAL250004833915	0	36	-1.0	-52.23	313.67	2.68	-49.55
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CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833918	0	36	-1.0	-47.02	316.35	0.74	-46.28
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)CCC1	REAL250004833919	0	36	-1.0	-51.40	306.07	2.53	-48.87
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CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833923	0	33	-1.0	-52.24	291.26	2.07	-50.17
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)C1	REAL250004833924	0	36	-1.0	-50.25	307.29	2.59	-47.66
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)CC1	REAL250004833925	0	33	-1.0	-51.02	291.04	2.16	-48.86
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833926	0	31	-1.0	-50.26	296.48	1.61	-48.65
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833927	0	36	-1.0	-50.48	307.94	2.70	-47.78
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833928	0	36	-1.0	-50.50	307.94	2.70	-47.80
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)COC1	REAL250004833929	0	34	-1.0	-46.64	298.06	-0.18	-46.82
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833930	0	33	-1.0	-47.07	299.20	-1.60	-48.67
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CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)CC1	REAL250004833932	0	36	-1.0	-49.12	311.77	2.75	-46.37
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833933	0	38	-1.0	-48.72	317.28	2.74	-45.98
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CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833937	0	29	-1.0	-48.53	260.82	0.70	-47.83
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833938	0	36	-1.0	-52.61	312.24	2.76	-49.85
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833939	0	36	-1.0	-51.18	314.15	2.92	-48.26
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833940	0	36	-1.0	-51.00	311.84	2.78	-48.22
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CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833942	0	36	-1.0	-50.55	308.65	2.93	-47.62
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CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833944	0	36	-1.0	-49.51	311.09	2.87	-46.64
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)CC1F	REAL250004833946	0	33	-1.0	-55.14	295.73	2.26	-52.88
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COC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)CC1	REAL250004833948	0	34	-1.0	-50.70	303.52	0.38	-50.32
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CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833950	0	36	-1.0	-51.00	317.00	2.85	-48.15
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004833951	0	32	-1.0	-44.33	287.17	1.48	-42.85
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CC(C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1)=C1CC1	REAL250004833959	0	34	-1.0	-52.81	305.74	3.02	-49.79
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O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC2CCC1C2	REAL250004833972	0	34	-1.0	-45.64	293.99	3.08	-42.56
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CC=C(F)C=C1	REAL250004833973	0	27	-1.0	-42.58	272.00	2.71	-39.87
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CC=CN=C1	REAL250004833974	0	26	-1.0	-45.30	260.57	0.88	-44.42
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CC=CO1	REAL250004833975	0	24	-1.0	-47.39	248.02	0.55	-46.84
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004833976	0	28	-1.0	-47.09	280.54	1.93	-45.16
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CC=CC=C1F	REAL250004833977	0	27	-1.0	-52.17	270.15	2.70	-49.47
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CC=CC=C1	REAL250004833978	0	27	-1.0	-48.16	265.60	2.65	-45.51
CC(C)CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004833979	0	29	-1.0	-42.74	266.19	1.58	-41.16
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CCCCC1	REAL250004833980	0	33	-1.0	-44.38	290.14	2.80	-41.58
CCCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004833981	0	32	-1.0	-42.95	292.46	2.57	-40.38
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CSC=C1	REAL250004833982	0	24	-1.0	-46.88	256.76	1.52	-45.36
CC1=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C=CO1	REAL250004833983	0	27	-1.0	-46.73	266.34	1.30	-45.43
O=C(CC1C=CCC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004833984	0	31	-1.0	-44.87	283.33	2.75	-42.12
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=COC=C1	REAL250004833985	0	24	-1.0	-48.07	248.34	0.55	-47.52
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CCC1	REAL250004833986	0	27	-1.0	-44.69	254.15	1.52	-43.17
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CCCC1	REAL250004833987	0	30	-1.0	-44.37	271.02	2.12	-42.25
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004833988	0	30	-1.0	-46.75	281.65	3.27	-43.48
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CC=CC(F)=C1	REAL250004833989	0	27	-1.0	-46.37	272.01	2.71	-43.66
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CC=CS1	REAL250004833990	0	24	-1.0	-46.19	256.78	1.57	-44.62
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004833991	0	32	-1.0	-41.28	281.15	2.04	-39.24
CC1=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C=NN1C	REAL250004833992	0	30	-1.0	-47.36	285.55	0.79	-46.57
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=N1	REAL250004833993	0	29	-1.0	-51.18	283.04	1.36	-49.82
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=C1	REAL250004833994	0	30	-1.0	-48.76	287.00	3.31	-45.45
CCOCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004833995	0	27	-1.0	-45.84	262.54	0.47	-45.37
CC(C)=CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004833996	0	27	-1.0	-45.07	257.44	1.51	-43.56
CC(C)CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004833997	0	32	-1.0	-43.15	288.53	2.31	-40.84
CN1C=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C=N1	REAL250004833998	0	27	-1.0	-46.83	270.00	0.34	-46.49
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC=CCC1	REAL250004833999	0	31	-1.0	-43.87	281.98	2.68	-41.19
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=C(C)O1	REAL250004834000	0	30	-1.0	-46.95	288.24	2.13	-44.82
N#CCSCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834001	0	25	-1.0	-46.43	271.84	1.31	-45.12
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834002	0	28	-1.0	-48.78	269.68	2.50	-46.28
COC(=O)NCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834003	0	28	-1.0	-40.02	277.46	-2.66	-42.68
CSC(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834004	0	27	-1.0	-45.36	269.58	1.26	-44.10
CCSCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834005	0	30	-1.0	-41.22	294.16	2.37	-38.85
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)O1	REAL250004834006	0	30	-1.0	-47.91	291.42	2.16	-45.75
CCC1=NNC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=C1	REAL250004834007	0	30	-1.0	-42.50	290.11	0.27	-42.23
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1COCCO1	REAL250004834008	0	29	-1.0	-45.35	273.09	-0.48	-45.83
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834009	0	29	-1.0	-41.38	282.08	1.93	-39.45
COCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834010	0	30	-1.0	-44.75	283.13	0.08	-44.67
CCOC(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834011	0	30	-1.0	-46.46	282.76	1.17	-45.29
CCOCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834012	0	33	-1.0	-44.73	304.99	1.05	-43.68
CC(C)OCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834013	0	33	-1.0	-41.70	303.77	1.03	-40.67
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834014	0	28	-1.0	-52.65	270.94	1.10	-51.55
O=C(COCC1CC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834015	0	31	-1.0	-46.38	294.21	2.05	-44.33
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C=C1	REAL250004834016	0	30	-1.0	-48.21	287.00	3.32	-44.89
O=C(CC1CCCC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834017	0	33	-1.0	-43.71	291.16	2.84	-40.87
CC1CC1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834018	0	27	-1.0	-45.13	259.85	1.71	-43.42
CCC(CC)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834019	0	32	-1.0	-43.08	282.77	2.78	-40.30
CCCCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834020	0	35	-1.0	-42.84	313.96	3.36	-39.48
CC(=O)NCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834021	0	30	-1.0	-50.61	288.75	-1.43	-52.04
O=C(CC1CCCO1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834022	0	31	-1.0	-48.81	284.06	1.26	-47.55
CCOC1CC1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834023	0	31	-1.0	-43.05	294.05	0.93	-42.12
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834024	0	28	-1.0	-39.95	271.99	1.24	-38.71
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834025	0	30	-1.0	-42.21	287.20	-1.23	-43.44
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)O1	REAL250004834026	0	27	-1.0	-48.05	269.93	1.37	-46.68
C=CCSCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834027	0	28	-1.0	-44.30	285.30	2.13	-42.17
CC1=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)OC=C1	REAL250004834028	0	27	-1.0	-47.82	265.90	1.19	-46.63
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)N1C	REAL250004834029	0	31	-1.0	-49.15	289.83	3.00	-46.15
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834030	0	30	-1.0	-43.35	290.12	2.15	-41.20
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834031	0	30	-1.0	-43.05	290.36	1.21	-41.84
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834032	0	30	-1.0	-44.46	284.03	0.23	-44.23
CC(C)SCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834033	0	30	-1.0	-44.74	290.76	2.20	-42.54
CSCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834034	0	24	-1.0	-44.14	251.02	0.68	-43.46
CCC(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834035	0	29	-1.0	-43.76	266.64	1.55	-42.21
CSCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834036	0	27	-1.0	-41.02	272.70	1.49	-39.53
CC(C)(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834037	0	29	-1.0	-43.85	268.39	1.45	-42.40
CCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834038	0	29	-1.0	-42.95	270.96	1.79	-41.16
O=C(CC1CC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834039	0	27	-1.0	-43.57	258.90	1.78	-41.79
CCCSCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834040	0	30	-1.0	-44.16	293.99	2.37	-41.79
CC(=CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CC1	REAL250004834041	0	31	-1.0	-44.93	285.56	2.95	-41.98
O=C(C=C1CCCC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834042	0	31	-1.0	-46.58	283.39	2.82	-43.76
COC(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834043	0	27	-1.0	-46.22	260.90	0.21	-46.01
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=C1	REAL250004834044	0	30	-1.0	-44.25	286.47	1.38	-42.87
CCOC(CC)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834045	0	33	-1.0	-45.42	303.79	2.03	-43.39
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834046	0	33	-1.0	-44.37	300.63	3.05	-41.32
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834047	0	26	-1.0	-58.33	269.49	-2.65	-60.98
COC(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834048	0	27	-1.0	-46.22	260.90	0.21	-46.01
CC(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CC1	REAL250004834049	0	33	-1.0	-42.66	295.85	3.03	-39.63
CC(C)OCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834050	0	30	-1.0	-46.17	282.81	1.20	-44.97
C=CCCOCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834051	0	31	-1.0	-45.52	296.85	1.83	-43.69
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CNC(=O)C1	REAL250004834052	0	28	-1.0	-40.71	268.50	-2.19	-42.90
CCCOCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834053	0	30	-1.0	-45.76	284.04	1.27	-44.49
COCCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834054	0	33	-1.0	-42.67	304.63	0.86	-41.81
CCC(OC)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834055	0	30	-1.0	-44.96	282.05	1.05	-43.91
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834056	0	27	-1.0	-43.47	264.53	0.81	-42.66
CN1C=C(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)C=N1	REAL250004834057	0	30	-1.0	-46.53	290.79	1.02	-45.51
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834058	0	32	-1.0	-44.63	282.62	1.94	-42.69
COC(C)CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834059	0	30	-1.0	-44.82	280.77	0.79	-44.03
CCCC(C)CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834060	0	35	-1.0	-42.53	305.91	3.00	-39.53
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CCCOC1	REAL250004834061	0	31	-1.0	-42.32	281.14	0.41	-41.91
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CSC=N1	REAL250004834062	0	23	-1.0	-49.50	251.31	-0.54	-50.04
CCC=C(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834063	0	30	-1.0	-46.22	278.97	2.44	-43.78
CC1=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)N=CO1	REAL250004834064	0	26	-1.0	-48.37	262.42	-2.11	-50.48
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCCC1	REAL250004834065	0	33	-1.0	-45.31	290.35	2.64	-42.67
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=COC=N1	REAL250004834066	0	23	-1.0	-48.23	242.85	-2.93	-51.16
O=C(CC1=CCCCC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834067	0	34	-1.0	-44.14	303.86	3.45	-40.69
COCC(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834068	0	30	-1.0	-41.55	281.34	0.01	-41.54
C=CCOCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834069	0	28	-1.0	-45.97	275.44	1.04	-44.93
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834070	0	30	-1.0	-48.07	288.13	0.91	-47.16
CCN1C=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C=N1	REAL250004834071	0	30	-1.0	-46.90	291.53	1.22	-45.68
CCCCOCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834072	0	33	-1.0	-45.68	305.53	2.05	-43.63
CSCC(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834073	0	30	-1.0	-41.43	291.11	2.04	-39.39
C=CCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834074	0	27	-1.0	-42.63	262.27	1.57	-41.06
O=C(CCC1CC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834075	0	30	-1.0	-43.06	281.08	2.58	-40.48
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834076	0	32	-1.0	-42.83	282.53	2.07	-40.76
CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C(C)(C)C	REAL250004834077	0	35	-1.0	-41.89	294.41	2.39	-39.50
COC(C)(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834078	0	30	-1.0	-47.38	274.41	0.66	-46.72
CCCC(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834079	0	32	-1.0	-43.83	288.13	2.30	-41.53
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834080	0	35	-1.0	-43.37	304.69	2.70	-40.67
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC=CC1	REAL250004834081	0	28	-1.0	-43.93	263.50	2.02	-41.91
O=C(CC1CCOC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834082	0	31	-1.0	-43.18	282.18	0.28	-42.90
CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1=CC=CO1	REAL250004834083	0	30	-1.0	-46.69	288.82	2.44	-44.25
O=C(CC1CCC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834084	0	30	-1.0	-43.71	275.87	2.31	-41.40
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834085	0	35	-1.0	-41.46	295.38	2.53	-38.93
CCC=CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834086	0	27	-1.0	-45.20	262.64	1.62	-43.58
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834087	0	29	-1.0	-44.54	276.80	1.50	-43.04
CCC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004834088	0	30	-1.0	-45.87	281.02	2.23	-43.64
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)O1	REAL250004834089	0	30	-1.0	-48.47	287.82	2.02	-46.45
O=C(CCC1CCC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834090	0	33	-1.0	-43.29	297.69	3.09	-40.20
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=COCC1	REAL250004834091	0	26	-1.0	-45.61	255.72	0.11	-45.50
CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CC1	REAL250004834092	0	30	-1.0	-43.20	278.46	2.36	-40.84
O=C(CCC1=COC=C1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834093	0	30	-1.0	-44.23	290.11	1.99	-42.24
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834094	0	29	-1.0	-49.85	277.47	1.37	-48.48
CCC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCC1	REAL250004834095	0	33	-1.0	-45.96	291.70	2.55	-43.41
CCOCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834096	0	30	-1.0	-41.37	283.49	0.29	-41.08
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCC1	REAL250004834097	0	30	-1.0	-45.20	273.33	2.05	-43.15
C=CCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834098	0	30	-1.0	-43.02	283.77	2.36	-40.66
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC12CCCC2	REAL250004834099	0	34	-1.0	-46.19	303.77	3.46	-42.73
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC(F)(F)C1	REAL250004834100	0	27	-1.0	-39.40	267.93	1.70	-37.70
CCCC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004834101	0	33	-1.0	-46.26	302.36	2.99	-43.27
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CCCC1	REAL250004834102	0	28	-1.0	-47.06	266.01	2.16	-44.90
CN1C=CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=C1	REAL250004834103	0	28	-1.0	-52.35	274.77	2.17	-50.18
O=C(C=C1CCC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834104	0	28	-1.0	-46.74	267.14	2.24	-44.50
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCCO1	REAL250004834105	0	31	-1.0	-46.44	282.67	0.41	-46.03
CCC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)COC1	REAL250004834106	0	31	-1.0	-45.06	283.17	0.15	-44.91
COCC(C)CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834107	0	33	-1.0	-43.84	299.13	0.69	-43.15
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834108	0	29	-1.0	-44.24	282.81	1.45	-42.79
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834109	0	29	-1.0	-44.66	276.85	1.45	-43.21
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834110	0	33	-1.0	-44.46	292.15	2.83	-41.63
CC=C(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834111	0	27	-1.0	-46.45	258.39	1.62	-44.83
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC12CCC2	REAL250004834112	0	31	-1.0	-45.52	285.79	2.96	-42.56
CCC(CC)CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834113	0	35	-1.0	-43.32	298.50	2.75	-40.57
CCC(=CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC	REAL250004834114	0	33	-1.0	-44.20	297.65	2.97	-41.23
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=C1	REAL250004834115	0	29	-1.0	-45.51	282.02	1.51	-44.00
CC1CCC(=CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004834116	0	34	-1.0	-45.88	303.27	3.45	-42.43
CC(C)C1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004834117	0	33	-1.0	-46.32	293.82	2.60	-43.72
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CCSC1	REAL250004834118	0	28	-1.0	-40.19	272.74	1.83	-38.36
CC1CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004834119	0	30	-1.0	-44.51	275.69	2.18	-42.33
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004834120	0	27	-1.0	-45.08	258.18	1.71	-43.37
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=C1	REAL250004834121	0	30	-1.0	-49.05	291.03	2.04	-47.01
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834122	0	34	-1.0	-42.78	312.16	3.76	-39.02
CSC=CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834123	0	25	-1.0	-44.28	263.62	1.16	-43.12
O=C([N-]S(=O)(=O)CCC(F)(F)F)C(C1CC1)C1CC1	REAL250004834124	0	34	-1.0	-43.02	306.13	4.25	-38.77
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834125	0	30	-1.0	-44.28	275.09	2.19	-42.09
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)N=C1	REAL250004834126	0	29	-1.0	-50.42	282.88	1.40	-49.02
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)O1	REAL250004834127	0	30	-1.0	-46.61	290.64	2.19	-44.42
COCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834128	0	33	-1.0	-42.10	299.99	0.65	-41.45
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834129	0	27	-1.0	-45.57	268.72	1.37	-44.20
CSC(C)CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834130	0	30	-1.0	-45.01	288.52	2.03	-42.98
CCC(SC)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834131	0	30	-1.0	-42.01	290.23	2.07	-39.94
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CCCCO1	REAL250004834132	0	31	-1.0	-47.52	282.21	1.52	-46.00
CC1=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCC1	REAL250004834133	0	31	-1.0	-46.90	284.23	2.83	-44.07
CCC(C)OCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834134	0	33	-1.0	-46.42	303.58	2.01	-44.41
CC1(C)CC1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834135	0	30	-1.0	-44.26	275.08	2.19	-42.07
O=C([N-]S(=O)(=O)CCC(F)(F)F)C12CCC(CC1)C2	REAL250004834136	0	34	-1.0	-46.60	296.48	3.04	-43.56
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)COC1	REAL250004834137	0	28	-1.0	-46.21	264.93	-0.64	-46.85
CC1CCCC1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834138	0	33	-1.0	-44.55	287.10	2.59	-41.96
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834139	0	33	-1.0	-46.63	296.84	1.60	-45.03
C#CCCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834140	0	31	-1.0	-43.03	298.24	3.09	-39.94
COCC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004834141	0	31	-1.0	-47.74	289.04	1.46	-46.28
CC1=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)OC=N1	REAL250004834142	0	26	-1.0	-44.97	260.69	-2.17	-47.14
CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=C1CCCC1	REAL250004834143	0	34	-1.0	-46.94	300.80	3.60	-43.34
C#CCOCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834144	0	29	-1.0	-42.41	289.28	0.83	-41.58
CC1CCC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004834145	0	33	-1.0	-44.47	292.65	2.76	-41.71
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CC=[N+]([O-])C=C1	REAL250004834146	0	27	-1.0	-44.22	273.01	1.25	-42.97
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CN=CN=C1	REAL250004834147	0	25	-1.0	-40.78	255.50	0.67	-40.11
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834148	0	35	-1.0	-45.20	298.55	2.41	-42.79
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CCOCC1	REAL250004834149	0	29	-1.0	-46.02	272.66	0.43	-45.59
CC#CCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834150	0	31	-1.0	-45.58	298.57	3.27	-42.31
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCOC1	REAL250004834151	0	31	-1.0	-41.79	281.43	0.05	-41.74
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1C=CCCC1	REAL250004834152	0	31	-1.0	-44.37	281.62	2.68	-41.69
COC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCC1	REAL250004834153	0	31	-1.0	-43.95	282.57	0.48	-43.47
CC(=O)NCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834154	0	27	-1.0	-41.56	266.62	-2.06	-43.62
C#CCCCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834155	0	34	-1.0	-44.62	319.74	3.88	-40.74
COC(C)CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834156	0	33	-1.0	-44.30	302.67	0.86	-43.44
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834157	0	35	-1.0	-43.02	300.55	2.70	-40.32
C=CCC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCC1	REAL250004834158	0	34	-1.0	-44.43	303.46	3.79	-40.64
C#CCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834159	0	28	-1.0	-44.42	276.74	2.31	-42.11
CC1(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004834160	0	30	-1.0	-43.03	278.89	2.25	-40.78
CCC(C)CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834161	0	32	-1.0	-42.71	284.42	2.24	-40.47
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834162	0	27	-1.0	-45.12	259.86	1.71	-43.41
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834163	0	29	-1.0	-47.56	283.02	1.64	-45.92
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=CO1	REAL250004834164	0	27	-1.0	-48.26	270.24	1.38	-46.88
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834165	0	27	-1.0	-50.81	267.05	-0.32	-51.13
CC1CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CO1	REAL250004834166	0	31	-1.0	-41.40	283.33	0.36	-41.04
CC(C)C(F)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834167	0	29	-1.0	-43.37	274.50	1.57	-41.80
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834168	0	30	-1.0	-43.62	286.34	1.66	-41.96
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CCCCCC1	REAL250004834169	0	34	-1.0	-47.17	296.57	3.45	-43.72
O=C(CC1=COC=C1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834170	0	27	-1.0	-44.79	268.71	1.19	-43.60
COC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C(C)C	REAL250004834171	0	33	-1.0	-45.49	300.05	1.62	-43.87
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1(F)CCCC1	REAL250004834172	0	30	-1.0	-43.32	277.94	2.15	-41.17
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834173	0	27	-1.0	-45.13	259.85	1.71	-43.42
O=C(CC1C=CCCC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834174	0	34	-1.0	-45.20	300.12	3.37	-41.83
CC(=O)CCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834175	0	31	-1.0	-52.13	294.16	1.71	-50.42
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CC=NC=N1	REAL250004834176	0	25	-1.0	-45.01	256.44	0.55	-44.46
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CCC(F)C1	REAL250004834177	0	30	-1.0	-46.13	278.01	2.23	-43.90
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1(F)CCC1	REAL250004834178	0	27	-1.0	-42.96	261.12	1.57	-41.39
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@H]1C[C@@H]1C(F)F	REAL250004834179	0	27	-1.0	-44.07	271.10	1.93	-42.14
CCCCC(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834180	0	35	-1.0	-43.67	309.61	3.09	-40.58
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834181	0	26	-1.0	-40.19	259.55	-0.60	-40.79
COC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834182	0	33	-1.0	-45.89	290.02	1.32	-44.57
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=NC=CS1	REAL250004834183	0	23	-1.0	-46.03	252.04	-0.40	-46.43
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834184	0	30	-1.0	-35.70	280.44	1.66	-34.04
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834185	0	33	-1.0	-47.69	292.84	1.26	-46.43
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C=CO1	REAL250004834186	0	30	-1.0	-47.03	287.82	2.08	-44.95
CC1=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C=CN1C	REAL250004834187	0	31	-1.0	-52.68	289.96	2.60	-50.08
O=C(CCC(F)F)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834188	0	26	-1.0	-42.36	262.13	1.28	-41.08
CC=C(CC)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834189	0	30	-1.0	-46.48	279.36	2.32	-44.16
O=C(CC1OCCO1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834190	0	29	-1.0	-45.96	275.09	-0.32	-46.28
COC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CC1	REAL250004834191	0	31	-1.0	-46.87	288.21	1.79	-45.08
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=CC=N1	REAL250004834192	0	29	-1.0	-44.44	282.36	1.48	-42.96
CC(C)(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C(F)F	REAL250004834193	0	29	-1.0	-40.72	278.02	1.64	-39.08
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834194	0	31	-1.0	-43.42	282.67	0.35	-43.07
CSC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004834195	0	28	-1.0	-43.46	282.97	2.10	-41.36
CCC(C)CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834196	0	35	-1.0	-43.12	306.76	2.96	-40.16
CC1(C)CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004834197	0	33	-1.0	-44.29	289.78	2.52	-41.77
CC1=COC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=C1C	REAL250004834198	0	30	-1.0	-48.01	287.25	1.87	-46.14
O=C(COC(F)F)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834199	0	24	-1.0	-43.91	252.28	-0.14	-44.05
CN1N=CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=N1	REAL250004834200	0	26	-1.0	-46.21	264.34	-1.32	-47.53
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834201	0	30	-1.0	-48.73	292.19	1.99	-46.74
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC=CCC1	REAL250004834202	0	34	-1.0	-43.83	298.34	3.04	-40.79
O=C(CC1CCC2CC21)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834203	0	34	-1.0	-43.44	299.57	3.53	-39.91
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834204	0	30	-1.0	-45.18	281.27	2.47	-42.71
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC1(F)F	REAL250004834205	0	24	-1.0	-42.73	251.48	1.19	-41.54
CC(C)CCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834206	0	35	-1.0	-43.11	310.03	3.08	-40.03
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=NSC=C1	REAL250004834207	0	23	-1.0	-47.92	250.58	-0.00	-47.92
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834208	0	29	-1.0	-48.34	288.54	1.71	-46.63
CCC(C)=CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834209	0	30	-1.0	-44.57	279.13	2.27	-42.30
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834210	0	30	-1.0	-43.68	277.15	1.85	-41.83
O=C(CSC1CC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834211	0	28	-1.0	-44.38	283.07	2.38	-42.00
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@H]1C[C@@H]1C1CC1	REAL250004834212	0	31	-1.0	-45.45	292.16	3.28	-42.17
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834213	0	33	-1.0	-44.32	297.55	2.55	-41.77
CCC1CC1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834214	0	30	-1.0	-44.24	275.79	2.42	-41.82
CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C(C)(F)F	REAL250004834215	0	29	-1.0	-48.84	276.07	1.67	-47.17
N#CCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834216	0	27	-1.0	-46.70	270.32	1.53	-45.17
N#CC1(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004834217	0	28	-1.0	-51.08	275.95	1.83	-49.25
CCCC(OC)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834218	0	33	-1.0	-44.99	303.55	1.83	-43.16
CN1C=CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=N1	REAL250004834219	0	27	-1.0	-54.00	269.45	0.31	-53.69
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834220	0	33	-1.0	-45.01	302.76	3.25	-41.76
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CN=CS1	REAL250004834221	0	23	-1.0	-44.83	251.74	-0.29	-45.12
O=C(CCCC1CC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834222	0	33	-1.0	-43.11	302.57	3.36	-39.75
CC1CC1CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834223	0	30	-1.0	-43.67	280.28	2.46	-41.21
CN1C=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)N=N1	REAL250004834224	0	26	-1.0	-48.63	264.96	-1.16	-49.79
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834225	0	27	-1.0	-47.23	264.71	2.16	-45.07
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834226	0	31	-1.0	-43.04	291.85	2.54	-40.50
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1(F)CCOC1	REAL250004834227	0	28	-1.0	-41.98	268.19	-0.45	-42.43
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1(CCF)CC1	REAL250004834228	0	30	-1.0	-43.11	287.45	2.36	-40.75
CC(C)(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CC1	REAL250004834229	0	33	-1.0	-45.03	291.92	2.70	-42.33
CC1CC=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004834230	0	34	-1.0	-46.62	302.18	3.46	-43.16
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)N=N1	REAL250004834231	0	28	-1.0	-49.09	278.12	0.25	-48.84
CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CCC1	REAL250004834232	0	33	-1.0	-43.88	294.81	2.88	-41.00
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834233	0	30	-1.0	-54.14	287.88	0.96	-53.18
CC1=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)N(C)N=C1	REAL250004834234	0	30	-1.0	-43.58	282.90	1.46	-42.12
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004834235	0	26	-1.0	-39.72	267.44	1.39	-38.33
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC2C=CC1C2	REAL250004834236	0	32	-1.0	-44.95	286.40	2.99	-41.96
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CCC2CC2C1	REAL250004834237	0	34	-1.0	-44.28	297.26	3.44	-40.84
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC12CC2	REAL250004834238	0	28	-1.0	-45.57	270.93	2.50	-43.07
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1(F)F	REAL250004834239	0	27	-1.0	-44.26	269.09	1.89	-42.37
O=C([N-]S(=O)(=O)CCC(F)(F)F)C(F)=C1CCC1	REAL250004834240	0	28	-1.0	-44.81	273.44	2.30	-42.51
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1F	REAL250004834241	0	27	-1.0	-49.04	262.87	1.81	-47.23
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834242	0	33	-1.0	-43.16	293.57	2.36	-40.80
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC2(CCC2)C1	REAL250004834243	0	34	-1.0	-44.61	303.55	3.38	-41.23
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=N1	REAL250004834244	0	30	-1.0	-54.25	290.76	1.17	-53.08
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1(F)CC1	REAL250004834245	0	24	-1.0	-42.75	245.15	1.09	-41.66
O=C(C=CC1CCCC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834246	0	34	-1.0	-45.61	306.87	3.52	-42.09
COC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004834247	0	28	-1.0	-43.24	268.57	0.27	-42.97
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CCC(=O)C1	REAL250004834248	0	29	-1.0	-42.95	274.74	1.20	-41.75
CN1C=CC(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)=N1	REAL250004834249	0	30	-1.0	-52.87	290.00	0.99	-51.88
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1(CF)CCC1	REAL250004834250	0	30	-1.0	-47.11	278.55	2.44	-44.67
N#CCCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834251	0	30	-1.0	-43.91	291.81	2.31	-41.60
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1(CF)CC1	REAL250004834252	0	27	-1.0	-47.40	262.37	2.11	-45.29
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1C[C@H]1C1CCC1	REAL250004834253	0	34	-1.0	-45.79	308.14	3.78	-42.01
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@]12C[C@H]1COC2	REAL250004834254	0	29	-1.0	-46.47	274.75	0.25	-46.22
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834255	0	35	-1.0	-44.88	304.11	2.71	-42.17
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC2CC2C1	REAL250004834256	0	31	-1.0	-43.96	280.45	2.79	-41.17
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CCCC2CC21	REAL250004834257	0	34	-1.0	-44.52	297.21	3.36	-41.16
CC1=C(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)OC=C1	REAL250004834258	0	30	-1.0	-46.11	289.27	2.01	-44.10
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834259	0	33	-1.0	-45.36	291.41	2.47	-42.89
O=C(COCC(F)F)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834260	0	27	-1.0	-51.24	275.55	0.77	-50.47
CCCC=CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834261	0	30	-1.0	-45.04	284.13	2.40	-42.64
CC1=COC=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834262	0	27	-1.0	-48.08	267.19	1.20	-46.88
COCC(OC)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834263	0	31	-1.0	-44.60	291.41	-0.34	-44.94
COC1CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004834264	0	31	-1.0	-43.84	288.06	0.52	-43.32
CC(CF)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834265	0	26	-1.0	-38.93	254.49	1.03	-37.90
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1COC(=O)N1	REAL250004834266	0	26	-1.0	-43.44	260.40	-3.16	-46.60
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834267	0	30	-1.0	-44.15	289.88	2.81	-41.34
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834267	1	31	0.0	-41.17	293.31	3.32	-37.85
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@H]1[C@@H]2COC[C@@H]21	REAL250004834268	0	29	-1.0	-43.86	274.36	0.36	-43.50
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@H]1C[C@H]2C[C@H]2C1	REAL250004834269	0	31	-1.0	-44.42	282.44	2.87	-41.55
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC2(CC2)C1	REAL250004834270	0	31	-1.0	-44.85	286.62	2.89	-41.96
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834271	0	30	-1.0	-47.42	289.95	1.14	-46.28
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834272	0	26	-1.0	-42.33	262.08	0.57	-41.76
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@H]1CCC(=O)O1	REAL250004834273	0	27	-1.0	-48.92	266.46	1.49	-47.43
O=C([N-]S(=O)(=O)CCC(F)(F)F)C12CC1CCCC2	REAL250004834274	0	34	-1.0	-46.88	297.55	3.36	-43.52
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834275	0	33	-1.0	-47.73	296.27	1.59	-46.14
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC(C2CC2)C1	REAL250004834276	0	34	-1.0	-45.57	306.71	3.68	-41.89
CC1C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1C1CC1	REAL250004834277	0	34	-1.0	-45.10	300.47	3.74	-41.36
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CCCC12CC2	REAL250004834278	0	34	-1.0	-45.85	301.60	3.31	-42.54
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CC=CN=N1	REAL250004834279	0	25	-1.0	-48.86	256.47	-0.35	-49.21
COCC=CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834280	0	28	-1.0	-46.24	274.90	-0.10	-46.34
N#CC1=CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=CO1	REAL250004834281	0	25	-1.0	-41.26	269.14	1.08	-40.18
CC1=CON=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834282	0	26	-1.0	-49.51	261.32	0.44	-49.07
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834283	0	34	-1.0	-45.78	307.58	3.73	-42.05
CN1N=NC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=N1	REAL250004834284	0	25	-1.0	-47.95	259.27	-1.77	-49.72
CC1=COC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=C1	REAL250004834285	0	27	-1.0	-47.62	269.91	1.24	-46.38
CC1=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)NC=N1	REAL250004834286	0	27	-1.0	-45.72	264.72	0.57	-45.15
CCCC(CC)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834287	0	35	-1.0	-43.55	305.56	3.01	-40.54
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1C2(CC2)C12CC2	REAL250004834288	0	32	-1.0	-46.86	303.42	3.99	-42.87
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CCC=CCC1	REAL250004834289	0	34	-1.0	-43.79	296.15	3.29	-40.50
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834290	0	34	-1.0	-43.73	312.47	4.05	-39.68
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834291	0	33	-1.0	-40.89	289.82	2.44	-38.45
O=C(COC1CC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834292	0	28	-1.0	-46.71	272.90	1.25	-45.46
CC1COC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004834293	0	31	-1.0	-47.76	284.77	1.33	-46.43
C=C1CCC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004834294	0	34	-1.0	-43.74	302.50	3.23	-40.51
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1(C2CC2)CCC1	REAL250004834295	0	34	-1.0	-45.22	298.16	3.48	-41.74
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1(C2CC2)CC1	REAL250004834296	0	31	-1.0	-44.76	282.65	3.18	-41.58
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834297	0	34	-1.0	-44.78	300.30	3.18	-41.60
C#CCSCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834298	0	26	-1.0	-45.55	278.27	2.09	-43.46
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=NC=CC=N1	REAL250004834299	0	25	-1.0	-54.07	257.07	-0.06	-54.13
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1C2CCC(=O)C21	REAL250004834300	0	30	-1.0	-42.78	276.39	1.79	-40.99
O=C(CC1=CON=C1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834301	0	26	-1.0	-42.87	262.95	0.64	-42.23
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@]12C[C@H]1CCC2	REAL250004834302	0	31	-1.0	-46.92	283.76	2.83	-44.09
O=C(CC1CC=CCC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834303	0	34	-1.0	-43.81	299.96	3.38	-40.43
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C=CCC1	REAL250004834304	0	31	-1.0	-44.95	283.36	2.56	-42.39
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834305	0	33	-1.0	-41.89	299.51	2.81	-39.08
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CC=C(F)O1	REAL250004834306	0	24	-1.0	-41.63	254.45	0.66	-40.97
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC=CC1	REAL250004834307	0	31	-1.0	-44.12	283.12	2.54	-41.58
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834308	0	30	-1.0	-44.50	287.58	-1.44	-45.94
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC2CCCC21	REAL250004834309	0	34	-1.0	-44.44	292.52	3.22	-41.22
CC1(CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004834310	0	33	-1.0	-43.34	297.42	2.94	-40.40
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CCC1F	REAL250004834311	0	27	-1.0	-48.17	259.13	1.62	-46.55
COC1(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004834312	0	31	-1.0	-47.07	288.62	1.74	-45.33
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1C[C@H]1CF	REAL250004834313	0	27	-1.0	-45.41	266.45	1.84	-43.57
CC(C)(CF)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834314	0	29	-1.0	-39.33	273.39	1.54	-37.79
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC=CCO1	REAL250004834315	0	29	-1.0	-47.13	274.03	1.39	-45.74
O=C(CC1CC(F)C1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834316	0	30	-1.0	-45.91	282.40	2.40	-43.51
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834317	0	33	-1.0	-43.19	305.12	3.01	-40.18
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834318	0	25	-1.0	-39.86	259.48	1.46	-38.40
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834319	0	28	-1.0	-45.12	278.56	1.42	-43.70
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834320	0	25	-1.0	-51.66	255.46	1.29	-50.37
C=C(C)CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834321	0	30	-1.0	-42.77	283.62	2.23	-40.54
CCC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C(C)C	REAL250004834322	0	35	-1.0	-42.00	298.37	3.37	-38.63
CC(=CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)C(C)C	REAL250004834323	0	33	-1.0	-44.83	295.65	2.74	-42.09
CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=C1CC1	REAL250004834324	0	28	-1.0	-46.95	272.86	2.59	-44.36
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC(F)C1	REAL250004834325	0	27	-1.0	-44.80	261.33	1.63	-43.17
CCC(F)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834326	0	26	-1.0	-42.40	255.93	1.06	-41.34
CC1CC(C)(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004834327	0	33	-1.0	-44.75	289.90	2.40	-42.35
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834328	0	31	-1.0	-52.88	292.71	1.87	-51.01
C#CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCCC1	REAL250004834329	0	32	-1.0	-45.83	296.15	3.05	-42.78
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC(C#N)C1	REAL250004834330	0	31	-1.0	-55.84	289.82	2.19	-53.65
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834331	0	30	-1.0	-44.83	288.24	0.74	-44.09
CC1=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCO1	REAL250004834332	0	29	-1.0	-45.03	272.62	0.88	-44.15
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834333	0	31	-1.0	-48.92	290.63	3.46	-45.46
NC(=O)CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834334	0	27	-1.0	-44.03	265.64	-2.92	-46.95
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC1F	REAL250004834335	0	24	-1.0	-40.23	245.27	1.13	-39.10
O=C(CN1N=CN=N1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834336	0	25	-1.0	-45.18	258.29	-0.59	-45.77
CC(C)=CCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834337	0	33	-1.0	-43.15	301.25	2.99	-40.16
O=C(C=CC1CC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834338	0	28	-1.0	-45.48	273.53	2.44	-43.04
O=C([N-]S(=O)(=O)CCC(F)(F)F)C(F)CC1CC1	REAL250004834339	0	30	-1.0	-42.56	287.84	2.62	-39.94
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1COC(=O)N1	REAL250004834340	0	26	-1.0	-43.39	260.35	-3.14	-46.53
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@H]1COC(=O)N1	REAL250004834341	0	26	-1.0	-43.48	260.40	-3.16	-46.64
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834342	0	31	-1.0	-46.63	289.32	3.15	-43.48
O=C(CCOC1CC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834343	0	31	-1.0	-41.53	293.86	1.06	-40.47
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC(F)C1	REAL250004834344	0	30	-1.0	-50.26	278.16	2.12	-48.14
CCSC(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834345	0	30	-1.0	-45.58	290.94	2.14	-43.44
CC(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)C(F)F	REAL250004834346	0	29	-1.0	-41.11	277.14	1.80	-39.31
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834347	0	27	-1.0	-45.12	259.86	1.71	-43.41
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834348	0	32	-1.0	-42.30	292.88	2.31	-39.99
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834349	0	27	-1.0	-41.29	279.30	2.10	-39.19
CCC(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)OC	REAL250004834350	0	33	-1.0	-44.36	296.66	1.43	-42.93
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834351	0	33	-1.0	-45.36	300.32	3.02	-42.34
O=C([N-]S(=O)(=O)CCC(F)(F)F)C12CC(C1)CO2	REAL250004834352	0	29	-1.0	-47.07	272.09	0.20	-46.87
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1CC=CCC1	REAL250004834353	0	31	-1.0	-43.84	281.97	2.68	-41.16
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834354	0	29	-1.0	-43.79	278.61	1.39	-42.40
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834355	0	28	-1.0	-42.55	277.61	1.24	-41.31
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834356	0	30	-1.0	-37.34	285.43	1.65	-35.69
CC1(F)CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004834357	0	30	-1.0	-44.58	280.96	2.18	-42.40
CCSCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834358	0	27	-1.0	-44.45	272.49	1.57	-42.88
CC1CCC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)O1	REAL250004834359	0	31	-1.0	-48.12	285.35	1.50	-46.62
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834360	0	31	-1.0	-41.00	293.87	2.39	-38.61
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834361	0	34	-1.0	-43.77	299.82	3.40	-40.37
CC1=CCC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004834362	0	34	-1.0	-44.06	302.82	3.31	-40.75
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834363	0	31	-1.0	-44.50	281.56	2.93	-41.57
CCC=CC=CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834364	0	31	-1.0	-45.59	297.81	3.06	-42.53
O=C(CC1CC=CC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834365	0	31	-1.0	-43.87	284.00	2.76	-41.11
O=C(CCCCCF)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834366	0	32	-1.0	-44.09	299.05	2.71	-41.38
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC(=O)CO1	REAL250004834367	0	27	-1.0	-45.14	266.84	-0.22	-45.36
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@]12C[C@H]1[C@H](F)C2	REAL250004834368	0	28	-1.0	-48.01	273.54	2.35	-45.66
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834369	0	34	-1.0	-44.17	299.86	3.53	-40.64
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CCCOC1	REAL250004834370	0	29	-1.0	-45.55	272.66	0.44	-45.11
C=CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCC1	REAL250004834371	0	31	-1.0	-45.74	283.03	2.83	-42.91
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C[C@H]12	REAL250004834372	0	31	-1.0	-46.38	286.59	2.85	-43.53
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1COC(=O)O1	REAL250004834373	0	25	-1.0	-45.14	256.57	0.57	-44.57
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834374	0	27	-1.0	-46.23	260.91	0.21	-46.02
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004834375	0	31	-1.0	-45.32	277.25	2.64	-42.68
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=C1	REAL250004834376	0	29	-1.0	-50.83	282.93	1.42	-49.41
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=NN1C	REAL250004834377	0	30	-1.0	-54.73	288.78	0.79	-53.94
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834378	0	34	-1.0	-43.95	308.24	3.70	-40.25
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1CC1(F)F	REAL250004834379	0	24	-1.0	-43.46	249.97	1.22	-42.24
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@H]1CC1(F)F	REAL250004834380	0	24	-1.0	-42.75	251.48	1.18	-41.57
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C[C@@H]12	REAL250004834381	0	31	-1.0	-46.94	287.91	2.89	-44.05
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1CCC(=O)O1	REAL250004834382	0	27	-1.0	-50.06	266.33	1.47	-48.59
O=C([N-]S(=O)(=O)CCC(F)(F)F)C(F)C1CCC1	REAL250004834383	0	30	-1.0	-42.89	280.40	2.31	-40.58
O=C([N-]S(=O)(=O)CCC(F)(F)F)C12CC(C1)OC2	REAL250004834384	0	29	-1.0	-43.03	272.24	0.04	-42.99
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)[C@H]1C	REAL250004834385	0	30	-1.0	-45.83	279.35	2.35	-43.48
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834386	0	31	-1.0	-46.09	280.48	0.17	-45.92
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1C[C@@H]1C(F)F	REAL250004834387	0	27	-1.0	-42.84	265.50	1.94	-40.90
N#CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC(=O)C1	REAL250004834388	0	27	-1.0	-37.33	276.81	0.78	-36.55
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C=CCCC1	REAL250004834389	0	34	-1.0	-45.27	298.19	3.10	-42.17
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1(C2CCC2)CC1	REAL250004834390	0	34	-1.0	-45.55	298.72	3.56	-41.99
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834391	0	32	-1.0	-42.98	293.47	2.34	-40.64
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834392	0	26	-1.0	-48.80	262.94	2.11	-46.69
C#CCOCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834393	0	26	-1.0	-47.77	268.32	1.00	-46.77
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834394	0	26	-1.0	-46.18	261.34	2.15	-44.03
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@H]1CC(=O)N1	REAL250004834395	0	25	-1.0	-43.03	252.92	-3.03	-46.06
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1C2C3CC1CC32	REAL250004834396	0	32	-1.0	-46.33	285.54	3.18	-43.15
O=C(C=CC1CCC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004834397	0	31	-1.0	-45.51	289.97	2.97	-42.54
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=CN1C	REAL250004834398	0	31	-1.0	-54.87	293.95	2.65	-52.22
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)O1	REAL250004834399	0	26	-1.0	-45.21	264.72	-2.00	-47.21
CCC(=O)C1=CC=C(Cl)C(S(=O)(=O)[N-]C(C)=O)=C1	REAL250004834400	0	29	-1.0	-57.85	280.73	1.90	-55.95
COC(=O)C1=CC=C(NS(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004834401	0	33	-1.0	-46.20	302.90	1.71	-44.49
COC(=O)C1=CC=C(NS(=O)(=O)[N-]C(C)=O)C=C1	REAL250004834402	0	29	-1.0	-45.74	272.06	0.12	-45.62
CCC(=O)[N-]S(=O)(=O)NC1=CC=C(C(=O)OC)C=C1	REAL250004834403	0	32	-1.0	-45.92	292.36	0.92	-45.00
O=C([N-]S(=O)(=O)C1=CC=CC2=C1NCCC2)C1CC1	REAL250004834404	0	34	-1.0	-54.77	289.93	1.90	-52.87
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834405	0	39	-1.0	-52.77	317.61	2.49	-50.28
O=C([N-]S(=O)(=O)C1=CC=CC2=C1NCCC2)C1CCC1	REAL250004834406	0	37	-1.0	-55.56	306.71	2.51	-53.05
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834407	0	37	-1.0	-55.60	313.96	1.46	-54.14
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834408	0	37	-1.0	-55.51	308.90	2.41	-53.10
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834409	0	37	-1.0	-56.21	311.84	2.68	-53.53
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834410	0	39	-1.0	-53.79	318.06	2.42	-51.37
CC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834411	0	30	-1.0	-52.40	259.10	0.30	-52.10
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834412	0	39	-1.0	-53.81	319.82	2.31	-51.50
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834413	0	36	-1.0	-53.09	299.95	1.77	-51.32
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834414	0	39	-1.0	-53.26	322.40	2.65	-50.61
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834415	0	36	-1.0	-53.01	300.88	1.88	-51.13
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834416	0	37	-1.0	-54.50	310.93	2.76	-51.74
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834417	0	37	-1.0	-55.68	312.33	1.21	-54.47
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834418	0	37	-1.0	-55.68	312.33	1.21	-54.47
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834419	0	37	-1.0	-52.88	313.70	2.44	-50.44
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834420	0	37	-1.0	-55.77	314.06	2.47	-53.30
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834421	0	37	-1.0	-56.57	309.82	2.47	-54.10
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC3=C2NCCC3)CC1	REAL250004834422	0	37	-1.0	-56.12	310.15	2.70	-53.42
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834423	0	37	-1.0	-56.23	311.84	2.69	-53.54
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834424	0	37	-1.0	-55.41	311.30	2.56	-52.85
CCC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834425	0	33	-1.0	-52.66	279.39	1.12	-51.54
O=C([N-]S(=O)(=O)C1=CC=CC2=C1NCCC2)C1(F)CC1	REAL250004834426	0	34	-1.0	-53.31	297.11	2.06	-51.25
O=C([N-]S(=O)(=O)C1=CC=CC2=C1NCCC2)C1CC1F	REAL250004834427	0	34	-1.0	-59.88	296.67	2.06	-57.82
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834428	0	37	-1.0	-56.23	311.84	2.69	-53.54
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1NCCC2	REAL250004834429	0	37	-1.0	-56.74	312.94	1.31	-55.43
CNC(=O)C1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004834430	0	35	-1.0	-54.58	315.24	1.16	-53.42
CNC(=O)C1=CC=C(CS(=O)(=O)[N-]C(C)=O)C=C1	REAL250004834431	0	31	-1.0	-52.57	284.41	-0.42	-52.99
CNC(=O)C1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C)C=C1	REAL250004834432	0	37	-1.0	-53.19	325.26	1.04	-52.15
CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C(=O)NC)C=C1	REAL250004834433	0	37	-1.0	-52.96	326.22	1.14	-51.82
CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C(=O)NC)C=C1	REAL250004834434	0	34	-1.0	-52.65	304.72	0.38	-52.27
CC(=O)C1=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C(C)C=C1C	REAL250004834435	0	36	-1.0	-47.67	307.98	3.72	-43.95
CC(=O)[N-]S(=O)(=O)C1=CC(C(C)=O)=C(C)C=C1C	REAL250004834436	0	32	-1.0	-45.23	278.68	1.99	-43.24
CC(=O)C1=CC(S(=O)(=O)[N-]C(=O)C(C)C)=C(C)C=C1C	REAL250004834437	0	38	-1.0	-45.89	319.53	3.47	-42.42
CCCC(=O)[N-]S(=O)(=O)C1=CC(C(C)=O)=C(C)C=C1C	REAL250004834438	0	38	-1.0	-45.94	318.39	3.49	-42.45
CCC(=O)[N-]S(=O)(=O)C1=CC(C(C)=O)=C(C)C=C1C	REAL250004834439	0	35	-1.0	-45.62	296.90	2.73	-42.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)C=N1	REAL250004834440	0	34	-1.0	-48.68	294.74	-0.20	-48.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCCC2)C=N1	REAL250004834441	0	39	-1.0	-48.53	321.34	2.95	-45.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)C=N1	REAL250004834442	0	37	-1.0	-50.54	307.39	2.52	-48.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)C=N1	REAL250004834443	0	30	-1.0	-46.78	285.55	2.14	-44.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C=N1	REAL250004834444	0	29	-1.0	-49.71	274.10	0.30	-49.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)C=N1	REAL250004834445	0	30	-1.0	-47.85	291.74	1.78	-46.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=N1	REAL250004834446	0	27	-1.0	-52.22	261.55	-0.03	-52.25
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)SC=C1	REAL250004834447	0	30	-1.0	-50.61	287.25	1.68	-48.93
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)S1	REAL250004834448	0	30	-1.0	-51.61	292.14	1.79	-49.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)C=N1	REAL250004834449	0	31	-1.0	-51.94	294.08	1.36	-50.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)C=N1	REAL250004834450	0	30	-1.0	-56.44	283.71	2.15	-54.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C=N1	REAL250004834451	0	30	-1.0	-52.66	279.16	2.07	-50.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=N1	REAL250004834452	0	32	-1.0	-47.34	279.74	1.05	-46.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)C=N1	REAL250004834453	0	36	-1.0	-49.16	303.70	2.22	-46.94
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004834454	0	35	-1.0	-47.55	306.01	2.00	-45.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)C=N1	REAL250004834455	0	27	-1.0	-51.60	270.32	0.92	-50.68
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)C=CO1	REAL250004834456	0	30	-1.0	-51.26	279.90	0.77	-50.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)C=N1	REAL250004834457	0	34	-1.0	-49.61	296.88	2.21	-47.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=N1	REAL250004834458	0	27	-1.0	-52.25	261.87	-0.03	-52.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=N1	REAL250004834459	0	30	-1.0	-49.04	268.25	0.96	-48.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=N1	REAL250004834460	0	33	-1.0	-49.13	284.58	1.55	-47.58
C#CCCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004839461	0	26	-1.0	-49.57	272.91	1.31	-48.26
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL250004839462	0	36	-1.0	-45.15	325.09	2.73	-42.42
C#CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004839463	0	32	-1.0	-46.05	288.11	2.97	-43.08
C#CCCS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004839464	0	35	-1.0	-46.45	293.32	3.40	-43.05
C#CCCS(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004839465	0	32	-1.0	-51.13	304.98	1.87	-49.26
C#CCCS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004839466	0	32	-1.0	-51.96	300.96	3.21	-48.75
C#CCCS(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004839467	0	29	-1.0	-46.47	280.97	2.65	-43.82
C#CCCS(=O)(=O)[N-]C(=O)C1CC(OCC)C1	REAL250004839468	0	33	-1.0	-47.59	297.54	1.61	-45.98
C#CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004839469	0	32	-1.0	-52.09	304.94	1.85	-50.24
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004839470	0	33	-1.0	-54.98	309.06	4.75	-50.23
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004839471	0	33	-1.0	-50.70	308.00	2.53	-48.17
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004839472	0	32	-1.0	-48.91	298.41	2.93	-45.98
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004839473	0	33	-1.0	-47.06	292.47	-0.40	-47.46
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004839474	0	31	-1.0	-45.02	290.40	3.04	-41.98
C#CCCS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004839475	0	36	-1.0	-49.94	315.56	3.33	-46.61
C#CCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004839476	0	34	-1.0	-47.58	293.72	1.55	-46.03
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004839477	0	36	-1.0	-47.86	300.19	4.20	-43.66
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C1CC1	REAL250004839478	0	35	-1.0	-50.35	316.80	3.87	-46.48
C#CCCS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004839479	0	36	-1.0	-50.93	304.95	3.92	-47.01
C#CCCS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004839480	0	33	-1.0	-50.60	289.83	3.58	-47.02
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004839481	0	27	-1.0	-52.80	265.77	0.37	-52.43
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004839482	0	31	-1.0	-52.59	273.70	0.82	-51.77
C#CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CN(C)N=C1	REAL250004839483	0	35	-1.0	-49.62	316.77	2.37	-47.25
C#CCCS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004839484	0	37	-1.0	-46.62	319.18	3.98	-42.64
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004839485	0	33	-1.0	-47.80	283.26	1.28	-46.52
C#CCCS(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004839486	0	36	-1.0	-51.69	309.67	2.33	-49.36
C#CCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004839487	0	32	-1.0	-50.99	284.42	2.30	-48.69
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004839488	0	29	-1.0	-46.78	289.33	1.77	-45.01
C#CCCS(=O)(=O)[N-]C(=O)C(CC)CC(F)F	REAL250004839489	0	31	-1.0	-50.33	284.60	2.44	-47.89
C#CCCS(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004839490	0	35	-1.0	-50.71	301.30	2.37	-48.34
C#CCCS(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004839491	0	38	-1.0	-49.68	315.63	3.87	-45.81
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004839492	0	31	-1.0	-50.32	294.57	3.15	-47.17
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(Cl)=N1	REAL250004839493	0	25	-1.0	-49.36	273.07	0.85	-48.51
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004839494	0	29	-1.0	-58.22	275.53	1.08	-57.14
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1SCC	REAL250004839495	0	32	-1.0	-57.32	305.41	2.64	-54.68
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CN(C)N=C1	REAL250004839496	0	35	-1.0	-48.41	315.96	2.42	-45.99
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004839497	0	33	-1.0	-50.08	303.54	4.72	-45.36
C#CCCS(=O)(=O)[N-]C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004839498	0	33	-1.0	-46.09	309.88	4.65	-41.44
C#CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC(C)=C2O1	REAL250004839499	0	34	-1.0	-53.40	311.45	4.13	-49.27
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004839500	0	25	-1.0	-44.56	264.98	1.49	-43.07
C#CCCS(=O)(=O)[N-]C(=O)C(CCC)CC(C)C	REAL250004839501	0	40	-1.0	-46.95	330.29	4.97	-41.98
C#CCCS(=O)(=O)[N-]C(=O)C(CC)CC(C)C	REAL250004839502	0	37	-1.0	-47.19	306.47	3.49	-43.70
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)=O)S1	REAL250004839503	0	27	-1.0	-45.24	284.77	0.51	-44.73
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004839504	0	34	-1.0	-48.47	293.27	2.30	-46.17
C#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004839505	0	33	-1.0	-58.75	298.90	2.06	-56.69
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004839506	0	29	-1.0	-47.18	270.55	1.58	-45.60
C#CCCS(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004839507	0	35	-1.0	-45.76	300.41	1.37	-44.39
C#CCCS(=O)(=O)[N-]C(=O)C(C)OCCCCCC	REAL250004839508	0	41	-1.0	-50.01	356.40	4.43	-45.58
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004839509	0	32	-1.0	-51.22	282.55	2.93	-48.29
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC)=N1	REAL250004839510	0	31	-1.0	-55.21	291.36	2.29	-52.92
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004839511	0	31	-1.0	-55.86	287.74	2.03	-53.83
C#CCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004839512	0	30	-1.0	-53.25	290.23	1.25	-52.00
C#CCCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004839513	0	36	-1.0	-50.90	317.68	5.21	-45.69
C#CCCS(=O)(=O)[N-]C(=O)CCC1=C(C)N=CS1	REAL250004839514	0	31	-1.0	-46.23	300.55	1.88	-44.35
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004839515	0	34	-1.0	-53.26	308.05	4.26	-49.00
C#CCCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004839516	0	29	-1.0	-45.81	276.68	2.60	-43.21
C#CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=N1	REAL250004839517	0	32	-1.0	-53.70	301.88	1.48	-52.22
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1CCCC2	REAL250004839518	0	36	-1.0	-61.31	317.03	2.76	-58.55
C#CCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCCC1	REAL250004839519	0	36	-1.0	-48.30	305.41	4.55	-43.75
C#CCCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004839520	0	30	-1.0	-52.83	290.07	-0.23	-53.06
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)OC)C1	REAL250004839521	0	35	-1.0	-53.89	313.85	2.88	-51.01
C#CCCS(=O)(=O)[N-]C(=O)C1CC(=O)N(CCC)C1	REAL250004839522	0	36	-1.0	-44.91	321.53	2.01	-42.90
C#CCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004839523	0	31	-1.0	-48.96	274.04	3.11	-45.85
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N=C1	REAL250004839524	0	31	-1.0	-44.76	303.95	1.60	-43.16
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(Cl)C=C1C	REAL250004839525	0	28	-1.0	-43.17	281.33	2.03	-41.14
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CCC1	REAL250004839526	0	36	-1.0	-53.51	323.25	3.09	-50.42
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004839527	0	36	-1.0	-48.98	324.84	5.45	-43.53
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CCC)NC=C1	REAL250004839528	0	33	-1.0	-56.26	300.72	2.60	-53.66
C#CCCS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004839529	0	35	-1.0	-48.99	308.40	2.46	-46.53
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=N1	REAL250004839530	0	32	-1.0	-50.11	307.85	-1.11	-51.22
C#CCCS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004839531	0	28	-1.0	-51.05	277.91	2.71	-48.34
C#CCCS(=O)(=O)[N-]C(=O)C(C)C(=O)OC(C)(C)C	REAL250004839532	0	37	-1.0	-52.96	322.88	3.77	-49.19
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004839533	0	33	-1.0	-48.15	284.92	3.56	-44.59
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL250004839534	0	37	-1.0	-53.07	325.58	3.16	-49.91
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004839535	0	29	-1.0	-48.21	274.43	3.43	-44.78
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004839536	0	29	-1.0	-59.37	278.87	2.41	-56.96
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004839537	0	26	-1.0	-47.91	256.74	2.01	-45.90
C#CCCS(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004839538	0	34	-1.0	-49.59	313.10	3.47	-46.12
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=CC=N1	REAL250004839539	0	31	-1.0	-56.59	304.24	1.54	-55.05
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1Cl	REAL250004839540	0	29	-1.0	-57.60	291.18	1.38	-56.22
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004839541	0	33	-1.0	-44.49	294.07	0.90	-43.59
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(CC)C1	REAL250004839542	0	36	-1.0	-44.40	315.53	1.88	-42.52
C#CCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004839543	0	32	-1.0	-46.52	292.56	1.77	-44.75
C#CCCS(=O)(=O)[N-]C(=O)C1=COC2=C(C)C=CC=C12	REAL250004839544	0	32	-1.0	-55.04	302.78	3.68	-51.36
C#CCCS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004839545	0	35	-1.0	-47.04	287.47	3.24	-43.80
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCC=C)N=N1	REAL250004839546	0	32	-1.0	-51.05	308.49	1.15	-49.90
C#CCCS(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004839547	0	30	-1.0	-52.50	290.22	1.26	-51.24
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004839548	0	32	-1.0	-48.33	284.15	3.00	-45.33
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004839549	0	26	-1.0	-44.19	266.79	2.34	-41.85
C#CCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCOCC1	REAL250004839550	0	37	-1.0	-46.70	310.26	2.43	-44.27
C#CCCS(=O)(=O)[N-]C(=O)C1=CON=C1COC	REAL250004839551	0	29	-1.0	-48.59	283.37	-0.26	-48.85
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004839552	0	36	-1.0	-48.58	307.25	3.98	-44.60
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004839553	0	33	-1.0	-48.58	291.20	3.51	-45.07
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004839554	0	29	-1.0	-55.09	278.82	0.20	-54.89
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004839555	0	29	-1.0	-58.22	278.41	1.29	-56.93
C#CCCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004839556	0	33	-1.0	-49.43	294.52	3.64	-45.79
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004839557	0	34	-1.0	-58.95	304.21	3.95	-55.00
C#CCCS(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004839558	0	33	-1.0	-47.48	299.31	1.44	-46.04
C#CCCS(=O)(=O)[N-]C(=O)CC1=NC(C2CC2)=NN1C	REAL250004839559	0	35	-1.0	-52.04	325.07	2.82	-49.22
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004839560	0	34	-1.0	-45.55	305.59	3.00	-42.55
C#CCCS(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004839561	0	29	-1.0	-41.49	286.14	2.89	-38.60
C#CCCS(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004839562	0	32	-1.0	-54.57	303.37	3.15	-51.42
C#CCCS(=O)(=O)[N-]C(=O)C1=C2CC(C)CCN2N=C1	REAL250004839563	0	36	-1.0	-52.59	317.48	2.68	-49.91
C#CCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(F)C=C12	REAL250004839564	0	29	-1.0	-54.43	287.77	3.07	-51.36
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(C)C	REAL250004839565	0	35	-1.0	-46.97	304.15	3.56	-43.41
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC(C)=N1	REAL250004839566	0	33	-1.0	-48.15	308.04	2.14	-46.01
C#CCCS(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004839567	0	39	-1.0	-48.54	317.77	4.68	-43.86
C#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004839568	0	31	-1.0	-57.32	289.83	-0.34	-57.66
C#CCCS(=O)(=O)[N-]C(=O)CC(C)CCC=C(C)C	REAL250004839569	0	41	-1.0	-46.28	345.86	5.14	-41.14
C#CCCS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004839570	0	29	-1.0	-56.57	277.65	1.12	-55.45
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004839571	0	31	-1.0	-55.58	289.76	3.17	-52.41
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC=C)N=N1	REAL250004839572	0	29	-1.0	-51.74	286.97	0.38	-51.36
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004839573	0	32	-1.0	-51.61	298.09	0.95	-50.66
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004839574	0	38	-1.0	-49.19	325.52	4.31	-44.88
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCC2=CC=CC=C21	REAL250004839575	0	36	-1.0	-50.66	315.15	5.13	-45.53
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(=O)C1CC1	REAL250004839576	0	37	-1.0	-64.08	326.39	3.47	-60.61
C#CCCS(=O)(=O)[N-]C(=O)C12CC(C(=O)OC)(C1)C2	REAL250004839577	0	33	-1.0	-48.06	309.18	2.93	-45.13
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1C	REAL250004839578	0	35	-1.0	-51.75	315.95	2.41	-49.34
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004839579	0	28	-1.0	-46.68	281.37	1.89	-44.79
C#CCCS(=O)(=O)[N-]C(=O)C1CC(C)CCC1C(C)C	REAL250004839580	0	44	-1.0	-44.20	327.13	5.11	-39.09
C#CCCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)C1=CC=CO1	REAL250004839581	0	33	-1.0	-47.91	314.76	0.02	-47.89
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004839582	0	38	-1.0	-53.24	329.40	5.09	-48.15
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004839583	0	33	-1.0	-52.86	302.44	4.86	-48.00
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCOC2=N1	REAL250004839584	0	31	-1.0	-55.04	293.58	-1.24	-56.28
C#CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(F)C=C1	REAL250004839585	0	35	-1.0	-47.41	324.93	5.01	-42.40
C#CCCS(=O)(=O)[N-]C(=O)CN1N=C(C)N(C)C1=O	REAL250004839586	0	32	-1.0	-61.21	305.25	1.68	-59.53
C#CCCS(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004839587	0	34	-1.0	-52.74	310.10	3.35	-49.39
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004839588	0	27	-1.0	-48.65	268.65	1.14	-47.51
C#CCCS(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004839589	0	41	-1.0	-46.83	329.71	4.73	-42.10
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(N(C)C)C=N1	REAL250004839590	0	32	-1.0	-53.68	298.06	0.58	-53.10
C#CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004839591	0	32	-1.0	-48.62	295.40	2.80	-45.82
C#CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004839592	0	32	-1.0	-52.37	297.02	3.85	-48.52
C#CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004839593	0	32	-1.0	-49.93	295.35	2.79	-47.14
C#CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004839594	0	30	-1.0	-50.89	282.70	2.95	-47.94
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004839595	0	35	-1.0	-48.18	298.63	3.52	-44.66
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004839596	0	31	-1.0	-50.30	294.21	3.26	-47.04
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004839597	0	33	-1.0	-56.51	299.31	2.41	-54.10
C#CCCS(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004839598	0	39	-1.0	-48.91	324.34	4.68	-44.23
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004839599	0	36	-1.0	-48.44	315.78	5.01	-43.43
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004839600	0	33	-1.0	-49.59	296.39	3.92	-45.67
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004839601	0	34	-1.0	-48.98	288.91	3.63	-45.35
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C(F)=C1	REAL250004839602	0	34	-1.0	-47.16	313.93	2.32	-44.84
C#CCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004839603	0	32	-1.0	-42.86	293.18	3.27	-39.59
C#CCCS(=O)(=O)[N-]C(=O)CC1=NN(CC)C=C1	REAL250004839604	0	32	-1.0	-56.97	299.18	1.98	-54.99
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1SC	REAL250004839605	0	29	-1.0	-57.05	283.95	1.79	-55.26
C#CCCS(=O)(=O)[N-]C(=O)CC1=CN2CCCCC2=N1	REAL250004839606	0	36	-1.0	-60.60	318.62	3.66	-56.94
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(SC)=N1	REAL250004839607	0	29	-1.0	-51.69	292.57	2.04	-49.65
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O	REAL250004839608	0	35	-1.0	-56.54	311.71	0.14	-56.40
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(Cl)C=C1	REAL250004839609	0	32	-1.0	-45.69	309.28	4.40	-41.29
C#CCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004839610	0	36	-1.0	-50.04	311.96	4.42	-45.62
C#CCCS(=O)(=O)[N-]C(=O)CC(OC)C(F)(F)F	REAL250004839611	0	29	-1.0	-43.06	283.61	1.21	-41.85
C#CCCS(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004839612	0	33	-1.0	-46.91	308.66	3.50	-43.41
C#CCCS(=O)(=O)[N-]C(=O)C12CC3CC(C(=O)N1)C2C3	REAL250004839613	0	35	-1.0	-47.95	302.91	0.23	-47.72
C#CCCS(=O)(=O)[N-]C(=O)CN1C=NC(C(N)=O)=N1	REAL250004839614	0	29	-1.0	-59.52	288.46	-1.80	-61.32
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004839615	0	33	-1.0	-52.65	308.66	0.40	-52.25
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004839616	0	42	-1.0	-47.87	345.56	5.51	-42.36
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(OC)=C1	REAL250004839617	0	31	-1.0	-45.84	302.87	2.48	-43.36
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2C=N1	REAL250004839618	0	32	-1.0	-66.73	301.21	4.53	-62.20
C#CCCS(=O)(=O)[N-]C(=O)CC1(C#N)CCCCC1	REAL250004839619	0	36	-1.0	-52.58	308.31	3.26	-49.32
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(F)(F)F	REAL250004839620	0	31	-1.0	-42.39	283.79	2.44	-39.95
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004839621	0	33	-1.0	-48.83	300.48	3.02	-45.81
C#CCCS(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004839622	0	34	-1.0	-46.16	297.17	1.86	-44.30
C#CCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004839623	0	35	-1.0	-49.13	299.20	3.27	-45.86
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004839624	0	29	-1.0	-56.07	286.27	0.43	-55.64
C#CCCS(=O)(=O)[N-]C(=O)C(CC(=C)C)NC(C)=O	REAL250004839625	0	36	-1.0	-57.47	321.99	1.99	-55.48
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(CCCCC)=NN1	REAL250004839626	0	38	-1.0	-45.63	342.26	2.74	-42.89
C#CCCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CC(C)=N1	REAL250004839627	0	30	-1.0	-50.59	299.23	2.16	-48.43
C#CCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)CC(C)(C)C1	REAL250004839628	0	44	-1.0	-49.25	348.64	4.78	-44.47
C#CCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004839629	0	33	-1.0	-52.70	307.14	2.92	-49.78
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004839630	0	34	-1.0	-52.96	301.35	2.85	-50.11
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004839631	0	30	-1.0	-43.72	287.88	3.20	-40.52
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(=O)OC)=C1	REAL250004839632	0	32	-1.0	-47.05	310.48	2.24	-44.81
C#CCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004839633	0	30	-1.0	-48.42	285.11	2.69	-45.73
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004839634	0	26	-1.0	-49.95	263.37	1.36	-48.59
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C2=NOC=C2)OC=N1	REAL250004839635	0	28	-1.0	-64.01	280.91	-1.29	-65.30
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004839636	0	35	-1.0	-52.64	310.08	4.44	-48.20
C#CCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC(C)=N1	REAL250004839637	0	35	-1.0	-47.10	314.52	2.36	-44.74
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004839638	0	33	-1.0	-48.48	284.86	3.48	-45.00
C#CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004839639	0	34	-1.0	-49.51	313.35	3.16	-46.35
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004839640	0	29	-1.0	-51.51	281.22	3.59	-47.92
C#CCCS(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004839641	0	34	-1.0	-49.14	296.24	0.76	-48.38
C#CCCS(=O)(=O)[N-]C(=O)CC1=NN(C(C)(C)C)N=N1	REAL250004839642	0	36	-1.0	-54.22	328.99	0.94	-53.28
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004839643	0	34	-1.0	-52.83	306.97	2.86	-49.97
C#CCCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004839644	0	29	-1.0	-47.76	280.77	2.85	-44.91
C#CCCS(=O)(=O)[N-]C(=O)CCOCCCOC	REAL250004839645	0	36	-1.0	-45.63	326.31	0.28	-45.35
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(COC)=C1	REAL250004839646	0	32	-1.0	-49.75	303.33	0.68	-49.07
C#CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004839647	0	29	-1.0	-50.01	276.92	2.13	-47.88
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004839648	0	30	-1.0	-55.07	281.04	2.17	-52.90
C#CCCS(=O)(=O)[N-]C(=O)C(C)(F)CCCC	REAL250004839649	0	34	-1.0	-46.37	302.57	3.19	-43.18
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004839650	0	29	-1.0	-44.00	274.98	-0.19	-44.19
C#CCCS(=O)(=O)[N-]C(=O)CCC1CC1(Cl)Cl	REAL250004839651	0	29	-1.0	-46.28	300.17	3.71	-42.57
C#CCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004839652	0	34	-1.0	-58.82	301.34	3.90	-54.92
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004839653	0	33	-1.0	-51.34	302.44	4.87	-46.47
C#CCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004839654	0	36	-1.0	-50.93	304.41	3.37	-47.56
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1C	REAL250004839655	0	36	-1.0	-50.08	321.36	5.24	-44.84
C#CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004839656	0	34	-1.0	-51.91	308.01	3.77	-48.14
C#CCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCCC1	REAL250004839657	0	39	-1.0	-51.17	323.43	3.98	-47.19
C#CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004839658	0	32	-1.0	-46.94	295.76	2.84	-44.10
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)CC2=C1	REAL250004839659	0	34	-1.0	-50.99	310.11	3.37	-47.62
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004839660	0	39	-1.0	-48.81	322.01	4.57	-44.24
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(COC)=CS1	REAL250004839661	0	30	-1.0	-51.71	299.72	1.42	-50.29
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1CC	REAL250004839662	0	33	-1.0	-52.29	286.08	2.52	-49.77
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004839663	0	36	-1.0	-47.99	305.63	1.97	-46.02
C#CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004839664	0	30	-1.0	-52.49	283.18	0.25	-52.24
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004839665	0	29	-1.0	-52.04	282.43	0.50	-51.54
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004839666	0	33	-1.0	-49.65	294.37	3.65	-46.00
C#CCCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004839667	0	29	-1.0	-45.52	278.04	2.54	-42.98
C#CCCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004839668	0	26	-1.0	-54.97	263.20	0.90	-54.07
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004839669	0	36	-1.0	-48.42	306.95	3.79	-44.63
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004839670	0	36	-1.0	-47.81	316.99	2.22	-45.59
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004839671	0	25	-1.0	-58.34	253.65	0.94	-57.40
C#CCCS(=O)(=O)[N-]C(=O)C1(COC)CCCCC1	REAL250004839672	0	39	-1.0	-50.92	321.64	2.80	-48.12
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCCN12	REAL250004839673	0	36	-1.0	-52.27	308.25	3.51	-48.76
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CSC=C2S1	REAL250004839674	0	26	-1.0	-52.60	282.35	3.05	-49.55
C#CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1C	REAL250004839675	0	38	-1.0	-47.77	329.87	5.14	-42.63
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C(F)F)O1	REAL250004839676	0	29	-1.0	-47.02	288.61	2.43	-44.59
C#CCCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=C(F)C=C1	REAL250004839677	0	33	-1.0	-48.63	314.15	3.49	-45.14
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004839678	0	31	-1.0	-50.95	286.43	0.69	-50.26
C#CCCS(=O)(=O)[N-]C(=O)CC1(C#N)CCOCC1	REAL250004839679	0	34	-1.0	-50.13	299.83	0.94	-49.19
C#CCCS(=O)(=O)[N-]C(=O)C1CC2=C(Cl)C=CC=C21	REAL250004839680	0	30	-1.0	-47.89	297.61	4.41	-43.48
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004839681	0	32	-1.0	-46.18	294.45	2.81	-43.37
C#CCCS(=O)(=O)[N-]C(=O)CC(C1CCC1)C1CCC1	REAL250004839682	0	42	-1.0	-48.37	340.34	5.46	-42.91
C#CCCS(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004839683	0	39	-1.0	-49.90	311.94	4.62	-45.28
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004839684	0	27	-1.0	-44.59	270.01	0.88	-43.71
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004839685	0	39	-1.0	-47.89	328.47	4.97	-42.92
C#CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=N1	REAL250004839686	0	27	-1.0	-50.45	278.76	1.91	-48.54
C#CCCS(=O)(=O)[N-]C(=O)C(CCC)OCC	REAL250004839687	0	35	-1.0	-50.66	308.39	2.72	-47.94
C#CCCS(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004839688	0	34	-1.0	-49.76	302.13	5.06	-44.70
C#CCCS(=O)(=O)[N-]C(=O)C(OCC)C1CC1	REAL250004839689	0	33	-1.0	-50.84	299.73	3.13	-47.71
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(SC)O1	REAL250004839690	0	30	-1.0	-49.77	296.89	2.50	-47.27
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004839691	0	27	-1.0	-49.89	275.81	2.94	-46.95
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004839692	0	35	-1.0	-52.94	313.43	4.68	-48.26
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCCOC)N=C1	REAL250004839693	0	36	-1.0	-52.06	334.34	1.17	-50.89
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004839694	0	30	-1.0	-50.93	287.29	2.00	-48.93
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004839695	0	34	-1.0	-45.76	305.77	2.81	-42.95
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004839696	0	28	-1.0	-50.27	281.12	2.27	-48.00
C#CCCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004839697	0	25	-1.0	-52.05	259.10	0.52	-51.53
C#CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1C	REAL250004839698	0	36	-1.0	-52.57	326.27	4.32	-48.25
C#CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC(C)=C1	REAL250004839699	0	36	-1.0	-51.48	331.51	4.30	-47.18
C#CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004839700	0	28	-1.0	-57.02	283.65	2.21	-54.81
C#CCCS(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004839701	0	29	-1.0	-55.42	290.44	1.63	-53.79
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN2C=CN=C12	REAL250004839702	0	32	-1.0	-61.09	301.06	4.22	-56.87
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004839703	0	36	-1.0	-48.88	309.19	4.21	-44.67
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCC	REAL250004839704	0	32	-1.0	-47.22	295.48	2.54	-44.68
C#CCCS(=O)(=O)[N-]C(=O)COCC1=CC=C(C)C=C1	REAL250004839705	0	36	-1.0	-51.37	331.51	4.31	-47.06
C#CCCS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004839706	0	29	-1.0	-47.74	277.53	2.93	-44.81
C#CCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004839706	1	30	0.0	-43.67	280.96	3.44	-40.23
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1C	REAL250004839707	0	33	-1.0	-52.16	297.26	2.78	-49.38
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=CNC1=O	REAL250004839708	0	32	-1.0	-65.76	298.84	1.44	-64.32
C#CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004839709	0	26	-1.0	-45.56	267.20	1.42	-44.14
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004839710	0	35	-1.0	-49.39	318.44	4.67	-44.72
C#CCCS(=O)(=O)[N-]C(=O)C1(OCC)CCC1	REAL250004839711	0	33	-1.0	-48.38	292.14	1.56	-46.82
C#CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1CC	REAL250004839712	0	29	-1.0	-45.92	289.01	2.28	-43.64
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C(=O)OC)O1	REAL250004839713	0	32	-1.0	-46.96	310.47	2.07	-44.89
C#CCCS(=O)(=O)[N-]C(=O)CN1C=C(C(=O)OC)C=N1	REAL250004839714	0	32	-1.0	-51.45	312.61	1.48	-49.97
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(N)=O)O1	REAL250004839715	0	31	-1.0	-48.07	308.11	-1.03	-49.10
C#CCCS(=O)(=O)[N-]C(=O)C(CCCC)C(C)C	REAL250004839716	0	40	-1.0	-47.34	328.44	4.82	-42.52
C#CCCS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004839717	0	33	-1.0	-49.55	294.66	2.56	-46.99
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004839718	0	36	-1.0	-48.12	309.16	4.22	-43.90
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC(F)=CC=C21	REAL250004839719	0	33	-1.0	-46.03	304.36	4.49	-41.54
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCOCC)N=C1	REAL250004839720	0	36	-1.0	-49.07	334.70	1.35	-47.72
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004839721	0	26	-1.0	-56.57	272.22	0.93	-55.64
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(OC)C=C1	REAL250004839722	0	34	-1.0	-50.51	314.97	3.18	-47.33
C#CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004839723	0	23	-1.0	-49.81	258.15	2.19	-47.62
C#CCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CS1	REAL250004839724	0	30	-1.0	-47.62	294.16	3.67	-43.95
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004839725	0	31	-1.0	-52.71	293.81	0.63	-52.08
C#CCCS(=O)(=O)[N-]C(=O)CCCOCCOCC	REAL250004839726	0	39	-1.0	-51.50	348.12	1.40	-50.10
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(SC)=C1	REAL250004839727	0	30	-1.0	-49.25	300.00	2.68	-46.57
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(NC(C)=O)=C1	REAL250004839728	0	32	-1.0	-52.39	305.96	1.34	-51.05
C#CCCS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004839729	0	29	-1.0	-51.19	277.60	1.26	-49.93
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004839730	0	29	-1.0	-53.30	285.33	3.16	-50.14
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC(OC)=NO1	REAL250004839731	0	32	-1.0	-44.36	304.95	-0.27	-44.63
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004839732	0	32	-1.0	-49.03	302.71	3.03	-46.00
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004839733	0	28	-1.0	-48.15	285.18	2.24	-45.91
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004839734	0	23	-1.0	-50.43	258.13	2.13	-48.30
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004839735	0	37	-1.0	-50.68	320.73	2.64	-48.04
C#CCCS(=O)(=O)[N-]C(=O)CC(CC)C(C)(C)C	REAL250004839736	0	40	-1.0	-46.70	317.48	3.69	-43.01
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1CC	REAL250004839737	0	32	-1.0	-47.50	294.33	4.18	-43.32
C#CCCS(=O)(=O)[N-]C(=O)C1=C(COC)SC=C1	REAL250004839738	0	30	-1.0	-52.35	295.03	1.41	-50.94
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004839739	0	33	-1.0	-55.61	306.93	4.52	-51.09
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CCC1	REAL250004839740	0	40	-1.0	-53.36	328.03	4.03	-49.33
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=NN1C	REAL250004839741	0	32	-1.0	-47.02	309.03	1.47	-45.55
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2CCC(C)CC2=N1	REAL250004839742	0	36	-1.0	-59.10	319.63	3.38	-55.72
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004839743	0	35	-1.0	-45.18	306.59	3.73	-41.45
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C)=C1	REAL250004839744	0	36	-1.0	-50.31	324.95	5.38	-44.93
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004839745	0	26	-1.0	-49.35	270.28	1.76	-47.59
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004839746	0	25	-1.0	-48.59	258.09	-1.79	-50.38
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CN=C(C)S1	REAL250004839747	0	29	-1.0	-49.70	292.83	1.83	-47.87
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004839748	0	28	-1.0	-51.45	274.44	1.82	-49.63
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004839749	0	32	-1.0	-47.45	307.43	-1.59	-49.04
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004839750	0	31	-1.0	-58.11	289.74	0.41	-57.70
C#CCCS(=O)(=O)[N-]C(=O)C(OCC)C(C)C	REAL250004839751	0	35	-1.0	-50.11	305.28	3.08	-47.03
C#CCCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004839752	0	35	-1.0	-45.72	306.29	0.40	-45.32
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004839753	0	32	-1.0	-45.09	286.84	0.14	-44.95
C#CCCS(=O)(=O)[N-]C(=O)C1=CON=C1CC	REAL250004839754	0	28	-1.0	-46.10	271.21	1.42	-44.68
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004839755	0	30	-1.0	-48.43	288.00	2.97	-45.46
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004839756	0	31	-1.0	-64.71	289.69	-1.53	-66.24
C#CCCS(=O)(=O)[N-]C(=O)C(CC)NC(C)=O	REAL250004839757	0	32	-1.0	-45.25	288.49	-0.49	-45.74
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1F	REAL250004839758	0	29	-1.0	-54.90	284.36	3.54	-51.36
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](CC(C)C)NC(C)=O	REAL250004839759	0	38	-1.0	-57.92	327.09	2.00	-55.92
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)C=CC2=N1	REAL250004839760	0	32	-1.0	-59.29	303.37	3.74	-55.55
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004839761	0	28	-1.0	-53.90	286.33	2.23	-51.67
C#CCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004839762	0	28	-1.0	-46.87	267.77	-0.38	-47.25
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004839763	0	29	-1.0	-59.57	278.91	3.10	-56.47
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CCC1	REAL250004839764	0	36	-1.0	-47.99	322.15	3.84	-44.15
C#CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004839765	0	31	-1.0	-46.68	291.08	2.02	-44.66
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004839766	0	29	-1.0	-50.54	283.15	3.12	-47.42
C#CCCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004839767	0	33	-1.0	-50.98	285.20	3.48	-47.50
C#CCCS(=O)(=O)[N-]C(=O)C1CC1(C)Br	REAL250004839768	0	26	-1.0	-47.63	263.87	2.37	-45.26
C#CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004839769	0	29	-1.0	-52.52	271.57	2.66	-49.86
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCCO1	REAL250004839770	0	39	-1.0	-51.17	320.63	3.33	-47.84
C#CCCS(=O)(=O)[N-]C(=O)C(C)=CC1CCC(C)CC1	REAL250004839771	0	42	-1.0	-50.04	342.83	5.48	-44.56
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=CC=C21	REAL250004839772	0	32	-1.0	-60.47	302.97	2.61	-57.86
C#CCCS(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004839773	0	36	-1.0	-50.08	305.02	2.39	-47.69
C#CCCS(=O)(=O)[N-]C(=O)CN1CC(=O)N(C)C1=O	REAL250004839774	0	31	-1.0	-51.39	298.40	0.31	-51.08
C#CCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004839775	0	34	-1.0	-48.83	292.69	1.46	-47.37
C#CCCS(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004839776	0	27	-1.0	-51.00	280.44	1.89	-49.11
C#CCCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004839777	0	26	-1.0	-51.44	271.03	1.79	-49.65
C#CCCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004839778	0	33	-1.0	-49.53	294.37	3.81	-45.72
C#CCCS(=O)(=O)[N-]C(=O)CCCCCCSC	REAL250004839779	0	38	-1.0	-47.38	346.34	4.72	-42.66
C#CCCS(=O)(=O)[N-]C(=O)C=CSC1=CC=CC=C1	REAL250004839780	0	31	-1.0	-50.23	311.09	4.42	-45.81
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004839781	0	33	-1.0	-62.53	296.24	1.10	-61.43
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004839782	0	30	-1.0	-48.58	294.29	3.67	-44.91
C#CCCS(=O)(=O)[N-]C(=O)CC1=C2CCCCN2N=C1	REAL250004839783	0	36	-1.0	-52.18	319.36	2.75	-49.43
C#CCCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004839784	0	30	-1.0	-46.18	273.84	0.50	-45.68
C#CCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004839785	0	33	-1.0	-49.15	288.12	3.86	-45.29
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004839786	0	33	-1.0	-49.91	289.24	3.43	-46.48
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004839787	0	36	-1.0	-51.44	296.60	3.52	-47.92
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1C	REAL250004839788	0	32	-1.0	-48.00	292.69	0.94	-47.06
C#CCCS(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004839789	0	34	-1.0	-54.74	310.31	3.98	-50.76
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCC(F)(F)CC1	REAL250004839790	0	35	-1.0	-44.12	302.26	3.35	-40.77
C#CCCS(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004839791	0	32	-1.0	-44.88	287.36	2.10	-42.78
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=C1	REAL250004839792	0	33	-1.0	-48.99	312.85	0.39	-48.60
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(OC)=C1C	REAL250004839793	0	36	-1.0	-52.60	318.63	3.43	-49.17
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCOC)N=C1	REAL250004839794	0	36	-1.0	-49.05	328.67	0.83	-48.22
C#CCCS(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004839795	0	36	-1.0	-48.33	323.35	5.24	-43.09
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004839796	0	29	-1.0	-60.73	276.59	1.27	-59.46
C#CCCS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004839797	0	33	-1.0	-46.05	287.83	1.11	-44.94
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004839798	0	34	-1.0	-48.60	279.22	3.27	-45.33
C#CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(Cl)C=C21	REAL250004839799	0	30	-1.0	-47.51	297.62	4.41	-43.10
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C	REAL250004839800	0	32	-1.0	-51.91	297.30	1.90	-50.01
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004839801	0	29	-1.0	-45.21	291.44	1.87	-43.34
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004839802	0	28	-1.0	-51.96	282.44	1.89	-50.07
C#CCCS(=O)(=O)[N-]C(=O)C(OCC)C1CCOC1	REAL250004839803	0	37	-1.0	-48.91	322.85	1.85	-47.06
C#CCCS(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004839804	0	40	-1.0	-44.18	308.07	3.43	-40.75
C#CCCS(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004839805	0	36	-1.0	-49.23	331.69	5.55	-43.68
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)N=C1	REAL250004839806	0	29	-1.0	-47.48	297.30	2.53	-44.95
C#CCCS(=O)(=O)[N-]C(=O)C1(CC)CCNC1=O	REAL250004839807	0	33	-1.0	-48.43	286.59	-0.23	-48.66
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=C(OC)C=C1F	REAL250004839808	0	29	-1.0	-54.85	283.15	0.21	-54.64
C#CCCS(=O)(=O)[N-]C(=O)C(C)CN1C=CC(C)=N1	REAL250004839809	0	35	-1.0	-47.36	319.37	2.70	-44.66
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004839810	0	33	-1.0	-67.11	304.02	3.31	-63.80
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004839811	0	28	-1.0	-54.39	274.24	1.57	-52.82
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004839812	0	28	-1.0	-42.84	270.88	1.55	-41.29
C#CCCS(=O)(=O)[N-]C(=O)C1CC12CC(OCC)C2	REAL250004839813	0	37	-1.0	-50.24	328.68	3.03	-47.21
C#CCCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004839814	0	24	-1.0	-44.86	256.79	1.20	-43.66
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004839815	0	26	-1.0	-48.52	270.23	0.60	-47.92
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CCC)S1	REAL250004839816	0	32	-1.0	-50.38	309.25	4.06	-46.32
C#CCCS(=O)(=O)[N-]C(=O)CCCCCOCC	REAL250004839817	0	38	-1.0	-48.46	335.64	2.73	-45.73
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004839818	0	33	-1.0	-55.32	295.65	2.68	-52.64
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C1CC1	REAL250004839819	0	36	-1.0	-53.72	328.82	3.47	-50.25
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)C(F)=C1	REAL250004839820	0	33	-1.0	-48.30	311.99	2.72	-45.58
C#CCCS(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004839821	0	37	-1.0	-46.49	300.97	2.25	-44.24
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004839822	0	28	-1.0	-45.70	274.77	3.89	-41.81
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004839823	0	31	-1.0	-57.79	294.34	3.15	-54.64
C#CCCS(=O)(=O)[N-]C(=O)C(OCC)C1CCCC1	REAL250004839824	0	39	-1.0	-50.16	332.94	4.36	-45.80
C#CCCS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004839825	0	33	-1.0	-49.70	295.22	3.86	-45.84
C#CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCCC1	REAL250004839826	0	35	-1.0	-47.59	314.26	3.26	-44.33
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1	REAL250004839827	0	32	-1.0	-51.08	294.99	1.78	-49.30
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004839828	0	33	-1.0	-50.27	310.46	2.90	-47.37
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC#N)N=C1	REAL250004839829	0	33	-1.0	-51.03	315.86	2.27	-48.76
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004839830	0	29	-1.0	-53.56	279.22	0.90	-52.66
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=N1	REAL250004839831	0	34	-1.0	-53.69	312.00	3.14	-50.55
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004839832	0	34	-1.0	-53.71	291.32	2.35	-51.36
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC2CC2)S1	REAL250004839833	0	32	-1.0	-48.51	314.40	2.88	-45.63
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CN=C1SC	REAL250004839834	0	28	-1.0	-53.36	282.33	0.20	-53.16
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004839835	0	29	-1.0	-50.78	283.61	0.22	-50.56
C#CCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004839836	0	28	-1.0	-50.06	273.03	-1.05	-51.11
C#CCCS(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004839837	0	33	-1.0	-62.58	295.00	2.21	-60.37
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1CC	REAL250004839838	0	38	-1.0	-50.55	311.94	3.91	-46.64
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004839839	0	29	-1.0	-55.47	286.14	1.83	-53.64
C#CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)S1	REAL250004839840	0	32	-1.0	-48.57	306.12	3.82	-44.75
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004839841	0	28	-1.0	-50.70	275.48	1.82	-48.88
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(CC)N=C1	REAL250004839842	0	36	-1.0	-51.54	323.22	3.18	-48.36
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004839843	0	30	-1.0	-53.43	291.07	3.91	-49.52
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004839844	0	30	-1.0	-47.56	291.95	3.93	-43.63
C#CCCS(=O)(=O)[N-]C(=O)CN1C=CC(C(=O)OC)=N1	REAL250004839845	0	32	-1.0	-54.13	311.88	1.46	-52.67
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)N=C1C	REAL250004839846	0	36	-1.0	-44.26	322.95	2.53	-41.73
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004839847	0	29	-1.0	-52.66	278.33	2.84	-49.82
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2=NN=CN2CC1	REAL250004839848	0	35	-1.0	-52.44	306.76	4.25	-48.19
C#CCCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004839849	0	30	-1.0	-61.42	274.61	-0.15	-61.57
C#CCCS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004839850	0	29	-1.0	-49.08	271.54	-1.84	-50.92
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)N=CO1	REAL250004839851	0	25	-1.0	-47.98	266.23	-1.61	-49.59
C#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC(C)=NO2)CC1	REAL250004839852	0	32	-1.0	-45.88	299.36	3.32	-42.56
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004839853	0	28	-1.0	-57.81	274.36	1.16	-56.65
C#CCCS(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004839854	0	35	-1.0	-51.01	307.20	-0.24	-51.25
C#CCCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004839855	0	39	0.0	-56.95	310.26	3.25	-53.70
C#CCCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004839856	0	31	-1.0	-50.85	291.07	4.11	-46.74
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004839857	0	26	-1.0	-56.09	272.19	2.58	-53.51
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CO1	REAL250004839858	0	39	-1.0	-50.73	326.53	3.32	-47.41
C#CCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004839859	0	34	-1.0	-45.12	293.37	2.88	-42.24
C#CCCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004839860	0	33	-1.0	-47.64	283.80	3.41	-44.23
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C=C1	REAL250004839861	0	33	-1.0	-56.67	299.23	3.61	-53.06
C#CCCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004839862	0	31	-1.0	-59.50	299.21	2.15	-57.35
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C(C)C	REAL250004839863	0	36	-1.0	-46.68	310.28	1.78	-44.90
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004839864	0	29	-1.0	-49.73	272.34	2.33	-47.40
C#CCCS(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004839865	0	36	-1.0	-46.75	307.40	3.23	-43.52
C#CCCS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004839866	0	30	-1.0	-46.43	276.77	-1.13	-47.56
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC	REAL250004839867	0	32	-1.0	-56.91	292.40	2.15	-54.76
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004839868	0	27	-1.0	-49.89	275.66	2.83	-47.06
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=N1	REAL250004839869	0	28	-1.0	-50.52	285.83	2.23	-48.29
C#CCCS(=O)(=O)[N-]C(=O)CC1=CSC(C2CC2)=N1	REAL250004839870	0	32	-1.0	-51.33	312.12	2.53	-48.80
C#CCCS(=O)(=O)[N-]C(=O)C1=COC(C(C)(C)C)=N1	REAL250004839871	0	34	-1.0	-52.11	314.25	-0.16	-52.27
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004839872	0	33	-1.0	-47.56	300.12	4.17	-43.39
C#CCCS(=O)(=O)[N-]C(=O)CCC1CC(C)(C)CO1	REAL250004839873	0	39	-1.0	-48.81	334.26	2.62	-46.19
C#CCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)(F)F	REAL250004839874	0	34	-1.0	-45.27	297.14	2.95	-42.32
C#CCCS(=O)(=O)[N-]C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004839875	0	39	-1.0	-49.87	336.53	4.74	-45.13
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)CO1	REAL250004839876	0	40	-1.0	-51.02	335.52	3.97	-47.05
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004839877	0	34	-1.0	-40.52	273.94	3.02	-37.50
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004839878	0	34	-1.0	-47.57	300.52	2.21	-45.36
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004839879	0	26	-1.0	-58.40	272.23	2.52	-55.88
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(CC(C)C)C=C1	REAL250004839880	0	35	-1.0	-57.75	315.58	2.86	-54.89
C#CCCS(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004839881	0	38	-1.0	-47.31	340.01	5.72	-41.59
C#CCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004839882	0	36	-1.0	-52.24	312.36	2.47	-49.77
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004839883	0	33	-1.0	-48.96	291.53	0.87	-48.09
C#CCCS(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004839884	0	35	-1.0	-47.07	313.99	0.05	-47.02
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1CC	REAL250004839885	0	36	-1.0	-48.46	325.82	3.86	-44.60
C#CCCS(=O)(=O)[N-]C(=O)C1=C2N=CC(C)=CN2N=C1	REAL250004839886	0	31	-1.0	-62.91	298.39	2.24	-60.67
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004839887	0	37	-1.0	-54.39	319.63	3.36	-51.03
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(=C)CC1	REAL250004839888	0	33	-1.0	-47.68	290.15	3.35	-44.33
C#CCCS(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004839889	0	37	-1.0	-48.33	314.59	2.42	-45.91
C#CCCS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004839890	0	36	-1.0	-47.65	296.21	3.75	-43.90
C#CCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004839891	0	33	-1.0	-51.15	297.61	2.81	-48.34
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004839892	0	30	-1.0	-48.55	283.56	2.57	-45.98
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004839893	0	28	-1.0	-43.66	271.04	1.54	-42.12
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004839894	0	33	-1.0	-48.78	283.96	2.07	-46.71
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004839895	0	33	-1.0	-46.94	304.47	3.69	-43.25
C#CCCS(=O)(=O)[N-]C(=O)CC1=C(C)N=C(C)S1	REAL250004839896	0	31	-1.0	-48.59	301.87	1.86	-46.73
C#CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004839897	0	32	-1.0	-51.16	302.86	1.94	-49.22
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1CC	REAL250004839898	0	30	-1.0	-49.73	295.31	4.12	-45.61
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2=NNC=C2C1C	REAL250004839899	0	36	-1.0	-52.18	306.74	1.57	-50.61
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004839900	0	33	-1.0	-49.30	285.81	3.61	-45.69
C#CCCS(=O)(=O)[N-]C(=O)C1(OC)CCSC1	REAL250004839901	0	31	-1.0	-43.70	284.11	0.94	-42.76
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004839902	0	28	-1.0	-50.22	276.81	1.75	-48.47
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OCC	REAL250004839903	0	35	-1.0	-57.70	314.28	3.08	-54.62
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004839904	0	39	-1.0	-50.38	323.60	4.98	-45.40
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004839905	0	29	-1.0	-55.38	281.09	1.82	-53.56
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C(=O)OC)O1	REAL250004839906	0	32	-1.0	-47.00	310.46	2.14	-44.86
C#CCCS(=O)(=O)[N-]C(=O)C1=NNC2=C1CC(C)CC2	REAL250004839907	0	36	-1.0	-57.99	316.41	2.06	-55.93
C#CCCS(=O)(=O)[N-]C(=O)C1=C2CC(C)CCC2=NN1	REAL250004839907	1	36	-1.0	-48.38	316.34	2.05	-46.33
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C(=C)C	REAL250004839908	0	34	-1.0	-47.87	291.99	1.57	-46.30
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004839909	0	33	-1.0	-59.98	295.37	-1.08	-61.06
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004839910	0	33	-1.0	-48.83	287.93	3.31	-45.52
C#CCCS(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004839911	0	28	-1.0	-54.45	282.47	2.61	-51.84
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004839912	0	36	-1.0	-48.87	323.95	5.48	-43.39
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)=O)=C1	REAL250004839913	0	30	-1.0	-54.73	288.88	1.35	-53.38
C#CCCS(=O)(=O)[N-]C(=O)C1=NC(OC)=CC(OC)=N1	REAL250004839914	0	32	-1.0	-50.09	309.36	-2.96	-53.05
C#CCCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004839915	0	29	-1.0	-46.61	264.04	1.91	-44.70
C#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004839916	0	32	-1.0	-60.45	301.92	1.13	-59.32
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C(C)=C1	REAL250004839917	0	34	-1.0	-52.26	310.73	3.89	-48.37
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C(C2CC2)=C1	REAL250004839918	0	36	-1.0	-58.90	329.20	3.28	-55.62
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004839919	0	30	-1.0	-58.54	289.61	-1.16	-59.70
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004839920	0	31	-1.0	-56.44	297.38	3.16	-53.28
C#CCCS(=O)(=O)[N-]C(=O)C1=C2NN=C(C)C2=CC=C1	REAL250004839921	0	32	-1.0	-55.92	299.64	2.14	-53.78
C#CCCS(=O)(=O)[N-]C(=O)C1CCOC2(CCCC2)C1	REAL250004839922	0	40	-1.0	-48.76	327.72	2.95	-45.81
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C(C)=C1	REAL250004839923	0	33	-1.0	-45.48	312.29	4.16	-41.32
C#CCCS(=O)(=O)[N-]C(=O)C1C(C)C1OCC	REAL250004839924	0	33	-1.0	-45.97	297.61	1.71	-44.26
C#CCCS(=O)(=O)[N-]C(=O)C1CN(S(C)(=O)=O)C1	REAL250004839925	0	31	-1.0	-48.21	301.83	-2.35	-50.56
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004839926	0	30	-1.0	-48.94	284.89	1.41	-47.53
C#CCCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004839927	0	27	-1.0	-44.61	266.55	0.52	-44.09
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(OC)N=C1	REAL250004839928	0	35	-1.0	-46.16	324.07	0.85	-45.31
C#CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)NC1=O	REAL250004839929	0	35	-1.0	-63.30	318.18	1.41	-61.89
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004839930	0	30	-1.0	-58.30	290.09	3.31	-54.99
C#CCCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004839931	0	33	-1.0	-47.70	287.61	3.51	-44.19
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004839932	0	26	-1.0	-56.43	272.22	2.63	-53.80
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(Cl)=C1	REAL250004839933	0	32	-1.0	-47.00	311.08	4.46	-42.54
C#CCCS(=O)(=O)[N-]C(=O)CCCN1N=C(C)C=C1C	REAL250004839934	0	38	-1.0	-52.64	342.06	3.22	-49.42
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004839935	0	30	-1.0	-65.99	288.32	1.64	-64.35
C#CCCS(=O)(=O)[N-]C(=O)C1CCOC(C(C)C)C1	REAL250004839936	0	39	-1.0	-48.22	327.81	2.62	-45.60
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004839937	0	34	-1.0	-52.72	301.39	2.80	-49.92
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004839938	0	32	-1.0	-54.50	288.32	3.01	-51.49
C#CCCS(=O)(=O)[N-]C(=O)C1(OC)CS(=O)(=O)C1	REAL250004839939	0	30	-1.0	-48.46	287.75	-3.08	-51.54
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004839940	0	37	-1.0	-53.82	324.47	3.68	-50.14
C#CCCS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004839941	0	36	-1.0	-48.03	300.83	4.16	-43.87
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004839942	0	30	-1.0	-47.37	290.05	3.78	-43.59
C#CCCS(=O)(=O)[N-]C(=O)C1(CCCC)CC1	REAL250004839943	0	35	-1.0	-50.70	311.51	3.89	-46.81
C#CCCS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004839944	0	28	-1.0	-54.71	271.78	1.54	-53.17
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(F)=C1OC	REAL250004839945	0	29	-1.0	-47.98	284.11	1.36	-46.62
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=N1	REAL250004839946	0	28	-1.0	-51.36	287.46	1.97	-49.39
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1(C)CC1	REAL250004839947	0	36	-1.0	-50.49	316.90	5.27	-45.22
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004839948	0	40	-1.0	-50.34	312.78	3.46	-46.88
C#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CCSCC1	REAL250004839949	0	31	-1.0	-41.80	291.26	2.41	-39.39
C#CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004839950	0	35	-1.0	-47.32	306.64	2.43	-44.89
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004839951	0	28	-1.0	-48.44	272.55	1.54	-46.90
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004839952	0	33	-1.0	-44.52	305.48	1.50	-43.02
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C#N)C=C1C	REAL250004839953	0	33	-1.0	-47.37	314.49	3.99	-43.38
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)O1	REAL250004839954	0	30	-1.0	-51.86	291.07	1.99	-49.87
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004839955	0	33	-1.0	-48.37	307.07	2.38	-45.99
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004839956	0	29	-1.0	-57.41	281.13	4.11	-53.30
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004839957	0	29	-1.0	-50.39	284.77	3.13	-47.26
C#CCCS(=O)(=O)[N-]C(=O)CC1(C=C)CCCCC1	REAL250004839958	0	39	-1.0	-46.13	312.02	4.04	-42.09
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(=O)OCC	REAL250004839959	0	32	-1.0	-47.31	303.64	2.77	-44.54
C#CCCS(=O)(=O)[N-]C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004839960	0	29	-1.0	-54.18	286.56	3.80	-50.38
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=CC=C2O1	REAL250004839961	0	32	-1.0	-52.65	303.70	3.70	-48.95
C#CCCS(=O)(=O)[N-]C(=O)CC1=NN(C(C)C)C=C1	REAL250004839962	0	35	-1.0	-57.05	317.88	2.51	-54.54
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004839963	0	33	-1.0	-50.51	302.96	2.44	-48.07
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004839964	0	28	-1.0	-52.60	277.58	1.25	-51.35
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004839965	0	33	-1.0	-48.42	297.73	3.25	-45.17
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N=CS1	REAL250004839966	0	29	-1.0	-49.41	290.35	1.65	-47.76
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)C=C1	REAL250004839967	0	30	-1.0	-47.30	302.27	4.38	-42.92
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004839968	0	31	-1.0	-60.18	288.17	3.47	-56.71
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)(C)C)=C1	REAL250004839969	0	38	-1.0	-50.78	338.30	4.22	-46.56
C#CCCS(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004839970	0	31	-1.0	-49.36	293.93	2.27	-47.09
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004839971	0	38	0.0	-38.57	303.59	3.03	-35.54
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004839971	1	38	0.0	-38.56	304.34	2.99	-35.57
C#CCCS(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004839971	1	37	-1.0	-50.50	309.14	1.12	-49.38
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004839972	0	29	-1.0	-46.40	286.85	2.16	-44.24
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1CC	REAL250004839973	0	33	-1.0	-47.01	291.88	1.28	-45.73
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004839974	0	35	-1.0	-49.45	309.65	4.41	-45.04
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004839975	0	28	-1.0	-48.20	276.41	-0.87	-49.07
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004839976	0	28	-1.0	-50.74	276.25	-2.64	-53.38
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004839977	0	28	-1.0	-43.85	275.30	-0.98	-44.83
C#CCCS(=O)(=O)[N-]C(=O)COC1=C(C)OC=CC1=O	REAL250004839978	0	32	-1.0	-62.15	307.67	2.48	-59.67
C#CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004839979	0	31	-1.0	-43.51	278.79	2.34	-41.17
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004839980	0	30	-1.0	-48.04	275.16	0.35	-47.69
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004839981	0	27	-1.0	-47.52	277.50	1.56	-45.96
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004839982	0	26	-1.0	-44.86	276.83	1.90	-42.96
C#CCCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004839983	0	32	-1.0	-50.67	283.00	2.98	-47.69
C#CCCS(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004839984	0	38	-1.0	-50.57	309.80	3.46	-47.11
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004839985	0	31	-1.0	-53.81	286.58	2.13	-51.68
C#CCCS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004839986	0	33	-1.0	-49.26	283.25	0.63	-48.63
C#CCCS(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004839987	0	30	-1.0	-50.58	305.45	-0.16	-50.74
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004839988	0	28	-1.0	-56.82	274.31	1.17	-55.65
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(CCC)=C1	REAL250004839989	0	35	-1.0	-53.82	322.59	1.75	-52.07
C#CCCS(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004839990	0	37	-1.0	-50.37	302.43	2.26	-48.11
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OCC)=N1	REAL250004839991	0	35	-1.0	-54.59	323.11	1.26	-53.33
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004839992	0	31	-1.0	-55.53	287.81	2.07	-53.46
C#CCCS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004839993	0	39	0.0	-66.66	331.15	3.09	-63.57
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)NC1=O	REAL250004839994	0	35	-1.0	-62.67	316.62	2.02	-60.65
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004839995	0	25	-1.0	-40.16	270.84	1.42	-38.74
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004839996	0	33	-1.0	-59.85	298.83	2.78	-57.07
C#CCCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)N=C2NC=C1	REAL250004839997	0	31	-1.0	-72.49	295.44	1.62	-70.87
C#CCCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)NC2=NC=C1	REAL250004839997	1	31	-1.0	-61.59	295.60	1.62	-59.97
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004839998	0	33	-1.0	-48.10	304.03	3.02	-45.08
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(CC)NC1=O	REAL250004839999	0	35	-1.0	-63.86	316.17	1.87	-61.99
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)S1	REAL250004840000	0	33	-1.0	-50.44	319.35	4.84	-45.60
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004840001	0	36	-1.0	-46.47	298.52	1.63	-44.84
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC=C)N=C1	REAL250004840002	0	30	-1.0	-50.23	291.98	1.89	-48.34
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)OC2	REAL250004840003	0	37	-1.0	-48.09	310.29	2.06	-46.03
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004840004	0	38	-1.0	-49.43	311.97	3.82	-45.61
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=NS1	REAL250004840005	0	30	-1.0	-42.08	293.64	1.16	-40.92
C#CCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)COC1	REAL250004840006	0	36	-1.0	-49.34	305.85	1.50	-47.84
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004840007	0	36	-1.0	-53.12	319.72	5.25	-47.87
C#CCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004840008	0	28	-1.0	-59.71	271.65	-0.10	-59.81
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004840009	0	31	-1.0	-45.55	293.95	2.32	-43.23
C#CCCS(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004840010	0	38	-1.0	-49.09	318.54	4.00	-45.09
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004840011	0	39	-1.0	-48.36	328.57	4.53	-43.83
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004840012	0	41	-1.0	-49.08	332.59	4.39	-44.69
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1OC	REAL250004840013	0	33	-1.0	-52.23	310.37	-0.65	-52.88
C#CCCS(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004840014	0	40	-1.0	-47.37	325.60	4.76	-42.61
C#CCCS(=O)(=O)[N-]C(=O)C1C2CCC(C2)C1(C)C	REAL250004840015	0	39	-1.0	-50.17	310.02	4.04	-46.13
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004840016	0	33	-1.0	-56.21	310.17	0.12	-56.09
C#CCCS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004840017	0	27	-1.0	-39.54	261.90	-0.01	-39.55
C#CCCS(=O)(=O)[N-]C(=O)CC1(C(=C)F)CCC1	REAL250004840018	0	33	-1.0	-45.49	293.75	3.33	-42.16
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004840019	0	27	-1.0	-49.09	278.59	3.22	-45.87
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004840020	0	29	-1.0	-53.86	285.35	-2.17	-56.03
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004840021	0	29	-1.0	-63.12	284.01	-2.35	-65.47
C#CCCS(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004840022	0	36	-1.0	-51.13	309.22	3.04	-48.09
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004840023	0	31	-1.0	-57.79	295.31	3.14	-54.65
C#CCCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004840024	0	32	-1.0	-45.42	298.55	3.38	-42.04
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004840025	0	28	-1.0	-52.23	275.86	1.45	-50.78
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004840026	0	31	-1.0	-48.79	277.49	1.20	-47.59
C#CCCS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004840027	0	35	-1.0	-47.13	308.74	3.85	-43.28
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004840028	0	29	-1.0	-48.64	288.46	0.64	-48.00
C#CCCS(=O)(=O)[N-]C(=O)CC1COCC(C)(C)O1	REAL250004840029	0	37	-1.0	-51.92	318.05	1.58	-50.34
C#CCCS(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004840030	0	36	-1.0	-48.43	303.58	1.65	-46.78
C#CCCS(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004840031	0	31	-1.0	-45.25	298.24	3.08	-42.17
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004840032	0	30	-1.0	-49.09	287.89	0.98	-48.11
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL250004840033	0	37	-1.0	-55.44	328.34	3.47	-51.97
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)(C)C	REAL250004840034	0	35	-1.0	-46.27	301.70	3.71	-42.56
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004840035	0	36	-1.0	-50.22	307.01	4.23	-45.99
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004840036	0	33	-1.0	-53.36	290.89	1.53	-51.83
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004840037	0	33	-1.0	-48.40	280.17	3.34	-45.06
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004840038	0	32	-1.0	-53.39	297.14	2.31	-51.08
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(CC)=N1	REAL250004840039	0	28	-1.0	-53.90	282.38	1.06	-52.84
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004840040	0	36	-1.0	-48.05	301.19	4.17	-43.88
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004840041	0	36	-1.0	-46.82	301.57	4.01	-42.81
C#CCCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004840042	0	31	-1.0	-49.71	276.13	1.29	-48.42
C#CCCS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004840043	0	36	-1.0	-51.20	304.89	3.92	-47.28
C#CCCS(=O)(=O)[N-]C(=O)C1(COC)CCCCO1	REAL250004840044	0	37	-1.0	-50.92	316.02	0.83	-50.09
C#CCCS(=O)(=O)[N-]C(=O)[C@]12CCO[C@@H]1CCCCC2	REAL250004840045	0	40	-1.0	-46.94	309.54	2.62	-44.32
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004840046	0	29	-1.0	-49.76	280.43	2.10	-47.66
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1SC	REAL250004840047	0	33	-1.0	-51.60	313.09	4.27	-47.33
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004840048	0	30	-1.0	-52.17	289.07	3.09	-49.08
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1C	REAL250004840049	0	36	-1.0	-48.81	321.89	3.15	-45.66
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004840050	0	29	-1.0	-54.91	286.29	1.08	-53.83
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004840051	0	28	-1.0	-51.48	280.06	1.88	-49.60
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004840052	0	34	-1.0	-51.29	291.18	4.00	-47.29
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004840053	0	36	-1.0	-49.22	303.62	3.98	-45.24
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CCC	REAL250004840054	0	35	-1.0	-50.62	309.00	4.86	-45.76
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(OC)(CC1)CC2	REAL250004840055	0	40	-1.0	-47.61	323.86	2.43	-45.18
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1C(C)=O	REAL250004840056	0	31	-1.0	-58.42	292.53	1.67	-56.75
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004840057	0	29	-1.0	-68.59	278.10	2.28	-66.31
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=NC2=C1	REAL250004840058	0	28	-1.0	-53.19	284.27	2.15	-51.04
C#CCCS(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004840059	0	32	-1.0	-54.56	303.43	3.13	-51.43
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004840060	0	30	-1.0	-50.41	285.56	3.86	-46.55
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1Cl	REAL250004840061	0	30	-1.0	-51.99	299.80	4.29	-47.70
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004840062	0	30	-1.0	-48.94	291.97	3.93	-45.01
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1OC	REAL250004840063	0	31	-1.0	-50.73	301.34	3.56	-47.17
C#CCCS(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004840064	0	39	-1.0	-49.76	324.29	3.70	-46.06
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004840065	0	36	-1.0	-48.60	296.16	3.91	-44.69
C#CCCS(=O)(=O)[N-]C(=O)C1(OC)CCCCCC1	REAL250004840066	0	39	-1.0	-48.34	312.41	2.59	-45.75
C#CCCS(=O)(=O)[N-]C(=O)C(C)(NC(C)=O)C(C)C	REAL250004840067	0	38	-1.0	-45.43	317.94	1.02	-44.41
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004840068	0	36	-1.0	-53.48	314.23	5.21	-48.27
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004840069	0	36	-1.0	-51.17	319.69	5.26	-45.91
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)C)S1	REAL250004840070	0	35	-1.0	-50.72	325.95	4.54	-46.18
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004840071	0	34	-1.0	-50.13	313.70	3.74	-46.39
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004840072	0	29	-1.0	-47.30	280.00	0.94	-46.36
C#CCCS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004840073	0	28	-1.0	-47.29	271.75	1.32	-45.97
C#CCCS(=O)(=O)[N-]C(=O)CC1=C(Cl)C=NN1C	REAL250004840074	0	29	-1.0	-47.03	292.39	1.36	-45.67
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004840075	0	32	-1.0	-56.13	295.15	1.53	-54.60
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004840076	0	36	-1.0	-47.83	303.20	4.20	-43.63
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004840077	0	25	-1.0	-45.89	260.99	0.91	-44.98
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004840078	0	29	-1.0	-65.38	279.77	3.88	-61.50
C#CCCS(=O)(=O)[N-]C(=O)C1=NN2C=CC=C(C)C2=C1	REAL250004840079	0	32	-1.0	-60.15	303.80	2.96	-57.19
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004840080	0	31	-1.0	-46.80	297.39	0.81	-45.99
C#CCCS(=O)(=O)[N-]C(=O)CCOCCOCC	REAL250004840081	0	36	-1.0	-47.14	326.62	0.63	-46.51
C#CCCS(=O)(=O)[N-]C(=O)COC1(C)CCOCC1	REAL250004840082	0	37	-1.0	-50.81	315.38	1.27	-49.54
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004840083	0	34	-1.0	-52.95	304.65	2.11	-50.84
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004840084	0	33	-1.0	-52.99	291.15	-0.76	-53.75
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004840085	0	29	-1.0	-47.23	287.49	3.13	-44.10
C#CCCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)(C)C	REAL250004840086	0	38	-1.0	-44.89	319.94	1.39	-43.50
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004840087	0	30	-1.0	-43.72	287.88	3.20	-40.52
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004840088	0	33	-1.0	-52.58	297.03	4.77	-47.81
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004840089	0	26	-1.0	-48.90	273.18	1.22	-47.68
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1F	REAL250004840090	0	30	-1.0	-49.21	297.46	3.97	-45.24
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(C)=C1	REAL250004840091	0	33	-1.0	-51.44	302.70	2.83	-48.61
C#CCCS(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004840092	0	27	-1.0	-57.31	274.31	2.00	-55.31
C#CCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004840093	0	30	-1.0	-47.44	284.35	3.21	-44.23
C#CCCS(=O)(=O)[N-]C(=O)CC1(COC)CCCC1	REAL250004840094	0	39	-1.0	-48.05	325.13	2.59	-45.46
C#CCCS(=O)(=O)[N-]C(=O)C1(CC#C)CCCCO1	REAL250004840095	0	35	-1.0	-49.38	307.97	2.63	-46.75
C#CCCS(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004840096	0	29	-1.0	-62.70	287.43	-0.69	-63.39
C#CCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004840097	0	32	-1.0	-48.02	292.99	0.64	-47.38
C#CCCS(=O)(=O)[N-]C(=O)[C@H](C)CC1CCCCC1	REAL250004840098	0	41	-1.0	-47.88	334.65	4.84	-43.04
C#CCCS(=O)(=O)[N-]C(=O)COCC1=NOC(C)=C1	REAL250004840099	0	32	-1.0	-50.04	306.29	1.80	-48.24
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=C1C	REAL250004840100	0	35	-1.0	-51.27	318.80	2.66	-48.61
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC)N=C1	REAL250004840101	0	35	-1.0	-50.38	317.33	2.57	-47.81
C#CCCS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004840102	0	26	-1.0	-49.60	269.76	1.04	-48.56
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004840103	0	36	-1.0	-45.56	303.91	1.77	-43.79
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004840104	0	40	-1.0	-48.22	340.06	5.36	-42.86
C#CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=C1	REAL250004840105	0	28	-1.0	-50.46	283.01	2.23	-48.23
C#CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004840106	0	28	-1.0	-51.32	272.07	0.13	-51.19
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC=C	REAL250004840107	0	33	-1.0	-51.16	300.95	4.66	-46.50
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004840108	0	39	-1.0	-50.54	311.28	3.89	-46.65
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004840109	0	37	-1.0	-53.05	312.01	3.47	-49.58
C#CCCS(=O)(=O)[N-]C(=O)[C@]12CC(=O)N[C@H]1CCCC2	REAL250004840110	0	37	-1.0	-51.16	315.12	0.32	-50.84
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004840111	0	35	-1.0	-48.52	314.05	3.51	-45.01
C#CCCS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004840112	0	27	-1.0	-49.63	277.08	1.24	-48.39
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)N=C2S1	REAL250004840113	0	29	-1.0	-45.86	294.08	3.15	-42.71
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004840114	0	28	-1.0	-45.62	272.00	1.55	-44.07
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)C=C1C	REAL250004840115	0	35	-1.0	-48.22	314.21	3.66	-44.56
C#CCCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004840116	0	31	-1.0	-49.83	279.44	1.28	-48.55
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004840117	0	32	-1.0	-48.79	298.58	2.96	-45.83
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(C)C=C1	REAL250004840118	0	38	-1.0	-46.92	331.88	5.24	-41.68
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC(C)=C1	REAL250004840119	0	32	-1.0	-51.35	297.38	3.04	-48.31
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(CC)=C1	REAL250004840120	0	32	-1.0	-50.55	297.38	3.04	-47.51
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)(F)CC	REAL250004840121	0	34	-1.0	-54.49	298.98	2.88	-51.61
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004840122	0	31	-1.0	-47.61	291.14	0.85	-46.76
C#CCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004840123	0	30	-1.0	-44.23	276.50	0.44	-43.79
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004840124	0	33	-1.0	-57.10	308.39	2.48	-54.62
C#CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)NCC2	REAL250004840125	0	31	-1.0	-70.44	292.54	0.56	-69.88
C#CCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCOC1	REAL250004840126	0	37	-1.0	-49.87	317.56	1.82	-48.05
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004840127	0	33	-1.0	-57.40	306.88	4.53	-52.87
C#CCCS(=O)(=O)[N-]C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004840128	0	29	-1.0	-54.31	285.11	3.16	-51.15
C#CCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)CC	REAL250004840129	0	40	-1.0	-46.90	328.07	4.11	-42.79
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C)C=C1	REAL250004840130	0	36	-1.0	-50.02	324.95	5.39	-44.63
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(CCC)=C1	REAL250004840131	0	35	-1.0	-50.22	318.88	3.82	-46.40
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004840132	0	32	-1.0	-57.40	299.59	2.23	-55.17
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CO1	REAL250004840133	0	28	-1.0	-48.86	269.83	-1.32	-50.18
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004840134	0	32	-1.0	-54.05	296.20	0.07	-53.98
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004840135	0	37	-1.0	-49.14	324.73	3.27	-45.87
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC12CCOCC2	REAL250004840136	0	40	-1.0	-51.05	321.81	2.51	-48.54
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004840137	0	30	-1.0	-52.54	289.57	1.27	-51.27
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004840138	0	25	-1.0	-53.15	256.00	0.34	-52.81
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004840139	0	35	-1.0	-49.41	298.01	3.08	-46.33
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=NN1C	REAL250004840140	0	35	-1.0	-48.21	311.55	2.91	-45.30
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004840141	0	26	-1.0	-45.42	268.58	2.54	-42.88
C#CCCS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004840142	0	32	-1.0	-46.47	295.98	2.63	-43.84
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004840143	0	28	-1.0	-46.03	280.90	-4.15	-50.18
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CCC2)=NN1C	REAL250004840144	0	36	-1.0	-47.87	319.53	3.45	-44.42
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004840145	0	31	-1.0	-48.87	291.62	2.22	-46.65
C#CCCS(=O)(=O)[N-]C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004840146	0	33	-1.0	-48.39	308.90	4.72	-43.67
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1	REAL250004840147	0	32	-1.0	-45.89	298.95	3.93	-41.96
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004840148	0	32	-1.0	-52.23	290.78	2.94	-49.29
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(F)(F)F	REAL250004840149	0	32	-1.0	-46.89	296.33	3.17	-43.72
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OCC)C=N1	REAL250004840150	0	35	-1.0	-53.00	320.50	1.93	-51.07
C#CCCS(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004840151	0	34	-1.0	-52.51	303.81	-0.12	-52.63
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004840152	0	39	-1.0	-50.54	311.28	3.89	-46.65
C#CCCS(=O)(=O)[N-]C(=O)C1=CNC=C1CC	REAL250004840153	0	30	-1.0	-56.94	280.36	1.99	-54.95
C#CCCS(=O)(=O)[N-]C(=O)C1(C#C)CCCC1	REAL250004840154	0	31	-1.0	-49.80	283.78	3.17	-46.63
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=NN(C)C=C1	REAL250004840155	0	35	-1.0	-52.50	315.28	2.16	-50.34
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004840156	0	30	-1.0	-60.35	277.52	2.31	-58.04
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)N=C1CC	REAL250004840157	0	38	-1.0	-54.46	342.27	2.90	-51.56
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004840158	0	29	-1.0	-47.78	286.85	2.04	-45.74
C#CCCS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004840159	0	29	-1.0	-42.93	275.94	1.15	-41.78
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004840160	0	36	-1.0	-50.68	298.22	3.71	-46.97
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004840161	0	28	-1.0	-47.67	275.28	3.17	-44.50
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004840162	0	34	-1.0	-48.93	285.67	1.38	-47.55
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004840163	0	30	-1.0	-47.18	291.00	1.50	-45.68
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(SC=C2)S1	REAL250004840164	0	26	-1.0	-49.50	281.83	3.18	-46.32
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1Cl	REAL250004840165	0	29	-1.0	-51.79	287.18	3.91	-47.88
C#CCCS(=O)(=O)[N-]C(=O)C(CC)CCOC	REAL250004840166	0	35	-1.0	-48.54	303.80	2.00	-46.54
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004840167	0	29	-1.0	-48.49	275.89	0.87	-47.62
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004840168	0	29	-1.0	-44.76	280.58	1.91	-42.85
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=N1	REAL250004840169	0	28	-1.0	-53.62	277.48	1.10	-52.52
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004840170	0	26	-1.0	-52.17	269.80	2.40	-49.77
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CN=C(C)S1	REAL250004840171	0	31	-1.0	-46.46	303.73	2.10	-44.36
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2C1	REAL250004840172	0	36	-1.0	-49.04	317.81	4.91	-44.13
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(CCC)C=C1	REAL250004840173	0	32	-1.0	-57.91	299.90	2.04	-55.87
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)CC	REAL250004840174	0	35	-1.0	-47.94	312.12	3.20	-44.74
C#CCCS(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004840175	0	28	-1.0	-41.96	270.26	2.03	-39.93
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004840176	0	30	-1.0	-52.84	278.27	3.58	-49.26
C#CCCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004840177	0	32	-1.0	-51.62	289.80	2.89	-48.73
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004840178	0	30	-1.0	-42.91	280.59	3.09	-39.82
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004840179	0	33	-1.0	-53.03	299.19	3.36	-49.67
C#CCCS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004840180	0	32	-1.0	-47.22	282.84	-3.71	-50.93
C#CCCS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004840181	0	30	-1.0	-48.09	278.42	-1.13	-49.22
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(CC)C1	REAL250004840182	0	37	-1.0	-46.82	317.29	3.41	-43.41
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=C1F	REAL250004840183	0	29	-1.0	-59.46	288.65	2.95	-56.51
C#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCOCC2	REAL250004840184	0	35	-1.0	-45.22	314.16	1.96	-43.26
C#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004840185	0	31	-1.0	-45.61	293.23	3.32	-42.29
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004840186	0	34	-1.0	-48.31	297.56	1.48	-46.83
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004840187	0	32	-1.0	-56.24	294.62	2.73	-53.51
C#CCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1(C)C	REAL250004840188	0	36	-1.0	-44.23	304.67	-0.16	-44.39
C#CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004840189	0	33	-1.0	-54.17	297.72	3.34	-50.83
C#CCCS(=O)(=O)[N-]C(=O)C1CC(CC)(CC)C1	REAL250004840190	0	38	-1.0	-48.88	315.84	3.90	-44.98
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004840191	0	36	-1.0	-49.55	303.82	3.94	-45.61
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004840192	0	32	-1.0	-55.46	298.88	2.89	-52.57
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004840193	0	29	-1.0	-54.52	275.88	1.38	-53.14
C#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCNC(=O)C2=C1	REAL250004840194	0	31	-1.0	-61.10	296.26	-1.98	-63.08
C#CCCS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004840195	0	31	-1.0	-48.89	294.14	2.12	-46.77
C#CCCS(=O)(=O)[N-]C(=O)C(CC(C)C)NC(C)=O	REAL250004840196	0	38	-1.0	-44.94	323.45	0.76	-44.18
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)OCC)CC=CC1	REAL250004840197	0	36	-1.0	-48.32	324.93	3.73	-44.59
C#CCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=C(C)O1	REAL250004840198	0	34	-1.0	-49.01	315.59	0.29	-48.72
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004840199	0	31	-1.0	-46.57	293.95	0.17	-46.40
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H](C2CC2)O1	REAL250004840200	0	40	-1.0	-53.10	340.38	4.69	-48.41
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004840201	0	30	-1.0	-53.71	289.23	-1.89	-55.60
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004840202	0	29	-1.0	-55.49	284.99	1.43	-54.06
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004840203	0	31	-1.0	-45.36	298.28	2.32	-43.04
C#CCCS(=O)(=O)[N-]C(=O)C12OC3C4COCC3C1C42	REAL250004840204	0	34	-1.0	-54.79	299.25	0.39	-54.40
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004840205	0	31	-1.0	-44.14	280.72	1.84	-42.30
C#CCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)S1	REAL250004840206	0	28	-1.0	-47.69	282.33	1.32	-46.37
C#CCCS(=O)(=O)[N-]C(=O)CC(CC)CCC	REAL250004840207	0	37	-1.0	-47.41	311.60	3.73	-43.68
C#CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004840208	0	28	-1.0	-50.38	282.27	2.29	-48.09
C#CCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(C)C=C12	REAL250004840209	0	32	-1.0	-55.72	302.76	3.67	-52.05
C#CCCS(=O)(=O)[N-]C(=O)C1=COC2=CC(C)=CC=C12	REAL250004840210	0	32	-1.0	-54.34	302.73	3.67	-50.67
C#CCCS(=O)(=O)[N-]C(=O)CN1N=NC(C(C)(C)C)=N1	REAL250004840211	0	36	-1.0	-50.48	329.68	1.00	-49.48
C#CCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004840212	0	27	-1.0	-47.83	271.59	2.77	-45.06
C#CCCS(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004840213	0	29	-1.0	-45.82	285.95	3.45	-42.37
C#CCCS(=O)(=O)[N-]C(=O)CNC(=O)OCC=C	REAL250004840214	0	31	-1.0	-43.20	299.87	-1.03	-44.23
C#CCCS(=O)(=O)[N-]C(=O)C1=C(COC)C=CO1	REAL250004840215	0	30	-1.0	-50.04	287.91	0.48	-49.56
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004840216	0	31	-1.0	-53.77	302.27	0.73	-53.04
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(S1)N(C)N=C2	REAL250004840217	0	29	-1.0	-49.81	294.03	1.80	-48.01
C#CCCS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004840218	0	37	-1.0	-46.09	283.39	5.02	-41.07
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004840219	0	29	-1.0	-49.20	277.78	0.24	-48.96
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004840220	0	28	-1.0	-47.66	267.32	-2.29	-49.95
C#CCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004840221	0	32	-1.0	-49.60	298.33	1.43	-48.17
C#CCCS(=O)(=O)[N-]C(=O)C(OC)C1CC(F)(F)C1	REAL250004840222	0	33	-1.0	-47.18	309.65	2.69	-44.49
C#CCCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004840223	0	34	-1.0	-49.18	303.16	0.87	-48.31
C#CCCS(=O)(=O)[N-]C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004840224	0	41	-1.0	-49.19	329.28	4.13	-45.06
C#CCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C(C)=C1	REAL250004840225	0	35	-1.0	-52.40	320.18	2.35	-50.05
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004840226	0	26	-1.0	-50.07	263.57	0.37	-49.70
C#CCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004840227	0	29	-1.0	-46.22	272.67	2.39	-43.83
C#CCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004840228	0	35	-1.0	-54.01	303.24	2.91	-51.10
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004840229	0	31	-1.0	-49.85	295.49	0.26	-49.59
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004840230	0	24	-1.0	-51.09	261.51	0.56	-50.53
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(CC)N=C1	REAL250004840231	0	35	-1.0	-51.71	317.31	2.51	-49.20
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1F	REAL250004840232	0	30	-1.0	-46.77	301.91	3.77	-43.00
C#CCCS(=O)(=O)[N-]C(=O)CC(CC)C1CC1	REAL250004840233	0	35	-1.0	-46.38	301.09	3.75	-42.63
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004840234	0	34	-1.0	-52.25	306.97	2.84	-49.41
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C(F)=C1	REAL250004840235	0	31	-1.0	-53.89	300.51	3.34	-50.55
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004840236	0	31	-1.0	-49.08	288.37	-1.29	-50.37
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004840237	0	31	-1.0	-42.29	285.69	0.38	-41.91
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004840238	0	30	-1.0	-49.41	286.05	-0.48	-49.89
C#CCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004840239	0	31	-1.0	-49.83	297.39	1.26	-48.57
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1Cl	REAL250004840240	0	29	-1.0	-56.72	293.54	1.79	-54.93
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004840241	0	28	-1.0	-49.16	277.91	2.17	-46.99
C#CCCS(=O)(=O)[N-]C(=O)C(CC)C1CCOCC1	REAL250004840242	0	39	-1.0	-48.87	316.57	2.22	-46.65
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004840243	0	28	-1.0	-45.54	273.63	-1.46	-47.00
C#CCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004840244	0	36	-1.0	-48.20	315.08	0.34	-47.86
C#CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004840245	0	32	-1.0	-47.36	297.29	2.75	-44.61
C#CCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004840246	0	35	-1.0	-46.29	307.49	3.78	-42.51
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004840247	0	34	-1.0	-51.77	298.25	1.69	-50.08
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCC2(CCC2)O1	REAL250004840248	0	40	-1.0	-53.74	335.52	4.11	-49.63
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004840249	0	31	-1.0	-62.20	295.45	0.26	-61.94
C#CCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC12CCC2	REAL250004840250	0	37	-1.0	-50.56	314.45	0.56	-50.00
C#CCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(OC)[C@H]2C1	REAL250004840251	0	37	-1.0	-47.94	316.19	2.32	-45.62
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)OC2=CC=C1	REAL250004840252	0	32	-1.0	-56.48	300.27	3.89	-52.59
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004840253	0	33	-1.0	-50.11	295.31	4.66	-45.45
C#CCCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2(C)C	REAL250004840254	0	42	-1.0	-48.67	330.17	4.63	-44.04
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004840255	0	39	-1.0	-48.45	321.63	4.55	-43.90
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004840256	0	29	-1.0	-52.72	285.89	4.05	-48.67
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004840257	0	29	-1.0	-52.38	290.14	4.14	-48.24
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004840258	0	35	-1.0	-49.71	298.58	3.39	-46.32
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1C	REAL250004840259	0	32	-1.0	-53.48	301.01	2.88	-50.60
C#CCCS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004840260	0	36	-1.0	-51.57	299.17	3.83	-47.74
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(OC)=C1	REAL250004840261	0	32	-1.0	-48.08	302.21	0.10	-47.98
C#CCCS(=O)(=O)[N-]C(=O)CC(C)(C)CCOC	REAL250004840262	0	38	-1.0	-44.77	316.70	1.72	-43.05
C#CCCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004840263	0	31	-1.0	-51.00	280.62	0.26	-50.74
C#CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004840264	0	34	-1.0	-44.26	292.55	2.73	-41.53
C#CCCS(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004840265	0	35	-1.0	-48.85	299.83	3.39	-45.46
C#CCCS(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004840266	0	26	-1.0	-43.89	271.39	2.41	-41.48
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004840267	0	28	-1.0	-44.75	264.79	1.92	-42.83
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004840268	0	31	-1.0	-47.35	286.22	2.21	-45.14
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC(C)=CC(F)=C1	REAL250004840269	0	35	-1.0	-49.75	320.37	4.60	-45.15
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004840270	0	33	-1.0	-53.48	295.96	2.24	-51.24
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004840271	0	32	-1.0	-50.81	293.77	2.85	-47.96
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1C	REAL250004840272	0	34	-1.0	-44.66	311.97	3.02	-41.64
C#CCCS(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004840273	0	36	-1.0	-52.32	307.28	2.27	-50.05
C#CCCS(=O)(=O)[N-]C(=O)CCC1=NN=C(C)N1C	REAL250004840274	0	34	-1.0	-51.85	312.43	2.99	-48.86
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)N=C1C	REAL250004840275	0	33	-1.0	-44.12	302.94	1.93	-42.19
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004840276	0	37	-1.0	-50.22	305.87	2.04	-48.18
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004840277	0	33	-1.0	-49.64	294.31	3.65	-45.99
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004840278	0	30	-1.0	-50.09	287.60	1.23	-48.86
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004840279	0	37	-1.0	-48.24	316.81	3.03	-45.21
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004840280	0	25	-1.0	-44.46	256.39	1.14	-43.32
C#CCCS(=O)(=O)[N-]C(=O)C1=C2COC(C)(C)C2=NN1	REAL250004840281	0	34	-1.0	-45.81	311.82	-0.33	-46.14
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004840282	0	28	-1.0	-50.52	277.78	0.51	-50.01
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCCC2)N=C1	REAL250004840283	0	36	-1.0	-50.34	320.46	3.11	-47.23
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(CCC)=N1	REAL250004840284	0	31	-1.0	-53.68	303.88	1.84	-51.84
C#CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1C	REAL250004840285	0	29	-1.0	-46.39	289.02	2.01	-44.38
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004840286	0	25	-1.0	-39.76	260.94	0.97	-38.79
C#CCCS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004840287	0	29	-1.0	-50.22	283.02	0.91	-49.31
C#CCCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@H]1C(=O)OC	REAL250004840288	0	32	-1.0	-57.85	301.66	2.30	-55.55
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004840289	0	33	-1.0	-50.04	295.18	4.68	-45.36
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC(OC)=C1F	REAL250004840290	0	29	-1.0	-59.61	283.25	0.26	-59.35
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004840291	0	27	-1.0	-64.95	277.85	1.02	-63.93
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004840292	0	31	-1.0	-54.77	289.08	2.62	-52.15
C#CCCS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004840293	0	34	-1.0	-46.73	292.63	1.56	-45.17
C#CCCS(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004840294	0	31	-1.0	-50.59	299.38	0.91	-49.68
C#CCCS(=O)(=O)[N-]C(=O)CCN1C=NC(C)=CC1=O	REAL250004840295	0	34	-1.0	-51.83	317.47	2.76	-49.07
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004840296	0	28	-1.0	-61.02	273.41	1.91	-59.11
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004840297	0	27	-1.0	-47.62	273.36	1.52	-46.10
C#CCCS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004840298	0	35	-1.0	-48.08	302.25	3.72	-44.36
C#CCCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004840299	0	35	-1.0	-46.99	306.84	4.00	-42.99
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004840300	0	35	0.0	-52.55	296.74	2.69	-49.86
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004840300	1	35	0.0	-40.74	290.52	2.87	-37.87
C#CCCS(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004840301	0	32	-1.0	-43.63	294.32	3.43	-40.20
C#CCCS(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004840302	0	34	-1.0	-50.70	318.76	3.57	-47.13
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004840303	0	28	-1.0	-49.72	275.56	0.04	-49.68
C#CCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC=C	REAL250004840304	0	35	-1.0	-45.03	297.96	3.26	-41.77
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004840305	0	39	-1.0	-50.92	332.98	2.76	-48.16
C#CCCS(=O)(=O)[N-]C(=O)CC(CC)C1CCC1	REAL250004840306	0	38	-1.0	-47.47	315.44	4.20	-43.27
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004840307	0	32	-1.0	-49.62	298.27	2.61	-47.01
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004840308	0	32	-1.0	-48.44	298.42	2.65	-45.79
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC(Cl)=C1	REAL250004840309	0	29	-1.0	-47.11	297.47	2.57	-44.54
C#CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CS1	REAL250004840310	0	30	-1.0	-49.86	289.77	3.66	-46.20
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004840311	0	36	-1.0	-49.27	295.31	3.70	-45.57
C#CCCS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004840312	0	31	-1.0	-42.18	281.17	1.79	-40.39
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CCC)N=CO1	REAL250004840313	0	31	-1.0	-49.19	291.33	-0.54	-49.73
C#CCCS(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004840314	0	31	-1.0	-54.55	286.73	2.10	-52.45
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004840315	0	32	-1.0	-47.13	293.16	0.97	-46.16
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CCC)C=C1	REAL250004840316	0	38	-1.0	-47.81	340.01	5.57	-42.24
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C(C)C)C=C1	REAL250004840317	0	35	-1.0	-56.99	316.62	2.90	-54.09
C#CCCS(=O)(=O)[N-]C(=O)CC1(C=C)CCOCC1	REAL250004840318	0	37	-1.0	-44.74	303.73	1.70	-43.04
C#CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=C(F)C=C1	REAL250004840319	0	33	-1.0	-47.76	306.94	4.61	-43.15
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CF)C=C1	REAL250004840320	0	31	-1.0	-54.08	302.04	3.41	-50.67
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004840321	0	29	-1.0	-58.15	277.02	0.97	-57.18
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)(C)CC1	REAL250004840322	0	41	-1.0	-49.90	325.11	4.13	-45.77
C#CCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004840323	0	31	-1.0	-46.92	281.56	0.81	-46.11
C#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1C(F)(F)F	REAL250004840324	0	27	-1.0	-41.64	281.86	2.23	-39.41
C#CCCS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004840325	0	34	-1.0	-51.93	287.82	1.50	-50.43
C#CCCS(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004840326	0	35	-1.0	-53.33	296.87	0.87	-52.46
C#CCCS(=O)(=O)[N-]C(=O)C1(CC(C)=O)CCCC1	REAL250004840327	0	37	-1.0	-60.27	317.08	3.68	-56.59
C#CCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004840328	0	37	-1.0	-45.53	317.92	3.11	-42.42
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004840329	0	36	-1.0	-57.74	311.85	3.61	-54.13
C#CCCS(=O)(=O)[N-]C(=O)CC1CCN2C=NC=C2C1	REAL250004840330	0	36	-1.0	-52.15	314.23	4.25	-47.90
C#CCCS(=O)(=O)[N-]C(=O)CCCCCN1C=NN=N1	REAL250004840331	0	36	-1.0	-57.81	331.04	2.88	-54.93
C#CCCS(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004840332	0	30	-1.0	-47.26	293.43	1.42	-45.84
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004840333	0	35	-1.0	-50.43	305.36	3.40	-47.03
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C(C)=CC=CN2N=C1	REAL250004840334	0	32	-1.0	-56.06	293.31	3.02	-53.04
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004840335	0	28	-1.0	-58.04	273.32	1.42	-56.62
C#CCCS(=O)(=O)[N-]C(=O)C1=NC2=C(C)C=NN2C=C1	REAL250004840336	0	31	-1.0	-50.45	298.37	2.24	-48.21
C#CCCS(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004840337	0	28	-1.0	-58.30	283.22	2.92	-55.38
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004840338	0	28	-1.0	-51.89	283.31	1.78	-50.11
C#CCCS(=O)(=O)[N-]C(=O)C1(CC#C)CCCC1	REAL250004840339	0	34	-1.0	-50.64	301.02	4.39	-46.25
C#CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004840340	0	30	-1.0	-45.37	282.35	0.73	-44.64
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CS2	REAL250004840341	0	32	-1.0	-53.72	299.62	2.53	-51.19
C#CCCS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004840342	0	29	-1.0	-44.75	279.30	3.44	-41.31
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1C#N	REAL250004840343	0	30	-1.0	-57.69	306.95	3.33	-54.36
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004840344	0	32	-1.0	-53.12	300.57	2.89	-50.23
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1[N+](=O)[O-]	REAL250004840345	0	31	-1.0	-62.11	299.12	4.51	-57.60
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC=C1CC	REAL250004840346	0	29	-1.0	-50.36	281.76	3.00	-47.36
C#CCCS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004840347	0	35	-1.0	-48.67	304.10	3.62	-45.05
C#CCCS(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004840348	0	28	-1.0	-43.65	273.75	-1.18	-44.83
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004840349	0	28	-1.0	-60.79	275.19	0.98	-59.81
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C(C)C1	REAL250004840350	0	41	-1.0	-47.59	323.07	4.35	-43.24
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004840351	0	30	-1.0	-51.70	284.99	1.15	-50.55
C#CCCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004840352	0	27	-1.0	-46.12	265.25	1.36	-44.76
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004840353	0	30	-1.0	-50.41	285.56	3.86	-46.55
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004840354	0	32	-1.0	-47.34	294.62	2.65	-44.69
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004840355	0	26	-1.0	-44.32	268.51	3.07	-41.25
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N(C)N=N2	REAL250004840356	0	35	-1.0	-46.88	308.85	1.08	-45.80
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1F	REAL250004840357	0	35	-1.0	-57.42	316.60	4.70	-52.72
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=CC=C1F	REAL250004840358	0	35	-1.0	-55.45	317.96	4.73	-50.72
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004840359	0	29	-1.0	-42.51	285.43	1.88	-40.63
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004840360	0	34	-1.0	-50.78	314.10	0.43	-50.35
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004840361	0	31	-1.0	-51.21	292.52	4.43	-46.78
C#CCCS(=O)(=O)[N-]C(=O)C1(COC)CC=CCC1	REAL250004840362	0	37	-1.0	-51.76	318.67	2.27	-49.49
C#CCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004840363	0	31	-1.0	-50.76	281.52	0.85	-49.91
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004840364	0	34	-1.0	-49.77	298.50	2.42	-47.35
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004840365	0	28	-1.0	-63.48	271.40	1.60	-61.88
C#CCCS(=O)(=O)[N-]C(=O)C(CCC=C)CC(C)C	REAL250004840366	0	41	-1.0	-48.05	340.89	4.78	-43.27
C#CCCS(=O)(=O)[N-]C(=O)C(CC=C)CC(C)C	REAL250004840367	0	38	-1.0	-48.54	320.04	3.86	-44.68
C#CCCS(=O)(=O)[N-]C(=O)C(OCC(C)C)C(C)C	REAL250004840368	0	41	-1.0	-50.37	346.88	4.56	-45.81
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004840369	0	28	-1.0	-54.67	273.36	3.93	-50.74
C#CCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004840370	0	34	-1.0	-46.46	297.57	1.83	-44.63
C#CCCS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004840371	0	32	-1.0	-47.28	282.67	1.23	-46.05
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004840372	0	32	-1.0	-45.76	296.72	3.02	-42.74
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#C)=C1	REAL250004840373	0	28	-1.0	-53.32	280.50	3.96	-49.36
C#CCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL250004840374	0	32	-1.0	-45.91	298.95	3.93	-41.98
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004840375	0	36	-1.0	-50.76	319.29	5.15	-45.61
C#CCCS(=O)(=O)[N-]C(=O)CC(CC)CC(F)(F)F	REAL250004840376	0	34	-1.0	-46.82	300.89	3.16	-43.66
C#CCCS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004840377	0	34	-1.0	-47.34	287.53	1.36	-45.98
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004840378	0	31	-1.0	-51.61	275.97	0.89	-50.72
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004840379	0	34	-1.0	-47.84	297.30	1.40	-46.44
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004840380	0	30	-1.0	-48.15	281.06	3.11	-45.04
C#CCCS(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004840381	0	30	-1.0	-61.95	287.42	1.35	-60.60
C#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004840382	0	30	-1.0	-44.59	281.49	2.52	-42.07
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(OC)=N1	REAL250004840384	0	35	-1.0	-49.17	323.42	0.91	-48.26
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1COCC2	REAL250004840385	0	34	-1.0	-59.42	308.66	0.37	-59.05
C#CCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004840386	0	35	-1.0	-49.19	313.96	4.54	-44.65
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)C=C1C	REAL250004840387	0	32	-1.0	-45.77	296.59	0.13	-45.64
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004840388	0	33	-1.0	-47.63	287.45	3.52	-44.11
C#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004840389	0	32	-1.0	-45.64	291.94	3.08	-42.56
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)N1C	REAL250004840390	0	30	-1.0	-51.32	294.07	3.83	-47.49
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2CCC2)N=C1	REAL250004840391	0	36	-1.0	-51.23	321.25	3.13	-48.10
C#CCCS(=O)(=O)[N-]C(=O)C=CCOCCOC	REAL250004840392	0	34	-1.0	-52.94	318.03	0.25	-52.69
C#CCCS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004840393	0	33	-1.0	-47.93	290.47	3.43	-44.50
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C	REAL250004840394	0	37	-1.0	-46.86	298.90	3.23	-43.63
C#CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004840395	0	29	-1.0	-47.67	285.02	3.04	-44.63
C#CCCS(=O)(=O)[N-]C(=O)C(CC)N1C=NC=N1	REAL250004840396	0	31	-1.0	-42.77	287.53	3.15	-39.62
C#CCCS(=O)(=O)[N-]C(=O)CN1N=C(C)C(C)=C1C	REAL250004840397	0	35	-1.0	-53.13	317.22	2.40	-50.73
C#CCCS(=O)(=O)[N-]C(=O)C1(CC#C)CCOC1	REAL250004840398	0	32	-1.0	-46.77	290.65	1.75	-45.02
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=N1	REAL250004840399	0	27	-1.0	-59.01	283.81	0.17	-58.84
C#CCCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004840400	0	31	-1.0	-50.99	285.78	1.24	-49.75
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004840401	0	29	-1.0	-49.85	280.39	2.55	-47.30
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004840402	0	32	-1.0	-47.14	287.57	3.63	-43.51
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCC(C)(C)O1	REAL250004840403	0	39	-1.0	-52.00	324.47	3.37	-48.63
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1CC	REAL250004840404	0	33	-1.0	-48.28	297.96	1.31	-46.97
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004840405	0	32	-1.0	-50.00	291.08	2.81	-47.19
C#CCCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CN=C1	REAL250004840406	0	32	-1.0	-52.21	302.86	1.60	-50.61
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NC(C)=C1	REAL250004840407	0	37	-1.0	-46.72	335.13	3.61	-43.11
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004840408	0	32	-1.0	-48.29	301.66	0.94	-47.35
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1C	REAL250004840409	0	36	-1.0	-52.08	318.95	2.90	-49.18
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1CC	REAL250004840410	0	32	-1.0	-51.22	301.45	3.72	-47.50
C#CCCS(=O)(=O)[N-]C(=O)C1CC(OC(F)(F)F)C1	REAL250004840411	0	30	-1.0	-44.00	294.52	1.21	-42.79
C#CCCS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004840412	0	32	-1.0	-49.64	285.76	2.13	-47.51
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=N1	REAL250004840413	0	31	-1.0	-52.94	291.01	0.32	-52.62
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C(C)=C1	REAL250004840414	0	32	-1.0	-46.23	299.05	2.21	-44.02
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004840415	0	35	-1.0	-51.37	306.58	3.73	-47.64
C#CCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004840416	0	27	-1.0	-49.31	266.50	-0.22	-49.53
C#CCCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004840417	0	32	-1.0	-47.05	297.35	3.33	-43.72
C#CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=C(C)S1	REAL250004840418	0	26	-1.0	-50.21	279.97	2.97	-47.24
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C2CC2)C1	REAL250004840419	0	37	-1.0	-44.82	322.23	2.36	-42.46
C#CCCS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004840420	0	28	-1.0	-48.65	270.00	-0.33	-48.98
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC=C1C#N	REAL250004840421	0	26	-1.0	-46.51	282.82	1.63	-44.88
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004840422	0	31	-1.0	-71.51	289.82	1.55	-69.96
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C(Cl)=C1	REAL250004840423	0	32	-1.0	-48.40	309.82	4.60	-43.80
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004840424	0	36	-1.0	-51.40	327.73	5.77	-45.63
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004840425	0	24	-1.0	-50.81	251.15	0.13	-50.68
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004840426	0	35	-1.0	-49.83	311.21	3.44	-46.39
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004840427	0	33	-1.0	-47.08	297.45	3.52	-43.56
C#CCCS(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004840428	0	36	-1.0	-46.10	296.45	1.44	-44.66
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004840429	0	28	-1.0	-47.45	270.60	4.06	-43.39
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=NN1C	REAL250004840430	0	29	-1.0	-52.56	282.46	1.83	-50.73
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C1CCC1	REAL250004840431	0	36	-1.0	-49.14	321.60	3.74	-45.40
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004840432	0	30	-1.0	-50.07	281.98	1.81	-48.26
C#CCCS(=O)(=O)[N-]C(=O)CC1OCCCC1(C)C	REAL250004840433	0	39	-1.0	-51.22	319.32	3.03	-48.19
C#CCCS(=O)(=O)[N-]C(=O)CCC1COC(C)(C)O1	REAL250004840434	0	37	-1.0	-47.11	327.41	1.53	-45.58
C#CCCS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004840435	0	27	-1.0	-49.60	267.93	-0.60	-50.20
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)CO2	REAL250004840436	0	37	-1.0	-51.78	310.41	2.12	-49.66
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004840437	0	29	-1.0	-53.43	280.43	3.12	-50.31
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)NC1=O	REAL250004840438	0	32	-1.0	-65.23	295.32	1.16	-64.07
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C(C)=C1	REAL250004840439	0	32	-1.0	-58.94	298.24	1.78	-57.16
C#CCCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004840440	0	33	-1.0	-48.03	287.50	3.66	-44.37
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN1CCC	REAL250004840441	0	33	-1.0	-52.87	299.76	4.35	-48.52
C#CCCS(=O)(=O)[N-]C(=O)CC1=CN(C(C)(C)C)N=C1	REAL250004840442	0	38	-1.0	-50.92	338.41	3.16	-47.76
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CCC)N(CC)N=N1	REAL250004840443	0	37	-1.0	-54.05	333.96	1.81	-52.24
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004840444	0	28	-1.0	-48.29	275.08	1.26	-47.03
C#CCCS(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004840445	0	32	-1.0	-46.04	300.53	0.34	-45.70
C#CCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004840446	0	36	-1.0	-48.07	312.30	4.28	-43.79
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004840447	0	35	-1.0	-45.93	301.29	3.56	-42.37
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004840448	0	33	-1.0	-46.80	297.09	1.92	-44.88
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004840449	0	28	-1.0	-49.75	280.88	2.79	-46.96
C#CCCS(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004840450	0	30	-1.0	-51.54	289.34	0.92	-50.62
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004840451	0	31	-1.0	-47.53	275.66	0.78	-46.75
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1(F)F	REAL250004840452	0	33	-1.0	-48.34	298.07	3.93	-44.41
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004840453	0	38	-1.0	-49.34	313.22	3.89	-45.45
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004840454	0	29	-1.0	-48.14	280.59	2.13	-46.01
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C(=O)NCCN2N=C1	REAL250004840455	0	31	-1.0	-64.46	291.62	-0.73	-65.19
C#CCCS(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004840456	0	35	-1.0	-45.42	303.29	3.00	-42.42
C#CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004840457	0	32	-1.0	-51.36	292.59	2.65	-48.71
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2SC(C)=CN12	REAL250004840458	0	29	-1.0	-52.08	291.74	3.21	-48.87
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL250004840459	0	37	-1.0	-54.91	325.89	3.21	-51.70
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004840460	0	33	-1.0	-45.37	288.21	0.98	-44.39
C#CCCS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004840461	0	32	-1.0	-43.93	283.02	-1.00	-44.93
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC(=O)C2)CC1	REAL250004840462	0	38	-1.0	-50.61	325.13	3.68	-46.93
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004840463	0	28	-1.0	-54.86	270.58	1.54	-53.32
C#CCCS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004840464	0	33	-1.0	-51.99	292.25	1.91	-50.08
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004840465	0	37	-1.0	-49.14	324.73	3.27	-45.87
C#CCCS(=O)(=O)[N-]C(=O)CC1CC(OC)C1(C)C	REAL250004840466	0	39	-1.0	-47.20	332.81	2.50	-44.70
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004840467	0	29	-1.0	-58.65	276.43	0.91	-57.74
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004840468	0	33	-1.0	-49.86	304.32	3.74	-46.12
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004840469	0	33	-1.0	-53.14	294.23	3.56	-49.58
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC(=C)C2)C1	REAL250004840470	0	34	-1.0	-47.95	304.76	4.04	-43.91
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C(C)(C)C	REAL250004840471	0	44	-1.0	-44.29	328.66	4.57	-39.72
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CCCC2)=NN1	REAL250004840472	0	36	-1.0	-46.11	318.93	2.16	-43.95
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004840473	0	30	-1.0	-52.14	274.45	2.84	-49.30
C#CCCS(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004840474	0	31	-1.0	-54.21	298.95	1.45	-52.76
C#CCCS(=O)(=O)[N-]C(=O)CN1N=CC(Cl)=C1C	REAL250004840475	0	29	-1.0	-47.99	293.94	1.75	-46.24
C#CCCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004840476	0	31	-1.0	-68.29	296.02	1.40	-66.89
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004840477	0	33	-1.0	-50.20	301.98	0.29	-49.91
C#CCCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004840478	0	36	-1.0	-48.51	299.17	3.87	-44.64
C#CCCS(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004840479	0	34	-1.0	-49.64	307.60	4.89	-44.75
C#CCCS(=O)(=O)[N-]C(=O)CCCOCCC	REAL250004840480	0	35	-1.0	-48.29	314.14	1.97	-46.32
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004840481	0	27	-1.0	-46.75	270.01	2.14	-44.61
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004840482	0	31	-1.0	-51.28	289.01	3.07	-48.21
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC2=C1OCC2	REAL250004840483	0	34	-1.0	-60.48	309.59	4.13	-56.35
C#CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004840484	0	28	-1.0	-52.38	282.93	2.34	-50.04
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004840485	0	40	-1.0	-47.15	320.78	3.82	-43.33
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC(OC)C2)C1	REAL250004840486	0	37	-1.0	-47.91	324.63	2.48	-45.43
C#CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004840487	0	31	-1.0	-54.25	287.97	1.35	-52.90
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004840488	0	36	-1.0	-46.67	303.55	1.68	-44.99
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004840489	0	36	-1.0	-61.40	307.87	0.19	-61.21
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC1C(F)(F)F	REAL250004840490	0	29	-1.0	-44.21	278.39	2.69	-41.52
C#CCCS(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004840491	0	39	-1.0	-48.13	309.62	4.43	-43.70
C#CCCS(=O)(=O)[N-]C(=O)C12COC(C)(C1)CCC2	REAL250004840492	0	37	-1.0	-48.13	308.31	1.95	-46.18
C#CCCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004840493	0	30	-1.0	-49.06	282.38	3.06	-46.00
C#CCCS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004840494	0	32	-1.0	-67.86	301.12	4.25	-63.61
C#CCCS(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004840495	0	33	-1.0	-48.85	293.57	3.50	-45.35
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004840496	0	30	-1.0	-53.90	283.35	2.78	-51.12
C#CCCS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004840497	0	33	-1.0	-47.93	282.85	1.94	-45.99
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=N1	REAL250004840498	0	32	-1.0	-53.93	301.26	0.33	-53.60
C#CCCS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004840499	0	30	-1.0	-57.45	277.17	2.45	-55.00
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004840500	0	28	-1.0	-50.09	273.21	1.50	-48.59
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CN2C	REAL250004840501	0	36	-1.0	-60.53	316.18	4.34	-56.19
C#CCCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004840502	0	33	-1.0	-47.83	295.88	3.82	-44.01
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004840503	0	32	-1.0	-49.25	298.55	1.46	-47.79
C#CCCS(=O)(=O)[N-]C(=O)C(C)CC(C)CC	REAL250004840504	0	37	-1.0	-47.82	311.17	3.59	-44.23
C#CCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C(C)C	REAL250004840505	0	38	-1.0	-48.14	330.99	2.15	-45.99
C#CCCS(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004840506	0	26	-1.0	-44.47	282.65	2.91	-41.56
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004840507	0	33	-1.0	-47.76	290.81	3.22	-44.54
C#CCCS(=O)(=O)[N-]C(=O)CC(C)CC(F)(F)F	REAL250004840508	0	31	-1.0	-46.61	288.30	2.69	-43.92
C#CCCS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004840509	0	36	-1.0	-49.89	314.03	4.18	-45.71
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004840510	0	36	-1.0	-50.46	303.24	3.88	-46.58
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2C	REAL250004840511	0	34	-1.0	-60.30	308.99	4.10	-56.20
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004840512	0	33	-1.0	-48.73	302.18	1.03	-47.70
C#CCCS(=O)(=O)[N-]C(=O)C1CC2=NN=C(C)N2C1	REAL250004840513	0	32	-1.0	-53.16	294.39	2.80	-50.36
C#CCCS(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004840514	0	34	-1.0	-49.20	298.30	1.52	-47.68
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004840515	0	29	-1.0	-55.29	277.63	3.36	-51.93
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004840516	0	39	-1.0	-50.20	313.04	4.29	-45.91
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004840517	0	28	-1.0	-55.03	286.03	2.26	-52.77
C#CCCS(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004840518	0	39	-1.0	-47.09	321.30	4.57	-42.52
C#CCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004840519	0	34	-1.0	-47.31	298.92	-0.18	-47.49
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004840520	0	29	-1.0	-43.93	288.42	1.84	-42.09
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C#N)C=C1	REAL250004840521	0	33	-1.0	-45.50	313.34	4.25	-41.25
C#CCCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004840522	0	30	-1.0	-44.17	272.56	0.41	-43.76
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C)(CC)O1	REAL250004840523	0	36	-1.0	-52.81	310.23	2.93	-49.88
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004840524	0	28	-1.0	-45.85	284.86	2.96	-42.89
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004840525	0	34	-1.0	-52.35	298.38	2.60	-49.75
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004840526	0	35	-1.0	-45.79	304.99	3.66	-42.13
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004840527	0	33	-1.0	-50.03	297.82	3.60	-46.43
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004840528	0	28	-1.0	-45.40	274.66	1.34	-44.06
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004840529	0	35	-1.0	-47.80	304.76	3.77	-44.03
C#CCCS(=O)(=O)[N-]C(=O)CSC1=CN(C)N=C1	REAL250004840530	0	30	-1.0	-49.13	299.34	1.65	-47.48
C#CCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004840531	0	37	-1.0	-51.84	319.05	3.01	-48.83
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004840532	0	32	-1.0	-50.87	302.72	4.35	-46.52
C#CCCS(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004840533	0	30	-1.0	-46.68	288.05	3.36	-43.32
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)N=C2C=C1	REAL250004840534	0	32	-1.0	-46.53	301.51	3.93	-42.60
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=NC(C)=N1	REAL250004840535	0	31	-1.0	-56.49	295.23	1.67	-54.82
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)CC1	REAL250004840536	0	41	-1.0	-48.02	318.35	4.20	-43.82
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(C)C)CC1	REAL250004840537	0	41	-1.0	-49.23	327.15	4.44	-44.79
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004840538	0	28	-1.0	-51.32	273.90	-0.95	-52.27
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004840539	0	29	-1.0	-47.13	279.60	2.70	-44.43
C#CCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004840540	0	33	-1.0	-44.67	292.97	-0.60	-45.27
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(C(N)=O)=C1	REAL250004840541	0	30	-1.0	-55.01	294.15	-0.37	-55.38
C#CCCS(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004840542	0	35	-1.0	-48.65	301.87	3.42	-45.23
C#CCCS(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004840543	0	36	-1.0	-47.77	311.39	1.90	-45.87
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004840544	0	32	-1.0	-57.39	292.32	0.13	-57.26
C#CCCS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004840545	0	34	-1.0	-47.25	292.07	2.48	-44.77
C#CCCS(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004840546	0	31	-1.0	-44.26	293.44	0.70	-43.56
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004840547	0	34	-1.0	-53.39	299.84	2.80	-50.59
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004840548	0	38	-1.0	-47.91	308.78	3.98	-43.93
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004840549	0	30	-1.0	-54.23	280.77	4.12	-50.11
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1Cl	REAL250004840550	0	32	-1.0	-47.92	306.22	4.29	-43.63
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004840551	0	26	-1.0	-46.57	253.15	2.07	-44.50
C#CCCS(=O)(=O)[N-]C(=O)C(C)N1C=CC(C2CC2)=N1	REAL250004840552	0	36	-1.0	-45.91	324.98	3.18	-42.73
C#CCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004840553	0	28	-1.0	-57.51	275.64	3.77	-53.74
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)OC)C1	REAL250004840554	0	35	-1.0	-49.39	312.44	2.85	-46.54
C#CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004840555	0	26	-1.0	-44.56	271.21	0.15	-44.41
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=C1F	REAL250004840556	0	30	-1.0	-61.42	292.27	-0.38	-61.80
C#CCCS(=O)(=O)[N-]C(=O)C1(C2=NC=CC=C2F)CC1	REAL250004840557	0	32	-1.0	-55.57	308.45	2.84	-52.73
C#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004840558	0	26	-1.0	-40.41	264.45	0.91	-39.50
C#CCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004840559	0	34	-1.0	-47.98	294.14	1.50	-46.48
C#CCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004840560	0	32	-1.0	-48.62	291.63	2.44	-46.18
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004840561	0	29	-1.0	-49.75	291.01	1.65	-48.10
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCCCNC1=O	REAL250004840562	0	36	-1.0	-42.13	296.13	0.20	-41.93
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004840563	0	31	-1.0	-50.42	282.19	2.08	-48.34
C#CCCS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004840564	0	36	-1.0	-49.73	310.62	4.31	-45.42
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C#C)=C1	REAL250004840565	0	32	-1.0	-52.49	311.80	4.34	-48.15
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004840566	0	39	-1.0	-49.28	321.64	4.56	-44.72
C#CCCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004840567	0	33	-1.0	-49.24	285.84	3.22	-46.02
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CCCCCCC21	REAL250004840568	0	42	-1.0	-51.61	327.75	4.89	-46.72
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004840569	0	31	-1.0	-52.44	286.72	2.03	-50.41
C#CCCS(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004840570	0	33	-1.0	-45.62	298.08	3.34	-42.28
C#CCCS(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004840571	0	34	-1.0	-58.59	312.84	2.59	-56.00
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004840572	0	33	-1.0	-49.60	286.37	3.68	-45.92
C#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004840573	0	32	-1.0	-48.35	291.96	3.40	-44.95
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(OC)(CC1)C2	REAL250004840574	0	37	-1.0	-50.14	315.42	1.98	-48.16
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004840575	0	31	-1.0	-52.28	297.36	0.25	-52.03
C#CCCS(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004840576	0	36	-1.0	-49.00	318.81	2.17	-46.83
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C2C=CC=CN21	REAL250004840577	0	32	-1.0	-55.38	295.54	3.94	-51.44
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(CC(C)C)=N1	REAL250004840578	0	36	-1.0	-49.78	326.64	2.62	-47.16
C#CCCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)O1)C2	REAL250004840579	0	38	-1.0	-54.17	310.22	2.57	-51.60
C#CCCS(=O)(=O)[N-]C(=O)C1=NOC(CC)=C1C	REAL250004840580	0	31	-1.0	-52.62	290.74	2.13	-50.49
C#CCCS(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004840581	0	33	-1.0	-47.02	297.57	3.55	-43.47
C#CCCS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004840582	0	33	-1.0	-57.89	298.77	1.72	-56.17
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004840582	1	33	-1.0	-47.66	299.00	1.70	-45.96
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)OC(C)C1	REAL250004840583	0	39	-1.0	-48.79	325.02	2.39	-46.40
C#CCCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004840584	0	28	-1.0	-47.19	273.85	0.48	-46.71
C#CCCS(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004840585	0	32	-1.0	-64.43	301.99	1.53	-62.90
C#CCCS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004840586	0	33	-1.0	-44.17	292.73	-0.89	-45.06
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=C1	REAL250004840587	0	29	-1.0	-50.16	282.82	3.12	-47.04
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004840588	0	35	0.0	-55.07	300.86	2.83	-52.24
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCCC)N=N1	REAL250004840589	0	34	-1.0	-51.46	317.17	1.37	-50.09
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C(=O)OC)C1(C)C	REAL250004840590	0	35	-1.0	-53.32	312.92	3.10	-50.22
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(CCC)=C1	REAL250004840591	0	35	-1.0	-57.94	319.26	2.41	-55.53
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=NN1C	REAL250004840592	0	35	-1.0	-47.38	317.05	3.04	-44.34
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004840593	0	41	0.0	-51.31	324.49	3.71	-47.60
C#CCCS(=O)(=O)[N-]C(=O)C1=NOC(CC(C)C)=C1	REAL250004840594	0	34	-1.0	-51.49	313.49	2.85	-48.64
C#CCCS(=O)(=O)[N-]C(=O)C1=NOC(C2CC2)=C1C	REAL250004840595	0	32	-1.0	-52.42	301.33	2.93	-49.49
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2C(=C[NH+]=C2C)C=C1	REAL250004840596	0	33	0.0	-53.48	305.10	4.43	-49.05
C#CCCS(=O)(=O)[N-]C(=O)C1=CN2C(=CN=C2C)C=C1	REAL250004840596	1	32	-1.0	-47.37	301.68	3.99	-43.38
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004840597	0	33	-1.0	-48.71	302.18	1.03	-47.68
C#CCCS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004840598	0	33	-1.0	-45.57	290.58	1.21	-44.36
C#CCCS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004840599	0	31	-1.0	-48.19	279.87	2.14	-46.05
C#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004840600	0	31	-1.0	-44.13	288.70	3.06	-41.07
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCO[C@H]1C(=C)C	REAL250004840601	0	37	-1.0	-46.03	318.54	2.40	-43.63
C#CCCS(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004840602	0	33	-1.0	-42.86	292.19	-0.53	-43.39
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004840603	0	31	-1.0	-48.56	283.05	-0.70	-49.26
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1C	REAL250004840604	0	33	-1.0	-58.73	297.86	0.18	-58.55
C#CCCS(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004840605	0	36	-1.0	-46.02	306.50	1.77	-44.25
C#CCCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004840606	0	23	-1.0	-46.91	253.04	1.29	-45.62
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004840607	0	28	-1.0	-50.82	283.01	2.59	-48.23
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004840608	0	26	-1.0	-44.40	267.72	2.45	-41.95
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004840609	0	32	-1.0	-45.63	290.96	3.23	-42.40
C#CCCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004840610	0	31	-1.0	-68.29	296.02	1.40	-66.89
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004840611	0	32	-1.0	-54.73	298.54	2.97	-51.76
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1C	REAL250004840612	0	31	-1.0	-43.30	291.72	-1.94	-45.24
C#CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004840613	0	34	-1.0	-46.46	308.39	2.86	-43.60
C#CCCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004840614	0	31	-1.0	-50.44	273.18	3.31	-47.13
C#CCCS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004840615	0	33	-1.0	-46.43	300.55	3.65	-42.78
C#CCCS(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004840616	0	32	-1.0	-58.75	290.08	3.48	-55.27
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004840617	0	30	-1.0	-58.98	281.60	2.77	-56.21
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1F	REAL250004840618	0	32	-1.0	-55.20	300.68	4.27	-50.93
C#CCCS(=O)(=O)[N-]C(=O)C1=C(OCC)SC=C1	REAL250004840619	0	30	-1.0	-57.74	296.17	2.93	-54.81
C#CCCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004840620	0	35	0.0	-63.88	318.09	3.03	-60.85
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004840621	0	38	0.0	-40.38	308.16	3.51	-36.87
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004840621	1	38	0.0	-49.80	314.39	3.35	-46.45
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004840622	0	33	-1.0	-50.06	303.53	4.72	-45.34
C#CCCS(=O)(=O)[N-]C(=O)C(=CC1=CC=CC=C1)CC	REAL250004840623	0	36	-1.0	-51.09	318.36	5.11	-45.98
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CCC)C1	REAL250004840624	0	41	0.0	-40.27	329.67	4.25	-36.02
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CCC)C1	REAL250004840624	1	41	0.0	-49.77	335.88	4.10	-45.67
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@H+]2C1	REAL250004840625	0	42	0.0	-47.15	340.03	4.42	-42.73
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2CC(C)C[N@@H+]2C1	REAL250004840625	1	42	0.0	-38.89	334.44	4.58	-34.31
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004840626	0	32	-1.0	-47.37	295.40	4.38	-42.99
COC1=CC(C)=C(S(=O)(=O)[N-]C(C)=O)C=C1C(C)C	REAL250004840627	0	37	-1.0	-49.65	307.75	2.30	-47.35
CCC(=O)[N-]S(=O)(=O)C1=CC(C(C)C)=C(OC)C=C1C	REAL250004840628	0	40	-1.0	-49.65	328.47	2.94	-46.71
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1C	REAL250004840629	0	35	-1.0	-51.08	300.45	2.46	-48.62
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=C1C	REAL250004840630	0	40	-1.0	-49.57	327.74	3.22	-46.35
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1C	REAL250004840631	0	38	-1.0	-51.08	316.66	2.96	-48.12
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C=C1C	REAL250004840632	0	38	-1.0	-51.64	319.43	2.99	-48.65
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1C	REAL250004840633	0	38	-1.0	-51.58	321.82	3.13	-48.45
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(OC)C=C1C	REAL250004840634	0	40	-1.0	-50.20	328.60	2.98	-47.22
COC1=CC(C)=C(S(=O)(=O)[N-]C(C)=O)C=C1C	REAL250004840635	0	31	-1.0	-49.18	269.23	1.03	-48.15
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1C	REAL250004840636	0	40	-1.0	-50.74	329.95	3.05	-47.69
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1C	REAL250004840637	0	37	-1.0	-49.64	310.48	2.34	-47.30
CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(OC)C=C1C	REAL250004840638	0	40	-1.0	-49.52	332.93	3.22	-46.30
CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(OC)C=C1C	REAL250004840639	0	37	-1.0	-49.65	311.02	2.61	-47.04
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1C	REAL250004840640	0	38	-1.0	-49.97	320.86	3.22	-46.75
C=CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(OC)C=C1C	REAL250004840641	0	38	-1.0	-49.14	324.24	3.00	-46.14
CCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(OC)C=C1C	REAL250004840642	0	38	-1.0	-51.71	324.61	3.06	-48.65
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(OC)C=C1C	REAL250004840643	0	38	-1.0	-53.21	319.95	3.22	-49.99
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1C	REAL250004840644	0	38	-1.0	-51.99	319.73	3.31	-48.68
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004840645	0	38	-1.0	-51.91	321.43	3.30	-48.61
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1C	REAL250004840646	0	38	-1.0	-51.54	321.83	3.13	-48.41
CCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(OC)C=C1C	REAL250004840647	0	34	-1.0	-49.38	289.52	1.85	-47.53
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004840648	0	38	-1.0	-51.91	321.43	3.30	-48.61
COC1=CC(Cl)=C(S(=O)(=O)[N-]C(C)=O)C=C1Cl	REAL250004840649	0	25	-1.0	-45.44	263.22	0.48	-44.96
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1OC	REAL250004840650	0	36	-1.0	-51.21	309.59	1.63	-49.58
COC1=CC(C)=C(S(=O)(=O)[N-]C(C)=O)C=C1OC	REAL250004840651	0	32	-1.0	-49.12	278.78	0.02	-49.10
CCC(=O)[N-]S(=O)(=O)C1=CC(OC)=C(OC)C=C1C	REAL250004840652	0	35	-1.0	-49.32	299.07	0.84	-48.48
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004840653	0	34	-1.0	-55.79	313.58	3.54	-52.25
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C(C)=O)=C1	REAL250004840654	0	30	-1.0	-53.68	282.75	1.95	-51.73
COC(=O)C1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004840655	0	36	-1.0	-54.30	323.61	3.41	-50.89
CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C(=O)OC)=C1	REAL250004840656	0	36	-1.0	-54.12	324.56	3.51	-50.61
CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C(=O)OC)=C1	REAL250004840657	0	33	-1.0	-53.70	303.06	2.75	-50.95
COC1=CC(C)=C(S(=O)(=O)[N-]C(C)=O)C=C1Cl	REAL250004840658	0	28	-1.0	-47.34	265.18	0.85	-46.49
CCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=C(OC)C=C1C	REAL250004840659	0	31	-1.0	-47.41	285.47	1.66	-45.75
COC1=CC(Cl)=C(S(=O)(=O)[N-]C(C)=O)C=C1OC	REAL250004840660	0	29	-1.0	-47.63	276.40	-0.17	-47.80
CC(=O)[N-]S(=O)(=O)C1=CC=C(C(F)(F)F)C=C1C#N	REAL250004840661	0	25	-1.0	-46.27	261.39	1.34	-44.93
COC(=O)C1=C(F)C=CC(S(=O)(=O)[N-]C(C)=O)=C1F	REAL250004840662	0	27	-1.0	-48.03	272.37	0.82	-47.21
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1CCOCC1	REAL250004840663	0	31	-1.0	-58.95	279.19	-0.83	-59.78
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1CC2CCC1C2	REAL250004840664	0	34	-1.0	-61.19	291.79	1.88	-59.31
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1=CC=C(F)C=C1	REAL250004840665	0	27	-1.0	-56.52	269.05	1.58	-54.94
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1=CC=CN=C1	REAL250004840666	0	26	-1.0	-59.57	257.60	-0.27	-59.84
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1=CC=CO1	REAL250004840667	0	24	-1.0	-62.25	245.06	-0.60	-62.85
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840668	0	28	-1.0	-61.80	277.58	0.79	-61.01
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1=CC=CC=C1F	REAL250004840669	0	27	-1.0	-66.91	267.19	1.59	-65.32
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1=CC=CC=C1	REAL250004840670	0	27	-1.0	-63.27	263.60	1.44	-61.83
CC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840671	0	29	-1.0	-57.78	264.19	0.41	-57.37
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1CCCCC1	REAL250004840672	0	33	-1.0	-59.26	287.19	1.66	-57.60
CCCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840673	0	32	-1.0	-57.74	290.46	1.37	-56.37
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1=CSC=C1	REAL250004840674	0	24	-1.0	-61.84	254.77	0.29	-61.55
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)C=CO1	REAL250004840675	0	27	-1.0	-61.55	263.38	0.20	-61.35
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840676	0	31	-1.0	-59.77	280.38	1.65	-58.12
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1=COC=C1	REAL250004840677	0	24	-1.0	-62.36	246.34	-0.68	-63.04
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1CCC1	REAL250004840678	0	27	-1.0	-59.19	251.71	0.40	-58.79
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1CCCC1	REAL250004840679	0	30	-1.0	-59.09	268.08	0.99	-58.10
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840680	0	30	-1.0	-62.14	278.68	2.18	-59.96
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1=CC=CC(F)=C1	REAL250004840681	0	27	-1.0	-60.66	270.02	1.50	-59.16
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1=CC=CS1	REAL250004840682	0	24	-1.0	-61.04	254.79	0.36	-60.68
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840683	0	32	-1.0	-56.41	279.16	0.93	-55.48
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)C=NN1C	REAL250004840684	0	30	-1.0	-61.84	282.59	-0.33	-62.17
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)=N1	REAL250004840685	0	29	-1.0	-66.92	280.09	0.21	-66.71
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)=C1	REAL250004840686	0	30	-1.0	-63.69	284.04	2.17	-61.52
CCOCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840687	0	27	-1.0	-60.12	260.54	-0.61	-60.73
CC(C)=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840688	0	27	-1.0	-60.48	255.13	0.34	-60.14
CC(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840689	0	32	-1.0	-57.99	286.53	1.10	-56.89
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)C=N1	REAL250004840690	0	27	-1.0	-61.18	268.01	-0.89	-62.07
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1CC=CCC1	REAL250004840691	0	31	-1.0	-58.62	279.02	1.55	-57.07
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)=C(C)O1	REAL250004840692	0	30	-1.0	-62.07	285.30	1.03	-61.04
N#CCSCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840693	0	25	-1.0	-60.29	269.84	0.11	-60.18
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840694	0	28	-1.0	-62.76	266.70	1.35	-61.41
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840695	0	28	-1.0	-53.52	275.46	-3.86	-57.38
CSC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840696	0	27	-1.0	-59.98	267.48	0.04	-59.94
CCSCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840697	0	30	-1.0	-55.69	292.16	1.16	-54.53
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)O1	REAL250004840698	0	30	-1.0	-63.09	288.45	1.01	-62.08
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)=C1	REAL250004840699	0	30	-1.0	-55.80	287.16	-0.89	-56.69
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1COCCO1	REAL250004840700	0	29	-1.0	-59.24	271.09	-1.57	-60.81
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840701	0	29	-1.0	-55.90	280.08	0.72	-55.18
COCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840702	0	30	-1.0	-59.29	281.14	-1.12	-60.41
CCOC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840703	0	30	-1.0	-60.99	280.76	0.08	-60.91
CCOCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840704	0	33	-1.0	-59.26	302.99	-0.16	-59.42
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840705	0	33	-1.0	-56.12	301.76	-0.18	-56.30
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840706	0	28	-1.0	-67.46	268.00	-0.03	-67.49
O=C(COCC1CC1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840707	0	31	-1.0	-60.75	292.21	0.97	-59.78
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)C=C1	REAL250004840708	0	30	-1.0	-63.02	284.05	2.19	-60.83
O=C(CC1CCCC1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840709	0	33	-1.0	-58.93	289.16	1.68	-57.25
CC1CC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840710	0	27	-1.0	-59.93	256.90	0.57	-59.36
CCC(CC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840711	0	32	-1.0	-57.57	280.78	1.57	-56.00
CCCCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840712	0	35	-1.0	-57.62	311.96	2.15	-55.47
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840713	0	30	-1.0	-64.77	286.47	-2.63	-67.40
O=C(CC1CCCO1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840714	0	31	-1.0	-63.73	281.11	0.17	-63.56
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840715	0	31	-1.0	-57.62	291.09	-0.21	-57.83
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840716	0	28	-1.0	-53.32	269.02	0.16	-53.16
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840717	0	30	-1.0	-56.25	285.21	-2.45	-58.70
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)O1	REAL250004840718	0	27	-1.0	-63.15	266.98	0.22	-62.93
C=CCSCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840719	0	28	-1.0	-58.62	283.30	0.92	-57.70
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)OC=C1	REAL250004840720	0	27	-1.0	-63.03	262.94	0.08	-62.95
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)N1C	REAL250004840721	0	31	-1.0	-63.46	285.99	1.82	-61.64
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840722	0	30	-1.0	-57.86	288.13	0.94	-56.92
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840723	0	29	-1.0	-56.77	283.73	0.25	-56.52
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840724	0	30	-1.0	-57.46	288.37	-0.00	-57.46
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840725	0	30	-1.0	-66.29	283.82	-0.88	-67.17
CC(C)SCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840726	0	30	-1.0	-59.32	288.77	0.99	-58.33
CSCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840727	0	24	-1.0	-58.49	249.03	-0.53	-59.02
CCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840728	0	29	-1.0	-58.73	264.64	0.34	-58.39
CSCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840729	0	27	-1.0	-55.33	270.70	0.28	-55.05
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840730	0	29	-1.0	-58.79	266.40	0.24	-58.55
CCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840731	0	29	-1.0	-57.71	268.96	0.59	-57.12
O=C(CC1CC1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840732	0	27	-1.0	-58.05	255.95	0.65	-57.40
CCCSCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840733	0	30	-1.0	-58.65	291.99	1.16	-57.49
CC(=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F)C1CC1	REAL250004840734	0	31	-1.0	-60.07	282.61	1.86	-58.21
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840735	0	31	-1.0	-61.76	280.44	1.73	-60.03
COC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840736	0	27	-1.0	-60.64	258.91	-0.88	-61.52
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)=C1	REAL250004840737	0	30	-1.0	-57.41	284.48	0.16	-57.25
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840738	0	33	-1.0	-61.15	301.85	0.92	-60.23
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840739	0	33	-1.0	-60.02	298.48	1.89	-58.13
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840740	0	26	-1.0	-73.23	267.49	-3.92	-77.15
COC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840741	0	27	-1.0	-60.64	258.91	-0.88	-61.52
CC(CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F)C1CC1	REAL250004840742	0	33	-1.0	-57.35	292.88	1.93	-55.42
CC(C)OCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840743	0	30	-1.0	-60.63	280.81	0.12	-60.51
C=CCCOCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840744	0	31	-1.0	-59.79	294.85	0.75	-59.04
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1CNC(=O)C1	REAL250004840745	0	28	-1.0	-55.12	266.51	-3.37	-58.49
CCCOCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840746	0	30	-1.0	-60.10	282.04	0.19	-59.91
COCCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840747	0	33	-1.0	-57.15	302.63	-0.34	-57.49
CCC(OC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840748	0	30	-1.0	-60.78	275.58	-0.19	-60.97
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840749	0	27	-1.0	-56.38	261.58	-0.34	-56.72
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)C=N1	REAL250004840750	0	30	-1.0	-60.86	287.84	-0.11	-60.97
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840751	0	32	-1.0	-59.63	280.62	0.72	-58.91
COC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840752	0	30	-1.0	-59.79	278.78	-0.34	-60.13
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840753	0	35	-1.0	-57.54	303.92	1.83	-55.71
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1CCCOC1	REAL250004840754	0	31	-1.0	-56.65	278.20	-0.74	-57.39
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1=CSC=N1	REAL250004840755	0	23	-1.0	-64.99	248.34	-1.69	-66.68
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840756	0	30	-1.0	-61.32	276.98	1.22	-60.10
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)N=CO1	REAL250004840757	0	26	-1.0	-63.69	259.46	-3.23	-66.92
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)CCCC1	REAL250004840758	0	33	-1.0	-60.55	288.35	1.43	-59.12
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1=COC=N1	REAL250004840759	0	23	-1.0	-63.42	239.89	-4.08	-67.50
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840760	0	34	-1.0	-59.00	300.91	2.32	-56.68
COCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840761	0	30	-1.0	-55.96	279.35	-1.20	-57.16
C=CCOCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840762	0	28	-1.0	-60.17	273.44	-0.04	-60.21
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840763	0	30	-1.0	-61.97	285.19	-0.21	-62.18
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)C=N1	REAL250004840764	0	30	-1.0	-61.36	289.52	-0.02	-61.38
CCCCOCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840765	0	33	-1.0	-59.96	303.54	0.97	-58.99
CSCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840766	0	30	-1.0	-55.94	289.11	0.84	-55.10
C=CCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840767	0	27	-1.0	-57.34	260.28	0.37	-56.97
O=C(CCC1CC1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840768	0	30	-1.0	-57.49	278.13	1.44	-56.05
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840769	0	32	-1.0	-57.93	280.53	0.90	-57.03
CC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F)C(C)(C)C	REAL250004840770	0	35	-1.0	-57.11	292.44	1.27	-55.84
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840771	0	30	-1.0	-61.73	272.41	-0.43	-62.16
CCCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840772	0	32	-1.0	-58.79	286.13	1.10	-57.69
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)N=NN1C	REAL250004840773	0	29	-1.0	-64.39	278.56	-1.79	-66.18
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840774	0	35	-1.0	-58.31	302.69	1.49	-56.82
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1CC=CC1	REAL250004840775	0	28	-1.0	-58.08	260.50	0.90	-57.18
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)N=CO1	REAL250004840776	0	29	-1.0	-64.35	279.37	-2.48	-66.83
O=C(CC1CCOC1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840777	0	31	-1.0	-57.80	279.21	-0.84	-58.64
CC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F)C1=CC=CO1	REAL250004840778	0	30	-1.0	-61.02	285.85	1.29	-59.73
O=C(CC1CCC1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840779	0	30	-1.0	-58.40	272.92	1.18	-57.22
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840780	0	35	-1.0	-56.63	293.38	1.41	-55.22
CCC=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840781	0	27	-1.0	-60.24	260.64	0.40	-59.84
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840782	0	29	-1.0	-59.11	273.87	0.41	-58.70
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)CC1	REAL250004840783	0	30	-1.0	-61.48	278.82	1.01	-60.47
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)O1	REAL250004840784	0	30	-1.0	-64.00	284.88	0.91	-63.09
O=C(CCC1CCC1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840785	0	33	-1.0	-58.14	295.69	1.89	-56.25
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1=COCC1	REAL250004840786	0	26	-1.0	-60.23	252.75	-1.02	-61.25
CC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F)C1CC1	REAL250004840787	0	30	-1.0	-58.75	274.86	1.21	-57.54
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840788	0	30	-1.0	-58.80	288.11	0.78	-58.02
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840789	0	29	-1.0	-65.69	274.53	0.28	-65.41
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)CCC1	REAL250004840790	0	33	-1.0	-61.54	289.71	1.34	-60.20
CCOCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840791	0	30	-1.0	-55.74	281.49	-0.92	-56.66
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)CCC1	REAL250004840792	0	30	-1.0	-60.40	271.33	0.84	-59.56
C=CCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840793	0	30	-1.0	-57.76	281.77	1.15	-56.61
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1CC12CCCC2	REAL250004840794	0	34	-1.0	-60.84	298.03	2.42	-58.42
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1CC(F)(F)C1	REAL250004840795	0	27	-1.0	-53.13	264.96	0.57	-52.56
CCCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)CC1	REAL250004840796	0	33	-1.0	-62.00	300.37	1.77	-60.23
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1=CCCC1	REAL250004840797	0	28	-1.0	-62.04	263.05	1.00	-61.04
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)=C1	REAL250004840798	0	28	-1.0	-67.91	272.77	0.94	-66.97
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840799	0	28	-1.0	-61.75	264.18	1.11	-60.64
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)CCCO1	REAL250004840800	0	31	-1.0	-61.96	279.71	-0.73	-62.69
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)COC1	REAL250004840801	0	31	-1.0	-60.45	280.22	-0.97	-61.42
COCC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840802	0	33	-1.0	-58.63	297.13	-0.48	-59.11
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840803	0	29	-1.0	-58.45	279.85	0.31	-58.14
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840804	0	29	-1.0	-58.82	273.91	0.37	-58.45
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840805	0	33	-1.0	-59.58	289.20	1.75	-57.83
CC=C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840806	0	27	-1.0	-61.59	256.40	0.40	-61.19
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1CC12CCC2	REAL250004840807	0	31	-1.0	-60.73	282.84	1.83	-58.90
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840808	0	35	-1.0	-58.46	300.45	1.67	-56.79
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1=CN=CC(F)=C1	REAL250004840809	0	26	-1.0	-54.47	264.03	-0.22	-54.69
CCC(=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F)CC	REAL250004840810	0	33	-1.0	-59.90	295.73	1.84	-58.06
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)=C1	REAL250004840811	0	29	-1.0	-59.72	279.06	0.37	-59.35
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)C1	REAL250004840812	0	34	-1.0	-61.32	301.28	2.35	-58.97
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)CC1	REAL250004840813	0	33	-1.0	-61.31	290.21	1.50	-59.81
O=C([N-]S(=O)(=O)C1=NC=CC=C1F)C1CCSC1	REAL250004840814	0	28	-1.0	-54.24	268.81	0.65	-53.59
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840815	0	29	-1.0	-61.21	281.37	0.24	-60.97
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840815	1	29	-1.0	-63.21	281.99	-0.16	-63.37
CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)C1	REAL250004840816	0	30	-1.0	-59.06	271.48	1.00	-58.06
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)CC1	REAL250004840817	0	27	-1.0	-60.06	256.19	0.50	-59.56
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)=C1	REAL250004840818	0	30	-1.0	-64.16	286.59	0.83	-63.33
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840819	0	34	-1.0	-57.75	307.00	2.68	-55.07
CSC=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840820	0	25	-1.0	-59.07	261.62	-0.05	-59.12
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CCC(SC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840828	0	30	-1.0	-60.22	285.84	0.98	-59.24
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CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)CCC1	REAL250004840830	0	31	-1.0	-62.33	281.29	1.71	-60.62
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840831	0	33	-1.0	-61.01	301.58	0.93	-60.08
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CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840846	0	35	-1.0	-60.63	296.55	1.20	-59.43
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CC#CCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840848	0	31	-1.0	-60.12	296.57	2.06	-58.06
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)CCOC1	REAL250004840849	0	31	-1.0	-60.74	278.14	-1.04	-61.78
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COC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2F)CCC1	REAL250004840851	0	31	-1.0	-59.41	281.36	-0.88	-60.29
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250004840852	0	27	-1.0	-55.40	264.62	-3.27	-58.67
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CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004841153	0	39	-1.0	-51.22	324.92	4.22	-47.00
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004841154	0	41	-1.0	-49.44	325.95	4.07	-45.37
CCOCC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841155	0	36	-1.0	-53.12	307.33	2.53	-50.59
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004841156	0	36	-1.0	-53.29	302.25	3.50	-49.79
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004841157	0	41	-1.0	-50.96	333.32	4.24	-46.72
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004841158	0	36	-1.0	-53.04	304.65	3.64	-49.40
CCC(CC)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841159	0	41	-1.0	-50.16	327.28	4.75	-45.41
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CSC	REAL250004841160	0	33	-1.0	-51.58	295.82	2.61	-48.97
CCC(C)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841161	0	38	-1.0	-51.39	311.43	3.48	-47.91
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004841162	0	38	-1.0	-51.56	313.19	3.39	-48.17
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C	REAL250004841163	0	35	-1.0	-50.77	293.30	2.84	-47.93
CCCCC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841164	0	38	-1.0	-50.80	315.75	3.73	-47.07
CCCC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841165	0	35	-1.0	-50.55	294.26	2.95	-47.60
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004841166	0	36	-1.0	-50.59	311.73	3.95	-46.64
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004841167	0	36	-1.0	-53.08	305.46	2.31	-50.77
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004841168	0	36	-1.0	-53.08	305.46	2.31	-50.77
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004841169	0	32	-1.0	-55.49	295.67	-0.79	-56.28
C=CCOCC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841170	0	37	-1.0	-53.34	320.24	3.10	-50.24
C=CCCC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841171	0	36	-1.0	-50.37	307.07	3.51	-46.86
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004841172	0	39	-1.0	-49.87	334.95	4.66	-45.21
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004841173	0	41	-1.0	-50.84	327.33	4.04	-46.80
CCCC(C)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841174	0	41	-1.0	-51.68	332.93	4.24	-47.44
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004841175	0	37	-1.0	-50.68	317.38	4.11	-46.57
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004841176	0	39	-1.0	-50.71	329.75	4.41	-46.30
CCC=CC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841177	0	36	-1.0	-53.30	307.43	3.56	-49.74
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004841178	0	35	-1.0	-53.27	300.52	2.05	-51.22
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004841179	0	39	-1.0	-50.15	332.27	4.46	-45.69
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004841180	0	39	-1.0	-52.22	327.73	4.19	-48.03
C=CCCCC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841181	0	39	-1.0	-50.71	328.57	4.29	-46.42
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004841182	0	37	-1.0	-55.04	310.80	4.08	-50.96
CC=C(C)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841183	0	36	-1.0	-54.18	303.19	3.55	-50.63
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004841184	0	39	-1.0	-51.57	329.56	4.27	-47.30
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004841185	0	36	-1.0	-51.75	312.03	3.79	-47.96
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004841186	0	39	-1.0	-51.43	328.96	4.33	-47.10
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004841187	0	39	-1.0	-52.57	319.88	4.18	-48.39
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004841188	0	37	-1.0	-52.62	318.86	1.44	-51.18
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004841189	0	36	-1.0	-48.89	311.13	-0.12	-49.01
C#CCCCC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841190	0	37	-1.0	-52.10	321.54	4.25	-47.85
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004841191	0	39	-1.0	-50.04	332.67	4.44	-45.60
CCC(C)CC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841192	0	41	-1.0	-50.68	329.21	4.22	-46.46
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004841193	0	36	-1.0	-52.27	312.65	3.87	-48.40
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004841194	0	36	-1.0	-51.97	313.74	3.79	-48.18
CCC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841195	0	32	-1.0	-50.25	272.76	2.18	-48.07
CC=C(CC)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841196	0	39	-1.0	-52.23	322.80	4.40	-47.83
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841197	0	39	-1.0	-53.25	326.06	4.40	-48.85
CCC(C)=CC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841198	0	39	-1.0	-53.16	323.77	4.26	-48.90
C=CC(C)(C)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841199	0	39	-1.0	-51.24	321.95	3.78	-47.46
CCC1CC1C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841200	0	39	-1.0	-51.49	329.67	4.55	-46.94
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004841201	0	36	-1.0	-53.94	315.11	3.46	-50.48
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004841202	0	39	-1.0	-50.52	334.16	4.54	-45.98
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004841203	0	37	-1.0	-52.47	324.80	4.58	-47.89
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004841204	0	33	-1.0	-49.89	299.03	3.16	-46.73
CCCC=CC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841205	0	39	-1.0	-53.06	328.93	4.34	-48.72
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004841206	0	35	-1.0	-46.03	299.10	2.96	-43.07
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C=CCOC	REAL250004841207	0	37	-1.0	-53.94	319.70	1.84	-52.10
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004841208	0	37	-1.0	-54.05	317.70	3.31	-50.74
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004841209	0	34	-1.0	-47.16	304.28	3.39	-43.77
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004841210	0	34	-1.0	-58.22	309.33	3.41	-54.81
C=C(C)CCC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841211	0	39	-1.0	-50.56	328.71	4.18	-46.38
CCC(F)C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841212	0	35	-1.0	-49.38	300.73	2.98	-46.40
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004841213	0	36	-1.0	-51.90	310.44	-0.99	-52.89
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004841214	0	33	-1.0	-55.24	298.56	3.17	-52.07
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004841215	0	37	-1.0	-53.62	318.32	4.37	-49.25
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004841216	0	36	-1.0	-52.27	312.65	3.87	-48.40
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004841217	0	36	-1.0	-52.84	313.73	2.50	-50.34
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004841218	0	39	-1.0	-52.92	333.22	4.43	-48.49
C#CCOCC(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841219	0	35	-1.0	-55.05	313.12	3.06	-51.99
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(CC)C1=CC=CC=C1	REAL250004841220	0	35	-1.0	-54.00	306.14	4.13	-49.87
CCN(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004841221	0	34	-1.0	-48.16	306.70	-1.22	-49.38
CCCCCCOCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841222	0	40	-1.0	-52.45	337.18	4.13	-48.32
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)S2)CC1	REAL250004841223	0	29	-1.0	-51.42	283.18	-1.02	-52.44
CCC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841224	0	40	-1.0	-50.07	340.91	6.00	-44.07
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)O2)CC1	REAL250004841225	0	25	-1.0	-48.94	253.72	1.69	-47.25
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004841226	0	32	-1.0	-56.22	290.25	2.11	-54.11
CC1(S(=O)(=O)[N-]C(=O)CCC2=CSC=C2)CC1	REAL250004841227	0	31	-1.0	-48.99	288.00	3.49	-45.50
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(F)=C2)CC1	REAL250004841228	0	28	-1.0	-47.86	266.94	3.30	-44.56
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1F	REAL250004841229	0	32	-1.0	-53.31	289.87	2.57	-50.74
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841230	0	31	-1.0	-55.12	286.91	3.51	-51.61
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004841231	0	32	-1.0	-54.34	291.11	3.28	-51.06
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(NC(N)=O)C=C2)CC1	REAL250004841232	0	34	-1.0	-61.94	303.45	-0.74	-62.68
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004841233	0	29	-1.0	-52.81	275.09	3.56	-49.25
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(F)=C2)CC1	REAL250004841234	0	31	-1.0	-49.76	283.03	3.82	-45.94
CC1(S(=O)(=O)[N-]C(=O)CC2CCCCC2)CC1	REAL250004841235	0	37	-1.0	-50.67	296.47	4.00	-46.67
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2Cl)CC1	REAL250004841236	0	31	-1.0	-51.53	290.53	4.17	-47.36
CCC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841237	0	38	-1.0	-54.02	328.43	4.99	-49.03
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841238	0	35	-1.0	-53.55	306.95	4.22	-49.33
CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC(F)=C2)CC1	REAL250004841239	0	28	-1.0	-46.88	267.07	3.31	-43.57
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841240	0	35	-1.0	-55.26	304.95	3.11	-52.15
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1[N+](=O)[O-]	REAL250004841241	0	33	-1.0	-55.37	298.39	4.36	-51.01
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841242	0	38	-1.0	-50.12	327.53	3.86	-46.26
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C2=CC=CC=C21	REAL250004841243	0	35	-1.0	-64.38	308.38	4.77	-59.61
CC1(S(=O)(=O)[N-]C(=O)CN2CCSC2=O)CC1	REAL250004841244	0	30	-1.0	-57.42	280.49	1.11	-56.31
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C(C)S1	REAL250004841245	0	31	-1.0	-53.59	284.21	3.55	-50.04
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841246	0	38	-1.0	-53.18	329.43	5.72	-47.46
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841247	0	34	-1.0	-51.34	298.03	4.43	-46.91
CC1=CC=CC(OC(C)C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841248	0	38	-1.0	-54.93	324.81	4.78	-50.15
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1F	REAL250004841249	0	31	-1.0	-51.63	280.94	3.89	-47.74
COC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=C1C	REAL250004841250	0	35	-1.0	-55.00	303.77	3.21	-51.79
CC1(S(=O)(=O)[N-]C(=O)C2=CC(Cl)=CC=C2F)CC1	REAL250004841251	0	28	-1.0	-54.28	275.52	3.75	-50.53
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841252	0	40	-1.0	-54.53	340.12	6.18	-48.35
CC1(S(=O)(=O)[N-]C(=O)CCN2CCSC2=O)CC1	REAL250004841253	0	33	-1.0	-55.87	301.52	1.49	-54.38
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004841254	0	31	-1.0	-49.27	281.34	-0.10	-49.37
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841255	0	34	-1.0	-51.81	298.88	3.36	-48.45
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)CC1	REAL250004841256	0	35	-1.0	-52.84	282.44	3.62	-49.22
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2Cl)CC1	REAL250004841257	0	28	-1.0	-54.69	266.77	3.65	-51.04
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)CC1	REAL250004841258	0	28	-1.0	-49.13	260.64	3.25	-45.88
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)C=C2)CC1	REAL250004841259	0	28	-1.0	-49.29	270.97	3.70	-45.59
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)CC1	REAL250004841260	0	28	-1.0	-49.69	266.84	2.87	-46.82
CC1(S(=O)(=O)[N-]C(=O)C2=NC3=CC=CC=C3C=C2)CC1	REAL250004841261	0	33	-1.0	-59.59	296.35	3.43	-56.16
CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841262	0	40	-1.0	-54.54	330.35	5.50	-49.04
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C([N+](=O)[O-])C=C2)CC1	REAL250004841263	0	30	-1.0	-45.42	282.42	3.85	-41.57
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)SC=C1	REAL250004841264	0	28	-1.0	-52.81	262.34	2.74	-50.07
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004841265	0	28	-1.0	-54.00	267.26	2.89	-51.11
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=C2)CC1	REAL250004841266	0	28	-1.0	-52.51	270.98	3.69	-48.82
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)CC1	REAL250004841267	0	29	-1.0	-53.74	269.19	2.46	-51.28
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841268	0	32	-1.0	-53.90	283.65	2.49	-51.41
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)CC1	REAL250004841269	0	28	-1.0	-59.53	258.80	3.24	-56.29
CC(=O)NC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841270	0	35	-1.0	-61.74	310.24	2.09	-59.65
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2)CC1	REAL250004841271	0	34	-1.0	-50.30	298.01	4.56	-45.74
CC1(S(=O)(=O)[N-]C(=O)CC2=CNC3=CC=CC=C23)CC1	REAL250004841272	0	35	-1.0	-56.00	308.53	3.81	-52.19
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841273	0	37	-1.0	-54.58	314.39	5.10	-49.48
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=C(F)C=C2)CC1	REAL250004841274	0	34	-1.0	-47.54	304.43	4.63	-42.91
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(F)=C1	REAL250004841275	0	32	-1.0	-57.50	288.20	2.54	-54.96
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CC=C3S2)CC1	REAL250004841276	0	31	-1.0	-55.38	292.43	4.52	-50.86
CC1=CC2=NC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CN2C=C1	REAL250004841277	0	34	-1.0	-62.82	304.40	4.16	-58.66
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841278	0	35	-1.0	-57.17	309.31	2.90	-54.27
CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C3S2)CC1	REAL250004841279	0	33	-1.0	-52.84	299.72	4.59	-48.25
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(N2)SC=C3)CC1	REAL250004841280	0	29	-1.0	-51.66	277.84	1.99	-49.67
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841281	0	29	-1.0	-52.31	272.16	3.40	-48.91
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1(C)C	REAL250004841282	0	41	-1.0	-53.27	337.19	5.20	-48.07
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841283	0	38	-1.0	-51.66	327.53	3.86	-47.80
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841284	0	37	-1.0	-50.49	319.43	5.22	-45.27
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841285	0	32	-1.0	-57.70	283.73	2.48	-55.22
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841286	0	35	-1.0	-50.90	306.13	3.05	-47.85
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3OCOC3=C2)CC1	REAL250004841287	0	31	-1.0	-53.07	280.27	1.86	-51.21
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004841288	0	29	-1.0	-48.62	275.05	3.57	-45.05
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841289	0	31	-1.0	-53.93	270.28	3.79	-50.14
COC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC(OC)=C1	REAL250004841290	0	36	-1.0	-57.15	313.18	1.79	-55.36
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841291	0	34	-1.0	-54.40	291.67	4.45	-49.95
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC(C)=C1	REAL250004841292	0	34	-1.0	-56.62	297.06	4.50	-52.12
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(Cl)C=C2)CC1	REAL250004841293	0	31	-1.0	-47.69	293.35	4.27	-43.42
CC1(S(=O)(=O)[N-]C(=O)CCC2CCCC2)CC1	REAL250004841294	0	37	-1.0	-50.28	302.31	4.15	-46.13
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841295	0	35	-1.0	-52.97	305.51	3.43	-49.54
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)CC1	REAL250004841296	0	28	-1.0	-53.36	260.66	3.25	-50.11
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=C2)CC1	REAL250004841297	0	31	-1.0	-47.93	283.03	3.82	-44.11
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=C1[N+](=O)[O-]	REAL250004841298	0	33	-1.0	-45.68	298.39	4.36	-41.32
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2F)CC1	REAL250004841299	0	28	-1.0	-52.42	265.20	3.31	-49.11
COC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841300	0	38	-1.0	-54.51	326.34	3.92	-50.59
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1C	REAL250004841301	0	37	-1.0	-52.38	315.04	4.96	-47.42
CC1=CC=CC(C)=C1OCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841302	0	38	-1.0	-55.21	327.30	5.01	-50.20
CC1(S(=O)(=O)[N-]C(=O)C2=CSC3=CC=CC=C23)CC1	REAL250004841303	0	31	-1.0	-57.55	288.46	4.42	-53.13
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2C#N)CC1	REAL250004841304	0	33	-1.0	-60.48	305.38	4.50	-55.98
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)=C1	REAL250004841305	0	40	-1.0	-50.33	334.80	5.70	-44.63
CC1=NN(C)C(C)=C1CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841306	0	40	-1.0	-52.33	339.91	3.33	-49.00
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841307	0	37	-1.0	-54.95	317.49	2.50	-52.45
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=NN1C	REAL250004841308	0	31	-1.0	-53.85	274.18	1.31	-52.54
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841309	0	37	-1.0	-50.18	320.70	2.78	-47.40
CC(NC(=O)C(C)(C)C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841310	0	40	-1.0	-47.98	334.57	1.34	-46.64
CC(C)(C)C(=O)NCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841311	0	40	-1.0	-56.20	336.15	1.14	-55.06
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841312	0	34	-1.0	-48.30	300.26	1.57	-46.73
CSC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841313	0	35	-1.0	-54.34	310.42	4.80	-49.54
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004841314	0	30	-1.0	-58.30	271.70	1.88	-56.42
CC1(S(=O)(=O)[N-]C(=O)C2=C3N=CC=CN3N=C2)CC1	REAL250004841315	0	30	-1.0	-67.68	277.95	2.02	-65.66
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1OC	REAL250004841316	0	36	-1.0	-54.83	312.86	2.40	-52.43
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841317	0	34	-1.0	-54.89	297.13	4.62	-50.27
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC(Cl)=C2)CC1	REAL250004841318	0	32	-1.0	-51.51	303.28	4.79	-46.72
COC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841319	0	36	-1.0	-54.50	316.03	3.57	-50.93
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)=C1	REAL250004841320	0	34	-1.0	-54.12	291.66	4.46	-49.66
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2F)CC1	REAL250004841321	0	31	-1.0	-54.19	282.05	3.79	-50.40
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841322	0	35	-1.0	-54.10	305.62	4.26	-49.84
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841323	0	31	-1.0	-56.10	275.65	3.84	-52.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1C	REAL250004841324	0	34	-1.0	-56.73	292.62	4.38	-52.35
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CC=C1[N+](=O)[O-]	REAL250004841325	0	33	-1.0	-51.01	292.50	4.29	-46.72
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2[N+](=O)[O-])CC1	REAL250004841326	0	33	-1.0	-59.95	299.95	4.23	-55.72
CC1(S(=O)(=O)[N-]C(=O)CSC2=CC=NC=C2)CC1	REAL250004841327	0	31	-1.0	-48.92	290.26	2.45	-46.47
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841328	0	35	-1.0	-54.70	303.41	4.11	-50.59
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841329	0	35	-1.0	-53.12	306.13	3.05	-50.07
CC1(S(=O)(=O)[N-]C(=O)CCC2CCCCC2)CC1	REAL250004841330	0	40	-1.0	-49.93	318.80	4.73	-45.20
CC1(S(=O)(=O)[N-]C(=O)C2=CSC3=C2CCCC3)CC1	REAL250004841331	0	35	-1.0	-56.15	305.04	4.64	-51.51
CC1(S(=O)(=O)[N-]C(=O)CCCC2=CC=CS2)CC1	REAL250004841332	0	34	-1.0	-50.70	309.75	4.43	-46.27
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004841333	0	34	-1.0	-54.79	307.07	4.24	-50.55
CC1=CC=C(SCC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841334	0	35	-1.0	-50.89	316.55	4.90	-45.99
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CC=C3OC2)CC1	REAL250004841335	0	34	-1.0	-54.00	300.02	3.67	-50.33
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841336	0	34	-1.0	-55.17	306.07	4.18	-50.99
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004841337	0	30	-1.0	-52.06	279.34	1.53	-50.53
CC1(S(=O)(=O)[N-]C(=O)CCN2C(=O)CCC2=O)CC1	REAL250004841338	0	34	-1.0	-60.49	303.36	1.21	-59.28
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004841339	0	30	-1.0	-51.17	290.97	2.76	-48.41
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)C=C2F)CC1	REAL250004841340	0	28	-1.0	-52.69	275.52	3.76	-48.93
CC1(S(=O)(=O)[N-]C(=O)C2CCCN(C(N)=O)C2)CC1	REAL250004841341	0	37	-1.0	-56.90	306.51	-0.45	-57.35
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C(C)O1	REAL250004841342	0	31	-1.0	-53.92	276.89	2.67	-51.25
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C([N+](=O)[O-])C=C2)CC1	REAL250004841343	0	33	-1.0	-46.74	304.84	4.42	-42.32
COC1=CC=C(OCC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841344	0	36	-1.0	-53.10	315.04	2.83	-50.27
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841345	0	35	-1.0	-53.95	304.09	4.80	-49.15
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841346	0	35	-1.0	-54.05	306.95	4.22	-49.83
CC1=CC(OCC(=O)[N-]S(=O)(=O)C2(C)CC2)=CC(C)=C1	REAL250004841347	0	38	-1.0	-54.33	328.36	4.88	-49.45
COC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841348	0	36	-1.0	-59.39	314.79	3.30	-56.09
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1C	REAL250004841349	0	38	-1.0	-54.37	323.94	4.76	-49.61
CC1=CC=C(OCCC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841350	0	38	-1.0	-49.24	327.90	4.06	-45.18
CCC1=CC=C(OCC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841351	0	38	-1.0	-53.33	328.43	4.99	-48.34
CC1(S(=O)(=O)[N-]C(=O)COC2=CC=CC=C2C#N)CC1	REAL250004841352	0	33	-1.0	-61.24	305.76	3.95	-57.29
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841353	0	35	-1.0	-55.01	320.36	5.07	-49.94
CC1(S(=O)(=O)[N-]C(=O)COC2=CC=C(F)C=C2)CC1	REAL250004841354	0	32	-1.0	-50.23	291.95	3.61	-46.62
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)S2)CC1	REAL250004841355	0	25	-1.0	-48.14	262.44	2.73	-45.41
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841356	0	35	-1.0	-53.47	307.96	4.94	-48.53
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C(C)N1C(C)C	REAL250004841357	0	41	-1.0	-60.66	330.49	4.78	-55.88
CC(=O)N1CCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004841358	0	38	-1.0	-53.80	313.14	2.10	-51.70
CC1=CC=CC2=NC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CN21	REAL250004841359	0	34	-1.0	-63.59	302.91	3.97	-59.62
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841360	0	34	-1.0	-51.41	293.39	4.25	-47.16
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(NC(N)=O)=C2)CC1	REAL250004841361	0	34	-1.0	-70.87	303.55	-0.76	-71.63
CC1(S(=O)(=O)[N-]C(=O)CN2C=CC=CC2=O)CC1	REAL250004841362	0	31	-1.0	-60.26	280.79	2.39	-57.87
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCCC3=C2)CC1	REAL250004841363	0	35	-1.0	-56.78	299.78	5.09	-51.69
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841364	0	36	-1.0	-48.22	315.15	3.32	-44.90
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841365	0	35	-1.0	-54.89	309.30	2.91	-51.98
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)C=C2)CC1	REAL250004841366	0	32	-1.0	-53.94	288.73	-0.04	-53.98
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C3CCCC3=C2)CC1	REAL250004841367	0	38	-1.0	-52.63	322.14	5.66	-46.97
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2F)CC1	REAL250004841368	0	34	-1.0	-53.20	303.58	4.59	-48.61
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)=C1	REAL250004841369	0	38	-1.0	-53.77	327.02	4.93	-48.84
CC1(S(=O)(=O)[N-]C(=O)C2CCCC3=CC=CC=C32)CC1	REAL250004841370	0	38	-1.0	-52.37	310.65	5.96	-46.41
CC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841371	0	38	-1.0	-53.02	323.41	4.05	-48.97
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CC=C3O2)CC1	REAL250004841372	0	31	-1.0	-55.39	283.72	3.45	-51.94
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCCCC3=C2)CC1	REAL250004841373	0	38	-1.0	-56.51	316.95	5.66	-50.85
CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004841374	0	37	-1.0	-49.77	311.46	4.96	-44.81
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(CCCC3)S2)CC1	REAL250004841375	0	35	-1.0	-55.24	309.04	4.73	-50.51
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(CCC3)S2)CC1	REAL250004841376	0	32	-1.0	-55.40	291.31	4.13	-51.27
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)OC2=CC=CC=C21	REAL250004841377	0	34	-1.0	-56.12	301.50	4.10	-52.02
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841378	0	34	-1.0	-50.29	308.99	3.84	-46.45
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841379	0	38	-1.0	-50.69	327.99	3.98	-46.71
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841380	0	35	-1.0	-53.38	307.95	4.95	-48.43
COC(=O)NCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841381	0	29	-1.0	-45.66	266.11	-2.13	-47.79
CC1(S(=O)(=O)[N-]C(=O)CN2CCCS2(=O)=O)CC1	REAL250004841382	0	33	-1.0	-63.01	299.22	-1.42	-64.43
CCSCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841383	0	31	-1.0	-47.63	282.81	2.89	-44.74
CC1(S(=O)(=O)[N-]C(=O)CC2=CN3C=CC=CC3=N2)CC1	REAL250004841384	0	34	-1.0	-65.72	302.73	4.36	-61.36
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004841385	0	31	-1.0	-54.94	280.06	2.68	-52.26
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(N)=O)=C2)CC1	REAL250004841386	0	32	-1.0	-65.87	288.75	-0.04	-65.91
CN1CCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1=O	REAL250004841387	0	35	-1.0	-50.61	295.17	1.29	-49.32
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841388	0	36	-1.0	-52.90	318.41	4.01	-48.89
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841389	0	36	-1.0	-61.96	316.33	5.08	-56.88
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CC1=O	REAL250004841390	0	31	-1.0	-48.31	279.06	1.95	-46.36
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841391	0	35	-1.0	-53.29	302.12	3.04	-50.25
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=NN1C	REAL250004841392	0	34	-1.0	-54.47	296.53	2.04	-52.43
CCCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=NN1C	REAL250004841393	0	37	-1.0	-54.93	318.02	2.82	-52.11
CCN1N=C(C(C)C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841394	0	40	-1.0	-51.32	334.11	3.92	-47.40
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841395	0	31	-1.0	-48.65	278.76	0.80	-47.85
CC1(S(=O)(=O)[N-]C(=O)CCC2CCCO2)CC1	REAL250004841396	0	35	-1.0	-51.92	294.53	1.86	-50.06
CC1(S(=O)(=O)[N-]C(=O)CN2C=C([N+](=O)[O-])C=N2)CC1	REAL250004841397	0	30	-1.0	-51.15	287.01	1.92	-49.23
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841398	0	30	-1.0	-47.89	270.72	2.45	-45.44
CC1(S(=O)(=O)[N-]C(=O)COC2CCCCC2)CC1	REAL250004841399	0	38	-1.0	-53.19	313.09	3.65	-49.54
CC1(S(=O)(=O)[N-]C(=O)CCOCC(F)(F)F)CC1	REAL250004841400	0	31	-1.0	-45.80	291.71	1.27	-44.53
CC1(S(=O)(=O)[N-]C(=O)CCOCC2CCCO2)CC1	REAL250004841401	0	39	-1.0	-50.76	329.21	1.26	-49.50
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841402	0	32	-1.0	-56.11	286.86	0.76	-55.35
CC(=O)C1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841403	0	36	-1.0	-52.27	317.14	4.15	-48.12
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C(=O)N1	REAL250004841404	0	36	-1.0	-63.64	315.44	1.00	-62.64
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(=O)NC1=O	REAL250004841405	0	31	-1.0	-53.67	282.44	-0.45	-54.12
CC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2CCCC3)CC1	REAL250004841406	0	34	-1.0	-57.99	292.90	3.02	-54.97
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C([N+](=O)[O-])N2)CC1	REAL250004841407	0	28	-1.0	-43.65	271.19	2.40	-41.25
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841408	0	32	-1.0	-50.76	288.99	1.91	-48.85
CC(C)(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841409	0	37	-1.0	-49.05	317.62	1.93	-47.12
CC1(S(=O)(=O)[N-]C(=O)CC2=NN3C=CC=NC3=N2)CC1	REAL250004841410	0	32	-1.0	-68.52	293.84	3.66	-64.86
CC1=CC(C)=NN1C(C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841411	0	40	-1.0	-48.60	337.22	3.41	-45.19
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841412	0	31	-1.0	-55.53	275.65	3.86	-51.67
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CC=C3C=C2)CC1	REAL250004841413	0	34	-1.0	-56.59	300.34	5.44	-51.15
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1OC	REAL250004841414	0	36	-1.0	-59.56	312.55	3.33	-56.23
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(OC)=C1	REAL250004841415	0	36	-1.0	-59.21	310.95	2.89	-56.32
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841416	0	35	-1.0	-61.29	303.43	4.50	-56.79
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C	REAL250004841417	0	34	-1.0	-54.63	287.74	4.35	-50.28
CC1(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)CC1	REAL250004841418	0	28	-1.0	-49.20	266.60	2.70	-46.50
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841419	0	39	-1.0	-50.84	315.70	4.30	-46.54
COC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841420	0	36	-1.0	-58.74	314.90	3.64	-55.10
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(CC#N)=C2)CC1	REAL250004841421	0	32	-1.0	-59.96	296.48	4.34	-55.62
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=NN1C(C)(C)C	REAL250004841422	0	40	-1.0	-63.25	329.79	3.09	-60.16
CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC=CC=C3)CCC2)CC1	REAL250004841423	0	38	-1.0	-52.83	312.67	5.81	-47.02
CC1(S(=O)(=O)[N-]C(=O)C2COC3=CC=CC=C3C2)CC1	REAL250004841424	0	36	-1.0	-49.10	307.50	3.60	-45.50
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=CC=CC=C32)CC1	REAL250004841425	0	34	-1.0	-59.46	295.70	5.39	-54.07
CCC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004841426	0	37	-1.0	-52.01	313.12	4.93	-47.08
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=NN1C(C)(C)C	REAL250004841427	0	40	-1.0	-54.52	327.12	3.10	-51.42
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841428	0	35	-1.0	-52.46	310.10	-0.58	-53.04
CC1(S(=O)(=O)[N-]C(=O)CCSC2=CC=CC=C2)CC1	REAL250004841429	0	35	-1.0	-49.22	316.81	5.02	-44.20
CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841430	0	38	-1.0	-52.72	327.00	4.23	-48.49
COCCSCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841431	0	32	-1.0	-49.33	294.81	1.17	-48.16
CC1(S(=O)(=O)[N-]C(=O)COC2=CC=CC(C#N)=C2)CC1	REAL250004841432	0	33	-1.0	-53.60	306.38	3.94	-49.66
CC1(S(=O)(=O)[N-]C(=O)CCCC2CCCCC2)CC1	REAL250004841433	0	43	-1.0	-49.94	340.30	5.50	-44.44
CCC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841434	0	38	-1.0	-55.32	318.56	4.71	-50.61
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1[N+](=O)[O-]	REAL250004841435	0	33	-1.0	-66.38	301.16	5.59	-60.79
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841436	0	29	-1.0	-45.82	260.63	1.78	-44.04
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841437	0	32	-1.0	-45.60	279.44	2.46	-43.14
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841438	0	35	-1.0	-46.38	299.53	3.26	-43.12
CC1(S(=O)(=O)[N-]C(=O)CCCOC2=CC=CC=C2)CC1	REAL250004841439	0	38	-1.0	-52.32	327.99	4.15	-48.17
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCCC(C2)C3=O)CC1	REAL250004841440	0	40	-1.0	-52.22	315.81	3.81	-48.41
CCCC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004841441	0	40	-1.0	-52.11	334.62	5.71	-46.40
CC(=O)NCCCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841442	0	40	-1.0	-54.59	341.91	1.44	-53.15
CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC=CC=C3)CC2)CC1	REAL250004841443	0	35	-1.0	-52.59	293.92	5.37	-47.22
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C(C)O1	REAL250004841444	0	34	-1.0	-56.97	300.19	3.25	-53.72
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N1C	REAL250004841445	0	32	-1.0	-56.42	275.21	3.38	-53.04
CN1C=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841446	0	31	-1.0	-52.62	285.28	3.61	-49.01
CN1C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=C1[N+](=O)[O-]	REAL250004841447	0	31	-1.0	-44.29	282.98	4.43	-39.86
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004841448	0	32	-1.0	-55.50	292.24	0.96	-54.54
CC1=CC=C(OC(C)C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841449	0	38	-1.0	-54.42	324.80	4.78	-49.64
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841450	0	32	-1.0	-57.29	289.96	4.13	-53.16
COC1=CC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=C1C	REAL250004841451	0	38	-1.0	-51.95	326.21	3.80	-48.15
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=C(C#N)C=C2)CC1	REAL250004841452	0	35	-1.0	-48.48	318.88	4.95	-43.53
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841453	0	31	-1.0	-50.36	276.67	3.86	-46.50
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3OCCC3=C2)CC1	REAL250004841454	0	33	-1.0	-54.08	290.13	3.03	-51.05
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=NN2)CC1	REAL250004841455	0	32	-1.0	-48.98	287.22	1.56	-47.42
CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)CC(C)(C)C	REAL250004841456	0	42	-1.0	-49.98	325.08	4.37	-45.61
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C(C)N1C	REAL250004841457	0	35	-1.0	-60.66	298.64	3.63	-57.03
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)CC1	REAL250004841458	0	31	-1.0	-49.86	278.77	2.67	-47.19
COC1=CC=C(OC)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841459	0	36	-1.0	-61.01	311.02	2.86	-58.15
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CS2)CC1	REAL250004841460	0	31	-1.0	-49.35	288.25	3.65	-45.70
CC(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841461	0	40	-1.0	-54.64	335.37	5.86	-48.78
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841462	0	32	-1.0	-53.35	294.30	4.19	-49.16
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841463	0	30	-1.0	-48.92	275.41	1.93	-46.99
CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=CC=C2)CC1	REAL250004841464	0	35	-1.0	-54.16	311.09	4.04	-50.12
CC(OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841465	0	38	-1.0	-55.03	331.32	4.74	-50.29
CC1(S(=O)(=O)[N-]C(=O)COC2CCCC2)CC1	REAL250004841466	0	35	-1.0	-53.64	295.88	3.06	-50.58
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841467	0	34	-1.0	-47.81	296.14	0.11	-47.70
CC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841468	0	31	-1.0	-52.41	296.47	1.73	-50.68
CC1(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)CC1	REAL250004841469	0	31	-1.0	-49.32	279.01	1.73	-47.59
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C3OCCC3=C2)CC1	REAL250004841470	0	36	-1.0	-51.60	312.51	3.60	-48.00
CN(CC(=O)[N-]S(=O)(=O)C1(C)CC1)S(C)(=O)=O	REAL250004841471	0	32	-1.0	-65.72	294.36	-1.75	-67.47
CC1(S(=O)(=O)[N-]C(=O)CCCNC(=O)C2CC2)CC1	REAL250004841472	0	38	-1.0	-51.32	329.72	1.47	-49.85
CC(C)SCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841473	0	31	-1.0	-51.47	279.41	2.72	-48.75
CCCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841474	0	38	-1.0	-57.14	327.07	4.20	-52.94
CCCCSCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841475	0	34	-1.0	-50.49	304.14	3.67	-46.82
CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC=C2F)CC1	REAL250004841476	0	28	-1.0	-54.26	265.21	3.30	-50.96
CC1(S(=O)(=O)[N-]C(=O)C2C3CC4CC(C3)CC2C4)CC1	REAL250004841477	0	42	-1.0	-53.84	313.23	4.85	-48.99
CC1=CC(OCC(=O)[N-]S(=O)(=O)C2(C)CC2)=NO1	REAL250004841478	0	31	-1.0	-54.78	285.37	0.49	-54.29
CON=CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841479	0	35	-1.0	-54.13	317.68	3.29	-50.84
COC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841480	0	32	-1.0	-56.70	287.97	3.65	-53.05
CC1(S(=O)(=O)[N-]C(=O)CCN2C=CC=CC2=O)CC1	REAL250004841481	0	34	-1.0	-58.61	301.82	2.83	-55.78
CC1(S(=O)(=O)[N-]C(=O)CCCCNC(N)=O)CC1	REAL250004841482	0	36	-1.0	-57.56	313.34	-2.12	-59.68
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841483	0	34	-1.0	-51.89	296.01	3.20	-48.69
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841484	0	33	-1.0	-50.36	293.90	2.54	-47.82
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841485	0	37	-1.0	-47.20	314.01	0.50	-46.70
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841486	0	33	-1.0	-49.42	296.83	2.68	-46.74
CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)N(C3CC3)C2)CC1	REAL250004841487	0	36	-1.0	-54.71	305.76	2.28	-52.43
CCSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841488	0	35	-1.0	-57.79	311.43	4.99	-52.80
CC(SC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841489	0	35	-1.0	-53.18	319.19	4.96	-48.22
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841490	0	36	-1.0	-50.38	317.06	3.30	-47.08
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=CNN=C32)CC1	REAL250004841491	0	31	-1.0	-72.35	280.89	1.96	-70.39
CC1(S(=O)(=O)[N-]C(=O)C2=C3NN=CC3=CC=C2)CC1	REAL250004841491	1	31	-1.0	-58.20	278.67	1.95	-56.25
CC1(S(=O)(=O)[N-]C(=O)C2CC2(Cl)Cl)CC1	REAL250004841492	0	25	-1.0	-46.27	257.26	2.61	-43.66
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004841493	0	32	-1.0	-55.27	303.29	3.12	-52.15
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004841494	0	31	-1.0	-53.96	288.74	3.69	-50.27
COC1=CC=C(C)C=C1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841495	0	38	-1.0	-55.76	326.34	3.78	-51.98
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C	REAL250004841496	0	38	-1.0	-60.59	320.38	4.52	-56.07
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841497	0	35	-1.0	-61.10	302.97	4.24	-56.86
CC1(S(=O)(=O)[N-]C(=O)CC2CCS(=O)(=O)C2)CC1	REAL250004841498	0	34	-1.0	-51.41	298.38	-0.65	-52.06
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2[N+](=O)[O-])CC1	REAL250004841499	0	30	-1.0	-66.88	278.74	4.24	-62.64
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC([N+](=O)[O-])=C2)CC1	REAL250004841500	0	30	-1.0	-54.59	282.44	3.84	-50.75
CCCCCCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841501	0	42	-1.0	-49.79	345.60	5.44	-44.35
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C([N+](=O)[O-])=C2)CC1	REAL250004841502	0	32	-1.0	-55.75	294.77	1.93	-53.82
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841503	0	32	-1.0	-60.67	281.57	3.58	-57.09
CCCCCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841504	0	39	-1.0	-49.53	324.10	4.66	-44.87
CC1(S(=O)(=O)[N-]C(=O)C23CC4CC(CC(C4)C2)C3)CC1	REAL250004841505	0	42	-1.0	-55.08	318.80	4.97	-50.11
CCCCCCCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841506	0	45	-1.0	-49.81	367.10	6.22	-43.59
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004841507	0	37	-1.0	-52.38	309.06	4.66	-47.72
COC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004841508	0	35	-1.0	-54.89	308.95	3.79	-51.10
CC1(S(=O)(=O)[N-]C(=O)CCCC2=CC=CC=C2)CC1	REAL250004841509	0	37	-1.0	-51.17	319.51	5.34	-45.83
CN1N=C(C(C)(C)C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841510	0	40	-1.0	-51.00	332.32	3.67	-47.33
COC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841511	0	34	-1.0	-59.29	309.02	3.83	-55.46
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841512	0	34	-1.0	-48.80	297.61	1.34	-47.46
CC1(S(=O)(=O)[N-]C(=O)COC2=CC=C(C#N)C=C2)CC1	REAL250004841513	0	33	-1.0	-50.77	306.36	3.95	-46.82
CCC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841514	0	38	-1.0	-54.40	327.24	5.01	-49.39
CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=CC=CC3=N2)CC1	REAL250004841515	0	31	-1.0	-63.36	282.98	3.50	-59.86
COC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841516	0	36	-1.0	-55.94	315.03	2.84	-53.10
CCCSCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841517	0	31	-1.0	-50.78	282.64	2.89	-47.89
CC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004841518	0	37	-1.0	-49.31	323.33	1.74	-47.57
COC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=N1	REAL250004841519	0	31	-1.0	-52.31	281.61	-0.12	-52.43
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(Cl)=C2)CC1	REAL250004841520	0	27	-1.0	-46.88	266.28	1.82	-45.06
CC1(S(=O)(=O)[N-]C(=O)C2=CNC(C(N)=O)=C2)CC1	REAL250004841521	0	30	-1.0	-64.49	277.78	-2.33	-66.82
CC1(S(=O)(=O)[N-]C(=O)CN2C=CC([N+](=O)[O-])=N2)CC1	REAL250004841522	0	30	-1.0	-59.44	287.29	2.87	-56.57
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2OCO3)CC1	REAL250004841523	0	31	-1.0	-60.22	279.60	2.43	-57.79
CC1(S(=O)(=O)[N-]C(=O)C=C(C2CC2)C2CC2)CC1	REAL250004841524	0	36	-1.0	-52.38	301.04	4.76	-47.62
CC1(S(=O)(=O)[N-]C(=O)CCN2C=C(Cl)C=N2)CC1	REAL250004841525	0	31	-1.0	-46.22	296.08	2.24	-43.98
CC(=CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004841526	0	35	-1.0	-51.81	306.54	5.03	-46.78
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841527	0	31	-1.0	-50.62	272.02	1.78	-48.84
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841528	0	35	-1.0	-57.42	305.58	3.40	-54.02
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004841529	0	34	-1.0	-51.86	300.84	2.34	-49.52
CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)N=CS2)CC1	REAL250004841530	0	24	-1.0	-51.78	254.33	0.66	-51.12
CC(C)(C)CC(=O)NCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841531	0	40	-1.0	-45.83	328.78	1.15	-44.68
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C3OCOC3=C2)CC1	REAL250004841532	0	34	-1.0	-51.81	302.68	2.41	-49.40
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)SC=C1	REAL250004841533	0	34	-1.0	-53.77	302.03	4.01	-49.76
COC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841534	0	38	-1.0	-51.95	323.06	3.56	-48.39
CCCCSC(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841535	0	37	-1.0	-51.78	322.69	4.24	-47.54
CC1(S(=O)(=O)[N-]C(=O)CCOCC2=CC=CC=C2)CC1	REAL250004841536	0	38	-1.0	-49.03	332.04	3.85	-45.18
CC1(S(=O)(=O)[N-]C(=O)CN2C=CC3=CC=CC=C32)CC1	REAL250004841537	0	35	-1.0	-53.28	309.79	5.23	-48.05
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CC2=C1	REAL250004841538	0	34	-1.0	-54.84	305.10	4.13	-50.71
CN1C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC2=CC=CC=C21	REAL250004841539	0	35	-1.0	-54.37	301.45	4.99	-49.38
CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=C(F)C=C1	REAL250004841540	0	37	-1.0	-47.23	317.86	5.02	-42.21
CC1(S(=O)(=O)[N-]C(=O)CCC2=NC=CS2)CC1	REAL250004841541	0	30	-1.0	-50.29	282.81	1.67	-48.62
CC(C)CCSCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841542	0	37	-1.0	-50.43	321.70	4.18	-46.25
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2OCC#N)CC1	REAL250004841543	0	33	-1.0	-65.90	302.78	4.27	-61.63
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841544	0	37	-1.0	-53.61	312.78	3.21	-50.40
CC1(S(=O)(=O)[N-]C(=O)CC2=CC3=CC=CC=C3O2)CC1	REAL250004841545	0	34	-1.0	-55.24	304.51	4.28	-50.96
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004841546	0	31	-1.0	-50.68	288.73	3.66	-47.02
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)SC=C1	REAL250004841547	0	31	-1.0	-53.01	282.79	3.46	-49.55
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(N)=O)=CS2)CC1	REAL250004841548	0	29	-1.0	-62.37	281.26	-1.14	-63.51
CC1(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)CC1	REAL250004841549	0	27	-1.0	-65.30	258.13	-2.13	-67.43
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2CCC3)CC1	REAL250004841550	0	35	-1.0	-57.38	296.73	5.03	-52.35
CCOC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004841551	0	38	-1.0	-55.56	330.80	4.74	-50.82
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841552	0	37	-1.0	-55.85	318.24	2.73	-53.12
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3NC(=O)OC3=C2)CC1	REAL250004841553	0	31	-1.0	-52.81	285.95	0.70	-52.11
CCC1=NC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=CS1	REAL250004841554	0	33	-1.0	-56.48	303.55	2.37	-54.11
CC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)C3(C)CC3)CC2)=C1	REAL250004841555	0	38	-1.0	-53.19	313.86	5.99	-47.20
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841556	0	35	-1.0	-53.75	302.85	3.30	-50.45
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841557	0	40	-1.0	-50.84	306.87	4.24	-46.60
COCC1=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CS1	REAL250004841558	0	31	-1.0	-57.85	295.56	-0.24	-58.09
CC1(S(=O)(=O)[N-]C(=O)CC(C2CC2)C2CC2)CC1	REAL250004841559	0	38	-1.0	-49.42	316.04	5.02	-44.40
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004841560	0	30	-1.0	-52.28	283.83	1.70	-50.58
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC([N+](=O)[O-])=C1	REAL250004841561	0	33	-1.0	-49.45	303.84	4.50	-44.95
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(=O)N1	REAL250004841562	0	31	-1.0	-67.77	278.44	1.01	-66.76
COCCOCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841563	0	35	-1.0	-49.72	305.77	0.07	-49.65
CC(OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841564	0	38	-1.0	-55.03	331.32	4.74	-50.29
CC(C)(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004841565	0	40	-1.0	-48.25	322.02	5.23	-43.02
CC(=CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=C(F)C=C1	REAL250004841566	0	35	-1.0	-48.84	312.84	5.09	-43.75
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841567	0	37	-1.0	-53.04	314.41	3.26	-49.78
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841568	0	37	-1.0	-52.19	311.75	3.08	-49.11
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841569	0	40	-1.0	-52.96	331.74	3.82	-49.14
CC1(S(=O)(=O)[N-]C(=O)COCCC2=CC=CC=C2)CC1	REAL250004841570	0	38	-1.0	-52.74	332.59	4.82	-47.92
CC(OCC1CCCO1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841571	0	39	-1.0	-59.75	328.49	2.17	-57.58
CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C3CC3)=N2)CC1	REAL250004841572	0	31	-1.0	-57.64	291.75	2.21	-55.43
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841573	0	35	-1.0	-53.04	305.49	3.08	-49.96
CC1=C2OC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CC2=CC=C1	REAL250004841574	0	34	-1.0	-55.91	305.14	4.11	-51.80
CN1N=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C1CC1	REAL250004841575	0	35	-1.0	-54.62	303.92	2.70	-51.92
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3COCC3=C2)CC1	REAL250004841576	0	33	-1.0	-54.05	290.23	2.48	-51.57
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004841577	0	27	-1.0	-52.39	262.34	0.95	-51.44
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2OCCO3)CC1	REAL250004841578	0	34	-1.0	-60.49	296.47	3.29	-57.20
CC(CC1=CC=C(F)C=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841579	0	37	-1.0	-47.96	320.80	5.08	-42.88
CC(CC1=CC=CC(F)=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841580	0	37	-1.0	-50.09	320.85	5.10	-44.99
CC1=CC=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841581	0	33	-1.0	-49.39	298.46	4.45	-44.94
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CSC=N2)CC1	REAL250004841582	0	28	-1.0	-55.92	272.97	1.46	-54.46
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004841583	0	33	-1.0	-51.70	300.83	2.28	-49.42
CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCCCC1	REAL250004841584	0	43	-1.0	-49.55	331.31	5.11	-44.44
CC1=NN(C)C(C)=C1C(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841585	0	40	-1.0	-55.48	328.47	2.83	-52.65
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)N=C2)CC1	REAL250004841586	0	31	-1.0	-48.64	286.15	-1.77	-50.41
CC1(S(=O)(=O)[N-]C(=O)C2(C(F)(F)F)CC2)CC1	REAL250004841587	0	28	-1.0	-47.58	260.87	2.81	-44.77
CN1C=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004841588	0	31	-1.0	-53.10	279.44	1.54	-51.56
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841589	0	34	-1.0	-51.19	293.83	2.63	-48.56
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841590	0	34	-1.0	-51.67	298.03	4.42	-47.25
CC1=CC([N+](=O)[O-])=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841591	0	33	-1.0	-44.26	298.44	4.46	-39.80
CC1(S(=O)(=O)[N-]C(=O)C2CCCCCC2)CC1	REAL250004841592	0	37	-1.0	-51.37	289.92	3.81	-47.56
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C#N)C=C2)CC1	REAL250004841593	0	32	-1.0	-47.21	297.47	4.15	-43.06
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2F)CC1	REAL250004841594	0	28	-1.0	-58.29	265.09	3.30	-54.99
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCOCC2)CC1	REAL250004841595	0	35	-1.0	-49.85	283.63	1.28	-48.57
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C	REAL250004841596	0	37	-1.0	-56.19	322.13	2.73	-53.46
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004841597	0	40	-1.0	-50.71	310.26	4.38	-46.33
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(F)F)C=C2)CC1	REAL250004841598	0	31	-1.0	-52.65	286.40	4.05	-48.60
CC(C)C1=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CS1	REAL250004841599	0	33	-1.0	-57.12	303.03	2.02	-55.10
CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1F	REAL250004841600	0	37	-1.0	-53.25	316.50	4.99	-48.26
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(Cl)=C2)CC1	REAL250004841601	0	31	-1.0	-49.23	293.35	4.26	-44.97
CC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004841602	0	38	-1.0	-53.95	322.92	5.22	-48.73
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841603	0	36	-1.0	-50.65	305.49	2.88	-47.77
CC1=NN2C=CC=NC2=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841604	0	33	-1.0	-68.45	300.17	2.52	-65.93
CC1(S(=O)(=O)[N-]C(=O)C2CCOC3=CC=CC=C32)CC1	REAL250004841605	0	36	-1.0	-51.87	298.56	3.90	-47.97
CCC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841606	0	40	-1.0	-52.05	336.44	5.71	-46.34
CCSC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)C	REAL250004841607	0	37	-1.0	-52.42	312.94	4.14	-48.28
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841608	0	39	-1.0	-49.46	311.71	4.03	-45.43
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841609	0	45	-1.0	-49.37	359.06	5.87	-43.50
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841610	0	31	-1.0	-59.58	280.20	3.90	-55.68
CC1(S(=O)(=O)[N-]C(=O)CCN2CCCC2=O)CC1	REAL250004841611	0	35	-1.0	-57.06	302.67	1.83	-55.23
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841612	0	37	-1.0	-52.11	314.80	4.91	-47.20
CN1N=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C(F)F	REAL250004841613	0	31	-1.0	-51.97	281.08	1.45	-50.52
CC1=CC=C(C(C)(C)C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841614	0	40	-1.0	-52.80	330.46	5.34	-47.46
CC(C)CCC(=O)NCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841615	0	40	-1.0	-46.49	336.14	1.32	-45.17
CC(C)OC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841616	0	38	-1.0	-61.86	321.36	5.10	-56.76
CC1(S(=O)(=O)[N-]C(=O)CC2CC3CCC2C3)CC1	REAL250004841617	0	38	-1.0	-52.00	301.94	4.34	-47.66
CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CS2)CC1	REAL250004841618	0	32	-1.0	-55.19	291.04	4.16	-51.03
CC1(S(=O)(=O)[N-]C(=O)CCCN2C=CC=N2)CC1	REAL250004841619	0	34	-1.0	-56.85	300.51	2.53	-54.32
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841620	0	38	-1.0	-55.53	326.65	1.95	-53.58
COC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)SC=C1	REAL250004841621	0	29	-1.0	-61.58	273.63	2.31	-59.27
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841622	0	37	-1.0	-52.09	314.95	4.94	-47.15
CNC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004841623	0	34	-1.0	-48.96	308.07	-0.29	-49.25
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=C(F)C=C1	REAL250004841624	0	37	-1.0	-49.36	315.75	4.72	-44.64
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1Cl	REAL250004841625	0	31	-1.0	-51.78	289.67	4.27	-47.51
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1=O	REAL250004841626	0	31	-1.0	-70.36	277.21	2.30	-68.06
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(F)F)=C2)CC1	REAL250004841627	0	31	-1.0	-60.88	288.40	4.11	-56.77
CCC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004841628	0	40	-1.0	-51.28	330.58	5.55	-45.73
CC1(S(=O)(=O)[N-]C(=O)C2CCC3=CC=CC=C32)CC1	REAL250004841629	0	35	-1.0	-52.89	296.19	5.08	-47.81
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841630	0	32	-1.0	-52.52	288.24	-1.51	-54.03
CC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004841631	0	38	-1.0	-57.68	314.27	2.12	-55.56
CC1(S(=O)(=O)[N-]C(=O)CN2N=CC3=CC=CC=C32)CC1	REAL250004841632	0	34	-1.0	-57.87	305.31	3.36	-54.51
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841633	0	37	-1.0	-50.52	313.36	5.03	-45.49
COC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841634	0	38	-1.0	-56.92	329.38	1.88	-55.04
COC(=O)NCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841635	0	35	-1.0	-50.11	309.74	-0.71	-50.82
CSC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)SC=C1	REAL250004841636	0	29	-1.0	-57.11	282.70	3.09	-54.02
CC1(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)CC1	REAL250004841637	0	35	-1.0	-51.03	292.50	3.98	-47.05
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841638	0	39	-1.0	-50.06	314.84	4.00	-46.06
COC(=O)CSCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841639	0	34	-1.0	-49.60	316.60	2.92	-46.68
CCC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)C	REAL250004841640	0	39	-1.0	-48.72	302.95	3.79	-44.93
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C3CC3)S2)CC1	REAL250004841641	0	31	-1.0	-52.21	293.50	2.65	-49.56
CN1N=NC2=CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CC=C21	REAL250004841642	0	33	-1.0	-56.24	298.18	1.63	-54.61
COC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004841643	0	38	-1.0	-53.49	313.47	3.02	-50.47
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=C1F	REAL250004841644	0	31	-1.0	-49.91	280.93	3.88	-46.03
COC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)=NN1C	REAL250004841645	0	35	-1.0	-57.02	313.84	0.20	-56.82
CC1(S(=O)(=O)[N-]C(=O)COCC2CCCO2)CC1	REAL250004841646	0	36	-1.0	-57.99	308.26	1.45	-56.54
CC1(S(=O)(=O)[N-]C(=O)C2=COC3=CC=CC=C23)CC1	REAL250004841647	0	31	-1.0	-58.16	282.36	3.41	-54.75
CC1(S(=O)(=O)[N-]C(=O)C2COC3=CC=CC=C32)CC1	REAL250004841648	0	33	-1.0	-51.35	288.75	2.73	-48.62
COC(=O)N[C@H](C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)C	REAL250004841649	0	38	-1.0	-45.92	311.82	0.33	-45.59
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1C	REAL250004841650	0	38	-1.0	-54.14	325.56	4.16	-49.98
CC1(S(=O)(=O)[N-]C(=O)C=CC2CCOCC2)CC1	REAL250004841651	0	36	-1.0	-52.62	304.66	2.28	-50.34
CC1(S(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O)CC1	REAL250004841652	0	33	-1.0	-63.96	301.75	-0.91	-64.87
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841653	0	31	-1.0	-54.88	276.78	1.44	-53.44
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004841654	0	29	-1.0	-52.39	280.04	2.25	-50.14
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841655	0	37	-1.0	-50.75	314.43	5.04	-45.71
CCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004841656	0	31	-1.0	-53.39	280.17	1.74	-51.65
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004841657	0	30	-1.0	-46.75	276.25	-2.14	-48.89
CC1(S(=O)(=O)[N-]C(=O)CCCN2C=CC=CC2=O)CC1	REAL250004841658	0	37	-1.0	-61.47	323.33	3.63	-57.84
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(Cl)N=C2)CC1	REAL250004841659	0	30	-1.0	-48.17	288.33	2.39	-45.78
CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=NN=C3C=C2)CC1	REAL250004841660	0	30	-1.0	-47.24	275.25	4.46	-42.78
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC1	REAL250004841661	0	35	-1.0	-49.83	296.68	0.81	-49.02
CC1CCCCC1OCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841662	0	41	-1.0	-54.78	330.82	4.40	-50.38
CC(C)NC(=O)CCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841663	0	40	-1.0	-60.98	339.84	1.51	-59.47
CC1(S(=O)(=O)[N-]C(=O)CC2CCOCC2)CC1	REAL250004841664	0	35	-1.0	-49.13	287.52	1.61	-47.52
CCC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841665	0	40	-1.0	-49.87	326.86	6.13	-43.74
COC(=O)NC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)C	REAL250004841666	0	38	-1.0	-45.92	311.82	0.33	-45.59
CC1(S(=O)(=O)[N-]C(=O)CCC2=CSC=N2)CC1	REAL250004841667	0	30	-1.0	-51.93	282.32	1.58	-50.35
CC1=NN=C2C=CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CN12	REAL250004841668	0	33	-1.0	-47.46	297.10	4.29	-43.17
CSCC(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841669	0	31	-1.0	-48.01	279.76	2.57	-45.44
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1F	REAL250004841670	0	34	-1.0	-51.53	298.58	4.30	-47.23
CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC3=CC=CC=C32)CC1	REAL250004841671	0	33	-1.0	-60.03	290.94	3.47	-56.56
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841672	0	37	-1.0	-60.73	319.21	0.71	-60.02
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)=C1	REAL250004841673	0	35	-1.0	-52.53	299.66	3.10	-49.43
CC1(S(=O)(=O)[N-]C(=O)CCC(=O)C2=CC=CC=C2)CC1	REAL250004841674	0	36	-1.0	-50.37	318.25	4.38	-45.99
CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C32)CC1	REAL250004841675	0	32	-1.0	-52.71	281.67	4.31	-48.40
CC1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004841676	0	37	-1.0	-51.59	293.09	3.71	-47.88
CC1=CC=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841677	0	33	-1.0	-66.46	300.14	4.91	-61.55
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=CO1	REAL250004841678	0	33	-1.0	-56.13	290.97	-0.22	-56.35
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841679	0	37	-1.0	-52.00	321.56	2.90	-49.10
CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC(F)=C1	REAL250004841680	0	37	-1.0	-49.18	317.87	5.03	-44.15
CC1=NC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=CS1	REAL250004841681	0	33	-1.0	-52.21	304.27	2.28	-49.93
CC(=CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1C	REAL250004841682	0	38	-1.0	-51.80	322.77	5.50	-46.30
CC1(S(=O)(=O)[N-]C(=O)COC2CCOCC2)CC1	REAL250004841683	0	36	-1.0	-53.90	304.28	1.26	-52.64
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841684	0	42	-1.0	-49.69	330.16	4.82	-44.87
CC1(S(=O)(=O)[N-]C(=O)CC2CCC3=CC=CC=C32)CC1	REAL250004841685	0	38	-1.0	-50.75	318.08	5.49	-45.26
CC1CCCC(OCC(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004841686	0	41	-1.0	-54.86	331.86	4.36	-50.50
CC1=CC=CC=C1C(C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841687	0	40	-1.0	-49.71	328.89	5.50	-44.21
CC1(S(=O)(=O)[N-]C(=O)C2CSC3=CC=CC=C32)CC1	REAL250004841688	0	33	-1.0	-52.32	299.28	4.53	-47.79
CC1(S(=O)(=O)[N-]C(=O)C2CCSCC2)CC1	REAL250004841689	0	32	-1.0	-48.35	278.18	3.05	-45.30
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004841690	0	34	-1.0	-60.88	298.13	2.20	-58.68
CC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841691	0	43	-1.0	-50.81	335.65	5.25	-45.56
CC1CCC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004841692	0	40	-1.0	-50.69	310.27	4.39	-46.30
CC1=NOC(COCC(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004841693	0	33	-1.0	-56.06	302.68	-0.37	-56.43
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841694	0	40	-1.0	-51.28	319.15	4.65	-46.63
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841695	0	43	-1.0	-50.66	332.10	5.76	-44.90
CC1(S(=O)(=O)[N-]C(=O)CCC2CCCCO2)CC1	REAL250004841696	0	38	-1.0	-51.21	312.63	2.69	-48.52
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841697	0	41	-1.0	-55.56	331.01	4.34	-51.22
CC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841698	0	41	-1.0	-53.83	330.07	4.29	-49.54
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841699	0	35	-1.0	-46.74	301.27	2.41	-44.33
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841700	0	45	-1.0	-49.41	353.78	6.27	-43.14
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841701	0	38	-1.0	-54.42	316.54	3.79	-50.63
COC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841702	0	38	-1.0	-51.30	323.04	3.56	-47.74
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C(C)C)=N1	REAL250004841703	0	38	-1.0	-48.69	325.42	2.96	-45.73
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)CC1	REAL250004841704	0	33	-1.0	-55.73	274.67	1.23	-54.50
COC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)SC(C)=C1	REAL250004841705	0	32	-1.0	-62.44	295.42	3.11	-59.33
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841706	0	35	-1.0	-66.13	310.68	1.46	-64.67
CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC=CC(F)=C3)CC2)CC1	REAL250004841707	0	35	-1.0	-49.96	300.34	5.44	-44.52
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=NN1CC	REAL250004841708	0	36	-1.0	-56.31	313.46	1.43	-54.88
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC(F)=C1	REAL250004841709	0	34	-1.0	-48.40	299.97	4.33	-44.07
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=NN1C	REAL250004841710	0	30	-1.0	-55.70	270.16	-0.15	-55.85
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CS1	REAL250004841711	0	31	-1.0	-50.33	285.51	3.48	-46.85
CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC=CC=C3F)CC2)CC1	REAL250004841712	0	35	-1.0	-60.54	312.99	4.83	-55.71
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(C=CO3)S2)CC1	REAL250004841713	0	28	-1.0	-54.39	272.94	2.42	-51.97
CC(CC1=CC=CC=C1F)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841714	0	37	-1.0	-52.93	315.32	4.95	-47.98
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841715	0	37	-1.0	-52.15	314.97	4.94	-47.21
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CSC=C1	REAL250004841716	0	31	-1.0	-50.11	284.61	3.30	-46.81
CSC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004841717	0	35	-1.0	-54.41	316.42	4.72	-49.69
CCOC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=N1	REAL250004841718	0	34	-1.0	-52.21	303.46	0.82	-51.39
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=CO1	REAL250004841719	0	30	-1.0	-55.49	270.97	-0.84	-56.33
CCCCSCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841720	0	37	-1.0	-47.32	325.81	4.47	-42.85
CC(C)(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841721	0	40	-1.0	-51.23	329.62	5.36	-45.87
CC1(S(=O)(=O)[N-]C(=O)C=CC2CCCCC2)CC1	REAL250004841722	0	38	-1.0	-52.12	313.72	4.67	-47.45
CSCCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841723	0	34	-1.0	-48.75	304.34	3.55	-45.20
CN1C=CC2=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=CC=C21	REAL250004841724	0	35	-1.0	-64.50	305.75	4.90	-59.60
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841725	0	40	-1.0	-60.85	340.71	1.47	-59.38
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841726	0	30	-1.0	-61.98	288.05	2.54	-59.44
CC1=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C2C=CC=CN12	REAL250004841727	0	34	-1.0	-70.08	302.20	4.11	-65.97
CCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C(C)C)=N1	REAL250004841728	0	40	-1.0	-55.88	339.76	3.60	-52.28
CC1(S(=O)(=O)[N-]C(=O)CCCOC2=CC=CN=C2)CC1	REAL250004841729	0	37	-1.0	-52.48	322.87	2.37	-50.11
CC1CCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004841730	0	37	-1.0	-51.57	293.09	3.73	-47.84
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CC=CN3N=C2)CC1	REAL250004841731	0	31	-1.0	-61.18	281.12	2.84	-58.34
CC1(S(=O)(=O)[N-]C(=O)C2CCCCCCC2)CC1	REAL250004841732	0	40	-1.0	-52.08	300.15	4.19	-47.89
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CO1	REAL250004841733	0	31	-1.0	-53.33	277.46	2.97	-50.36
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841734	0	31	-1.0	-51.47	282.06	3.91	-47.56
CC1CCC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004841735	0	38	-1.0	-52.11	315.79	2.64	-49.47
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004841736	0	33	-1.0	-51.10	305.29	2.51	-48.59
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841737	0	42	-1.0	-50.40	341.28	5.17	-45.23
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3C=CSC3=C2)CC1	REAL250004841738	0	30	-1.0	-51.86	285.90	2.62	-49.24
CC1(S(=O)(=O)[N-]C(=O)CCC2CCOCC2)CC1	REAL250004841739	0	38	-1.0	-50.61	309.94	2.34	-48.27
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004841740	0	34	-1.0	-54.85	299.36	3.79	-51.06
CC1(S(=O)(=O)[N-]C(=O)CCCC2CCCC2)CC1	REAL250004841741	0	40	-1.0	-49.87	323.81	4.92	-44.95
CN1N=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1C1CC1	REAL250004841742	0	35	-1.0	-62.08	308.37	2.82	-59.26
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841743	0	30	-1.0	-50.91	265.45	2.02	-48.89
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2Cl)CC1	REAL250004841744	0	28	-1.0	-53.37	272.63	3.70	-49.67
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841745	0	42	-1.0	-49.16	337.56	5.08	-44.08
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCCC1	REAL250004841746	0	37	-1.0	-51.22	298.07	3.91	-47.31
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(F)=C1	REAL250004841747	0	31	-1.0	-59.28	280.19	3.91	-55.37
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841748	0	28	-1.0	-53.08	262.30	2.68	-50.40
CC(C)C(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004841749	0	40	-1.0	-51.06	324.91	5.94	-45.12
CC1(S(=O)(=O)[N-]C(=O)CC2=CC(F)=CC=C2F)CC1	REAL250004841750	0	31	-1.0	-50.67	288.48	3.85	-46.82
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)S2)CC1	REAL250004841751	0	26	-1.0	-46.44	267.04	2.68	-43.76
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004841752	0	31	-1.0	-55.48	276.47	2.54	-52.94
CC(C)(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841753	0	38	-1.0	-52.64	314.08	4.35	-48.29
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC(N)=O)N=N2)CC1	REAL250004841754	0	31	-1.0	-65.27	290.68	-3.58	-68.85
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841755	0	34	-1.0	-54.06	311.29	3.97	-50.09
C=CCOCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841756	0	35	-1.0	-51.50	306.54	2.15	-49.35
CC1(S(=O)(=O)[N-]C(=O)C2CC2C2CCCCC2)CC1	REAL250004841757	0	41	-1.0	-52.73	330.60	5.43	-47.30
CC(C)CC(=O)NCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841758	0	40	-1.0	-56.20	335.94	1.26	-54.94
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=CN=CC=C32)CC1	REAL250004841759	0	33	-1.0	-58.47	290.04	3.60	-54.87
CC1(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)CC1	REAL250004841760	0	27	-1.0	-44.42	256.24	1.93	-42.49
CC1(S(=O)(=O)[N-]C(=O)CC2CCCCCC2)CC1	REAL250004841761	0	40	-1.0	-51.26	308.80	4.38	-46.88
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CN(C)N=C1	REAL250004841762	0	34	-1.0	-54.97	298.36	2.09	-52.88
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841763	0	42	-1.0	-51.50	335.76	4.79	-46.71
CC1(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)CC1	REAL250004841764	0	31	-1.0	-50.82	278.75	2.51	-48.31
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841765	0	39	-1.0	-49.94	304.72	3.82	-46.12
CC1(S(=O)(=O)[N-]C(=O)CCC2CCCOC2)CC1	REAL250004841766	0	38	-1.0	-49.43	309.86	2.35	-47.08
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841767	0	30	-1.0	-56.71	266.12	1.89	-54.82
CN1N=CC2=CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CN=C21	REAL250004841768	0	33	-1.0	-50.19	298.72	2.31	-47.88
CC1(S(=O)(=O)[N-]C(=O)CCOC2CCOCC2)CC1	REAL250004841769	0	39	-1.0	-47.95	325.23	1.09	-46.86
CC1(C)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1(C)C	REAL250004841770	0	37	-1.0	-51.76	296.54	3.69	-48.07
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C(F)C=C1F	REAL250004841771	0	31	-1.0	-52.77	285.47	3.94	-48.83
CC1=NOC(C(F)F)=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841772	0	30	-1.0	-48.88	286.52	2.08	-46.80
CC1(S(=O)(=O)[N-]C(=O)CCC2CCOC2)CC1	REAL250004841773	0	35	-1.0	-51.13	292.05	1.55	-49.58
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C#N)=CS2)CC1	REAL250004841774	0	26	-1.0	-50.35	266.37	2.49	-47.86
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841775	0	37	-1.0	-50.73	314.50	3.17	-47.56
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=NN1C	REAL250004841776	0	37	-1.0	-61.69	317.53	2.56	-59.13
COC1=CSC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841777	0	29	-1.0	-53.02	275.92	1.44	-51.58
CC(=O)N1CCC(C)(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004841778	0	38	-1.0	-53.00	317.85	1.84	-51.16
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841779	0	42	-1.0	-49.53	341.67	5.17	-44.36
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004841780	0	34	-1.0	-50.22	300.69	3.49	-46.73
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004841781	0	31	-1.0	-54.98	282.27	-0.21	-55.19
CC1(S(=O)(=O)[N-]C(=O)COC2CCOC2)CC1	REAL250004841782	0	33	-1.0	-55.88	286.64	0.44	-55.44
CC1(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)CC1	REAL250004841783	0	35	-1.0	-53.53	292.43	3.98	-49.55
CC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)CC1	REAL250004841784	0	28	-1.0	-45.57	256.59	2.23	-43.34
CN1N=C2CCCCC2=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841785	0	38	-1.0	-52.81	311.35	3.59	-49.22
COCCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCC1	REAL250004841786	0	41	-1.0	-51.22	327.04	3.49	-47.73
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841787	0	39	-1.0	-53.01	303.14	3.42	-49.59
COCCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC1	REAL250004841788	0	38	-1.0	-53.21	316.41	2.19	-51.02
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841789	0	40	-1.0	-54.31	332.84	5.75	-48.56
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=C2F)CC1	REAL250004841790	0	28	-1.0	-56.85	274.98	3.73	-53.12
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=C2F)CC1	REAL250004841791	0	31	-1.0	-50.28	288.45	3.86	-46.42
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C(F)=C2)CC1	REAL250004841792	0	31	-1.0	-47.44	289.33	3.87	-43.57
CC1(S(=O)(=O)[N-]C(=O)CC2=C(F)C=CC=C2F)CC1	REAL250004841793	0	31	-1.0	-55.14	287.24	3.81	-51.33
CC1(S(=O)(=O)[N-]C(=O)C2CC2CC2=CC=CC=C2)CC1	REAL250004841794	0	38	-1.0	-51.65	324.34	5.95	-45.70
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(F)=C2F)CC1	REAL250004841795	0	31	-1.0	-54.64	288.33	3.85	-50.79
CC(C)CC(C)OCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841796	0	43	-1.0	-48.25	351.89	3.70	-44.55
CC1(S(=O)(=O)[N-]C(=O)CC2CCCCO2)CC1	REAL250004841797	0	35	-1.0	-54.05	290.72	2.63	-51.42
CCN(CC)C(=O)CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841798	0	40	-1.0	-50.92	335.77	2.96	-47.96
COC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=C1F	REAL250004841799	0	32	-1.0	-49.86	289.94	2.54	-47.32
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841800	0	31	-1.0	-51.66	292.38	4.34	-47.32
CC1(S(=O)(=O)[N-]C(=O)C2=NN(C3CCCC3)C=C2)CC1	REAL250004841801	0	38	-1.0	-59.81	319.12	3.40	-56.41
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCC1	REAL250004841802	0	43	-1.0	-51.59	327.08	5.26	-46.33
CCCCCC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)C	REAL250004841803	0	45	-1.0	-50.00	348.01	5.85	-44.15
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CCCC2)CC1	REAL250004841804	0	38	-1.0	-51.51	315.02	4.16	-47.35
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841805	0	34	-1.0	-50.96	292.15	2.82	-48.14
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)CC1	REAL250004841806	0	30	-1.0	-50.78	271.45	1.97	-48.81
CCOCCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC1	REAL250004841807	0	41	-1.0	-53.65	338.27	3.16	-50.49
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)CC2)CC1	REAL250004841808	0	40	-1.0	-51.52	312.76	4.20	-47.32
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841809	0	34	-1.0	-53.32	288.75	4.49	-48.83
CC1(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)CC1	REAL250004841810	0	32	-1.0	-50.02	275.66	-0.67	-50.69
CCC(CC)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841811	0	40	-1.0	-51.60	327.50	4.18	-47.42
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004841812	0	32	-1.0	-46.57	289.60	0.15	-46.42
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841813	0	30	-1.0	-51.31	265.50	1.98	-49.33
CC(C)OC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841814	0	37	-1.0	-49.99	318.75	2.23	-47.76
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004841815	0	31	-1.0	-49.34	293.63	1.90	-47.44
CC1=CC(F)=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1F	REAL250004841816	0	31	-1.0	-54.21	285.48	3.95	-50.26
CCC(CC)N1C=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004841817	0	40	-1.0	-60.83	336.69	3.71	-57.12
CC(C)OC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=N1	REAL250004841818	0	37	-1.0	-52.68	323.60	1.75	-50.93
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004841819	0	34	-1.0	-52.40	308.96	-0.42	-52.82
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004841820	0	36	-1.0	-58.38	310.23	3.11	-55.27
CCCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C	REAL250004841821	0	40	-1.0	-55.48	343.64	3.48	-52.00
CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)CC1	REAL250004841822	0	27	-1.0	-47.38	255.64	1.45	-45.93
CCCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC1	REAL250004841823	0	37	-1.0	-54.07	304.24	3.90	-50.17
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841824	0	30	-1.0	-52.28	270.67	2.03	-50.25
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=C1Cl	REAL250004841825	0	31	-1.0	-50.34	289.65	4.27	-46.07
CC1CCC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004841826	0	37	-1.0	-50.43	300.35	3.99	-46.44
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004841827	0	35	-1.0	-53.38	292.88	3.98	-49.40
CC1(S(=O)(=O)[N-]C(=O)CNC(=O)C2=CC=CC=C2)CC1	REAL250004841828	0	35	-1.0	-48.92	310.97	1.57	-47.35
CC1(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)CC1	REAL250004841829	0	30	-1.0	-53.29	272.01	1.96	-51.33
CC1(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)CC1	REAL250004841829	1	30	-1.0	-55.51	272.63	1.57	-53.94
CC1(S(=O)(=O)[N-]C(=O)CC2CCSCC2)CC1	REAL250004841830	0	35	-1.0	-48.23	296.32	3.68	-44.55
CCOC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)C	REAL250004841831	0	40	-1.0	-52.60	325.08	3.44	-49.16
CC1(S(=O)(=O)[N-]C(=O)CN2C=C(C3CC3)N=N2)CC1	REAL250004841832	0	34	-1.0	-57.77	302.55	1.97	-55.80
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841833	0	31	-1.0	-56.24	278.18	2.50	-53.74
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841834	0	33	-1.0	-47.41	288.41	2.08	-45.33
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841835	0	35	-1.0	-49.46	297.65	4.42	-45.04
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3SC=CC3=C2)CC1	REAL250004841836	0	31	-1.0	-53.29	291.11	4.54	-48.75
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)S2)CC1	REAL250004841837	0	32	-1.0	-54.21	297.09	4.42	-49.79
CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC(Cl)=C2)CC1	REAL250004841838	0	28	-1.0	-46.71	277.39	3.76	-42.95
CCC1CCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004841839	0	35	-1.0	-55.89	294.84	2.80	-53.09
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCC1	REAL250004841840	0	37	-1.0	-51.02	289.14	4.30	-46.72
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC1	REAL250004841841	0	40	-1.0	-51.53	312.93	4.76	-46.77
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1F	REAL250004841842	0	31	-1.0	-60.42	279.10	3.87	-56.55
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841843	0	33	-1.0	-56.49	284.28	2.61	-53.88
CC1(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)CC1	REAL250004841844	0	35	-1.0	-51.06	298.44	4.37	-46.69
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841845	0	35	-1.0	-50.77	310.78	2.79	-47.98
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=NN1CC(C)C	REAL250004841846	0	40	-1.0	-53.58	330.16	3.27	-50.31
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=C1	REAL250004841847	0	30	-1.0	-57.62	271.53	1.92	-55.70
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004841848	0	31	-1.0	-53.23	279.29	2.71	-50.52
CC1(S(=O)(=O)[N-]C(=O)CSCC(F)(F)F)CC1	REAL250004841849	0	28	-1.0	-49.49	280.05	2.53	-46.96
CCCC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)C	REAL250004841850	0	39	-1.0	-50.28	307.93	4.44	-45.84
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC(C)=C1F	REAL250004841851	0	34	-1.0	-50.50	301.21	4.51	-45.99
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841852	0	35	-1.0	-56.33	296.02	4.37	-51.96
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841853	0	31	-1.0	-50.36	286.99	4.30	-46.06
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841854	0	34	-1.0	-59.19	301.11	1.89	-57.30
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841855	0	31	-1.0	-58.56	279.25	0.98	-57.58
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004841856	0	34	-1.0	-48.98	303.20	0.83	-48.15
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004841857	0	43	-1.0	-51.08	334.68	5.04	-46.04
CN(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C(=O)C1CC1	REAL250004841858	0	35	-1.0	-59.25	304.95	2.35	-56.90
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841859	0	39	-1.0	-50.08	311.01	4.69	-45.39
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1Cl	REAL250004841860	0	31	-1.0	-55.43	285.50	4.23	-51.20
CC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCCC2)CC1	REAL250004841861	0	40	-1.0	-49.10	304.40	4.18	-44.92
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CC=C21	REAL250004841862	0	34	-1.0	-63.65	302.55	4.50	-59.15
CC1(S(=O)(=O)[N-]C(=O)C2SCCS2)CC1	REAL250004841863	0	27	-1.0	-52.58	261.47	2.51	-50.07
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCOCC1	REAL250004841864	0	38	-1.0	-49.76	304.04	2.07	-47.69
CN(CC(=O)[N-]S(=O)(=O)C1(C)CC1)CC1=CC=CC=C1	REAL250004841865	0	39	-1.0	-50.76	327.09	2.80	-47.96
C=CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004841866	0	38	-1.0	-49.21	325.98	5.55	-43.66
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1F	REAL250004841867	0	31	-1.0	-63.36	288.60	3.71	-59.65
CC1(S(=O)(=O)[N-]C(=O)C2CSCCS2)CC1	REAL250004841868	0	30	-1.0	-50.88	280.44	2.81	-48.07
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004841869	0	34	-1.0	-50.16	296.97	3.29	-46.87
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C(C)(C)C)=N1	REAL250004841870	0	40	-1.0	-52.21	327.60	3.11	-49.10
CSC(C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841871	0	31	-1.0	-51.68	277.17	2.56	-49.12
CCN(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004841872	0	39	-1.0	-52.12	324.03	4.81	-47.31
CC1=CN2C(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CN=C2C=C1	REAL250004841873	0	34	-1.0	-59.17	297.35	4.32	-54.85
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C(F)F)=N1	REAL250004841874	0	31	-1.0	-59.87	288.49	1.66	-58.21
COCCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004841875	0	35	-1.0	-52.13	303.19	1.81	-50.32
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=N1	REAL250004841876	0	33	-1.0	-53.95	296.67	0.99	-52.96
CC1(S(=O)(=O)[N-]C(=O)C2OCCC3=CC=CC=C32)CC1	REAL250004841877	0	36	-1.0	-56.47	300.78	4.51	-51.96
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841878	0	31	-1.0	-48.19	276.66	3.86	-44.33
CC(C)OC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004841879	0	37	-1.0	-55.29	324.26	1.64	-53.65
CCC(SC)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841880	0	31	-1.0	-48.44	278.50	2.64	-45.80
CC1(S(=O)(=O)[N-]C(=O)C2CCCC3=C2C=CS3)CC1	REAL250004841881	0	35	-1.0	-51.12	302.92	4.94	-46.18
CC(C)C1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004841882	0	33	-1.0	-51.73	304.57	2.33	-49.40
CC1(S(=O)(=O)[N-]C(=O)COC2(C)CCC2)CC1	REAL250004841883	0	35	-1.0	-54.32	293.80	2.80	-51.52
CCCCN1N=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C	REAL250004841884	0	40	-1.0	-53.02	338.99	3.72	-49.30
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)O2)CC1	REAL250004841885	0	29	-1.0	-49.12	275.30	-2.07	-51.19
CC1=C2NC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CC2=CC=C1	REAL250004841886	0	35	-1.0	-53.19	308.74	3.55	-49.64
CCC(=O)N1CCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004841887	0	38	-1.0	-56.72	320.66	2.11	-54.61
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004841888	0	36	-1.0	-51.46	309.33	3.22	-48.24
CC1=C(C2CC2C(=O)[N-]S(=O)(=O)C2(C)CC2)SC=C1	REAL250004841889	0	35	-1.0	-51.49	316.31	4.85	-46.64
CC1(S(=O)(=O)[N-]C(=O)CC2CCC(C)(C)CC2)CC1	REAL250004841890	0	43	-1.0	-50.64	330.43	4.89	-45.75
CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841891	0	31	-1.0	-48.50	286.98	4.31	-44.19
CC(CCC(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004841892	0	40	-1.0	-51.25	333.80	5.69	-45.56
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2OC(=O)N3)CC1	REAL250004841893	0	31	-1.0	-65.91	285.53	1.16	-64.75
CCOC(=O)NCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841894	0	38	-1.0	-50.26	331.60	0.22	-50.04
CC1(S(=O)(=O)[N-]C(=O)CC2CCCCC2(C)C)CC1	REAL250004841895	0	43	-1.0	-51.25	323.18	4.62	-46.63
CC1(S(=O)(=O)[N-]C(=O)CC2CSCCS2)CC1	REAL250004841896	0	33	-1.0	-50.97	299.00	3.59	-47.38
CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCCN3N=C2)CC1	REAL250004841897	0	35	-1.0	-55.45	297.67	2.47	-52.98
CC1=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C(C)S1	REAL250004841898	0	30	-1.0	-56.76	278.94	1.46	-55.30
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)SC=N1	REAL250004841899	0	30	-1.0	-51.04	278.89	1.53	-49.51
CCCC1CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCO1	REAL250004841900	0	41	-1.0	-50.58	327.22	3.13	-47.45
CC1(S(=O)(=O)[N-]C(=O)CCCC2=CSC=C2)CC1	REAL250004841901	0	34	-1.0	-50.36	309.50	4.27	-46.09
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841902	0	33	-1.0	-65.35	295.49	3.58	-61.77
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841903	0	33	-1.0	-53.22	295.47	3.59	-49.63
CCC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841904	0	36	-1.0	-55.17	317.28	4.46	-50.71
CC(=O)CCCCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841905	0	41	-1.0	-53.66	347.30	4.57	-49.09
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(F)=C1	REAL250004841906	0	33	-1.0	-60.18	301.49	3.72	-56.46
CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)CC1	REAL250004841907	0	35	-1.0	-53.83	285.22	3.59	-50.24
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841908	0	34	-1.0	-53.03	299.28	3.03	-50.00
CN1C=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004841909	0	30	-1.0	-67.08	281.89	2.24	-64.84
COC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004841910	0	32	-1.0	-47.22	300.68	0.03	-47.19
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C3CC3)=C2)CC1	REAL250004841911	0	34	-1.0	-51.90	299.18	3.43	-48.47
CO[C@@H](C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004841912	0	35	-1.0	-55.37	308.77	3.81	-51.56
CC1(S(=O)(=O)[N-]C(=O)C2(CC3=CC=CC=C3)CC2)CC1	REAL250004841913	0	38	-1.0	-53.55	330.43	5.48	-48.07
CC1(S(=O)(=O)[N-]C(=O)C2CCCCS2)CC1	REAL250004841914	0	32	-1.0	-53.45	279.55	3.06	-50.39
CC(=O)N[C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841915	0	40	-1.0	-47.54	324.12	1.17	-46.37
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841916	0	42	-1.0	-49.55	338.40	5.04	-44.51
CN(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCSC1	REAL250004841917	0	37	-1.0	-48.87	309.45	1.50	-47.37
C[N@H+](CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCSC1	REAL250004841917	1	38	0.0	-41.24	311.54	3.71	-37.53
C[N@@H+](CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCSC1	REAL250004841917	1	38	0.0	-42.54	311.53	3.69	-38.85
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841918	0	34	-1.0	-50.80	307.06	3.51	-47.29
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)=C1	REAL250004841919	0	40	-1.0	-52.49	332.13	5.44	-47.05
COCCCOCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841920	0	35	-1.0	-54.08	306.36	0.86	-53.22
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841921	0	42	-1.0	-49.30	332.29	5.49	-43.81
CC1=CC=C(CC(C)C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004841922	0	40	-1.0	-50.60	335.85	5.70	-44.90
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=N2)CC1	REAL250004841923	0	27	-1.0	-54.17	266.95	1.70	-52.47
CC1CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC1=O	REAL250004841924	0	36	-1.0	-49.93	301.12	3.08	-46.85
CC1(S(=O)(=O)[N-]C(=O)C2=NN(C(F)F)C=C2)CC1	REAL250004841925	0	28	-1.0	-53.82	271.42	1.05	-52.77
C=CCCOCCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841926	0	41	-1.0	-49.29	349.44	3.72	-45.57
CCC(C)N1N=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1C	REAL250004841927	0	40	-1.0	-62.25	337.85	3.52	-58.73
CC1(S(=O)(=O)[N-]C(=O)C(F)CC2=CC=CC=C2)CC1	REAL250004841928	0	34	-1.0	-50.09	304.50	4.59	-45.50
COCCCC(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841929	0	37	-1.0	-49.55	310.45	1.90	-47.65
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CC2=C[NH+]=CN21	REAL250004841930	0	35	0.0	-63.21	304.52	5.23	-57.98
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CC2=CN=CN21	REAL250004841930	1	34	-1.0	-51.13	301.11	4.71	-46.42
CN1N=NN=C1SCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841931	0	30	-1.0	-46.83	289.84	0.35	-46.48
CC1(S(=O)(=O)[N-]C(=O)CN2CCC3=CC=CC=C32)CC1	REAL250004841932	0	37	-1.0	-53.02	314.66	3.23	-49.79
CN(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004841933	0	36	-1.0	-52.81	307.17	4.00	-48.81
CSC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=N1	REAL250004841934	0	31	-1.0	-51.96	292.90	2.55	-49.41
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1CC	REAL250004841935	0	40	-1.0	-56.34	331.21	5.73	-50.61
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=CC(C)=C1	REAL250004841936	0	40	-1.0	-50.70	340.84	5.88	-44.82
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841937	0	34	-1.0	-59.08	300.85	1.59	-57.49
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC(=O)N1	REAL250004841938	0	31	-1.0	-58.95	280.40	0.67	-58.28
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CN=C1	REAL250004841939	0	36	-1.0	-53.57	304.10	2.83	-50.74
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841940	0	42	-1.0	-50.47	330.15	4.81	-45.66
CC1(S(=O)(=O)[N-]C(=O)CCCC(F)(F)F)CC1	REAL250004841941	0	30	-1.0	-49.94	277.74	2.70	-47.24
CCCC(=CC(=O)[N-]S(=O)(=O)C1(C)CC1)CCC	REAL250004841942	0	40	-1.0	-51.40	329.38	5.05	-46.35
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NC=CN=C3C=C2)CC1	REAL250004841943	0	32	-1.0	-56.93	290.28	1.61	-55.32
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841944	0	36	-1.0	-51.38	300.42	2.92	-48.46
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3N=S=NC3=C2)CC1	REAL250004841945	0	29	-1.0	-51.59	278.37	1.52	-50.07
CC1(S(=O)(=O)[N-]C(=O)C=C2CCSCC2)CC1	REAL250004841946	0	33	-1.0	-49.36	287.64	3.54	-45.82
CSC(C)CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841947	0	34	-1.0	-51.16	299.08	3.32	-47.84
COC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1C	REAL250004841948	0	38	-1.0	-53.86	327.74	4.08	-49.78
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(=O)N1	REAL250004841949	0	34	-1.0	-67.77	294.64	1.65	-66.12
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)=N1	REAL250004841950	0	32	-1.0	-46.90	282.45	1.73	-45.17
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004841951	0	30	-1.0	-52.25	271.34	-0.91	-53.16
CN1C=NN(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C1=O	REAL250004841952	0	31	-1.0	-64.11	285.22	2.22	-61.89
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841953	0	37	-1.0	-51.99	310.71	4.79	-47.20
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2CC#N)CC1	REAL250004841954	0	35	-1.0	-48.76	313.15	4.62	-44.14
C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841955	0	35	-1.0	-64.92	312.35	3.18	-61.74
CC1(S(=O)(=O)[N-]C(=O)C(CC#N)C2=CC=CC=C2)CC1	REAL250004841956	0	35	-1.0	-46.13	313.31	4.67	-41.46
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841957	0	34	-1.0	-55.12	298.26	2.15	-52.97
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=NN1C(C)C	REAL250004841958	0	37	-1.0	-53.97	316.59	2.88	-51.09
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841959	0	24	-1.0	-43.27	248.44	1.94	-41.33
CC1=CC(C=CC(=O)[N-]S(=O)(=O)C2(C)CC2)=CC(C)=C1	REAL250004841960	0	38	-1.0	-53.62	329.36	5.59	-48.03
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841961	0	35	-1.0	-60.86	307.50	1.03	-59.83
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CN=C2)CC1	REAL250004841962	0	33	-1.0	-49.91	292.85	2.78	-47.13
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=NC=CC=C23)CC1	REAL250004841963	0	33	-1.0	-54.38	290.00	3.47	-50.91
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CN=C3C=C2)CC1	REAL250004841964	0	33	-1.0	-54.42	295.36	3.54	-50.88
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841965	0	36	-1.0	-57.25	310.56	3.68	-53.57
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1F	REAL250004841966	0	32	-1.0	-62.74	288.09	2.54	-60.20
CC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)(C)C2)CC1	REAL250004841967	0	40	-1.0	-52.23	312.76	4.19	-48.04
CC1(S(=O)(=O)[N-]C(=O)C2=CN3C(=O)NN=C3C=C2)CC1	REAL250004841968	0	31	-1.0	-51.33	286.49	1.53	-49.80
CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CC(F)=C2)CC1	REAL250004841969	0	33	-1.0	-47.04	299.28	2.84	-44.20
CC1(S(=O)(=O)[N-]C(=O)C2CCC3CCCCC3C2)CC1	REAL250004841970	0	44	-1.0	-51.74	340.58	5.64	-46.10
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)C(F)=C2)CC1	REAL250004841971	0	28	-1.0	-47.85	276.82	3.75	-44.10
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CN=CN3C=C2)CC1	REAL250004841972	0	31	-1.0	-54.75	281.51	4.58	-50.17
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C[NH+]=CN3C=C2)CC1	REAL250004841972	1	32	0.0	-67.07	284.94	5.07	-62.00
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841973	0	32	-1.0	-46.67	286.67	-1.23	-47.90
CC(C)(C)SCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841974	0	40	-1.0	-51.23	339.18	4.76	-46.47
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=CC=CC=C32)CC1	REAL250004841975	0	33	-1.0	-53.78	290.37	3.48	-50.30
CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC3=CC=CC=C32)CC1	REAL250004841976	0	33	-1.0	-58.67	290.93	3.62	-55.05
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)=C1CCCC1	REAL250004841977	0	35	-1.0	-54.74	289.95	4.12	-50.62
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=C2)CC1	REAL250004841978	0	33	-1.0	-48.92	292.89	2.79	-46.13
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)CC1	REAL250004841979	0	33	-1.0	-53.04	292.21	2.79	-50.25
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CC2=N1	REAL250004841980	0	33	-1.0	-55.74	300.18	2.26	-53.48
C=C(C)C(CC(=O)[N-]S(=O)(=O)C1(C)CC1)OCC	REAL250004841981	0	38	-1.0	-52.22	324.52	3.47	-48.75
CC1(S(=O)(=O)[N-]C(=O)C(C2=CC=CC=C2)C2CC2)CC1	REAL250004841982	0	38	-1.0	-52.68	326.06	5.78	-46.90
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004841983	0	39	-1.0	-50.65	303.45	3.73	-46.92
CC1=C(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)C=NN1C	REAL250004841984	0	37	-1.0	-52.18	318.57	2.76	-49.42
COC1CCC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004841985	0	41	-1.0	-51.17	326.84	3.14	-48.03
CC1CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCO1	REAL250004841986	0	35	-1.0	-49.94	284.95	1.54	-48.40
CC1=C(C=CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=NN1C	REAL250004841987	0	35	-1.0	-56.57	308.38	2.55	-54.02
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CN=C21	REAL250004841988	0	33	-1.0	-58.19	297.62	3.67	-54.52
CCC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=C(F)C=C1	REAL250004841989	0	37	-1.0	-47.69	312.87	5.47	-42.22
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004841990	0	35	-1.0	-54.06	312.59	4.06	-50.00
CC1(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)CC1	REAL250004841991	0	28	-1.0	-49.60	261.66	1.78	-47.82
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=N1	REAL250004841992	0	35	-1.0	-53.08	303.10	2.96	-50.12
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3N=CNC3=N2)CC1	REAL250004841993	0	30	-1.0	-58.31	275.66	1.95	-56.36
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3N=CN=C3N2)CC1	REAL250004841993	1	30	-1.0	-45.43	274.66	2.15	-43.28
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NNN=C3N=C2)CC1	REAL250004841994	0	29	-1.0	-47.45	269.13	-0.26	-47.71
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004841995	0	34	-1.0	-54.04	308.27	4.26	-49.78
COC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004841996	0	33	-1.0	-52.24	304.17	2.03	-50.21
CC1(S(=O)(=O)[N-]C(=O)CCC(=O)C2=CC=CN=C2)CC1	REAL250004841997	0	35	-1.0	-50.49	313.25	2.62	-47.87
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=C1	REAL250004841998	0	35	-1.0	-59.10	301.20	1.64	-57.46
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=C1C	REAL250004841999	0	35	-1.0	-55.18	299.99	1.12	-54.06
CC1(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)CC1	REAL250004842000	0	33	-1.0	-49.26	279.39	1.44	-47.82
CC1(S(=O)(=O)[N-]C(=O)C2=C3SC=CC3=CC=C2)CC1	REAL250004842001	0	31	-1.0	-58.90	288.72	4.51	-54.39
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC([N+](=O)[O-])=C2)CC1	REAL250004842002	0	33	-1.0	-51.04	304.84	4.42	-46.62
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004842003	0	37	-1.0	-50.78	319.51	5.19	-45.59
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842004	0	31	-1.0	-49.75	279.19	2.49	-47.26
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)OC(C2CC2)=N1	REAL250004842005	0	34	-1.0	-52.59	302.80	0.68	-51.91
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C3COCC3=C2)CC1	REAL250004842006	0	36	-1.0	-51.44	312.59	3.05	-48.39
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842007	0	42	-1.0	-50.92	332.01	4.52	-46.40
CN1N=NC2=CC=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=C21	REAL250004842008	0	33	-1.0	-50.03	297.27	1.75	-48.28
CC1(S(=O)(=O)[N-]C(=O)CC2CCOC(C)(C)C2)CC1	REAL250004842009	0	41	-1.0	-49.20	322.27	2.75	-46.45
CC1(S(=O)(=O)[N-]C(=O)CNC(=O)C2=CC=CO2)CC1	REAL250004842010	0	32	-1.0	-49.67	295.20	-0.43	-50.10
CC1(S(=O)(=O)[N-]C(=O)CN2CCOCC2)CC1	REAL250004842011	0	34	-1.0	-49.64	283.08	-1.29	-50.93
CCC(C(=O)[N-]S(=O)(=O)C1(C)CC1)[NH+](CC)CC	REAL250004842012	0	42	0.0	-36.50	318.45	3.77	-32.73
CC1(S(=O)(=O)[N-]C(=O)C2=COC(C(N)=O)=C2)CC1	REAL250004842013	0	29	-1.0	-56.73	275.14	-2.09	-58.82
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(C#N)C3)C2)CC1	REAL250004842014	0	36	-1.0	-57.68	311.71	4.19	-53.49
CCC1CC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)CCO1	REAL250004842015	0	41	-1.0	-48.74	329.49	3.19	-45.55
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C=CNC3=N2)CC1	REAL250004842016	0	31	-1.0	-60.59	281.31	2.34	-58.25
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCCC2)CC1	REAL250004842017	0	40	-1.0	-48.00	294.51	4.50	-43.50
CC1(S(=O)(=O)[N-]C(=O)C2=CC(=O)NC(Cl)=C2)CC1	REAL250004842018	0	28	-1.0	-49.62	275.99	0.49	-49.13
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842019	0	27	-1.0	-46.79	256.34	1.30	-45.49
COC(=O)C1=NOC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842020	0	30	-1.0	-44.63	288.14	1.10	-43.53
CCC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=NN1C	REAL250004842021	0	34	-1.0	-61.69	299.46	2.06	-59.63
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NC=CN=C3N=C2)CC1	REAL250004842022	0	31	-1.0	-55.15	285.41	0.67	-54.48
CN1CCOCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842023	0	34	-1.0	-49.99	283.27	-1.54	-51.53
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN3C(=O)NN=C23)CC1	REAL250004842024	0	31	-1.0	-53.83	285.84	1.66	-52.17
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)CC1	REAL250004842025	0	35	-1.0	-53.91	284.85	1.42	-52.49
C#CCCCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842026	0	35	-1.0	-51.21	308.39	4.40	-46.81
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004842027	0	40	-1.0	-51.94	313.42	4.29	-47.65
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)CC1	REAL250004842028	0	37	-1.0	-51.60	300.85	3.79	-47.81
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004842029	0	34	-1.0	-52.70	301.67	2.50	-50.20
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C2CC2)CC1	REAL250004842030	0	34	-1.0	-52.85	296.19	3.66	-49.19
C[C@H](C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004842031	0	34	-1.0	-51.70	293.55	4.28	-47.42
C[C@@H](C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004842032	0	34	-1.0	-51.75	293.52	4.27	-47.48
CCC1CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCO1	REAL250004842033	0	38	-1.0	-50.32	305.72	2.36	-47.96
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004842034	0	37	-1.0	-52.56	317.01	3.31	-49.25
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842035	0	37	-1.0	-51.36	313.91	2.32	-49.04
CC1=NN(C(C)(C)C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842036	0	40	-1.0	-55.35	336.63	3.43	-51.92
CC(C)OC1=CN=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004842037	0	36	-1.0	-50.33	319.05	-0.25	-50.58
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842038	0	32	-1.0	-52.11	280.98	1.13	-50.98
C=CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC1	REAL250004842039	0	35	-1.0	-50.73	286.82	4.26	-46.47
CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCOC3=C2)CC1	REAL250004842040	0	33	-1.0	-59.51	291.27	-0.11	-59.62
CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C3C2)CC1	REAL250004842041	0	35	-1.0	-51.46	298.96	4.82	-46.64
COC1(CC(=O)[N-]S(=O)(=O)C2(C)CC2)CCC1	REAL250004842042	0	35	-1.0	-53.31	289.83	1.75	-51.56
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842043	0	35	-1.0	-53.15	283.00	2.30	-50.85
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842044	0	38	-1.0	-60.16	312.60	2.98	-57.18
CC1=CSC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1Cl	REAL250004842045	0	28	-1.0	-53.08	279.02	3.20	-49.88
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CCC3)C=C2)CC1	REAL250004842046	0	38	-1.0	-54.37	319.96	5.77	-48.60
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)CC1	REAL250004842047	0	33	-1.0	-53.04	292.21	2.79	-50.25
CC1(S(=O)(=O)[N-]C(=O)C2=CC(Cl)=CS2)CC1	REAL250004842048	0	25	-1.0	-49.82	262.30	2.62	-47.20
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=N2)CC1	REAL250004842049	0	32	-1.0	-50.47	287.18	2.58	-47.89
CCCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842050	0	37	-1.0	-64.48	320.94	3.40	-61.08
CC1=CN2C=CN=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C2=N1	REAL250004842051	0	33	-1.0	-69.30	298.57	2.59	-66.71
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)CC1	REAL250004842052	0	37	-1.0	-51.81	292.14	3.62	-48.19
CC1(S(=O)(=O)[N-]C(=O)C2=CSC(Cl)=C2)CC1	REAL250004842053	0	25	-1.0	-50.59	262.44	2.66	-47.93
CC1(S(=O)(=O)[N-]C(=O)CCCCC2=NNN=C2)CC1	REAL250004842054	0	36	-1.0	-51.31	314.81	1.18	-50.13
CC1(S(=O)(=O)[N-]C(=O)CCCCC2=CNN=N2)CC1	REAL250004842054	1	36	-1.0	-55.62	314.91	1.26	-54.36
COC1CCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842055	0	38	-1.0	-49.43	311.23	2.33	-47.10
CCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842056	0	45	-1.0	-52.07	351.70	5.27	-46.80
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004842057	0	34	-1.0	-52.88	300.97	2.41	-50.47
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004842058	0	34	-1.0	-53.50	298.81	2.25	-51.25
CC1(S(=O)(=O)[N-]C(=O)C2CCCC(C(N)=O)C2)CC1	REAL250004842059	0	38	-1.0	-62.86	308.00	-0.17	-63.03
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842060	0	37	-1.0	-51.80	312.29	4.89	-46.91
CC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2CCCCC3)CC1	REAL250004842061	0	37	-1.0	-57.44	305.85	3.49	-53.95
CC(=O)[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C1(C)C	REAL250004842062	0	39	-1.0	-59.53	316.41	3.64	-55.89
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842063	0	35	-1.0	-61.04	302.97	4.24	-56.80
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)CC1	REAL250004842064	0	30	-1.0	-54.81	271.67	2.17	-52.64
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CC(F)=C3O2)CC1	REAL250004842065	0	31	-1.0	-55.92	290.14	3.51	-52.41
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004842066	0	32	-1.0	-50.91	284.64	0.57	-50.34
COCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842067	0	35	-1.0	-49.18	305.55	1.10	-48.08
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842068	0	38	-1.0	-53.57	313.32	2.31	-51.26
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842069	0	40	-1.0	-51.13	317.85	4.58	-46.55
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842070	0	37	-1.0	-51.67	295.48	3.78	-47.89
COCCN1C=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842071	0	35	-1.0	-59.26	313.08	0.75	-58.51
COC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=NN1C	REAL250004842072	0	32	-1.0	-58.69	281.83	-0.83	-59.52
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842073	0	31	-1.0	-50.24	271.88	2.06	-48.18
CN1N=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842074	0	30	-1.0	-43.89	280.57	2.89	-41.00
CC1(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)CC1	REAL250004842075	0	35	-1.0	-54.51	285.22	3.96	-50.55
CC1(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)CC1	REAL250004842076	0	30	-1.0	-48.65	272.83	0.51	-48.14
CCCCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)=N1	REAL250004842077	0	40	-1.0	-54.18	341.29	3.83	-50.35
CN1N=C2C=CC=CC2=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842078	0	34	-1.0	-54.35	295.05	3.43	-50.92
CN1CCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1=O	REAL250004842079	0	32	-1.0	-57.48	278.62	0.72	-56.76
COC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCCC1	REAL250004842080	0	38	-1.0	-49.92	290.63	4.00	-45.92
CC1(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)CC1	REAL250004842081	0	37	-1.0	-52.35	295.51	3.62	-48.73
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842082	0	38	-1.0	-55.35	305.22	3.16	-52.19
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=NC=CN3N=C2)CC1	REAL250004842083	0	30	-1.0	-54.76	276.11	1.01	-53.75
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)OC(CC2CC2)=N1	REAL250004842084	0	37	-1.0	-51.71	324.44	1.40	-50.31
CCOC1CC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004842085	0	38	-1.0	-54.32	319.64	2.78	-51.54
CC1(S(=O)(=O)[N-]C(=O)C2=NNC3=C2CCCCC3)CC1	REAL250004842086	0	38	-1.0	-60.43	309.60	2.31	-58.12
CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCCCC3=NN2)CC1	REAL250004842086	1	38	-1.0	-50.77	309.62	2.29	-48.48
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842087	0	43	0.0	-39.65	333.48	4.46	-35.19
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842087	1	43	0.0	-40.39	325.27	4.23	-36.16
CCCN1CCCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842087	1	42	-1.0	-53.40	328.09	2.06	-51.34
CC1(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)CC1	REAL250004842088	0	32	-1.0	-48.06	276.75	-1.14	-49.20
C=CCC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004842089	0	38	-1.0	-51.71	326.44	5.52	-46.19
COC1=NC=C(C=CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004842090	0	34	-1.0	-50.89	308.46	-1.00	-51.89
COCC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842091	0	38	-1.0	-51.58	331.68	3.47	-48.11
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842092	0	34	-1.0	-48.49	298.29	2.11	-46.38
CCC1=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CO1	REAL250004842093	0	30	-1.0	-54.94	274.97	-0.90	-55.84
CCOC1=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CO1	REAL250004842094	0	31	-1.0	-52.96	286.28	-2.49	-55.45
CC1(S(=O)(=O)[N-]C(=O)C2CCCCS2(=O)=O)CC1	REAL250004842095	0	34	-1.0	-65.87	298.21	-0.61	-66.48
C[C@H](OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842096	0	38	-1.0	-55.04	331.31	4.74	-50.30
CC1(S(=O)(=O)[N-]C(=O)C2=CC(=O)NC(C3CC3)=C2)CC1	REAL250004842097	0	35	-1.0	-56.73	308.88	2.32	-54.41
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC(Cl)=N1	REAL250004842098	0	30	-1.0	-47.35	287.89	2.43	-44.92
CC1(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)CC1	REAL250004842099	0	35	-1.0	-52.29	288.76	3.90	-48.39
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2C#N)CC1	REAL250004842100	0	29	-1.0	-60.08	277.49	3.43	-56.65
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842101	0	45	0.0	-40.25	355.92	5.22	-35.03
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842101	1	45	0.0	-40.22	355.93	5.22	-35.00
CCCCCCN(C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842101	1	44	-1.0	-49.63	354.08	2.96	-46.67
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842102	0	38	-1.0	-62.16	315.97	3.14	-59.02
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842103	0	37	-1.0	-51.06	300.70	3.96	-47.10
CC1(S(=O)(=O)[N-]C(=O)CCC(=O)C2=CC=CC=N2)CC1	REAL250004842104	0	35	-1.0	-54.41	314.73	2.74	-51.67
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=C1	REAL250004842105	0	34	-1.0	-51.71	293.54	4.27	-47.44
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004842106	0	33	-1.0	-50.03	298.91	-1.17	-51.20
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C(Cl)=C2)CC1	REAL250004842107	0	29	-1.0	-46.80	290.42	3.98	-42.82
CCC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CN(C)C1=O	REAL250004842108	0	37	-1.0	-48.71	320.89	3.41	-45.30
CC1(S(=O)(=O)[N-]C(=O)CC2CC2(Cl)Cl)CC1	REAL250004842109	0	28	-1.0	-49.30	278.99	3.32	-45.98
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842110	0	33	-1.0	-58.92	293.19	2.54	-56.38
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(C=N2)CCCC3)CC1	REAL250004842111	0	37	-1.0	-58.35	312.82	3.75	-54.60
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842112	0	32	-1.0	-50.85	288.70	4.02	-46.83
CC1(S(=O)(=O)[N-]C(=O)C2CCCC(F)(F)C2)CC1	REAL250004842113	0	34	-1.0	-49.30	289.90	3.43	-45.87
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1C#N	REAL250004842114	0	32	-1.0	-52.94	294.21	4.06	-48.88
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=CN=C21	REAL250004842115	0	32	-1.0	-63.64	292.22	0.97	-62.67
CCOCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842116	0	35	-1.0	-54.78	298.58	2.94	-51.84
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004842117	0	35	-1.0	-55.38	291.47	2.72	-52.66
CC1(S(=O)(=O)[N-]C(=O)COC2=CSC=C2)CC1	REAL250004842118	0	29	-1.0	-52.30	276.35	2.52	-49.78
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842119	0	40	-1.0	-50.24	306.78	4.27	-45.97
CC1(S(=O)(=O)[N-]C(=O)C2CC2C2=CC=CC(F)=C2)CC1	REAL250004842120	0	35	-1.0	-53.66	303.03	5.02	-48.64
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842121	0	39	-1.0	-52.63	308.70	3.70	-48.93
CC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCCCC2)CC1	REAL250004842122	0	37	-1.0	-55.68	301.56	4.02	-51.66
CC1(S(=O)(=O)[N-]C(=O)C2CC[NH+](C3CC3)CC2)CC1	REAL250004842123	0	41	0.0	-57.25	322.56	4.35	-52.90
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)CC1	REAL250004842124	0	28	-1.0	-53.47	261.63	2.50	-50.97
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(Cl)S2)CC1	REAL250004842125	0	28	-1.0	-46.79	283.89	3.48	-43.31
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C2CC2)=N1	REAL250004842126	0	36	-1.0	-48.85	313.31	3.40	-45.45
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842127	0	31	-1.0	-51.07	284.13	4.22	-46.85
CC1(S(=O)(=O)[N-]C(=O)C2CCCOCC2)CC1	REAL250004842128	0	35	-1.0	-49.89	281.37	1.43	-48.46
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842129	0	30	-1.0	-57.72	281.06	1.46	-56.26
CN1C=C2C(=N1)CCCC2C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842130	0	38	-1.0	-53.41	313.64	3.29	-50.12
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C(C#N)O1	REAL250004842131	0	29	-1.0	-44.52	275.68	2.38	-42.14
CC1(S(=O)(=O)[N-]C(=O)CC2CCC(F)(F)C2)CC1	REAL250004842132	0	34	-1.0	-46.62	292.44	3.55	-43.07
CC1(S(=O)(=O)[N-]C(=O)CCCC2CCOCC2)CC1	REAL250004842133	0	41	-1.0	-49.96	331.44	3.12	-46.84
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C3CCC3)=C2)CC1	REAL250004842134	0	38	-1.0	-56.14	319.96	5.75	-50.39
COC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CN(C)N=C1	REAL250004842135	0	35	-1.0	-57.64	312.40	1.55	-56.09
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=C1C	REAL250004842136	0	36	-1.0	-50.75	311.30	4.26	-46.49
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC(F)F)CC1	REAL250004842137	0	31	-1.0	-45.63	285.02	2.32	-43.31
CC1(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)C2)CC1	REAL250004842138	0	31	-1.0	-49.03	272.90	2.82	-46.21
CC1=NC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=C(C)S1	REAL250004842139	0	33	-1.0	-54.68	302.10	2.12	-52.56
CC1=CSC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842140	0	33	-1.0	-50.48	304.61	2.26	-48.22
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1(C)CC1)[NH+](C)C	REAL250004842141	0	39	0.0	-42.59	302.80	3.54	-39.05
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1(C)CC1)N(C)C	REAL250004842141	1	38	-1.0	-50.39	298.37	1.18	-49.21
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=NC=C3N=C2)CC1	REAL250004842142	0	32	-1.0	-48.52	290.46	1.79	-46.73
CC(C)C(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CN=C1	REAL250004842143	0	39	-1.0	-52.39	319.89	4.10	-48.29
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CO1	REAL250004842144	0	31	-1.0	-53.91	276.47	2.62	-51.29
CC1C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1C1=CC=CC=C1	REAL250004842145	0	38	-1.0	-52.74	321.99	5.63	-47.11
CC(C)(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C(F)(F)F	REAL250004842146	0	33	-1.0	-42.10	284.75	2.81	-39.29
CC1(S(=O)(=O)[N-]C(=O)C2=NN(CC(F)F)C=C2)CC1	REAL250004842147	0	31	-1.0	-62.36	291.31	2.01	-60.35
CC1(S(=O)(=O)[N-]C(=O)C2=COC(C3CCC3)=N2)CC1	REAL250004842148	0	34	-1.0	-55.06	299.69	0.40	-54.66
CC1(S(=O)(=O)[N-]C(=O)CC2CCCOC2)CC1	REAL250004842149	0	35	-1.0	-51.75	287.45	1.63	-50.12
CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CC=N2)CC1	REAL250004842150	0	32	-1.0	-51.42	287.00	0.92	-50.50
CN1N=CC2=C1CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)CC2	REAL250004842151	0	38	-1.0	-49.95	318.06	3.10	-46.85
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2=CC=CC(F)=C2)CC1	REAL250004842152	0	35	-1.0	-53.70	310.95	5.19	-48.51
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CN1C	REAL250004842153	0	32	-1.0	-59.94	278.60	3.12	-56.82
CC1=NC2=CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CC=C2O1	REAL250004842154	0	33	-1.0	-56.47	297.83	0.83	-55.64
CC1=NC2=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=CC=C2O1	REAL250004842155	0	33	-1.0	-66.77	297.43	1.05	-65.72
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCOCC1	REAL250004842156	0	41	-1.0	-50.54	316.37	2.33	-48.21
CC1COCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842157	0	35	-1.0	-48.28	279.77	1.62	-46.66
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCCC(C3)C2)CC1	REAL250004842158	0	41	-1.0	-52.75	313.26	4.69	-48.06
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=NS1	REAL250004842159	0	27	-1.0	-55.40	261.19	1.33	-54.07
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CO1	REAL250004842160	0	34	-1.0	-54.68	296.46	3.24	-51.44
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842161	0	33	-1.0	-52.20	292.16	2.79	-49.41
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)N=C2)CC1	REAL250004842162	0	27	-1.0	-46.24	266.08	1.81	-44.43
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842163	0	36	-1.0	-57.87	306.74	3.59	-54.28
CC1(S(=O)(=O)[N-]C(=O)C2=COC(C3CC3)=N2)CC1	REAL250004842164	0	31	-1.0	-55.31	284.95	-0.08	-55.39
CSC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC1	REAL250004842165	0	32	-1.0	-49.91	285.78	3.13	-46.78
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004842166	0	30	-1.0	-48.85	282.64	1.75	-47.10
CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)C3=CC=CC=C32)CC1	REAL250004842167	0	34	-1.0	-50.41	301.52	3.85	-46.56
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004842168	0	34	-1.0	-60.87	302.25	3.03	-57.84
CC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)C3=CC=CN32)CC1	REAL250004842169	0	35	-1.0	-46.24	301.21	3.58	-42.66
CC1(S(=O)(=O)[N-]C(=O)CCOCC(F)F)CC1	REAL250004842170	0	31	-1.0	-50.16	285.15	1.13	-49.03
CC1(S(=O)(=O)[N-]C(=O)C(F)CC2CCCCC2)CC1	REAL250004842171	0	40	-1.0	-49.07	323.15	4.73	-44.34
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842172	0	36	-1.0	-47.43	298.49	2.93	-44.50
COC1CCCC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004842173	0	41	-1.0	-54.03	326.84	3.14	-50.89
CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=C(F)C=C32)CC1	REAL250004842174	0	32	-1.0	-50.51	288.10	4.37	-46.14
CC1(S(=O)(=O)[N-]C(=O)CC2OCCCO2)CC1	REAL250004842175	0	33	-1.0	-52.08	281.93	1.11	-50.97
CC(C)CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842176	0	40	-1.0	-54.33	327.62	5.69	-48.64
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=N1	REAL250004842177	0	30	-1.0	-51.29	271.02	2.01	-49.28
CCOC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842178	0	37	-1.0	-59.77	322.71	2.51	-57.26
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C(F)F	REAL250004842179	0	30	-1.0	-46.81	266.66	2.15	-44.66
CC(C)(C)N1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=N1	REAL250004842180	0	36	-1.0	-54.99	313.79	1.32	-53.67
CC1CCC(OCC(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842181	0	41	-1.0	-54.87	331.85	4.35	-50.52
CN1N=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C#N	REAL250004842182	0	29	-1.0	-52.13	277.00	0.95	-51.18
COC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCC1	REAL250004842183	0	35	-1.0	-50.77	286.11	1.61	-49.16
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842184	0	33	-1.0	-58.78	295.31	4.00	-54.78
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842185	0	34	-1.0	-63.88	299.03	2.31	-61.57
CN1C=C(C(=O)CCC(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004842186	0	36	-1.0	-52.82	323.26	2.25	-50.57
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842187	0	37	-1.0	-52.38	306.83	2.78	-49.60
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C(N)=O)C=C2)CC1	REAL250004842188	0	35	-1.0	-53.43	311.16	0.54	-52.89
CC(C)(C)OC(=O)CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842189	0	39	-1.0	-47.88	326.99	3.59	-44.29
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842190	0	30	-1.0	-49.99	277.11	-2.10	-52.09
CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)OC=C2)CC1	REAL250004842191	0	25	-1.0	-52.51	251.65	1.64	-50.87
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(Cl)=C1	REAL250004842192	0	31	-1.0	-54.59	288.17	4.32	-50.27
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)N=C1	REAL250004842193	0	34	-1.0	-56.20	299.64	1.40	-54.80
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842194	0	40	0.0	-68.69	332.60	5.09	-63.60
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3OC(=O)NC3=C2)CC1	REAL250004842195	0	31	-1.0	-48.27	286.00	0.68	-47.59
CCOC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCC1	REAL250004842196	0	38	-1.0	-52.09	308.04	2.55	-49.54
CC1(S(=O)(=O)[N-]C(=O)C2=C(CC(N)=O)OC=C2)CC1	REAL250004842197	0	32	-1.0	-60.20	292.75	-1.32	-61.52
CC[C@H](C)[C@H](NC(C)=O)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842198	0	40	-1.0	-48.72	324.89	1.28	-47.44
CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCC3=CO2)CC1	REAL250004842199	0	32	-1.0	-57.70	282.08	2.99	-54.71
CC1(S(=O)(=O)[N-]C(=O)C2=C3CCOCC3=CO2)CC1	REAL250004842200	0	33	-1.0	-56.39	288.61	1.10	-55.29
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842201	0	35	-1.0	-48.43	293.58	1.68	-46.75
CC1=CN=C(COCC(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004842202	0	34	-1.0	-58.44	308.51	-0.43	-58.87
COCC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004842203	0	31	-1.0	-52.30	296.00	-0.01	-52.31
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842204	0	32	-1.0	-52.13	280.97	1.14	-50.99
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=C(C(C)C)O1	REAL250004842205	0	36	-1.0	-55.20	315.36	0.52	-54.68
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842206	0	42	-1.0	-49.47	336.33	4.79	-44.68
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842207	0	40	-1.0	-51.55	327.94	2.71	-48.84
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CS1	REAL250004842208	0	28	-1.0	-54.68	267.27	2.85	-51.83
CC(C)OC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842209	0	37	-1.0	-59.92	321.24	2.82	-57.10
CC1(S(=O)(=O)[N-]C(=O)C2CCCC3CCCCC32)CC1	REAL250004842210	0	44	-1.0	-51.45	329.42	5.34	-46.11
CC1=COC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C	REAL250004842211	0	31	-1.0	-54.99	274.75	2.35	-52.64
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)CC1	REAL250004842212	0	35	-1.0	-53.20	304.53	5.12	-48.08
CC1(S(=O)(=O)[N-]C(=O)C(C2CCC2)C2CCC2)CC1	REAL250004842213	0	41	-1.0	-51.35	327.31	5.74	-45.61
CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)C=CS2)CC1	REAL250004842214	0	25	-1.0	-52.76	259.14	2.59	-50.17
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C(C(C)C)O1	REAL250004842215	0	37	-1.0	-53.58	319.15	4.08	-49.50
CC1(S(=O)(=O)[N-]C(=O)CC2=COC3=CC=CC=C23)CC1	REAL250004842216	0	34	-1.0	-54.56	304.54	4.11	-50.45
CN1N=CC=C1COCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842217	0	35	-1.0	-56.03	311.94	1.72	-54.31
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC1	REAL250004842218	0	35	-1.0	-54.58	293.37	2.24	-52.34
CC1=NC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842219	0	30	-1.0	-46.34	282.35	2.40	-43.94
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CO1	REAL250004842220	0	33	-1.0	-54.32	296.47	-0.12	-54.44
CC1(S(=O)(=O)[N-]C(=O)C2=COC(CC3CC3)=N2)CC1	REAL250004842221	0	34	-1.0	-54.44	306.58	0.65	-53.79
CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=[NH+]C=C3C=C2)CC1	REAL250004842222	0	32	0.0	-59.14	284.68	5.07	-54.07
CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=NC=C3C=C2)CC1	REAL250004842222	1	31	-1.0	-49.60	281.25	4.56	-45.04
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842223	0	31	-1.0	-55.83	280.84	2.51	-53.32
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=CC=NC=C32)CC1	REAL250004842224	0	32	-1.0	-52.15	285.41	1.68	-50.47
COC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCOCC1	REAL250004842225	0	36	-1.0	-47.92	290.05	-0.45	-48.37
COCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)SC=N1	REAL250004842226	0	31	-1.0	-53.53	291.06	-0.15	-53.68
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C=CCCC3=C2)CC1	REAL250004842227	0	36	-1.0	-56.27	309.36	5.56	-50.71
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)OC=C1	REAL250004842228	0	34	-1.0	-55.99	295.46	3.05	-52.94
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842229	0	34	-1.0	-48.64	296.82	3.02	-45.62
COCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842230	0	35	-1.0	-58.02	310.44	0.47	-57.55
CN1N=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1Cl	REAL250004842231	0	28	-1.0	-54.28	274.10	1.19	-53.09
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=NC=C3S2)CC1	REAL250004842232	0	30	-1.0	-50.83	287.20	2.75	-48.08
CC1(S(=O)(=O)[N-]C(=O)C=CC2(C)CCOCC2)CC1	REAL250004842233	0	39	-1.0	-53.19	314.25	2.42	-50.77
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCCN23)CC1	REAL250004842234	0	35	-1.0	-56.17	296.20	3.49	-52.68
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=NC=C1C(N)=O	REAL250004842235	0	34	-1.0	-55.55	301.07	-1.28	-56.83
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)CC1	REAL250004842236	0	35	-1.0	-50.60	287.00	3.57	-47.03
CC1CC2=CC=CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=C2O1	REAL250004842237	0	36	-1.0	-64.52	310.26	4.62	-59.90
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C(C)C)=N1	REAL250004842238	0	39	-1.0	-51.95	325.57	4.08	-47.87
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC3CC3)N=N2)CC1	REAL250004842239	0	34	-1.0	-54.30	306.53	1.79	-52.51
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CN=C3S2)CC1	REAL250004842240	0	30	-1.0	-54.93	287.21	2.62	-52.31
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=NC=C3C=C2)CC1	REAL250004842241	0	33	-1.0	-54.02	295.24	3.67	-50.35
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C2=C1CCC2	REAL250004842242	0	38	-1.0	-57.99	317.12	5.64	-52.35
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CS1	REAL250004842243	0	28	-1.0	-52.81	262.36	2.75	-50.06
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=NN1C(C)C	REAL250004842244	0	37	-1.0	-62.50	319.62	2.87	-59.63
CN1N=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842245	0	33	-1.0	-51.24	294.88	0.72	-50.52
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842246	0	33	-1.0	-50.46	291.04	2.94	-47.52
CC1(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)CC1	REAL250004842247	0	35	-1.0	-50.31	288.05	4.05	-46.26
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842248	0	34	-1.0	-54.43	303.45	4.46	-49.97
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842249	0	36	-1.0	-49.80	314.32	3.42	-46.38
CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CN=C2)CC1	REAL250004842250	0	32	-1.0	-47.71	287.66	2.57	-45.14
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)OC(C(C)C)=N1	REAL250004842251	0	36	-1.0	-52.00	313.64	0.45	-51.55
CC(C)CC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842252	0	45	-1.0	-50.14	348.46	5.90	-44.24
CC1(S(=O)(=O)[N-]C(=O)CCCC(=O)C2CC2)CC1	REAL250004842253	0	36	-1.0	-58.48	313.92	3.83	-54.65
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCC1	REAL250004842254	0	37	-1.0	-52.43	295.71	3.66	-48.77
CC1(S(=O)(=O)[N-]C(=O)C2CC23CCSCC3)CC1	REAL250004842255	0	36	-1.0	-51.55	307.78	4.26	-47.29
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)SC=N1	REAL250004842256	0	33	-1.0	-51.63	298.72	2.15	-49.48
CC1=NC2=CC=NN2C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842257	0	33	-1.0	-48.05	287.97	3.13	-44.92
CC1(S(=O)(=O)[N-]C(=O)CSC(F)F)CC1	REAL250004842258	0	25	-1.0	-48.70	252.82	1.61	-47.09
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)C2(C)CC2)N=N1	REAL250004842259	0	32	-1.0	-53.54	296.63	0.30	-53.24
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842260	0	37	-1.0	-52.36	308.83	4.29	-48.07
CC1(S(=O)(=O)[N-]C(=O)CCC2CCC(=O)N2)CC1	REAL250004842261	0	35	-1.0	-53.91	300.58	0.19	-53.72
CC1CCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1C	REAL250004842262	0	40	-1.0	-51.97	309.77	4.18	-47.79
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842263	0	33	-1.0	-49.23	284.61	1.37	-47.86
COC1COCCC1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842264	0	39	-1.0	-50.34	318.07	1.03	-49.31
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842265	0	40	-1.0	-53.07	323.17	4.71	-48.36
CN1N=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1Cl	REAL250004842266	0	28	-1.0	-50.69	272.39	1.19	-49.50
CC(C)(CCC(=O)[N-]S(=O)(=O)C1(C)CC1)[N+](=O)[O-]	REAL250004842267	0	35	-1.0	-52.78	299.99	2.80	-49.98
CC(C)(C)C(=O)CCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842268	0	41	-1.0	-58.12	340.18	4.06	-54.06
CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C#N)=C2)CC1	REAL250004842269	0	26	-1.0	-49.89	266.04	2.59	-47.30
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2CCCC3)CC1	REAL250004842270	0	38	-1.0	-56.71	311.16	5.59	-51.12
COC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842271	0	38	-1.0	-53.75	322.54	4.20	-49.55
CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2C(=O)CCC3)CC1	REAL250004842272	0	34	-1.0	-71.81	298.90	4.09	-67.72
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842273	0	37	-1.0	-52.63	295.83	3.79	-48.84
CC1(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)CC1	REAL250004842274	0	33	-1.0	-53.20	286.29	1.46	-51.74
CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCC3=C2)CC1	REAL250004842275	0	32	-1.0	-63.84	281.95	1.68	-62.16
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842276	0	37	-1.0	-52.46	293.42	4.01	-48.45
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C(C#N)N1	REAL250004842277	0	30	-1.0	-49.86	279.73	1.77	-48.09
CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCN3N=C2)CC1	REAL250004842278	0	32	-1.0	-57.11	282.37	1.66	-55.45
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842279	0	33	-1.0	-57.35	280.08	2.56	-54.79
CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)(C)C	REAL250004842280	0	40	-1.0	-47.26	318.09	1.62	-45.64
CC1(S(=O)(=O)[N-]C(=O)C2(C(F)(F)F)CCC2)CC1	REAL250004842281	0	31	-1.0	-47.70	278.10	3.15	-44.55
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842282	0	34	-1.0	-55.07	300.84	2.25	-52.82
CCN1N=C(C)C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C	REAL250004842283	0	40	-1.0	-54.70	339.30	3.37	-51.33
CC1=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=NN1C	REAL250004842284	0	34	-1.0	-53.87	298.80	2.02	-51.85
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842285	0	31	-1.0	-49.16	286.94	2.28	-46.88
CC1=CC(C=CC(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=C1F	REAL250004842286	0	35	-1.0	-50.42	313.23	4.97	-45.45
COC1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004842287	0	38	-1.0	-50.33	304.71	2.12	-48.21
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842288	0	30	-1.0	-52.95	274.80	0.05	-52.90
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842289	0	33	-1.0	-57.27	292.27	-2.26	-59.53
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C2CC2)=NO1	REAL250004842290	0	34	-1.0	-50.78	306.93	3.52	-47.26
CC1(S(=O)(=O)[N-]C(=O)C2=NC3=NC=CN=C3C=C2)CC1	REAL250004842291	0	31	-1.0	-59.98	286.20	0.57	-59.41
CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842292	0	36	-1.0	-64.19	312.86	3.30	-60.89
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)(F)F	REAL250004842293	0	30	-1.0	-55.67	264.71	2.19	-53.48
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842294	0	30	-1.0	-46.29	267.53	0.72	-45.57
CC1=NC(C(C)C)=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842295	0	39	-1.0	-51.28	325.63	3.80	-47.48
CC1=NC(C2CC2)=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842296	0	37	-1.0	-51.32	315.23	4.00	-47.32
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CC=C21	REAL250004842297	0	34	-1.0	-63.65	302.55	4.50	-59.15
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842298	0	33	-1.0	-53.36	293.38	0.60	-52.76
CC1(S(=O)(=O)[N-]C(=O)CCN2C=NC=CC2=O)CC1	REAL250004842299	0	33	-1.0	-54.46	296.80	2.55	-51.91
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CS1	REAL250004842300	0	30	-1.0	-60.50	288.06	2.64	-57.86
CC1(S(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)CC1	REAL250004842301	0	32	-1.0	-51.10	278.07	3.42	-47.68
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2CC3)CC1	REAL250004842302	0	38	-1.0	-52.12	294.94	4.12	-48.00
CC1=CC2=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=NN2C=C1	REAL250004842303	0	34	-1.0	-61.88	302.57	3.49	-58.39
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CN1C(C)C	REAL250004842304	0	38	-1.0	-59.31	319.52	4.54	-54.77
CC1(S(=O)(=O)[N-]C(=O)C(F)=CC2CCCCC2)CC1	REAL250004842305	0	38	-1.0	-49.18	318.57	4.72	-44.46
CC1=CSC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842306	0	28	-1.0	-53.48	267.07	2.77	-50.71
CC1(S(=O)(=O)[N-]C(=O)CC2=CNC3=CN=CC=C23)CC1	REAL250004842307	0	34	-1.0	-54.75	303.26	2.05	-52.70
CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2Cl)CC1	REAL250004842308	0	27	-1.0	-56.89	262.63	1.75	-55.14
CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)OC=N2)CC1	REAL250004842309	0	31	-1.0	-57.19	281.26	-0.05	-57.24
CC1(S(=O)(=O)[N-]C(=O)C2=C(F)C=CS2)CC1	REAL250004842310	0	25	-1.0	-57.67	250.52	2.16	-55.51
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842311	0	37	-1.0	-50.51	304.07	1.68	-48.83
CC1(S(=O)(=O)[N-]C(=O)C2=C3OCCCN3N=C2)CC1	REAL250004842312	0	33	-1.0	-61.44	290.27	0.41	-61.03
COC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CC1	REAL250004842313	0	35	-1.0	-51.34	288.77	2.70	-48.64
COC1CCCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842314	0	38	-1.0	-53.10	307.75	3.35	-49.75
CC1=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C(C)O1	REAL250004842315	0	30	-1.0	-55.51	271.47	-0.88	-56.39
CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC=C2Cl)CC1	REAL250004842316	0	28	-1.0	-50.06	273.18	3.72	-46.34
CN1C=NN(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)C1=O	REAL250004842317	0	34	-1.0	-60.15	306.25	2.72	-57.43
CC1(S(=O)(=O)[N-]C(=O)CCC2=NC=CC=N2)CC1	REAL250004842318	0	32	-1.0	-54.96	287.99	1.75	-53.21
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CN=CC=C3O2)CC1	REAL250004842319	0	30	-1.0	-51.54	278.53	1.72	-49.82
CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CS2)CC1	REAL250004842320	0	30	-1.0	-48.88	282.77	1.79	-47.09
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=N1	REAL250004842321	0	33	-1.0	-54.47	293.97	0.75	-53.72
CC(C)(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1CC1	REAL250004842322	0	37	-1.0	-47.95	293.51	3.82	-44.13
CC1(S(=O)(=O)[N-]C(=O)CN2CCCCC2=O)CC1	REAL250004842323	0	35	-1.0	-58.99	297.11	2.09	-56.90
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004842324	0	33	-1.0	-51.93	292.81	-0.14	-52.07
CC1(S(=O)(=O)[N-]C(=O)C2=CNC(C(F)(F)F)=C2)CC1	REAL250004842325	0	29	-1.0	-53.22	281.78	1.96	-51.26
CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)N=CO2)CC1	REAL250004842326	0	31	-1.0	-53.40	280.91	-0.00	-53.40
CC1(S(=O)(=O)[N-]C(=O)C2(F)CCCCC2)CC1	REAL250004842327	0	34	-1.0	-50.29	283.54	3.28	-47.01
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=N2)CC1	REAL250004842328	0	28	-1.0	-53.96	271.05	1.57	-52.39
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004842329	0	34	-1.0	-49.61	310.13	4.45	-45.16
CC1(S(=O)(=O)[N-]C(=O)CC2CCCC(=O)N2)CC1	REAL250004842330	0	35	-1.0	-55.19	294.26	0.40	-54.79
CC1(S(=O)(=O)[N-]C(=O)C2CCCSC2)CC1	REAL250004842331	0	32	-1.0	-48.23	278.58	3.05	-45.18
CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCOC3=C2)CC1	REAL250004842332	0	30	-1.0	-58.56	272.88	-1.22	-59.78
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842333	0	33	-1.0	-54.24	301.79	4.83	-49.41
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCOCC1	REAL250004842334	0	39	-1.0	-51.42	314.31	0.84	-50.58
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=C1	REAL250004842335	0	36	-1.0	-56.34	310.48	3.15	-53.19
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2OC2CC2)CC1	REAL250004842336	0	36	-1.0	-63.68	312.62	5.25	-58.43
CCOC(=O)C(C)(C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842337	0	39	-1.0	-45.81	325.34	3.50	-42.31
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=CS1	REAL250004842338	0	33	-1.0	-56.90	297.76	2.10	-54.80
CC1(S(=O)(=O)[N-]C(=O)C2=NC3=CC=CC=C3N=N2)CC1	REAL250004842339	0	31	-1.0	-64.13	287.15	1.34	-62.79
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842340	0	37	-1.0	-50.74	314.38	5.03	-45.71
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842341	0	30	-1.0	-48.79	282.07	1.90	-46.89
CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C2CC2)CC1	REAL250004842342	0	31	-1.0	-50.38	282.47	2.68	-47.70
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCF)N=C2)CC1	REAL250004842343	0	31	-1.0	-51.11	286.76	1.87	-49.24
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N1	REAL250004842344	0	32	-1.0	-48.73	297.80	1.32	-47.41
CN1C=NC2=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=CN=C21	REAL250004842345	0	33	-1.0	-66.19	297.34	3.78	-62.41
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C2CC2)=N1	REAL250004842346	0	35	-1.0	-56.86	308.30	3.00	-53.86
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004842347	0	36	-1.0	-51.36	314.31	0.63	-50.73
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004842348	0	33	-1.0	-51.48	293.07	2.58	-48.90
CC1(S(=O)(=O)[N-]C(=O)C23CC(C(F)(F)F)(C2)C3)CC1	REAL250004842349	0	32	-1.0	-46.94	294.75	3.66	-43.28
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842350	0	37	-1.0	-53.48	304.94	1.53	-51.95
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842351	0	34	-1.0	-58.53	299.98	1.27	-57.26
CCCC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CC=N1	REAL250004842352	0	39	-1.0	-51.19	327.10	3.99	-47.20
CC1(S(=O)(=O)[N-]C(=O)C23CCC(F)(CC2)CC3)CC1	REAL250004842353	0	38	-1.0	-48.67	305.37	4.16	-44.51
CC1(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)CC1	REAL250004842354	0	29	-1.0	-48.45	256.80	0.08	-48.37
CN1N=NC2=C1CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)CC2	REAL250004842355	0	37	-1.0	-48.54	312.75	1.83	-46.71
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CN1C	REAL250004842356	0	35	-1.0	-60.58	300.85	3.87	-56.71
CC1(S(=O)(=O)[N-]C(=O)CN2C=C(Cl)C=N2)CC1	REAL250004842357	0	28	-1.0	-52.21	273.91	1.71	-50.50
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004842358	0	38	-1.0	-47.89	326.09	3.13	-44.76
CC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCCC2)CC1	REAL250004842359	0	34	-1.0	-56.11	290.16	3.59	-52.52
CC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)CC1	REAL250004842360	0	37	-1.0	-49.38	294.31	3.80	-45.58
CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=NC=C2)CC1	REAL250004842361	0	34	-1.0	-53.98	305.97	2.28	-51.70
CC1(S(=O)(=O)[N-]C(=O)CCCCCC#N)CC1	REAL250004842362	0	34	-1.0	-54.82	301.96	3.62	-51.20
CC1(S(=O)(=O)[N-]C(=O)CC2(C(F)(F)F)CC2)CC1	REAL250004842363	0	31	-1.0	-49.08	281.97	3.05	-46.03
CCOC1CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004842364	0	35	-1.0	-53.98	298.63	2.00	-51.98
CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=CN=C2)CC1	REAL250004842365	0	34	-1.0	-54.90	305.93	2.25	-52.65
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2F)CC1	REAL250004842366	0	35	-1.0	-58.29	310.07	5.15	-53.14
CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004842367	0	35	-1.0	-53.56	308.99	2.93	-50.63
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CN=C2)CC1	REAL250004842368	0	34	-1.0	-51.84	299.41	3.33	-48.51
CC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)NC2)CC1	REAL250004842369	0	35	-1.0	-49.64	293.46	0.01	-49.63
CC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C2CC2)CC1	REAL250004842370	0	33	-1.0	-47.68	291.37	3.45	-44.23
CC1(S(=O)(=O)[N-]C(=O)COCC2CCCC2)CC1	REAL250004842371	0	38	-1.0	-53.03	316.55	3.73	-49.30
CC1(S(=O)(=O)[N-]C(=O)CC2CC3CCC2O3)CC1	REAL250004842372	0	36	-1.0	-50.68	294.38	1.96	-48.72
CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CCC2)CC1	REAL250004842373	0	38	-1.0	-50.72	301.19	4.60	-46.12
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C2CC2)=N1	REAL250004842374	0	37	-1.0	-53.42	318.19	4.24	-49.18
CC1(S(=O)(=O)[N-]C(=O)C2=CCC(C)(C)CC2)CC1	REAL250004842375	0	38	-1.0	-54.10	305.91	4.32	-49.78
CC1CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842376	0	35	-1.0	-53.82	290.83	3.98	-49.84
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=N1	REAL250004842377	0	29	-1.0	-55.33	266.76	0.78	-54.55
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CC1	REAL250004842378	0	33	-1.0	-55.64	274.67	1.21	-54.43
CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842379	0	37	-1.0	-51.68	317.76	2.76	-48.92
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842380	0	39	-1.0	-49.45	320.17	4.38	-45.07
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)CC1	REAL250004842381	0	35	-1.0	-50.62	284.26	1.68	-48.94
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCC1	REAL250004842382	0	38	-1.0	-54.47	310.76	2.70	-51.77
CC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)CC1	REAL250004842383	0	34	-1.0	-54.06	285.92	2.71	-51.35
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=NC=C1C#N	REAL250004842384	0	31	-1.0	-49.40	290.34	2.17	-47.23
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842385	0	33	-1.0	-53.32	285.60	2.84	-50.48
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842386	0	37	-1.0	-53.99	302.30	2.77	-51.22
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004842387	0	40	-1.0	-51.82	317.12	4.30	-47.52
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CC=C3N=C2)CC1	REAL250004842388	0	33	-1.0	-53.16	295.56	3.56	-49.60
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=C(Cl)S1	REAL250004842389	0	27	-1.0	-52.01	274.07	1.25	-50.76
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842390	0	31	-1.0	-61.37	276.55	1.49	-59.88
CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CN(C)N=C1	REAL250004842391	0	37	-1.0	-51.06	316.97	2.83	-48.23
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2=CC=CC=C2)CC1	REAL250004842392	0	35	-1.0	-53.19	304.54	5.12	-48.07
CC1(S(=O)(=O)[N-]C(=O)C2CC2(F)C2=CC=CC=C2)CC1	REAL250004842393	0	35	-1.0	-56.94	308.33	5.11	-51.83
CC1=CC=CC2=C1OC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C2	REAL250004842394	0	36	-1.0	-56.43	312.47	4.54	-51.89
CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(Cl)=C2)CC1	REAL250004842395	0	27	-1.0	-47.15	265.98	1.89	-45.26
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842396	0	42	-1.0	-50.13	327.95	5.21	-44.92
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842397	0	39	-1.0	-49.96	306.45	4.45	-45.51
CC(=O)C1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004842398	0	29	-1.0	-47.86	285.78	0.91	-46.95
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)CC2)CC1	REAL250004842399	0	36	-1.0	-47.06	294.65	2.70	-44.36
CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCCC3=C2)CC1	REAL250004842400	0	35	-1.0	-62.04	299.90	2.47	-59.57
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N(C)N=C1	REAL250004842401	0	31	-1.0	-49.94	268.45	1.86	-48.08
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842402	0	37	-1.0	-48.59	301.40	1.77	-46.82
CCCCCCOC(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842403	0	43	-1.0	-53.19	357.40	4.83	-48.36
CC1(S(=O)(=O)[N-]C(=O)C2CCC(F)CC2)CC1	REAL250004842404	0	34	-1.0	-48.16	285.14	3.40	-44.76
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842405	0	33	-1.0	-58.23	292.34	2.69	-55.54
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=C1C	REAL250004842406	0	33	-1.0	-59.04	288.74	2.43	-56.61
CC1(S(=O)(=O)[N-]C(=O)C2=NC3=CC=NC=C3C=C2)CC1	REAL250004842407	0	32	-1.0	-56.07	291.23	1.66	-54.41
CC1(S(=O)(=O)[N-]C(=O)[C@@]2(C)C[C@@H]2C2=CC=CC=C2)CC1	REAL250004842408	0	38	-1.0	-54.10	318.70	5.60	-48.50
CC1=C(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)SC=N1	REAL250004842409	0	33	-1.0	-48.98	301.54	2.28	-46.70
CC1(S(=O)(=O)[N-]C(=O)C2CCC3=CC=CC=C3O2)CC1	REAL250004842410	0	36	-1.0	-56.48	308.99	4.67	-51.81
CC1(S(=O)(=O)[N-]C(=O)CC2CC(F)(F)C2)CC1	REAL250004842411	0	31	-1.0	-48.72	277.76	3.00	-45.72
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842412	0	34	-1.0	-56.83	302.88	1.88	-54.95
CN1N=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C2=C1CCCC2	REAL250004842413	0	38	-1.0	-64.71	318.03	3.17	-61.54
C=CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCC1	REAL250004842414	0	38	-1.0	-51.09	302.62	4.82	-46.27
COC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=NN1C	REAL250004842415	0	32	-1.0	-55.76	291.07	0.18	-55.58
COC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004842416	0	37	-1.0	-57.19	314.20	3.31	-53.88
CCCN1CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1=O	REAL250004842417	0	38	-1.0	-46.82	322.48	2.40	-44.42
CC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)CC1	REAL250004842418	0	33	-1.0	-52.15	273.33	3.50	-48.65
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004842419	0	33	-1.0	-47.17	304.96	2.00	-45.17
CC1=CC(Cl)=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842420	0	30	-1.0	-45.89	282.34	2.43	-43.46
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C2CCC2)=N1	REAL250004842421	0	38	-1.0	-56.78	324.24	3.49	-53.29
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(C3CC3)=C2)CC1	REAL250004842422	0	38	-1.0	-51.90	325.83	5.85	-46.05
CCCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CN1	REAL250004842423	0	35	-1.0	-59.38	301.72	3.00	-56.38
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842424	0	37	-1.0	-53.58	303.25	2.66	-50.92
COCCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=N1	REAL250004842425	0	34	-1.0	-52.55	308.84	-0.71	-53.26
CC1(S(=O)(=O)[N-]C(=O)C2SCCCS2)CC1	REAL250004842426	0	30	-1.0	-53.83	278.87	3.13	-50.70
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C(=O)OC(C)(C)C	REAL250004842427	0	39	-1.0	-56.05	323.87	4.17	-51.88
CC1(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)CC1	REAL250004842428	0	35	-1.0	-50.99	285.92	3.96	-47.03
CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=C1	REAL250004842429	0	39	-1.0	-56.11	326.58	3.56	-52.55
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842430	0	31	-1.0	-51.23	275.44	3.83	-47.40
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3NC=NC3=C2)CC1	REAL250004842431	0	31	-1.0	-62.89	279.87	2.81	-60.08
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)CC1	REAL250004842432	0	28	-1.0	-50.70	257.73	2.41	-48.29
CC1(S(=O)(=O)[N-]C(=O)C2(OC3=CC=CC=C3)CC2)CC1	REAL250004842433	0	36	-1.0	-51.44	308.64	4.52	-46.92
COC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842434	0	33	-1.0	-59.62	305.25	1.94	-57.68
CC1=C(Cl)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=NN1C	REAL250004842435	0	31	-1.0	-60.82	292.18	1.79	-59.03
CN1CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC1=O	REAL250004842436	0	35	-1.0	-47.15	295.05	1.30	-45.85
CCN1CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC1=O	REAL250004842437	0	38	-1.0	-46.96	316.54	2.30	-44.66
CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)N1C=CC=N1	REAL250004842438	0	34	-1.0	-49.25	293.59	2.19	-47.06
CC1=C2OC=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C2=CC=C1	REAL250004842439	0	34	-1.0	-58.30	303.77	4.08	-54.22
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842440	0	37	-1.0	-49.83	288.45	3.64	-46.19
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=N1	REAL250004842441	0	34	-1.0	-53.48	309.48	1.55	-51.93
CC1(S(=O)(=O)[N-]C(=O)C2=NC3=CN=CC=C3C=C2)CC1	REAL250004842442	0	32	-1.0	-55.26	291.22	1.67	-53.59
CC1(S(=O)(=O)[N-]C(=O)C2CCCC(F)C2)CC1	REAL250004842443	0	34	-1.0	-50.79	283.56	3.35	-47.44
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)Cl)CC1	REAL250004842444	0	28	-1.0	-49.98	267.18	2.75	-47.23
C=CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCOCC1	REAL250004842445	0	39	-1.0	-48.53	306.81	2.85	-45.68
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842446	0	31	-1.0	-51.33	284.37	0.14	-51.19
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842447	0	38	-1.0	-51.57	308.66	4.39	-47.18
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)CC1	REAL250004842448	0	35	-1.0	-51.75	292.20	3.91	-47.84
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842449	0	31	-1.0	-58.34	279.83	0.60	-57.74
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842450	0	31	-1.0	-61.52	279.41	1.70	-59.82
CC1(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)CC1	REAL250004842451	0	35	-1.0	-52.30	295.95	4.05	-48.25
CC1(S(=O)(=O)[N-]C(=O)C2=CN3CCCCC3=C2)CC1	REAL250004842452	0	36	-1.0	-62.49	305.20	4.35	-58.14
COCC1(CC(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842453	0	35	-1.0	-52.14	299.40	1.97	-50.17
CN1N=C(C2CC2)N=C1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842454	0	37	-1.0	-54.81	326.06	3.22	-51.59
CC1(S(=O)(=O)[N-]C(=O)C2CCC3=NC=NC=C3C2)CC1	REAL250004842455	0	36	-1.0	-48.24	306.59	3.40	-44.84
CC1(CC(=O)[N-]S(=O)(=O)C2(C)CC2)CC1(F)Cl	REAL250004842456	0	31	-1.0	-43.70	287.31	3.32	-40.38
CC1(S(=O)(=O)[N-]C(=O)CC2=C3C=CC=CN3N=C2)CC1	REAL250004842457	0	34	-1.0	-57.42	304.37	3.55	-53.87
CC1CCN2N=CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=C2C1	REAL250004842458	0	38	-1.0	-55.55	318.47	3.08	-52.47
CC1(S(=O)(=O)[N-]C(=O)C2=COC3=CC=C(F)C=C23)CC1	REAL250004842459	0	31	-1.0	-57.92	288.77	3.48	-54.44
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842460	0	37	-1.0	-50.82	308.42	3.48	-47.34
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842461	0	35	-1.0	-51.02	309.02	2.54	-48.48
CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2C2CC2)CC1	REAL250004842462	0	41	-1.0	-50.64	324.22	5.22	-45.42
CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCOCC3=C2)CC1	REAL250004842463	0	33	-1.0	-60.42	290.84	0.07	-60.35
CC(C)=CCCC(C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842464	0	43	-1.0	-49.19	346.02	5.49	-43.70
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842465	0	31	-1.0	-59.86	278.64	1.53	-58.33
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=CC=NC=C32)CC1	REAL250004842466	0	33	-1.0	-58.97	290.77	3.58	-55.39
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=N1	REAL250004842467	0	31	-1.0	-54.24	287.97	0.78	-53.46
CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CCC3)N=N2)CC1	REAL250004842468	0	34	-1.0	-54.27	299.10	1.35	-52.92
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842469	0	40	-1.0	-52.44	326.54	4.71	-47.73
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC3=CC=CC=C32)CC1	REAL250004842470	0	38	-1.0	-52.78	318.28	5.29	-47.49
COC(=O)C12CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)(C1)C2	REAL250004842471	0	35	-1.0	-50.81	310.00	3.33	-47.48
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842472	0	37	-1.0	-54.84	316.95	2.81	-52.03
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(F)F)N=C2)CC1	REAL250004842473	0	30	-1.0	-47.64	283.79	2.25	-45.39
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842474	0	40	-1.0	-56.61	330.40	5.50	-51.11
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C3CC3)=C2)CC1	REAL250004842475	0	35	-1.0	-56.24	303.44	5.27	-50.97
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3OCCOC3=N2)CC1	REAL250004842476	0	33	-1.0	-57.86	294.57	-0.85	-58.71
CC1(S(=O)(=O)[N-]C(=O)CCCC2=CC=C(F)C=C2)CC1	REAL250004842477	0	37	-1.0	-50.21	325.92	5.41	-44.80
CC1=NN(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C(=O)N1C	REAL250004842478	0	34	-1.0	-64.79	306.23	2.07	-62.72
CC1(S(=O)(=O)[N-]C(=O)CC2OCC3=CC=CC=C32)CC1	REAL250004842479	0	36	-1.0	-55.99	311.11	3.75	-52.24
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004842480	0	29	-1.0	-51.62	269.65	1.55	-50.07
CC1(S(=O)(=O)[N-]C(=O)CCC2CCCCCC2)CC1	REAL250004842481	0	43	-1.0	-49.76	329.97	5.14	-44.62
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004842482	0	34	-1.0	-56.98	299.15	0.91	-56.07
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842483	0	34	-1.0	-51.53	296.42	3.20	-48.33
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842484	0	34	-1.0	-55.44	298.02	4.25	-51.19
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842485	0	34	-1.0	-53.00	296.05	3.16	-49.84
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842486	0	32	-1.0	-53.90	283.54	3.40	-50.50
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842487	0	37	-1.0	-51.35	299.63	3.92	-47.43
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CN=CC=C3C=C2)CC1	REAL250004842488	0	33	-1.0	-53.37	295.21	3.67	-49.70
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CN1	REAL250004842489	0	35	-1.0	-59.70	300.31	2.81	-56.89
CC1(S(=O)(=O)[N-]C(=O)C=CC2CCCCCC2)CC1	REAL250004842490	0	41	-1.0	-51.95	325.65	5.09	-46.86
CC1(S(=O)(=O)[N-]C(=O)C2CCC3=CC=CC=C3C2)CC1	REAL250004842491	0	38	-1.0	-51.41	316.75	5.41	-46.00
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)CC1	REAL250004842492	0	35	-1.0	-53.03	296.84	4.30	-48.73
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)CC1	REAL250004842493	0	36	-1.0	-52.00	289.89	4.03	-47.97
CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)N1C=CN=C1	REAL250004842494	0	34	-1.0	-45.36	294.19	3.67	-41.69
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842495	0	34	-1.0	-60.07	300.18	2.38	-57.69
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842496	0	31	-1.0	-59.94	284.94	2.20	-57.74
CC1(S(=O)(=O)[N-]C(=O)CC2=CN3CCCCC3=N2)CC1	REAL250004842497	0	38	-1.0	-63.80	319.63	4.05	-59.75
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842498	0	31	-1.0	-54.80	293.57	2.44	-52.36
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842499	0	37	-1.0	-59.60	312.73	0.53	-59.07
CC1(S(=O)(=O)[N-]C(=O)C2CC2C2CCCC2)CC1	REAL250004842500	0	38	-1.0	-53.29	312.92	4.82	-48.47
COC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C(F)(F)F	REAL250004842501	0	31	-1.0	-45.60	284.61	1.61	-43.99
CSCC1(CC(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842502	0	35	-1.0	-50.52	308.73	3.87	-46.65
CC1(S(=O)(=O)[N-]C(=O)C23CC4CC(C(=O)N2)C3C4)CC1	REAL250004842503	0	37	-1.0	-50.27	303.78	0.65	-49.62
CC1(S(=O)(=O)[N-]C(=O)CN2C=NC(C(N)=O)=N2)CC1	REAL250004842504	0	31	-1.0	-62.55	289.46	-1.40	-63.95
CC(C)(C)N1N=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842505	0	35	-1.0	-55.58	309.65	0.81	-54.77
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C3CCC3)CC2)CC1	REAL250004842506	0	44	-1.0	-50.84	346.41	5.91	-44.93
COC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=C1C#N	REAL250004842507	0	33	-1.0	-48.54	303.87	2.88	-45.66
CC1=CC2=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)N=CN2C=C1	REAL250004842508	0	34	-1.0	-70.07	302.21	4.93	-65.14
CC1(S(=O)(=O)[N-]C(=O)CC2(C#N)CCCCC2)CC1	REAL250004842509	0	38	-1.0	-55.59	309.32	3.66	-51.93
CC(C)(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842510	0	33	-1.0	-44.90	284.79	2.84	-42.06
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842511	0	35	-1.0	-51.78	298.38	3.29	-48.49
CC1(S(=O)(=O)[N-]C(=O)C23CC2COC3(C)C)CC1	REAL250004842512	0	36	-1.0	-51.65	289.47	2.31	-49.34
CC(=CC(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)(C)C	REAL250004842513	0	37	-1.0	-52.26	300.62	3.68	-48.58
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2(C)CC2)N=N1	REAL250004842514	0	31	-1.0	-58.49	287.27	0.84	-57.65
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842515	0	38	-1.0	-60.60	323.02	2.37	-58.23
CCCCCC1=NNC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842516	0	40	-1.0	-48.42	343.25	3.14	-45.28
CC1=CC([N+](=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842517	0	32	-1.0	-53.65	300.23	2.56	-51.09
CC1(S(=O)(=O)[N-]C(=O)CN2C=C(C3CC3)C=N2)CC1	REAL250004842518	0	35	-1.0	-55.54	308.16	3.33	-52.21
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2COCC3)CC1	REAL250004842519	0	36	-1.0	-56.25	302.39	3.25	-53.00
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3(F)F)C2)CC1	REAL250004842520	0	32	-1.0	-52.22	289.27	3.63	-48.59
CC(=CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CO1	REAL250004842521	0	32	-1.0	-51.79	286.11	3.10	-48.69
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C(F)F)CC1	REAL250004842522	0	28	-1.0	-52.66	259.69	1.61	-51.05
CC1(S(=O)(=O)[N-]C(=O)C2=C(C3=NOC=C3)OC=N2)CC1	REAL250004842523	0	30	-1.0	-67.16	281.90	-0.87	-68.03
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842524	0	37	-1.0	-55.95	311.26	4.84	-51.11
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004842525	0	37	-1.0	-49.68	315.50	2.75	-46.93
CC1(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)CC1	REAL250004842526	0	35	-1.0	-52.62	285.31	3.89	-48.73
CC1(S(=O)(=O)[N-]C(=O)CCCC2=CC=CN=C2)CC1	REAL250004842527	0	36	-1.0	-52.31	314.35	3.56	-48.75
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CF)C=C2)CC1	REAL250004842528	0	31	-1.0	-54.91	282.23	4.00	-50.91
COC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCOC1	REAL250004842529	0	36	-1.0	-52.80	303.55	1.00	-51.80
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3COCCC3=C2)CC1	REAL250004842530	0	36	-1.0	-56.13	307.97	3.27	-52.86
CC1(S(=O)(=O)[N-]C(=O)CCC2CC2(F)F)CC1	REAL250004842531	0	31	-1.0	-50.82	281.76	3.25	-47.57
COCCCOCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842532	0	38	-1.0	-48.38	327.31	0.68	-47.70
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842533	0	34	-1.0	-52.65	304.33	1.08	-51.57
CC1=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)OC=C1	REAL250004842534	0	31	-1.0	-52.66	277.95	2.53	-50.13
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCN23)CC1	REAL250004842535	0	32	-1.0	-58.44	282.04	2.57	-55.87
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842536	0	36	-1.0	-49.29	303.57	3.59	-45.70
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(N)=N1	REAL250004842537	0	31	-1.0	-46.69	275.97	0.22	-46.47
CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCCN3C=C2)CC1	REAL250004842538	0	36	-1.0	-62.14	302.34	4.30	-57.84
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)C=C2)CC1	REAL250004842539	0	35	-1.0	-54.52	303.44	5.28	-49.24
COC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCCC1	REAL250004842540	0	38	-1.0	-52.49	310.71	3.76	-48.73
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842541	0	38	-1.0	-53.15	322.37	5.64	-47.51
CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C3CO2)CC1	REAL250004842542	0	36	-1.0	-55.01	309.02	4.17	-50.84
COC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCCCC1	REAL250004842543	0	41	-1.0	-54.38	324.41	4.39	-49.99
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842544	0	34	-1.0	-49.76	296.76	3.24	-46.52
CC1CC2=CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CC=C2O1	REAL250004842545	0	36	-1.0	-54.01	311.13	3.76	-50.25
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCCCC3)CC1	REAL250004842546	0	41	-1.0	-51.99	323.01	4.97	-47.02
COCC1=CSC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842547	0	32	-1.0	-54.89	300.72	1.83	-53.06
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842548	0	35	-1.0	-55.64	286.45	2.89	-52.75
CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCCO1	REAL250004842549	0	38	-1.0	-50.93	306.62	2.37	-48.56
CC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2COCC3)CC1	REAL250004842550	0	32	-1.0	-55.61	284.20	0.65	-54.96
CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=N2)CC1	REAL250004842551	0	31	-1.0	-54.88	283.45	0.90	-53.98
CC1(S(=O)(=O)[N-]C(=O)C2CCC3C(C2)C3(F)F)CC1	REAL250004842552	0	35	-1.0	-52.66	295.35	4.05	-48.61
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842553	0	31	-1.0	-49.08	276.53	3.26	-45.82
CC1(S(=O)(=O)[N-]C(=O)COCC(F)F)CC1	REAL250004842554	0	28	-1.0	-57.98	264.20	1.30	-56.68
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842555	0	38	-1.0	-51.41	307.65	4.16	-47.25
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842556	0	38	-1.0	-50.79	317.99	2.62	-48.17
CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)CC1	REAL250004842557	0	27	-1.0	-61.45	254.64	1.34	-60.11
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCCC1	REAL250004842558	0	41	-1.0	-53.70	322.64	3.21	-50.49
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCCCN23)CC1	REAL250004842559	0	38	-1.0	-55.66	306.17	3.81	-51.85
CC1=CC=CC=C1CC(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842560	0	40	-1.0	-50.79	330.38	5.48	-45.31
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)OC(C(F)F)=C1	REAL250004842561	0	31	-1.0	-52.90	289.17	2.80	-50.10
COCC(OC)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842562	0	32	-1.0	-51.08	280.06	0.18	-50.90
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3COCCN23)CC1	REAL250004842563	0	33	-1.0	-54.21	287.43	1.09	-53.12
CC1(S(=O)(=O)[N-]C(=O)CC2(C#N)CCOCC2)CC1	REAL250004842564	0	36	-1.0	-53.01	300.90	1.33	-51.68
CC1(S(=O)(=O)[N-]C(=O)CC(C2CCC2)C2CCC2)CC1	REAL250004842567	0	44	-1.0	-51.45	341.34	5.86	-45.59
CC1(S(=O)(=O)[N-]C(=O)C2C3CCCCCCC32)CC1	REAL250004842568	0	41	-1.0	-51.77	312.96	5.08	-46.69
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NN=NN3C=C2)CC1	REAL250004842569	0	29	-1.0	-47.02	271.01	1.28	-45.74
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)CC2)CC1	REAL250004842570	0	41	-1.0	-50.80	329.48	5.37	-45.43
CC1(S(=O)(=O)[N-]C(=O)C2=C3SC=CC3=NC=N2)CC1	REAL250004842571	0	29	-1.0	-53.16	279.76	2.31	-50.85
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842572	0	37	-1.0	-52.60	314.06	3.29	-49.31
CC1(S(=O)(=O)[N-]C(=O)C2C3CC4=CC=CC=C4C32)CC1	REAL250004842573	0	36	-1.0	-52.61	303.12	5.46	-47.15
CCOC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CC1	REAL250004842574	0	35	-1.0	-52.69	300.73	3.44	-49.25
CSC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004842575	0	32	-1.0	-52.93	297.89	2.90	-50.03
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CS2)CC1	REAL250004842576	0	29	-1.0	-52.88	276.80	3.35	-49.53
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842577	0	37	-1.0	-56.29	314.43	5.09	-51.20
CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=C2)CC1	REAL250004842578	0	32	-1.0	-53.83	288.29	2.40	-51.43
CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=NC=C1	REAL250004842579	0	36	-1.0	-48.47	306.78	3.21	-45.26
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CSC3=CN=C2)CC1	REAL250004842580	0	30	-1.0	-53.39	282.13	2.69	-50.70
CC1(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)CC1	REAL250004842581	0	27	-1.0	-54.89	260.13	0.91	-53.98
CC1=CC=CC=C1COCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842582	0	38	-1.0	-55.64	327.27	4.72	-50.92
CC1=CC=CC(COCC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842583	0	38	-1.0	-54.44	332.51	4.70	-49.74
CC1(S(=O)(=O)[N-]C(=O)C2=C3SC=CC3=CC=N2)CC1	REAL250004842584	0	30	-1.0	-60.24	284.65	2.61	-57.63
CC1(S(=O)(=O)[N-]C(=O)CN2C=CC(C(F)F)=N2)CC1	REAL250004842585	0	31	-1.0	-53.72	291.90	2.02	-51.70
CC1=CN2C=CN=C2C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842586	0	34	-1.0	-63.62	301.88	4.62	-59.00
CC1(S(=O)(=O)[N-]C(=O)C2CCCC3(CC3)C2)CC1	REAL250004842587	0	38	-1.0	-52.08	310.20	4.62	-47.46
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842588	0	34	-1.0	-50.55	291.32	2.74	-47.81
CC1=CC=C(COCC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004842589	0	38	-1.0	-54.38	332.51	4.71	-49.67
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842590	0	31	-1.0	-50.19	278.54	3.33	-46.86
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842590	1	32	0.0	-45.11	281.95	3.84	-41.27
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C	REAL250004842591	0	35	-1.0	-55.36	298.27	3.18	-52.18
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842592	0	34	-1.0	-68.60	299.84	1.84	-66.76
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842593	0	28	-1.0	-48.29	265.09	1.70	-46.59
CC1=CC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=CC(C)=C1	REAL250004842594	0	37	-1.0	-52.36	319.44	5.08	-47.28
CCOC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC1	REAL250004842595	0	35	-1.0	-51.60	294.40	1.85	-49.75
CCN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842596	0	31	-1.0	-48.78	286.91	2.56	-46.22
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(C(N)=O)O2)CC1	REAL250004842597	0	33	-1.0	-50.79	309.11	-0.62	-51.41
CCCCC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)C	REAL250004842598	0	42	-1.0	-50.20	329.43	5.22	-44.98
COC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCC1	REAL250004842599	0	35	-1.0	-54.50	291.44	2.68	-51.82
CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CC3)CC2)CC1	REAL250004842600	0	38	-1.0	-51.22	310.17	4.62	-46.60
CC1(S(=O)(=O)[N-]C(=O)C2CCC3=CC(F)=CC=C32)CC1	REAL250004842601	0	35	-1.0	-48.83	305.35	4.89	-43.94
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842602	0	28	-1.0	-59.60	273.22	1.34	-58.26
COC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004842603	0	36	-1.0	-53.44	315.97	3.59	-49.85
CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)SC=C2)CC1	REAL250004842604	0	25	-1.0	-53.07	259.15	2.59	-50.48
CC(=CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CS1	REAL250004842605	0	32	-1.0	-50.75	295.12	4.07	-46.68
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)N=N1	REAL250004842606	0	33	-1.0	-55.39	294.81	1.03	-54.36
CCOCCOCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842607	0	41	-1.0	-54.52	349.12	1.80	-52.72
CSC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C(C)O1	REAL250004842608	0	32	-1.0	-52.06	299.40	3.05	-49.01
CC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=N1	REAL250004842609	0	34	-1.0	-55.02	306.97	1.73	-53.29
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842610	0	31	-1.0	-53.84	278.59	1.67	-52.17
CC1(S(=O)(=O)[N-]C(=O)C2=NC=C3C(F)=CC=CN32)CC1	REAL250004842611	0	31	-1.0	-56.32	286.33	3.57	-52.75
COC1=NOC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842612	0	34	-1.0	-46.76	305.95	0.13	-46.63
CC1(S(=O)(=O)[N-]C(=O)CC2=CC(C3CC3)=NO2)CC1	REAL250004842613	0	34	-1.0	-51.78	303.71	3.43	-48.35
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3SC=CC3=C2)CC1	REAL250004842614	0	30	-1.0	-50.93	286.18	2.64	-48.29
CC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2Cl)CC1	REAL250004842615	0	25	-1.0	-53.67	259.12	2.53	-51.14
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCOCC2)CC1	REAL250004842616	0	39	-1.0	-53.92	321.74	3.04	-50.88
CCC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)(C)C	REAL250004842617	0	42	-1.0	-50.50	316.12	4.01	-46.49
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842618	0	34	-1.0	-50.20	294.88	4.56	-45.64
COCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CS1	REAL250004842619	0	32	-1.0	-55.38	296.01	1.81	-53.57
CN1C=CC2=CC=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=C21	REAL250004842620	0	35	-1.0	-58.89	307.92	4.92	-53.97
CC1CCN2C=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)N=C2C1	REAL250004842621	0	38	-1.0	-62.08	320.63	3.79	-58.29
CC1(S(=O)(=O)[N-]C(=O)CC2CCC(F)(F)CC2)CC1	REAL250004842622	0	37	-1.0	-47.93	307.58	4.13	-43.80
CC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842623	0	38	-1.0	-53.53	325.95	5.79	-47.74
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(F)F)O2)CC1	REAL250004842624	0	28	-1.0	-52.18	271.27	2.16	-50.02
CC1(S(=O)(=O)[N-]C(=O)C2=C(C(F)F)N=CO2)CC1	REAL250004842625	0	27	-1.0	-55.16	260.93	-1.39	-56.55
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004842626	0	31	-1.0	-52.49	293.83	2.24	-50.25
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=CC=NN32)CC1	REAL250004842627	0	30	-1.0	-53.71	275.44	2.23	-51.48
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C(N)=O)N=C2)CC1	REAL250004842628	0	34	-1.0	-49.90	308.42	-1.19	-51.09
CC1(S(=O)(=O)[N-]C(=O)C2=CN3CCOCC3=N2)CC1	REAL250004842629	0	33	-1.0	-61.16	290.75	0.82	-60.34
CCOC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)C	REAL250004842630	0	37	-1.0	-52.94	305.34	3.50	-49.44
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)C	REAL250004842631	0	37	-1.0	-47.01	303.88	1.10	-45.91
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842632	0	34	-1.0	-46.81	279.23	0.25	-46.56
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842633	0	30	-1.0	-48.75	272.19	1.84	-46.91
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CO2)CC1	REAL250004842634	0	32	-1.0	-51.42	288.99	3.38	-48.04
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(N)=O)O2)CC1	REAL250004842635	0	33	-1.0	-68.15	290.67	-1.12	-69.27
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842636	0	34	-1.0	-47.82	289.21	-0.09	-47.91
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(F)=C1F	REAL250004842637	0	31	-1.0	-58.46	285.37	3.95	-54.51
CC(=O)N[C@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842638	0	40	-1.0	-61.04	327.77	2.42	-58.62
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)N=C2C=C1	REAL250004842639	0	34	-1.0	-62.20	304.37	4.15	-58.05
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NC=CC=C3S2)CC1	REAL250004842640	0	30	-1.0	-57.20	287.33	2.64	-54.56
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842641	0	30	-1.0	-49.13	268.78	0.02	-49.11
CC1(S(=O)(=O)[N-]C(=O)C2=NC=C3C=CC=CN32)CC1	REAL250004842642	0	31	-1.0	-62.85	279.91	3.51	-59.34
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC2CCC2)CC1	REAL250004842643	0	38	-1.0	-51.30	313.14	3.90	-47.40
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842644	0	33	-1.0	-49.47	292.08	2.41	-47.06
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004842645	0	31	-1.0	-53.77	284.13	3.54	-50.23
CC1(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)CC1	REAL250004842646	0	35	-1.0	-54.10	285.97	3.89	-50.21
CC1(Br)CC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842647	0	28	-1.0	-50.38	264.86	2.77	-47.61
CC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCC2)CC1	REAL250004842648	0	31	-1.0	-47.89	273.52	2.80	-45.09
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCCCO1	REAL250004842649	0	41	-1.0	-56.21	322.60	3.73	-52.48
CC(=CC1CCC(C)CC1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842650	0	44	-1.0	-53.13	343.87	5.88	-47.25
CN1N=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C2=CC=CC=C21	REAL250004842651	0	34	-1.0	-63.83	303.97	3.02	-60.81
CC1OC(C)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1C	REAL250004842652	0	38	-1.0	-52.37	301.44	2.66	-49.71
CN1C(=O)CN(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C1=O	REAL250004842653	0	33	-1.0	-54.17	299.40	0.71	-53.46
CC1(S(=O)(=O)[N-]C(=O)[C@]23CCC[C@H]2OCC3)CC1	REAL250004842654	0	36	-1.0	-52.02	292.84	1.87	-50.15
CSC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CO1	REAL250004842655	0	29	-1.0	-54.10	281.44	2.29	-51.81
CC1(S(=O)(=O)[N-]C(=O)C2=COC(C(F)F)=C2)CC1	REAL250004842656	0	28	-1.0	-52.95	271.57	2.15	-50.80
CC1(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)CC1	REAL250004842657	0	35	-1.0	-52.80	295.57	4.22	-48.58
CSCCCCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842658	0	40	-1.0	-50.33	347.34	5.12	-45.21
CC1(S(=O)(=O)[N-]C(=O)C=CSC2=CC=CC=C2)CC1	REAL250004842659	0	33	-1.0	-53.24	312.08	4.83	-48.41
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842660	0	35	-1.0	-65.97	298.93	1.57	-64.40
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CSC=C2)CC1	REAL250004842661	0	32	-1.0	-51.72	295.27	4.07	-47.65
CC1(S(=O)(=O)[N-]C(=O)CC2=C3CCCCN3N=C2)CC1	REAL250004842662	0	38	-1.0	-55.08	320.36	3.14	-51.94
CC1(S(=O)(=O)[N-]C(=O)C2(F)CCOCC2)CC1	REAL250004842663	0	32	-1.0	-49.13	274.84	0.90	-48.23
CC1C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1C1CC1	REAL250004842664	0	35	-1.0	-53.87	299.63	4.27	-49.60
CC1(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)CC1	REAL250004842665	0	35	-1.0	-53.10	290.29	3.83	-49.27
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC3CCC2C3)CC1	REAL250004842666	0	38	-1.0	-54.63	297.74	3.96	-50.67
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C	REAL250004842667	0	34	-1.0	-50.74	293.68	1.34	-49.40
CC1(S(=O)(=O)[N-]C(=O)CC2CC3=CC=CC=C3O2)CC1	REAL250004842668	0	36	-1.0	-57.53	311.55	4.02	-53.51
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(F)(F)CC2)CC1	REAL250004842669	0	37	-1.0	-46.91	303.26	3.75	-43.16
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842670	0	34	-1.0	-47.55	288.33	2.51	-45.04
COCCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004842671	0	35	-1.0	-51.63	313.85	0.79	-50.84
COC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C	REAL250004842672	0	38	-1.0	-55.75	319.65	3.83	-51.92
CC1(S(=O)(=O)[N-]C(=O)CC2(C3=CC=CC=C3)CC2)CC1	REAL250004842673	0	38	-1.0	-51.52	323.94	5.69	-45.83
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842674	0	31	-1.0	-63.80	277.59	1.68	-62.12
CC1CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)O1	REAL250004842675	0	35	-1.0	-51.03	288.57	1.48	-49.55
CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2C2CC23)CC1	REAL250004842676	0	36	-1.0	-51.62	280.01	3.67	-47.95
CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=C(Cl)C=C32)CC1	REAL250004842677	0	32	-1.0	-50.27	298.42	4.83	-45.44
CCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)=N1	REAL250004842678	0	34	-1.0	-54.95	298.29	2.30	-52.65
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C#N)N=C2)CC1	REAL250004842679	0	31	-1.0	-47.48	292.44	2.27	-45.21
CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C(F)F)=C2)CC1	REAL250004842680	0	30	-1.0	-55.17	283.44	2.29	-52.88
CCOC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCOC1	REAL250004842681	0	39	-1.0	-51.35	324.00	2.13	-49.22
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)C(C)(C)C	REAL250004842682	0	42	-1.0	-50.49	312.21	3.90	-46.59
CC1(S(=O)(=O)[N-]C(=O)C=CCCC2=CC=CC=C2)CC1	REAL250004842683	0	38	-1.0	-52.29	332.68	5.95	-46.34
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCNC1=O	REAL250004842684	0	35	-1.0	-50.71	287.52	0.16	-50.55
COC1=CN=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(F)=C1	REAL250004842685	0	31	-1.0	-58.16	284.15	0.61	-57.55
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004842686	0	37	-1.0	-49.96	320.37	3.11	-46.85
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN(C3CC3)C2=O)CC1	REAL250004842687	0	35	-1.0	-69.62	305.02	3.71	-65.91
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842688	0	30	-1.0	-57.82	275.24	1.97	-55.85
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842689	0	30	-1.0	-45.45	271.89	1.95	-43.50
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004842690	0	39	-1.0	-53.15	329.68	3.43	-49.72
CC1(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)CC1	REAL250004842691	0	26	-1.0	-47.17	257.79	1.60	-45.57
CC1(S(=O)(=O)[N-]C(=O)C2=CN(C(F)F)N=C2)CC1	REAL250004842692	0	28	-1.0	-51.02	271.99	1.05	-49.97
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004842693	0	34	-1.0	-53.51	310.24	4.47	-49.04
CCOCCCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842694	0	40	-1.0	-51.54	336.63	3.13	-48.41
CC1(S(=O)(=O)[N-]C(=O)C2=NC=C3CCCCN32)CC1	REAL250004842695	0	35	-1.0	-58.37	296.66	3.08	-55.29
CCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C2CC2)=N1	REAL250004842696	0	38	-1.0	-56.89	329.80	3.87	-53.02
CC1(S(=O)(=O)[N-]C(=O)C2CCC23CCOCC3)CC1	REAL250004842697	0	39	-1.0	-52.73	311.32	2.42	-50.31
CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=CN=C3N=C2)CC1	REAL250004842698	0	30	-1.0	-48.03	275.78	4.30	-43.73
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NC=CC=C3C=C2)CC1	REAL250004842699	0	33	-1.0	-61.22	295.34	3.56	-57.66
CCOC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCCC1	REAL250004842700	0	41	-1.0	-54.49	327.31	4.72	-49.77
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842701	0	35	-1.0	-51.73	293.88	4.30	-47.43
CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C2CCCC2)CC1	REAL250004842702	0	37	-1.0	-50.49	315.25	3.68	-46.81
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C	REAL250004842703	0	34	-1.0	-53.90	295.99	2.18	-51.72
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC3CC3)N=C2)CC1	REAL250004842704	0	35	-1.0	-52.92	311.47	3.30	-49.62
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=NN1CCC#N	REAL250004842705	0	35	-1.0	-53.47	316.85	2.67	-50.80
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3C=CNC3=C2)CC1	REAL250004842706	0	31	-1.0	-56.52	280.22	1.31	-55.21
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)N=C1	REAL250004842707	0	36	-1.0	-57.10	312.99	3.54	-53.56
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)CC1	REAL250004842708	0	36	-1.0	-56.22	292.79	2.80	-53.42
CSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842709	0	30	-1.0	-56.23	283.33	0.61	-55.62
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C3CC3)O2)CC1	REAL250004842710	0	31	-1.0	-53.90	284.61	0.62	-53.28
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004842711	0	30	-1.0	-53.09	274.03	-0.65	-53.74
CN1CCC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C1=O	REAL250004842712	0	35	-1.0	-66.19	297.62	2.52	-63.67
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842713	0	40	-1.0	-52.42	313.42	4.86	-47.56
CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)SC=N2)CC1	REAL250004842714	0	31	-1.0	-58.37	287.13	2.23	-56.14
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004842715	0	34	-1.0	-51.46	307.12	4.22	-47.24
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=N2)CC1	REAL250004842716	0	30	-1.0	-53.80	276.47	2.22	-51.58
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C1CC1	REAL250004842717	0	38	-1.0	-54.70	324.42	3.55	-51.15
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2F)CC1	REAL250004842718	0	32	-1.0	-56.63	292.06	4.31	-52.32
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(F)C=C2)CC1	REAL250004842719	0	32	-1.0	-50.38	292.95	4.34	-46.04
CC1=NC(C(C)C)=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842720	0	38	-1.0	-46.84	323.95	2.94	-43.90
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN3N=CC=C23)CC1	REAL250004842721	0	31	-1.0	-55.50	275.50	3.11	-52.39
CC1(S(=O)(=O)[N-]C(=O)C2CCC3=NN=CN3CC2)CC1	REAL250004842722	0	37	-1.0	-55.28	307.98	4.62	-50.66
CC1(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)CC1	REAL250004842723	0	32	-1.0	-64.71	275.37	0.29	-64.42
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842724	0	31	-1.0	-51.24	273.16	-1.47	-52.71
CC1(S(=O)(=O)[N-]C(=O)C2=C(C(F)(F)F)N=CO2)CC1	REAL250004842725	0	27	-1.0	-50.76	267.23	-1.21	-51.97
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)C3(C)CC3)CC2)=C1	REAL250004842726	0	34	-1.0	-48.82	298.12	3.63	-45.19
CN1C=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC1=O	REAL250004842727	0	30	-1.0	-61.31	275.72	1.55	-59.76
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004842728	0	37	-1.0	-54.21	308.21	0.16	-54.05
CC1(S(=O)(=O)[N-]C(=O)C23CCC[NH+](CCC2)C3)CC1	REAL250004842729	0	41	0.0	-58.84	311.27	3.65	-55.19
CC1(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)CC1	REAL250004842730	0	33	-1.0	-54.12	292.07	4.51	-49.61
CC1(S(=O)(=O)[N-]C(=O)C2=C(C(F)F)C=CS2)CC1	REAL250004842731	0	28	-1.0	-59.22	273.19	2.99	-56.23
CC1(S(=O)(=O)[N-]C(=O)CC2CCC(C)(C)CO2)CC1	REAL250004842732	0	41	-1.0	-53.89	327.51	3.72	-50.17
CC(C)(CC(=O)[N-]S(=O)(=O)C1(C)CC1)CC(F)F	REAL250004842733	0	36	-1.0	-47.81	294.37	3.28	-44.53
CC1(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)CC1	REAL250004842734	0	35	-1.0	-50.60	284.79	3.81	-46.79
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C	REAL250004842735	0	35	-1.0	-59.80	300.21	4.01	-55.79
CC1(S(=O)(=O)[N-]C(=O)CN2N=CC3=CC=CN=C32)CC1	REAL250004842736	0	33	-1.0	-62.76	300.21	2.55	-60.21
CC(C)N1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842737	0	38	-1.0	-49.26	311.22	2.19	-47.07
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC(F)(F)C2)CC1	REAL250004842738	0	31	-1.0	-45.79	272.97	2.74	-43.05
CC(C)OC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC1	REAL250004842739	0	38	-1.0	-50.52	303.05	2.91	-47.61
CC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)CC1	REAL250004842740	0	32	-1.0	-48.86	277.75	-0.73	-49.59
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842741	0	34	-1.0	-60.67	293.47	2.90	-57.77
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CSC=C2)CC1	REAL250004842742	0	29	-1.0	-52.98	276.65	3.24	-49.74
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(Cl)C=N2)CC1	REAL250004842743	0	30	-1.0	-53.51	286.82	2.64	-50.87
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CO1	REAL250004842744	0	36	-1.0	-55.08	315.25	0.25	-54.83
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)CC1	REAL250004842745	0	35	-1.0	-50.62	301.12	4.57	-46.05
CC1(S(=O)(=O)[N-]C(=O)CCC2CC(C)(C)CO2)CC1	REAL250004842746	0	41	-1.0	-51.34	334.91	2.99	-48.35
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)(C1)C2	REAL250004842747	0	41	-1.0	-53.10	337.54	5.14	-47.96
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC(C2)S3)CC1	REAL250004842748	0	36	-1.0	-50.86	294.29	3.91	-46.95
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCO[C@H]2C2CC2)CC1	REAL250004842749	0	36	-1.0	-50.54	301.57	2.59	-47.95
CC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2C(F)F)CC1	REAL250004842750	0	28	-1.0	-61.52	273.21	2.92	-58.60
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842751	0	37	-1.0	-61.61	320.70	3.23	-58.38
CC1(S(=O)(=O)[N-]C(=O)CCCCC2=CC=CC=C2)CC1	REAL250004842752	0	40	-1.0	-50.23	341.01	6.12	-44.11
CC1(S(=O)(=O)[N-]C(=O)CC2CC(C)(C)CO2)CC1	REAL250004842753	0	38	-1.0	-55.48	313.36	2.87	-52.61
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842754	0	35	-1.0	-51.30	290.46	1.32	-49.98
CC1(S(=O)(=O)[N-]C(=O)CNC(=O)N2CCCC2)CC1	REAL250004842755	0	37	-1.0	-49.55	314.99	0.45	-49.10
CCN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842756	0	38	-1.0	-51.61	323.73	4.14	-47.47
CC1=CN2N=CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=C2N=C1	REAL250004842757	0	33	-1.0	-66.05	299.23	2.66	-63.39
CC1(S(=O)(=O)[N-]C(=O)CC2CCC3(CCC3)O2)CC1	REAL250004842758	0	39	-1.0	-57.96	320.78	3.80	-54.16
C=C1CCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842759	0	35	-1.0	-50.70	291.14	3.75	-46.95
CC1(S(=O)(=O)[N-]C(=O)C2CCOC3(CCC3)C2)CC1	REAL250004842760	0	39	-1.0	-51.32	314.45	2.77	-48.55
CC1(S(=O)(=O)[N-]C(=O)C2CCC=CCCC2)CC1	REAL250004842761	0	38	-1.0	-50.61	297.14	4.16	-46.45
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842762	0	35	-1.0	-54.23	297.75	3.18	-51.05
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CC2)CC1	REAL250004842763	0	32	-1.0	-51.82	282.82	2.93	-48.89
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842764	0	30	-1.0	-46.04	272.03	1.95	-44.09
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCCO1	REAL250004842765	0	35	-1.0	-56.52	288.42	2.50	-54.02
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC(F)(F)C3)CC1	REAL250004842766	0	35	-1.0	-49.71	305.46	4.10	-45.61
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004842767	0	33	-1.0	-51.42	302.87	2.26	-49.16
CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=CC=N2)CC1	REAL250004842768	0	34	-1.0	-54.08	303.86	2.34	-51.74
CCN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842769	0	32	-1.0	-53.05	293.18	4.40	-48.65
CC1C2=CNN=C2CCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842770	0	38	-1.0	-52.23	312.01	2.11	-50.12
CC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)CC1	REAL250004842771	0	35	-1.0	-52.25	286.81	4.01	-48.24
COC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCSC1	REAL250004842772	0	33	-1.0	-49.91	287.67	1.19	-48.72
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C(F)F)CC1	REAL250004842773	0	30	-1.0	-57.61	274.92	2.21	-55.40
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842774	0	37	-1.0	-61.08	316.85	3.52	-57.56
CC1(S(=O)(=O)[N-]C(=O)C2(C3CCCCC3)CC2)CC1	REAL250004842775	0	41	-1.0	-52.62	324.00	5.36	-47.26
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842776	0	31	-1.0	-57.75	282.34	2.21	-55.54
CC1CCC2=C(C1)C(C(=O)[N-]S(=O)(=O)C1(C)CC1)=NN2	REAL250004842777	0	38	-1.0	-61.27	317.41	2.47	-58.80
CC1CCC2=NNC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=C2C1	REAL250004842777	1	38	-1.0	-51.24	317.36	2.45	-48.79
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842778	0	36	-1.0	-51.73	298.28	2.26	-49.47
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(N)=O)C2)CC1	REAL250004842779	0	35	-1.0	-62.69	296.35	-0.68	-63.37
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842780	0	35	-1.0	-51.87	288.80	3.73	-48.14
CC1(S(=O)(=O)[N-]C(=O)C2=NSC3=CC=CC=C32)CC1	REAL250004842781	0	30	-1.0	-57.64	283.47	3.01	-54.63
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2=CC=CC=C2)CC1	REAL250004842782	0	38	-1.0	-51.80	324.96	5.88	-45.92
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842783	0	32	-1.0	-58.16	290.66	1.78	-56.38
CC1(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)CC1	REAL250004842784	0	31	-1.0	-53.19	273.07	2.49	-50.70
CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCC(=O)C3=C2)CC1	REAL250004842785	0	34	-1.0	-63.80	302.92	1.53	-62.27
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1C	REAL250004842786	0	36	-1.0	-55.55	312.85	4.34	-51.21
CCN1N=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1C1CC1	REAL250004842787	0	38	-1.0	-62.30	330.20	3.69	-58.61
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842788	0	32	-1.0	-61.90	290.61	-0.76	-62.66
CN1C=NC2=CC=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)N=C21	REAL250004842789	0	33	-1.0	-59.50	298.37	3.56	-55.94
CC1=NNC2=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=CC=C12	REAL250004842790	0	34	-1.0	-59.11	300.63	2.55	-56.56
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC(C)=C1C#N	REAL250004842791	0	35	-1.0	-48.32	313.29	4.56	-43.76
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842792	0	35	-1.0	-56.56	296.04	2.32	-54.24
CC1(S(=O)(=O)[N-]C(=O)C2CN(S(C)(=O)=O)C2)CC1	REAL250004842793	0	33	-1.0	-50.65	302.83	-1.95	-52.60
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N(C)C1=O	REAL250004842794	0	32	-1.0	-51.74	285.89	1.81	-49.93
CC1(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)CC1	REAL250004842795	0	29	-1.0	-46.69	267.55	0.91	-45.78
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004842796	0	37	-1.0	-48.87	325.07	1.25	-47.62
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C(=O)N1	REAL250004842797	0	37	-1.0	-66.45	319.65	1.83	-64.62
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842798	0	32	-1.0	-61.25	291.09	3.72	-57.53
CC1(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)CC1	REAL250004842799	0	35	-1.0	-50.79	288.57	3.91	-46.88
CC1(S(=O)(=O)[N-]C(=O)C2=C(C(F)F)SC=C2)CC1	REAL250004842800	0	28	-1.0	-59.52	273.22	3.02	-56.50
CC1=CC(C)=NN1CCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842801	0	40	-1.0	-55.58	342.20	3.59	-51.99
CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC3=CC=CN=C32)CC1	REAL250004842802	0	32	-1.0	-69.28	289.32	2.05	-67.23
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCO1	REAL250004842803	0	41	-1.0	-51.19	327.55	3.09	-48.10
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2CCOC3)CC1	REAL250004842804	0	36	-1.0	-55.97	302.36	3.20	-52.77
CC1(S(=O)(=O)[N-]C(=O)CC2CCCC2(F)F)CC1	REAL250004842805	0	34	-1.0	-48.85	290.78	3.49	-45.36
COC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CS(=O)(=O)C1	REAL250004842806	0	32	-1.0	-50.83	288.65	-2.66	-53.49
CC1(S(=O)(=O)[N-]C(=O)CC2CCC(C3CC3)O2)CC1	REAL250004842807	0	39	-1.0	-57.17	325.47	4.08	-53.09
CC1(S(=O)(=O)[N-]C(=O)C2CC[C@@H]3C[C@@H]3CC2)CC1	REAL250004842808	0	38	-1.0	-51.38	293.00	4.28	-47.10
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842809	0	32	-1.0	-49.84	291.06	4.18	-45.66
CCCCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842810	0	37	-1.0	-53.73	312.36	4.29	-49.44
CC1=CC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=NO1	REAL250004842811	0	30	-1.0	-57.91	272.80	1.94	-55.97
COC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CN=C1F	REAL250004842812	0	31	-1.0	-50.76	285.11	1.76	-49.00
CC1=CC(Cl)=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842813	0	30	-1.0	-54.27	288.46	2.36	-51.91
CC1(C2=CC=CC=C2C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842814	0	38	-1.0	-53.58	318.44	5.71	-47.87
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842815	0	42	-1.0	-53.41	313.78	3.86	-49.55
CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CCSCC2)CC1	REAL250004842816	0	33	-1.0	-44.13	292.29	2.79	-41.34
CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC32CCC2)CC1	REAL250004842817	0	37	-1.0	-53.32	303.88	2.73	-50.59
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842818	0	30	-1.0	-51.28	273.55	1.94	-49.34
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C3CC3)N=C2N)CC1	REAL250004842819	0	35	-1.0	-46.96	306.48	1.91	-45.05
CC1=CC(C#N)=CC(C)=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842820	0	35	-1.0	-50.08	315.49	4.39	-45.69
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842821	0	35	-1.0	-51.32	308.07	2.78	-48.54
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CN3C=N2)CC1	REAL250004842822	0	31	-1.0	-60.76	282.13	4.51	-56.25
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=COC3=C(F)C=C2)CC1	REAL250004842823	0	31	-1.0	-53.50	285.77	3.53	-49.97
C=CC1(CC(=O)[N-]S(=O)(=O)C2(C)CC2)CCCCC1	REAL250004842824	0	41	-1.0	-48.95	313.02	4.44	-44.51
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842825	0	34	-1.0	-49.96	304.64	3.18	-46.78
CC1(S(=O)(=O)[N-]C(=O)C2=C3OC=CC3=CC(F)=C2)CC1	REAL250004842826	0	31	-1.0	-57.42	287.56	4.20	-53.22
CC1=C2C=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)OC2=CC=C1	REAL250004842827	0	34	-1.0	-55.81	304.71	4.10	-51.71
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842828	0	37	-1.0	-60.07	318.88	2.91	-57.16
CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CCC3)N=C2)CC1	REAL250004842829	0	35	-1.0	-53.32	303.95	2.84	-50.48
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NC=CC=C3O2)CC1	REAL250004842830	0	30	-1.0	-55.87	278.57	1.65	-54.22
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CCC2)CC1	REAL250004842831	0	35	-1.0	-51.64	297.41	3.40	-48.24
CC1=C(C=CC(=O)[N-]S(=O)(=O)C2(C)CC2)SC=N1	REAL250004842832	0	31	-1.0	-52.60	291.35	2.05	-50.55
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(Cl)C=C2)CC1	REAL250004842833	0	32	-1.0	-50.22	303.27	4.79	-45.43
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2OCC3)CC1	REAL250004842834	0	33	-1.0	-63.67	289.17	3.87	-59.80
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C(C(C)(C)C)O1	REAL250004842835	0	40	-1.0	-53.84	339.30	4.63	-49.21
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=NO1	REAL250004842836	0	33	-1.0	-52.10	294.93	2.67	-49.43
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842837	0	40	0.0	-40.19	314.23	3.65	-36.54
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842837	1	40	0.0	-40.15	314.24	3.66	-36.49
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842837	1	39	-1.0	-48.91	303.50	1.16	-47.75
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC(F)=C2)CC1	REAL250004842838	0	31	-1.0	-49.19	287.85	2.57	-46.62
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842839	0	35	-1.0	-50.09	292.08	1.68	-48.41
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842840	0	37	-1.0	-52.52	310.81	4.81	-47.71
COC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=NC=N1	REAL250004842841	0	30	-1.0	-51.20	277.41	-0.48	-51.68
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842842	0	30	-1.0	-53.44	277.25	-2.24	-55.68
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSCC(=O)N2)CC1	REAL250004842843	0	30	-1.0	-46.33	276.31	-0.58	-46.91
CC(C)(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C(F)F	REAL250004842844	0	33	-1.0	-46.17	279.78	2.74	-43.43
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842845	0	32	-1.0	-50.55	276.31	0.73	-49.82
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(F)F)=NC=N2)CC1	REAL250004842846	0	29	-1.0	-50.13	278.50	1.96	-48.17
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(F)(F)F)O2)CC1	REAL250004842847	0	28	-1.0	-47.58	277.82	2.30	-45.28
CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2F)CC1	REAL250004842848	0	34	-1.0	-54.26	283.19	3.32	-50.94
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842849	0	40	-1.0	-53.60	310.78	3.86	-49.74
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)=C1	REAL250004842850	0	33	-1.0	-56.82	287.57	2.53	-54.29
CC(C)C1(C(=O)[N-]S(=O)(=O)C2(C)CC2)COC1	REAL250004842851	0	35	-1.0	-49.94	286.77	1.21	-48.73
CC1(S(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl)CC1	REAL250004842852	0	32	-1.0	-53.53	306.44	0.24	-53.29
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=COC3=CC=N2)CC1	REAL250004842853	0	30	-1.0	-59.84	275.31	1.58	-58.26
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC(=O)N1	REAL250004842854	0	37	-1.0	-57.08	323.59	2.16	-54.92
CC1(S(=O)(=O)[N-]C(=O)C23CCOC2CCCC3)CC1	REAL250004842855	0	39	-1.0	-52.84	303.46	2.64	-50.20
CCOC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842856	0	37	-1.0	-57.66	324.11	1.66	-56.00
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1C	REAL250004842857	0	33	-1.0	-58.72	288.81	2.47	-56.25
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842858	0	41	0.0	-69.09	332.15	3.49	-65.60
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(=O)N1	REAL250004842859	0	37	-1.0	-65.26	317.61	2.42	-62.84
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(F)C(Cl)=C2)CC1	REAL250004842860	0	27	-1.0	-42.43	271.83	1.82	-40.61
CC1(S(=O)(=O)[N-]C(=O)C2=CN3CCCCC3=N2)CC1	REAL250004842861	0	35	-1.0	-62.92	299.84	3.18	-59.74
CC1=NC2=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=CNC2=N1	REAL250004842862	0	33	-1.0	-76.24	296.44	2.03	-74.21
CC1=NC2=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=CN=C2N1	REAL250004842862	1	33	-1.0	-65.05	296.60	2.02	-63.03
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842863	0	35	-1.0	-50.99	301.92	3.29	-47.70
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(=O)N1	REAL250004842864	0	37	-1.0	-66.62	317.22	2.27	-64.35
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC3CC3)S2)CC1	REAL250004842865	0	35	-1.0	-53.54	320.35	5.25	-48.29
CC1(S(=O)(=O)[N-]C(=O)CC2CCCOCC2)CC1	REAL250004842866	0	38	-1.0	-49.28	299.52	2.03	-47.25
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004842867	0	32	-1.0	-52.97	292.96	2.29	-50.68
CC1(S(=O)(=O)[N-]C(=O)C23CCC(C)(CC2)OC3)CC1	REAL250004842868	0	39	-1.0	-51.09	311.29	2.46	-48.63
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004842869	0	40	-1.0	-52.67	312.48	4.19	-48.48
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)SN=N1	REAL250004842870	0	32	-1.0	-44.74	294.64	1.56	-43.18
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)COC1	REAL250004842871	0	38	-1.0	-51.61	306.30	1.87	-49.74
CC1(C2=CC=CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=C2)CC1	REAL250004842872	0	38	-1.0	-56.47	320.71	5.66	-50.81
CN1C=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)N=N1	REAL250004842873	0	30	-1.0	-62.88	272.65	0.30	-62.58
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842874	0	33	-1.0	-48.08	294.95	2.72	-45.36
CC1(C)C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C1(C)C	REAL250004842875	0	40	-1.0	-52.24	319.54	4.40	-47.84
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC(C)(C)C3)CC1	REAL250004842876	0	41	-1.0	-52.79	324.97	4.82	-47.97
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)CC(C)(C)C1	REAL250004842877	0	43	-1.0	-52.36	333.60	4.79	-47.57
CC(C)CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)C	REAL250004842878	0	42	-1.0	-50.30	325.96	5.14	-45.16
CC1(S(=O)(=O)[N-]C(=O)C2C3CCC(C3)C2(C)C)CC1	REAL250004842879	0	41	-1.0	-50.60	305.00	4.29	-46.31
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(C(N)=O)=C2)CC1	REAL250004842880	0	35	-1.0	-59.07	311.17	0.52	-58.55
C[C@@H](C(=O)[N-]S(=O)(=O)C1(C)CC1)N1C=NN=N1	REAL250004842881	0	29	-1.0	-50.10	265.05	0.73	-49.37
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2(C)CC2)CCC1	REAL250004842882	0	35	-1.0	-48.06	292.77	3.58	-44.48
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2F)CC1	REAL250004842883	0	29	-1.0	-51.98	279.59	3.62	-48.36
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C(N)=O)=C2)CC1	REAL250004842884	0	31	-1.0	-57.23	286.36	-1.77	-59.00
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(N)=O)=CC=N2)CC1	REAL250004842885	0	31	-1.0	-66.54	285.01	-1.96	-68.50
CC1(S(=O)(=O)[N-]C(=O)COC2(C)CCCC2)CC1	REAL250004842886	0	38	-1.0	-54.38	310.21	3.44	-50.94
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CC=C3C=N2)CC1	REAL250004842887	0	33	-1.0	-60.97	296.31	3.54	-57.43
CC1(S(=O)(=O)[N-]C(=O)CCC2CC(F)(F)C2)CC1	REAL250004842888	0	34	-1.0	-48.23	299.54	3.79	-44.44
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=C1F	REAL250004842889	0	30	-1.0	-55.09	276.86	1.85	-53.24
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)CC1	REAL250004842890	0	33	-1.0	-51.79	278.62	1.61	-50.18
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842891	0	37	-1.0	-50.08	309.74	4.25	-45.83
CC1(S(=O)(=O)[N-]C(=O)COC2=CC=C(F)C=N2)CC1	REAL250004842892	0	31	-1.0	-51.24	289.45	1.04	-50.20
CC1(S(=O)(=O)[N-]C(=O)CC2COCC(C)(C)O2)CC1	REAL250004842893	0	39	-1.0	-55.07	319.05	1.99	-53.08
CC1(S(=O)(=O)[N-]C(=O)C2CCOC(C)(C)C2)CC1	REAL250004842894	0	38	-1.0	-51.61	304.57	2.06	-49.55
CC1(S(=O)(=O)[N-]C(=O)CCCCC(F)(F)F)CC1	REAL250004842895	0	33	-1.0	-47.96	299.24	3.48	-44.48
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H](OC(F)F)C2)CC1	REAL250004842896	0	32	-1.0	-52.07	288.90	1.38	-50.69
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842897	0	39	-1.0	-58.44	329.34	3.87	-54.57
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842898	0	37	-1.0	-49.03	297.71	3.65	-45.38
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C2CC2)CC1	REAL250004842899	0	38	-1.0	-53.44	308.09	4.63	-48.81
COC1CCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842900	0	35	-1.0	-56.44	291.83	1.84	-54.60
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)CC1	REAL250004842901	0	35	-1.0	-49.32	274.13	4.08	-45.24
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004842902	0	34	-1.0	-56.53	298.14	2.71	-53.82
CCC1=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CS1	REAL250004842903	0	30	-1.0	-57.09	283.39	1.46	-55.63
CC1(S(=O)(=O)[N-]C(=O)C2CCC3CC3CC2)CC1	REAL250004842904	0	38	-1.0	-51.45	293.10	4.26	-47.19
CC1(S(=O)(=O)[N-]C(=O)CC2CCC=CCC2)CC1	REAL250004842905	0	38	-1.0	-49.99	302.75	4.41	-45.58
CC1(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)CC1	REAL250004842906	0	33	-1.0	-52.76	277.15	1.68	-51.08
CC1(S(=O)(=O)[N-]C(=O)C2=CCCC(C)(C)C2)CC1	REAL250004842907	0	38	-1.0	-54.45	305.87	4.32	-50.13
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCCO1	REAL250004842908	0	39	-1.0	-53.60	317.01	1.23	-52.37
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN=C2)CC1	REAL250004842909	0	31	-1.0	-52.71	281.42	2.51	-50.20
CSC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842910	0	35	-1.0	-54.53	314.09	4.67	-49.86
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)O2)CC1	REAL250004842911	0	32	-1.0	-55.34	290.08	3.49	-51.85
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)=C1	REAL250004842912	0	38	-1.0	-51.50	322.89	3.55	-47.95
CN1N=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1C(F)F	REAL250004842913	0	31	-1.0	-58.20	287.28	1.49	-56.71
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3SCCN23)CC1	REAL250004842914	0	30	-1.0	-54.91	281.06	2.29	-52.62
CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)CC1	REAL250004842915	0	36	-1.0	-54.71	291.72	4.38	-50.33
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842916	0	38	-1.0	-52.34	304.52	4.39	-47.95
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842917	0	37	-1.0	-53.62	309.97	5.26	-48.36
CC(=O)N1CSC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842918	0	33	-1.0	-59.02	294.42	2.13	-56.89
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842919	0	31	-1.0	-70.85	279.11	2.68	-68.17
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3SC=NC3=C2)CC1	REAL250004842920	0	30	-1.0	-56.47	285.26	2.55	-53.92
CC1(S(=O)(=O)[N-]C(=O)CC2=NOC(C3CC3)=C2)CC1	REAL250004842921	0	34	-1.0	-57.53	304.43	3.53	-54.00
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)CC1	REAL250004842922	0	32	-1.0	-53.55	286.55	4.27	-49.28
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2Cl)CC1	REAL250004842923	0	32	-1.0	-55.21	300.80	4.70	-50.51
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC(F)=C2)CC1	REAL250004842924	0	32	-1.0	-51.96	292.96	4.34	-47.62
COC1=CC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842925	0	33	-1.0	-53.54	302.34	3.96	-49.58
CC1(S(=O)(=O)[N-]C(=O)COC2CCCCCC2)CC1	REAL250004842926	0	41	-1.0	-53.02	325.45	4.13	-48.89
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)CC1	REAL250004842927	0	38	-1.0	-51.72	297.05	4.29	-47.43
COC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCCCC1	REAL250004842928	0	41	-1.0	-52.55	309.48	2.25	-50.30
CC(=O)NC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)C	REAL250004842929	0	40	-1.0	-46.90	316.67	1.10	-45.80
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C2CCC2)CC1	REAL250004842930	0	38	-1.0	-55.43	313.98	5.62	-49.81
CC1(C2=CC=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=C2)CC1	REAL250004842931	0	38	-1.0	-54.32	320.69	5.67	-48.65
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC3CC3)C=C2)CC1	REAL250004842932	0	36	-1.0	-53.10	314.70	4.15	-48.95
CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC3=NC=NC=C32)CC1	REAL250004842933	0	31	-1.0	-50.11	280.99	1.34	-48.77
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842934	0	30	-1.0	-49.83	273.43	1.74	-48.09
CN1N=CC(Cl)=C1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842935	0	31	-1.0	-49.28	294.27	1.79	-47.49
CC1(S(=O)(=O)[N-]C(=O)C2=CN3CCOCC3=C2)CC1	REAL250004842936	0	34	-1.0	-59.28	296.15	1.93	-57.35
CC1(S(=O)(=O)[N-]C(=O)CC2CCC3CC3C2)CC1	REAL250004842937	0	38	-1.0	-50.92	304.17	4.60	-46.32
CC1=NSC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842938	0	27	-1.0	-48.63	261.99	1.31	-47.32
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CC=CN3C=N2)CC1	REAL250004842939	0	31	-1.0	-68.89	280.77	4.28	-64.61
CC1=CC=CN2N=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=C12	REAL250004842940	0	34	-1.0	-63.45	304.52	3.34	-60.11
CN1N=CC2=NC=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=C21	REAL250004842941	0	33	-1.0	-49.45	298.39	1.22	-48.23
CCOCCOCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842942	0	38	-1.0	-49.88	327.62	1.04	-48.84
CC1(S(=O)(=O)[N-]C(=O)COC2(C)CCOCC2)CC1	REAL250004842943	0	39	-1.0	-54.01	316.38	1.68	-52.33
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCCO2)CC1	REAL250004842944	0	36	-1.0	-56.10	305.20	2.52	-53.58
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCNC(=O)C2)CC1	REAL250004842945	0	35	-1.0	-55.90	292.13	-0.35	-56.25
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842946	0	31	-1.0	-50.23	288.49	3.54	-46.69
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)(C)C	REAL250004842947	0	40	-1.0	-47.30	321.24	1.79	-45.51
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3(F)F)C2)CC1	REAL250004842948	0	32	-1.0	-52.22	289.27	3.63	-48.59
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C2CC2)CC1	REAL250004842949	0	35	-1.0	-55.74	298.06	5.17	-50.57
CC1(S(=O)(=O)[N-]C(=O)C=CC2=NC=CS2)CC1	REAL250004842950	0	28	-1.0	-51.66	274.18	1.63	-50.03
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1C	REAL250004842951	0	35	-1.0	-54.67	303.70	3.24	-51.43
COC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CS1	REAL250004842952	0	29	-1.0	-60.58	275.32	2.40	-58.18
CC1(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CCC3)CC1	REAL250004842953	0	32	-1.0	-50.43	285.36	3.61	-46.82
COCC1(CC(=O)[N-]S(=O)(=O)C2(C)CC2)CCCC1	REAL250004842954	0	41	-1.0	-51.09	326.12	2.99	-48.10
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCCO1	REAL250004842955	0	37	-1.0	-52.05	308.95	3.03	-49.02
CC1(S(=O)(=O)[N-]C(=O)C2=NN3C=CNC(=O)C3=C2)CC1	REAL250004842956	0	31	-1.0	-66.01	288.43	-0.29	-66.30
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842957	0	34	-1.0	-50.92	294.40	1.03	-49.89
CC1(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])CC1	REAL250004842958	0	29	-1.0	-51.37	267.21	1.94	-49.43
C[C@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842959	0	43	-1.0	-50.85	335.66	5.25	-45.60
CC1=CC(COCC(=O)[N-]S(=O)(=O)C2(C)CC2)=NO1	REAL250004842960	0	34	-1.0	-52.78	307.29	2.20	-50.58
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)=N1	REAL250004842961	0	37	-1.0	-54.33	319.79	3.06	-51.27
CCCN1N=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C	REAL250004842962	0	37	-1.0	-53.06	318.33	2.97	-50.09
CC1(S(=O)(=O)[N-]C(=O)COCC(F)(F)F)CC1	REAL250004842963	0	28	-1.0	-52.39	270.76	1.44	-50.95
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCCO1	REAL250004842964	0	38	-1.0	-57.58	306.28	2.88	-54.70
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC2(CCC2)C3)CC1	REAL250004842965	0	42	-1.0	-51.21	341.07	5.76	-45.45
CC1(S(=O)(=O)[N-]C(=O)C2=C3SC=CC3=NC=C2)CC1	REAL250004842966	0	30	-1.0	-53.64	284.01	2.63	-51.01
CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2COC3)CC1	REAL250004842967	0	30	-1.0	-54.50	273.07	0.53	-53.97
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842968	0	35	-1.0	-54.22	301.82	5.06	-49.16
CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3(C)C)CC1	REAL250004842969	0	41	-1.0	-53.75	311.43	4.27	-49.48
CC1(S(=O)(=O)[N-]C(=O)C2(C3CCCO3)CCC2)CC1	REAL250004842970	0	39	-1.0	-48.68	310.58	3.31	-45.37
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CCC3)N=C2)CC1	REAL250004842971	0	37	-1.0	-51.28	315.05	3.91	-47.37
CC1(S(=O)(=O)[N-]C(=O)CN2C=C(C#N)C=N2)CC1	REAL250004842972	0	29	-1.0	-52.17	278.11	1.64	-50.53
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)SC2=N1	REAL250004842973	0	31	-1.0	-48.08	295.08	3.56	-44.52
CC1(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)CC1	REAL250004842974	0	30	-1.0	-48.43	273.00	1.95	-46.48
CC1=CC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842975	0	37	-1.0	-50.84	315.22	4.06	-46.78
CC1(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)CC1	REAL250004842976	0	33	-1.0	-54.49	271.39	1.95	-52.54
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=NC=C2)CC1	REAL250004842977	0	34	-1.0	-51.75	299.59	3.36	-48.39
CC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004842978	0	40	-1.0	-49.64	332.87	5.64	-44.00
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C(C)O1	REAL250004842979	0	34	-1.0	-54.47	298.38	3.45	-51.02
CCC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C(C)O1	REAL250004842980	0	34	-1.0	-53.65	298.38	3.45	-50.20
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842981	0	36	-1.0	-57.65	299.98	3.28	-54.37
CN1N=NC2=CC=CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=C21	REAL250004842982	0	33	-1.0	-50.28	291.67	1.27	-49.01
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842983	0	32	-1.0	-48.15	272.46	0.97	-47.18
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004842984	0	35	-1.0	-60.31	309.39	2.88	-57.43
CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2C(=O)NCC3)CC1	REAL250004842985	0	33	-1.0	-74.18	293.55	0.96	-73.22
COC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCCOC1	REAL250004842986	0	39	-1.0	-52.97	315.25	1.99	-50.98
CN1C=CC2=CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CC=C21	REAL250004842987	0	35	-1.0	-60.76	307.87	4.93	-55.83
CC1(S(=O)(=O)[N-]C(=O)C2=C(F)C=C3OC=CC3=C2)CC1	REAL250004842988	0	31	-1.0	-57.78	286.11	3.57	-54.21
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004842989	0	42	-1.0	-49.80	329.06	4.51	-45.29
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004842990	0	38	-1.0	-53.03	325.94	5.79	-47.24
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C(C)O1	REAL250004842991	0	37	-1.0	-53.18	319.88	4.23	-48.95
CN1C=CC2=CC=NC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=C21	REAL250004842992	0	34	-1.0	-60.33	300.59	2.64	-57.69
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)OC=N1	REAL250004842993	0	30	-1.0	-51.66	270.85	-0.92	-52.58
CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CCC3)OC=N2)CC1	REAL250004842994	0	34	-1.0	-57.08	297.20	0.48	-56.60
CC(C)(C)C1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004842995	0	39	-1.0	-52.07	325.73	3.67	-48.40
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NC=CC=C3N=C2)CC1	REAL250004842996	0	32	-1.0	-55.48	290.57	1.68	-53.80
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=CS1	REAL250004842997	0	27	-1.0	-56.03	257.01	0.73	-55.30
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)CC1	REAL250004842998	0	37	-1.0	-52.85	296.62	3.61	-49.24
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N(C)N=C1	REAL250004842999	0	37	-1.0	-51.07	309.46	3.19	-47.88
CC1(S(=O)(=O)[N-]C(=O)C2=CSC3=NC=CN23)CC1	REAL250004843000	0	28	-1.0	-48.08	266.29	2.83	-45.25
CSC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)C	REAL250004843001	0	34	-1.0	-49.37	296.83	3.04	-46.33
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C(N)=O)C=N2)CC1	REAL250004843002	0	30	-1.0	-48.50	281.90	-3.75	-52.25
CN1N=C(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843003	0	38	-1.0	-50.74	317.42	3.74	-47.00
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC(C)=N1	REAL250004843004	0	33	-1.0	-52.08	292.62	2.62	-49.46
CC1(S(=O)(=O)[N-]C(=O)[C@]2(F)C[C@H]2C2=CC=CC=C2)CC1	REAL250004843005	0	35	-1.0	-51.42	309.94	5.11	-46.31
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=C(F)C=C1	REAL250004843006	0	34	-1.0	-48.64	299.94	4.33	-44.31
CC1(S(=O)(=O)[N-]C(=O)C2CCCC3=NC=NN32)CC1	REAL250004843007	0	34	-1.0	-54.68	291.77	3.34	-51.34
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C(F)(F)F)CC1	REAL250004843008	0	34	-1.0	-49.79	297.45	3.55	-46.24
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)N=C1	REAL250004843009	0	37	-1.0	-55.81	321.50	2.33	-53.48
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCO1	REAL250004843010	0	36	-1.0	-55.26	304.88	0.27	-54.99
CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3(C)C)CC1	REAL250004843011	0	41	-1.0	-53.75	311.43	4.27	-49.48
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843012	0	32	-1.0	-60.24	281.36	2.39	-57.85
C#CC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCC1	REAL250004843013	0	33	-1.0	-52.82	285.58	3.58	-49.24
CN1C=CC(C(C)(C)C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004843014	0	37	-1.0	-62.76	315.52	2.77	-59.99
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)CC1	REAL250004843015	0	32	-1.0	-46.39	283.22	2.95	-43.44
CCC1=NN(C)C(CC)=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843016	0	40	-1.0	-57.14	342.43	3.28	-53.86
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(F)N=C2)CC1	REAL250004843017	0	31	-1.0	-50.21	287.84	2.45	-47.76
CC1(S(=O)(=O)[N-]C(=O)C2(N3C=CN=N3)CC2)CC1	REAL250004843018	0	31	-1.0	-47.67	277.20	1.28	-46.39
CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)CC3)CC1	REAL250004843019	0	38	-1.0	-53.81	299.23	4.11	-49.70
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NC=NN3C=C2)CC1	REAL250004843020	0	30	-1.0	-50.64	276.28	3.58	-47.06
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)CC1	REAL250004843021	0	36	-1.0	-51.93	286.99	1.78	-50.15
CN1N=CC2=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)N=CN=C21	REAL250004843022	0	32	-1.0	-49.83	292.01	1.89	-47.94
CC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004843023	0	31	-1.0	-54.86	288.18	4.32	-50.54
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843024	0	37	-1.0	-51.53	305.09	2.36	-49.17
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843025	0	31	-1.0	-51.06	276.89	1.27	-49.79
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CCF)CC1	REAL250004843026	0	31	-1.0	-47.11	278.47	2.18	-44.93
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=CS1	REAL250004843027	0	30	-1.0	-56.47	278.48	1.50	-54.97
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3SC=CN23)CC1	REAL250004843028	0	28	-1.0	-55.49	269.07	2.76	-52.73
CC1=NC=C(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004843029	0	33	-1.0	-49.13	304.73	2.50	-46.63
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC3=CC=CC=C3C2)CC1	REAL250004843030	0	38	-1.0	-53.55	318.30	5.35	-48.20
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004843031	0	34	-1.0	-61.06	300.90	2.45	-58.61
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843032	0	37	-1.0	-51.36	306.97	3.33	-48.03
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843033	0	30	-1.0	-44.42	271.26	2.43	-41.99
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843034	0	32	-1.0	-56.28	276.14	3.87	-52.41
CC1(S(=O)(=O)[N-]C(=O)C2(CC(F)F)CCC2)CC1	REAL250004843035	0	34	-1.0	-55.56	293.56	3.31	-52.25
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)CC1	REAL250004843036	0	32	-1.0	-45.45	281.34	3.47	-41.98
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(CCCC3)O2)CC1	REAL250004843037	0	35	-1.0	-56.28	300.19	3.76	-52.52
CC1(S(=O)(=O)[N-]C(=O)CN2CCNC(=O)C2)CC1	REAL250004843038	0	34	-1.0	-56.65	284.59	-3.23	-59.88
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843039	0	32	-1.0	-51.42	274.81	-0.60	-52.02
CCC1CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC1=O	REAL250004843040	0	39	-1.0	-49.59	318.44	3.81	-45.78
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=COC3=CC=C2F)CC1	REAL250004843041	0	31	-1.0	-62.86	289.64	3.35	-59.51
CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC23CCOCC3)CC1	REAL250004843042	0	37	-1.0	-47.78	315.19	2.36	-45.42
CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC23CCC3)CC1	REAL250004843043	0	33	-1.0	-48.03	294.24	3.72	-44.31
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCOC3)CC1	REAL250004843044	0	36	-1.0	-50.50	299.15	1.91	-48.59
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCCC3=N2)CC1	REAL250004843045	0	34	-1.0	-59.40	295.62	3.14	-56.26
CC1(S(=O)(=O)[N-]C(=O)C2CNC(=O)CC2(C)C)CC1	REAL250004843046	0	38	-1.0	-46.85	306.27	0.21	-46.64
CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2CCCC3)CC1	REAL250004843047	0	35	-1.0	-57.48	298.82	3.73	-53.75
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843048	0	40	-1.0	-52.02	317.62	4.34	-47.68
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)C3(C)CC3)C[C@@H]21	REAL250004843049	0	38	-1.0	-52.61	304.83	4.34	-48.27
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CC=N2)CC1	REAL250004843050	0	34	-1.0	-58.71	299.88	3.29	-55.42
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843051	0	31	-1.0	-57.31	276.88	1.78	-55.53
CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCNC(=O)C3=C2)CC1	REAL250004843052	0	33	-1.0	-64.28	297.24	-1.58	-65.86
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843053	0	33	-1.0	-51.44	295.12	2.51	-48.93
CC(=O)NC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843054	0	40	-1.0	-61.04	328.05	2.36	-58.68
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004843055	0	36	-1.0	-51.70	316.59	0.69	-51.01
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2CNC3=O)CC1	REAL250004843056	0	33	-1.0	-49.28	294.94	0.58	-48.70
CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3COC3)N=N2)CC1	REAL250004843057	0	32	-1.0	-52.89	289.71	-1.54	-54.43
CC1(S(=O)(=O)[N-]C(=O)C2=NN(CCF)C=C2)CC1	REAL250004843058	0	31	-1.0	-58.72	285.99	1.84	-56.88
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=C(F)N=C2)CC1	REAL250004843059	0	33	-1.0	-47.86	299.28	2.72	-45.14
CC1(S(=O)(=O)[N-]C(=O)C23OC4C5COCC4C2C53)CC1	REAL250004843060	0	36	-1.0	-58.11	300.25	0.79	-57.32
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)CC1	REAL250004843061	0	33	-1.0	-46.54	281.72	2.24	-44.30
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004843062	0	30	-1.0	-50.69	283.32	1.73	-48.96
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843063	0	39	-1.0	-49.98	308.66	4.04	-45.94
CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2CSC3)CC1	REAL250004843064	0	30	-1.0	-53.63	283.27	2.69	-50.94
CC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C2=C1	REAL250004843065	0	34	-1.0	-59.04	303.76	4.07	-54.97
CC1=CC=C2C(C(=O)[N-]S(=O)(=O)C3(C)CC3)=COC2=C1	REAL250004843066	0	34	-1.0	-57.53	303.73	4.08	-53.45
CC1(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CC3)CC1	REAL250004843067	0	29	-1.0	-50.69	272.57	3.17	-47.52
CC1(S(=O)(=O)[N-]C(=O)C(F)C2=CC=C(F)C=C2)CC1	REAL250004843068	0	31	-1.0	-48.85	287.02	3.86	-44.99
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843069	0	33	-1.0	-45.55	300.88	-0.63	-46.18
COCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)OC=C1	REAL250004843070	0	32	-1.0	-53.15	288.91	0.88	-52.27
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCCF)N=N2)CC1	REAL250004843071	0	33	-1.0	-56.14	303.26	1.13	-55.01
CN1N=CC2=C1SC(C(=O)[N-]S(=O)(=O)C1(C)CC1)=C2	REAL250004843072	0	31	-1.0	-52.90	295.03	2.20	-50.70
CC1(S(=O)(=O)[N-]C(=O)C2CC3C=CCC(C3)C2)CC1	REAL250004843073	0	39	-1.0	-49.22	282.99	4.93	-44.29
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004843074	0	31	-1.0	-52.29	278.78	0.64	-51.65
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)CC1	REAL250004843075	0	30	-1.0	-50.20	268.04	-1.89	-52.09
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004843076	0	34	-1.0	-52.35	299.33	1.83	-50.52
COC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CC(F)(F)C1	REAL250004843077	0	35	-1.0	-49.96	310.75	3.07	-46.89
CC1(S(=O)(=O)[N-]C(=O)COC2CCCOC2)CC1	REAL250004843078	0	36	-1.0	-52.15	304.16	1.27	-50.88
CC(C)(C)C1(C)CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843079	0	43	-1.0	-52.46	330.27	4.53	-47.93
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=NN1C	REAL250004843080	0	37	-1.0	-55.29	320.33	2.71	-52.58
CN1N=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1F	REAL250004843081	0	28	-1.0	-52.99	264.57	0.78	-52.21
CC1(C)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1(F)F	REAL250004843082	0	31	-1.0	-48.85	273.67	2.79	-46.06
CC1(S(=O)(=O)[N-]C(=O)[C@]23CCC[C@H]2CC(=O)C3)CC1	REAL250004843083	0	37	-1.0	-47.94	304.24	3.32	-44.62
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C(=O)NCC3=C2)CC1	REAL250004843084	0	33	-1.0	-52.47	296.49	0.66	-51.81
CC1(S(=O)(=O)[N-]C(=O)C2=NC=C(Cl)C=N2)CC1	REAL250004843085	0	26	-1.0	-53.73	262.51	0.97	-52.76
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=NN1CC	REAL250004843086	0	37	-1.0	-54.48	318.31	2.91	-51.57
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C#N)C=C2F)CC1	REAL250004843087	0	32	-1.0	-49.76	302.86	4.17	-45.59
CCC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1CC1	REAL250004843088	0	37	-1.0	-50.64	300.79	4.06	-46.58
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCOCC3=C2)CC1	REAL250004843089	0	36	-1.0	-55.53	307.89	3.25	-52.28
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1F	REAL250004843090	0	33	-1.0	-56.70	299.30	3.64	-53.06
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(=O)N3)C2)CC1	REAL250004843091	0	33	-1.0	-51.97	288.95	-1.04	-53.01
CC1(S(=O)(=O)[N-]C(=O)C2CCC3=NN=NN3C2)CC1	REAL250004843092	0	33	-1.0	-44.30	286.68	0.80	-43.50
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843093	0	32	-1.0	-52.80	282.11	-0.28	-53.08
CC1(S(=O)(=O)[N-]C(=O)CN2N=NN=C2C2CC2)CC1	REAL250004843094	0	33	-1.0	-52.35	298.39	1.66	-50.69
CCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004843095	0	31	-1.0	-59.83	294.53	2.20	-57.63
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=N2)CC1	REAL250004843096	0	30	-1.0	-52.08	278.91	2.57	-49.51
CCC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCOCC1	REAL250004843097	0	41	-1.0	-48.72	319.88	3.37	-45.35
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)CC1	REAL250004843098	0	30	-1.0	-48.31	274.65	-1.06	-49.37
CC1(S(=O)(=O)[N-]C(=O)CCC2CCC(=O)NC2)CC1	REAL250004843099	0	38	-1.0	-50.70	316.08	0.75	-49.95
CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C2CCC2)CC1	REAL250004843100	0	34	-1.0	-50.33	298.29	3.17	-47.16
CC1(S(=O)(=O)[N-]C(=O)C(F)CC2CCCC2)CC1	REAL250004843101	0	37	-1.0	-49.57	306.55	4.13	-45.44
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCCO3)CC1	REAL250004843102	0	36	-1.0	-54.96	299.24	2.09	-52.87
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CNC(=O)C3=C2)CC1	REAL250004843103	0	33	-1.0	-65.73	296.45	0.66	-65.07
COC1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)C[C@H]12	REAL250004843104	0	39	-1.0	-51.67	318.19	2.73	-48.94
CC1=CC2=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=CC=C2O1	REAL250004843105	0	34	-1.0	-59.96	301.27	4.29	-55.67
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC3=CC=CC=C32)CC1	REAL250004843106	0	35	-1.0	-53.01	294.75	4.98	-48.03
CC1(S(=O)(=O)[N-]C(=O)CC23CCC(CC2)C3(C)C)CC1	REAL250004843107	0	44	-1.0	-51.78	331.16	5.03	-46.75
CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)CC2)CC1	REAL250004843108	0	41	-1.0	-51.63	322.62	4.96	-46.67
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CSC3=CC=C2)CC1	REAL250004843109	0	31	-1.0	-56.15	286.89	4.45	-51.70
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C=CSC3=C2)CC1	REAL250004843110	0	31	-1.0	-55.67	291.14	4.55	-51.12
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843111	0	37	-1.0	-52.61	299.27	3.78	-48.83
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)=CO1	REAL250004843112	0	34	-1.0	-56.41	302.02	3.28	-53.13
CC1(S(=O)(=O)[N-]C(=O)C23CCCC2CCC3)CC1	REAL250004843113	0	38	-1.0	-54.94	300.15	4.26	-50.68
COC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC(C)=N1	REAL250004843114	0	34	-1.0	-50.96	303.21	0.50	-50.46
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843115	0	40	-1.0	-47.39	317.70	2.12	-45.27
CCSC(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843116	0	31	-1.0	-52.41	279.59	2.66	-49.75
CC1(S(=O)(=O)[N-]C(=O)CC2COCCO2)CC1	REAL250004843117	0	33	-1.0	-54.10	281.60	0.67	-53.43
CC(C)(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)(F)F	REAL250004843118	0	36	-1.0	-46.91	293.55	3.13	-43.78
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843119	0	37	-1.0	-51.72	300.75	3.78	-47.94
CC1(S(=O)(=O)[N-]C(=O)CCC=CBr)CC1	REAL250004843120	0	28	-1.0	-46.65	272.40	2.81	-43.84
CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C(F)F	REAL250004843121	0	30	-1.0	-47.37	265.79	2.32	-45.05
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C(C)C=N1	REAL250004843122	0	33	-1.0	-50.29	287.23	2.62	-47.67
CC1=CC(F)=CC(C(C)C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004843123	0	37	-1.0	-52.70	321.36	5.01	-47.69
CC1(S(=O)(=O)[N-]C(=O)C2CCCC3=CC=NN32)CC1	REAL250004843124	0	35	-1.0	-55.88	296.99	2.64	-53.24
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCC3=C2)CC1	REAL250004843125	0	34	-1.0	-53.76	294.77	3.25	-50.51
CC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843126	0	36	-1.0	-47.32	312.98	3.42	-43.90
CC1(S(=O)(=O)[N-]C(=O)CC2OCCC2(C)C)CC1	REAL250004843127	0	38	-1.0	-56.27	306.80	2.68	-53.59
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)N1C	REAL250004843128	0	36	-1.0	-54.41	313.43	3.39	-51.02
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)=N1	REAL250004843129	0	35	-1.0	-46.64	303.95	2.34	-44.30
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@@H]3CCCC[C@@H]32)CC1	REAL250004843130	0	39	-1.0	-53.37	306.97	2.44	-50.93
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]3[C@@H](C2)C3(F)F)CC1	REAL250004843131	0	35	-1.0	-52.68	295.35	4.05	-48.63
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=NC(C)=N1	REAL250004843132	0	32	-1.0	-53.05	288.60	1.63	-51.42
CC1(S(=O)(=O)[N-]C(=O)C2(C3CCCCO3)CC2)CC1	REAL250004843133	0	39	-1.0	-56.95	316.25	3.11	-53.84
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=NS1	REAL250004843134	0	27	-1.0	-46.96	257.39	1.55	-45.41
CC1(S(=O)(=O)[N-]C(=O)C2=C3COC(C)(C)C3=NN2)CC1	REAL250004843135	0	36	-1.0	-48.48	312.79	0.07	-48.41
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC=N2)CC1	REAL250004843136	0	30	-1.0	-53.57	278.78	0.91	-52.66
CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CCCC3)N=C2)CC1	REAL250004843137	0	38	-1.0	-53.18	321.47	3.51	-49.67
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CS1	REAL250004843138	0	33	-1.0	-56.75	304.88	2.24	-54.51
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1Cl	REAL250004843139	0	31	-1.0	-49.28	286.91	2.28	-47.00
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(F)C(F)=C2)CC1	REAL250004843140	0	27	-1.0	-42.09	261.93	1.37	-40.72
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843141	0	31	-1.0	-52.44	284.04	1.31	-51.13
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843142	0	34	-1.0	-57.67	298.82	3.57	-54.10
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC3=CC=CC=C32)CC1	REAL250004843143	0	35	-1.0	-52.96	296.36	5.08	-47.88
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1F	REAL250004843144	0	31	-1.0	-63.07	284.25	0.66	-62.41
CC1(S(=O)(=O)[N-]C(=O)C2=NN(CC#N)C=C2)CC1	REAL250004843145	0	29	-1.0	-67.86	278.84	1.43	-66.43
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCOC3=C2)CC1	REAL250004843146	0	33	-1.0	-58.19	290.08	3.02	-55.17
CC1(S(=O)(=O)[N-]C(=O)CC2C[C@@H]3COC[C@H]23)CC1	REAL250004843147	0	36	-1.0	-50.24	293.95	1.98	-48.26
CC1(S(=O)(=O)[N-]C(=O)CN2N=NC(C3CC3)=N2)CC1	REAL250004843148	0	33	-1.0	-53.22	300.36	1.31	-51.91
CC1=CC(=O)N(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004843149	0	36	-1.0	-54.43	318.47	3.16	-51.27
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004843150	0	30	-1.0	-64.41	274.41	2.31	-62.10
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC#N)CC1	REAL250004843151	0	29	-1.0	-49.96	271.23	1.80	-48.16
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843152	0	33	-1.0	-49.26	283.28	2.87	-46.39
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843153	0	28	-1.0	-47.65	267.94	2.63	-45.02
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843154	0	37	-1.0	-51.07	300.76	4.03	-47.04
CC1(S(=O)(=O)[N-]C(=O)CCCC2CCC2)CC1	REAL250004843155	0	37	-1.0	-49.91	307.84	4.40	-45.51
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843156	0	37	0.0	-54.34	297.72	3.10	-51.24
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843156	1	37	0.0	-42.02	291.51	3.26	-38.76
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843157	0	34	-1.0	-46.09	295.33	3.83	-42.26
CC1(S(=O)(=O)[N-]C(=O)C=CCOC2=CC=CC=C2)CC1	REAL250004843158	0	36	-1.0	-53.77	319.76	3.97	-49.80
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3OC=CC3=C2)CC1	REAL250004843159	0	30	-1.0	-52.52	276.56	0.44	-52.08
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843160	0	37	-1.0	-47.79	298.96	3.66	-44.13
CC(C)(C)O[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843161	0	41	-1.0	-53.99	333.98	3.16	-50.83
CCC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCC1	REAL250004843162	0	40	-1.0	-50.59	316.39	4.60	-45.99
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843163	0	34	-1.0	-52.58	299.27	3.02	-49.56
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843164	0	34	-1.0	-51.36	299.41	3.05	-48.31
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843165	0	32	-1.0	-52.64	288.32	3.85	-48.79
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC(C3)C2)CC1	REAL250004843166	0	38	-1.0	-45.92	278.25	4.11	-41.81
CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)CC1	REAL250004843167	0	33	-1.0	-45.14	282.88	2.13	-43.01
CCCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)OC=N1	REAL250004843168	0	33	-1.0	-52.05	292.34	-0.14	-52.19
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004843169	0	33	-1.0	-57.47	287.72	2.50	-54.97
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H](N3C=CN=N3)C2)CC1	REAL250004843170	0	34	-1.0	-49.76	294.13	1.38	-48.38
CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004843171	0	40	-1.0	-50.62	341.01	5.97	-44.65
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC1=O	REAL250004843172	0	37	-1.0	-60.32	317.63	3.31	-57.01
C=CC1(CC(=O)[N-]S(=O)(=O)C2(C)CC2)CCOCC1	REAL250004843173	0	39	-1.0	-47.43	304.73	2.10	-45.33
CC(=CC1=CC=C(F)C=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843174	0	35	-1.0	-50.53	308.64	5.03	-45.50
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)CF)C=C2)CC1	REAL250004843175	0	33	-1.0	-57.20	303.04	3.81	-53.39
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CNC3=CN=C2)CC1	REAL250004843176	0	31	-1.0	-61.32	278.02	1.37	-59.95
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)(C)CC2)CC1	REAL250004843177	0	43	-1.0	-52.84	326.12	4.53	-48.31
CC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)CC1	REAL250004843178	0	33	-1.0	-49.79	282.74	1.21	-48.58
CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC2C(F)(F)F)CC1	REAL250004843179	0	29	-1.0	-43.88	282.84	2.63	-41.25
CC1(S(=O)(=O)[N-]C(=O)C23CC(CO2)CCC3)CC1	REAL250004843180	0	36	-1.0	-54.62	288.89	1.89	-52.73
CC1(S(=O)(=O)[N-]C(=O)C23CCOC2CCOC3)CC1	REAL250004843181	0	37	-1.0	-55.82	297.68	1.18	-54.64
CC(=O)CC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCC1	REAL250004843182	0	39	-1.0	-63.99	318.07	4.09	-59.90
CC1(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CCCO2)CC1	REAL250004843183	0	39	-1.0	-51.10	309.74	4.29	-46.81
CC1(S(=O)(=O)[N-]C(=O)CC2CCCC(C#N)C2)CC1	REAL250004843184	0	38	-1.0	-48.92	316.62	4.29	-44.63
CC1(S(=O)(=O)[N-]C(=O)CC2CCN3C=NC=C3C2)CC1	REAL250004843185	0	38	-1.0	-55.02	315.23	4.66	-50.36
CC1(S(=O)(=O)[N-]C(=O)CCC2=NC=C(F)C=N2)CC1	REAL250004843186	0	32	-1.0	-49.93	294.43	1.82	-48.11
CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC3=C2CCCC3)CC1	REAL250004843187	0	37	-1.0	-53.48	306.36	3.80	-49.68
CC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=C12	REAL250004843188	0	34	-1.0	-58.91	294.31	3.43	-55.48
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=CN=NN32)CC1	REAL250004843189	0	30	-1.0	-59.93	274.32	1.82	-58.11
CC1=C2N=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=CN2N=C1	REAL250004843190	0	33	-1.0	-53.10	299.37	2.64	-50.46
CC1(S(=O)(=O)[N-]C(=O)C2=C3SN=CC3=CC=C2)CC1	REAL250004843191	0	30	-1.0	-61.79	284.22	3.33	-58.46
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(F)F)C=N2)CC1	REAL250004843192	0	30	-1.0	-54.29	282.41	2.11	-52.18
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCC1	REAL250004843193	0	36	-1.0	-53.10	297.15	4.71	-48.39
CC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCCO2)CC1	REAL250004843194	0	32	-1.0	-48.53	283.54	1.17	-47.36
CC1(S(=O)(=O)[N-]C(=O)C2(N3C=NC=N3)CC2)CC1	REAL250004843195	0	31	-1.0	-47.45	280.94	3.64	-43.81
CC1=C(C#N)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C(C)S1	REAL250004843196	0	32	-1.0	-61.27	307.31	3.68	-57.59
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843197	0	34	-1.0	-56.14	301.57	3.29	-52.85
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C([N+](=O)[O-])=C1	REAL250004843198	0	33	-1.0	-65.86	300.15	4.91	-60.95
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843199	0	31	-1.0	-53.26	282.80	3.40	-49.86
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843200	0	37	-1.0	-51.83	305.08	4.02	-47.81
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=NNC1=O	REAL250004843201	0	30	-1.0	-46.19	274.75	-0.78	-46.97
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CC=CN3N=N2)CC1	REAL250004843202	0	30	-1.0	-63.89	276.19	1.38	-62.51
CC1CCC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)CC1C	REAL250004843203	0	43	-1.0	-50.44	334.49	5.10	-45.34
CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC3=NC=CC=C32)CC1	REAL250004843204	0	32	-1.0	-54.57	286.00	1.56	-53.01
CC1(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)CC1	REAL250004843205	0	29	-1.0	-48.70	266.25	1.76	-46.94
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)CC1	REAL250004843206	0	32	-1.0	-53.55	286.55	4.27	-49.28
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1C	REAL250004843207	0	34	-1.0	-49.02	295.17	3.14	-45.88
CC1(S(=O)(=O)[N-]C(=O)C2=CSC3=CN=CN32)CC1	REAL250004843208	0	28	-1.0	-46.75	266.31	3.38	-43.37
CN1N=NC2=C1C(C(=O)[N-]S(=O)(=O)C1(C)CC1)CCC2	REAL250004843209	0	37	-1.0	-49.42	311.05	1.58	-47.84
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1F	REAL250004843210	0	37	-1.0	-60.96	317.60	5.11	-55.85
CC(C)C1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004843211	0	37	-1.0	-58.84	318.96	5.14	-53.70
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843212	0	31	-1.0	-45.06	286.43	2.28	-42.78
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004843213	0	36	-1.0	-53.87	315.10	0.82	-53.05
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CC=C3C2)CC1	REAL250004843214	0	33	-1.0	-54.52	293.53	4.84	-49.68
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC=CCC1	REAL250004843215	0	39	-1.0	-54.61	319.62	2.67	-51.94
CC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)CC1	REAL250004843216	0	33	-1.0	-53.94	282.78	1.20	-52.74
CC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCCO2)CC1	REAL250004843217	0	36	-1.0	-54.56	299.88	2.62	-51.94
CN1C=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1=O	REAL250004843218	0	30	-1.0	-66.16	272.41	2.00	-64.16
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843219	0	43	-1.0	-51.00	344.07	5.31	-45.69
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843220	0	40	-1.0	-50.70	324.52	4.60	-46.10
CC(C)COC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)C	REAL250004843221	0	43	-1.0	-53.27	346.94	4.97	-48.30
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3N=CC=CN23)CC1	REAL250004843222	0	30	-1.0	-58.23	271.94	4.25	-53.98
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C1(C)CC1)C2	REAL250004843223	0	36	-1.0	-49.43	296.94	2.11	-47.32
CC1(S(=O)(=O)[N-]C(=O)C23COC(C=CC2)C3)CC1	REAL250004843224	0	34	-1.0	-50.08	283.59	1.63	-48.45
CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CCC3)ON=C2)CC1	REAL250004843225	0	34	-1.0	-48.52	297.72	3.44	-45.08
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004843226	0	30	-1.0	-56.83	281.50	4.36	-52.47
C[C@@H](C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=C(F)C=C1	REAL250004843227	0	34	-1.0	-48.65	299.94	4.33	-44.32
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H](C3=CC=CC=C3)C2)CC1	REAL250004843228	0	38	-1.0	-53.83	320.23	5.55	-48.28
CC1(S(=O)(=O)[N-]C(=O)C23COC(C2)CCC3)CC1	REAL250004843229	0	36	-1.0	-50.33	288.26	1.73	-48.60
CC1(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)CC1	REAL250004843230	0	33	-1.0	-54.54	276.92	1.30	-53.24
CC1(S(=O)(=O)[N-]C(=O)C23CCC(C)(C2)OC3)CC1	REAL250004843231	0	36	-1.0	-50.76	298.30	1.79	-48.97
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)CC1	REAL250004843232	0	32	-1.0	-51.57	282.46	3.54	-48.03
CC1(S(=O)(=O)[N-]C(=O)C2=NN3CC(F)CC3=C2)CC1	REAL250004843233	0	32	-1.0	-59.63	288.41	1.76	-57.87
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843234	0	32	-1.0	-46.85	282.49	2.91	-43.94
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004843236	0	37	-1.0	-52.03	324.41	1.32	-50.71
CN1N=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C2=C1CCOC2	REAL250004843237	0	36	-1.0	-62.59	310.12	0.81	-61.78
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004843238	0	37	-1.0	-52.10	314.94	4.93	-47.17
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004843239	0	34	-1.0	-48.41	297.57	0.53	-47.88
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)CC1	REAL250004843240	0	35	-1.0	-50.73	288.54	3.91	-46.82
CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC3C=CC2C3)CC1	REAL250004843241	0	34	-1.0	-48.14	291.85	3.54	-44.60
CN1C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC2=C1C=CS2	REAL250004843242	0	32	-1.0	-54.45	293.87	4.18	-50.27
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=NN1C1CCC1	REAL250004843243	0	38	-1.0	-53.90	322.26	3.53	-50.37
COCCOCC=CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843244	0	36	-1.0	-56.01	319.03	0.65	-55.36
CC1=CCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004843245	0	35	-1.0	-51.03	291.48	3.83	-47.20
CC[C@H](CC(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)C	REAL250004843246	0	39	-1.0	-49.77	300.05	3.62	-46.15
CC1=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)SC=C1	REAL250004843247	0	31	-1.0	-50.55	286.02	3.44	-47.11
CCC(C(=O)[N-]S(=O)(=O)C1(C)CC1)N1C=NC=N1	REAL250004843248	0	33	-1.0	-44.61	281.76	3.74	-40.87
CC1=NN(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)=C1C	REAL250004843249	0	37	-1.0	-56.17	318.16	2.79	-53.38
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCOC1	REAL250004843250	0	34	-1.0	-50.49	291.40	2.06	-48.43
CC(=O)C1=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CS1	REAL250004843251	0	29	-1.0	-61.37	284.10	0.55	-60.82
CC1(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)CC1	REAL250004843252	0	33	-1.0	-54.22	286.78	1.64	-52.58
CC1(S(=O)(=O)[N-]C(=O)C2=CN3N=CC=C3C=C2)CC1	REAL250004843253	0	31	-1.0	-53.04	281.39	2.96	-50.08
CC1(S(=O)(=O)[N-]C(=O)C2CCCC3=NN=CN32)CC1	REAL250004843254	0	34	-1.0	-49.32	288.56	4.03	-45.29
CC1(S(=O)(=O)[N-]C(=O)CC2CCCC(C)(C)O2)CC1	REAL250004843255	0	41	-1.0	-55.23	325.47	3.77	-51.46
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843256	0	35	-1.0	-50.00	297.01	1.70	-48.30
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=C2CCC3)CC1	REAL250004843257	0	34	-1.0	-53.06	292.09	3.21	-49.85
COC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=CN=C1	REAL250004843258	0	34	-1.0	-55.68	303.61	2.01	-53.67
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)=CC(C)=N1	REAL250004843259	0	39	-1.0	-49.37	336.13	4.01	-45.36
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC(=O)N2)CC1	REAL250004843260	0	34	-1.0	-50.77	302.67	1.35	-49.42
CC1=NN(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843261	0	38	-1.0	-54.80	322.09	3.42	-51.38
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843262	0	34	-1.0	-54.32	303.78	4.17	-50.15
CC1(S(=O)(=O)[N-]C(=O)C2CCOC(=O)CC2)CC1	REAL250004843263	0	34	-1.0	-52.62	287.03	2.50	-50.12
CC1(S(=O)(=O)[N-]C(=O)CCCCCF)CC1	REAL250004843264	0	33	-1.0	-50.74	287.70	3.24	-47.50
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1C	REAL250004843265	0	33	-1.0	-55.62	291.08	0.69	-54.93
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CN(C)C1=O	REAL250004843266	0	34	-1.0	-48.75	300.05	2.62	-46.13
CC1(S(=O)(=O)[N-]C(=O)CC2CCCC(F)(F)C2)CC1	REAL250004843267	0	37	-1.0	-54.52	307.57	4.13	-50.39
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843268	0	29	-1.0	-51.83	267.47	0.18	-51.65
CC1(S(=O)(=O)[N-]C(=O)CC2CC(C(F)F)C2)CC1	REAL250004843269	0	34	-1.0	-49.95	298.34	3.73	-46.22
CC1=CC(Cl)=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)S1	REAL250004843270	0	28	-1.0	-53.23	280.94	3.38	-49.85
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843271	0	30	-1.0	-50.93	271.01	0.07	-50.86
CC1(S(=O)(=O)[N-]C(=O)C2=CC(Cl)=NC=C2C#N)CC1	REAL250004843272	0	28	-1.0	-49.28	283.83	2.03	-47.25
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2C(=O)NC3)CC1	REAL250004843273	0	33	-1.0	-75.19	290.82	1.96	-73.23
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC3CC3)C=C2)CC1	REAL250004843274	0	38	-1.0	-54.51	328.74	6.18	-48.33
CC1(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)CC1	REAL250004843275	0	26	-1.0	-53.60	252.14	0.54	-53.06
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCCC3=C2)CC1	REAL250004843276	0	37	-1.0	-52.76	312.21	3.84	-48.92
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC2CC2)CC1	REAL250004843277	0	35	-1.0	-50.54	293.50	3.69	-46.85
CC1(S(=O)(=O)[N-]C(=O)C2CCOCC2(C)C)CC1	REAL250004843278	0	38	-1.0	-48.94	297.44	1.86	-47.08
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=NN=CN32)CC1	REAL250004843279	0	30	-1.0	-49.71	267.75	4.31	-45.40
CN1N=CC(C(F)F)=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843280	0	31	-1.0	-55.39	280.34	2.12	-53.27
CC1=NN(C2CCC2)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004843281	0	38	-1.0	-52.66	319.38	3.98	-48.68
CC1(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)CO2)CC1	REAL250004843282	0	32	-1.0	-53.11	282.98	2.21	-50.90
CC1(S(=O)(=O)[N-]C(=O)CC2OCCCC2(C)C)CC1	REAL250004843283	0	41	-1.0	-54.45	320.32	3.43	-51.02
CC1(S(=O)(=O)[N-]C(=O)CCC2COC(C)(C)O2)CC1	REAL250004843284	0	39	-1.0	-49.81	328.23	1.91	-47.90
CC1=NN(CC(=O)[N-]S(=O)(=O)C2(C)CC2)N=N1	REAL250004843285	0	29	-1.0	-52.17	268.93	-0.20	-52.37
CC1(S(=O)(=O)[N-]C(=O)C23CCC(C)(CC2)CO3)CC1	REAL250004843286	0	39	-1.0	-54.96	311.41	2.53	-52.43
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C=COC3=C2)CC1	REAL250004843287	0	31	-1.0	-56.88	281.43	3.52	-53.36
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004843288	0	34	-1.0	-68.05	296.32	1.56	-66.49
CCN1N=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1C	REAL250004843289	0	34	-1.0	-62.22	300.07	2.21	-60.01
CC1(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)CC1	REAL250004843290	0	35	-1.0	-50.86	290.39	4.14	-46.72
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843291	0	35	-1.0	-56.46	294.35	4.51	-51.95
CC(C)(C)N1C=C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004843292	0	40	-1.0	-53.73	339.39	3.56	-50.17
CC1(S(=O)(=O)[N-]C(=O)C2=CN3N=NC=C3C=C2)CC1	REAL250004843293	0	30	-1.0	-51.40	276.08	1.66	-49.74
CC1(S(=O)(=O)[N-]C(=O)CCNC2=CN=CN=C2)CC1	REAL250004843294	0	34	-1.0	-48.59	301.53	0.74	-47.85
CC1(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)C2)CC1	REAL250004843295	0	38	-1.0	-51.13	313.39	4.69	-46.44
CC1(S(=O)(=O)[N-]C(=O)C2CCCC(F)(F)CC2)CC1	REAL250004843296	0	37	-1.0	-50.53	298.16	3.80	-46.73
CC1(S(=O)(=O)[N-]C(=O)C2CCC3=CC=NN3C2)CC1	REAL250004843297	0	35	-1.0	-49.37	298.09	2.33	-47.04
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=NSC3=CC=C2)CC1	REAL250004843298	0	30	-1.0	-52.97	281.87	3.20	-49.77
CN1C=C(OCC(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004843299	0	32	-1.0	-54.25	290.33	1.32	-52.93
CC1(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)CC1	REAL250004843300	0	33	-1.0	-50.37	276.61	1.18	-49.19
CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2(F)F)CC1	REAL250004843301	0	35	-1.0	-49.78	296.64	4.41	-45.37
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843302	0	40	-1.0	-52.25	314.02	4.29	-47.96
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=C2)CC1	REAL250004843303	0	31	-1.0	-51.16	281.59	2.53	-48.63
CC1(S(=O)(=O)[N-]C(=O)C2=C3C(=O)NCCN3N=C2)CC1	REAL250004843304	0	33	-1.0	-67.75	292.62	-0.33	-68.08
CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)CC23CCC3)CC1	REAL250004843305	0	37	-1.0	-57.78	306.90	3.40	-54.38
CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CN=C3C2)CC1	REAL250004843306	0	34	-1.0	-51.59	293.74	3.02	-48.57
CC1=CN2C(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CN=C2S1	REAL250004843307	0	31	-1.0	-55.68	291.04	3.56	-52.12
CC(C)(C)C1=CC=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004843308	0	39	-1.0	-58.12	326.90	3.61	-54.51
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCOC1	REAL250004843309	0	35	-1.0	-47.99	289.13	1.40	-46.59
CC1(S(=O)(=O)[N-]C(=O)C2COC3COCC32)CC1	REAL250004843310	0	34	-1.0	-47.29	284.48	-0.56	-47.85
CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CC(=O)C3)CC2)CC1	REAL250004843311	0	40	-1.0	-53.56	326.12	4.08	-49.48
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004843312	0	30	-1.0	-58.08	271.59	1.94	-56.14
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843313	0	35	-1.0	-55.93	287.07	2.16	-53.77
CC(C)(C)C1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004843314	0	39	-1.0	-52.07	325.73	3.67	-48.40
COC1CC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C1(C)C	REAL250004843315	0	41	-1.0	-54.07	332.93	2.96	-51.11
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=NN1C	REAL250004843316	0	31	-1.0	-62.08	277.43	1.32	-60.76
CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CC3(F)F)C2)CC1	REAL250004843317	0	35	-1.0	-52.96	305.32	4.14	-48.82
CC1(S(=O)(=O)[N-]C(=O)C2CCCC3C2C3(F)F)CC1	REAL250004843318	0	35	-1.0	-47.44	294.91	4.03	-43.41
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C2	REAL250004843319	0	36	-1.0	-51.11	305.70	4.43	-46.68
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CCCC3)=NN2)CC1	REAL250004843320	0	38	-1.0	-48.92	319.94	2.56	-46.36
CC1(S(=O)(=O)[N-]C(=O)C2CCC3C2C3(F)F)CC1	REAL250004843321	0	32	-1.0	-49.86	281.82	3.50	-46.36
CC1(S(=O)(=O)[N-]C(=O)CN2N=NC3=CC=CC=C32)CC1	REAL250004843322	0	33	-1.0	-57.04	299.95	1.85	-55.19
CC1=C(Cl)C=NN1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843323	0	31	-1.0	-50.94	294.95	2.15	-48.79
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=CC=C21	REAL250004843324	0	33	-1.0	-71.99	297.01	1.81	-70.18
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3OCCCC3=C2)CC1	REAL250004843325	0	35	-1.0	-52.95	302.98	0.70	-52.25
CC1(S(=O)(=O)[N-]C(=O)CC23CCC(CC2)C3)CC1	REAL250004843326	0	38	-1.0	-51.58	299.95	4.28	-47.30
CC1(S(=O)(=O)[N-]C(=O)C2CC=CC3=CC=CC=C32)CC1	REAL250004843327	0	36	-1.0	-52.44	308.57	5.30	-47.14
CCCOCCCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843328	0	37	-1.0	-51.19	315.13	2.37	-48.82
CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=NN=C3C=N2)CC1	REAL250004843329	0	29	-1.0	-49.03	271.01	2.54	-46.49
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=NC=CC=C23)CC1	REAL250004843330	0	33	-1.0	-54.38	290.00	3.47	-50.91
CC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004843331	0	36	-1.0	-63.97	310.59	4.55	-59.42
CC1(S(=O)(=O)[N-]C(=O)C2=C3SC=CC3=CN=C2)CC1	REAL250004843332	0	30	-1.0	-55.45	283.93	2.74	-52.71
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843333	0	42	-1.0	-49.69	321.54	4.24	-45.45
COC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C2	REAL250004843334	0	39	-1.0	-50.76	325.63	2.88	-47.88
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3(C)CC3)C[C@@H]12	REAL250004843335	0	33	-1.0	-57.53	288.97	1.75	-55.78
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)OC2)CC1	REAL250004843336	0	38	-1.0	-49.55	304.54	2.09	-47.46
CC1(S(=O)(=O)[N-]C(=O)CC2CCCNC(=O)C2)CC1	REAL250004843337	0	38	-1.0	-64.82	308.92	0.59	-64.23
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC2C(F)(F)F)CC1	REAL250004843338	0	31	-1.0	-52.72	276.52	3.20	-49.52
CC1(S(=O)(=O)[N-]C(=O)C2CCCCC23CCC3)CC1	REAL250004843339	0	41	-1.0	-50.94	310.61	4.83	-46.11
CC1(S(=O)(=O)[N-]C(=O)C23COC(C)(C2)CCC3)CC1	REAL250004843340	0	39	-1.0	-51.17	309.32	2.35	-48.82
CC1(S(=O)(=O)[N-]C(=O)C23CCCC2C3(F)F)CC1	REAL250004843341	0	32	-1.0	-53.06	282.02	3.47	-49.59
CN1C=NC2=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=CC=C21	REAL250004843342	0	34	-1.0	-71.46	302.12	4.66	-66.80
CC1(S(=O)(=O)[N-]C(=O)C23CCCCC2C3(F)F)CC1	REAL250004843343	0	35	-1.0	-51.66	294.96	3.94	-47.72
CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CO2)CC1	REAL250004843344	0	32	-1.0	-57.06	284.34	3.19	-53.87
CC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)CC1	REAL250004843345	0	35	-1.0	-54.59	287.76	2.42	-52.17
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004843346	0	34	-1.0	-56.96	302.26	0.73	-56.23
CC1(S(=O)(=O)[N-]C(=O)C2C3C4CC2C(=O)C43)CC1	REAL250004843347	0	32	-1.0	-47.07	277.05	2.79	-44.28
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN3N=NC=C23)CC1	REAL250004843348	0	30	-1.0	-52.32	270.49	1.76	-50.56
CN1C=NC2=C1CCCC2C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843349	0	38	-1.0	-62.99	317.61	4.76	-58.23
CC1(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)CC1	REAL250004843350	0	35	-1.0	-50.93	296.81	4.22	-46.71
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004843351	0	34	-1.0	-52.35	298.82	1.85	-50.50
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843352	0	39	-1.0	-51.00	312.31	4.00	-47.00
CC(C)N(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843353	0	40	-1.0	-50.70	331.99	2.55	-48.15
CC1(S(=O)(=O)[N-]C(=O)CC2=CSC(Cl)=C2)CC1	REAL250004843354	0	28	-1.0	-47.02	283.64	3.31	-43.71
CC1(S(=O)(=O)[N-]C(=O)C23CCC(F)(CC2)C3)CC1	REAL250004843355	0	35	-1.0	-50.83	292.00	3.63	-47.20
CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)CC(F)(F)F	REAL250004843356	0	33	-1.0	-49.41	289.26	3.09	-46.32
CC1(S(=O)(=O)[N-]C(=O)C2CC23CC(C)(C)C3)CC1	REAL250004843357	0	38	-1.0	-53.06	312.95	4.55	-48.51
CC1(S(=O)(=O)[N-]C(=O)C2CCCC23CCC3)CC1	REAL250004843358	0	38	-1.0	-53.54	303.63	4.32	-49.22
CC1COC2=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=CC=C21	REAL250004843359	0	36	-1.0	-63.49	309.76	4.49	-59.00
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCOCC3=C2)CC1	REAL250004843360	0	35	-1.0	-51.56	303.17	1.43	-50.13
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)CN12	REAL250004843361	0	34	-1.0	-55.88	295.39	3.20	-52.68
CC1(S(=O)(=O)[N-]C(=O)CC23CC(C)(C2)OC3)CC1	REAL250004843362	0	36	-1.0	-52.23	299.32	1.92	-50.31
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3C=CC=CN23)CC1	REAL250004843363	0	31	-1.0	-58.94	275.94	3.66	-55.28
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCCCC[C@H]23)CC1	REAL250004843364	0	41	-1.0	-53.47	313.31	4.74	-48.73
CC1(S(=O)(=O)[N-]C(=O)C2=NC=C3C=CSC3=C2)CC1	REAL250004843365	0	30	-1.0	-58.26	287.03	2.66	-55.60
CC1(S(=O)(=O)[N-]C(=O)CCC23CCC(CC2)C3)CC1	REAL250004843366	0	41	-1.0	-50.16	322.18	4.97	-45.19
CC1(S(=O)(=O)[N-]C(=O)CC23CC(C2)C(=O)NC3)CC1	REAL250004843367	0	36	-1.0	-49.87	299.65	0.22	-49.65
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1C#N	REAL250004843368	0	31	-1.0	-46.69	289.42	2.25	-44.44
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC=C(C#N)C=C1	REAL250004843369	0	35	-1.0	-47.87	314.34	4.65	-43.22
CC1(S(=O)(=O)[N-]C(=O)C(F)C2CCOC2)CC1	REAL250004843370	0	32	-1.0	-49.44	275.12	0.90	-48.54
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004843371	0	38	-1.0	-56.11	311.22	3.33	-52.78
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3SN=CC3=C2)CC1	REAL250004843372	0	30	-1.0	-48.77	285.86	3.36	-45.41
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)CO2)CC1	REAL250004843373	0	36	-1.0	-55.47	299.94	3.03	-52.44
CC1(S(=O)(=O)[N-]C(=O)CC2CCCCC2(F)F)CC1	REAL250004843374	0	37	-1.0	-48.92	306.43	4.05	-44.87
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(F)C3)C2)CC1	REAL250004843375	0	35	-1.0	-50.54	298.81	4.01	-46.53
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CN=NN3C=C2)CC1	REAL250004843376	0	30	-1.0	-48.22	275.67	1.75	-46.47
CC1(S(=O)(=O)[N-]C(=O)C2CCCC3=NC=CC=C32)CC1	REAL250004843377	0	37	-1.0	-50.67	305.76	4.17	-46.50
CN1C=C(SCC(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004843378	0	32	-1.0	-51.72	300.33	2.05	-49.67
CC1(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)CO2)CC1	REAL250004843379	0	39	-1.0	-55.67	320.25	3.39	-52.28
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CCF)C=C2)CC1	REAL250004843380	0	34	-1.0	-53.87	303.72	4.76	-49.11
CC1(S(=O)(=O)[N-]C(=O)C2CC3=CSC=C3C2)CC1	REAL250004843381	0	32	-1.0	-49.60	289.06	3.76	-45.84
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=CC2=N1	REAL250004843382	0	34	-1.0	-49.09	302.51	4.34	-44.75
CC1=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C2C=CNC2=N1	REAL250004843383	0	33	-1.0	-59.55	296.24	2.07	-57.48
CC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)(C)CC2)CC1	REAL250004843384	0	43	-1.0	-51.14	319.26	4.60	-46.54
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004843385	0	43	-1.0	-52.29	328.15	4.84	-47.45
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004843386	0	30	-1.0	-54.28	274.90	-0.54	-54.82
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843387	0	31	-1.0	-50.12	280.60	3.10	-47.02
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843388	0	35	-1.0	-53.93	288.91	0.14	-53.79
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843389	0	37	-1.0	-50.59	299.94	3.66	-46.93
CC1(S(=O)(=O)[N-]C(=O)CC2COC(C)(C)C2)CC1	REAL250004843390	0	38	-1.0	-50.67	312.08	2.31	-48.36
CC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)NC2=O)CC1	REAL250004843391	0	34	-1.0	-60.41	293.37	0.52	-59.89
CC1(S(=O)(=O)[N-]C(=O)C2CCCCC(=O)C2)CC1	REAL250004843392	0	36	-1.0	-51.24	296.24	2.99	-48.25
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843393	0	33	-1.0	-48.58	294.28	1.13	-47.45
CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)O2)CC1	REAL250004843394	0	36	-1.0	-56.70	300.85	3.20	-53.50
CC1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004843395	0	40	-1.0	-50.93	309.75	4.39	-46.54
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCC3=C2)CC1	REAL250004843396	0	32	-1.0	-57.68	281.92	4.55	-53.13
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)CC1	REAL250004843397	0	28	-1.0	-56.49	250.28	2.38	-54.11
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)N1C=CC(C2CC2)=N1	REAL250004843398	0	38	-1.0	-55.01	328.06	3.74	-51.27
CC1(S(=O)(=O)[N-]C(=O)C2=NC3=NC=CN3C=C2)CC1	REAL250004843399	0	30	-1.0	-60.10	276.64	4.17	-55.93
COC(=O)C1CCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843400	0	37	-1.0	-57.86	314.31	3.27	-54.59
CC1=NNC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1Cl	REAL250004843401	0	28	-1.0	-47.13	272.21	0.55	-46.58
CC1(S(=O)(=O)[N-]C(=O)C2(C3=NC=CC=C3F)CC2)CC1	REAL250004843402	0	34	-1.0	-60.02	307.40	3.14	-56.88
CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)CC1	REAL250004843403	0	28	-1.0	-47.92	265.41	1.31	-46.61
CC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OCC3)CC1	REAL250004843404	0	36	-1.0	-51.01	295.23	1.90	-49.11
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843405	0	34	-1.0	-51.35	292.63	2.84	-48.51
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC(F)F)N=C2)CC1	REAL250004843406	0	31	-1.0	-52.32	291.99	2.06	-50.26
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCNC2=O)CC1	REAL250004843407	0	38	-1.0	-44.18	297.10	0.60	-43.58
CC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)CC1	REAL250004843408	0	33	-1.0	-51.77	283.31	2.48	-49.29
CC1(S(=O)(=O)[N-]C(=O)C2CC(C3CCC3)C2)CC1	REAL250004843409	0	38	-1.0	-51.99	313.17	4.78	-47.21
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004843410	0	34	-1.0	-55.48	312.80	4.74	-50.74
CC1(S(=O)(=O)[N-]C(=O)C2CCCC3(CCC3)C2)CC1	REAL250004843411	0	41	-1.0	-52.53	322.65	4.95	-47.58
CC1(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)CC1	REAL250004843412	0	35	-1.0	-52.21	286.84	3.62	-48.59
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCCCCCC32)CC1	REAL250004843413	0	44	-1.0	-52.29	328.06	5.28	-47.01
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2COC3)CC1	REAL250004843414	0	33	-1.0	-55.69	287.71	2.45	-53.24
CC1CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCS1	REAL250004843415	0	35	-1.0	-48.18	290.52	3.87	-44.31
CC1(S(=O)(=O)[N-]C(=O)C2=NN3CC4(CC4)CC3=C2)CC1	REAL250004843416	0	36	-1.0	-61.73	313.87	3.00	-58.73
CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)CC1	REAL250004843417	0	35	-1.0	-54.13	289.00	4.09	-50.04
CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC=NC=C3)CC2)CC1	REAL250004843418	0	34	-1.0	-51.30	289.04	3.60	-47.70
COC12CCC(C(=O)[N-]S(=O)(=O)C3(C)CC3)(CC1)C2	REAL250004843419	0	39	-1.0	-53.26	316.43	2.38	-50.88
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843420	0	33	-1.0	-49.63	282.12	2.86	-46.77
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C3OC=NC3=C2)CC1	REAL250004843421	0	33	-1.0	-55.10	298.35	0.65	-54.45
COC1CC(CCC(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843422	0	38	-1.0	-51.89	319.81	2.57	-49.32
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N2C=CC=CC2=N1	REAL250004843423	0	34	-1.0	-58.88	293.86	4.25	-54.63
CC(C)CC1=NC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004843424	0	38	-1.0	-52.46	327.66	3.02	-49.44
CC1(S(=O)(=O)[N-]C(=O)C23CC4CC(CC(C4)O2)C3)CC1	REAL250004843425	0	40	-1.0	-57.42	309.99	3.09	-54.33
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=NO1	REAL250004843426	0	33	-1.0	-55.64	292.85	2.58	-53.06
CC1(S(=O)(=O)[N-]C(=O)C2(F)CC3(CCC3)C2)CC1	REAL250004843427	0	35	-1.0	-50.08	298.66	3.95	-46.13
CC1(S(=O)(=O)[N-]C(=O)C2=NNC=C2C2CCC2)CC1	REAL250004843428	0	35	-1.0	-50.55	299.95	2.10	-48.45
CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CCC3)C=NN2)CC1	REAL250004843428	1	35	-1.0	-50.55	299.95	2.10	-48.45
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC(C)O1	REAL250004843429	0	41	-1.0	-52.45	325.64	2.73	-49.72
CC1(S(=O)(=O)[N-]C(=O)[C@]23COC[C@H]2C3(F)F)CC1	REAL250004843430	0	30	-1.0	-49.90	274.48	0.89	-49.01
CC1(S(=O)(=O)[N-]C(=O)CC2=C3NC=CC=C3N=C2)CC1	REAL250004843431	0	34	-1.0	-67.40	303.00	1.93	-65.47
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843432	0	35	-1.0	-53.30	295.90	-0.89	-54.19
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CS1	REAL250004843433	0	31	-1.0	-52.98	283.83	3.52	-49.46
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843434	0	37	0.0	-57.04	301.74	3.23	-53.81
CCCCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=N1	REAL250004843435	0	36	-1.0	-53.92	318.17	1.77	-52.15
COC(=O)[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C1(C)C	REAL250004843436	0	37	-1.0	-53.65	313.62	3.26	-50.39
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=NN1C	REAL250004843437	0	37	-1.0	-61.03	320.96	2.84	-58.19
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004843438	0	37	-1.0	-50.14	317.15	3.41	-46.73
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)CC1	REAL250004843439	0	43	0.0	-53.20	325.49	4.12	-49.08
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=NO1	REAL250004843440	0	36	-1.0	-54.42	313.40	3.19	-51.23
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843441	0	34	-1.0	-55.52	302.33	3.33	-52.19
CC1=[NH+]C=C2C=CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CN21	REAL250004843442	0	34	-1.0	-50.20	302.67	4.39	-45.81
CC1=NC=C2C=CC(C(=O)[N-]S(=O)(=O)C3(C)CC3)=CN21	REAL250004843442	1	34	-1.0	-50.20	302.67	4.39	-45.81
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3COCCC3=C2)CC1	REAL250004843443	0	35	-1.0	-51.53	303.18	1.43	-50.10
CC1(S(=O)(=O)[N-]C(=O)C(F)C2CCOCC2)CC1	REAL250004843444	0	35	-1.0	-48.50	291.58	1.62	-46.88
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843445	0	33	-1.0	-50.39	280.26	2.56	-47.83
CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC3CC3C2)CC1	REAL250004843446	0	33	-1.0	-47.36	289.22	3.50	-43.86
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843447	0	39	-1.0	-48.76	318.36	2.70	-46.06
CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)NC2(C)C)CC1	REAL250004843448	0	35	-1.0	-47.50	295.20	-0.42	-47.92
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)CC1	REAL250004843449	0	33	-1.0	-51.60	284.19	-0.24	-51.84
CC1=C(C(N)=O)C=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843450	0	35	-1.0	-62.14	298.89	0.60	-61.54
CC1CC(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)O1	REAL250004843451	0	38	-1.0	-49.18	313.54	2.35	-46.83
CC1(S(=O)(=O)[N-]C(=O)C2=COC(Cl)=C2)CC1	REAL250004843452	0	25	-1.0	-49.48	254.04	1.69	-47.79
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CC=CC3=NS2)CC1	REAL250004843453	0	30	-1.0	-54.01	284.01	3.00	-51.01
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)SC(F)=C1	REAL250004843454	0	28	-1.0	-47.14	268.73	2.86	-44.28
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)[C@@H]1C(F)F	REAL250004843455	0	34	-1.0	-47.71	290.60	4.13	-43.58
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)C3(C)CC3)C=CC=C21	REAL250004843456	0	33	-1.0	-71.99	297.01	1.81	-70.18
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=CC=N2)CC1	REAL250004843457	0	34	-1.0	-57.93	299.54	3.37	-54.56
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(C)=N1	REAL250004843458	0	33	-1.0	-45.79	292.72	-1.53	-47.32
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843459	0	36	-1.0	-49.18	309.39	3.26	-45.92
CC1(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)CC1	REAL250004843460	0	33	-1.0	-53.61	274.18	3.71	-49.90
CC1(S(=O)(=O)[N-]C(=O)C2CC(N3C=CN=C3)C2)CC1	REAL250004843461	0	35	-1.0	-50.11	298.77	3.93	-46.18
CC1(S(=O)(=O)[N-]C(=O)C2CCCN3C=NN=C23)CC1	REAL250004843462	0	34	-1.0	-61.13	291.11	3.87	-57.26
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CN1C	REAL250004843463	0	32	-1.0	-62.45	283.45	3.21	-59.24
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(F)=C1	REAL250004843464	0	34	-1.0	-58.59	301.68	4.68	-53.91
CCOC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=CS1	REAL250004843465	0	32	-1.0	-61.14	297.17	3.33	-57.81
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843466	0	37	0.0	-66.12	319.09	3.43	-62.69
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843467	0	40	0.0	-51.61	315.39	3.76	-47.85
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843467	1	40	0.0	-51.53	315.39	3.75	-47.78
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)CC1	REAL250004843468	0	35	-1.0	-53.20	304.53	5.12	-48.08
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004843469	0	38	-1.0	-54.19	319.41	5.53	-48.66
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843470	0	43	0.0	-41.54	330.67	4.65	-36.89
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004843470	1	43	0.0	-51.43	336.89	4.51	-46.92
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H](N3C=NN=C3)C2)CC1	REAL250004843471	0	34	-1.0	-51.58	293.63	4.66	-46.92
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)C1CC1	REAL250004843472	0	36	-1.0	-53.34	314.22	3.29	-50.05
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004843473	0	41	-1.0	-51.82	341.47	3.81	-48.01
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004843474	0	39	-1.0	-53.94	329.43	3.75	-50.19
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)COCC	REAL250004843475	0	39	-1.0	-54.91	337.80	2.69	-52.22
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004843476	0	39	-1.0	-53.90	331.38	3.91	-49.99
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004843477	0	39	-1.0	-54.19	335.14	3.94	-50.25
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)CSC	REAL250004843478	0	36	-1.0	-53.25	326.29	2.90	-50.35
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)C(C)CC	REAL250004843479	0	41	-1.0	-52.92	341.91	3.77	-49.15
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(C)=O	REAL250004843480	0	32	-1.0	-51.45	282.96	1.68	-49.77
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004843481	0	41	-1.0	-53.11	344.19	3.69	-49.42
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)C(C)C	REAL250004843482	0	38	-1.0	-52.31	323.77	3.13	-49.18
CCCCC(=O)[N-]S(=O)(=O)C(CCC)C(=O)OCC	REAL250004843483	0	41	-1.0	-52.20	346.22	4.02	-48.18
CCCC(=O)[N-]S(=O)(=O)C(CCC)C(=O)OCC	REAL250004843484	0	38	-1.0	-51.97	324.74	3.24	-48.73
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004843485	0	39	-1.0	-52.39	334.63	4.05	-48.34
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004843486	0	39	-1.0	-55.26	335.95	2.48	-52.78
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004843487	0	39	-1.0	-55.26	335.95	2.48	-52.78
C=CCCC(=O)[N-]S(=O)(=O)C(CCC)C(=O)OCC	REAL250004843488	0	39	-1.0	-51.82	337.55	3.80	-48.02
CCC=CC(=O)[N-]S(=O)(=O)C(CCC)C(=O)OCC	REAL250004843489	0	39	-1.0	-54.31	337.92	3.85	-50.46
CC=C(C)C(=O)[N-]S(=O)(=O)C(CCC)C(=O)OCC	REAL250004843490	0	39	-1.0	-55.69	333.68	3.84	-51.85
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004843491	0	39	-1.0	-54.17	333.91	3.98	-50.19
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004843492	0	39	-1.0	-54.19	335.14	3.94	-50.25
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004843493	0	39	-1.0	-53.91	335.59	3.97	-49.94
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)CC	REAL250004843494	0	35	-1.0	-51.63	303.23	2.48	-49.15
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004843495	0	36	-1.0	-50.91	320.43	3.31	-47.60
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004843496	0	38	-1.0	-47.50	329.78	3.25	-44.25
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)C(F)CC	REAL250004843497	0	38	-1.0	-50.95	331.20	3.29	-47.66
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004843498	0	36	-1.0	-48.61	320.56	3.36	-45.25
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004843499	0	39	-1.0	-54.19	335.14	3.94	-50.25
CCCC(C(=O)OCC)S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004843500	0	39	-1.0	-55.26	336.19	2.45	-52.81
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1=CC=CO1	REAL250004843501	0	27	-1.0	-50.35	264.65	-1.55	-51.90
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1CC1	REAL250004843502	0	27	-1.0	-47.53	255.11	-1.05	-48.58
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843503	0	32	-1.0	-45.67	282.82	-0.47	-46.14
CCCCCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843504	0	35	-1.0	-45.87	309.09	0.49	-45.38
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1=COC=C1	REAL250004843505	0	27	-1.0	-50.50	264.96	-1.56	-52.06
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1CCC1	REAL250004843506	0	30	-1.0	-47.31	271.33	-0.55	-47.86
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1CCCC1	REAL250004843507	0	33	-1.0	-47.36	287.65	0.04	-47.32
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843508	0	35	-1.0	-44.59	297.79	0.05	-44.54
CCOCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843509	0	30	-1.0	-48.45	279.17	-1.49	-49.94
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843510	0	30	-1.0	-47.99	274.03	-0.54	-48.53
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843511	0	35	-1.0	-46.07	305.16	0.22	-45.85
COCCCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843512	0	33	-1.0	-47.55	299.76	-2.01	-49.56
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843513	0	33	-1.0	-49.00	299.39	-0.79	-49.79
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843514	0	30	-1.0	-47.91	276.49	-0.37	-48.28
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843515	0	35	-1.0	-45.97	299.40	0.69	-45.28
CSCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843516	0	27	-1.0	-47.01	267.66	-1.41	-48.42
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843517	0	32	-1.0	-46.56	283.26	-0.54	-47.10
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843518	0	32	-1.0	-46.89	285.03	-0.65	-47.54
CC(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843519	0	29	-1.0	-46.18	265.14	-1.18	-47.36
CCCCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843520	0	32	-1.0	-45.96	287.59	-0.30	-46.26
CCCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843521	0	29	-1.0	-45.97	266.09	-1.08	-47.05
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843522	0	30	-1.0	-46.38	275.53	-0.30	-46.68
COC(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843523	0	30	-1.0	-48.61	277.54	-1.74	-50.35
COC(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843524	0	30	-1.0	-48.61	277.54	-1.74	-50.35
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843525	0	33	-1.0	-48.74	299.44	-0.76	-49.50
CCCOCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843526	0	33	-1.0	-48.30	300.67	-0.69	-48.99
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843527	0	33	-1.0	-48.65	298.62	-0.92	-49.57
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843528	0	35	-1.0	-47.58	299.25	-0.16	-47.74
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843529	0	33	-1.0	-47.98	297.40	-1.22	-49.20
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843530	0	33	-1.0	-48.97	295.61	0.34	-48.63
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1=COC=N1	REAL250004843531	0	26	-1.0	-51.58	259.48	-5.04	-56.62
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843532	0	33	-1.0	-44.39	297.98	-2.08	-46.47
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843533	0	31	-1.0	-48.60	292.07	-0.92	-49.52
C=CCCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843534	0	30	-1.0	-45.54	278.90	-0.51	-46.05
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843535	0	33	-1.0	-46.03	297.71	0.49	-45.54
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843536	0	35	-1.0	-46.07	299.16	0.02	-46.05
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843537	0	33	-1.0	-49.82	291.04	-1.31	-51.13
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843538	0	35	-1.0	-46.76	304.76	0.21	-46.55
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1CC=CC1	REAL250004843539	0	31	-1.0	-46.69	280.13	-0.06	-46.75
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843540	0	33	-1.0	-46.72	292.50	0.23	-46.49
CCC=CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843541	0	30	-1.0	-48.14	279.27	-0.48	-48.62
CCC1(C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)CC1	REAL250004843542	0	33	-1.0	-49.04	297.44	0.13	-48.91
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1=COCC1	REAL250004843543	0	29	-1.0	-48.42	272.35	-1.97	-50.39
CC(C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1CC1	REAL250004843544	0	33	-1.0	-46.33	295.09	0.28	-46.05
CCOCCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843545	0	33	-1.0	-44.26	300.12	-1.80	-46.06
CC1(C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)CCC1	REAL250004843546	0	33	-1.0	-48.39	290.48	0.01	-48.38
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843547	0	33	-1.0	-45.90	300.40	0.27	-45.63
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1=CCCC1	REAL250004843548	0	31	-1.0	-49.82	282.63	0.04	-49.78
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843549	0	31	-1.0	-49.63	283.77	0.16	-49.47
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843550	0	30	-1.0	-49.14	275.03	-0.48	-49.62
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)C1	REAL250004843551	0	33	-1.0	-47.26	291.06	0.04	-47.22
CC1(C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)CC1	REAL250004843552	0	30	-1.0	-47.96	274.81	-0.39	-48.35
CSC=CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843553	0	28	-1.0	-47.22	280.25	-0.93	-48.15
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843554	0	33	-1.0	-47.43	291.71	0.16	-47.27
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843555	0	33	-1.0	-47.42	291.71	0.16	-47.26
CC1(C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)COC1	REAL250004843556	0	31	-1.0	-43.98	281.84	-2.72	-46.70
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843557	0	30	-1.0	-44.56	283.27	-4.16	-48.72
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843558	0	31	-1.0	-47.47	293.37	0.22	-47.25
CC1(CC(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)CC1	REAL250004843559	0	33	-1.0	-46.17	295.53	0.20	-45.97
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843560	0	35	-1.0	-45.80	301.05	0.19	-45.61
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843561	0	30	-1.0	-47.91	276.49	-0.38	-48.29
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843562	0	30	-1.0	-47.91	276.51	-0.39	-48.30
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1(F)CCC1	REAL250004843563	0	30	-1.0	-46.17	277.78	-0.52	-46.69
CCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843564	0	26	-1.0	-45.66	244.59	-1.84	-47.50
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843565	0	33	-1.0	-49.45	296.00	0.22	-49.23
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843566	0	33	-1.0	-48.04	297.89	0.39	-47.65
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843567	0	33	-1.0	-47.74	295.77	0.23	-47.51
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843568	0	33	-1.0	-46.59	293.79	-0.25	-46.84
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843569	0	33	-1.0	-47.47	292.42	0.39	-47.08
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843570	0	30	-1.0	-49.74	286.94	-0.56	-50.30
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843571	0	33	-1.0	-46.57	296.90	0.37	-46.20
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1CC12CC2	REAL250004843572	0	31	-1.0	-48.41	287.56	0.41	-48.00
CC1(C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)CC1F	REAL250004843573	0	30	-1.0	-43.79	281.02	-0.31	-44.10
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1(F)CC1	REAL250004843574	0	27	-1.0	-46.03	261.78	-1.01	-47.04
COC1(C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)CC1	REAL250004843575	0	31	-1.0	-46.37	285.45	-1.88	-48.25
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1(CF)CC1	REAL250004843576	0	30	-1.0	-50.97	279.00	0.01	-50.96
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843577	0	33	-1.0	-47.95	300.77	0.30	-47.65
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843578	0	29	-1.0	-41.80	270.93	-1.05	-42.85
COCC=CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843579	0	31	-1.0	-49.01	291.53	-2.20	-51.21
O=C(COC1CC1)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843580	0	31	-1.0	-49.25	289.53	-0.71	-49.96
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1CCC1F	REAL250004843581	0	30	-1.0	-51.03	277.12	-0.51	-51.54
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)[C@@H]1C[C@H]1CF	REAL250004843582	0	30	-1.0	-50.10	283.14	-0.25	-50.35
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843583	0	28	-1.0	-42.89	276.10	-0.64	-43.53
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843584	0	28	-1.0	-54.77	272.08	-0.76	-55.53
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843585	0	33	-1.0	-45.67	300.51	0.15	-45.52
CC(C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)=C1CC1	REAL250004843586	0	31	-1.0	-49.64	289.49	0.48	-49.16
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CCC(F)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004843588	0	29	-1.0	-45.19	272.56	-1.02	-46.21
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CC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CCCO1	REAL250004843714	0	39	-1.0	-53.52	312.98	0.26	-53.26
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)COC1	REAL250004843715	0	39	-1.0	-52.05	313.47	-0.01	-52.06
COCC(C)CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843716	0	41	-1.0	-50.87	329.44	0.54	-50.33
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CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843718	0	37	-1.0	-51.67	307.15	1.30	-50.37
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843719	0	41	-1.0	-51.62	322.46	2.68	-48.94
CC=C(C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843720	0	35	-1.0	-53.60	288.70	1.47	-52.13
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CCC(CC)CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843722	0	43	-1.0	-50.42	328.86	2.60	-47.82
CCC(=CC(=O)[N-]S(=O)(=O)CC1CCCOC1)CC	REAL250004843723	0	41	-1.0	-51.31	328.04	2.82	-48.49
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)=C1	REAL250004843724	0	37	-1.0	-52.54	312.33	1.35	-51.19
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1	REAL250004843725	0	41	-1.0	-53.71	324.12	2.45	-51.26
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CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)C1	REAL250004843727	0	38	-1.0	-51.40	304.74	1.98	-49.42
CC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1	REAL250004843728	0	35	-1.0	-52.16	288.49	1.56	-50.60
CSC=CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843729	0	33	-1.0	-51.30	293.92	1.01	-50.29
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843730	0	38	-1.0	-51.33	305.41	2.03	-49.30
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCOC2)N=C1	REAL250004843731	0	37	-1.0	-57.65	313.19	1.25	-56.40
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843732	0	41	-1.0	-49.05	330.30	0.50	-48.55
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CSC(C)CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843734	0	38	-1.0	-52.06	318.83	1.88	-50.18
CCC(SC)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843735	0	38	-1.0	-48.90	321.63	1.88	-47.02
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CCC(C)OCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843738	0	41	-1.0	-53.57	333.89	1.86	-51.71
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843739	0	38	-1.0	-51.32	305.39	2.04	-49.28
CC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)COC1	REAL250004843740	0	36	-1.0	-53.40	295.26	-0.80	-54.20
CC1CCCC1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843741	0	41	-1.0	-52.45	321.58	2.56	-49.89
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843742	0	41	-1.0	-53.81	327.15	1.45	-52.36
C#CCCCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843743	0	39	-1.0	-49.84	328.55	2.94	-46.90
COCC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1	REAL250004843744	0	39	-1.0	-55.16	319.33	1.30	-53.86
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCOC2)OC=N1	REAL250004843745	0	34	-1.0	-51.38	291.00	-2.33	-53.71
C#CCOCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843746	0	37	-1.0	-48.79	319.58	0.68	-48.11
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)C1	REAL250004843747	0	41	-1.0	-51.68	322.87	2.58	-49.10
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CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843749	0	43	-1.0	-52.70	328.86	2.26	-50.44
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CC#CCCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843751	0	39	-1.0	-52.46	328.88	3.12	-49.34
CC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CCOC1	REAL250004843752	0	39	-1.0	-48.75	311.74	-0.11	-48.86
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COC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CCC1	REAL250004843754	0	39	-1.0	-50.97	313.65	0.18	-50.79
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843755	0	35	-1.0	-47.75	296.93	-2.21	-49.96
COC(C)CCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843756	0	41	-1.0	-51.30	332.98	0.71	-50.59
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843757	0	43	-1.0	-50.57	331.02	2.55	-48.02
C#CCCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843758	0	36	-1.0	-51.63	307.05	2.16	-49.47
CC1(CC(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1	REAL250004843759	0	38	-1.0	-49.95	309.20	2.09	-47.86
CCC(C)CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843760	0	40	-1.0	-49.68	314.72	2.09	-47.59
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CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)=CO1	REAL250004843763	0	35	-1.0	-55.69	300.54	1.22	-54.47
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CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CO1	REAL250004843765	0	39	-1.0	-51.20	313.44	0.20	-51.00
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COC(C(=O)[N-]S(=O)(=O)CC1CCCOC1)C(C)C	REAL250004843768	0	41	-1.0	-51.92	327.33	2.07	-49.85
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CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843771	0	39	-1.0	-59.41	324.47	1.56	-57.85
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CCCCC(C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843776	0	43	-1.0	-50.91	339.94	2.93	-47.98
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843777	0	34	-1.0	-46.64	289.85	-0.75	-47.39
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843778	0	41	-1.0	-52.94	320.81	1.19	-51.75
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CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843780	0	38	-1.0	-41.74	310.75	1.51	-40.23
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843781	0	41	-1.0	-50.08	321.73	0.38	-49.70
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CC=C(CC)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843783	0	38	-1.0	-53.89	309.68	2.17	-51.72
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COC(C(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CC1	REAL250004843785	0	39	-1.0	-52.41	320.56	1.81	-50.60
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)=CC=N1	REAL250004843786	0	37	-1.0	-51.65	312.67	1.32	-50.33
CC(C)(C(=O)[N-]S(=O)(=O)CC1CCCOC1)C(F)F	REAL250004843787	0	37	-1.0	-47.38	308.33	1.48	-45.90
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CSC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1	REAL250004843789	0	36	-1.0	-50.32	313.28	1.94	-48.38
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843790	0	43	-1.0	-50.11	337.06	2.81	-47.30
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)C1	REAL250004843791	0	41	-1.0	-51.85	325.29	2.49	-49.36
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CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843794	0	38	-1.0	-52.34	311.57	2.32	-50.02
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CC(C)CCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843796	0	43	-1.0	-50.14	340.34	2.93	-47.21
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CCC(C)=CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843799	0	38	-1.0	-51.79	309.28	2.11	-49.68
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CCC1CC1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843804	0	38	-1.0	-52.34	311.57	2.32	-50.02
CC(C(=O)[N-]S(=O)(=O)CC1CCCOC1)C(C)(F)F	REAL250004843805	0	37	-1.0	-56.08	306.37	1.52	-54.56
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CCCC(OC)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843808	0	41	-1.0	-52.19	333.86	1.68	-50.51
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CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843810	0	41	-1.0	-52.25	333.06	3.10	-49.15
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CC1CC1CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843813	0	38	-1.0	-50.73	310.58	2.31	-48.42
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CCCOC2)N=N1	REAL250004843814	0	34	-1.0	-54.96	295.26	-1.31	-56.27
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843815	0	35	-1.0	-54.42	295.04	2.01	-52.41
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004843816	0	39	-1.0	-50.18	322.16	2.39	-47.79
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CC(C)(C(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CC1	REAL250004843819	0	41	-1.0	-52.40	322.23	2.54	-49.86
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCOC2)N=N1	REAL250004843820	0	36	-1.0	-55.68	308.42	0.10	-55.58
CC(C(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CCC1	REAL250004843821	0	41	-1.0	-51.12	325.13	2.73	-48.39
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CC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1(F)F	REAL250004843825	0	35	-1.0	-51.14	299.40	1.74	-49.40
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CC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1F	REAL250004843827	0	35	-1.0	-47.70	294.70	1.64	-46.06
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COC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1	REAL250004843830	0	36	-1.0	-50.13	298.90	0.11	-50.02
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CC1=C(CCS(=O)(=O)[N-]C(=O)C2CC2C)SC=N1	REAL250004843954	0	33	-1.0	-49.43	305.61	2.07	-47.36
CSCC(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004843955	0	30	-1.0	-48.42	296.32	1.02	-47.40
CCC(C)C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004843956	0	35	-1.0	-48.02	311.93	1.90	-46.12
CC1=C(CCS(=O)(=O)[N-]C(=O)C(C)(C)C)SC=N1	REAL250004843957	0	35	-1.0	-48.25	313.69	1.80	-46.45
CC1=C(CCS(=O)(=O)[N-]C(=O)C(C)C)SC=N1	REAL250004843958	0	32	-1.0	-47.48	293.81	1.26	-46.22
CCCCC(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004843959	0	35	-1.0	-47.41	316.26	2.14	-45.27
CCCC(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004843960	0	32	-1.0	-47.19	294.76	1.36	-45.83
CC1=C(CCS(=O)(=O)[N-]C(=O)CC2CC2)SC=N1	REAL250004843961	0	33	-1.0	-47.81	304.65	2.15	-45.66
COC(C)C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004843962	0	33	-1.0	-50.39	306.21	0.56	-49.83
COC(C)C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004843963	0	33	-1.0	-50.39	306.21	0.56	-49.83
C=CCCC(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004843964	0	33	-1.0	-47.04	307.57	1.92	-45.12
CCC=CC(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004843965	0	33	-1.0	-49.68	307.94	1.97	-47.71
CC=C(C)C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004843966	0	33	-1.0	-50.77	303.69	1.97	-48.80
CC1=C(CCS(=O)(=O)[N-]C(=O)C2(C)CC2)SC=N1	REAL250004843967	0	33	-1.0	-49.45	303.48	2.06	-47.39
CC1=C(CCS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)SC=N1	REAL250004843968	0	33	-1.0	-49.44	305.55	2.07	-47.37
CC1=C(CCS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)SC=N1	REAL250004843969	0	33	-1.0	-49.48	305.55	2.07	-47.41
CCC(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004843970	0	29	-1.0	-47.00	273.26	0.60	-46.40
CC1=C(CCS(=O)(=O)[N-]C(=O)C2(F)CC2)SC=N1	REAL250004843971	0	30	-1.0	-46.95	290.45	1.44	-45.51
CC1=C(CCS(=O)(=O)[N-]C(=O)C(C)CF)SC=N1	REAL250004843972	0	32	-1.0	-42.95	299.79	1.38	-41.57
CC1=C(CCS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)SC=N1	REAL250004843973	0	31	-1.0	-43.92	304.75	1.81	-42.11
CC1=C(CCS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)SC=N1	REAL250004843974	0	31	-1.0	-55.99	300.73	1.64	-54.35
CCC(F)C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004843975	0	32	-1.0	-46.48	301.23	1.41	-45.07
CC1=C(CCS(=O)(=O)[N-]C(=O)C2CC2F)SC=N1	REAL250004843976	0	30	-1.0	-52.86	290.44	1.46	-51.40
CC1=C(CCS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)SC=N1	REAL250004843977	0	33	-1.0	-49.44	305.55	2.07	-47.37
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004843978	0	33	-1.0	-50.39	306.66	0.58	-49.81
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004843979	0	32	-1.0	-50.51	307.10	2.52	-47.99
O=C([N-]S(=O)(=O)C1=CSC2=CC=CC=C12)C1CC1	REAL250004843980	0	28	-1.0	-52.57	271.98	3.02	-49.55
CC(C)CC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004843981	0	33	-1.0	-50.57	299.68	3.60	-46.97
O=C([N-]S(=O)(=O)C1=CSC2=CC=CC=C12)C1CCC1	REAL250004843982	0	31	-1.0	-52.38	288.16	3.52	-48.86
CCOCC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004843983	0	31	-1.0	-53.27	296.03	2.58	-50.69
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004843984	0	31	-1.0	-53.32	290.95	3.54	-49.78
CC1CC1C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004843985	0	31	-1.0	-53.16	293.35	3.69	-49.47
CCC(C)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004843986	0	33	-1.0	-51.53	300.12	3.53	-48.00
CC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004843987	0	24	-1.0	-50.27	241.16	1.42	-48.85
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C21	REAL250004843988	0	33	-1.0	-51.66	301.88	3.43	-48.23
CC(C)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C21	REAL250004843989	0	30	-1.0	-50.94	282.00	2.90	-48.04
CCCCC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004843990	0	33	-1.0	-50.97	304.45	3.78	-47.19
CCCC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004843991	0	30	-1.0	-50.74	282.95	3.00	-47.74
O=C(CC1CC1)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004843992	0	31	-1.0	-51.34	292.41	3.77	-47.57
COC(C)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004843993	0	31	-1.0	-53.28	294.39	2.33	-50.95
COC(C)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004843994	0	31	-1.0	-53.28	294.39	2.33	-50.95
C=CCCC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004843995	0	31	-1.0	-50.52	295.76	3.56	-46.96
CCC=CC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004843996	0	31	-1.0	-53.37	296.13	3.60	-49.77
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004843997	0	31	-1.0	-54.29	291.88	3.60	-50.69
CC1(C(=O)[N-]S(=O)(=O)C2=CSC3=CC=CC=C23)CC1	REAL250004843998	0	31	-1.0	-52.94	291.67	3.69	-49.25
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004843999	0	31	-1.0	-53.13	293.33	3.69	-49.44
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004844000	0	31	-1.0	-53.16	293.35	3.69	-49.47
CCC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004844001	0	27	-1.0	-50.53	261.45	2.23	-48.30
O=C([N-]S(=O)(=O)C1=CSC2=CC=CC=C12)C1(F)CC1	REAL250004844002	0	28	-1.0	-51.10	278.59	3.06	-48.04
O=C([N-]S(=O)(=O)C1=CSC2=CC=CC=C12)C1CC1F	REAL250004844003	0	28	-1.0	-48.07	278.77	3.11	-44.96
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004844004	0	31	-1.0	-53.13	293.33	3.69	-49.44
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004844005	0	31	-1.0	-53.29	294.41	2.33	-50.96
CC(C)(C)OC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC1	REAL250004844006	0	38	-1.0	-51.09	325.37	-0.38	-51.47
CC(=O)[N-]S(=O)(=O)CCNC(=O)OC(C)(C)C	REAL250004844007	0	34	-1.0	-49.23	294.53	-1.95	-51.18
CC(C)C(=O)[N-]S(=O)(=O)CCNC(=O)OC(C)(C)C	REAL250004844008	0	40	-1.0	-49.84	335.38	-0.48	-50.32
CCCC(=O)[N-]S(=O)(=O)CCNC(=O)OC(C)(C)C	REAL250004844009	0	40	-1.0	-49.55	336.34	-0.39	-49.94
CCC(=O)[N-]S(=O)(=O)CCNC(=O)OC(C)(C)C	REAL250004844010	0	37	-1.0	-49.32	314.84	-1.16	-50.48
O=C([N-]S(=O)(=O)CCC1=CC=CC(Cl)=C1)C1CC1	REAL250004844011	0	31	-1.0	-48.98	296.99	4.17	-44.81
CC(=O)[N-]S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL250004844012	0	27	-1.0	-46.72	266.16	2.60	-44.12
CC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL250004844013	0	33	-1.0	-47.61	307.02	4.05	-43.56
CCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL250004844014	0	33	-1.0	-47.33	307.97	4.15	-43.18
CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL250004844015	0	30	-1.0	-46.99	286.47	3.38	-43.61
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004844016	0	27	-1.0	-46.16	280.90	0.80	-45.36
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004844017	0	34	-1.0	-47.62	297.02	0.02	-47.60
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004844018	0	31	-1.0	-49.37	302.27	2.69	-46.68
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004844019	0	39	-1.0	-47.21	323.64	3.12	-44.09
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004844020	0	36	-1.0	-48.25	325.21	3.55	-44.70
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004844021	0	37	-1.0	-49.19	309.81	2.73	-46.46
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004844022	0	30	-1.0	-45.96	287.83	2.36	-43.60
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004844023	0	29	-1.0	-48.67	276.40	0.53	-48.14
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004844024	0	30	-1.0	-46.60	294.03	1.99	-44.61
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004844025	0	27	-1.0	-51.15	263.85	0.20	-50.95
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004844026	0	30	-1.0	-49.36	289.52	1.86	-47.50
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004844027	0	30	-1.0	-50.50	294.41	2.01	-48.49
COC(=O)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004844028	0	31	-1.0	-50.82	296.37	1.57	-49.25
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004844029	0	30	-1.0	-55.40	285.98	2.35	-53.05
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004844030	0	30	-1.0	-51.56	281.43	2.29	-49.27
COC(=O)CCS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004844031	0	32	-1.0	-46.03	282.02	1.23	-44.80
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004844032	0	36	-1.0	-47.09	325.20	3.68	-43.41
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004844033	0	36	-1.0	-47.92	305.97	2.45	-45.47
CCCCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844034	0	35	-1.0	-46.38	308.29	2.22	-44.16
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004844035	0	27	-1.0	-50.47	272.59	1.17	-49.30
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004844036	0	30	-1.0	-50.12	282.17	0.95	-49.17
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004844037	0	34	-1.0	-48.36	299.16	2.40	-45.96
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004844038	0	27	-1.0	-51.44	264.16	0.20	-51.24
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004844039	0	31	-1.0	-45.54	302.23	2.70	-42.84
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004844040	0	33	-1.0	-47.82	286.85	1.77	-46.05
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004844041	0	33	-1.0	-50.37	297.48	2.91	-47.46
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004844042	0	36	-1.0	-50.84	318.87	3.58	-47.26
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004844043	0	36	-1.0	-52.70	324.23	3.62	-49.08
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004844044	0	39	-1.0	-46.53	330.40	3.30	-43.23
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004844045	0	30	-1.0	-49.55	287.84	2.36	-47.19
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004844046	0	27	-1.0	-49.69	272.61	1.22	-48.47
COC(=O)CCS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004844047	0	35	-1.0	-44.83	296.98	1.69	-43.14
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004844048	0	33	-1.0	-51.01	301.37	0.44	-50.57
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004844049	0	32	-1.0	-55.06	298.87	1.01	-54.05
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(=O)OC)C=C1	REAL250004844050	0	36	-1.0	-51.15	324.31	3.74	-47.41
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004844051	0	36	-1.0	-50.59	318.85	3.59	-47.00
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004844052	0	33	-1.0	-52.24	302.83	2.96	-49.28
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004844053	0	36	-1.0	-52.85	319.80	3.50	-49.35
CCOCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844054	0	30	-1.0	-49.16	278.37	0.12	-49.04
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004844055	0	35	-1.0	-46.59	304.36	1.96	-44.63
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004844056	0	30	-1.0	-50.45	285.83	-0.01	-50.46
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004844057	0	34	-1.0	-47.39	297.81	2.33	-45.06
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004844058	0	33	-1.0	-50.53	304.07	1.78	-48.75
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004844059	0	36	-1.0	-48.23	320.56	3.36	-44.87
COC(=O)CCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004844060	0	28	-1.0	-49.47	287.67	0.96	-48.51
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004844061	0	31	-1.0	-51.73	285.50	2.15	-49.58
COC(=O)CCS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004844062	0	31	-1.0	-43.52	293.29	-3.01	-46.53
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004844063	0	30	-1.0	-48.63	285.40	0.91	-47.72
CCSCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844064	0	33	-1.0	-44.70	309.99	2.02	-42.68
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(=O)OC)O1	REAL250004844065	0	33	-1.0	-51.61	307.24	1.80	-49.81
CCC1=NNC(C(=O)[N-]S(=O)(=O)CCC(=O)OC)=C1	REAL250004844066	0	33	-1.0	-45.72	305.94	-0.08	-45.80
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004844067	0	37	-1.0	-48.56	321.71	0.99	-47.57
COC(=O)CCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004844068	0	32	-1.0	-48.51	288.91	-0.83	-49.34
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004844069	0	32	-1.0	-45.03	297.91	1.58	-43.45
COCCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844070	0	33	-1.0	-48.05	298.97	-0.27	-48.32
CCOC(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844071	0	33	-1.0	-49.77	298.59	0.82	-48.95
CCOCCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844072	0	36	-1.0	-48.02	320.82	0.70	-47.32
COC(=O)CCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004844073	0	36	-1.0	-45.17	319.59	0.68	-44.49
COC(=O)CCS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004844074	0	34	-1.0	-52.78	314.04	-0.11	-52.89
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004844075	0	31	-1.0	-55.88	286.77	0.74	-55.14
COC(=O)CCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004844076	0	34	-1.0	-49.60	310.04	1.70	-47.90
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004844077	0	33	-1.0	-51.70	302.83	2.97	-48.73
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004844078	0	36	-1.0	-47.23	306.99	2.49	-44.74
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004844079	0	36	-1.0	-51.13	314.30	3.46	-47.67
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004844080	0	30	-1.0	-46.22	293.79	1.82	-44.40
CCCCC(CC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844081	0	41	-1.0	-46.26	341.32	4.01	-42.25
CCC(CC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844082	0	35	-1.0	-46.24	298.32	2.47	-43.77
CCCCCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844083	0	38	-1.0	-46.20	329.79	3.00	-43.20
COC(=O)CCS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004844084	0	33	-1.0	-53.66	304.58	-1.78	-55.44
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004844085	0	34	-1.0	-52.29	299.89	0.91	-51.38
COCCSCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844086	0	34	-1.0	-46.36	321.99	0.29	-46.07
CCOC1CC1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844087	0	34	-1.0	-46.58	309.88	0.58	-46.00
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004844088	0	31	-1.0	-43.16	287.82	0.89	-42.27
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004844089	0	33	-1.0	-45.70	303.01	-1.58	-47.28
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004844090	0	30	-1.0	-51.80	285.76	1.02	-50.78
C=CCSCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844091	0	31	-1.0	-47.69	301.13	1.78	-45.91
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004844092	0	30	-1.0	-51.39	281.73	0.84	-50.55
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004844093	0	34	-1.0	-52.26	305.66	2.65	-49.61
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004844094	0	33	-1.0	-46.77	305.95	1.80	-44.97
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004844095	0	32	-1.0	-46.22	302.59	1.06	-45.16
COC(=O)CCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004844096	0	37	-1.0	-49.76	323.31	2.17	-47.59
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844097	0	36	-1.0	-45.33	323.32	-0.77	-46.10
COC(=O)CCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004844098	0	33	-1.0	-46.54	306.20	0.86	-45.68
COC(=O)CCS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004844099	0	33	-1.0	-55.14	301.38	-0.04	-55.18
COC(=O)CCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004844100	0	33	-1.0	-48.08	306.59	1.85	-46.23
CCCCSCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844101	0	36	-1.0	-47.31	331.32	2.80	-44.51
COC(=O)CCS(=O)(=O)[N-]C(=O)CSC	REAL250004844102	0	27	-1.0	-47.48	266.86	0.32	-47.16
CCC(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844103	0	32	-1.0	-47.05	282.46	1.19	-45.86
COC(=O)CCS(=O)(=O)[N-]C(=O)CCSC	REAL250004844104	0	30	-1.0	-44.58	288.53	1.13	-43.45
COC(=O)CCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004844105	0	36	-1.0	-48.41	323.19	2.33	-46.08
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004844106	0	32	-1.0	-47.25	284.22	1.10	-46.15
CCCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844107	0	32	-1.0	-46.48	286.79	1.44	-45.04
CCCCCCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844108	0	41	-1.0	-46.21	351.28	3.78	-42.43
CCCSCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844109	0	33	-1.0	-47.56	309.82	2.02	-45.54
COC(=O)CCS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004844110	0	34	-1.0	-48.64	301.39	2.60	-46.04
COC(=O)CCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004844111	0	34	-1.0	-50.22	299.22	2.48	-47.74
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004844112	0	30	-1.0	-49.29	276.73	-0.14	-49.43
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004844113	0	33	-1.0	-47.27	302.30	1.03	-46.24
CCOC(CC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844114	0	36	-1.0	-48.73	319.62	1.68	-47.05
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004844115	0	39	-1.0	-50.07	340.19	2.30	-47.77
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844116	0	36	-1.0	-48.04	316.46	2.70	-45.34
COC(=O)CCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004844117	0	29	-1.0	-61.33	285.32	-3.00	-64.33
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004844118	0	37	-1.0	-50.12	330.03	2.43	-47.69
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004844119	0	30	-1.0	-49.29	276.73	-0.14	-49.43
COC(=O)CCS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004844120	0	36	-1.0	-46.21	311.68	2.68	-43.53
COC(=O)CCS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004844121	0	33	-1.0	-49.45	298.64	0.85	-48.60
C=CCCOCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844122	0	34	-1.0	-48.72	312.68	1.48	-47.24
COCCOCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844123	0	37	-1.0	-46.99	332.95	-0.80	-47.79
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004844124	0	31	-1.0	-43.96	284.33	-2.54	-46.50
CCCOCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844125	0	33	-1.0	-49.06	299.86	0.92	-48.14
CCCCOC(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844126	0	39	-1.0	-49.62	341.59	2.39	-47.23
COC(=O)CCS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004844127	0	39	-1.0	-48.86	338.93	2.21	-46.65
COCCCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844128	0	36	-1.0	-46.04	320.46	0.51	-45.53
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844129	0	37	-1.0	-49.53	332.90	2.17	-47.36
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004844130	0	29	-1.0	-48.86	289.52	0.07	-48.79
CCC(OC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844131	0	33	-1.0	-48.05	297.79	0.73	-47.32
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004844132	0	30	-1.0	-46.37	280.35	0.46	-45.91
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004844133	0	33	-1.0	-49.93	306.62	0.67	-49.26
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004844134	0	36	-1.0	-48.45	325.21	3.54	-44.91
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844135	0	35	-1.0	-48.12	298.45	1.59	-46.53
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004844136	0	39	-1.0	-47.71	316.75	2.85	-44.86
COC(=O)CCS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004844137	0	33	-1.0	-48.25	296.60	0.44	-47.81
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004844138	0	37	-1.0	-46.57	310.82	0.40	-46.17
CCCC(C)CC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844139	0	38	-1.0	-45.99	321.74	2.65	-43.34
COC(=O)CCS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004844140	0	41	-1.0	-46.18	338.90	3.15	-43.03
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004844141	0	34	-1.0	-45.88	296.97	0.05	-45.83
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004844142	0	26	-1.0	-53.44	267.13	-0.90	-54.34
CCC=C(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844143	0	33	-1.0	-49.67	294.80	2.09	-47.58
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004844144	0	29	-1.0	-52.19	278.25	-2.47	-54.66
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004844145	0	36	-1.0	-48.83	306.19	2.29	-46.54
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004844146	0	26	-1.0	-52.16	258.68	-3.29	-55.45
COC(=O)CCS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004844147	0	34	-1.0	-49.43	315.42	-2.37	-51.80
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004844148	0	37	-1.0	-47.69	319.69	3.10	-44.59
COC(=O)CCS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004844149	0	41	-1.0	-46.67	342.02	3.13	-43.54
CCC(CC(=O)[N-]S(=O)(=O)CCC(=O)OC)C(C)C	REAL250004844150	0	41	-1.0	-46.83	332.00	2.85	-43.98
COCC(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844151	0	33	-1.0	-44.97	297.17	-0.35	-45.32
C=CCOCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844152	0	31	-1.0	-49.38	291.27	0.69	-48.69
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004844153	0	33	-1.0	-51.25	303.96	0.56	-50.69
CCN1C=C(C(=O)[N-]S(=O)(=O)CCC(=O)OC)C=N1	REAL250004844154	0	33	-1.0	-50.48	307.36	0.86	-49.62
CCCCOCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844155	0	36	-1.0	-48.87	321.37	1.70	-47.17
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004844156	0	37	-1.0	-46.01	314.70	0.73	-45.28
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004844157	0	33	-1.0	-44.88	306.93	1.69	-43.19
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004844158	0	34	-1.0	-49.51	308.86	3.43	-46.08
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004844159	0	39	-1.0	-48.16	326.81	3.05	-45.11
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004844160	0	33	-1.0	-46.50	296.91	2.23	-44.27
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004844161	0	35	-1.0	-46.39	298.36	1.72	-44.67
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004844162	0	34	-1.0	-45.12	305.36	2.18	-42.94
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004844163	0	38	-1.0	-45.48	310.25	2.04	-43.44
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004844164	0	33	-1.0	-50.61	290.24	0.31	-50.30
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004844165	0	35	-1.0	-44.97	297.20	0.18	-44.79
CCCC(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844166	0	35	-1.0	-47.20	303.96	1.95	-45.25
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004844167	0	32	-1.0	-53.57	296.45	-1.06	-54.63
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004844168	0	38	-1.0	-46.81	320.52	2.35	-44.46
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004844169	0	31	-1.0	-47.25	279.33	1.67	-45.58
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(=O)OC)N=CO1	REAL250004844170	0	32	-1.0	-52.64	298.15	-1.72	-54.36
COC(=O)CCS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004844171	0	36	-1.0	-45.73	331.52	2.68	-43.05
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004844172	0	34	-1.0	-46.57	298.01	-0.07	-46.64
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004844173	0	39	-1.0	-48.10	320.29	2.85	-45.25
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004844174	0	33	-1.0	-50.02	304.64	2.09	-47.93
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004844175	0	33	-1.0	-47.20	291.70	1.96	-45.24
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844176	0	38	-1.0	-45.03	311.21	2.17	-42.86
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004844177	0	32	-1.0	-48.11	292.63	1.14	-46.97
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004844178	0	39	-1.0	-48.04	325.68	3.04	-45.00
CCC1(C(=O)[N-]S(=O)(=O)CCC(=O)OC)CC1	REAL250004844179	0	33	-1.0	-49.39	296.85	1.88	-47.51
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004844180	0	30	-1.0	-49.54	289.48	1.80	-47.74
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004844181	0	33	-1.0	-52.28	303.65	1.66	-50.62
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004844182	0	36	-1.0	-46.71	313.52	2.74	-43.97
C=CCOCCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844183	0	37	-1.0	-48.22	333.72	1.27	-46.95
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004844184	0	29	-1.0	-48.97	271.55	-0.24	-49.21
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004844185	0	29	-1.0	-41.69	283.42	1.05	-40.64
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004844186	0	33	-1.0	-46.63	294.29	2.01	-44.62
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004844187	0	33	-1.0	-47.67	305.94	1.64	-46.03
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004844188	0	41	-1.0	-46.67	331.89	2.95	-43.72
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004844189	0	32	-1.0	-53.72	293.30	1.02	-52.70
CCC1(C(=O)[N-]S(=O)(=O)CCC(=O)OC)CCC1	REAL250004844190	0	36	-1.0	-49.53	307.53	2.19	-47.34
COC(=O)CCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004844191	0	39	-1.0	-47.96	326.01	3.49	-44.47
CCOCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844192	0	33	-1.0	-44.85	299.32	-0.07	-44.92
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004844193	0	37	-1.0	-46.23	320.48	0.71	-45.52
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004844194	0	33	-1.0	-48.67	289.15	1.70	-46.97
C=CCCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844195	0	33	-1.0	-46.40	299.60	2.00	-44.40
COC(=O)CCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004844196	0	35	-1.0	-52.26	313.82	-0.43	-52.69
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004844197	0	37	-1.0	-49.83	319.59	3.11	-46.72
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004844198	0	30	-1.0	-42.56	283.76	1.35	-41.21
CCCC1(C(=O)[N-]S(=O)(=O)CCC(=O)OC)CC1	REAL250004844199	0	36	-1.0	-49.80	318.19	2.64	-47.16
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844200	0	41	-1.0	-49.35	330.32	2.54	-46.81
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004844201	0	31	-1.0	-50.45	281.84	1.80	-48.65
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004844202	0	31	-1.0	-56.12	290.60	1.82	-54.30
COC(=O)CCS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004844203	0	31	-1.0	-50.21	282.97	1.88	-48.33
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004844204	0	37	-1.0	-50.51	317.92	1.74	-48.77
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004844205	0	34	-1.0	-50.26	298.50	0.05	-50.21
CCC1(C(=O)[N-]S(=O)(=O)CCC(=O)OC)COC1	REAL250004844206	0	34	-1.0	-48.90	299.00	-0.20	-49.10
COCC(C)CC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844207	0	36	-1.0	-47.24	314.96	0.34	-46.90
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004844208	0	32	-1.0	-47.69	298.64	1.09	-46.60
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844209	0	36	-1.0	-49.99	315.99	3.61	-46.38
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004844210	0	34	-1.0	-47.51	302.87	-1.55	-49.06
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004844211	0	32	-1.0	-47.93	292.67	1.10	-46.83
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844212	0	36	-1.0	-48.07	307.98	2.48	-45.59
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004844213	0	34	-1.0	-49.12	301.63	2.61	-46.51
CCC(CC)CC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844214	0	38	-1.0	-46.76	318.28	2.49	-44.27
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004844215	0	29	-1.0	-44.34	282.82	0.58	-43.76
CCCC1(C(=O)[N-]S(=O)(=O)CCC(=O)OC)CCC1	REAL250004844216	0	39	-1.0	-49.97	328.40	2.99	-46.98
CCC(=CC(=O)[N-]S(=O)(=O)CCC(=O)OC)CC	REAL250004844217	0	36	-1.0	-47.96	313.56	2.62	-45.34
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004844218	0	32	-1.0	-49.13	297.85	1.14	-47.99
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004844219	0	39	-1.0	-46.96	327.12	3.12	-43.84
COC(=O)CCS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004844220	0	37	-1.0	-49.47	319.11	3.10	-46.37
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004844221	0	36	-1.0	-49.90	309.64	2.25	-47.65
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004844222	0	31	-1.0	-43.49	288.58	1.47	-42.02
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004844223	0	32	-1.0	-50.69	299.20	1.09	-49.60
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004844223	1	32	-1.0	-52.41	299.81	0.70	-51.71
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004844224	0	33	-1.0	-48.04	291.52	1.83	-46.21
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004844225	0	33	-1.0	-52.71	306.86	1.69	-51.02
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004844226	0	35	-1.0	-44.82	315.59	1.20	-43.62
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844227	0	37	-1.0	-46.10	327.98	3.41	-42.69
COC(=O)CCS(=O)(=O)[N-]C(=O)C=CSC	REAL250004844228	0	28	-1.0	-47.77	279.45	0.80	-46.97
CCC1CCC(C(=O)[N-]S(=O)(=O)CCC(=O)OC)O1	REAL250004844229	0	37	-1.0	-52.03	322.03	1.93	-50.10
CCC1(C(=O)[N-]S(=O)(=O)CCC(=O)OC)CCCC1	REAL250004844230	0	39	-1.0	-47.61	319.45	3.59	-44.02
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004844231	0	37	-1.0	-46.42	321.95	3.90	-42.52
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004844232	0	33	-1.0	-47.81	290.92	1.83	-45.98
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004844233	0	32	-1.0	-54.31	298.71	1.04	-53.27
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004844234	0	33	-1.0	-49.96	306.47	1.84	-48.12
CCCC(C(=O)[N-]S(=O)(=O)CCC(=O)OC)C(C)C	REAL250004844235	0	41	-1.0	-46.28	336.50	3.78	-42.50
CCCC(CCC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844236	0	41	-1.0	-46.74	341.86	3.97	-42.77
COC(=O)CCS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004844237	0	29	-1.0	-49.63	288.70	1.60	-48.03
COCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844238	0	36	-1.0	-45.42	315.83	0.30	-45.12
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004844239	0	30	-1.0	-48.84	284.55	1.01	-47.83
COC(=O)CCS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004844240	0	33	-1.0	-48.56	304.35	1.68	-46.88
COCCC1(C(=O)[N-]S(=O)(=O)CCC(=O)OC)CC1	REAL250004844241	0	37	-1.0	-48.78	330.37	0.93	-47.85
CCC(SC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844242	0	33	-1.0	-45.30	306.23	1.63	-43.67
COC(=O)CCS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004844243	0	37	-1.0	-50.57	320.98	1.92	-48.65
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004844244	0	34	-1.0	-50.80	298.04	1.16	-49.64
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004844245	0	34	-1.0	-50.59	300.06	2.48	-48.11
CCC(C)OCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844246	0	36	-1.0	-49.78	319.41	1.66	-48.12
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004844247	0	33	-1.0	-47.82	290.91	1.83	-45.99
COC(=O)CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004844248	0	37	-1.0	-50.08	312.32	2.70	-47.38
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004844249	0	34	-1.0	-50.05	306.72	2.19	-47.86
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004844250	0	31	-1.0	-49.50	280.76	-0.99	-50.49
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004844251	0	36	-1.0	-48.68	307.60	2.38	-46.30
COCCCOCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844252	0	37	-1.0	-50.70	333.54	-0.01	-50.71
COC(=O)CCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004844253	0	36	-1.0	-50.03	312.67	1.24	-48.79
COCCCC(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844254	0	39	-1.0	-46.53	337.62	1.03	-45.50
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004844255	0	36	-1.0	-47.87	326.26	2.43	-45.44
C#CCCCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844256	0	34	-1.0	-46.47	314.07	2.74	-43.73
COCC1(C(=O)[N-]S(=O)(=O)CCC(=O)OC)CC1	REAL250004844257	0	34	-1.0	-51.33	304.87	1.11	-50.22
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004844258	0	29	-1.0	-48.44	276.52	-2.52	-50.96
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004844259	0	32	-1.0	-49.20	298.51	-1.78	-50.98
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004844260	0	26	-1.0	-41.01	275.62	1.06	-39.95
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004844261	0	34	-1.0	-44.09	313.85	-2.11	-46.20
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004844262	0	37	-1.0	-50.52	316.63	3.25	-47.27
C#CCOCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844263	0	32	-1.0	-45.71	305.10	0.48	-45.23
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844264	0	41	-1.0	-45.60	329.27	2.96	-42.64
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004844265	0	37	-1.0	-47.76	318.20	0.79	-46.97
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004844266	0	36	-1.0	-47.99	308.49	2.40	-45.59
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004844267	0	30	-1.0	-47.24	288.84	0.90	-46.34
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004844268	0	28	-1.0	-43.89	271.33	0.32	-43.57
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844269	0	38	-1.0	-48.71	314.38	2.05	-46.66
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004844270	0	35	-1.0	-50.92	310.28	0.49	-50.43
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004844271	0	32	-1.0	-49.28	288.49	0.08	-49.20
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004844272	0	33	-1.0	-46.69	306.86	1.61	-45.08
CC#CCCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844273	0	34	-1.0	-48.91	314.40	2.92	-45.99
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004844274	0	34	-1.0	-45.23	297.26	-0.31	-45.54
COC(=O)CCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004844275	0	34	-1.0	-48.02	297.45	2.33	-45.69
COC(=O)CCS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004844276	0	36	-1.0	-46.60	310.28	-2.15	-48.75
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004844277	0	34	-1.0	-47.60	298.40	0.12	-47.48
COC(=O)CCS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004844278	0	30	-1.0	-45.17	282.47	-2.43	-47.60
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004844279	0	29	-1.0	-43.71	283.52	0.43	-43.28
COC(=O)CCS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004844280	0	36	-1.0	-47.03	310.47	-2.42	-49.45
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004844281	0	37	-1.0	-50.48	312.02	0.54	-49.94
C#CCCCCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844282	0	37	-1.0	-48.04	335.57	3.52	-44.52
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004844283	0	39	-1.0	-48.09	328.03	2.92	-45.17
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004844284	0	36	-1.0	-47.76	318.50	0.51	-47.25
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004844285	0	36	-1.0	-48.43	320.73	3.40	-45.03
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004844286	0	36	-1.0	-48.41	320.70	3.40	-45.01
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844287	0	38	-1.0	-46.56	316.38	2.35	-44.21
COC(=O)CCS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004844288	0	39	-1.0	-48.18	341.09	1.44	-46.74
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004844289	0	34	-1.0	-48.89	308.13	0.26	-48.63
C=CCC1(C(=O)[N-]S(=O)(=O)CCC(=O)OC)CCC1	REAL250004844290	0	37	-1.0	-47.83	319.28	3.43	-44.40
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004844291	0	37	-1.0	-49.85	317.01	0.87	-48.98
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004844292	0	37	-1.0	-45.17	313.83	0.72	-44.45
C#CCCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844293	0	31	-1.0	-47.96	292.57	1.96	-46.00
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004844294	0	33	-1.0	-46.52	294.72	1.90	-44.62
CCC(C)CC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844295	0	35	-1.0	-46.16	300.25	1.89	-44.27
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004844296	0	39	-1.0	-48.34	319.32	2.74	-45.60
COC(=O)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004844297	0	32	-1.0	-51.21	298.85	1.28	-49.93
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004844298	0	34	-1.0	-47.82	311.82	-0.31	-48.13
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004844299	0	30	-1.0	-51.62	286.07	1.02	-50.60
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004844300	0	30	-1.0	-54.22	282.88	-0.67	-54.89
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004844301	0	39	-1.0	-48.20	322.68	2.91	-45.29
COC(=O)CCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004844302	0	34	-1.0	-44.77	299.16	-0.00	-44.77
COC(=O)CCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004844303	0	32	-1.0	-44.70	286.27	1.26	-43.44
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844304	0	33	-1.0	-46.52	302.17	1.31	-45.21
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004844305	0	37	-1.0	-50.78	312.39	3.09	-47.69
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004844306	0	30	-1.0	-48.14	284.54	0.84	-47.30
COC(=O)CCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004844307	0	32	-1.0	-46.26	300.00	-0.37	-46.63
COC(=O)CCS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004844308	0	36	-1.0	-48.76	315.88	1.27	-47.49
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004844309	0	34	-1.0	-54.87	305.79	-0.15	-55.02
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004844310	0	39	-1.0	-48.74	322.49	2.76	-45.98
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004844311	0	34	-1.0	-44.00	304.21	-2.06	-46.06
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004844312	0	33	-1.0	-46.84	293.77	1.80	-45.04
CCC1=NC(C(=O)[N-]S(=O)(=O)CCC(=O)OC)=CO1	REAL250004844313	0	32	-1.0	-52.02	302.15	-1.78	-53.80
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004844314	0	37	-1.0	-48.72	315.94	3.02	-45.70
COC(=O)CCS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004844315	0	34	-1.0	-55.26	309.99	1.36	-53.90
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004844316	0	39	-1.0	-47.48	321.38	2.91	-44.57
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004844317	0	36	-1.0	-48.40	320.72	3.40	-45.00
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004844318	0	28	-1.0	-48.56	272.26	0.19	-48.37
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004844319	0	33	-1.0	-49.49	293.84	1.87	-47.62
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004844320	0	30	-1.0	-46.50	276.95	1.22	-45.28
CCOCC1(C(=O)[N-]S(=O)(=O)CCC(=O)OC)CC1	REAL250004844321	0	37	-1.0	-51.41	326.72	2.10	-49.31
COC(=O)CCS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004844322	0	37	-1.0	-51.84	315.34	2.06	-49.78
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844323	0	41	-1.0	-48.94	335.88	2.83	-46.11
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004844324	0	30	-1.0	-47.51	286.93	1.58	-45.93
CCCCC(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844325	0	38	-1.0	-47.11	325.44	2.74	-44.37
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004844326	0	29	-1.0	-42.81	275.37	-0.95	-43.76
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004844327	0	37	-1.0	-48.09	309.57	0.69	-47.40
COC(=O)CCS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004844328	0	36	-1.0	-49.38	306.34	0.99	-48.39
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004844329	0	26	-1.0	-49.89	267.86	-0.75	-50.64
COC(=O)CCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004844330	0	33	-1.0	-39.16	296.27	1.31	-37.85
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844331	0	36	-1.0	-46.76	306.83	0.14	-46.62
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004844332	0	33	-1.0	-44.64	300.66	1.95	-42.69
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004844333	0	41	0.0	-40.46	323.98	2.14	-38.32
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004844333	1	40	-1.0	-44.99	325.52	0.23	-44.76
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(=O)OC)C=CO1	REAL250004844334	0	33	-1.0	-50.60	303.65	1.73	-48.87
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004844335	0	37	-1.0	-48.24	314.63	0.75	-47.49
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004844336	0	34	-1.0	-56.49	305.79	2.25	-54.24
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004844337	0	37	-1.0	-47.28	313.63	0.55	-46.73
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004844338	0	29	-1.0	-52.32	288.36	0.45	-51.87
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004844339	0	34	-1.0	-46.97	312.29	2.31	-44.66
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004844340	0	29	-1.0	-45.58	277.95	0.93	-44.65
CC=C(CC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844341	0	33	-1.0	-49.98	295.20	1.96	-48.02
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004844342	0	35	-1.0	-48.86	309.12	0.23	-48.63
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004844343	0	32	-1.0	-49.45	290.92	-0.67	-50.12
COC(=O)CCS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004844344	0	34	-1.0	-50.11	304.04	1.44	-48.67
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004844345	0	32	-1.0	-47.81	298.20	1.13	-46.68
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004844346	0	32	-1.0	-43.83	293.85	1.29	-42.54
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004844347	0	37	-1.0	-48.07	313.42	0.71	-47.36
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844348	0	39	-1.0	-50.19	329.53	1.76	-48.43
COC(=O)CCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004844349	0	34	-1.0	-46.77	298.50	-0.00	-46.77
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004844350	0	27	-1.0	-49.23	278.84	0.75	-48.48
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004844351	0	31	-1.0	-47.09	298.80	1.75	-45.34
CCC(C)CCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844352	0	38	-1.0	-46.55	322.59	2.61	-43.94
CCC1OCCC1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844353	0	37	-1.0	-47.80	315.33	0.66	-47.14
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004844354	0	34	-1.0	-47.60	303.35	-0.13	-47.73
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004844355	0	36	-1.0	-47.87	305.60	2.17	-45.70
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004844356	0	30	-1.0	-51.11	294.45	1.98	-49.13
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004844357	0	33	-1.0	-51.70	303.08	1.51	-50.19
COC(=O)CCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004844358	0	27	-1.0	-47.34	268.11	-0.49	-47.83
COCC1(C(=O)[N-]S(=O)(=O)CCC(=O)OC)CCC1	REAL250004844359	0	37	-1.0	-51.05	320.33	1.31	-49.74
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004844360	0	29	-1.0	-49.73	280.17	-1.67	-51.40
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004844361	0	33	-1.0	-52.46	308.02	1.64	-50.82
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004844362	0	36	-1.0	-45.40	324.00	2.14	-43.26
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004844363	0	37	-1.0	-47.33	314.17	2.68	-44.65
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004844364	0	30	-1.0	-49.69	290.73	1.91	-47.78
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004844365	0	37	-1.0	-46.99	315.40	3.18	-43.81
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844366	0	33	-1.0	-48.63	297.09	2.12	-46.51
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004844367	0	27	-1.0	-46.27	267.30	0.83	-45.44
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004844368	0	39	-1.0	-48.87	322.85	2.79	-46.08
COC(=O)CCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004844369	0	27	-1.0	-45.69	280.01	0.73	-44.96
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004844370	0	39	-1.0	-48.63	337.84	3.44	-45.19
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844371	0	35	-1.0	-45.29	312.77	0.53	-44.76
COC(=O)CCS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004844372	0	38	-1.0	-46.54	325.86	2.73	-43.81
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004844373	0	26	-1.0	-51.79	266.41	-0.35	-52.14
CCC1CCCC1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844374	0	39	-1.0	-48.94	323.07	2.92	-46.02
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844375	0	32	-1.0	-51.70	304.38	1.36	-50.34
CCC(C)=CC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844376	0	33	-1.0	-48.22	294.96	1.92	-46.30
COC(=O)CCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004844377	0	35	-1.0	-50.79	313.51	0.58	-50.21
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004844378	0	39	-1.0	-48.77	320.62	3.13	-45.64
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004844379	0	32	-1.0	-47.37	306.91	0.90	-46.47
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844380	0	33	-1.0	-47.02	292.98	1.50	-45.52
COC(=O)CCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004844381	0	31	-1.0	-47.85	298.90	2.03	-45.82
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004844382	0	34	-1.0	-48.91	307.99	2.93	-45.98
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCC(=O)OC)=N1	REAL250004844383	0	32	-1.0	-49.92	301.98	-0.83	-50.75
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844384	0	35	-1.0	-53.98	319.45	-3.13	-57.11
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844385	0	36	-1.0	-47.71	313.38	2.19	-45.52
CCC1CC1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844386	0	33	-1.0	-47.89	291.63	2.06	-45.83
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004844387	0	32	-1.0	-51.90	291.89	1.32	-50.58
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844388	0	32	-1.0	-42.99	297.20	-0.09	-43.08
COC(=O)CCS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004844389	0	30	-1.0	-50.01	286.14	1.18	-48.83
COC(=O)CCS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004844390	0	34	-1.0	-48.11	305.25	2.53	-45.58
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004844391	0	31	-1.0	-54.14	291.77	1.48	-52.66
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004844392	0	30	-1.0	-50.00	294.24	1.89	-48.11
CCCC(OC)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844393	0	36	-1.0	-48.24	319.56	1.46	-46.78
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004844394	0	30	-1.0	-57.92	285.28	-0.04	-57.96
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004844395	0	27	-1.0	-53.64	277.71	1.28	-52.36
COCC(C)C(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844396	0	39	-1.0	-47.49	331.08	0.81	-46.68
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844397	0	36	-1.0	-48.46	318.59	2.90	-45.56
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004844398	0	26	-1.0	-48.10	267.57	-0.65	-48.75
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004844399	0	37	-1.0	-46.58	313.00	0.73	-45.85
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004844400	0	32	-1.0	-52.70	298.65	-1.77	-54.47
COC(=O)CCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004844401	0	36	-1.0	-46.53	318.40	3.01	-43.52
COC(=O)CCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004844402	0	39	-1.0	-44.77	320.69	2.94	-41.83
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004844403	0	36	-1.0	-47.26	310.70	2.39	-44.87
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004844404	0	30	-1.0	-51.99	298.23	0.70	-51.29
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004844405	0	34	-1.0	-45.33	305.76	2.17	-43.16
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004844406	0	33	-1.0	-47.16	296.11	2.10	-45.06
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004844407	0	29	-1.0	-52.51	280.78	-1.51	-54.02
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004844408	0	30	-1.0	-50.01	280.54	1.81	-48.20
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844409	0	34	-1.0	-46.47	307.68	2.19	-44.28
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844410	0	39	-1.0	-49.82	332.12	0.66	-49.16
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004844411	0	31	-1.0	-45.31	284.02	-0.80	-46.11
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004844412	0	33	-1.0	-46.67	303.28	2.01	-44.66
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004844413	0	36	-1.0	-48.46	307.76	2.34	-46.12
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004844414	0	39	-1.0	-46.11	321.50	2.92	-43.19
COC(=O)CCS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004844415	0	36	-1.0	-51.59	329.14	2.74	-48.85
CCOC1CC(C(=O)[N-]S(=O)(=O)CCC(=O)OC)C1	REAL250004844416	0	37	-1.0	-47.35	325.73	1.14	-46.21
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004844417	0	37	-1.0	-50.09	318.01	3.11	-46.98
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004844418	0	31	-1.0	-53.10	293.95	-0.10	-53.20
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004844419	0	35	-1.0	-52.01	301.86	0.34	-51.67
COC(=O)CCS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004844420	0	41	-1.0	-46.23	347.36	3.51	-42.72
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004844421	0	37	-1.0	-47.56	311.45	0.81	-46.75
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004844422	0	36	-1.0	-47.37	310.65	2.53	-44.84
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844423	0	39	-1.0	-50.32	329.48	1.90	-48.42
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004844424	0	33	-1.0	-58.03	303.71	0.60	-57.43
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844425	0	41	-1.0	-46.85	334.65	3.01	-43.84
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004844426	0	33	-1.0	-46.60	298.73	1.11	-45.49
COCC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844427	0	39	-1.0	-45.47	328.58	0.90	-44.57
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004844428	0	36	-1.0	-50.74	310.73	2.46	-48.28
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004844429	0	33	-1.0	-45.56	304.86	2.13	-43.43
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004844430	0	29	-1.0	-42.92	283.26	1.04	-41.88
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004844431	0	35	-1.0	-48.51	302.22	2.64	-45.87
COC(=O)CCS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004844432	0	39	-1.0	-48.42	336.66	1.99	-46.43
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004844433	0	37	-1.0	-47.79	313.09	3.08	-44.71
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004844434	0	31	-1.0	-48.92	286.76	2.15	-46.77
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004844435	0	30	-1.0	-47.34	284.92	1.54	-45.80
COC(=O)CCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004844436	0	31	-1.0	-48.51	289.27	1.95	-46.56
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004844437	0	39	-1.0	-46.59	315.65	2.76	-43.83
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004844438	0	36	-1.0	-47.81	312.33	2.52	-45.29
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004844439	0	30	-1.0	-52.35	278.70	1.46	-50.89
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844440	0	36	-1.0	-46.44	309.06	2.01	-44.43
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004844441	0	37	-1.0	-48.14	319.38	3.03	-45.11
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCC(=O)OC)=N1	REAL250004844442	0	33	-1.0	-58.13	306.59	0.82	-57.31
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004844443	0	27	-1.0	-46.38	260.97	0.74	-45.64
COC(=O)CCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004844444	0	37	-1.0	-49.02	322.70	3.17	-45.85
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004844445	0	31	-1.0	-46.78	284.40	-0.08	-46.86
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004844446	0	32	-1.0	-46.27	290.57	0.85	-45.42
COCC1(CC(=O)[N-]S(=O)(=O)CCC(=O)OC)CC1	REAL250004844447	0	37	-1.0	-47.32	327.50	0.97	-46.35
COC(=O)CCS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004844448	0	33	-1.0	-56.23	305.83	0.64	-55.59
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004844449	0	33	-1.0	-50.92	294.38	2.09	-48.83
COC(=O)CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004844450	0	31	-1.0	-48.58	296.83	0.67	-47.91
COC(=O)CCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004844451	0	33	-1.0	-47.28	307.64	1.96	-45.32
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004844452	0	30	-1.0	-51.18	278.20	1.76	-49.42
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004844453	0	39	-1.0	-47.78	326.80	3.05	-44.73
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004844454	0	37	-1.0	-49.33	323.98	3.42	-45.91
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004844455	0	32	-1.0	-49.77	290.57	-0.11	-49.88
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(=O)OC	REAL250004844456	0	38	-1.0	-48.20	319.95	2.35	-45.85
COC(=O)CCS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004844457	0	39	-1.0	-48.91	327.38	2.80	-46.11
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004844458	0	34	-1.0	-47.47	296.28	2.44	-45.03
COC(=O)CCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004844459	0	37	-1.0	-48.10	313.04	3.01	-45.09
COC(=O)CCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004844460	0	33	-1.0	-47.64	308.95	2.37	-45.27
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847461	0	30	-1.0	-47.80	292.94	3.42	-44.38
O=C([N-]S(=O)(=O)CC1=CC=CC(Cl)=C1)C1CC1F	REAL250004847462	0	28	-1.0	-54.15	281.69	3.45	-50.70
O=C(C=CC1CC1)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847463	0	32	-1.0	-51.28	310.54	4.79	-46.49
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847464	0	31	-1.0	-50.69	296.87	4.06	-46.63
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847465	0	31	-1.0	-51.63	297.91	2.58	-49.05
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004847466	0	30	-1.0	-51.81	298.35	4.51	-47.30
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004847467	0	35	-1.0	-52.54	313.83	2.60	-49.94
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC(C)C)=C1	REAL250004847468	0	40	-1.0	-52.92	341.53	3.15	-49.77
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004847469	0	38	-1.0	-52.87	329.49	3.08	-49.79
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)C=C(C)C)=C1	REAL250004847470	0	38	-1.0	-55.45	332.80	3.07	-52.38
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004847471	0	38	-1.0	-53.22	335.20	3.27	-49.95
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(COC)=C1	REAL250004847472	0	40	-1.0	-54.03	341.98	3.11	-50.92
COCC1=CC=CC(CS(=O)(=O)[N-]C(C)=O)=C1	REAL250004847473	0	31	-1.0	-52.57	283.00	1.03	-51.54
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004847474	0	40	-1.0	-54.28	343.74	3.02	-51.26
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004847475	0	37	-1.0	-53.35	323.86	2.48	-50.87
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(COC)=C1	REAL250004847476	0	40	-1.0	-53.25	346.31	3.36	-49.89
CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(COC)=C1	REAL250004847477	0	37	-1.0	-53.06	324.81	2.58	-50.48
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004847478	0	38	-1.0	-51.52	334.24	3.35	-48.17
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(COC)=C1	REAL250004847479	0	38	-1.0	-52.88	337.62	3.14	-49.74
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(COC)=C1	REAL250004847480	0	38	-1.0	-55.68	337.98	3.19	-52.49
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(COC)=C1	REAL250004847481	0	38	-1.0	-56.90	333.74	3.19	-53.71
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004847482	0	38	-1.0	-53.16	333.52	3.28	-49.88
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004847483	0	38	-1.0	-53.20	335.20	3.27	-49.93
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004847484	0	38	-1.0	-53.21	335.21	3.27	-49.94
CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(COC)=C1	REAL250004847485	0	34	-1.0	-52.72	303.31	1.81	-50.91
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004847486	0	38	-1.0	-53.20	335.20	3.27	-49.93
CC(=O)[N-]S(=O)(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL250004847487	0	29	-1.0	-50.30	269.89	-0.72	-51.02
O=C([N-]S(=O)(=O)C1=C(Cl)C=CC(F)=C1F)C1CC1	REAL250004847488	0	25	-1.0	-52.01	257.76	2.51	-49.50
CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC(F)=C1F	REAL250004847489	0	21	-1.0	-49.88	226.95	0.90	-48.98
CC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC(F)=C1F	REAL250004847490	0	27	-1.0	-50.62	267.79	2.38	-48.24
CCCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC(F)=C1F	REAL250004847491	0	27	-1.0	-50.47	268.77	2.49	-47.98
CCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC(F)=C1F	REAL250004847492	0	24	-1.0	-50.14	247.27	1.73	-48.41
CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC(C)=C1Cl	REAL250004847493	0	24	-1.0	-50.43	246.96	1.92	-48.51
CCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC(C)=C1Cl	REAL250004847494	0	27	-1.0	-50.53	267.27	2.74	-47.79
CC1=CC(CS(=O)(=O)[N-]C(=O)C2=CC=CO2)=CC(C)=C1	REAL250004847495	0	34	-1.0	-55.59	311.11	3.72	-51.87
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004847496	0	34	-1.0	-52.55	301.58	4.20	-48.35
CC1=CC(CS(=O)(=O)[N-]C(=O)CC(C)C)=CC(C)=C1	REAL250004847497	0	39	-1.0	-50.69	329.29	4.75	-45.94
CCCCCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847498	0	42	-1.0	-50.96	355.55	5.74	-45.22
CC1=CC(CS(=O)(=O)[N-]C(=O)C2=COC=C2)=CC(C)=C1	REAL250004847499	0	34	-1.0	-56.19	311.43	3.72	-52.47
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004847500	0	37	-1.0	-52.57	317.79	4.70	-47.87
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004847501	0	40	-1.0	-52.50	334.84	5.30	-47.20
CC1=CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C)=CC(C)=C1	REAL250004847502	0	42	-1.0	-49.52	344.25	5.21	-44.31
CCOCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847503	0	37	-1.0	-53.77	325.64	3.64	-50.13
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847504	0	37	-1.0	-53.35	320.55	4.67	-48.68
CC1=CC(CS(=O)(=O)[N-]C(=O)CCC(C)C)=CC(C)=C1	REAL250004847505	0	42	-1.0	-51.27	351.62	5.48	-45.79
COCCCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847506	0	40	-1.0	-52.72	346.23	3.25	-49.47
CCOC(C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847507	0	40	-1.0	-54.50	345.86	4.34	-50.16
CC1=CC(CS(=O)(=O)[N-]C(=O)C2CC2C)=CC(C)=C1	REAL250004847508	0	37	-1.0	-53.27	322.95	4.87	-48.40
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847509	0	42	-1.0	-51.30	345.86	5.95	-45.35
CSCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847510	0	34	-1.0	-52.02	314.12	3.85	-48.17
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847511	0	39	-1.0	-51.77	329.73	4.72	-47.05
CC1=CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C)=CC(C)=C1	REAL250004847512	0	39	-1.0	-52.06	331.49	4.62	-47.44
CC1=CC(CS(=O)(=O)[N-]C(=O)C(C)C)=CC(C)=C1	REAL250004847513	0	36	-1.0	-51.14	311.61	4.08	-47.06
CCCCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847514	0	39	-1.0	-51.16	334.06	4.96	-46.20
CCCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847515	0	36	-1.0	-50.89	312.56	4.18	-46.71
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004847516	0	37	-1.0	-51.54	322.00	4.95	-46.59
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847517	0	37	-1.0	-54.02	324.00	3.38	-50.64
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847518	0	37	-1.0	-54.02	324.00	3.38	-50.64
CC1=CC(CS(=O)(=O)[N-]C(=O)COC(C)C)=CC(C)=C1	REAL250004847519	0	40	-1.0	-54.12	345.91	4.37	-49.75
CCCOCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847520	0	40	-1.0	-53.67	347.13	4.44	-49.23
CCC(OC)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847521	0	40	-1.0	-52.79	345.34	4.20	-48.59
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847522	0	42	-1.0	-52.96	345.71	5.11	-47.85
COC(C)CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847523	0	40	-1.0	-53.01	343.87	3.97	-49.04
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847524	0	40	-1.0	-54.64	342.07	5.61	-49.03
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004847525	0	33	-1.0	-56.47	305.94	0.23	-56.24
COCC(C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847526	0	40	-1.0	-49.39	344.44	3.17	-46.22
C=CCOCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847527	0	38	-1.0	-54.01	338.54	4.21	-49.80
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847528	0	37	-1.0	-50.74	325.37	4.74	-46.00
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004847529	0	40	-1.0	-51.19	344.17	5.75	-45.44
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C(C)C(C)C)=C1	REAL250004847530	0	42	-1.0	-51.25	345.63	5.24	-46.01
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847531	0	40	-1.0	-55.39	337.51	3.83	-51.56
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847532	0	42	-1.0	-52.08	351.23	5.47	-46.61
CC1=CC(CS(=O)(=O)[N-]C(=O)C2CC=CC2)=CC(C)=C1	REAL250004847533	0	38	-1.0	-51.62	326.56	5.20	-46.42
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004847534	0	40	-1.0	-51.93	338.97	5.48	-46.45
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847535	0	37	-1.0	-53.51	325.73	4.79	-48.72
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC(C)=CC(C)=C2)CC1	REAL250004847536	0	40	-1.0	-54.45	343.82	5.39	-49.06
CC1=CC(CS(=O)(=O)[N-]C(=O)C2=COCC2)=CC(C)=C1	REAL250004847537	0	36	-1.0	-53.62	318.81	3.29	-50.33
CC1=CC(CS(=O)(=O)[N-]C(=O)C(C)C2CC2)=CC(C)=C1	REAL250004847538	0	40	-1.0	-52.47	340.91	5.51	-46.96
CCOCCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847539	0	40	-1.0	-49.14	346.59	3.45	-45.69
CC1=CC(CS(=O)(=O)[N-]C(=O)C2(C)CCC2)=CC(C)=C1	REAL250004847540	0	40	-1.0	-53.63	336.42	5.22	-48.41
C=CCCCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847541	0	40	-1.0	-51.06	346.87	5.52	-45.54
CC1=CC(CS(=O)(=O)[N-]C(=O)C2=CCCC2)=CC(C)=C1	REAL250004847542	0	38	-1.0	-55.30	329.10	5.33	-49.97
CC1=CC(CS(=O)(=O)[N-]C(=O)C=C2CCC2)=CC(C)=C1	REAL250004847543	0	38	-1.0	-55.07	330.23	5.41	-49.66
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847544	0	37	-1.0	-54.66	321.49	4.79	-49.87
CC1=CC(CS(=O)(=O)[N-]C(=O)C2CC(C)C2)=CC(C)=C1	REAL250004847545	0	40	-1.0	-52.92	338.79	5.35	-47.57
CC1=CC(CS(=O)(=O)[N-]C(=O)C2(C)CC2)=CC(C)=C1	REAL250004847546	0	37	-1.0	-53.22	321.28	4.88	-48.34
CSC=CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847547	0	35	-1.0	-52.52	326.71	4.32	-48.20
CC1=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=CC(C)=C1	REAL250004847548	0	40	-1.0	-52.63	338.19	5.35	-47.28
CC1=CC(CS(=O)(=O)[N-]C(=O)C2CC2(C)C)=CC(C)=C1	REAL250004847549	0	40	-1.0	-52.63	338.18	5.35	-47.28
CC1=CC(CS(=O)(=O)[N-]C(=O)C2(C)COC2)=CC(C)=C1	REAL250004847550	0	38	-1.0	-54.30	328.04	2.53	-51.77
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847551	0	37	-1.0	-48.98	329.72	1.10	-47.88
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847552	0	38	-1.0	-52.62	339.84	5.48	-47.14
CC1=CC(CS(=O)(=O)[N-]C(=O)CC2(C)CC2)=CC(C)=C1	REAL250004847553	0	40	-1.0	-51.19	341.99	5.43	-45.76
CCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847554	0	42	-1.0	-50.94	347.51	5.41	-45.53
CC1=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=CC(C)=C1	REAL250004847555	0	37	-1.0	-53.22	322.96	4.87	-48.35
CC1=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=CC(C)=C1	REAL250004847556	0	37	-1.0	-53.24	322.96	4.87	-48.37
CC1=CC(CS(=O)(=O)[N-]C(=O)C2(F)CCC2)=CC(C)=C1	REAL250004847557	0	37	-1.0	-50.88	324.21	4.74	-46.14
CCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847558	0	33	-1.0	-50.50	291.06	3.42	-47.08
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847559	0	40	-1.0	-52.64	341.09	5.58	-47.06
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847560	0	40	-1.0	-53.46	344.36	5.64	-47.82
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847561	0	40	-1.0	-52.96	342.22	5.44	-47.52
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847562	0	40	-1.0	-51.81	340.25	5.02	-46.79
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847563	0	40	-1.0	-53.48	344.36	5.64	-47.84
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)CCCC#N)=C1	REAL250004847564	0	37	-1.0	-54.59	333.39	4.70	-49.89
CC1=CC(CS(=O)(=O)[N-]C(=O)CC2CC2C)=CC(C)=C1	REAL250004847565	0	40	-1.0	-51.87	343.38	5.63	-46.24
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004847566	0	38	-1.0	-53.76	334.03	5.67	-48.09
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C2(C)CC2F)=C1	REAL250004847567	0	37	-1.0	-48.69	327.49	4.96	-43.73
CC1=CC(CS(=O)(=O)[N-]C(=O)C2(F)CC2)=CC(C)=C1	REAL250004847568	0	34	-1.0	-50.61	308.24	4.26	-46.35
COC1(C(=O)[N-]S(=O)(=O)CC2=CC(C)=CC(C)=C2)CC1	REAL250004847569	0	38	-1.0	-51.28	331.67	3.44	-47.84
CC1=CC(CS(=O)(=O)[N-]C(=O)C2(CF)CC2)=CC(C)=C1	REAL250004847570	0	37	-1.0	-56.00	325.46	5.28	-50.72
CCCC=CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847571	0	40	-1.0	-53.32	347.23	5.57	-47.75
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C(C)CF)=C1	REAL250004847572	0	36	-1.0	-46.33	317.41	4.19	-42.14
COCC=CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847573	0	38	-1.0	-54.45	338.00	3.07	-51.38
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004847574	0	38	-1.0	-54.66	336.00	4.42	-50.24
CC1=CC(CS(=O)(=O)[N-]C(=O)C2CCC2F)=CC(C)=C1	REAL250004847575	0	37	-1.0	-56.60	321.73	4.77	-51.83
CC1=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=CC(C)=C1	REAL250004847576	0	37	-1.0	-55.42	329.61	5.01	-50.41
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1	REAL250004847577	0	35	-1.0	-47.36	322.57	4.63	-42.73
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1	REAL250004847578	0	35	-1.0	-59.63	318.51	4.46	-55.17
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847579	0	40	-1.0	-50.79	346.72	5.40	-45.39
CC(C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1)=C1CC1	REAL250004847580	0	38	-1.0	-55.23	335.95	5.75	-49.48
CC1=CC(CS(=O)(=O)[N-]C(=O)C2CC(F)C2)=CC(C)=C1	REAL250004847581	0	37	-1.0	-49.52	324.40	4.80	-44.72
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847582	0	36	-1.0	-49.99	319.03	4.23	-45.76
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)CCC(N)=O)=C1	REAL250004847583	0	37	-1.0	-51.86	328.74	0.25	-51.61
CC1=CC(CS(=O)(=O)[N-]C(=O)C2CC2F)=CC(C)=C1	REAL250004847584	0	34	-1.0	-47.87	308.37	4.30	-43.57
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004847585	0	38	-1.0	-53.88	336.62	5.61	-48.27
CC1=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=CC(C)=C1	REAL250004847586	0	37	-1.0	-53.22	322.96	4.87	-48.35
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847587	0	37	-1.0	-54.05	324.00	3.38	-50.67
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=C1	REAL250004847588	0	40	-1.0	-54.20	342.47	5.52	-48.68
C#CCOCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847589	0	36	-1.0	-55.80	331.42	4.17	-51.63
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004847590	0	36	-1.0	-54.21	324.44	5.32	-48.89
CC1=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=CC(C)=C1	REAL250004847591	0	35	-1.0	-50.06	316.02	0.13	-49.93
O=C([N-]S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1)C1CC1	REAL250004847592	0	30	-1.0	-50.66	283.68	1.81	-48.85
CC(=O)[N-]S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004847593	0	26	-1.0	-48.63	252.87	0.21	-48.42
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004847594	0	32	-1.0	-49.33	293.73	1.69	-47.64
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004847595	0	32	-1.0	-49.08	294.67	1.79	-47.29
CCC(=O)[N-]S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004847596	0	29	-1.0	-48.71	273.17	1.03	-47.68
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CCOCC1	REAL250004847597	0	31	-1.0	-48.24	280.38	-0.82	-49.06
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O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CC=C(F)C=C1	REAL250004847599	0	27	-1.0	-46.43	271.19	1.51	-44.92
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CC=CN=C1	REAL250004847600	0	26	-1.0	-49.42	260.53	-0.40	-49.82
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CC=CO1	REAL250004847601	0	24	-1.0	-51.66	247.21	-0.67	-52.33
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847602	0	28	-1.0	-51.36	279.74	0.72	-50.64
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CC=CC=C1F	REAL250004847603	0	27	-1.0	-56.16	269.34	1.52	-54.64
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CC=CC=C1	REAL250004847604	0	27	-1.0	-52.30	264.79	1.44	-50.86
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847605	0	29	-1.0	-47.16	265.38	0.41	-46.75
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CCCCC1	REAL250004847606	0	33	-1.0	-48.76	289.32	1.59	-47.17
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847607	0	32	-1.0	-47.24	291.65	1.38	-45.86
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CSC=C1	REAL250004847608	0	24	-1.0	-50.98	255.96	0.29	-50.69
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C=CO1	REAL250004847609	0	27	-1.0	-51.12	265.53	0.13	-50.99
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847610	0	31	-1.0	-49.36	282.51	1.59	-47.77
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=COC=C1	REAL250004847611	0	24	-1.0	-51.69	248.30	-0.74	-52.43
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CCC1	REAL250004847612	0	27	-1.0	-49.19	253.30	0.32	-48.87
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CCCC1	REAL250004847613	0	30	-1.0	-48.55	271.52	0.93	-47.62
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847614	0	30	-1.0	-51.27	280.83	2.12	-49.15
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CC=CC(F)=C1	REAL250004847615	0	27	-1.0	-49.85	271.98	1.45	-48.40
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CC=CS1	REAL250004847616	0	24	-1.0	-50.31	256.75	0.30	-50.01
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847617	0	32	-1.0	-45.93	280.35	0.93	-45.00
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C=NN1C	REAL250004847618	0	30	-1.0	-51.54	284.71	-0.39	-51.93
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=N1	REAL250004847619	0	29	-1.0	-56.03	282.22	0.15	-55.88
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=C1	REAL250004847620	0	30	-1.0	-52.91	286.97	2.04	-50.87
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847621	0	27	-1.0	-49.74	261.73	-0.61	-50.35
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847622	0	27	-1.0	-49.74	256.64	0.35	-49.39
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847623	0	32	-1.0	-47.38	287.72	1.10	-46.28
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C=N1	REAL250004847624	0	27	-1.0	-50.93	269.20	-0.89	-51.82
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC=CCC1	REAL250004847625	0	31	-1.0	-48.14	281.16	1.49	-46.65
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=C(C)O1	REAL250004847626	0	30	-1.0	-51.27	287.44	0.97	-50.30
N#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847627	0	25	-1.0	-50.27	271.03	0.11	-50.16
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847628	0	28	-1.0	-52.36	268.84	1.30	-51.06
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847629	0	28	-1.0	-43.82	276.66	-3.86	-47.68
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847630	0	27	-1.0	-49.40	268.77	0.06	-49.34
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847631	0	30	-1.0	-45.39	293.35	1.16	-44.23
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)O1	REAL250004847632	0	30	-1.0	-52.33	290.60	0.94	-51.39
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=C1	REAL250004847633	0	30	-1.0	-45.98	289.29	-0.95	-46.93
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1COCCO1	REAL250004847634	0	29	-1.0	-49.10	272.27	-1.57	-50.67
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847635	0	29	-1.0	-45.71	281.27	0.72	-44.99
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847636	0	30	-1.0	-48.84	282.33	-1.12	-49.96
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847637	0	30	-1.0	-50.36	281.95	0.09	-50.27
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847638	0	33	-1.0	-48.80	304.18	-0.15	-48.95
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847639	0	33	-1.0	-45.85	302.95	-0.18	-46.03
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847640	0	28	-1.0	-56.75	270.92	-0.16	-56.91
O=C(COCC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847641	0	31	-1.0	-50.18	293.40	0.98	-49.20
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C=C1	REAL250004847642	0	30	-1.0	-52.28	286.19	2.11	-50.17
O=C(CC1CCCC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847643	0	33	-1.0	-48.11	290.35	1.69	-46.42
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847644	0	27	-1.0	-49.52	259.05	0.50	-49.02
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847645	0	32	-1.0	-47.24	281.96	1.57	-45.67
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847646	0	35	-1.0	-47.07	313.15	2.15	-44.92
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847647	0	30	-1.0	-54.45	287.97	-2.64	-57.09
O=C(CC1CCCO1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847648	0	31	-1.0	-53.22	284.02	0.06	-53.16
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847649	0	31	-1.0	-47.24	293.24	-0.27	-47.51
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847650	0	28	-1.0	-43.64	271.16	0.10	-43.54
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847651	0	30	-1.0	-46.57	286.39	-2.45	-49.02
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)O1	REAL250004847652	0	27	-1.0	-52.51	269.11	0.16	-52.35
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847653	0	28	-1.0	-48.28	284.49	0.93	-47.35
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)OC=C1	REAL250004847654	0	27	-1.0	-52.36	265.09	0.02	-52.34
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)N1C	REAL250004847655	0	31	-1.0	-52.81	288.15	1.76	-51.05
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847656	0	30	-1.0	-47.62	290.09	0.89	-46.73
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847657	0	29	-1.0	-46.81	285.89	0.18	-46.63
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847658	0	30	-1.0	-47.49	290.33	-0.04	-47.53
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847659	0	30	-1.0	-56.75	284.14	-0.94	-57.69
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847660	0	30	-1.0	-48.75	289.96	0.99	-47.76
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847661	0	24	-1.0	-48.11	250.22	-0.53	-48.64
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847662	0	29	-1.0	-48.12	265.82	0.35	-47.77
CSCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847663	0	27	-1.0	-45.20	271.89	0.28	-44.92
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847664	0	29	-1.0	-48.25	267.59	0.24	-48.01
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847665	0	29	-1.0	-47.25	270.15	0.59	-46.66
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847666	0	27	-1.0	-47.90	258.08	0.59	-47.31
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847667	0	30	-1.0	-48.26	293.18	1.16	-47.10
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC1	REAL250004847668	0	31	-1.0	-49.49	284.75	1.80	-47.69
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847669	0	31	-1.0	-51.26	283.36	1.58	-49.68
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847670	0	27	-1.0	-50.13	260.10	-0.87	-51.00
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=C1	REAL250004847671	0	30	-1.0	-47.31	285.65	0.17	-47.14
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847672	0	33	-1.0	-50.40	303.04	0.92	-49.48
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847673	0	33	-1.0	-49.08	299.82	1.89	-47.19
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847674	0	26	-1.0	-62.43	268.68	-3.92	-66.35
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847675	0	27	-1.0	-50.13	260.10	-0.87	-51.00
CC(CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC1	REAL250004847676	0	33	-1.0	-47.15	295.04	1.86	-45.29
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847677	0	30	-1.0	-49.99	282.00	0.13	-49.86
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847678	0	31	-1.0	-49.38	296.04	0.75	-48.63
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CNC(=O)C1	REAL250004847679	0	28	-1.0	-45.15	268.46	-3.42	-48.57
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847680	0	30	-1.0	-49.65	283.23	0.19	-49.46
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847681	0	33	-1.0	-46.86	303.82	-0.33	-47.19
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847682	0	30	-1.0	-48.87	281.24	-0.02	-48.89
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847683	0	27	-1.0	-46.58	263.72	-0.41	-46.99
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C=N1	REAL250004847684	0	30	-1.0	-50.66	289.98	-0.18	-50.84
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847685	0	32	-1.0	-48.99	281.80	0.73	-48.26
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847686	0	30	-1.0	-49.02	279.96	-0.31	-49.33
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847687	0	35	-1.0	-47.00	305.11	1.83	-45.17
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CCCOC1	REAL250004847688	0	31	-1.0	-46.57	280.34	-0.80	-47.37
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CSC=N1	REAL250004847689	0	23	-1.0	-54.23	250.50	-1.76	-55.99
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847690	0	30	-1.0	-50.46	278.17	1.23	-49.23
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)N=CO1	REAL250004847691	0	26	-1.0	-53.25	261.60	-3.30	-56.55
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CCCC1	REAL250004847692	0	33	-1.0	-49.69	290.31	1.37	-48.32
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=COC=N1	REAL250004847693	0	23	-1.0	-52.89	242.03	-4.15	-57.04
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847694	0	34	-1.0	-48.73	303.82	2.20	-46.53
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847695	0	30	-1.0	-45.66	280.53	-1.19	-46.85
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847696	0	28	-1.0	-49.80	274.63	-0.04	-49.84
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847697	0	30	-1.0	-51.64	288.10	-0.34	-51.98
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C=N1	REAL250004847698	0	30	-1.0	-51.02	290.71	-0.02	-51.04
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847699	0	33	-1.0	-49.50	304.73	0.97	-48.53
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847700	0	30	-1.0	-45.69	290.30	0.85	-44.84
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847701	0	27	-1.0	-46.94	261.46	0.37	-46.57
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847702	0	30	-1.0	-47.26	280.27	1.37	-45.89
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847703	0	32	-1.0	-47.42	281.72	0.90	-46.52
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)C(C)(C)C	REAL250004847704	0	35	-1.0	-46.65	293.62	1.28	-45.37
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847705	0	30	-1.0	-51.13	273.60	-0.43	-51.56
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847706	0	32	-1.0	-48.13	287.32	1.11	-47.02
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)N=NN1C	REAL250004847707	0	29	-1.0	-54.19	280.70	-1.85	-56.04
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847708	0	35	-1.0	-47.61	303.88	1.50	-46.11
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC=CC1	REAL250004847709	0	28	-1.0	-47.95	262.67	0.84	-47.11
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)N=CO1	REAL250004847710	0	29	-1.0	-53.73	281.51	-2.54	-56.27
O=C(CC1CCOC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847711	0	31	-1.0	-47.47	281.52	-0.90	-48.37
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CC=CO1	REAL250004847712	0	30	-1.0	-50.70	288.00	1.21	-49.49
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847713	0	30	-1.0	-48.07	275.06	1.12	-46.95
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847714	0	35	-1.0	-46.07	294.57	1.41	-44.66
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847715	0	27	-1.0	-49.53	261.83	0.42	-49.11
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847716	0	29	-1.0	-48.83	275.99	0.34	-48.49
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC1	REAL250004847717	0	30	-1.0	-50.37	279.99	1.02	-49.35
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)O1	REAL250004847718	0	30	-1.0	-53.04	287.00	0.84	-52.20
O=C(CCC1CCC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847719	0	33	-1.0	-47.53	296.88	1.90	-45.63
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=COCC1	REAL250004847720	0	26	-1.0	-49.89	254.91	-1.09	-50.98
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC1	REAL250004847721	0	30	-1.0	-48.43	276.99	1.15	-47.28
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847722	0	30	-1.0	-48.51	289.30	0.79	-47.72
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847723	0	29	-1.0	-54.88	276.67	0.22	-54.66
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CCC1	REAL250004847724	0	33	-1.0	-50.53	291.67	1.29	-49.24
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847725	0	30	-1.0	-45.50	282.68	-0.92	-46.42
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CCC1	REAL250004847726	0	30	-1.0	-49.59	272.52	0.85	-48.74
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847727	0	30	-1.0	-47.21	282.96	1.15	-46.06
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC12CCCC2	REAL250004847728	0	34	-1.0	-50.74	302.71	2.21	-48.53
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC(F)(F)C1	REAL250004847729	0	27	-1.0	-43.43	267.12	0.50	-42.93
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC1	REAL250004847730	0	33	-1.0	-50.94	302.32	1.72	-49.22
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CCCC1	REAL250004847731	0	28	-1.0	-51.50	265.96	0.87	-50.63
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=C1	REAL250004847732	0	28	-1.0	-56.85	273.96	0.95	-55.90
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847733	0	28	-1.0	-51.15	266.32	1.05	-50.10
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CCCO1	REAL250004847734	0	31	-1.0	-51.08	281.86	-0.79	-51.87
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)COC1	REAL250004847735	0	31	-1.0	-49.91	283.13	-1.11	-51.02
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847736	0	33	-1.0	-48.21	298.32	-0.48	-48.69
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847737	0	29	-1.0	-48.42	282.00	0.25	-48.17
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847738	0	29	-1.0	-48.71	276.06	0.31	-48.40
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847739	0	33	-1.0	-49.04	291.34	1.68	-47.36
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847740	0	27	-1.0	-50.76	257.59	0.42	-50.34
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC12CCC2	REAL250004847741	0	31	-1.0	-50.06	284.97	1.77	-48.29
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847742	0	35	-1.0	-47.65	301.64	1.68	-45.97
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CN=CC(F)=C1	REAL250004847743	0	26	-1.0	-44.66	266.18	-0.29	-44.95
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)CC	REAL250004847744	0	33	-1.0	-48.99	296.92	1.85	-47.14
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=C1	REAL250004847745	0	29	-1.0	-49.48	281.21	0.30	-49.18
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C1	REAL250004847746	0	34	-1.0	-50.70	303.42	2.29	-48.41
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC1	REAL250004847747	0	33	-1.0	-50.35	291.39	1.51	-48.84
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CCSC1	REAL250004847748	0	28	-1.0	-44.02	270.00	0.66	-43.36
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847749	0	29	-1.0	-51.28	283.33	0.18	-51.10
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847749	1	29	-1.0	-52.99	283.95	-0.20	-53.19
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C1	REAL250004847750	0	30	-1.0	-48.66	273.62	0.93	-47.73
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC1	REAL250004847751	0	27	-1.0	-49.50	257.37	0.50	-49.00
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=C1	REAL250004847752	0	30	-1.0	-53.37	288.74	0.77	-52.60
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847753	0	34	-1.0	-46.92	311.35	2.54	-44.38
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847754	0	25	-1.0	-48.57	262.81	-0.05	-48.62
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C(C1CC1)C1CC1	REAL250004847755	0	34	-1.0	-47.45	305.31	3.08	-44.37
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847756	0	30	-1.0	-48.88	274.28	1.04	-47.84
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)N=C1	REAL250004847757	0	29	-1.0	-55.11	282.06	0.19	-54.92
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)O1	REAL250004847758	0	30	-1.0	-50.84	289.83	0.98	-49.86
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847759	0	33	-1.0	-46.14	299.18	-0.55	-46.69
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847760	0	27	-1.0	-49.74	267.91	0.17	-49.57
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847761	0	30	-1.0	-49.34	287.70	0.87	-48.47
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847762	0	30	-1.0	-49.44	287.03	0.98	-48.46
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CCCCO1	REAL250004847763	0	31	-1.0	-51.42	281.40	0.43	-50.99
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CCC1	REAL250004847764	0	31	-1.0	-51.22	282.17	1.63	-49.59
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847765	0	33	-1.0	-50.35	302.77	0.93	-49.42
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847766	0	30	-1.0	-48.83	274.27	1.05	-47.78
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C12CCC(CC1)C2	REAL250004847767	0	34	-1.0	-51.04	295.68	1.85	-49.19
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)COC1	REAL250004847768	0	28	-1.0	-45.15	265.18	-1.90	-47.05
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847769	0	33	-1.0	-49.54	291.22	1.47	-48.07
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847770	0	33	-1.0	-50.54	296.03	0.52	-50.02
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847771	0	31	-1.0	-47.33	297.43	1.90	-45.43
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC1	REAL250004847772	0	31	-1.0	-52.40	288.22	0.26	-52.14
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)OC=N1	REAL250004847773	0	26	-1.0	-49.21	259.87	-3.35	-52.56
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)O1	REAL250004847774	0	29	-1.0	-49.88	281.88	-2.62	-52.50
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)=C1CCCC1	REAL250004847775	0	34	-1.0	-51.46	299.99	2.44	-49.02
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847776	0	29	-1.0	-46.45	288.47	-0.38	-46.83
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C1	REAL250004847777	0	33	-1.0	-48.90	290.82	1.54	-47.36
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CC=[N+]([O-])C=C1	REAL250004847778	0	27	-1.0	-47.30	272.20	0.04	-47.26
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CN=CN=C1	REAL250004847779	0	25	-1.0	-44.27	254.69	-0.54	-44.81
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847780	0	35	-1.0	-49.88	297.74	1.21	-48.67
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CCOCC1	REAL250004847781	0	29	-1.0	-50.02	271.86	-0.76	-50.78
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847782	0	31	-1.0	-49.69	297.76	2.06	-47.63
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CCOC1	REAL250004847783	0	31	-1.0	-50.09	280.28	-1.10	-51.19
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1C=CCCC1	REAL250004847784	0	31	-1.0	-48.91	280.79	1.48	-47.43
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CCC1	REAL250004847785	0	31	-1.0	-48.86	283.09	-0.84	-49.70
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847786	0	27	-1.0	-45.66	265.83	-3.28	-48.94
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847787	0	34	-1.0	-48.79	318.93	2.67	-46.12
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847788	0	33	-1.0	-48.75	301.87	-0.35	-49.10
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847789	0	35	-1.0	-47.55	299.73	1.53	-46.02
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CCC1	REAL250004847790	0	34	-1.0	-49.56	304.51	1.97	-47.59
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847791	0	28	-1.0	-48.56	275.93	1.12	-47.44
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC1	REAL250004847792	0	30	-1.0	-47.52	278.15	1.07	-46.45
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847793	0	32	-1.0	-47.09	283.61	1.08	-46.01
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847794	0	27	-1.0	-49.48	259.04	0.51	-48.97
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847795	0	29	-1.0	-51.84	282.22	0.43	-51.41
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=CO1	REAL250004847796	0	27	-1.0	-51.87	269.43	0.15	-51.72
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847797	0	27	-1.0	-55.42	266.22	-1.51	-56.93
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CO1	REAL250004847798	0	31	-1.0	-45.83	282.06	-0.87	-46.70
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847799	0	29	-1.0	-48.00	274.42	0.35	-47.65
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847800	0	30	-1.0	-46.70	285.52	0.43	-46.27
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CCCCCC1	REAL250004847801	0	34	-1.0	-51.69	296.54	2.17	-49.52
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847802	0	27	-1.0	-49.03	267.90	-0.00	-49.03
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847803	0	29	-1.0	-46.86	284.14	-1.27	-48.13
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)C(C)C	REAL250004847804	0	33	-1.0	-48.56	296.56	1.13	-47.43
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1(F)CCCC1	REAL250004847805	0	30	-1.0	-47.58	276.26	0.95	-46.63
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=CO1	REAL250004847806	0	29	-1.0	-52.79	285.51	-2.65	-55.44
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847807	0	27	-1.0	-49.52	259.05	0.50	-49.02
O=C(CC1C=CCCC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847808	0	34	-1.0	-49.53	299.28	2.22	-47.31
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847809	0	31	-1.0	-56.30	293.35	0.50	-55.80
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CC=NC=N1	REAL250004847810	0	25	-1.0	-49.41	255.63	-0.65	-50.06
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CCC(F)C1	REAL250004847811	0	30	-1.0	-48.10	276.69	1.01	-47.09
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1(F)CCC1	REAL250004847812	0	27	-1.0	-47.90	261.12	0.30	-47.60
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@H]1C[C@@H]1C(F)F	REAL250004847813	0	27	-1.0	-48.68	270.28	0.73	-47.95
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847814	0	35	-1.0	-48.05	308.82	1.88	-46.17
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847815	0	26	-1.0	-42.70	258.73	-1.81	-44.51
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847816	0	33	-1.0	-50.55	289.71	0.33	-50.22
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=NC=CS1	REAL250004847817	0	23	-1.0	-50.60	251.22	-1.62	-52.22
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847818	0	30	-1.0	-39.99	279.63	0.54	-39.45
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847819	0	33	-1.0	-47.73	290.61	-0.67	-48.40
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C=CO1	REAL250004847820	0	30	-1.0	-51.37	287.00	0.92	-50.45
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C=CN1C	REAL250004847821	0	31	-1.0	-57.62	289.93	1.35	-56.27
O=C(CCC(F)F)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847822	0	26	-1.0	-46.74	261.32	0.09	-46.65
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847823	0	30	-1.0	-50.81	278.57	1.11	-49.70
O=C(CC1OCCO1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847824	0	29	-1.0	-50.14	274.27	-1.44	-51.58
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC1	REAL250004847825	0	31	-1.0	-50.22	292.26	0.67	-49.55
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=CC=N1	REAL250004847826	0	29	-1.0	-48.18	281.56	0.27	-47.91
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)C(F)F	REAL250004847827	0	29	-1.0	-44.45	277.21	0.44	-44.01
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847828	0	31	-1.0	-47.61	281.88	-0.84	-48.45
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC1	REAL250004847829	0	28	-1.0	-48.59	281.60	1.01	-47.58
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847830	0	35	-1.0	-47.40	305.95	1.76	-45.64
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C1	REAL250004847831	0	33	-1.0	-49.11	294.17	1.43	-47.68
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=C1C	REAL250004847832	0	30	-1.0	-52.51	286.43	0.69	-51.82
O=C(COC(F)F)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847833	0	24	-1.0	-47.70	251.48	-1.22	-48.92
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=N1	REAL250004847834	0	26	-1.0	-50.36	263.53	-2.52	-52.88
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847835	0	30	-1.0	-53.40	291.37	0.77	-52.63
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC=CCC1	REAL250004847836	0	34	-1.0	-48.51	297.54	1.83	-46.68
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847837	0	34	-1.0	-47.83	300.55	2.43	-45.40
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847838	0	30	-1.0	-49.47	280.45	1.27	-48.20
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC1(F)F	REAL250004847839	0	24	-1.0	-46.66	250.67	-0.01	-46.67
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847840	0	35	-1.0	-47.38	309.22	1.87	-45.51
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=NSC=C1	REAL250004847841	0	23	-1.0	-52.57	249.76	-1.22	-53.79
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847842	0	29	-1.0	-52.08	287.74	0.63	-51.45
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847843	0	30	-1.0	-49.20	278.32	1.11	-48.09
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847844	0	30	-1.0	-48.05	276.34	0.63	-47.42
O=C(CSC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847845	0	28	-1.0	-48.38	282.27	1.19	-47.19
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@H]1C[C@@H]1C1CC1	REAL250004847846	0	31	-1.0	-49.61	291.34	2.08	-47.53
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=N1	REAL250004847847	0	29	-1.0	-50.44	285.35	-1.69	-52.13
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847848	0	33	-1.0	-48.64	296.74	1.33	-47.31
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847849	0	30	-1.0	-48.80	274.98	1.28	-47.52
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)C(C)(F)F	REAL250004847850	0	29	-1.0	-53.09	275.26	0.49	-52.60
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847851	0	29	-1.0	-42.75	281.32	-1.03	-43.78
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847852	0	27	-1.0	-50.77	269.51	0.32	-50.45
N#CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC1	REAL250004847853	0	28	-1.0	-56.06	275.13	0.68	-55.38
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847854	0	33	-1.0	-50.38	298.27	0.57	-49.81
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=N1	REAL250004847855	0	27	-1.0	-58.59	268.63	-0.90	-59.49
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847856	0	33	-1.0	-49.32	301.95	2.05	-47.27
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CN=CS1	REAL250004847857	0	23	-1.0	-48.55	251.71	-1.56	-50.11
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=C(C)O1	REAL250004847858	0	29	-1.0	-53.47	283.59	-2.56	-56.03
O=C(CCCC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847859	0	33	-1.0	-47.45	302.54	2.10	-45.35
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847860	0	30	-1.0	-47.94	279.47	1.25	-46.69
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)N=N1	REAL250004847861	0	26	-1.0	-53.31	264.15	-2.38	-55.69
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847862	0	27	-1.0	-50.45	263.91	0.95	-49.50
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847863	0	31	-1.0	-47.19	291.04	1.33	-45.86
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1(F)CCOC1	REAL250004847864	0	28	-1.0	-46.17	267.34	-1.64	-47.81
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1(CCF)CC1	REAL250004847865	0	30	-1.0	-47.69	287.41	1.10	-46.59
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC1	REAL250004847866	0	33	-1.0	-49.47	291.11	1.50	-47.97
N#CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847867	0	33	-1.0	-52.43	312.50	1.89	-50.54
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC1	REAL250004847868	0	34	-1.0	-50.90	301.37	2.26	-48.64
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)N=N1	REAL250004847869	0	28	-1.0	-53.74	277.30	-0.95	-54.69
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CCC1	REAL250004847870	0	33	-1.0	-48.35	294.00	1.70	-46.65
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847871	0	30	-1.0	-58.91	287.08	-0.22	-59.13
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)N(C)N=C1	REAL250004847872	0	30	-1.0	-46.82	282.10	0.28	-46.54
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004847873	0	26	-1.0	-43.22	266.63	0.19	-43.03
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC2C=CC1C2	REAL250004847874	0	32	-1.0	-49.59	284.63	1.75	-47.84
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CCC2CC2C1	REAL250004847875	0	34	-1.0	-48.53	296.45	2.24	-46.29
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC12CC2	REAL250004847876	0	28	-1.0	-49.94	270.11	1.30	-48.64
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC1(F)F	REAL250004847877	0	27	-1.0	-48.13	269.05	0.62	-47.51
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C(F)=C1CCC1	REAL250004847878	0	28	-1.0	-49.39	272.63	1.13	-48.26
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC1F	REAL250004847879	0	27	-1.0	-53.37	262.83	0.54	-52.83
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847880	0	33	-1.0	-47.62	292.69	1.20	-46.42
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC2(CCC2)C1	REAL250004847881	0	34	-1.0	-48.92	302.73	2.19	-46.73
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=N1	REAL250004847882	0	30	-1.0	-59.01	289.94	-0.04	-59.05
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1(F)CC1	REAL250004847883	0	24	-1.0	-47.71	245.11	-0.18	-47.89
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847884	0	34	-1.0	-50.01	306.84	2.24	-47.77
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC1	REAL250004847885	0	28	-1.0	-48.97	269.85	-1.27	-50.24
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CCC(=O)C1	REAL250004847886	0	29	-1.0	-45.99	274.95	-0.02	-46.01
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=N1	REAL250004847887	0	30	-1.0	-57.42	289.19	-0.20	-57.62
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1(CF)CCC1	REAL250004847888	0	30	-1.0	-44.68	276.73	0.88	-43.80
N#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847889	0	30	-1.0	-48.24	291.00	1.12	-47.12
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1(CF)CC1	REAL250004847890	0	27	-1.0	-52.37	262.33	0.84	-51.53
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@@H]1C[C@H]1C1CCC1	REAL250004847891	0	34	-1.0	-49.94	307.92	2.60	-47.34
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@]12C[C@H]1COC2	REAL250004847892	0	29	-1.0	-51.07	273.94	-0.98	-52.05
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847893	0	35	-1.0	-49.18	303.30	1.50	-47.68
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC2CC2C1	REAL250004847894	0	31	-1.0	-49.12	280.41	1.65	-47.47
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CCCC2CC21	REAL250004847895	0	34	-1.0	-49.03	296.40	2.15	-46.88
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)OC=C1	REAL250004847896	0	30	-1.0	-50.43	288.46	0.81	-49.62
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847897	0	33	-1.0	-49.52	292.74	1.24	-48.28
O=C(COCC(F)F)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847898	0	27	-1.0	-55.17	274.74	-0.30	-55.47
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847899	0	30	-1.0	-49.42	283.33	1.19	-48.23
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=NC=CC=C1F	REAL250004847900	0	26	-1.0	-58.92	265.18	-0.37	-59.29
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847901	0	27	-1.0	-51.93	266.39	0.02	-51.91
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847902	0	31	-1.0	-48.08	290.60	-1.41	-49.49
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C1	REAL250004847903	0	31	-1.0	-51.24	287.32	-0.70	-51.94
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847904	0	26	-1.0	-43.12	253.68	-0.17	-43.29
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@@H]1COC(=O)N1	REAL250004847905	0	26	-1.0	-46.77	259.54	-4.37	-51.14
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847906	0	30	-1.0	-48.17	288.03	1.56	-46.61
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847906	1	31	0.0	-44.50	291.45	2.09	-42.41
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004847907	0	29	-1.0	-48.77	273.32	-0.79	-49.56
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004847908	0	31	-1.0	-48.85	282.35	1.61	-47.24
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC2(CC2)C1	REAL250004847909	0	31	-1.0	-48.53	286.25	1.73	-46.80
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847910	0	30	-1.0	-51.85	289.15	-0.08	-51.93
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847911	0	26	-1.0	-45.66	261.25	-0.60	-46.26
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847912	0	29	-1.0	-46.01	282.75	0.13	-45.88
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@H]1CCC(=O)O1	REAL250004847913	0	27	-1.0	-51.72	266.42	0.35	-51.37
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C12CC1CCCC2	REAL250004847914	0	34	-1.0	-51.31	296.73	2.16	-49.15
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847915	0	33	-1.0	-51.60	295.46	0.50	-51.10
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC(C2CC2)C1	REAL250004847916	0	34	-1.0	-48.87	306.50	2.52	-46.35
CC1C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C1C1CC1	REAL250004847917	0	34	-1.0	-50.22	309.38	2.57	-47.65
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CCCC12CC2	REAL250004847918	0	34	-1.0	-50.69	300.76	2.11	-48.58
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847919	0	33	-1.0	-45.23	298.87	0.78	-44.45
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CC=CN=N1	REAL250004847920	0	25	-1.0	-53.58	255.66	-1.55	-55.13
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847921	0	28	-1.0	-50.30	274.10	-1.30	-51.60
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=CO1	REAL250004847922	0	25	-1.0	-44.24	268.34	-0.16	-44.40
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847923	0	26	-1.0	-54.32	260.51	-0.77	-55.09
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847924	0	34	-1.0	-50.09	306.77	2.53	-47.56
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=N1	REAL250004847925	0	25	-1.0	-51.77	258.45	-2.98	-54.75
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)O1	REAL250004847926	0	29	-1.0	-50.48	284.57	-2.37	-52.85
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=C1	REAL250004847927	0	27	-1.0	-51.93	269.10	0.03	-51.90
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)NC=N1	REAL250004847928	0	27	-1.0	-49.39	263.92	-0.60	-49.99
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847929	0	35	-1.0	-47.45	303.45	2.35	-45.10
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1C2(CC2)C12CC2	REAL250004847930	0	32	-1.0	-51.65	303.38	2.73	-48.92
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CCC=CCC1	REAL250004847931	0	34	-1.0	-48.04	295.34	2.09	-45.95
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847932	0	34	-1.0	-48.11	312.42	2.80	-45.31
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847933	0	33	-1.0	-45.44	289.01	1.33	-44.11
O=C(COC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847934	0	28	-1.0	-50.61	272.10	0.18	-50.43
CC1COC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C1	REAL250004847935	0	31	-1.0	-51.62	284.08	0.29	-51.33
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC1	REAL250004847936	0	34	-1.0	-47.93	301.70	2.03	-45.90
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1(C2CC2)CCC1	REAL250004847937	0	34	-1.0	-49.75	298.12	2.22	-47.53
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1(C2CC2)CC1	REAL250004847938	0	31	-1.0	-49.38	282.62	1.97	-47.41
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847939	0	34	-1.0	-49.23	299.49	1.98	-47.25
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847940	0	26	-1.0	-49.53	277.46	0.89	-48.64
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=NC=CC=N1	REAL250004847941	0	25	-1.0	-58.37	256.26	-1.27	-59.64
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1C2CCC(=O)C21	REAL250004847942	0	30	-1.0	-48.53	276.70	0.54	-47.99
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847943	0	26	-1.0	-46.89	262.14	-0.56	-47.45
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@]12C[C@H]1CCC2	REAL250004847944	0	31	-1.0	-51.32	283.00	1.63	-49.69
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847945	0	34	-1.0	-48.29	299.23	2.22	-46.07
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C=CCC1	REAL250004847946	0	31	-1.0	-48.62	282.61	1.35	-47.27
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=NO1	REAL250004847947	0	29	-1.0	-55.41	283.32	0.22	-55.19
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=C1	REAL250004847948	0	29	-1.0	-49.11	284.09	0.21	-48.90
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847949	0	33	-1.0	-47.20	298.04	1.64	-45.56
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CC=C(F)O1	REAL250004847950	0	24	-1.0	-45.90	253.63	-0.54	-46.44
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC=CC1	REAL250004847951	0	31	-1.0	-48.53	282.13	1.35	-47.18
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)N=N1	REAL250004847952	0	29	-1.0	-60.57	283.20	-1.42	-61.99
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847953	0	30	-1.0	-48.82	286.77	-2.64	-51.46
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC2CCCC21	REAL250004847954	0	34	-1.0	-49.05	291.69	2.07	-46.98
CC1(CCC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC1	REAL250004847955	0	33	-1.0	-47.42	296.61	1.73	-45.69
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CCC1F	REAL250004847956	0	27	-1.0	-52.45	259.64	0.38	-52.07
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847957	0	29	-1.0	-47.86	283.98	0.01	-47.85
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC1	REAL250004847958	0	31	-1.0	-49.31	287.27	-0.67	-49.98
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@@H]1C[C@H]1CF	REAL250004847959	0	27	-1.0	-51.92	265.70	0.63	-51.29
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847960	0	29	-1.0	-43.41	272.58	0.33	-43.08
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC=CCO1	REAL250004847961	0	29	-1.0	-50.96	273.22	0.30	-50.66
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847962	0	30	-1.0	-46.51	281.70	1.21	-45.30
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847963	0	33	-1.0	-47.32	304.61	1.82	-45.50
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847964	0	25	-1.0	-44.31	258.67	0.26	-44.05
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847965	0	28	-1.0	-49.19	277.75	0.22	-48.97
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847966	0	25	-1.0	-55.88	255.42	0.07	-55.81
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847967	0	30	-1.0	-47.07	283.08	1.03	-46.04
CCC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)C(C)C	REAL250004847968	0	35	-1.0	-46.55	297.57	2.21	-44.34
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)C(C)C	REAL250004847969	0	33	-1.0	-49.25	295.14	1.61	-47.64
O=C(CCC1=CON=C1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847970	0	29	-1.0	-46.39	283.55	0.23	-46.16
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)=C1CC1	REAL250004847971	0	28	-1.0	-51.29	272.05	1.36	-49.93
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)OC=N1	REAL250004847972	0	29	-1.0	-49.61	281.37	-2.61	-52.22
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC(F)C1	REAL250004847973	0	27	-1.0	-49.18	260.53	0.44	-48.74
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847974	0	26	-1.0	-46.08	255.12	-0.14	-46.22
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C1	REAL250004847975	0	33	-1.0	-50.04	288.66	1.24	-48.80
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847976	0	31	-1.0	-57.05	291.89	0.68	-56.37
C#CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CCCC1	REAL250004847977	0	32	-1.0	-50.38	295.34	1.85	-48.53
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC(C#N)C1	REAL250004847978	0	31	-1.0	-46.29	289.71	0.88	-45.41
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847979	0	30	-1.0	-48.85	287.43	-0.46	-49.31
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CCO1	REAL250004847980	0	29	-1.0	-49.62	272.58	-0.35	-49.97
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847981	0	31	-1.0	-52.43	289.80	2.26	-50.17
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847982	0	27	-1.0	-48.42	264.83	-4.13	-52.55
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC1F	REAL250004847983	0	24	-1.0	-44.48	244.47	-0.07	-44.55
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847984	0	25	-1.0	-48.91	257.48	-1.80	-50.71
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847985	0	33	-1.0	-47.44	300.69	1.81	-45.63
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847986	0	28	-1.0	-49.67	272.71	1.22	-48.45
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C(F)CC1CC1	REAL250004847987	0	30	-1.0	-46.56	286.70	1.41	-45.15
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1COC(=O)N1	REAL250004847988	0	26	-1.0	-46.39	260.36	-4.43	-50.82
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@H]1COC(=O)N1	REAL250004847989	0	26	-1.0	-46.79	259.54	-4.36	-51.15
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847990	0	31	-1.0	-50.77	288.50	1.94	-48.83
O=C(CCOC1CC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847991	0	31	-1.0	-45.62	293.05	-0.13	-45.75
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C1	REAL250004847992	0	29	-1.0	-46.31	285.19	-2.79	-49.10
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC(F)C1	REAL250004847993	0	30	-1.0	-54.76	277.09	0.97	-53.79
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847994	0	30	-1.0	-49.81	290.13	0.95	-48.86
CC(CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)C(F)F	REAL250004847995	0	29	-1.0	-45.61	276.64	0.65	-44.96
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847996	0	27	-1.0	-49.48	259.04	0.51	-48.97
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=N1	REAL250004847997	0	29	-1.0	-61.36	284.95	0.56	-60.80
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847998	0	32	-1.0	-46.75	293.83	1.14	-45.61
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004847999	0	27	-1.0	-45.39	278.49	0.90	-44.49
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1)OC	REAL250004848000	0	33	-1.0	-48.84	295.75	0.33	-48.51
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848001	0	33	-1.0	-49.62	299.52	1.81	-47.81
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C12CC(C1)CO2	REAL250004848002	0	29	-1.0	-52.43	271.31	-1.02	-53.45
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@@H]1CC=CCC1	REAL250004848003	0	31	-1.0	-48.07	281.09	1.48	-46.59
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848004	0	29	-1.0	-47.98	277.80	0.20	-47.78
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848005	0	28	-1.0	-46.74	276.80	0.04	-46.70
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848006	0	30	-1.0	-41.40	284.62	0.44	-40.96
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C1	REAL250004848007	0	30	-1.0	-45.89	281.33	1.01	-44.88
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848008	0	27	-1.0	-48.45	271.68	0.37	-48.08
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)O1	REAL250004848009	0	31	-1.0	-52.16	284.49	0.44	-51.72
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848010	0	31	-1.0	-45.26	293.05	1.25	-44.01
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848011	0	34	-1.0	-48.25	299.02	2.23	-46.02
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC1	REAL250004848012	0	34	-1.0	-48.35	302.08	2.10	-46.25
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848013	0	31	-1.0	-48.83	281.39	1.75	-47.08
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848014	0	31	-1.0	-49.82	297.01	1.85	-47.97
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848015	0	31	-1.0	-48.25	283.20	1.57	-46.68
O=C(CCCCCF)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848016	0	32	-1.0	-48.34	298.24	1.52	-46.82
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1CC(=O)CO1	REAL250004848017	0	27	-1.0	-47.28	266.24	-1.31	-48.59
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848018	0	29	-1.0	-48.83	281.55	-1.66	-50.49
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@]12C[C@H]1[C@H](F)C2	REAL250004848019	0	28	-1.0	-52.28	273.50	1.06	-51.22
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848020	0	34	-1.0	-48.22	300.69	2.43	-45.79
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1=CCCOC1	REAL250004848021	0	29	-1.0	-49.77	271.84	-0.75	-50.52
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CCC1	REAL250004848022	0	31	-1.0	-50.21	282.97	1.56	-48.65
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=C(F)C=N3)C[C@H]12	REAL250004848023	0	31	-1.0	-50.89	285.77	1.63	-49.26
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1COC(=O)O1	REAL250004848024	0	25	-1.0	-48.21	255.76	-0.52	-48.73
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848025	0	27	-1.0	-50.09	260.08	-0.86	-50.95
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004848026	0	31	-1.0	-49.23	280.91	1.52	-47.71
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=C1	REAL250004848027	0	29	-1.0	-55.53	282.11	0.21	-55.32
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=NN1C	REAL250004848028	0	30	-1.0	-59.29	287.97	-0.44	-59.73
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848029	0	34	-1.0	-48.29	307.43	2.51	-45.78
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@@H]1CC1(F)F	REAL250004848030	0	24	-1.0	-47.69	249.17	0.03	-47.66
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@H]1CC1(F)F	REAL250004848031	0	24	-1.0	-47.18	249.16	0.02	-47.16
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=C(F)C=N3)C[C@@H]12	REAL250004848032	0	31	-1.0	-51.39	287.11	1.67	-49.72
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@@H]1CCC(=O)O1	REAL250004848033	0	27	-1.0	-53.26	265.52	0.40	-52.86
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C(F)C1CCC1	REAL250004848034	0	30	-1.0	-47.25	279.40	1.10	-46.15
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C12CC(C1)OC2	REAL250004848035	0	29	-1.0	-47.51	271.37	-1.16	-48.67
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)[C@H]1C	REAL250004848036	0	30	-1.0	-48.27	270.40	0.97	-47.30
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848037	0	31	-1.0	-50.18	280.10	-1.07	-51.25
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@@H]1C[C@@H]1C(F)F	REAL250004848038	0	27	-1.0	-47.67	264.68	0.81	-46.86
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)CC(=O)C1	REAL250004848039	0	27	-1.0	-41.77	276.77	-0.48	-42.25
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848040	0	33	-1.0	-48.88	303.17	1.11	-47.77
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)C=CCCC1	REAL250004848041	0	34	-1.0	-49.78	297.38	1.89	-47.89
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1(C2CCC2)CC1	REAL250004848042	0	34	-1.0	-51.21	299.79	2.31	-48.90
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848043	0	32	-1.0	-47.49	292.66	1.13	-46.36
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848044	0	26	-1.0	-53.08	262.17	0.91	-52.17
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848045	0	26	-1.0	-51.53	267.51	-0.08	-51.61
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848046	0	26	-1.0	-50.76	260.52	1.00	-49.76
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)[C@H]1CC(=O)N1	REAL250004848047	0	25	-1.0	-46.83	252.38	-4.65	-51.48
O=C([N-]S(=O)(=O)C1=CC=C(F)C=N1)C1C2C3CC1CC32	REAL250004848048	0	32	-1.0	-50.91	285.49	1.93	-48.98
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250004848049	0	31	-1.0	-49.94	289.92	1.69	-48.25
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)=CN1C	REAL250004848050	0	31	-1.0	-58.77	293.14	1.42	-57.35
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=N2)O1	REAL250004848051	0	26	-1.0	-49.31	263.91	-3.22	-52.53
CCC1=CC(CC)=C(S(=O)(=O)[N-]C(C)=O)C(CC)=C1	REAL250004848052	0	39	-1.0	-49.38	312.25	4.69	-44.69
CCC(=O)[N-]S(=O)(=O)C1=C(CC)C=C(CC)C=C1CC	REAL250004848053	0	42	-1.0	-49.63	332.56	5.50	-44.13
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004848054	0	25	-1.0	-45.77	260.99	0.06	-45.71
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004848055	0	25	-1.0	-42.88	251.47	0.55	-42.33
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004848056	0	28	-1.0	-47.18	279.98	2.11	-45.07
CC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848057	0	30	-1.0	-42.33	280.57	1.09	-41.24
CCCCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848058	0	33	-1.0	-42.61	306.84	2.04	-40.57
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004848059	0	25	-1.0	-45.74	261.30	0.05	-45.69
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004848060	0	28	-1.0	-42.55	266.59	1.10	-41.45
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004848061	0	31	-1.0	-42.22	284.24	1.70	-40.52
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004848062	0	33	-1.0	-41.43	295.54	1.60	-39.83
CCOCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848063	0	28	-1.0	-45.12	276.92	0.06	-45.06
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848064	0	28	-1.0	-44.80	272.04	1.02	-43.78
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848065	0	33	-1.0	-42.76	302.91	1.78	-40.98
CSC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848066	0	28	-1.0	-44.87	283.85	0.72	-44.15
COCCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848067	0	31	-1.0	-44.33	297.51	-0.45	-44.78
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848068	0	31	-1.0	-45.78	297.14	0.75	-45.03
CC1CC1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848069	0	28	-1.0	-43.40	272.83	1.23	-42.17
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848070	0	33	-1.0	-42.55	296.65	2.28	-40.27
CSCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848071	0	25	-1.0	-43.83	265.40	0.15	-43.68
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848072	0	30	-1.0	-43.25	281.01	1.02	-42.23
CSCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848073	0	28	-1.0	-40.74	287.08	0.95	-39.79
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004848074	0	30	-1.0	-43.60	282.77	0.91	-42.69
CC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848075	0	27	-1.0	-42.89	262.89	0.38	-42.51
CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848076	0	30	-1.0	-42.70	285.34	1.26	-41.44
CCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848077	0	27	-1.0	-42.68	263.84	0.48	-42.20
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004848078	0	28	-1.0	-41.71	270.81	1.36	-40.35
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848079	0	28	-1.0	-45.46	275.29	-0.19	-45.65
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848080	0	28	-1.0	-45.46	275.29	-0.19	-45.65
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848081	0	31	-1.0	-45.36	297.19	0.80	-44.56
CCCOCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848082	0	31	-1.0	-44.95	298.42	0.86	-44.09
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848083	0	31	-1.0	-45.24	296.36	0.64	-44.60
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848084	0	33	-1.0	-44.25	297.00	1.40	-42.85
COC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848085	0	31	-1.0	-44.61	295.15	0.34	-44.27
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848086	0	31	-1.0	-45.54	293.36	1.90	-43.64
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004848087	0	24	-1.0	-46.69	254.76	-3.38	-50.07
COCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848088	0	31	-1.0	-41.19	295.72	-0.52	-41.71
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848089	0	29	-1.0	-45.23	289.82	0.64	-44.59
C=CCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848090	0	28	-1.0	-42.29	276.65	1.04	-41.25
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004848091	0	31	-1.0	-42.73	295.50	2.05	-40.68
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848092	0	33	-1.0	-42.77	296.91	1.57	-41.20
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848093	0	31	-1.0	-46.55	288.79	0.24	-46.31
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848094	0	33	-1.0	-43.49	302.51	1.77	-41.72
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004848095	0	29	-1.0	-42.22	276.51	1.56	-40.66
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004848096	0	31	-1.0	-43.41	290.25	1.78	-41.63
CCC=CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848097	0	28	-1.0	-44.66	277.02	1.08	-43.58
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)N2C)CC1	REAL250004848098	0	31	-1.0	-43.98	292.73	1.78	-42.20
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004848099	0	27	-1.0	-43.64	267.63	-0.32	-43.96
CC(C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C)C1CC1	REAL250004848100	0	31	-1.0	-42.23	289.72	1.91	-40.32
CCOCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848101	0	31	-1.0	-41.04	297.87	-0.25	-41.29
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004848102	0	31	-1.0	-43.40	285.77	1.66	-41.74
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848103	0	31	-1.0	-42.62	298.15	1.82	-40.80
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004848104	0	29	-1.0	-44.93	277.91	1.70	-43.23
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004848105	0	29	-1.0	-44.74	279.05	1.82	-42.92
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848106	0	28	-1.0	-45.80	272.77	1.08	-44.72
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)N2C)C1	REAL250004848107	0	31	-1.0	-43.63	287.32	1.67	-41.96
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004848108	0	28	-1.0	-44.42	271.07	1.24	-43.18
CSC=CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848109	0	26	-1.0	-43.88	278.00	0.63	-43.25
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004848110	0	31	-1.0	-42.72	288.05	1.76	-40.96
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004848111	0	31	-1.0	-44.01	289.50	1.71	-42.30
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004848112	0	29	-1.0	-39.39	277.12	-1.07	-40.46
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848113	0	28	-1.0	-41.46	280.72	-2.59	-44.05
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848114	0	29	-1.0	-44.12	291.12	1.78	-42.34
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004848115	0	31	-1.0	-41.51	291.93	1.79	-39.72
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848116	0	33	-1.0	-42.50	298.80	1.75	-40.75
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848117	0	28	-1.0	-43.21	271.77	1.27	-41.94
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848118	0	30	-1.0	-43.04	289.61	1.02	-42.02
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848119	0	28	-1.0	-43.39	272.83	1.23	-42.16
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004848120	0	28	-1.0	-41.85	272.99	1.09	-40.76
CCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848121	0	24	-1.0	-42.36	242.34	-0.28	-42.64
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848122	0	31	-1.0	-45.93	293.75	1.77	-44.16
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848123	0	31	-1.0	-43.43	294.23	1.99	-41.44
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004848124	0	25	-1.0	-42.67	265.86	0.65	-42.02
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848125	0	31	-1.0	-44.42	293.36	1.79	-42.63
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848126	0	31	-1.0	-43.42	291.53	1.31	-42.11
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848127	0	31	-1.0	-44.03	290.17	1.94	-42.09
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004848128	0	28	-1.0	-46.69	284.70	1.00	-45.69
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848129	0	31	-1.0	-41.75	292.19	2.03	-39.72
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004848130	0	29	-1.0	-45.16	285.31	1.97	-43.19
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004848131	0	28	-1.0	-47.08	274.78	1.37	-45.71
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004848132	0	25	-1.0	-41.15	257.05	0.65	-40.50
COC1(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)N2C)CC1	REAL250004848133	0	29	-1.0	-42.77	282.58	-0.50	-43.27
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004848134	0	28	-1.0	-39.63	274.82	1.35	-38.28
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848135	0	31	-1.0	-44.44	298.52	1.86	-42.58
CC(CF)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848136	0	27	-1.0	-38.81	268.87	0.50	-38.31
COCC=CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848137	0	29	-1.0	-45.45	289.28	-0.64	-46.09
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004848138	0	29	-1.0	-45.98	287.29	0.85	-45.13
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004848139	0	28	-1.0	-46.72	273.43	1.10	-45.62
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004848140	0	28	-1.0	-43.61	279.43	1.36	-42.25
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004848141	0	30	-1.0	-38.99	287.77	1.00	-37.99
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004848142	0	26	-1.0	-38.32	271.38	1.02	-37.30
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004848143	0	26	-1.0	-51.42	268.35	0.87	-50.55
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848144	0	31	-1.0	-42.38	298.27	1.71	-40.67
CC(C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C)=C1CC1	REAL250004848145	0	29	-1.0	-45.10	285.83	2.09	-43.01
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004848146	0	28	-1.0	-39.23	272.80	1.19	-38.04
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848147	0	27	-1.0	-41.77	270.31	0.52	-41.25
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004848148	0	28	-1.0	-44.03	280.02	-3.45	-47.48
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004848149	0	25	-1.0	-47.86	257.58	0.62	-47.24
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004848150	0	29	-1.0	-44.77	287.94	1.90	-42.87
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848151	0	28	-1.0	-43.21	271.77	1.27	-41.94
CCSCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848152	0	28	-1.0	-43.92	286.87	1.04	-42.88
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848153	0	28	-1.0	-43.91	272.82	-0.09	-44.00
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004848154	0	25	-1.0	-41.55	261.88	0.79	-40.76
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004848155	0	25	-1.0	-41.77	262.93	0.75	-41.02
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)N2C)[C@H]1C	REAL250004848156	0	31	-1.0	-42.06	283.12	1.73	-40.33
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848157	0	27	-1.0	-47.05	282.70	0.60	-46.45
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)N1C	REAL250004848158	0	27	-1.0	-44.50	273.25	1.76	-42.74
CN1C(Cl)=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004848159	0	26	-1.0	-41.80	265.38	-3.87	-45.67
CSC1=NC(C)=C(S(=O)(=O)[N-]C(=O)C2CC2)S1	REAL250004848160	0	28	-1.0	-46.92	282.36	0.70	-46.22
CSC1=NC(C)=C(S(=O)(=O)[N-]C(C)=O)S1	REAL250004848161	0	24	-1.0	-45.66	252.81	-0.96	-46.62
CSC1=NC(C)=C(S(=O)(=O)[N-]C(=O)C(C)C)S1	REAL250004848162	0	30	-1.0	-46.67	293.67	0.51	-46.16
CCCC(=O)[N-]S(=O)(=O)C1=C(C)N=C(SC)S1	REAL250004848163	0	30	-1.0	-45.37	293.34	0.69	-44.68
CCC(=O)[N-]S(=O)(=O)C1=C(C)N=C(SC)S1	REAL250004848164	0	27	-1.0	-45.07	271.84	-0.08	-45.15
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)C2CC2)S1	REAL250004848165	0	28	-1.0	-45.55	271.42	-2.14	-47.69
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)CC(C)C)S1	REAL250004848166	0	33	-1.0	-43.82	299.13	-1.54	-45.36
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)C2CCC2)S1	REAL250004848167	0	31	-1.0	-46.41	288.91	-1.71	-48.12
CCOCC(=O)[N-]S(=O)(=O)C1=C(C)N=C(OC)S1	REAL250004848168	0	31	-1.0	-46.41	295.47	-2.57	-48.98
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)C=C(C)C)S1	REAL250004848169	0	31	-1.0	-46.13	290.28	-1.62	-47.75
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)C2CC2C)S1	REAL250004848170	0	31	-1.0	-46.60	292.77	-1.48	-48.08
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)CSC)S1	REAL250004848171	0	28	-1.0	-46.09	285.24	-2.56	-48.65
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N=C(OC)S1	REAL250004848172	0	33	-1.0	-44.63	299.56	-1.62	-46.25
COC1=NC(C)=C(S(=O)(=O)[N-]C(C)=O)S1	REAL250004848173	0	24	-1.0	-44.30	241.89	-3.81	-48.11
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)S1	REAL250004848174	0	33	-1.0	-44.89	301.33	-1.71	-46.60
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)C(C)C)S1	REAL250004848175	0	30	-1.0	-45.21	282.73	-2.33	-47.54
CCCCC(=O)[N-]S(=O)(=O)C1=C(C)N=C(OC)S1	REAL250004848176	0	33	-1.0	-44.05	303.89	-1.37	-45.42
CCCC(=O)[N-]S(=O)(=O)C1=C(C)N=C(OC)S1	REAL250004848177	0	30	-1.0	-43.88	282.39	-2.15	-46.03
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)CC2CC2)S1	REAL250004848178	0	31	-1.0	-45.44	293.12	-1.45	-46.89
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)C(C)OC)S1	REAL250004848179	0	31	-1.0	-46.57	293.84	-2.83	-49.40
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)C(C)OC)S1	REAL250004848180	0	31	-1.0	-46.57	293.84	-2.83	-49.40
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C)N=C(OC)S1	REAL250004848181	0	31	-1.0	-43.70	295.20	-1.58	-45.28
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C)N=C(OC)S1	REAL250004848182	0	31	-1.0	-46.25	295.57	-1.55	-47.80
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)N=C(OC)S1	REAL250004848183	0	31	-1.0	-47.19	291.33	-1.55	-48.74
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)S1	REAL250004848184	0	31	-1.0	-47.14	292.39	-1.54	-48.68
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)S1	REAL250004848185	0	31	-1.0	-47.57	295.37	-1.59	-49.16
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)S1	REAL250004848186	0	31	-1.0	-47.60	295.37	-1.60	-49.20
CCC(=O)[N-]S(=O)(=O)C1=C(C)N=C(OC)S1	REAL250004848187	0	27	-1.0	-43.76	260.90	-2.92	-46.68
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)S1	REAL250004848188	0	28	-1.0	-44.18	278.07	-2.08	-46.26
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)C(C)CF)S1	REAL250004848189	0	30	-1.0	-39.84	287.42	-2.13	-41.97
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(C)N=C(OC)S1	REAL250004848190	0	30	-1.0	-43.07	288.87	-2.11	-45.18
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)C2CC2F)S1	REAL250004848191	0	28	-1.0	-49.38	277.62	-2.07	-51.45
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)S1	REAL250004848192	0	31	-1.0	-47.57	295.37	-1.59	-49.16
COC1=NC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)S1	REAL250004848193	0	31	-1.0	-46.27	292.88	-2.82	-49.09
O=C([N-]S(=O)(=O)C1=C(F)C2=CC=CC=C2C=C1)C1CC1	REAL250004848194	0	31	-1.0	-57.52	285.93	3.96	-53.56
CC(=O)[N-]S(=O)(=O)C1=C(F)C2=CC=CC=C2C=C1	REAL250004848195	0	27	-1.0	-54.96	255.10	2.36	-52.60
CC(C)C(=O)[N-]S(=O)(=O)C1=C(F)C2=CC=CC=C2C=C1	REAL250004848196	0	33	-1.0	-55.91	295.96	3.84	-52.07
CCCC(=O)[N-]S(=O)(=O)C1=C(F)C2=CC=CC=C2C=C1	REAL250004848197	0	33	-1.0	-55.63	296.91	3.94	-51.69
CCC(=O)[N-]S(=O)(=O)C1=C(F)C2=CC=CC=C2C=C1	REAL250004848198	0	30	-1.0	-55.30	275.41	3.17	-52.13
CC(=O)[N-]S(=O)(=O)C1=CC=CC(Br)=C1	REAL250004848199	0	21	-1.0	-46.45	225.92	0.66	-45.79
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(Br)=C1	REAL250004848200	0	24	-1.0	-46.66	246.19	1.47	-45.19
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004848201	0	41	-1.0	-47.33	331.39	0.36	-46.97
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004848202	0	36	-1.0	-48.22	310.77	0.87	-47.35
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004848203	0	34	-1.0	-50.53	298.21	0.54	-49.99
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004848204	0	37	-1.0	-51.28	315.80	2.63	-48.65
CC(C)CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848205	0	39	-1.0	-45.75	316.39	1.57	-44.18
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004848206	0	43	-1.0	-47.64	340.34	2.79	-44.85
CCCCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848207	0	42	-1.0	-46.00	342.66	2.56	-43.44
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004848208	0	34	-1.0	-50.12	306.96	1.51	-48.61
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C=CO1	REAL250004848209	0	37	-1.0	-49.74	316.54	1.29	-48.45
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004848210	0	41	-1.0	-48.15	333.52	2.74	-45.41
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004848211	0	34	-1.0	-51.09	298.53	0.54	-50.55
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004848212	0	37	-1.0	-47.82	304.35	1.51	-46.31
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004848213	0	40	-1.0	-47.60	321.22	2.11	-45.49
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848214	0	40	-1.0	-50.17	331.85	3.26	-46.91
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004848215	0	34	-1.0	-49.30	306.98	1.56	-47.74
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848216	0	42	-1.0	-44.57	331.35	2.03	-42.54
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)=C1	REAL250004848217	0	40	-1.0	-51.99	337.20	3.30	-48.69
CCOCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848218	0	37	-1.0	-48.78	312.74	0.46	-48.32
CC(C)=CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848219	0	37	-1.0	-48.22	307.42	1.48	-46.74
CC(C)CCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848220	0	42	-1.0	-46.20	338.73	2.30	-43.90
CN1C=C(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C=N1	REAL250004848221	0	37	-1.0	-49.99	320.20	0.33	-49.66
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004848222	0	41	-1.0	-47.12	332.18	2.67	-44.45
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004848223	0	35	-1.0	-49.35	322.04	1.30	-48.05
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848224	0	38	-1.0	-51.70	319.87	2.49	-49.21
COC(=O)NCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848225	0	38	-1.0	-42.86	327.66	-2.67	-45.53
CSC(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848226	0	37	-1.0	-48.30	319.77	1.25	-47.05
CCSCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848227	0	40	-1.0	-44.22	344.36	2.36	-41.86
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004848228	0	39	-1.0	-48.08	323.28	-0.49	-48.57
COCCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848229	0	40	-1.0	-47.82	333.33	0.07	-47.75
CCOC(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848230	0	40	-1.0	-49.44	332.96	1.16	-48.28
CCOCCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848231	0	43	-1.0	-47.80	355.19	1.04	-46.76
CC(C)OCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848232	0	43	-1.0	-44.59	353.96	1.02	-43.57
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848233	0	38	-1.0	-55.82	321.14	1.08	-54.74
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004848234	0	41	-1.0	-49.22	344.41	2.04	-47.18
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C=C1	REAL250004848235	0	40	-1.0	-51.48	337.20	3.31	-48.17
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004848236	0	43	-1.0	-46.91	341.36	2.83	-44.08
CC1CC1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848237	0	37	-1.0	-48.15	310.06	1.70	-46.45
CCC(CC)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848238	0	42	-1.0	-46.12	332.69	2.81	-43.31
CCCCCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848239	0	45	-1.0	-45.91	364.16	3.34	-42.57
CC(=O)NCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848240	0	40	-1.0	-53.36	338.95	-1.44	-54.80
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004848241	0	41	-1.0	-52.08	334.26	1.25	-50.83
CCOC1CC1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848242	0	41	-1.0	-46.13	344.25	0.92	-45.21
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848243	0	40	-1.0	-45.07	337.38	-1.24	-46.31
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)O1	REAL250004848244	0	37	-1.0	-51.22	320.13	1.36	-49.86
C=CCSCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848245	0	38	-1.0	-47.26	335.50	2.12	-45.14
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)OC=C1	REAL250004848246	0	37	-1.0	-50.88	316.10	1.18	-49.70
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848247	0	40	-1.0	-47.16	334.23	0.22	-46.94
CC(C)SCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848248	0	40	-1.0	-47.71	340.96	2.19	-45.52
CSCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848249	0	34	-1.0	-47.09	301.22	0.67	-46.42
CCC(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848250	0	39	-1.0	-46.75	316.85	1.54	-45.21
CSCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848251	0	37	-1.0	-44.14	322.90	1.47	-42.67
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004848252	0	39	-1.0	-47.06	318.59	1.44	-45.62
CC(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848253	0	36	-1.0	-46.22	298.72	0.90	-45.32
CCCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848254	0	39	-1.0	-46.12	321.16	1.78	-44.34
CCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848255	0	36	-1.0	-45.92	299.66	1.00	-44.92
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004848256	0	37	-1.0	-46.57	309.10	1.77	-44.80
CCCSCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848257	0	40	-1.0	-47.08	344.19	2.36	-44.72
CC(=CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C1CC1	REAL250004848258	0	41	-1.0	-48.24	335.76	2.94	-45.30
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004848259	0	41	-1.0	-49.94	333.60	2.82	-47.12
COC(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848260	0	37	-1.0	-48.92	311.11	0.20	-48.72
CCOC(CC)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848261	0	43	-1.0	-49.94	349.71	1.83	-48.11
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848262	0	43	-1.0	-47.68	350.83	3.04	-44.64
COC(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848263	0	37	-1.0	-48.92	311.11	0.20	-48.72
CC(CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C1CC1	REAL250004848264	0	43	-1.0	-45.94	346.05	3.02	-42.92
CC(C)OCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848265	0	40	-1.0	-49.05	333.01	1.19	-47.86
C=CCCOCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848266	0	41	-1.0	-48.33	347.05	1.82	-46.51
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004848267	0	38	-1.0	-43.40	318.70	-2.20	-45.60
CCCOCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848268	0	40	-1.0	-48.65	334.23	1.26	-47.39
COCCCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848269	0	43	-1.0	-45.62	354.83	0.85	-44.77
CCC(OC)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848270	0	40	-1.0	-47.94	332.25	1.04	-46.90
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848271	0	37	-1.0	-46.03	314.73	0.80	-45.23
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848272	0	42	-1.0	-47.85	332.82	1.93	-45.92
COC(C)CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848273	0	40	-1.0	-47.94	330.97	0.79	-47.15
CCCC(C)CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848274	0	45	-1.0	-45.72	356.12	2.99	-42.73
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004848275	0	41	-1.0	-45.46	331.34	0.40	-45.06
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004848276	0	33	-1.0	-52.96	301.50	-0.55	-53.51
CCC=C(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848277	0	40	-1.0	-49.44	329.17	2.43	-47.01
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)N=CO1	REAL250004848278	0	36	-1.0	-51.64	312.62	-2.13	-53.77
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004848279	0	43	-1.0	-48.69	340.55	2.63	-46.06
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004848280	0	33	-1.0	-51.51	293.05	-2.94	-54.45
COCC(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848281	0	40	-1.0	-44.54	331.54	0.00	-44.54
C=CCOCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848282	0	38	-1.0	-49.03	325.64	1.03	-48.00
CCCCOCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848283	0	43	-1.0	-48.49	355.73	2.04	-46.45
CSCC(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848284	0	40	-1.0	-44.49	341.30	2.03	-42.46
C=CCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848285	0	37	-1.0	-45.80	312.47	1.56	-44.24
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004848286	0	40	-1.0	-46.19	331.28	2.57	-43.62
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848287	0	42	-1.0	-46.17	332.73	2.06	-44.11
CC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C(C)(C)C	REAL250004848288	0	45	-1.0	-45.37	344.61	2.38	-42.99
COC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848289	0	40	-1.0	-50.37	324.61	0.65	-49.72
CCCC(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848290	0	42	-1.0	-47.02	338.33	2.29	-44.73
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848291	0	45	-1.0	-46.50	354.89	2.69	-43.81
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004848292	0	38	-1.0	-46.99	313.70	2.01	-44.98
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004848293	0	41	-1.0	-46.34	332.38	0.27	-46.07
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004848294	0	40	-1.0	-46.89	326.07	2.30	-44.59
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848295	0	45	-1.0	-44.81	345.58	2.51	-42.30
CCC=CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848296	0	37	-1.0	-48.45	312.84	1.61	-46.84
CCC1(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)CC1	REAL250004848297	0	40	-1.0	-49.23	331.22	2.22	-47.01
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004848298	0	43	-1.0	-46.38	347.89	3.08	-43.30
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004848299	0	36	-1.0	-48.62	305.92	0.10	-48.52
CC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C1CC1	REAL250004848300	0	40	-1.0	-46.40	328.66	2.35	-44.05
CCC1(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)CCC1	REAL250004848301	0	43	-1.0	-49.48	341.90	2.54	-46.94
CCOCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848302	0	40	-1.0	-44.27	333.69	0.27	-44.00
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004848303	0	40	-1.0	-48.54	323.52	2.04	-46.50
C=CCCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848304	0	40	-1.0	-46.10	333.97	2.35	-43.75
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004848305	0	37	-1.0	-42.14	318.13	1.69	-40.45
CCCC1(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)CC1	REAL250004848306	0	43	-1.0	-49.76	352.56	2.98	-46.78
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004848307	0	38	-1.0	-50.15	316.21	2.15	-48.00
CN1C=CC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)=C1	REAL250004848308	0	38	-1.0	-55.86	324.97	2.16	-53.70
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004848309	0	38	-1.0	-49.87	317.33	2.22	-47.65
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004848310	0	41	-1.0	-49.92	332.87	0.40	-49.52
CCC1(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)COC1	REAL250004848311	0	41	-1.0	-48.61	333.37	0.14	-48.47
COCC(C)CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848312	0	43	-1.0	-46.94	349.33	0.68	-46.26
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848313	0	43	-1.0	-47.80	342.35	2.82	-44.98
CC=C(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848314	0	37	-1.0	-49.54	308.59	1.61	-47.93
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004848315	0	41	-1.0	-48.81	336.00	2.95	-45.86
CCC(CC)CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848316	0	45	-1.0	-46.50	352.65	2.83	-43.67
CCC(=CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C)CC	REAL250004848317	0	43	-1.0	-47.44	346.91	2.96	-44.48
CC(C)C1(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)CC1	REAL250004848318	0	43	-1.0	-49.77	344.02	2.59	-47.18
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004848319	0	38	-1.0	-43.02	322.95	1.81	-41.21
CC1CC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C1	REAL250004848320	0	40	-1.0	-47.82	325.89	2.17	-45.65
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004848321	0	37	-1.0	-48.27	308.38	1.70	-46.57
CSC=CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848322	0	35	-1.0	-47.45	313.81	1.15	-46.30
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004848323	0	40	-1.0	-47.48	325.29	2.18	-45.30
COCC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848324	0	43	-1.0	-45.09	350.19	0.64	-44.45
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004848325	0	37	-1.0	-48.42	318.92	1.35	-47.07
CSC(C)CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848326	0	40	-1.0	-48.24	338.72	2.02	-46.22
CCC(SC)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848327	0	40	-1.0	-45.02	340.43	2.06	-42.96
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004848328	0	41	-1.0	-50.54	332.43	1.50	-49.04
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)CCC1	REAL250004848329	0	41	-1.0	-50.34	334.44	2.82	-47.52
CCC(C)OCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848330	0	43	-1.0	-49.39	353.78	2.00	-47.39
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004848331	0	40	-1.0	-47.51	325.28	2.18	-45.33
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004848332	0	38	-1.0	-49.31	315.13	-0.65	-49.96
CC1CCCC1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848333	0	43	-1.0	-47.97	337.30	2.58	-45.39
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004848334	0	43	-1.0	-49.64	347.04	1.59	-48.05
C#CCCCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848335	0	41	-1.0	-46.10	348.44	3.08	-43.02
COCC1(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)CC1	REAL250004848336	0	41	-1.0	-51.30	339.23	1.45	-49.85
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)OC=N1	REAL250004848337	0	36	-1.0	-47.74	310.88	-2.18	-49.92
C#CCOCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848338	0	39	-1.0	-45.09	339.47	0.82	-44.27
CC1CCC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C1	REAL250004848339	0	43	-1.0	-47.73	342.86	2.75	-44.98
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004848340	0	35	-1.0	-43.39	305.71	0.66	-42.73
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848341	0	45	-1.0	-48.66	348.75	2.40	-46.26
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004848342	0	39	-1.0	-49.01	322.86	0.42	-48.59
CC#CCCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848343	0	41	-1.0	-48.58	348.77	3.26	-45.32
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004848344	0	41	-1.0	-44.93	331.63	0.03	-44.90
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004848345	0	41	-1.0	-47.72	331.82	2.67	-45.05
COC1(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)CCC1	REAL250004848346	0	41	-1.0	-47.35	332.77	0.46	-46.89
CC(=O)NCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848347	0	37	-1.0	-44.41	316.82	-2.08	-46.49
COC(C)CCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848348	0	43	-1.0	-47.39	352.87	0.85	-46.54
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848349	0	45	-1.0	-46.35	350.74	2.69	-43.66
C#CCCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848350	0	38	-1.0	-47.66	326.94	2.30	-45.36
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004848351	0	40	-1.0	-46.24	329.09	2.24	-44.00
CCC(C)CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848352	0	42	-1.0	-45.86	334.62	2.23	-43.63
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848353	0	37	-1.0	-48.15	310.06	1.70	-46.45
CC1=CC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)=CO1	REAL250004848354	0	37	-1.0	-51.30	320.44	1.37	-49.93
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004848355	0	37	-1.0	-53.92	317.25	-0.33	-54.25
CC1CC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)CO1	REAL250004848356	0	41	-1.0	-44.36	333.53	0.35	-44.01
CC(C)C(F)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848357	0	39	-1.0	-46.22	324.70	1.56	-44.66
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004848358	0	37	-1.0	-47.74	318.91	1.18	-46.56
COC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C(C)C	REAL250004848359	0	43	-1.0	-47.78	347.47	2.18	-45.60
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004848360	0	40	-1.0	-46.35	328.14	2.14	-44.21
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848361	0	37	-1.0	-48.15	310.06	1.70	-46.45
CC(=O)CCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848362	0	41	-1.0	-55.07	344.36	1.70	-53.37
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004848363	0	35	-1.0	-48.01	306.64	0.54	-47.47
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004848364	0	40	-1.0	-49.26	328.21	2.21	-47.05
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004848365	0	37	-1.0	-46.00	311.32	1.56	-44.44
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004848366	0	37	-1.0	-47.01	321.30	1.92	-45.09
CCCCC(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848367	0	45	-1.0	-46.81	359.81	3.08	-43.73
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848368	0	36	-1.0	-42.38	309.74	-0.61	-42.99
COC(C)(C)CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848369	0	43	-1.0	-49.21	340.21	1.31	-47.90
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004848370	0	33	-1.0	-49.24	302.24	-0.41	-49.65
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004848371	0	40	-1.0	-38.70	330.64	1.65	-37.05
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848372	0	43	-1.0	-46.39	341.61	0.52	-45.87
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004848373	0	36	-1.0	-45.23	312.32	1.27	-43.96
CC=C(CC)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848374	0	40	-1.0	-49.81	329.56	2.30	-47.51
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004848375	0	39	-1.0	-49.04	325.29	-0.33	-49.37
COC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C1CC1	REAL250004848376	0	41	-1.0	-49.94	338.41	1.78	-48.16
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004848377	0	41	-1.0	-46.50	332.87	0.34	-46.16
CSC1(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)CC1	REAL250004848378	0	38	-1.0	-46.70	333.17	2.09	-44.61
CCC(C)CCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848379	0	45	-1.0	-46.18	356.95	2.95	-43.23
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004848380	0	43	-1.0	-47.76	339.97	2.51	-45.25
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004848381	0	34	-1.0	-46.62	302.48	-0.15	-46.77
CN1N=CC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)=N1	REAL250004848382	0	36	-1.0	-49.15	314.54	-1.33	-50.48
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848383	0	40	-1.0	-48.37	331.46	2.46	-45.91
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004848384	0	34	-1.0	-45.72	301.67	1.17	-44.55
CC(C)CCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848385	0	45	-1.0	-46.16	360.23	3.07	-43.09
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004848386	0	33	-1.0	-51.29	300.78	-0.01	-51.30
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848387	0	39	-1.0	-51.45	338.74	1.70	-49.75
CCC(C)=CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848388	0	40	-1.0	-47.89	329.33	2.26	-45.63
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848389	0	40	-1.0	-46.84	327.35	1.84	-45.00
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004848390	0	38	-1.0	-47.45	333.27	2.37	-45.08
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004848391	0	41	-1.0	-48.64	342.36	3.27	-45.37
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848392	0	43	-1.0	-47.59	347.75	2.54	-45.05
CCC1CC1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848393	0	40	-1.0	-47.60	325.99	2.40	-45.20
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004848394	0	37	-1.0	-49.86	320.51	1.52	-48.34
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004848395	0	38	-1.0	-54.21	326.17	1.82	-52.39
CCCC(OC)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848396	0	43	-1.0	-48.01	353.75	1.82	-46.19
CN1C=CC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)=N1	REAL250004848397	0	37	-1.0	-57.42	319.65	0.30	-57.12
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848398	0	43	-1.0	-48.15	352.96	3.24	-44.91
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004848399	0	33	-1.0	-47.67	301.94	-0.30	-47.97
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004848400	0	43	-1.0	-46.22	352.77	3.35	-42.87
CC1CC1CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848401	0	40	-1.0	-46.80	330.48	2.45	-44.35
CN1C=C(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)N=N1	REAL250004848402	0	36	-1.0	-51.95	315.15	-1.17	-53.12
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848403	0	37	-1.0	-49.84	314.91	2.15	-47.69
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848404	0	41	-1.0	-46.23	342.05	2.53	-43.70
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004848405	0	38	-1.0	-44.77	318.39	-0.46	-45.23
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004848406	0	40	-1.0	-46.42	337.65	2.35	-44.07
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004848407	0	43	-1.0	-48.38	342.13	2.69	-45.69
CC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C1CCC1	REAL250004848408	0	43	-1.0	-47.17	345.01	2.87	-44.30
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004848409	0	36	-1.0	-42.35	317.63	1.38	-40.97
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004848410	0	38	-1.0	-48.67	321.13	2.49	-46.18
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004848411	0	37	-1.0	-47.07	319.29	1.88	-45.19
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004848412	0	38	-1.0	-47.89	323.64	2.29	-45.60
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004848413	0	37	-1.0	-52.27	313.07	1.80	-50.47
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848414	0	43	-1.0	-46.49	343.77	2.35	-44.14
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004848415	0	34	-1.0	-45.73	295.34	1.08	-44.65
COC1(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)CC1	REAL250004848416	0	38	-1.0	-46.41	318.77	0.26	-46.15
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004848417	0	39	-1.0	-45.90	324.94	1.19	-44.71
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004848418	0	40	-1.0	-50.77	328.75	2.43	-48.34
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004848419	0	40	-1.0	-46.86	342.01	2.30	-44.56
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004848420	0	37	-1.0	-50.92	312.57	2.10	-48.82
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004848421	0	39	-1.0	-49.53	324.94	0.23	-49.30
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848422	0	45	-1.0	-48.16	354.31	2.70	-45.46
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004848423	0	41	-1.0	-47.20	330.65	2.78	-44.42
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004848424	0	43	-1.0	-48.82	341.60	2.46	-46.36
CCCC=CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848425	0	40	-1.0	-48.14	334.33	2.39	-45.75
CC1=COC=C1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848426	0	37	-1.0	-51.04	317.39	1.19	-49.85
COCC(OC)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848427	0	41	-1.0	-47.35	341.61	-0.35	-47.70
COC1CC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C1	REAL250004848428	0	41	-1.0	-47.01	338.26	0.51	-46.50
CC(CF)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848429	0	36	-1.0	-41.72	304.69	1.02	-40.70
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004848430	0	36	-1.0	-45.87	310.60	-3.17	-49.04
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004848431	0	39	-1.0	-47.52	324.21	0.38	-47.14
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004848432	0	41	-1.0	-47.66	332.42	2.85	-44.81
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004848433	0	41	-1.0	-48.15	336.82	2.88	-45.27
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848434	0	36	-1.0	-44.82	312.28	0.56	-44.26
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004848435	0	37	-1.0	-51.47	316.66	1.48	-49.99
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848436	0	43	-1.0	-50.81	346.47	1.58	-49.23
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004848437	0	35	-1.0	-52.03	306.67	-0.36	-52.39
COCC=CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848438	0	38	-1.0	-49.37	325.10	-0.11	-49.48
CC1=CON=C1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848439	0	36	-1.0	-52.67	311.52	0.43	-52.24
CN1N=NC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)=N1	REAL250004848440	0	35	-1.0	-50.77	309.47	-1.78	-52.55
CC1=COC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)=C1	REAL250004848441	0	37	-1.0	-50.86	320.11	1.23	-49.63
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)NC=N1	REAL250004848442	0	37	-1.0	-48.47	314.92	0.56	-47.91
CCCC(CC)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848443	0	45	-1.0	-46.96	355.76	3.00	-43.96
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848444	0	43	-1.0	-44.12	340.01	2.43	-41.69
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004848445	0	38	-1.0	-49.69	323.10	1.24	-48.45
CC1COC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C1	REAL250004848446	0	41	-1.0	-50.78	334.97	1.32	-49.46
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004848447	0	41	-1.0	-48.38	332.85	3.17	-45.21
C#CCSCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848448	0	36	-1.0	-48.60	328.46	2.08	-46.52
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004848449	0	35	-1.0	-57.19	307.26	-0.07	-57.26
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004848450	0	36	-1.0	-45.60	313.15	0.62	-44.98
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004848451	0	41	-1.0	-50.24	334.13	2.82	-47.42
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004848452	0	41	-1.0	-48.29	333.56	2.55	-45.74
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848453	0	43	-1.0	-45.13	348.04	2.76	-42.37
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004848454	0	34	-1.0	-44.63	304.65	0.65	-43.98
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004848455	0	41	-1.0	-47.45	333.32	2.53	-44.92
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848456	0	40	-1.0	-47.51	337.78	-1.45	-48.96
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004848457	0	43	-1.0	-46.39	347.62	2.93	-43.46
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004848458	0	37	-1.0	-51.26	309.33	1.61	-49.65
COC1(CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C)CC1	REAL250004848459	0	41	-1.0	-50.34	338.82	1.73	-48.61
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004848460	0	37	-1.0	-48.46	316.64	1.83	-46.63
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004848461	0	39	-1.0	-42.07	323.59	1.53	-40.54
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004848462	0	39	-1.0	-50.10	324.23	1.38	-48.72
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004848463	0	40	-1.0	-49.07	332.60	2.39	-46.68
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848464	0	43	-1.0	-46.19	355.58	3.01	-43.18
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004848465	0	35	-1.0	-42.79	309.68	1.44	-41.35
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004848466	0	38	-1.0	-48.16	328.76	1.41	-46.75
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004848467	0	35	-1.0	-54.77	305.66	1.28	-53.49
C=C(C)CCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848468	0	40	-1.0	-45.92	334.12	2.23	-43.69
CCC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C(C)C	REAL250004848469	0	45	-1.0	-46.75	348.42	3.15	-43.60
CC(=CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C(C)C	REAL250004848470	0	43	-1.0	-48.10	346.15	2.75	-45.35
CC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)=C1CC1	REAL250004848471	0	38	-1.0	-50.03	323.06	2.58	-47.45
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004848472	0	37	-1.0	-47.78	311.53	1.62	-46.16
CCC(F)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848473	0	36	-1.0	-45.06	306.13	1.05	-44.01
CC1CC(C)(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C1	REAL250004848474	0	43	-1.0	-48.29	340.10	2.39	-45.90
CC1=C(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)CCO1	REAL250004848475	0	39	-1.0	-48.18	322.82	0.87	-47.31
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004848476	0	37	-1.0	-47.06	315.84	-2.93	-49.99
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004848477	0	34	-1.0	-43.16	295.47	1.12	-42.04
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004848478	0	35	-1.0	-47.71	308.49	-0.60	-48.31
CC(C)=CCCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848479	0	43	-1.0	-46.20	351.12	2.97	-43.23
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004848480	0	38	-1.0	-48.67	323.73	2.43	-46.24
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004848481	0	40	-1.0	-45.43	338.04	2.61	-42.82
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004848482	0	36	-1.0	-45.81	310.55	-3.16	-48.97
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004848483	0	36	-1.0	-45.83	310.58	-3.16	-48.99
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848484	0	41	-1.0	-49.87	339.52	3.14	-46.73
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004848485	0	41	-1.0	-44.41	344.05	1.05	-43.36
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004848486	0	40	-1.0	-53.74	328.36	2.11	-51.63
CCSC(C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848487	0	40	-1.0	-48.58	341.14	2.13	-46.45
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848488	0	37	-1.0	-48.15	310.06	1.70	-46.45
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848489	0	42	-1.0	-45.41	344.83	2.33	-43.08
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848490	0	37	-1.0	-44.39	329.49	2.09	-42.30
CCC(CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C)OC	REAL250004848491	0	43	-1.0	-47.52	346.86	1.42	-46.10
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848492	0	43	-1.0	-48.61	350.53	3.01	-45.60
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004848493	0	39	-1.0	-50.36	322.29	0.19	-50.17
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004848494	0	41	-1.0	-47.11	332.15	2.67	-44.44
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004848495	0	39	-1.0	-46.91	328.81	1.38	-45.53
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004848496	0	40	-1.0	-40.19	335.63	1.64	-38.55
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004848497	0	40	-1.0	-47.73	331.15	2.16	-45.57
CCSCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848498	0	37	-1.0	-47.48	322.69	1.56	-45.92
CC1CCC(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)O1	REAL250004848499	0	41	-1.0	-51.22	335.55	1.49	-49.73
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004848500	0	41	-1.0	-47.82	331.76	2.92	-44.90
CCC=CC=CC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848501	0	41	-1.0	-48.71	348.01	3.05	-45.66
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004848502	0	41	-1.0	-46.99	334.20	2.75	-44.24
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004848503	0	42	-1.0	-47.04	349.25	2.70	-44.34
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004848504	0	37	-1.0	-47.88	317.03	-0.23	-48.11
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004848505	0	38	-1.0	-51.03	323.72	2.32	-48.71
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004848506	0	39	-1.0	-48.59	322.85	0.43	-48.16
C=CC1(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)CCC1	REAL250004848507	0	41	-1.0	-49.31	333.20	2.83	-46.48
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C[C@H]12	REAL250004848508	0	41	-1.0	-49.73	336.79	2.84	-46.89
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004848509	0	35	-1.0	-47.43	306.77	0.56	-46.87
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848510	0	37	-1.0	-48.96	311.11	0.20	-48.76
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004848511	0	41	-1.0	-48.08	331.18	2.77	-45.31
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004848512	0	34	-1.0	-45.72	301.68	1.17	-44.55
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004848513	0	34	-1.0	-45.74	301.68	1.17	-44.57
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)C[C@@H]12	REAL250004848514	0	41	-1.0	-50.23	338.10	2.88	-47.35
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004848515	0	37	-1.0	-53.26	316.50	1.39	-51.87
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004848516	0	40	-1.0	-45.75	330.60	2.30	-43.45
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004848517	0	39	-1.0	-45.96	322.44	0.03	-45.93
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)[C@H]1C	REAL250004848518	0	40	-1.0	-49.06	329.55	2.34	-46.72
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848519	0	41	-1.0	-47.13	328.82	0.18	-46.95
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004848520	0	37	-1.0	-45.83	315.70	1.93	-43.90
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004848521	0	42	-1.0	-46.01	343.70	2.33	-43.68
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004848522	0	36	-1.0	-51.59	313.14	2.10	-49.49
C#CCOCC(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848523	0	36	-1.0	-50.76	318.52	0.99	-49.77
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOC(C)(C)C	REAL250004848524	0	36	-1.0	-49.32	311.55	2.14	-47.18
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004848525	0	35	-1.0	-45.55	303.12	-3.04	-48.59
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004848526	0	41	-1.0	-48.58	340.17	2.96	-45.62
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCOC(C)(C)C)O1	REAL250004848527	0	36	-1.0	-48.08	314.92	-2.01	-50.09
O=C([N-]S(=O)(=O)CCC1CCCCC1)C1=CC=CN=C1	REAL250004848528	0	39	-1.0	-50.00	323.13	3.68	-46.32
O=C([N-]S(=O)(=O)CCC1CCCCC1)C1=CC=CO1	REAL250004848529	0	37	-1.0	-52.33	310.58	3.35	-48.98
O=C([N-]S(=O)(=O)CCC1CCCCC1)C1CC1	REAL250004848530	0	37	-1.0	-49.35	301.05	3.84	-45.51
O=C([N-]S(=O)(=O)CCC1CCCCC1)C1=CC=CC=C1	REAL250004848531	0	40	-1.0	-53.42	328.16	5.45	-47.97
CC(C)CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250004848532	0	42	-1.0	-47.45	328.75	4.38	-43.07
CCCCCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250004848533	0	45	-1.0	-47.74	355.02	5.38	-42.36
CC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCCC2)C=CO1	REAL250004848534	0	40	-1.0	-51.59	328.90	4.11	-47.48
O=C(CC1C=CCC1)[N-]S(=O)(=O)CCC1CCCCC1	REAL250004848535	0	44	-1.0	-50.00	345.89	5.55	-44.45
O=C([N-]S(=O)(=O)CCC1CCCCC1)C1=COC=C1	REAL250004848536	0	37	-1.0	-53.14	310.89	3.35	-49.79
O=C([N-]S(=O)(=O)CCC1CCCCC1)C1CCC1	REAL250004848537	0	40	-1.0	-49.34	317.25	4.34	-45.00
O=C([N-]S(=O)(=O)CCC1CCCCC1)C1CCCC1	REAL250004848538	0	43	-1.0	-49.43	333.58	4.92	-44.51
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250004848539	0	45	-1.0	-46.18	343.72	4.84	-41.34
CCOCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250004848540	0	40	-1.0	-50.63	325.10	3.27	-47.36
CC(C)=CC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250004848541	0	40	-1.0	-49.97	320.00	4.31	-45.66
CC(C)CCC(=O)[N-]S(=O)(=O)CCC1CCCCC1	REAL250004848542	0	45	-1.0	-48.03	351.08	5.11	-42.92
CN1C=C(C(=O)[N-]S(=O)(=O)CCC2CCCCC2)C=N1	REAL250004848543	0	40	-1.0	-51.67	332.56	3.14	-48.53
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CCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848694	0	25	-1.0	-52.62	267.46	0.68	-51.94
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CC(C)CCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848696	0	30	-1.0	-50.43	293.44	2.40	-48.03
CSC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848697	0	25	-1.0	-52.66	274.49	1.35	-51.31
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CC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848706	0	24	-1.0	-50.53	253.43	1.01	-49.52
CCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848707	0	27	-1.0	-50.05	275.88	1.88	-48.17
CCCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848708	0	24	-1.0	-49.94	254.38	1.10	-48.84
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COC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848710	0	25	-1.0	-53.21	265.82	0.44	-52.77
COC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848711	0	25	-1.0	-53.21	265.82	0.44	-52.77
CC(C)OCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848712	0	28	-1.0	-52.93	287.73	1.42	-51.51
CCCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848713	0	28	-1.0	-52.43	288.95	1.49	-50.94
CCC(OC)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848714	0	28	-1.0	-53.53	282.49	1.11	-52.42
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848715	0	30	-1.0	-52.20	287.54	2.03	-50.17
COC(C)CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848716	0	28	-1.0	-52.37	285.69	0.96	-51.41
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COCC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848719	0	28	-1.0	-48.29	286.26	0.11	-48.18
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CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848723	0	30	-1.0	-50.44	287.45	2.21	-48.23
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848724	0	28	-1.0	-54.75	279.33	0.88	-53.87
CCCC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848725	0	30	-1.0	-51.23	293.05	2.40	-48.83
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CCC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)CC1	REAL250004848729	0	28	-1.0	-53.74	285.73	2.31	-51.43
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CC(C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1)C1CC1	REAL250004848731	0	28	-1.0	-50.84	283.37	2.48	-48.36
CCOCCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848732	0	28	-1.0	-47.94	288.41	0.38	-47.56
CC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)CCC1	REAL250004848733	0	28	-1.0	-52.92	278.13	2.17	-50.75
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CC1CC(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)C1	REAL250004848738	0	28	-1.0	-51.72	279.35	2.22	-49.50
CC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)CC1	REAL250004848739	0	25	-1.0	-52.46	263.10	1.80	-50.66
CSC=CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848740	0	23	-1.0	-51.36	268.54	1.26	-50.10
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848741	0	28	-1.0	-51.23	277.93	2.42	-48.81
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848742	0	28	-1.0	-51.96	280.00	2.33	-49.63
CC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)COC1	REAL250004848743	0	26	-1.0	-48.31	270.13	-0.53	-48.84
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848744	0	25	-1.0	-47.89	271.25	-1.97	-49.86
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848745	0	26	-1.0	-51.49	281.66	2.40	-49.09
CC1(CC(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)CC1	REAL250004848746	0	28	-1.0	-50.61	283.88	2.36	-48.25
CCC(C)CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848747	0	30	-1.0	-50.12	289.33	2.37	-47.75
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848748	0	25	-1.0	-52.42	264.78	1.79	-50.63
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848749	0	27	-1.0	-48.50	275.36	1.74	-46.76
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CCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848752	0	21	-1.0	-49.91	232.88	0.34	-49.57
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848753	0	28	-1.0	-54.13	284.28	2.41	-51.72
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848754	0	28	-1.0	-52.28	286.18	2.56	-49.72
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848755	0	28	-1.0	-52.19	283.89	2.42	-49.77
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CCC1CC1C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848757	0	28	-1.0	-51.94	280.70	2.56	-49.38
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CC1CC1CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848759	0	28	-1.0	-50.85	283.15	2.51	-48.34
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CC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)CC1F	REAL250004848761	0	25	-1.0	-56.69	267.79	1.91	-54.78
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COC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)CC1	REAL250004848763	0	26	-1.0	-50.61	273.73	0.31	-50.30
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CC(CF)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848766	0	24	-1.0	-45.69	259.22	1.12	-44.57
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CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848771	0	27	-1.0	-46.31	278.31	1.63	-44.68
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NC(=O)CCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848778	0	25	-1.0	-50.59	270.56	-2.83	-53.42
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C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848781	0	25	-1.0	-52.42	264.78	1.79	-50.63
CCSCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848782	0	25	-1.0	-51.29	277.41	1.66	-49.63
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848783	0	25	-1.0	-53.21	265.82	0.44	-52.77
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=C(Cl)C=CS2)[C@H]1C	REAL250004848784	0	28	-1.0	-51.49	276.13	2.26	-49.23
C#CCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848785	0	24	-1.0	-54.92	273.24	1.22	-53.70
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CS1	REAL250004848786	0	24	-1.0	-51.98	263.03	2.42	-49.56
O=C([N-]S(=O)(=O)C1=C(Cl)C=CS1)[C@H]1CC(=O)N1	REAL250004848787	0	23	-1.0	-50.21	257.34	-3.30	-53.51
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCOCC1	REAL250004848788	0	41	-1.0	-49.12	328.17	2.62	-46.50
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC2CCC1C2	REAL250004848789	0	44	-1.0	-51.10	340.06	5.29	-45.81
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CC=C(F)C=C1	REAL250004848790	0	37	-1.0	-47.43	318.98	4.96	-42.47
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CC=CN=C1	REAL250004848791	0	36	-1.0	-50.18	306.64	3.09	-47.09
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CC=CO1	REAL250004848792	0	34	-1.0	-52.39	294.09	2.77	-49.62
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848793	0	38	-1.0	-52.28	326.62	4.14	-48.14
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CC=CC=C1F	REAL250004848794	0	37	-1.0	-57.64	316.23	4.92	-52.72
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CC=CC=C1	REAL250004848795	0	37	-1.0	-53.47	311.67	4.86	-48.61
CC(C)CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848796	0	39	-1.0	-47.31	313.16	3.83	-43.48
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCCCC1	REAL250004848797	0	43	-1.0	-49.45	337.12	5.04	-44.41
CCCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848798	0	42	-1.0	-47.67	339.44	4.82	-42.85
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CSC=C1	REAL250004848799	0	34	-1.0	-52.04	303.74	3.77	-48.27
CC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C=CO1	REAL250004848800	0	37	-1.0	-51.48	313.32	3.55	-47.93
O=C(CC1C=CCC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848801	0	41	-1.0	-50.07	329.40	4.97	-45.10
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=COC=C1	REAL250004848802	0	34	-1.0	-53.21	294.40	2.76	-50.45
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCC1	REAL250004848803	0	37	-1.0	-49.79	300.23	3.73	-46.06
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCCC1	REAL250004848804	0	40	-1.0	-49.49	317.81	4.35	-45.14
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848805	0	40	-1.0	-52.14	327.69	5.48	-46.66
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CC=CC(F)=C1	REAL250004848806	0	37	-1.0	-51.69	318.08	4.93	-46.76
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CC=CS1	REAL250004848807	0	34	-1.0	-51.43	302.86	3.79	-47.64
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848808	0	42	-1.0	-46.03	328.14	4.29	-41.74
CC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C=NN1C	REAL250004848809	0	40	-1.0	-52.26	331.60	3.00	-49.26
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=N1	REAL250004848810	0	39	-1.0	-56.54	329.12	3.58	-52.96
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=C1	REAL250004848811	0	40	-1.0	-54.24	333.08	5.53	-48.71
CCOCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848812	0	37	-1.0	-50.58	309.52	2.72	-47.86
CC(C)=CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848813	0	37	-1.0	-49.73	304.37	3.75	-45.98
CC(C)CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848814	0	42	-1.0	-47.88	335.50	4.56	-43.32
CN1C=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C=N1	REAL250004848815	0	37	-1.0	-51.83	316.08	2.56	-49.27
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC=CCC1	REAL250004848816	0	41	-1.0	-49.06	328.08	4.89	-44.17
CC1=CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=C(C)O1	REAL250004848817	0	40	-1.0	-52.11	334.31	4.35	-47.76
N#CCSCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848818	0	35	-1.0	-50.97	318.82	3.56	-47.41
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848819	0	38	-1.0	-54.06	315.74	4.71	-49.35
COC(=O)NCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848820	0	38	-1.0	-44.26	324.44	-0.41	-44.67
CSC(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848821	0	37	-1.0	-50.05	316.55	3.50	-46.55
CCSCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848822	0	40	-1.0	-45.73	341.14	4.62	-41.11
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)O1	REAL250004848823	0	40	-1.0	-52.98	337.49	4.37	-48.61
CCC1=NNC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=C1	REAL250004848824	0	40	-1.0	-47.01	336.18	2.49	-44.52
O=C([N-]S(=O)(=O)CCC1CCCC1)C1COCCO1	REAL250004848825	0	39	-1.0	-50.01	319.16	1.73	-48.28
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848826	0	39	-1.0	-45.91	329.05	4.18	-41.73
COCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848827	0	40	-1.0	-49.45	330.11	2.33	-47.12
CCOC(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848828	0	40	-1.0	-51.27	329.50	3.45	-47.82
CCOCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848829	0	43	-1.0	-49.43	351.97	3.30	-46.13
CC(C)OCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848830	0	43	-1.0	-46.20	350.74	3.28	-42.92
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848831	0	38	-1.0	-57.75	317.93	3.34	-54.41
O=C(COCC1CC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848832	0	41	-1.0	-51.28	340.29	4.26	-47.02
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C=C1	REAL250004848833	0	40	-1.0	-53.69	333.07	5.54	-48.15
O=C(CC1CCCC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848834	0	43	-1.0	-48.84	337.90	5.08	-43.76
CC1CC1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848835	0	37	-1.0	-49.86	306.83	3.95	-45.91
CCC(CC)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848836	0	42	-1.0	-48.00	329.75	5.03	-42.97
CCCCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848837	0	45	-1.0	-47.56	360.94	5.60	-41.96
CC(=O)NCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848838	0	40	-1.0	-55.12	335.45	0.82	-54.30
O=C(CC1CCCO1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848839	0	41	-1.0	-54.15	330.13	3.47	-50.68
CCOC1CC1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848840	0	41	-1.0	-47.90	340.12	3.15	-44.75
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848841	0	38	-1.0	-44.30	318.06	3.46	-40.84
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848842	0	40	-1.0	-46.37	334.18	1.01	-45.36
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)O1	REAL250004848843	0	37	-1.0	-53.17	316.00	3.59	-49.58
C=CCSCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848844	0	38	-1.0	-48.99	332.28	4.38	-44.61
CC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)OC=C1	REAL250004848845	0	37	-1.0	-52.72	311.98	3.41	-49.31
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)N1C	REAL250004848846	0	41	-1.0	-54.60	335.05	5.19	-49.41
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848847	0	40	-1.0	-47.92	337.10	4.40	-43.52
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848848	0	40	-1.0	-47.60	336.44	3.43	-44.17
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848849	0	40	-1.0	-57.03	331.21	2.51	-54.52
CC(C)SCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848850	0	40	-1.0	-49.38	337.74	4.45	-44.93
CSCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848851	0	34	-1.0	-48.79	298.00	2.92	-45.87
CCC(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848852	0	39	-1.0	-48.50	313.61	3.79	-44.71
CSCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848853	0	37	-1.0	-45.66	319.68	3.73	-41.93
CC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848854	0	39	-1.0	-48.74	315.37	3.70	-45.04
CCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848855	0	39	-1.0	-47.77	317.94	4.04	-43.73
O=C(CC1CC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848856	0	37	-1.0	-48.40	304.97	4.00	-44.40
CCCSCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848857	0	40	-1.0	-48.85	340.97	4.62	-44.23
CC(=CC(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CC1	REAL250004848858	0	41	-1.0	-50.11	331.63	5.16	-44.95
O=C(C=C1CCCC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848859	0	41	-1.0	-51.70	330.37	5.08	-46.62
COC(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848860	0	37	-1.0	-50.87	307.89	2.47	-48.40
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=C1	REAL250004848861	0	40	-1.0	-49.02	332.54	3.60	-45.42
CCOC(CC)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848862	0	43	-1.0	-50.32	350.77	4.28	-46.04
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848863	0	43	-1.0	-49.55	347.46	5.30	-44.25
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848864	0	36	-1.0	-63.10	316.47	-0.40	-63.50
COC(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848865	0	37	-1.0	-50.87	307.89	2.47	-48.40
CC(CC(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CC1	REAL250004848866	0	43	-1.0	-47.54	342.83	5.28	-42.26
CC(C)OCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848867	0	40	-1.0	-50.93	329.79	3.45	-47.48
C=CCCOCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848868	0	41	-1.0	-50.11	343.83	4.08	-46.03
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CNC(=O)C1	REAL250004848869	0	38	-1.0	-44.80	315.48	0.07	-44.73
CCCOCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848870	0	40	-1.0	-50.49	331.02	3.52	-46.97
COCCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848871	0	43	-1.0	-47.23	351.61	3.11	-44.12
CCC(OC)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848872	0	40	-1.0	-49.63	329.22	3.28	-46.35
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848873	0	37	-1.0	-47.86	311.51	3.06	-44.80
CN1C=C(CC(=O)[N-]S(=O)(=O)CCC2CCCC2)C=N1	REAL250004848874	0	40	-1.0	-51.12	337.77	3.27	-47.85
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848875	0	42	-1.0	-49.69	329.60	4.19	-45.50
COC(C)CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848876	0	40	-1.0	-49.58	327.75	3.04	-46.54
CCCC(C)CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848877	0	45	-1.0	-47.33	352.90	5.25	-42.08
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCCOC1	REAL250004848878	0	41	-1.0	-47.23	327.21	2.62	-44.61
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CSC=N1	REAL250004848879	0	33	-1.0	-54.78	297.38	1.68	-53.10
CCC=C(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848880	0	40	-1.0	-51.33	325.34	4.61	-46.72
CC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)N=CO1	REAL250004848881	0	36	-1.0	-53.21	308.49	0.10	-53.11
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCCC1	REAL250004848882	0	43	-1.0	-50.65	336.42	4.86	-45.79
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=COC=N1	REAL250004848883	0	33	-1.0	-53.23	288.92	-0.72	-53.95
O=C(CC1=CCCCC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848884	0	44	-1.0	-49.18	349.93	5.67	-43.51
COCC(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848885	0	40	-1.0	-46.14	328.32	2.25	-43.89
C=CCOCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848886	0	38	-1.0	-50.85	322.42	3.29	-47.56
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848887	0	40	-1.0	-52.95	335.11	3.16	-49.79
CCN1C=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C=N1	REAL250004848888	0	40	-1.0	-51.77	337.59	3.43	-48.34
CCCCOCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848889	0	43	-1.0	-50.29	352.51	4.30	-45.99
CSCC(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848890	0	40	-1.0	-46.10	338.09	4.29	-41.81
C=CCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848891	0	37	-1.0	-47.45	309.25	3.82	-43.63
O=C(CCC1CC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848892	0	40	-1.0	-48.11	327.15	4.79	-43.32
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848893	0	42	-1.0	-47.79	329.51	4.32	-43.47
CC(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C(C)(C)C	REAL250004848894	0	45	-1.0	-46.81	341.41	4.64	-42.17
COC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848895	0	40	-1.0	-52.29	321.39	2.91	-49.38
CCCC(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848896	0	42	-1.0	-48.74	335.11	4.55	-44.19
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848897	0	45	-1.0	-48.17	351.67	4.95	-43.22
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC=CC1	REAL250004848898	0	38	-1.0	-48.88	309.58	4.23	-44.65
O=C(CC1CCOC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848899	0	41	-1.0	-48.29	328.99	2.57	-45.72
CC(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C1=CC=CO1	REAL250004848900	0	40	-1.0	-51.68	334.89	4.66	-47.02
O=C(CC1CCC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848901	0	40	-1.0	-48.74	321.95	4.53	-44.21
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848902	0	45	-1.0	-46.25	342.36	4.77	-41.48
CCC=CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848903	0	37	-1.0	-50.18	309.62	3.87	-46.31
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848904	0	39	-1.0	-49.38	322.87	3.71	-45.67
CCC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250004848905	0	40	-1.0	-51.28	326.88	4.44	-46.84
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)O1	REAL250004848906	0	40	-1.0	-53.58	333.89	4.23	-49.35
O=C(CCC1CCC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848907	0	43	-1.0	-48.32	343.76	5.31	-43.01
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=COCC1	REAL250004848908	0	36	-1.0	-50.51	301.79	2.32	-48.19
CC(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CC1	REAL250004848909	0	40	-1.0	-49.14	324.79	4.59	-44.55
O=C(CCC1=COC=C1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848910	0	40	-1.0	-49.07	336.18	4.20	-44.87
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848911	0	39	-1.0	-55.04	323.54	3.59	-51.45
CCC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCC1	REAL250004848912	0	43	-1.0	-51.50	337.77	4.76	-46.74
CCOCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848913	0	40	-1.0	-45.89	330.47	2.53	-43.36
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCC1	REAL250004848914	0	40	-1.0	-50.58	319.29	4.30	-46.28
C=CCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848915	0	40	-1.0	-47.78	330.75	4.60	-43.18
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC12CCCC2	REAL250004848916	0	44	-1.0	-51.66	349.83	5.67	-45.99
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC(F)(F)C1	REAL250004848917	0	37	-1.0	-43.89	314.02	3.92	-39.97
CCCC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250004848918	0	43	-1.0	-51.75	348.43	5.20	-46.55
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CCCC1	REAL250004848919	0	38	-1.0	-52.15	312.09	4.37	-47.78
CN1C=CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=C1	REAL250004848920	0	38	-1.0	-57.71	321.75	4.42	-53.29
O=C(C=C1CCC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848921	0	38	-1.0	-51.58	314.12	4.49	-47.09
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCCO1	REAL250004848922	0	41	-1.0	-51.45	329.66	2.65	-48.80
CCC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)COC1	REAL250004848923	0	41	-1.0	-50.26	329.24	2.37	-47.89
COCC(C)CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848924	0	43	-1.0	-48.63	346.11	2.94	-45.69
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848925	0	39	-1.0	-49.09	328.88	3.66	-45.43
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848926	0	39	-1.0	-49.62	322.91	3.67	-45.95
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848927	0	43	-1.0	-50.41	338.23	4.99	-45.42
CC=C(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848928	0	37	-1.0	-51.32	305.37	3.87	-47.45
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC12CCC2	REAL250004848929	0	41	-1.0	-50.75	331.86	5.17	-45.58
CCC(CC)CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848930	0	45	-1.0	-48.09	349.43	5.09	-43.00
CCC(=CC(=O)[N-]S(=O)(=O)CCC1CCCC1)CC	REAL250004848931	0	43	-1.0	-49.19	344.71	5.22	-43.97
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=C1	REAL250004848932	0	39	-1.0	-50.61	328.09	3.73	-46.88
CC1CCC(=CC(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250004848933	0	44	-1.0	-51.13	349.35	5.67	-45.46
CC(C)C1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250004848934	0	43	-1.0	-51.76	339.88	4.82	-46.94
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCSC1	REAL250004848935	0	38	-1.0	-44.71	318.82	4.04	-40.67
CC1CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250004848936	0	40	-1.0	-49.72	321.76	4.40	-45.32
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250004848937	0	37	-1.0	-50.21	304.25	3.93	-46.28
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=C1	REAL250004848938	0	40	-1.0	-54.21	337.11	4.26	-49.95
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848939	0	44	-1.0	-47.80	359.14	6.01	-41.79
CSC=CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848940	0	35	-1.0	-49.09	310.60	3.40	-45.69
O=C([N-]S(=O)(=O)CCC1CCCC1)C(C1CC1)C1CC1	REAL250004848941	0	44	-1.0	-49.27	353.04	6.49	-42.78
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848942	0	40	-1.0	-49.26	321.75	4.43	-44.83
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)N=C1	REAL250004848943	0	39	-1.0	-55.81	328.95	3.61	-52.20
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC2CCCC2)O1	REAL250004848944	0	40	-1.0	-51.50	336.71	4.40	-47.10
COCC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848945	0	43	-1.0	-46.77	346.97	2.90	-43.87
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848946	0	37	-1.0	-50.28	314.80	3.58	-46.70
CSC(C)CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848947	0	40	-1.0	-49.78	335.50	4.28	-45.50
CCC(SC)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848948	0	40	-1.0	-46.54	336.83	4.37	-42.17
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCCCO1	REAL250004848949	0	41	-1.0	-52.74	328.28	3.73	-49.01
CC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCC1	REAL250004848950	0	41	-1.0	-52.28	330.32	5.04	-47.24
CCC(C)OCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848951	0	43	-1.0	-51.18	350.56	4.26	-46.92
CC1(C)CC1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848952	0	40	-1.0	-49.43	321.15	4.40	-45.03
O=C([N-]S(=O)(=O)CCC1CCCC1)C12CCC(CC1)C2	REAL250004848953	0	44	-1.0	-52.01	342.56	5.26	-46.75
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)COC1	REAL250004848954	0	38	-1.0	-51.39	311.00	1.57	-49.82
CC1CCCC1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848955	0	43	-1.0	-50.44	337.84	4.95	-45.49
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848956	0	43	-1.0	-51.45	343.82	3.84	-47.61
C#CCCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848957	0	41	-1.0	-47.60	345.22	5.34	-42.26
COCC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250004848958	0	41	-1.0	-53.24	335.11	3.69	-49.55
CC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)OC=N1	REAL250004848959	0	36	-1.0	-49.50	306.77	0.04	-49.46
CC(C(=O)[N-]S(=O)(=O)CCC1CCCC1)=C1CCCC1	REAL250004848960	0	44	-1.0	-52.41	346.88	5.82	-46.59
C#CCOCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848961	0	39	-1.0	-46.60	336.25	3.08	-43.52
CC1CCC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250004848962	0	43	-1.0	-49.77	338.73	4.97	-44.80
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CC=[N+]([O-])C=C1	REAL250004848963	0	37	-1.0	-48.43	319.09	3.47	-44.96
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CN=CN=C1	REAL250004848964	0	35	-1.0	-45.17	301.57	2.88	-42.29
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848965	0	45	-1.0	-50.42	345.53	4.66	-45.76
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CCOCC1	REAL250004848966	0	39	-1.0	-50.78	319.64	2.68	-48.10
CC#CCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848967	0	41	-1.0	-50.25	345.55	5.52	-44.73
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCOC1	REAL250004848968	0	41	-1.0	-46.72	327.51	2.26	-44.46
O=C([N-]S(=O)(=O)CCC1CCCC1)C1C=CCCC1	REAL250004848969	0	41	-1.0	-49.57	327.65	4.91	-44.66
COC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCC1	REAL250004848970	0	41	-1.0	-49.07	329.42	2.55	-46.52
CC(=O)NCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848971	0	37	-1.0	-45.71	313.62	0.17	-45.54
C#CCCCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848972	0	44	-1.0	-49.29	366.72	6.12	-43.17
COC(C)CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848973	0	43	-1.0	-49.08	349.65	3.11	-45.97
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848974	0	45	-1.0	-48.01	347.52	4.95	-43.06
C=CCC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCC1	REAL250004848975	0	44	-1.0	-49.86	349.53	6.00	-43.86
C#CCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848976	0	38	-1.0	-49.35	323.72	4.56	-44.79
CC1(CC(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250004848977	0	40	-1.0	-47.98	324.96	4.46	-43.52
CCC(C)CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848978	0	42	-1.0	-47.47	331.40	4.49	-42.98
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848979	0	37	-1.0	-50.11	305.93	3.92	-46.19
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848980	0	39	-1.0	-52.74	330.00	3.88	-48.86
CC1=CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=CO1	REAL250004848981	0	37	-1.0	-53.54	316.31	3.59	-49.95
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848982	0	37	-1.0	-55.89	313.11	1.90	-53.99
CC1CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CO1	REAL250004848983	0	41	-1.0	-49.00	330.11	2.60	-46.40
CC(C)C(F)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848984	0	39	-1.0	-45.85	317.42	3.86	-41.99
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848985	0	40	-1.0	-48.53	332.41	3.87	-44.66
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CCCCCC1	REAL250004848986	0	44	-1.0	-52.68	342.62	5.66	-47.02
O=C(CC1=COC=C1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848987	0	37	-1.0	-49.54	314.78	3.41	-46.13
COC(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C(C)C	REAL250004848988	0	43	-1.0	-49.36	343.42	4.51	-44.85
O=C([N-]S(=O)(=O)CCC1CCCC1)C1(F)CCCC1	REAL250004848989	0	40	-1.0	-48.51	323.23	4.34	-44.17
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848990	0	37	-1.0	-50.13	305.93	3.92	-46.21
O=C(CC1C=CCCC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848991	0	44	-1.0	-50.44	346.17	5.59	-44.85
CC(=O)CCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848992	0	41	-1.0	-56.88	341.03	3.96	-52.92
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CC=NC=N1	REAL250004848993	0	35	-1.0	-49.41	303.41	2.80	-46.61
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCC(F)C1	REAL250004848994	0	40	-1.0	-51.28	324.09	4.44	-46.84
O=C([N-]S(=O)(=O)CCC1CCCC1)C1(F)CCC1	REAL250004848995	0	37	-1.0	-47.74	307.19	3.79	-43.95
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@H]1C[C@@H]1C(F)F	REAL250004848996	0	37	-1.0	-48.81	317.17	4.14	-44.67
CCCCC(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848997	0	45	-1.0	-48.61	356.61	5.33	-43.28
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848998	0	36	-1.0	-44.32	305.62	1.62	-42.70
COC(C)(C)CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004848999	0	43	-1.0	-50.71	337.50	3.59	-47.12
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=NC=CS1	REAL250004849000	0	33	-1.0	-50.91	298.11	1.81	-49.10
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849001	0	40	-1.0	-39.77	327.42	3.91	-35.86
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849002	0	43	-1.0	-52.87	339.93	3.56	-49.31
CCC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C=CO1	REAL250004849003	0	40	-1.0	-52.20	333.89	4.30	-47.90
CC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C=CN1C	REAL250004849004	0	41	-1.0	-58.16	336.87	4.84	-53.32
O=C(CCC(F)F)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849005	0	36	-1.0	-46.81	309.10	3.53	-43.28
CC=C(CC)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849006	0	40	-1.0	-51.65	326.35	4.56	-47.09
O=C(CC1OCCO1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849007	0	39	-1.0	-50.71	322.07	1.93	-48.78
COC(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CC1	REAL250004849008	0	41	-1.0	-52.03	334.29	4.01	-48.02
CC1=CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=CC=N1	REAL250004849009	0	39	-1.0	-49.51	328.44	3.70	-45.81
CC(C)(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C(F)F	REAL250004849010	0	39	-1.0	-45.05	325.00	3.89	-41.16
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849011	0	41	-1.0	-48.31	328.77	2.58	-45.73
CSC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250004849012	0	38	-1.0	-48.44	329.04	4.31	-44.13
CCC(C)CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849013	0	45	-1.0	-47.90	353.73	5.21	-42.69
CC1(C)CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250004849014	0	43	-1.0	-49.63	335.85	4.73	-44.90
CC1=COC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=C1C	REAL250004849015	0	40	-1.0	-53.10	333.36	4.08	-49.02
O=C(COC(F)F)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849016	0	34	-1.0	-48.28	299.26	2.11	-46.17
CN1N=CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=N1	REAL250004849017	0	36	-1.0	-50.96	310.42	0.90	-50.06
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849018	0	40	-1.0	-53.97	338.27	4.20	-49.77
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC=CCC1	REAL250004849019	0	44	-1.0	-49.12	344.43	5.26	-43.86
O=C(CC1CCC2CC21)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849020	0	44	-1.0	-48.69	345.64	5.74	-42.95
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849021	0	40	-1.0	-50.31	327.34	4.68	-45.63
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC1(F)F	REAL250004849022	0	34	-1.0	-47.37	297.55	3.40	-43.97
CC(C)CCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849023	0	45	-1.0	-47.85	357.01	5.33	-42.52
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=NSC=C1	REAL250004849024	0	33	-1.0	-52.81	297.56	2.25	-50.56
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849025	0	39	-1.0	-53.32	335.29	4.00	-49.32
CCC(C)=CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849026	0	40	-1.0	-49.64	325.97	4.52	-45.12
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849027	0	40	-1.0	-48.54	324.13	4.10	-44.44
O=C(CSC1CC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849028	0	38	-1.0	-49.41	329.15	4.59	-44.82
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@H]1C[C@@H]1C1CC1	REAL250004849029	0	41	-1.0	-50.69	338.23	5.49	-45.20
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849030	0	43	-1.0	-49.40	344.53	4.79	-44.61
CCC1CC1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849031	0	40	-1.0	-50.31	327.33	4.68	-45.63
CC(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C(C)(F)F	REAL250004849032	0	39	-1.0	-53.66	323.04	3.92	-49.74
N#CCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849033	0	37	-1.0	-51.41	317.29	3.78	-47.63
N#CC1(CC(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250004849034	0	38	-1.0	-56.09	322.02	4.05	-52.04
CCCC(OC)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849035	0	43	-1.0	-49.74	350.72	4.06	-45.68
CN1C=CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=N1	REAL250004849036	0	37	-1.0	-59.33	315.53	2.53	-56.80
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849037	0	43	-1.0	-50.19	348.83	5.46	-44.73
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CN=CS1	REAL250004849038	0	33	-1.0	-49.74	297.82	1.92	-47.82
O=C(CCCC1CC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849039	0	43	-1.0	-48.13	348.65	5.57	-42.56
CC1CC1CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849040	0	40	-1.0	-48.72	326.35	4.67	-44.05
CN1C=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)N=N1	REAL250004849041	0	36	-1.0	-53.32	311.03	1.05	-52.27
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849042	0	37	-1.0	-51.92	311.71	4.41	-47.51
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849043	0	41	-1.0	-47.92	338.83	4.79	-43.13
O=C([N-]S(=O)(=O)CCC1CCCC1)C1(F)CCOC1	REAL250004849044	0	38	-1.0	-45.04	315.03	1.80	-43.24
O=C([N-]S(=O)(=O)CCC1CCCC1)C1(CCF)CC1	REAL250004849045	0	40	-1.0	-48.28	333.53	4.58	-43.70
CC(C)(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CC1	REAL250004849046	0	43	-1.0	-50.35	338.00	4.91	-45.44
CC1CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250004849047	0	44	-1.0	-52.03	348.25	5.67	-46.36
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)N=N1	REAL250004849048	0	38	-1.0	-53.99	324.19	2.47	-51.52
CC(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C1CCC1	REAL250004849049	0	43	-1.0	-49.57	341.24	5.07	-44.50
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849050	0	40	-1.0	-59.54	333.98	3.17	-56.37
CC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)N(C)N=C1	REAL250004849051	0	40	-1.0	-48.34	328.98	3.66	-44.68
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004849052	0	36	-1.0	-44.07	313.51	3.60	-40.47
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC2C=CC1C2	REAL250004849053	0	42	-1.0	-50.30	332.47	5.20	-45.10
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCC2CC2C1	REAL250004849054	0	44	-1.0	-49.27	344.24	5.68	-43.59
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC12CC2	REAL250004849055	0	38	-1.0	-50.62	317.00	4.72	-45.90
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1(F)F	REAL250004849056	0	37	-1.0	-49.08	315.16	4.10	-44.98
O=C([N-]S(=O)(=O)CCC1CCCC1)C(F)=C1CCC1	REAL250004849057	0	38	-1.0	-49.60	319.52	4.52	-45.08
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1F	REAL250004849058	0	37	-1.0	-54.10	309.85	4.06	-50.04
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849059	0	43	-1.0	-47.99	340.49	4.63	-43.36
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC2(CCC2)C1	REAL250004849060	0	44	-1.0	-49.85	349.62	5.60	-44.25
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=N1	REAL250004849061	0	40	-1.0	-59.59	336.84	3.38	-56.21
O=C([N-]S(=O)(=O)CCC1CCCC1)C1(F)CC1	REAL250004849062	0	34	-1.0	-47.40	291.22	3.31	-44.09
O=C(C=CC1CCCC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849063	0	44	-1.0	-50.74	352.94	5.73	-45.01
COC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250004849064	0	38	-1.0	-48.14	314.65	2.48	-45.66
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCC(=O)C1	REAL250004849065	0	39	-1.0	-46.18	321.06	3.44	-42.74
CN1C=CC(CC(=O)[N-]S(=O)(=O)CCC2CCCC2)=N1	REAL250004849066	0	40	-1.0	-58.04	336.08	3.21	-54.83
O=C([N-]S(=O)(=O)CCC1CCCC1)C1(CF)CCC1	REAL250004849067	0	40	-1.0	-45.52	324.57	4.37	-41.15
N#CCCCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849068	0	40	-1.0	-48.24	338.79	4.56	-43.68
O=C([N-]S(=O)(=O)CCC1CCCC1)C1(CF)CC1	REAL250004849069	0	37	-1.0	-52.65	308.44	4.33	-48.32
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1C[C@H]1C1CCC1	REAL250004849070	0	44	-1.0	-51.07	354.24	6.00	-45.07
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@]12C[C@H]1COC2	REAL250004849071	0	39	-1.0	-51.62	320.91	2.46	-49.16
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849072	0	45	-1.0	-49.90	351.09	4.95	-44.95
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC2CC2C1	REAL250004849073	0	41	-1.0	-49.15	326.46	5.01	-44.14
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCCC2CC21	REAL250004849074	0	44	-1.0	-49.86	343.29	5.57	-44.29
CC1=C(CC(=O)[N-]S(=O)(=O)CCC2CCCC2)OC=C1	REAL250004849075	0	40	-1.0	-51.10	335.34	4.22	-46.88
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849076	0	43	-1.0	-49.17	336.52	4.79	-44.38
O=C(COCC(F)F)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849077	0	37	-1.0	-56.16	322.53	3.02	-53.14
CCCC=CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849078	0	40	-1.0	-49.97	331.11	4.65	-45.32
CC1=COC=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849079	0	37	-1.0	-53.08	313.27	3.42	-49.66
COCC(OC)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849080	0	41	-1.0	-49.18	338.39	1.91	-47.27
COC1CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250004849081	0	41	-1.0	-48.87	334.14	2.73	-46.14
CC(CF)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849082	0	36	-1.0	-43.13	301.28	3.27	-39.86
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1COC(=O)N1	REAL250004849083	0	36	-1.0	-47.68	306.50	-0.94	-48.62
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849084	0	40	-1.0	-48.64	335.96	5.02	-43.62
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849084	1	41	0.0	-44.11	338.33	5.50	-38.61
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004849085	0	39	-1.0	-48.70	320.46	2.58	-46.12
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004849086	0	41	-1.0	-49.62	328.33	5.09	-44.53
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC2(CC2)C1	REAL250004849087	0	41	-1.0	-49.20	334.03	5.17	-44.03
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849088	0	40	-1.0	-52.26	336.02	3.37	-48.89
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849089	0	36	-1.0	-46.83	308.15	2.78	-44.05
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@H]1CCC(=O)O1	REAL250004849090	0	37	-1.0	-53.61	312.53	3.70	-49.91
O=C([N-]S(=O)(=O)CCC1CCCC1)C12CC1CCCC2	REAL250004849091	0	44	-1.0	-52.38	343.63	5.57	-46.81
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849092	0	43	-1.0	-52.76	343.25	3.83	-48.93
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC(C2CC2)C1	REAL250004849093	0	44	-1.0	-50.87	352.81	5.90	-44.97
CC1C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1C1CC1	REAL250004849094	0	44	-1.0	-49.53	352.68	6.01	-43.52
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCCC12CC2	REAL250004849095	0	44	-1.0	-51.31	347.67	5.52	-45.79
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CC=CN=N1	REAL250004849096	0	35	-1.0	-53.56	302.54	1.86	-51.70
COCC=CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849097	0	38	-1.0	-51.22	321.88	2.15	-49.07
N#CC1=CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=CO1	REAL250004849098	0	35	-1.0	-46.01	315.21	3.29	-42.72
CC1=CON=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849099	0	36	-1.0	-54.12	308.30	2.69	-51.43
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849100	0	44	-1.0	-50.91	354.55	5.98	-44.93
CN1N=NC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=N1	REAL250004849101	0	35	-1.0	-52.51	305.34	0.44	-52.07
CC1=COC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=C1	REAL250004849102	0	37	-1.0	-52.79	315.98	3.46	-49.33
CC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)NC=N1	REAL250004849103	0	37	-1.0	-50.46	310.79	2.78	-47.68
CCCC(CC)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849104	0	45	-1.0	-47.91	350.96	5.83	-42.08
O=C([N-]S(=O)(=O)CCC1CCCC1)C1C2(CC2)C12CC2	REAL250004849105	0	42	-1.0	-52.22	349.50	6.20	-46.02
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCC=CCC1	REAL250004849106	0	44	-1.0	-48.99	342.22	5.50	-43.49
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849107	0	44	-1.0	-48.84	358.57	6.27	-42.57
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849108	0	43	-1.0	-45.66	336.79	4.69	-40.97
O=C(COC1CC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849109	0	38	-1.0	-51.55	319.88	3.50	-48.05
CC1COC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250004849110	0	41	-1.0	-52.93	330.84	3.54	-49.39
C=C1CCC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250004849111	0	44	-1.0	-49.05	348.58	5.44	-43.61
O=C([N-]S(=O)(=O)CCC1CCCC1)C1(C2CC2)CCC1	REAL250004849112	0	44	-1.0	-50.63	344.23	5.70	-44.93
O=C([N-]S(=O)(=O)CCC1CCCC1)C1(C2CC2)CC1	REAL250004849113	0	41	-1.0	-50.29	328.72	5.40	-44.89
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849114	0	44	-1.0	-50.21	346.35	5.40	-44.81
C#CCSCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849115	0	36	-1.0	-50.23	325.24	4.34	-45.89
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=NC=CC=N1	REAL250004849116	0	35	-1.0	-59.00	304.05	2.20	-56.80
O=C([N-]S(=O)(=O)CCC1CCCC1)C1C2CCC(=O)C21	REAL250004849117	0	40	-1.0	-47.47	322.33	4.02	-43.45
O=C(CC1=CON=C1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849118	0	36	-1.0	-47.32	309.03	2.85	-44.47
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@]12C[C@H]1CCC2	REAL250004849119	0	41	-1.0	-52.30	330.01	5.04	-47.26
O=C(CC1CC=CCC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849120	0	44	-1.0	-48.94	346.01	5.60	-43.34
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C=CCC1	REAL250004849121	0	41	-1.0	-50.19	329.43	4.77	-45.42
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849122	0	43	-1.0	-46.62	346.49	5.06	-41.56
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CC=C(F)O1	REAL250004849123	0	34	-1.0	-46.16	300.52	2.88	-43.28
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC=CC1	REAL250004849124	0	41	-1.0	-49.32	329.20	4.75	-44.57
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849125	0	40	-1.0	-48.78	334.55	0.81	-47.97
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC2CCCC21	REAL250004849126	0	44	-1.0	-49.79	338.59	5.44	-44.35
CC1(CCC(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250004849127	0	43	-1.0	-48.35	343.49	5.15	-43.20
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CCC1F	REAL250004849128	0	37	-1.0	-53.49	304.71	3.81	-49.68
COC1(CC(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250004849129	0	41	-1.0	-52.24	334.69	3.94	-48.30
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1C[C@H]1CF	REAL250004849130	0	37	-1.0	-52.18	312.62	4.07	-48.11
CC(C)(CF)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849131	0	39	-1.0	-43.64	320.37	3.79	-39.85
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC=CCO1	REAL250004849132	0	39	-1.0	-52.14	320.10	3.61	-48.53
O=C(CC1CC(F)C1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849133	0	40	-1.0	-50.97	328.47	4.61	-46.36
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849134	0	43	-1.0	-47.88	352.36	5.27	-42.61
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849135	0	35	-1.0	-44.20	305.96	3.69	-40.51
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)CCC1CCCC1	REAL250004849136	0	38	-1.0	-49.85	325.54	3.67	-46.18
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849137	0	35	-1.0	-56.66	302.04	3.54	-53.12
C=C(C)CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849138	0	40	-1.0	-47.58	330.60	4.48	-43.10
CCC(C(=O)[N-]S(=O)(=O)CCC1CCCC1)C(C)C	REAL250004849139	0	45	-1.0	-48.37	344.77	5.39	-42.98
CC(=CC(=O)[N-]S(=O)(=O)CCC1CCCC1)C(C)C	REAL250004849140	0	43	-1.0	-49.74	342.51	5.00	-44.74
CC(C(=O)[N-]S(=O)(=O)CCC1CCCC1)=C1CC1	REAL250004849141	0	38	-1.0	-51.81	319.84	4.84	-46.97
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC(F)C1	REAL250004849142	0	37	-1.0	-49.82	307.41	3.85	-45.97
CCC(F)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849143	0	36	-1.0	-46.75	302.91	3.31	-43.44
CC1CC(C)(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250004849144	0	43	-1.0	-50.92	334.76	4.72	-46.20
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849145	0	41	-1.0	-58.43	338.78	4.08	-54.35
C#CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCCC1	REAL250004849146	0	42	-1.0	-51.16	342.22	5.26	-45.90
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC(C#N)C1	REAL250004849147	0	41	-1.0	-46.48	335.82	4.36	-42.12
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849148	0	40	-1.0	-49.43	334.31	2.96	-46.47
CC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCO1	REAL250004849149	0	39	-1.0	-50.00	318.70	3.10	-46.90
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849150	0	41	-1.0	-54.48	336.64	5.69	-48.79
NC(=O)CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849151	0	37	-1.0	-48.40	312.62	-0.68	-49.08
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC1F	REAL250004849152	0	34	-1.0	-53.55	290.75	3.31	-50.24
O=C(CN1N=CN=N1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849153	0	35	-1.0	-49.31	305.27	1.66	-47.65
CC(C)=CCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849154	0	43	-1.0	-47.91	348.62	5.26	-42.65
O=C(C=CC1CC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849155	0	38	-1.0	-50.72	319.60	4.65	-46.07
O=C([N-]S(=O)(=O)CCC1CCCC1)C(F)CC1CC1	REAL250004849156	0	40	-1.0	-47.31	333.91	4.83	-42.48
O=C([N-]S(=O)(=O)CCC1CCCC1)C1COC(=O)N1	REAL250004849157	0	36	-1.0	-47.61	306.42	-0.92	-48.53
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@H]1COC(=O)N1	REAL250004849158	0	36	-1.0	-47.68	306.47	-0.92	-48.60
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849159	0	41	-1.0	-52.00	335.38	5.37	-46.63
O=C(CCOC1CC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849160	0	41	-1.0	-46.20	339.93	3.28	-42.92
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC(F)C1	REAL250004849161	0	40	-1.0	-46.73	323.85	4.31	-42.42
CCSC(C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849162	0	40	-1.0	-50.33	337.92	4.39	-45.94
CC(CC(=O)[N-]S(=O)(=O)CCC1CCCC1)C(F)F	REAL250004849163	0	39	-1.0	-45.57	324.12	4.05	-41.52
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849164	0	37	-1.0	-50.11	305.93	3.92	-46.19
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849165	0	42	-1.0	-47.15	341.61	4.59	-42.56
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849166	0	37	-1.0	-45.92	326.27	4.35	-41.57
CCC(CC(=O)[N-]S(=O)(=O)CCC1CCCC1)OC	REAL250004849167	0	43	-1.0	-49.14	343.65	3.68	-45.46
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849168	0	43	-1.0	-50.45	346.89	5.27	-45.18
O=C([N-]S(=O)(=O)CCC1CCCC1)C12CC(C1)CO2	REAL250004849169	0	39	-1.0	-52.17	318.19	2.42	-49.75
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1CC=CCC1	REAL250004849170	0	41	-1.0	-48.80	328.89	4.93	-43.87
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849171	0	39	-1.0	-48.66	324.68	3.61	-45.05
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849172	0	38	-1.0	-47.17	323.68	3.45	-43.72
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849173	0	40	-1.0	-41.51	332.41	3.89	-37.62
CC1(F)CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C1	REAL250004849174	0	40	-1.0	-49.75	327.03	4.39	-45.36
CCSCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849175	0	37	-1.0	-49.19	319.47	3.82	-45.37
CC1CCC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)O1	REAL250004849176	0	41	-1.0	-53.56	331.38	3.73	-49.83
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849177	0	41	-1.0	-45.52	339.94	4.61	-40.91
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849178	0	44	-1.0	-48.93	345.89	5.61	-43.32
CC1=CCC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC1	REAL250004849179	0	44	-1.0	-49.22	348.89	5.52	-43.70
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849180	0	41	-1.0	-49.63	327.81	5.13	-44.50
CCC=CC=CC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849181	0	41	-1.0	-50.48	344.79	5.31	-45.17
O=C(CC1CC=CC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849182	0	41	-1.0	-48.73	330.99	5.01	-43.72
O=C(CCCCCF)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849183	0	42	-1.0	-48.79	346.03	4.96	-43.83
O=C([N-]S(=O)(=O)CCC1CCCC1)C1CC(=O)CO1	REAL250004849184	0	37	-1.0	-49.76	312.91	2.00	-47.76
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@]12C[C@H]1[C@H](F)C2	REAL250004849185	0	38	-1.0	-53.16	319.59	4.54	-48.62
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849186	0	44	-1.0	-49.06	347.81	5.83	-43.23
O=C([N-]S(=O)(=O)CCC1CCCC1)C1=CCCOC1	REAL250004849187	0	39	-1.0	-50.52	318.73	2.65	-47.87
C=CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CCC1	REAL250004849188	0	41	-1.0	-51.20	329.08	5.05	-46.15
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCC3CCCC3)C[C@H]12	REAL250004849189	0	41	-1.0	-51.78	332.67	5.07	-46.71
O=C([N-]S(=O)(=O)CCC1CCCC1)C1COC(=O)O1	REAL250004849190	0	35	-1.0	-49.44	302.65	2.78	-46.66
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849191	0	37	-1.0	-51.08	306.98	2.44	-48.64
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004849192	0	41	-1.0	-50.06	327.05	4.99	-45.07
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=C1	REAL250004849193	0	39	-1.0	-56.30	329.00	3.63	-52.67
CC1=CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=NN1C	REAL250004849194	0	40	-1.0	-60.13	334.85	3.00	-57.13
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849195	0	44	-1.0	-49.07	354.31	5.91	-43.16
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1CC1(F)F	REAL250004849196	0	34	-1.0	-47.46	297.58	3.41	-44.05
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@H]1CC1(F)F	REAL250004849197	0	34	-1.0	-47.37	297.58	3.41	-43.96
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC3CCCC3)C[C@@H]12	REAL250004849198	0	41	-1.0	-52.28	334.01	5.11	-47.17
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1CCC(=O)O1	REAL250004849199	0	37	-1.0	-54.87	312.41	3.69	-51.18
O=C([N-]S(=O)(=O)CCC1CCCC1)C(F)C1CCC1	REAL250004849200	0	40	-1.0	-47.40	324.86	4.51	-42.89
O=C([N-]S(=O)(=O)CCC1CCCC1)C12CC(C1)OC2	REAL250004849201	0	39	-1.0	-47.97	318.41	2.26	-45.71
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)[C@H]1C	REAL250004849202	0	40	-1.0	-48.74	317.31	4.36	-44.38
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849203	0	41	-1.0	-51.12	326.62	2.42	-48.70
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@@H]1C[C@@H]1C(F)F	REAL250004849204	0	37	-1.0	-47.65	311.60	4.17	-43.48
N#CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)CC(=O)C1	REAL250004849205	0	37	-1.0	-41.08	322.88	3.00	-38.08
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCC2)C=CCCC1	REAL250004849206	0	44	-1.0	-49.52	344.30	5.33	-44.19
O=C([N-]S(=O)(=O)CCC1CCCC1)C1(C2CCC2)CC1	REAL250004849207	0	44	-1.0	-51.00	344.80	5.77	-45.23
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849208	0	42	-1.0	-47.61	340.47	4.58	-43.03
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849209	0	36	-1.0	-53.49	309.01	4.32	-49.17
C#CCOCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849210	0	36	-1.0	-52.60	315.30	3.25	-49.35
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849211	0	36	-1.0	-50.98	307.93	4.40	-46.58
O=C([N-]S(=O)(=O)CCC1CCCC1)[C@H]1CC(=O)N1	REAL250004849212	0	35	-1.0	-47.23	299.40	-0.81	-48.04
O=C([N-]S(=O)(=O)CCC1CCCC1)C1C2C3CC1CC32	REAL250004849213	0	42	-1.0	-51.79	331.61	5.40	-46.39
O=C(C=CC1CCC1)[N-]S(=O)(=O)CCC1CCCC1	REAL250004849214	0	41	-1.0	-50.44	336.94	5.21	-45.23
CC1=CC(C(=O)[N-]S(=O)(=O)CCC2CCCC2)=CN1C	REAL250004849215	0	41	-1.0	-60.56	340.02	4.86	-55.70
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCC2CCCC2)O1	REAL250004849216	0	36	-1.0	-49.75	311.70	0.25	-49.50
NC(=O)C1=C(S(=O)(=O)[N-]C(=O)C2CC2)C=CS1	REAL250004849217	0	26	-1.0	-64.46	255.73	-1.22	-65.68
CC(C)CC(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849218	0	31	-1.0	-62.49	283.43	-0.65	-63.14
NC(=O)C1=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=CS1	REAL250004849219	0	29	-1.0	-64.51	271.94	-0.73	-65.24
CCOCC(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849220	0	29	-1.0	-65.31	279.78	-1.66	-66.97
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849221	0	29	-1.0	-65.51	274.69	-0.70	-66.21
CC1CC1C(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849222	0	29	-1.0	-65.37	277.10	-0.55	-65.92
CSCC(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849223	0	26	-1.0	-63.57	268.27	-1.59	-65.16
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849224	0	31	-1.0	-63.24	283.88	-0.72	-63.96
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849225	0	31	-1.0	-63.50	285.64	-0.81	-64.31
CC(C)C(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849226	0	28	-1.0	-62.54	265.75	-1.35	-63.89
CCCCC(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849227	0	31	-1.0	-62.91	288.20	-0.47	-63.38
CCCC(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849228	0	28	-1.0	-62.77	266.71	-1.26	-64.03
NC(=O)C1=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=CS1	REAL250004849229	0	29	-1.0	-63.33	276.14	-0.47	-63.80
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849230	0	29	-1.0	-65.40	278.15	-1.91	-67.31
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849231	0	29	-1.0	-65.40	278.15	-1.91	-67.31
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849232	0	29	-1.0	-62.41	279.52	-0.69	-63.10
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849233	0	29	-1.0	-65.55	279.88	-0.65	-66.20
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849234	0	29	-1.0	-66.65	275.64	-0.65	-67.30
CC1(C(=O)[N-]S(=O)(=O)C2=C(C(N)=O)SC=C2)CC1	REAL250004849235	0	29	-1.0	-64.87	275.42	-0.56	-65.43
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849236	0	29	-1.0	-65.39	277.10	-0.55	-65.94
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849237	0	29	-1.0	-65.34	277.10	-0.56	-65.90
CCC(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849238	0	25	-1.0	-62.09	245.21	-2.02	-64.11
NC(=O)C1=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=CS1	REAL250004849239	0	26	-1.0	-62.89	262.39	-1.18	-64.07
CC(CF)C(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849240	0	28	-1.0	-57.38	271.55	-1.23	-58.61
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849241	0	27	-1.0	-58.41	276.72	-0.81	-59.22
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849242	0	27	-1.0	-71.02	272.70	-0.94	-71.96
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849243	0	28	-1.0	-61.48	273.17	-1.20	-62.68
NC(=O)C1=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=CS1	REAL250004849244	0	26	-1.0	-59.48	262.52	-1.13	-60.61
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849245	0	29	-1.0	-65.39	277.10	-0.55	-65.94
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849246	0	29	-1.0	-65.43	278.15	-1.92	-67.35
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C(N)=O)SC=C1	REAL250004849247	0	28	-1.0	-66.00	278.59	-0.07	-66.07
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=N1	REAL250004849248	0	29	-1.0	-54.63	284.89	-0.27	-54.90
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=N1	REAL250004849249	0	27	-1.0	-57.33	272.33	-0.59	-57.92
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC2)=N1	REAL250004849250	0	27	-1.0	-54.14	262.80	-0.09	-54.23
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=N1	REAL250004849251	0	30	-1.0	-57.68	289.92	1.52	-56.16
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC(C)C)=N1	REAL250004849252	0	32	-1.0	-52.98	290.74	0.48	-52.50
CCCCCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849253	0	35	-1.0	-53.15	317.01	1.44	-51.71
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=N1	REAL250004849254	0	27	-1.0	-57.02	272.66	-0.59	-57.61
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CCC2)=N1	REAL250004849255	0	30	-1.0	-53.99	279.00	0.41	-53.58
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CCCC2)=N1	REAL250004849256	0	33	-1.0	-54.77	295.60	0.99	-53.78
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=N1	REAL250004849257	0	35	-1.0	-52.01	305.71	1.00	-51.01
CCOCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849258	0	30	-1.0	-55.62	287.09	-0.54	-56.16
CC(C)=CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849259	0	30	-1.0	-55.40	282.00	0.43	-54.97
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCC(C)C)=N1	REAL250004849260	0	35	-1.0	-53.32	313.08	1.17	-52.15
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)=N1	REAL250004849261	0	31	-1.0	-57.34	293.99	1.36	-55.98
CSC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849262	0	30	-1.0	-55.31	294.03	0.12	-55.19
COCCCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849263	0	33	-1.0	-54.91	307.69	-1.06	-55.97
CCOC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849264	0	33	-1.0	-56.40	307.32	0.16	-56.24
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849265	0	31	-1.0	-61.99	295.27	-0.02	-62.01
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC2C)=N1	REAL250004849266	0	30	-1.0	-54.60	284.18	0.58	-54.02
CCC(CC)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849267	0	35	-1.0	-53.75	307.33	1.64	-52.11
CSCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849268	0	27	-1.0	-54.33	275.58	-0.46	-54.79
CCC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849269	0	32	-1.0	-53.98	291.19	0.42	-53.56
CSCCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849270	0	30	-1.0	-51.01	297.25	0.35	-50.66
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=N1	REAL250004849271	0	32	-1.0	-54.42	292.95	0.31	-54.11
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)C)=N1	REAL250004849272	0	29	-1.0	-53.59	273.07	-0.22	-53.81
CCCCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849273	0	32	-1.0	-53.31	295.52	0.65	-52.66
CCCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849274	0	29	-1.0	-53.28	274.02	-0.13	-53.41
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2CC2)=N1	REAL250004849275	0	30	-1.0	-52.93	283.22	0.66	-52.27
COC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849276	0	30	-1.0	-55.92	285.46	-0.79	-56.71
COC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849277	0	30	-1.0	-55.92	285.46	-0.79	-56.71
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)COC(C)C)=N1	REAL250004849278	0	33	-1.0	-55.96	307.37	0.19	-55.77
CCCOCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849279	0	33	-1.0	-55.49	308.59	0.26	-55.23
CCC(OC)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849280	0	33	-1.0	-56.12	302.13	-0.12	-56.24
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849281	0	35	-1.0	-55.23	307.17	0.80	-54.43
COC(C)CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849282	0	33	-1.0	-55.13	305.33	-0.27	-55.40
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849283	0	33	-1.0	-56.49	303.53	1.30	-55.19
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=N1	REAL250004849284	0	26	-1.0	-58.60	267.17	-4.07	-62.67
COCC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849285	0	33	-1.0	-51.29	305.90	-1.12	-52.41
C=CCOCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849286	0	31	-1.0	-55.83	300.00	0.03	-55.80
C=CCCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849287	0	30	-1.0	-52.77	286.83	0.44	-52.33
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCC2CC2)=N1	REAL250004849288	0	33	-1.0	-52.48	305.39	1.45	-51.03
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)C(C)C)=N1	REAL250004849289	0	35	-1.0	-53.58	307.10	0.98	-52.60
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849290	0	33	-1.0	-57.34	298.97	-0.35	-57.69
CCCC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849291	0	35	-1.0	-54.24	312.68	1.17	-53.07
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=N1	REAL250004849292	0	31	-1.0	-53.31	287.81	0.90	-52.41
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2CCC2)=N1	REAL250004849293	0	33	-1.0	-53.34	300.18	1.19	-52.15
CCC=CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849294	0	30	-1.0	-55.39	287.19	0.48	-54.91
CCC1(C(=O)[N-]S(=O)(=O)C2=NC(C)=C(C)S2)CC1	REAL250004849295	0	33	-1.0	-55.88	305.07	1.10	-54.78
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=COCC2)=N1	REAL250004849296	0	29	-1.0	-55.23	280.04	-1.01	-56.24
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=N1	REAL250004849297	0	33	-1.0	-54.61	302.38	1.22	-53.39
CCOCCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849298	0	33	-1.0	-51.06	308.05	-0.85	-51.91
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=N1	REAL250004849299	0	33	-1.0	-55.25	298.18	0.97	-54.28
C=CCCCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849300	0	33	-1.0	-53.21	308.33	1.22	-51.99
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=N1	REAL250004849301	0	31	-1.0	-56.69	290.33	1.01	-55.68
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)=N1	REAL250004849302	0	31	-1.0	-62.78	299.34	1.02	-61.76
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=N1	REAL250004849303	0	31	-1.0	-56.49	291.46	1.12	-55.37
CC=C(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849304	0	30	-1.0	-56.55	282.95	0.48	-56.07
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=N1	REAL250004849305	0	33	-1.0	-53.97	298.74	1.01	-52.96
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=N1	REAL250004849306	0	30	-1.0	-54.64	282.50	0.58	-54.06
CSC=CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849307	0	28	-1.0	-54.16	288.18	0.03	-54.13
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=N1	REAL250004849308	0	33	-1.0	-54.22	299.41	1.12	-53.10
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=N1	REAL250004849309	0	33	-1.0	-54.18	299.40	1.12	-53.06
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=N1	REAL250004849310	0	31	-1.0	-50.16	289.46	-1.75	-51.91
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=N1	REAL250004849311	0	28	-1.0	-49.14	279.82	-0.47	-49.61
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849312	0	30	-1.0	-50.87	290.89	-3.20	-54.07
C#CCCCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849313	0	31	-1.0	-54.87	301.30	1.17	-53.70
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=N1	REAL250004849314	0	33	-1.0	-52.82	303.21	1.17	-51.65
CCC(C)CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849315	0	35	-1.0	-53.21	308.97	1.14	-52.07
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=N1	REAL250004849316	0	30	-1.0	-55.28	285.87	0.63	-54.65
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(F)C(C)C)=N1	REAL250004849317	0	32	-1.0	-51.43	295.00	0.51	-50.92
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=N1	REAL250004849318	0	30	-1.0	-55.20	284.41	0.57	-54.63
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=N1	REAL250004849319	0	28	-1.0	-54.83	280.75	-0.57	-55.40
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=N1	REAL250004849320	0	30	-1.0	-52.38	285.47	0.44	-51.94
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCC(F)F)=N1	REAL250004849321	0	29	-1.0	-52.68	286.68	0.15	-52.53
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849322	0	33	-1.0	-56.98	303.93	1.18	-55.80
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849323	0	33	-1.0	-54.73	305.58	1.34	-53.39
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=N1	REAL250004849324	0	27	-1.0	-52.74	275.79	0.06	-52.68
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849325	0	33	-1.0	-55.14	303.53	1.19	-53.95
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849326	0	33	-1.0	-54.02	301.71	0.71	-53.31
CCC1CC1C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849327	0	33	-1.0	-54.20	300.10	1.35	-52.85
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCCC#N)=N1	REAL250004849328	0	30	-1.0	-57.48	294.87	0.39	-57.09
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=N1	REAL250004849329	0	31	-1.0	-61.20	300.30	0.74	-60.46
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2CC2C)=N1	REAL250004849330	0	33	-1.0	-53.07	304.60	1.34	-51.73
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=N1	REAL250004849331	0	31	-1.0	-55.24	295.24	1.38	-53.86
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=N1	REAL250004849332	0	30	-1.0	-49.86	288.71	0.65	-49.21
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=N1	REAL250004849333	0	27	-1.0	-52.56	269.72	-0.05	-52.61
COC1(C(=O)[N-]S(=O)(=O)C2=NC(C)=C(C)S2)CC1	REAL250004849334	0	31	-1.0	-54.22	294.99	-1.20	-55.42
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=N1	REAL250004849335	0	30	-1.0	-58.16	286.95	0.96	-57.20
CCCC=CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849336	0	33	-1.0	-55.13	308.69	1.26	-53.87
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)CF)=N1	REAL250004849337	0	29	-1.0	-48.77	279.05	-0.10	-48.87
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=N1	REAL250004849338	0	28	-1.0	-59.16	280.78	-1.48	-60.64
COCC=CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849339	0	31	-1.0	-56.24	299.46	-1.24	-57.48
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)COC2CC2)=N1	REAL250004849340	0	31	-1.0	-55.58	297.22	0.25	-55.33
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=N1	REAL250004849341	0	28	-1.0	-63.92	281.38	-1.19	-65.11
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CCC2F)=N1	REAL250004849342	0	30	-1.0	-57.79	284.78	0.45	-57.34
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=N1	REAL250004849343	0	30	-1.0	-54.70	290.76	0.71	-53.99
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=N1	REAL250004849344	0	32	-1.0	-49.11	297.95	0.40	-48.71
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=N1	REAL250004849345	0	28	-1.0	-48.69	285.50	0.39	-48.30
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=N1	REAL250004849346	0	28	-1.0	-61.04	281.48	0.27	-60.77
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849347	0	33	-1.0	-52.87	308.47	1.11	-51.76
CC(C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1)=C1CC1	REAL250004849348	0	31	-1.0	-56.49	297.17	1.44	-55.05
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=N1	REAL250004849349	0	30	-1.0	-50.09	285.09	0.49	-49.60
CCC(F)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849350	0	29	-1.0	-51.89	280.49	-0.08	-51.97
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=N1	REAL250004849351	0	30	-1.0	-53.79	290.20	-4.06	-57.85
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC2F)=N1	REAL250004849352	0	27	-1.0	-58.56	268.99	-0.03	-58.59
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=N1	REAL250004849353	0	31	-1.0	-55.04	297.84	1.30	-53.74
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=N1	REAL250004849354	0	30	-1.0	-55.28	285.87	0.63	-54.65
CCSCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849355	0	30	-1.0	-54.52	297.05	0.43	-54.09
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849356	0	30	-1.0	-54.91	285.23	-0.79	-55.70
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=N1	REAL250004849357	0	27	-1.0	-52.34	274.29	0.10	-52.24
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=N1	REAL250004849358	0	27	-1.0	-52.83	274.29	0.10	-52.73
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=N1	REAL250004849359	0	33	-1.0	-53.62	297.23	1.11	-52.51
C#CCOCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849360	0	29	-1.0	-57.63	292.88	-0.01	-57.64
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004849361	0	29	-1.0	-55.95	287.38	1.13	-54.82
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=N1	REAL250004849362	0	28	-1.0	-51.44	276.66	-4.29	-55.73
O=C([N-]S(=O)(=O)C1CCCC2=CC=CC=C21)C1CC1	REAL250004849363	0	35	-1.0	-56.90	293.28	4.72	-52.18
CC(C)CC(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849364	0	40	-1.0	-54.91	320.99	5.26	-49.65
O=C([N-]S(=O)(=O)C1CCCC2=CC=CC=C21)C1CCC1	REAL250004849365	0	38	-1.0	-56.89	309.40	5.20	-51.69
CCOCC(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849366	0	38	-1.0	-58.08	317.34	4.15	-53.93
CC(C)=CC(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849367	0	38	-1.0	-57.42	312.13	5.17	-52.25
CC1CC1C(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849368	0	38	-1.0	-57.54	314.55	5.37	-52.17
CSCC(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849369	0	35	-1.0	-56.18	305.83	4.36	-51.82
CCC(C)C(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849370	0	40	-1.0	-56.07	321.32	5.21	-50.86
CC(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849371	0	31	-1.0	-54.60	262.46	3.13	-51.47
CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849372	0	40	-1.0	-56.43	323.19	5.12	-51.31
CC(C)C(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849373	0	37	-1.0	-55.40	303.22	4.56	-50.84
CCCCC(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849374	0	40	-1.0	-55.43	325.76	5.47	-49.96
CCCC(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849375	0	37	-1.0	-55.18	304.27	4.69	-50.49
O=C(CC1CC1)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849376	0	38	-1.0	-55.72	313.60	5.45	-50.27
COC(C)C(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849377	0	38	-1.0	-58.35	315.71	3.89	-54.46
COC(C)C(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849378	0	38	-1.0	-58.35	315.71	3.89	-54.46
C=CCCC(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849379	0	38	-1.0	-55.04	317.08	5.25	-49.79
CCC=CC(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849380	0	38	-1.0	-57.89	317.44	5.29	-52.60
CC=C(C)C(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849381	0	38	-1.0	-58.92	313.09	5.29	-53.63
CC1(C(=O)[N-]S(=O)(=O)C2CCCC3=CC=CC=C32)CC1	REAL250004849382	0	38	-1.0	-57.65	312.98	5.39	-52.26
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849383	0	38	-1.0	-57.58	314.57	5.37	-52.21
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849384	0	38	-1.0	-57.62	314.65	5.39	-52.23
CCC(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849385	0	34	-1.0	-54.77	282.77	3.93	-50.84
O=C([N-]S(=O)(=O)C1CCCC2=CC=CC=C21)C1(F)CC1	REAL250004849386	0	35	-1.0	-54.56	299.89	4.74	-49.82
CC(CF)C(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849387	0	37	-1.0	-50.20	309.17	4.69	-45.51
CCC(F)C(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849388	0	37	-1.0	-54.20	310.63	4.72	-49.48
O=C([N-]S(=O)(=O)C1CCCC2=CC=CC=C21)C1CC1F	REAL250004849389	0	35	-1.0	-52.16	300.00	4.79	-47.37
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849390	0	38	-1.0	-57.58	314.57	5.37	-52.21
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1CCCC2=CC=CC=C21	REAL250004849391	0	38	-1.0	-58.28	315.70	3.90	-54.38
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=N1	REAL250004849392	0	29	-1.0	-53.21	287.15	-0.19	-53.40
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=N1	REAL250004849393	0	27	-1.0	-56.03	274.39	-0.47	-56.50
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CC2)=N1	REAL250004849394	0	27	-1.0	-52.72	265.06	-0.01	-52.73
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=N1	REAL250004849395	0	30	-1.0	-56.26	292.18	1.60	-54.66
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC(C)C)=N1	REAL250004849396	0	32	-1.0	-51.73	293.01	0.56	-51.17
CCCCCC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849397	0	35	-1.0	-51.81	319.28	1.51	-50.30
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=N1	REAL250004849398	0	27	-1.0	-55.62	274.91	-0.52	-56.14
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CCC2)=N1	REAL250004849399	0	30	-1.0	-52.49	281.25	0.49	-52.00
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CCCC2)=N1	REAL250004849400	0	33	-1.0	-52.33	298.90	1.09	-51.24
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=N1	REAL250004849401	0	35	-1.0	-50.73	307.98	1.07	-49.66
CCOCC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849402	0	30	-1.0	-54.46	289.36	-0.47	-54.93
CCC1=CSC(S(=O)(=O)[N-]C(=O)C=C(C)C)=N1	REAL250004849403	0	30	-1.0	-54.00	284.11	0.50	-53.50
CCC1=CSC(S(=O)(=O)[N-]C(=O)CCC(C)C)=N1	REAL250004849404	0	35	-1.0	-52.11	315.35	1.25	-50.86
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)=N1	REAL250004849405	0	31	-1.0	-55.98	296.24	1.44	-54.54
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)SC)=N1	REAL250004849406	0	30	-1.0	-54.34	296.40	0.19	-54.15
CCC1=CSC(S(=O)(=O)[N-]C(=O)CCCOC)=N1	REAL250004849407	0	33	-1.0	-53.57	309.96	-0.98	-54.55
CCOC(C)C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849408	0	33	-1.0	-55.23	309.59	0.23	-55.00
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)=N1	REAL250004849409	0	31	-1.0	-60.51	297.52	0.06	-60.45
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CC2C)=N1	REAL250004849410	0	30	-1.0	-53.11	280.77	0.74	-52.37
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(CC)CC)=N1	REAL250004849411	0	35	-1.0	-52.15	309.31	1.76	-50.39
CCC1=CSC(S(=O)(=O)[N-]C(=O)CSC)=N1	REAL250004849412	0	27	-1.0	-53.05	277.85	-0.38	-53.43
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)CC)=N1	REAL250004849413	0	32	-1.0	-52.66	293.45	0.50	-52.16
CCC1=CSC(S(=O)(=O)[N-]C(=O)CCSC)=N1	REAL250004849414	0	30	-1.0	-49.72	299.52	0.42	-49.30
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=N1	REAL250004849415	0	32	-1.0	-53.06	295.22	0.39	-52.67
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)C)=N1	REAL250004849416	0	29	-1.0	-52.29	275.33	-0.14	-52.43
CCCCC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849417	0	32	-1.0	-51.99	297.78	0.73	-51.26
CCCC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849418	0	29	-1.0	-51.98	276.28	-0.05	-52.03
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC2CC2)=N1	REAL250004849419	0	30	-1.0	-52.59	285.27	0.78	-51.81
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)OC)=N1	REAL250004849420	0	30	-1.0	-54.70	287.73	-0.72	-55.42
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)OC)=N1	REAL250004849421	0	30	-1.0	-54.70	287.73	-0.72	-55.42
CCC1=CSC(S(=O)(=O)[N-]C(=O)COC(C)C)=N1	REAL250004849422	0	33	-1.0	-54.72	309.63	0.27	-54.45
CCCOCC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849423	0	33	-1.0	-54.27	310.86	0.33	-53.94
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(CC)OC)=N1	REAL250004849424	0	33	-1.0	-54.88	304.39	-0.05	-54.93
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)(C)CC)=N1	REAL250004849425	0	35	-1.0	-53.91	309.44	0.88	-53.03
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC(C)OC)=N1	REAL250004849426	0	33	-1.0	-54.11	307.60	-0.19	-54.30
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849427	0	33	-1.0	-55.14	305.80	1.38	-53.76
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=N1	REAL250004849428	0	26	-1.0	-56.93	269.22	-3.96	-60.89
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)COC)=N1	REAL250004849429	0	33	-1.0	-50.15	308.17	-1.04	-51.19
C=CCOCC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849430	0	31	-1.0	-54.59	302.27	0.11	-54.48
C=CCCC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849431	0	30	-1.0	-51.55	289.10	0.51	-51.04
CCC1=CSC(S(=O)(=O)[N-]C(=O)CCC2CC2)=N1	REAL250004849432	0	33	-1.0	-51.02	307.65	1.53	-49.49
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)C(C)C)=N1	REAL250004849433	0	35	-1.0	-52.27	309.35	1.05	-51.22
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)(C)OC)=N1	REAL250004849434	0	33	-1.0	-56.18	301.24	-0.28	-56.46
CCCC(C)C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849435	0	35	-1.0	-52.87	314.96	1.25	-51.62
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=N1	REAL250004849436	0	31	-1.0	-52.90	289.87	1.02	-51.88
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC2CCC2)=N1	REAL250004849437	0	33	-1.0	-51.89	302.44	1.27	-50.62
CCC=CC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849438	0	30	-1.0	-54.05	289.46	0.56	-53.49
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2(CC)CC2)=N1	REAL250004849439	0	33	-1.0	-55.61	307.20	1.21	-54.40
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2=COCC2)=N1	REAL250004849440	0	29	-1.0	-54.68	282.09	-0.89	-55.57
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=N1	REAL250004849441	0	33	-1.0	-51.43	305.03	1.34	-50.09
CCOCCC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849442	0	33	-1.0	-49.83	310.31	-0.78	-50.61
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=N1	REAL250004849443	0	33	-1.0	-54.77	299.59	1.07	-53.70
C=CCCCC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849444	0	33	-1.0	-51.97	310.59	1.29	-50.68
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=N1	REAL250004849445	0	31	-1.0	-55.17	292.59	1.08	-54.09
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)=N1	REAL250004849446	0	31	-1.0	-61.06	301.34	1.10	-59.96
CCC1=CSC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=N1	REAL250004849447	0	31	-1.0	-55.74	293.51	1.24	-54.50
CC=C(C)C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849448	0	30	-1.0	-55.26	285.22	0.56	-54.70
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=N1	REAL250004849449	0	33	-1.0	-52.52	301.01	1.08	-51.44
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=N1	REAL250004849450	0	30	-1.0	-54.03	285.00	0.65	-53.38
CCC1=CSC(S(=O)(=O)[N-]C(=O)C=CSC)=N1	REAL250004849451	0	28	-1.0	-52.77	290.44	0.11	-52.66
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=N1	REAL250004849452	0	33	-1.0	-53.63	301.47	1.23	-52.40
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=N1	REAL250004849453	0	33	-1.0	-52.75	301.65	1.19	-51.56
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=N1	REAL250004849454	0	31	-1.0	-50.19	291.51	-1.63	-51.82
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=N1	REAL250004849455	0	28	-1.0	-49.01	281.88	-0.35	-49.36
CCC1=CSC(S(=O)(=O)[N-]C(=O)CNC(C)=O)=N1	REAL250004849456	0	30	-1.0	-49.62	293.44	-3.12	-52.74
C#CCCCC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849457	0	31	-1.0	-53.59	303.57	1.25	-52.34
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=N1	REAL250004849458	0	33	-1.0	-52.42	305.54	1.25	-51.17
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC(C)CC)=N1	REAL250004849459	0	35	-1.0	-51.87	311.24	1.22	-50.65
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=N1	REAL250004849460	0	30	-1.0	-54.06	286.24	0.70	-53.36
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(F)C(C)C)=N1	REAL250004849461	0	32	-1.0	-52.17	302.05	0.50	-51.67
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=N1	REAL250004849462	0	30	-1.0	-53.91	286.68	0.64	-53.27
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=N1	REAL250004849463	0	28	-1.0	-53.30	282.81	-0.46	-53.76
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=N1	REAL250004849464	0	30	-1.0	-51.33	287.98	0.50	-50.83
CCC1=CSC(S(=O)(=O)[N-]C(=O)CCC(F)F)=N1	REAL250004849465	0	29	-1.0	-51.17	288.94	0.22	-50.95
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849466	0	33	-1.0	-55.64	306.20	1.25	-54.39
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC)=N1	REAL250004849467	0	33	-1.0	-54.32	307.64	1.46	-52.86
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=N1	REAL250004849468	0	27	-1.0	-51.32	278.05	0.13	-51.19
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849469	0	33	-1.0	-53.79	305.80	1.27	-52.52
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849470	0	33	-1.0	-52.79	303.98	0.79	-52.00
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CC2CC)=N1	REAL250004849471	0	33	-1.0	-53.67	302.15	1.47	-52.20
CCC1=CSC(S(=O)(=O)[N-]C(=O)CCCC#N)=N1	REAL250004849472	0	30	-1.0	-56.26	297.14	0.47	-55.79
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=N1	REAL250004849473	0	31	-1.0	-61.61	302.31	0.87	-60.74
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC2CC2C)=N1	REAL250004849474	0	33	-1.0	-52.87	306.65	1.46	-51.41
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=N1	REAL250004849475	0	31	-1.0	-53.77	297.50	1.45	-52.32
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=N1	REAL250004849476	0	30	-1.0	-49.78	290.75	0.77	-49.01
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=N1	REAL250004849477	0	27	-1.0	-51.23	271.53	0.07	-51.16
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2(OC)CC2)=N1	REAL250004849478	0	31	-1.0	-52.32	295.20	-0.81	-53.13
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=N1	REAL250004849479	0	30	-1.0	-50.00	289.29	0.78	-49.22
CCCC=CC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849480	0	33	-1.0	-53.83	310.96	1.34	-52.49
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)CF)=N1	REAL250004849481	0	29	-1.0	-47.59	281.13	-0.03	-47.62
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=N1	REAL250004849482	0	28	-1.0	-56.97	282.85	-1.36	-58.33
CCC1=CSC(S(=O)(=O)[N-]C(=O)C=CCOC)=N1	REAL250004849483	0	31	-1.0	-54.95	301.73	-1.16	-56.11
CCC1=CSC(S(=O)(=O)[N-]C(=O)COC2CC2)=N1	REAL250004849484	0	31	-1.0	-54.26	299.48	0.33	-53.93
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=N1	REAL250004849485	0	28	-1.0	-62.53	283.44	-1.07	-63.60
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CCC2F)=N1	REAL250004849486	0	30	-1.0	-51.60	288.16	0.56	-51.04
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=N1	REAL250004849487	0	30	-1.0	-55.08	293.10	0.79	-54.29
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=N1	REAL250004849488	0	32	-1.0	-47.93	300.22	0.48	-47.45
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=N1	REAL250004849489	0	28	-1.0	-48.67	285.87	0.45	-48.22
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=N1	REAL250004849490	0	28	-1.0	-62.30	281.82	0.33	-61.97
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849491	0	33	-1.0	-51.57	310.71	1.18	-50.39
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)=N1	REAL250004849492	0	31	-1.0	-55.94	299.23	1.56	-54.38
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=N1	REAL250004849493	0	30	-1.0	-52.83	287.92	0.59	-52.24
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(F)CC)=N1	REAL250004849494	0	29	-1.0	-51.01	282.75	-0.01	-51.02
CCC1=CSC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=N1	REAL250004849495	0	30	-1.0	-52.47	292.47	-3.98	-56.45
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CC2F)=N1	REAL250004849496	0	27	-1.0	-48.34	271.85	0.08	-48.26
CCC1=CSC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=N1	REAL250004849497	0	31	-1.0	-53.67	300.10	1.38	-52.29
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=N1	REAL250004849498	0	30	-1.0	-54.06	286.24	0.70	-53.36
CCSCC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849499	0	30	-1.0	-53.28	299.32	0.51	-52.77
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)=N1	REAL250004849500	0	30	-1.0	-53.62	287.48	-0.71	-54.33
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=N1	REAL250004849501	0	27	-1.0	-52.64	276.35	0.22	-52.42
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=N1	REAL250004849502	0	27	-1.0	-52.58	276.34	0.22	-52.36
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=N1	REAL250004849503	0	33	-1.0	-52.12	297.78	1.12	-51.00
C#CCOCC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849504	0	29	-1.0	-56.33	295.15	0.07	-56.26
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004849505	0	29	-1.0	-54.63	287.93	1.15	-53.48
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=N1	REAL250004849506	0	28	-1.0	-50.50	279.00	-4.44	-54.94
COC(C)(CS(=O)(=O)[N-]C(=O)C1CC1)C1=CC=CC=C1	REAL250004849507	0	38	-1.0	-52.00	313.13	3.17	-48.83
COC(C)(CS(=O)(=O)[N-]C(C)=O)C1=CC=CC=C1	REAL250004849508	0	34	-1.0	-49.80	282.29	1.59	-48.21
COC(C)(CS(=O)(=O)[N-]C(=O)C(C)C)C1=CC=CC=C1	REAL250004849509	0	40	-1.0	-50.61	323.15	3.05	-47.56
CCCC(=O)[N-]S(=O)(=O)CC(C)(OC)C1=CC=CC=C1	REAL250004849510	0	40	-1.0	-50.34	324.10	3.15	-47.19
CCC(=O)[N-]S(=O)(=O)CC(C)(OC)C1=CC=CC=C1	REAL250004849511	0	37	-1.0	-49.88	302.60	2.38	-47.50
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C=N1	REAL250004849512	0	33	-1.0	-49.96	302.27	0.58	-49.38
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=N1	REAL250004849513	0	31	-1.0	-52.28	289.73	0.25	-52.03
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC2)C=N1	REAL250004849514	0	31	-1.0	-49.44	280.18	0.74	-48.70
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C=N1	REAL250004849515	0	34	-1.0	-52.84	307.30	2.36	-50.48
CC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849516	0	36	-1.0	-47.69	307.88	1.33	-46.36
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)C=N1	REAL250004849517	0	40	-1.0	-49.51	331.85	2.50	-47.01
CCCCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849518	0	39	-1.0	-47.90	334.15	2.29	-45.61
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)C=N1	REAL250004849519	0	31	-1.0	-51.64	298.46	1.21	-50.43
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)C=CO1	REAL250004849520	0	34	-1.0	-51.54	308.05	1.05	-50.49
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)C=N1	REAL250004849521	0	38	-1.0	-49.99	325.03	2.50	-47.49
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=N1	REAL250004849522	0	31	-1.0	-52.36	290.04	0.24	-52.12
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=N1	REAL250004849523	0	34	-1.0	-49.39	296.39	1.25	-48.14
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=N1	REAL250004849524	0	37	-1.0	-49.28	314.03	1.85	-47.43
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C=N1	REAL250004849525	0	31	-1.0	-50.90	298.49	1.28	-49.62
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=N1	REAL250004849526	0	39	-1.0	-46.68	322.86	1.85	-44.83
CCOCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849527	0	34	-1.0	-50.37	304.23	0.31	-50.06
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849528	0	34	-1.0	-50.15	298.82	1.26	-48.89
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849529	0	39	-1.0	-48.12	330.22	2.02	-46.10
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)C=N1	REAL250004849530	0	34	-1.0	-51.75	311.71	0.03	-51.72
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C=N1	REAL250004849531	0	38	-1.0	-48.94	323.68	2.39	-46.55
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)C=N1	REAL250004849532	0	35	-1.0	-52.65	311.38	2.20	-50.45
CSC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849533	0	34	-1.0	-49.97	311.27	0.96	-49.01
COCCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849534	0	37	-1.0	-49.56	324.83	-0.20	-49.76
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849535	0	37	-1.0	-51.03	324.46	1.00	-50.03
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849536	0	35	-1.0	-57.20	312.65	0.82	-56.38
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)C=N1	REAL250004849537	0	40	-1.0	-48.86	332.86	2.59	-46.27
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=N1	REAL250004849538	0	34	-1.0	-49.95	301.55	1.42	-48.53
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849539	0	39	-1.0	-47.99	324.47	2.49	-45.50
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)O1	REAL250004849540	0	34	-1.0	-53.11	311.64	1.07	-52.04
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)OC=C1	REAL250004849541	0	34	-1.0	-52.78	307.62	0.93	-51.85
CSCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849542	0	31	-1.0	-48.90	292.72	0.39	-48.51
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849543	0	36	-1.0	-48.61	308.33	1.26	-47.35
CSCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849544	0	34	-1.0	-46.09	314.39	1.20	-44.89
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=N1	REAL250004849545	0	36	-1.0	-48.95	310.10	1.16	-47.79
CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849546	0	33	-1.0	-48.12	290.20	0.62	-47.50
CCCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849547	0	36	-1.0	-47.95	312.65	1.51	-46.44
CCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849548	0	33	-1.0	-47.76	291.15	0.72	-47.04
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=N1	REAL250004849549	0	34	-1.0	-48.42	300.61	1.50	-46.92
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1)C1CC1	REAL250004849550	0	38	-1.0	-50.20	327.25	2.71	-47.49
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C=N1	REAL250004849551	0	38	-1.0	-51.76	325.09	2.56	-49.20
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849552	0	34	-1.0	-50.54	302.60	0.04	-50.50
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849553	0	40	-1.0	-49.74	342.33	2.81	-46.93
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849554	0	34	-1.0	-50.54	302.60	0.04	-50.50
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)C=N1	REAL250004849555	0	40	-1.0	-47.89	337.55	2.78	-45.11
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849556	0	37	-1.0	-50.66	324.51	1.04	-49.62
CCCOCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849557	0	37	-1.0	-50.25	325.73	1.11	-49.14
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849558	0	37	-1.0	-50.90	319.27	0.73	-50.17
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)C=N1	REAL250004849559	0	34	-1.0	-47.10	306.23	0.50	-46.60
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849560	0	39	-1.0	-49.71	324.31	1.64	-48.07
COC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849561	0	37	-1.0	-50.01	322.47	0.58	-49.43
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849562	0	37	-1.0	-51.06	320.67	2.14	-48.92
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)N=CO1	REAL250004849563	0	33	-1.0	-53.70	302.54	-2.42	-56.12
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)C=N1	REAL250004849564	0	40	-1.0	-50.39	332.04	2.35	-48.04
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=N1	REAL250004849565	0	30	-1.0	-53.58	284.56	-3.24	-56.82
COCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849566	0	37	-1.0	-46.34	323.04	-0.28	-46.62
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849567	0	35	-1.0	-50.64	317.14	0.88	-49.76
C=CCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849568	0	34	-1.0	-47.66	303.97	1.29	-46.37
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=N1	REAL250004849569	0	37	-1.0	-48.08	322.77	2.29	-45.79
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849570	0	39	-1.0	-48.09	324.23	1.82	-46.27
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849571	0	37	-1.0	-51.84	316.11	0.49	-51.35
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849572	0	39	-1.0	-48.85	329.83	2.01	-46.84
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=N1	REAL250004849573	0	35	-1.0	-48.82	305.20	1.74	-47.08
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=N1	REAL250004849574	0	37	-1.0	-48.80	317.58	2.03	-46.77
CCC=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849575	0	34	-1.0	-50.18	304.33	1.32	-48.86
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)CC1	REAL250004849576	0	37	-1.0	-51.04	322.72	1.94	-49.10
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)C=N1	REAL250004849577	0	40	-1.0	-48.30	339.39	2.81	-45.49
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=N1	REAL250004849578	0	33	-1.0	-50.34	297.41	-0.17	-50.51
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=N1	REAL250004849579	0	37	-1.0	-48.41	320.17	2.08	-46.33
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)CCC1	REAL250004849580	0	40	-1.0	-51.24	333.41	2.26	-48.98
CCOCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849581	0	37	-1.0	-46.27	325.18	0.00	-46.27
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=N1	REAL250004849582	0	37	-1.0	-50.34	314.91	1.79	-48.55
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849583	0	37	-1.0	-47.99	325.46	2.07	-45.92
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)CC1	REAL250004849584	0	40	-1.0	-51.49	344.06	2.69	-48.80
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=N1	REAL250004849585	0	35	-1.0	-51.90	307.71	1.84	-50.06
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)C=N1	REAL250004849586	0	35	-1.0	-57.59	316.47	1.86	-55.73
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=N1	REAL250004849587	0	35	-1.0	-51.75	308.84	1.96	-49.79
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849588	0	40	-1.0	-49.71	333.84	2.60	-47.11
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849589	0	34	-1.0	-51.13	300.09	1.32	-49.81
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C=N1	REAL250004849590	0	38	-1.0	-50.72	327.49	2.68	-48.04
CCC(=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1)CC	REAL250004849591	0	40	-1.0	-49.70	339.43	2.76	-46.94
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)C=N1	REAL250004849592	0	40	-1.0	-51.01	333.93	2.42	-48.59
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=N1	REAL250004849593	0	37	-1.0	-49.30	316.12	1.84	-47.46
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=N1	REAL250004849594	0	34	-1.0	-50.00	299.87	1.40	-48.60
CSC=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849595	0	32	-1.0	-49.35	305.31	0.87	-48.48
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=N1	REAL250004849596	0	37	-1.0	-49.48	316.78	1.95	-47.53
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C=N1	REAL250004849597	0	34	-1.0	-50.30	310.42	1.08	-49.22
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)CCC1	REAL250004849598	0	38	-1.0	-51.49	323.98	2.52	-48.97
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=N1	REAL250004849599	0	37	-1.0	-49.42	316.78	1.95	-47.47
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=N1	REAL250004849600	0	35	-1.0	-45.89	306.81	-0.92	-46.81
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)C=N1	REAL250004849601	0	40	-1.0	-49.92	328.79	2.32	-47.60
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849602	0	38	-1.0	-48.01	339.93	2.81	-45.20
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)OC=N1	REAL250004849603	0	33	-1.0	-49.65	302.40	-2.44	-52.09
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849604	0	36	-1.0	-47.11	330.97	0.54	-46.57
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)C=N1	REAL250004849605	0	40	-1.0	-49.67	333.33	2.46	-47.21
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C=N1	REAL250004849606	0	32	-1.0	-44.89	297.20	0.37	-44.52
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C=N1	REAL250004849607	0	36	-1.0	-50.51	314.36	0.16	-50.35
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849608	0	38	-1.0	-50.43	340.26	2.98	-47.45
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C=N1	REAL250004849609	0	38	-1.0	-49.61	323.29	2.40	-47.21
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849610	0	34	-1.0	-46.50	308.34	-2.36	-48.86
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849611	0	35	-1.0	-49.49	318.44	2.02	-47.47
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=N1	REAL250004849612	0	37	-1.0	-48.17	320.59	1.99	-46.18
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849613	0	39	-1.0	-47.87	326.11	1.99	-45.88
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004849614	0	34	-1.0	-50.00	301.57	1.42	-48.58
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)=CO1	REAL250004849615	0	34	-1.0	-52.59	311.94	1.07	-51.52
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C=N1	REAL250004849616	0	34	-1.0	-55.94	308.75	-0.60	-56.54
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849617	0	36	-1.0	-48.43	316.92	1.26	-47.17
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C=N1	REAL250004849618	0	34	-1.0	-49.67	310.41	0.90	-48.77
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=N1	REAL250004849619	0	34	-1.0	-49.95	301.56	1.42	-48.53
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C=N1	REAL250004849620	0	32	-1.0	-49.95	298.14	0.27	-49.68
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C=N1	REAL250004849621	0	34	-1.0	-48.28	302.85	1.28	-47.00
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)C=N1	REAL250004849622	0	33	-1.0	-43.26	301.26	-0.90	-44.16
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C=N1	REAL250004849623	0	37	-1.0	-40.95	322.15	1.46	-39.49
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CCC(F)F)C=N1	REAL250004849624	0	33	-1.0	-46.98	303.81	1.00	-45.98
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849625	0	37	-1.0	-51.47	321.06	2.02	-49.45
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)C=N1	REAL250004849626	0	40	-1.0	-49.73	336.68	2.35	-47.38
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)COC(F)F)C=N1	REAL250004849627	0	31	-1.0	-48.43	293.98	-0.30	-48.73
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)C=N1	REAL250004849628	0	33	-1.0	-51.15	306.06	-1.62	-52.77
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849629	0	37	-1.0	-50.13	322.98	2.18	-47.95
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C=N1	REAL250004849630	0	31	-1.0	-47.37	293.17	0.89	-46.48
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849631	0	36	-1.0	-52.92	330.24	1.54	-51.38
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849632	0	37	-1.0	-49.83	320.83	2.03	-47.80
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849633	0	37	-1.0	-48.69	318.85	1.55	-47.14
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C=N1	REAL250004849634	0	38	-1.0	-50.35	333.85	2.99	-47.36
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849635	0	40	-1.0	-49.38	339.24	2.25	-47.13
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849636	0	37	-1.0	-49.43	317.48	2.18	-47.25
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=N1	REAL250004849637	0	34	-1.0	-51.65	311.99	1.24	-50.41
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)C=N1	REAL250004849638	0	35	-1.0	-56.35	317.65	1.59	-54.76
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)C=N1	REAL250004849639	0	34	-1.0	-59.31	311.15	0.01	-59.30
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849640	0	40	-1.0	-50.08	344.45	2.96	-47.12
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)C=N1	REAL250004849641	0	40	-1.0	-48.12	344.28	3.07	-45.05
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=N1	REAL250004849642	0	37	-1.0	-48.71	321.98	2.17	-46.54
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)C=N1	REAL250004849643	0	33	-1.0	-54.13	306.66	-1.47	-55.60
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)C=N1	REAL250004849644	0	34	-1.0	-50.89	306.43	1.86	-49.03
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849645	0	38	-1.0	-47.98	333.55	2.24	-45.74
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)C=N1	REAL250004849646	0	40	-1.0	-50.16	333.64	2.41	-47.75
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)C=N1	REAL250004849647	0	40	-1.0	-49.12	336.53	2.61	-46.51
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=N1	REAL250004849648	0	35	-1.0	-50.48	312.62	2.21	-48.27
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C=N1	REAL250004849649	0	34	-1.0	-53.97	304.58	1.52	-52.45
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849650	0	40	-1.0	-48.37	335.27	2.10	-46.27
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=N1	REAL250004849651	0	31	-1.0	-48.02	286.84	0.79	-47.23
COC1(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)CC1	REAL250004849652	0	35	-1.0	-49.74	312.36	-0.36	-50.10
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C=N1	REAL250004849653	0	36	-1.0	-46.57	316.70	0.96	-45.61
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CCCCC#N)C=N1	REAL250004849654	0	37	-1.0	-48.99	333.52	2.02	-46.97
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C=N1	REAL250004849655	0	34	-1.0	-45.83	304.60	1.50	-44.33
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C=N1	REAL250004849656	0	36	-1.0	-51.00	316.43	-0.07	-51.07
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)C=N1	REAL250004849657	0	38	-1.0	-49.96	322.95	2.56	-47.40
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)C=N1	REAL250004849658	0	40	-1.0	-50.69	333.09	2.21	-48.48
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849659	0	37	-1.0	-49.99	325.83	2.10	-47.89
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849660	0	34	-1.0	-52.33	308.90	0.93	-51.40
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=N1	REAL250004849661	0	33	-1.0	-43.63	296.00	0.74	-42.89
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C=N1	REAL250004849662	0	36	-1.0	-48.78	316.20	0.07	-48.71
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C=N1	REAL250004849663	0	38	-1.0	-49.56	323.92	2.58	-46.98
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C=N1	REAL250004849664	0	38	-1.0	-49.36	328.75	2.63	-46.73
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849665	0	33	-1.0	-46.14	303.79	0.31	-45.83
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C=N1	REAL250004849666	0	32	-1.0	-54.14	298.18	-0.64	-54.78
COCC=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849667	0	35	-1.0	-51.13	316.60	-0.40	-51.53
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849668	0	33	-1.0	-54.72	303.02	0.15	-54.57
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)C=N1	REAL250004849669	0	32	-1.0	-52.55	300.98	-2.07	-54.62
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)=C1	REAL250004849670	0	34	-1.0	-52.57	311.62	0.94	-51.63
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)NC=N1	REAL250004849671	0	34	-1.0	-49.91	306.43	0.30	-49.61
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849672	0	40	-1.0	-46.29	331.51	2.24	-44.05
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=N1	REAL250004849673	0	35	-1.0	-51.22	314.60	1.09	-50.13
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C=N1	REAL250004849674	0	38	-1.0	-50.20	324.35	2.96	-47.24
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C=N1	REAL250004849675	0	32	-1.0	-58.84	298.77	-0.35	-59.19
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)C=N1	REAL250004849676	0	33	-1.0	-47.60	304.65	0.35	-47.25
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C=N1	REAL250004849677	0	38	-1.0	-51.93	325.63	2.52	-49.41
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)C=N1	REAL250004849678	0	38	-1.0	-50.16	325.07	2.27	-47.89
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849679	0	40	-1.0	-47.25	341.20	2.56	-44.69
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)C=N1	REAL250004849680	0	38	-1.0	-49.33	324.82	2.26	-47.07
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)C=N1	REAL250004849681	0	40	-1.0	-48.31	339.13	2.65	-45.66
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C=N1	REAL250004849682	0	34	-1.0	-48.41	303.02	1.34	-47.07
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=N1	REAL250004849683	0	34	-1.0	-50.25	308.15	1.55	-48.70
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)C=N1	REAL250004849684	0	36	-1.0	-43.98	315.09	1.24	-42.74
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)C=N1	REAL250004849685	0	36	-1.0	-51.54	315.73	1.22	-50.32
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849686	0	40	-1.0	-48.12	346.81	2.72	-45.40
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=N1	REAL250004849687	0	32	-1.0	-45.00	301.15	1.17	-43.83
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=N1	REAL250004849688	0	32	-1.0	-56.62	297.13	1.04	-55.58
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849689	0	37	-1.0	-47.80	325.61	1.96	-45.84
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1)C(C)C	REAL250004849690	0	40	-1.0	-49.99	337.65	2.52	-47.47
CC(C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1)=C1CC1	REAL250004849691	0	35	-1.0	-51.73	314.57	2.27	-49.46
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C=N1	REAL250004849692	0	34	-1.0	-46.79	303.00	1.34	-45.45
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849693	0	33	-1.0	-46.66	297.62	0.77	-45.89
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)C=N1	REAL250004849694	0	40	-1.0	-50.74	330.39	2.22	-48.52
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)CCO1	REAL250004849695	0	36	-1.0	-50.09	314.32	0.63	-49.46
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C=N1	REAL250004849696	0	34	-1.0	-49.28	307.34	-3.21	-52.49
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=N1	REAL250004849697	0	31	-1.0	-53.14	286.38	0.80	-52.34
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)C=N1	REAL250004849698	0	32	-1.0	-49.36	299.98	-0.88	-50.24
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849699	0	40	-1.0	-48.22	342.94	2.70	-45.52
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=N1	REAL250004849700	0	35	-1.0	-50.50	315.22	2.14	-48.36
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849701	0	38	-1.0	-51.48	331.01	2.85	-48.63
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004849702	0	34	-1.0	-50.00	301.57	1.42	-48.58
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849703	0	40	-1.0	-50.45	342.02	2.73	-47.72
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C=N1	REAL250004849704	0	36	-1.0	-52.47	313.81	-0.11	-52.58
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C=N1	REAL250004849705	0	38	-1.0	-48.97	323.66	2.40	-46.57
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C=N1	REAL250004849706	0	36	-1.0	-48.88	320.30	1.11	-47.77
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C=N1	REAL250004849707	0	37	-1.0	-42.28	327.14	1.35	-40.93
CCSCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849708	0	34	-1.0	-49.23	314.18	1.28	-47.95
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C=N1	REAL250004849709	0	38	-1.0	-49.65	323.43	2.66	-46.99
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849710	0	38	-1.0	-50.48	339.51	2.77	-47.71
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)C=N1	REAL250004849711	0	38	-1.0	-48.99	325.70	2.48	-46.51
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)C=N1	REAL250004849712	0	36	-1.0	-50.21	314.37	0.16	-50.05
C=CC1(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)CCC1	REAL250004849713	0	38	-1.0	-51.30	324.73	2.55	-48.75
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)C=N1	REAL250004849714	0	38	-1.0	-51.52	328.29	2.54	-48.98
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849715	0	34	-1.0	-50.60	302.62	0.05	-50.55
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C=N1	REAL250004849716	0	38	-1.0	-50.55	318.62	2.40	-48.15
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C=N1	REAL250004849717	0	31	-1.0	-48.26	291.67	0.94	-47.32
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C=N1	REAL250004849718	0	31	-1.0	-48.25	291.66	0.93	-47.32
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)C=N1	REAL250004849719	0	38	-1.0	-52.04	329.58	2.58	-49.46
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C=N1	REAL250004849720	0	36	-1.0	-48.14	314.03	-0.25	-48.39
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=N1	REAL250004849721	0	37	-1.0	-50.89	321.07	2.06	-48.83
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)C=N1	REAL250004849722	0	33	-1.0	-53.10	304.69	1.82	-51.28
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849723	0	33	-1.0	-52.40	310.02	0.84	-51.56
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004849724	0	33	-1.0	-51.29	303.05	1.91	-49.38
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=N1	REAL250004849725	0	32	-1.0	-47.72	294.11	-3.69	-51.41
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)C=N1	REAL250004849726	0	38	-1.0	-50.45	331.67	2.67	-47.78
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)O1	REAL250004849727	0	33	-1.0	-50.00	306.42	-2.31	-52.31
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004849728	0	34	-1.0	-53.63	296.61	4.07	-49.56
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004849729	0	34	-1.0	-51.20	287.08	4.55	-46.65
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004849730	0	39	-1.0	-49.23	314.84	5.13	-44.10
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250004849731	0	42	-1.0	-49.78	341.11	6.09	-43.69
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004849732	0	34	-1.0	-54.27	296.93	4.05	-50.22
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004849733	0	37	-1.0	-51.06	303.29	5.05	-46.01
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004849734	0	40	-1.0	-51.07	319.67	5.64	-45.43
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004849735	0	42	-1.0	-47.99	329.81	5.65	-42.34
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCC	REAL250004849736	0	37	-1.0	-52.42	311.19	4.11	-48.31
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004849737	0	37	-1.0	-51.69	306.10	5.08	-46.61
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004849738	0	42	-1.0	-49.90	337.18	5.82	-44.08
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCOC	REAL250004849739	0	40	-1.0	-51.42	331.79	3.60	-47.82
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)OCC	REAL250004849740	0	40	-1.0	-53.09	323.14	4.55	-48.54
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004849741	0	37	-1.0	-51.68	308.51	5.22	-46.46
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(CC)CC	REAL250004849742	0	42	-1.0	-49.27	330.81	6.31	-42.96
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CSC	REAL250004849743	0	34	-1.0	-50.66	299.68	4.19	-46.47
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CC	REAL250004849744	0	39	-1.0	-50.34	306.32	4.77	-45.57
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004849745	0	39	-1.0	-50.51	308.08	4.68	-45.83
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004849746	0	36	-1.0	-49.83	288.19	4.14	-45.69
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250004849747	0	39	-1.0	-49.79	319.61	5.31	-44.48
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250004849748	0	36	-1.0	-49.60	298.11	4.53	-45.07
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004849749	0	37	-1.0	-50.07	307.49	5.30	-44.77
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004849750	0	37	-1.0	-52.53	309.56	3.85	-48.68
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004849751	0	37	-1.0	-52.53	309.56	3.85	-48.68
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004849752	0	40	-1.0	-52.66	331.46	4.85	-47.81
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250004849753	0	40	-1.0	-52.37	332.69	4.91	-47.46
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(CC)OC	REAL250004849754	0	40	-1.0	-52.94	317.67	4.26	-48.68
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC	REAL250004849755	0	42	-1.0	-51.31	322.31	5.17	-46.14
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004849756	0	40	-1.0	-51.65	329.42	4.40	-47.25
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250004849757	0	40	-1.0	-52.88	325.46	5.85	-47.03
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004849758	0	33	-1.0	-54.09	291.44	0.57	-53.52
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)COC	REAL250004849759	0	40	-1.0	-47.90	321.03	3.23	-44.67
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250004849760	0	38	-1.0	-52.61	324.09	4.68	-47.93
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250004849761	0	37	-1.0	-49.32	310.92	5.09	-44.23
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004849762	0	40	-1.0	-49.74	329.72	6.09	-43.65
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004849763	0	42	-1.0	-49.59	322.21	5.34	-44.25
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004849764	0	40	-1.0	-53.90	314.10	4.00	-49.90
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CCC	REAL250004849765	0	42	-1.0	-50.56	327.82	5.53	-45.03
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004849766	0	38	-1.0	-50.36	312.09	5.54	-44.82
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004849767	0	40	-1.0	-50.53	324.52	5.83	-44.70
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250004849768	0	37	-1.0	-52.04	311.29	5.14	-46.90
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(CC)CC1	REAL250004849769	0	40	-1.0	-52.85	329.05	6.24	-46.61
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004849770	0	36	-1.0	-51.91	303.89	3.63	-48.28
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004849771	0	40	-1.0	-49.86	327.11	5.90	-43.96
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCOCC	REAL250004849772	0	40	-1.0	-47.82	332.14	3.80	-44.02
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004849773	0	40	-1.0	-51.79	321.52	5.58	-46.21
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250004849774	0	40	-1.0	-49.72	332.42	5.87	-43.85
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004849775	0	38	-1.0	-53.60	314.65	5.65	-47.95
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004849776	0	38	-1.0	-53.44	315.78	5.78	-47.66
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250004849777	0	37	-1.0	-53.02	306.75	5.14	-47.88
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004849778	0	40	-1.0	-51.09	323.10	5.65	-45.44
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004849779	0	37	-1.0	-51.64	299.78	4.93	-46.71
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CSC	REAL250004849780	0	35	-1.0	-50.92	312.27	4.70	-46.22
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004849781	0	40	-1.0	-51.00	323.73	5.76	-45.24
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004849782	0	40	-1.0	-51.02	323.73	5.76	-45.26
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004849783	0	38	-1.0	-47.30	305.74	2.61	-44.69
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004849784	0	37	-1.0	-47.32	315.27	1.45	-45.87
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250004849785	0	38	-1.0	-51.26	325.39	5.83	-45.43
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004849786	0	40	-1.0	-49.71	327.49	5.81	-43.90
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)CC	REAL250004849787	0	42	-1.0	-49.44	333.07	5.80	-43.64
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004849788	0	37	-1.0	-51.80	308.51	5.22	-46.58
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004849789	0	37	-1.0	-51.68	308.52	5.23	-46.45
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004849790	0	37	-1.0	-49.12	309.80	5.08	-44.04
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC	REAL250004849791	0	33	-1.0	-49.38	276.61	3.76	-45.62
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250004849792	0	40	-1.0	-54.51	329.04	5.84	-48.67
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC	REAL250004849793	0	40	-1.0	-51.94	329.91	5.98	-45.96
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C(C)CC	REAL250004849794	0	40	-1.0	-51.46	327.63	5.84	-45.62
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250004849795	0	40	-1.0	-50.04	316.84	5.08	-44.96
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1CC	REAL250004849796	0	40	-1.0	-50.99	324.45	5.99	-45.00
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004849797	0	37	-1.0	-53.30	318.96	5.05	-48.25
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004849798	0	40	-1.0	-50.34	326.89	5.93	-44.41
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004849799	0	38	-1.0	-52.11	319.57	6.02	-46.09
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004849800	0	37	-1.0	-55.88	304.63	5.03	-50.85
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004849801	0	34	-1.0	-48.86	293.81	4.60	-44.26
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004849802	0	38	-1.0	-51.27	321.07	3.16	-48.11
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004849803	0	37	-1.0	-47.56	305.38	5.03	-42.53
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250004849804	0	40	-1.0	-51.85	332.79	5.92	-45.93
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004849805	0	36	-1.0	-44.95	293.99	4.25	-40.70
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CCOC	REAL250004849806	0	38	-1.0	-53.05	323.56	3.42	-49.63
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004849807	0	38	-1.0	-53.30	321.55	4.89	-48.41
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004849808	0	37	-1.0	-49.27	309.93	5.13	-44.14
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004849809	0	37	-1.0	-52.07	315.10	5.35	-46.72
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004849810	0	35	-1.0	-45.51	308.13	4.97	-40.54
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004849811	0	35	-1.0	-58.69	304.10	4.85	-53.84
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250004849812	0	40	-1.0	-49.38	332.57	5.76	-43.62
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004849813	0	38	-1.0	-53.34	321.14	6.09	-47.25
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004849814	0	37	-1.0	-51.17	309.59	5.13	-46.04
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC	REAL250004849815	0	36	-1.0	-48.65	304.58	4.57	-44.08
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004849816	0	37	-1.0	-50.10	314.29	0.59	-49.51
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004849817	0	34	-1.0	-55.44	293.34	4.60	-50.84
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004849818	0	38	-1.0	-52.26	322.14	5.96	-46.30
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004849819	0	37	-1.0	-51.80	308.51	5.22	-46.58
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004849820	0	37	-1.0	-52.59	301.15	3.60	-48.99
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004849821	0	40	-1.0	-50.33	319.86	5.69	-44.64
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250004849822	0	36	-1.0	-54.33	316.97	4.64	-49.69
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250004849823	0	36	-1.0	-52.85	309.98	5.72	-47.13
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004849824	0	35	-1.0	-49.22	297.71	0.02	-49.20
CC(=O)[N-]S(=O)(=O)C1=NC(Br)=CS1	REAL250004849825	0	17	-1.0	-47.51	213.13	-2.52	-50.03
CCC(=O)[N-]S(=O)(=O)C1=NC(Br)=CS1	REAL250004849826	0	20	-1.0	-47.72	233.44	-1.70	-49.42
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004849827	0	34	-1.0	-46.49	299.96	0.70	-45.79
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004849828	0	37	-1.0	-46.45	316.18	1.20	-45.25
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=CC(OC(C)C)=C1	REAL250004849829	0	37	-1.0	-47.10	319.90	1.22	-45.88
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004849830	0	37	-1.0	-46.93	321.25	1.37	-45.56
CC(=O)[N-]S(=O)(=O)C1=CN=CC(OC(C)C)=C1	REAL250004849831	0	30	-1.0	-44.41	269.16	-0.90	-45.31
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004849832	0	36	-1.0	-45.20	309.99	0.58	-44.62
CCCC(=O)[N-]S(=O)(=O)C1=CN=CC(OC(C)C)=C1	REAL250004849833	0	36	-1.0	-44.80	310.86	0.68	-44.12
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004849834	0	37	-1.0	-45.40	320.29	1.45	-43.95
C=CCCC(=O)[N-]S(=O)(=O)C1=CN=CC(OC(C)C)=C1	REAL250004849835	0	37	-1.0	-44.69	323.76	1.24	-43.45
CCC=CC(=O)[N-]S(=O)(=O)C1=CN=CC(OC(C)C)=C1	REAL250004849836	0	37	-1.0	-47.24	324.04	1.28	-45.96
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(OC(C)C)=C1	REAL250004849837	0	37	-1.0	-48.23	319.79	1.28	-46.95
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004849838	0	37	-1.0	-47.11	319.65	1.37	-45.74
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004849839	0	37	-1.0	-46.96	321.34	1.37	-45.59
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004849840	0	37	-1.0	-46.99	321.25	1.37	-45.62
CCC(=O)[N-]S(=O)(=O)C1=CN=CC(OC(C)C)=C1	REAL250004849841	0	33	-1.0	-44.56	289.45	-0.09	-44.65
CC(C)OC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004849842	0	37	-1.0	-46.96	321.34	1.37	-45.59
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCOCC1	REAL250004849843	0	37	-1.0	-55.31	299.33	-0.23	-55.54
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC2CCC1C2	REAL250004849844	0	40	-1.0	-57.09	311.98	2.50	-54.59
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CC=C(F)C=C1	REAL250004849845	0	33	-1.0	-53.48	290.21	2.12	-51.36
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CC=CN=C1	REAL250004849846	0	32	-1.0	-55.80	278.78	0.28	-55.52
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CC=CO1	REAL250004849847	0	30	-1.0	-58.17	266.16	-0.05	-58.22
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849848	0	34	-1.0	-58.00	298.75	1.33	-56.67
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CC=CC=C1F	REAL250004849849	0	33	-1.0	-63.98	288.37	2.12	-61.86
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CC=CC=C1	REAL250004849850	0	33	-1.0	-52.72	275.80	2.10	-50.62
CC(C)CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849851	0	35	-1.0	-46.82	276.50	1.04	-45.78
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCCCC1	REAL250004849852	0	39	-1.0	-55.64	308.34	2.20	-53.44
CCCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849853	0	38	-1.0	-53.85	310.59	1.97	-51.88
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CSC=C1	REAL250004849854	0	30	-1.0	-58.33	274.98	0.93	-57.40
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C=CO1	REAL250004849855	0	33	-1.0	-57.45	284.54	0.72	-56.73
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849856	0	37	-1.0	-56.03	302.00	2.17	-53.86
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=COC=C1	REAL250004849857	0	30	-1.0	-59.29	266.54	-0.06	-59.35
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCC1	REAL250004849858	0	33	-1.0	-55.35	272.90	0.94	-54.41
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCCC1	REAL250004849859	0	36	-1.0	-55.31	290.54	1.54	-53.77
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849860	0	36	-1.0	-58.12	299.84	2.68	-55.44
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CC=CC(F)=C1	REAL250004849861	0	33	-1.0	-57.84	290.14	2.11	-55.73
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CC=CS1	REAL250004849862	0	30	-1.0	-57.43	274.99	0.99	-56.44
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849863	0	38	-1.0	-52.04	299.29	1.44	-50.60
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C=NN1C	REAL250004849864	0	36	-1.0	-57.77	304.57	0.23	-57.54
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=N1	REAL250004849865	0	35	-1.0	-62.30	301.25	0.77	-61.53
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=C1	REAL250004849866	0	36	-1.0	-60.31	305.14	2.71	-57.60
CCOCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849867	0	33	-1.0	-56.75	280.67	-0.13	-56.88
CC(C)=CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849868	0	33	-1.0	-49.36	267.76	0.97	-48.39
CC(C)CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849869	0	38	-1.0	-54.01	306.67	1.71	-52.30
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C=N1	REAL250004849870	0	33	-1.0	-57.44	288.22	-0.25	-57.69
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC=CCC1	REAL250004849871	0	37	-1.0	-54.92	300.15	2.10	-52.82
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=C(C)O1	REAL250004849872	0	36	-1.0	-58.00	306.38	1.53	-56.47
N#CCSCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849873	0	31	-1.0	-57.01	289.98	0.71	-56.30
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849874	0	34	-1.0	-60.28	287.89	1.90	-58.38
COC(=O)NCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849875	0	34	-1.0	-49.77	295.60	-3.26	-53.03
CSC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849876	0	33	-1.0	-49.47	279.79	0.71	-48.76
CCSCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849877	0	36	-1.0	-51.65	312.30	1.77	-49.88
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)O1	REAL250004849878	0	36	-1.0	-58.72	309.63	1.55	-57.17
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=C1	REAL250004849879	0	36	-1.0	-52.74	308.25	-0.33	-53.07
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1COCCO1	REAL250004849880	0	35	-1.0	-55.95	290.99	-1.06	-57.01
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849881	0	35	-1.0	-51.64	300.21	1.33	-50.31
COCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849882	0	36	-1.0	-55.62	301.27	-0.52	-56.14
CCOC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849883	0	36	-1.0	-50.63	293.08	0.63	-50.00
CCOCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849884	0	39	-1.0	-55.54	323.13	0.45	-55.09
CC(C)OCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849885	0	39	-1.0	-52.09	321.90	0.43	-51.66
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849886	0	34	-1.0	-64.21	289.16	0.49	-63.72
O=C(COCC1CC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849887	0	37	-1.0	-57.26	312.42	1.46	-55.80
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C=C1	REAL250004849888	0	36	-1.0	-59.70	305.20	2.74	-56.96
O=C(CC1CCCC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849889	0	39	-1.0	-54.83	309.37	2.26	-52.57
CC1CC1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849890	0	33	-1.0	-56.12	278.00	1.10	-55.02
CCC(CC)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849891	0	38	-1.0	-53.79	300.63	2.22	-51.57
CCCCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849892	0	41	-1.0	-53.64	332.09	2.75	-50.89
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849893	0	36	-1.0	-61.53	306.89	-2.03	-63.56
O=C(CC1CCCO1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849894	0	37	-1.0	-59.86	302.19	0.60	-59.26
CCOC1CC1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849895	0	37	-1.0	-53.65	312.18	0.33	-53.32
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849896	0	34	-1.0	-49.80	290.19	0.65	-49.15
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849897	0	36	-1.0	-45.82	297.21	-1.77	-47.59
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)O1	REAL250004849898	0	33	-1.0	-58.99	288.14	0.78	-58.21
C=CCSCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849899	0	34	-1.0	-55.13	303.44	1.53	-53.60
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)OC=C1	REAL250004849900	0	33	-1.0	-58.43	284.05	0.59	-57.84
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)N1C	REAL250004849901	0	37	-1.0	-60.94	307.11	2.37	-58.57
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849902	0	36	-1.0	-53.91	308.33	1.57	-52.34
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849903	0	36	-1.0	-53.21	308.58	0.61	-52.60
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849904	0	36	-1.0	-63.37	302.37	-0.34	-63.71
CC(C)SCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849905	0	36	-1.0	-55.53	308.90	1.60	-53.93
CSCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849906	0	30	-1.0	-54.93	269.16	0.07	-54.86
CCC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849907	0	35	-1.0	-47.90	276.95	1.01	-46.89
CSCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849908	0	33	-1.0	-51.54	290.83	0.88	-50.66
CC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849909	0	35	-1.0	-54.94	286.39	0.86	-54.08
CCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849910	0	35	-1.0	-53.89	289.10	1.19	-52.70
O=C(CC1CC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849911	0	33	-1.0	-54.36	277.05	1.18	-53.18
CCCSCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849912	0	36	-1.0	-54.96	312.12	1.77	-53.19
CC(=CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CC1	REAL250004849913	0	37	-1.0	-56.16	303.18	2.35	-53.81
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849914	0	37	-1.0	-57.46	300.83	2.22	-55.24
COC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849915	0	33	-1.0	-50.24	271.22	-0.33	-50.57
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=C1	REAL250004849916	0	36	-1.0	-54.88	304.61	0.78	-54.10
CCOC(CC)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849917	0	39	-1.0	-51.03	310.21	1.31	-49.72
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849918	0	39	-1.0	-48.96	310.97	2.50	-46.46
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849919	0	32	-1.0	-62.56	279.81	-3.19	-65.75
COC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849920	0	33	-1.0	-50.24	271.22	-0.33	-50.57
CC(CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CC1	REAL250004849921	0	39	-1.0	-53.60	314.16	2.44	-51.16
CC(C)OCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849922	0	36	-1.0	-57.13	300.95	0.60	-56.53
C=CCCOCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849923	0	37	-1.0	-56.27	314.98	1.23	-55.04
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CNC(=O)C1	REAL250004849924	0	34	-1.0	-50.30	286.72	-2.76	-53.06
CCCOCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849925	0	36	-1.0	-56.65	302.17	0.67	-55.98
COCCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849926	0	39	-1.0	-53.13	322.77	0.26	-52.87
CCC(OC)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849927	0	36	-1.0	-50.43	288.20	0.39	-50.04
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849928	0	33	-1.0	-53.91	282.74	0.22	-53.69
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C=N1	REAL250004849929	0	36	-1.0	-57.07	308.78	0.43	-56.64
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849930	0	38	-1.0	-55.85	300.76	1.34	-54.51
COC(C)CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849931	0	36	-1.0	-55.79	298.91	0.19	-55.60
CCCC(C)CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849932	0	41	-1.0	-53.45	324.06	2.40	-51.05
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCCOC1	REAL250004849933	0	37	-1.0	-53.01	299.34	-0.19	-53.20
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CSC=N1	REAL250004849934	0	29	-1.0	-60.61	269.44	-1.14	-61.75
CCC=C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849935	0	36	-1.0	-50.67	289.28	1.90	-48.77
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)N=CO1	REAL250004849936	0	32	-1.0	-58.65	278.98	-2.75	-61.40
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCCC1	REAL250004849937	0	39	-1.0	-49.80	300.11	2.09	-47.71
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=COC=N1	REAL250004849938	0	29	-1.0	-58.93	260.99	-3.54	-62.47
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849939	0	40	-1.0	-55.18	322.00	2.85	-52.33
COCC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849940	0	36	-1.0	-45.55	291.66	-0.53	-46.08
C=CCOCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849941	0	34	-1.0	-57.01	293.58	0.44	-56.57
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849942	0	36	-1.0	-59.30	306.32	0.33	-58.97
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C=N1	REAL250004849943	0	36	-1.0	-57.42	309.74	0.62	-56.80
CCCCOCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849944	0	39	-1.0	-56.43	323.67	1.45	-54.98
CSCC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849945	0	36	-1.0	-45.53	301.43	1.51	-44.02
C=CCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849946	0	33	-1.0	-53.50	280.41	0.97	-52.53
O=C(CCC1CC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849947	0	36	-1.0	-53.96	299.28	1.99	-51.97
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849948	0	38	-1.0	-47.20	292.85	1.54	-45.66
CC(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C(C)(C)C	REAL250004849949	0	41	-1.0	-46.24	304.74	1.85	-44.39
COC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849950	0	36	-1.0	-58.53	292.55	0.06	-58.47
CCCC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849951	0	38	-1.0	-48.12	298.45	1.77	-46.35
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849952	0	41	-1.0	-54.34	322.83	2.10	-52.24
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC=CC1	REAL250004849953	0	34	-1.0	-54.86	281.64	1.42	-53.44
O=C(CC1CCOC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849954	0	37	-1.0	-54.01	300.31	-0.32	-54.33
CC(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1=CC=CO1	REAL250004849955	0	36	-1.0	-57.68	306.95	1.84	-55.84
O=C(CC1CCC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849956	0	36	-1.0	-54.81	293.94	1.71	-53.10
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849957	0	41	-1.0	-52.24	313.52	1.92	-50.32
CCC=CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849958	0	33	-1.0	-49.65	272.95	1.08	-48.57
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849959	0	35	-1.0	-55.02	295.04	0.91	-54.11
CCC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250004849960	0	36	-1.0	-56.66	297.43	1.77	-54.89
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)O1	REAL250004849961	0	36	-1.0	-59.38	306.02	1.41	-57.97
O=C(CCC1CCC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849962	0	39	-1.0	-54.23	315.90	2.51	-51.72
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=COCC1	REAL250004849963	0	32	-1.0	-56.36	273.88	-0.49	-56.85
CC(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CC1	REAL250004849964	0	36	-1.0	-54.13	296.64	1.77	-52.36
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849965	0	36	-1.0	-54.87	308.32	1.39	-53.48
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849966	0	35	-1.0	-60.80	295.61	0.77	-60.03
CCC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCC1	REAL250004849967	0	39	-1.0	-57.41	309.89	1.96	-55.45
CCOCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849968	0	36	-1.0	-51.76	301.63	-0.32	-52.08
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCC1	REAL250004849969	0	36	-1.0	-56.56	291.24	1.47	-55.09
C=CCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849970	0	36	-1.0	-53.86	301.91	1.75	-52.11
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC12CCCC2	REAL250004849971	0	40	-1.0	-56.93	319.19	2.92	-54.01
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC(F)(F)C1	REAL250004849972	0	33	-1.0	-49.52	286.07	1.10	-48.42
CCCC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250004849973	0	39	-1.0	-57.24	318.67	2.57	-54.67
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CCCC1	REAL250004849974	0	34	-1.0	-58.19	284.25	1.57	-56.62
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=C1	REAL250004849975	0	34	-1.0	-63.98	292.98	1.58	-62.40
O=C(C=C1CCC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849976	0	34	-1.0	-57.87	285.28	1.64	-56.23
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCCO1	REAL250004849977	0	37	-1.0	-57.22	300.74	-0.20	-57.42
CCC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)COC1	REAL250004849978	0	37	-1.0	-49.39	293.33	-0.38	-49.77
COCC(C)CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849979	0	39	-1.0	-54.76	317.27	0.09	-54.67
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849980	0	35	-1.0	-54.85	300.94	0.84	-54.01
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849981	0	35	-1.0	-55.58	295.06	0.85	-54.73
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849982	0	39	-1.0	-56.49	310.29	2.18	-54.31
CC=C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849983	0	33	-1.0	-50.75	268.71	1.08	-49.67
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC12CCC2	REAL250004849984	0	37	-1.0	-56.42	301.90	2.35	-54.07
CCC(CC)CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849985	0	41	-1.0	-54.30	316.69	2.15	-52.15
CCC(=CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2)CC	REAL250004849986	0	39	-1.0	-49.10	308.25	2.40	-46.70
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=C1	REAL250004849987	0	35	-1.0	-56.28	300.15	0.91	-55.37
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250004849988	0	40	-1.0	-57.49	322.43	2.86	-54.63
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250004849989	0	39	-1.0	-57.79	313.02	2.09	-55.70
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCSC1	REAL250004849990	0	34	-1.0	-50.12	288.99	1.24	-48.88
CC1CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250004849991	0	36	-1.0	-55.75	293.83	1.60	-54.15
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250004849992	0	33	-1.0	-56.06	276.37	1.13	-54.93
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=C1	REAL250004849993	0	36	-1.0	-60.00	307.68	1.38	-58.62
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849994	0	40	-1.0	-53.81	327.14	3.29	-50.52
CSC=CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849995	0	31	-1.0	-48.64	273.93	0.62	-48.02
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C(C1CC1)C1CC1	REAL250004849996	0	40	-1.0	-48.51	319.99	3.29	-45.22
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004849997	0	36	-1.0	-55.26	293.39	1.60	-53.66
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)N=C1	REAL250004849998	0	35	-1.0	-61.55	301.02	0.79	-60.76
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)O1	REAL250004849999	0	36	-1.0	-57.33	308.85	1.60	-55.73
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850000	0	39	-1.0	-52.75	318.13	0.05	-52.70
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850001	0	33	-1.0	-56.13	286.86	0.76	-55.37
CSC(C)CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850002	0	36	-1.0	-55.99	306.65	1.43	-54.56
CCC(SC)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850003	0	36	-1.0	-49.64	297.88	1.70	-47.94
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCCCO1	REAL250004850004	0	37	-1.0	-58.77	300.39	0.94	-57.83
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCC1	REAL250004850005	0	37	-1.0	-58.19	302.39	2.23	-55.96
CCC(C)OCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850006	0	39	-1.0	-57.49	321.71	1.41	-56.08
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850007	0	36	-1.0	-48.68	284.90	1.62	-47.06
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C12CCC(CC1)C2	REAL250004850008	0	40	-1.0	-58.05	314.86	2.48	-55.57
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)COC1	REAL250004850009	0	34	-1.0	-57.42	283.19	-1.25	-58.67
CC1CCCC1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850010	0	39	-1.0	-56.38	309.96	2.15	-54.23
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850011	0	39	-1.0	-57.71	314.98	0.99	-56.72
C#CCCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850012	0	37	-1.0	-53.66	316.38	2.49	-51.17
COCC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250004850013	0	37	-1.0	-59.19	307.22	0.89	-58.30
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)OC=N1	REAL250004850014	0	32	-1.0	-55.05	278.84	-2.77	-57.82
CC(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)=C1CCCC1	REAL250004850015	0	40	-1.0	-59.04	318.58	2.96	-56.08
C#CCOCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850016	0	35	-1.0	-52.36	307.41	0.23	-52.13
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250004850017	0	39	-1.0	-55.62	310.77	2.16	-53.46
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CC=[N+]([O-])C=C1	REAL250004850018	0	33	-1.0	-53.88	291.22	0.65	-53.23
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CN=CN=C1	REAL250004850019	0	31	-1.0	-50.88	273.64	0.07	-50.81
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850020	0	41	-1.0	-56.64	316.70	1.81	-54.83
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CCOCC1	REAL250004850021	0	35	-1.0	-57.03	290.81	-0.18	-57.21
CC#CCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850022	0	37	-1.0	-56.37	316.71	2.67	-53.70
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCOC1	REAL250004850023	0	37	-1.0	-57.14	299.24	-0.50	-57.64
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1C=CCCC1	REAL250004850024	0	37	-1.0	-55.50	299.52	2.11	-53.39
COC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCC1	REAL250004850025	0	37	-1.0	-48.36	293.03	-0.20	-48.56
CC(=O)NCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850026	0	33	-1.0	-51.25	284.78	-2.68	-53.93
C#CCCCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850027	0	40	-1.0	-55.46	337.88	3.27	-52.19
COC(C)CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850028	0	39	-1.0	-55.11	320.81	0.26	-54.85
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850029	0	41	-1.0	-47.30	310.86	2.17	-45.13
C=CCC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCC1	REAL250004850030	0	40	-1.0	-55.68	317.48	3.08	-52.60
C#CCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850031	0	34	-1.0	-55.53	294.88	1.71	-53.82
CC1(CC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250004850032	0	36	-1.0	-53.91	297.03	1.65	-52.26
CCC(C)CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850033	0	38	-1.0	-53.56	302.56	1.64	-51.92
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850034	0	33	-1.0	-56.05	278.38	1.09	-54.96
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850035	0	35	-1.0	-58.91	301.23	1.04	-57.87
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=CO1	REAL250004850036	0	33	-1.0	-59.66	288.37	0.77	-58.89
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850037	0	33	-1.0	-61.77	285.26	-0.89	-62.66
CC1CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CO1	REAL250004850038	0	37	-1.0	-51.88	301.48	-0.24	-52.12
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850039	0	35	-1.0	-47.94	285.20	1.01	-46.93
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850040	0	36	-1.0	-54.50	304.54	1.07	-53.43
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CCCCCC1	REAL250004850041	0	40	-1.0	-58.86	314.70	2.84	-56.02
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850042	0	33	-1.0	-55.33	286.85	0.59	-54.74
COC(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C(C)C	REAL250004850043	0	39	-1.0	-48.90	307.34	1.69	-47.21
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1(F)CCCC1	REAL250004850044	0	36	-1.0	-54.29	295.27	1.57	-52.72
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850045	0	33	-1.0	-49.23	269.57	1.15	-48.08
O=C(CC1C=CCCC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850046	0	40	-1.0	-56.38	318.28	2.78	-53.60
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850047	0	37	-1.0	-56.25	304.36	1.17	-55.08
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CC=NC=N1	REAL250004850048	0	31	-1.0	-55.16	274.57	-0.04	-55.20
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCC(F)C1	REAL250004850049	0	36	-1.0	-53.38	296.78	1.64	-51.74
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1(F)CCC1	REAL250004850050	0	33	-1.0	-47.05	270.91	1.01	-46.04
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@H]1C[C@@H]1C(F)F	REAL250004850051	0	33	-1.0	-51.01	283.02	1.40	-49.61
CCCCC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850052	0	41	-1.0	-48.09	319.95	2.56	-45.53
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850053	0	32	-1.0	-50.02	277.76	-1.19	-51.21
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850054	0	39	-1.0	-50.23	300.35	0.77	-49.46
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=NC=CS1	REAL250004850055	0	29	-1.0	-56.53	270.18	-1.00	-57.53
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850056	0	36	-1.0	-39.19	290.76	1.12	-38.07
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850057	0	39	-1.0	-52.08	303.26	0.78	-51.30
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C=CO1	REAL250004850058	0	36	-1.0	-57.98	306.02	1.50	-56.48
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C=CN1C	REAL250004850059	0	37	-1.0	-64.03	309.01	2.03	-62.00
O=C(CCC(F)F)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850060	0	32	-1.0	-52.78	280.26	0.68	-52.10
CC=C(CC)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850061	0	36	-1.0	-51.06	289.68	1.78	-49.28
O=C(CC1OCCO1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850062	0	35	-1.0	-56.79	293.23	-0.93	-57.72
COC(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CC1	REAL250004850063	0	37	-1.0	-57.27	311.29	1.19	-56.08
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=CC=N1	REAL250004850064	0	35	-1.0	-55.43	300.51	0.88	-54.55
CC(C)(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C(F)F	REAL250004850065	0	35	-1.0	-51.07	296.16	1.04	-50.03
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850066	0	37	-1.0	-54.13	301.21	-0.24	-54.37
CSC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250004850067	0	34	-1.0	-47.54	292.61	1.67	-45.87
CCC(C)CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850068	0	41	-1.0	-54.04	324.89	2.36	-51.68
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250004850069	0	39	-1.0	-55.91	313.19	2.05	-53.86
CC1=COC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=C1C	REAL250004850070	0	36	-1.0	-58.80	304.32	1.23	-57.57
O=C(COC(F)F)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850071	0	30	-1.0	-54.26	270.42	-0.74	-55.00
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=N1	REAL250004850072	0	32	-1.0	-56.66	282.49	-1.92	-58.58
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850073	0	36	-1.0	-59.95	310.09	1.39	-58.56
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC=CCC1	REAL250004850074	0	40	-1.0	-48.09	308.05	2.49	-45.60
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850075	0	40	-1.0	-54.40	317.73	2.93	-51.47
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850076	0	36	-1.0	-49.61	291.02	1.90	-47.71
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC1(F)F	REAL250004850077	0	30	-1.0	-53.92	268.11	0.62	-53.30
CC(C)CCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850078	0	41	-1.0	-54.04	328.16	2.48	-51.56
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=NSC=C1	REAL250004850079	0	29	-1.0	-58.77	268.72	-0.60	-59.37
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850080	0	35	-1.0	-52.69	298.86	1.18	-51.51
CCC(C)=CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850081	0	36	-1.0	-49.09	289.47	1.73	-47.36
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850082	0	36	-1.0	-54.59	295.30	1.25	-53.34
O=C(CSC1CC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850083	0	34	-1.0	-48.67	292.90	1.83	-46.84
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@H]1C[C@@H]1C1CC1	REAL250004850084	0	37	-1.0	-56.62	310.57	2.69	-53.93
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850085	0	39	-1.0	-55.53	315.69	1.94	-53.59
CCC1CC1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850086	0	36	-1.0	-55.35	293.92	1.81	-53.54
CC(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C(C)(F)F	REAL250004850087	0	35	-1.0	-53.09	286.38	1.13	-51.96
N#CCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850088	0	33	-1.0	-57.58	288.45	0.93	-56.65
N#CC1(CC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250004850089	0	34	-1.0	-62.53	294.09	1.23	-61.30
CCCC(OC)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850090	0	39	-1.0	-50.61	309.19	1.14	-49.47
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=N1	REAL250004850091	0	33	-1.0	-65.22	287.59	-0.29	-65.51
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850092	0	39	-1.0	-56.19	321.06	2.66	-53.53
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CN=CS1	REAL250004850093	0	29	-1.0	-48.95	262.00	-0.82	-49.77
O=C(CCCC1CC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850094	0	39	-1.0	-54.00	320.78	2.77	-51.23
CC1CC1CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850095	0	36	-1.0	-54.63	298.49	1.86	-52.77
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)N=N1	REAL250004850096	0	32	-1.0	-58.51	283.10	-1.76	-60.27
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850097	0	33	-1.0	-58.28	282.93	1.57	-56.71
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850098	0	37	-1.0	-53.98	309.99	1.94	-52.04
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1(F)CCOC1	REAL250004850099	0	34	-1.0	-52.25	286.29	-1.05	-53.30
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1(CCF)CC1	REAL250004850100	0	36	-1.0	-54.59	303.99	1.93	-52.66
CC(C)(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CC1	REAL250004850101	0	39	-1.0	-56.27	310.14	2.10	-54.17
CC1CC=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250004850102	0	40	-1.0	-58.00	320.37	2.88	-55.12
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)N=N1	REAL250004850103	0	34	-1.0	-59.24	296.25	-0.35	-59.59
CC(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CCC1	REAL250004850104	0	39	-1.0	-55.69	313.19	2.26	-53.43
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850105	0	36	-1.0	-65.37	306.04	0.35	-65.02
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)N(C)N=C1	REAL250004850106	0	36	-1.0	-54.08	301.12	0.86	-53.22
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004850107	0	32	-1.0	-43.24	277.74	0.81	-42.43
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC2C=CC1C2	REAL250004850108	0	38	-1.0	-56.33	304.60	2.40	-53.93
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCC2CC2C1	REAL250004850109	0	40	-1.0	-55.24	315.46	2.86	-52.38
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC12CC2	REAL250004850110	0	34	-1.0	-56.48	289.12	1.92	-54.56
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1(F)F	REAL250004850111	0	33	-1.0	-54.84	287.22	1.29	-53.55
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C(F)=C1CCC1	REAL250004850112	0	34	-1.0	-55.24	291.58	1.70	-53.54
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1F	REAL250004850113	0	33	-1.0	-51.31	282.54	1.19	-50.12
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850114	0	39	-1.0	-53.75	311.41	1.74	-52.01
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC2(CCC2)C1	REAL250004850115	0	40	-1.0	-55.88	321.78	2.79	-53.09
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=N1	REAL250004850116	0	36	-1.0	-65.47	308.90	0.57	-64.90
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1(F)CC1	REAL250004850117	0	30	-1.0	-46.79	255.38	0.53	-46.26
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850118	0	40	-1.0	-56.44	325.43	2.93	-53.51
COC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250004850119	0	34	-1.0	-47.71	279.21	-0.33	-48.04
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCC(=O)C1	REAL250004850120	0	35	-1.0	-51.68	293.17	0.65	-51.03
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=N1	REAL250004850121	0	36	-1.0	-63.90	308.20	0.41	-63.49
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1(CF)CCC1	REAL250004850122	0	36	-1.0	-57.64	295.69	1.84	-55.80
N#CCCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850123	0	36	-1.0	-54.01	309.95	1.71	-52.30
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1(CF)CC1	REAL250004850124	0	33	-1.0	-58.22	280.55	1.52	-56.70
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1C[C@H]1C1CCC1	REAL250004850125	0	40	-1.0	-50.40	318.32	3.21	-47.19
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@]12C[C@H]1COC2	REAL250004850126	0	35	-1.0	-57.60	293.02	-0.36	-57.96
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850127	0	41	-1.0	-56.14	322.26	2.10	-54.04
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC2CC2C1	REAL250004850128	0	37	-1.0	-55.63	300.46	2.28	-53.35
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCCC2CC21	REAL250004850129	0	40	-1.0	-55.83	315.40	2.78	-53.05
CC1=C(CC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)OC=C1	REAL250004850130	0	36	-1.0	-56.84	307.43	1.41	-55.43
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850131	0	39	-1.0	-56.06	310.94	1.91	-54.15
O=C(COCC(F)F)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850132	0	33	-1.0	-62.42	293.69	0.17	-62.25
CCCC=CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850133	0	36	-1.0	-49.53	294.45	1.86	-47.67
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850134	0	33	-1.0	-59.10	285.41	0.61	-58.49
COCC(OC)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850135	0	37	-1.0	-48.66	301.73	-0.88	-49.54
COC1CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250004850136	0	37	-1.0	-58.10	306.32	-0.09	-58.19
CC(CF)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850137	0	32	-1.0	-42.62	264.62	0.49	-42.13
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1COC(=O)N1	REAL250004850138	0	32	-1.0	-53.24	278.49	-3.70	-56.94
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850139	0	36	-1.0	-54.49	306.98	2.17	-52.32
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850139	1	37	0.0	-49.18	310.47	2.70	-46.48
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@H]1[C@@H]2COC[C@@H]21	REAL250004850140	0	35	-1.0	-54.83	292.88	-0.22	-55.05
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@H]1C[C@H]2C[C@H]2C1	REAL250004850141	0	37	-1.0	-55.58	300.57	2.31	-53.27
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC2(CC2)C1	REAL250004850142	0	37	-1.0	-56.06	304.85	2.29	-53.77
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850143	0	36	-1.0	-58.01	308.09	0.54	-57.47
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850144	0	32	-1.0	-52.66	280.29	-0.01	-52.67
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@H]1CCC(=O)O1	REAL250004850145	0	33	-1.0	-61.54	284.49	0.82	-60.72
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C12CC1CCCC2	REAL250004850146	0	40	-1.0	-58.44	315.70	2.77	-55.67
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850147	0	39	-1.0	-59.04	314.41	0.98	-58.06
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC(C2CC2)C1	REAL250004850148	0	40	-1.0	-56.97	325.69	3.12	-53.85
CC1C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1C1CC1	REAL250004850149	0	40	-1.0	-56.27	322.22	3.14	-53.13
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCCC12CC2	REAL250004850150	0	40	-1.0	-57.21	319.91	2.73	-54.48
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CC=CN=N1	REAL250004850151	0	31	-1.0	-58.94	274.60	-0.95	-59.89
COCC=CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850152	0	34	-1.0	-50.69	285.22	-0.64	-51.33
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=CO1	REAL250004850153	0	31	-1.0	-51.83	287.28	0.48	-51.35
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850154	0	32	-1.0	-59.87	279.45	-0.16	-60.03
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850155	0	40	-1.0	-56.90	328.98	3.28	-53.62
CN1N=NC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=N1	REAL250004850156	0	31	-1.0	-57.84	277.48	-2.35	-60.19
CC1=COC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=C1	REAL250004850157	0	33	-1.0	-58.54	288.12	0.64	-57.90
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)NC=N1	REAL250004850158	0	33	-1.0	-56.33	282.93	-0.02	-56.35
CCCC(CC)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850159	0	41	-1.0	-47.21	314.56	3.02	-44.19
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1C2(CC2)C12CC2	REAL250004850160	0	38	-1.0	-58.16	321.61	3.40	-54.76
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCC=CCC1	REAL250004850161	0	40	-1.0	-54.91	314.33	2.69	-52.22
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850162	0	40	-1.0	-54.69	330.77	3.46	-51.23
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850163	0	39	-1.0	-45.03	300.13	1.90	-43.13
O=C(COC1CC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850164	0	34	-1.0	-50.97	282.73	0.68	-50.29
CC1COC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250004850165	0	37	-1.0	-52.19	294.35	0.80	-51.39
C=C1CCC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250004850166	0	40	-1.0	-54.86	320.64	2.63	-52.23
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1(C2CC2)CCC1	REAL250004850167	0	40	-1.0	-57.27	315.56	3.14	-54.13
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1(C2CC2)CC1	REAL250004850168	0	37	-1.0	-56.00	300.56	2.60	-53.40
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850169	0	40	-1.0	-48.98	310.11	2.64	-46.34
C#CCSCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850170	0	32	-1.0	-56.41	296.40	1.49	-54.92
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=NC=CC=N1	REAL250004850171	0	31	-1.0	-65.17	275.21	-0.65	-65.82
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1C2CCC(=O)C21	REAL250004850172	0	36	-1.0	-52.63	294.51	1.19	-51.44
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850173	0	32	-1.0	-52.98	281.10	0.03	-52.95
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@]12C[C@H]1CCC2	REAL250004850174	0	37	-1.0	-58.38	302.04	2.26	-56.12
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850175	0	40	-1.0	-54.84	318.13	2.80	-52.04
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C=CCC1	REAL250004850176	0	37	-1.0	-55.15	301.64	1.95	-53.20
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850177	0	39	-1.0	-52.59	317.64	2.21	-50.38
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CC=C(F)O1	REAL250004850178	0	30	-1.0	-51.56	272.66	0.08	-51.48
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC=CC1	REAL250004850179	0	37	-1.0	-48.50	292.89	1.98	-46.52
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850180	0	36	-1.0	-54.42	305.71	-2.04	-56.46
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC2CCCC21	REAL250004850181	0	40	-1.0	-57.53	315.39	2.68	-54.85
CC1(CCC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250004850182	0	39	-1.0	-54.28	315.55	2.34	-51.94
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCC1F	REAL250004850183	0	33	-1.0	-58.78	278.11	0.98	-57.80
COC1(CC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250004850184	0	37	-1.0	-57.29	308.90	0.65	-56.64
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1C[C@H]1CF	REAL250004850185	0	33	-1.0	-51.50	276.56	1.26	-50.24
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850186	0	35	-1.0	-49.44	291.53	0.94	-48.50
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC=CCO1	REAL250004850187	0	35	-1.0	-58.21	291.95	0.80	-57.41
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850188	0	36	-1.0	-57.06	300.62	1.80	-55.26
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850189	0	39	-1.0	-47.37	315.73	2.49	-44.88
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850190	0	31	-1.0	-43.54	269.32	0.88	-42.66
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850191	0	34	-1.0	-55.98	296.70	0.82	-55.16
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850192	0	31	-1.0	-62.95	273.67	0.72	-62.23
C=C(C)CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850193	0	36	-1.0	-53.59	302.02	1.64	-51.95
CCC(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C(C)C	REAL250004850194	0	41	-1.0	-46.69	309.26	2.82	-43.87
CC(=CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C(C)C	REAL250004850195	0	39	-1.0	-49.22	306.32	2.21	-47.01
CC(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)=C1CC1	REAL250004850196	0	34	-1.0	-58.07	290.99	1.99	-56.08
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC(F)C1	REAL250004850197	0	33	-1.0	-55.68	279.49	1.04	-54.64
CCC(F)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850198	0	32	-1.0	-46.34	266.25	0.52	-45.82
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250004850199	0	39	-1.0	-56.92	312.11	2.12	-54.80
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850200	0	37	-1.0	-64.66	310.91	1.27	-63.39
C#CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCCC1	REAL250004850201	0	38	-1.0	-50.42	305.92	2.49	-47.93
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC(C#N)C1	REAL250004850202	0	37	-1.0	-58.96	311.68	1.83	-57.13
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850203	0	36	-1.0	-55.38	306.38	0.14	-55.24
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCO1	REAL250004850204	0	35	-1.0	-55.84	292.01	0.31	-55.53
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850205	0	37	-1.0	-60.85	308.83	2.87	-57.98
NC(=O)CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850206	0	33	-1.0	-54.01	283.78	-3.53	-57.54
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC1F	REAL250004850207	0	30	-1.0	-50.76	263.41	0.53	-50.23
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850208	0	31	-1.0	-55.35	276.43	-1.19	-56.54
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850209	0	39	-1.0	-53.99	318.57	2.36	-51.63
O=C(C=CC1CC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850210	0	34	-1.0	-56.67	291.66	1.84	-54.83
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C(F)CC1CC1	REAL250004850211	0	36	-1.0	-52.85	305.72	2.01	-50.84
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1COC(=O)N1	REAL250004850212	0	32	-1.0	-46.69	270.11	-3.70	-50.39
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@H]1COC(=O)N1	REAL250004850213	0	32	-1.0	-53.30	278.53	-3.73	-57.03
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850214	0	37	-1.0	-57.99	307.45	2.55	-55.44
O=C(CCOC1CC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850215	0	37	-1.0	-51.82	312.07	0.48	-51.34
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC(F)C1	REAL250004850216	0	36	-1.0	-56.94	297.78	1.58	-55.36
CCSC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850217	0	36	-1.0	-49.93	301.36	1.60	-48.33
CC(CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C(F)F	REAL250004850218	0	35	-1.0	-52.47	295.73	1.20	-51.27
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850219	0	33	-1.0	-56.05	278.38	1.09	-54.96
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850220	0	38	-1.0	-46.66	304.95	1.80	-44.86
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850221	0	33	-1.0	-51.89	297.43	1.50	-50.39
CCC(CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2)OC	REAL250004850222	0	39	-1.0	-55.17	314.80	0.83	-54.34
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850223	0	39	-1.0	-49.82	310.09	2.45	-47.37
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C12CC(C1)CO2	REAL250004850224	0	35	-1.0	-57.74	290.30	-0.39	-58.13
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1CC=CCC1	REAL250004850225	0	37	-1.0	-54.90	300.17	2.09	-52.81
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850226	0	35	-1.0	-54.51	296.73	0.79	-53.72
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850227	0	34	-1.0	-52.91	295.82	0.65	-52.26
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850228	0	36	-1.0	-47.00	303.57	1.04	-45.96
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250004850229	0	36	-1.0	-55.75	299.09	1.58	-54.17
CCSCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850230	0	33	-1.0	-55.33	290.63	0.97	-54.36
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)O1	REAL250004850231	0	37	-1.0	-52.68	295.07	0.96	-51.72
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850232	0	37	-1.0	-50.37	312.07	1.80	-48.57
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850233	0	40	-1.0	-54.90	318.24	2.79	-52.11
CC1=CCC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250004850234	0	40	-1.0	-55.09	320.66	2.72	-52.37
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850235	0	37	-1.0	-55.64	299.93	2.33	-53.31
CCC=CC=CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850236	0	37	-1.0	-49.96	308.13	2.52	-47.44
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850237	0	37	-1.0	-54.88	302.14	2.16	-52.72
O=C(CCCCCF)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850238	0	38	-1.0	-54.95	317.19	2.11	-52.84
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC(=O)CO1	REAL250004850239	0	33	-1.0	-47.40	276.83	-0.78	-48.18
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@]12C[C@H]1[C@H](F)C2	REAL250004850240	0	34	-1.0	-59.34	291.96	1.75	-57.59
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850241	0	40	-1.0	-55.01	319.87	3.01	-52.00
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CCCOC1	REAL250004850242	0	35	-1.0	-56.39	290.90	-0.16	-56.55
C=CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCC1	REAL250004850243	0	37	-1.0	-50.22	292.76	2.27	-47.95
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CC4CCC3O4)C[C@H]12	REAL250004850244	0	37	-1.0	-50.81	296.42	2.30	-48.51
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1COC(=O)O1	REAL250004850245	0	31	-1.0	-55.19	274.77	-0.02	-55.21
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850246	0	33	-1.0	-57.07	279.05	-0.39	-57.46
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004850247	0	37	-1.0	-55.96	299.42	2.19	-53.77
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=C1	REAL250004850248	0	35	-1.0	-62.06	301.14	0.82	-61.24
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=NN1C	REAL250004850249	0	36	-1.0	-65.97	307.00	0.20	-65.77
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850250	0	40	-1.0	-55.00	326.45	3.11	-51.89
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1CC1(F)F	REAL250004850251	0	30	-1.0	-47.36	259.71	0.66	-46.70
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@H]1CC1(F)F	REAL250004850252	0	30	-1.0	-47.51	259.75	0.64	-46.87
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CC4CCC3O4)C[C@@H]12	REAL250004850253	0	37	-1.0	-51.55	297.67	2.32	-49.23
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1CCC(=O)O1	REAL250004850254	0	33	-1.0	-53.74	276.25	0.90	-52.84
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C(F)C1CCC1	REAL250004850255	0	36	-1.0	-53.55	298.35	1.70	-51.85
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C12CC(C1)OC2	REAL250004850256	0	35	-1.0	-53.64	290.48	-0.53	-54.17
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)[C@H]1C	REAL250004850257	0	36	-1.0	-48.20	280.36	1.83	-46.37
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850258	0	37	-1.0	-50.11	290.38	-0.35	-50.46
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1C[C@@H]1C(F)F	REAL250004850259	0	33	-1.0	-53.40	283.69	1.39	-52.01
N#CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC(=O)C1	REAL250004850260	0	33	-1.0	-51.48	294.96	0.20	-51.28
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C=CCCC1	REAL250004850261	0	40	-1.0	-55.39	316.46	2.53	-52.86
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1(C2CCC2)CC1	REAL250004850262	0	40	-1.0	-51.29	310.91	2.99	-48.30
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850263	0	38	-1.0	-53.66	311.63	1.73	-51.93
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850264	0	32	-1.0	-59.30	281.15	1.51	-57.79
C#CCOCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850265	0	32	-1.0	-58.85	286.46	0.40	-58.45
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850266	0	32	-1.0	-50.40	271.61	1.61	-48.79
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@H]1CC(=O)N1	REAL250004850267	0	31	-1.0	-53.56	270.32	-3.96	-57.52
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1C2C3CC1CC32	REAL250004850268	0	38	-1.0	-51.07	295.75	2.64	-48.43
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250004850269	0	37	-1.0	-56.61	308.16	2.37	-54.24
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=CN1C	REAL250004850270	0	37	-1.0	-66.92	312.09	2.05	-64.87
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)O1	REAL250004850271	0	32	-1.0	-55.72	282.93	-2.60	-58.32
CC(=O)[N-]S(=O)(=O)NC1=CC=C(Br)C=C1	REAL250004850272	0	23	-1.0	-42.81	238.81	0.10	-42.71
CCCCCCOCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850273	0	43	0.0	-11.22	339.63	4.41	-6.81
CN1CCCN(C(=O)C2=CC=C(Cl)O2)S1(=O)=O	REAL250004850274	0	28	0.0	-14.29	255.51	2.66	-11.63
CN1C=C(C=CC(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850275	0	35	0.0	-15.79	292.77	2.21	-13.58
CN1CCCN(C(=O)CCC2=CSC=C2)S1(=O)=O	REAL250004850276	0	34	0.0	-9.99	291.28	3.58	-6.41
CN1CCCN(C(=O)C2CCOCC2)S1(=O)=O	REAL250004850277	0	35	0.0	-20.77	273.76	1.68	-19.09
CN1CCCN(C(=O)C2=CC=C(F)C(F)=C2)S1(=O)=O	REAL250004850278	0	31	0.0	-16.53	270.17	3.76	-12.77
CC1=C(C)SC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850279	0	34	0.0	-17.85	286.28	3.98	-13.87
CC1=CC=C(C=CC(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850280	0	35	0.0	-13.92	293.62	3.38	-10.54
CN1CCCN(C(=O)C2=CC=CC(C#N)=C2)S1(=O)=O	REAL250004850281	0	32	0.0	-12.57	277.87	3.31	-9.26
CN1CCCN(C(=O)CC2=CC=CC(F)=C2)S1(=O)=O	REAL250004850282	0	34	0.0	-11.20	285.47	3.95	-7.25
CN1CCCN(C(=O)CC2CCCCC2)S1(=O)=O	REAL250004850283	0	40	0.0	-8.98	299.78	4.12	-4.86
CC1=CC=C(OCC(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850284	0	38	0.0	-12.34	309.40	4.48	-7.86
CN1CCCN(C(=O)C2=CC(F)=CC(F)=C2)S1(=O)=O	REAL250004850285	0	31	0.0	-9.90	269.86	3.06	-6.84
COC1=CC=CC=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850286	0	38	0.0	-13.00	307.38	3.25	-9.75
CN1CCCN(C(=O)CN2CCSC2=O)S1(=O)=O	REAL250004850287	0	33	0.0	-18.61	282.94	1.17	-17.44
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=C(C)S1	REAL250004850288	0	34	0.0	-17.09	287.10	4.17	-12.92
CC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850289	0	37	0.0	-11.05	300.48	4.56	-6.49
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1F	REAL250004850290	0	34	0.0	-19.71	284.30	4.37	-15.34
COC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC=C1C	REAL250004850291	0	38	0.0	-12.27	304.89	2.99	-9.28
COC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850292	0	34	0.0	-17.06	284.25	0.30	-16.76
CC(=O)C1=CN(C)C(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850293	0	37	0.0	-22.46	300.80	2.91	-19.55
CN1CCCN(C(=O)C2CC3CCC2C3)S1(=O)=O	REAL250004850294	0	38	0.0	-9.56	277.84	3.67	-5.89
CN1CCCN(C(=O)C2=CC=CC=C2Cl)S1(=O)=O	REAL250004850295	0	31	0.0	-12.37	273.36	3.37	-9.00
CN1CCCN(C(=O)C2=CC=C(F)C=C2)S1(=O)=O	REAL250004850296	0	31	0.0	-17.36	263.07	3.75	-13.61
CN1CCCN(C(=O)C2=CC=C(Cl)C=C2)S1(=O)=O	REAL250004850297	0	31	0.0	-16.97	273.40	4.20	-12.77
CN1CCCN(C(=O)C2=CC=CN=C2)S1(=O)=O	REAL250004850298	0	30	0.0	-13.52	251.83	1.07	-12.45
CN1CCCN(C(=O)CC2=CC=CS2)S1(=O)=O	REAL250004850299	0	31	0.0	-10.72	269.29	3.00	-7.72
CN1CCCN(C(=O)C2=CC=C([N+](=O)[O-])C=C2)S1(=O)=O	REAL250004850300	0	33	0.0	-19.20	284.87	4.35	-14.85
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)SC=C1	REAL250004850301	0	31	0.0	-17.48	265.48	3.31	-14.17
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)S1	REAL250004850302	0	31	0.0	-17.77	268.00	3.42	-14.35
CN1CCCN(C(=O)C2=CC=CC(Cl)=C2)S1(=O)=O	REAL250004850303	0	31	0.0	-10.86	273.75	3.44	-7.42
CN1CCCN(C(=O)C=CC2=CC=CO2)S1(=O)=O	REAL250004850304	0	32	0.0	-13.64	271.71	2.56	-11.08
COC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850305	0	35	0.0	-18.13	286.32	2.99	-15.14
CN1CCCN(C(=O)C2=CC=CC=C2F)S1(=O)=O	REAL250004850306	0	31	0.0	-13.59	264.35	2.97	-10.62
CN1CCCN(C(=O)C2=CC=CC=C2)S1(=O)=O	REAL250004850307	0	31	0.0	-11.95	255.35	2.95	-9.00
CN1CCCN(C(=O)CCC2=CC=CC=C2)S1(=O)=O	REAL250004850308	0	37	0.0	-10.52	301.29	4.66	-5.86
CN1CCCN(C(=O)C2CCCCC2)S1(=O)=O	REAL250004850309	0	37	0.0	-9.36	274.83	3.21	-6.15
CC(C)C1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850310	0	40	0.0	-17.60	316.85	5.60	-12.00
CN1CCCN(C(=O)C2=CSC=C2)S1(=O)=O	REAL250004850311	0	28	0.0	-11.28	247.14	1.90	-9.38
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CO1	REAL250004850312	0	31	0.0	-17.96	259.42	2.58	-15.38
CN1CCCN(C(=O)CC2C=CCC2)S1(=O)=O	REAL250004850313	0	35	0.0	-9.83	275.40	3.37	-6.46
COCC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850314	0	38	0.0	-13.12	312.08	2.64	-10.48
CN1CCCN(C(=O)C2=CC3=C(N2)SC=C3)S1(=O)=O	REAL250004850315	0	32	0.0	-17.64	278.10	3.21	-14.43
CN1C=C(Cl)C=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850316	0	32	0.0	-12.98	272.75	2.95	-10.03
CC1=CC=CC(CCC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850317	0	40	0.0	-10.62	322.70	5.32	-5.30
COC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850318	0	35	0.0	-20.56	286.68	2.96	-17.60
COC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850319	0	38	0.0	-12.02	308.57	3.19	-8.83
CN1CCCN(C(=O)C2=CC=C3OCOC3=C2)S1(=O)=O	REAL250004850320	0	34	0.0	-20.48	283.05	2.33	-18.15
CN1CCCN(C(=O)C2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004850321	0	32	0.0	-19.92	277.93	4.08	-15.84
CC1=CC=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850322	0	34	0.0	-12.26	275.68	3.43	-8.83
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC(C)=C1	REAL250004850323	0	37	0.0	-18.28	300.39	4.98	-13.30
CN1CCCN(C(=O)CCC2CCCC2)S1(=O)=O	REAL250004850324	0	40	0.0	-9.11	305.59	4.25	-4.86
CCOC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850325	0	38	0.0	-18.42	308.20	3.92	-14.50
CN1CCCN(C(=O)C2=CC=CC(F)=C2)S1(=O)=O	REAL250004850326	0	31	0.0	-11.16	263.43	2.99	-8.17
CN1CCCN(C(=O)CC2=CC=C(F)C=C2)S1(=O)=O	REAL250004850327	0	34	0.0	-10.90	285.48	3.95	-6.95
CN1CCCN(C(=O)C2=CC=CS2)S1(=O)=O	REAL250004850328	0	28	0.0	-17.90	247.36	2.64	-15.26
CN1CCCN(C(=O)C2=CC=C(F)C=C2F)S1(=O)=O	REAL250004850329	0	31	0.0	-20.44	269.00	3.76	-16.68
CC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)C=C1C	REAL250004850330	0	40	0.0	-11.38	317.50	5.09	-6.29
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=NN1C	REAL250004850331	0	34	0.0	-15.55	278.58	1.16	-14.39
CCCC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NN1	REAL250004850332	0	37	0.0	-18.40	301.87	2.72	-15.68
CCCC1=NNC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850332	1	37	0.0	-16.66	299.83	2.67	-13.99
CC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850333	0	33	0.0	-17.86	272.98	3.31	-14.55
CN1CCCN(C(=O)C2=C3N=CC=CN3N=C2)S1(=O)=O	REAL250004850334	0	33	0.0	-21.85	281.39	1.81	-20.04
CCC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850335	0	37	0.0	-17.74	299.59	5.12	-12.62
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C(C)=C1	REAL250004850336	0	37	0.0	-12.29	298.33	4.14	-8.15
CN1CCCN(C(=O)CC2=CC=CC=C2F)S1(=O)=O	REAL250004850337	0	34	0.0	-12.99	284.48	3.92	-9.07
CC1=CC=CC=C1OCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850338	0	38	0.0	-12.47	308.06	4.52	-7.95
CC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850339	0	34	0.0	-11.99	278.42	3.59	-8.40
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1C	REAL250004850340	0	37	0.0	-18.35	295.56	4.86	-13.49
CC(OC1=CC=CC=C1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850341	0	38	0.0	-12.17	300.16	4.24	-7.93
COC1=CC=CC(CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850342	0	38	0.0	-12.44	308.58	3.19	-9.25
CN1CCCN(C(=O)CCC2CCCCC2)S1(=O)=O	REAL250004850343	0	43	0.0	-9.04	322.07	4.83	-4.21
CC1=NC(C)=C(C(=O)N2CCCN(C)S2(=O)=O)S1	REAL250004850344	0	33	0.0	-17.72	282.60	2.16	-15.56
CN1C=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850345	0	31	0.0	-19.61	260.17	1.43	-18.18
CN1CCCN(C(=O)C2CC=CCC2)S1(=O)=O	REAL250004850346	0	35	0.0	-18.21	274.96	4.01	-14.20
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=C(C)O1	REAL250004850347	0	34	0.0	-13.07	280.18	2.66	-10.41
CC1=CC=CC=C1C=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850348	0	38	0.0	-11.58	306.59	4.89	-6.69
CC1=CC=CC(OCC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850349	0	38	0.0	-12.53	309.40	4.48	-8.05
CN1CCCN(C(=O)C2=CC=C(Cl)S2)S1(=O)=O	REAL250004850350	0	28	0.0	-15.86	263.25	3.25	-12.61
CC1=CC=CC(C=CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850351	0	38	0.0	-11.30	310.44	5.02	-6.28
CC1=CC=CC=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850352	0	37	0.0	-11.19	295.83	4.37	-6.82
CN1CCCN(C(=O)CN2C=CC=CC2=O)S1(=O)=O	REAL250004850353	0	34	0.0	-20.72	283.23	2.43	-18.29
CN1CCCN(C(=O)C2=CC=C3CCCC3=C2)S1(=O)=O	REAL250004850354	0	38	0.0	-18.32	302.49	5.56	-12.76
COCC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850355	0	38	0.0	-19.19	311.75	3.41	-15.78
CN1CCCN(C(=O)C2=CC=C(C(N)=O)C=C2)S1(=O)=O	REAL250004850356	0	35	0.0	-24.46	291.39	0.46	-24.00
CN1CCCN(C(=O)CSCC#N)S1(=O)=O	REAL250004850357	0	29	0.0	-15.30	262.93	2.01	-13.29
CN1CCCN(C(=O)C2=CC3=CC=CC=C3O2)S1(=O)=O	REAL250004850358	0	34	0.0	-16.47	285.46	4.44	-12.03
CC(CC(=O)N1CCCN(C)S1(=O)=O)C1=CC=CC=C1	REAL250004850359	0	40	0.0	-10.06	314.73	5.09	-4.97
CN1C=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850360	0	32	0.0	-13.81	257.40	2.38	-11.43
CC1=CC=C(C=CC(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850361	0	38	0.0	-11.45	310.43	5.04	-6.41
COC(=O)NCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850362	0	32	0.0	-12.74	268.56	-2.07	-14.81
CSC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850363	0	31	0.0	-21.72	260.86	2.58	-19.14
CCSCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850364	0	34	0.0	-9.82	285.26	3.03	-6.79
CCC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850365	0	34	0.0	-16.66	281.88	3.66	-13.00
CN1CCCN(C(=O)C2=CC=CC(C(N)=O)=C2)S1(=O)=O	REAL250004850366	0	35	0.0	-29.09	292.18	0.44	-28.65
CN1CCC(C(=O)N2CCCN(C)S2(=O)=O)CC1=O	REAL250004850367	0	38	0.0	-14.53	294.07	1.48	-13.05
CN1C=C(C(=O)N2CCCN(C)S2(=O)=O)C=CC1=O	REAL250004850368	0	34	0.0	-16.03	284.30	1.73	-14.30
CCC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NN1	REAL250004850369	0	34	0.0	-18.33	280.18	2.01	-16.32
CCC1=NNC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850369	1	34	0.0	-12.15	280.28	1.05	-11.10
CN1CCCN(C(=O)CCC2CCCO2)S1(=O)=O	REAL250004850370	0	38	0.0	-11.14	296.92	1.98	-9.16
CN1CCCN(C(=O)C2COCCO2)S1(=O)=O	REAL250004850371	0	33	0.0	-21.08	262.81	0.46	-20.62
CN1CCCN(C(=O)CCC(C)(F)F)S1(=O)=O	REAL250004850372	0	33	0.0	-11.06	274.00	2.55	-8.51
CN1CCCN(C(=O)COC2CCCCC2)S1(=O)=O	REAL250004850373	0	41	0.0	-11.21	315.54	3.93	-7.28
COCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850374	0	34	0.0	-10.84	275.05	0.70	-10.14
CCOCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850375	0	37	0.0	-10.75	296.91	1.67	-9.08
CC(C)OCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850376	0	37	0.0	-10.02	294.86	1.69	-8.33
COC(=O)N(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850377	0	35	0.0	-15.65	289.58	0.83	-14.82
CC1=CNC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850378	0	32	0.0	-13.85	264.75	1.50	-12.35
CN1CCCN(C(=O)C2=NOC3=C2CCCC3)S1(=O)=O	REAL250004850379	0	37	0.0	-16.23	294.38	4.20	-12.03
CN1CCCN(C(=O)C2=CC=C([N+](=O)[O-])N2)S1(=O)=O	REAL250004850380	0	31	0.0	-16.35	270.60	3.64	-12.71
CN1N=CC=C1C=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850381	0	35	0.0	-13.03	291.75	2.00	-11.03
CN1CCCN(C(=O)COCC2CC2)S1(=O)=O	REAL250004850382	0	35	0.0	-11.63	285.31	2.85	-8.78
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850383	0	34	0.0	-18.15	278.14	4.36	-13.79
CN1CCCN(C(=O)CC2CCCC2)S1(=O)=O	REAL250004850384	0	37	0.0	-9.13	283.75	3.51	-5.62
CN1CCCN(C(=O)CC2=CSC=C2)S1(=O)=O	REAL250004850385	0	31	0.0	-10.36	269.05	2.83	-7.53
CN1CCCN(C(=O)C2=CC=CC(CC#N)=C2)S1(=O)=O	REAL250004850386	0	35	0.0	-23.29	299.44	4.82	-18.47
CCCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850387	0	39	0.0	-9.19	305.88	3.98	-5.21
CCOC(=O)NCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850388	0	38	0.0	-13.95	313.38	-0.48	-14.43
CC(=O)NCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850389	0	34	0.0	-16.36	280.69	-0.82	-17.18
CN1CCCN(C(=O)CC2CCCO2)S1(=O)=O	REAL250004850390	0	35	0.0	-11.84	275.65	1.78	-10.06
COCCSCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850391	0	35	0.0	-10.95	297.26	1.34	-9.61
CCOC1CC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850392	0	35	0.0	-12.44	284.20	2.64	-9.80
CC1=NC=NC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850393	0	32	0.0	-12.16	266.09	1.36	-10.80
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850394	0	31	0.0	-17.32	260.39	2.87	-14.45
C=CCSCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850395	0	32	0.0	-10.89	276.40	2.83	-8.06
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)OC=C1	REAL250004850396	0	31	0.0	-17.71	255.70	2.66	-15.05
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)N1C	REAL250004850397	0	35	0.0	-13.78	275.55	2.84	-10.94
COCC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850398	0	35	0.0	-17.27	294.00	1.77	-15.50
CN1CCCN(C(=O)C2=CC=C3OCCC3=C2)S1(=O)=O	REAL250004850399	0	36	0.0	-18.85	293.53	3.53	-15.32
CN1CCCN(C(=O)C2=NNC(C3CC3)=C2)S1(=O)=O	REAL250004850400	0	35	0.0	-17.64	290.64	2.83	-14.81
CN1CCCN(C(=O)C2=CC(C3CC3)=NN2)S1(=O)=O	REAL250004850400	1	35	0.0	-12.06	287.98	1.85	-10.21
CC(CC(=O)N1CCCN(C)S1(=O)=O)CC(C)(C)C	REAL250004850401	0	45	0.0	-8.88	328.35	4.50	-4.38
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=C(C)N1C	REAL250004850402	0	38	0.0	-19.46	302.93	4.36	-15.10
CN1CCCN(C(=O)CCC2=CC=CO2)S1(=O)=O	REAL250004850403	0	34	0.0	-11.45	282.04	2.77	-8.68
CN1CCCN(C(=O)CCC2=CC=CS2)S1(=O)=O	REAL250004850404	0	34	0.0	-10.12	291.52	3.75	-6.37
CN1CCCN(C(=O)COCC2=CC=CC=C2)S1(=O)=O	REAL250004850405	0	38	0.0	-12.97	313.54	4.31	-8.66
CN1CCCN(C(=O)COC2CCCC2)S1(=O)=O	REAL250004850406	0	38	0.0	-11.37	298.58	3.31	-8.06
CCC(=O)NC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850407	0	37	0.0	-13.74	292.43	0.01	-13.73
CN1CCCN(C(=O)CCN2C=CC=N2)S1(=O)=O	REAL250004850408	0	34	0.0	-13.28	282.29	1.83	-11.45
CN(CC(=O)N1CCCN(C)S1(=O)=O)S(C)(=O)=O	REAL250004850409	0	35	0.0	-19.08	296.81	-1.69	-20.77
CC(=O)N(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850410	0	34	0.0	-17.48	276.10	0.88	-16.60
CC(C)SCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850411	0	34	0.0	-10.70	281.86	2.90	-7.80
CCCCSCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850412	0	37	0.0	-10.50	306.58	3.85	-6.65
CN1CCCN(C(=O)C2=CC(F)=CC=C2F)S1(=O)=O	REAL250004850413	0	31	0.0	-19.19	267.69	3.77	-15.42
CC1=CC(OCC(=O)N2CCCN(C)S2(=O)=O)=NO1	REAL250004850414	0	34	0.0	-15.25	287.82	0.76	-14.49
CN1CCCN(C(=O)CCN2C=CC=CC2=O)S1(=O)=O	REAL250004850415	0	37	0.0	-19.04	305.10	2.92	-16.12
CN1CCCN(C(=O)CCCCNC(N)=O)S1(=O)=O	REAL250004850416	0	39	0.0	-17.29	316.61	-2.03	-19.32
CSCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850417	0	31	0.0	-9.88	263.79	2.15	-7.73
CN1CCCN(C(=O)CSC(C)(C)C)S1(=O)=O	REAL250004850418	0	37	0.0	-10.63	298.46	3.38	-7.25
CC1=NOC(C)=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850419	0	36	0.0	-13.61	297.47	2.71	-10.90
CN1CCCN(C(=O)CNC(=O)C(C)(C)C)S1(=O)=O	REAL250004850420	0	40	0.0	-13.57	316.46	0.57	-13.00
CN1CCCN(C(=O)C2=C3NN=CC3=CC=C2)S1(=O)=O	REAL250004850421	0	34	0.0	-14.91	285.11	1.62	-13.29
CN1CCCN(C(=O)C2=CC=CC3=CNN=C32)S1(=O)=O	REAL250004850421	1	34	0.0	-21.95	284.81	1.65	-20.30
CN1CCCN(C(=O)C2CC2(Cl)Cl)S1(=O)=O	REAL250004850422	0	28	0.0	-9.59	263.63	2.59	-7.00
CCC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)S1	REAL250004850423	0	34	0.0	-17.41	289.50	4.21	-13.20
CCN1C(C)=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1C	REAL250004850424	0	41	0.0	-15.07	323.82	4.44	-10.63
CN1CCCN(C(=O)C2=CC=CC([N+](=O)[O-])=C2)S1(=O)=O	REAL250004850425	0	33	0.0	-13.23	285.21	3.59	-9.64
CCCCCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850426	0	45	0.0	-9.17	348.87	5.54	-3.63
COC1=CC=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850427	0	35	0.0	-15.03	286.40	2.37	-12.66
CCCCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850428	0	42	0.0	-9.17	327.38	4.76	-4.41
COC(C(=O)N1CCCN(C)S1(=O)=O)C1=CC=CC=C1	REAL250004850429	0	38	0.0	-23.52	307.80	4.07	-19.45
CN1CCCN(C(=O)CCCC2=CC=CC=C2)S1(=O)=O	REAL250004850430	0	40	0.0	-10.78	322.79	5.44	-5.34
CC(C)C1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NN1	REAL250004850431	0	37	0.0	-17.62	299.22	2.64	-14.98
CC(C)C1=NNC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850431	1	37	0.0	-11.99	299.11	1.59	-10.40
CN1CCCN(C(=O)C2=CN3C=CC=CC3=N2)S1(=O)=O	REAL250004850432	0	34	0.0	-19.52	284.31	5.02	-14.50
CCCSCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850433	0	34	0.0	-10.57	285.08	3.07	-7.50
CC(=CC(=O)N1CCCN(C)S1(=O)=O)C1CC1	REAL250004850434	0	35	0.0	-10.05	276.02	3.56	-6.49
COC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC=N1	REAL250004850435	0	34	0.0	-11.92	282.41	-0.32	-12.24
CN1CCCN(C(=O)C2=CC=NC(Cl)=C2)S1(=O)=O	REAL250004850436	0	30	0.0	-19.30	269.40	2.33	-16.97
CN1CCCN(C(=O)C2=CNC(C(N)=O)=C2)S1(=O)=O	REAL250004850437	0	33	0.0	-23.18	278.23	-1.70	-24.88
CN1CCCN(C(=O)C2=CC=CC3=C2OCO3)S1(=O)=O	REAL250004850438	0	34	0.0	-15.11	284.50	1.62	-13.49
CN1CCCN(C(=O)C=C(C2CC2)C2CC2)S1(=O)=O	REAL250004850439	0	39	0.0	-10.09	304.94	4.89	-5.20
CC(=CC(=O)N1CCCN(C)S1(=O)=O)C1=CC=CC=C1	REAL250004850440	0	38	0.0	-10.88	308.21	5.09	-5.79
CN1CCCN(C(=O)C=C2CCCC2)S1(=O)=O	REAL250004850441	0	35	0.0	-10.50	275.40	3.43	-7.07
CC1=NN(C)C(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850442	0	34	0.0	-12.32	272.57	1.33	-10.99
CCOC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850443	0	38	0.0	-12.85	308.35	3.14	-9.71
CN1C=C(CCC(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850444	0	37	0.0	-14.19	304.11	2.44	-11.75
CN1CCCN(C(=O)C2=C(Cl)N=CS2)S1(=O)=O	REAL250004850445	0	27	0.0	-18.39	262.81	1.54	-16.85
CN1CCCN(C(=O)CCC2=NC=CS2)S1(=O)=O	REAL250004850446	0	33	0.0	-11.91	286.08	1.77	-10.14
CC(C)CCSCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850447	0	40	0.0	-10.42	324.15	4.36	-6.06
CCOC(CC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850448	0	37	0.0	-21.97	289.60	2.76	-19.21
CC(C)COC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850449	0	40	0.0	-22.07	314.06	3.59	-18.48
CCCC(C)=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850450	0	37	0.0	-9.69	291.09	3.65	-6.04
CC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)S1	REAL250004850451	0	34	0.0	-11.00	291.18	3.80	-7.20
CCC1=C(C(=O)N2CCCN(C)S2(=O)=O)SC=C1	REAL250004850452	0	34	0.0	-17.82	287.80	4.01	-13.81
CN1CCCN(C([O-])=CS(C)(=O)=O)S1(=O)=O	REAL250004850453	0	29	-1.0	-58.74	255.03	-1.85	-60.59
CN1CCCN(C(=O)CS(C)(=O)=O)S1(=O)=O	REAL250004850453	1	30	0.0	-20.66	261.41	-2.10	-22.76
CC(OCC1CC1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850454	0	38	0.0	-22.82	304.15	3.66	-19.16
CC(CC(=O)N1CCCN(C)S1(=O)=O)C1CC1	REAL250004850455	0	37	0.0	-8.95	287.95	3.69	-5.26
CC1CCCCC1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850456	0	43	0.0	-8.98	316.41	4.57	-4.41
CC(C)OCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850457	0	34	0.0	-11.46	273.91	2.00	-9.46
CN1CCCN(C(=O)CC(C2CC2)C2CC2)S1(=O)=O	REAL250004850458	0	41	0.0	-8.85	317.81	5.09	-3.76
CCC1=NC=C(C(=O)N2CCCN(C)S2(=O)=O)S1	REAL250004850459	0	33	0.0	-18.10	283.72	2.29	-15.81
C=CCCOCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850460	0	35	0.0	-11.27	287.94	2.63	-8.64
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C(=O)N1	REAL250004850461	0	34	0.0	-23.36	278.88	1.87	-21.49
COCCOCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850462	0	38	0.0	-12.19	308.21	0.21	-11.98
CN1CCCN(C(=O)C2CNC(=O)C2)S1(=O)=O	REAL250004850463	0	32	0.0	-13.71	255.81	-1.60	-15.31
CCCOCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850464	0	34	0.0	-11.40	275.13	2.06	-9.34
CC(C)CCOCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850465	0	40	0.0	-11.23	314.20	3.36	-7.87
COCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850466	0	37	0.0	-10.36	296.55	1.48	-8.88
C=CCCOC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850467	0	38	0.0	-22.15	306.77	3.47	-18.68
CN1CCCN(C(=O)C2=CC=C3COCC3=C2)S1(=O)=O	REAL250004850468	0	36	0.0	-17.94	292.95	2.95	-14.99
CC1=NC=C(C(=O)N2CCCN(C)S2(=O)=O)S1	REAL250004850469	0	30	0.0	-18.44	262.23	1.53	-16.91
CN1CCCN(C(=O)C=CC2=CSC=N2)S1(=O)=O	REAL250004850470	0	31	0.0	-15.17	275.48	1.56	-13.61
CN1N=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850471	0	31	0.0	-11.87	250.63	0.75	-11.12
CN1CCCN(C(=O)C2=CC=C(C(N)=O)N=C2)S1(=O)=O	REAL250004850472	0	34	0.0	-19.68	289.04	-1.35	-21.03
CN1C=C(CC(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850473	0	34	0.0	-14.55	281.88	1.68	-12.87
CCN1N=C(C)C=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850474	0	37	0.0	-12.30	294.37	2.19	-10.11
CC1=CC=CC(CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850475	0	37	0.0	-11.14	300.48	4.55	-6.59
CN1CCCN(C(=O)C2CCCCCC2)S1(=O)=O	REAL250004850476	0	40	0.0	-8.83	282.67	3.88	-4.95
COC(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850477	0	34	0.0	-10.49	272.70	1.45	-9.04
CN1CCCN(C(=O)CC2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004850478	0	35	0.0	-12.54	299.92	4.28	-8.26
CN1CCCN(C(=O)C2=CC=CC(F)=C2F)S1(=O)=O	REAL250004850479	0	31	0.0	-13.56	269.72	3.05	-10.51
CC1CCCC(CC(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850480	0	43	0.0	-8.89	320.56	4.74	-4.15
CCCC(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850481	0	39	0.0	-8.97	297.84	3.65	-5.32
CCSC(C(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004850482	0	40	0.0	-10.70	310.26	3.91	-6.79
CC(C)CC(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850483	0	42	0.0	-8.94	315.21	4.17	-4.77
CC1=CC=C(F)C(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850484	0	34	0.0	-21.59	284.05	4.37	-17.22
CN1CCCN(C(=O)CCN2CCCC2=O)S1(=O)=O	REAL250004850485	0	38	0.0	-17.13	305.94	1.92	-15.21
CC1=CC=C(C)C(CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850486	0	40	0.0	-11.31	317.25	5.04	-6.27
CN1CCCN(C(=O)C2CCCOC2)S1(=O)=O	REAL250004850487	0	35	0.0	-10.65	266.11	0.87	-9.78
CN1CCCN(C(=O)C2=CSC=N2)S1(=O)=O	REAL250004850488	0	27	0.0	-17.97	240.70	1.57	-16.40
CN1CCCN(C(=O)CC2CC3CCC2C3)S1(=O)=O	REAL250004850489	0	41	0.0	-9.32	304.90	4.43	-4.89
CN1CCCN(C(=O)CCCN2C=CC=N2)S1(=O)=O	REAL250004850490	0	37	0.0	-15.12	303.79	2.62	-12.50
CCOCCOC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850491	0	41	0.0	-24.62	327.94	2.33	-22.29
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)N=CO1	REAL250004850492	0	30	0.0	-17.36	252.42	0.34	-17.02
CC1=CC=C(C(C)C(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850493	0	40	0.0	-10.61	311.27	4.93	-5.68
CN1C=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C1=O	REAL250004850494	0	34	0.0	-24.63	284.68	1.68	-22.95
CN1CCCN(C(=O)C2CCC3=CC=CC=C32)S1(=O)=O	REAL250004850495	0	38	0.0	-11.26	297.25	4.88	-6.38
COC(=O)NCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850496	0	35	0.0	-14.21	291.51	-1.41	-15.62
CC1=CC=CC=C1CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850497	0	40	0.0	-10.53	316.64	5.13	-5.40
COC(=O)NCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850498	0	38	0.0	-13.94	313.01	-0.60	-14.54
CN1CCCN(C(=O)CC2=CCCCC2)S1(=O)=O	REAL250004850499	0	38	0.0	-9.74	294.96	4.11	-5.63
CN1CCCN(C(=O)CCCC(C)(C)C)S1(=O)=O	REAL250004850500	0	42	0.0	-9.16	318.11	4.10	-5.06
CCC(CC(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004850501	0	42	0.0	-8.86	306.52	3.82	-5.04
COCC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850502	0	34	0.0	-9.86	266.28	0.48	-9.38
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC=C1F	REAL250004850503	0	34	0.0	-17.26	283.81	4.36	-12.90
CN1CCCN(C(=O)COCC2CCCO2)S1(=O)=O	REAL250004850504	0	39	0.0	-14.59	310.71	1.74	-12.85
CN1CCCN(C(=O)C2=COC3=CC=CC=C23)S1(=O)=O	REAL250004850505	0	34	0.0	-21.79	286.40	4.18	-17.61
CN1CCCN(C(=O)C2COC3=CC=CC=C32)S1(=O)=O	REAL250004850506	0	36	0.0	-24.09	295.28	3.56	-20.53
CN1CCCN(C(=O)C=CC2CCOCC2)S1(=O)=O	REAL250004850507	0	39	0.0	-10.90	306.64	2.28	-8.62
CN1CCCN(C(=O)CCCS(C)(=O)=O)S1(=O)=O	REAL250004850508	0	36	0.0	-21.12	305.02	-0.81	-21.93
CC1=NN(C)C=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850509	0	34	0.0	-13.99	281.35	1.26	-12.73
CSC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850510	0	32	0.0	-16.72	281.80	3.22	-13.50
CC(CC1=CC=CC=C1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850511	0	40	0.0	-17.89	317.69	5.72	-12.17
CCN1C=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850512	0	34	0.0	-14.84	280.81	1.50	-13.34
COC1=NC=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850513	0	33	0.0	-12.57	277.07	-2.44	-15.01
CCCCOCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850514	0	37	0.0	-11.30	296.63	2.84	-8.46
CN1CCCN(C(=O)C2=CN3C=NN=C3C=C2)S1(=O)=O	REAL250004850515	0	33	0.0	-17.28	280.59	4.22	-13.06
CN1CCCN(C(=O)CC2CCOCC2)S1(=O)=O	REAL250004850516	0	38	0.0	-10.01	290.81	1.73	-8.28
CN1CCCN(C(=O)CCC2=CSC=N2)S1(=O)=O	REAL250004850517	0	33	0.0	-12.13	285.59	1.68	-10.45
CCNC(=O)CCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850518	0	40	0.0	-17.02	322.48	0.81	-16.21
COC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C(C)=C1	REAL250004850519	0	38	0.0	-12.57	306.34	2.78	-9.79
CN1CCCN(C(=O)C2CC3=CC=CC=C32)S1(=O)=O	REAL250004850520	0	35	0.0	-11.67	280.79	4.40	-7.27
CC1CCCC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850521	0	40	0.0	-19.56	293.93	4.27	-15.29
CN1CCCN(C(=O)COC2CCOCC2)S1(=O)=O	REAL250004850522	0	39	0.0	-12.54	306.73	1.53	-11.01
CCCCC(CC)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850523	0	45	0.0	-8.81	333.43	4.94	-3.87
CN1CCCN(C(=O)C2CCSCC2)S1(=O)=O	REAL250004850524	0	35	0.0	-19.92	282.97	3.75	-16.17
CC(C)N1C=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850525	0	37	0.0	-19.03	299.59	3.41	-15.62
CC1CCC(CC(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850526	0	43	0.0	-8.91	320.57	4.74	-4.17
CC(CC1CCCC1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850527	0	43	0.0	-19.69	320.24	5.24	-14.45
CN1CCCN(C(=O)CCC2CCCCO2)S1(=O)=O	REAL250004850528	0	41	0.0	-10.74	315.90	2.78	-7.96
CC(OC1CCCC1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850529	0	41	0.0	-22.80	317.94	4.14	-18.66
CN1CCCN(C(=O)C2CC3CCC2O3)S1(=O)=O	REAL250004850530	0	36	0.0	-10.09	269.30	1.24	-8.85
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)N=NN1C	REAL250004850531	0	33	0.0	-17.12	271.42	1.00	-16.12
CC(C(=O)N1CCCN(C)S1(=O)=O)C1=CC=CS1	REAL250004850532	0	34	0.0	-20.83	286.59	4.08	-16.75
CN1CCCN(C(=O)CCC(C)(C)C)S1(=O)=O	REAL250004850533	0	39	0.0	-9.11	296.62	3.33	-5.78
CC1=CC=CC(C(C)C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850534	0	40	0.0	-10.70	311.25	4.92	-5.78
CC(C(=O)N1CCCN(C)S1(=O)=O)C1=CSC=C1	REAL250004850535	0	34	0.0	-20.46	286.53	3.92	-16.54
CCOC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC=N1	REAL250004850536	0	37	0.0	-11.81	304.26	0.61	-11.20
CCCCSCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850537	0	40	0.0	-9.57	328.25	4.61	-4.96
CN1CCCN(C(=O)C=CC2CCCCC2)S1(=O)=O	REAL250004850538	0	41	0.0	-9.79	315.69	4.68	-5.11
CSCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850539	0	37	0.0	-10.25	307.62	3.65	-6.60
CN1CCCN(C(=O)CC2CCOC2)S1(=O)=O	REAL250004850540	0	35	0.0	-10.69	274.84	0.98	-9.71
CC1CCC(C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850541	0	40	0.0	-19.62	293.87	4.29	-15.33
CN1CCCN(C(=O)C2=C3C=CC=CN3N=C2)S1(=O)=O	REAL250004850542	0	34	0.0	-18.14	285.53	2.70	-15.44
CN1CCCN(C(=O)C2CCCCCCC2)S1(=O)=O	REAL250004850543	0	43	0.0	-17.76	302.35	4.83	-12.93
CC(C(=O)N1CCCN(C)S1(=O)=O)C1=CC=CO1	REAL250004850544	0	34	0.0	-12.26	273.76	2.83	-9.43
CC1=CC(F)=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850545	0	34	0.0	-16.52	285.48	4.40	-12.12
CC1CCC(CCC(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850546	0	41	0.0	-11.22	318.18	2.75	-8.47
CCC(C)(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850547	0	39	0.0	-8.56	287.30	3.23	-5.33
CCCCCCC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850548	0	45	0.0	-9.07	337.57	5.11	-3.96
CN1CCCN(C(=O)CCC2CCOCC2)S1(=O)=O	REAL250004850549	0	41	0.0	-10.33	313.21	2.44	-7.89
CC1=CC=C(C(C)C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850550	0	37	0.0	-24.26	300.96	4.42	-19.84
CN1CCCN(C(=O)CCCC2CCCC2)S1(=O)=O	REAL250004850551	0	43	0.0	-9.17	327.09	5.02	-4.15
CN1N=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1C1CC1	REAL250004850552	0	38	0.0	-19.59	309.88	4.04	-15.55
CCCCCC(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850553	0	45	0.0	-8.88	340.84	5.21	-3.67
CC(C(=O)N1CCCN(C)S1(=O)=O)C1CCCC1	REAL250004850554	0	40	0.0	-19.64	303.50	4.60	-15.04
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C(F)=C1	REAL250004850555	0	34	0.0	-13.45	284.98	3.61	-9.84
CC1=CSC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850556	0	31	0.0	-11.36	268.85	2.53	-8.83
CN1CCCN(C(=O)C2=CC=C(C#N)S2)S1(=O)=O	REAL250004850557	0	29	0.0	-18.03	267.87	3.21	-14.82
CC1=CC(C)=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850558	0	34	0.0	-17.26	278.09	3.37	-13.89
CN1CCCN(C(=O)CCC2CCC2)S1(=O)=O	REAL250004850559	0	37	0.0	-9.24	289.62	3.71	-5.53
C=CCOCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850560	0	38	0.0	-10.93	309.81	2.24	-8.69
CN1CCCN(C(=O)CCC(F)(F)F)S1(=O)=O	REAL250004850561	0	30	0.0	-9.60	259.51	2.03	-7.57
CN1CCCN(C(=O)CC2CCCCCC2)S1(=O)=O	REAL250004850562	0	43	0.0	-9.00	312.08	4.50	-4.50
CC(C(=O)N1CCCN(C)S1(=O)=O)C1=CN(C)N=C1	REAL250004850563	0	37	0.0	-26.16	299.94	2.70	-23.46
CN1CCCN(C(=O)CCC2=COC=C2)S1(=O)=O	REAL250004850564	0	34	0.0	-11.72	282.03	2.61	-9.11
CN1CCCN(C(=O)CCC2CCCOC2)S1(=O)=O	REAL250004850565	0	41	0.0	-10.28	313.13	2.45	-7.83
CC1=CC=CN=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850566	0	33	0.0	-16.28	272.52	1.72	-14.56
CN1CCCN(C(=O)C2C(C)(C)C2(C)C)S1(=O)=O	REAL250004850567	0	40	0.0	-9.02	299.04	3.91	-5.11
CCOCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850568	0	34	0.0	-10.08	274.59	0.94	-9.14
CN1CCCN(C(=O)CCC2CCOC2)S1(=O)=O	REAL250004850569	0	38	0.0	-11.01	295.37	1.64	-9.37
CN1CCCN(C(=O)C2=CC(C#N)=CS2)S1(=O)=O	REAL250004850570	0	29	0.0	-21.48	266.46	3.05	-18.43
COC1=CSC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850571	0	32	0.0	-18.65	275.92	1.98	-16.67
CC(C)CCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850572	0	45	0.0	-9.16	344.94	5.26	-3.90
CC1=CC=C(CCC(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850573	0	37	0.0	-11.81	303.96	3.59	-8.22
COC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850574	0	34	0.0	-17.29	281.14	1.55	-15.74
CN1CCCN(C(=O)COC2CCOC2)S1(=O)=O	REAL250004850575	0	36	0.0	-13.76	289.09	0.72	-13.04
CN1CCCN(C(=O)C2CC23CCCC3)S1(=O)=O	REAL250004850576	0	38	0.0	-9.62	292.97	4.07	-5.55
CN1CCCN(C(=O)C2CC(F)(F)C2)S1(=O)=O	REAL250004850577	0	31	0.0	-9.36	257.52	2.29	-7.07
CN1C=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850578	0	32	0.0	-14.53	264.90	2.67	-11.86
CN1CCCN(C(=O)CC2CCCCO2)S1(=O)=O	REAL250004850579	0	38	0.0	-11.35	293.76	2.74	-8.61
COCC(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850580	0	37	0.0	-10.30	291.05	1.34	-8.96
CC(C)N1N=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850581	0	37	0.0	-11.78	292.57	2.32	-9.46
CN1CCCN(C(=O)CC2=CC=CN=C2)S1(=O)=O	REAL250004850582	0	33	0.0	-12.66	273.90	2.10	-10.56
CN1CCCN(C(=O)C2CCC(C)(C)CC2)S1(=O)=O	REAL250004850583	0	43	0.0	-9.06	309.06	4.12	-4.94
CN1CCCN(C(=O)C2CCNC(=O)C2)S1(=O)=O	REAL250004850584	0	35	0.0	-15.60	273.53	-0.63	-16.23
CC1=NOC(CCC(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850585	0	35	0.0	-12.52	292.86	0.25	-12.27
CCC1(C)CC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850586	0	37	0.0	-9.55	284.30	3.44	-6.11
CN1CCCN(C(=O)C2CC23CCC3)S1(=O)=O	REAL250004850587	0	35	0.0	-10.09	277.62	3.48	-6.61
CC(C)C1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850588	0	39	0.0	-16.98	311.53	4.54	-12.44
CCC(CC)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850589	0	39	0.0	-8.99	290.48	3.39	-5.60
CN1CCCN(C(=O)C2=CN=CC(F)=C2)S1(=O)=O	REAL250004850590	0	30	0.0	-10.71	256.58	1.13	-9.58
CCC(=CC(=O)N1CCCN(C)S1(=O)=O)CC	REAL250004850591	0	37	0.0	-9.52	287.49	3.57	-5.95
CC1=CN=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850592	0	33	0.0	-13.09	271.60	1.72	-11.37
CC1CCC(CC(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850593	0	40	0.0	-8.97	303.64	4.11	-4.86
CC1CCC(=CC(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850594	0	38	0.0	-10.15	294.77	4.00	-6.15
CN1CCCN(C(=O)C2CCSC2)S1(=O)=O	REAL250004850595	0	32	0.0	-18.70	264.21	3.12	-15.58
CN1CCCN(C(=O)CCC2=NN=CN2)S1(=O)=O	REAL250004850596	0	33	0.0	-17.67	275.29	2.07	-15.60
CN1CCCN(C(=O)CCC2=NNC=N2)S1(=O)=O	REAL250004850596	1	33	0.0	-15.93	275.90	1.67	-14.26
CN1CCCN(C(=O)CC2CCSCC2)S1(=O)=O	REAL250004850597	0	38	0.0	-9.62	299.62	3.80	-5.82
CCOC(CC(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004850598	0	43	0.0	-9.83	326.94	3.66	-6.17
CN1CCCN(C(=O)CN2C=C(C3CC3)N=N2)S1(=O)=O	REAL250004850599	0	37	0.0	-17.90	305.02	2.04	-15.86
CC1=C(C)OC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850600	0	34	0.0	-17.39	279.99	3.48	-13.91
COC(=O)CC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850601	0	36	0.0	-11.98	284.71	2.02	-9.96
C=CCC(CC=C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850602	0	38	0.0	-9.58	297.69	3.93	-5.65
CSC=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850603	0	29	0.0	-11.24	254.29	1.67	-9.57
CCC1CCC(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850604	0	38	0.0	-23.47	297.40	3.27	-20.20
CC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1F	REAL250004850605	0	34	0.0	-13.56	283.85	3.63	-9.93
CCN1N=CC=C1C=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850606	0	38	0.0	-12.64	312.91	2.81	-9.83
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)N=C1	REAL250004850607	0	33	0.0	-17.71	272.83	3.37	-14.34
CC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850608	0	34	0.0	-12.76	281.80	2.85	-9.91
CCCC(C(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004850609	0	42	0.0	-8.61	306.52	4.13	-4.48
CC(C)N1C=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850610	0	38	0.0	-13.33	300.92	3.87	-9.46
COC1=NC=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850611	0	34	0.0	-14.84	284.87	-0.30	-15.14
CCOC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850612	0	37	0.0	-16.76	306.13	1.24	-15.52
CN(CC(=O)N1CCCN(C)S1(=O)=O)C(=O)C1CC1	REAL250004850613	0	38	0.0	-15.92	307.39	2.41	-13.51
CN1CCCN(C(=O)CC2(C)CCCCC2)S1(=O)=O	REAL250004850614	0	43	0.0	-8.68	307.35	4.34	-4.34
CN1CCCN(C(=O)C2SCCS2)S1(=O)=O	REAL250004850615	0	30	0.0	-13.15	259.74	2.47	-10.68
CC(C(=O)N1CCCN(C)S1(=O)=O)C1CCOCC1	REAL250004850616	0	41	0.0	-9.77	300.34	2.05	-7.72
CN1CCCN(C(=O)CC2=CC=CO2)S1(=O)=O	REAL250004850617	0	31	0.0	-12.47	259.88	2.02	-10.45
CN1CCCN(C(=O)C2CSCCS2)S1(=O)=O	REAL250004850618	0	33	0.0	-10.51	280.74	2.99	-7.52
CSC(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850619	0	34	0.0	-10.51	280.44	2.67	-7.84
CCCN1C=C(C(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004850620	0	36	0.0	-16.89	298.27	2.21	-14.68
CC1=CC(F)=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850621	0	34	0.0	-10.99	283.33	3.53	-7.46
CCC(SC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850622	0	34	0.0	-21.58	277.60	3.14	-18.44
CN1CCCN(C(=O)COC2(C)CCC2)S1(=O)=O	REAL250004850623	0	38	0.0	-11.75	296.75	3.09	-8.66
CN1CCCN(C(=O)C2CCCCO2)S1(=O)=O	REAL250004850624	0	35	0.0	-11.65	266.76	2.18	-9.47
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)CCC1	REAL250004850625	0	35	0.0	-10.55	275.28	3.29	-7.26
CN1CCCN(C(=O)C2=CC=C(C(N)=O)O2)S1(=O)=O	REAL250004850626	0	32	0.0	-19.05	277.11	-1.09	-20.14
CC(C)C1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850627	0	39	0.0	-11.90	312.00	3.02	-8.88
CCC(C)OCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850628	0	37	0.0	-11.36	294.67	2.81	-8.55
CN1CCCN(C(=O)C2=C3CCCCN3N=C2)S1(=O)=O	REAL250004850629	0	38	0.0	-18.67	300.26	3.08	-15.59
CC1=NC(C(=O)N2CCCN(C)S2(=O)=O)=C(C)S1	REAL250004850630	0	33	0.0	-16.63	279.80	2.94	-13.69
CCC1=C(C(=O)N2CCCN(C)S2(=O)=O)SC=N1	REAL250004850631	0	33	0.0	-17.74	288.65	2.40	-15.34
CC(=O)C1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850632	0	36	0.0	-20.71	295.46	3.98	-16.73
CC(=O)C1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850633	0	36	0.0	-19.89	294.59	4.00	-15.89
CC1=CC=NC=C1C=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850634	0	37	0.0	-12.98	301.75	3.12	-9.86
CN1CCCN(C(=O)C2=CC=NC(C3CC3)=C2)S1(=O)=O	REAL250004850635	0	37	0.0	-12.17	301.70	3.21	-8.96
CN1CCCN(C(=O)C2CCCCS2)S1(=O)=O	REAL250004850636	0	35	0.0	-18.37	282.91	3.93	-14.44
CC1CCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850637	0	37	0.0	-9.56	276.86	3.33	-6.23
CCC(C)CCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850638	0	45	0.0	-9.15	341.68	5.14	-4.01
COCCCOCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850639	0	38	0.0	-13.05	308.81	1.13	-11.92
CCCCCC(CC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850640	0	45	0.0	-9.31	335.50	5.11	-4.20
CN1CCCN(C(=O)C2=CC=CC(Cl)=N2)S1(=O)=O	REAL250004850641	0	30	0.0	-16.15	268.26	3.13	-13.02
CC1CC(C(=O)N2CCCN(C)S2(=O)=O)CCC1=O	REAL250004850642	0	39	0.0	-11.36	294.07	2.75	-8.61
CN1CCCN(C(=O)C2=NN(C(F)F)C=C2)S1(=O)=O	REAL250004850643	0	31	0.0	-19.73	272.01	2.20	-17.53
CN1CCCN(C(=O)COC(C)(C)C)S1(=O)=O	REAL250004850644	0	37	0.0	-11.50	287.94	2.39	-9.11
COCCCC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850645	0	40	0.0	-10.15	306.75	1.84	-8.31
CN(CC(=O)N1CCCN(C)S1(=O)=O)C1=CC=CC=C1	REAL250004850646	0	39	0.0	-11.82	309.62	4.04	-7.78
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC(=O)N1	REAL250004850647	0	34	0.0	-19.85	285.50	0.47	-19.38
CCCC(CCC)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850648	0	45	0.0	-8.86	337.28	5.03	-3.83
CN1CCCN(C(=O)CCCC(F)(F)F)S1(=O)=O	REAL250004850649	0	33	0.0	-10.92	281.01	2.80	-8.12
CCCC(=CC(=O)N1CCCN(C)S1(=O)=O)CCC	REAL250004850650	0	43	0.0	-9.31	330.49	5.11	-4.20
CC1CC(=O)CCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850651	0	39	0.0	-11.47	295.32	2.94	-8.53
CN1CCCN(C(=O)C=C2CCSCC2)S1(=O)=O	REAL250004850652	0	36	0.0	-10.06	290.71	3.57	-6.49
CSC(C)CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850653	0	37	0.0	-10.42	302.36	3.41	-7.01
C#CCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850654	0	35	0.0	-10.52	290.16	3.71	-6.81
CC1=NC=C(C(=O)N2CCCN(C)S2(=O)=O)C(C)=N1	REAL250004850655	0	35	0.0	-12.66	287.92	1.31	-11.35
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)OC=N1	REAL250004850656	0	30	0.0	-18.31	251.05	-0.77	-19.08
CC1=NC(C)=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850657	0	33	0.0	-17.50	272.85	-0.03	-17.53
CN1C=NN(CC(=O)N2CCCN(C)S2(=O)=O)C1=O	REAL250004850658	0	34	0.0	-21.17	287.67	2.27	-18.90
CC1=CC=CC(C)=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850659	0	40	0.0	-11.25	313.16	4.90	-6.35
CCC1=NN(C)C=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850660	0	37	0.0	-13.74	302.09	2.02	-11.72
COCC(=O)N(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850661	0	38	0.0	-20.17	309.95	1.09	-19.08
CN1CCCN(C(=O)CCC2=CC=CN=C2)S1(=O)=O	REAL250004850662	0	36	0.0	-12.19	296.14	2.87	-9.32
CN1CCCN(C(=O)C2CCCC(C)(C)C2)S1(=O)=O	REAL250004850663	0	43	0.0	-18.75	316.78	4.96	-13.79
CN1CCCN(C(=O)C2=CC3=CN=CN3C=C2)S1(=O)=O	REAL250004850664	0	34	0.0	-16.18	286.60	4.38	-11.80
CN1CCCN(C(=O)C2=CC3=C[NH+]=CN3C=C2)S1(=O)=O	REAL250004850664	1	35	1.0	-55.55	289.40	5.64	-49.91
COC(=O)N[C@@H](C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850665	0	35	0.0	-12.54	282.67	-1.36	-13.90
CC(C(=O)N1CCCN(C)S1(=O)=O)=C1CCCC1	REAL250004850666	0	38	0.0	-10.70	293.88	3.83	-6.87
CN1CCCN(C(=O)CCC2=CC=NC=C2)S1(=O)=O	REAL250004850667	0	36	0.0	-11.90	296.17	2.89	-9.01
CN1CCCN(C(=O)CCC2=CC=CC=N2)S1(=O)=O	REAL250004850668	0	36	0.0	-12.59	295.48	2.88	-9.71
C#CCOCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850669	0	33	0.0	-11.76	280.37	1.49	-10.27
C=C(C)C(CC(=O)N1CCCN(C)S1(=O)=O)OCC	REAL250004850670	0	41	0.0	-10.59	327.53	3.59	-7.00
CCC(CC)C(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850671	0	42	0.0	-8.89	299.75	3.71	-5.18
CC1CC(C(=O)N2CCCN(C)S2(=O)=O)CCO1	REAL250004850672	0	38	0.0	-21.01	294.15	2.36	-18.65
CC1CCC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850673	0	37	0.0	-19.27	285.57	4.06	-15.21
CC1=C(C=CC(=O)N2CCCN(C)S2(=O)=O)C=NN1C	REAL250004850674	0	38	0.0	-15.68	310.88	2.64	-13.04
CCC1=CC=C(C=CC(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850675	0	38	0.0	-13.77	315.11	4.16	-9.61
CN1CCCN(C(=O)C2=CC=[N+]([O-])C=C2)S1(=O)=O	REAL250004850676	0	31	0.0	-27.60	263.56	2.29	-25.31
CN(C)C1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC=N1	REAL250004850677	0	38	0.0	-18.98	306.88	3.41	-15.57
CN1CCCN(C(=O)C2=CC=C3N=CNC3=N2)S1(=O)=O	REAL250004850678	0	33	0.0	-20.57	276.96	3.38	-17.19
CN1CCCN(C(=O)C2=CC=C3N=CN=C3N2)S1(=O)=O	REAL250004850678	1	33	0.0	-17.41	280.90	1.86	-15.55
CN1CCCN(C(=O)C2=CC3=NNN=C3N=C2)S1(=O)=O	REAL250004850679	0	32	0.0	-19.58	272.75	0.21	-19.37
CN1CCCN(C(=O)C2=CN=CN=C2)S1(=O)=O	REAL250004850680	0	29	0.0	-17.06	246.22	1.64	-15.42
CN(C)C1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)N=C1	REAL250004850681	0	38	0.0	-18.94	302.56	3.01	-15.93
CC1=NC(C)=C(C(=O)N2CCCN(C)S2(=O)=O)N=C1C	REAL250004850682	0	38	0.0	-16.76	307.17	0.89	-15.87
CN1CCCN(C(=O)C2CC23CCOC3)S1(=O)=O	REAL250004850683	0	36	0.0	-10.75	282.44	1.46	-9.29
CN1CCCN(C(=O)C2=CCOCC2)S1(=O)=O	REAL250004850684	0	33	0.0	-10.98	265.47	0.76	-10.22
CCC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850685	0	40	0.0	-10.84	321.96	5.33	-5.51
CC#CCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850686	0	35	0.0	-11.57	290.49	3.89	-7.68
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)OC(C2CC2)=N1	REAL250004850687	0	37	0.0	-16.50	304.31	1.68	-14.82
CC(CCC(C)(C)C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850688	0	45	0.0	-9.00	328.32	4.45	-4.55
CN1CCCN(C(=O)C2C=CCCC2)S1(=O)=O	REAL250004850689	0	35	0.0	-18.03	274.53	3.99	-14.04
CN1CCCN(C(=O)CN2CCOCC2)S1(=O)=O	REAL250004850690	0	37	0.0	-10.73	285.46	-1.20	-11.93
CCC(C(=O)N1CCCN(C)S1(=O)=O)[NH+](CC)CC	REAL250004850691	0	45	1.0	-44.27	319.67	4.32	-39.95
CCC(C(=O)N1CCCN(C)S1(=O)=O)N(CC)CC	REAL250004850691	1	44	0.0	-19.19	314.62	2.06	-17.13
CN1CCCN(C(=O)C2=COC(C(N)=O)=C2)S1(=O)=O	REAL250004850692	0	32	0.0	-26.31	276.66	-1.41	-27.72
CN1CCCN(C(=O)C2CC3(CC(C#N)C3)C2)S1(=O)=O	REAL250004850693	0	39	0.0	-13.42	311.75	4.44	-8.98
CN1CCCN(C(=O)C2=CC=C3C=CNC3=N2)S1(=O)=O	REAL250004850694	0	34	0.0	-19.19	282.61	3.78	-15.41
CC1=NSC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850695	0	30	0.0	-17.20	260.34	1.95	-15.25
CCC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NN1C	REAL250004850696	0	37	0.0	-19.77	300.23	3.26	-16.51
CN1CCOCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850697	0	37	0.0	-11.76	281.55	-1.37	-13.13
C#CCCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850698	0	38	0.0	-11.03	311.66	4.49	-6.54
CC1CC(C)CC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850699	0	43	0.0	-18.92	324.13	5.28	-13.64
CN1CCCN(C(=O)C2CCC(C)(C)C2)S1(=O)=O	REAL250004850700	0	40	0.0	-9.03	298.46	3.86	-5.17
CCCN1C=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850701	0	37	0.0	-12.75	302.39	2.27	-10.48
COC(C)CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850702	0	37	0.0	-10.41	294.60	1.48	-8.93
C[C@H](C(=O)N1CCCN(C)S1(=O)=O)C1=CC=CC=C1	REAL250004850703	0	37	0.0	-20.94	294.64	4.88	-16.06
C[C@@H](C(=O)N1CCCN(C)S1(=O)=O)C1=CC=CC=C1	REAL250004850704	0	37	0.0	-10.70	289.52	4.21	-6.49
CCC1CC(C(=O)N2CCCN(C)S2(=O)=O)CCO1	REAL250004850705	0	41	0.0	-20.45	306.87	2.91	-17.54
CCC(C)C(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850706	0	39	0.0	-8.91	285.65	3.20	-5.71
CC(C)OCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850707	0	40	0.0	-10.70	317.18	2.41	-8.29
CN1CCCN(C(=O)C2CC3=CC=CC=C3C2)S1(=O)=O	REAL250004850708	0	38	0.0	-19.49	300.78	5.52	-13.97
COC1(CC(=O)N2CCCN(C)S2(=O)=O)CCC1	REAL250004850709	0	38	0.0	-11.09	294.44	2.85	-8.24
CC1OCCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850710	0	38	0.0	-18.12	291.87	2.31	-15.81
CC(=O)C(C)(C)CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850711	0	41	0.0	-14.94	315.86	3.09	-11.85
CN1CCCN(C(=O)CCC2=CC=CC=N2)S1(=O)=O	REAL250004850712	0	36	0.0	-12.59	295.48	2.88	-9.71
CN1CCCN(C(=O)C2=CC(Cl)=CS2)S1(=O)=O	REAL250004850713	0	28	0.0	-17.61	262.30	3.17	-14.44
CN1CCCN(C(=O)CCC2=CC=NC=N2)S1(=O)=O	REAL250004850714	0	35	0.0	-12.96	290.45	2.68	-10.28
CN1CCCN(C(=O)C2=CSC(Cl)=C2)S1(=O)=O	REAL250004850715	0	28	0.0	-10.48	262.26	2.52	-7.96
COC1CCC(C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850716	0	41	0.0	-23.60	305.43	2.67	-20.93
CCN1C=C(CC(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850717	0	37	0.0	-14.34	303.42	2.54	-11.80
CC(C)N1C=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850718	0	37	0.0	-14.23	299.46	2.01	-12.22
CCC1=CC=CC=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850719	0	40	0.0	-11.00	314.75	5.01	-5.99
CN1CCCN(C(=O)C=CC2=CC=CN2)S1(=O)=O	REAL250004850720	0	33	0.0	-12.07	274.18	2.27	-9.80
CC(=O)N1CC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850721	0	35	0.0	-13.98	285.25	0.58	-13.40
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CO1	REAL250004850722	0	31	0.0	-20.47	260.40	2.61	-17.86
CN1CCCN(C(=O)CC2=NNC=C2)S1(=O)=O	REAL250004850723	0	31	0.0	-15.34	258.14	0.34	-15.00
CN1CCCN(C(=O)CC2=CC=NN2)S1(=O)=O	REAL250004850723	1	31	0.0	-12.76	258.96	0.22	-12.54
CC[C@H]1CC[C@H](C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850724	0	43	0.0	-18.86	321.17	5.25	-13.61
CC(C)C1(C)CC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850725	0	40	0.0	-9.43	299.05	3.87	-5.56
COC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NN1C	REAL250004850726	0	35	0.0	-19.61	283.26	0.37	-19.24
CC1CC(C(=O)N2CCCN(C)S2(=O)=O)CO1	REAL250004850727	0	35	0.0	-10.27	270.38	1.01	-9.26
CC(C)C(F)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850728	0	33	0.0	-9.51	260.76	2.32	-7.19
CCN1N=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850729	0	34	0.0	-11.83	272.43	1.61	-10.22
CN1CCCN(C(=O)C2=CCCCCC2)S1(=O)=O	REAL250004850730	0	38	0.0	-10.05	290.63	3.69	-6.36
CN1CCCN(C(=O)CC2=COC=C2)S1(=O)=O	REAL250004850731	0	31	0.0	-12.05	259.80	1.85	-10.20
CN1CCCN(C(=O)CCN2C=CN=N2)S1(=O)=O	REAL250004850732	0	33	0.0	-16.02	276.09	0.60	-15.42
CN1CCC(C(=O)N2CCCN(C)S2(=O)=O)C1=O	REAL250004850733	0	35	0.0	-16.56	273.31	2.28	-14.28
CN1CCCN(C(=O)C2CCCC2(C)C)S1(=O)=O	REAL250004850734	0	40	0.0	-8.96	284.40	4.01	-4.95
CC(=O)CC(C)(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850735	0	41	0.0	-13.15	308.49	3.34	-9.81
CN1CCCN(C(=O)C2=C3C=NC=CN3N=C2)S1(=O)=O	REAL250004850736	0	33	0.0	-20.62	280.64	1.66	-18.96
CCOC1CC(CC(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850737	0	41	0.0	-11.40	322.10	2.90	-8.50
CN1N=CC=C1CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850738	0	37	0.0	-13.25	301.56	2.19	-11.06
CN1CCCN(C(=O)C2(F)CCCC2)S1(=O)=O	REAL250004850739	0	34	0.0	-16.79	265.75	3.29	-13.50
CCC1=NC(C(=O)N2CCCN(C)S2(=O)=O)=CO1	REAL250004850740	0	33	0.0	-16.52	276.31	1.03	-15.49
CCOC1=NC(C(=O)N2CCCN(C)S2(=O)=O)=CO1	REAL250004850741	0	34	0.0	-15.26	287.60	-0.11	-15.37
CN1CCCN(C(=O)CC2C=CCCC2)S1(=O)=O	REAL250004850742	0	38	0.0	-9.67	291.69	3.99	-5.68
CC(=O)CCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850743	0	35	0.0	-15.46	286.08	2.33	-13.13
CC1CCCC1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850744	0	40	0.0	-9.14	303.73	4.06	-5.08
CC(C(=O)N1CCCN(C)S1(=O)=O)C1=CC=CC=C1	REAL250004850745	0	37	0.0	-20.80	295.11	4.90	-15.90
CN1CCCN(C(=O)C2=CC=NC=N2)S1(=O)=O	REAL250004850746	0	29	0.0	-16.23	246.62	2.58	-13.65
CC1=CC(C)=NC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850747	0	36	0.0	-17.68	294.50	3.97	-13.71
CN1CCCN(C(=O)C2CCC(F)C2)S1(=O)=O	REAL250004850748	0	34	0.0	-22.10	271.00	3.50	-18.60
CC1=C(C#N)C=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850749	0	35	0.0	-12.26	294.65	3.73	-8.53
CN1CCCN(C(=O)C2CCCC(F)(F)C2)S1(=O)=O	REAL250004850750	0	37	0.0	-18.75	293.57	4.19	-14.56
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1C#N	REAL250004850751	0	35	0.0	-12.06	295.34	3.83	-8.23
CC1CC(C)C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850752	0	38	0.0	-11.36	295.15	2.48	-8.88
CN1CCCN(C(=O)COC2=CSC=C2)S1(=O)=O	REAL250004850753	0	32	0.0	-11.94	278.81	2.78	-9.16
CN1CCCN(C(=O)[C@H]2C[C@@H]2C(F)F)S1(=O)=O	REAL250004850754	0	31	0.0	-11.81	265.78	2.51	-9.30
CCCCC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850755	0	39	0.0	-9.11	294.57	3.55	-5.56
CN1N=NC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850756	0	30	0.0	-13.66	246.99	-0.84	-14.50
CN1CCCN(C(=O)C2CCCOCC2)S1(=O)=O	REAL250004850757	0	38	0.0	-19.73	285.78	2.12	-17.61
COC(C)(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850758	0	37	0.0	-11.04	282.16	2.01	-9.03
CN1CCCN(C(=O)C2=NC=CS2)S1(=O)=O	REAL250004850759	0	27	0.0	-16.12	241.50	1.71	-14.41
CC1=C(C)SC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850760	0	33	0.0	-21.13	282.83	2.04	-19.09
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=C(C#N)O1	REAL250004850761	0	32	0.0	-12.03	279.11	2.35	-9.68
CN1CCCN(C(=O)CC2CCC(F)(F)C2)S1(=O)=O	REAL250004850762	0	37	0.0	-11.10	296.18	3.67	-7.43
CN1CCCN(C(=O)CC(C)(C)C#N)S1(=O)=O	REAL250004850763	0	34	0.0	-10.60	272.36	2.36	-8.24
CN1CCCN(C(=O)C2CCC(F)(F)C2)S1(=O)=O	REAL250004850764	0	34	0.0	-24.17	277.10	3.63	-20.54
CCC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CO1	REAL250004850765	0	34	0.0	-17.77	279.78	3.32	-14.45
CN1CCCN(C(=O)C2=COC(C3CCC3)=N2)S1(=O)=O	REAL250004850766	0	37	0.0	-15.97	301.04	2.33	-13.64
CN1CCCN(C(=O)CC2CCCOC2)S1(=O)=O	REAL250004850767	0	38	0.0	-10.66	290.72	1.75	-8.91
CN1CCCN(C(=O)CCC2=CN=CC=N2)S1(=O)=O	REAL250004850768	0	35	0.0	-13.09	290.26	1.02	-12.07
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CN1C	REAL250004850769	0	35	0.0	-20.45	283.64	3.80	-16.65
CC1COCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850770	0	38	0.0	-9.89	282.49	1.40	-8.49
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NS1	REAL250004850771	0	30	0.0	-16.50	262.76	2.56	-13.94
CCC1=CN=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850772	0	36	0.0	-12.91	294.77	2.47	-10.44
CN1CCCN(C(=O)C2=CC=C(Cl)N=C2)S1(=O)=O	REAL250004850773	0	30	0.0	-12.39	268.70	1.48	-10.91
CN(C)C1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850774	0	39	0.0	-19.86	305.97	3.97	-15.89
CN1CCCN(C(=O)C2=COC(C3CC3)=N2)S1(=O)=O	REAL250004850775	0	34	0.0	-16.11	286.29	1.84	-14.27
CC(=O)C1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850776	0	33	0.0	-17.47	283.68	2.78	-14.69
CC1=CC(=O)N(CC(=O)N2CCCN(C)S2(=O)=O)C=C1	REAL250004850777	0	37	0.0	-20.92	304.76	3.09	-17.83
CN1CCCN(C(=O)CCOCC(F)F)S1(=O)=O	REAL250004850778	0	34	0.0	-13.85	287.60	1.26	-12.59
CC1C(=O)CCC1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850779	0	39	0.0	-11.35	301.54	3.02	-8.33
CN1CCCN(C(=O)C2CC3=CC=C(F)C=C32)S1(=O)=O	REAL250004850780	0	35	0.0	-12.40	287.35	4.48	-7.92
CN1CCCN(C(=O)CCC(F)F)S1(=O)=O	REAL250004850781	0	30	0.0	-10.79	254.04	1.90	-8.89
CN1CCCN(C(=O)CC2OCCCO2)S1(=O)=O	REAL250004850782	0	36	0.0	-12.12	284.97	1.22	-10.90
CN1CCCN(C(=O)CC2OCCO2)S1(=O)=O	REAL250004850783	0	33	0.0	-12.37	267.05	0.32	-12.05
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC=N1	REAL250004850784	0	33	0.0	-18.34	273.36	2.50	-15.84
CN1N=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1C#N	REAL250004850785	0	32	0.0	-12.63	280.02	0.87	-11.76
CN1C=CC(C=CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850786	0	36	0.0	-15.15	297.82	4.09	-11.06
CCC(C)C(OC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850787	0	40	0.0	-11.24	300.42	2.76	-8.48
COC1=CN=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850788	0	33	0.0	-11.73	276.47	-0.72	-12.45
CN1CCCN(C(=O)C[C@H]2CCOC2)S1(=O)=O	REAL250004850789	0	35	0.0	-10.65	274.08	1.00	-9.65
CN1CCCN(C(=O)C2=C(Cl)OC=C2)S1(=O)=O	REAL250004850790	0	28	0.0	-19.67	254.15	2.36	-17.31
COC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)N=C1	REAL250004850791	0	37	0.0	-14.29	302.15	1.54	-12.75
CCC(C)CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850792	0	39	0.0	-9.11	298.68	3.58	-5.53
CN1CCCN(C(=O)C2=C3CCCC3=CO2)S1(=O)=O	REAL250004850793	0	35	0.0	-18.60	283.90	3.98	-14.62
CCC1OCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850794	0	38	0.0	-19.50	296.08	2.38	-17.12
CN1C(=O)CCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850795	0	35	0.0	-15.05	280.16	1.27	-13.78
CN1CCCN(C(=O)CCCCC(C)(C)C)S1(=O)=O	REAL250004850796	0	45	0.0	-9.05	339.61	4.88	-4.17
CN1CCCN(C(=O)CCCOC(C)(C)C)S1(=O)=O	REAL250004850797	0	43	0.0	-10.71	331.21	2.81	-7.90
CN1CCCN(C(=O)C2CC(C)(C)C2)S1(=O)=O	REAL250004850798	0	37	0.0	-9.27	278.08	2.98	-6.29
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CS1	REAL250004850799	0	31	0.0	-18.31	269.43	3.52	-14.79
CC1=COC(C(=O)N2CCCN(C)S2(=O)=O)=C1C	REAL250004850800	0	34	0.0	-17.68	277.54	3.22	-14.46
CN1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004850801	0	38	0.0	-10.60	308.30	5.12	-5.48
CN1CCCN(C(=O)COC(F)F)S1(=O)=O	REAL250004850802	0	28	0.0	-12.35	243.38	0.66	-11.69
CN1CCCN(C(=O)C2=C(Cl)C=CS2)S1(=O)=O	REAL250004850803	0	28	0.0	-19.08	261.82	3.18	-15.90
CCCC1=NC(C(=O)N2CCCN(C)S2(=O)=O)=CO1	REAL250004850804	0	36	0.0	-16.11	297.81	1.79	-14.32
CN1CCCN(C(=O)C2=COC(CC3CC3)=N2)S1(=O)=O	REAL250004850805	0	37	0.0	-16.24	307.92	2.57	-13.67
CN1N=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850806	0	30	0.0	-17.53	253.65	0.43	-17.10
CN1CCCN(C(=O)C2=CN3C=[NH+]C=C3C=C2)S1(=O)=O	REAL250004850807	0	35	1.0	-50.89	287.29	5.57	-45.32
CN1CCCN(C(=O)C2=CN3C=NC=C3C=C2)S1(=O)=O	REAL250004850807	1	34	0.0	-14.64	286.46	4.34	-10.30
CN1N=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1Cl	REAL250004850808	0	31	0.0	-17.36	275.57	2.40	-14.96
CN1CCCN(C(=O)C2=CN=C3CCCCN23)S1(=O)=O	REAL250004850809	0	38	0.0	-15.98	298.49	2.95	-13.03
CN1CCCN(C(=O)C2=CN(CC3CC3)N=N2)S1(=O)=O	REAL250004850810	0	37	0.0	-17.08	307.26	3.02	-14.06
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CS1	REAL250004850811	0	31	0.0	-17.97	266.96	3.31	-14.66
CN1N=CC(CCC(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850812	0	36	0.0	-14.00	298.15	0.82	-13.18
CN1CCCN(C(=O)CC2CCC3CC32)S1(=O)=O	REAL250004850813	0	38	0.0	-9.11	291.09	4.15	-4.96
CC1=CN=CC(CCC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850814	0	39	0.0	-11.90	317.60	3.50	-8.40
CN1CCCN(C(=O)CCC2=CN=CN=C2)S1(=O)=O	REAL250004850815	0	35	0.0	-12.32	290.93	2.67	-9.65
CN1CCCN(C(=O)C2CC2(F)F)S1(=O)=O	REAL250004850816	0	28	0.0	-11.21	243.62	1.72	-9.49
CN1CCCN(C(=O)CCCC(=O)C2CC2)S1(=O)=O	REAL250004850817	0	39	0.0	-14.87	317.19	3.93	-10.94
CN1CCCN(C(=O)CSC(F)F)S1(=O)=O	REAL250004850818	0	28	0.0	-11.29	255.27	1.78	-9.51
CC(C)C[C@@H]1C[C@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850819	0	40	0.0	-9.63	314.12	4.33	-5.30
CN1CCCN(C(=O)CCC2CCC(=O)N2)S1(=O)=O	REAL250004850820	0	38	0.0	-16.20	303.60	0.33	-15.87
CC1CCC(C(=O)N2CCCN(C)S2(=O)=O)CC1C	REAL250004850821	0	43	0.0	-19.67	311.03	4.76	-14.91
C=C[C@@H]1OCC[C@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850822	0	36	0.0	-10.60	282.52	1.47	-9.13
CC(C)CCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850823	0	39	0.0	-9.09	301.94	3.70	-5.39
CCCC1CCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850824	0	43	0.0	-19.22	327.11	5.52	-13.70
CN1N=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1Cl	REAL250004850825	0	31	0.0	-12.57	275.82	1.07	-11.50
CN1CCCN(C(=O)CCC(C)(C)[N+](=O)[O-])S1(=O)=O	REAL250004850826	0	38	0.0	-12.59	302.92	2.89	-9.70
CN1CCCN(C(=O)C2=CSC(C#N)=C2)S1(=O)=O	REAL250004850827	0	29	0.0	-10.90	266.30	2.52	-8.38
CN1CCCN(C(=O)C2=NSC=C2)S1(=O)=O	REAL250004850828	0	27	0.0	-16.89	240.80	1.75	-15.14
CCC1CCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850829	0	40	0.0	-9.40	297.94	4.01	-5.39
C#CCOC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850830	0	33	0.0	-13.19	273.94	2.37	-10.82
CN1CCCN(C(=O)C=CC2CCOC2)S1(=O)=O	REAL250004850831	0	36	0.0	-11.28	288.26	1.47	-9.81
CN1CCCN(C(=O)C2=NN3CCCC3=C2)S1(=O)=O	REAL250004850832	0	35	0.0	-20.45	283.43	2.88	-17.57
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=C(C#N)N1	REAL250004850833	0	33	0.0	-13.87	283.39	1.75	-12.12
CN1CCCN(C(=O)C2=C3CCCN3N=C2)S1(=O)=O	REAL250004850834	0	35	0.0	-20.46	284.79	2.28	-18.18
CN1CCCN(C(=O)CSC2CC2)S1(=O)=O	REAL250004850835	0	32	0.0	-10.81	274.17	3.10	-7.71
CN1C=CC(CCC(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850836	0	37	0.0	-14.83	304.11	2.35	-12.48
CC1=C(CC(=O)N2CCCN(C)S2(=O)=O)C=NN1C	REAL250004850837	0	37	0.0	-14.86	300.40	2.13	-12.73
CC1=CC(C#N)=CN=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850838	0	34	0.0	-15.17	294.25	2.08	-13.09
CN1CCCN(C(=O)[C@H]2C[C@@H]2C2CC2)S1(=O)=O	REAL250004850839	0	35	0.0	-9.68	284.95	3.81	-5.87
COC1CCCC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850840	0	41	0.0	-21.62	315.30	3.07	-18.55
CCN1N=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850841	0	33	0.0	-17.15	276.34	1.25	-15.90
CNC(=O)NCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850842	0	36	0.0	-17.12	295.54	-2.15	-19.27
CC(C(=O)N1CCCN(C)S1(=O)=O)C(C)(F)F	REAL250004850843	0	33	0.0	-12.44	261.01	2.15	-10.29
CCN1N=NC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850844	0	33	0.0	-13.76	271.21	0.10	-13.66
CCN1N=C(C)C(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850845	0	36	0.0	-16.87	294.85	1.77	-15.10
CN1CCCN(C(=O)C(F)=C2CCCC2)S1(=O)=O	REAL250004850846	0	35	0.0	-14.14	279.61	4.12	-10.02
CN1CCCN(C(=O)C2CC3CCC2CC3)S1(=O)=O	REAL250004850847	0	41	0.0	-19.44	295.96	4.71	-14.73
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CN1C(C)C	REAL250004850848	0	41	0.0	-18.99	324.25	5.26	-13.73
CN1CCCN(C(=O)CC2(C#N)CC2)S1(=O)=O	REAL250004850849	0	32	0.0	-15.95	267.55	2.46	-13.49
CC1=CSC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850850	0	31	0.0	-17.76	267.83	3.30	-14.46
CCCC(OC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850851	0	37	0.0	-11.29	285.55	2.34	-8.95
CN1C=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850852	0	31	0.0	-20.50	259.57	2.05	-18.45
CN1CCCN(C(=O)C2=NC=CC=C2Cl)S1(=O)=O	REAL250004850853	0	30	0.0	-19.82	264.18	3.16	-16.66
CN1CCCN(C(=O)C2=C(C3CC3)OC=N2)S1(=O)=O	REAL250004850854	0	34	0.0	-17.66	281.81	1.86	-15.80
CN1CCCN(C(=O)C2=C(F)C=CS2)S1(=O)=O	REAL250004850855	0	28	0.0	-21.47	252.77	2.80	-18.67
COCC(C)C(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850856	0	40	0.0	-10.11	300.36	1.65	-8.46
CCC[C@@H]1C[C@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850857	0	37	0.0	-9.77	294.91	3.78	-5.99
CN1CCCN(C(=O)C2=CN=CS2)S1(=O)=O	REAL250004850858	0	27	0.0	-19.02	241.13	0.80	-18.22
CC1=NC(C(=O)N2CCCN(C)S2(=O)=O)=C(C)O1	REAL250004850859	0	33	0.0	-16.69	272.93	0.94	-15.75
CN1CCCN(C(=O)CCCC2CC2)S1(=O)=O	REAL250004850860	0	37	0.0	-9.32	294.50	3.98	-5.34
CN1CCCN(C(=O)CCC2=NC=CC=N2)S1(=O)=O	REAL250004850861	0	35	0.0	-14.35	291.26	1.85	-12.50
CN1CCCN(C(=O)C2=CC3=CN=CC=C3O2)S1(=O)=O	REAL250004850862	0	33	0.0	-16.61	280.28	2.69	-13.92
CN1CCCN(C(=O)CCC2=CN=CS2)S1(=O)=O	REAL250004850863	0	33	0.0	-11.55	286.05	1.88	-9.67
CC(C)N1C=C(C(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004850864	0	36	0.0	-16.42	295.56	1.96	-14.46
CN1CCCN(C(=O)CC(C)(C)C2CC2)S1(=O)=O	REAL250004850865	0	40	0.0	-8.54	296.78	4.00	-4.54
CN1CCCN(C(=O)CN2CCCCC2=O)S1(=O)=O	REAL250004850866	0	38	0.0	-15.54	299.55	2.14	-13.40
CCC1=NC(C)=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850867	0	36	0.0	-17.02	294.52	0.66	-16.36
CN1CCCN(C(=O)C2=C(C3CC3)N=CO2)S1(=O)=O	REAL250004850868	0	34	0.0	-18.63	281.70	0.89	-17.74
CN1CCCN(C(=O)C2(F)CCCCC2)S1(=O)=O	REAL250004850869	0	37	0.0	-15.24	281.97	3.86	-11.38
CN1CCCN(C(=O)C2=CC=CC(C#N)=N2)S1(=O)=O	REAL250004850870	0	31	0.0	-18.34	272.36	3.01	-15.33
CN1CCCN(C(=O)CC2CCCC(=O)N2)S1(=O)=O	REAL250004850871	0	38	0.0	-15.67	297.34	0.46	-15.21
CN1CCCN(C(=O)C2CCCSC2)S1(=O)=O	REAL250004850872	0	35	0.0	-10.42	274.92	2.96	-7.46
CN1CCCN(C(=O)C2=NN3CCOC3=C2)S1(=O)=O	REAL250004850873	0	33	0.0	-19.65	274.30	-0.02	-19.67
C#CC1=CC=CC=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850874	0	36	0.0	-13.61	304.24	4.96	-8.65
CC(C)C1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)N=C1	REAL250004850875	0	39	0.0	-16.63	311.78	4.60	-12.03
CN1C=C(C(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004850876	0	30	0.0	-17.72	254.31	0.59	-17.13
C[C@H](CC1=CC=CC=C1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850877	0	40	0.0	-10.33	310.43	4.95	-5.38
CN1CCCN(C(=O)C2=CN(CCF)N=C2)S1(=O)=O	REAL250004850878	0	34	0.0	-14.06	287.41	1.64	-12.42
CN1C=NC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850879	0	31	0.0	-15.49	250.80	1.98	-13.51
CC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850880	0	36	0.0	-12.93	295.52	2.71	-10.22
COC1=CC=CN=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850881	0	37	0.0	-15.33	302.43	1.41	-13.92
CN1CCCN(C(=O)C2(F)CCOC2)S1(=O)=O	REAL250004850882	0	32	0.0	-16.39	256.80	0.78	-15.61
CN1CCCN(C(=O)C2(CCF)CC2)S1(=O)=O	REAL250004850883	0	34	0.0	-9.64	273.31	3.03	-6.61
CCC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CN1C	REAL250004850884	0	38	0.0	-19.96	304.41	4.54	-15.42
CN1CCCN(C(=O)CN2C=C(Cl)C=N2)S1(=O)=O	REAL250004850885	0	31	0.0	-13.54	276.41	1.74	-11.80
CN1CCCN(C(=O)CC2(C)CCCC2)S1(=O)=O	REAL250004850886	0	40	0.0	-8.81	297.27	3.92	-4.89
CN1CCCN(C(=O)COCC2=CC=NC=C2)S1(=O)=O	REAL250004850887	0	37	0.0	-14.32	308.42	2.55	-11.77
CN1CCCN(C(=O)CCCCCC#N)S1(=O)=O	REAL250004850888	0	37	0.0	-15.34	305.23	3.71	-11.63
CCOC1CC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850889	0	38	0.0	-10.00	298.20	2.10	-7.90
CN1CCCN(C(=O)COCC2=CC=CN=C2)S1(=O)=O	REAL250004850890	0	37	0.0	-14.53	308.38	2.52	-12.01
CN1C=C([C@@H]2C[C@H]2C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850891	0	38	0.0	-13.93	312.88	2.93	-11.00
CN1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CN=C2)S1(=O)=O	REAL250004850892	0	37	0.0	-12.08	302.87	3.34	-8.74
CN1CCCN(C(=O)CC2CCC(=O)NC2)S1(=O)=O	REAL250004850893	0	38	0.0	-14.04	296.73	0.13	-13.91
CN1CCCN(C(=O)COCC2CCCC2)S1(=O)=O	REAL250004850894	0	41	0.0	-11.22	319.00	4.00	-7.22
CN1CCCN(C(=O)CC2CC3CCC2O3)S1(=O)=O	REAL250004850895	0	39	0.0	-10.85	297.40	2.04	-8.81
CN1CCCN(C(=O)C2=CCC(C)(C)CC2)S1(=O)=O	REAL250004850896	0	41	0.0	-9.73	310.18	4.12	-5.61
CC1CC=C(C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850897	0	38	0.0	-9.95	294.63	3.80	-6.15
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004850898	0	32	0.0	-16.83	267.20	1.93	-14.90
CN1CCCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)S1(=O)=O	REAL250004850899	0	36	0.0	-11.73	273.90	1.28	-10.45
CC(C)CCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850900	0	42	0.0	-9.11	323.44	4.48	-4.63
CN1CCCN(C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)S1(=O)=O	REAL250004850901	0	37	0.0	-30.75	282.96	4.31	-26.44
CC(C(=O)N1CCCN(C)S1(=O)=O)C1CCC1	REAL250004850902	0	37	0.0	-19.75	287.13	4.08	-15.67
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NC=C1C#N	REAL250004850903	0	34	0.0	-17.16	291.64	3.64	-13.52
CCC(CC(F)F)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850904	0	36	0.0	-11.29	281.06	3.13	-8.16
CCC(C)(C)OCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850905	0	40	0.0	-11.42	304.75	3.05	-8.37
CN1CCCN(C(=O)C2CC(C(C)(C)C)C2)S1(=O)=O	REAL250004850906	0	43	0.0	-8.96	316.54	4.49	-4.47
CC1=CN(C)N=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850907	0	34	0.0	-20.55	278.14	2.58	-17.97
CN1CCCN(C(=O)[C@H]2C[C@@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004850908	0	38	0.0	-11.24	307.72	5.10	-6.14
CN1CCCN(C(=O)C2=CN=CC(Cl)=C2)S1(=O)=O	REAL250004850909	0	30	0.0	-10.65	266.92	1.57	-9.08
CN1CCCN(C(=O)C2=NN3CCCCC3=C2)S1(=O)=O	REAL250004850910	0	38	0.0	-19.21	301.37	3.69	-15.52
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)N(C)N=C1	REAL250004850911	0	34	0.0	-13.52	282.91	1.23	-12.29
COCC(C)(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004850912	0	40	0.0	-9.63	304.68	1.96	-7.67
CN1CCCN(C(=O)C2CCC(F)CC2)S1(=O)=O	REAL250004850913	0	37	0.0	-19.17	288.46	4.07	-15.10
CCC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850914	0	36	0.0	-17.48	291.22	4.06	-13.42
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)N=C1C	REAL250004850915	0	36	0.0	-17.74	290.05	3.86	-13.88
CN1CCCN(C(=O)CC2CC(F)(F)C2)S1(=O)=O	REAL250004850916	0	34	0.0	-10.62	281.04	3.10	-7.52
CC(OC1=CC=CC=N1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850917	0	37	0.0	-14.43	299.87	1.98	-12.45
COC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=NN1C	REAL250004850918	0	35	0.0	-14.48	294.11	-0.49	-14.97
CN1CCCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])S1(=O)=O	REAL250004850919	0	30	0.0	-11.72	259.54	1.92	-9.80
CN1CCCN(C(=O)C2CC3C=CC2C3)S1(=O)=O	REAL250004850920	0	36	0.0	-9.36	274.25	3.60	-5.76
COC(CC(C)C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850921	0	40	0.0	-11.09	297.71	3.04	-8.05
CN1CCCN(C(=O)C2SCCCS2)S1(=O)=O	REAL250004850922	0	33	0.0	-13.01	277.14	3.06	-9.95
CN1CCCN(C(=O)C2CCC3CC3C2)S1(=O)=O	REAL250004850923	0	38	0.0	-18.55	290.62	4.71	-13.84
CC1=C(F)C=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850924	0	34	0.0	-11.25	281.19	3.48	-7.77
CN1CCCN(C(=O)C2=CC=C3NC=NC3=C2)S1(=O)=O	REAL250004850925	0	34	0.0	-19.48	282.72	2.55	-16.93
CN1CC(C(=O)N2CCCN(C)S2(=O)=O)CCC1=O	REAL250004850926	0	38	0.0	-22.46	299.33	2.08	-20.38
CC(CC(=O)N1CCCN(C)S1(=O)=O)N1C=CC=N1	REAL250004850927	0	37	0.0	-12.65	296.84	2.30	-10.35
CN1CCCN(C(=O)C(F)=C2CCC2)S1(=O)=O	REAL250004850928	0	32	0.0	-14.75	263.74	3.60	-11.15
CC1CCCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850929	0	40	0.0	-8.87	284.50	3.62	-5.25
C=CCCN1C=C(C(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004850930	0	37	0.0	-16.49	310.80	2.76	-13.73
CN1CCCN(C(=O)C2CCCC(F)C2)S1(=O)=O	REAL250004850931	0	37	0.0	-9.82	281.44	3.32	-6.50
COCC1=NOC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850932	0	34	0.0	-21.30	288.82	0.92	-20.38
CC1=C(C)CC(C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850933	0	41	0.0	-17.97	309.64	5.04	-12.93
CN1CCCN(C(=O)C2CC3(CCC3)C2)S1(=O)=O	REAL250004850934	0	38	0.0	-9.44	292.65	3.99	-5.45
COC1=CC=NC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850935	0	34	0.0	-19.57	281.11	2.06	-17.51
CCN1C=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850936	0	34	0.0	-19.97	280.88	2.90	-17.07
CN1CCCN(C(=O)C=CC2CCCC2)S1(=O)=O	REAL250004850937	0	38	0.0	-9.97	297.48	4.05	-5.92
CN1CCCN(C(=O)C2CCC(=O)C2)S1(=O)=O	REAL250004850938	0	33	0.0	-12.19	261.29	1.82	-10.37
CN1CCCN(C(=O)C2=CN3CCCCC3=C2)S1(=O)=O	REAL250004850939	0	39	0.0	-19.47	304.67	4.98	-14.49
COCC1(CC(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850940	0	38	0.0	-10.93	302.87	1.97	-8.96
CN1CCCN(C(=O)CC2(C)CC2(F)Cl)S1(=O)=O	REAL250004850941	0	34	0.0	-9.37	291.74	3.45	-5.92
CC1=NC=CC(CCC(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850942	0	38	0.0	-13.38	312.32	2.64	-10.74
CN1C=CC(CC(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850943	0	34	0.0	-16.36	281.09	1.66	-14.70
C=CCN1C=C(C(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004850944	0	34	0.0	-17.11	289.57	2.00	-15.11
CN1CCCN(C(=O)C2=CN(C3CCC3)N=N2)S1(=O)=O	REAL250004850945	0	37	0.0	-16.08	300.69	2.57	-13.51
CN1CCCN(C(=O)[C@@H]2C[C@H]2CC(C)(C)C)S1(=O)=O	REAL250004850946	0	43	0.0	-9.73	329.81	4.70	-5.03
CN1CCCN(C(=O)C2=CC=CC(C3CC3)=C2)S1(=O)=O	REAL250004850947	0	38	0.0	-18.54	306.16	5.75	-12.79
COC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004850948	0	32	0.0	-16.47	271.44	2.39	-14.08
CN(C)C1=CN=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004850949	0	37	0.0	-18.96	301.19	2.47	-16.49
CN1CCCN(C(=O)CCCCC#N)S1(=O)=O	REAL250004850950	0	34	0.0	-14.29	283.73	2.93	-11.36
CC(=CC1=CC=NC=C1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850951	0	37	0.0	-11.22	294.13	3.00	-8.22
CC(=CC1=CC=CC=N1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850952	0	37	0.0	-18.91	295.85	4.45	-14.46
CC(=CC1=CC=CN=C1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850953	0	37	0.0	-21.90	294.25	3.64	-18.26
CC(=CC1=CC=CO1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850954	0	35	0.0	-17.94	289.49	3.88	-14.06
C[C@H]1CC[C@H](C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850955	0	40	0.0	-18.61	303.62	4.69	-13.92
CC(C)C1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CN1	REAL250004850956	0	38	0.0	-14.24	305.23	2.75	-11.49
CN1CCCN(C(=O)[C@@H]2C[C@H]2C2CCC2)S1(=O)=O	REAL250004850957	0	38	0.0	-9.94	300.05	4.29	-5.65
CN1CCCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)S1(=O)=O	REAL250004850958	0	39	0.0	-9.48	286.78	4.13	-5.35
CC(CC(=O)N1CCCN(C)S1(=O)=O)N1C=CN=C1	REAL250004850959	0	37	0.0	-12.60	297.46	3.79	-8.81
CCN1C=CC(CC(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004850960	0	37	0.0	-16.12	302.68	2.51	-13.61
CN1CCCN(C(=O)[C@]23C[C@H]2COC3)S1(=O)=O	REAL250004850961	0	33	0.0	-10.69	261.96	0.77	-9.92
CN1CCCN(C(=O)C2CC2C2CCCC2)S1(=O)=O	REAL250004850962	0	41	0.0	-9.18	310.94	4.90	-4.28
CSCC1(CC(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004850963	0	38	0.0	-10.43	313.24	4.01	-6.42
CN1CCCN(C(=O)CC2(C#N)CCCCC2)S1(=O)=O	REAL250004850964	0	41	0.0	-14.96	312.27	3.79	-11.17
CC(=CC(=O)N1CCCN(C)S1(=O)=O)C(C)(C)C	REAL250004850965	0	40	0.0	-9.67	302.42	3.80	-5.87
CN1C=C(C=CC(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004850966	0	34	0.0	-20.72	289.76	0.91	-19.81
CN1CCCN(C(=O)CN2C=C(C3CC3)C=N2)S1(=O)=O	REAL250004850967	0	38	0.0	-14.47	310.62	3.36	-11.11
CN1CCCN(C(=O)C2CC3(CC3(F)F)C2)S1(=O)=O	REAL250004850968	0	35	0.0	-9.93	289.13	3.75	-6.18
CN1CCCN(C(=O)C2CC3CC3C2)S1(=O)=O	REAL250004850969	0	35	0.0	-9.41	266.72	3.37	-6.04
CC(=CC(=O)N1CCCN(C)S1(=O)=O)C1=CC=CO1	REAL250004850970	0	35	0.0	-12.32	288.15	3.13	-9.19
CN1CCCN(C(=O)C2=CC=NN2C(F)F)S1(=O)=O	REAL250004850971	0	31	0.0	-13.53	262.45	0.90	-12.63
CN1CCCN(C(=O)C2CCCC3CC32)S1(=O)=O	REAL250004850972	0	38	0.0	-19.10	287.61	4.57	-14.53
CN1CCCN(C(=O)CCCC2=CC=CN=C2)S1(=O)=O	REAL250004850973	0	39	0.0	-12.60	317.62	3.65	-8.95
CN1CCCN(C(=O)C2=CC=C(CF)C=C2)S1(=O)=O	REAL250004850974	0	34	0.0	-19.69	284.66	4.50	-15.19
COC(C(=O)N1CCCN(C)S1(=O)=O)C1CCOC1	REAL250004850975	0	39	0.0	-24.67	304.46	1.37	-23.30
CN1CCCN(C(=O)CCC2CC2(F)F)S1(=O)=O	REAL250004850976	0	34	0.0	-11.37	285.04	3.34	-8.03
COCCCOCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004850977	0	41	0.0	-11.36	329.76	0.82	-10.54
COCC1=CN=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004850978	0	37	0.0	-13.58	305.26	0.77	-12.81
CC1=C(CC(=O)N2CCCN(C)S2(=O)=O)OC=C1	REAL250004850979	0	34	0.0	-12.83	280.37	2.66	-10.17
CN1CCCN(C(=O)C2=CN=C3CCCN23)S1(=O)=O	REAL250004850980	0	35	0.0	-17.81	283.88	3.16	-14.65
CC1=NC=C(C(=O)N2CCCN(C)S2(=O)=O)C(N)=N1	REAL250004850981	0	34	0.0	-13.06	281.51	-0.29	-13.35
CN1CCCN(C(=O)C2=C3CCCCN3C=C2)S1(=O)=O	REAL250004850982	0	39	0.0	-15.06	306.82	4.27	-10.79
CN1CCCN(C(=O)C2=CC=C(C3CC3)C=C2)S1(=O)=O	REAL250004850983	0	38	0.0	-17.37	305.37	5.79	-11.58
COC(C(=O)N1CCCN(C)S1(=O)=O)C1CCCC1	REAL250004850984	0	41	0.0	-21.65	314.00	3.86	-17.79
CC(CC1=CC=CO1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850985	0	37	0.0	-11.14	291.92	3.11	-8.03
CN1CCCN(C(=O)C2CCC2(C)C)S1(=O)=O	REAL250004850986	0	37	0.0	-8.82	275.95	3.32	-5.50
CC[C@@H]1CCO[C@@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850987	0	38	0.0	-12.56	285.83	2.92	-9.64
CC(CC(=O)N1CCCN(C)S1(=O)=O)C1CCCO1	REAL250004850988	0	41	0.0	-10.81	310.95	2.42	-8.39
CN1CCCN(C(=O)C2=CN(C3CC3)N=N2)S1(=O)=O	REAL250004850989	0	34	0.0	-16.74	285.04	2.11	-14.63
CN1CCCN(C(=O)COCC(F)F)S1(=O)=O	REAL250004850990	0	31	0.0	-16.01	266.65	1.57	-14.44
CN1CCCN(C(=O)[C@@H]2C[C@H]2OC(C)(C)C)S1(=O)=O	REAL250004850991	0	41	0.0	-10.99	321.49	2.63	-8.36
CN1CCCN(C(=O)C2=NC=CC=C2F)S1(=O)=O	REAL250004850992	0	30	0.0	-22.23	256.18	2.81	-19.42
CC1=COC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004850993	0	31	0.0	-12.77	261.90	1.70	-11.07
COCC(OC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850994	0	35	0.0	-20.32	284.81	0.45	-19.87
CC(CC(=O)N1CCCN(C)S1(=O)=O)C1=CC=CO1	REAL250004850995	0	37	0.0	-11.07	298.72	3.34	-7.73
CN1CCCN(C(=O)C2=CC3=NN=NN3C=C2)S1(=O)=O	REAL250004850996	0	32	0.0	-18.06	276.20	1.09	-16.97
CCCC(OCC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004850997	0	40	0.0	-10.77	311.25	3.45	-7.32
COC1CC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004850998	0	35	0.0	-10.79	275.68	1.19	-9.60
CCOC(C(=O)N1CCCN(C)S1(=O)=O)C1CC1	REAL250004850999	0	38	0.0	-11.29	296.73	3.41	-7.88
CN1CCCN(C(=O)C=CC2=CC=CS2)S1(=O)=O	REAL250004851000	0	32	0.0	-11.59	279.33	3.45	-8.14
CC(C)C1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851001	0	40	0.0	-18.22	317.38	5.57	-12.65
CN1CCCN(C(=O)C2=CN(C3CC3)N=C2)S1(=O)=O	REAL250004851002	0	35	0.0	-14.79	289.81	2.22	-12.57
CC(CC(=O)N1CCCN(C)S1(=O)=O)C1=CC=NC=C1	REAL250004851003	0	39	0.0	-11.26	310.05	3.34	-7.92
CN1CCCN(C(=O)CC2=CSC=N2)S1(=O)=O	REAL250004851004	0	30	0.0	-13.35	262.57	1.04	-12.31
CN1CCCN(C(=O)[C@@H]2COC(=O)N2)S1(=O)=O	REAL250004851005	0	30	0.0	-14.90	247.99	-2.45	-17.35
CN1CCCN(C(=O)C2CCCC3(CC3)C2)S1(=O)=O	REAL250004851006	0	41	0.0	-9.17	306.58	4.51	-4.66
CCCN1N=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851007	0	37	0.0	-11.56	293.93	2.36	-9.20
CC1=CN=CN1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851008	0	34	0.0	-14.37	279.93	3.34	-11.03
CC1=C[NH+]=CN1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851008	1	35	1.0	-34.38	284.41	3.90	-30.48
COC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1C	REAL250004851009	0	38	0.0	-13.08	304.01	2.81	-10.27
CCC1=CNC(=O)C(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851010	0	37	0.0	-21.25	306.47	1.27	-19.98
CN1N=CC(Cl)=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851011	0	31	0.0	-12.54	278.32	1.09	-11.45
CC1=CC(CC(=O)N2CCCN(C)S2(=O)=O)=CC(C)=C1	REAL250004851012	0	40	0.0	-11.33	321.89	5.21	-6.12
CCCCC(C(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004851013	0	45	0.0	-8.60	328.01	4.91	-3.69
COC(C(=O)N1CCCN(C)S1(=O)=O)C1CCC1	REAL250004851014	0	38	0.0	-21.06	297.10	3.36	-17.70
CN1CCCN(C(=O)[C@H]2[C@@H]3COC[C@@H]32)S1(=O)=O	REAL250004851015	0	33	0.0	-10.37	265.68	0.93	-9.44
CN1CCCN(C(=O)[C@H]2C[C@H]3C[C@H]3C2)S1(=O)=O	REAL250004851016	0	35	0.0	-9.42	268.50	3.51	-5.91
CN1CCCN(C(=O)C2CCC3(CC3)CC2)S1(=O)=O	REAL250004851017	0	41	0.0	-9.12	306.47	4.50	-4.62
CN1C=C(Cl)C(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851018	0	31	0.0	-21.29	273.82	2.54	-18.75
CN1CCCN(C(=O)C2=C(Cl)SC=C2)S1(=O)=O	REAL250004851019	0	28	0.0	-19.86	264.10	3.20	-16.66
CN1CCCN(C(=O)C2CC3(CC3)C2)S1(=O)=O	REAL250004851020	0	35	0.0	-9.56	275.20	3.54	-6.02
CN1C=C(CCC(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004851021	0	36	0.0	-17.63	298.08	1.13	-16.50
CC1=CC=NN1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851022	0	34	0.0	-14.91	281.04	1.71	-13.20
CN1CCCN(C(=O)CC2=CC(C3CC3)=NO2)S1(=O)=O	REAL250004851023	0	37	0.0	-13.24	306.21	3.57	-9.67
CN1CCCN(C(=O)C2=CSC=C2Cl)S1(=O)=O	REAL250004851024	0	28	0.0	-11.16	264.14	2.48	-8.68
CCC(CC(=O)N1CCCN(C)S1(=O)=O)C(C)(C)C	REAL250004851025	0	45	0.0	-8.75	317.40	4.14	-4.61
CN1CCCN(C(=O)C2=CC=C(C(F)F)O2)S1(=O)=O	REAL250004851026	0	31	0.0	-16.83	273.54	3.15	-13.68
CN1CCCN(C(=O)C2=C(C(F)F)N=CO2)S1(=O)=O	REAL250004851027	0	30	0.0	-21.18	260.90	-0.59	-21.77
CN1CCCN(C(=O)C2=CC=NC3=CC=NN32)S1(=O)=O	REAL250004851028	0	33	0.0	-17.92	282.14	1.71	-16.21
CC1=NOC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851029	0	30	0.0	-11.91	255.33	1.19	-10.72
CCC1=NOC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851030	0	33	0.0	-19.43	276.71	2.65	-16.78
CN1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CO2)S1(=O)=O	REAL250004851031	0	35	0.0	-11.67	292.44	3.37	-8.30
CN1CCCN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)S1(=O)=O	REAL250004851032	0	36	0.0	-37.41	292.15	-0.63	-38.04
CCC(NC(C)=O)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851033	0	37	0.0	-17.38	290.52	0.47	-16.91
CN1CCCN(C(=O)[C@H]2CCC(=O)O2)S1(=O)=O	REAL250004851034	0	31	0.0	-31.60	256.51	2.52	-29.08
CN1C(=O)OCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851035	0	33	0.0	-30.15	274.57	0.86	-29.29
CN1CCCN(C(=O)C2=NC=C3C=CC=CN32)S1(=O)=O	REAL250004851036	0	34	0.0	-20.21	281.55	4.99	-15.22
CC1=CC(C)=C(C(=O)N2CCCN(C)S2(=O)=O)S1	REAL250004851037	0	34	0.0	-17.43	288.32	4.11	-13.32
CC1OC(C)C(C(=O)N2CCCN(C)S2(=O)=O)C1C	REAL250004851038	0	41	0.0	-9.51	303.87	2.28	-7.23
CSC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CO1	REAL250004851039	0	32	0.0	-20.57	282.94	3.00	-17.57
CN1CCCN(C(=O)C2=COC(C(F)F)=C2)S1(=O)=O	REAL250004851040	0	31	0.0	-22.67	273.53	2.89	-19.78
CN1CCCN(C(=O)C2CC(C3CC3)C2)S1(=O)=O	REAL250004851041	0	38	0.0	-9.45	295.64	4.33	-5.12
CC1C(C(=O)N2CCCN(C)S2(=O)=O)C1C1CC1	REAL250004851042	0	38	0.0	-9.41	294.40	4.18	-5.23
CN1CCCN(C(=O)C2CCCC23CC3)S1(=O)=O	REAL250004851043	0	38	0.0	-9.78	288.03	4.02	-5.76
COC1=CN=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1C	REAL250004851044	0	37	0.0	-13.46	298.39	0.98	-12.48
CN1CCCN(C(=O)C2=CC=CN=N2)S1(=O)=O	REAL250004851045	0	29	0.0	-17.44	246.66	1.33	-16.11
CC1CC(C(=O)N2CCCN(C)S2(=O)=O)C(C)O1	REAL250004851046	0	38	0.0	-9.33	291.59	1.70	-7.63
CN1CCCN(C(=O)C2CC3CC2C2CC23)S1(=O)=O	REAL250004851047	0	39	0.0	-10.02	285.93	4.14	-5.88
CCN1C=C(C(=O)N2CCCN(C)S2(=O)=O)C(C)=N1	REAL250004851048	0	37	0.0	-21.47	301.68	2.89	-18.58
CN1CCCN(C(=O)CC2=CC=C(C#N)N=C2)S1(=O)=O	REAL250004851049	0	34	0.0	-14.37	294.89	2.40	-11.97
CC(C(=O)N1CCCN(C)S1(=O)=O)C(C)C(C)(C)C	REAL250004851050	0	45	0.0	-8.69	309.17	3.84	-4.85
CC1=CN=C(F)C(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851051	0	33	0.0	-14.20	279.76	1.76	-12.44
CC1=CC(F)=NC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851052	0	33	0.0	-12.64	277.45	1.54	-11.10
CN1CCCN(C(=O)C2=COC(C#N)=C2)S1(=O)=O	REAL250004851053	0	29	0.0	-21.87	259.33	2.30	-19.57
CN1CCCN(C(=O)C2=CN(C(F)F)N=C2)S1(=O)=O	REAL250004851054	0	31	0.0	-12.91	271.95	0.79	-12.12
CCOCCCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851055	0	43	0.0	-10.75	339.91	3.23	-7.52
CN1CCCN(C(=O)C2=NC=C3CCCCN32)S1(=O)=O	REAL250004851056	0	38	0.0	-16.63	297.65	4.51	-12.12
CC1=CON=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851057	0	30	0.0	-17.31	251.43	2.14	-15.17
CN1CCCN(C(=O)C2=CN3C=CN=C3N=C2)S1(=O)=O	REAL250004851058	0	33	0.0	-23.23	284.01	4.95	-18.28
CC1CC1C1CC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851059	0	38	0.0	-9.49	300.01	4.30	-5.19
CCN1N=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1C	REAL250004851060	0	37	0.0	-15.31	301.37	2.01	-13.30
CN1CCCN(C(=O)C2=CN(CC3CC3)N=C2)S1(=O)=O	REAL250004851061	0	38	0.0	-22.93	311.96	3.84	-19.09
CN1CCCN(C(=O)C2=CN=C3C=CNC3=C2)S1(=O)=O	REAL250004851062	0	34	0.0	-20.39	283.10	1.70	-18.69
CCC1=CC=C(CC(=O)N2CCCN(C)S2(=O)=O)N=C1	REAL250004851063	0	39	0.0	-13.69	315.50	3.68	-10.01
CN1CCCN(C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)S1(=O)=O	REAL250004851064	0	39	0.0	-11.53	290.65	2.98	-8.55
CN1N=NC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851065	0	29	0.0	-18.01	249.35	-0.06	-18.07
CN1CCCN(C(=O)C2=CN=C(C3CC3)O2)S1(=O)=O	REAL250004851066	0	34	0.0	-16.74	286.24	1.16	-15.58
CC1=NC=C(CC(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004851067	0	33	0.0	-14.10	276.48	-0.50	-14.60
CN1CCC(CC(=O)N2CCCN(C)S2(=O)=O)C1=O	REAL250004851068	0	38	0.0	-17.92	300.64	2.71	-15.21
CN1CCCN(C(=O)CC2=CC=C(F)C=N2)S1(=O)=O	REAL250004851069	0	33	0.0	-13.12	278.98	2.34	-10.78
CC1=COC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851070	0	31	0.0	-17.76	260.36	2.74	-15.02
CN1CCCN(C(=O)C=CC2=CC=CC=C2F)S1(=O)=O	REAL250004851071	0	35	0.0	-12.36	294.55	4.40	-7.96
CN1CCCN(C(=O)C=CC2=CC=C(F)C=C2)S1(=O)=O	REAL250004851072	0	35	0.0	-10.90	294.93	4.39	-6.51
CN1CCCN(C(=O)C2=CC=CN3N=CC=C23)S1(=O)=O	REAL250004851073	0	34	0.0	-15.92	286.45	2.76	-13.16
CN1CCCN(C(=O)CC2CCNC2=O)S1(=O)=O	REAL250004851074	0	35	0.0	-17.36	278.41	0.49	-16.87
CN1C(=O)NCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851075	0	34	0.0	-14.74	272.38	-1.52	-16.26
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)NC=N1	REAL250004851076	0	31	0.0	-14.86	259.70	0.94	-13.92
CN1C=NC(C(=O)N2CCCN(C)S2(=O)=O)=CC1=O	REAL250004851077	0	33	0.0	-27.14	277.23	3.05	-24.09
CC1CN(C)CC(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004851078	0	40	0.0	-12.41	305.06	0.25	-12.16
CCCC(CC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851079	0	39	0.0	-9.34	292.50	3.55	-5.79
CN1CCCN(C(=O)C2C3(CC3)C23CC3)S1(=O)=O	REAL250004851080	0	36	0.0	-11.15	295.30	4.48	-6.67
CN1CCCN(C(=O)CC(C)(C)CC(F)F)S1(=O)=O	REAL250004851081	0	39	0.0	-9.95	297.64	3.46	-6.49
CN1CCCN(C(=O)C2CCC=CCC2)S1(=O)=O	REAL250004851082	0	38	0.0	-9.20	285.89	3.81	-5.39
CCN1C=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1C	REAL250004851083	0	38	0.0	-14.67	304.40	3.97	-10.70
COC(=O)[C@@H]1CC[C@@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851084	0	37	0.0	-11.54	289.99	3.27	-8.27
CN1CCCN(C(=O)C=CC2=CSC=C2)S1(=O)=O	REAL250004851085	0	32	0.0	-11.11	279.17	3.33	-7.78
CN1CCCN(C(=O)C[C@@H]2C[C@H]2C2CC2)S1(=O)=O	REAL250004851086	0	38	0.0	-9.41	304.50	4.66	-4.75
C=CC(C)(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851087	0	37	0.0	-8.59	281.74	3.14	-5.45
CC1COC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004851088	0	35	0.0	-11.80	271.51	2.01	-9.79
CN1CCCN(C(=O)CC2CC(C)(C)CO2)S1(=O)=O	REAL250004851089	0	41	0.0	-11.38	316.38	2.93	-8.45
CN1CCCN(C(=O)C2CCCC(=O)N2C)S1(=O)=O	REAL250004851090	0	38	0.0	-13.84	289.85	1.22	-12.62
C=C1CCC(C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004851091	0	38	0.0	-9.16	287.48	3.63	-5.53
CN1CCCN(C(=O)C2CCC=CCCC2)S1(=O)=O	REAL250004851092	0	41	0.0	-17.41	301.60	4.93	-12.48
CN1N=C2CCCC2=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851093	0	38	0.0	-15.43	306.54	2.54	-12.89
CN1CCCN(C(=O)C2=CC=NN2C2CC2)S1(=O)=O	REAL250004851094	0	35	0.0	-12.85	287.68	2.41	-10.44
CC1=CN=C(F)C=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851095	0	33	0.0	-13.47	278.64	1.65	-11.82
CC(C(=O)N1CCCN(C)S1(=O)=O)C1CCCO1	REAL250004851096	0	38	0.0	-12.02	285.82	2.44	-9.58
CN1CCCN(C(=O)COCC2=CC=CC=N2)S1(=O)=O	REAL250004851097	0	37	0.0	-13.33	306.31	2.61	-10.72
COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851098	0	34	0.0	-14.52	281.01	3.05	-11.47
CN1CCCN(C(=O)[C@H]2CC[C@@H](C(N)=O)C2)S1(=O)=O	REAL250004851099	0	38	0.0	-31.00	300.33	0.08	-30.92
C[C@@H]1CC=CC[C@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851100	0	38	0.0	-9.56	287.50	3.87	-5.69
C#CCSCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851101	0	30	0.0	-12.25	269.36	2.79	-9.46
CC(=O)C1=CN=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851102	0	35	0.0	-15.63	290.84	1.44	-14.19
CN1CCCN(C(=O)C2=NC=CC=N2)S1(=O)=O	REAL250004851103	0	29	0.0	-22.25	247.76	1.67	-20.58
CN1CCCN(C(=O)C2C3CCC(=O)C32)S1(=O)=O	REAL250004851104	0	34	0.0	-14.75	276.45	2.48	-12.27
COC1=NN(C)C=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851105	0	35	0.0	-16.25	292.88	-1.32	-17.57
CCOC1C(C)C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851106	0	38	0.0	-10.96	301.79	2.14	-8.82
CN1C=C(C(=O)N2CCCN(C)S2(=O)=O)N(C)C1=O	REAL250004851107	0	35	0.0	-17.11	292.29	1.99	-15.12
CN1CCCN(C(=O)CC2=CON=C2)S1(=O)=O	REAL250004851108	0	30	0.0	-12.99	254.05	1.29	-11.70
CN1CCCN(C(=O)CCN2C=NN=N2)S1(=O)=O	REAL250004851109	0	32	0.0	-17.33	270.81	1.02	-16.31
CN1C=NC(C=CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851110	0	35	0.0	-19.12	293.61	3.81	-15.31
CN1CCCN(C(=O)CC2CC=CCC2)S1(=O)=O	REAL250004851111	0	38	0.0	-9.38	291.96	4.04	-5.34
CN1CCCN(C(=O)CC2CCCC2(F)F)S1(=O)=O	REAL250004851112	0	37	0.0	-10.93	293.81	3.58	-7.35
CN1CCCN(C(=O)C2CC[C@@H]3C[C@@H]3CC2)S1(=O)=O	REAL250004851113	0	41	0.0	-18.97	296.67	4.90	-14.07
CC1=CC=C(C#N)C=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851114	0	35	0.0	-14.10	295.86	3.93	-10.17
CC1=CC(CC(=O)N2CCCN(C)S2(=O)=O)=NO1	REAL250004851115	0	33	0.0	-14.78	275.32	2.08	-12.70
CC1=NOC(CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851116	0	33	0.0	-13.16	276.07	2.08	-11.08
C=CC(CC)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851117	0	37	0.0	-9.00	291.43	3.46	-5.54
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851118	0	38	0.0	-13.42	311.52	2.79	-10.63
CN1CCCN(C(=O)C2=CC3=CC=CN3C=N2)S1(=O)=O	REAL250004851119	0	34	0.0	-20.95	282.59	6.01	-14.94
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851120	0	37	0.0	-12.30	308.08	3.18	-9.12
CN1CCCN(C(=O)C2=CN(C3CCC3)N=C2)S1(=O)=O	REAL250004851121	0	38	0.0	-18.46	304.39	3.38	-15.08
CN1CCCN(C(=O)C2=CC3=NC=CC=C3O2)S1(=O)=O	REAL250004851122	0	33	0.0	-19.36	280.29	2.61	-16.75
CN1CCCN(C(=O)C2=CC=NN2C2CCC2)S1(=O)=O	REAL250004851123	0	38	0.0	-12.03	298.90	2.89	-9.14
CN1CCCN(C(=O)C2=CC=CC3=C2OCC3)S1(=O)=O	REAL250004851124	0	36	0.0	-16.10	293.73	2.75	-13.35
CC1=CC(CCC(=O)N2CCCN(C)S2(=O)=O)=NO1	REAL250004851125	0	36	0.0	-13.56	298.20	2.77	-10.79
CC(C)[N@@H+]1CCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851126	0	43	1.0	-30.12	307.55	3.33	-26.79
CC(C)[N@H+]1CCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851126	1	43	1.0	-47.83	317.60	4.29	-43.54
CC(C)N1CCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851126	1	42	0.0	-20.97	315.95	2.21	-18.76
CN1CCCN(C(=O)C=CC2=CN=CC(F)=C2)S1(=O)=O	REAL250004851127	0	34	0.0	-11.01	290.34	2.66	-8.35
CC[C@@H]1OCC[C@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851128	0	38	0.0	-9.77	291.23	1.74	-8.03
CC1=CC=CC=C1C(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851129	0	40	0.0	-10.86	306.95	4.73	-6.13
COC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NC=N1	REAL250004851130	0	33	0.0	-16.40	278.94	1.04	-15.36
COC1=NC=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851131	0	33	0.0	-16.09	278.80	-0.32	-16.41
CN1CCCN(C(=O)[C@@H]2CSCC(=O)N2)S1(=O)=O	REAL250004851132	0	33	0.0	-13.82	273.43	-0.01	-13.83
CN1CCCN(C(=O)CC(C)(C)C(F)F)S1(=O)=O	REAL250004851133	0	36	0.0	-9.92	283.06	2.92	-7.00
CN1C(=O)CC[C@@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851134	0	35	0.0	-13.97	278.39	1.18	-12.79
CN1CCCN(C(=O)C2=CC=C(F)O2)S1(=O)=O	REAL250004851135	0	28	0.0	-14.16	244.89	2.17	-11.99
CN1CCCN(C(=O)C2CCCCC2F)S1(=O)=O	REAL250004851136	0	37	0.0	-23.65	286.91	4.08	-19.57
CC1=CN=C(C(=O)N2CCCN(C)S2(=O)=O)C(C)=C1	REAL250004851137	0	36	0.0	-16.18	294.83	2.34	-13.84
CN1CCCN(C(=O)C2=C3C=COC3=CC=N2)S1(=O)=O	REAL250004851138	0	33	0.0	-20.39	276.86	3.04	-17.35
CC1=CN=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1C	REAL250004851139	0	36	0.0	-17.76	290.81	3.95	-13.81
CN1CCCN(C(=O)C2=CN3CCCCC3=N2)S1(=O)=O	REAL250004851140	0	38	0.0	-18.96	301.16	4.70	-14.26
CN1N=C(C2CC2)C=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851141	0	38	0.0	-12.45	302.46	2.84	-9.61
CN1CCCN(C(=O)CC2CCCOCC2)S1(=O)=O	REAL250004851142	0	41	0.0	-10.11	304.63	2.35	-7.76
C=CCN1C=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004851143	0	35	0.0	-18.85	293.42	2.82	-16.03
CN1C=C(CC(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004851144	0	33	0.0	-19.69	275.10	0.44	-19.25
CC1=NOC(CCC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851145	0	36	0.0	-12.57	298.22	2.82	-9.75
CN1CCCN(C(=O)CC2C(C)(C)C2(C)C)S1(=O)=O	REAL250004851146	0	43	0.0	-9.47	322.90	4.49	-4.98
CC(C)CC(C(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004851147	0	45	0.0	-9.31	325.00	4.42	-4.89
C[C@@H](C(=O)N1CCCN(C)S1(=O)=O)N1C=NN=N1	REAL250004851148	0	32	0.0	-15.86	261.05	0.60	-15.26
CNC(=O)CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851149	0	34	0.0	-15.27	279.50	-0.82	-16.09
C=C(F)C1(CC(=O)N2CCCN(C)S2(=O)=O)CCC1	REAL250004851150	0	38	0.0	-9.93	295.80	3.70	-6.23
CN1CCCN(C(=O)C2=CC=C(C#N)C=C2F)S1(=O)=O	REAL250004851151	0	32	0.0	-23.10	283.40	4.09	-19.01
CN1CCCN(C(=O)C2=CC=NC(C(N)=O)=C2)S1(=O)=O	REAL250004851152	0	34	0.0	-25.39	288.68	-1.27	-26.66
CN1CCCN(C(=O)C2=CC(C(N)=O)=CC=N2)S1(=O)=O	REAL250004851153	0	34	0.0	-28.30	286.31	-0.49	-28.79
CN1CCCN(C(=O)COC2(C)CCCC2)S1(=O)=O	REAL250004851154	0	41	0.0	-11.46	312.66	3.71	-7.75
CN1CCCN(C(=O)CCC2CC(F)(F)C2)S1(=O)=O	REAL250004851155	0	37	0.0	-10.74	302.82	3.88	-6.86
CC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)N=C1F	REAL250004851156	0	33	0.0	-15.90	278.15	3.31	-12.59
CN1CCCN(C(=O)[C@@H]2[C@H]3CCCO[C@H]32)S1(=O)=O	REAL250004851157	0	36	0.0	-11.06	282.43	1.64	-9.42
CN1CCCN(C(=O)CCC2CC2(C)C)S1(=O)=O	REAL250004851158	0	40	0.0	-9.23	313.01	4.34	-4.89
CN1CCCN(C(=O)C2CCOC(C)(C)C2)S1(=O)=O	REAL250004851159	0	41	0.0	-10.05	300.60	1.97	-8.08
CN1CCCN(C(=O)[C@H]2C[C@@H](OC(F)F)C2)S1(=O)=O	REAL250004851160	0	35	0.0	-11.42	290.74	1.43	-9.99
COC1CCCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851161	0	38	0.0	-11.06	291.38	1.90	-9.16
CN1CCCN(C(=O)C2CC3CCCC32)S1(=O)=O	REAL250004851162	0	38	0.0	-9.61	286.33	3.82	-5.79
COC(=O)[C@H]1C[C@@H](C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004851163	0	37	0.0	-13.65	298.61	2.80	-10.85
CCC1=NC(C(=O)N2CCCN(C)S2(=O)=O)=CS1	REAL250004851164	0	33	0.0	-17.19	284.91	2.97	-14.22
CN1CCCN(C(=O)C2CCC3CC3CC2)S1(=O)=O	REAL250004851165	0	41	0.0	-8.90	293.27	4.29	-4.61
CN1CCCN(C(=O)CC2CCC=CCC2)S1(=O)=O	REAL250004851166	0	41	0.0	-8.95	305.86	4.54	-4.41
CN1CCCN(C(=O)C2=CCCOCC2)S1(=O)=O	REAL250004851167	0	36	0.0	-10.96	281.87	1.49	-9.47
CN1CCCN(C(=O)C2=CCCC(C)(C)C2)S1(=O)=O	REAL250004851168	0	41	0.0	-10.29	310.40	4.16	-6.13
CN1CCCN(C(=O)C=CC2=CC=CN=C2)S1(=O)=O	REAL250004851169	0	34	0.0	-13.25	283.92	2.60	-10.65
CN1CCCN(C(=O)C2=CC=C(C3CC3)O2)S1(=O)=O	REAL250004851170	0	35	0.0	-16.49	291.86	4.47	-12.02
CN1CCCN(C(=O)CCC2(C)CC2)S1(=O)=O	REAL250004851171	0	37	0.0	-9.12	289.38	3.56	-5.56
CN1CCCN(C(=O)C2CCC2F)S1(=O)=O	REAL250004851172	0	31	0.0	-12.07	247.28	2.28	-9.79
CN1CCCN(C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)S1(=O)=O	REAL250004851173	0	39	0.0	-10.12	295.39	4.39	-5.73
CC1CC2CC2CC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851174	0	41	0.0	-9.13	298.90	4.50	-4.63
CN1C=CC(=O)C(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851175	0	34	0.0	-30.04	282.91	3.01	-27.03
CN1CCCN(C(=O)CC2=NOC(C3CC3)=C2)S1(=O)=O	REAL250004851176	0	37	0.0	-14.80	306.87	3.67	-11.13
CN1CCCN(C(=O)C=CC2=CC=CC=C2)S1(=O)=O	REAL250004851177	0	35	0.0	-11.35	288.53	4.32	-7.03
CN1CCCN(C(=O)C=CC2=CC=CC(F)=C2)S1(=O)=O	REAL250004851178	0	35	0.0	-10.87	295.45	4.43	-6.44
CN1CCCN(C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)S1(=O)=O	REAL250004851179	0	41	0.0	-9.11	302.31	4.23	-4.88
CC1=NOC=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851180	0	33	0.0	-13.29	275.20	1.85	-11.44
CN1CCCN(C(=O)C2=CN3CCOCC3=C2)S1(=O)=O	REAL250004851181	0	37	0.0	-21.06	297.39	2.60	-18.46
COC1(CC(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004851182	0	35	0.0	-11.63	280.92	2.57	-9.06
CN1CCCN(C(=O)CC2CCC3CC3C2)S1(=O)=O	REAL250004851183	0	41	0.0	-8.92	307.43	4.74	-4.18
CC1=NSC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851184	0	30	0.0	-16.78	260.80	1.87	-14.91
CN1CCCN(C(=O)C2=C3C=CC=CN3C=N2)S1(=O)=O	REAL250004851185	0	34	0.0	-23.92	282.15	5.80	-18.12
CCOCCOCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851186	0	41	0.0	-12.15	330.07	1.17	-10.98
CN1CCCN(C(=O)[C@@H]2C[C@H]2CF)S1(=O)=O	REAL250004851187	0	31	0.0	-12.00	258.63	2.38	-9.62
CN1CCCN(C(=O)[C@@H]2C[C@H]2C2CCCO2)S1(=O)=O	REAL250004851188	0	39	0.0	-11.73	308.88	2.52	-9.21
CC1=CSC(CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851189	0	34	0.0	-10.76	290.93	3.67	-7.09
CN1CCCN(C(=O)C2CC=CCO2)S1(=O)=O	REAL250004851190	0	33	0.0	-12.10	259.82	2.07	-10.03
CN1CCCN(C(=O)CC2CC(F)C2)S1(=O)=O	REAL250004851191	0	34	0.0	-11.23	273.48	3.04	-8.19
CN1CCCN(C(=O)C2CC3(CC3(F)F)C2)S1(=O)=O	REAL250004851192	0	35	0.0	-9.93	289.13	3.75	-6.18
CN1CCCN(C(=O)C=CC2=NC=CS2)S1(=O)=O	REAL250004851193	0	31	0.0	-13.35	276.67	1.71	-11.64
COC1=CC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1C	REAL250004851194	0	38	0.0	-18.78	306.55	3.72	-15.06
COC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CS1	REAL250004851195	0	32	0.0	-14.24	279.79	1.39	-12.85
CN1CCCN(C(=O)C2C(F)(F)C23CCC3)S1(=O)=O	REAL250004851196	0	35	0.0	-11.53	289.75	3.64	-7.89
C=C(C)CCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851197	0	37	0.0	-9.53	297.04	3.63	-5.90
CN(C)C(=O)CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851198	0	37	0.0	-15.41	297.68	1.12	-14.29
CN1CCCN(C(=O)CCC[N+](=O)[O-])S1(=O)=O	REAL250004851199	0	32	0.0	-13.35	270.48	2.04	-11.31
CN1CCCN(C(=O)COCC(F)(F)F)S1(=O)=O	REAL250004851200	0	31	0.0	-13.14	273.21	1.71	-11.43
CCC(C(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004851201	0	39	0.0	-8.71	281.76	3.25	-5.46
CN1CCCN(C(=O)C2=COC3=C2COC3)S1(=O)=O	REAL250004851202	0	33	0.0	-13.07	275.10	0.54	-12.53
CN1CCCN(C(=O)CN2C=C(C#N)C=N2)S1(=O)=O	REAL250004851203	0	32	0.0	-15.96	280.62	1.69	-14.27
CC(=CC(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004851204	0	37	0.0	-9.76	286.42	3.36	-6.40
CN1CCCN(C(=O)CCC2=CON=C2)S1(=O)=O	REAL250004851205	0	33	0.0	-12.75	276.28	2.05	-10.70
CN1CCCN(C(=O)C2C3CCOCC32)S1(=O)=O	REAL250004851206	0	36	0.0	-11.13	271.41	3.00	-8.13
CN1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=NC=C2)S1(=O)=O	REAL250004851207	0	37	0.0	-11.78	303.04	3.37	-8.41
CCC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=C(C)O1	REAL250004851208	0	37	0.0	-18.01	302.58	4.12	-13.89
CCC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=C(C)O1	REAL250004851209	0	37	0.0	-12.72	301.66	3.44	-9.28
CC1OCCC1(F)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851210	0	35	0.0	-11.41	264.43	1.44	-9.97
CN1C=CC([C@@H]2C[C@H]2C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851211	0	38	0.0	-16.01	312.84	2.88	-13.13
CCC(C)(C)CCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851212	0	45	0.0	-9.03	332.33	4.60	-4.43
CCC1=C(C(=O)N2CCCN(C)S2(=O)=O)OC=N1	REAL250004851213	0	33	0.0	-18.17	272.53	-0.04	-18.21
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)N=CS1	REAL250004851214	0	30	0.0	-17.99	258.21	2.14	-15.85
CSC(C(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004851215	0	37	0.0	-15.63	296.28	3.71	-11.92
CN1CCCN(C(=O)C2=CN=C(C(N)=O)C=N2)S1(=O)=O	REAL250004851216	0	33	0.0	-16.07	282.31	-2.26	-18.33
CN1CCCN(C(=O)C2CC(F)C2)S1(=O)=O	REAL250004851217	0	31	0.0	-10.21	248.86	2.33	-7.88
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC(C)=N1	REAL250004851218	0	36	0.0	-12.58	295.14	2.41	-10.17
CN1CCCN(C(=O)C2CCCC3=NC=NN32)S1(=O)=O	REAL250004851219	0	37	0.0	-15.39	284.21	4.35	-11.04
CCC1=CNC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851220	0	35	0.0	-13.58	285.27	2.26	-11.32
CN1CCCN(C(=O)C=CC2=CC=C(F)N=C2)S1(=O)=O	REAL250004851221	0	34	0.0	-13.58	290.34	2.54	-11.04
CN1CCCN(C(=O)C2=CC3=NC=NN3C=C2)S1(=O)=O	REAL250004851222	0	33	0.0	-16.90	281.45	3.37	-13.53
CN1CCCN(C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)S1(=O)=O	REAL250004851223	0	39	0.0	-21.70	289.05	2.45	-19.25
CCC(CCOC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851224	0	40	0.0	-11.12	304.68	1.85	-9.27
CN1N=CC=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851225	0	34	0.0	-13.68	279.34	1.40	-12.28
CN1CCCN(C(=O)C2=CC=NN2CCF)S1(=O)=O	REAL250004851226	0	34	0.0	-11.01	279.02	1.73	-9.28
CCC1=C(C(=O)N2CCCN(C)S2(=O)=O)N=CS1	REAL250004851227	0	33	0.0	-17.45	279.88	2.98	-14.47
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)CCO1	REAL250004851228	0	33	0.0	-19.31	259.31	1.91	-17.40
CCCN1C=CC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851229	0	37	0.0	-19.41	302.38	3.66	-15.75
C[C@H](CC(F)(F)F)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851230	0	33	0.0	-9.34	267.43	2.31	-7.03
CCN1C=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851231	0	35	0.0	-13.61	276.53	3.21	-10.40
CN1CCCN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)S1(=O)=O	REAL250004851232	0	35	0.0	-19.81	285.51	4.27	-15.54
CN1CCCN(C(=O)C2=CC3=C(CCCC3)O2)S1(=O)=O	REAL250004851233	0	38	0.0	-16.97	301.99	4.73	-12.24
CN1CCCN(C(=O)CN2CCNC(=O)C2)S1(=O)=O	REAL250004851234	0	37	0.0	-13.90	287.09	-3.20	-17.10
CC1CC(=O)NC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851235	0	35	0.0	-13.58	269.67	-0.78	-14.36
CN1CCCN(C(=O)C2CC3(C2)CCOC3)S1(=O)=O	REAL250004851236	0	39	0.0	-10.47	300.42	1.90	-8.57
CN1CCCN(C(=O)C2=CC=C3CCCC3=N2)S1(=O)=O	REAL250004851237	0	37	0.0	-17.35	296.89	4.57	-12.78
CN1CCCN(C(=O)C2=COC3=C2CCCC3)S1(=O)=O	REAL250004851238	0	38	0.0	-13.14	302.56	3.78	-9.36
CCC1(CC)CC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004851239	0	43	0.0	-9.03	317.04	4.53	-4.50
CN1CCCN(C(=O)CN2N=CN=N2)S1(=O)=O	REAL250004851240	0	29	0.0	-14.35	249.38	-0.01	-14.36
CN1CCCN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(C)C)S1(=O)=O	REAL250004851241	0	41	0.0	-20.73	308.62	5.10	-15.63
CN1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=N2)S1(=O)=O	REAL250004851242	0	37	0.0	-13.95	303.34	3.29	-10.66
CC(C)=CCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851243	0	37	0.0	-9.47	293.59	3.64	-5.83
COC1=CC=NC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851244	0	34	0.0	-21.14	282.16	1.25	-19.89
CC(=O)OCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851245	0	36	0.0	-13.50	298.41	2.61	-10.89
CN1CCCN(C(=O)C2=NN(CCF)C=C2)S1(=O)=O	REAL250004851246	0	34	0.0	-19.98	287.47	3.04	-16.94
CC1=NC=C(CC(=O)N2CCCN(C)S2(=O)=O)S1	REAL250004851247	0	33	0.0	-12.15	285.77	1.87	-10.28
CCCC(CC)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851248	0	42	0.0	-8.90	311.93	4.16	-4.74
CN1CCCN(C(=O)C2C(F)(F)C23CC3)S1(=O)=O	REAL250004851249	0	32	0.0	-11.60	276.08	3.17	-8.43
C=CCOC(=O)NCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851250	0	36	0.0	-12.31	303.32	-0.57	-12.88
COCC1=C(C(=O)N2CCCN(C)S2(=O)=O)OC=C1	REAL250004851251	0	35	0.0	-17.76	289.89	1.83	-15.93
CN1CCCN(C(=O)C2CC3C=CCC(C3)C2)S1(=O)=O	REAL250004851252	0	42	0.0	-17.69	310.29	5.38	-12.31
COC1=CN=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851253	0	34	0.0	-13.19	281.44	0.44	-12.75
CN1CCCN(C(=O)C[C@H]2COC(=O)N2)S1(=O)=O	REAL250004851254	0	33	0.0	-16.20	270.73	-1.76	-17.96
CC1=CNC(CCC(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851255	0	37	0.0	-14.58	302.61	1.93	-12.65
CN1CCCN(C(=O)COC2CCCOC2)S1(=O)=O	REAL250004851256	0	39	0.0	-11.82	306.60	1.54	-10.28
CN1N=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1F	REAL250004851257	0	31	0.0	-17.26	266.04	2.00	-15.26
CN1CCCN(C(=O)C2C(C)(C)C2(F)F)S1(=O)=O	REAL250004851258	0	34	0.0	-10.63	276.85	2.83	-7.80
CN1CCCN(C(=O)C(F)CC2CC2)S1(=O)=O	REAL250004851259	0	34	0.0	-17.34	280.17	3.99	-13.35
CN1CCCN(C(=O)C2=NC=C(Cl)C=N2)S1(=O)=O	REAL250004851260	0	29	0.0	-18.26	264.41	2.15	-16.11
CN1CCCN(C(=O)C2COC(=O)N2)S1(=O)=O	REAL250004851261	0	30	0.0	-14.91	248.44	-2.48	-17.39
CN1CCCN(C(=O)[C@H]2COC(=O)N2)S1(=O)=O	REAL250004851262	0	30	0.0	-14.51	248.18	-2.50	-17.01
CCC(CC(=O)N1CCCN(C)S1(=O)=O)C1CC1	REAL250004851263	0	40	0.0	-8.74	305.58	4.26	-4.48
CC(=CC1CC1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851264	0	35	0.0	-10.35	281.65	3.54	-6.81
CN1CCCN(C(=O)C2CC3(CC(=O)N3)C2)S1(=O)=O	REAL250004851265	0	36	0.0	-14.39	288.36	-0.85	-15.24
CN1CCCN(C(=O)CCOC2CC2)S1(=O)=O	REAL250004851266	0	35	0.0	-10.31	284.95	1.72	-8.59
COCN1N=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851267	0	35	0.0	-13.63	284.48	-0.67	-14.30
CN1CCCN(C(=O)C=CC2=CC=NC=N2)S1(=O)=O	REAL250004851268	0	33	0.0	-14.56	281.39	2.64	-11.92
CN1CCCN(C(=O)[C@H]2C[C@](O)(C#N)C2)S1(=O)=O	REAL250004851269	0	33	0.0	-12.09	275.15	-0.98	-13.07
CN1CCCN(C(=O)C(F)CC2CCCC2)S1(=O)=O	REAL250004851270	0	40	0.0	-9.89	310.69	4.32	-5.57
CN1CCCN(C(=O)C2CC3(C2)CCCO3)S1(=O)=O	REAL250004851271	0	39	0.0	-11.05	300.17	2.14	-8.91
CN1CCCN(C(=O)[C@H]2CCC3=CC=CC=C32)S1(=O)=O	REAL250004851272	0	38	0.0	-11.92	297.72	4.90	-7.02
COC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CC(C)=N1	REAL250004851273	0	37	0.0	-13.80	304.72	0.27	-13.53
COCCC(C)(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851274	0	43	0.0	-9.59	320.98	2.30	-7.29
CCSC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851275	0	34	0.0	-21.59	282.33	3.45	-18.14
CN1CCCN(C(=O)CC2COCCO2)S1(=O)=O	REAL250004851276	0	36	0.0	-12.17	284.55	0.77	-11.40
CN1CCCN(C(=O)CC(C)(C)C(C)(F)F)S1(=O)=O	REAL250004851277	0	39	0.0	-10.64	296.83	3.31	-7.33
CCC1(C)CC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004851278	0	40	0.0	-9.05	300.21	3.96	-5.09
CC(CC(=O)N1CCCN(C)S1(=O)=O)C(F)F	REAL250004851279	0	33	0.0	-10.27	269.06	2.45	-7.82
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=C(C)C=N1	REAL250004851280	0	36	0.0	-12.62	291.81	2.36	-10.26
CN1CCCN(C(=O)C2CCCC3=CC=NN32)S1(=O)=O	REAL250004851281	0	38	0.0	-20.86	301.10	3.21	-17.65
CN1CCCN(C(=O)C2=CN=C3CCCC3=C2)S1(=O)=O	REAL250004851282	0	37	0.0	-14.25	297.38	2.92	-11.33
CN1CCCN(C(=O)CC2OCCC2(C)C)S1(=O)=O	REAL250004851283	0	41	0.0	-11.50	309.84	2.74	-8.76
CCC1=NC=C(C(=O)N2CCCN(C)S2(=O)=O)C(C)=N1	REAL250004851284	0	38	0.0	-12.49	309.37	1.93	-10.56
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NC(C)=N1	REAL250004851285	0	35	0.0	-15.80	289.28	3.14	-12.66
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=NS1	REAL250004851286	0	30	0.0	-15.84	261.74	2.05	-13.79
CN1CCCN(C(=O)C=CC2=CN=CC=N2)S1(=O)=O	REAL250004851287	0	33	0.0	-14.54	281.26	0.99	-13.55
CN1CCCN(C(=O)C2=CN=C(F)C(F)=C2)S1(=O)=O	REAL250004851288	0	30	0.0	-10.55	264.62	1.16	-9.39
COC(=O)C(OC)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851289	0	34	0.0	-23.96	283.27	1.74	-22.22
COC(=O)[C@@H]1C[C@]1(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851290	0	37	0.0	-15.61	297.50	3.38	-12.23
CN1CCCN(C(=O)[C@@H]2CCC3=CC=CC=C32)S1(=O)=O	REAL250004851291	0	38	0.0	-11.82	296.70	4.93	-6.89
CN1CCCN(C(=O)C2=NN(CC#N)C=C2)S1(=O)=O	REAL250004851292	0	32	0.0	-27.03	280.30	2.63	-24.40
CN1CCCN(C(=O)C2=CC=C3CCOC3=C2)S1(=O)=O	REAL250004851293	0	36	0.0	-21.04	293.60	3.50	-17.54
CN1CCCN(C(=O)CC2C[C@@H]3COC[C@H]23)S1(=O)=O	REAL250004851294	0	39	0.0	-11.02	300.92	2.15	-8.87
CCN1C=NC(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851295	0	33	0.0	-24.03	275.75	3.83	-20.20
CN1CCCN(C(=O)C2=CC=NN2CC#N)S1(=O)=O	REAL250004851296	0	32	0.0	-14.08	271.79	1.34	-12.74
CC(C)CC(F)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851297	0	36	0.0	-18.23	285.33	3.70	-14.53
C=C(Cl)CCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851298	0	31	0.0	-9.71	271.22	2.72	-6.99
CC(CC1CCC1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851299	0	40	0.0	-19.06	305.17	4.76	-14.30
CN1CCCN(C(=O)CCCC2CCC2)S1(=O)=O	REAL250004851300	0	40	0.0	-9.20	311.11	4.50	-4.70
CN1CCCN(C(=O)C2CCC[N@H+](C)C2)S1(=O)=O	REAL250004851301	0	40	1.0	-34.42	287.88	3.21	-31.21
CN1CCCN(C(=O)C2CCC[N@@H+](C)C2)S1(=O)=O	REAL250004851301	1	40	1.0	-38.36	293.75	3.01	-35.35
CC(CN1C=CN=C1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851302	0	37	0.0	-13.02	291.63	3.78	-9.24
CN1CCCN(C(=O)C2=CN=C3OC=CC3=C2)S1(=O)=O	REAL250004851303	0	33	0.0	-19.63	279.84	0.88	-18.75
C=CCC(C)(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851304	0	40	0.0	-8.63	302.24	3.85	-4.78
CCC(CC(=O)N1CCCN(C)S1(=O)=O)OC	REAL250004851305	0	37	0.0	-10.86	288.04	2.39	-8.47
CCC(CC(=O)N1CCCN(C)S1(=O)=O)C1CCC1	REAL250004851306	0	43	0.0	-8.86	319.79	4.72	-4.14
CC1=NC=CC=C1C=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851307	0	37	0.0	-12.10	301.75	3.10	-9.00
CC1=CN=CC=C1C=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851308	0	37	0.0	-11.88	301.89	3.12	-8.76
CN1CCCN(C(=O)C2CC3CCC(C3)C2)S1(=O)=O	REAL250004851309	0	41	0.0	-8.49	284.52	3.54	-4.95
CN1CCCN(C(=O)C2CC(=O)C2(C)C)S1(=O)=O	REAL250004851310	0	36	0.0	-10.36	279.87	2.39	-7.97
CC(C)[C@@H]1C[C@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851311	0	37	0.0	-9.75	292.44	3.56	-6.19
CCCC1=C(C(=O)N2CCCN(C)S2(=O)=O)OC=N1	REAL250004851312	0	36	0.0	-18.17	294.03	0.73	-17.44
CC1=CC=C(C)C(C(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851313	0	36	0.0	-16.74	295.03	2.29	-14.45
CN1CCCN(C(=O)[C@H]2C[C@H](N3C=CN=N3)C2)S1(=O)=O	REAL250004851314	0	37	0.0	-15.95	295.70	1.58	-14.37
CN1CCCN(C(=O)C2=C3C=CNC3=CN=C2)S1(=O)=O	REAL250004851315	0	34	0.0	-18.38	283.87	1.06	-17.32
CN1CCCN(C(=O)CC2CCCC(C#N)C2)S1(=O)=O	REAL250004851316	0	41	0.0	-16.75	316.16	4.13	-12.62
CN1CCCN(C(=O)[C@@H]2CC=CCC2)S1(=O)=O	REAL250004851317	0	35	0.0	-18.23	274.42	3.95	-14.28
CN1CCCN(C(=O)CC2CC(=O)C2)S1(=O)=O	REAL250004851318	0	33	0.0	-12.68	270.52	2.01	-10.67
CN1CCCN(C(=O)C2=CC=CC3=CN=NN32)S1(=O)=O	REAL250004851319	0	33	0.0	-21.75	281.54	1.28	-20.47
CC1=CC=CN=C1C=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851320	0	37	0.0	-14.89	304.05	3.37	-11.52
CCC1=CSC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851321	0	34	0.0	-11.14	289.00	3.38	-7.76
CC(C)C1CC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004851322	0	40	0.0	-9.32	305.73	4.11	-5.21
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NNC1=O	REAL250004851323	0	33	0.0	-16.96	276.53	0.34	-16.62
CN1CCCN(C(=O)C2=C3C=CC=CN3N=N2)S1(=O)=O	REAL250004851324	0	33	0.0	-21.10	277.75	2.52	-18.58
CN1CCCN(C(=O)CC2=CN=CN=C2)S1(=O)=O	REAL250004851325	0	32	0.0	-12.47	268.71	1.90	-10.57
CN1CCCN(C(=O)C=CC2=CC=CC=C2)S1(=O)=O	REAL250004851326	0	35	0.0	-11.35	288.53	4.32	-7.03
CC1=NC(C#N)=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851327	0	34	0.0	-12.12	292.25	2.00	-10.12
CN1CCCN(C(=O)C2=CC3=CC=CC=C3C2)S1(=O)=O	REAL250004851328	0	36	0.0	-20.63	291.44	5.42	-15.21
CN1CCCN(C(=O)C2CC(C)(F)C2)S1(=O)=O	REAL250004851329	0	34	0.0	-9.97	269.02	2.89	-7.08
CCSCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851330	0	31	0.0	-10.86	263.59	2.27	-8.59
CN1C=NC=C(C(=O)N2CCCN(C)S2(=O)=O)C1=O	REAL250004851331	0	33	0.0	-21.88	278.95	1.43	-20.45
C=CCC(CC(C)C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851332	0	43	0.0	-8.61	316.32	4.31	-4.30
CC1CCC(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004851333	0	35	0.0	-11.60	271.52	2.27	-9.33
CN1CCCN(C(=O)C2=CN=C3N=CC=CN23)S1(=O)=O	REAL250004851334	0	33	0.0	-22.65	279.97	4.32	-18.33
C#CC1=CC=CC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851335	0	33	0.0	-12.98	284.28	4.11	-8.87
CN1CCCN(C(=O)C2CC3(CC3F)C2)S1(=O)=O	REAL250004851336	0	35	0.0	-10.00	282.55	3.64	-6.36
CC1=CC=CC([C@@H](C)C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851337	0	40	0.0	-10.82	310.96	4.89	-5.93
COC1=CC(C)=C(C(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004851338	0	37	0.0	-12.78	303.14	0.12	-12.66
CN1CCCN(C(=O)C[C@@H]2CC=CCC2)S1(=O)=O	REAL250004851339	0	38	0.0	-9.40	291.50	4.02	-5.38
COCCOCC=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851340	0	39	0.0	-13.33	320.99	0.66	-12.67
CC1=CCC(C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004851341	0	38	0.0	-18.01	295.29	4.61	-13.40
CC[C@H](CC(=O)N1CCCN(C)S1(=O)=O)C(C)C	REAL250004851342	0	42	0.0	-8.82	308.08	3.86	-4.96
CC1=C(CC(=O)N2CCCN(C)S2(=O)=O)SC=C1	REAL250004851343	0	34	0.0	-11.00	288.46	3.59	-7.41
CN1CCCN(C(=O)CC23CC(C2)C3)S1(=O)=O	REAL250004851344	0	35	0.0	-9.58	272.76	3.59	-5.99
CCC(C(=O)N1CCCN(C)S1(=O)=O)N1C=NC=N1	REAL250004851345	0	36	0.0	-12.61	290.59	4.00	-8.61
CN1CCCN(C(=O)C=CC2CCCO2)S1(=O)=O	REAL250004851346	0	36	0.0	-11.66	289.26	1.72	-9.94
CCC=CC=CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851347	0	35	0.0	-10.58	288.42	3.58	-7.00
CN1CCCN(C(=O)C2=CN3N=CC=C3C=C2)S1(=O)=O	REAL250004851348	0	34	0.0	-15.88	286.72	2.71	-13.17
CN1CCCN(C(=O)C2CCCC3=NN=CN32)S1(=O)=O	REAL250004851349	0	37	0.0	-16.53	291.37	3.80	-12.73
CCN1C(=O)CCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851350	0	38	0.0	-28.67	306.07	2.90	-25.77
CN1CCCN(C(=O)CC2CC=CC2)S1(=O)=O	REAL250004851351	0	35	0.0	-9.45	275.97	3.38	-6.07
CN1CCCN(C(=O)C2=CC=NC3=C2CCC3)S1(=O)=O	REAL250004851352	0	37	0.0	-18.72	295.29	3.71	-15.01
COC(C(=O)N1CCCN(C)S1(=O)=O)C1=CC=CN=C1	REAL250004851353	0	37	0.0	-13.15	300.36	1.93	-11.22
CN1CCCN(C(=O)CCC2=CC=CC(=O)N2)S1(=O)=O	REAL250004851354	0	37	0.0	-17.08	305.94	1.44	-15.64
CN1CCCN(C(=O)C2CCOC(=O)CC2)S1(=O)=O	REAL250004851355	0	37	0.0	-29.34	291.20	3.13	-26.21
CN1CCCN(C(=O)CCCCCF)S1(=O)=O	REAL250004851356	0	36	0.0	-10.68	290.97	3.33	-7.35
CCN1N=NC(C(=O)N2CCCN(C)S2(=O)=O)=C1C	REAL250004851357	0	36	0.0	-16.26	292.50	1.89	-14.37
CN1CCCN(C(=O)C2CC(=O)CO2)S1(=O)=O	REAL250004851358	0	31	0.0	-12.33	253.85	0.48	-11.85
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CN(C)C1=O	REAL250004851359	0	37	0.0	-16.05	304.52	2.41	-13.64
CC1=NN=NN1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851360	0	32	0.0	-17.69	269.96	0.22	-17.47
CN1CCCN(C(=O)CC2CC(C(F)F)C2)S1(=O)=O	REAL250004851361	0	37	0.0	-10.85	300.70	3.85	-7.00
CN1N=NC=C1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851362	0	33	0.0	-15.62	274.19	0.23	-15.39
CN1CCCN(C(=O)[C@]23C[C@H]2[C@H](F)C3)S1(=O)=O	REAL250004851363	0	32	0.0	-11.59	261.92	2.83	-8.76
CN1CCCN(C(=O)C2=NC=C(F)C=N2)S1(=O)=O	REAL250004851364	0	29	0.0	-18.73	254.04	1.74	-16.99
CN1CCCN(C(=O)C2=CC=NN2CC2CC2)S1(=O)=O	REAL250004851365	0	38	0.0	-11.55	301.29	3.07	-8.48
CN1CCCN(C(=O)C2CCOCC2(C)C)S1(=O)=O	REAL250004851366	0	41	0.0	-19.48	297.60	2.36	-17.12
CN1CCCN(C(=O)C2=CC=CC3=NN=CN32)S1(=O)=O	REAL250004851367	0	33	0.0	-17.88	281.04	3.86	-14.02
CN1CCCN(C(=O)C2CCC(F)(F)CO2)S1(=O)=O	REAL250004851368	0	35	0.0	-12.18	279.78	2.33	-9.85
CC1=NN(CC(=O)N2CCCN(C)S2(=O)=O)N=N1	REAL250004851369	0	32	0.0	-14.58	271.37	-0.14	-14.72
CN1CCCN(C(=O)C2=CC=C3C=COC3=C2)S1(=O)=O	REAL250004851370	0	34	0.0	-15.16	284.29	3.27	-11.89
CC1=C(C)NC(=O)C(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851371	0	37	0.0	-22.57	295.97	2.45	-20.12
CCN1N=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1C	REAL250004851372	0	37	0.0	-19.55	301.54	3.42	-16.13
CN1CCCN(C(=O)CC2CC3CC3C2)S1(=O)=O	REAL250004851373	0	38	0.0	-9.23	293.76	4.25	-4.98
CCCN1C=CC=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851374	0	38	0.0	-13.50	298.30	3.97	-9.53
CN1CCCN(C(=O)C2=CCCOC2)S1(=O)=O	REAL250004851375	0	33	0.0	-11.49	265.96	0.77	-10.72
CN1CCCN(C(=O)C2=CN3N=NC=C3C=C2)S1(=O)=O	REAL250004851376	0	33	0.0	-18.30	281.42	1.41	-16.89
CN1CCCN(C(=O)CCNC2=CN=CN=C2)S1(=O)=O	REAL250004851377	0	37	0.0	-12.47	304.81	0.84	-11.63
CN1CCCN(C(=O)CC2CC3(CCC3)C2)S1(=O)=O	REAL250004851378	0	41	0.0	-9.32	316.42	4.76	-4.56
CN1CCCN(C(=O)C2CCC3=CC=NN3C2)S1(=O)=O	REAL250004851379	0	38	0.0	-14.81	295.88	2.34	-12.47
CN1C=C(OCC(=O)N2CCCN(C)S2(=O)=O)C=N1	REAL250004851380	0	35	0.0	-14.91	292.78	1.59	-13.32
CN1CCCN(C(=O)C=CC2=CC=NC=C2)S1(=O)=O	REAL250004851381	0	34	0.0	-12.02	284.07	2.61	-9.41
CN1CCCN(C(=O)C2CC3=CC=CN=C3C2)S1(=O)=O	REAL250004851382	0	37	0.0	-14.26	290.77	3.09	-11.17
CN1CCCN(C(=O)C2COC(=O)O2)S1(=O)=O	REAL250004851383	0	29	0.0	-31.84	247.93	1.62	-30.22
CC(C(=O)N1CCCN(C)S1(=O)=O)C1CCOC1	REAL250004851384	0	38	0.0	-20.75	292.11	1.93	-18.82
CN1CCCN(C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)S1(=O)=O	REAL250004851385	0	35	0.0	-9.12	267.61	3.19	-5.93
CN1CCCN(C(=O)C2COC3COCC32)S1(=O)=O	REAL250004851386	0	37	0.0	-20.14	289.09	0.20	-19.94
CC1=CC=NC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851387	0	33	0.0	-18.14	272.87	3.41	-14.73
CC1CCOC1CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851388	0	38	0.0	-11.59	290.03	2.22	-9.37
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=NN1C	REAL250004851389	0	34	0.0	-20.22	278.90	2.53	-17.69
C=C1CC2(C1)CC(C(=O)N1CCCN(C)S1(=O)=O)C2	REAL250004851390	0	39	0.0	-9.39	306.17	4.52	-4.87
CN1CCCN(C(=O)C2CCC3C2C3(F)F)S1(=O)=O	REAL250004851391	0	35	0.0	-10.22	278.72	3.59	-6.63
CN1CCCN(C(=O)CC23CCC(CC2)C3)S1(=O)=O	REAL250004851392	0	41	0.0	-9.20	302.95	4.39	-4.81
CCCOCCCC(=O)N1CCCN(C)S1(=O)=O	REAL250004851393	0	40	0.0	-10.58	318.41	2.47	-8.11
CN1CCCN(C(=O)C2=CN3C=NN=C3C=N2)S1(=O)=O	REAL250004851394	0	32	0.0	-19.77	272.25	4.00	-15.77
CC(C)C(C)C(C)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851395	0	45	0.0	-8.79	325.52	4.38	-4.41
CO[C@@H]1C[C@@]2(C(=O)N3CCCN(C)S3(=O)=O)C[C@@H]12	REAL250004851396	0	36	0.0	-12.30	288.80	1.71	-10.59
CN1CCCN(C(=O)C2CCC(C)(C)OC2)S1(=O)=O	REAL250004851397	0	41	0.0	-10.93	300.52	2.00	-8.93
CN1CCCN(C(=O)CC2(C)CCCO2)S1(=O)=O	REAL250004851398	0	38	0.0	-10.58	287.25	2.55	-8.03
COC1=CC=CC(CC(=O)N2CCCN(C)S2(=O)=O)=N1	REAL250004851399	0	37	0.0	-14.61	304.72	0.86	-13.75
CN1CCCN(C(=O)C2C3C4CC2C(=O)C43)S1(=O)=O	REAL250004851400	0	35	0.0	-29.94	280.61	3.57	-26.37
CN1CCCN(C(=O)C2=CC=CN3N=NC=C23)S1(=O)=O	REAL250004851401	0	33	0.0	-17.50	281.91	1.44	-16.06
CN1CCCN(C(=O)CC2CC3(CC3)C2)S1(=O)=O	REAL250004851402	0	38	0.0	-9.40	300.15	4.32	-5.08
CC1=NN(C)C(CC(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851403	0	37	0.0	-14.27	301.26	1.98	-12.29
CCC(C)CC(C)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851404	0	42	0.0	-9.03	308.51	3.90	-5.13
CN1CCCN(C(=O)C2CC23CC(C)(C)C3)S1(=O)=O	REAL250004851405	0	41	0.0	-9.90	318.20	4.57	-5.33
CN1CCCN(C(=O)C2CCCC23CCC3)S1(=O)=O	REAL250004851406	0	41	0.0	-9.06	301.93	4.36	-4.70
CN1CCCN(C(=O)[C@@H]2CC2(F)F)S1(=O)=O	REAL250004851407	0	28	0.0	-11.37	243.30	1.68	-9.69
CC1=NN=C2CC(C(=O)N3CCCN(C)S3(=O)=O)CN12	REAL250004851408	0	37	0.0	-26.10	297.39	3.87	-22.23
CN1CCCN(C(=O)[C@H]2CC2(F)F)S1(=O)=O	REAL250004851409	0	28	0.0	-11.62	241.87	1.74	-9.88
CN1CCCN(C(=O)CC23CC(C)(C2)OC3)S1(=O)=O	REAL250004851410	0	39	0.0	-11.79	302.26	2.03	-9.76
CN1CCCN(C(=O)C2=CN=C3C=CC=CN23)S1(=O)=O	REAL250004851411	0	34	0.0	-18.77	283.88	3.72	-15.05
C[C@@H]1C[C@@]2(C(=O)N3CCCN(C)S3(=O)=O)C[C@@H]12	REAL250004851412	0	35	0.0	-10.31	276.42	3.37	-6.94
CC1=NC=C(C(=O)N2CCCN(C)S2(=O)=O)C=C1C#N	REAL250004851413	0	34	0.0	-11.72	292.12	2.04	-9.68
CN1CCCN(C(=O)[C@@H]2CCC(=O)O2)S1(=O)=O	REAL250004851414	0	31	0.0	-15.48	253.50	2.18	-13.30
CN1CCCN(C(=O)C(F)C2CCC2)S1(=O)=O	REAL250004851415	0	34	0.0	-18.22	272.68	3.68	-14.54
CN1CCCN(C(=O)C(F)C2CCOC2)S1(=O)=O	REAL250004851416	0	35	0.0	-22.47	278.23	1.48	-20.99
CCC1(C)CCC(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004851417	0	41	0.0	-11.77	309.31	3.53	-8.24
CN1CCCN(C(=O)C2CC3(CCC3)CO2)S1(=O)=O	REAL250004851418	0	39	0.0	-23.28	301.77	3.47	-19.81
CN1CCCN(C(=O)C2CC3(CC(F)C3)C2)S1(=O)=O	REAL250004851419	0	38	0.0	-10.34	299.29	4.09	-6.25
CN1CCCN(C(=O)C2=CC3=CN=NN3C=C2)S1(=O)=O	REAL250004851420	0	33	0.0	-16.41	280.84	1.54	-14.87
CN1CCCN(C(=O)C23CC(C2)OC3)S1(=O)=O	REAL250004851421	0	33	0.0	-11.31	253.97	0.80	-10.51
COC1=CN=NC(C(=O)N2CCCN(C)S2(=O)=O)=C1	REAL250004851422	0	33	0.0	-16.64	276.20	0.60	-16.04
CN1CCCN(C(=O)[C@@H]2C[C@H]2C(C)(F)F)S1(=O)=O	REAL250004851423	0	34	0.0	-11.41	285.01	3.06	-8.35
CC1CC(=O)NCC1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851424	0	38	0.0	-12.49	290.20	-0.10	-12.59
CN1CCCN(C(=O)C2(F)C(C)(C)C2(C)C)S1(=O)=O	REAL250004851425	0	40	0.0	-11.77	301.00	3.74	-8.03
C[C@@H]1OCC[C@@H]1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851426	0	35	0.0	-11.14	265.33	0.94	-10.20
CN1CCCN(C(=O)CC2COC(C)(C)C2)S1(=O)=O	REAL250004851427	0	41	0.0	-10.56	315.35	2.43	-8.13
CN1CCCN(C(=O)C2CCCCC(=O)C2)S1(=O)=O	REAL250004851428	0	39	0.0	-13.23	293.10	2.96	-10.27
COC1(C#N)CC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004851429	0	36	0.0	-11.25	293.68	1.32	-9.93
CN1CCCN(C(=O)C2CCC3(CCC3)O2)S1(=O)=O	REAL250004851430	0	39	0.0	-23.83	302.53	3.73	-20.10
CC1CCCC(C(=O)N2CCCN(C)S2(=O)=O)CC1	REAL250004851431	0	43	0.0	-18.04	314.76	5.07	-12.97
CN1CCCN(C(=O)C2=CC=C3CCC3=C2)S1(=O)=O	REAL250004851432	0	35	0.0	-18.98	284.60	5.04	-13.94
CN1CCCN(C(=O)[C@@H]2C[C@@H]2C(F)F)S1(=O)=O	REAL250004851433	0	31	0.0	-10.78	258.49	2.47	-8.31
CN1CCCN(C(=O)C2=NC3=NC=CN3C=C2)S1(=O)=O	REAL250004851434	0	33	0.0	-20.09	277.46	5.70	-14.39
CC1=NNC(C(=O)N2CCCN(C)S2(=O)=O)=C1Cl	REAL250004851435	0	31	0.0	-12.17	277.28	0.47	-11.70
CN1CCCN(C(=O)CCC(C)(C)C#N)S1(=O)=O	REAL250004851436	0	37	0.0	-12.69	295.90	2.95	-9.74
CN1CCCN(C(=O)CC2CCC(=O)C2)S1(=O)=O	REAL250004851437	0	36	0.0	-12.43	286.21	2.58	-9.85
CN1CCCN(C(=O)C2CC(C3CCC3)C2)S1(=O)=O	REAL250004851438	0	41	0.0	-9.39	312.72	4.88	-4.51
CN1CCCN(C(=O)C2=CC=CC3=C2COC3)S1(=O)=O	REAL250004851439	0	36	0.0	-19.90	291.78	2.97	-16.93
CC1CC(C(=O)N2CCCN(C)S2(=O)=O)CCS1	REAL250004851440	0	38	0.0	-8.78	287.79	3.40	-5.38
CN1CCCN(C(=O)CCC(C)(C)F)S1(=O)=O	REAL250004851441	0	36	0.0	-10.64	285.39	2.96	-7.68
COC1CC(CCC(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004851442	0	41	0.0	-10.76	323.12	2.66	-8.10
CCC1=C(C)C(C(=O)N2CCCN(C)S2(=O)=O)=NO1	REAL250004851443	0	36	0.0	-15.72	293.48	3.64	-12.08
CN1CCCN(C(=O)CN2C=NC=N2)S1(=O)=O	REAL250004851444	0	30	0.0	-16.06	254.12	2.68	-13.38
COCC(C)(O)CC(=O)N1CCCN(C)S1(=O)=O	REAL250004851445	0	38	0.0	-11.06	296.62	-0.31	-11.37
CCC1=C(C(=O)N2CCCN(C)S2(=O)=O)C=CS1	REAL250004851446	0	34	0.0	-11.24	287.95	3.33	-7.91
CN1CCCN(C(=O)[C@H]2C[C@H]([NH+](C)C)C2)S1(=O)=O	REAL250004851447	0	40	1.0	-37.52	302.62	3.26	-34.26
CC1=C(C2CC2)ON=C1C(=O)N1CCCN(C)S1(=O)=O	REAL250004851448	0	37	0.0	-15.20	303.99	4.50	-10.70
CN1CCCN(C(=O)C(F)C2CCOCC2)S1(=O)=O	REAL250004851449	0	38	0.0	-11.72	294.10	1.74	-9.98
CN1CCCN(C(=O)C2CC(=O)NC2(C)C)S1(=O)=O	REAL250004851450	0	38	0.0	-23.71	290.65	0.11	-23.60
CN1CCCN(C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)S1(=O)=O	REAL250004851451	0	36	0.0	-13.06	279.64	-0.14	-13.20
CC1CC(CC(=O)N2CCCN(C)S2(=O)=O)C(C)O1	REAL250004851452	0	41	0.0	-9.76	310.77	2.27	-7.49
CN1CCCN(C(=O)C2=COC(Cl)=C2)S1(=O)=O	REAL250004851453	0	28	0.0	-19.42	255.54	2.40	-17.02
CC1=C(C(=O)N2CCCN(C)S2(=O)=O)SC(F)=C1	REAL250004851454	0	31	0.0	-15.27	272.16	3.47	-11.80
CN1CCCN(C(=O)[C@@H]2[C@H](C(F)F)C2(C)C)S1(=O)=O	REAL250004851455	0	37	0.0	-10.72	288.69	3.40	-7.32
CN1CCCN(C(=O)C2=CC(C3CC3)=CC=N2)S1(=O)=O	REAL250004851456	0	37	0.0	-17.83	300.84	4.84	-12.99
CC(CC1=CC=NC=C1)C(=O)N1CCCN(C)S1(=O)=O	REAL250004851457	0	39	0.0	-19.43	312.63	3.97	-15.46
CN1CCCN(C(=O)C2C3C4CC2CC43)S1(=O)=O	REAL250004851458	0	36	0.0	-20.45	276.39	4.41	-16.04
CN1CCCN(C(=O)C2CC(N3C=CN=C3)C2)S1(=O)=O	REAL250004851459	0	38	0.0	-12.79	301.58	4.18	-8.61
CN1CCCN(C(=O)C2CCCN3C=NN=C23)S1(=O)=O	REAL250004851460	0	37	0.0	-21.30	283.93	4.44	-16.86
CN1CCCN(C(=O)C=CC2CCC2)S1(=O)=O	REAL250004851461	0	35	0.0	-10.10	281.09	3.56	-6.54
CC1=CC(C(=O)N2CCCN(C)S2(=O)=O)=CN1C	REAL250004851462	0	35	0.0	-19.99	282.06	3.81	-16.18
CN1CCCN(C(=O)CSCC[NH+](C)C)S1(=O)=O	REAL250004851463	0	40	1.0	-41.84	321.54	3.61	-38.23
CC[N@@H+]1CCCC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004851464	0	43	1.0	-36.60	311.67	3.69	-32.91
CC[N@H+]1CCCC(C(=O)N2CCCN(C)S2(=O)=O)C1	REAL250004851464	1	43	1.0	-52.06	318.60	4.46	-47.60
CN1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004851465	0	38	0.0	-10.60	308.30	5.12	-5.48
CC1=NC=C(C(=O)N2CCCN(C)S2(=O)=O)O1	REAL250004851466	0	30	0.0	-17.78	254.94	-0.56	-18.34
CN1CCCN(C(=O)[C@H]2C[C@H](N3C=NN=C3)C2)S1(=O)=O	REAL250004851467	0	37	0.0	-17.12	292.67	4.80	-12.32
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1=CC=CO1	REAL250004851468	0	21	-1.0	-51.06	248.63	-1.47	-52.53
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1CC1	REAL250004851469	0	21	-1.0	-47.88	239.35	-0.98	-48.86
CC(C)CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851470	0	26	-1.0	-47.72	267.04	-0.40	-48.12
CCCCCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851471	0	29	-1.0	-47.64	293.31	0.55	-47.09
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1=COC=C1	REAL250004851472	0	21	-1.0	-52.42	249.19	-1.48	-53.90
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1CCC1	REAL250004851473	0	24	-1.0	-48.10	255.28	-0.47	-48.57
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1CCCC1	REAL250004851474	0	27	-1.0	-48.06	272.93	0.13	-47.93
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851475	0	29	-1.0	-46.78	282.01	0.12	-46.66
CCOCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851476	0	24	-1.0	-50.28	263.39	-1.43	-51.71
CC(C)=CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851477	0	24	-1.0	-49.55	258.31	-0.45	-50.00
CC(C)CCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851478	0	29	-1.0	-47.81	289.38	0.29	-47.52
COCCCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851479	0	27	-1.0	-49.51	283.99	-1.94	-51.45
CCOC(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851480	0	27	-1.0	-51.14	283.62	-0.72	-51.86
CC1CC1C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851481	0	24	-1.0	-47.89	255.00	-0.27	-48.16
CCC(CC)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851482	0	29	-1.0	-48.47	283.62	0.76	-47.71
CSCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851483	0	21	-1.0	-48.79	251.88	-1.34	-50.13
CCC(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851484	0	26	-1.0	-48.71	267.49	-0.46	-49.17
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851485	0	26	-1.0	-49.13	269.25	-0.57	-49.70
CC(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851486	0	23	-1.0	-48.14	249.36	-1.10	-49.24
CCCCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851487	0	26	-1.0	-47.75	271.81	-0.23	-47.98
CCCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851488	0	23	-1.0	-47.55	250.32	-1.01	-48.56
O=C(CC1CC1)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851489	0	24	-1.0	-47.08	259.51	-0.22	-47.30
COC(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851490	0	24	-1.0	-50.74	261.76	-1.68	-52.42
COC(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851491	0	24	-1.0	-50.74	261.76	-1.68	-52.42
CC(C)OCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851492	0	27	-1.0	-50.59	283.66	-0.69	-51.28
CCCOCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851493	0	27	-1.0	-50.11	284.89	-0.63	-50.74
CCC(OC)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851494	0	27	-1.0	-51.04	278.43	-1.00	-52.04
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851495	0	29	-1.0	-49.90	283.47	-0.08	-49.98
COC(C)CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851496	0	27	-1.0	-50.15	281.63	-1.15	-51.30
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851497	0	27	-1.0	-50.78	279.83	0.42	-50.36
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1=COC=N1	REAL250004851498	0	20	-1.0	-52.38	243.46	-4.96	-57.34
COCC(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851499	0	27	-1.0	-46.07	282.20	-2.00	-48.07
C=CCOCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851500	0	25	-1.0	-50.40	276.30	-0.85	-51.25
C=CCCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851501	0	24	-1.0	-47.27	263.13	-0.45	-47.72
O=C(CCC1CC1)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851502	0	27	-1.0	-46.70	281.68	0.57	-46.13
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851503	0	29	-1.0	-48.26	283.39	0.10	-48.16
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851504	0	27	-1.0	-52.35	275.27	-1.23	-53.58
CCCC(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851505	0	29	-1.0	-48.58	288.99	0.29	-48.29
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1CC=CC1	REAL250004851506	0	25	-1.0	-47.39	264.06	0.03	-47.36
O=C(CC1CCC1)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851507	0	27	-1.0	-47.61	276.47	0.31	-47.30
CCC=CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851508	0	24	-1.0	-49.55	263.49	-0.40	-49.95
CCC1(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)CC1	REAL250004851509	0	27	-1.0	-49.46	281.61	0.21	-49.25
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1=COCC1	REAL250004851510	0	23	-1.0	-49.16	256.32	-1.89	-51.05
CC(C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1)C1CC1	REAL250004851511	0	27	-1.0	-48.07	278.42	0.34	-47.73
CCOCCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851512	0	27	-1.0	-45.59	284.35	-1.73	-47.32
CC1(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)CCC1	REAL250004851513	0	27	-1.0	-48.62	274.20	0.04	-48.58
C=CCCCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851514	0	27	-1.0	-47.60	284.63	0.34	-47.26
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1=CCCC1	REAL250004851515	0	25	-1.0	-50.80	266.62	0.12	-50.68
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851516	0	25	-1.0	-50.59	267.75	0.24	-50.35
CC=C(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851517	0	24	-1.0	-50.88	259.25	-0.40	-51.28
CC1CC(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)C1	REAL250004851518	0	27	-1.0	-47.73	275.30	0.11	-47.62
CC1(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)CC1	REAL250004851519	0	24	-1.0	-48.33	259.05	-0.30	-48.63
CSC=CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851520	0	22	-1.0	-48.56	264.47	-0.85	-49.41
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851521	0	27	-1.0	-48.10	275.95	0.23	-47.87
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851522	0	27	-1.0	-48.42	275.69	0.24	-48.18
CC1(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)COC1	REAL250004851523	0	25	-1.0	-44.04	266.01	-2.64	-46.68
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851524	0	24	-1.0	-45.56	267.50	-4.09	-49.65
C#CCCCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851525	0	25	-1.0	-49.39	277.60	0.29	-49.10
CC1(CC(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)CC1	REAL250004851526	0	27	-1.0	-47.24	279.50	0.28	-46.96
CCC(C)CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851527	0	29	-1.0	-47.61	285.27	0.26	-47.35
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851528	0	24	-1.0	-48.32	260.73	-0.31	-48.63
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851529	0	24	-1.0	-49.55	260.72	-0.32	-49.87
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1(F)CCC1	REAL250004851530	0	24	-1.0	-46.92	262.02	-0.45	-47.37
CCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851531	0	20	-1.0	-47.57	228.82	-1.77	-49.34
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851532	0	27	-1.0	-49.52	278.86	0.45	-49.07
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851533	0	27	-1.0	-48.75	281.86	0.46	-48.29
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851534	0	27	-1.0	-49.45	279.83	0.31	-49.14
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851535	0	27	-1.0	-48.78	278.01	-0.17	-48.95
CCC1CC1C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851536	0	27	-1.0	-48.52	276.39	0.47	-48.05
N#CCCCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851537	0	24	-1.0	-52.61	271.17	-0.49	-53.10
CC1CC1CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851538	0	27	-1.0	-47.25	280.88	0.46	-46.79
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1CC12CC2	REAL250004851539	0	25	-1.0	-49.09	271.80	0.48	-48.61
CC1(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)CC1F	REAL250004851540	0	24	-1.0	-44.31	264.99	-0.23	-44.54
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1(F)CC1	REAL250004851541	0	21	-1.0	-46.99	246.01	-0.94	-47.93
COC1(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)CC1	REAL250004851542	0	25	-1.0	-47.17	269.68	-1.80	-48.97
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1(CF)CC1	REAL250004851543	0	24	-1.0	-44.27	263.77	-0.22	-44.49
CCCC=CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851544	0	27	-1.0	-49.29	284.99	0.38	-48.91
CC(CF)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851545	0	23	-1.0	-43.60	255.16	-0.99	-44.59
COCC=CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851546	0	25	-1.0	-50.57	275.76	-2.12	-52.69
O=C(COC1CC1)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851547	0	25	-1.0	-49.97	273.51	-0.63	-50.60
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1CCC1F	REAL250004851548	0	24	-1.0	-46.91	262.19	-0.40	-47.31
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)[C@@H]1C[C@H]1CF	REAL250004851549	0	24	-1.0	-50.45	267.37	-0.18	-50.63
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851550	0	22	-1.0	-43.01	260.35	-0.56	-43.57
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851551	0	22	-1.0	-58.05	256.31	-0.69	-58.74
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851552	0	27	-1.0	-47.33	284.74	0.22	-47.11
CC(C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1)=C1CC1	REAL250004851553	0	25	-1.0	-50.71	273.46	0.56	-50.15
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1CC(F)C1	REAL250004851554	0	24	-1.0	-47.56	262.20	-0.38	-47.94
CCC(F)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851555	0	23	-1.0	-46.34	256.79	-0.96	-47.30
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851556	0	24	-1.0	-48.20	266.50	-4.94	-53.14
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1CC1F	REAL250004851557	0	21	-1.0	-44.12	245.89	-0.88	-45.00
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851558	0	25	-1.0	-49.04	274.13	0.42	-48.62
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851559	0	24	-1.0	-48.32	260.73	-0.31	-48.63
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851560	0	24	-1.0	-49.40	261.51	-1.66	-51.06
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)[C@H]1C	REAL250004851561	0	27	-1.0	-48.00	271.81	0.16	-47.84
C#CCOCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851562	0	23	-1.0	-52.56	269.18	-0.89	-53.45
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004851563	0	23	-1.0	-49.69	262.21	0.18	-49.51
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)[C@H]1CC(=O)N1	REAL250004851564	0	22	-1.0	-46.55	253.03	-5.40	-51.95
CC(=O)[N-]S(=O)(=O)C1=CC=C2ON=C(Cl)C2=C1	REAL250004851565	0	23	-1.0	-41.16	244.35	-0.07	-41.23
CCC(=O)[N-]S(=O)(=O)C1=CC=C2ON=C(Cl)C2=C1	REAL250004851566	0	26	-1.0	-41.41	264.66	0.75	-40.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C(F)=C1F	REAL250004851567	0	28	-1.0	-53.09	267.50	2.41	-50.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C(F)=C1F	REAL250004851568	0	33	-1.0	-50.99	295.21	3.00	-47.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C(F)=C1F	REAL250004851569	0	31	-1.0	-52.78	283.70	2.91	-49.87
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(F)=C1F	REAL250004851570	0	31	-1.0	-53.63	291.56	1.97	-51.66
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(F)=C1F	REAL250004851571	0	31	-1.0	-53.72	286.31	2.93	-50.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C(F)=C1F	REAL250004851572	0	31	-1.0	-53.43	288.87	3.08	-50.35
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(F)=C1F	REAL250004851573	0	28	-1.0	-52.23	280.04	2.05	-50.18
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(F)=C1F	REAL250004851574	0	33	-1.0	-51.90	295.66	2.93	-48.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C(F)=C1F	REAL250004851575	0	33	-1.0	-52.06	297.42	2.82	-49.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C(F)=C1F	REAL250004851576	0	30	-1.0	-51.33	277.53	2.29	-49.04
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(F)=C1F	REAL250004851577	0	33	-1.0	-51.29	299.98	3.17	-48.12
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(F)=C1F	REAL250004851578	0	30	-1.0	-51.07	278.48	2.39	-48.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C(F)=C1F	REAL250004851579	0	31	-1.0	-51.61	287.92	3.16	-48.45
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(F)=C1F	REAL250004851580	0	31	-1.0	-53.69	289.93	1.71	-51.98
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(F)=C1F	REAL250004851581	0	31	-1.0	-53.69	289.93	1.71	-51.98
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(F)=C1F	REAL250004851582	0	31	-1.0	-50.92	291.29	2.95	-47.97
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(F)=C1F	REAL250004851583	0	31	-1.0	-53.78	291.66	3.00	-50.78
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(F)=C1F	REAL250004851584	0	31	-1.0	-54.64	287.41	3.00	-51.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C(F)=C1F	REAL250004851585	0	31	-1.0	-53.41	287.24	3.08	-50.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(F)=C1F	REAL250004851586	0	31	-1.0	-53.44	288.90	3.08	-50.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C(F)=C1F	REAL250004851587	0	31	-1.0	-53.41	288.90	3.08	-50.33
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(F)=C1F	REAL250004851588	0	27	-1.0	-51.00	256.98	1.62	-49.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C(F)=C1F	REAL250004851589	0	28	-1.0	-52.12	274.16	2.46	-49.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C(F)=C1F	REAL250004851590	0	30	-1.0	-46.75	283.52	2.41	-44.34
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(F)=C1F	REAL250004851591	0	30	-1.0	-49.63	284.94	2.44	-47.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C(F)=C1F	REAL250004851592	0	28	-1.0	-48.61	274.29	2.50	-46.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(F)=C1F	REAL250004851593	0	31	-1.0	-53.44	288.90	3.08	-50.36
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(F)=C1F	REAL250004851594	0	31	-1.0	-53.71	289.93	1.71	-52.00
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(F)=C1F	REAL250004851595	0	30	-1.0	-54.58	290.37	3.57	-51.01
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2)SC(N(C)C)=N1	REAL250004851596	0	32	-1.0	-51.13	293.81	1.33	-49.80
CC(=O)[N-]S(=O)(=O)C1=C(C)N=C(N(C)C)S1	REAL250004851597	0	28	-1.0	-50.87	265.96	-0.49	-51.36
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C)SC(N(C)C)=N1	REAL250004851598	0	34	-1.0	-51.74	306.81	0.99	-50.75
CCCC(=O)[N-]S(=O)(=O)C1=C(C)N=C(N(C)C)S1	REAL250004851599	0	34	-1.0	-51.36	307.77	1.09	-50.27
CCC(=O)[N-]S(=O)(=O)C1=C(C)N=C(N(C)C)S1	REAL250004851600	0	31	-1.0	-50.82	285.99	0.39	-50.43
O=C([N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1)C1CC1	REAL250004851601	0	33	-1.0	-48.06	293.46	-0.59	-48.65
O=C([N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1)C1CCC1	REAL250004851602	0	36	-1.0	-47.98	309.65	-0.09	-48.07
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250004851603	0	36	-1.0	-48.62	312.64	-0.07	-48.69
CC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250004851604	0	36	-1.0	-48.60	314.84	0.08	-48.52
CC(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250004851605	0	29	-1.0	-46.12	262.66	-2.19	-48.31
CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250004851606	0	35	-1.0	-46.78	303.49	-0.71	-47.49
CCCC(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250004851607	0	35	-1.0	-46.45	304.44	-0.61	-47.06
O=C(CC1CC1)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250004851608	0	36	-1.0	-46.98	313.89	0.16	-46.82
C=CCCC(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250004851609	0	36	-1.0	-46.28	317.26	-0.05	-46.33
CCC=CC(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250004851610	0	36	-1.0	-48.77	317.62	-0.01	-48.78
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250004851611	0	36	-1.0	-49.77	313.38	-0.01	-49.78
CC1(C(=O)[N-]S(=O)(=O)C2=CN(C3CCOC3)N=C2)CC1	REAL250004851612	0	36	-1.0	-48.67	313.17	0.08	-48.59
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250004851613	0	36	-1.0	-48.52	315.02	0.08	-48.44
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250004851614	0	36	-1.0	-48.57	315.02	0.08	-48.49
CCC(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250004851615	0	32	-1.0	-46.17	282.95	-1.38	-47.55
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCOC2)N=C1	REAL250004851616	0	36	-1.0	-48.52	315.02	0.08	-48.44
CC(=O)[N-]S(=O)(=O)C1=CC=C(OCC(F)(F)F)C=C1	REAL250004851617	0	28	-1.0	-47.58	275.51	0.72	-46.86
O=C(C1=CC=CO1)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851618	0	33	0.0	-15.68	281.30	5.40	-10.28
O=C(C1CC1)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851619	0	33	0.0	-12.79	276.53	4.92	-7.87
CC(C)CC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851620	0	38	0.0	-11.56	303.66	5.59	-5.97
CCCCCC(=O)N1CCC(C2=CC=CC=C2)S1(=O)=O	REAL250004851621	0	41	0.0	-11.76	329.93	6.55	-5.21
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CC1CN(C(=O)C2=CC(F)=CC(F)=C2)S(=O)(=O)C1	REAL250004851722	0	29	0.0	-12.99	253.54	3.22	-9.77
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CC1CN(C(=O)C2=CN(C)C3=CC=CC=C23)S(=O)(=O)C1	REAL250004851726	0	36	0.0	-18.98	294.85	4.84	-14.14
CC1CN(C(=O)CN2CCSC2=O)S(=O)(=O)C1	REAL250004851727	0	31	0.0	-21.04	274.91	1.39	-19.65
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CCC1=CC=C(C=CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851729	0	39	0.0	-14.45	325.19	5.96	-8.49
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CC1CN(C(=O)CCN2CCSC2=O)S(=O)(=O)C1	REAL250004851736	0	34	0.0	-19.88	295.94	1.82	-18.06
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CC1CN(C(=O)C2CC3CCC2C3)S(=O)(=O)C1	REAL250004851739	0	36	0.0	-10.93	271.88	3.92	-7.01
CC1CN(C(=O)C2=CC=CC=C2Cl)S(=O)(=O)C1	REAL250004851740	0	29	0.0	-14.75	259.90	3.70	-11.05
CC1CN(C(=O)C2=CC=C(F)C=C2)S(=O)(=O)C1	REAL250004851741	0	29	0.0	-22.77	249.11	3.17	-19.60
CC1CN(C(=O)C2=CC=C(Cl)C=C2)S(=O)(=O)C1	REAL250004851742	0	29	0.0	-22.44	259.44	3.62	-18.82
CC1CN(C(=O)CC2=CC=CS2)S(=O)(=O)C1	REAL250004851743	0	29	0.0	-13.00	261.27	3.18	-9.82
CC1CN(C(=O)C2=NC3=CC=CC=C3C=C2)S(=O)(=O)C1	REAL250004851744	0	34	0.0	-18.96	286.74	4.79	-14.17
CC1CN(C(=O)C2=CC=C(C(C)(C)C)C=C2)S(=O)(=O)C1	REAL250004851745	0	41	0.0	-13.62	319.50	5.59	-8.03
CC1CN(C(=O)C2=CC=C([N+](=O)[O-])C=C2)S(=O)(=O)C1	REAL250004851746	0	31	0.0	-24.43	270.89	3.77	-20.66
CC1=C(C(=O)N2CC(C)CS2(=O)=O)SC=C1	REAL250004851747	0	29	0.0	-21.19	251.65	3.17	-18.02
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004851748	0	29	0.0	-14.06	253.53	3.40	-10.66
CC1CN(C(=O)C2=CC=CC(Cl)=C2)S(=O)(=O)C1	REAL250004851749	0	29	0.0	-15.09	257.40	3.59	-11.50
CC1CN(C(=O)C=CC2=CC=CO2)S(=O)(=O)C1	REAL250004851750	0	30	0.0	-16.53	263.02	2.77	-13.76
COC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851751	0	33	0.0	-24.82	272.11	2.41	-22.41
CC1CN(C(=O)C2=CC=CC=C2F)S(=O)(=O)C1	REAL250004851752	0	29	0.0	-16.33	251.11	3.26	-13.07
CC(=O)NC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851753	0	36	0.0	-32.36	298.70	2.01	-30.35
CC1CN(C(=O)CCC2=CC=CC=C2)S(=O)(=O)C1	REAL250004851754	0	35	0.0	-12.61	292.43	4.88	-7.73
CC1CN(C(=O)CC2=CNC3=CC=CC=C23)S(=O)(=O)C1	REAL250004851755	0	36	0.0	-16.44	302.95	4.11	-12.33
CC(C)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851756	0	38	0.0	-23.36	302.87	5.01	-18.35
CC1CN(C(=O)CCC2=CC=C(F)C=C2)S(=O)(=O)C1	REAL250004851757	0	35	0.0	-12.95	300.37	4.91	-8.04
COC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(F)=C1	REAL250004851758	0	33	0.0	-15.23	280.54	2.57	-12.66
CC1CN(C(=O)C2=CC3=CC=CC=C3S2)S(=O)(=O)C1	REAL250004851759	0	32	0.0	-16.20	278.54	5.03	-11.17
CC1=CC2=NC(C(=O)N3CC(C)CS3(=O)=O)=CN2C=C1	REAL250004851760	0	35	0.0	-22.28	295.53	5.38	-16.90
COCC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851761	0	36	0.0	-17.32	295.05	2.86	-14.46
CC1CN(C(=O)C2CC3=CC=CC=C3S2)S(=O)(=O)C1	REAL250004851762	0	34	0.0	-15.42	294.47	4.87	-10.55
CC1CN(C(=O)C2=CC3=C(N2)SC=C3)S(=O)(=O)C1	REAL250004851763	0	30	0.0	-15.61	264.46	2.97	-12.64
CC1CN(C(=O)C2=CC(Cl)=CN2C)S(=O)(=O)C1	REAL250004851764	0	30	0.0	-15.86	262.15	3.14	-12.72
CC(C)=CC1C(C(=O)N2CC(C)CS2(=O)=O)C1(C)C	REAL250004851765	0	42	0.0	-12.34	330.59	5.53	-6.81
COC1=CC=CC(CCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851766	0	39	0.0	-14.27	321.97	4.19	-10.08
CC1=CC=CC(CCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851767	0	38	0.0	-12.75	313.87	5.55	-7.20
COC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851768	0	33	0.0	-16.22	269.47	2.42	-13.80
COC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851769	0	36	0.0	-14.59	302.05	3.33	-11.26
CC1CN(C(=O)C2=CC=C3OCOC3=C2)S(=O)(=O)C1	REAL250004851770	0	32	0.0	-14.58	270.32	1.94	-12.64
CC1CN(C(=O)C2=CC=C(C#N)C=C2)S(=O)(=O)C1	REAL250004851771	0	30	0.0	-25.12	263.52	3.49	-21.63
CC1=CC=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004851772	0	32	0.0	-14.31	263.64	3.82	-10.49
COC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(OC)=C1	REAL250004851773	0	37	0.0	-18.43	299.66	1.68	-16.75
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(C)=C1	REAL250004851774	0	35	0.0	-15.61	283.51	4.40	-11.21
CC1CN(C(=O)CC2=CC=C(Cl)C=C2)S(=O)(=O)C1	REAL250004851775	0	32	0.0	-12.80	289.27	4.55	-8.25
CC1CN(C(=O)CCC2CCCC2)S(=O)(=O)C1	REAL250004851776	0	38	0.0	-11.33	296.70	4.48	-6.85
CCOC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851777	0	36	0.0	-24.55	293.97	3.35	-21.20
CC1CN(C(=O)C2=CC=CC(F)=C2)S(=O)(=O)C1	REAL250004851778	0	29	0.0	-16.25	247.08	3.14	-13.11
CC1CN(C(=O)CC2=CC=C(F)C=C2)S(=O)(=O)C1	REAL250004851779	0	32	0.0	-13.25	278.95	4.10	-9.15
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1[N+](=O)[O-]	REAL250004851780	0	34	0.0	-23.74	286.44	4.56	-19.18
CC1CN(C(=O)C2=CC=C(F)C=C2F)S(=O)(=O)C1	REAL250004851781	0	29	0.0	-13.11	257.52	3.33	-9.78
COC1=CC=CC=C1CCC(=O)N1CC(C)CS1(=O)=O	REAL250004851782	0	39	0.0	-15.02	322.27	4.20	-10.82
CC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004851783	0	38	0.0	-13.76	309.44	5.27	-8.49
CC1=CC=CC(C)=C1OCC(=O)N1CC(C)CS1(=O)=O	REAL250004851784	0	39	0.0	-15.63	321.66	5.47	-10.16
CC1CN(C(=O)C2=CSC3=CC=CC=C23)S(=O)(=O)C1	REAL250004851785	0	32	0.0	-15.91	283.31	4.67	-11.24
CC1CN(C(=O)C=CC2=CC=CC=C2C#N)S(=O)(=O)C1	REAL250004851786	0	34	0.0	-18.14	301.14	4.74	-13.40
CC1=CC=C(CCC(=O)N2CC(C)CS2(=O)=O)C(C)=C1	REAL250004851787	0	41	0.0	-12.70	329.24	6.03	-6.67
CC1=NN(C)C(C)=C1CCC(=O)N1CC(C)CS1(=O)=O	REAL250004851788	0	41	0.0	-16.76	335.81	3.61	-13.15
CC1=NN(C)C(C)=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004851789	0	38	0.0	-17.60	313.43	2.77	-14.83
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=NN1C	REAL250004851790	0	32	0.0	-22.83	263.06	1.67	-21.16
CC1=CC(C)=NN1CCC(=O)N1CC(C)CS1(=O)=O	REAL250004851791	0	38	0.0	-15.92	316.00	3.14	-12.78
CC(NC(=O)C(C)(C)C)C(=O)N1CC(C)CS1(=O)=O	REAL250004851792	0	41	0.0	-16.31	325.91	1.60	-14.71
CC1CN(C(=O)CCNC(=O)C(C)(C)C)S(=O)(=O)C1	REAL250004851793	0	41	0.0	-17.70	330.56	1.47	-16.23
CCCC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1	REAL250004851794	0	35	0.0	-16.97	291.74	2.38	-14.59
CCCC1=NNC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851794	1	35	0.0	-15.68	287.87	2.31	-13.37
CSC1=CC=C(C)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851795	0	36	0.0	-16.19	303.90	4.83	-11.36
CC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004851796	0	31	0.0	-16.51	261.89	3.15	-13.36
CC1CN(C(=O)C2=C3N=CC=CN3N=C2)S(=O)(=O)C1	REAL250004851797	0	31	0.0	-24.80	266.12	2.13	-22.67
COC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1OC	REAL250004851798	0	37	0.0	-17.32	295.89	2.59	-14.73
CCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851799	0	35	0.0	-23.34	285.27	4.84	-18.50
CC1CN(C(=O)C=CC2=CC=CC(Cl)=C2)S(=O)(=O)C1	REAL250004851800	0	33	0.0	-13.10	297.16	5.10	-8.00
COC1=CC=CC(C=CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851801	0	37	0.0	-14.85	309.91	3.88	-10.97
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=C1	REAL250004851802	0	35	0.0	-14.21	285.11	4.49	-9.72
CC1CN(C(=O)CC2=CC=CC=C2F)S(=O)(=O)C1	REAL250004851803	0	32	0.0	-15.07	276.46	4.11	-10.96
CC1=CC=CC=C1OCC(=O)N1CC(C)CS1(=O)=O	REAL250004851804	0	36	0.0	-15.24	299.98	4.72	-10.52
CC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851805	0	32	0.0	-15.59	262.07	3.75	-11.84
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004851806	0	35	0.0	-14.67	282.41	4.49	-10.18
CC1CN(C(=O)CC2=CC=CC=C2[N+](=O)[O-])S(=O)(=O)C1	REAL250004851807	0	34	0.0	-19.09	291.73	4.41	-14.68
CC1CN(C(=O)CSC2=CC=NC=C2)S(=O)(=O)C1	REAL250004851808	0	32	0.0	-14.43	286.20	2.74	-11.69
CC(OC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004851809	0	36	0.0	-14.65	291.69	4.62	-10.03
COC1=CC=CC(CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851810	0	36	0.0	-15.14	300.53	3.36	-11.78
CC1CN(C(=O)CCC2CCCCC2)S(=O)(=O)C1	REAL250004851811	0	41	0.0	-11.16	313.19	5.07	-6.09
CC1CN(C(=O)C2=CSC3=C2CCCC3)S(=O)(=O)C1	REAL250004851812	0	36	0.0	-23.43	293.98	4.76	-18.67
CC1CN(C(=O)CCCC2=CC=CS2)S(=O)(=O)C1	REAL250004851813	0	35	0.0	-13.08	305.68	4.71	-8.37
CCC1=C(C)C=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004851814	0	35	0.0	-21.81	296.81	4.43	-17.38
CC1=CC=C(SCC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851815	0	36	0.0	-13.77	310.91	5.24	-8.53
CC1CN(C(=O)C2=CC3=CC=CC=C3OC2)S(=O)(=O)C1	REAL250004851816	0	35	0.0	-15.60	298.30	3.66	-11.94
CCC1=C(C)SC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851817	0	35	0.0	-22.15	295.86	4.37	-17.78
CC1=NC(C)=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004851818	0	31	0.0	-14.25	265.77	2.06	-12.19
CC1CN(C(=O)CCN2C(=O)CCC2=O)S(=O)(=O)C1	REAL250004851819	0	35	0.0	-20.83	299.28	1.49	-19.34
CC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004851820	0	31	0.0	-14.37	276.20	3.20	-11.17
CC1CN(C(=O)C2=CC=C(Cl)C=C2F)S(=O)(=O)C1	REAL250004851821	0	29	0.0	-13.08	267.83	3.78	-9.30
CC1CN(C(=O)C2CCCN(C(N)=O)C2)S(=O)(=O)C1	REAL250004851822	0	38	0.0	-20.75	300.20	-0.21	-20.96
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=C(C)O1	REAL250004851823	0	32	0.0	-15.38	262.99	2.86	-12.52
CC1CN(C(=O)CC2=CC=C([N+](=O)[O-])C=C2)S(=O)(=O)C1	REAL250004851824	0	34	0.0	-15.67	300.76	4.70	-10.97
COC1=CC=C(OCC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851825	0	37	0.0	-15.59	309.40	3.29	-12.30
CC1=CC=CC=C1C=CC(=O)N1CC(C)CS1(=O)=O	REAL250004851826	0	36	0.0	-14.81	299.79	5.03	-9.78
CC1=CC=CC(OCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851827	0	36	0.0	-15.36	301.36	4.69	-10.67
CC1=CC(OCC(=O)N2CC(C)CS2(=O)=O)=CC(C)=C1	REAL250004851828	0	39	0.0	-15.48	322.77	5.34	-10.14
COC1=CC=CC=C1OCC(=O)N1CC(C)CS1(=O)=O	REAL250004851829	0	37	0.0	-18.59	309.15	3.76	-14.83
CC1=CC=C(OCC(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004851830	0	39	0.0	-15.91	319.87	5.18	-10.73
CC1=CC=C(OCCC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851831	0	39	0.0	-13.48	322.30	4.38	-9.10
CCC1=CC=C(OCC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851832	0	39	0.0	-15.24	324.36	5.41	-9.83
CC1CN(C(=O)COC2=CC=CC=C2C#N)S(=O)(=O)C1	REAL250004851833	0	34	0.0	-20.52	300.13	4.41	-16.11
CSCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851834	0	36	0.0	-24.16	308.84	4.99	-19.17
CC1CN(C(=O)COC2=CC=C(F)C=C2)S(=O)(=O)C1	REAL250004851835	0	33	0.0	-14.46	287.88	4.04	-10.42
CC1CN(C(=O)C2=CC=C(Cl)S2)S(=O)(=O)C1	REAL250004851836	0	26	0.0	-12.33	248.71	3.22	-9.11
CC1=CC=CC(C=CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851837	0	36	0.0	-14.06	301.83	5.25	-8.81
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=C(C)N1C(C)C	REAL250004851838	0	42	0.0	-17.05	318.96	5.07	-11.98
CC(=O)N1CCC(C(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004851839	0	39	0.0	-17.35	306.91	2.43	-14.92
CC1=CC=CC2=NC(C(=O)N3CC(C)CS3(=O)=O)=CN21	REAL250004851840	0	35	0.0	-20.98	293.78	5.33	-15.65
CC1=CC=CC=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004851841	0	35	0.0	-13.42	287.79	4.55	-8.87
CC1CN(C(=O)C2=CC=CC(NC(N)=O)=C2)S(=O)(=O)C1	REAL250004851842	0	35	0.0	-24.41	289.44	-0.76	-25.17
CC1CN(C(=O)CN2C=CC=CC2=O)S(=O)(=O)C1	REAL250004851843	0	32	0.0	-22.08	275.21	2.66	-19.42
CC1CN(C(=O)C2=CC=C3CCCC3=C2)S(=O)(=O)C1	REAL250004851844	0	36	0.0	-14.66	289.79	5.17	-9.49
CC1=NOC(C)=C1CCC(=O)N1CC(C)CS1(=O)=O	REAL250004851845	0	37	0.0	-15.07	311.06	3.60	-11.47
COCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851846	0	36	0.0	-24.36	297.78	2.83	-21.53
CC1CN(C(=O)C2=CC=C(C(N)=O)C=C2)S(=O)(=O)C1	REAL250004851847	0	33	0.0	-31.37	277.21	-0.12	-31.49
CC1CN(C(=O)CC2=CC=C3CCCC3=C2)S(=O)(=O)C1	REAL250004851848	0	39	0.0	-13.89	316.57	5.97	-7.92
CC1CN(C(=O)CCC2=CC=CC=C2F)S(=O)(=O)C1	REAL250004851849	0	35	0.0	-14.17	298.03	4.92	-9.25
CC1=CC=C(OCC(=O)N2CC(C)CS2(=O)=O)C(C)=C1	REAL250004851850	0	39	0.0	-15.16	321.38	5.39	-9.77
CC(C)OC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851851	0	39	0.0	-23.17	313.24	4.02	-19.15
CC1CN(C(=O)C2=CC3=CC=CC=C3O2)S(=O)(=O)C1	REAL250004851852	0	32	0.0	-17.39	274.08	4.68	-12.71
CC1CN(C(=O)C2=CC=C3CCCCC3=C2)S(=O)(=O)C1	REAL250004851853	0	39	0.0	-14.30	306.91	5.74	-8.56
CC(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004851854	0	38	0.0	-12.38	307.37	5.27	-7.11
CC1CN(C(=O)C2=CC3=C(CCCC3)S2)S(=O)(=O)C1	REAL250004851855	0	36	0.0	-21.79	298.50	5.18	-16.61
CC1CN(C(=O)C2=CC3=C(CCC3)S2)S(=O)(=O)C1	REAL250004851856	0	33	0.0	-22.02	280.76	4.58	-17.44
COC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851857	0	35	0.0	-26.08	297.47	3.76	-22.32
CCOC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851858	0	39	0.0	-14.40	323.90	4.26	-10.14
CC1=CC=C(C=CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851859	0	36	0.0	-14.70	303.71	5.19	-9.51
COC(=O)NCC(=O)N1CC(C)CS1(=O)=O	REAL250004851860	0	30	0.0	-15.13	260.52	-1.86	-16.99
CC1CN(C(=O)CN2CCCS2(=O)=O)S(=O)(=O)C1	REAL250004851861	0	34	0.0	-23.59	295.17	-1.18	-24.77
CCSCCC(=O)N1CC(C)CS1(=O)=O	REAL250004851862	0	32	0.0	-12.16	277.22	3.22	-8.94
CC1CN(C(=O)CC2=CN3C=CC=CC3=N2)S(=O)(=O)C1	REAL250004851863	0	35	0.0	-21.90	297.16	4.68	-17.22
CCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004851864	0	32	0.0	-16.38	271.70	4.10	-12.28
CC1CN(C(=O)C2=CC=CC(C(N)=O)=C2)S(=O)(=O)C1	REAL250004851865	0	33	0.0	-24.33	275.20	-0.08	-24.41
CC1CN(C(=O)C2CCN(C)C(=O)C2)S(=O)(=O)C1	REAL250004851866	0	36	0.0	-25.16	291.03	1.78	-23.38
C=CCOC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851867	0	37	0.0	-24.58	306.87	3.93	-20.65
CC1CN(C(=O)C2=CN(C)C(=O)C=C2)S(=O)(=O)C1	REAL250004851868	0	32	0.0	-17.32	276.51	1.99	-15.33
CCC1=NNC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851869	0	32	0.0	-15.95	266.37	1.53	-14.42
CC1CN(C(=O)CCC2CCCO2)S(=O)(=O)C1	REAL250004851870	0	36	0.0	-13.73	290.45	2.15	-11.58
CC1CN(C(=O)CN2C=C([N+](=O)[O-])C=N2)S(=O)(=O)C1	REAL250004851871	0	31	0.0	-17.92	281.43	2.19	-15.73
CC1CN(C(=O)CCC(C)(F)F)S(=O)(=O)C1	REAL250004851872	0	31	0.0	-13.21	265.14	2.78	-10.43
CC1CN(C(=O)COC2CCCCC2)S(=O)(=O)C1	REAL250004851873	0	39	0.0	-13.95	307.49	4.12	-9.83
CC1CN(C(=O)CCOCC(F)(F)F)S(=O)(=O)C1	REAL250004851874	0	32	0.0	-13.62	286.12	1.60	-12.02
CC1CN(C(=O)CCOCC2CCCO2)S(=O)(=O)C1	REAL250004851875	0	40	0.0	-15.59	325.15	1.54	-14.05
COC(=O)N(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004851876	0	33	0.0	-18.47	281.27	1.04	-17.43
CC(=O)C1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851877	0	37	0.0	-17.57	315.34	4.53	-13.04
CC1=NC(C)=C(CC(=O)N2CC(C)CS2(=O)=O)C(=O)N1	REAL250004851878	0	37	0.0	-22.93	309.02	1.28	-21.65
CC1CN(C(=O)C2=CN(C)C(=O)NC2=O)S(=O)(=O)C1	REAL250004851879	0	32	0.0	-21.53	281.77	-0.70	-22.23
CC1CN(C(=O)C2=NOC3=C2CCCC3)S(=O)(=O)C1	REAL250004851880	0	35	0.0	-18.35	284.60	3.83	-14.52
CC1CN(C(=O)C2=CC=C([N+](=O)[O-])N2)S(=O)(=O)C1	REAL250004851881	0	29	0.0	-16.95	258.61	3.35	-13.60
CC1CN(C(=O)C=CC2=CC=NN2C)S(=O)(=O)C1	REAL250004851882	0	33	0.0	-15.94	284.69	2.12	-13.82
CC1CN(C(=O)C2=NNC(C(C)(C)C)=C2)S(=O)(=O)C1	REAL250004851883	0	38	0.0	-16.47	308.47	2.74	-13.73
CC1CN(C(=O)C2=CC(C(C)(C)C)=NN2)S(=O)(=O)C1	REAL250004851883	1	38	0.0	-15.65	305.23	2.67	-12.98
CC1CN(C(=O)CC2=NN3C=CC=NC3=N2)S(=O)(=O)C1	REAL250004851884	0	33	0.0	-27.69	288.26	3.98	-23.71
CC1=CC(C)=NN1C(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004851885	0	41	0.0	-15.98	333.14	3.73	-12.25
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851886	0	32	0.0	-23.93	264.12	3.77	-20.16
CC1CN(C(=O)C2=CC3=CC=CC=C3C=C2)S(=O)(=O)C1	REAL250004851887	0	35	0.0	-15.39	289.57	5.53	-9.86
CC1CN(C(=O)CC2=CSC=C2)S(=O)(=O)C1	REAL250004851888	0	29	0.0	-12.67	261.01	3.01	-9.66
COC1=CC=CC=C1C=CC(=O)N1CC(C)CS1(=O)=O	REAL250004851889	0	37	0.0	-16.73	310.66	3.89	-12.84
CC1CN(C(=O)C2=CC=CC(CC#N)=C2)S(=O)(=O)C1	REAL250004851890	0	33	0.0	-19.58	282.21	4.30	-15.28
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1C(C)(C)C	REAL250004851891	0	41	0.0	-18.37	318.56	4.00	-14.37
CC1CN(C(=O)C2COC3=CC=CC=C3C2)S(=O)(=O)C1	REAL250004851892	0	37	0.0	-21.40	303.95	3.65	-17.75
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=NN1C(C)(C)C	REAL250004851893	0	41	0.0	-22.06	315.87	3.45	-18.61
CCOC(=O)NCCC(=O)N1CC(C)CS1(=O)=O	REAL250004851894	0	36	0.0	-16.22	304.52	-0.25	-16.47
CC1CN(C(=O)CCSC2=CC=CC=C2)S(=O)(=O)C1	REAL250004851895	0	36	0.0	-13.37	312.72	5.30	-8.07
CCCOC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851896	0	39	0.0	-24.17	315.47	4.15	-20.02
COCCSCC(=O)N1CC(C)CS1(=O)=O	REAL250004851897	0	33	0.0	-13.48	289.19	1.52	-11.96
CC1CN(C(=O)COC2=CC=CC(C#N)=C2)S(=O)(=O)C1	REAL250004851898	0	34	0.0	-16.92	300.80	4.40	-12.52
CC1CN(C(=O)CCCC2CCCCC2)S(=O)(=O)C1	REAL250004851899	0	44	0.0	-11.55	336.24	5.78	-5.77
CC1=NC=NC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004851900	0	30	0.0	-14.06	253.81	1.78	-12.28
CC1CN(C(=O)CCCOC2=CC=CC=C2)S(=O)(=O)C1	REAL250004851901	0	39	0.0	-14.40	323.92	4.43	-9.97
CC(=O)NCCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004851902	0	41	0.0	-18.26	336.03	1.78	-16.48
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)N1C	REAL250004851903	0	33	0.0	-16.68	264.45	3.09	-13.59
CC1CN(C(=O)C2=CC([N+](=O)[O-])=CN2C)S(=O)(=O)C1	REAL250004851904	0	32	0.0	-20.74	275.04	3.40	-17.34
CC1CN(C(=O)C2=CC=C([N+](=O)[O-])N2C)S(=O)(=O)C1	REAL250004851905	0	32	0.0	-13.54	270.82	4.12	-9.42
COCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004851906	0	33	0.0	-18.10	283.87	2.38	-15.72
COC1=CC(CC(=O)N2CC(C)CS2(=O)=O)=CC=C1C	REAL250004851907	0	39	0.0	-14.58	320.61	4.11	-10.47
CC1CN(C(=O)CCC2=CC=C(C#N)C=C2)S(=O)(=O)C1	REAL250004851908	0	36	0.0	-14.81	314.81	5.23	-9.58
CC1CN(C(=O)C2=CC=C3OCCC3=C2)S(=O)(=O)C1	REAL250004851909	0	34	0.0	-16.10	276.57	2.93	-13.17
CC1CN(C(=O)C2=NNC(C3CC3)=C2)S(=O)(=O)C1	REAL250004851910	0	33	0.0	-16.09	279.56	2.51	-13.58
CC1CN(C(=O)C2=CC(C3CC3)=NN2)S(=O)(=O)C1	REAL250004851910	1	33	0.0	-15.39	274.11	2.29	-13.10
CC(CC(=O)N1CC(C)CS1(=O)=O)CC(C)(C)C	REAL250004851911	0	43	0.0	-10.99	319.49	4.73	-6.26
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=C(C)N1C	REAL250004851912	0	36	0.0	-17.64	286.08	3.93	-13.71
CC1CN(C(=O)CCC2=CC=CO2)S(=O)(=O)C1	REAL250004851913	0	32	0.0	-13.76	273.18	3.00	-10.76
CC1CN(C(=O)CCC2=CC=CS2)S(=O)(=O)C1	REAL250004851914	0	32	0.0	-12.61	284.17	3.93	-8.68
CC(C)CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851915	0	41	0.0	-23.39	323.84	5.78	-17.61
CSC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851916	0	33	0.0	-24.51	282.75	4.11	-20.40
CC1CN(C(=O)COCC2=CC=CC=C2)S(=O)(=O)C1	REAL250004851917	0	36	0.0	-16.02	306.97	4.46	-11.56
CC(OCC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004851918	0	39	0.0	-15.21	320.85	5.21	-10.00
CC1CN(C(=O)COC2CCCC2)S(=O)(=O)C1	REAL250004851919	0	36	0.0	-14.21	290.26	3.53	-10.68
CCC(=O)NC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004851920	0	35	0.0	-16.88	287.47	0.36	-16.52
CC1CN(C(=O)CCN2C=CC=N2)S(=O)(=O)C1	REAL250004851921	0	32	0.0	-15.87	273.42	2.05	-13.82
CC1CN(C(=O)CC2=CC=C3OCCC3=C2)S(=O)(=O)C1	REAL250004851922	0	37	0.0	-15.05	306.92	3.91	-11.14
CC1CN(C(=O)CN(C)S(C)(=O)=O)S(=O)(=O)C1	REAL250004851923	0	33	0.0	-16.66	285.39	-1.44	-18.10
CC1CN(C(=O)CCCNC(=O)C2CC2)S(=O)(=O)C1	REAL250004851924	0	39	0.0	-17.39	325.63	1.75	-15.64
CC(C)SCC(=O)N1CC(C)CS1(=O)=O	REAL250004851925	0	32	0.0	-13.28	273.83	3.08	-10.20
CCCOC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851926	0	39	0.0	-15.61	312.82	4.15	-11.46
CCCCSCC(=O)N1CC(C)CS1(=O)=O	REAL250004851927	0	35	0.0	-13.06	298.51	4.02	-9.04
CC1CN(C(=O)C2=CC(F)=CC=C2F)S(=O)(=O)C1	REAL250004851928	0	29	0.0	-15.42	258.87	3.38	-12.04
CC1=CC(OCC(=O)N2CC(C)CS2(=O)=O)=NO1	REAL250004851929	0	32	0.0	-18.11	279.78	0.97	-17.14
CON=CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004851930	0	36	0.0	-23.59	306.15	3.21	-20.38
CC1CN(C(=O)CCN2C=CC=CC2=O)S(=O)(=O)C1	REAL250004851931	0	35	0.0	-21.52	296.26	3.15	-18.37
CC1CN(C(=O)CCCCNC(N)=O)S(=O)(=O)C1	REAL250004851932	0	37	0.0	-19.48	307.75	-1.80	-21.28
CC1CN(C(=O)CSC(C)(C)C)S(=O)(=O)C1	REAL250004851933	0	35	0.0	-13.22	290.42	3.56	-9.66
CC1=NOC(C)=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004851934	0	34	0.0	-15.69	289.70	2.80	-12.89
CC1CN(C(=O)CNC(=O)C(C)(C)C)S(=O)(=O)C1	REAL250004851935	0	38	0.0	-15.97	308.43	0.78	-15.19
CC1CN(C(=O)C2CC(=O)N(C3CC3)C2)S(=O)(=O)C1	REAL250004851936	0	37	0.0	-31.40	302.23	3.00	-28.40
CC(SC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004851937	0	36	0.0	-13.91	308.19	5.34	-8.57
CC1CN(C(=O)C2=C3NN=CC3=CC=C2)S(=O)(=O)C1	REAL250004851938	0	32	0.0	-17.16	271.55	1.95	-15.21
CC1CN(C(=O)C2=CC=CC3=CNN=C32)S(=O)(=O)C1	REAL250004851938	1	32	0.0	-24.87	272.49	2.00	-22.87
CC1CN(C(=O)C2CC2(Cl)Cl)S(=O)(=O)C1	REAL250004851939	0	26	0.0	-12.02	252.35	2.90	-9.12
CSCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004851940	0	33	0.0	-17.63	294.93	4.54	-13.09
CCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004851941	0	32	0.0	-13.86	275.02	4.19	-9.67
COC1=CC=C(C)C=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004851942	0	39	0.0	-16.06	322.29	4.05	-12.01
CCN1C(C)=CC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004851943	0	39	0.0	-17.27	307.88	4.81	-12.46
CC1CN(C(=O)CC2CCS(=O)(=O)C2)S(=O)(=O)C1	REAL250004851944	0	35	0.0	-19.32	294.71	-0.30	-19.62
CC1CN(C(=O)C2=CC=CC([N+](=O)[O-])=C2)S(=O)(=O)C1	REAL250004851945	0	31	0.0	-19.70	268.86	3.79	-15.91
CCCCCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004851946	0	43	0.0	-11.43	340.01	5.77	-5.66
CC1CN(C(=O)C2=CC=C(N)C([N+](=O)[O-])=C2)S(=O)(=O)C1	REAL250004851947	0	33	0.0	-15.36	283.69	2.01	-13.35
COC1=CC=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004851948	0	33	0.0	-17.43	273.96	3.09	-14.34
CCCCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004851949	0	40	0.0	-11.40	318.52	4.98	-6.42
CCCCCCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004851950	0	46	0.0	-11.43	361.51	6.55	-4.88
COC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004851951	0	36	0.0	-14.42	296.62	4.23	-10.19
CC1CN(C(=O)CCCC2=CC=CC=C2)S(=O)(=O)C1	REAL250004851952	0	38	0.0	-13.36	315.42	5.62	-7.74
COC(=O)C1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851953	0	35	0.0	-20.36	295.47	3.79	-16.57
CC(C)C1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1	REAL250004851954	0	35	0.0	-15.98	288.16	2.33	-13.65
CC(C)C1=NNC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851954	1	35	0.0	-15.02	284.75	2.04	-12.98
CC1CN(C(=O)COC2=CC=C(C#N)C=C2)S(=O)(=O)C1	REAL250004851955	0	34	0.0	-16.26	302.29	4.37	-11.89
CCC1=CC=CC=C1OCC(=O)N1CC(C)CS1(=O)=O	REAL250004851956	0	39	0.0	-15.17	321.60	5.47	-9.70
CC1CN(C(=O)C2=CN3C=CC=CC3=N2)S(=O)(=O)C1	REAL250004851957	0	32	0.0	-21.23	273.19	4.82	-16.41
COC1=CC=CC(OCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851958	0	37	0.0	-16.93	309.44	3.31	-13.62
CCCSCC(=O)N1CC(C)CS1(=O)=O	REAL250004851959	0	32	0.0	-13.14	277.01	3.24	-9.90
CC(C)OC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004851960	0	38	0.0	-21.73	311.87	1.65	-20.08
COC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=N1	REAL250004851961	0	32	0.0	-14.42	267.56	-0.13	-14.55
CC1CN(C(=O)C2=CC=NC(Cl)=C2)S(=O)(=O)C1	REAL250004851962	0	28	0.0	-14.43	253.98	1.89	-12.54
CC1CN(C(=O)C2=CNC(C(N)=O)=C2)S(=O)(=O)C1	REAL250004851963	0	31	0.0	-37.59	266.57	-1.96	-39.55
CC1CN(C(=O)CN2C=CC([N+](=O)[O-])=N2)S(=O)(=O)C1	REAL250004851964	0	31	0.0	-22.17	281.71	3.14	-19.03
CC1CN(C(=O)C2=CC=CC3=C2OCO3)S(=O)(=O)C1	REAL250004851965	0	32	0.0	-17.67	271.73	1.92	-15.75
CC1CN(C(=O)C=C(C2CC2)C2CC2)S(=O)(=O)C1	REAL250004851966	0	37	0.0	-12.59	294.89	5.13	-7.46
CC1CN(C(=O)CCN2C=C(Cl)C=N2)S(=O)(=O)C1	REAL250004851967	0	32	0.0	-14.49	290.49	2.56	-11.93
CC(=CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004851968	0	36	0.0	-13.55	300.55	5.37	-8.18
CC1=NN(C)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851969	0	32	0.0	-15.58	261.80	1.57	-14.01
CCOC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851970	0	36	0.0	-18.06	292.01	3.31	-14.75
CC1CN(C(=O)CCC2=CN(C)N=C2)S(=O)(=O)C1	REAL250004851971	0	35	0.0	-16.06	295.28	2.67	-13.39
CC1CN(C(=O)C2=C(Cl)N=CS2)S(=O)(=O)C1	REAL250004851972	0	25	0.0	-26.04	244.24	0.91	-25.13
CC1CN(C(=O)CNC(=O)CC(C)(C)C)S(=O)(=O)C1	REAL250004851973	0	41	0.0	-14.94	323.18	1.42	-13.52
CC1CN(C(=O)CC2=CC=C3OCOC3=C2)S(=O)(=O)C1	REAL250004851974	0	35	0.0	-15.86	297.09	2.73	-13.13
COC1=CC=CC(C(C)C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004851975	0	39	0.0	-24.11	317.65	3.62	-20.49
CC1CN(C(=O)CCOCC2=CC=CC=C2)S(=O)(=O)C1	REAL250004851976	0	39	0.0	-14.13	327.98	4.13	-10.00
CC1CN(C(=O)CN2C=CC3=CC=CC=C32)S(=O)(=O)C1	REAL250004851977	0	36	0.0	-16.19	304.21	5.49	-10.70
CC1=CC=C2OC(C(=O)N3CC(C)CS3(=O)=O)=CC2=C1	REAL250004851978	0	35	0.0	-16.91	295.47	5.35	-11.56
CC1CN(C(=O)C2=CC3=CC=CC=C3N2C)S(=O)(=O)C1	REAL250004851979	0	36	0.0	-16.90	291.09	4.74	-12.16
CC(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=C(F)C=C1	REAL250004851980	0	38	0.0	-12.40	313.80	5.33	-7.07
CC1CN(C(=O)CCC2=NC=CS2)S(=O)(=O)C1	REAL250004851981	0	31	0.0	-14.23	278.75	1.95	-12.28
CC(C)CCSCC(=O)N1CC(C)CS1(=O)=O	REAL250004851982	0	38	0.0	-12.96	316.08	4.53	-8.43
CC(C)COC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004851983	0	38	0.0	-13.64	302.56	3.65	-9.99
CC1CN(C(=O)CC2=CC3=CC=CC=C3O2)S(=O)(=O)C1	REAL250004851984	0	35	0.0	-17.16	300.44	4.56	-12.60
CC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)S1	REAL250004851985	0	32	0.0	-13.65	284.68	3.94	-9.71
CCC1=C(C(=O)N2CC(C)CS2(=O)=O)SC=C1	REAL250004851986	0	32	0.0	-13.35	269.07	4.00	-9.35
CC1CN(C(=O)C2=CC(C(N)=O)=CS2)S(=O)(=O)C1	REAL250004851987	0	30	0.0	-19.71	267.44	-0.62	-20.33
CC1CN(C(=O)CS(C)(=O)=O)S(=O)(=O)C1	REAL250004851988	0	28	0.0	-23.39	252.55	-1.88	-25.27
CC1CN(C(=O)C2=CC=C3NC(=O)OC3=C2)S(=O)(=O)C1	REAL250004851989	0	32	0.0	-18.79	275.13	0.78	-18.01
CCC1=NC(CC(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004851990	0	34	0.0	-15.83	297.96	2.69	-13.14
CC(OCC1CC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004851991	0	36	0.0	-13.73	293.26	3.66	-10.07
CC1CN(C(=O)CC2CCCCC2C)S(=O)(=O)C1	REAL250004851992	0	41	0.0	-11.36	309.37	4.78	-6.58
COCC1=NC(C(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004851993	0	32	0.0	-18.20	286.40	1.06	-17.14
CC1CN(C(=O)CC(C2CC2)C2CC2)S(=O)(=O)C1	REAL250004851994	0	39	0.0	-10.96	310.99	5.32	-5.64
CCC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004851995	0	31	0.0	-13.85	270.24	2.19	-11.66
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC([N+](=O)[O-])=C1	REAL250004851996	0	34	0.0	-18.49	290.27	4.46	-14.03
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(=O)N1	REAL250004851997	0	32	0.0	-25.17	277.89	0.66	-24.51
COCCOCCC(=O)N1CC(C)CS1(=O)=O	REAL250004851998	0	36	0.0	-14.49	300.18	0.40	-14.09
CC(OCC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004851999	0	39	0.0	-15.21	320.85	5.21	-10.00
CC1CN(C(=O)CC(C)(C)C2=CC=CC=C2)S(=O)(=O)C1	REAL250004852000	0	41	0.0	-11.81	317.92	5.60	-6.21
CC(=CC(=O)N1CC(C)CS1(=O)=O)C1=CC=C(F)C=C1	REAL250004852001	0	36	0.0	-13.34	308.69	5.38	-7.96
CC(C)CCOCC(=O)N1CC(C)CS1(=O)=O	REAL250004852002	0	38	0.0	-13.93	306.13	3.56	-10.37
CC1CN(C(=O)COCCC2=CC=CC=C2)S(=O)(=O)C1	REAL250004852003	0	39	0.0	-14.74	326.97	5.29	-9.45
CC1CN(C(=O)C2=CSC(C3CC3)=N2)S(=O)(=O)C1	REAL250004852004	0	32	0.0	-16.11	281.72	3.59	-12.52
C=CCCOC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852005	0	36	0.0	-13.89	295.89	3.45	-10.44
CC1=C2OC(C(=O)N3CC(C)CS3(=O)=O)=CC2=CC=C1	REAL250004852006	0	35	0.0	-17.40	295.51	5.34	-12.06
CC1CN(C(=O)C2=CC=C3COCC3=C2)S(=O)(=O)C1	REAL250004852007	0	34	0.0	-15.94	276.68	2.37	-13.57
CC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852008	0	28	0.0	-14.11	248.76	1.44	-12.67
CC(CC1=CC=C(F)C=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852009	0	38	0.0	-12.15	313.36	5.34	-6.81
CC(CC1=CC=CC(F)=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852010	0	38	0.0	-20.62	316.45	5.77	-14.85
CC1=CC=C([N+](=O)[O-])C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852011	0	34	0.0	-18.31	292.05	4.53	-13.78
CC1CN(C(=O)C=CC2=CSC=N2)S(=O)(=O)C1	REAL250004852012	0	29	0.0	-18.06	266.78	1.77	-16.29
CCC1=NC(C)=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852013	0	34	0.0	-13.99	287.26	2.82	-11.17
CC(CC(=O)N1CC(C)CS1(=O)=O)C1CCCCC1	REAL250004852014	0	44	0.0	-10.86	325.69	5.46	-5.40
CC1=NN(C)C(C)=C1C(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852015	0	41	0.0	-29.58	322.25	2.84	-26.74
CC1CN(C(=O)C2=CC=C(C(N)=O)N=C2)S(=O)(=O)C1	REAL250004852016	0	32	0.0	-16.53	272.60	-1.94	-18.47
CC1CN(C(=O)CC2=CN(C)N=C2)S(=O)(=O)C1	REAL250004852017	0	32	0.0	-16.78	275.39	1.83	-14.95
CCN1N=C(C)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852018	0	35	0.0	-15.51	283.61	2.43	-13.08
CC1=CC=CC(CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852019	0	35	0.0	-13.85	293.98	4.70	-9.15
CC1=CC([N+](=O)[O-])=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852020	0	34	0.0	-13.29	291.88	4.48	-8.81
CC1CN(C(=O)C2CCCCCC2)S(=O)(=O)C1	REAL250004852021	0	38	0.0	-11.21	284.35	3.98	-7.23
CC1CN(C(=O)CC2=CC=C(C#N)C=C2)S(=O)(=O)C1	REAL250004852022	0	33	0.0	-14.75	293.40	4.43	-10.32
CC1CN(C(=O)C2=CC=CC(F)=C2F)S(=O)(=O)C1	REAL250004852023	0	29	0.0	-16.62	258.76	3.37	-13.25
CC1CN(C(=O)CC2CCCC(C)C2)S(=O)(=O)C1	REAL250004852024	0	41	0.0	-11.04	311.73	4.95	-6.09
CC1CN(C(=O)C2=CC=C(C(F)F)C=C2)S(=O)(=O)C1	REAL250004852025	0	32	0.0	-24.39	274.86	3.97	-20.42
CC(C)C1=NC(C(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004852026	0	34	0.0	-16.36	293.87	3.33	-13.03
CC(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1F	REAL250004852027	0	38	0.0	-14.03	310.94	5.35	-8.68
CC1CN(C(=O)CC2=CC=CC(Cl)=C2)S(=O)(=O)C1	REAL250004852028	0	32	0.0	-13.28	289.30	4.54	-8.74
CC1=NOC(C)=C1C(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852029	0	37	0.0	-13.17	294.52	3.21	-9.96
CC1=NN2C=CC=NC2=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852030	0	34	0.0	-24.16	294.50	2.51	-21.65
CC1CN(C(=O)C2CCOC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852031	0	37	0.0	-14.81	298.50	3.70	-11.11
CCC1=CC=C(C(C)C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852032	0	41	0.0	-12.16	329.91	5.95	-6.21
CCSC(C(=O)N1CC(C)CS1(=O)=O)C(C)C	REAL250004852033	0	38	0.0	-13.01	301.73	4.22	-8.79
CC(C)CC(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852034	0	40	0.0	-10.93	306.34	4.41	-6.52
CCCCCCC(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852035	0	46	0.0	-11.04	353.47	6.22	-4.82
CC1=CC=C(F)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852036	0	32	0.0	-28.42	268.71	3.83	-24.59
CC1CN(C(=O)CCN2CCCC2=O)S(=O)(=O)C1	REAL250004852037	0	36	0.0	-18.75	297.08	2.14	-16.61
CC1=CC=C(C)C(CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852038	0	38	0.0	-13.58	309.23	5.23	-8.35
CC(C)CCC(=O)NCC(=O)N1CC(C)CS1(=O)=O	REAL250004852039	0	41	0.0	-16.11	330.55	1.60	-14.51
CC1CN(C(=O)CC2CC3CCC2C3)S(=O)(=O)C1	REAL250004852040	0	39	0.0	-11.63	297.26	4.60	-7.03
CC1CN(C(=O)CCCN2C=CC=N2)S(=O)(=O)C1	REAL250004852041	0	35	0.0	-17.19	294.91	2.84	-14.35
CCOCCOC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852042	0	39	0.0	-15.86	317.06	2.32	-13.54
CC1=CC=C(C(C)C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852043	0	38	0.0	-12.41	308.43	5.18	-7.23
CNC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852044	0	35	0.0	-25.19	296.60	-0.38	-25.57
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1Cl	REAL250004852045	0	32	0.0	-13.84	276.09	4.18	-9.66
CC1CN(C(=O)C2=CC=CN(C)C2=O)S(=O)(=O)C1	REAL250004852046	0	32	0.0	-27.63	276.65	1.99	-25.64
CC1CN(C(=O)C2=CC=CC(C(F)F)=C2)S(=O)(=O)C1	REAL250004852047	0	32	0.0	-19.83	274.14	4.06	-15.77
CCC(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004852048	0	41	0.0	-11.90	325.56	5.96	-5.94
CC1CN(C(=O)C2CCC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852049	0	36	0.0	-14.30	294.19	5.02	-9.28
COC(=O)NCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852050	0	33	0.0	-16.44	282.65	-1.18	-17.62
CC(=O)N1CCCC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852051	0	39	0.0	-20.89	306.11	2.36	-18.53
CC1CN(C(=O)CN2N=CC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852052	0	35	0.0	-18.79	301.24	3.60	-15.19
CC1=CC=CC=C1CCC(=O)N1CC(C)CS1(=O)=O	REAL250004852053	0	38	0.0	-12.89	309.28	5.31	-7.58
COC(=O)N(C)CCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852054	0	39	0.0	-18.35	323.80	2.21	-16.14
COC(=O)NCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852055	0	36	0.0	-16.00	304.15	-0.39	-16.39
CC1CN(C(=O)CC2=CCCCC2)S(=O)(=O)C1	REAL250004852056	0	36	0.0	-12.43	288.43	4.26	-8.17
CC1CN(C(=O)CCCC(C)(C)C)S(=O)(=O)C1	REAL250004852057	0	40	0.0	-11.35	309.25	4.33	-7.02
COC(=O)CSCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852058	0	35	0.0	-16.44	311.01	3.25	-13.19
CCC(CC(=O)N1CC(C)CS1(=O)=O)C(C)C	REAL250004852059	0	40	0.0	-10.60	293.83	4.02	-6.58
CC1CN(C(=O)C2=CN=C(C3CC3)S2)S(=O)(=O)C1	REAL250004852060	0	32	0.0	-14.13	280.07	3.14	-10.99
CC1CN(C(=O)C2=CC=C3C(=C2)N=NN3C)S(=O)(=O)C1	REAL250004852061	0	34	0.0	-31.81	286.29	1.85	-29.96
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1F	REAL250004852062	0	32	0.0	-22.69	269.06	4.09	-18.60
CC1CN(C(=O)COCC2CCCO2)S(=O)(=O)C1	REAL250004852063	0	37	0.0	-17.75	304.15	1.88	-15.87
CC1CN(C(=O)C2=COC3=CC=CC=C23)S(=O)(=O)C1	REAL250004852064	0	32	0.0	-17.18	268.92	3.62	-13.56
CC1CN(C(=O)C2COC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852065	0	34	0.0	-13.52	277.10	3.09	-10.43
CCOC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004852066	0	39	0.0	-14.16	314.72	4.25	-9.91
CC1CN(C(=O)C=CC2CCOCC2)S(=O)(=O)C1	REAL250004852067	0	37	0.0	-13.89	300.43	2.51	-11.38
CC1CN(C(=O)CCCS(C)(=O)=O)S(=O)(=O)C1	REAL250004852068	0	34	0.0	-23.43	296.16	-0.58	-24.01
CC1=NN(C)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852069	0	32	0.0	-15.53	266.57	1.58	-13.95
CSC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852070	0	30	0.0	-14.49	271.45	3.69	-10.80
CC(CC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852071	0	38	0.0	-12.34	308.42	5.31	-7.03
CCN1C=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852072	0	32	0.0	-15.57	266.49	1.76	-13.81
COC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852073	0	31	0.0	-15.77	261.93	-2.25	-18.02
CC1CN(C(=O)CCCN2C=CC=CC2=O)S(=O)(=O)C1	REAL250004852074	0	38	0.0	-22.64	317.73	3.95	-18.69
CC1CN(C(=O)CC2=CC=C(Cl)N=C2)S(=O)(=O)C1	REAL250004852075	0	31	0.0	-14.37	282.74	2.70	-11.67
CC1CN(C(=O)C2=CN3C=NN=C3C=C2)S(=O)(=O)C1	REAL250004852076	0	31	0.0	-18.34	273.30	4.46	-13.88
CC1CN(C(=O)COC2CCCCC2C)S(=O)(=O)C1	REAL250004852077	0	42	0.0	-13.94	325.23	4.87	-9.07
CC(C)NC(=O)CCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852078	0	41	0.0	-19.40	334.25	1.84	-17.56
CC1CN(C(=O)CC2CCOCC2)S(=O)(=O)C1	REAL250004852079	0	36	0.0	-12.05	281.94	1.96	-10.09
CC1CN(C(=O)CCC2=CSC=N2)S(=O)(=O)C1	REAL250004852080	0	31	0.0	-14.52	276.73	1.91	-12.61
CC1=NN=C2C=CC(C(=O)N3CC(C)CS3(=O)=O)=CN12	REAL250004852081	0	34	0.0	-18.92	294.64	4.31	-14.61
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1F	REAL250004852082	0	35	0.0	-22.12	290.53	4.25	-17.87
CC1CN(C(=O)C2=NC=CC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852083	0	34	0.0	-20.78	291.52	3.39	-17.39
CCNC(=O)CCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852084	0	38	0.0	-19.36	313.62	1.04	-18.32
COC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=C1	REAL250004852085	0	36	0.0	-14.31	293.12	3.13	-11.18
CC1CN(C(=O)CCC(=O)C2=CC=CC=C2)S(=O)(=O)C1	REAL250004852086	0	37	0.0	-16.58	314.16	4.66	-11.92
CC1CN(C(=O)C2CC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852087	0	33	0.0	-14.16	276.19	4.54	-9.62
CC1CN(C(=O)C2CCCC(C)C2)S(=O)(=O)C1	REAL250004852088	0	38	0.0	-22.00	284.32	4.05	-17.95
CC1=NN(C)C=C1CCC(=O)N1CC(C)CS1(=O)=O	REAL250004852089	0	38	0.0	-16.38	315.43	3.20	-13.18
CC(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC(F)=C1	REAL250004852090	0	38	0.0	-12.44	312.31	5.38	-7.06
CC1=NC(CCC(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004852091	0	34	0.0	-15.01	300.21	2.57	-12.44
CC(=CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1C	REAL250004852092	0	39	0.0	-14.03	319.58	5.84	-8.19
CC1CN(C(=O)COC2CCOCC2)S(=O)(=O)C1	REAL250004852093	0	37	0.0	-15.52	300.23	1.68	-13.84
CCCCC(CC)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852094	0	43	0.0	-11.07	329.23	5.25	-5.82
CC1CN(C(=O)CC2CCC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852095	0	39	0.0	-12.71	308.34	5.83	-6.88
CC1CN(C(=O)COC2CCCC(C)C2)S(=O)(=O)C1	REAL250004852096	0	42	0.0	-14.03	326.26	4.82	-9.21
CC1=CC=CC=C1C(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852097	0	41	0.0	-12.11	323.34	5.85	-6.26
CC1CN(C(=O)C2CSC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852098	0	34	0.0	-14.62	291.76	4.81	-9.81
CC1CN(C(=O)C2CCSCC2)S(=O)(=O)C1	REAL250004852099	0	33	0.0	-22.28	275.06	3.70	-18.58
CC(C)N1C=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852100	0	35	0.0	-19.07	289.64	3.00	-16.07
CC(CC1CCCCC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852101	0	44	0.0	-21.62	327.42	5.84	-15.78
CC1CN(C(=O)CC2CCC(C)CC2)S(=O)(=O)C1	REAL250004852102	0	41	0.0	-11.05	304.66	4.75	-6.30
CC1=NOC(COCC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852103	0	34	0.0	-19.08	298.60	0.06	-19.02
CC(CC1CCCC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852104	0	41	0.0	-22.59	312.68	4.64	-17.95
CCC(CC1CCCC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852105	0	44	0.0	-11.54	328.23	5.32	-6.22
CC1CN(C(=O)CCC2CCCCO2)S(=O)(=O)C1	REAL250004852106	0	39	0.0	-13.09	308.57	2.96	-10.13
CCC(OC1CCCC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852107	0	42	0.0	-13.46	317.94	4.83	-8.63
CC(OC1CCCCC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852108	0	42	0.0	-24.81	321.70	4.83	-19.98
CC(OC1CCCC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852109	0	39	0.0	-13.53	303.39	4.24	-9.29
COC1=CC=C(C(C)C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852110	0	39	0.0	-12.93	315.37	3.82	-9.11
CC1CN(C(=O)C2CC3CCC2O3)S(=O)(=O)C1	REAL250004852111	0	34	0.0	-12.07	260.63	1.42	-10.65
CNC(=O)C1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852112	0	36	0.0	-24.64	297.13	1.41	-23.23
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=CC(F)=C1	REAL250004852113	0	35	0.0	-23.01	294.57	4.40	-18.61
CC1=C(C(=O)N2CC(C)CS2(=O)=O)N=NN1C	REAL250004852114	0	31	0.0	-21.48	261.47	0.72	-20.76
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=CS1	REAL250004852115	0	32	0.0	-12.40	277.71	3.75	-8.65
CC1CN(C(=O)C2=CC3=C(C=CO3)S2)S(=O)(=O)C1	REAL250004852116	0	29	0.0	-16.59	259.10	2.93	-13.66
CC(CC1=CC=CC=C1F)C(=O)N1CC(C)CS1(=O)=O	REAL250004852117	0	38	0.0	-12.97	308.59	5.16	-7.81
CC1=CC=CC(C(C)C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852118	0	38	0.0	-12.54	304.28	5.28	-7.26
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CSC=C1	REAL250004852119	0	32	0.0	-23.84	280.37	3.37	-20.47
CCOC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=N1	REAL250004852120	0	35	0.0	-14.28	289.42	0.80	-13.48
CCCCSCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852121	0	38	0.0	-11.94	320.22	4.80	-7.14
CC1CN(C(=O)C=CC2CCCCC2)S(=O)(=O)C1	REAL250004852122	0	39	0.0	-12.47	307.57	4.97	-7.50
CSCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852123	0	35	0.0	-12.38	298.76	3.88	-8.50
CC1CN(C(=O)C2=C3C=CN(C)C3=CC=C2)S(=O)(=O)C1	REAL250004852124	0	36	0.0	-19.33	298.57	5.00	-14.33
CCCNC(=O)CCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852125	0	41	0.0	-19.38	335.12	1.80	-17.58
CC(=O)C1=CSC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852126	0	31	0.0	-32.34	279.25	2.81	-29.53
CC1=NC(C(=O)N2CC(C)CS2(=O)=O)=C2C=CC=CN12	REAL250004852127	0	35	0.0	-23.34	292.50	5.43	-17.91
CC1CN(C(=O)CCCOC2=CC=CN=C2)S(=O)(=O)C1	REAL250004852128	0	38	0.0	-15.25	317.28	2.69	-12.56
CC1CN(C(=O)C2CCC(C)CC2)S(=O)(=O)C1	REAL250004852129	0	38	0.0	-21.75	284.41	4.31	-17.44
CC1CN(C(=O)C2=C3C=CC=CN3N=C2)S(=O)(=O)C1	REAL250004852130	0	32	0.0	-27.07	270.24	2.96	-24.11
CC1CN(C(=O)C2CCCCCCC2)S(=O)(=O)C1	REAL250004852131	0	41	0.0	-11.02	290.71	4.49	-6.53
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=CO1	REAL250004852132	0	32	0.0	-14.52	270.35	3.45	-11.07
CC1=CC(F)=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852133	0	32	0.0	-14.00	268.49	3.82	-10.18
CC1CN(C(=O)CCC2CCC(C)O2)S(=O)(=O)C1	REAL250004852134	0	39	0.0	-13.51	310.19	2.96	-10.55
CCCC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852135	0	34	0.0	-13.54	291.84	2.97	-10.57
CCCCCCC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852136	0	43	0.0	-11.52	333.83	5.42	-6.10
CC1CN(C(=O)C2=CN=C3C=CSC3=C2)S(=O)(=O)C1	REAL250004852137	0	31	0.0	-16.56	272.25	2.55	-14.01
CC1CN(C(=O)CCC2CCOCC2)S(=O)(=O)C1	REAL250004852138	0	39	0.0	-12.80	305.89	2.61	-10.19
CC1=CC=C(C(C)C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852139	0	35	0.0	-14.91	293.71	3.60	-11.31
CC1CN(C(=O)CCCC2CCCC2)S(=O)(=O)C1	REAL250004852140	0	41	0.0	-11.70	319.75	5.20	-6.50
CC1CN(C(=O)C2=NN(C)C(C3CC3)=C2)S(=O)(=O)C1	REAL250004852141	0	36	0.0	-18.39	298.82	3.70	-14.69
CC1CN(C(=O)C2=CC=CC(F)=C2Cl)S(=O)(=O)C1	REAL250004852142	0	29	0.0	-15.03	267.06	3.77	-11.26
CCCCCC(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852143	0	43	0.0	-11.07	331.98	5.44	-5.63
CC(C(=O)N1CC(C)CS1(=O)=O)C1CCCC1	REAL250004852144	0	38	0.0	-22.08	296.37	4.37	-17.71
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(F)=C1	REAL250004852145	0	32	0.0	-15.88	272.51	3.94	-11.94
CC1=CSC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852146	0	29	0.0	-13.36	252.86	2.90	-10.46
CC1CN(C(=O)CC2=CC(F)=CC=C2F)S(=O)(=O)C1	REAL250004852147	0	32	0.0	-13.61	282.91	4.16	-9.45
CC1CN(C(=O)C2=CC=C(C#N)S2)S(=O)(=O)C1	REAL250004852148	0	27	0.0	-13.90	253.26	3.18	-10.72
CC1=CC(C)=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852149	0	32	0.0	-16.77	268.11	3.99	-12.78
CC1CN(C(=O)C2=CN(CC(N)=O)N=N2)S(=O)(=O)C1	REAL250004852150	0	32	0.0	-32.22	281.95	-2.75	-34.97
C#CCOC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852151	0	35	0.0	-26.55	299.75	3.89	-22.66
C=CCOCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852152	0	36	0.0	-13.27	300.95	2.47	-10.80
CC1CN(C(=O)C2CC2C2CCCCC2)S(=O)(=O)C1	REAL250004852153	0	42	0.0	-11.91	325.67	5.66	-6.25
CC(C)CC(=O)NCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852154	0	41	0.0	-17.65	330.35	1.58	-16.07
CC1CN(C(=O)CCC(F)(F)F)S(=O)(=O)C1	REAL250004852155	0	28	0.0	-11.71	250.65	2.26	-9.45
CC1CN(C(=O)CC2CCCCCC2)S(=O)(=O)C1	REAL250004852156	0	41	0.0	-11.02	302.59	4.74	-6.28
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CN(C)N=C1	REAL250004852157	0	35	0.0	-29.58	294.25	2.14	-27.44
CC1CN(C(=O)CCC2=COC=C2)S(=O)(=O)C1	REAL250004852158	0	32	0.0	-13.81	273.20	2.84	-10.97
CC1CN(C(=O)CCC2CCCOC2)S(=O)(=O)C1	REAL250004852159	0	39	0.0	-12.40	304.28	2.69	-9.71
CC1=CC=CN=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852160	0	31	0.0	-18.39	266.38	2.10	-16.29
CC1CN(C(=O)C2=CN=C3C(=C2)C=NN3C)S(=O)(=O)C1	REAL250004852161	0	34	0.0	-16.31	285.06	2.24	-14.07
CC1CN(C(=O)CCOC2CCOCC2)S(=O)(=O)C1	REAL250004852162	0	40	0.0	-13.41	319.64	1.41	-12.00
CC1CN(C(=O)C2C(C)(C)C2(C)C)S(=O)(=O)C1	REAL250004852163	0	38	0.0	-11.75	291.27	3.98	-7.77
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=C(F)C=C1F	REAL250004852164	0	32	0.0	-13.49	279.15	4.01	-9.48
CC1CN(C(=O)CCC2CCOC2)S(=O)(=O)C1	REAL250004852165	0	36	0.0	-12.99	286.48	1.89	-11.10
CC1CN(C(=O)C2=CC(C#N)=CS2)S(=O)(=O)C1	REAL250004852166	0	27	0.0	-13.47	252.55	3.00	-10.47
CC(C)C1=NN(C)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852167	0	38	0.0	-15.30	302.09	2.87	-12.43
CC(C)C1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1C	REAL250004852168	0	38	0.0	-18.02	307.94	3.46	-14.56
COC1=CSC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852169	0	30	0.0	-13.94	262.19	1.93	-12.01
CC(C)CCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852170	0	43	0.0	-11.34	336.08	5.49	-5.85
CC1=CC=C(CCC(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852171	0	35	0.0	-14.30	296.62	3.78	-10.52
COC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852172	0	32	0.0	-15.16	262.50	1.86	-13.30
CC1CN(C(=O)COC2CCOC2)S(=O)(=O)C1	REAL250004852173	0	34	0.0	-14.64	281.03	0.91	-13.73
CC1CN(C(=O)C2CC23CCCC3)S(=O)(=O)C1	REAL250004852174	0	36	0.0	-12.00	284.69	4.29	-7.71
CC1CN(C(=O)C2CC(F)(F)C2)S(=O)(=O)C1	REAL250004852175	0	29	0.0	-11.26	250.61	2.53	-8.73
CC1CN(C(=O)C2=C3CCCCC3=NN2C)S(=O)(=O)C1	REAL250004852176	0	39	0.0	-16.13	314.91	3.30	-12.83
CCC(C)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852177	0	41	0.0	-23.02	320.99	5.97	-17.05
CC1CN(C(=O)C2=CC=CC(Cl)=C2F)S(=O)(=O)C1	REAL250004852178	0	29	0.0	-15.76	268.64	3.80	-11.96
CC1CN(C(=O)CC2=CC=C(F)C=C2F)S(=O)(=O)C1	REAL250004852179	0	32	0.0	-14.10	282.91	4.18	-9.92
CC1CN(C(=O)CC2=CC=C(F)C(F)=C2)S(=O)(=O)C1	REAL250004852180	0	32	0.0	-14.17	285.28	4.15	-10.02
CC1CN(C(=O)CC2=C(F)C=CC=C2F)S(=O)(=O)C1	REAL250004852181	0	32	0.0	-16.22	283.15	4.08	-12.14
CC1CN(C(=O)C2CC2CC2=CC=CC=C2)S(=O)(=O)C1	REAL250004852182	0	39	0.0	-12.42	317.93	6.33	-6.09
CC1CN(C(=O)CC2=CC=CC(F)=C2F)S(=O)(=O)C1	REAL250004852183	0	32	0.0	-16.26	282.80	4.15	-12.11
CC(C)CC(C)OCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852184	0	44	0.0	-12.16	346.34	4.01	-8.15
CC1CN(C(=O)CC2CCCCO2)S(=O)(=O)C1	REAL250004852185	0	36	0.0	-13.35	285.18	3.00	-10.35
CCN(CC)C(=O)CCC(=O)N1CC(C)CS1(=O)=O	REAL250004852186	0	41	0.0	-16.94	330.19	3.29	-13.65
COC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1F	REAL250004852187	0	33	0.0	-14.81	272.98	2.71	-12.10
CC1=CC(Cl)=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852188	0	32	0.0	-13.79	278.80	4.25	-9.54
CC1CN(C(=O)C2=NN(C3CCCC3)C=C2)S(=O)(=O)C1	REAL250004852189	0	39	0.0	-18.28	312.40	4.28	-14.00
CC1CN(C(=O)C2=CC=NN2C2CCCC2)S(=O)(=O)C1	REAL250004852190	0	39	0.0	-14.95	304.89	3.89	-11.06
CC(C)N1N=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852191	0	35	0.0	-14.59	281.31	2.54	-12.05
CC1CN(C(=O)CC2=CC=CN=C2)S(=O)(=O)C1	REAL250004852192	0	31	0.0	-14.89	265.86	2.28	-12.61
CC1CN(C(=O)C2CCC(C)(C)CC2)S(=O)(=O)C1	REAL250004852193	0	41	0.0	-21.01	308.57	4.90	-16.11
CC1CN(C(=O)C2CCNC(=O)C2)S(=O)(=O)C1	REAL250004852194	0	33	0.0	-16.90	262.31	-0.37	-17.27
CCC(CC)N1N=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852195	0	41	0.0	-14.36	319.68	4.04	-10.32
CC1=NOC(CCC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852196	0	33	0.0	-14.57	284.03	0.48	-14.09
CC(C)OC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CN=C1	REAL250004852197	0	38	0.0	-14.58	309.30	2.30	-12.28
COC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852198	0	32	0.0	-16.29	284.11	3.11	-13.18
CC1=CC(F)=C(C(=O)N2CC(C)CS2(=O)=O)C=C1F	REAL250004852199	0	32	0.0	-14.78	277.78	3.97	-10.81
CCC(CC)N1C=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852200	0	41	0.0	-18.21	328.25	4.51	-13.70
CC(C)OC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=N1	REAL250004852201	0	38	0.0	-16.23	311.31	1.81	-14.42
CNC(=O)C1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852202	0	35	0.0	-16.71	292.73	1.32	-15.39
CC(C)C1=NC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1	REAL250004852203	0	37	0.0	-15.59	299.64	4.47	-11.12
CC1CN(C(=O)C2=CN=CC(F)=C2)S(=O)(=O)C1	REAL250004852204	0	28	0.0	-12.80	245.43	1.55	-11.25
CC1=CN=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852205	0	31	0.0	-14.26	260.45	2.13	-12.13
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1Cl	REAL250004852206	0	32	0.0	-22.33	277.79	4.50	-17.83
CC1CCC(CC(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852207	0	38	0.0	-11.22	295.37	4.32	-6.90
CC1CCC(=CC(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852208	0	36	0.0	-12.72	286.73	4.32	-8.40
CC1CN(C(=O)CNC(=O)C2=CC=CC=C2)S(=O)(=O)C1	REAL250004852209	0	36	0.0	-17.53	306.88	1.81	-15.72
CC1CN(C(=O)CCC2=NN=CN2)S(=O)(=O)C1	REAL250004852210	0	31	0.0	-20.37	267.95	2.24	-18.13
CC1CN(C(=O)CCC2=NNC=N2)S(=O)(=O)C1	REAL250004852210	1	31	0.0	-18.51	268.57	1.86	-16.65
CC1CN(C(=O)CC2CCSCC2)S(=O)(=O)C1	REAL250004852211	0	36	0.0	-11.67	290.74	4.03	-7.64
CCOC(CC(=O)N1CC(C)CS1(=O)=O)C(C)C	REAL250004852212	0	41	0.0	-12.37	319.61	3.82	-8.55
CC1CN(C(=O)CN2C=C(C3CC3)N=N2)S(=O)(=O)C1	REAL250004852213	0	35	0.0	-20.40	298.54	2.21	-18.19
CC1=C(C)OC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852214	0	32	0.0	-16.84	269.83	3.92	-12.92
COC(=O)CC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852215	0	34	0.0	-14.54	281.58	2.35	-12.19
C=CCC(CC=C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852216	0	36	0.0	-11.53	293.24	4.09	-7.44
CC1CN(C(=O)C2=CC=C3SC=CC3=C2)S(=O)(=O)C1	REAL250004852217	0	32	0.0	-23.50	279.21	4.75	-18.75
CC1CN(C(=O)C2=CC=C(C3CC3)S2)S(=O)(=O)C1	REAL250004852218	0	33	0.0	-21.55	286.49	4.88	-16.67
CC1CN(C(=O)C2=CC(F)=CC(Cl)=C2)S(=O)(=O)C1	REAL250004852219	0	29	0.0	-12.38	263.85	3.66	-8.72
CCC1CCC(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852220	0	36	0.0	-13.68	284.27	3.28	-10.40
CC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1F	REAL250004852221	0	32	0.0	-16.32	270.63	3.93	-12.39
CCN1N=CC=C1C=CC(=O)N1CC(C)CS1(=O)=O	REAL250004852222	0	36	0.0	-15.68	306.48	3.00	-12.68
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=NN1CC(C)C	REAL250004852223	0	41	0.0	-21.73	325.35	4.10	-17.63
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)N=C1	REAL250004852224	0	31	0.0	-16.32	261.94	3.30	-13.02
CC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852225	0	32	0.0	-15.36	273.70	3.03	-12.33
CC1CN(C(=O)CSCC(F)(F)F)S(=O)(=O)C1	REAL250004852226	0	29	0.0	-14.29	274.43	2.87	-11.42
CCCC(C(=O)N1CC(C)CS1(=O)=O)C(C)C	REAL250004852227	0	40	0.0	-11.07	300.22	4.19	-6.88
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(C)=C1F	REAL250004852228	0	35	0.0	-13.60	286.94	4.46	-9.14
CC(C)N1C=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852229	0	36	0.0	-16.16	285.41	4.08	-12.08
CC1=CC=C(Cl)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852230	0	32	0.0	-13.82	280.47	4.33	-9.49
COC1=NC=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852231	0	32	0.0	-17.09	270.73	0.40	-16.69
CCOC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852232	0	35	0.0	-13.22	293.00	0.94	-12.28
CC(C)[C@H]1CC[C@H](C(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004852233	0	44	0.0	-11.54	328.86	5.25	-6.29
CC1CN(C(=O)CN(C)C(=O)C2CC2)S(=O)(=O)C1	REAL250004852234	0	36	0.0	-18.85	299.62	2.65	-16.20
CC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1Cl	REAL250004852235	0	32	0.0	-14.85	277.59	4.28	-10.57
CC1CN(C(=O)CC2(C)CCCCC2)S(=O)(=O)C1	REAL250004852236	0	41	0.0	-10.67	298.85	4.57	-6.10
CC1CN(C(=O)C2=CC=C3C(=C2)N=CN3C)S(=O)(=O)C1	REAL250004852237	0	35	0.0	-32.52	290.66	4.72	-27.80
CC1CN(C(=O)C2SCCS2)S(=O)(=O)C1	REAL250004852238	0	28	0.0	-22.32	254.86	2.36	-19.96
CC(C(=O)N1CC(C)CS1(=O)=O)C1CCOCC1	REAL250004852239	0	39	0.0	-12.24	297.55	2.38	-9.86
C=CC(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004852240	0	39	0.0	-12.11	320.35	5.90	-6.21
CC1CN(C(=O)C2CSCCS2)S(=O)(=O)C1	REAL250004852241	0	31	0.0	-13.50	274.78	3.07	-10.43
CSC(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852242	0	32	0.0	-12.85	271.58	2.88	-9.97
CCN(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004852243	0	40	0.0	-13.65	318.46	5.12	-8.53
CC1=CN2C(C(=O)N3CC(C)CS3(=O)=O)=CN=C2C=C1	REAL250004852244	0	35	0.0	-21.06	286.62	4.07	-16.99
CCCN1C=C(C(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004852245	0	34	0.0	-19.49	286.87	1.90	-17.59
CC1=CC(F)=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852246	0	32	0.0	-12.88	270.22	3.94	-8.94
CC(C)OC1=NC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1	REAL250004852247	0	38	0.0	-14.42	300.76	3.72	-10.70
CCC(SC)C(=O)N1CC(C)CS1(=O)=O	REAL250004852248	0	32	0.0	-12.08	268.95	2.66	-9.42
CC(C)C1=NC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852249	0	34	0.0	-13.65	291.12	2.80	-10.85
CC1CN(C(=O)COC2(C)CCC2)S(=O)(=O)C1	REAL250004852250	0	36	0.0	-14.69	289.74	3.24	-11.45
CCCCN1N=CC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004852251	0	41	0.0	-16.98	328.63	3.87	-13.11
CC1CN(C(=O)C2=CC=C(C(N)=O)O2)S(=O)(=O)C1	REAL250004852252	0	30	0.0	-15.11	265.77	-0.88	-15.99
CC1=C2NC(C(=O)N3CC(C)CS3(=O)=O)=CC2=CC=C1	REAL250004852253	0	36	0.0	-16.14	295.33	4.53	-11.61
CCC(=O)N1CCC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852254	0	39	0.0	-18.17	307.90	2.51	-15.66
CC(C)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852255	0	37	0.0	-14.51	295.36	3.18	-11.33
CC1=C(C2CC2C(=O)N2CC(C)CS2(=O)=O)SC=C1	REAL250004852256	0	36	0.0	-13.17	303.09	5.05	-8.12
CC1CN(C(=O)CC2CCC(C)(C)CC2)S(=O)(=O)C1	REAL250004852257	0	44	0.0	-11.31	326.38	5.20	-6.11
CC1=CC(Cl)=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852258	0	32	0.0	-12.72	280.54	4.38	-8.34
CC(CCC(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004852259	0	41	0.0	-12.90	329.70	5.98	-6.92
CC1CN(C(=O)C2=CC=CC3=C2OC(=O)N3)S(=O)(=O)C1	REAL250004852260	0	32	0.0	-21.73	278.49	0.79	-20.94
CCOC(=O)NCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852261	0	39	0.0	-15.77	326.02	0.54	-15.23
CC1CN(C(=O)CC2CCCCC2(C)C)S(=O)(=O)C1	REAL250004852262	0	44	0.0	-10.92	317.64	4.99	-5.93
CC1CN(C(=O)CC2CSCCS2)S(=O)(=O)C1	REAL250004852263	0	34	0.0	-12.89	293.43	3.93	-8.96
CC1CN(C(=O)C2=C3CCCCN3N=C2)S(=O)(=O)C1	REAL250004852264	0	36	0.0	-18.48	284.09	2.54	-15.94
CC1=NC(C(=O)N2CC(C)CS2(=O)=O)=C(C)S1	REAL250004852265	0	31	0.0	-16.43	269.79	2.82	-13.61
CCC1=C(C(=O)N2CC(C)CS2(=O)=O)SC=N1	REAL250004852266	0	31	0.0	-22.30	268.69	1.77	-20.53
CCCC1CC(C(=O)N2CC(C)CS2(=O)=O)CCO1	REAL250004852267	0	42	0.0	-24.38	329.13	3.34	-21.04
CC1CN(C(=O)CCCC2=CSC=C2)S(=O)(=O)C1	REAL250004852268	0	35	0.0	-12.66	303.90	4.59	-8.07
CC(=O)C1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852269	0	34	0.0	-23.05	283.45	3.60	-19.45
CC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852270	0	34	0.0	-30.32	285.45	3.59	-26.73
CCC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852271	0	37	0.0	-29.88	305.42	4.68	-25.20
CC(=O)CCCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852272	0	42	0.0	-16.22	341.60	4.90	-11.32
CC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(F)=C1	REAL250004852273	0	34	0.0	-16.82	291.72	3.66	-13.16
CC1=CC=NC=C1C=CC(=O)N1CC(C)CS1(=O)=O	REAL250004852274	0	35	0.0	-16.20	295.00	3.27	-12.93
COC(=O)C1=CN=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852275	0	33	0.0	-13.99	290.34	1.47	-12.52
CC1CN(C(=O)C2=CC=NC(C3CC3)=C2)S(=O)(=O)C1	REAL250004852276	0	35	0.0	-14.62	284.88	3.41	-11.21
CC1CN(C(=O)C2CCCCS2)S(=O)(=O)C1	REAL250004852277	0	33	0.0	-12.86	271.50	3.39	-9.47
CCC(C)CCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852278	0	43	0.0	-11.37	332.81	5.36	-6.01
CC1CN(C(=O)CN(C)C2CCSC2)S(=O)(=O)C1	REAL250004852279	0	38	0.0	-12.64	303.86	1.83	-10.81
CC1CN(C(=O)C[N@H+](C)C2CCSC2)S(=O)(=O)C1	REAL250004852279	1	39	1.0	-39.56	307.42	4.00	-35.56
CC1CN(C(=O)C[N@@H+](C)C2CCSC2)S(=O)(=O)C1	REAL250004852279	1	39	1.0	-39.51	307.63	3.98	-35.53
CC1=CC(C)=C(CC(=O)N2CC(C)CS2(=O)=O)C(C)=C1	REAL250004852280	0	41	0.0	-13.89	328.03	5.72	-8.17
COCCCOCC(=O)N1CC(C)CS1(=O)=O	REAL250004852281	0	36	0.0	-15.80	300.73	1.33	-14.47
CCCCCC(CC)C(=O)N1CC(C)CS1(=O)=O	REAL250004852282	0	43	0.0	-21.73	328.98	5.30	-16.43
CC1=CC=C(CC(C)C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852283	0	41	0.0	-12.55	328.36	5.95	-6.60
CC1CN(C(=O)C2=CC=CC(Cl)=N2)S(=O)(=O)C1	REAL250004852284	0	28	0.0	-16.22	257.13	2.96	-13.26
CC1CN(C(=O)C2CCC(=O)C(C)C2)S(=O)(=O)C1	REAL250004852285	0	37	0.0	-13.38	291.69	3.39	-9.99
CC1CN(C(=O)C2=NN(C(F)F)C=C2)S(=O)(=O)C1	REAL250004852286	0	29	0.0	-15.96	262.95	1.83	-14.13
C=CCCOCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852287	0	42	0.0	-12.41	343.86	4.04	-8.37
CCC(C)N1N=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004852288	0	41	0.0	-18.99	329.38	4.31	-14.68
CC1CN(C(=O)C(F)CC2=CC=CC=C2)S(=O)(=O)C1	REAL250004852289	0	35	0.0	-13.82	298.19	4.86	-8.96
COCCCC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852290	0	38	0.0	-12.68	303.78	2.18	-10.50
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CC2=C[NH+]=CN21	REAL250004852291	0	36	1.0	-39.97	296.61	5.54	-34.43
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CC2=CN=CN21	REAL250004852291	1	35	0.0	-16.33	293.00	5.05	-11.28
CC1CN(C(=O)CSC2=NN=NN2C)S(=O)(=O)C1	REAL250004852292	0	31	0.0	-17.61	284.25	0.70	-16.91
CC1CN(C(=O)CN2CCC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852293	0	38	0.0	-13.82	305.58	3.24	-10.58
CC1CN(C(=O)CN(C)C2=CC=CC=C2)S(=O)(=O)C1	REAL250004852294	0	37	0.0	-14.47	303.08	4.24	-10.23
CSC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=N1	REAL250004852295	0	32	0.0	-14.22	278.86	2.54	-11.68
CCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1CC	REAL250004852296	0	41	0.0	-15.19	317.63	5.64	-9.55
CC1=CC(CCC(=O)N2CC(C)CS2(=O)=O)=CC(C)=C1	REAL250004852297	0	41	0.0	-13.09	336.77	6.16	-6.93
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(=O)N1	REAL250004852298	0	32	0.0	-21.36	278.33	0.71	-20.65
CCCC(CCC)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852299	0	43	0.0	-10.92	324.56	5.16	-5.76
CC1CN(C(=O)CCCC(F)(F)F)S(=O)(=O)C1	REAL250004852300	0	31	0.0	-13.12	272.15	3.03	-10.09
CCCC(=CC(=O)N1CC(C)CS1(=O)=O)CCC	REAL250004852301	0	41	0.0	-12.54	325.07	5.36	-7.18
CC1CN(C(=O)C2=CC3=NC=CN=C3C=C2)S(=O)(=O)C1	REAL250004852302	0	33	0.0	-19.38	279.57	1.71	-17.67
CC1CN(C(=O)C2CCC(=O)CC2C)S(=O)(=O)C1	REAL250004852303	0	37	0.0	-13.22	292.46	3.08	-10.14
CC1CN(C(=O)C2=CC=C3N=S=NC3=C2)S(=O)(=O)C1	REAL250004852304	0	30	0.0	-17.35	265.23	1.39	-15.96
CC1CN(C(=O)C=C2CCSCC2)S(=O)(=O)C1	REAL250004852305	0	34	0.0	-12.39	281.66	3.79	-8.60
CSC(C)CCC(=O)N1CC(C)CS1(=O)=O	REAL250004852306	0	35	0.0	-12.98	293.50	3.63	-9.35
COC1=C(C)C=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004852307	0	39	0.0	-15.21	314.26	4.00	-11.21
CC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=N1	REAL250004852308	0	33	0.0	-15.16	275.71	1.77	-13.39
CC1=NC(C)=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852309	0	31	0.0	-15.87	261.90	0.32	-15.55
CC1CN(C(=O)CN2N=CN(C)C2=O)S(=O)(=O)C1	REAL250004852310	0	32	0.0	-24.84	281.17	2.45	-22.39
CC1=CC=CC(C)=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004852311	0	38	0.0	-13.51	305.11	5.11	-8.40
CC1CN(C(=O)CC2=CC=CC=C2CC#N)S(=O)(=O)C1	REAL250004852312	0	36	0.0	-16.74	309.11	4.90	-11.84
CCC1=NN(C)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852313	0	35	0.0	-27.47	287.23	2.52	-24.95
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=NN1C(C)C	REAL250004852314	0	38	0.0	-17.32	305.06	3.01	-14.31
CC1=CC(C=CC(=O)N2CC(C)CS2(=O)=O)=CC(C)=C1	REAL250004852315	0	39	0.0	-14.72	325.06	5.84	-8.88
COCC(=O)N(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852316	0	36	0.0	-21.69	301.91	1.31	-20.38
CC1CN(C(=O)CCC2=CC=CN=C2)S(=O)(=O)C1	REAL250004852317	0	34	0.0	-14.16	287.30	3.10	-11.06
CC1CN(C(=O)C2=CC3=CC=CN=C3C=C2)S(=O)(=O)C1	REAL250004852318	0	34	0.0	-24.19	283.45	3.76	-20.43
COC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1F	REAL250004852319	0	33	0.0	-19.07	281.75	2.62	-16.45
CC1CN(C(=O)C2CCCC(C)(C)C2)S(=O)(=O)C1	REAL250004852320	0	41	0.0	-22.58	308.76	4.27	-18.31
CC1CN(C(=O)C2=CN3C(=O)NN=C3C=C2)S(=O)(=O)C1	REAL250004852321	0	32	0.0	-30.33	274.24	1.78	-28.55
CC1CN(C(=O)CCC2=CN=CC(F)=C2)S(=O)(=O)C1	REAL250004852322	0	34	0.0	-13.43	295.21	3.13	-10.30
CC1CN(C(=O)C2CCC3CCCCC3C2)S(=O)(=O)C1	REAL250004852323	0	45	0.0	-11.22	332.43	5.91	-5.31
CC1CN(C(=O)C2=CC=C(Cl)C(F)=C2)S(=O)(=O)C1	REAL250004852324	0	29	0.0	-14.52	263.24	3.64	-10.88
CC1CN(C(=O)C2=CC3=CN=CN3C=C2)S(=O)(=O)C1	REAL250004852325	0	32	0.0	-17.88	279.35	4.64	-13.24
CC1CN(C(=O)C2=CC3=C[NH+]=CN3C=C2)S(=O)(=O)C1	REAL250004852325	1	33	1.0	-43.04	282.26	5.13	-37.91
COC(=O)N[C@@H](C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852326	0	33	0.0	-20.30	281.72	-0.66	-20.96
CC1CN(C(=O)CCCSC(C)(C)C)S(=O)(=O)C1	REAL250004852327	0	41	0.0	-12.72	333.59	5.08	-7.64
CC1CN(C(=O)C2=CN=CC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852328	0	34	0.0	-19.57	285.66	3.67	-15.90
CC(C(=O)N1CC(C)CS1(=O)=O)=C1CCCC1	REAL250004852329	0	36	0.0	-12.78	288.80	4.13	-8.65
CC1CN(C(=O)CCC2=CC=NC=C2)S(=O)(=O)C1	REAL250004852330	0	34	0.0	-13.85	287.30	3.11	-10.74
CC1CN(C(=O)CCC2=CC=CC=N2)S(=O)(=O)C1	REAL250004852331	0	34	0.0	-15.17	286.62	3.11	-12.06
CC1=CC=C2OC(C(=O)N3CC(C)CS3(=O)=O)=CC2=N1	REAL250004852332	0	34	0.0	-19.12	291.67	3.70	-15.42
C=C(C)C(CC(=O)N1CC(C)CS1(=O)=O)OCC	REAL250004852333	0	39	0.0	-12.82	318.94	3.85	-8.97
CCC(CC)C(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852334	0	40	0.0	-11.05	294.91	4.05	-7.00
CC1=C(CCC(=O)N2CC(C)CS2(=O)=O)C=NN1C	REAL250004852335	0	38	0.0	-15.98	313.58	3.10	-12.88
COC1CCC(CC(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004852336	0	42	0.0	-12.59	322.76	3.45	-9.14
CC1CN(C(=O)C2CCOC(C)C2)S(=O)(=O)C1	REAL250004852337	0	36	0.0	-22.70	276.66	2.11	-20.59
CC1=C(C=CC(=O)N2CC(C)CS2(=O)=O)C=NN1C	REAL250004852338	0	36	0.0	-18.94	303.92	2.80	-16.14
CC1CN(C(=O)C2=CN=C3C(=C2)N=CN3C)S(=O)(=O)C1	REAL250004852339	0	34	0.0	-22.56	283.95	3.60	-18.96
CCC1=CC=C(C=CC(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852340	0	36	0.0	-17.23	308.13	4.32	-12.91
CC1CN(C(=O)C2=CC=[N+]([O-])C=C2)S(=O)(=O)C1	REAL250004852341	0	29	0.0	-32.45	250.13	1.76	-30.69
CC1CN(C(=O)C2=CC=NC(N(C)C)=C2)S(=O)(=O)C1	REAL250004852342	0	36	0.0	-15.26	292.18	3.06	-12.20
CC1CN(C(=O)C2=CC=C3N=CNC3=N2)S(=O)(=O)C1	REAL250004852343	0	31	0.0	-19.41	266.03	3.34	-16.07
CC1CN(C(=O)C2=CC=C3N=CN=C3N2)S(=O)(=O)C1	REAL250004852343	1	31	0.0	-18.99	272.53	2.04	-16.95
CC1CN(C(=O)C2=CC3=NNN=C3N=C2)S(=O)(=O)C1	REAL250004852344	0	30	0.0	-17.19	255.59	-0.36	-17.55
CC(C)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852345	0	35	0.0	-13.85	294.53	4.77	-9.08
COC(=O)C1=CN=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852346	0	34	0.0	-16.76	293.15	2.16	-14.60
CC1CN(C(=O)CCC(=O)C2=CC=CN=C2)S(=O)(=O)C1	REAL250004852347	0	36	0.0	-16.66	309.19	2.90	-13.76
CC1CN(C(=O)C2=CC=C(N(C)C)C=N2)S(=O)(=O)C1	REAL250004852348	0	36	0.0	-17.12	291.59	3.05	-14.07
CC1=NC(C)=C(C(=O)N2CC(C)CS2(=O)=O)N=C1C	REAL250004852349	0	36	0.0	-15.66	289.55	2.53	-13.13
CC1CN(C(=O)C2CC23CCOC3)S(=O)(=O)C1	REAL250004852350	0	34	0.0	-13.50	278.88	1.61	-11.89
CC1CN(C(=O)C2=C3SC=CC3=CC=C2)S(=O)(=O)C1	REAL250004852351	0	32	0.0	-28.21	276.91	4.71	-23.50
CC1CN(C(=O)CC2=CC=CC([N+](=O)[O-])=C2)S(=O)(=O)C1	REAL250004852352	0	34	0.0	-17.03	300.79	4.70	-12.33
CCC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852353	0	38	0.0	-13.46	315.43	5.47	-7.99
CC1=C(C(=O)N2CC(C)CS2(=O)=O)OC(C2CC2)=N1	REAL250004852354	0	35	0.0	-16.09	293.17	2.03	-14.06
CC1CN(C(=O)CC2=CC=C3COCC3=C2)S(=O)(=O)C1	REAL250004852355	0	37	0.0	-14.68	308.54	3.33	-11.35
CC(CCC(C)(C)C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852356	0	43	0.0	-11.42	325.32	4.79	-6.63
CC1CN(C(=O)C2=CC=C3N=NN(C)C3=C2)S(=O)(=O)C1	REAL250004852357	0	34	0.0	-16.51	286.50	1.84	-14.67
CC1CN(C(=O)CC2CCOC(C)(C)C2)S(=O)(=O)C1	REAL250004852358	0	42	0.0	-12.25	318.25	3.07	-9.18
CC1CN(C(=O)CNC(=O)C2=CC=CO2)S(=O)(=O)C1	REAL250004852359	0	33	0.0	-17.14	289.60	-0.15	-17.29
CC1CN(C(=O)CN2CCOCC2)S(=O)(=O)C1	REAL250004852360	0	35	0.0	-13.46	279.08	-1.01	-14.47
CCC(C(=O)N1CC(C)CS1(=O)=O)[NH+](CC)CC	REAL250004852361	0	43	1.0	-30.35	307.67	4.17	-26.18
CCC(C(=O)N1CC(C)CS1(=O)=O)N(CC)CC	REAL250004852361	1	42	0.0	-10.73	310.14	2.46	-8.27
CC1CN(C(=O)C2=COC(C(N)=O)=C2)S(=O)(=O)C1	REAL250004852362	0	30	0.0	-20.73	261.41	-1.96	-22.69
CC1CN(C(=O)C2CC3(CC(C#N)C3)C2)S(=O)(=O)C1	REAL250004852363	0	37	0.0	-18.34	305.20	4.51	-13.83
CCC1CC(CC(=O)N2CC(C)CS2(=O)=O)CCO1	REAL250004852364	0	42	0.0	-11.82	323.91	3.55	-8.27
CC1CN(C(=O)C2=CC=C3C=CNC3=N2)S(=O)(=O)C1	REAL250004852365	0	32	0.0	-18.58	271.43	3.63	-14.95
CC1CN(C(=O)C2=CC(=O)NC(Cl)=C2)S(=O)(=O)C1	REAL250004852366	0	29	0.0	-16.27	273.97	0.52	-15.75
CC1=NSC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852367	0	28	0.0	-12.20	247.78	1.50	-10.70
COC(=O)C1=NOC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852368	0	31	0.0	-15.23	278.76	2.05	-13.18
CCC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1C	REAL250004852369	0	35	0.0	-19.12	291.00	2.86	-16.26
CC1CN(C(=O)C2=CC3=NC=CN=C3N=C2)S(=O)(=O)C1	REAL250004852370	0	32	0.0	-27.48	273.91	0.55	-26.93
CC1CN(C(=O)C2COCCN2C)S(=O)(=O)C1	REAL250004852371	0	35	0.0	-14.16	275.21	-1.29	-15.45
CC1CN(C(=O)C2=CC=CN3C(=O)NN=C23)S(=O)(=O)C1	REAL250004852372	0	32	0.0	-20.33	284.47	1.52	-18.81
C#CCCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852373	0	36	0.0	-13.20	302.80	4.72	-8.48
CC1CN(C(=O)C2CC(C)CC(C)C2)S(=O)(=O)C1	REAL250004852374	0	41	0.0	-21.27	316.26	5.22	-16.05
CC1CN(C(=O)C2CCC(C)(C)C2)S(=O)(=O)C1	REAL250004852375	0	38	0.0	-21.65	296.53	4.26	-17.39
CCCN1C=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852376	0	35	0.0	-15.12	287.99	2.52	-12.60
C[C@H](C(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004852377	0	35	0.0	-12.44	284.08	4.59	-7.85
C[C@@H](C(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004852378	0	35	0.0	-23.30	287.64	4.72	-18.58
CCC1CC(C(=O)N2CC(C)CS2(=O)=O)CCO1	REAL250004852379	0	39	0.0	-22.63	297.42	2.93	-19.70
CC(C)CN1C=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852380	0	38	0.0	-14.61	307.59	3.27	-11.34
CC(C)OCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852381	0	38	0.0	-13.22	309.85	2.60	-10.62
CC1=NN(C(C)(C)C)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852382	0	41	0.0	-15.23	326.42	3.59	-11.64
CC(C)OC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)N=C1	REAL250004852383	0	37	0.0	-13.11	308.62	1.19	-11.92
CC1CN(C(=O)C2=NN3CCCOC3=C2)S(=O)(=O)C1	REAL250004852384	0	34	0.0	-18.76	281.65	0.78	-17.98
CC1CN(C(=O)C2CC3=CC=CC=C3C2)S(=O)(=O)C1	REAL250004852385	0	36	0.0	-21.84	294.72	5.54	-16.30
COC1(CC(=O)N2CC(C)CS2(=O)=O)CCC1	REAL250004852386	0	36	0.0	-13.31	285.88	3.07	-10.24
CC1CN(C(=O)C2CCCOC2C)S(=O)(=O)C1	REAL250004852387	0	36	0.0	-25.48	278.78	2.99	-22.49
CC(=O)C(C)(C)CCC(=O)N1CC(C)CS1(=O)=O	REAL250004852388	0	39	0.0	-17.25	307.00	3.31	-13.94
CC1=CSC(C(=O)N2CC(C)CS2(=O)=O)=C1Cl	REAL250004852389	0	29	0.0	-13.65	265.28	3.73	-9.92
CC1CN(C(=O)C2=CC=C(C3CCC3)C=C2)S(=O)(=O)C1	REAL250004852390	0	39	0.0	-23.39	308.44	5.69	-17.70
CC1CN(C(=O)CCC2=CC=CC=N2)S(=O)(=O)C1	REAL250004852391	0	34	0.0	-15.17	286.62	3.11	-12.06
CC1CN(C(=O)C2=CC(Cl)=CS2)S(=O)(=O)C1	REAL250004852392	0	26	0.0	-11.94	248.57	3.11	-8.83
CC1CN(C(=O)CCC2=CC=NC=N2)S(=O)(=O)C1	REAL250004852393	0	33	0.0	-15.38	281.59	2.91	-12.47
CC1=CN2C=CN=C(C(=O)N3CC(C)CS3(=O)=O)C2=N1	REAL250004852394	0	34	0.0	-23.90	288.26	4.01	-19.89
CC1CN(C(=O)C2=CSC(Cl)=C2)S(=O)(=O)C1	REAL250004852395	0	26	0.0	-12.43	248.38	2.81	-9.62
CC1CN(C(=O)CCCCC2=NNN=C2)S(=O)(=O)C1	REAL250004852396	0	37	0.0	-15.59	310.72	1.46	-14.13
CC1CN(C(=O)CCCCC2=CNN=N2)S(=O)(=O)C1	REAL250004852396	1	37	0.0	-19.42	310.81	1.54	-17.88
COC1CCC(C(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004852397	0	39	0.0	-25.90	295.81	2.46	-23.44
CCN1C=C(CC(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852398	0	35	0.0	-16.61	296.92	2.69	-13.92
CC(C)N1C=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852399	0	35	0.0	-17.54	285.01	2.28	-15.26
CC1CN(C(=O)C2CCCC(C(N)=O)C2)S(=O)(=O)C1	REAL250004852400	0	39	0.0	-33.31	310.19	0.41	-32.90
CCC1=CC=CC=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004852401	0	38	0.0	-13.15	306.69	5.20	-7.95
CC1CN(C(=O)C2=NOC3=C2CCCCC3)S(=O)(=O)C1	REAL250004852402	0	38	0.0	-17.80	297.55	4.31	-13.49
CC(=O)[C@@H]1C[C@H](C(=O)N2CC(C)CS2(=O)=O)C1(C)C	REAL250004852403	0	40	0.0	-14.94	307.39	4.02	-10.92
CC1CN(C(=O)C=CC2=CC=CN2)S(=O)(=O)C1	REAL250004852404	0	31	0.0	-15.29	267.21	2.42	-12.87
CC1CN(C(=O)C2=CC3=CC=CC(F)=C3O2)S(=O)(=O)C1	REAL250004852405	0	32	0.0	-21.14	281.63	4.97	-16.17
CC(=O)N1CC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852406	0	33	0.0	-16.64	275.59	0.98	-15.66
COCCN1N=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852407	0	36	0.0	-14.30	295.22	0.87	-13.43
CC[C@H]1CC[C@H](C(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004852408	0	41	0.0	-22.46	313.89	4.63	-17.83
CC(C)C1(C)CC1C(=O)N1CC(C)CS1(=O)=O	REAL250004852409	0	38	0.0	-11.68	293.40	4.27	-7.41
COCCN1C=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852410	0	36	0.0	-18.67	304.62	1.55	-17.12
COC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1C	REAL250004852411	0	33	0.0	-19.02	273.21	-0.02	-19.04
CCN1N=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852412	0	32	0.0	-14.97	261.67	1.84	-13.13
CC1CN(C(=O)C2=CC([N+](=O)[O-])=NN2C)S(=O)(=O)C1	REAL250004852413	0	31	0.0	-16.83	270.36	2.67	-14.16
CC1CN(C(=O)C2=CCCCCC2)S(=O)(=O)C1	REAL250004852414	0	36	0.0	-12.80	282.74	3.98	-8.82
CC1CN(C(=O)CCN2C=CN=N2)S(=O)(=O)C1	REAL250004852415	0	31	0.0	-18.48	267.22	0.83	-17.65
CCCCN1C=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=N1	REAL250004852416	0	41	0.0	-27.26	330.03	4.18	-23.08
CC1CN(C(=O)C2=C3C=CC=CC3=NN2C)S(=O)(=O)C1	REAL250004852417	0	35	0.0	-18.63	299.60	3.11	-15.52
CC1CN(C(=O)C2CCN(C)C2=O)S(=O)(=O)C1	REAL250004852418	0	33	0.0	-19.92	275.10	0.83	-19.09
CC1CN(C(=O)C2CCCC2(C)C)S(=O)(=O)C1	REAL250004852419	0	38	0.0	-11.00	283.87	3.95	-7.05
CC(=O)CC(C)(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852420	0	39	0.0	-15.42	299.63	3.57	-11.85
CC1CN(C(=O)C2=C3C=NC=CN3N=C2)S(=O)(=O)C1	REAL250004852421	0	31	0.0	-18.52	262.38	1.07	-17.45
CC1=C(C(=O)N2CC(C)CS2(=O)=O)OC(CC2CC2)=N1	REAL250004852422	0	38	0.0	-15.42	315.04	2.62	-12.80
CCOC1CC(CC(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852423	0	39	0.0	-13.84	315.59	3.06	-10.78
CC1CN(C(=O)C2=NNC3=C2CCCCC3)S(=O)(=O)C1	REAL250004852424	0	39	0.0	-17.01	300.01	3.22	-13.79
COC1=NC=C(C=CC(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852425	0	35	0.0	-16.70	304.15	-0.76	-17.46
COCC1=CC=CC(CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852426	0	39	0.0	-14.84	327.64	3.75	-11.09
CC1CN(C(=O)CCC2=CC=NN2C)S(=O)(=O)C1	REAL250004852427	0	35	0.0	-15.22	292.72	2.42	-12.80
CCC1=NC(C(=O)N2CC(C)CS2(=O)=O)=CO1	REAL250004852428	0	31	0.0	-15.94	265.22	0.90	-15.04
CCOC1=NC(C(=O)N2CC(C)CS2(=O)=O)=CO1	REAL250004852429	0	32	0.0	-17.50	276.47	-0.14	-17.64
C[C@H](OCC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852430	0	39	0.0	-15.40	320.86	5.18	-10.22
CC1CN(C(=O)C2=CC(=O)NC(C3CC3)=C2)S(=O)(=O)C1	REAL250004852431	0	36	0.0	-19.74	306.87	2.36	-17.38
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(Cl)=N1	REAL250004852432	0	31	0.0	-15.10	273.87	2.42	-12.68
CC1CN(C(=O)CC2C=CCCC2)S(=O)(=O)C1	REAL250004852433	0	36	0.0	-11.86	283.12	4.25	-7.61
CCCCCCN(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852434	0	45	0.0	-11.93	348.49	3.27	-8.66
CCCCCC[N@H+](C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852434	1	46	1.0	-36.10	351.87	5.50	-30.60
CCCCCC[N@@H+](C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852434	1	46	1.0	-36.11	351.87	5.50	-30.61
CC1CN(C(=O)CC2CCCC2C)S(=O)(=O)C1	REAL250004852435	0	38	0.0	-11.43	290.12	4.09	-7.34
CC1CN(C(=O)CCC(=O)C2=CC=CC=N2)S(=O)(=O)C1	REAL250004852436	0	36	0.0	-16.73	309.13	3.07	-13.66
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=C1	REAL250004852437	0	35	0.0	-24.22	288.45	4.37	-19.85
CCOC1=CN=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852438	0	34	0.0	-13.45	289.10	0.12	-13.33
CC1CN(C(=O)C2=CC=C(C#N)C(Cl)=C2)S(=O)(=O)C1	REAL250004852439	0	30	0.0	-26.55	278.55	4.19	-22.36
CCC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CN(C)C1=O	REAL250004852440	0	38	0.0	-25.35	309.63	3.32	-22.03
CC1CN(C(=O)CC2CC2(Cl)Cl)S(=O)(=O)C1	REAL250004852441	0	29	0.0	-12.95	274.93	3.61	-9.34
CC1=CC(C)=NC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852442	0	34	0.0	-16.52	283.60	3.89	-12.63
CC1CN(C(=O)C2=CC3=C(C=N2)CCCC3)S(=O)(=O)C1	REAL250004852443	0	38	0.0	-15.52	303.03	5.04	-10.48
CC1=C(C#N)C=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852444	0	33	0.0	-14.41	282.57	4.13	-10.28
CC1CN(C(=O)C2CCCC(F)(F)C2)S(=O)(=O)C1	REAL250004852445	0	35	0.0	-13.09	281.97	3.66	-9.43
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C#N	REAL250004852446	0	33	0.0	-17.05	280.67	3.97	-13.08
CC1CN(C(=O)C2=C3N=NN(C)C3=NC=C2)S(=O)(=O)C1	REAL250004852447	0	33	0.0	-20.78	283.61	1.00	-19.78
CC1CN(C(=O)C2OC(C)CC2C)S(=O)(=O)C1	REAL250004852448	0	36	0.0	-14.30	277.35	3.14	-11.16
CC1CN(C(=O)COC2=CSC=C2)S(=O)(=O)C1	REAL250004852449	0	30	0.0	-15.07	272.29	2.94	-12.13
CC1CN(C(=O)C2CC2C2=CC=CC(F)=C2)S(=O)(=O)C1	REAL250004852450	0	36	0.0	-14.42	298.49	5.36	-9.06
CC1CN(C(=O)C2CC[NH+](C3CC3)CC2)S(=O)(=O)C1	REAL250004852451	0	42	1.0	-36.42	313.46	4.81	-31.61
CC1CN(C(=O)[C@H]2C[C@@H]2C(F)F)S(=O)(=O)C1	REAL250004852452	0	29	0.0	-14.87	257.10	2.74	-12.13
CC1CN(C(=O)CC2=CC=C(Cl)S2)S(=O)(=O)C1	REAL250004852453	0	29	0.0	-12.60	279.83	3.76	-8.84
CC1=C(Cl)C=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852454	0	32	0.0	-12.78	275.81	4.29	-8.49
CC1CN(C(=O)C2CCCOCC2)S(=O)(=O)C1	REAL250004852455	0	36	0.0	-11.96	274.93	2.11	-9.85
CC1=C(C)SC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852456	0	31	0.0	-17.59	267.37	1.94	-15.65
CC1CN(C(=O)C2CCCC3=NN(C)C=C32)S(=O)(=O)C1	REAL250004852457	0	39	0.0	-16.10	311.02	3.38	-12.72
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=C(C#N)O1	REAL250004852458	0	30	0.0	-13.62	261.85	2.55	-11.07
CC1CN(C(=O)CC2CCC(F)(F)C2)S(=O)(=O)C1	REAL250004852459	0	35	0.0	-13.41	288.89	3.87	-9.54
CC1CN(C(=O)CCCC2CCOCC2)S(=O)(=O)C1	REAL250004852460	0	42	0.0	-12.85	327.38	3.40	-9.45
CC1CN(C(=O)C2=CC=CC(C3CCC3)=C2)S(=O)(=O)C1	REAL250004852461	0	39	0.0	-15.58	306.39	5.66	-9.92
COC(C(=O)N1CC(C)CS1(=O)=O)C1=CN(C)N=C1	REAL250004852462	0	36	0.0	-15.70	293.75	1.91	-13.79
CC(=O)C1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1C	REAL250004852463	0	37	0.0	-14.86	293.62	4.42	-10.44
CC1CN(C(=O)C2=CC=NN2CC(F)F)S(=O)(=O)C1	REAL250004852464	0	32	0.0	-13.88	273.95	2.07	-11.81
CC1CN(C(=O)C2CCC(F)(F)C2)S(=O)(=O)C1	REAL250004852465	0	32	0.0	-11.45	261.23	3.11	-8.34
CC1=NC(CC(=O)N2CC(C)CS2(=O)=O)=C(C)S1	REAL250004852466	0	34	0.0	-16.30	296.51	2.44	-13.86
CC1=CSC(CCC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852467	0	34	0.0	-14.50	300.55	2.55	-11.95
CC1CN(C(=O)C2=CC3=CC=NC=C3N=C2)S(=O)(=O)C1	REAL250004852468	0	33	0.0	-15.27	276.18	1.73	-13.54
CCC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CO1	REAL250004852469	0	32	0.0	-14.42	265.09	2.90	-11.52
CC1C(C(=O)N2CC(C)CS2(=O)=O)C1C1=CC=CC=C1	REAL250004852470	0	39	0.0	-13.33	320.08	5.93	-7.40
CC1CN(C(=O)CC(C)(C)C(F)(F)F)S(=O)(=O)C1	REAL250004852471	0	34	0.0	-10.54	279.16	3.21	-7.33
CC1CN(C(=O)C2=NN(CC(F)F)C=C2)S(=O)(=O)C1	REAL250004852472	0	32	0.0	-18.60	283.91	2.78	-15.82
CC1CN(C(=O)C2=COC(C3CCC3)=N2)S(=O)(=O)C1	REAL250004852473	0	35	0.0	-15.96	289.90	2.20	-13.76
CC1CN(C(=O)CC2CCCOC2)S(=O)(=O)C1	REAL250004852474	0	36	0.0	-12.86	281.87	1.98	-10.88
CC1CN(C(=O)CCC2=CN=CC=N2)S(=O)(=O)C1	REAL250004852475	0	33	0.0	-15.65	282.94	1.20	-14.45
CC1CN(C(=O)C2CCC3=C(C2)N(C)N=C3)S(=O)(=O)C1	REAL250004852476	0	39	0.0	-15.13	310.90	3.30	-11.83
CC1CN(C(=O)[C@H]2C[C@@H]2C2=CC=CC(F)=C2)S(=O)(=O)C1	REAL250004852477	0	36	0.0	-13.59	306.01	5.41	-8.18
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CN1C	REAL250004852478	0	33	0.0	-17.90	264.64	3.31	-14.59
CC1=NC2=CC(C(=O)N3CC(C)CS3(=O)=O)=CC=C2O1	REAL250004852479	0	34	0.0	-29.43	286.23	0.75	-28.68
CC1=NC2=C(C(=O)N3CC(C)CS3(=O)=O)C=CC=C2O1	REAL250004852480	0	34	0.0	-35.22	285.64	1.25	-33.97
CC1CN(C(=O)C2CCOCC2C)S(=O)(=O)C1	REAL250004852481	0	36	0.0	-24.03	284.27	1.85	-22.18
CC1CN(C(=O)C2CC3CCCC(C3)C2)S(=O)(=O)C1	REAL250004852482	0	42	0.0	-11.75	306.41	4.94	-6.81
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NS1	REAL250004852483	0	28	0.0	-15.77	252.03	2.29	-13.48
CCC1=CN=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852484	0	34	0.0	-13.91	281.94	2.89	-11.02
CC1CN(C(=O)C2=CC=C(Cl)N=C2)S(=O)(=O)C1	REAL250004852485	0	28	0.0	-15.87	252.54	1.64	-14.23
CC1CN(C(=O)C2=CC=CC(N(C)C)=C2)S(=O)(=O)C1	REAL250004852486	0	37	0.0	-16.44	289.29	3.71	-12.73
CC1CN(C(=O)C2=COC(C3CC3)=N2)S(=O)(=O)C1	REAL250004852487	0	32	0.0	-17.22	276.27	1.59	-15.63
CC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852488	0	31	0.0	-14.06	272.28	2.95	-11.11
CC1CN(C(=O)C2CC(=O)C3=CC=CC=C32)S(=O)(=O)C1	REAL250004852489	0	35	0.0	-15.15	289.94	4.29	-10.86
CC1=CC(=O)N(CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852490	0	35	0.0	-23.16	298.19	3.27	-19.89
CC1CN(C(=O)C2CCC(=O)C3=CC=CN32)S(=O)(=O)C1	REAL250004852491	0	36	0.0	-15.95	298.06	3.39	-12.56
CC1CN(C(=O)CCOCC(F)F)S(=O)(=O)C1	REAL250004852492	0	32	0.0	-16.17	279.56	1.45	-14.72
CC1CN(C(=O)C(F)CC2CCCCC2)S(=O)(=O)C1	REAL250004852493	0	41	0.0	-12.11	316.82	5.00	-7.11
CC1CN(C(=O)CC2CCC(=O)C2C)S(=O)(=O)C1	REAL250004852494	0	37	0.0	-13.42	294.41	3.23	-10.19
COC1CCCC(CC(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852495	0	42	0.0	-11.82	323.34	3.34	-8.48
CC1CN(C(=O)C2CC3=CC=C(F)C=C32)S(=O)(=O)C1	REAL250004852496	0	33	0.0	-13.82	282.60	4.62	-9.20
CC1CN(C(=O)CC2OCCCO2)S(=O)(=O)C1	REAL250004852497	0	34	0.0	-14.65	276.38	1.50	-13.15
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=N1	REAL250004852498	0	31	0.0	-14.12	258.71	2.08	-12.04
CC1CN(C(=O)C2=CN(C(C)(C)C)N=N2)S(=O)(=O)C1	REAL250004852499	0	37	0.0	-19.14	303.97	2.22	-16.92
CC1CN(C(=O)COC2CCC(C)CC2)S(=O)(=O)C1	REAL250004852500	0	42	0.0	-14.11	326.27	4.81	-9.30
CC1CN(C(=O)C2=C(C#N)N(C)N=C2)S(=O)(=O)C1	REAL250004852501	0	30	0.0	-14.90	265.62	1.13	-13.77
CC1CN(C(=O)C=CC2=CN(C)C=C2)S(=O)(=O)C1	REAL250004852502	0	34	0.0	-18.00	289.15	4.31	-13.69
CC1CN(C(=O)CCC(=O)C2=CN(C)N=C2)S(=O)(=O)C1	REAL250004852503	0	37	0.0	-18.48	319.19	2.53	-15.95
CCC(C)C(OC)C(=O)N1CC(C)CS1(=O)=O	REAL250004852504	0	38	0.0	-13.25	291.13	3.08	-10.17
CC1CN(C(=O)CC2=CC=C(C(N)=O)C=C2)S(=O)(=O)C1	REAL250004852505	0	36	0.0	-19.02	307.09	0.82	-18.20
CC1CN(C(=O)CCC(=O)OC(C)(C)C)S(=O)(=O)C1	REAL250004852506	0	40	0.0	-14.04	321.40	3.91	-10.13
COC1=CN=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852507	0	31	0.0	-12.83	260.11	-0.09	-12.92
CC1CN(C(=O)C2=C(Cl)OC=C2)S(=O)(=O)C1	REAL250004852508	0	26	0.0	-24.49	240.57	2.07	-22.42
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(Cl)=C1	REAL250004852509	0	32	0.0	-14.39	281.29	4.37	-10.02
COC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)N=C1	REAL250004852510	0	35	0.0	-16.87	295.58	1.68	-15.19
CC1CN(C(=O)C2=CC=CC(C[NH+](C)C)=C2)S(=O)(=O)C1	REAL250004852511	0	41	1.0	-47.06	318.33	5.03	-42.03
CC1CN(C(=O)C2=CC=C3OC(=O)NC3=C2)S(=O)(=O)C1	REAL250004852512	0	32	0.0	-27.43	274.13	0.89	-26.54
CC1CN(C(=O)C2=C(CC(N)=O)OC=C2)S(=O)(=O)C1	REAL250004852513	0	33	0.0	-22.64	282.42	-1.05	-23.69
CC1CN(C(=O)C2=C3CCCC3=CO2)S(=O)(=O)C1	REAL250004852514	0	33	0.0	-17.21	273.70	4.42	-12.79
CC1CN(C(=O)C2=C3CCOCC3=CO2)S(=O)(=O)C1	REAL250004852515	0	34	0.0	-16.68	279.08	2.34	-14.34
CCC1OCCC1C(=O)N1CC(C)CS1(=O)=O	REAL250004852516	0	36	0.0	-12.50	280.81	1.80	-10.70
CC1=CN=C(COCC(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852517	0	35	0.0	-20.02	304.44	0.00	-20.02
COCC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852518	0	32	0.0	-15.14	282.42	0.48	-14.66
CC1CN(C(=O)C2CCC(=O)N2C)S(=O)(=O)C1	REAL250004852519	0	33	0.0	-16.49	272.15	1.47	-15.02
CC1=C(C(=O)N2CC(C)CS2(=O)=O)N=C(C(C)C)O1	REAL250004852520	0	37	0.0	-15.89	304.03	2.33	-13.56
CC1CN(C(=O)CCCCC(C)(C)C)S(=O)(=O)C1	REAL250004852521	0	43	0.0	-11.30	330.75	5.11	-6.19
CC1CN(C(=O)CCCOC(C)(C)C)S(=O)(=O)C1	REAL250004852522	0	41	0.0	-12.94	322.35	3.04	-9.90
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004852523	0	29	0.0	-13.89	254.39	3.04	-10.85
CC1CN(C(=O)C2CCCC3CCCCC32)S(=O)(=O)C1	REAL250004852524	0	45	0.0	-10.41	320.66	5.71	-4.70
CC1=COC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004852525	0	32	0.0	-15.57	265.24	3.56	-12.01
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S(=O)(=O)C1	REAL250004852526	0	36	0.0	-13.76	300.05	5.36	-8.40
CC1CN(C(=O)C2=C(Cl)C=CS2)S(=O)(=O)C1	REAL250004852527	0	26	0.0	-24.09	248.57	3.03	-21.06
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=C(C(C)C)O1	REAL250004852528	0	38	0.0	-14.99	305.24	4.28	-10.71
CC1CN(C(=O)CC2=COC3=CC=CC=C23)S(=O)(=O)C1	REAL250004852529	0	35	0.0	-16.70	300.47	4.39	-12.31
CC1CN(C(=O)COCC2=CC=NN2C)S(=O)(=O)C1	REAL250004852530	0	36	0.0	-18.81	307.86	2.16	-16.65
CC1=NC(Cl)=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852531	0	31	0.0	-12.77	275.24	2.43	-10.34
CCCC1=NC(C(=O)N2CC(C)CS2(=O)=O)=CO1	REAL250004852532	0	34	0.0	-15.65	286.73	1.66	-13.99
CC1CN(C(=O)C2=COC(CC3CC3)=N2)S(=O)(=O)C1	REAL250004852533	0	35	0.0	-15.56	296.84	2.44	-13.12
CC1CN(C(=O)C2=CN3C=[NH+]C=C3C=C2)S(=O)(=O)C1	REAL250004852534	0	33	1.0	-40.09	282.12	5.13	-34.96
CC1CN(C(=O)C2=CN3C=NC=C3C=C2)S(=O)(=O)C1	REAL250004852534	1	32	0.0	-16.22	278.71	4.62	-11.60
CC1CN(C(=O)C2=CC=NC3=CC=NC=C32)S(=O)(=O)C1	REAL250004852535	0	33	0.0	-16.19	279.93	1.79	-14.40
COCC1=C(C(=O)N2CC(C)CS2(=O)=O)SC=N1	REAL250004852536	0	32	0.0	-15.55	277.48	0.39	-15.16
CC1CN(C(=O)C2=CC=C3C=CCCC3=C2)S(=O)(=O)C1	REAL250004852537	0	37	0.0	-14.82	299.44	5.63	-9.19
COCC1=NN(C)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852538	0	36	0.0	-17.80	296.68	0.53	-17.27
CC1CN(C(=O)C2=NN(C)C(Cl)=C2)S(=O)(=O)C1	REAL250004852539	0	29	0.0	-15.81	265.63	1.99	-13.82
CC1CN(C(=O)C2=CC3=CC=NC=C3S2)S(=O)(=O)C1	REAL250004852540	0	31	0.0	-21.66	276.83	2.94	-18.72
CC1CN(C(=O)C=CC2(C)CCOCC2)S(=O)(=O)C1	REAL250004852541	0	40	0.0	-13.71	310.03	2.69	-11.02
CC1CN(C(=O)C2=CN=C3CCCCN23)S(=O)(=O)C1	REAL250004852542	0	36	0.0	-18.99	282.58	3.17	-15.82
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NC=C1C(N)=O	REAL250004852543	0	35	0.0	-16.85	291.45	0.12	-16.73
CC1CN(C(=O)C2=CC=CC3=C2OC(C)C3)S(=O)(=O)C1	REAL250004852544	0	37	0.0	-19.01	303.50	3.88	-15.13
CC1CN(C(=O)C2=CN(CC3CC3)N=N2)S(=O)(=O)C1	REAL250004852545	0	35	0.0	-20.75	297.79	2.62	-18.13
CC1CN(C(=O)C2=CC3=CC=CN=C3S2)S(=O)(=O)C1	REAL250004852546	0	31	0.0	-19.11	273.32	3.14	-15.97
CC1CN(C(=O)C2=CC3=CC=NC=C3C=C2)S(=O)(=O)C1	REAL250004852547	0	34	0.0	-17.07	281.82	3.56	-13.51
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C2=C1CCC2	REAL250004852548	0	39	0.0	-24.26	304.76	5.54	-18.72
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CS1	REAL250004852549	0	29	0.0	-13.93	255.31	2.95	-10.98
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1C(C)C	REAL250004852550	0	38	0.0	-18.23	309.57	3.77	-14.46
CC1CN(C(=O)CCC2=NN(C)N=C2)S(=O)(=O)C1	REAL250004852551	0	34	0.0	-16.26	289.28	1.05	-15.21
CCC(CC(F)(F)F)C(=O)N1CC(C)CS1(=O)=O	REAL250004852552	0	34	0.0	-11.21	282.67	3.25	-7.96
CC1CN(C(=O)CC2CCC3CC32)S(=O)(=O)C1	REAL250004852553	0	36	0.0	-11.27	284.42	4.47	-6.80
CC1=CC=C(F)C(CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852554	0	35	0.0	-15.38	299.40	4.74	-10.64
CC1=CN=CC(CCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852555	0	37	0.0	-14.32	310.24	3.70	-10.62
CC1CN(C(=O)CCC2=CN=CN=C2)S(=O)(=O)C1	REAL250004852556	0	33	0.0	-14.24	282.06	2.89	-11.35
CC1=C(C(=O)N2CC(C)CS2(=O)=O)OC(C(C)C)=N1	REAL250004852557	0	37	0.0	-15.40	304.20	1.69	-13.71
CC(C)CC(CC(C)C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852558	0	46	0.0	-10.17	332.72	5.48	-4.69
CC1CN(C(=O)CCCC(=O)C2CC2)S(=O)(=O)C1	REAL250004852559	0	37	0.0	-17.49	309.85	4.11	-13.38
CC1CN(C(=O)C2CC23CCSCC3)S(=O)(=O)C1	REAL250004852560	0	37	0.0	-12.00	299.24	4.53	-7.47
CC1=NC2=CC=NN2C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852561	0	34	0.0	-17.79	293.48	2.59	-15.20
CC1CN(C(=O)CSC(F)F)S(=O)(=O)C1	REAL250004852562	0	26	0.0	-13.83	247.20	1.95	-11.88
CC(=O)C1=CN(CC(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004852563	0	33	0.0	-18.25	291.04	0.57	-17.68
CC(C)C[C@@H]1C[C@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004852564	0	38	0.0	-12.09	303.91	4.52	-7.57
CC1CN(C(=O)CCC2CCC(=O)N2)S(=O)(=O)C1	REAL250004852565	0	36	0.0	-18.23	296.27	0.52	-17.71
CC1CN(C(=O)C2CCC(C)C(C)C2)S(=O)(=O)C1	REAL250004852566	0	41	0.0	-21.94	301.39	4.55	-17.39
C=C[C@@H]1OCC[C@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004852567	0	34	0.0	-12.76	280.80	1.67	-11.09
COC1COCCC1CC(=O)N1CC(C)CS1(=O)=O	REAL250004852568	0	40	0.0	-12.86	315.12	0.99	-11.87
CCCC1CCCC1C(=O)N1CC(C)CS1(=O)=O	REAL250004852569	0	41	0.0	-11.00	308.71	5.08	-5.92
CC1CN(C(=O)C2=C(Cl)N(C)N=C2)S(=O)(=O)C1	REAL250004852570	0	29	0.0	-14.86	261.23	1.33	-13.53
CC1CN(C(=O)CCC(C)(C)[N+](=O)[O-])S(=O)(=O)C1	REAL250004852571	0	36	0.0	-14.69	294.06	3.12	-11.57
CC1CN(C(=O)CCCC(=O)C(C)(C)C)S(=O)(=O)C1	REAL250004852572	0	42	0.0	-17.02	334.59	4.39	-12.63
CC1CN(C(=O)C2=CSC(C#N)=C2)S(=O)(=O)C1	REAL250004852573	0	27	0.0	-12.76	253.51	2.80	-9.96
CC1CN(C(=O)C2=CC=CC3=C2CCCC3)S(=O)(=O)C1	REAL250004852574	0	39	0.0	-15.08	306.11	5.63	-9.45
COC(CC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852575	0	39	0.0	-13.33	317.46	5.04	-8.29
CC1CN(C(=O)C2=COC3=C2C(=O)CCC3)S(=O)(=O)C1	REAL250004852576	0	35	0.0	-23.25	288.50	4.28	-18.97
CCC1CCCC1C(=O)N1CC(C)CS1(=O)=O	REAL250004852577	0	38	0.0	-11.06	286.37	4.44	-6.62
CC1CN(C(=O)C=CC2CCOC2)S(=O)(=O)C1	REAL250004852578	0	34	0.0	-14.21	282.07	1.70	-12.51
CC1CN(C(=O)C2=NN3CCCC3=C2)S(=O)(=O)C1	REAL250004852579	0	33	0.0	-20.43	272.37	2.57	-17.86
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=C(C#N)N1	REAL250004852580	0	31	0.0	-16.06	265.85	1.96	-14.10
CC1CN(C(=O)C2=C3CCCN3N=C2)S(=O)(=O)C1	REAL250004852581	0	33	0.0	-24.55	271.12	2.02	-22.53
CC1CN(C(=O)CCC2=NN(C)C=C2)S(=O)(=O)C1	REAL250004852582	0	35	0.0	-17.17	295.28	2.58	-14.59
CCN1N=C(C)C(CC(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004852583	0	41	0.0	-17.17	336.28	3.69	-13.48
CC1=C(CC(=O)N2CC(C)CS2(=O)=O)C=NN1C	REAL250004852584	0	35	0.0	-17.03	292.37	2.30	-14.73
CC1=CC(C#N)=CN=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852585	0	32	0.0	-16.39	287.29	2.47	-13.92
CC1=CC(C=CC(=O)N2CC(C)CS2(=O)=O)=CC=C1F	REAL250004852586	0	36	0.0	-14.01	308.99	5.22	-8.79
COC1CCCC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852587	0	39	0.0	-12.70	304.56	2.58	-10.12
CCN1N=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852588	0	31	0.0	-15.70	265.34	0.89	-14.81
CNC(=O)NCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852589	0	34	0.0	-19.38	286.68	-1.92	-21.30
CC1CN(C(=O)C2=NC3=NC=CN=C3C=C2)S(=O)(=O)C1	REAL250004852590	0	32	0.0	-22.43	276.36	1.86	-20.57
CC1CN(C(=O)C2=NN(C(C)(C)C)C=N2)S(=O)(=O)C1	REAL250004852591	0	37	0.0	-21.32	304.19	4.50	-16.82
CC(C(=O)N1CC(C)CS1(=O)=O)C(C)(F)F	REAL250004852592	0	31	0.0	-15.01	258.17	2.47	-12.54
CCN1N=NC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852593	0	31	0.0	-16.36	256.77	0.38	-15.98
CC1=NC(C(C)C)=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852594	0	40	0.0	-14.23	317.70	3.85	-10.38
CC1=NC(C2CC2)=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852595	0	38	0.0	-14.48	308.13	4.04	-10.44
CC1CN(C(=O)C2=CC=C3C(=C2)N=CN3C)S(=O)(=O)C1	REAL250004852596	0	35	0.0	-32.52	290.66	4.72	-27.80
CCN1N=C(C)C(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852597	0	34	0.0	-16.65	285.05	1.41	-15.24
CC1CN(C(=O)CCN2C=NC=CC2=O)S(=O)(=O)C1	REAL250004852598	0	34	0.0	-20.86	292.73	2.83	-18.03
CC(=O)C1=CC(C(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004852599	0	31	0.0	-17.04	276.59	2.89	-14.15
CC1CN(C(=O)C(F)=C2CCCC2)S(=O)(=O)C1	REAL250004852600	0	33	0.0	-14.52	269.30	3.78	-10.74
CC1CN(C(=O)C2CC3CCC2CC3)S(=O)(=O)C1	REAL250004852601	0	39	0.0	-21.61	286.66	4.73	-16.88
CC1=CC2=C(C(=O)N3CC(C)CS3(=O)=O)C=NN2C=C1	REAL250004852602	0	35	0.0	-26.88	291.23	3.83	-23.05
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CN1C(C)C	REAL250004852603	0	39	0.0	-23.09	308.60	4.74	-18.35
CC1CN(C(=O)C(F)=CC2CCCCC2)S(=O)(=O)C1	REAL250004852604	0	39	0.0	-13.28	308.77	5.07	-8.21
CC1=CSC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852605	0	29	0.0	-13.53	253.33	3.27	-10.26
CC1CN(C(=O)CC2=CNC3=CN=CC=C23)S(=O)(=O)C1	REAL250004852606	0	35	0.0	-17.90	299.20	2.33	-15.57
CC1CN(C(=O)C2=NC=CC=C2Cl)S(=O)(=O)C1	REAL250004852607	0	28	0.0	-16.77	253.04	3.17	-13.60
CC1CN(C(=O)C2=C(C3CC3)OC=N2)S(=O)(=O)C1	REAL250004852608	0	32	0.0	-17.22	272.59	1.69	-15.53
CC1CN(C(=O)C2=C(F)C=CS2)S(=O)(=O)C1	REAL250004852609	0	26	0.0	-27.20	239.93	2.60	-24.60
COCC(C)C(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852610	0	38	0.0	-12.60	299.14	1.92	-10.68
CC1CN(C(=O)C2=C3OCCCN3N=C2)S(=O)(=O)C1	REAL250004852611	0	34	0.0	-20.08	277.90	0.25	-19.83
CC1=NC(C(=O)N2CC(C)CS2(=O)=O)=C(C)O1	REAL250004852612	0	31	0.0	-16.26	261.70	0.98	-15.28
CC1CN(C(=O)C2=CC(F)=CC=C2Cl)S(=O)(=O)C1	REAL250004852613	0	29	0.0	-14.27	267.60	3.80	-10.47
CC1CN(C(=O)CCN2N=CN(C)C2=O)S(=O)(=O)C1	REAL250004852614	0	35	0.0	-23.09	302.19	3.00	-20.09
CC1CN(C(=O)CCC2=NC=CC=N2)S(=O)(=O)C1	REAL250004852615	0	33	0.0	-16.64	282.39	2.08	-14.56
CC1CN(C(=O)C2=CC3=CN=CC=C3O2)S(=O)(=O)C1	REAL250004852616	0	31	0.0	-17.26	270.01	3.17	-14.09
CC1CN(C(=O)CCC2=CN=CS2)S(=O)(=O)C1	REAL250004852617	0	31	0.0	-13.78	278.71	2.07	-11.71
CC(C)N1C=C(C(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004852618	0	34	0.0	-19.91	285.24	1.58	-18.33
CC1CN(C(=O)CC(C)(C)C2CC2)S(=O)(=O)C1	REAL250004852619	0	38	0.0	-10.61	287.93	4.22	-6.39
CC1CN(C(=O)CN2CCCCC2=O)S(=O)(=O)C1	REAL250004852620	0	36	0.0	-19.24	293.03	2.31	-16.93
CCC1=NC(C)=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852621	0	34	0.0	-15.46	283.40	1.09	-14.37
CC1CN(C(=O)C2=CNC(C(F)(F)F)=C2)S(=O)(=O)C1	REAL250004852622	0	30	0.0	-15.16	267.99	2.18	-12.98
CC1CN(C(=O)C2=C(C3CC3)N=CO2)S(=O)(=O)C1	REAL250004852623	0	32	0.0	-16.57	272.69	1.48	-15.09
CC1CN(C(=O)C2(F)CCCCC2)S(=O)(=O)C1	REAL250004852624	0	35	0.0	-11.81	266.86	3.69	-8.12
CC1CN(C(=O)C2=CC=CC(C#N)=N2)S(=O)(=O)C1	REAL250004852625	0	29	0.0	-18.52	260.80	2.95	-15.57
CC1=CC=C(CCC(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852626	0	35	0.0	-12.51	304.57	4.77	-7.74
CC1CN(C(=O)CC2CCCC(=O)N2)S(=O)(=O)C1	REAL250004852627	0	36	0.0	-17.21	288.74	0.72	-16.49
CC1CN(C(=O)C2CCCSC2)S(=O)(=O)C1	REAL250004852628	0	33	0.0	-11.90	271.32	3.27	-8.63
CC1CN(C(=O)C2=NN3CCOC3=C2)S(=O)(=O)C1	REAL250004852629	0	31	0.0	-19.40	263.26	-0.34	-19.74
C#CC1=CC=CC=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004852630	0	34	0.0	-16.18	297.73	5.10	-11.08
CC(C)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)N=C1	REAL250004852631	0	37	0.0	-15.59	300.89	4.53	-11.06
CCOC(=O)C(C)(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852632	0	40	0.0	-13.72	319.75	3.90	-9.82
CC1CN(C(=O)C2=NC3=CC=CC=C3N=N2)S(=O)(=O)C1	REAL250004852633	0	32	0.0	-25.05	277.45	2.29	-22.76
C[C@H](CC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852634	0	38	0.0	-12.43	308.48	5.29	-7.14
CC1CN(C(=O)C2=CN(CCF)N=C2)S(=O)(=O)C1	REAL250004852635	0	32	0.0	-17.22	272.95	1.90	-15.32
COC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)N1	REAL250004852636	0	33	0.0	-16.23	285.21	2.29	-13.94
CC1CN(C(=O)C2=C3N=CN(C)C3=NC=C2)S(=O)(=O)C1	REAL250004852637	0	34	0.0	-23.05	288.88	3.75	-19.30
CCCC1=NC(C)=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852638	0	37	0.0	-15.07	304.91	1.86	-13.21
CC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852639	0	34	0.0	-14.88	287.47	2.89	-11.99
COC1=CC=CN=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004852640	0	35	0.0	-18.34	294.39	1.60	-16.74
CCCC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=CC=N1	REAL250004852641	0	40	0.0	-15.13	324.35	4.03	-11.10
CC1CN(C(=O)C2(F)CCOC2)S(=O)(=O)C1	REAL250004852642	0	30	0.0	-13.18	243.46	0.69	-12.49
CC1CN(C(=O)C2CCC3=C(C2)N(C)N=N3)S(=O)(=O)C1	REAL250004852643	0	38	0.0	-26.23	308.42	2.20	-24.03
CCC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CN1C	REAL250004852644	0	36	0.0	-23.77	289.91	4.30	-19.47
CC1CN(C(=O)CN2C=C(Cl)C=N2)S(=O)(=O)C1	REAL250004852645	0	29	0.0	-15.88	268.32	1.98	-13.90
CC1CN(C(=O)C2=CN=C(C(C)(C)C)N=C2)S(=O)(=O)C1	REAL250004852646	0	39	0.0	-15.38	311.78	3.04	-12.34
CC1CN(C(=O)CC2(C)CCCC2)S(=O)(=O)C1	REAL250004852647	0	38	0.0	-11.05	290.25	4.13	-6.92
CC1CN(C(=O)COCC2=CC=NC=C2)S(=O)(=O)C1	REAL250004852648	0	35	0.0	-16.99	300.34	2.75	-14.24
CC1CN(C(=O)CCCCCC#N)S(=O)(=O)C1	REAL250004852649	0	35	0.0	-17.50	296.37	3.94	-13.56
CC1CN(C(=O)CC2(C(F)(F)F)CC2)S(=O)(=O)C1	REAL250004852650	0	32	0.0	-13.10	276.66	3.39	-9.71
CCOC1CC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852651	0	36	0.0	-12.91	292.69	2.29	-10.62
CC1CN(C(=O)COCC2=CC=CN=C2)S(=O)(=O)C1	REAL250004852652	0	35	0.0	-17.30	300.30	2.72	-14.58
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2F)S(=O)(=O)C1	REAL250004852653	0	36	0.0	-15.64	303.63	5.47	-10.17
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CN(C)N=C2)S(=O)(=O)C1	REAL250004852654	0	36	0.0	-16.43	304.06	3.16	-13.27
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CC=CN=C2)S(=O)(=O)C1	REAL250004852655	0	35	0.0	-15.06	294.92	3.57	-11.49
CC1CN(C(=O)CC2CCC(=O)NC2)S(=O)(=O)C1	REAL250004852656	0	36	0.0	-16.17	289.45	0.31	-15.86
CC1CN(C(=O)COCC2CCCC2)S(=O)(=O)C1	REAL250004852657	0	39	0.0	-14.28	312.48	4.16	-10.12
CC1CN(C(=O)CC2CC3CCC2O3)S(=O)(=O)C1	REAL250004852658	0	37	0.0	-13.16	290.65	2.24	-10.92
CC1CN(C(=O)C2=CCC(C)(C)CC2)S(=O)(=O)C1	REAL250004852659	0	39	0.0	-21.49	292.26	4.58	-16.91
CC1CN(C(=O)C2=CCC(C)CC2)S(=O)(=O)C1	REAL250004852660	0	36	0.0	-21.98	277.66	3.85	-18.13
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004852661	0	30	0.0	-19.13	256.38	1.73	-17.40
CC1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)S(=O)(=O)C1	REAL250004852662	0	34	0.0	-13.40	264.12	1.52	-11.88
CC(CC1=CN(C)N=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852663	0	38	0.0	-24.56	310.78	2.73	-21.83
CC(C)CCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852664	0	40	0.0	-11.36	314.59	4.71	-6.65
CC1CN(C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)S(=O)(=O)C1	REAL250004852665	0	35	0.0	-16.90	270.83	4.58	-12.32
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NC=C1C#N	REAL250004852666	0	32	0.0	-14.35	280.71	3.57	-10.78
CCC(CC(F)F)C(=O)N1CC(C)CS1(=O)=O	REAL250004852667	0	34	0.0	-24.31	274.72	3.19	-21.12
CCC(C)(C)OCC(=O)N1CC(C)CS1(=O)=O	REAL250004852668	0	38	0.0	-14.12	296.71	3.25	-10.87
CC1CN(C(=O)C2CC(C(C)(C)C)C2)S(=O)(=O)C1	REAL250004852669	0	41	0.0	-11.17	309.84	4.62	-6.55
CC1CN(C(=O)C2=CC3=CC=CC=C3N=C2)S(=O)(=O)C1	REAL250004852670	0	34	0.0	-17.16	281.28	3.50	-13.66
CC1=C(C(=O)N2CC(C)CS2(=O)=O)N=C(Cl)S1	REAL250004852671	0	28	0.0	-14.66	263.99	2.69	-11.97
CC1=CN(C)N=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852672	0	32	0.0	-19.70	268.08	2.32	-17.38
CC(CC(=O)N1CC(C)CS1(=O)=O)C1=CN(C)N=C1	REAL250004852673	0	38	0.0	-15.68	312.88	3.13	-12.55
CC1CN(C(=O)[C@H]2C[C@@H]2C2=CC=CC=C2)S(=O)(=O)C1	REAL250004852674	0	36	0.0	-13.75	300.44	5.34	-8.41
CC1CN(C(=O)C2CC2(F)C2=CC=CC=C2)S(=O)(=O)C1	REAL250004852675	0	36	0.0	-15.15	303.38	5.35	-9.80
CC1=CC=CC2=C1OC(C(=O)N1CC(C)CS1(=O)=O)C2	REAL250004852676	0	37	0.0	-15.55	301.00	5.01	-10.54
CC1CN(C(=O)C2=CN=CC(Cl)=C2)S(=O)(=O)C1	REAL250004852677	0	28	0.0	-12.43	255.77	1.99	-10.44
CC(=O)C1=NC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852678	0	30	0.0	-14.73	271.66	1.45	-13.28
CC1CN(C(=O)C2=NN3CCCCC3=C2)S(=O)(=O)C1	REAL250004852679	0	36	0.0	-18.57	290.32	3.36	-15.21
CC1=C(C(=O)N2CC(C)CS2(=O)=O)N(C)N=C1	REAL250004852680	0	32	0.0	-15.41	272.96	1.58	-13.83
COCC(C)(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852681	0	38	0.0	-11.73	295.82	2.18	-9.55
CCCCCCOC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852682	0	44	0.0	-13.57	346.95	5.31	-8.26
CC1CN(C(=O)C2CCC(F)CC2)S(=O)(=O)C1	REAL250004852683	0	35	0.0	-25.82	279.39	4.02	-21.80
CCC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852684	0	34	0.0	-15.57	278.52	4.05	-11.52
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)N=C1C	REAL250004852685	0	34	0.0	-16.88	279.14	3.78	-13.10
CC1CN(C(=O)C2=NC3=CC=NC=C3C=C2)S(=O)(=O)C1	REAL250004852686	0	33	0.0	-18.72	281.61	3.01	-15.71
CC1CN(C(=O)[C@@]2(C)C[C@@H]2C2=CC=CC=C2)S(=O)(=O)C1	REAL250004852687	0	39	0.0	-12.06	305.69	5.76	-6.30
CC1=C(CCC(=O)N2CC(C)CS2(=O)=O)SC=N1	REAL250004852688	0	34	0.0	-13.73	295.98	2.61	-11.12
CC1CN(C(=O)C2CCC3=CC=CC=C3O2)S(=O)(=O)C1	REAL250004852689	0	37	0.0	-27.44	300.58	5.11	-22.33
CC1CN(C(=O)CC2CC(F)(F)C2)S(=O)(=O)C1	REAL250004852690	0	32	0.0	-12.72	272.17	3.33	-9.39
CC(OC1=CC=CC=N1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852691	0	35	0.0	-16.93	290.04	2.31	-14.62
CC1CN(C(=O)C2=NN(C)C3=C2CCCC3)S(=O)(=O)C1	REAL250004852692	0	39	0.0	-19.38	309.09	4.08	-15.30
COC1=C(C(=O)N2CC(C)CS2(=O)=O)C=NN1C	REAL250004852693	0	33	0.0	-17.43	279.68	-0.18	-17.61
COC(=O)[C@@H]1CC[C@H](C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852694	0	38	0.0	-15.12	303.66	3.58	-11.54
CCCN1CC(C(=O)N2CC(C)CS2(=O)=O)CC1=O	REAL250004852695	0	39	0.0	-15.56	311.61	2.85	-12.71
CC1CN(C(=O)C2CC3C=CC2C3)S(=O)(=O)C1	REAL250004852696	0	34	0.0	-11.44	264.29	3.94	-7.50
COC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852697	0	34	0.0	-22.90	293.48	1.91	-20.99
CC1=CC(Cl)=NC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852698	0	31	0.0	-14.28	275.40	2.41	-11.87
CC1CN(C(=O)CC2=CC=CC(C3CC3)=C2)S(=O)(=O)C1	REAL250004852699	0	39	0.0	-13.70	321.79	6.13	-7.57
COC(CC(C)C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852700	0	38	0.0	-12.60	299.94	3.27	-9.33
COCCN1C=C(C(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004852701	0	35	0.0	-18.95	299.05	0.19	-18.76
CC1CN(C(=O)C2SCCCS2)S(=O)(=O)C1	REAL250004852702	0	31	0.0	-15.65	272.23	3.27	-12.38
CC(C(=O)OC(C)(C)C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852703	0	40	0.0	-14.78	319.96	3.70	-11.08
CC1CN(C(=O)C2CCC3CC3C2)S(=O)(=O)C1	REAL250004852704	0	36	0.0	-22.06	283.01	3.99	-18.07
CC1CN(C(=O)C2=CC=C(C(C)(C)C)C=N2)S(=O)(=O)C1	REAL250004852705	0	40	0.0	-15.30	316.99	4.95	-10.35
CC1=C(F)C=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852706	0	32	0.0	-13.13	267.10	3.89	-9.24
CC1CN(C(=O)C2=CC=C3NC=NC3=C2)S(=O)(=O)C1	REAL250004852707	0	32	0.0	-23.47	266.41	2.72	-20.75
COC(=O)C1=CC=NC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852708	0	34	0.0	-17.52	295.41	3.24	-14.28
CC1=C(Cl)C(C(=O)N2CC(C)CS2(=O)=O)=NN1C	REAL250004852709	0	32	0.0	-18.85	282.59	2.70	-16.15
CC1CN(C(=O)C2CCC(=O)N(C)C2)S(=O)(=O)C1	REAL250004852710	0	36	0.0	-14.31	281.72	1.58	-12.73
CCN1CC(C(=O)N2CC(C)CS2(=O)=O)CCC1=O	REAL250004852711	0	39	0.0	-14.70	308.65	2.59	-12.11
CC(CC(=O)N1CC(C)CS1(=O)=O)N1C=CC=N1	REAL250004852712	0	35	0.0	-14.89	288.03	2.53	-12.36
CC1=C2OC=C(C(=O)N3CC(C)CS3(=O)=O)C2=CC=C1	REAL250004852713	0	35	0.0	-16.36	293.20	4.42	-11.94
CC1CN(C(=O)C2CCCCC2C)S(=O)(=O)C1	REAL250004852714	0	38	0.0	-10.50	279.76	4.02	-6.48
C=CCCN1C=C(C(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004852715	0	35	0.0	-19.02	299.69	2.45	-16.57
CC1CN(C(=O)C2=NC3=CN=CC=C3C=C2)S(=O)(=O)C1	REAL250004852716	0	33	0.0	-18.13	281.61	3.02	-15.11
CC1CN(C(=O)C2CCCC(F)C2)S(=O)(=O)C1	REAL250004852717	0	35	0.0	-13.26	276.88	3.61	-9.65
COCC1=NOC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852718	0	32	0.0	-14.69	271.10	0.41	-14.28
CC1=C(C)CC(C(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004852719	0	39	0.0	-11.60	295.01	4.69	-6.91
CC1CN(C(=O)C2CC3(CCC3)C2)S(=O)(=O)C1	REAL250004852720	0	36	0.0	-11.44	285.37	4.22	-7.22
COC1=CC=NC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852721	0	32	0.0	-16.26	269.99	1.90	-14.36
CCN1C=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852722	0	32	0.0	-19.54	270.94	2.50	-17.04
CC1CN(C(=O)C=CC2CCCC2)S(=O)(=O)C1	REAL250004852723	0	36	0.0	-12.60	289.37	4.34	-8.26
CC1CN(C(=O)C2=CN3CCCCC3=C2)S(=O)(=O)C1	REAL250004852724	0	37	0.0	-17.95	291.27	4.48	-13.47
COCC1(CC(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004852725	0	36	0.0	-13.20	296.09	2.13	-11.07
CC1CN(C(=O)CC2=NC(C3CC3)=NN2C)S(=O)(=O)C1	REAL250004852726	0	38	0.0	-19.18	321.12	3.48	-15.70
CC1CN(C(=O)C2CCC3=NC=NC=C3C2)S(=O)(=O)C1	REAL250004852727	0	37	0.0	-12.80	293.29	3.69	-9.11
CC1CN(C(=O)CC2(C)CC2(F)Cl)S(=O)(=O)C1	REAL250004852728	0	32	0.0	-11.57	283.25	3.61	-7.96
CC1CN(C(=O)CC2=C3C=CC=CN3N=C2)S(=O)(=O)C1	REAL250004852729	0	35	0.0	-19.19	300.29	3.83	-15.36
CC1CN(C(=O)C2=C3CC(C)CCN3N=C2)S(=O)(=O)C1	REAL250004852730	0	39	0.0	-17.98	304.89	3.16	-14.82
CC1CN(C(=O)C2=COC3=CC=C(F)C=C23)S(=O)(=O)C1	REAL250004852731	0	32	0.0	-15.18	278.20	3.82	-11.36
CC(C)CN1N=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852732	0	38	0.0	-13.82	294.67	3.06	-10.76
CC1=NC=CC(CCC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852733	0	36	0.0	-16.00	304.98	2.83	-13.17
CC1CN(C(=O)C2=NN3CCOCC3=C2)S(=O)(=O)C1	REAL250004852734	0	34	0.0	-18.75	281.23	0.96	-17.79
CC(C)=CCCC(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004852735	0	44	0.0	-11.28	340.77	5.86	-5.42
CC1CN(C(=O)CC2=NN(C)C=C2)S(=O)(=O)C1	REAL250004852736	0	32	0.0	-18.77	273.07	1.84	-16.93
CC1CN(C(=O)C2=CC=CC3=CC=NC=C32)S(=O)(=O)C1	REAL250004852737	0	34	0.0	-17.78	285.42	3.68	-14.10
C=CCN1C=C(C(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004852738	0	32	0.0	-19.70	278.16	1.69	-18.01
CC1CN(C(=O)C2=CN(C3CCC3)N=N2)S(=O)(=O)C1	REAL250004852739	0	35	0.0	-18.91	289.34	2.24	-16.67
CC1CN(C(=O)[C@@H]2C[C@H]2CC(C)(C)C)S(=O)(=O)C1	REAL250004852740	0	41	0.0	-12.02	320.09	5.04	-6.98
CC1=NN(C(C)C)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852741	0	38	0.0	-26.72	305.69	3.17	-23.55
CC1CN(C(=O)C2=CC=C(C(F)F)N=C2)S(=O)(=O)C1	REAL250004852742	0	31	0.0	-13.80	269.81	2.22	-11.58
CC1CN(C(=O)C2=CC=CC(C(C)(C)C)=C2)S(=O)(=O)C1	REAL250004852743	0	41	0.0	-14.49	310.15	5.70	-8.79
CC1CN(C(=O)C2=CC=CC(C3CC3)=C2)S(=O)(=O)C1	REAL250004852744	0	36	0.0	-14.00	292.56	5.36	-8.64
CC1CN(C(=O)C2=CC=C3OCCOC3=N2)S(=O)(=O)C1	REAL250004852745	0	34	0.0	-19.98	284.94	1.11	-18.87
CC1CN(C(=O)CCCC2=CC=C(F)C=C2)S(=O)(=O)C1	REAL250004852746	0	38	0.0	-13.83	321.84	5.69	-8.14
CC1=NN(CC(=O)N2CC(C)CS2(=O)=O)C(=O)N1C	REAL250004852747	0	35	0.0	-24.33	300.65	2.33	-22.00
CC1CN(C(=O)CC2OCC3=CC=CC=C32)S(=O)(=O)C1	REAL250004852748	0	37	0.0	-15.44	306.71	3.97	-11.47
COC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852749	0	30	0.0	-15.09	261.26	2.55	-12.54
CC1CN(C(=O)CCC2CCCCCC2)S(=O)(=O)C1	REAL250004852750	0	44	0.0	-11.13	324.36	5.47	-5.66
CC1CN(C(=O)C2=CN=C(N(C)C)C=N2)S(=O)(=O)C1	REAL250004852751	0	35	0.0	-16.16	288.39	2.28	-13.88
CC(=CC1=CC=NC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852752	0	35	0.0	-23.37	284.83	3.52	-19.85
CC(=CC1=CC=CC=N1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852753	0	35	0.0	-15.53	296.65	4.14	-11.39
CC(=CC1=CC=CN=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852754	0	35	0.0	-14.87	293.54	3.19	-11.68
CC(=CC1=CC=CO1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852755	0	33	0.0	-14.67	282.31	3.29	-11.38
CC1CN(C(=O)[C@H]2CC[C@H](C)CC2)S(=O)(=O)C1	REAL250004852756	0	38	0.0	-11.69	293.80	4.14	-7.55
CC1CN(C(=O)C2=CC3=CN=CC=C3C=C2)S(=O)(=O)C1	REAL250004852757	0	34	0.0	-15.22	284.47	3.76	-11.46
CC(C)C1=C(C(=O)N2CC(C)CS2(=O)=O)C=CN1	REAL250004852758	0	36	0.0	-16.32	288.24	3.11	-13.21
CC1CN(C(=O)C=CC2CCCCCC2)S(=O)(=O)C1	REAL250004852759	0	42	0.0	-12.35	319.50	5.39	-6.96
CC1CN(C(=O)C2CCC3=CC=CC=C3C2)S(=O)(=O)C1	REAL250004852760	0	39	0.0	-21.16	312.78	5.86	-15.30
CC1CN(C(=O)[C@@H]2C[C@H]2C2CCC2)S(=O)(=O)C1	REAL250004852761	0	36	0.0	-12.12	291.90	4.52	-7.60
CC1CN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)S(=O)(=O)C1	REAL250004852762	0	37	0.0	-11.09	277.89	4.49	-6.60
CC(CC(=O)N1CC(C)CS1(=O)=O)N1C=CN=C1	REAL250004852763	0	35	0.0	-14.77	290.11	3.98	-10.79
CCN1C=CC(CC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852764	0	35	0.0	-18.55	294.60	2.70	-15.85
CC1CN(C(=O)CC2=CN3CCCCC3=N2)S(=O)(=O)C1	REAL250004852765	0	39	0.0	-19.97	314.05	4.38	-15.59
CSC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852766	0	32	0.0	-20.30	281.14	3.25	-17.05
CC1CN(C(=O)C2CC2C2CCCC2)S(=O)(=O)C1	REAL250004852767	0	39	0.0	-12.13	308.00	5.05	-7.08
COC(CC(=O)N1CC(C)CS1(=O)=O)C(F)(F)F	REAL250004852768	0	32	0.0	-12.38	279.02	1.98	-10.40
CSCC1(CC(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004852769	0	36	0.0	-12.85	305.44	4.20	-8.65
CC1CN(C(=O)CN2C=NC(C(N)=O)=N2)S(=O)(=O)C1	REAL250004852770	0	32	0.0	-24.88	285.43	-1.16	-26.04
CC1CN(C(=O)C2=NN(C(C)(C)C)N=N2)S(=O)(=O)C1	REAL250004852771	0	36	0.0	-18.97	300.04	1.63	-17.34
CC1CN(C(=O)[C@H]2CC[C@H](C3CCC3)CC2)S(=O)(=O)C1	REAL250004852772	0	45	0.0	-11.22	338.26	6.18	-5.04
COC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1C#N	REAL250004852773	0	34	0.0	-15.56	286.94	3.08	-12.48
CC1=CC2=C(C(=O)N3CC(C)CS3(=O)=O)N=CN2C=C1	REAL250004852774	0	35	0.0	-23.66	293.55	6.18	-17.48
CC1CN(C(=O)CC2(C#N)CCCCC2)S(=O)(=O)C1	REAL250004852775	0	39	0.0	-16.90	303.72	4.04	-12.86
CC(=CC(=O)N1CC(C)CS1(=O)=O)C(C)(C)C	REAL250004852776	0	38	0.0	-13.04	296.31	3.99	-9.05
CC1CN(C(=O)C=CC2=CN(C)N=N2)S(=O)(=O)C1	REAL250004852777	0	32	0.0	-24.38	282.99	1.05	-23.33
CCCCCC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1	REAL250004852778	0	41	0.0	-16.94	334.73	3.95	-12.99
CCCCCC1=NNC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852778	1	41	0.0	-14.99	330.40	3.83	-11.16
CC1=CC([N+](=O)[O-])=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852779	0	33	0.0	-14.34	289.79	3.92	-10.42
CC1CN(C(=O)CN2C=C(C3CC3)C=N2)S(=O)(=O)C1	REAL250004852780	0	36	0.0	-16.77	302.56	3.59	-13.18
CC1CN(C(=O)C2=CC=CC3=C2COCC3)S(=O)(=O)C1	REAL250004852781	0	37	0.0	-25.63	291.01	3.18	-22.45
CC1CN(C(=O)C2CC3(CC3(F)F)C2)S(=O)(=O)C1	REAL250004852782	0	33	0.0	-11.61	282.47	3.90	-7.71
CC(=CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CO1	REAL250004852783	0	33	0.0	-15.09	280.00	3.43	-11.66
CC1CN(C(=O)C2=CC=NN2C(F)F)S(=O)(=O)C1	REAL250004852784	0	29	0.0	-16.87	251.80	1.17	-15.70
CC1=NN(C(C)CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852785	0	38	0.0	-15.37	309.95	3.12	-12.25
CC1CN(C(=O)C2CCCC3CC32)S(=O)(=O)C1	REAL250004852786	0	36	0.0	-11.37	271.75	4.17	-7.20
CC1CN(C(=O)CCCC2=CC=CN=C2)S(=O)(=O)C1	REAL250004852787	0	37	0.0	-15.10	310.29	3.84	-11.26
CC1CN(C(=O)C2=CC=C(CF)C=C2)S(=O)(=O)C1	REAL250004852788	0	32	0.0	-24.77	270.70	3.92	-20.85
COC(C(=O)N1CC(C)CS1(=O)=O)C1CCOC1	REAL250004852789	0	37	0.0	-13.46	285.71	0.89	-12.57
CC1CN(C(=O)C2=CC=C3COCCC3=C2)S(=O)(=O)C1	REAL250004852790	0	37	0.0	-15.52	297.91	3.35	-12.17
CC1CN(C(=O)CCC2CC2(F)F)S(=O)(=O)C1	REAL250004852791	0	32	0.0	-14.15	277.70	3.53	-10.62
COCCCOCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852792	0	39	0.0	-13.86	321.72	1.00	-12.86
COCC1=CN=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852793	0	35	0.0	-15.44	294.12	1.18	-14.26
CC1=C(CC(=O)N2CC(C)CS2(=O)=O)OC=C1	REAL250004852794	0	32	0.0	-15.08	272.33	2.84	-12.24
CC1CN(C(=O)C2=CN=C3CCCN23)S(=O)(=O)C1	REAL250004852795	0	33	0.0	-21.93	268.42	2.66	-19.27
CC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)C(N)=N1	REAL250004852796	0	32	0.0	-15.10	269.12	0.10	-15.00
CC1CN(C(=O)C2=C3CCCCN3C=C2)S(=O)(=O)C1	REAL250004852797	0	37	0.0	-17.84	288.69	4.50	-13.34
CC1CN(C(=O)C2=CC=C(C3CC3)C=C2)S(=O)(=O)C1	REAL250004852798	0	36	0.0	-23.46	291.91	5.20	-18.26
COC(C(=O)N1CC(C)CS1(=O)=O)C1CCCC1	REAL250004852799	0	39	0.0	-10.55	291.39	4.30	-6.25
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004852800	0	39	0.0	-13.42	315.32	5.96	-7.46
CC1CN(C(=O)C2CC3=CC=CC=C3CO2)S(=O)(=O)C1	REAL250004852801	0	37	0.0	-15.71	298.29	4.64	-11.07
COC(C(=O)N1CC(C)CS1(=O)=O)C1CCCCC1	REAL250004852802	0	42	0.0	-12.86	315.78	4.25	-8.61
CC(CC1=CC=CO1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852803	0	35	0.0	-13.26	289.18	3.52	-9.74
CC1CN(C(=O)C2=CC=C3OC(C)CC3=C2)S(=O)(=O)C1	REAL250004852804	0	37	0.0	-15.72	296.85	3.71	-12.01
CC1CN(C(=O)C2CC3(C2)CCCCC3)S(=O)(=O)C1	REAL250004852805	0	42	0.0	-10.83	314.13	5.34	-5.49
COCC1=CSC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852806	0	33	0.0	-14.63	286.99	2.32	-12.31
CC[C@@H]1CCO[C@@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004852807	0	36	0.0	-14.20	277.13	3.05	-11.15
CC(CC(=O)N1CC(C)CS1(=O)=O)C1CCCO1	REAL250004852808	0	39	0.0	-12.89	301.04	2.73	-10.16
CC1CN(C(=O)C2=NOC3=C2COCC3)S(=O)(=O)C1	REAL250004852809	0	33	0.0	-18.44	275.89	1.47	-16.97
CC1CN(C(=O)C2=CN(C3CC3)N=N2)S(=O)(=O)C1	REAL250004852810	0	32	0.0	-20.44	274.70	1.73	-18.71
CC1CN(C(=O)C2CCC3C(C2)C3(F)F)S(=O)(=O)C1	REAL250004852811	0	36	0.0	-13.01	288.08	4.22	-8.79
CC1CN(C(=O)COCC(F)F)S(=O)(=O)C1	REAL250004852812	0	29	0.0	-18.74	258.57	1.77	-16.97
CC1CN(C(=O)[C@@H]2C[C@H]2OC(C)(C)C)S(=O)(=O)C1	REAL250004852813	0	39	0.0	-13.25	313.07	2.84	-10.41
CC1CN(C(=O)C2=NC=CC=C2F)S(=O)(=O)C1	REAL250004852814	0	28	0.0	-18.56	245.05	2.74	-15.82
CC1CN(C(=O)C2=CN=C3CCCCCN23)S(=O)(=O)C1	REAL250004852815	0	39	0.0	-19.07	296.16	3.51	-15.56
CC1=CC=CC=C1CC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004852816	0	41	0.0	-20.90	326.45	5.93	-14.97
CC1=C(C(=O)N2CC(C)CS2(=O)=O)OC(C(F)F)=C1	REAL250004852817	0	32	0.0	-17.11	280.81	4.26	-12.85
COCC(OC)C(=O)N1CC(C)CS1(=O)=O	REAL250004852818	0	33	0.0	-14.68	274.34	0.41	-14.27
CC1CN(C(=O)C2=CN=C3COCCN23)S(=O)(=O)C1	REAL250004852819	0	34	0.0	-19.17	274.59	0.83	-18.34
CC1CN(C(=O)CC2(C#N)CCOCC2)S(=O)(=O)C1	REAL250004852820	0	37	0.0	-16.35	296.86	1.68	-14.67
CC1CN(C(=O)C2CC3=C(Cl)C=CC=C32)S(=O)(=O)C1	REAL250004852821	0	33	0.0	-12.41	287.05	5.24	-7.17
CC(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CO1	REAL250004852822	0	35	0.0	-13.12	289.89	3.57	-9.55
CC1CN(C(=O)CC(C2CCC2)C2CCC2)S(=O)(=O)C1	REAL250004852823	0	45	0.0	-10.59	335.45	6.27	-4.32
CC1CN(C(=O)C2C3CCCCCCC32)S(=O)(=O)C1	REAL250004852824	0	42	0.0	-10.73	302.26	5.20	-5.53
CC1CN(C(=O)C2=CC3=NN=NN3C=C2)S(=O)(=O)C1	REAL250004852825	0	30	0.0	-19.15	268.43	1.32	-17.83
CC1CN(C(=O)C2CCC(C3CC3)CC2)S(=O)(=O)C1	REAL250004852826	0	42	0.0	-11.01	319.76	5.69	-5.32
CC1CN(C(=O)C2=C3SC=CC3=NC=N2)S(=O)(=O)C1	REAL250004852827	0	30	0.0	-16.54	270.28	3.70	-12.84
CCCC(OCC)C(=O)N1CC(C)CS1(=O)=O	REAL250004852828	0	38	0.0	-13.65	300.80	3.51	-10.14
CC1CN(C(=O)C2C3CC4=CC=CC=C4C32)S(=O)(=O)C1	REAL250004852829	0	37	0.0	-14.22	304.67	5.95	-8.27
CCOC(C(=O)N1CC(C)CS1(=O)=O)C1CC1	REAL250004852830	0	36	0.0	-24.15	288.45	3.82	-20.33
CSC1=CC(C)=C(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852831	0	33	0.0	-14.63	289.31	4.38	-10.25
CC1CN(C(=O)C=CC2=CC=CS2)S(=O)(=O)C1	REAL250004852832	0	30	0.0	-14.96	272.33	3.60	-11.36
CC(C)C1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=C1	REAL250004852833	0	38	0.0	-15.42	300.85	5.00	-10.42
CC1CN(C(=O)C2=CN(C3CC3)N=C2)S(=O)(=O)C1	REAL250004852834	0	33	0.0	-16.17	274.56	2.45	-13.72
CC(CC(=O)N1CC(C)CS1(=O)=O)C1=CC=NC=C1	REAL250004852835	0	37	0.0	-13.47	302.71	3.52	-9.95
CC1CN(C(=O)C2=C3C=CSC3=CN=C2)S(=O)(=O)C1	REAL250004852836	0	31	0.0	-16.43	275.61	2.71	-13.72
CC1CN(C(=O)CC2=CSC=N2)S(=O)(=O)C1	REAL250004852837	0	28	0.0	-15.60	254.52	1.24	-14.36
CC1=CC=CC=C1COCC(=O)N1CC(C)CS1(=O)=O	REAL250004852838	0	39	0.0	-15.61	321.63	5.19	-10.42
CC1=CC=CC(COCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852839	0	39	0.0	-16.12	328.43	5.13	-10.99
CC1CN(C(=O)C2=C3SC=CC3=CC=N2)S(=O)(=O)C1	REAL250004852840	0	31	0.0	-17.72	274.83	3.95	-13.77
CC1CN(C(=O)CN2C=CC(C(F)F)=N2)S(=O)(=O)C1	REAL250004852841	0	32	0.0	-19.52	285.85	2.30	-17.22
CC1=CN2C=CN=C2C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852842	0	35	0.0	-22.84	300.32	4.42	-18.42
CC1CN(C(=O)C2CCCC3(CC3)C2)S(=O)(=O)C1	REAL250004852843	0	39	0.0	-20.94	306.04	5.30	-15.64
CCCN1N=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852844	0	35	0.0	-14.17	282.20	2.56	-11.61
CC1=CC=C(COCC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852845	0	39	0.0	-16.07	328.38	5.14	-10.93
CC1=CN=CN1CC(=O)N1CC(C)CS1(=O)=O	REAL250004852846	0	32	0.0	-16.60	274.48	3.57	-13.03
CC1=C[NH+]=CN1CC(=O)N1CC(C)CS1(=O)=O	REAL250004852846	1	33	1.0	-35.77	276.85	4.04	-31.73
COC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004852847	0	36	0.0	-15.66	292.10	3.24	-12.42
CCC1=CNC(=O)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852848	0	35	0.0	-25.08	299.26	1.51	-23.57
CC1CN(C(=O)C2=C(Cl)C=NN2C)S(=O)(=O)C1	REAL250004852849	0	29	0.0	-14.77	269.95	1.43	-13.34
CC1=CC(CC(=O)N2CC(C)CS2(=O)=O)=CC(C)=C1	REAL250004852850	0	38	0.0	-13.99	315.39	5.36	-8.63
CCN1N=CC(Cl)=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852851	0	32	0.0	-15.66	290.83	2.42	-13.24
CC1CN(C(=O)C=CC2=CC=C(C(N)=O)O2)S(=O)(=O)C1	REAL250004852852	0	34	0.0	-17.13	303.00	-0.33	-17.46
CCCCC(C(=O)N1CC(C)CS1(=O)=O)C(C)C	REAL250004852853	0	43	0.0	-10.93	321.72	4.96	-5.97
COC(C(=O)N1CC(C)CS1(=O)=O)C1CCC1	REAL250004852854	0	36	0.0	-13.51	280.23	2.50	-11.01
CC1CN(C(=O)C2CCC3(CC3)CC2)S(=O)(=O)C1	REAL250004852855	0	39	0.0	-21.34	306.24	5.31	-16.03
CC1CN(C(=O)C2CCC3=CC(F)=CC=C32)S(=O)(=O)C1	REAL250004852856	0	36	0.0	-13.23	300.61	5.08	-8.15
CC1CN(C(=O)C2=NN(C)C=C2Cl)S(=O)(=O)C1	REAL250004852857	0	29	0.0	-18.69	263.67	2.25	-16.44
COC1=CC=C(C=CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852858	0	37	0.0	-15.28	311.71	3.82	-11.46
CC1CN(C(=O)C2=C(Cl)SC=C2)S(=O)(=O)C1	REAL250004852859	0	26	0.0	-24.88	247.55	2.70	-22.18
CC(=CC(=O)N1CC(C)CS1(=O)=O)C1=CC=CS1	REAL250004852860	0	33	0.0	-13.63	290.63	4.38	-9.25
CC1CN(C(=O)CCC2=CN(C)N=N2)S(=O)(=O)C1	REAL250004852861	0	34	0.0	-19.86	289.25	1.36	-18.50
CCOCCOCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852862	0	42	0.0	-15.29	343.53	2.13	-13.16
CSC1=CC(C(=O)N2CC(C)CS2(=O)=O)=C(C)O1	REAL250004852863	0	33	0.0	-15.94	285.49	3.27	-12.67
CC(=O)NC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC=N1	REAL250004852864	0	35	0.0	-20.39	295.55	1.85	-18.54
CC1=CC=NN1CC(=O)N1CC(C)CS1(=O)=O	REAL250004852865	0	32	0.0	-16.83	273.00	1.94	-14.89
CC1CN(C(=O)C2=NC=C3C(F)=CC=CN32)S(=O)(=O)C1	REAL250004852866	0	32	0.0	-20.09	277.59	4.81	-15.28
COC1=NOC(CCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852867	0	35	0.0	-14.80	301.89	0.42	-14.38
CC1CN(C(=O)CC2=CC(C3CC3)=NO2)S(=O)(=O)C1	REAL250004852868	0	35	0.0	-16.07	299.65	3.71	-12.36
CC1CN(C(=O)C2=CN=C3SC=CC3=C2)S(=O)(=O)C1	REAL250004852869	0	31	0.0	-16.10	272.53	2.55	-13.55
CC1CN(C(=O)C2=CSC=C2Cl)S(=O)(=O)C1	REAL250004852870	0	26	0.0	-13.94	252.67	2.75	-11.19
CC1CN(C(=O)[C@@H]2C[C@H]2C2CCOCC2)S(=O)(=O)C1	REAL250004852871	0	40	0.0	-13.36	316.76	3.27	-10.09
CCC(CC(=O)N1CC(C)CS1(=O)=O)C(C)(C)C	REAL250004852872	0	43	0.0	-10.59	313.25	4.43	-6.16
CCC1=CC=C(F)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852873	0	35	0.0	-14.41	290.83	4.63	-9.78
COCC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CS1	REAL250004852874	0	33	0.0	-15.08	286.95	2.02	-13.06
CC1CN(C(=O)C2=CC=C3C=CN(C)C3=C2)S(=O)(=O)C1	REAL250004852875	0	36	0.0	-17.47	298.10	5.01	-12.46
CC1CN(C(=O)C2=CN3CCC(C)CC3=N2)S(=O)(=O)C1	REAL250004852876	0	39	0.0	-19.83	311.91	4.99	-14.84
CC1CN(C(=O)CC2CCC(F)(F)CC2)S(=O)(=O)C1	REAL250004852877	0	38	0.0	-12.43	303.52	4.44	-7.99
CC1=CC=CC([C@@H]2C[C@H]2C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852878	0	39	0.0	-13.52	321.02	6.00	-7.52
CC1CN(C(=O)C2=CC=C(C(F)F)O2)S(=O)(=O)C1	REAL250004852879	0	29	0.0	-17.04	262.91	3.57	-13.47
CC1CN(C(=O)C2=C(C(F)F)N=CO2)S(=O)(=O)C1	REAL250004852880	0	28	0.0	-17.46	250.87	0.10	-17.36
CC1=NC=C(C=CC(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852881	0	32	0.0	-15.55	289.36	2.51	-13.04
CC1CN(C(=O)C2=CC=NC3=CC=NN32)S(=O)(=O)C1	REAL250004852882	0	31	0.0	-21.01	274.63	1.91	-19.10
CC1CN(C(=O)CC2=CC=C(C(N)=O)N=C2)S(=O)(=O)C1	REAL250004852883	0	35	0.0	-16.88	302.83	-0.88	-17.76
CC1CN(C(=O)C2=CN3CCOCC3=N2)S(=O)(=O)C1	REAL250004852884	0	34	0.0	-20.26	282.02	2.01	-18.25
CCC1=NOC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852885	0	31	0.0	-13.04	258.92	2.10	-10.94
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CC=CO2)S(=O)(=O)C1	REAL250004852886	0	33	0.0	-14.72	284.89	3.60	-11.12
CC1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)S(=O)(=O)C1	REAL250004852887	0	34	0.0	-24.40	279.48	-0.53	-24.93
CCC(NC(C)=O)C(=O)N1CC(C)CS1(=O)=O	REAL250004852888	0	35	0.0	-16.47	281.06	0.16	-16.31
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(F)=C1F	REAL250004852889	0	32	0.0	-16.45	279.00	4.02	-12.43
CC1=CN2C=C(C(=O)N3CC(C)CS3(=O)=O)N=C2C=C1	REAL250004852890	0	35	0.0	-21.30	295.65	5.38	-15.92
CC1CN(C(=O)C2=CC3=NC=CC=C3S2)S(=O)(=O)C1	REAL250004852891	0	31	0.0	-25.43	276.96	2.83	-22.60
CC1CN(C(=O)C2COC(=O)N2C)S(=O)(=O)C1	REAL250004852892	0	31	0.0	-16.71	255.33	0.57	-16.14
CC1CN(C(=O)C2=NC=C3C=CC=CN32)S(=O)(=O)C1	REAL250004852893	0	32	0.0	-22.02	271.18	4.76	-17.26
CC1CN(C(=O)C2=CC=NN2CC2CCC2)S(=O)(=O)C1	REAL250004852894	0	39	0.0	-14.19	309.94	3.88	-10.31
CC1=CC(C)=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852895	0	32	0.0	-13.99	270.41	4.09	-9.90
CC1CN(C(=O)C2CC2(C)Br)S(=O)(=O)C1	REAL250004852896	0	29	0.0	-11.17	258.49	3.19	-7.98
CC(=CC1CCC(C)CC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004852897	0	45	0.0	-11.92	342.33	5.85	-6.07
CC1CN(C(=O)C2=NN(C)C3=CC=CC=C32)S(=O)(=O)C1	REAL250004852898	0	35	0.0	-20.72	295.56	3.82	-16.90
CC1CN(C(=O)C2C(C)OC(C)C2C)S(=O)(=O)C1	REAL250004852899	0	39	0.0	-11.69	299.39	2.48	-9.21
CC1CN(C(=O)CN2CC(=O)N(C)C2=O)S(=O)(=O)C1	REAL250004852900	0	34	0.0	-19.27	295.32	0.96	-18.31
CSC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CO1	REAL250004852901	0	30	0.0	-16.03	267.61	2.45	-13.58
CC1CN(C(=O)C2=COC(C(F)F)=C2)S(=O)(=O)C1	REAL250004852902	0	29	0.0	-17.05	258.15	2.34	-14.71
CC1CN(C(=O)C2CC(C3CC3)C2)S(=O)(=O)C1	REAL250004852903	0	36	0.0	-11.38	289.07	4.59	-6.79
CSCCCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852904	0	41	0.0	-12.70	341.75	5.44	-7.26
CC1CN(C(=O)C=CSC2=CC=CC=C2)S(=O)(=O)C1	REAL250004852905	0	34	0.0	-14.89	307.60	5.08	-9.81
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CSC=C2)S(=O)(=O)C1	REAL250004852906	0	33	0.0	-12.82	290.34	4.30	-8.52
CC1CN(C(=O)CC2=C3CCCCN3N=C2)S(=O)(=O)C1	REAL250004852907	0	39	0.0	-16.58	314.76	3.46	-13.12
CC1C(C(=O)N2CC(C)CS2(=O)=O)C1C1CC1	REAL250004852908	0	36	0.0	-12.11	294.54	4.60	-7.51
CC1CN(C(=O)C2CCCC23CC3)S(=O)(=O)C1	REAL250004852909	0	36	0.0	-11.80	281.93	4.14	-7.66
COC1=CN=CC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004852910	0	35	0.0	-15.61	287.33	1.32	-14.29
CC1CN(C(=O)CC2CC3=CC=CC=C3O2)S(=O)(=O)C1	REAL250004852911	0	37	0.0	-16.32	306.00	4.22	-12.10
COCCN1C=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004852912	0	36	0.0	-17.31	300.03	0.81	-16.50
COC1=CC(C)=CC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004852913	0	39	0.0	-15.83	313.49	3.89	-11.94
CC1CN(C(=O)CC2(C3=CC=CC=C3)CC2)S(=O)(=O)C1	REAL250004852914	0	39	0.0	-12.76	320.27	5.95	-6.81
CC1CN(C(=O)C2CC(C)OC2C)S(=O)(=O)C1	REAL250004852915	0	36	0.0	-11.86	282.02	1.77	-10.09
CC1CN(C(=O)C2CC3CC2C2CC23)S(=O)(=O)C1	REAL250004852916	0	37	0.0	-10.98	268.62	4.34	-6.64
CC1CN(C(=O)C2CC3=CC=C(Cl)C=C32)S(=O)(=O)C1	REAL250004852917	0	33	0.0	-13.30	292.93	5.07	-8.23
CCN1C=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=N1	REAL250004852918	0	35	0.0	-27.65	287.03	2.65	-25.00
CC1CN(C(=O)CC2=CC=C(C#N)N=C2)S(=O)(=O)C1	REAL250004852919	0	32	0.0	-16.23	286.84	2.58	-13.65
CC1CN(C(=O)C2=CN=CC(C(F)F)=C2)S(=O)(=O)C1	REAL250004852920	0	31	0.0	-16.94	273.23	2.39	-14.55
CCOC(C(=O)N1CC(C)CS1(=O)=O)C1CCOC1	REAL250004852921	0	40	0.0	-13.96	310.98	2.16	-11.80
CC(C(=O)N1CC(C)CS1(=O)=O)C(C)C(C)(C)C	REAL250004852922	0	43	0.0	-11.11	305.44	4.07	-7.04
CC1CN(C(=O)C=CCCC2=CC=CC=C2)S(=O)(=O)C1	REAL250004852923	0	39	0.0	-14.30	328.42	6.18	-8.12
COC1=CN=C(C(=O)N2CC(C)CS2(=O)=O)C(F)=C1	REAL250004852924	0	32	0.0	-15.91	273.85	2.05	-13.86
CC1=NN(CC(C)C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004852925	0	38	0.0	-16.45	313.60	3.36	-13.09
CC1CN(C(=O)C2=CC=CN(C3CC3)C2=O)S(=O)(=O)C1	REAL250004852926	0	36	0.0	-39.11	299.85	4.29	-34.82
CC1=CN=C(F)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004852927	0	31	0.0	-17.22	268.73	2.07	-15.15
CC1=CC(F)=NC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852928	0	31	0.0	-14.53	264.95	1.93	-12.60
CCOC1CC2(CC2C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004852929	0	40	0.0	-13.50	325.61	3.67	-9.83
CC1CN(C(=O)C2=COC(C#N)=C2)S(=O)(=O)C1	REAL250004852930	0	27	0.0	-14.62	243.97	1.73	-12.89
CC1CN(C(=O)C2=CN(C(F)F)N=C2)S(=O)(=O)C1	REAL250004852931	0	29	0.0	-15.79	257.54	1.03	-14.76
CCCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852932	0	35	0.0	-13.60	296.52	4.97	-8.63
CCOCCCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004852933	0	41	0.0	-13.05	331.05	3.46	-9.59
CC1CN(C(=O)C2=NC=C3CCCCN32)S(=O)(=O)C1	REAL250004852934	0	36	0.0	-19.12	288.07	4.31	-14.81
CCN1C=C(C(=O)N2CC(C)CS2(=O)=O)C(C2CC2)=N1	REAL250004852935	0	39	0.0	-15.68	317.50	4.03	-11.65
CC1CN(C(=O)C2CCC23CCOCC3)S(=O)(=O)C1	REAL250004852936	0	40	0.0	-12.74	300.79	2.82	-9.92
CC1CN(C(=O)C2=CN3C=CN=C3N=C2)S(=O)(=O)C1	REAL250004852937	0	31	0.0	-20.09	273.71	4.30	-15.79
CC1CN(C(=O)C2=CC3=NC=CC=C3C=C2)S(=O)(=O)C1	REAL250004852938	0	34	0.0	-21.79	281.97	3.45	-18.34
CCOC(C(=O)N1CC(C)CS1(=O)=O)C1CCCC1	REAL250004852939	0	42	0.0	-10.04	312.20	5.27	-4.77
CC1CC1C1CC1C(=O)N1CC(C)CS1(=O)=O	REAL250004852940	0	36	0.0	-12.26	294.58	4.63	-7.63
CCN1N=CC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004852941	0	35	0.0	-22.45	284.87	2.54	-19.91
CC1CN(C(=O)C2=CN(CC3CC3)N=C2)S(=O)(=O)C1	REAL250004852942	0	36	0.0	-18.12	297.65	3.33	-14.79
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=NN1CCC#N	REAL250004852943	0	36	0.0	-19.72	306.49	2.81	-16.91
CC1CN(C(=O)C2=CN=C3C=CNC3=C2)S(=O)(=O)C1	REAL250004852944	0	32	0.0	-19.67	265.89	1.26	-18.41
CCC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)N=C1	REAL250004852945	0	37	0.0	-16.36	308.93	3.82	-12.54
CC1CN(C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)S(=O)(=O)C1	REAL250004852946	0	37	0.0	-14.58	282.01	3.23	-11.35
CSC1=NC=CN=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852947	0	31	0.0	-17.07	273.78	2.04	-15.03
CC1CN(C(=O)C2=CN=C(C3CC3)O2)S(=O)(=O)C1	REAL250004852948	0	32	0.0	-16.26	276.49	1.63	-14.63
CC1=NC=C(CC(=O)N2CC(C)CS2(=O)=O)O1	REAL250004852949	0	31	0.0	-16.86	269.98	-0.37	-17.23
CC1CN(C(=O)CC2CCN(C)C2=O)S(=O)(=O)C1	REAL250004852950	0	36	0.0	-20.23	291.12	3.10	-17.13
CC1=CC(C)=C(CC(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852951	0	35	0.0	-13.87	303.82	4.53	-9.34
CC1CN(C(=O)CC2=CC=C(F)C=N2)S(=O)(=O)C1	REAL250004852952	0	31	0.0	-15.22	270.91	2.52	-12.70
CC1CN(C(=O)C=CC2=CC=CC=C2F)S(=O)(=O)C1	REAL250004852953	0	33	0.0	-15.46	287.82	4.56	-10.90
CC1CN(C(=O)C=CC2=CC=C(F)C=C2)S(=O)(=O)C1	REAL250004852954	0	33	0.0	-14.05	288.71	4.58	-9.47
CC1=NC(C(C)C)=NC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852955	0	39	0.0	-14.30	317.09	2.95	-11.35
CC1CN(C(=O)C2=CC=CN3N=CC=C23)S(=O)(=O)C1	REAL250004852956	0	32	0.0	-18.97	279.95	3.01	-15.96
CC1CN(C(=O)C2CCC3=NN=CN3CC2)S(=O)(=O)C1	REAL250004852957	0	38	0.0	-34.50	304.90	5.18	-29.32
CC1CN(C(=O)CC2CCNC2=O)S(=O)(=O)C1	REAL250004852958	0	33	0.0	-20.45	270.04	0.74	-19.71
CC1CN(C(=O)C2CNC(=O)N2C)S(=O)(=O)C1	REAL250004852959	0	32	0.0	-17.44	263.82	-1.20	-18.64
CC1CN(C(=O)C2=CC(=O)N(C)C=N2)S(=O)(=O)C1	REAL250004852960	0	31	0.0	-19.40	265.50	2.89	-16.51
CC1CN(C(=O)C2CN(C)CC(C)O2)S(=O)(=O)C1	REAL250004852961	0	38	0.0	-23.83	300.00	0.74	-23.09
CC1CN(C(=O)C2C3(CC3)C23CC3)S(=O)(=O)C1	REAL250004852962	0	34	0.0	-13.95	287.58	4.75	-9.20
CC1CN(C(=O)C2=C(C(F)F)C=CS2)S(=O)(=O)C1	REAL250004852963	0	29	0.0	-17.59	259.46	3.54	-14.05
CC1CN(C(=O)CC2CCC(C)(C)CO2)S(=O)(=O)C1	REAL250004852964	0	42	0.0	-13.15	321.91	4.09	-9.06
CC1CN(C(=O)CC(C)(C)CC(F)F)S(=O)(=O)C1	REAL250004852965	0	37	0.0	-12.05	288.78	3.69	-8.36
CC1CN(C(=O)C2CCC=CCC2)S(=O)(=O)C1	REAL250004852966	0	36	0.0	-11.30	277.39	4.05	-7.25
CCN1C=CC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004852967	0	36	0.0	-16.84	288.51	4.29	-12.55
CC1CN(C(=O)CN2N=CC3=CC=CN=C32)S(=O)(=O)C1	REAL250004852968	0	34	0.0	-21.97	294.62	2.81	-19.16
CC(C)N1C(=O)CC[C@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004852969	0	39	0.0	-13.88	299.61	2.50	-11.38
COC(=O)[C@@H]1CC[C@@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004852970	0	35	0.0	-15.16	286.72	2.90	-12.26
CC1CN(C(=O)C=CC2=CSC=C2)S(=O)(=O)C1	REAL250004852971	0	30	0.0	-13.79	270.50	3.55	-10.24
CC1CN(C(=O)CC2=CC=C(Cl)C=N2)S(=O)(=O)C1	REAL250004852972	0	31	0.0	-14.83	281.26	2.94	-11.89
CC1CN(C(=O)C2=COC(C(C)(C)C)=N2)S(=O)(=O)C1	REAL250004852973	0	37	0.0	-15.45	305.52	2.04	-13.41
CC1CN(C(=O)C[C@@H]2C[C@H]2C2CC2)S(=O)(=O)C1	REAL250004852974	0	36	0.0	-11.71	295.68	4.89	-6.82
CC1CN(C(=O)CCC2CC(C)(C)CO2)S(=O)(=O)C1	REAL250004852975	0	42	0.0	-13.37	331.20	3.30	-10.07
CC1CN(C(=O)C23CC(C(C)(C)C)(C2)C3)S(=O)(=O)C1	REAL250004852976	0	42	0.0	-11.65	323.61	5.59	-6.06
CC1CN(C(=O)C2CC3CCC(C2)S3)S(=O)(=O)C1	REAL250004852977	0	37	0.0	-15.22	255.97	3.98	-11.24
CC1CN(C(=O)C2=CSC=C2C(F)F)S(=O)(=O)C1	REAL250004852978	0	29	0.0	-17.90	264.90	3.15	-14.75
CC(C)CN1C=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004852979	0	38	0.0	-17.83	301.19	4.07	-13.76
CC1CN(C(=O)CCCCC2=CC=CC=C2)S(=O)(=O)C1	REAL250004852980	0	41	0.0	-13.00	336.95	6.40	-6.60
CC1CN(C(=O)CC2CC(C)(C)CO2)S(=O)(=O)C1	REAL250004852981	0	39	0.0	-14.02	307.55	2.91	-11.11
CC1CN(C(=O)C2CCCC(=O)N2C)S(=O)(=O)C1	REAL250004852982	0	36	0.0	-16.42	284.19	1.59	-14.83
CC1CN(C(=O)CNC(=O)N2CCCC2)S(=O)(=O)C1	REAL250004852983	0	38	0.0	-18.31	310.92	0.70	-17.61
CCN1N=C(C2CC2)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852984	0	39	0.0	-15.74	313.50	3.95	-11.79
CC1=CN2N=CC(C(=O)N3CC(C)CS3(=O)=O)=C2N=C1	REAL250004852985	0	34	0.0	-23.14	287.41	2.77	-20.37
CC1CN(C(=O)CC2CCC3(CCC3)O2)S(=O)(=O)C1	REAL250004852986	0	40	0.0	-14.49	315.23	4.14	-10.35
C=C1CCC(C(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004852987	0	36	0.0	-21.47	287.30	4.44	-17.03
CC1CN(C(=O)C2CCOC3(CCC3)C2)S(=O)(=O)C1	REAL250004852988	0	40	0.0	-23.32	309.97	3.20	-20.12
CC1CN(C(=O)C2CCC=CCCC2)S(=O)(=O)C1	REAL250004852989	0	39	0.0	-20.11	293.76	4.62	-15.49
CC1CN(C(=O)C2=C3CCCC3=NN2C)S(=O)(=O)C1	REAL250004852990	0	36	0.0	-17.24	297.07	2.77	-14.47
CC1CN(C(=O)C2=CC=NN2C2CC2)S(=O)(=O)C1	REAL250004852991	0	33	0.0	-15.11	271.73	2.58	-12.53
CC1=CN=C(F)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852992	0	31	0.0	-15.17	263.54	2.03	-13.14
CC(C(=O)N1CC(C)CS1(=O)=O)C1CCCO1	REAL250004852993	0	36	0.0	-14.87	283.16	1.85	-13.02
CC1CN(C(=O)C2CC3(C2)CC(F)(F)C3)S(=O)(=O)C1	REAL250004852994	0	36	0.0	-12.82	298.91	4.42	-8.40
CC1=NC(C)=C(CC(=O)N2CC(C)CS2(=O)=O)S1	REAL250004852995	0	34	0.0	-15.12	298.81	2.53	-12.59
CC1CN(C(=O)COCC2=CC=CC=N2)S(=O)(=O)C1	REAL250004852996	0	35	0.0	-15.93	298.23	2.81	-13.12
CCN1C=C(Cl)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004852997	0	33	0.0	-16.28	284.17	4.08	-12.20
CC1CN(C(=O)C2CCC3=NNC=C3C2C)S(=O)(=O)C1	REAL250004852998	0	39	0.0	-15.00	308.84	2.51	-12.49
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004852999	0	38	0.0	-16.68	309.48	3.86	-12.82
COC(=O)[C@@H]1C[C@@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004853000	0	32	0.0	-16.91	276.80	2.62	-14.29
CC1CN(C(=O)C2=NNC3=C2CC(C)CC3)S(=O)(=O)C1	REAL250004853001	0	39	0.0	-18.03	308.95	3.29	-14.74
CC1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)C2)S(=O)(=O)C1	REAL250004853002	0	36	0.0	-33.05	292.66	0.01	-33.04
CC1CN(C(=O)[C@@H]2CC=CC[C@H]2C)S(=O)(=O)C1	REAL250004853003	0	36	0.0	-11.62	280.79	3.91	-7.71
CC1CN(C(=O)C2=NSC3=CC=CC=C32)S(=O)(=O)C1	REAL250004853004	0	31	0.0	-17.41	274.31	3.99	-13.42
CC1CN(C(=O)C[C@@H]2C[C@H]2C2=CC=CC=C2)S(=O)(=O)C1	REAL250004853005	0	39	0.0	-13.40	320.91	6.17	-7.23
CC(=O)C1=CN=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853006	0	33	0.0	-19.47	278.87	1.88	-17.59
CC1CN(C(=O)C2C3CCC(=O)C32)S(=O)(=O)C1	REAL250004853007	0	32	0.0	-16.30	268.54	2.73	-13.57
CC1CN(C(=O)C2=NN3CCCC(=O)C3=C2)S(=O)(=O)C1	REAL250004853008	0	35	0.0	-20.75	293.25	2.43	-18.32
CC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004853009	0	37	0.0	-29.20	300.90	4.57	-24.63
CCN1N=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C1CC1	REAL250004853010	0	39	0.0	-18.20	320.58	4.59	-13.61
COC1=NN(C)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853011	0	33	0.0	-18.19	279.33	-1.05	-19.24
CC1CN(C(=O)C2=CC=C3N=CN(C)C3=N2)S(=O)(=O)C1	REAL250004853012	0	34	0.0	-19.57	288.50	4.85	-14.72
CC1=NNC2=C(C(=O)N3CC(C)CS3(=O)=O)C=CC=C12	REAL250004853013	0	35	0.0	-30.21	289.12	2.47	-27.74
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(C)=C1C#N	REAL250004853014	0	36	0.0	-13.67	299.02	4.51	-9.16
CCOC1C(C)C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853015	0	36	0.0	-14.46	291.54	2.63	-11.83
CC1CN(C(=O)C2CN(S(C)(=O)=O)C2)S(=O)(=O)C1	REAL250004853016	0	34	0.0	-18.93	293.98	-1.61	-20.54
CC1CN(C(=O)C2=CN(C)C(=O)N2C)S(=O)(=O)C1	REAL250004853017	0	33	0.0	-30.94	274.21	2.17	-28.77
CC1CN(C(=O)CCN2C=NN=N2)S(=O)(=O)C1	REAL250004853018	0	30	0.0	-19.55	261.96	1.25	-18.30
COC1=CC=C(CCC(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004853019	0	38	0.0	-14.44	319.51	1.58	-12.86
CC1=CC(C)=C(CC(=O)N2CC(C)CS2(=O)=O)C(=O)N1	REAL250004853020	0	38	0.0	-24.24	313.36	2.13	-22.11
CC1CN(C(=O)C=CC2=CN(C)C=N2)S(=O)(=O)C1	REAL250004853021	0	33	0.0	-22.25	284.93	4.04	-18.21
CC1CN(C(=O)CC2CC=CCC2)S(=O)(=O)C1	REAL250004853022	0	36	0.0	-11.81	284.54	4.22	-7.59
CC1CN(C(=O)C2=C(C(F)F)SC=C2)S(=O)(=O)C1	REAL250004853023	0	29	0.0	-14.39	265.48	3.16	-11.23
CC1=CC(C)=NN1CCCC(=O)N1CC(C)CS1(=O)=O	REAL250004853024	0	41	0.0	-17.48	336.60	3.91	-13.57
CC1CN(C(=O)C2=NC=CC3=CC=CN=C32)S(=O)(=O)C1	REAL250004853025	0	33	0.0	-22.88	279.54	3.36	-19.52
CC(C)C1CC(C(=O)N2CC(C)CS2(=O)=O)CCO1	REAL250004853026	0	42	0.0	-23.74	314.63	2.98	-20.76
CC1CN(C(=O)C2=CC=CC3=C2CCOC3)S(=O)(=O)C1	REAL250004853027	0	37	0.0	-15.96	297.44	3.24	-12.72
CC1CN(C(=O)CC2CCCC2(F)F)S(=O)(=O)C1	REAL250004853028	0	35	0.0	-15.31	283.73	3.76	-11.55
COC1(C(=O)N2CC(C)CS2(=O)=O)CS(=O)(=O)C1	REAL250004853029	0	33	0.0	-16.63	274.62	-1.43	-18.06
CC1CN(C(=O)CC2CCC(C3CC3)O2)S(=O)(=O)C1	REAL250004853030	0	40	0.0	-14.60	319.94	4.39	-10.21
CC1CN(C(=O)C2CC[C@@H]3C[C@@H]3CC2)S(=O)(=O)C1	REAL250004853031	0	39	0.0	-11.37	295.82	4.73	-6.64
CC1=CC=C(C#N)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853032	0	33	0.0	-15.67	284.57	4.19	-11.48
CC1=CC(CC(=O)N2CC(C)CS2(=O)=O)=NO1	REAL250004853033	0	31	0.0	-17.99	268.73	2.22	-15.77
COC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CN=C1F	REAL250004853034	0	32	0.0	-15.70	280.53	0.91	-14.79
CC1=CC(Cl)=NC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853035	0	31	0.0	-15.85	278.86	3.72	-12.13
CC1=NOC(CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853036	0	31	0.0	-16.03	269.50	2.22	-13.81
CC1CN(C(=O)C2=CN=C(C3CC3)N=C2N)S(=O)(=O)C1	REAL250004853037	0	36	0.0	-15.19	299.62	1.80	-13.39
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CC=NN2C)S(=O)(=O)C1	REAL250004853038	0	36	0.0	-15.31	301.64	3.09	-12.22
CC1CN(C(=O)C2=CC3=CC=CN3C=N2)S(=O)(=O)C1	REAL250004853039	0	32	0.0	-17.73	272.39	5.94	-11.79
CC1CN(C(=O)C2=C3C=COC3=C(F)C=C2)S(=O)(=O)C1	REAL250004853040	0	32	0.0	-15.85	278.48	3.64	-12.21
C=CC1(CC(=O)N2CC(C)CS2(=O)=O)CCCCC1	REAL250004853041	0	42	0.0	-10.83	307.44	4.84	-5.99
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004853042	0	35	0.0	-15.63	299.71	3.39	-12.24
CC1CN(C(=O)C2=C3OC=CC3=CC(F)=C2)S(=O)(=O)C1	REAL250004853043	0	32	0.0	-18.16	280.50	3.68	-14.48
CC1=C2C=C(C(=O)N3CC(C)CS3(=O)=O)OC2=CC=C1	REAL250004853044	0	35	0.0	-17.37	295.07	5.32	-12.05
CC(C)N1C=CC(CC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853045	0	38	0.0	-18.60	314.82	3.18	-15.42
CC1CN(C(=O)C2=CN(C3CCC3)N=C2)S(=O)(=O)C1	REAL250004853046	0	36	0.0	-15.64	290.28	2.93	-12.71
CC1CN(C(=O)C2=CC3=NC=CC=C3O2)S(=O)(=O)C1	REAL250004853047	0	31	0.0	-18.46	268.95	2.86	-15.60
CC1CN(C(=O)C2=CC=NN2C2CCC2)S(=O)(=O)C1	REAL250004853048	0	36	0.0	-15.05	287.53	3.17	-11.88
CC1=C(C=CC(=O)N2CC(C)CS2(=O)=O)SC=N1	REAL250004853049	0	32	0.0	-15.53	286.87	2.32	-13.21
CC1CN(C(=O)C=CC2=CC=C(Cl)C=C2)S(=O)(=O)C1	REAL250004853050	0	33	0.0	-13.69	299.03	5.03	-8.66
CC1CN(C(=O)C2=CC=CC3=C2OCC3)S(=O)(=O)C1	REAL250004853051	0	34	0.0	-18.97	282.50	3.13	-15.84
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=C(C(C)(C)C)O1	REAL250004853052	0	41	0.0	-14.98	323.78	4.80	-10.18
CC1=CC(CCC(=O)N2CC(C)CS2(=O)=O)=NO1	REAL250004853053	0	34	0.0	-16.30	290.87	2.95	-13.35
CC(C)[N@@H+]1CCCC1C(=O)N1CC(C)CS1(=O)=O	REAL250004853054	0	41	1.0	-31.16	299.63	3.99	-27.17
CC(C)[N@H+]1CCCC1C(=O)N1CC(C)CS1(=O)=O	REAL250004853054	1	41	1.0	-30.62	294.84	3.89	-26.73
CC(C)N1CCCC1C(=O)N1CC(C)CS1(=O)=O	REAL250004853054	1	40	0.0	-12.60	297.55	1.69	-10.91
CC1CN(C(=O)C=CC2=CN=CC(F)=C2)S(=O)(=O)C1	REAL250004853055	0	32	0.0	-14.06	283.61	2.81	-11.25
CC[C@@H]1OCC[C@H]1C(=O)N1CC(C)CS1(=O)=O	REAL250004853056	0	36	0.0	-11.67	280.33	2.03	-9.64
CC1=CC=CC=C1C(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004853057	0	38	0.0	-23.70	305.60	5.21	-18.49
COC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NC=N1	REAL250004853058	0	31	0.0	-13.93	267.90	0.91	-13.02
COC1=NC=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853059	0	31	0.0	-18.99	267.75	-0.31	-19.30
CC1CN(C(=O)[C@@H]2CSCC(=O)N2)S(=O)(=O)C1	REAL250004853060	0	31	0.0	-14.44	264.68	-0.18	-14.62
CC1CN(C(=O)CC(C)(C)C(F)F)S(=O)(=O)C1	REAL250004853061	0	34	0.0	-11.75	274.19	3.13	-8.62
CC1CN(C(=O)[C@H]2CCC(=O)N2C)S(=O)(=O)C1	REAL250004853062	0	33	0.0	-16.20	272.81	1.47	-14.73
CC1CN(C(=O)C2=CC(C(F)F)=NC=N2)S(=O)(=O)C1	REAL250004853063	0	30	0.0	-14.16	270.29	3.31	-10.85
CC1CN(C(=O)C2=CC=C(C(F)(F)F)O2)S(=O)(=O)C1	REAL250004853064	0	29	0.0	-15.38	269.46	3.72	-11.66
CC1CN(C(=O)C2CCCCC2F)S(=O)(=O)C1	REAL250004853065	0	35	0.0	-13.73	276.67	3.62	-10.11
CC1=CN=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=C1	REAL250004853066	0	34	0.0	-18.20	287.90	2.71	-15.49
CC1CN(C(=O)CCNC(=O)C=CCl)S(=O)(=O)C1	REAL250004853067	0	33	0.0	-16.37	300.85	0.57	-15.80
CC1CN(C(=O)C2=C3C=COC3=CC=N2)S(=O)(=O)C1	REAL250004853068	0	31	0.0	-18.31	265.75	2.99	-15.32
CCCC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(=O)N1	REAL250004853069	0	38	0.0	-19.99	321.51	2.20	-17.79
CCOC1=CC=CC(CC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853070	0	38	0.0	-16.87	318.55	1.98	-14.89
CC1=CN=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004853071	0	34	0.0	-16.08	279.68	3.79	-12.29
CC1CN(C(=O)COC2CC[NH+](C)CC2)S(=O)(=O)C1	REAL250004853072	0	42	1.0	-44.28	326.56	3.95	-40.33
CC(C)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(=O)N1	REAL250004853073	0	38	0.0	-23.77	317.07	2.11	-21.66
CC1CN(C(=O)C2=CN=C(F)C(Cl)=C2)S(=O)(=O)C1	REAL250004853074	0	28	0.0	-12.26	258.13	1.73	-10.53
CC1CN(C(=O)C2=CN3CCCCC3=N2)S(=O)(=O)C1	REAL250004853075	0	36	0.0	-19.36	290.03	4.49	-14.87
CC1=NC2=C(C(=O)N3CC(C)CS3(=O)=O)C=CNC2=N1	REAL250004853076	0	34	0.0	-31.50	294.77	1.92	-29.58
CC1=NC2=C(C(=O)N3CC(C)CS3(=O)=O)C=CN=C2N1	REAL250004853076	1	34	0.0	-21.77	288.15	1.99	-19.78
CC1CN(C(=O)C2=CC(C3CC3)=NN2C)S(=O)(=O)C1	REAL250004853077	0	36	0.0	-15.85	291.69	3.09	-12.76
CCC1=C(C)C=C(C(=O)N2CC(C)CS2(=O)=O)C(=O)N1	REAL250004853078	0	38	0.0	-23.79	316.65	1.94	-21.85
CC1CN(C(=O)C2=CC=C(CC3CC3)S2)S(=O)(=O)C1	REAL250004853079	0	36	0.0	-13.71	306.62	5.76	-7.95
CC1CN(C(=O)CC2CCCOCC2)S(=O)(=O)C1	REAL250004853080	0	39	0.0	-12.18	296.48	2.84	-9.34
C=CCN1C=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004853081	0	33	0.0	-15.30	279.29	2.30	-13.00
CC1CN(C(=O)C2=CC=CC(C3(C)CC3)=C2)S(=O)(=O)C1	REAL250004853082	0	39	0.0	-24.29	308.85	5.88	-18.41
CC1CN(C(=O)CC2=CN(C)N=N2)S(=O)(=O)C1	REAL250004853083	0	31	0.0	-21.80	267.07	0.62	-21.18
CC1=NOC(CCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853084	0	34	0.0	-15.04	290.89	3.01	-12.03
CC1CN(C(=O)CC2C(C)(C)C2(C)C)S(=O)(=O)C1	REAL250004853085	0	41	0.0	-11.94	315.51	4.68	-7.26
CC1CN(C(=O)C2CC3(C2)CC(C)(C)C3)S(=O)(=O)C1	REAL250004853086	0	42	0.0	-10.86	321.06	5.30	-5.56
CC1CN(C(=O)[C@H]2C[C@@H](C)CC(C)(C)C2)S(=O)(=O)C1	REAL250004853087	0	44	0.0	-10.86	325.58	5.04	-5.82
CC(C)CC(C(=O)N1CC(C)CS1(=O)=O)C(C)C	REAL250004853088	0	43	0.0	-11.04	318.60	4.72	-6.32
CC1CN(C(=O)C2C3CCC(C3)C2(C)C)S(=O)(=O)C1	REAL250004853089	0	42	0.0	-11.04	301.63	4.72	-6.32
CC1CN(C(=O)CC2=CC=CC(C(N)=O)=C2)S(=O)(=O)C1	REAL250004853090	0	36	0.0	-20.76	307.12	0.81	-19.95
C[C@@H](C(=O)N1CC(C)CS1(=O)=O)N1C=NN=N1	REAL250004853091	0	30	0.0	-30.76	260.64	0.61	-30.15
C=C(F)C1(CC(=O)N2CC(C)CS2(=O)=O)CCC1	REAL250004853092	0	36	0.0	-12.32	290.67	4.06	-8.26
CC1CN(C(=O)C2=CC=C(C#N)C=C2F)S(=O)(=O)C1	REAL250004853093	0	30	0.0	-14.23	271.94	3.66	-10.57
CC1CN(C(=O)C2=CC=NC(C(N)=O)=C2)S(=O)(=O)C1	REAL250004853094	0	32	0.0	-16.71	274.06	-1.71	-18.42
CC1CN(C(=O)C2=CC(C(N)=O)=CC=N2)S(=O)(=O)C1	REAL250004853095	0	32	0.0	-22.28	275.18	-0.65	-22.93
CC1CN(C(=O)COC2(C)CCCC2)S(=O)(=O)C1	REAL250004853096	0	39	0.0	-14.22	304.60	3.91	-10.31
CC1CN(C(=O)C2=CC3=CC=CC=C3C=N2)S(=O)(=O)C1	REAL250004853097	0	34	0.0	-17.09	286.37	4.87	-12.22
CC1CN(C(=O)CCC2CC(F)(F)C2)S(=O)(=O)C1	REAL250004853098	0	35	0.0	-12.78	293.95	4.11	-8.67
CC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)N=C1F	REAL250004853099	0	31	0.0	-17.83	267.02	3.15	-14.68
CC1CN(C(=O)[C@@H]2[C@H]3CCCO[C@H]32)S(=O)(=O)C1	REAL250004853100	0	34	0.0	-13.83	274.56	1.84	-11.99
CC1CN(C(=O)CCC2CC2(C)C)S(=O)(=O)C1	REAL250004853101	0	38	0.0	-11.45	304.14	4.57	-6.88
CC1CN(C(=O)COC2=CC=C(F)C=N2)S(=O)(=O)C1	REAL250004853102	0	32	0.0	-15.77	285.35	1.46	-14.31
CC1CN(C(=O)CC2COCC(C)(C)O2)S(=O)(=O)C1	REAL250004853103	0	40	0.0	-14.32	313.50	2.36	-11.96
CC1CN(C(=O)C2CCOC(C)(C)C2)S(=O)(=O)C1	REAL250004853104	0	39	0.0	-23.59	300.01	2.50	-21.09
CC1CN(C(=O)CCCCC(F)(F)F)S(=O)(=O)C1	REAL250004853105	0	34	0.0	-12.64	293.65	3.81	-8.83
CC1CN(C(=O)[C@H]2C[C@@H](OC(F)F)C2)S(=O)(=O)C1	REAL250004853106	0	33	0.0	-13.46	282.91	1.69	-11.77
CC1CN(C(=O)C2=CC=CC(C(C)(C)C)=N2)S(=O)(=O)C1	REAL250004853107	0	40	0.0	-19.68	317.64	4.98	-14.70
COC1CCCC1C(=O)N1CC(C)CS1(=O)=O	REAL250004853108	0	36	0.0	-12.47	282.28	1.95	-10.52
CC1CN(C(=O)C2CC3CCCC32)S(=O)(=O)C1	REAL250004853109	0	36	0.0	-11.41	277.01	4.16	-7.25
COC(=O)[C@H]1C[C@@H](C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853110	0	35	0.0	-15.59	290.86	3.04	-12.55
CCC1=NC(C(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004853111	0	31	0.0	-16.40	274.22	2.77	-13.63
CC1CN(C(=O)C2CCC3CC3CC2)S(=O)(=O)C1	REAL250004853112	0	39	0.0	-11.21	285.99	4.47	-6.74
CC1CN(C(=O)CC2CCC=CCC2)S(=O)(=O)C1	REAL250004853113	0	39	0.0	-11.09	297.01	4.77	-6.32
CC1CN(C(=O)C2=CCCOCC2)S(=O)(=O)C1	REAL250004853114	0	34	0.0	-13.27	273.29	1.72	-11.55
CC1CN(C(=O)C2=CCCC(C)(C)C2)S(=O)(=O)C1	REAL250004853115	0	39	0.0	-12.05	303.23	4.37	-7.68
CC1CN(C(=O)C=CC2=CC=CN=C2)S(=O)(=O)C1	REAL250004853116	0	32	0.0	-16.44	277.14	2.75	-13.69
CSC1=CC=CC=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004853117	0	36	0.0	-15.68	310.04	4.95	-10.73
CC1CN(C(=O)C2=CC=C(C3CC3)O2)S(=O)(=O)C1	REAL250004853118	0	33	0.0	-15.66	279.55	4.66	-11.00
COC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)C(C)=C1	REAL250004853119	0	39	0.0	-14.67	318.83	3.82	-10.85
CC1CN(C(=O)C2=NN(C)C(C(F)F)=C2)S(=O)(=O)C1	REAL250004853120	0	32	0.0	-18.34	278.82	2.29	-16.05
CC1CN(C(=O)C2=CN=C3SCCN23)S(=O)(=O)C1	REAL250004853121	0	31	0.0	-20.53	267.51	2.25	-18.28
CC1CN(C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)S(=O)(=O)C1	REAL250004853122	0	37	0.0	-12.57	285.52	4.70	-7.87
CC1CN(C(=O)C2CC3CC3CC2C)S(=O)(=O)C1	REAL250004853123	0	39	0.0	-11.34	297.93	4.60	-6.74
CC1CN(C(=O)C2=CN(C)C=CC2=O)S(=O)(=O)C1	REAL250004853124	0	32	0.0	-30.38	270.66	2.76	-27.62
CC1CN(C(=O)C2=CC=C3SC=NC3=C2)S(=O)(=O)C1	REAL250004853125	0	31	0.0	-27.98	273.36	2.77	-25.21
CC1CN(C(=O)CC2=NOC(C3CC3)=C2)S(=O)(=O)C1	REAL250004853126	0	35	0.0	-17.10	298.85	3.85	-13.25
CC1CN(C(=O)C=CC2=CC=CC=C2)S(=O)(=O)C1	REAL250004853127	0	33	0.0	-14.15	280.42	4.57	-9.58
CC1CN(C(=O)C=CC2=CC=CC=C2Cl)S(=O)(=O)C1	REAL250004853128	0	33	0.0	-14.91	296.56	4.95	-9.96
CC1CN(C(=O)C=CC2=CC=CC(F)=C2)S(=O)(=O)C1	REAL250004853129	0	33	0.0	-13.50	286.85	4.65	-8.85
COC1=CC(C#N)=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853130	0	34	0.0	-15.85	296.07	3.03	-12.82
CC1CN(C(=O)COC2CCCCCC2)S(=O)(=O)C1	REAL250004853131	0	42	0.0	-13.70	319.85	4.59	-9.11
CC1CN(C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)S(=O)(=O)C1	REAL250004853132	0	39	0.0	-10.81	290.64	4.69	-6.12
CC1CN(C(=O)C2=CC=C(C3(C)CC3)C=C2)S(=O)(=O)C1	REAL250004853133	0	39	0.0	-14.70	307.17	5.59	-9.11
CC1CN(C(=O)C2=CC=C(OC3CC3)C=C2)S(=O)(=O)C1	REAL250004853134	0	37	0.0	-23.46	303.41	4.03	-19.43
CC1CN(C(=O)C2=NC=CC3=NC=NC=C32)S(=O)(=O)C1	REAL250004853135	0	32	0.0	-15.01	271.54	2.75	-12.26
CC1=NOC=C1CC(=O)N1CC(C)CS1(=O)=O	REAL250004853136	0	31	0.0	-15.59	267.85	2.06	-13.53
CC1CN(C(=O)CC2=C(Cl)C=NN2C)S(=O)(=O)C1	REAL250004853137	0	32	0.0	-15.23	290.19	2.07	-13.16
CC1CN(C(=O)C2=CN3CCOCC3=C2)S(=O)(=O)C1	REAL250004853138	0	35	0.0	-17.53	282.35	2.16	-15.37
CC1CN(C(=O)CC2CCC3CC3C2)S(=O)(=O)C1	REAL250004853139	0	39	0.0	-11.19	298.59	4.97	-6.22
CC1=NSC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853140	0	28	0.0	-14.57	248.89	1.78	-12.79
CC1CN(C(=O)C2=C3C=CC=CN3C=N2)S(=O)(=O)C1	REAL250004853141	0	32	0.0	-23.56	272.11	5.54	-18.02
CC1=CC=CN2N=C(C(=O)N3CC(C)CS3(=O)=O)C=C12	REAL250004853142	0	35	0.0	-20.89	295.09	4.25	-16.64
CC1CN(C(=O)C2=CN=C3C=NN(C)C3=C2)S(=O)(=O)C1	REAL250004853143	0	34	0.0	-16.32	284.08	1.16	-15.16
CCOCCOCCC(=O)N1CC(C)CS1(=O)=O	REAL250004853144	0	39	0.0	-14.44	322.03	1.36	-13.08
CC1CN(C(=O)COC2(C)CCOCC2)S(=O)(=O)C1	REAL250004853145	0	40	0.0	-14.49	310.81	2.14	-12.35
CC1CN(C(=O)[C@@H]2C[C@H]2C2CCCO2)S(=O)(=O)C1	REAL250004853146	0	37	0.0	-14.08	299.01	2.90	-11.18
CC1=CSC(CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853147	0	32	0.0	-13.44	284.43	3.81	-9.63
CC1CN(C(=O)C2CC3(CC3(F)F)C2)S(=O)(=O)C1	REAL250004853148	0	33	0.0	-11.61	282.47	3.90	-7.71
CC1CN(C(=O)C=CC2=NC=CS2)S(=O)(=O)C1	REAL250004853149	0	29	0.0	-16.18	268.04	1.92	-14.26
COC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004853150	0	36	0.0	-14.46	292.86	3.32	-11.14
COC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CS1	REAL250004853151	0	30	0.0	-27.29	263.41	2.71	-24.58
CC1CN(C(=O)C2C(F)(F)C23CCC3)S(=O)(=O)C1	REAL250004853152	0	33	0.0	-14.28	280.91	3.90	-10.38
COCC1(CC(=O)N2CC(C)CS2(=O)=O)CCCC1	REAL250004853153	0	42	0.0	-11.99	320.83	3.35	-8.64
CC1CN(C(=O)C2=NN3C=CNC(=O)C3=C2)S(=O)(=O)C1	REAL250004853154	0	32	0.0	-24.83	279.87	0.52	-24.31
CC1CN(C(=O)CCC(=O)N(C)C)S(=O)(=O)C1	REAL250004853155	0	35	0.0	-17.45	288.41	1.37	-16.08
CC1CN(C(=O)CCC[N+](=O)[O-])S(=O)(=O)C1	REAL250004853156	0	30	0.0	-15.60	261.62	2.27	-13.33
C[C@H](CC1CCCCC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004853157	0	44	0.0	-10.98	327.84	5.50	-5.48
CC1=CC(COCC(=O)N2CC(C)CS2(=O)=O)=NO1	REAL250004853158	0	35	0.0	-16.69	303.22	2.64	-14.05
CCCN1C=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=N1	REAL250004853159	0	38	0.0	-15.29	306.04	3.11	-12.18
CCCN1N=CC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004853160	0	38	0.0	-17.03	307.13	3.08	-13.95
CC1CN(C(=O)COCC(F)(F)F)S(=O)(=O)C1	REAL250004853161	0	29	0.0	-15.83	265.13	1.91	-13.92
CC1CN(C(=O)C2CC3(C2)CC2(CCC2)C3)S(=O)(=O)C1	REAL250004853162	0	43	0.0	-11.24	334.16	6.08	-5.16
CC1CN(C(=O)C2=C3SC=CC3=NC=C2)S(=O)(=O)C1	REAL250004853163	0	31	0.0	-27.19	272.20	2.89	-24.30
CC1CN(C(=O)C2=COC3=C2COC3)S(=O)(=O)C1	REAL250004853164	0	31	0.0	-27.06	262.47	0.73	-26.33
CC1CN(C(=O)C2=CC=C(C3CCC3)N=C2)S(=O)(=O)C1	REAL250004853165	0	38	0.0	-14.38	301.06	3.90	-10.48
CC1CN(C(=O)CN2C=C(C#N)C=N2)S(=O)(=O)C1	REAL250004853166	0	30	0.0	-18.17	272.52	1.92	-16.25
CC1=CN2C=C(C(=O)N3CC(C)CS3(=O)=O)SC2=N1	REAL250004853167	0	32	0.0	-18.10	281.78	4.03	-14.07
CC1CN(C(=O)CCC2=CON=C2)S(=O)(=O)C1	REAL250004853168	0	31	0.0	-14.66	267.45	2.28	-12.38
CC1=CC(C2CC2)=NC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853169	0	38	0.0	-16.03	308.27	4.03	-12.00
CC1CN(C(=O)C2C3CCOCC32)S(=O)(=O)C1	REAL250004853170	0	34	0.0	-13.01	262.73	3.29	-9.72
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CC=NC=C2)S(=O)(=O)C1	REAL250004853171	0	35	0.0	-14.38	293.17	3.67	-10.71
CC1=CC=C(C(C)CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004853172	0	41	0.0	-12.15	327.27	6.00	-6.15
CCC1=C(C(=O)N2CC(C)CS2(=O)=O)C=C(C)O1	REAL250004853173	0	35	0.0	-15.21	284.47	3.64	-11.57
CCC1=CC(C(=O)N2CC(C)CS2(=O)=O)=C(C)O1	REAL250004853174	0	35	0.0	-15.11	284.47	3.65	-11.46
CC1CN(C(=O)C2=C3C(=CC=C2)N=NN3C)S(=O)(=O)C1	REAL250004853175	0	34	0.0	-16.25	282.14	1.50	-14.75
CC1CN(C(=O)C2(F)CCOC2C)S(=O)(=O)C1	REAL250004853176	0	33	0.0	-12.27	261.67	1.10	-11.17
CC1CN(C(=O)[C@@H]2C[C@H]2C2=NN(C)C=C2)S(=O)(=O)C1	REAL250004853177	0	36	0.0	-18.90	302.94	3.21	-15.69
CC1CN(C(=O)C2=COC3=C2C(=O)NCC3)S(=O)(=O)C1	REAL250004853178	0	34	0.0	-26.42	280.27	1.30	-25.12
COC(C(=O)N1CC(C)CS1(=O)=O)C1CCCOC1	REAL250004853179	0	40	0.0	-13.61	310.32	2.11	-11.50
CC1CN(C(=O)C2=CC=C3C(=C2)C=CN3C)S(=O)(=O)C1	REAL250004853180	0	36	0.0	-18.64	297.08	5.03	-13.61
CC1CN(C(=O)C2=C(F)C=C3OC=CC3=C2)S(=O)(=O)C1	REAL250004853181	0	32	0.0	-16.89	278.49	3.61	-13.28
CCC(C)(C)CCCC(=O)N1CC(C)CS1(=O)=O	REAL250004853182	0	43	0.0	-11.23	323.48	4.83	-6.40
CC1=CC=C([C@@H]2C[C@H]2C(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004853183	0	39	0.0	-13.76	321.46	6.03	-7.73
CCCC1=CC(C(=O)N2CC(C)CS2(=O)=O)=C(C)O1	REAL250004853184	0	38	0.0	-14.87	305.97	4.42	-10.45
CC1CN(C(=O)C2=C3C(=CC=N2)C=CN3C)S(=O)(=O)C1	REAL250004853185	0	35	0.0	-21.58	296.34	3.03	-18.55
CCC1=C(C(=O)N2CC(C)CS2(=O)=O)OC=N1	REAL250004853186	0	31	0.0	-16.10	262.60	0.57	-15.53
CC1CN(C(=O)C2=CN=CC(C(C)(C)C)=C2)S(=O)(=O)C1	REAL250004853187	0	40	0.0	-14.67	315.56	3.69	-10.98
CC1CN(C(=O)C2=CC3=NC=CC=C3N=C2)S(=O)(=O)C1	REAL250004853188	0	33	0.0	-26.07	279.06	1.56	-24.51
CC1=C(C(=O)N2CC(C)CS2(=O)=O)N=CS1	REAL250004853189	0	28	0.0	-16.39	247.84	2.14	-14.25
CC1CN(C(=O)C2=CSC3=NC=CN23)S(=O)(=O)C1	REAL250004853190	0	29	0.0	-17.23	269.11	2.76	-14.47
CSC(C(=O)N1CC(C)CS1(=O)=O)C(C)C	REAL250004853191	0	35	0.0	-12.58	284.60	3.20	-9.38
CC1CN(C(=O)C2=CN=C(C(N)=O)C=N2)S(=O)(=O)C1	REAL250004853192	0	31	0.0	-15.27	271.49	-2.32	-17.59
CC1CN(C(=O)C2=CC(C3CCC3)=NN2C)S(=O)(=O)C1	REAL250004853193	0	39	0.0	-15.48	307.21	3.56	-11.92
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(C)=N1	REAL250004853194	0	34	0.0	-14.55	282.23	2.73	-11.82
CC1CN(C(=O)[C@]2(F)C[C@H]2C2=CC=CC=C2)S(=O)(=O)C1	REAL250004853195	0	36	0.0	-13.67	302.64	5.38	-8.29
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=C(F)C=C1	REAL250004853196	0	35	0.0	-11.39	292.28	4.59	-6.80
CC1CN(C(=O)C2CCCC3=NC=NN32)S(=O)(=O)C1	REAL250004853197	0	35	0.0	-19.50	285.93	3.50	-16.00
CCOC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)N=C1	REAL250004853198	0	38	0.0	-16.29	315.94	2.64	-13.65
CCC1=CNC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853199	0	33	0.0	-16.73	267.72	2.46	-14.27
CC1CN(C(=O)C=CC2=CC=C(F)N=C2)S(=O)(=O)C1	REAL250004853200	0	32	0.0	-16.65	283.54	2.69	-13.96
CC1CN(C(=O)C2=CC3=NC=NN3C=C2)S(=O)(=O)C1	REAL250004853201	0	31	0.0	-18.30	274.26	3.62	-14.68
CC1CN(C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)S(=O)(=O)C1	REAL250004853202	0	37	0.0	-24.20	279.93	2.21	-21.99
CC1CN(C(=O)C2=C3C=NN(C)C3=NC=N2)S(=O)(=O)C1	REAL250004853203	0	33	0.0	-15.04	282.56	3.28	-11.76
CC1=CC=C(Cl)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853204	0	32	0.0	-25.46	276.70	4.26	-21.20
CCC(CCOC)C(=O)N1CC(C)CS1(=O)=O	REAL250004853205	0	38	0.0	-12.62	295.43	1.99	-10.63
CC1CN(C(=O)CC2=CC=NN2C)S(=O)(=O)C1	REAL250004853206	0	32	0.0	-15.96	271.31	1.58	-14.38
CC1CN(C(=O)C2=CC=NN2CCF)S(=O)(=O)C1	REAL250004853207	0	32	0.0	-13.47	268.14	1.95	-11.52
CCC1=C(C(=O)N2CC(C)CS2(=O)=O)N=CS1	REAL250004853208	0	31	0.0	-15.30	268.37	2.98	-12.32
CC1CN(C(=O)C2=CN=C3SC=CN23)S(=O)(=O)C1	REAL250004853209	0	29	0.0	-20.03	258.48	2.68	-17.35
CC1=NC=C(CCC(=O)N2CC(C)CS2(=O)=O)S1	REAL250004853210	0	34	0.0	-13.88	299.17	2.83	-11.05
CCCN1C=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853211	0	35	0.0	-19.20	292.44	3.25	-15.95
CCC(C)N1N=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853212	0	38	0.0	-14.43	299.80	3.15	-11.28
C[C@H](CC(F)(F)F)C(=O)N1CC(C)CS1(=O)=O	REAL250004853213	0	31	0.0	-19.51	264.55	2.76	-16.75
CCN1C=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853214	0	33	0.0	-16.25	267.19	3.55	-12.70
CC1CN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)S(=O)(=O)C1	REAL250004853215	0	33	0.0	-22.85	277.15	3.58	-19.27
CC1CN(C(=O)C2=CC3=C(CCCC3)O2)S(=O)(=O)C1	REAL250004853216	0	36	0.0	-16.66	291.81	5.16	-11.50
CC1CN(C(=O)CN2CCNC(=O)C2)S(=O)(=O)C1	REAL250004853217	0	35	0.0	-18.66	284.72	-2.60	-21.26
CC1CN(C(=O)C2NC(=O)CC2C)S(=O)(=O)C1	REAL250004853218	0	33	0.0	-15.54	265.26	-0.55	-16.09
CCC1CC(C(=O)N2CC(C)CS2(=O)=O)CCC1=O	REAL250004853219	0	40	0.0	-25.64	303.54	3.52	-22.12
CC1CN(C(=O)C2=C3C=COC3=CC=C2F)S(=O)(=O)C1	REAL250004853220	0	32	0.0	-19.31	286.08	3.54	-15.77
CC1CN(C(=O)C2CC3(C2)CCOC3)S(=O)(=O)C1	REAL250004853221	0	37	0.0	-12.25	290.33	2.27	-9.98
CC1CN(C(=O)C2=CC=C3CCCC3=N2)S(=O)(=O)C1	REAL250004853222	0	35	0.0	-16.52	285.18	4.55	-11.97
CC1CN(C(=O)C2=COC3=C2CCCC3)S(=O)(=O)C1	REAL250004853223	0	36	0.0	-16.16	285.49	3.94	-12.22
CCC1(CC)CC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853224	0	41	0.0	-10.98	311.65	4.65	-6.33
CC1CN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(C)C)S(=O)(=O)C1	REAL250004853225	0	39	0.0	-11.93	299.69	4.53	-7.40
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=N2)S(=O)(=O)C1	REAL250004853226	0	35	0.0	-17.03	293.45	3.62	-13.41
COC1=CC=NC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853227	0	32	0.0	-18.25	269.15	1.08	-17.17
CC1CN(C(=O)C2=NN3CCNC(=O)C3=C2)S(=O)(=O)C1	REAL250004853228	0	34	0.0	-22.21	287.58	-0.69	-22.90
CC(=O)OCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004853229	0	34	0.0	-15.69	289.55	2.83	-12.86
CC(=O)NC(CC(C)C)C(=O)N1CC(C)CS1(=O)=O	REAL250004853230	0	41	0.0	-17.68	317.12	2.94	-14.74
CC1=C(C)OC(CCC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853231	0	37	0.0	-16.58	312.52	0.97	-15.61
CC1CN(C(=O)C2=CC=CC3=C2CNC3=O)S(=O)(=O)C1	REAL250004853232	0	34	0.0	-16.67	286.75	0.70	-15.97
CC1CN(C(=O)C2=CN(C3COC3)N=N2)S(=O)(=O)C1	REAL250004853233	0	33	0.0	-19.94	280.98	-0.71	-20.65
CC1CN(C(=O)C2=NN(CCF)C=C2)S(=O)(=O)C1	REAL250004853234	0	32	0.0	-18.27	277.53	2.63	-15.64
CC1CN(C(=O)CCC2=CC=C(F)N=C2)S(=O)(=O)C1	REAL250004853235	0	34	0.0	-14.91	293.73	3.05	-11.86
CC1=NC=C(CC(=O)N2CC(C)CS2(=O)=O)S1	REAL250004853236	0	31	0.0	-14.80	279.27	2.00	-12.80
CCCC(CC)CC(=O)N1CC(C)CS1(=O)=O	REAL250004853237	0	40	0.0	-11.15	307.74	4.47	-6.68
CC1CN(C(=O)C2=COC3=C2CSC3)S(=O)(=O)C1	REAL250004853238	0	31	0.0	-26.57	272.66	2.89	-23.68
CC1=CC=C2OC=C(C(=O)N3CC(C)CS3(=O)=O)C2=C1	REAL250004853239	0	35	0.0	-16.22	293.18	4.41	-11.81
CC1=CC=C2C(C(=O)N3CC(C)CS3(=O)=O)=COC2=C1	REAL250004853240	0	35	0.0	-27.22	292.74	4.55	-22.67
CC1CN(C(=O)C2C(F)(F)C23CC3)S(=O)(=O)C1	REAL250004853241	0	30	0.0	-14.87	268.07	3.42	-11.45
CC1CN(C(=O)C(F)C2=CC=C(F)C=C2)S(=O)(=O)C1	REAL250004853242	0	32	0.0	-13.20	280.00	4.19	-9.01
C=CCOC(=O)NCC(=O)N1CC(C)CS1(=O)=O	REAL250004853243	0	34	0.0	-14.64	295.29	-0.35	-14.99
COCC1=C(C(=O)N2CC(C)CS2(=O)=O)OC=C1	REAL250004853244	0	33	0.0	-15.50	279.44	2.06	-13.44
CC1CN(C(=O)C2=CN(CCCF)N=N2)S(=O)(=O)C1	REAL250004853245	0	34	0.0	-22.50	293.46	2.04	-20.46
CC1CN(C(=O)C2=CC3=C(S2)N(C)N=C3)S(=O)(=O)C1	REAL250004853246	0	32	0.0	-23.82	284.65	2.40	-21.42
CC1CN(C(=O)C2CC3C=CCC(C3)C2)S(=O)(=O)C1	REAL250004853247	0	40	0.0	-21.30	302.57	4.70	-16.60
COC1=CN=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853248	0	32	0.0	-15.43	268.58	0.74	-14.69
CC1CN(C(=O)C[C@H]2COC(=O)N2)S(=O)(=O)C1	REAL250004853249	0	31	0.0	-18.66	263.72	-1.56	-20.22
CC1=CNC(CCC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853250	0	35	0.0	-17.38	295.27	2.11	-15.27
COC(C(=O)N1CC(C)CS1(=O)=O)C1CC(F)(F)C1	REAL250004853251	0	36	0.0	-12.83	295.84	3.65	-9.18
CC1CN(C(=O)COC2CCCOC2)S(=O)(=O)C1	REAL250004853252	0	37	0.0	-14.47	298.59	1.74	-12.73
CC1CN(C(=O)C2CC(C)(C(C)(C)C)C2)S(=O)(=O)C1	REAL250004853253	0	44	0.0	-10.86	316.20	4.80	-6.06
CC1=CC(CCC(=O)N2CC(C)CS2(=O)=O)=NN1C	REAL250004853254	0	38	0.0	-17.73	316.26	2.99	-14.74
CC1CN(C(=O)C2=NN(C)C(F)=C2)S(=O)(=O)C1	REAL250004853255	0	29	0.0	-15.44	256.09	1.58	-13.86
CC1CN(C(=O)C2C(C)(C)C2(F)F)S(=O)(=O)C1	REAL250004853256	0	32	0.0	-13.69	269.15	3.10	-10.59
CC1CN(C(=O)C2=CC=C3C(=O)NCC3=C2)S(=O)(=O)C1	REAL250004853257	0	34	0.0	-17.49	286.51	0.74	-16.75
CC1CN(C(=O)C2=NC=C(Cl)C=N2)S(=O)(=O)C1	REAL250004853258	0	27	0.0	-15.53	252.86	2.37	-13.16
CC1CN(C(=O)CC2=CC=C(C#N)C=C2F)S(=O)(=O)C1	REAL250004853259	0	33	0.0	-15.82	298.80	4.45	-11.37
CCC(CC(=O)N1CC(C)CS1(=O)=O)C1CC1	REAL250004853260	0	38	0.0	-11.01	297.93	4.47	-6.54
CC1CN(C(=O)C2=CC=C3CCOCC3=C2)S(=O)(=O)C1	REAL250004853261	0	37	0.0	-15.06	297.94	3.35	-11.71
CC(=O)C1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1F	REAL250004853262	0	34	0.0	-22.92	286.49	3.57	-19.35
CC1CN(C(=O)C2CC3(CC(=O)N3)C2)S(=O)(=O)C1	REAL250004853263	0	34	0.0	-15.50	282.66	-0.80	-16.30
CC1CN(C(=O)C2CCC3=NN=NN3C2)S(=O)(=O)C1	REAL250004853264	0	34	0.0	-26.21	282.89	1.50	-24.71
COCN1N=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853265	0	33	0.0	-16.94	273.69	-0.43	-17.37
CC1CN(C(=O)CN2N=NN=C2C2CC2)S(=O)(=O)C1	REAL250004853266	0	34	0.0	-19.47	294.34	1.90	-17.57
CCN1C=C(Cl)C(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853267	0	32	0.0	-18.44	284.92	3.10	-15.34
CC1CN(C(=O)C=CC2=CC=NC=N2)S(=O)(=O)C1	REAL250004853268	0	31	0.0	-17.32	272.77	2.86	-14.46
CCC(C(=O)N1CC(C)CS1(=O)=O)C1CCOCC1	REAL250004853269	0	42	0.0	-11.87	317.58	2.94	-8.93
CC1CN(C(=O)[C@H]2C[C@](O)(C#N)C2)S(=O)(=O)C1	REAL250004853270	0	31	0.0	-14.14	268.10	-0.74	-14.88
CC1CN(C(=O)CCC2CCC(=O)NC2)S(=O)(=O)C1	REAL250004853271	0	39	0.0	-16.56	310.51	1.08	-15.48
CC1CN(C(=O)C(F)CC2CCCC2)S(=O)(=O)C1	REAL250004853272	0	38	0.0	-12.76	303.26	4.43	-8.33
CC1CN(C(=O)C2CC3(C2)CCCO3)S(=O)(=O)C1	REAL250004853273	0	37	0.0	-11.52	286.80	2.32	-9.20
CC1CN(C(=O)C2=CC=C3CNC(=O)C3=C2)S(=O)(=O)C1	REAL250004853274	0	34	0.0	-22.09	282.91	0.58	-21.51
COC1C[C@@H]2CC(C(=O)N3CC(C)CS3(=O)=O)C[C@H]12	REAL250004853275	0	40	0.0	-11.69	306.82	3.15	-8.54
CC1=CC2=C(C(=O)N3CC(C)CS3(=O)=O)C=CC=C2O1	REAL250004853276	0	35	0.0	-28.64	289.47	4.51	-24.13
CC1CN(C(=O)[C@H]2CCC3=CC=CC=C32)S(=O)(=O)C1	REAL250004853277	0	36	0.0	-14.32	292.99	5.04	-9.28
CC1CN(C(=O)CC23CCC(CC2)C3(C)C)S(=O)(=O)C1	REAL250004853278	0	45	0.0	-10.92	323.65	5.33	-5.59
CC1CN(C(=O)C2CCC3(CCC3)CC2)S(=O)(=O)C1	REAL250004853279	0	42	0.0	-11.11	314.87	5.18	-5.93
CC1CN(C(=O)C2=C3C=CSC3=CC=C2)S(=O)(=O)C1	REAL250004853280	0	32	0.0	-14.98	279.71	4.55	-10.43
CC1CN(C(=O)C2=CC=C3C=CSC3=C2)S(=O)(=O)C1	REAL250004853281	0	32	0.0	-14.72	281.21	4.63	-10.09
COC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CC(C)=N1	REAL250004853282	0	35	0.0	-17.14	289.20	0.49	-16.65
COCCC(C)(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004853283	0	41	0.0	-11.62	312.12	2.53	-9.09
CCSC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004853284	0	32	0.0	-13.48	269.88	3.06	-10.42
CC1CN(C(=O)CC2COCCO2)S(=O)(=O)C1	REAL250004853285	0	34	0.0	-14.66	276.01	1.05	-13.61
CC1CN(C(=O)CC(C)(C)C(C)(F)F)S(=O)(=O)C1	REAL250004853286	0	37	0.0	-12.73	287.97	3.53	-9.20
CCC1(C)CC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853287	0	38	0.0	-11.05	291.75	4.16	-6.89
CC1CN(C(=O)CCC=CBr)S(=O)(=O)C1	REAL250004853288	0	29	0.0	-11.39	266.81	3.13	-8.26
CC(CC(=O)N1CC(C)CS1(=O)=O)C(F)F	REAL250004853289	0	31	0.0	-12.47	260.66	2.68	-9.79
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=C(C)C=N1	REAL250004853290	0	34	0.0	-14.48	278.60	2.70	-11.78
CC1=CC(F)=CC(C(C)C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853291	0	38	0.0	-27.24	316.64	5.09	-22.15
CC1CN(C(=O)C2CCCC3=CC=NN32)S(=O)(=O)C1	REAL250004853292	0	36	0.0	-19.01	291.14	2.80	-16.21
CC1CN(C(=O)C2=CN=C3CCCC3=C2)S(=O)(=O)C1	REAL250004853293	0	35	0.0	-16.14	280.83	3.22	-12.92
CC1=NC(C2CC2)=NC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853294	0	37	0.0	-14.85	306.16	3.43	-11.42
CC1CN(C(=O)CC2OCCC2(C)C)S(=O)(=O)C1	REAL250004853295	0	39	0.0	-14.28	302.72	2.97	-11.31
CC1=NN=C(CCC(=O)N2CC(C)CS2(=O)=O)N1C	REAL250004853296	0	37	0.0	-21.31	309.36	3.67	-17.64
CCC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=N1	REAL250004853297	0	36	0.0	-15.00	297.22	2.38	-12.62
CC1CN(C(=O)[C@@H]2CO[C@@H]3CCCC[C@@H]32)S(=O)(=O)C1	REAL250004853298	0	40	0.0	-12.21	300.31	2.74	-9.47
CC1CN(C(=O)[C@@H]2CC[C@H]3[C@@H](C2)C3(F)F)S(=O)(=O)C1	REAL250004853299	0	36	0.0	-26.16	291.35	4.70	-21.46
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NC(C)=N1	REAL250004853300	0	33	0.0	-15.42	279.12	2.96	-12.46
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=NS1	REAL250004853301	0	28	0.0	-14.29	250.80	1.66	-12.63
CC1CN(C(=O)C2=NNC3=C2COC3(C)C)S(=O)(=O)C1	REAL250004853302	0	37	0.0	-16.47	303.27	0.97	-15.50
CC1CN(C(=O)C2=C3COC(C)(C)C3=NN2)S(=O)(=O)C1	REAL250004853302	1	37	0.0	-15.98	300.45	0.81	-15.17
CC1CN(C(=O)C=CC2=CN=CC=N2)S(=O)(=O)C1	REAL250004853303	0	31	0.0	-17.32	272.64	1.20	-16.12
CC1CN(C(=O)C2=CN(C3CCCC3)N=C2)S(=O)(=O)C1	REAL250004853304	0	39	0.0	-16.78	307.68	3.55	-13.23
CCCC1=NC(C(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004853305	0	34	0.0	-16.17	295.72	3.54	-12.63
CC1=NN(C)C(C(=O)N2CC(C)CS2(=O)=O)=C1Cl	REAL250004853306	0	32	0.0	-14.72	290.42	2.01	-12.71
CC1CN(C(=O)C2=CN=C(F)C(F)=C2)S(=O)(=O)C1	REAL250004853307	0	28	0.0	-12.75	248.23	1.29	-11.46
COC(=O)C(OC)C(=O)N1CC(C)CS1(=O)=O	REAL250004853308	0	32	0.0	-16.79	273.88	2.23	-14.56
COC(=O)[C@@H]1C[C@]1(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004853309	0	35	0.0	-17.08	286.31	3.73	-13.35
CC1CN(C(=O)[C@@H]2CCC3=CC=CC=C32)S(=O)(=O)C1	REAL250004853310	0	36	0.0	-14.10	294.47	5.02	-9.08
COC1=CC=NC(C(=O)N2CC(C)CS2(=O)=O)=C1F	REAL250004853311	0	32	0.0	-19.12	274.42	1.98	-17.14
CC1CN(C(=O)C2=NN(CC#N)C=C2)S(=O)(=O)C1	REAL250004853312	0	30	0.0	-26.85	270.36	2.22	-24.63
CC1CN(C(=O)C2=CC=C3CCOC3=C2)S(=O)(=O)C1	REAL250004853313	0	34	0.0	-18.96	276.61	2.95	-16.01
CC1CN(C(=O)CC2C[C@@H]3COC[C@H]23)S(=O)(=O)C1	REAL250004853314	0	37	0.0	-12.91	292.11	2.40	-10.51
CC1CN(C(=O)CN2N=NC(C3CC3)=N2)S(=O)(=O)C1	REAL250004853315	0	34	0.0	-17.40	294.78	1.58	-15.82
CC1=CC(=O)N(CCC(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004853316	0	37	0.0	-20.97	314.40	3.44	-17.53
CCN1C=NC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853317	0	31	0.0	-22.33	265.73	3.51	-18.82
CC1CN(C(=O)C2=CC=NN2CC#N)S(=O)(=O)C1	REAL250004853318	0	30	0.0	-16.69	261.22	1.57	-15.12
CC(C)CC(F)C(=O)N1CC(C)CS1(=O)=O	REAL250004853319	0	34	0.0	-12.95	278.04	3.10	-9.85
C=C(Cl)CCC(=O)N1CC(C)CS1(=O)=O	REAL250004853320	0	29	0.0	-12.05	262.36	2.95	-9.10
CC(CC1CCC1)C(=O)N1CC(C)CS1(=O)=O	REAL250004853321	0	38	0.0	-21.37	296.02	4.71	-16.66
CC1CN(C(=O)CCCC2CCC2)S(=O)(=O)C1	REAL250004853322	0	38	0.0	-11.75	303.77	4.68	-7.07
CC1CN(C(=O)C2CCC[N@H+](C)C2)S(=O)(=O)C1	REAL250004853323	0	38	1.0	-55.01	293.41	3.81	-51.20
CC1CN(C(=O)C2CCC[N@@H+](C)C2)S(=O)(=O)C1	REAL250004853323	1	38	1.0	-55.05	293.40	3.80	-51.25
CC(CN1C=CN=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004853324	0	35	0.0	-14.30	287.82	3.80	-10.50
CC1CN(C(=O)C=CCOC2=CC=CC=C2)S(=O)(=O)C1	REAL250004853325	0	37	0.0	-15.19	315.49	4.20	-10.99
CC1CN(C(=O)C2=CN=C3OC=CC3=C2)S(=O)(=O)C1	REAL250004853326	0	31	0.0	-20.50	262.35	0.32	-20.18
C=CCC(C)(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004853327	0	38	0.0	-10.69	293.37	4.07	-6.62
CC1CN(C(=O)[C@H]2C[C@@H](OC(C)(C)C)C2)S(=O)(=O)C1	REAL250004853328	0	42	0.0	-12.80	327.96	3.49	-9.31
CCC(CC(=O)N1CC(C)CS1(=O)=O)C1CCC1	REAL250004853329	0	41	0.0	-11.00	311.51	4.92	-6.08
CC1=NC=CC=C1C=CC(=O)N1CC(C)CS1(=O)=O	REAL250004853330	0	35	0.0	-15.14	295.02	3.26	-11.88
CC1=CN=CC=C1C=CC(=O)N1CC(C)CS1(=O)=O	REAL250004853331	0	35	0.0	-14.49	293.30	3.35	-11.14
CC(=CC1=CC=CS1)C(=O)N1CC(C)CS1(=O)=O	REAL250004853332	0	33	0.0	-13.27	287.33	3.73	-9.54
CC1CN(C(=O)C2CC3CCC(C3)C2)S(=O)(=O)C1	REAL250004853333	0	39	0.0	-10.23	259.72	4.27	-5.96
CC1CN(C(=O)C2CC(=O)C2(C)C)S(=O)(=O)C1	REAL250004853334	0	34	0.0	-12.23	274.53	2.48	-9.75
CCCC1=C(C(=O)N2CC(C)CS2(=O)=O)OC=N1	REAL250004853335	0	34	0.0	-15.95	284.10	1.35	-14.60
CC1=CC=C(C)C(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853336	0	34	0.0	-18.85	287.91	2.37	-16.48
CC1CN(C(=O)[C@H]2C[C@H](N3C=CN=N3)C2)S(=O)(=O)C1	REAL250004853337	0	35	0.0	-15.66	285.22	1.75	-13.91
CCCC1=CC=C(CC(=O)N2CC(C)CS2(=O)=O)C=C1	REAL250004853338	0	41	0.0	-13.35	336.93	6.25	-7.10
CC(C)N1C=CC(C(=O)N2CC(C)CS2(=O)=O)=CC1=O	REAL250004853339	0	38	0.0	-35.26	302.86	3.71	-31.55
C=CC1(CC(=O)N2CC(C)CS2(=O)=O)CCOCC1	REAL250004853340	0	40	0.0	-11.91	300.71	2.46	-9.45
CC(=CC1=CC=C(F)C=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004853341	0	36	0.0	-12.97	306.78	5.02	-7.95
CC1CN(C(=O)C2=CC=C(C(=O)CF)C=C2)S(=O)(=O)C1	REAL250004853342	0	34	0.0	-33.83	291.51	3.73	-30.10
CC1CN(C(=O)C2=C3C=CNC3=CN=C2)S(=O)(=O)C1	REAL250004853343	0	32	0.0	-20.97	271.35	1.42	-19.55
CC1CN(C(=O)CC2CCCC(C#N)C2)S(=O)(=O)C1	REAL250004853344	0	39	0.0	-14.21	311.05	4.63	-9.58
CC1CN(C(=O)CC2CCN3C=NC=C3C2)S(=O)(=O)C1	REAL250004853345	0	39	0.0	-17.08	309.66	5.00	-12.08
CC1CN(C(=O)CCC2=NC=C(F)C=N2)S(=O)(=O)C1	REAL250004853346	0	33	0.0	-13.96	288.83	2.15	-11.81
CC1CN(C(=O)C2=CN=CC3=C2CCCC3)S(=O)(=O)C1	REAL250004853347	0	38	0.0	-21.52	295.05	3.75	-17.77
CC1=CC=CN2N=CC(C(=O)N3CC(C)CS3(=O)=O)=C12	REAL250004853348	0	35	0.0	-20.15	290.77	3.49	-16.66
CC1CN(C(=O)C2=CC=CC3=CN=NN32)S(=O)(=O)C1	REAL250004853349	0	31	0.0	-24.59	273.62	1.55	-23.04
CC1=C2N=C(C(=O)N3CC(C)CS3(=O)=O)C=CN2N=C1	REAL250004853350	0	34	0.0	-18.36	289.70	4.00	-14.36
CC1CN(C(=O)C2=C3SN=CC3=CC=C2)S(=O)(=O)C1	REAL250004853351	0	31	0.0	-19.25	277.14	3.41	-15.84
CC1CN(C(=O)C2=CC=C(C(F)F)C=N2)S(=O)(=O)C1	REAL250004853352	0	31	0.0	-16.15	272.82	3.49	-12.66
CC1=CC=CN=C1C=CC(=O)N1CC(C)CS1(=O)=O	REAL250004853353	0	35	0.0	-17.79	295.43	3.58	-14.21
CCC1=CSC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853354	0	32	0.0	-13.10	272.44	3.64	-9.46
CC(C)C1CC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853355	0	38	0.0	-11.40	297.95	4.31	-7.09
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NNC1=O	REAL250004853356	0	31	0.0	-14.96	265.25	0.13	-14.83
CC1CN(C(=O)C2=C3C=CC=CN3N=N2)S(=O)(=O)C1	REAL250004853357	0	31	0.0	-26.16	267.51	2.25	-23.91
CC1CN(C(=O)CC2CCC(C)C(C)C2)S(=O)(=O)C1	REAL250004853358	0	44	0.0	-11.27	319.99	5.04	-6.23
CC1CN(C(=O)C2=NC=CC3=NC=CC=C32)S(=O)(=O)C1	REAL250004853359	0	33	0.0	-17.13	276.53	3.00	-14.13
CC1CN(C(=O)CC2=CN=CN=C2)S(=O)(=O)C1	REAL250004853360	0	30	0.0	-14.88	262.18	2.04	-12.84
CC1CN(C(=O)C=CC2=CC=CC=C2)S(=O)(=O)C1	REAL250004853361	0	33	0.0	-14.15	280.42	4.57	-9.58
CC1CN(C(=O)C2=CSC3=CN=CN32)S(=O)(=O)C1	REAL250004853362	0	29	0.0	-15.39	268.81	3.37	-12.02
CC1CN(C(=O)C2CCCC3=C2N(C)N=N3)S(=O)(=O)C1	REAL250004853363	0	38	0.0	-17.23	304.22	1.75	-15.48
CC(C)C1=C(F)C(C(=O)N2CC(C)CS2(=O)=O)=CC=C1	REAL250004853364	0	38	0.0	-16.73	311.27	5.19	-11.54
CC(C)C1=CC=C(F)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853365	0	38	0.0	-15.95	312.63	5.22	-10.73
CC1=NC(C#N)=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853366	0	32	0.0	-13.40	279.35	2.31	-11.09
CC1CN(C(=O)C2=CN=C(C(C)(C)C)O2)S(=O)(=O)C1	REAL250004853367	0	37	0.0	-24.85	304.37	0.95	-23.90
CC1CN(C(=O)C2=CC3=CC=CC=C3C2)S(=O)(=O)C1	REAL250004853368	0	34	0.0	-23.54	281.46	5.30	-18.24
CC1CN(C(=O)C2=CN=CN(C)C2=O)S(=O)(=O)C1	REAL250004853369	0	31	0.0	-34.95	272.79	2.05	-32.90
C=CCCC(CC(C)C)C(=O)N1CC(C)CS1(=O)=O	REAL250004853370	0	44	0.0	-21.58	331.40	5.39	-16.19
C=CCC(CC(C)C)C(=O)N1CC(C)CS1(=O)=O	REAL250004853371	0	41	0.0	-22.41	318.41	4.84	-17.57
CC1CN(C(=O)C2=CN=C3N=CC=CN23)S(=O)(=O)C1	REAL250004853372	0	31	0.0	-23.97	261.18	4.06	-19.91
C#CC1=CC=CC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853373	0	31	0.0	-17.96	267.95	4.27	-13.69
C[C@@H](C(=O)N1CC(C)CS1(=O)=O)C1=CC=C(F)C=C1	REAL250004853374	0	35	0.0	-11.86	289.45	4.70	-7.16
CC1CN(C(=O)[C@H]2C[C@@H](C3=CC=CC=C3)C2)S(=O)(=O)C1	REAL250004853375	0	39	0.0	-12.61	312.82	5.87	-6.74
CC1CN(C(=O)C2CC3(CC3F)C2)S(=O)(=O)C1	REAL250004853376	0	33	0.0	-13.00	276.47	3.85	-9.15
CC1CN(C(=O)C2=NN3CC(F)CC3=C2)S(=O)(=O)C1	REAL250004853377	0	33	0.0	-19.42	279.94	2.56	-16.86
COC1=CC=CC(CCC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853378	0	38	0.0	-15.72	320.34	1.60	-14.12
CC1CN(C(=O)C2=NN(C)C3=C2COCC3)S(=O)(=O)C1	REAL250004853379	0	37	0.0	-20.59	301.67	1.62	-18.97
CC1=CC=CC([C@@H](C)C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853380	0	38	0.0	-23.26	309.05	5.38	-17.88
COC1=CC(C)=C(C(=O)N2CC(C)CS2(=O)=O)C=N1	REAL250004853381	0	35	0.0	-14.76	290.68	0.50	-14.26
CC1CN(C(=O)C[C@@H]2CC=CCC2)S(=O)(=O)C1	REAL250004853382	0	36	0.0	-11.56	283.02	4.26	-7.30
CC1CN(C(=O)C2=CC3=C(C=CS3)N2C)S(=O)(=O)C1	REAL250004853383	0	33	0.0	-17.46	282.13	3.81	-13.65
CC1=C(C(=O)N2CC(C)CS2(=O)=O)C=NN1C1CCC1	REAL250004853384	0	39	0.0	-17.37	311.05	3.66	-13.71
COCCOCC=CC(=O)N1CC(C)CS1(=O)=O	REAL250004853385	0	37	0.0	-16.26	314.82	0.89	-15.37
CC1=CCC(C(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004853386	0	36	0.0	-20.72	287.10	4.26	-16.46
CC[C@H](CC(=O)N1CC(C)CS1(=O)=O)C(C)C	REAL250004853387	0	40	0.0	-10.96	299.23	4.09	-6.87
CC1=C(CC(=O)N2CC(C)CS2(=O)=O)SC=C1	REAL250004853388	0	32	0.0	-13.53	281.94	3.72	-9.81
CCC(C(=O)N1CC(C)CS1(=O)=O)N1C=NC=N1	REAL250004853389	0	34	0.0	-14.83	286.45	3.58	-11.25
CC1=NN(CC(=O)N2CC(C)CS2(=O)=O)C(C)=C1C	REAL250004853390	0	38	0.0	-18.30	312.63	3.08	-15.22
CC(=O)C1=NC(C(=O)N2CC(C)CS2(=O)=O)=CS1	REAL250004853391	0	30	0.0	-22.76	275.75	2.00	-20.76
CC1CN(C(=O)C=CC2CCCO2)S(=O)(=O)C1	REAL250004853392	0	34	0.0	-14.35	280.67	1.94	-12.41
CC1CN(C(=O)C2=CN3N=CC=C3C=C2)S(=O)(=O)C1	REAL250004853393	0	32	0.0	-17.82	279.46	2.96	-14.86
CC1CN(C(=O)C2CCCC3=NN=CN32)S(=O)(=O)C1	REAL250004853394	0	35	0.0	-18.62	284.37	3.99	-14.63
CC1CN(C(=O)CC2CCCC(C)(C)O2)S(=O)(=O)C1	REAL250004853395	0	42	0.0	-13.38	319.87	4.16	-9.22
CCN1C(=O)CCC1C(=O)N1CC(C)CS1(=O)=O	REAL250004853396	0	36	0.0	-16.17	294.84	2.38	-13.79
CC1CN(C(=O)C2=CC=NC3=C2CCC3)S(=O)(=O)C1	REAL250004853397	0	35	0.0	-24.13	280.76	3.20	-20.93
COC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=CN=C1	REAL250004853398	0	35	0.0	-15.40	290.87	2.42	-12.98
CC1=CC(CCC(=O)N2CC(C)CS2(=O)=O)=CC(C)=N1	REAL250004853399	0	40	0.0	-14.68	332.03	4.29	-10.39
CC1CN(C(=O)CCC2=CC=CC(=O)N2)S(=O)(=O)C1	REAL250004853400	0	35	0.0	-19.40	298.59	1.63	-17.77
CC1=NN(C2CCC2)C=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853401	0	39	0.0	-26.69	311.11	3.53	-23.16
CCC1=C(C)SC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853402	0	35	0.0	-14.12	296.91	4.39	-9.73
CC1CN(C(=O)C2CCOC(=O)CC2)S(=O)(=O)C1	REAL250004853403	0	35	0.0	-31.91	283.54	3.09	-28.82
CC1CN(C(=O)CCCCCF)S(=O)(=O)C1	REAL250004853404	0	34	0.0	-12.93	282.11	3.56	-9.37
CCN1N=NC(C(=O)N2CC(C)CS2(=O)=O)=C1C	REAL250004853405	0	34	0.0	-21.14	282.35	1.56	-19.58
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CN(C)C1=O	REAL250004853406	0	35	0.0	-25.02	287.17	2.58	-22.44
CC1CN(C(=O)CC2CCCC(F)(F)C2)S(=O)(=O)C1	REAL250004853407	0	38	0.0	-14.26	303.55	4.43	-9.83
CC1=NN=NN1CC(=O)N1CC(C)CS1(=O)=O	REAL250004853408	0	30	0.0	-19.43	261.88	0.44	-18.99
CC1CN(C(=O)CC2CC(C(F)F)C2)S(=O)(=O)C1	REAL250004853409	0	35	0.0	-13.10	294.30	4.01	-9.09
CC1=CC(Cl)=C(C(=O)N2CC(C)CS2(=O)=O)S1	REAL250004853410	0	29	0.0	-23.63	270.39	3.82	-19.81
CC1CN(C(=O)CC2=CN=NN2C)S(=O)(=O)C1	REAL250004853411	0	31	0.0	-18.15	266.92	0.35	-17.80
CC1CN(C(=O)C2=CC(Cl)=NC=C2C#N)S(=O)(=O)C1	REAL250004853412	0	29	0.0	-13.72	276.26	2.18	-11.54
CC1CN(C(=O)C2=CC=CC3=C2C(=O)NC3)S(=O)(=O)C1	REAL250004853413	0	34	0.0	-26.45	286.49	1.27	-25.18
CC1CN(C(=O)C2=CC=C(CC3CC3)C=C2)S(=O)(=O)C1	REAL250004853414	0	39	0.0	-23.37	316.90	6.41	-16.96
CC1CN(C(=O)C2=NC=C(F)C=N2)S(=O)(=O)C1	REAL250004853415	0	27	0.0	-15.69	242.49	1.95	-13.74
CC1CN(C(=O)C2=CN=C3CCCCC3=C2)S(=O)(=O)C1	REAL250004853416	0	38	0.0	-14.38	301.14	3.97	-10.41
CC1CN(C(=O)C2=CC=NN2CC2CC2)S(=O)(=O)C1	REAL250004853417	0	36	0.0	-14.60	293.21	3.40	-11.20
CC1CN(C(=O)C2CCOCC2(C)C)S(=O)(=O)C1	REAL250004853418	0	39	0.0	-11.66	291.46	2.13	-9.53
CC1CN(C(=O)C2=CC=CC3=NN=CN32)S(=O)(=O)C1	REAL250004853419	0	31	0.0	-20.28	273.07	4.14	-16.14
CC1CN(C(=O)C2=C(C(F)F)C=NN2C)S(=O)(=O)C1	REAL250004853420	0	32	0.0	-17.12	283.52	1.91	-15.21
CC1=NN(C2CCC2)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853421	0	39	0.0	-15.09	309.33	3.76	-11.33
CC1CN(C(=O)C2CCC(F)(F)CO2)S(=O)(=O)C1	REAL250004853422	0	33	0.0	-14.75	272.25	2.68	-12.07
CC1CN(C(=O)CC2OCCCC2(C)C)S(=O)(=O)C1	REAL250004853423	0	42	0.0	-13.31	316.26	3.78	-9.53
CC1CN(C(=O)CCC2COC(C)(C)O2)S(=O)(=O)C1	REAL250004853424	0	40	0.0	-13.87	324.18	2.20	-11.67
CC1=NN(CC(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004853425	0	30	0.0	-17.64	264.86	0.04	-17.60
CC1CN(C(=O)C2=CC=C3C=COC3=C2)S(=O)(=O)C1	REAL250004853426	0	32	0.0	-19.02	267.99	3.42	-15.60
CC1=C(C)NC(=O)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853427	0	35	0.0	-24.91	295.65	1.24	-23.67
CCN1N=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C	REAL250004853428	0	35	0.0	-18.64	290.48	3.11	-15.53
CC1CN(C(=O)CC2CC3CC3C2)S(=O)(=O)C1	REAL250004853429	0	36	0.0	-11.74	286.33	4.44	-7.30
CCCN1C=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853430	0	36	0.0	-16.11	288.32	4.31	-11.80
CC1CN(C(=O)CC2=CN(C(C)(C)C)N=C2)S(=O)(=O)C1	REAL250004853431	0	41	0.0	-16.24	335.34	3.84	-12.40
CC1CN(C(=O)C2=CN3N=NC=C3C=C2)S(=O)(=O)C1	REAL250004853432	0	31	0.0	-19.49	274.15	1.66	-17.83
CC1CN(C(=O)CCNC2=CN=CN=C2)S(=O)(=O)C1	REAL250004853433	0	35	0.0	-14.57	295.95	1.06	-13.51
CC1CN(C(=O)CC2CC3(CCC3)C2)S(=O)(=O)C1	REAL250004853434	0	39	0.0	-11.40	307.79	5.01	-6.39
CC1CN(C(=O)C2CCCC(F)(F)CC2)S(=O)(=O)C1	REAL250004853435	0	38	0.0	-12.99	293.58	4.01	-8.98
CC1CN(C(=O)C2CCC3=CC=NN3C2)S(=O)(=O)C1	REAL250004853436	0	36	0.0	-16.26	284.61	2.59	-13.67
CC1CN(C(=O)C2=C3C=NSC3=CC=C2)S(=O)(=O)C1	REAL250004853437	0	31	0.0	-28.93	270.42	3.10	-25.83
CC1CN(C(=O)COC2=CN(C)N=C2)S(=O)(=O)C1	REAL250004853438	0	33	0.0	-17.98	286.27	1.75	-16.23
CC1CN(C(=O)C=CC2=CC=NC=C2)S(=O)(=O)C1	REAL250004853439	0	32	0.0	-14.53	275.45	2.83	-11.70
CC1CN(C(=O)C2=C3C(=O)NCCN3N=C2)S(=O)(=O)C1	REAL250004853440	0	34	0.0	-34.38	281.36	-0.01	-34.39
CC1CN(C(=O)C2CC(=O)CC23CCC3)S(=O)(=O)C1	REAL250004853441	0	38	0.0	-12.69	293.79	3.71	-8.98
CC1CN(C(=O)C2CC3=CC=CN=C3C2)S(=O)(=O)C1	REAL250004853442	0	35	0.0	-23.62	289.59	3.51	-20.11
CC1=CN2C(C(=O)N3CC(C)CS3(=O)=O)=CN=C2S1	REAL250004853443	0	32	0.0	-19.58	279.34	3.48	-16.10
CC1CN(C(=O)C2=CC(C(C)(C)C)=CC=N2)S(=O)(=O)C1	REAL250004853444	0	40	0.0	-15.03	317.06	4.90	-10.13
CC(C(=O)N1CC(C)CS1(=O)=O)C1CCOC1	REAL250004853445	0	36	0.0	-12.38	284.71	1.59	-10.79
CC1CN(C(=O)C2COC3COCC32)S(=O)(=O)C1	REAL250004853446	0	35	0.0	-12.24	273.45	-0.15	-12.39
CC1CN(C(=O)C2CCC3(CC(=O)C3)CC2)S(=O)(=O)C1	REAL250004853447	0	41	0.0	-26.26	322.11	4.78	-21.48
CC1=CC=NC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853448	0	31	0.0	-15.96	261.75	3.24	-12.72
CC1CN(C(=O)CC2OCCC2C)S(=O)(=O)C1	REAL250004853449	0	36	0.0	-13.93	281.51	2.51	-11.42
CC1CN(C(=O)C2=CN=CC(C(C)(C)C)=C2)S(=O)(=O)C1	REAL250004853450	0	40	0.0	-14.67	315.56	3.69	-10.98
COC1CC(CC(=O)N2CC(C)CS2(=O)=O)C1(C)C	REAL250004853451	0	42	0.0	-12.92	327.33	3.28	-9.64
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1C	REAL250004853452	0	32	0.0	-18.84	268.67	2.25	-16.59
CC1CN(C(=O)C2CCC3(CC3(F)F)C2)S(=O)(=O)C1	REAL250004853453	0	36	0.0	-13.17	298.20	4.36	-8.81
CC1CN(C(=O)C2CCCC3C2C3(F)F)S(=O)(=O)C1	REAL250004853454	0	36	0.0	-14.41	281.65	4.20	-10.21
C=C1CC2(C1)CC(C(=O)N1CC(C)CS1(=O)=O)C2	REAL250004853455	0	37	0.0	-11.25	296.64	4.82	-6.43
CC1CN(C(=O)C2=NNC(C3CCCC3)=C2)S(=O)(=O)C1	REAL250004853456	0	39	0.0	-16.17	312.39	3.50	-12.67
CC1CN(C(=O)C2=CC(C3CCCC3)=NN2)S(=O)(=O)C1	REAL250004853456	1	39	0.0	-14.74	307.07	3.25	-11.49
CC1CN(C(=O)C2CCC3C2C3(F)F)S(=O)(=O)C1	REAL250004853457	0	33	0.0	-13.66	275.02	3.78	-9.88
CC1CN(C(=O)CN2N=NC3=CC=CC=C32)S(=O)(=O)C1	REAL250004853458	0	34	0.0	-19.81	294.36	2.11	-17.70
CC1=C(Cl)C=NN1CC(=O)N1CC(C)CS1(=O)=O	REAL250004853459	0	32	0.0	-15.34	289.35	2.41	-12.93
CC1CN(C(=O)C2=C3N=NN(C)C3=CC=C2)S(=O)(=O)C1	REAL250004853460	0	34	0.0	-24.62	288.91	1.78	-22.84
CC1CN(C(=O)C2=CN=C3OCCCC3=C2)S(=O)(=O)C1	REAL250004853461	0	36	0.0	-16.23	291.94	0.82	-15.41
CC1CN(C(=O)CC23CCC(CC2)C3)S(=O)(=O)C1	REAL250004853462	0	39	0.0	-11.31	294.49	4.66	-6.65
CC1CN(C(=O)C2CC=CC3=CC=CC=C32)S(=O)(=O)C1	REAL250004853463	0	37	0.0	-13.96	300.43	5.52	-8.44
CCCOCCCC(=O)N1CC(C)CS1(=O)=O	REAL250004853464	0	38	0.0	-12.91	309.55	2.70	-10.21
CC1CN(C(=O)C2=CN3C=NN=C3C=N2)S(=O)(=O)C1	REAL250004853465	0	30	0.0	-17.56	261.04	3.86	-13.70
CC1CN(C(=O)C2=CC=CC3=NC=CC=C23)S(=O)(=O)C1	REAL250004853466	0	34	0.0	-17.02	284.74	3.56	-13.46
CC1=CC2=C(OCC2)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853467	0	37	0.0	-18.67	302.96	3.74	-14.93
CC1CN(C(=O)C2=C3SC=CC3=CN=C2)S(=O)(=O)C1	REAL250004853468	0	31	0.0	-17.61	276.82	2.75	-14.86
CC(C)C(C)C(C)CC(=O)N1CC(C)CS1(=O)=O	REAL250004853469	0	43	0.0	-10.94	316.50	4.59	-6.35
COC1CC2(C1)CC(C(=O)N1CC(C)CS1(=O)=O)C2	REAL250004853470	0	40	0.0	-12.42	319.14	3.20	-9.22
CO[C@@H]1C[C@@]2(C(=O)N3CC(C)CS3(=O)=O)C[C@@H]12	REAL250004853471	0	34	0.0	-14.27	280.84	2.03	-12.24
CC1CN(C(=O)C2CCC(C)(C)OC2)S(=O)(=O)C1	REAL250004853472	0	39	0.0	-20.19	300.00	2.52	-17.67
CC1CN(C(=O)CC2CCCNC(=O)C2)S(=O)(=O)C1	REAL250004853473	0	39	0.0	-20.58	304.86	0.88	-19.70
CC1CN(C(=O)C2=C3N=CN(C)C3=CC=C2)S(=O)(=O)C1	REAL250004853474	0	35	0.0	-24.11	294.16	4.56	-19.55
CC1CN(C(=O)CC2(C)CCCO2)S(=O)(=O)C1	REAL250004853475	0	36	0.0	-14.12	283.67	2.80	-11.32
COC1=CC=CC(CC(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853476	0	35	0.0	-16.77	296.67	1.05	-15.72
CC1CN(C(=O)C2C3C4CC2C(=O)C43)S(=O)(=O)C1	REAL250004853477	0	33	0.0	-14.08	265.99	3.14	-10.94
CC1CN(C(=O)C2=CC=CN3N=NC=C23)S(=O)(=O)C1	REAL250004853478	0	31	0.0	-20.20	274.65	1.68	-18.52
CC1CN(C(=O)C2CCCC3=C2N=CN3C)S(=O)(=O)C1	REAL250004853479	0	39	0.0	-26.28	315.22	4.64	-21.64
CC1CN(C(=O)CC2CC3(CC3)C2)S(=O)(=O)C1	REAL250004853480	0	36	0.0	-11.63	291.31	4.54	-7.09
CC1=NN(C)C(CC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853481	0	35	0.0	-16.57	293.24	2.15	-14.42
CCC(C)CC(C)C(=O)N1CC(C)CS1(=O)=O	REAL250004853482	0	40	0.0	-11.24	304.74	4.33	-6.91
CC(C)N(C)C(=O)CCC(=O)N1CC(C)CS1(=O)=O	REAL250004853483	0	41	0.0	-17.23	326.41	2.88	-14.35
CC1CN(C(=O)CC2=CSC(Cl)=C2)S(=O)(=O)C1	REAL250004853484	0	29	0.0	-12.51	279.60	3.58	-8.93
CC(CC(=O)N1CC(C)CS1(=O)=O)CC(F)(F)F	REAL250004853485	0	34	0.0	-12.57	283.72	3.45	-9.12
CC1CN(C(=O)C2CC23CC(C)(C)C3)S(=O)(=O)C1	REAL250004853486	0	39	0.0	-12.18	310.16	4.80	-7.38
CC1CN(C(=O)C2CCCC23CCC3)S(=O)(=O)C1	REAL250004853487	0	39	0.0	-11.42	293.87	4.57	-6.85
CC1CN(C(=O)C2=CC=CC3=C2OCC3C)S(=O)(=O)C1	REAL250004853488	0	37	0.0	-18.18	302.13	3.71	-14.47
CC1CN(C(=O)C2=CN=C3CCOCC3=C2)S(=O)(=O)C1	REAL250004853489	0	36	0.0	-15.38	289.17	1.38	-14.00
CC1=NN=C2CC(C(=O)N3CC(C)CS3(=O)=O)CN12	REAL250004853490	0	35	0.0	-18.29	284.83	3.60	-14.69
CC1CN(C(=O)CC23CC(C)(C2)OC3)S(=O)(=O)C1	REAL250004853491	0	37	0.0	-13.99	295.25	2.24	-11.75
CC1CN(C(=O)C2=CN=C3C=CC=CN23)S(=O)(=O)C1	REAL250004853492	0	32	0.0	-21.69	265.22	3.43	-18.26
CC1CN(C(=O)[C@@H]2C[C@@H]3CCCCC[C@H]23)S(=O)(=O)C1	REAL250004853493	0	42	0.0	-11.30	309.36	4.97	-6.33
CC1CN(C(=O)C2=NC=C3C=CSC3=C2)S(=O)(=O)C1	REAL250004853494	0	31	0.0	-16.23	277.38	4.06	-12.17
CC1CN(C(=O)CCC23CCC(CC2)C3)S(=O)(=O)C1	REAL250004853495	0	42	0.0	-11.15	319.63	5.40	-5.75
CC1CN(C(=O)CC23CC(C2)C(=O)NC3)S(=O)(=O)C1	REAL250004853496	0	37	0.0	-16.08	294.40	0.55	-15.53
CC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)C=C1C#N	REAL250004853497	0	32	0.0	-13.28	279.23	2.36	-10.92
CC(C(=O)N1CC(C)CS1(=O)=O)C1=CC=C(C#N)C=C1	REAL250004853498	0	36	0.0	-12.76	306.65	4.90	-7.86
CC1CN(C(=O)C(F)C2CCOC2)S(=O)(=O)C1	REAL250004853499	0	33	0.0	-13.51	267.96	1.19	-12.32
CCC1(C)CCC(C(=O)N2CC(C)CS2(=O)=O)O1	REAL250004853500	0	39	0.0	-14.06	299.49	3.69	-10.37
CC1CN(C(=O)C2=CC=C3SN=CC3=C2)S(=O)(=O)C1	REAL250004853501	0	31	0.0	-13.88	275.18	3.46	-10.42
CC1CN(C(=O)C2CC3(CCC3)CO2)S(=O)(=O)C1	REAL250004853502	0	37	0.0	-13.73	289.28	3.46	-10.27
CC1CN(C(=O)CC2CCCCC2(F)F)S(=O)(=O)C1	REAL250004853503	0	38	0.0	-12.69	300.43	4.42	-8.27
CC1CN(C(=O)C2CC3(CC(F)C3)C2)S(=O)(=O)C1	REAL250004853504	0	36	0.0	-11.89	292.29	4.33	-7.56
CC1CN(C(=O)C2=CC3=CN=NN3C=C2)S(=O)(=O)C1	REAL250004853505	0	31	0.0	-17.21	273.54	1.76	-15.45
CC1CN(C(=O)C2CCCC3=NC=CC=C32)S(=O)(=O)C1	REAL250004853506	0	38	0.0	-14.76	302.15	3.76	-11.00
CC1CN(C(=O)CSC2=CN(C)N=C2)S(=O)(=O)C1	REAL250004853507	0	33	0.0	-16.77	296.26	2.35	-14.42
CC1CN(C(=O)CC2CC3(CCC3)CO2)S(=O)(=O)C1	REAL250004853508	0	40	0.0	-14.04	314.45	3.71	-10.33
CC1CN(C(=O)C2=CC=C(CCF)C=C2)S(=O)(=O)C1	REAL250004853509	0	35	0.0	-24.42	291.86	4.98	-19.44
CC1CN(C(=O)C2CC3=CSC=C3C2)S(=O)(=O)C1	REAL250004853510	0	33	0.0	-21.34	284.83	4.49	-16.85
CC1=CN2C=C(C(=O)N3CC(C)CS3(=O)=O)C=CC2=N1	REAL250004853511	0	35	0.0	-24.78	290.51	4.56	-20.22
CC1=NC(C(=O)N2CC(C)CS2(=O)=O)=C2C=CNC2=N1	REAL250004853512	0	34	0.0	-18.74	285.93	3.49	-15.25
CC1CN(C(=O)C2CCCC(C)(C)CC2)S(=O)(=O)C1	REAL250004853513	0	44	0.0	-11.42	313.69	4.61	-6.81
CC(C)[C@H]1CC[C@@H](C(=O)N2CC(C)CS2(=O)=O)CC1	REAL250004853514	0	44	0.0	-10.48	315.90	5.22	-5.26
COC1=CN=NC(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853515	0	31	0.0	-18.35	265.35	0.36	-17.99
CC1CN(C(=O)[C@@H]2C[C@H]2C(C)(F)F)S(=O)(=O)C1	REAL250004853516	0	32	0.0	-14.24	275.69	3.33	-10.91
CC1CN(C(=O)C2CNC(=O)CC2C)S(=O)(=O)C1	REAL250004853517	0	36	0.0	-14.54	286.82	0.08	-14.46
CC1CN(C(=O)C2(F)C(C)(C)C2(C)C)S(=O)(=O)C1	REAL250004853518	0	38	0.0	-13.31	294.66	3.94	-9.37
CC1CN(C(=O)CC2COC(C)(C)C2)S(=O)(=O)C1	REAL250004853519	0	39	0.0	-12.80	306.80	2.64	-10.16
CC1CN(C(=O)CC2CCC(=O)NC2=O)S(=O)(=O)C1	REAL250004853520	0	35	0.0	-20.62	287.81	1.06	-19.56
CC1CN(C(=O)C2CCCCC(=O)C2)S(=O)(=O)C1	REAL250004853521	0	37	0.0	-20.52	289.97	3.53	-16.99
COC1(C#N)CC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853522	0	34	0.0	-12.90	285.38	1.50	-11.40
CC1CN(C(=O)C2CCC3(CCC3)O2)S(=O)(=O)C1	REAL250004853523	0	37	0.0	-27.09	294.05	3.69	-23.40
CC1CN(C(=O)C2CCCC(C)CC2)S(=O)(=O)C1	REAL250004853524	0	41	0.0	-21.72	308.05	4.37	-17.35
CC1CN(C(=O)C2=CC=C3CCC3=C2)S(=O)(=O)C1	REAL250004853525	0	33	0.0	-16.65	268.34	4.45	-12.20
CC1CN(C(=O)[C@@H]2C[C@@H]2C(F)F)S(=O)(=O)C1	REAL250004853526	0	29	0.0	-13.39	249.22	2.77	-10.62
CC(C(=O)N1CC(C)CS1(=O)=O)N1C=CC(C2CC2)=N1	REAL250004853527	0	39	0.0	-17.86	321.64	3.86	-14.00
CC1CN(C(=O)C2=NC3=NC=CN3C=C2)S(=O)(=O)C1	REAL250004853528	0	31	0.0	-26.10	267.12	5.56	-20.54
COC(=O)C1CCC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853529	0	38	0.0	-15.47	302.48	3.60	-11.87
CC1=NNC(C(=O)N2CC(C)CS2(=O)=O)=C1Cl	REAL250004853530	0	29	0.0	-15.00	259.84	1.31	-13.69
CC1=C(Cl)C(C(=O)N2CC(C)CS2(=O)=O)=NN1	REAL250004853530	1	29	0.0	-17.00	262.28	1.44	-15.56
CC1CN(C(=O)CCC(C)(C)C#N)S(=O)(=O)C1	REAL250004853531	0	35	0.0	-14.69	287.04	3.17	-11.52
CC1CN(C(=O)C2=CN(CC(F)F)N=C2)S(=O)(=O)C1	REAL250004853532	0	32	0.0	-19.98	278.18	2.08	-17.90
CC1CN(C(=O)CC2CCC(=O)C2)S(=O)(=O)C1	REAL250004853533	0	34	0.0	-15.00	278.87	2.76	-12.24
CC1CN(C(=O)C2CC(C3CCC3)C2)S(=O)(=O)C1	REAL250004853534	0	39	0.0	-11.43	305.21	5.02	-6.41
C#CC1=CC=CC(OCC(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853535	0	35	0.0	-16.86	307.21	5.21	-11.65
CC1CN(C(=O)C2CCCC3(CCC3)C2)S(=O)(=O)C1	REAL250004853536	0	42	0.0	-21.47	318.30	5.39	-16.08
CC1CN(C(=O)C2CC3CCCCCCC32)S(=O)(=O)C1	REAL250004853537	0	45	0.0	-11.44	321.60	5.59	-5.85
CC1CN(C(=O)C2=CC=CC3=C2COC3)S(=O)(=O)C1	REAL250004853538	0	34	0.0	-15.67	282.26	2.55	-13.12
CC1CN(C(=O)C2CCSC(C)C2)S(=O)(=O)C1	REAL250004853539	0	36	0.0	-11.75	294.48	3.91	-7.84
CC1CN(C(=O)C2=NN3CC4(CC4)CC3=C2)S(=O)(=O)C1	REAL250004853540	0	37	0.0	-19.01	304.28	3.89	-15.12
CC1CN(C(=O)CCC(C)(C)F)S(=O)(=O)C1	REAL250004853541	0	34	0.0	-12.78	276.56	3.19	-9.59
CC1CN(C(=O)CC2=CC=C3OC=NC3=C2)S(=O)(=O)C1	REAL250004853542	0	34	0.0	-18.47	292.75	0.96	-17.51
COC1CC(CCC(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853543	0	39	0.0	-13.06	314.22	2.90	-10.16
CC1=C(C(=O)N2CC(C)CS2(=O)=O)N2C=CC=CC2=N1	REAL250004853544	0	35	0.0	-20.70	300.88	4.08	-16.62
CC(C)CC1=NC=CC(C(=O)N2CC(C)CS2(=O)=O)=N1	REAL250004853545	0	39	0.0	-13.45	309.52	4.59	-8.86
CCC1=C(C)C(C(=O)N2CC(C)CS2(=O)=O)=NO1	REAL250004853546	0	34	0.0	-18.01	283.42	3.36	-14.65
CC1CN(C(=O)CC2=C3NC=CC=C3N=C2)S(=O)(=O)C1	REAL250004853547	0	35	0.0	-27.21	298.92	2.21	-25.00
COCC(C)(O)CC(=O)N1CC(C)CS1(=O)=O	REAL250004853548	0	36	0.0	-14.94	290.31	-0.43	-15.37
CCC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CS1	REAL250004853549	0	32	0.0	-21.69	271.84	3.86	-17.83
CC1CN(C(=O)[C@H]2C[C@H]([NH+](C)C)C2)S(=O)(=O)C1	REAL250004853550	0	38	1.0	-39.08	294.18	3.55	-35.53
CCCCN1C=C(C(=O)N2CC(C)CS2(=O)=O)N=N1	REAL250004853551	0	37	0.0	-19.58	308.37	2.68	-16.90
COC(=O)[C@@H]1[C@H](C(=O)N2CC(C)CS2(=O)=O)C1(C)C	REAL250004853552	0	38	0.0	-15.68	309.03	3.57	-12.11
CCCC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NN1C	REAL250004853553	0	38	0.0	-18.74	312.49	3.64	-15.10
CCCC1=NN(C)C(C(=O)N2CC(C)CS2(=O)=O)=C1	REAL250004853554	0	38	0.0	-15.21	304.74	3.10	-12.11
CC1CN(C(=O)[C@H]2CC[C@@H]([NH+](C)C)CC2)S(=O)(=O)C1	REAL250004853555	0	44	1.0	-46.08	316.59	4.46	-41.62
CC(C)CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=NO1	REAL250004853556	0	37	0.0	-16.25	303.97	4.05	-12.20
CC1=C(C2CC2)ON=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853557	0	35	0.0	-17.05	292.85	4.22	-12.83
CC1=[NH+]C=C2C=CC(C(=O)N3CC(C)CS3(=O)=O)=CN21	REAL250004853558	0	36	1.0	-36.37	303.55	4.89	-31.48
CC1=NC=C2C=CC(C(=O)N3CC(C)CS3(=O)=O)=CN21	REAL250004853558	1	35	0.0	-16.67	300.12	4.45	-12.22
CC1CN(C(=O)C2=CN=C3COCCC3=C2)S(=O)(=O)C1	REAL250004853559	0	36	0.0	-14.42	292.11	1.56	-12.86
CC1CN(C(=O)C(F)C2CCOCC2)S(=O)(=O)C1	REAL250004853560	0	36	0.0	-13.21	285.27	1.94	-11.27
CC1CN(C(=O)C2CC(=O)NC2(C)C)S(=O)(=O)C1	REAL250004853561	0	36	0.0	-13.82	284.07	0.01	-13.81
CC1CN(C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)S(=O)(=O)C1	REAL250004853562	0	34	0.0	-15.19	270.77	0.17	-15.02
CC1=C(C(N)=O)C=CC=C1C(=O)N1CC(C)CS1(=O)=O	REAL250004853563	0	36	0.0	-19.45	291.89	0.62	-18.83
CC1CN(C(=O)CC2CC(C)OC2C)S(=O)(=O)C1	REAL250004853564	0	39	0.0	-12.31	309.06	2.61	-9.70
CC1CN(C(=O)C2=COC(Cl)=C2)S(=O)(=O)C1	REAL250004853565	0	26	0.0	-13.78	240.22	1.85	-11.93
CC1CN(C(=O)C2=C3C=CC=CC3=NS2)S(=O)(=O)C1	REAL250004853566	0	31	0.0	-16.56	270.85	3.50	-13.06
CC1=C(C(=O)N2CC(C)CS2(=O)=O)SC(F)=C1	REAL250004853567	0	29	0.0	-12.40	255.00	3.42	-8.98
CC1CN(C(=O)[C@@H]2[C@H](C(F)F)C2(C)C)S(=O)(=O)C1	REAL250004853568	0	35	0.0	-13.60	279.94	3.61	-9.99
CC1CN(C(=O)C2=C3N=NN(C)C3=CC=C2)S(=O)(=O)C1	REAL250004853569	0	34	0.0	-24.62	288.91	1.78	-22.84
CC1CN(C(=O)C2=CC(C3CC3)=CC=N2)S(=O)(=O)C1	REAL250004853570	0	35	0.0	-15.10	289.29	4.76	-10.34
COC1=NC=C(C(=O)N2CC(C)CS2(=O)=O)C(C)=N1	REAL250004853571	0	34	0.0	-14.98	285.89	-1.56	-16.54
CC(CC1=CC=NC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004853572	0	37	0.0	-13.66	302.78	3.53	-10.13
CC1CN(C(=O)C2C3C4CC2CC43)S(=O)(=O)C1	REAL250004853573	0	34	0.0	-12.05	264.46	4.06	-7.99
CC1CN(C(=O)C2CC(N3C=CN=C3)C2)S(=O)(=O)C1	REAL250004853574	0	36	0.0	-15.75	296.18	4.38	-11.37
CC1CN(C(=O)C2CCCN3C=NN=C23)S(=O)(=O)C1	REAL250004853575	0	35	0.0	-23.78	284.96	3.94	-19.84
CC1=CC(C(=O)N2CC(C)CS2(=O)=O)=CN1C	REAL250004853576	0	33	0.0	-17.36	268.81	3.39	-13.97
CCC1=CC=C(C(=O)N2CC(C)CS2(=O)=O)C(F)=C1	REAL250004853577	0	35	0.0	-15.34	293.99	4.70	-10.64
CCOC1=C(C(=O)N2CC(C)CS2(=O)=O)C=CS1	REAL250004853578	0	33	0.0	-27.40	285.26	3.62	-23.78
CC1CN(C(=O)CSCC[NH+](C)C)S(=O)(=O)C1	REAL250004853579	0	38	1.0	-43.56	313.47	3.77	-39.79
CC[N@@H+]1CCCC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853580	0	41	1.0	-36.65	307.88	4.04	-32.61
CC[N@H+]1CCCC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853580	1	41	1.0	-35.45	307.80	4.05	-31.40
CC1CN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S(=O)(=O)C1	REAL250004853581	0	36	0.0	-13.76	300.05	5.36	-8.40
CCC(=CC1=CC=CC=C1)C(=O)N1CC(C)CS1(=O)=O	REAL250004853582	0	39	0.0	-13.17	317.82	5.57	-7.60
CCC[N@@H+]1CCCC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853583	0	44	1.0	-34.53	320.19	4.88	-29.65
CCC[N@H+]1CCCC(C(=O)N2CC(C)CS2(=O)=O)C1	REAL250004853583	1	44	1.0	-44.82	322.19	5.27	-39.55
CC1CN(C(=O)[C@H]2C[C@H](N3C=NN=C3)C2)S(=O)(=O)C1	REAL250004853584	0	35	0.0	-17.44	287.68	5.14	-12.30
O=C([N-]S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1)C1CC1	REAL250004853585	0	24	-1.0	-39.65	262.51	0.72	-38.93
CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL250004853586	0	20	-1.0	-37.81	231.69	-0.88	-38.69
CC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL250004853587	0	26	-1.0	-38.55	272.54	0.60	-37.95
CCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL250004853588	0	26	-1.0	-38.27	273.48	0.70	-37.57
CCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)C(Cl)=C1	REAL250004853589	0	23	-1.0	-37.94	251.98	-0.06	-38.00
CC(=O)[N-]S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL250004853590	0	27	-1.0	-52.60	271.02	0.74	-51.86
CCC(=O)[N-]S(=O)(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL250004853591	0	30	-1.0	-53.07	291.33	1.56	-51.51
CC1=NN(C)C2=NC=C(S(=O)(=O)[N-]C(=O)C3CC3)C=C12	REAL250004853592	0	33	-1.0	-46.94	301.74	1.37	-45.57
CC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL250004853593	0	29	-1.0	-44.92	270.94	-0.23	-45.15
CC1=NN(C)C2=NC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C12	REAL250004853594	0	35	-1.0	-45.67	311.77	1.25	-44.42
CCCC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL250004853595	0	35	-1.0	-45.45	312.73	1.35	-44.10
CCC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL250004853596	0	32	-1.0	-45.18	291.23	0.59	-44.59
O=C([N-]S(=O)(=O)C1=C2OCCCN2N=C1)C1=CC=CO1	REAL250004853597	0	30	-1.0	-59.73	281.95	-1.93	-61.66
O=C([N-]S(=O)(=O)C1=C2OCCCN2N=C1)C1CC1	REAL250004853598	0	30	-1.0	-56.84	272.41	-1.43	-58.27
CC(C)CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853599	0	35	-1.0	-55.05	300.12	-0.84	-55.89
O=C([N-]S(=O)(=O)C1=C2OCCCN2N=C1)C1=COC=C1	REAL250004853600	0	30	-1.0	-59.78	282.27	-1.93	-61.71
O=C([N-]S(=O)(=O)C1=C2OCCCN2N=C1)C1CCC1	REAL250004853601	0	33	-1.0	-56.85	288.62	-0.93	-57.78
O=C([N-]S(=O)(=O)C1=C2OCCCN2N=C1)C1CCCC1	REAL250004853602	0	36	-1.0	-56.92	304.95	-0.34	-57.26
CCOCC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853603	0	33	-1.0	-57.68	296.47	-1.87	-59.55
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853604	0	33	-1.0	-57.66	291.59	-0.91	-58.57
CC1CC1C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853605	0	33	-1.0	-57.51	293.78	-0.75	-58.26
CSCC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853606	0	30	-1.0	-56.16	284.96	-1.78	-57.94
CCC(C)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853607	0	35	-1.0	-56.10	300.57	-0.91	-57.01
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853608	0	35	-1.0	-56.32	302.33	-1.02	-57.34
CC(C)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853609	0	32	-1.0	-55.48	282.44	-1.55	-57.03
CCCCC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853610	0	35	-1.0	-55.37	304.89	-0.67	-56.04
CCCC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853611	0	32	-1.0	-55.17	283.39	-1.45	-56.62
O=C(CC1CC1)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853612	0	33	-1.0	-55.84	292.83	-0.68	-56.52
COC(C)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853613	0	33	-1.0	-57.91	294.84	-2.13	-60.04
COC(C)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853614	0	33	-1.0	-57.91	294.84	-2.13	-60.04
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853615	0	36	-1.0	-58.69	312.90	-0.03	-58.72
O=C([N-]S(=O)(=O)C1=C2OCCCN2N=C1)C1=COC=N1	REAL250004853616	0	29	-1.0	-61.11	276.78	-5.41	-66.52
C=CCCC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853617	0	33	-1.0	-54.97	296.20	-0.89	-55.86
O=C(CCC1CC1)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853618	0	36	-1.0	-55.46	315.00	0.12	-55.34
O=C([N-]S(=O)(=O)C1=C2OCCCN2N=C1)C1CC=CC1	REAL250004853619	0	34	-1.0	-56.26	297.43	-0.44	-56.70
O=C(CC1CCC1)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853620	0	36	-1.0	-56.27	309.79	-0.14	-56.41
CCC=CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853621	0	33	-1.0	-57.72	296.57	-0.84	-58.56
CCC1(C(=O)[N-]S(=O)(=O)C2=C3OCCCN3N=C2)CC1	REAL250004853622	0	36	-1.0	-58.77	314.72	-0.25	-59.02
O=C([N-]S(=O)(=O)C1=C2OCCCN2N=C1)C1=COCC1	REAL250004853623	0	32	-1.0	-57.88	289.65	-2.35	-60.23
CC(C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1)C1CC1	REAL250004853624	0	36	-1.0	-55.89	312.39	-0.08	-55.97
CC1(C(=O)[N-]S(=O)(=O)C2=C3OCCCN3N=C2)CCC1	REAL250004853625	0	36	-1.0	-57.95	307.15	-0.38	-58.33
C=CCCCC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853626	0	36	-1.0	-55.35	317.70	-0.11	-55.46
O=C([N-]S(=O)(=O)C1=C2OCCCN2N=C1)C1=CCCC1	REAL250004853627	0	34	-1.0	-59.55	299.94	-0.33	-59.88
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853628	0	34	-1.0	-59.40	301.07	-0.22	-59.62
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853629	0	33	-1.0	-58.77	292.33	-0.84	-59.61
CC1CC(C(=O)[N-]S(=O)(=O)C2=C3OCCCN3N=C2)C1	REAL250004853630	0	36	-1.0	-56.90	308.36	-0.33	-57.23
CC1(C(=O)[N-]S(=O)(=O)C2=C3OCCCN3N=C2)CC1	REAL250004853631	0	33	-1.0	-57.53	292.11	-0.76	-58.29
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853632	0	36	-1.0	-57.06	309.00	-0.21	-57.27
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853633	0	36	-1.0	-57.05	309.01	-0.22	-57.27
C#CCCCC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853634	0	34	-1.0	-56.83	310.67	-0.15	-56.98
CC1(CC(=O)[N-]S(=O)(=O)C2=C3OCCCN3N=C2)CC1	REAL250004853635	0	36	-1.0	-55.64	312.89	-0.19	-55.83
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853636	0	33	-1.0	-57.50	293.79	-0.76	-58.26
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853637	0	33	-1.0	-57.57	293.81	-0.76	-58.33
CCC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853638	0	29	-1.0	-54.94	261.89	-2.21	-57.15
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853639	0	36	-1.0	-56.98	311.93	0.00	-56.98
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853640	0	36	-1.0	-57.68	315.19	0.02	-57.66
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853641	0	36	-1.0	-57.39	313.06	-0.14	-57.53
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853642	0	36	-1.0	-56.02	311.08	-0.62	-56.64
CCC1CC1C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853643	0	36	-1.0	-57.04	309.71	0.02	-57.02
N#CCCCC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853644	0	33	-1.0	-58.96	304.24	-0.93	-59.89
CC1CC1CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853645	0	36	-1.0	-56.05	312.17	-0.04	-56.09
O=C([N-]S(=O)(=O)C1=C2OCCCN2N=C1)C1CC12CC2	REAL250004853646	0	34	-1.0	-58.03	304.86	0.05	-57.98
O=C([N-]S(=O)(=O)C1=C2OCCCN2N=C1)C1(F)CC1	REAL250004853647	0	30	-1.0	-54.99	279.08	-1.38	-56.37
CCCC=CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853648	0	36	-1.0	-57.55	318.07	-0.06	-57.61
CC(CF)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853649	0	32	-1.0	-50.68	288.23	-1.44	-52.12
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853650	0	31	-1.0	-51.59	293.41	-1.01	-52.60
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853651	0	31	-1.0	-64.15	289.40	-1.13	-65.28
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853652	0	36	-1.0	-55.08	317.81	-0.22	-55.30
CC(C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1)=C1CC1	REAL250004853653	0	34	-1.0	-59.29	306.79	0.11	-59.18
CCC(F)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853654	0	32	-1.0	-54.04	289.86	-1.41	-55.45
O=C([N-]S(=O)(=O)C1=C2OCCCN2N=C1)C1CC1F	REAL250004853655	0	30	-1.0	-60.96	278.61	-1.36	-62.32
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853656	0	34	-1.0	-57.97	307.45	-0.02	-57.99
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853657	0	33	-1.0	-57.50	293.79	-0.76	-58.26
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853658	0	33	-1.0	-57.92	294.84	-2.12	-60.04
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=C3OCCCN3N=C2)[C@H]1C	REAL250004853659	0	36	-1.0	-58.50	313.29	-0.11	-58.61
C#CCOCC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853660	0	32	-1.0	-59.69	302.25	-1.33	-61.02
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250004853661	0	32	-1.0	-58.73	295.28	-0.27	-59.00
CC(=O)[N-]S(=O)(=O)C1CS(=O)(=O)C2=CC=CC=C21	REAL250004853662	0	28	-1.0	-55.28	266.40	-0.93	-56.21
O=C([N-]S(=O)(=O)CCOCC1=CC=CC=C1)C1CC1	REAL250004853663	0	35	-1.0	-48.18	314.29	2.93	-45.25
CC(C)CC(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004853664	0	40	-1.0	-46.35	341.99	3.48	-42.87
O=C([N-]S(=O)(=O)CCOCC1=CC=CC=C1)C1CCC1	REAL250004853665	0	38	-1.0	-48.44	329.96	3.41	-45.03
CC(C)=CC(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004853666	0	38	-1.0	-48.84	332.92	3.39	-45.45
CC1CC1C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004853667	0	38	-1.0	-48.77	335.66	3.60	-45.17
CCC(C)C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004853668	0	40	-1.0	-47.37	342.44	3.45	-43.92
CC(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004853669	0	31	-1.0	-46.11	283.48	1.35	-44.76
CC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004853670	0	40	-1.0	-47.70	344.20	3.35	-44.35
CC(C)C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004853671	0	37	-1.0	-46.85	324.32	2.81	-44.04
CCCCC(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004853672	0	40	-1.0	-46.66	346.77	3.69	-42.97
CCCC(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004853673	0	37	-1.0	-46.60	325.27	2.91	-43.69
O=C(CC1CC1)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004853674	0	38	-1.0	-47.16	334.71	3.68	-43.48
C=CCCC(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004853675	0	38	-1.0	-46.31	338.08	3.47	-42.84
CCC=CC(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004853676	0	38	-1.0	-48.99	338.44	3.52	-45.47
CC=C(C)C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004853677	0	38	-1.0	-50.00	334.20	3.52	-46.48
CC1(C(=O)[N-]S(=O)(=O)CCOCC2=CC=CC=C2)CC1	REAL250004853678	0	38	-1.0	-48.77	333.98	3.61	-45.16
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004853679	0	38	-1.0	-48.78	335.66	3.60	-45.18
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004853680	0	38	-1.0	-48.77	335.67	3.60	-45.17
CCC(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004853681	0	34	-1.0	-46.29	303.77	2.15	-44.14
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004853682	0	38	-1.0	-48.78	335.66	3.60	-45.18
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)S1	REAL250004853683	0	30	-1.0	-53.79	290.13	1.95	-51.84
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)S1	REAL250004853684	0	28	-1.0	-56.72	277.58	1.62	-55.10
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC2)S1	REAL250004853685	0	28	-1.0	-52.92	266.87	2.17	-50.75
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)S1	REAL250004853686	0	31	-1.0	-55.26	292.16	3.88	-51.38
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC(C)C)S1	REAL250004853687	0	33	-1.0	-49.70	292.74	2.86	-46.84
CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853688	0	36	-1.0	-50.05	319.01	3.81	-46.24
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)S1	REAL250004853689	0	31	-1.0	-55.61	295.91	2.40	-53.21
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)S1	REAL250004853690	0	35	-1.0	-54.20	312.88	3.86	-50.34
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)S1	REAL250004853691	0	28	-1.0	-56.68	277.92	1.61	-55.07
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CCC2)S1	REAL250004853692	0	31	-1.0	-53.39	284.25	2.61	-50.78
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CCCC2)S1	REAL250004853693	0	34	-1.0	-53.41	300.61	3.19	-50.22
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)S1	REAL250004853694	0	36	-1.0	-50.53	310.71	3.21	-47.32
CCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853695	0	31	-1.0	-52.47	289.09	1.83	-50.64
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853696	0	31	-1.0	-52.37	284.25	2.79	-49.58
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CCC(C)C)S1	REAL250004853697	0	36	-1.0	-50.19	315.08	3.55	-46.64
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)S1	REAL250004853698	0	31	-1.0	-55.61	299.59	1.39	-54.22
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)S1	REAL250004853699	0	35	-1.0	-51.42	309.04	3.90	-47.52
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)S1	REAL250004853700	0	32	-1.0	-57.23	299.26	3.56	-53.67
CSC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853701	0	31	-1.0	-52.07	296.13	2.50	-49.57
COCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853702	0	34	-1.0	-51.61	309.68	1.32	-50.29
CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853703	0	34	-1.0	-53.16	309.31	2.53	-50.63
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)S1	REAL250004853704	0	32	-1.0	-61.64	300.52	2.18	-59.46
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC2C)S1	REAL250004853705	0	31	-1.0	-53.45	288.25	2.85	-50.60
CCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853706	0	36	-1.0	-50.09	309.74	4.00	-46.09
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=C(C)S2)O1	REAL250004853707	0	31	-1.0	-57.33	299.51	2.43	-54.90
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)S1	REAL250004853708	0	31	-1.0	-56.98	295.47	2.30	-54.68
CSCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853709	0	28	-1.0	-51.08	277.57	1.92	-49.16
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853710	0	33	-1.0	-50.70	293.18	2.79	-47.91
CSCCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853711	0	31	-1.0	-47.98	299.25	2.73	-45.25
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)S1	REAL250004853712	0	33	-1.0	-52.83	297.95	2.53	-50.30
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)C)S1	REAL250004853713	0	30	-1.0	-51.99	278.07	2.00	-49.99
CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853714	0	33	-1.0	-50.12	297.51	3.03	-47.09
CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853715	0	30	-1.0	-49.82	276.01	2.25	-47.57
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC2CC2)S1	REAL250004853716	0	31	-1.0	-51.71	287.28	2.93	-48.78
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1)C1CC1	REAL250004853717	0	35	-1.0	-53.91	313.27	4.13	-49.78
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)S1	REAL250004853718	0	35	-1.0	-55.44	311.78	4.00	-51.44
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853719	0	31	-1.0	-52.65	287.46	1.57	-51.08
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853720	0	31	-1.0	-52.65	287.46	1.57	-51.08
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)COC(C)C)S1	REAL250004853721	0	34	-1.0	-52.79	309.36	2.57	-50.22
CCCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853722	0	34	-1.0	-52.35	310.59	2.63	-49.72
CCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853723	0	34	-1.0	-52.89	305.44	2.31	-50.58
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)S1	REAL250004853724	0	31	-1.0	-50.88	294.10	1.86	-49.02
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853725	0	36	-1.0	-53.75	312.18	3.02	-50.73
COC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853726	0	34	-1.0	-52.15	307.32	2.12	-50.03
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853727	0	34	-1.0	-53.31	305.45	3.67	-49.64
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)S1	REAL250004853728	0	27	-1.0	-57.67	272.44	-1.88	-59.55
COCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853729	0	34	-1.0	-48.32	307.89	1.25	-47.07
C=CCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853730	0	32	-1.0	-52.77	301.99	2.41	-50.36
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853731	0	31	-1.0	-49.74	288.82	2.81	-46.93
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CCC2CC2)S1	REAL250004853732	0	34	-1.0	-51.42	309.46	3.72	-47.70
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)S1	REAL250004853733	0	36	-1.0	-50.17	309.08	3.35	-46.82
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853734	0	34	-1.0	-55.81	303.97	1.86	-53.95
CCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853735	0	36	-1.0	-50.94	314.69	3.54	-47.40
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)S1	REAL250004853736	0	32	-1.0	-52.68	293.09	3.09	-49.59
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC2CCC2)S1	REAL250004853737	0	34	-1.0	-52.20	304.25	3.45	-48.75
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853738	0	31	-1.0	-52.48	289.19	2.85	-49.63
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=C(C)S2)CC1	REAL250004853739	0	34	-1.0	-53.43	307.10	3.45	-49.98
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=COCC2)S1	REAL250004853740	0	30	-1.0	-52.50	282.28	1.36	-51.14
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)S1	REAL250004853741	0	34	-1.0	-53.16	307.39	3.42	-49.74
CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853742	0	34	-1.0	-48.15	310.04	1.53	-46.62
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)S1	REAL250004853743	0	34	-1.0	-53.12	301.09	3.26	-49.86
C=CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853744	0	34	-1.0	-50.01	310.32	3.60	-46.41
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)S1	REAL250004853745	0	32	-1.0	-56.00	295.57	3.22	-52.78
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)S1	REAL250004853746	0	32	-1.0	-62.08	304.35	3.22	-58.86
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)S1	REAL250004853747	0	32	-1.0	-55.40	295.52	3.39	-52.01
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853748	0	31	-1.0	-53.46	284.95	2.85	-50.61
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)S1	REAL250004853749	0	35	-1.0	-54.90	315.38	4.03	-50.87
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)S1	REAL250004853750	0	34	-1.0	-52.80	302.83	3.27	-49.53
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)S1	REAL250004853751	0	31	-1.0	-53.41	286.56	2.84	-50.57
CSC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853752	0	29	-1.0	-51.40	290.17	2.40	-49.00
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)S1	REAL250004853753	0	34	-1.0	-53.53	304.64	3.32	-50.21
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)S1	REAL250004853754	0	31	-1.0	-53.50	297.12	2.51	-50.99
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)S1	REAL250004853755	0	35	-1.0	-55.14	310.66	3.95	-51.19
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)S1	REAL250004853756	0	34	-1.0	-53.01	303.48	3.38	-49.63
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)S1	REAL250004853757	0	32	-1.0	-47.96	292.19	0.60	-47.36
C#CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853758	0	35	-1.0	-49.93	324.79	4.33	-45.60
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)S1	REAL250004853759	0	29	-1.0	-47.99	283.90	1.80	-46.19
CC#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853760	0	35	-1.0	-52.32	325.12	4.51	-47.81
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)S1	REAL250004853761	0	35	-1.0	-52.13	308.65	3.91	-48.22
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853762	0	31	-1.0	-48.10	293.17	-0.82	-48.92
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853763	0	32	-1.0	-51.52	303.29	3.55	-47.97
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)S1	REAL250004853764	0	34	-1.0	-51.54	307.28	3.42	-48.12
CCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853765	0	36	-1.0	-49.91	310.97	3.52	-46.39
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)S1	REAL250004853766	0	31	-1.0	-52.54	286.91	2.93	-49.61
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=C(C)S2)=CO1	REAL250004853767	0	31	-1.0	-54.90	296.80	2.60	-52.30
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)S1	REAL250004853768	0	31	-1.0	-59.82	296.59	0.76	-59.06
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)S1	REAL250004853769	0	33	-1.0	-50.23	300.99	2.80	-47.43
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)S1	REAL250004853770	0	31	-1.0	-52.84	297.09	2.33	-50.51
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)S1	REAL250004853771	0	31	-1.0	-52.57	286.91	2.93	-49.64
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)S1	REAL250004853772	0	29	-1.0	-53.84	286.02	1.62	-52.22
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)S1	REAL250004853773	0	31	-1.0	-50.66	288.20	2.80	-47.86
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CCC(F)F)S1	REAL250004853774	0	30	-1.0	-49.14	288.67	2.52	-46.62
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853775	0	34	-1.0	-53.86	305.92	3.54	-50.32
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)COC(F)F)S1	REAL250004853776	0	28	-1.0	-50.55	278.83	1.23	-49.32
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853777	0	34	-1.0	-52.42	307.83	3.71	-48.71
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)S1	REAL250004853778	0	28	-1.0	-51.01	279.87	2.32	-48.69
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853779	0	34	-1.0	-52.17	305.72	3.56	-48.61
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853780	0	34	-1.0	-50.75	303.71	3.08	-47.67
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)S1	REAL250004853781	0	35	-1.0	-54.58	321.72	4.35	-50.23
CCC1CC1C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853782	0	34	-1.0	-53.01	304.18	3.61	-49.40
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CCCC#N)S1	REAL250004853783	0	31	-1.0	-53.52	296.87	2.77	-50.75
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)S1	REAL250004853784	0	32	-1.0	-59.50	304.33	3.01	-56.49
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)S1	REAL250004853785	0	31	-1.0	-63.60	299.04	1.36	-62.24
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC2CC2C)S1	REAL250004853786	0	34	-1.0	-52.65	309.83	3.54	-49.11
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)S1	REAL250004853787	0	31	-1.0	-54.99	294.29	3.23	-51.76
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853788	0	35	-1.0	-51.90	321.41	3.61	-48.29
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)S1	REAL250004853789	0	32	-1.0	-53.98	299.32	3.64	-50.34
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)S1	REAL250004853790	0	31	-1.0	-58.10	292.43	2.89	-55.21
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)S1	REAL250004853791	0	28	-1.0	-50.22	271.69	2.32	-47.90
COC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=C(C)S2)CC1	REAL250004853792	0	32	-1.0	-50.46	295.46	1.45	-49.01
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)S1	REAL250004853793	0	31	-1.0	-55.18	288.92	3.34	-51.84
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)S1	REAL250004853794	0	35	-1.0	-53.50	311.84	3.94	-49.56
CCCC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853795	0	34	-1.0	-52.28	310.69	3.63	-48.65
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=COC=C2C)S1	REAL250004853796	0	31	-1.0	-56.46	296.75	2.30	-54.16
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)CF)S1	REAL250004853797	0	30	-1.0	-45.35	281.04	2.27	-43.08
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)S1	REAL250004853798	0	35	-1.0	-53.54	311.95	3.94	-49.60
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)S1	REAL250004853799	0	35	-1.0	-53.36	316.62	3.99	-49.37
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)S1	REAL250004853800	0	29	-1.0	-58.07	286.06	0.71	-57.36
COCC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853801	0	32	-1.0	-53.36	301.46	1.13	-52.23
CC1=COC(C(=O)[N-]S(=O)(=O)C2=C(C)C=C(C)S2)=C1	REAL250004853802	0	31	-1.0	-56.81	299.50	2.30	-54.51
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)S1	REAL250004853803	0	31	-1.0	-53.74	294.29	1.67	-52.07
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)COC2CC2)S1	REAL250004853804	0	32	-1.0	-54.60	301.30	2.52	-52.08
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)S1	REAL250004853805	0	35	-1.0	-53.65	311.03	4.37	-49.28
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)S1	REAL250004853806	0	29	-1.0	-63.20	286.66	1.00	-62.20
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)S1	REAL250004853807	0	35	-1.0	-54.86	311.05	4.00	-50.86
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)S1	REAL250004853808	0	35	-1.0	-53.25	312.97	3.62	-49.63
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)S1	REAL250004853809	0	35	-1.0	-51.36	309.66	3.78	-47.58
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CCC2F)S1	REAL250004853810	0	31	-1.0	-56.02	287.52	2.80	-53.22
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)S1	REAL250004853811	0	31	-1.0	-54.86	293.56	3.07	-51.79
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)S1	REAL250004853812	0	33	-1.0	-47.52	302.95	2.61	-44.91
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)S1	REAL250004853813	0	29	-1.0	-47.52	287.87	2.60	-44.92
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)S1	REAL250004853814	0	29	-1.0	-58.91	281.98	2.57	-56.34
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853815	0	34	-1.0	-49.84	310.47	3.49	-46.35
CC(C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1)=C1CC1	REAL250004853816	0	32	-1.0	-55.25	301.24	3.71	-51.54
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)S1	REAL250004853817	0	31	-1.0	-52.86	289.74	2.78	-50.08
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853818	0	30	-1.0	-48.65	282.48	2.30	-46.35
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)S1	REAL250004853819	0	31	-1.0	-51.08	292.19	-1.68	-52.76
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2CC2F)S1	REAL250004853820	0	28	-1.0	-48.43	273.66	2.27	-46.16
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)S1	REAL250004853821	0	32	-1.0	-54.07	301.91	3.57	-50.50
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853822	0	35	-1.0	-55.07	317.70	4.28	-50.79
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)S1	REAL250004853823	0	31	-1.0	-52.54	286.91	2.93	-49.61
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)S1	REAL250004853824	0	35	-1.0	-52.93	311.53	3.75	-49.18
CCSCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853825	0	31	-1.0	-51.30	299.04	2.81	-48.49
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)S1	REAL250004853826	0	35	-1.0	-51.80	308.29	4.19	-47.61
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853827	0	35	-1.0	-52.76	324.37	4.30	-48.46
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)S1	REAL250004853828	0	35	-1.0	-52.36	312.40	3.91	-48.45
C=CC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=C(C)S2)CCC1	REAL250004853829	0	35	-1.0	-53.72	310.06	4.06	-49.66
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)S1	REAL250004853830	0	35	-1.0	-55.80	316.16	3.91	-51.89
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853831	0	31	-1.0	-54.46	290.46	1.41	-53.05
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)S1	REAL250004853832	0	35	-1.0	-52.48	308.01	4.01	-48.47
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)S1	REAL250004853833	0	28	-1.0	-50.60	277.02	2.46	-48.14
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)S1	REAL250004853834	0	28	-1.0	-50.44	277.02	2.46	-47.98
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)S1	REAL250004853835	0	35	-1.0	-54.95	315.05	4.07	-50.88
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)S1	REAL250004853836	0	34	-1.0	-53.06	300.76	3.25	-49.81
C#CCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853837	0	30	-1.0	-54.41	294.88	2.37	-52.04
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)S1	REAL250004853838	0	30	-1.0	-54.63	289.73	3.33	-51.30
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)S1	REAL250004853839	0	29	-1.0	-50.92	281.90	-2.09	-53.01
CC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)S1	REAL250004853840	0	35	-1.0	-52.73	316.51	4.20	-48.53
O=C([N-]S(=O)(=O)CC1=CC=CC2=C1OCCO2)C1CC1	REAL250004853841	0	34	-1.0	-56.03	301.84	2.08	-53.95
CC(=O)[N-]S(=O)(=O)CC1=CC=CC2=C1OCCO2	REAL250004853842	0	30	-1.0	-53.72	271.05	0.50	-53.22
CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC2=C1OCCO2	REAL250004853843	0	36	-1.0	-54.54	311.89	1.96	-52.58
CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC2=C1OCCO2	REAL250004853844	0	36	-1.0	-54.28	312.84	2.06	-52.22
CCC(=O)[N-]S(=O)(=O)CC1=CC=CC2=C1OCCO2	REAL250004853845	0	33	-1.0	-53.88	291.34	1.30	-52.58
CCCCCCOCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004853846	0	43	-1.0	-53.40	357.99	4.84	-48.56
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)O2)CC1	REAL250004853847	0	28	-1.0	-49.64	273.75	2.31	-47.33
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)N=C2)CC1	REAL250004853848	0	35	-1.0	-57.05	311.06	2.81	-54.24
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CSC=C2)CC1	REAL250004853849	0	34	-1.0	-49.86	308.82	4.19	-45.67
CCC1(S(=O)(=O)[N-]C(=O)C2CCOCC2)CC1	REAL250004853850	0	35	-1.0	-51.96	290.63	1.61	-50.35
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(F)=C2)CC1	REAL250004853851	0	31	-1.0	-48.63	286.97	3.93	-44.70
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)S2)CC1	REAL250004853852	0	34	-1.0	-55.83	306.29	4.10	-51.73
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(C)O2)CC1	REAL250004853853	0	35	-1.0	-55.27	311.92	3.98	-51.29
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004853854	0	32	-1.0	-53.75	295.12	4.19	-49.56
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(F)=C2)CC1	REAL250004853855	0	34	-1.0	-50.59	303.84	4.53	-46.06
CCC1(S(=O)(=O)[N-]C(=O)CC2CCCCC2)CC1	REAL250004853856	0	40	-1.0	-51.55	317.27	4.71	-46.84
CCC1(S(=O)(=O)[N-]C(=O)COC2=CC=C(C)C=C2)CC1	REAL250004853857	0	38	-1.0	-54.49	327.76	4.93	-49.56
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC(F)=C2)CC1	REAL250004853858	0	31	-1.0	-47.54	287.10	3.94	-43.60
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2OC)CC1	REAL250004853859	0	38	-1.0	-56.15	325.75	3.82	-52.33
CCC1(S(=O)(=O)[N-]C(=O)CN2CCSC2=O)CC1	REAL250004853860	0	33	-1.0	-58.08	301.31	1.82	-56.26
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)SC(C)=C2)CC1	REAL250004853861	0	34	-1.0	-54.30	304.24	4.19	-50.11
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)C=C2)CC1	REAL250004853862	0	37	-1.0	-52.19	318.84	5.14	-47.05
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(F)=C2)CC1	REAL250004853863	0	34	-1.0	-52.21	300.97	4.51	-47.70
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(OC)=C2)CC1	REAL250004853864	0	38	-1.0	-55.75	323.81	3.84	-51.91
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)N=C2)CC1	REAL250004853865	0	34	-1.0	-49.82	301.38	0.53	-49.29
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C(C)=O)=CN2C)CC1	REAL250004853866	0	37	-1.0	-53.54	322.86	4.22	-49.32
CCC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)CC1	REAL250004853867	0	38	-1.0	-53.84	302.04	4.26	-49.58
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2Cl)CC1	REAL250004853868	0	31	-1.0	-55.34	286.81	4.27	-51.07
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)CC1	REAL250004853869	0	31	-1.0	-50.27	281.44	3.94	-46.33
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)C=C2)CC1	REAL250004853870	0	31	-1.0	-50.53	291.76	4.40	-46.13
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)CC1	REAL250004853871	0	30	-1.0	-52.40	269.25	2.03	-50.37
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)CC1	REAL250004853872	0	31	-1.0	-50.49	287.66	3.57	-46.92
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C([N+](=O)[O-])C=C2)CC1	REAL250004853873	0	33	-1.0	-46.15	303.22	4.55	-41.60
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=CS2)CC1	REAL250004853874	0	31	-1.0	-53.44	282.37	3.36	-50.08
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)S2)CC1	REAL250004853875	0	31	-1.0	-54.92	287.30	3.51	-51.41
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=C2)CC1	REAL250004853876	0	31	-1.0	-53.55	291.01	4.31	-49.24
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)CC1	REAL250004853877	0	32	-1.0	-54.96	290.00	3.15	-51.81
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)C=C2)CC1	REAL250004853878	0	35	-1.0	-54.83	304.45	3.19	-51.64
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)CC1	REAL250004853879	0	31	-1.0	-60.25	278.84	3.85	-56.40
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)CC1	REAL250004853880	0	31	-1.0	-56.26	275.05	3.87	-52.39
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2)CC1	REAL250004853881	0	37	-1.0	-51.20	318.83	5.26	-45.94
CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC2)CC1	REAL250004853882	0	37	-1.0	-52.24	299.59	4.01	-48.23
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)C)C=C2)CC1	REAL250004853883	0	40	-1.0	-55.59	335.20	5.79	-49.80
CCC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2)CC1	REAL250004853884	0	28	-1.0	-54.86	265.44	2.67	-52.19
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=C(F)C=C2)CC1	REAL250004853885	0	37	-1.0	-48.33	325.24	5.33	-43.00
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)CC1	REAL250004853886	0	31	-1.0	-54.10	275.02	2.46	-51.64
CCC1(S(=O)(=O)[N-]C(=O)CC2C=CCC2)CC1	REAL250004853887	0	35	-1.0	-52.54	292.47	3.91	-48.63
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(COC)=C2)CC1	REAL250004853888	0	38	-1.0	-57.87	329.34	3.51	-54.36
CCC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(N2)SC=C3)CC1	REAL250004853889	0	32	-1.0	-52.59	297.87	2.61	-49.98
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(Cl)=CN2C)CC1	REAL250004853890	0	32	-1.0	-54.50	296.07	4.25	-50.25
CCC1(S(=O)(=O)[N-]C(=O)C2C(C=C(C)C)C2(C)C)CC1	REAL250004853891	0	44	-1.0	-54.68	357.76	5.69	-48.99
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC(C)=C2)CC1	REAL250004853892	0	40	-1.0	-51.37	340.24	5.93	-45.44
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(OC)=C2)CC1	REAL250004853893	0	35	-1.0	-58.39	303.76	3.10	-55.29
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(OC)C=C2)CC1	REAL250004853894	0	38	-1.0	-51.51	326.19	3.68	-47.83
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3OCOC3=C2)CC1	REAL250004853895	0	34	-1.0	-53.69	300.31	2.49	-51.20
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004853896	0	32	-1.0	-49.46	295.85	4.28	-45.18
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)CC1	REAL250004853897	0	34	-1.0	-54.57	289.42	4.42	-50.15
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2C)CC1	REAL250004853898	0	37	-1.0	-54.94	311.26	5.08	-49.86
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C)=C2)CC1	REAL250004853899	0	37	-1.0	-57.36	317.09	5.12	-52.24
CCC1(S(=O)(=O)[N-]C(=O)CCC2CCCC2)CC1	REAL250004853900	0	40	-1.0	-51.20	323.13	4.86	-46.34
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C=C1	REAL250004853901	0	38	-1.0	-53.83	326.30	4.12	-49.71
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)CC1	REAL250004853902	0	31	-1.0	-54.09	280.69	3.87	-50.22
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=C2)CC1	REAL250004853903	0	34	-1.0	-48.44	303.10	4.45	-43.99
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CS2)CC1	REAL250004853904	0	28	-1.0	-53.95	265.47	2.72	-51.23
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2F)CC1	REAL250004853905	0	31	-1.0	-53.28	285.23	3.92	-49.36
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)C(C)=C2)CC1	REAL250004853906	0	40	-1.0	-53.28	335.85	5.66	-47.62
CCC1(S(=O)(=O)[N-]C(=O)CC2=C(C)N(C)N=C2C)CC1	REAL250004853907	0	40	-1.0	-55.70	339.32	3.25	-52.45
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=C2)CC1	REAL250004853908	0	34	-1.0	-54.51	294.22	1.94	-52.57
CCC1(S(=O)(=O)[N-]C(=O)CCN2N=C(C)C=C2C)CC1	REAL250004853909	0	40	-1.0	-51.20	342.38	3.52	-47.68
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=C1	REAL250004853910	0	37	-1.0	-48.88	320.29	2.20	-46.68
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=N2)CC1	REAL250004853911	0	33	-1.0	-59.16	291.72	2.51	-56.65
CCC1(S(=O)(=O)[N-]C(=O)C2=C3N=CC=CN3N=C2)CC1	REAL250004853912	0	33	-1.0	-68.37	297.98	2.64	-65.73
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C=C1	REAL250004853913	0	37	-1.0	-55.85	317.93	5.32	-50.53
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2C)CC1	REAL250004853914	0	37	-1.0	-54.63	311.29	5.09	-49.54
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2F)CC1	REAL250004853915	0	34	-1.0	-55.02	302.85	4.50	-50.52
CCC1(S(=O)(=O)[N-]C(=O)COC2=CC=CC=C2C)CC1	REAL250004853916	0	38	-1.0	-54.97	326.43	4.97	-50.00
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2)CC1	REAL250004853917	0	34	-1.0	-56.83	295.68	4.46	-52.37
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(C)=C2)CC1	REAL250004853918	0	37	-1.0	-57.48	312.65	5.00	-52.48
CCC1(S(=O)(=O)[N-]C(=O)C(C)OC2=CC=CC=C2)CC1	REAL250004853919	0	38	-1.0	-55.75	323.38	4.85	-50.90
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(OC)=C2)CC1	REAL250004853920	0	38	-1.0	-54.04	326.94	3.76	-50.28
CCC1(S(=O)(=O)[N-]C(=O)CCC2CCCCC2)CC1	REAL250004853921	0	43	-1.0	-50.85	339.61	5.44	-45.41
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C)S2)CC1	REAL250004853922	0	33	-1.0	-52.73	299.38	2.16	-50.57
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)CC1	REAL250004853923	0	31	-1.0	-54.08	278.69	1.50	-52.58
CCC1(S(=O)(=O)[N-]C(=O)C2CC=CCC2)CC1	REAL250004853924	0	35	-1.0	-51.94	291.35	3.68	-48.26
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=C2)CC1	REAL250004853925	0	34	-1.0	-54.70	296.92	3.29	-51.41
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2C)CC1	REAL250004853926	0	38	-1.0	-54.92	324.90	5.50	-49.42
CCC1(S(=O)(=O)[N-]C(=O)COC2=CC=CC(C)=C2)CC1	REAL250004853927	0	38	-1.0	-55.01	327.76	4.93	-50.08
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)S2)CC1	REAL250004853928	0	28	-1.0	-48.78	282.48	3.34	-45.44
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC(C)=C2)CC1	REAL250004853929	0	38	-1.0	-54.43	328.76	5.64	-48.79
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2C)CC1	REAL250004853930	0	37	-1.0	-52.12	314.58	5.00	-47.12
CCC1(S(=O)(=O)[N-]C(=O)CN2C=CC=CC2=O)CC1	REAL250004853931	0	34	-1.0	-61.02	301.61	3.08	-57.94
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCCC3=C2)CC1	REAL250004853932	0	38	-1.0	-57.59	319.81	5.70	-51.89
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(COC)C=C2)CC1	REAL250004853933	0	38	-1.0	-55.84	330.10	3.61	-52.23
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)C=C2)CC1	REAL250004853934	0	35	-1.0	-54.69	309.53	0.67	-54.02
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2F)CC1	REAL250004853935	0	37	-1.0	-54.15	324.40	5.30	-48.85
CCC1(S(=O)(=O)[N-]C(=O)CSCC#N)CC1	REAL250004853936	0	29	-1.0	-53.24	281.30	2.54	-50.70
CCC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CC=C3O2)CC1	REAL250004853937	0	34	-1.0	-56.25	303.76	4.08	-52.17
CCC1(S(=O)(=O)[N-]C(=O)CC(C)C2=CC=CC=C2)CC1	REAL250004853938	0	40	-1.0	-50.67	332.27	5.67	-45.00
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)CC1	REAL250004853939	0	32	-1.0	-57.67	278.73	3.71	-53.96
CCC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(CCC3)S2)CC1	REAL250004853940	0	35	-1.0	-56.13	311.34	4.75	-51.38
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(C)C=C2)CC1	REAL250004853941	0	38	-1.0	-54.38	328.76	5.65	-48.73
CCC1(S(=O)(=O)[N-]C(=O)CNC(=O)OC)CC1	REAL250004853942	0	32	-1.0	-46.77	286.92	-1.43	-48.20
CCC1(S(=O)(=O)[N-]C(=O)C(C)SC)CC1	REAL250004853943	0	31	-1.0	-52.77	278.93	2.48	-50.29
CCSCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004853944	0	34	-1.0	-48.50	303.62	3.60	-44.90
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)O1	REAL250004853945	0	34	-1.0	-55.73	300.10	3.30	-52.43
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(N)=O)=C2)CC1	REAL250004853946	0	35	-1.0	-66.65	308.78	0.58	-66.07
CCC1(S(=O)(=O)[N-]C(=O)C2CCN(C)C(=O)C2)CC1	REAL250004853947	0	38	-1.0	-51.63	316.13	1.80	-49.83
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)C=C2)CC1	REAL250004853948	0	34	-1.0	-48.75	299.09	2.57	-46.18
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2COC)CC1	REAL250004853949	0	38	-1.0	-53.97	322.15	3.66	-50.31
CCC1=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C=NN1C	REAL250004853950	0	37	-1.0	-55.09	316.56	2.68	-52.41
CCCC1=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C=NN1C	REAL250004853951	0	40	-1.0	-55.57	338.06	3.45	-52.12
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=C1	REAL250004853952	0	34	-1.0	-49.30	298.79	1.42	-47.88
CCC1(S(=O)(=O)[N-]C(=O)CCC2CCCO2)CC1	REAL250004853953	0	38	-1.0	-52.89	315.34	2.57	-50.32
CCC1(S(=O)(=O)[N-]C(=O)C2COCCO2)CC1	REAL250004853954	0	33	-1.0	-52.80	282.46	0.52	-52.28
CCC1(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)CC1	REAL250004853955	0	33	-1.0	-48.70	291.54	3.16	-45.54
CCC1(S(=O)(=O)[N-]C(=O)COC2CCCCC2)CC1	REAL250004853956	0	41	-1.0	-54.18	333.90	4.36	-49.82
CCOCCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004853957	0	37	-1.0	-52.17	314.45	2.28	-49.89
CCC1(S(=O)(=O)[N-]C(=O)CCOC(C)C)CC1	REAL250004853958	0	37	-1.0	-49.02	313.22	2.26	-46.76
CCC1(S(=O)(=O)[N-]C(=O)CN(C)C(=O)OC)CC1	REAL250004853959	0	35	-1.0	-57.14	307.67	1.47	-55.67
CCC1(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)CC1	REAL250004853960	0	32	-1.0	-60.55	279.63	2.24	-58.31
CCC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2CCCC3)CC1	REAL250004853961	0	37	-1.0	-58.80	312.94	3.65	-55.15
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C([N+](=O)[O-])N2)CC1	REAL250004853962	0	31	-1.0	-44.34	291.22	3.02	-41.32
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NN2C)CC1	REAL250004853963	0	35	-1.0	-51.66	309.09	2.62	-49.04
CCC1(S(=O)(=O)[N-]C(=O)COCC2CC2)CC1	REAL250004853964	0	35	-1.0	-54.07	303.67	3.28	-50.79
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C(C)(C)C)=NN2)CC1	REAL250004853965	0	40	-1.0	-49.69	337.68	2.57	-47.12
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)CC1	REAL250004853966	0	34	-1.0	-56.49	296.45	4.55	-51.94
CCC1(S(=O)(=O)[N-]C(=O)CC2CCCC2)CC1	REAL250004853967	0	37	-1.0	-51.53	301.28	4.10	-47.43
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004853968	0	38	-1.0	-62.07	323.46	5.12	-56.95
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2C)CC1	REAL250004853969	0	37	-1.0	-55.20	306.72	4.96	-50.24
CCC1(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)CC1	REAL250004853970	0	31	-1.0	-50.06	287.42	3.41	-46.65
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004853971	0	42	-1.0	-51.61	334.77	5.05	-46.56
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(CC#N)=C2)CC1	REAL250004853972	0	35	-1.0	-60.63	316.54	4.95	-55.68
CCC(C(=O)[N-]S(=O)(=O)C1(CC)CC1)C1=CC=CC=C1	REAL250004853973	0	40	-1.0	-52.90	333.93	5.64	-47.26
CCCCCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004853974	0	39	-1.0	-50.30	323.42	4.59	-45.71
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004853975	0	38	-1.0	-53.24	330.92	0.14	-53.10
CCC1(S(=O)(=O)[N-]C(=O)CCNC(C)=O)CC1	REAL250004853976	0	34	-1.0	-57.99	297.93	-0.19	-58.18
CCC1(S(=O)(=O)[N-]C(=O)CC2CCCO2)CC1	REAL250004853977	0	35	-1.0	-56.97	293.37	2.20	-54.77
CCC1(S(=O)(=O)[N-]C(=O)CSCCOC)CC1	REAL250004853978	0	35	-1.0	-50.14	315.62	1.87	-48.27
CCOC1CC1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004853979	0	35	-1.0	-50.57	303.51	2.16	-48.41
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)CC1	REAL250004853980	0	32	-1.0	-46.13	280.01	2.41	-43.72
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004853981	0	35	-1.0	-46.08	299.46	3.09	-42.99
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C(C)C)CC1	REAL250004853982	0	38	-1.0	-46.77	319.24	3.90	-42.87
CCC1(S(=O)(=O)[N-]C(=O)C(C)NC(C)=O)CC1	REAL250004853983	0	34	-1.0	-48.83	296.34	-0.01	-48.84
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)O2)CC1	REAL250004853984	0	31	-1.0	-55.96	278.61	2.52	-53.44
CCC1(S(=O)(=O)[N-]C(=O)C2(C3=CC=CC=C3)CC2)CC1	REAL250004853985	0	38	-1.0	-54.17	318.74	5.97	-48.20
C=CCSCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004853986	0	32	-1.0	-51.82	294.76	3.36	-48.46
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)CC1	REAL250004853987	0	31	-1.0	-55.31	274.58	2.34	-52.97
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=C2C)CC1	REAL250004853988	0	37	-1.0	-58.21	320.50	3.88	-54.33
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N2C)CC1	REAL250004853989	0	35	-1.0	-57.95	298.78	4.25	-53.70
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(COC)O2)CC1	REAL250004853990	0	35	-1.0	-56.36	312.27	1.58	-54.78
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2SC)CC1	REAL250004853991	0	35	-1.0	-57.94	310.00	4.75	-53.19
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC=C2C)CC1	REAL250004853992	0	34	-1.0	-50.98	296.77	4.48	-46.50
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3OCCC3=C2)CC1	REAL250004853993	0	36	-1.0	-54.76	310.17	3.64	-51.12
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=NN2)CC1	REAL250004853994	0	35	-1.0	-49.62	307.25	2.20	-47.42
CCC1(S(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C)CC1	REAL250004853995	0	45	-1.0	-50.41	342.67	5.03	-45.38
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C(C)=C2)CC1	REAL250004853996	0	38	-1.0	-61.47	318.67	4.27	-57.20
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)CC1	REAL250004853997	0	34	-1.0	-50.78	299.58	3.38	-47.40
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CS2)CC1	REAL250004853998	0	34	-1.0	-50.19	309.06	4.36	-45.83
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(SC)C=C2)CC1	REAL250004853999	0	35	-1.0	-54.24	315.09	4.88	-49.36
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)ON=C2C)CC1	REAL250004854000	0	33	-1.0	-50.42	295.65	2.56	-47.86
CCC1(S(=O)(=O)[N-]C(=O)COCC2=CC=CC=C2)CC1	REAL250004854001	0	38	-1.0	-55.04	331.91	4.74	-50.30
CCC1(S(=O)(=O)[N-]C(=O)COC2CCCC2)CC1	REAL250004854002	0	38	-1.0	-54.57	316.69	3.77	-50.80
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854003	0	37	-1.0	-48.51	316.93	0.80	-47.71
CCC1(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)CC1	REAL250004854004	0	34	-1.0	-50.14	299.83	2.44	-47.70
CCC1(S(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O)CC1	REAL250004854005	0	35	-1.0	-66.64	315.17	-1.04	-67.68
CCC1(S(=O)(=O)[N-]C(=O)CN(C)C(C)=O)CC1	REAL250004854006	0	34	-1.0	-60.01	292.71	1.49	-58.52
CCC1(S(=O)(=O)[N-]C(=O)CSC(C)C)CC1	REAL250004854007	0	34	-1.0	-52.34	300.23	3.43	-48.91
CCCCSCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854008	0	37	-1.0	-51.43	324.95	4.38	-47.05
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC=C2F)CC1	REAL250004854009	0	31	-1.0	-54.92	285.24	3.92	-51.00
CCC1(S(=O)(=O)[N-]C(=O)COC2=NOC(C)=C2)CC1	REAL250004854010	0	34	-1.0	-55.71	306.18	1.20	-54.51
CCC1(S(=O)(=O)[N-]C(=O)CCN2C=CC=CC2=O)CC1	REAL250004854011	0	37	-1.0	-59.56	322.64	3.53	-56.03
CCC1(S(=O)(=O)[N-]C(=O)CCCCNC(N)=O)CC1	REAL250004854012	0	39	-1.0	-58.42	334.15	-1.42	-59.84
CCC1(S(=O)(=O)[N-]C(=O)CCSC)CC1	REAL250004854013	0	31	-1.0	-48.52	282.16	2.72	-45.80
CCC1(S(=O)(=O)[N-]C(=O)CSC(C)(C)C)CC1	REAL250004854014	0	37	-1.0	-52.82	316.82	3.91	-48.91
CCC1(S(=O)(=O)[N-]C(=O)CC2=C(C)ON=C2C)CC1	REAL250004854015	0	36	-1.0	-51.10	314.71	3.24	-47.86
CCC1(S(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C)CC1	REAL250004854016	0	40	-1.0	-47.96	334.83	1.21	-46.75
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854017	0	36	-1.0	-50.67	317.13	3.30	-47.37
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=CNN=C32)CC1	REAL250004854018	0	34	-1.0	-73.20	300.92	2.58	-70.62
CCC1(S(=O)(=O)[N-]C(=O)C2=C3NN=CC3=CC=C2)CC1	REAL250004854018	1	34	-1.0	-58.90	298.70	2.58	-56.32
CCC1(S(=O)(=O)[N-]C(=O)C2CC2(Cl)Cl)CC1	REAL250004854019	0	28	-1.0	-47.23	276.75	3.25	-43.98
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)S1	REAL250004854020	0	34	-1.0	-54.63	308.78	4.30	-50.33
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=C1C	REAL250004854021	0	41	-1.0	-61.39	340.47	5.15	-56.24
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2OC)CC1	REAL250004854022	0	38	-1.0	-61.83	323.00	4.86	-56.97
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2[N+](=O)[O-])CC1	REAL250004854023	0	33	-1.0	-67.60	297.89	4.88	-62.72
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC([N+](=O)[O-])=C2)CC1	REAL250004854024	0	33	-1.0	-55.17	302.47	4.45	-50.72
CCCCCCCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854025	0	45	-1.0	-50.66	366.41	6.15	-44.51
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2OC)CC1	REAL250004854026	0	35	-1.0	-61.41	301.61	4.19	-57.22
CCCCCCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854027	0	42	-1.0	-50.45	344.91	5.37	-45.08
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC=CC=C2)CC1	REAL250004854028	0	40	-1.0	-53.27	328.91	5.38	-47.89
CCC1(S(=O)(=O)[N-]C(=O)C(OC)C2=CC=CC=C2)CC1	REAL250004854029	0	38	-1.0	-55.97	329.76	4.50	-51.47
CCC1(S(=O)(=O)[N-]C(=O)CCCC2=CC=CC=C2)CC1	REAL250004854030	0	40	-1.0	-52.04	340.32	6.05	-45.99
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C(C)C)=NN2)CC1	REAL250004854031	0	37	-1.0	-49.36	317.64	1.96	-47.40
CCC1(S(=O)(=O)[N-]C(=O)C2=CN3C=CC=CC3=N2)CC1	REAL250004854032	0	34	-1.0	-64.25	303.01	4.12	-60.13
CCCSCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854033	0	34	-1.0	-51.67	303.45	3.60	-48.07
CCC1(S(=O)(=O)[N-]C(=O)C=C(C)C2CC2)CC1	REAL250004854034	0	35	-1.0	-53.10	292.94	4.18	-48.92
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(OC)=C2)CC1	REAL250004854035	0	34	-1.0	-52.91	301.64	0.51	-52.40
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(Cl)=C2)CC1	REAL250004854036	0	30	-1.0	-47.53	286.31	2.45	-45.08
CCC1(S(=O)(=O)[N-]C(=O)C2=CNC(C(N)=O)=C2)CC1	REAL250004854037	0	33	-1.0	-65.10	297.81	-1.70	-66.80
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2OCO3)CC1	REAL250004854038	0	34	-1.0	-61.52	300.34	2.90	-58.62
CCC1(S(=O)(=O)[N-]C(=O)C=C(C2CC2)C2CC2)CC1	REAL250004854039	0	39	-1.0	-53.02	320.56	5.38	-47.64
CCC1(S(=O)(=O)[N-]C(=O)C=C(C)C2=CC=CC=C2)CC1	REAL250004854040	0	38	-1.0	-52.77	326.82	5.72	-47.05
CCC1(S(=O)(=O)[N-]C(=O)C=C2CCCC2)CC1	REAL250004854041	0	35	-1.0	-53.99	291.37	3.98	-50.01
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NN2C)CC1	REAL250004854042	0	34	-1.0	-52.22	293.59	2.56	-49.66
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=C1	REAL250004854043	0	38	-1.0	-58.15	325.61	4.04	-54.11
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CN(C)N=C2)CC1	REAL250004854044	0	37	-1.0	-52.68	321.65	3.05	-49.63
CCC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)N=CS2)CC1	REAL250004854045	0	27	-1.0	-52.53	274.37	1.28	-51.25
CCCCSC(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854046	0	40	-1.0	-52.58	343.39	4.95	-47.63
CCC1(S(=O)(=O)[N-]C(=O)CCC2=NC=CS2)CC1	REAL250004854047	0	33	-1.0	-51.14	303.62	2.38	-48.76
CCC1(S(=O)(=O)[N-]C(=O)CSCCC(C)C)CC1	REAL250004854048	0	40	-1.0	-51.34	342.51	4.89	-46.45
CCOC(CC)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854049	0	37	-1.0	-54.58	308.60	3.10	-51.48
CCC1(S(=O)(=O)[N-]C(=O)C(C)OCC(C)C)CC1	REAL250004854050	0	40	-1.0	-54.51	333.82	3.88	-50.63
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854051	0	37	-1.0	-52.17	308.35	4.34	-47.83
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)S2)CC1	REAL250004854052	0	34	-1.0	-51.54	309.54	4.37	-47.17
CCC1=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)SC=C1	REAL250004854053	0	34	-1.0	-53.65	302.81	4.08	-49.57
CCC1(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)CC1	REAL250004854054	0	30	-1.0	-66.21	278.95	-1.42	-67.63
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2CCC3)CC1	REAL250004854055	0	38	-1.0	-58.13	316.77	5.65	-52.48
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C(C)C)CC1	REAL250004854056	0	40	-1.0	-56.50	338.28	3.37	-53.13
CCC1(S(=O)(=O)[N-]C(=O)C(C)OCC2CC2)CC1	REAL250004854057	0	38	-1.0	-54.64	323.65	4.00	-50.64
CCC1(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)CC1	REAL250004854058	0	37	-1.0	-50.35	305.48	4.28	-46.07
CCC1(S(=O)(=O)[N-]C(=O)CC2CCCCC2C)CC1	REAL250004854059	0	43	-1.0	-51.60	326.92	4.88	-46.72
CCC1(S(=O)(=O)[N-]C(=O)CC(C2CC2)C2CC2)CC1	REAL250004854060	0	41	-1.0	-50.51	335.79	5.47	-45.04
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)S1	REAL250004854061	0	33	-1.0	-52.94	303.85	2.33	-50.61
C=CCCOCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854062	0	35	-1.0	-52.98	306.31	3.06	-49.92
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)NC2=O)CC1	REAL250004854063	0	34	-1.0	-68.73	298.47	1.64	-67.09
CCC1(S(=O)(=O)[N-]C(=O)CCOCCOC)CC1	REAL250004854064	0	38	-1.0	-50.59	326.57	0.78	-49.81
CCC1(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)CC1	REAL250004854065	0	32	-1.0	-46.84	277.18	-1.02	-47.86
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854066	0	40	-1.0	-53.84	334.97	4.00	-49.84
CCC1(S(=O)(=O)[N-]C(=O)COCCC(C)C)CC1	REAL250004854067	0	40	-1.0	-53.11	332.56	3.79	-49.32
CCC1(S(=O)(=O)[N-]C(=O)C(C)OCCC(C)C)CC1	REAL250004854068	0	43	-1.0	-53.90	352.77	4.49	-49.41
CCC1(S(=O)(=O)[N-]C(=O)CCCCOC)CC1	REAL250004854069	0	37	-1.0	-49.85	314.09	2.09	-47.76
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854070	0	38	-1.0	-53.97	326.52	3.75	-50.22
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)N(C)N=C2)CC1	REAL250004854071	0	38	-1.0	-54.83	321.90	3.32	-51.51
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3COCC3=C2)CC1	REAL250004854072	0	36	-1.0	-54.73	310.26	3.10	-51.63
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)S2)CC1	REAL250004854073	0	30	-1.0	-53.28	282.37	1.58	-51.70
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CSC=N2)CC1	REAL250004854074	0	31	-1.0	-57.04	293.79	2.16	-54.88
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)CC1	REAL250004854075	0	31	-1.0	-51.35	274.25	1.98	-49.37
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)N=C2)CC1	REAL250004854076	0	34	-1.0	-49.24	306.18	-1.14	-50.38
CCC1(S(=O)(=O)[N-]C(=O)C2(C(F)(F)F)CC2)CC1	REAL250004854077	0	31	-1.0	-48.43	280.66	3.46	-44.97
CCC1(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)CC1	REAL250004854078	0	34	-1.0	-53.77	300.25	2.25	-51.52
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854079	0	37	-1.0	-52.73	314.15	3.40	-49.33
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(C)=C2)CC1	REAL250004854080	0	37	-1.0	-52.55	318.84	5.13	-47.42
CCC1(S(=O)(=O)[N-]C(=O)C2CCCCCC2)CC1	REAL250004854081	0	40	-1.0	-52.23	310.63	4.52	-47.71
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C#N)C=C2)CC1	REAL250004854082	0	35	-1.0	-47.82	318.29	4.85	-42.97
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2F)CC1	REAL250004854083	0	31	-1.0	-59.07	285.13	3.91	-55.16
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCOCC2)CC1	REAL250004854084	0	38	-1.0	-51.05	304.37	1.75	-49.30
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=C1C	REAL250004854085	0	40	-1.0	-57.44	342.43	3.35	-54.09
CCC1(S(=O)(=O)[N-]C(=O)CC2CCCC(C)C2)CC1	REAL250004854086	0	43	-1.0	-51.22	338.11	5.32	-45.90
CCCC(C)CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854087	0	39	-1.0	-50.15	315.37	4.23	-45.92
CCSC(C(=O)[N-]S(=O)(=O)C1(CC)CC1)C(C)C	REAL250004854088	0	40	-1.0	-50.71	337.27	4.57	-46.14
CCC1(S(=O)(=O)[N-]C(=O)CC(C)CC(C)C)CC1	REAL250004854089	0	42	-1.0	-50.33	332.53	4.74	-45.59
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2F)CC1	REAL250004854090	0	34	-1.0	-60.37	300.23	4.52	-55.85
CCC1(S(=O)(=O)[N-]C(=O)CCN2CCCC2=O)CC1	REAL250004854091	0	38	-1.0	-57.97	323.48	2.53	-55.44
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=CC=C2C)CC1	REAL250004854092	0	40	-1.0	-52.90	335.62	5.62	-47.28
CCC1(S(=O)(=O)[N-]C(=O)C2CCCOC2)CC1	REAL250004854093	0	35	-1.0	-50.06	290.54	1.40	-48.66
CCC1(S(=O)(=O)[N-]C(=O)C2=CSC=N2)CC1	REAL250004854094	0	27	-1.0	-58.00	260.69	0.47	-57.53
CCC1(S(=O)(=O)[N-]C(=O)CC2CC3CCC2C3)CC1	REAL250004854095	0	41	-1.0	-52.67	321.34	4.93	-47.74
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CS2)CC1	REAL250004854096	0	35	-1.0	-55.86	311.08	4.78	-51.08
CCC1(S(=O)(=O)[N-]C(=O)CCCN2C=CC=N2)CC1	REAL250004854097	0	37	-1.0	-57.67	321.33	3.23	-54.44
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854098	0	41	-1.0	-56.58	347.69	2.62	-53.96
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)CC1	REAL250004854099	0	30	-1.0	-55.60	271.10	-0.95	-56.55
CCC1(S(=O)(=O)[N-]C(=O)C2=C(OC)C=CS2)CC1	REAL250004854100	0	32	-1.0	-62.22	293.66	2.92	-59.30
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=C(C)C=C2)CC1	REAL250004854101	0	40	-1.0	-52.92	335.76	5.64	-47.28
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)CC1	REAL250004854102	0	37	-1.0	-53.45	298.48	3.81	-49.64
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN(C)C2=O)CC1	REAL250004854103	0	34	-1.0	-71.38	297.24	2.94	-68.44
CCC1(S(=O)(=O)[N-]C(=O)C2CCC3=CC=CC=C32)CC1	REAL250004854104	0	38	-1.0	-53.70	316.90	5.78	-47.92
CCC1(S(=O)(=O)[N-]C(=O)CCNC(=O)OC)CC1	REAL250004854105	0	35	-1.0	-53.33	309.05	-0.79	-54.12
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2C)CC1	REAL250004854106	0	40	-1.0	-51.39	334.17	5.74	-45.65
CCC1(S(=O)(=O)[N-]C(=O)CCCNC(=O)OC)CC1	REAL250004854107	0	38	-1.0	-50.93	330.55	0.00	-50.93
CCC1(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)CC1	REAL250004854108	0	38	-1.0	-51.98	313.32	4.68	-47.30
CCC1(S(=O)(=O)[N-]C(=O)CCCC(C)(C)C)CC1	REAL250004854109	0	42	-1.0	-50.96	335.65	4.71	-46.25
CCC(CC(=O)[N-]S(=O)(=O)C1(CC)CC1)C(C)C	REAL250004854110	0	42	-1.0	-51.28	323.68	4.41	-46.87
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(C)=C2)CC1	REAL250004854111	0	34	-1.0	-50.51	300.96	4.50	-46.01
CCC1(S(=O)(=O)[N-]C(=O)COCC2CCCO2)CC1	REAL250004854112	0	39	-1.0	-58.92	329.07	2.16	-56.76
CCC1(S(=O)(=O)[N-]C(=O)C2=COC3=CC=CC=C23)CC1	REAL250004854113	0	34	-1.0	-58.80	302.39	4.03	-54.77
CCC1(S(=O)(=O)[N-]C(=O)C2COC3=CC=CC=C32)CC1	REAL250004854114	0	36	-1.0	-52.10	309.20	3.43	-48.67
CCC1(S(=O)(=O)[N-]C(=O)C=CC2CCOCC2)CC1	REAL250004854115	0	39	-1.0	-53.53	325.47	2.98	-50.55
CCC1(S(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O)CC1	REAL250004854116	0	36	-1.0	-64.83	322.56	-0.20	-65.03
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C)CC1	REAL250004854117	0	34	-1.0	-55.48	296.81	2.06	-53.42
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(SC)O2)CC1	REAL250004854118	0	32	-1.0	-53.28	300.07	2.87	-50.41
CCC1(S(=O)(=O)[N-]C(=O)C(C)CC2=CC=CC=C2)CC1	REAL250004854119	0	40	-1.0	-51.54	335.23	5.73	-45.81
CCN1C=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C=N1	REAL250004854120	0	34	-1.0	-54.04	300.20	2.37	-51.67
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(OC)N=C2)CC1	REAL250004854121	0	33	-1.0	-47.54	297.05	-1.43	-48.97
CCCCOCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854122	0	37	-1.0	-53.16	314.99	3.28	-49.88
CCC1(S(=O)(=O)[N-]C(=O)C2=CN3C=NN=C3C=C2)CC1	REAL250004854123	0	33	-1.0	-47.65	295.28	5.08	-42.57
CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)NC)CCC2)CC1	REAL250004854124	0	38	-1.0	-53.92	318.32	1.01	-52.91
CCC1(S(=O)(=O)[N-]C(=O)CC2CCOCC2)CC1	REAL250004854125	0	38	-1.0	-50.02	308.33	2.31	-47.71
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CSC=N2)CC1	REAL250004854126	0	33	-1.0	-52.85	303.13	2.29	-50.56
CCC1(S(=O)(=O)[N-]C(=O)C(C)CSC)CC1	REAL250004854127	0	34	-1.0	-48.81	300.55	3.26	-45.55
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC=C2F)CC1	REAL250004854128	0	37	-1.0	-52.61	318.07	4.93	-47.68
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854129	0	40	-1.0	-61.69	340.02	1.42	-60.27
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)C=C2C)CC1	REAL250004854130	0	38	-1.0	-53.26	318.80	3.73	-49.53
CCC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C32)CC1	REAL250004854131	0	35	-1.0	-53.45	301.70	4.93	-48.52
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)CC1	REAL250004854132	0	40	-1.0	-52.26	313.87	4.41	-47.85
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)OC=N2)CC1	REAL250004854133	0	36	-1.0	-56.94	311.01	0.40	-56.54
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CN(C)N=C2C)CC1	REAL250004854134	0	40	-1.0	-52.84	342.36	3.60	-49.24
CCC1(S(=O)(=O)[N-]C(=O)COC2CCOCC2)CC1	REAL250004854135	0	39	-1.0	-54.80	325.09	1.97	-52.83
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854136	0	45	-1.0	-50.51	349.66	5.54	-44.97
CCC1(S(=O)(=O)[N-]C(=O)C2CCSCC2)CC1	REAL250004854137	0	35	-1.0	-49.14	298.96	3.76	-45.38
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C(C)C)C=C2)CC1	REAL250004854138	0	37	-1.0	-61.69	318.16	2.84	-58.85
CCC1(S(=O)(=O)[N-]C(=O)CC2CCC(C)CC2)CC1	REAL250004854139	0	43	-1.0	-51.57	331.07	5.10	-46.47
CCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)CC1	REAL250004854140	0	39	-1.0	-49.34	303.87	3.61	-45.73
CCC1(S(=O)(=O)[N-]C(=O)C(C)CC2CCCC2)CC1	REAL250004854141	0	43	-1.0	-52.25	339.93	5.37	-46.88
CCC1(S(=O)(=O)[N-]C(=O)CCC2CCCCO2)CC1	REAL250004854142	0	41	-1.0	-52.20	333.44	3.39	-48.81
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854143	0	38	-1.0	-47.17	320.21	3.04	-44.13
CCC1(S(=O)(=O)[N-]C(=O)C(C)OC2CCCC2)CC1	REAL250004854144	0	41	-1.0	-54.87	333.70	4.32	-50.55
CCC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)CC1	REAL250004854145	0	36	-1.0	-56.84	295.25	1.71	-55.13
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC(F)=C2)CC1	REAL250004854146	0	37	-1.0	-49.25	320.77	5.03	-44.22
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=N2)CC1	REAL250004854147	0	33	-1.0	-56.42	289.30	0.44	-55.98
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CS2)CC1	REAL250004854148	0	34	-1.0	-51.29	305.01	4.12	-47.17
CCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)CC1	REAL250004854149	0	39	-1.0	-51.14	314.15	3.93	-47.21
CCC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(C=CO3)S2)CC1	REAL250004854150	0	31	-1.0	-55.36	292.97	3.05	-52.31
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC(C)=C2)CC1	REAL250004854151	0	40	-1.0	-53.02	335.76	5.63	-47.39
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CSC=C2)CC1	REAL250004854152	0	34	-1.0	-50.91	305.41	4.00	-46.91
CCOC1=CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=CC=N1	REAL250004854153	0	37	-1.0	-52.86	323.49	1.44	-51.42
CCC1=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)N=CO1	REAL250004854154	0	33	-1.0	-56.17	291.00	-0.22	-56.39
CCCCSCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854155	0	40	-1.0	-48.21	346.62	5.18	-43.03
CCC1(S(=O)(=O)[N-]C(=O)C=CC2CCCCC2)CC1	REAL250004854156	0	41	-1.0	-53.05	334.54	5.38	-47.67
CCC1(S(=O)(=O)[N-]C(=O)CCCCSC)CC1	REAL250004854157	0	37	-1.0	-49.53	325.15	4.26	-45.27
CCC1(S(=O)(=O)[N-]C(=O)CC2CCOC2)CC1	REAL250004854158	0	35	-1.0	-50.66	291.79	1.51	-49.15
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)CC1	REAL250004854159	0	40	-1.0	-52.62	312.79	4.36	-48.26
CCC1(S(=O)(=O)[N-]C(=O)C2=C3C=CC=CN3N=C2)CC1	REAL250004854160	0	34	-1.0	-61.88	301.16	3.46	-58.42
CCC1(S(=O)(=O)[N-]C(=O)C2CCCCCCC2)CC1	REAL250004854161	0	43	-1.0	-52.99	320.93	4.91	-48.08
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)CC1	REAL250004854162	0	34	-1.0	-54.21	298.27	3.66	-50.55
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(F)=C2)CC1	REAL250004854163	0	34	-1.0	-52.14	302.09	4.55	-47.59
CCC1(S(=O)(=O)[N-]C(=O)CCC2CCC(C)O2)CC1	REAL250004854164	0	41	-1.0	-53.08	336.60	3.35	-49.73
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854165	0	39	-1.0	-48.94	304.84	3.76	-45.18
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854166	0	45	-1.0	-51.33	362.08	5.87	-45.46
CCC1(S(=O)(=O)[N-]C(=O)CCC2CCOCC2)CC1	REAL250004854167	0	41	-1.0	-51.57	330.75	3.05	-48.52
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=C(C)O2)CC1	REAL250004854168	0	37	-1.0	-55.74	320.16	4.49	-51.25
CCC1(S(=O)(=O)[N-]C(=O)CCCC2CCCC2)CC1	REAL250004854169	0	43	-1.0	-50.72	344.62	5.63	-45.09
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(C3CC3)=C2)CC1	REAL250004854170	0	38	-1.0	-62.92	328.41	3.46	-59.46
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)CC1	REAL250004854171	0	33	-1.0	-51.50	285.47	2.65	-48.85
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854172	0	45	-1.0	-50.04	358.37	5.79	-44.25
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)CC1	REAL250004854173	0	40	-1.0	-52.07	318.86	4.61	-47.46
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2F)CC1	REAL250004854174	0	34	-1.0	-60.04	300.23	4.53	-55.51
CCC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2C)CC1	REAL250004854175	0	31	-1.0	-53.73	282.34	3.30	-50.43
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)S2)CC1	REAL250004854176	0	29	-1.0	-46.92	287.08	3.30	-43.62
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C)O2)CC1	REAL250004854177	0	34	-1.0	-56.29	296.50	3.16	-53.13
CCC1(S(=O)(=O)[N-]C(=O)CCC2CCC2)CC1	REAL250004854178	0	37	-1.0	-51.05	307.16	4.32	-46.73
C=CCOCCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854179	0	38	-1.0	-52.40	327.35	2.85	-49.55
CCC1(S(=O)(=O)[N-]C(=O)C2CC2C2CCCCC2)CC1	REAL250004854180	0	44	-1.0	-52.84	341.65	5.88	-46.96
CCC1(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)CC1	REAL250004854181	0	30	-1.0	-45.11	277.05	2.64	-42.47
CCC1(S(=O)(=O)[N-]C(=O)CC2CCCCCC2)CC1	REAL250004854182	0	43	-1.0	-52.10	329.61	5.08	-47.02
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CN(C)N=C2)CC1	REAL250004854183	0	37	-1.0	-55.74	319.16	2.79	-52.95
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854184	0	45	-1.0	-52.30	356.56	5.50	-46.80
CCC1(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)CC1	REAL250004854185	0	34	-1.0	-51.69	299.57	3.22	-48.47
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C)CC1	REAL250004854186	0	42	-1.0	-50.26	324.38	4.44	-45.82
CCC1(S(=O)(=O)[N-]C(=O)CCC2CCCOC2)CC1	REAL250004854187	0	41	-1.0	-50.32	330.67	3.06	-47.26
CCC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)CC1	REAL250004854188	0	33	-1.0	-57.49	286.35	2.51	-54.98
CCC1(S(=O)(=O)[N-]C(=O)C2(CC)CCC2)CC1	REAL250004854189	0	37	-1.0	-53.16	298.54	4.22	-48.94
CCC1(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)CC1	REAL250004854190	0	40	-1.0	-52.21	316.79	4.33	-47.88
CCC1(S(=O)(=O)[N-]C(=O)CCC2CCOC2)CC1	REAL250004854191	0	38	-1.0	-50.29	314.12	2.29	-48.00
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C#N)=CS2)CC1	REAL250004854192	0	29	-1.0	-50.95	286.40	3.11	-47.84
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C(C)C)=NN2C)CC1	REAL250004854193	0	40	-1.0	-52.37	333.85	3.81	-48.56
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(C(C)C)=C2)CC1	REAL250004854194	0	40	-1.0	-62.57	337.56	3.19	-59.38
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(OC)=CS2)CC1	REAL250004854195	0	32	-1.0	-53.93	295.96	2.05	-51.88
CCC1(S(=O)(=O)[N-]C(=O)CCCCCC(C)C)CC1	REAL250004854196	0	45	-1.0	-50.50	362.48	5.87	-44.63
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=C(C)O2)CC1	REAL250004854197	0	37	-1.0	-51.04	321.50	4.20	-46.84
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(OC)=N2)CC1	REAL250004854198	0	34	-1.0	-55.76	302.30	0.42	-55.34
CCC1(S(=O)(=O)[N-]C(=O)COC2CCOC2)CC1	REAL250004854199	0	36	-1.0	-56.87	307.45	1.15	-55.72
CCC1(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)CC1	REAL250004854200	0	38	-1.0	-54.29	312.05	4.57	-49.72
CCC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)CC1	REAL250004854201	0	31	-1.0	-46.24	277.42	2.93	-43.31
CCCC1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CC1	REAL250004854202	0	37	-1.0	-54.07	308.26	4.30	-49.77
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854203	0	42	-1.0	-53.79	323.92	4.13	-49.66
CCC1(S(=O)(=O)[N-]C(=O)C2(CCOC)CCC2)CC1	REAL250004854204	0	41	-1.0	-53.51	334.07	2.86	-50.65
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)CC1	REAL250004854205	0	32	-1.0	-60.59	283.45	3.33	-57.26
CCC1(S(=O)(=O)[N-]C(=O)CC2CCCCO2)CC1	REAL250004854206	0	38	-1.0	-54.74	310.76	3.25	-51.49
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)CC1	REAL250004854207	0	35	-1.0	-54.28	292.13	1.64	-52.64
CCC1(S(=O)(=O)[N-]C(=O)C2(CC)COC2)CC1	REAL250004854208	0	35	-1.0	-52.14	291.39	1.32	-50.82
CCC1(S(=O)(=O)[N-]C(=O)CC(C)COC)CC1	REAL250004854209	0	37	-1.0	-51.36	308.59	1.92	-49.44
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C(C)C)CC1	REAL250004854210	0	37	-1.0	-52.61	313.71	3.61	-49.00
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)CC1	REAL250004854211	0	33	-1.0	-51.59	292.26	2.68	-48.91
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)CC2)CC1	REAL250004854212	0	43	-1.0	-52.44	333.57	4.90	-47.54
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854213	0	37	-1.0	-53.88	307.84	5.10	-48.78
CCC1(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)CC1	REAL250004854214	0	35	-1.0	-50.51	295.69	-0.05	-50.56
CCC1(S(=O)(=O)[N-]C(=O)CCC2=NC(C)=NO2)CC1	REAL250004854215	0	35	-1.0	-47.31	310.41	0.86	-46.45
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)CC1	REAL250004854216	0	33	-1.0	-51.74	285.13	2.61	-49.13
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854217	0	37	-1.0	-53.02	301.62	4.01	-49.01
CCC1(S(=O)(=O)[N-]C(=O)C2CC23CCC3)CC1	REAL250004854218	0	35	-1.0	-53.24	294.47	4.11	-49.13
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(C)C)=N2)CC1	REAL250004854219	0	39	-1.0	-59.21	330.23	3.73	-55.48
CCC(CC)CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854220	0	39	-1.0	-51.30	311.68	4.07	-47.23
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)CC1	REAL250004854221	0	30	-1.0	-48.03	275.67	2.07	-45.96
CCCC1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CCC1	REAL250004854222	0	40	-1.0	-54.14	322.63	4.83	-49.31
CCC(=CC(=O)[N-]S(=O)(=O)C1(CC)CC1)CC	REAL250004854223	0	37	-1.0	-51.87	305.16	4.25	-47.62
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C)=C2)CC1	REAL250004854224	0	33	-1.0	-52.97	290.70	2.65	-50.32
CCC1(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)CC1	REAL250004854225	0	40	-1.0	-51.35	321.17	4.70	-46.65
CCC1(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)CC1	REAL250004854226	0	38	-1.0	-54.11	312.98	4.62	-49.49
CCC1(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)CC1	REAL250004854227	0	37	-1.0	-52.77	302.08	4.54	-48.23
CCC1(S(=O)(=O)[N-]C(=O)C2CCSC2)CC1	REAL250004854228	0	32	-1.0	-46.91	281.43	2.98	-43.93
CCC1(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)CC1	REAL250004854229	0	33	-1.0	-54.09	292.83	2.67	-51.42
CCC1(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)CC1	REAL250004854229	1	33	-1.0	-56.42	293.44	2.28	-54.14
CCC1(S(=O)(=O)[N-]C(=O)CC2CCSCC2)CC1	REAL250004854230	0	38	-1.0	-49.03	317.13	4.39	-44.64
CCOC(CC(=O)[N-]S(=O)(=O)C1(CC)CC1)C(C)C	REAL250004854231	0	43	-1.0	-53.38	345.14	4.15	-49.23
CCC1(S(=O)(=O)[N-]C(=O)CN2C=C(C3CC3)N=N2)CC1	REAL250004854232	0	37	-1.0	-58.57	323.37	2.68	-55.89
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)O2)CC1	REAL250004854233	0	34	-1.0	-57.01	298.22	3.14	-53.87
CCC1(S(=O)(=O)[N-]C(=O)C(C)CC(=O)OC)CC1	REAL250004854234	0	36	-1.0	-48.24	309.21	2.78	-45.46
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854235	0	38	-1.0	-51.16	318.32	4.97	-46.19
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)S2)CC1	REAL250004854236	0	35	-1.0	-54.94	317.13	5.03	-49.91
CCC1CCC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)O1	REAL250004854237	0	38	-1.0	-56.58	314.87	3.44	-53.14
CCC1(S(=O)(=O)[N-]C(=O)C2(CC)CCCC2)CC1	REAL250004854238	0	40	-1.0	-53.30	309.72	4.94	-48.36
CCC1(S(=O)(=O)[N-]C(=O)C2(CC(C)C)CCC2)CC1	REAL250004854239	0	43	-1.0	-54.34	337.37	5.01	-49.33
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2F)CC1	REAL250004854240	0	34	-1.0	-61.17	299.13	4.48	-56.69
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854241	0	36	-1.0	-57.16	303.90	3.21	-53.95
CCC1(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)CC1	REAL250004854242	0	38	-1.0	-51.85	319.25	5.06	-46.79
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854243	0	38	-1.0	-51.63	330.83	3.50	-48.13
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)CC1	REAL250004854244	0	33	-1.0	-59.00	292.27	2.40	-56.60
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)O2)CC1	REAL250004854245	0	34	-1.0	-54.29	298.77	3.35	-50.94
CCCC(C(=O)[N-]S(=O)(=O)C1(CC)CC1)C(C)C	REAL250004854246	0	42	-1.0	-51.86	330.11	4.75	-47.11
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(F)C(C)=C2)CC1	REAL250004854247	0	37	-1.0	-51.14	321.25	5.13	-46.01
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN2C(C)C)CC1	REAL250004854248	0	38	-1.0	-58.14	316.96	5.17	-52.97
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854249	0	37	-1.0	-59.94	321.14	2.53	-57.41
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2OC)CC1	REAL250004854250	0	34	-1.0	-59.31	299.29	1.60	-57.71
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C=N1	REAL250004854251	0	37	-1.0	-49.55	323.23	1.46	-48.09
CCC1(S(=O)(=O)[N-]C(=O)CN(C)C(=O)C2CC2)CC1	REAL250004854252	0	38	-1.0	-59.84	325.31	3.08	-56.76
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854253	0	42	-1.0	-51.73	334.73	5.39	-46.34
CCC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCCC2)CC1	REAL250004854254	0	43	-1.0	-49.71	324.44	4.81	-44.90
CCC1(S(=O)(=O)[N-]C(=O)C2SCCS2)CC1	REAL250004854255	0	30	-1.0	-53.79	281.76	3.19	-50.60
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)COC)CC1	REAL250004854256	0	37	-1.0	-49.42	309.44	1.88	-47.54
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2CCOCC2)CC1	REAL250004854257	0	41	-1.0	-50.52	324.83	2.77	-47.75
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)CC1	REAL250004854258	0	31	-1.0	-52.85	276.85	2.53	-50.32
CCC1(S(=O)(=O)[N-]C(=O)C2CSCCS2)CC1	REAL250004854259	0	33	-1.0	-52.09	301.18	3.29	-48.80
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CC1	REAL250004854260	0	37	-1.0	-51.97	318.99	4.11	-47.86
CCC1(S(=O)(=O)[N-]C(=O)CC(C)SC)CC1	REAL250004854261	0	34	-1.0	-52.49	297.98	3.26	-49.23
CCC1(S(=O)(=O)[N-]C(=O)C2(CCOC)CC2)CC1	REAL250004854262	0	38	-1.0	-51.93	320.56	2.92	-49.01
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)N=N1	REAL250004854263	0	36	-1.0	-54.60	316.71	1.62	-52.98
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2C)CC1	REAL250004854264	0	34	-1.0	-48.74	295.78	4.49	-44.25
CCC(SC)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854265	0	34	-1.0	-49.14	297.91	3.29	-45.85
CCC1(S(=O)(=O)[N-]C(=O)COC2(C)CCC2)CC1	REAL250004854266	0	38	-1.0	-55.44	313.50	3.44	-52.00
CCC1(S(=O)(=O)[N-]C(=O)C2CCCCO2)CC1	REAL250004854267	0	35	-1.0	-55.24	290.89	2.66	-52.58
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)CC1	REAL250004854268	0	35	-1.0	-54.08	290.75	4.00	-50.08
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)O2)CC1	REAL250004854269	0	32	-1.0	-50.08	295.33	-1.44	-51.52
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)C)N=C2)CC1	REAL250004854270	0	39	-1.0	-52.15	329.36	3.86	-48.29
CCC(C)OCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854271	0	37	-1.0	-54.27	313.04	3.24	-51.03
CCC1(S(=O)(=O)[N-]C(=O)C2=C3CCCCN3N=C2)CC1	REAL250004854272	0	38	-1.0	-56.09	317.73	3.09	-53.00
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)SC(C)=N2)CC1	REAL250004854273	0	33	-1.0	-57.53	298.96	2.08	-55.45
CCC1=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)SC=N1	REAL250004854274	0	33	-1.0	-51.68	298.92	2.15	-49.53
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(C)=O)=C2)CC1	REAL250004854275	0	36	-1.0	-66.30	317.03	4.28	-62.02
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)=O)C=C2)CC1	REAL250004854276	0	36	-1.0	-54.05	316.26	4.30	-49.75
CCC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)CC1	REAL250004854277	0	38	-1.0	-54.55	305.25	4.21	-50.34
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC=C2C)CC1	REAL250004854278	0	37	-1.0	-53.89	320.10	3.73	-50.16
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C3CC3)=C2)CC1	REAL250004854279	0	37	-1.0	-52.54	319.21	4.05	-48.49
CCC1(S(=O)(=O)[N-]C(=O)[C@H](OC)C2=CC=CC=C2)CC1	REAL250004854280	0	38	-1.0	-56.10	328.80	4.43	-51.67
CCC1(S(=O)(=O)[N-]C(=O)C2CCCCS2)CC1	REAL250004854281	0	35	-1.0	-54.20	299.58	3.70	-50.50
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC2C)CC1	REAL250004854282	0	37	-1.0	-52.78	300.65	3.87	-48.91
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854283	0	45	-1.0	-50.46	359.21	5.75	-44.71
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)ON=C2C)CC1	REAL250004854284	0	37	-1.0	-51.44	327.09	4.13	-47.31
CCC1(S(=O)(=O)[N-]C(=O)COCCCOC)CC1	REAL250004854285	0	38	-1.0	-55.02	327.17	1.57	-53.45
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854286	0	45	-1.0	-51.01	356.22	6.20	-44.81
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=N2)CC1	REAL250004854287	0	30	-1.0	-55.06	286.99	2.33	-52.73
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)C(C)C2)CC1	REAL250004854288	0	39	-1.0	-50.86	317.24	3.51	-47.35
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C(F)F)C=C2)CC1	REAL250004854289	0	31	-1.0	-58.61	290.57	1.63	-56.98
CCC1(S(=O)(=O)[N-]C(=O)COC(C)(C)C)CC1	REAL250004854290	0	37	-1.0	-54.58	306.30	2.83	-51.75
CCC1(S(=O)(=O)[N-]C(=O)C(F)CC2=CC=CC=C2)CC1	REAL250004854291	0	37	-1.0	-50.94	325.31	5.28	-45.66
CCC1(S(=O)(=O)[N-]C(=O)C(C)CCCOC)CC1	REAL250004854292	0	40	-1.0	-50.33	331.24	2.59	-47.74
CCC1(S(=O)(=O)[N-]C(=O)CN(C)C2=CC=CC=C2)CC1	REAL250004854293	0	39	-1.0	-53.67	327.98	4.70	-48.97
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=C2OC)CC1	REAL250004854294	0	37	-1.0	-59.77	320.89	2.22	-57.55
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(=O)NC(C)=C2)CC1	REAL250004854295	0	34	-1.0	-59.62	300.71	1.27	-58.35
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC=CN=C2)CC1	REAL250004854296	0	39	-1.0	-54.45	323.97	3.53	-50.92
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854297	0	45	-1.0	-51.71	354.54	5.60	-46.11
CCC1(S(=O)(=O)[N-]C(=O)CCCC(F)(F)F)CC1	REAL250004854298	0	33	-1.0	-50.75	298.55	3.41	-47.34
CCCC(=CC(=O)[N-]S(=O)(=O)C1(CC)CC1)CCC	REAL250004854299	0	43	-1.0	-52.06	348.16	5.80	-46.26
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)CC2C)CC1	REAL250004854300	0	39	-1.0	-51.61	319.23	3.61	-48.00
CCC1(S(=O)(=O)[N-]C(=O)C=C2CCSCC2)CC1	REAL250004854301	0	36	-1.0	-49.69	307.49	4.06	-45.63
CCC1(S(=O)(=O)[N-]C(=O)CCC(C)SC)CC1	REAL250004854302	0	37	-1.0	-52.08	319.90	4.01	-48.07
C#CCCCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854303	0	35	-1.0	-50.32	307.70	4.32	-46.00
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C)NC2=O)CC1	REAL250004854304	0	37	-1.0	-68.68	314.87	2.28	-66.40
CCC1(S(=O)(=O)[N-]C(=O)C2(COC)CC2)CC1	REAL250004854305	0	35	-1.0	-54.83	297.23	2.19	-52.64
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)N=C2C)CC1	REAL250004854306	0	35	-1.0	-47.42	302.45	2.35	-45.07
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)CC1	REAL250004854307	0	30	-1.0	-51.94	269.38	-1.02	-52.96
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C)O2)CC1	REAL250004854308	0	33	-1.0	-52.95	291.36	-0.29	-53.24
CCC1(S(=O)(=O)[N-]C(=O)CN2N=CN(C)C2=O)CC1	REAL250004854309	0	34	-1.0	-65.13	304.70	2.86	-62.27
CCC1(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CC=C2C)CC1	REAL250004854310	0	40	-1.0	-52.81	331.53	5.49	-47.32
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854311	0	37	-1.0	-55.69	318.30	2.79	-52.90
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C(C)C)N=C2)CC1	REAL250004854312	0	40	-1.0	-54.59	336.62	3.50	-51.09
CCC1(S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl)CC1	REAL250004854313	0	27	-1.0	-44.04	269.24	2.64	-41.40
CCC1(S(=O)(=O)[N-]C(=O)CN(C)C(=O)COC)CC1	REAL250004854314	0	38	-1.0	-62.55	328.04	1.72	-60.83
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CN=C2)CC1	REAL250004854315	0	36	-1.0	-50.70	313.67	3.48	-47.22
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854316	0	39	-1.0	-58.13	331.35	4.38	-53.75
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)(C)C2)CC1	REAL250004854317	0	43	-1.0	-53.54	333.50	4.67	-48.87
CCC1(S(=O)(=O)[N-]C(=O)C2=CC3=CN=CN3C=C2)CC1	REAL250004854318	0	34	-1.0	-55.39	301.55	5.20	-50.19
CCC1(S(=O)(=O)[N-]C(=O)C2=CC3=C[NH+]=CN3C=C2)CC1	REAL250004854318	1	35	0.0	-67.31	304.97	5.70	-61.61
CCC1(S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC)CC1	REAL250004854319	0	35	-1.0	-47.20	306.71	-0.60	-47.80
CCC1(S(=O)(=O)[N-]C(=O)C(C)=C2CCCC2)CC1	REAL250004854320	0	38	-1.0	-56.02	310.68	4.59	-51.43
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=C2)CC1	REAL250004854321	0	36	-1.0	-49.68	313.71	3.50	-46.18
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)CC1	REAL250004854322	0	36	-1.0	-53.93	313.01	3.49	-50.44
C#CCOCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854323	0	33	-1.0	-49.23	298.74	2.06	-47.17
C=C(C)C(CC(=O)[N-]S(=O)(=O)C1(CC)CC1)OCC	REAL250004854324	0	41	-1.0	-53.17	345.68	4.23	-48.94
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854325	0	42	-1.0	-49.46	321.77	4.56	-44.90
CCC1(S(=O)(=O)[N-]C(=O)CCC2=C(C)N(C)N=C2)CC1	REAL250004854326	0	40	-1.0	-52.98	339.39	3.47	-49.51
CCC1(S(=O)(=O)[N-]C(=O)C2CCOC(C)C2)CC1	REAL250004854327	0	38	-1.0	-52.16	311.84	2.37	-49.79
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)CC1	REAL250004854328	0	37	-1.0	-52.51	300.67	3.91	-48.60
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=C(C)N(C)N=C2)CC1	REAL250004854329	0	38	-1.0	-57.36	329.18	3.25	-54.11
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2(CC)CC2)O1	REAL250004854330	0	38	-1.0	-54.92	333.40	4.76	-50.16
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)CC1	REAL250004854331	0	31	-1.0	-50.58	282.46	2.48	-48.10
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(N(C)C)=C2)CC1	REAL250004854332	0	38	-1.0	-53.96	322.85	3.67	-50.29
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3N=CNC3=N2)CC1	REAL250004854333	0	33	-1.0	-59.06	295.69	2.57	-56.49
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3N=CN=C3N2)CC1	REAL250004854333	1	33	-1.0	-45.88	294.69	2.78	-43.10
CCC1(S(=O)(=O)[N-]C(=O)C2=CC3=NNN=C3N=C2)CC1	REAL250004854334	0	32	-1.0	-48.18	289.17	0.35	-47.83
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)CC1	REAL250004854335	0	29	-1.0	-47.59	264.95	1.89	-45.70
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854336	0	39	-1.0	-53.08	307.98	3.65	-49.43
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N(C)C)C=N2)CC1	REAL250004854337	0	38	-1.0	-60.12	322.66	2.30	-57.82
CCC1(S(=O)(=O)[N-]C(=O)C2=NC(C)=C(C)N=C2C)CC1	REAL250004854338	0	38	-1.0	-55.87	320.22	1.74	-54.13
CCC1(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)CC1	REAL250004854339	0	36	-1.0	-51.92	300.53	2.11	-49.81
CCC1(S(=O)(=O)[N-]C(=O)C2=CCOCC2)CC1	REAL250004854340	0	33	-1.0	-53.77	282.12	1.66	-52.11
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(CC)CC2)C=C1	REAL250004854341	0	40	-1.0	-51.58	340.32	5.90	-45.68
CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)OC)CC2)CC1	REAL250004854342	0	34	-1.0	-52.35	299.21	2.98	-49.37
CC#CCCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854343	0	35	-1.0	-52.95	308.03	4.50	-48.45
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C3CC3)O2)CC1	REAL250004854344	0	37	-1.0	-53.34	322.84	1.30	-52.04
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)CC1	REAL250004854345	0	35	-1.0	-53.92	290.38	1.32	-52.60
CCC1(S(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C)CC1	REAL250004854346	0	45	-1.0	-51.79	352.80	5.22	-46.57
CCC1(S(=O)(=O)[N-]C(=O)C2C=CCCC2)CC1	REAL250004854347	0	35	-1.0	-51.95	290.29	3.84	-48.11
CCC1(S(=O)(=O)[N-]C(=O)CN2CCOCC2)CC1	REAL250004854348	0	37	-1.0	-50.26	303.14	-0.65	-50.91
CCC(C(=O)[N-]S(=O)(=O)C1(CC)CC1)[NH+](CC)CC	REAL250004854349	0	45	0.0	-37.27	338.77	4.42	-32.85
CCC1(S(=O)(=O)[N-]C(=O)C2(OC)CCC2)CC1	REAL250004854350	0	35	-1.0	-50.33	290.90	1.77	-48.56
CCC1(S(=O)(=O)[N-]C(=O)C2=COC(C(N)=O)=C2)CC1	REAL250004854351	0	32	-1.0	-57.55	295.17	-1.45	-59.00
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(C#N)C3)C2)CC1	REAL250004854352	0	39	-1.0	-58.53	332.51	4.90	-53.63
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C=CNC3=N2)CC1	REAL250004854353	0	34	-1.0	-61.37	301.34	2.96	-58.41
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCCC2)CC1	REAL250004854354	0	43	-1.0	-49.08	314.96	5.07	-44.01
CCC1(S(=O)(=O)[N-]C(=O)C2=CSN=C2C)CC1	REAL250004854355	0	30	-1.0	-47.30	276.37	1.93	-45.37
CCC1=CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=NN1C	REAL250004854356	0	37	-1.0	-62.46	319.50	2.69	-59.77
CCC1(S(=O)(=O)[N-]C(=O)C2COCCN2C)CC1	REAL250004854357	0	37	-1.0	-51.27	303.79	-1.03	-52.30
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)CC1	REAL250004854358	0	38	-1.0	-54.46	304.89	2.05	-52.41
C#CCCCCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854359	0	38	-1.0	-52.19	329.20	5.11	-47.08
CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)CC(C)C2)CC1	REAL250004854360	0	43	-1.0	-52.60	333.45	4.90	-47.70
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)CC1	REAL250004854361	0	40	-1.0	-52.37	320.89	4.41	-47.96
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C=N1	REAL250004854362	0	37	-1.0	-53.32	321.70	3.13	-50.19
CCC1(S(=O)(=O)[N-]C(=O)CCC(C)OC)CC1	REAL250004854363	0	37	-1.0	-52.04	312.14	2.09	-49.95
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C2CC2)CC1	REAL250004854364	0	37	-1.0	-53.34	315.53	4.29	-49.05
CCC1(S(=O)(=O)[N-]C(=O)[C@@H](C)C2=CC=CC=C2)CC1	REAL250004854365	0	37	-1.0	-52.36	313.58	4.91	-47.45
CCC1(S(=O)(=O)[N-]C(=O)[C@H](C)C2=CC=CC=C2)CC1	REAL250004854366	0	37	-1.0	-52.35	313.57	4.90	-47.45
CCC1CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CCO1	REAL250004854367	0	41	-1.0	-51.05	326.47	3.06	-47.99
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(CC(C)C)N=C2)CC1	REAL250004854368	0	40	-1.0	-53.77	341.51	3.89	-49.88
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854369	0	39	-1.0	-50.69	309.99	3.92	-46.77
CCC1(S(=O)(=O)[N-]C(=O)CCCOC(C)C)CC1	REAL250004854370	0	40	-1.0	-52.23	334.72	3.02	-49.21
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)N2C)CC1	REAL250004854371	0	35	-1.0	-51.50	298.62	1.45	-50.05
C=CCC1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CCC1	REAL250004854372	0	38	-1.0	-52.18	311.70	4.66	-47.52
CCC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCOC3=C2)CC1	REAL250004854373	0	36	-1.0	-60.36	311.30	0.52	-59.84
CCC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C3C2)CC1	REAL250004854374	0	38	-1.0	-52.09	318.99	5.44	-46.65
CCC1(S(=O)(=O)[N-]C(=O)CC2(OC)CCC2)CC1	REAL250004854375	0	38	-1.0	-53.90	309.13	2.29	-51.61
CCC1(S(=O)(=O)[N-]C(=O)C2CCCOC2C)CC1	REAL250004854376	0	38	-1.0	-53.82	303.78	3.01	-50.81
CCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O)CC1	REAL250004854377	0	41	-1.0	-60.99	333.57	3.68	-57.31
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)CC1	REAL250004854378	0	36	-1.0	-53.93	313.01	3.49	-50.44
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(Cl)=CS2)CC1	REAL250004854379	0	28	-1.0	-50.50	282.34	3.23	-47.27
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=N2)CC1	REAL250004854380	0	35	-1.0	-51.35	308.00	3.29	-48.06
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)CC1	REAL250004854381	0	40	-1.0	-53.06	312.88	4.09	-48.97
CCC1(S(=O)(=O)[N-]C(=O)C2=CSC(Cl)=C2)CC1	REAL250004854382	0	28	-1.0	-51.20	282.47	3.29	-47.91
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(OC)CC2)CC1	REAL250004854383	0	41	-1.0	-50.39	330.94	2.95	-47.44
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2(CC)CC2)C=N1	REAL250004854384	0	37	-1.0	-53.63	321.78	3.12	-50.51
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C(C)C)N=C2)CC1	REAL250004854385	0	37	-1.0	-54.12	318.84	2.87	-51.25
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854386	0	40	-1.0	-52.65	333.17	5.61	-47.04
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2OC)CC1	REAL250004854387	0	38	-1.0	-61.73	323.00	4.86	-56.87
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)CC1	REAL250004854388	0	33	-1.0	-55.73	292.48	2.86	-52.87
CCC1(S(=O)(=O)[N-]C(=O)C2CN(C(C)=O)C2)CC1	REAL250004854389	0	35	-1.0	-51.61	305.42	1.26	-50.35
CCC1(S(=O)(=O)[N-]C(=O)C2=COC(C)=C2)CC1	REAL250004854390	0	31	-1.0	-56.04	278.92	2.52	-53.52
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854391	0	41	-1.0	-54.86	334.98	2.82	-52.04
CCC1(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)CC1	REAL250004854392	0	31	-1.0	-58.42	276.52	0.91	-57.51
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(CC)CC2)CC1	REAL250004854393	0	43	-1.0	-51.82	337.89	5.21	-46.61
CCC1(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)CC1	REAL250004854394	0	40	-1.0	-52.70	314.97	4.42	-48.28
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(OC)=C2)CC1	REAL250004854395	0	35	-1.0	-59.20	300.21	-0.22	-59.42
CCC1(S(=O)(=O)[N-]C(=O)C2COC(C)C2)CC1	REAL250004854396	0	35	-1.0	-49.12	291.22	1.49	-47.63
CCC1(S(=O)(=O)[N-]C(=O)C(F)C(C)C)CC1	REAL250004854397	0	33	-1.0	-48.82	279.90	2.84	-45.98
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854398	0	34	-1.0	-51.75	292.56	2.83	-48.92
CCC1(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)CC1	REAL250004854399	0	38	-1.0	-55.46	306.02	4.67	-50.79
CCC1(S(=O)(=O)[N-]C(=O)CC2=COC=C2)CC1	REAL250004854400	0	31	-1.0	-51.99	278.17	2.42	-49.57
CCC1(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)CC1	REAL250004854401	0	33	-1.0	-49.42	293.64	1.21	-48.21
CCC1(S(=O)(=O)[N-]C(=O)C(OC)C(C)C)CC1	REAL250004854402	0	37	-1.0	-52.27	305.76	3.44	-48.83
CCC1(S(=O)(=O)[N-]C(=O)C2CCN(C)C2=O)CC1	REAL250004854403	0	35	-1.0	-57.87	298.06	1.36	-56.51
CCC1(S(=O)(=O)[N-]C(=O)C2(OC)CCCCC2)CC1	REAL250004854404	0	41	-1.0	-50.47	304.28	4.82	-45.65
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)CC1	REAL250004854405	0	40	-1.0	-52.68	314.79	4.35	-48.33
CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O)CC1	REAL250004854406	0	41	-1.0	-55.95	325.92	3.87	-52.08
CCC1(S(=O)(=O)[N-]C(=O)C2=C3C=NC=CN3N=C2)CC1	REAL250004854407	0	33	-1.0	-55.40	296.14	1.64	-53.76
CCOC1CC(CC(=O)[N-]S(=O)(=O)C2(CC)CC2)C1	REAL250004854408	0	41	-1.0	-55.12	340.56	3.49	-51.63
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)CC1	REAL250004854409	0	35	-1.0	-55.03	297.29	-0.41	-55.44
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NN2C)CC1	REAL250004854410	0	37	-1.0	-49.26	319.09	2.81	-46.45
CCC1(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)CC1	REAL250004854411	0	34	-1.0	-51.67	286.55	3.13	-48.54
CCC1=NC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=CO1	REAL250004854412	0	33	-1.0	-55.66	295.00	-0.28	-55.94
CCOC1=NC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=CO1	REAL250004854413	0	34	-1.0	-53.72	306.31	-1.87	-55.59
CCC1(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)CC1	REAL250004854414	0	38	-1.0	-52.92	308.79	4.53	-48.39
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2C#N)CC1	REAL250004854415	0	32	-1.0	-60.74	297.52	4.05	-56.69
CCC1(S(=O)(=O)[N-]C(=O)CCCC(C)=O)CC1	REAL250004854416	0	35	-1.0	-59.96	303.62	2.94	-57.02
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O)CC1	REAL250004854417	0	41	-1.0	-62.89	336.65	3.84	-59.05
CCC1(S(=O)(=O)[N-]C(=O)CC2CCCC2C)CC1	REAL250004854418	0	40	-1.0	-51.74	320.73	4.59	-47.15
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC=C2)CC1	REAL250004854419	0	37	-1.0	-52.60	314.36	4.97	-47.63
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)CC1	REAL250004854420	0	29	-1.0	-52.03	265.12	1.70	-50.33
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C=N1	REAL250004854421	0	36	-1.0	-50.73	318.95	-0.55	-51.28
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C)=N2)CC1	REAL250004854422	0	36	-1.0	-59.81	313.22	3.18	-56.63
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)CC1	REAL250004854423	0	34	-1.0	-49.61	287.46	3.46	-46.15
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=C2C)CC1	REAL250004854424	0	35	-1.0	-51.17	308.29	4.64	-46.53
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC(F)(F)C2)CC1	REAL250004854425	0	37	-1.0	-50.60	310.65	3.91	-46.69
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(C#N)=C2)CC1	REAL250004854426	0	35	-1.0	-53.48	314.24	4.69	-48.79
CCOCC1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CC1	REAL250004854427	0	38	-1.0	-55.22	318.55	3.34	-51.88
CCC1(S(=O)(=O)[N-]C(=O)C2OC(C)CC2C)CC1	REAL250004854428	0	38	-1.0	-56.85	313.20	3.57	-53.28
CCC1(S(=O)(=O)[N-]C(=O)COC2=CSC=C2)CC1	REAL250004854429	0	32	-1.0	-53.50	297.17	3.23	-50.27
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854430	0	43	-1.0	-52.42	333.85	4.95	-47.47
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854431	0	42	-1.0	-53.38	329.49	4.40	-48.98
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)CC1	REAL250004854432	0	31	-1.0	-54.30	282.43	3.21	-51.09
CCCCC(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854433	0	39	-1.0	-51.43	319.07	4.31	-47.12
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)CC1	REAL250004854434	0	30	-1.0	-47.28	267.14	0.62	-46.66
CCC1(S(=O)(=O)[N-]C(=O)C2CCCOCC2)CC1	REAL250004854435	0	38	-1.0	-50.52	301.40	2.08	-48.44
CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)OC)CC1	REAL250004854436	0	37	-1.0	-53.33	298.27	2.53	-50.80
CCC1(S(=O)(=O)[N-]C(=O)C2=NC=CS2)CC1	REAL250004854437	0	27	-1.0	-53.39	260.72	0.76	-52.63
CCC1(S(=O)(=O)[N-]C(=O)C2=NC(C)=C(C)S2)CC1	REAL250004854438	0	33	-1.0	-58.50	301.08	2.08	-56.42
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C#N)=C2)CC1	REAL250004854439	0	32	-1.0	-45.34	295.72	3.00	-42.34
CCC1(S(=O)(=O)[N-]C(=O)CC2CCC(F)(F)C2)CC1	REAL250004854440	0	37	-1.0	-52.45	313.72	4.26	-48.19
CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)CC1	REAL250004854441	0	34	-1.0	-41.87	289.90	2.89	-38.98
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854442	0	37	-1.0	-55.65	302.39	2.54	-53.11
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)C2)CC1	REAL250004854443	0	34	-1.0	-49.57	292.94	3.46	-46.11
CCC1(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)CC1	REAL250004854444	0	42	0.0	-42.24	322.48	4.14	-38.10
CCC1(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C)CC1	REAL250004854444	1	41	-1.0	-49.77	316.70	1.76	-48.01
CCC1=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C=CO1	REAL250004854445	0	34	-1.0	-54.66	296.50	3.24	-51.42
CCC1(S(=O)(=O)[N-]C(=O)C2=COC(C3CCC3)=N2)CC1	REAL250004854446	0	37	-1.0	-55.85	319.73	1.02	-54.83
CCC1(S(=O)(=O)[N-]C(=O)CC2CCCOC2)CC1	REAL250004854447	0	38	-1.0	-52.56	308.26	2.34	-50.22
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CC=N2)CC1	REAL250004854448	0	35	-1.0	-52.30	307.80	1.63	-50.67
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)CC1	REAL250004854449	0	35	-1.0	-60.67	298.64	3.75	-56.92
CCC1(S(=O)(=O)[N-]C(=O)C2CCOCC2C)CC1	REAL250004854450	0	38	-1.0	-49.36	299.77	2.21	-47.15
CCC1(S(=O)(=O)[N-]C(=O)C2CC3CCCC(C3)C2)CC1	REAL250004854451	0	44	-1.0	-53.47	333.29	5.32	-48.15
CCC1(S(=O)(=O)[N-]C(=O)C2=NSC(C)=C2)CC1	REAL250004854452	0	30	-1.0	-56.34	281.21	1.95	-54.39
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)OC=C2)CC1	REAL250004854453	0	37	-1.0	-55.40	316.50	3.87	-51.53
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=C1	REAL250004854454	0	36	-1.0	-52.85	312.19	3.42	-49.43
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)N=C2)CC1	REAL250004854455	0	30	-1.0	-47.10	286.11	2.44	-44.66
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N(C)C)=C2)CC1	REAL250004854456	0	39	-1.0	-58.13	324.23	4.19	-53.94
CCC1(S(=O)(=O)[N-]C(=O)C2=COC(C3CC3)=N2)CC1	REAL250004854457	0	34	-1.0	-56.06	304.98	0.53	-55.53
CCC1(S(=O)(=O)[N-]C(=O)C2(SC)CCC2)CC1	REAL250004854458	0	35	-1.0	-49.79	303.78	3.86	-45.93
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)=O)O2)CC1	REAL250004854459	0	33	-1.0	-49.63	302.42	2.37	-47.26
CCC1(S(=O)(=O)[N-]C(=O)CN2C=CC(C)=CC2=O)CC1	REAL250004854460	0	37	-1.0	-61.86	323.06	3.75	-58.11
CCC1(S(=O)(=O)[N-]C(=O)CCOCC(F)F)CC1	REAL250004854461	0	34	-1.0	-51.00	305.96	1.83	-49.17
CCC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2C)CC1	REAL250004854462	0	39	-1.0	-47.72	323.48	3.69	-44.03
CCC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=C(F)C=C32)CC1	REAL250004854463	0	35	-1.0	-51.09	308.14	5.01	-46.08
CCC1(S(=O)(=O)[N-]C(=O)CCC(F)F)CC1	REAL250004854464	0	30	-1.0	-49.49	271.58	2.51	-46.98
CCC1(S(=O)(=O)[N-]C(=O)CC2OCCCO2)CC1	REAL250004854465	0	36	-1.0	-52.73	301.99	1.73	-51.00
CCC1(S(=O)(=O)[N-]C(=O)CC2OCCO2)CC1	REAL250004854466	0	33	-1.0	-53.36	283.78	0.84	-52.52
CCC1(S(=O)(=O)[N-]C(=O)C(OC)C2CC2)CC1	REAL250004854467	0	35	-1.0	-53.73	301.57	2.92	-50.81
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)CC1	REAL250004854468	0	33	-1.0	-51.91	291.05	2.64	-49.27
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)CC1	REAL250004854469	0	33	-1.0	-47.62	287.46	2.87	-44.75
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C#N)N(C)N=C2)CC1	REAL250004854470	0	32	-1.0	-52.88	297.04	1.59	-51.29
CCC1(S(=O)(=O)[N-]C(=O)C2(OC)CCCC2)CC1	REAL250004854471	0	38	-1.0	-51.23	301.60	2.32	-48.91
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)C=C2)CC1	REAL250004854472	0	36	-1.0	-59.74	316.12	4.69	-55.05
CCC1(S(=O)(=O)[N-]C(=O)C2=NC=C(C)C=C2OC)CC1	REAL250004854473	0	37	-1.0	-64.64	319.07	2.94	-61.70
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854474	0	40	-1.0	-54.59	322.51	3.38	-51.21
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(OC)=N2)CC1	REAL250004854475	0	33	-1.0	-51.33	297.85	-1.62	-52.95
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)CC1	REAL250004854476	0	35	-1.0	-50.44	291.09	1.42	-49.02
CCC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)OC=C2)CC1	REAL250004854477	0	28	-1.0	-53.17	271.69	2.25	-50.92
CCC1(S(=O)(=O)[N-]C(=O)C2(SC)CC2)CC1	REAL250004854478	0	32	-1.0	-50.11	287.18	3.54	-46.57
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(OC)C=N2)CC1	REAL250004854479	0	37	-1.0	-57.28	319.13	2.04	-55.24
CCC(C)CCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854480	0	39	-1.0	-50.81	316.22	4.19	-46.62
CCOC1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CCCC1	REAL250004854481	0	41	-1.0	-53.64	325.68	3.30	-50.34
CCC1(S(=O)(=O)[N-]C(=O)C2=C3CCCC3=CO2)CC1	REAL250004854482	0	35	-1.0	-58.50	302.10	3.62	-54.88
CCC1(S(=O)(=O)[N-]C(=O)C2=C3CCOCC3=CO2)CC1	REAL250004854483	0	36	-1.0	-57.16	308.67	1.70	-55.46
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854484	0	38	-1.0	-49.21	314.40	2.39	-46.82
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2C)CC1	REAL250004854485	0	35	-1.0	-52.59	301.00	1.77	-50.82
CCC1(S(=O)(=O)[N-]C(=O)CCCCC(C)(C)C)CC1	REAL250004854486	0	45	-1.0	-50.32	357.15	5.49	-44.83
CCC1(S(=O)(=O)[N-]C(=O)CCCOC(C)(C)C)CC1	REAL250004854487	0	43	-1.0	-52.39	348.75	3.42	-48.97
CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)CC1	REAL250004854488	0	37	-1.0	-51.77	298.89	3.65	-48.12
CCC1(S(=O)(=O)[N-]C(=O)C2=CSC(C)=C2)CC1	REAL250004854489	0	31	-1.0	-55.68	287.30	3.48	-52.20
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C(C)=CO2)CC1	REAL250004854490	0	34	-1.0	-55.71	294.79	2.99	-52.72
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)CC1	REAL250004854491	0	38	-1.0	-53.92	324.56	5.74	-48.18
CCC1(S(=O)(=O)[N-]C(=O)C(C2CCC2)C2CCC2)CC1	REAL250004854492	0	44	-1.0	-53.17	346.50	6.08	-47.09
CCC1(S(=O)(=O)[N-]C(=O)COC(F)F)CC1	REAL250004854493	0	28	-1.0	-51.29	261.74	1.09	-50.20
CCC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)C=CS2)CC1	REAL250004854494	0	28	-1.0	-53.38	279.17	3.21	-50.17
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C(C)C)=C2)CC1	REAL250004854495	0	40	-1.0	-54.32	339.19	4.71	-49.61
CCC1(S(=O)(=O)[N-]C(=O)C2(COC)CCC2)CC1	REAL250004854496	0	38	-1.0	-55.08	313.18	2.95	-52.13
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=CO1	REAL250004854497	0	36	-1.0	-55.12	316.50	0.49	-54.63
CCC1(S(=O)(=O)[N-]C(=O)C2=COC(CC3CC3)=N2)CC1	REAL250004854498	0	37	-1.0	-55.23	326.61	1.26	-53.97
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)CC1	REAL250004854499	0	30	-1.0	-53.48	273.03	-0.17	-53.65
CCC1(S(=O)(=O)[N-]C(=O)C2=CN3C=[NH+]C=C3C=C2)CC1	REAL250004854500	0	35	0.0	-59.31	304.71	5.68	-53.63
CCC1(S(=O)(=O)[N-]C(=O)C2=CN3C=NC=C3C=C2)CC1	REAL250004854500	1	34	-1.0	-50.28	301.29	5.18	-45.10
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2C)CC1	REAL250004854501	0	34	-1.0	-57.42	300.84	3.13	-54.29
CCC1(S(=O)(=O)[N-]C(=O)C2(OC)CCOCC2)CC1	REAL250004854502	0	39	-1.0	-47.66	304.60	0.61	-47.05
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)C=CO2)CC1	REAL250004854503	0	37	-1.0	-56.83	315.50	3.67	-53.16
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CSC)CC1	REAL250004854504	0	37	-1.0	-49.41	317.61	3.73	-45.68
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(Cl)=C2)CC1	REAL250004854505	0	31	-1.0	-55.97	294.84	1.67	-54.30
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCCN23)CC1	REAL250004854506	0	38	-1.0	-57.94	314.78	4.17	-53.77
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)CC1	REAL250004854507	0	38	-1.0	-51.77	307.73	4.04	-47.73
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(CC3CC3)N=N2)CC1	REAL250004854508	0	37	-1.0	-54.96	326.56	2.42	-52.54
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)SC=C2)CC1	REAL250004854509	0	31	-1.0	-53.44	282.39	3.38	-50.06
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C(C)C)C(C)=C2)CC1	REAL250004854510	0	40	-1.0	-63.39	339.66	3.49	-59.90
CCC1(S(=O)(=O)[N-]C(=O)CCC2=NN(C)N=C2)CC1	REAL250004854511	0	36	-1.0	-52.15	315.69	1.43	-50.72
CCC1(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)CC1	REAL250004854512	0	38	-1.0	-50.95	308.08	4.68	-46.27
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=CC=C2F)CC1	REAL250004854513	0	37	-1.0	-55.30	324.27	5.16	-50.14
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CC(C)=C2)CC1	REAL250004854514	0	39	-1.0	-50.62	335.13	4.13	-46.49
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CN=C2)CC1	REAL250004854515	0	35	-1.0	-48.43	308.47	3.28	-45.15
CCC1(S(=O)(=O)[N-]C(=O)C2CC2(F)F)CC1	REAL250004854516	0	28	-1.0	-50.94	258.10	2.38	-48.56
CCC1(S(=O)(=O)[N-]C(=O)CCCC(=O)C2CC2)CC1	REAL250004854517	0	39	-1.0	-59.36	334.73	4.54	-54.82
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)CC1	REAL250004854518	0	40	-1.0	-53.31	316.37	4.37	-48.94
CCC1(S(=O)(=O)[N-]C(=O)CSC(F)F)CC1	REAL250004854519	0	28	-1.0	-49.56	273.63	2.31	-47.25
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)CC1	REAL250004854520	0	40	-1.0	-52.88	330.70	4.95	-47.93
CCC1(S(=O)(=O)[N-]C(=O)CCC2CCC(=O)N2)CC1	REAL250004854521	0	38	-1.0	-54.72	321.39	0.91	-53.81
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C(C)C2)CC1	REAL250004854522	0	43	-1.0	-52.90	330.60	4.88	-48.02
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854523	0	36	-1.0	-48.92	305.64	2.05	-46.87
CCC1(S(=O)(=O)[N-]C(=O)CCCC(C)C)CC1	REAL250004854524	0	39	-1.0	-50.80	319.49	4.31	-46.49
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854525	0	43	-1.0	-54.31	344.00	5.19	-49.12
CCC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)N(C)N=C2)CC1	REAL250004854526	0	31	-1.0	-51.50	292.43	1.82	-49.68
CCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-])CC1	REAL250004854527	0	38	-1.0	-53.10	320.46	3.49	-49.61
CCC1(S(=O)(=O)[N-]C(=O)C2=CSC(C#N)=C2)CC1	REAL250004854528	0	29	-1.0	-50.44	286.08	3.20	-47.24
CCC1(S(=O)(=O)[N-]C(=O)C2=NSC=C2)CC1	REAL250004854529	0	27	-1.0	-55.60	259.26	1.15	-54.45
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854530	0	40	-1.0	-53.93	321.25	4.44	-49.49
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854531	0	33	-1.0	-56.21	298.01	2.94	-53.27
CCC1(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)CC1	REAL250004854532	0	36	-1.0	-55.47	307.15	2.16	-53.31
CCC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCC3=C2)CC1	REAL250004854533	0	35	-1.0	-64.70	301.99	2.31	-62.39
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)CC1	REAL250004854534	0	40	-1.0	-54.08	314.89	4.24	-49.84
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)NC(C#N)=C2)CC1	REAL250004854535	0	33	-1.0	-50.33	299.76	2.40	-47.93
CCC1(S(=O)(=O)[N-]C(=O)C2=C3CCCN3N=C2)CC1	REAL250004854536	0	35	-1.0	-57.76	302.41	2.29	-55.47
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F)CC1	REAL250004854537	0	36	-1.0	-58.23	300.87	3.26	-54.97
CCC1(S(=O)(=O)[N-]C(=O)CSC2CC2)CC1	REAL250004854538	0	32	-1.0	-52.09	292.54	3.63	-48.46
CCC1(S(=O)(=O)[N-]C(=O)C2(C(F)(F)F)CCC2)CC1	REAL250004854539	0	34	-1.0	-49.71	299.77	3.65	-46.06
CCC1(S(=O)(=O)[N-]C(=O)CCC2=NN(C)C=C2)CC1	REAL250004854540	0	37	-1.0	-56.01	321.65	2.96	-53.05
CCC1(S(=O)(=O)[N-]C(=O)CC2=C(C)N(C)N=C2)CC1	REAL250004854541	0	37	-1.0	-54.53	318.76	2.70	-51.83
CCC1(S(=O)(=O)[N-]C(=O)C2=NC=C(C#N)C=C2C)CC1	REAL250004854542	0	34	-1.0	-49.72	307.22	2.92	-46.80
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)CC1	REAL250004854543	0	35	-1.0	-53.45	301.62	4.51	-48.94
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC(OC)C2)CC1	REAL250004854544	0	41	-1.0	-54.29	330.94	2.95	-51.34
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=N1	REAL250004854545	0	33	-1.0	-53.67	294.83	0.68	-52.99
CCC1(S(=O)(=O)[N-]C(=O)CCNC(=O)NC)CC1	REAL250004854546	0	36	-1.0	-58.15	313.08	-1.55	-59.70
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)ON=C2C2CC2)CC1	REAL250004854547	0	37	-1.0	-51.46	326.97	4.15	-47.31
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854548	0	37	-1.0	-52.08	306.99	3.78	-48.30
CCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)CC1	REAL250004854549	0	33	-1.0	-56.56	285.52	2.89	-53.67
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854550	0	33	-1.0	-48.02	286.93	1.36	-46.66
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=N1	REAL250004854551	0	36	-1.0	-54.02	313.41	1.22	-52.80
CCC1(S(=O)(=O)[N-]C(=O)CCN2C=NC=CC2=O)CC1	REAL250004854552	0	36	-1.0	-55.40	317.62	3.25	-52.15
CCC1(S(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)CC1	REAL250004854553	0	35	-1.0	-51.52	297.39	4.05	-47.47
CCC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2CC3)CC1	REAL250004854554	0	41	-1.0	-53.41	315.68	4.60	-48.81
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C(C)C)C=C2)CC1	REAL250004854555	0	41	-1.0	-60.07	339.54	5.18	-54.89
CCC1(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)CC1	REAL250004854556	0	32	-1.0	-58.32	284.63	2.98	-55.34
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CS2)CC1	REAL250004854557	0	31	-1.0	-54.39	287.09	3.39	-51.00
CCCC(OC)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854558	0	37	-1.0	-54.16	308.22	2.91	-51.25
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)CC1	REAL250004854559	0	31	-1.0	-62.09	278.13	1.48	-60.61
CCC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2Cl)CC1	REAL250004854560	0	30	-1.0	-57.53	282.66	2.37	-55.16
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)OC=N2)CC1	REAL250004854561	0	34	-1.0	-57.98	301.30	0.56	-57.42
CCC1(S(=O)(=O)[N-]C(=O)C2=C(F)C=CS2)CC1	REAL250004854562	0	28	-1.0	-58.38	270.56	2.78	-55.60
CCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)COC)CC1	REAL250004854563	0	40	-1.0	-51.30	324.87	2.38	-48.92
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854564	0	37	-1.0	-52.65	311.44	4.40	-48.25
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CS2)CC1	REAL250004854565	0	27	-1.0	-52.77	261.13	0.72	-52.05
CCC1(S(=O)(=O)[N-]C(=O)C2=C3OCCCN3N=C2)CC1	REAL250004854566	0	36	-1.0	-62.14	310.30	1.02	-61.12
CCC1(S(=O)(=O)[N-]C(=O)C(C)(OC)C2CC2)CC1	REAL250004854567	0	38	-1.0	-50.20	305.36	2.26	-47.94
CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC2OC)CC1	REAL250004854568	0	41	-1.0	-54.75	330.57	3.72	-51.03
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=N2)CC1	REAL250004854569	0	33	-1.0	-56.30	291.51	-0.27	-56.57
CCC1(S(=O)(=O)[N-]C(=O)CCCC2CC2)CC1	REAL250004854570	0	37	-1.0	-50.81	312.04	4.59	-46.22
CCC1(S(=O)(=O)[N-]C(=O)CCC2=NC=CC=N2)CC1	REAL250004854571	0	35	-1.0	-55.87	308.80	2.46	-53.41
CCC1(S(=O)(=O)[N-]C(=O)C2=CC3=CN=CC=C3O2)CC1	REAL250004854572	0	33	-1.0	-52.31	298.57	2.34	-49.97
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CS2)CC1	REAL250004854573	0	33	-1.0	-49.70	303.59	2.49	-47.21
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C(C)C)N=N2)CC1	REAL250004854574	0	36	-1.0	-55.16	314.01	1.38	-53.78
CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)CC1	REAL250004854575	0	40	-1.0	-48.71	314.32	4.53	-44.18
CCC1(S(=O)(=O)[N-]C(=O)CN2CCCCC2=O)CC1	REAL250004854576	0	38	-1.0	-60.05	317.92	2.79	-57.26
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)O1	REAL250004854577	0	36	-1.0	-52.65	312.85	0.48	-52.17
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)N=CO2)CC1	REAL250004854578	0	34	-1.0	-54.15	300.95	0.62	-53.53
CCC1(S(=O)(=O)[N-]C(=O)C2(F)CCCCC2)CC1	REAL250004854579	0	37	-1.0	-51.47	303.15	3.92	-47.55
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=N2)CC1	REAL250004854580	0	31	-1.0	-54.67	291.08	2.21	-52.46
CCC1(S(=O)(=O)[N-]C(=O)CC2CCCC(=O)N2)CC1	REAL250004854581	0	38	-1.0	-55.67	314.29	1.03	-54.64
CCC1(S(=O)(=O)[N-]C(=O)C2CCCSC2)CC1	REAL250004854582	0	35	-1.0	-49.61	298.89	3.66	-45.95
CCC1(S(=O)(=O)[N-]C(=O)C2=NN3CCOC3=C2)CC1	REAL250004854583	0	33	-1.0	-59.36	292.92	-0.58	-59.94
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854584	0	36	-1.0	-55.07	322.60	5.53	-49.54
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)C)C=N2)CC1	REAL250004854585	0	39	-1.0	-57.10	330.51	3.77	-53.33
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)CC1	REAL250004854586	0	30	-1.0	-55.67	273.64	-0.01	-55.68
CCC1(S(=O)(=O)[N-]C(=O)[C@H](C)CC2=CC=CC=C2)CC1	REAL250004854587	0	40	-1.0	-51.35	334.48	5.65	-45.70
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)SN=C2C)CC1	REAL250004854588	0	33	-1.0	-50.09	302.37	2.52	-47.57
CCC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C2CC2)CC1	REAL250004854589	0	34	-1.0	-51.01	302.52	3.31	-47.70
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(CCF)N=C2)CC1	REAL250004854590	0	34	-1.0	-51.68	306.79	2.50	-49.18
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)CC1	REAL250004854591	0	31	-1.0	-55.46	273.73	3.42	-52.04
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C2CC2)CC1	REAL250004854592	0	38	-1.0	-57.51	328.33	3.62	-53.89
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)N=C2)CC1	REAL250004854593	0	36	-1.0	-52.28	313.88	3.29	-48.99
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854594	0	35	-1.0	-50.60	301.30	3.77	-46.83
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CCOC)CC1	REAL250004854595	0	40	-1.0	-54.32	325.73	2.24	-52.08
CCC1(S(=O)(=O)[N-]C(=O)CC2=NC=CC=C2OC)CC1	REAL250004854596	0	37	-1.0	-59.56	319.46	1.91	-57.65
CCC1(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)CC1	REAL250004854597	0	32	-1.0	-49.52	277.54	0.56	-48.96
CCC1(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)CC1	REAL250004854598	0	34	-1.0	-50.23	294.50	3.77	-46.46
CCC1=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C=CN1C	REAL250004854599	0	38	-1.0	-61.33	320.89	4.50	-56.83
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)CC1	REAL250004854600	0	37	-1.0	-52.78	300.22	3.84	-48.94
CCC1(S(=O)(=O)[N-]C(=O)CN2C=C(Cl)C=N2)CC1	REAL250004854601	0	31	-1.0	-53.48	293.39	2.34	-51.14
CCC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCCC2)CC1	REAL250004854602	0	37	-1.0	-50.27	310.63	3.81	-46.46
CCC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)CC1	REAL250004854603	0	40	-1.0	-49.95	314.35	4.42	-45.53
CCC1(S(=O)(=O)[N-]C(=O)COCC2=CC=NC=C2)CC1	REAL250004854604	0	37	-1.0	-54.81	326.79	2.98	-51.83
CCC1(S(=O)(=O)[N-]C(=O)CCCCCC#N)CC1	REAL250004854605	0	37	-1.0	-55.67	322.77	4.32	-51.35
CCC1(S(=O)(=O)[N-]C(=O)CC2(C(F)(F)F)CC2)CC1	REAL250004854606	0	34	-1.0	-49.65	301.01	3.69	-45.96
CCOC1CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C1	REAL250004854607	0	38	-1.0	-51.76	319.28	2.49	-49.27
CCC1(S(=O)(=O)[N-]C(=O)COCC2=CC=CN=C2)CC1	REAL250004854608	0	37	-1.0	-55.77	326.75	2.96	-52.81
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CN(C)N=C2)CC1	REAL250004854609	0	38	-1.0	-54.17	329.02	3.57	-50.60
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CN=C2)CC1	REAL250004854610	0	37	-1.0	-52.72	320.23	4.03	-48.69
CCC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)NC2)CC1	REAL250004854611	0	38	-1.0	-50.30	314.28	0.71	-49.59
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C2CC2)CC1	REAL250004854612	0	36	-1.0	-48.22	311.14	4.06	-44.16
CCC1(S(=O)(=O)[N-]C(=O)COCC2CCCC2)CC1	REAL250004854613	0	41	-1.0	-53.93	337.36	4.43	-49.50
CCC1(S(=O)(=O)[N-]C(=O)CC2CC3CCC2O3)CC1	REAL250004854614	0	39	-1.0	-51.35	309.79	2.50	-48.85
CCC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CCC2)CC1	REAL250004854615	0	41	-1.0	-51.27	321.22	5.24	-46.03
CCC1(S(=O)(=O)[N-]C(=O)C2=CCC(C)(C)CC2)CC1	REAL250004854616	0	41	-1.0	-55.02	326.76	5.03	-49.99
CCC1(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)CC1	REAL250004854617	0	38	-1.0	-54.77	311.64	4.69	-50.08
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)CC1	REAL250004854618	0	32	-1.0	-56.37	286.80	1.41	-54.96
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CC1	REAL250004854619	0	36	-1.0	-56.46	294.86	1.86	-54.60
CCC1(S(=O)(=O)[N-]C(=O)C(C)CC2=CN(C)N=C2)CC1	REAL250004854620	0	40	-1.0	-53.09	338.56	3.45	-49.64
CCC1(S(=O)(=O)[N-]C(=O)CCCCC(C)C)CC1	REAL250004854621	0	42	-1.0	-50.28	340.98	5.09	-45.19
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)CC1	REAL250004854622	0	38	-1.0	-51.23	304.50	2.40	-48.83
CCC1(S(=O)(=O)[N-]C(=O)C2(COC)CCCC2)CC1	REAL250004854623	0	41	-1.0	-55.77	331.50	3.10	-52.67
CCC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)CC1	REAL250004854624	0	37	-1.0	-54.71	306.22	3.40	-51.31
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)CC1	REAL250004854625	0	37	-1.0	-51.53	304.05	4.09	-47.44
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C#N)C=N2)CC1	REAL250004854626	0	34	-1.0	-50.00	310.36	2.80	-47.20
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854627	0	36	-1.0	-46.08	304.30	3.75	-42.33
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854628	0	40	-1.0	-54.95	323.11	3.48	-51.47
CCC1(S(=O)(=O)[N-]C(=O)C2CC(C(C)(C)C)C2)CC1	REAL250004854629	0	43	-1.0	-53.07	337.88	4.78	-48.29
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2C)CC1	REAL250004854630	0	34	-1.0	-62.18	296.59	2.11	-60.07
CCC1(S(=O)(=O)[N-]C(=O)CC(C)C2=CN(C)N=C2)CC1	REAL250004854631	0	40	-1.0	-51.78	337.78	3.53	-48.25
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2=CC=CC=C2)CC1	REAL250004854632	0	38	-1.0	-53.93	324.57	5.74	-48.19
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(Cl)=C2)CC1	REAL250004854633	0	30	-1.0	-48.11	286.01	2.52	-45.59
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854634	0	45	-1.0	-51.91	351.88	5.88	-46.03
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854635	0	42	-1.0	-51.01	329.65	5.34	-45.67
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)CC2)CC1	REAL250004854636	0	39	-1.0	-48.01	315.39	3.17	-44.84
CCC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCCC3=C2)CC1	REAL250004854637	0	38	-1.0	-62.94	319.94	3.10	-59.84
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=NN2C)CC1	REAL250004854638	0	34	-1.0	-51.04	289.78	2.79	-48.25
CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)COC)CC1	REAL250004854639	0	40	-1.0	-49.36	322.22	2.48	-46.88
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(F)CC2)CC1	REAL250004854640	0	37	-1.0	-55.23	304.34	4.03	-51.20
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=N1	REAL250004854641	0	36	-1.0	-59.08	312.38	3.32	-55.76
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(C)=N2)CC1	REAL250004854642	0	36	-1.0	-59.87	308.77	3.06	-56.81
CCC1(S(=O)(=O)[N-]C(=O)CC2CC(F)(F)C2)CC1	REAL250004854643	0	34	-1.0	-49.51	298.48	3.71	-45.80
CCC1(S(=O)(=O)[N-]C(=O)C(C)OC2=CC=CC=N2)CC1	REAL250004854644	0	37	-1.0	-57.75	323.67	2.58	-55.17
C=CCC1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CCCC1	REAL250004854645	0	41	-1.0	-52.96	324.22	5.51	-47.45
CCC1(S(=O)(=O)[N-]C(=O)C2=C(OC)N(C)N=C2)CC1	REAL250004854646	0	35	-1.0	-56.45	310.48	0.81	-55.64
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1	REAL250004854647	0	30	-1.0	-47.00	276.39	2.54	-44.46
CCC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)CC1	REAL250004854648	0	36	-1.0	-52.90	294.12	4.20	-48.70
CCCC1=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C=CN1	REAL250004854649	0	38	-1.0	-60.09	321.76	3.63	-56.46
CCC1(S(=O)(=O)[N-]C(=O)C(CC(C)C)OC)CC1	REAL250004854650	0	40	-1.0	-53.35	329.21	3.59	-49.76
CCC1(S(=O)(=O)[N-]C(=O)C2SCCCS2)CC1	REAL250004854651	0	33	-1.0	-54.55	298.89	3.77	-50.78
CCC1(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)CC1	REAL250004854652	0	38	-1.0	-52.58	306.22	4.59	-47.99
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2C)CC1	REAL250004854653	0	34	-1.0	-51.85	295.53	4.46	-47.39
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3NC=NC3=C2)CC1	REAL250004854654	0	34	-1.0	-63.62	299.91	3.43	-60.19
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)CC1	REAL250004854655	0	31	-1.0	-51.40	278.54	3.12	-48.28
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)N(C)C2)CC1	REAL250004854656	0	38	-1.0	-48.13	315.80	1.78	-46.35
CCC1(S(=O)(=O)[N-]C(=O)CC(C)N2C=CC=N2)CC1	REAL250004854657	0	37	-1.0	-49.96	314.39	2.87	-47.09
CCC1(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)CC1	REAL250004854658	0	32	-1.0	-52.18	282.12	3.46	-48.72
CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC2C)CC1	REAL250004854659	0	40	-1.0	-50.99	309.20	4.12	-46.87
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)N=N1	REAL250004854660	0	37	-1.0	-54.20	329.52	2.17	-52.03
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC(F)C2)CC1	REAL250004854661	0	37	-1.0	-52.26	305.97	4.10	-48.16
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)Cl)CC1	REAL250004854662	0	31	-1.0	-50.80	287.97	3.46	-47.34
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854663	0	37	-1.0	-50.42	302.67	3.59	-46.83
CCC1(S(=O)(=O)[N-]C(=O)C2=CON=C2COC)CC1	REAL250004854664	0	34	-1.0	-51.91	304.41	0.79	-51.12
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)=C(C)C2)CC1	REAL250004854665	0	41	-1.0	-52.80	329.50	4.88	-47.92
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)CC1	REAL250004854666	0	38	-1.0	-52.96	312.94	4.38	-48.58
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(OC)=CC=N2)CC1	REAL250004854667	0	34	-1.0	-59.10	299.85	1.23	-57.87
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=N1	REAL250004854668	0	34	-1.0	-62.36	299.45	2.34	-60.02
CCC1(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)CC1	REAL250004854669	0	38	-1.0	-53.32	316.76	4.76	-48.56
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)CC1	REAL250004854670	0	33	-1.0	-48.25	283.66	2.38	-45.87
CCC1(S(=O)(=O)[N-]C(=O)C2=CN3CCCCC3=C2)CC1	REAL250004854671	0	39	-1.0	-63.27	325.24	4.98	-58.29
CCC1(S(=O)(=O)[N-]C(=O)CC2(COC)CC2)CC1	REAL250004854672	0	38	-1.0	-52.50	318.26	2.59	-49.91
CCC1(S(=O)(=O)[N-]C(=O)CC2(C)CC2(F)Cl)CC1	REAL250004854673	0	34	-1.0	-44.39	307.98	3.99	-40.40
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC(C)C)CC1	REAL250004854674	0	40	-1.0	-50.67	323.77	4.26	-46.41
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NC(C)=N2)CC1	REAL250004854675	0	38	-1.0	-51.85	329.83	3.25	-48.60
CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC2C2CC2)CC1	REAL250004854676	0	44	-1.0	-51.63	343.68	5.85	-45.78
CCC1(S(=O)(=O)[N-]C(=O)C2=NN3CCOCC3=C2)CC1	REAL250004854677	0	36	-1.0	-61.24	310.85	0.71	-60.53
CCC1(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)CC1	REAL250004854678	0	34	-1.0	-60.73	299.46	2.23	-58.50
CCC1(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)CC1	REAL250004854679	0	34	-1.0	-53.98	287.46	3.53	-50.45
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)N=N1	REAL250004854680	0	34	-1.0	-54.91	308.01	1.41	-53.50
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CCC3)N=N2)CC1	REAL250004854681	0	37	-1.0	-54.95	319.12	1.98	-52.97
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)(C)C)CC1	REAL250004854682	0	43	-1.0	-53.32	347.33	5.42	-47.90
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C(C)C)N=C2C)CC1	REAL250004854683	0	40	-1.0	-55.54	336.99	3.44	-52.10
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C3CC3)=C2)CC1	REAL250004854684	0	38	-1.0	-57.01	323.48	5.89	-51.12
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)O2)CC1	REAL250004854685	0	32	-1.0	-52.49	289.68	2.17	-50.32
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N(C)C)C=N2)CC1	REAL250004854686	0	37	-1.0	-57.37	319.10	1.60	-55.77
CCC1(S(=O)(=O)[N-]C(=O)CCCCC#N)CC1	REAL250004854687	0	34	-1.0	-50.63	301.27	3.54	-47.09
CCC1(S(=O)(=O)[N-]C(=O)C(C)=CC2=CC=NC=C2)CC1	REAL250004854688	0	37	-1.0	-52.42	315.84	3.90	-48.52
CCC1(S(=O)(=O)[N-]C(=O)C(C)=CC2=CC=CC=N2)CC1	REAL250004854689	0	37	-1.0	-56.35	317.73	4.98	-51.37
CCC1(S(=O)(=O)[N-]C(=O)C(C)=CC2=CC=CN=C2)CC1	REAL250004854690	0	37	-1.0	-53.76	315.66	3.93	-49.83
CCC1(S(=O)(=O)[N-]C(=O)C(C)=CC2=CC=CO2)CC1	REAL250004854691	0	35	-1.0	-54.77	302.88	4.11	-50.66
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)CC1	REAL250004854692	0	40	-1.0	-52.20	320.43	4.62	-47.58
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)NC=C2)CC1	REAL250004854693	0	38	-1.0	-60.51	320.35	3.43	-57.08
CCC1(S(=O)(=O)[N-]C(=O)C=CC2CCCCCC2)CC1	REAL250004854694	0	44	-1.0	-52.87	346.46	5.80	-47.07
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)CC1	REAL250004854695	0	38	-1.0	-53.91	317.65	5.01	-48.90
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)CC1	REAL250004854696	0	39	-1.0	-52.60	309.94	4.66	-47.94
CCC1(S(=O)(=O)[N-]C(=O)CC(C)N2C=CN=C2)CC1	REAL250004854697	0	37	-1.0	-46.00	315.00	4.37	-41.63
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2(CC)CC2)=N1	REAL250004854698	0	37	-1.0	-61.10	319.88	3.03	-58.07
CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)CC1	REAL250004854699	0	33	-1.0	-54.44	282.88	1.41	-53.03
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O)CC1	REAL250004854700	0	40	-1.0	-60.51	333.50	1.25	-59.26
CCC1(S(=O)(=O)[N-]C(=O)C2CC2C2CCCC2)CC1	REAL250004854701	0	41	-1.0	-53.96	324.26	5.29	-48.67
CCC1(S(=O)(=O)[N-]C(=O)CC2(CSC)CC2)CC1	REAL250004854702	0	38	-1.0	-50.80	327.70	4.51	-46.29
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854703	0	39	-1.0	-52.71	313.56	3.94	-48.77
CCC1(S(=O)(=O)[N-]C(=O)CC2(C#N)CCCCC2)CC1	REAL250004854704	0	41	-1.0	-56.16	329.33	4.31	-51.85
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=NN2C)CC1	REAL250004854705	0	38	-1.0	-53.39	322.15	4.12	-49.27
CCC1(S(=O)(=O)[N-]C(=O)C23CC2COC3(C)C)CC1	REAL250004854706	0	39	-1.0	-54.97	312.65	2.95	-52.02
CCC1(S(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C)CC1	REAL250004854707	0	40	-1.0	-53.05	319.71	4.45	-48.60
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)N=N2)CC1	REAL250004854708	0	34	-1.0	-59.31	308.08	1.54	-57.77
CCC1(S(=O)(=O)[N-]C(=O)CN2C=C(C3CC3)C=N2)CC1	REAL250004854709	0	38	-1.0	-56.35	327.84	3.97	-52.38
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3(F)F)C2)CC1	REAL250004854710	0	35	-1.0	-53.08	310.08	4.33	-48.75
CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)CC1	REAL250004854711	0	35	-1.0	-52.06	290.95	4.02	-48.04
CCC1(S(=O)(=O)[N-]C(=O)C=C(C)C2=CC=CO2)CC1	REAL250004854712	0	35	-1.0	-52.76	305.95	3.74	-49.02
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C(F)F)CC1	REAL250004854713	0	31	-1.0	-53.79	279.04	2.36	-51.43
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C(C)C)CC1	REAL250004854714	0	40	-1.0	-56.93	331.20	5.44	-51.49
CCC1(S(=O)(=O)[N-]C(=O)CC(C)N2C=CC(C)=N2)CC1	REAL250004854715	0	40	-1.0	-50.49	336.31	3.46	-47.03
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)CC1	REAL250004854716	0	38	-1.0	-53.47	306.10	4.59	-48.88
CCC1(S(=O)(=O)[N-]C(=O)CCCC2=CC=CN=C2)CC1	REAL250004854717	0	39	-1.0	-53.11	335.16	4.27	-48.84
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CF)C=C2)CC1	REAL250004854718	0	34	-1.0	-55.81	303.02	4.70	-51.11
CCC1(S(=O)(=O)[N-]C(=O)C(OC)C2CCOC2)CC1	REAL250004854719	0	39	-1.0	-53.61	324.34	1.71	-51.90
CCC1(S(=O)(=O)[N-]C(=O)CCC2CC2(F)F)CC1	REAL250004854720	0	34	-1.0	-51.70	302.58	3.95	-47.75
CCC1(S(=O)(=O)[N-]C(=O)CCOCCCOC)CC1	REAL250004854721	0	41	-1.0	-49.24	348.12	1.39	-47.85
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(COC)=C2)CC1	REAL250004854722	0	37	-1.0	-53.32	324.36	1.70	-51.62
CCC1(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CO2)CC1	REAL250004854723	0	34	-1.0	-53.73	297.40	3.17	-50.56
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCN23)CC1	REAL250004854724	0	35	-1.0	-60.10	302.59	3.27	-56.83
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854725	0	39	-1.0	-50.17	324.15	4.28	-45.89
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)N=C2N)CC1	REAL250004854726	0	34	-1.0	-47.19	295.31	0.85	-46.34
CCC1(S(=O)(=O)[N-]C(=O)C2=C3CCCCN3C=C2)CC1	REAL250004854727	0	39	-1.0	-62.87	322.37	4.92	-57.95
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)C=C2)CC1	REAL250004854728	0	38	-1.0	-55.56	322.91	5.91	-49.65
CCC1(S(=O)(=O)[N-]C(=O)C(OC)C2CCCC2)CC1	REAL250004854729	0	41	-1.0	-55.04	325.19	4.50	-50.54
CCC1(S(=O)(=O)[N-]C(=O)C(C)CC2=CC=CO2)CC1	REAL250004854730	0	37	-1.0	-51.29	316.44	3.86	-47.43
CCC1(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)CC1	REAL250004854731	0	37	-1.0	-52.43	301.44	3.62	-48.81
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCCCC3)CC1	REAL250004854732	0	44	-1.0	-53.19	343.75	5.45	-47.74
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854733	0	38	-1.0	-57.72	308.12	3.10	-54.62
CCC1(S(=O)(=O)[N-]C(=O)CC(C)C2CCCO2)CC1	REAL250004854734	0	41	-1.0	-51.97	326.32	3.01	-48.96
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=N2)CC1	REAL250004854735	0	34	-1.0	-55.61	303.48	1.52	-54.09
CCC1(S(=O)(=O)[N-]C(=O)C2(C(C)(F)F)CC2)CC1	REAL250004854736	0	34	-1.0	-47.89	296.21	3.71	-44.18
CCC1(S(=O)(=O)[N-]C(=O)COCC(F)F)CC1	REAL250004854737	0	31	-1.0	-59.09	285.01	2.00	-57.09
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC=C(C)CC2)CC1	REAL250004854738	0	41	-1.0	-51.78	327.08	4.79	-46.99
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2OC(C)(C)C)CC1	REAL250004854739	0	41	-1.0	-51.69	338.80	3.33	-48.36
CCC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)CC1	REAL250004854740	0	30	-1.0	-62.33	274.67	1.97	-60.36
CCC1(S(=O)(=O)[N-]C(=O)C2=COC=C2C)CC1	REAL250004854741	0	31	-1.0	-55.54	275.89	2.35	-53.19
CCC1(S(=O)(=O)[N-]C(=O)C(COC)OC)CC1	REAL250004854742	0	35	-1.0	-52.01	300.87	0.89	-51.12
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C3COCCN23)CC1	REAL250004854743	0	36	-1.0	-55.91	306.19	1.77	-54.14
CCC1(S(=O)(=O)[N-]C(=O)CC(C)C2=CC=CO2)CC1	REAL250004854744	0	37	-1.0	-49.82	316.26	3.92	-45.90
CCC1(S(=O)(=O)[N-]C(=O)C2C3CCCCCCC32)CC1	REAL250004854745	0	44	-1.0	-52.39	333.00	5.71	-46.68
CCC1(S(=O)(=O)[N-]C(=O)C2=CC3=NN=NN3C=C2)CC1	REAL250004854746	0	32	-1.0	-47.78	291.04	1.93	-45.85
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)CC2)CC1	REAL250004854747	0	44	-1.0	-51.73	350.25	6.07	-45.66
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854748	0	40	-1.0	-53.50	334.84	4.00	-49.50
CCC1(S(=O)(=O)[N-]C(=O)C2CC(OC)C2)CC1	REAL250004854749	0	35	-1.0	-51.94	297.43	1.52	-50.42
CCOC(C(=O)[N-]S(=O)(=O)C1(CC)CC1)C1CC1	REAL250004854750	0	38	-1.0	-53.08	319.18	4.01	-49.07
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CS2)CC1	REAL250004854751	0	32	-1.0	-54.04	297.62	4.05	-49.99
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(C)C)=C2)CC1	REAL250004854752	0	40	-1.0	-57.06	334.46	5.70	-51.36
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=C2)CC1	REAL250004854753	0	35	-1.0	-54.44	308.32	3.02	-51.42
CCC1(S(=O)(=O)[N-]C(=O)CC(C)C2=CC=NC=C2)CC1	REAL250004854754	0	39	-1.0	-49.27	327.59	3.92	-45.35
CCC1(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)CC1	REAL250004854755	0	30	-1.0	-56.12	279.61	1.55	-54.57
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)CC1	REAL250004854756	0	30	-1.0	-49.39	269.07	-2.00	-51.39
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC3(CC3)C2)CC1	REAL250004854757	0	41	-1.0	-53.63	330.50	5.24	-48.39
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854758	0	37	-1.0	-51.70	310.55	3.69	-48.01
CCC1(S(=O)(=O)[N-]C(=O)CN2C=NC=C2C)CC1	REAL250004854759	0	34	-1.0	-50.97	298.30	4.00	-46.97
CCC1(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)CC1	REAL250004854759	1	35	0.0	-45.28	301.72	4.52	-40.76
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(OC)=C2C)CC1	REAL250004854760	0	38	-1.0	-55.96	318.33	3.81	-52.15
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=C1	REAL250004854761	0	37	-1.0	-69.52	319.87	2.46	-67.06
CCC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)C=NN2C)CC1	REAL250004854762	0	31	-1.0	-49.82	288.49	2.53	-47.29
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=CC(C)=C2)CC1	REAL250004854763	0	40	-1.0	-53.29	340.25	5.78	-47.51
CCOC1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CCC1	REAL250004854764	0	38	-1.0	-52.14	311.84	2.68	-49.46
CCCCC(C(=O)[N-]S(=O)(=O)C1(CC)CC1)C(C)C	REAL250004854765	0	45	-1.0	-51.73	351.61	5.53	-46.20
CCC1(S(=O)(=O)[N-]C(=O)C(OC)C2CCC2)CC1	REAL250004854766	0	38	-1.0	-53.51	316.44	3.66	-49.85
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)CC1	REAL250004854767	0	33	-1.0	-51.46	283.81	1.59	-49.87
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)CC1	REAL250004854768	0	35	-1.0	-52.08	291.07	4.02	-48.06
CCC1(S(=O)(=O)[N-]C(=O)C2CCC3(CC3)CC2)CC1	REAL250004854769	0	41	-1.0	-52.14	330.95	5.32	-46.82
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2Cl)CC1	REAL250004854770	0	31	-1.0	-60.41	293.25	1.96	-58.45
CCC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)SC=C2)CC1	REAL250004854771	0	28	-1.0	-53.63	279.19	3.22	-50.41
CCC1(S(=O)(=O)[N-]C(=O)C=C(C)C2=CC=CS2)CC1	REAL250004854772	0	35	-1.0	-51.49	315.00	4.79	-46.70
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)CC1	REAL250004854773	0	35	-1.0	-51.88	295.73	4.08	-47.80
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CN(C)N=N2)CC1	REAL250004854774	0	36	-1.0	-56.21	315.62	1.74	-54.47
CCC1(S(=O)(=O)[N-]C(=O)CN2N=CC=C2C)CC1	REAL250004854775	0	34	-1.0	-54.90	298.08	2.31	-52.59
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC(C3CC3)=NO2)CC1	REAL250004854776	0	37	-1.0	-52.62	324.52	4.14	-48.48
CCC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2Cl)CC1	REAL250004854777	0	28	-1.0	-54.26	279.16	3.17	-51.09
CCC(CC(=O)[N-]S(=O)(=O)C1(CC)CC1)C(C)(C)C	REAL250004854778	0	45	-1.0	-51.26	337.02	5.02	-46.24
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854779	0	37	-1.0	-50.72	314.24	5.16	-45.56
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(F)F)O2)CC1	REAL250004854780	0	31	-1.0	-50.47	291.75	2.81	-47.66
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C(F)F)N=CO2)CC1	REAL250004854781	0	30	-1.0	-55.75	280.96	-0.76	-56.51
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=CC=NN32)CC1	REAL250004854782	0	33	-1.0	-54.52	295.48	2.85	-51.67
CCC1(S(=O)(=O)[N-]C(=O)C2=CN3CCOCC3=N2)CC1	REAL250004854783	0	36	-1.0	-62.00	310.79	1.44	-60.56
CCOC(C(=O)[N-]S(=O)(=O)C1(CC)CC1)C(C)C	REAL250004854784	0	40	-1.0	-53.78	330.12	3.84	-49.94
CCC1(S(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C)CC1	REAL250004854785	0	40	-1.0	-49.23	331.96	1.50	-47.73
CCC1(S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C)CC1	REAL250004854786	0	37	-1.0	-49.21	310.03	0.81	-48.40
CCC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C)CC1	REAL250004854787	0	30	-1.0	-48.98	270.75	1.74	-47.24
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854788	0	33	-1.0	-49.35	292.25	2.48	-46.87
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CO2)CC1	REAL250004854789	0	35	-1.0	-52.07	309.03	4.00	-48.07
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(N)=O)O2)CC1	REAL250004854790	0	36	-1.0	-69.45	310.68	-0.46	-69.91
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854791	0	37	-1.0	-48.46	310.00	0.61	-47.85
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)CC1	REAL250004854792	0	31	-1.0	-52.86	274.45	2.55	-50.31
CCC1(S(=O)(=O)[N-]C(=O)C2COC(=O)N2C)CC1	REAL250004854793	0	33	-1.0	-49.44	288.77	0.72	-48.72
CCC1(S(=O)(=O)[N-]C(=O)C2=NC=C3C=CC=CN32)CC1	REAL250004854794	0	34	-1.0	-63.72	299.94	4.13	-59.59
CCC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C(C)C)CC1	REAL250004854795	0	36	-1.0	-50.03	312.11	3.04	-46.99
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C)S2)CC1	REAL250004854796	0	34	-1.0	-54.44	304.17	4.15	-50.29
CCC1(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)CC1	REAL250004854797	0	38	-1.0	-54.85	306.01	4.52	-50.33
CCC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCC2)CC1	REAL250004854798	0	34	-1.0	-56.77	293.55	3.67	-53.10
CCC1(S(=O)(=O)[N-]C(=O)C2C(C)OC(C)C2C)CC1	REAL250004854799	0	41	-1.0	-54.36	322.78	2.80	-51.56
CCC1(S(=O)(=O)[N-]C(=O)[C@]23CCC[C@H]2OCC3)CC1	REAL250004854800	0	39	-1.0	-52.58	312.88	2.50	-50.08
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854801	0	37	-1.0	-55.60	305.71	2.82	-52.78
CCC1(S(=O)(=O)[N-]C(=O)C2=COC(SC)=C2)CC1	REAL250004854802	0	32	-1.0	-54.87	301.47	2.92	-51.95
CCC1(S(=O)(=O)[N-]C(=O)C2=COC(C(F)F)=C2)CC1	REAL250004854803	0	31	-1.0	-55.41	292.06	2.81	-52.60
CCC1(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)CC1	REAL250004854804	0	38	-1.0	-53.99	316.30	4.70	-49.29
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCCN2C(C)=O)CC1	REAL250004854805	0	38	-1.0	-68.66	315.88	3.22	-65.44
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CSC=C2)CC1	REAL250004854806	0	35	-1.0	-52.66	314.89	4.71	-47.95
CCC1(S(=O)(=O)[N-]C(=O)C2(F)CCOCC2)CC1	REAL250004854807	0	35	-1.0	-49.77	294.87	1.53	-48.24
CCC1(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)CC1	REAL250004854808	0	38	-1.0	-54.40	317.00	4.97	-49.43
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)CC1	REAL250004854809	0	38	-1.0	-54.19	311.12	4.43	-49.76
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC3CCC2C3)CC1	REAL250004854810	0	41	-1.0	-54.84	318.13	4.72	-50.12
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(OC)=C2C)CC1	REAL250004854811	0	37	-1.0	-51.35	313.68	1.96	-49.39
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854812	0	37	-1.0	-47.95	309.10	3.23	-44.72
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)CC1	REAL250004854813	0	29	-1.0	-55.94	265.15	0.80	-55.14
CCC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2OC)CC1	REAL250004854814	0	34	-1.0	-64.62	297.62	2.31	-62.31
CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)OC2C)CC1	REAL250004854815	0	38	-1.0	-49.57	312.83	2.25	-47.32
CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC2C2CC23)CC1	REAL250004854816	0	39	-1.0	-52.86	300.72	4.14	-48.72
CCN1C=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C(C)=N1	REAL250004854817	0	37	-1.0	-55.53	318.33	2.94	-52.59
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C#N)N=C2)CC1	REAL250004854818	0	34	-1.0	-48.07	313.26	2.98	-45.09
CCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C)CC1	REAL250004854819	0	45	-1.0	-51.26	332.81	4.66	-46.60
CCC1(S(=O)(=O)[N-]C(=O)C2(CC)CCNC2=O)CC1	REAL250004854820	0	38	-1.0	-51.41	309.06	0.86	-50.55
CCC1(S(=O)(=O)[N-]C(=O)C(C)CN2C=CC(C)=N2)CC1	REAL250004854821	0	40	-1.0	-50.04	336.71	3.82	-46.22
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2F)CC1	REAL250004854822	0	33	-1.0	-58.55	295.27	2.60	-55.95
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(F)C=C2C)CC1	REAL250004854823	0	33	-1.0	-45.67	291.24	2.58	-43.09
CCC1(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)CC1	REAL250004854824	0	29	-1.0	-47.62	277.82	2.22	-45.40
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C(F)F)N=C2)CC1	REAL250004854825	0	31	-1.0	-51.92	291.26	1.63	-50.29
CCOCCCCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854826	0	43	-1.0	-52.43	357.45	3.84	-48.59
CCC1(S(=O)(=O)[N-]C(=O)C2=NC=C3CCCCN32)CC1	REAL250004854827	0	38	-1.0	-59.18	316.68	3.71	-55.47
CCC1(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)CC1	REAL250004854828	0	30	-1.0	-56.98	270.00	1.60	-55.38
CCC1(S(=O)(=O)[N-]C(=O)C2=CN3C=CN=C3N=C2)CC1	REAL250004854829	0	33	-1.0	-48.44	295.81	4.91	-43.53
CCC1(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)CC1	REAL250004854830	0	38	-1.0	-52.70	312.66	5.01	-47.69
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=C1C	REAL250004854831	0	37	-1.0	-54.49	316.03	2.82	-51.67
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(CC3CC3)N=C2)CC1	REAL250004854832	0	38	-1.0	-53.56	331.50	3.94	-49.62
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C3C=CNC3=C2)CC1	REAL250004854833	0	34	-1.0	-57.17	300.25	1.92	-55.25
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(CC)CC2)N=C1	REAL250004854834	0	39	-1.0	-57.44	333.81	4.25	-53.19
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)CC1	REAL250004854835	0	39	-1.0	-57.74	312.20	3.38	-54.36
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)CC1	REAL250004854836	0	29	-1.0	-54.85	267.95	-0.61	-55.46
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C3CC3)O2)CC1	REAL250004854837	0	34	-1.0	-54.60	304.64	1.26	-53.34
CCC1(S(=O)(=O)[N-]C(=O)CC2=CN=C(C)O2)CC1	REAL250004854838	0	33	-1.0	-54.05	293.52	-0.01	-54.06
CCC1(S(=O)(=O)[N-]C(=O)CC2CCN(C)C2=O)CC1	REAL250004854839	0	38	-1.0	-66.93	317.69	3.16	-63.77
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854840	0	43	-1.0	-52.71	332.34	5.51	-47.20
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=N2)CC1	REAL250004854841	0	33	-1.0	-54.84	295.96	2.86	-51.98
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CO2)CC1	REAL250004854842	0	31	-1.0	-55.51	278.59	2.40	-53.11
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2F)CC1	REAL250004854843	0	35	-1.0	-57.68	312.88	5.01	-52.67
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(F)C=C2)CC1	REAL250004854844	0	35	-1.0	-51.21	313.77	5.04	-46.17
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN3N=CC=C23)CC1	REAL250004854845	0	34	-1.0	-56.50	297.88	3.97	-52.53
CCC1(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)CC1	REAL250004854846	0	35	-1.0	-65.45	295.64	0.88	-64.57
CCC1(S(=O)(=O)[N-]C(=O)C2CNC(=O)N2C)CC1	REAL250004854847	0	34	-1.0	-52.00	294.01	-0.80	-52.80
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)CC1	REAL250004854848	0	31	-1.0	-52.70	273.39	1.72	-50.98
CCC1(S(=O)(=O)[N-]C(=O)C2(C3=CC(C)=NO3)CC2)CC1	REAL250004854849	0	37	-1.0	-50.66	320.92	4.34	-46.32
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(=O)N(C)C=N2)CC1	REAL250004854850	0	33	-1.0	-62.09	295.75	2.18	-59.91
CCC1(S(=O)(=O)[N-]C(=O)C2CN(C)CC(C)O2)CC1	REAL250004854851	0	40	-1.0	-55.29	327.82	0.82	-54.47
CCCC(CC)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854852	0	39	-1.0	-51.19	313.27	4.28	-46.91
CCC1(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)CC1	REAL250004854853	0	36	-1.0	-54.85	312.09	5.15	-49.70
CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F)CC1	REAL250004854854	0	39	-1.0	-48.51	315.18	3.99	-44.52
CCC1(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)CC1	REAL250004854855	0	38	-1.0	-51.57	304.50	4.45	-47.12
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=C1C	REAL250004854856	0	38	-1.0	-60.57	320.29	4.65	-55.92
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(F)(F)C2)CC1	REAL250004854857	0	34	-1.0	-46.57	293.88	3.42	-43.15
CCC1(S(=O)(=O)[N-]C(=O)C2(OC(C)C)CCC2)CC1	REAL250004854858	0	41	-1.0	-50.36	325.82	4.00	-46.36
CCC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)CC1	REAL250004854859	0	35	-1.0	-49.18	297.78	-0.10	-49.28
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C(=O)OC)CC1	REAL250004854860	0	37	-1.0	-60.46	314.06	3.23	-57.23
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CSC=C2)CC1	REAL250004854861	0	32	-1.0	-54.09	297.46	3.93	-50.16
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)CC1	REAL250004854862	0	38	-1.0	-51.51	322.04	5.27	-46.24
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854863	0	37	-1.0	-48.29	299.28	3.67	-44.62
CCC1(S(=O)(=O)[N-]C(=O)C23CC(C(C)(C)C)(C2)C3)CC1	REAL250004854864	0	44	-1.0	-54.19	357.24	5.78	-48.41
CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)CC1	REAL250004854865	0	35	-1.0	-55.70	292.87	2.49	-53.21
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCO[C@H]2C2CC2)CC1	REAL250004854866	0	39	-1.0	-51.18	321.55	3.24	-47.94
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(CC(C)C)C=C2)CC1	REAL250004854867	0	40	-1.0	-61.57	336.61	3.90	-57.67
CCC1(S(=O)(=O)[N-]C(=O)CC2CC(C)(C)CO2)CC1	REAL250004854868	0	41	-1.0	-56.18	333.39	3.50	-52.68
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC(=O)N2C)CC1	REAL250004854869	0	38	-1.0	-52.11	311.28	2.03	-50.08
C=C1CCC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CC1	REAL250004854870	0	38	-1.0	-51.57	311.94	4.46	-47.11
CCC1(S(=O)(=O)[N-]C(=O)C2CCC=CCCC2)CC1	REAL250004854871	0	41	-1.0	-51.34	317.24	4.77	-46.57
CCC1(S(=O)(=O)[N-]C(=O)C2=C3CCCC3=NN2C)CC1	REAL250004854872	0	38	-1.0	-55.69	317.53	3.87	-51.82
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CC2)CC1	REAL250004854873	0	35	-1.0	-53.53	304.79	3.64	-49.89
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=NC=C2C)CC1	REAL250004854874	0	33	-1.0	-46.58	292.03	2.57	-44.01
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2CCCO2)CC1	REAL250004854875	0	38	-1.0	-57.19	308.46	3.14	-54.05
CCC1(S(=O)(=O)[N-]C(=O)COCC2=CC=CC=N2)CC1	REAL250004854876	0	37	-1.0	-54.91	324.67	3.05	-51.86
CCC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)CC1	REAL250004854877	0	38	-1.0	-53.42	302.60	5.19	-48.23
CCC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)CC1	REAL250004854878	0	35	-1.0	-52.93	292.03	4.19	-48.74
CCC1(S(=O)(=O)[N-]C(=O)C2(OC)CCSC2)CC1	REAL250004854879	0	36	-1.0	-51.56	307.48	1.95	-49.61
CCC1(S(=O)(=O)[N-]C(=O)C2(C3CCCCC3)CC2)CC1	REAL250004854880	0	44	-1.0	-53.08	343.54	5.99	-47.09
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C(=O)OC)CC1	REAL250004854881	0	34	-1.0	-57.83	298.36	3.56	-54.27
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854882	0	39	-1.0	-51.73	318.85	2.63	-49.10
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(N)=O)C2)CC1	REAL250004854883	0	38	-1.0	-63.37	316.49	-0.05	-63.42
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)CC1	REAL250004854884	0	38	-1.0	-52.60	308.78	4.28	-48.32
C#CCSCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854885	0	30	-1.0	-53.03	287.73	3.32	-49.71
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C(C)=O)=C2)CC1	REAL250004854886	0	35	-1.0	-58.82	310.69	2.40	-56.42
CCC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)CC1	REAL250004854887	0	29	-1.0	-62.44	266.45	0.94	-61.50
CCC1(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)CC1	REAL250004854888	0	34	-1.0	-53.86	293.11	3.12	-50.74
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2OC)CC1	REAL250004854889	0	35	-1.0	-62.60	310.65	-0.13	-62.73
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854890	0	38	-1.0	-57.31	316.07	2.95	-54.36
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)N2C)CC1	REAL250004854891	0	35	-1.0	-52.29	305.92	2.43	-49.86
CCC1(S(=O)(=O)[N-]C(=O)CC2=CON=C2)CC1	REAL250004854892	0	30	-1.0	-49.55	272.42	1.87	-47.68
CCC1(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)CC1	REAL250004854893	0	32	-1.0	-47.70	288.36	1.62	-46.08
CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)CC1	REAL250004854894	0	35	-1.0	-55.01	293.39	4.06	-50.95
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)C=N2)CC1	REAL250004854895	0	35	-1.0	-62.20	311.91	4.42	-57.78
CCC1(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)CC1	REAL250004854896	0	38	-1.0	-51.63	309.38	4.62	-47.01
CCC1(S(=O)(=O)[N-]C(=O)CC2CCCC2(F)F)CC1	REAL250004854897	0	37	-1.0	-58.35	309.32	4.05	-54.30
CCC1(S(=O)(=O)[N-]C(=O)C2CC[C@@H]3C[C@@H]3CC2)CC1	REAL250004854898	0	41	-1.0	-52.03	322.73	5.27	-46.76
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C#N)=CC=C2C)CC1	REAL250004854899	0	35	-1.0	-50.27	311.16	4.80	-45.47
CCC1(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)CC1	REAL250004854900	0	35	-1.0	-51.77	292.75	3.79	-47.98
CCCCC1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CC1	REAL250004854901	0	40	-1.0	-53.70	328.99	5.39	-48.31
CCC1(S(=O)(=O)[N-]C(=O)CC2=NOC(C)=C2)CC1	REAL250004854902	0	33	-1.0	-59.09	292.28	2.58	-56.51
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C)CC1	REAL250004854903	0	45	-1.0	-53.05	328.81	4.63	-48.42
CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC32CCC2)CC1	REAL250004854904	0	40	-1.0	-50.91	327.65	3.47	-47.44
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=NO2)CC1	REAL250004854905	0	33	-1.0	-52.32	293.03	2.58	-49.74
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854906	0	37	-1.0	-49.36	307.81	4.08	-45.28
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=NN2C)CC1	REAL250004854907	0	38	-1.0	-51.75	328.10	3.40	-48.35
CCC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CN3C=N2)CC1	REAL250004854908	0	34	-1.0	-62.15	302.86	4.99	-57.16
C=CC1(CC(=O)[N-]S(=O)(=O)C2(CC)CC2)CCCCC1	REAL250004854909	0	44	-1.0	-49.53	333.06	5.06	-44.47
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854910	0	37	-1.0	-50.55	324.67	3.80	-46.75
CCC1(S(=O)(=O)[N-]C(=O)CC2=NN(C(C)C)C=C2)CC1	REAL250004854911	0	40	-1.0	-60.99	339.69	3.61	-57.38
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CCC3)N=C2)CC1	REAL250004854912	0	38	-1.0	-53.97	323.99	3.46	-50.51
CCC1(S(=O)(=O)[N-]C(=O)C2=CC3=NC=CC=C3O2)CC1	REAL250004854913	0	33	-1.0	-56.69	298.61	2.28	-54.41
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CCC2)CC1	REAL250004854914	0	38	-1.0	-53.02	319.60	4.30	-48.72
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2OCC3)CC1	REAL250004854915	0	36	-1.0	-64.41	309.21	4.50	-59.91
CCC1(S(=O)(=O)[N-]C(=O)CCC2=NOC(C)=C2)CC1	REAL250004854916	0	36	-1.0	-52.96	315.74	3.38	-49.58
CCC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+]2C(C)C)CC1	REAL250004854917	0	43	0.0	-39.82	323.40	4.11	-35.71
CCC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+]2C(C)C)CC1	REAL250004854917	1	43	0.0	-40.41	335.02	4.36	-36.05
CCC1(S(=O)(=O)[N-]C(=O)C2CCCN2C(C)C)CC1	REAL250004854917	1	42	-1.0	-49.42	322.72	1.83	-47.59
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC(F)=C2)CC1	REAL250004854918	0	34	-1.0	-50.04	308.66	3.27	-46.77
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854919	0	38	-1.0	-49.38	314.06	2.29	-47.09
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC=C2C)CC1	REAL250004854920	0	40	-1.0	-53.56	330.45	5.45	-48.11
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(OC)=NC=N2)CC1	REAL250004854921	0	33	-1.0	-51.90	297.44	0.15	-51.75
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(OC)=N2)CC1	REAL250004854922	0	33	-1.0	-54.14	297.28	-1.61	-55.75
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSCC(=O)N2)CC1	REAL250004854923	0	33	-1.0	-46.96	297.11	0.13	-46.83
CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F)CC1	REAL250004854924	0	36	-1.0	-46.89	300.60	3.44	-43.45
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)N2C)CC1	REAL250004854925	0	35	-1.0	-52.51	301.76	1.83	-50.68
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)CC1	REAL250004854926	0	28	-1.0	-48.69	263.13	1.83	-46.86
CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC2F)CC1	REAL250004854927	0	37	-1.0	-54.45	304.02	4.02	-50.43
CCC1(S(=O)(=O)[N-]C(=O)C2(C)C(C)(C)C2(C)C)CC1	REAL250004854928	0	43	-1.0	-54.78	332.34	4.43	-50.35
CCC1(S(=O)(=O)[N-]C(=O)C2=NC=C(C)C=C2C)CC1	REAL250004854929	0	36	-1.0	-57.54	307.81	3.15	-54.39
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)CC1	REAL250004854930	0	35	-1.0	-52.15	292.51	3.54	-48.61
CCC1(S(=O)(=O)[N-]C(=O)C2(C(C)C)COC2)CC1	REAL250004854931	0	38	-1.0	-51.07	307.54	1.68	-49.39
CCC1(S(=O)(=O)[N-]C(=O)C2=C3C=COC3=CC=N2)CC1	REAL250004854932	0	33	-1.0	-60.65	295.34	2.20	-58.45
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)C=N2)CC1	REAL250004854933	0	36	-1.0	-59.60	308.84	3.10	-56.50
CCC1(S(=O)(=O)[N-]C(=O)C2=CN3CCCCC3=N2)CC1	REAL250004854934	0	38	-1.0	-63.77	319.88	3.79	-59.98
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=NN2C)CC1	REAL250004854935	0	38	-1.0	-52.49	325.30	4.13	-48.36
CCC1(S(=O)(=O)[N-]C(=O)CC2CCCOCC2)CC1	REAL250004854936	0	41	-1.0	-49.10	321.75	2.92	-46.18
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C=N1	REAL250004854937	0	35	-1.0	-53.64	313.00	2.92	-50.72
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)CC2)CC1	REAL250004854938	0	43	-1.0	-53.33	332.50	4.82	-48.51
CCC1(S(=O)(=O)[N-]C(=O)C2(CC(C)C)COC2)CC1	REAL250004854939	0	41	-1.0	-52.67	326.11	2.53	-50.14
CCC1(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)CC1	REAL250004854940	0	33	-1.0	-64.05	292.14	0.94	-63.11
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC(C)=NO2)CC1	REAL250004854941	0	36	-1.0	-48.82	315.76	3.43	-45.39
CCC1(S(=O)(=O)[N-]C(=O)CC2C(C)(C)C2(C)C)CC1	REAL250004854942	0	43	-1.0	-53.23	339.45	5.11	-48.12
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC(C)(C)C3)CC1	REAL250004854943	0	44	-1.0	-52.57	350.70	5.40	-47.17
CCC1(S(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C)CC1	REAL250004854944	0	45	-1.0	-51.62	344.22	5.60	-46.02
CCC1(S(=O)(=O)[N-]C(=O)C2C3CCC(C3)C2(C)C)CC1	REAL250004854945	0	44	-1.0	-54.53	331.63	4.95	-49.58
CCC1(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)CC1	REAL250004854946	0	32	-1.0	-50.26	285.09	1.35	-48.91
CCC1(S(=O)(=O)[N-]C(=O)CCC(=O)NC)CC1	REAL250004854947	0	34	-1.0	-51.45	297.04	-0.21	-51.66
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2(CC)CC2)CCC1	REAL250004854948	0	38	-1.0	-48.50	312.79	4.21	-44.29
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2F)CC1	REAL250004854949	0	32	-1.0	-52.64	299.62	4.26	-48.38
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C(N)=O)=C2)CC1	REAL250004854950	0	34	-1.0	-57.87	306.39	-1.14	-59.01
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C(N)=O)=CC=N2)CC1	REAL250004854951	0	34	-1.0	-67.33	305.04	-1.31	-68.64
CCC1(S(=O)(=O)[N-]C(=O)COC2(C)CCCC2)CC1	REAL250004854952	0	41	-1.0	-55.43	331.03	4.15	-51.28
CCC1(S(=O)(=O)[N-]C(=O)CCC2CC(F)(F)C2)CC1	REAL250004854953	0	37	-1.0	-49.03	320.40	4.49	-44.54
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(F)=N2)CC1	REAL250004854954	0	33	-1.0	-55.77	296.89	2.47	-53.30
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)CC1	REAL250004854955	0	36	-1.0	-52.75	299.46	2.33	-50.42
CCC1(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)CC1	REAL250004854956	0	40	-1.0	-51.08	330.55	4.95	-46.13
CCC1(S(=O)(=O)[N-]C(=O)C2CCOC(C)(C)C2)CC1	REAL250004854957	0	41	-1.0	-52.19	324.62	2.70	-49.49
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H](OC(F)F)C2)CC1	REAL250004854958	0	35	-1.0	-53.12	308.57	2.04	-51.08
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C(C)(C)C)CC1	REAL250004854959	0	40	-1.0	-49.55	318.71	4.47	-45.08
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C2CC2)CC1	REAL250004854960	0	41	-1.0	-54.23	328.85	5.33	-48.90
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC2OC)CC1	REAL250004854961	0	38	-1.0	-57.79	312.63	2.41	-55.38
CCC1(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)CC1	REAL250004854962	0	38	-1.0	-52.60	301.85	4.21	-48.39
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H](C(=O)OC)C2)CC1	REAL250004854963	0	37	-1.0	-57.08	318.17	3.34	-53.74
CCC1=NC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=CS1	REAL250004854964	0	33	-1.0	-57.95	303.41	2.08	-55.87
CCC1(S(=O)(=O)[N-]C(=O)C2CCC3CC3CC2)CC1	REAL250004854965	0	41	-1.0	-52.36	312.70	4.93	-47.43
CCC1(S(=O)(=O)[N-]C(=O)CC2CCC=CCC2)CC1	REAL250004854966	0	41	-1.0	-50.66	323.40	5.12	-45.54
CCC1(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)CC1	REAL250004854967	0	36	-1.0	-53.77	296.86	2.33	-51.44
CCC1(S(=O)(=O)[N-]C(=O)C2=CCCC(C)(C)C2)CC1	REAL250004854968	0	41	-1.0	-55.36	326.74	5.03	-50.33
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN=C2)CC1	REAL250004854969	0	34	-1.0	-53.65	302.24	3.21	-50.44
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)O2)CC1	REAL250004854970	0	35	-1.0	-56.16	310.11	4.13	-52.03
CCC1(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)CC1	REAL250004854971	0	37	-1.0	-51.21	305.77	4.11	-47.10
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)CC1	REAL250004854972	0	39	-1.0	-55.51	312.00	5.02	-50.49
CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC3CC2C)CC1	REAL250004854973	0	41	-1.0	-53.16	325.19	5.09	-48.07
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854974	0	40	-1.0	-54.23	329.28	5.87	-48.36
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C=CC2=O)CC1	REAL250004854975	0	34	-1.0	-71.88	299.14	3.30	-68.58
CCC1(S(=O)(=O)[N-]C(=O)CC2=NOC(C3CC3)=C2)CC1	REAL250004854976	0	37	-1.0	-58.62	323.91	4.17	-54.45
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)CC1	REAL250004854977	0	35	-1.0	-54.50	307.37	4.97	-49.53
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC(F)=C2)CC1	REAL250004854978	0	35	-1.0	-52.86	313.78	5.04	-47.82
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)CC1	REAL250004854979	0	41	-1.0	-52.24	317.06	4.93	-47.31
CCC1(S(=O)(=O)[N-]C(=O)CC2=CON=C2C)CC1	REAL250004854980	0	33	-1.0	-50.58	294.25	2.45	-48.13
CCC1(S(=O)(=O)[N-]C(=O)C2=CN3CCOCC3=C2)CC1	REAL250004854981	0	37	-1.0	-60.09	316.18	2.56	-57.53
CCC1(S(=O)(=O)[N-]C(=O)CC2(OC)CC2)CC1	REAL250004854982	0	35	-1.0	-52.41	296.37	1.68	-50.73
CCC1(S(=O)(=O)[N-]C(=O)CC2CCC3CC3C2)CC1	REAL250004854983	0	41	-1.0	-51.82	324.98	5.31	-46.51
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NS2)CC1	REAL250004854984	0	30	-1.0	-49.46	282.02	1.94	-47.52
CCC1(S(=O)(=O)[N-]C(=O)C2=C3C=CC=CN3C=N2)CC1	REAL250004854985	0	34	-1.0	-69.76	300.81	4.91	-64.85
CCOCCOCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854986	0	41	-1.0	-50.78	348.43	1.74	-49.04
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCCO2)CC1	REAL250004854987	0	39	-1.0	-56.90	325.30	3.10	-53.80
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CF)CC1	REAL250004854988	0	33	-1.0	-46.12	282.83	2.77	-43.35
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCNC(=O)C2)CC1	REAL250004854989	0	38	-1.0	-56.35	312.21	0.25	-56.10
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=CS2)CC1	REAL250004854990	0	34	-1.0	-51.11	309.30	4.24	-46.87
CCC1(S(=O)(=O)[N-]C(=O)C2CC=CCO2)CC1	REAL250004854991	0	33	-1.0	-55.24	283.43	2.38	-52.86
CCC1(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)CC1	REAL250004854992	0	34	-1.0	-49.45	291.97	3.63	-45.82
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3(F)F)C2)CC1	REAL250004854993	0	35	-1.0	-53.08	310.08	4.33	-48.75
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C2CC2)CC1	REAL250004854994	0	38	-1.0	-56.41	317.17	5.81	-50.60
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=NC=CS2)CC1	REAL250004854995	0	31	-1.0	-52.77	295.00	2.33	-50.44
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)C(C)=C2)CC1	REAL250004854996	0	38	-1.0	-55.33	323.74	3.86	-51.47
CCC1(S(=O)(=O)[N-]C(=O)C2=C(OC)SC=C2)CC1	REAL250004854997	0	32	-1.0	-61.17	295.35	3.03	-58.14
CCC1(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CCC3)CC1	REAL250004854998	0	35	-1.0	-51.14	306.16	4.32	-46.82
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004854999	0	37	-1.0	-50.85	314.58	4.24	-46.61
C#CCC1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CCCCO1	REAL250004855000	0	40	-1.0	-52.72	329.21	3.74	-48.98
CCC1(S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C)CC1	REAL250004855001	0	37	-1.0	-51.39	314.40	1.76	-49.63
CCC1(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])CC1	REAL250004855002	0	32	-1.0	-52.51	288.02	2.65	-49.86
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C(C)=N1	REAL250004855003	0	40	-1.0	-54.95	339.83	3.69	-51.26
CCCN1N=CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=C1C	REAL250004855004	0	40	-1.0	-53.66	338.37	3.60	-50.06
CCC1(S(=O)(=O)[N-]C(=O)COCC(F)(F)F)CC1	REAL250004855005	0	31	-1.0	-53.61	291.57	2.15	-51.46
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCCO2)CC1	REAL250004855006	0	41	-1.0	-58.20	326.32	3.50	-54.70
CCC(C(=O)[N-]S(=O)(=O)C1(CC)CC1)C(C)C	REAL250004855007	0	39	-1.0	-50.16	307.41	4.59	-45.57
CCC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2COC3)CC1	REAL250004855008	0	33	-1.0	-55.13	293.10	1.15	-53.98
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855009	0	38	-1.0	-54.93	321.47	5.67	-49.26
CCC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3(C)C)CC1	REAL250004855010	0	44	-1.0	-54.35	331.47	4.90	-49.45
CCC1(S(=O)(=O)[N-]C(=O)CN2C=C(C#N)C=N2)CC1	REAL250004855011	0	32	-1.0	-53.05	297.59	2.28	-50.77
CCC1(S(=O)(=O)[N-]C(=O)C=C(C)C(C)C)CC1	REAL250004855012	0	37	-1.0	-52.59	303.68	4.05	-48.54
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)CC1	REAL250004855013	0	33	-1.0	-49.24	293.82	2.66	-46.58
CCC1(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)CC1	REAL250004855014	0	36	-1.0	-53.85	301.28	2.39	-51.46
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=NC=C2)CC1	REAL250004855015	0	37	-1.0	-52.38	319.62	3.98	-48.40
CCC1=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C=C(C)O1	REAL250004855016	0	37	-1.0	-55.18	318.41	4.08	-51.10
CCC1=CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=C(C)O1	REAL250004855017	0	37	-1.0	-54.32	318.41	4.07	-50.25
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855018	0	39	-1.0	-58.50	320.78	3.99	-54.51
CCC1(S(=O)(=O)[N-]C(=O)C2(F)CCOC2C)CC1	REAL250004855019	0	35	-1.0	-48.56	292.54	1.47	-47.09
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=NN(C)C=C2)CC1	REAL250004855020	0	38	-1.0	-61.00	329.45	3.51	-57.49
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855021	0	45	-1.0	-50.68	349.87	5.22	-45.46
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=C(C)O1	REAL250004855022	0	40	-1.0	-53.85	339.90	4.86	-48.99
CCC1=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)OC=N1	REAL250004855023	0	33	-1.0	-52.32	290.86	-0.29	-52.61
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C3CCC3)OC=N2)CC1	REAL250004855024	0	37	-1.0	-57.91	317.23	1.12	-56.79
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)SC=N2)CC1	REAL250004855025	0	30	-1.0	-56.73	277.03	1.36	-55.37
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)CC1	REAL250004855026	0	40	-1.0	-54.58	318.96	3.96	-50.62
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)C=NN2C)CC1	REAL250004855027	0	40	-1.0	-52.18	330.66	4.11	-48.07
CCC1(S(=O)(=O)[N-]C(=O)C2=CSC3=NC=CN23)CC1	REAL250004855028	0	31	-1.0	-49.26	288.96	3.61	-45.65
CCC1(S(=O)(=O)[N-]C(=O)C(SC)C(C)C)CC1	REAL250004855029	0	37	-1.0	-49.54	315.09	3.81	-45.73
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C(N)=O)C=N2)CC1	REAL250004855030	0	33	-1.0	-49.14	301.93	-3.12	-52.26
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC(C)=C2)CC1	REAL250004855031	0	36	-1.0	-53.50	312.93	3.23	-50.27
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=C(F)C=C2)CC1	REAL250004855032	0	37	-1.0	-49.42	320.78	5.04	-44.38
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC3=NC=NN32)CC1	REAL250004855033	0	37	-1.0	-55.38	312.56	4.05	-51.33
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)CC1	REAL250004855034	0	37	-1.0	-53.39	303.65	3.94	-49.45
CCC1(S(=O)(=O)[N-]C(=O)C2(COC)CCCO2)CC1	REAL250004855035	0	39	-1.0	-55.91	325.36	0.97	-54.94
CCC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3(C)C)CC1	REAL250004855036	0	44	-1.0	-54.35	331.47	4.90	-49.45
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855037	0	35	-1.0	-60.97	301.39	3.02	-57.95
C#CC1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CCCC1	REAL250004855038	0	36	-1.0	-53.43	305.61	4.22	-49.21
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2=NN(C)C=C2)CC1	REAL250004855039	0	40	-1.0	-63.87	335.13	3.43	-60.44
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)CC1	REAL250004855040	0	35	-1.0	-55.62	303.16	3.42	-52.20
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(F)N=C2)CC1	REAL250004855041	0	34	-1.0	-51.01	308.66	3.15	-47.86
CCC1(S(=O)(=O)[N-]C(=O)C2(N3C=CN=N3)CC2)CC1	REAL250004855042	0	34	-1.0	-48.65	296.31	1.99	-46.66
CCC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)CC3)CC1	REAL250004855043	0	41	-1.0	-54.56	319.25	4.74	-49.82
CCC1(S(=O)(=O)[N-]C(=O)C2=CC3=NC=NN3C=C2)CC1	REAL250004855044	0	33	-1.0	-51.16	296.31	4.20	-46.96
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)CC1	REAL250004855045	0	39	-1.0	-52.66	307.50	2.48	-50.18
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855046	0	40	-1.0	-53.00	325.41	2.93	-50.07
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)CC1	REAL250004855047	0	34	-1.0	-51.86	297.70	1.98	-49.88
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CCF)CC1	REAL250004855048	0	34	-1.0	-48.59	298.37	2.96	-45.63
CCC1=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)N=CS1	REAL250004855049	0	33	-1.0	-57.18	298.51	2.13	-55.05
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C3SC=CN23)CC1	REAL250004855050	0	31	-1.0	-57.25	291.41	3.53	-53.72
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)CC1	REAL250004855051	0	33	-1.0	-52.33	282.09	2.09	-50.24
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=N1	REAL250004855052	0	37	-1.0	-61.86	320.94	3.08	-58.78
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855053	0	40	-1.0	-52.99	332.00	4.23	-48.76
CCC1(S(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F)CC1	REAL250004855054	0	33	-1.0	-44.78	290.87	3.05	-41.73
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855055	0	35	-1.0	-57.91	294.05	4.64	-53.27
CCC1(S(=O)(=O)[N-]C(=O)C2(CC(F)F)CCC2)CC1	REAL250004855056	0	37	-1.0	-45.89	306.15	4.05	-41.84
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)CC1	REAL250004855057	0	35	-1.0	-45.86	301.59	4.12	-41.74
CCC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(CCCC3)O2)CC1	REAL250004855058	0	38	-1.0	-57.11	320.22	4.38	-52.73
CCC1(S(=O)(=O)[N-]C(=O)CN2CCNC(=O)C2)CC1	REAL250004855059	0	37	-1.0	-57.45	308.83	-2.26	-59.71
CCC1(S(=O)(=O)[N-]C(=O)C2NC(=O)CC2C)CC1	REAL250004855060	0	35	-1.0	-51.64	296.62	-0.22	-51.86
CCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC23CCC3)CC1	REAL250004855061	0	36	-1.0	-48.44	314.28	4.35	-44.09
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCOC3)CC1	REAL250004855062	0	39	-1.0	-51.68	319.35	2.59	-49.09
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCCC3=N2)CC1	REAL250004855063	0	37	-1.0	-60.25	315.65	3.76	-56.49
CCC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2CCCC3)CC1	REAL250004855064	0	38	-1.0	-58.18	318.76	4.35	-53.83
CCC1(S(=O)(=O)[N-]C(=O)C2CC(CC)(CC)C2)CC1	REAL250004855065	0	43	-1.0	-53.03	336.90	5.06	-47.97
CCC1(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)CC1	REAL250004855066	0	29	-1.0	-52.00	267.75	0.64	-51.36
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(C)C)CC1	REAL250004855067	0	41	-1.0	-53.21	324.48	4.97	-48.24
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CC=N2)CC1	REAL250004855068	0	37	-1.0	-60.21	320.62	3.77	-56.44
CCC1(S(=O)(=O)[N-]C(=O)CCC=C(C)C)CC1	REAL250004855069	0	37	-1.0	-50.83	309.74	4.21	-46.62
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2OC)CC1	REAL250004855070	0	34	-1.0	-58.06	296.91	2.40	-55.66
CCC1(S(=O)(=O)[N-]C(=O)CCCOC(C)=O)CC1	REAL250004855071	0	36	-1.0	-52.28	315.95	3.23	-49.05
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(CCF)C=C2)CC1	REAL250004855072	0	34	-1.0	-59.44	306.03	2.47	-56.97
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)CC1	REAL250004855073	0	36	-1.0	-47.05	301.72	2.87	-44.18
CCC1(S(=O)(=O)[N-]C(=O)CC2=CN=C(C)S2)CC1	REAL250004855074	0	33	-1.0	-51.50	304.14	2.43	-49.07
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855075	0	42	-1.0	-50.81	328.16	4.76	-46.05
CCC1(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CC3)CC1	REAL250004855076	0	32	-1.0	-51.58	293.39	3.88	-47.70
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855077	0	36	-1.0	-46.37	321.69	0.07	-46.30
CCC1(S(=O)(=O)[N-]C(=O)C2=C(COC)C=CO2)CC1	REAL250004855078	0	35	-1.0	-53.92	308.94	1.50	-52.42
CCC1(S(=O)(=O)[N-]C(=O)C2CC3C=CCC(C3)C2)CC1	REAL250004855079	0	42	-1.0	-45.92	298.84	5.37	-40.55
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(OC)=C2)CC1	REAL250004855080	0	34	-1.0	-52.93	298.82	1.28	-51.65
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)CC1	REAL250004855081	0	33	-1.0	-50.88	288.58	-1.14	-52.02
CCC1(S(=O)(=O)[N-]C(=O)CCC2=NC(C)=CN2)CC1	REAL250004855082	0	37	-1.0	-53.23	320.14	2.54	-50.69
CCC1(S(=O)(=O)[N-]C(=O)COC2CCCOC2)CC1	REAL250004855083	0	39	-1.0	-53.05	324.99	1.98	-51.07
CCC1(S(=O)(=O)[N-]C(=O)CCC2=NN(C)C(C)=C2)CC1	REAL250004855084	0	40	-1.0	-56.20	341.14	3.42	-52.78
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(F)=C2)CC1	REAL250004855085	0	31	-1.0	-54.42	285.31	1.26	-53.16
CCC1(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(F)F)CC1	REAL250004855086	0	34	-1.0	-49.42	293.70	3.43	-45.99
CCC1(S(=O)(=O)[N-]C(=O)[C@]23CCC[C@H]2CC(=O)C3)CC1	REAL250004855087	0	40	-1.0	-48.43	324.25	3.94	-44.49
CCC1(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)CC1	REAL250004855088	0	34	-1.0	-50.24	297.30	3.85	-46.39
CCC1(S(=O)(=O)[N-]C(=O)C2=NC=C(Cl)C=N2)CC1	REAL250004855089	0	29	-1.0	-54.45	282.54	1.58	-52.87
CCC1(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)CC1	REAL250004855090	0	30	-1.0	-49.67	269.85	-1.93	-51.60
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)CC1	REAL250004855091	0	30	-1.0	-49.39	269.07	-2.00	-51.39
CCC1=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C=NN1CC	REAL250004855092	0	40	-1.0	-55.10	338.35	3.53	-51.57
CCC(CC(=O)[N-]S(=O)(=O)C1(CC)CC1)C1CC1	REAL250004855093	0	40	-1.0	-50.93	325.18	4.93	-46.00
CCC1(S(=O)(=O)[N-]C(=O)C(C)=CC2CC2)CC1	REAL250004855094	0	35	-1.0	-54.87	297.66	4.32	-50.55
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(=O)N3)C2)CC1	REAL250004855095	0	36	-1.0	-56.64	306.08	-0.44	-57.08
CCC1(S(=O)(=O)[N-]C(=O)C2CCC3=NN=NN3C2)CC1	REAL250004855096	0	36	-1.0	-44.63	306.72	1.42	-43.21
CCC1(S(=O)(=O)[N-]C(=O)CCOC2CC2)CC1	REAL250004855097	0	35	-1.0	-48.77	303.32	2.29	-46.48
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2COC)CC1	REAL250004855098	0	35	-1.0	-54.53	297.73	0.23	-54.30
CCC1(S(=O)(=O)[N-]C(=O)CN2N=NN=C2C2CC2)CC1	REAL250004855099	0	36	-1.0	-52.98	319.20	2.37	-50.61
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=N2)CC1	REAL250004855100	0	33	-1.0	-53.01	299.72	3.28	-49.73
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)CC1	REAL250004855101	0	33	-1.0	-49.78	294.93	-0.43	-50.21
CCC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C2CCC2)CC1	REAL250004855102	0	37	-1.0	-50.94	318.33	3.80	-47.14
CCC1(S(=O)(=O)[N-]C(=O)C(F)CC2CCCC2)CC1	REAL250004855103	0	40	-1.0	-50.60	327.37	4.83	-45.77
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCCO3)CC1	REAL250004855104	0	39	-1.0	-56.07	318.72	2.73	-53.34
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC3=CC=CC=C32)CC1	REAL250004855105	0	38	-1.0	-52.86	318.97	5.45	-47.41
CCC1(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)CC2)CC1	REAL250004855106	0	44	-1.0	-52.71	342.32	5.60	-47.11
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)CC1	REAL250004855107	0	34	-1.0	-49.56	287.08	3.11	-46.45
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)CC1	REAL250004855108	0	40	-1.0	-53.19	319.29	4.42	-48.77
CCC1=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C(C)=CO1	REAL250004855109	0	37	-1.0	-57.03	322.05	3.91	-53.12
CCC1(S(=O)(=O)[N-]C(=O)C23CCCC2CCC3)CC1	REAL250004855110	0	41	-1.0	-55.28	321.28	4.65	-50.63
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC(OC)=C2)CC1	REAL250004855111	0	37	-1.0	-51.64	323.24	1.13	-50.51
CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)CCOC)CC1	REAL250004855112	0	43	-1.0	-48.10	338.51	2.83	-45.27
CCSC(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855113	0	34	-1.0	-53.39	300.50	3.37	-50.02
CCC1(S(=O)(=O)[N-]C(=O)CC2COCCO2)CC1	REAL250004855114	0	36	-1.0	-54.72	301.64	1.29	-53.43
CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F)CC1	REAL250004855115	0	39	-1.0	-47.71	314.36	3.84	-43.87
CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)(CC)C2)CC1	REAL250004855116	0	40	-1.0	-53.02	321.71	4.50	-48.52
CCC1(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)CC1	REAL250004855117	0	33	-1.0	-49.20	287.06	3.04	-46.16
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC=C2C)CC1	REAL250004855118	0	36	-1.0	-50.90	307.21	3.24	-47.66
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC3=CC=NN32)CC1	REAL250004855119	0	38	-1.0	-56.35	317.30	3.35	-53.00
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCC3=C2)CC1	REAL250004855120	0	37	-1.0	-54.45	314.80	3.88	-50.57
CCC1(S(=O)(=O)[N-]C(=O)CC2OCCC2(C)C)CC1	REAL250004855121	0	41	-1.0	-57.00	326.84	3.30	-53.70
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C(C)=N1	REAL250004855122	0	38	-1.0	-47.24	323.93	2.95	-44.29
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC(C)=N2)CC1	REAL250004855123	0	35	-1.0	-54.42	309.34	2.10	-52.32
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)SN=C2)CC1	REAL250004855124	0	30	-1.0	-47.49	277.43	2.17	-45.32
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC=N2)CC1	REAL250004855125	0	33	-1.0	-54.46	299.59	1.62	-52.84
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(F)C(F)=C2)CC1	REAL250004855126	0	30	-1.0	-42.77	281.97	1.99	-40.78
CCC1(S(=O)(=O)[N-]C(=O)C(OC)C(=O)OC)CC1	REAL250004855127	0	34	-1.0	-53.78	304.84	2.02	-51.76
CCC1(S(=O)(=O)[N-]C(=O)[C@@]2(C)C[C@H]2C(=O)OC)CC1	REAL250004855128	0	37	-1.0	-62.01	322.29	3.37	-58.64
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC3=CC=CC=C32)CC1	REAL250004855129	0	38	-1.0	-53.24	318.69	5.45	-47.79
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(CC#N)C=C2)CC1	REAL250004855130	0	32	-1.0	-68.71	298.87	2.05	-66.66
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCOC3=C2)CC1	REAL250004855131	0	36	-1.0	-58.87	310.11	3.66	-55.21
CCC1(S(=O)(=O)[N-]C(=O)CC2C[C@@H]3COC[C@H]23)CC1	REAL250004855132	0	39	-1.0	-51.09	314.76	2.68	-48.41
CCC1(S(=O)(=O)[N-]C(=O)CN2N=NC(C3CC3)=N2)CC1	REAL250004855133	0	36	-1.0	-54.08	320.06	1.95	-52.13
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=N1	REAL250004855134	0	33	-1.0	-65.27	294.44	2.94	-62.33
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC#N)CC1	REAL250004855135	0	32	-1.0	-52.17	291.74	2.43	-49.74
CCC1(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)CC1	REAL250004855136	0	36	-1.0	-50.27	304.09	3.57	-46.70
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855137	0	31	-1.0	-48.70	288.75	3.33	-45.37
CCC1(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)CC1	REAL250004855138	0	40	-1.0	-51.98	321.56	4.73	-47.25
CCC1(S(=O)(=O)[N-]C(=O)CCCC2CCC2)CC1	REAL250004855139	0	40	-1.0	-50.80	328.65	5.11	-45.69
CCC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)CC1	REAL250004855140	0	40	0.0	-42.00	311.56	3.89	-38.11
CCC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)CC1	REAL250004855140	1	40	0.0	-54.70	318.54	3.79	-50.91
CCC1(S(=O)(=O)[N-]C(=O)C(C)CN2C=CN=C2)CC1	REAL250004855141	0	37	-1.0	-46.73	316.12	4.52	-42.21
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C3OC=CC3=C2)CC1	REAL250004855142	0	33	-1.0	-53.14	296.59	1.07	-52.07
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855143	0	40	-1.0	-48.59	319.78	4.37	-44.22
CCC(CC(=O)[N-]S(=O)(=O)C1(CC)CC1)OC	REAL250004855144	0	37	-1.0	-52.03	304.94	2.70	-49.33
CCC(CC(=O)[N-]S(=O)(=O)C1(CC)CC1)C1CCC1	REAL250004855145	0	43	-1.0	-51.48	337.20	5.31	-46.17
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN=C2C)CC1	REAL250004855146	0	37	-1.0	-53.52	320.08	3.71	-49.81
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=C2C)CC1	REAL250004855147	0	37	-1.0	-52.29	320.22	3.76	-48.53
CCC1(S(=O)(=O)[N-]C(=O)C(C)=CC2=CC=CS2)CC1	REAL250004855148	0	35	-1.0	-53.60	308.30	4.53	-49.07
CCC1(S(=O)(=O)[N-]C(=O)C2CC3CCC(C3)C2)CC1	REAL250004855149	0	41	-1.0	-53.30	317.04	4.79	-48.51
CCC1(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)CC1	REAL250004855150	0	36	-1.0	-45.85	302.97	2.83	-43.02
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)CC1	REAL250004855151	0	37	-1.0	-53.41	309.81	4.25	-49.16
CCCC1=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)OC=N1	REAL250004855152	0	36	-1.0	-52.70	312.37	0.49	-52.21
CCC1(S(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2C)CC1	REAL250004855153	0	36	-1.0	-58.27	307.96	3.11	-55.16
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H](N3C=CN=N3)C2)CC1	REAL250004855154	0	37	-1.0	-55.40	315.56	2.09	-53.31
CCC1(S(=O)(=O)[N-]C(=O)C2=C3C=CNC3=CN=C2)CC1	REAL250004855155	0	34	-1.0	-62.09	298.06	1.99	-60.10
CCC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)CC1	REAL250004855156	0	36	-1.0	-50.32	302.86	1.81	-48.51
CCC1(S(=O)(=O)[N-]C(=O)C23CC(CO2)CCC3)CC1	REAL250004855157	0	39	-1.0	-55.35	308.92	2.52	-52.83
CCC1(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)CC1	REAL250004855158	0	33	-1.0	-54.75	280.79	1.34	-53.41
CCC1(S(=O)(=O)[N-]C(=O)CC2CCCC(C#N)C2)CC1	REAL250004855159	0	41	-1.0	-49.58	337.43	4.99	-44.59
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)CC1	REAL250004855160	0	35	-1.0	-51.59	291.43	3.91	-47.68
CCC1(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)CC1	REAL250004855161	0	33	-1.0	-51.07	288.06	2.62	-48.45
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=CN=NN32)CC1	REAL250004855162	0	33	-1.0	-60.67	294.35	2.45	-58.22
C#CCC1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CCCC1	REAL250004855163	0	39	-1.0	-53.19	321.25	5.64	-47.55
CCC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCCO2)CC1	REAL250004855164	0	35	-1.0	-49.25	303.68	1.85	-47.40
CCC1(S(=O)(=O)[N-]C(=O)C2(N3C=NC=N3)CC2)CC1	REAL250004855165	0	34	-1.0	-46.85	297.90	4.82	-42.03
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=NC=CC=C2C)CC1	REAL250004855166	0	37	-1.0	-57.11	322.38	4.00	-53.11
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855167	0	34	-1.0	-53.95	302.84	4.03	-49.92
CCC1(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)CC1	REAL250004855168	0	40	-1.0	-53.30	324.59	4.62	-48.68
CCC1(S(=O)(=O)[N-]C(=O)C2=NNC(=O)C(C)=C2)CC1	REAL250004855169	0	33	-1.0	-46.69	294.78	-0.16	-46.85
CCC1(S(=O)(=O)[N-]C(=O)C2=C3C=CC=CN3N=N2)CC1	REAL250004855170	0	33	-1.0	-64.61	296.22	2.02	-62.59
CCC1(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)CC1	REAL250004855171	0	32	-1.0	-49.52	287.07	2.47	-47.05
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)CC1	REAL250004855172	0	34	-1.0	-43.59	294.87	2.88	-40.71
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)CC1	REAL250004855173	0	35	-1.0	-54.50	307.37	4.97	-49.53
CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)OC)CC2C)CC1	REAL250004855174	0	37	-1.0	-51.51	318.43	3.56	-47.95
CCC1(S(=O)(=O)[N-]C(=O)C2=CSC3=CN=CN32)CC1	REAL250004855175	0	31	-1.0	-47.60	288.89	4.19	-43.41
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)N=C2C)CC1	REAL250004855176	0	34	-1.0	-45.41	306.03	2.90	-42.51
CCC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CC=C3C2)CC1	REAL250004855177	0	36	-1.0	-55.51	313.23	5.49	-50.02
CCC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)CC1	REAL250004855178	0	36	-1.0	-54.54	302.56	1.87	-52.67
CCC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCCO2)CC1	REAL250004855179	0	39	-1.0	-55.34	318.43	3.23	-52.11
CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)CC1	REAL250004855180	0	34	-1.0	-48.57	291.58	3.45	-45.12
CCSCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855181	0	31	-1.0	-52.08	281.95	2.80	-49.28
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CN(C)C2=O)CC1	REAL250004855182	0	33	-1.0	-67.12	292.43	2.64	-64.48
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855183	0	43	-1.0	-50.71	342.48	5.29	-45.42
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)CC1	REAL250004855184	0	35	-1.0	-56.14	293.93	2.59	-53.55
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C3N=CC=CN23)CC1	REAL250004855185	0	33	-1.0	-59.93	294.59	5.02	-54.91
CCC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3C)CC1	REAL250004855186	0	39	-1.0	-51.13	321.40	2.28	-48.85
CCC1(S(=O)(=O)[N-]C(=O)C23COC(C=CC2)C3)CC1	REAL250004855187	0	37	-1.0	-50.84	304.47	2.34	-48.50
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C3CCC3)ON=C2)CC1	REAL250004855188	0	37	-1.0	-49.22	317.76	4.08	-45.14
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=C1	REAL250004855189	0	33	-1.0	-57.53	301.53	5.00	-52.53
CCC1(S(=O)(=O)[N-]C(=O)[C@H](C)C2=CC=C(F)C=C2)CC1	REAL250004855190	0	37	-1.0	-49.12	319.98	4.97	-44.15
CCC1(S(=O)(=O)[N-]C(=O)C23COC(C2)CCC3)CC1	REAL250004855191	0	39	-1.0	-51.46	307.98	2.34	-49.12
CCC1(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)CC1	REAL250004855192	0	36	-1.0	-55.22	296.95	1.94	-53.28
CCC1(S(=O)(=O)[N-]C(=O)C23CCC(C)(C2)OC3)CC1	REAL250004855193	0	39	-1.0	-51.56	319.12	2.50	-49.06
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)CC1	REAL250004855194	0	35	-1.0	-52.62	301.95	4.17	-48.45
CCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)CC1	REAL250004855195	0	35	-1.0	-47.71	301.97	3.56	-44.15
CCC1(S(=O)(=O)[N-]C(=O)[C@H](C)C2=CC=CC(C)=C2)CC1	REAL250004855197	0	40	-1.0	-52.80	334.99	5.58	-47.22
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(OC)C=C2C)CC1	REAL250004855198	0	37	-1.0	-48.76	316.96	1.16	-47.60
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)CC1	REAL250004855199	0	38	-1.0	-51.54	309.28	4.63	-46.91
CCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC3C=CC2C3)CC1	REAL250004855200	0	37	-1.0	-49.09	313.09	4.12	-44.97
CCC1(S(=O)(=O)[N-]C(=O)C=CCOCCOC)CC1	REAL250004855201	0	39	-1.0	-56.95	339.84	1.36	-55.59
CCC1(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)CC1	REAL250004855202	0	38	-1.0	-51.63	311.21	4.45	-47.18
CC[C@H](CC(=O)[N-]S(=O)(=O)C1(CC)CC1)C(C)C	REAL250004855203	0	42	-1.0	-51.12	324.16	4.41	-46.71
CCC1(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CS2)CC1	REAL250004855204	0	34	-1.0	-51.37	306.82	4.15	-47.22
CCC1(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)CC1	REAL250004855205	0	35	-1.0	-52.03	290.25	4.09	-47.94
CCC(C(=O)[N-]S(=O)(=O)C1(CC)CC1)N1C=NC=N1	REAL250004855206	0	36	-1.0	-45.48	307.96	4.24	-41.24
CCC1(S(=O)(=O)[N-]C(=O)CN2N=C(C)C(C)=C2C)CC1	REAL250004855207	0	40	-1.0	-57.17	337.85	3.44	-53.73
C#CCC1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CCOC1	REAL250004855208	0	37	-1.0	-49.85	309.43	3.19	-46.66
CCC1(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)CC1	REAL250004855209	0	36	-1.0	-55.24	307.59	2.35	-52.89
CCC=CC=CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855210	0	35	-1.0	-53.34	307.27	4.29	-49.05
CCC1(S(=O)(=O)[N-]C(=O)C2=CN3N=CC=C3C=C2)CC1	REAL250004855211	0	34	-1.0	-53.64	301.42	3.58	-50.06
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC3=NN=CN32)CC1	REAL250004855212	0	37	-1.0	-52.49	310.08	4.55	-47.94
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855213	0	38	-1.0	-51.50	316.03	2.51	-48.99
CCC1(S(=O)(=O)[N-]C(=O)CC2CC=CC2)CC1	REAL250004855214	0	35	-1.0	-51.72	292.14	3.92	-47.80
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=C2CCC3)CC1	REAL250004855215	0	37	-1.0	-53.72	312.11	3.83	-49.89
CCC1(S(=O)(=O)[N-]C(=O)C(OC)C2=CC=CN=C2)CC1	REAL250004855216	0	37	-1.0	-56.58	324.68	2.70	-53.88
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC(=O)N2)CC1	REAL250004855217	0	37	-1.0	-51.50	323.47	2.05	-49.45
CCC1(S(=O)(=O)[N-]C(=O)C2CCOC(=O)CC2)CC1	REAL250004855218	0	37	-1.0	-53.11	307.05	3.12	-49.99
CCC1(S(=O)(=O)[N-]C(=O)CCCCCF)CC1	REAL250004855219	0	36	-1.0	-51.59	308.51	3.94	-47.65
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=C1C	REAL250004855220	0	36	-1.0	-56.84	311.82	1.17	-55.67
CCC1(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)CC1	REAL250004855221	0	31	-1.0	-50.81	276.46	0.77	-50.04
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)C(C)=C2)CC1	REAL250004855222	0	37	-1.0	-49.29	320.08	3.23	-46.06
CCC1(S(=O)(=O)[N-]C(=O)CN2N=NN=C2C)CC1	REAL250004855223	0	32	-1.0	-52.58	286.96	0.82	-51.76
CCC1(S(=O)(=O)[N-]C(=O)CC2CC(C(F)F)C2)CC1	REAL250004855224	0	37	-1.0	-50.74	319.16	4.44	-46.30
CCC1(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)CC1	REAL250004855225	0	33	-1.0	-51.76	291.81	0.78	-50.98
CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)CC1	REAL250004855226	0	32	-1.0	-56.66	282.47	3.48	-53.18
CCC1(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)CC1	REAL250004855227	0	29	-1.0	-54.41	272.18	1.16	-53.25
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC2CC2)CC1	REAL250004855228	0	38	-1.0	-51.01	311.32	4.18	-46.83
CCC1(S(=O)(=O)[N-]C(=O)C2CCOCC2(C)C)CC1	REAL250004855229	0	41	-1.0	-49.44	317.47	2.49	-46.95
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=NN=CN32)CC1	REAL250004855230	0	33	-1.0	-50.60	290.01	5.11	-45.49
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)CO2)CC1	REAL250004855231	0	35	-1.0	-54.02	303.78	2.92	-51.10
CCC1(S(=O)(=O)[N-]C(=O)CN2N=NC(C)=N2)CC1	REAL250004855232	0	32	-1.0	-53.42	289.74	0.51	-52.91
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C=COC3=C2)CC1	REAL250004855233	0	34	-1.0	-57.55	301.46	4.14	-53.41
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)NC2=O)CC1	REAL250004855234	0	37	-1.0	-69.04	316.36	2.18	-66.86
CCN1N=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C=C1C	REAL250004855235	0	37	-1.0	-63.01	320.10	2.84	-60.17
CCC1(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)CC1	REAL250004855236	0	38	-1.0	-52.05	309.30	4.76	-47.29
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855237	0	38	-1.0	-56.72	317.25	5.34	-51.38
CCC1(S(=O)(=O)[N-]C(=O)C2=CCCOC2)CC1	REAL250004855238	0	33	-1.0	-53.10	282.14	1.67	-51.43
CCC1(S(=O)(=O)[N-]C(=O)C2=CN3N=NC=C3C=C2)CC1	REAL250004855239	0	33	-1.0	-51.89	296.11	2.29	-49.60
CCC1(S(=O)(=O)[N-]C(=O)CCNC2=CN=CN=C2)CC1	REAL250004855240	0	37	-1.0	-49.30	322.34	1.45	-47.85
CCC1(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)C2)CC1	REAL250004855241	0	41	-1.0	-52.76	333.70	5.31	-47.45
CCC1(S(=O)(=O)[N-]C(=O)C2CCC3=CC=NN3C2)CC1	REAL250004855242	0	38	-1.0	-50.42	318.83	2.80	-47.62
CCC1(S(=O)(=O)[N-]C(=O)COC2=CN(C)N=C2)CC1	REAL250004855243	0	35	-1.0	-55.17	311.15	2.03	-53.14
C=CC1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CCC1	REAL250004855244	0	35	-1.0	-52.50	293.87	3.71	-48.79
CCC1(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)CC1	REAL250004855245	0	36	-1.0	-51.16	296.81	1.79	-49.37
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C(C)C)CC1	REAL250004855246	0	43	-1.0	-52.91	334.02	4.94	-47.97
CCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)CC1	REAL250004855247	0	35	-1.0	-54.43	296.04	4.08	-50.35
CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=C2)CC1	REAL250004855248	0	34	-1.0	-52.04	302.40	3.24	-48.80
CCC1(S(=O)(=O)[N-]C(=O)C2CC(=O)CC23CCC3)CC1	REAL250004855249	0	40	-1.0	-49.35	327.48	3.83	-45.52
CCC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CN=C3C2)CC1	REAL250004855250	0	37	-1.0	-52.34	314.59	3.74	-48.60
CCC1(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)CC1	REAL250004855251	0	29	-1.0	-51.79	266.02	1.80	-49.99
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2CCOC2)CC1	REAL250004855252	0	38	-1.0	-50.34	310.76	2.09	-48.25
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)CC1	REAL250004855253	0	35	-1.0	-52.95	285.40	3.81	-49.14
CCC1(S(=O)(=O)[N-]C(=O)C2COC3COCC32)CC1	REAL250004855254	0	37	-1.0	-51.57	298.76	0.12	-51.45
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)CC1	REAL250004855255	0	33	-1.0	-58.90	291.61	2.58	-56.32
CCC1(S(=O)(=O)[N-]C(=O)CC2OCCC2C)CC1	REAL250004855256	0	38	-1.0	-56.66	307.10	2.78	-53.88
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(C)=C2)CC1	REAL250004855257	0	34	-1.0	-62.88	298.29	1.98	-60.90
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1(CC)CC1)C2	REAL250004855258	0	39	-1.0	-52.00	326.51	5.14	-46.86
CCC1(S(=O)(=O)[N-]C(=O)C2CCC3C2C3(F)F)CC1	REAL250004855259	0	35	-1.0	-50.42	301.85	4.14	-46.28
CCC1(S(=O)(=O)[N-]C(=O)CC23CCC(CC2)C3)CC1	REAL250004855260	0	41	-1.0	-52.24	319.99	4.90	-47.34
CCCOCCCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855261	0	40	-1.0	-52.16	335.95	3.08	-49.08
CCC1(S(=O)(=O)[N-]C(=O)C2=CN3C=NN=C3C=N2)CC1	REAL250004855262	0	32	-1.0	-49.92	291.05	3.16	-46.76
CCC1(S(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C)CC1	REAL250004855263	0	45	-1.0	-50.63	340.91	4.94	-45.69
CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](OC)C3)CC1	REAL250004855264	0	36	-1.0	-58.25	309.02	2.37	-55.88
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)OC2)CC1	REAL250004855265	0	41	-1.0	-50.73	325.29	2.57	-48.16
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC2C(F)(F)F)CC1	REAL250004855266	0	34	-1.0	-53.41	297.32	3.90	-49.51
CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC23CCC3)CC1	REAL250004855267	0	44	-1.0	-53.40	334.48	5.63	-47.77
CCC1(S(=O)(=O)[N-]C(=O)C23CCCC2C3(F)F)CC1	REAL250004855268	0	35	-1.0	-53.08	304.22	4.16	-48.92
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CO2)CC1	REAL250004855269	0	35	-1.0	-57.86	304.38	3.81	-54.05
CCC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)CC1	REAL250004855270	0	38	-1.0	-51.52	303.56	3.07	-48.45
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(OC)=N2)CC1	REAL250004855271	0	37	-1.0	-57.78	323.07	1.44	-56.34
CCC1(S(=O)(=O)[N-]C(=O)C2C3C4CC2C(=O)C43)CC1	REAL250004855272	0	35	-1.0	-48.13	297.79	3.27	-44.86
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN3N=NC=C23)CC1	REAL250004855273	0	33	-1.0	-53.21	293.08	2.56	-50.65
CCC1(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)CC1	REAL250004855274	0	38	-1.0	-51.81	317.71	4.93	-46.88
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=NN2C)CC1	REAL250004855275	0	37	-1.0	-53.19	319.64	2.56	-50.63
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250004855276	0	42	-1.0	-51.74	332.97	4.69	-47.05
CCC1(S(=O)(=O)[N-]C(=O)C23CCC(F)(CC2)C3)CC1	REAL250004855277	0	38	-1.0	-51.43	312.04	4.27	-47.16
CCC1(S(=O)(=O)[N-]C(=O)C2CC23CC(C)(C)C3)CC1	REAL250004855278	0	41	-1.0	-53.78	332.99	5.18	-48.60
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC23CCC3)CC1	REAL250004855279	0	41	-1.0	-54.68	323.28	4.97	-49.71
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)CC1	REAL250004855280	0	28	-1.0	-50.88	258.32	2.38	-48.50
CCC1(S(=O)(=O)[N-]C(=O)C2CC3=NN=C(C)N3C2)CC1	REAL250004855281	0	37	-1.0	-48.73	315.76	3.80	-44.93
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)CC1	REAL250004855282	0	28	-1.0	-50.81	259.43	2.44	-48.37
CCC1(S(=O)(=O)[N-]C(=O)CC23CC(C)(C2)OC3)CC1	REAL250004855283	0	39	-1.0	-52.78	319.32	2.56	-50.22
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C3C=CC=CN23)CC1	REAL250004855284	0	34	-1.0	-60.59	298.54	4.43	-56.16
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCCCC[C@H]23)CC1	REAL250004855285	0	44	-1.0	-54.17	333.17	5.37	-48.80
CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)CC1	REAL250004855286	0	35	-1.0	-55.02	297.35	4.12	-50.90
CCC1(S(=O)(=O)[N-]C(=O)CCC23CCC(CC2)C3)CC1	REAL250004855287	0	44	-1.0	-51.11	342.99	5.68	-45.43
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)C(C#N)=C2)CC1	REAL250004855288	0	34	-1.0	-47.16	309.46	2.87	-44.29
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)CC1	REAL250004855289	0	31	-1.0	-58.22	275.69	2.40	-55.82
CCC1(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)CC1	REAL250004855290	0	34	-1.0	-50.22	286.92	3.46	-46.76
CCC1(S(=O)(=O)[N-]C(=O)C(F)C2CCOC2)CC1	REAL250004855291	0	35	-1.0	-50.20	295.93	1.59	-48.61
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(CC)O2)CC1	REAL250004855292	0	41	-1.0	-57.40	331.96	3.81	-53.59
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)CO2)CC1	REAL250004855293	0	39	-1.0	-56.40	320.75	3.72	-52.68
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(F)C3)C2)CC1	REAL250004855294	0	38	-1.0	-51.51	318.29	4.65	-46.86
CCC1(S(=O)(=O)[N-]C(=O)C2=CC3=CN=NN3C=C2)CC1	REAL250004855295	0	33	-1.0	-48.74	295.70	2.36	-46.38
CCC1(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)CC1	REAL250004855296	0	33	-1.0	-50.79	281.72	1.04	-49.75
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CCF)C=C2)CC1	REAL250004855297	0	37	-1.0	-54.82	324.52	5.46	-49.36
CCC1(S(=O)(=O)[N-]C(=O)C2CC3=CSC=C3C2)CC1	REAL250004855298	0	35	-1.0	-50.16	309.13	4.40	-45.76
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(OC)=CN=N2)CC1	REAL250004855299	0	33	-1.0	-55.02	294.93	0.08	-54.94
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)(F)F)CC1	REAL250004855300	0	34	-1.0	-50.91	301.42	3.81	-47.10
CCC1(S(=O)(=O)[N-]C(=O)C2CNC(=O)CC2C)CC1	REAL250004855301	0	38	-1.0	-48.21	313.81	0.21	-48.00
CCC1(S(=O)(=O)[N-]C(=O)C2(F)C(C)(C)C2(C)C)CC1	REAL250004855302	0	40	-1.0	-51.99	320.71	4.14	-47.85
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)CC1	REAL250004855303	0	35	-1.0	-51.56	286.82	1.36	-50.20
CCC1(S(=O)(=O)[N-]C(=O)CC2COC(C)(C)C2)CC1	REAL250004855304	0	41	-1.0	-51.51	332.90	3.02	-48.49
CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC(=O)C2)CC1	REAL250004855305	0	39	-1.0	-51.79	316.31	3.60	-48.19
CCC1(S(=O)(=O)[N-]C(=O)C2CC(C#N)(OC)C2)CC1	REAL250004855306	0	36	-1.0	-49.35	315.08	1.83	-47.52
CCC1(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)O2)CC1	REAL250004855307	0	39	-1.0	-57.45	320.88	3.84	-53.61
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)CC2)CC1	REAL250004855308	0	43	-1.0	-51.88	329.58	5.01	-46.87
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCC3=C2)CC1	REAL250004855309	0	35	-1.0	-58.50	301.95	5.16	-53.34
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)CC1	REAL250004855310	0	31	-1.0	-57.15	271.10	3.09	-54.06
CCC1(S(=O)(=O)[N-]C(=O)C2=NC3=NC=CN3C=C2)CC1	REAL250004855311	0	33	-1.0	-60.73	296.67	4.80	-55.93
CCC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)C(C)=NN2)CC1	REAL250004855312	0	31	-1.0	-47.87	292.24	1.18	-46.69
CCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)CC1	REAL250004855313	0	31	-1.0	-43.26	285.00	1.93	-41.33
CCC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OCC3)CC1	REAL250004855314	0	39	-1.0	-51.79	316.02	2.60	-49.19
CCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)CC1	REAL250004855315	0	37	-1.0	-52.19	313.44	3.55	-48.64
CCC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)CC1	REAL250004855316	0	36	-1.0	-54.15	303.72	3.18	-50.97
CCC1(S(=O)(=O)[N-]C(=O)C2CC(C3CCC3)C2)CC1	REAL250004855317	0	41	-1.0	-52.57	333.21	5.40	-47.17
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC3(CCC3)C2)CC1	REAL250004855318	0	44	-1.0	-54.12	342.94	5.59	-48.53
CCC1(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)CC1	REAL250004855319	0	38	-1.0	-52.02	307.68	4.35	-47.67
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2COC3)CC1	REAL250004855320	0	36	-1.0	-56.39	307.74	3.07	-53.32
CCC1(S(=O)(=O)[N-]C(=O)C2CCSC(C)C2)CC1	REAL250004855321	0	38	-1.0	-49.50	318.48	4.39	-45.11
CCC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)CC1	REAL250004855322	0	38	-1.0	-55.36	309.68	4.58	-50.78
CCC1(S(=O)(=O)[N-]C(=O)C2(C3=CC=NC=C3)CC2)CC1	REAL250004855323	0	37	-1.0	-51.92	306.17	4.66	-47.26
CCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)CC1	REAL250004855324	0	36	-1.0	-50.49	302.93	3.57	-46.92
CCC1(S(=O)(=O)[N-]C(=O)CCC2CC(OC)C2)CC1	REAL250004855325	0	41	-1.0	-52.83	340.62	3.28	-49.55
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=NO1	REAL250004855326	0	36	-1.0	-56.38	312.89	3.19	-53.19
CCC1(S(=O)(=O)[N-]C(=O)C2(F)CC3(CCC3)C2)CC1	REAL250004855327	0	38	-1.0	-51.39	318.97	4.57	-46.82
CCC1(S(=O)(=O)[N-]C(=O)C2=NNC=C2C2CCC2)CC1	REAL250004855328	0	38	-1.0	-51.20	320.00	2.73	-48.47
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C3CCC3)C=NN2)CC1	REAL250004855328	1	38	-1.0	-51.20	320.00	2.73	-48.47
CCC1(S(=O)(=O)[N-]C(=O)[C@]23COC[C@H]2C3(F)F)CC1	REAL250004855329	0	33	-1.0	-50.64	294.58	1.52	-49.12
CCC1(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)CC1	REAL250004855330	0	30	-1.0	-55.77	271.32	3.27	-52.50
CCC1(S(=O)(=O)[N-]C(=O)CC(C)(O)COC)CC1	REAL250004855331	0	38	-1.0	-54.03	316.71	-0.18	-54.21
CCC1=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C=CS1	REAL250004855332	0	34	-1.0	-53.64	303.85	4.15	-49.49
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)CC1	REAL250004855333	0	40	0.0	-57.32	322.05	3.84	-53.48
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=NN1C	REAL250004855334	0	40	-1.0	-61.90	341.00	3.47	-58.43
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)=C1	REAL250004855335	0	40	-1.0	-51.75	336.52	4.09	-47.66
CCC1(S(=O)(=O)[N-]C(=O)C2=NOC(C3CC3)=C2C)CC1	REAL250004855336	0	37	-1.0	-56.87	323.07	3.81	-53.06
CCC1(S(=O)(=O)[N-]C(=O)C(F)C2CCOCC2)CC1	REAL250004855337	0	38	-1.0	-49.48	312.39	2.31	-47.17
CCC1(S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F)CC1	REAL250004855338	0	36	-1.0	-51.11	301.06	3.27	-47.84
CCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC3CC3C2)CC1	REAL250004855339	0	36	-1.0	-47.98	309.27	4.12	-43.86
CCC1(S(=O)(=O)[N-]C(=O)C2CC(=O)NC2(C)C)CC1	REAL250004855340	0	38	-1.0	-48.38	315.90	0.04	-48.34
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)CC1	REAL250004855341	0	36	-1.0	-52.06	304.26	0.39	-51.67
CCC1(S(=O)(=O)[N-]C(=O)CC2CC(C)OC2C)CC1	REAL250004855342	0	41	-1.0	-48.87	333.22	3.00	-45.87
CCC1(S(=O)(=O)[N-]C(=O)C2=COC(Cl)=C2)CC1	REAL250004855343	0	28	-1.0	-50.10	274.07	2.32	-47.78
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(F)S2)CC1	REAL250004855344	0	31	-1.0	-47.80	288.77	3.48	-44.32
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H](C(F)F)C2(C)C)CC1	REAL250004855345	0	37	-1.0	-48.36	310.13	3.89	-44.47
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=CC=N2)CC1	REAL250004855346	0	37	-1.0	-58.70	319.57	4.00	-54.70
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(OC)N=C2C)CC1	REAL250004855347	0	36	-1.0	-46.22	312.73	-0.93	-47.15
CCC1(S(=O)(=O)[N-]C(=O)C(C)CC2=CC=NC=C2)CC1	REAL250004855348	0	39	-1.0	-49.96	330.17	3.96	-46.00
CCC1(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)CC1	REAL250004855349	0	36	-1.0	-54.91	294.92	4.18	-50.73
CCC1(S(=O)(=O)[N-]C(=O)C2CC(N3C=CN=C3)C2)CC1	REAL250004855350	0	38	-1.0	-54.79	322.12	4.71	-50.08
CCC1(S(=O)(=O)[N-]C(=O)C2CCCN3C=NN=C23)CC1	REAL250004855351	0	37	-1.0	-61.18	311.35	4.60	-56.58
CCC1(S(=O)(=O)[N-]C(=O)C=CC2CCC2)CC1	REAL250004855352	0	35	-1.0	-53.62	299.42	4.20	-49.42
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(C)=C2)CC1	REAL250004855353	0	35	-1.0	-63.25	303.48	3.83	-59.42
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C(F)=C1	REAL250004855354	0	37	-1.0	-59.36	321.72	5.29	-54.07
CCC1(S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C)CC1	REAL250004855355	0	40	0.0	-66.62	339.90	4.14	-62.48
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C1	REAL250004855356	0	43	0.0	-42.09	328.80	4.55	-37.54
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(CC)CC2)C1	REAL250004855356	1	43	0.0	-42.09	328.80	4.55	-37.54
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)CC1	REAL250004855357	0	38	-1.0	-53.92	324.56	5.74	-48.18
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)CC1	REAL250004855358	0	30	-1.0	-52.62	273.40	-0.85	-53.47
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H](N3C=NN=C3)C2)CC1	REAL250004855359	0	37	-1.0	-51.98	313.66	5.27	-46.71
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=CC=CN=C1	REAL250004855360	0	37	-1.0	-53.69	297.82	3.35	-50.34
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=CC=CO1	REAL250004855361	0	35	-1.0	-55.76	284.68	3.10	-52.66
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CC1	REAL250004855362	0	35	-1.0	-52.88	275.14	3.59	-49.29
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=CC=CC=C1	REAL250004855363	0	38	-1.0	-57.01	302.26	5.21	-51.80
CC(C)CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855364	0	40	-1.0	-50.76	302.85	4.12	-46.64
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CCCCC1	REAL250004855365	0	44	-1.0	-53.10	326.80	5.35	-47.75
CCCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855366	0	43	-1.0	-51.25	329.12	5.11	-46.14
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=CSC=C1	REAL250004855367	0	35	-1.0	-56.19	294.01	3.99	-52.20
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)C=CO1	REAL250004855368	0	38	-1.0	-55.41	303.58	3.77	-51.64
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855369	0	42	-1.0	-53.92	321.04	5.23	-48.69
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=COC=C1	REAL250004855370	0	35	-1.0	-57.06	285.58	3.01	-54.05
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CCC1	REAL250004855371	0	38	-1.0	-53.21	291.94	4.00	-49.21
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CCCC1	REAL250004855372	0	41	-1.0	-52.90	307.68	4.68	-48.22
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=CC=CS1	REAL250004855373	0	35	-1.0	-55.35	294.03	4.04	-51.31
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855374	0	43	-1.0	-49.38	317.82	4.58	-44.80
CCOCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855375	0	38	-1.0	-54.06	299.20	3.01	-51.05
CC(C)=CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855376	0	38	-1.0	-53.44	294.13	4.06	-49.38
CC(C)CCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855377	0	43	-1.0	-51.41	325.19	4.85	-46.56
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)C=N1	REAL250004855378	0	38	-1.0	-55.32	307.25	2.81	-52.51
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CC=CCC1	REAL250004855379	0	42	-1.0	-52.90	319.21	5.15	-47.75
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855380	0	39	-1.0	-57.38	306.33	5.05	-52.33
CSC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855381	0	38	-1.0	-53.51	306.24	3.81	-49.70
COCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855382	0	41	-1.0	-52.94	319.80	2.62	-50.32
CCOC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855383	0	41	-1.0	-54.81	319.42	3.72	-51.09
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855384	0	39	-1.0	-61.47	307.61	3.65	-57.82
O=C(CC1CCCC1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855385	0	44	-1.0	-52.17	327.82	5.39	-46.78
CC1CC1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855386	0	38	-1.0	-54.08	297.10	4.17	-49.91
CCC(CC)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855387	0	43	-1.0	-51.07	319.15	5.36	-45.71
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)O1	REAL250004855388	0	38	-1.0	-56.73	306.59	3.92	-52.81
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)OC=C1	REAL250004855389	0	38	-1.0	-56.09	302.57	3.74	-52.35
CSCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855390	0	35	-1.0	-52.17	287.69	3.22	-48.95
CCC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855391	0	40	-1.0	-51.92	303.30	4.10	-47.82
CSCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855392	0	38	-1.0	-48.96	309.36	4.03	-44.93
CC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855393	0	40	-1.0	-52.19	305.06	4.00	-48.19
CC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855394	0	37	-1.0	-51.35	285.17	3.46	-47.89
CCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855395	0	40	-1.0	-51.26	307.62	4.33	-46.93
CCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855396	0	37	-1.0	-51.04	286.13	3.55	-47.49
O=C(CC1CC1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855397	0	38	-1.0	-51.76	295.57	4.33	-47.43
CC(=CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2)C1CC1	REAL250004855398	0	42	-1.0	-53.43	322.21	5.49	-47.94
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855399	0	42	-1.0	-55.91	320.64	5.29	-50.62
COC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855400	0	38	-1.0	-54.24	297.57	2.77	-51.47
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855401	0	44	-1.0	-52.81	337.30	5.59	-47.22
COC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855402	0	38	-1.0	-54.24	297.57	2.77	-51.47
CC(CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2)C1CC1	REAL250004855403	0	44	-1.0	-50.88	332.69	5.60	-45.28
CC(C)OCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855404	0	41	-1.0	-54.38	319.48	3.74	-50.64
CCCOCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855405	0	41	-1.0	-54.00	320.70	3.81	-50.19
CCC(OC)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855406	0	41	-1.0	-53.08	318.57	3.62	-49.46
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855407	0	38	-1.0	-51.46	301.77	3.28	-48.18
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855408	0	43	-1.0	-53.09	319.28	4.49	-48.60
COC(C)CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855409	0	41	-1.0	-53.06	317.44	3.33	-49.73
CCC=C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855410	0	41	-1.0	-54.88	315.64	4.98	-49.90
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)N=CO1	REAL250004855411	0	37	-1.0	-56.93	298.09	0.32	-56.61
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CCCC1	REAL250004855412	0	44	-1.0	-54.43	327.58	5.11	-49.32
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=COC=N1	REAL250004855413	0	34	-1.0	-56.39	279.51	-0.38	-56.77
COCC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855414	0	41	-1.0	-49.33	318.01	2.56	-46.77
C=CCOCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855415	0	39	-1.0	-54.30	312.11	3.58	-50.72
C=CCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855416	0	38	-1.0	-50.91	298.94	4.11	-46.80
O=C(CCC1CC1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855417	0	41	-1.0	-51.28	317.74	5.13	-46.15
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855418	0	43	-1.0	-51.14	319.20	4.62	-46.52
COC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855419	0	41	-1.0	-55.68	311.07	3.21	-52.47
CCCC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855420	0	43	-1.0	-52.21	324.79	4.85	-47.36
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CC=CC1	REAL250004855421	0	39	-1.0	-52.23	300.16	4.57	-47.66
O=C(CC1CCC1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855422	0	41	-1.0	-52.09	312.53	4.86	-47.23
CCC=CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855423	0	38	-1.0	-53.84	299.30	4.17	-49.67
CCC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC1	REAL250004855424	0	41	-1.0	-53.93	315.90	4.90	-49.03
O=C(CCC1CCC1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855425	0	44	-1.0	-51.66	334.37	5.63	-46.03
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=COCC1	REAL250004855426	0	37	-1.0	-53.74	292.38	2.67	-51.07
CC(C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2)C1CC1	REAL250004855427	0	41	-1.0	-51.48	315.10	4.91	-46.57
CCC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CCC1	REAL250004855428	0	44	-1.0	-55.34	328.93	5.01	-50.33
CCOCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855429	0	41	-1.0	-49.19	320.16	2.82	-46.37
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CCC1	REAL250004855430	0	41	-1.0	-54.35	310.57	4.52	-49.83
C=CCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855431	0	41	-1.0	-51.17	320.44	4.90	-46.27
CCCC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC1	REAL250004855432	0	44	-1.0	-55.72	339.62	5.47	-50.25
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=CCCC1	REAL250004855433	0	39	-1.0	-55.67	302.70	4.71	-50.96
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)=C1	REAL250004855434	0	39	-1.0	-62.01	312.01	4.63	-57.38
O=C(C=C1CCC1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855435	0	39	-1.0	-55.35	303.80	4.79	-50.56
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855436	0	44	-1.0	-53.84	328.81	5.33	-48.51
CC=C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855437	0	38	-1.0	-54.96	295.05	4.17	-50.79
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CC12CCC2	REAL250004855438	0	42	-1.0	-54.26	322.45	5.51	-48.75
CCC(=CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2)CC	REAL250004855439	0	44	-1.0	-52.77	334.39	5.52	-47.25
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC1	REAL250004855440	0	44	-1.0	-55.25	330.58	5.14	-50.11
CC1CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)C1	REAL250004855441	0	41	-1.0	-52.83	311.11	4.67	-48.16
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC1	REAL250004855442	0	38	-1.0	-53.98	295.42	4.18	-49.80
CSC=CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855443	0	36	-1.0	-52.63	300.27	3.70	-48.93
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855444	0	41	-1.0	-52.76	311.74	4.73	-48.03
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855445	0	38	-1.0	-53.42	305.39	3.92	-49.50
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CCC1	REAL250004855446	0	42	-1.0	-55.72	320.90	5.38	-50.34
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855447	0	41	-1.0	-52.77	311.75	4.74	-48.03
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)COC1	REAL250004855448	0	39	-1.0	-48.91	301.86	1.92	-46.99
CC1CCCC1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855449	0	44	-1.0	-53.87	327.92	5.28	-48.59
C#CCCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855450	0	42	-1.0	-51.02	334.90	5.63	-45.39
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)OC=N1	REAL250004855451	0	37	-1.0	-53.06	297.95	0.29	-52.77
C#CCOCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855452	0	40	-1.0	-49.84	325.94	3.37	-46.47
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)C1	REAL250004855453	0	44	-1.0	-53.55	329.79	5.21	-48.34
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=CN=CN=C1	REAL250004855454	0	36	-1.0	-48.00	292.17	3.22	-44.78
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=CCOCC1	REAL250004855455	0	40	-1.0	-54.36	309.32	2.98	-51.38
CC#CCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855456	0	42	-1.0	-53.64	335.23	5.81	-47.83
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1C=CCCC1	REAL250004855457	0	42	-1.0	-53.50	318.86	5.16	-48.34
CC(=O)NCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855458	0	38	-1.0	-48.67	303.28	0.47	-48.20
C#CCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250004855459	0	39	-1.0	-52.72	313.41	4.85	-47.87
CC1(CC(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC1	REAL250004855460	0	41	-1.0	-51.78	316.13	4.73	-47.05
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)N(C)N=C1	REAL250004856461	0	37	-1.0	-45.24	303.98	1.88	-43.36
CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856462	0	36	-1.0	-43.80	306.27	1.64	-42.16
CC1=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)N(C)N=C1	REAL250004856463	0	28	-1.0	-47.43	270.58	0.56	-46.87
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)N(C)N=C1	REAL250004856464	0	31	-1.0	-47.02	279.14	0.45	-46.57
CC1=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)N(C)N=C1	REAL250004856465	0	35	-1.0	-45.42	296.13	1.90	-43.52
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)N(C)N=C1	REAL250004856466	0	28	-1.0	-48.17	262.17	-0.40	-48.57
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC2)N(C)N=C1	REAL250004856467	0	31	-1.0	-44.85	267.49	0.65	-44.20
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC2)N(C)N=C1	REAL250004856468	0	34	-1.0	-45.13	284.87	1.21	-43.92
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)N(C)N=C1	REAL250004856469	0	34	-1.0	-47.64	295.48	2.38	-45.26
CC1=C(S(=O)(=O)[N-]C(=O)CCC2CCCC2)N(C)N=C1	REAL250004856470	0	40	-1.0	-44.14	327.48	2.70	-41.44
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)N(C)N=C1	REAL250004856471	0	31	-1.0	-46.29	285.83	1.78	-44.51
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)N(C)N=C1	REAL250004856472	0	28	-1.0	-46.45	269.58	0.68	-45.77
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)N(C)N=C1	REAL250004856473	0	36	-1.0	-42.52	294.97	1.20	-41.32
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=C2)N(C)N=C1	REAL250004856474	0	34	-1.0	-47.93	298.34	-0.08	-48.01
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2)N(C)N=C1	REAL250004856475	0	33	-1.0	-52.13	295.84	0.46	-51.67
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2)N(C)N=C1	REAL250004856476	0	34	-1.0	-49.08	300.84	2.38	-46.70
CCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856477	0	31	-1.0	-46.31	276.35	-0.34	-46.65
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856478	0	31	-1.0	-45.94	271.48	0.62	-45.32
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)C)N(C)N=C1	REAL250004856479	0	36	-1.0	-43.95	302.34	1.38	-42.57
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)N(C)N=C1	REAL250004856480	0	31	-1.0	-47.62	283.85	-0.61	-48.23
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)N(C)N=C1	REAL250004856481	0	35	-1.0	-44.63	295.79	1.74	-42.89
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)=C(C)O1	REAL250004856482	0	34	-1.0	-47.50	301.05	1.28	-46.22
CC1=C(S(=O)(=O)[N-]C(=O)CSCC#N)N(C)N=C1	REAL250004856483	0	29	-1.0	-46.93	285.66	0.38	-46.55
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)N(C)N=C1	REAL250004856484	0	32	-1.0	-48.30	283.51	1.55	-46.75
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856485	0	32	-1.0	-40.93	291.28	-3.58	-44.51
CSC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856486	0	31	-1.0	-45.99	283.39	0.33	-45.66
CCSCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856487	0	34	-1.0	-42.12	307.98	1.44	-40.68
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)O1	REAL250004856488	0	34	-1.0	-48.80	305.25	1.21	-47.59
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)=C1	REAL250004856489	0	34	-1.0	-42.55	303.95	-0.68	-43.23
CC1=C(S(=O)(=O)[N-]C(=O)C2COCCO2)N(C)N=C1	REAL250004856490	0	33	-1.0	-45.53	286.90	-1.30	-46.83
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)N(C)N=C1	REAL250004856491	0	33	-1.0	-42.51	295.89	1.00	-41.51
COCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856492	0	34	-1.0	-45.42	296.95	-0.85	-46.27
CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856493	0	34	-1.0	-46.80	296.58	0.36	-46.44
CCOCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856494	0	37	-1.0	-45.36	318.80	0.12	-45.24
CC1=C(S(=O)(=O)[N-]C(=O)CCOC(C)C)N(C)N=C1	REAL250004856495	0	37	-1.0	-42.49	317.58	0.10	-42.39
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856496	0	32	-1.0	-52.40	283.75	0.22	-52.18
CC1=C(S(=O)(=O)[N-]C(=O)COCC2CC2)N(C)N=C1	REAL250004856497	0	35	-1.0	-46.67	308.02	1.25	-45.42
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)N(C)N=C1	REAL250004856498	0	34	-1.0	-48.54	300.81	2.39	-46.15
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)N(C)N=C1	REAL250004856499	0	37	-1.0	-44.65	304.98	1.95	-42.70
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)N(C)N=C1	REAL250004856500	0	31	-1.0	-43.79	291.77	1.24	-42.55
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2C)N(C)N=C1	REAL250004856501	0	31	-1.0	-45.79	273.67	0.77	-45.02
CCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856502	0	36	-1.0	-43.51	296.30	1.88	-41.63
CCCCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856503	0	39	-1.0	-43.62	327.77	2.42	-41.20
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856504	0	34	-1.0	-51.07	302.57	-2.36	-53.43
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)N(C)N=C1	REAL250004856505	0	35	-1.0	-49.37	296.86	0.42	-48.95
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856506	0	35	-1.0	-43.99	307.86	0.00	-43.99
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)N(C)N=C1	REAL250004856507	0	32	-1.0	-40.07	284.77	0.41	-39.66
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856508	0	34	-1.0	-43.13	301.01	-2.17	-45.30
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)O1	REAL250004856509	0	31	-1.0	-49.00	283.77	0.43	-48.57
C=CCSCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856510	0	32	-1.0	-45.02	299.12	1.20	-43.82
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)OC=C1	REAL250004856511	0	31	-1.0	-48.68	279.74	0.29	-48.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)N1C	REAL250004856512	0	35	-1.0	-48.54	302.63	2.10	-46.44
CC1=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)N(C)N=C1	REAL250004856513	0	34	-1.0	-44.22	303.94	1.22	-43.00
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)ON=C2C)N(C)N=C1	REAL250004856514	0	33	-1.0	-43.77	300.52	0.45	-43.32
CC1=C(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)N(C)N=C1	REAL250004856515	0	34	-1.0	-44.09	304.18	0.27	-43.82
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856516	0	34	-1.0	-45.14	297.85	-0.70	-45.84
CC1=C(S(=O)(=O)[N-]C(=O)CSC(C)C)N(C)N=C1	REAL250004856517	0	34	-1.0	-45.32	304.58	1.27	-44.05
CSCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856518	0	28	-1.0	-44.79	264.84	-0.25	-45.04
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856519	0	33	-1.0	-44.42	280.45	0.62	-43.80
CSCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856520	0	31	-1.0	-42.02	286.51	0.55	-41.47
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)N(C)N=C1	REAL250004856521	0	33	-1.0	-44.74	282.21	0.51	-44.23
CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856522	0	33	-1.0	-43.85	284.77	0.86	-42.99
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC2)N(C)N=C1	REAL250004856523	0	31	-1.0	-44.23	272.72	0.86	-43.37
CCCSCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856524	0	34	-1.0	-44.83	307.80	1.44	-43.39
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C)C1CC1	REAL250004856525	0	35	-1.0	-46.06	298.71	2.06	-44.00
CC1=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)N(C)N=C1	REAL250004856526	0	35	-1.0	-47.17	296.19	1.97	-45.20
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856527	0	31	-1.0	-46.37	274.72	-0.60	-46.97
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)=C1	REAL250004856528	0	34	-1.0	-43.66	300.31	0.44	-43.22
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856529	0	37	-1.0	-47.19	313.05	1.02	-46.17
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856530	0	37	-1.0	-45.51	314.45	2.17	-43.34
CC1=C(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)N(C)N=C1	REAL250004856531	0	30	-1.0	-58.54	283.31	-3.64	-62.18
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856532	0	31	-1.0	-46.37	274.72	-0.60	-46.97
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)N(C)N=C1	REAL250004856533	0	37	-1.0	-43.63	309.69	2.14	-41.49
CC1=C(S(=O)(=O)[N-]C(=O)COC(C)C)N(C)N=C1	REAL250004856534	0	34	-1.0	-46.60	296.63	0.40	-46.20
C=CCCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856535	0	35	-1.0	-45.93	310.66	1.03	-44.90
CC1=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)N(C)N=C1	REAL250004856536	0	32	-1.0	-41.65	282.32	-3.10	-44.75
CCCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856537	0	34	-1.0	-46.13	297.85	0.46	-45.67
COCCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856538	0	37	-1.0	-43.48	318.45	-0.07	-43.55
CCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856539	0	34	-1.0	-46.69	291.39	0.09	-46.60
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)N(C)N=C1	REAL250004856540	0	31	-1.0	-42.68	277.33	-0.09	-42.77
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)N(C)N=C1	REAL250004856541	0	34	-1.0	-47.59	304.60	0.09	-47.50
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856542	0	36	-1.0	-45.36	296.44	1.00	-44.36
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCCCC2)N(C)N=C1	REAL250004856543	0	40	-1.0	-45.12	315.11	2.34	-42.78
COC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856544	0	34	-1.0	-45.75	294.59	-0.06	-45.81
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856545	0	39	-1.0	-43.61	319.73	2.11	-41.50
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)N(C)N=C1	REAL250004856546	0	35	-1.0	-43.17	294.95	-0.53	-43.70
CC1=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)N(C)N=C1	REAL250004856547	0	27	-1.0	-50.42	264.10	-1.44	-51.86
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856548	0	34	-1.0	-46.85	292.79	1.50	-45.35
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)N(C)N=C1	REAL250004856549	0	30	-1.0	-49.65	274.67	-3.06	-52.71
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)N(C)N=C1	REAL250004856550	0	37	-1.0	-46.01	304.16	1.71	-44.30
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)N(C)N=C1	REAL250004856551	0	27	-1.0	-49.59	256.69	-3.88	-53.47
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)N(C)N=C1	REAL250004856552	0	38	-1.0	-45.20	317.68	2.52	-42.68
COCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856553	0	34	-1.0	-42.32	295.16	-0.92	-43.24
C=CCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856554	0	32	-1.0	-46.47	289.26	0.24	-46.23
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C)N(C)N=C1	REAL250004856555	0	34	-1.0	-47.82	300.93	0.04	-47.78
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)C=N1	REAL250004856556	0	34	-1.0	-47.57	305.34	0.26	-47.31
CCCCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856557	0	37	-1.0	-46.02	319.35	1.25	-44.77
CSCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856558	0	34	-1.0	-42.25	304.93	1.11	-41.14
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856559	0	31	-1.0	-43.49	276.09	0.64	-42.85
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)N(C)N=C1	REAL250004856560	0	40	-1.0	-45.40	324.78	2.47	-42.93
CC1=C(S(=O)(=O)[N-]C(=O)CCC2CC2)N(C)N=C1	REAL250004856561	0	34	-1.0	-43.85	294.89	1.65	-42.20
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)N(C)N=C1	REAL250004856562	0	36	-1.0	-43.91	296.35	1.17	-42.74
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)N(C)N=C1	REAL250004856563	0	39	-1.0	-43.17	308.24	1.54	-41.63
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856564	0	34	-1.0	-47.58	288.23	-0.16	-47.74
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)N(C)N=C1	REAL250004856565	0	36	-1.0	-42.60	295.42	-0.36	-42.96
CCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856566	0	36	-1.0	-44.55	301.95	1.37	-43.18
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=N2)N(C)N=C1	REAL250004856567	0	33	-1.0	-51.06	294.44	-1.62	-52.68
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)N(C)N=C1	REAL250004856568	0	39	-1.0	-44.18	318.51	1.77	-42.41
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)N(C)N=C1	REAL250004856569	0	32	-1.0	-44.21	276.30	1.14	-43.07
CCC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)N=CO1	REAL250004856570	0	33	-1.0	-50.05	296.18	-2.27	-52.32
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)N(C)N=C1	REAL250004856571	0	35	-1.0	-44.26	296.02	-0.62	-44.88
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)N(C)N=C1	REAL250004856572	0	40	-1.0	-45.56	318.29	2.33	-43.23
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)N(C)N=C1	REAL250004856573	0	34	-1.0	-47.32	302.62	1.50	-45.82
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC2)N(C)N=C1	REAL250004856574	0	34	-1.0	-44.60	289.69	1.38	-43.22
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856575	0	39	-1.0	-42.62	309.20	1.69	-40.93
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856576	0	31	-1.0	-46.04	276.45	0.69	-45.35
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)N(C)N=C1	REAL250004856577	0	33	-1.0	-45.12	289.61	0.66	-44.46
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)N(C)N=C1	REAL250004856578	0	40	-1.0	-45.33	321.99	2.44	-42.89
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CC1	REAL250004856579	0	34	-1.0	-46.89	294.62	1.30	-45.59
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856580	0	31	-1.0	-46.72	287.49	1.25	-45.47
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)O1	REAL250004856581	0	34	-1.0	-49.28	300.62	1.16	-48.12
CC1=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)N(C)N=C1	REAL250004856582	0	37	-1.0	-44.02	311.53	2.16	-41.86
CC1=C(S(=O)(=O)[N-]C(=O)C2=COCC2)N(C)N=C1	REAL250004856583	0	30	-1.0	-46.20	269.54	-0.81	-47.01
CC1=C(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)N(C)N=C1	REAL250004856584	0	30	-1.0	-39.33	281.41	0.48	-38.85
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)N(C)N=C1	REAL250004856585	0	34	-1.0	-44.12	292.29	1.45	-42.67
CC1=C(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)N(C)N=C1	REAL250004856586	0	34	-1.0	-44.99	303.93	1.06	-43.93
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)N(C)N=C1	REAL250004856587	0	33	-1.0	-51.24	291.32	0.49	-50.75
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CCC1	REAL250004856588	0	37	-1.0	-46.91	304.89	1.64	-45.27
CC1=C(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)N(C)N=C1	REAL250004856589	0	40	-1.0	-45.96	321.71	2.31	-43.65
CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856590	0	34	-1.0	-42.19	297.31	-0.65	-42.84
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)N(C)N=C1	REAL250004856591	0	34	-1.0	-46.01	287.02	1.14	-44.87
C=CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856592	0	34	-1.0	-43.82	297.59	1.43	-42.39
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)N(C)N=C1	REAL250004856593	0	38	-1.0	-46.27	313.77	2.67	-43.60
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)N(C)N=C1	REAL250004856594	0	31	-1.0	-40.10	281.77	0.77	-39.33
CCCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CC1	REAL250004856595	0	37	-1.0	-47.26	316.18	2.07	-45.19
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)N(C)N=C1	REAL250004856596	0	32	-1.0	-47.60	279.84	1.20	-46.40
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)N(C)N=C1	REAL250004856597	0	32	-1.0	-53.23	288.61	1.22	-52.01
CC1=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)N(C)N=C1	REAL250004856598	0	32	-1.0	-47.58	280.95	1.32	-46.26
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)N(C)N=C1	REAL250004856599	0	35	-1.0	-47.85	296.49	-0.52	-48.37
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)COC1	REAL250004856600	0	35	-1.0	-46.49	296.06	-0.77	-47.26
COCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856601	0	37	-1.0	-44.70	312.94	-0.20	-44.90
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)N(C)N=C1	REAL250004856602	0	33	-1.0	-45.36	296.62	0.51	-44.85
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)N(C)N=C1	REAL250004856603	0	33	-1.0	-44.80	289.67	0.61	-44.19
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856604	0	37	-1.0	-45.50	305.99	1.96	-43.54
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856605	0	31	-1.0	-46.94	272.21	0.69	-46.25
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)N(C)N=C1	REAL250004856606	0	35	-1.0	-46.20	298.59	2.08	-44.12
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856607	0	39	-1.0	-44.29	316.27	1.95	-42.34
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)N(C)N=C1	REAL250004856608	0	30	-1.0	-41.32	280.81	-0.02	-41.34
CCCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CCC1	REAL250004856609	0	40	-1.0	-47.49	327.20	2.36	-45.13
CCC(=CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C)CC	REAL250004856610	0	37	-1.0	-45.52	311.55	2.11	-43.41
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2)N(C)N=C1	REAL250004856611	0	33	-1.0	-46.12	295.86	0.56	-45.56
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)N(C)N=C1	REAL250004856612	0	40	-1.0	-44.47	325.53	2.57	-41.90
CC1=C(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)N(C)N=C1	REAL250004856613	0	38	-1.0	-46.80	317.11	2.57	-44.23
CC1=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)N(C)N=C1	REAL250004856614	0	37	-1.0	-47.03	306.75	1.85	-45.18
CC1=C(S(=O)(=O)[N-]C(=O)C2CCSC2)N(C)N=C1	REAL250004856615	0	32	-1.0	-40.42	283.61	0.96	-39.46
CC1=C(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)N(C)N=C1	REAL250004856616	0	33	-1.0	-48.32	297.18	0.51	-47.81
CC1=C(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)N(C)N=C1	REAL250004856616	1	33	-1.0	-49.68	297.80	0.12	-49.56
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)N(C)N=C1	REAL250004856617	0	34	-1.0	-45.08	288.23	1.20	-43.88
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)N(C)N=C1	REAL250004856618	0	31	-1.0	-45.86	272.00	0.79	-45.07
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)O2)N(C)N=C1	REAL250004856619	0	34	-1.0	-49.85	303.37	1.04	-48.81
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856620	0	38	-1.0	-43.32	325.98	2.82	-40.50
CSC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856621	0	29	-1.0	-45.09	277.44	0.23	-44.86
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CCCC1	REAL250004856622	0	40	-1.0	-45.02	316.93	2.91	-42.11
CC1=C(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)N(C)N=C1	REAL250004856623	0	38	-1.0	-44.69	320.79	3.37	-41.32
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)N(C)N=C1	REAL250004856624	0	34	-1.0	-45.33	288.92	1.31	-44.02
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)N(C)N=C1	REAL250004856625	0	33	-1.0	-51.55	296.72	0.45	-51.10
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)O1	REAL250004856626	0	34	-1.0	-47.25	304.46	1.26	-45.99
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856627	0	37	-1.0	-42.77	313.81	-0.29	-43.06
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)N(C)N=C1	REAL250004856628	0	31	-1.0	-46.17	282.54	0.43	-45.74
CSC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856629	0	34	-1.0	-46.13	302.33	1.12	-45.01
CCC(SC)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856630	0	34	-1.0	-42.51	303.67	1.18	-41.33
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)N(C)N=C1	REAL250004856631	0	35	-1.0	-47.86	296.03	0.70	-47.16
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)N(C)N=C1	REAL250004856632	0	35	-1.0	-47.27	296.10	1.88	-45.39
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856633	0	37	-1.0	-46.82	317.39	1.21	-45.61
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)N(C)N=C1	REAL250004856634	0	34	-1.0	-45.30	288.90	1.31	-43.99
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)N(C)N=C1	REAL250004856635	0	38	-1.0	-47.26	310.39	2.13	-45.13
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)N(C)N=C1	REAL250004856636	0	32	-1.0	-41.78	279.00	-1.55	-43.33
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)N(C)N=C1	REAL250004856637	0	37	-1.0	-45.62	300.84	1.70	-43.92
CC1=C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)N(C)N=C1	REAL250004856638	0	37	-1.0	-47.07	310.66	0.79	-46.28
C#CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856639	0	35	-1.0	-43.92	312.05	2.16	-41.76
COCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CC1	REAL250004856640	0	35	-1.0	-48.78	302.84	0.53	-48.25
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)N(C)N=C1	REAL250004856641	0	30	-1.0	-45.66	274.54	-3.08	-48.74
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)O1	REAL250004856642	0	33	-1.0	-46.53	296.51	-2.34	-48.87
CC(C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C)=C1CCCC1	REAL250004856643	0	38	-1.0	-47.49	313.57	2.75	-44.74
C#CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856644	0	33	-1.0	-43.16	303.09	-0.10	-43.26
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)N(C)N=C1	REAL250004856645	0	37	-1.0	-45.24	306.37	1.81	-43.43
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)N(C)N=C1	REAL250004856646	0	31	-1.0	-44.26	286.83	0.32	-43.94
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)N(C)N=C1	REAL250004856647	0	29	-1.0	-40.91	269.34	-0.27	-41.18
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856648	0	39	-1.0	-46.06	312.37	1.48	-44.58
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)N(C)N=C1	REAL250004856649	0	36	-1.0	-43.68	304.55	0.05	-43.63
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)N(C)N=C1	REAL250004856650	0	33	-1.0	-46.43	286.49	-0.49	-46.92
CC#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856651	0	35	-1.0	-46.25	312.38	2.34	-43.91
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)N(C)N=C1	REAL250004856652	0	35	-1.0	-42.54	295.38	-0.90	-43.44
CC1=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)N(C)N=C1	REAL250004856653	0	35	-1.0	-45.40	295.41	1.75	-43.65
COC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CCC1	REAL250004856654	0	35	-1.0	-45.41	297.70	-0.56	-45.97
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856655	0	31	-1.0	-42.64	280.15	-2.99	-45.63
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856656	0	38	-1.0	-45.32	333.55	2.94	-42.38
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)N(C)N=C1	REAL250004856657	0	40	-1.0	-45.04	324.98	2.40	-42.64
COC(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856658	0	37	-1.0	-45.12	316.49	-0.07	-45.19
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856659	0	39	-1.0	-44.01	314.36	1.80	-42.21
C=CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CCC1	REAL250004856660	0	38	-1.0	-45.85	319.12	2.25	-43.60
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856661	0	32	-1.0	-45.33	290.56	1.38	-43.95
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)N(C)N=C1	REAL250004856662	0	34	-1.0	-44.06	292.73	1.35	-42.71
CCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856663	0	36	-1.0	-43.70	298.23	1.35	-42.35
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)N(C)N=C1	REAL250004856664	0	40	-1.0	-45.90	317.31	2.19	-43.71
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)N(C)N=C1	REAL250004856665	0	31	-1.0	-45.80	273.68	0.79	-45.01
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)N(C)N=C1	REAL250004856666	0	33	-1.0	-48.43	296.84	0.71	-47.72
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)=CO1	REAL250004856667	0	31	-1.0	-48.24	284.06	0.43	-47.81
CC1=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)N(C)N=C1	REAL250004856668	0	31	-1.0	-51.56	280.87	-1.25	-52.81
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)N(C)N=C1	REAL250004856669	0	40	-1.0	-45.70	324.98	2.49	-43.21
CC1=C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)N(C)N=C1	REAL250004856670	0	35	-1.0	-42.31	296.69	-0.59	-42.90
CC1=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)N(C)N=C1	REAL250004856671	0	33	-1.0	-42.14	284.26	0.72	-41.42
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856672	0	34	-1.0	-43.01	300.18	0.71	-42.30
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)N(C)N=C1	REAL250004856673	0	38	-1.0	-47.87	310.42	2.50	-45.37
CC1=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)N(C)N=C1	REAL250004856674	0	31	-1.0	-45.70	282.53	0.26	-45.44
CC1=C(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)N(C)N=C1	REAL250004856675	0	33	-1.0	-44.04	298.00	-0.95	-44.99
COC(C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C)C(C)C	REAL250004856676	0	37	-1.0	-46.27	307.90	1.14	-45.13
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)N(C)N=C1	REAL250004856677	0	40	-1.0	-46.26	320.48	2.20	-44.06
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)N(C)N=C1	REAL250004856678	0	34	-1.0	-44.41	290.90	1.22	-43.19
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)=CO1	REAL250004856679	0	33	-1.0	-49.40	300.14	-2.38	-51.78
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)N(C)N=C1	REAL250004856680	0	31	-1.0	-45.84	273.69	0.79	-45.05
CC1=C(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)N(C)N=C1	REAL250004856681	0	38	-1.0	-46.09	313.93	2.48	-43.61
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856682	0	35	-1.0	-52.57	307.98	0.78	-51.79
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCCC2C)N(C)N=C1	REAL250004856683	0	40	-1.0	-44.92	325.87	2.54	-42.38
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)N(C)N=C1	REAL250004856684	0	29	-1.0	-45.98	270.25	-0.39	-46.37
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)N(C)N=C1	REAL250004856685	0	34	-1.0	-42.91	291.84	1.29	-41.62
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)N(C)N=C1	REAL250004856686	0	31	-1.0	-43.98	274.97	0.64	-43.34
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)N(C)N=C1	REAL250004856687	0	31	-1.0	-47.30	286.80	1.05	-46.25
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856688	0	39	-1.0	-44.47	323.45	2.15	-42.32
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)N(C)N=C1	REAL250004856689	0	30	-1.0	-38.96	272.35	-1.50	-40.46
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856690	0	37	-1.0	-46.91	304.33	0.59	-46.32
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)N(C)N=C1	REAL250004856691	0	27	-1.0	-47.36	265.85	-1.36	-48.72
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)N(C)N=C1	REAL250004856692	0	34	-1.0	-37.15	294.26	0.82	-36.33
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856693	0	37	-1.0	-48.11	306.76	0.50	-47.61
CCC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)C=CO1	REAL250004856694	0	34	-1.0	-47.81	301.66	1.19	-46.62
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)N(C)N=C1	REAL250004856695	0	35	-1.0	-53.40	302.76	1.73	-51.67
CC1=C(S(=O)(=O)[N-]C(=O)CCC(F)F)N(C)N=C1	REAL250004856696	0	30	-1.0	-43.19	275.94	0.35	-42.84
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856697	0	34	-1.0	-47.24	293.19	1.38	-45.86
CC1=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)N(C)N=C1	REAL250004856698	0	33	-1.0	-46.85	288.91	-1.18	-48.03
COC(C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C)C1CC1	REAL250004856699	0	35	-1.0	-45.63	303.04	1.20	-44.43
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)N(C)N=C1	REAL250004856700	0	33	-1.0	-44.64	296.20	0.54	-44.10
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)N(C)N=C1	REAL250004856701	0	33	-1.0	-41.29	291.83	0.70	-40.59
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)N(C)N=C1	REAL250004856702	0	35	-1.0	-44.16	296.15	-0.62	-44.78
CSC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CC1	REAL250004856703	0	32	-1.0	-44.37	296.20	1.29	-43.08
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856704	0	39	-1.0	-43.93	320.57	2.03	-41.90
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)N(C)N=C1	REAL250004856705	0	37	-1.0	-45.45	308.82	1.71	-43.74
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)=CS1	REAL250004856706	0	31	-1.0	-48.12	292.46	1.37	-46.75
CC1=COC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)=C1C	REAL250004856707	0	34	-1.0	-48.99	301.09	0.96	-48.03
CC1=C(S(=O)(=O)[N-]C(=O)COC(F)F)N(C)N=C1	REAL250004856708	0	28	-1.0	-44.52	266.10	-0.94	-45.46
CC1=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)N(C)N=C1	REAL250004856709	0	30	-1.0	-47.12	278.18	-2.25	-49.37
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856710	0	34	-1.0	-49.77	306.03	1.03	-48.74
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)N(C)N=C1	REAL250004856711	0	38	-1.0	-44.99	312.17	2.11	-42.88
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)SC=C2)N(C)N=C1	REAL250004856712	0	31	-1.0	-46.61	287.54	1.34	-45.27
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)N(C)N=C1	REAL250004856713	0	38	-1.0	-44.35	313.39	2.63	-41.72
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856714	0	34	-1.0	-45.90	295.10	1.54	-44.36
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)N(C)N=C1	REAL250004856715	0	28	-1.0	-43.72	265.30	0.25	-43.47
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)N(C)N=C1	REAL250004856716	0	40	-1.0	-46.34	320.95	2.20	-44.14
CC1=C(S(=O)(=O)[N-]C(=O)CSC(F)F)N(C)N=C1	REAL250004856717	0	28	-1.0	-43.10	277.99	0.15	-42.95
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)N(C)N=C1	REAL250004856718	0	40	-1.0	-46.02	334.00	2.84	-43.18
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856719	0	36	-1.0	-43.32	309.80	-0.07	-43.39
CC1=C(S(=O)(=O)[N-]C(=O)CCCC(C)C)N(C)N=C1	REAL250004856720	0	39	-1.0	-43.99	323.84	2.15	-41.84
CC1=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)N(C)N=C1	REAL250004856721	0	27	-1.0	-49.20	264.42	-0.94	-50.14
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856722	0	40	-1.0	-46.47	321.05	2.37	-44.10
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856723	0	33	-1.0	-48.71	302.36	0.90	-47.81
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856724	0	34	-1.0	-45.72	292.95	1.39	-44.33
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)N(C)N=C1	REAL250004856725	0	36	-1.0	-46.82	311.45	0.01	-46.81
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)N(C)N=C1	REAL250004856726	0	40	-1.0	-46.05	318.60	2.55	-43.50
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856727	0	34	-1.0	-44.44	290.97	0.91	-43.53
CC1=C(S(=O)(=O)[N-]C(=O)CSC2CC2)N(C)N=C1	REAL250004856728	0	32	-1.0	-45.08	296.89	1.45	-43.63
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)N(C)N=C1	REAL250004856729	0	35	-1.0	-46.15	305.99	2.35	-43.80
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)=N1	REAL250004856730	0	33	-1.0	-46.83	298.95	-1.38	-48.21
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856731	0	37	-1.0	-45.02	311.37	1.61	-43.41
CCC1CC1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856732	0	34	-1.0	-45.26	289.60	1.54	-43.72
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)N(C)N=C1	REAL250004856733	0	33	-1.0	-49.30	289.89	0.76	-48.54
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856734	0	33	-1.0	-39.15	294.16	-0.65	-39.80
CC1=C(S(=O)(=O)[N-]C(=O)CCCC#N)N(C)N=C1	REAL250004856735	0	31	-1.0	-47.68	284.13	0.60	-47.08
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)N(C)N=C1	REAL250004856736	0	32	-1.0	-52.01	289.76	0.94	-51.07
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)=C1	REAL250004856737	0	31	-1.0	-46.97	292.25	1.30	-45.67
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856738	0	37	-1.0	-46.75	312.89	0.85	-45.90
CC1=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)N(C)N=C1	REAL250004856739	0	31	-1.0	-55.04	283.29	-0.64	-55.68
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856740	0	37	-1.0	-45.76	316.57	2.32	-43.44
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)N(C)N=C1	REAL250004856741	0	27	-1.0	-44.78	264.54	-1.18	-45.96
CC1=NC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)=C(C)O1	REAL250004856742	0	33	-1.0	-50.12	296.65	-2.32	-52.44
CC1=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)N(C)N=C1	REAL250004856743	0	37	-1.0	-43.95	316.39	2.43	-41.52
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)N(C)N=C1	REAL250004856744	0	40	-1.0	-42.39	318.68	2.46	-39.93
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC2C)N(C)N=C1	REAL250004856745	0	34	-1.0	-44.41	292.08	1.49	-42.92
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)N(C)N=C1	REAL250004856746	0	30	-1.0	-49.90	277.75	-2.07	-51.97
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)N(C)N=C1	REAL250004856747	0	31	-1.0	-46.27	277.53	1.26	-45.01
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856748	0	35	-1.0	-43.70	305.67	1.60	-42.10
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)N(C)N=C1	REAL250004856749	0	32	-1.0	-42.76	281.97	-1.37	-44.13
CC1=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)N(C)N=C1	REAL250004856750	0	34	-1.0	-44.21	301.28	1.44	-42.77
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)N(C)N=C1	REAL250004856751	0	37	-1.0	-45.79	305.74	1.77	-44.02
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)N(C)N=C1	REAL250004856752	0	40	-1.0	-43.74	319.50	2.41	-41.33
CC1=C(S(=O)(=O)[N-]C(=O)CCCCCC#N)N(C)N=C1	REAL250004856753	0	37	-1.0	-49.02	327.13	2.16	-46.86
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)N(C)N=C1	REAL250004856754	0	38	-1.0	-47.23	316.02	2.53	-44.70
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)N(C)N=C1	REAL250004856755	0	32	-1.0	-50.49	291.95	-0.68	-51.17
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)N(C)N=C1	REAL250004856756	0	36	-1.0	-49.46	299.97	-0.25	-49.71
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)N(C)N=C1	REAL250004856757	0	37	-1.0	-44.90	308.64	1.97	-42.93
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856758	0	34	-1.0	-55.35	301.74	0.05	-55.30
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)N(C)N=C1	REAL250004856759	0	34	-1.0	-43.09	295.71	0.59	-42.50
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])N(C)N=C1	REAL250004856760	0	30	-1.0	-40.38	281.27	0.46	-39.92
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)N(C)N=C1	REAL250004856761	0	36	-1.0	-45.90	300.33	2.06	-43.84
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)N(C)N=C1	REAL250004856762	0	38	-1.0	-44.60	310.06	2.55	-42.05
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)N(C)N=C1	REAL250004856763	0	32	-1.0	-46.05	283.73	1.61	-44.44
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)N(C)N=C1	REAL250004856764	0	31	-1.0	-44.58	282.90	0.97	-43.61
CC1=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)N(C)N=C1	REAL250004856765	0	32	-1.0	-46.06	287.28	1.40	-44.66
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCCC2C)N(C)N=C1	REAL250004856766	0	40	-1.0	-44.26	313.60	2.27	-41.99
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)N(C)N=C1	REAL250004856767	0	31	-1.0	-49.79	276.69	0.88	-48.91
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856768	0	37	-1.0	-44.09	308.73	1.44	-42.65
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)N(C)N=C1	REAL250004856769	0	38	-1.0	-45.37	317.39	2.45	-42.92
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)=N1	REAL250004856770	0	34	-1.0	-55.35	304.60	0.22	-55.13
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)N(C)N=C1	REAL250004856771	0	28	-1.0	-43.96	258.97	0.16	-43.80
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)N(C)N=C1	REAL250004856772	0	38	-1.0	-46.24	320.69	2.59	-43.65
COC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CC1	REAL250004856773	0	32	-1.0	-44.46	282.64	-0.71	-45.17
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)N(C)N=C1	REAL250004856774	0	33	-1.0	-42.61	288.81	0.30	-42.31
CC1=C(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)N(C)N=C1	REAL250004856775	0	34	-1.0	-53.53	303.81	0.08	-53.45
CC1=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)N(C)N=C1	REAL250004856776	0	34	-1.0	-41.50	290.58	1.21	-40.29
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)O1	REAL250004856777	0	32	-1.0	-45.90	294.84	0.07	-45.83
CC1=C(S(=O)(=O)[N-]C(=O)CCCCC#N)N(C)N=C1	REAL250004856778	0	34	-1.0	-45.07	305.63	1.38	-43.69
CC1=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)N(C)N=C1	REAL250004856779	0	31	-1.0	-48.82	276.19	1.19	-47.63
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)N(C)N=C1	REAL250004856780	0	40	-1.0	-45.01	324.82	2.47	-42.54
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)N(C)N=C1	REAL250004856781	0	38	-1.0	-46.53	321.98	2.84	-43.69
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)N(C)N=C1	REAL250004856782	0	33	-1.0	-43.68	288.55	-0.65	-44.33
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856783	0	39	-1.0	-45.52	317.93	1.77	-43.75
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C)C(C)(C)C	REAL250004856784	0	40	-1.0	-46.25	325.79	2.28	-43.97
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)N(C)N=C1	REAL250004856785	0	35	-1.0	-44.84	295.07	1.98	-42.86
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)N(C)N=C1	REAL250004856786	0	38	-1.0	-46.22	310.45	2.45	-43.77
CC1=C(CC(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)OC=C1	REAL250004856787	0	34	-1.0	-46.89	303.09	1.08	-45.81
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)N(C)N=C1	REAL250004856788	0	37	-1.0	-46.39	305.23	1.54	-44.85
CC1=C(S(=O)(=O)[N-]C(=O)COCC(F)F)N(C)N=C1	REAL250004856789	0	31	-1.0	-51.68	289.37	-0.03	-51.71
CCCC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856790	0	34	-1.0	-45.82	297.95	1.47	-44.35
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)N(C)N=C1	REAL250004856791	0	30	-1.0	-55.14	279.83	-0.10	-55.24
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856792	0	31	-1.0	-47.81	279.99	0.33	-47.48
COCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856793	0	35	-1.0	-44.89	305.23	-1.14	-46.03
COC1CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)C1	REAL250004856794	0	35	-1.0	-47.46	301.96	-0.44	-47.90
CC1=C(S(=O)(=O)[N-]C(=O)C(C)CF)N(C)N=C1	REAL250004856795	0	30	-1.0	-39.68	268.12	0.09	-39.59
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)N(C)N=C1	REAL250004856796	0	30	-1.0	-43.51	274.15	-4.09	-47.60
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856797	0	34	-1.0	-44.88	302.67	1.84	-43.04
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856797	1	35	0.0	-42.82	306.10	2.35	-40.47
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)N(C)N=C1	REAL250004856798	0	33	-1.0	-45.35	287.94	-0.52	-45.87
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)N(C)N=C1	REAL250004856799	0	35	-1.0	-45.16	296.19	1.94	-43.22
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)N(C)N=C1	REAL250004856800	0	35	-1.0	-44.77	299.85	2.04	-42.73
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856801	0	34	-1.0	-47.97	303.77	0.22	-47.75
CC1=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C)N(C)N=C1	REAL250004856802	0	30	-1.0	-41.78	274.88	-0.29	-42.07
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856803	0	33	-1.0	-42.07	296.37	0.44	-41.63
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)N(C)N=C1	REAL250004856804	0	31	-1.0	-48.70	280.26	0.68	-48.02
CC1=C(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)N(C)N=C1	REAL250004856805	0	38	-1.0	-47.66	311.36	2.43	-45.23
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856806	0	37	-1.0	-47.93	310.08	0.77	-47.16
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)N(C)N=C1	REAL250004856807	0	38	-1.0	-46.44	321.14	2.78	-43.66
CC1=C(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)N(C)N=C1	REAL250004856808	0	38	-1.0	-46.55	324.02	2.84	-43.71
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)N(C)N=C1	REAL250004856809	0	38	-1.0	-46.86	315.40	2.37	-44.49
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856810	0	37	-1.0	-42.80	313.49	1.06	-41.74
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)N(C)N=C1	REAL250004856811	0	29	-1.0	-50.19	270.31	-1.28	-51.47
COCC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856812	0	32	-1.0	-46.85	288.72	-1.03	-47.88
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)N(C)N=C1	REAL250004856813	0	29	-1.0	-40.81	282.96	0.12	-40.69
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856814	0	30	-1.0	-50.67	275.16	-0.49	-51.16
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)N(C)N=C1	REAL250004856815	0	38	-1.0	-46.58	321.39	2.80	-43.78
CC1=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)N(C)N=C1	REAL250004856816	0	29	-1.0	-48.45	273.11	-2.71	-51.16
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CN=C(C)O2)N(C)N=C1	REAL250004856817	0	33	-1.0	-47.20	299.20	-2.10	-49.30
CC1=COC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)=C1	REAL250004856818	0	31	-1.0	-48.45	283.73	0.30	-48.15
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)N(C)N=C1	REAL250004856819	0	31	-1.0	-45.41	277.52	-0.29	-45.70
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856820	0	39	-1.0	-43.62	317.80	2.64	-40.98
CC1=C(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)N(C)N=C1	REAL250004856821	0	36	-1.0	-47.89	317.23	3.06	-44.83
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)N(C)N=C1	REAL250004856822	0	38	-1.0	-44.54	309.99	2.36	-42.18
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)N(C)N=C1	REAL250004856823	0	38	-1.0	-44.58	326.38	3.11	-41.47
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856824	0	37	-1.0	-42.14	303.63	1.60	-40.54
CC1=C(S(=O)(=O)[N-]C(=O)COC2CC2)N(C)N=C1	REAL250004856825	0	32	-1.0	-47.11	286.72	0.45	-46.66
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)N(C)N=C1	REAL250004856826	0	35	-1.0	-47.95	298.70	0.56	-47.39
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CC1	REAL250004856827	0	38	-1.0	-44.22	315.31	2.35	-41.87
CC1=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)N(C)N=C1	REAL250004856828	0	38	-1.0	-46.19	311.98	2.55	-43.64
CC1=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)N(C)N=C1	REAL250004856829	0	35	-1.0	-45.85	296.46	2.32	-43.53
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)N(C)N=C1	REAL250004856830	0	38	-1.0	-45.71	314.00	2.29	-43.42
C#CCSCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856831	0	30	-1.0	-46.26	292.08	1.16	-45.10
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)N(C)N=C1	REAL250004856832	0	29	-1.0	-54.63	270.88	-1.00	-55.63
CC1=C(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)N(C)N=C1	REAL250004856833	0	34	-1.0	-44.73	290.56	0.87	-43.86
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)N(C)N=C1	REAL250004856834	0	30	-1.0	-43.80	276.79	-0.30	-44.10
CC1=C(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)N(C)N=C1	REAL250004856835	0	32	-1.0	-42.92	292.74	-0.54	-43.46
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)N(C)N=C1	REAL250004856836	0	35	-1.0	-47.36	296.73	1.93	-45.43
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)N(C)N=C1	REAL250004856837	0	38	-1.0	-44.78	313.76	2.51	-42.27
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)N(C)N=C1	REAL250004856838	0	35	-1.0	-45.10	297.26	1.61	-43.49
CCCCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CC1	REAL250004856839	0	40	-1.0	-47.55	337.68	2.85	-44.70
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)=NO1	REAL250004856840	0	33	-1.0	-51.58	297.95	0.49	-51.09
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)=C1	REAL250004856841	0	33	-1.0	-45.55	298.72	0.49	-45.06
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856842	0	37	-1.0	-43.71	312.67	1.91	-41.80
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)N(C)N=C1	REAL250004856843	0	28	-1.0	-42.91	268.29	-0.27	-43.18
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)N(C)N=C1	REAL250004856844	0	35	-1.0	-45.08	296.76	1.63	-43.45
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)N(C)N=C1	REAL250004856845	0	33	-1.0	-56.58	297.82	-1.15	-57.73
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)N(C)N=C1	REAL250004856846	0	32	-1.0	-36.73	287.05	-0.99	-37.72
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856847	0	34	-1.0	-45.66	301.39	-2.37	-48.03
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)N(C)N=C1	REAL250004856848	0	36	-1.0	-45.82	303.84	0.16	-45.66
CC1=C(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)N(C)N=C1	REAL250004856849	0	40	-1.0	-44.10	334.91	2.79	-41.31
CC1=C(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)N(C)N=C1	REAL250004856850	0	38	-1.0	-45.54	306.32	2.33	-43.21
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)N(C)N=C1	REAL250004856851	0	36	-1.0	-46.36	302.34	0.23	-46.13
CC1=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)N(C)N=C1	REAL250004856852	0	37	-1.0	-44.03	311.24	2.01	-42.02
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC2F)N(C)N=C1	REAL250004856853	0	31	-1.0	-43.98	275.12	0.69	-43.29
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2C)N(C)N=C1	REAL250004856854	0	33	-1.0	-44.74	298.60	0.29	-44.45
COC1(CC(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CC1	REAL250004856855	0	35	-1.0	-46.85	303.97	0.31	-46.54
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)N(C)N=C1	REAL250004856856	0	31	-1.0	-47.92	280.35	0.91	-47.01
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)N(C)N=C1	REAL250004856857	0	33	-1.0	-39.95	287.21	0.60	-39.35
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)N(C)N=C1	REAL250004856858	0	33	-1.0	-47.37	287.85	0.58	-46.79
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)N(C)N=C1	REAL250004856859	0	34	-1.0	-42.78	295.31	1.52	-41.26
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856860	0	37	-1.0	-43.97	318.94	2.08	-41.89
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)N(C)N=C1	REAL250004856861	0	29	-1.0	-40.76	273.30	0.52	-40.24
CC1=C(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])N(C)N=C1	REAL250004856862	0	32	-1.0	-46.00	292.37	0.49	-45.51
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)N(C)N=C1	REAL250004856863	0	29	-1.0	-52.47	269.30	0.42	-52.05
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856864	0	34	-1.0	-43.58	297.73	1.31	-42.27
CCC(C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C)C(C)C	REAL250004856865	0	39	-1.0	-43.64	312.66	2.42	-41.22
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C)C(C)C	REAL250004856866	0	37	-1.0	-45.77	309.77	1.88	-43.89
CC1=C(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)N(C)N=C1	REAL250004856867	0	33	-1.0	-43.25	298.19	0.50	-42.75
CC1=C(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)N(C)N=C1	REAL250004856868	0	36	-1.0	-48.97	296.35	1.43	-47.54
CC(C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C)=C1CC1	REAL250004856869	0	32	-1.0	-47.50	286.68	1.64	-45.86
CCC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)OC=N1	REAL250004856870	0	33	-1.0	-46.04	296.02	-2.34	-48.38
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)N(C)N=C1	REAL250004856871	0	40	-1.0	-46.88	322.69	2.09	-44.79
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)N(C)N=C1	REAL250004856872	0	31	-1.0	-45.31	275.14	0.70	-44.61
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856873	0	30	-1.0	-42.77	269.75	0.12	-42.65
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)N(C)N=C1	REAL250004856874	0	37	-1.0	-46.39	302.50	1.58	-44.81
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856875	0	35	-1.0	-53.15	306.56	0.94	-52.21
C#CC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CCCC1	REAL250004856876	0	36	-1.0	-46.79	309.97	2.12	-44.67
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)N(C)N=C1	REAL250004856877	0	35	-1.0	-41.19	308.17	1.50	-39.69
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)N(C)N=C1	REAL250004856878	0	34	-1.0	-45.67	302.07	-0.19	-45.86
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)N(C)N=C1	REAL250004856879	0	33	-1.0	-45.83	286.45	-0.01	-45.84
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856880	0	35	-1.0	-48.14	303.38	2.57	-45.57
CC1=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)N(C)N=C1	REAL250004856881	0	31	-1.0	-45.28	279.46	-3.85	-49.13
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2F)N(C)N=C1	REAL250004856882	0	28	-1.0	-41.29	259.09	0.19	-41.10
CC1=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)N(C)N=C1	REAL250004856883	0	29	-1.0	-45.43	272.10	-1.52	-46.95
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856884	0	37	-1.0	-43.94	315.46	2.09	-41.85
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)N(C)N=C1	REAL250004856885	0	36	-1.0	-46.83	307.07	0.78	-46.05
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)N(C)N=C1	REAL250004856886	0	32	-1.0	-46.25	287.34	1.51	-44.74
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)N(C)N=C1	REAL250004856887	0	34	-1.0	-42.84	301.33	1.67	-41.17
CC1=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)N(C)N=C1	REAL250004856888	0	30	-1.0	-43.53	274.20	-4.09	-47.62
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)N(C)N=C1	REAL250004856889	0	30	-1.0	-43.50	274.23	-4.06	-47.56
CCC(CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C)C1CC1	REAL250004856890	0	40	-1.0	-44.16	329.56	2.81	-41.35
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856891	0	35	-1.0	-47.16	303.13	2.22	-44.94
CC1=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)N(C)N=C1	REAL250004856892	0	35	-1.0	-42.35	307.67	0.13	-42.22
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)N(C)N=C1	REAL250004856893	0	33	-1.0	-42.97	299.86	-2.52	-45.49
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)N(C)N=C1	REAL250004856894	0	34	-1.0	-46.24	293.78	1.21	-45.03
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)N(C)N=C1	REAL250004856895	0	40	-1.0	-46.37	325.17	2.33	-44.04
CCSC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856896	0	34	-1.0	-46.21	304.86	1.20	-45.01
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)C1	REAL250004856897	0	40	-1.0	-45.38	325.95	2.33	-43.05
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)N(C)N=C1	REAL250004856898	0	33	-1.0	-42.96	291.42	0.91	-42.05
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)N(C)N=C1	REAL250004856899	0	31	-1.0	-45.80	273.68	0.79	-45.01
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)=N1	REAL250004856900	0	33	-1.0	-57.83	299.59	0.83	-57.00
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)N(C)N=C1	REAL250004856901	0	36	-1.0	-42.90	306.69	1.37	-41.53
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856902	0	31	-1.0	-42.31	293.11	1.17	-41.14
CC1=C(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)N(C)N=C1	REAL250004856903	0	40	-1.0	-44.88	328.43	2.67	-42.21
CC1=C(S(=O)(=O)[N-]C(=O)CCCC2CCC2)N(C)N=C1	REAL250004856904	0	40	-1.0	-44.03	333.00	2.94	-41.09
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856905	0	40	-1.0	-42.38	324.13	2.30	-40.08
CCC(CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C)OC	REAL250004856906	0	37	-1.0	-45.37	310.48	0.59	-44.78
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)N(C)N=C1	REAL250004856907	0	36	-1.0	-39.64	307.33	0.79	-38.85
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)N(C)N=C1	REAL250004856908	0	37	-1.0	-46.16	314.16	2.09	-44.07
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)N(C)N=C1	REAL250004856909	0	36	-1.0	-44.00	307.99	-0.28	-44.28
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)N(C)N=C1	REAL250004856910	0	33	-1.0	-48.45	285.93	-0.75	-49.20
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)N(C)N=C1	REAL250004856911	0	35	-1.0	-44.65	295.77	1.73	-42.92
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)N(C)N=C1	REAL250004856912	0	33	-1.0	-44.88	292.42	0.46	-44.42
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)N(C)N=C1	REAL250004856913	0	40	-1.0	-45.45	330.30	2.56	-42.89
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)N(C)N=C1	REAL250004856914	0	32	-1.0	-43.67	291.42	0.31	-43.36
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)N(C)N=C1	REAL250004856915	0	34	-1.0	-38.38	299.24	0.71	-37.67
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)N(C)N=C1	REAL250004856916	0	36	-1.0	-48.19	307.69	-0.21	-48.40
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)N(C)N=C1	REAL250004856917	0	34	-1.0	-42.40	295.97	1.29	-41.11
CCSCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856918	0	31	-1.0	-45.13	286.31	0.64	-44.49
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)N(C)N=C1	REAL250004856919	0	35	-1.0	-48.59	299.12	0.70	-47.89
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)N(C)N=C1	REAL250004856920	0	36	-1.0	-49.24	302.11	-0.17	-49.41
CC1=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)N(C)N=C1	REAL250004856921	0	35	-1.0	-42.88	307.69	1.52	-41.36
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)N(C)N=C1	REAL250004856922	0	38	-1.0	-44.74	313.67	2.51	-42.23
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)N(C)N=C1	REAL250004856923	0	38	-1.0	-44.49	315.36	2.41	-42.08
CC1=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)N(C)N=C1	REAL250004856924	0	35	-1.0	-45.50	295.55	2.02	-43.48
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)N(C)N=C1	REAL250004856925	0	36	-1.0	-47.77	311.95	0.19	-47.58
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856926	0	35	-1.0	-46.32	311.63	2.13	-44.19
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)N(C)N=C1	REAL250004856927	0	35	-1.0	-44.65	297.82	1.84	-42.81
CC1=C(S(=O)(=O)[N-]C(=O)CCCCCF)N(C)N=C1	REAL250004856928	0	36	-1.0	-44.91	312.86	1.78	-43.13
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)N(C)N=C1	REAL250004856929	0	31	-1.0	-45.31	280.66	-1.04	-46.35
CC1=C(S(=O)(=O)[N-]C(=O)CN2N=NN=C2C)N(C)N=C1	REAL250004856930	0	32	-1.0	-46.32	292.65	-1.27	-47.59
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)N(C)N=C1	REAL250004856931	0	33	-1.0	-45.91	296.17	-1.38	-47.29
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)N(C)N=C1	REAL250004856932	0	32	-1.0	-48.40	287.36	1.38	-47.02
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)N(C)N=C1	REAL250004856933	0	29	-1.0	-47.57	277.33	-0.93	-48.50
CC1=C(S(=O)(=O)[N-]C(=O)CN2N=NC(C)=N2)N(C)N=C1	REAL250004856934	0	32	-1.0	-46.55	294.09	-1.66	-48.21
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)N(C)N=C1	REAL250004856935	0	38	-1.0	-44.69	315.31	2.71	-41.98
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)N(C)N=C1	REAL250004856936	0	33	-1.0	-46.05	286.50	-0.48	-46.53
C=CC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CCC1	REAL250004856937	0	35	-1.0	-46.90	296.88	1.89	-45.01
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)N(C)N=C1	REAL250004856938	0	36	-1.0	-44.48	301.70	-0.27	-44.75
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)N(C)N=C1	REAL250004856939	0	35	-1.0	-47.25	300.42	1.90	-45.35
CC1=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)N(C)N=C1	REAL250004856940	0	29	-1.0	-44.77	270.39	-0.24	-45.01
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856941	0	31	-1.0	-46.14	273.71	-0.56	-46.70
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)N(C)N=C1	REAL250004856942	0	35	-1.0	-45.92	296.04	1.83	-44.09
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)N(C)N=C1	REAL250004856943	0	33	-1.0	-51.92	296.75	0.48	-51.44
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)=NN1C	REAL250004856944	0	34	-1.0	-55.30	301.58	-0.12	-55.42
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=C(C)C=NN3C)C[C@@H]12	REAL250004856945	0	36	-1.0	-50.71	314.16	0.28	-50.43
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)N(C)N=C1	REAL250004856946	0	38	-1.0	-44.75	322.06	2.77	-41.98
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)N(C)N=C1	REAL250004856947	0	28	-1.0	-44.10	263.81	0.30	-43.80
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)N(C)N=C1	REAL250004856948	0	28	-1.0	-44.11	263.79	0.30	-43.81
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)N(C)N=C1	REAL250004856949	0	35	-1.0	-47.99	302.79	1.91	-46.08
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)N(C)N=C1	REAL250004856950	0	31	-1.0	-49.74	280.18	0.66	-49.08
CC1=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)N(C)N=C1	REAL250004856951	0	34	-1.0	-43.45	292.60	1.37	-42.08
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)N(C)N=C1	REAL250004856952	0	33	-1.0	-44.00	286.01	-0.88	-44.88
CC1=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)N(C)N=C1	REAL250004856953	0	34	-1.0	-44.78	285.03	1.23	-43.55
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)N(C)N=C1	REAL250004856954	0	35	-1.0	-46.49	292.99	-0.70	-47.19
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)N(C)N=C1	REAL250004856955	0	31	-1.0	-43.86	279.32	1.08	-42.78
CC1=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)N(C)N=C1	REAL250004856956	0	31	-1.0	-38.54	290.60	-0.16	-38.70
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)N(C)N=C1	REAL250004856957	0	37	-1.0	-45.58	317.79	1.39	-44.19
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)N(C)N=C1	REAL250004856958	0	36	-1.0	-47.54	308.10	1.07	-46.47
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)N(C)N=C1	REAL250004856959	0	38	-1.0	-46.28	312.03	2.16	-44.12
CC1=C(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)N(C)N=C1	REAL250004856960	0	38	-1.0	-47.54	314.38	2.59	-44.95
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)N(C)N=C1	REAL250004856961	0	36	-1.0	-43.87	307.28	1.41	-42.46
CC1=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)N(C)N=C1	REAL250004856962	0	30	-1.0	-49.29	276.79	1.18	-48.11
C#CCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856963	0	30	-1.0	-48.23	282.14	0.20	-48.03
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250004856964	0	30	-1.0	-47.11	275.15	1.26	-45.85
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)N(C)N=C1	REAL250004856965	0	29	-1.0	-43.55	266.14	-4.10	-47.65
CC1=C(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)N(C)N=C1	REAL250004856966	0	36	-1.0	-47.16	299.35	2.27	-44.89
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)N(C)N=C1	REAL250004856967	0	35	-1.0	-46.16	303.78	2.04	-44.12
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)=CN1C	REAL250004856968	0	35	-1.0	-54.80	307.77	1.69	-53.11
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)O1	REAL250004856969	0	30	-1.0	-45.97	278.54	-2.95	-48.92
CCCCCCOCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004856970	0	42	-1.0	-52.18	348.35	3.86	-48.32
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)S1	REAL250004856971	0	31	-1.0	-51.43	294.36	-1.29	-52.72
CCC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004856972	0	42	-1.0	-49.89	352.08	5.73	-44.16
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004856973	0	27	-1.0	-48.46	264.90	1.42	-47.04
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004856974	0	34	-1.0	-55.95	301.42	1.84	-54.11
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004856975	0	33	-1.0	-48.59	299.17	3.21	-45.38
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004856976	0	30	-1.0	-48.07	278.10	3.03	-45.04
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1F	REAL250004856977	0	34	-1.0	-53.21	301.04	2.30	-50.91
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004856978	0	33	-1.0	-54.76	296.69	3.17	-51.59
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004856979	0	34	-1.0	-53.86	302.28	3.00	-50.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004856980	0	36	-1.0	-59.18	314.31	-0.99	-60.17
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004856981	0	31	-1.0	-52.97	286.26	3.29	-49.68
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004856982	0	33	-1.0	-49.43	294.21	3.55	-45.88
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004856983	0	39	-1.0	-50.29	307.63	3.73	-46.56
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004856984	0	33	-1.0	-51.25	301.71	3.91	-47.34
CCC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004856985	0	40	-1.0	-54.06	339.61	4.72	-49.34
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004856986	0	37	-1.0	-53.59	318.12	3.95	-49.64
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004856987	0	30	-1.0	-46.76	278.24	3.04	-43.72
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004856988	0	37	-1.0	-54.85	316.11	2.84	-52.01
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004856989	0	40	-1.0	-49.92	338.70	3.59	-46.33
CN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C2=CC=CC=C21	REAL250004856990	0	37	-1.0	-64.13	319.55	4.50	-59.63
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004856991	0	32	-1.0	-57.19	291.68	0.84	-56.35
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C(C)S1	REAL250004856992	0	33	-1.0	-53.21	295.39	3.28	-49.93
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004856993	0	40	-1.0	-52.92	340.60	5.44	-47.48
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004856994	0	36	-1.0	-50.91	309.20	4.16	-46.75
CC1=CC=CC(OC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004856995	0	40	-1.0	-54.89	335.75	4.55	-50.34
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1F	REAL250004856996	0	33	-1.0	-51.08	292.11	3.62	-47.46
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=C1C	REAL250004856997	0	37	-1.0	-54.78	314.95	2.94	-51.84
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1F	REAL250004856998	0	30	-1.0	-54.14	286.70	3.46	-50.68
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004856999	0	42	-1.0	-54.41	351.30	5.91	-48.50
CC(C)(C)S(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004857000	0	35	-1.0	-55.47	312.70	1.22	-54.25
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004857001	0	33	-1.0	-48.92	292.52	-0.38	-49.30
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857002	0	36	-1.0	-51.59	312.60	3.21	-48.38
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004857003	0	37	-1.0	-52.54	293.81	3.33	-49.21
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004857004	0	30	-1.0	-54.43	277.95	3.37	-51.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004857005	0	30	-1.0	-49.17	271.82	2.98	-46.19
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004857006	0	30	-1.0	-49.35	282.14	3.43	-45.92
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004857007	0	30	-1.0	-49.37	278.03	2.59	-46.78
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004857008	0	35	-1.0	-58.97	307.52	3.15	-55.82
CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857009	0	42	-1.0	-54.30	341.53	5.23	-49.07
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004857010	0	32	-1.0	-45.24	293.59	3.58	-41.66
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)SC=C1	REAL250004857011	0	30	-1.0	-52.41	273.51	2.46	-49.95
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004857012	0	30	-1.0	-53.99	278.40	2.62	-51.37
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004857013	0	30	-1.0	-52.70	282.15	3.42	-49.28
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004857014	0	31	-1.0	-53.60	280.37	2.17	-51.43
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857015	0	34	-1.0	-53.13	294.83	2.22	-50.91
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004857016	0	30	-1.0	-59.37	269.97	2.95	-56.42
CC(=O)NC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857017	0	37	-1.0	-61.83	321.70	1.81	-60.02
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004857018	0	36	-1.0	-49.92	309.19	4.29	-45.63
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004857019	0	37	-1.0	-55.53	319.71	3.54	-51.99
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857020	0	39	-1.0	-54.19	325.57	4.82	-49.37
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004857021	0	36	-1.0	-47.33	315.61	4.36	-42.97
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(F)=C1	REAL250004857022	0	34	-1.0	-57.26	299.37	2.27	-54.99
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004857023	0	33	-1.0	-54.94	303.61	4.24	-50.70
CC1=CC2=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CN2C=C1	REAL250004857024	0	36	-1.0	-62.15	315.41	3.88	-58.27
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857025	0	37	-1.0	-56.83	320.48	2.63	-54.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2S1	REAL250004857026	0	35	-1.0	-52.16	310.75	4.32	-47.84
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004857027	0	31	-1.0	-51.58	289.01	1.72	-49.86
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857028	0	31	-1.0	-52.46	285.93	3.25	-49.21
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1(C)C	REAL250004857029	0	43	-1.0	-51.72	349.60	4.96	-46.76
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857030	0	40	-1.0	-51.52	338.70	3.59	-47.93
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857031	0	39	-1.0	-50.15	330.60	4.95	-45.20
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857032	0	34	-1.0	-57.37	294.89	2.20	-55.17
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857033	0	37	-1.0	-50.55	317.30	2.78	-47.77
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004857034	0	33	-1.0	-52.89	291.44	1.59	-51.30
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004857035	0	31	-1.0	-48.40	286.22	3.30	-45.10
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857036	0	33	-1.0	-53.61	281.47	3.52	-50.09
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857037	0	36	-1.0	-54.07	302.86	4.18	-49.89
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC(C)=C1	REAL250004857038	0	36	-1.0	-56.27	308.22	4.23	-52.04
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1	REAL250004857039	0	33	-1.0	-47.34	304.53	4.00	-43.34
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004857040	0	39	-1.0	-49.54	314.39	3.90	-45.64
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857041	0	37	-1.0	-53.26	316.68	3.16	-50.10
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004857042	0	30	-1.0	-53.35	271.83	2.97	-50.38
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004857043	0	33	-1.0	-47.60	294.21	3.55	-44.05
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004857044	0	30	-1.0	-52.56	276.36	3.02	-49.54
COC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857045	0	40	-1.0	-54.09	337.52	3.64	-50.45
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1C	REAL250004857046	0	39	-1.0	-51.92	326.21	4.68	-47.24
CC1=CC=CC(C)=C1OCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857047	0	40	-1.0	-54.85	338.47	4.74	-50.11
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004857048	0	33	-1.0	-57.17	299.63	4.15	-53.02
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C#N	REAL250004857049	0	35	-1.0	-60.25	316.55	4.23	-56.02
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)=C1	REAL250004857050	0	42	-1.0	-50.24	345.94	5.43	-44.81
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857051	0	39	-1.0	-54.57	329.68	2.27	-52.30
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=NN1C	REAL250004857052	0	33	-1.0	-53.46	285.37	1.04	-52.42
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857053	0	39	-1.0	-49.96	332.74	2.54	-47.42
CC(NC(=O)C(C)(C)C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857054	0	42	-1.0	-47.57	345.74	1.07	-46.50
CC(C)(C)C(=O)NCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857055	0	42	-1.0	-56.14	347.32	0.87	-55.27
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857056	0	36	-1.0	-48.08	311.43	1.30	-46.78
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004857057	0	32	-1.0	-57.88	282.86	1.61	-56.27
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004857058	0	32	-1.0	-67.25	289.13	1.75	-65.50
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857059	0	36	-1.0	-54.53	308.30	4.35	-50.18
COC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857060	0	38	-1.0	-54.43	327.20	3.30	-51.13
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)=C1	REAL250004857061	0	36	-1.0	-53.62	302.84	4.19	-49.43
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004857062	0	33	-1.0	-53.91	293.22	3.52	-50.39
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857063	0	37	-1.0	-53.76	316.79	3.99	-49.77
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857064	0	33	-1.0	-55.78	286.82	3.57	-52.21
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1C	REAL250004857065	0	36	-1.0	-56.34	303.79	4.11	-52.23
CC(C)(C)S(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004857066	0	33	-1.0	-48.71	301.44	2.18	-46.53
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857067	0	37	-1.0	-54.50	314.57	3.84	-50.66
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857068	0	37	-1.0	-52.71	317.30	2.78	-49.93
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004857069	0	42	-1.0	-49.60	329.98	4.46	-45.14
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004857070	0	36	-1.0	-50.51	320.92	4.16	-46.35
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004857071	0	36	-1.0	-54.43	318.24	3.96	-50.47
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004857072	0	36	-1.0	-53.67	311.18	3.39	-50.28
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857073	0	36	-1.0	-54.80	317.25	3.89	-50.91
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004857074	0	32	-1.0	-51.77	290.52	1.26	-50.51
CC(C)(C)S(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004857075	0	36	-1.0	-60.08	314.53	0.93	-59.15
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004857076	0	32	-1.0	-50.96	300.44	2.41	-48.55
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004857077	0	30	-1.0	-52.82	286.69	3.47	-49.35
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCN(C(N)=O)C1	REAL250004857078	0	39	-1.0	-56.20	317.65	-0.73	-56.93
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C(C)O1	REAL250004857079	0	33	-1.0	-53.56	288.06	2.39	-51.17
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857080	0	37	-1.0	-53.51	315.26	4.53	-48.98
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857081	0	37	-1.0	-54.02	318.12	3.95	-50.07
CC1=CC(OCC(=O)[N-]S(=O)(=O)C(C)(C)C)=CC(C)=C1	REAL250004857082	0	40	-1.0	-54.35	339.53	4.61	-49.74
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1C	REAL250004857083	0	40	-1.0	-54.40	335.11	4.49	-49.91
CC1=CC=C(OCCC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857084	0	40	-1.0	-49.12	339.07	3.79	-45.33
CCC1=CC=C(OCC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857085	0	40	-1.0	-53.33	339.60	4.71	-48.62
CC(C)(C)S(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C#N	REAL250004857086	0	35	-1.0	-61.16	316.94	3.68	-57.48
CC(C)(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004857087	0	34	-1.0	-50.15	303.12	3.33	-46.82
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004857088	0	27	-1.0	-47.91	273.62	2.45	-45.46
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857089	0	37	-1.0	-53.33	319.13	4.67	-48.66
CC(=O)N1CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004857090	0	40	-1.0	-55.86	324.26	1.82	-54.04
CC1=CC=CC2=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CN21	REAL250004857091	0	36	-1.0	-62.93	314.73	3.73	-59.20
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857092	0	36	-1.0	-51.10	304.55	3.97	-47.13
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004857093	0	36	-1.0	-70.86	314.44	-1.00	-71.86
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004857094	0	33	-1.0	-60.04	291.97	2.10	-57.94
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004857095	0	37	-1.0	-56.45	310.98	4.80	-51.65
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857096	0	38	-1.0	-47.85	326.32	3.05	-44.80
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857097	0	37	-1.0	-54.78	320.47	2.64	-52.14
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004857098	0	34	-1.0	-56.00	299.90	-0.31	-56.31
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2CCCC2=C1	REAL250004857099	0	40	-1.0	-52.34	333.31	5.39	-46.95
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004857100	0	36	-1.0	-52.83	314.76	4.32	-48.51
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)=C1	REAL250004857101	0	40	-1.0	-53.73	338.20	4.66	-49.07
CC(C)(C)S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004857102	0	28	-1.0	-52.52	271.66	1.56	-50.96
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004857103	0	40	-1.0	-52.13	319.49	5.60	-46.53
CC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857104	0	40	-1.0	-52.90	334.59	3.78	-49.12
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004857105	0	33	-1.0	-54.83	294.89	3.18	-51.65
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004857106	0	40	-1.0	-56.14	328.13	5.39	-50.75
CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857107	0	39	-1.0	-49.34	322.63	4.69	-44.65
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004857108	0	34	-1.0	-54.99	302.49	3.84	-51.15
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)OC2=CC=CC=C21	REAL250004857109	0	36	-1.0	-55.47	312.65	3.82	-51.65
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857110	0	36	-1.0	-50.20	320.17	3.57	-46.63
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857111	0	40	-1.0	-50.54	339.15	3.71	-46.83
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857112	0	37	-1.0	-53.25	319.12	4.68	-48.57
COC(=O)NCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857113	0	31	-1.0	-45.58	277.28	-2.41	-47.99
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1CCCS1(=O)=O	REAL250004857114	0	35	-1.0	-62.79	310.39	-1.70	-64.49
CCSCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857115	0	33	-1.0	-47.25	293.98	2.62	-44.63
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CN2C=CC=CC2=N1	REAL250004857116	0	36	-1.0	-65.37	313.90	4.08	-61.29
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004857117	0	33	-1.0	-54.44	291.24	2.41	-52.03
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004857118	0	34	-1.0	-65.73	299.92	-0.31	-66.04
CN1CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1=O	REAL250004857119	0	37	-1.0	-50.20	306.49	1.04	-49.16
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857120	0	38	-1.0	-52.76	329.59	3.74	-49.02
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857121	0	38	-1.0	-61.56	327.50	4.80	-56.76
CN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CC1=O	REAL250004857122	0	33	-1.0	-48.01	290.23	1.67	-46.34
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857123	0	37	-1.0	-53.02	313.29	2.77	-50.25
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=NN1C	REAL250004857124	0	36	-1.0	-54.03	307.70	1.77	-52.26
CCCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=NN1C	REAL250004857125	0	39	-1.0	-54.52	329.20	2.55	-51.97
CCC1=NNC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857126	0	33	-1.0	-48.34	289.93	0.52	-47.82
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004857127	0	37	-1.0	-51.45	305.70	1.59	-49.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004857128	0	32	-1.0	-51.62	272.91	-0.23	-51.85
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004857129	0	32	-1.0	-50.98	298.19	1.65	-49.33
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004857130	0	32	-1.0	-47.48	281.90	2.18	-45.30
CC(C)(C)S(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004857131	0	40	-1.0	-52.93	324.25	3.38	-49.55
CC(C)(C)S(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004857132	0	33	-1.0	-45.43	302.88	1.00	-44.43
CCOCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857133	0	36	-1.0	-51.21	304.81	1.30	-49.91
CC(C)OCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857134	0	36	-1.0	-47.76	303.58	1.28	-46.48
CC(C)(C)S(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004857135	0	41	-1.0	-50.60	340.39	0.99	-49.61
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857136	0	34	-1.0	-55.31	298.30	0.50	-54.81
CC(=O)C1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857137	0	38	-1.0	-52.14	329.09	3.90	-48.24
CN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(=O)NC1=O	REAL250004857138	0	33	-1.0	-53.02	293.63	-0.73	-53.75
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004857139	0	36	-1.0	-57.39	304.07	2.75	-54.64
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004857140	0	30	-1.0	-43.52	282.36	2.12	-41.40
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857141	0	34	-1.0	-50.42	300.37	1.64	-48.78
CC(C)(C)C1=NNC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857142	0	39	-1.0	-48.74	328.82	1.66	-47.08
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004857143	0	34	-1.0	-68.08	305.01	3.40	-64.68
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857144	0	33	-1.0	-55.10	286.82	3.58	-51.52
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004857145	0	36	-1.0	-56.26	311.51	5.16	-51.10
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857146	0	37	-1.0	-60.99	314.60	4.21	-56.78
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1C	REAL250004857147	0	36	-1.0	-54.27	298.29	4.06	-50.21
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004857148	0	30	-1.0	-48.96	277.78	2.43	-46.53
CCCCC(CC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857149	0	41	-1.0	-50.56	326.88	4.03	-46.53
COC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857150	0	38	-1.0	-58.38	326.08	3.36	-55.02
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004857151	0	34	-1.0	-59.55	307.68	4.07	-55.48
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004857152	0	40	-1.0	-52.49	324.82	5.54	-46.95
CC(C)(C)S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004857153	0	38	-1.0	-48.74	318.69	3.32	-45.42
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004857154	0	36	-1.0	-59.07	306.87	5.12	-53.95
CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857155	0	39	-1.0	-50.63	318.45	5.21	-45.42
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857156	0	37	-1.0	-52.40	321.28	-0.84	-53.24
CC(=O)NCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857157	0	33	-1.0	-56.90	288.59	-1.19	-58.09
CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857158	0	40	-1.0	-52.57	338.18	3.96	-48.61
COCCSCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857159	0	34	-1.0	-49.16	305.98	0.90	-48.26
CC(C)(C)S(=O)(=O)[N-]C(=O)COC1=CC=CC(C#N)=C1	REAL250004857160	0	35	-1.0	-53.64	317.56	3.67	-49.97
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004857161	0	45	-1.0	-49.84	351.47	5.23	-44.61
CCC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857162	0	40	-1.0	-54.91	329.30	4.42	-50.49
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857163	0	31	-1.0	-45.61	271.81	1.49	-44.12
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857164	0	34	-1.0	-45.39	290.61	2.18	-43.21
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857165	0	37	-1.0	-47.17	314.75	2.74	-44.43
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1	REAL250004857166	0	40	-1.0	-52.22	339.16	3.87	-48.35
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857167	0	33	-1.0	-47.77	286.73	-0.98	-48.75
CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857168	0	42	-1.0	-50.81	339.94	5.97	-44.84
CC(=O)NCCCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857169	0	42	-1.0	-54.32	353.09	1.17	-53.15
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004857170	0	37	-1.0	-52.28	307.62	5.27	-47.01
C=CCSCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857171	0	31	-1.0	-50.65	285.12	2.38	-48.27
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C(C)O1	REAL250004857172	0	36	-1.0	-56.26	313.15	3.05	-53.21
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N1C	REAL250004857173	0	34	-1.0	-56.33	289.01	3.23	-53.10
CN1C=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857174	0	33	-1.0	-52.81	299.05	3.45	-49.36
CN1C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=C1[N+](=O)[O-]	REAL250004857175	0	33	-1.0	-44.01	294.57	4.17	-39.84
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004857176	0	34	-1.0	-54.98	303.41	0.69	-54.29
CC1=CC=C(OC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857177	0	40	-1.0	-54.45	335.99	4.51	-49.94
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857178	0	34	-1.0	-56.97	301.14	3.85	-53.12
COC1=CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=C1C	REAL250004857179	0	40	-1.0	-51.48	337.37	3.52	-47.96
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1	REAL250004857180	0	37	-1.0	-48.25	330.05	4.68	-43.57
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857181	0	33	-1.0	-50.03	287.86	3.59	-46.44
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004857182	0	35	-1.0	-53.75	301.31	2.74	-51.01
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004857183	0	34	-1.0	-48.66	298.41	1.29	-47.37
CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)CC(C)(C)C	REAL250004857184	0	44	-1.0	-49.20	333.73	4.01	-45.19
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C(C)N1C	REAL250004857185	0	37	-1.0	-60.20	309.80	3.36	-56.84
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004857186	0	33	-1.0	-49.49	289.95	2.40	-47.09
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004857187	0	33	-1.0	-48.91	299.42	3.38	-45.53
CC(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857188	0	42	-1.0	-54.50	346.54	5.59	-48.91
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857189	0	34	-1.0	-52.34	305.47	3.91	-48.43
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857190	0	32	-1.0	-48.56	286.58	1.66	-46.90
CC(C)(C)S(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004857191	0	37	-1.0	-54.05	322.27	3.76	-50.29
CC(OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857192	0	40	-1.0	-54.93	342.49	4.47	-50.46
CC(C)(C)S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004857193	0	37	-1.0	-53.06	307.31	2.77	-50.29
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857194	0	36	-1.0	-47.38	307.31	-0.16	-47.54
CC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857195	0	33	-1.0	-52.01	307.64	1.46	-50.55
CC(C)(C)S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004857196	0	33	-1.0	-48.86	290.18	1.46	-47.40
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004857197	0	38	-1.0	-51.82	323.69	3.31	-48.51
CN(CC(=O)[N-]S(=O)(=O)C(C)(C)C)S(C)(=O)=O	REAL250004857198	0	34	-1.0	-45.91	302.14	-2.01	-47.92
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857199	0	33	-1.0	-56.71	284.68	0.56	-56.15
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004857200	0	40	-1.0	-51.09	340.90	1.20	-49.89
CC(C)SCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857201	0	33	-1.0	-51.16	290.58	2.45	-48.71
CCCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857202	0	40	-1.0	-57.09	338.25	3.93	-53.16
CCCCSCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857203	0	36	-1.0	-50.45	315.31	3.40	-47.05
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004857204	0	30	-1.0	-54.00	276.38	3.02	-50.98
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C2CC3CC(C2)CC1C3	REAL250004857205	0	44	-1.0	-53.58	324.39	4.58	-49.00
CC1=CC(OCC(=O)[N-]S(=O)(=O)C(C)(C)C)=NO1	REAL250004857206	0	33	-1.0	-54.64	296.54	0.22	-54.42
CON=CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857207	0	37	-1.0	-54.16	328.86	3.01	-51.15
COC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857208	0	34	-1.0	-56.43	299.15	3.37	-53.06
CC(C)(C)S(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004857209	0	36	-1.0	-58.15	313.00	2.55	-55.60
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004857210	0	38	-1.0	-57.42	324.51	-2.40	-59.82
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857211	0	36	-1.0	-51.58	307.18	2.93	-48.65
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857212	0	35	-1.0	-50.20	304.93	2.25	-47.95
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857213	0	39	-1.0	-46.76	325.19	0.23	-46.53
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857214	0	35	-1.0	-49.39	308.00	2.40	-46.99
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004857215	0	38	-1.0	-52.83	316.87	2.01	-50.82
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857216	0	38	-1.0	-49.89	328.24	3.03	-46.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004857217	0	33	-1.0	-72.02	292.06	1.68	-70.34
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004857217	1	33	-1.0	-57.92	289.84	1.68	-56.24
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004857218	0	27	-1.0	-46.07	271.30	2.30	-43.77
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004857219	0	34	-1.0	-54.77	314.47	2.85	-51.92
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004857220	0	33	-1.0	-53.52	299.92	3.41	-50.11
COC1=CC=C(C)C=C1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857221	0	40	-1.0	-55.28	337.52	3.50	-51.78
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1C	REAL250004857222	0	40	-1.0	-60.02	331.54	4.25	-55.77
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857223	0	37	-1.0	-60.75	314.14	3.96	-56.79
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004857224	0	36	-1.0	-51.02	309.57	-0.92	-51.94
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004857225	0	32	-1.0	-64.73	289.63	4.36	-60.37
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004857226	0	32	-1.0	-54.59	293.61	3.57	-51.02
CCCCCCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857227	0	44	-1.0	-49.49	356.78	5.17	-44.32
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857228	0	34	-1.0	-60.39	292.75	3.30	-57.09
CCCCCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857229	0	41	-1.0	-49.36	335.28	4.39	-44.97
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)C1)C2	REAL250004857230	0	44	-1.0	-54.85	329.97	4.70	-50.15
CCCCCCCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857231	0	47	-1.0	-49.39	378.27	5.95	-43.44
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004857232	0	39	-1.0	-52.24	320.52	4.38	-47.86
COC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857233	0	37	-1.0	-55.26	319.93	3.55	-51.71
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004857234	0	39	-1.0	-51.04	330.69	5.07	-45.97
COC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857235	0	36	-1.0	-59.31	320.19	3.56	-55.75
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857236	0	36	-1.0	-48.51	308.77	1.06	-47.45
CC(C)(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1	REAL250004857237	0	35	-1.0	-50.73	317.53	3.68	-47.05
CCC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857238	0	40	-1.0	-54.10	338.41	4.74	-49.36
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004857239	0	33	-1.0	-62.61	294.15	3.23	-59.38
CCCSCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857240	0	33	-1.0	-50.51	293.81	2.62	-47.89
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=N1	REAL250004857241	0	33	-1.0	-52.10	292.78	-0.39	-52.49
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004857242	0	29	-1.0	-48.22	277.45	1.55	-46.67
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004857243	0	32	-1.0	-64.48	288.95	-2.60	-67.08
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004857244	0	32	-1.0	-59.31	298.47	2.60	-56.71
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004857245	0	33	-1.0	-60.12	290.78	2.15	-57.97
CC(C)(C)S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004857246	0	38	-1.0	-51.91	308.78	4.36	-47.55
CC(C)(C)S(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004857247	0	33	-1.0	-45.91	307.26	1.97	-43.94
CC(=CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857248	0	37	-1.0	-51.23	317.75	4.75	-46.48
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857249	0	33	-1.0	-50.51	285.82	1.63	-48.88
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857250	0	37	-1.0	-57.32	316.75	3.13	-54.19
CN1C=C(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004857251	0	36	-1.0	-51.57	312.01	2.07	-49.50
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004857252	0	26	-1.0	-51.77	265.51	0.39	-51.38
CC(C)(C)CC(=O)NCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857253	0	42	-1.0	-45.53	339.94	0.87	-44.66
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OCOC2=C1	REAL250004857254	0	36	-1.0	-51.45	313.86	2.14	-49.31
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)SC=C1	REAL250004857255	0	36	-1.0	-53.41	313.22	3.73	-49.68
COC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857256	0	40	-1.0	-51.59	334.21	3.28	-48.31
CCCCSC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857257	0	39	-1.0	-51.66	333.76	3.97	-47.69
CC(C)(C)S(=O)(=O)[N-]C(=O)CCOCC1=CC=CC=C1	REAL250004857258	0	40	-1.0	-48.79	343.22	3.58	-45.21
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004857259	0	37	-1.0	-52.99	320.96	4.96	-48.03
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC2=C1	REAL250004857260	0	36	-1.0	-54.44	316.27	3.86	-50.58
CN1C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC2=CC=CC=C21	REAL250004857261	0	37	-1.0	-54.15	315.16	4.83	-49.32
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004857262	0	32	-1.0	-49.87	293.98	1.40	-48.47
CC(C)CCSCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857263	0	39	-1.0	-50.32	332.88	3.91	-46.41
CCOC(CC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857264	0	36	-1.0	-52.19	303.60	2.29	-49.90
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC#N	REAL250004857265	0	35	-1.0	-65.51	313.96	3.99	-61.52
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857266	0	39	-1.0	-53.35	324.19	2.90	-50.45
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2O1	REAL250004857267	0	36	-1.0	-54.99	315.68	4.01	-50.98
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004857268	0	33	-1.0	-50.25	299.91	3.39	-46.86
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)SC=C1	REAL250004857269	0	33	-1.0	-52.64	293.99	3.18	-49.46
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CS1	REAL250004857270	0	31	-1.0	-62.38	292.43	-1.41	-63.79
CC(C)(C)S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004857271	0	29	-1.0	-65.14	269.31	-2.40	-67.54
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004857272	0	37	-1.0	-57.01	307.91	4.75	-52.26
CCOC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857273	0	40	-1.0	-55.46	341.99	4.47	-50.99
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857274	0	39	-1.0	-55.73	329.42	2.46	-53.27
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004857275	0	33	-1.0	-52.79	297.12	0.43	-52.36
CCC1=NC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)=CS1	REAL250004857276	0	35	-1.0	-56.23	314.71	2.10	-54.13
CC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC2)=C1	REAL250004857277	0	40	-1.0	-52.94	329.09	5.94	-47.00
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857278	0	37	-1.0	-53.74	314.25	2.99	-50.75
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857279	0	42	-1.0	-50.57	324.62	4.20	-46.37
COCC1=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CS1	REAL250004857280	0	33	-1.0	-57.30	306.73	-0.53	-57.83
CC(C)(C)S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004857281	0	40	-1.0	-49.02	327.22	4.75	-44.27
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004857282	0	32	-1.0	-51.98	295.00	1.43	-50.55
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(=O)N1	REAL250004857283	0	33	-1.0	-67.04	289.61	0.73	-66.31
COCCOCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857284	0	37	-1.0	-49.54	316.94	-0.20	-49.74
CC(OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857285	0	40	-1.0	-54.93	342.49	4.47	-50.46
CC(C)(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004857286	0	42	-1.0	-47.78	333.19	4.95	-42.83
CC(=CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=C(F)C=C1	REAL250004857287	0	37	-1.0	-48.38	324.16	4.82	-43.56
CCCCOC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857288	0	39	-1.0	-52.99	325.57	2.99	-50.00
CC(C)CCOCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857289	0	39	-1.0	-52.17	322.92	2.81	-49.36
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857290	0	42	-1.0	-52.85	343.15	3.51	-49.34
COCCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857291	0	36	-1.0	-48.82	304.45	1.12	-47.70
CC(C)(C)S(=O)(=O)[N-]C(=O)COCCC1=CC=CC=C1	REAL250004857292	0	40	-1.0	-52.70	343.76	4.54	-48.16
CC(OCC1CCCO1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857293	0	41	-1.0	-59.50	339.66	1.90	-57.60
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004857294	0	33	-1.0	-57.06	302.92	1.95	-55.11
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857295	0	37	-1.0	-52.86	316.90	2.78	-50.08
CC1=C2OC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC2=CC=C1	REAL250004857296	0	36	-1.0	-55.34	316.32	3.84	-51.50
CN1N=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1C1CC1	REAL250004857297	0	37	-1.0	-53.94	313.41	2.41	-51.53
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004857298	0	35	-1.0	-53.76	301.41	2.20	-51.56
CC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004857299	0	29	-1.0	-52.17	273.51	0.68	-51.49
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCO2	REAL250004857300	0	36	-1.0	-60.28	307.64	3.01	-57.27
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004857301	0	30	-1.0	-55.54	284.15	1.19	-54.35
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004857302	0	35	-1.0	-51.39	312.00	2.01	-49.38
CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCCCC1	REAL250004857303	0	45	-1.0	-49.22	342.48	4.83	-44.39
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004857304	0	33	-1.0	-48.51	297.32	-2.04	-50.55
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004857305	0	30	-1.0	-47.08	273.40	2.58	-44.50
CN1C=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004857306	0	33	-1.0	-52.73	290.61	1.27	-51.46
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857307	0	36	-1.0	-51.10	307.31	2.47	-48.63
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857308	0	36	-1.0	-51.35	309.20	4.15	-47.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004857309	0	39	-1.0	-50.95	300.74	3.46	-47.49
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004857310	0	34	-1.0	-46.94	308.65	3.87	-43.07
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004857311	0	30	-1.0	-58.34	276.27	3.02	-55.32
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004857312	0	37	-1.0	-49.58	294.80	1.01	-48.57
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1C	REAL250004857313	0	39	-1.0	-55.77	332.42	2.43	-53.34
CC1CCCC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004857314	0	42	-1.0	-50.31	321.44	4.11	-46.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1	REAL250004857315	0	33	-1.0	-52.34	297.57	3.78	-48.56
CC(C)C1=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CS1	REAL250004857316	0	35	-1.0	-56.59	314.20	1.75	-54.84
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1	REAL250004857317	0	33	-1.0	-48.87	304.53	3.99	-44.88
CC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004857318	0	40	-1.0	-53.16	334.31	5.15	-48.01
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857319	0	38	-1.0	-50.61	316.78	2.61	-48.00
CC1=NN2C=CC=NC2=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857320	0	35	-1.0	-67.93	311.34	2.25	-65.68
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004857321	0	38	-1.0	-51.65	310.69	3.72	-47.93
CCC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857322	0	42	-1.0	-51.34	347.61	5.44	-45.90
CCSC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)C	REAL250004857323	0	39	-1.0	-52.24	324.63	3.78	-48.46
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857324	0	41	-1.0	-48.96	322.89	3.76	-45.20
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857325	0	47	-1.0	-49.02	370.23	5.59	-43.43
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857326	0	33	-1.0	-59.43	291.37	3.62	-55.81
CC(C)(C)S(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004857327	0	37	-1.0	-56.71	313.87	1.56	-55.15
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857328	0	39	-1.0	-51.69	325.97	4.64	-47.05
CN1N=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1C(F)F	REAL250004857329	0	33	-1.0	-51.69	292.26	1.18	-50.51
CC1=CC=C(C(C)(C)C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857330	0	42	-1.0	-52.40	341.64	5.07	-47.33
CC(C)CCC(=O)NCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857331	0	42	-1.0	-46.21	347.32	1.05	-45.16
CC(C)OC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857332	0	40	-1.0	-61.50	332.52	4.82	-56.68
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004857333	0	40	-1.0	-51.62	312.63	4.04	-47.58
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004857334	0	34	-1.0	-54.94	302.21	3.88	-51.06
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004857335	0	36	-1.0	-56.61	311.69	2.26	-54.35
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857336	0	40	-1.0	-57.98	338.06	1.64	-56.34
COC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)SC=C1	REAL250004857337	0	31	-1.0	-61.18	284.80	2.04	-59.14
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857338	0	39	-1.0	-51.71	326.12	4.68	-47.03
CNC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004857339	0	36	-1.0	-48.95	319.25	-0.56	-49.51
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1Cl	REAL250004857340	0	33	-1.0	-51.27	300.84	4.00	-47.27
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=O	REAL250004857341	0	33	-1.0	-69.80	288.38	2.03	-67.77
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004857342	0	33	-1.0	-60.68	299.57	3.84	-56.84
CCC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857343	0	42	-1.0	-49.88	343.00	5.33	-44.55
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004857344	0	37	-1.0	-51.86	310.11	4.55	-47.31
COC(=O)NCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857345	0	34	-1.0	-52.47	299.41	-1.78	-54.25
CC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004857346	0	40	-1.0	-56.88	323.73	1.76	-55.12
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004857347	0	36	-1.0	-57.54	316.48	3.09	-54.45
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857348	0	39	-1.0	-50.10	324.57	4.76	-45.34
COC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857349	0	40	-1.0	-56.81	340.55	1.61	-55.20
COC(=O)NCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857350	0	37	-1.0	-49.99	320.91	-0.98	-50.97
CSC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)SC=C1	REAL250004857351	0	31	-1.0	-56.84	293.87	2.82	-54.02
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004857352	0	37	-1.0	-50.74	303.68	3.71	-47.03
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857353	0	41	-1.0	-49.66	326.01	3.73	-45.93
COC(=O)CSCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857354	0	36	-1.0	-49.32	327.77	2.65	-46.67
CCC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)C	REAL250004857355	0	41	-1.0	-50.44	315.25	3.46	-46.98
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004857356	0	33	-1.0	-51.87	304.67	2.38	-49.49
CN1N=NC2=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=C21	REAL250004857357	0	35	-1.0	-56.20	309.35	1.36	-54.84
COC(C)(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857358	0	40	-1.0	-53.04	324.66	2.75	-50.29
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=C1F	REAL250004857359	0	33	-1.0	-49.68	292.10	3.61	-46.07
COC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)=NN1C	REAL250004857360	0	37	-1.0	-56.71	325.01	-0.08	-56.79
CC(C)(C)S(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004857361	0	38	-1.0	-57.82	319.44	1.18	-56.64
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004857362	0	33	-1.0	-57.92	293.53	3.14	-54.78
CC(C)(C)S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004857363	0	35	-1.0	-51.00	299.62	2.45	-48.55
COC(=O)N[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)C	REAL250004857364	0	40	-1.0	-46.60	328.93	-0.09	-46.69
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1C	REAL250004857365	0	40	-1.0	-53.89	336.73	3.89	-50.00
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004857366	0	38	-1.0	-52.21	315.84	2.01	-50.20
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004857367	0	35	-1.0	-63.69	312.92	-1.18	-64.87
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857368	0	33	-1.0	-54.75	287.95	1.16	-53.59
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004857369	0	31	-1.0	-52.10	291.21	1.98	-50.12
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857370	0	39	-1.0	-50.34	325.60	4.76	-45.58
CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004857371	0	33	-1.0	-53.00	291.35	1.47	-51.53
COC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004857372	0	32	-1.0	-46.56	287.42	-2.42	-48.98
CCCCOCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857373	0	36	-1.0	-52.15	305.36	2.30	-49.85
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1	REAL250004857374	0	32	-1.0	-47.80	299.50	2.12	-45.68
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004857375	0	32	-1.0	-47.03	286.42	4.18	-42.85
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC1	REAL250004857376	0	37	-1.0	-50.16	308.39	0.49	-49.67
CC1CCCCC1OCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857377	0	43	-1.0	-54.48	341.98	4.13	-50.35
CC(C)NC(=O)CCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857378	0	42	-1.0	-60.97	351.01	1.24	-59.73
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004857379	0	37	-1.0	-48.84	298.69	1.34	-47.50
CCC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857380	0	42	-1.0	-54.17	344.44	5.33	-48.84
COC(=O)NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)C	REAL250004857381	0	40	-1.0	-46.53	329.26	0.04	-46.49
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004857382	0	32	-1.0	-51.42	293.49	1.31	-50.11
CC1=NN=C2C=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CN12	REAL250004857383	0	35	-1.0	-47.34	308.27	4.01	-43.33
CSCC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857384	0	33	-1.0	-47.70	290.93	2.30	-45.40
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1F	REAL250004857385	0	36	-1.0	-51.22	309.76	4.02	-47.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004857386	0	35	-1.0	-59.45	302.11	3.18	-56.27
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857387	0	39	-1.0	-60.65	330.38	0.44	-60.21
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)=C1	REAL250004857388	0	37	-1.0	-52.19	310.84	2.83	-49.36
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004857389	0	38	-1.0	-50.09	329.42	4.11	-45.98
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004857390	0	34	-1.0	-52.43	292.86	4.03	-48.40
CC1CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004857391	0	39	-1.0	-51.48	310.80	3.65	-47.83
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=CO1	REAL250004857392	0	35	-1.0	-55.56	302.15	-0.50	-56.06
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857393	0	39	-1.0	-51.74	332.16	2.60	-49.14
CC1=NC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)=CS1	REAL250004857394	0	35	-1.0	-51.77	315.44	2.01	-49.76
CC(=CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1C	REAL250004857395	0	40	-1.0	-51.52	335.27	5.31	-46.21
CC(C)(C)S(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004857396	0	38	-1.0	-53.61	315.46	0.99	-52.62
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857397	0	44	-1.0	-50.23	345.27	4.64	-45.59
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004857398	0	40	-1.0	-50.36	329.24	5.21	-45.15
CC1CCCC(OCC(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004857399	0	43	-1.0	-54.51	343.02	4.09	-50.42
CC1=CC=CC=C1C(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857400	0	42	-1.0	-49.29	340.07	5.23	-44.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CSC2=CC=CC=C21	REAL250004857401	0	35	-1.0	-52.10	310.48	4.26	-47.84
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004857402	0	34	-1.0	-48.24	289.35	2.79	-45.45
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004857403	0	36	-1.0	-60.33	309.27	1.93	-58.40
CC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857404	0	45	-1.0	-52.08	346.44	5.00	-47.08
CC1CCC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004857405	0	42	-1.0	-50.30	321.44	4.12	-46.18
CC1=NOC(COCC(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004857406	0	35	-1.0	-56.09	313.85	-0.64	-56.73
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857407	0	42	-1.0	-51.61	330.04	4.42	-47.19
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857408	0	45	-1.0	-50.59	343.72	5.60	-44.99
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004857409	0	40	-1.0	-50.93	323.80	2.41	-48.52
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857410	0	43	-1.0	-53.45	348.90	4.28	-49.17
CC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857411	0	43	-1.0	-53.46	344.80	4.11	-49.35
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857412	0	37	-1.0	-46.37	312.43	2.13	-44.24
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857413	0	47	-1.0	-50.32	370.01	5.61	-44.71
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857414	0	40	-1.0	-53.85	324.10	3.41	-50.44
COC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857415	0	40	-1.0	-51.75	334.20	3.29	-48.46
CC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C(C)C)=N1	REAL250004857416	0	40	-1.0	-47.15	332.58	2.92	-44.23
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004857417	0	35	-1.0	-47.62	281.20	0.79	-46.83
COC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)SC(C)=C1	REAL250004857418	0	34	-1.0	-62.08	306.63	2.83	-59.25
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857419	0	37	-1.0	-66.18	321.85	1.19	-64.99
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CC1	REAL250004857420	0	37	-1.0	-49.72	314.04	5.34	-44.38
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=NN1CC	REAL250004857421	0	38	-1.0	-55.58	324.63	1.16	-54.42
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC(F)=C1	REAL250004857422	0	36	-1.0	-48.13	311.12	4.06	-44.07
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=NN1C	REAL250004857423	0	32	-1.0	-55.09	280.44	-0.45	-55.54
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CS1	REAL250004857424	0	33	-1.0	-50.07	296.67	3.21	-46.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CC1	REAL250004857425	0	37	-1.0	-57.07	323.93	4.83	-52.24
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004857426	0	30	-1.0	-54.29	284.11	2.15	-52.14
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857427	0	39	-1.0	-51.74	326.13	4.67	-47.07
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CSC=C1	REAL250004857428	0	33	-1.0	-49.89	295.77	3.03	-46.86
CCOC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=N1	REAL250004857429	0	36	-1.0	-52.22	314.63	0.54	-51.68
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=CO1	REAL250004857430	0	32	-1.0	-54.86	282.14	-1.12	-55.98
CCCCSCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857431	0	39	-1.0	-47.14	336.98	4.20	-42.94
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=CC=C1	REAL250004857432	0	42	-1.0	-50.85	340.78	5.09	-45.76
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004857433	0	40	-1.0	-51.78	324.89	4.40	-47.38
CSCCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857434	0	36	-1.0	-48.59	315.51	3.28	-45.31
CN1C=CC2=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CC=C21	REAL250004857435	0	37	-1.0	-64.11	316.93	4.62	-59.49
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857436	0	42	-1.0	-60.65	351.88	1.20	-59.45
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857437	0	32	-1.0	-61.97	300.75	2.33	-59.64
CC1=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C2C=CC=CN12	REAL250004857438	0	36	-1.0	-69.39	313.40	3.84	-65.55
CC1CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004857439	0	39	-1.0	-51.23	304.27	3.46	-47.77
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004857440	0	33	-1.0	-60.75	292.30	2.56	-58.19
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004857441	0	42	-1.0	-51.81	311.31	3.92	-47.89
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CO1	REAL250004857442	0	33	-1.0	-53.26	288.63	2.69	-50.57
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857443	0	33	-1.0	-51.07	293.23	3.64	-47.43
CC1CCC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004857444	0	40	-1.0	-51.46	327.16	2.33	-49.13
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004857445	0	35	-1.0	-50.95	316.46	2.24	-48.71
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857446	0	44	-1.0	-50.28	352.45	4.90	-45.38
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004857447	0	32	-1.0	-51.51	297.07	2.34	-49.17
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004857448	0	40	-1.0	-50.31	321.11	2.07	-48.24
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004857449	0	36	-1.0	-54.65	310.56	3.50	-51.15
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004857450	0	42	-1.0	-49.72	335.89	4.68	-45.04
CN1N=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1C1CC1	REAL250004857451	0	37	-1.0	-61.51	319.57	2.55	-58.96
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857452	0	32	-1.0	-50.59	276.62	1.75	-48.84
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Cl	REAL250004857453	0	30	-1.0	-53.34	283.81	3.43	-49.91
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857454	0	44	-1.0	-48.90	348.73	4.81	-44.09
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCCC1	REAL250004857455	0	39	-1.0	-51.26	309.67	3.65	-47.61
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(F)=C1	REAL250004857456	0	33	-1.0	-59.07	291.37	3.63	-55.44
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857457	0	30	-1.0	-52.65	273.47	2.40	-50.25
CC(C)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857458	0	42	-1.0	-50.79	336.55	5.73	-45.06
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1F	REAL250004857459	0	33	-1.0	-50.41	299.65	3.58	-46.83
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004857460	0	28	-1.0	-46.31	278.21	2.41	-43.90
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004857461	0	33	-1.0	-55.06	287.64	2.27	-52.79
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)OC1=CC=CC=C1	REAL250004857462	0	40	-1.0	-52.41	324.99	4.08	-48.33
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(N)=O)N=N1	REAL250004857463	0	33	-1.0	-64.66	301.85	-3.85	-68.51
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857464	0	36	-1.0	-54.53	322.46	3.70	-50.83
C=CCOCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857465	0	37	-1.0	-51.42	317.71	1.88	-49.54
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004857466	0	43	-1.0	-52.61	337.96	5.09	-47.52
CC(C)CC(=O)NCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857467	0	42	-1.0	-56.16	347.11	0.98	-55.18
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004857468	0	35	-1.0	-58.18	301.21	3.32	-54.86
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004857469	0	29	-1.0	-44.06	267.42	1.66	-42.40
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004857470	0	42	-1.0	-50.05	319.35	4.11	-45.94
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CN(C)N=C1	REAL250004857471	0	36	-1.0	-54.64	309.56	1.82	-52.82
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857472	0	44	-1.0	-51.38	346.93	4.52	-46.86
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004857473	0	33	-1.0	-50.44	289.93	2.24	-48.20
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857474	0	41	-1.0	-49.59	316.42	3.50	-46.09
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004857475	0	40	-1.0	-49.05	321.04	2.08	-46.97
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857476	0	32	-1.0	-56.26	277.29	1.62	-54.64
CN1N=CC2=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CN=C21	REAL250004857477	0	35	-1.0	-49.87	309.89	2.03	-47.84
CC(C)(C)S(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004857478	0	41	-1.0	-47.85	336.41	0.81	-47.04
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004857479	0	39	-1.0	-51.29	307.74	4.02	-47.27
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C(F)C=C1F	REAL250004857480	0	33	-1.0	-52.69	296.64	3.66	-49.03
CC1=NOC(C(F)F)=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857481	0	32	-1.0	-51.92	299.72	1.94	-49.98
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004857482	0	37	-1.0	-49.06	304.47	1.31	-47.75
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004857483	0	28	-1.0	-50.38	277.54	2.22	-48.16
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857484	0	39	-1.0	-50.56	326.07	2.91	-47.65
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=NN1C	REAL250004857485	0	39	-1.0	-61.17	328.70	2.29	-58.88
COC1=CSC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857486	0	31	-1.0	-52.99	287.10	1.15	-51.84
CC(=O)N1CCC(C)(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004857487	0	40	-1.0	-53.36	329.20	1.54	-51.82
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857488	0	44	-1.0	-49.38	352.84	4.89	-44.49
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004857489	0	36	-1.0	-49.89	311.86	3.22	-46.67
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004857490	0	33	-1.0	-54.58	293.44	-0.48	-55.06
CC(C)(C)S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004857491	0	35	-1.0	-55.66	297.82	0.17	-55.49
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004857492	0	37	-1.0	-53.07	303.58	3.71	-49.36
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004857493	0	30	-1.0	-45.29	267.75	1.95	-43.34
CN1N=C2CCCCC2=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857494	0	40	-1.0	-52.62	325.13	3.43	-49.19
COCCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCC1	REAL250004857495	0	43	-1.0	-50.96	333.68	3.07	-47.89
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857496	0	41	-1.0	-52.71	314.31	3.14	-49.57
COCCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC1	REAL250004857497	0	40	-1.0	-52.23	324.58	1.89	-50.34
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857498	0	42	-1.0	-54.15	344.02	5.48	-48.67
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004857499	0	30	-1.0	-57.12	286.15	3.44	-53.68
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004857500	0	33	-1.0	-49.47	299.66	3.59	-45.88
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004857501	0	33	-1.0	-47.13	300.51	3.60	-43.53
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004857502	0	33	-1.0	-54.82	298.43	3.53	-51.29
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004857503	0	40	-1.0	-53.55	340.98	5.74	-47.81
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004857504	0	33	-1.0	-53.63	299.55	3.58	-50.05
CC(C)CC(C)OCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857505	0	45	-1.0	-48.05	363.06	3.43	-44.62
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004857506	0	37	-1.0	-53.80	301.91	2.35	-51.45
CCN(CC)C(=O)CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857507	0	42	-1.0	-50.43	346.95	2.69	-47.74
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=C1F	REAL250004857508	0	34	-1.0	-49.70	301.11	2.26	-47.44
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857509	0	33	-1.0	-51.25	303.55	4.07	-47.18
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NN(C2CCCC2)C=C1	REAL250004857510	0	40	-1.0	-59.31	332.03	3.21	-56.10
CC(C)CC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCC1	REAL250004857511	0	45	-1.0	-51.33	339.30	4.66	-46.67
COCC(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857512	0	36	-1.0	-50.21	298.95	0.94	-49.27
CCCCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)C	REAL250004857513	0	47	-1.0	-49.88	359.95	5.64	-44.24
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCCC1	REAL250004857514	0	40	-1.0	-51.28	329.56	4.01	-47.27
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857515	0	36	-1.0	-50.85	306.07	2.67	-48.18
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004857516	0	32	-1.0	-50.52	282.63	1.70	-48.82
CCOCCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC1	REAL250004857517	0	43	-1.0	-52.72	346.43	2.85	-49.87
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004857518	0	42	-1.0	-51.18	323.93	3.93	-47.25
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857519	0	36	-1.0	-53.00	299.98	4.22	-48.78
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004857520	0	34	-1.0	-49.71	286.87	-0.95	-50.66
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004857521	0	34	-1.0	-46.25	300.77	-0.12	-46.37
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857522	0	32	-1.0	-51.11	276.67	1.70	-49.41
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004857523	0	33	-1.0	-48.93	304.80	1.62	-47.31
CC1=CC(F)=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1F	REAL250004857524	0	33	-1.0	-53.84	296.65	3.66	-50.18
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004857525	0	36	-1.0	-52.00	320.14	-0.69	-52.69
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004857526	0	38	-1.0	-57.75	321.37	2.84	-54.91
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004857527	0	29	-1.0	-47.24	266.81	1.18	-46.06
CCCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC1	REAL250004857528	0	39	-1.0	-53.46	312.40	3.59	-49.87
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857529	0	32	-1.0	-51.95	281.84	1.76	-50.19
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=C1Cl	REAL250004857530	0	33	-1.0	-50.05	300.84	4.00	-46.05
CC1CCC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004857531	0	39	-1.0	-49.92	311.11	3.73	-46.19
CC1CCC(=CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004857532	0	37	-1.0	-52.48	303.09	3.70	-48.78
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004857533	0	31	-1.0	-46.07	272.57	2.08	-43.99
CC(C)(C)S(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004857534	0	37	-1.0	-48.63	322.14	1.29	-47.34
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004857535	0	32	-1.0	-52.82	283.18	1.69	-51.13
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004857535	1	32	-1.0	-55.11	283.80	1.30	-53.81
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004857536	0	37	-1.0	-47.84	307.50	3.41	-44.43
CCOC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)C	REAL250004857537	0	42	-1.0	-52.17	336.93	3.19	-48.98
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004857538	0	36	-1.0	-57.70	313.75	1.70	-56.00
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857539	0	33	-1.0	-55.78	290.85	2.29	-53.49
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857540	0	35	-1.0	-47.04	299.58	1.82	-45.22
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857541	0	37	-1.0	-49.25	305.99	4.05	-45.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004857542	0	33	-1.0	-52.93	302.28	4.26	-48.67
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004857543	0	34	-1.0	-53.84	308.27	4.14	-49.70
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004857544	0	30	-1.0	-46.78	288.56	3.48	-43.30
CCC1CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004857545	0	37	-1.0	-55.61	306.07	2.57	-53.04
CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCC1	REAL250004857546	0	39	-1.0	-50.77	300.76	4.09	-46.68
CC(C)CC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC1	REAL250004857547	0	42	-1.0	-52.20	323.68	4.45	-47.75
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1F	REAL250004857548	0	33	-1.0	-60.18	290.27	3.58	-56.60
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857549	0	35	-1.0	-56.02	295.26	2.31	-53.71
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004857550	0	37	-1.0	-49.37	305.61	4.49	-44.88
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857551	0	37	-1.0	-50.36	322.10	2.51	-47.85
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=C1	REAL250004857552	0	32	-1.0	-57.07	282.70	1.65	-55.42
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004857553	0	33	-1.0	-53.00	290.46	2.44	-50.56
CC(C)(C)S(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004857554	0	30	-1.0	-49.53	291.23	2.25	-47.28
CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)C	REAL250004857555	0	41	-1.0	-49.23	317.40	4.30	-44.93
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC(C)=C1F	REAL250004857556	0	36	-1.0	-50.21	312.39	4.24	-45.97
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857557	0	37	-1.0	-56.10	310.02	4.24	-51.86
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857558	0	33	-1.0	-49.96	298.18	4.03	-45.93
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857559	0	36	-1.0	-59.08	312.28	1.62	-57.46
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857560	0	33	-1.0	-58.45	290.43	0.71	-57.74
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004857561	0	36	-1.0	-48.85	314.37	0.55	-48.30
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004857562	0	45	-1.0	-50.74	345.87	4.77	-45.97
CN(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C(=O)C1CC1	REAL250004857563	0	37	-1.0	-58.87	316.11	2.08	-56.79
CCCC(CCC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857564	0	41	-1.0	-50.13	327.01	4.04	-46.09
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1Cl	REAL250004857565	0	33	-1.0	-55.13	296.66	3.94	-51.19
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004857566	0	42	-1.0	-48.71	315.58	3.91	-44.80
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=C21	REAL250004857567	0	36	-1.0	-63.44	313.73	4.23	-59.21
CC(C)(C)S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004857568	0	29	-1.0	-52.31	272.69	2.21	-50.10
COCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857569	0	36	-1.0	-48.36	299.81	0.90	-47.46
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCOCC1	REAL250004857570	0	40	-1.0	-49.43	315.21	1.80	-47.63
CN(CC(=O)[N-]S(=O)(=O)C(C)(C)C)CC1=CC=CC=C1	REAL250004857571	0	41	-1.0	-50.49	338.50	2.53	-47.96
C=CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857572	0	40	-1.0	-48.75	337.12	5.27	-43.48
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1F	REAL250004857573	0	33	-1.0	-62.90	299.76	3.42	-59.48
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004857574	0	32	-1.0	-50.44	291.51	2.55	-47.89
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004857575	0	36	-1.0	-49.91	309.65	3.03	-46.88
CSC(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857576	0	33	-1.0	-51.37	288.34	2.28	-49.09
CCN(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857577	0	41	-1.0	-51.83	340.42	4.66	-47.17
CC1=CN2C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CN=C2C=C1	REAL250004857578	0	36	-1.0	-58.90	311.20	4.14	-54.76
CN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C(F)F)=N1	REAL250004857579	0	33	-1.0	-59.79	299.67	1.39	-58.40
COCCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004857580	0	37	-1.0	-51.72	314.36	1.54	-50.18
CCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=N1	REAL250004857581	0	35	-1.0	-53.47	307.84	0.72	-52.75
CC(C)(C)S(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004857582	0	38	-1.0	-56.24	312.72	4.30	-51.94
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857583	0	33	-1.0	-47.89	287.84	3.59	-44.30
CCC(SC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857584	0	33	-1.0	-48.28	290.22	2.23	-46.05
CC(C)C1=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004857585	0	35	-1.0	-51.42	315.74	2.06	-49.36
CC(C)(C)S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004857586	0	37	-1.0	-54.06	304.98	2.52	-51.54
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004857587	0	31	-1.0	-49.09	286.47	-2.34	-51.43
CC1=C2NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC2=CC=C1	REAL250004857588	0	37	-1.0	-52.83	319.90	3.28	-49.55
CCC(=O)N1CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004857589	0	40	-1.0	-56.69	331.86	1.85	-54.84
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004857590	0	38	-1.0	-51.05	320.50	2.94	-48.11
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CC1	REAL250004857591	0	45	-1.0	-50.19	341.61	4.61	-45.58
CCC(C)OCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857592	0	36	-1.0	-53.11	303.40	2.26	-50.85
CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857593	0	33	-1.0	-48.08	298.16	4.04	-44.04
CC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857594	0	42	-1.0	-51.07	344.97	5.42	-45.65
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004857595	0	33	-1.0	-65.93	296.70	0.88	-65.05
CCOC(=O)NCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857596	0	40	-1.0	-49.93	342.78	-0.06	-49.99
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1(C)C	REAL250004857597	0	45	-1.0	-50.84	334.35	4.35	-46.49
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CSCCS1	REAL250004857598	0	35	-1.0	-50.61	310.20	3.32	-47.29
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004857599	0	37	-1.0	-55.02	308.86	2.20	-52.82
CC1=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C(C)S1	REAL250004857600	0	32	-1.0	-56.32	290.11	1.19	-55.13
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)SC=N1	REAL250004857601	0	32	-1.0	-50.71	290.06	1.26	-49.45
CCCC1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCO1	REAL250004857602	0	43	-1.0	-50.15	338.38	2.85	-47.30
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCC1=CSC=C1	REAL250004857603	0	36	-1.0	-50.22	320.67	4.00	-46.22
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857604	0	35	-1.0	-50.34	305.95	3.30	-47.04
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857605	0	35	-1.0	-52.89	308.14	3.40	-49.49
CCC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857606	0	38	-1.0	-55.22	328.46	4.18	-51.04
CC(=O)CCCCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857607	0	43	-1.0	-53.06	358.36	4.30	-48.76
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004857608	0	37	-1.0	-53.51	296.31	3.29	-50.22
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857609	0	36	-1.0	-52.51	310.44	2.76	-49.75
CN1C=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004857610	0	32	-1.0	-66.83	293.06	1.97	-64.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004857611	0	36	-1.0	-51.63	310.35	3.15	-48.48
CO[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857612	0	37	-1.0	-55.26	319.93	3.55	-51.71
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004857613	0	40	-1.0	-54.61	340.15	5.61	-49.00
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004857614	0	34	-1.0	-53.32	290.80	2.79	-50.53
CC(=O)N[C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857615	0	42	-1.0	-47.15	335.60	0.90	-46.25
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857616	0	44	-1.0	-49.40	349.57	4.77	-44.63
CN(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCSC1	REAL250004857617	0	39	-1.0	-48.10	322.30	1.22	-46.88
C[N@H+](CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCSC1	REAL250004857617	1	40	0.0	-41.15	322.72	3.44	-37.71
C[N@@H+](CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCSC1	REAL250004857617	1	40	0.0	-42.54	322.71	3.42	-39.12
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857618	0	36	-1.0	-50.54	318.23	3.24	-47.30
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)=C1	REAL250004857619	0	42	-1.0	-52.02	343.29	5.17	-46.85
COCCCOCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857620	0	37	-1.0	-54.03	317.53	0.59	-53.44
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857621	0	44	-1.0	-49.31	344.31	5.29	-44.02
CC1=CC=C(CC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857622	0	42	-1.0	-50.47	346.92	5.42	-45.05
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004857623	0	29	-1.0	-53.59	278.13	1.42	-52.17
CC1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC1=O	REAL250004857624	0	38	-1.0	-49.77	308.92	2.60	-47.17
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004857625	0	30	-1.0	-53.73	282.59	0.77	-52.96
C=CCCOCCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857626	0	43	-1.0	-48.92	360.62	3.45	-45.47
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857627	0	36	-1.0	-53.41	296.66	1.85	-51.56
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004857628	0	36	-1.0	-49.71	315.68	4.30	-45.41
COCCCC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857629	0	39	-1.0	-49.42	321.63	1.62	-47.80
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CC2=C[NH+]=CN21	REAL250004857630	0	37	0.0	-62.96	315.69	4.94	-58.02
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CC2=CN=CN21	REAL250004857630	1	36	-1.0	-48.53	306.31	4.59	-43.94
CN1N=NN=C1SCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857631	0	32	-1.0	-46.41	301.01	0.08	-46.33
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C21	REAL250004857632	0	39	-1.0	-51.15	322.08	2.70	-48.45
CN(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857633	0	38	-1.0	-51.82	318.60	3.73	-48.09
CSC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=N1	REAL250004857634	0	33	-1.0	-51.77	304.07	2.28	-49.49
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1CC	REAL250004857635	0	42	-1.0	-55.91	342.31	5.46	-50.45
CC1=CC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)=CC(C)=C1	REAL250004857636	0	42	-1.0	-50.46	352.01	5.61	-44.85
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857637	0	36	-1.0	-58.82	312.03	1.32	-57.50
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC(=O)N1	REAL250004857638	0	33	-1.0	-59.09	291.57	0.39	-58.70
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004857639	0	38	-1.0	-53.43	315.58	2.57	-50.86
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857640	0	44	-1.0	-50.01	345.55	4.64	-45.37
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004857641	0	32	-1.0	-49.63	288.92	2.43	-47.20
CCCC(=CC(=O)[N-]S(=O)(=O)C(C)(C)C)CCC	REAL250004857642	0	42	-1.0	-50.87	340.55	4.77	-46.10
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004857643	0	34	-1.0	-56.65	301.45	1.34	-55.31
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857644	0	38	-1.0	-51.21	311.60	2.65	-48.56
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=S=NC2=C1	REAL250004857645	0	31	-1.0	-51.56	289.54	1.25	-50.31
CC(C)(C)S(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004857646	0	35	-1.0	-48.88	298.66	3.18	-45.70
CSC(C)CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857647	0	36	-1.0	-50.68	310.26	3.04	-47.64
COC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1C	REAL250004857648	0	40	-1.0	-53.57	338.91	3.81	-49.76
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(=O)N1	REAL250004857649	0	36	-1.0	-67.02	305.81	1.38	-65.64
CC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)=N1	REAL250004857650	0	34	-1.0	-46.62	293.63	1.45	-45.17
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004857651	0	32	-1.0	-51.84	282.50	-1.18	-53.02
CN1C=NN(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=O	REAL250004857652	0	33	-1.0	-63.76	296.40	1.95	-61.81
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857653	0	39	-1.0	-51.68	321.89	4.52	-47.16
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC#N	REAL250004857654	0	37	-1.0	-48.38	324.32	4.35	-44.03
C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857655	0	37	-1.0	-64.31	323.52	2.91	-61.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C(CC#N)C1=CC=CC=C1	REAL250004857656	0	37	-1.0	-49.17	320.52	4.68	-44.49
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857657	0	36	-1.0	-54.96	309.44	1.88	-53.08
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=NN1C(C)C	REAL250004857658	0	39	-1.0	-53.49	327.76	2.60	-50.89
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004857659	0	26	-1.0	-42.90	259.61	1.67	-41.23
CC1=CC(C=CC(=O)[N-]S(=O)(=O)C(C)(C)C)=CC(C)=C1	REAL250004857660	0	40	-1.0	-53.42	340.53	5.32	-48.10
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857661	0	37	-1.0	-60.53	318.67	0.76	-59.77
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004857662	0	35	-1.0	-49.46	304.03	2.50	-46.96
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004857663	0	35	-1.0	-54.14	301.18	3.20	-50.94
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004857664	0	35	-1.0	-53.96	306.54	3.27	-50.69
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857665	0	38	-1.0	-57.12	321.73	3.40	-53.72
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1F	REAL250004857666	0	34	-1.0	-62.53	299.26	2.27	-60.26
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004857667	0	42	-1.0	-51.93	323.93	3.92	-48.01
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004857668	0	33	-1.0	-51.34	297.66	1.26	-50.08
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CC(F)=C1	REAL250004857669	0	35	-1.0	-46.67	310.46	2.57	-44.10
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004857670	0	30	-1.0	-48.10	287.99	3.48	-44.62
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004857671	0	33	-1.0	-54.52	292.68	4.31	-50.21
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004857671	1	34	0.0	-66.89	296.11	4.80	-62.09
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857672	0	34	-1.0	-46.39	297.84	-1.51	-47.90
CC(C)(C)SCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857673	0	42	-1.0	-51.12	350.35	4.49	-46.63
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004857674	0	35	-1.0	-53.53	301.55	3.21	-50.32
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004857675	0	35	-1.0	-58.18	302.09	3.34	-54.84
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1CCCC1	REAL250004857676	0	37	-1.0	-53.81	300.63	3.85	-49.96
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004857677	0	35	-1.0	-48.45	304.07	2.52	-45.93
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004857678	0	35	-1.0	-52.59	303.37	2.51	-50.08
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC2=N1	REAL250004857679	0	35	-1.0	-55.47	311.35	1.98	-53.49
C=C(C)C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)OCC	REAL250004857680	0	40	-1.0	-51.90	336.04	3.25	-48.65
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004857681	0	40	-1.0	-52.42	337.19	5.51	-46.91
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857682	0	41	-1.0	-50.87	315.77	3.49	-47.38
CC1=C(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)C=NN1C	REAL250004857683	0	39	-1.0	-51.81	329.47	2.48	-49.33
COC1CCC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004857684	0	43	-1.0	-50.72	338.01	2.87	-47.85
CC1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCO1	REAL250004857685	0	37	-1.0	-50.98	302.19	1.40	-49.58
CC1=C(C=CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=NN1C	REAL250004857686	0	37	-1.0	-56.18	319.54	2.28	-53.90
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CN=C21	REAL250004857687	0	35	-1.0	-57.97	308.80	3.39	-54.58
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004857688	0	37	-1.0	-53.72	323.76	3.78	-49.94
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004857689	0	30	-1.0	-49.77	272.83	1.50	-48.27
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=N1	REAL250004857690	0	37	-1.0	-53.32	315.28	2.62	-50.70
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004857691	0	32	-1.0	-57.79	286.83	1.67	-56.12
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004857691	1	32	-1.0	-45.50	285.83	1.88	-43.62
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004857692	0	31	-1.0	-47.54	280.31	-0.54	-48.08
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004857693	0	36	-1.0	-53.64	319.44	3.98	-49.66
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CN=C1	REAL250004857694	0	37	-1.0	-50.28	324.42	2.35	-47.93
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=C1	REAL250004857695	0	37	-1.0	-58.73	312.79	1.38	-57.35
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=C1C	REAL250004857696	0	37	-1.0	-54.65	311.16	0.84	-53.81
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004857697	0	35	-1.0	-53.67	294.27	1.10	-52.57
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=C1	REAL250004857698	0	33	-1.0	-58.58	299.89	4.24	-54.34
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857699	0	39	-1.0	-50.54	330.68	4.92	-45.62
COC(=O)C1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004857700	0	33	-1.0	-49.54	290.85	2.22	-47.32
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)OC(C2CC2)=N1	REAL250004857701	0	36	-1.0	-52.11	313.97	0.41	-51.70
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2COCC2=C1	REAL250004857702	0	38	-1.0	-50.05	323.77	2.78	-47.27
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857703	0	44	-1.0	-50.56	343.18	4.25	-46.31
CN1N=NC2=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C21	REAL250004857704	0	35	-1.0	-49.78	308.44	1.48	-48.30
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCOC(C)(C)C1	REAL250004857705	0	43	-1.0	-48.75	333.45	2.48	-46.27
CC(C)(C)S(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CO1	REAL250004857706	0	34	-1.0	-49.35	306.37	-0.70	-50.05
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004857707	0	36	-1.0	-49.37	294.27	-1.55	-50.92
CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)[NH+](CC)CC	REAL250004857708	0	44	0.0	-36.03	328.61	3.53	-32.50
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004857709	0	31	-1.0	-56.90	286.31	-2.36	-59.26
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004857710	0	38	-1.0	-57.12	322.86	3.92	-53.20
CCC1CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)CCO1	REAL250004857711	0	43	-1.0	-48.61	340.66	2.92	-45.69
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004857712	0	33	-1.0	-59.97	292.48	2.07	-57.90
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004857713	0	42	-1.0	-51.09	314.04	3.77	-47.32
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004857714	0	30	-1.0	-49.78	287.17	0.21	-49.57
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857715	0	29	-1.0	-46.56	267.51	1.03	-45.53
COC(=O)C1=NOC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857716	0	32	-1.0	-44.38	299.30	0.83	-43.55
CCC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=NN1C	REAL250004857717	0	36	-1.0	-61.09	310.64	1.79	-59.30
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004857718	0	33	-1.0	-54.87	296.59	0.40	-54.47
CN1CCOCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857719	0	36	-1.0	-49.72	294.39	-1.83	-51.55
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004857720	0	33	-1.0	-53.40	297.01	1.39	-52.01
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004857721	0	37	-1.0	-53.60	296.05	1.14	-52.46
C#CCCCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857722	0	37	-1.0	-51.18	319.56	4.13	-47.05
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004857723	0	42	-1.0	-51.58	324.60	4.01	-47.57
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004857724	0	39	-1.0	-51.37	312.02	3.52	-47.85
CCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004857725	0	36	-1.0	-52.43	312.84	2.22	-50.21
COC(C)CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857726	0	36	-1.0	-50.82	302.50	1.11	-49.71
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004857727	0	36	-1.0	-52.73	307.40	3.39	-49.34
C[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857728	0	36	-1.0	-51.49	304.72	4.00	-47.49
C[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857729	0	36	-1.0	-51.48	304.72	4.00	-47.48
CCC1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCO1	REAL250004857730	0	40	-1.0	-50.75	322.97	2.22	-48.53
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004857731	0	39	-1.0	-52.33	328.20	3.03	-49.30
CC(C)OCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857732	0	39	-1.0	-51.24	325.08	2.05	-49.19
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857733	0	34	-1.0	-52.02	292.13	0.86	-51.16
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC1	REAL250004857734	0	37	-1.0	-50.51	298.51	4.12	-46.39
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004857735	0	35	-1.0	-59.04	302.45	-0.38	-59.42
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004857736	0	37	-1.0	-51.04	310.13	4.54	-46.50
COC1(CC(=O)[N-]S(=O)(=O)C(C)(C)C)CCC1	REAL250004857737	0	37	-1.0	-53.06	301.00	1.47	-51.59
CC1OCCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857738	0	37	-1.0	-52.77	294.15	2.03	-50.74
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857739	0	40	-1.0	-59.74	323.94	2.70	-57.04
CC1=CSC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1Cl	REAL250004857740	0	30	-1.0	-52.93	290.17	2.92	-50.01
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004857741	0	40	-1.0	-54.15	331.13	5.50	-48.65
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004857742	0	35	-1.0	-52.59	303.37	2.51	-50.08
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004857743	0	27	-1.0	-49.79	273.47	2.34	-47.45
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004857744	0	34	-1.0	-49.98	298.36	2.31	-47.67
CC1=CN2C=CN=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C2=N1	REAL250004857745	0	35	-1.0	-68.91	309.74	2.32	-66.59
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004857746	0	39	-1.0	-51.40	303.30	3.34	-48.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004857747	0	27	-1.0	-50.53	273.61	2.39	-48.14
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCCC1=NNN=C1	REAL250004857748	0	38	-1.0	-51.11	325.98	0.91	-50.20
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCCC1=CNN=N1	REAL250004857748	1	38	-1.0	-55.39	326.07	0.99	-54.40
COC1CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004857749	0	40	-1.0	-54.61	315.88	1.85	-52.76
CCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857750	0	47	-1.0	-51.95	362.87	5.00	-46.95
CCN1C=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004857751	0	36	-1.0	-52.96	312.15	2.14	-50.82
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004857752	0	36	-1.0	-53.02	309.98	1.98	-51.04
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC(C(N)=O)C1	REAL250004857753	0	40	-1.0	-52.12	319.16	-0.50	-52.62
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857754	0	39	-1.0	-51.52	323.53	4.63	-46.89
CC(=O)[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1(C)C	REAL250004857755	0	41	-1.0	-57.73	330.56	3.27	-54.46
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857756	0	37	-1.0	-60.52	314.14	3.96	-56.56
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004857757	0	32	-1.0	-54.38	282.84	1.89	-52.49
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004857758	0	33	-1.0	-55.24	301.32	3.24	-52.00
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004857759	0	34	-1.0	-50.71	295.17	0.26	-50.45
COCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857760	0	37	-1.0	-48.84	317.40	1.01	-47.83
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857761	0	40	-1.0	-53.16	324.49	2.04	-51.12
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004857762	0	42	-1.0	-50.75	329.03	4.30	-46.45
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857763	0	39	-1.0	-51.28	306.67	3.52	-47.76
COCCN1C=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004857764	0	37	-1.0	-58.69	324.25	0.48	-58.21
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=NN1C	REAL250004857765	0	34	-1.0	-58.21	293.01	-1.10	-59.31
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857766	0	33	-1.0	-50.08	285.38	1.88	-48.20
CN1N=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857767	0	32	-1.0	-44.04	294.37	2.74	-41.30
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004857768	0	37	-1.0	-54.26	296.37	3.70	-50.56
CC(C)(C)S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004857769	0	32	-1.0	-48.13	283.99	0.24	-47.89
COC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)C	REAL250004857770	0	36	-1.0	-52.15	299.87	1.88	-50.27
CN1N=C2C=CC=CC2=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857771	0	36	-1.0	-54.23	308.73	3.27	-50.96
CN1CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=O	REAL250004857772	0	34	-1.0	-56.93	289.78	0.46	-56.47
COC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCCC1	REAL250004857773	0	40	-1.0	-50.89	314.35	2.08	-48.81
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004857774	0	39	-1.0	-51.92	306.50	3.35	-48.57
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857775	0	40	-1.0	-55.01	316.39	2.89	-52.12
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004857776	0	32	-1.0	-54.52	287.28	0.74	-53.78
CCOC1CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004857777	0	40	-1.0	-53.97	330.93	2.51	-51.46
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NNC2=C1CCCCC2	REAL250004857778	0	40	-1.0	-59.85	320.77	2.04	-57.81
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCCC2=NN1	REAL250004857778	1	40	-1.0	-50.46	320.79	2.02	-48.44
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857779	0	45	0.0	-40.29	336.40	3.95	-36.34
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857779	1	45	0.0	-40.27	336.41	3.95	-36.32
CCCN1CCCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857779	1	44	-1.0	-53.13	343.08	2.12	-51.01
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004857780	0	34	-1.0	-54.26	287.77	-1.40	-55.66
C=CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857781	0	40	-1.0	-50.72	331.34	5.71	-45.01
COC1=NC=C(C=CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004857782	0	36	-1.0	-50.80	319.63	-1.28	-52.08
COCC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857783	0	40	-1.0	-51.30	342.86	3.20	-48.10
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857784	0	36	-1.0	-48.12	309.46	1.82	-46.30
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004857785	0	33	-1.0	-49.66	277.76	2.41	-47.25
CCC1=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CO1	REAL250004857786	0	32	-1.0	-54.35	286.14	-1.18	-55.53
CCOC1=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CO1	REAL250004857787	0	33	-1.0	-52.38	297.45	-2.77	-55.15
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCCS1(=O)=O	REAL250004857788	0	36	-1.0	-65.80	309.50	-0.88	-66.68
C[C@H](OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857789	0	40	-1.0	-54.90	342.49	4.47	-50.43
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004857790	0	37	-1.0	-56.71	320.06	2.04	-54.67
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC(Cl)=N1	REAL250004857791	0	32	-1.0	-47.06	299.06	2.16	-44.90
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004857792	0	37	-1.0	-51.93	299.94	3.62	-48.31
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004857793	0	31	-1.0	-60.20	288.66	3.16	-57.04
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857794	0	47	0.0	-40.16	367.10	4.94	-35.22
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857794	1	47	0.0	-40.14	367.09	4.94	-35.20
CCCCCCN(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857794	1	46	-1.0	-49.33	365.38	2.69	-46.64
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857795	0	40	-1.0	-61.72	327.02	2.86	-58.86
CC1CCCC1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857796	0	39	-1.0	-50.63	305.37	3.51	-47.12
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=N1	REAL250004857797	0	37	-1.0	-54.20	325.90	2.47	-51.73
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=C1	REAL250004857798	0	36	-1.0	-51.47	304.72	4.00	-47.47
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004857799	0	35	-1.0	-49.80	310.09	-1.46	-51.26
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004857800	0	30	-1.0	-49.08	290.17	3.05	-46.03
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857801	0	35	-1.0	-58.43	304.36	2.27	-56.16
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004857802	0	39	-1.0	-57.73	324.00	3.48	-54.25
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004857803	0	33	-1.0	-48.54	277.84	2.48	-46.06
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857804	0	34	-1.0	-50.56	299.85	3.74	-46.82
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004857805	0	36	-1.0	-49.23	301.08	3.16	-46.07
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1C#N	REAL250004857806	0	34	-1.0	-52.70	305.38	3.79	-48.91
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CN=C21	REAL250004857807	0	34	-1.0	-63.58	303.40	0.71	-62.87
CCOCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004857808	0	37	-1.0	-56.79	316.18	1.84	-54.95
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004857809	0	37	-1.0	-55.59	298.59	2.64	-52.95
CC(C)(C)S(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004857810	0	31	-1.0	-52.32	287.53	2.25	-50.07
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857811	0	42	-1.0	-49.83	317.95	4.00	-45.83
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004857812	0	37	-1.0	-53.29	314.16	4.75	-48.54
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857813	0	41	-1.0	-52.32	319.88	3.43	-48.89
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004857814	0	39	-1.0	-48.43	313.73	3.52	-44.91
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004857815	0	43	0.0	-57.16	338.15	4.27	-52.89
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004857816	0	30	-1.0	-53.26	272.79	2.23	-51.03
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004857817	0	30	-1.0	-46.75	295.06	3.21	-43.54
CC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C2CC2)=N1	REAL250004857818	0	38	-1.0	-48.57	324.39	3.12	-45.45
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857819	0	33	-1.0	-50.77	295.29	3.95	-46.82
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004857820	0	37	-1.0	-50.99	293.56	1.29	-49.70
COC(C)(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857821	0	36	-1.0	-52.39	289.84	1.57	-50.82
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004857822	0	32	-1.0	-57.53	292.23	1.18	-56.35
CN1C=C2C(=N1)CCCC2C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857823	0	40	-1.0	-53.25	325.96	3.05	-50.20
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C(C#N)O1	REAL250004857824	0	31	-1.0	-44.46	286.86	2.10	-42.36
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004857825	0	36	-1.0	-47.09	304.17	3.30	-43.79
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004857826	0	43	-1.0	-49.80	342.61	2.84	-46.96
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004857827	0	40	-1.0	-55.96	331.15	5.48	-50.48
COC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CN(C)N=C1	REAL250004857828	0	37	-1.0	-57.29	323.66	1.27	-56.02
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857829	0	36	-1.0	-54.53	292.66	1.51	-53.02
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=C1C	REAL250004857830	0	38	-1.0	-50.52	321.95	3.97	-46.55
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004857831	0	33	-1.0	-49.86	292.40	2.34	-47.52
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004857832	0	33	-1.0	-51.17	283.69	2.54	-48.63
CC1=NC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)=C(C)S1	REAL250004857833	0	35	-1.0	-54.33	314.05	1.88	-52.45
CC1=CSC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004857834	0	35	-1.0	-50.16	315.78	1.99	-48.17
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)[NH+](C)C	REAL250004857835	0	41	0.0	-38.72	308.43	3.08	-35.64
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)N(C)C	REAL250004857835	1	40	-1.0	-47.79	309.64	0.81	-46.98
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004857836	0	34	-1.0	-48.24	301.63	1.52	-46.72
CC(C)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CN=C1	REAL250004857837	0	41	-1.0	-52.25	331.54	3.88	-48.37
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CO1	REAL250004857838	0	33	-1.0	-53.46	287.64	2.35	-51.11
CC1C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1C1=CC=CC=C1	REAL250004857839	0	40	-1.0	-52.95	331.63	5.30	-47.65
CC(C)(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F	REAL250004857840	0	35	-1.0	-41.79	295.92	2.54	-39.25
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004857841	0	33	-1.0	-61.77	302.48	1.74	-60.03
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004857842	0	36	-1.0	-54.12	312.67	0.13	-53.99
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004857843	0	37	-1.0	-51.46	298.62	1.35	-50.11
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004857844	0	34	-1.0	-50.93	298.16	0.65	-50.28
CN1N=CC2=C1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC2	REAL250004857845	0	40	-1.0	-49.67	329.86	2.86	-46.81
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004857846	0	37	-1.0	-53.31	322.13	4.92	-48.39
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CN1C	REAL250004857847	0	34	-1.0	-59.48	289.78	2.85	-56.63
CC1=NC2=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=C2O1	REAL250004857848	0	35	-1.0	-56.60	309.00	0.56	-56.04
CC1=NC2=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CC=C2O1	REAL250004857849	0	35	-1.0	-66.54	308.60	0.77	-65.77
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCOCC1	REAL250004857850	0	43	-1.0	-51.60	326.82	2.11	-49.49
CC1COCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857851	0	37	-1.0	-51.11	294.82	1.05	-50.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004857852	0	43	-1.0	-52.39	324.33	4.42	-47.97
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=NS1	REAL250004857853	0	29	-1.0	-54.90	272.35	1.06	-53.84
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CO1	REAL250004857854	0	36	-1.0	-54.33	307.64	2.97	-51.36
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857855	0	35	-1.0	-51.77	303.33	2.52	-49.25
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004857856	0	29	-1.0	-46.08	277.25	1.53	-44.55
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857857	0	38	-1.0	-57.13	316.90	3.30	-53.83
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004857858	0	33	-1.0	-54.75	296.12	-0.37	-55.12
CSC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC1	REAL250004857859	0	34	-1.0	-49.52	296.28	2.92	-46.60
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004857860	0	32	-1.0	-48.56	293.55	1.47	-47.09
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004857861	0	36	-1.0	-50.11	312.71	3.58	-46.53
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004857862	0	36	-1.0	-60.43	313.42	2.77	-57.66
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CN21	REAL250004857863	0	37	-1.0	-46.19	310.61	3.22	-42.97
CC(C)(C)S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004857864	0	33	-1.0	-49.70	296.32	0.85	-48.85
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004857865	0	42	-1.0	-48.78	334.33	4.45	-44.33
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857866	0	38	-1.0	-46.86	314.62	2.79	-44.07
COC1CCCC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004857867	0	43	-1.0	-53.66	338.01	2.87	-50.79
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004857868	0	34	-1.0	-50.19	299.47	4.10	-46.09
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004857869	0	35	-1.0	-51.77	293.11	0.83	-50.94
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004857870	0	32	-1.0	-52.44	274.91	-0.07	-52.51
CC(C)CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857871	0	42	-1.0	-54.00	338.98	5.43	-48.57
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=N1	REAL250004857872	0	32	-1.0	-51.05	282.19	1.73	-49.32
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004857873	0	32	-1.0	-46.60	277.84	1.88	-44.72
CC(C)(C)N1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=N1	REAL250004857874	0	38	-1.0	-54.31	324.96	1.05	-53.26
CC1CCC(OCC(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004857875	0	43	-1.0	-54.55	343.02	4.08	-50.47
CN1N=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1C#N	REAL250004857876	0	31	-1.0	-52.20	288.18	0.68	-51.52
COC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCC1	REAL250004857877	0	37	-1.0	-50.96	297.34	1.33	-49.63
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857878	0	35	-1.0	-58.48	306.48	3.73	-54.75
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857879	0	36	-1.0	-63.28	310.21	2.04	-61.24
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857880	0	39	-1.0	-53.66	313.52	2.37	-51.29
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004857881	0	37	-1.0	-53.12	322.34	0.26	-52.86
CC(C)(C)OC(=O)CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857882	0	41	-1.0	-47.63	338.16	3.32	-44.31
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004857883	0	32	-1.0	-49.76	288.28	-2.37	-52.13
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004857884	0	27	-1.0	-52.28	262.83	1.37	-50.91
CSC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004857885	0	31	-1.0	-49.61	282.78	2.35	-47.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(Cl)=C1	REAL250004857886	0	33	-1.0	-54.24	299.34	4.04	-50.20
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)N=C1	REAL250004857887	0	36	-1.0	-55.81	310.84	1.12	-54.69
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857888	0	42	0.0	-68.29	343.77	4.81	-63.48
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004857889	0	33	-1.0	-48.20	297.18	0.41	-47.79
CCOC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCC1	REAL250004857890	0	40	-1.0	-51.56	319.24	2.26	-49.30
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004857891	0	34	-1.0	-59.72	303.90	-1.59	-61.31
CC[C@H](C)[C@H](NC(C)=O)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857892	0	42	-1.0	-47.55	336.57	1.49	-46.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004857893	0	34	-1.0	-57.19	293.24	2.72	-54.47
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004857894	0	35	-1.0	-55.94	299.76	0.82	-55.12
CCC1OCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857895	0	37	-1.0	-51.07	299.30	1.27	-49.80
CC1=CN=C(COCC(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004857896	0	36	-1.0	-58.41	319.68	-0.70	-59.11
COCC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004857897	0	33	-1.0	-52.11	307.17	-0.28	-52.39
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857898	0	34	-1.0	-50.66	287.34	0.47	-50.19
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=C(C(C)C)O1	REAL250004857899	0	38	-1.0	-54.56	326.53	0.23	-54.33
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857900	0	44	-1.0	-49.29	347.51	4.51	-44.78
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857901	0	42	-1.0	-51.42	339.11	2.44	-48.98
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CS1	REAL250004857902	0	30	-1.0	-54.62	278.44	2.58	-52.04
CC1=COC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1C	REAL250004857903	0	33	-1.0	-54.48	285.91	2.08	-52.40
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004857904	0	37	-1.0	-52.82	315.71	4.85	-47.97
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004857905	0	43	-1.0	-51.10	338.32	5.43	-45.67
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004857906	0	27	-1.0	-52.43	270.31	2.31	-50.12
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C(C(C)C)O1	REAL250004857907	0	39	-1.0	-53.12	331.93	3.84	-49.28
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004857908	0	36	-1.0	-54.24	315.71	3.84	-50.40
CN1N=CC=C1COCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857909	0	37	-1.0	-55.94	323.11	1.45	-54.49
COCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC1	REAL250004857910	0	37	-1.0	-54.27	304.85	1.96	-52.31
CC1=NC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857911	0	32	-1.0	-46.17	293.54	2.13	-44.04
CCCC1=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CO1	REAL250004857912	0	35	-1.0	-53.73	307.64	-0.41	-54.14
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004857913	0	36	-1.0	-53.89	317.76	0.36	-53.53
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004857914	0	34	0.0	-58.83	295.85	4.79	-54.04
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004857914	1	33	-1.0	-49.37	292.43	4.28	-45.09
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857915	0	33	-1.0	-55.33	292.01	2.24	-53.09
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004857916	0	34	-1.0	-52.04	296.58	1.41	-50.63
COC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCOCC1	REAL250004857917	0	38	-1.0	-46.93	300.04	-0.58	-47.51
COCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)SC=N1	REAL250004857918	0	33	-1.0	-53.34	302.23	-0.42	-53.76
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004857919	0	38	-1.0	-55.95	320.54	5.29	-50.66
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)OC=C1	REAL250004857920	0	36	-1.0	-55.57	306.63	2.77	-52.80
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857921	0	36	-1.0	-48.32	307.99	2.75	-45.57
COCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857922	0	37	-1.0	-57.89	321.61	0.20	-57.69
CN1N=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1Cl	REAL250004857923	0	30	-1.0	-54.16	285.28	0.92	-53.24
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2S1	REAL250004857924	0	32	-1.0	-50.47	298.38	2.46	-48.01
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1(C)CCOCC1	REAL250004857925	0	41	-1.0	-52.79	325.42	2.16	-50.63
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004857926	0	37	-1.0	-56.18	307.37	3.22	-52.96
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=NC=C1C(N)=O	REAL250004857927	0	36	-1.0	-55.14	312.24	-1.55	-56.69
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004857928	0	37	-1.0	-50.31	298.17	3.30	-47.01
CC1CC2=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C2O1	REAL250004857929	0	38	-1.0	-64.08	321.29	4.34	-59.74
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C(C)C)=N1	REAL250004857930	0	41	-1.0	-52.88	341.42	3.53	-49.35
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004857931	0	36	-1.0	-53.80	317.70	1.52	-52.28
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2S1	REAL250004857932	0	32	-1.0	-54.40	298.39	2.34	-52.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004857933	0	35	-1.0	-53.81	306.41	3.39	-50.42
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C2=C1CCC2	REAL250004857934	0	40	-1.0	-57.48	328.27	5.37	-52.11
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CS1	REAL250004857935	0	30	-1.0	-52.75	274.72	2.51	-50.24
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=NN1C(C)C	REAL250004857936	0	39	-1.0	-61.94	330.80	2.60	-59.34
CN1N=CC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004857937	0	35	-1.0	-50.83	306.05	0.45	-50.38
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857938	0	35	-1.0	-50.01	302.58	2.67	-47.34
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004857939	0	37	-1.0	-50.07	299.40	3.78	-46.29
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857940	0	36	-1.0	-54.15	314.62	4.18	-49.97
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857941	0	38	-1.0	-49.49	325.49	3.15	-46.34
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004857942	0	34	-1.0	-47.29	298.82	2.30	-44.99
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)OC(C(C)C)=N1	REAL250004857943	0	38	-1.0	-51.54	324.81	0.18	-51.36
CC(C)CC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857944	0	47	-1.0	-50.03	357.20	5.54	-44.49
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004857945	0	38	-1.0	-58.42	325.10	3.56	-54.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004857946	0	39	-1.0	-52.22	306.84	3.40	-48.82
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC12CCSCC2	REAL250004857947	0	38	-1.0	-50.59	317.52	3.91	-46.68
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)SC=N1	REAL250004857948	0	35	-1.0	-51.38	309.87	1.88	-49.50
CC1=NC2=CC=NN2C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857949	0	35	-1.0	-48.25	300.90	2.99	-45.26
CC(C)(C)S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004857950	0	27	-1.0	-48.35	264.00	1.33	-47.02
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)C(C)(C)C)N=N1	REAL250004857951	0	34	-1.0	-53.23	308.39	0.00	-53.23
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857952	0	39	-1.0	-51.89	320.00	4.02	-47.87
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004857953	0	37	-1.0	-53.60	311.50	-0.04	-53.64
CC1CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1C	REAL250004857954	0	42	-1.0	-51.68	320.96	3.91	-47.77
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857955	0	35	-1.0	-48.52	296.82	1.16	-47.36
COC1COCCC1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857956	0	41	-1.0	-49.68	330.35	0.41	-49.27
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857957	0	42	-1.0	-52.68	333.18	4.47	-48.21
CN1N=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1Cl	REAL250004857958	0	30	-1.0	-50.62	283.57	0.92	-49.70
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004857959	0	37	-1.0	-51.10	311.16	2.54	-48.56
CC(C)(C)C(=O)CCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857960	0	43	-1.0	-58.07	351.35	3.79	-54.28
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004857961	0	28	-1.0	-49.98	277.21	2.31	-47.67
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004857962	0	40	-1.0	-56.32	322.33	5.32	-51.00
COC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857963	0	40	-1.0	-52.03	341.71	4.30	-47.73
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)CCC2	REAL250004857964	0	36	-1.0	-71.56	310.08	3.81	-67.75
CCC1CCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857965	0	39	-1.0	-52.42	311.69	3.69	-48.73
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004857966	0	35	-1.0	-50.87	297.50	1.18	-49.69
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004857967	0	34	-1.0	-63.30	293.11	1.41	-61.89
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857968	0	39	-1.0	-52.12	304.61	3.73	-48.39
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C(C#N)N1	REAL250004857969	0	32	-1.0	-49.37	290.90	1.50	-47.87
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004857970	0	34	-1.0	-56.72	293.54	1.39	-55.33
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004857971	0	35	-1.0	-57.17	291.25	2.29	-54.88
CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)(C)C	REAL250004857972	0	42	-1.0	-46.95	329.69	1.42	-45.53
CC(C)(C)S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004857973	0	31	-1.0	-50.94	282.90	2.63	-48.31
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004857974	0	33	-1.0	-47.26	288.99	2.88	-44.38
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004857975	0	36	-1.0	-54.70	312.01	1.98	-52.72
CC1=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=NN1C	REAL250004857976	0	36	-1.0	-53.39	309.12	1.72	-51.67
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857977	0	33	-1.0	-48.59	298.13	2.01	-46.58
CC1=CC(C=CC(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=C1F	REAL250004857978	0	37	-1.0	-50.28	324.41	4.70	-45.58
COC1CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004857979	0	40	-1.0	-52.96	322.40	2.04	-50.92
CCN1N=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004857980	0	32	-1.0	-52.48	285.98	-0.23	-52.71
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857981	0	35	-1.0	-57.26	303.44	-2.53	-59.79
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C2CC2)=NO1	REAL250004857982	0	36	-1.0	-50.77	318.04	3.25	-47.52
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004857983	0	33	-1.0	-59.28	297.37	0.30	-58.98
CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004857984	0	38	-1.0	-63.74	324.03	3.03	-60.71
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)(F)F	REAL250004857985	0	32	-1.0	-55.49	275.87	1.92	-53.57
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857986	0	32	-1.0	-46.40	280.88	0.50	-45.90
CC1=NC(C(C)C)=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857987	0	41	-1.0	-50.93	336.80	3.53	-47.40
CC1=NC(C2CC2)=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004857988	0	39	-1.0	-51.01	326.44	3.74	-47.27
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=C21	REAL250004857989	0	36	-1.0	-63.44	313.73	4.23	-59.21
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004857990	0	35	-1.0	-52.79	304.58	0.32	-52.47
CC(C)(C)S(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004857991	0	35	-1.0	-54.03	307.98	2.27	-51.76
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CS1	REAL250004857992	0	32	-1.0	-60.12	298.55	2.33	-57.79
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004857993	0	34	-1.0	-50.61	289.24	3.15	-47.46
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004857994	0	40	-1.0	-51.84	306.12	3.85	-47.99
CC1=CC2=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=NN2C=C1	REAL250004857995	0	36	-1.0	-61.38	313.58	3.21	-58.17
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CN1C(C)C	REAL250004857996	0	40	-1.0	-58.69	330.68	4.27	-54.42
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)=CC1CCCCC1	REAL250004857997	0	40	-1.0	-48.65	329.75	4.45	-44.20
CC1=CSC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004857998	0	30	-1.0	-53.39	278.23	2.49	-50.90
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004857999	0	36	-1.0	-54.32	314.43	1.78	-52.54
CCCC(OC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858000	0	36	-1.0	-51.70	303.37	2.08	-49.62
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004858001	0	29	-1.0	-56.24	273.80	1.47	-54.77
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004858002	0	33	-1.0	-56.70	292.44	-0.33	-57.03
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004858003	0	27	-1.0	-57.46	261.70	1.88	-55.58
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858004	0	39	-1.0	-50.29	315.24	1.41	-48.88
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004858005	0	35	-1.0	-61.15	301.45	0.13	-61.02
COC(C)(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1CC1	REAL250004858006	0	37	-1.0	-50.73	301.81	2.48	-48.25
COC1CCCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858007	0	40	-1.0	-53.36	321.00	2.97	-50.39
CC1=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C(C)O1	REAL250004858008	0	32	-1.0	-55.04	282.64	-1.16	-56.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004858009	0	30	-1.0	-49.75	284.35	3.44	-46.31
CN1C=NN(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=O	REAL250004858010	0	36	-1.0	-59.83	317.42	2.45	-57.38
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004858011	0	34	-1.0	-54.56	299.17	1.48	-53.08
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004858012	0	32	-1.0	-51.04	289.71	1.45	-49.59
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004858013	0	32	-1.0	-48.47	293.95	1.51	-46.96
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=N1	REAL250004858014	0	35	-1.0	-53.85	305.13	0.48	-53.37
CC(C)(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004858015	0	39	-1.0	-47.49	304.68	3.55	-43.94
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004858016	0	37	-1.0	-58.57	308.26	1.80	-56.77
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004858017	0	35	-1.0	-51.47	303.99	-0.42	-51.89
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004858018	0	31	-1.0	-53.42	292.95	1.69	-51.73
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004858019	0	33	-1.0	-53.07	292.11	-0.27	-53.34
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004858020	0	36	-1.0	-50.09	294.70	2.99	-47.10
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004858021	0	30	-1.0	-53.52	282.22	1.30	-52.22
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004858022	0	36	-1.0	-49.36	321.30	4.17	-45.19
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004858023	0	37	-1.0	-54.85	305.52	0.10	-54.75
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004858024	0	34	-1.0	-47.98	289.75	2.78	-45.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004858025	0	32	-1.0	-58.15	284.08	-1.49	-59.64
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858026	0	35	-1.0	-53.94	312.96	4.55	-49.39
COCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCOCC1	REAL250004858027	0	41	-1.0	-51.19	325.47	0.56	-50.63
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=C1	REAL250004858028	0	38	-1.0	-55.71	321.65	2.88	-52.83
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004858029	0	38	-1.0	-63.44	323.79	4.96	-58.48
CCOC(=O)C(C)(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858030	0	41	-1.0	-45.49	336.51	3.23	-42.26
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=CS1	REAL250004858031	0	35	-1.0	-56.40	308.94	1.83	-54.57
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004858032	0	33	-1.0	-63.45	298.32	1.07	-62.38
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858033	0	39	-1.0	-50.32	325.60	4.76	-45.56
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858034	0	32	-1.0	-48.47	293.24	1.63	-46.84
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004858035	0	33	-1.0	-50.40	293.64	2.41	-47.99
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004858036	0	33	-1.0	-50.69	297.94	1.60	-49.09
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N1	REAL250004858037	0	34	-1.0	-48.50	308.97	1.04	-47.46
CN1C=NC2=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CN=C21	REAL250004858038	0	35	-1.0	-65.87	308.51	3.51	-62.36
CN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C2CC2)=N1	REAL250004858039	0	37	-1.0	-56.76	319.47	2.73	-54.03
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004858040	0	38	-1.0	-50.87	325.49	0.35	-50.52
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004858041	0	35	-1.0	-51.11	304.24	2.31	-48.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)C2	REAL250004858042	0	34	-1.0	-46.79	305.92	3.38	-43.41
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858043	0	39	-1.0	-53.21	316.11	1.26	-51.95
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858044	0	36	-1.0	-58.13	311.15	1.00	-57.13
CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CC=N1	REAL250004858045	0	41	-1.0	-50.84	338.27	3.71	-47.13
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)CC2	REAL250004858046	0	40	-1.0	-48.53	316.53	3.89	-44.64
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004858047	0	31	-1.0	-47.93	268.01	-0.20	-48.13
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004858048	0	33	-1.0	-49.44	287.27	2.61	-46.83
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CN1C	REAL250004858049	0	37	-1.0	-60.05	311.27	3.57	-56.48
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004858050	0	30	-1.0	-52.25	285.08	1.43	-50.82
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004858051	0	40	-1.0	-47.53	337.26	2.86	-44.67
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004858052	0	36	-1.0	-48.75	301.07	3.06	-45.69
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004858053	0	39	-1.0	-49.01	305.49	3.53	-45.48
CC(C)(C)S(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004858054	0	36	-1.0	-53.75	317.14	2.00	-51.75
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004858055	0	36	-1.0	-54.74	313.13	3.34	-51.40
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004858056	0	33	-1.0	-48.74	293.14	2.78	-45.96
CCOC1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004858057	0	37	-1.0	-53.59	309.80	1.72	-51.87
CC(C)(C)S(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004858058	0	36	-1.0	-54.75	317.11	1.98	-52.77
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004858059	0	37	-1.0	-57.94	321.23	4.87	-53.07
CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004858060	0	37	-1.0	-53.16	320.17	2.66	-50.50
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004858061	0	36	-1.0	-51.42	310.59	3.05	-48.37
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004858062	0	37	-1.0	-49.33	304.64	-0.27	-49.60
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004858063	0	35	-1.0	-47.52	302.57	3.17	-44.35
CC(C)(C)S(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004858064	0	40	-1.0	-52.84	327.72	3.45	-49.39
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004858065	0	38	-1.0	-50.21	305.89	1.68	-48.53
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004858066	0	40	-1.0	-50.23	312.36	4.33	-45.90
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C2CC2)=N1	REAL250004858067	0	39	-1.0	-53.16	328.97	4.00	-49.16
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004858068	0	40	-1.0	-53.76	317.12	4.05	-49.71
CC1CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004858069	0	37	-1.0	-53.45	302.00	3.71	-49.74
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=N1	REAL250004858070	0	31	-1.0	-55.02	277.94	0.50	-54.52
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004858071	0	35	-1.0	-55.54	286.11	0.94	-54.60
CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858072	0	39	-1.0	-52.02	328.94	2.48	-49.54
CC(C)CCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858073	0	41	-1.0	-49.30	331.34	4.11	-45.19
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004858074	0	37	-1.0	-50.22	295.44	1.41	-48.81
COCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCC1	REAL250004858075	0	40	-1.0	-54.08	321.85	2.46	-51.62
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004858076	0	36	-1.0	-61.38	292.83	3.70	-57.68
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=NC=C1C#N	REAL250004858077	0	33	-1.0	-48.91	301.50	1.90	-47.01
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858078	0	35	-1.0	-47.89	290.35	3.18	-44.71
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858079	0	39	-1.0	-53.80	313.47	2.50	-51.30
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004858080	0	42	-1.0	-52.59	327.79	4.00	-48.59
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004858081	0	35	-1.0	-52.70	306.74	3.29	-49.41
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=C(Cl)S1	REAL250004858082	0	29	-1.0	-51.42	285.24	0.98	-50.44
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858083	0	33	-1.0	-60.88	287.70	1.22	-59.66
CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CN(C)N=C1	REAL250004858084	0	39	-1.0	-50.72	328.14	2.55	-48.17
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004858085	0	37	-1.0	-52.81	315.70	4.85	-47.96
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004858086	0	37	-1.0	-48.47	322.05	4.78	-43.69
CC1=CC=CC2=C1OC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C2	REAL250004858087	0	38	-1.0	-56.35	323.62	4.25	-52.10
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004858088	0	29	-1.0	-47.00	277.15	1.62	-45.38
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858089	0	44	-1.0	-49.75	340.57	5.00	-44.75
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858090	0	41	-1.0	-49.80	318.74	4.24	-45.56
CC(=O)C1=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004858091	0	31	-1.0	-47.59	296.94	0.64	-46.95
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004858092	0	38	-1.0	-46.76	305.82	2.42	-44.34
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004858093	0	37	-1.0	-61.46	311.08	2.20	-59.26
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N(C)N=C1	REAL250004858094	0	33	-1.0	-49.73	282.25	1.70	-48.03
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858095	0	39	-1.0	-48.15	312.58	1.50	-46.65
CCCCCCOC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858096	0	45	-1.0	-53.02	368.58	4.55	-48.47
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004858097	0	36	-1.0	-54.25	294.74	3.06	-51.19
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858098	0	35	-1.0	-57.78	303.53	2.42	-55.36
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=C1C	REAL250004858099	0	35	-1.0	-58.49	299.91	2.16	-56.33
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004858100	0	34	-1.0	-55.44	302.40	1.38	-54.06
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004858101	0	40	-1.0	-53.72	329.93	5.33	-48.39
CC1=C(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)SC=N1	REAL250004858102	0	35	-1.0	-48.60	312.71	2.01	-46.59
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004858103	0	38	-1.0	-56.27	320.22	4.38	-51.89
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004858104	0	33	-1.0	-48.56	288.85	2.73	-45.83
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858105	0	36	-1.0	-56.59	314.05	1.61	-54.98
CN1N=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C2=C1CCCC2	REAL250004858106	0	40	-1.0	-64.14	329.20	2.89	-61.25
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCC1	REAL250004858107	0	40	-1.0	-50.71	314.34	4.64	-46.07
COC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=NN1C	REAL250004858108	0	34	-1.0	-55.52	302.24	-0.09	-55.61
COC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004858109	0	39	-1.0	-57.19	325.33	3.03	-54.16
CCCN1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1=O	REAL250004858110	0	40	-1.0	-47.02	333.67	2.12	-44.90
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004858111	0	29	-1.0	-45.42	267.25	1.64	-43.78
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004858112	0	35	-1.0	-51.80	286.22	3.24	-48.56
CC1=CC(Cl)=NC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858113	0	32	-1.0	-45.46	293.50	2.16	-43.30
CN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C2CCC2)=N1	REAL250004858114	0	40	-1.0	-56.62	335.42	3.22	-53.40
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004858115	0	40	-1.0	-51.45	337.02	5.58	-45.87
CCCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CN1	REAL250004858116	0	37	-1.0	-58.93	312.89	2.73	-56.20
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858117	0	39	-1.0	-51.93	320.57	2.58	-49.35
COCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=N1	REAL250004858118	0	36	-1.0	-52.10	320.02	-0.98	-53.08
CC(C)(C)S(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004858119	0	32	-1.0	-53.56	290.04	2.86	-50.70
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(=O)OC(C)(C)C	REAL250004858120	0	41	-1.0	-55.81	335.06	3.90	-51.91
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004858121	0	37	-1.0	-51.04	297.09	3.69	-47.35
CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=C1	REAL250004858122	0	41	-1.0	-55.53	337.75	3.29	-52.24
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858123	0	33	-1.0	-51.06	286.60	3.55	-47.51
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004858124	0	33	-1.0	-62.67	291.05	2.53	-60.14
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004858125	0	30	-1.0	-50.46	268.91	2.14	-48.32
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004858126	0	38	-1.0	-55.28	325.06	4.41	-50.87
CC1=C(Cl)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=NN1C	REAL250004858127	0	33	-1.0	-60.34	303.35	1.52	-58.82
CN1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC1=O	REAL250004858128	0	37	-1.0	-46.92	306.53	1.02	-45.90
CCN1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC1=O	REAL250004858129	0	40	-1.0	-46.68	327.70	2.01	-44.67
CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)N1C=CC=N1	REAL250004858130	0	36	-1.0	-48.84	304.73	1.89	-46.95
CC1=C2OC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C2=CC=C1	REAL250004858131	0	36	-1.0	-58.10	314.95	3.80	-54.30
CC1CCCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858132	0	39	-1.0	-49.41	299.64	3.37	-46.04
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=N1	REAL250004858133	0	36	-1.0	-53.09	320.66	1.27	-51.82
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004858134	0	34	-1.0	-54.64	302.39	1.39	-53.25
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004858135	0	36	-1.0	-51.20	296.32	3.13	-48.07
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004858136	0	30	-1.0	-49.58	278.35	2.48	-47.10
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCOCC1	REAL250004858137	0	41	-1.0	-48.31	318.56	2.66	-45.65
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858138	0	33	-1.0	-51.39	295.55	-0.13	-51.52
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004858139	0	40	-1.0	-51.31	319.42	4.11	-47.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004858140	0	37	-1.0	-51.41	303.37	3.63	-47.78
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858141	0	33	-1.0	-57.88	290.99	0.33	-57.55
CCN1C=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858142	0	33	-1.0	-61.06	290.58	1.43	-59.63
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004858143	0	37	-1.0	-52.20	306.69	3.77	-48.43
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004858144	0	38	-1.0	-62.15	316.38	4.07	-58.08
COCC1(CC(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004858145	0	37	-1.0	-50.05	311.49	1.57	-48.48
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004858146	0	38	-1.0	-47.95	317.76	3.13	-44.82
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004858147	0	33	-1.0	-43.83	298.31	3.02	-40.81
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004858148	0	36	-1.0	-57.09	315.54	3.28	-53.81
CC1CCN2N=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C2C1	REAL250004858149	0	40	-1.0	-55.09	329.65	2.81	-52.28
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC2=CC=C(F)C=C12	REAL250004858150	0	33	-1.0	-57.85	299.94	3.21	-54.64
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858151	0	39	-1.0	-48.35	320.29	2.63	-45.72
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858152	0	37	-1.0	-50.50	320.21	2.27	-48.23
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004858153	0	43	-1.0	-50.31	335.37	4.95	-45.36
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004858154	0	35	-1.0	-59.86	302.01	-0.20	-60.06
CC(C)=CCCC(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858155	0	45	-1.0	-48.99	358.04	5.27	-43.72
CN1C=CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858156	0	33	-1.0	-59.61	289.83	1.24	-58.37
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004858157	0	33	-1.0	-53.54	278.37	2.69	-50.85
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004858158	0	35	-1.0	-58.70	301.93	3.30	-55.40
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=N1	REAL250004858159	0	33	-1.0	-53.65	299.14	0.51	-53.14
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004858160	0	36	-1.0	-53.54	310.26	1.08	-52.46
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858161	0	42	-1.0	-52.03	337.69	4.44	-47.59
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CCC2=CC=CC=C21	REAL250004858162	0	40	-1.0	-52.48	329.53	5.03	-47.45
COC(=O)C12CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)(C1)C2	REAL250004858163	0	37	-1.0	-50.59	321.35	3.05	-47.54
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858164	0	39	-1.0	-54.63	328.12	2.54	-52.09
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004858165	0	32	-1.0	-49.18	293.54	2.01	-47.17
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858166	0	42	-1.0	-56.22	341.57	5.23	-50.99
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004858167	0	37	-1.0	-55.91	314.61	5.00	-50.91
CC1=NN(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C(=O)N1C	REAL250004858168	0	36	-1.0	-64.09	317.42	1.81	-62.28
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004858169	0	38	-1.0	-55.58	322.27	3.48	-52.10
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004858170	0	31	-1.0	-51.33	280.82	1.27	-50.06
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004858171	0	45	-1.0	-49.51	341.88	4.86	-44.65
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004858172	0	36	-1.0	-56.21	311.07	0.73	-55.48
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858173	0	36	-1.0	-51.23	307.57	2.92	-48.31
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858174	0	36	-1.0	-55.01	309.19	3.98	-51.03
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858175	0	36	-1.0	-52.62	307.52	2.92	-49.70
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858176	0	34	-1.0	-53.55	294.88	3.09	-50.46
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004858177	0	39	-1.0	-50.95	310.81	3.65	-47.30
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004858178	0	35	-1.0	-53.03	306.39	3.39	-49.64
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CN1	REAL250004858179	0	37	-1.0	-59.25	311.49	2.54	-56.71
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004858180	0	43	-1.0	-51.74	336.52	4.81	-46.93
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004858181	0	40	-1.0	-50.99	327.94	5.14	-45.85
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004858182	0	37	-1.0	-52.61	307.97	4.03	-48.58
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004858183	0	38	-1.0	-51.77	301.08	3.76	-48.01
CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)N1C=CN=C1	REAL250004858184	0	36	-1.0	-44.93	305.36	3.39	-41.54
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858185	0	36	-1.0	-59.77	311.36	2.11	-57.66
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858186	0	33	-1.0	-59.44	296.12	1.93	-57.51
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CN2CCCCC2=N1	REAL250004858187	0	40	-1.0	-63.40	330.79	3.79	-59.61
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858188	0	33	-1.0	-54.34	304.74	2.17	-52.17
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858189	0	39	-1.0	-59.38	323.90	0.26	-59.12
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004858190	0	40	-1.0	-52.86	324.12	4.55	-48.31
COC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C(F)(F)F	REAL250004858191	0	33	-1.0	-45.37	295.78	1.34	-44.03
CSCC1(CC(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004858192	0	37	-1.0	-49.35	320.83	3.63	-45.72
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1C=NC(C(N)=O)=N1	REAL250004858193	0	33	-1.0	-62.41	300.63	-1.67	-64.08
CC(C)(C)N1N=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858194	0	37	-1.0	-55.16	320.83	0.54	-54.62
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=C1C#N	REAL250004858195	0	35	-1.0	-48.36	315.04	2.61	-45.75
CC1=CC2=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=CN2C=C1	REAL250004858196	0	36	-1.0	-69.32	313.38	4.66	-64.66
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1(C#N)CCCCC1	REAL250004858197	0	40	-1.0	-55.30	320.49	3.39	-51.91
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC(F)(F)F	REAL250004858198	0	35	-1.0	-44.76	295.96	2.57	-42.19
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858199	0	37	-1.0	-51.71	312.18	3.14	-48.57
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004858200	0	38	-1.0	-48.73	309.35	1.98	-46.75
CC(=CC(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)(C)C	REAL250004858201	0	39	-1.0	-51.77	311.79	3.41	-48.36
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C(C)(C)C)N=N1	REAL250004858202	0	33	-1.0	-58.09	298.45	0.56	-57.53
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858203	0	40	-1.0	-46.88	333.02	0.78	-46.10
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004858204	0	37	-1.0	-55.41	319.31	3.05	-52.36
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004858205	0	38	-1.0	-55.89	313.52	2.97	-52.92
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004858206	0	34	-1.0	-46.06	300.04	3.33	-42.73
CC(=CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CO1	REAL250004858207	0	34	-1.0	-50.80	297.29	2.82	-47.98
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004858208	0	30	-1.0	-52.18	269.91	1.31	-50.87
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C2=NOC=C2)OC=N1	REAL250004858209	0	32	-1.0	-66.70	293.08	-1.16	-67.86
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858210	0	39	-1.0	-55.47	322.25	4.57	-50.90
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004858211	0	39	-1.0	-49.40	326.68	2.49	-46.91
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004858212	0	37	-1.0	-51.27	297.04	3.61	-47.66
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004858213	0	38	-1.0	-52.14	325.53	3.29	-48.85
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004858214	0	33	-1.0	-54.56	293.40	3.72	-50.84
COC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCOC1	REAL250004858215	0	38	-1.0	-52.02	308.47	0.89	-51.13
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004858216	0	38	-1.0	-55.72	319.15	2.99	-52.73
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004858217	0	33	-1.0	-50.47	292.94	2.97	-47.50
COCCCOCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858218	0	40	-1.0	-48.07	338.48	0.41	-47.66
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858219	0	36	-1.0	-52.31	315.50	0.81	-51.50
CC1=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)OC=C1	REAL250004858220	0	33	-1.0	-52.51	289.09	2.26	-50.25
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004858221	0	34	-1.0	-58.38	293.21	2.30	-56.08
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858222	0	38	-1.0	-48.69	314.51	3.30	-45.39
CC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(N)=N1	REAL250004858223	0	33	-1.0	-46.33	287.16	-0.07	-46.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004858224	0	38	-1.0	-61.54	313.51	4.02	-57.52
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004858225	0	37	-1.0	-54.13	314.61	5.01	-49.12
COC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCCC1	REAL250004858226	0	40	-1.0	-53.78	312.30	3.40	-50.38
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858227	0	40	-1.0	-52.83	333.52	5.37	-47.46
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004858228	0	38	-1.0	-54.68	320.19	3.89	-50.79
COC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCCCC1	REAL250004858229	0	43	-1.0	-54.17	333.56	4.03	-50.14
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858230	0	36	-1.0	-49.98	306.80	2.89	-47.09
CC1CC2=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=C2O1	REAL250004858231	0	38	-1.0	-53.75	322.28	3.50	-50.25
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004858232	0	43	-1.0	-51.53	334.18	4.70	-46.83
COCC1=CSC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858233	0	34	-1.0	-54.66	311.89	1.55	-53.11
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858234	0	37	-1.0	-55.36	297.63	2.62	-52.74
CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCCO1	REAL250004858235	0	40	-1.0	-50.46	317.80	2.10	-48.36
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004858236	0	34	-1.0	-54.99	295.35	0.38	-54.61
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004858237	0	33	-1.0	-54.16	294.61	0.63	-53.53
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004858238	0	37	-1.0	-50.85	306.56	3.77	-47.08
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004858239	0	33	-1.0	-47.53	290.22	2.67	-44.86
CC(C)(C)S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004858240	0	30	-1.0	-58.06	275.37	1.02	-57.04
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004858241	0	40	-1.0	-51.01	319.12	3.92	-47.09
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858242	0	40	-1.0	-50.36	329.16	2.35	-48.01
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004858243	0	29	-1.0	-60.99	265.81	1.07	-59.92
COCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCCC1	REAL250004858244	0	43	-1.0	-53.20	333.82	2.93	-50.27
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCCN12	REAL250004858245	0	40	-1.0	-55.56	320.09	3.64	-51.92
CC1=CC=CC=C1CC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858246	0	42	-1.0	-50.33	342.04	5.27	-45.06
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)OC(C(F)F)=C1	REAL250004858247	0	33	-1.0	-49.62	300.78	2.55	-47.07
COCC(OC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858248	0	34	-1.0	-50.23	294.73	-0.25	-50.48
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004858249	0	35	-1.0	-54.17	298.60	0.81	-53.36
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1(C#N)CCOCC1	REAL250004858250	0	38	-1.0	-52.80	312.06	1.06	-51.74
CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CO1	REAL250004858251	0	36	-1.0	-48.51	306.62	2.94	-45.57
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004858252	0	43	-1.0	-52.50	323.65	4.48	-48.02
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004858253	0	31	-1.0	-47.42	282.18	1.01	-46.41
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004858254	0	43	-1.0	-50.58	340.64	5.10	-45.48
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=N1	REAL250004858255	0	31	-1.0	-52.92	290.93	2.04	-50.88
CCCC(OCC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858256	0	39	-1.0	-53.67	320.56	2.85	-50.82
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004858257	0	38	-1.0	-52.22	314.32	5.19	-47.03
CCOC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1CC1	REAL250004858258	0	37	-1.0	-53.92	311.91	3.26	-50.66
CSC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004858259	0	34	-1.0	-52.44	309.06	2.63	-49.81
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004858260	0	31	-1.0	-52.65	287.97	3.07	-49.58
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858261	0	39	-1.0	-55.97	325.60	4.81	-51.16
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004858262	0	34	-1.0	-53.40	299.46	2.12	-51.28
CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=NC=C1	REAL250004858263	0	38	-1.0	-48.07	317.95	2.94	-45.13
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004858264	0	32	-1.0	-52.99	293.29	2.40	-50.59
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004858265	0	29	-1.0	-54.51	271.28	0.65	-53.86
CC1=CC=CC=C1COCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858266	0	40	-1.0	-55.58	338.45	4.45	-51.13
CC1=CC=CC(COCC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858267	0	40	-1.0	-54.38	343.68	4.43	-49.95
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004858268	0	29	-1.0	-49.16	260.18	-2.90	-52.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004858269	0	32	-1.0	-59.68	295.83	2.34	-57.34
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004858270	0	33	-1.0	-58.43	302.61	1.76	-56.67
CC1=CN2C=CN=C2C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858271	0	36	-1.0	-63.12	313.23	4.35	-58.77
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004858272	0	40	-1.0	-51.72	321.37	4.34	-47.38
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858273	0	36	-1.0	-50.36	301.57	2.48	-47.88
CC1=CC=C(COCC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004858274	0	40	-1.0	-54.33	343.68	4.44	-49.89
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858275	0	33	-1.0	-50.14	289.71	3.06	-47.08
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858275	1	34	0.0	-45.07	292.08	3.54	-41.53
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1C	REAL250004858276	0	37	-1.0	-54.92	309.43	2.91	-52.01
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858277	0	36	-1.0	-67.91	311.01	1.57	-66.34
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858278	0	30	-1.0	-48.18	278.90	1.53	-46.65
CC1=CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)=CC(C)=C1	REAL250004858279	0	39	-1.0	-51.88	330.61	4.80	-47.08
CCOC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC1	REAL250004858280	0	37	-1.0	-50.98	304.32	1.69	-49.29
CCN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858281	0	33	-1.0	-48.68	300.42	2.38	-46.30
CCCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)C	REAL250004858282	0	44	-1.0	-49.81	338.47	4.86	-44.95
COC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCC1	REAL250004858283	0	37	-1.0	-52.42	306.83	2.68	-49.74
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004858284	0	40	-1.0	-50.87	321.33	4.34	-46.53
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC(F)=CC=C21	REAL250004858285	0	37	-1.0	-49.09	312.49	4.83	-44.26
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858286	0	30	-1.0	-59.31	284.39	1.07	-58.24
COC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004858287	0	38	-1.0	-53.28	327.14	3.31	-49.97
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004858288	0	27	-1.0	-52.72	270.33	2.32	-50.40
CC(=CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CS1	REAL250004858289	0	34	-1.0	-50.06	306.33	3.79	-46.27
CN1C=C(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)N=N1	REAL250004858290	0	35	-1.0	-55.04	305.98	0.76	-54.28
CCOCCOCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858291	0	43	-1.0	-54.40	360.29	1.53	-52.87
CSC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C(C)O1	REAL250004858292	0	34	-1.0	-51.57	312.17	2.82	-48.75
CC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=N1	REAL250004858293	0	36	-1.0	-54.94	318.13	1.47	-53.47
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858294	0	33	-1.0	-53.71	289.77	1.39	-52.32
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004858295	0	33	-1.0	-55.70	297.50	3.28	-52.42
COC1=NOC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858296	0	36	-1.0	-46.61	317.12	-0.14	-46.75
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004858297	0	36	-1.0	-51.54	314.89	3.16	-48.38
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004858298	0	32	-1.0	-50.55	297.36	2.37	-48.18
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004858299	0	27	-1.0	-53.34	270.30	2.26	-51.08
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004858300	0	41	-1.0	-53.49	332.90	2.77	-50.72
CCC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)(C)C	REAL250004858301	0	44	-1.0	-49.31	329.65	3.81	-45.50
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858302	0	36	-1.0	-49.78	306.50	4.31	-45.47
COCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CS1	REAL250004858303	0	34	-1.0	-55.09	307.20	1.54	-53.55
CN1C=CC2=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C21	REAL250004858304	0	37	-1.0	-58.43	319.10	4.65	-53.78
CC1CCN2C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=C2C1	REAL250004858305	0	40	-1.0	-61.48	331.81	3.51	-57.97
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004858306	0	39	-1.0	-47.53	318.76	3.86	-43.67
CC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858307	0	40	-1.0	-53.13	337.12	5.51	-47.62
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004858308	0	30	-1.0	-51.97	282.45	1.89	-50.08
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004858309	0	29	-1.0	-50.96	270.29	-1.66	-52.62
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004858310	0	33	-1.0	-52.27	305.01	1.96	-50.31
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004858311	0	32	-1.0	-53.36	286.61	1.95	-51.41
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004858312	0	36	-1.0	-49.70	319.60	-1.46	-51.16
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004858313	0	35	-1.0	-60.48	301.92	0.53	-59.95
CCOC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)C	REAL250004858314	0	39	-1.0	-53.05	314.67	3.13	-49.92
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)C	REAL250004858315	0	39	-1.0	-46.66	312.64	0.73	-45.93
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858316	0	36	-1.0	-46.47	290.88	0.05	-46.42
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858317	0	32	-1.0	-48.65	283.38	1.56	-47.09
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004858318	0	34	-1.0	-51.02	300.17	3.10	-47.92
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004858319	0	35	-1.0	-68.56	301.84	-1.36	-69.92
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858320	0	36	-1.0	-47.45	300.67	-0.36	-47.81
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(F)=C1F	REAL250004858321	0	33	-1.0	-58.35	296.53	3.67	-54.68
CC(=O)N[C@H](CC(C)C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858322	0	42	-1.0	-47.24	335.63	0.89	-46.35
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=C2C=C1	REAL250004858323	0	36	-1.0	-61.68	315.54	3.88	-57.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004858324	0	32	-1.0	-56.88	298.51	2.35	-54.53
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858325	0	32	-1.0	-48.74	278.88	-0.27	-49.01
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004858326	0	33	-1.0	-62.20	291.08	3.23	-58.97
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CCC1	REAL250004858327	0	40	-1.0	-51.01	328.90	3.84	-47.17
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858328	0	35	-1.0	-49.50	303.25	2.15	-47.35
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004858329	0	33	-1.0	-53.38	295.33	3.25	-50.13
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004858330	0	37	-1.0	-53.89	297.38	3.61	-50.28
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC1(C)Br	REAL250004858331	0	30	-1.0	-49.88	276.04	2.50	-47.38
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004858332	0	33	-1.0	-55.71	284.75	2.81	-52.90
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCCO1	REAL250004858333	0	43	-1.0	-48.86	333.02	2.69	-46.17
CN1N=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C2=CC=CC=C21	REAL250004858334	0	36	-1.0	-63.32	315.15	2.73	-60.59
CC1OC(C)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1C	REAL250004858335	0	40	-1.0	-52.91	315.72	2.47	-50.44
CN1C(=O)CN(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=O	REAL250004858336	0	35	-1.0	-53.87	310.57	0.44	-53.43
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004858337	0	38	-1.0	-51.50	304.89	1.58	-49.92
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858338	0	36	-1.0	-54.55	296.09	1.84	-52.71
CSC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CO1	REAL250004858339	0	31	-1.0	-54.08	292.61	2.02	-52.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004858340	0	30	-1.0	-54.74	283.20	1.91	-52.83
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004858341	0	37	-1.0	-52.43	306.61	3.95	-48.48
CSCCCCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858342	0	42	-1.0	-49.88	358.51	4.85	-45.03
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CSC1=CC=CC=C1	REAL250004858343	0	35	-1.0	-52.93	323.26	4.54	-48.39
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858344	0	37	-1.0	-67.47	305.54	2.27	-65.20
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004858345	0	34	-1.0	-51.31	306.45	3.81	-47.50
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=C2CCCCN2N=C1	REAL250004858346	0	40	-1.0	-54.78	331.53	2.88	-51.90
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004858347	0	34	-1.0	-48.87	286.01	0.62	-48.25
CC1C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1C1CC1	REAL250004858348	0	37	-1.0	-51.82	300.28	3.99	-47.83
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004858349	0	37	-1.0	-52.63	301.46	3.56	-49.07
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004858350	0	40	-1.0	-53.81	308.48	3.75	-50.06
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1C	REAL250004858351	0	36	-1.0	-50.39	304.87	1.07	-49.32
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004858352	0	38	-1.0	-57.56	322.49	4.11	-53.45
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(F)(F)CC1	REAL250004858353	0	39	-1.0	-46.53	314.43	3.48	-43.05
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858354	0	36	-1.0	-47.05	299.50	2.24	-44.81
COCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004858355	0	37	-1.0	-51.42	325.02	0.51	-50.91
COC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1C	REAL250004858356	0	40	-1.0	-55.32	330.80	3.56	-51.76
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004858357	0	40	-1.0	-50.88	335.51	5.37	-45.51
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858358	0	33	-1.0	-63.30	288.76	1.41	-61.89
CC1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)O1	REAL250004858359	0	37	-1.0	-48.66	300.00	1.23	-47.43
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004858360	0	38	-1.0	-51.42	291.10	3.68	-47.74
CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)=N1	REAL250004858361	0	36	-1.0	-54.68	309.48	2.03	-52.65
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004858362	0	33	-1.0	-47.25	303.61	2.00	-45.25
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004858363	0	32	-1.0	-54.96	294.62	2.02	-52.94
CCOC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCOC1	REAL250004858364	0	41	-1.0	-54.11	325.38	1.78	-52.33
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)C(C)(C)C	REAL250004858365	0	44	-1.0	-46.24	320.24	3.56	-42.68
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004858366	0	40	-1.0	-52.07	343.86	5.68	-46.39
CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCNC1=O	REAL250004858367	0	37	-1.0	-50.05	295.96	-0.20	-50.25
COC1=CN=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(F)=C1	REAL250004858368	0	33	-1.0	-57.78	295.32	0.34	-57.44
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004858369	0	39	-1.0	-49.56	331.54	2.83	-46.73
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004858370	0	37	-1.0	-68.79	316.19	3.44	-65.35
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858371	0	32	-1.0	-57.75	286.41	1.69	-56.06
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858372	0	32	-1.0	-45.09	283.05	1.68	-43.41
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004858373	0	41	-1.0	-52.93	340.85	3.16	-49.77
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004858374	0	28	-1.0	-47.34	268.96	1.33	-46.01
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004858375	0	30	-1.0	-51.07	282.40	0.73	-50.34
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004858376	0	36	-1.0	-53.17	321.42	4.19	-48.98
CCOCCCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858377	0	42	-1.0	-51.24	347.81	2.86	-48.38
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004858378	0	37	-1.0	-57.68	307.83	2.80	-54.88
CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C2CC2)=N1	REAL250004858379	0	40	-1.0	-56.66	340.99	3.59	-53.07
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004858380	0	41	-1.0	-52.38	322.48	2.14	-50.24
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004858381	0	32	-1.0	-47.72	286.94	4.02	-43.70
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004858382	0	35	-1.0	-60.89	306.51	3.28	-57.61
CCOC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCCC1	REAL250004858383	0	43	-1.0	-53.19	344.02	4.38	-48.81
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858384	0	37	-1.0	-52.65	307.40	3.98	-48.67
CCN1N=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1C	REAL250004858385	0	36	-1.0	-53.44	307.17	1.91	-51.53
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004858386	0	37	-1.0	-52.64	322.63	3.03	-49.61
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=NN1CCC#N	REAL250004858387	0	37	-1.0	-53.33	328.02	2.40	-50.93
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004858388	0	33	-1.0	-56.03	291.39	1.02	-55.01
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)N=C1	REAL250004858389	0	38	-1.0	-56.44	324.17	3.27	-53.17
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004858390	0	38	-1.0	-56.80	303.34	2.49	-54.31
CSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858391	0	32	-1.0	-55.78	294.50	0.32	-55.46
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004858392	0	33	-1.0	-53.70	295.79	0.35	-53.35
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004858393	0	32	-1.0	-52.82	285.21	-0.92	-53.74
CN1CCC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1=O	REAL250004858394	0	37	-1.0	-65.63	307.17	2.34	-63.29
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858395	0	42	-1.0	-53.42	324.11	4.03	-49.39
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004858396	0	33	-1.0	-57.95	298.31	1.96	-55.99
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004858397	0	36	-1.0	-51.03	318.30	3.95	-47.08
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004858398	0	32	-1.0	-53.48	287.65	1.95	-51.53
CCN1N=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1C1CC1	REAL250004858399	0	40	-1.0	-53.80	335.40	3.31	-50.49
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004858400	0	34	-1.0	-56.41	303.24	4.04	-52.37
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004858401	0	34	-1.0	-50.16	304.13	4.07	-46.09
CC1=NC(C(C)C)=NC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858402	0	40	-1.0	-46.44	335.12	2.66	-43.78
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004858403	0	33	-1.0	-55.14	290.32	2.96	-52.18
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004858404	0	34	-1.0	-64.60	286.78	-0.02	-64.62
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858405	0	33	-1.0	-51.50	283.70	-1.71	-53.21
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC2)=C1	REAL250004858406	0	36	-1.0	-48.64	309.88	3.39	-45.25
CN1C=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC1=O	REAL250004858407	0	32	-1.0	-60.87	286.53	1.29	-59.58
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004858408	0	39	-1.0	-53.98	319.38	-0.11	-54.09
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004858409	0	43	0.0	-58.60	322.45	3.38	-55.22
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004858410	0	35	-1.0	-53.69	303.25	4.24	-49.45
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004858411	0	30	-1.0	-58.85	284.36	2.70	-56.15
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CO1	REAL250004858412	0	43	-1.0	-53.43	338.69	3.45	-49.98
CC(C)(C)S(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004858413	0	38	-1.0	-47.38	305.54	3.01	-44.37
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004858414	0	37	-1.0	-50.43	295.97	3.54	-46.89
CCN1C=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1C	REAL250004858415	0	37	-1.0	-59.21	311.39	3.74	-55.47
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004858416	0	35	-1.0	-62.36	311.38	2.28	-60.08
CC(C)N1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858417	0	40	-1.0	-49.13	322.38	1.91	-47.22
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004858418	0	33	-1.0	-52.32	284.52	2.46	-49.86
CC(C)OC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC1	REAL250004858419	0	40	-1.0	-51.09	319.58	2.15	-48.94
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004858420	0	34	-1.0	-48.46	288.94	-1.00	-49.46
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858421	0	36	-1.0	-59.48	304.60	2.28	-57.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004858422	0	31	-1.0	-52.72	287.83	2.96	-49.76
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=N1	REAL250004858423	0	32	-1.0	-53.10	298.00	2.36	-50.74
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CO1	REAL250004858424	0	38	-1.0	-54.52	326.42	-0.03	-54.55
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004858425	0	37	-1.0	-50.25	312.29	4.30	-45.95
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CC(C)(C)CO1	REAL250004858426	0	43	-1.0	-51.49	346.43	2.75	-48.74
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)(C1)C2	REAL250004858427	0	43	-1.0	-52.65	348.70	4.87	-47.78
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004858428	0	38	-1.0	-42.53	286.12	3.22	-39.31
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004858429	0	38	-1.0	-50.34	312.69	2.34	-48.00
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004858430	0	30	-1.0	-61.09	284.41	2.65	-58.44
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858431	0	39	-1.0	-60.24	327.75	3.00	-57.24
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004858432	0	42	-1.0	-50.03	352.19	5.85	-44.18
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004858433	0	40	-1.0	-55.10	324.53	2.60	-52.50
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858434	0	37	-1.0	-51.62	302.87	1.02	-50.60
CC(C)(C)S(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004858435	0	39	-1.0	-49.22	326.17	0.18	-49.04
CCN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858436	0	40	-1.0	-51.39	337.21	3.98	-47.41
CC1=CN2N=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C2N=C1	REAL250004858437	0	35	-1.0	-65.67	310.57	2.38	-63.29
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004858438	0	41	-1.0	-57.31	331.81	3.49	-53.82
C=C1CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004858439	0	37	-1.0	-50.43	302.33	3.48	-46.95
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004858440	0	41	-1.0	-51.10	326.76	2.54	-48.56
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004858441	0	40	-1.0	-50.40	308.38	3.88	-46.52
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858442	0	37	-1.0	-54.12	309.33	2.92	-51.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004858443	0	34	-1.0	-51.66	294.93	2.69	-48.97
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858444	0	32	-1.0	-45.78	283.21	1.68	-44.10
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCCO1	REAL250004858445	0	37	-1.0	-56.75	300.99	2.19	-54.56
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004858446	0	37	-1.0	-49.33	316.64	3.82	-45.51
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004858447	0	35	-1.0	-51.08	314.04	1.99	-49.09
CC(C)(C)S(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004858448	0	36	-1.0	-53.92	315.03	2.07	-51.85
CCN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858449	0	34	-1.0	-52.95	305.07	4.18	-48.77
CC1C2=CNN=C2CCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858450	0	40	-1.0	-51.09	323.93	2.06	-49.03
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004858451	0	37	-1.0	-51.32	296.63	4.02	-47.30
COC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCSC1	REAL250004858452	0	35	-1.0	-45.98	296.28	1.06	-44.92
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004858453	0	32	-1.0	-52.88	288.99	1.87	-51.01
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858454	0	39	-1.0	-60.74	328.31	3.25	-57.49
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004858455	0	43	-1.0	-52.26	335.17	5.09	-47.17
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858456	0	33	-1.0	-60.56	290.66	2.33	-58.23
CC1CCC2=C(C1)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=NN2	REAL250004858457	0	40	-1.0	-60.68	328.58	2.20	-58.48
CC1CCC2=NNC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C2C1	REAL250004858457	1	40	-1.0	-50.92	328.52	2.18	-48.74
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858458	0	38	-1.0	-51.62	313.07	1.78	-49.84
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004858459	0	37	-1.0	-62.33	308.22	-0.98	-63.31
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858460	0	37	-1.0	-51.59	300.08	3.36	-48.23
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004858461	0	32	-1.0	-57.07	294.64	2.73	-54.34
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004858462	0	40	-1.0	-51.66	336.12	5.61	-46.05
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858463	0	34	-1.0	-58.11	303.34	1.58	-56.53
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004858464	0	33	-1.0	-48.28	276.18	2.03	-46.25
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004858465	0	36	-1.0	-63.37	314.09	1.26	-62.11
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1C	REAL250004858466	0	38	-1.0	-55.28	322.90	4.02	-51.26
CCN1N=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1C1CC1	REAL250004858467	0	40	-1.0	-61.65	341.37	3.42	-58.23
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858468	0	34	-1.0	-61.88	301.78	-1.03	-62.91
CN1C=NC2=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=C21	REAL250004858469	0	35	-1.0	-58.97	309.55	3.29	-55.68
CC1=NNC2=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CC=C12	REAL250004858470	0	36	-1.0	-58.71	311.81	2.28	-56.43
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC(C)=C1C#N	REAL250004858471	0	37	-1.0	-48.02	324.46	4.29	-43.73
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858472	0	37	-1.0	-58.56	314.49	1.91	-56.65
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CN(S(C)(=O)=O)C1	REAL250004858473	0	35	-1.0	-56.05	314.01	-2.22	-58.27
CN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N(C)C1=O	REAL250004858474	0	34	-1.0	-51.80	297.06	1.54	-50.26
CC(C)(C)S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004858475	0	31	-1.0	-46.61	278.72	0.65	-45.96
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858476	0	34	-1.0	-60.87	302.27	3.45	-57.42
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004858477	0	37	-1.0	-50.42	299.78	3.63	-46.79
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004858478	0	30	-1.0	-59.19	284.40	2.76	-56.43
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004858479	0	34	-1.0	-68.77	300.50	1.77	-67.00
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCO1	REAL250004858480	0	43	-1.0	-50.97	339.99	2.75	-48.22
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004858481	0	38	-1.0	-55.58	313.57	2.93	-52.65
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004858482	0	36	-1.0	-57.41	300.49	3.14	-54.27
COC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CS(=O)(=O)C1	REAL250004858483	0	34	-1.0	-50.51	299.85	-2.96	-53.47
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004858484	0	41	-1.0	-56.75	336.65	3.81	-52.94
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004858485	0	40	-1.0	-50.80	313.11	4.29	-46.51
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858486	0	34	-1.0	-49.42	302.26	3.90	-45.52
CCCCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004858487	0	39	-1.0	-53.54	323.67	4.02	-49.52
CC1=CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)=NO1	REAL250004858488	0	32	-1.0	-57.60	283.95	1.67	-55.93
COC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CN=C1F	REAL250004858489	0	33	-1.0	-50.85	296.27	1.48	-49.37
CC1=CC(Cl)=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858490	0	32	-1.0	-53.73	299.63	2.09	-51.64
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1(C)CC1	REAL250004858491	0	40	-1.0	-53.20	329.54	5.42	-47.78
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858492	0	44	-1.0	-45.58	318.72	4.16	-41.42
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCSCC1	REAL250004858493	0	35	-1.0	-43.91	303.45	2.53	-41.38
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004858494	0	39	-1.0	-53.14	315.57	2.47	-50.67
CC1=NOC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858495	0	32	-1.0	-51.08	284.72	1.67	-49.41
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004858496	0	37	-1.0	-46.59	317.65	1.63	-44.96
CC1=CC(C#N)=CC(C)=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858497	0	37	-1.0	-49.57	326.66	4.12	-45.45
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858498	0	37	-1.0	-50.89	319.25	2.50	-48.39
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004858499	0	33	-1.0	-60.23	293.30	4.24	-55.99
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004858500	0	33	-1.0	-53.31	296.94	3.26	-50.05
C=CC1(CC(=O)[N-]S(=O)(=O)C(C)(C)C)CCCCC1	REAL250004858501	0	43	-1.0	-48.45	324.20	4.17	-44.28
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858502	0	36	-1.0	-49.74	315.81	2.91	-46.83
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004858503	0	33	-1.0	-57.11	298.73	3.93	-53.18
CC1=C2C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)OC2=CC=C1	REAL250004858504	0	36	-1.0	-55.23	315.87	3.82	-51.41
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858505	0	39	-1.0	-59.75	330.05	2.64	-57.11
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004858506	0	37	-1.0	-52.92	315.12	2.57	-50.35
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004858507	0	32	-1.0	-55.39	289.75	1.38	-54.01
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004858508	0	37	-1.0	-51.68	309.66	3.37	-48.31
CC1=C(C=CC(=O)[N-]S(=O)(=O)C(C)(C)C)SC=N1	REAL250004858509	0	33	-1.0	-52.15	302.52	1.77	-50.38
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004858510	0	35	-1.0	-63.36	300.35	3.60	-59.76
CC1=CC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)=NO1	REAL250004858511	0	35	-1.0	-51.80	306.10	2.40	-49.40
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858512	0	42	0.0	-40.74	322.28	3.28	-37.46
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858512	1	42	0.0	-40.70	322.22	3.28	-37.42
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858512	1	41	-1.0	-53.14	321.31	1.25	-51.89
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004858513	0	33	-1.0	-48.93	299.02	2.30	-46.63
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858514	0	37	-1.0	-48.27	304.66	1.39	-46.88
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858515	0	39	-1.0	-52.12	321.83	4.53	-47.59
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=NC=N1	REAL250004858516	0	32	-1.0	-50.80	288.58	-0.74	-51.54
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858517	0	32	-1.0	-52.82	288.42	-2.51	-55.33
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004858518	0	32	-1.0	-46.22	287.53	-0.85	-47.07
CC(C)(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004858519	0	35	-1.0	-45.90	290.96	2.46	-43.44
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858520	0	34	-1.0	-50.62	287.66	0.46	-50.16
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004858521	0	31	-1.0	-50.04	289.67	1.69	-48.35
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004858522	0	30	-1.0	-47.28	289.00	2.03	-45.25
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004858523	0	36	-1.0	-53.86	293.59	3.06	-50.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004858524	0	42	-1.0	-53.23	321.98	3.59	-49.64
CC1=CN=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)=C1	REAL250004858525	0	35	-1.0	-56.24	298.75	2.26	-53.98
CC(C)C1(C(=O)[N-]S(=O)(=O)C(C)(C)C)COC1	REAL250004858526	0	37	-1.0	-51.48	295.42	0.76	-50.72
CC(C)(C)S(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004858527	0	34	-1.0	-53.45	317.62	-0.03	-53.48
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004858528	0	32	-1.0	-59.50	286.48	1.30	-58.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004858529	0	41	-1.0	-52.41	314.60	2.39	-50.02
CC1=CN=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1C	REAL250004858530	0	35	-1.0	-58.20	299.99	2.20	-56.00
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004858531	0	43	0.0	-69.13	343.32	3.22	-65.91
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004858532	0	29	-1.0	-42.38	283.01	1.55	-40.83
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004858533	0	37	-1.0	-62.23	311.00	2.91	-59.32
CC1=NC2=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CNC2=N1	REAL250004858534	0	35	-1.0	-76.39	307.61	1.76	-74.63
CC1=NC2=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CN=C2N1	REAL250004858534	1	35	-1.0	-64.86	307.77	1.75	-63.11
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858535	0	37	-1.0	-50.84	315.71	3.13	-47.71
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004858536	0	40	-1.0	-48.93	310.70	1.76	-47.17
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004858537	0	34	-1.0	-52.66	304.15	2.01	-50.65
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)OC2	REAL250004858538	0	41	-1.0	-50.69	322.47	2.19	-48.50
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004858539	0	42	-1.0	-52.41	323.64	3.92	-48.49
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)SN=N1	REAL250004858540	0	34	-1.0	-44.55	305.82	1.28	-43.27
CC(C)CC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)COC1	REAL250004858541	0	40	-1.0	-51.39	316.32	1.60	-49.79
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(C2(C)CC2)=CC=C1	REAL250004858542	0	40	-1.0	-56.06	331.88	5.39	-50.67
CN1C=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)N=N1	REAL250004858543	0	32	-1.0	-62.65	283.83	0.03	-62.62
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858544	0	35	-1.0	-47.81	306.12	2.45	-45.36
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004858545	0	42	-1.0	-52.00	330.72	4.13	-47.87
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004858546	0	43	-1.0	-51.09	340.74	4.65	-46.44
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)CC(C)(C)C1	REAL250004858547	0	45	-1.0	-52.04	344.77	4.51	-47.53
CC(C)CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)C	REAL250004858548	0	44	-1.0	-49.99	334.93	4.79	-45.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C2CCC(C2)C1(C)C	REAL250004858549	0	43	-1.0	-52.88	322.18	4.17	-48.71
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004858550	0	37	-1.0	-58.71	322.35	0.25	-58.46
C[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)N1C=NN=N1	REAL250004858551	0	31	-1.0	-50.11	276.22	0.44	-49.67
CNC(=O)CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858552	0	33	-1.0	-50.16	287.39	-1.19	-51.35
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C(C)(C)C)CCC1	REAL250004858553	0	37	-1.0	-47.83	305.92	3.46	-44.37
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004858554	0	31	-1.0	-51.90	290.76	3.35	-48.55
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004858555	0	33	-1.0	-57.20	297.53	-2.04	-59.24
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004858556	0	33	-1.0	-66.12	296.18	-2.22	-68.34
CC(C)(C)S(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004858557	0	40	-1.0	-54.05	321.39	3.17	-50.88
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004858558	0	35	-1.0	-60.39	307.48	3.27	-57.12
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004858559	0	36	-1.0	-47.81	310.72	3.51	-44.30
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=C1F	REAL250004858560	0	32	-1.0	-54.41	288.04	1.58	-52.83
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004858561	0	35	-1.0	-51.46	289.82	1.34	-50.12
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004858562	0	39	-1.0	-49.75	320.92	3.98	-45.77
CC(C)(C)S(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004858563	0	33	-1.0	-51.09	300.63	0.77	-50.32
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1COCC(C)(C)O1	REAL250004858564	0	41	-1.0	-54.77	330.21	1.71	-53.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004858565	0	40	-1.0	-51.30	315.75	1.78	-49.52
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004858566	0	35	-1.0	-47.61	310.41	3.21	-44.40
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004858567	0	34	-1.0	-51.68	300.06	1.11	-50.57
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858568	0	41	-1.0	-57.84	340.51	3.59	-54.25
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858569	0	39	-1.0	-48.99	299.54	3.40	-45.59
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004858570	0	40	-1.0	-52.77	321.88	4.53	-48.24
COC1CCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858571	0	37	-1.0	-56.16	303.06	1.66	-54.50
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004858572	0	37	-1.0	-51.17	292.34	3.47	-47.70
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004858573	0	36	-1.0	-56.22	309.31	2.44	-53.78
CCC1=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CS1	REAL250004858574	0	32	-1.0	-56.66	294.55	1.19	-55.47
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004858575	0	40	-1.0	-51.11	304.17	4.00	-47.11
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004858576	0	40	-1.0	-49.39	313.75	4.14	-45.25
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004858577	0	35	-1.0	-52.64	288.30	1.42	-51.22
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004858578	0	40	-1.0	-54.14	317.06	4.05	-50.09
COCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCCO1	REAL250004858579	0	41	-1.0	-53.12	328.19	0.96	-52.16
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004858580	0	33	-1.0	-52.31	292.60	2.24	-50.07
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004858581	0	34	-1.0	-54.82	301.24	3.22	-51.60
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)=C1	REAL250004858582	0	40	-1.0	-51.15	334.06	3.27	-47.88
CN1N=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1C(F)F	REAL250004858583	0	33	-1.0	-57.70	298.46	1.22	-56.48
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004858584	0	32	-1.0	-54.93	292.23	2.01	-52.92
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004858585	0	38	-1.0	-54.38	302.89	4.10	-50.28
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858586	0	40	-1.0	-52.17	315.80	4.11	-48.06
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858587	0	39	-1.0	-53.28	321.17	4.99	-48.29
CC(=O)N1CSC[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858588	0	35	-1.0	-61.26	304.69	1.80	-59.46
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858589	0	33	-1.0	-70.07	290.28	2.40	-67.67
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2SC=NC2=C1	REAL250004858590	0	32	-1.0	-56.31	296.44	2.28	-54.03
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004858591	0	36	-1.0	-57.38	315.60	3.26	-54.12
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004858592	0	34	-1.0	-53.14	297.73	4.00	-49.14
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004858593	0	34	-1.0	-51.75	304.14	4.07	-47.68
COC1=CC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858594	0	35	-1.0	-53.31	313.51	3.69	-49.62
CC(C)(C)S(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004858595	0	43	-1.0	-52.63	336.46	3.83	-48.80
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004858596	0	40	-1.0	-51.39	308.45	4.04	-47.35
COC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCCCC1	REAL250004858597	0	43	-1.0	-52.07	320.72	1.97	-50.10
CC(=O)NC(C)(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)C	REAL250004858598	0	42	-1.0	-46.80	328.16	0.85	-45.95
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004858599	0	40	-1.0	-56.39	326.41	5.33	-51.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004858600	0	40	-1.0	-53.99	331.86	5.39	-48.60
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004858601	0	38	-1.0	-52.87	325.88	3.88	-48.99
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004858602	0	33	-1.0	-49.70	292.17	1.07	-48.63
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858603	0	32	-1.0	-49.59	283.93	1.45	-48.14
CN1N=CC(Cl)=C1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858604	0	33	-1.0	-49.39	304.56	1.49	-47.90
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004858605	0	36	-1.0	-58.86	307.32	1.66	-57.20
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004858606	0	40	-1.0	-50.59	315.38	4.33	-46.26
CC1=NSC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858607	0	29	-1.0	-48.39	273.16	1.04	-47.35
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004858608	0	33	-1.0	-68.20	291.94	4.01	-64.19
CC1=CC=CN2N=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C12	REAL250004858609	0	36	-1.0	-62.76	315.97	3.09	-59.67
CN1N=CC2=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C21	REAL250004858610	0	35	-1.0	-49.17	309.57	0.94	-48.23
CCOCCOCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858611	0	40	-1.0	-49.69	338.79	0.76	-48.93
CC(C)(C)S(=O)(=O)[N-]C(=O)COC1(C)CCOCC1	REAL250004858612	0	41	-1.0	-53.86	327.56	1.40	-52.46
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004858613	0	38	-1.0	-55.70	316.37	2.25	-53.45
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004858614	0	37	-1.0	-55.81	303.32	-0.64	-56.45
CC1=CSC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858615	0	33	-1.0	-49.94	299.66	3.26	-46.68
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)(C)C	REAL250004858616	0	42	-1.0	-46.93	329.73	1.41	-45.52
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004858617	0	33	-1.0	-52.61	282.22	2.65	-49.96
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004858618	0	34	-1.0	-46.06	300.04	3.33	-42.73
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004858619	0	37	-1.0	-55.46	309.20	4.90	-50.56
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004858620	0	30	-1.0	-51.37	285.36	1.35	-50.02
COC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1C	REAL250004858621	0	37	-1.0	-54.32	314.88	2.96	-51.36
COC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CS1	REAL250004858622	0	31	-1.0	-60.23	286.49	2.13	-58.10
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004858623	0	34	-1.0	-50.03	296.53	3.34	-46.69
COCC1(CC(=O)[N-]S(=O)(=O)C(C)(C)C)CCCC1	REAL250004858624	0	43	-1.0	-50.69	337.30	2.71	-47.98
C#CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCCO1	REAL250004858625	0	39	-1.0	-51.65	318.86	2.71	-48.94
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004858626	0	33	-1.0	-65.60	299.60	-0.56	-66.16
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858627	0	36	-1.0	-50.42	305.82	0.78	-49.64
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004858628	0	31	-1.0	-51.51	278.38	1.67	-49.84
C[C@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858629	0	45	-1.0	-50.53	346.82	4.97	-45.56
CC1=CC(COCC(=O)[N-]S(=O)(=O)C(C)(C)C)=NO1	REAL250004858630	0	36	-1.0	-52.62	318.46	1.93	-50.69
CCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)=N1	REAL250004858631	0	39	-1.0	-54.14	330.97	2.79	-51.35
CCCN1N=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1C	REAL250004858632	0	39	-1.0	-52.70	329.50	2.70	-50.00
CC(C)(C)S(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004858633	0	30	-1.0	-52.55	281.93	1.17	-51.38
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004858634	0	40	-1.0	-48.06	316.08	1.90	-46.16
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004858635	0	44	-1.0	-50.95	352.24	5.49	-45.46
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=C1	REAL250004858636	0	32	-1.0	-53.42	295.18	2.36	-51.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004858637	0	32	-1.0	-54.39	284.24	0.25	-54.14
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858638	0	37	-1.0	-53.88	313.12	4.79	-49.09
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004858639	0	43	-1.0	-53.76	322.33	4.40	-49.36
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004858640	0	41	-1.0	-55.66	324.18	3.60	-52.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004858641	0	39	-1.0	-51.03	326.22	3.64	-47.39
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004858642	0	31	-1.0	-52.02	289.28	1.37	-50.65
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004858643	0	32	-1.0	-48.13	284.18	1.68	-46.45
CC1=CC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858644	0	39	-1.0	-50.39	326.39	3.79	-46.60
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004858645	0	35	-1.0	-52.54	291.61	1.41	-51.13
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004858646	0	36	-1.0	-51.38	310.74	3.09	-48.29
CC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004858647	0	42	-1.0	-49.51	344.05	5.37	-44.14
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C(C)O1	REAL250004858648	0	36	-1.0	-54.10	309.55	3.17	-50.93
CCC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C(C)O1	REAL250004858649	0	36	-1.0	-53.21	309.55	3.18	-50.03
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858650	0	38	-1.0	-57.47	311.16	3.01	-54.46
CN1N=NC2=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C21	REAL250004858651	0	35	-1.0	-50.07	303.30	0.97	-49.10
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858652	0	34	-1.0	-46.60	288.68	0.57	-46.03
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858653	0	37	-1.0	-60.00	320.55	2.61	-57.39
COC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCCOC1	REAL250004858654	0	41	-1.0	-53.47	332.09	1.39	-52.08
CN1C=CC2=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=C21	REAL250004858655	0	37	-1.0	-60.36	319.06	4.66	-55.70
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004858656	0	33	-1.0	-57.46	297.29	3.30	-54.16
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858657	0	44	-1.0	-49.73	340.24	4.24	-45.49
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004858658	0	40	-1.0	-52.80	337.11	5.52	-47.28
CCCC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C(C)O1	REAL250004858659	0	39	-1.0	-52.65	331.05	3.96	-48.69
CN1C=CC2=CC=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C21	REAL250004858660	0	36	-1.0	-59.88	311.76	2.36	-57.52
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)OC=N1	REAL250004858661	0	32	-1.0	-51.23	282.01	-1.19	-52.42
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004858662	0	36	-1.0	-56.55	308.37	0.20	-56.35
CC(C)(C)C1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858663	0	41	-1.0	-51.67	336.90	3.41	-48.26
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004858664	0	34	-1.0	-55.19	301.74	1.40	-53.79
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=CS1	REAL250004858665	0	29	-1.0	-55.38	268.17	0.47	-54.91
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004858666	0	39	-1.0	-52.05	310.18	3.21	-48.84
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N(C)N=C1	REAL250004858667	0	39	-1.0	-50.97	323.25	3.03	-47.94
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004858668	0	30	-1.0	-47.77	280.75	2.67	-45.10
CSC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)C	REAL250004858669	0	36	-1.0	-49.05	308.01	2.76	-46.29
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004858670	0	32	-1.0	-47.99	293.07	-4.02	-52.01
CN1N=C(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858671	0	40	-1.0	-50.63	331.22	3.56	-47.07
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC(C)=N1	REAL250004858672	0	35	-1.0	-51.85	303.79	2.35	-49.50
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004858673	0	37	-1.0	-50.91	321.11	4.84	-46.07
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=C(F)C=C1	REAL250004858674	0	36	-1.0	-48.31	311.12	4.07	-44.24
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004858675	0	36	-1.0	-54.13	302.95	3.07	-51.06
COCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCO1	REAL250004858676	0	38	-1.0	-54.62	315.99	0.01	-54.61
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004858677	0	43	-1.0	-53.76	322.33	4.40	-49.36
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858678	0	34	-1.0	-59.91	292.53	2.12	-57.79
C#CC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCC1	REAL250004858679	0	35	-1.0	-52.54	295.97	3.30	-49.24
CN1C=CC(C(C)(C)C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858680	0	39	-1.0	-62.53	326.72	2.50	-60.03
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004858681	0	34	-1.0	-63.07	289.63	2.43	-60.64
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004858682	0	33	-1.0	-50.03	299.02	2.18	-47.85
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004858683	0	33	-1.0	-47.61	290.41	1.07	-46.54
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004858684	0	40	-1.0	-53.61	310.39	3.83	-49.78
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004858685	0	32	-1.0	-50.61	287.45	3.31	-47.30
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004858686	0	38	-1.0	-51.55	297.86	1.50	-50.05
CN1N=CC2=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=CN=C21	REAL250004858687	0	34	-1.0	-49.37	303.18	1.63	-47.74
CC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858688	0	33	-1.0	-54.62	299.35	4.05	-50.57
CCC(CCOC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858689	0	39	-1.0	-50.52	317.55	1.54	-48.98
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858690	0	33	-1.0	-50.99	288.06	1.00	-49.99
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004858691	0	33	-1.0	-46.79	290.71	1.97	-44.82
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=CS1	REAL250004858692	0	32	-1.0	-55.84	289.65	1.23	-54.61
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004858693	0	30	-1.0	-55.48	281.97	2.54	-52.94
CC1=NC=C(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004858694	0	35	-1.0	-48.95	315.90	2.23	-46.72
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2C1	REAL250004858695	0	40	-1.0	-53.29	329.47	5.08	-48.21
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858696	0	36	-1.0	-60.50	312.07	2.18	-58.32
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858697	0	39	-1.0	-51.25	322.15	3.24	-48.01
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858698	0	32	-1.0	-44.27	282.43	2.16	-42.11
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858699	0	34	-1.0	-56.11	287.99	3.66	-52.45
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004858700	0	36	-1.0	-54.10	301.98	3.02	-51.08
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004858701	0	34	-1.0	-45.24	292.89	3.22	-42.02
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004858702	0	37	-1.0	-55.76	311.36	3.48	-52.28
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004858703	0	36	-1.0	-49.55	295.01	-3.58	-53.13
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858704	0	34	-1.0	-50.51	290.70	-0.99	-51.50
CCC1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC1=O	REAL250004858705	0	41	-1.0	-49.33	329.47	3.53	-45.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=C1F	REAL250004858706	0	33	-1.0	-62.41	300.82	3.08	-59.33
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004858707	0	35	-1.0	-47.60	305.41	3.45	-44.15
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004858708	0	38	-1.0	-51.01	309.72	1.61	-49.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004858709	0	36	-1.0	-58.76	306.79	2.86	-55.90
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CNC(=O)CC1(C)C	REAL250004858710	0	40	-1.0	-46.59	317.29	-0.05	-46.64
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004858711	0	37	-1.0	-57.17	309.89	3.48	-53.69
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004858712	0	42	-1.0	-51.75	328.01	4.03	-47.72
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004858713	0	40	-1.0	-52.40	316.26	4.07	-48.33
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004858714	0	36	-1.0	-58.36	311.05	3.02	-55.34
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858715	0	33	-1.0	-57.10	288.05	1.50	-55.60
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858716	0	35	-1.0	-51.30	306.29	2.24	-49.06
CC(=O)NC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858717	0	42	-1.0	-60.89	339.20	2.10	-58.79
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858718	0	38	-1.0	-51.45	327.76	0.42	-51.03
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004858719	0	35	-1.0	-48.99	306.12	0.30	-48.69
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004858720	0	34	-1.0	-55.84	301.40	-1.76	-57.60
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004858721	0	33	-1.0	-58.16	297.17	1.56	-56.60
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004858722	0	35	-1.0	-47.64	310.46	2.45	-45.19
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004858723	0	35	-1.0	-46.31	292.89	1.97	-44.34
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004858724	0	32	-1.0	-50.29	294.50	1.45	-48.84
CCCC(CC)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858725	0	41	-1.0	-50.20	323.77	3.86	-46.34
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004858726	0	32	-1.0	-53.49	294.44	2.42	-51.07
CC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C2=C1	REAL250004858727	0	36	-1.0	-58.81	314.93	3.80	-55.01
CC1=CC=C2C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=COC2=C1	REAL250004858728	0	36	-1.0	-57.34	314.91	3.81	-53.53
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004858729	0	31	-1.0	-50.24	283.77	2.90	-47.34
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004858730	0	33	-1.0	-48.71	298.20	3.58	-45.13
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858731	0	35	-1.0	-45.39	312.05	-0.90	-46.29
COCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)OC=C1	REAL250004858732	0	34	-1.0	-52.67	300.08	0.61	-52.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004858733	0	35	-1.0	-55.67	314.44	0.86	-54.81
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004858734	0	41	-1.0	-51.49	317.79	4.36	-47.13
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858735	0	33	-1.0	-51.96	289.95	0.37	-51.59
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004858736	0	32	-1.0	-50.03	278.93	-2.13	-52.16
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858737	0	36	-1.0	-51.94	310.50	1.56	-50.38
COC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1CC(F)(F)C1	REAL250004858738	0	37	-1.0	-49.73	320.17	2.89	-46.84
CC(C)(C)S(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004858739	0	38	-1.0	-51.84	315.32	1.00	-50.84
CC(C)(C)C1(C)CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004858740	0	45	-1.0	-52.04	341.45	4.26	-47.78
CC1=CC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)=NN1C	REAL250004858741	0	39	-1.0	-55.03	332.36	2.48	-52.55
CN1N=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1F	REAL250004858742	0	30	-1.0	-52.84	275.74	0.51	-52.33
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004858743	0	33	-1.0	-48.52	284.84	2.52	-46.00
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004858744	0	39	-1.0	-47.61	315.50	3.04	-44.57
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004858745	0	33	-1.0	-48.98	287.66	2.87	-46.11
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004858746	0	35	-1.0	-52.13	307.66	0.38	-51.75
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004858747	0	28	-1.0	-53.48	273.68	0.68	-52.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004858748	0	29	-1.0	-49.14	260.17	-2.89	-52.03
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004858749	0	29	-1.0	-49.18	260.23	-2.91	-52.09
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=NN1CC	REAL250004858750	0	39	-1.0	-54.02	329.48	2.64	-51.38
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1F	REAL250004858751	0	34	-1.0	-48.99	314.08	3.90	-45.09
CCC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1CC1	REAL250004858752	0	39	-1.0	-48.99	313.26	3.88	-45.11
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004858753	0	38	-1.0	-55.07	319.14	2.97	-52.10
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004858754	0	35	-1.0	-51.52	300.55	-1.16	-52.68
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004858755	0	35	-1.0	-44.03	297.86	0.51	-43.52
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858756	0	34	-1.0	-52.53	292.06	-0.54	-53.07
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004858757	0	35	-1.0	-52.44	309.56	1.39	-51.05
CCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858758	0	33	-1.0	-59.38	305.72	1.92	-57.46
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004858759	0	32	-1.0	-51.57	290.09	2.30	-49.27
CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCOCC1	REAL250004858760	0	43	-1.0	-51.45	328.74	2.35	-49.10
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004858761	0	32	-1.0	-48.04	285.81	-1.33	-49.37
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004858762	0	40	-1.0	-50.55	327.25	0.47	-50.08
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004858763	0	36	-1.0	-50.20	309.46	2.88	-47.32
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004858764	0	39	-1.0	-49.22	317.73	3.85	-45.37
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004858765	0	38	-1.0	-54.67	310.42	1.82	-52.85
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004858766	0	35	-1.0	-65.60	307.62	0.38	-65.22
COC1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C[C@H]12	REAL250004858767	0	41	-1.0	-53.35	326.59	2.62	-50.73
CC1=CC2=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CC=C2O1	REAL250004858768	0	36	-1.0	-59.64	312.45	4.02	-55.62
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004858769	0	37	-1.0	-51.93	310.18	4.53	-47.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004858770	0	43	-1.0	-51.17	333.81	4.68	-46.49
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004858771	0	33	-1.0	-55.85	298.06	4.18	-51.67
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004858772	0	33	-1.0	-57.22	277.98	2.37	-54.85
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004858773	0	33	-1.0	-55.36	302.31	4.28	-51.08
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004858774	0	39	-1.0	-52.45	311.16	3.52	-48.93
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)=CO1	REAL250004858775	0	36	-1.0	-56.24	313.18	3.01	-53.23
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004858776	0	40	-1.0	-54.56	311.34	3.98	-50.58
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC(C)=N1	REAL250004858777	0	36	-1.0	-50.56	314.38	0.23	-50.33
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858778	0	42	-1.0	-47.07	328.87	1.85	-45.22
CCSC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858779	0	33	-1.0	-52.09	290.76	2.39	-49.70
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004858780	0	35	-1.0	-53.83	292.78	0.39	-53.44
CC(C)(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004858781	0	38	-1.0	-46.43	304.72	2.86	-43.57
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004858782	0	39	-1.0	-51.31	311.93	3.51	-47.80
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004858783	0	30	-1.0	-46.32	283.57	2.54	-43.78
CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C(F)F	REAL250004858784	0	32	-1.0	-48.15	277.42	2.06	-46.09
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C(C)C=N1	REAL250004858785	0	35	-1.0	-50.05	298.39	2.34	-47.71
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004858786	0	37	-1.0	-55.47	308.12	2.37	-53.10
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004858787	0	36	-1.0	-53.35	305.94	2.98	-50.37
CC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858788	0	38	-1.0	-46.97	324.14	3.14	-43.83
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004858789	0	40	-1.0	-55.26	319.45	2.40	-52.86
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)N1C	REAL250004858790	0	38	-1.0	-54.15	324.60	3.12	-51.03
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)=N1	REAL250004858791	0	37	-1.0	-46.37	315.11	2.06	-44.31
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004858792	0	41	-1.0	-50.88	317.75	2.18	-48.70
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004858793	0	37	-1.0	-52.42	306.50	3.77	-48.65
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=NC(C)=N1	REAL250004858794	0	34	-1.0	-52.61	299.77	1.36	-51.25
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004858795	0	41	-1.0	-50.87	328.99	3.16	-47.71
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=NS1	REAL250004858796	0	29	-1.0	-46.57	268.56	1.27	-45.30
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004858797	0	32	-1.0	-53.10	289.95	0.64	-52.46
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(C2CCCC2)N=C1	REAL250004858798	0	40	-1.0	-52.77	332.64	3.24	-49.53
CCCC1=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CS1	REAL250004858799	0	35	-1.0	-56.13	316.05	1.97	-54.16
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1Cl	REAL250004858800	0	33	-1.0	-49.21	300.69	2.12	-47.09
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004858801	0	29	-1.0	-42.00	273.11	1.10	-40.90
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858802	0	33	-1.0	-52.87	295.22	1.04	-51.83
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858803	0	36	-1.0	-58.55	308.67	3.34	-55.21
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004858804	0	37	-1.0	-52.65	306.04	4.76	-47.89
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1F	REAL250004858805	0	33	-1.0	-62.66	295.42	0.39	-62.27
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004858806	0	31	-1.0	-67.36	290.01	1.16	-66.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004858807	0	35	-1.0	-57.91	301.25	2.75	-55.16
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004858808	0	38	-1.0	-51.77	308.97	1.81	-49.96
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004858809	0	35	-1.0	-53.20	311.55	1.04	-52.16
CCN1C=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858810	0	32	-1.0	-63.93	285.58	2.04	-61.89
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004858811	0	31	-1.0	-49.75	284.77	1.62	-48.13
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858812	0	35	-1.0	-48.74	292.69	2.56	-46.18
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858813	0	30	-1.0	-47.50	279.12	2.35	-45.15
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858814	0	39	-1.0	-50.81	314.42	3.85	-46.96
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004858815	0	39	-1.0	-49.61	319.01	4.13	-45.48
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004858816	0	39	0.0	-54.18	308.91	2.82	-51.36
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004858816	1	39	0.0	-41.60	302.69	3.00	-38.60
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858817	0	36	-1.0	-45.59	306.53	3.27	-42.32
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004858818	0	38	-1.0	-53.62	330.93	3.70	-49.92
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004858819	0	32	-1.0	-52.26	287.74	0.17	-52.09
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858820	0	39	-1.0	-47.29	310.13	3.39	-43.90
CCC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)OC	REAL250004858821	0	36	-1.0	-50.64	296.37	1.69	-48.95
CC(C)(C)O[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004858822	0	43	-1.0	-53.71	345.13	2.90	-50.81
CCC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCC1	REAL250004858823	0	42	-1.0	-50.10	327.62	4.33	-45.77
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858824	0	36	-1.0	-52.24	310.44	2.74	-49.50
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858825	0	36	-1.0	-50.99	310.59	2.78	-48.21
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858826	0	34	-1.0	-52.55	301.94	3.79	-48.76
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004858827	0	40	-1.0	-45.60	289.78	3.87	-41.73
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004858828	0	35	-1.0	-44.64	293.81	1.94	-42.70
CCCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)OC=N1	REAL250004858829	0	35	-1.0	-51.68	303.50	-0.41	-52.09
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858830	0	35	-1.0	-57.01	298.90	2.22	-54.79
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004858831	0	36	-1.0	-49.52	305.29	1.10	-48.42
CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004858832	0	42	-1.0	-50.45	352.18	5.70	-44.75
C=CC1(CC(=O)[N-]S(=O)(=O)C(C)(C)C)CCOCC1	REAL250004858833	0	41	-1.0	-46.96	315.90	1.83	-45.13
CC(=CC1=CC=C(F)C=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858834	0	37	-1.0	-50.44	319.12	4.74	-45.70
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004858835	0	33	-1.0	-60.94	289.20	1.10	-59.84
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)(C)CC1	REAL250004858836	0	45	-1.0	-52.64	337.28	4.26	-48.38
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004858837	0	35	-1.0	-49.47	294.00	0.91	-48.56
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC1C(F)(F)F	REAL250004858838	0	31	-1.0	-47.26	288.15	2.52	-44.74
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004858839	0	38	-1.0	-54.61	299.99	1.63	-52.98
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004858840	0	39	-1.0	-55.55	309.04	1.00	-54.55
CC(=O)CC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCC1	REAL250004858841	0	41	-1.0	-63.70	329.25	3.81	-59.89
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004858842	0	41	-1.0	-47.99	329.74	3.22	-44.77
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004858843	0	40	-1.0	-60.79	324.06	3.73	-57.06
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCN2C=NC=C2C1	REAL250004858844	0	40	-1.0	-54.66	326.41	4.37	-50.29
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004858845	0	34	-1.0	-49.70	305.60	1.55	-48.15
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004858846	0	39	-1.0	-53.03	317.53	3.53	-49.50
CC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C12	REAL250004858847	0	36	-1.0	-58.38	305.48	3.14	-55.24
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004858848	0	32	-1.0	-59.29	285.49	1.55	-57.74
CC1=C2N=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CN2N=C1	REAL250004858849	0	35	-1.0	-52.55	310.54	2.37	-50.18
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004858850	0	32	-1.0	-61.61	295.39	3.05	-58.56
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004858851	0	32	-1.0	-54.57	295.48	1.91	-52.66
C#CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCC1	REAL250004858852	0	38	-1.0	-53.18	306.15	4.32	-48.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004858853	0	34	-1.0	-47.92	294.64	0.89	-47.03
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004858854	0	33	-1.0	-46.81	291.47	3.57	-43.24
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858855	0	36	-1.0	-55.61	312.74	3.02	-52.59
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858856	0	33	-1.0	-52.95	293.93	3.13	-49.82
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004858857	0	39	-1.0	-51.51	316.27	3.75	-47.76
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=NNC1=O	REAL250004858858	0	32	-1.0	-45.81	285.92	-1.05	-46.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004858859	0	32	-1.0	-63.13	287.36	1.11	-62.02
CC1CCC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)CC1C	REAL250004858860	0	45	-1.0	-50.25	335.24	4.47	-45.78
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004858861	0	34	-1.0	-54.06	297.16	1.28	-52.78
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004858862	0	31	-1.0	-48.61	277.43	1.49	-47.12
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004858863	0	34	-1.0	-53.14	297.73	4.00	-49.14
COC(=O)C1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1C	REAL250004858864	0	36	-1.0	-49.92	306.81	2.78	-47.14
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004858865	0	30	-1.0	-46.42	280.68	3.21	-43.21
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858866	0	33	-1.0	-44.93	297.60	2.01	-42.92
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004858867	0	38	-1.0	-53.60	326.27	0.56	-53.04
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004858868	0	35	-1.0	-54.09	304.70	4.57	-49.52
COCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC=CCC1	REAL250004858869	0	41	-1.0	-54.34	330.84	2.40	-51.94
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004858870	0	35	-1.0	-53.38	293.70	0.98	-52.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004858871	0	38	-1.0	-52.36	310.67	2.55	-49.81
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004858872	0	33	-1.0	-51.26	280.78	2.43	-48.83
CN1C=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=O	REAL250004858873	0	32	-1.0	-65.63	283.57	1.73	-63.90
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858874	0	45	-1.0	-51.01	356.69	5.11	-45.90
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858875	0	42	-1.0	-50.29	331.10	4.52	-45.77
CC(C)COC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)C	REAL250004858876	0	45	-1.0	-53.08	356.30	4.62	-48.46
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004858877	0	32	-1.0	-58.20	285.53	4.06	-54.14
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)C2	REAL250004858878	0	38	-1.0	-49.04	308.80	1.94	-47.10
CC(C)(C)S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004858879	0	36	-1.0	-49.97	294.84	1.36	-48.61
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004858880	0	36	-1.0	-48.29	308.89	3.16	-45.13
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858881	0	32	-1.0	-56.56	292.67	4.09	-52.47
C[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=C(F)C=C1	REAL250004858882	0	36	-1.0	-48.31	311.13	4.06	-44.25
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004858883	0	40	-1.0	-53.49	331.43	5.28	-48.21
CC(C)(C)S(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004858884	0	38	-1.0	-50.06	299.70	1.49	-48.57
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004858885	0	35	-1.0	-54.12	288.14	1.02	-53.10
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004858886	0	38	-1.0	-50.50	309.48	1.53	-48.97
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004858887	0	34	-1.0	-50.88	293.24	3.23	-47.65
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004858888	0	34	-1.0	-64.60	299.59	1.49	-63.11
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004858889	0	34	-1.0	-46.37	293.69	2.64	-43.73
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858891	0	39	-1.0	-51.78	326.13	4.66	-47.12
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004858892	0	36	-1.0	-48.07	308.76	0.26	-47.81
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004858893	0	37	-1.0	-50.46	299.74	3.64	-46.82
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004858894	0	36	-1.0	-47.95	304.06	3.22	-44.73
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=NN1C1CCC1	REAL250004858895	0	40	-1.0	-53.47	333.42	3.26	-50.21
COCCOCC=CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858896	0	38	-1.0	-55.97	330.20	0.38	-55.59
CC1=CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004858897	0	37	-1.0	-50.61	302.64	3.56	-47.05
CC[C@H](CC(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)C	REAL250004858898	0	41	-1.0	-50.08	315.33	3.44	-46.64
CC1=C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)SC=C1	REAL250004858899	0	33	-1.0	-50.28	297.19	3.17	-47.11
CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)N1C=NC=N1	REAL250004858900	0	35	-1.0	-45.18	299.70	3.28	-41.90
CC1=NN(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)=C1C	REAL250004858901	0	39	-1.0	-55.95	329.33	2.52	-53.43
C#CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCOC1	REAL250004858902	0	36	-1.0	-51.78	299.08	1.79	-49.99
CC(=O)C1=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CS1	REAL250004858903	0	31	-1.0	-61.12	295.99	0.31	-60.81
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004858904	0	35	-1.0	-53.77	297.95	1.37	-52.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004858905	0	33	-1.0	-52.80	292.56	2.68	-50.12
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004858906	0	36	-1.0	-49.19	298.00	3.68	-45.51
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCCC(C)(C)O1	REAL250004858907	0	43	-1.0	-54.87	336.64	3.50	-51.37
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858908	0	37	-1.0	-50.95	310.13	1.43	-49.52
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004858909	0	36	-1.0	-52.74	303.25	2.94	-49.80
COC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=CN=C1	REAL250004858910	0	36	-1.0	-55.70	314.79	1.74	-53.96
CC1=CC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)=CC(C)=N1	REAL250004858911	0	41	-1.0	-49.17	347.30	3.74	-45.43
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004858912	0	36	-1.0	-50.33	313.84	1.07	-49.26
CC1=NN(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858913	0	40	-1.0	-54.85	331.12	3.03	-51.82
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858914	0	36	-1.0	-53.91	313.61	3.85	-50.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004858915	0	36	-1.0	-52.41	297.93	2.26	-50.15
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004858916	0	35	-1.0	-50.38	298.87	2.97	-47.41
CCN1N=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1C	REAL250004858917	0	35	-1.0	-54.80	303.18	0.45	-54.35
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CN(C)C1=O	REAL250004858918	0	36	-1.0	-48.53	311.22	2.34	-46.19
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004858919	0	39	-1.0	-49.43	318.75	3.84	-45.59
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858920	0	31	-1.0	-51.69	278.67	-0.09	-51.78
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004858921	0	36	-1.0	-49.53	309.53	3.46	-46.07
CC1=CC(Cl)=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)S1	REAL250004858922	0	30	-1.0	-53.17	292.14	3.10	-50.07
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858923	0	32	-1.0	-50.93	282.17	-0.20	-51.13
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004858924	0	35	-1.0	-74.95	301.99	1.69	-73.26
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004858925	0	40	-1.0	-54.43	339.91	5.90	-48.53
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004858926	0	28	-1.0	-53.25	263.32	0.26	-52.99
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004858927	0	39	-1.0	-52.41	323.38	3.57	-48.84
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004858928	0	37	-1.0	-49.04	316.93	2.99	-46.05
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004858929	0	40	-1.0	-48.56	308.58	1.57	-46.99
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004858930	0	32	-1.0	-49.18	282.04	4.16	-45.02
CN1N=CC(C(F)F)=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858931	0	33	-1.0	-55.26	294.14	1.94	-53.32
CC1=NN(C2CCC2)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858932	0	40	-1.0	-52.48	333.52	3.86	-48.62
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004858933	0	34	-1.0	-53.02	294.15	1.94	-51.08
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1OCCCC1(C)C	REAL250004858934	0	43	-1.0	-54.13	331.49	3.16	-50.97
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1COC(C)(C)O1	REAL250004858935	0	41	-1.0	-49.52	339.58	1.65	-47.87
CC1=NN(CC(=O)[N-]S(=O)(=O)C(C)(C)C)N=N1	REAL250004858936	0	31	-1.0	-52.43	280.10	-0.47	-52.90
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)CO2	REAL250004858937	0	41	-1.0	-54.39	322.59	2.25	-52.14
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004858938	0	33	-1.0	-56.57	292.60	3.24	-53.33
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858939	0	36	-1.0	-67.33	307.49	1.29	-66.04
CCN1N=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1C	REAL250004858940	0	36	-1.0	-61.66	310.41	1.92	-59.74
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004858941	0	37	-1.0	-50.84	299.68	3.78	-47.06
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858942	0	37	-1.0	-56.22	307.42	4.16	-52.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004858943	0	32	-1.0	-51.39	287.25	1.39	-50.00
CC(C)(C)S(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004858944	0	36	-1.0	-48.45	312.71	0.47	-47.98
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004858945	0	40	-1.0	-50.78	324.57	4.41	-46.37
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004858946	0	39	-1.0	-48.55	313.46	3.68	-44.87
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004858947	0	37	-1.0	-48.93	309.27	2.05	-46.88
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004858948	0	32	-1.0	-52.83	293.05	2.92	-49.91
CN1C=C(OCC(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004858949	0	34	-1.0	-54.22	301.51	1.05	-53.17
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004858950	0	35	-1.0	-50.08	287.83	0.91	-49.17
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1(F)F	REAL250004858951	0	37	-1.0	-50.94	310.25	4.06	-46.88
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858952	0	42	-1.0	-52.21	326.78	4.06	-48.15
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004858953	0	33	-1.0	-50.83	292.77	2.26	-48.57
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004858954	0	39	-1.0	-47.90	315.49	3.13	-44.77
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004858955	0	36	-1.0	-53.86	304.77	2.78	-51.08
CC(C)(C)C1=CC=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858956	0	41	-1.0	-57.55	338.06	3.35	-54.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004858957	0	28	-1.0	-51.11	256.39	0.82	-50.29
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCOC1	REAL250004858958	0	37	-1.0	-47.89	300.37	1.11	-46.78
CC(C)(C)S(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004858959	0	36	-1.0	-46.33	295.19	-0.87	-47.20
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858960	0	32	-1.0	-57.61	282.75	1.67	-55.94
CC1CCOC1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858961	0	37	-1.0	-54.95	304.42	2.04	-52.91
CC(C)(C)C1=CN=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858962	0	41	-1.0	-51.67	336.90	3.41	-48.26
COC1CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1(C)C	REAL250004858963	0	43	-1.0	-49.73	344.98	2.63	-47.10
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=NN1C	REAL250004858964	0	33	-1.0	-61.57	288.60	1.05	-60.52
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004858965	0	37	-1.0	-52.65	316.49	3.87	-48.78
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004858966	0	37	-1.0	-47.24	306.22	3.75	-43.49
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C2	REAL250004858967	0	38	-1.0	-50.57	316.93	4.17	-46.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CCCC2)=NN1	REAL250004858968	0	40	-1.0	-48.67	331.10	2.28	-46.39
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004858969	0	34	-1.0	-54.55	286.61	2.98	-51.57
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004858970	0	35	-1.0	-56.87	311.13	1.58	-55.29
CC1=C(Cl)C=NN1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858971	0	33	-1.0	-50.74	306.12	1.88	-48.86
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CC=C21	REAL250004858972	0	35	-1.0	-71.74	308.19	1.53	-70.21
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004858973	0	37	-1.0	-52.50	314.16	0.42	-52.08
CC(C)(C)S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004858974	0	40	-1.0	-51.26	311.34	4.00	-47.26
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004858975	0	38	-1.0	-52.12	319.75	5.02	-47.10
CCCOCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858976	0	39	-1.0	-51.10	326.31	2.10	-49.00
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004858977	0	31	-1.0	-48.88	282.19	2.27	-46.61
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004858978	0	35	-1.0	-54.14	301.18	3.20	-50.94
CC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858979	0	38	-1.0	-63.73	321.76	4.26	-59.47
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004858980	0	32	-1.0	-55.10	295.10	2.47	-52.63
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858981	0	44	-1.0	-49.77	332.95	3.95	-45.82
COC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C2	REAL250004858982	0	41	-1.0	-50.63	336.83	2.61	-48.02
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C(C)(C)C)C[C@@H]12	REAL250004858983	0	35	-1.0	-57.24	300.17	1.47	-55.77
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004858984	0	40	-1.0	-49.19	315.72	1.81	-47.38
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004858985	0	40	-1.0	-64.36	320.04	0.32	-64.04
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CC1C(F)(F)F	REAL250004858986	0	33	-1.0	-46.75	290.58	2.82	-43.93
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004858987	0	43	-1.0	-50.71	321.79	4.55	-46.16
CC(C)(C)S(=O)(=O)[N-]C(=O)C12COC(C)(C1)CCC2	REAL250004858988	0	41	-1.0	-49.88	320.33	2.14	-47.74
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004858989	0	34	-1.0	-51.73	294.55	3.19	-48.54
CN1C=NC2=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CC=C21	REAL250004858990	0	36	-1.0	-71.04	313.30	4.38	-66.66
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004858991	0	37	-1.0	-51.54	305.74	3.63	-47.91
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004858992	0	34	-1.0	-56.71	295.52	2.91	-53.80
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004858993	0	37	-1.0	-50.37	295.03	2.07	-48.30
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004858994	0	36	-1.0	-56.71	313.43	0.46	-56.25
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004858995	0	34	-1.0	-46.82	289.29	2.57	-44.25
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004858996	0	32	-1.0	-51.89	285.39	1.62	-50.27
CN1C=NC2=C1CCCC2C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004858997	0	40	-1.0	-62.69	328.41	4.47	-58.22
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004858998	0	37	-1.0	-50.52	308.06	3.95	-46.57
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004858999	0	36	-1.0	-51.82	310.72	1.59	-50.23
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004859000	0	41	-1.0	-50.75	322.85	3.78	-46.97
CC(C)N(C)C(=O)CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004859001	0	42	-1.0	-50.34	343.16	2.28	-48.06
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004859002	0	30	-1.0	-47.00	294.82	3.04	-43.96
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004859003	0	37	-1.0	-50.76	302.99	3.34	-47.42
CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)CC(F)(F)F	REAL250004859004	0	35	-1.0	-49.14	300.47	2.82	-46.32
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004859005	0	40	-1.0	-52.81	326.21	4.31	-48.50
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004859006	0	40	-1.0	-53.33	315.09	4.00	-49.33
CC1COC2=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CC=C21	REAL250004859007	0	38	-1.0	-63.43	321.17	4.23	-59.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004859008	0	37	-1.0	-51.13	314.35	1.15	-49.98
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CN12	REAL250004859009	0	36	-1.0	-55.74	306.57	2.93	-52.81
CC(C)(C)S(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004859010	0	38	-1.0	-51.86	310.48	1.65	-50.21
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004859011	0	33	-1.0	-58.76	289.80	3.48	-55.28
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004859012	0	43	-1.0	-53.10	325.24	4.42	-48.68
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004859013	0	32	-1.0	-57.76	298.20	2.39	-55.37
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004859014	0	43	-1.0	-49.75	333.47	4.70	-45.05
CC(C)(C)S(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004859015	0	38	-1.0	-49.60	311.09	-0.05	-49.65
CC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1C#N	REAL250004859016	0	33	-1.0	-46.50	300.59	1.97	-44.53
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004859017	0	33	-1.0	-49.33	280.22	2.56	-46.77
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CC=C(C#N)C=C1	REAL250004859018	0	37	-1.0	-47.65	325.52	4.38	-43.27
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004859019	0	34	-1.0	-48.38	286.84	0.58	-47.80
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004859020	0	40	-1.0	-55.90	322.40	3.06	-52.84
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004859021	0	32	-1.0	-48.47	297.03	3.09	-45.38
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004859022	0	38	-1.0	-55.43	310.55	2.73	-52.70
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004859023	0	39	-1.0	-48.18	317.16	3.79	-44.39
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004859024	0	37	-1.0	-50.13	310.01	3.73	-46.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004859025	0	32	-1.0	-48.11	286.83	1.48	-46.63
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004859026	0	39	-1.0	-50.56	314.47	3.81	-46.75
CN1C=C(SCC(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004859027	0	34	-1.0	-51.64	311.51	1.78	-49.86
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004859028	0	41	-1.0	-54.66	331.22	3.14	-51.52
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004859029	0	36	-1.0	-53.69	314.89	4.49	-49.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004859030	0	34	-1.0	-49.23	300.23	3.49	-45.74
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CC2=N1	REAL250004859031	0	36	-1.0	-49.00	313.68	4.05	-44.95
CC1=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C2C=CNC2=N1	REAL250004859032	0	35	-1.0	-59.01	307.40	1.80	-57.21
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)CC1	REAL250004859033	0	45	-1.0	-50.72	330.52	4.33	-46.39
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004859034	0	45	-1.0	-51.94	339.33	4.57	-47.37
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004859035	0	32	-1.0	-53.73	286.06	-0.82	-54.55
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004859036	0	33	-1.0	-49.71	291.78	2.83	-46.88
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004859037	0	37	-1.0	-47.00	305.15	-0.47	-47.47
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004859038	0	39	-1.0	-51.37	314.13	3.57	-47.80
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004859039	0	40	-1.0	-50.40	323.55	2.03	-48.37
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004859040	0	36	-1.0	-59.96	304.50	0.26	-59.70
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004859041	0	38	-1.0	-49.35	304.11	2.63	-46.72
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004859042	0	35	-1.0	-48.30	305.44	0.85	-47.45
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004859043	0	38	-1.0	-56.42	311.96	2.99	-53.43
CC1CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004859044	0	42	-1.0	-50.49	320.97	4.11	-46.38
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004859045	0	34	-1.0	-57.26	292.95	4.25	-53.01
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004859046	0	30	-1.0	-56.01	261.44	2.11	-53.90
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)N1C=CC(C2CC2)=N1	REAL250004859047	0	40	-1.0	-54.73	339.23	3.46	-51.27
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004859048	0	32	-1.0	-59.28	287.81	3.90	-55.38
COC(=O)C1CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004859049	0	39	-1.0	-51.98	324.60	2.98	-49.00
CC1=NNC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1Cl	REAL250004859050	0	30	-1.0	-47.20	283.38	0.28	-46.92
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004859051	0	30	-1.0	-41.99	276.64	1.03	-40.96
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004859052	0	38	-1.0	-50.84	306.36	1.62	-49.22
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004859053	0	36	-1.0	-51.14	303.80	2.57	-48.57
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004859054	0	33	-1.0	-51.96	304.32	1.73	-50.23
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CCCCNC1=O	REAL250004859055	0	40	-1.0	-43.71	308.36	0.33	-43.38
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004859056	0	35	-1.0	-53.13	294.37	2.21	-50.92
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004859057	0	40	-1.0	-51.52	324.33	4.51	-47.01
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004859058	0	36	-1.0	-55.48	323.97	4.47	-51.01
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004859059	0	43	-1.0	-52.28	333.84	4.68	-47.60
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004859060	0	37	-1.0	-51.91	298.02	3.35	-48.56
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004859061	0	35	-1.0	-55.47	298.89	2.16	-53.31
CC1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCS1	REAL250004859062	0	37	-1.0	-48.34	310.25	3.47	-44.87
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004859063	0	38	-1.0	-61.30	325.02	2.73	-58.57
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004859064	0	37	-1.0	-53.97	300.18	3.82	-50.15
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004859065	0	36	-1.0	-50.93	302.74	3.49	-47.44
COC12CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)(CC1)C2	REAL250004859066	0	41	-1.0	-52.98	327.60	2.10	-50.88
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004859067	0	35	-1.0	-49.35	293.29	2.59	-46.76
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004859068	0	35	-1.0	-54.66	309.53	0.38	-54.28
COC1CC(CCC(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004859069	0	40	-1.0	-51.82	330.98	2.30	-49.52
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N2C=CC=CC2=N1	REAL250004859070	0	36	-1.0	-58.60	307.71	4.07	-54.53
CC(C)CC1=NC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004859071	0	40	-1.0	-52.10	338.81	2.75	-49.35
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=NO1	REAL250004859072	0	35	-1.0	-55.08	302.91	2.26	-52.82
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004859073	0	37	-1.0	-49.60	309.73	3.68	-45.92
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004859074	0	37	-1.0	-50.26	311.17	1.83	-48.43
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004859074	1	37	-1.0	-50.26	311.17	1.83	-48.43
CC1CC(C)(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC(C)O1	REAL250004859075	0	43	-1.0	-52.45	333.07	2.40	-50.05
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004859076	0	32	-1.0	-49.69	285.58	0.60	-49.09
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004859077	0	36	-1.0	-67.09	314.17	1.66	-65.43
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004859078	0	37	-1.0	-46.51	304.90	-0.76	-47.27
CCC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CS1	REAL250004859079	0	33	-1.0	-52.66	294.98	3.25	-49.41
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004859080	0	39	0.0	-56.92	313.09	2.95	-53.97
CCCCN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=N1	REAL250004859081	0	38	-1.0	-53.44	329.34	1.50	-51.94
COC(=O)[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1(C)C	REAL250004859082	0	39	-1.0	-53.51	323.82	3.37	-50.14
CCCC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=NN1C	REAL250004859083	0	39	-1.0	-60.65	331.43	2.55	-58.10
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004859084	0	39	-1.0	-50.16	328.75	3.16	-47.00
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)CC1	REAL250004859085	0	45	0.0	-52.81	336.66	3.86	-48.95
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=NO1	REAL250004859086	0	38	-1.0	-53.91	324.61	2.92	-50.99
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004859087	0	36	-1.0	-54.86	313.50	3.06	-51.80
CC1=[NH+]C=C2C=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CN21	REAL250004859088	0	36	-1.0	-49.92	313.85	4.12	-45.80
CC1=NC=C2C=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CN21	REAL250004859088	1	36	-1.0	-49.92	313.85	4.12	-45.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004859089	0	37	-1.0	-51.14	314.36	1.16	-49.98
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004859090	0	37	-1.0	-49.10	306.99	1.31	-47.79
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004859091	0	35	-1.0	-51.83	289.13	2.21	-49.62
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004859092	0	35	-1.0	-46.31	300.91	3.18	-43.13
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004859093	0	41	-1.0	-48.60	330.72	2.53	-46.07
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004859094	0	37	-1.0	-47.41	306.32	-0.70	-48.11
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004859095	0	35	-1.0	-52.01	295.75	-0.40	-52.41
CC1=C(C(N)=O)C=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004859096	0	37	-1.0	-61.74	310.03	0.31	-61.43
CC1CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)O1	REAL250004859097	0	40	-1.0	-48.15	318.66	1.88	-46.27
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004859098	0	27	-1.0	-49.48	265.21	1.42	-48.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004859099	0	32	-1.0	-53.73	295.18	2.72	-51.01
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)SC(F)=C1	REAL250004859100	0	30	-1.0	-46.89	279.90	2.58	-44.31
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004859101	0	36	-1.0	-47.05	303.18	3.11	-43.94
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CC=C21	REAL250004859102	0	35	-1.0	-71.74	308.19	1.53	-70.21
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004859103	0	36	-1.0	-57.31	310.71	3.10	-54.21
COC1=NC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)=N1	REAL250004859104	0	35	-1.0	-45.52	303.89	-1.81	-47.33
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004859105	0	38	-1.0	-48.82	320.53	2.99	-45.83
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004859106	0	35	-1.0	-53.24	285.36	3.43	-49.81
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004859107	0	37	-1.0	-53.95	313.26	3.80	-50.15
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004859108	0	36	-1.0	-60.42	302.26	3.61	-56.81
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CN1C	REAL250004859109	0	34	-1.0	-62.28	293.77	2.90	-59.38
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(F)=C1	REAL250004859110	0	36	-1.0	-58.23	312.85	4.40	-53.83
CCOC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=CS1	REAL250004859111	0	34	-1.0	-60.84	308.34	3.06	-57.78
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004859112	0	39	0.0	-66.09	330.26	3.16	-62.93
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004859113	0	42	0.0	-41.41	320.35	3.65	-37.76
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004859113	1	42	0.0	-41.41	320.35	3.65	-37.76
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004859114	0	37	-1.0	-52.82	315.71	4.85	-47.97
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004859115	0	40	-1.0	-53.81	330.53	5.24	-48.57
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004859116	0	45	0.0	-51.38	348.05	4.21	-47.17
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004859116	1	45	0.0	-51.38	348.05	4.21	-47.17
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004859117	0	36	-1.0	-49.59	307.71	4.50	-45.09
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC2)C(C(F)(F)F)=N1	REAL250004859118	0	28	-1.0	-50.32	274.05	0.48	-49.84
CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(F)(F)F	REAL250004859119	0	24	-1.0	-48.33	244.60	-1.04	-49.37
CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(F)(F)F	REAL250004859120	0	30	-1.0	-48.90	285.44	0.44	-48.46
CCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(F)(F)F	REAL250004859121	0	30	-1.0	-48.73	286.39	0.54	-48.19
CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(F)(F)F	REAL250004859122	0	27	-1.0	-48.49	264.89	-0.23	-48.72
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCOCC1	REAL250004859123	0	39	-1.0	-54.02	299.78	2.27	-51.75
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859124	0	44	-1.0	-52.22	331.26	5.40	-46.82
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC2CCC1C2	REAL250004859125	0	42	-1.0	-56.17	312.62	5.00	-51.17
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CC=C(F)C=C1	REAL250004859126	0	35	-1.0	-50.73	295.39	4.64	-46.09
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CC=CN=C1	REAL250004859127	0	34	-1.0	-54.70	279.29	2.81	-51.89
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859128	0	35	-1.0	-51.13	301.64	4.27	-46.86
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CC=CO1	REAL250004859129	0	32	-1.0	-55.63	271.43	2.47	-53.16
CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)SC=C1	REAL250004859130	0	35	-1.0	-54.14	297.06	4.13	-50.01
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)S1	REAL250004859131	0	35	-1.0	-57.50	297.24	4.26	-53.24
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859132	0	36	-1.0	-55.46	303.89	3.85	-51.61
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CC=CC=C1F	REAL250004859133	0	35	-1.0	-62.88	288.71	4.62	-58.26
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CC=CC=C1	REAL250004859134	0	35	-1.0	-56.90	288.99	4.57	-52.33
CC(C)CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859135	0	37	-1.0	-50.70	289.63	3.50	-47.20
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCCCC1	REAL250004859136	0	41	-1.0	-52.98	313.59	4.71	-48.27
CCCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859137	0	40	-1.0	-51.15	315.90	4.50	-46.65
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CSC=C1	REAL250004859138	0	32	-1.0	-55.63	280.17	3.44	-52.19
CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=CO1	REAL250004859139	0	35	-1.0	-56.51	284.90	3.22	-53.29
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859140	0	39	-1.0	-53.49	307.16	4.68	-48.81
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=COC=C1	REAL250004859141	0	32	-1.0	-58.01	267.05	2.48	-55.53
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCC1	REAL250004859142	0	35	-1.0	-53.00	277.48	3.44	-49.56
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCCC1	REAL250004859143	0	38	-1.0	-52.80	294.44	4.04	-48.76
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859144	0	38	-1.0	-57.16	300.19	5.17	-51.99
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859145	0	44	-1.0	-51.75	337.11	5.55	-46.20
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CC=CC(F)=C1	REAL250004859146	0	35	-1.0	-56.67	290.64	4.61	-52.06
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CC=CS1	REAL250004859147	0	32	-1.0	-56.35	275.34	3.49	-52.86
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859148	0	40	-1.0	-49.29	304.55	3.96	-45.33
CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=NN1C	REAL250004859149	0	38	-1.0	-55.25	308.93	2.70	-52.55
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=N1	REAL250004859150	0	37	-1.0	-60.00	306.43	3.27	-56.73
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=C1	REAL250004859151	0	38	-1.0	-57.71	310.44	5.25	-52.46
CCOCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859152	0	35	-1.0	-54.03	285.98	2.39	-51.64
CC(C)=CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859153	0	35	-1.0	-54.92	276.17	3.34	-51.58
CC(C)CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859154	0	40	-1.0	-51.45	311.97	4.23	-47.22
CN1C=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=N1	REAL250004859155	0	35	-1.0	-54.93	293.60	2.25	-52.68
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC=CCC1	REAL250004859156	0	39	-1.0	-52.44	305.35	4.60	-47.84
CC1=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=C(C)O1	REAL250004859157	0	38	-1.0	-55.63	313.48	4.10	-51.53
N#CCSCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859158	0	33	-1.0	-53.98	295.28	3.23	-50.75
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859159	0	36	-1.0	-57.24	293.06	4.41	-52.83
COC(=O)NCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859160	0	36	-1.0	-48.66	296.11	-0.75	-49.41
CSC(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859161	0	35	-1.0	-54.99	288.13	3.17	-51.82
CCSCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859162	0	38	-1.0	-49.06	317.61	4.29	-44.77
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)O1	REAL250004859163	0	38	-1.0	-58.17	309.98	4.06	-54.11
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=C1	REAL250004859164	0	38	-1.0	-51.67	308.75	2.17	-49.50
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1COCCO1	REAL250004859165	0	37	-1.0	-54.60	291.72	1.44	-53.16
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859166	0	37	-1.0	-49.24	305.52	3.85	-45.39
COCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859167	0	38	-1.0	-52.86	306.58	2.00	-50.86
CCOC(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859168	0	38	-1.0	-56.31	301.33	3.08	-53.23
CCOCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859169	0	41	-1.0	-52.82	328.43	2.97	-49.85
CC(C)OCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859170	0	41	-1.0	-49.57	327.20	2.95	-46.62
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859171	0	36	-1.0	-61.37	294.34	3.01	-58.36
O=C(COCC1CC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859172	0	39	-1.0	-54.56	317.65	3.97	-50.59
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=C1	REAL250004859173	0	38	-1.0	-57.09	310.39	5.24	-51.85
O=C(CC1CCCC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859174	0	41	-1.0	-52.25	314.65	4.77	-47.48
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859175	0	35	-1.0	-50.67	301.32	4.11	-46.56
CC1CC1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859176	0	35	-1.0	-53.38	283.27	3.63	-49.75
CCC(CC)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859177	0	40	-1.0	-52.62	301.14	4.73	-47.89
CCCCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859178	0	43	-1.0	-50.99	337.40	5.28	-45.71
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859179	0	38	-1.0	-58.47	311.91	0.50	-57.97
O=C(CC1CCCO1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859180	0	39	-1.0	-56.63	308.08	2.82	-53.81
CCOC1CC1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859181	0	39	-1.0	-51.07	317.41	2.86	-48.21
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859182	0	36	-1.0	-48.59	290.60	3.15	-45.44
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859183	0	38	-1.0	-50.83	305.75	0.69	-50.14
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)O1	REAL250004859184	0	35	-1.0	-58.27	288.48	3.29	-54.98
C=CCSCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859185	0	36	-1.0	-52.36	308.74	4.05	-48.31
CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)OC=C1	REAL250004859186	0	35	-1.0	-57.89	284.52	3.09	-54.80
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)N1C	REAL250004859187	0	39	-1.0	-58.13	312.61	4.90	-53.23
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859188	0	38	-1.0	-51.26	313.57	4.07	-47.19
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859189	0	37	-1.0	-51.80	305.27	3.31	-48.49
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859190	0	38	-1.0	-50.62	313.81	3.13	-47.49
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859191	0	38	-1.0	-59.51	309.26	2.25	-57.26
CC(C)SCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859192	0	38	-1.0	-52.81	314.20	4.12	-48.69
CSCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859193	0	32	-1.0	-52.18	274.47	2.60	-49.58
CCC(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859194	0	37	-1.0	-51.80	290.03	3.46	-48.34
CSCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859195	0	35	-1.0	-48.99	296.14	3.41	-45.58
CC(C)(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859196	0	37	-1.0	-52.26	291.82	3.38	-48.88
CCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859197	0	37	-1.0	-51.32	294.40	3.71	-47.61
O=C(CC1CC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859198	0	35	-1.0	-51.59	282.27	3.71	-47.88
CCCSCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859199	0	38	-1.0	-52.22	317.43	4.29	-47.93
CC(=CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004859200	0	39	-1.0	-53.44	308.93	4.87	-48.57
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859201	0	39	-1.0	-57.13	301.97	4.73	-52.40
COC(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859202	0	35	-1.0	-55.73	279.46	2.14	-53.59
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=C1	REAL250004859203	0	38	-1.0	-53.62	305.11	3.29	-50.33
CCOC(CC)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859204	0	41	-1.0	-53.77	327.21	3.96	-49.81
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859205	0	41	-1.0	-53.03	323.84	4.98	-48.05
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859206	0	34	-1.0	-66.68	292.93	-0.73	-67.41
COC(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859207	0	35	-1.0	-55.73	279.46	2.14	-53.59
CC(CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004859208	0	41	-1.0	-50.85	319.42	4.97	-45.88
CC(C)OCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859209	0	38	-1.0	-54.40	306.25	3.13	-51.27
C=CCCOCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859210	0	39	-1.0	-53.58	320.29	3.75	-49.83
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CNC(=O)C1	REAL250004859211	0	36	-1.0	-49.01	287.13	-0.26	-49.27
CCCOCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859212	0	38	-1.0	-53.92	307.48	3.19	-50.73
COCCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859213	0	41	-1.0	-50.43	328.00	2.79	-47.64
CCC(OC)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859214	0	38	-1.0	-53.09	305.65	2.96	-50.13
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859215	0	35	-1.0	-50.87	287.88	2.73	-48.14
CN1C=C(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=N1	REAL250004859216	0	38	-1.0	-55.90	309.44	2.92	-52.98
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859217	0	40	-1.0	-53.11	306.08	3.86	-49.25
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCCCCC1	REAL250004859218	0	44	-1.0	-52.99	324.63	5.21	-47.78
COC(C)CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859219	0	38	-1.0	-53.05	304.22	2.71	-50.34
CCCC(C)CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859220	0	43	-1.0	-50.82	329.36	4.92	-45.90
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCCOC1	REAL250004859221	0	39	-1.0	-51.98	299.73	2.31	-49.67
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CSC=N1	REAL250004859222	0	31	-1.0	-58.19	274.72	1.39	-56.80
CCC=C(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859223	0	38	-1.0	-54.81	302.36	4.36	-50.45
CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)N=CO1	REAL250004859224	0	34	-1.0	-56.35	284.25	-0.22	-56.57
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCCC1	REAL250004859225	0	41	-1.0	-54.04	314.06	4.57	-49.47
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=COC=N1	REAL250004859226	0	31	-1.0	-56.36	266.26	-1.01	-57.37
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859227	0	42	-1.0	-54.19	322.51	5.36	-48.83
COCC(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859228	0	38	-1.0	-50.84	299.95	1.91	-48.93
C=CCOCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859229	0	36	-1.0	-54.24	298.88	2.96	-51.28
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859230	0	38	-1.0	-56.30	311.53	2.84	-53.46
CCN1C=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=N1	REAL250004859231	0	38	-1.0	-54.91	315.10	3.14	-51.77
CCCCOCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859232	0	41	-1.0	-53.72	328.98	3.97	-49.75
CSCC(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859233	0	38	-1.0	-50.84	309.71	3.95	-46.89
C=CCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859234	0	35	-1.0	-50.88	285.71	3.49	-47.39
CC1CCCC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004859235	0	44	-1.0	-53.24	328.03	5.10	-48.14
O=C(CCC1CC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859236	0	38	-1.0	-51.26	304.45	4.50	-46.76
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859237	0	40	-1.0	-51.05	305.94	3.99	-47.06
CC(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C(C)(C)C	REAL250004859238	0	43	-1.0	-51.43	313.00	4.30	-47.13
COC(C)(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859239	0	38	-1.0	-55.68	297.87	2.58	-53.10
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC2CCC1O2	REAL250004859240	0	40	-1.0	-57.57	309.95	2.62	-54.95
CCCC(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859241	0	40	-1.0	-52.14	311.53	4.22	-47.92
CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)N=NN1C	REAL250004859242	0	37	-1.0	-57.09	304.95	1.25	-55.84
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859243	0	43	-1.0	-51.75	328.14	4.62	-47.13
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC=CC1	REAL250004859244	0	36	-1.0	-52.15	286.96	3.95	-48.20
CCC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)N=CO1	REAL250004859245	0	37	-1.0	-56.93	305.74	0.55	-56.38
O=C(CC1CCOC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859246	0	39	-1.0	-51.28	305.75	2.20	-49.08
CC1CCC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004859247	0	44	-1.0	-52.87	334.43	5.32	-47.55
CC(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CC=CO1	REAL250004859248	0	38	-1.0	-54.80	312.17	4.37	-50.43
O=C(CC1CCC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859249	0	38	-1.0	-52.16	299.31	4.23	-47.93
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859250	0	43	-1.0	-49.62	318.82	4.45	-45.17
CCC=CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859251	0	35	-1.0	-53.77	286.03	3.55	-50.22
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859252	0	37	-1.0	-54.05	295.41	3.40	-50.65
CC(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCCC1	REAL250004859253	0	44	-1.0	-54.89	327.87	5.27	-49.62
CCC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004859254	0	38	-1.0	-55.97	298.98	4.23	-51.74
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859255	0	35	-1.0	-54.43	297.01	4.08	-50.35
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)O1	REAL250004859256	0	38	-1.0	-57.01	311.18	3.93	-53.08
O=C(CCC1CCC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859257	0	41	-1.0	-51.58	321.14	5.02	-46.56
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=COCC1	REAL250004859258	0	34	-1.0	-53.71	279.07	2.03	-51.68
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859259	0	34	-1.0	-45.67	291.04	3.33	-42.34
CC(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004859260	0	38	-1.0	-54.03	296.36	4.26	-49.77
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859261	0	38	-1.0	-52.27	313.55	3.91	-48.36
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859262	0	37	-1.0	-60.29	296.04	3.24	-57.05
CCC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC1	REAL250004859263	0	41	-1.0	-55.03	315.48	4.44	-50.59
CC1(C)C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1(C)C	REAL250004859264	0	44	-1.0	-53.77	333.86	5.28	-48.49
CCOCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859265	0	38	-1.0	-49.15	306.93	2.21	-46.94
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC1	REAL250004859266	0	38	-1.0	-53.92	297.04	3.97	-49.95
C=CCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859267	0	38	-1.0	-51.13	307.21	4.28	-46.85
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC12CCCC2	REAL250004859268	0	42	-1.0	-55.38	325.36	5.39	-49.99
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC(F)(F)C1	REAL250004859269	0	35	-1.0	-48.24	286.60	3.61	-44.63
CCCC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004859270	0	41	-1.0	-54.24	324.10	5.06	-49.18
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CCCC1	REAL250004859271	0	36	-1.0	-55.49	289.40	4.08	-51.41
CN1C=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=C1	REAL250004859272	0	36	-1.0	-63.37	293.35	4.08	-59.29
O=C(C=C1CCC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859273	0	36	-1.0	-57.14	285.72	4.14	-53.00
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCCO1	REAL250004859274	0	39	-1.0	-52.73	305.70	2.22	-50.51
CCC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)COC1	REAL250004859275	0	39	-1.0	-54.12	300.90	2.06	-52.06
COCC(C)CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859276	0	41	-1.0	-51.95	322.57	2.61	-49.34
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859277	0	37	-1.0	-52.05	306.18	3.37	-48.68
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859278	0	37	-1.0	-52.73	300.24	3.37	-49.36
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859279	0	41	-1.0	-53.74	315.51	4.71	-49.03
CC=C(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859280	0	35	-1.0	-54.78	281.77	3.54	-51.24
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC12CCC2	REAL250004859281	0	39	-1.0	-54.13	309.14	4.89	-49.24
CCC(CC)CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859282	0	43	-1.0	-51.68	321.99	4.67	-47.01
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CN=CC(F)=C1	REAL250004859283	0	34	-1.0	-48.89	290.62	2.85	-46.04
CCCC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC1	REAL250004859284	0	44	-1.0	-55.60	336.81	5.21	-50.39
CCC(=CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)CC	REAL250004859285	0	41	-1.0	-54.77	316.46	4.84	-49.93
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=C1	REAL250004859286	0	37	-1.0	-53.81	305.64	3.43	-50.38
CC1CCC(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004859287	0	44	-1.0	-51.90	335.22	5.40	-46.50
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004859288	0	42	-1.0	-56.07	322.07	5.38	-50.69
CC(C)C1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004859289	0	41	-1.0	-57.08	312.43	4.50	-52.58
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCSC1	REAL250004859290	0	36	-1.0	-47.41	294.29	3.74	-43.67
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859291	0	37	-1.0	-56.92	307.43	2.97	-53.95
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859291	1	37	-1.0	-56.92	307.43	2.97	-53.95
CC1CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004859292	0	38	-1.0	-53.21	299.27	4.11	-49.10
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004859293	0	35	-1.0	-55.25	276.70	3.60	-51.65
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=C1	REAL250004859294	0	38	-1.0	-57.58	312.91	3.89	-53.69
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859295	0	42	-1.0	-52.69	330.57	5.67	-47.02
CSC=CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859296	0	33	-1.0	-52.54	287.01	3.08	-49.46
CCC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCCC1	REAL250004859297	0	44	-1.0	-54.47	323.71	5.81	-48.66
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C(C1CC1)C1CC1	REAL250004859298	0	42	-1.0	-52.33	330.55	6.20	-46.13
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859299	0	38	-1.0	-54.35	293.68	4.09	-50.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)N=C1	REAL250004859300	0	37	-1.0	-59.19	306.30	3.31	-55.88
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)O1	REAL250004859301	0	38	-1.0	-54.53	314.00	4.11	-50.42
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859302	0	41	-1.0	-50.03	323.45	2.57	-47.46
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859303	0	35	-1.0	-53.41	292.17	3.29	-50.12
CSC(C)CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859304	0	38	-1.0	-53.36	311.96	3.94	-49.42
CCC(SC)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859305	0	38	-1.0	-49.71	313.27	4.04	-45.67
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCCCO1	REAL250004859306	0	39	-1.0	-56.12	305.82	3.44	-52.68
CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC1	REAL250004859307	0	39	-1.0	-55.55	307.63	4.75	-50.80
CCC(C)OCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859308	0	41	-1.0	-54.76	327.02	3.93	-50.83
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859309	0	38	-1.0	-52.58	298.50	4.11	-48.47
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C12CCC(CC1)C2	REAL250004859310	0	42	-1.0	-57.07	314.96	4.96	-52.11
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)COC1	REAL250004859311	0	36	-1.0	-50.54	283.99	1.24	-49.30
CC1CCCC1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859312	0	41	-1.0	-54.90	305.68	4.49	-50.41
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859313	0	41	-1.0	-55.00	320.28	3.52	-51.48
C#CCCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859314	0	39	-1.0	-50.95	321.60	5.02	-45.93
COCC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004859315	0	39	-1.0	-58.34	308.04	3.36	-54.98
CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)OC=N1	REAL250004859316	0	34	-1.0	-52.47	284.12	-0.26	-52.73
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)O1	REAL250004859317	0	37	-1.0	-55.23	301.26	0.47	-54.76
CC(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)=C1CCCC1	REAL250004859318	0	42	-1.0	-55.88	324.40	5.52	-50.36
C#CCOCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859319	0	37	-1.0	-49.83	312.72	2.75	-47.08
CC1CCC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004859320	0	41	-1.0	-54.86	310.27	4.66	-50.20
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CC=[N+]([O-])C=C1	REAL250004859321	0	35	-1.0	-50.80	296.40	3.16	-47.64
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CN=CN=C1	REAL250004859322	0	33	-1.0	-49.64	274.17	2.57	-47.07
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859323	0	43	-1.0	-55.35	317.20	4.31	-51.04
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC12CCOC2	REAL250004859324	0	40	-1.0	-50.80	314.30	2.83	-47.97
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CCOCC1	REAL250004859325	0	37	-1.0	-54.22	296.05	2.35	-51.87
CC#CCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859326	0	39	-1.0	-53.60	322.01	5.19	-48.41
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCOC1	REAL250004859327	0	39	-1.0	-51.29	300.06	1.93	-49.36
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1C=CCCC1	REAL250004859328	0	39	-1.0	-52.92	305.18	4.61	-48.31
COC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC1	REAL250004859329	0	39	-1.0	-52.12	306.01	2.44	-49.68
CC(=O)NCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859330	0	35	-1.0	-50.27	285.27	-0.16	-50.43
C#CCCCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859331	0	42	-1.0	-52.79	343.18	5.80	-46.99
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004859332	0	44	-1.0	-55.10	330.18	5.16	-49.94
COC(C)CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859333	0	41	-1.0	-52.68	326.12	2.78	-49.90
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859334	0	43	-1.0	-53.24	319.27	4.62	-48.62
C=CCC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC1	REAL250004859335	0	42	-1.0	-53.09	327.03	5.71	-47.38
C#CCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859336	0	36	-1.0	-52.75	300.18	4.23	-48.52
CC1(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004859337	0	38	-1.0	-52.93	297.56	4.14	-48.79
CCC(C)CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859338	0	40	-1.0	-50.85	307.79	4.17	-46.68
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCCCC1	REAL250004859339	0	44	-1.0	-53.45	327.20	5.01	-48.44
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859340	0	35	-1.0	-55.02	279.01	3.63	-51.39
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859341	0	37	-1.0	-56.23	306.37	3.56	-52.67
CC1=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=CO1	REAL250004859342	0	35	-1.0	-56.96	293.87	3.30	-53.66
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859343	0	35	-1.0	-59.27	290.50	1.60	-57.67
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859344	0	44	-1.0	-52.38	327.36	5.03	-47.35
CC1CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CO1	REAL250004859345	0	39	-1.0	-49.29	306.90	2.26	-47.03
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859346	0	37	-1.0	-49.12	293.85	3.53	-45.59
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859347	0	38	-1.0	-53.03	304.90	3.57	-49.46
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CCCCCC1	REAL250004859348	0	42	-1.0	-56.14	319.97	5.37	-50.77
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859349	0	35	-1.0	-52.72	292.15	3.11	-49.61
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859350	0	37	-1.0	-49.79	307.61	1.91	-47.88
COC(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C(C)C	REAL250004859351	0	41	-1.0	-53.78	314.55	4.12	-49.66
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859352	0	44	-1.0	-54.16	330.63	5.04	-49.12
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1(F)CCCC1	REAL250004859353	0	38	-1.0	-51.83	300.88	4.05	-47.78
CCC1=NC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=CO1	REAL250004859354	0	37	-1.0	-56.44	309.68	0.49	-55.95
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859355	0	35	-1.0	-53.47	283.61	3.63	-49.84
O=C(CC1C=CCCC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859356	0	42	-1.0	-55.54	318.82	5.27	-50.27
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859357	0	39	-1.0	-60.56	317.60	3.63	-56.93
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859358	0	44	-1.0	-52.41	328.81	5.17	-47.24
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CC=NC=N1	REAL250004859359	0	33	-1.0	-54.33	274.96	2.46	-51.87
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCC(F)C1	REAL250004859360	0	38	-1.0	-50.15	301.09	4.12	-46.03
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1(F)CCC1	REAL250004859361	0	35	-1.0	-52.72	279.63	3.47	-49.25
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1C[C@@H]1C(F)F	REAL250004859362	0	35	-1.0	-56.68	291.68	3.86	-52.82
CCCCC(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859363	0	43	-1.0	-51.96	333.01	5.00	-46.96
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859364	0	34	-1.0	-46.83	282.93	1.33	-45.50
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859365	0	41	-1.0	-54.26	313.95	3.27	-50.99
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=NC=CS1	REAL250004859366	0	31	-1.0	-56.59	275.41	1.55	-55.04
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859367	0	38	-1.0	-42.44	303.88	3.58	-38.86
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859368	0	41	-1.0	-51.21	314.38	2.41	-48.80
CCC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=CO1	REAL250004859369	0	38	-1.0	-55.45	311.21	4.01	-51.44
CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=CN1C	REAL250004859370	0	39	-1.0	-63.36	309.36	4.53	-58.83
O=C(CCC(F)F)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859371	0	34	-1.0	-50.02	285.57	3.21	-46.81
CC=C(CC)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859372	0	38	-1.0	-55.12	302.72	4.25	-50.87
O=C(CC1OCCO1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859373	0	37	-1.0	-55.82	293.76	1.57	-54.25
COC(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004859374	0	39	-1.0	-53.61	314.12	3.85	-49.76
CC1=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=CC=N1	REAL250004859375	0	37	-1.0	-54.38	300.99	3.39	-50.99
CC(C)(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C(F)F	REAL250004859376	0	37	-1.0	-48.14	301.48	3.56	-44.58
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859377	0	39	-1.0	-51.53	306.60	2.27	-49.26
CSC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004859378	0	36	-1.0	-51.73	306.45	4.02	-47.71
CCC(C)CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859379	0	43	-1.0	-51.39	330.20	4.89	-46.50
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004859380	0	41	-1.0	-53.25	318.42	4.56	-48.69
CC1=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=CS1	REAL250004859381	0	35	-1.0	-56.59	302.25	4.25	-52.34
CC1=COC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=C1C	REAL250004859382	0	38	-1.0	-56.43	309.48	3.74	-52.69
O=C(COC(F)F)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859383	0	32	-1.0	-51.58	275.72	1.78	-49.80
CN1N=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=N1	REAL250004859384	0	34	-1.0	-55.90	282.98	0.58	-55.32
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859385	0	38	-1.0	-57.23	315.55	3.91	-53.32
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC=CCC1	REAL250004859386	0	42	-1.0	-53.49	320.43	4.94	-48.55
CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=CS1	REAL250004859387	0	35	-1.0	-55.90	292.27	4.14	-51.76
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859388	0	42	-1.0	-53.71	320.18	5.48	-48.23
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859389	0	38	-1.0	-55.23	299.84	4.38	-50.85
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1(F)F	REAL250004859390	0	32	-1.0	-50.36	274.84	3.11	-47.25
CC(C)(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCC1	REAL250004859391	0	44	-1.0	-55.69	325.42	5.06	-50.63
O=C(CSC(F)F)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859392	0	32	-1.0	-50.02	287.62	3.00	-47.02
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859393	0	44	-1.0	-53.69	345.43	5.73	-47.96
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859394	0	40	-1.0	-55.44	314.22	2.80	-52.64
CC(C)CCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859395	0	43	-1.0	-51.35	333.47	5.00	-46.35
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=NSC=C1	REAL250004859396	0	31	-1.0	-56.29	274.00	1.93	-54.36
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859397	0	44	-1.0	-55.70	326.26	5.15	-50.55
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859398	0	37	-1.0	-56.65	311.92	3.64	-53.01
CCC(C)=CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859399	0	38	-1.0	-53.21	302.34	4.20	-49.01
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859400	0	40	-1.0	-56.25	316.19	2.85	-53.40
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859401	0	44	-1.0	-56.53	324.74	5.01	-51.52
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859402	0	38	-1.0	-51.91	300.61	3.77	-48.14
O=C(CSC1CC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859403	0	36	-1.0	-52.63	306.52	4.32	-48.31
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1C[C@@H]1C1CC1	REAL250004859404	0	39	-1.0	-55.85	310.87	5.16	-50.69
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=N1	REAL250004859405	0	37	-1.0	-54.45	309.78	1.45	-53.00
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859406	0	41	-1.0	-52.82	321.01	4.47	-48.35
CCC1CC1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859407	0	38	-1.0	-52.64	299.20	4.34	-48.30
CC(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C(C)(F)F	REAL250004859408	0	37	-1.0	-57.02	299.46	3.58	-53.44
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859409	0	37	-1.0	-48.90	299.92	2.17	-46.73
N#CCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859410	0	35	-1.0	-54.56	293.76	3.45	-51.11
N#CC1(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004859411	0	36	-1.0	-59.41	299.52	3.76	-55.65
CC1=CSC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=C1	REAL250004859412	0	35	-1.0	-55.02	301.83	4.16	-50.86
CCCC(OC)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859413	0	41	-1.0	-53.34	327.06	3.74	-49.60
CN1C=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=N1	REAL250004859414	0	35	-1.0	-62.90	292.83	2.23	-60.67
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859415	0	41	-1.0	-55.28	321.34	5.15	-50.13
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CN=CS1	REAL250004859416	0	31	-1.0	-52.80	275.12	1.63	-51.17
CC1=NC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=C(C)O1	REAL250004859417	0	37	-1.0	-58.73	301.40	0.49	-58.24
O=C(CCCC1CC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859418	0	41	-1.0	-51.38	326.01	5.28	-46.10
CC(C)(CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004859419	0	44	-1.0	-49.31	328.22	5.22	-44.09
CC1CC1CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859420	0	38	-1.0	-51.86	301.64	4.34	-47.52
CN1C=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)N=N1	REAL250004859421	0	34	-1.0	-58.07	283.58	0.74	-57.33
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859422	0	35	-1.0	-55.11	288.12	4.09	-51.02
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859423	0	39	-1.0	-51.19	315.23	4.46	-46.73
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1(F)CCOC1	REAL250004859424	0	36	-1.0	-51.30	286.74	1.45	-49.85
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1(CCF)CC1	REAL250004859425	0	38	-1.0	-51.18	310.82	4.30	-46.88
CC(C)(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004859426	0	41	-1.0	-53.46	315.29	4.62	-48.84
CC1(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCCC1	REAL250004859427	0	44	-1.0	-51.24	329.29	5.18	-46.06
N#CCCCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859428	0	41	-1.0	-56.29	336.75	5.01	-51.28
CC1CC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004859429	0	42	-1.0	-55.36	325.56	5.38	-49.98
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)N=N1	REAL250004859430	0	36	-1.0	-58.91	296.75	2.15	-56.76
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004859431	0	40	-1.0	-59.56	305.01	2.58	-56.98
CC(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCC1	REAL250004859432	0	41	-1.0	-53.85	313.39	4.79	-49.06
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859433	0	38	-1.0	-64.99	306.55	2.86	-62.13
CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)N(C)N=C1	REAL250004859434	0	38	-1.0	-52.66	301.47	3.37	-49.29
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004859435	0	34	-1.0	-48.25	286.03	3.31	-44.94
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC2C=CC1C2	REAL250004859436	0	40	-1.0	-53.83	310.40	4.91	-48.92
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCC2CC2C1	REAL250004859437	0	42	-1.0	-54.61	315.78	5.35	-49.26
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC12CC2	REAL250004859438	0	36	-1.0	-55.48	289.57	4.42	-51.06
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1(F)F	REAL250004859439	0	35	-1.0	-53.49	287.69	3.80	-49.69
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C(F)=C1CCC1	REAL250004859440	0	36	-1.0	-54.79	292.03	4.20	-50.59
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859441	0	44	-1.0	-53.86	324.89	5.22	-48.64
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1F	REAL250004859442	0	35	-1.0	-57.57	286.27	3.72	-53.85
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859443	0	41	-1.0	-52.75	313.38	4.29	-48.46
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC2(CCC2)C1	REAL250004859444	0	42	-1.0	-53.19	326.92	5.31	-47.88
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=N1	REAL250004859445	0	38	-1.0	-63.18	314.18	3.09	-60.09
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1(F)CC1	REAL250004859446	0	32	-1.0	-50.71	268.89	3.00	-47.71
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859447	0	42	-1.0	-54.04	330.24	5.44	-48.60
COC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004859448	0	36	-1.0	-51.39	292.05	2.19	-49.20
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCC(=O)C1	REAL250004859449	0	37	-1.0	-49.20	298.43	3.13	-46.07
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=N1	REAL250004859450	0	38	-1.0	-61.28	313.40	2.92	-58.36
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1(CF)CCC1	REAL250004859451	0	38	-1.0	-55.19	301.35	4.35	-50.84
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)O1	REAL250004859452	0	36	-1.0	-53.04	304.36	2.94	-50.10
N#CCCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859453	0	38	-1.0	-51.39	315.25	4.23	-47.16
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1(CF)CC1	REAL250004859454	0	35	-1.0	-57.61	281.36	4.01	-53.60
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004859455	0	44	-1.0	-54.62	329.62	5.31	-49.31
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1C[C@H]1C1CCC1	REAL250004859456	0	42	-1.0	-56.23	326.74	5.68	-50.55
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@]12C[C@H]1COC2	REAL250004859457	0	37	-1.0	-50.96	298.26	2.22	-48.74
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859458	0	43	-1.0	-53.43	327.58	4.63	-48.80
CC(=CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C(C)(C)C	REAL250004859459	0	44	-1.0	-53.79	334.94	5.09	-48.70
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC2CC2C1	REAL250004859460	0	39	-1.0	-52.48	303.72	4.71	-47.77
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCCC2CC21	REAL250004859461	0	42	-1.0	-56.01	315.88	5.24	-50.77
CC1=C(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)OC=C1	REAL250004859462	0	38	-1.0	-54.28	312.74	3.93	-50.35
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859463	0	41	-1.0	-54.23	309.70	4.47	-49.76
O=C(COCC(F)F)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859464	0	35	-1.0	-59.59	298.99	2.69	-56.90
CCCC=CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859465	0	38	-1.0	-53.46	307.50	4.32	-49.14
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=NC=CC=C1F	REAL250004859466	0	34	-1.0	-65.17	284.62	2.72	-62.45
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859467	0	35	-1.0	-57.88	285.75	3.11	-54.77
COCC(OC)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859468	0	39	-1.0	-51.64	318.32	1.42	-50.22
COC1CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004859469	0	39	-1.0	-52.23	306.18	2.38	-49.85
CC(CF)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859470	0	34	-1.0	-46.17	277.90	2.94	-43.23
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1COC(=O)N1	REAL250004859471	0	34	-1.0	-50.09	283.78	-1.24	-51.33
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859472	0	38	-1.0	-51.60	313.33	4.73	-46.87
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859472	1	39	0.0	-45.67	316.75	5.24	-40.43
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1[C@@H]2COC[C@@H]21	REAL250004859473	0	37	-1.0	-54.45	292.82	2.33	-52.12
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1C[C@H]2C[C@H]2C1	REAL250004859474	0	39	-1.0	-52.93	306.02	4.79	-48.14
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC2(CC2)C1	REAL250004859475	0	39	-1.0	-52.72	310.43	4.84	-47.88
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859476	0	38	-1.0	-55.31	312.53	3.02	-52.29
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859477	0	34	-1.0	-51.09	280.64	2.48	-48.61
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859478	0	37	-1.0	-49.94	306.96	3.23	-46.71
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1CCC(=O)O1	REAL250004859479	0	35	-1.0	-60.02	284.87	3.31	-56.71
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C12CC1CCCC2	REAL250004859480	0	42	-1.0	-55.60	322.42	5.24	-50.36
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859481	0	41	-1.0	-57.85	314.93	3.48	-54.37
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC(C2CC2)C1	REAL250004859482	0	42	-1.0	-54.53	330.95	5.64	-48.89
CC1C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1C1CC1	REAL250004859483	0	42	-1.0	-53.89	333.62	5.69	-48.20
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCCC12CC2	REAL250004859484	0	42	-1.0	-54.63	325.02	5.23	-49.40
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859485	0	41	-1.0	-48.81	323.10	3.91	-44.90
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CC=CN=N1	REAL250004859486	0	33	-1.0	-56.64	279.88	1.57	-55.07
COCC=CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859487	0	36	-1.0	-54.62	298.26	1.82	-52.80
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=CO1	REAL250004859488	0	33	-1.0	-48.70	292.77	2.99	-45.71
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859489	0	34	-1.0	-57.63	284.66	2.37	-55.26
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859490	0	42	-1.0	-55.50	327.84	5.69	-49.81
CN1N=NC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=N1	REAL250004859491	0	33	-1.0	-55.51	282.63	0.15	-55.36
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)O1	REAL250004859492	0	37	-1.0	-54.43	308.83	0.75	-53.68
CC1=COC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=C1	REAL250004859493	0	35	-1.0	-57.80	288.47	3.16	-54.64
CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)NC=N1	REAL250004859494	0	35	-1.0	-53.32	288.11	2.48	-50.84
CCCC(CC)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859495	0	43	-1.0	-51.09	327.38	5.49	-45.60
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1C2(CC2)C12CC2	REAL250004859496	0	40	-1.0	-57.57	322.42	5.88	-51.69
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCC=CCC1	REAL250004859497	0	42	-1.0	-52.19	319.52	5.22	-46.97
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859498	0	42	-1.0	-52.03	335.84	5.97	-46.06
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859499	0	41	-1.0	-48.97	313.26	4.36	-44.61
O=C(COC1CC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859500	0	36	-1.0	-55.05	296.35	3.17	-51.88
CC1COC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004859501	0	39	-1.0	-58.10	303.54	3.28	-54.82
C=C1CCC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004859502	0	42	-1.0	-53.87	321.16	5.13	-48.74
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1(C2CC2)CCC1	REAL250004859503	0	42	-1.0	-55.76	317.06	5.38	-50.38
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1(C2CC2)CC1	REAL250004859504	0	39	-1.0	-53.27	308.37	5.08	-48.19
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859505	0	42	-1.0	-54.97	319.09	5.13	-49.84
C#CCSCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859506	0	34	-1.0	-53.61	301.71	4.02	-49.59
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=NC=CC=N1	REAL250004859507	0	33	-1.0	-62.76	280.51	1.86	-60.90
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1C2CCC(=O)C21	REAL250004859508	0	38	-1.0	-54.60	308.39	3.91	-50.69
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859509	0	34	-1.0	-50.15	286.32	2.56	-47.59
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859510	0	36	-1.0	-48.03	302.27	2.33	-45.70
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@]12C[C@H]1CCC2	REAL250004859511	0	39	-1.0	-55.71	307.31	4.77	-50.94
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859512	0	42	-1.0	-52.38	323.36	5.29	-47.09
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=CCC1	REAL250004859513	0	39	-1.0	-52.50	306.81	4.46	-48.04
CCCCC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004859514	0	44	-1.0	-54.60	345.60	5.84	-48.76
CC1=CC(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=NO1	REAL250004859515	0	37	-1.0	-59.42	307.53	3.34	-56.08
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=C1	REAL250004859516	0	37	-1.0	-52.57	308.28	3.34	-49.23
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859517	0	41	-1.0	-50.26	323.57	4.74	-45.52
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CC=C(F)O1	REAL250004859518	0	32	-1.0	-49.11	277.82	2.58	-46.53
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC=CC1	REAL250004859519	0	39	-1.0	-54.13	302.07	4.45	-49.68
CN1C=C(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)N=N1	REAL250004859520	0	37	-1.0	-64.45	307.47	1.69	-62.76
C[C@@H](C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)N1C=NN=N1	REAL250004859521	0	36	-1.0	-51.15	299.80	2.12	-49.03
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859522	0	38	-1.0	-52.06	311.02	0.48	-51.58
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004859523	0	40	-1.0	-54.81	308.65	3.00	-51.81
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859524	0	44	-1.0	-51.64	344.53	5.65	-45.99
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC2CCCC21	REAL250004859525	0	42	-1.0	-56.07	315.96	5.14	-50.93
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CCCOCC1	REAL250004859526	0	40	-1.0	-54.29	311.92	3.09	-51.20
CC1(CCC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004859527	0	41	-1.0	-51.69	320.87	4.86	-46.83
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCC1F	REAL250004859528	0	35	-1.0	-58.42	278.32	3.49	-54.93
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859529	0	37	-1.0	-51.15	308.23	3.14	-48.01
COC1(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004859530	0	39	-1.0	-54.00	312.79	2.47	-51.53
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1C[C@H]1CF	REAL250004859531	0	35	-1.0	-53.76	289.81	3.76	-50.00
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859532	0	37	-1.0	-46.67	296.77	3.46	-43.21
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC=CCO1	REAL250004859533	0	37	-1.0	-55.56	297.96	3.32	-52.24
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859534	0	38	-1.0	-50.01	305.84	4.31	-45.70
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859535	0	41	-1.0	-51.35	328.56	4.93	-46.42
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859536	0	33	-1.0	-47.13	282.89	3.38	-43.75
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859537	0	36	-1.0	-53.04	302.00	3.34	-49.70
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859538	0	33	-1.0	-61.53	274.54	3.20	-58.33
C=C(C)CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859539	0	38	-1.0	-51.05	307.06	4.15	-46.90
CCC(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C(C)C	REAL250004859540	0	43	-1.0	-51.53	316.94	5.29	-46.24
CC(=CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C(C)C	REAL250004859541	0	41	-1.0	-53.26	318.90	4.67	-48.59
O=C(CCC1=CON=C1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859542	0	37	-1.0	-49.70	307.73	3.35	-46.35
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1C2CCOCC21	REAL250004859543	0	40	-1.0	-56.36	306.15	3.35	-53.01
CC(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)=C1CC1	REAL250004859544	0	36	-1.0	-56.94	291.42	4.49	-52.45
CCC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)OC=N1	REAL250004859545	0	37	-1.0	-52.95	305.60	0.48	-52.47
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004859546	0	44	-1.0	-55.06	332.58	4.92	-50.14
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC(F)C1	REAL250004859547	0	35	-1.0	-50.12	279.36	3.52	-46.60
CCC(F)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859548	0	34	-1.0	-50.10	279.34	2.99	-47.11
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004859549	0	41	-1.0	-55.97	312.89	4.59	-51.38
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859550	0	39	-1.0	-61.79	316.08	3.78	-58.01
C#CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCCC1	REAL250004859551	0	40	-1.0	-54.46	319.87	4.97	-49.49
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC(C#N)C1	REAL250004859552	0	39	-1.0	-57.44	312.43	4.31	-53.13
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859553	0	38	-1.0	-52.40	311.59	2.68	-49.72
CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCO1	REAL250004859554	0	37	-1.0	-54.61	291.16	2.79	-51.82
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859555	0	39	-1.0	-57.72	314.00	5.39	-52.33
NC(=O)CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859556	0	35	-1.0	-51.63	289.09	-1.00	-52.63
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1F	REAL250004859557	0	32	-1.0	-49.64	263.81	3.04	-46.60
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859558	0	33	-1.0	-52.28	281.67	1.34	-50.94
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859559	0	41	-1.0	-51.34	323.87	4.88	-46.46
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC(=O)C1	REAL250004859560	0	40	-1.0	-58.37	311.26	3.66	-54.71
O=C(C=CC1CC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859561	0	36	-1.0	-54.05	296.91	4.36	-49.69
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C(F)CC1CC1	REAL250004859562	0	38	-1.0	-50.52	311.23	4.54	-45.98
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1COC(=O)N1	REAL250004859563	0	34	-1.0	-51.63	279.60	-1.28	-52.91
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1COC(=O)N1	REAL250004859564	0	34	-1.0	-51.58	279.00	-1.25	-52.83
CCC(CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004859565	0	44	-1.0	-51.64	339.16	5.62	-46.02
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859566	0	39	-1.0	-55.27	312.67	5.08	-50.19
O=C(CCOC1CC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859567	0	39	-1.0	-49.16	317.23	2.99	-46.17
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004859568	0	37	-1.0	-49.51	309.39	0.34	-49.17
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC(F)C1	REAL250004859569	0	38	-1.0	-51.40	296.34	4.01	-47.39
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004859570	0	44	-1.0	-54.64	334.64	5.19	-49.45
CCSC(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859571	0	38	-1.0	-55.42	309.61	4.05	-51.37
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004859572	0	44	-1.0	-53.29	335.56	5.18	-48.11
CC(CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C(F)F	REAL250004859573	0	37	-1.0	-48.71	300.58	3.72	-44.99
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859574	0	35	-1.0	-55.02	279.01	3.63	-51.39
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=N1	REAL250004859575	0	37	-1.0	-65.89	309.12	3.70	-62.19
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859576	0	40	-1.0	-50.31	316.29	4.23	-46.08
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859577	0	35	-1.0	-49.18	302.74	4.03	-45.15
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859578	0	44	-1.0	-52.43	335.67	5.43	-47.00
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859579	0	44	-1.0	-51.44	342.57	5.80	-45.64
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859580	0	44	-1.0	-49.26	333.76	5.06	-44.20
CCC(CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)OC	REAL250004859581	0	41	-1.0	-52.47	320.00	3.36	-49.11
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859582	0	40	-1.0	-45.91	317.07	3.58	-42.33
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859583	0	41	-1.0	-53.97	323.74	4.95	-49.02
CC12CC(C(=O)[N-]S(=O)(=O)C3C[C@@H]4CC[C@H]3C4)(C1)CO2	REAL250004859584	0	40	-1.0	-52.77	312.59	2.58	-50.19
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C12CC(C1)CO2	REAL250004859585	0	37	-1.0	-57.38	291.12	2.09	-55.29
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1CC=CCC1	REAL250004859586	0	39	-1.0	-54.00	300.83	4.58	-49.42
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859587	0	37	-1.0	-51.60	302.04	3.31	-48.29
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004859588	0	44	-1.0	-55.08	335.17	5.39	-49.69
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859589	0	36	-1.0	-50.11	301.05	3.16	-46.95
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859590	0	38	-1.0	-44.20	308.89	3.57	-40.63
CC12CC(C(=O)[N-]S(=O)(=O)C3C[C@@H]4CC[C@H]3C4)(C1)OC2	REAL250004859591	0	40	-1.0	-57.50	312.93	2.62	-54.88
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004859592	0	38	-1.0	-49.19	305.51	4.14	-45.05
CCSCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859593	0	35	-1.0	-52.60	295.93	3.49	-49.11
CC1CCC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)O1	REAL250004859594	0	39	-1.0	-58.74	304.53	3.39	-55.35
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C12CCC(CO1)C2	REAL250004859595	0	40	-1.0	-57.96	306.79	2.65	-55.31
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859596	0	39	-1.0	-48.20	317.27	4.32	-43.88
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859597	0	42	-1.0	-53.81	318.53	5.29	-48.52
CC1=CCC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004859598	0	42	-1.0	-52.54	326.31	5.23	-47.31
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859599	0	39	-1.0	-54.73	300.74	4.81	-49.92
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859600	0	40	-1.0	-57.30	316.68	3.03	-54.27
CCC=CC=CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859601	0	39	-1.0	-54.00	321.21	4.98	-49.02
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859602	0	39	-1.0	-52.30	307.18	4.68	-47.62
O=C(CCCCCF)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859603	0	40	-1.0	-52.19	322.49	4.64	-47.55
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC(=O)CO1	REAL250004859604	0	35	-1.0	-52.79	286.28	1.64	-51.15
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859605	0	36	-1.0	-52.96	301.37	1.55	-51.41
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859606	0	37	-1.0	-52.32	305.79	1.47	-50.85
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@]12C[C@H]1[C@H](F)C2	REAL250004859607	0	36	-1.0	-58.34	292.24	4.22	-54.12
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=NC=C(F)C=N1	REAL250004859608	0	33	-1.0	-55.28	286.94	1.93	-53.35
CC1=NN(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)N=N1	REAL250004859609	0	36	-1.0	-53.75	303.72	1.20	-52.55
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859610	0	42	-1.0	-52.68	323.28	5.45	-47.23
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CCCOC1	REAL250004859611	0	37	-1.0	-55.36	291.19	2.34	-53.02
C=CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC1	REAL250004859612	0	39	-1.0	-54.48	306.42	4.76	-49.72
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C12CCC(C1)OC2	REAL250004859613	0	40	-1.0	-53.64	306.67	2.55	-51.09
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3C[C@@H]4CC[C@H]3C4)C[C@H]12	REAL250004859614	0	39	-1.0	-55.16	309.99	4.77	-50.39
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1COC(=O)O1	REAL250004859615	0	33	-1.0	-52.07	280.47	2.50	-49.57
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859616	0	35	-1.0	-54.22	284.27	2.15	-52.07
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004859617	0	39	-1.0	-55.34	295.89	4.54	-50.80
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=C1	REAL250004859618	0	37	-1.0	-61.43	301.50	3.33	-58.10
CC1=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=NN1C	REAL250004859619	0	38	-1.0	-65.40	307.32	2.69	-62.71
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3C[C@@H]4CC[C@H]3C4)C[C@@H]12	REAL250004859620	0	40	-1.0	-61.02	319.23	3.11	-57.91
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859621	0	42	-1.0	-52.37	331.68	5.62	-46.75
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1CC1(F)F	REAL250004859622	0	32	-1.0	-52.13	270.09	3.09	-49.04
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1CC1(F)F	REAL250004859623	0	32	-1.0	-51.17	273.39	3.15	-48.02
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3C[C@@H]4CC[C@H]3C4)C[C@@H]12	REAL250004859624	0	39	-1.0	-57.62	307.01	4.76	-52.86
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1CCC(=O)O1	REAL250004859625	0	35	-1.0	-58.44	289.67	3.32	-55.12
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C(F)C1CCC1	REAL250004859626	0	38	-1.0	-52.17	297.21	4.20	-47.97
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C12CC(C1)OC2	REAL250004859627	0	37	-1.0	-50.87	295.55	1.97	-48.90
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)[C@H]1C	REAL250004859628	0	38	-1.0	-54.47	302.72	4.28	-50.19
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859629	0	39	-1.0	-56.25	299.00	2.06	-54.19
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1C[C@@H]1C(F)F	REAL250004859630	0	35	-1.0	-50.61	288.89	3.88	-46.73
N#CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC(=O)C1	REAL250004859631	0	35	-1.0	-44.87	295.50	2.67	-42.20
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859632	0	41	-1.0	-52.70	327.42	4.24	-48.46
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859633	0	40	-1.0	-54.87	317.70	3.87	-51.00
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=CCCC1	REAL250004859634	0	42	-1.0	-54.15	316.78	5.03	-49.12
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1(C2CCC2)CC1	REAL250004859635	0	42	-1.0	-55.70	324.05	5.45	-50.25
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859636	0	40	-1.0	-51.00	316.94	4.26	-46.74
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859637	0	34	-1.0	-56.36	286.35	4.03	-52.33
C#CCOCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859638	0	34	-1.0	-56.03	291.77	2.92	-53.11
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859639	0	34	-1.0	-55.97	280.45	4.06	-51.91
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1CC(=O)N1	REAL250004859640	0	33	-1.0	-49.95	276.61	-1.11	-51.06
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1C2C3CC1CC32	REAL250004859641	0	40	-1.0	-56.94	305.01	5.06	-51.88
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004859642	0	39	-1.0	-54.00	313.33	4.89	-49.11
CC1=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=CN1C	REAL250004859643	0	39	-1.0	-62.25	318.42	4.59	-57.66
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)O1	REAL250004859644	0	34	-1.0	-53.14	288.11	-0.09	-53.23
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004859645	0	34	-1.0	-56.19	303.23	3.80	-52.39
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC1	REAL250004859646	0	34	-1.0	-53.30	293.75	4.29	-49.01
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004859647	0	39	-1.0	-51.20	320.88	4.87	-46.33
CCCCCC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859648	0	42	-1.0	-51.58	347.16	5.86	-45.72
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004859649	0	34	-1.0	-56.92	303.55	3.80	-53.12
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004859650	0	37	-1.0	-53.31	309.89	4.79	-48.52
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004859651	0	40	-1.0	-53.37	325.91	5.37	-48.00
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004859652	0	42	-1.0	-49.91	335.85	5.33	-44.58
CCOCC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859653	0	37	-1.0	-54.40	317.24	3.75	-50.65
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004859654	0	37	-1.0	-53.84	311.95	4.77	-49.07
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004859655	0	42	-1.0	-51.85	343.22	5.60	-46.25
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCCOC	REAL250004859656	0	40	-1.0	-53.27	337.83	3.37	-49.90
CCOC(C)C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859657	0	40	-1.0	-55.13	337.46	4.46	-50.67
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004859658	0	37	-1.0	-53.98	314.74	4.96	-49.02
CCC(CC)C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859659	0	42	-1.0	-51.73	335.02	5.96	-45.77
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CSC	REAL250004859660	0	34	-1.0	-52.50	305.72	3.96	-48.54
CCC(C)C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859661	0	39	-1.0	-52.32	321.32	4.82	-47.50
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004859662	0	39	-1.0	-52.77	323.28	4.71	-48.06
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C	REAL250004859663	0	36	-1.0	-51.73	303.20	4.19	-47.54
CCCCC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859664	0	39	-1.0	-51.69	325.66	5.08	-46.61
CCCC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859665	0	36	-1.0	-51.46	304.16	4.30	-47.16
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004859666	0	37	-1.0	-52.25	314.10	5.04	-47.21
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004859667	0	37	-1.0	-54.56	315.36	3.54	-51.02
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004859668	0	37	-1.0	-54.56	315.36	3.54	-51.02
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004859669	0	40	-1.0	-54.70	337.51	4.49	-50.21
CCCOCC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859670	0	40	-1.0	-54.24	338.73	4.56	-49.68
CCC(OC)C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859671	0	40	-1.0	-53.30	336.45	4.32	-48.98
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)(C)CC	REAL250004859672	0	42	-1.0	-53.56	337.31	5.23	-48.33
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004859673	0	40	-1.0	-53.56	335.47	4.08	-49.48
CCC=C(C)C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859674	0	40	-1.0	-55.27	333.95	5.71	-49.56
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004859675	0	33	-1.0	-56.88	298.05	0.33	-56.55
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)COC	REAL250004859676	0	40	-1.0	-49.82	336.04	3.28	-46.54
C=CCOCC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859677	0	38	-1.0	-54.55	330.14	4.33	-50.22
C=CCCC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859678	0	37	-1.0	-51.30	316.97	4.86	-46.44
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004859679	0	40	-1.0	-51.96	336.27	5.84	-46.12
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004859680	0	42	-1.0	-51.64	337.23	5.35	-46.29
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004859681	0	40	-1.0	-56.05	329.11	3.95	-52.10
CCCC(C)C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859682	0	42	-1.0	-52.66	342.82	5.58	-47.08
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004859683	0	38	-1.0	-52.81	318.70	5.28	-47.53
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004859684	0	40	-1.0	-52.64	331.07	5.57	-47.07
CCC=CC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859685	0	37	-1.0	-54.13	317.33	4.91	-49.22
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(CC)CC1	REAL250004859686	0	40	-1.0	-54.37	333.05	5.60	-48.77
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004859687	0	36	-1.0	-54.19	310.91	3.38	-50.81
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004859688	0	40	-1.0	-52.02	333.66	5.62	-46.40
CCOCCC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859689	0	40	-1.0	-49.53	338.19	3.57	-45.96
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004859690	0	40	-1.0	-54.42	329.08	5.36	-49.06
C=CCCCC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859691	0	40	-1.0	-51.56	338.47	5.64	-45.92
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004859692	0	38	-1.0	-56.04	320.89	5.41	-50.63
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004859693	0	38	-1.0	-55.80	322.33	5.50	-50.30
CC=C(C)C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859694	0	37	-1.0	-55.20	313.08	4.91	-50.29
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004859695	0	40	-1.0	-53.66	330.90	5.43	-48.23
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004859696	0	37	-1.0	-53.95	313.39	4.97	-48.98
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C=CSC	REAL250004859697	0	35	-1.0	-52.98	318.31	4.44	-48.54
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004859698	0	40	-1.0	-53.27	330.29	5.44	-47.83
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004859699	0	40	-1.0	-53.25	329.96	5.44	-47.81
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004859700	0	38	-1.0	-49.49	320.47	2.62	-46.87
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004859701	0	37	-1.0	-49.26	321.03	1.23	-48.03
C#CCCCC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859702	0	38	-1.0	-53.14	331.44	5.60	-47.54
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004859703	0	40	-1.0	-51.71	333.37	5.51	-46.20
CCC(C)CC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859704	0	42	-1.0	-51.41	339.12	5.53	-45.88
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004859705	0	37	-1.0	-53.98	315.07	4.96	-49.02
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004859706	0	37	-1.0	-53.98	315.06	4.97	-49.01
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004859707	0	37	-1.0	-51.51	316.32	4.82	-46.69
CCC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859708	0	33	-1.0	-51.06	282.66	3.53	-47.53
CC=C(CC)C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859709	0	40	-1.0	-55.50	334.07	5.60	-49.90
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC	REAL250004859710	0	40	-1.0	-54.26	336.46	5.73	-48.53
CCC(C)=CC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859711	0	40	-1.0	-53.61	333.84	5.55	-48.06
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859712	0	40	-1.0	-52.29	331.84	5.14	-47.15
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC1CC	REAL250004859713	0	40	-1.0	-53.26	330.99	5.67	-47.59
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004859714	0	37	-1.0	-55.05	325.01	4.82	-50.23
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004859715	0	40	-1.0	-52.56	335.48	5.72	-46.84
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004859716	0	38	-1.0	-54.45	326.12	5.76	-48.69
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004859717	0	37	-1.0	-58.04	317.75	5.06	-52.98
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004859718	0	34	-1.0	-51.06	300.35	4.33	-46.73
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004859719	0	38	-1.0	-51.37	322.97	3.30	-48.07
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004859720	0	37	-1.0	-49.57	318.11	5.05	-44.52
CCCC=CC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859721	0	40	-1.0	-53.90	338.83	5.69	-48.21
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004859722	0	36	-1.0	-46.78	309.00	4.30	-42.48
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C=CCOC	REAL250004859723	0	38	-1.0	-55.11	329.60	3.19	-51.92
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004859724	0	38	-1.0	-55.43	327.79	4.51	-50.92
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004859725	0	37	-1.0	-52.35	316.53	4.88	-47.47
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004859726	0	37	-1.0	-54.23	321.34	5.08	-49.15
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004859727	0	35	-1.0	-47.85	314.68	4.71	-43.14
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004859728	0	35	-1.0	-60.43	310.17	4.58	-55.85
C=C(C)CCC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859729	0	40	-1.0	-51.42	338.62	5.53	-45.89
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004859730	0	38	-1.0	-55.82	328.07	5.84	-49.98
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004859731	0	37	-1.0	-49.20	315.96	4.88	-44.32
CCC(F)C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859732	0	36	-1.0	-50.67	310.63	4.35	-46.32
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004859733	0	37	-1.0	-52.16	320.34	0.36	-51.80
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004859734	0	34	-1.0	-48.34	300.47	4.39	-43.95
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004859735	0	38	-1.0	-54.62	328.72	5.70	-48.92
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004859736	0	37	-1.0	-53.98	315.07	4.96	-49.02
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004859737	0	37	-1.0	-54.76	316.11	3.47	-51.29
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004859738	0	40	-1.0	-52.24	322.88	5.45	-46.79
C#CCOCC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859739	0	36	-1.0	-56.37	323.02	4.29	-52.08
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004859740	0	36	-1.0	-54.87	316.55	5.41	-49.46
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004859741	0	35	-1.0	-50.37	308.05	-0.04	-50.41
CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1NC(=O)C1CC1	REAL250004859742	0	32	-1.0	-48.54	286.32	1.12	-47.42
CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1NC(=O)C1CC1	REAL250004859743	0	35	-1.0	-48.72	306.63	1.94	-46.78
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004859744	0	34	-1.0	-54.85	298.44	3.60	-51.25
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CC1	REAL250004859745	0	34	-1.0	-51.72	288.73	4.09	-47.63
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004859746	0	39	-1.0	-49.76	316.43	4.64	-45.12
CCCCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859747	0	42	-1.0	-50.18	342.70	5.63	-44.55
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004859748	0	34	-1.0	-55.25	298.58	3.60	-51.65
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004859749	0	37	-1.0	-51.74	304.94	4.59	-47.15
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004859750	0	40	-1.0	-51.79	321.27	5.17	-46.62
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004859751	0	42	-1.0	-48.53	331.40	5.10	-43.43
CCOCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859752	0	37	-1.0	-52.88	312.78	3.52	-49.36
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859753	0	37	-1.0	-52.33	307.90	4.56	-47.77
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004859754	0	42	-1.0	-50.43	338.77	5.37	-45.06
COCCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859755	0	40	-1.0	-51.81	333.37	3.14	-48.67
CCOC(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859756	0	40	-1.0	-53.62	333.00	4.23	-49.39
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CC1C	REAL250004859757	0	37	-1.0	-52.43	310.28	4.75	-47.68
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859758	0	42	-1.0	-49.98	332.73	5.88	-44.10
CSCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859759	0	34	-1.0	-51.10	301.26	3.73	-47.37
CCC(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859760	0	39	-1.0	-50.87	316.87	4.60	-46.27
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004859761	0	39	-1.0	-51.18	318.64	4.51	-46.67
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)C	REAL250004859762	0	36	-1.0	-50.29	298.75	3.97	-46.32
CCCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859763	0	39	-1.0	-50.27	321.20	4.85	-45.42
CCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859764	0	36	-1.0	-50.00	299.70	4.07	-45.93
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004859765	0	37	-1.0	-50.64	309.14	4.84	-45.80
COC(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859766	0	37	-1.0	-53.01	310.91	3.32	-49.69
COC(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859767	0	37	-1.0	-53.01	310.91	3.32	-49.69
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004859768	0	40	-1.0	-53.20	333.06	4.26	-48.94
CCCOCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859769	0	40	-1.0	-52.74	334.28	4.32	-48.42
CCC(OC)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859770	0	40	-1.0	-51.89	332.48	4.09	-47.80
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859771	0	42	-1.0	-52.00	332.86	5.00	-47.00
COC(C)CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859772	0	40	-1.0	-52.12	331.01	3.85	-48.27
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859773	0	40	-1.0	-53.68	329.21	5.50	-48.18
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004859774	0	33	-1.0	-55.62	293.09	0.12	-55.50
COCC(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859775	0	40	-1.0	-48.57	331.58	3.06	-45.51
C=CCOCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859776	0	38	-1.0	-53.16	325.68	4.10	-49.06
C=CCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859777	0	37	-1.0	-49.85	312.51	4.63	-45.22
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004859778	0	40	-1.0	-50.31	331.32	5.64	-44.67
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004859779	0	42	-1.0	-50.22	332.77	5.13	-45.09
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859780	0	40	-1.0	-54.45	324.65	3.71	-50.74
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859781	0	42	-1.0	-51.19	338.37	5.36	-45.83
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004859782	0	38	-1.0	-51.13	313.74	5.08	-46.05
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004859783	0	40	-1.0	-51.01	326.11	5.37	-45.64
CCC=CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859784	0	37	-1.0	-52.69	312.88	4.68	-48.01
CCC1(C(=O)[N-]S(=O)(=O)CC2=C(C)C=CC=C2C)CC1	REAL250004859785	0	40	-1.0	-53.55	331.11	5.30	-48.25
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004859786	0	36	-1.0	-52.67	305.96	3.17	-49.50
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004859787	0	40	-1.0	-50.50	328.70	5.43	-45.07
CCOCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859788	0	40	-1.0	-48.27	333.73	3.34	-44.93
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004859789	0	40	-1.0	-52.77	323.75	5.09	-47.68
C=CCCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859790	0	40	-1.0	-50.16	334.01	5.41	-44.75
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004859791	0	38	-1.0	-54.41	316.24	5.21	-49.20
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004859792	0	38	-1.0	-54.17	317.38	5.30	-48.87
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859793	0	37	-1.0	-53.71	308.63	4.68	-49.03
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004859794	0	40	-1.0	-52.00	326.10	5.22	-46.78
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004859795	0	37	-1.0	-52.40	308.42	4.77	-47.63
CSC=CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859796	0	35	-1.0	-51.72	313.86	4.21	-47.51
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004859797	0	40	-1.0	-51.74	325.51	5.24	-46.50
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004859798	0	40	-1.0	-51.69	325.33	5.24	-46.45
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004859799	0	38	-1.0	-53.45	315.35	2.40	-51.05
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859800	0	37	-1.0	-48.17	316.88	0.98	-47.19
C#CCCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859801	0	38	-1.0	-51.75	326.98	5.37	-46.38
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004859802	0	40	-1.0	-50.24	329.14	5.31	-44.93
CCC(C)CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859803	0	42	-1.0	-49.99	334.66	5.30	-44.69
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004859804	0	37	-1.0	-52.43	310.28	4.76	-47.67
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004859805	0	37	-1.0	-52.40	310.28	4.76	-47.64
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004859806	0	37	-1.0	-50.25	311.54	4.61	-45.64
CCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859807	0	33	-1.0	-49.65	278.20	3.30	-46.35
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859808	0	40	-1.0	-54.06	329.61	5.37	-48.69
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859809	0	40	-1.0	-52.68	331.67	5.51	-47.17
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859810	0	40	-1.0	-52.09	329.37	5.33	-46.76
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859811	0	40	-1.0	-50.85	327.39	4.91	-45.94
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859812	0	40	-1.0	-51.69	326.04	5.47	-46.22
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004859813	0	37	-1.0	-53.64	320.56	4.59	-49.05
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004859814	0	40	-1.0	-51.05	330.70	5.51	-45.54
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004859815	0	38	-1.0	-52.89	321.36	5.54	-47.35
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004859816	0	37	-1.0	-47.73	314.63	4.85	-42.88
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004859817	0	34	-1.0	-49.78	295.39	4.15	-45.63
COC1(C(=O)[N-]S(=O)(=O)CC2=C(C)C=CC=C2C)CC1	REAL250004859818	0	38	-1.0	-50.48	318.98	3.31	-47.17
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004859819	0	37	-1.0	-55.07	312.79	5.15	-49.92
CCCC=CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859820	0	40	-1.0	-52.46	334.37	5.46	-47.00
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004859821	0	36	-1.0	-45.49	304.73	4.08	-41.41
COCC=CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859822	0	38	-1.0	-53.63	325.14	2.96	-50.67
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004859823	0	38	-1.0	-53.82	323.15	4.31	-49.51
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004859824	0	37	-1.0	-55.50	309.56	4.66	-50.84
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004859825	0	37	-1.0	-52.58	316.87	4.89	-47.69
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004859826	0	35	-1.0	-46.44	309.92	4.49	-41.95
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004859827	0	35	-1.0	-58.67	305.69	4.34	-54.33
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859828	0	40	-1.0	-50.04	334.16	5.30	-44.74
CC(C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C)=C1CC1	REAL250004859829	0	38	-1.0	-54.16	323.10	5.64	-48.52
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004859830	0	37	-1.0	-51.96	311.74	4.68	-47.28
CCC(F)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859831	0	36	-1.0	-49.17	306.17	4.12	-45.05
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004859832	0	37	-1.0	-51.01	315.89	0.13	-50.88
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004859833	0	34	-1.0	-47.01	295.52	4.18	-42.83
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004859834	0	38	-1.0	-53.12	323.95	5.49	-47.63
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004859835	0	37	-1.0	-52.43	310.28	4.76	-47.67
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859836	0	37	-1.0	-53.10	311.32	3.25	-49.85
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004859837	0	40	-1.0	-53.42	329.77	5.40	-48.02
C#CCOCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859838	0	36	-1.0	-54.91	318.56	4.06	-50.85
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=C(C)C=CC=C1C	REAL250004859839	0	36	-1.0	-53.35	311.76	5.20	-48.15
CC1=CC=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004859840	0	35	-1.0	-49.18	303.34	-0.00	-49.18
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC1	REAL250004859841	0	37	-1.0	-53.08	308.09	5.39	-47.69
CC(C)CC(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004859842	0	42	-1.0	-51.22	335.84	5.93	-45.29
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004859843	0	40	-1.0	-53.60	324.05	5.90	-47.70
CCOCC(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004859844	0	40	-1.0	-54.59	332.20	4.82	-49.77
CC(C)=CC(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004859845	0	40	-1.0	-53.67	327.31	5.85	-47.82
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004859846	0	40	-1.0	-53.88	329.56	6.06	-47.82
CCC(C)C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004859847	0	42	-1.0	-52.34	335.22	5.85	-46.49
CC(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004859848	0	33	-1.0	-50.99	277.26	3.82	-47.17
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004859849	0	42	-1.0	-52.53	336.89	5.76	-46.77
CC(C)C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004859850	0	39	-1.0	-51.64	318.30	5.26	-46.38
CCCCC(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004859851	0	42	-1.0	-51.75	340.58	6.16	-45.59
CCCC(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004859852	0	39	-1.0	-51.49	319.08	5.38	-46.11
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004859853	0	40	-1.0	-52.13	328.51	6.15	-45.98
COC(C)C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004859854	0	40	-1.0	-54.65	329.15	4.57	-50.08
COC(C)C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004859855	0	40	-1.0	-54.65	329.15	4.57	-50.08
C=CCCC(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004859856	0	40	-1.0	-51.33	331.93	5.93	-45.40
CCC=CC(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004859857	0	40	-1.0	-54.15	332.29	5.97	-48.18
CC=C(C)C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004859858	0	40	-1.0	-55.19	328.06	5.97	-49.22
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004859859	0	40	-1.0	-53.61	326.33	6.01	-47.60
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004859860	0	40	-1.0	-53.80	329.47	6.06	-47.74
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004859861	0	40	-1.0	-53.84	329.53	6.06	-47.78
CCC(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004859862	0	36	-1.0	-51.12	297.58	4.61	-46.51
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004859863	0	37	-1.0	-50.81	315.14	5.46	-45.35
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004859864	0	37	-1.0	-57.51	314.70	5.46	-52.05
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004859865	0	40	-1.0	-53.80	329.47	6.06	-47.74
CO[C@H](C)C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004859866	0	40	-1.0	-54.96	330.80	4.59	-50.37
N#CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004859867	0	28	-1.0	-45.18	281.71	2.61	-42.57
CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C#N	REAL250004859868	0	24	-1.0	-43.17	250.88	1.01	-42.16
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C#N	REAL250004859869	0	30	-1.0	-43.79	291.73	2.49	-41.30
CCCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C#N	REAL250004859870	0	30	-1.0	-43.57	292.67	2.59	-40.98
CCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C#N	REAL250004859871	0	27	-1.0	-43.39	271.19	1.83	-41.56
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004859872	0	35	-1.0	-49.75	303.34	-0.70	-50.45
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004859873	0	40	-1.0	-49.56	328.14	2.48	-47.08
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004859874	0	38	-1.0	-51.44	314.11	2.05	-49.39
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004859875	0	31	-1.0	-47.80	292.32	1.68	-46.12
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004859876	0	30	-1.0	-50.54	280.89	-0.17	-50.71
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004859877	0	31	-1.0	-48.95	298.53	1.31	-47.64
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004859878	0	28	-1.0	-53.18	270.16	-0.54	-53.72
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)SC=C1	REAL250004859879	0	31	-1.0	-51.36	294.00	1.21	-50.15
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)S1	REAL250004859880	0	31	-1.0	-52.47	300.72	1.27	-51.20
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004859881	0	32	-1.0	-52.87	300.87	0.89	-51.98
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004859882	0	31	-1.0	-57.22	290.47	1.68	-55.54
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004859883	0	31	-1.0	-53.42	287.76	1.56	-51.86
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004859884	0	33	-1.0	-48.37	288.34	0.54	-47.83
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004859885	0	37	-1.0	-50.08	310.45	1.76	-48.32
CCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859886	0	36	-1.0	-48.70	314.61	1.50	-47.20
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004859887	0	28	-1.0	-52.43	277.09	0.46	-51.97
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004859888	0	31	-1.0	-52.09	288.50	0.26	-51.83
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004859889	0	35	-1.0	-50.73	303.65	1.75	-48.98
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004859890	0	28	-1.0	-53.23	268.65	-0.51	-53.74
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004859891	0	31	-1.0	-50.09	275.00	0.50	-49.59
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004859892	0	34	-1.0	-49.88	292.65	1.10	-48.78
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004859893	0	34	-1.0	-52.39	301.95	2.27	-50.12
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004859894	0	40	-1.0	-49.15	333.98	2.59	-46.56
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004859895	0	31	-1.0	-51.20	294.17	1.63	-49.57
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004859896	0	28	-1.0	-51.67	277.11	0.53	-51.14
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004859897	0	36	-1.0	-47.29	303.31	1.06	-46.23
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004859898	0	34	-1.0	-52.93	305.87	-0.23	-53.16
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1	REAL250004859899	0	33	-1.0	-57.10	303.36	0.31	-56.79
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1	REAL250004859900	0	34	-1.0	-54.01	309.16	2.23	-51.78
CCOCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859901	0	31	-1.0	-51.17	284.69	-0.48	-51.65
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859902	0	31	-1.0	-50.74	279.55	0.47	-50.27
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004859903	0	36	-1.0	-48.83	310.68	1.23	-47.60
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004859904	0	31	-1.0	-52.39	290.32	-0.72	-53.11
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004859905	0	35	-1.0	-49.59	302.31	1.64	-47.95
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)=C(C)O1	REAL250004859906	0	34	-1.0	-52.54	308.56	1.13	-51.41
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004859907	0	29	-1.0	-51.67	294.00	0.23	-51.44
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004859908	0	32	-1.0	-53.29	289.99	1.45	-51.84
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859909	0	32	-1.0	-45.56	299.62	-3.73	-49.29
CSC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859910	0	31	-1.0	-50.70	291.63	0.18	-50.52
CCSCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859911	0	34	-1.0	-46.91	316.32	1.29	-45.62
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)O1	REAL250004859912	0	34	-1.0	-53.57	311.73	1.10	-52.47
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)=C1	REAL250004859913	0	34	-1.0	-47.35	312.26	-0.83	-48.18
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004859914	0	33	-1.0	-50.39	293.41	-1.40	-51.79
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004859915	0	33	-1.0	-47.28	304.23	0.85	-46.43
COCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859916	0	34	-1.0	-50.31	305.29	-1.00	-51.31
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859917	0	34	-1.0	-51.73	304.92	0.21	-51.52
CCOCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859918	0	37	-1.0	-50.30	327.14	-0.03	-50.33
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004859919	0	37	-1.0	-47.31	325.92	-0.05	-47.36
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859920	0	32	-1.0	-57.77	291.27	0.07	-57.70
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004859921	0	35	-1.0	-51.67	314.53	1.14	-50.53
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004859922	0	34	-1.0	-53.49	309.15	2.24	-51.25
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004859923	0	37	-1.0	-49.53	313.32	1.80	-47.73
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004859924	0	31	-1.0	-48.53	300.11	1.10	-47.43
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004859925	0	31	-1.0	-50.66	282.01	0.62	-50.04
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859926	0	36	-1.0	-48.51	301.97	1.58	-46.93
CCCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859927	0	39	-1.0	-48.50	336.11	2.28	-46.22
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859928	0	34	-1.0	-55.85	310.93	-2.52	-58.37
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004859929	0	35	-1.0	-54.60	306.20	0.24	-54.36
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859930	0	35	-1.0	-48.80	316.20	-0.15	-48.95
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004859931	0	32	-1.0	-44.98	294.11	0.22	-44.76
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859932	0	34	-1.0	-47.76	309.36	-2.32	-50.08
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)O1	REAL250004859933	0	31	-1.0	-53.80	292.09	0.28	-53.52
C=CCSCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859934	0	32	-1.0	-49.83	307.46	1.05	-48.78
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)OC=C1	REAL250004859935	0	31	-1.0	-53.40	286.23	0.18	-53.22
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)N1C	REAL250004859936	0	35	-1.0	-53.84	311.97	1.90	-51.94
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004859937	0	34	-1.0	-49.01	312.28	1.07	-47.94
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859938	0	33	-1.0	-48.28	307.02	0.34	-47.94
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004859939	0	34	-1.0	-48.82	312.53	0.13	-48.69
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859940	0	34	-1.0	-57.78	306.39	-0.82	-58.60
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004859941	0	34	-1.0	-50.19	312.92	1.12	-49.07
CSCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859942	0	28	-1.0	-49.77	273.18	-0.40	-50.17
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859943	0	33	-1.0	-49.19	288.79	0.47	-48.72
CSCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859944	0	31	-1.0	-46.83	294.85	0.41	-46.42
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004859945	0	33	-1.0	-49.54	290.55	0.36	-49.18
CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859946	0	33	-1.0	-48.74	293.11	0.71	-48.03
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004859947	0	31	-1.0	-49.10	281.03	0.71	-48.39
CCCSCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859948	0	34	-1.0	-49.67	316.15	1.29	-48.38
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C)C1CC1	REAL250004859949	0	35	-1.0	-50.91	307.05	1.91	-49.00
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004859950	0	35	-1.0	-52.40	305.53	1.78	-50.62
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859951	0	31	-1.0	-51.28	283.06	-0.75	-52.03
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)=C1	REAL250004859952	0	34	-1.0	-48.65	306.79	0.33	-48.32
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859953	0	37	-1.0	-52.11	321.39	0.87	-51.24
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859954	0	37	-1.0	-50.58	322.64	2.02	-48.56
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004859955	0	30	-1.0	-63.37	291.65	-3.79	-67.16
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859956	0	31	-1.0	-51.28	283.06	-0.75	-52.03
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004859957	0	37	-1.0	-48.56	316.17	2.03	-46.53
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004859958	0	34	-1.0	-51.48	304.97	0.25	-51.23
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859959	0	35	-1.0	-50.77	319.00	0.88	-49.89
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004859960	0	32	-1.0	-46.20	288.82	-3.21	-49.41
CCCOCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859961	0	34	-1.0	-51.11	306.19	0.32	-50.79
COCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859962	0	37	-1.0	-48.38	326.79	-0.21	-48.59
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859963	0	34	-1.0	-51.55	299.73	-0.06	-51.61
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004859964	0	31	-1.0	-47.68	286.69	-0.29	-47.97
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004859965	0	34	-1.0	-52.34	311.11	-0.01	-52.35
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859966	0	36	-1.0	-50.27	304.78	0.85	-49.42
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004859967	0	40	-1.0	-50.03	321.23	2.17	-47.86
COC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859968	0	34	-1.0	-50.58	302.93	-0.21	-50.79
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859969	0	39	-1.0	-48.40	328.07	1.96	-46.44
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004859970	0	35	-1.0	-48.04	301.46	-0.64	-48.68
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004859971	0	27	-1.0	-55.67	273.45	-1.64	-57.31
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859972	0	34	-1.0	-51.69	301.13	1.35	-50.34
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004859973	0	30	-1.0	-54.26	282.97	-3.21	-57.47
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004859974	0	37	-1.0	-51.06	310.67	1.60	-49.46
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004859975	0	27	-1.0	-54.35	264.99	-4.03	-58.38
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004859976	0	38	-1.0	-50.02	326.02	2.37	-47.65
COCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859977	0	34	-1.0	-47.07	303.50	-1.07	-48.14
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859978	0	32	-1.0	-51.36	297.60	0.09	-51.27
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859979	0	34	-1.0	-53.14	308.46	-0.11	-53.25
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)C=N1	REAL250004859980	0	34	-1.0	-52.38	311.84	0.15	-52.23
CCCCOCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859981	0	37	-1.0	-50.97	327.69	1.10	-49.87
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859982	0	34	-1.0	-47.07	313.26	0.97	-46.10
C=CCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859983	0	31	-1.0	-48.41	284.43	0.49	-47.92
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004859984	0	40	-1.0	-50.38	324.76	2.18	-48.20
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004859985	0	34	-1.0	-48.75	303.23	1.50	-47.25
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004859986	0	36	-1.0	-48.68	304.70	1.03	-47.65
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004859987	0	39	-1.0	-47.97	316.58	1.39	-46.58
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859988	0	34	-1.0	-52.43	296.57	-0.30	-52.73
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004859989	0	36	-1.0	-47.37	301.90	-0.47	-47.84
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859990	0	36	-1.0	-49.50	310.29	1.22	-48.28
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004859991	0	33	-1.0	-55.66	302.76	-1.77	-57.43
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004859992	0	39	-1.0	-49.05	326.85	1.62	-47.43
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004859993	0	32	-1.0	-49.46	285.66	0.95	-48.51
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)N=CO1	REAL250004859994	0	33	-1.0	-54.82	304.47	-2.43	-57.25
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004859995	0	35	-1.0	-49.02	302.65	-0.73	-49.75
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004859996	0	40	-1.0	-50.51	326.60	2.16	-48.35
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004859997	0	34	-1.0	-52.17	310.96	1.35	-50.82
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004859998	0	34	-1.0	-49.51	298.03	1.24	-48.27
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004859999	0	39	-1.0	-47.49	317.54	1.54	-45.95
CCC=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860000	0	31	-1.0	-50.94	284.79	0.53	-50.41
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004860001	0	33	-1.0	-50.09	297.17	0.51	-49.58
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004860002	0	40	-1.0	-50.27	330.27	2.38	-47.89
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CC1	REAL250004860003	0	34	-1.0	-51.59	301.21	1.18	-50.41
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860004	0	31	-1.0	-51.59	293.97	1.14	-50.45
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)O1	REAL250004860005	0	34	-1.0	-54.27	308.15	1.00	-53.27
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004860006	0	37	-1.0	-48.99	318.01	2.06	-46.93
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004860007	0	30	-1.0	-50.99	277.88	-0.96	-51.95
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004860008	0	30	-1.0	-43.96	289.75	0.33	-43.63
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004860009	0	34	-1.0	-49.00	298.78	1.35	-47.65
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004860010	0	34	-1.0	-49.93	310.43	0.95	-48.98
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004860011	0	33	-1.0	-55.88	297.80	0.38	-55.50
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CCC1	REAL250004860012	0	37	-1.0	-51.94	311.40	1.53	-50.41
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004860013	0	40	-1.0	-50.76	330.05	2.16	-48.60
CCOCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860014	0	34	-1.0	-47.03	305.64	-0.79	-47.82
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004860015	0	34	-1.0	-50.91	293.54	1.04	-49.87
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860016	0	34	-1.0	-48.65	305.93	1.28	-47.37
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004860017	0	38	-1.0	-51.49	323.12	2.47	-49.02
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004860018	0	31	-1.0	-44.79	290.10	0.62	-44.17
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CC1	REAL250004860019	0	37	-1.0	-52.04	322.67	1.94	-50.10
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004860020	0	32	-1.0	-52.49	286.32	1.10	-51.39
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004860021	0	32	-1.0	-58.16	295.09	1.11	-57.05
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004860022	0	32	-1.0	-52.45	287.45	1.21	-51.24
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004860023	0	35	-1.0	-52.55	304.82	-0.67	-53.22
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)COC1	REAL250004860024	0	35	-1.0	-50.99	302.58	-0.87	-51.86
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860025	0	37	-1.0	-49.54	321.28	-0.35	-49.89
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004860026	0	33	-1.0	-50.10	303.13	0.41	-49.69
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004860027	0	33	-1.0	-49.83	297.19	0.46	-49.37
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860028	0	37	-1.0	-50.42	312.47	1.85	-48.57
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860029	0	31	-1.0	-51.84	280.55	0.53	-51.31
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004860030	0	35	-1.0	-51.41	307.93	1.89	-49.52
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860031	0	39	-1.0	-49.15	320.71	1.71	-47.44
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004860032	0	30	-1.0	-46.05	289.13	-0.16	-46.21
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CCC1	REAL250004860033	0	40	-1.0	-52.55	335.90	2.34	-50.21
CCC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C)CC	REAL250004860034	0	37	-1.0	-50.27	319.89	1.97	-48.30
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1	REAL250004860035	0	33	-1.0	-50.91	304.16	0.42	-50.49
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004860036	0	40	-1.0	-49.33	333.87	2.42	-46.91
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004860037	0	38	-1.0	-51.74	323.60	2.46	-49.28
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004860038	0	37	-1.0	-51.88	313.26	1.74	-50.14
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004860039	0	32	-1.0	-45.38	291.12	0.82	-44.56
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004860040	0	33	-1.0	-52.95	305.52	0.36	-52.59
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004860040	1	33	-1.0	-54.58	306.14	-0.03	-54.61
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004860041	0	34	-1.0	-50.05	296.59	1.05	-49.00
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004860042	0	31	-1.0	-50.57	278.50	0.67	-49.90
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)=C1	REAL250004860043	0	34	-1.0	-54.72	311.69	0.89	-53.83
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860044	0	38	-1.0	-48.36	331.15	2.81	-45.55
CSC=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860045	0	29	-1.0	-50.00	285.77	0.08	-49.92
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CCCC1	REAL250004860046	0	40	-1.0	-49.72	323.98	2.92	-46.80
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004860047	0	38	-1.0	-49.62	327.29	3.24	-46.38
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004860048	0	34	-1.0	-50.10	297.24	1.16	-48.94
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004860049	0	33	-1.0	-56.34	305.02	0.30	-56.04
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)O1	REAL250004860050	0	34	-1.0	-52.10	312.80	1.11	-50.99
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860051	0	37	-1.0	-47.55	322.15	-0.44	-47.99
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004860052	0	31	-1.0	-51.00	290.88	0.29	-50.71
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860053	0	34	-1.0	-50.96	310.67	0.97	-49.99
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860054	0	34	-1.0	-50.75	307.59	1.01	-49.74
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004860055	0	35	-1.0	-52.92	302.55	0.59	-52.33
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CCC1	REAL250004860056	0	35	-1.0	-52.01	304.42	1.73	-50.28
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860057	0	37	-1.0	-51.75	325.73	1.06	-50.69
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004860058	0	34	-1.0	-50.12	297.24	1.16	-48.96
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004860059	0	38	-1.0	-52.22	316.70	2.02	-50.20
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004860060	0	32	-1.0	-46.57	285.54	-1.66	-48.23
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004860061	0	37	-1.0	-50.43	307.36	1.59	-48.84
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004860062	0	37	-1.0	-51.97	319.00	0.64	-51.33
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860063	0	35	-1.0	-48.79	320.39	2.01	-46.78
COCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CC1	REAL250004860064	0	35	-1.0	-53.63	309.36	0.42	-53.21
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004860065	0	30	-1.0	-50.31	282.84	-3.23	-53.54
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)O1	REAL250004860066	0	33	-1.0	-51.18	303.01	-2.45	-53.63
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C)=C1CCCC1	REAL250004860067	0	38	-1.0	-52.68	322.92	2.56	-50.12
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860068	0	33	-1.0	-47.87	311.43	-0.25	-48.12
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004860069	0	37	-1.0	-50.23	313.05	1.73	-48.50
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004860070	0	31	-1.0	-48.91	293.33	0.21	-48.70
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004860071	0	29	-1.0	-45.72	275.82	-0.38	-46.10
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860072	0	39	-1.0	-51.00	320.71	1.33	-49.67
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004860073	0	36	-1.0	-48.42	312.89	-0.10	-48.52
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004860074	0	33	-1.0	-51.27	294.83	-0.64	-51.91
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860075	0	35	-1.0	-51.17	320.72	2.19	-48.98
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004860076	0	35	-1.0	-47.32	301.79	-1.00	-48.32
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004860077	0	35	-1.0	-50.27	301.92	1.65	-48.62
COC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CCC1	REAL250004860078	0	35	-1.0	-49.96	303.69	-0.71	-50.67
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860079	0	31	-1.0	-47.26	288.78	-3.14	-50.40
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860080	0	38	-1.0	-50.28	341.89	2.80	-47.48
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004860081	0	40	-1.0	-50.24	332.50	2.25	-47.99
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860082	0	37	-1.0	-50.01	324.83	-0.22	-50.23
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860083	0	39	-1.0	-49.27	322.86	1.66	-47.61
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CCC1	REAL250004860084	0	38	-1.0	-49.56	322.68	2.96	-46.60
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860085	0	32	-1.0	-50.18	298.90	1.23	-48.95
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004860086	0	34	-1.0	-48.90	299.28	1.23	-47.67
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860087	0	36	-1.0	-48.51	306.57	1.20	-47.31
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004860088	0	40	-1.0	-50.74	325.66	2.04	-48.70
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004860089	0	31	-1.0	-50.70	280.19	0.67	-50.03
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004860090	0	33	-1.0	-53.35	305.18	0.56	-52.79
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)=CO1	REAL250004860091	0	31	-1.0	-53.20	292.38	0.28	-52.92
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004860092	0	31	-1.0	-56.55	287.36	-1.35	-57.90
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004860093	0	40	-1.0	-51.02	330.61	2.08	-48.94
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004860094	0	35	-1.0	-47.19	303.20	-0.70	-47.89
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004860095	0	33	-1.0	-46.87	292.60	0.57	-46.30
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860096	0	34	-1.0	-47.87	304.66	0.54	-47.33
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004860097	0	38	-1.0	-52.80	318.74	2.35	-50.45
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004860098	0	31	-1.0	-50.38	289.03	0.15	-50.23
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004860099	0	33	-1.0	-48.54	304.49	-1.05	-49.59
COC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C)C(C)C	REAL250004860100	0	37	-1.0	-51.15	313.15	0.87	-50.28
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004860101	0	40	-1.0	-51.26	327.46	2.09	-49.17
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004860102	0	34	-1.0	-49.33	297.40	1.11	-48.22
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)=CO1	REAL250004860103	0	33	-1.0	-54.14	308.48	-2.54	-56.68
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004860104	0	31	-1.0	-50.65	280.18	0.67	-49.98
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004860105	0	38	-1.0	-51.00	320.44	2.37	-48.63
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860106	0	35	-1.0	-57.64	316.32	0.63	-57.01
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004860107	0	40	-1.0	-49.89	334.19	2.39	-47.50
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004860108	0	29	-1.0	-50.71	278.57	-0.53	-51.24
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004860109	0	34	-1.0	-47.80	298.36	1.18	-46.62
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004860110	0	31	-1.0	-48.99	280.34	0.53	-48.46
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004860111	0	31	-1.0	-52.06	295.12	0.90	-51.16
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860112	0	39	-1.0	-49.43	331.79	2.01	-47.42
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004860113	0	30	-1.0	-44.04	279.87	-1.65	-45.69
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860114	0	37	-1.0	-51.81	312.67	0.44	-51.37
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004860115	0	27	-1.0	-52.04	274.18	-1.51	-53.55
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004860116	0	34	-1.0	-41.62	302.60	0.67	-40.95
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860117	0	37	-1.0	-52.97	315.10	0.35	-52.62
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)C=CO1	REAL250004860118	0	34	-1.0	-52.65	308.14	1.08	-51.57
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004860119	0	35	-1.0	-58.51	310.28	1.58	-56.93
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004860120	0	30	-1.0	-47.88	284.28	0.20	-47.68
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860121	0	34	-1.0	-52.01	301.52	1.23	-50.78
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004860122	0	33	-1.0	-51.72	295.41	-1.28	-53.00
COC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C)C1CC1	REAL250004860123	0	35	-1.0	-50.86	311.07	1.01	-49.85
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004860124	0	33	-1.0	-49.57	302.69	0.43	-49.14
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004860125	0	33	-1.0	-45.94	300.18	0.56	-45.38
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004860126	0	35	-1.0	-49.05	302.50	-0.74	-49.79
CSC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CC1	REAL250004860127	0	32	-1.0	-48.98	302.69	1.17	-47.81
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860128	0	39	-1.0	-48.82	328.91	1.89	-46.93
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004860129	0	37	-1.0	-50.45	317.14	1.56	-48.89
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)=CS1	REAL250004860130	0	31	-1.0	-53.04	300.77	1.22	-51.82
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)=C1C	REAL250004860131	0	34	-1.0	-53.67	307.57	0.85	-52.82
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004860132	0	28	-1.0	-49.44	274.44	-1.09	-50.53
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004860133	0	30	-1.0	-51.81	284.66	-2.36	-54.17
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860134	0	34	-1.0	-54.42	312.51	0.93	-53.49
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004860135	0	38	-1.0	-50.49	317.17	1.98	-48.51
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004860136	0	31	-1.0	-51.41	295.85	1.18	-50.23
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004860137	0	38	-1.0	-49.31	319.89	2.53	-46.78
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860138	0	34	-1.0	-50.88	303.40	1.39	-49.49
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004860139	0	28	-1.0	-48.41	273.63	0.10	-48.31
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004860140	0	40	-1.0	-51.29	327.34	2.10	-49.19
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004860141	0	28	-1.0	-47.94	286.33	0.00	-47.94
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004860142	0	40	-1.0	-50.93	342.31	2.75	-48.18
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860143	0	36	-1.0	-47.78	317.31	-0.12	-47.90
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004860144	0	39	-1.0	-48.76	332.18	2.00	-46.76
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004860145	0	27	-1.0	-54.10	272.72	-1.09	-55.19
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860146	0	40	-1.0	-51.51	327.56	2.26	-49.25
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860147	0	33	-1.0	-53.63	310.70	0.75	-52.88
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860148	0	34	-1.0	-50.61	301.14	1.24	-49.37
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004860149	0	36	-1.0	-51.76	319.79	-0.15	-51.91
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004860150	0	40	-1.0	-51.06	326.91	2.41	-48.65
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860151	0	34	-1.0	-49.17	299.31	0.76	-48.41
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004860152	0	32	-1.0	-49.97	303.39	1.36	-48.61
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004860153	0	35	-1.0	-51.11	314.30	2.20	-48.91
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)=N1	REAL250004860154	0	33	-1.0	-51.90	306.48	-1.52	-53.42
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860155	0	37	-1.0	-49.88	319.71	1.46	-48.42
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860156	0	34	-1.0	-50.10	297.94	1.39	-48.71
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004860157	0	33	-1.0	-54.16	298.23	0.61	-53.55
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860158	0	33	-1.0	-44.15	300.20	-0.85	-45.00
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004860159	0	31	-1.0	-52.39	292.48	0.45	-51.94
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004860160	0	32	-1.0	-56.54	298.05	0.80	-55.74
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)=C1	REAL250004860161	0	31	-1.0	-51.92	298.72	1.20	-50.72
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860162	0	37	-1.0	-51.60	321.23	0.70	-50.90
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004860163	0	31	-1.0	-59.97	291.59	-0.79	-60.76
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860164	0	37	-1.0	-50.74	323.09	2.21	-48.53
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004860165	0	27	-1.0	-50.04	272.07	-1.33	-51.37
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)=C(C)O1	REAL250004860166	0	33	-1.0	-54.72	303.15	-2.43	-57.15
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004860167	0	37	-1.0	-48.84	324.73	2.28	-46.56
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004860168	0	40	-1.0	-47.22	325.18	2.35	-44.87
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004860169	0	34	-1.0	-49.31	298.56	1.38	-47.93
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004860170	0	30	-1.0	-54.89	287.10	-2.26	-57.15
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004860171	0	31	-1.0	-51.57	285.05	1.11	-50.46
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860172	0	35	-1.0	-48.59	314.01	1.45	-47.14
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004860173	0	32	-1.0	-47.41	288.46	-1.48	-48.89
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004860174	0	34	-1.0	-48.86	307.79	1.32	-47.54
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004860175	0	37	-1.0	-50.72	312.25	1.66	-49.06
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004860176	0	40	-1.0	-48.61	325.98	2.30	-46.31
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004860177	0	37	-1.0	-53.88	335.47	2.01	-51.87
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004860178	0	38	-1.0	-52.16	322.50	2.42	-49.74
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004860179	0	32	-1.0	-55.01	298.44	-0.79	-55.80
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004860180	0	36	-1.0	-54.61	306.47	-0.36	-54.97
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004860181	0	37	-1.0	-49.73	316.98	1.82	-47.91
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860182	0	34	-1.0	-60.12	308.22	-0.06	-60.18
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)N(C)N=C1	REAL250004860183	0	34	-1.0	-48.14	303.23	0.44	-47.70
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004860184	0	30	-1.0	-45.05	287.72	0.35	-44.70
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004860185	0	36	-1.0	-50.76	307.07	1.95	-48.81
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004860186	0	38	-1.0	-49.97	317.58	2.40	-47.57
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004860187	0	32	-1.0	-51.13	291.25	1.46	-49.67
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004860188	0	31	-1.0	-49.30	291.24	0.81	-48.49
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004860189	0	32	-1.0	-50.78	295.58	1.25	-49.53
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004860190	0	40	-1.0	-49.65	326.60	2.31	-47.34
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004860191	0	31	-1.0	-54.49	285.03	0.73	-53.76
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860192	0	37	-1.0	-48.67	315.39	1.31	-47.36
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004860193	0	38	-1.0	-50.36	325.70	2.30	-48.06
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)=N1	REAL250004860194	0	34	-1.0	-60.18	311.08	0.11	-60.07
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004860195	0	28	-1.0	-48.66	265.46	0.04	-48.62
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004860196	0	38	-1.0	-51.23	329.03	2.43	-48.80
COC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CC1	REAL250004860197	0	32	-1.0	-49.03	289.14	-0.83	-49.86
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004860198	0	33	-1.0	-47.39	295.32	0.22	-47.17
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004860199	0	34	-1.0	-58.59	312.16	-0.07	-58.66
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004860200	0	34	-1.0	-53.17	298.63	1.42	-51.75
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)O1	REAL250004860201	0	32	-1.0	-50.61	301.33	-0.03	-50.64
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004860202	0	34	-1.0	-49.74	313.97	1.23	-48.51
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004860203	0	31	-1.0	-46.72	283.23	0.75	-45.97
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004860204	0	40	-1.0	-49.96	331.29	2.37	-47.59
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004860205	0	38	-1.0	-51.50	328.48	2.74	-48.76
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004860206	0	33	-1.0	-51.89	294.91	-0.80	-52.69
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860207	0	39	-1.0	-50.54	326.27	1.62	-48.92
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C)C(C)(C)C	REAL250004860208	0	40	-1.0	-51.10	334.13	2.13	-48.97
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004860209	0	35	-1.0	-50.51	301.56	1.81	-48.70
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004860210	0	38	-1.0	-50.48	317.54	2.32	-48.16
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)OC=C1	REAL250004860211	0	34	-1.0	-51.79	311.43	0.93	-50.86
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004860212	0	37	-1.0	-51.28	311.73	1.46	-49.82
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004860213	0	31	-1.0	-56.53	297.71	-0.18	-56.71
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860214	0	34	-1.0	-50.74	306.29	1.31	-49.43
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004860215	0	30	-1.0	-59.88	286.31	-0.21	-60.09
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860216	0	31	-1.0	-53.02	287.51	0.18	-52.84
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860217	0	35	-1.0	-49.68	313.57	-1.29	-50.97
COC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)C1	REAL250004860218	0	35	-1.0	-49.73	310.23	-0.57	-50.30
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004860219	0	30	-1.0	-44.34	276.47	-0.06	-44.40
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004860220	0	30	-1.0	-48.07	282.51	-4.23	-52.30
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860221	0	34	-1.0	-49.53	312.04	1.72	-47.81
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860221	1	35	0.0	-46.49	312.59	2.25	-44.24
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004860222	0	33	-1.0	-50.17	294.43	-0.62	-50.79
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004860223	0	35	-1.0	-50.09	302.68	1.83	-48.26
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004860224	0	35	-1.0	-50.74	306.96	1.85	-48.89
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860225	0	34	-1.0	-52.87	312.11	0.07	-52.80
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860226	0	30	-1.0	-46.88	282.40	-0.44	-47.32
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860227	0	33	-1.0	-47.23	303.89	0.29	-46.94
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004860228	0	31	-1.0	-50.79	286.60	0.48	-50.31
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004860229	0	38	-1.0	-52.69	317.87	2.32	-50.37
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860230	0	37	-1.0	-52.85	318.42	0.62	-52.23
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004860231	0	38	-1.0	-51.38	328.89	2.61	-48.77
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004860232	0	38	-1.0	-51.64	332.35	2.69	-48.95
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004860233	0	38	-1.0	-51.66	321.92	2.26	-49.40
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860234	0	37	-1.0	-47.16	321.83	0.90	-46.26
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004860235	0	29	-1.0	-54.92	278.61	-1.43	-56.35
COCC=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860236	0	32	-1.0	-51.82	297.06	-1.19	-53.01
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004860237	0	29	-1.0	-45.66	291.28	-0.03	-45.69
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860238	0	30	-1.0	-55.36	283.46	-0.64	-56.00
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004860239	0	38	-1.0	-51.54	329.73	2.65	-48.89
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004860240	0	29	-1.0	-53.24	279.59	-2.82	-56.06
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)O1	REAL250004860241	0	33	-1.0	-51.97	307.54	-2.25	-54.22
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)=C1	REAL250004860242	0	31	-1.0	-53.35	292.07	0.15	-53.20
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004860243	0	31	-1.0	-50.56	285.06	-0.44	-51.00
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860244	0	39	-1.0	-48.56	326.14	2.49	-46.07
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004860245	0	36	-1.0	-52.74	323.74	2.95	-49.79
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004860246	0	38	-1.0	-49.38	316.47	2.25	-47.13
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004860247	0	38	-1.0	-49.50	332.87	3.01	-46.49
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860248	0	37	-1.0	-46.89	311.97	1.45	-45.44
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004860249	0	32	-1.0	-51.99	293.22	0.34	-51.65
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004860250	0	35	-1.0	-53.24	304.94	0.43	-52.81
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CC1	REAL250004860251	0	38	-1.0	-49.41	324.66	2.15	-47.26
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004860252	0	38	-1.0	-50.42	317.13	2.75	-47.67
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004860253	0	35	-1.0	-50.59	304.80	2.15	-48.44
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004860254	0	38	-1.0	-50.56	322.46	2.10	-48.46
C#CCSCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860255	0	30	-1.0	-51.06	300.42	1.02	-50.04
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004860256	0	29	-1.0	-59.50	277.39	-1.10	-60.60
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004860257	0	34	-1.0	-49.03	297.07	0.75	-48.28
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004860258	0	30	-1.0	-48.40	285.11	-0.44	-48.84
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004860259	0	32	-1.0	-47.35	301.06	-0.68	-48.03
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004860260	0	35	-1.0	-52.49	304.25	1.77	-50.72
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004860261	0	38	-1.0	-49.67	320.36	2.39	-47.28
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004860262	0	35	-1.0	-49.83	305.57	1.45	-48.38
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CC1	REAL250004860263	0	40	-1.0	-52.40	343.96	2.76	-49.64
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)=NO1	REAL250004860264	0	33	-1.0	-56.61	306.29	0.35	-56.26
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)=C1	REAL250004860265	0	33	-1.0	-50.39	307.06	0.34	-50.05
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860266	0	37	-1.0	-47.87	321.66	1.77	-46.10
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004860267	0	28	-1.0	-47.48	274.77	-0.38	-47.86
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004860268	0	35	-1.0	-49.85	303.27	1.52	-48.33
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004860269	0	33	-1.0	-61.55	306.16	-1.29	-62.84
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004860270	0	32	-1.0	-41.52	294.57	-1.15	-42.67
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860271	0	34	-1.0	-50.43	309.73	-2.52	-52.95
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004860272	0	36	-1.0	-50.72	310.28	0.05	-50.67
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004860273	0	40	-1.0	-49.00	343.25	2.65	-46.35
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004860274	0	38	-1.0	-50.35	312.82	2.23	-48.12
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004860275	0	36	-1.0	-51.21	310.68	0.07	-51.14
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004860276	0	37	-1.0	-48.92	319.58	1.85	-47.07
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004860277	0	31	-1.0	-53.93	280.78	0.54	-53.39
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860278	0	33	-1.0	-49.38	305.11	0.18	-49.20
COC1(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CC1	REAL250004860279	0	35	-1.0	-52.48	310.18	0.92	-51.56
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004860280	0	31	-1.0	-52.83	286.80	0.80	-52.03
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004860281	0	33	-1.0	-44.66	295.55	0.45	-44.21
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004860282	0	33	-1.0	-52.29	296.19	0.43	-51.86
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004860283	0	34	-1.0	-51.60	302.80	1.37	-50.23
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860284	0	37	-1.0	-48.80	327.54	1.94	-46.86
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004860285	0	29	-1.0	-45.54	279.79	0.41	-45.13
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004860286	0	32	-1.0	-50.75	300.72	0.34	-50.41
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004860287	0	29	-1.0	-57.44	275.77	0.29	-57.15
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860288	0	34	-1.0	-48.38	306.04	1.16	-47.22
CCC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C)C(C)C	REAL250004860289	0	39	-1.0	-48.34	318.02	2.15	-46.19
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C)C(C)C	REAL250004860290	0	37	-1.0	-50.78	317.69	1.72	-49.06
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004860291	0	33	-1.0	-48.00	304.68	0.39	-47.61
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004860292	0	36	-1.0	-53.64	302.08	1.18	-52.46
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C)=C1CC1	REAL250004860293	0	32	-1.0	-52.36	295.00	1.49	-50.87
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)OC=N1	REAL250004860294	0	33	-1.0	-50.78	304.33	-2.49	-53.27
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004860295	0	40	-1.0	-51.20	330.62	1.92	-49.28
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004860296	0	31	-1.0	-47.41	283.46	0.54	-46.87
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860297	0	30	-1.0	-47.73	278.08	-0.02	-47.75
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004860298	0	37	-1.0	-51.44	309.01	1.47	-49.97
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860299	0	35	-1.0	-58.23	313.04	0.84	-57.39
C#CC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CCCC1	REAL250004860300	0	36	-1.0	-51.77	316.48	2.01	-49.76
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004860301	0	35	-1.0	-47.70	310.06	1.11	-46.59
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004860302	0	34	-1.0	-50.32	310.40	-0.34	-50.66
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004860303	0	33	-1.0	-50.60	294.78	-0.16	-50.76
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860304	0	35	-1.0	-53.31	307.43	2.31	-51.00
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004860305	0	31	-1.0	-50.04	287.80	-4.00	-54.04
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004860306	0	28	-1.0	-54.10	266.84	0.01	-54.09
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004860307	0	29	-1.0	-50.25	278.61	-1.63	-51.88
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860308	0	37	-1.0	-48.86	323.82	1.94	-46.92
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004860309	0	36	-1.0	-54.04	312.98	0.73	-53.31
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004860310	0	32	-1.0	-51.16	295.68	1.35	-49.81
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004860311	0	34	-1.0	-47.84	309.67	1.52	-46.32
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004860312	0	30	-1.0	-48.26	280.71	-4.20	-52.46
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004860313	0	30	-1.0	-48.26	280.64	-4.19	-52.45
CCC(CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C)C1CC1	REAL250004860314	0	40	-1.0	-49.08	337.89	2.66	-46.42
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860315	0	35	-1.0	-52.08	311.47	2.06	-50.02
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004860316	0	35	-1.0	-47.13	314.18	0.03	-47.10
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004860317	0	33	-1.0	-47.73	306.28	-2.62	-50.35
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004860318	0	34	-1.0	-47.62	298.10	1.06	-46.56
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004860319	0	40	-1.0	-51.46	331.65	2.23	-49.23
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860320	0	34	-1.0	-51.03	313.20	1.06	-49.97
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)C1	REAL250004860321	0	40	-1.0	-50.44	334.27	2.18	-48.26
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004860322	0	33	-1.0	-46.79	299.30	0.76	-46.03
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004860323	0	31	-1.0	-50.70	280.19	0.67	-50.03
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)=N1	REAL250004860324	0	33	-1.0	-62.67	306.07	0.73	-61.94
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004860325	0	36	-1.0	-47.83	316.79	1.25	-46.58
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860326	0	31	-1.0	-47.04	301.45	1.02	-46.02
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004860327	0	40	-1.0	-49.77	332.43	2.47	-47.30
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004860328	0	40	-1.0	-49.02	339.51	2.84	-46.18
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860329	0	40	-1.0	-47.19	332.47	2.16	-45.03
CCC(CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C)OC	REAL250004860330	0	37	-1.0	-50.14	318.82	0.44	-49.70
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004860331	0	36	-1.0	-44.82	316.18	0.56	-44.26
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004860332	0	37	-1.0	-51.10	320.65	1.98	-49.12
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004860333	0	36	-1.0	-48.72	314.28	-0.37	-49.09
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004860334	0	33	-1.0	-52.96	292.40	-0.84	-53.80
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004860335	0	35	-1.0	-49.60	302.19	1.64	-47.96
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004860336	0	33	-1.0	-49.63	298.92	0.36	-49.27
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004860337	0	40	-1.0	-50.51	338.66	2.41	-48.10
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004860338	0	32	-1.0	-48.24	299.77	0.16	-48.08
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004860339	0	34	-1.0	-42.88	307.59	0.56	-42.32
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004860340	0	36	-1.0	-52.93	314.19	-0.32	-53.25
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004860341	0	34	-1.0	-50.22	301.27	1.14	-49.08
CCSCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860342	0	31	-1.0	-49.99	294.65	0.49	-49.50
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004860343	0	35	-1.0	-53.47	305.68	0.60	-52.87
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004860344	0	36	-1.0	-53.96	308.60	-0.29	-54.25
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004860345	0	35	-1.0	-47.18	314.16	1.41	-45.77
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004860346	0	38	-1.0	-49.66	320.15	2.40	-47.26
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004860347	0	38	-1.0	-49.68	322.88	2.26	-47.42
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004860348	0	35	-1.0	-50.37	302.06	1.91	-48.46
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004860349	0	36	-1.0	-52.65	320.29	0.03	-52.62
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860350	0	35	-1.0	-51.19	319.97	1.98	-49.21
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004860351	0	35	-1.0	-49.54	306.16	1.69	-47.85
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004860352	0	36	-1.0	-49.76	321.21	1.63	-48.13
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004860353	0	31	-1.0	-50.21	287.18	-1.14	-51.35
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004860354	0	32	-1.0	-50.97	300.98	-1.42	-52.39
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004860355	0	33	-1.0	-50.41	304.52	-1.53	-51.94
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004860356	0	32	-1.0	-53.31	295.70	1.24	-52.07
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004860357	0	29	-1.0	-52.42	285.63	-1.08	-53.50
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)N=N1	REAL250004860358	0	32	-1.0	-51.22	302.43	-1.81	-53.03
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004860359	0	38	-1.0	-49.68	323.66	2.56	-47.12
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004860360	0	33	-1.0	-50.93	294.81	-0.63	-51.56
C=CC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CCC1	REAL250004860361	0	35	-1.0	-51.83	303.37	1.79	-50.04
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004860362	0	36	-1.0	-49.12	308.36	-0.40	-49.52
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004860363	0	35	-1.0	-52.14	306.88	1.79	-50.35
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004860364	0	29	-1.0	-49.52	276.86	-0.35	-49.87
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004860365	0	31	-1.0	-51.33	281.23	-0.70	-52.03
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004860366	0	35	-1.0	-51.19	297.21	1.65	-49.54
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004860367	0	33	-1.0	-56.73	303.25	0.37	-56.36
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)=NN1C	REAL250004860368	0	34	-1.0	-60.47	309.11	-0.27	-60.74
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN(C)N=C3C)C[C@@H]12	REAL250004860369	0	36	-1.0	-55.72	320.63	0.17	-55.55
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004860370	0	38	-1.0	-49.73	330.40	2.62	-47.11
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004860371	0	28	-1.0	-49.00	272.13	0.15	-48.85
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004860372	0	28	-1.0	-49.01	270.29	0.20	-48.81
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004860373	0	35	-1.0	-52.65	308.24	1.83	-50.82
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004860374	0	31	-1.0	-55.34	286.59	0.48	-54.86
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004860375	0	34	-1.0	-48.16	300.95	1.23	-46.93
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004860376	0	33	-1.0	-48.80	292.53	-0.99	-49.79
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004860377	0	34	-1.0	-49.55	291.49	1.13	-48.42
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004860378	0	35	-1.0	-51.76	300.56	-0.87	-52.63
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004860379	0	31	-1.0	-48.60	285.77	0.97	-47.63
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004860380	0	31	-1.0	-43.09	297.12	-0.26	-43.35
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004860381	0	37	-1.0	-50.35	326.14	1.24	-49.11
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004860382	0	36	-1.0	-51.02	314.78	0.95	-50.07
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004860383	0	38	-1.0	-50.18	318.56	2.12	-48.06
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004860384	0	38	-1.0	-52.39	320.93	2.47	-49.92
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004860385	0	36	-1.0	-48.78	315.63	1.26	-47.52
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CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860725	0	34	-1.0	-61.05	309.12	-2.62	-63.67
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CC1CCCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004860728	0	34	-1.0	-52.73	283.00	0.42	-52.31
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CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860732	0	39	-1.0	-50.85	320.05	1.53	-49.32
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CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C(C)(C)C	REAL250004860737	0	33	-1.0	-50.30	272.99	-0.33	-50.63
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860738	0	37	-1.0	-51.92	309.05	1.32	-50.60
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860739	0	40	-1.0	-51.29	325.32	2.58	-48.71
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CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860742	0	35	-1.0	-54.22	302.80	0.40	-53.82
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CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860748	0	33	-1.0	-51.01	283.25	-0.10	-51.11
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CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004860750	0	34	-1.0	-53.03	304.87	1.61	-51.42
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CSC=C1	REAL250004860751	0	28	-1.0	-51.06	274.54	-0.02	-51.08
CCOC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=CC=N1	REAL250004860752	0	31	-1.0	-52.12	293.37	-2.52	-54.64
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)N=CO1	REAL250004860753	0	27	-1.0	-57.20	260.89	-4.15	-61.35
CCCCSCCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860754	0	34	-1.0	-48.55	315.72	1.14	-47.41
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CC1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004860759	0	34	-1.0	-52.72	283.00	0.43	-52.29
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CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CC=CO1	REAL250004860762	0	28	-1.0	-54.05	267.37	-0.38	-54.43
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004860763	0	28	-1.0	-52.31	271.97	0.57	-51.74
CC1CCC(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2)O1	REAL250004860764	0	35	-1.0	-52.76	305.70	-0.69	-53.45
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860765	0	33	-1.0	-49.56	273.94	-0.19	-49.75
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860766	0	39	-1.0	-51.14	331.18	1.84	-49.30
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CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=NC=CN2)O1	REAL250004860768	0	31	-1.0	-55.38	289.27	0.45	-54.93
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CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860771	0	27	-1.0	-52.28	255.36	-1.26	-53.54
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860772	0	39	-1.0	-50.29	327.46	1.80	-48.49
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCCC1	REAL250004860773	0	34	-1.0	-52.27	288.50	0.61	-51.66
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C(F)=C1	REAL250004860774	0	28	-1.0	-58.87	270.11	0.59	-58.28
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860775	0	25	-1.0	-53.89	252.21	-0.62	-54.51
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CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CN(C)N=C1	REAL250004860784	0	31	-1.0	-55.85	288.27	-1.24	-57.09
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860785	0	39	-1.0	-52.33	325.67	1.45	-50.88
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CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860787	0	36	-1.0	-51.70	294.98	0.47	-51.23
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CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC1	REAL250004860790	0	31	-1.0	-53.84	270.26	-0.26	-54.10
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1(C)C	REAL250004860791	0	34	-1.0	-53.40	289.06	0.56	-52.84
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CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004860794	0	34	-1.0	-50.63	305.32	-0.15	-50.78
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COC1=CSC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004860796	0	26	-1.0	-53.19	265.84	-1.90	-55.09
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860797	0	39	-1.0	-50.44	331.58	1.84	-48.60
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2)O1	REAL250004860798	0	31	-1.0	-51.21	290.60	0.17	-51.04
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=N1	REAL250004860799	0	28	-1.0	-56.37	272.18	-3.55	-59.92
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CCCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004860803	0	31	-1.0	-54.29	280.92	0.18	-54.11
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860804	0	36	-1.0	-54.15	293.05	0.09	-54.06
COCCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC1	REAL250004860805	0	35	-1.0	-54.17	304.14	-1.21	-55.38
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004860806	0	26	-1.0	-60.24	253.33	-0.66	-60.90
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COC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=CC=C1F	REAL250004860808	0	29	-1.0	-50.01	279.85	-0.79	-50.80
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004860809	0	28	-1.0	-52.27	282.29	1.01	-51.26
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCO1	REAL250004860810	0	29	-1.0	-54.69	261.23	-2.39	-57.08
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)COC1	REAL250004860811	0	29	-1.0	-53.58	261.73	-2.64	-56.22
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC1	REAL250004860812	0	40	-1.0	-53.04	315.96	1.92	-51.12
COCC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860813	0	31	-1.0	-51.66	277.68	-2.07	-53.73
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860814	0	31	-1.0	-50.64	284.80	-0.41	-51.05
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CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004860816	0	37	-1.0	-52.34	302.67	0.87	-51.47
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860817	0	31	-1.0	-54.61	278.41	1.25	-53.36
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CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2)=N1	REAL250004860819	0	29	-1.0	-48.39	279.51	-3.17	-51.56
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860820	0	27	-1.0	-52.04	255.44	-1.30	-53.34
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)O1	REAL250004860821	0	28	-1.0	-50.59	283.54	-1.45	-52.04
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860822	0	31	-1.0	-52.53	270.71	0.09	-52.44
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CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=N1	REAL250004860824	0	33	-1.0	-59.77	300.12	-0.23	-60.00
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860825	0	33	-1.0	-51.26	277.09	-0.01	-51.27
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CCCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC1	REAL250004860827	0	34	-1.0	-54.51	291.96	0.49	-54.02
CCC(=CC(=O)[N-]S(=O)(=O)C1=NC=CN1)CC	REAL250004860828	0	31	-1.0	-52.62	276.29	0.24	-52.38
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004860829	0	27	-1.0	-52.86	260.58	-1.30	-54.16
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=CC=C1Cl	REAL250004860830	0	28	-1.0	-50.55	279.57	0.94	-49.61
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004860831	0	34	-1.0	-51.54	290.79	0.72	-50.82
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004860832	0	32	-1.0	-53.83	281.84	0.69	-53.14
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004860833	0	31	-1.0	-53.86	270.76	-0.10	-53.96
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O=C(CC1CCSCC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860836	0	32	-1.0	-49.64	286.24	0.39	-49.25
CCOC(CC(=O)[N-]S(=O)(=O)C1=NC=CN1)C(C)C	REAL250004860837	0	37	-1.0	-52.66	313.59	0.26	-52.40
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CCCC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C(C)C	REAL250004860852	0	36	-1.0	-50.99	299.10	1.36	-49.63
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CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860856	0	31	-1.0	-59.38	291.03	-1.28	-60.66
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CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=N1	REAL250004860858	0	31	-1.0	-49.91	293.11	-2.51	-52.42
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004860859	0	40	-1.0	-51.71	324.60	1.71	-50.00
CN(CC(=O)[N-]S(=O)(=O)C1=NC=CN1)C(=O)C1CC1	REAL250004860860	0	32	-1.0	-61.02	295.13	-0.97	-61.99
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CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCOCC1	REAL250004860866	0	35	-1.0	-50.85	293.92	-1.23	-52.08
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CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004860869	0	31	-1.0	-50.80	291.45	0.08	-50.72
CSC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860870	0	28	-1.0	-53.46	267.09	-0.75	-54.21
COCCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004860871	0	32	-1.0	-53.50	293.10	-1.53	-55.03
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)N=N1	REAL250004860872	0	30	-1.0	-56.21	286.58	-2.36	-58.57
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CCC(SC)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860874	0	28	-1.0	-54.38	267.84	-0.89	-55.27
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CCCC(CCC)CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860911	0	39	-1.0	-51.51	320.05	1.52	-49.99
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CCCC(=CC(=O)[N-]S(=O)(=O)C1=NC=CN1)CCC	REAL250004860913	0	37	-1.0	-52.86	319.29	1.79	-51.07
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860914	0	33	-1.0	-49.86	282.53	-0.50	-50.36
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CSC(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860916	0	31	-1.0	-52.42	289.00	-0.01	-52.43
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COCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004860919	0	29	-1.0	-55.85	267.60	-1.34	-57.19
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CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=NN1C(C)C	REAL250004860926	0	34	-1.0	-55.28	306.52	-0.44	-55.72
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860927	0	21	-1.0	-45.35	238.35	-1.40	-46.75
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CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860930	0	33	-1.0	-57.31	300.47	0.53	-56.78
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1F	REAL250004860931	0	29	-1.0	-61.95	278.00	-0.78	-62.73
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004860932	0	37	-1.0	-52.85	302.67	0.87	-51.98
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COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860935	0	29	-1.0	-47.54	276.59	-4.57	-52.11
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)=C1CCCC1	REAL250004860936	0	32	-1.0	-55.46	279.02	0.79	-54.67
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C#CCOCCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004860939	0	27	-1.0	-49.93	267.84	-1.97	-51.90
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CC1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004860944	0	31	-1.0	-52.37	270.20	-0.05	-52.42
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CCC(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861108	0	33	-1.0	-50.78	285.32	0.16	-50.62
CCOC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC1	REAL250004861109	0	35	-1.0	-53.40	297.97	-0.79	-54.19
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CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861116	0	39	-1.0	-50.44	326.25	1.46	-48.98
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CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004861118	0	31	-1.0	-52.47	268.22	-0.34	-52.81
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CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)N=N1	REAL250004861155	0	29	-1.0	-54.82	287.46	-3.06	-57.88
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861156	0	34	-1.0	-52.88	300.57	0.99	-51.89
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CC1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1C	REAL250004861158	0	37	-1.0	-52.33	299.69	0.83	-51.50
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861159	0	30	-1.0	-52.65	274.00	-1.95	-54.60
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861160	0	33	-1.0	-50.83	288.58	0.28	-50.55
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861161	0	37	-1.0	-53.59	313.17	1.39	-52.20
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CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861166	0	34	-1.0	-53.72	285.80	0.50	-53.22
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CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861187	0	27	-1.0	-46.15	259.92	-2.56	-48.71
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=N1	REAL250004861188	0	30	-1.0	-54.63	283.31	-2.71	-57.34
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CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)N=C1	REAL250004861224	0	33	-1.0	-57.57	300.39	-0.19	-57.76
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)N=N1	REAL250004861225	0	24	-1.0	-56.97	243.52	-3.99	-60.96
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861226	0	34	-1.0	-51.47	304.34	1.69	-49.78
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861227	0	27	-1.0	-49.94	271.98	-1.46	-51.40
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COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)N1	REAL250004861230	0	29	-1.0	-49.27	287.71	-2.02	-51.29
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861231	0	25	-1.0	-53.64	243.29	-0.65	-54.29
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C(C2CC2)=N1	REAL250004861232	0	32	-1.0	-56.89	298.21	-0.31	-57.20
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)O1	REAL250004861233	0	33	-1.0	-52.67	304.23	-2.68	-55.35
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C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861235	0	29	-1.0	-50.46	270.41	-0.28	-50.74
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861236	0	34	-1.0	-54.06	294.85	-1.80	-55.86
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861237	0	31	-1.0	-59.28	289.89	-2.05	-61.33
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CCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=CN1C	REAL250004861240	0	32	-1.0	-61.66	290.00	0.53	-61.13
CC(C)(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC1	REAL250004861241	0	31	-1.0	-52.92	270.49	-0.10	-53.02
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CC1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC1	REAL250004861244	0	34	-1.0	-50.63	284.22	0.53	-50.10
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CCOC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004861248	0	32	-1.0	-50.30	288.13	-1.35	-51.65
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CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=N1	REAL250004861250	0	32	-1.0	-54.88	298.90	-0.40	-55.28
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004861251	0	31	-1.0	-53.08	289.33	-0.00	-53.08
O=C(CC1CCC(=O)NC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861252	0	32	-1.0	-51.34	283.38	-3.28	-54.62
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O=C(COCC1CCCC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861254	0	35	-1.0	-53.52	306.47	0.53	-52.99
O=C(CC1CC2CCC1O2)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861255	0	33	-1.0	-51.93	285.11	-1.35	-53.28
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CC1(C)CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004861257	0	35	-1.0	-54.53	295.87	0.99	-53.54
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004861258	0	32	-1.0	-54.37	280.74	0.67	-53.70
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)N=N1	REAL250004861259	0	26	-1.0	-57.29	256.68	-2.55	-59.84
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004861260	0	30	-1.0	-56.62	264.66	-2.11	-58.73
CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861261	0	34	-1.0	-53.91	307.68	-0.57	-54.48
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861262	0	36	-1.0	-50.41	310.09	1.06	-49.35
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCCO1	REAL250004861263	0	32	-1.0	-52.38	274.18	-1.64	-54.02
COCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC1	REAL250004861264	0	35	-1.0	-56.11	300.69	-0.63	-56.74
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CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCC1	REAL250004861266	0	31	-1.0	-51.88	273.37	0.09	-51.79
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=NC=C1C#N	REAL250004861267	0	28	-1.0	-50.94	280.24	-1.16	-52.10
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861268	0	30	-1.0	-49.54	272.10	0.22	-49.32
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861269	0	34	-1.0	-54.34	292.21	-0.43	-54.77
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004861270	0	37	-1.0	-53.70	306.53	0.95	-52.75
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861271	0	28	-1.0	-62.33	266.46	-1.83	-64.16
CC(CC(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CN(C)N=C1	REAL250004861272	0	34	-1.0	-52.68	306.88	-0.46	-53.14
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CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861275	0	39	-1.0	-51.01	321.21	2.05	-48.96
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861276	0	36	-1.0	-52.30	301.37	0.73	-51.57
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC(=O)CC1	REAL250004861277	0	33	-1.0	-47.99	284.55	-0.58	-48.57
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CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)N(C)N=C1	REAL250004861279	0	28	-1.0	-50.27	261.48	-1.32	-51.59
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861280	0	34	-1.0	-50.05	291.32	-1.46	-51.51
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CC1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1(F)Cl	REAL250004861315	0	28	-1.0	-45.35	276.98	-0.02	-45.37
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CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861347	0	34	-1.0	-59.89	302.62	-2.80	-62.69
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CSCC1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004861349	0	32	-1.0	-51.62	299.57	0.61	-51.01
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CC(C)(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861354	0	30	-1.0	-46.52	274.70	-0.49	-47.01
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CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861356	0	33	-1.0	-53.82	282.65	-0.88	-54.70
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COC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCOC1	REAL250004861369	0	33	-1.0	-51.57	292.46	-1.98	-53.55
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CC1=C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)OC=C1	REAL250004861373	0	28	-1.0	-53.96	267.83	-0.80	-54.76
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CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861380	0	31	-1.0	-51.20	285.57	-0.16	-51.36
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CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004861387	0	28	-1.0	-50.01	269.20	-0.39	-50.40
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CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004861390	0	35	-1.0	-52.01	307.90	-0.71	-52.72
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CC12CC(CC(=O)[N-]S(=O)(=O)C3=NC=CN3)(C1)CO2	REAL250004861981	0	33	-1.0	-53.20	289.14	-1.36	-54.56
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CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004861999	0	40	-1.0	-51.88	309.26	1.27	-50.61
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004862000	0	40	-1.0	-53.76	318.07	1.55	-52.21
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004862001	0	27	-1.0	-55.54	264.81	-3.87	-59.41
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004862002	0	28	-1.0	-50.95	270.52	-0.23	-51.18
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004862003	0	32	-1.0	-48.30	283.88	-3.54	-51.84
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004862004	0	34	-1.0	-52.29	292.90	0.51	-51.78
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004862005	0	29	-1.0	-54.01	258.80	-2.64	-56.65
CC1(C)CC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CO1	REAL250004862006	0	35	-1.0	-51.63	302.29	-1.00	-52.63
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COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004862008	0	30	-1.0	-49.71	283.94	-2.20	-51.91
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CC1CCCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004862010	0	37	-1.0	-51.73	299.21	1.02	-50.71
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CC1=NNC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1Cl	REAL250004862014	0	25	-1.0	-47.97	262.12	-2.78	-50.75
N#CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC(=O)C1	REAL250004862015	0	25	-1.0	-45.46	255.37	-2.03	-47.49
CC12CC(C(=O)[N-]S(=O)(=O)C3=NC=CN3)(C1)CCO2	REAL250004862016	0	33	-1.0	-51.46	285.09	-1.44	-52.90
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004862017	0	31	-1.0	-52.33	282.54	-0.49	-52.82
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CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=CCCC1	REAL250004862021	0	32	-1.0	-52.39	276.80	0.35	-52.04
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CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCS1	REAL250004862023	0	32	-1.0	-49.29	280.49	0.57	-48.72
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COC12CCC(C(=O)[N-]S(=O)(=O)C3=NC=CN3)(CC1)C2	REAL250004862026	0	36	-1.0	-53.57	306.34	-0.95	-54.52
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004862027	0	30	-1.0	-51.01	272.03	-0.47	-51.48
COC1CC(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004862028	0	35	-1.0	-52.58	309.72	-0.76	-53.34
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=NO1	REAL250004862029	0	30	-1.0	-57.12	281.66	-0.80	-57.92
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COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004862034	0	32	-1.0	-54.52	285.82	-4.06	-58.58
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=CS1	REAL250004862035	0	28	-1.0	-54.08	273.72	0.24	-53.84
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004862036	0	34	0.0	-58.36	291.85	-0.10	-58.46
CCCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)N=N1	REAL250004862037	0	33	-1.0	-56.07	308.09	-1.58	-57.65
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=NN1C	REAL250004862038	0	34	-1.0	-61.87	310.88	-0.51	-62.38
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004862039	0	34	-1.0	-50.25	307.96	0.09	-50.16
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=NO1	REAL250004862040	0	33	-1.0	-55.74	303.32	-0.15	-55.89
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CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004862043	0	30	-1.0	-51.90	270.18	-0.71	-52.61
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CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004862046	0	32	-1.0	-49.09	285.06	-3.72	-52.81
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CC1CC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)C(C)O1	REAL250004862048	0	35	-1.0	-50.33	303.40	-0.97	-51.30
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=COC(Cl)=C1	REAL250004862049	0	22	-1.0	-49.85	243.95	-1.65	-51.50
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)SC(F)=C1	REAL250004862050	0	25	-1.0	-48.39	258.65	-0.43	-48.82
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)[C@@H]1C(F)F	REAL250004862051	0	31	-1.0	-49.98	282.16	0.18	-49.80
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COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C(C)=N1	REAL250004862053	0	30	-1.0	-46.93	282.64	-4.81	-51.74
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004862054	0	33	-1.0	-50.36	299.27	-0.06	-50.42
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C2C3CC1CC32	REAL250004862055	0	30	-1.0	-54.26	264.10	0.38	-53.88
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC(N2C=CN=C2)C1	REAL250004862056	0	32	-1.0	-108.00	288.60	0.63	-107.37
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1CC(N2C=C[NH+]=C2)C1	REAL250004862056	1	32	-1.0	-108.00	288.60	0.63	-107.37
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CCCN2C=NN=C12	REAL250004862057	0	31	-1.0	-64.87	280.99	0.55	-64.32
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004862058	0	29	-1.0	-52.86	268.52	0.15	-52.71
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=CN1C	REAL250004862059	0	29	-1.0	-61.87	272.51	-0.18	-62.05
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C(F)=C1	REAL250004862060	0	31	-1.0	-58.42	291.59	1.36	-57.06
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004862061	0	34	0.0	-68.00	309.00	0.10	-67.90
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004862062	0	37	0.0	-54.80	305.30	0.43	-54.37
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004862062	1	37	0.0	-54.80	305.30	0.43	-54.37
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004862063	0	32	-1.0	-53.97	294.44	1.79	-52.18
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)O1	REAL250004862064	0	24	-1.0	-52.73	243.28	-4.82	-57.55
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004862065	0	31	-1.0	-51.18	286.47	1.45	-49.73
COCC1=CC(Cl)=CC(S(=O)(=O)[N-]C(C)=O)=C1	REAL250004862066	0	28	-1.0	-47.15	276.42	0.27	-46.88
CCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC(COC)=C1	REAL250004862067	0	31	-1.0	-47.43	296.71	1.08	-46.35
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)O2)CC1	REAL250004862068	0	29	-1.0	-52.22	283.76	1.65	-50.57
COCC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)N=C2)CC1	REAL250004862069	0	36	-1.0	-59.53	320.30	2.08	-57.45
COCC1(S(=O)(=O)[N-]C(=O)C2CCOCC2)CC1	REAL250004862070	0	36	-1.0	-54.60	296.51	0.74	-53.86
COCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(C)O2)CC1	REAL250004862071	0	36	-1.0	-57.80	321.15	3.24	-54.56
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004862072	0	33	-1.0	-56.76	300.90	3.47	-53.29
COCC1(S(=O)(=O)[N-]C(=O)CC2CCCCC2)CC1	REAL250004862073	0	41	-1.0	-54.20	326.51	3.96	-50.24
COCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)C=C2)CC1	REAL250004862074	0	38	-1.0	-54.80	328.08	4.39	-50.41
COCC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)CC1	REAL250004862075	0	39	-1.0	-56.16	312.48	3.58	-52.58
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)CC1	REAL250004862076	0	32	-1.0	-52.88	286.41	3.15	-49.73
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)CC1	REAL250004862077	0	31	-1.0	-54.99	275.09	1.31	-53.68
COCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)CC1	REAL250004862078	0	32	-1.0	-53.03	296.89	2.82	-50.21
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CO2)CC1	REAL250004862079	0	29	-1.0	-57.78	266.71	1.04	-56.74
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=CS2)CC1	REAL250004862080	0	32	-1.0	-55.97	290.65	2.64	-53.33
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)S2)CC1	REAL250004862081	0	32	-1.0	-57.73	295.60	2.79	-54.94
COCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)CC1	REAL250004862082	0	33	-1.0	-57.52	299.25	2.42	-55.10
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)C=C2)CC1	REAL250004862083	0	36	-1.0	-57.53	309.46	2.40	-55.13
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)CC1	REAL250004862084	0	32	-1.0	-63.04	284.56	3.14	-59.90
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)CC1	REAL250004862085	0	32	-1.0	-58.79	280.09	3.08	-55.71
COCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2)CC1	REAL250004862086	0	38	-1.0	-53.97	328.07	4.52	-49.45
COCC1(S(=O)(=O)[N-]C(=O)C2CCCCC2)CC1	REAL250004862087	0	38	-1.0	-54.94	305.44	3.16	-51.78
CCCCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862088	0	37	-1.0	-53.28	311.15	3.05	-50.23
COCC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2)CC1	REAL250004862089	0	29	-1.0	-57.61	272.69	1.92	-55.69
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)CC1	REAL250004862090	0	32	-1.0	-56.64	282.42	1.70	-54.94
COCC1(S(=O)(=O)[N-]C(=O)CC2C=CCC2)CC1	REAL250004862091	0	36	-1.0	-55.45	302.47	3.24	-52.21
COCC1(S(=O)(=O)[N-]C(=O)C2=COC=C2)CC1	REAL250004862092	0	29	-1.0	-58.53	264.80	0.94	-57.59
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(OC)=C2)CC1	REAL250004862093	0	36	-1.0	-61.44	309.50	2.38	-59.06
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004862094	0	33	-1.0	-51.94	300.77	3.48	-48.46
COCC1(S(=O)(=O)[N-]C(=O)C2CCCC2)CC1	REAL250004862095	0	35	-1.0	-54.77	288.50	2.54	-52.23
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)CC1	REAL250004862096	0	35	-1.0	-57.05	297.81	3.73	-53.32
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2C)CC1	REAL250004862097	0	38	-1.0	-57.57	319.19	4.40	-53.17
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C)=C2)CC1	REAL250004862098	0	38	-1.0	-60.28	322.88	4.41	-55.87
COCC1(S(=O)(=O)[N-]C(=O)CCC2CCCC2)CC1	REAL250004862099	0	41	-1.0	-53.94	332.36	4.11	-49.83
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)CC1	REAL250004862100	0	32	-1.0	-57.08	286.50	3.15	-53.93
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CS2)CC1	REAL250004862101	0	29	-1.0	-56.68	273.71	2.00	-54.68
COCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C)CC1	REAL250004862102	0	37	-1.0	-51.18	299.86	2.52	-48.66
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=C2)CC1	REAL250004862103	0	35	-1.0	-57.01	301.71	1.18	-55.83
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=N2)CC1	REAL250004862104	0	34	-1.0	-60.83	300.61	1.80	-59.03
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(COC)CC2)C=C1	REAL250004862105	0	38	-1.0	-58.56	322.92	4.52	-54.04
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2C)CC1	REAL250004862106	0	38	-1.0	-57.38	319.19	4.41	-52.97
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2)CC1	REAL250004862107	0	35	-1.0	-59.68	301.38	3.75	-55.93
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(C)=C2)CC1	REAL250004862108	0	38	-1.0	-60.35	318.40	4.29	-56.06
CCOCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862109	0	32	-1.0	-56.22	281.23	0.95	-55.27
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)C)CC1	REAL250004862110	0	37	-1.0	-53.57	307.23	2.79	-50.78
COCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)CC1	REAL250004862111	0	32	-1.0	-56.70	286.17	0.73	-55.97
COCC1(S(=O)(=O)[N-]C(=O)C2CC=CCC2)CC1	REAL250004862112	0	36	-1.0	-54.26	297.40	3.05	-51.21
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=C2)CC1	REAL250004862113	0	35	-1.0	-57.32	304.33	2.53	-54.79
COCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2C)CC1	REAL250004862114	0	38	-1.0	-54.82	323.44	4.21	-50.61
COCC1(S(=O)(=O)[N-]C(=O)CSCC#N)CC1	REAL250004862115	0	30	-1.0	-55.84	290.54	1.79	-54.05
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)CC1	REAL250004862116	0	33	-1.0	-48.40	288.19	3.04	-45.36
COCC1(S(=O)(=O)[N-]C(=O)CNC(=O)OC)CC1	REAL250004862117	0	33	-1.0	-49.31	296.16	-2.18	-51.49
COCC1(S(=O)(=O)[N-]C(=O)C(C)SC)CC1	REAL250004862118	0	32	-1.0	-55.43	288.28	1.74	-53.69
CCSCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862119	0	35	-1.0	-51.13	312.86	2.85	-48.28
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(COC)CC2)O1	REAL250004862120	0	35	-1.0	-58.38	310.11	2.65	-55.73
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2(COC)CC2)=C1	REAL250004862121	0	35	-1.0	-52.11	307.16	0.77	-51.34
COCC1(S(=O)(=O)[N-]C(=O)CCC2CCCO2)CC1	REAL250004862122	0	39	-1.0	-55.61	324.58	1.82	-53.79
COCC1(S(=O)(=O)[N-]C(=O)C2COCCO2)CC1	REAL250004862123	0	34	-1.0	-55.14	291.77	0.00	-55.14
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)CC1	REAL250004862124	0	34	-1.0	-51.36	300.78	2.41	-48.95
COCCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862125	0	35	-1.0	-55.01	301.83	0.56	-54.45
CCOC(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862126	0	35	-1.0	-56.90	299.11	1.57	-55.33
CCOCCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862127	0	38	-1.0	-54.76	323.68	1.53	-53.23
COCC1(S(=O)(=O)[N-]C(=O)CCOC(C)C)CC1	REAL250004862128	0	38	-1.0	-51.76	322.46	1.51	-50.25
COCC1(S(=O)(=O)[N-]C(=O)CN(C)C(=O)OC)CC1	REAL250004862129	0	36	-1.0	-59.57	316.91	0.72	-58.85
COCC1(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)CC1	REAL250004862130	0	33	-1.0	-63.29	287.32	1.50	-61.79
COCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NN2C)CC1	REAL250004862131	0	36	-1.0	-54.25	319.05	1.87	-52.38
COCC1(S(=O)(=O)[N-]C(=O)COCC2CC2)CC1	REAL250004862132	0	36	-1.0	-56.77	312.91	2.53	-54.24
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)CC1	REAL250004862133	0	35	-1.0	-59.15	301.44	3.76	-55.39
COCC1(S(=O)(=O)[N-]C(=O)CC2CCCC2)CC1	REAL250004862134	0	38	-1.0	-54.13	309.86	3.32	-50.81
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2C)CC1	REAL250004862135	0	38	-1.0	-57.87	315.22	4.29	-53.58
COCC1(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)CC1	REAL250004862136	0	32	-1.0	-52.58	296.66	2.66	-49.92
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862137	0	43	-1.0	-54.19	342.40	4.16	-50.03
CCC(CC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862138	0	37	-1.0	-52.39	295.21	3.26	-49.13
CCCCCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862139	0	40	-1.0	-52.93	332.66	3.84	-49.09
COCC1(S(=O)(=O)[N-]C(=O)CCNC(C)=O)CC1	REAL250004862140	0	35	-1.0	-60.64	307.17	-0.94	-61.58
COCC1(S(=O)(=O)[N-]C(=O)CC2CCCO2)CC1	REAL250004862141	0	36	-1.0	-59.24	302.68	1.68	-57.56
COCCSCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862142	0	36	-1.0	-52.67	324.86	1.12	-51.55
CCOC1CC1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862143	0	36	-1.0	-53.29	312.75	1.41	-51.88
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)CC1	REAL250004862144	0	33	-1.0	-48.87	288.40	1.69	-47.18
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862145	0	36	-1.0	-48.77	304.40	2.34	-46.43
COCC1(S(=O)(=O)[N-]C(=O)C(C)NC(C)=O)CC1	REAL250004862146	0	35	-1.0	-51.36	305.88	-0.75	-52.11
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)O2)CC1	REAL250004862147	0	32	-1.0	-58.52	288.62	1.86	-56.66
C=CCSCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862148	0	33	-1.0	-54.44	304.00	2.61	-51.83
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)CC1	REAL250004862149	0	32	-1.0	-57.71	284.61	1.68	-56.03
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N2C)CC1	REAL250004862150	0	36	-1.0	-48.90	308.15	3.55	-45.35
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=NN2)CC1	REAL250004862151	0	36	-1.0	-52.44	315.62	1.53	-50.91
COCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)CC1	REAL250004862152	0	35	-1.0	-53.48	308.82	2.63	-50.85
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)ON=C2C)CC1	REAL250004862153	0	34	-1.0	-52.39	305.40	1.90	-50.49
COCC1(S(=O)(=O)[N-]C(=O)COC2CCCC2)CC1	REAL250004862154	0	39	-1.0	-57.30	325.92	3.02	-54.28
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862155	0	38	-1.0	-51.09	326.19	0.06	-51.03
COCC1(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)CC1	REAL250004862156	0	35	-1.0	-52.76	309.07	1.68	-51.08
COCC1(S(=O)(=O)[N-]C(=O)CN(C)C(C)=O)CC1	REAL250004862157	0	35	-1.0	-61.92	304.25	0.79	-61.13
COCC1(S(=O)(=O)[N-]C(=O)CSC(C)C)CC1	REAL250004862158	0	35	-1.0	-55.01	309.46	2.68	-52.33
CCCCSCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862159	0	38	-1.0	-53.96	334.18	3.63	-50.33
COCC1(S(=O)(=O)[N-]C(=O)CSC)CC1	REAL250004862160	0	29	-1.0	-54.35	269.73	1.16	-53.19
COCC1(S(=O)(=O)[N-]C(=O)CCSC)CC1	REAL250004862161	0	32	-1.0	-51.14	291.40	1.97	-49.17
COCC1(S(=O)(=O)[N-]C(=O)CSC(C)(C)C)CC1	REAL250004862162	0	38	-1.0	-55.42	326.06	3.16	-52.26
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2OC)CC1	REAL250004862163	0	36	-1.0	-64.05	307.33	3.48	-60.57
CCCCCCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862164	0	43	-1.0	-53.04	354.16	4.62	-48.42
CCCSCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862165	0	35	-1.0	-54.26	312.69	2.85	-51.41
COCC1(S(=O)(=O)[N-]C(=O)C=C(C)C2CC2)CC1	REAL250004862166	0	36	-1.0	-55.54	303.59	3.43	-52.11
COCC1(S(=O)(=O)[N-]C(=O)C=C(C2CC2)C2CC2)CC1	REAL250004862167	0	40	-1.0	-55.82	332.17	4.73	-51.09
COCC1(S(=O)(=O)[N-]C(=O)C=C2CCCC2)CC1	REAL250004862168	0	36	-1.0	-56.79	301.39	3.31	-53.48
COCC1(S(=O)(=O)[N-]C(=O)C(C)OC)CC1	REAL250004862169	0	32	-1.0	-56.35	277.26	0.61	-55.74
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NN2C)CC1	REAL250004862170	0	35	-1.0	-43.77	304.53	1.56	-42.21
CCOC(CC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862171	0	38	-1.0	-55.81	322.49	2.51	-53.30
COCC1(S(=O)(=O)[N-]C(=O)C(C)OCC(C)C)CC1	REAL250004862172	0	41	-1.0	-57.20	340.71	3.05	-54.15
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862173	0	38	-1.0	-54.82	319.33	3.54	-51.28
COCC1(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)CC1	REAL250004862174	0	31	-1.0	-68.69	288.19	-2.17	-70.86
COCC1(S(=O)(=O)[N-]C(=O)C(C)OCC2CC2)CC1	REAL250004862175	0	39	-1.0	-57.64	330.77	3.14	-54.50
COCC1(S(=O)(=O)[N-]C(=O)C(C)OC)CC1	REAL250004862176	0	32	-1.0	-56.35	277.26	0.61	-55.74
COCC1(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)CC1	REAL250004862177	0	38	-1.0	-52.96	314.72	3.53	-49.43
COCC1(S(=O)(=O)[N-]C(=O)COC(C)C)CC1	REAL250004862178	0	35	-1.0	-56.57	301.51	1.68	-54.89
C=CCCOCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862179	0	36	-1.0	-55.67	315.55	2.31	-53.36
COCCOCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862180	0	39	-1.0	-53.25	335.81	0.03	-53.22
COCC1(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)CC1	REAL250004862181	0	33	-1.0	-49.26	286.57	-1.72	-50.98
CCCOCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862182	0	35	-1.0	-56.13	302.74	1.75	-54.38
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862183	0	41	-1.0	-56.57	342.10	3.14	-53.43
COCC1(S(=O)(=O)[N-]C(=O)COCCC(C)C)CC1	REAL250004862184	0	41	-1.0	-55.79	341.80	3.04	-52.75
COCCCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862185	0	38	-1.0	-52.44	323.33	1.34	-51.10
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862186	0	39	-1.0	-56.66	335.77	3.00	-53.66
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)S2)CC1	REAL250004862187	0	31	-1.0	-56.30	290.75	0.85	-55.45
CCC(OC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862188	0	35	-1.0	-55.22	298.77	1.44	-53.78
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)CC1	REAL250004862189	0	32	-1.0	-43.67	283.08	1.34	-42.33
COCC1(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)CC1	REAL250004862190	0	35	-1.0	-56.31	309.49	1.50	-54.81
COCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(C)=C2)CC1	REAL250004862191	0	38	-1.0	-55.22	328.08	4.38	-50.84
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862192	0	37	-1.0	-55.01	297.88	2.31	-52.70
COCC1(S(=O)(=O)[N-]C(=O)C2CCCCCC2)CC1	REAL250004862193	0	41	-1.0	-54.88	316.13	3.70	-51.18
COCC1(S(=O)(=O)[N-]C(=O)CC(C)OC)CC1	REAL250004862194	0	35	-1.0	-55.04	299.48	1.27	-53.77
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCOCC2)CC1	REAL250004862195	0	39	-1.0	-52.82	310.19	1.12	-51.70
CCCC(C)CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862196	0	40	-1.0	-52.76	324.62	3.48	-49.28
COCC1(S(=O)(=O)[N-]C(=O)CC(C)CC(C)C)CC1	REAL250004862197	0	43	-1.0	-52.88	341.76	3.99	-48.89
COCC1(S(=O)(=O)[N-]C(=O)C2CCCOC2)CC1	REAL250004862198	0	36	-1.0	-52.23	299.85	0.89	-51.34
COCC1(S(=O)(=O)[N-]C(=O)C2=CSC=N2)CC1	REAL250004862199	0	28	-1.0	-59.43	270.00	-0.05	-59.48
CCC=C(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862200	0	35	-1.0	-56.74	295.83	2.83	-53.91
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)CC1	REAL250004862201	0	31	-1.0	-57.58	279.53	-1.66	-59.24
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)CC1	REAL250004862202	0	38	-1.0	-55.77	305.50	3.02	-52.75
COCC1(S(=O)(=O)[N-]C(=O)C2=COC=N2)CC1	REAL250004862203	0	28	-1.0	-57.72	261.55	-2.45	-60.17
COCC1(S(=O)(=O)[N-]C(=O)CCNC(=O)OC)CC1	REAL250004862204	0	36	-1.0	-55.81	318.29	-1.55	-57.36
COCC1(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)CC1	REAL250004862205	0	39	-1.0	-54.63	322.56	3.93	-50.70
COCC1(S(=O)(=O)[N-]C(=O)CCCC(C)(C)C)CC1	REAL250004862206	0	43	-1.0	-53.71	344.89	3.96	-49.75
CCC(CC(=O)[N-]S(=O)(=O)C1(COC)CC1)C(C)C	REAL250004862207	0	43	-1.0	-53.82	333.31	3.65	-50.17
COCC(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862208	0	35	-1.0	-51.44	300.04	0.49	-50.95
C=CCOCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862209	0	33	-1.0	-56.47	294.14	1.52	-54.95
COCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C)CC1	REAL250004862210	0	35	-1.0	-58.23	304.44	1.31	-56.92
CCN1C=C(C(=O)[N-]S(=O)(=O)C2(COC)CC2)C=N1	REAL250004862211	0	35	-1.0	-56.69	307.67	1.60	-55.09
CCCCOCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862212	0	38	-1.0	-55.86	324.23	2.53	-53.33
COCC1(S(=O)(=O)[N-]C(=O)CC2CCOCC2)CC1	REAL250004862213	0	39	-1.0	-52.60	317.57	1.56	-51.04
COCC1(S(=O)(=O)[N-]C(=O)C(C)CSC)CC1	REAL250004862214	0	35	-1.0	-51.37	309.81	2.52	-48.85
COCC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C32)CC1	REAL250004862215	0	36	-1.0	-55.98	308.80	4.18	-51.80
COCC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)CC1	REAL250004862216	0	41	-1.0	-54.69	319.69	3.55	-51.14
COCC1(S(=O)(=O)[N-]C(=O)CCC2CC2)CC1	REAL250004862217	0	35	-1.0	-53.52	299.78	3.06	-50.46
COCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)C)CC1	REAL250004862218	0	37	-1.0	-53.01	301.22	2.55	-50.46
COCC1(S(=O)(=O)[N-]C(=O)C2CCSCC2)CC1	REAL250004862219	0	36	-1.0	-51.80	304.56	2.92	-48.88
COCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)CC1	REAL250004862220	0	40	-1.0	-51.79	309.69	2.76	-49.03
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)OC)CC1	REAL250004862221	0	35	-1.0	-57.74	289.67	1.02	-56.72
COCC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)CC1	REAL250004862222	0	37	-1.0	-59.07	304.55	1.20	-57.87
CCCC(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862223	0	37	-1.0	-54.22	303.38	2.67	-51.55
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=N2)CC1	REAL250004862224	0	34	-1.0	-58.29	300.24	-0.19	-58.48
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)CC1	REAL250004862225	0	40	-1.0	-53.86	323.39	3.18	-50.68
COCC1(S(=O)(=O)[N-]C(=O)C2CC=CC2)CC1	REAL250004862226	0	33	-1.0	-54.17	282.20	2.50	-51.67
CCC1=C(C(=O)[N-]S(=O)(=O)C2(COC)CC2)N=CO1	REAL250004862227	0	34	-1.0	-58.10	301.02	-0.88	-58.98
COCC1(S(=O)(=O)[N-]C(=O)CCCCSC)CC1	REAL250004862228	0	38	-1.0	-52.14	334.39	3.51	-48.63
COCC1(S(=O)(=O)[N-]C(=O)CC2CCOC2)CC1	REAL250004862229	0	36	-1.0	-53.27	300.88	0.76	-52.51
COCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)CC1	REAL250004862230	0	41	-1.0	-54.90	329.68	3.88	-51.02
COCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)CC1	REAL250004862231	0	35	-1.0	-56.72	304.08	2.79	-53.93
COCC1(S(=O)(=O)[N-]C(=O)CC2CCC2)CC1	REAL250004862232	0	35	-1.0	-54.00	294.56	2.79	-51.21
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862233	0	40	-1.0	-51.44	314.08	3.01	-48.43
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)CC1	REAL250004862234	0	34	-1.0	-53.93	293.08	1.94	-51.99
COCC1(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)CC1	REAL250004862235	0	41	-1.0	-55.26	324.60	3.72	-51.54
CCC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CC1	REAL250004862236	0	35	-1.0	-56.82	303.94	2.15	-54.67
COCC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2C)CC1	REAL250004862237	0	32	-1.0	-56.29	289.49	2.55	-53.74
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C)O2)CC1	REAL250004862238	0	35	-1.0	-58.73	306.51	2.51	-56.22
COCC1(S(=O)(=O)[N-]C(=O)CCC2CCC2)CC1	REAL250004862239	0	38	-1.0	-53.81	316.40	3.57	-50.24
C=CCOCCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862240	0	39	-1.0	-54.96	336.60	2.10	-52.86
COCC1(S(=O)(=O)[N-]C(=O)C2=COCC2)CC1	REAL250004862241	0	31	-1.0	-55.48	271.88	0.52	-54.96
COCC1(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)CC1	REAL250004862242	0	31	-1.0	-47.59	286.29	1.89	-45.70
COCC1(S(=O)(=O)[N-]C(=O)C(C)C2CC2)CC1	REAL250004862243	0	35	-1.0	-53.24	293.67	2.73	-50.51
COCC1(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)CC1	REAL250004862244	0	35	-1.0	-54.38	308.81	2.47	-51.91
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C)CC1	REAL250004862245	0	43	-1.0	-52.87	331.35	3.68	-49.19
COCC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)CC1	REAL250004862246	0	34	-1.0	-59.12	296.17	1.85	-57.27
CCC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CCC1	REAL250004862247	0	38	-1.0	-57.45	314.55	2.35	-55.10
COCC1(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)CC1	REAL250004862248	0	41	-1.0	-54.98	326.60	3.65	-51.33
CCOCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862249	0	35	-1.0	-51.35	302.19	0.77	-50.58
COCC1(S(=O)(=O)[N-]C(=O)CCC2CCOC2)CC1	REAL250004862250	0	39	-1.0	-54.61	322.11	1.51	-53.10
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC2)CC1	REAL250004862251	0	35	-1.0	-55.60	292.02	2.54	-53.06
C=CCCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862252	0	35	-1.0	-53.28	302.47	2.84	-50.44
COCC1(S(=O)(=O)[N-]C(=O)COC2CCOC2)CC1	REAL250004862253	0	37	-1.0	-55.68	316.65	0.39	-55.29
COCC1(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)CC1	REAL250004862254	0	39	-1.0	-56.15	319.67	3.98	-52.17
COCC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)CC1	REAL250004862255	0	32	-1.0	-48.72	286.66	2.18	-46.54
CCCC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CC1	REAL250004862256	0	38	-1.0	-57.39	324.72	2.91	-54.48
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862257	0	43	-1.0	-56.19	329.74	3.26	-52.93
COCC1(S(=O)(=O)[N-]C(=O)C2=CCCC2)CC1	REAL250004862258	0	33	-1.0	-57.48	283.67	2.61	-54.87
COCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)CC1	REAL250004862259	0	33	-1.0	-63.05	290.84	2.55	-60.50
COCC1(S(=O)(=O)[N-]C(=O)C=C2CCC2)CC1	REAL250004862260	0	33	-1.0	-57.15	285.83	2.73	-54.42
COCC1(S(=O)(=O)[N-]C(=O)CC2CCCCO2)CC1	REAL250004862261	0	39	-1.0	-57.67	320.77	2.59	-55.08
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)CC1	REAL250004862262	0	36	-1.0	-55.47	301.31	0.88	-54.59
CCC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)COC1	REAL250004862263	0	36	-1.0	-53.92	297.76	0.60	-53.32
COCC(C)CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862264	0	38	-1.0	-54.02	317.83	1.17	-52.85
COCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)CC1	REAL250004862265	0	34	-1.0	-54.07	301.51	1.93	-52.14
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862266	0	38	-1.0	-56.30	315.93	4.42	-51.88
COCC1(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)CC1	REAL250004862267	0	36	-1.0	-52.82	302.58	-0.82	-53.64
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)CC1	REAL250004862268	0	34	-1.0	-54.55	293.21	1.89	-52.66
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862269	0	38	-1.0	-55.55	310.85	3.26	-52.29
COCC1(S(=O)(=O)[N-]C(=O)C2CC23CCC3)CC1	REAL250004862270	0	36	-1.0	-56.00	304.49	3.44	-52.56
CCC(CC)CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862271	0	40	-1.0	-53.64	317.26	3.23	-50.41
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)CC1	REAL250004862272	0	31	-1.0	-50.77	281.58	1.36	-49.41
CCCC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CCC1	REAL250004862273	0	41	-1.0	-57.25	335.14	3.70	-53.55
CCC(=CC(=O)[N-]S(=O)(=O)C1(COC)CC1)CC	REAL250004862274	0	38	-1.0	-54.40	316.43	3.46	-50.94
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C)=C2)CC1	REAL250004862275	0	34	-1.0	-55.72	296.61	1.94	-53.78
COCC1(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)CC1	REAL250004862276	0	41	-1.0	-54.01	330.41	3.95	-50.06
COCC1(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)CC1	REAL250004862277	0	39	-1.0	-56.97	322.92	3.95	-53.02
COCC1(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)CC1	REAL250004862278	0	38	-1.0	-55.70	319.30	3.03	-52.67
COCC1(S(=O)(=O)[N-]C(=O)C2CCSC2)CC1	REAL250004862279	0	33	-1.0	-49.29	289.50	2.32	-46.97
COCC1(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)CC1	REAL250004862280	0	34	-1.0	-59.19	302.69	1.53	-57.66
COCC1(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)CC1	REAL250004862280	1	34	-1.0	-59.19	302.69	1.53	-57.66
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C)C2)CC1	REAL250004862281	0	35	-1.0	-54.92	294.32	2.67	-52.25
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)O2)CC1	REAL250004862282	0	35	-1.0	-59.73	308.24	2.47	-57.26
COCC1(S(=O)(=O)[N-]C(=O)C(C)CC(=O)OC)CC1	REAL250004862283	0	37	-1.0	-50.81	318.47	2.04	-48.77
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862284	0	39	-1.0	-54.78	327.21	3.62	-51.16
COCC1(S(=O)(=O)[N-]C(=O)C=CSC)CC1	REAL250004862285	0	30	-1.0	-54.67	282.32	1.65	-53.02
CCC1CCC(C(=O)[N-]S(=O)(=O)C2(COC)CC2)O1	REAL250004862286	0	39	-1.0	-59.46	324.89	2.76	-56.70
CCC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CCCC1	REAL250004862287	0	41	-1.0	-49.17	316.25	4.95	-44.22
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862288	0	37	-1.0	-58.57	314.33	2.56	-56.01
COCC1(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)CC1	REAL250004862289	0	39	-1.0	-55.69	333.15	4.16	-51.53
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)CC1	REAL250004862290	0	35	-1.0	-54.56	293.79	2.67	-51.89
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)CC1	REAL250004862291	0	34	-1.0	-60.34	301.58	1.88	-58.46
COCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)O2)CC1	REAL250004862292	0	35	-1.0	-56.71	309.34	2.67	-54.04
CCCC(C(=O)[N-]S(=O)(=O)C1(COC)CC1)C(C)C	REAL250004862293	0	43	-1.0	-46.18	340.12	4.31	-41.87
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862294	0	43	-1.0	-55.54	340.72	3.96	-51.58
COCC1(S(=O)(=O)[N-]C(=O)C2SCCS2)CC1	REAL250004862295	0	31	-1.0	-55.97	286.77	2.35	-53.62
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862296	0	38	-1.0	-52.01	315.25	1.02	-50.99
COCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)CC1	REAL250004862297	0	32	-1.0	-55.28	287.42	1.85	-53.43
COCC1(S(=O)(=O)[N-]C(=O)CC(C)SC)CC1	REAL250004862298	0	35	-1.0	-54.98	307.22	2.50	-52.48
COCCC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CC1	REAL250004862299	0	39	-1.0	-55.79	336.89	1.19	-54.60
CCC(SC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862300	0	35	-1.0	-51.66	308.56	2.60	-49.06
COCC1(S(=O)(=O)[N-]C(=O)COC2(C)CCC2)CC1	REAL250004862301	0	39	-1.0	-58.06	323.85	2.75	-55.31
COCC1(S(=O)(=O)[N-]C(=O)C2CCCCO2)CC1	REAL250004862302	0	36	-1.0	-58.13	300.90	2.00	-56.13
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)CC1	REAL250004862303	0	36	-1.0	-56.40	297.39	3.13	-53.27
CCC(C)OCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862304	0	38	-1.0	-56.94	322.28	2.49	-54.45
COCC1(S(=O)(=O)[N-]C(=O)C2CC2(C)C)CC1	REAL250004862305	0	35	-1.0	-54.57	293.79	2.67	-51.90
COCC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)CC1	REAL250004862306	0	39	-1.0	-57.34	313.29	3.47	-53.87
COCC1(S(=O)(=O)[N-]C(=O)C2CCCCS2)CC1	REAL250004862307	0	36	-1.0	-56.61	309.59	3.02	-53.59
COCC1(S(=O)(=O)[N-]C(=O)C2(C)COC2)CC1	REAL250004862308	0	33	-1.0	-50.75	283.89	-0.15	-50.90
COCC1(S(=O)(=O)[N-]C(=O)C2CCCC2C)CC1	REAL250004862309	0	38	-1.0	-55.68	310.67	3.21	-52.47
COCCCOCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862310	0	39	-1.0	-57.64	336.41	0.82	-56.82
COCC1(S(=O)(=O)[N-]C(=O)COC(C)(C)C)CC1	REAL250004862311	0	38	-1.0	-57.27	315.54	2.08	-55.19
COCCCC(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862312	0	41	-1.0	-52.96	337.05	1.74	-51.22
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)SC)CC1	REAL250004862313	0	38	-1.0	-54.75	329.14	3.26	-51.49
C#CCCCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862314	0	36	-1.0	-52.99	316.94	3.57	-49.42
COCC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CC1	REAL250004862315	0	36	-1.0	-49.72	310.87	1.17	-48.55
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)N=C2C)CC1	REAL250004862316	0	36	-1.0	-50.18	310.22	1.65	-48.53
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)CC1	REAL250004862317	0	31	-1.0	-54.52	279.39	-1.68	-56.20
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C)O2)CC1	REAL250004862318	0	34	-1.0	-55.63	301.38	-0.94	-56.57
COCC1(S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl)CC1	REAL250004862319	0	28	-1.0	-46.39	273.69	1.75	-44.64
COCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CN=C2)CC1	REAL250004862320	0	37	-1.0	-53.31	322.90	2.73	-50.58
COCC1(S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC)CC1	REAL250004862321	0	36	-1.0	-49.97	316.71	-1.28	-51.25
COCC1(S(=O)(=O)[N-]C(=O)C(C)=C2CCCC2)CC1	REAL250004862322	0	39	-1.0	-57.97	318.93	4.05	-53.92
COCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=C2)CC1	REAL250004862323	0	37	-1.0	-52.36	322.95	2.75	-49.61
COCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)CC1	REAL250004862324	0	37	-1.0	-56.67	322.26	2.74	-53.93
C#CCOCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862325	0	34	-1.0	-51.89	307.98	1.31	-50.58
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862326	0	43	-1.0	-54.24	334.68	3.66	-50.58
COCC1(S(=O)(=O)[N-]C(=O)C2CCOC(C)C2)CC1	REAL250004862327	0	39	-1.0	-54.90	317.72	1.51	-53.39
COCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)CC1	REAL250004862328	0	38	-1.0	-54.99	311.24	3.22	-51.77
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)CC1	REAL250004862329	0	32	-1.0	-52.78	287.70	1.66	-51.12
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)CC1	REAL250004862330	0	30	-1.0	-49.97	270.22	1.08	-48.89
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862331	0	40	-1.0	-55.56	313.80	2.78	-52.78
COCC1(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)CC1	REAL250004862332	0	37	-1.0	-52.99	310.59	1.42	-51.57
COCC1(S(=O)(=O)[N-]C(=O)C2=CCOCC2)CC1	REAL250004862333	0	34	-1.0	-56.36	286.17	0.82	-55.54
COCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)OC)CC2)CC1	REAL250004862334	0	35	-1.0	-48.00	312.77	1.90	-46.10
CC#CCCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862335	0	36	-1.0	-55.51	317.27	3.75	-51.76
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)CC1	REAL250004862336	0	36	-1.0	-51.64	298.83	0.48	-51.16
COCC1(S(=O)(=O)[N-]C(=O)C2C=CCCC2)CC1	REAL250004862337	0	36	-1.0	-54.56	300.30	3.17	-51.39
COCC1(S(=O)(=O)[N-]C(=O)CN2CCOCC2)CC1	REAL250004862338	0	38	-1.0	-53.05	313.15	-1.32	-54.37
COCC1(S(=O)(=O)[N-]C(=O)C2(OC)CCC2)CC1	REAL250004862339	0	36	-1.0	-52.37	300.90	1.32	-51.05
COCC1(S(=O)(=O)[N-]C(=O)CNC(C)=O)CC1	REAL250004862340	0	32	-1.0	-50.88	285.32	-1.58	-52.46
COCC1(S(=O)(=O)[N-]C(=O)C2=CSN=C2C)CC1	REAL250004862341	0	31	-1.0	-49.91	283.44	1.16	-48.75
COCC1(S(=O)(=O)[N-]C(=O)C2COCCN2C)CC1	REAL250004862342	0	38	-1.0	-53.37	313.30	-1.58	-54.95
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)CC1	REAL250004862343	0	39	-1.0	-56.94	311.47	1.26	-55.68
C#CCCCCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862344	0	39	-1.0	-54.83	338.44	4.36	-50.47
COCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)CC1	REAL250004862345	0	41	-1.0	-55.22	330.90	3.75	-51.47
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)OC)CC1	REAL250004862346	0	38	-1.0	-54.76	321.37	1.34	-53.42
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](C)C2=CC=CC=C2)CC1	REAL250004862347	0	38	-1.0	-55.04	323.60	4.22	-50.82
COCC1(S(=O)(=O)[N-]C(=O)[C@H](C)C2=CC=CC=C2)CC1	REAL250004862348	0	38	-1.0	-55.09	320.15	4.11	-50.98
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862349	0	40	-1.0	-53.21	319.24	3.18	-50.03
COCC1(S(=O)(=O)[N-]C(=O)CCCOC(C)C)CC1	REAL250004862350	0	41	-1.0	-54.89	343.96	2.28	-52.61
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)N2C)CC1	REAL250004862351	0	36	-1.0	-54.04	307.86	0.71	-53.33
C=CCC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CCC1	REAL250004862352	0	39	-1.0	-45.62	321.82	4.11	-41.51
COCC1(S(=O)(=O)[N-]C(=O)CC2(OC)CCC2)CC1	REAL250004862353	0	39	-1.0	-56.75	319.88	1.70	-55.05
COCC1(S(=O)(=O)[N-]C(=O)C2CCCOC2C)CC1	REAL250004862354	0	39	-1.0	-56.12	309.71	2.15	-53.97
C#CCCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862355	0	33	-1.0	-54.82	295.44	2.79	-52.03
COCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)CC1	REAL250004862356	0	37	-1.0	-56.67	322.26	2.74	-53.93
COCC1(S(=O)(=O)[N-]C(=O)CC2(C)CC2)CC1	REAL250004862357	0	35	-1.0	-53.15	297.59	2.74	-50.41
COCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=N2)CC1	REAL250004862358	0	36	-1.0	-53.91	317.24	2.54	-51.37
CCC(C)CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862359	0	37	-1.0	-52.88	303.12	2.72	-50.16
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)CC1	REAL250004862360	0	41	-1.0	-54.77	318.72	3.46	-51.31
COCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)CC1	REAL250004862361	0	34	-1.0	-58.29	301.72	2.13	-56.16
COCC1(S(=O)(=O)[N-]C(=O)C2CN(C(C)=O)C2)CC1	REAL250004862362	0	36	-1.0	-54.12	314.69	0.52	-53.60
COCC1(S(=O)(=O)[N-]C(=O)C2=COC(C)=C2)CC1	REAL250004862363	0	32	-1.0	-58.84	286.71	1.77	-57.07
COCC1(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)CC1	REAL250004862364	0	32	-1.0	-61.02	285.75	0.16	-60.86
COCC1(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)CC1	REAL250004862365	0	41	-1.0	-55.13	325.54	3.74	-51.39
COCC1(S(=O)(=O)[N-]C(=O)C2COC(C)C2)CC1	REAL250004862366	0	36	-1.0	-51.54	301.57	0.82	-50.72
COCC1(S(=O)(=O)[N-]C(=O)C(F)C(C)C)CC1	REAL250004862367	0	34	-1.0	-51.50	289.14	2.10	-49.40
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862368	0	35	-1.0	-43.46	304.73	2.23	-41.23
COCC1(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)CC1	REAL250004862369	0	39	-1.0	-57.92	309.57	3.87	-54.05
COCC1(S(=O)(=O)[N-]C(=O)CC2=COC=C2)CC1	REAL250004862370	0	32	-1.0	-54.52	287.41	1.67	-52.85
COCC1(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)CC1	REAL250004862371	0	34	-1.0	-51.88	302.88	0.46	-51.42
COCC1(S(=O)(=O)[N-]C(=O)C(OC)C(C)C)CC1	REAL250004862372	0	38	-1.0	-57.35	322.10	1.46	-55.89
COCC1(S(=O)(=O)[N-]C(=O)C2CCN(C)C2=O)CC1	REAL250004862373	0	36	-1.0	-57.94	301.39	0.77	-57.17
COCC1(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)CC1	REAL250004862374	0	41	-1.0	-55.65	323.22	3.46	-52.19
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)CC1	REAL250004862375	0	36	-1.0	-57.38	306.56	-1.16	-58.54
COCC1(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)CC1	REAL250004862376	0	35	-1.0	-53.92	295.01	2.59	-51.33
CCC1=NC(C(=O)[N-]S(=O)(=O)C2(COC)CC2)=CO1	REAL250004862377	0	34	-1.0	-57.81	305.01	-0.94	-58.75
COCC1(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)CC1	REAL250004862378	0	39	-1.0	-55.87	318.81	3.85	-52.02
COCC1(S(=O)(=O)[N-]C(=O)CCCC(C)=O)CC1	REAL250004862379	0	36	-1.0	-62.82	312.86	2.19	-60.63
COCC1(S(=O)(=O)[N-]C(=O)CC2CCCC2C)CC1	REAL250004862380	0	41	-1.0	-54.66	330.74	3.92	-50.74
COCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC=C2)CC1	REAL250004862381	0	38	-1.0	-55.05	320.15	4.11	-50.94
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)CC1	REAL250004862382	0	30	-1.0	-54.11	275.13	1.05	-53.06
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C)=N2)CC1	REAL250004862383	0	37	-1.0	-61.61	322.11	2.46	-59.15
COCC1(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)CC1	REAL250004862384	0	35	-1.0	-56.49	296.69	2.71	-53.78
COCC1(S(=O)(=O)[N-]C(=O)C2(F)CCC2)CC1	REAL250004862385	0	32	-1.0	-53.40	279.32	2.06	-51.34
CCOCC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CC1	REAL250004862386	0	39	-1.0	-57.27	336.42	1.87	-55.40
COCC1(S(=O)(=O)[N-]C(=O)C2OC(C)CC2C)CC1	REAL250004862387	0	39	-1.0	-57.44	319.83	2.65	-54.79
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862388	0	43	-1.0	-55.89	335.31	3.55	-52.34
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)CC1	REAL250004862389	0	32	-1.0	-53.86	289.80	2.42	-51.44
CCCCC(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862390	0	40	-1.0	-54.07	324.88	3.45	-50.62
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)CC1	REAL250004862391	0	31	-1.0	-39.91	278.15	-0.07	-39.98
COCC1(S(=O)(=O)[N-]C(=O)C2CCCOCC2)CC1	REAL250004862392	0	39	-1.0	-53.35	311.42	1.40	-51.95
COCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)OC)CC1	REAL250004862393	0	38	-1.0	-56.07	309.21	1.82	-54.25
COCC1(S(=O)(=O)[N-]C(=O)C2=NC=CS2)CC1	REAL250004862394	0	28	-1.0	-55.47	270.73	0.09	-55.38
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C#N)=C2)CC1	REAL250004862395	0	33	-1.0	-47.82	303.22	2.24	-45.58
COCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)CC1	REAL250004862396	0	35	-1.0	-44.26	299.14	2.14	-42.12
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862397	0	38	-1.0	-52.91	309.69	0.97	-51.94
COCC1(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)C2)CC1	REAL250004862398	0	35	-1.0	-52.40	301.01	2.71	-49.69
COCC1(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)CC1	REAL250004862399	0	42	-1.0	-55.54	334.09	0.48	-55.06
COCC1(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C)CC1	REAL250004862399	1	42	-1.0	-55.54	334.09	0.48	-55.06
CCC1=C(C(=O)[N-]S(=O)(=O)C2(COC)CC2)C=CO1	REAL250004862400	0	35	-1.0	-57.22	303.85	2.47	-54.75
COCC1(S(=O)(=O)[N-]C(=O)CC2CCCOC2)CC1	REAL250004862401	0	39	-1.0	-55.18	317.50	1.58	-53.60
COCC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CC=N2)CC1	REAL250004862402	0	36	-1.0	-54.95	317.05	0.88	-54.07
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)CC1	REAL250004862403	0	36	-1.0	-63.02	305.92	2.98	-60.04
COCC1(S(=O)(=O)[N-]C(=O)C2CCOCC2C)CC1	REAL250004862404	0	39	-1.0	-51.13	309.83	1.57	-49.56
COCC1(S(=O)(=O)[N-]C(=O)C2=NSC(C)=C2)CC1	REAL250004862405	0	31	-1.0	-58.42	291.22	1.30	-57.12
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(COC)CC2)=C1	REAL250004862406	0	37	-1.0	-55.63	318.05	2.69	-52.94
COCC1(S(=O)(=O)[N-]C(=O)C2(SC)CCC2)CC1	REAL250004862407	0	36	-1.0	-52.26	314.42	2.86	-49.40
COCC1(S(=O)(=O)[N-]C(=O)CCC(F)F)CC1	REAL250004862408	0	31	-1.0	-51.99	280.82	1.76	-50.23
CC=C(CC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862409	0	35	-1.0	-53.95	291.13	2.81	-51.14
COCC1(S(=O)(=O)[N-]C(=O)CC2OCCCO2)CC1	REAL250004862410	0	37	-1.0	-55.63	311.99	1.06	-54.57
COCC1(S(=O)(=O)[N-]C(=O)CC2OCCO2)CC1	REAL250004862411	0	34	-1.0	-56.23	293.78	0.16	-56.07
COCC1(S(=O)(=O)[N-]C(=O)C(OC)C2CC2)CC1	REAL250004862412	0	36	-1.0	-56.50	311.29	2.23	-54.27
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)CC1	REAL250004862413	0	34	-1.0	-54.87	297.03	1.89	-52.98
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)CC1	REAL250004862414	0	34	-1.0	-49.99	293.28	2.01	-47.98
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C#N)N(C)N=C2)CC1	REAL250004862415	0	33	-1.0	-55.49	304.57	0.83	-54.66
COCC1(S(=O)(=O)[N-]C(=O)C2(OC)CCCC2)CC1	REAL250004862416	0	39	-1.0	-55.28	318.34	1.08	-54.20
COCC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)C=C2)CC1	REAL250004862417	0	37	-1.0	-62.38	325.36	3.96	-58.42
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862418	0	41	-1.0	-57.31	330.25	2.53	-54.78
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)CC1	REAL250004862419	0	36	-1.0	-53.25	301.00	0.76	-52.49
COCC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)OC=C2)CC1	REAL250004862420	0	29	-1.0	-55.90	279.13	1.50	-54.40
COCC1(S(=O)(=O)[N-]C(=O)C2(SC)CC2)CC1	REAL250004862421	0	33	-1.0	-53.59	305.10	1.88	-51.71
CCC(C)CCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862422	0	40	-1.0	-53.50	325.45	3.44	-50.06
COCC1(S(=O)(=O)[N-]C(=O)C2=C3CCCC3=CO2)CC1	REAL250004862423	0	36	-1.0	-61.00	312.11	2.96	-58.04
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862424	0	39	-1.0	-51.81	322.51	1.59	-50.22
COCC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2C)CC1	REAL250004862425	0	36	-1.0	-55.32	311.01	1.10	-54.22
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)CC1	REAL250004862426	0	38	-1.0	-55.22	313.68	3.12	-52.10
COCC1(S(=O)(=O)[N-]C(=O)C2=CSC(C)=C2)CC1	REAL250004862427	0	32	-1.0	-58.46	294.49	2.73	-55.73
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C(C)=CO2)CC1	REAL250004862428	0	35	-1.0	-58.21	304.80	2.32	-55.89
COCC1(S(=O)(=O)[N-]C(=O)COC(F)F)CC1	REAL250004862429	0	29	-1.0	-53.95	270.98	0.34	-53.61
COCC1(S(=O)(=O)[N-]C(=O)C2(COC)CCC2)CC1	REAL250004862430	0	39	-1.0	-54.32	323.74	2.40	-51.92
COCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)CC1	REAL250004862431	0	31	-1.0	-56.04	283.04	-0.83	-56.87
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2C)CC1	REAL250004862432	0	35	-1.0	-59.37	310.58	2.47	-56.90
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CSC)CC1	REAL250004862433	0	38	-1.0	-52.02	323.42	2.86	-49.16
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)CC1	REAL250004862434	0	39	-1.0	-53.65	313.97	3.39	-50.26
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)SC=C2)CC1	REAL250004862435	0	32	-1.0	-55.97	289.09	2.60	-53.37
COCC1(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)CC1	REAL250004862436	0	39	-1.0	-53.90	318.09	4.01	-49.89
COCC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CN=C2)CC1	REAL250004862437	0	36	-1.0	-51.01	317.71	2.53	-48.48
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862438	0	35	-1.0	-55.76	299.98	2.95	-52.81
COCC1(S(=O)(=O)[N-]C(=O)C2CC2(F)F)CC1	REAL250004862439	0	29	-1.0	-53.26	268.67	1.70	-51.56
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)CC1	REAL250004862440	0	41	-1.0	-55.76	322.29	3.49	-52.27
COCC1(S(=O)(=O)[N-]C(=O)CSC(F)F)CC1	REAL250004862441	0	29	-1.0	-52.12	282.87	1.56	-50.56
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)CC1	REAL250004862442	0	41	-1.0	-55.92	338.88	4.25	-51.67
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862443	0	37	-1.0	-53.95	314.01	1.37	-52.58
COCC1(S(=O)(=O)[N-]C(=O)CCCC(C)C)CC1	REAL250004862444	0	40	-1.0	-53.52	328.72	3.56	-49.96
COCC1(S(=O)(=O)[N-]C(=O)C2=NSC=C2)CC1	REAL250004862445	0	28	-1.0	-57.60	269.28	0.49	-57.11
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862446	0	41	-1.0	-55.92	325.87	3.74	-52.18
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862447	0	34	-1.0	-58.89	304.89	2.11	-56.78
CCC(C)=CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862448	0	35	-1.0	-54.90	297.83	2.76	-52.14
COCC1(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)CC1	REAL250004862449	0	37	-1.0	-56.83	316.35	1.43	-55.40
COCC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCC3=C2)CC1	REAL250004862450	0	36	-1.0	-67.01	312.01	1.64	-65.37
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)CC1	REAL250004862451	0	41	-1.0	-55.54	318.57	3.84	-51.70
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)NC(C#N)=C2)CC1	REAL250004862452	0	34	-1.0	-52.70	307.24	1.63	-51.07
COCC1(S(=O)(=O)[N-]C(=O)C2=C3CCCN3N=C2)CC1	REAL250004862453	0	36	-1.0	-60.34	309.88	1.53	-58.81
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862454	0	35	-1.0	-53.62	292.40	2.22	-51.40
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F)CC1	REAL250004862455	0	37	-1.0	-60.69	306.67	2.40	-58.29
COCC1(S(=O)(=O)[N-]C(=O)CSC2CC2)CC1	REAL250004862456	0	33	-1.0	-54.74	301.77	2.88	-51.86
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)CC1	REAL250004862457	0	36	-1.0	-56.11	310.86	3.76	-52.35
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2(COC)CC2)=N1	REAL250004862458	0	34	-1.0	-56.26	304.86	0.00	-56.26
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862459	0	37	-1.0	-60.73	322.33	-2.30	-63.03
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250004862460	0	38	-1.0	-54.64	312.81	2.91	-51.73
C#CCOCCC(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004863461	0	34	-1.0	-48.36	313.00	2.46	-45.90
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C(CC)CC)CC1	REAL250004863462	0	43	-1.0	-50.06	338.49	4.86	-45.20
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCOC(C)C2)CC1	REAL250004863463	0	39	-1.0	-50.49	323.92	3.53	-46.96
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)CC1	REAL250004863464	0	38	-1.0	-52.34	316.12	4.30	-48.04
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)CC1	REAL250004863465	0	32	-1.0	-50.50	296.59	2.81	-47.69
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)CC1	REAL250004863466	0	30	-1.0	-46.72	279.24	2.30	-44.42
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(CC)CC)CC1	REAL250004863467	0	40	-1.0	-52.13	322.33	4.05	-48.08
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)CC1	REAL250004863468	0	37	-1.0	-48.87	307.62	3.45	-45.42
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CCOCC2)CC1	REAL250004863469	0	34	-1.0	-53.63	296.25	1.99	-51.64
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)OC)CC2)CC1	REAL250004863470	0	35	-1.0	-55.30	315.12	3.39	-51.91
C=CCC1(S(=O)(=O)[N-]C(=O)CCCC#CC)CC1	REAL250004863471	0	36	-1.0	-51.91	322.30	4.90	-47.01
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)CC1	REAL250004863472	0	36	-1.0	-52.17	302.59	2.46	-49.71
C=CCC1(S(=O)(=O)[N-]C(=O)C2C=CCCC2)CC1	REAL250004863473	0	36	-1.0	-50.41	298.22	5.22	-45.19
C=CCC1(S(=O)(=O)[N-]C(=O)CN2CCOCC2)CC1	REAL250004863474	0	38	-1.0	-50.57	318.04	-0.25	-50.82
C=CCC1(S(=O)(=O)[N-]C(=O)C2(OC)CCC2)CC1	REAL250004863475	0	36	-1.0	-49.26	302.57	2.72	-46.54
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COC(C(N)=O)=C2)CC1	REAL250004863476	0	33	-1.0	-56.14	296.04	-0.32	-56.46
C=CCC1(S(=O)(=O)[N-]C(=O)CNC(C)=O)CC1	REAL250004863477	0	32	-1.0	-47.51	290.07	-0.43	-47.94
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCCC2)CC1	REAL250004863478	0	44	-1.0	-47.83	328.92	5.80	-42.03
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CSN=C2C)CC1	REAL250004863479	0	31	-1.0	-47.45	291.07	2.83	-44.62
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(CC)=C2)CC1	REAL250004863480	0	38	-1.0	-62.90	334.40	3.10	-59.80
C=CCC1(S(=O)(=O)[N-]C(=O)C2COCCN2C)CC1	REAL250004863481	0	38	-1.0	-50.60	316.05	-0.28	-50.88
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)CC1	REAL250004863482	0	39	-1.0	-52.41	318.90	3.17	-49.24
C#CCCCCCC(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004863483	0	39	-1.0	-51.15	343.47	5.50	-45.65
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)CC(C)C2)CC1	REAL250004863484	0	44	-1.0	-51.21	341.39	6.28	-44.93
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)CC1	REAL250004863485	0	41	-1.0	-52.51	336.62	4.78	-47.73
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(CCC)N=C2)CC1	REAL250004863486	0	38	-1.0	-52.11	322.38	4.21	-47.90
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(C)OC)CC1	REAL250004863487	0	38	-1.0	-51.00	326.40	2.49	-48.51
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](C)C2=CC=CC=C2)CC1	REAL250004863488	0	38	-1.0	-50.99	321.52	6.27	-44.72
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](C)C2=CC=CC=C2)CC1	REAL250004863489	0	38	-1.0	-51.03	323.02	6.23	-44.80
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)CC)CC1	REAL250004863490	0	40	-1.0	-49.99	324.47	4.34	-45.65
C=CCC1(S(=O)(=O)[N-]C(=O)CCCOC(C)C)CC1	REAL250004863491	0	41	-1.0	-51.25	348.99	3.42	-47.83
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)N2C)CC1	REAL250004863492	0	36	-1.0	-50.56	312.74	1.85	-48.71
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CC=C)CCC2)CC1	REAL250004863493	0	39	-1.0	-54.32	320.06	5.83	-48.49
C=CCC1(S(=O)(=O)[N-]C(=O)CC2(OC)CCC2)CC1	REAL250004863494	0	39	-1.0	-52.59	317.80	3.76	-48.83
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCOC2C)CC1	REAL250004863495	0	39	-1.0	-53.16	317.10	3.96	-49.20
C#CCCCC(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004863496	0	33	-1.0	-51.13	300.47	3.94	-47.19
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)CC1	REAL250004863497	0	37	-1.0	-52.57	320.18	4.80	-47.77
C=CCC1(S(=O)(=O)[N-]C(=O)CC2(C)CC2)CC1	REAL250004863498	0	35	-1.0	-49.15	295.36	4.79	-44.36
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=N2)CC1	REAL250004863499	0	36	-1.0	-50.02	315.16	4.59	-45.43
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)CC)CC1	REAL250004863500	0	37	-1.0	-49.27	308.15	3.87	-45.40
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)CC1	REAL250004863501	0	41	-1.0	-52.73	327.92	4.60	-48.13
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CN(CC)N=C2)CC1	REAL250004863502	0	38	-1.0	-52.70	336.05	3.52	-49.18
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C(C)C)N=C2)CC1	REAL250004863503	0	38	-1.0	-54.45	333.75	3.28	-51.17
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)CC1	REAL250004863504	0	34	-1.0	-54.66	306.75	3.27	-51.39
C=CCC1(S(=O)(=O)[N-]C(=O)C2CN(C(C)=O)C2)CC1	REAL250004863505	0	36	-1.0	-51.10	319.19	1.72	-49.38
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COC(C)=C2)CC1	REAL250004863506	0	32	-1.0	-56.29	293.82	2.93	-53.36
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)CC1	REAL250004863507	0	32	-1.0	-57.44	290.78	1.31	-56.13
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](CC)CC2)CC1	REAL250004863508	0	44	-1.0	-51.01	352.14	6.22	-44.79
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)CC1	REAL250004863509	0	41	-1.0	-51.48	330.57	4.89	-46.59
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(OC)=C2)CC1	REAL250004863510	0	36	-1.0	-59.99	317.36	0.16	-59.83
C=CCC1(S(=O)(=O)[N-]C(=O)C2COC(C)C2)CC1	REAL250004863511	0	36	-1.0	-47.63	299.48	2.87	-44.76
C=CCC1(S(=O)(=O)[N-]C(=O)C(F)C(C)C)CC1	REAL250004863512	0	34	-1.0	-47.75	294.17	3.24	-44.51
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC)CC1	REAL250004863513	0	35	-1.0	-53.96	305.53	3.52	-50.44
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)CC1	REAL250004863514	0	39	-1.0	-55.44	320.16	5.00	-50.44
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=COC=C2)CC1	REAL250004863515	0	32	-1.0	-50.62	285.32	3.73	-46.89
C=CCC1(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)CC1	REAL250004863516	0	34	-1.0	-48.54	307.91	1.61	-46.93
C=CCC1(S(=O)(=O)[N-]C(=O)C(OC)C(C)C)CC1	REAL250004863517	0	38	-1.0	-55.59	315.07	3.73	-51.86
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCN(C)C2=O)CC1	REAL250004863518	0	36	-1.0	-58.87	308.91	2.74	-56.13
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)CC1	REAL250004863519	0	41	-1.0	-51.34	318.83	5.40	-45.94
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)CC1	REAL250004863520	0	36	-1.0	-53.64	309.46	0.75	-52.89
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NN2C)CC1	REAL250004863521	0	38	-1.0	-48.38	333.36	3.21	-45.17
C=CCC1(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)CC1	REAL250004863522	0	35	-1.0	-51.08	300.83	3.90	-47.18
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COC(CC)=N2)CC1	REAL250004863523	0	34	-1.0	-56.15	309.90	0.13	-56.02
C=CCC1(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)CC1	REAL250004863524	0	39	-1.0	-53.21	323.70	4.93	-48.28
C=CCC1(S(=O)(=O)[N-]C(=O)CCCC(C)=O)CC1	REAL250004863525	0	36	-1.0	-58.76	317.78	3.34	-55.42
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCCC2C)CC1	REAL250004863526	0	41	-1.0	-50.43	328.66	5.98	-44.45
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC=C2)CC1	REAL250004863527	0	38	-1.0	-50.25	323.16	6.56	-43.69
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)CC1	REAL250004863528	0	30	-1.0	-50.04	269.46	3.36	-46.68
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C)=N2)CC1	REAL250004863529	0	37	-1.0	-57.05	317.27	4.82	-52.23
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)CC1	REAL250004863530	0	35	-1.0	-52.43	294.62	4.75	-47.68
C=CCC1(S(=O)(=O)[N-]C(=O)C2(F)CCC2)CC1	REAL250004863531	0	32	-1.0	-48.97	274.32	4.00	-44.97
C=CCC1(S(=O)(=O)[N-]C(=O)C2(COCC)CC2)CC1	REAL250004863532	0	39	-1.0	-56.21	333.74	3.61	-52.60
C=CCC1(S(=O)(=O)[N-]C(=O)C2OC(C)CC2C)CC1	REAL250004863533	0	39	-1.0	-46.32	324.84	4.46	-41.86
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC2CC)CC1	REAL250004863534	0	44	-1.0	-50.33	341.10	6.48	-43.85
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(CC)CCC)CC1	REAL250004863535	0	43	-1.0	-52.14	343.83	4.82	-47.32
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)CC1	REAL250004863536	0	32	-1.0	-50.46	294.83	3.56	-46.90
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)CCCC)CC1	REAL250004863537	0	40	-1.0	-50.39	333.40	4.72	-45.67
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)CC1	REAL250004863538	0	31	-1.0	-49.31	278.90	1.26	-48.05
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCOCC2)CC1	REAL250004863539	0	39	-1.0	-50.75	316.30	2.48	-48.27
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)OC)CC1	REAL250004863540	0	38	-1.0	-51.90	306.79	3.87	-48.03
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NC=CS2)CC1	REAL250004863541	0	28	-1.0	-51.28	265.90	2.35	-48.93
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C#N)=C2)CC1	REAL250004863542	0	33	-1.0	-44.24	296.64	4.13	-40.11
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)CC1	REAL250004863543	0	35	-1.0	-40.71	297.05	4.20	-36.51
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(CC)OC)CC1	REAL250004863544	0	38	-1.0	-54.51	316.72	2.95	-51.56
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)C2)CC1	REAL250004863545	0	35	-1.0	-50.16	308.09	4.06	-46.10
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)CC1	REAL250004863546	0	43	0.0	-42.87	336.13	4.41	-38.46
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C)CC1	REAL250004863546	1	42	-1.0	-43.79	334.03	3.43	-40.36
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(CC)OC=C2)CC1	REAL250004863547	0	35	-1.0	-52.79	297.64	4.38	-48.41
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCCOC2)CC1	REAL250004863548	0	39	-1.0	-51.19	315.41	3.64	-47.55
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CC=N2)CC1	REAL250004863549	0	36	-1.0	-51.40	322.09	2.03	-49.37
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)CC1	REAL250004863550	0	36	-1.0	-58.36	299.61	4.89	-53.47
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCOCC2C)CC1	REAL250004863551	0	39	-1.0	-48.65	316.74	2.61	-46.04
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NSC(C)=C2)CC1	REAL250004863552	0	31	-1.0	-56.76	296.11	2.36	-54.40
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)OC=C2)CC1	REAL250004863553	0	38	-1.0	-53.54	317.69	5.01	-48.53
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(CC)=C2)CC1	REAL250004863554	0	37	-1.0	-53.18	327.08	3.83	-49.35
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COC(C3CC3)=N2)CC1	REAL250004863555	0	35	-1.0	-56.46	319.88	0.94	-55.52
C=CCC1(S(=O)(=O)[N-]C(=O)C2(SC)CCC2)CC1	REAL250004863556	0	36	-1.0	-47.04	312.87	5.21	-41.83
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)=O)O2)CC1	REAL250004863557	0	34	-1.0	-48.11	308.09	3.75	-44.36
C=CCC1(S(=O)(=O)[N-]C(=O)CCOCC(F)F)CC1	REAL250004863558	0	35	-1.0	-50.10	320.23	2.23	-47.87
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2C)CC1	REAL250004863559	0	40	-1.0	-46.92	326.46	4.94	-41.98
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(F)F)CC1	REAL250004863560	0	31	-1.0	-48.50	285.85	2.91	-45.59
C=CCC1(S(=O)(=O)[N-]C(=O)C(=CC)CC)CC1	REAL250004863561	0	35	-1.0	-53.45	303.11	3.95	-49.50
C=CCC1(S(=O)(=O)[N-]C(=O)CC2OCCCO2)CC1	REAL250004863562	0	37	-1.0	-53.03	316.87	2.14	-50.89
C=CCC1(S(=O)(=O)[N-]C(=O)CC2OCCO2)CC1	REAL250004863563	0	34	-1.0	-53.63	298.67	1.23	-52.40
C=CCC1(S(=O)(=O)[N-]C(=O)C(OC)C2CC2)CC1	REAL250004863564	0	36	-1.0	-52.53	308.47	4.26	-48.27
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)CC1	REAL250004863565	0	34	-1.0	-52.20	306.06	3.24	-48.96
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)CC1	REAL250004863566	0	34	-1.0	-46.64	301.78	3.26	-43.38
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C#N)N(C)N=C2)CC1	REAL250004863567	0	33	-1.0	-51.86	297.74	2.67	-49.19
C=CCC1(S(=O)(=O)[N-]C(=O)C2(OC)CCCC2)CC1	REAL250004863568	0	39	-1.0	-48.91	320.11	3.42	-45.49
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)C=C2)CC1	REAL250004863569	0	37	-1.0	-57.86	323.28	6.02	-51.84
C=CCC1(S(=O)(=O)[N-]C(=O)C(OC)C(C)CC)CC1	REAL250004863570	0	41	-1.0	-53.42	337.89	3.77	-49.65
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(OC)=N2)CC1	REAL250004863571	0	34	-1.0	-53.32	308.60	-0.75	-54.07
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)CC1	REAL250004863572	0	36	-1.0	-49.32	298.93	2.81	-46.51
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)OC=C2)CC1	REAL250004863573	0	29	-1.0	-51.76	272.91	3.41	-48.35
C=CCC1(S(=O)(=O)[N-]C(=O)C2(SC)CC2)CC1	REAL250004863574	0	33	-1.0	-48.26	304.03	4.50	-43.76
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(C)CC)CC1	REAL250004863575	0	40	-1.0	-49.74	330.49	4.59	-45.15
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C3CCCC3=CO2)CC1	REAL250004863576	0	36	-1.0	-58.87	316.99	4.03	-54.84
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCOC2CC)CC1	REAL250004863577	0	39	-1.0	-47.88	326.72	3.53	-44.35
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2C)CC1	REAL250004863578	0	36	-1.0	-51.92	304.86	3.01	-48.91
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)CC1	REAL250004863579	0	38	-1.0	-49.69	299.37	4.79	-44.90
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CSC(C)=C2)CC1	REAL250004863580	0	32	-1.0	-54.63	301.97	4.41	-50.22
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C(C)=CO2)CC1	REAL250004863581	0	35	-1.0	-56.20	309.69	3.39	-52.81
C=CCC1(S(=O)(=O)[N-]C(=O)COC(F)F)CC1	REAL250004863582	0	29	-1.0	-50.35	276.01	1.49	-48.86
C=CCC1(S(=O)(=O)[N-]C(=O)C2(COC)CCC2)CC1	REAL250004863583	0	39	-1.0	-47.54	317.85	3.97	-43.57
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COC(CCC)=N2)CC1	REAL250004863584	0	37	-1.0	-55.48	331.40	0.89	-54.59
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)CC1	REAL250004863585	0	31	-1.0	-53.84	287.92	0.25	-53.59
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2C)CC1	REAL250004863586	0	35	-1.0	-57.22	315.46	3.54	-53.68
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)C=CO2)CC1	REAL250004863587	0	38	-1.0	-54.43	320.91	5.03	-49.40
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CSC)CC1	REAL250004863588	0	38	-1.0	-48.41	331.94	4.13	-44.28
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)CC1	REAL250004863589	0	39	-1.0	-51.30	322.02	4.60	-46.70
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)SC=C2)CC1	REAL250004863590	0	32	-1.0	-53.12	296.86	4.12	-49.00
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=NN(C)N=C2)CC1	REAL250004863591	0	37	-1.0	-51.19	329.96	1.83	-49.36
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)CC1	REAL250004863592	0	39	-1.0	-51.21	322.98	5.08	-46.13
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CN=C2)CC1	REAL250004863593	0	36	-1.0	-47.24	315.62	4.58	-42.66
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC)CC1	REAL250004863594	0	35	-1.0	-51.42	297.89	5.01	-46.41
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC2(F)F)CC1	REAL250004863595	0	29	-1.0	-49.87	273.70	2.85	-47.02
C=CCC1(S(=O)(=O)[N-]C(=O)CCCC(=O)C2CC2)CC1	REAL250004863596	0	40	-1.0	-58.29	349.00	4.94	-53.35
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)CC1	REAL250004863597	0	41	-1.0	-51.57	318.35	5.70	-45.87
C=CCC1(S(=O)(=O)[N-]C(=O)CSC(F)F)CC1	REAL250004863598	0	29	-1.0	-48.61	287.91	2.71	-45.90
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)CC1	REAL250004863599	0	41	-1.0	-51.47	338.64	6.33	-45.14
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C(C)C2)CC1	REAL250004863600	0	44	-1.0	-51.15	344.79	6.42	-44.73
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCO[C@H]2C=C)CC1	REAL250004863601	0	37	-1.0	-52.14	319.82	2.62	-49.52
C=CCC1(S(=O)(=O)[N-]C(=O)CCCC(C)C)CC1	REAL250004863602	0	40	-1.0	-49.81	333.76	4.71	-45.10
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC2CCC)CC1	REAL250004863603	0	44	-1.0	-53.99	359.05	5.70	-48.29
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CSC(C#N)=C2)CC1	REAL250004863604	0	30	-1.0	-50.88	300.97	3.62	-47.26
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NSC=C2)CC1	REAL250004863605	0	28	-1.0	-53.39	263.95	2.65	-50.74
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC2CC)CC1	REAL250004863606	0	41	-1.0	-53.57	336.30	4.95	-48.62
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004863607	0	34	-1.0	-55.15	312.31	3.35	-51.80
C=CCC1(S(=O)(=O)[N-]C(=O)C=C(C)CC)CC1	REAL250004863608	0	35	-1.0	-51.94	303.65	3.92	-48.02
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)CC1	REAL250004863609	0	37	-1.0	-53.09	321.38	2.57	-50.52
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCC3=C2)CC1	REAL250004863610	0	36	-1.0	-62.41	307.35	3.77	-58.64
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)CC1	REAL250004863611	0	41	-1.0	-53.21	328.55	5.04	-48.17
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)NC(C#N)=C2)CC1	REAL250004863612	0	34	-1.0	-49.01	300.52	3.52	-45.49
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C3CCCN3N=C2)CC1	REAL250004863613	0	36	-1.0	-56.30	303.10	3.37	-52.93
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C=C)CC1	REAL250004863614	0	35	-1.0	-49.22	288.81	4.41	-44.81
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F)CC1	REAL250004863615	0	37	-1.0	-57.10	315.20	3.67	-53.43
C=CCC1(S(=O)(=O)[N-]C(=O)CSC2CC2)CC1	REAL250004863616	0	33	-1.0	-52.13	306.66	3.96	-48.17
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=NN(C)C=C2)CC1	REAL250004863617	0	38	-1.0	-55.09	335.92	3.36	-51.73
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=C(C)N(C)N=C2)CC1	REAL250004863618	0	38	-1.0	-54.66	332.89	3.03	-51.63
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)CC1	REAL250004863619	0	36	-1.0	-51.86	307.90	5.78	-46.08
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(CC)N=C2)CC1	REAL250004863620	0	34	-1.0	-52.02	300.19	2.14	-49.88
C=CCC1(S(=O)(=O)[N-]C(=O)CCNC(=O)NC)CC1	REAL250004863621	0	37	-1.0	-57.17	327.35	-1.15	-58.32
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004863622	0	38	-1.0	-51.03	321.32	4.18	-46.85
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC2CC)CC1	REAL250004863623	0	35	-1.0	-52.02	304.99	4.10	-47.92
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)CC1	REAL250004863624	0	34	-1.0	-55.42	299.83	3.30	-52.12
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=NN2CC)CC1	REAL250004863625	0	34	-1.0	-50.07	300.69	2.12	-47.95
C=CCC1(S(=O)(=O)[N-]C(=O)CCCC#N)CC1	REAL250004863626	0	32	-1.0	-52.91	294.04	3.16	-49.75
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(CC)N=C2C)CC1	REAL250004863627	0	37	-1.0	-52.26	318.84	2.69	-49.57
C=CCC1(S(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)CC1	REAL250004863628	0	36	-1.0	-49.75	302.42	5.35	-44.40
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2CC3)CC1	REAL250004863629	0	42	-1.0	-51.21	322.91	6.14	-45.07
C=CCC1(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)CC1	REAL250004863630	0	33	-1.0	-58.42	299.51	3.39	-55.03
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CS2)CC1	REAL250004863631	0	32	-1.0	-53.15	288.26	4.48	-48.67
C=CCC1(S(=O)(=O)[N-]C(=O)C(CCC)OC)CC1	REAL250004863632	0	38	-1.0	-52.80	325.15	3.39	-49.41
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)CC1	REAL250004863633	0	32	-1.0	-59.72	283.45	2.94	-56.78
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)OC=N2)CC1	REAL250004863634	0	35	-1.0	-58.36	316.20	0.97	-57.39
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(F)C=CS2)CC1	REAL250004863635	0	29	-1.0	-58.52	285.46	3.19	-55.33
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)COC)CC1	REAL250004863636	0	41	-1.0	-50.27	339.19	2.79	-47.48
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CCC)CC1	REAL250004863637	0	38	-1.0	-51.89	326.48	4.88	-47.01
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CS2)CC1	REAL250004863638	0	28	-1.0	-52.44	275.32	1.27	-51.17
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(OC)C2CC2)CC1	REAL250004863639	0	39	-1.0	-52.51	323.76	3.82	-48.69
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=N2)CC1	REAL250004863640	0	34	-1.0	-56.69	306.41	0.14	-56.55
C=CCC1(S(=O)(=O)[N-]C(=O)CCCC2CC2)CC1	REAL250004863641	0	38	-1.0	-49.72	326.31	4.99	-44.73
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=NC=CC=N2)CC1	REAL250004863642	0	36	-1.0	-54.56	315.96	3.77	-50.79
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C(C)C)N=N2)CC1	REAL250004863643	0	37	-1.0	-55.64	328.90	1.79	-53.85
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)CC1	REAL250004863644	0	41	-1.0	-48.83	328.45	4.85	-43.98
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(CC)O2)CC1	REAL250004863645	0	37	-1.0	-50.90	318.36	1.85	-49.05
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)N=CO2)CC1	REAL250004863646	0	35	-1.0	-54.46	315.85	1.03	-53.43
C=CCC1(S(=O)(=O)[N-]C(=O)C2(F)CCCCC2)CC1	REAL250004863647	0	38	-1.0	-51.51	319.33	4.26	-47.25
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=N2)CC1	REAL250004863648	0	32	-1.0	-52.41	295.32	3.86	-48.55
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCSC2)CC1	REAL250004863649	0	36	-1.0	-47.63	306.57	5.05	-42.58
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN3CCOC3=C2)CC1	REAL250004863650	0	34	-1.0	-59.79	307.81	-0.19	-59.98
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CC2C)CC1	REAL250004863651	0	35	-1.0	-49.93	296.89	4.99	-44.94
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)CC1	REAL250004863652	0	31	-1.0	-53.63	278.76	1.46	-52.17
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C2CC2)CC1	REAL250004863653	0	35	-1.0	-51.16	317.40	3.72	-47.44
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)CC1	REAL250004863654	0	32	-1.0	-45.63	280.99	4.57	-41.06
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)N=C2)CC1	REAL250004863655	0	37	-1.0	-51.35	328.15	3.68	-47.67
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004863656	0	36	-1.0	-49.60	315.62	4.17	-45.43
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CCOC)CC1	REAL250004863657	0	41	-1.0	-52.48	327.86	3.56	-48.92
C=CCC1(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)CC1	REAL250004863658	0	33	-1.0	-49.27	291.73	1.12	-48.15
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)CC1	REAL250004863659	0	35	-1.0	-51.03	306.72	4.08	-46.95
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(CC)N(C)C=C2)CC1	REAL250004863660	0	39	-1.0	-61.68	335.78	4.91	-56.77
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)CC1	REAL250004863661	0	38	-1.0	-51.61	314.06	4.88	-46.73
C=CCC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)CC1	REAL250004863662	0	41	-1.0	-48.62	322.29	5.81	-42.81
C=CCC1(S(=O)(=O)[N-]C(=O)CCCCCC#N)CC1	REAL250004863663	0	38	-1.0	-54.68	337.04	4.72	-49.96
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(OCC)C2)CC1	REAL250004863664	0	39	-1.0	-51.19	331.56	3.22	-47.97
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CC3CCC2O3)CC1	REAL250004863665	0	40	-1.0	-51.52	329.31	2.99	-48.53
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CCC2)CC1	REAL250004863666	0	42	-1.0	-51.19	334.20	5.83	-45.36
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CCC(C)(C)CC2)CC1	REAL250004863667	0	42	-1.0	-54.99	340.84	5.35	-49.64
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)CC1	REAL250004863668	0	39	-1.0	-54.75	325.79	5.02	-49.73
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)CC1	REAL250004863669	0	33	-1.0	-54.23	291.06	2.91	-51.32
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CC1	REAL250004863670	0	37	-1.0	-55.01	294.77	2.92	-52.09
C=CCC1(S(=O)(=O)[N-]C(=O)CCCCC(C)C)CC1	REAL250004863671	0	43	-1.0	-49.33	355.25	5.49	-43.84
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)CC1	REAL250004863672	0	39	-1.0	-50.50	319.35	2.79	-47.71
C=CCC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)CC1	REAL250004863673	0	38	-1.0	-53.32	304.93	4.42	-48.90
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)CC1	REAL250004863674	0	38	-1.0	-51.14	318.88	4.49	-46.65
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC)CC(F)F)CC1	REAL250004863675	0	37	-1.0	-45.17	319.63	4.11	-41.06
C=CCC1(S(=O)(=O)[N-]C(=O)COC(C)(C)CC)CC1	REAL250004863676	0	41	-1.0	-53.87	337.38	3.88	-49.99
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C(C)(C)C)C2)CC1	REAL250004863677	0	44	-1.0	-52.32	349.80	5.59	-46.73
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2C)CC1	REAL250004863678	0	35	-1.0	-59.66	301.87	3.58	-56.08
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC)CC(C)C)CC1	REAL250004863679	0	43	-1.0	-51.25	345.09	4.94	-46.31
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)CC2)CC1	REAL250004863680	0	40	-1.0	-47.60	330.45	3.69	-43.91
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=NN2C)CC1	REAL250004863681	0	35	-1.0	-53.48	301.95	3.30	-50.18
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)COC)CC1	REAL250004863682	0	41	-1.0	-48.41	336.49	2.88	-45.53
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(F)CC2)CC1	REAL250004863683	0	38	-1.0	-47.97	320.23	4.51	-43.46
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(CC)=N2)CC1	REAL250004863684	0	37	-1.0	-59.38	328.40	3.67	-55.71
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(C)=N2)CC1	REAL250004863685	0	37	-1.0	-60.24	323.66	3.47	-56.77
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CC(F)(F)C2)CC1	REAL250004863686	0	35	-1.0	-48.56	312.85	4.11	-44.45
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CC=C)CCCC2)CC1	REAL250004863687	0	42	-1.0	-45.32	340.46	6.82	-38.50
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(OC)N(C)N=C2)CC1	REAL250004863688	0	36	-1.0	-54.96	311.61	1.90	-53.06
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1	REAL250004863689	0	31	-1.0	-45.13	284.05	3.93	-41.20
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)CC1	REAL250004863690	0	37	-1.0	-51.24	303.07	5.53	-45.71
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(CCC)NC=C2)CC1	REAL250004863691	0	39	-1.0	-57.72	322.84	4.77	-52.95
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC(C)C)OC)CC1	REAL250004863692	0	41	-1.0	-53.00	340.03	4.14	-48.86
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)CC1	REAL250004863693	0	39	-1.0	-51.59	318.93	5.18	-46.41
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC23CC3)CC1	REAL250004863694	0	33	-1.0	-51.60	286.70	5.01	-46.59
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2C)CC1	REAL250004863695	0	35	-1.0	-52.26	311.04	4.81	-47.45
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)CC1	REAL250004863696	0	32	-1.0	-51.56	292.66	3.45	-48.11
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)N2C=CC=N2)CC1	REAL250004863697	0	38	-1.0	-49.17	328.67	3.29	-45.88
C=CCC1(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)CC1	REAL250004863698	0	33	-1.0	-50.35	287.14	4.75	-45.60
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC2C)CC1	REAL250004863699	0	41	-1.0	-50.64	324.25	4.63	-46.01
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC(F)C2)CC1	REAL250004863700	0	38	-1.0	-50.41	315.46	5.52	-44.89
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)Cl)CC1	REAL250004863701	0	32	-1.0	-50.49	302.11	3.78	-46.71
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC2F)CC1	REAL250004863702	0	32	-1.0	-55.65	286.63	3.44	-52.21
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(=C)C)CC1	REAL250004863703	0	38	-1.0	-48.49	304.99	4.89	-43.60
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)=C(C)C2)CC1	REAL250004863704	0	42	-1.0	-52.14	341.50	5.67	-46.47
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)CC1	REAL250004863705	0	39	-1.0	-52.63	327.14	4.94	-47.69
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(OC)=CC=N2)CC1	REAL250004863706	0	35	-1.0	-59.49	314.75	1.64	-57.85
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(CC)C=C2)CC1	REAL250004863707	0	35	-1.0	-62.70	314.34	2.73	-59.97
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)CC1	REAL250004863708	0	39	-1.0	-52.54	330.60	5.15	-47.39
C=CCC1(S(=O)(=O)[N-]C(=O)C2(OC)CC2)CC1	REAL250004863709	0	33	-1.0	-46.32	292.36	2.34	-43.98
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)CC1	REAL250004863710	0	34	-1.0	-48.50	299.42	2.73	-45.77
C=CCC1(S(=O)(=O)[N-]C(=O)CC2(COC)CC2)CC1	REAL250004863711	0	39	-1.0	-51.25	327.14	3.97	-47.28
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)CC1	REAL250004863712	0	35	-1.0	-59.69	313.73	2.63	-57.06
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)CC1	REAL250004863713	0	35	-1.0	-53.49	301.91	3.78	-49.71
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2(CC=C)CC2)N=N1	REAL250004863714	0	35	-1.0	-53.05	313.14	2.88	-50.17
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)(C)C)CC1	REAL250004863715	0	44	-1.0	-52.29	361.65	5.82	-46.47
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)O2)CC1	REAL250004863716	0	33	-1.0	-52.84	304.58	2.57	-50.27
C=CCC1(S(=O)(=O)[N-]C(=O)CCCCC#N)CC1	REAL250004863717	0	35	-1.0	-49.76	315.54	3.94	-45.82
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CF)CC2)CC1	REAL250004863718	0	32	-1.0	-48.34	287.33	3.31	-45.03
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)=CC2=CC=CO2)CC1	REAL250004863719	0	36	-1.0	-51.59	316.95	5.29	-46.30
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)CC1	REAL250004863720	0	41	-1.0	-50.92	333.46	5.65	-45.27
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)NC=C2)CC1	REAL250004863721	0	39	-1.0	-58.09	321.48	4.57	-53.52
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)CC1	REAL250004863722	0	39	-1.0	-52.84	331.94	5.40	-47.44
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)CC1	REAL250004863723	0	40	-1.0	-51.12	307.76	5.71	-45.41
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)N2C=CN=C2)CC1	REAL250004863724	0	38	-1.0	-45.22	329.27	4.77	-40.45
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=NN(CC)C=C2)CC1	REAL250004863725	0	38	-1.0	-59.90	335.27	3.49	-56.41
C=CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)CC1	REAL250004863726	0	34	-1.0	-48.76	291.33	2.83	-45.93
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC2C2CCCC2)CC1	REAL250004863727	0	42	-1.0	-52.54	340.89	6.84	-45.70
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CCC)CC1	REAL250004863728	0	40	-1.0	-51.62	327.89	4.34	-47.28
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC2COC3(C)C)CC1	REAL250004863729	0	40	-1.0	-45.16	325.44	4.01	-41.15
C=CCC1(S(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C)CC1	REAL250004863730	0	41	-1.0	-52.72	336.72	4.80	-47.92
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)N=N2)CC1	REAL250004863731	0	35	-1.0	-57.56	315.25	2.85	-54.71
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)CC1	REAL250004863732	0	36	-1.0	-52.32	305.85	4.43	-47.89
C=CCC1(S(=O)(=O)[N-]C(=O)C=C(C)C2=CC=CO2)CC1	REAL250004863733	0	36	-1.0	-51.10	314.06	5.12	-45.98
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)CC1	REAL250004863734	0	39	-1.0	-51.59	315.98	5.99	-45.60
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CF)C=C2)CC1	REAL250004863735	0	35	-1.0	-55.79	317.15	5.03	-50.76
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2CC2(F)F)CC1	REAL250004863736	0	35	-1.0	-50.61	316.85	4.35	-46.26
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CO2)CC1	REAL250004863737	0	35	-1.0	-52.65	313.01	3.64	-49.01
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCN23)CC1	REAL250004863738	0	36	-1.0	-62.30	313.69	3.92	-58.38
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(F)CCCC)CC1	REAL250004863739	0	40	-1.0	-49.12	338.45	4.68	-44.44
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)N=C2N)CC1	REAL250004863740	0	35	-1.0	-47.61	311.04	1.24	-46.37
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)CC2=CC=CO2)CC1	REAL250004863741	0	38	-1.0	-49.68	331.84	4.36	-45.32
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)CC1	REAL250004863742	0	38	-1.0	-50.88	308.89	5.02	-45.86
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2CC)CC1	REAL250004863743	0	39	-1.0	-53.36	316.76	4.58	-48.78
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=N2)CC1	REAL250004863744	0	35	-1.0	-56.09	318.36	1.93	-54.16
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C(C)(F)F)CC2)CC1	REAL250004863745	0	35	-1.0	-49.29	311.66	4.06	-45.23
C=CCC1(S(=O)(=O)[N-]C(=O)COCC(F)F)CC1	REAL250004863746	0	32	-1.0	-58.03	299.28	2.40	-55.63
C=CCC1(S(=O)(=O)[N-]C(=O)C=CCCC)CC1	REAL250004863747	0	35	-1.0	-51.97	307.86	4.03	-47.94
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC=C(C)CC2)CC1	REAL250004863748	0	42	-1.0	-50.26	341.32	5.91	-44.35
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)CC1	REAL250004863749	0	31	-1.0	-59.84	278.88	3.64	-56.20
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COC=C2C)CC1	REAL250004863750	0	32	-1.0	-55.73	290.77	2.76	-52.97
C=CCC1(S(=O)(=O)[N-]C(=O)C(COC)OC)CC1	REAL250004863751	0	36	-1.0	-51.04	315.18	1.29	-49.75
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)C2=CC=CO2)CC1	REAL250004863752	0	38	-1.0	-48.88	330.53	4.32	-44.56
C=CCC1(S(=O)(=O)[N-]C(=O)C(CCC)OCC)CC1	REAL250004863753	0	41	-1.0	-52.44	349.13	4.40	-48.04
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(OC)C2)CC1	REAL250004863754	0	36	-1.0	-51.41	309.71	2.26	-49.15
C=CCC1(S(=O)(=O)[N-]C(=O)C(OCC)C2CC2)CC1	REAL250004863755	0	39	-1.0	-53.57	335.71	4.48	-49.09
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CS2)CC1	REAL250004863756	0	33	-1.0	-53.12	311.89	4.45	-48.67
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=C2)CC1	REAL250004863757	0	36	-1.0	-53.22	309.03	4.11	-49.11
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)CC1	REAL250004863758	0	31	-1.0	-54.87	295.21	2.02	-52.85
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)CC1	REAL250004863759	0	31	-1.0	-49.67	284.83	-1.65	-51.32
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC3(CC3)C2)CC1	REAL250004863760	0	42	-1.0	-51.48	338.16	6.63	-44.85
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CCC)CC1	REAL250004863761	0	38	-1.0	-52.23	327.30	4.22	-48.01
C=CCC1(S(=O)(=O)[N-]C(=O)CN2C=NC=C2C)CC1	REAL250004863762	0	35	-1.0	-50.96	313.47	4.36	-46.60
C=CCC1(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)CC1	REAL250004863762	1	36	0.0	-45.28	316.89	4.88	-40.40
C=CCC1(S(=O)(=O)[N-]C(=O)C2(OCC)CCC2)CC1	REAL250004863763	0	39	-1.0	-49.33	323.96	4.05	-45.28
C=CCC1(S(=O)(=O)[N-]C(=O)C(OC)C2CCC2)CC1	REAL250004863764	0	39	-1.0	-51.91	329.59	4.48	-47.43
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)CC1	REAL250004863765	0	34	-1.0	-50.43	290.73	2.96	-47.47
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)CC1	REAL250004863766	0	36	-1.0	-52.01	304.09	4.60	-47.41
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC3(CC3)CC2)CC1	REAL250004863767	0	42	-1.0	-52.09	345.10	5.65	-46.44
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)CC1	REAL250004863768	0	36	-1.0	-52.12	310.63	4.48	-47.64
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=CN(C)N=N2)CC1	REAL250004863769	0	37	-1.0	-55.27	329.89	2.14	-53.13
C=CCC1(S(=O)(=O)[N-]C(=O)CN2N=CC=C2C)CC1	REAL250004863770	0	35	-1.0	-53.78	313.68	2.78	-51.00
C=CCC1(S(=O)(=O)[N-]C(=O)C(OCC)C(C)C)CC1	REAL250004863771	0	41	-1.0	-53.96	342.46	4.08	-49.88
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C)CC1	REAL250004863772	0	38	-1.0	-40.72	316.19	1.86	-38.86
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C)CC1	REAL250004863773	0	31	-1.0	-49.22	285.66	2.15	-47.07
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CON=C2CC)CC1	REAL250004863774	0	34	-1.0	-49.54	307.14	2.88	-46.66
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CO2)CC1	REAL250004863775	0	36	-1.0	-50.79	316.97	5.39	-45.40
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC)NC(C)=O)CC1	REAL250004863776	0	38	-1.0	-47.79	324.60	1.01	-46.78
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)CC1	REAL250004863777	0	32	-1.0	-52.01	290.08	3.03	-48.98
C=CCC1(S(=O)(=O)[N-]C(=O)C2COC(=O)N2C)CC1	REAL250004863778	0	34	-1.0	-48.96	287.75	1.75	-47.21
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C(C)C)CC1	REAL250004863779	0	37	-1.0	-48.51	313.86	4.21	-44.30
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C)S2)CC1	REAL250004863780	0	35	-1.0	-52.98	305.31	5.25	-47.73
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)CC1	REAL250004863781	0	39	-1.0	-53.12	309.45	5.75	-47.37
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCC2)CC1	REAL250004863782	0	35	-1.0	-56.66	308.31	3.88	-52.78
C=CCC1(S(=O)(=O)[N-]C(=O)[C@]23CCC[C@H]2OCC3)CC1	REAL250004863783	0	40	-1.0	-50.24	322.25	4.10	-46.14
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)OCC)CC1	REAL250004863784	0	38	-1.0	-54.53	320.03	3.22	-51.31
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)CC1	REAL250004863785	0	39	-1.0	-53.66	330.50	5.25	-48.41
C=CCC1(S(=O)(=O)[N-]C(=O)C2(F)CCOCC2)CC1	REAL250004863786	0	36	-1.0	-47.84	307.61	2.76	-45.08
C=CCC1(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)CC1	REAL250004863787	0	39	-1.0	-52.87	327.81	5.14	-47.73
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)CC1	REAL250004863788	0	39	-1.0	-52.67	318.40	5.80	-46.87
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC3CCC2C3)CC1	REAL250004863789	0	42	-1.0	-53.33	317.51	5.93	-47.40
C=CCC1(S(=O)(=O)[N-]C(=O)C(C#N)(CC)CC)CC1	REAL250004863790	0	38	-1.0	-47.18	323.46	3.62	-43.56
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)CC1	REAL250004863791	0	30	-1.0	-53.77	269.42	2.30	-51.47
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2OC)CC1	REAL250004863792	0	35	-1.0	-61.70	301.82	3.97	-57.73
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)OC2C)CC1	REAL250004863793	0	39	-1.0	-48.39	320.77	3.64	-44.75
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC2C2CC23)CC1	REAL250004863794	0	40	-1.0	-50.50	307.94	5.79	-44.71
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(CC)N=C2C)CC1	REAL250004863795	0	38	-1.0	-55.77	333.23	3.33	-52.44
C=CCC1(S(=O)(=O)[N-]C(=O)C=CCOC)CC1	REAL250004863796	0	33	-1.0	-53.24	298.63	1.53	-51.71
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2F)CC1	REAL250004863797	0	34	-1.0	-57.52	307.46	3.39	-54.13
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(F)C=C2C)CC1	REAL250004863798	0	34	-1.0	-46.47	307.48	2.94	-43.53
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)CC1	REAL250004863799	0	30	-1.0	-46.73	278.65	3.36	-43.37
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)CC1	REAL250004863800	0	31	-1.0	-57.45	284.90	2.00	-55.45
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)CC1	REAL250004863801	0	39	-1.0	-51.59	328.95	5.43	-46.16
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(CC)N=C2)CC1	REAL250004863802	0	38	-1.0	-54.85	330.93	3.21	-51.64
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)CC1	REAL250004863803	0	40	-1.0	-55.74	320.47	4.84	-50.90
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)CC1	REAL250004863804	0	30	-1.0	-55.45	282.85	-0.20	-55.65
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C3CC3)O2)CC1	REAL250004863805	0	35	-1.0	-54.88	319.54	1.65	-53.23
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CN=C(C)O2)CC1	REAL250004863806	0	34	-1.0	-52.99	309.12	0.46	-52.53
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC2CC)CC1	REAL250004863807	0	44	-1.0	-54.53	347.88	5.34	-49.19
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=N2)CC1	REAL250004863808	0	34	-1.0	-53.59	311.56	3.33	-50.26
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CO2)CC1	REAL250004863809	0	32	-1.0	-55.86	293.49	2.80	-53.06
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)CC1	REAL250004863810	0	36	-1.0	-65.58	310.31	1.32	-64.26
C=CCC1(S(=O)(=O)[N-]C(=O)C2CNC(=O)N2C)CC1	REAL250004863811	0	35	-1.0	-51.28	300.09	0.50	-50.78
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)CC1	REAL250004863812	0	32	-1.0	-51.31	275.76	3.22	-48.09
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(=O)N(C)C=N2)CC1	REAL250004863813	0	34	-1.0	-60.66	300.03	3.83	-56.83
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC)CCC)CC1	REAL250004863814	0	40	-1.0	-51.14	329.25	4.59	-46.55
C=CCC1(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)CC1	REAL250004863815	0	37	-1.0	-55.08	327.85	5.50	-49.58
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)CC1	REAL250004863816	0	39	-1.0	-50.55	319.87	4.92	-45.63
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(CC)C=C2)CC1	REAL250004863817	0	39	-1.0	-60.86	335.54	5.07	-55.79
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(F)(F)C2)CC1	REAL250004863818	0	35	-1.0	-51.94	297.10	4.61	-47.33
C=CCC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)CC1	REAL250004863819	0	36	-1.0	-47.97	299.34	1.10	-46.87
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CSC=C2)CC1	REAL250004863820	0	33	-1.0	-52.53	304.63	5.26	-47.27
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)CC1	REAL250004863821	0	39	-1.0	-50.14	329.19	6.58	-43.56
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C=C)CC1	REAL250004863822	0	38	-1.0	-46.76	306.43	4.98	-41.78
C=CCC1(S(=O)(=O)[N-]C(=O)COC2CC2)CC1	REAL250004863823	0	33	-1.0	-54.48	296.49	2.81	-51.67
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)CC1	REAL250004863824	0	36	-1.0	-55.73	309.01	2.86	-52.87
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCO[C@H]2C2CC2)CC1	REAL250004863825	0	40	-1.0	-50.27	334.43	4.39	-45.88
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(=C)CC2)CC1	REAL250004863826	0	39	-1.0	-50.54	326.24	4.86	-45.68
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC=CCCC2)CC1	REAL250004863827	0	42	-1.0	-50.61	331.80	5.86	-44.75
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CC2)CC1	REAL250004863828	0	36	-1.0	-44.60	310.10	5.04	-39.56
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=NC=C2C)CC1	REAL250004863829	0	34	-1.0	-45.86	297.63	3.50	-42.36
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C2CCCO2)CC1	REAL250004863830	0	39	-1.0	-57.41	323.36	3.54	-53.87
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)CC1	REAL250004863831	0	39	-1.0	-52.83	323.24	5.08	-47.75
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)CC1	REAL250004863832	0	36	-1.0	-52.18	304.31	4.92	-47.26
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C(=O)OC)CC1	REAL250004863833	0	35	-1.0	-59.77	307.41	4.63	-55.14
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C(=C)C)CC1	REAL250004863834	0	40	-1.0	-50.62	325.32	3.87	-46.75
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)CC1	REAL250004863835	0	39	-1.0	-52.39	321.78	4.92	-47.47
C#CCSCC(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004863836	0	31	-1.0	-52.09	302.00	3.72	-48.37
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)CC1	REAL250004863837	0	30	-1.0	-62.19	280.64	1.50	-60.69
C=CCC1(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)CC1	REAL250004863838	0	35	-1.0	-50.36	300.20	3.19	-47.17
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2OC)CC1	REAL250004863839	0	36	-1.0	-62.66	325.54	0.27	-62.39
C=CCC1(S(=O)(=O)[N-]C(=O)C2C(C)C2OCC)CC1	REAL250004863840	0	39	-1.0	-55.51	323.17	4.30	-51.21
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)N2C)CC1	REAL250004863841	0	36	-1.0	-52.40	320.81	2.84	-49.56
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CON=C2)CC1	REAL250004863842	0	31	-1.0	-48.69	286.69	2.26	-46.43
C=CCC1(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)CC1	REAL250004863843	0	33	-1.0	-46.93	302.63	2.03	-44.90
C=CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)CC1	REAL250004863844	0	36	-1.0	-53.10	300.55	5.36	-47.74
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)C=N2)CC1	REAL250004863845	0	36	-1.0	-60.19	319.07	5.75	-54.44
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)CC1	REAL250004863846	0	39	-1.0	-50.60	323.65	5.02	-45.58
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC[C@@H]3C[C@@H]3CC2)CC1	REAL250004863847	0	42	-1.0	-51.96	336.86	5.60	-46.36
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)CC1	REAL250004863848	0	36	-1.0	-50.75	307.14	4.19	-46.56
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CCCC)CC2)CC1	REAL250004863849	0	41	-1.0	-53.69	345.91	5.47	-48.22
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=NOC(C)=C2)CC1	REAL250004863850	0	34	-1.0	-57.82	307.88	3.05	-54.77
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=NO2)CC1	REAL250004863851	0	34	-1.0	-51.15	308.63	3.05	-48.10
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C=C)CC)CC1	REAL250004863852	0	38	-1.0	-48.29	323.24	4.44	-43.85
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=NOC(C)=C2)CC1	REAL250004863853	0	37	-1.0	-52.08	330.01	3.78	-48.30
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCO[C@H]2CC)CC1	REAL250004863854	0	39	-1.0	-48.60	329.00	2.78	-45.82
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(OC)=NC=N2)CC1	REAL250004863855	0	34	-1.0	-52.28	312.33	0.56	-51.72
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(OC)=N2)CC1	REAL250004863856	0	34	-1.0	-54.69	312.17	-1.21	-55.90
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F)CC1	REAL250004863857	0	37	-1.0	-45.55	307.74	4.75	-40.80
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)N2C)CC1	REAL250004863858	0	36	-1.0	-51.22	311.40	1.78	-49.44
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)CC1	REAL250004863859	0	29	-1.0	-47.08	268.52	3.19	-43.89
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC2F)CC1	REAL250004863860	0	38	-1.0	-53.14	318.50	5.11	-48.03
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)C(C)(C)C2(C)C)CC1	REAL250004863861	0	44	-1.0	-54.33	346.84	4.97	-49.36
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NC=C(C)C=C2C)CC1	REAL250004863862	0	37	-1.0	-54.83	312.61	4.77	-50.06
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)CC1	REAL250004863863	0	36	-1.0	-50.79	304.78	4.44	-46.35
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C(C)C)COC2)CC1	REAL250004863864	0	39	-1.0	-50.54	323.72	2.25	-48.29
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)C=N2)CC1	REAL250004863865	0	37	-1.0	-59.88	323.75	3.51	-56.37
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2(CC=C)CC2)C=N1	REAL250004863866	0	36	-1.0	-52.33	313.68	4.00	-48.33
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)CC2)CC1	REAL250004863867	0	44	-1.0	-49.17	345.53	6.12	-43.05
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)CC1	REAL250004863868	0	34	-1.0	-62.68	307.74	1.41	-61.27
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC(C)=NO2)CC1	REAL250004863869	0	37	-1.0	-47.95	330.03	3.83	-44.12
C=CCC1(S(=O)(=O)[N-]C(=O)CC2C(C)(C)C2(C)C)CC1	REAL250004863870	0	44	-1.0	-52.03	355.40	5.48	-46.55
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)CC1	REAL250004863871	0	33	-1.0	-50.74	299.99	1.76	-48.98
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(=O)NC)CC1	REAL250004863872	0	35	-1.0	-50.62	311.31	0.19	-50.43
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(F)=N2)CC1	REAL250004863873	0	34	-1.0	-56.32	311.79	2.88	-53.44
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)CC1	REAL250004863874	0	37	-1.0	-51.08	305.77	3.60	-47.48
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)CC1	REAL250004863875	0	41	-1.0	-50.00	344.82	5.35	-44.65
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C2CC2)CC1	REAL250004863876	0	42	-1.0	-54.12	343.49	6.03	-48.09
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC2OC)CC1	REAL250004863877	0	39	-1.0	-56.29	326.27	3.16	-53.13
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)CC1	REAL250004863878	0	39	-1.0	-52.22	316.90	4.72	-47.50
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC3CC3CC2)CC1	REAL250004863879	0	42	-1.0	-51.22	328.08	5.38	-45.84
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCC=CCC2)CC1	REAL250004863880	0	42	-1.0	-49.83	337.83	5.52	-44.31
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)CC1	REAL250004863881	0	37	-1.0	-53.69	312.09	2.72	-50.97
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CCCC(C)(C)C2)CC1	REAL250004863882	0	42	-1.0	-54.05	339.17	5.67	-48.38
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN=C2)CC1	REAL250004863883	0	35	-1.0	-52.69	316.51	3.61	-49.08
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)O2)CC1	REAL250004863884	0	36	-1.0	-53.97	315.55	5.48	-48.49
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)CC1	REAL250004863885	0	38	-1.0	-50.07	321.15	4.56	-45.51
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC2F)CC1	REAL250004863886	0	32	-1.0	-50.24	285.77	3.13	-47.11
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)CC1	REAL250004863887	0	40	-1.0	-53.90	319.92	6.41	-47.49
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC3CC2C)CC1	REAL250004863888	0	42	-1.0	-51.37	330.78	6.27	-45.10
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C=CC2=O)CC1	REAL250004863889	0	35	-1.0	-68.53	312.21	4.61	-63.92
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)CC1	REAL250004863890	0	36	-1.0	-53.56	321.64	5.37	-48.19
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)CC1	REAL250004863891	0	42	-1.0	-50.64	321.96	6.21	-44.43
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CON=C2C)CC1	REAL250004863892	0	34	-1.0	-50.51	308.37	2.78	-47.73
C=CCC1(S(=O)(=O)[N-]C(=O)CC2(OC)CC2)CC1	REAL250004863893	0	36	-1.0	-53.84	314.08	3.08	-50.76
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCC3CC3C2)CC1	REAL250004863894	0	42	-1.0	-49.65	332.12	6.63	-43.02
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NS2)CC1	REAL250004863895	0	31	-1.0	-48.70	283.89	3.10	-45.60
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)CC1	REAL250004863896	0	32	-1.0	-53.98	290.22	3.47	-50.51
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCCO2)CC1	REAL250004863897	0	40	-1.0	-55.36	333.24	4.48	-50.88
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CF)CC1	REAL250004863898	0	34	-1.0	-45.18	297.16	3.17	-42.01
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=CS2)CC1	REAL250004863899	0	35	-1.0	-49.75	316.45	5.55	-44.20
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC=CCO2)CC1	REAL250004863900	0	34	-1.0	-54.58	295.71	3.13	-51.45
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)CC1	REAL250004863901	0	35	-1.0	-52.45	306.21	4.03	-48.42
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=NC=CS2)CC1	REAL250004863902	0	32	-1.0	-51.89	309.26	2.73	-49.16
C=CCC1(S(=O)(=O)[N-]C(=O)CCCC(=C)C)CC1	REAL250004863903	0	38	-1.0	-49.69	329.11	4.65	-45.04
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)CC1	REAL250004863904	0	30	-1.0	-45.76	283.21	3.09	-42.67
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C)CC1	REAL250004863905	0	38	-1.0	-50.57	328.70	2.15	-48.42
C=CCC1(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])CC1	REAL250004863906	0	33	-1.0	-51.46	302.29	3.05	-48.41
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)CC1	REAL250004863907	0	30	-1.0	-57.90	272.06	3.83	-54.07
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(=C)C)CC1	REAL250004863908	0	35	-1.0	-49.50	307.61	3.87	-45.63
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC)C(C)C)CC1	REAL250004863909	0	40	-1.0	-50.46	323.06	4.20	-46.26
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2COC3)CC1	REAL250004863910	0	34	-1.0	-53.63	294.24	2.31	-51.32
C=CCC1(S(=O)(=O)[N-]C(=O)CN2C=C(C#N)C=N2)CC1	REAL250004863911	0	33	-1.0	-51.95	313.18	2.75	-49.20
C=CCC1(S(=O)(=O)[N-]C(=O)C=C(C)C(C)C)CC1	REAL250004863912	0	38	-1.0	-52.21	320.63	4.41	-47.80
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)CC1	REAL250004863913	0	34	-1.0	-48.36	308.08	3.06	-45.30
C=CCC1(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)CC1	REAL250004863914	0	37	-1.0	-52.12	307.57	3.66	-48.46
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(CC)OC(C)=C2)CC1	REAL250004863915	0	38	-1.0	-55.43	333.31	4.48	-50.95
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(CC)=C2)CC1	REAL250004863916	0	38	-1.0	-52.59	319.54	5.21	-47.38
C=CCC1(S(=O)(=O)[N-]C(=O)C2(F)CCOC2C)CC1	REAL250004863917	0	36	-1.0	-49.20	308.29	1.79	-47.41
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)CC1	REAL250004863918	0	33	-1.0	-53.07	293.73	4.76	-48.31
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(CC)N=CO2)CC1	REAL250004863919	0	34	-1.0	-50.59	296.32	1.08	-49.51
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)SC=N2)CC1	REAL250004863920	0	31	-1.0	-54.12	281.77	3.00	-51.12
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)CC1	REAL250004863921	0	41	-1.0	-54.12	333.39	4.52	-49.60
C=CCC1(S(=O)(=O)[N-]C(=O)C(SC)C(C)C)CC1	REAL250004863922	0	38	-1.0	-49.35	332.14	4.47	-44.88
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(F)C2)CC1	REAL250004863923	0	32	-1.0	-52.03	282.97	3.36	-48.67
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC(C)=C2)CC1	REAL250004863924	0	37	-1.0	-52.99	327.55	3.65	-49.34
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)CC1	REAL250004863925	0	38	-1.0	-50.05	299.67	4.85	-45.20
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CNC=C2CC)CC1	REAL250004863926	0	36	-1.0	-59.19	302.36	4.11	-55.08
C#CC1(C(=O)[N-]S(=O)(=O)C2(CC=C)CC2)CCCC1	REAL250004863927	0	37	-1.0	-53.59	320.60	4.83	-48.76
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)CC1	REAL250004863928	0	36	-1.0	-43.63	307.77	5.24	-38.39
C=CCC1(S(=O)(=O)[N-]C(=O)C2(N3C=CN=N3)CC2)CC1	REAL250004863929	0	35	-1.0	-51.71	310.70	2.40	-49.31
C=CCC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)CC3)CC1	REAL250004863930	0	42	-1.0	-52.83	332.35	5.93	-46.90
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)CC1	REAL250004863931	0	40	-1.0	-50.92	316.37	3.85	-47.07
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC)CCOC)CC1	REAL250004863932	0	41	-1.0	-51.82	341.42	2.87	-48.95
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)CC1	REAL250004863933	0	35	-1.0	-51.71	311.82	2.31	-49.40
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)CC1	REAL250004863934	0	34	-1.0	-50.55	295.33	3.14	-47.41
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(CCC)C=C2)CC1	REAL250004863935	0	38	-1.0	-62.23	335.84	3.49	-58.74
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F)CC1	REAL250004863936	0	34	-1.0	-43.95	305.01	4.17	-39.78
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN2CC)CC1	REAL250004863937	0	36	-1.0	-45.69	306.37	5.73	-39.96
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(N)=O)CC1	REAL250004863938	0	32	-1.0	-50.26	289.37	-1.29	-51.55
C=CCC1(S(=O)(=O)[N-]C(=O)C2NC(=O)CC2C)CC1	REAL250004863939	0	36	-1.0	-51.81	307.74	0.64	-51.17
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC23CCC3)CC1	REAL250004863940	0	37	-1.0	-47.05	322.15	5.72	-41.33
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCOC3)CC1	REAL250004863941	0	40	-1.0	-50.13	326.21	3.88	-46.25
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(CC)(CC)C2)CC1	REAL250004863942	0	44	-1.0	-51.89	352.84	5.45	-46.44
C=CCC1(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)CC1	REAL250004863943	0	30	-1.0	-50.83	274.90	1.95	-48.88
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(C)C)CC1	REAL250004863944	0	42	-1.0	-51.87	332.79	6.35	-45.52
C=CCC1(S(=O)(=O)[N-]C(=O)CCC=C(C)C)CC1	REAL250004863945	0	38	-1.0	-49.82	325.40	4.65	-45.17
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2OC)CC1	REAL250004863946	0	35	-1.0	-56.75	311.23	3.25	-53.50
C=CCC1(S(=O)(=O)[N-]C(=O)CCCOC(C)=O)CC1	REAL250004863947	0	37	-1.0	-51.41	330.22	3.62	-47.79
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)CC1	REAL250004863948	0	37	-1.0	-47.40	316.91	3.47	-43.93
C=CCC1(S(=O)(=O)[N-]C(=O)CC(CC)CCC)CC1	REAL250004863949	0	43	-1.0	-49.94	344.13	5.14	-44.80
C=CCC1(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CC3)CC1	REAL250004863950	0	33	-1.0	-50.67	307.66	4.28	-46.39
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(COC)C=CO2)CC1	REAL250004863951	0	36	-1.0	-52.11	314.31	2.87	-49.24
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(OC)=C2)CC1	REAL250004863952	0	35	-1.0	-53.16	313.71	1.68	-51.48
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2CC2)CC1	REAL250004863953	0	33	-1.0	-52.53	297.26	4.07	-48.46
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)CC1	REAL250004863954	0	34	-1.0	-49.65	295.73	0.17	-49.48
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2=NC(C)=CN2)CC1	REAL250004863955	0	38	-1.0	-52.31	334.41	2.94	-49.37
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(F)=C2)CC1	REAL250004863956	0	32	-1.0	-54.23	299.50	1.82	-52.41
C=CCC1(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(F)F)CC1	REAL250004863957	0	35	-1.0	-49.97	308.61	3.83	-46.14
C=CCC1(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)CC1	REAL250004863958	0	35	-1.0	-49.97	311.42	4.18	-45.79
C=CCC1(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)CC1	REAL250004863959	0	31	-1.0	-48.90	275.19	-0.68	-49.58
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)CC1	REAL250004863960	0	31	-1.0	-48.90	275.95	-0.66	-49.56
C=CCC1(S(=O)(=O)[N-]C(=O)CC(CC)C2CC2)CC1	REAL250004863961	0	41	-1.0	-50.22	338.26	5.29	-44.93
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)=CC2CC2)CC1	REAL250004863962	0	36	-1.0	-53.63	313.05	4.78	-48.85
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(=O)N3)C2)CC1	REAL250004863963	0	37	-1.0	-50.43	323.97	-0.26	-50.69
C=CCC1(S(=O)(=O)[N-]C(=O)CCOC2CC2)CC1	REAL250004863964	0	36	-1.0	-47.87	317.59	2.69	-45.18
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2COC)CC1	REAL250004863965	0	36	-1.0	-46.86	316.21	1.80	-45.06
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=N2)CC1	REAL250004863966	0	34	-1.0	-51.36	306.89	4.58	-46.78
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)CC1	REAL250004863967	0	34	-1.0	-47.74	299.59	0.84	-46.90
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCCO3)CC1	REAL250004863968	0	40	-1.0	-54.80	334.32	3.20	-51.60
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)CC1	REAL250004863969	0	35	-1.0	-53.07	301.54	3.90	-49.17
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)CC1	REAL250004863970	0	41	-1.0	-51.47	332.07	5.55	-45.92
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(CC)OC=C2C)CC1	REAL250004863971	0	38	-1.0	-57.55	336.95	4.32	-53.23
C=CCC1(S(=O)(=O)[N-]C(=O)C23CCCC2CCC3)CC1	REAL250004863972	0	42	-1.0	-55.76	335.18	5.51	-50.25
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)SCC)CC1	REAL250004863973	0	35	-1.0	-52.26	314.78	3.77	-48.49
C=CCC1(S(=O)(=O)[N-]C(=O)CC2COCCO2)CC1	REAL250004863974	0	37	-1.0	-54.93	316.53	1.70	-53.23
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)(CC)C2)CC1	REAL250004863975	0	41	-1.0	-51.89	335.98	4.90	-46.99
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)CC1	REAL250004863976	0	34	-1.0	-47.22	301.17	3.43	-43.79
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC=C2C)CC1	REAL250004863977	0	37	-1.0	-51.40	322.77	3.60	-47.80
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC(C)=N2)CC1	REAL250004863978	0	36	-1.0	-54.23	323.53	2.66	-51.57
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)SN=C2)CC1	REAL250004863979	0	31	-1.0	-47.22	291.91	3.08	-44.14
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC=N2)CC1	REAL250004863980	0	34	-1.0	-53.54	313.86	2.02	-51.52
C=CCC1(S(=O)(=O)[N-]C(=O)C(OC)C(=O)OC)CC1	REAL250004863981	0	35	-1.0	-52.98	319.11	2.43	-50.55
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(CC#N)C=C2)CC1	REAL250004863982	0	33	-1.0	-68.88	313.74	2.47	-66.41
C=CCC1(S(=O)(=O)[N-]C(=O)CC2C[C@@H]3COC[C@H]23)CC1	REAL250004863983	0	40	-1.0	-49.64	321.91	3.99	-45.65
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(CC)C=N2)CC1	REAL250004863984	0	34	-1.0	-65.64	309.33	3.35	-62.29
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC#N)CC1	REAL250004863985	0	33	-1.0	-47.62	303.32	3.83	-43.79
C=CCC1(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)CC1	REAL250004863986	0	37	-1.0	-48.86	316.60	3.94	-44.92
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(=C)Cl)CC1	REAL250004863987	0	32	-1.0	-47.68	303.03	3.73	-43.95
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)CC1	REAL250004863988	0	41	-1.0	-50.93	335.84	5.14	-45.79
C=CCC1(S(=O)(=O)[N-]C(=O)CCCC2CCC2)CC1	REAL250004863989	0	41	-1.0	-49.81	342.92	5.50	-44.31
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)CC1	REAL250004863990	0	41	0.0	-54.64	332.65	4.13	-50.51
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)CC1	REAL250004863990	1	41	0.0	-41.09	319.51	5.27	-35.82
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)CN2C=CN=C2)CC1	REAL250004863991	0	38	-1.0	-45.93	330.45	4.94	-40.99
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004863992	0	41	-1.0	-47.61	334.04	4.77	-42.84
C=CCC1(S(=O)(=O)[N-]C(=O)CC(CC)OC)CC1	REAL250004863993	0	38	-1.0	-50.97	318.56	3.12	-47.85
C=CCC1(S(=O)(=O)[N-]C(=O)CC(CC)C2CCC2)CC1	REAL250004863994	0	44	-1.0	-50.38	351.47	5.71	-44.67
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3CCC(C3)C2)CC1	REAL250004863995	0	42	-1.0	-45.39	313.21	5.22	-40.17
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)CC1	REAL250004863996	0	37	-1.0	-54.82	310.60	4.08	-50.74
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)CC1	REAL250004863997	0	38	-1.0	-51.69	316.97	5.56	-46.13
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(CCC)N=CO2)CC1	REAL250004863998	0	37	-1.0	-50.91	317.84	1.86	-49.05
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2C)CC1	REAL250004863999	0	37	-1.0	-55.31	310.39	4.78	-50.53
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)CC1	REAL250004864000	0	37	-1.0	-49.00	306.49	3.06	-45.94
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC(CO2)CCC3)CC1	REAL250004864001	0	40	-1.0	-55.75	323.90	2.93	-52.82
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)CC1	REAL250004864002	0	34	-1.0	-54.71	293.78	1.94	-52.77
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)CC1	REAL250004864003	0	36	-1.0	-50.63	305.71	4.31	-46.32
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)CC1	REAL250004864004	0	34	-1.0	-50.07	302.33	3.02	-47.05
C#CCC1(C(=O)[N-]S(=O)(=O)C2(CC=C)CC2)CCCC1	REAL250004864005	0	40	-1.0	-47.20	325.22	6.53	-40.67
C=CCC1(S(=O)(=O)[N-]C(=O)C2(N3C=NC=N3)CC2)CC1	REAL250004864006	0	35	-1.0	-40.75	313.84	5.72	-35.03
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2CC)CC1	REAL250004864007	0	35	-1.0	-54.26	317.72	4.44	-49.82
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)CC1	REAL250004864008	0	41	-1.0	-51.84	332.07	5.99	-45.85
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NNC(=O)C(C)=C2)CC1	REAL250004864009	0	34	-1.0	-47.10	309.68	0.25	-46.85
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)CC1	REAL250004864010	0	33	-1.0	-48.61	301.34	2.87	-45.74
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)CC1	REAL250004864011	0	35	-1.0	-42.82	309.20	3.28	-39.54
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)CC1	REAL250004864012	0	36	-1.0	-53.56	321.64	5.37	-48.19
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)CC1	REAL250004864013	0	37	-1.0	-52.31	304.54	3.51	-48.80
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCCO2)CC1	REAL250004864014	0	40	-1.0	-56.24	331.45	4.14	-52.10
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)CC1	REAL250004864015	0	35	-1.0	-47.76	305.85	3.85	-43.91
C=CCC1(S(=O)(=O)[N-]C(=O)CSCC)CC1	REAL250004864016	0	32	-1.0	-51.06	296.22	3.20	-47.86
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CN(C)C2=O)CC1	REAL250004864017	0	34	-1.0	-67.49	308.27	3.04	-64.45
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004864018	0	44	-1.0	-52.00	359.96	5.58	-46.42
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)CC1	REAL250004864019	0	36	-1.0	-54.88	301.80	3.98	-50.90
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3C)CC1	REAL250004864020	0	40	-1.0	-41.01	330.80	3.84	-37.17
C=CCC1(S(=O)(=O)[N-]C(=O)C23COC(C=CC2)C3)CC1	REAL250004864021	0	38	-1.0	-50.96	318.47	2.65	-48.31
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(CC=C)CC2)=C1	REAL250004864022	0	34	-1.0	-57.76	316.54	5.59	-52.17
C=CCC1(S(=O)(=O)[N-]C(=O)C23COC(C2)CCC3)CC1	REAL250004864023	0	40	-1.0	-50.66	323.00	2.81	-47.85
C=CCC1(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)CC1	REAL250004864024	0	37	-1.0	-55.72	312.75	2.28	-53.44
C=CCC1(S(=O)(=O)[N-]C(=O)C23CCC(C)(C2)OC3)CC1	REAL250004864025	0	40	-1.0	-51.68	333.24	2.82	-48.86
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)CC1	REAL250004864026	0	36	-1.0	-50.45	317.55	4.64	-45.81
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)CC1	REAL250004864027	0	36	-1.0	-46.76	317.57	4.02	-42.74
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)CC1	REAL250004864029	0	39	-1.0	-50.12	316.52	5.92	-44.20
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)CC1	REAL250004864030	0	39	-1.0	-49.81	321.71	5.97	-43.84
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C)CC1	REAL250004864031	0	43	-1.0	-49.52	334.92	4.73	-44.79
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CS2)CC1	REAL250004864032	0	35	-1.0	-51.46	320.95	4.48	-46.98
C=CCC1(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)CC1	REAL250004864033	0	36	-1.0	-50.72	298.18	5.47	-45.25
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC)N2C=NC=N2)CC1	REAL250004864034	0	37	-1.0	-45.92	323.47	4.59	-41.33
C#CCC1(C(=O)[N-]S(=O)(=O)C2(CC=C)CC2)CCOC1	REAL250004864035	0	38	-1.0	-50.52	325.98	3.23	-47.29
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)CC1	REAL250004864036	0	37	-1.0	-55.14	321.71	2.67	-52.47
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC=CCC)CC1	REAL250004864037	0	36	-1.0	-52.36	321.54	4.69	-47.67
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CC=CC2)CC1	REAL250004864038	0	36	-1.0	-50.56	307.73	4.39	-46.17
C=CCC1(S(=O)(=O)[N-]C(=O)CCCCCF)CC1	REAL250004864039	0	37	-1.0	-50.55	322.78	4.34	-46.21
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(CC)N=N2)CC1	REAL250004864040	0	37	-1.0	-56.77	326.01	1.73	-55.04
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)CC1	REAL250004864041	0	32	-1.0	-49.74	288.80	1.67	-48.07
C=CCC1(S(=O)(=O)[N-]C(=O)CN2N=NN=C2C)CC1	REAL250004864042	0	33	-1.0	-51.41	295.45	2.20	-49.21
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)CC1	REAL250004864043	0	34	-1.0	-50.83	306.08	1.18	-49.65
C=CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)CC1	REAL250004864044	0	33	-1.0	-54.71	297.24	3.96	-50.75
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)CC1	REAL250004864045	0	30	-1.0	-54.89	287.07	1.57	-53.32
C=CCC1(S(=O)(=O)[N-]C(=O)CN2N=NC(C)=N2)CC1	REAL250004864046	0	33	-1.0	-52.41	304.01	0.91	-51.50
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(CC)C(C)=C2)CC1	REAL250004864047	0	38	-1.0	-63.45	334.17	3.22	-60.23
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)CC1	REAL250004864048	0	39	-1.0	-51.73	325.08	5.16	-46.57
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN2CCC)CC1	REAL250004864049	0	39	-1.0	-44.60	325.89	6.37	-38.23
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CCCOC2)CC1	REAL250004864050	0	34	-1.0	-51.80	295.41	2.65	-49.15
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)C2)CC1	REAL250004864051	0	42	-1.0	-52.01	348.32	5.72	-46.29
C=CCC1(S(=O)(=O)[N-]C(=O)COC2=CN(C)N=C2)CC1	REAL250004864052	0	36	-1.0	-54.00	318.31	3.33	-50.67
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C=C)CCC2)CC1	REAL250004864053	0	36	-1.0	-51.69	295.47	5.21	-46.48
C=CCC1(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)CC1	REAL250004864054	0	37	-1.0	-49.41	304.24	3.27	-46.14
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C(C)C)CC1	REAL250004864055	0	44	-1.0	-53.32	348.92	5.72	-47.60
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)CC1	REAL250004864056	0	36	-1.0	-52.62	296.76	5.14	-47.48
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=C2)CC1	REAL250004864057	0	35	-1.0	-51.12	316.67	3.64	-47.48
C=CCC1(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)CC1	REAL250004864058	0	30	-1.0	-50.92	273.18	3.11	-47.81
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C2CCOC2)CC1	REAL250004864059	0	39	-1.0	-49.75	321.49	3.43	-46.32
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)CC1	REAL250004864060	0	36	-1.0	-53.31	300.90	4.20	-49.11
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)CC1	REAL250004864061	0	34	-1.0	-59.24	306.51	2.97	-56.27
C=CCC1(S(=O)(=O)[N-]C(=O)CC2OCCC2C)CC1	REAL250004864062	0	39	-1.0	-55.32	315.04	4.17	-51.15
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(C)=C2)CC1	REAL250004864063	0	35	-1.0	-63.37	312.36	2.35	-61.02
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(=C)C3)C2)CC1	REAL250004864064	0	40	-1.0	-51.78	340.65	5.47	-46.31
C=CCC1(S(=O)(=O)[N-]C(=O)CC23CCC(CC2)C3)CC1	REAL250004864065	0	42	-1.0	-50.86	327.92	6.29	-44.57
C=CCC1(S(=O)(=O)[N-]C(=O)CCCOCCC)CC1	REAL250004864066	0	41	-1.0	-51.13	350.22	3.48	-47.65
C=CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](OC)C3)CC1	REAL250004864067	0	37	-1.0	-56.51	316.98	3.76	-52.75
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CO2)CC1	REAL250004864068	0	36	-1.0	-55.46	309.81	5.17	-50.29
C=CCC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)CC1	REAL250004864069	0	39	-1.0	-53.80	315.74	4.43	-49.37
C=CCC1(S(=O)(=O)[N-]C(=O)C2C3C4CC2C(=O)C43)CC1	REAL250004864070	0	36	-1.0	-46.30	305.02	4.79	-41.51
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)CC1	REAL250004864071	0	39	-1.0	-50.37	324.87	6.24	-44.13
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=NN2C)CC1	REAL250004864072	0	38	-1.0	-53.10	333.75	2.88	-50.22
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)CC(C)CC)CC1	REAL250004864073	0	43	-1.0	-50.69	347.28	5.10	-45.59
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC23CC(C)(C)C3)CC1	REAL250004864074	0	42	-1.0	-52.09	340.04	6.54	-45.55
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC23CCC3)CC1	REAL250004864075	0	42	-1.0	-54.09	338.03	5.68	-48.41
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)CC1	REAL250004864076	0	29	-1.0	-49.44	266.59	3.76	-45.68
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)CC1	REAL250004864077	0	29	-1.0	-49.60	265.71	3.73	-45.87
C=CCC1(S(=O)(=O)[N-]C(=O)CC23CC(C)(C2)OC3)CC1	REAL250004864078	0	40	-1.0	-52.94	334.23	2.95	-49.99
C=CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)CC1	REAL250004864079	0	36	-1.0	-53.09	304.50	5.43	-47.66
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)CC1	REAL250004864080	0	32	-1.0	-57.86	290.73	2.91	-54.95
C=CCC1(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)CC1	REAL250004864081	0	35	-1.0	-49.15	302.52	3.93	-45.22
C=CCC1(S(=O)(=O)[N-]C(=O)C(F)C2CCOC2)CC1	REAL250004864082	0	36	-1.0	-49.13	301.83	2.85	-46.28
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)CO2)CC1	REAL250004864083	0	40	-1.0	-56.31	332.37	4.21	-52.10
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)CC1	REAL250004864084	0	34	-1.0	-50.54	296.77	1.55	-48.99
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(OC)=CN=N2)CC1	REAL250004864085	0	34	-1.0	-55.46	309.82	0.50	-54.96
C=CCC1(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)CC1	REAL250004864086	0	35	-1.0	-52.26	295.10	4.85	-47.41
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)(F)F)CC1	REAL250004864087	0	35	-1.0	-49.33	308.58	5.11	-44.22
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)CC1	REAL250004864088	0	36	-1.0	-52.29	294.79	2.57	-49.72
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC(=O)C2)CC1	REAL250004864089	0	40	-1.0	-52.34	331.17	4.02	-48.32
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C#N)(OC)C2)CC1	REAL250004864090	0	37	-1.0	-48.38	329.35	2.23	-46.15
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)O2)CC1	REAL250004864091	0	40	-1.0	-56.29	328.81	5.21	-51.08
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)CC2)CC1	REAL250004864092	0	44	-1.0	-50.51	337.52	6.38	-44.13
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCC3=C2)CC1	REAL250004864093	0	36	-1.0	-58.71	316.85	5.57	-53.14
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)CC1	REAL250004864094	0	32	-1.0	-48.48	282.12	4.48	-44.00
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)CC1	REAL250004864095	0	32	-1.0	-43.57	301.31	2.28	-41.29
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OCC3)CC1	REAL250004864096	0	40	-1.0	-50.22	319.12	3.76	-46.46
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)CC1	REAL250004864097	0	38	-1.0	-51.15	327.71	3.95	-47.20
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)CC1	REAL250004864098	0	37	-1.0	-51.11	311.27	4.49	-46.62
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C3CCC3)C2)CC1	REAL250004864099	0	42	-1.0	-52.54	346.16	5.99	-46.55
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)CC1	REAL250004864100	0	39	-1.0	-52.05	321.78	4.68	-47.37
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)CC1	REAL250004864101	0	39	-1.0	-54.75	325.83	5.13	-49.62
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)CC1	REAL250004864102	0	37	-1.0	-49.47	317.23	3.97	-45.50
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NOC(CC)=C2C)CC1	REAL250004864103	0	37	-1.0	-56.87	326.67	3.56	-53.31
C=CCC1(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)CC1	REAL250004864104	0	31	-1.0	-54.79	286.71	3.73	-51.06
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)(O)COC)CC1	REAL250004864105	0	39	-1.0	-52.92	330.98	0.22	-52.70
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(CC)SC=C2)CC1	REAL250004864106	0	35	-1.0	-53.93	318.74	4.56	-49.37
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)CC1	REAL250004864107	0	41	0.0	-56.47	326.86	5.15	-51.32
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F)CC1	REAL250004864108	0	37	-1.0	-50.19	315.34	3.67	-46.52
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC3CC3C2)CC1	REAL250004864109	0	37	-1.0	-47.85	322.83	4.68	-43.17
C#CCOCC(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004864110	0	31	-1.0	-54.56	292.05	2.63	-51.93
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250004864111	0	31	-1.0	-52.10	277.97	4.69	-47.41
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)CC1	REAL250004864112	0	30	-1.0	-48.83	268.55	-0.64	-49.47
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)CC1	REAL250004864113	0	37	-1.0	-52.14	319.10	0.80	-51.34
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COC(Cl)=C2)CC1	REAL250004864114	0	29	-1.0	-50.23	288.97	2.72	-47.51
C=CCC1(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)CC1	REAL250004864115	0	37	-1.0	-54.60	309.97	4.69	-49.91
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2CCC2)CC1	REAL250004864116	0	36	-1.0	-52.55	313.69	4.60	-47.95
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(C)=C2)CC1	REAL250004864117	0	36	-1.0	-61.70	303.62	4.89	-56.81
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)CC1	REAL250004864118	0	31	-1.0	-52.94	288.30	-0.45	-53.39
O=C([N-]S(=O)(=O)C1=CC=C2CCCC(=O)C2=C1)C1CC1	REAL250004864119	0	34	-1.0	-60.58	300.36	3.23	-57.35
CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC(=O)C2=C1	REAL250004864120	0	30	-1.0	-58.14	269.55	1.63	-56.51
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC(=O)C2=C1	REAL250004864121	0	36	-1.0	-59.08	310.38	3.11	-55.97
CCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC(=O)C2=C1	REAL250004864122	0	36	-1.0	-58.73	311.33	3.21	-55.52
CCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC(=O)C2=C1	REAL250004864123	0	33	-1.0	-58.42	289.83	2.45	-55.97
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004864124	0	34	-1.0	-49.29	288.56	0.13	-49.16
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004864125	0	39	-1.0	-48.87	315.19	3.28	-45.59
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004864126	0	37	-1.0	-50.74	301.16	2.85	-47.89
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004864127	0	30	-1.0	-47.13	279.37	2.47	-44.66
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004864128	0	29	-1.0	-49.72	267.95	0.63	-49.09
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004864129	0	30	-1.0	-47.79	286.01	1.93	-45.86
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004864130	0	27	-1.0	-51.93	255.83	0.12	-51.81
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)SC=C1	REAL250004864131	0	30	-1.0	-50.42	281.49	1.84	-48.58
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)S1	REAL250004864132	0	30	-1.0	-51.88	285.95	2.12	-49.76
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004864133	0	31	-1.0	-51.79	288.35	1.51	-50.28
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004864134	0	30	-1.0	-56.60	277.96	2.31	-54.29
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004864135	0	30	-1.0	-52.90	272.98	2.41	-50.49
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004864136	0	32	-1.0	-47.47	273.99	1.21	-46.26
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004864137	0	36	-1.0	-49.24	297.95	2.38	-46.86
CCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864138	0	35	-1.0	-48.01	299.83	2.34	-45.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004864139	0	27	-1.0	-51.78	264.14	1.26	-50.52
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)C=CO1	REAL250004864140	0	30	-1.0	-51.42	273.71	1.10	-50.32
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004864141	0	34	-1.0	-50.10	290.69	2.55	-47.55
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004864142	0	27	-1.0	-52.36	256.15	0.12	-52.24
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004864143	0	30	-1.0	-49.42	262.06	1.30	-48.12
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004864144	0	33	-1.0	-49.20	278.83	1.71	-47.49
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864145	0	33	-1.0	-51.44	289.43	2.91	-48.53
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004864146	0	39	-1.0	-48.48	321.04	3.39	-45.09
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004864147	0	30	-1.0	-50.82	279.39	2.47	-48.35
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004864148	0	27	-1.0	-51.00	264.16	1.33	-49.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004864149	0	35	-1.0	-46.51	288.53	1.90	-44.61
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)C=NN1C	REAL250004864150	0	33	-1.0	-51.96	292.91	0.56	-51.40
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=N1	REAL250004864151	0	32	-1.0	-55.94	290.85	0.94	-55.00
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=C1	REAL250004864152	0	33	-1.0	-53.47	294.38	3.07	-50.40
CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864153	0	30	-1.0	-50.32	270.35	0.18	-50.14
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864154	0	30	-1.0	-50.00	264.77	1.31	-48.69
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004864155	0	35	-1.0	-48.11	295.90	2.07	-46.04
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004864156	0	30	-1.0	-51.21	277.81	-0.10	-51.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004864157	0	34	-1.0	-48.55	289.79	2.26	-46.29
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=C(C)O1	REAL250004864158	0	33	-1.0	-51.55	296.06	1.75	-49.80
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004864159	0	28	-1.0	-50.90	279.64	0.90	-50.00
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004864160	0	31	-1.0	-53.08	277.04	2.24	-50.84
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864161	0	31	-1.0	-44.32	285.27	-3.07	-47.39
CSC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864162	0	30	-1.0	-50.00	276.85	1.02	-48.98
CCSCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864163	0	33	-1.0	-46.07	301.54	2.13	-43.94
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)O1	REAL250004864164	0	33	-1.0	-52.81	298.79	1.90	-50.91
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=C1	REAL250004864165	0	33	-1.0	-46.30	297.92	-0.17	-46.47
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004864166	0	37	-1.0	-50.24	313.25	1.10	-49.14
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004864167	0	32	-1.0	-49.60	280.45	-0.59	-50.19
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004864168	0	32	-1.0	-46.26	289.45	1.69	-44.57
COCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864169	0	33	-1.0	-49.68	290.51	-0.15	-49.83
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864170	0	33	-1.0	-51.19	290.14	1.05	-50.14
CCOCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864171	0	36	-1.0	-49.61	312.36	0.81	-48.80
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004864172	0	36	-1.0	-46.46	311.14	0.79	-45.67
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864173	0	31	-1.0	-57.37	278.32	0.86	-56.51
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004864174	0	34	-1.0	-51.05	301.59	1.94	-49.11
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)C=C1	REAL250004864175	0	33	-1.0	-52.95	294.37	3.08	-49.87
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004864176	0	36	-1.0	-48.79	298.54	2.64	-46.15
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004864177	0	30	-1.0	-47.54	285.77	1.76	-45.78
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004864178	0	30	-1.0	-50.01	267.23	1.47	-48.54
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864179	0	41	-1.0	-47.84	332.86	4.11	-43.73
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864180	0	35	-1.0	-47.53	290.29	2.40	-45.13
CCCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864181	0	38	-1.0	-47.81	321.33	3.12	-44.69
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864182	0	33	-1.0	-55.38	296.13	-1.66	-57.04
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004864183	0	34	-1.0	-54.13	291.43	1.08	-53.05
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864184	0	34	-1.0	-48.06	301.42	0.69	-47.37
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004864185	0	31	-1.0	-44.03	279.34	1.06	-42.97
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864186	0	33	-1.0	-46.91	294.58	-1.48	-48.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)O1	REAL250004864187	0	30	-1.0	-53.00	277.30	1.12	-51.88
C=CCSCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864188	0	31	-1.0	-49.01	293.11	1.72	-47.29
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)OC=C1	REAL250004864189	0	30	-1.0	-52.27	273.72	0.81	-51.46
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)N1C	REAL250004864190	0	34	-1.0	-53.62	297.20	2.74	-50.88
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004864191	0	33	-1.0	-48.30	297.50	1.91	-46.39
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864192	0	32	-1.0	-47.60	294.08	1.15	-46.45
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004864193	0	37	-1.0	-51.27	315.04	2.25	-49.02
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864194	0	36	-1.0	-46.69	314.87	-0.66	-47.35
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004864195	0	33	-1.0	-47.99	297.74	0.98	-47.01
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864196	0	33	-1.0	-57.26	292.92	0.07	-57.19
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004864197	0	33	-1.0	-49.27	298.57	1.79	-47.48
CSCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864198	0	27	-1.0	-49.05	258.40	0.44	-48.61
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864199	0	32	-1.0	-48.41	274.44	1.14	-47.27
CSCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864200	0	30	-1.0	-45.96	280.07	1.25	-44.71
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004864201	0	32	-1.0	-48.99	275.77	1.21	-47.78
CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864202	0	32	-1.0	-48.05	278.33	1.56	-46.49
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864203	0	41	-1.0	-47.65	342.83	3.90	-43.75
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004864204	0	30	-1.0	-48.19	266.71	1.38	-46.81
CCCSCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864205	0	33	-1.0	-48.80	301.80	1.96	-46.84
CC(=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C)C1CC1	REAL250004864206	0	34	-1.0	-50.13	292.26	2.75	-47.38
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004864207	0	34	-1.0	-51.42	291.20	2.45	-48.97
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864208	0	30	-1.0	-50.71	268.28	0.10	-50.61
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=C1	REAL250004864209	0	33	-1.0	-48.03	293.84	1.13	-46.90
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864210	0	36	-1.0	-51.53	306.61	1.71	-49.82
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864211	0	36	-1.0	-49.55	308.00	2.86	-46.69
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004864212	0	29	-1.0	-63.11	277.30	-3.12	-66.23
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004864213	0	37	-1.0	-51.56	321.57	2.66	-48.90
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864214	0	30	-1.0	-50.71	268.28	0.10	-50.61
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004864215	0	36	-1.0	-47.50	303.66	2.66	-44.84
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004864216	0	33	-1.0	-50.61	290.62	0.92	-49.69
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864217	0	34	-1.0	-49.92	304.66	1.55	-48.37
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004864218	0	31	-1.0	-45.49	275.87	-2.41	-47.90
CCCOCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864219	0	33	-1.0	-50.25	291.84	0.98	-49.27
COCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864220	0	36	-1.0	-47.58	312.01	0.63	-46.95
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864221	0	37	-1.0	-50.66	324.45	2.40	-48.26
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)S1	REAL250004864222	0	29	-1.0	-50.25	281.06	0.17	-50.08
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864223	0	33	-1.0	-50.80	285.38	0.60	-50.20
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004864224	0	30	-1.0	-47.26	271.90	0.55	-46.71
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004864225	0	33	-1.0	-51.74	298.16	0.78	-50.96
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864226	0	35	-1.0	-49.66	289.99	1.69	-47.97
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004864227	0	39	-1.0	-49.07	308.72	2.79	-46.28
COC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864228	0	33	-1.0	-49.88	288.58	0.46	-49.42
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004864229	0	37	-1.0	-47.98	302.79	0.37	-47.61
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864230	0	38	-1.0	-47.47	313.72	2.63	-44.84
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004864231	0	41	-1.0	-48.03	330.59	3.31	-44.72
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004864232	0	34	-1.0	-47.21	288.52	0.16	-47.05
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004864233	0	26	-1.0	-54.37	259.11	-0.97	-55.34
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864234	0	33	-1.0	-51.12	286.35	2.19	-48.93
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)N=CO1	REAL250004864235	0	29	-1.0	-52.98	268.65	-2.54	-55.52
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004864236	0	36	-1.0	-50.21	298.16	2.23	-47.98
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004864237	0	26	-1.0	-52.94	250.66	-3.36	-56.30
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004864238	0	37	-1.0	-49.31	311.23	3.22	-46.09
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004864239	0	41	-1.0	-48.32	333.57	3.24	-45.08
CCC(CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C)C(C)C	REAL250004864240	0	41	-1.0	-48.19	323.98	2.83	-45.36
COCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864241	0	33	-1.0	-46.09	289.15	-0.41	-46.50
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864242	0	31	-1.0	-50.52	283.25	0.76	-49.76
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864243	0	33	-1.0	-52.60	295.50	0.69	-51.91
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)C=N1	REAL250004864244	0	33	-1.0	-51.49	298.90	0.95	-50.54
CCCCOCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864245	0	36	-1.0	-50.12	313.34	1.76	-48.36
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004864246	0	37	-1.0	-47.52	306.25	0.88	-46.64
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864247	0	33	-1.0	-46.06	298.91	1.63	-44.43
C=CCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864248	0	30	-1.0	-47.57	269.65	1.34	-46.23
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004864249	0	39	-1.0	-49.40	318.78	2.99	-46.41
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004864250	0	33	-1.0	-48.02	288.45	2.34	-45.68
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004864251	0	35	-1.0	-48.01	289.91	1.87	-46.14
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004864252	0	38	-1.0	-47.21	301.80	2.24	-44.97
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864253	0	33	-1.0	-51.98	281.78	0.54	-51.44
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004864254	0	35	-1.0	-54.01	293.49	0.45	-53.56
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864255	0	35	-1.0	-48.57	295.94	1.89	-46.68
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)N=NN1C	REAL250004864256	0	32	-1.0	-54.14	287.99	-0.93	-55.07
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004864257	0	38	-1.0	-48.08	312.50	2.29	-45.79
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004864258	0	31	-1.0	-48.49	271.31	1.61	-46.88
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)N=CO1	REAL250004864259	0	32	-1.0	-53.42	290.15	-1.75	-55.17
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004864260	0	34	-1.0	-48.22	289.99	-0.11	-48.33
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004864261	0	39	-1.0	-49.77	312.24	2.83	-46.94
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004864262	0	33	-1.0	-51.41	296.59	2.04	-49.37
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004864263	0	33	-1.0	-48.80	283.23	2.08	-46.72
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864264	0	38	-1.0	-46.44	303.19	2.21	-44.23
CCC=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864265	0	30	-1.0	-49.90	270.45	1.21	-48.69
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864266	0	32	-1.0	-49.10	284.18	1.30	-47.80
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004864267	0	39	-1.0	-49.33	317.75	3.01	-46.32
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CC1	REAL250004864268	0	33	-1.0	-51.10	288.32	1.98	-49.12
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864269	0	30	-1.0	-50.64	281.46	1.77	-48.87
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)O1	REAL250004864270	0	33	-1.0	-53.46	295.19	1.80	-51.66
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004864271	0	36	-1.0	-48.28	305.07	2.86	-45.42
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864272	0	37	-1.0	-49.60	325.27	1.39	-48.21
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004864273	0	29	-1.0	-50.41	263.09	-0.12	-50.53
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004864274	0	29	-1.0	-43.12	274.97	1.17	-41.95
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004864275	0	33	-1.0	-48.94	285.62	1.93	-47.01
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004864276	0	33	-1.0	-49.00	297.49	1.75	-47.25
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004864277	0	41	-1.0	-50.00	322.28	2.90	-47.10
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004864278	0	32	-1.0	-54.64	285.29	1.01	-53.63
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCC1	REAL250004864279	0	36	-1.0	-51.07	298.89	2.15	-48.92
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004864280	0	39	-1.0	-50.13	315.27	2.99	-47.14
CCOCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864281	0	33	-1.0	-46.12	290.86	0.05	-46.07
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004864282	0	37	-1.0	-49.21	310.79	0.79	-48.42
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004864283	0	33	-1.0	-50.27	281.67	1.68	-48.59
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864284	0	33	-1.0	-47.96	291.14	2.12	-45.84
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004864285	0	37	-1.0	-50.50	308.78	3.14	-47.36
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004864286	0	30	-1.0	-43.98	275.32	1.47	-42.51
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CC1	REAL250004864287	0	36	-1.0	-51.23	310.17	2.57	-48.66
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864288	0	41	-1.0	-51.12	321.86	2.65	-48.47
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004864289	0	31	-1.0	-51.90	273.38	1.89	-50.01
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004864290	0	31	-1.0	-57.43	282.15	1.91	-55.52
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004864291	0	31	-1.0	-51.40	274.95	1.83	-49.57
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004864292	0	37	-1.0	-51.98	309.45	1.95	-50.03
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004864293	0	34	-1.0	-51.60	290.48	-0.01	-51.61
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)COC1	REAL250004864294	0	34	-1.0	-49.90	290.08	-0.26	-50.16
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864295	0	36	-1.0	-48.94	306.50	0.49	-48.45
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004864296	0	32	-1.0	-49.24	290.61	1.03	-48.21
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004864297	0	34	-1.0	-48.31	294.34	-1.44	-49.75
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004864298	0	32	-1.0	-48.89	284.67	1.09	-47.80
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864299	0	36	-1.0	-49.42	299.96	2.48	-46.94
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864300	0	30	-1.0	-51.26	265.77	1.37	-49.89
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004864301	0	34	-1.0	-50.45	293.60	2.56	-47.89
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864302	0	38	-1.0	-48.43	305.92	2.55	-45.88
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004864303	0	29	-1.0	-45.30	274.37	0.68	-44.62
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCC1	REAL250004864304	0	39	-1.0	-51.83	323.39	2.96	-48.87
CCC(=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C)CC	REAL250004864305	0	36	-1.0	-49.49	305.11	2.81	-46.68
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=C1	REAL250004864306	0	32	-1.0	-50.02	289.40	1.25	-48.77
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004864307	0	39	-1.0	-48.73	319.08	3.27	-45.46
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004864308	0	37	-1.0	-51.06	312.04	3.08	-47.98
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004864309	0	36	-1.0	-51.16	300.75	2.36	-48.80
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004864310	0	31	-1.0	-44.73	278.18	1.62	-43.11
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004864311	0	32	-1.0	-53.66	291.36	0.81	-52.85
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004864311	1	32	-1.0	-53.66	291.36	0.81	-52.85
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004864312	0	33	-1.0	-49.12	282.24	1.72	-47.40
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004864313	0	30	-1.0	-50.11	265.55	1.46	-48.65
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=C1	REAL250004864314	0	33	-1.0	-53.47	297.36	1.56	-51.91
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864315	0	37	-1.0	-47.48	310.84	3.21	-44.27
CSC=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864316	0	28	-1.0	-48.81	271.43	0.75	-48.06
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)O1	REAL250004864317	0	37	-1.0	-52.69	314.06	2.03	-50.66
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCCC1	REAL250004864318	0	39	-1.0	-49.28	308.47	3.44	-45.84
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004864319	0	37	-1.0	-49.01	314.33	4.03	-44.98
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004864320	0	33	-1.0	-49.15	282.90	1.83	-47.32
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)N=C1	REAL250004864321	0	32	-1.0	-55.37	290.25	1.14	-54.23
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)O1	REAL250004864322	0	33	-1.0	-51.27	298.01	1.95	-49.32
CCCC(C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C)C(C)C	REAL250004864323	0	41	-1.0	-47.95	327.51	3.90	-44.05
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864324	0	41	-1.0	-48.05	332.86	4.10	-43.95
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864325	0	36	-1.0	-46.78	307.37	0.41	-46.37
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004864326	0	30	-1.0	-50.11	276.10	1.13	-48.98
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864327	0	33	-1.0	-50.25	296.33	1.65	-48.60
COCCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CC1	REAL250004864328	0	37	-1.0	-50.15	321.99	1.04	-49.11
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864329	0	33	-1.0	-46.45	297.66	1.70	-44.75
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004864330	0	37	-1.0	-52.04	312.52	2.16	-49.88
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004864331	0	34	-1.0	-52.04	290.03	1.22	-50.82
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCC1	REAL250004864332	0	34	-1.0	-51.35	289.64	2.57	-48.78
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864333	0	36	-1.0	-51.17	310.95	1.90	-49.27
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004864334	0	33	-1.0	-49.40	282.46	2.01	-47.39
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004864335	0	37	-1.0	-51.62	303.95	2.82	-48.80
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004864336	0	31	-1.0	-45.70	272.95	-1.04	-46.74
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004864337	0	36	-1.0	-49.57	294.86	2.22	-47.35
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004864338	0	36	-1.0	-51.36	304.22	1.49	-49.87
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864339	0	34	-1.0	-47.98	305.61	2.86	-45.12
COCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CC1	REAL250004864340	0	34	-1.0	-52.69	296.85	1.05	-51.64
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)OC=N1	REAL250004864341	0	29	-1.0	-49.56	268.07	-2.39	-51.95
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)O1	REAL250004864342	0	32	-1.0	-50.07	290.50	-1.82	-51.89
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004864343	0	26	-1.0	-41.86	267.16	1.17	-40.69
CC(C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C)=C1CCCC1	REAL250004864344	0	37	-1.0	-51.74	308.62	3.23	-48.51
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864345	0	32	-1.0	-46.94	296.65	0.59	-46.35
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864346	0	41	-1.0	-47.12	321.25	3.00	-44.12
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004864347	0	37	-1.0	-48.28	303.64	0.80	-47.48
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004864348	0	36	-1.0	-49.76	299.02	2.50	-47.26
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004864349	0	30	-1.0	-48.02	280.39	1.01	-47.01
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004864350	0	28	-1.0	-44.65	263.32	0.24	-44.41
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864351	0	38	-1.0	-50.37	305.93	2.17	-48.20
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004864352	0	35	-1.0	-47.67	298.11	0.74	-46.93
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004864353	0	32	-1.0	-50.83	280.04	0.21	-50.62
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CC1	REAL250004864354	0	33	-1.0	-47.83	298.84	1.55	-46.28
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864355	0	34	-1.0	-50.45	305.94	3.03	-47.42
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004864356	0	34	-1.0	-50.56	288.91	-0.32	-50.88
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004864357	0	34	-1.0	-49.47	288.95	2.45	-47.02
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004864358	0	36	-1.0	-47.76	302.26	-2.18	-49.94
COC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCC1	REAL250004864359	0	34	-1.0	-49.27	290.83	0.08	-49.19
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864360	0	30	-1.0	-45.83	274.43	-2.47	-48.30
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864361	0	29	-1.0	-44.86	275.06	0.57	-44.29
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004864362	0	36	-1.0	-48.40	301.98	-2.30	-50.70
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004864363	0	37	-1.0	-52.48	303.58	0.69	-51.79
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864364	0	37	-1.0	-49.47	327.11	3.64	-45.83
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004864365	0	39	-1.0	-49.52	319.55	3.03	-46.49
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864366	0	36	-1.0	-49.41	310.05	0.62	-48.79
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864367	0	38	-1.0	-48.54	308.08	2.50	-46.04
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004864368	0	34	-1.0	-50.13	299.66	0.18	-49.95
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCC1	REAL250004864369	0	37	-1.0	-48.75	310.17	3.58	-45.17
COC1(CC(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCC1	REAL250004864370	0	37	-1.0	-51.60	308.55	0.94	-50.66
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004864371	0	37	-1.0	-46.45	305.82	0.69	-45.76
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864372	0	31	-1.0	-49.60	284.12	2.08	-47.52
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004864373	0	33	-1.0	-47.97	286.77	1.86	-46.11
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864374	0	35	-1.0	-47.81	291.79	2.05	-45.76
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004864375	0	39	-1.0	-50.15	310.88	2.90	-47.25
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004864376	0	30	-1.0	-50.04	267.24	1.47	-48.57
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004864377	0	32	-1.0	-52.73	290.40	1.41	-51.32
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)C1	REAL250004864378	0	34	-1.0	-48.68	303.77	-0.39	-49.07
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=CO1	REAL250004864379	0	30	-1.0	-52.69	277.62	1.12	-51.57
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004864380	0	30	-1.0	-55.36	274.85	-0.73	-56.09
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004864381	0	39	-1.0	-49.62	318.95	3.01	-46.61
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004864382	0	34	-1.0	-46.31	290.24	0.10	-46.21
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004864383	0	32	-1.0	-48.28	282.60	1.31	-46.97
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864384	0	33	-1.0	-47.50	291.41	1.32	-46.18
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004864385	0	37	-1.0	-52.11	303.95	3.20	-48.91
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004864386	0	30	-1.0	-49.50	276.52	0.78	-48.72
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004864387	0	32	-1.0	-47.46	291.98	-0.43	-47.89
COC(C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C)C(C)C	REAL250004864388	0	36	-1.0	-51.49	303.18	1.36	-50.13
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004864389	0	34	-1.0	-51.41	298.47	-0.30	-51.71
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004864390	0	39	-1.0	-50.73	314.06	2.90	-47.83
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004864391	0	34	-1.0	-44.70	295.91	-2.08	-46.78
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004864392	0	33	-1.0	-48.05	284.47	1.91	-46.14
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=CO1	REAL250004864393	0	32	-1.0	-52.72	294.13	-1.86	-54.58
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004864394	0	30	-1.0	-49.77	267.67	1.29	-48.48
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004864395	0	37	-1.0	-50.43	307.48	3.16	-47.27
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864396	0	34	-1.0	-56.93	301.42	1.47	-55.46
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004864397	0	39	-1.0	-49.17	319.41	3.23	-45.94
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004864398	0	28	-1.0	-49.63	263.81	0.31	-49.32
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004864399	0	33	-1.0	-49.38	284.87	1.96	-47.42
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004864400	0	30	-1.0	-47.59	268.54	1.33	-46.26
CCOCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CC1	REAL250004864401	0	37	-1.0	-53.05	311.47	1.98	-51.07
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004864402	0	37	-1.0	-50.91	297.88	2.06	-48.85
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864403	0	41	-1.0	-50.65	327.43	2.94	-47.71
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004864404	0	30	-1.0	-51.48	280.78	1.56	-49.92
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864405	0	38	-1.0	-48.53	317.44	2.67	-45.86
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004864406	0	29	-1.0	-43.38	267.36	-1.03	-44.41
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004864407	0	37	-1.0	-48.18	300.09	0.67	-47.51
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864408	0	36	-1.0	-50.95	297.89	1.27	-49.68
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004864409	0	26	-1.0	-50.59	259.85	-0.84	-51.43
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004864410	0	33	-1.0	-40.44	287.80	1.52	-38.92
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864411	0	36	-1.0	-52.52	300.32	1.19	-51.33
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004864412	0	40	-1.0	-49.48	321.99	0.64	-48.84
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004864412	1	40	-1.0	-49.48	321.99	0.64	-48.84
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)C=CO1	REAL250004864413	0	33	-1.0	-51.64	295.63	1.71	-49.93
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004864414	0	37	-1.0	-49.72	306.61	0.73	-48.99
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)C=CN1C	REAL250004864415	0	34	-1.0	-57.75	297.33	2.37	-55.38
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004864416	0	37	-1.0	-46.58	298.35	0.62	-45.96
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CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004864418	0	29	-1.0	-47.46	269.50	1.05	-46.41
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864419	0	33	-1.0	-51.38	286.75	2.08	-49.30
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004864420	0	32	-1.0	-50.65	282.90	-0.66	-51.31
COC(C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C)C1CC1	REAL250004864421	0	34	-1.0	-50.30	298.14	1.80	-48.50
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=CC=N1	REAL250004864422	0	32	-1.0	-48.90	289.74	1.23	-47.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004864423	0	32	-1.0	-45.01	285.39	1.40	-43.61
COC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCCC1	REAL250004864424	0	37	-1.0	-49.71	303.36	0.75	-48.96
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004864425	0	34	-1.0	-48.00	290.12	-0.11	-48.11
CSC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CC1	REAL250004864426	0	31	-1.0	-48.43	287.12	1.87	-46.56
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864427	0	38	-1.0	-48.19	314.13	2.73	-45.46
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864428	0	37	-1.0	-46.99	312.63	0.92	-46.07
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004864429	0	34	-1.0	-50.36	299.71	0.36	-50.00
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004864430	0	36	-1.0	-49.79	302.35	2.40	-47.39
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=CS1	REAL250004864431	0	30	-1.0	-52.42	285.99	2.06	-50.36
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=C1C	REAL250004864432	0	33	-1.0	-52.50	295.09	1.48	-51.02
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004864433	0	27	-1.0	-48.33	260.09	-0.42	-48.75
COCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCC1	REAL250004864434	0	37	-1.0	-52.82	311.88	1.44	-51.38
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004864435	0	29	-1.0	-50.47	272.15	-1.74	-52.21
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864436	0	33	-1.0	-53.61	300.00	1.55	-52.06
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004864437	0	37	-1.0	-48.81	306.16	2.63	-46.18
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)C=CS1	REAL250004864438	0	30	-1.0	-50.75	281.08	2.03	-48.72
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004864439	0	37	-1.0	-48.56	306.94	3.32	-45.24
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864440	0	33	-1.0	-49.91	289.08	2.04	-47.87
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004864441	0	27	-1.0	-48.01	258.85	0.95	-47.06
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004864442	0	39	-1.0	-50.42	314.83	2.73	-47.69
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004864443	0	27	-1.0	-46.84	271.98	0.67	-46.17
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004864444	0	39	-1.0	-49.98	329.83	3.38	-46.60
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864445	0	35	-1.0	-50.45	302.81	0.62	-49.83
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004864446	0	38	-1.0	-48.12	317.40	2.84	-45.28
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004864447	0	26	-1.0	-53.00	257.95	-0.25	-53.25
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864448	0	39	-1.0	-50.65	319.24	3.19	-47.46
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864449	0	32	-1.0	-53.07	295.92	1.59	-51.48
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864450	0	33	-1.0	-49.43	286.94	1.91	-47.52
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004864451	0	35	-1.0	-51.11	305.01	0.69	-50.42
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004864452	0	39	-1.0	-50.36	312.59	3.07	-47.29
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864453	0	33	-1.0	-48.44	284.53	1.60	-46.84
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004864454	0	31	-1.0	-49.09	290.88	1.98	-47.11
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004864455	0	34	-1.0	-50.20	299.97	2.86	-47.34
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=N1	REAL250004864456	0	32	-1.0	-50.71	293.97	-0.91	-51.62
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864457	0	36	-1.0	-49.26	304.93	2.30	-46.96
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864458	0	33	-1.0	-49.43	283.16	2.23	-47.20
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004864459	0	32	-1.0	-53.78	283.45	1.45	-52.33
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864460	0	32	-1.0	-43.80	286.71	-0.07	-43.87
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004864461	0	30	-1.0	-51.81	277.69	1.29	-50.52
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004864462	0	34	-1.0	-48.90	297.23	2.51	-46.39
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004864463	0	31	-1.0	-56.63	283.75	1.46	-55.17
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=C1	REAL250004864464	0	30	-1.0	-51.21	285.78	1.99	-49.22
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864465	0	36	-1.0	-50.80	306.89	1.37	-49.43
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004864466	0	30	-1.0	-59.06	276.82	0.05	-59.01
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864467	0	36	-1.0	-50.06	310.14	3.01	-47.05
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004864468	0	26	-1.0	-49.38	259.11	-0.54	-49.92
COC(C)(C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C)C1CC1	REAL250004864469	0	37	-1.0	-52.06	301.27	2.16	-49.90
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=C(C)O1	REAL250004864470	0	32	-1.0	-53.44	290.64	-1.80	-55.24
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004864471	0	36	-1.0	-48.15	309.95	3.12	-45.03
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004864472	0	39	-1.0	-46.40	312.23	3.15	-43.25
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004864473	0	33	-1.0	-48.63	287.65	2.22	-46.41
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004864474	0	29	-1.0	-53.02	272.77	-1.60	-54.62
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004864475	0	30	-1.0	-51.23	272.10	1.91	-49.32
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864476	0	34	-1.0	-47.83	299.23	2.29	-45.54
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004864477	0	31	-1.0	-46.83	275.54	-0.68	-47.51
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004864478	0	33	-1.0	-48.02	294.90	2.12	-45.90
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004864479	0	36	-1.0	-50.09	299.31	2.45	-47.64
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004864480	0	39	-1.0	-47.46	313.48	2.93	-44.53
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004864481	0	36	-1.0	-53.21	320.69	2.86	-50.35
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)C1	REAL250004864482	0	37	-1.0	-52.18	317.38	1.22	-50.96
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004864483	0	37	-1.0	-51.22	309.99	3.05	-48.17
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)N=N1	REAL250004864484	0	31	-1.0	-53.47	285.93	-0.16	-53.63
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004864485	0	35	-1.0	-53.97	293.95	0.27	-53.70
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004864486	0	41	-1.0	-47.75	338.90	3.62	-44.13
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004864487	0	37	-1.0	-48.97	303.43	0.76	-48.21
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004864488	0	36	-1.0	-49.10	302.19	2.66	-46.44
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864489	0	33	-1.0	-58.89	295.71	0.56	-58.33
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864490	0	41	-1.0	-48.00	328.52	3.85	-44.15
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)N(C)N=C1	REAL250004864491	0	33	-1.0	-47.52	290.28	1.24	-46.28
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004864492	0	29	-1.0	-43.64	275.25	0.97	-42.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004864493	0	35	-1.0	-50.48	292.04	2.76	-47.72
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004864494	0	37	-1.0	-49.28	304.63	3.20	-46.08
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004864495	0	31	-1.0	-50.55	278.30	2.26	-48.29
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004864496	0	30	-1.0	-48.60	276.46	1.65	-46.95
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004864497	0	31	-1.0	-49.32	281.25	1.91	-47.41
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004864498	0	39	-1.0	-48.27	307.17	2.96	-45.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004864499	0	30	-1.0	-54.18	270.24	1.57	-52.61
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864500	0	36	-1.0	-48.20	300.95	2.15	-46.05
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004864501	0	37	-1.0	-49.72	310.93	3.15	-46.57
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=N1	REAL250004864502	0	33	-1.0	-59.06	298.57	0.74	-58.32
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004864503	0	27	-1.0	-47.02	252.95	0.67	-46.35
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004864504	0	37	-1.0	-50.48	314.25	3.27	-47.21
COC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CC1	REAL250004864505	0	31	-1.0	-48.52	273.50	-0.12	-48.64
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004864506	0	32	-1.0	-46.15	282.35	0.99	-45.16
COCC1(CC(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CC1	REAL250004864507	0	37	-1.0	-48.86	319.48	0.94	-47.92
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004864508	0	33	-1.0	-57.64	297.37	0.77	-56.87
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004864509	0	33	-1.0	-52.12	286.12	2.04	-50.08
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)O1	REAL250004864510	0	31	-1.0	-49.82	288.37	0.76	-49.06
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004864511	0	33	-1.0	-48.81	299.19	2.07	-46.74
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004864512	0	30	-1.0	-52.59	269.75	1.87	-50.72
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004864513	0	39	-1.0	-49.06	318.79	2.99	-46.07
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004864514	0	37	-1.0	-50.50	315.97	3.36	-47.14
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004864515	0	32	-1.0	-50.77	282.56	-0.19	-50.96
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864516	0	38	-1.0	-49.85	311.49	2.46	-47.39
CC(=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C)C(C)(C)C	REAL250004864517	0	39	-1.0	-50.39	318.93	2.96	-47.43
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004864518	0	34	-1.0	-49.48	289.64	2.63	-46.85
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004864519	0	37	-1.0	-49.66	304.59	3.11	-46.55
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)OC=C1	REAL250004864520	0	33	-1.0	-50.84	296.65	1.77	-49.07
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004864521	0	36	-1.0	-50.50	299.22	2.08	-48.42
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864522	0	37	-1.0	-52.95	306.11	2.09	-50.86
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004864523	0	30	-1.0	-55.83	283.36	0.49	-55.34
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864524	0	33	-1.0	-50.01	291.51	2.15	-47.86
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004864525	0	29	-1.0	-58.95	273.80	0.41	-58.54
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864526	0	30	-1.0	-52.50	274.57	0.98	-51.52
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864527	0	34	-1.0	-48.94	299.22	-0.62	-49.56
COC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)C1	REAL250004864528	0	34	-1.0	-48.42	295.88	0.10	-48.32
CCOC(C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C)C1CC1	REAL250004864529	0	37	-1.0	-52.07	317.63	2.62	-49.45
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004864530	0	29	-1.0	-43.37	262.11	0.61	-42.76
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004864531	0	29	-1.0	-52.90	278.83	0.17	-52.73
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004864532	0	29	-1.0	-47.64	267.72	-3.39	-51.03
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COC(C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C)C1CCC1	REAL250004864535	0	37	-1.0	-50.83	314.37	2.32	-48.51
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004864536	0	32	-1.0	-48.76	281.86	0.14	-48.62
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004864537	0	34	-1.0	-49.26	290.20	2.46	-46.80
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004864538	0	34	-1.0	-49.30	294.42	2.68	-46.62
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CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004864540	0	36	-1.0	-45.19	301.13	-0.35	-45.54
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CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864543	0	36	-1.0	-46.32	308.68	-1.03	-47.35
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CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004864545	0	32	-1.0	-47.29	286.71	-0.73	-48.02
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CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864547	0	36	-1.0	-52.40	303.64	1.47	-50.93
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004864548	0	37	-1.0	-50.56	314.55	3.28	-47.28
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CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004864553	0	37	-1.0	-46.90	312.34	0.90	-46.00
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CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004864555	0	28	-1.0	-45.03	276.52	0.81	-44.22
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CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004864557	0	37	-1.0	-50.94	314.95	3.49	-47.45
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004864558	0	28	-1.0	-51.77	267.08	-2.19	-53.96
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)O1	REAL250004864559	0	32	-1.0	-51.29	292.76	-1.41	-52.70
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CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004864561	0	34	-1.0	-62.60	294.32	-0.35	-62.95
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CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864564	0	38	-1.0	-47.84	311.36	3.33	-44.51
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004864565	0	35	-1.0	-52.12	310.78	3.75	-48.37
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004864566	0	37	-1.0	-48.45	303.96	2.88	-45.57
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004864567	0	34	-1.0	-46.70	296.92	-1.66	-48.36
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004864568	0	37	-1.0	-48.63	320.28	3.64	-44.99
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CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004864570	0	31	-1.0	-51.21	280.71	0.97	-50.24
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004864571	0	34	-1.0	-52.53	292.14	1.21	-51.32
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CC1	REAL250004864572	0	37	-1.0	-48.49	310.31	2.83	-45.66
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004864573	0	37	-1.0	-50.35	303.69	1.88	-48.47
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004864574	0	37	-1.0	-50.43	305.53	3.24	-47.19
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004864575	0	34	-1.0	-50.00	290.03	3.02	-46.98
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864576	0	33	-1.0	-55.67	301.54	1.28	-54.39
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004864577	0	37	-1.0	-49.85	308.07	2.71	-47.14
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CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004864579	0	28	-1.0	-58.44	264.88	-0.48	-58.92
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004864580	0	33	-1.0	-47.02	284.14	1.54	-45.48
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864581	0	37	-1.0	-46.96	317.77	1.23	-45.73
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004864582	0	29	-1.0	-47.74	270.76	0.22	-47.52
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004864583	0	31	-1.0	-46.41	286.28	0.15	-46.26
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004864584	0	34	-1.0	-51.74	291.73	2.40	-49.34
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004864585	0	37	-1.0	-48.62	307.73	3.01	-45.61
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004864586	0	34	-1.0	-48.89	291.23	2.13	-46.76
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CC1	REAL250004864587	0	39	-1.0	-51.74	331.32	3.52	-48.22
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=NO1	REAL250004864588	0	32	-1.0	-55.75	291.51	1.19	-54.56
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=C1	REAL250004864589	0	32	-1.0	-49.46	292.28	1.18	-48.28
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CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864591	0	37	-1.0	-46.50	313.16	0.70	-45.80
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004864592	0	34	-1.0	-50.25	300.09	0.19	-50.06
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004864593	0	27	-1.0	-46.36	261.82	0.42	-45.94
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004864594	0	34	-1.0	-49.21	290.50	2.31	-46.90
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004864595	0	37	-1.0	-48.92	305.47	0.50	-48.42
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004864596	0	32	-1.0	-60.39	291.82	-0.63	-61.02
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004864597	0	31	-1.0	-40.18	282.06	-0.53	-40.71
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864598	0	33	-1.0	-49.24	294.95	-1.68	-50.92
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004864599	0	35	-1.0	-49.38	297.81	0.68	-48.70
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004864600	0	39	-1.0	-48.35	328.47	3.49	-44.86
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864601	0	37	-1.0	-54.82	310.62	1.09	-53.73
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004864602	0	37	-1.0	-49.68	299.89	3.03	-46.65
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004864603	0	35	-1.0	-50.58	295.90	0.91	-49.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004864604	0	36	-1.0	-48.30	304.80	2.70	-45.60
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004864605	0	30	-1.0	-53.67	267.85	1.34	-52.33
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864606	0	32	-1.0	-48.76	292.16	0.98	-47.78
COC1(CC(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CC1	REAL250004864607	0	34	-1.0	-50.77	297.97	0.82	-49.95
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=C1	REAL250004864608	0	29	-1.0	-46.70	280.71	0.52	-46.18
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004864609	0	30	-1.0	-51.64	274.32	1.43	-50.21
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004864610	0	32	-1.0	-43.81	280.77	1.29	-42.52
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004864611	0	32	-1.0	-51.75	281.40	1.27	-50.48
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004864612	0	33	-1.0	-46.95	289.88	2.17	-44.78
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CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004864614	0	28	-1.0	-44.20	266.85	1.22	-42.98
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004864615	0	36	-1.0	-49.27	312.72	0.28	-48.99
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004864616	0	31	-1.0	-50.23	285.93	1.18	-49.05
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004864617	0	28	-1.0	-56.90	263.28	0.92	-55.98
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CCC(C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C)C(C)C	REAL250004864619	0	38	-1.0	-47.62	302.70	2.80	-44.82
CC(=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C)C(C)C	REAL250004864620	0	36	-1.0	-49.54	303.76	2.40	-47.14
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004864621	0	32	-1.0	-46.69	292.16	1.02	-45.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004864622	0	35	-1.0	-50.68	299.63	0.75	-49.93
CC(C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C)=C1CC1	REAL250004864623	0	31	-1.0	-51.77	280.24	2.33	-49.44
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CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864628	0	29	-1.0	-47.10	263.74	0.64	-46.46
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004864629	0	36	-1.0	-50.58	296.50	2.10	-48.48
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864630	0	34	-1.0	-57.84	300.09	1.63	-56.21
C#CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCCC1	REAL250004864631	0	35	-1.0	-51.03	303.54	2.82	-48.21
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCO1	REAL250004864634	0	32	-1.0	-49.86	279.99	0.68	-49.18
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CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004864636	0	30	-1.0	-48.85	273.02	-3.16	-52.01
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004864637	0	34	-1.0	-49.74	293.54	-1.37	-51.11
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004864638	0	27	-1.0	-53.68	252.06	0.85	-52.83
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004864639	0	28	-1.0	-49.51	265.66	-0.83	-50.34
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864640	0	36	-1.0	-48.08	309.02	2.77	-45.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004864641	0	35	-1.0	-53.94	300.47	1.35	-52.59
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864642	0	41	-1.0	-48.13	327.82	3.14	-44.99
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004864643	0	31	-1.0	-50.46	280.90	2.19	-48.27
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004864644	0	32	-1.0	-48.86	287.04	-2.65	-51.51
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004864645	0	30	-1.0	-50.76	283.73	-0.18	-50.94
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004864646	0	33	-1.0	-46.52	295.32	2.19	-44.33
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004864647	0	29	-1.0	-47.70	267.76	-3.40	-51.10
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004864648	0	29	-1.0	-47.77	267.73	-3.39	-51.16
CCC(CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C)C1CC1	REAL250004864649	0	39	-1.0	-48.24	323.11	3.50	-44.74
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864650	0	34	-1.0	-51.47	296.69	2.90	-48.57
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004864651	0	34	-1.0	-46.31	301.23	0.83	-45.48
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004864652	0	32	-1.0	-46.32	293.83	-2.00	-48.32
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004864653	0	33	-1.0	-46.57	285.16	1.86	-44.71
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004864654	0	39	-1.0	-50.85	318.00	3.03	-47.82
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864655	0	33	-1.0	-50.67	298.41	1.90	-48.77
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)C1	REAL250004864656	0	39	-1.0	-49.79	319.49	3.02	-46.77
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004864657	0	32	-1.0	-46.43	285.41	1.43	-45.00
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004864658	0	30	-1.0	-50.04	267.24	1.47	-48.57
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)C=NS1	REAL250004864659	0	29	-1.0	-45.25	276.10	0.81	-44.44
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=N1	REAL250004864660	0	32	-1.0	-61.57	293.56	1.35	-60.22
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004864661	0	35	-1.0	-46.42	300.68	1.89	-44.53
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864662	0	30	-1.0	-46.38	286.67	1.87	-44.51
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004864663	0	39	-1.0	-48.91	319.92	3.10	-45.81
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004864664	0	39	-1.0	-48.24	326.56	3.64	-44.60
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004864665	0	39	0.0	-53.96	316.91	2.15	-51.81
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004864665	1	39	0.0	-42.92	310.66	2.36	-40.56
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864666	0	39	-1.0	-46.20	318.12	2.82	-43.38
CCC(CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C)OC	REAL250004864667	0	36	-1.0	-50.68	303.51	1.57	-49.11
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004864668	0	35	-1.0	-44.03	303.25	1.36	-42.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004864669	0	36	-1.0	-50.12	308.14	2.60	-47.52
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004864670	0	35	-1.0	-47.81	301.56	0.42	-47.39
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004864671	0	32	-1.0	-52.00	279.50	-0.05	-52.05
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004864672	0	34	-1.0	-48.84	289.34	2.45	-46.39
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004864673	0	32	-1.0	-48.94	285.98	1.16	-47.78
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004864674	0	39	-1.0	-49.63	324.31	3.08	-46.55
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004864675	0	31	-1.0	-47.51	284.98	1.00	-46.51
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004864676	0	33	-1.0	-41.83	292.79	1.40	-40.43
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004864677	0	35	-1.0	-51.39	301.70	0.31	-51.08
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004864678	0	33	-1.0	-46.21	290.00	1.81	-44.40
CCSCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864679	0	30	-1.0	-49.05	280.30	1.16	-47.89
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004864680	0	34	-1.0	-52.94	292.69	1.40	-51.54
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004864681	0	35	-1.0	-52.52	296.09	0.33	-52.19
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004864682	0	34	-1.0	-49.07	301.22	2.57	-46.50
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004864683	0	34	-1.0	-46.48	301.21	2.20	-44.28
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004864684	0	37	-1.0	-48.61	307.64	3.02	-45.59
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CC1	REAL250004864685	0	37	-1.0	-48.59	310.38	2.89	-45.70
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C)C(C)C	REAL250004864686	0	41	-1.0	-48.41	323.54	2.99	-45.42
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004864687	0	34	-1.0	-49.67	289.12	2.71	-46.96
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004864688	0	35	-1.0	-51.85	305.94	0.69	-51.16
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864689	0	34	-1.0	-50.26	305.62	2.65	-47.61
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004864690	0	34	-1.0	-48.82	291.38	2.53	-46.29
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004864691	0	35	-1.0	-49.07	306.42	2.48	-46.59
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004864692	0	30	-1.0	-47.86	274.42	-0.34	-48.20
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864693	0	31	-1.0	-49.90	286.20	-0.58	-50.48
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004864694	0	32	-1.0	-50.04	289.73	-0.69	-50.73
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004864695	0	31	-1.0	-52.68	280.91	2.07	-50.61
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004864696	0	28	-1.0	-51.57	270.87	-0.24	-51.81
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)N=N1	REAL250004864697	0	31	-1.0	-50.65	288.09	-1.14	-51.79
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004864698	0	37	-1.0	-48.91	308.87	3.40	-45.51
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004864699	0	32	-1.0	-49.80	280.47	0.04	-49.76
C=CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCC1	REAL250004864700	0	34	-1.0	-51.04	290.89	2.41	-48.63
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004864701	0	35	-1.0	-48.56	295.67	0.25	-48.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004864702	0	34	-1.0	-51.27	294.39	2.42	-48.85
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004864703	0	28	-1.0	-48.98	263.94	0.45	-48.53
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004864704	0	37	-1.0	-49.17	308.14	0.42	-48.75
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864705	0	30	-1.0	-50.58	268.72	-0.08	-50.66
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004864706	0	34	-1.0	-50.23	284.73	2.28	-47.95
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=C1	REAL250004864707	0	32	-1.0	-55.52	290.74	1.00	-54.52
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004864708	0	37	-1.0	-53.80	306.23	1.27	-52.53
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=NN1C	REAL250004864709	0	33	-1.0	-59.66	296.15	0.53	-59.13
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN=CC=C3C)C[C@@H]12	REAL250004864710	0	35	-1.0	-54.76	308.14	0.79	-53.97
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004864711	0	37	-1.0	-52.72	306.50	1.80	-50.92
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004864712	0	37	-1.0	-49.03	315.60	3.46	-45.57
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864713	0	41	-1.0	-48.74	331.32	3.05	-45.69
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004864714	0	27	-1.0	-47.77	257.79	0.81	-46.96
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004864715	0	27	-1.0	-48.46	257.34	0.99	-47.47
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004864716	0	34	-1.0	-51.84	295.74	2.46	-49.38
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004864717	0	30	-1.0	-54.56	274.12	1.11	-53.45
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004864718	0	33	-1.0	-47.40	287.58	2.06	-45.34
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004864719	0	32	-1.0	-47.64	280.02	-0.36	-48.00
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004864720	0	33	-1.0	-50.67	287.17	1.92	-48.75
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004864721	0	34	-1.0	-51.27	287.56	-0.05	-51.32
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004864722	0	30	-1.0	-47.51	273.29	1.60	-45.91
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004864723	0	30	-1.0	-40.88	284.18	0.54	-40.34
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004864724	0	36	-1.0	-49.84	311.36	2.08	-47.76
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004864725	0	35	-1.0	-51.43	302.07	1.57	-49.86
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004864726	0	37	-1.0	-50.37	305.57	2.85	-47.52
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004864727	0	37	-1.0	-52.11	307.72	3.32	-48.79
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004864728	0	35	-1.0	-47.61	300.84	2.10	-45.51
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004864729	0	29	-1.0	-53.03	270.75	1.70	-51.33
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004864730	0	39	0.0	-56.08	320.90	2.30	-53.78
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864731	0	29	-1.0	-52.09	276.13	0.72	-51.37
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004864732	0	29	-1.0	-51.36	268.72	1.96	-49.40
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004864733	0	28	-1.0	-47.89	260.23	-3.81	-51.70
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004864734	0	35	-1.0	-51.58	292.90	2.94	-48.64
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004864735	0	34	-1.0	-50.45	297.33	2.72	-47.73
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)=CN1C	REAL250004864736	0	34	-1.0	-59.59	301.33	2.38	-57.21
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)O1	REAL250004864737	0	29	-1.0	-49.44	272.53	-2.43	-51.87
O=C([N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1)C1CC1	REAL250004864738	0	28	-1.0	-48.03	267.17	-0.86	-48.89
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004864739	0	33	-1.0	-46.35	294.88	-0.28	-46.63
O=C([N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1)C1CCC1	REAL250004864740	0	31	-1.0	-48.00	283.39	-0.35	-48.35
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004864741	0	31	-1.0	-48.59	286.04	-0.35	-48.94
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004864742	0	31	-1.0	-48.65	288.54	-0.19	-48.84
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004864743	0	33	-1.0	-47.25	295.32	-0.35	-47.60
CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004864744	0	24	-1.0	-46.10	236.34	-2.46	-48.56
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004864745	0	33	-1.0	-47.54	297.08	-0.45	-47.99
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004864746	0	30	-1.0	-46.88	277.20	-0.98	-47.86
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004864747	0	33	-1.0	-46.74	299.65	-0.10	-46.84
CCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004864748	0	30	-1.0	-46.57	278.15	-0.88	-47.45
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004864749	0	31	-1.0	-47.17	287.58	-0.11	-47.28
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004864750	0	31	-1.0	-46.35	290.96	-0.32	-46.67
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004864751	0	31	-1.0	-48.80	291.32	-0.27	-49.07
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004864752	0	31	-1.0	-49.84	287.08	-0.27	-50.11
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3NC(=O)OC3=C2)CC1	REAL250004864753	0	31	-1.0	-48.72	286.87	-0.19	-48.91
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C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004864755	0	31	-1.0	-48.62	288.54	-0.19	-48.81
CCC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004864756	0	27	-1.0	-46.33	256.65	-1.65	-47.98
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004864757	0	31	-1.0	-48.63	288.56	-0.18	-48.81
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004864758	0	33	-1.0	-56.09	296.75	1.21	-54.88
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004864759	0	33	-1.0	-53.17	287.21	1.71	-51.46
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004864760	0	38	-1.0	-51.22	314.92	2.29	-48.93
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1NCC	REAL250004864761	0	41	-1.0	-51.56	341.19	3.25	-48.31
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004864762	0	33	-1.0	-55.97	297.07	1.20	-54.77
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004864763	0	36	-1.0	-53.07	303.42	2.21	-50.86
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004864764	0	39	-1.0	-53.13	319.75	2.80	-50.33
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004864765	0	41	-1.0	-50.07	329.88	2.81	-47.26
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCC	REAL250004864766	0	36	-1.0	-54.11	311.27	1.27	-52.84
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004864767	0	36	-1.0	-53.87	306.17	2.23	-51.64
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004864768	0	41	-1.0	-51.83	337.25	2.98	-48.85
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004864769	0	36	-1.0	-52.53	303.13	2.41	-50.12
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(CC)CC	REAL250004864770	0	41	-1.0	-51.18	331.21	3.49	-47.69
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CSC	REAL250004864771	0	33	-1.0	-52.46	299.75	1.35	-51.11
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CC	REAL250004864772	0	38	-1.0	-52.23	315.36	2.22	-50.01
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004864773	0	38	-1.0	-52.43	317.12	2.12	-50.31
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004864774	0	35	-1.0	-51.65	297.24	1.58	-50.07
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1NCC	REAL250004864775	0	38	-1.0	-51.63	319.69	2.47	-49.16
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1NCC	REAL250004864776	0	35	-1.0	-51.40	298.19	1.68	-49.72
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004864777	0	36	-1.0	-52.07	307.63	2.46	-49.61
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004864778	0	36	-1.0	-54.21	309.63	1.01	-53.20
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004864779	0	36	-1.0	-54.21	309.63	1.01	-53.20
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC	REAL250004864780	0	41	-1.0	-53.27	331.35	2.60	-50.67
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1NCC	REAL250004864781	0	39	-1.0	-54.83	327.70	3.10	-51.73
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004864782	0	32	-1.0	-57.02	291.58	-2.28	-59.30
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1NCC	REAL250004864783	0	37	-1.0	-54.27	324.17	1.84	-52.43
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1NCC	REAL250004864784	0	36	-1.0	-51.21	311.00	2.25	-48.96
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004864785	0	39	-1.0	-51.68	329.81	3.25	-48.43
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004864786	0	41	-1.0	-51.58	331.26	2.78	-48.80
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1NCC	REAL250004864787	0	41	-1.0	-52.42	336.86	2.98	-49.44
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004864788	0	37	-1.0	-52.38	312.23	2.70	-49.68
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004864789	0	39	-1.0	-52.41	324.59	2.99	-49.42
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1NCC	REAL250004864790	0	36	-1.0	-54.02	311.36	2.28	-51.74
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(CC)CC1	REAL250004864791	0	39	-1.0	-54.71	329.64	2.88	-51.83
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004864792	0	35	-1.0	-53.97	304.45	0.79	-53.18
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004864793	0	39	-1.0	-51.84	327.19	3.06	-48.78
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004864794	0	39	-1.0	-53.96	321.94	2.75	-51.21
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1NCC	REAL250004864795	0	39	-1.0	-51.53	332.50	3.03	-48.50
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004864796	0	37	-1.0	-55.70	314.74	2.80	-52.90
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004864797	0	37	-1.0	-55.64	315.86	2.92	-52.72
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1NCC	REAL250004864798	0	36	-1.0	-54.95	307.12	2.28	-52.67
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004864799	0	39	-1.0	-53.06	323.16	2.80	-50.26
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004864800	0	36	-1.0	-53.69	306.91	2.38	-51.31
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004864801	0	39	-1.0	-53.18	323.80	2.92	-50.26
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004864802	0	39	-1.0	-53.17	323.81	2.92	-50.25
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004864803	0	37	-1.0	-49.14	313.94	0.05	-49.09
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004864804	0	36	-1.0	-49.46	315.35	-1.39	-50.85
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1NCC	REAL250004864805	0	37	-1.0	-53.04	325.47	2.99	-50.05
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004864806	0	39	-1.0	-51.81	327.62	2.95	-48.86
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)CC	REAL250004864807	0	41	-1.0	-51.40	333.14	2.95	-48.45
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004864808	0	36	-1.0	-53.74	308.59	2.38	-51.36
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004864809	0	36	-1.0	-53.70	308.58	2.38	-51.32
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC	REAL250004864810	0	32	-1.0	-51.15	276.69	0.92	-50.23
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1NCC	REAL250004864811	0	39	-1.0	-55.20	328.09	2.98	-52.22
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC	REAL250004864812	0	39	-1.0	-53.99	330.00	3.14	-50.85
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=C(C)CC	REAL250004864813	0	39	-1.0	-53.66	327.71	2.99	-50.67
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1NCC	REAL250004864814	0	39	-1.0	-51.92	325.88	2.51	-49.41
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1CC	REAL250004864815	0	39	-1.0	-53.14	324.52	3.14	-50.00
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004864816	0	36	-1.0	-55.04	319.07	2.20	-52.84
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004864817	0	39	-1.0	-52.27	326.97	3.09	-49.18
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004864818	0	37	-1.0	-54.32	319.65	3.17	-51.15
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004864819	0	33	-1.0	-51.26	293.87	1.75	-49.51
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004864820	0	37	-1.0	-52.04	317.54	0.89	-51.15
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1NCC	REAL250004864821	0	39	-1.0	-53.85	332.86	3.06	-50.79
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004864822	0	35	-1.0	-46.82	303.04	1.70	-45.12
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CCOC	REAL250004864823	0	37	-1.0	-54.83	323.63	0.56	-54.27
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004864824	0	37	-1.0	-54.98	321.63	2.05	-52.93
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004864825	0	34	-1.0	-47.51	308.21	2.12	-45.39
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004864826	0	34	-1.0	-60.40	304.22	1.99	-58.41
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1NCC	REAL250004864827	0	39	-1.0	-51.29	332.61	2.91	-48.38
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004864828	0	37	-1.0	-55.49	321.59	3.24	-52.25
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC	REAL250004864829	0	35	-1.0	-50.24	304.66	1.73	-48.51
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004864830	0	36	-1.0	-52.40	314.37	-2.25	-54.65
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004864831	0	33	-1.0	-48.46	294.01	1.80	-46.66
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004864832	0	37	-1.0	-54.32	322.25	3.11	-51.21
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004864833	0	36	-1.0	-53.74	308.59	2.38	-51.36
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004864834	0	36	-1.0	-54.17	309.63	1.01	-53.16
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004864835	0	39	-1.0	-54.78	328.09	3.02	-51.76
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1NCC	REAL250004864836	0	35	-1.0	-56.02	317.05	1.80	-54.22
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1NCC	REAL250004864837	0	35	-1.0	-54.81	310.07	2.87	-51.94
CCNC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004864838	0	34	-1.0	-50.69	301.16	-2.72	-53.41
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC2)C=CC=C1[N+](=O)[O-]	REAL250004864839	0	33	-1.0	-51.14	300.47	4.06	-47.08
CC(=O)[N-]S(=O)(=O)CC1=CC=CC([N+](=O)[O-])=C1C	REAL250004864840	0	29	-1.0	-49.12	265.27	2.43	-46.69
CCC(=O)[N-]S(=O)(=O)CC1=CC=CC([N+](=O)[O-])=C1C	REAL250004864841	0	32	-1.0	-49.06	285.56	3.22	-45.84
CC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1OC(F)(F)O2	REAL250004864842	0	24	-1.0	-51.80	244.74	-0.88	-52.68
CCC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1OC(F)(F)O2	REAL250004864843	0	27	-1.0	-51.86	265.06	-0.07	-51.93
CC(C)(C)OC(=O)N1CCN(C(=O)C2CC2)S1(=O)=O	REAL250004864844	0	37	0.0	-11.53	306.96	2.23	-9.30
CC(=O)N1CCN(C(=O)OC(C)(C)C)S1(=O)=O	REAL250004864845	0	33	0.0	-12.09	275.20	0.68	-11.41
CC(C)C(=O)N1CCN(C(=O)OC(C)(C)C)S1(=O)=O	REAL250004864846	0	39	0.0	-11.07	309.66	2.08	-8.99
CCCC(=O)N1CCN(C(=O)OC(C)(C)C)S1(=O)=O	REAL250004864847	0	39	0.0	-11.21	318.37	2.26	-8.95
CCC(=O)N1CCN(C(=O)OC(C)(C)C)S1(=O)=O	REAL250004864848	0	36	0.0	-11.17	295.93	1.54	-9.63
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=CN1C	REAL250004864849	0	34	-1.0	-63.61	310.49	1.10	-62.51
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2CC2)=CN1C	REAL250004864850	0	34	-1.0	-60.53	300.95	1.60	-58.93
CC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864851	0	39	-1.0	-58.78	328.66	2.19	-56.59
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=CN1C	REAL250004864852	0	34	-1.0	-63.37	310.81	1.10	-62.27
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2CCC2)=CN1C	REAL250004864853	0	37	-1.0	-59.96	317.33	2.09	-57.87
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2CCCC2)=CN1C	REAL250004864854	0	40	-1.0	-60.08	333.64	2.68	-57.40
CCOCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864855	0	37	-1.0	-61.23	325.01	1.16	-60.07
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864856	0	37	-1.0	-61.43	320.13	2.12	-59.31
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2CC2C)=CN1C	REAL250004864857	0	37	-1.0	-61.21	322.32	2.27	-58.94
CSCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864858	0	34	-1.0	-59.67	313.50	1.24	-58.43
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864859	0	39	-1.0	-59.68	329.11	2.11	-57.57
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=CN1C	REAL250004864860	0	39	-1.0	-60.01	330.87	2.01	-58.00
CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864861	0	36	-1.0	-59.12	310.98	1.48	-57.64
CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864862	0	39	-1.0	-59.01	333.43	2.36	-56.65
CCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864863	0	36	-1.0	-58.82	311.93	1.58	-57.24
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)CC2CC2)=CN1C	REAL250004864864	0	37	-1.0	-59.38	321.35	2.35	-57.03
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864865	0	37	-1.0	-61.44	323.38	0.90	-60.54
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864866	0	37	-1.0	-61.44	323.38	0.90	-60.54
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864867	0	40	-1.0	-62.36	341.45	3.01	-59.35
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=CN1C	REAL250004864868	0	33	-1.0	-64.95	305.32	-2.38	-67.33
C=CCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864869	0	37	-1.0	-58.53	324.74	2.14	-56.39
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)CCC2CC2)=CN1C	REAL250004864870	0	40	-1.0	-59.06	343.55	3.15	-55.91
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=CN1C	REAL250004864871	0	38	-1.0	-59.94	325.97	2.59	-57.35
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)CC2CCC2)=CN1C	REAL250004864872	0	40	-1.0	-59.88	338.32	2.88	-57.00
CCC=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864873	0	37	-1.0	-61.40	325.11	2.18	-59.22
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C(C)C)=N2)CC1	REAL250004864874	0	40	-1.0	-61.89	343.43	2.77	-59.12
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2=COCC2)=CN1C	REAL250004864875	0	36	-1.0	-61.54	318.19	0.68	-60.86
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=CN1C	REAL250004864876	0	40	-1.0	-59.64	340.43	2.90	-56.74
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=CN1C	REAL250004864877	0	40	-1.0	-61.65	335.69	2.64	-59.01
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864878	0	40	-1.0	-58.85	346.24	2.92	-55.93
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=CN1C	REAL250004864879	0	38	-1.0	-63.32	328.48	2.70	-60.62
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=CN1C	REAL250004864880	0	38	-1.0	-63.24	329.59	2.81	-60.43
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864881	0	37	-1.0	-62.52	320.87	2.18	-60.34
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=CN1C	REAL250004864882	0	40	-1.0	-60.59	336.88	2.70	-57.89
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=CN1C	REAL250004864883	0	37	-1.0	-60.47	320.80	2.26	-58.21
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=CN1C	REAL250004864884	0	40	-1.0	-60.75	337.55	2.81	-57.94
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=CN1C	REAL250004864885	0	40	-1.0	-60.78	337.56	2.81	-57.97
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864886	0	38	-1.0	-60.35	339.21	2.88	-57.47
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=CN1C	REAL250004864887	0	40	-1.0	-59.28	341.35	2.85	-56.43
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=CN1C	REAL250004864888	0	37	-1.0	-61.17	322.33	2.27	-58.90
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=CN1C	REAL250004864889	0	37	-1.0	-60.70	322.50	2.26	-58.44
CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864890	0	33	-1.0	-58.46	290.44	0.81	-57.65
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864891	0	40	-1.0	-62.89	341.85	2.87	-60.02
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864892	0	40	-1.0	-61.36	343.72	3.03	-58.33
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864893	0	40	-1.0	-61.14	341.60	2.89	-58.25
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864894	0	40	-1.0	-59.55	339.63	2.41	-57.14
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864895	0	40	-1.0	-60.77	338.26	3.04	-57.73
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)CCCC#N)=CN1C	REAL250004864896	0	37	-1.0	-62.20	332.78	2.10	-60.10
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)CC2CC2C)=CN1C	REAL250004864897	0	40	-1.0	-59.65	342.75	3.03	-56.62
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=CN1C	REAL250004864898	0	38	-1.0	-61.73	333.38	3.07	-58.66
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=CN1C	REAL250004864899	0	34	-1.0	-59.12	307.76	1.64	-57.48
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864900	0	40	-1.0	-61.17	346.61	2.96	-58.21
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C(C)CF)=CN1C	REAL250004864901	0	36	-1.0	-54.23	316.78	1.59	-52.64
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=CN1C	REAL250004864902	0	35	-1.0	-54.72	322.12	2.01	-52.71
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=CN1C	REAL250004864903	0	35	-1.0	-67.70	317.94	1.90	-65.80
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864904	0	40	-1.0	-58.58	346.36	2.80	-55.78
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1)=C1CC1	REAL250004864905	0	38	-1.0	-63.08	335.32	3.13	-59.95
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864906	0	36	-1.0	-57.18	318.40	1.62	-55.56
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2CC2F)=CN1C	REAL250004864907	0	34	-1.0	-65.05	307.16	1.66	-63.39
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=CN1C	REAL250004864908	0	38	-1.0	-61.71	336.00	3.00	-58.71
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=CN1C	REAL250004864909	0	37	-1.0	-61.17	322.33	2.27	-58.90
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864910	0	37	-1.0	-60.65	323.54	0.89	-59.76
CC(C)C1=NC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=CN1C	REAL250004864911	0	40	-1.0	-60.18	333.67	2.73	-57.45
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864912	0	36	-1.0	-63.18	330.79	1.70	-61.48
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C(C)C)=N1	REAL250004864913	0	36	-1.0	-62.40	323.81	2.76	-59.64
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)O2)=C1	REAL250004864914	0	25	-1.0	-57.09	266.03	0.87	-56.22
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)N=C2)=C1	REAL250004864915	0	32	-1.0	-64.41	302.72	1.29	-63.12
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=CSC=C2)=C1	REAL250004864916	0	31	-1.0	-56.66	300.47	2.68	-53.98
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCOCC2)=C1	REAL250004864917	0	32	-1.0	-58.23	282.31	0.09	-58.14
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004864918	0	31	-1.0	-62.54	297.83	2.63	-59.91
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)O1	REAL250004864919	0	32	-1.0	-62.40	303.41	2.48	-59.92
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=C2)=C1	REAL250004864920	0	29	-1.0	-59.83	287.39	2.74	-57.09
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCCCC2)=C1	REAL250004864921	0	37	-1.0	-58.61	308.77	3.23	-55.38
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C(C)S1	REAL250004864922	0	31	-1.0	-61.85	297.71	2.81	-59.04
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=C1F	REAL250004864923	0	31	-1.0	-59.61	293.25	3.07	-56.54
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=N1	REAL250004864924	0	31	-1.0	-56.79	293.65	-0.92	-57.71
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)=C1	REAL250004864925	0	35	-1.0	-60.61	294.91	2.80	-57.81
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2Cl)=C1	REAL250004864926	0	28	-1.0	-62.60	279.08	2.88	-59.72
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)=C1	REAL250004864927	0	28	-1.0	-56.53	272.95	2.43	-54.10
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)C=C2)=C1	REAL250004864928	0	28	-1.0	-56.84	283.27	2.88	-53.96
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=C1	REAL250004864929	0	27	-1.0	-59.65	261.52	0.57	-59.08
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)=C1	REAL250004864930	0	28	-1.0	-57.86	279.16	2.06	-55.80
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004864931	0	25	-1.0	-62.34	248.97	0.25	-62.09
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)SC=C1	REAL250004864932	0	28	-1.0	-60.81	274.64	1.97	-58.84
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)S1	REAL250004864933	0	28	-1.0	-61.55	279.57	2.07	-59.48
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=C2)=C1	REAL250004864934	0	28	-1.0	-59.74	283.28	2.88	-56.86
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)=C1	REAL250004864935	0	29	-1.0	-61.89	281.50	1.64	-60.25
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=C1	REAL250004864936	0	32	-1.0	-61.19	295.96	1.68	-59.51
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)=C1	REAL250004864937	0	28	-1.0	-66.82	271.11	2.44	-64.38
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=C1	REAL250004864938	0	28	-1.0	-62.70	266.72	2.35	-60.35
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2)=C1	REAL250004864939	0	34	-1.0	-57.97	310.48	3.76	-54.21
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCCC2)=C1	REAL250004864940	0	34	-1.0	-59.28	291.09	2.51	-56.77
CCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864941	0	33	-1.0	-57.16	293.58	2.29	-54.87
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CSC=C2)=C1	REAL250004864942	0	25	-1.0	-61.41	257.88	1.21	-60.20
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=CO1	REAL250004864943	0	28	-1.0	-61.47	267.46	1.05	-60.42
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)=C1	REAL250004864944	0	32	-1.0	-59.65	284.28	2.50	-57.15
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004864945	0	25	-1.0	-62.24	249.29	0.25	-61.99
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004864946	0	32	-1.0	-64.69	296.03	1.67	-63.02
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2)=C1	REAL250004864947	0	29	-1.0	-55.99	287.36	2.76	-53.23
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004864948	0	31	-1.0	-58.80	272.14	1.84	-56.96
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864949	0	31	-1.0	-61.92	282.61	3.03	-58.89
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004864950	0	34	-1.0	-62.54	303.99	3.70	-58.84
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=CC(C)=C1	REAL250004864951	0	34	-1.0	-64.06	309.36	3.69	-60.37
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2CCCC2)=C1	REAL250004864952	0	37	-1.0	-57.98	314.62	3.34	-54.64
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)=C1	REAL250004864953	0	28	-1.0	-60.28	272.97	2.44	-57.84
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CS2)=C1	REAL250004864954	0	25	-1.0	-60.81	257.74	1.29	-59.52
CN1C=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=C1	REAL250004864955	0	33	-1.0	-55.92	282.27	1.86	-54.06
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=NN1C	REAL250004864956	0	31	-1.0	-61.93	286.48	0.52	-61.41
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004864957	0	34	-1.0	-55.60	312.56	0.74	-54.86
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=C1	REAL250004864958	0	34	-1.0	-62.38	309.44	3.80	-58.58
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C(C)=C1	REAL250004864959	0	34	-1.0	-62.07	303.97	3.71	-58.36
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2F)=C1	REAL250004864960	0	31	-1.0	-62.77	294.35	2.98	-59.79
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004864961	0	31	-1.0	-63.52	287.96	3.03	-60.49
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=C1C	REAL250004864962	0	34	-1.0	-64.12	304.93	3.57	-60.55
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2CCCCC2)=C1	REAL250004864963	0	40	-1.0	-57.73	331.11	3.94	-53.79
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864964	0	33	-1.0	-57.45	289.64	2.03	-55.42
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)=C1	REAL250004864965	0	28	-1.0	-61.01	271.12	0.04	-60.97
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)=C1	REAL250004864966	0	32	-1.0	-58.75	282.93	2.40	-56.35
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C(C)O1	REAL250004864967	0	31	-1.0	-61.90	290.81	1.91	-59.99
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864968	0	34	-1.0	-59.58	305.70	3.44	-56.14
CN1C=NC(S(=O)(=O)[N-]C(=O)CSCC#N)=C1	REAL250004864969	0	26	-1.0	-59.40	272.95	1.03	-58.37
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)=C1	REAL250004864970	0	29	-1.0	-62.63	270.61	2.21	-60.42
CSC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864971	0	28	-1.0	-59.28	270.69	0.97	-58.31
CCSCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864972	0	31	-1.0	-55.34	295.28	2.09	-53.25
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)O1	REAL250004864973	0	31	-1.0	-62.89	292.37	1.86	-61.03
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)C=C2)=C1	REAL250004864974	0	31	-1.0	-56.06	291.36	1.14	-54.92
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=NN1C	REAL250004864975	0	34	-1.0	-62.63	308.80	1.25	-61.38
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2CCCO2)=C1	REAL250004864976	0	35	-1.0	-59.56	306.83	1.06	-58.50
CN1C=NC(S(=O)(=O)[N-]C(=O)C2COCCO2)=C1	REAL250004864977	0	30	-1.0	-58.67	274.20	-0.65	-59.32
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)=C1	REAL250004864978	0	30	-1.0	-55.93	283.19	1.65	-54.28
COCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864979	0	31	-1.0	-58.64	284.25	-0.20	-58.84
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864980	0	31	-1.0	-60.13	283.88	1.01	-59.12
CCOCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864981	0	34	-1.0	-58.57	306.11	0.77	-57.80
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864982	0	34	-1.0	-55.79	304.88	0.75	-55.04
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864983	0	29	-1.0	-67.41	271.91	0.82	-66.59
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=NN2C)=C1	REAL250004864984	0	32	-1.0	-58.42	301.30	1.10	-57.32
CN1C=NC(S(=O)(=O)[N-]C(=O)COCC2CC2)=C1	REAL250004864985	0	32	-1.0	-60.38	295.17	1.89	-58.49
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=C1	REAL250004864986	0	31	-1.0	-62.90	287.95	3.04	-59.86
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCCC2)=C1	REAL250004864987	0	34	-1.0	-58.66	292.12	2.60	-56.06
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1C	REAL250004864988	0	34	-1.0	-62.66	299.44	3.58	-59.08
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)=C1	REAL250004864989	0	28	-1.0	-57.29	278.91	1.89	-55.40
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864990	0	39	-1.0	-56.94	326.88	4.04	-52.90
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864991	0	33	-1.0	-56.87	283.89	2.49	-54.38
CCCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864992	0	36	-1.0	-57.05	315.08	3.08	-53.97
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864993	0	31	-1.0	-63.90	289.59	-1.70	-65.60
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCCO2)=C1	REAL250004864994	0	32	-1.0	-63.57	285.02	1.03	-62.54
COCCSCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864995	0	32	-1.0	-56.73	307.28	0.37	-56.36
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864996	0	32	-1.0	-57.48	295.00	0.65	-56.83
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)O1	REAL250004864997	0	28	-1.0	-63.03	270.89	1.08	-61.95
C=CCSCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004864998	0	29	-1.0	-58.09	286.42	1.85	-56.24
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)OC=C1	REAL250004864999	0	28	-1.0	-62.98	266.86	0.94	-62.04
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C(C)O1	REAL250004865000	0	34	-1.0	-64.86	314.29	2.48	-62.38
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)N1C	REAL250004865001	0	32	-1.0	-63.16	289.92	2.68	-60.48
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)O1	REAL250004865002	0	32	-1.0	-63.39	304.55	0.14	-63.25
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865003	0	31	-1.0	-58.83	288.99	3.10	-55.73
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=NN2)=C1	REAL250004865004	0	32	-1.0	-56.15	299.54	0.73	-55.42
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C(C)N1C	REAL250004865005	0	35	-1.0	-69.03	310.94	2.84	-66.19
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)=C1	REAL250004865006	0	31	-1.0	-57.65	291.08	1.88	-55.77
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=CC=CS2)=C1	REAL250004865007	0	31	-1.0	-57.10	300.55	2.85	-54.25
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865008	0	30	-1.0	-56.58	287.65	1.10	-55.48
CN1C=NC(S(=O)(=O)[N-]C(=O)COC2CCCC2)=C1	REAL250004865009	0	35	-1.0	-60.75	308.44	2.36	-58.39
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865010	0	34	-1.0	-55.97	308.61	-0.70	-56.67
CN1C=NC(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)=C1	REAL250004865011	0	31	-1.0	-57.12	291.32	0.93	-56.19
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865012	0	31	-1.0	-66.80	286.12	0.01	-66.79
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865013	0	31	-1.0	-58.62	291.88	1.92	-56.70
CCCCSCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865014	0	34	-1.0	-57.80	316.61	2.87	-54.93
CSCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865015	0	28	-1.0	-55.12	273.82	1.21	-53.91
CN1C=NC(S(=O)(=O)[N-]C(=O)CSC(C)(C)C)=C1	REAL250004865016	0	34	-1.0	-59.10	308.48	2.40	-56.70
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865017	0	33	-1.0	-58.03	306.06	1.72	-56.31
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865018	0	33	-1.0	-57.76	309.14	1.84	-55.92
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC2(Cl)Cl)=C1	REAL250004865019	0	25	-1.0	-54.51	272.44	1.77	-52.74
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)S1	REAL250004865020	0	31	-1.0	-61.42	301.06	2.87	-58.55
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865021	0	32	-1.0	-68.54	293.88	2.93	-65.61
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865022	0	39	-1.0	-57.06	336.57	3.86	-53.20
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865023	0	34	-1.0	-55.98	309.90	0.51	-55.47
CCCSCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865024	0	31	-1.0	-58.00	295.11	2.09	-55.91
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1CC1	REAL250004865025	0	32	-1.0	-60.11	286.51	2.71	-57.40
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CNC(C(N)=O)=C2)=C1	REAL250004865026	0	30	-1.0	-70.82	290.09	-3.15	-73.97
CN1C=NC(S(=O)(=O)[N-]C(=O)C=C(C2CC2)C2CC2)=C1	REAL250004865027	0	36	-1.0	-60.70	309.28	3.88	-56.82
CN1C=NC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)=C1	REAL250004865028	0	32	-1.0	-61.75	284.35	2.57	-59.18
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=CN(C)N=C2)=C1	REAL250004865029	0	34	-1.0	-59.74	313.31	1.54	-58.20
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865030	0	34	-1.0	-60.36	304.96	1.84	-58.52
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865031	0	37	-1.0	-60.39	325.48	2.49	-57.90
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865032	0	34	-1.0	-59.68	301.59	2.81	-56.87
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)S1	REAL250004865033	0	31	-1.0	-58.81	301.04	2.86	-55.95
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)SC=C1	REAL250004865034	0	31	-1.0	-61.09	295.12	2.69	-58.40
CN1C=NC(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)=C1	REAL250004865035	0	27	-1.0	-72.08	270.61	-2.99	-75.07
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865036	0	35	-1.0	-61.14	315.38	2.58	-58.56
CC(CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1CC1	REAL250004865037	0	34	-1.0	-57.54	296.81	2.79	-54.75
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865038	0	40	-1.0	-58.80	325.74	3.70	-55.10
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865039	0	31	-1.0	-59.85	283.93	1.05	-58.80
CN1C=NC(S(=O)(=O)[N-]C(=O)CC(C2CC2)C2CC2)=C1	REAL250004865040	0	38	-1.0	-57.60	327.34	4.24	-53.36
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865041	0	32	-1.0	-59.10	297.97	1.68	-57.42
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C(=O)N1	REAL250004865042	0	31	-1.0	-77.69	290.75	0.19	-77.50
COCCOCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865043	0	35	-1.0	-57.64	318.23	-0.73	-58.37
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)=C1	REAL250004865044	0	29	-1.0	-55.26	269.46	-2.45	-57.71
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865045	0	37	-1.0	-59.92	326.88	2.58	-57.34
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865046	0	37	-1.0	-59.22	324.22	2.41	-56.81
COCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865047	0	34	-1.0	-56.73	305.75	0.58	-56.15
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865048	0	35	-1.0	-59.98	318.19	2.36	-57.62
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)S1	REAL250004865049	0	27	-1.0	-59.71	274.64	0.13	-59.58
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2=CSC=N2)=C1	REAL250004865050	0	28	-1.0	-64.00	285.28	0.64	-63.36
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865051	0	31	-1.0	-60.07	278.69	0.73	-59.34
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)=C1	REAL250004865052	0	28	-1.0	-55.70	265.65	0.50	-55.20
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C(F)(F)F)CC2)=C1	REAL250004865053	0	28	-1.0	-55.74	274.54	2.04	-53.70
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)=C1	REAL250004865054	0	31	-1.0	-60.80	291.74	0.74	-60.06
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865055	0	34	-1.0	-57.45	309.23	1.93	-55.52
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865056	0	34	-1.0	-59.63	310.33	3.61	-56.02
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCCCC2)=C1	REAL250004865057	0	37	-1.0	-59.09	301.86	2.92	-56.17
COC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865058	0	31	-1.0	-59.41	281.89	0.59	-58.82
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004865059	0	40	-1.0	-58.72	322.57	3.62	-55.10
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865060	0	36	-1.0	-57.07	307.03	2.76	-54.31
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865061	0	39	-1.0	-57.49	324.40	3.28	-54.21
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865062	0	31	-1.0	-66.92	292.51	3.10	-63.82
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCOC2)=C1	REAL250004865063	0	32	-1.0	-56.84	282.11	0.11	-56.73
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CSC=N2)=C1	REAL250004865064	0	24	-1.0	-64.78	252.26	-0.84	-65.62
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CC3CCC2C3)=C1	REAL250004865065	0	38	-1.0	-59.89	313.74	3.53	-56.36
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCN2C=CC=N2)=C1	REAL250004865066	0	34	-1.0	-64.01	312.98	1.72	-62.29
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)N=CO1	REAL250004865067	0	27	-1.0	-63.70	263.37	-2.38	-66.08
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)=C1	REAL250004865068	0	34	-1.0	-59.83	291.47	2.35	-57.48
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN(C)C2=O)=C1	REAL250004865069	0	31	-1.0	-80.55	289.51	1.49	-79.06
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004865070	0	24	-1.0	-63.34	243.80	-3.23	-66.57
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865071	0	32	-1.0	-59.56	300.71	-2.30	-61.86
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)=C1	REAL250004865072	0	35	-1.0	-58.83	304.98	3.16	-55.67
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCC(C)(C)C)=C1	REAL250004865073	0	39	-1.0	-57.57	327.31	3.20	-54.37
CCC(CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C(C)C	REAL250004865074	0	39	-1.0	-58.01	312.94	2.87	-55.14
COCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865075	0	31	-1.0	-55.58	282.46	-0.27	-55.85
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865076	0	29	-1.0	-59.57	276.56	0.89	-58.68
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=CC=C1F	REAL250004865077	0	31	-1.0	-57.14	293.23	3.06	-54.08
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2CCOCC2)=C1	REAL250004865078	0	36	-1.0	-59.99	317.14	1.46	-58.53
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865079	0	31	-1.0	-62.01	289.09	0.64	-61.37
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=N1	REAL250004865080	0	31	-1.0	-61.14	292.64	0.91	-60.23
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=N1	REAL250004865081	0	30	-1.0	-53.30	288.72	-2.95	-56.25
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCOCC2)=C1	REAL250004865082	0	35	-1.0	-56.99	299.99	0.84	-56.15
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865083	0	31	-1.0	-55.63	292.23	1.77	-53.86
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C32)=C1	REAL250004865084	0	32	-1.0	-60.77	294.35	3.49	-57.28
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004865085	0	37	-1.0	-59.47	311.93	3.12	-56.35
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004865086	0	31	-1.0	-57.61	282.03	2.30	-55.31
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)N=CO1	REAL250004865087	0	33	-1.0	-64.69	303.28	-1.00	-65.69
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865088	0	33	-1.0	-57.40	283.65	1.83	-55.57
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCSCC2)=C1	REAL250004865089	0	32	-1.0	-55.61	290.64	2.24	-53.37
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=N1	REAL250004865090	0	34	-1.0	-69.15	310.41	1.37	-67.78
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004865091	0	40	-1.0	-58.66	322.57	3.63	-55.03
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865092	0	40	-1.0	-58.94	331.44	3.84	-55.10
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)=C1	REAL250004865093	0	33	-1.0	-62.95	287.24	0.40	-62.55
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865094	0	33	-1.0	-58.13	289.25	2.02	-56.11
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)N=NN1C	REAL250004865095	0	30	-1.0	-64.54	282.48	-0.94	-65.48
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1=CC=CS1	REAL250004865096	0	31	-1.0	-58.62	297.83	2.67	-55.95
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)=C1	REAL250004865097	0	36	-1.0	-57.70	305.81	2.42	-55.28
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004865098	0	29	-1.0	-58.26	264.41	1.76	-56.50
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1=CSC=C1	REAL250004865099	0	31	-1.0	-57.95	296.93	2.50	-55.45
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)N=CO1	REAL250004865100	0	30	-1.0	-64.08	283.29	-1.62	-65.70
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2CCCCC2)=C1	REAL250004865101	0	38	-1.0	-59.80	326.02	3.86	-55.94
CSCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865102	0	34	-1.0	-56.49	316.81	2.75	-53.74
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCOC2)=C1	REAL250004865103	0	32	-1.0	-57.70	283.28	0.02	-57.68
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004865104	0	37	-1.0	-59.78	305.39	2.96	-56.82
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCCCCC2)=C1	REAL250004865105	0	40	-1.0	-59.91	312.62	3.38	-56.53
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1=CC=CO1	REAL250004865106	0	31	-1.0	-60.92	289.77	2.14	-58.78
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865107	0	31	-1.0	-59.40	294.53	3.10	-56.30
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004865108	0	31	-1.0	-58.43	276.82	2.03	-56.40
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865109	0	36	-1.0	-56.15	296.50	2.34	-53.81
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)O1	REAL250004865110	0	34	-1.0	-62.31	311.67	2.97	-59.34
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCC2CCCC2)=C1	REAL250004865111	0	40	-1.0	-57.48	336.28	4.12	-53.36
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1CCCC1	REAL250004865112	0	37	-1.0	-59.28	310.90	3.14	-56.14
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C(F)=C1	REAL250004865113	0	31	-1.0	-66.41	292.50	3.13	-63.28
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865114	0	28	-1.0	-60.96	274.60	1.91	-59.05
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)S2)=C1	REAL250004865115	0	26	-1.0	-54.17	279.35	1.86	-52.31
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)O1	REAL250004865116	0	31	-1.0	-63.76	288.77	1.76	-62.00
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2CCC2)=C1	REAL250004865117	0	34	-1.0	-57.83	298.65	2.81	-55.02
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865118	0	35	-1.0	-58.70	319.01	1.34	-57.36
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004865119	0	27	-1.0	-60.07	256.84	-0.16	-60.23
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)=C1	REAL250004865120	0	27	-1.0	-52.15	268.71	1.13	-51.02
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1CC1	REAL250004865121	0	31	-1.0	-58.52	278.93	2.06	-56.46
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCCCCC2)=C1	REAL250004865122	0	40	-1.0	-58.53	320.48	3.62	-54.91
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1=CN(C)N=C1	REAL250004865123	0	34	-1.0	-62.69	310.66	1.28	-61.41
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)=C1	REAL250004865124	0	31	-1.0	-58.51	291.23	1.71	-56.80
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865125	0	30	-1.0	-65.50	278.43	1.14	-64.36
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCC1	REAL250004865126	0	34	-1.0	-60.70	292.82	2.26	-58.44
CN1C=NC(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)=C1	REAL250004865127	0	37	-1.0	-60.39	311.46	3.08	-57.31
CCOCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865128	0	31	-1.0	-55.45	284.61	0.01	-55.44
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2CCOC2)=C1	REAL250004865129	0	35	-1.0	-58.63	304.53	0.74	-57.89
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC(C#N)=CS2)=C1	REAL250004865130	0	26	-1.0	-57.43	278.68	1.67	-55.76
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=C1	REAL250004865131	0	31	-1.0	-59.67	274.44	1.76	-57.91
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865132	0	31	-1.0	-57.17	284.89	2.08	-55.09
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)O1	REAL250004865133	0	34	-1.0	-57.97	312.99	2.69	-55.28
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=N1	REAL250004865134	0	31	-1.0	-63.49	294.58	-1.03	-64.52
CN1C=NC(S(=O)(=O)[N-]C(=O)COC2CCOC2)=C1	REAL250004865135	0	33	-1.0	-58.99	299.08	-0.24	-59.23
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)=C1	REAL250004865136	0	35	-1.0	-60.79	301.93	3.27	-57.52
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)=C1	REAL250004865137	0	28	-1.0	-53.43	268.88	1.42	-52.01
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004865138	0	29	-1.0	-61.97	266.97	1.85	-60.12
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865139	0	29	-1.0	-67.67	275.89	1.87	-65.80
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCCCO2)=C1	REAL250004865140	0	35	-1.0	-62.14	303.03	1.90	-60.24
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)=C1	REAL250004865141	0	32	-1.0	-61.65	283.62	0.13	-61.52
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)COC1	REAL250004865142	0	32	-1.0	-60.17	284.12	-0.12	-60.29
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865143	0	34	-1.0	-57.98	300.25	0.45	-57.53
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865144	0	34	-1.0	-57.29	307.20	2.11	-55.18
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)CC2)=C1	REAL250004865145	0	40	-1.0	-59.40	325.07	3.40	-56.00
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865146	0	34	-1.0	-61.72	300.81	3.78	-57.94
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)=C1	REAL250004865147	0	32	-1.0	-58.06	287.93	-1.48	-59.54
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=N1	REAL250004865148	0	32	-1.0	-54.80	301.90	-0.65	-55.45
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865149	0	30	-1.0	-58.82	277.83	1.22	-57.60
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865150	0	34	-1.0	-59.63	293.10	2.61	-57.02
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=C1	REAL250004865151	0	32	-1.0	-60.62	286.74	2.69	-57.93
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865152	0	36	-1.0	-57.86	303.57	2.59	-55.27
CCC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)CC	REAL250004865153	0	34	-1.0	-59.47	298.85	2.75	-56.72
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865154	0	30	-1.0	-59.89	282.98	1.22	-58.67
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004865155	0	37	-1.0	-58.34	312.66	3.22	-55.12
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004865156	0	35	-1.0	-61.03	304.23	3.21	-57.82
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCSC2)=C1	REAL250004865157	0	29	-1.0	-54.30	271.76	1.57	-52.73
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)=C1	REAL250004865158	0	30	-1.0	-61.17	284.32	1.17	-60.00
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)=C1	REAL250004865158	1	30	-1.0	-63.36	284.94	0.77	-62.59
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004865159	0	31	-1.0	-59.16	275.39	1.85	-57.31
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865160	0	31	-1.0	-63.99	290.51	1.68	-62.31
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865161	0	33	-1.0	-55.44	300.88	1.28	-54.16
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865162	0	35	-1.0	-56.99	310.12	3.61	-53.38
CSC=CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865163	0	26	-1.0	-58.83	264.74	0.88	-57.95
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)O1	REAL250004865164	0	35	-1.0	-62.86	307.21	2.16	-60.70
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCCC1	REAL250004865165	0	37	-1.0	-59.04	304.61	3.67	-55.37
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCC1	REAL250004865166	0	40	-1.0	-59.30	324.03	3.71	-55.59
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1F	REAL250004865167	0	31	-1.0	-67.55	291.41	3.07	-64.48
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865168	0	33	-1.0	-65.65	296.40	1.84	-63.81
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)=C1	REAL250004865169	0	35	-1.0	-58.73	307.90	4.01	-54.72
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=C1	REAL250004865170	0	31	-1.0	-59.34	276.04	1.96	-57.38
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)N=C1	REAL250004865171	0	30	-1.0	-65.88	283.84	1.10	-64.78
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)O1	REAL250004865172	0	31	-1.0	-61.06	291.60	1.90	-59.16
CCCC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C(C)C	REAL250004865173	0	39	-1.0	-56.98	321.65	3.88	-53.10
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865174	0	35	-1.0	-62.98	311.15	3.69	-59.29
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865175	0	31	-1.0	-65.88	291.57	0.33	-65.55
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865176	0	39	-1.0	-57.24	326.82	4.03	-53.21
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2(C)CCCCC2)=C1	REAL250004865177	0	40	-1.0	-57.47	316.70	3.47	-54.00
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865178	0	34	-1.0	-55.93	301.12	0.36	-55.57
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=C1	REAL250004865179	0	28	-1.0	-59.96	269.68	1.08	-58.88
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865180	0	31	-1.0	-59.85	289.64	1.78	-58.07
COCCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004865181	0	35	-1.0	-60.19	315.66	0.99	-59.20
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)N=N1	REAL250004865182	0	33	-1.0	-62.76	308.98	0.16	-62.60
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865183	0	31	-1.0	-55.93	288.97	3.10	-52.83
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865184	0	31	-1.0	-59.25	288.96	1.89	-57.36
CN1C=NC(S(=O)(=O)[N-]C(=O)COC2(C)CCC2)=C1	REAL250004865185	0	35	-1.0	-61.42	306.10	2.12	-59.30
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCCO2)=C1	REAL250004865186	0	32	-1.0	-61.44	283.33	1.34	-60.10
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)O2)=C1	REAL250004865187	0	29	-1.0	-56.67	287.61	-2.90	-59.57
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865188	0	34	-1.0	-60.23	304.70	1.86	-58.37
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=C1	REAL250004865189	0	31	-1.0	-59.31	276.03	1.96	-57.35
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)=C1	REAL250004865190	0	35	-1.0	-61.49	297.61	2.75	-58.74
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCCS2)=C1	REAL250004865191	0	32	-1.0	-61.26	292.01	2.25	-59.01
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=C1	REAL250004865192	0	29	-1.0	-55.27	266.09	-0.91	-56.18
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865193	0	34	-1.0	-59.79	287.99	2.35	-57.44
COCCCOCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865194	0	35	-1.0	-60.93	318.83	0.19	-60.74
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCC1=O	REAL250004865195	0	36	-1.0	-57.22	313.46	2.28	-54.94
CN1C=NC(S(=O)(=O)[N-]C(=O)COC(C)(C)C)=C1	REAL250004865196	0	34	-1.0	-60.47	297.96	1.44	-59.03
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865197	0	37	-1.0	-57.35	322.93	1.09	-56.26
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCC(F)(F)F)=C1	REAL250004865198	0	30	-1.0	-57.14	290.21	1.90	-55.24
CCCC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)CCC	REAL250004865199	0	40	-1.0	-59.79	341.85	4.31	-55.48
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865200	0	36	-1.0	-56.80	304.93	2.02	-54.78
CSC(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865201	0	34	-1.0	-58.99	311.56	2.50	-56.49
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865202	0	32	-1.0	-57.24	299.36	2.81	-54.43
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C(C)=N1	REAL250004865203	0	32	-1.0	-54.26	294.94	0.96	-53.30
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)OC=N1	REAL250004865204	0	27	-1.0	-59.36	261.64	-2.43	-61.79
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)O1	REAL250004865205	0	30	-1.0	-60.27	283.65	-1.69	-61.96
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865206	0	34	-1.0	-62.38	310.57	1.36	-61.02
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl)=C1	REAL250004865207	0	24	-1.0	-51.40	260.91	1.12	-50.28
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=CC=CN=C2)=C1	REAL250004865208	0	33	-1.0	-57.69	305.32	1.97	-55.72
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCC(C)(C)C2)=C1	REAL250004865209	0	40	-1.0	-60.02	325.07	3.39	-56.63
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865210	0	32	-1.0	-54.76	298.96	-2.05	-56.81
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=C2)=C1	REAL250004865211	0	33	-1.0	-56.61	305.37	1.99	-54.62
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865212	0	30	-1.0	-56.32	290.39	0.55	-55.77
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865213	0	39	-1.0	-58.21	315.74	2.93	-55.28
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCO1	REAL250004865214	0	35	-1.0	-58.15	297.22	0.76	-57.39
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004865215	0	34	-1.0	-59.41	292.58	2.47	-56.94
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=C1	REAL250004865216	0	26	-1.0	-54.15	256.46	0.37	-53.78
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)=C1	REAL250004865217	0	33	-1.0	-57.10	291.85	0.70	-56.40
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)=C1	REAL250004865218	0	30	-1.0	-60.33	273.61	0.17	-60.16
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004865219	0	31	-1.0	-57.10	292.14	1.67	-55.43
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865220	0	32	-1.0	-59.47	299.69	2.99	-56.48
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)=C1	REAL250004865221	0	32	-1.0	-61.17	282.06	-0.19	-61.36
CN1C=NC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=C1	REAL250004865222	0	32	-1.0	-59.24	282.70	2.40	-56.84
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=COC(C(N)=O)=C2)=C1	REAL250004865223	0	29	-1.0	-62.24	287.61	-2.92	-65.16
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865224	0	28	-1.0	-55.55	267.74	-2.34	-57.89
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865225	0	27	-1.0	-54.16	268.64	0.53	-53.63
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=NN1C	REAL250004865226	0	34	-1.0	-69.63	311.78	1.23	-68.40
CN1C=NC(S(=O)(=O)[N-]C(=O)C2COCCN2C)=C1	REAL250004865227	0	34	-1.0	-57.96	295.74	-2.35	-60.31
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)=C1	REAL250004865228	0	35	-1.0	-61.92	297.15	0.64	-61.28
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865229	0	35	-1.0	-58.72	320.86	3.60	-55.12
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004865230	0	40	-1.0	-60.74	326.24	3.54	-57.20
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)=C1	REAL250004865231	0	37	-1.0	-59.19	313.31	2.99	-56.20
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=N1	REAL250004865232	0	34	-1.0	-60.53	314.14	1.67	-58.86
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865233	0	34	-1.0	-58.81	303.80	0.58	-58.23
C[C@H](C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1=CC=CC=C1	REAL250004865234	0	34	-1.0	-59.89	305.86	3.47	-56.42
C[C@@H](C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1=CC=CC=C1	REAL250004865235	0	34	-1.0	-59.36	306.01	3.46	-55.90
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865236	0	36	-1.0	-58.04	301.83	2.46	-55.58
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865237	0	37	-1.0	-58.74	326.38	1.51	-57.23
COC1(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCC1	REAL250004865238	0	35	-1.0	-61.56	302.14	0.89	-60.67
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865239	0	35	-1.0	-61.32	295.29	1.62	-59.70
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865240	0	29	-1.0	-58.37	277.86	2.03	-56.34
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=C1	REAL250004865241	0	31	-1.0	-57.91	280.12	1.98	-55.93
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=N2)=C1	REAL250004865242	0	32	-1.0	-58.29	299.48	1.79	-56.50
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865243	0	33	-1.0	-57.17	285.54	2.00	-55.17
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)=C1	REAL250004865244	0	37	-1.0	-60.10	304.44	2.84	-57.26
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=N1	REAL250004865245	0	34	-1.0	-61.02	313.28	1.60	-59.42
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=N1	REAL250004865246	0	34	-1.0	-61.28	311.11	1.42	-59.86
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)=C1	REAL250004865247	0	30	-1.0	-62.51	283.98	1.36	-61.15
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004865248	0	32	-1.0	-58.76	296.92	-0.26	-59.02
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=CO1	REAL250004865249	0	28	-1.0	-61.76	271.36	1.08	-60.68
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=C1	REAL250004865250	0	28	-1.0	-65.88	267.99	-0.60	-66.48
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004865251	0	40	-1.0	-59.01	330.16	3.77	-55.24
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865252	0	37	-1.0	-60.17	308.91	2.90	-57.27
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=NN1C	REAL250004865253	0	32	-1.0	-66.46	294.14	-1.66	-68.12
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CO1	REAL250004865254	0	32	-1.0	-55.78	283.84	0.05	-55.73
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865255	0	30	-1.0	-55.17	271.56	1.37	-53.80
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865256	0	31	-1.0	-56.58	287.31	1.37	-55.21
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)=C1	REAL250004865257	0	35	-1.0	-62.41	297.53	3.15	-59.26
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=C1	REAL250004865258	0	28	-1.0	-59.26	269.66	0.91	-58.35
CN1C=NC(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)=C1	REAL250004865259	0	30	-1.0	-56.60	285.13	-0.30	-56.90
COC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C(C)C	REAL250004865260	0	34	-1.0	-57.94	298.48	2.04	-55.90
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCN(C)C2=O)=C1	REAL250004865261	0	32	-1.0	-63.28	291.74	-0.16	-63.44
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)=C1	REAL250004865262	0	37	-1.0	-60.26	307.80	2.84	-57.42
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)=C1	REAL250004865263	0	32	-1.0	-54.48	289.50	-1.99	-56.47
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=CC=NN2C)=C1	REAL250004865264	0	34	-1.0	-56.54	310.59	1.29	-55.25
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)=C1	REAL250004865265	0	31	-1.0	-58.45	278.20	1.86	-56.59
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=CO1	REAL250004865266	0	30	-1.0	-63.39	287.28	-1.73	-65.12
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)=C1	REAL250004865267	0	35	-1.0	-59.98	301.07	3.12	-56.86
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865268	0	32	-1.0	-66.02	295.28	1.43	-64.59
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865269	0	37	-1.0	-58.94	313.00	3.18	-55.76
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1=CC=CC=C1	REAL250004865270	0	34	-1.0	-59.44	306.03	3.46	-55.98
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=C1	REAL250004865271	0	26	-1.0	-59.69	257.39	0.26	-59.43
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865272	0	33	-1.0	-67.22	305.50	1.73	-65.49
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)=C1	REAL250004865273	0	31	-1.0	-58.38	278.46	1.92	-56.46
CCOCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004865274	0	35	-1.0	-61.72	309.52	2.35	-59.37
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)O1	REAL250004865275	0	35	-1.0	-59.56	297.49	2.25	-57.31
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865276	0	40	-1.0	-59.04	319.07	3.55	-55.49
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)=C1	REAL250004865277	0	28	-1.0	-58.65	272.22	1.64	-57.01
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865278	0	36	-1.0	-58.05	310.75	2.80	-55.25
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)=C1	REAL250004865279	0	27	-1.0	-52.11	260.50	-0.90	-53.01
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCOCC2)=C1	REAL250004865280	0	35	-1.0	-57.25	293.83	0.62	-56.63
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865281	0	34	-1.0	-60.59	291.62	1.23	-59.36
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=NC=CS2)=C1	REAL250004865282	0	24	-1.0	-60.91	252.99	-0.71	-61.62
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=C(C#N)O1	REAL250004865283	0	29	-1.0	-52.61	287.99	1.58	-51.03
CN1C=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)=C1	REAL250004865284	0	31	-1.0	-49.50	281.54	1.47	-48.03
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)C2)=C1	REAL250004865285	0	31	-1.0	-58.13	284.99	2.02	-56.11
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=CO1	REAL250004865286	0	31	-1.0	-61.93	288.78	1.83	-60.10
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCCOC2)=C1	REAL250004865287	0	35	-1.0	-59.58	299.75	0.86	-58.72
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=CN=CC=N2)=C1	REAL250004865288	0	32	-1.0	-59.25	299.29	0.12	-59.13
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=CN1C	REAL250004865289	0	32	-1.0	-68.30	290.91	2.33	-65.97
CC1COCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865290	0	35	-1.0	-58.76	298.71	0.66	-58.10
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=NS1	REAL250004865291	0	27	-1.0	-63.69	273.49	0.50	-63.19
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=CO1	REAL250004865292	0	34	-1.0	-62.73	308.77	2.46	-60.27
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865293	0	33	-1.0	-59.74	304.46	1.98	-57.76
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=COC(C3CC3)=N2)=C1	REAL250004865294	0	31	-1.0	-63.78	297.26	-0.92	-64.70
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)O1	REAL250004865295	0	30	-1.0	-56.35	294.93	0.94	-55.41
CN1C=NC(S(=O)(=O)[N-]C(=O)CCOCC(F)F)=C1	REAL250004865296	0	31	-1.0	-58.07	297.62	0.32	-57.75
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865297	0	36	-1.0	-55.49	315.75	2.29	-53.20
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC(F)F)=C1	REAL250004865298	0	27	-1.0	-56.22	263.24	1.00	-55.22
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865299	0	31	-1.0	-61.04	280.49	2.03	-59.01
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2OCCCO2)=C1	REAL250004865300	0	33	-1.0	-59.66	294.24	0.39	-59.27
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2OCCO2)=C1	REAL250004865301	0	30	-1.0	-60.60	276.05	-0.53	-61.13
COC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1CC1	REAL250004865302	0	32	-1.0	-59.74	291.72	1.77	-57.97
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=CC=N1	REAL250004865303	0	30	-1.0	-58.43	283.32	1.19	-57.24
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)=C1	REAL250004865304	0	30	-1.0	-53.70	279.13	1.35	-52.35
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(C#N)N(C)N=C2)=C1	REAL250004865305	0	29	-1.0	-58.66	289.49	0.14	-58.52
COC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCCC1	REAL250004865306	0	35	-1.0	-59.40	298.64	0.78	-58.62
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865307	0	33	-1.0	-67.03	307.78	3.18	-63.85
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865308	0	37	-1.0	-61.04	314.82	1.95	-59.09
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=N1	REAL250004865309	0	30	-1.0	-58.09	289.42	-2.92	-61.01
CN1C=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)=C1	REAL250004865310	0	32	-1.0	-58.10	283.16	0.03	-58.07
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(Cl)OC=C2)=C1	REAL250004865311	0	25	-1.0	-60.24	263.96	0.84	-59.40
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865312	0	36	-1.0	-57.39	307.88	2.68	-54.71
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C3CCCC3=CO2)=C1	REAL250004865313	0	32	-1.0	-65.61	294.37	2.18	-63.43
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865314	0	35	-1.0	-56.05	306.39	0.87	-55.18
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2C)=C1	REAL250004865315	0	32	-1.0	-58.17	293.45	0.31	-57.86
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)=C1	REAL250004865316	0	34	-1.0	-59.52	295.94	2.36	-57.16
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=CS1	REAL250004865317	0	28	-1.0	-62.20	279.57	2.02	-60.18
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1C	REAL250004865318	0	31	-1.0	-63.08	288.24	1.61	-61.47
CN1C=NC(S(=O)(=O)[N-]C(=O)COC(F)F)=C1	REAL250004865319	0	25	-1.0	-57.71	253.40	-0.29	-58.00
COCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCC1	REAL250004865320	0	35	-1.0	-63.15	305.37	1.41	-61.74
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=CO1	REAL250004865321	0	33	-1.0	-62.86	308.77	-0.96	-63.82
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)=C1	REAL250004865322	0	27	-1.0	-60.62	265.30	-1.61	-62.23
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865323	0	31	-1.0	-63.50	293.15	1.68	-61.82
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)OC=C1	REAL250004865324	0	34	-1.0	-64.31	307.77	2.27	-62.04
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865325	0	34	-1.0	-55.99	309.29	2.21	-53.78
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)=C1	REAL250004865326	0	35	-1.0	-59.08	299.34	2.76	-56.32
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=CS1	REAL250004865327	0	28	-1.0	-61.15	275.85	2.00	-59.15
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=NN(C)N=C2)=C1	REAL250004865328	0	33	-1.0	-59.17	307.19	-0.09	-59.26
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)=C1	REAL250004865329	0	35	-1.0	-58.32	302.33	3.35	-54.97
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=CN=CN=C2)=C1	REAL250004865330	0	32	-1.0	-55.80	299.96	1.76	-54.04
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865331	0	31	-1.0	-60.03	282.21	2.19	-57.84
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=C1	REAL250004865332	0	25	-1.0	-56.83	252.43	0.90	-55.93
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCC(=O)C2CC2)=C1	REAL250004865333	0	36	-1.0	-65.96	326.23	3.02	-62.94
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)=C1	REAL250004865334	0	37	-1.0	-60.57	308.09	2.85	-57.72
CN1C=NC(S(=O)(=O)[N-]C(=O)CSC(F)F)=C1	REAL250004865335	0	25	-1.0	-56.29	265.29	0.80	-55.49
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865336	0	37	-1.0	-60.13	321.13	3.48	-56.65
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1C	REAL250004865337	0	40	-1.0	-59.47	322.08	3.36	-56.11
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865338	0	33	-1.0	-60.02	296.39	0.57	-59.45
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865339	0	36	-1.0	-57.40	311.15	2.80	-54.60
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865340	0	40	-1.0	-60.98	335.57	3.91	-57.07
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CSC(C#N)=C2)=C1	REAL250004865341	0	26	-1.0	-56.99	278.35	1.76	-55.23
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=NSC=C2)=C1	REAL250004865342	0	24	-1.0	-63.03	251.54	-0.31	-63.34
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865343	0	37	-1.0	-60.80	308.20	3.02	-57.78
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865344	0	30	-1.0	-61.93	289.67	1.55	-60.38
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865345	0	31	-1.0	-59.74	280.09	2.03	-57.71
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)=C1	REAL250004865346	0	33	-1.0	-60.43	298.77	0.65	-59.78
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=NN3CCCC3=C2)=C1	REAL250004865347	0	32	-1.0	-71.88	294.24	0.85	-71.03
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865348	0	37	-1.0	-60.40	305.71	3.21	-57.19
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=C(C#N)N1	REAL250004865349	0	30	-1.0	-58.14	292.03	0.99	-57.15
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C3CCCN3N=C2)=C1	REAL250004865350	0	32	-1.0	-64.92	294.74	0.84	-64.08
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865351	0	31	-1.0	-57.80	278.27	1.56	-56.24
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F)=C1	REAL250004865352	0	33	-1.0	-64.19	292.55	1.78	-62.41
CN1C=NC(S(=O)(=O)[N-]C(=O)CSC2CC2)=C1	REAL250004865353	0	29	-1.0	-58.55	284.03	2.10	-56.45
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=NN(C)C=C2)=C1	REAL250004865354	0	34	-1.0	-62.87	313.15	1.45	-61.42
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=NN1C	REAL250004865355	0	34	-1.0	-62.07	309.20	1.15	-60.92
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=C1	REAL250004865356	0	32	-1.0	-60.17	293.11	3.00	-57.17
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=N1	REAL250004865357	0	30	-1.0	-60.84	287.11	-0.78	-61.62
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865358	0	33	-1.0	-64.17	304.74	-3.06	-67.23
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865359	0	34	-1.0	-58.61	298.67	2.26	-56.35
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865360	0	31	-1.0	-59.30	276.74	2.19	-57.11
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C(C)(F)F	REAL250004865361	0	30	-1.0	-62.60	277.18	1.41	-61.19
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865362	0	30	-1.0	-52.25	282.31	-0.04	-52.29
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCC#N)=C1	REAL250004865363	0	28	-1.0	-60.02	271.42	1.25	-58.77
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=N1	REAL250004865364	0	33	-1.0	-61.42	305.70	-0.19	-61.61
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3CCC2CC3)=C1	REAL250004865365	0	38	-1.0	-60.45	307.23	3.36	-57.09
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=C1	REAL250004865366	0	29	-1.0	-65.44	276.88	1.59	-63.85
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865367	0	28	-1.0	-60.76	279.54	1.94	-58.82
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865368	0	34	-1.0	-58.91	304.67	1.68	-57.23
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)=C1	REAL250004865369	0	28	-1.0	-69.35	270.41	0.01	-69.34
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)OC=N2)=C1	REAL250004865370	0	31	-1.0	-66.13	293.74	-0.85	-66.98
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(F)C=CS2)=C1	REAL250004865371	0	25	-1.0	-64.72	262.83	1.34	-63.38
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865372	0	37	-1.0	-58.06	316.54	0.91	-57.15
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865373	0	34	-1.0	-59.84	303.72	2.96	-56.88
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN=CS2)=C1	REAL250004865374	0	24	-1.0	-58.70	252.70	-0.58	-59.28
COC(C)(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1CC1	REAL250004865375	0	35	-1.0	-57.99	297.80	0.89	-57.10
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C(C)O1	REAL250004865376	0	30	-1.0	-64.13	283.78	-1.67	-65.80
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCC2CC2)=C1	REAL250004865377	0	34	-1.0	-57.65	303.53	3.08	-54.57
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=NC=CC=N2)=C1	REAL250004865378	0	32	-1.0	-62.70	300.30	0.95	-61.75
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)N=N1	REAL250004865379	0	33	-1.0	-63.10	306.26	-0.08	-63.18
CN1C=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)=C1	REAL250004865380	0	37	-1.0	-56.17	305.81	3.11	-53.06
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)O1	REAL250004865381	0	33	-1.0	-59.91	305.13	-0.93	-60.84
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)N=CO2)=C1	REAL250004865382	0	31	-1.0	-61.43	293.23	-0.78	-62.21
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(F)CCCCC2)=C1	REAL250004865383	0	34	-1.0	-58.94	295.84	2.47	-56.47
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=N2)=C1	REAL250004865384	0	28	-1.0	-62.95	283.35	0.75	-62.20
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCSC2)=C1	REAL250004865385	0	32	-1.0	-56.35	290.87	2.23	-54.12
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=NN3CCOC3=C2)=C1	REAL250004865386	0	30	-1.0	-66.48	285.22	-2.05	-68.53
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865387	0	31	-1.0	-58.03	281.39	2.18	-55.85
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)=C1	REAL250004865388	0	27	-1.0	-63.56	265.91	-1.47	-65.03
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CON=C2C2CC2)=C1	REAL250004865389	0	31	-1.0	-57.33	294.78	1.89	-55.44
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)=C1	REAL250004865390	0	28	-1.0	-60.52	265.68	1.87	-58.65
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=N1	REAL250004865391	0	33	-1.0	-59.65	305.37	1.77	-57.88
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865392	0	37	-1.0	-60.45	317.41	0.72	-59.73
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)=C1	REAL250004865393	0	29	-1.0	-56.41	269.27	-0.72	-57.13
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)=C1	REAL250004865394	0	31	-1.0	-57.67	288.57	2.07	-55.60
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=CN1C	REAL250004865395	0	35	-1.0	-69.14	312.40	3.05	-66.09
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)=C1	REAL250004865396	0	34	-1.0	-59.82	292.87	2.42	-57.40
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)=C1	REAL250004865397	0	37	-1.0	-57.68	306.62	3.06	-54.62
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCCCC#N)=C1	REAL250004865398	0	34	-1.0	-62.15	314.42	2.81	-59.34
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004865399	0	35	-1.0	-61.84	310.98	1.18	-60.66
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CC3CCC2O3)=C1	REAL250004865400	0	36	-1.0	-58.51	306.69	1.17	-57.34
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CCC2)=C1	REAL250004865401	0	38	-1.0	-58.82	313.65	3.87	-54.95
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CCC(C)(C)CC2)=C1	REAL250004865402	0	38	-1.0	-61.78	318.22	3.51	-58.27
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004865403	0	35	-1.0	-61.54	303.15	3.18	-58.36
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)N=N1	REAL250004865404	0	29	-1.0	-64.15	279.07	-0.03	-64.18
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)=C1	REAL250004865405	0	33	-1.0	-63.78	287.05	0.41	-63.37
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865406	0	39	-1.0	-57.04	332.64	3.58	-53.46
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)=C1	REAL250004865407	0	35	-1.0	-59.21	296.58	0.89	-58.32
CN1C=NC(S(=O)(=O)[N-]C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)=C1	REAL250004865408	0	34	-1.0	-69.45	293.82	3.35	-66.10
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1CCC1	REAL250004865409	0	34	-1.0	-58.86	295.78	2.62	-56.24
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865410	0	33	-1.0	-55.62	296.28	2.75	-52.87
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865411	0	37	-1.0	-60.92	314.77	2.10	-58.82
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC(C(C)(C)C)C2)=C1	REAL250004865412	0	40	-1.0	-60.86	328.93	3.47	-57.39
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865413	0	31	-1.0	-69.81	288.86	0.69	-69.12
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865414	0	39	-1.0	-58.96	323.95	3.23	-55.73
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)N(C)N=C1	REAL250004865415	0	31	-1.0	-56.87	283.86	1.20	-55.67
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865416	0	37	-1.0	-56.33	313.87	1.07	-55.26
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC(F)CC2)=C1	REAL250004865417	0	34	-1.0	-61.70	295.87	2.53	-59.17
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=N1	REAL250004865418	0	33	-1.0	-66.83	304.66	1.87	-64.96
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)N=C1C	REAL250004865419	0	33	-1.0	-67.28	301.73	1.63	-65.65
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CC(F)(F)C2)=C1	REAL250004865420	0	31	-1.0	-56.62	289.98	2.20	-54.42
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCCC1	REAL250004865421	0	38	-1.0	-58.87	321.44	3.99	-54.88
COC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=NN1C	REAL250004865422	0	32	-1.0	-63.12	303.36	-0.65	-63.77
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])=C1	REAL250004865423	0	27	-1.0	-53.97	268.39	1.12	-52.85
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)=C1	REAL250004865424	0	33	-1.0	-60.10	285.64	2.72	-57.38
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=CN1	REAL250004865425	0	35	-1.0	-67.82	314.03	2.21	-65.61
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865426	0	37	-1.0	-59.04	315.93	2.58	-56.46
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)=C1	REAL250004865427	0	35	-1.0	-59.06	298.22	3.15	-55.91
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004865428	0	29	-1.0	-60.45	271.88	2.22	-58.23
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865429	0	31	-1.0	-58.63	287.73	3.09	-55.54
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)=C1	REAL250004865430	0	28	-1.0	-57.77	270.21	1.60	-56.17
CC(CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)N1C=CC=N1	REAL250004865431	0	34	-1.0	-57.79	305.87	1.39	-56.40
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865432	0	37	-1.0	-58.07	300.91	2.91	-55.16
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCC(F)C2)=C1	REAL250004865433	0	34	-1.0	-59.17	295.86	2.54	-56.63
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)Cl)=C1	REAL250004865434	0	28	-1.0	-57.34	279.48	1.93	-55.41
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=C1	REAL250004865435	0	28	-1.0	-63.91	263.82	1.54	-62.37
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865436	0	34	-1.0	-57.47	296.03	2.08	-55.39
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004865437	0	38	-1.0	-59.56	321.07	3.60	-55.96
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)=C1	REAL250004865438	0	35	-1.0	-59.42	304.51	3.10	-56.32
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865439	0	31	-1.0	-66.22	292.13	-0.21	-66.43
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=N1	REAL250004865440	0	31	-1.0	-69.80	291.72	0.87	-68.93
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)=C1	REAL250004865441	0	35	-1.0	-60.16	307.99	3.22	-56.94
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=C1	REAL250004865442	0	30	-1.0	-55.77	275.94	0.95	-54.82
COCC1(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004865443	0	35	-1.0	-58.60	312.62	1.07	-57.53
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)=C1	REAL250004865444	0	31	-1.0	-67.95	290.95	0.73	-67.22
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)N=N1	REAL250004865445	0	31	-1.0	-63.00	300.28	-0.05	-63.05
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)(C)C)=C1	REAL250004865446	0	40	-1.0	-60.24	338.82	3.91	-56.33
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)O1	REAL250004865447	0	29	-1.0	-59.57	281.96	0.72	-58.85
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCCC#N)=C1	REAL250004865448	0	31	-1.0	-57.94	292.94	2.03	-55.91
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865449	0	32	-1.0	-61.73	296.01	2.56	-59.17
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004865450	0	37	-1.0	-58.82	312.09	3.11	-55.71
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=CN1	REAL250004865451	0	35	-1.0	-68.14	312.62	2.02	-66.12
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)=C1	REAL250004865452	0	35	-1.0	-60.85	309.11	3.49	-57.36
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)=C1	REAL250004865453	0	36	-1.0	-60.06	302.57	3.27	-56.79
CC(CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)N1C=CN=C1	REAL250004865454	0	34	-1.0	-53.19	306.66	2.90	-50.29
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=N1	REAL250004865455	0	34	-1.0	-68.25	312.49	1.58	-66.67
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=C1	REAL250004865456	0	30	-1.0	-60.67	275.70	-0.06	-60.73
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC2C2CCCC2)=C1	REAL250004865457	0	38	-1.0	-62.24	319.81	3.86	-58.38
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C(C)(C)C	REAL250004865458	0	37	-1.0	-60.31	313.09	2.92	-57.39
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)N=N2)=C1	REAL250004865459	0	31	-1.0	-67.00	299.58	0.02	-66.98
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=C1	REAL250004865460	0	32	-1.0	-59.16	283.22	2.58	-56.58
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1=CC=CO1	REAL250004865461	0	32	-1.0	-59.47	298.42	2.33	-57.14
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)=C1	REAL250004865462	0	35	-1.0	-59.33	298.34	3.06	-56.27
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(CF)C=C2)=C1	REAL250004865463	0	31	-1.0	-62.18	294.53	3.18	-59.00
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2CC2(F)F)=C1	REAL250004865464	0	31	-1.0	-58.21	294.24	2.44	-55.77
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)OC=C1	REAL250004865465	0	31	-1.0	-60.77	290.23	1.72	-59.05
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCN23)=C1	REAL250004865466	0	32	-1.0	-65.39	294.35	1.76	-63.63
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865467	0	36	-1.0	-57.31	315.82	2.80	-54.51
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C(N)=N1	REAL250004865468	0	31	-1.0	-54.50	288.29	-0.55	-55.05
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865469	0	34	-1.0	-57.61	309.09	2.44	-55.17
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)=C1	REAL250004865470	0	34	-1.0	-59.77	293.89	2.21	-57.56
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865471	0	35	-1.0	-62.71	299.25	2.22	-60.49
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=N2)=C1	REAL250004865472	0	31	-1.0	-63.48	295.73	0.07	-63.41
CN1C=NC(S(=O)(=O)[N-]C(=O)COCC(F)F)=C1	REAL250004865473	0	28	-1.0	-64.78	276.67	0.62	-64.16
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865474	0	31	-1.0	-59.62	285.26	2.11	-57.51
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004865475	0	38	-1.0	-59.64	319.97	3.35	-56.29
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)=C1	REAL250004865476	0	27	-1.0	-69.63	266.95	0.54	-69.09
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865477	0	28	-1.0	-61.95	268.32	0.93	-61.02
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865478	0	32	-1.0	-57.85	292.53	-0.49	-58.34
CC(CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1=CC=CO1	REAL250004865479	0	34	-1.0	-57.10	307.75	2.45	-54.65
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865480	0	37	-1.0	-60.36	326.31	2.62	-57.74
COC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004865481	0	32	-1.0	-58.45	289.03	0.23	-58.22
CCOC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1CC1	REAL250004865482	0	35	-1.0	-61.72	311.21	2.57	-59.15
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CS2)=C1	REAL250004865483	0	29	-1.0	-60.81	289.11	2.54	-58.27
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=C2)=C1	REAL250004865484	0	32	-1.0	-61.52	300.59	1.56	-59.96
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)=C1	REAL250004865485	0	27	-1.0	-63.27	272.41	0.12	-63.15
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)=C1	REAL250004865486	0	27	-1.0	-56.30	261.30	-3.43	-59.73
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCC3(CC3)C2)=C1	REAL250004865487	0	38	-1.0	-59.77	322.51	3.81	-55.96
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865488	0	34	-1.0	-56.85	308.79	2.12	-54.73
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865489	0	31	-1.0	-58.00	290.84	2.52	-55.48
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865489	1	32	0.0	-52.84	293.22	3.00	-49.84
COC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1CCC1	REAL250004865490	0	35	-1.0	-60.17	307.96	2.28	-57.89
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=C1	REAL250004865491	0	30	-1.0	-59.33	275.09	0.13	-59.20
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=C1	REAL250004865492	0	32	-1.0	-59.15	283.35	2.59	-56.56
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC3(CC3)CC2)=C1	REAL250004865493	0	38	-1.0	-58.91	322.46	3.81	-55.10
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=C1	REAL250004865494	0	32	-1.0	-58.79	288.17	2.63	-56.16
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=CN(C)N=N2)=C1	REAL250004865495	0	33	-1.0	-63.20	307.11	0.23	-62.97
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865496	0	31	-1.0	-62.03	290.90	0.86	-61.17
CCOC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C(C)C	REAL250004865497	0	37	-1.0	-60.17	322.41	2.46	-57.71
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865498	0	34	-1.0	-55.32	294.71	-0.40	-55.72
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865499	0	27	-1.0	-55.48	263.02	0.31	-55.17
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865500	0	30	-1.0	-55.72	284.52	1.04	-54.68
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CO2)=C1	REAL250004865501	0	32	-1.0	-59.32	301.46	2.56	-56.76
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865502	0	34	-1.0	-55.99	301.68	-0.89	-56.88
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)=C1	REAL250004865503	0	28	-1.0	-60.98	267.58	1.32	-59.66
CN1C=NC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2C)=C1	REAL250004865504	0	30	-1.0	-55.18	280.44	-0.77	-55.95
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865505	0	33	-1.0	-56.50	304.39	1.63	-54.87
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)S1	REAL250004865506	0	31	-1.0	-61.68	296.47	2.75	-58.93
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)=C1	REAL250004865507	0	35	-1.0	-62.01	298.50	3.08	-58.93
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCC2)=C1	REAL250004865508	0	31	-1.0	-64.21	285.88	2.28	-61.93
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@]23CCC[C@H]2OCC3)=C1	REAL250004865509	0	36	-1.0	-58.93	306.23	1.04	-57.89
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)=C1	REAL250004865510	0	35	-1.0	-60.89	308.29	3.43	-57.46
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(F)CCOCC2)=C1	REAL250004865511	0	32	-1.0	-56.94	287.32	0.08	-56.86
CC1C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1C1CC1	REAL250004865512	0	35	-1.0	-60.87	311.14	3.48	-57.39
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)=C1	REAL250004865513	0	35	-1.0	-61.16	302.55	3.02	-58.14
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC3CCC2C3)=C1	REAL250004865514	0	38	-1.0	-62.01	309.59	3.22	-58.79
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865515	0	34	-1.0	-56.14	300.80	1.71	-54.43
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=C1	REAL250004865516	0	26	-1.0	-63.99	257.43	-0.64	-64.63
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865517	0	31	-1.0	-72.31	289.90	1.04	-71.27
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C(C)O1	REAL250004865518	0	35	-1.0	-55.98	306.31	0.84	-55.14
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3CC2C2CC23)=C1	REAL250004865519	0	36	-1.0	-60.42	292.24	3.15	-57.27
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C(C)=N1	REAL250004865520	0	34	-1.0	-62.04	310.61	1.51	-60.53
COCC=CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865521	0	29	-1.0	-60.36	276.02	-0.39	-60.75
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865522	0	30	-1.0	-64.50	287.55	1.17	-63.33
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865523	0	30	-1.0	-53.39	284.20	1.19	-52.20
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)=C1	REAL250004865524	0	26	-1.0	-53.14	270.26	0.77	-52.37
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865525	0	27	-1.0	-64.82	262.27	0.16	-64.66
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865526	0	35	-1.0	-60.73	308.53	3.45	-57.28
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1C	REAL250004865527	0	34	-1.0	-61.88	308.47	1.38	-60.50
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)=C1	REAL250004865528	0	36	-1.0	-64.48	304.60	2.06	-62.42
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)=C1	REAL250004865529	0	26	-1.0	-61.83	260.22	-2.06	-63.89
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN=C(C3CC3)O2)=C1	REAL250004865530	0	31	-1.0	-60.66	296.92	-0.28	-60.94
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)O1	REAL250004865531	0	30	-1.0	-60.73	286.34	-1.45	-62.18
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865532	0	40	-1.0	-61.82	325.24	3.50	-58.32
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865533	0	28	-1.0	-62.38	270.87	0.95	-61.43
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)=C1	REAL250004865534	0	32	-1.0	-72.03	287.36	-0.36	-72.39
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CNC(=O)N2C)=C1	REAL250004865535	0	31	-1.0	-57.94	286.44	-2.25	-60.19
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)NC=N1	REAL250004865536	0	28	-1.0	-58.86	265.84	0.30	-58.56
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC(=O)N(C)C=N2)=C1	REAL250004865537	0	30	-1.0	-68.06	287.67	0.76	-67.30
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865538	0	36	-1.0	-57.06	305.38	3.26	-53.80
CN1C=NC(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)=C1	REAL250004865539	0	33	-1.0	-62.17	304.37	3.70	-58.47
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)=C1	REAL250004865540	0	35	-1.0	-58.53	297.10	3.01	-55.52
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1C	REAL250004865541	0	35	-1.0	-68.02	312.53	3.22	-64.80
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC(F)(F)C2)=C1	REAL250004865542	0	31	-1.0	-60.00	285.49	1.97	-58.03
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)=C1	REAL250004865543	0	32	-1.0	-57.97	290.07	-1.53	-59.50
CN1C=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)=C1	REAL250004865544	0	35	-1.0	-58.51	313.41	3.77	-54.74
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865545	0	34	-1.0	-55.57	290.93	2.25	-53.32
CN1C=NC(S(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004865546	0	29	-1.0	-60.80	273.86	1.09	-59.71
CC1COC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004865547	0	32	-1.0	-61.50	285.89	1.16	-60.34
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCO[C@H]2C2CC2)=C1	REAL250004865548	0	36	-1.0	-58.09	313.83	1.81	-56.28
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004865549	0	35	-1.0	-58.11	303.62	2.96	-55.15
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC=CCCC2)=C1	REAL250004865550	0	38	-1.0	-58.44	309.68	3.34	-55.10
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CC2)=C1	REAL250004865551	0	32	-1.0	-58.20	296.87	2.15	-56.05
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865552	0	30	-1.0	-54.20	284.34	1.18	-53.02
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1CCCO1	REAL250004865553	0	35	-1.0	-59.83	297.26	1.83	-58.00
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)=C1	REAL250004865554	0	35	-1.0	-60.43	299.11	3.19	-57.24
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865555	0	31	-1.0	-65.34	294.67	1.41	-63.93
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865556	0	36	-1.0	-59.00	314.88	1.18	-57.82
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865557	0	35	-1.0	-59.50	301.40	2.89	-56.61
C#CCSCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865558	0	27	-1.0	-59.20	279.39	1.82	-57.38
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=C1	REAL250004865559	0	26	-1.0	-68.93	258.02	-0.35	-69.28
CN1C=NC(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)=C1	REAL250004865560	0	31	-1.0	-60.47	285.37	1.69	-58.78
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865561	0	32	-1.0	-68.44	302.92	-1.63	-70.07
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865562	0	35	-1.0	-58.36	314.56	1.48	-56.88
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)N2C)=C1	REAL250004865563	0	32	-1.0	-57.45	298.36	1.02	-56.43
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)=C1	REAL250004865564	0	27	-1.0	-56.69	263.91	0.35	-56.34
CN1C=NC(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)=C1	REAL250004865565	0	29	-1.0	-54.88	279.86	0.11	-54.77
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=C1	REAL250004865566	0	32	-1.0	-62.11	284.89	2.53	-59.58
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865567	0	32	-1.0	-69.57	303.40	2.90	-66.67
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)=C1	REAL250004865568	0	35	-1.0	-58.77	301.00	3.14	-55.63
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC[C@@H]3C[C@@H]3CC2)=C1	REAL250004865569	0	38	-1.0	-59.16	305.11	3.46	-55.70
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)=C1	REAL250004865570	0	32	-1.0	-58.52	284.53	2.26	-56.26
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004865571	0	37	-1.0	-61.65	324.98	3.47	-58.18
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=NO1	REAL250004865572	0	30	-1.0	-66.01	285.08	1.14	-64.87
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865573	0	30	-1.0	-59.28	285.86	1.13	-58.15
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865574	0	34	-1.0	-56.30	300.62	2.57	-53.73
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=NO1	REAL250004865575	0	33	-1.0	-59.83	307.23	1.87	-57.96
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865576	0	35	-1.0	-56.48	306.22	0.87	-55.61
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=NC=N1	REAL250004865577	0	30	-1.0	-58.97	289.71	-1.28	-60.25
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=N1	REAL250004865578	0	30	-1.0	-62.11	289.55	-3.04	-65.15
CN1C=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F)=C1	REAL250004865579	0	33	-1.0	-53.91	292.25	2.03	-51.88
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)N2C)=C1	REAL250004865580	0	32	-1.0	-57.89	288.70	-0.05	-57.94
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)=C1	REAL250004865581	0	25	-1.0	-56.30	255.40	0.38	-55.92
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCCC2F)=C1	REAL250004865582	0	34	-1.0	-61.42	295.67	2.50	-58.92
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)C(C)(C)C2(C)C)=C1	REAL250004865583	0	40	-1.0	-62.11	322.76	3.07	-59.04
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C(C)=C1	REAL250004865584	0	33	-1.0	-65.44	299.88	1.77	-63.67
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)=C1	REAL250004865585	0	32	-1.0	-58.96	284.07	2.26	-56.70
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)COC1	REAL250004865586	0	35	-1.0	-59.16	299.07	0.46	-58.70
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=C1C	REAL250004865587	0	33	-1.0	-66.96	301.13	1.66	-65.30
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=N1	REAL250004865588	0	32	-1.0	-60.72	305.44	1.46	-59.26
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004865589	0	40	-1.0	-60.04	324.95	3.37	-56.67
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)=C1	REAL250004865590	0	30	-1.0	-71.31	284.96	-0.50	-71.81
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865591	0	33	-1.0	-55.91	307.25	1.92	-53.99
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2C(C)(C)C2(C)C)=C1	REAL250004865592	0	40	-1.0	-59.92	331.85	3.60	-56.32
C[C@@H](C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)N1C=NN=N1	REAL250004865593	0	29	-1.0	-49.58	275.21	-0.39	-49.97
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865594	0	31	-1.0	-59.10	288.69	-1.72	-60.82
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)N=C1F	REAL250004865595	0	30	-1.0	-63.88	289.16	1.03	-62.85
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)=C1	REAL250004865596	0	33	-1.0	-59.95	290.94	0.81	-59.14
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)=C1	REAL250004865597	0	37	-1.0	-57.60	322.21	3.44	-54.16
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C2CC2)=C1	REAL250004865598	0	38	-1.0	-61.28	320.45	3.85	-57.43
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865599	0	35	-1.0	-60.69	306.48	0.88	-59.81
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)=C1	REAL250004865600	0	35	-1.0	-59.40	293.63	2.98	-56.42
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC3CC3CC2)=C1	REAL250004865601	0	38	-1.0	-59.22	305.41	3.47	-55.75
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCC=CCC2)=C1	REAL250004865602	0	38	-1.0	-57.78	314.88	3.65	-54.13
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)=C1	REAL250004865603	0	33	-1.0	-60.41	289.48	0.87	-59.54
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CCCC(C)(C)C2)=C1	REAL250004865604	0	38	-1.0	-62.45	318.25	3.52	-58.93
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN=C2)=C1	REAL250004865605	0	31	-1.0	-60.64	293.90	1.70	-58.94
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)O2)=C1	REAL250004865606	0	32	-1.0	-63.52	302.38	2.67	-60.85
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)=C1	REAL250004865607	0	34	-1.0	-57.82	298.38	2.66	-55.16
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC2F)=C1	REAL250004865608	0	28	-1.0	-57.98	262.29	1.34	-56.64
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)=C1	REAL250004865609	0	36	-1.0	-62.20	304.34	3.57	-58.63
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865610	0	38	-1.0	-60.04	317.04	3.52	-56.52
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=CC2=O)=C1	REAL250004865611	0	31	-1.0	-81.56	291.41	1.86	-79.70
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)=C1	REAL250004865612	0	32	-1.0	-61.17	299.03	3.46	-57.71
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)=C1	REAL250004865613	0	38	-1.0	-59.89	309.54	3.56	-56.33
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865614	0	30	-1.0	-57.69	285.74	0.94	-56.75
COC1(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004865615	0	32	-1.0	-59.81	289.04	0.25	-59.56
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCC3CC3C2)=C1	REAL250004865616	0	38	-1.0	-58.25	316.47	3.85	-54.40
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865617	0	27	-1.0	-56.17	274.29	0.48	-55.69
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1	REAL250004865618	0	28	-1.0	-62.35	267.47	1.56	-60.79
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCCO2)=C1	REAL250004865619	0	36	-1.0	-64.13	317.66	1.71	-62.42
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=C1	REAL250004865620	0	30	-1.0	-52.73	274.51	1.25	-51.48
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865621	0	31	-1.0	-58.38	300.80	2.73	-55.65
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)=C1	REAL250004865622	0	30	-1.0	-60.83	275.15	1.22	-59.61
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)=C1	REAL250004865623	0	31	-1.0	-56.74	283.47	2.12	-54.62
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2=NC=CS2)=C1	REAL250004865624	0	28	-1.0	-59.76	286.49	0.82	-58.94
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865625	0	34	-1.0	-57.34	306.50	2.74	-54.60
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1	REAL250004865626	0	26	-1.0	-53.66	260.61	1.16	-52.50
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865627	0	34	-1.0	-59.02	306.09	0.24	-58.78
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])=C1	REAL250004865628	0	29	-1.0	-58.46	279.68	1.14	-57.32
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1	REAL250004865629	0	26	-1.0	-66.48	256.43	1.04	-65.44
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865630	0	31	-1.0	-57.08	285.00	1.96	-55.12
CCC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C(C)C	REAL250004865631	0	36	-1.0	-56.42	300.15	3.11	-53.31
CN1C=NC(S(=O)(=O)[N-]C(=O)CN2C=C(C#N)C=N2)=C1	REAL250004865632	0	29	-1.0	-60.29	290.42	0.84	-59.45
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C(C)C	REAL250004865633	0	34	-1.0	-59.85	296.64	2.51	-57.34
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)=C1	REAL250004865634	0	30	-1.0	-56.69	285.31	1.15	-55.54
CN1C=NC(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)=C1	REAL250004865635	0	33	-1.0	-63.27	283.46	2.08	-61.19
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=C(C)O1	REAL250004865636	0	34	-1.0	-62.46	310.68	2.66	-59.80
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C(C)O1	REAL250004865637	0	34	-1.0	-61.64	310.69	2.67	-58.97
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865638	0	32	-1.0	-56.43	284.74	0.18	-56.25
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)OC=N1	REAL250004865639	0	30	-1.0	-59.65	283.14	-1.70	-61.35
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)N=CS1	REAL250004865640	0	27	-1.0	-64.76	269.31	-0.04	-64.80
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)=C1	REAL250004865641	0	37	-1.0	-60.75	309.98	2.72	-58.03
CSC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C(C)C	REAL250004865642	0	34	-1.0	-56.03	308.15	2.36	-53.67
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1	REAL250004865643	0	28	-1.0	-56.12	262.26	1.34	-54.78
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=CC(C)=N1	REAL250004865644	0	33	-1.0	-59.23	304.93	1.80	-57.43
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004865645	0	34	-1.0	-60.23	289.81	2.22	-58.01
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865646	0	32	-1.0	-67.81	293.66	1.59	-66.22
C#CC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCCC1	REAL250004865647	0	33	-1.0	-60.61	297.27	2.76	-57.85
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)=C1	REAL250004865648	0	32	-1.0	-56.08	290.87	1.86	-54.22
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(N3C=CN=N3)CC2)=C1	REAL250004865649	0	31	-1.0	-54.01	291.55	0.54	-53.47
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)CC3)=C1	REAL250004865650	0	38	-1.0	-61.45	311.70	3.28	-58.17
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)=C1	REAL250004865651	0	36	-1.0	-60.33	298.93	0.97	-59.36
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865652	0	37	-1.0	-58.36	317.56	1.55	-56.81
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)=C1	REAL250004865653	0	31	-1.0	-58.76	289.19	0.47	-58.29
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCO1	REAL250004865654	0	30	-1.0	-59.75	273.57	0.65	-59.10
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=N1	REAL250004865655	0	34	-1.0	-69.38	313.21	1.63	-67.75
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865656	0	30	-1.0	-52.57	283.57	1.63	-50.94
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865657	0	32	-1.0	-62.88	291.58	3.17	-59.71
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=C1	REAL250004865658	0	28	-1.0	-58.63	266.76	-3.20	-61.83
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865659	0	32	-1.0	-57.98	287.14	-1.40	-59.38
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CC23CCC3)=C1	REAL250004865660	0	33	-1.0	-57.65	306.54	2.92	-54.73
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCOC3)=C1	REAL250004865661	0	36	-1.0	-58.42	311.01	1.07	-57.35
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004865662	0	40	-1.0	-59.70	329.88	3.54	-56.16
CN1C=NC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)=C1	REAL250004865663	0	26	-1.0	-58.69	259.24	-0.87	-59.56
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(C)C)=C1	REAL250004865664	0	38	-1.0	-60.38	317.12	3.54	-56.84
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865665	0	34	-1.0	-57.50	302.03	2.69	-54.81
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865666	0	31	-1.0	-65.19	289.18	1.12	-64.07
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865667	0	33	-1.0	-59.18	307.61	1.71	-57.47
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)=C1	REAL250004865668	0	33	-1.0	-62.65	293.61	1.48	-61.17
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865669	0	39	-1.0	-57.78	321.13	3.27	-54.51
CN1C=NC(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CC3)=C1	REAL250004865670	0	29	-1.0	-59.37	284.88	2.36	-57.01
COCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)OC=C1	REAL250004865671	0	32	-1.0	-61.10	301.22	0.07	-61.03
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865672	0	31	-1.0	-59.54	291.09	-0.17	-59.71
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004865673	0	29	-1.0	-60.14	274.48	2.16	-57.98
CN1C=NC(S(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)=C1	REAL250004865674	0	30	-1.0	-58.30	280.23	-2.63	-60.93
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=N1	REAL250004865675	0	34	-1.0	-60.16	311.64	1.02	-59.14
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)C(F)=C2)=C1	REAL250004865676	0	28	-1.0	-60.88	276.88	-0.05	-60.93
CN1C=NC(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(F)F)=C1	REAL250004865677	0	31	-1.0	-57.20	286.14	2.05	-55.15
CN1C=NC(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)=C1	REAL250004865678	0	31	-1.0	-56.82	288.47	2.32	-54.50
CN1C=NC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)=C1	REAL250004865679	0	27	-1.0	-55.36	261.51	-3.45	-58.81
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)=C1	REAL250004865680	0	27	-1.0	-56.28	261.29	-3.42	-59.70
CCC(CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1CC1	REAL250004865681	0	37	-1.0	-58.50	317.45	3.46	-55.04
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865682	0	32	-1.0	-61.32	290.27	2.86	-58.46
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3(CC(=O)N3)C2)=C1	REAL250004865683	0	33	-1.0	-58.87	301.84	-1.70	-60.57
CN1C=NC(S(=O)(=O)[N-]C(=O)CCOC2CC2)=C1	REAL250004865684	0	32	-1.0	-55.72	294.81	0.78	-54.94
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865685	0	32	-1.0	-59.39	299.35	-0.91	-60.30
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=N2)=C1	REAL250004865686	0	30	-1.0	-60.11	291.22	1.75	-58.36
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)=C1	REAL250004865687	0	30	-1.0	-55.92	287.14	-1.87	-57.79
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCCO3)=C1	REAL250004865688	0	36	-1.0	-67.22	309.32	2.30	-64.92
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)=C1	REAL250004865689	0	31	-1.0	-65.81	279.02	1.87	-63.94
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004865690	0	37	-1.0	-61.22	311.88	3.00	-58.22
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C(C)=CO1	REAL250004865691	0	34	-1.0	-64.54	314.32	2.45	-62.09
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CCCC2CCC3)=C1	REAL250004865692	0	38	-1.0	-62.20	313.11	3.37	-58.83
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865693	0	31	-1.0	-59.62	292.06	1.86	-57.76
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2COCCO2)=C1	REAL250004865694	0	33	-1.0	-61.68	293.92	-0.05	-61.73
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004865695	0	37	-1.0	-59.30	313.27	2.97	-56.33
CC(CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C(F)F	REAL250004865696	0	30	-1.0	-55.12	278.56	1.56	-53.56
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C(C)C=N1	REAL250004865697	0	33	-1.0	-58.03	299.52	1.85	-56.18
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=NC(C)=N1	REAL250004865698	0	32	-1.0	-61.16	300.91	0.82	-60.34
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=NS1	REAL250004865699	0	27	-1.0	-54.93	269.69	0.76	-54.17
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC=N2)=C1	REAL250004865700	0	30	-1.0	-61.51	291.09	0.10	-61.41
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=NN(CC#N)C=C2)=C1	REAL250004865701	0	29	-1.0	-75.87	291.12	0.61	-75.26
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2C[C@@H]3COC[C@H]23)=C1	REAL250004865702	0	36	-1.0	-59.66	310.10	1.27	-58.39
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=N1	REAL250004865703	0	30	-1.0	-72.13	286.72	1.48	-70.65
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC#N)=C1	REAL250004865704	0	29	-1.0	-55.58	286.67	1.10	-54.48
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865705	0	33	-1.0	-55.97	294.00	2.02	-53.95
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865706	0	28	-1.0	-55.34	280.41	1.82	-53.52
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865707	0	37	-1.0	-58.81	313.06	3.23	-55.58
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCC2CCC2)=C1	REAL250004865708	0	37	-1.0	-57.78	320.14	3.59	-54.19
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)=C1	REAL250004865709	0	37	0.0	-63.00	310.03	2.28	-60.72
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)=C1	REAL250004865709	1	37	0.0	-50.26	303.99	2.48	-47.78
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865710	0	34	-1.0	-53.83	307.80	3.03	-50.80
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865711	0	37	-1.0	-55.84	311.43	2.96	-52.88
CCC(CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)OC	REAL250004865712	0	34	-1.0	-58.81	297.67	1.23	-57.58
CCC(CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1CCC1	REAL250004865713	0	40	-1.0	-58.56	328.81	3.83	-54.73
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3CCC(C3)C2)=C1	REAL250004865714	0	38	-1.0	-53.42	291.00	3.40	-50.02
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)=C1	REAL250004865715	0	33	-1.0	-52.82	296.95	1.30	-51.52
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865716	0	34	-1.0	-60.00	301.44	2.74	-57.26
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)OC=N1	REAL250004865717	0	33	-1.0	-60.10	304.64	-0.92	-61.02
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=N1	REAL250004865718	0	33	-1.0	-66.31	300.04	1.74	-64.57
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)=C1	REAL250004865719	0	33	-1.0	-57.42	295.30	0.36	-57.06
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CC(CO2)CCC3)=C1	REAL250004865720	0	36	-1.0	-62.70	299.67	1.20	-61.50
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=C1	REAL250004865721	0	30	-1.0	-62.80	273.23	-0.11	-62.91
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=C1	REAL250004865722	0	32	-1.0	-58.63	282.92	2.40	-56.23
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=C1	REAL250004865723	0	30	-1.0	-58.20	279.56	1.11	-57.09
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCCC1	REAL250004865724	0	36	-1.0	-60.49	314.72	3.96	-56.53
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(N3C=NC=N3)CC2)=C1	REAL250004865725	0	31	-1.0	-52.23	290.34	3.23	-49.00
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865726	0	31	-1.0	-61.37	295.14	2.63	-58.74
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004865727	0	37	-1.0	-59.74	317.45	3.21	-56.53
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=NNC1=O	REAL250004865728	0	30	-1.0	-54.14	287.06	-1.60	-55.74
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)=C1	REAL250004865729	0	29	-1.0	-56.71	278.56	0.96	-55.75
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)=C1	REAL250004865730	0	31	-1.0	-50.71	286.53	1.36	-49.35
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)=C1	REAL250004865731	0	32	-1.0	-61.17	299.03	3.46	-57.71
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)=C1	REAL250004865732	0	33	-1.0	-61.99	294.83	0.44	-61.55
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCCO2)=C1	REAL250004865733	0	36	-1.0	-60.45	311.78	2.01	-58.44
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)=C1	REAL250004865734	0	31	-1.0	-55.90	283.25	1.93	-53.97
CCSCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865735	0	28	-1.0	-58.23	273.61	1.29	-56.94
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN=CN(C)C2=O)=C1	REAL250004865736	0	30	-1.0	-75.91	284.71	1.19	-74.72
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865737	0	40	-1.0	-58.69	337.00	3.82	-54.87
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)O1	REAL250004865738	0	32	-1.0	-62.34	286.42	1.34	-61.00
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C2	REAL250004865739	0	36	-1.0	-57.29	311.13	1.37	-55.92
CN1C=NC(S(=O)(=O)[N-]C(=O)C23COC(C=CC2)C3)=C1	REAL250004865740	0	34	-1.0	-57.47	296.12	0.81	-56.66
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865741	0	30	-1.0	-63.79	293.81	3.55	-60.24
CN1C=NC(S(=O)(=O)[N-]C(=O)C23COC(C2)CCC3)=C1	REAL250004865742	0	36	-1.0	-57.85	300.38	0.89	-56.96
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)=C1	REAL250004865743	0	33	-1.0	-63.75	289.24	0.46	-63.29
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CCC(C)(C2)OC3)=C1	REAL250004865744	0	36	-1.0	-57.82	310.74	0.95	-56.87
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)=C1	REAL250004865745	0	32	-1.0	-58.16	294.37	2.70	-55.46
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)=C1	REAL250004865746	0	32	-1.0	-55.34	294.81	2.17	-53.17
CN1C=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)=C1	REAL250004865748	0	35	-1.0	-58.57	300.78	3.15	-55.42
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004865749	0	35	-1.0	-58.81	303.85	3.02	-55.79
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C(C)C	REAL250004865750	0	39	-1.0	-58.25	317.28	2.98	-55.27
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)SC=C1	REAL250004865751	0	31	-1.0	-58.78	298.32	2.64	-56.14
CN1C=NC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=C1	REAL250004865752	0	32	-1.0	-59.32	283.15	2.67	-56.65
CCC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)N1C=NC=N1	REAL250004865753	0	33	-1.0	-52.50	300.84	2.79	-49.71
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCOC1	REAL250004865754	0	34	-1.0	-57.53	304.72	1.29	-56.24
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)=C1	REAL250004865755	0	33	-1.0	-61.54	299.08	0.83	-60.71
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865756	0	32	-1.0	-60.14	298.93	2.78	-57.36
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=C1	REAL250004865757	0	32	-1.0	-58.67	284.96	2.49	-56.18
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCCCF)=C1	REAL250004865758	0	33	-1.0	-58.05	300.17	2.43	-55.62
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1C	REAL250004865759	0	33	-1.0	-64.49	304.32	-0.07	-64.56
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)=C1	REAL250004865760	0	28	-1.0	-56.70	268.17	-0.40	-57.10
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865761	0	29	-1.0	-59.80	279.78	-0.63	-60.43
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)=C1	REAL250004865762	0	30	-1.0	-58.51	283.31	-0.73	-59.24
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)=C1	REAL250004865763	0	29	-1.0	-63.00	274.48	2.03	-60.97
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)=C1	REAL250004865764	0	26	-1.0	-61.32	264.45	-0.28	-61.60
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)N=N1	REAL250004865765	0	29	-1.0	-59.43	281.23	-1.01	-60.44
CCN1N=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=C1C	REAL250004865766	0	34	-1.0	-70.25	312.37	1.39	-68.86
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)=C1	REAL250004865767	0	35	-1.0	-58.72	302.45	3.35	-55.37
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865768	0	35	-1.0	-63.13	313.08	3.93	-59.20
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)C2)=C1	REAL250004865769	0	38	-1.0	-58.95	325.70	3.88	-55.07
CN1C=NC(S(=O)(=O)[N-]C(=O)COC2=CN(C)N=C2)=C1	REAL250004865770	0	32	-1.0	-61.73	302.64	0.64	-61.09
C=CC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCC1	REAL250004865771	0	32	-1.0	-60.40	284.12	2.54	-57.86
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)=C1	REAL250004865772	0	33	-1.0	-58.03	289.23	0.36	-57.67
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865773	0	40	-1.0	-60.89	327.59	3.55	-57.34
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CN(C)C=N3)C[C@H]12	REAL250004865774	0	32	-1.0	-61.20	287.71	2.54	-58.66
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=C2)=C1	REAL250004865775	0	31	-1.0	-58.60	294.07	1.72	-56.88
CN1C=NC(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)=C1	REAL250004865776	0	26	-1.0	-56.57	257.69	0.40	-56.17
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C1CCOC1	REAL250004865777	0	35	-1.0	-58.39	301.45	0.54	-57.85
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=C1	REAL250004865778	0	32	-1.0	-59.40	282.08	2.49	-56.91
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865779	0	30	-1.0	-66.26	283.89	1.12	-65.14
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865780	0	35	-1.0	-63.43	299.37	1.40	-62.03
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=NN1C	REAL250004865781	0	31	-1.0	-70.10	289.74	0.49	-69.61
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C2	REAL250004865782	0	36	-1.0	-58.96	317.99	3.63	-55.33
CN1C=NC(S(=O)(=O)[N-]C(=O)CC23CCC(CC2)C3)=C1	REAL250004865783	0	38	-1.0	-59.66	312.47	3.53	-56.13
CCCOCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865784	0	37	-1.0	-58.49	327.61	1.57	-56.92
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN(C)C=N3)C[C@@H]12	REAL250004865785	0	33	-1.0	-65.43	301.30	0.92	-64.51
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CO2)=C1	REAL250004865786	0	32	-1.0	-65.32	296.65	2.40	-62.92
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)=C1	REAL250004865787	0	35	-1.0	-62.51	300.24	1.75	-60.76
CN1C=NC(S(=O)(=O)[N-]C(=O)C2C3C4CC2C(=O)C43)=C1	REAL250004865788	0	32	-1.0	-67.96	290.65	2.03	-65.93
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)=C1	REAL250004865789	0	35	-1.0	-58.72	309.19	3.42	-55.30
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865790	0	34	-1.0	-59.91	311.13	1.05	-58.86
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865791	0	39	-1.0	-58.29	324.63	3.19	-55.10
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC23CC(C)(C)C3)=C1	REAL250004865792	0	38	-1.0	-61.19	327.34	3.79	-57.40
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCC23CCC3)=C1	REAL250004865793	0	38	-1.0	-62.21	316.24	3.47	-58.74
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=C1	REAL250004865794	0	25	-1.0	-57.29	251.09	0.94	-56.35
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=C1	REAL250004865795	0	25	-1.0	-57.31	250.93	0.95	-56.36
CN1C=NC(S(=O)(=O)[N-]C(=O)CC23CC(C)(C2)OC3)=C1	REAL250004865796	0	36	-1.0	-60.02	311.61	1.16	-58.86
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN(C)C=N3)C[C@@H]12	REAL250004865797	0	32	-1.0	-62.00	288.89	2.59	-59.41
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)=C1	REAL250004865798	0	28	-1.0	-63.60	267.29	1.31	-62.29
CN1C=NC(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)=C1	REAL250004865799	0	31	-1.0	-56.63	279.74	2.02	-54.61
CN1C=NC(S(=O)(=O)[N-]C(=O)C(F)C2CCOC2)=C1	REAL250004865800	0	32	-1.0	-56.48	287.29	0.06	-56.42
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)CO2)=C1	REAL250004865801	0	36	-1.0	-62.85	311.68	2.31	-60.54
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=C1	REAL250004865802	0	30	-1.0	-57.37	273.14	-0.24	-57.61
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=C1	REAL250004865803	0	30	-1.0	-62.45	287.20	-1.34	-63.79
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)[C@H]1C	REAL250004865804	0	31	-1.0	-58.64	269.09	1.96	-56.68
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)(F)F)=C1	REAL250004865805	0	31	-1.0	-58.28	293.07	2.29	-55.99
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865806	0	32	-1.0	-60.63	281.19	-0.12	-60.75
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCCC(=O)C2)=C1	REAL250004865807	0	36	-1.0	-58.32	305.39	2.09	-56.23
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004865808	0	33	-1.0	-55.70	306.74	0.32	-55.38
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)O2)=C1	REAL250004865809	0	36	-1.0	-63.43	313.25	2.56	-60.87
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004865810	0	40	-1.0	-58.61	321.77	3.54	-55.07
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C3CCC3=C2)=C1	REAL250004865811	0	32	-1.0	-64.88	294.08	3.72	-61.16
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)=C1	REAL250004865812	0	28	-1.0	-57.24	266.59	1.72	-55.52
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)=C1	REAL250004865813	0	28	-1.0	-51.75	277.77	0.49	-51.26
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OCC3)=C1	REAL250004865814	0	36	-1.0	-58.27	307.65	1.07	-57.20
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)=C1	REAL250004865815	0	34	-1.0	-58.17	305.08	2.04	-56.13
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC(C3CCC3)C2)=C1	REAL250004865816	0	38	-1.0	-60.95	323.94	3.91	-57.04
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)=C1	REAL250004865817	0	35	-1.0	-60.11	299.31	2.80	-57.31
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)=C1	REAL250004865818	0	35	-1.0	-61.74	301.56	3.22	-58.52
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)=C1	REAL250004865819	0	33	-1.0	-57.21	294.61	2.06	-55.15
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=NO1	REAL250004865820	0	33	-1.0	-64.01	304.05	1.72	-62.29
CN1C=NC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)=C1	REAL250004865821	0	27	-1.0	-63.11	263.89	1.83	-61.28
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865822	0	35	-1.0	-60.71	308.37	-1.53	-62.24
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=CS1	REAL250004865823	0	31	-1.0	-61.18	296.14	2.76	-58.42
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)=C1	REAL250004865824	0	37	0.0	-66.08	314.09	2.42	-63.66
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F)=C1	REAL250004865825	0	33	-1.0	-58.23	292.74	1.81	-56.42
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CC3CC3C2)=C1	REAL250004865826	0	33	-1.0	-55.30	302.29	2.64	-52.66
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865827	0	27	-1.0	-61.25	269.44	0.85	-60.40
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004865828	0	27	-1.0	-61.07	262.30	1.91	-59.16
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004865829	0	26	-1.0	-56.47	253.29	-3.45	-59.92
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)=C1	REAL250004865830	0	33	-1.0	-58.96	296.11	-1.05	-60.01
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=COC(Cl)=C2)=C1	REAL250004865831	0	25	-1.0	-55.84	266.51	0.87	-54.97
CN1C=NC(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)=C1	REAL250004865832	0	33	-1.0	-61.30	286.65	2.89	-58.41
CN1C=NC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=C1	REAL250004865833	0	32	-1.0	-60.11	291.08	2.67	-57.44
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=CN1C	REAL250004865834	0	32	-1.0	-69.54	294.91	2.34	-67.20
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)O1	REAL250004865835	0	27	-1.0	-59.44	265.68	-2.30	-61.74
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCOCC2)=CN1C	REAL250004865836	0	35	-1.0	-59.99	301.65	-0.11	-60.10
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CCCCC2)=CN1C	REAL250004865837	0	40	-1.0	-59.73	328.28	3.03	-56.70
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)=CN1C	REAL250004865838	0	38	-1.0	-61.67	315.27	2.63	-59.04
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)=CN1C	REAL250004865839	0	31	-1.0	-57.71	293.32	2.26	-55.45
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=CN1C	REAL250004865840	0	30	-1.0	-60.67	281.04	0.37	-60.30
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)=CN1C	REAL250004865841	0	31	-1.0	-58.90	298.67	1.86	-57.04
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=CN1C	REAL250004865842	0	28	-1.0	-63.44	268.49	0.05	-63.39
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)SC=C1	REAL250004865843	0	31	-1.0	-61.84	294.16	1.76	-60.08
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)S1	REAL250004865844	0	31	-1.0	-62.80	299.09	1.87	-60.93
CC1=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)=CN1C	REAL250004865845	0	32	-1.0	-63.21	301.02	1.44	-61.77
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)=CN1C	REAL250004865846	0	31	-1.0	-67.84	290.62	2.24	-65.60
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=CN1C	REAL250004865847	0	31	-1.0	-63.97	286.07	2.16	-61.81
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)C)=CN1C	REAL250004865848	0	33	-1.0	-58.41	286.65	1.13	-57.28
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCCCC2)=CN1C	REAL250004865849	0	37	-1.0	-60.47	310.61	2.31	-58.16
CCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865850	0	36	-1.0	-58.62	312.92	2.09	-56.53
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CSC=C2)=CN1C	REAL250004865851	0	28	-1.0	-62.83	277.22	1.01	-61.82
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)=CN1C	REAL250004865852	0	31	-1.0	-62.30	286.97	0.85	-61.45
CC1=NC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)=CN1C	REAL250004865853	0	35	-1.0	-61.08	303.80	2.30	-58.78
CC1=NC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=CN1C	REAL250004865854	0	28	-1.0	-63.29	268.81	0.05	-63.24
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC2)=CN1C	REAL250004865855	0	31	-1.0	-60.52	274.58	1.03	-59.49
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCCC2)=CN1C	REAL250004865856	0	34	-1.0	-60.20	292.80	1.65	-58.55
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)=CN1C	REAL250004865857	0	34	-1.0	-63.12	302.12	2.83	-60.29
CC1=NC(S(=O)(=O)[N-]C(=O)CCC2CCCC2)=CN1C	REAL250004865858	0	40	-1.0	-58.69	335.04	3.17	-55.52
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)=CN1C	REAL250004865859	0	31	-1.0	-61.38	292.48	2.23	-59.15
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CS2)=CN1C	REAL250004865860	0	28	-1.0	-61.91	277.25	1.08	-60.83
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=CN1C	REAL250004865861	0	36	-1.0	-57.39	301.62	1.65	-55.74
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=C2)=CN1C	REAL250004865862	0	34	-1.0	-63.06	306.00	0.32	-62.74
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2)=CN1C	REAL250004865863	0	33	-1.0	-68.08	303.51	0.87	-67.21
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2)=CN1C	REAL250004865864	0	34	-1.0	-64.60	307.47	2.83	-61.77
CCOCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865865	0	31	-1.0	-60.95	283.00	0.11	-60.84
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865866	0	31	-1.0	-61.11	278.12	1.07	-60.04
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(C)C)=CN1C	REAL250004865867	0	36	-1.0	-58.81	308.98	1.83	-56.98
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)=CN1C	REAL250004865868	0	31	-1.0	-62.40	290.47	-0.17	-62.57
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)=CN1C	REAL250004865869	0	35	-1.0	-59.85	302.44	2.20	-57.65
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=C(C)O1	REAL250004865870	0	34	-1.0	-63.04	310.32	1.71	-61.33
CC1=NC(S(=O)(=O)[N-]C(=O)CSCC#N)=CN1C	REAL250004865871	0	29	-1.0	-61.21	292.30	0.83	-60.38
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)=CN1C	REAL250004865872	0	32	-1.0	-63.57	290.12	2.01	-61.56
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865873	0	32	-1.0	-54.80	297.92	-3.14	-57.94
CSC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865874	0	31	-1.0	-60.58	290.03	0.78	-59.80
CCSCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865875	0	34	-1.0	-56.62	314.62	1.89	-54.73
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)O1	REAL250004865876	0	34	-1.0	-64.15	311.88	1.66	-62.49
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=C1	REAL250004865877	0	34	-1.0	-56.89	310.58	-0.24	-57.13
CC1=NC(S(=O)(=O)[N-]C(=O)C2COCCO2)=CN1C	REAL250004865878	0	33	-1.0	-59.87	293.55	-0.85	-60.72
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)=CN1C	REAL250004865879	0	33	-1.0	-57.04	302.54	1.45	-55.59
COCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865880	0	34	-1.0	-60.07	303.59	-0.40	-60.47
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865881	0	34	-1.0	-61.61	303.22	0.80	-60.81
CCOCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865882	0	37	-1.0	-60.11	325.45	0.57	-59.54
CC1=NC(S(=O)(=O)[N-]C(=O)CCOC(C)C)=CN1C	REAL250004865883	0	37	-1.0	-57.02	324.22	0.54	-56.48
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865884	0	32	-1.0	-67.80	291.57	0.61	-67.19
CC1=NC(S(=O)(=O)[N-]C(=O)COCC2CC2)=CN1C	REAL250004865885	0	35	-1.0	-61.41	314.68	1.69	-59.72
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)=CN1C	REAL250004865886	0	34	-1.0	-64.03	307.46	2.84	-61.19
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CCCC2)=CN1C	REAL250004865887	0	37	-1.0	-59.61	311.93	2.41	-57.20
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)=CN1C	REAL250004865888	0	31	-1.0	-58.34	298.43	1.69	-56.65
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC2C)=CN1C	REAL250004865889	0	31	-1.0	-60.88	280.33	1.22	-59.66
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865890	0	36	-1.0	-58.69	303.23	2.30	-56.39
CCCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865891	0	39	-1.0	-58.50	334.42	2.87	-55.63
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865892	0	34	-1.0	-65.55	309.23	-1.92	-67.47
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CCCO2)=CN1C	REAL250004865893	0	35	-1.0	-64.37	304.68	0.83	-63.54
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865894	0	35	-1.0	-58.91	314.51	0.45	-58.46
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)=CN1C	REAL250004865895	0	32	-1.0	-54.55	292.45	0.81	-53.74
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865896	0	34	-1.0	-56.88	307.36	-1.72	-58.60
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)O1	REAL250004865897	0	31	-1.0	-64.23	290.40	0.88	-63.35
C=CCSCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865898	0	32	-1.0	-59.65	305.76	1.65	-58.00
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)OC=C1	REAL250004865899	0	31	-1.0	-63.86	286.38	0.73	-63.13
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)N1C	REAL250004865900	0	35	-1.0	-64.19	309.43	2.47	-61.72
CC1=NC(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)=CN1C	REAL250004865901	0	34	-1.0	-58.71	310.59	1.67	-57.04
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865902	0	33	-1.0	-57.57	307.17	0.90	-56.67
CC1=NC(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)=CN1C	REAL250004865903	0	34	-1.0	-58.17	310.83	0.72	-57.45
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865904	0	34	-1.0	-68.42	305.40	-0.22	-68.64
CC1=NC(S(=O)(=O)[N-]C(=O)CSC(C)C)=CN1C	REAL250004865905	0	34	-1.0	-60.05	311.22	1.72	-58.33
CSCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865906	0	28	-1.0	-59.64	271.48	0.19	-59.45
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865907	0	33	-1.0	-59.31	287.09	1.06	-58.25
CSCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865908	0	31	-1.0	-56.54	293.16	1.00	-55.54
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=CN1C	REAL250004865909	0	33	-1.0	-59.71	288.85	0.96	-58.75
CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865910	0	33	-1.0	-58.71	291.42	1.31	-57.40
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CC2)=CN1C	REAL250004865911	0	31	-1.0	-59.11	279.37	1.30	-57.81
CCCSCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865912	0	34	-1.0	-59.43	314.45	1.88	-57.55
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1)C1CC1	REAL250004865913	0	35	-1.0	-61.22	306.03	2.51	-58.71
CC1=NC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)=CN1C	REAL250004865914	0	35	-1.0	-62.72	304.02	2.36	-60.36
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865915	0	31	-1.0	-61.10	281.37	-0.16	-61.26
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=C1	REAL250004865916	0	34	-1.0	-58.12	306.94	0.88	-57.24
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865917	0	37	-1.0	-62.24	319.69	1.46	-60.78
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865918	0	37	-1.0	-60.71	321.09	2.61	-58.10
CC1=NC(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)=CN1C	REAL250004865919	0	30	-1.0	-73.58	289.95	-3.20	-76.78
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865920	0	31	-1.0	-61.10	281.37	-0.16	-61.26
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)=CN1C	REAL250004865921	0	37	-1.0	-58.67	316.32	2.59	-56.08
CC1=NC(S(=O)(=O)[N-]C(=O)COC(C)C)=CN1C	REAL250004865922	0	34	-1.0	-61.25	303.27	0.85	-60.40
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865923	0	35	-1.0	-60.56	317.31	1.47	-59.09
CC1=NC(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)=CN1C	REAL250004865924	0	32	-1.0	-55.17	289.00	-2.65	-57.82
CCCOCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865925	0	34	-1.0	-60.85	304.50	0.91	-59.94
COCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865926	0	37	-1.0	-58.16	325.09	0.38	-57.78
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865927	0	34	-1.0	-61.58	298.03	0.53	-61.05
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)=CN1C	REAL250004865928	0	31	-1.0	-56.36	285.16	0.30	-56.06
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)=CN1C	REAL250004865929	0	34	-1.0	-61.82	311.25	0.54	-61.28
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865930	0	36	-1.0	-60.56	303.08	1.45	-59.11
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCCCCC2)=CN1C	REAL250004865931	0	40	-1.0	-60.25	321.39	2.72	-57.53
COC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865932	0	34	-1.0	-60.46	301.23	0.39	-60.07
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865933	0	39	-1.0	-58.48	326.38	2.55	-55.93
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCCOC2)=CN1C	REAL250004865934	0	35	-1.0	-57.95	301.62	-0.09	-58.04
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CSC=N2)=CN1C	REAL250004865935	0	27	-1.0	-66.22	271.77	-1.04	-67.26
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865936	0	34	-1.0	-62.02	299.43	1.95	-60.07
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)=CN1C	REAL250004865937	0	30	-1.0	-64.66	282.89	-2.58	-67.24
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)=CN1C	REAL250004865938	0	37	-1.0	-60.92	310.98	2.15	-58.77
CC1=NC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=CN1C	REAL250004865939	0	27	-1.0	-64.78	263.32	-3.43	-68.21
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)=CN1C	REAL250004865940	0	38	-1.0	-60.13	324.33	2.97	-57.16
COCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865941	0	34	-1.0	-56.76	301.80	-0.48	-57.24
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865942	0	32	-1.0	-61.19	295.90	0.68	-60.51
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865943	0	34	-1.0	-63.01	308.60	0.44	-62.57
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)C=N1	REAL250004865944	0	34	-1.0	-62.32	311.98	0.70	-61.62
CCCCOCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865945	0	37	-1.0	-60.73	326.00	1.69	-59.04
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865946	0	34	-1.0	-56.89	311.57	1.56	-55.33
C=CCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865947	0	31	-1.0	-58.31	282.73	1.09	-57.22
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)=CN1C	REAL250004865948	0	40	-1.0	-60.57	331.44	2.92	-57.65
CC1=NC(S(=O)(=O)[N-]C(=O)CCC2CC2)=CN1C	REAL250004865949	0	34	-1.0	-58.70	301.55	2.10	-56.60
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)C)=CN1C	REAL250004865950	0	36	-1.0	-58.92	302.99	1.62	-57.30
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)=CN1C	REAL250004865951	0	39	-1.0	-58.29	314.90	1.99	-56.30
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865952	0	34	-1.0	-62.48	294.87	0.29	-62.19
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)=CN1C	REAL250004865953	0	36	-1.0	-57.27	302.08	0.09	-57.18
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865954	0	36	-1.0	-59.57	308.59	1.82	-57.75
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=N2)=CN1C	REAL250004865955	0	33	-1.0	-65.81	301.09	-1.17	-66.98
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)=CN1C	REAL250004865956	0	39	-1.0	-59.08	325.15	2.22	-56.86
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=CN1C	REAL250004865957	0	32	-1.0	-59.24	283.96	1.56	-57.68
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)N=CO1	REAL250004865958	0	33	-1.0	-65.31	302.80	-1.83	-67.14
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CCOC2)=CN1C	REAL250004865959	0	35	-1.0	-58.75	302.80	-0.18	-58.93
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)=CN1C	REAL250004865960	0	40	-1.0	-61.25	324.91	2.75	-58.50
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)=CN1C	REAL250004865961	0	34	-1.0	-62.02	309.28	1.94	-60.08
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CCC2)=CN1C	REAL250004865962	0	34	-1.0	-59.59	296.34	1.83	-57.76
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865963	0	39	-1.0	-57.57	315.84	2.13	-55.44
CCC=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865964	0	31	-1.0	-61.13	283.10	1.13	-60.00
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)=CN1C	REAL250004865965	0	33	-1.0	-60.28	297.32	1.06	-59.22
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)=CN1C	REAL250004865966	0	40	-1.0	-60.21	330.12	2.93	-57.28
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CC1	REAL250004865967	0	34	-1.0	-61.75	301.45	1.73	-60.02
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865968	0	31	-1.0	-62.04	294.14	1.70	-60.34
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)O1	REAL250004865969	0	34	-1.0	-64.96	308.29	1.56	-63.40
CC1=NC(S(=O)(=O)[N-]C(=O)CCC2CCC2)=CN1C	REAL250004865970	0	37	-1.0	-58.95	318.16	2.61	-56.34
CC1=NC(S(=O)(=O)[N-]C(=O)C2=COCC2)=CN1C	REAL250004865971	0	30	-1.0	-61.23	276.19	-0.37	-61.60
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)=CN1C	REAL250004865972	0	30	-1.0	-53.45	288.05	0.92	-52.53
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=CN1C	REAL250004865973	0	34	-1.0	-59.12	298.92	1.90	-57.22
CC1=NC(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)=CN1C	REAL250004865974	0	34	-1.0	-59.88	310.58	1.50	-58.38
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)=CN1C	REAL250004865975	0	33	-1.0	-66.75	297.95	0.94	-65.81
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CCC1	REAL250004865976	0	37	-1.0	-62.42	311.56	2.08	-60.34
CC1=NC(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)=CN1C	REAL250004865977	0	40	-1.0	-61.53	330.96	2.88	-58.65
CCOCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865978	0	34	-1.0	-56.62	303.95	-0.20	-56.82
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=CN1C	REAL250004865979	0	34	-1.0	-61.16	293.68	1.59	-59.57
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865980	0	34	-1.0	-58.59	304.23	1.87	-56.72
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)=CN1C	REAL250004865981	0	38	-1.0	-62.66	323.99	2.92	-59.74
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)=CN1C	REAL250004865982	0	31	-1.0	-54.33	288.40	1.22	-53.11
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CC1	REAL250004865983	0	37	-1.0	-62.27	322.99	2.49	-59.78
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=CN1C	REAL250004865984	0	32	-1.0	-62.95	286.47	1.65	-61.30
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)=CN1C	REAL250004865985	0	32	-1.0	-69.01	295.23	1.66	-67.35
CC1=NC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=CN1C	REAL250004865986	0	32	-1.0	-62.87	287.61	1.76	-61.11
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)=CN1C	REAL250004865987	0	35	-1.0	-63.34	303.13	-0.07	-63.41
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)COC1	REAL250004865988	0	35	-1.0	-61.30	304.65	-0.30	-61.60
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865989	0	37	-1.0	-59.50	319.59	0.25	-59.25
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)=CN1C	REAL250004865990	0	33	-1.0	-59.61	303.27	0.96	-58.65
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)=CN1C	REAL250004865991	0	33	-1.0	-59.90	297.35	1.02	-58.88
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865992	0	37	-1.0	-60.69	312.62	2.40	-58.29
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865993	0	31	-1.0	-62.14	278.85	1.13	-61.01
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=CN1C	REAL250004865994	0	35	-1.0	-61.76	306.27	2.48	-59.28
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004865995	0	39	-1.0	-59.31	322.91	2.40	-56.91
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)=CN1C	REAL250004865996	0	30	-1.0	-55.68	287.46	0.43	-55.25
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CCC1	REAL250004865997	0	40	-1.0	-63.26	336.06	2.89	-60.37
CCC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1)CC	REAL250004865998	0	37	-1.0	-60.76	318.19	2.56	-58.20
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2)=CN1C	REAL250004865999	0	33	-1.0	-60.99	302.49	1.02	-59.97
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)=CN1C	REAL250004866000	0	40	-1.0	-59.55	332.69	3.04	-56.51
CC1=NC(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)=CN1C	REAL250004866001	0	38	-1.0	-62.44	324.70	3.00	-59.44
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)=CN1C	REAL250004866002	0	37	-1.0	-62.56	313.41	2.29	-60.27
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCSC2)=CN1C	REAL250004866003	0	32	-1.0	-54.59	291.44	1.36	-53.23
CC1=NC(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)=CN1C	REAL250004866004	0	33	-1.0	-64.44	304.45	0.57	-63.87
CC1=NC(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)=CN1C	REAL250004866004	1	33	-1.0	-64.44	304.45	0.57	-63.87
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=CN1C	REAL250004866005	0	34	-1.0	-60.19	294.90	1.65	-58.54
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=CN1C	REAL250004866006	0	31	-1.0	-60.36	279.66	1.24	-59.12
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=C1	REAL250004866007	0	34	-1.0	-65.13	310.02	1.48	-63.65
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866008	0	38	-1.0	-58.08	332.61	3.27	-54.81
CSC=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866009	0	29	-1.0	-60.01	284.08	0.67	-59.34
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CCCC1	REAL250004866010	0	40	-1.0	-60.34	326.04	3.46	-56.88
CC1=NC(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)=CN1C	REAL250004866011	0	38	-1.0	-59.82	331.27	3.39	-56.43
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=CN1C	REAL250004866012	0	34	-1.0	-60.50	295.54	1.76	-58.74
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)=CN1C	REAL250004866013	0	33	-1.0	-67.06	303.35	0.90	-66.16
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)O1	REAL250004866014	0	34	-1.0	-62.19	311.11	1.70	-60.49
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866015	0	37	-1.0	-57.39	320.46	0.16	-57.23
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=CN1C	REAL250004866016	0	31	-1.0	-60.64	289.19	0.88	-59.76
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866017	0	34	-1.0	-60.79	308.98	1.57	-59.22
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866018	0	34	-1.0	-57.17	310.31	1.62	-55.55
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCCCO2)=CN1C	REAL250004866019	0	35	-1.0	-62.87	302.68	1.15	-61.72
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CCC1	REAL250004866020	0	35	-1.0	-62.61	302.73	2.32	-60.29
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866021	0	37	-1.0	-61.65	324.04	1.65	-60.00
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=CN1C	REAL250004866022	0	34	-1.0	-60.45	295.55	1.76	-58.69
CC1=NC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)=CN1C	REAL250004866023	0	38	-1.0	-62.60	317.21	2.57	-60.03
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=CN1C	REAL250004866024	0	32	-1.0	-56.26	285.61	-1.11	-57.37
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCCC2C)=CN1C	REAL250004866025	0	37	-1.0	-60.92	307.51	2.15	-58.77
CC1=NC(S(=O)(=O)[N-]C(=O)COC(C)(C)C)=CN1C	REAL250004866026	0	37	-1.0	-61.88	317.30	1.24	-60.64
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866027	0	35	-1.0	-58.68	318.70	2.61	-56.07
COCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CC1	REAL250004866028	0	35	-1.0	-63.37	309.67	0.97	-62.40
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)=CN1C	REAL250004866029	0	30	-1.0	-60.24	281.17	-2.63	-62.87
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)O1	REAL250004866030	0	33	-1.0	-61.36	303.15	-1.89	-63.25
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1)=C1CCCC1	REAL250004866031	0	38	-1.0	-63.27	321.28	3.15	-60.12
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866032	0	33	-1.0	-57.48	309.73	0.35	-57.13
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)=CN1C	REAL250004866033	0	37	-1.0	-60.39	313.20	2.28	-58.11
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)=CN1C	REAL250004866034	0	31	-1.0	-57.70	293.48	0.77	-56.93
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=CN1C	REAL250004866035	0	29	-1.0	-55.12	275.97	0.17	-54.95
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866036	0	39	-1.0	-61.55	319.01	1.92	-59.63
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)=CN1C	REAL250004866037	0	36	-1.0	-60.30	312.55	0.53	-59.77
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)=CN1C	REAL250004866038	0	33	-1.0	-61.43	293.13	-0.04	-61.47
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866039	0	35	-1.0	-60.94	319.03	2.79	-58.15
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)=CN1C	REAL250004866040	0	35	-1.0	-56.69	302.11	-0.46	-57.15
CC1=NC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=CN1C	REAL250004866041	0	35	-1.0	-60.59	302.06	2.20	-58.39
COC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CCC1	REAL250004866042	0	35	-1.0	-60.53	304.37	-0.12	-60.65
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866043	0	31	-1.0	-56.61	286.80	-2.54	-59.15
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866044	0	38	-1.0	-60.16	340.20	3.39	-56.77
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)=CN1C	REAL250004866045	0	40	-1.0	-60.41	332.65	2.80	-57.61
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866046	0	37	-1.0	-59.74	323.13	0.37	-59.37
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866047	0	39	-1.0	-59.59	321.17	2.25	-57.34
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CCC1	REAL250004866048	0	38	-1.0	-61.16	325.79	2.70	-58.46
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866049	0	32	-1.0	-60.08	297.20	1.83	-58.25
CC1=NC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=CN1C	REAL250004866050	0	34	-1.0	-58.93	299.63	1.78	-57.15
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866051	0	36	-1.0	-58.61	304.88	1.80	-56.81
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)=CN1C	REAL250004866052	0	40	-1.0	-61.47	324.81	2.67	-58.80
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=CN1C	REAL250004866053	0	31	-1.0	-60.91	280.33	1.22	-59.69
CC1=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)=CN1C	REAL250004866054	0	33	-1.0	-63.61	303.50	1.15	-62.46
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=CO1	REAL250004866055	0	31	-1.0	-63.38	290.70	0.88	-62.50
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=CN1C	REAL250004866056	0	31	-1.0	-66.91	287.53	-0.80	-67.71
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)=CN1C	REAL250004866057	0	40	-1.0	-61.49	328.39	2.70	-58.79
CC1=NC(S(=O)(=O)[N-]C(=O)C2COC(C)C2)=CN1C	REAL250004866058	0	35	-1.0	-57.11	303.36	-0.15	-57.26
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)C(C)C)=CN1C	REAL250004866059	0	33	-1.0	-59.14	295.69	1.07	-58.07
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866060	0	34	-1.0	-57.48	306.83	1.17	-56.31
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)=CN1C	REAL250004866061	0	38	-1.0	-63.32	317.06	2.95	-60.37
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=CN1C	REAL250004866062	0	31	-1.0	-60.19	289.18	0.71	-59.48
CC1=NC(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)=CN1C	REAL250004866063	0	33	-1.0	-58.36	304.65	-0.50	-58.86
COC(C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1)C(C)C	REAL250004866064	0	37	-1.0	-60.94	320.23	1.23	-59.71
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)=CN1C	REAL250004866065	0	40	-1.0	-61.74	327.13	2.65	-59.09
CC1=NC(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)=CN1C	REAL250004866066	0	34	-1.0	-58.88	298.40	1.70	-57.18
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=CO1	REAL250004866067	0	33	-1.0	-64.65	306.78	-1.93	-66.58
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=CN1C	REAL250004866068	0	31	-1.0	-60.59	280.49	1.21	-59.38
CC1=NC(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)=CN1C	REAL250004866069	0	38	-1.0	-61.45	320.57	2.93	-58.52
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866070	0	35	-1.0	-67.56	314.62	1.22	-66.34
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CCCC2C)=CN1C	REAL250004866071	0	40	-1.0	-60.04	325.92	2.79	-57.25
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=CN1C	REAL250004866072	0	29	-1.0	-60.87	276.90	0.07	-60.80
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)=CN1C	REAL250004866073	0	34	-1.0	-62.14	298.50	1.74	-60.40
CC1=NC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=CN1C	REAL250004866074	0	31	-1.0	-59.01	281.77	1.08	-57.93
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)=CN1C	REAL250004866075	0	31	-1.0	-61.44	293.60	1.48	-59.96
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866076	0	39	-1.0	-59.41	330.09	2.60	-56.81
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)=CN1C	REAL250004866077	0	30	-1.0	-52.80	280.01	-1.10	-53.90
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866078	0	37	-1.0	-62.21	310.98	1.04	-61.17
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NC=CS2)=CN1C	REAL250004866079	0	27	-1.0	-62.28	272.51	-0.91	-63.19
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)=CN1C	REAL250004866080	0	34	-1.0	-50.86	300.90	1.27	-49.59
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866081	0	37	-1.0	-63.34	313.41	0.95	-62.39
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)C=CO1	REAL250004866082	0	34	-1.0	-63.08	308.29	1.63	-61.45
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)=CN1C	REAL250004866083	0	35	-1.0	-69.51	310.43	2.13	-67.38
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(F)F)=CN1C	REAL250004866084	0	30	-1.0	-57.82	282.58	0.80	-57.02
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866085	0	34	-1.0	-62.54	299.83	1.82	-60.72
CC1=NC(S(=O)(=O)[N-]C(=O)CC2OCCO2)=CN1C	REAL250004866086	0	33	-1.0	-61.50	295.56	-0.73	-62.23
COC(C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1)C1CC1	REAL250004866087	0	35	-1.0	-60.41	311.39	1.56	-58.85
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)=CN1C	REAL250004866088	0	33	-1.0	-59.48	302.84	0.99	-58.49
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)=CN1C	REAL250004866089	0	33	-1.0	-55.84	298.48	1.14	-54.70
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)=CN1C	REAL250004866090	0	35	-1.0	-58.68	302.67	-0.18	-58.86
CSC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CC1	REAL250004866091	0	32	-1.0	-58.55	303.86	1.75	-56.80
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866092	0	39	-1.0	-58.73	327.22	2.48	-56.25
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)=CN1C	REAL250004866093	0	37	-1.0	-60.58	310.13	1.98	-58.60
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=CS1	REAL250004866094	0	31	-1.0	-63.46	299.10	1.82	-61.64
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=C1C	REAL250004866095	0	34	-1.0	-64.26	307.72	1.41	-62.85
CC1=NC(S(=O)(=O)[N-]C(=O)COC(F)F)=CN1C	REAL250004866096	0	28	-1.0	-58.97	272.74	-0.50	-59.47
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)=CN1C	REAL250004866097	0	30	-1.0	-61.82	284.82	-1.81	-63.63
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866098	0	34	-1.0	-65.17	312.66	1.48	-63.69
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)=CN1C	REAL250004866099	0	38	-1.0	-59.59	318.99	2.55	-57.04
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C)SC=C2)=CN1C	REAL250004866100	0	31	-1.0	-62.26	295.37	1.80	-60.46
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)=CN1C	REAL250004866101	0	38	-1.0	-59.46	321.84	3.15	-56.31
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866102	0	34	-1.0	-60.80	301.89	1.98	-58.82
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=CN1C	REAL250004866103	0	28	-1.0	-58.88	271.94	0.70	-58.18
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)=CN1C	REAL250004866104	0	40	-1.0	-61.62	327.49	2.65	-58.97
CC1=NC(S(=O)(=O)[N-]C(=O)CSC(F)F)=CN1C	REAL250004866105	0	28	-1.0	-57.65	284.64	0.60	-57.05
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)=CN1C	REAL250004866106	0	40	-1.0	-61.02	342.49	3.31	-57.71
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866107	0	36	-1.0	-57.45	317.47	0.43	-57.02
CC1=NC(S(=O)(=O)[N-]C(=O)CCCC(C)C)=CN1C	REAL250004866108	0	39	-1.0	-58.77	330.48	2.60	-56.17
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NSC=C2)=CN1C	REAL250004866109	0	27	-1.0	-64.52	271.05	-0.51	-65.03
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866110	0	40	-1.0	-61.99	327.72	2.82	-59.17
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866111	0	33	-1.0	-63.56	309.01	1.35	-62.21
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866112	0	34	-1.0	-60.89	299.59	1.84	-59.05
CC1=NC(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)=CN1C	REAL250004866113	0	36	-1.0	-61.85	318.10	0.45	-61.40
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)=CN1C	REAL250004866114	0	40	-1.0	-61.51	325.23	2.99	-58.52
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866115	0	34	-1.0	-59.51	297.61	1.36	-58.15
CC1=NC(S(=O)(=O)[N-]C(=O)CSC2CC2)=CN1C	REAL250004866116	0	32	-1.0	-59.86	303.54	1.91	-57.95
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=CN1C	REAL250004866117	0	35	-1.0	-61.28	312.63	2.79	-58.49
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=N1	REAL250004866118	0	33	-1.0	-61.99	306.63	-0.97	-62.96
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866119	0	37	-1.0	-60.21	318.01	2.05	-58.16
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866120	0	34	-1.0	-60.39	296.25	1.99	-58.40
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)=CN1C	REAL250004866121	0	33	-1.0	-64.34	296.52	1.20	-63.14
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866122	0	33	-1.0	-51.87	301.99	-0.25	-52.12
CC1=NC(S(=O)(=O)[N-]C(=O)CCCC#N)=CN1C	REAL250004866123	0	31	-1.0	-62.07	290.77	1.05	-61.02
CC1=NC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=CN1C	REAL250004866124	0	32	-1.0	-66.40	296.42	1.39	-65.01
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=C1	REAL250004866125	0	31	-1.0	-61.87	299.04	1.74	-60.13
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866126	0	37	-1.0	-61.82	319.53	1.29	-60.53
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)=CN1C	REAL250004866127	0	31	-1.0	-70.66	289.92	-0.19	-70.85
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866128	0	37	-1.0	-60.97	323.23	2.76	-58.21
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN=CS2)=CN1C	REAL250004866129	0	27	-1.0	-59.42	272.37	-0.79	-60.21
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=C(C)O1	REAL250004866130	0	33	-1.0	-65.25	304.87	-1.85	-67.10
CC1=NC(S(=O)(=O)[N-]C(=O)CCCC2CC2)=CN1C	REAL250004866131	0	37	-1.0	-58.72	323.04	2.88	-55.84
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)=CN1C	REAL250004866132	0	40	-1.0	-57.38	325.33	2.91	-54.47
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CC2C)=CN1C	REAL250004866133	0	34	-1.0	-59.25	298.71	1.93	-57.32
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)=CN1C	REAL250004866134	0	30	-1.0	-64.85	285.42	-1.67	-66.52
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)=CN1C	REAL250004866135	0	31	-1.0	-61.23	285.18	1.66	-59.57
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866136	0	35	-1.0	-58.60	312.32	2.04	-56.56
CC1=NC(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)=CN1C	REAL250004866137	0	32	-1.0	-57.43	288.62	-0.93	-58.36
CC1=NC(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)=CN1C	REAL250004866138	0	34	-1.0	-58.78	308.09	1.86	-56.92
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)=CN1C	REAL250004866139	0	37	-1.0	-61.10	312.39	2.22	-58.88
CC1=NC(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)=CN1C	REAL250004866140	0	40	-1.0	-58.85	326.14	2.85	-56.00
CC1=NC(S(=O)(=O)[N-]C(=O)CCCCCC#N)=CN1C	REAL250004866141	0	37	-1.0	-63.81	333.77	2.61	-61.20
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)=CN1C	REAL250004866142	0	38	-1.0	-62.68	322.65	2.98	-59.70
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)=CN1C	REAL250004866143	0	32	-1.0	-65.40	298.59	-0.23	-65.63
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)=CN1C	REAL250004866144	0	36	-1.0	-64.69	307.49	0.23	-64.46
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)=CN1C	REAL250004866145	0	37	-1.0	-60.08	315.28	2.41	-57.67
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866146	0	34	-1.0	-71.05	308.38	0.49	-70.56
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)N(C)N=C1	REAL250004866147	0	34	-1.0	-57.71	303.37	0.99	-56.72
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])=CN1C	REAL250004866148	0	30	-1.0	-53.83	287.91	0.90	-52.93
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)=CN1C	REAL250004866149	0	36	-1.0	-61.28	307.00	2.51	-58.77
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)=CN1C	REAL250004866150	0	38	-1.0	-60.16	317.73	2.95	-57.21
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=CN1C	REAL250004866151	0	32	-1.0	-61.40	291.40	2.02	-59.38
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)=CN1C	REAL250004866152	0	31	-1.0	-58.80	290.41	1.44	-57.36
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)=CN1C	REAL250004866153	0	32	-1.0	-61.08	293.92	1.84	-59.24
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCCCC2C)=CN1C	REAL250004866154	0	40	-1.0	-59.78	320.27	2.72	-57.06
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=CN1C	REAL250004866155	0	31	-1.0	-64.86	283.34	1.33	-63.53
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866156	0	37	-1.0	-59.09	315.37	1.89	-57.20
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)=CN1C	REAL250004866157	0	38	-1.0	-60.54	324.02	2.90	-57.64
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=N1	REAL250004866158	0	34	-1.0	-71.11	311.23	0.67	-70.44
CC1=NC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=CN1C	REAL250004866159	0	28	-1.0	-58.97	266.63	0.62	-58.35
CC1=NC(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)=CN1C	REAL250004866160	0	38	-1.0	-60.97	328.00	3.05	-57.92
COC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CC1	REAL250004866161	0	32	-1.0	-59.53	289.26	-0.27	-59.80
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=CN1C	REAL250004866162	0	33	-1.0	-56.92	295.45	0.75	-56.17
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)=CN1C	REAL250004866163	0	34	-1.0	-69.07	310.47	0.52	-68.55
CC1=NC(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)=CN1C	REAL250004866164	0	34	-1.0	-63.52	298.17	1.96	-61.56
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)O1	REAL250004866165	0	32	-1.0	-60.84	301.47	0.52	-60.32
CC1=NC(S(=O)(=O)[N-]C(=O)CCCCC#N)=CN1C	REAL250004866166	0	34	-1.0	-59.31	312.27	1.83	-57.48
CC1=NC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=CN1C	REAL250004866167	0	31	-1.0	-55.78	283.54	1.30	-54.48
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)=CN1C	REAL250004866168	0	40	-1.0	-60.17	331.45	2.92	-57.25
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)=CN1C	REAL250004866169	0	38	-1.0	-61.96	328.62	3.29	-58.67
CC1=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=CN1C	REAL250004866170	0	33	-1.0	-58.42	295.18	-0.20	-58.62
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866171	0	39	-1.0	-60.82	324.58	2.21	-58.61
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1)C(C)(C)C	REAL250004866172	0	40	-1.0	-61.57	332.01	2.72	-58.85
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=CN1C	REAL250004866173	0	35	-1.0	-61.15	301.71	2.37	-58.78
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)=CN1C	REAL250004866174	0	38	-1.0	-61.59	317.13	2.88	-58.71
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)OC=C1	REAL250004866175	0	34	-1.0	-61.45	309.74	1.52	-59.93
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)=CN1C	REAL250004866176	0	37	-1.0	-61.69	311.90	1.99	-59.70
CC1=NC(S(=O)(=O)[N-]C(=O)COCC(F)F)=CN1C	REAL250004866177	0	31	-1.0	-66.39	296.01	0.42	-65.97
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866178	0	34	-1.0	-60.94	304.60	1.91	-59.03
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)=CN1C	REAL250004866179	0	30	-1.0	-70.80	286.47	0.34	-70.46
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866180	0	31	-1.0	-62.66	287.82	0.73	-61.93
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866181	0	35	-1.0	-59.22	311.87	-0.70	-59.92
COC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)C1	REAL250004866182	0	35	-1.0	-60.04	308.55	0.03	-60.01
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)CF)=CN1C	REAL250004866183	0	30	-1.0	-53.84	274.76	0.54	-53.30
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)=CN1C	REAL250004866184	0	30	-1.0	-57.08	280.82	-3.63	-60.71
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866185	0	35	0.0	-53.60	312.73	2.80	-50.80
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866185	1	35	0.0	-53.60	312.73	2.80	-50.80
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=CN1C	REAL250004866186	0	33	-1.0	-60.45	294.61	-0.07	-60.52
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=CN1C	REAL250004866187	0	35	-1.0	-60.03	303.02	2.38	-57.65
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=CN1C	REAL250004866188	0	35	-1.0	-59.80	307.68	2.43	-57.37
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866189	0	34	-1.0	-62.02	310.41	0.65	-61.37
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866190	0	30	-1.0	-56.18	282.53	0.11	-56.07
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866191	0	33	-1.0	-56.65	304.04	0.84	-55.81
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)=CN1C	REAL250004866192	0	31	-1.0	-65.01	286.77	1.04	-63.97
CC1=NC(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)=CN1C	REAL250004866193	0	38	-1.0	-63.24	318.00	2.88	-60.36
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866194	0	37	-1.0	-62.99	316.73	1.22	-61.77
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)=CN1C	REAL250004866195	0	38	-1.0	-61.62	327.78	3.23	-58.39
CC1=NC(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)=CN1C	REAL250004866196	0	38	-1.0	-62.15	331.52	3.31	-58.84
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)=CN1C	REAL250004866197	0	38	-1.0	-62.74	322.07	2.81	-59.93
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866198	0	37	-1.0	-57.98	320.14	1.50	-56.48
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=CN1C	REAL250004866199	0	29	-1.0	-65.19	276.94	-0.84	-66.03
COCC=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866200	0	32	-1.0	-61.97	295.37	-0.59	-62.56
CC1=NC(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)=CN1C	REAL250004866201	0	29	-1.0	-54.88	289.61	0.57	-54.31
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866202	0	30	-1.0	-65.79	281.78	-0.04	-65.83
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)=CN1C	REAL250004866203	0	38	-1.0	-62.08	328.04	3.25	-58.83
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)=CN1C	REAL250004866204	0	29	-1.0	-62.95	279.74	-2.26	-65.21
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)O1	REAL250004866205	0	33	-1.0	-61.56	305.86	-1.65	-63.21
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=C1	REAL250004866206	0	31	-1.0	-63.60	290.38	0.73	-62.87
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)=CN1C	REAL250004866207	0	31	-1.0	-60.33	285.21	0.11	-60.22
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866208	0	39	-1.0	-58.64	324.45	3.09	-55.55
CC1=NC(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)=CN1C	REAL250004866209	0	36	-1.0	-63.11	324.90	3.53	-59.58
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)=CN1C	REAL250004866210	0	38	-1.0	-59.60	316.62	2.81	-56.79
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)=CN1C	REAL250004866211	0	38	-1.0	-59.43	332.94	3.57	-55.86
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866212	0	37	-1.0	-57.02	310.28	2.05	-54.97
CC1=NC(S(=O)(=O)[N-]C(=O)COC2CC2)=CN1C	REAL250004866213	0	32	-1.0	-61.84	293.37	0.89	-60.95
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)=CN1C	REAL250004866214	0	35	-1.0	-62.41	306.25	0.99	-61.42
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CC1	REAL250004866215	0	38	-1.0	-59.63	322.97	2.76	-56.87
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)=CN1C	REAL250004866216	0	38	-1.0	-61.77	318.08	2.96	-58.81
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=CN1C	REAL250004866217	0	35	-1.0	-61.15	303.11	2.75	-58.40
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)=CN1C	REAL250004866218	0	38	-1.0	-61.13	320.73	2.63	-58.50
C#CCSCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866219	0	30	-1.0	-60.82	298.73	1.61	-59.21
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=CN1C	REAL250004866220	0	29	-1.0	-70.10	277.53	-0.55	-70.65
CC1=NC(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)=CN1C	REAL250004866221	0	34	-1.0	-61.55	304.89	1.49	-60.06
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)=CN1C	REAL250004866222	0	30	-1.0	-58.17	283.42	0.15	-58.02
CC1=NC(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)=CN1C	REAL250004866223	0	32	-1.0	-56.17	299.37	-0.08	-56.25
CC1=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=CN1C	REAL250004866224	0	35	-1.0	-63.25	304.32	2.33	-60.92
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)=CN1C	REAL250004866225	0	38	-1.0	-59.94	320.51	2.94	-57.00
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)=CN1C	REAL250004866226	0	35	-1.0	-61.17	303.83	2.07	-59.10
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CC1	REAL250004866227	0	40	-1.0	-62.83	344.49	3.27	-59.56
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=NO1	REAL250004866228	0	33	-1.0	-66.29	304.60	0.94	-65.35
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=C1	REAL250004866229	0	33	-1.0	-59.54	305.37	0.93	-58.61
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866230	0	37	-1.0	-57.74	319.96	2.37	-55.37
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)=CN1C	REAL250004866231	0	28	-1.0	-57.45	274.92	0.17	-57.28
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)=CN1C	REAL250004866232	0	35	-1.0	-60.10	303.59	2.06	-58.04
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)=CN1C	REAL250004866233	0	33	-1.0	-71.13	304.48	-0.70	-71.83
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)=CN1C	REAL250004866234	0	32	-1.0	-50.50	294.73	-0.60	-51.10
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866235	0	34	-1.0	-60.09	308.03	-1.92	-62.01
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)=CN1C	REAL250004866236	0	36	-1.0	-60.96	310.63	0.60	-60.36
CC1=NC(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)=CN1C	REAL250004866237	0	40	-1.0	-58.97	341.56	3.24	-55.73
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)=CN1C	REAL250004866238	0	38	-1.0	-60.53	313.15	2.77	-57.76
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)=CN1C	REAL250004866239	0	36	-1.0	-61.53	308.99	0.66	-60.87
CC1=NC(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)=CN1C	REAL250004866240	0	37	-1.0	-58.95	317.89	2.46	-56.49
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC2F)=CN1C	REAL250004866241	0	31	-1.0	-58.97	281.79	1.14	-57.83
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866242	0	33	-1.0	-58.90	304.57	0.71	-58.19
COC1(CC(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CC1	REAL250004866243	0	35	-1.0	-60.96	308.56	0.04	-60.92
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=CN1C	REAL250004866244	0	31	-1.0	-62.84	287.14	1.35	-61.49
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=CN1C	REAL250004866245	0	33	-1.0	-54.29	293.85	1.04	-53.25
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)=CN1C	REAL250004866246	0	33	-1.0	-62.31	294.50	1.02	-61.29
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)=CN1C	REAL250004866247	0	34	-1.0	-61.76	302.95	1.92	-59.84
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866248	0	37	-1.0	-58.67	325.88	2.54	-56.13
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=CN1C	REAL250004866249	0	29	-1.0	-54.59	280.11	0.96	-53.63
CC1=NC(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])=CN1C	REAL250004866250	0	32	-1.0	-60.45	299.02	0.94	-59.51
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=CN1C	REAL250004866251	0	29	-1.0	-67.57	275.92	0.85	-66.72
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866252	0	34	-1.0	-58.49	304.34	1.75	-56.74
CCC(C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1)C(C)C	REAL250004866253	0	39	-1.0	-58.29	319.10	2.89	-55.40
CC(=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1)C(C)C	REAL250004866254	0	37	-1.0	-61.04	316.41	2.32	-58.72
CC1=NC(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)=CN1C	REAL250004866255	0	33	-1.0	-57.36	304.82	0.95	-56.41
CC1=NC(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)=CN1C	REAL250004866256	0	36	-1.0	-64.48	302.98	1.87	-62.61
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1)=C1CC1	REAL250004866257	0	32	-1.0	-62.74	293.32	2.08	-60.66
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)OC=N1	REAL250004866258	0	33	-1.0	-60.73	302.65	-1.90	-62.63
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)=CN1C	REAL250004866259	0	40	-1.0	-61.79	329.50	2.52	-59.27
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=CN1C	REAL250004866260	0	31	-1.0	-57.49	281.78	1.14	-56.35
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866261	0	30	-1.0	-56.94	276.39	0.57	-56.37
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)=CN1C	REAL250004866262	0	37	-1.0	-61.34	309.33	2.02	-59.32
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866263	0	35	-1.0	-68.92	313.20	1.39	-67.53
C#CC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CCCC1	REAL250004866264	0	36	-1.0	-62.01	316.62	2.56	-59.45
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)=CN1C	REAL250004866265	0	35	-1.0	-57.07	310.37	1.66	-55.41
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)=CN1C	REAL250004866266	0	34	-1.0	-59.81	308.71	0.26	-59.55
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)=CN1C	REAL250004866267	0	33	-1.0	-60.92	293.08	0.44	-60.48
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866268	0	35	-1.0	-63.80	311.10	2.97	-60.83
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=CN1C	REAL250004866269	0	31	-1.0	-59.68	286.10	-3.41	-63.09
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC2F)=CN1C	REAL250004866270	0	28	-1.0	-64.18	265.15	0.61	-63.57
CC1=NC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)=CN1C	REAL250004866271	0	29	-1.0	-59.45	278.76	-1.08	-60.53
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866272	0	37	-1.0	-58.86	322.10	2.53	-56.33
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)=CN1C	REAL250004866273	0	36	-1.0	-63.79	313.13	1.28	-62.51
CC1=NC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=CN1C	REAL250004866274	0	32	-1.0	-61.35	293.99	1.95	-59.40
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)=CN1C	REAL250004866275	0	34	-1.0	-57.87	307.98	2.12	-55.75
CC1=NC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)=CN1C	REAL250004866276	0	30	-1.0	-57.23	280.87	-3.64	-60.87
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)=CN1C	REAL250004866277	0	30	-1.0	-57.02	281.68	-3.60	-60.62
CCC(CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1)C1CC1	REAL250004866278	0	40	-1.0	-59.28	336.21	3.25	-56.03
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866279	0	35	-1.0	-62.42	309.79	2.66	-59.76
CC1=NC(S(=O)(=O)[N-]C(=O)CCOC2CC2)=CN1C	REAL250004866280	0	35	-1.0	-56.75	314.32	0.58	-56.17
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)=CN1C	REAL250004866281	0	33	-1.0	-57.56	306.51	-2.07	-59.63
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)=CN1C	REAL250004866282	0	34	-1.0	-56.71	300.94	1.69	-55.02
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)=CN1C	REAL250004866283	0	40	-1.0	-62.38	331.40	2.80	-59.58
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866284	0	34	-1.0	-60.96	311.50	1.65	-59.31
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)C1	REAL250004866285	0	40	-1.0	-60.87	332.67	2.78	-58.09
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)=CN1C	REAL250004866286	0	33	-1.0	-56.80	297.90	1.36	-55.44
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=CN1C	REAL250004866287	0	31	-1.0	-60.91	280.33	1.22	-59.69
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=N1	REAL250004866288	0	33	-1.0	-73.32	306.23	1.28	-72.04
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)=CN1C	REAL250004866289	0	36	-1.0	-58.13	315.09	1.85	-56.28
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866290	0	31	-1.0	-56.64	299.75	1.62	-55.02
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)=CN1C	REAL250004866291	0	40	-1.0	-60.01	335.06	3.11	-56.90
CC1=NC(S(=O)(=O)[N-]C(=O)CCCC2CCC2)=CN1C	REAL250004866292	0	40	-1.0	-58.92	339.66	3.39	-55.53
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866293	0	40	-1.0	-57.21	330.77	2.75	-54.46
CCC(CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1)OC	REAL250004866294	0	37	-1.0	-60.37	317.01	1.04	-59.33
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)=CN1C	REAL250004866295	0	36	-1.0	-54.39	316.33	1.12	-53.27
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)=CN1C	REAL250004866296	0	37	-1.0	-61.27	320.79	2.54	-58.73
CC1=NC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)=CN1C	REAL250004866297	0	36	-1.0	-58.55	315.49	0.20	-58.35
CC1=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=CN1C	REAL250004866298	0	33	-1.0	-64.05	292.75	-0.31	-64.36
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=CN1C	REAL250004866299	0	35	-1.0	-59.50	302.59	2.19	-57.31
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=CN1C	REAL250004866300	0	33	-1.0	-59.24	299.08	0.91	-58.33
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)=CN1C	REAL250004866301	0	40	-1.0	-60.73	336.97	3.01	-57.72
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)=CN1C	REAL250004866302	0	32	-1.0	-57.70	298.08	0.76	-56.94
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)=CN1C	REAL250004866303	0	34	-1.0	-52.21	305.89	1.15	-51.06
CC1=NC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)=CN1C	REAL250004866304	0	36	-1.0	-63.86	314.34	0.23	-63.63
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)=CN1C	REAL250004866305	0	34	-1.0	-57.32	302.65	1.74	-55.58
CCSCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866306	0	31	-1.0	-59.83	292.95	1.09	-58.74
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)=CN1C	REAL250004866307	0	35	-1.0	-63.45	306.62	1.18	-62.27
CC1=NC(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)=CN1C	REAL250004866308	0	36	-1.0	-64.96	308.75	0.26	-64.70
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)=CN1C	REAL250004866309	0	35	-1.0	-56.43	314.33	1.96	-54.47
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)=CN1C	REAL250004866310	0	38	-1.0	-59.92	320.30	2.95	-56.97
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)=CN1C	REAL250004866311	0	38	-1.0	-60.04	323.37	2.82	-57.22
CC1=NC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=CN1C	REAL250004866312	0	35	-1.0	-60.57	302.20	2.47	-58.10
CC1=NC(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)=CN1C	REAL250004866313	0	36	-1.0	-62.60	318.60	0.62	-61.98
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866314	0	35	-1.0	-61.44	318.27	2.57	-58.87
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=CN1C	REAL250004866315	0	35	-1.0	-59.62	304.47	2.28	-57.34
CC1=NC(S(=O)(=O)[N-]C(=O)CCCCCF)=CN1C	REAL250004866316	0	36	-1.0	-59.66	319.51	2.23	-57.43
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)=CN1C	REAL250004866317	0	31	-1.0	-58.18	287.53	-0.59	-58.77
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866318	0	32	-1.0	-59.22	299.30	-0.83	-60.05
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)=CN1C	REAL250004866319	0	33	-1.0	-59.91	303.69	-0.90	-60.81
CC1=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)=CN1C	REAL250004866320	0	32	-1.0	-63.37	294.01	1.84	-61.53
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)=CN1C	REAL250004866321	0	29	-1.0	-62.40	283.97	-0.48	-62.88
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)N=N1	REAL250004866322	0	32	-1.0	-60.81	300.74	-1.21	-62.02
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)=CN1C	REAL250004866323	0	38	-1.0	-59.77	322.21	3.16	-56.61
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCCOC2)=CN1C	REAL250004866324	0	33	-1.0	-60.88	293.12	-0.03	-60.91
C=CC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CCC1	REAL250004866325	0	35	-1.0	-62.48	303.55	2.34	-60.14
CC1=NC(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)=CN1C	REAL250004866326	0	36	-1.0	-59.41	308.33	0.18	-59.23
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)=CN1C	REAL250004866327	0	35	-1.0	-62.58	307.06	2.35	-60.23
CC1=NC(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)=CN1C	REAL250004866328	0	29	-1.0	-58.25	277.03	0.20	-58.05
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866329	0	31	-1.0	-61.10	281.38	-0.14	-61.24
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=CN1C	REAL250004866330	0	35	-1.0	-60.50	301.59	2.29	-58.21
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)=CN1C	REAL250004866331	0	33	-1.0	-67.49	303.40	0.92	-66.57
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=NN1C	REAL250004866332	0	34	-1.0	-71.29	309.25	0.29	-71.00
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN(C)C(C)=N3)C[C@@H]12	REAL250004866333	0	36	-1.0	-65.99	320.79	0.72	-65.27
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)=CN1C	REAL250004866334	0	38	-1.0	-59.83	328.71	3.22	-56.61
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=CN1C	REAL250004866335	0	28	-1.0	-59.04	270.44	0.74	-58.30
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=CN1C	REAL250004866336	0	28	-1.0	-59.05	270.44	0.75	-58.30
CC1=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)=CN1C	REAL250004866337	0	35	-1.0	-62.86	308.57	2.38	-60.48
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)=CN1C	REAL250004866338	0	31	-1.0	-63.88	286.80	1.11	-62.77
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)=CN1C	REAL250004866339	0	34	-1.0	-58.78	301.45	1.83	-56.95
CC1=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=CN1C	REAL250004866340	0	33	-1.0	-58.28	292.96	-0.46	-58.74
CC1=NC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=CN1C	REAL250004866341	0	34	-1.0	-61.79	300.68	1.89	-59.90
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)=CN1C	REAL250004866342	0	35	-1.0	-61.07	300.82	-0.30	-61.37
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)=CN1C	REAL250004866343	0	31	-1.0	-65.88	282.09	1.47	-64.41
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)=CN1C	REAL250004866344	0	31	-1.0	-52.09	298.30	0.31	-51.78
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)=CN1C	REAL250004866345	0	37	-1.0	-60.01	324.44	1.83	-58.18
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)=CN1C	REAL250004866346	0	36	-1.0	-61.29	314.93	1.50	-59.79
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)=CN1C	REAL250004866347	0	38	-1.0	-61.61	318.66	2.60	-59.01
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)=CN1C	REAL250004866348	0	38	-1.0	-62.97	321.89	3.07	-59.90
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)=CN1C	REAL250004866349	0	36	-1.0	-58.96	313.93	1.85	-57.11
CC1=NC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)=CN1C	REAL250004866350	0	30	-1.0	-64.10	283.45	1.62	-62.48
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866351	0	30	-1.0	-62.91	288.78	0.64	-62.27
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004866352	0	30	-1.0	-62.09	281.82	1.71	-60.38
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=CN1C	REAL250004866353	0	29	-1.0	-57.78	272.89	-3.88	-61.66
CC1=NC(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)=CN1C	REAL250004866354	0	36	-1.0	-62.33	306.17	2.69	-59.64
CC1=NC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=CN1C	REAL250004866355	0	35	-1.0	-61.40	310.43	2.47	-58.93
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)=CN1C	REAL250004866356	0	35	-1.0	-70.68	314.42	2.14	-68.54
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)O1	REAL250004866357	0	30	-1.0	-60.66	285.18	-2.50	-63.16
O=C([N-]S(=O)(=O)CC1=C(F)C=CC=C1Cl)C1CC1	REAL250004866358	0	28	-1.0	-53.95	277.55	3.35	-50.60
CC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL250004866359	0	24	-1.0	-51.70	246.74	1.77	-49.93
CC(C)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL250004866360	0	30	-1.0	-52.38	287.57	3.22	-49.16
CCCC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL250004866361	0	30	-1.0	-52.12	288.53	3.33	-48.79
CCC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL250004866362	0	27	-1.0	-51.82	267.03	2.56	-49.26
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004866363	0	26	-1.0	-49.12	266.67	1.27	-47.85
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=N1	REAL250004866364	0	33	-1.0	-56.34	303.20	1.69	-54.65
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004866365	0	32	-1.0	-48.89	300.96	3.07	-45.82
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004866366	0	33	-1.0	-50.35	281.76	0.54	-49.81
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866367	0	32	-1.0	-54.07	298.83	3.12	-50.95
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250004866368	0	33	-1.0	-53.90	303.04	2.91	-50.99
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004866369	0	30	-1.0	-52.10	288.04	3.14	-48.96
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004866370	0	32	-1.0	-50.87	297.34	3.33	-47.54
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004866371	0	38	-1.0	-50.59	309.41	3.63	-46.96
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C(C)S1	REAL250004866372	0	32	-1.0	-53.71	298.35	3.20	-50.51
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=C1	REAL250004866373	0	35	-1.0	-51.32	310.98	4.02	-47.30
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=C1F	REAL250004866374	0	32	-1.0	-51.03	292.86	3.50	-47.53
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=N1	REAL250004866375	0	32	-1.0	-48.86	294.30	-0.53	-49.39
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004866376	0	36	-1.0	-52.73	295.39	3.19	-49.54
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004866377	0	29	-1.0	-54.28	279.73	3.27	-51.01
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004866378	0	29	-1.0	-48.09	272.57	2.86	-45.23
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004866379	0	29	-1.0	-48.31	282.89	3.31	-45.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004866380	0	28	-1.0	-51.50	262.17	0.98	-50.52
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004866381	0	29	-1.0	-50.71	281.20	2.38	-48.33
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004866382	0	26	-1.0	-54.26	249.62	0.65	-53.61
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)SC=C1	REAL250004866383	0	29	-1.0	-52.09	274.26	2.40	-49.69
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)S1	REAL250004866384	0	29	-1.0	-53.05	279.20	2.51	-50.54
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004866385	0	29	-1.0	-51.66	283.93	3.27	-48.39
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004866386	0	30	-1.0	-53.60	281.12	2.08	-51.52
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=C1	REAL250004866387	0	33	-1.0	-52.73	295.58	2.11	-50.62
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004866388	0	29	-1.0	-58.47	271.75	2.83	-55.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004866389	0	29	-1.0	-55.77	268.60	2.68	-53.09
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004866390	0	35	-1.0	-51.15	312.31	4.08	-47.07
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004866391	0	35	-1.0	-52.19	293.09	2.83	-49.36
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866392	0	34	-1.0	-50.53	295.39	2.62	-47.91
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004866393	0	26	-1.0	-54.68	259.72	1.55	-53.13
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=CO1	REAL250004866394	0	29	-1.0	-52.90	268.52	1.52	-51.38
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004866395	0	33	-1.0	-51.29	283.91	2.94	-48.35
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004866396	0	26	-1.0	-53.64	248.91	0.69	-52.95
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866397	0	33	-1.0	-56.60	296.68	2.05	-54.55
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004866398	0	30	-1.0	-47.66	286.98	3.19	-44.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004866399	0	32	-1.0	-51.02	272.62	2.24	-48.78
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866400	0	32	-1.0	-53.83	283.22	3.42	-50.41
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866401	0	35	-1.0	-53.81	303.61	4.14	-49.67
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=CC(C)=C1	REAL250004866402	0	35	-1.0	-55.88	310.01	4.07	-51.81
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004866403	0	38	-1.0	-50.02	315.26	3.73	-46.29
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004866404	0	29	-1.0	-52.17	273.61	2.82	-49.35
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004866405	0	32	-1.0	-48.01	295.98	3.41	-44.60
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004866406	0	26	-1.0	-52.75	258.38	1.67	-51.08
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004866407	0	34	-1.0	-49.27	284.10	2.18	-47.09
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=NN1C	REAL250004866408	0	32	-1.0	-53.48	286.12	0.95	-52.53
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866409	0	35	-1.0	-47.76	313.21	1.13	-46.63
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004866410	0	31	-1.0	-58.61	284.64	1.47	-57.14
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=C1	REAL250004866411	0	35	-1.0	-53.82	309.06	4.24	-49.58
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C(C)=C1	REAL250004866412	0	35	-1.0	-53.90	304.63	4.11	-49.79
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004866413	0	32	-1.0	-55.27	296.39	3.30	-51.97
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866414	0	32	-1.0	-55.35	288.60	3.42	-51.93
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=C1C	REAL250004866415	0	35	-1.0	-55.44	304.55	4.00	-51.44
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004866416	0	41	-1.0	-49.69	331.75	4.31	-45.38
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866417	0	34	-1.0	-50.77	291.46	2.35	-48.42
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)S1	REAL250004866418	0	31	-1.0	-51.68	292.30	1.14	-50.54
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=N1	REAL250004866419	0	29	-1.0	-52.66	270.58	0.47	-52.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004866420	0	33	-1.0	-50.59	283.58	2.79	-47.80
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C(C)O1	REAL250004866421	0	32	-1.0	-53.39	288.82	2.32	-51.07
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866422	0	35	-1.0	-52.48	307.69	3.75	-48.73
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004866423	0	32	-1.0	-59.07	292.72	2.00	-57.07
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004866424	0	27	-1.0	-53.28	274.78	1.36	-51.92
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866425	0	30	-1.0	-53.98	270.24	2.63	-51.35
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866426	0	30	-1.0	-47.03	280.40	-2.61	-49.64
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866427	0	29	-1.0	-52.68	272.41	1.30	-51.38
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866428	0	32	-1.0	-48.68	297.10	2.41	-46.27
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250004866429	0	32	-1.0	-54.85	293.02	2.26	-52.59
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004866430	0	36	-1.0	-51.72	309.34	0.83	-50.89
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004866431	0	32	-1.0	-47.90	290.98	1.57	-46.33
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=NN1C	REAL250004866432	0	35	-1.0	-54.53	309.45	1.65	-52.88
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866433	0	32	-1.0	-48.05	291.71	0.36	-47.69
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004866434	0	36	-1.0	-52.85	308.88	1.38	-51.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004866435	0	31	-1.0	-50.59	273.66	-0.20	-50.79
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004866436	0	31	-1.0	-49.04	285.02	1.97	-47.07
COCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866437	0	32	-1.0	-52.14	286.07	0.13	-52.01
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866438	0	32	-1.0	-53.71	285.69	1.34	-52.37
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866439	0	35	-1.0	-52.08	307.92	1.09	-50.99
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866440	0	35	-1.0	-49.07	306.70	1.07	-48.00
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866441	0	33	-1.0	-56.93	301.14	0.28	-56.65
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866442	0	30	-1.0	-59.06	272.55	1.21	-57.85
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004866443	0	29	-1.0	-43.76	284.14	1.97	-41.79
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004866444	0	33	-1.0	-50.50	302.15	1.51	-48.99
CN1C=CC=C1S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004866445	0	33	-1.0	-52.48	295.81	2.28	-50.20
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=C1	REAL250004866446	0	32	-1.0	-55.83	289.99	3.36	-52.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004866447	0	35	-1.0	-50.53	292.76	2.99	-47.54
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1C	REAL250004866448	0	35	-1.0	-53.91	299.06	4.01	-49.90
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004866449	0	29	-1.0	-50.33	280.95	2.21	-48.12
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866450	0	40	-1.0	-50.53	328.42	4.39	-46.14
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866451	0	34	-1.0	-50.41	285.42	2.86	-47.55
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866452	0	37	-1.0	-50.37	316.89	3.40	-46.97
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866453	0	32	-1.0	-57.60	291.40	-1.38	-58.98
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004866454	0	33	-1.0	-55.06	284.64	1.48	-53.58
COCCSCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866455	0	33	-1.0	-50.16	309.10	0.69	-49.47
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866456	0	33	-1.0	-50.15	295.59	1.05	-49.10
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866457	0	30	-1.0	-45.28	272.58	1.45	-43.83
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866458	0	33	-1.0	-45.15	291.35	2.14	-43.01
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866459	0	32	-1.0	-49.36	290.14	-1.20	-50.56
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250004866460	0	29	-1.0	-55.90	272.88	1.40	-54.50
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866461	0	30	-1.0	-51.72	288.23	2.17	-49.55
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)OC=C1	REAL250004866462	0	29	-1.0	-54.27	266.48	1.37	-52.90
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C(C)O1	REAL250004866463	0	35	-1.0	-56.44	312.12	2.86	-53.58
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)N1C	REAL250004866464	0	33	-1.0	-54.57	290.41	3.14	-51.43
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250004866465	0	33	-1.0	-55.36	305.20	0.54	-54.82
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866466	0	32	-1.0	-50.37	288.61	3.54	-46.83
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004866467	0	33	-1.0	-48.89	300.15	1.14	-47.75
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C(C)N1C	REAL250004866468	0	36	-1.0	-60.81	311.59	3.24	-57.57
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004866469	0	32	-1.0	-49.31	290.70	2.31	-47.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004866470	0	32	-1.0	-49.11	301.20	3.24	-45.87
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866471	0	31	-1.0	-49.98	289.66	1.42	-48.56
CN1C=CC=C1S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004866472	0	36	-1.0	-52.68	309.08	2.75	-49.93
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866473	0	35	-1.0	-47.89	308.07	-0.27	-48.16
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004866474	0	32	-1.0	-49.26	290.94	1.37	-47.89
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866475	0	32	-1.0	-59.96	287.17	0.29	-59.67
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866476	0	32	-1.0	-52.04	293.70	2.24	-49.80
CCCCSCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866477	0	35	-1.0	-51.26	318.42	3.19	-48.07
CC1=CC(OCC(=O)[N-]S(=O)(=O)C2=CC=CN2C)=NO1	REAL250004866478	0	32	-1.0	-53.84	297.30	0.25	-53.59
CSCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866479	0	29	-1.0	-48.33	275.63	1.53	-46.80
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004866480	0	35	-1.0	-52.43	310.30	2.72	-49.71
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866481	0	34	-1.0	-51.43	308.06	2.04	-49.39
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866482	0	34	-1.0	-49.71	309.72	2.26	-47.45
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004866483	0	26	-1.0	-48.09	274.44	2.09	-46.00
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)S1	REAL250004866484	0	32	-1.0	-52.94	300.67	3.30	-49.64
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866485	0	33	-1.0	-60.35	294.53	3.32	-57.03
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866486	0	40	-1.0	-50.26	338.39	4.18	-46.08
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866487	0	35	-1.0	-48.11	310.54	0.90	-47.21
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866488	0	32	-1.0	-51.51	296.92	2.41	-49.10
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1CC1	REAL250004866489	0	33	-1.0	-52.55	286.43	3.12	-49.43
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=CC=N1	REAL250004866490	0	32	-1.0	-50.65	293.53	-0.50	-51.15
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004866491	0	28	-1.0	-46.77	278.20	1.44	-45.33
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004866492	0	31	-1.0	-62.29	289.71	-2.70	-64.99
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004866493	0	37	-1.0	-52.04	308.90	4.33	-47.71
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004866494	0	33	-1.0	-53.10	283.98	3.00	-50.10
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866495	0	32	-1.0	-49.36	288.07	1.47	-47.89
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=N1	REAL250004866496	0	35	-1.0	-52.08	313.79	1.94	-50.14
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004866497	0	31	-1.0	-49.63	294.74	1.30	-48.33
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866498	0	35	-1.0	-54.22	302.17	1.99	-52.23
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866499	0	38	-1.0	-53.94	327.30	2.82	-51.12
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866500	0	35	-1.0	-52.67	303.42	3.14	-49.53
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)S1	REAL250004866501	0	32	-1.0	-50.72	301.68	3.26	-47.46
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)SC=C1	REAL250004866502	0	32	-1.0	-52.97	295.78	3.09	-49.88
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004866503	0	28	-1.0	-65.72	272.43	-2.67	-68.39
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866504	0	36	-1.0	-52.76	315.01	3.02	-49.74
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1CC1	REAL250004866505	0	35	-1.0	-50.52	298.81	3.10	-47.42
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866506	0	41	-1.0	-50.78	319.83	3.88	-46.90
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866507	0	32	-1.0	-53.34	285.75	1.37	-51.97
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004866508	0	39	-1.0	-50.08	328.96	4.68	-45.40
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)S1	REAL250004866509	0	31	-1.0	-52.05	296.74	1.29	-50.76
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866510	0	33	-1.0	-52.61	299.78	2.00	-50.61
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C(=O)N1	REAL250004866511	0	32	-1.0	-68.82	290.37	0.63	-68.19
COCCOCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866512	0	36	-1.0	-50.75	320.05	-0.41	-51.16
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004866513	0	30	-1.0	-46.80	270.11	-2.05	-48.85
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866514	0	32	-1.0	-52.92	286.97	1.44	-51.48
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866515	0	38	-1.0	-53.50	328.69	2.91	-50.59
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866516	0	38	-1.0	-52.72	326.04	2.73	-49.99
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866517	0	35	-1.0	-50.11	307.57	0.91	-49.20
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866518	0	36	-1.0	-53.20	320.01	2.69	-50.51
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)S1	REAL250004866519	0	28	-1.0	-52.32	275.26	0.54	-51.78
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004866520	0	29	-1.0	-55.45	284.91	1.08	-54.37
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866521	0	32	-1.0	-53.52	280.51	1.05	-52.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004866522	0	29	-1.0	-48.15	265.10	0.95	-47.20
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004866523	0	29	-1.0	-48.62	275.14	2.45	-46.17
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=N1	REAL250004866524	0	32	-1.0	-52.75	291.37	1.18	-51.57
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866525	0	35	-1.0	-49.19	308.86	2.38	-46.81
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866526	0	35	-1.0	-51.55	310.98	4.01	-47.54
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866527	0	34	-1.0	-52.38	285.56	1.98	-50.40
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004866528	0	38	-1.0	-51.02	302.51	3.31	-47.71
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866529	0	32	-1.0	-52.52	283.71	0.91	-51.61
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004866530	0	36	-1.0	-49.30	295.56	0.93	-48.37
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004866531	0	41	-1.0	-50.27	330.25	4.24	-46.03
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866532	0	37	-1.0	-50.39	308.85	3.08	-47.31
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866533	0	40	-1.0	-50.49	326.00	3.59	-46.90
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866534	0	32	-1.0	-58.75	293.15	3.50	-55.25
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004866535	0	36	-1.0	-58.04	316.96	1.34	-56.70
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004866536	0	33	-1.0	-48.85	282.74	0.51	-48.34
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004866537	0	25	-1.0	-57.41	252.87	-0.43	-57.84
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004866538	0	39	-1.0	-51.65	314.42	3.92	-47.73
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866539	0	32	-1.0	-53.94	281.92	2.47	-51.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004866540	0	35	-1.0	-56.65	313.46	2.12	-54.53
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=CO1	REAL250004866541	0	28	-1.0	-55.06	263.00	-1.95	-57.01
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004866542	0	35	-1.0	-51.55	290.93	2.80	-48.75
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004866543	0	32	-1.0	-71.67	289.13	1.93	-69.74
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004866544	0	25	-1.0	-55.47	244.45	-2.84	-58.31
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866545	0	33	-1.0	-53.38	302.53	-1.99	-55.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004866546	0	36	-1.0	-50.96	305.45	3.56	-47.40
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004866547	0	40	-1.0	-50.89	329.13	3.52	-47.37
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CN1C)C(C)C	REAL250004866548	0	40	-1.0	-51.24	319.10	3.28	-47.96
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866549	0	32	-1.0	-48.89	284.28	0.05	-48.84
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866550	0	30	-1.0	-53.25	278.38	1.21	-52.04
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=CC=C1F	REAL250004866551	0	32	-1.0	-48.68	292.85	3.49	-45.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004866552	0	37	-1.0	-52.23	317.62	1.86	-50.37
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866553	0	32	-1.0	-55.20	291.09	0.98	-54.22
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=N1	REAL250004866554	0	32	-1.0	-53.26	293.12	1.30	-51.96
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=N1	REAL250004866555	0	31	-1.0	-45.67	288.18	-2.53	-48.20
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866556	0	35	-1.0	-52.81	308.47	2.22	-50.59
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC1	REAL250004866557	0	36	-1.0	-48.41	309.14	0.39	-48.02
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004866558	0	36	-1.0	-50.28	301.82	1.17	-49.11
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004866559	0	31	-1.0	-51.54	294.25	1.21	-50.33
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866560	0	32	-1.0	-48.91	294.04	2.09	-46.82
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004866561	0	33	-1.0	-52.87	294.62	3.89	-48.98
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004866562	0	38	-1.0	-51.42	312.58	3.51	-47.91
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004866563	0	32	-1.0	-49.59	282.68	2.70	-46.89
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=CO1	REAL250004866564	0	34	-1.0	-56.64	303.93	-0.61	-57.25
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866565	0	34	-1.0	-50.75	285.46	2.15	-48.60
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004866566	0	33	-1.0	-47.75	290.11	2.69	-45.06
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004866567	0	35	-1.0	-60.95	311.05	1.77	-59.18
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004866568	0	41	-1.0	-50.04	322.19	4.07	-45.97
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C(C)(C)C	REAL250004866569	0	37	-1.0	-50.01	297.37	2.52	-47.49
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866570	0	41	-1.0	-50.55	331.06	4.28	-46.27
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866571	0	32	-1.0	-54.54	277.35	0.83	-53.71
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004866572	0	34	-1.0	-47.80	282.19	0.72	-47.08
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866573	0	34	-1.0	-51.46	291.07	2.35	-49.11
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=NN1C	REAL250004866574	0	31	-1.0	-56.61	283.12	-0.54	-57.15
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1=CC=CS1	REAL250004866575	0	32	-1.0	-50.50	298.47	3.07	-47.43
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004866576	0	37	-1.0	-51.02	307.63	2.74	-48.28
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004866577	0	30	-1.0	-49.93	264.12	2.19	-47.74
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1=CSC=C1	REAL250004866578	0	32	-1.0	-49.74	296.55	2.93	-46.81
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=CO1	REAL250004866579	0	31	-1.0	-55.97	283.93	-1.23	-57.20
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004866580	0	39	-1.0	-51.77	326.67	4.26	-47.51
CSCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866581	0	35	-1.0	-49.77	318.63	3.07	-46.70
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004866582	0	33	-1.0	-49.72	283.93	0.42	-49.30
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004866583	0	38	-1.0	-52.91	307.41	3.27	-49.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004866584	0	41	-1.0	-51.50	312.09	3.83	-47.67
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1=CC=CO1	REAL250004866585	0	32	-1.0	-54.18	291.75	2.48	-51.70
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866586	0	32	-1.0	-50.85	293.99	3.53	-47.32
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004866587	0	32	-1.0	-51.55	278.83	2.35	-49.20
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866588	0	37	-1.0	-49.45	298.31	2.66	-46.79
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250004866589	0	35	-1.0	-54.94	312.28	3.38	-51.56
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004866590	0	41	-1.0	-49.68	337.67	4.54	-45.14
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866591	0	31	-1.0	-51.12	278.41	1.66	-49.46
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1CCCC1	REAL250004866592	0	38	-1.0	-50.51	310.23	3.57	-46.94
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C(F)=C1	REAL250004866593	0	32	-1.0	-58.23	293.14	3.51	-54.72
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004866594	0	32	-1.0	-52.90	282.52	2.32	-50.58
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866595	0	29	-1.0	-52.33	274.23	2.33	-50.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004866596	0	27	-1.0	-45.98	278.97	2.29	-43.69
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250004866597	0	32	-1.0	-55.23	288.40	2.19	-53.04
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004866598	0	35	-1.0	-49.87	299.29	3.21	-46.66
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866599	0	36	-1.0	-52.13	320.83	1.67	-50.46
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004866600	0	28	-1.0	-53.26	258.72	0.15	-53.11
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004866601	0	28	-1.0	-45.61	270.54	1.45	-44.16
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1CC1	REAL250004866602	0	32	-1.0	-49.44	279.03	2.53	-46.91
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004866603	0	41	-1.0	-50.87	320.68	4.03	-46.84
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1=CN(C)N=C1	REAL250004866604	0	35	-1.0	-54.65	310.29	1.71	-52.94
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004866605	0	32	-1.0	-50.76	291.71	2.10	-48.66
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866606	0	40	-1.0	-52.73	320.00	3.24	-49.49
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866607	0	31	-1.0	-56.89	278.05	1.57	-55.32
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC1	REAL250004866608	0	35	-1.0	-52.51	292.29	2.70	-49.81
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004866609	0	38	-1.0	-53.13	310.86	3.27	-49.86
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866610	0	32	-1.0	-48.73	286.42	0.33	-48.40
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004866611	0	36	-1.0	-51.04	305.01	1.14	-49.90
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004866612	0	27	-1.0	-48.98	278.30	2.10	-46.88
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004866613	0	32	-1.0	-52.05	274.82	2.19	-49.86
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866614	0	32	-1.0	-50.56	286.71	2.40	-48.16
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250004866615	0	35	-1.0	-50.05	313.64	3.09	-46.96
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004866616	0	32	-1.0	-55.42	295.23	-0.64	-56.06
CN1C=CC=C1S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004866617	0	34	-1.0	-54.74	298.57	0.20	-54.54
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004866618	0	36	-1.0	-53.03	304.35	3.61	-49.42
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004866619	0	29	-1.0	-45.51	269.52	1.82	-43.69
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004866620	0	35	-1.0	-53.38	303.96	3.10	-50.28
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866621	0	40	-1.0	-54.21	317.43	2.94	-51.27
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004866622	0	30	-1.0	-53.68	267.60	2.24	-51.44
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866623	0	30	-1.0	-60.65	277.72	2.19	-58.46
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004866624	0	30	-1.0	-53.66	268.73	2.36	-51.30
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004866625	0	36	-1.0	-53.13	302.65	2.34	-50.79
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004866626	0	33	-1.0	-54.84	285.67	0.44	-54.40
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)COC1	REAL250004866627	0	33	-1.0	-51.82	282.84	0.31	-51.51
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866628	0	35	-1.0	-51.50	302.06	0.77	-50.73
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866629	0	35	-1.0	-48.91	306.82	2.56	-46.35
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004866630	0	31	-1.0	-51.89	285.76	1.48	-50.41
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004866631	0	41	-1.0	-50.66	324.68	3.83	-46.83
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866632	0	35	-1.0	-53.02	300.72	4.22	-48.80
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004866633	0	33	-1.0	-51.56	289.93	-1.16	-52.72
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004866634	0	33	-1.0	-46.41	301.52	-0.21	-46.62
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866635	0	31	-1.0	-50.44	277.44	1.66	-48.78
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866636	0	35	-1.0	-51.49	293.75	3.00	-48.49
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004866637	0	33	-1.0	-52.05	286.37	3.12	-48.93
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866638	0	37	-1.0	-51.20	301.48	2.83	-48.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004866639	0	28	-1.0	-46.30	267.57	1.07	-45.23
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC1	REAL250004866640	0	38	-1.0	-53.15	313.99	3.45	-49.70
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CN1C)CC	REAL250004866641	0	35	-1.0	-52.60	300.67	3.09	-49.51
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866642	0	31	-1.0	-51.45	282.60	1.66	-49.79
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004866643	0	38	-1.0	-50.45	313.83	3.64	-46.81
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004866644	0	36	-1.0	-52.88	304.87	3.60	-49.28
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004866645	0	35	-1.0	-53.06	294.54	2.88	-50.18
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004866646	0	30	-1.0	-45.72	271.38	2.01	-43.71
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004866647	0	31	-1.0	-53.44	283.94	1.60	-51.84
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004866647	1	31	-1.0	-55.30	285.58	1.17	-54.13
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004866648	0	32	-1.0	-50.98	276.03	2.25	-48.73
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866649	0	32	-1.0	-55.95	291.14	2.08	-53.87
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866650	0	34	-1.0	-48.72	302.70	1.60	-47.12
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866651	0	36	-1.0	-50.59	311.93	3.94	-46.65
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866652	0	27	-1.0	-51.92	266.55	1.21	-50.71
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250004866653	0	36	-1.0	-54.02	306.82	2.60	-51.42
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCCC1	REAL250004866654	0	38	-1.0	-51.01	304.73	3.96	-47.05
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC1	REAL250004866655	0	41	-1.0	-51.05	323.49	4.16	-46.89
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1F	REAL250004866656	0	32	-1.0	-58.88	291.03	3.50	-55.38
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866657	0	34	-1.0	-57.41	297.03	2.23	-55.18
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004866658	0	36	-1.0	-49.65	307.72	4.39	-45.26
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004866659	0	32	-1.0	-51.74	276.66	2.37	-49.37
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=C1	REAL250004866660	0	31	-1.0	-57.68	284.48	1.49	-56.19
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250004866661	0	32	-1.0	-53.02	292.24	2.29	-50.73
CCCC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C(C)C	REAL250004866662	0	40	-1.0	-50.83	323.08	4.17	-46.66
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866663	0	36	-1.0	-54.85	311.80	4.09	-50.76
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866664	0	32	-1.0	-57.84	292.21	0.72	-57.12
CN(CC(=O)[N-]S(=O)(=O)C1=CC=CN1C)C(=O)C1CC1	REAL250004866665	0	36	-1.0	-59.06	317.15	2.00	-57.06
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866666	0	40	-1.0	-50.80	328.42	4.38	-46.42
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004866667	0	41	-1.0	-50.38	318.69	3.80	-46.58
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004866668	0	28	-1.0	-52.29	273.44	2.10	-50.19
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866669	0	35	-1.0	-49.41	302.93	0.70	-48.71
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004866670	0	29	-1.0	-52.85	271.69	1.40	-51.45
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866671	0	32	-1.0	-52.97	291.45	2.10	-50.87
COCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004866672	0	36	-1.0	-52.41	316.14	1.38	-51.03
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=N1	REAL250004866673	0	34	-1.0	-54.84	309.63	0.55	-54.29
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866674	0	32	-1.0	-47.88	289.62	3.50	-44.38
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866675	0	32	-1.0	-53.07	290.78	2.22	-50.85
CN1C=CC=C1S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004866676	0	36	-1.0	-54.02	306.69	2.52	-51.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004866677	0	33	-1.0	-53.84	283.81	1.74	-52.10
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC1	REAL250004866678	0	33	-1.0	-52.79	282.84	2.96	-49.83
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004866679	0	30	-1.0	-48.98	288.26	-2.51	-51.49
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866680	0	35	-1.0	-53.71	306.51	2.18	-51.53
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C(C)S1	REAL250004866681	0	31	-1.0	-57.54	293.12	1.09	-56.45
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004866682	0	32	-1.0	-52.25	278.04	2.28	-49.97
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)SC=N1	REAL250004866683	0	31	-1.0	-50.78	291.84	1.15	-49.63
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004866684	0	36	-1.0	-53.03	297.16	3.21	-49.82
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004866685	0	33	-1.0	-53.83	292.58	2.64	-51.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004866686	0	30	-1.0	-47.27	266.82	-0.51	-47.78
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866687	0	35	-1.0	-51.04	287.61	2.78	-48.26
COCCCOCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866688	0	36	-1.0	-54.41	320.64	0.51	-53.90
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004866689	0	28	-1.0	-54.37	278.88	1.31	-53.06
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC1=O	REAL250004866690	0	37	-1.0	-49.25	313.07	2.71	-46.54
CN1C=CC=C1S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004866691	0	35	-1.0	-53.94	299.78	1.77	-52.17
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866692	0	38	-1.0	-50.69	324.74	1.42	-49.27
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=CC(=O)N1	REAL250004866693	0	32	-1.0	-56.61	292.60	0.27	-56.34
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004866694	0	31	-1.0	-50.81	292.03	2.22	-48.59
CCCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CN1C)CCC	REAL250004866695	0	41	-1.0	-52.78	343.68	4.65	-48.13
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866696	0	37	-1.0	-48.77	304.58	2.45	-46.32
CSC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866697	0	35	-1.0	-52.07	313.37	2.84	-49.23
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866698	0	33	-1.0	-50.53	301.17	3.14	-47.39
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004866699	0	33	-1.0	-55.01	290.64	1.57	-53.44
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C(C)=N1	REAL250004866700	0	33	-1.0	-47.26	295.36	1.37	-45.89
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)OC=N1	REAL250004866701	0	28	-1.0	-50.99	261.27	-2.00	-52.99
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250004866702	0	31	-1.0	-52.36	284.28	-1.29	-53.65
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004866703	0	32	-1.0	-64.81	299.53	1.73	-63.08
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866704	0	35	-1.0	-53.83	310.20	1.79	-52.04
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004866705	0	25	-1.0	-44.71	262.73	1.46	-43.25
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004866706	0	34	-1.0	-50.01	305.80	2.37	-47.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004866707	0	41	-1.0	-51.77	325.72	3.79	-47.98
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866708	0	33	-1.0	-46.81	299.62	-1.66	-48.47
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)=C1CCCC1	REAL250004866709	0	36	-1.0	-53.94	302.37	3.75	-50.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004866710	0	34	-1.0	-48.91	305.84	2.37	-46.54
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004866711	0	34	-1.0	-52.60	304.13	2.41	-50.19
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866712	0	31	-1.0	-49.53	292.21	0.87	-48.66
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866713	0	40	-1.0	-51.77	317.74	3.27	-48.50
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCO1	REAL250004866714	0	36	-1.0	-50.72	303.97	1.24	-49.48
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004866715	0	35	-1.0	-50.68	293.14	2.89	-47.79
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004866716	0	29	-1.0	-48.57	273.59	1.40	-47.17
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004866717	0	27	-1.0	-45.80	256.08	0.82	-44.98
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866718	0	37	-1.0	-53.25	301.49	2.46	-50.79
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004866719	0	34	-1.0	-54.06	296.06	0.95	-53.11
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004866720	0	31	-1.0	-53.41	275.66	0.48	-52.93
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004866721	0	32	-1.0	-49.78	292.62	2.08	-47.70
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866722	0	33	-1.0	-52.97	301.50	3.31	-49.66
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004866723	0	33	-1.0	-48.02	283.14	0.13	-47.89
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004866724	0	33	-1.0	-50.86	282.17	2.85	-48.01
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004866725	0	35	-1.0	-50.23	296.02	-1.65	-51.88
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC1	REAL250004866726	0	33	-1.0	-50.67	283.94	0.49	-50.18
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004866727	0	30	-1.0	-54.89	287.06	-2.48	-57.37
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866728	0	29	-1.0	-48.69	269.56	-2.02	-50.71
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004866729	0	41	-1.0	-48.58	307.51	4.24	-44.34
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866730	0	28	-1.0	-46.33	269.28	0.92	-45.41
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=NN1C	REAL250004866731	0	35	-1.0	-61.04	311.39	1.67	-59.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004866732	0	35	-1.0	-50.23	296.25	-1.95	-52.18
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004866733	0	36	-1.0	-54.31	297.80	1.04	-53.27
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866734	0	36	-1.0	-52.09	322.67	3.92	-48.17
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004866735	0	41	-1.0	-51.64	326.38	3.86	-47.78
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004866736	0	38	-1.0	-50.87	312.77	3.44	-47.43
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=N1	REAL250004866737	0	35	-1.0	-53.75	315.97	1.99	-51.76
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866738	0	35	-1.0	-51.91	305.61	0.90	-51.01
C[C@H](C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1=CC=CC=C1	REAL250004866739	0	35	-1.0	-51.68	306.50	3.86	-47.82
C[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1=CC=CC=C1	REAL250004866740	0	35	-1.0	-51.30	305.47	3.90	-47.40
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866741	0	37	-1.0	-50.92	303.48	2.78	-48.14
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866742	0	38	-1.0	-52.16	328.20	1.84	-50.32
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004866743	0	33	-1.0	-51.15	292.90	0.76	-50.39
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC1	REAL250004866744	0	36	-1.0	-50.42	304.01	3.93	-46.49
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC1	REAL250004866745	0	36	-1.0	-53.42	302.77	1.28	-52.14
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866746	0	36	-1.0	-52.96	294.92	2.05	-50.91
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866747	0	30	-1.0	-52.12	279.68	2.36	-49.76
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004866748	0	34	-1.0	-52.60	304.13	2.41	-50.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004866749	0	32	-1.0	-49.38	279.54	2.42	-46.96
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004866750	0	33	-1.0	-50.33	299.12	2.21	-48.12
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866751	0	34	-1.0	-50.53	287.35	2.33	-48.20
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004866752	0	38	-1.0	-51.76	305.09	3.24	-48.52
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=N1	REAL250004866753	0	35	-1.0	-54.47	315.32	1.92	-52.55
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=N1	REAL250004866754	0	35	-1.0	-53.25	311.76	1.82	-51.43
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004866755	0	31	-1.0	-54.44	284.62	1.75	-52.69
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004866756	0	33	-1.0	-49.84	296.54	0.18	-49.66
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=CO1	REAL250004866757	0	29	-1.0	-53.60	270.81	1.51	-52.09
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004866758	0	29	-1.0	-57.48	268.64	-0.21	-57.69
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004866759	0	41	-1.0	-50.42	329.79	4.20	-46.22
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866760	0	38	-1.0	-52.68	309.79	3.35	-49.33
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=NN1C	REAL250004866761	0	33	-1.0	-57.99	293.71	-1.23	-59.22
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CO1	REAL250004866762	0	33	-1.0	-49.04	285.87	0.37	-48.67
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866763	0	31	-1.0	-48.63	273.38	1.69	-46.94
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866764	0	32	-1.0	-48.74	287.93	1.76	-46.98
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004866765	0	36	-1.0	-53.60	297.16	3.58	-50.02
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004866766	0	29	-1.0	-51.21	270.31	1.31	-49.90
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004866767	0	31	-1.0	-48.94	284.75	0.14	-48.80
COC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C(C)C	REAL250004866768	0	35	-1.0	-53.01	297.79	2.16	-50.85
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004866769	0	33	-1.0	-55.55	292.17	0.25	-55.30
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004866770	0	38	-1.0	-53.49	309.61	3.16	-50.33
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004866771	0	33	-1.0	-51.57	288.48	-1.50	-53.07
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004866772	0	35	-1.0	-48.65	311.23	1.68	-46.97
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004866773	0	32	-1.0	-49.83	280.04	2.26	-47.57
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=CO1	REAL250004866774	0	31	-1.0	-55.35	287.92	-1.33	-56.68
CCOC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=CO1	REAL250004866775	0	32	-1.0	-53.32	298.21	-2.86	-56.18
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004866776	0	36	-1.0	-51.93	301.72	3.53	-48.40
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866777	0	33	-1.0	-59.48	296.98	1.75	-57.73
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866778	0	38	-1.0	-50.05	312.24	3.64	-46.41
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1=CC=CC=C1	REAL250004866779	0	35	-1.0	-51.07	305.48	3.91	-47.16
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004866780	0	27	-1.0	-51.61	258.03	0.66	-50.95
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866781	0	34	-1.0	-58.54	305.12	2.16	-56.38
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004866782	0	32	-1.0	-49.63	280.45	2.24	-47.39
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004866783	0	29	-1.0	-49.10	261.74	1.73	-47.37
CCOCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004866784	0	36	-1.0	-55.14	312.49	2.54	-52.60
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250004866785	0	36	-1.0	-52.02	296.91	2.70	-49.32
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866786	0	41	-1.0	-50.58	319.74	3.95	-46.63
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866787	0	40	-1.0	-53.51	322.99	3.23	-50.28
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004866788	0	29	-1.0	-50.44	271.67	2.09	-48.35
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866789	0	37	-1.0	-51.42	312.56	3.13	-48.29
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004866790	0	28	-1.0	-44.00	260.12	-0.45	-44.45
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004866791	0	36	-1.0	-49.27	293.30	1.06	-48.21
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866792	0	35	-1.0	-53.89	293.45	1.56	-52.33
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004866793	0	25	-1.0	-52.58	252.61	-0.28	-52.86
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004866794	0	31	-1.0	-57.20	293.98	1.03	-56.17
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=C(C#N)O1	REAL250004866795	0	30	-1.0	-44.49	287.61	2.02	-42.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004866796	0	32	-1.0	-43.10	283.37	1.80	-41.30
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866797	0	35	-1.0	-55.26	295.88	1.48	-53.78
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004866798	0	32	-1.0	-46.35	285.41	2.46	-43.89
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CN1C)[NH+](C)C	REAL250004866799	0	40	0.0	-44.08	314.45	3.02	-41.06
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CN1C)N(C)C	REAL250004866799	1	39	-1.0	-48.45	311.30	0.77	-47.68
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=CO1	REAL250004866800	0	32	-1.0	-53.36	288.40	2.27	-51.09
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004866801	0	36	-1.0	-51.50	300.40	1.25	-50.25
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004866802	0	33	-1.0	-51.04	298.91	0.56	-50.48
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=CN1C	REAL250004866803	0	33	-1.0	-60.00	291.56	2.72	-57.28
CC1COCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866804	0	36	-1.0	-47.55	291.55	1.03	-46.52
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=NS1	REAL250004866805	0	28	-1.0	-55.59	274.13	0.90	-54.69
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=CO1	REAL250004866806	0	35	-1.0	-54.09	308.40	2.90	-51.19
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866807	0	34	-1.0	-51.25	304.08	2.41	-48.84
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004866808	0	28	-1.0	-46.10	279.03	1.38	-44.72
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004866809	0	32	-1.0	-55.72	297.90	-0.53	-56.25
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC1	REAL250004866810	0	33	-1.0	-49.80	297.73	2.76	-47.04
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250004866811	0	31	-1.0	-48.58	295.32	1.32	-47.26
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004866812	0	32	-1.0	-51.35	299.44	0.65	-50.70
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866813	0	37	-1.0	-47.56	311.46	2.55	-45.01
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004866814	0	28	-1.0	-49.69	265.06	1.33	-48.36
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866815	0	32	-1.0	-52.34	280.93	2.51	-49.83
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004866816	0	34	-1.0	-51.58	293.86	0.82	-50.76
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004866817	0	31	-1.0	-52.06	275.67	-0.09	-52.15
COC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1CC1	REAL250004866818	0	33	-1.0	-52.80	293.70	2.09	-50.71
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=CC=N1	REAL250004866819	0	31	-1.0	-50.02	282.95	1.62	-48.40
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004866820	0	31	-1.0	-47.68	280.95	1.68	-46.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004866821	0	30	-1.0	-51.13	288.96	0.58	-50.55
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCCC1	REAL250004866822	0	36	-1.0	-51.55	299.21	1.17	-50.38
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866823	0	34	-1.0	-58.75	308.26	3.57	-55.18
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866824	0	38	-1.0	-52.15	318.02	3.04	-49.11
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004866825	0	31	-1.0	-49.74	289.04	-2.48	-52.22
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004866826	0	33	-1.0	-50.10	284.09	0.50	-49.60
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004866827	0	26	-1.0	-51.68	263.58	1.27	-50.41
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004866828	0	30	-1.0	-51.07	284.02	2.31	-48.76
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866829	0	37	-1.0	-50.77	309.69	3.01	-47.76
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004866830	0	33	-1.0	-57.49	295.01	2.56	-54.93
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866831	0	36	-1.0	-50.72	300.08	1.19	-49.53
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004866832	0	33	-1.0	-51.84	293.87	0.72	-51.12
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004866833	0	35	-1.0	-51.24	291.26	2.58	-48.66
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=CS1	REAL250004866834	0	29	-1.0	-54.06	280.22	2.42	-51.64
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1C	REAL250004866835	0	32	-1.0	-54.53	287.83	2.04	-52.49
CN1C=CC=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004866836	0	26	-1.0	-51.04	255.22	0.03	-51.01
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC1	REAL250004866837	0	36	-1.0	-54.37	305.08	1.83	-52.54
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=CO1	REAL250004866838	0	34	-1.0	-54.82	309.42	-0.57	-55.39
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004866839	0	28	-1.0	-52.53	265.94	-1.21	-53.74
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866840	0	32	-1.0	-56.92	294.84	2.00	-54.92
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)OC=C1	REAL250004866841	0	35	-1.0	-56.20	308.41	2.67	-53.53
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866842	0	35	-1.0	-49.42	311.11	2.54	-46.88
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004866843	0	36	-1.0	-51.65	298.44	3.14	-48.51
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=CS1	REAL250004866844	0	29	-1.0	-52.59	275.30	2.38	-50.21
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004866845	0	34	-1.0	-50.93	306.81	0.35	-50.58
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004866846	0	36	-1.0	-50.21	301.17	3.68	-46.53
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004866847	0	33	-1.0	-47.55	299.58	2.20	-45.35
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866848	0	32	-1.0	-51.91	282.86	2.58	-49.33
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004866849	0	26	-1.0	-50.38	254.43	1.22	-49.16
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004866850	0	37	-1.0	-57.87	326.87	3.41	-54.46
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004866851	0	38	-1.0	-52.33	308.62	3.24	-49.09
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004866852	0	26	-1.0	-49.60	267.12	1.13	-48.47
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866853	0	38	-1.0	-51.64	320.78	3.93	-47.71
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004866854	0	36	-1.0	-54.39	313.28	-0.17	-54.56
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1C	REAL250004866855	0	41	-1.0	-50.91	321.72	3.79	-47.12
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866856	0	34	-1.0	-48.13	297.57	1.07	-47.06
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866857	0	37	-1.0	-50.77	312.96	3.12	-47.65
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866858	0	41	-1.0	-52.84	335.04	4.34	-48.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004866859	0	27	-1.0	-48.97	278.99	2.15	-46.82
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004866860	0	25	-1.0	-55.81	252.15	0.12	-55.69
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866861	0	38	-1.0	-52.47	308.85	3.42	-49.05
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866862	0	31	-1.0	-55.54	291.48	1.88	-53.66
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866863	0	32	-1.0	-52.84	281.92	2.37	-50.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004866864	0	34	-1.0	-50.52	298.25	1.08	-49.44
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004866865	0	33	-1.0	-63.20	293.86	1.30	-61.90
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866866	0	38	-1.0	-50.89	307.23	3.61	-47.28
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=C(C#N)N1	REAL250004866867	0	31	-1.0	-49.71	291.66	1.42	-48.29
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004866868	0	33	-1.0	-56.85	295.33	1.23	-55.62
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866869	0	32	-1.0	-51.25	280.09	1.89	-49.36
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004866870	0	34	-1.0	-57.89	294.37	2.11	-55.78
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004866871	0	30	-1.0	-51.87	286.03	2.42	-49.45
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004866872	0	35	-1.0	-54.65	312.76	1.88	-52.77
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=NN1C	REAL250004866873	0	35	-1.0	-53.20	308.82	1.59	-51.61
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004866874	0	33	-1.0	-51.66	292.74	3.44	-48.22
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004866875	0	31	-1.0	-52.92	287.76	-0.39	-53.31
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866876	0	34	-1.0	-57.93	306.56	-2.74	-60.67
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866877	0	35	-1.0	-52.08	300.49	2.59	-49.49
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866878	0	32	-1.0	-51.83	277.33	2.59	-49.24
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C(C)(F)F	REAL250004866879	0	31	-1.0	-56.30	279.00	1.73	-54.57
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866880	0	31	-1.0	-44.21	281.94	0.40	-43.81
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004866881	0	29	-1.0	-53.84	273.24	1.58	-52.26
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004866882	0	34	-1.0	-53.46	306.35	0.21	-53.25
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004866883	0	33	-1.0	-50.88	290.01	3.08	-47.80
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004866884	0	39	-1.0	-52.13	307.86	3.75	-48.38
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004866885	0	30	-1.0	-57.99	277.54	1.98	-56.01
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866886	0	29	-1.0	-52.38	278.99	2.39	-49.99
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866887	0	35	-1.0	-53.69	302.02	1.81	-51.88
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004866888	0	29	-1.0	-61.07	271.05	0.41	-60.66
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004866889	0	28	-1.0	-57.25	275.58	1.37	-55.88
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004866890	0	32	-1.0	-58.26	294.19	-0.44	-58.70
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004866891	0	26	-1.0	-56.10	262.45	1.77	-54.33
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866892	0	38	-1.0	-51.58	318.35	1.23	-50.35
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866893	0	35	-1.0	-51.29	303.34	3.40	-47.89
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004866894	0	25	-1.0	-50.86	253.34	-0.18	-51.04
COC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1CC1	REAL250004866895	0	36	-1.0	-49.33	300.65	2.20	-47.13
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C(C)O1	REAL250004866896	0	31	-1.0	-56.08	286.01	-1.26	-57.34
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004866897	0	35	-1.0	-49.23	303.16	3.52	-45.71
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004866898	0	33	-1.0	-54.29	299.92	1.38	-52.91
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004866899	0	31	-1.0	-48.95	295.73	1.38	-47.57
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=N1	REAL250004866900	0	34	-1.0	-55.09	306.91	0.31	-54.78
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004866901	0	38	-1.0	-49.21	307.83	3.42	-45.79
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004866902	0	36	-1.0	-57.76	309.04	1.72	-56.04
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250004866903	0	34	-1.0	-51.49	304.75	-0.48	-51.97
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004866904	0	32	-1.0	-53.39	293.87	-0.39	-53.78
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004866905	0	35	-1.0	-49.70	295.24	2.94	-46.76
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004866906	0	29	-1.0	-54.89	284.00	1.15	-53.74
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004866907	0	36	-1.0	-54.83	307.34	-0.01	-54.84
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004866908	0	33	-1.0	-48.41	291.51	2.62	-45.79
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004866909	0	31	-1.0	-57.91	284.84	-1.61	-59.52
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866910	0	32	-1.0	-49.80	278.80	2.58	-47.22
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=N1	REAL250004866911	0	28	-1.0	-56.16	266.52	-1.06	-57.22
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866912	0	31	-1.0	-49.85	296.38	1.39	-48.46
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004866913	0	32	-1.0	-48.99	294.40	2.32	-46.67
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004866914	0	29	-1.0	-52.03	265.29	2.30	-49.73
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=N1	REAL250004866915	0	34	-1.0	-52.53	307.38	2.09	-50.44
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866916	0	33	-1.0	-50.49	294.79	2.58	-47.91
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866917	0	38	-1.0	-54.10	319.23	1.05	-53.05
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004866918	0	30	-1.0	-49.36	271.09	-0.40	-49.76
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004866919	0	32	-1.0	-50.07	289.05	2.47	-47.60
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=CN1C	REAL250004866920	0	36	-1.0	-60.20	312.02	3.48	-56.72
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004866921	0	35	-1.0	-51.67	293.52	2.82	-48.85
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004866922	0	38	-1.0	-49.56	307.26	3.45	-46.11
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004866923	0	35	-1.0	-55.62	316.25	3.14	-52.48
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004866924	0	36	-1.0	-50.28	310.47	1.64	-48.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004866925	0	36	-1.0	-49.41	305.39	-0.33	-49.74
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004866926	0	37	-1.0	-50.32	306.65	1.59	-48.73
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004866927	0	39	-1.0	-52.19	315.49	4.20	-47.99
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004866928	0	39	-1.0	-53.24	317.87	3.95	-49.29
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004866929	0	36	-1.0	-54.41	305.19	3.51	-50.90
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=N1	REAL250004866930	0	30	-1.0	-55.77	278.69	0.40	-55.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004866931	0	34	-1.0	-55.32	286.74	0.83	-54.49
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866932	0	40	-1.0	-50.40	334.46	3.90	-46.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004866933	0	36	-1.0	-51.14	297.22	1.28	-49.86
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004866934	0	35	-1.0	-53.41	298.44	2.29	-51.12
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1CCC1	REAL250004866935	0	35	-1.0	-51.92	297.81	2.93	-48.99
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866936	0	34	-1.0	-49.10	295.96	3.06	-46.04
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866937	0	38	-1.0	-54.30	316.59	2.42	-51.88
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004866938	0	41	-1.0	-53.66	330.95	3.79	-49.87
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866939	0	32	-1.0	-61.67	289.50	1.09	-60.58
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004866940	0	28	-1.0	-46.29	277.91	1.51	-44.78
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866941	0	40	-1.0	-52.26	325.77	3.56	-48.70
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004866942	0	37	-1.0	-46.76	306.57	2.37	-44.39
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)N(C)N=C1	REAL250004866943	0	32	-1.0	-48.47	283.48	1.63	-46.84
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866944	0	38	-1.0	-49.85	315.69	1.39	-48.46
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004866945	0	35	-1.0	-55.07	297.86	2.85	-52.22
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004866946	0	34	-1.0	-58.29	304.28	2.30	-55.99
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=C1C	REAL250004866947	0	34	-1.0	-58.65	301.35	2.07	-56.58
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004866948	0	32	-1.0	-48.67	290.62	2.59	-46.08
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCCC1	REAL250004866949	0	39	-1.0	-50.86	319.41	4.61	-46.25
COC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=NN1C	REAL250004866950	0	33	-1.0	-54.72	302.83	-0.21	-54.93
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004866951	0	28	-1.0	-44.89	268.03	1.54	-43.35
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004866952	0	34	-1.0	-51.61	285.25	3.15	-48.46
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=CN1	REAL250004866953	0	36	-1.0	-59.52	314.68	2.61	-56.91
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866954	0	38	-1.0	-53.99	317.55	2.30	-51.69
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004866955	0	36	-1.0	-52.07	300.26	3.48	-48.59
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004866956	0	30	-1.0	-53.29	273.92	2.54	-50.75
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866957	0	32	-1.0	-50.22	287.35	3.52	-46.70
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004866958	0	29	-1.0	-49.59	269.66	2.04	-47.55
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004866959	0	36	-1.0	-48.01	309.36	0.81	-47.20
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CN1C)N1C=CC=N1	REAL250004866960	0	35	-1.0	-49.11	306.52	1.80	-47.31
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004866961	0	30	-1.0	-51.86	275.04	2.43	-49.43
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866962	0	38	-1.0	-49.66	300.37	3.36	-46.30
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004866963	0	35	-1.0	-50.39	297.08	3.03	-47.36
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004866964	0	29	-1.0	-47.00	279.71	2.35	-44.65
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004866965	0	29	-1.0	-55.17	263.44	1.97	-53.20
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866966	0	35	-1.0	-50.72	296.16	2.44	-48.28
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866967	0	32	-1.0	-50.29	297.33	-0.25	-50.54
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004866968	0	39	-1.0	-52.25	323.07	3.91	-48.34
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004866969	0	36	-1.0	-52.47	306.51	3.43	-49.04
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004866970	0	32	-1.0	-58.11	292.77	0.19	-57.92
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004866971	0	32	-1.0	-61.64	292.36	1.27	-60.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004866972	0	36	-1.0	-52.23	308.47	3.62	-48.61
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004866973	0	30	-1.0	-51.48	272.27	0.04	-51.44
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004866974	0	31	-1.0	-47.71	275.58	1.40	-46.31
COCC1(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004866975	0	36	-1.0	-50.76	313.37	1.44	-49.32
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004866976	0	32	-1.0	-59.73	291.60	1.12	-58.61
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004866977	0	32	-1.0	-53.59	278.37	2.59	-51.00
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=N1	REAL250004866978	0	32	-1.0	-55.04	300.93	0.34	-54.70
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004866979	0	41	-1.0	-51.66	338.45	4.34	-47.32
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250004866980	0	30	-1.0	-51.75	282.60	1.11	-50.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004866981	0	32	-1.0	-51.44	294.76	2.35	-49.09
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004866982	0	29	-1.0	-54.70	263.97	2.21	-52.49
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866983	0	33	-1.0	-53.24	295.63	2.99	-50.25
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004866984	0	38	-1.0	-52.01	313.97	3.44	-48.57
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=CN1	REAL250004866985	0	36	-1.0	-59.83	313.27	2.41	-57.42
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004866986	0	36	-1.0	-52.65	309.76	3.89	-48.76
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004866987	0	37	-1.0	-52.95	304.25	3.57	-49.38
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CN1C)N1C=CN=C1	REAL250004866988	0	35	-1.0	-45.44	306.11	3.34	-42.10
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004866989	0	35	-1.0	-59.99	313.13	1.98	-58.01
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004866990	0	31	-1.0	-49.32	276.32	0.40	-48.92
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004866991	0	39	-1.0	-53.09	322.62	4.36	-48.73
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004866992	0	37	-1.0	-52.71	307.05	2.75	-49.96
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004866993	0	37	-1.0	-52.82	305.87	2.01	-50.81
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CN1C)C(C)(C)C	REAL250004866994	0	38	-1.0	-53.31	314.92	3.26	-50.05
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=N1	REAL250004866995	0	32	-1.0	-58.55	299.20	0.47	-58.08
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004866996	0	33	-1.0	-51.73	282.84	2.96	-48.77
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1=CC=CO1	REAL250004866997	0	33	-1.0	-51.09	298.05	2.77	-48.32
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004866998	0	36	-1.0	-52.56	300.15	3.40	-49.16
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004866999	0	32	-1.0	-53.83	294.15	3.61	-50.22
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004867000	0	32	-1.0	-50.45	294.72	2.84	-47.61
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)OC=C1	REAL250004867001	0	32	-1.0	-52.68	290.87	2.12	-50.56
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004867002	0	33	-1.0	-57.34	294.99	2.15	-55.19
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867003	0	37	-1.0	-50.39	317.62	3.09	-47.30
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C(N)=N1	REAL250004867004	0	32	-1.0	-46.14	287.91	-0.11	-46.25
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867005	0	35	-1.0	-50.12	308.61	2.75	-47.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004867006	0	35	-1.0	-52.09	291.98	2.65	-49.44
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867007	0	36	-1.0	-54.29	298.87	2.65	-51.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004867008	0	32	-1.0	-55.50	296.40	0.46	-55.04
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004867009	0	32	-1.0	-48.80	291.98	2.53	-46.27
CN1C=CC=C1S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004867010	0	29	-1.0	-58.38	278.49	0.94	-57.44
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867011	0	32	-1.0	-52.80	287.07	2.45	-50.35
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004867012	0	39	-1.0	-51.36	320.54	3.76	-47.60
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004867013	0	28	-1.0	-61.30	267.59	0.94	-60.36
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867014	0	29	-1.0	-53.69	267.79	1.37	-52.32
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867015	0	33	-1.0	-51.44	294.34	-0.17	-51.61
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1=CC=CO1	REAL250004867016	0	35	-1.0	-49.09	308.39	2.85	-46.24
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867017	0	38	-1.0	-54.26	323.67	2.74	-51.52
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004867018	0	33	-1.0	-53.08	288.72	0.65	-52.43
CCOC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1CC1	REAL250004867019	0	36	-1.0	-54.88	313.20	2.91	-51.97
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004867020	0	30	-1.0	-53.05	289.76	2.94	-50.11
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004867021	0	33	-1.0	-53.05	300.21	2.00	-51.05
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004867022	0	28	-1.0	-55.85	274.45	0.44	-55.41
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004867023	0	28	-1.0	-49.68	263.29	-3.11	-52.79
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004867024	0	39	-1.0	-51.07	322.13	4.25	-46.82
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867025	0	35	-1.0	-48.98	309.43	2.52	-46.46
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867026	0	32	-1.0	-49.67	289.41	2.92	-46.75
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867026	1	33	0.0	-47.28	296.27	3.35	-43.93
CCOC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC1	REAL250004867027	0	36	-1.0	-51.80	305.92	1.52	-50.28
COC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1CCC1	REAL250004867028	0	36	-1.0	-52.79	304.97	2.72	-50.07
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004867029	0	31	-1.0	-50.80	274.71	0.57	-50.23
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004867030	0	33	-1.0	-50.60	282.97	3.02	-47.58
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004867031	0	39	-1.0	-50.80	323.10	4.22	-46.58
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004867032	0	33	-1.0	-51.98	288.23	2.99	-48.99
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=N1	REAL250004867033	0	34	-1.0	-55.48	306.73	0.66	-54.82
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867034	0	32	-1.0	-52.88	290.52	1.29	-51.59
CCOC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C(C)C	REAL250004867035	0	38	-1.0	-53.90	319.17	3.06	-50.84
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867036	0	35	-1.0	-47.17	299.77	0.16	-47.01
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867037	0	28	-1.0	-47.59	263.68	0.71	-46.88
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867038	0	31	-1.0	-47.89	285.16	1.44	-46.45
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004867039	0	33	-1.0	-51.83	301.92	2.97	-48.86
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867040	0	35	-1.0	-49.01	303.80	-0.57	-49.58
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004867041	0	29	-1.0	-51.90	267.85	1.65	-50.25
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004867042	0	31	-1.0	-47.82	279.93	-0.33	-48.15
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867043	0	34	-1.0	-48.62	305.03	2.02	-46.60
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)S1	REAL250004867044	0	32	-1.0	-53.61	297.12	3.14	-50.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004867045	0	36	-1.0	-53.85	299.14	3.46	-50.39
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004867046	0	32	-1.0	-54.89	284.51	2.70	-52.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004867047	0	37	-1.0	-52.53	308.07	1.37	-51.16
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867048	0	35	-1.0	-55.01	299.20	1.76	-53.25
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004867049	0	36	-1.0	-52.66	308.93	3.82	-48.84
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867050	0	36	-1.0	-64.66	309.15	1.12	-63.54
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004867051	0	33	-1.0	-48.99	287.80	0.44	-48.55
CC1C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1C1CC1	REAL250004867052	0	36	-1.0	-54.00	313.18	3.80	-50.20
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004867053	0	36	-1.0	-52.41	302.17	3.46	-48.95
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004867054	0	39	-1.0	-54.10	309.55	3.57	-50.53
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867055	0	35	-1.0	-49.22	302.62	2.03	-47.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004867056	0	27	-1.0	-55.41	257.04	-0.20	-55.61
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867057	0	32	-1.0	-64.16	290.54	1.44	-62.72
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C(C)O1	REAL250004867058	0	36	-1.0	-48.51	306.82	1.24	-47.27
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004867059	0	37	-1.0	-52.42	299.02	3.71	-48.71
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C(C)=N1	REAL250004867060	0	35	-1.0	-53.98	311.25	1.91	-52.07
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867061	0	30	-1.0	-53.82	277.84	-0.05	-53.87
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCNC1=O	REAL250004867062	0	36	-1.0	-51.66	300.47	-0.26	-51.92
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004867063	0	31	-1.0	-56.05	287.17	1.60	-54.45
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867064	0	31	-1.0	-45.04	283.80	1.63	-43.41
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004867065	0	27	-1.0	-45.69	269.72	1.21	-44.48
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867066	0	28	-1.0	-56.18	261.90	0.59	-55.59
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867067	0	36	-1.0	-53.21	309.14	3.86	-49.35
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1C	REAL250004867068	0	35	-1.0	-55.03	310.30	1.72	-53.31
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004867069	0	37	-1.0	-56.34	305.26	2.46	-53.88
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004867070	0	27	-1.0	-53.57	259.85	-1.63	-55.20
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004867071	0	32	-1.0	-52.85	297.56	0.11	-52.74
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250004867072	0	31	-1.0	-53.71	288.38	-1.13	-54.84
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004867073	0	36	-1.0	-65.33	308.60	2.40	-62.93
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867074	0	41	-1.0	-54.75	327.24	3.83	-50.92
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004867075	0	31	-1.0	-53.93	289.45	1.80	-52.13
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004867076	0	29	-1.0	-54.85	271.48	1.35	-53.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004867077	0	33	-1.0	-64.39	286.98	0.09	-64.30
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004867078	0	32	-1.0	-50.75	285.88	-1.81	-52.56
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)NC=N1	REAL250004867079	0	29	-1.0	-51.46	266.34	0.71	-50.75
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004867080	0	31	-1.0	-60.08	288.32	1.16	-58.92
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867081	0	37	-1.0	-50.58	306.92	3.61	-46.97
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004867082	0	34	-1.0	-53.60	303.99	4.15	-49.45
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004867083	0	36	-1.0	-50.46	297.75	3.40	-47.06
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1C	REAL250004867084	0	36	-1.0	-59.43	312.53	3.69	-55.74
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004867085	0	32	-1.0	-45.66	285.89	2.32	-43.34
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004867086	0	33	-1.0	-49.99	290.70	-1.13	-51.12
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004867087	0	30	-1.0	-52.86	289.61	2.80	-50.06
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004867088	0	36	-1.0	-50.34	314.18	4.16	-46.18
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867089	0	35	-1.0	-48.89	292.75	2.58	-46.31
CN1C=CC=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004867090	0	30	-1.0	-53.95	275.87	1.41	-52.54
CC1COC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004867091	0	33	-1.0	-53.89	286.50	1.60	-52.29
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004867092	0	37	-1.0	-49.67	313.46	2.25	-47.42
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004867093	0	36	-1.0	-50.43	302.49	0.99	-49.44
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004867094	0	36	-1.0	-49.89	303.08	3.39	-46.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004867095	0	39	-1.0	-51.59	311.52	3.68	-47.91
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004867096	0	33	-1.0	-49.83	296.48	2.60	-47.23
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867097	0	31	-1.0	-45.92	283.97	1.61	-44.31
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1CCCO1	REAL250004867098	0	36	-1.0	-52.48	297.88	2.24	-50.24
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004867099	0	36	-1.0	-51.73	298.73	3.64	-48.09
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004867100	0	33	-1.0	-52.46	284.21	3.37	-49.09
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867101	0	32	-1.0	-57.03	294.28	1.84	-55.19
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867102	0	37	-1.0	-51.34	311.99	1.89	-49.45
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004867103	0	36	-1.0	-61.84	309.98	-1.13	-62.97
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867104	0	36	-1.0	-52.48	301.84	3.24	-49.24
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867105	0	28	-1.0	-52.61	281.20	2.14	-50.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004867106	0	27	-1.0	-60.26	257.64	0.10	-60.16
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004867107	0	32	-1.0	-53.06	285.00	2.12	-50.94
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867108	0	33	-1.0	-60.01	302.54	-1.20	-61.21
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867109	0	36	-1.0	-57.81	310.38	1.88	-55.93
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004867110	0	33	-1.0	-50.12	297.83	1.46	-48.66
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004867111	0	28	-1.0	-50.12	265.91	0.67	-49.45
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004867112	0	30	-1.0	-47.16	279.48	0.56	-46.60
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004867113	0	33	-1.0	-54.35	285.50	2.94	-51.41
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004867114	0	33	-1.0	-61.04	303.02	3.33	-57.71
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004867115	0	36	-1.0	-50.07	300.62	3.58	-46.49
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004867116	0	39	-1.0	-52.15	307.16	3.78	-48.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004867117	0	33	-1.0	-51.85	284.96	2.67	-49.18
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004867118	0	38	-1.0	-53.83	325.46	3.88	-49.95
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)=NO1	REAL250004867119	0	31	-1.0	-58.62	287.13	1.46	-57.16
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004867120	0	31	-1.0	-52.06	287.86	1.45	-50.61
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867121	0	35	-1.0	-50.58	301.78	2.89	-47.69
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2=CC=CN2C)=NO1	REAL250004867122	0	34	-1.0	-51.55	306.86	2.31	-49.24
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867123	0	41	0.0	-40.26	315.83	3.09	-37.17
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867123	1	41	0.0	-40.20	315.71	3.08	-37.12
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867123	1	40	-1.0	-54.81	324.13	1.05	-53.76
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867124	0	36	-1.0	-49.41	308.35	1.15	-48.26
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=NC=N1	REAL250004867125	0	31	-1.0	-50.57	289.33	-0.86	-51.43
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004867126	0	31	-1.0	-55.21	291.55	-2.72	-57.93
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004867127	0	34	-1.0	-47.61	294.07	2.35	-45.26
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004867128	0	33	-1.0	-51.02	292.87	0.77	-50.25
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004867129	0	26	-1.0	-48.34	256.05	0.77	-47.57
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004867130	0	35	-1.0	-52.74	296.30	3.17	-49.57
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004867131	0	41	-1.0	-54.52	323.36	3.50	-51.02
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C(C)=C1	REAL250004867132	0	34	-1.0	-56.81	299.50	2.20	-54.61
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004867133	0	33	-1.0	-50.91	284.74	2.65	-48.26
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)COC1	REAL250004867134	0	36	-1.0	-52.35	296.25	0.69	-51.66
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=C1C	REAL250004867135	0	34	-1.0	-58.28	300.75	2.09	-56.19
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=N1	REAL250004867136	0	33	-1.0	-52.88	305.93	1.85	-51.03
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004867137	0	41	-1.0	-52.18	325.42	3.77	-48.41
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=N1	REAL250004867138	0	31	-1.0	-62.92	285.61	-0.10	-63.02
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004867139	0	34	-1.0	-47.72	306.88	2.36	-45.36
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004867140	0	41	-1.0	-51.38	331.55	4.04	-47.34
C[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CN1C)N1C=NN=N1	REAL250004867141	0	30	-1.0	-41.81	275.84	0.01	-41.80
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867142	0	32	-1.0	-52.12	290.51	-1.40	-53.52
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=C1F	REAL250004867143	0	31	-1.0	-55.79	289.81	1.42	-54.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004867144	0	34	-1.0	-51.83	291.59	1.21	-50.62
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004867145	0	38	-1.0	-49.90	322.70	3.83	-46.07
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004867146	0	39	-1.0	-53.96	321.02	4.26	-49.70
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867147	0	36	-1.0	-52.70	307.12	1.28	-51.42
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004867148	0	36	-1.0	-49.75	286.82	3.79	-45.96
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=CS1	REAL250004867149	0	31	-1.0	-56.94	295.31	1.06	-55.88
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004867150	0	39	-1.0	-51.09	306.04	3.87	-47.22
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004867151	0	39	-1.0	-49.30	314.50	4.09	-45.21
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004867152	0	34	-1.0	-53.41	291.49	1.20	-52.21
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004867153	0	39	-1.0	-55.15	320.26	3.85	-51.30
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004867154	0	32	-1.0	-52.62	294.38	2.10	-50.52
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004867155	0	33	-1.0	-56.42	304.38	3.00	-53.42
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004867156	0	35	-1.0	-49.37	298.00	3.09	-46.28
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004867157	0	29	-1.0	-55.27	262.06	1.69	-53.58
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004867158	0	37	-1.0	-53.71	303.65	4.02	-49.69
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867159	0	39	-1.0	-51.68	316.65	3.95	-47.73
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004867160	0	32	-1.0	-72.70	291.03	2.31	-70.39
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004867161	0	33	-1.0	-53.19	299.51	3.85	-49.34
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004867162	0	39	-1.0	-51.68	310.11	3.96	-47.72
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867163	0	31	-1.0	-49.66	285.36	1.37	-48.29
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004867164	0	33	-1.0	-53.41	291.46	2.07	-51.34
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004867165	0	39	-1.0	-50.22	317.15	4.23	-45.99
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004867166	0	28	-1.0	-48.28	274.94	0.88	-47.40
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004867167	0	29	-1.0	-51.35	267.04	2.00	-49.35
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004867168	0	37	-1.0	-56.02	318.15	2.11	-53.91
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004867169	0	31	-1.0	-46.38	276.33	1.58	-44.80
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004867170	0	36	-1.0	-54.90	304.03	-0.72	-55.62
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004867171	0	32	-1.0	-51.27	302.80	3.05	-48.22
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004867172	0	31	-1.0	-54.27	276.96	1.55	-52.72
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004867173	0	32	-1.0	-52.13	283.05	2.55	-49.58
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004867174	0	29	-1.0	-51.31	286.11	1.25	-50.06
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867175	0	35	-1.0	-50.70	308.32	3.06	-47.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004867176	0	27	-1.0	-46.16	261.07	1.57	-44.59
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867177	0	35	-1.0	-52.13	308.28	0.56	-51.57
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004867178	0	30	-1.0	-52.54	281.50	1.46	-51.08
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004867179	0	27	-1.0	-58.86	256.98	1.45	-57.41
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867180	0	32	-1.0	-50.38	286.82	2.28	-48.10
CCC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C(C)C	REAL250004867181	0	37	-1.0	-50.60	301.46	3.39	-47.21
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004867182	0	31	-1.0	-52.99	284.99	0.15	-52.84
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004867183	0	30	-1.0	-53.37	292.44	1.15	-52.22
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CN1C)C(C)C	REAL250004867184	0	35	-1.0	-52.91	298.46	2.84	-50.07
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004867185	0	31	-1.0	-48.72	285.95	1.55	-47.17
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004867186	0	34	-1.0	-54.70	283.08	2.51	-52.19
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=C(C)O1	REAL250004867187	0	35	-1.0	-53.91	310.33	3.10	-50.81
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C(C)O1	REAL250004867188	0	35	-1.0	-53.04	310.31	3.11	-49.93
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867189	0	33	-1.0	-46.83	290.45	0.44	-46.39
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)=C1CC1	REAL250004867190	0	30	-1.0	-54.08	274.42	2.69	-51.39
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)OC=N1	REAL250004867191	0	31	-1.0	-51.74	283.78	-1.31	-53.05
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=CS1	REAL250004867192	0	28	-1.0	-56.50	269.95	0.36	-56.14
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004867193	0	38	-1.0	-52.60	311.90	3.06	-49.54
CSC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C(C)C	REAL250004867194	0	35	-1.0	-53.32	306.41	2.65	-50.67
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004867195	0	29	-1.0	-46.75	261.46	1.77	-44.98
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=CC(C)=N1	REAL250004867196	0	34	-1.0	-52.26	306.94	2.12	-50.14
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004867197	0	35	-1.0	-52.04	289.26	2.67	-49.37
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867198	0	33	-1.0	-59.51	294.32	1.99	-57.52
C#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCCC1	REAL250004867199	0	34	-1.0	-52.83	297.75	3.16	-49.67
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004867200	0	33	-1.0	-47.62	290.29	2.32	-45.30
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004867201	0	32	-1.0	-47.67	292.14	0.95	-46.72
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004867202	0	39	-1.0	-53.52	312.17	3.68	-49.84
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004867203	0	37	-1.0	-51.57	299.45	1.36	-50.21
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867204	0	38	-1.0	-52.07	319.09	1.91	-50.16
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004867205	0	32	-1.0	-50.97	289.83	0.85	-50.12
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=CS1	REAL250004867206	0	31	-1.0	-56.53	290.41	1.16	-55.37
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCO1	REAL250004867207	0	31	-1.0	-51.71	274.22	1.04	-50.67
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004867208	0	35	-1.0	-61.15	313.86	2.02	-59.13
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867209	0	31	-1.0	-44.67	284.20	2.03	-42.64
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867210	0	33	-1.0	-54.77	292.22	3.56	-51.21
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004867211	0	29	-1.0	-51.58	268.59	-2.88	-54.46
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867212	0	33	-1.0	-50.55	292.43	-1.14	-51.69
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004867213	0	34	-1.0	-48.63	307.18	3.31	-45.32
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004867214	0	37	-1.0	-50.27	311.07	1.53	-48.74
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004867215	0	41	-1.0	-51.76	329.72	3.90	-47.86
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004867216	0	27	-1.0	-51.80	261.24	-0.56	-52.36
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004867217	0	39	-1.0	-51.92	317.05	3.99	-47.93
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867218	0	35	-1.0	-50.77	304.19	3.02	-47.75
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867219	0	32	-1.0	-56.69	288.82	1.57	-55.12
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867220	0	34	-1.0	-52.62	309.42	2.03	-50.59
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004867221	0	34	-1.0	-54.71	294.26	1.88	-52.83
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)S1	REAL250004867222	0	31	-1.0	-51.15	296.22	1.32	-49.83
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867223	0	40	-1.0	-51.03	322.95	3.59	-47.44
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004867224	0	30	-1.0	-50.98	285.52	2.75	-48.23
COCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)OC=C1	REAL250004867225	0	33	-1.0	-53.07	301.86	0.47	-52.60
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004867226	0	32	-1.0	-51.19	290.71	0.26	-50.93
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004867227	0	30	-1.0	-53.20	276.52	2.47	-50.73
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004867228	0	31	-1.0	-50.89	281.26	-2.31	-53.20
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004867229	0	35	-1.0	-52.33	312.28	1.42	-50.91
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004867230	0	29	-1.0	-52.39	276.50	0.39	-52.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004867231	0	32	-1.0	-49.40	286.62	2.44	-46.96
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004867232	0	32	-1.0	-48.47	289.44	2.73	-45.74
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004867233	0	28	-1.0	-48.64	262.00	-3.05	-51.69
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004867234	0	28	-1.0	-48.59	261.98	-3.04	-51.63
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1CC1	REAL250004867235	0	38	-1.0	-51.14	318.70	3.77	-47.37
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867236	0	33	-1.0	-53.72	290.86	3.27	-50.45
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004867237	0	34	-1.0	-50.05	302.03	-1.71	-51.76
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004867238	0	33	-1.0	-47.87	295.46	1.17	-46.70
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867239	0	33	-1.0	-51.37	299.99	-0.51	-51.88
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004867240	0	31	-1.0	-51.78	290.84	2.19	-49.59
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004867241	0	31	-1.0	-48.04	286.52	-1.43	-49.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004867242	0	37	-1.0	-51.10	312.98	1.72	-49.38
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004867243	0	32	-1.0	-51.86	280.56	2.30	-49.56
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004867244	0	38	-1.0	-52.36	312.93	3.38	-48.98
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C(C)=CO1	REAL250004867245	0	35	-1.0	-56.54	314.96	2.85	-53.69
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004867246	0	39	-1.0	-53.87	313.75	3.77	-50.10
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867247	0	32	-1.0	-53.09	293.98	2.18	-50.91
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004867248	0	34	-1.0	-53.71	294.56	0.33	-53.38
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004867249	0	38	-1.0	-51.11	312.77	3.42	-47.69
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CN1C)C(F)F	REAL250004867250	0	31	-1.0	-49.56	280.53	1.89	-47.67
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C(C)C=N1	REAL250004867251	0	34	-1.0	-49.48	299.14	2.29	-47.19
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=NC(C)=N1	REAL250004867252	0	33	-1.0	-53.16	301.55	1.21	-51.95
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=NS1	REAL250004867253	0	28	-1.0	-48.02	271.69	1.09	-46.93
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004867254	0	31	-1.0	-53.05	290.71	0.54	-52.51
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867255	0	32	-1.0	-52.68	298.33	0.96	-51.72
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004867256	0	30	-1.0	-68.03	291.76	1.00	-67.03
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004867257	0	37	-1.0	-52.87	312.16	1.60	-51.27
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004867258	0	31	-1.0	-63.56	286.33	1.91	-61.65
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004867259	0	30	-1.0	-47.53	286.31	1.53	-46.00
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867260	0	34	-1.0	-49.54	295.81	2.34	-47.20
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867261	0	29	-1.0	-48.72	282.23	2.15	-46.57
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867262	0	38	-1.0	-50.69	316.19	3.70	-46.99
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004867263	0	38	-1.0	-49.83	320.79	3.98	-45.85
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004867264	0	38	0.0	-44.81	305.87	2.82	-41.99
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004867264	1	38	0.0	-55.45	310.69	2.67	-52.78
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867265	0	35	-1.0	-45.92	307.25	3.47	-42.45
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867266	0	38	-1.0	-49.14	313.25	3.28	-45.86
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CN1C)OC	REAL250004867267	0	35	-1.0	-52.25	299.41	1.65	-50.60
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1CCC1	REAL250004867268	0	41	-1.0	-50.40	329.46	4.23	-46.17
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004867269	0	39	-1.0	-51.53	308.08	3.72	-47.81
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004867270	0	34	-1.0	-45.09	296.43	1.76	-43.33
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867271	0	35	-1.0	-51.69	300.90	3.18	-48.51
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)OC=N1	REAL250004867272	0	34	-1.0	-52.14	305.27	-0.53	-52.67
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250004867273	0	34	-1.0	-57.73	299.66	2.17	-55.56
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004867274	0	34	-1.0	-49.64	295.55	0.79	-48.85
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004867275	0	37	-1.0	-55.18	301.81	1.50	-53.68
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004867276	0	31	-1.0	-54.16	272.69	0.33	-53.83
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004867277	0	33	-1.0	-50.14	282.55	2.82	-47.32
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004867278	0	31	-1.0	-50.31	280.20	1.51	-48.80
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCCC1	REAL250004867279	0	37	-1.0	-52.85	314.03	4.40	-48.45
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004867280	0	32	-1.0	-44.63	289.96	3.67	-40.96
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867281	0	32	-1.0	-52.74	294.73	3.07	-49.67
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004867282	0	38	-1.0	-51.82	316.61	3.62	-48.20
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=NNC1=O	REAL250004867283	0	31	-1.0	-46.30	287.70	-1.20	-47.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004867284	0	30	-1.0	-48.86	279.21	1.36	-47.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004867285	0	32	-1.0	-44.45	288.35	1.69	-42.76
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004867286	0	33	-1.0	-53.19	299.51	3.85	-49.34
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004867287	0	34	-1.0	-54.05	295.47	0.83	-53.22
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004867288	0	37	-1.0	-52.51	312.42	2.41	-50.10
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004867289	0	32	-1.0	-50.40	281.54	2.33	-48.07
CCSCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867290	0	29	-1.0	-51.63	275.42	1.61	-50.02
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004867291	0	31	-1.0	-67.60	285.36	1.58	-66.02
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867292	0	41	-1.0	-50.28	338.33	4.71	-45.57
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250004867293	0	33	-1.0	-54.43	285.80	1.76	-52.67
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C2	REAL250004867294	0	37	-1.0	-49.13	311.79	1.76	-47.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004867295	0	35	-1.0	-50.00	296.61	1.21	-48.79
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004867296	0	31	-1.0	-55.75	294.45	3.95	-51.80
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004867297	0	37	-1.0	-49.55	300.29	1.35	-48.20
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004867298	0	34	-1.0	-55.88	289.85	0.87	-55.01
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004867299	0	37	-1.0	-51.53	312.62	1.32	-50.21
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004867300	0	33	-1.0	-50.13	295.01	3.10	-47.03
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004867301	0	33	-1.0	-47.57	295.45	2.56	-45.01
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004867303	0	36	-1.0	-51.66	302.78	3.46	-48.20
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004867304	0	36	-1.0	-50.63	304.49	3.42	-47.21
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CN1C)C(C)C	REAL250004867305	0	40	-1.0	-51.25	319.12	3.27	-47.98
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)SC=C1	REAL250004867306	0	32	-1.0	-51.71	300.32	2.96	-48.75
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004867307	0	33	-1.0	-52.50	284.70	2.98	-49.52
CCC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)N1C=NC=N1	REAL250004867308	0	34	-1.0	-45.41	299.01	3.44	-41.97
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCOC1	REAL250004867309	0	35	-1.0	-49.62	304.23	1.76	-47.86
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004867310	0	34	-1.0	-54.80	301.13	1.15	-53.65
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867311	0	33	-1.0	-53.27	300.75	3.10	-50.17
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867312	0	36	-1.0	-50.80	308.19	1.69	-49.11
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004867313	0	33	-1.0	-51.62	287.00	2.80	-48.82
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004867314	0	34	-1.0	-51.64	301.99	2.76	-48.88
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1C	REAL250004867315	0	34	-1.0	-57.01	304.93	0.33	-56.68
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004867316	0	29	-1.0	-50.38	270.02	-0.07	-50.45
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867317	0	30	-1.0	-51.77	279.52	-0.26	-52.03
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004867318	0	31	-1.0	-50.67	282.93	-0.29	-50.96
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004867319	0	30	-1.0	-55.58	276.50	2.36	-53.22
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004867320	0	27	-1.0	-53.90	265.06	0.12	-53.78
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)N=N1	REAL250004867321	0	30	-1.0	-51.60	280.85	-0.58	-52.18
CCN1N=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=C1C	REAL250004867322	0	35	-1.0	-61.64	311.17	1.79	-59.85
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004867323	0	36	-1.0	-51.64	304.46	3.67	-47.97
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867324	0	36	-1.0	-54.98	313.72	4.31	-50.67
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004867325	0	31	-1.0	-51.98	274.26	0.56	-51.42
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004867326	0	39	-1.0	-50.92	326.24	4.27	-46.65
CN1C=C(OCC(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=N1	REAL250004867327	0	33	-1.0	-53.38	302.26	1.07	-52.31
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC1	REAL250004867328	0	33	-1.0	-52.67	283.65	2.97	-49.70
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004867329	0	34	-1.0	-49.78	288.44	0.81	-48.97
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867330	0	41	-1.0	-52.15	327.64	3.99	-48.16
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CN3C)C[C@H]12	REAL250004867331	0	33	-1.0	-53.31	288.19	2.94	-50.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004867332	0	32	-1.0	-50.91	294.55	2.11	-48.80
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004867333	0	27	-1.0	-49.38	257.11	0.84	-48.54
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1CCOC1	REAL250004867334	0	36	-1.0	-51.00	302.84	1.01	-49.99
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004867335	0	33	-1.0	-51.08	281.54	2.94	-48.14
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004867336	0	31	-1.0	-57.61	283.50	1.56	-56.05
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867337	0	36	-1.0	-55.23	298.99	1.84	-53.39
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=NN1C	REAL250004867338	0	32	-1.0	-61.94	290.38	0.89	-61.05
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C2	REAL250004867339	0	37	-1.0	-51.83	320.06	3.96	-47.87
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004867340	0	39	-1.0	-51.07	311.98	3.98	-47.09
CCCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867341	0	38	-1.0	-51.84	329.42	1.89	-49.95
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CN3C)C[C@@H]12	REAL250004867342	0	34	-1.0	-58.10	303.28	1.24	-56.86
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004867343	0	33	-1.0	-57.17	297.30	2.79	-54.38
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004867344	0	36	-1.0	-50.41	295.78	2.16	-48.25
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004867345	0	33	-1.0	-61.18	291.09	2.45	-58.73
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004867346	0	36	-1.0	-51.72	311.20	3.74	-47.98
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004867347	0	35	-1.0	-51.71	310.75	1.48	-50.23
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867348	0	40	-1.0	-52.30	326.20	3.57	-48.73
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004867349	0	39	-1.0	-52.42	326.95	4.23	-48.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004867350	0	39	-1.0	-53.89	316.89	3.86	-50.03
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004867351	0	26	-1.0	-49.40	250.56	1.38	-48.02
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004867352	0	26	-1.0	-49.39	250.56	1.38	-48.01
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004867353	0	37	-1.0	-51.54	311.16	1.59	-49.95
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CN3C)C[C@@H]12	REAL250004867354	0	33	-1.0	-53.86	289.49	2.99	-50.87
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004867355	0	29	-1.0	-55.56	266.88	1.67	-53.89
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004867356	0	32	-1.0	-48.34	278.62	2.45	-45.89
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004867357	0	33	-1.0	-48.42	287.94	0.45	-47.97
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004867358	0	37	-1.0	-54.32	311.30	2.75	-51.57
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004867359	0	31	-1.0	-49.71	273.81	0.15	-49.56
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250004867360	0	31	-1.0	-54.10	286.82	-0.92	-55.02
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)[C@H]1C	REAL250004867361	0	32	-1.0	-50.66	272.80	2.27	-48.39
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004867362	0	32	-1.0	-51.28	294.92	2.62	-48.66
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867363	0	36	-1.0	-47.23	306.92	-0.62	-47.85
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867364	0	33	-1.0	-52.07	280.77	0.35	-51.72
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004867365	0	37	-1.0	-50.09	305.01	2.53	-47.56
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004867366	0	34	-1.0	-46.32	306.34	0.72	-45.60
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004867367	0	37	-1.0	-56.37	313.68	2.98	-53.39
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250004867368	0	41	-1.0	-50.67	322.74	3.96	-46.71
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004867369	0	33	-1.0	-56.80	294.87	4.12	-52.68
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004867370	0	29	-1.0	-56.15	262.22	2.12	-54.03
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004867371	0	29	-1.0	-43.77	278.44	0.88	-42.89
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004867372	0	37	-1.0	-50.28	307.11	1.51	-48.77
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004867373	0	35	-1.0	-52.08	306.90	2.36	-49.72
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004867374	0	34	-1.0	-51.56	295.04	2.14	-49.42
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004867375	0	39	-1.0	-52.58	324.58	4.31	-48.27
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004867376	0	36	-1.0	-51.80	298.77	3.24	-48.56
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004867377	0	36	-1.0	-53.19	301.18	3.66	-49.53
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004867378	0	34	-1.0	-50.62	296.41	2.38	-48.24
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=NO1	REAL250004867379	0	34	-1.0	-57.06	306.05	2.06	-55.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004867380	0	28	-1.0	-54.95	264.53	2.22	-52.73
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867381	0	36	-1.0	-48.22	307.97	-0.78	-49.00
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=CS1	REAL250004867382	0	32	-1.0	-52.51	295.73	3.20	-49.31
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004867383	0	38	0.0	-58.45	314.66	2.82	-55.63
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004867384	0	34	-1.0	-51.47	294.55	2.15	-49.32
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004867385	0	34	-1.0	-48.56	298.23	2.68	-45.88
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867386	0	28	-1.0	-54.69	271.26	1.17	-53.52
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250004867387	0	28	-1.0	-52.41	261.91	2.34	-50.07
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004867388	0	27	-1.0	-49.00	254.02	-3.28	-52.28
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004867389	0	36	-1.0	-47.18	308.13	-0.82	-48.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004867390	0	34	-1.0	-51.19	296.59	-0.49	-51.68
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004867391	0	26	-1.0	-49.62	268.35	1.20	-48.42
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004867392	0	34	-1.0	-52.92	286.10	3.34	-49.58
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004867393	0	33	-1.0	-52.17	291.56	3.06	-49.11
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=CN1C	REAL250004867394	0	33	-1.0	-61.36	295.55	2.73	-58.63
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004867395	0	41	0.0	-53.55	329.67	3.27	-50.28
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250004867395	1	41	0.0	-53.55	329.67	3.27	-50.28
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250004867396	0	28	-1.0	-52.53	267.67	-1.97	-54.50
CC(=O)[N-]S(=O)(=O)C1=CC=C(NC(=O)C(C)(C)C)C=C1	REAL250004867397	0	37	-1.0	-53.79	319.72	0.97	-52.82
O=C([N-]S(=O)(=O)CCC1=CC=C(Cl)C=C1)C1CC1	REAL250004867398	0	31	-1.0	-47.83	296.99	4.18	-43.65
CC(=O)[N-]S(=O)(=O)CCC1=CC=C(Cl)C=C1	REAL250004867399	0	27	-1.0	-45.65	266.16	2.61	-43.04
CC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(Cl)C=C1	REAL250004867400	0	33	-1.0	-46.41	307.02	4.06	-42.35
CCCC(=O)[N-]S(=O)(=O)CCC1=CC=C(Cl)C=C1	REAL250004867401	0	33	-1.0	-46.21	307.97	4.16	-42.05
CCC(=O)[N-]S(=O)(=O)CCC1=CC=C(Cl)C=C1	REAL250004867402	0	30	-1.0	-45.89	286.47	3.39	-42.50
O=C([N-]S(=O)(=O)CC1=CC=C2COCC2=C1)C1CC1	REAL250004867403	0	33	-1.0	-51.10	294.73	2.18	-48.92
CC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867404	0	38	-1.0	-50.05	322.44	2.72	-47.33
O=C([N-]S(=O)(=O)CC1=CC=C2COCC2=C1)C1CCC1	REAL250004867405	0	36	-1.0	-51.97	310.95	2.68	-49.29
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867406	0	36	-1.0	-53.29	318.79	1.61	-51.68
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867407	0	36	-1.0	-52.53	313.69	2.65	-49.88
CC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867408	0	36	-1.0	-52.58	316.11	2.85	-49.73
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867409	0	38	-1.0	-51.20	322.88	2.69	-48.51
CC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867410	0	29	-1.0	-49.99	263.92	0.60	-49.39
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867411	0	38	-1.0	-51.46	324.64	2.60	-48.86
CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867412	0	35	-1.0	-50.57	304.76	2.06	-48.51
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867413	0	38	-1.0	-50.50	327.21	2.94	-47.56
CCCC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867414	0	35	-1.0	-50.30	305.71	2.16	-48.14
O=C(CC1CC1)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867415	0	36	-1.0	-50.93	315.15	2.93	-48.00
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867416	0	36	-1.0	-53.55	317.16	1.37	-52.18
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867417	0	36	-1.0	-53.55	317.16	1.37	-52.18
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867418	0	36	-1.0	-50.18	318.52	2.72	-47.46
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867419	0	36	-1.0	-52.82	318.89	2.77	-50.05
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867420	0	36	-1.0	-54.05	314.64	2.77	-51.28
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=C3COCC3=C2)CC1	REAL250004867421	0	36	-1.0	-51.73	314.43	2.86	-48.87
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867422	0	36	-1.0	-51.71	316.11	2.85	-48.86
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867423	0	36	-1.0	-52.61	316.11	2.85	-49.76
CCC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867424	0	32	-1.0	-49.97	284.21	1.39	-48.58
O=C([N-]S(=O)(=O)CC1=CC=C2COCC2=C1)C1(F)CC1	REAL250004867425	0	33	-1.0	-49.89	301.39	2.23	-47.66
O=C([N-]S(=O)(=O)CC1=CC=C2COCC2=C1)C1CC1F	REAL250004867426	0	33	-1.0	-56.07	300.94	2.24	-53.83
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867427	0	36	-1.0	-51.71	316.11	2.85	-48.86
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004867428	0	36	-1.0	-53.53	317.16	1.36	-52.17
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C2CC2)C(F)=C1	REAL250004867429	0	28	-1.0	-57.59	265.34	2.60	-54.99
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)CC(C)C)C(F)=C1	REAL250004867430	0	33	-1.0	-55.41	293.05	3.18	-52.23
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C2CCC2)C(F)=C1	REAL250004867431	0	31	-1.0	-57.31	281.54	3.10	-54.21
CCOCC(=O)[N-]S(=O)(=O)C1=C(F)C=C(C)C=C1F	REAL250004867432	0	31	-1.0	-58.12	289.40	2.16	-55.96
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(F)C=C(C)C=C1F	REAL250004867433	0	31	-1.0	-58.25	284.32	3.12	-55.13
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C2CC2C)C(F)=C1	REAL250004867434	0	31	-1.0	-58.03	286.70	3.27	-54.76
CSCC(=O)[N-]S(=O)(=O)C1=C(F)C=C(C)C=C1F	REAL250004867435	0	28	-1.0	-56.61	277.89	2.24	-54.37
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(F)C=C(C)C=C1F	REAL250004867436	0	33	-1.0	-56.40	293.49	3.11	-53.29
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C(F)=C1	REAL250004867437	0	33	-1.0	-56.75	295.26	3.01	-53.74
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C(C)C)C(F)=C1	REAL250004867438	0	30	-1.0	-55.81	275.37	2.48	-53.33
CCCCC(=O)[N-]S(=O)(=O)C1=C(F)C=C(C)C=C1F	REAL250004867439	0	33	-1.0	-55.79	297.82	3.36	-52.43
CCCC(=O)[N-]S(=O)(=O)C1=C(F)C=C(C)C=C1F	REAL250004867440	0	30	-1.0	-55.45	276.32	2.58	-52.87
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)CC2CC2)C(F)=C1	REAL250004867441	0	31	-1.0	-56.13	285.75	3.35	-52.78
COC(C)C(=O)[N-]S(=O)(=O)C1=C(F)C=C(C)C=C1F	REAL250004867442	0	31	-1.0	-58.18	287.53	1.94	-56.24
COC(C)C(=O)[N-]S(=O)(=O)C1=C(F)C=C(C)C=C1F	REAL250004867443	0	31	-1.0	-58.18	287.53	1.94	-56.24
C=CCCC(=O)[N-]S(=O)(=O)C1=C(F)C=C(C)C=C1F	REAL250004867444	0	31	-1.0	-55.37	289.13	3.14	-52.23
CCC=CC(=O)[N-]S(=O)(=O)C1=C(F)C=C(C)C=C1F	REAL250004867445	0	31	-1.0	-58.33	289.50	3.18	-55.15
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(F)C=C(C)C=C1F	REAL250004867446	0	31	-1.0	-59.35	285.26	3.18	-56.17
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C(F)=C1	REAL250004867447	0	31	-1.0	-58.02	285.04	3.27	-54.75
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(F)=C1	REAL250004867448	0	31	-1.0	-57.99	286.74	3.27	-54.72
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C(F)=C1	REAL250004867449	0	31	-1.0	-58.01	286.71	3.27	-54.74
CCC(=O)[N-]S(=O)(=O)C1=C(F)C=C(C)C=C1F	REAL250004867450	0	27	-1.0	-55.40	254.82	1.81	-53.59
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C(F)=C1	REAL250004867451	0	28	-1.0	-55.90	271.99	2.65	-53.25
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C(C)CF)C(F)=C1	REAL250004867452	0	30	-1.0	-50.79	281.36	2.59	-48.20
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(F)C=C(C)C=C1F	REAL250004867453	0	30	-1.0	-54.38	282.79	2.62	-51.76
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)C2CC2F)C(F)=C1	REAL250004867454	0	28	-1.0	-52.81	272.14	2.69	-50.12
CC1=CC(F)=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(F)=C1	REAL250004867455	0	31	-1.0	-57.99	286.74	3.27	-54.72
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(F)C=C(C)C=C1F	REAL250004867456	0	31	-1.0	-58.24	287.76	1.90	-56.34
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(F)C=C(C)C=C1F	REAL250004867457	0	30	-1.0	-59.12	288.19	3.76	-55.36
COC(=O)CC1=CC=C(S(=O)(=O)[N-]C(C)=O)C=C1F	REAL250004867458	0	30	-1.0	-52.18	287.03	1.53	-50.65
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004867459	0	41	-1.0	-49.50	324.55	0.57	-48.93
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004867460	0	36	-1.0	-50.20	303.93	1.08	-49.12
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004867461	0	34	-1.0	-52.57	291.38	0.74	-51.83
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004867462	0	37	-1.0	-53.63	308.97	2.85	-50.78
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004867463	0	39	-1.0	-47.61	309.56	1.77	-45.84
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004867464	0	43	-1.0	-49.77	333.50	3.00	-46.77
CCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867465	0	42	-1.0	-48.06	335.82	2.78	-45.28
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004867466	0	34	-1.0	-52.42	300.13	1.71	-50.71
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004867467	0	37	-1.0	-51.82	309.71	1.50	-50.32
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004867468	0	41	-1.0	-50.20	326.69	2.95	-47.25
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004867469	0	34	-1.0	-53.46	291.70	0.74	-52.72
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004867470	0	37	-1.0	-49.89	297.51	1.72	-48.17
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004867471	0	40	-1.0	-49.64	314.39	2.31	-47.33
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004867472	0	40	-1.0	-52.27	325.02	3.46	-48.81
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004867473	0	34	-1.0	-51.59	300.15	1.77	-49.82
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004867474	0	42	-1.0	-46.27	324.52	2.23	-44.04
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004867475	0	40	-1.0	-54.34	330.37	3.51	-50.83
CCOCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867476	0	37	-1.0	-50.95	305.90	0.67	-50.28
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004867477	0	37	-1.0	-50.17	300.66	1.71	-48.46
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004867478	0	42	-1.0	-48.21	331.89	2.51	-45.70
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004867479	0	37	-1.0	-51.88	313.37	0.54	-51.34
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004867480	0	41	-1.0	-49.15	325.35	2.88	-46.27
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004867481	0	35	-1.0	-51.40	315.20	1.51	-49.89
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004867482	0	38	-1.0	-54.31	313.04	2.70	-51.61
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004867483	0	38	-1.0	-44.53	320.83	-2.46	-46.99
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004867484	0	37	-1.0	-50.43	312.94	1.45	-48.98
CCSCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867485	0	40	-1.0	-46.08	337.53	2.57	-43.51
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004867486	0	39	-1.0	-50.27	316.45	-0.28	-50.55
COCCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867487	0	40	-1.0	-49.89	326.50	0.28	-49.61
CCOC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867488	0	40	-1.0	-51.70	326.12	1.37	-50.33
CCOCCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867489	0	43	-1.0	-49.78	348.35	1.25	-48.53
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004867490	0	43	-1.0	-46.60	347.13	1.23	-45.37
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004867491	0	38	-1.0	-58.17	314.31	1.29	-56.88
COCC(C)(C)CS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004867492	0	41	-1.0	-51.55	337.58	2.25	-49.30
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004867493	0	40	-1.0	-53.77	330.36	3.52	-50.25
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004867494	0	43	-1.0	-48.91	334.53	3.03	-45.88
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1C	REAL250004867495	0	37	-1.0	-50.22	303.23	1.90	-48.32
CCC(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867496	0	42	-1.0	-48.39	326.14	2.98	-45.41
CCCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867497	0	45	-1.0	-47.89	357.33	3.55	-44.34
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004867498	0	40	-1.0	-55.57	331.83	-1.22	-56.79
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004867499	0	41	-1.0	-54.19	327.43	1.45	-52.74
CCOC1CC1C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867500	0	41	-1.0	-48.09	337.42	1.13	-46.96
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004867501	0	40	-1.0	-46.68	330.26	-1.03	-47.71
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004867502	0	37	-1.0	-53.26	313.30	1.57	-51.69
C=CCSCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867503	0	38	-1.0	-49.48	328.66	2.33	-47.15
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004867504	0	37	-1.0	-52.85	309.27	1.40	-51.45
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004867505	0	40	-1.0	-56.80	328.92	0.52	-56.28
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004867506	0	40	-1.0	-49.73	334.13	2.39	-47.34
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CSC	REAL250004867507	0	34	-1.0	-49.17	294.39	0.88	-48.29
CCC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867508	0	39	-1.0	-48.81	310.00	1.74	-47.07
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCSC	REAL250004867509	0	37	-1.0	-45.90	316.06	1.69	-44.21
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004867510	0	39	-1.0	-49.05	311.76	1.64	-47.41
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C	REAL250004867511	0	36	-1.0	-48.20	291.87	1.11	-47.09
CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867512	0	39	-1.0	-48.07	314.32	1.99	-46.08
CCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867513	0	36	-1.0	-47.97	292.83	1.20	-46.77
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004867514	0	37	-1.0	-48.56	302.27	1.97	-46.59
CCCSCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867515	0	40	-1.0	-49.21	337.35	2.57	-46.64
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004867516	0	41	-1.0	-50.12	328.92	3.15	-46.97
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004867517	0	41	-1.0	-51.99	326.76	3.03	-48.96
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004867518	0	37	-1.0	-51.26	304.27	0.41	-50.85
CCOC(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867519	0	43	-1.0	-50.78	347.15	2.23	-48.55
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867520	0	43	-1.0	-49.64	344.00	3.24	-46.40
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004867521	0	37	-1.0	-51.26	304.27	0.41	-50.85
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004867522	0	43	-1.0	-47.80	339.22	3.22	-44.58
COCC(C)(C)CS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004867523	0	40	-1.0	-51.34	326.18	1.40	-49.94
C=CCCOCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867524	0	41	-1.0	-50.58	340.21	2.03	-48.55
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004867525	0	38	-1.0	-45.04	311.87	-1.98	-47.02
CCCOCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867526	0	40	-1.0	-50.91	327.40	1.47	-49.44
COCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867527	0	43	-1.0	-47.50	347.99	1.07	-46.43
CCC(OC)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867528	0	40	-1.0	-50.09	325.61	1.23	-48.86
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004867529	0	37	-1.0	-48.46	307.89	1.00	-47.46
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867530	0	42	-1.0	-50.00	325.98	2.14	-47.86
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004867531	0	40	-1.0	-49.90	324.14	0.99	-48.91
CCCC(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867532	0	45	-1.0	-47.72	349.28	3.20	-44.52
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004867533	0	41	-1.0	-47.35	324.51	0.61	-46.74
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004867534	0	33	-1.0	-54.90	294.67	-0.34	-55.24
CCC=C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867535	0	40	-1.0	-51.59	322.34	2.64	-48.95
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004867536	0	36	-1.0	-53.27	304.20	-1.96	-55.23
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004867537	0	43	-1.0	-50.75	333.71	2.84	-47.91
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004867538	0	33	-1.0	-53.30	286.21	-2.73	-56.03
COCC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867539	0	40	-1.0	-46.41	324.71	0.21	-46.20
C=CCOCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867540	0	38	-1.0	-51.22	318.80	1.24	-49.98
CCCCOCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867541	0	43	-1.0	-50.75	348.90	2.25	-48.50
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004867542	0	40	-1.0	-46.42	334.47	2.24	-44.18
C=CCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867543	0	37	-1.0	-47.74	305.64	1.77	-45.97
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004867544	0	40	-1.0	-48.18	324.44	2.78	-45.40
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004867545	0	42	-1.0	-48.11	325.89	2.26	-45.85
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004867546	0	45	-1.0	-47.10	337.79	2.59	-44.51
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004867547	0	40	-1.0	-52.75	317.77	0.86	-51.89
CCCC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867548	0	42	-1.0	-49.04	331.50	2.49	-46.55
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004867549	0	45	-1.0	-48.50	348.05	2.90	-45.60
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004867550	0	38	-1.0	-49.04	306.86	2.21	-46.83
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004867551	0	41	-1.0	-48.11	325.55	0.48	-47.63
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004867552	0	40	-1.0	-48.86	319.23	2.51	-46.35
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867553	0	45	-1.0	-46.45	338.74	2.73	-43.72
CCC=CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867554	0	37	-1.0	-50.54	306.00	1.82	-48.72
CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)COC)CC1	REAL250004867555	0	40	-1.0	-51.32	324.39	2.42	-48.90
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004867556	0	43	-1.0	-48.51	341.06	3.29	-45.22
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004867557	0	36	-1.0	-50.69	299.08	0.30	-50.39
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004867558	0	40	-1.0	-48.36	321.83	2.56	-45.80
CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)COC)CCC1	REAL250004867559	0	43	-1.0	-51.56	335.07	2.74	-48.82
CCOCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867560	0	40	-1.0	-46.23	326.85	0.49	-45.74
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004867561	0	40	-1.0	-50.65	316.69	2.25	-48.40
C=CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867562	0	40	-1.0	-48.09	327.13	2.56	-45.53
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004867563	0	37	-1.0	-43.99	311.30	1.90	-42.09
CCCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)COC)CC1	REAL250004867564	0	43	-1.0	-51.80	345.73	3.19	-48.61
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004867565	0	38	-1.0	-52.31	309.38	2.34	-49.97
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004867566	0	38	-1.0	-57.98	318.13	2.38	-55.60
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004867567	0	38	-1.0	-51.97	310.50	2.43	-49.54
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004867568	0	41	-1.0	-51.64	326.05	0.61	-51.03
CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)COC)COC1	REAL250004867569	0	41	-1.0	-50.19	326.54	0.36	-49.83
COCC(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867570	0	43	-1.0	-48.99	342.50	0.89	-48.10
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867571	0	43	-1.0	-49.73	335.51	3.03	-46.70
CC=C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867572	0	37	-1.0	-51.72	301.76	1.82	-49.90
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004867573	0	41	-1.0	-50.87	329.16	3.15	-47.72
CCC(CC)CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867574	0	45	-1.0	-48.42	341.91	2.95	-45.47
CCC(=CC(=O)[N-]S(=O)(=O)CC(C)(C)COC)CC	REAL250004867575	0	43	-1.0	-49.45	341.09	3.17	-46.28
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004867576	0	43	-1.0	-51.97	337.19	2.80	-49.17
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004867577	0	38	-1.0	-44.88	316.11	2.03	-42.85
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004867578	0	40	-1.0	-49.84	319.06	2.38	-47.46
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004867579	0	37	-1.0	-50.35	301.54	1.92	-48.43
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CSC	REAL250004867580	0	35	-1.0	-49.39	306.98	1.36	-48.03
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004867581	0	40	-1.0	-49.44	318.46	2.38	-47.06
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004867582	0	43	-1.0	-47.05	343.36	0.85	-46.20
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004867583	0	37	-1.0	-50.41	312.09	1.57	-48.84
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004867584	0	40	-1.0	-50.08	331.89	2.23	-47.85
CCC(SC)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867585	0	40	-1.0	-47.06	334.57	2.19	-44.87
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004867586	0	41	-1.0	-52.94	325.57	1.72	-51.22
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004867587	0	41	-1.0	-52.38	327.60	3.03	-49.35
CCC(C)OCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867588	0	43	-1.0	-51.61	346.95	2.21	-49.40
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004867589	0	40	-1.0	-49.44	318.45	2.39	-47.05
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004867590	0	38	-1.0	-51.53	308.30	-0.44	-51.97
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004867591	0	43	-1.0	-50.55	335.13	2.93	-47.62
COCC(C)(C)CS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004867592	0	43	-1.0	-51.91	340.20	1.80	-50.11
C#CCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867593	0	41	-1.0	-47.93	341.60	3.29	-44.64
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004867594	0	41	-1.0	-53.34	332.39	1.68	-51.66
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004867595	0	36	-1.0	-49.65	304.05	-1.98	-51.63
C#CCOCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867596	0	39	-1.0	-46.91	332.64	1.03	-45.88
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004867597	0	43	-1.0	-49.80	336.02	2.95	-46.85
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004867598	0	35	-1.0	-45.41	298.87	0.87	-44.54
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867599	0	45	-1.0	-50.75	341.92	2.61	-48.14
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004867600	0	39	-1.0	-51.14	316.03	0.63	-50.51
CC#CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867601	0	41	-1.0	-50.61	341.93	3.47	-47.14
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004867602	0	41	-1.0	-46.91	324.91	0.23	-46.68
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004867603	0	41	-1.0	-49.67	324.99	2.88	-46.79
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004867604	0	41	-1.0	-49.16	325.93	0.68	-48.48
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004867605	0	37	-1.0	-45.97	309.98	-1.86	-47.83
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004867606	0	43	-1.0	-49.36	346.04	1.05	-48.31
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867607	0	45	-1.0	-48.64	344.07	2.91	-45.73
C#CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867608	0	38	-1.0	-49.66	320.10	2.51	-47.15
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004867609	0	40	-1.0	-48.10	322.26	2.45	-45.65
CCC(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867610	0	42	-1.0	-47.75	327.79	2.45	-45.30
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004867611	0	37	-1.0	-50.22	303.23	1.90	-48.32
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004867612	0	37	-1.0	-53.67	313.61	1.57	-52.10
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004867613	0	37	-1.0	-56.01	310.42	-0.12	-56.13
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004867614	0	41	-1.0	-46.25	326.70	0.56	-45.69
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004867615	0	39	-1.0	-46.21	313.80	1.80	-44.41
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004867616	0	37	-1.0	-49.67	312.08	1.39	-48.28
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004867617	0	43	-1.0	-50.14	340.64	2.40	-47.74
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004867618	0	40	-1.0	-48.34	321.30	2.36	-45.98
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004867619	0	37	-1.0	-50.25	303.23	1.91	-48.34
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004867620	0	41	-1.0	-57.56	337.52	1.91	-55.65
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004867621	0	35	-1.0	-49.78	299.80	0.74	-49.04
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004867622	0	40	-1.0	-51.49	321.38	2.43	-49.06
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004867623	0	37	-1.0	-47.81	304.48	1.78	-46.03
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004867624	0	37	-1.0	-48.85	314.47	2.12	-46.73
CCCCC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867625	0	45	-1.0	-48.99	353.00	3.28	-45.71
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004867626	0	36	-1.0	-44.75	302.91	-0.40	-45.15
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004867627	0	43	-1.0	-51.09	333.88	1.55	-49.54
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004867628	0	33	-1.0	-51.01	295.40	-0.20	-51.21
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004867629	0	40	-1.0	-39.91	323.80	1.86	-38.05
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867630	0	43	-1.0	-53.25	336.31	1.51	-51.74
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004867631	0	36	-1.0	-47.13	305.48	1.48	-45.65
CC=C(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867632	0	40	-1.0	-52.02	322.73	2.52	-49.50
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004867633	0	39	-1.0	-51.00	318.46	-0.12	-51.12
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004867634	0	41	-1.0	-52.26	331.58	1.99	-50.27
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004867635	0	41	-1.0	-48.43	326.04	0.55	-47.88
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004867636	0	38	-1.0	-48.50	326.33	2.30	-46.20
CCC(C)CCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867637	0	45	-1.0	-48.29	350.12	3.17	-45.12
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004867638	0	43	-1.0	-49.66	333.14	2.72	-46.94
COCC(C)(C)CS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004867639	0	34	-1.0	-48.66	295.65	0.05	-48.61
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004867640	0	36	-1.0	-51.08	307.71	-1.13	-52.21
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867641	0	40	-1.0	-50.43	324.62	2.66	-47.77
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004867642	0	34	-1.0	-47.61	294.84	1.39	-46.22
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004867643	0	45	-1.0	-48.31	353.39	3.28	-45.03
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004867644	0	33	-1.0	-53.07	293.95	0.19	-52.88
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867645	0	39	-1.0	-53.67	331.91	1.91	-51.76
CCC(C)=CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867646	0	40	-1.0	-49.78	322.50	2.46	-47.32
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867647	0	40	-1.0	-48.86	320.52	2.05	-46.81
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004867648	0	38	-1.0	-49.59	326.44	2.58	-47.01
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004867649	0	41	-1.0	-50.70	335.52	3.47	-47.23
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867650	0	43	-1.0	-49.67	340.91	2.74	-46.93
CCC1CC1C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867651	0	40	-1.0	-49.52	319.16	2.62	-46.90
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004867652	0	37	-1.0	-51.83	313.68	1.73	-50.10
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004867653	0	38	-1.0	-56.32	319.31	2.03	-54.29
CCCC(OC)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867654	0	43	-1.0	-50.09	347.09	2.01	-48.08
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004867655	0	37	-1.0	-59.44	312.82	0.50	-58.94
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867656	0	43	-1.0	-50.32	346.13	3.45	-46.87
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004867657	0	33	-1.0	-49.98	295.11	-0.10	-50.08
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004867658	0	43	-1.0	-48.32	345.94	3.56	-44.76
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004867659	0	40	-1.0	-48.82	323.65	2.66	-46.16
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004867660	0	36	-1.0	-53.27	308.33	-0.96	-54.23
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004867661	0	37	-1.0	-52.42	308.08	2.36	-50.06
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867662	0	41	-1.0	-48.24	335.22	2.73	-45.51
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004867663	0	38	-1.0	-48.24	311.47	-0.24	-48.48
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004867664	0	40	-1.0	-48.34	330.82	2.56	-45.78
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004867665	0	43	-1.0	-50.46	335.29	2.90	-47.56
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004867666	0	43	-1.0	-49.15	338.19	3.08	-46.07
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004867667	0	36	-1.0	-44.21	310.81	1.59	-42.62
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004867668	0	38	-1.0	-50.68	314.29	2.69	-47.99
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004867669	0	37	-1.0	-49.27	312.46	2.08	-47.19
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004867670	0	38	-1.0	-49.63	316.81	2.49	-47.14
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004867671	0	37	-1.0	-54.52	306.24	2.01	-52.51
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867672	0	43	-1.0	-48.26	336.87	2.57	-45.69
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004867673	0	34	-1.0	-47.45	288.51	1.29	-46.16
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004867674	0	38	-1.0	-48.32	311.92	0.46	-47.86
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004867675	0	39	-1.0	-47.71	318.11	1.40	-46.31
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004867676	0	40	-1.0	-52.45	321.92	2.63	-49.82
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004867677	0	40	-1.0	-48.50	335.17	2.51	-45.99
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004867678	0	37	-1.0	-52.65	305.73	2.31	-50.34
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004867679	0	39	-1.0	-51.69	318.13	0.44	-51.25
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867680	0	45	-1.0	-50.16	347.48	2.91	-47.25
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004867681	0	41	-1.0	-49.27	323.82	2.99	-46.28
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004867682	0	43	-1.0	-50.83	334.77	2.66	-48.17
CCCC=CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867683	0	40	-1.0	-50.33	327.50	2.60	-47.73
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004867684	0	37	-1.0	-53.28	310.56	1.39	-51.89
COCC(OC)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867685	0	41	-1.0	-49.58	334.77	-0.14	-49.72
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004867686	0	41	-1.0	-48.88	331.43	0.72	-48.16
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004867687	0	36	-1.0	-43.49	297.67	1.22	-42.27
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004867688	0	36	-1.0	-48.05	303.76	-2.94	-50.99
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004867689	0	39	-1.0	-49.54	317.48	0.62	-48.92
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004867690	0	41	-1.0	-49.77	325.59	3.06	-46.71
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004867691	0	41	-1.0	-50.18	329.99	3.09	-47.09
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004867692	0	36	-1.0	-47.02	305.44	0.76	-46.26
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004867693	0	37	-1.0	-54.03	309.83	1.68	-52.35
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867694	0	43	-1.0	-53.22	339.63	1.79	-51.43
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004867695	0	35	-1.0	-53.60	299.84	-0.16	-53.76
COCC=CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867696	0	38	-1.0	-51.59	318.26	0.10	-51.49
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004867697	0	36	-1.0	-54.40	304.68	0.64	-53.76
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004867698	0	35	-1.0	-52.58	302.64	-1.58	-54.16
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004867699	0	37	-1.0	-52.86	313.28	1.44	-51.42
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004867700	0	37	-1.0	-50.64	308.09	0.76	-49.88
CCCC(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867701	0	45	-1.0	-48.84	348.93	3.21	-45.63
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867702	0	43	-1.0	-45.84	333.18	2.64	-43.20
COCC(C)(C)CS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004867703	0	38	-1.0	-51.90	316.27	1.45	-50.45
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004867704	0	41	-1.0	-53.17	328.13	1.53	-51.64
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004867705	0	41	-1.0	-50.28	326.01	3.39	-46.89
C#CCSCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867706	0	36	-1.0	-50.71	321.63	2.30	-48.41
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004867707	0	35	-1.0	-59.41	300.43	0.14	-59.27
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004867708	0	36	-1.0	-47.51	306.32	0.84	-46.67
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004867709	0	41	-1.0	-52.46	327.30	3.04	-49.42
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004867710	0	41	-1.0	-50.29	326.73	2.76	-47.53
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867711	0	43	-1.0	-46.93	341.21	2.97	-43.96
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004867712	0	34	-1.0	-46.27	297.82	0.85	-45.42
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004867713	0	41	-1.0	-49.45	326.49	2.74	-46.71
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867714	0	40	-1.0	-49.13	330.94	-1.24	-50.37
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004867715	0	43	-1.0	-48.38	340.79	3.14	-45.24
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004867716	0	37	-1.0	-53.40	302.50	1.82	-51.58
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004867717	0	41	-1.0	-52.35	331.99	1.94	-50.41
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004867718	0	37	-1.0	-50.57	309.81	2.04	-48.53
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004867719	0	39	-1.0	-43.99	316.76	1.74	-42.25
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004867720	0	39	-1.0	-52.36	317.39	1.59	-50.77
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004867721	0	40	-1.0	-51.15	325.76	2.60	-48.55
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867722	0	43	-1.0	-48.22	348.74	3.22	-45.00
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004867723	0	35	-1.0	-44.44	302.84	1.65	-42.79
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004867724	0	38	-1.0	-50.14	321.92	1.62	-48.52
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004867725	0	35	-1.0	-57.02	298.82	1.49	-55.53
C=C(C)CCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867726	0	40	-1.0	-47.77	326.99	2.43	-45.34
CCC(C(=O)[N-]S(=O)(=O)CC(C)(C)COC)C(C)C	REAL250004867727	0	45	-1.0	-47.34	341.74	3.57	-43.77
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004867728	0	43	-1.0	-49.90	339.32	2.96	-46.94
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004867729	0	38	-1.0	-52.23	316.23	2.79	-49.44
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004867730	0	37	-1.0	-49.88	304.69	1.83	-48.05
CCC(F)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867731	0	36	-1.0	-47.17	299.29	1.25	-45.92
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004867732	0	43	-1.0	-50.12	333.26	2.59	-47.53
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004867733	0	39	-1.0	-50.08	315.99	1.07	-49.01
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004867734	0	37	-1.0	-48.63	309.01	-2.72	-51.35
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004867735	0	34	-1.0	-44.89	288.64	1.33	-43.56
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004867736	0	35	-1.0	-49.82	301.65	-0.39	-50.21
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004867737	0	43	-1.0	-48.36	344.28	3.17	-45.19
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004867738	0	38	-1.0	-50.80	316.89	2.64	-48.16
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004867739	0	40	-1.0	-47.46	331.21	2.82	-44.64
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004867740	0	36	-1.0	-47.94	303.71	-2.94	-50.88
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004867741	0	36	-1.0	-47.95	303.77	-2.95	-50.90
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004867742	0	41	-1.0	-52.04	332.69	3.35	-48.69
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004867743	0	41	-1.0	-46.37	337.23	1.25	-45.12
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004867744	0	40	-1.0	-55.89	321.52	2.32	-53.57
CCSC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867745	0	40	-1.0	-50.75	334.30	2.34	-48.41
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004867746	0	37	-1.0	-50.22	303.23	1.90	-48.32
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004867747	0	42	-1.0	-47.49	337.99	2.53	-44.96
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867748	0	37	-1.0	-46.18	322.66	2.30	-43.88
CCC(CC(=O)[N-]S(=O)(=O)CC(C)(C)COC)OC	REAL250004867749	0	43	-1.0	-49.29	340.57	1.49	-47.80
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004867750	0	43	-1.0	-50.63	343.69	3.22	-47.41
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004867751	0	39	-1.0	-52.10	315.46	0.39	-51.71
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004867752	0	41	-1.0	-49.22	325.34	2.88	-46.34
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004867753	0	39	-1.0	-48.71	321.97	1.59	-47.12
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004867754	0	40	-1.0	-41.77	328.79	1.85	-39.92
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004867755	0	40	-1.0	-46.28	325.55	2.42	-43.86
CCSCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867756	0	37	-1.0	-49.54	315.85	1.77	-47.77
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004867757	0	41	-1.0	-53.59	328.72	1.69	-51.90
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004867758	0	41	-1.0	-49.76	324.93	3.13	-46.63
CCC=CC=CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867759	0	41	-1.0	-50.77	341.17	3.26	-47.51
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004867760	0	41	-1.0	-48.95	327.37	2.96	-45.99
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004867761	0	42	-1.0	-49.19	342.41	2.91	-46.28
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004867762	0	37	-1.0	-49.98	310.20	-0.02	-50.00
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004867763	0	38	-1.0	-53.34	316.90	2.53	-50.81
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004867764	0	39	-1.0	-50.70	316.02	0.63	-50.07
C=CC1(C(=O)[N-]S(=O)(=O)CC(C)(C)COC)CCC1	REAL250004867765	0	41	-1.0	-51.33	326.37	3.04	-48.29
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004867766	0	41	-1.0	-51.84	329.96	3.05	-48.79
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004867767	0	35	-1.0	-49.82	299.94	0.77	-49.05
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004867768	0	37	-1.0	-51.29	304.27	0.41	-50.88
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004867769	0	41	-1.0	-50.09	324.46	2.97	-47.12
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004867770	0	34	-1.0	-47.59	294.85	1.38	-46.21
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004867771	0	34	-1.0	-47.60	294.84	1.39	-46.21
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004867772	0	41	-1.0	-52.44	331.27	3.08	-49.36
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004867773	0	37	-1.0	-55.22	309.70	1.67	-53.55
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004867774	0	40	-1.0	-47.90	323.77	2.50	-45.40
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004867775	0	39	-1.0	-47.92	315.60	0.24	-47.68
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004867776	0	40	-1.0	-49.20	314.07	2.58	-46.62
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004867777	0	41	-1.0	-49.09	321.99	0.39	-48.70
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004867778	0	37	-1.0	-47.74	308.87	2.14	-45.60
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004867779	0	42	-1.0	-47.85	336.86	2.54	-45.31
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004867780	0	36	-1.0	-53.66	306.30	2.31	-51.35
C#CCOCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867781	0	36	-1.0	-53.02	311.69	1.20	-51.82
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250004867782	0	36	-1.0	-51.27	304.71	2.35	-48.92
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004867783	0	35	-1.0	-47.30	296.22	-3.10	-50.40
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004867784	0	41	-1.0	-50.84	333.34	3.17	-47.67
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004867785	0	36	-1.0	-50.11	308.09	-1.80	-51.91
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1F)C1CC1	REAL250004867786	0	28	-1.0	-54.00	270.37	2.98	-51.02
CC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867787	0	33	-1.0	-52.02	298.08	3.52	-48.50
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1F)C1CCC1	REAL250004867788	0	31	-1.0	-53.87	286.58	3.47	-50.40
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867789	0	31	-1.0	-55.18	294.43	2.41	-52.77
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867790	0	31	-1.0	-54.51	289.55	3.45	-51.06
CC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867791	0	31	-1.0	-54.54	291.74	3.65	-50.89
CSCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867792	0	28	-1.0	-53.59	282.92	2.62	-50.97
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867793	0	33	-1.0	-53.04	298.52	3.49	-49.55
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867794	0	33	-1.0	-53.41	300.28	3.39	-50.02
CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867795	0	30	-1.0	-52.59	280.40	2.85	-49.74
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867796	0	33	-1.0	-52.50	302.85	3.73	-48.77
CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867797	0	30	-1.0	-52.27	281.35	2.95	-49.32
O=C(CC1CC1)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867798	0	31	-1.0	-52.83	290.79	3.72	-49.11
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867799	0	31	-1.0	-55.28	292.56	2.20	-53.08
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867800	0	31	-1.0	-55.28	292.56	2.20	-53.08
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867801	0	31	-1.0	-52.14	294.16	3.51	-48.63
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867802	0	31	-1.0	-54.87	294.53	3.56	-51.31
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867803	0	31	-1.0	-55.92	290.28	3.56	-52.36
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2F)CC1	REAL250004867804	0	31	-1.0	-54.57	290.06	3.66	-50.91
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867805	0	31	-1.0	-54.55	291.75	3.65	-50.90
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867806	0	31	-1.0	-54.55	291.75	3.65	-50.90
CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867807	0	27	-1.0	-51.97	259.85	2.19	-49.78
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1F)C1(F)CC1	REAL250004867808	0	28	-1.0	-52.28	277.03	3.03	-49.25
CC(CF)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867809	0	30	-1.0	-47.77	286.19	2.96	-44.81
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867810	0	30	-1.0	-51.11	287.82	3.00	-48.11
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1F)C1CC1F	REAL250004867811	0	28	-1.0	-57.74	276.58	3.03	-54.71
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867812	0	31	-1.0	-54.55	291.75	3.65	-50.90
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867813	0	31	-1.0	-55.44	292.80	2.15	-53.29
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004867814	0	30	-1.0	-55.60	293.23	4.09	-51.51
COC(=O)C1=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C(C)O1	REAL250004867815	0	31	-1.0	-47.76	293.29	1.22	-46.54
COC(=O)C1=CC(S(=O)(=O)[N-]C(C)=O)=C(C)O1	REAL250004867816	0	27	-1.0	-45.78	262.44	-0.38	-46.16
COC(=O)C1=CC(S(=O)(=O)[N-]C(=O)C(C)C)=C(C)O1	REAL250004867817	0	33	-1.0	-46.61	303.30	1.10	-45.51
CCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C(=O)OC)=C1	REAL250004867818	0	33	-1.0	-46.24	304.23	1.20	-45.04
CCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C(=O)OC)=C1	REAL250004867819	0	30	-1.0	-46.03	282.75	0.44	-45.59
CC(=O)[N-]S(=O)(=O)C1=CC=C2OC(F)(F)OC2=C1	REAL250004867820	0	24	-1.0	-40.83	244.19	-0.86	-41.69
CCC(=O)[N-]S(=O)(=O)C1=CC=C2OC(F)(F)OC2=C1	REAL250004867821	0	27	-1.0	-41.08	264.51	-0.05	-41.13
COC(=O)C1=C(Cl)C=CC=C1S(=O)(=O)[N-]C(C)=O	REAL250004867822	0	27	-1.0	-54.67	273.08	1.62	-53.05
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C2CC2)CC1	REAL250004867823	0	35	-1.0	-55.24	294.85	1.33	-53.91
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)CC(C)C)CC1	REAL250004867824	0	40	-1.0	-53.44	322.30	1.91	-51.53
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C2CCC2)CC1	REAL250004867825	0	38	-1.0	-55.43	311.82	1.93	-53.50
CCOCC(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004867826	0	38	-1.0	-56.92	319.66	0.85	-56.07
CC(C)=CC(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004867827	0	38	-1.0	-56.31	312.86	1.82	-54.49
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C2CC2C)CC1	REAL250004867828	0	38	-1.0	-56.21	315.55	1.97	-54.24
CSCC(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004867829	0	35	-1.0	-55.42	306.44	0.99	-54.43
CCC(C)C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004867830	0	40	-1.0	-54.61	322.75	1.88	-52.73
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C(C)(C)C)CC1	REAL250004867831	0	40	-1.0	-54.86	325.52	1.83	-53.03
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C(C)C)CC1	REAL250004867832	0	37	-1.0	-53.96	304.62	1.24	-52.72
CCCCC(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004867833	0	40	-1.0	-54.01	327.08	2.13	-51.88
CCCC(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004867834	0	37	-1.0	-53.87	306.59	1.40	-52.47
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)CC2CC2)CC1	REAL250004867835	0	38	-1.0	-54.38	315.02	2.13	-52.25
COC(C)C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004867836	0	38	-1.0	-57.12	318.03	0.59	-56.53
COC(C)C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004867837	0	38	-1.0	-57.12	318.03	0.59	-56.53
C=CCCC(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004867838	0	38	-1.0	-54.03	317.69	1.89	-52.14
CCC=CC(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004867839	0	38	-1.0	-56.75	318.05	1.93	-54.82
CC=C(C)C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004867840	0	38	-1.0	-57.50	315.52	2.00	-55.50
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C2(C)CC2)CC1	REAL250004867841	0	38	-1.0	-56.05	315.54	2.06	-53.99
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)CC1	REAL250004867842	0	38	-1.0	-55.50	315.19	2.02	-53.48
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)CC1	REAL250004867843	0	38	-1.0	-55.95	316.96	2.11	-53.84
CCC(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004867844	0	34	-1.0	-53.43	284.08	0.58	-52.85
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C2(F)CC2)CC1	REAL250004867845	0	35	-1.0	-52.55	302.51	1.43	-51.12
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C(C)CF)CC1	REAL250004867846	0	37	-1.0	-49.81	309.91	1.33	-48.48
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)CC1	REAL250004867847	0	36	-1.0	-50.14	315.58	1.80	-48.34
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)CC1	REAL250004867848	0	36	-1.0	-62.82	310.82	1.61	-61.21
CCC(F)C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004867849	0	37	-1.0	-53.47	313.06	1.45	-52.02
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C2CC2F)CC1	REAL250004867850	0	35	-1.0	-50.89	302.40	1.52	-49.37
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)CC1	REAL250004867851	0	38	-1.0	-55.50	315.19	2.02	-53.48
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004867852	0	38	-1.0	-57.41	316.32	0.51	-56.90
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004867853	0	37	-1.0	-57.36	316.72	2.47	-54.89
CC1=CC=NC2=C(S(=O)(=O)[N-]C(=O)C3CC3)C=CC=C12	REAL250004867854	0	33	-1.0	-65.35	293.31	2.84	-62.51
CC(=O)[N-]S(=O)(=O)C1=CC=CC2=C(C)C=CN=C12	REAL250004867855	0	29	-1.0	-62.88	262.50	1.24	-61.64
CC1=CC=NC2=C(S(=O)(=O)[N-]C(=O)C(C)C)C=CC=C12	REAL250004867856	0	35	-1.0	-63.47	303.34	2.72	-60.75
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=C(C)C=CN=C12	REAL250004867857	0	35	-1.0	-63.40	304.29	2.82	-60.58
CCC(=O)[N-]S(=O)(=O)C1=CC=CC2=C(C)C=CN=C12	REAL250004867858	0	32	-1.0	-63.03	282.79	2.06	-60.97
COC1=CC=C(OCCCS(=O)(=O)[N-]C(C)=O)C=C1	REAL250004867859	0	35	-1.0	-49.66	308.92	0.95	-48.71
CC1=CC=CC=C1CN(C(=O)C1CC1)S(=O)(=O)CCO	REAL250004867860	0	39	0.0	-10.81	315.03	2.92	-7.89
CC(=O)N(CC1=CC=CC=C1C)S(=O)(=O)CCO	REAL250004867861	0	35	0.0	-17.64	291.56	2.49	-15.15
CC1=CC=CC=C1CN(C(=O)C(C)C)S(=O)(=O)CCO	REAL250004867862	0	41	0.0	-16.96	328.43	3.72	-13.24
CCCC(=O)N(CC1=CC=CC=C1C)S(=O)(=O)CCO	REAL250004867863	0	41	0.0	-12.41	331.19	3.16	-9.25
CCC(=O)N(CC1=CC=CC=C1C)S(=O)(=O)CCO	REAL250004867864	0	38	0.0	-12.60	309.58	2.41	-10.19
O=C([N-]S(=O)(=O)CC1=CC(F)=CC=C1Cl)C1CC1	REAL250004867865	0	28	-1.0	-49.21	278.64	3.39	-45.82
CC(=O)[N-]S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL250004867866	0	24	-1.0	-47.23	247.80	1.81	-45.42
CC(C)C(=O)[N-]S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL250004867867	0	30	-1.0	-47.81	288.66	3.26	-44.55
CCCC(=O)[N-]S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL250004867868	0	30	-1.0	-47.56	289.61	3.36	-44.20
CCC(=O)[N-]S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL250004867869	0	27	-1.0	-47.26	268.11	2.60	-44.66
CN1N=NC2=CC(S(=O)(=O)[N-]C(=O)C3CC3)=CC=C21	REAL250004867870	0	30	-1.0	-51.07	279.28	0.11	-50.96
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004867871	0	35	-1.0	-49.34	306.99	0.69	-48.65
CN1N=NC2=CC(S(=O)(=O)[N-]C(=O)C3CCC3)=CC=C21	REAL250004867872	0	33	-1.0	-50.96	295.48	0.61	-50.35
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004867873	0	33	-1.0	-51.97	303.34	-0.33	-52.30
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004867874	0	33	-1.0	-51.64	298.15	0.62	-51.02
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004867875	0	33	-1.0	-51.55	300.65	0.78	-50.77
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004867876	0	35	-1.0	-50.28	307.43	0.62	-49.66
CC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004867877	0	26	-1.0	-48.96	248.45	-1.49	-50.45
CN1N=NC2=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=CC=C21	REAL250004867878	0	35	-1.0	-50.48	309.19	0.52	-49.96
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004867879	0	32	-1.0	-49.72	289.31	-0.01	-49.73
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004867880	0	35	-1.0	-49.59	311.76	0.87	-48.72
CCCC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004867881	0	32	-1.0	-49.50	290.26	0.09	-49.41
CN1N=NC2=CC(S(=O)(=O)[N-]C(=O)CC3CC3)=CC=C21	REAL250004867882	0	33	-1.0	-50.02	299.69	0.86	-49.16
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004867883	0	33	-1.0	-52.27	301.70	-0.59	-52.86
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004867884	0	33	-1.0	-52.27	301.70	-0.59	-52.86
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004867885	0	33	-1.0	-49.20	303.07	0.65	-48.55
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004867886	0	33	-1.0	-51.72	303.44	0.70	-51.02
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004867887	0	33	-1.0	-52.83	299.19	0.70	-52.13
CN1N=NC2=CC(S(=O)(=O)[N-]C(=O)C3(C)CC3)=CC=C21	REAL250004867888	0	33	-1.0	-51.57	298.97	0.78	-50.79
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004867889	0	33	-1.0	-51.58	300.65	0.78	-50.80
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CC1=CC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=CC=C1Cl	REAL250004867902	0	28	-1.0	-49.85	280.75	2.23	-47.62
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=CC=C1Cl	REAL250004867903	0	31	-1.0	-46.68	287.10	3.24	-43.44
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004867904	0	31	-1.0	-47.61	294.95	2.29	-45.32
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004867905	0	31	-1.0	-47.35	289.77	3.24	-44.11
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CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004867908	0	33	-1.0	-45.86	299.05	3.25	-42.61
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=CC=C1Cl	REAL250004867909	0	33	-1.0	-46.18	300.81	3.14	-43.04
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C)=CC=C1Cl	REAL250004867910	0	30	-1.0	-45.37	280.92	2.61	-42.76
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004867911	0	33	-1.0	-45.23	303.37	3.49	-41.74
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004867912	0	30	-1.0	-45.04	281.87	2.71	-42.33
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=CC=C1Cl	REAL250004867913	0	31	-1.0	-45.64	291.30	3.49	-42.15
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004867914	0	31	-1.0	-47.86	293.32	2.03	-45.83
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004867915	0	31	-1.0	-47.86	293.32	2.03	-45.83
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004867916	0	31	-1.0	-44.85	294.69	3.27	-41.58
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=CC=C1Cl	REAL250004867917	0	32	-1.0	-45.98	295.90	3.73	-42.25
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004867918	0	31	-1.0	-47.49	295.05	3.31	-44.18
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=CC=C1Cl	REAL250004867919	0	32	-1.0	-49.21	298.42	3.84	-45.37
CC1=CC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=CC=C1Cl	REAL250004867920	0	32	-1.0	-49.03	299.54	3.96	-45.07
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004867921	0	31	-1.0	-48.56	290.81	3.31	-45.25
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=CC=C1Cl	REAL250004867922	0	31	-1.0	-47.35	290.58	3.41	-43.94
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004867923	0	32	-1.0	-46.70	309.15	4.01	-42.69
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=CC=C1Cl	REAL250004867924	0	31	-1.0	-47.26	292.28	3.40	-43.86
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=CC=C1Cl	REAL250004867925	0	31	-1.0	-47.26	292.26	3.41	-43.85
CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004867926	0	27	-1.0	-44.89	260.38	1.95	-42.94
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=CC=C1Cl	REAL250004867927	0	32	-1.0	-47.75	303.34	4.20	-43.55
CC1=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=CC=C1Cl	REAL250004867928	0	28	-1.0	-45.14	277.55	2.79	-42.35
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)CF)=CC=C1Cl	REAL250004867929	0	30	-1.0	-40.74	286.91	2.73	-38.01
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=CC=C1Cl	REAL250004867930	0	29	-1.0	-41.73	291.89	3.15	-38.58
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CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004867933	0	30	-1.0	-44.06	288.34	2.75	-41.31
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CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=N2)CC1	REAL250004867964	0	32	-1.0	-45.85	301.97	1.59	-44.26
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CC(C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1)C1CC1	REAL250004867966	0	32	-1.0	-43.99	298.97	1.72	-42.27
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=N2)CCC1	REAL250004867967	0	32	-1.0	-45.06	294.49	1.43	-43.63
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CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250004867971	0	29	-1.0	-46.04	279.56	1.00	-45.04
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=N2)C1	REAL250004867972	0	32	-1.0	-44.19	295.59	1.52	-42.67
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=N2)CC1	REAL250004867973	0	29	-1.0	-44.92	279.34	1.08	-43.84
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250004867974	0	32	-1.0	-44.31	296.25	1.62	-42.69
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250004867975	0	32	-1.0	-44.25	296.24	1.62	-42.63
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CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=N2)CC1	REAL250004867977	0	32	-1.0	-43.14	300.12	1.65	-41.49
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250004867978	0	29	-1.0	-44.87	281.02	1.08	-43.79
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CCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250004867980	0	25	-1.0	-42.68	249.13	-0.38	-43.06
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CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250004867982	0	32	-1.0	-44.95	302.42	1.84	-43.11
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250004867983	0	32	-1.0	-44.67	300.29	1.69	-42.98
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CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250004867985	0	32	-1.0	-44.36	296.95	1.85	-42.51
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CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250004867987	0	32	-1.0	-43.58	301.45	1.84	-41.74
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CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250004867991	0	28	-1.0	-38.99	275.66	0.40	-38.59
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CC(C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1)=C1CC1	REAL250004867995	0	30	-1.0	-46.57	294.01	1.94	-44.63
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250004867996	0	28	-1.0	-41.73	277.10	0.43	-41.30
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C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250004867999	0	29	-1.0	-44.87	281.02	1.08	-43.79
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250004868000	0	29	-1.0	-45.69	282.06	-0.30	-45.99
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=N2)[C@H]1C	REAL250004868001	0	32	-1.0	-43.94	292.37	1.54	-42.40
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250004868002	0	28	-1.0	-47.32	289.49	0.50	-46.82
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250004868003	0	28	-1.0	-46.35	282.50	1.57	-44.78
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O=C(CC1CCCCC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868005	0	42	-1.0	-51.07	323.65	5.34	-45.73
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC2CCC1C2	REAL250004868006	0	40	-1.0	-54.58	308.52	4.98	-49.60
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O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CC=CN=C1	REAL250004868008	0	32	-1.0	-52.20	276.43	2.73	-49.47
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O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CC=CO1	REAL250004868010	0	30	-1.0	-56.09	263.11	2.38	-53.71
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)SC=C1	REAL250004868011	0	33	-1.0	-53.21	289.54	4.07	-49.14
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)S1	REAL250004868012	0	33	-1.0	-54.51	294.46	4.22	-50.29
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868013	0	34	-1.0	-54.33	296.39	3.79	-50.54
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CC=CC=C1F	REAL250004868014	0	33	-1.0	-60.10	286.00	4.56	-55.54
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CC=CC=C1	REAL250004868015	0	33	-1.0	-57.12	280.33	4.54	-52.58
CC(C)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868016	0	35	-1.0	-51.15	281.36	3.42	-47.73
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCCCC1	REAL250004868017	0	39	-1.0	-53.19	304.86	4.69	-48.50
CCCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868018	0	38	-1.0	-51.54	307.63	4.42	-47.12
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CSC=C1	REAL250004868019	0	30	-1.0	-54.60	272.62	3.38	-51.22
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=CO1	REAL250004868020	0	33	-1.0	-53.87	282.19	3.16	-50.71
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868021	0	37	-1.0	-52.37	299.63	4.61	-47.76
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=COC=C1	REAL250004868022	0	30	-1.0	-55.41	264.19	2.40	-53.01
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC1	REAL250004868023	0	33	-1.0	-51.55	270.53	3.39	-48.16
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCCC1	REAL250004868024	0	36	-1.0	-51.60	288.17	3.99	-47.61
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868025	0	36	-1.0	-54.51	297.47	5.12	-49.39
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868026	0	42	-1.0	-50.53	329.51	5.49	-45.04
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CC=CC(F)=C1	REAL250004868027	0	33	-1.0	-53.70	287.85	4.57	-49.13
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CC=CS1	REAL250004868028	0	30	-1.0	-53.68	272.63	3.43	-50.25
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868029	0	38	-1.0	-49.76	296.33	3.88	-45.88
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=NN1C	REAL250004868030	0	36	-1.0	-54.21	301.34	2.64	-51.57
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=N1	REAL250004868031	0	35	-1.0	-59.96	297.75	3.25	-56.71
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C1	REAL250004868032	0	36	-1.0	-56.45	302.84	5.17	-51.28
CCOCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868033	0	33	-1.0	-54.57	277.71	2.31	-52.26
CC(C)=CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868034	0	33	-1.0	-53.25	272.40	3.39	-49.86
CC(C)CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868035	0	38	-1.0	-51.87	303.70	4.15	-47.72
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=N1	REAL250004868036	0	33	-1.0	-53.90	285.86	2.20	-51.70
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC=CCC1	REAL250004868037	0	37	-1.0	-51.21	297.78	4.54	-46.67
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C(C)O1	REAL250004868038	0	36	-1.0	-54.34	304.06	3.99	-50.35
N#CCSCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868039	0	31	-1.0	-54.63	287.01	3.15	-51.48
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868040	0	34	-1.0	-56.05	285.51	4.35	-51.70
COC(=O)NCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868041	0	34	-1.0	-47.62	292.63	-0.82	-48.44
CSC(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868042	0	33	-1.0	-53.95	284.64	3.09	-50.86
CCSCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868043	0	36	-1.0	-49.54	309.33	4.21	-45.33
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)O1	REAL250004868044	0	36	-1.0	-55.21	307.25	4.01	-51.20
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C1	REAL250004868045	0	36	-1.0	-50.53	305.20	2.11	-48.42
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868046	0	40	-1.0	-53.77	321.00	3.18	-50.59
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1COCCO1	REAL250004868047	0	35	-1.0	-51.95	288.92	1.38	-50.57
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868048	0	35	-1.0	-49.57	297.25	3.77	-45.80
COCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868049	0	36	-1.0	-53.38	298.30	1.93	-51.45
CCOC(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868050	0	36	-1.0	-55.32	297.93	3.01	-52.31
CCOCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868051	0	39	-1.0	-53.33	320.16	2.89	-50.44
CC(C)OCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868052	0	39	-1.0	-49.99	318.93	2.87	-47.12
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868053	0	34	-1.0	-60.15	286.77	2.94	-57.21
O=C(COCC1CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868054	0	37	-1.0	-53.32	310.05	3.91	-49.41
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=C1	REAL250004868055	0	36	-1.0	-55.82	302.84	5.18	-50.64
O=C(CC1CCCC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868056	0	39	-1.0	-52.50	306.28	4.68	-47.82
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868057	0	33	-1.0	-49.66	293.80	4.03	-45.63
CC1CC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868058	0	33	-1.0	-52.29	275.70	3.57	-48.72
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868059	0	44	-1.0	-51.51	339.60	6.19	-45.32
CCC(CC)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868060	0	38	-1.0	-51.80	297.93	4.62	-47.18
CCCCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868061	0	41	-1.0	-51.41	329.13	5.20	-46.21
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868062	0	36	-1.0	-59.14	303.94	0.41	-58.73
O=C(CC1CCCO1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868063	0	37	-1.0	-57.35	298.72	3.09	-54.26
CCOC1CC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868064	0	37	-1.0	-51.55	309.22	2.77	-48.78
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868065	0	34	-1.0	-46.01	287.80	3.10	-42.91
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868066	0	36	-1.0	-49.91	302.07	0.60	-49.31
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)O1	REAL250004868067	0	33	-1.0	-56.68	284.66	3.27	-53.41
C=CCSCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868068	0	34	-1.0	-52.93	300.47	3.97	-48.96
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)OC=C1	REAL250004868069	0	33	-1.0	-56.32	280.99	3.02	-53.30
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)N1C	REAL250004868070	0	37	-1.0	-56.69	304.79	4.82	-51.87
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868071	0	36	-1.0	-50.09	305.97	4.01	-46.08
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868072	0	35	-1.0	-49.37	302.52	3.27	-46.10
O=C(COC1CCCC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868073	0	40	-1.0	-53.82	323.07	4.40	-49.42
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868074	0	36	-1.0	-49.43	306.21	3.06	-46.37
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868075	0	36	-1.0	-52.36	299.19	2.07	-50.29
CC(C)SCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868076	0	36	-1.0	-53.39	305.93	4.04	-49.35
CSCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868077	0	30	-1.0	-52.65	266.19	2.52	-50.13
CCC(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868078	0	35	-1.0	-52.36	281.80	3.38	-48.98
CSCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868079	0	33	-1.0	-49.42	287.87	3.33	-46.09
CC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868080	0	35	-1.0	-52.69	283.56	3.29	-49.40
CCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868081	0	35	-1.0	-51.74	286.13	3.64	-48.10
CCCCCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868082	0	44	-1.0	-51.33	350.63	5.98	-45.35
O=C(CC1CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868083	0	33	-1.0	-50.48	274.72	3.64	-46.84
CCCSCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868084	0	36	-1.0	-52.68	309.16	4.21	-48.47
CC(=CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250004868085	0	37	-1.0	-52.52	300.88	4.80	-47.72
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868086	0	37	-1.0	-55.71	298.48	4.66	-51.05
COC(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868087	0	33	-1.0	-54.77	276.08	2.05	-52.72
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C1	REAL250004868088	0	36	-1.0	-50.74	302.32	3.24	-47.50
CCOC(CC)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868089	0	39	-1.0	-55.12	318.58	3.91	-51.21
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868090	0	39	-1.0	-53.15	315.22	4.94	-48.21
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868091	0	32	-1.0	-67.32	284.66	-0.81	-68.13
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868092	0	40	-1.0	-53.90	330.04	4.63	-49.27
COC(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868093	0	33	-1.0	-54.77	276.08	2.05	-52.72
CC(CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250004868094	0	39	-1.0	-49.85	311.87	4.90	-44.95
CC(C)OCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868095	0	36	-1.0	-54.89	297.98	3.05	-51.84
C=CCCOCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868096	0	37	-1.0	-54.14	312.02	3.67	-50.47
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CNC(=O)C1	REAL250004868097	0	34	-1.0	-47.78	284.02	-0.27	-48.05
CCCOCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868098	0	36	-1.0	-54.48	299.21	3.11	-51.37
COCCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868099	0	39	-1.0	-50.94	319.80	2.71	-48.23
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868100	0	40	-1.0	-54.81	332.24	4.37	-50.44
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)S1	REAL250004868101	0	32	-1.0	-54.58	288.78	2.26	-52.32
CCC(OC)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868102	0	36	-1.0	-54.83	292.31	2.78	-52.05
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868103	0	33	-1.0	-49.74	280.36	2.67	-47.07
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=N1	REAL250004868104	0	36	-1.0	-53.39	306.61	2.88	-50.51
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868105	0	38	-1.0	-53.60	297.79	3.78	-49.82
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCCCCC1	REAL250004868106	0	42	-1.0	-51.82	317.09	5.13	-46.69
COC(C)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868107	0	36	-1.0	-53.47	295.94	2.63	-50.84
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCOCC1	REAL250004868108	0	40	-1.0	-50.18	310.83	2.60	-47.58
CCCC(C)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868109	0	41	-1.0	-51.19	321.09	4.84	-46.35
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868110	0	44	-1.0	-51.33	338.24	5.35	-45.98
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCCOC1	REAL250004868111	0	37	-1.0	-49.38	297.00	2.26	-47.12
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CSC=N1	REAL250004868112	0	29	-1.0	-58.46	266.39	1.31	-57.15
CCC=C(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868113	0	36	-1.0	-55.00	293.70	4.34	-50.66
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)N=CO1	REAL250004868114	0	32	-1.0	-55.25	276.66	-0.29	-55.54
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCC1	REAL250004868115	0	39	-1.0	-54.07	305.08	4.54	-49.53
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=COC=N1	REAL250004868116	0	29	-1.0	-55.40	258.69	-1.07	-56.47
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868117	0	40	-1.0	-51.49	319.71	5.31	-46.18
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868118	0	44	-1.0	-51.98	341.36	5.32	-46.66
CCC(CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C(C)C	REAL250004868119	0	44	-1.0	-52.32	329.77	5.01	-47.31
COCC(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868120	0	36	-1.0	-49.88	296.51	1.84	-48.04
C=CCOCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868121	0	34	-1.0	-54.89	290.61	2.88	-52.01
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868122	0	36	-1.0	-55.18	303.97	2.77	-52.41
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=N1	REAL250004868123	0	36	-1.0	-53.87	307.37	3.07	-50.80
CCCCOCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868124	0	39	-1.0	-54.25	320.70	3.89	-50.36
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868125	0	40	-1.0	-50.64	313.62	2.98	-47.66
CSCC(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868126	0	36	-1.0	-49.84	306.28	3.88	-45.96
C=CCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868127	0	33	-1.0	-51.29	277.44	3.42	-47.87
CC1CCCC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868128	0	42	-1.0	-53.01	319.18	5.08	-47.93
O=C(CCC1CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868129	0	36	-1.0	-50.19	296.90	4.44	-45.75
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868130	0	38	-1.0	-51.25	297.28	3.97	-47.28
CC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C(C)(C)C	REAL250004868131	0	41	-1.0	-50.09	309.17	4.28	-45.81
COC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868132	0	36	-1.0	-56.28	289.58	2.50	-53.78
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC2CCC1O2	REAL250004868133	0	38	-1.0	-56.26	301.70	2.57	-53.69
CCCC(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868134	0	38	-1.0	-52.63	303.30	4.13	-48.50
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)N=NN1C	REAL250004868135	0	35	-1.0	-56.05	296.44	1.14	-54.91
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868136	0	41	-1.0	-52.19	319.86	4.54	-47.65
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC=CC1	REAL250004868137	0	34	-1.0	-51.00	279.34	3.88	-47.12
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)N=CO1	REAL250004868138	0	35	-1.0	-55.85	298.16	0.49	-55.36
O=C(CC1CCOC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868139	0	37	-1.0	-50.12	298.00	2.14	-47.98
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868140	0	42	-1.0	-53.08	325.71	5.30	-47.78
CC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1=CC=CO1	REAL250004868141	0	36	-1.0	-53.83	304.65	4.27	-49.56
O=C(CC1CCC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868142	0	36	-1.0	-52.45	290.99	4.15	-48.30
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868143	0	41	-1.0	-49.91	310.55	4.37	-45.54
CCC=CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868144	0	33	-1.0	-53.89	277.39	3.52	-50.37
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868145	0	35	-1.0	-51.31	292.66	3.35	-47.96
CC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CCCC1	REAL250004868146	0	42	-1.0	-53.11	322.91	5.24	-47.87
CCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868147	0	36	-1.0	-54.41	294.45	4.20	-50.21
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868148	0	33	-1.0	-54.73	288.38	4.05	-50.68
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)O1	REAL250004868149	0	36	-1.0	-55.82	303.64	3.86	-51.96
O=C(CCC1CCC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868150	0	39	-1.0	-50.39	313.54	4.95	-45.44
C=CCOCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868151	0	40	-1.0	-53.38	333.06	3.47	-49.91
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=COCC1	REAL250004868152	0	32	-1.0	-54.17	270.89	1.95	-52.22
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868153	0	32	-1.0	-46.00	282.76	3.25	-42.75
CC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250004868154	0	36	-1.0	-50.39	294.28	4.22	-46.17
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868155	0	36	-1.0	-52.37	304.86	3.88	-48.49
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868156	0	44	-1.0	-51.53	331.16	5.07	-46.46
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868157	0	35	-1.0	-57.24	293.31	3.22	-54.02
CCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250004868158	0	39	-1.0	-55.10	306.92	4.39	-50.71
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1(C)C	REAL250004868159	0	42	-1.0	-53.35	322.63	5.05	-48.30
CCOCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868160	0	36	-1.0	-49.56	298.66	2.13	-47.43
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868161	0	40	-1.0	-52.74	318.14	2.92	-49.82
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250004868162	0	36	-1.0	-53.95	288.06	3.95	-50.00
C=CCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868163	0	36	-1.0	-51.64	298.94	4.20	-47.44
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC12CCCC2	REAL250004868164	0	40	-1.0	-53.14	316.81	5.36	-47.78
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC(F)(F)C1	REAL250004868165	0	33	-1.0	-45.65	283.79	3.56	-42.09
CCCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868166	0	39	-1.0	-53.41	316.31	5.01	-48.40
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868167	0	44	-1.0	-55.03	329.65	4.73	-50.30
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CCCC1	REAL250004868168	0	34	-1.0	-55.97	281.10	4.00	-51.97
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C1	REAL250004868169	0	34	-1.0	-60.48	290.63	4.03	-56.45
O=C(C=C1CCC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868170	0	34	-1.0	-55.64	282.22	4.08	-51.56
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868171	0	40	-1.0	-54.56	317.92	3.96	-50.60
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCO1	REAL250004868172	0	37	-1.0	-53.82	298.43	2.25	-51.57
CCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)COC1	REAL250004868173	0	37	-1.0	-53.23	297.89	2.05	-51.18
COCC(C)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868174	0	39	-1.0	-52.43	314.30	2.53	-49.90
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868175	0	35	-1.0	-51.06	298.63	3.30	-47.76
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCNC(=O)C1	REAL250004868176	0	37	-1.0	-50.21	302.82	0.66	-49.55
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868177	0	35	-1.0	-53.02	291.59	3.35	-49.67
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868178	0	39	-1.0	-52.68	307.97	4.64	-48.04
CC=C(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868179	0	33	-1.0	-55.01	273.14	3.52	-51.49
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC12CCC2	REAL250004868180	0	37	-1.0	-54.24	300.52	4.85	-49.39
CCC(CC)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868181	0	41	-1.0	-52.04	313.71	4.59	-47.45
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CN=CC(F)=C1	REAL250004868182	0	32	-1.0	-49.39	282.09	2.77	-46.62
CCCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250004868183	0	42	-1.0	-54.43	331.53	5.23	-49.20
CCC(=CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)CC	REAL250004868184	0	39	-1.0	-52.67	312.47	4.87	-47.80
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C1	REAL250004868185	0	35	-1.0	-54.15	297.12	3.35	-50.80
CC1CCC(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868186	0	42	-1.0	-50.79	327.55	5.33	-45.46
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868187	0	40	-1.0	-53.71	320.04	5.31	-48.40
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868188	0	39	-1.0	-54.05	310.68	4.53	-49.52
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCSC1	REAL250004868189	0	34	-1.0	-47.83	285.91	3.66	-44.17
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868190	0	35	-1.0	-53.41	299.22	3.30	-50.11
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868190	1	35	-1.0	-55.70	299.83	2.91	-52.79
CC1CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868191	0	36	-1.0	-53.26	290.39	4.07	-49.19
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868192	0	33	-1.0	-53.89	273.41	3.55	-50.34
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C1	REAL250004868193	0	36	-1.0	-56.41	305.36	3.83	-52.58
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868194	0	40	-1.0	-51.72	327.33	5.59	-46.13
CSC=CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868195	0	31	-1.0	-52.73	278.36	3.04	-49.69
CCC1CCC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)O1	REAL250004868196	0	40	-1.0	-55.89	322.05	4.14	-51.75
CCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCC1	REAL250004868197	0	42	-1.0	-51.71	320.52	5.77	-45.94
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C(C1CC1)C1CC1	REAL250004868198	0	40	-1.0	-52.72	324.52	5.73	-46.99
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868199	0	36	-1.0	-51.47	290.95	4.05	-47.42
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)N=C1	REAL250004868200	0	35	-1.0	-57.99	298.69	3.24	-54.75
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)O1	REAL250004868201	0	36	-1.0	-53.57	306.49	4.05	-49.52
CCCC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C(C)C	REAL250004868202	0	44	-1.0	-51.62	335.30	5.95	-45.67
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868203	0	44	-1.0	-50.30	341.29	6.19	-44.11
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868204	0	39	-1.0	-50.53	315.16	2.49	-48.04
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868205	0	33	-1.0	-53.65	283.46	3.26	-50.39
CSC(C)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868206	0	36	-1.0	-53.68	303.69	3.87	-49.81
COCCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868207	0	40	-1.0	-52.73	328.54	3.30	-49.43
CCC(SC)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868208	0	36	-1.0	-50.06	304.60	4.02	-46.04
CC1(OCC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250004868209	0	40	-1.0	-55.99	319.88	4.17	-51.82
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCCCO1	REAL250004868210	0	37	-1.0	-56.59	297.30	3.35	-53.24
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250004868211	0	37	-1.0	-54.63	300.09	4.69	-49.94
CCC(C)OCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868212	0	39	-1.0	-55.26	318.75	3.85	-51.41
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868213	0	36	-1.0	-51.57	290.91	4.04	-47.53
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C12CCC(CC1)C2	REAL250004868214	0	40	-1.0	-54.26	312.28	4.91	-49.35
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)COC1	REAL250004868215	0	34	-1.0	-53.46	280.83	1.20	-52.26
CC1CCCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868216	0	39	-1.0	-52.63	307.59	4.58	-48.05
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868217	0	39	-1.0	-55.54	312.01	3.44	-52.10
C#CCCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868218	0	37	-1.0	-51.46	313.41	4.94	-46.52
COCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868219	0	37	-1.0	-56.79	304.26	3.31	-53.48
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)OC=N1	REAL250004868220	0	32	-1.0	-51.37	276.52	-0.32	-51.69
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)O1	REAL250004868221	0	35	-1.0	-52.51	298.52	0.42	-52.09
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868222	0	29	-1.0	-44.85	274.96	3.26	-41.59
CC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)=C1CCCC1	REAL250004868223	0	40	-1.0	-55.07	317.11	5.44	-49.63
C#CCOCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868224	0	35	-1.0	-50.27	304.44	2.67	-47.60
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868225	0	44	-1.0	-52.38	329.80	5.02	-47.36
CC1CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCO1	REAL250004868226	0	40	-1.0	-51.54	318.18	3.00	-48.54
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868227	0	39	-1.0	-53.46	307.67	4.59	-48.87
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CC=[N+]([O-])C=C1	REAL250004868228	0	33	-1.0	-49.86	288.85	3.10	-46.76
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CN=CN=C1	REAL250004868229	0	31	-1.0	-46.93	271.33	2.52	-44.41
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868230	0	41	-1.0	-54.35	313.72	4.26	-50.09
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC12CCOC2	REAL250004868231	0	38	-1.0	-49.65	306.57	2.77	-46.88
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CCOCC1	REAL250004868232	0	35	-1.0	-53.10	288.49	2.29	-50.81
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868233	0	36	-1.0	-50.16	306.86	3.82	-46.34
CC#CCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868234	0	37	-1.0	-54.13	313.74	5.11	-49.02
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCOC1	REAL250004868235	0	37	-1.0	-53.41	296.93	1.95	-51.46
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1C=CCCC1	REAL250004868236	0	37	-1.0	-51.79	297.45	4.55	-47.24
COC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250004868237	0	37	-1.0	-52.30	298.08	2.23	-50.07
CC(=O)NCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868238	0	33	-1.0	-49.07	281.79	-0.22	-49.29
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868239	0	32	-1.0	-46.87	283.51	2.64	-44.23
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCOC1	REAL250004868240	0	40	-1.0	-54.32	312.01	2.74	-51.58
C#CCCCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868241	0	40	-1.0	-53.19	334.91	5.72	-47.47
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868242	0	42	-1.0	-52.25	327.44	5.12	-47.13
COC(C)CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868243	0	39	-1.0	-53.01	317.84	2.70	-50.31
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868244	0	41	-1.0	-51.77	315.71	4.54	-47.23
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868245	0	37	-1.0	-51.00	304.89	2.08	-48.92
C=CCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250004868246	0	40	-1.0	-53.28	314.32	5.49	-47.79
COC1(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250004868247	0	40	-1.0	-53.94	317.02	3.08	-50.86
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868248	0	40	-1.0	-48.67	313.87	2.92	-45.75
C#CCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868249	0	34	-1.0	-53.26	291.91	4.15	-49.11
CC1(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868250	0	36	-1.0	-50.10	294.71	4.11	-45.99
CCC(C)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868251	0	38	-1.0	-51.32	299.59	4.09	-47.23
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCCC1	REAL250004868252	0	42	-1.0	-53.82	318.72	4.94	-48.88
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868253	0	33	-1.0	-53.94	275.06	3.56	-50.38
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868254	0	35	-1.0	-55.09	298.87	3.50	-51.59
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868255	0	37	-1.0	-51.32	310.46	1.91	-49.41
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=CO1	REAL250004868256	0	33	-1.0	-57.37	285.34	3.21	-54.16
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868257	0	33	-1.0	-59.36	281.79	1.58	-57.78
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868258	0	42	-1.0	-53.38	323.18	5.01	-48.37
CC1CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CO1	REAL250004868259	0	37	-1.0	-52.75	298.22	2.20	-50.55
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868260	0	35	-1.0	-52.40	290.40	3.41	-48.99
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868261	0	36	-1.0	-50.32	302.16	3.52	-46.80
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CCCCCC1	REAL250004868262	0	40	-1.0	-56.29	311.31	5.34	-50.95
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868263	0	33	-1.0	-51.57	284.53	3.05	-48.52
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868264	0	35	-1.0	-48.67	300.02	1.85	-46.82
COC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C(C)C	REAL250004868265	0	39	-1.0	-54.23	314.60	3.52	-50.71
CN1CCC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1=O	REAL250004868266	0	37	-1.0	-54.13	306.44	1.96	-52.17
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868267	0	42	-1.0	-52.84	322.99	4.99	-47.85
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CNC(=O)C1	REAL250004868268	0	37	-1.0	-54.54	303.67	0.21	-54.33
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1(F)CCCC1	REAL250004868269	0	36	-1.0	-52.03	292.31	3.99	-48.04
CCC1=NC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=CO1	REAL250004868270	0	35	-1.0	-55.26	302.15	0.43	-54.83
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868271	0	33	-1.0	-52.28	275.68	3.56	-48.72
O=C(CC1C=CCCC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868272	0	40	-1.0	-52.69	315.90	5.23	-47.46
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868273	0	37	-1.0	-61.12	309.33	3.55	-57.57
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868274	0	42	-1.0	-53.01	327.14	5.28	-47.73
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CC=NC=N1	REAL250004868275	0	31	-1.0	-51.63	272.27	2.42	-49.21
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC(F)C1	REAL250004868276	0	36	-1.0	-48.78	293.28	4.05	-44.73
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1(F)CCC1	REAL250004868277	0	33	-1.0	-51.00	275.88	3.46	-47.54
CCOCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868278	0	40	-1.0	-56.86	319.48	4.06	-52.80
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)O1	REAL250004868279	0	40	-1.0	-54.98	314.92	4.30	-50.68
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868280	0	44	-1.0	-54.19	334.81	5.08	-49.11
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1C[C@@H]1C(F)F	REAL250004868281	0	33	-1.0	-55.32	288.07	3.82	-51.50
CCCCC(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868282	0	41	-1.0	-52.49	324.80	4.92	-47.57
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868283	0	32	-1.0	-47.63	274.28	1.30	-46.33
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCCOCC1	REAL250004868284	0	40	-1.0	-50.45	308.56	2.78	-47.67
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868285	0	39	-1.0	-54.66	305.68	3.19	-51.47
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=NC=CS1	REAL250004868286	0	29	-1.0	-54.43	267.13	1.44	-52.99
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868287	0	36	-1.0	-42.82	295.61	3.50	-39.32
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868288	0	39	-1.0	-56.87	308.11	3.16	-53.71
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=CO1	REAL250004868289	0	36	-1.0	-54.44	303.67	3.94	-50.50
O=C(CC1CCCOC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868290	0	40	-1.0	-52.03	314.63	2.96	-49.07
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=CN1C	REAL250004868291	0	37	-1.0	-61.66	305.52	4.52	-57.14
CC1COCCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868292	0	40	-1.0	-51.06	313.60	2.77	-48.29
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=NS1	REAL250004868293	0	32	-1.0	-56.09	288.38	2.66	-53.43
O=C(CCC(F)F)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868294	0	32	-1.0	-50.47	277.29	3.13	-47.34
CC=C(CC)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868295	0	36	-1.0	-55.26	294.12	4.21	-51.05
O=C(CC1OCCO1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868296	0	35	-1.0	-53.03	290.91	1.54	-51.49
COC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250004868297	0	37	-1.0	-53.55	308.92	3.62	-49.93
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=CC=N1	REAL250004868298	0	35	-1.0	-53.23	297.46	3.32	-49.91
CC(C)(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C(F)F	REAL250004868299	0	35	-1.0	-48.72	293.18	3.47	-45.25
COC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCC1	REAL250004868300	0	40	-1.0	-53.10	312.75	2.92	-50.18
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868301	0	37	-1.0	-50.14	298.64	2.22	-47.92
CSC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868302	0	34	-1.0	-51.41	297.10	4.11	-47.30
CCC(C)CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868303	0	41	-1.0	-51.81	321.93	4.81	-47.00
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868304	0	40	-1.0	-49.06	321.16	3.00	-46.06
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868305	0	37	-1.0	-52.34	308.15	2.47	-49.87
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868306	0	39	-1.0	-53.46	309.72	4.53	-48.93
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=CS1	REAL250004868307	0	33	-1.0	-56.94	293.72	4.16	-52.78
CC1=COC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C1C	REAL250004868308	0	36	-1.0	-55.27	301.94	3.68	-51.59
O=C(COC(F)F)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868309	0	30	-1.0	-52.09	267.45	1.70	-50.39
COCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250004868310	0	40	-1.0	-55.38	321.26	3.54	-51.84
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=N1	REAL250004868311	0	32	-1.0	-54.52	279.44	0.52	-54.00
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868312	0	36	-1.0	-57.67	306.62	3.87	-53.80
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC=CCC1	REAL250004868313	0	40	-1.0	-51.31	314.20	4.89	-46.42
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=CS1	REAL250004868314	0	33	-1.0	-54.47	288.44	4.12	-50.35
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868315	0	40	-1.0	-50.84	315.25	5.38	-45.46
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868316	0	36	-1.0	-52.55	297.30	4.33	-48.22
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1(F)F	REAL250004868317	0	30	-1.0	-50.14	265.79	3.08	-47.06
CC(C)(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC1	REAL250004868318	0	42	-1.0	-52.99	322.91	5.02	-47.97
O=C(CSC(F)F)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868319	0	30	-1.0	-50.50	279.35	2.92	-47.58
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868320	0	42	-1.0	-52.52	337.89	5.66	-46.86
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868321	0	38	-1.0	-49.03	312.85	2.78	-46.25
CC(C)CCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868322	0	41	-1.0	-51.78	325.19	4.92	-46.86
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=NSC=C1	REAL250004868323	0	29	-1.0	-55.25	266.42	1.86	-53.39
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868324	0	42	-1.0	-53.23	327.67	5.30	-47.93
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868325	0	35	-1.0	-57.32	303.71	3.56	-53.76
CCC(C)=CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868326	0	36	-1.0	-53.22	293.72	4.16	-49.06
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868327	0	38	-1.0	-54.85	312.36	2.84	-52.01
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868328	0	42	-1.0	-54.18	319.49	5.38	-48.80
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868329	0	36	-1.0	-52.38	292.33	3.69	-48.69
O=C(CSC1CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868330	0	34	-1.0	-53.08	298.20	4.24	-48.84
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1C[C@@H]1C1CC1	REAL250004868331	0	37	-1.0	-52.82	308.03	5.14	-47.68
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=N1	REAL250004868332	0	35	-1.0	-53.15	301.97	1.38	-51.77
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868333	0	39	-1.0	-53.26	312.72	4.39	-48.87
CCC1CC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868334	0	36	-1.0	-51.57	291.60	4.27	-47.30
CC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C(C)(F)F	REAL250004868335	0	35	-1.0	-57.44	290.81	3.56	-53.88
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868336	0	35	-1.0	-48.25	296.09	2.15	-46.10
N#CCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868337	0	33	-1.0	-55.20	285.48	3.37	-51.83
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C(F)=C1CCCC1	REAL250004868338	0	37	-1.0	-50.99	304.54	4.75	-46.24
N#CC1(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868339	0	34	-1.0	-59.95	291.03	3.67	-56.28
CC1=CSC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C1	REAL250004868340	0	33	-1.0	-53.95	294.25	4.10	-49.85
CCCC(OC)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868341	0	39	-1.0	-54.92	313.82	3.55	-51.37
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=N1	REAL250004868342	0	33	-1.0	-61.74	285.29	2.17	-59.57
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868343	0	39	-1.0	-52.33	318.61	5.11	-47.22
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CN=CS1	REAL250004868344	0	29	-1.0	-53.31	266.47	1.61	-51.70
COC(C)(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250004868345	0	40	-1.0	-55.21	313.55	4.22	-50.99
CC1=NC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C(C)O1	REAL250004868346	0	35	-1.0	-55.92	298.67	0.45	-55.47
O=C(CCCC1CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868347	0	39	-1.0	-50.17	318.42	5.22	-44.95
CC(C)(CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250004868348	0	42	-1.0	-48.25	320.68	5.15	-43.10
CC1CC1CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868349	0	36	-1.0	-52.46	295.44	4.30	-48.16
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)N=N1	REAL250004868350	0	32	-1.0	-55.28	280.79	0.69	-54.59
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868351	0	33	-1.0	-53.98	280.55	4.01	-49.97
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868352	0	37	-1.0	-51.75	307.02	4.38	-47.37
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1(F)CCOC1	REAL250004868353	0	34	-1.0	-50.06	283.38	1.39	-48.67
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1(CCF)CC1	REAL250004868354	0	36	-1.0	-50.96	301.63	4.38	-46.58
CC(C)(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250004868355	0	39	-1.0	-52.42	307.77	4.55	-47.87
CC1(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCC1	REAL250004868356	0	42	-1.0	-49.79	321.51	5.13	-44.66
N#CCCCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868357	0	39	-1.0	-56.76	328.48	4.93	-51.83
CCOC1CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868358	0	40	-1.0	-54.22	325.83	3.32	-50.90
CC1CC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868359	0	40	-1.0	-54.20	318.02	5.32	-48.88
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)N=N1	REAL250004868360	0	34	-1.0	-57.27	293.21	2.09	-55.18
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004868361	0	38	-1.0	-56.20	302.08	2.55	-53.65
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868362	0	44	-1.0	-51.41	346.70	5.70	-45.71
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCCO1	REAL250004868363	0	40	-1.0	-51.21	311.46	3.01	-48.20
CC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC1	REAL250004868364	0	39	-1.0	-51.84	310.88	4.71	-47.13
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868365	0	36	-1.0	-61.87	303.73	2.81	-59.06
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868366	0	44	-1.0	-51.82	336.03	5.98	-45.84
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)N(C)N=C1	REAL250004868367	0	36	-1.0	-50.02	298.72	3.32	-46.70
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004868368	0	32	-1.0	-45.74	283.72	3.25	-42.49
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC2C=CC1C2	REAL250004868369	0	38	-1.0	-52.41	300.40	4.82	-47.59
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC2CC2C1	REAL250004868370	0	40	-1.0	-51.62	313.11	5.30	-46.32
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC12CC2	REAL250004868371	0	34	-1.0	-54.31	286.03	4.34	-49.97
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1(F)F	REAL250004868372	0	33	-1.0	-52.65	284.21	3.73	-48.92
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C(F)=C1CCC1	REAL250004868373	0	34	-1.0	-51.84	289.27	4.17	-47.67
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868374	0	42	-1.0	-52.30	321.02	5.21	-47.09
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1F	REAL250004868375	0	33	-1.0	-47.57	280.24	3.64	-43.93
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868376	0	39	-1.0	-51.71	308.66	4.21	-47.50
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC2(CCC2)C1	REAL250004868377	0	40	-1.0	-53.65	318.65	5.22	-48.43
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=N1	REAL250004868378	0	36	-1.0	-61.97	306.58	3.03	-58.94
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1(F)CC1	REAL250004868379	0	30	-1.0	-49.51	260.98	2.94	-46.57
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868380	0	40	-1.0	-52.88	322.72	5.37	-47.51
COC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868381	0	34	-1.0	-51.50	283.54	2.12	-49.38
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC(=O)C1	REAL250004868382	0	35	-1.0	-49.58	290.09	3.06	-46.52
COCC1(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868383	0	40	-1.0	-52.54	326.57	3.30	-49.24
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=N1	REAL250004868384	0	36	-1.0	-60.32	305.81	2.86	-57.46
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1(CF)CCC1	REAL250004868385	0	36	-1.0	-49.09	291.99	3.98	-45.11
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)O1	REAL250004868386	0	34	-1.0	-53.22	295.73	2.91	-50.31
N#CCCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868387	0	36	-1.0	-51.77	306.98	4.15	-47.62
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1(CF)CC1	REAL250004868388	0	33	-1.0	-56.01	277.59	3.95	-52.06
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868389	0	42	-1.0	-51.71	326.79	5.25	-46.46
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1C[C@H]1C1CCC1	REAL250004868390	0	40	-1.0	-54.89	323.22	5.61	-49.28
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@]12C[C@H]1COC2	REAL250004868391	0	35	-1.0	-55.44	290.00	2.07	-53.37
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868392	0	41	-1.0	-53.93	319.29	4.55	-49.38
CC(=CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C(C)(C)C	REAL250004868393	0	42	-1.0	-53.80	326.70	5.05	-48.75
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC2CC2C1	REAL250004868394	0	37	-1.0	-51.91	298.12	4.73	-47.18
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCCC2CC21	REAL250004868395	0	40	-1.0	-52.10	313.03	5.21	-46.89
CC1=C(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)OC=C1	REAL250004868396	0	36	-1.0	-53.11	305.13	3.87	-49.24
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868397	0	39	-1.0	-52.57	308.59	4.35	-48.22
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868398	0	40	-1.0	-56.08	314.12	4.22	-51.86
O=C(COCC(F)F)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868399	0	33	-1.0	-60.21	290.72	2.61	-57.60
CCCC=CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868400	0	36	-1.0	-53.69	298.88	4.30	-49.39
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=NC=CC=C1F	REAL250004868401	0	32	-1.0	-61.99	281.83	2.67	-59.32
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868402	0	33	-1.0	-55.24	283.04	3.06	-52.18
COCC(OC)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868403	0	37	-1.0	-52.77	306.16	1.56	-51.21
COC1CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868404	0	37	-1.0	-54.26	303.94	2.36	-51.90
CCOC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250004868405	0	40	-1.0	-53.14	327.93	4.78	-48.36
CC(CF)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868406	0	32	-1.0	-46.74	269.47	2.86	-43.88
O=C(CC1=CSC=N1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868407	0	32	-1.0	-56.66	286.22	2.29	-54.37
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1COC(=O)N1	REAL250004868408	0	32	-1.0	-51.04	275.55	-1.33	-52.37
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868409	0	36	-1.0	-50.52	305.74	4.66	-45.86
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868409	1	37	0.0	-44.87	308.10	5.14	-39.73
CCOC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250004868410	0	40	-1.0	-51.92	321.01	3.15	-48.77
COC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC1	REAL250004868411	0	40	-1.0	-56.29	317.53	4.05	-52.24
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1[C@@H]2COC[C@@H]21	REAL250004868412	0	35	-1.0	-52.42	289.58	2.25	-50.17
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1C[C@H]2C[C@H]2C1	REAL250004868413	0	37	-1.0	-51.76	298.53	4.71	-47.05
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC2(CC2)C1	REAL250004868414	0	37	-1.0	-52.38	302.48	4.74	-47.64
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868415	0	36	-1.0	-54.33	305.77	3.00	-51.33
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868416	0	32	-1.0	-50.13	276.81	2.48	-47.65
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868417	0	35	-1.0	-50.53	298.29	3.22	-47.31
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1CCC(=O)O1	REAL250004868418	0	33	-1.0	-57.28	282.16	3.26	-54.02
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C12CC1CCCC2	REAL250004868419	0	40	-1.0	-54.53	313.32	5.21	-49.32
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868420	0	39	-1.0	-56.82	311.43	3.43	-53.39
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC(C2CC2)C1	REAL250004868421	0	40	-1.0	-52.11	323.75	5.58	-46.53
CC1C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1C1CC1	REAL250004868422	0	40	-1.0	-52.40	319.99	5.62	-46.78
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCCC12CC2	REAL250004868423	0	40	-1.0	-53.67	317.55	5.17	-48.50
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868424	0	39	-1.0	-49.05	314.85	3.83	-45.22
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CC=CN=N1	REAL250004868425	0	31	-1.0	-55.60	272.28	1.51	-54.09
CC1CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C(C)O1	REAL250004868426	0	40	-1.0	-51.44	315.75	2.81	-48.63
COCC=CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868427	0	34	-1.0	-54.93	289.65	1.80	-53.13
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=CO1	REAL250004868428	0	31	-1.0	-47.54	284.96	2.94	-44.60
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868429	0	32	-1.0	-56.48	277.16	2.29	-54.19
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868430	0	40	-1.0	-54.38	325.57	5.78	-48.60
CN1N=NC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=N1	REAL250004868431	0	31	-1.0	-54.52	275.11	0.09	-54.43
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)O1	REAL250004868432	0	35	-1.0	-53.31	301.22	0.69	-52.62
CC1=COC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C1	REAL250004868433	0	33	-1.0	-54.89	285.74	3.09	-51.80
O=C(CC1CCNC1=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868434	0	37	-1.0	-65.40	302.57	1.62	-63.78
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868435	0	36	-1.0	-53.29	300.04	-0.06	-53.35
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)NC=N1	REAL250004868436	0	33	-1.0	-52.39	280.56	2.43	-49.96
CCCC(CC)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868437	0	41	-1.0	-51.60	318.10	5.41	-46.19
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1C2(CC2)C12CC2	REAL250004868438	0	38	-1.0	-54.47	319.25	5.85	-48.62
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC=CCC1	REAL250004868439	0	40	-1.0	-51.11	311.94	5.15	-45.96
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC(=O)N1	REAL250004868440	0	37	-1.0	-49.27	305.08	0.60	-48.67
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868441	0	40	-1.0	-52.56	327.60	5.90	-46.66
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868442	0	39	-1.0	-49.30	304.99	4.28	-45.02
O=C(COC1CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868443	0	34	-1.0	-55.53	288.03	3.09	-52.44
CC1COC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868444	0	37	-1.0	-56.65	299.31	3.25	-53.40
C=C1CCC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868445	0	40	-1.0	-51.15	318.33	5.09	-46.06
CC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CCCO1	REAL250004868446	0	40	-1.0	-59.08	316.25	3.78	-55.30
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1(C2CC2)CCC1	REAL250004868447	0	40	-1.0	-53.39	313.21	5.58	-47.81
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1(C2CC2)CC1	REAL250004868448	0	37	-1.0	-52.16	298.49	5.03	-47.13
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868449	0	36	-1.0	-58.05	309.55	3.55	-54.50
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868450	0	40	-1.0	-52.32	316.10	5.05	-47.27
C#CCSCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868451	0	32	-1.0	-54.11	293.44	3.94	-50.17
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=NC=CC=N1	REAL250004868452	0	31	-1.0	-61.53	272.88	1.80	-59.73
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1C2CCC(=O)C21	REAL250004868453	0	36	-1.0	-49.69	292.13	3.65	-46.04
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868454	0	40	-1.0	-50.58	329.46	3.62	-46.96
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868455	0	32	-1.0	-49.27	278.80	2.49	-46.78
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868456	0	34	-1.0	-47.06	294.75	2.25	-44.81
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@]12C[C@H]1CCC2	REAL250004868457	0	37	-1.0	-54.39	299.76	4.69	-49.70
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868458	0	40	-1.0	-51.25	315.76	5.24	-46.01
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=CCC1	REAL250004868459	0	37	-1.0	-52.57	298.16	4.43	-48.14
CCCCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868460	0	42	-1.0	-53.67	337.81	5.79	-47.88
CC1=CC(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=NO1	REAL250004868461	0	35	-1.0	-59.87	299.27	3.26	-56.61
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C1	REAL250004868462	0	35	-1.0	-53.12	300.00	3.26	-49.86
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868463	0	39	-1.0	-50.52	315.30	4.66	-45.86
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868464	0	40	-1.0	-49.16	321.10	3.00	-46.16
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868465	0	37	-1.0	-52.80	303.22	2.04	-50.76
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CC=C(F)O1	REAL250004868466	0	30	-1.0	-48.21	270.29	2.52	-45.69
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC=CC1	REAL250004868467	0	37	-1.0	-52.56	297.85	4.43	-48.13
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)COC1	REAL250004868468	0	40	-1.0	-51.45	312.84	2.58	-48.87
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)N=N1	REAL250004868469	0	35	-1.0	-63.47	299.83	1.64	-61.83
C[C@@H](C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)N1C=NN=N1	REAL250004868470	0	34	-1.0	-51.71	291.13	2.09	-49.62
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868471	0	36	-1.0	-52.42	302.75	0.40	-52.02
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004868472	0	38	-1.0	-52.22	305.87	2.94	-49.28
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868473	0	42	-1.0	-52.04	336.26	5.57	-46.47
COC1CCCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868474	0	40	-1.0	-52.87	320.45	3.01	-49.86
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC2CCCC21	REAL250004868475	0	40	-1.0	-53.76	313.02	5.13	-48.63
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CCCOCC1	REAL250004868476	0	38	-1.0	-53.23	304.34	3.00	-50.23
CC1(CCC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868477	0	39	-1.0	-51.82	312.15	4.83	-46.99
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC1F	REAL250004868478	0	33	-1.0	-57.30	275.71	3.42	-53.88
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868479	0	35	-1.0	-50.13	300.61	3.08	-47.05
COC1(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868480	0	37	-1.0	-54.98	305.87	3.09	-51.89
CC1=NSC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C1	REAL250004868481	0	32	-1.0	-48.95	289.16	2.65	-46.30
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1C[C@H]1CF	REAL250004868482	0	33	-1.0	-54.60	282.46	3.69	-50.91
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868483	0	35	-1.0	-47.19	288.56	3.38	-43.81
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC=CCO1	REAL250004868484	0	35	-1.0	-54.25	289.88	3.23	-51.02
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868485	0	36	-1.0	-50.34	297.60	4.24	-46.10
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868486	0	39	-1.0	-51.74	320.55	4.86	-46.88
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868487	0	31	-1.0	-46.01	275.28	3.32	-42.69
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868488	0	34	-1.0	-53.60	293.73	3.26	-50.34
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868489	0	31	-1.0	-58.75	270.98	3.19	-55.56
C=C(C)CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868490	0	36	-1.0	-51.44	299.05	4.08	-47.36
CCC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C(C)C	REAL250004868491	0	41	-1.0	-50.62	313.54	5.20	-45.42
CC(=CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C(C)C	REAL250004868492	0	39	-1.0	-53.32	310.26	4.64	-48.68
O=C(CCC1=CON=C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868493	0	35	-1.0	-48.68	300.20	3.29	-45.39
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1C2CCOCC21	REAL250004868494	0	38	-1.0	-53.29	307.63	3.02	-50.27
CC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)=C1CC1	REAL250004868495	0	34	-1.0	-54.15	288.68	4.44	-49.71
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)OC=N1	REAL250004868496	0	35	-1.0	-51.80	298.00	0.41	-51.39
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)N=CS1	REAL250004868497	0	32	-1.0	-56.48	284.19	2.06	-54.42
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868498	0	42	-1.0	-53.66	324.69	4.87	-48.79
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC(F)C1	REAL250004868499	0	33	-1.0	-51.69	277.11	3.48	-48.21
CCC(F)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868500	0	32	-1.0	-50.38	270.68	2.96	-47.42
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868501	0	39	-1.0	-54.63	309.42	4.55	-50.08
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868502	0	37	-1.0	-60.58	308.52	3.72	-56.86
C#CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCC1	REAL250004868503	0	38	-1.0	-53.19	313.39	4.93	-48.26
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC(C#N)C1	REAL250004868504	0	37	-1.0	-46.63	310.40	4.29	-42.34
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868505	0	36	-1.0	-52.97	303.36	2.59	-50.38
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCO1	REAL250004868506	0	35	-1.0	-52.00	288.47	2.74	-49.26
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868507	0	37	-1.0	-56.45	306.45	5.32	-51.13
NC(=O)CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868508	0	33	-1.0	-51.94	280.81	-1.08	-53.02
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868509	0	37	-1.0	-50.90	306.72	0.62	-50.28
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1F	REAL250004868510	0	30	-1.0	-57.37	258.34	2.97	-54.40
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868511	0	31	-1.0	-51.36	274.11	1.27	-50.09
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868512	0	39	-1.0	-51.80	316.65	4.86	-46.94
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC(=O)C1	REAL250004868513	0	38	-1.0	-54.52	308.46	3.56	-50.96
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868514	0	44	-1.0	-51.92	335.17	5.36	-46.56
O=C(C=CC1CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868515	0	34	-1.0	-54.23	288.26	4.33	-49.90
CN1N=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=C1F	REAL250004868516	0	33	-1.0	-54.71	290.65	2.16	-52.55
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C(F)CC1CC1	REAL250004868517	0	36	-1.0	-49.31	303.36	4.47	-44.84
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1COC(=O)N1	REAL250004868518	0	32	-1.0	-49.21	276.23	-1.30	-50.51
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1COC(=O)N1	REAL250004868519	0	32	-1.0	-49.20	276.25	-1.30	-50.50
CCC(CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250004868520	0	42	-1.0	-49.78	329.28	5.49	-44.29
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868521	0	37	-1.0	-55.58	304.05	5.04	-50.54
O=C(CCOC1CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868522	0	37	-1.0	-48.11	309.71	2.92	-45.19
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868523	0	35	-1.0	-48.40	301.87	0.27	-48.13
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC(F)C1	REAL250004868524	0	36	-1.0	-58.13	293.89	3.99	-54.14
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868525	0	42	-1.0	-52.96	326.45	5.12	-47.84
CCSC(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868526	0	36	-1.0	-54.35	306.21	3.98	-50.37
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868527	0	42	-1.0	-53.65	327.29	5.10	-48.55
CC(CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C(F)F	REAL250004868528	0	35	-1.0	-50.15	292.77	3.65	-46.50
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868529	0	33	-1.0	-53.94	275.06	3.56	-50.38
CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=NS1	REAL250004868530	0	32	-1.0	-47.10	284.56	2.87	-44.23
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=N1	REAL250004868531	0	35	-1.0	-66.06	300.48	3.68	-62.38
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868532	0	38	-1.0	-50.88	308.05	4.15	-46.73
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868533	0	33	-1.0	-49.56	294.47	3.95	-45.61
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868534	0	42	-1.0	-51.36	327.95	5.36	-46.00
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868535	0	42	-1.0	-51.93	334.36	5.72	-46.21
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868536	0	42	0.0	-54.26	324.89	4.43	-49.83
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868536	1	42	0.0	-41.78	318.58	4.61	-37.17
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868537	0	42	-1.0	-49.59	325.48	4.98	-44.61
CCC(CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)OC	REAL250004868538	0	39	-1.0	-53.01	311.82	3.27	-49.74
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868539	0	38	-1.0	-45.49	310.06	3.46	-42.03
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868540	0	39	-1.0	-54.63	315.48	4.85	-49.78
CC12CC(C(=O)[N-]S(=O)(=O)C3CC4C=CC3C4)(C1)CO2	REAL250004868541	0	38	-1.0	-50.05	309.80	2.55	-47.50
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C12CC(C1)CO2	REAL250004868542	0	35	-1.0	-54.23	287.89	2.06	-52.17
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1CC=CCC1	REAL250004868543	0	37	-1.0	-51.21	297.76	4.54	-46.67
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868544	0	35	-1.0	-52.15	293.77	3.24	-48.91
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868545	0	42	-1.0	-52.91	331.87	5.33	-47.58
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868546	0	34	-1.0	-50.37	292.36	3.13	-47.24
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868547	0	36	-1.0	-44.72	300.60	3.49	-41.23
CC12CC(C(=O)[N-]S(=O)(=O)C3CC4C=CC3C4)(C1)OC2	REAL250004868548	0	38	-1.0	-55.06	310.04	2.53	-52.53
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868549	0	36	-1.0	-49.67	297.29	4.06	-45.61
CCSCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868550	0	33	-1.0	-53.09	287.66	3.41	-49.68
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)O1	REAL250004868551	0	37	-1.0	-57.43	300.54	3.35	-54.08
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C12CCC(CO1)C2	REAL250004868552	0	38	-1.0	-54.95	304.15	2.64	-52.31
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC2(CC2F)C1	REAL250004868553	0	37	-1.0	-53.23	308.55	4.91	-48.32
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868554	0	37	-1.0	-48.17	308.58	4.29	-43.88
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868555	0	40	-1.0	-51.22	315.86	5.23	-45.99
CC1=CCC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250004868556	0	40	-1.0	-51.39	318.36	5.16	-46.23
CC[C@H](CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C(C)C	REAL250004868557	0	44	-1.0	-50.63	332.16	5.08	-45.55
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868558	0	37	-1.0	-51.90	297.58	4.77	-47.13
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868559	0	38	-1.0	-54.45	313.95	2.96	-51.49
CCC=CC=CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868560	0	37	-1.0	-54.16	312.56	4.95	-49.21
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868561	0	37	-1.0	-52.33	298.74	4.66	-47.67
O=C(CCCCCF)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868562	0	38	-1.0	-52.71	314.22	4.56	-48.15
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC(=O)CO1	REAL250004868563	0	33	-1.0	-51.50	281.80	1.67	-49.83
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868564	0	34	-1.0	-53.40	293.56	1.56	-51.84
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868565	0	35	-1.0	-51.21	298.18	1.41	-49.80
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@]12C[C@H]1[C@H](F)C2	REAL250004868566	0	34	-1.0	-55.40	289.40	4.20	-51.20
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=NC=C(F)C=N1	REAL250004868567	0	31	-1.0	-54.01	279.31	1.87	-52.14
CC1=NN(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)N=N1	REAL250004868568	0	34	-1.0	-52.67	296.12	1.14	-51.53
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868569	0	40	-1.0	-51.45	315.47	5.39	-46.06
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CCCOC1	REAL250004868570	0	35	-1.0	-52.65	288.51	2.30	-50.35
C=CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250004868571	0	37	-1.0	-53.26	298.89	4.72	-48.54
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C12CCC(C1)OC2	REAL250004868572	0	38	-1.0	-52.29	303.29	2.51	-49.78
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CC4C=CC3C4)C[C@H]12	REAL250004868573	0	37	-1.0	-55.57	301.83	4.69	-50.88
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1COC(=O)O1	REAL250004868574	0	31	-1.0	-50.89	272.43	2.43	-48.46
CC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CCOC1	REAL250004868575	0	40	-1.0	-49.26	315.25	2.63	-46.63
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868576	0	33	-1.0	-53.04	276.72	2.08	-50.96
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004868577	0	37	-1.0	-52.21	297.26	4.63	-47.58
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C1	REAL250004868578	0	35	-1.0	-58.48	298.77	3.27	-55.21
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868579	0	40	-1.0	-57.72	313.15	3.53	-54.19
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=NN1C	REAL250004868580	0	36	-1.0	-63.70	303.51	2.69	-61.01
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CC4C=CC3C4)C[C@@H]12	REAL250004868581	0	38	-1.0	-57.54	316.07	3.14	-54.40
CC1(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCO1	REAL250004868582	0	40	-1.0	-56.15	313.87	3.79	-52.36
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868583	0	40	-1.0	-51.19	324.06	5.56	-45.63
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868584	0	44	-1.0	-53.02	338.19	5.37	-47.65
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1CC1(F)F	REAL250004868585	0	30	-1.0	-51.76	265.17	3.06	-48.70
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1CC1(F)F	REAL250004868586	0	30	-1.0	-49.39	267.52	3.02	-46.37
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CC4C=CC3C4)C[C@@H]12	REAL250004868587	0	37	-1.0	-56.14	303.04	4.73	-51.41
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1CCC(=O)O1	REAL250004868588	0	33	-1.0	-57.42	282.19	3.25	-54.17
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C(F)C1CCC1	REAL250004868589	0	36	-1.0	-51.16	294.94	4.20	-46.96
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C12CC(C1)OC2	REAL250004868590	0	35	-1.0	-49.97	288.12	1.91	-48.06
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)[C@H]1C	REAL250004868591	0	36	-1.0	-52.58	285.91	4.21	-48.37
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868592	0	37	-1.0	-55.01	295.25	2.03	-52.98
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1C[C@@H]1C(F)F	REAL250004868593	0	33	-1.0	-49.70	281.43	3.79	-45.91
N#CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC(=O)C1	REAL250004868594	0	33	-1.0	-47.89	292.60	2.64	-45.25
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868595	0	39	-1.0	-53.29	319.15	4.16	-49.13
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868596	0	38	-1.0	-52.23	310.12	3.80	-48.43
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=CCCC1	REAL250004868597	0	40	-1.0	-51.73	314.05	4.98	-46.75
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1(C2CCC2)CC1	REAL250004868598	0	40	-1.0	-55.97	315.78	5.36	-50.61
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868599	0	38	-1.0	-51.41	308.67	4.18	-47.23
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868600	0	32	-1.0	-56.71	277.71	4.00	-52.71
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250004868601	0	42	0.0	-56.93	329.26	4.55	-52.38
C#CCOCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868602	0	32	-1.0	-56.62	283.49	2.84	-53.78
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868603	0	32	-1.0	-53.26	277.17	4.01	-49.25
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1CC(=O)N1	REAL250004868604	0	31	-1.0	-49.63	268.26	-1.53	-51.16
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1C2C3CC1CC32	REAL250004868605	0	38	-1.0	-55.63	300.77	5.03	-50.60
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250004868606	0	37	-1.0	-52.85	305.80	4.82	-48.03
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=CN1C	REAL250004868607	0	37	-1.0	-64.68	309.05	4.49	-60.19
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)O1	REAL250004868608	0	32	-1.0	-52.11	280.56	-0.15	-52.26
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=C1	REAL250004868609	0	27	-1.0	-43.40	273.28	-4.43	-47.83
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004868610	0	25	-1.0	-45.60	260.73	-4.76	-50.36
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004868611	0	25	-1.0	-42.75	251.19	-4.26	-47.01
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=C1	REAL250004868612	0	28	-1.0	-45.72	278.31	-2.65	-48.37
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868613	0	30	-1.0	-41.10	278.89	-3.67	-44.77
CCCCCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868614	0	33	-1.0	-41.28	305.17	-2.72	-44.00
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)C=CO1	REAL250004868615	0	28	-1.0	-44.84	279.05	-3.95	-48.79
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)=C1	REAL250004868616	0	32	-1.0	-43.14	296.04	-2.51	-45.65
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004868617	0	25	-1.0	-45.69	261.05	-4.76	-50.45
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004868618	0	28	-1.0	-42.75	267.39	-3.76	-46.51
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004868619	0	31	-1.0	-42.39	285.04	-3.16	-45.55
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868620	0	33	-1.0	-40.21	293.86	-3.16	-43.37
CCOCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868621	0	28	-1.0	-43.72	275.25	-4.70	-48.42
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868622	0	28	-1.0	-43.45	270.16	-3.74	-47.19
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868623	0	33	-1.0	-41.43	301.24	-2.98	-44.41
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)C=N1	REAL250004868624	0	28	-1.0	-45.21	282.72	-4.98	-50.19
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)=C1	REAL250004868625	0	32	-1.0	-42.03	294.73	-2.62	-44.65
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868626	0	29	-1.0	-46.01	282.39	-2.81	-48.82
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868627	0	28	-1.0	-43.46	282.18	-4.03	-47.49
COCCCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868628	0	31	-1.0	-42.95	295.84	-5.21	-48.16
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868629	0	31	-1.0	-44.27	295.47	-4.00	-48.27
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868630	0	29	-1.0	-50.22	283.66	-4.19	-54.41
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868631	0	28	-1.0	-42.42	267.11	-3.55	-45.97
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868632	0	33	-1.0	-41.26	295.19	-2.48	-43.74
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)O1	REAL250004868633	0	28	-1.0	-46.09	282.65	-3.93	-50.02
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)OC=C1	REAL250004868634	0	28	-1.0	-46.04	278.62	-4.07	-50.11
CSCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868635	0	25	-1.0	-42.48	263.73	-4.61	-47.09
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868636	0	30	-1.0	-41.91	279.34	-3.74	-45.65
CSCCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868637	0	28	-1.0	-39.53	285.41	-3.81	-43.34
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868638	0	30	-1.0	-42.27	281.10	-3.85	-46.12
CC(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868639	0	27	-1.0	-41.61	261.22	-4.38	-45.99
CCCCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868640	0	30	-1.0	-41.35	283.67	-3.50	-44.85
CCCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868641	0	27	-1.0	-41.28	262.17	-4.28	-45.56
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004868642	0	28	-1.0	-41.84	271.61	-3.50	-45.34
CC(=CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1)C1CC1	REAL250004868643	0	32	-1.0	-43.26	298.26	-2.30	-45.56
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)=C1	REAL250004868644	0	32	-1.0	-44.68	296.10	-2.43	-47.11
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868645	0	28	-1.0	-44.00	273.62	-4.96	-48.96
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868646	0	28	-1.0	-44.00	273.62	-4.96	-48.96
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868647	0	31	-1.0	-43.98	295.52	-3.96	-47.94
CCCOCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868648	0	31	-1.0	-43.58	296.75	-3.90	-47.48
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868649	0	31	-1.0	-43.87	294.69	-4.12	-47.99
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868650	0	28	-1.0	-40.98	277.24	-4.50	-45.48
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868651	0	33	-1.0	-42.95	295.33	-3.36	-46.31
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868652	0	31	-1.0	-43.34	293.48	-4.42	-47.76
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868653	0	31	-1.0	-44.14	291.68	-2.86	-47.00
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004868654	0	24	-1.0	-46.94	255.56	-8.24	-55.18
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868655	0	31	-1.0	-39.94	294.05	-5.28	-45.22
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868656	0	29	-1.0	-43.84	288.15	-4.12	-47.96
C=CCCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868657	0	28	-1.0	-41.00	274.98	-3.72	-44.72
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004868658	0	31	-1.0	-41.30	293.79	-2.71	-44.01
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868659	0	33	-1.0	-41.55	295.24	-3.19	-44.74
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868660	0	31	-1.0	-45.05	287.12	-4.52	-49.57
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868661	0	33	-1.0	-42.04	300.84	-2.99	-45.03
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004868662	0	29	-1.0	-42.12	276.22	-3.28	-45.40
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004868663	0	31	-1.0	-42.05	288.59	-2.98	-45.03
CCC=CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868664	0	28	-1.0	-43.32	275.34	-3.68	-47.00
CCC1(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)CC1	REAL250004868665	0	31	-1.0	-44.27	293.52	-3.07	-47.34
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004868666	0	27	-1.0	-43.80	268.43	-5.18	-48.98
CC(C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1)C1CC1	REAL250004868667	0	31	-1.0	-41.76	291.17	-2.91	-44.67
CCOCCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868668	0	31	-1.0	-39.79	296.20	-5.01	-44.80
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)CCC1	REAL250004868669	0	31	-1.0	-43.53	285.93	-3.22	-46.75
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868670	0	31	-1.0	-41.33	296.48	-2.94	-44.27
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004868671	0	29	-1.0	-44.93	278.73	-3.16	-48.09
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)=C1	REAL250004868672	0	29	-1.0	-50.27	287.48	-3.14	-53.41
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004868673	0	29	-1.0	-44.86	279.85	-3.05	-47.91
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868674	0	28	-1.0	-44.37	271.10	-3.68	-48.05
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=C1	REAL250004868675	0	32	-1.0	-43.77	298.50	-2.32	-46.09
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)C1	REAL250004868676	0	31	-1.0	-42.79	288.40	-3.11	-45.90
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)CC1	REAL250004868677	0	28	-1.0	-43.27	270.89	-3.59	-46.86
CSC=CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868678	0	26	-1.0	-42.58	276.32	-4.13	-46.71
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868679	0	31	-1.0	-42.71	287.79	-3.05	-45.76
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=C1	REAL250004868680	0	28	-1.0	-43.89	281.43	-3.93	-47.82
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)CCC1	REAL250004868681	0	32	-1.0	-44.58	294.98	-2.49	-47.07
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868682	0	31	-1.0	-42.74	287.79	-3.05	-45.79
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)COC1	REAL250004868683	0	29	-1.0	-39.67	277.85	-5.93	-45.60
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868684	0	32	-1.0	-41.57	310.95	-2.20	-43.77
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=C1	REAL250004868685	0	26	-1.0	-38.88	268.22	-4.64	-43.52
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868686	0	32	-1.0	-43.80	311.28	-2.02	-45.82
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=C1	REAL250004868687	0	32	-1.0	-42.71	294.29	-2.60	-45.31
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868688	0	28	-1.0	-40.46	279.35	-7.36	-47.82
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868689	0	29	-1.0	-42.83	289.45	-2.98	-45.81
CC1(CC(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)CC1	REAL250004868690	0	31	-1.0	-41.59	291.88	-3.03	-44.62
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868691	0	33	-1.0	-41.26	297.13	-3.01	-44.27
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868692	0	28	-1.0	-43.24	272.57	-3.59	-46.83
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)=CO1	REAL250004868693	0	28	-1.0	-45.61	282.95	-3.93	-49.54
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=C1	REAL250004868694	0	28	-1.0	-49.05	279.77	-5.61	-54.66
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868695	0	30	-1.0	-39.68	283.15	-3.64	-43.32
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=C1	REAL250004868696	0	28	-1.0	-43.31	281.42	-4.10	-47.41
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868697	0	28	-1.0	-43.26	272.57	-3.59	-46.85
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=C1	REAL250004868698	0	26	-1.0	-43.54	269.14	-4.75	-48.29
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1	REAL250004868699	0	28	-1.0	-41.60	273.86	-3.72	-45.32
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)CCC(F)F)=C1	REAL250004868700	0	27	-1.0	-40.93	274.83	-4.01	-44.94
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868701	0	31	-1.0	-42.94	290.71	-2.83	-45.77
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)COC(F)F)=C1	REAL250004868702	0	25	-1.0	-42.19	264.99	-5.30	-47.49
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868703	0	31	-1.0	-43.19	293.97	-2.82	-46.01
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=C1	REAL250004868704	0	25	-1.0	-41.40	264.19	-4.11	-45.51
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868705	0	31	-1.0	-43.13	291.68	-2.97	-46.10
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868706	0	31	-1.0	-42.08	289.86	-3.45	-45.53
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=C1	REAL250004868707	0	32	-1.0	-43.41	304.87	-2.01	-45.42
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868708	0	31	-1.0	-42.74	288.50	-2.82	-45.56
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868709	0	28	-1.0	-45.45	283.02	-3.76	-49.21
N#CC1(CC(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)CC1	REAL250004868710	0	29	-1.0	-49.80	288.66	-3.42	-53.22
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)=N1	REAL250004868711	0	28	-1.0	-52.11	282.17	-5.00	-57.11
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868712	0	31	-1.0	-41.84	290.95	-2.87	-44.71
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868713	0	28	-1.0	-44.50	277.44	-3.14	-47.64
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868714	0	32	-1.0	-41.32	304.56	-2.76	-44.08
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004868715	0	29	-1.0	-43.75	283.64	-2.79	-46.54
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)CC1F	REAL250004868716	0	28	-1.0	-47.16	275.58	-3.49	-50.65
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004868717	0	25	-1.0	-41.52	257.85	-4.21	-45.73
COC1(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)CC1	REAL250004868718	0	29	-1.0	-42.03	281.52	-5.08	-47.11
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1	REAL250004868719	0	28	-1.0	-46.30	275.08	-3.19	-49.49
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=C1	REAL250004868720	0	32	-1.0	-43.26	293.95	-2.44	-45.70
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868721	0	31	-1.0	-43.10	296.84	-2.90	-46.00
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868722	0	28	-1.0	-45.72	279.90	-4.07	-49.79
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868723	0	27	-1.0	-37.60	267.01	-4.27	-41.87
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=C1	REAL250004868724	0	32	-1.0	-42.50	295.10	-2.42	-44.92
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=C1	REAL250004868725	0	32	-1.0	-42.42	299.76	-2.37	-44.79
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=C1	REAL250004868726	0	26	-1.0	-47.67	269.19	-5.64	-53.31
COCC=CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868727	0	29	-1.0	-44.16	287.61	-5.40	-49.56
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)=C1	REAL250004868728	0	28	-1.0	-45.62	282.63	-4.06	-49.68
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)NC=N1	REAL250004868729	0	28	-1.0	-43.61	277.43	-4.70	-48.31
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004868730	0	29	-1.0	-44.55	285.62	-3.91	-48.46
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=C1	REAL250004868731	0	32	-1.0	-43.54	295.35	-2.04	-45.58
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=C1	REAL250004868732	0	26	-1.0	-51.85	269.77	-5.36	-57.21
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=C1	REAL250004868733	0	32	-1.0	-44.96	296.65	-2.48	-47.44
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)C=CCC1	REAL250004868734	0	32	-1.0	-43.39	296.13	-2.74	-46.13
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)CC=CC1	REAL250004868735	0	32	-1.0	-42.65	295.83	-2.75	-45.40
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CCC2F)=C1	REAL250004868736	0	28	-1.0	-46.59	273.17	-3.72	-50.31
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1	REAL250004868737	0	28	-1.0	-45.35	279.21	-3.45	-48.80
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868738	0	30	-1.0	-37.82	286.10	-3.76	-41.58
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868739	0	26	-1.0	-38.90	272.18	-3.84	-42.74
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868740	0	26	-1.0	-50.39	268.17	-3.96	-54.35
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868741	0	31	-1.0	-41.05	296.59	-3.05	-44.10
CC(C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1)=C1CC1	REAL250004868742	0	29	-1.0	-44.97	285.57	-2.72	-47.69
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1	REAL250004868743	0	28	-1.0	-39.50	273.48	-3.67	-43.17
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868744	0	27	-1.0	-40.52	268.64	-4.24	-44.76
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868745	0	28	-1.0	-42.93	278.35	-8.21	-51.14
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004868746	0	25	-1.0	-39.06	257.98	-4.16	-43.22
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004868747	0	29	-1.0	-43.44	286.23	-2.86	-46.30
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868748	0	32	-1.0	-44.42	302.02	-2.15	-46.57
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868749	0	28	-1.0	-43.24	272.57	-3.59	-46.83
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=C1	REAL250004868750	0	32	-1.0	-42.04	294.61	-2.62	-44.66
CCSCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868751	0	28	-1.0	-42.65	285.20	-3.72	-46.37
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=C1	REAL250004868752	0	32	-1.0	-42.87	294.45	-2.34	-45.21
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868753	0	32	-1.0	-43.54	310.52	-2.23	-45.77
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=C1	REAL250004868754	0	32	-1.0	-42.15	296.72	-2.52	-44.67
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)CCC1	REAL250004868755	0	32	-1.0	-44.27	295.71	-2.46	-46.73
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC(C(N)=O)=NO3)C[C@H]12	REAL250004868756	0	32	-1.0	-44.47	299.30	-2.46	-46.93
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868757	0	28	-1.0	-44.01	273.62	-4.96	-48.97
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=C1	REAL250004868758	0	32	-1.0	-43.75	289.87	-2.59	-46.34
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=C1	REAL250004868759	0	25	-1.0	-41.90	262.68	-4.06	-45.96
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=C1	REAL250004868760	0	25	-1.0	-41.87	262.68	-4.06	-45.93
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC(C(N)=O)=NO3)C[C@@H]12	REAL250004868761	0	32	-1.0	-44.95	300.64	-2.42	-47.37
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)[C@H]1C	REAL250004868762	0	31	-1.0	-43.83	292.07	-2.94	-46.77
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868763	0	27	-1.0	-45.74	281.03	-4.16	-49.90
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004868764	0	27	-1.0	-44.92	274.05	-3.10	-48.02
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1	REAL250004868765	0	26	-1.0	-41.71	265.05	-8.46	-50.17
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=C1	REAL250004868766	0	32	-1.0	-43.42	302.67	-2.34	-45.76
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004868767	0	28	-1.0	-52.91	284.84	-0.11	-53.02
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004868768	0	28	-1.0	-49.92	275.31	0.39	-49.53
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)CC(C)C)=C1	REAL250004868769	0	33	-1.0	-48.38	303.01	0.97	-47.41
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004868770	0	28	-1.0	-52.89	285.16	-0.11	-53.00
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004868771	0	31	-1.0	-50.04	291.50	0.89	-49.15
CCOCC(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL250004868772	0	31	-1.0	-50.96	299.36	-0.05	-51.01
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C=C(C)C)=C1	REAL250004868773	0	31	-1.0	-50.77	294.22	0.91	-49.86
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004868774	0	31	-1.0	-50.63	296.68	1.06	-49.57
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)CSC)=C1	REAL250004868775	0	28	-1.0	-49.50	287.84	0.03	-49.47
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL250004868776	0	33	-1.0	-49.31	303.46	0.90	-48.41
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004868777	0	33	-1.0	-49.65	305.21	0.80	-48.85
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004868778	0	30	-1.0	-48.87	285.33	0.27	-48.60
CCCCC(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL250004868779	0	33	-1.0	-48.58	307.78	1.15	-47.43
CCCC(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL250004868780	0	30	-1.0	-48.49	286.28	0.37	-48.12
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004868781	0	31	-1.0	-49.06	295.72	1.14	-47.92
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C(C)OC)=C1	REAL250004868782	0	31	-1.0	-51.22	297.73	-0.31	-51.53
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C(C)OC)=C1	REAL250004868783	0	31	-1.0	-51.22	297.73	-0.31	-51.53
C=CCCC(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL250004868784	0	31	-1.0	-48.19	299.09	0.93	-47.26
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004868785	0	32	-1.0	-49.38	300.32	1.38	-48.00
CCC=CC(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL250004868786	0	31	-1.0	-50.71	299.46	0.98	-49.73
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004868787	0	32	-1.0	-52.50	302.84	1.49	-51.01
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004868788	0	32	-1.0	-52.33	303.96	1.60	-50.73
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL250004868789	0	31	-1.0	-51.84	295.22	0.98	-50.86
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004868790	0	31	-1.0	-50.70	295.00	1.06	-49.64
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL250004868791	0	32	-1.0	-50.08	313.56	1.67	-48.41
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004868792	0	31	-1.0	-50.60	296.68	1.06	-49.54
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004868793	0	31	-1.0	-50.59	296.67	1.06	-49.53
CCC(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL250004868794	0	27	-1.0	-48.15	264.78	-0.40	-48.55
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004868795	0	32	-1.0	-51.23	307.75	1.86	-49.37
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004868796	0	28	-1.0	-48.40	281.97	0.44	-47.96
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C(C)CF)=C1	REAL250004868797	0	30	-1.0	-44.48	291.12	0.38	-44.10
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1	REAL250004868798	0	29	-1.0	-45.34	296.22	0.82	-44.52
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1	REAL250004868799	0	29	-1.0	-57.38	292.28	0.69	-56.69
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)=C1	REAL250004868800	0	32	-1.0	-52.37	309.68	1.92	-50.45
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL250004868801	0	30	-1.0	-47.63	292.75	0.41	-47.22
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004868802	0	28	-1.0	-45.89	282.10	0.48	-45.41
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004868803	0	32	-1.0	-50.88	310.35	1.79	-49.09
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004868804	0	31	-1.0	-50.60	296.68	1.06	-49.54
COC(=O)C1=COC(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)=C1	REAL250004868805	0	31	-1.0	-51.24	297.73	-0.31	-51.55
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC)=CO1	REAL250004868806	0	30	-1.0	-52.13	298.17	1.55	-50.58
O=C([N-]S(=O)(=O)CC1=CC=C(Cl)C=C1)C1=CC=CO1	REAL250004868807	0	28	-1.0	-51.60	285.03	2.92	-48.68
O=C([N-]S(=O)(=O)CC1=CC=C(Cl)C=C1)C1CC1	REAL250004868808	0	28	-1.0	-48.63	275.49	3.40	-45.23
CC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868809	0	33	-1.0	-46.55	303.20	3.94	-42.61
O=C([N-]S(=O)(=O)CC1=CC=C(Cl)C=C1)C1=COC=C1	REAL250004868810	0	28	-1.0	-52.38	285.34	2.91	-49.47
O=C([N-]S(=O)(=O)CC1=CC=C(Cl)C=C1)C1CCC1	REAL250004868811	0	31	-1.0	-48.45	291.70	3.90	-44.55
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868812	0	31	-1.0	-49.88	299.55	2.83	-47.05
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868813	0	31	-1.0	-48.95	294.67	3.87	-45.08
CC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868814	0	31	-1.0	-49.10	296.87	4.07	-45.03
CSCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868815	0	28	-1.0	-48.15	288.04	3.04	-45.11
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868816	0	33	-1.0	-47.70	303.65	3.91	-43.79
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868817	0	33	-1.0	-47.92	305.41	3.82	-44.10
CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868818	0	30	-1.0	-47.11	285.52	3.28	-43.83
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868819	0	33	-1.0	-47.03	307.97	4.16	-42.87
CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868820	0	30	-1.0	-46.83	286.47	3.38	-43.45
O=C(CC1CC1)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868821	0	31	-1.0	-47.51	295.91	4.15	-43.36
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868822	0	31	-1.0	-50.12	297.92	2.58	-47.54
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868823	0	31	-1.0	-50.12	297.92	2.58	-47.54
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868824	0	31	-1.0	-46.71	299.29	3.94	-42.77
O=C([N-]S(=O)(=O)CC1=CC=C(Cl)C=C1)C1CC=CC1	REAL250004868825	0	32	-1.0	-47.86	300.51	4.39	-43.47
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868826	0	31	-1.0	-49.37	299.65	3.99	-45.38
O=C([N-]S(=O)(=O)CC1=CC=C(Cl)C=C1)C1=CCCC1	REAL250004868827	0	32	-1.0	-51.08	303.02	4.52	-46.56
O=C(C=C1CCC1)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868828	0	32	-1.0	-50.71	304.15	4.60	-46.11
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868829	0	31	-1.0	-50.48	295.41	3.99	-46.49
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(Cl)C=C2)CC1	REAL250004868830	0	31	-1.0	-49.20	295.19	4.08	-45.12
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868831	0	32	-1.0	-48.61	313.75	4.68	-43.93
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868832	0	31	-1.0	-49.13	296.87	4.07	-45.06
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868833	0	31	-1.0	-49.11	296.87	4.07	-45.04
CCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868834	0	27	-1.0	-46.61	264.98	2.61	-44.00
O=C([N-]S(=O)(=O)CC1=CC=C(Cl)C=C1)C1CC12CC2	REAL250004868835	0	32	-1.0	-49.51	307.94	4.87	-44.64
O=C([N-]S(=O)(=O)CC1=CC=C(Cl)C=C1)C1(F)CC1	REAL250004868836	0	28	-1.0	-46.62	282.15	3.46	-43.16
CC(CF)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868837	0	30	-1.0	-42.59	291.50	3.39	-39.20
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868838	0	29	-1.0	-43.47	296.49	3.82	-39.65
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868839	0	29	-1.0	-55.90	292.46	3.66	-52.24
CC(C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1)=C1CC1	REAL250004868840	0	32	-1.0	-50.98	309.87	4.96	-46.02
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868841	0	30	-1.0	-46.16	292.94	3.43	-42.73
O=C([N-]S(=O)(=O)CC1=CC=C(Cl)C=C1)C1CC1F	REAL250004868842	0	28	-1.0	-52.71	281.70	3.46	-49.25
O=C(C=CC1CC1)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868843	0	32	-1.0	-49.68	310.54	4.80	-44.88
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868844	0	31	-1.0	-49.13	296.87	4.07	-45.06
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868845	0	31	-1.0	-50.13	297.92	2.59	-47.54
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004868846	0	30	-1.0	-50.17	298.35	4.52	-45.65
O=C(C1=CC=CN=C1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868847	0	28	0.0	-9.62	261.91	0.44	-9.18
O=C(C1=CC=CO1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868848	0	26	0.0	-13.21	248.15	0.38	-12.83
O=C(C1CC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868849	0	26	0.0	-7.85	239.45	0.07	-7.78
O=C(C1=CC=CC=C1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868850	0	29	0.0	-8.19	262.26	1.83	-6.36
CC(C)CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868851	0	31	0.0	-7.06	265.62	0.74	-6.32
CCCCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868852	0	34	0.0	-7.22	291.52	1.77	-5.45
O=C(C1=COC=C1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868853	0	26	0.0	-14.69	243.97	0.24	-14.45
O=C(C1CCC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868854	0	29	0.0	-6.89	241.42	0.60	-6.29
O=C(C1CCCC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868855	0	32	0.0	-15.05	270.65	1.47	-13.58
CC(C)(C)CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868856	0	34	0.0	-6.44	280.26	1.17	-5.27
CCOCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868857	0	29	0.0	-9.79	261.60	-0.51	-10.30
CC(C)=CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868858	0	29	0.0	-13.86	262.80	1.44	-12.42
CC(C)CCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868859	0	34	0.0	-7.14	287.59	1.50	-5.64
CSC(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868860	0	29	0.0	-7.86	258.57	0.37	-7.49
COCCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868861	0	32	0.0	-9.04	282.19	-0.72	-9.76
CCOC(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868862	0	32	0.0	-8.13	271.85	0.34	-7.79
CC1CC1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868863	0	29	0.0	-14.55	258.41	1.55	-13.00
CCC(CC)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868864	0	34	0.0	-6.69	272.54	1.15	-5.54
CSCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868865	0	26	0.0	-9.21	250.15	-0.09	-9.30
CCC(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868866	0	31	0.0	-6.23	257.43	0.68	-5.55
CSCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868867	0	29	0.0	-7.76	271.77	0.69	-7.07
CC(C)(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868868	0	31	0.0	-7.31	246.39	0.32	-6.99
CC(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868869	0	28	0.0	-6.43	238.85	0.04	-6.39
CCCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868870	0	31	0.0	-7.32	270.03	1.00	-6.32
CCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868871	0	28	0.0	-7.32	248.53	0.22	-7.10
O=C(CC1CC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868872	0	29	0.0	-7.46	257.90	0.99	-6.47
COC(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868873	0	29	0.0	-8.19	250.82	-0.53	-8.72
COC(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868874	0	29	0.0	-8.19	250.82	-0.53	-8.72
CC(C)OCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868875	0	32	0.0	-8.30	281.98	0.41	-7.89
CCC(OC)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868876	0	32	0.0	-7.52	271.45	0.27	-7.25
COC(C)CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868877	0	32	0.0	-7.55	280.32	-0.27	-7.82
O=C(C1=COC=N1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868878	0	25	0.0	-13.35	242.09	-1.32	-14.67
COCC(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868879	0	32	0.0	-6.91	271.00	-0.88	-7.79
C=CCOCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868880	0	30	0.0	-10.00	274.54	0.07	-9.93
C=CCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868881	0	29	0.0	-7.29	261.34	0.78	-6.51
O=C(CCC1CC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868882	0	32	0.0	-6.42	280.27	1.62	-4.80
CC(C)C(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868883	0	34	0.0	-6.13	275.49	0.96	-5.17
CCCC(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868884	0	34	0.0	-6.14	278.93	1.44	-4.70
O=C(C1CC=CC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868885	0	30	0.0	-14.31	264.30	1.78	-12.53
O=C(CC1CCC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868886	0	32	0.0	-6.30	275.24	1.39	-4.91
CCC=CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868887	0	29	0.0	-11.31	264.38	0.83	-10.48
O=C(C1=COCC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868888	0	28	0.0	-15.12	250.82	-1.12	-16.24
CC(C(=O)N(CCO)S(=O)(=O)C(F)(F)F)C1CC1	REAL250004868889	0	32	0.0	-6.18	269.63	1.52	-4.66
CCOCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868890	0	32	0.0	-7.96	282.55	-0.52	-8.48
CC1(C(=O)N(CCO)S(=O)(=O)C(F)(F)F)CCC1	REAL250004868891	0	32	0.0	-14.10	265.56	1.89	-12.21
C=CCCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868892	0	32	0.0	-7.52	282.83	1.55	-5.97
O=C(C1=CCCC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868893	0	30	0.0	-7.09	262.56	1.24	-5.85
CC=C(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868894	0	29	0.0	-7.21	256.80	0.58	-6.63
CC1CC(C(=O)N(CCO)S(=O)(=O)C(F)(F)F)C1	REAL250004868895	0	32	0.0	-6.29	273.45	1.21	-5.08
CC1(C(=O)N(CCO)S(=O)(=O)C(F)(F)F)CC1	REAL250004868896	0	29	0.0	-7.44	252.93	0.87	-6.57
CSC=CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868897	0	27	0.0	-13.06	267.57	1.14	-11.92
CC1(C)C[C@@H]1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868898	0	32	0.0	-6.44	276.69	1.48	-4.96
CC1(C)CC1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868899	0	32	0.0	-10.81	277.42	1.31	-9.50
CC1(C(=O)N(CCO)S(=O)(=O)C(F)(F)F)COC1	REAL250004868900	0	30	0.0	-7.62	248.70	-1.59	-9.21
O=C(C1=CN=CN=C1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868901	0	27	0.0	-9.31	253.04	-0.28	-9.59
CC(=O)NCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868902	0	29	0.0	-11.78	265.75	-2.94	-14.72
C#CCCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868903	0	30	0.0	-9.28	275.80	1.51	-7.77
CC1(CC(=O)N(CCO)S(=O)(=O)C(F)(F)F)CC1	REAL250004868904	0	32	0.0	-6.25	276.24	1.57	-4.68
CCC(C)CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868905	0	34	0.0	-6.13	283.90	1.31	-4.82
C[C@@H]1C[C@H]1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868906	0	29	0.0	-14.52	264.22	1.68	-12.84
CC(C)C(F)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868907	0	31	0.0	-14.47	274.41	0.87	-13.60
C[C@H]1C[C@@H]1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868908	0	29	0.0	-11.27	261.26	0.86	-10.41
O=C(C1=CC=NC=N1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868909	0	27	0.0	-10.13	254.29	1.09	-9.04
O=C(CCC(F)F)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868910	0	28	0.0	-9.18	261.18	0.49	-8.69
CC=C(CC)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868911	0	32	0.0	-7.84	276.18	1.28	-6.56
CC[C@@H]1C[C@H]1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868912	0	32	0.0	-7.39	282.15	1.52	-5.87
O=C(C1CC1(F)F)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868913	0	26	0.0	-17.12	253.53	1.08	-16.04
CCC(C)=CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868914	0	32	0.0	-6.80	279.51	1.14	-5.66
C=CC(C)(C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868915	0	32	0.0	-14.39	264.85	1.39	-13.00
CCC1CC1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868916	0	32	0.0	-14.71	284.07	2.54	-12.17
N#CCCCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868917	0	29	0.0	-13.99	269.37	0.72	-13.27
CC1CC1CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868918	0	32	0.0	-6.52	279.44	1.52	-5.00
O=C(C1CC12CC2)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868919	0	30	0.0	-7.00	271.23	1.54	-5.46
CC1(C(=O)N(CCO)S(=O)(=O)C(F)(F)F)CC1F	REAL250004868920	0	29	0.0	-18.77	259.57	1.44	-17.33
O=C(N(CCO)S(=O)(=O)C(F)(F)F)C1(F)CC1	REAL250004868921	0	26	0.0	-10.53	244.85	0.94	-9.59
CCCC=CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868922	0	32	0.0	-14.26	288.33	2.37	-11.89
CC(CF)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868923	0	28	0.0	-6.62	244.14	0.13	-6.49
O=C(C1=CC=CN=N1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868924	0	27	0.0	-12.33	255.78	-0.08	-12.41
COCC=CC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868925	0	30	0.0	-13.20	276.65	-0.90	-14.10
O=C(COC1CC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868926	0	30	0.0	-8.81	272.08	0.45	-8.36
O=C(C1=NC=CC=N1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868927	0	27	0.0	-15.66	254.71	0.42	-15.24
O=C(C1CCC1F)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868928	0	29	0.0	-8.71	254.90	0.69	-8.02
O=C([C@@H]1C[C@H]1CF)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868929	0	29	0.0	-17.98	270.53	1.78	-16.20
CC(C)(CF)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868930	0	31	0.0	-12.62	258.82	1.18	-11.44
N#C[C@@H]1C[C@H]1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868931	0	27	0.0	-10.40	260.02	0.41	-9.99
N#C[C@H]1C[C@H]1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868932	0	27	0.0	-28.60	260.74	1.24	-27.36
C=C(C)CCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868933	0	32	0.0	-7.25	282.94	1.43	-5.82
O=C(C1CC(F)C1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868934	0	29	0.0	-7.78	252.72	0.86	-6.92
CCC(F)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868935	0	28	0.0	-14.52	259.03	1.03	-13.49
NC(=O)CCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868936	0	29	0.0	-12.07	264.83	-3.86	-15.93
O=C(C1CC1F)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868937	0	26	0.0	-13.02	248.27	1.04	-11.98
O=C(C=CC1CC1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868938	0	30	0.0	-14.07	276.53	2.54	-11.53
C[C@@H]1C[C@H]1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868939	0	29	0.0	-14.52	264.22	1.68	-12.84
CCSCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868940	0	29	0.0	-8.98	271.58	0.79	-8.19
CO[C@H](C)C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868941	0	29	0.0	-17.42	259.92	-0.28	-17.70
O=C([C@@H]1CC1(F)F)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868942	0	26	0.0	-8.84	252.51	0.39	-8.45
O=C([C@H]1CC1(F)F)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868943	0	26	0.0	-8.55	251.01	0.44	-8.11
C[C@H]1C(C(=O)N(CCO)S(=O)(=O)C(F)(F)F)[C@H]1C	REAL250004868944	0	32	0.0	-7.54	277.00	1.41	-6.13
C#CCOCC(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868945	0	28	0.0	-11.96	267.38	0.04	-11.92
C#C[C@H]1C[C@H]1C(=O)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868946	0	28	0.0	-18.79	266.80	2.12	-16.67
O=C([C@H]1CC(=O)N1)N(CCO)S(=O)(=O)C(F)(F)F	REAL250004868947	0	27	0.0	-12.89	243.88	-4.50	-17.39
O=C([N-]S(=O)(=O)CC1=CC=CC2=NC=CC=C12)C1CC1	REAL250004868948	0	33	-1.0	-53.19	296.33	3.13	-50.06
CC(=O)[N-]S(=O)(=O)CC1=CC=CC2=NC=CC=C12	REAL250004868949	0	29	-1.0	-51.12	265.52	1.55	-49.57
CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC2=NC=CC=C12	REAL250004868950	0	35	-1.0	-51.81	306.35	3.00	-48.81
CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC2=NC=CC=C12	REAL250004868951	0	35	-1.0	-51.50	307.31	3.10	-48.40
CCC(=O)[N-]S(=O)(=O)CC1=CC=CC2=NC=CC=C12	REAL250004868952	0	32	-1.0	-51.16	285.81	2.34	-48.82
CC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)SC(=O)N2C	REAL250004868953	0	27	-1.0	-45.80	265.31	0.05	-45.75
CC(=O)[N-]S(=O)(=O)C1=CC2=C(C=C1)C1=C(C=CC=C1)O2	REAL250004868954	0	30	-1.0	-51.00	278.71	2.77	-48.23
N#CC1=CC=C(F)C(CS(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004868955	0	29	-1.0	-52.15	284.92	3.30	-48.85
CC(C)CC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004868956	0	34	-1.0	-50.22	312.63	3.84	-46.38
N#CC1=CC=C(F)C(CS(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004868957	0	32	-1.0	-52.07	301.14	3.80	-48.27
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004868958	0	32	-1.0	-52.70	303.88	3.77	-48.93
CC1CC1C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004868959	0	32	-1.0	-52.77	306.31	3.97	-48.80
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004868960	0	34	-1.0	-51.30	313.07	3.82	-47.48
CC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004868961	0	25	-1.0	-50.11	254.09	1.73	-48.38
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004868962	0	34	-1.0	-51.57	314.83	3.72	-47.85
CC(C)C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004868963	0	31	-1.0	-50.75	294.95	3.17	-47.58
CCCCC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004868964	0	34	-1.0	-50.69	317.39	4.06	-46.63
CCCC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004868965	0	31	-1.0	-50.50	295.90	3.28	-47.22
N#CC1=CC=C(F)C(CS(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004868966	0	32	-1.0	-51.10	305.34	4.05	-47.05
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004868967	0	32	-1.0	-50.31	308.70	3.84	-46.47
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004868968	0	32	-1.0	-53.05	309.08	3.88	-49.17
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004868969	0	32	-1.0	-54.11	304.83	3.89	-50.22
CC1(C(=O)[N-]S(=O)(=O)CC2=CC(C#N)=CC=C2F)CC1	REAL250004868970	0	32	-1.0	-52.78	304.61	3.98	-48.80
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004868971	0	32	-1.0	-52.74	306.29	3.97	-48.77
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004868972	0	32	-1.0	-52.79	306.33	3.96	-48.83
CCC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004868973	0	28	-1.0	-50.21	274.40	2.51	-47.70
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004868974	0	32	-1.0	-52.74	306.29	3.97	-48.77
CCS(=O)(=O)C1=CC=CN=C1S(=O)(=O)[N-]C(C)=O	REAL250004868975	0	29	-1.0	-55.16	266.52	-2.13	-57.29
O=C([N-]S(=O)(=O)CCC1=CC=C(F)C=C1)C1=CC=CO1	REAL250004868976	0	31	-1.0	-51.11	296.20	3.24	-47.87
O=C([N-]S(=O)(=O)CCC1=CC=C(F)C=C1)C1CC1	REAL250004868977	0	31	-1.0	-48.19	286.67	3.73	-44.46
CC(C)CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004868978	0	36	-1.0	-46.25	314.38	4.27	-41.98
O=C([N-]S(=O)(=O)CCC1=CC=C(F)C=C1)C1=COC=C1	REAL250004868979	0	31	-1.0	-51.90	296.52	3.24	-48.66
O=C([N-]S(=O)(=O)CCC1=CC=C(F)C=C1)C1CCC1	REAL250004868980	0	34	-1.0	-48.10	302.87	4.23	-43.87
O=C([N-]S(=O)(=O)CCC1=CC=C(F)C=C1)C1CCCC1	REAL250004868981	0	37	-1.0	-48.14	319.21	4.81	-43.33
CCOCC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004868982	0	34	-1.0	-49.51	310.73	3.16	-46.35
CC(C)=CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004868983	0	34	-1.0	-48.63	305.85	4.20	-44.43
CC1CC1C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004868984	0	34	-1.0	-48.75	308.05	4.40	-44.35
CSCC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004868985	0	31	-1.0	-47.81	299.22	3.37	-44.44
CCC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004868986	0	36	-1.0	-47.40	314.83	4.24	-43.16
CC(C)(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004868987	0	36	-1.0	-47.51	316.59	4.15	-43.36
CC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004868988	0	33	-1.0	-46.75	296.70	3.60	-43.15
CCCCC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004868989	0	36	-1.0	-46.66	319.15	4.49	-42.17
CCCC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004868990	0	33	-1.0	-46.56	297.65	3.71	-42.85
O=C(CC1CC1)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004868991	0	34	-1.0	-47.17	307.08	4.48	-42.69
COC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004868992	0	34	-1.0	-49.74	308.86	2.95	-46.79
COC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004868993	0	34	-1.0	-49.74	308.86	2.95	-46.79
CCC=C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004868994	0	37	-1.0	-49.98	327.16	5.14	-44.84
O=C([N-]S(=O)(=O)CCC1=CC=C(F)C=C1)C1=COC=N1	REAL250004868995	0	30	-1.0	-51.97	291.03	-0.24	-52.21
C=CCCC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004868996	0	34	-1.0	-46.33	310.46	4.27	-42.06
O=C(CCC1CC1)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004868997	0	37	-1.0	-46.68	329.27	5.27	-41.41
O=C([N-]S(=O)(=O)CCC1=CC=C(F)C=C1)C1CC=CC1	REAL250004868998	0	35	-1.0	-47.61	311.69	4.71	-42.90
O=C(CC1CCC1)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004868999	0	37	-1.0	-47.43	324.07	5.01	-42.42
CCC=CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869000	0	34	-1.0	-48.96	310.83	4.32	-44.64
CCC1(C(=O)[N-]S(=O)(=O)CCC2=CC=C(F)C=C2)CC1	REAL250004869001	0	37	-1.0	-49.74	328.88	4.94	-44.80
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CC(C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1)C1CC1	REAL250004869003	0	37	-1.0	-46.89	326.65	5.06	-41.83
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=C(F)C=C2)CCC1	REAL250004869004	0	37	-1.0	-49.05	321.52	4.74	-44.31
C=CCCCC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869005	0	37	-1.0	-46.59	331.96	5.05	-41.54
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CC=C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869008	0	34	-1.0	-50.15	306.59	4.32	-45.83
CC1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=C(F)C=C2)C1	REAL250004869009	0	37	-1.0	-48.32	323.88	4.88	-43.44
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=C(F)C=C2)CC1	REAL250004869010	0	34	-1.0	-48.79	306.37	4.41	-44.38
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869011	0	37	-1.0	-48.02	323.28	4.88	-43.14
CC1(C)CC1C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869012	0	37	-1.0	-48.04	323.28	4.88	-43.16
C#CCCCC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869013	0	35	-1.0	-48.15	324.93	5.01	-43.14
CC1(CC(=O)[N-]S(=O)(=O)CCC2=CC=C(F)C=C2)CC1	REAL250004869014	0	37	-1.0	-46.74	327.08	4.94	-41.80
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869015	0	34	-1.0	-48.79	308.05	4.40	-44.39
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869016	0	34	-1.0	-48.80	308.05	4.40	-44.40
CCC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869017	0	30	-1.0	-46.27	276.15	2.94	-43.33
CC=C(CC)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869018	0	37	-1.0	-50.33	327.57	5.01	-45.32
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869019	0	37	-1.0	-48.83	329.46	5.16	-43.67
CCC(C)=CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869020	0	37	-1.0	-48.31	327.32	4.97	-43.34
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CCC1CC1C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869022	0	37	-1.0	-48.03	323.98	5.11	-42.92
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CC1CC1CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869024	0	37	-1.0	-47.34	328.47	5.15	-42.19
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CCCC=CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869027	0	37	-1.0	-48.72	332.33	5.09	-43.63
CC(CF)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869028	0	33	-1.0	-42.27	302.50	3.72	-38.55
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C=C(C)CCC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869031	0	37	-1.0	-46.41	332.08	4.93	-41.48
CC(C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1)=C1CC1	REAL250004869032	0	35	-1.0	-50.60	321.05	5.28	-45.32
CCC(F)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869033	0	33	-1.0	-45.89	304.12	3.76	-42.13
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CO[C@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004869037	0	34	-1.0	-49.79	309.10	2.92	-46.87
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCC2=CC=C(F)C=C2)[C@H]1C	REAL250004869038	0	37	-1.0	-47.72	318.88	5.07	-42.65
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CC(C)CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869043	0	33	-1.0	-50.91	292.89	2.63	-48.28
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CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869048	0	36	-1.0	-49.97	307.86	3.15	-46.82
CCOCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869049	0	31	-1.0	-53.30	289.24	1.61	-51.69
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869050	0	31	-1.0	-53.49	284.36	2.57	-50.92
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869051	0	36	-1.0	-51.21	315.23	3.32	-47.89
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869052	0	31	-1.0	-53.01	296.27	2.27	-50.74
COCCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869053	0	34	-1.0	-52.57	309.84	1.10	-51.47
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869054	0	34	-1.0	-53.97	309.46	2.30	-51.67
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869055	0	31	-1.0	-53.18	286.56	2.72	-50.46
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869056	0	36	-1.0	-51.18	309.46	3.79	-47.39
CSCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869057	0	28	-1.0	-51.94	277.73	1.69	-50.25
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869058	0	33	-1.0	-51.81	293.34	2.56	-49.25
CSCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869059	0	31	-1.0	-49.12	299.39	2.50	-46.62
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869060	0	33	-1.0	-52.15	295.10	2.46	-49.69
CC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869061	0	30	-1.0	-51.33	275.21	1.92	-49.41
CCCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869062	0	33	-1.0	-51.17	297.66	2.81	-48.36
CCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869063	0	30	-1.0	-50.93	276.17	2.03	-48.90
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869064	0	31	-1.0	-51.48	285.60	2.80	-48.68
COC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869065	0	31	-1.0	-53.46	287.61	1.34	-52.12
COC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869066	0	31	-1.0	-53.46	287.61	1.34	-52.12
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869067	0	34	-1.0	-53.58	309.52	2.34	-51.24
CCCOCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869068	0	34	-1.0	-53.18	310.73	2.41	-50.77
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869069	0	34	-1.0	-52.51	308.75	2.19	-50.32
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869070	0	36	-1.0	-52.89	309.32	2.94	-49.95
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869071	0	34	-1.0	-53.37	307.48	1.88	-51.49
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869072	0	34	-1.0	-54.26	305.67	3.45	-50.81
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C1=COC=N1	REAL250004869073	0	27	-1.0	-57.22	269.55	-1.94	-59.16
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869074	0	34	-1.0	-49.44	308.05	1.02	-48.42
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869075	0	32	-1.0	-53.49	302.14	2.18	-51.31
C=CCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869076	0	31	-1.0	-50.70	288.97	2.59	-48.11
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869077	0	34	-1.0	-51.09	307.77	3.59	-47.50
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869078	0	36	-1.0	-51.41	309.24	3.12	-48.29
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869079	0	34	-1.0	-54.75	301.12	1.79	-52.96
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869080	0	36	-1.0	-52.02	314.84	3.32	-48.70
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C1CC=CC1	REAL250004869081	0	32	-1.0	-51.88	290.20	3.04	-48.84
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869082	0	34	-1.0	-51.96	302.57	3.33	-48.63
CCC=CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869083	0	31	-1.0	-53.36	289.34	2.64	-50.72
CCC1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)CC1	REAL250004869084	0	34	-1.0	-54.60	307.51	3.23	-51.37
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C1=COCC1	REAL250004869085	0	30	-1.0	-53.64	282.42	1.13	-52.51
CC(C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C1CC1	REAL250004869086	0	34	-1.0	-52.31	304.51	3.36	-48.95
CCOCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869087	0	34	-1.0	-49.19	310.19	1.30	-47.89
CC1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)CCC1	REAL250004869088	0	34	-1.0	-53.58	300.03	3.07	-50.51
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869089	0	34	-1.0	-51.01	310.48	3.37	-47.64
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C1=CCCC1	REAL250004869090	0	32	-1.0	-55.10	292.73	3.15	-51.95
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869091	0	32	-1.0	-55.04	293.84	3.26	-51.78
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869092	0	31	-1.0	-54.38	285.09	2.64	-51.74
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)C1	REAL250004869093	0	34	-1.0	-52.48	301.14	3.14	-49.34
CC1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)CC1	REAL250004869094	0	31	-1.0	-53.28	284.88	2.72	-50.56
CSC=CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869095	0	29	-1.0	-52.39	290.32	2.17	-50.22
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869096	0	34	-1.0	-52.83	301.79	3.26	-49.57
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869097	0	34	-1.0	-52.86	301.78	3.26	-49.60
CC1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)COC1	REAL250004869098	0	32	-1.0	-48.84	291.90	0.38	-48.46
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869099	0	31	-1.0	-49.48	293.35	-1.06	-50.54
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869100	0	32	-1.0	-52.54	303.44	3.33	-49.21
CC1(CC(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)CC1	REAL250004869101	0	34	-1.0	-51.50	305.59	3.29	-48.21
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869102	0	36	-1.0	-51.08	311.12	3.30	-47.78
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869103	0	31	-1.0	-53.20	286.57	2.72	-50.48
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869104	0	33	-1.0	-51.33	301.93	2.56	-48.77
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869105	0	31	-1.0	-53.18	286.57	2.72	-50.46
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CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004869107	0	27	-1.0	-50.78	254.66	1.26	-49.52
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CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250004869198	0	31	-1.0	-47.08	289.64	-1.56	-48.64
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CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869208	0	26	-1.0	-52.35	255.82	-3.11	-55.46
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CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(C)=C1	REAL250004869211	0	30	-1.0	-47.97	275.79	-0.47	-48.44
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CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1C	REAL250004869215	0	30	-1.0	-49.83	276.74	-0.60	-50.43
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CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869217	0	31	-1.0	-48.15	287.29	-0.72	-48.87
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869218	0	31	-1.0	-47.84	290.25	-1.94	-49.78
O=C(CCC1CCCCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869219	0	36	-1.0	-44.15	302.92	-0.26	-44.41
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)S1	REAL250004869220	0	26	-1.0	-46.03	263.47	-3.42	-49.45
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004869221	0	24	-1.0	-47.92	242.78	-4.14	-52.06
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC=CCC1	REAL250004869222	0	28	-1.0	-44.95	254.79	-1.80	-46.75
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C(C)O1	REAL250004869223	0	27	-1.0	-47.86	261.02	-2.29	-50.15
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869224	0	31	-1.0	-47.68	288.23	-0.20	-47.88
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869225	0	31	-1.0	-47.82	291.07	-0.65	-48.47
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C(Cl)S1	REAL250004869226	0	21	-1.0	-42.67	246.57	-2.27	-44.94
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869227	0	31	-1.0	-47.33	292.08	-0.05	-47.38
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869228	0	30	-1.0	-45.96	277.52	-0.75	-46.71
O=C(CN1C=CC=CC1=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869229	0	27	-1.0	-55.29	264.92	-2.61	-57.90
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C2CCCC2=C1	REAL250004869230	0	31	-1.0	-49.90	283.90	0.10	-49.80
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869231	0	32	-1.0	-43.30	299.27	-1.67	-44.97
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250004869232	0	31	-1.0	-48.49	293.43	-2.07	-50.56
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250004869233	0	28	-1.0	-49.36	272.86	-5.02	-54.38
O=C(CCC1=CC=CC=C1F)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869234	0	30	-1.0	-47.42	287.71	-0.41	-47.83
N#CCSCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869235	0	22	-1.0	-47.77	244.76	-3.16	-50.93
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC2=CC=CC=C2O1	REAL250004869236	0	27	-1.0	-49.28	267.85	-1.55	-50.83
CC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1	REAL250004869237	0	33	-1.0	-44.57	295.73	0.00	-44.57
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869238	0	25	-1.0	-48.89	242.44	-1.98	-50.87
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC2=C(CCC2)S1	REAL250004869239	0	28	-1.0	-48.70	275.44	-0.87	-49.57
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250004869240	0	31	-1.0	-47.29	292.08	-0.04	-47.33
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869241	0	25	-1.0	-41.38	250.38	-7.13	-48.51
CSC(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869242	0	24	-1.0	-46.39	242.49	-3.22	-49.61
CCSCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869243	0	27	-1.0	-42.55	267.08	-2.11	-44.66
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004869244	0	27	-1.0	-48.76	264.19	-2.32	-51.08
NC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869245	0	28	-1.0	-58.18	272.87	-5.02	-63.20
CN1CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1=O	REAL250004869246	0	31	-1.0	-46.26	279.29	-3.71	-49.97
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=CC1=O	REAL250004869247	0	27	-1.0	-43.53	263.17	-3.04	-46.57
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869248	0	31	-1.0	-47.08	286.25	-1.90	-48.98
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=NN1C	REAL250004869249	0	30	-1.0	-49.08	280.64	-2.93	-52.01
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=NN1C	REAL250004869250	0	33	-1.0	-49.49	302.15	-2.14	-51.63
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869251	0	27	-1.0	-42.83	262.89	-4.21	-47.04
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869252	0	31	-1.0	-46.01	278.65	-3.13	-49.14
O=C([N-]S(=O)(=O)C1=NNN=C1)C1COCCO1	REAL250004869253	0	26	-1.0	-45.82	245.86	-4.81	-50.63
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869254	0	26	-1.0	-42.98	254.99	-2.55	-45.53
O=C(COC1CCCCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869255	0	34	-1.0	-47.20	297.36	-1.22	-48.42
CCOCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869256	0	30	-1.0	-45.90	277.91	-3.43	-49.33
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869257	0	30	-1.0	-43.03	276.68	-3.45	-46.48
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869258	0	28	-1.0	-50.24	271.40	-4.23	-54.47
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869259	0	25	-1.0	-53.14	243.73	-3.34	-56.48
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NOC2=C1CCCC2	REAL250004869260	0	30	-1.0	-51.89	277.03	-1.99	-53.88
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C([N+](=O)[O-])N1	REAL250004869261	0	24	-1.0	-39.38	255.31	-2.59	-41.97
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869262	0	28	-1.0	-45.07	273.12	-3.09	-48.16
O=C(COCC1CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869263	0	28	-1.0	-46.82	266.98	-2.30	-49.12
CC(C)(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869264	0	33	-1.0	-43.28	301.75	-3.07	-46.35
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250004869265	0	27	-1.0	-48.61	259.77	-1.14	-49.75
O=C(CC1CCCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869266	0	30	-1.0	-44.95	263.94	-1.58	-46.53
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869267	0	31	-1.0	-54.64	287.55	-0.33	-54.97
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1C	REAL250004869268	0	30	-1.0	-48.51	271.24	-0.60	-49.11
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869269	0	24	-1.0	-43.93	250.73	-2.29	-46.22
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869270	0	35	-1.0	-44.39	298.69	-0.14	-44.53
N#CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869271	0	28	-1.0	-53.55	280.61	-0.65	-54.20
CCC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1	REAL250004869272	0	33	-1.0	-45.49	293.94	0.58	-44.91
CCCCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869273	0	32	-1.0	-44.19	286.87	-1.12	-45.31
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869274	0	31	-1.0	-47.20	294.37	-5.57	-52.77
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869275	0	27	-1.0	-51.24	261.39	-5.90	-57.14
O=C(CC1CCCO1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869276	0	28	-1.0	-49.69	256.84	-3.15	-52.84
COCCSCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869277	0	28	-1.0	-44.50	279.08	-3.83	-48.33
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869278	0	28	-1.0	-43.90	266.82	-3.53	-47.43
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869279	0	25	-1.0	-40.79	244.75	-3.16	-43.95
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869280	0	28	-1.0	-40.71	263.52	-2.46	-43.17
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869281	0	31	-1.0	-42.54	287.75	-1.96	-44.50
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869282	0	27	-1.0	-43.77	259.82	-5.72	-49.49
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004869283	0	24	-1.0	-49.00	242.71	-3.10	-52.10
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C2=CC=CC=C2)CC1	REAL250004869284	0	31	-1.0	-47.02	281.89	0.59	-46.43
C=CCSCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869285	0	25	-1.0	-45.35	258.22	-2.34	-47.69
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)OC=C1	REAL250004869286	0	24	-1.0	-48.79	238.68	-3.25	-52.04
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C(C)O1	REAL250004869287	0	30	-1.0	-50.77	286.10	-1.70	-52.47
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N1C	REAL250004869288	0	28	-1.0	-49.23	261.73	-1.51	-50.74
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004869289	0	28	-1.0	-49.42	276.37	-4.04	-53.46
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869290	0	28	-1.0	-51.07	274.09	-0.80	-51.87
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869291	0	27	-1.0	-45.57	260.97	-1.10	-46.67
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C2OCCC2=C1	REAL250004869292	0	29	-1.0	-47.55	274.26	-1.97	-49.52
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC(C2CC2)=NN1	REAL250004869293	0	28	-1.0	-43.07	271.36	-3.45	-46.52
CC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)CC(C)(C)C	REAL250004869294	0	38	-1.0	-44.54	308.10	-0.61	-45.15
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C(C)N1C	REAL250004869295	0	31	-1.0	-54.55	282.77	-1.34	-55.89
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869296	0	27	-1.0	-44.52	263.04	-2.33	-46.85
O=C(CCC1=CC=CS1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869297	0	27	-1.0	-43.63	272.37	-1.35	-44.98
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250004869298	0	28	-1.0	-46.70	278.42	-0.80	-47.50
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869299	0	26	-1.0	-43.87	259.47	-3.08	-46.95
O=C(COCC1=CC=CC=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869300	0	31	-1.0	-48.47	295.36	-0.84	-49.31
O=C(COC1CCCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869301	0	31	-1.0	-47.10	280.25	-1.84	-48.94
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869302	0	30	-1.0	-43.50	280.41	-4.90	-48.40
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869303	0	27	-1.0	-44.42	263.28	-3.26	-47.68
CN(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)S(C)(=O)=O	REAL250004869304	0	28	-1.0	-59.31	278.63	-6.75	-66.06
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869305	0	27	-1.0	-52.84	258.74	-4.15	-56.99
CC(C)SCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869306	0	27	-1.0	-45.62	263.68	-2.29	-47.91
CCCCSCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869307	0	30	-1.0	-45.10	288.41	-1.33	-46.43
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC(F)=CC=C1F	REAL250004869308	0	24	-1.0	-48.10	249.33	-1.67	-49.77
CC1=CC(OCC(=O)[N-]S(=O)(=O)C2=NNN=C2)=NO1	REAL250004869309	0	27	-1.0	-48.99	269.50	-4.37	-53.36
O=C(CCN1C=CC=CC1=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869310	0	30	-1.0	-53.57	285.95	-2.16	-55.73
NC(=O)NCCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869311	0	32	-1.0	-52.10	297.61	-7.12	-59.22
CSCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869312	0	24	-1.0	-42.54	245.62	-2.99	-45.53
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869313	0	30	-1.0	-46.14	280.28	-1.80	-47.94
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869314	0	29	-1.0	-45.33	277.88	-2.46	-47.79
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869315	0	33	-1.0	-42.85	298.28	-4.49	-47.34
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869316	0	29	-1.0	-44.65	280.96	-2.33	-46.98
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC(=O)N(C2CC2)C1	REAL250004869317	0	32	-1.0	-43.20	290.02	-2.73	-45.93
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869318	0	32	-1.0	-44.83	301.19	-1.70	-46.53
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC2=CNN=C21	REAL250004869319	0	27	-1.0	-64.81	265.01	-3.04	-67.85
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C2NN=CC2=CC=C1	REAL250004869319	1	27	-1.0	-51.62	262.80	-3.02	-54.64
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC1(Cl)Cl	REAL250004869320	0	21	-1.0	-41.60	244.26	-2.41	-44.01
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)S1	REAL250004869321	0	27	-1.0	-47.41	272.87	-1.31	-48.72
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1C	REAL250004869322	0	34	-1.0	-54.44	304.50	-0.45	-54.89
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869323	0	31	-1.0	-54.46	287.09	-0.58	-55.04
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1[N+](=O)[O-]	REAL250004869324	0	26	-1.0	-60.70	262.86	-0.54	-61.24
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC([N+](=O)[O-])=C1	REAL250004869325	0	26	-1.0	-47.31	266.57	-1.15	-48.46
CCCCCCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869326	0	38	-1.0	-44.31	329.87	0.44	-43.87
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869327	0	28	-1.0	-54.03	265.70	-1.25	-55.28
CCCCCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869328	0	35	-1.0	-44.11	308.37	-0.34	-44.45
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1	REAL250004869329	0	33	-1.0	-46.91	293.37	-0.31	-47.22
COC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1	REAL250004869330	0	31	-1.0	-48.50	293.07	-1.08	-49.58
O=C(CCCC1=CC=CC=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869331	0	33	-1.0	-45.90	303.78	0.34	-45.56
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869332	0	30	-1.0	-43.01	281.72	-3.68	-46.69
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN2C=CC=CC2=N1	REAL250004869333	0	27	-1.0	-57.45	267.11	-1.51	-58.96
CCCSCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869334	0	27	-1.0	-45.24	266.91	-2.11	-47.35
CC(=CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250004869335	0	28	-1.0	-46.06	258.33	-1.47	-47.53
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC=N1	REAL250004869336	0	27	-1.0	-45.49	265.73	-5.12	-50.61
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=NC(Cl)=C1	REAL250004869337	0	23	-1.0	-42.33	250.40	-3.18	-45.51
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CN1	REAL250004869338	0	26	-1.0	-56.96	261.90	-7.32	-64.28
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC2=C1OCO2	REAL250004869339	0	27	-1.0	-53.12	263.74	-2.50	-55.62
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869340	0	32	-1.0	-46.66	281.10	-0.28	-46.94
CC(=CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1	REAL250004869341	0	31	-1.0	-46.64	290.71	0.07	-46.57
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869342	0	28	-1.0	-47.62	256.17	-1.61	-49.23
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869343	0	27	-1.0	-44.14	259.24	-3.09	-47.23
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869344	0	31	-1.0	-50.41	289.70	-1.60	-52.01
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004869345	0	30	-1.0	-46.62	284.96	-2.65	-49.27
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C(Cl)N=CS1	REAL250004869346	0	20	-1.0	-46.03	238.46	-4.31	-50.34
CCCCSC(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869347	0	33	-1.0	-46.16	306.86	-0.76	-46.92
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869348	0	26	-1.0	-44.97	267.08	-3.33	-48.30
CC(C)CCSCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869349	0	33	-1.0	-44.95	305.97	-0.81	-45.76
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869350	0	30	-1.0	-47.38	276.76	-2.35	-49.73
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869351	0	33	-1.0	-47.62	297.28	-1.71	-49.33
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869352	0	30	-1.0	-46.22	273.39	-1.37	-47.59
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)S1	REAL250004869353	0	27	-1.0	-45.18	272.86	-1.33	-46.51
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)SC=C1	REAL250004869354	0	27	-1.0	-47.21	266.93	-1.49	-48.70
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869355	0	23	-1.0	-58.96	242.41	-7.19	-66.15
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC2=C1CCC2	REAL250004869356	0	31	-1.0	-50.72	280.86	0.06	-50.66
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869357	0	33	-1.0	-49.43	302.37	-2.23	-51.66
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869358	0	31	-1.0	-47.64	287.20	-1.60	-49.24
CC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250004869359	0	30	-1.0	-43.97	268.63	-1.40	-45.37
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869360	0	36	-1.0	-45.01	290.99	-0.70	-45.71
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869361	0	34	-1.0	-43.97	299.17	0.04	-43.93
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)S1	REAL250004869362	0	26	-1.0	-45.81	267.95	-3.29	-49.10
C=CCCOCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869363	0	28	-1.0	-46.45	269.77	-2.52	-48.97
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(=O)N1	REAL250004869364	0	27	-1.0	-62.60	262.56	-3.99	-66.59
COCCOCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869365	0	31	-1.0	-44.86	290.03	-4.93	-49.79
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CNC(=O)C1	REAL250004869366	0	25	-1.0	-42.83	241.41	-6.64	-49.47
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869367	0	33	-1.0	-47.17	298.67	-1.62	-48.79
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869368	0	33	-1.0	-46.44	296.02	-1.79	-48.23
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869369	0	36	-1.0	-47.05	316.24	-1.10	-48.15
COCCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869370	0	30	-1.0	-44.05	277.55	-3.61	-47.66
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CSC(C2CC2)=N1	REAL250004869371	0	27	-1.0	-51.71	275.88	-2.78	-54.49
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869372	0	31	-1.0	-47.21	289.99	-1.84	-49.05
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1C1CC1	REAL250004869373	0	31	-1.0	-49.17	288.05	-2.27	-51.44
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C2COCC2=C1	REAL250004869374	0	29	-1.0	-47.27	274.36	-2.51	-49.78
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)S1	REAL250004869375	0	23	-1.0	-46.25	246.46	-4.05	-50.30
O=C(C=CC1=CSC=N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869376	0	24	-1.0	-50.32	257.10	-3.54	-53.86
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869377	0	24	-1.0	-43.54	237.31	-3.67	-47.21
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004869378	0	27	-1.0	-43.03	270.27	-6.76	-49.79
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C(F)(F)F)CC1	REAL250004869379	0	24	-1.0	-43.23	246.50	-2.16	-45.39
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004869380	0	27	-1.0	-47.87	263.56	-3.46	-51.33
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869381	0	30	-1.0	-44.49	281.05	-2.24	-46.73
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869382	0	30	-1.0	-46.08	282.15	-0.56	-46.64
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCCCC1	REAL250004869383	0	33	-1.0	-45.30	273.68	-1.26	-46.56
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250004869384	0	28	-1.0	-42.99	281.60	-0.85	-43.84
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC(F)=C1F	REAL250004869385	0	24	-1.0	-51.08	249.22	-1.68	-52.76
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCOCC1	REAL250004869386	0	31	-1.0	-44.63	267.76	-3.69	-48.32
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1C	REAL250004869387	0	33	-1.0	-50.33	306.25	-2.27	-52.60
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004869388	0	36	-1.0	-44.69	301.41	-0.35	-45.04
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869389	0	32	-1.0	-44.10	278.84	-1.44	-45.54
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869390	0	32	-1.0	-45.71	289.73	-2.07	-47.78
CCSC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)C	REAL250004869391	0	33	-1.0	-47.06	297.86	-0.97	-48.03
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869392	0	35	-1.0	-44.34	296.20	-0.92	-45.26
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869393	0	27	-1.0	-52.39	264.32	-1.08	-53.47
O=C(CCN1CCCC1=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869394	0	31	-1.0	-51.84	286.94	-3.18	-55.02
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869395	0	33	-1.0	-46.55	298.94	-0.08	-46.63
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCOC1	REAL250004869396	0	28	-1.0	-43.48	253.92	-4.06	-47.54
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CSC=N1	REAL250004869397	0	20	-1.0	-50.81	224.08	-5.02	-55.83
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869398	0	34	-1.0	-45.94	285.56	-0.65	-46.59
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C(C2CC2)C=CS1	REAL250004869399	0	28	-1.0	-49.09	275.17	-0.79	-49.88
O=C(CCCN1C=CC=N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869400	0	30	-1.0	-50.91	284.63	-2.47	-53.38
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869401	0	34	-1.0	-49.69	311.16	-2.97	-52.66
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=CO1	REAL250004869402	0	23	-1.0	-49.84	233.61	-6.59	-56.43
COC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)SC=C1	REAL250004869403	0	25	-1.0	-54.90	257.76	-2.58	-57.48
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250004869404	0	33	-1.0	-46.63	299.08	-0.04	-46.67
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250004869405	0	30	-1.0	-46.65	263.26	-1.84	-48.49
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1=O	REAL250004869406	0	27	-1.0	-65.33	261.33	-2.69	-68.02
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC2=CC=CC=C21	REAL250004869407	0	31	-1.0	-46.51	283.07	-0.18	-46.69
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869408	0	28	-1.0	-47.60	272.51	-6.50	-54.10
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869409	0	33	-1.0	-44.82	297.52	0.03	-44.79
COC(=O)NCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869410	0	31	-1.0	-45.51	294.01	-5.71	-51.22
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869411	0	31	-1.0	-45.36	276.63	-1.01	-46.37
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869412	0	35	-1.0	-44.56	299.11	-0.99	-45.55
CCC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)C	REAL250004869413	0	35	-1.0	-44.79	284.74	-1.31	-46.10
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN=C(C2CC2)S1	REAL250004869414	0	27	-1.0	-46.24	277.63	-2.36	-48.60
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC=C1F	REAL250004869415	0	27	-1.0	-43.57	265.05	-1.12	-44.69
O=C(COCC1CCCO1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869416	0	32	-1.0	-51.84	292.54	-3.42	-55.26
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=COC2=CC=CC=C12	REAL250004869417	0	27	-1.0	-50.86	266.49	-1.58	-52.44
O=C([N-]S(=O)(=O)C1=NNN=C1)C1COC2=CC=CC=C21	REAL250004869418	0	29	-1.0	-45.31	272.57	-2.23	-47.54
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869419	0	32	-1.0	-46.54	288.79	-2.71	-49.25
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869420	0	29	-1.0	-58.09	286.02	-5.90	-63.99
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869421	0	27	-1.0	-48.43	260.91	-3.53	-51.96
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004869422	0	25	-1.0	-46.43	264.17	-2.76	-49.19
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869423	0	33	-1.0	-45.23	298.65	0.03	-45.20
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004869424	0	27	-1.0	-48.06	264.44	-3.29	-51.35
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004869425	0	26	-1.0	-41.46	260.52	-7.16	-48.62
CCCCOCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869426	0	30	-1.0	-46.49	278.45	-2.30	-48.79
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN2C=NN=C2C=C1	REAL250004869427	0	26	-1.0	-42.28	259.37	-0.54	-42.82
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250004869428	0	31	-1.0	-44.16	281.39	-4.25	-48.41
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869429	0	31	-1.0	-43.78	271.65	-3.35	-47.13
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869430	0	26	-1.0	-46.40	266.59	-3.42	-49.82
CSCC(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869431	0	27	-1.0	-42.69	264.03	-2.43	-45.12
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1F	REAL250004869432	0	30	-1.0	-46.29	282.71	-0.69	-46.98
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869433	0	33	-1.0	-54.60	303.48	-4.29	-58.89
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(C)=C1	REAL250004869434	0	31	-1.0	-46.71	283.78	-1.82	-48.53
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2=CC=CC=C21	REAL250004869435	0	28	-1.0	-46.96	266.01	-0.68	-47.64
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004869436	0	33	-1.0	-45.72	283.75	-1.07	-46.79
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=CO1	REAL250004869437	0	29	-1.0	-50.71	275.10	-5.18	-55.89
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869438	0	33	-1.0	-46.80	305.11	-2.12	-48.92
O=C(COC1CCOCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869439	0	32	-1.0	-47.73	288.40	-3.61	-51.34
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869440	0	38	-1.0	-44.54	314.43	-0.14	-44.68
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCSCC1	REAL250004869441	0	28	-1.0	-42.92	262.45	-1.95	-44.87
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869442	0	30	-1.0	-54.72	282.22	-2.82	-57.54
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869443	0	36	-1.0	-45.20	294.53	-0.57	-45.77
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)(C)C	REAL250004869444	0	32	-1.0	-43.75	267.35	-2.00	-45.75
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869445	0	36	-1.0	-45.33	303.26	-0.33	-45.66
O=C(CCC1CCCCO1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869446	0	34	-1.0	-45.72	296.75	-2.29	-48.01
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869447	0	31	-1.0	-41.66	285.37	-2.50	-44.16
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869448	0	34	-1.0	-47.59	297.01	-1.27	-48.86
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2CCC1O2	REAL250004869449	0	29	-1.0	-43.11	254.35	-3.90	-47.01
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=NN1CC	REAL250004869450	0	32	-1.0	-51.73	292.65	-3.68	-55.41
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC(F)=C1	REAL250004869451	0	30	-1.0	-43.40	284.08	-0.64	-44.04
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=NN1C	REAL250004869452	0	26	-1.0	-51.06	253.40	-5.15	-56.21
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CS1	REAL250004869453	0	27	-1.0	-44.92	269.64	-1.50	-46.42
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869454	0	32	-1.0	-44.65	277.61	-1.78	-46.43
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC2=C(C=CO2)S1	REAL250004869455	0	24	-1.0	-48.43	257.07	-2.57	-51.00
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869456	0	33	-1.0	-46.50	299.07	-0.05	-46.55
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CSC=C1	REAL250004869457	0	27	-1.0	-44.54	268.75	-1.69	-46.23
CCOC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC=N1	REAL250004869458	0	30	-1.0	-45.65	287.58	-4.18	-49.83
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=CO1	REAL250004869459	0	26	-1.0	-50.24	255.10	-5.81	-56.05
CCCCSCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869460	0	33	-1.0	-42.37	310.08	-0.53	-42.90
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869461	0	34	-1.0	-46.00	297.84	-0.31	-46.31
CSCCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869462	0	30	-1.0	-43.77	288.61	-1.44	-45.21
O=C(CC1CCOC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869463	0	28	-1.0	-44.60	254.95	-4.17	-48.77
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869464	0	33	-1.0	-45.88	277.22	-1.22	-47.10
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C2C=CC=CN2N=C1	REAL250004869465	0	27	-1.0	-54.79	265.25	-2.14	-56.93
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCCCCC1	REAL250004869466	0	36	-1.0	-46.47	284.42	-0.81	-47.28
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CO1	REAL250004869467	0	27	-1.0	-47.51	261.59	-2.04	-49.55
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869468	0	27	-1.0	-45.91	266.33	-1.10	-47.01
CC1CCC(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004869469	0	34	-1.0	-46.16	299.91	-2.34	-48.50
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869470	0	32	-1.0	-43.19	268.30	-1.86	-45.05
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869471	0	38	-1.0	-44.80	325.54	0.17	-44.63
O=C(CCC1CCOCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869472	0	34	-1.0	-44.95	294.06	-2.65	-47.60
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004869473	0	30	-1.0	-48.78	283.49	-1.20	-49.98
O=C(CCCC1CCCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869474	0	36	-1.0	-44.22	308.84	-0.05	-44.27
CN1N=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1C1CC1	REAL250004869475	0	31	-1.0	-55.50	292.52	-2.18	-57.68
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869476	0	26	-1.0	-45.61	249.58	-2.92	-48.53
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869477	0	38	-1.0	-43.91	321.83	0.12	-43.79
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCCC1	REAL250004869478	0	33	-1.0	-45.72	280.97	-1.09	-46.81
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(F)=C1	REAL250004869479	0	27	-1.0	-51.95	264.32	-1.06	-53.01
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869480	0	24	-1.0	-46.97	246.42	-2.27	-49.24
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)S1	REAL250004869481	0	22	-1.0	-41.79	251.17	-2.32	-44.11
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004869482	0	27	-1.0	-49.58	260.60	-2.42	-52.00
O=C(CCC1CCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869483	0	30	-1.0	-44.30	270.47	-1.36	-45.66
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869484	0	31	-1.0	-45.99	290.81	-2.85	-48.84
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC1C1CCCCC1	REAL250004869485	0	37	-1.0	-48.07	308.49	0.30	-47.77
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869486	0	23	-1.0	-39.78	240.51	-3.07	-42.85
O=C(CC1CCCCCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869487	0	36	-1.0	-45.19	291.86	-0.55	-45.74
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CN(C)N=C1	REAL250004869488	0	30	-1.0	-49.80	282.48	-2.91	-52.71
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869489	0	38	-1.0	-45.91	320.03	-0.22	-46.13
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869490	0	27	-1.0	-45.06	262.88	-2.49	-47.55
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869491	0	35	-1.0	-45.31	289.48	-1.15	-46.46
O=C(CCC1CCCOC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869492	0	34	-1.0	-44.06	293.99	-2.64	-46.70
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869493	0	26	-1.0	-51.34	250.25	-3.06	-54.40
CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250004869494	0	30	-1.0	-47.32	263.86	-1.90	-49.22
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1(C)C	REAL250004869495	0	33	-1.0	-46.57	283.28	-1.10	-47.67
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869496	0	31	-1.0	-45.77	276.33	-3.45	-49.22
N#CC1=CSC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869497	0	22	-1.0	-44.65	250.50	-2.51	-47.16
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869498	0	33	-1.0	-44.30	299.53	-1.81	-46.11
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NN1C	REAL250004869499	0	33	-1.0	-55.12	302.34	-2.42	-57.54
COC1=CSC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869500	0	25	-1.0	-46.57	260.05	-3.56	-50.13
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869501	0	38	-1.0	-44.15	325.94	0.17	-43.98
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004869502	0	30	-1.0	-44.93	284.81	-1.51	-46.44
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869503	0	27	-1.0	-49.42	266.40	-5.20	-54.62
O=C(COC1CCOC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869504	0	29	-1.0	-49.38	270.77	-4.42	-53.80
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC12CCCC2	REAL250004869505	0	31	-1.0	-46.80	273.75	-0.92	-47.72
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC(F)(F)C1	REAL250004869506	0	24	-1.0	-40.49	240.70	-2.75	-43.24
CCCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869507	0	30	-1.0	-47.83	275.28	-1.49	-49.32
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869508	0	35	-1.0	-47.54	287.41	-1.59	-49.13
COCCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250004869509	0	34	-1.0	-47.65	298.50	-2.89	-50.54
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869510	0	25	-1.0	-53.64	247.69	-2.33	-55.97
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869511	0	31	-1.0	-48.21	274.85	-2.27	-50.48
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCO1	REAL250004869512	0	28	-1.0	-47.93	255.44	-4.05	-51.98
CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)COC1	REAL250004869513	0	28	-1.0	-46.98	255.94	-4.31	-51.29
COCC(C)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869514	0	30	-1.0	-45.23	272.05	-3.75	-48.98
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869515	0	30	-1.0	-44.18	279.02	-2.06	-46.24
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869516	0	26	-1.0	-45.68	255.58	-3.01	-48.69
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869517	0	36	-1.0	-45.37	296.88	-0.80	-46.17
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869518	0	30	-1.0	-47.63	272.63	-0.40	-48.03
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCNC(=O)C1	REAL250004869519	0	28	-1.0	-45.71	259.75	-5.65	-51.36
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869520	0	28	-1.0	-42.13	273.72	-4.85	-46.98
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869521	0	26	-1.0	-45.35	249.65	-2.96	-48.31
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869522	0	30	-1.0	-45.74	264.92	-1.57	-47.31
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC12CCC2	REAL250004869523	0	28	-1.0	-46.69	258.57	-1.49	-48.18
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869524	0	32	-1.0	-52.63	294.34	-1.89	-54.52
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869525	0	32	-1.0	-44.80	275.37	-1.59	-46.39
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN=CC(F)=C1	REAL250004869526	0	23	-1.0	-41.68	239.76	-3.53	-45.21
CCCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250004869527	0	33	-1.0	-48.10	286.32	-1.19	-49.29
CCC(=CC(=O)[N-]S(=O)(=O)C1=NNN=C1)CC	REAL250004869528	0	30	-1.0	-46.06	270.65	-1.43	-47.49
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869529	0	26	-1.0	-46.18	254.79	-2.97	-49.15
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004869530	0	33	-1.0	-44.68	284.48	-0.95	-45.63
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004869531	0	31	-1.0	-46.95	276.05	-0.97	-47.92
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869532	0	30	-1.0	-47.26	265.72	-1.69	-48.95
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCSC1	REAL250004869533	0	25	-1.0	-41.13	243.58	-2.60	-43.73
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869534	0	26	-1.0	-48.60	256.14	-3.03	-51.63
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869534	1	26	-1.0	-50.01	256.90	-3.42	-53.43
O=C(CC1CCSCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869535	0	31	-1.0	-42.97	280.45	-1.27	-44.24
CCOC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)C	REAL250004869536	0	36	-1.0	-46.71	308.40	-1.49	-48.20
O=C(CN1C=C(C2CC2)N=N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869537	0	30	-1.0	-52.65	286.70	-3.01	-55.66
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869538	0	27	-1.0	-49.78	262.32	-2.49	-52.27
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869539	0	29	-1.0	-42.78	272.68	-2.92	-45.70
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869540	0	31	-1.0	-44.08	285.08	-0.72	-44.80
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C(C2CC2)S1	REAL250004869541	0	28	-1.0	-47.73	281.22	-0.59	-48.32
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004869542	0	31	-1.0	-48.77	279.02	-2.04	-50.81
CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250004869543	0	33	-1.0	-45.43	276.43	-0.52	-45.95
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250004869544	0	36	-1.0	-46.57	297.38	-0.44	-47.01
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1F	REAL250004869545	0	27	-1.0	-53.02	263.24	-1.11	-54.13
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869546	0	29	-1.0	-51.34	268.24	-2.33	-53.67
O=C([N-]S(=O)(=O)C1=NNN=C1)C(C1CC1)C1CC1	REAL250004869547	0	31	-1.0	-45.17	279.72	-0.18	-45.35
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869548	0	31	-1.0	-45.16	294.90	-2.21	-47.37
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=C1	REAL250004869549	0	26	-1.0	-51.58	255.65	-3.10	-54.68
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004869550	0	27	-1.0	-47.45	263.42	-2.27	-49.72
CCCC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)C	REAL250004869551	0	35	-1.0	-44.41	293.45	-0.31	-44.72
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC(C)=C1F	REAL250004869552	0	30	-1.0	-44.20	285.34	-0.47	-44.67
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869553	0	31	-1.0	-49.05	282.98	-0.49	-49.54
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869554	0	30	-1.0	-52.55	285.24	-2.94	-55.49
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869555	0	27	-1.0	-51.89	263.39	-3.85	-55.74
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004869556	0	30	-1.0	-43.56	287.33	-4.16	-47.72
CN(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C(=O)C1CC1	REAL250004869557	0	31	-1.0	-52.80	289.34	-2.64	-55.44
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869558	0	35	-1.0	-44.52	298.40	-0.14	-44.66
CC1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCCC1	REAL250004869559	0	36	-1.0	-43.81	288.52	-0.70	-44.51
O=C([N-]S(=O)(=O)C1=NNN=C1)C1SCCS1	REAL250004869560	0	23	-1.0	-47.31	245.64	-2.52	-49.83
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869561	0	30	-1.0	-43.31	272.91	-3.83	-47.14
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCOCC1	REAL250004869562	0	34	-1.0	-44.41	288.13	-2.90	-47.31
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869563	0	24	-1.0	-46.50	241.50	-3.09	-49.59
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CSCCS1	REAL250004869564	0	26	-1.0	-45.15	264.56	-2.17	-47.32
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869565	0	30	-1.0	-45.19	285.80	-1.58	-46.77
CSC(C)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869566	0	27	-1.0	-46.79	261.43	-2.41	-49.20
COCCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869567	0	31	-1.0	-46.96	287.45	-3.20	-50.16
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=N1	REAL250004869568	0	29	-1.0	-49.67	280.80	-4.01	-53.68
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869569	0	27	-1.0	-42.50	260.79	-1.08	-43.58
CCC(SC)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869570	0	27	-1.0	-47.52	262.22	-2.56	-50.08
CC1(OCC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250004869571	0	31	-1.0	-47.83	277.92	-2.06	-49.89
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCCO1	REAL250004869572	0	28	-1.0	-48.07	254.99	-2.84	-50.91
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250004869573	0	28	-1.0	-47.91	255.75	-1.63	-49.54
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004869574	0	25	-1.0	-43.65	259.43	-7.08	-50.73
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004869575	0	32	-1.0	-45.85	293.46	-1.77	-47.62
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869576	0	30	-1.0	-47.33	276.50	-2.34	-49.67
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C2CCCCN2N=C1	REAL250004869577	0	31	-1.0	-49.68	281.80	-2.50	-52.18
CC1=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C(C)S1	REAL250004869578	0	26	-1.0	-51.18	263.07	-3.50	-54.68
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)SC=N1	REAL250004869579	0	26	-1.0	-45.35	263.01	-3.41	-48.76
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869580	0	29	-1.0	-44.85	279.05	-1.44	-46.29
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250004869581	0	29	-1.0	-48.54	278.88	-1.42	-49.96
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CCC(CC1)C2	REAL250004869582	0	31	-1.0	-47.62	269.26	-1.42	-49.04
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869583	0	30	-1.0	-47.34	283.39	-1.97	-49.31
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=NC(C2CC2)=C1	REAL250004869584	0	30	-1.0	-45.76	283.43	-1.59	-47.35
CO[C@@H](C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1	REAL250004869585	0	31	-1.0	-48.82	292.90	-1.05	-49.87
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCCS1	REAL250004869586	0	28	-1.0	-47.92	263.76	-1.91	-49.83
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869587	0	30	-1.0	-45.97	259.81	-1.83	-47.80
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869588	0	38	-1.0	-44.14	322.67	0.04	-44.10
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869589	0	30	-1.0	-45.67	291.33	-1.52	-47.19
COCCCOCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869590	0	31	-1.0	-48.22	290.63	-4.01	-52.23
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869591	0	38	-1.0	-44.25	320.19	0.64	-43.61
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC(Cl)=N1	REAL250004869592	0	23	-1.0	-49.28	251.08	-3.30	-52.58
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1=O	REAL250004869593	0	32	-1.0	-44.59	285.42	-1.91	-46.50
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NN(C(F)F)C=C1	REAL250004869594	0	24	-1.0	-48.21	255.54	-3.96	-52.17
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869595	0	30	-1.0	-47.54	269.76	-2.75	-50.29
O=C([N-]S(=O)(=O)C1=NNN=C1)C(F)CC1=CC=CC=C1	REAL250004869596	0	30	-1.0	-44.40	288.80	-0.43	-44.83
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869597	0	33	-1.0	-44.52	294.72	-3.10	-47.62
CN(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1	REAL250004869598	0	32	-1.0	-47.41	291.44	-1.01	-48.42
CSC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC=N1	REAL250004869599	0	27	-1.0	-45.42	277.03	-2.44	-47.86
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869600	0	30	-1.0	-52.28	284.98	-3.24	-55.52
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC(=O)N1	REAL250004869601	0	27	-1.0	-51.66	264.94	-4.36	-56.02
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CN=C1	REAL250004869602	0	32	-1.0	-45.40	288.45	-2.10	-47.50
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869603	0	38	-1.0	-45.00	318.36	-0.06	-45.06
O=C(CCCC(F)(F)F)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869604	0	26	-1.0	-44.52	262.01	-2.30	-46.82
CCCC(=CC(=O)[N-]S(=O)(=O)C1=NNN=C1)CCC	REAL250004869605	0	36	-1.0	-46.27	313.65	0.12	-46.15
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869606	0	32	-1.0	-44.24	276.75	-2.16	-46.40
O=C(C=C1CCSCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869607	0	29	-1.0	-43.68	271.61	-1.48	-45.16
CSC(C)CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869608	0	30	-1.0	-45.73	283.36	-1.69	-47.42
C#CCCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869609	0	28	-1.0	-44.64	271.16	-1.38	-46.02
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(=O)N1	REAL250004869610	0	30	-1.0	-63.22	278.77	-3.30	-66.52
COCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869611	0	28	-1.0	-49.26	261.81	-3.00	-52.26
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(C)=N1	REAL250004869612	0	28	-1.0	-41.88	266.74	-3.22	-45.10
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)OC=N1	REAL250004869613	0	23	-1.0	-45.97	233.48	-6.61	-52.58
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004869614	0	26	-1.0	-46.57	255.46	-5.87	-52.44
CN1C=NN(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C1=O	REAL250004869615	0	27	-1.0	-57.59	269.35	-2.77	-60.36
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869616	0	33	-1.0	-46.49	294.84	-0.22	-46.71
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869617	0	30	-1.0	-48.83	282.40	-2.82	-51.65
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=NN1C(C)C	REAL250004869618	0	33	-1.0	-48.67	300.74	-2.09	-50.76
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869619	0	20	-1.0	-39.30	232.71	-3.07	-42.37
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869620	0	31	-1.0	-55.93	291.50	-3.99	-59.92
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869621	0	29	-1.0	-44.64	276.98	-2.22	-46.86
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869622	0	32	-1.0	-50.86	294.83	-1.14	-52.00
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004869623	0	36	-1.0	-46.00	296.89	-0.79	-46.79
O=C(CCC1=CN=CC(F)=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869624	0	29	-1.0	-42.09	283.41	-2.14	-44.23
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1=CC2=C[NH+]=CN2C=C1	REAL250004869625	0	27	-1.0	-112.36	265.64	0.05	-112.31
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC2=CN=CN2C=C1	REAL250004869625	1	27	-1.0	-48.23	265.78	-0.43	-48.66
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC2=C[NH+]=CN2C=C1	REAL250004869625	1	28	0.0	-62.08	269.07	0.08	-62.00
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869626	0	28	-1.0	-41.89	270.79	-6.23	-48.12
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)=C1CCCC1	REAL250004869627	0	31	-1.0	-48.07	273.55	-0.81	-48.88
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869628	0	29	-1.0	-43.65	277.02	-2.19	-45.84
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869629	0	29	-1.0	-47.29	276.33	-2.22	-49.51
C#CCOCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869630	0	26	-1.0	-43.79	262.19	-3.65	-47.44
C=C(C)C(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)OCC	REAL250004869631	0	34	-1.0	-46.67	308.53	-1.46	-48.13
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869632	0	35	-1.0	-45.59	288.91	-1.24	-46.83
CC1=C(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)C=NN1C	REAL250004869633	0	33	-1.0	-47.06	302.73	-2.23	-49.29
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCO1	REAL250004869634	0	31	-1.0	-44.81	269.19	-3.43	-48.24
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004869635	0	30	-1.0	-45.58	265.50	-1.70	-47.28
CC1=C(C=CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C=NN1C	REAL250004869636	0	31	-1.0	-51.02	292.49	-2.44	-53.46
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004869637	0	31	-1.0	-48.77	296.86	-0.94	-49.71
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=[N+]([O-])C=C1	REAL250004869638	0	24	-1.0	-44.91	245.79	-3.20	-48.11
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC=N1	REAL250004869639	0	31	-1.0	-47.35	288.61	-2.00	-49.35
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C2N=CNC2=N1	REAL250004869640	0	26	-1.0	-52.46	259.79	-3.05	-55.51
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C2N=CN=C2N1	REAL250004869640	1	26	-1.0	-40.03	258.79	-2.84	-42.87
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC2=NNN=C2N=C1	REAL250004869641	0	25	-1.0	-42.63	253.41	-5.26	-47.89
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN=CN=C1	REAL250004869642	0	22	-1.0	-41.31	228.27	-3.81	-45.12
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869643	0	32	-1.0	-46.71	271.48	-2.07	-48.78
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=C1	REAL250004869644	0	31	-1.0	-53.41	286.79	-3.31	-56.72
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=C1C	REAL250004869645	0	31	-1.0	-49.64	284.13	-3.81	-53.45
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC12CCOC2	REAL250004869646	0	29	-1.0	-49.24	267.23	-3.63	-52.87
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CCOCC1	REAL250004869647	0	26	-1.0	-46.70	245.44	-4.00	-50.70
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250004869648	0	33	-1.0	-45.46	303.64	0.20	-45.26
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869649	0	27	-1.0	-44.80	263.94	-2.50	-47.30
CC#CCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869650	0	28	-1.0	-46.88	271.49	-1.21	-48.09
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)OC(C2CC2)=N1	REAL250004869651	0	30	-1.0	-46.98	286.93	-4.28	-51.26
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCOC1	REAL250004869652	0	28	-1.0	-47.11	253.87	-4.38	-51.49
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869653	0	38	-1.0	-45.34	316.28	-0.47	-45.81
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C=CCCC1	REAL250004869654	0	28	-1.0	-45.84	254.50	-1.78	-47.62
O=C(CNC(=O)C1=CC=CO1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869655	0	28	-1.0	-44.92	279.32	-5.41	-50.33
O=C(CN1CCOCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869656	0	30	-1.0	-44.40	267.23	-6.23	-50.63
CCC(C(=O)[N-]S(=O)(=O)C1=N[N-]N=C1)[NH+](CC)CC	REAL250004869657	0	37	-1.0	-81.54	295.49	-1.50	-83.04
CCC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)[NH+](CC)CC	REAL250004869657	1	38	0.0	-35.24	302.58	-1.19	-36.43
COC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250004869658	0	28	-1.0	-45.75	256.67	-4.10	-49.85
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CO1	REAL250004869659	0	25	-1.0	-50.03	259.41	-7.11	-57.14
N#CC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C2	REAL250004869660	0	32	-1.0	-52.52	295.96	-0.80	-53.32
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CN1CCOCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869665	0	30	-1.0	-44.73	267.39	-6.53	-51.26
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCOC1	REAL250004869666	0	31	-1.0	-48.65	268.97	-3.52	-52.17
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CC1CC(C)CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004869668	0	36	-1.0	-45.88	297.55	-0.72	-46.60
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004869669	0	33	-1.0	-45.87	285.10	-1.19	-47.06
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004869670	0	30	-1.0	-47.71	285.94	-2.53	-50.24
COC(C)CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869671	0	30	-1.0	-45.68	275.59	-3.62	-49.30
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CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCCC1	REAL250004869689	0	33	-1.0	-46.60	276.42	-1.34	-47.94
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COC1CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869692	0	34	-1.0	-49.03	288.83	-2.83	-51.86
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004869693	0	30	-1.0	-48.29	285.09	-2.58	-50.87
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004869694	0	30	-1.0	-47.80	282.94	-2.76	-50.56
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869695	0	33	-1.0	-46.24	296.48	-0.07	-46.31
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869696	0	31	-1.0	-54.27	287.09	-0.58	-54.85
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CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004869698	0	28	-1.0	-45.71	268.77	-4.42	-50.13
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CO1	REAL250004869699	0	24	-1.0	-48.79	243.16	-3.12	-51.91
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CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869702	0	36	-1.0	-45.45	302.13	-0.41	-45.86
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869703	0	33	-1.0	-45.94	283.92	-1.04	-46.98
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NN1C	REAL250004869704	0	28	-1.0	-52.40	265.91	-5.83	-58.23
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CO1	REAL250004869705	0	28	-1.0	-42.54	255.65	-4.13	-46.67
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869706	0	26	-1.0	-44.73	248.14	-2.93	-47.66
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869707	0	27	-1.0	-43.78	259.10	-2.82	-46.60
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COC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)C	REAL250004869711	0	30	-1.0	-45.39	269.35	-2.10	-47.49
CN1CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1=O	REAL250004869712	0	28	-1.0	-49.08	263.43	-4.36	-53.44
COC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCCC1	REAL250004869713	0	34	-1.0	-45.83	287.29	-2.65	-48.48
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869714	0	33	-1.0	-46.60	279.44	-1.33	-47.93
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869715	0	34	-1.0	-49.81	289.38	-1.74	-51.55
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CCOC1CC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004869717	0	34	-1.0	-48.27	303.88	-2.21	-50.48
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CNC(=O)C1	REAL250004869718	0	28	-1.0	-48.76	260.72	-6.09	-54.85
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869719	0	30	-1.0	-43.62	282.41	-2.91	-46.53
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CCC1=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CO1	REAL250004869721	0	26	-1.0	-49.39	259.10	-5.91	-55.30
CCOC1=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CO1	REAL250004869722	0	27	-1.0	-48.34	270.41	-7.48	-55.82
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CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869725	0	28	-1.0	-52.68	266.97	-2.77	-55.45
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869726	0	34	-1.0	-55.69	300.24	-1.87	-57.56
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869727	0	33	-1.0	-45.20	284.82	-0.99	-46.19
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1	REAL250004869728	0	30	-1.0	-46.04	277.66	-0.72	-46.76
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CCOC1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004869730	0	29	-1.0	-45.14	283.04	-6.17	-51.31
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CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869732	0	29	-1.0	-52.66	277.31	-2.47	-55.13
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CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869734	0	28	-1.0	-44.78	272.80	-0.90	-45.68
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CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1C#N	REAL250004869736	0	28	-1.0	-46.20	278.33	-0.93	-47.13
CCOCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869737	0	31	-1.0	-49.47	281.64	-1.97	-51.44
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004869738	0	31	-1.0	-49.35	278.41	-2.32	-51.67
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CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869740	0	36	-1.0	-45.59	297.27	-0.47	-46.06
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869741	0	35	-1.0	-46.92	292.97	-1.30	-48.22
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CCCCC(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869744	0	32	-1.0	-45.03	282.55	-1.39	-46.42
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869745	0	23	-1.0	-39.95	232.32	-5.07	-45.02
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COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869747	0	30	-1.0	-47.54	263.43	-2.95	-50.49
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CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869749	0	26	-1.0	-50.66	265.18	-3.56	-54.22
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C(C#N)O1	REAL250004869750	0	25	-1.0	-40.08	259.82	-2.59	-42.67
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CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869752	0	27	-1.0	-37.72	253.36	-2.73	-40.45
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869753	0	30	-1.0	-48.66	265.76	-3.10	-51.76
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CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=N[N-]N=C1)[NH+](C)C	REAL250004869755	0	34	-1.0	-87.82	283.22	-1.62	-89.44
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=NNN=C1)[NH+](C)C	REAL250004869755	1	35	0.0	-41.00	286.89	-1.64	-42.64
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=CO1	REAL250004869756	0	27	-1.0	-48.14	260.60	-2.33	-50.47
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=COC(C2CCC2)=N1	REAL250004869757	0	30	-1.0	-49.30	285.62	-4.59	-53.89
O=C(CC1CCCOC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869758	0	31	-1.0	-46.03	271.57	-3.34	-49.37
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CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=CN1C	REAL250004869760	0	28	-1.0	-53.75	262.73	-1.85	-55.60
CC1COCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869761	0	31	-1.0	-45.18	270.56	-3.51	-48.69
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2CCCC(C2)C1	REAL250004869762	0	37	-1.0	-46.36	294.80	-0.40	-46.76
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NS1	REAL250004869763	0	23	-1.0	-49.76	245.31	-3.68	-53.44
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=CO1	REAL250004869764	0	30	-1.0	-48.70	280.59	-1.71	-50.41
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869765	0	29	-1.0	-46.03	276.28	-2.21	-48.24
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CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869767	0	32	-1.0	-50.30	289.45	-1.44	-51.74
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=COC(C2CC2)=N1	REAL250004869768	0	27	-1.0	-49.68	269.08	-5.09	-54.77
CSC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250004869769	0	28	-1.0	-44.84	270.04	-1.87	-46.71
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004869770	0	26	-1.0	-43.04	266.76	-3.25	-46.29
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250004869771	0	30	-1.0	-54.47	286.37	-1.95	-56.42
O=C(CCOCC(F)F)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869772	0	27	-1.0	-45.33	269.42	-3.87	-49.20
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869773	0	32	-1.0	-42.53	287.57	-1.90	-44.43
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2=CC=C(F)C=C21	REAL250004869774	0	28	-1.0	-45.19	272.43	-0.61	-45.80
O=C(CCC(F)F)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869775	0	23	-1.0	-43.64	235.04	-3.19	-46.83
O=C(CC1OCCCO1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869776	0	29	-1.0	-46.41	266.06	-3.80	-50.21
O=C(CC1OCCO1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869777	0	26	-1.0	-46.96	247.87	-4.71	-51.67
COC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250004869778	0	28	-1.0	-47.00	265.84	-2.58	-49.58
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC=N1	REAL250004869779	0	26	-1.0	-44.89	255.14	-2.99	-47.88
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C(F)F	REAL250004869780	0	26	-1.0	-41.80	250.93	-2.85	-44.65
CC(C)(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=N1	REAL250004869781	0	32	-1.0	-50.21	297.90	-3.69	-53.90
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1C#N	REAL250004869782	0	25	-1.0	-46.31	261.14	-4.03	-50.34
COC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250004869783	0	31	-1.0	-46.19	270.44	-3.41	-49.60
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869784	0	29	-1.0	-52.89	279.43	-1.00	-53.89
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869785	0	30	-1.0	-57.72	283.17	-2.49	-60.21
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869786	0	33	-1.0	-46.38	290.62	-2.12	-48.50
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869787	0	26	-1.0	-44.62	261.24	-7.09	-51.71
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869788	0	28	-1.0	-44.56	254.98	-4.17	-48.73
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C(Cl)OC=C1	REAL250004869789	0	21	-1.0	-46.65	235.79	-3.34	-49.99
CSC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869790	0	25	-1.0	-45.43	255.19	-2.28	-47.71
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)N=C1	REAL250004869791	0	30	-1.0	-50.87	283.79	-3.58	-54.45
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869792	0	32	-1.0	-44.43	279.67	-1.51	-45.94
CCOC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250004869793	0	34	-1.0	-46.74	292.33	-2.46	-49.20
NC(=O)CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=CO1	REAL250004869794	0	28	-1.0	-54.49	276.87	-6.28	-60.77
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C2CCCC2=CO1	REAL250004869795	0	28	-1.0	-51.72	266.33	-2.02	-53.74
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C2CCOCC2=CO1	REAL250004869796	0	29	-1.0	-50.23	272.72	-3.88	-54.11
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869797	0	31	-1.0	-45.73	272.27	-3.44	-49.17
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869798	0	28	-1.0	-45.47	260.29	-4.20	-49.67
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=C(C(C)C)O1	REAL250004869799	0	32	-1.0	-50.08	297.91	-4.49	-54.57
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869800	0	38	-1.0	-44.15	320.61	-0.21	-44.36
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869801	0	36	-1.0	-46.07	312.21	-2.29	-48.36
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004869802	0	30	-1.0	-45.62	262.43	-2.00	-47.62
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CS1	REAL250004869803	0	24	-1.0	-48.26	251.39	-2.17	-50.43
CC1=COC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1C	REAL250004869804	0	27	-1.0	-49.00	260.06	-2.57	-51.57
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004869805	0	31	-1.0	-47.13	288.65	0.12	-47.01
O=C([N-]S(=O)(=O)C1=NNN=C1)C(C1CCC1)C1CCC1	REAL250004869806	0	37	-1.0	-46.53	310.45	0.38	-46.15
O=C(COC(F)F)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869807	0	21	-1.0	-44.94	225.20	-4.49	-49.43
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C(Cl)C=CS1	REAL250004869808	0	21	-1.0	-46.73	243.27	-2.38	-49.11
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C(C(C)C)O1	REAL250004869809	0	33	-1.0	-47.71	303.28	-0.88	-48.59
COCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250004869810	0	31	-1.0	-49.16	277.19	-2.77	-51.93
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CO1	REAL250004869811	0	29	-1.0	-48.96	280.59	-5.14	-54.10
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=COC(CC2CC2)=N1	REAL250004869812	0	30	-1.0	-49.17	290.71	-4.36	-53.53
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869813	0	23	-1.0	-47.18	237.12	-5.79	-52.97
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1=CN2C=[NH+]C=C2C=C1	REAL250004869814	0	27	-1.0	-105.78	265.38	0.07	-105.71
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN2C=[NH+]C=C2C=C1	REAL250004869814	1	28	0.0	-55.49	268.80	0.09	-55.40
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN2C=NC=C2C=C1	REAL250004869814	1	27	-1.0	-43.80	265.38	-0.42	-44.22
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869815	0	27	-1.0	-49.71	264.97	-2.50	-52.21
COC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCOCC1	REAL250004869816	0	32	-1.0	-42.75	272.99	-5.25	-48.00
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)OC=C1	REAL250004869817	0	30	-1.0	-50.16	279.59	-1.90	-52.06
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869818	0	30	-1.0	-43.24	281.09	-1.99	-45.23
CN1N=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1Cl	REAL250004869819	0	24	-1.0	-48.75	258.23	-3.82	-52.57
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN=C2CCCCN12	REAL250004869820	0	31	-1.0	-49.20	280.32	-1.51	-50.71
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC=CCC1	REAL250004869821	0	31	-1.0	-45.54	271.16	-1.41	-46.95
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN(CC2CC2)N=N1	REAL250004869822	0	30	-1.0	-49.87	290.65	-3.21	-53.08
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=CS1	REAL250004869823	0	24	-1.0	-46.77	246.49	-2.20	-48.97
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NN1C(C)C	REAL250004869824	0	33	-1.0	-56.23	303.75	-2.14	-58.37
CN1N=CC(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869825	0	29	-1.0	-46.37	279.15	-4.28	-50.65
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869826	0	31	-1.0	-44.60	272.35	-0.90	-45.50
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869827	0	30	-1.0	-49.02	287.58	-0.53	-49.55
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869828	0	32	-1.0	-44.64	298.44	-1.57	-46.21
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869829	0	28	-1.0	-42.87	271.78	-2.41	-45.28
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)OC(C(C)C)=N1	REAL250004869830	0	32	-1.0	-46.42	297.77	-4.51	-50.93
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC1(F)F	REAL250004869831	0	21	-1.0	-43.85	224.25	-3.28	-47.13
O=C(CCCC(=O)C1CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869832	0	32	-1.0	-52.32	298.05	-1.15	-53.47
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCC1	REAL250004869833	0	33	-1.0	-46.73	279.91	-1.34	-48.07
O=C(CSC(F)F)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869834	0	21	-1.0	-43.57	237.09	-3.39	-46.96
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)N=N1	REAL250004869835	0	28	-1.0	-48.49	281.34	-4.72	-53.21
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869836	0	33	-1.0	-46.16	294.79	-0.68	-46.84
O=C(CCC1CCC(=O)N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869837	0	31	-1.0	-49.14	284.47	-4.74	-53.88
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1C	REAL250004869838	0	36	-1.0	-45.88	294.05	-0.84	-46.72
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869839	0	29	-1.0	-46.48	268.21	-3.59	-50.07
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869840	0	32	-1.0	-44.40	282.94	-1.40	-45.80
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869841	0	36	-1.0	-46.93	306.21	-0.24	-47.17
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1Cl	REAL250004869842	0	24	-1.0	-45.46	256.52	-3.77	-49.23
CC(C)(CCC(=O)[N-]S(=O)(=O)C1=NNN=C1)[N+](=O)[O-]	REAL250004869843	0	31	-1.0	-47.01	284.26	-2.20	-49.21
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CS1	REAL250004869844	0	22	-1.0	-44.24	250.17	-2.43	-46.67
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NSC=C1	REAL250004869845	0	20	-1.0	-49.24	223.36	-4.48	-53.72
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869846	0	33	-1.0	-46.75	280.02	-1.16	-47.91
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869847	0	26	-1.0	-49.03	261.46	-2.65	-51.68
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869848	0	29	-1.0	-46.91	270.43	-3.53	-50.44
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NN2CCCC2=C1	REAL250004869849	0	28	-1.0	-57.21	266.06	-3.32	-60.53
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869850	0	33	-1.0	-46.56	277.55	-0.98	-47.54
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C(C#N)N1	REAL250004869851	0	26	-1.0	-45.01	263.85	-3.20	-48.21
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C2CCCN2N=C1	REAL250004869852	0	28	-1.0	-51.21	266.50	-3.34	-54.55
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869853	0	29	-1.0	-51.30	264.34	-2.42	-53.72
O=C(CSC1CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869854	0	25	-1.0	-45.20	255.85	-2.09	-47.29
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C(F)(F)F)CCC1	REAL250004869855	0	27	-1.0	-42.72	261.94	-1.84	-44.56
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869856	0	30	-1.0	-49.58	284.96	-2.74	-52.32
CC1=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C=NN1C	REAL250004869857	0	30	-1.0	-48.76	281.02	-3.02	-51.78
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869858	0	27	-1.0	-44.56	271.08	-2.64	-47.20
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1C[C@@H]1C1CC1	REAL250004869859	0	28	-1.0	-46.25	264.93	-1.19	-47.44
COC1CCCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004869860	0	34	-1.0	-47.09	295.36	-2.68	-49.77
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869861	0	26	-1.0	-47.25	258.93	-4.96	-52.21
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869862	0	29	-1.0	-52.04	276.54	-7.26	-59.30
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(C2CC2)=NO1	REAL250004869863	0	30	-1.0	-46.02	291.14	-1.50	-47.52
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869864	0	30	-1.0	-45.56	270.47	-1.94	-47.50
CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869865	0	32	-1.0	-57.63	296.99	-1.71	-59.34
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)(F)F	REAL250004869866	0	26	-1.0	-49.88	248.98	-2.79	-52.67
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869867	0	26	-1.0	-40.27	254.13	-4.22	-44.49
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869868	0	29	-1.0	-47.75	277.52	-4.37	-52.12
O=C(CCN1C=NC=CC1=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869869	0	29	-1.0	-49.89	280.94	-2.44	-52.33
O=C([N-]S(=O)(=O)C1=NNN=C1)C(F)=C1CCCC1	REAL250004869870	0	28	-1.0	-45.51	262.20	-1.53	-47.04
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2CCC1CC2	REAL250004869871	0	34	-1.0	-46.53	279.20	-0.83	-47.36
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=CN1C(C)C	REAL250004869872	0	34	-1.0	-53.21	303.64	-0.41	-53.62
N#CC1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869873	0	25	-1.0	-52.71	248.71	-2.61	-55.32
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869874	0	24	-1.0	-47.17	251.19	-2.22	-49.39
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869875	0	30	-1.0	-46.04	276.47	-2.52	-48.56
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869876	0	24	-1.0	-55.01	242.23	-4.17	-59.18
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NC=CC=C1Cl	REAL250004869877	0	23	-1.0	-51.47	246.76	-3.21	-54.68
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C(C2CC2)OC=N1	REAL250004869878	0	27	-1.0	-52.13	265.54	-5.04	-57.17
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C(F)C=CS1	REAL250004869879	0	21	-1.0	-50.66	234.65	-2.84	-53.50
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869880	0	33	-1.0	-45.22	288.33	-3.29	-48.51
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869881	0	30	-1.0	-46.02	275.53	-1.22	-47.24
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN=CS1	REAL250004869882	0	20	-1.0	-45.40	224.52	-4.76	-50.16
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C2OCCCN2N=C1	REAL250004869883	0	29	-1.0	-54.86	274.41	-4.67	-59.53
COC(C)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250004869884	0	31	-1.0	-44.08	273.25	-2.43	-46.51
COC1CCCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869885	0	34	-1.0	-47.94	293.95	-1.63	-49.57
CC1=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C(C)O1	REAL250004869886	0	26	-1.0	-50.05	255.60	-5.85	-55.90
O=C(CCCC1CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869887	0	30	-1.0	-44.43	275.49	-1.12	-45.55
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869888	0	28	-1.0	-48.99	272.11	-3.23	-52.22
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC2=CN=CC=C2O1	REAL250004869889	0	26	-1.0	-45.88	262.66	-3.28	-49.16
O=C(CCC1=CN=CS1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869890	0	26	-1.0	-43.57	266.90	-3.20	-46.77
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=N1	REAL250004869891	0	29	-1.0	-49.56	278.09	-4.26	-53.82
CC(C)(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250004869892	0	33	-1.0	-42.71	277.63	-1.07	-43.78
O=C(CN1CCCCC1=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869893	0	31	-1.0	-53.45	281.23	-2.90	-56.35
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004869894	0	29	-1.0	-46.23	276.95	-5.10	-51.33
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C(C2CC2)N=CO1	REAL250004869895	0	27	-1.0	-47.78	265.05	-4.95	-52.73
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(F)CCCCC1	REAL250004869896	0	30	-1.0	-45.06	267.66	-1.71	-46.77
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869897	0	24	-1.0	-49.77	255.18	-3.42	-53.19
O=C(CC1CCCC(=O)N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869898	0	31	-1.0	-50.18	278.51	-4.58	-54.76
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCSC1	REAL250004869899	0	28	-1.0	-43.05	262.69	-1.95	-45.00
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NN2CCOC2=C1	REAL250004869900	0	26	-1.0	-52.39	257.01	-6.23	-58.62
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869901	0	29	-1.0	-48.64	285.91	-0.16	-48.80
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=C1	REAL250004869902	0	32	-1.0	-50.58	294.61	-1.84	-52.42
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=N1	REAL250004869903	0	23	-1.0	-50.33	237.73	-5.64	-55.97
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869904	0	33	-1.0	-45.00	298.56	0.03	-44.97
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869905	0	26	-1.0	-43.80	266.20	-3.11	-46.91
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CON=C1C1CC1	REAL250004869906	0	27	-1.0	-44.25	266.60	-2.29	-46.54
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN(CCF)N=C1	REAL250004869907	0	27	-1.0	-46.06	271.03	-3.15	-49.21
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N1	REAL250004869908	0	28	-1.0	-43.24	282.06	-3.68	-46.92
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869909	0	24	-1.0	-47.15	237.50	-2.31	-49.46
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(C2CC2)=N1	REAL250004869910	0	31	-1.0	-50.38	292.44	-1.97	-52.35
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004869911	0	32	-1.0	-45.82	298.45	-4.33	-50.15
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004869912	0	29	-1.0	-45.99	277.19	-2.41	-48.40
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869913	0	28	-1.0	-44.19	264.77	-1.95	-46.14
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869914	0	33	-1.0	-47.64	289.21	-3.47	-51.11
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869915	0	30	-1.0	-52.71	284.11	-3.71	-56.42
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(F)CCOC1	REAL250004869916	0	25	-1.0	-43.15	240.92	-4.91	-48.06
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(CCF)CC1	REAL250004869917	0	27	-1.0	-44.84	260.37	-2.12	-46.96
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=CN1C	REAL250004869918	0	31	-1.0	-54.54	284.22	-1.13	-55.67
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250004869919	0	30	-1.0	-46.15	264.70	-1.76	-47.91
O=C(CN1C=C(Cl)C=N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869920	0	24	-1.0	-47.49	258.03	-3.28	-50.77
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C(F)F)CCCC1	REAL250004869921	0	30	-1.0	-43.47	273.99	-1.64	-45.11
CC1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250004869922	0	33	-1.0	-44.08	278.45	-1.12	-45.20
O=C(COCC1=CC=NC=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869923	0	30	-1.0	-48.31	290.10	-2.59	-50.90
N#CCCCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869924	0	30	-1.0	-49.56	286.23	-1.38	-50.94
O=C(CC1(C(F)(F)F)CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869925	0	27	-1.0	-44.63	266.04	-1.87	-46.50
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004869926	0	31	-1.0	-48.04	282.75	-3.00	-51.04
O=C(COCC1=CC=CN=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869927	0	30	-1.0	-49.24	290.06	-2.60	-51.84
CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004869928	0	31	-1.0	-48.15	293.11	-2.07	-50.22
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004869929	0	30	-1.0	-46.59	283.68	-1.68	-48.27
O=C(CC1CCC(=O)NC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869930	0	31	-1.0	-45.04	277.58	-4.96	-50.00
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN=CN=C1C1CC1	REAL250004869931	0	29	-1.0	-42.48	275.50	-1.47	-43.95
O=C(COCC1CCCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869932	0	34	-1.0	-46.89	300.68	-1.15	-48.04
O=C(CC1CC2CCC1O2)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869933	0	32	-1.0	-45.00	278.51	-3.02	-48.02
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C2CCC2)CCC1	REAL250004869934	0	34	-1.0	-45.73	285.46	-0.32	-46.05
CC1(C)CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869935	0	34	-1.0	-47.69	290.04	-0.66	-48.35
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869936	0	31	-1.0	-47.45	274.96	-1.00	-48.45
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=N1	REAL250004869937	0	25	-1.0	-50.50	250.89	-4.21	-54.71
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004869938	0	29	-1.0	-49.64	258.93	-3.79	-53.43
CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869939	0	33	-1.0	-46.70	302.03	-2.24	-48.94
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869940	0	35	-1.0	-44.11	304.44	-0.61	-44.72
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCCO1	REAL250004869941	0	31	-1.0	-45.68	268.40	-3.29	-48.97
COCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250004869942	0	34	-1.0	-48.79	293.80	-2.26	-51.05
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004869943	0	30	-1.0	-55.23	265.64	-0.85	-56.08
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCC1	REAL250004869944	0	30	-1.0	-45.25	267.59	-1.56	-46.81
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NC=C1C#N	REAL250004869945	0	27	-1.0	-44.48	274.46	-2.82	-47.30
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869946	0	29	-1.0	-43.01	266.47	-1.44	-44.45
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869947	0	33	-1.0	-47.84	286.57	-2.10	-49.94
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004869948	0	36	-1.0	-46.91	300.74	-0.71	-47.62
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869949	0	27	-1.0	-55.26	260.68	-3.48	-58.74
CC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CN(C)N=C1	REAL250004869950	0	33	-1.0	-46.23	301.08	-2.13	-48.36
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004869951	0	31	-1.0	-47.14	288.66	0.12	-47.02
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN=CC(Cl)=C1	REAL250004869952	0	23	-1.0	-41.82	250.10	-3.11	-44.93
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869953	0	38	-1.0	-44.68	315.57	0.38	-44.30
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869954	0	35	-1.0	-44.48	294.07	-0.39	-44.87
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC(=O)CC1	REAL250004869955	0	32	-1.0	-45.84	278.40	-2.28	-48.12
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NN2CCCCC2=C1	REAL250004869956	0	31	-1.0	-55.68	284.03	-2.52	-58.20
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N(C)N=C1	REAL250004869957	0	27	-1.0	-44.04	255.69	-2.98	-47.02
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869958	0	33	-1.0	-43.70	285.68	-3.13	-46.83
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC(F)CC1	REAL250004869959	0	30	-1.0	-42.77	269.28	-1.59	-44.36
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869960	0	29	-1.0	-52.37	276.48	-2.31	-54.68
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=C1C	REAL250004869961	0	29	-1.0	-52.86	272.86	-2.56	-55.42
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869962	0	27	-1.0	-43.40	261.88	-2.00	-45.40
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869963	0	30	-1.0	-50.48	287.24	-3.02	-53.50
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250004869964	0	34	-1.0	-45.55	290.59	0.04	-45.51
COC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=NN1C	REAL250004869965	0	28	-1.0	-49.72	275.02	-4.81	-54.53
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004869966	0	23	-1.0	-41.01	240.21	-3.06	-44.07
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2C=CC1C2	REAL250004869967	0	29	-1.0	-46.54	257.59	-1.48	-48.02
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=CN1	REAL250004869968	0	31	-1.0	-53.40	285.82	-1.96	-55.36
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869969	0	33	-1.0	-46.78	287.73	-1.61	-48.39
O=C([N-]S(=O)(=O)C1=NNN=C1)C1SCCCS1	REAL250004869970	0	26	-1.0	-48.37	262.99	-1.88	-50.25
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC2CC2C1	REAL250004869971	0	31	-1.0	-45.18	270.04	-1.02	-46.20
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869972	0	27	-1.0	-45.05	259.55	-1.10	-46.15
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C2NC=NC2=C1	REAL250004869973	0	27	-1.0	-55.44	264.00	-2.19	-57.63
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1(F)F	REAL250004869974	0	24	-1.0	-45.20	241.86	-2.57	-47.77
CN1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1=O	REAL250004869975	0	31	-1.0	-42.28	279.18	-3.68	-45.96
CC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)N1C=CC=N1	REAL250004869976	0	30	-1.0	-44.00	277.69	-2.80	-46.80
O=C([N-]S(=O)(=O)C1=NNN=C1)C(F)=C1CCC1	REAL250004869977	0	25	-1.0	-46.09	246.22	-2.13	-48.22
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869978	0	33	-1.0	-44.84	272.56	-1.27	-46.11
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=N1	REAL250004869979	0	30	-1.0	-48.99	293.61	-3.46	-52.45
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCC(F)C1	REAL250004869980	0	30	-1.0	-45.45	269.28	-1.59	-47.04
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1(F)Cl	REAL250004869981	0	24	-1.0	-42.52	251.91	-2.26	-44.78
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869982	0	30	-1.0	-44.52	266.15	-2.09	-46.61
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869983	0	27	-1.0	-45.27	268.53	-4.82	-50.09
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869984	0	34	-1.0	-45.46	292.89	-0.58	-46.04
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(CCC2)C1	REAL250004869985	0	31	-1.0	-45.71	276.32	-1.08	-46.79
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004869986	0	27	-1.0	-51.98	263.95	-4.39	-56.37
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869987	0	27	-1.0	-55.28	263.54	-3.31	-58.59
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869988	0	31	-1.0	-46.39	279.65	-0.94	-47.33
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC(=O)C1	REAL250004869989	0	26	-1.0	-43.31	247.90	-3.24	-46.55
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN2CCCCC2=C1	REAL250004869990	0	32	-1.0	-55.11	289.33	-0.66	-55.77
COCC1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004869991	0	31	-1.0	-45.36	284.44	-3.13	-48.49
CC1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1(F)Cl	REAL250004869992	0	27	-1.0	-39.56	271.19	-1.66	-41.22
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004869993	0	33	-1.0	-43.48	289.49	-1.03	-44.51
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869994	0	31	-1.0	-45.92	293.16	-2.45	-48.37
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCCC1C1CC1	REAL250004869995	0	37	-1.0	-45.25	308.31	0.30	-44.95
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NN2CCOCC2=C1	REAL250004869996	0	29	-1.0	-54.12	274.96	-4.94	-59.06
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004869997	0	27	-1.0	-53.84	262.78	-3.45	-57.29
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(CF)CCC1	REAL250004869998	0	27	-1.0	-48.53	250.48	-2.02	-50.55
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=N1	REAL250004869999	0	27	-1.0	-49.74	272.10	-4.22	-53.96
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN(C2CCC2)N=N1	REAL250004870000	0	30	-1.0	-49.54	283.22	-3.65	-53.19
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870001	0	36	-1.0	-46.29	310.65	-0.28	-46.57
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870002	0	33	-1.0	-48.45	301.08	-2.16	-50.61
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC(C2CC2)=C1	REAL250004870003	0	31	-1.0	-49.69	287.71	0.26	-49.43
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004870004	0	25	-1.0	-45.96	253.78	-3.46	-49.42
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004870005	0	30	-1.0	-50.84	282.72	-3.98	-54.82
N#CCCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870006	0	27	-1.0	-45.79	264.73	-2.16	-47.95
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870007	0	30	-1.0	-46.01	280.38	-1.85	-47.86
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870008	0	30	-1.0	-49.41	282.14	-0.75	-50.16
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870009	0	30	-1.0	-46.81	280.48	-1.79	-48.60
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870010	0	28	-1.0	-47.82	267.83	-1.62	-49.44
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004870011	0	33	-1.0	-45.52	283.90	-1.07	-46.59
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=CN1	REAL250004870012	0	31	-1.0	-53.61	284.44	-2.15	-55.76
O=C(C=CC1CCCCCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870013	0	37	-1.0	-45.90	309.63	0.09	-45.81
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@H]1C1CCC1	REAL250004870014	0	31	-1.0	-46.79	280.92	-0.70	-47.49
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004870015	0	32	-1.0	-46.35	274.21	-0.94	-47.29
CC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)N1C=CN=C1	REAL250004870016	0	30	-1.0	-41.04	278.30	-1.29	-42.33
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004870017	0	30	-1.0	-54.23	284.31	-2.60	-56.83
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870018	0	27	-1.0	-54.48	269.08	-2.74	-57.22
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@]12C[C@H]1COC2	REAL250004870019	0	26	-1.0	-44.13	247.72	-4.18	-48.31
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004870020	0	27	-1.0	-49.00	277.70	-2.55	-51.55
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870021	0	33	-1.0	-53.40	296.70	-4.48	-57.88
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC1C1CCCC1	REAL250004870022	0	34	-1.0	-48.29	291.63	-0.33	-48.62
CSCC1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004870023	0	31	-1.0	-44.83	293.79	-1.05	-45.88
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870024	0	32	-1.0	-46.11	277.04	-1.78	-47.89
N#CC1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCCC1	REAL250004870025	0	34	-1.0	-49.82	293.44	-1.25	-51.07
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870026	0	31	-1.0	-45.64	285.61	-1.54	-47.18
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870027	0	32	-1.0	-47.93	277.04	-2.58	-50.51
CC(=CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)(C)C	REAL250004870028	0	33	-1.0	-46.74	284.89	-1.27	-48.01
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=NNN=C2)N=N1	REAL250004870029	0	27	-1.0	-53.64	271.40	-4.15	-57.79
O=C(CN1C=C(C2CC2)C=N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870030	0	31	-1.0	-50.19	292.26	-1.66	-51.85
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(CC2(F)F)C1	REAL250004870031	0	28	-1.0	-41.51	272.98	-1.38	-42.89
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2CC2C1	REAL250004870032	0	28	-1.0	-44.89	253.16	-1.67	-46.56
CC(=CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CO1	REAL250004870033	0	28	-1.0	-45.75	270.24	-1.83	-47.58
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=NN1C(F)F	REAL250004870034	0	24	-1.0	-47.36	248.52	-3.26	-50.62
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870035	0	33	-1.0	-50.00	295.38	-0.13	-50.13
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250004870036	0	33	-1.0	-44.57	299.64	-2.20	-46.77
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCC2CC21	REAL250004870037	0	31	-1.0	-46.56	269.44	-1.09	-47.65
O=C(CCCC1=CC=CN=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870038	0	32	-1.0	-47.05	298.47	-1.43	-48.48
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C(CF)C=C1	REAL250004870039	0	27	-1.0	-48.18	266.35	-0.98	-49.16
COC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCOC1	REAL250004870040	0	32	-1.0	-46.37	287.80	-3.94	-50.31
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870041	0	27	-1.0	-45.39	266.04	-1.75	-47.14
COCCCOCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870042	0	34	-1.0	-43.53	311.58	-4.32	-47.85
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870043	0	30	-1.0	-46.85	288.45	-3.92	-50.77
CC1=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)OC=C1	REAL250004870044	0	27	-1.0	-47.30	262.05	-2.46	-49.76
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN=C2CCCN12	REAL250004870045	0	28	-1.0	-51.34	266.17	-2.43	-53.77
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870046	0	32	-1.0	-44.01	287.61	-1.44	-45.45
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(N)=N1	REAL250004870047	0	27	-1.0	-41.68	260.44	-4.73	-46.41
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C2CCCCN2C=C1	REAL250004870048	0	32	-1.0	-55.51	286.47	-0.68	-56.19
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C(C2CC2)C=C1	REAL250004870049	0	31	-1.0	-48.03	287.56	0.29	-47.74
COC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCCC1	REAL250004870050	0	34	-1.0	-47.05	297.02	-1.34	-48.39
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870051	0	30	-1.0	-44.26	280.91	-1.73	-45.99
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870052	0	30	-1.0	-45.59	263.21	-1.87	-47.46
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(C1)CCCCC2	REAL250004870053	0	37	-1.0	-45.83	307.14	-0.01	-45.84
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870054	0	31	-1.0	-49.16	271.07	-1.97	-51.13
CC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCCO1	REAL250004870055	0	34	-1.0	-45.34	290.75	-2.58	-47.92
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NOC2=C1COCC2	REAL250004870056	0	28	-1.0	-49.75	268.33	-4.34	-54.09
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN(C2CC2)N=N1	REAL250004870057	0	27	-1.0	-49.89	267.55	-4.11	-54.00
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004870058	0	27	-1.0	-43.54	263.17	-2.05	-45.59
O=C(COCC(F)F)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870059	0	24	-1.0	-52.01	248.47	-3.58	-55.59
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004870060	0	34	-1.0	-45.99	292.07	-0.81	-46.80
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870061	0	34	-1.0	-45.46	302.26	-2.38	-47.84
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NC=CC=C1F	REAL250004870062	0	23	-1.0	-55.12	238.77	-3.63	-58.75
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870063	0	24	-1.0	-48.48	239.97	-3.24	-51.72
COCC(OC)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870064	0	28	-1.0	-45.24	264.33	-4.69	-49.93
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN=C2COCCN12	REAL250004870065	0	29	-1.0	-47.10	271.56	-3.92	-51.02
N#CC1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCOCC1	REAL250004870066	0	32	-1.0	-47.65	285.00	-3.60	-51.25
CC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CO1	REAL250004870067	0	30	-1.0	-43.78	279.57	-1.74	-45.52
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C2CCCCCCC21	REAL250004870068	0	37	-1.0	-46.95	306.17	0.17	-46.78
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC2=NN=NN2C=C1	REAL250004870069	0	25	-1.0	-41.43	255.14	-3.71	-45.14
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC(C2CC2)CC1	REAL250004870070	0	37	-1.0	-46.38	307.07	0.23	-46.15
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870071	0	33	-1.0	-47.40	298.11	-1.56	-48.96
COC1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870072	0	28	-1.0	-47.77	260.91	-3.97	-51.74
CCOC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250004870073	0	31	-1.0	-48.09	283.03	-1.61	-49.70
O=C(C=CC1=CC=CS1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870074	0	25	-1.0	-46.98	260.93	-1.64	-48.62
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870075	0	33	-1.0	-49.36	298.55	0.09	-49.27
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN(C2CC2)N=C1	REAL250004870076	0	28	-1.0	-47.95	272.41	-2.60	-50.55
CC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=NC=C1	REAL250004870077	0	32	-1.0	-43.42	290.90	-1.74	-45.16
O=C(CC1=CSC=N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870078	0	23	-1.0	-49.51	244.24	-4.06	-53.57
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1COC(=O)N1	REAL250004870079	0	23	-1.0	-44.06	233.12	-7.62	-51.68
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCC2(CC2)C1	REAL250004870080	0	34	-1.0	-46.10	294.47	-0.39	-46.49
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870081	0	30	-1.0	-43.81	280.60	-2.06	-45.87
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870082	0	27	-1.0	-45.28	262.66	-1.67	-46.95
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=N[N-]N=C1	REAL250004870082	1	27	-1.0	-88.25	261.61	-1.21	-89.46
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870082	1	28	0.0	-43.33	265.04	-1.19	-44.52
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1C	REAL250004870083	0	31	-1.0	-48.98	282.37	-1.75	-50.73
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870084	0	30	-1.0	-63.31	283.96	-3.15	-66.46
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870085	0	24	-1.0	-42.31	252.34	-3.16	-45.47
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC(C)=C1	REAL250004870086	0	33	-1.0	-46.64	303.56	0.07	-46.57
CCOC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250004870087	0	31	-1.0	-46.45	278.11	-3.11	-49.56
CCCCC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)C	REAL250004870088	0	38	-1.0	-44.72	314.95	0.46	-44.26
COC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCC1	REAL250004870089	0	31	-1.0	-48.02	277.16	-1.90	-49.92
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004870090	0	26	-1.0	-45.05	247.39	-4.10	-49.15
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004870091	0	28	-1.0	-45.62	255.31	-1.60	-47.22
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC2(CC2)CC1	REAL250004870092	0	34	-1.0	-45.15	294.29	-0.37	-45.52
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004870093	0	24	-1.0	-53.88	257.35	-3.64	-57.52
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C(Cl)SC=C1	REAL250004870094	0	21	-1.0	-47.01	243.28	-2.38	-49.39
CC(=CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CS1	REAL250004870095	0	28	-1.0	-44.93	279.28	-0.87	-45.80
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(CC2)C1	REAL250004870096	0	28	-1.0	-45.12	259.83	-1.54	-46.66
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)N=N1	REAL250004870097	0	29	-1.0	-50.74	278.93	-3.97	-54.71
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870098	0	27	-1.0	-48.58	262.73	-3.33	-51.91
O=C(CC1=CC(C2CC2)=NO1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870099	0	30	-1.0	-46.69	287.82	-1.55	-48.24
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CSC=C1Cl	REAL250004870100	0	21	-1.0	-47.55	243.25	-2.44	-49.99
CCC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)(C)C	REAL250004870101	0	38	-1.0	-45.35	297.31	-0.98	-46.33
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870102	0	30	-1.0	-45.36	279.45	-0.31	-45.67
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C(C(F)F)O1	REAL250004870103	0	24	-1.0	-47.01	255.40	-2.84	-49.85
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C(C(F)F)N=CO1	REAL250004870104	0	23	-1.0	-49.36	245.06	-6.34	-55.70
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)C2=NNN=C2)S1	REAL250004870105	0	27	-1.0	-46.88	277.96	-2.75	-49.63
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=NC2=CC=NN21	REAL250004870106	0	26	-1.0	-49.22	259.57	-2.76	-51.98
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN2CCOCC2=N1	REAL250004870107	0	29	-1.0	-55.39	274.87	-4.18	-59.57
CCOC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)C	REAL250004870108	0	33	-1.0	-47.24	289.15	-1.45	-48.69
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)C	REAL250004870109	0	33	-1.0	-42.63	288.30	-3.92	-46.55
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870110	0	30	-1.0	-43.36	271.96	-4.46	-47.82
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870111	0	23	-1.0	-42.59	234.84	-3.87	-46.46
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870112	0	26	-1.0	-42.94	256.34	-3.13	-46.07
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004870113	0	28	-1.0	-45.50	273.12	-1.62	-47.12
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004870114	0	29	-1.0	-60.79	274.80	-5.99	-66.78
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870115	0	30	-1.0	-43.42	273.79	-5.09	-48.51
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1CCC(=O)O1	REAL250004870116	0	24	-1.0	-48.94	239.24	-2.85	-51.79
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870117	0	26	-1.0	-44.09	252.25	-4.97	-49.06
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NC=C2C=CC=CN21	REAL250004870118	0	27	-1.0	-56.73	264.04	-1.47	-58.20
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870119	0	29	-1.0	-43.48	276.21	-2.55	-46.03
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)S1	REAL250004870120	0	27	-1.0	-47.69	268.29	-1.42	-49.11
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CC1CCCC2	REAL250004870121	0	31	-1.0	-47.86	270.32	-1.10	-48.96
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C(F)F)CCC1	REAL250004870122	0	27	-1.0	-50.52	257.70	-1.91	-52.43
CC1OC(C)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1C	REAL250004870123	0	34	-1.0	-43.85	292.33	-2.90	-46.75
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@]12CCC[C@H]1OCC2	REAL250004870124	0	32	-1.0	-45.96	276.97	-3.13	-49.09
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870125	0	30	-1.0	-48.52	269.18	-2.77	-51.29
CSC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CO1	REAL250004870126	0	25	-1.0	-47.61	265.71	-2.73	-50.34
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=COC(C(F)F)=C1	REAL250004870127	0	24	-1.0	-46.84	255.69	-2.85	-49.69
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC(C2CC2)C1	REAL250004870128	0	31	-1.0	-45.75	280.10	-0.74	-46.49
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870129	0	31	-1.0	-59.00	281.37	-3.50	-62.50
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004870130	0	28	-1.0	-45.89	279.54	-0.93	-46.82
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(F)CCOCC1	REAL250004870131	0	28	-1.0	-43.99	259.12	-4.10	-48.09
CC1C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1C1CC1	REAL250004870132	0	31	-1.0	-46.91	282.96	-0.70	-47.61
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCC12CC2	REAL250004870133	0	31	-1.0	-47.34	274.37	-1.18	-48.52
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC2CCC1C2	REAL250004870134	0	34	-1.0	-48.72	281.74	-1.06	-49.78
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1C	REAL250004870135	0	30	-1.0	-45.25	277.81	-3.61	-48.86
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870136	0	30	-1.0	-43.23	272.59	-2.49	-45.72
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=CN=N1	REAL250004870137	0	22	-1.0	-50.25	229.25	-4.81	-55.06
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870138	0	27	-1.0	-57.75	261.72	-3.13	-60.88
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(C)O1	REAL250004870139	0	31	-1.0	-43.60	273.00	-3.49	-47.09
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2CC1C1CC12	REAL250004870140	0	32	-1.0	-46.92	264.20	-1.04	-47.96
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(C)=N1	REAL250004870141	0	30	-1.0	-48.56	282.43	-2.67	-51.23
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004870142	0	27	-1.0	-43.28	276.56	-2.72	-46.00
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)C(C)(C)C	REAL250004870143	0	38	-1.0	-45.04	296.79	-1.06	-46.10
CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCNC1=O	REAL250004870144	0	31	-1.0	-46.76	271.65	-4.83	-51.59
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250004870145	0	33	-1.0	-44.36	300.03	-1.87	-46.23
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870146	0	26	-1.0	-50.57	259.36	-3.02	-53.59
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870147	0	26	-1.0	-40.60	256.02	-2.98	-43.58
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CO1	REAL250004870148	0	22	-1.0	-41.74	241.91	-3.42	-45.16
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN(C(F)F)N=C1	REAL250004870149	0	24	-1.0	-45.68	256.26	-3.98	-49.66
CCOCCCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870150	0	36	-1.0	-46.01	320.90	-1.86	-47.87
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NC=C2CCCCN21	REAL250004870151	0	31	-1.0	-52.62	280.79	-1.90	-54.52
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870152	0	23	-1.0	-50.72	234.09	-4.02	-54.74
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN2C=CN=C2N=C1	REAL250004870153	0	26	-1.0	-43.70	260.05	-0.71	-44.41
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870154	0	31	-1.0	-46.06	277.80	-0.61	-46.67
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1C	REAL250004870155	0	30	-1.0	-48.53	280.13	-2.79	-51.32
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN(CC2CC2)N=C1	REAL250004870156	0	31	-1.0	-47.64	295.60	-1.71	-49.35
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN=C2C=CNC2=C1	REAL250004870157	0	27	-1.0	-50.67	264.34	-3.69	-54.36
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)N=C1	REAL250004870158	0	32	-1.0	-51.21	297.12	-1.44	-52.65
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004870159	0	32	-1.0	-50.46	276.43	-2.13	-52.59
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004870160	0	22	-1.0	-48.72	232.04	-6.24	-54.96
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN=C(C2CC2)O1	REAL250004870161	0	27	-1.0	-47.20	268.74	-4.45	-51.65
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004870162	0	26	-1.0	-47.47	258.16	-5.63	-53.10
CN1CCC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C1=O	REAL250004870163	0	31	-1.0	-59.20	280.80	-2.22	-61.42
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870164	0	36	-1.0	-47.76	297.06	-0.69	-48.45
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C(C2CC2)SC=N1	REAL250004870165	0	27	-1.0	-52.69	271.27	-2.72	-55.41
O=C(CC1=CC=C(F)C=N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870166	0	26	-1.0	-48.41	260.62	-2.77	-51.18
CC1=COC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870167	0	24	-1.0	-48.48	242.69	-3.23	-51.71
O=C(C=CC1=CC=CC=C1F)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870168	0	28	-1.0	-49.96	276.19	-0.68	-50.64
O=C(C=CC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870169	0	28	-1.0	-45.26	277.23	-0.67	-45.93
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=CN2N=CC=C12	REAL250004870170	0	27	-1.0	-49.81	263.45	-1.75	-51.56
O=C(CC1CCNC1=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870171	0	28	-1.0	-58.59	259.72	-4.57	-63.16
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870172	0	27	-1.0	-46.26	256.34	-6.43	-52.69
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)NC=N1	REAL250004870173	0	24	-1.0	-46.20	237.50	-3.87	-50.07
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)C3=NNN=C3)CC2)=C1	REAL250004870174	0	30	-1.0	-43.03	284.47	-1.26	-44.29
CN1C=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC1=O	REAL250004870175	0	26	-1.0	-54.34	259.49	-3.42	-57.76
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004870176	0	33	-1.0	-47.87	292.32	-4.71	-52.58
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CCC[NH+](CCC1)C2	REAL250004870177	0	37	0.0	-56.40	295.39	-1.34	-57.74
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870178	0	32	-1.0	-44.47	277.19	-0.92	-45.39
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C2(CC2)C12CC2	REAL250004870179	0	29	-1.0	-48.14	276.19	-0.46	-48.60
CC(C)(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)CC(F)F	REAL250004870180	0	32	-1.0	-43.17	278.64	-1.62	-44.79
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC=CCC1	REAL250004870181	0	31	-1.0	-44.87	268.92	-1.18	-46.05
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1C	REAL250004870182	0	31	-1.0	-53.71	284.73	-0.93	-54.64
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC(F)(F)C1	REAL250004870183	0	27	-1.0	-40.95	257.25	-2.28	-43.23
CC(C)OC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250004870184	0	34	-1.0	-46.25	295.18	-2.45	-48.70
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC(=O)N1	REAL250004870185	0	28	-1.0	-45.08	261.89	-5.71	-50.79
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870186	0	30	-1.0	-55.14	278.60	-2.44	-57.58
O=C(C=CC1=CSC=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870187	0	25	-1.0	-46.91	260.78	-1.76	-48.67
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CO1	REAL250004870188	0	32	-1.0	-49.67	299.38	-4.76	-54.43
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870189	0	31	-1.0	-44.86	285.23	-0.43	-45.29
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870190	0	30	-1.0	-42.71	262.73	-1.94	-44.65
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)(C1)C2	REAL250004870191	0	37	-1.0	-46.80	321.46	0.13	-46.67
CC1COC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870192	0	28	-1.0	-48.10	257.67	-2.97	-51.07
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1CCO[C@H]1C1CC1	REAL250004870193	0	32	-1.0	-44.67	285.64	-2.39	-47.06
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004870194	0	33	-1.0	-54.91	300.70	-1.76	-56.67
CC1(C)COC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870195	0	34	-1.0	-49.55	297.47	-2.03	-51.58
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870196	0	31	-1.0	-46.17	275.82	-3.67	-49.84
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004870197	0	31	-1.0	-44.72	275.27	-1.24	-45.96
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC=CCCC1	REAL250004870198	0	34	-1.0	-44.82	280.27	-0.78	-45.60
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870199	0	31	-1.0	-47.64	282.75	-1.79	-49.43
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=NN1C1CC1	REAL250004870200	0	28	-1.0	-45.09	268.69	-2.02	-47.11
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870201	0	26	-1.0	-41.34	256.16	-2.99	-44.33
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCCO1	REAL250004870202	0	31	-1.0	-46.38	269.09	-2.34	-48.72
O=C(COCC1=CC=CC=N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870203	0	30	-1.0	-48.23	287.99	-2.53	-50.76
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C2CC2)CCC1	REAL250004870204	0	31	-1.0	-46.61	270.93	-0.99	-47.60
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C2CC2)CC1	REAL250004870205	0	28	-1.0	-46.54	255.57	-1.23	-47.77
COC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCSC1	REAL250004870206	0	29	-1.0	-41.67	269.60	-3.67	-45.34
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C2CCCCC2)CC1	REAL250004870207	0	37	-1.0	-48.62	307.15	0.20	-48.42
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870208	0	27	-1.0	-55.38	263.62	-2.35	-57.73
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870209	0	32	-1.0	-46.66	284.34	-2.72	-49.38
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870210	0	31	-1.0	-56.03	281.17	-5.71	-61.74
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870211	0	31	-1.0	-46.04	273.03	-1.35	-47.39
C#CCSCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870212	0	23	-1.0	-46.87	251.18	-2.38	-49.25
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870213	0	28	-1.0	-51.84	276.44	-3.15	-54.99
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NC=CC=N1	REAL250004870214	0	22	-1.0	-54.70	229.84	-4.52	-59.22
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C2CCC(=O)C21	REAL250004870215	0	27	-1.0	-47.23	257.19	-2.50	-49.73
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870216	0	28	-1.0	-54.64	274.74	-5.81	-60.45
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870217	0	31	-1.0	-50.73	280.15	-2.63	-53.36
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N(C)C1=O	REAL250004870218	0	28	-1.0	-45.70	270.01	-3.15	-48.85
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870219	0	23	-1.0	-44.23	235.73	-3.83	-48.06
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870220	0	25	-1.0	-43.28	251.82	-4.07	-47.35
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@]12C[C@H]1CCC2	REAL250004870221	0	28	-1.0	-47.90	256.71	-1.66	-49.56
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870222	0	28	-1.0	-55.64	275.22	-1.27	-56.91
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870223	0	31	-1.0	-44.92	272.69	-1.06	-45.98
O=C(CC1CCCC1(F)F)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870224	0	30	-1.0	-43.39	274.91	-1.46	-44.85
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC[C@@H]2C[C@@H]2CC1	REAL250004870225	0	34	-1.0	-45.15	285.95	-0.42	-45.57
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870226	0	28	-1.0	-45.42	275.36	-0.77	-46.19
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=CCC1	REAL250004870227	0	28	-1.0	-46.29	256.19	-1.92	-48.21
CCCCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004870228	0	33	-1.0	-48.22	296.78	-0.71	-48.93
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)=NO1	REAL250004870229	0	26	-1.0	-51.99	256.90	-3.04	-55.03
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870230	0	38	-1.0	-45.61	298.22	-1.08	-46.69
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@]12C[C@H]1COC21CCC1	REAL250004870231	0	33	-1.0	-47.60	288.26	-2.24	-49.84
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870232	0	26	-1.0	-46.09	257.68	-3.05	-49.14
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870233	0	30	-1.0	-43.58	272.42	-1.63	-45.21
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870234	0	31	-1.0	-46.13	292.34	-2.22	-48.35
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC2=CC=CN2C=N1	REAL250004870235	0	27	-1.0	-54.19	266.25	-0.48	-54.67
C=CC1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCCC1	REAL250004870236	0	37	-1.0	-43.85	297.15	-0.45	-44.30
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870237	0	30	-1.0	-44.69	288.76	-1.83	-46.52
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004870238	0	33	-1.0	-54.30	303.00	-2.07	-56.37
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN(C2CCC2)N=C1	REAL250004870239	0	31	-1.0	-48.07	288.23	-2.19	-50.26
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC2=NC=CC=C2O1	REAL250004870240	0	26	-1.0	-49.54	262.70	-3.36	-52.90
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=NN1C1CCC1	REAL250004870241	0	31	-1.0	-44.81	284.78	-1.44	-46.25
CC1=C(C=CC(=O)[N-]S(=O)(=O)C2=NNN=C2)SC=N1	REAL250004870242	0	27	-1.0	-46.64	275.48	-2.93	-49.57
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC2=C1OCC2	REAL250004870243	0	29	-1.0	-56.38	273.30	-1.02	-57.40
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)=NO1	REAL250004870244	0	29	-1.0	-47.08	279.05	-2.33	-49.41
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=N[N-]N=C1	REAL250004870245	0	35	-1.0	-84.82	291.83	-1.40	-86.22
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=N[N-]N=C1	REAL250004870245	1	35	-1.0	-84.82	291.84	-1.44	-86.26
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870245	1	36	0.0	-38.96	295.40	-1.39	-40.35
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870245	1	36	0.0	-39.13	295.26	-1.42	-40.55
O=C(C=CC1=CN=CC(F)=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870246	0	27	-1.0	-43.80	271.98	-2.42	-46.22
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870247	0	31	-1.0	-43.17	278.27	-3.35	-46.52
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870248	0	33	-1.0	-46.77	294.92	-0.19	-46.96
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NC=N1	REAL250004870249	0	26	-1.0	-45.48	261.53	-5.47	-50.95
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004870250	0	26	-1.0	-48.62	261.37	-7.23	-55.85
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1CSCC(=O)N1	REAL250004870251	0	26	-1.0	-41.60	260.63	-5.57	-47.17
CC(C)(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C(F)F	REAL250004870252	0	29	-1.0	-41.80	264.05	-2.17	-43.97
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870253	0	28	-1.0	-45.60	260.51	-4.24	-49.84
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C(F)O1	REAL250004870254	0	21	-1.0	-42.94	227.23	-3.80	-46.74
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCCC1F	REAL250004870255	0	30	-1.0	-47.07	267.48	-1.41	-48.48
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870256	0	36	-1.0	-48.15	294.56	-1.11	-49.26
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(C)=C1	REAL250004870257	0	29	-1.0	-51.17	271.70	-2.41	-53.58
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC=CC1	REAL250004870258	0	28	-1.0	-45.44	255.89	-1.92	-47.36
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)COC1	REAL250004870259	0	31	-1.0	-45.74	270.87	-3.72	-49.46
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C2C=COC2=CC=N1	REAL250004870260	0	26	-1.0	-53.87	259.43	-3.38	-57.25
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1C	REAL250004870261	0	29	-1.0	-52.51	272.95	-2.52	-55.03
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN2CCCCC2=N1	REAL250004870262	0	31	-1.0	-57.08	283.96	-1.81	-58.89
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870263	0	31	-1.0	-44.53	289.16	-1.58	-46.11
O=C(CC1CCCOCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870264	0	34	-1.0	-44.28	283.79	-2.93	-47.21
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004870265	0	28	-1.0	-47.87	277.24	-2.74	-50.61
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004870266	0	36	-1.0	-46.74	296.74	-0.81	-47.55
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)COC1	REAL250004870267	0	34	-1.0	-46.74	290.48	-3.06	-49.80
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)N=N1	REAL250004870268	0	26	-1.0	-57.15	256.78	-4.67	-61.82
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870269	0	29	-1.0	-43.63	279.07	-2.27	-45.90
CC1(C)C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C1(C)C	REAL250004870270	0	36	-1.0	-46.10	303.72	-0.60	-46.70
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)C2)C1	REAL250004870271	0	37	-1.0	-45.53	313.69	-0.05	-45.58
CC(C)CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)C	REAL250004870272	0	38	-1.0	-45.91	310.16	-0.52	-46.43
CC1(C)C2CCC(C2)C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870273	0	37	-1.0	-47.59	295.57	-0.52	-48.11
C[C@@H](C(=O)[N-]S(=O)(=O)C1=NNN=C1)N1C=NN=N1	REAL250004870274	0	25	-1.0	-37.80	247.03	-4.56	-42.36
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870275	0	27	-1.0	-46.11	260.49	-5.91	-52.02
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250004870276	0	31	-1.0	-43.49	277.03	-1.36	-44.85
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(F)=C1	REAL250004870277	0	25	-1.0	-45.81	263.71	-1.34	-47.15
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC=N1	REAL250004870278	0	27	-1.0	-50.08	270.48	-6.76	-56.84
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870279	0	27	-1.0	-59.68	269.13	-6.94	-66.62
CC1(OCC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250004870280	0	34	-1.0	-47.89	294.34	-1.42	-49.31
O=C(CCC1CC(F)(F)C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870281	0	30	-1.0	-43.17	283.67	-1.21	-44.38
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=C1F	REAL250004870282	0	26	-1.0	-50.01	260.99	-3.14	-53.15
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004870283	0	29	-1.0	-46.04	262.76	-3.37	-49.41
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870284	0	33	-1.0	-44.30	293.87	-0.74	-45.04
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCO1	REAL250004870285	0	34	-1.0	-45.64	288.71	-2.94	-48.58
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1C[C@@H](OC(F)F)C1	REAL250004870286	0	28	-1.0	-46.47	273.13	-3.60	-50.07
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870287	0	33	-1.0	-42.55	286.87	-0.90	-43.45
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1CCC[C@H]1C1CC1	REAL250004870288	0	34	-1.0	-47.33	292.03	-0.30	-47.63
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870289	0	31	-1.0	-47.02	278.30	-3.30	-50.32
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2CCCC21	REAL250004870290	0	31	-1.0	-46.99	270.11	-1.19	-48.18
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870291	0	30	-1.0	-50.22	282.29	-2.28	-52.50
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CS1	REAL250004870292	0	26	-1.0	-51.22	267.51	-3.55	-54.77
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC2CC2CC1	REAL250004870293	0	34	-1.0	-45.32	277.23	-0.72	-46.04
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870294	0	34	-1.0	-44.23	286.69	-0.54	-44.77
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CCCOCC1	REAL250004870295	0	29	-1.0	-46.51	261.30	-3.30	-49.81
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870296	0	34	-1.0	-48.13	290.07	-0.65	-48.78
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870297	0	27	-1.0	-47.04	265.56	-2.48	-49.52
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C(C2CC2)O1	REAL250004870298	0	28	-1.0	-49.25	274.20	-1.50	-50.75
CC1(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004870299	0	30	-1.0	-44.27	270.20	-1.52	-45.79
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004870300	0	32	-1.0	-47.92	275.87	-0.60	-48.52
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870301	0	34	-1.0	-44.67	283.09	-0.65	-45.32
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870302	0	33	-1.0	-48.01	294.40	0.37	-47.64
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870303	0	27	-1.0	-66.71	263.23	-2.31	-69.02
O=C(CC1=NOC(C2CC2)=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870304	0	30	-1.0	-51.86	288.55	-1.45	-53.31
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870305	0	28	-1.0	-47.33	270.68	-0.72	-48.05
O=C(C=CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870306	0	28	-1.0	-45.92	277.09	-0.65	-46.57
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004870307	0	34	-1.0	-45.92	280.85	-0.62	-46.54
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870308	0	26	-1.0	-45.01	257.56	-3.24	-48.25
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN2CCOCC2=C1	REAL250004870309	0	30	-1.0	-53.01	280.27	-3.07	-56.08
COC1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004870310	0	28	-1.0	-46.26	260.86	-3.95	-50.21
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870311	0	34	-1.0	-44.61	288.29	-0.33	-44.94
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870312	0	23	-1.0	-43.49	246.26	-3.71	-47.20
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C2C=CC=CN2C=N1	REAL250004870313	0	27	-1.0	-62.35	264.90	-0.69	-63.04
CCOCCOCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870314	0	34	-1.0	-44.96	311.89	-3.96	-48.92
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@H]1C1CCCO1	REAL250004870315	0	32	-1.0	-50.09	289.31	-2.47	-52.56
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870316	0	26	-1.0	-40.65	246.31	-2.95	-43.60
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCNC(=O)C1	REAL250004870317	0	31	-1.0	-50.10	276.27	-5.37	-55.47
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870318	0	27	-1.0	-44.81	272.61	-1.46	-46.27
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC=CCO1	REAL250004870319	0	26	-1.0	-47.78	246.95	-2.97	-50.75
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870320	0	27	-1.0	-46.77	255.25	-2.06	-48.83
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(CC2(F)F)C1	REAL250004870321	0	28	-1.0	-41.51	272.98	-1.38	-42.89
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1C1CC1	REAL250004870322	0	31	-1.0	-49.69	282.16	0.23	-49.46
O=C(C=CC1=NC=CS1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870323	0	24	-1.0	-46.44	258.31	-3.36	-49.80
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1C	REAL250004870324	0	31	-1.0	-48.08	287.83	-1.77	-49.85
COC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=CS1	REAL250004870325	0	25	-1.0	-53.89	259.44	-2.47	-56.36
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C(F)(F)C12CCC2	REAL250004870326	0	28	-1.0	-44.76	269.48	-1.34	-46.10
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870327	0	30	-1.0	-44.44	278.30	-1.46	-45.90
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCCO1	REAL250004870328	0	33	-1.0	-47.13	293.27	-1.94	-49.07
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870329	0	30	-1.0	-46.04	277.85	-3.95	-49.99
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1=NNN=C1	REAL250004870330	0	25	-1.0	-46.29	251.48	-3.06	-49.35
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(C)=N1	REAL250004870331	0	33	-1.0	-48.33	304.07	-1.93	-50.26
CCCN1N=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1C	REAL250004870332	0	33	-1.0	-47.99	301.61	-2.02	-50.01
O=C(COCC(F)(F)F)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870333	0	24	-1.0	-47.04	255.03	-3.43	-50.47
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCCO1	REAL250004870334	0	34	-1.0	-47.87	289.73	-1.77	-49.64
CCC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)C	REAL250004870335	0	32	-1.0	-44.00	271.95	-1.07	-45.07
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=COC2=C1COC2	REAL250004870336	0	26	-1.0	-47.69	257.20	-4.47	-52.16
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870337	0	31	-1.0	-48.38	286.08	0.15	-48.23
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)C1=NNN=C1)CC2	REAL250004870338	0	37	-1.0	-48.24	296.77	-0.29	-48.53
N#CC1=CN(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)N=C1	REAL250004870339	0	25	-1.0	-47.67	262.23	-3.34	-51.01
CC(=CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)C	REAL250004870340	0	30	-1.0	-46.36	268.44	-1.68	-48.04
O=C(CCC1=CON=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870341	0	26	-1.0	-43.30	257.13	-3.04	-46.34
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C2CCOCC21	REAL250004870342	0	29	-1.0	-49.37	255.28	-2.10	-51.47
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004870343	0	30	-1.0	-46.03	283.70	-1.64	-47.67
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C(C)O1	REAL250004870344	0	30	-1.0	-48.50	282.51	-1.51	-50.01
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C(C)O1	REAL250004870345	0	30	-1.0	-47.73	282.51	-1.51	-49.24
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870346	0	32	-1.0	-51.46	284.25	-1.70	-53.16
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870347	0	28	-1.0	-42.88	256.58	-4.02	-46.90
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004870348	0	31	-1.0	-53.80	293.53	-2.11	-55.91
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870349	0	38	-1.0	-44.46	313.34	-0.49	-44.95
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C(C)O1	REAL250004870350	0	33	-1.0	-47.39	304.01	-0.73	-48.12
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)OC=N1	REAL250004870351	0	26	-1.0	-46.31	254.96	-5.87	-52.18
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C(C2CCC2)OC=N1	REAL250004870352	0	30	-1.0	-51.47	281.33	-4.48	-55.95
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=CS1	REAL250004870353	0	23	-1.0	-50.74	242.35	-4.20	-54.94
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870354	0	33	-1.0	-46.71	280.71	-1.39	-48.10
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N(C)N=C1	REAL250004870355	0	33	-1.0	-44.99	296.68	-1.64	-46.63
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CSC2=NC=CN12	REAL250004870356	0	24	-1.0	-42.82	253.70	-2.05	-44.87
CSC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)C	REAL250004870357	0	30	-1.0	-43.47	279.81	-1.54	-45.01
NC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004870358	0	26	-1.0	-43.94	266.02	-8.75	-52.69
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC(C)=N1	REAL250004870359	0	29	-1.0	-45.46	276.75	-2.37	-47.83
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=C(F)C=C1	REAL250004870360	0	30	-1.0	-43.59	284.09	-0.64	-44.23
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCC2=NC=NN21	REAL250004870361	0	30	-1.0	-49.92	275.83	-1.64	-51.56
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870362	0	30	-1.0	-46.94	261.61	-1.97	-48.91
COCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCO1	REAL250004870363	0	32	-1.0	-50.64	288.86	-4.84	-55.48
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)C1=NNN=C1)CC2	REAL250004870364	0	37	-1.0	-48.24	296.77	-0.29	-48.53
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870365	0	28	-1.0	-53.60	265.48	-2.59	-56.19
C#CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250004870366	0	29	-1.0	-47.39	269.07	-1.42	-48.81
CN1C=CC(C(C)(C)C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004870367	0	33	-1.0	-51.33	301.52	-2.47	-53.80
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC(C#N)C1	REAL250004870368	0	28	-1.0	-41.56	267.14	-2.04	-43.60
O=C(C=CC1=CC=C(F)N=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870369	0	27	-1.0	-45.38	271.97	-2.55	-47.93
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(N2C=CN=N2)CC1	REAL250004870370	0	27	-1.0	-42.65	263.52	-3.65	-46.30
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CCC(CC1)CC2	REAL250004870371	0	34	-1.0	-47.58	283.34	-0.90	-48.48
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC2=NC=NN2C=C1	REAL250004870372	0	26	-1.0	-44.37	260.40	-1.40	-45.77
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004870373	0	32	-1.0	-45.97	270.75	-3.21	-49.18
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870374	0	33	-1.0	-45.96	289.36	-2.63	-48.59
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870375	0	27	-1.0	-46.01	261.01	-3.73	-49.74
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=NN1CCF	REAL250004870376	0	27	-1.0	-42.19	265.70	-2.68	-44.87
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=CS1	REAL250004870377	0	26	-1.0	-51.07	262.60	-3.46	-54.53
O=C([N-]S(=O)(=O)C1=CN=N[N-]1)C1=CN=C2SC=CN12	REAL250004870378	0	23	-2.0	-105.12	251.73	-2.30	-107.42
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCO1	REAL250004870379	0	26	-1.0	-46.54	245.54	-3.55	-50.09
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004870380	0	30	-1.0	-55.11	285.03	-2.55	-57.66
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870381	0	33	-1.0	-44.56	297.25	-1.41	-45.97
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870382	0	26	-1.0	-39.75	255.38	-2.54	-42.29
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870383	0	28	-1.0	-49.16	263.36	-1.00	-50.16
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(CC(F)F)CCC1	REAL250004870384	0	30	-1.0	-49.96	277.67	-1.67	-51.63
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004870385	0	28	-1.0	-40.78	265.57	-1.50	-42.28
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC2=C(CCCC2)O1	REAL250004870386	0	31	-1.0	-49.99	284.32	-1.24	-51.23
O=C(CN1CCNC(=O)C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870387	0	30	-1.0	-51.67	268.72	-8.18	-59.85
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870388	0	28	-1.0	-45.49	263.54	-5.74	-51.23
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC12CCC2	REAL250004870389	0	29	-1.0	-44.33	278.36	-1.27	-45.60
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(C1)CCOC2	REAL250004870390	0	32	-1.0	-45.11	282.70	-3.10	-48.21
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C2CCCC2=N1	REAL250004870391	0	30	-1.0	-53.41	279.72	-1.86	-55.27
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=COC2=C1CCCC2	REAL250004870392	0	31	-1.0	-50.54	282.85	-1.22	-51.76
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870393	0	36	-1.0	-45.99	300.89	-0.69	-46.68
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870394	0	22	-1.0	-45.87	231.06	-5.05	-50.92
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)C3=NNN=C3)C[C@@H]21	REAL250004870395	0	34	-1.0	-46.59	289.25	-0.65	-47.24
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004870396	0	30	-1.0	-52.13	283.99	-1.71	-53.84
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870397	0	30	-1.0	-44.50	273.91	-1.48	-45.98
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870398	0	27	-1.0	-51.35	261.00	-3.05	-54.40
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870399	0	29	-1.0	-46.86	279.41	-2.49	-49.35
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004870400	0	32	-1.0	-46.41	300.72	-4.29	-50.70
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN(C2COC2)N=N1	REAL250004870401	0	28	-1.0	-51.36	274.34	-6.51	-57.87
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NN(CCF)C=C1	REAL250004870402	0	27	-1.0	-52.79	270.13	-3.19	-55.98
O=C(CCC1=CC=C(F)N=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870403	0	29	-1.0	-43.51	283.41	-2.28	-45.79
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC(=O)C1	REAL250004870404	0	29	-1.0	-50.26	265.43	-2.71	-52.97
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)S1	REAL250004870405	0	26	-1.0	-45.26	267.45	-3.26	-48.52
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870406	0	35	-1.0	-44.69	292.93	-0.92	-45.61
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C(F)(F)C12CC2	REAL250004870407	0	25	-1.0	-45.03	256.70	-1.81	-46.84
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870408	0	29	-1.0	-41.53	285.15	-5.63	-47.16
COCC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)OC=C1	REAL250004870409	0	28	-1.0	-47.25	273.04	-4.11	-51.36
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2C=CCC(C2)C1	REAL250004870410	0	35	-1.0	-44.76	268.17	0.78	-43.98
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870411	0	27	-1.0	-46.08	262.90	-4.35	-50.43
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870412	0	26	-1.0	-46.35	252.03	-6.80	-53.15
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004870413	0	30	-1.0	-47.38	283.45	-3.17	-50.55
O=C(COC1CCCOC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870414	0	32	-1.0	-46.52	288.44	-3.60	-50.12
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)=NN1C	REAL250004870415	0	33	-1.0	-49.71	304.45	-2.29	-52.00
CN1N=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1F	REAL250004870416	0	24	-1.0	-47.33	248.70	-4.22	-51.55
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1(F)F	REAL250004870417	0	27	-1.0	-44.26	257.94	-2.15	-46.41
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@]12CCC[C@H]1CC(=O)C2	REAL250004870418	0	33	-1.0	-51.40	287.08	-1.67	-53.07
O=C([N-]S(=O)(=O)C1=NNN=C1)C(F)CC1CC1	REAL250004870419	0	27	-1.0	-42.94	260.61	-1.86	-44.80
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CCC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250004870424	0	33	-1.0	-44.76	289.27	-0.72	-45.48
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CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870447	0	33	-1.0	-45.78	280.06	-1.35	-47.13
CC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C(F)F	REAL250004870448	0	26	-1.0	-42.75	250.36	-2.63	-45.38
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C(C)C=N1	REAL250004870449	0	29	-1.0	-44.45	271.34	-2.33	-46.78
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CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870452	0	34	-1.0	-49.84	290.93	-2.26	-52.10
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CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(C)=N1	REAL250004870454	0	31	-1.0	-41.86	288.23	-2.61	-44.47
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NC(C)=N1	REAL250004870455	0	28	-1.0	-47.40	272.73	-3.36	-50.76
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=NS1	REAL250004870456	0	23	-1.0	-41.91	241.51	-3.41	-45.32
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COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870459	0	27	-1.0	-46.77	268.31	-3.57	-50.34
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870460	0	30	-1.0	-56.45	285.53	-2.41	-58.86
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1CCC2=CC=CC=C21	REAL250004870461	0	31	-1.0	-47.71	280.55	0.05	-47.66
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CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004870466	0	26	-1.0	-57.77	258.53	-2.70	-60.47
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CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870468	0	29	-1.0	-43.54	267.55	-2.14	-45.68
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CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870470	0	33	-1.0	-45.19	287.36	-0.86	-46.05
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C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870472	1	33	0.0	-41.42	275.64	-1.69	-43.11
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870473	0	30	-1.0	-41.61	279.45	-1.16	-42.77
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CCC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)OC	REAL250004870476	0	30	-1.0	-45.71	269.47	-2.95	-48.66
CCC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCC1	REAL250004870477	0	36	-1.0	-44.72	300.63	-0.35	-45.07
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CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870480	0	28	-1.0	-46.61	274.89	-0.92	-47.53
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CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870482	0	29	-1.0	-40.32	266.40	-2.78	-43.10
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870483	0	30	-1.0	-46.38	273.10	-1.44	-47.82
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)OC=N1	REAL250004870484	0	29	-1.0	-46.61	276.46	-5.10	-51.71
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004870485	0	29	-1.0	-51.93	271.86	-2.44	-54.37
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CC12CC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)(C1)CO2	REAL250004870488	0	29	-1.0	-44.24	266.95	-3.82	-48.06
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O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1CC=CCC1	REAL250004870492	0	28	-1.0	-44.97	254.74	-1.81	-46.78
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C#CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250004870495	0	32	-1.0	-47.36	285.21	-0.17	-47.53
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CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870498	0	30	-1.0	-50.13	285.69	-1.70	-51.83
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870499	0	27	-1.0	-47.41	266.94	-1.54	-48.95
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870500	0	33	-1.0	-45.79	289.27	-0.98	-46.77
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NNC1=O	REAL250004870501	0	26	-1.0	-41.54	258.88	-5.78	-47.32
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CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870504	0	27	-1.0	-38.97	258.35	-2.84	-41.81
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COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1C	REAL250004870506	0	30	-1.0	-44.24	279.71	-1.80	-46.04
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CSC2=CN=CN21	REAL250004870507	0	24	-1.0	-42.00	253.63	-1.51	-43.51
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870508	0	27	-1.0	-39.88	270.55	-2.66	-42.54
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004870509	0	32	-1.0	-47.31	299.23	-4.25	-51.56
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CC12CC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)(C1)OC2	REAL250004870511	0	29	-1.0	-48.32	266.64	-3.75	-52.07
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CC1(F)CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870513	0	27	-1.0	-42.54	254.97	-2.26	-44.80
CCSCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870514	0	24	-1.0	-45.67	245.41	-2.90	-48.57
CN1C=NC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1=O	REAL250004870515	0	26	-1.0	-61.11	256.53	-2.99	-64.10
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870516	0	36	-1.0	-44.68	307.30	0.12	-44.56
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004870517	0	28	-1.0	-49.04	258.00	-2.85	-51.89
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CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C2	REAL250004870519	0	32	-1.0	-44.10	282.95	-2.82	-46.92
O=C([N-]S(=O)(=O)C1=NNN=C1)C12COC(C=CC1)C2	REAL250004870520	0	30	-1.0	-44.30	267.78	-3.38	-47.68
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C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870522	0	26	-1.0	-49.63	265.62	-0.62	-50.25
C[C@@H](C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=C(F)C=C1	REAL250004870523	0	30	-1.0	-43.37	284.07	-0.63	-44.00
O=C([N-]S(=O)(=O)C1=NNN=C1)C12COC(C1)CCC2	REAL250004870524	0	32	-1.0	-44.89	272.49	-3.29	-48.18
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CCC(CO1)C2	REAL250004870525	0	29	-1.0	-49.81	261.20	-3.72	-53.53
CC12CCC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)(CO1)C2	REAL250004870526	0	32	-1.0	-44.55	282.39	-3.22	-47.77
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(CC2F)C1	REAL250004870527	0	28	-1.0	-44.67	266.19	-1.47	-46.14
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870528	0	28	-1.0	-42.82	266.63	-2.01	-44.83
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870530	0	33	-1.0	-46.35	299.09	-0.04	-46.39
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004870531	0	30	-1.0	-43.31	281.72	-4.40	-47.71
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870532	0	31	-1.0	-44.92	272.60	-1.02	-45.94
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC2C=CC1C2	REAL250004870533	0	30	-1.0	-43.95	275.88	-1.42	-45.37
COCCOCC=CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870534	0	32	-1.0	-50.02	303.30	-4.36	-54.38
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004870535	0	31	-1.0	-45.05	275.67	-1.16	-46.21
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)C	REAL250004870536	0	35	-1.0	-44.59	289.10	-1.20	-45.79
CC1=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)SC=C1	REAL250004870537	0	27	-1.0	-45.31	270.14	-1.55	-46.86
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870538	0	28	-1.0	-45.68	254.97	-1.49	-47.17
CCC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)N1C=NC=N1	REAL250004870539	0	29	-1.0	-40.24	272.65	-1.39	-41.63
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C(C)=C1C	REAL250004870540	0	33	-1.0	-50.06	302.35	-2.19	-52.25
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCOC1	REAL250004870541	0	30	-1.0	-45.04	276.54	-2.89	-47.93
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870542	0	29	-1.0	-47.62	270.90	-3.35	-50.97
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870543	0	28	-1.0	-46.93	270.73	-1.42	-48.35
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN2N=CC=C2C=C1	REAL250004870544	0	27	-1.0	-46.47	265.51	-2.03	-48.50
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCC2=NN=CN21	REAL250004870545	0	30	-1.0	-45.34	272.82	-0.98	-46.32
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870546	0	31	-1.0	-45.65	283.09	-3.26	-48.91
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870547	0	28	-1.0	-44.85	256.78	-1.69	-46.54
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=NC2=C1CCC2	REAL250004870548	0	30	-1.0	-46.84	276.21	-1.76	-48.60
COC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CN=C1	REAL250004870549	0	30	-1.0	-48.80	287.74	-2.86	-51.66
O=C(CCC1=CC=CC(=O)N1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870550	0	30	-1.0	-46.62	286.79	-3.64	-50.26
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCOC(=O)CC1	REAL250004870551	0	30	-1.0	-46.91	271.15	-2.50	-49.41
O=C(CCCCCF)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870552	0	29	-1.0	-45.39	271.97	-1.76	-47.15
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1C	REAL250004870553	0	29	-1.0	-50.79	276.14	-4.25	-55.04
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC(=O)CO1	REAL250004870554	0	24	-1.0	-44.30	239.83	-4.57	-48.87
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CN(C)C1=O	REAL250004870555	0	30	-1.0	-43.94	283.82	-2.37	-46.31
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870556	0	25	-1.0	-47.24	251.60	-4.81	-52.05
O=C(CC1CC(C(F)F)C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870557	0	30	-1.0	-44.58	282.48	-1.25	-45.83
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870558	0	26	-1.0	-46.27	255.12	-4.91	-51.18
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@]12C[C@H]1[C@H](F)C2	REAL250004870559	0	25	-1.0	-49.07	246.47	-2.15	-51.22
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NC=C(F)C=N1	REAL250004870560	0	22	-1.0	-47.85	236.27	-4.46	-52.31
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=NN1CC1CC1	REAL250004870561	0	31	-1.0	-43.74	284.10	-1.03	-44.77
CC1(C)COCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870562	0	34	-1.0	-46.09	284.83	-3.06	-49.15
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC2=NN=CN21	REAL250004870563	0	26	-1.0	-45.52	255.73	-0.53	-46.05
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC(F)(F)CO1	REAL250004870564	0	28	-1.0	-47.00	267.25	-2.67	-49.67
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)N=N1	REAL250004870565	0	25	-1.0	-46.81	253.05	-5.20	-52.01
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C2C=COC2=C1	REAL250004870566	0	27	-1.0	-50.16	265.70	-1.49	-51.65
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870567	0	30	-1.0	-62.79	280.45	-3.43	-66.22
CCN1N=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1C	REAL250004870568	0	30	-1.0	-55.87	283.37	-2.82	-58.69
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870569	0	31	-1.0	-45.00	274.27	-0.81	-45.81
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870570	0	31	-1.0	-49.34	284.86	-0.25	-49.59
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CCCOC1	REAL250004870571	0	26	-1.0	-46.25	245.43	-4.01	-50.26
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN2N=NC=C2C=C1	REAL250004870572	0	26	-1.0	-45.11	260.35	-3.35	-48.46
O=C(CCNC1=CN=CN=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870573	0	30	-1.0	-43.74	285.66	-4.24	-47.98
O=C(CC1CC2(CCC2)C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870574	0	34	-1.0	-45.30	297.52	-0.29	-45.59
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC2=CC=NN2C1	REAL250004870575	0	31	-1.0	-44.82	282.22	-2.66	-47.48
CN1C=C(OCC(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250004870576	0	28	-1.0	-48.75	274.46	-3.56	-52.31
C=CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250004870577	0	28	-1.0	-47.39	255.92	-1.65	-49.04
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CCC(C1)OC2	REAL250004870578	0	29	-1.0	-44.67	260.73	-3.81	-48.48
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870579	0	36	-1.0	-47.11	300.93	-0.53	-47.64
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=NNN=C3)C[C@H]12	REAL250004870580	0	28	-1.0	-47.59	259.51	-1.65	-49.24
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870581	0	27	-1.0	-45.35	265.72	-2.46	-47.81
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC(=O)CC12CCC2	REAL250004870582	0	33	-1.0	-51.62	291.02	-1.59	-53.21
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2=CC=CN=C2C1	REAL250004870583	0	30	-1.0	-46.01	277.94	-1.95	-47.96
O=C([N-]S(=O)(=O)C1=NNN=C1)C1COC(=O)O1	REAL250004870584	0	22	-1.0	-45.20	229.34	-3.78	-48.98
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCOC1	REAL250004870585	0	31	-1.0	-45.28	273.11	-3.63	-48.91
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004870586	0	28	-1.0	-46.30	253.87	-1.70	-48.00
O=C([N-]S(=O)(=O)C1=NNN=C1)C1COC2COCC21	REAL250004870587	0	30	-1.0	-46.25	262.85	-5.44	-51.69
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870588	0	26	-1.0	-51.93	255.70	-3.05	-54.98
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870589	0	31	-1.0	-49.62	271.20	-2.78	-52.40
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NN1C	REAL250004870590	0	27	-1.0	-55.53	261.56	-3.69	-59.22
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C2	REAL250004870591	0	32	-1.0	-45.25	289.83	-0.57	-45.82
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC2C1C2(F)F	REAL250004870592	0	28	-1.0	-44.52	266.00	-1.50	-46.02
O=C(CC12CCC(CC1)C2)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870593	0	34	-1.0	-45.83	284.29	-0.67	-46.50
CCCOCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870594	0	33	-1.0	-45.67	299.41	-2.63	-48.30
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN2C=NN=C2C=N1	REAL250004870595	0	25	-1.0	-44.85	255.14	-2.45	-47.30
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870596	0	38	-1.0	-44.37	305.81	-0.72	-45.09
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NNN=C3)C[C@@H]12	REAL250004870597	0	29	-1.0	-51.01	273.11	-3.27	-54.28
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CO1	REAL250004870598	0	34	-1.0	-43.92	288.67	-2.90	-46.82
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1C(F)(F)F	REAL250004870599	0	27	-1.0	-41.82	263.67	-1.92	-43.74
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCCC12CCC2	REAL250004870600	0	37	-1.0	-47.00	298.86	-0.02	-47.02
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CCCC1C2(F)F	REAL250004870601	0	28	-1.0	-46.11	267.66	-1.54	-47.65
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C(C2CC2)C=CO1	REAL250004870602	0	28	-1.0	-51.03	268.47	-1.77	-52.80
CC1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCO1	REAL250004870603	0	31	-1.0	-45.46	267.98	-2.47	-47.93
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250004870604	0	30	-1.0	-51.51	286.41	-4.26	-55.77
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C2C3CC1C(=O)C32	REAL250004870605	0	28	-1.0	-42.77	262.24	-2.15	-44.92
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=CN2N=NC=C12	REAL250004870606	0	26	-1.0	-48.19	258.34	-3.10	-51.29
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870607	0	31	-1.0	-45.06	280.93	-0.76	-45.82
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870608	0	30	-1.0	-46.74	283.68	-3.12	-49.86
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870609	0	35	-1.0	-45.77	296.19	-0.93	-46.70
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CCC(F)(CC1)C2	REAL250004870610	0	31	-1.0	-44.67	275.93	-1.39	-46.06
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870611	0	34	-1.0	-46.97	299.15	-0.39	-47.36
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCC12CCC2	REAL250004870612	0	34	-1.0	-47.93	288.05	-0.72	-48.65
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1CC1(F)F	REAL250004870613	0	21	-1.0	-44.30	222.74	-3.24	-47.54
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)CN12	REAL250004870614	0	30	-1.0	-43.26	279.72	-1.82	-45.08
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1CC1(F)F	REAL250004870615	0	21	-1.0	-44.58	222.89	-3.25	-47.83
CC12CC(CC(=O)[N-]S(=O)(=O)C3=NNN=C3)(C1)CO2	REAL250004870616	0	32	-1.0	-46.62	283.43	-3.02	-49.64
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CN=C2C=CC=CN12	REAL250004870617	0	27	-1.0	-51.41	262.76	-1.25	-52.66
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004870618	0	37	-1.0	-47.70	297.42	-0.26	-47.96
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NNN=C3)C[C@@H]12	REAL250004870619	0	28	-1.0	-47.91	260.71	-1.60	-49.51
O=C(CCC12CCC(CC1)C2)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870620	0	37	-1.0	-44.31	309.35	0.09	-44.22
O=C(CC12CC(C1)C(=O)NC2)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870621	0	32	-1.0	-45.37	283.78	-4.71	-50.08
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1C#N	REAL250004870622	0	27	-1.0	-41.06	273.54	-2.75	-43.81
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1CCC(=O)O1	REAL250004870623	0	24	-1.0	-50.35	239.11	-2.87	-53.22
O=C([N-]S(=O)(=O)C1=NNN=C1)C(F)C1CCC1	REAL250004870624	0	27	-1.0	-43.64	253.75	-2.14	-45.78
O=C([N-]S(=O)(=O)C1=NNN=C1)C(F)C1CCOC1	REAL250004870625	0	28	-1.0	-43.19	259.11	-4.11	-47.30
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250004870626	0	34	-1.0	-49.51	295.37	-1.55	-51.06
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(CCC2)CO1	REAL250004870627	0	32	-1.0	-48.91	283.50	-1.87	-50.78
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(CC(F)C2)C1	REAL250004870628	0	31	-1.0	-45.02	283.08	-0.98	-46.00
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC2=CN=NN2C=C1	REAL250004870629	0	26	-1.0	-42.63	259.79	-3.25	-45.88
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CC(C1)OC2	REAL250004870630	0	26	-1.0	-44.24	244.97	-4.43	-48.67
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C(CCF)C=C1	REAL250004870631	0	30	-1.0	-47.66	287.85	-0.22	-47.88
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2=CSC=C2C1	REAL250004870632	0	28	-1.0	-43.70	273.22	-1.24	-44.94
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870633	0	26	-1.0	-48.82	259.02	-5.53	-54.35
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870634	0	27	-1.0	-44.46	264.72	-1.89	-46.35
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870635	0	31	-1.0	-42.69	278.24	-5.21	-47.90
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870636	0	33	-1.0	-45.75	286.99	-1.16	-46.91
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870637	0	28	-1.0	-47.33	252.93	-4.29	-51.62
CC1(C)CC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CO1	REAL250004870638	0	34	-1.0	-45.26	296.50	-2.66	-47.92
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COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870640	0	29	-1.0	-43.27	278.39	-3.86	-47.13
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CC1CCCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250004870642	0	36	-1.0	-45.01	293.91	-0.63	-45.64
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CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=CCCC1	REAL250004870653	0	31	-1.0	-45.71	271.02	-1.31	-47.02
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CC1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCS1	REAL250004870655	0	31	-1.0	-43.15	283.35	-1.26	-44.41
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CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870658	0	29	-1.0	-44.20	266.41	-2.14	-46.34
COC1CC(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870659	0	34	-1.0	-46.37	304.07	-2.43	-48.80
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NO1	REAL250004870660	0	29	-1.0	-49.88	275.87	-2.45	-52.33
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COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870665	0	31	-1.0	-42.37	277.94	-5.29	-47.66
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=CS1	REAL250004870666	0	27	-1.0	-47.20	267.94	-1.42	-48.62
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870667	0	33	0.0	-54.65	285.90	-1.75	-56.40
CCCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=N1	REAL250004870668	0	32	-1.0	-49.46	302.30	-3.23	-52.69
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NN1C	REAL250004870669	0	33	-1.0	-54.77	305.10	-2.16	-56.93
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250004870670	0	33	-1.0	-44.01	302.18	-1.56	-45.57
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NO1	REAL250004870671	0	32	-1.0	-48.83	298.62	-1.75	-50.58
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870672	0	30	-1.0	-49.97	286.45	-1.65	-51.62
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CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870674	0	29	-1.0	-45.95	265.04	-2.39	-48.34
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CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870676	0	31	-1.0	-42.48	279.29	-5.40	-47.88
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004870677	0	29	-1.0	-45.72	267.93	-5.24	-50.96
CC1CC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C(C)O1	REAL250004870678	0	34	-1.0	-43.24	291.61	-2.81	-46.05
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=COC(Cl)=C1	REAL250004870679	0	21	-1.0	-43.70	238.31	-3.33	-47.03
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)SC(F)=C1	REAL250004870680	0	24	-1.0	-41.99	252.87	-2.09	-44.08
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)[C@@H]1C(F)F	REAL250004870681	0	30	-1.0	-48.16	269.44	-1.45	-49.61
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COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(C)=N1	REAL250004870683	0	29	-1.0	-40.91	276.98	-6.48	-47.39
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870684	0	32	-1.0	-44.05	293.48	-1.72	-45.77
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CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CN1C	REAL250004870689	0	28	-1.0	-54.93	266.73	-1.84	-56.77
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(F)=C1	REAL250004870690	0	30	-1.0	-51.48	285.81	-0.29	-51.77
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250004870691	0	33	0.0	-62.22	303.36	-1.58	-63.80
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870692	0	36	0.0	-49.19	299.52	-1.23	-50.42
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250004870692	1	36	0.0	-49.19	299.52	-1.23	-50.42
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CC(C)CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870705	0	36	-1.0	-50.47	313.53	4.24	-46.23
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CCOCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870709	0	34	-1.0	-53.49	309.88	3.13	-50.36
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CC1CC1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870711	0	34	-1.0	-52.98	307.20	4.37	-48.61
CSCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870712	0	31	-1.0	-51.77	298.37	3.34	-48.43
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CC(C)(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870714	0	36	-1.0	-51.84	315.74	4.11	-47.73
CC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870715	0	33	-1.0	-51.00	295.85	3.57	-47.43
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COC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870719	0	34	-1.0	-53.78	308.25	2.87	-50.91
COC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870720	0	34	-1.0	-53.78	308.25	2.87	-50.91
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CC(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F)C1CC1	REAL250004870730	0	37	-1.0	-51.19	325.80	5.03	-46.16
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2F)CCC1	REAL250004870731	0	37	-1.0	-53.58	321.48	4.74	-48.84
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CC1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2F)C1	REAL250004870736	0	37	-1.0	-52.67	323.03	4.84	-47.83
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2F)CC1	REAL250004870737	0	34	-1.0	-53.11	305.52	4.37	-48.74
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870738	0	37	-1.0	-52.34	322.44	4.85	-47.49
CC1(C)CC1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870739	0	37	-1.0	-52.35	322.42	4.85	-47.50
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C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870742	0	34	-1.0	-52.97	307.20	4.37	-48.60
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CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870746	0	37	-1.0	-53.19	328.60	5.13	-48.06
CCC(C)=CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870747	0	37	-1.0	-52.88	326.32	4.93	-47.95
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870748	0	37	-1.0	-51.69	324.50	4.51	-47.18
CCC1CC1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870749	0	37	-1.0	-53.17	328.61	5.13	-48.04
N#CCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870750	0	34	-1.0	-54.31	317.66	4.19	-50.12
CC1CC1CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870751	0	37	-1.0	-51.57	327.62	5.12	-46.45
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1F)C1CC12CC2	REAL250004870752	0	35	-1.0	-53.48	318.27	5.16	-48.32
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1F)C1(F)CC1	REAL250004870753	0	31	-1.0	-50.56	292.50	3.75	-46.81
CCCC=CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870754	0	37	-1.0	-52.95	331.48	5.06	-47.89
CC(CF)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870755	0	33	-1.0	-46.30	301.83	3.69	-42.61
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870756	0	32	-1.0	-46.92	306.71	4.12	-42.80
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870757	0	32	-1.0	-59.60	302.69	3.95	-55.65
C=C(C)CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870758	0	37	-1.0	-50.62	331.23	4.90	-45.72
CC(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F)=C1CC1	REAL250004870759	0	35	-1.0	-54.91	320.20	5.24	-49.67
CCC(F)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870760	0	33	-1.0	-49.60	303.27	3.72	-45.88
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1F)C1CC1F	REAL250004870761	0	31	-1.0	-47.73	292.62	3.79	-43.94
O=C(C=CC1CC1)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870762	0	35	-1.0	-53.52	320.87	5.10	-48.42
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870763	0	34	-1.0	-52.97	307.20	4.37	-48.60
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870764	0	34	-1.0	-53.79	308.25	2.88	-50.91
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2F)[C@H]1C	REAL250004870765	0	37	-1.0	-53.98	326.60	5.01	-48.97
C#CCOCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870766	0	33	-1.0	-55.45	315.67	3.66	-51.79
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250004870767	0	33	-1.0	-54.09	308.58	4.81	-49.28
O=C([N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-])C1=CC=CO1	REAL250004870768	0	26	-1.0	-61.45	260.78	1.98	-59.47
O=C([N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-])C1CC1	REAL250004870769	0	26	-1.0	-57.93	251.23	2.47	-55.46
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870770	0	31	-1.0	-55.96	278.93	3.05	-52.91
O=C([N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-])C1=COC=C1	REAL250004870771	0	26	-1.0	-60.76	261.10	1.96	-58.80
O=C([N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-])C1CCC1	REAL250004870772	0	29	-1.0	-57.61	267.44	2.97	-54.64
O=C([N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-])C1CCCC1	REAL250004870773	0	32	-1.0	-57.31	285.09	3.57	-53.74
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870774	0	29	-1.0	-58.87	275.28	2.03	-56.84
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870775	0	29	-1.0	-58.75	270.09	2.98	-55.77
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870776	0	29	-1.0	-57.26	267.16	3.17	-54.09
CSCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870777	0	26	-1.0	-57.33	263.77	2.11	-55.22
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870778	0	31	-1.0	-56.50	279.37	2.98	-53.52
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870779	0	31	-1.0	-56.72	281.13	2.89	-53.83
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870780	0	28	-1.0	-55.98	261.24	2.34	-53.64
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870781	0	31	-1.0	-56.33	283.70	3.23	-53.10
CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870782	0	28	-1.0	-56.33	262.20	2.45	-53.88
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870783	0	29	-1.0	-56.79	271.65	3.22	-53.57
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870784	0	29	-1.0	-58.71	273.64	1.78	-56.93
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870785	0	29	-1.0	-58.71	273.64	1.78	-56.93
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870786	0	32	-1.0	-59.36	291.90	3.89	-55.47
O=C([N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-])C1=COC=N1	REAL250004870787	0	25	-1.0	-62.53	255.59	-1.52	-64.05
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870788	0	29	-1.0	-56.04	275.01	3.01	-53.03
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870789	0	32	-1.0	-56.31	293.82	4.01	-52.30
O=C([N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-])C1CC=CC1	REAL250004870790	0	30	-1.0	-57.17	276.26	3.46	-53.71
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870791	0	32	-1.0	-57.10	288.61	3.75	-53.35
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870792	0	29	-1.0	-58.85	275.38	3.06	-55.79
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2[N+](=O)[O-])CC1	REAL250004870793	0	32	-1.0	-58.99	294.07	3.69	-55.30
O=C([N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-])C1=COCC1	REAL250004870794	0	28	-1.0	-58.63	268.47	1.56	-57.07
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-])C1CC1	REAL250004870795	0	32	-1.0	-56.58	291.21	3.82	-52.76
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2[N+](=O)[O-])CCC1	REAL250004870796	0	32	-1.0	-58.34	285.98	3.51	-54.83
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870797	0	32	-1.0	-56.23	296.51	3.79	-52.44
O=C([N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-])C1=CCCC1	REAL250004870798	0	30	-1.0	-60.38	278.75	3.57	-56.81
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870799	0	30	-1.0	-60.51	279.90	3.69	-56.82
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870800	0	29	-1.0	-59.62	271.14	3.05	-56.57
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2[N+](=O)[O-])C1	REAL250004870801	0	32	-1.0	-57.66	287.17	3.56	-54.10
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2[N+](=O)[O-])CC1	REAL250004870802	0	29	-1.0	-58.24	270.94	3.14	-55.10
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870803	0	32	-1.0	-57.92	287.84	3.68	-54.24
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870804	0	32	-1.0	-57.81	287.84	3.67	-54.14
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870805	0	30	-1.0	-57.62	289.48	3.75	-53.87
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2[N+](=O)[O-])CC1	REAL250004870806	0	32	-1.0	-56.43	291.59	3.70	-52.73
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870807	0	29	-1.0	-58.65	272.59	3.14	-55.51
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870808	0	29	-1.0	-58.53	272.59	3.14	-55.39
CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870809	0	25	-1.0	-55.82	240.70	1.68	-54.14
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870810	0	32	-1.0	-57.44	290.75	3.90	-53.54
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870811	0	32	-1.0	-58.71	294.02	3.90	-54.81
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870812	0	32	-1.0	-58.42	291.87	3.76	-54.66
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870813	0	32	-1.0	-56.55	289.89	3.28	-53.27
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870814	0	32	-1.0	-57.82	288.53	3.90	-53.92
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870815	0	29	-1.0	-58.90	283.06	2.96	-55.94
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870816	0	32	-1.0	-57.01	293.02	3.89	-53.12
O=C([N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-])C1CC12CC2	REAL250004870817	0	30	-1.0	-58.81	283.67	3.93	-54.88
O=C([N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-])C1(F)CC1	REAL250004870818	0	26	-1.0	-57.36	257.88	2.51	-54.85
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870819	0	32	-1.0	-58.75	296.88	3.84	-54.91
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870820	0	28	-1.0	-51.45	267.04	2.46	-48.99
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870821	0	27	-1.0	-53.26	272.24	2.89	-50.37
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870822	0	27	-1.0	-64.14	268.21	2.76	-61.38
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870823	0	32	-1.0	-56.20	296.62	3.67	-52.53
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-])=C1CC1	REAL250004870824	0	30	-1.0	-60.10	285.62	4.01	-56.09
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870825	0	28	-1.0	-54.72	268.67	2.49	-52.23
O=C([N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-])C1CC1F	REAL250004870826	0	26	-1.0	-62.34	257.43	2.52	-59.82
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870827	0	30	-1.0	-59.11	286.27	3.87	-55.24
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870828	0	29	-1.0	-58.65	272.59	3.14	-55.51
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870829	0	29	-1.0	-58.74	273.66	1.77	-56.97
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2[N+](=O)[O-])[C@H]1C	REAL250004870830	0	32	-1.0	-57.26	284.28	3.60	-53.66
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870831	0	28	-1.0	-60.48	281.06	2.56	-57.92
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250004870832	0	28	-1.0	-59.48	274.07	3.63	-55.85
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1=CC=CN=C1	REAL250004870833	0	37	-1.0	-51.42	316.96	1.64	-49.78
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1=CC=CO1	REAL250004870834	0	35	-1.0	-53.81	304.40	1.31	-52.50
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1CC1	REAL250004870835	0	35	-1.0	-50.79	294.87	1.79	-49.00
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1=CC=CC=C1	REAL250004870836	0	38	-1.0	-54.76	321.98	3.40	-51.36
CC(C)CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870837	0	40	-1.0	-48.89	322.57	2.34	-46.55
CCCCCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870838	0	43	-1.0	-49.19	348.84	3.33	-45.86
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1=COC=C1	REAL250004870839	0	35	-1.0	-54.39	304.72	1.30	-53.09
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1CCC1	REAL250004870840	0	38	-1.0	-50.80	311.08	2.29	-48.51
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1CCCC1	REAL250004870841	0	41	-1.0	-50.70	328.12	2.89	-47.81
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870842	0	43	-1.0	-47.62	337.54	2.80	-44.82
CCOCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870843	0	38	-1.0	-52.02	318.92	1.22	-50.80
CC(C)=CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870844	0	38	-1.0	-51.45	313.68	2.26	-49.19
CC(C)CCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870845	0	43	-1.0	-49.44	344.91	3.06	-46.38
CSC(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870846	0	38	-1.0	-51.53	325.96	2.02	-49.51
COCCCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870847	0	41	-1.0	-50.97	339.52	0.84	-50.13
CCOC(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870848	0	41	-1.0	-52.63	338.91	1.96	-50.67
CC1CC1C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870849	0	38	-1.0	-51.38	316.24	2.46	-48.92
CCC(CC)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870850	0	43	-1.0	-49.19	338.87	3.58	-45.61
CSCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870851	0	35	-1.0	-50.26	307.41	1.43	-48.83
CCC(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870852	0	40	-1.0	-50.01	323.02	2.30	-47.71
CSCCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870853	0	38	-1.0	-47.13	329.08	2.24	-44.89
CC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870854	0	40	-1.0	-50.23	324.78	2.21	-48.02
CC(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870855	0	37	-1.0	-49.39	304.89	1.67	-47.72
CCCCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870856	0	40	-1.0	-49.26	327.34	2.55	-46.71
CCCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870857	0	37	-1.0	-49.11	305.84	1.77	-47.34
O=C(CC1CC1)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870858	0	38	-1.0	-49.76	315.28	2.54	-47.22
COC(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870859	0	38	-1.0	-52.28	317.29	0.98	-51.30
COC(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870860	0	38	-1.0	-52.28	317.29	0.98	-51.30
CC(C)OCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870861	0	41	-1.0	-52.33	339.19	1.96	-50.37
CCCOCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870862	0	41	-1.0	-51.86	340.42	2.02	-49.84
CCC(OC)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870863	0	41	-1.0	-51.03	338.62	1.79	-49.24
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870864	0	43	-1.0	-51.15	339.00	2.70	-48.45
COC(C)CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870865	0	41	-1.0	-51.05	337.16	1.56	-49.49
CCC=C(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870866	0	41	-1.0	-52.77	335.36	3.20	-49.57
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1=COC=N1	REAL250004870867	0	34	-1.0	-54.69	299.23	-2.18	-56.87
COCC(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870868	0	41	-1.0	-47.60	337.73	0.76	-46.84
C=CCOCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870869	0	39	-1.0	-52.22	331.83	1.80	-50.42
C=CCCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870870	0	38	-1.0	-48.88	318.66	2.33	-46.55
O=C(CCC1CC1)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870871	0	41	-1.0	-49.35	337.46	3.33	-46.02
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870872	0	43	-1.0	-49.33	338.91	2.83	-46.50
COC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870873	0	41	-1.0	-53.66	330.79	1.41	-52.25
CCCC(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870874	0	43	-1.0	-50.18	344.52	3.06	-47.12
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1CC=CC1	REAL250004870875	0	39	-1.0	-50.24	319.88	2.78	-47.46
O=C(CC1CCC1)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870876	0	41	-1.0	-50.11	332.25	3.07	-47.04
CCC=CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870877	0	38	-1.0	-51.62	319.02	2.38	-49.24
CCC1(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)CC1	REAL250004870878	0	41	-1.0	-52.50	337.31	2.98	-49.52
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1=COCC1	REAL250004870879	0	37	-1.0	-51.85	312.10	0.87	-50.98
CC(C(=O)[N-]S(=O)(=O)CCC1CCCCO1)C1CC1	REAL250004870880	0	41	-1.0	-50.65	334.20	3.10	-47.55
CCOCCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870881	0	41	-1.0	-47.36	339.87	1.04	-46.32
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)CCC1	REAL250004870882	0	41	-1.0	-51.95	330.25	2.86	-49.09
C=CCCCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870883	0	41	-1.0	-49.21	340.15	3.11	-46.10
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1=CCCC1	REAL250004870884	0	39	-1.0	-53.50	322.39	2.91	-50.59
O=C(C=C1CCC1)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870885	0	39	-1.0	-53.11	323.52	2.99	-50.12
CC=C(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870886	0	38	-1.0	-52.82	314.78	2.38	-50.44
CC1CC(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)C1	REAL250004870887	0	41	-1.0	-50.68	330.82	2.89	-47.79
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)CC1	REAL250004870888	0	38	-1.0	-51.53	314.56	2.47	-49.06
CSC=CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870889	0	36	-1.0	-50.62	320.00	1.91	-48.71
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870890	0	41	-1.0	-50.70	331.48	2.94	-47.76
CC1(C)CC1C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870891	0	41	-1.0	-50.75	331.46	2.94	-47.81
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)COC1	REAL250004870892	0	39	-1.0	-52.49	321.33	0.12	-52.37
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1=CN=CN=C1	REAL250004870893	0	36	-1.0	-46.42	311.89	1.42	-45.00
CC(=O)NCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870894	0	38	-1.0	-47.27	322.72	-1.31	-48.58
C#CCCCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870895	0	39	-1.0	-50.79	333.12	3.07	-47.72
CC1(CC(=O)[N-]S(=O)(=O)CCC2CCCCO2)CC1	REAL250004870896	0	41	-1.0	-49.39	335.28	3.02	-46.37
CCC(C)CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870897	0	43	-1.0	-49.06	340.80	3.00	-46.06
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870898	0	38	-1.0	-51.37	316.24	2.46	-48.91
CC(C)C(F)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870899	0	40	-1.0	-47.50	326.82	2.36	-45.14
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870900	0	38	-1.0	-51.40	316.24	2.46	-48.94
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1=CC=NC=N1	REAL250004870901	0	36	-1.0	-51.12	312.82	1.31	-49.81
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1(F)CCC1	REAL250004870902	0	38	-1.0	-49.04	317.50	2.33	-46.71
O=C(CCC(F)F)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870903	0	37	-1.0	-48.18	318.51	2.04	-46.14
CC=C(CC)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870904	0	41	-1.0	-50.83	334.38	3.17	-47.66
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870905	0	41	-1.0	-51.63	337.65	3.23	-48.40
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1CC1(F)F	REAL250004870906	0	35	-1.0	-48.93	307.86	1.94	-46.99
CCC(C)=CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870907	0	41	-1.0	-51.10	335.51	3.03	-48.07
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870908	0	41	-1.0	-49.98	333.54	2.61	-47.37
CCC1CC1C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870909	0	41	-1.0	-51.63	337.64	3.23	-48.40
N#CCCCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870910	0	38	-1.0	-52.77	326.70	2.29	-50.48
CC1CC1CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870911	0	41	-1.0	-49.98	336.66	3.21	-46.77
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1CC12CC2	REAL250004870912	0	39	-1.0	-51.85	327.31	3.26	-48.59
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)CC1F	REAL250004870913	0	38	-1.0	-46.90	320.77	2.54	-44.36
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1(F)CC1	REAL250004870914	0	35	-1.0	-48.71	301.53	1.85	-46.86
COC1(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)CC1	REAL250004870915	0	39	-1.0	-50.53	327.05	0.71	-49.82
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1(CF)CC1	REAL250004870916	0	38	-1.0	-54.06	318.74	2.87	-51.19
CCCC=CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870917	0	41	-1.0	-51.46	340.52	3.16	-48.30
CC(CF)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870918	0	37	-1.0	-44.70	310.69	1.78	-42.92
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1=CC=CN=N1	REAL250004870919	0	36	-1.0	-55.16	312.86	0.40	-54.76
COCC=CC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870920	0	39	-1.0	-52.62	331.29	0.66	-51.96
O=C(COC1CC1)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870921	0	39	-1.0	-52.94	329.29	2.01	-50.93
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1=NC=CC=N1	REAL250004870922	0	36	-1.0	-60.58	313.45	0.71	-59.87
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1CCC1F	REAL250004870923	0	38	-1.0	-54.86	315.11	2.35	-52.51
O=C([N-]S(=O)(=O)CCC1CCCCO1)[C@@H]1C[C@H]1CF	REAL250004870924	0	38	-1.0	-51.64	322.84	2.59	-49.05
CC(C)(CF)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870925	0	40	-1.0	-45.17	329.78	2.29	-42.88
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870926	0	36	-1.0	-45.73	315.87	2.21	-43.52
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870927	0	36	-1.0	-57.98	311.85	2.04	-55.94
C=C(C)CCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870928	0	41	-1.0	-48.98	340.01	2.98	-46.00
CC(C(=O)[N-]S(=O)(=O)CCC1CCCCO1)=C1CC1	REAL250004870929	0	39	-1.0	-53.40	329.25	3.35	-50.05
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1CC(F)C1	REAL250004870930	0	38	-1.0	-46.86	317.29	2.37	-44.49
CCC(F)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870931	0	37	-1.0	-48.07	312.32	1.82	-46.25
NC(=O)CCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870932	0	38	-1.0	-50.00	322.03	-2.17	-52.17
O=C([N-]S(=O)(=O)CCC1CCCCO1)C1CC1F	REAL250004870933	0	35	-1.0	-46.17	301.66	1.88	-44.29
O=C(C=CC1CC1)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870934	0	39	-1.0	-51.98	329.91	3.19	-48.79
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870935	0	38	-1.0	-51.37	316.24	2.46	-48.91
CCSCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870936	0	38	-1.0	-50.61	328.88	2.33	-48.28
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870937	0	38	-1.0	-52.27	317.29	0.97	-51.30
O=C([N-]S(=O)(=O)CCC1CCCCO1)[C@@H]1CC1(F)F	REAL250004870938	0	35	-1.0	-48.95	307.86	1.94	-47.01
O=C([N-]S(=O)(=O)CCC1CCCCO1)[C@H]1CC1(F)F	REAL250004870939	0	35	-1.0	-49.57	306.35	1.98	-47.59
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCC2CCCCO2)[C@H]1C	REAL250004870940	0	41	-1.0	-50.47	327.12	3.12	-47.35
C#CCOCC(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870941	0	37	-1.0	-53.98	324.71	1.76	-52.22
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCCO1	REAL250004870942	0	37	-1.0	-52.36	317.73	2.90	-49.46
O=C([N-]S(=O)(=O)CCC1CCCCO1)[C@H]1CC(=O)N1	REAL250004870943	0	36	-1.0	-48.93	308.81	-2.63	-51.56
CCCCCCOCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004870944	0	37	-1.0	-48.44	334.86	3.93	-44.51
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=C(Cl)O1	REAL250004870945	0	22	-1.0	-45.72	251.40	1.48	-44.24
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=N1	REAL250004870946	0	29	-1.0	-52.97	287.94	1.90	-51.07
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004870947	0	28	-1.0	-45.11	285.69	3.28	-41.83
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCOCC1	REAL250004870948	0	29	-1.0	-47.24	267.54	0.68	-46.56
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=C(F)C(F)=C1	REAL250004870949	0	25	-1.0	-42.53	264.62	3.09	-39.44
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004870950	0	28	-1.0	-50.75	283.20	3.23	-47.52
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004870951	0	29	-1.0	-50.62	288.79	3.06	-47.56
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004870952	0	26	-1.0	-48.35	272.77	3.35	-45.00
O=C(CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004870953	0	28	-1.0	-46.15	280.72	3.61	-42.54
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004870954	0	34	-1.0	-46.76	294.15	3.79	-42.97
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC(F)=CC(F)=C1	REAL250004870955	0	25	-1.0	-43.12	264.76	3.11	-40.01
O=C(CN1CCSC1=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004870956	0	27	-1.0	-53.12	278.18	0.92	-52.20
CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C(C)S1	REAL250004870957	0	28	-1.0	-49.41	281.90	3.34	-46.07
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C1	REAL250004870958	0	31	-1.0	-47.66	295.71	4.22	-43.44
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C1F	REAL250004870959	0	28	-1.0	-47.77	278.62	3.68	-44.09
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=N1	REAL250004870960	0	28	-1.0	-45.40	279.03	-0.31	-45.71
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2CCC1C2	REAL250004870961	0	32	-1.0	-48.64	280.11	3.41	-45.23
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CC=C1Cl	REAL250004870962	0	25	-1.0	-50.53	264.47	3.43	-47.10
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=C(F)C=C1	REAL250004870963	0	25	-1.0	-45.10	258.33	3.04	-42.06
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=C(Cl)C=C1	REAL250004870964	0	25	-1.0	-45.35	268.65	3.49	-41.86
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CN=C1	REAL250004870965	0	24	-1.0	-47.93	246.90	1.19	-46.74
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004870966	0	25	-1.0	-46.03	264.54	2.66	-43.37
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)SC=C1	REAL250004870967	0	25	-1.0	-48.81	260.02	2.52	-46.29
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)S1	REAL250004870968	0	25	-1.0	-49.93	264.95	2.67	-47.26
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CC(Cl)=C1	REAL250004870969	0	25	-1.0	-48.21	268.67	3.48	-44.73
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004870970	0	26	-1.0	-50.11	266.88	2.24	-47.87
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C1	REAL250004870971	0	29	-1.0	-49.30	281.34	2.28	-47.02
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CC=C1F	REAL250004870972	0	25	-1.0	-54.87	256.48	3.02	-51.85
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CC=C1	REAL250004870973	0	25	-1.0	-51.04	251.93	2.97	-48.07
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004870974	0	31	-1.0	-46.57	295.71	4.34	-42.23
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCCCC1	REAL250004870975	0	31	-1.0	-47.43	276.48	3.11	-44.32
CCCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004870976	0	30	-1.0	-45.83	278.79	2.89	-42.94
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CSC=C1	REAL250004870977	0	22	-1.0	-49.72	243.10	1.83	-47.89
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=CO1	REAL250004870978	0	25	-1.0	-49.61	252.68	1.63	-47.98
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004870979	0	29	-1.0	-47.78	270.13	3.07	-44.71
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004870980	0	26	-1.0	-47.46	273.06	3.34	-44.12
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004870981	0	29	-1.0	-52.88	281.41	2.27	-50.61
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C1	REAL250004870982	0	26	-1.0	-44.71	272.74	3.37	-41.34
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCCC1	REAL250004870983	0	28	-1.0	-47.32	258.10	2.45	-44.87
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004870984	0	28	-1.0	-49.85	267.97	3.58	-46.27
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004870985	0	31	-1.0	-50.38	289.34	4.24	-46.14
CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CC(C)=C1	REAL250004870986	0	31	-1.0	-52.27	294.74	4.29	-47.98
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004870987	0	34	-1.0	-46.34	300.00	3.94	-42.40
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CC(F)=C1	REAL250004870988	0	25	-1.0	-48.81	258.35	3.04	-45.77
O=C(CC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004870989	0	28	-1.0	-44.02	280.72	3.61	-40.41
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CS1	REAL250004870990	0	22	-1.0	-49.00	243.12	1.89	-47.11
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004870991	0	30	-1.0	-44.28	267.49	2.36	-41.92
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=C(F)C=C1F	REAL250004870992	0	25	-1.0	-48.00	262.88	3.09	-44.91
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=NN1C	REAL250004870993	0	28	-1.0	-50.19	271.87	1.11	-49.08
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004870994	0	31	-1.0	-44.60	297.94	1.37	-43.23
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004870995	0	27	-1.0	-54.51	269.37	1.68	-52.83
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C1	REAL250004870996	0	31	-1.0	-50.65	294.81	4.41	-46.24
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C(C)=C1	REAL250004870997	0	31	-1.0	-50.08	289.38	4.26	-45.82
O=C(CC1=CC=CC=C1F)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004870998	0	28	-1.0	-50.24	279.72	3.58	-46.66
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004870999	0	28	-1.0	-51.57	273.34	3.63	-47.94
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C1C	REAL250004871000	0	31	-1.0	-52.33	290.98	4.19	-48.14
O=C(CCC1CCCCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871001	0	37	-1.0	-46.12	316.49	4.52	-41.60
CC(C)CCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871002	0	30	-1.0	-46.11	274.86	2.62	-43.49
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)S1	REAL250004871003	0	27	-1.0	-48.03	277.03	1.32	-46.71
CN1C=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=N1	REAL250004871004	0	25	-1.0	-49.64	256.34	0.66	-48.98
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC=CCC1	REAL250004871005	0	29	-1.0	-46.88	268.31	3.00	-43.88
CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C(C)O1	REAL250004871006	0	28	-1.0	-49.96	274.58	2.46	-47.50
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871007	0	32	-1.0	-50.06	301.77	4.60	-45.46
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871008	0	32	-1.0	-49.60	305.64	4.73	-44.87
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871009	0	31	-1.0	-47.64	291.45	4.08	-43.56
O=C(CN1C=CC=CC1=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871010	0	28	-1.0	-56.01	278.49	2.17	-53.84
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=C2CCCC2=C1	REAL250004871011	0	32	-1.0	-52.44	297.49	4.87	-47.57
N#CCSCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871012	0	23	-1.0	-48.91	258.17	1.63	-47.28
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC2=CC=CC=C2O1	REAL250004871013	0	28	-1.0	-51.73	281.41	3.25	-48.48
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871014	0	26	-1.0	-50.99	256.01	2.81	-48.18
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C1	REAL250004871015	0	32	-1.0	-49.56	305.64	4.74	-44.82
COC(=O)NCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871016	0	26	-1.0	-42.59	263.79	-2.34	-44.93
CSC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871017	0	25	-1.0	-48.09	255.81	1.56	-46.53
CCSCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871018	0	28	-1.0	-44.07	280.50	2.68	-41.39
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871019	0	28	-1.0	-51.15	277.75	2.47	-48.68
CN1CCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1=O	REAL250004871020	0	32	-1.0	-47.25	292.89	1.09	-46.16
CN1C=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=CC1=O	REAL250004871021	0	28	-1.0	-44.82	276.74	1.74	-43.08
CCC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=NN1C	REAL250004871022	0	31	-1.0	-50.86	294.19	1.84	-49.02
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871023	0	28	-1.0	-44.76	276.44	0.59	-44.17
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871024	0	32	-1.0	-48.28	292.21	1.66	-46.62
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1COCCO1	REAL250004871025	0	27	-1.0	-47.99	259.41	-0.16	-48.15
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871026	0	27	-1.0	-44.33	268.41	2.25	-42.08
O=C(COC1CCCCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871027	0	35	-1.0	-49.30	310.78	3.45	-45.85
COCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871028	0	28	-1.0	-47.23	269.46	0.40	-46.83
CCOC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871029	0	28	-1.0	-49.02	268.86	1.52	-47.50
CCOCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871030	0	31	-1.0	-47.45	291.32	1.37	-46.08
CC(C)OCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871031	0	31	-1.0	-44.58	290.10	1.34	-43.24
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871032	0	29	-1.0	-52.38	284.54	0.56	-51.82
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871033	0	26	-1.0	-55.35	257.28	1.41	-53.94
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=C([N+](=O)[O-])N1	REAL250004871034	0	25	-1.0	-40.62	268.88	2.19	-38.43
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871035	0	29	-1.0	-46.85	286.68	1.70	-45.15
O=C(COCC1CC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871036	0	29	-1.0	-48.94	280.55	2.36	-46.58
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C1	REAL250004871037	0	28	-1.0	-50.94	273.34	3.64	-47.30
O=C(CC1CCCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871038	0	31	-1.0	-46.68	277.50	3.16	-43.52
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1C	REAL250004871039	0	31	-1.0	-50.53	284.81	4.12	-46.41
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871040	0	25	-1.0	-45.64	264.29	2.49	-43.15
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871041	0	36	-1.0	-45.61	311.82	4.68	-40.93
CCC(CC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871042	0	30	-1.0	-45.77	269.10	3.09	-42.68
N#CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871043	0	29	-1.0	-55.50	294.17	4.13	-51.37
CCCCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871044	0	33	-1.0	-45.68	300.29	3.67	-42.01
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871045	0	32	-1.0	-48.70	307.79	-0.79	-49.49
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871046	0	28	-1.0	-52.81	274.81	-1.11	-53.92
O=C(CC1CCCO1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871047	0	29	-1.0	-51.40	270.32	1.51	-49.89
COCCSCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871048	0	29	-1.0	-45.97	292.49	0.96	-45.01
CCOC1CC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871049	0	29	-1.0	-45.78	280.38	1.25	-44.53
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871050	0	26	-1.0	-42.34	258.33	1.56	-40.78
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871051	0	29	-1.0	-42.12	277.07	2.24	-39.88
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871052	0	28	-1.0	-44.71	273.23	-0.92	-45.63
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871053	0	25	-1.0	-51.30	256.26	1.69	-49.61
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(C2=CC=CC=C2)CC1	REAL250004871054	0	32	-1.0	-48.64	295.43	5.38	-43.26
C=CCSCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871055	0	26	-1.0	-46.97	271.63	2.45	-44.52
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)OC=C1	REAL250004871056	0	25	-1.0	-50.98	252.24	1.51	-49.47
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C(C)O1	REAL250004871057	0	31	-1.0	-52.88	299.66	3.11	-49.77
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)N1C	REAL250004871058	0	29	-1.0	-51.45	275.31	3.29	-48.16
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871059	0	29	-1.0	-51.80	289.92	0.75	-51.05
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871060	0	28	-1.0	-46.96	274.35	3.65	-43.31
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC(C2CC2)=NN1	REAL250004871061	0	29	-1.0	-45.04	284.91	1.35	-43.69
CC(CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)CC(C)(C)C	REAL250004871062	0	39	-1.0	-46.03	321.51	4.13	-41.90
CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C(C)N1C	REAL250004871063	0	32	-1.0	-56.67	296.31	3.42	-53.25
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871064	0	28	-1.0	-46.07	276.46	2.46	-43.61
O=C(CCC1=CC=CS1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871065	0	28	-1.0	-45.47	285.93	3.44	-42.03
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871066	0	27	-1.0	-45.97	273.03	1.72	-44.25
O=C(COC1CCCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871067	0	32	-1.0	-49.60	293.57	2.85	-46.75
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871068	0	31	-1.0	-44.53	293.83	-0.10	-44.63
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871069	0	28	-1.0	-45.88	276.70	1.52	-44.36
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871070	0	28	-1.0	-55.54	270.57	0.58	-54.96
CC(C)SCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871071	0	28	-1.0	-47.34	277.10	2.51	-44.83
CCCCSCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871072	0	31	-1.0	-46.74	301.82	3.46	-43.28
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC(F)=CC=C1F	REAL250004871073	0	25	-1.0	-50.30	262.89	3.09	-47.21
CC1=CC(OCC(=O)[N-]S(=O)(=O)C2(Cl)CC2)=NO1	REAL250004871074	0	28	-1.0	-51.46	283.06	0.28	-51.18
NC(=O)NCCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871075	0	33	-1.0	-53.57	311.02	-2.33	-55.90
CSCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871076	0	25	-1.0	-43.84	259.03	1.80	-42.04
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871077	0	31	-1.0	-47.94	293.69	3.00	-44.94
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871078	0	30	-1.0	-46.65	291.59	2.33	-44.32
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871079	0	34	-1.0	-44.22	311.70	0.29	-43.93
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871080	0	30	-1.0	-46.12	294.52	2.47	-43.65
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CC2=CNN=C21	REAL250004871081	0	28	-1.0	-53.61	276.35	1.74	-51.87
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=C2NN=CC2=CC=C1	REAL250004871081	1	28	-1.0	-53.61	276.35	1.74	-51.87
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC1(Cl)Cl	REAL250004871082	0	22	-1.0	-42.40	254.95	2.40	-40.00
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)S1	REAL250004871083	0	28	-1.0	-49.65	286.43	3.47	-46.18
CCCCCCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871084	0	39	-1.0	-45.86	343.28	5.23	-40.63
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871085	0	29	-1.0	-56.37	279.26	3.36	-53.01
CCCCCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871086	0	36	-1.0	-45.71	321.78	4.45	-41.26
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871087	0	31	-1.0	-45.05	295.28	1.13	-43.92
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN2C=CC=CC2=N1	REAL250004871088	0	28	-1.0	-59.68	280.66	3.29	-56.39
CCCSCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871089	0	28	-1.0	-46.89	280.32	2.68	-44.21
CC(=CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CC1	REAL250004871090	0	29	-1.0	-48.05	271.91	3.27	-44.78
COC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CC=N1	REAL250004871091	0	28	-1.0	-47.71	279.29	-0.32	-48.03
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=NC(Cl)=C1	REAL250004871092	0	24	-1.0	-43.36	263.97	1.61	-41.75
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CN1	REAL250004871093	0	27	-1.0	-59.18	275.46	-2.53	-61.71
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871094	0	33	-1.0	-48.66	299.81	4.55	-44.11
CC(=CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CC=C1	REAL250004871095	0	32	-1.0	-48.05	304.26	4.82	-43.23
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871096	0	29	-1.0	-49.26	269.02	3.13	-46.13
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871097	0	28	-1.0	-46.19	272.80	1.71	-44.48
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=N1	REAL250004871098	0	31	-1.0	-48.24	298.52	2.13	-46.11
CCCCSC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871099	0	34	-1.0	-47.84	320.38	4.03	-43.81
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871100	0	27	-1.0	-46.37	280.50	1.47	-44.90
CC(C)CCSCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871101	0	34	-1.0	-46.60	319.38	3.98	-42.62
CCOC(CC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871102	0	31	-1.0	-48.18	290.13	2.35	-45.83
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871103	0	34	-1.0	-49.34	310.47	3.00	-46.34
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871104	0	31	-1.0	-47.84	286.81	3.37	-44.47
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)S1	REAL250004871105	0	28	-1.0	-46.73	286.42	3.46	-43.27
CCC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)SC=C1	REAL250004871106	0	28	-1.0	-49.10	280.50	3.24	-45.86
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871107	0	24	-1.0	-60.73	255.82	-2.33	-63.06
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CC2=C1CCC2	REAL250004871108	0	32	-1.0	-53.03	294.42	4.82	-48.21
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871109	0	32	-1.0	-49.80	300.77	3.06	-46.74
CC(CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CC1	REAL250004871110	0	31	-1.0	-45.68	282.36	3.36	-42.32
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871111	0	37	-1.0	-46.92	304.56	4.04	-42.88
CC(C)OCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871112	0	28	-1.0	-48.87	269.15	1.52	-47.35
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871113	0	35	-1.0	-45.61	312.73	4.79	-40.82
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)S1	REAL250004871114	0	27	-1.0	-47.99	281.51	1.50	-46.49
C=CCCOCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871115	0	29	-1.0	-48.30	283.18	2.15	-46.15
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C(=O)N1	REAL250004871116	0	28	-1.0	-63.83	276.13	0.80	-63.03
COCCOCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871117	0	32	-1.0	-46.29	303.45	-0.14	-46.43
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CNC(=O)C1	REAL250004871118	0	26	-1.0	-43.32	254.86	-1.86	-45.18
CCCOCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871119	0	28	-1.0	-48.33	270.37	1.58	-46.75
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871120	0	34	-1.0	-48.94	311.86	3.09	-45.85
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871121	0	34	-1.0	-48.31	309.43	2.88	-45.43
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871122	0	37	-1.0	-48.96	329.66	3.58	-45.38
COCCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871123	0	31	-1.0	-45.38	290.96	1.18	-44.20
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871124	0	32	-1.0	-48.96	303.17	2.88	-46.08
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)S1	REAL250004871125	0	24	-1.0	-48.41	260.02	0.75	-47.66
O=C(C=CC1=CSC=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871126	0	25	-1.0	-52.35	270.66	1.25	-51.10
CCC(OC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871127	0	28	-1.0	-49.21	263.92	1.21	-48.00
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871128	0	25	-1.0	-45.50	250.86	1.13	-44.37
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(C(F)(F)F)CC1	REAL250004871129	0	25	-1.0	-44.22	259.91	2.65	-41.57
CN1C=C(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=N1	REAL250004871130	0	28	-1.0	-49.17	277.13	1.34	-47.83
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871131	0	31	-1.0	-46.63	294.62	2.55	-44.08
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871132	0	31	-1.0	-47.98	295.72	4.21	-43.77
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871133	0	30	-1.0	-47.53	268.96	2.26	-45.27
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCCCCC1	REAL250004871134	0	34	-1.0	-47.06	287.24	3.58	-43.48
COC(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871135	0	28	-1.0	-47.78	267.10	1.12	-46.66
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C1	REAL250004871136	0	29	-1.0	-44.02	295.16	3.94	-40.08
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CC(F)=C1F	REAL250004871137	0	25	-1.0	-53.47	262.78	3.08	-50.39
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCOCC1	REAL250004871138	0	32	-1.0	-45.78	281.33	1.07	-44.71
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871139	0	37	-1.0	-46.49	314.98	4.40	-42.09
CCCC(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871140	0	33	-1.0	-45.54	292.25	3.31	-42.23
CCSC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)C	REAL250004871141	0	34	-1.0	-46.16	314.40	3.63	-42.53
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871142	0	36	-1.0	-45.64	309.40	3.82	-41.82
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871143	0	28	-1.0	-54.86	277.89	3.69	-51.17
O=C(CCN1CCCC1=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871144	0	32	-1.0	-53.09	300.35	1.61	-51.48
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCCOC1	REAL250004871145	0	29	-1.0	-45.30	267.48	0.72	-44.58
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CSC=N1	REAL250004871146	0	21	-1.0	-52.77	237.63	-0.22	-52.99
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871147	0	35	-1.0	-47.93	299.63	4.13	-43.80
CCC=C(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871148	0	28	-1.0	-49.05	264.70	2.68	-46.37
O=C(CCCN1C=CC=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871149	0	31	-1.0	-52.70	298.21	2.32	-50.38
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871150	0	35	-1.0	-51.42	324.34	1.74	-49.68
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=CO1	REAL250004871151	0	24	-1.0	-51.55	248.75	-1.80	-53.35
COC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)SC=C1	REAL250004871152	0	26	-1.0	-57.11	271.32	2.10	-55.01
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCC1	REAL250004871153	0	31	-1.0	-48.21	276.69	2.96	-45.25
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1=O	REAL250004871154	0	28	-1.0	-66.47	274.89	2.10	-64.37
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=COC=N1	REAL250004871155	0	21	-1.0	-51.49	229.19	-2.62	-54.11
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCC2=CC=CC=C21	REAL250004871156	0	32	-1.0	-48.30	296.62	4.61	-43.69
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871157	0	29	-1.0	-48.95	285.93	-1.71	-50.66
COC(=O)NCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871158	0	32	-1.0	-46.69	307.42	-0.92	-47.61
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871159	0	32	-1.0	-47.26	290.20	3.77	-43.49
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871160	0	36	-1.0	-46.22	312.52	3.80	-42.42
CCC(CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)C	REAL250004871161	0	36	-1.0	-46.08	297.77	3.39	-42.69
COCC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871162	0	28	-1.0	-44.19	267.69	0.32	-43.87
C=CCOCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871163	0	26	-1.0	-48.59	261.77	1.36	-47.23
CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CC=C1F	REAL250004871164	0	28	-1.0	-45.63	278.62	3.67	-41.96
O=C(COCC1CCCO1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871165	0	33	-1.0	-53.98	305.96	1.26	-52.72
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=COC2=CC=CC=C12	REAL250004871166	0	28	-1.0	-53.31	280.04	3.20	-50.11
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871167	0	33	-1.0	-48.66	302.35	2.07	-46.59
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871168	0	28	-1.0	-50.35	274.46	1.23	-49.12
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871169	0	26	-1.0	-48.64	277.73	2.04	-46.60
CCN1C=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=N1	REAL250004871170	0	28	-1.0	-49.56	277.86	1.53	-48.03
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=N1	REAL250004871171	0	27	-1.0	-42.70	273.93	-2.34	-45.04
CCCCOCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871172	0	31	-1.0	-48.38	291.86	2.36	-46.02
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250004871173	0	32	-1.0	-45.30	294.51	0.60	-44.70
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871174	0	32	-1.0	-45.46	285.21	1.40	-44.06
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871175	0	27	-1.0	-48.21	280.00	1.37	-46.84
CSCC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871176	0	28	-1.0	-44.08	277.45	2.36	-41.72
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871177	0	34	-1.0	-56.43	316.89	0.50	-55.93
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2=CC=CC=C21	REAL250004871178	0	29	-1.0	-49.05	279.36	4.10	-44.95
CC1CCCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871179	0	34	-1.0	-47.54	290.77	3.50	-44.04
O=C(CCC1CC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871180	0	28	-1.0	-45.88	267.42	2.88	-43.00
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=CO1	REAL250004871181	0	30	-1.0	-52.65	288.66	-0.43	-53.08
O=C(COC1CCOCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871182	0	33	-1.0	-49.82	301.97	1.05	-48.77
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871183	0	39	-1.0	-45.91	327.85	4.61	-41.30
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871184	0	30	-1.0	-45.83	268.87	2.39	-43.44
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCSCC1	REAL250004871185	0	29	-1.0	-44.46	275.88	2.84	-41.62
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871186	0	31	-1.0	-57.16	295.81	1.99	-55.17
CC1CCC(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871187	0	37	-1.0	-46.77	307.95	4.18	-42.59
CC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)(C)C	REAL250004871188	0	33	-1.0	-44.86	280.76	2.71	-42.15
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871189	0	37	-1.0	-47.29	316.81	4.45	-42.84
O=C(CCC1CCCCO1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871190	0	35	-1.0	-47.44	310.33	2.47	-44.97
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871191	0	35	-1.0	-50.21	314.23	3.58	-46.63
COC(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871192	0	28	-1.0	-50.04	260.74	0.97	-49.07
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2CCC1O2	REAL250004871193	0	30	-1.0	-51.53	272.34	1.03	-50.50
CCCC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871194	0	30	-1.0	-46.69	274.47	2.62	-44.07
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=NN1C	REAL250004871195	0	27	-1.0	-52.76	266.95	-0.39	-53.15
CC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CS1	REAL250004871196	0	28	-1.0	-46.62	283.21	3.27	-43.35
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871197	0	33	-1.0	-46.33	291.02	3.02	-43.31
CC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1=CSC=C1	REAL250004871198	0	28	-1.0	-46.19	282.30	3.10	-43.09
CCC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=CO1	REAL250004871199	0	27	-1.0	-52.13	268.65	-1.06	-53.19
CCCCSCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871200	0	34	-1.0	-43.86	323.49	4.26	-39.60
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871201	0	35	-1.0	-48.21	311.41	4.46	-43.75
CSCCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871202	0	31	-1.0	-45.14	302.02	3.35	-41.79
O=C(CC1CCOC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871203	0	29	-1.0	-45.93	268.66	0.59	-45.34
CC1CCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871204	0	34	-1.0	-47.62	290.79	3.52	-44.10
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=C2C=CC=CN2N=C1	REAL250004871205	0	28	-1.0	-56.96	278.81	2.63	-54.33
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCCCCCC1	REAL250004871206	0	37	-1.0	-48.08	297.82	3.98	-44.10
CC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CO1	REAL250004871207	0	28	-1.0	-49.53	275.15	2.75	-46.78
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871208	0	28	-1.0	-47.69	279.75	3.71	-43.98
O=C(CC1CCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871209	0	28	-1.0	-46.74	262.21	2.63	-44.11
CC1CCC(CCC(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871210	0	35	-1.0	-48.50	313.47	2.43	-46.07
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871211	0	33	-1.0	-44.42	281.71	2.84	-41.58
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871212	0	39	-1.0	-46.52	338.97	4.96	-41.56
O=C(CCC1CCOCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871213	0	35	-1.0	-46.85	307.63	2.14	-44.71
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871214	0	31	-1.0	-50.81	297.08	3.57	-47.24
O=C(CCCC1CCCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871215	0	37	-1.0	-46.01	322.40	4.74	-41.27
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871216	0	27	-1.0	-47.47	263.13	1.81	-45.66
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871217	0	39	-1.0	-45.41	335.24	4.88	-40.53
CC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CCCC1	REAL250004871218	0	34	-1.0	-47.27	295.75	3.70	-43.57
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C(F)=C1	REAL250004871219	0	28	-1.0	-54.40	277.88	3.70	-50.70
CCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871220	0	28	-1.0	-48.35	265.58	2.67	-45.68
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871221	0	25	-1.0	-48.97	259.99	2.47	-46.50
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)S1	REAL250004871222	0	23	-1.0	-43.24	264.73	2.47	-40.77
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871223	0	28	-1.0	-51.76	274.15	2.33	-49.43
O=C(CCC1CCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871224	0	31	-1.0	-46.20	284.03	3.41	-42.79
C=CCOCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871225	0	32	-1.0	-47.56	304.22	1.94	-45.62
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=COCC1	REAL250004871226	0	24	-1.0	-48.27	242.05	0.43	-47.84
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871227	0	24	-1.0	-40.84	253.92	1.72	-39.12
CC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CC1	REAL250004871228	0	28	-1.0	-46.24	264.76	2.68	-43.56
O=C(CC1CCCCCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871229	0	37	-1.0	-47.04	305.42	4.19	-42.85
CC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1=CN(C)N=C1	REAL250004871230	0	31	-1.0	-50.85	296.05	1.88	-48.97
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871231	0	39	-1.0	-47.46	333.45	4.58	-42.88
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871232	0	28	-1.0	-46.86	276.44	2.30	-44.56
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871233	0	36	-1.0	-47.87	301.23	3.46	-44.41
O=C(CCC1CCCOC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871234	0	35	-1.0	-45.81	307.54	2.15	-43.66
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871235	0	27	-1.0	-53.09	263.79	1.69	-51.40
CCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250004871236	0	31	-1.0	-48.94	278.03	2.86	-46.08
CC1(C)C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1(C)C	REAL250004871237	0	34	-1.0	-47.82	294.23	3.48	-44.34
CCOCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871238	0	28	-1.0	-44.01	269.83	0.60	-43.41
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871239	0	32	-1.0	-45.64	290.98	1.37	-44.27
N#CC1=CSC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871240	0	23	-1.0	-46.38	264.05	2.28	-44.10
COC1=CSC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871241	0	26	-1.0	-48.85	273.61	1.22	-47.63
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250004871242	0	28	-1.0	-48.18	259.66	2.37	-45.81
C=CCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871243	0	28	-1.0	-45.62	270.10	2.67	-42.95
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871244	0	39	-1.0	-45.75	339.35	4.96	-40.79
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871245	0	31	-1.0	-46.70	298.38	3.29	-43.41
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871246	0	28	-1.0	-51.33	279.96	-0.42	-51.75
O=C(COC1CCOC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871247	0	30	-1.0	-51.84	284.32	0.24	-51.60
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC12CCCC2	REAL250004871248	0	32	-1.0	-49.41	289.86	3.72	-45.69
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC(F)(F)C1	REAL250004871249	0	25	-1.0	-41.99	254.30	2.02	-39.97
CCCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871250	0	31	-1.0	-49.03	286.80	3.47	-45.56
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871251	0	36	-1.0	-48.76	300.83	3.21	-45.55
COCCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250004871252	0	35	-1.0	-49.01	311.92	1.91	-47.10
CN1C=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871253	0	26	-1.0	-55.51	261.10	2.49	-53.02
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871254	0	32	-1.0	-50.20	288.41	2.42	-47.78
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCO1	REAL250004871255	0	29	-1.0	-48.76	268.95	0.71	-48.05
CCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)COC1	REAL250004871256	0	29	-1.0	-48.20	269.51	0.47	-47.73
COCC(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871257	0	31	-1.0	-46.69	285.46	1.01	-45.68
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871258	0	31	-1.0	-46.36	292.58	2.74	-43.62
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871259	0	27	-1.0	-46.98	269.15	1.76	-45.22
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871260	0	37	-1.0	-47.50	310.45	3.99	-43.51
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871261	0	31	-1.0	-49.41	286.48	4.28	-45.13
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCNC(=O)C1	REAL250004871262	0	29	-1.0	-46.72	273.34	-0.88	-47.60
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871263	0	29	-1.0	-43.45	287.28	-0.06	-43.51
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871264	0	27	-1.0	-47.27	263.22	1.77	-45.50
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871265	0	31	-1.0	-48.23	278.49	3.09	-45.14
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC12CCC2	REAL250004871266	0	29	-1.0	-48.70	272.13	3.26	-45.44
CCC(CC)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871267	0	33	-1.0	-46.33	284.88	3.07	-43.26
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN=CC(F)=C1	REAL250004871268	0	24	-1.0	-43.52	253.32	1.24	-42.28
CCCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250004871269	0	34	-1.0	-49.82	301.91	3.69	-46.13
CCC(=CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)CC	REAL250004871270	0	31	-1.0	-47.48	284.07	3.29	-44.19
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871271	0	27	-1.0	-48.36	268.36	1.83	-46.53
CC1CCC(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871272	0	34	-1.0	-46.52	298.05	3.78	-42.74
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871273	0	32	-1.0	-49.43	290.63	3.77	-45.66
CC(C)C1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871274	0	31	-1.0	-49.50	280.15	2.92	-46.58
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCSC1	REAL250004871275	0	26	-1.0	-42.79	259.07	2.14	-40.65
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871276	0	27	-1.0	-51.64	270.32	1.37	-50.27
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871276	1	27	-1.0	-51.64	270.32	1.37	-50.27
CC1CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871277	0	28	-1.0	-47.60	261.95	2.50	-45.10
O=C(CC1CCSCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871278	0	32	-1.0	-44.51	294.01	3.47	-41.04
CCOC(CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)C	REAL250004871279	0	37	-1.0	-48.52	323.21	3.26	-45.26
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871280	0	28	-1.0	-52.19	275.87	2.30	-49.89
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871281	0	30	-1.0	-44.14	286.11	1.87	-42.27
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871282	0	32	-1.0	-45.36	298.49	4.07	-41.29
CSC=CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871283	0	23	-1.0	-47.46	249.95	1.47	-45.99
CCC1CCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871284	0	32	-1.0	-51.53	292.58	2.63	-48.90
CCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCC1	REAL250004871285	0	34	-1.0	-46.94	289.91	4.19	-42.75
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250004871286	0	37	-1.0	-47.37	310.71	4.56	-42.81
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1F	REAL250004871287	0	28	-1.0	-55.60	276.79	3.65	-51.95
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871288	0	30	-1.0	-52.95	281.94	2.40	-50.55
O=C([N-]S(=O)(=O)C1(Cl)CC1)C(C1CC1)C1CC1	REAL250004871289	0	32	-1.0	-47.10	296.13	4.17	-42.93
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871290	0	28	-1.0	-47.48	261.41	2.50	-44.98
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=C1	REAL250004871291	0	27	-1.0	-53.66	269.21	1.71	-51.95
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871292	0	28	-1.0	-49.14	276.98	2.50	-46.64
CCCC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)C	REAL250004871293	0	36	-1.0	-45.65	306.48	4.43	-41.22
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871294	0	32	-1.0	-51.22	296.53	4.30	-46.92
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871295	0	28	-1.0	-54.10	276.94	0.77	-53.33
CN(CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(=O)C1CC1	REAL250004871296	0	32	-1.0	-55.26	302.19	2.16	-53.10
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871297	0	36	-1.0	-45.80	310.63	4.62	-41.18
CC1(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCCC1	REAL250004871298	0	37	-1.0	-45.31	302.08	3.98	-41.33
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1SCCS1	REAL250004871299	0	24	-1.0	-49.01	259.16	2.31	-46.70
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871300	0	31	-1.0	-44.82	286.32	0.97	-43.85
CC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CCOCC1	REAL250004871301	0	35	-1.0	-45.91	301.74	1.87	-44.04
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871302	0	25	-1.0	-48.28	255.06	1.68	-46.60
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871303	0	31	-1.0	-46.52	294.23	3.05	-43.47
CSC(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871304	0	28	-1.0	-47.91	274.85	2.34	-45.57
COCCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871305	0	32	-1.0	-48.77	299.23	1.76	-47.01
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=N1	REAL250004871306	0	30	-1.0	-51.26	294.35	0.79	-50.47
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871307	0	28	-1.0	-44.10	274.36	3.65	-40.45
CCC(SC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871308	0	28	-1.0	-44.64	276.19	2.44	-42.20
CC1(OCC(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250004871309	0	32	-1.0	-50.40	292.19	2.62	-47.78
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCCCO1	REAL250004871310	0	29	-1.0	-50.40	268.53	1.83	-48.57
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250004871311	0	29	-1.0	-49.44	268.59	3.09	-46.35
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871312	0	26	-1.0	-45.60	272.98	-2.28	-47.88
CCC(C)OCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871313	0	31	-1.0	-49.29	289.91	2.33	-46.96
CC1=NC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C(C)S1	REAL250004871314	0	27	-1.0	-53.08	276.62	1.25	-51.83
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871315	0	28	-1.0	-47.46	261.42	2.50	-44.96
CCC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)SC=N1	REAL250004871316	0	27	-1.0	-47.13	276.57	1.32	-45.81
O=C([N-]S(=O)(=O)C1(Cl)CC1)C12CCC(CC1)C2	REAL250004871317	0	32	-1.0	-49.63	282.90	3.38	-46.25
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCCCS1	REAL250004871318	0	29	-1.0	-49.49	277.24	2.85	-46.64
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)COC1	REAL250004871319	0	26	-1.0	-48.83	251.48	-0.35	-49.18
CC1CCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871320	0	31	-1.0	-48.04	278.30	3.04	-45.00
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871321	0	39	-1.0	-45.74	336.08	4.83	-40.91
COCCCOCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871322	0	32	-1.0	-50.06	304.04	0.65	-49.41
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871323	0	39	-1.0	-45.44	333.32	5.46	-39.98
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CC(Cl)=N1	REAL250004871324	0	24	-1.0	-50.97	264.64	1.49	-49.48
CC1CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1=O	REAL250004871325	0	33	-1.0	-45.82	295.45	2.66	-43.16
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=NN(C(F)F)C=C1	REAL250004871326	0	25	-1.0	-50.19	269.11	0.84	-49.35
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871327	0	31	-1.0	-49.60	283.17	1.91	-47.69
COCCCC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871328	0	34	-1.0	-45.87	308.15	1.69	-44.18
CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CC(=O)N1	REAL250004871329	0	28	-1.0	-53.87	278.37	0.44	-53.43
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871330	0	39	-1.0	-46.61	331.78	4.69	-41.92
O=C(CCCC(F)(F)F)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871331	0	27	-1.0	-45.73	275.42	2.49	-43.24
CCCC(=CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)CCC	REAL250004871332	0	37	-1.0	-47.66	327.08	4.84	-42.82
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871333	0	33	-1.0	-47.14	298.10	2.72	-44.42
O=C(C=C1CCSCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871334	0	30	-1.0	-45.56	285.33	3.33	-42.23
CSC(C)CCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871335	0	31	-1.0	-47.51	296.77	3.11	-44.40
C#CCCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871336	0	29	-1.0	-46.12	284.57	3.41	-42.71
COCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871337	0	29	-1.0	-50.76	275.36	1.78	-48.98
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C(C)=N1	REAL250004871338	0	29	-1.0	-43.16	280.14	1.51	-41.65
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)OC=N1	REAL250004871339	0	24	-1.0	-47.82	247.03	-1.86	-49.68
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871340	0	27	-1.0	-48.64	269.02	-1.12	-49.76
CN1C=NN(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1=O	REAL250004871341	0	28	-1.0	-60.16	282.91	2.01	-58.15
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871342	0	31	-1.0	-50.73	295.95	1.95	-48.78
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871343	0	21	-1.0	-40.23	246.13	1.73	-38.50
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871344	0	32	-1.0	-58.08	304.91	0.80	-57.28
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871345	0	30	-1.0	-46.19	290.55	2.57	-43.62
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871346	0	33	-1.0	-52.77	308.24	3.47	-49.30
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871347	0	37	-1.0	-48.19	310.44	3.99	-44.20
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC2=CN=CN2C=C1	REAL250004871348	0	29	0.0	-62.31	282.62	4.87	-57.44
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC2=C[NH+]=CN2C=C1	REAL250004871348	1	29	0.0	-62.31	282.62	4.87	-57.44
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871349	0	29	-1.0	-43.02	284.36	-1.44	-44.46
CC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)=C1CCCC1	REAL250004871350	0	32	-1.0	-50.52	287.63	3.91	-46.61
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871351	0	30	-1.0	-45.35	290.59	2.58	-42.77
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871352	0	30	-1.0	-49.53	289.89	2.58	-46.95
C#CCOCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871353	0	27	-1.0	-45.27	275.61	1.14	-44.13
C=C(C)C(CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)OCC	REAL250004871354	0	35	-1.0	-48.49	322.56	3.32	-45.17
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871355	0	36	-1.0	-46.68	301.15	3.52	-43.16
CC1CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCO1	REAL250004871356	0	32	-1.0	-47.27	288.70	1.46	-45.81
CC1CCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871357	0	31	-1.0	-47.60	277.95	3.07	-44.53
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=[N+]([O-])C=C1	REAL250004871358	0	25	-1.0	-45.92	259.34	1.57	-44.35
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN=CN=C1	REAL250004871359	0	23	-1.0	-42.94	241.84	0.98	-41.96
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871360	0	33	-1.0	-48.21	284.90	2.72	-45.49
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC12CCOC2	REAL250004871361	0	30	-1.0	-45.89	278.24	1.26	-44.63
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CCOCC1	REAL250004871362	0	27	-1.0	-48.89	259.00	0.74	-48.15
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871363	0	28	-1.0	-45.93	277.37	2.28	-43.65
CC#CCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871364	0	29	-1.0	-48.49	284.90	3.58	-44.91
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCOC1	REAL250004871365	0	29	-1.0	-44.69	267.87	0.34	-44.35
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871366	0	39	-1.0	-46.90	329.70	4.32	-42.58
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1C=CCCC1	REAL250004871367	0	29	-1.0	-47.50	267.94	3.01	-44.49
O=C(CN1CCOCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871368	0	31	-1.0	-45.98	280.78	-1.49	-47.47
CCC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)[NH+](CC)CC	REAL250004871369	0	39	0.0	-34.93	312.51	3.30	-31.63
COC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250004871370	0	29	-1.0	-47.21	269.69	0.65	-46.56
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CO1	REAL250004871371	0	26	-1.0	-51.95	272.82	-2.30	-54.25
CC(=O)NCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871372	0	25	-1.0	-44.39	252.97	-1.76	-46.15
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=C2C=CNC2=N1	REAL250004871373	0	28	-1.0	-56.54	278.99	2.13	-54.41
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCCCC1	REAL250004871374	0	37	-1.0	-44.13	291.87	4.39	-39.74
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871375	0	24	-1.0	-42.73	254.02	1.09	-41.64
CCC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=NN1C	REAL250004871376	0	31	-1.0	-57.81	297.16	1.86	-55.95
CN1CCOCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871377	0	31	-1.0	-46.44	280.94	-1.76	-48.20
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCOC1	REAL250004871378	0	32	-1.0	-49.71	282.54	1.21	-48.50
C#CCCCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871379	0	32	-1.0	-47.43	306.07	4.19	-43.24
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871380	0	37	-1.0	-47.85	311.10	4.07	-43.78
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871381	0	34	-1.0	-47.57	298.54	3.57	-44.00
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=N1	REAL250004871382	0	31	-1.0	-49.19	299.36	2.29	-46.90
COC(C)CCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871383	0	31	-1.0	-47.41	289.00	1.17	-46.24
C[C@H](C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CC=C1	REAL250004871384	0	31	-1.0	-47.82	291.25	4.07	-43.75
C[C@@H](C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CC=C1	REAL250004871385	0	31	-1.0	-47.98	291.24	4.06	-43.92
CCC1CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCO1	REAL250004871386	0	35	-1.0	-46.96	309.47	2.29	-44.67
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871387	0	33	-1.0	-46.36	287.05	3.02	-43.34
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871388	0	34	-1.0	-47.50	311.59	2.11	-45.39
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871389	0	29	-1.0	-48.04	278.22	0.92	-47.12
C=CCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250004871390	0	32	-1.0	-47.44	283.05	3.88	-43.56
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2=CC=CC=C2C1	REAL250004871391	0	32	-1.0	-47.59	296.64	4.60	-42.99
COC1(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250004871392	0	32	-1.0	-49.30	287.51	1.54	-47.76
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871393	0	32	-1.0	-49.07	280.69	2.09	-46.98
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871394	0	35	-1.0	-55.65	310.45	2.77	-52.88
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871395	0	30	-1.0	-49.53	289.89	2.58	-46.95
CC1(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871396	0	28	-1.0	-46.12	265.30	2.58	-43.54
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871397	0	29	-1.0	-46.97	284.88	2.37	-44.60
CCC(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871398	0	30	-1.0	-45.66	270.75	2.56	-43.10
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCCC1	REAL250004871399	0	34	-1.0	-47.74	289.82	3.41	-44.33
COC1CCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871400	0	35	-1.0	-45.58	308.93	2.12	-43.46
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=N1	REAL250004871401	0	31	-1.0	-49.14	298.65	2.20	-46.94
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=N1	REAL250004871402	0	31	-1.0	-49.80	296.50	2.04	-47.76
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871403	0	27	-1.0	-50.51	269.36	1.95	-48.56
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871404	0	29	-1.0	-46.64	282.30	0.34	-46.30
CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CO1	REAL250004871405	0	25	-1.0	-50.81	256.58	1.69	-49.12
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871406	0	35	-1.0	-49.36	311.01	2.10	-47.26
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871407	0	25	-1.0	-53.65	253.37	0.00	-53.65
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871408	0	37	-1.0	-47.23	315.53	4.37	-42.86
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871409	0	34	-1.0	-47.74	293.17	3.58	-44.16
COC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=NN1C	REAL250004871410	0	29	-1.0	-54.81	279.53	-1.03	-55.84
CC1CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CO1	REAL250004871411	0	29	-1.0	-44.33	269.25	0.63	-43.70
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871412	0	27	-1.0	-44.10	256.78	1.93	-42.17
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871413	0	28	-1.0	-45.75	272.67	1.97	-43.78
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CCCCCC1	REAL250004871414	0	32	-1.0	-50.23	282.90	3.75	-46.48
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871415	0	25	-1.0	-47.68	255.04	1.51	-46.17
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871416	0	27	-1.0	-45.50	270.51	0.30	-45.20
COC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)C	REAL250004871417	0	31	-1.0	-47.16	283.36	2.55	-44.61
CN1CCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1=O	REAL250004871418	0	29	-1.0	-50.52	276.47	0.43	-50.09
COC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCCC1	REAL250004871419	0	35	-1.0	-45.33	288.53	3.81	-41.52
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871420	0	34	-1.0	-48.36	293.03	3.42	-44.94
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871421	0	35	-1.0	-51.33	302.91	2.96	-48.37
CCOC1CC(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871422	0	35	-1.0	-46.13	317.43	2.56	-43.57
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CNC(=O)C1	REAL250004871423	0	29	-1.0	-50.02	274.20	-1.32	-51.34
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871424	0	31	-1.0	-45.04	295.97	1.89	-43.15
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(F)CCCC1	REAL250004871425	0	28	-1.0	-46.97	263.50	2.45	-44.52
CCC1=NC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CO1	REAL250004871426	0	27	-1.0	-51.36	272.65	-1.12	-52.48
CCOC1=NC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CO1	REAL250004871427	0	28	-1.0	-50.11	283.96	-2.70	-52.81
O=C(CC1C=CCCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871428	0	32	-1.0	-48.31	286.44	3.69	-44.62
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871429	0	29	-1.0	-54.70	280.49	2.02	-52.68
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871430	0	35	-1.0	-57.40	313.54	2.93	-54.47
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871431	0	34	-1.0	-47.14	298.38	3.76	-43.38
CC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CC=C1	REAL250004871432	0	31	-1.0	-47.97	291.23	4.06	-43.91
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=NC=N1	REAL250004871433	0	23	-1.0	-47.87	242.77	0.87	-47.00
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871434	0	30	-1.0	-55.16	290.88	2.34	-52.82
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCC(F)C1	REAL250004871435	0	28	-1.0	-45.04	264.32	2.54	-42.50
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871436	0	29	-1.0	-46.23	286.39	3.82	-42.41
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(F)CCC1	REAL250004871437	0	25	-1.0	-46.29	247.46	1.90	-44.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C1C#N	REAL250004871438	0	29	-1.0	-48.13	291.89	3.85	-44.28
CCOCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871439	0	32	-1.0	-50.79	296.54	2.73	-48.06
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871440	0	32	-1.0	-51.04	285.79	2.76	-48.28
O=C(COC1=CSC=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871441	0	26	-1.0	-48.47	274.04	2.31	-46.16
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871442	0	37	-1.0	-47.31	310.81	4.27	-43.04
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871443	0	36	-1.0	-48.31	306.39	3.49	-44.82
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@H]1C[C@@H]1C(F)F	REAL250004871444	0	25	-1.0	-49.46	259.29	2.29	-47.17
CCCCC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871445	0	33	-1.0	-46.57	295.97	3.40	-43.17
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871446	0	24	-1.0	-41.56	245.88	-0.27	-41.83
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCCOCC1	REAL250004871447	0	32	-1.0	-46.01	279.04	1.24	-44.77
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871448	0	31	-1.0	-48.70	276.85	1.66	-47.04
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=NC=CS1	REAL250004871449	0	21	-1.0	-49.23	238.37	-0.09	-49.32
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871450	0	27	-1.0	-53.31	278.74	1.24	-52.07
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C(C#N)O1	REAL250004871451	0	26	-1.0	-41.33	273.37	2.17	-39.16
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871452	0	28	-1.0	-38.27	266.77	1.97	-36.30
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871453	0	31	-1.0	-46.29	277.33	0.80	-45.49
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCC(F)(F)C1	REAL250004871454	0	28	-1.0	-45.04	270.58	2.62	-42.42
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1(Cl)CC1)[NH+](C)C	REAL250004871455	0	35	-1.0	-47.35	290.47	1.07	-46.28
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1(Cl)CC1)N(C)C	REAL250004871455	1	35	-1.0	-47.35	290.47	1.07	-46.28
CCC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=CO1	REAL250004871456	0	28	-1.0	-50.08	274.16	2.41	-47.67
O=C(CC1CCCOC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871457	0	32	-1.0	-47.75	285.13	1.42	-46.33
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871458	0	29	-1.0	-47.77	284.68	0.71	-47.06
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=CN1C	REAL250004871459	0	29	-1.0	-55.84	276.29	2.92	-52.92
CC1COCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871460	0	32	-1.0	-44.32	277.47	1.41	-42.91
CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=NS1	REAL250004871461	0	24	-1.0	-51.94	258.87	1.12	-50.82
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=CO1	REAL250004871462	0	31	-1.0	-50.75	294.15	3.03	-47.72
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871463	0	30	-1.0	-48.41	289.84	2.58	-45.83
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=C(Cl)N=C1	REAL250004871464	0	24	-1.0	-43.11	263.77	1.60	-41.51
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=COC(C2CC2)=N1	REAL250004871465	0	28	-1.0	-51.73	282.64	-0.30	-52.03
CSC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250004871466	0	29	-1.0	-46.45	283.49	2.92	-43.53
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871467	0	27	-1.0	-45.00	280.32	1.54	-43.46
O=C(CCOCC(F)F)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871468	0	28	-1.0	-46.68	282.84	0.92	-45.76
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871469	0	33	-1.0	-43.82	296.18	2.72	-41.10
O=C(CCC(F)F)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871470	0	24	-1.0	-44.74	248.45	1.60	-43.14
CC=C(CC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871471	0	28	-1.0	-49.53	265.71	2.63	-46.90
O=C(CC1OCCCO1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871472	0	30	-1.0	-48.31	279.62	0.90	-47.41
O=C(CC1OCCO1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871473	0	27	-1.0	-48.86	261.42	-0.01	-48.87
COC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CC1	REAL250004871474	0	29	-1.0	-48.19	276.57	2.28	-45.91
CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CC=N1	REAL250004871475	0	27	-1.0	-47.01	268.70	1.80	-45.21
CC(C)(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(F)F	REAL250004871476	0	27	-1.0	-43.29	264.35	1.95	-41.34
CN1N=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1C#N	REAL250004871477	0	26	-1.0	-48.07	274.69	0.74	-47.33
COC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCC1	REAL250004871478	0	32	-1.0	-47.49	283.93	1.38	-46.11
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871479	0	30	-1.0	-55.01	292.99	3.78	-51.23
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871480	0	34	-1.0	-48.25	304.52	2.57	-45.68
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871481	0	27	-1.0	-46.44	274.79	-2.31	-48.75
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871482	0	29	-1.0	-45.85	268.65	0.59	-45.26
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=C(Cl)OC=C1	REAL250004871483	0	22	-1.0	-48.47	249.34	1.42	-47.05
CSC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871484	0	26	-1.0	-46.62	269.31	2.41	-44.21
CCC(C)CCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871485	0	33	-1.0	-46.09	293.09	3.28	-42.81
CCOC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCC1	REAL250004871486	0	35	-1.0	-48.22	305.75	2.33	-45.89
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=C2CCCC2=CO1	REAL250004871487	0	29	-1.0	-53.70	279.75	2.78	-50.92
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871488	0	32	-1.0	-49.44	287.65	1.30	-48.14
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871489	0	29	-1.0	-48.16	278.65	0.93	-47.23
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871490	0	39	-1.0	-45.69	334.02	4.58	-41.11
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871491	0	37	-1.0	-47.65	325.62	2.50	-45.15
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871492	0	31	-1.0	-47.63	281.32	2.95	-44.68
CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CS1	REAL250004871493	0	25	-1.0	-50.49	264.95	2.64	-47.85
CC1=COC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1C	REAL250004871494	0	28	-1.0	-51.18	272.44	2.15	-49.03
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004871495	0	32	-1.0	-49.13	302.21	4.91	-44.22
O=C(COC(F)F)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871496	0	22	-1.0	-46.60	238.61	0.18	-46.42
COCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250004871497	0	32	-1.0	-50.43	291.59	2.01	-48.42
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CO1	REAL250004871498	0	30	-1.0	-50.97	294.15	-0.35	-51.32
CN1N=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871499	0	24	-1.0	-49.18	250.68	-1.00	-50.18
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN2C=[NH+]C=C2C=C1	REAL250004871500	0	29	0.0	-55.28	282.37	4.85	-50.43
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN2C=NC=C2C=C1	REAL250004871500	1	28	-1.0	-45.46	278.94	4.35	-41.11
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871501	0	28	-1.0	-52.44	278.22	2.30	-50.14
COC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCOCC1	REAL250004871502	0	33	-1.0	-43.88	286.54	-0.51	-44.39
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)OC=C1	REAL250004871503	0	31	-1.0	-52.24	293.15	2.83	-49.41
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871504	0	31	-1.0	-44.79	294.50	2.81	-41.98
CN1N=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C1Cl	REAL250004871505	0	25	-1.0	-50.78	271.79	0.99	-49.79
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC=CCC1	REAL250004871506	0	32	-1.0	-46.65	284.69	3.36	-43.29
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=CS1	REAL250004871507	0	25	-1.0	-48.81	260.04	2.54	-46.27
CN1N=CC(CCC(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871508	0	30	-1.0	-47.88	292.57	0.51	-47.37
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871509	0	32	-1.0	-46.48	285.74	3.84	-42.64
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871510	0	29	-1.0	-44.15	285.34	2.36	-41.79
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871511	0	28	-1.0	-48.08	267.60	2.79	-45.29
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC1(F)F	REAL250004871512	0	22	-1.0	-45.96	236.30	1.54	-44.42
O=C(CCCC(=O)C1CC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871513	0	33	-1.0	-54.24	311.61	3.62	-50.62
CC(C)(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CCC1	REAL250004871514	0	34	-1.0	-48.38	293.42	3.48	-44.90
O=C(CSC(F)F)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871515	0	22	-1.0	-45.00	250.51	1.40	-43.60
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871516	0	34	-1.0	-48.32	306.52	4.08	-44.24
O=C(CCC1CCC(=O)N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871517	0	32	-1.0	-50.11	298.26	-0.01	-50.12
CC1CCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1C	REAL250004871518	0	37	-1.0	-47.62	314.50	4.20	-43.42
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871519	0	30	-1.0	-46.55	281.62	1.21	-45.34
CC(C)CCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871520	0	33	-1.0	-46.03	296.35	3.40	-42.63
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871521	0	37	-1.0	-49.03	319.70	4.54	-44.49
CN1N=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1Cl	REAL250004871522	0	25	-1.0	-47.07	270.06	0.99	-46.08
CC(C)(CCC(=O)[N-]S(=O)(=O)C1(Cl)CC1)[N+](=O)[O-]	REAL250004871523	0	32	-1.0	-48.08	297.33	2.58	-45.50
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CS1	REAL250004871524	0	23	-1.0	-45.93	263.73	2.37	-43.56
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=NSC=C1	REAL250004871525	0	21	-1.0	-51.23	236.92	0.32	-50.91
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871526	0	34	-1.0	-48.61	298.19	3.75	-44.86
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871527	0	27	-1.0	-50.85	274.89	2.03	-48.82
CCC(C)=CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871528	0	28	-1.0	-47.92	265.31	2.59	-45.33
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871529	0	30	-1.0	-49.12	283.98	1.25	-47.87
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=NN2CCCC2=C1	REAL250004871530	0	29	-1.0	-59.80	279.64	1.48	-58.32
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871531	0	34	-1.0	-49.24	292.55	3.41	-45.83
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C(C#N)N1	REAL250004871532	0	27	-1.0	-46.33	277.42	1.57	-44.76
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=C2CCCN2N=C1	REAL250004871533	0	29	-1.0	-53.16	280.06	1.46	-51.70
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871534	0	28	-1.0	-46.41	263.49	2.17	-44.24
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871535	0	30	-1.0	-52.91	277.77	2.35	-50.56
O=C(CSC1CC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871536	0	26	-1.0	-47.14	269.42	2.72	-44.42
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871537	0	31	-1.0	-51.67	298.53	2.04	-49.63
CC1=C(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=NN1C	REAL250004871538	0	31	-1.0	-50.11	296.48	1.82	-48.29
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871539	0	28	-1.0	-45.88	284.63	2.08	-43.80
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@H]1C[C@@H]1C1CC1	REAL250004871540	0	29	-1.0	-48.29	278.50	3.59	-44.70
COC1CCCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871541	0	35	-1.0	-46.38	302.39	1.91	-44.47
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871542	0	27	-1.0	-49.36	272.49	-0.17	-49.53
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871543	0	30	-1.0	-53.31	289.96	-2.46	-55.77
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871544	0	31	-1.0	-47.16	283.88	2.86	-44.30
CCC1CC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871545	0	28	-1.0	-47.47	262.12	2.73	-44.74
CC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)(F)F	REAL250004871546	0	27	-1.0	-51.59	262.40	1.98	-49.61
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871547	0	27	-1.0	-42.00	267.70	0.57	-41.43
N#CCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871548	0	25	-1.0	-49.02	256.64	1.85	-47.17
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871549	0	30	-1.0	-49.99	291.07	0.39	-49.60
O=C([N-]S(=O)(=O)C1(Cl)CC1)C(F)=C1CCCC1	REAL250004871550	0	29	-1.0	-47.26	275.03	3.22	-44.04
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2CCC1CC2	REAL250004871551	0	35	-1.0	-48.06	292.61	3.91	-44.15
N#CC1(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871552	0	26	-1.0	-53.52	262.28	2.15	-51.37
CC1=CSC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871553	0	25	-1.0	-49.39	264.75	2.55	-46.84
CCCC(OC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871554	0	31	-1.0	-49.22	285.42	1.97	-47.25
CN1C=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871555	0	25	-1.0	-57.32	255.79	0.64	-56.68
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=NC=CC=C1Cl	REAL250004871556	0	24	-1.0	-53.01	260.32	1.54	-51.47
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=C(C2CC2)OC=N1	REAL250004871557	0	28	-1.0	-53.68	278.95	-0.27	-53.95
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=C(F)C=CS1	REAL250004871558	0	22	-1.0	-52.95	248.21	1.95	-51.00
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871559	0	34	-1.0	-46.90	301.59	1.48	-45.42
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871560	0	31	-1.0	-48.04	289.10	3.56	-44.48
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN=CS1	REAL250004871561	0	21	-1.0	-47.41	238.07	0.03	-47.38
COC(C)(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CC1	REAL250004871562	0	32	-1.0	-50.53	284.09	2.68	-47.85
COC1CCCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871563	0	35	-1.0	-49.56	307.51	3.04	-46.52
CC1=NC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C(C)O1	REAL250004871564	0	27	-1.0	-52.03	269.17	-1.11	-53.14
O=C(CCCC1CC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871565	0	31	-1.0	-46.04	288.91	3.68	-42.36
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871566	0	29	-1.0	-51.11	285.68	1.55	-49.56
O=C(CCC1=CN=CS1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871567	0	27	-1.0	-45.09	280.46	1.58	-43.51
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=N1	REAL250004871568	0	30	-1.0	-51.54	291.65	0.54	-51.00
CC(C)(CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CC1	REAL250004871569	0	34	-1.0	-44.23	291.19	3.61	-40.62
O=C(CN1CCCCC1=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871570	0	32	-1.0	-55.38	294.80	1.88	-53.50
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871571	0	30	-1.0	-48.44	290.50	-0.35	-48.79
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=C(C2CC2)N=CO1	REAL250004871572	0	28	-1.0	-49.83	278.60	-0.21	-50.04
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(F)CCCCC1	REAL250004871573	0	31	-1.0	-46.55	281.22	3.07	-43.48
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871574	0	25	-1.0	-51.14	268.74	1.36	-49.78
O=C(CC1CCCC(=O)N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871575	0	32	-1.0	-51.08	291.95	0.19	-50.89
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCCSC1	REAL250004871576	0	29	-1.0	-44.73	276.30	2.85	-41.88
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=NN2CCOC2=C1	REAL250004871577	0	27	-1.0	-54.72	270.56	-1.43	-56.15
CC1CC1CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871578	0	28	-1.0	-46.51	266.60	2.77	-43.74
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871579	0	30	-1.0	-50.61	299.47	4.62	-45.99
CN1C=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=N1	REAL250004871580	0	24	-1.0	-52.07	251.29	-0.84	-52.91
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871581	0	27	-1.0	-45.33	279.76	1.68	-43.65
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CON=C1C1CC1	REAL250004871582	0	28	-1.0	-46.11	280.17	2.48	-43.63
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN(CCF)N=C1	REAL250004871583	0	28	-1.0	-47.41	284.44	1.67	-45.74
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871584	0	25	-1.0	-49.11	251.07	2.48	-46.63
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=N1	REAL250004871585	0	30	-1.0	-47.74	290.76	2.37	-45.37
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871586	0	29	-1.0	-45.71	278.18	2.85	-42.86
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871587	0	34	-1.0	-49.23	302.63	1.33	-47.90
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(F)CCOC1	REAL250004871588	0	26	-1.0	-45.02	254.48	-0.12	-45.14
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(CCF)CC1	REAL250004871589	0	28	-1.0	-47.05	272.14	2.84	-44.21
CCC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=CN1C	REAL250004871590	0	32	-1.0	-56.58	298.54	3.66	-52.92
CC(C)(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CC1	REAL250004871591	0	31	-1.0	-47.92	278.27	3.01	-44.91
O=C(CN1C=C(Cl)C=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871592	0	25	-1.0	-48.23	271.59	1.50	-46.73
CC1(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCC1	REAL250004871593	0	34	-1.0	-45.58	292.00	3.59	-41.99
N#CCCCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871594	0	31	-1.0	-50.96	299.64	3.41	-47.55
CCOC1CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871595	0	32	-1.0	-46.77	296.27	1.79	-44.98
O=C(CC1CCC(=O)NC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871596	0	32	-1.0	-45.95	291.15	-0.20	-46.15
O=C(COCC1CCCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871597	0	35	-1.0	-49.06	314.24	3.52	-45.54
O=C(CC1CC2CCC1O2)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871598	0	33	-1.0	-47.01	292.07	1.75	-45.26
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(C2CCC2)CCC1	REAL250004871599	0	35	-1.0	-46.79	298.87	4.39	-42.40
CC1(C)CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871600	0	35	-1.0	-49.95	303.64	4.11	-45.84
CC1CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871601	0	32	-1.0	-49.68	288.52	3.77	-45.91
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=N1	REAL250004871602	0	26	-1.0	-52.38	264.45	0.57	-51.81
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004871603	0	30	-1.0	-51.56	272.67	1.01	-50.55
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871604	0	36	-1.0	-45.63	317.85	4.18	-41.45
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCCO1	REAL250004871605	0	32	-1.0	-46.89	281.95	1.48	-45.41
COCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCC1	REAL250004871606	0	35	-1.0	-50.56	308.44	2.49	-48.07
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004871607	0	31	-1.0	-56.98	279.13	3.75	-53.23
CC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CCC1	REAL250004871608	0	31	-1.0	-47.33	281.42	3.18	-44.15
CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=NC=C1C#N	REAL250004871609	0	28	-1.0	-46.09	288.02	1.97	-44.12
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871610	0	30	-1.0	-44.67	281.14	3.40	-41.27
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871611	0	34	-1.0	-49.94	299.99	2.57	-47.37
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871612	0	37	-1.0	-48.85	314.23	4.06	-44.79
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871613	0	28	-1.0	-57.50	274.24	1.28	-56.22
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004871614	0	32	-1.0	-49.18	302.23	4.91	-44.27
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN=CC(Cl)=C1	REAL250004871615	0	24	-1.0	-43.75	263.66	1.68	-42.07
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871616	0	39	-1.0	-46.24	328.26	5.12	-41.12
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871617	0	36	-1.0	-45.95	307.49	4.42	-41.53
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC(=O)CC1	REAL250004871618	0	33	-1.0	-43.16	292.35	2.50	-40.66
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)N(C)N=C1	REAL250004871619	0	28	-1.0	-45.81	269.24	1.77	-44.04
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871620	0	34	-1.0	-44.87	299.09	1.57	-43.30
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCC(F)CC1	REAL250004871621	0	31	-1.0	-44.35	282.84	3.19	-41.16
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871622	0	30	-1.0	-54.64	290.03	2.48	-52.16
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=C1C	REAL250004871623	0	30	-1.0	-55.33	286.42	2.23	-53.10
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871624	0	28	-1.0	-44.72	275.45	2.80	-41.92
C=CCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCC1	REAL250004871625	0	35	-1.0	-47.56	306.68	4.57	-42.99
COC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=NN1C	REAL250004871626	0	29	-1.0	-51.65	288.58	-0.01	-51.66
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004871627	0	24	-1.0	-41.82	253.77	1.71	-40.11
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2C=CC1C2	REAL250004871628	0	30	-1.0	-47.93	270.93	3.30	-44.63
CCCC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=CN1	REAL250004871629	0	32	-1.0	-55.30	299.42	2.80	-52.50
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871630	0	34	-1.0	-48.02	307.15	2.67	-45.35
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCC2CC2C1	REAL250004871631	0	32	-1.0	-47.03	283.57	3.77	-43.26
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871632	0	28	-1.0	-46.99	273.13	3.62	-43.37
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=C2NC=NC2=C1	REAL250004871633	0	28	-1.0	-57.98	277.56	2.60	-55.38
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1(F)F	REAL250004871634	0	25	-1.0	-46.61	255.42	2.21	-44.40
CN1CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1=O	REAL250004871635	0	32	-1.0	-43.38	293.07	1.08	-42.30
CC(CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)N1C=CC=N1	REAL250004871636	0	31	-1.0	-46.00	291.27	1.97	-44.03
O=C([N-]S(=O)(=O)C1(Cl)CC1)C(F)=C1CCC1	REAL250004871637	0	26	-1.0	-48.22	259.78	2.63	-45.59
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871638	0	34	-1.0	-46.03	286.14	3.43	-42.60
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCCC(F)C1	REAL250004871639	0	31	-1.0	-47.21	282.83	3.19	-44.02
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1(F)Cl	REAL250004871640	0	25	-1.0	-46.42	264.86	2.54	-43.88
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1F	REAL250004871641	0	25	-1.0	-51.94	249.21	2.12	-49.82
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871642	0	31	-1.0	-45.96	281.24	2.68	-43.28
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871643	0	28	-1.0	-47.23	282.08	-0.05	-47.28
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871644	0	35	-1.0	-47.75	305.93	4.17	-43.58
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2(CCC2)C1	REAL250004871645	0	32	-1.0	-47.76	289.88	3.70	-44.06
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871646	0	28	-1.0	-54.30	277.51	0.40	-53.90
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871647	0	28	-1.0	-57.65	277.10	1.49	-56.16
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871648	0	32	-1.0	-48.67	293.21	3.83	-44.84
COC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871649	0	26	-1.0	-45.98	254.91	0.58	-45.40
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCC(=O)C1	REAL250004871650	0	27	-1.0	-44.33	261.31	1.54	-42.79
COCC1(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871651	0	32	-1.0	-48.47	297.09	1.76	-46.71
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871652	0	28	-1.0	-55.55	276.35	1.31	-54.24
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(CF)CCC1	REAL250004871653	0	28	-1.0	-49.87	264.12	2.74	-47.13
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=N1	REAL250004871654	0	28	-1.0	-51.44	285.66	0.58	-50.86
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871655	0	37	-1.0	-48.42	324.22	4.51	-43.91
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CC(C2CC2)=C1	REAL250004871656	0	32	-1.0	-51.82	301.13	5.07	-46.75
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871657	0	26	-1.0	-48.04	267.34	1.33	-46.71
N#CCCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871658	0	28	-1.0	-46.79	278.14	2.63	-44.16
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(CF)CC1	REAL250004871659	0	25	-1.0	-44.12	249.23	2.12	-42.00
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871660	0	29	-1.0	-49.79	281.41	3.15	-46.64
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871661	0	34	-1.0	-47.25	297.29	3.72	-43.53
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=CN1	REAL250004871662	0	32	-1.0	-55.67	298.00	2.60	-53.07
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1C[C@H]1C1CCC1	REAL250004871663	0	32	-1.0	-48.81	294.52	4.09	-44.72
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004871664	0	33	-1.0	-47.87	287.63	3.83	-44.04
CC(CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)N1C=CN=C1	REAL250004871665	0	31	-1.0	-42.06	291.87	3.46	-38.60
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871666	0	31	-1.0	-55.99	297.88	2.17	-53.82
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@]12C[C@H]1COC2	REAL250004871667	0	27	-1.0	-45.90	261.05	0.60	-45.30
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871668	0	34	-1.0	-55.27	310.39	0.33	-54.94
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC1C1CCCC1	REAL250004871669	0	35	-1.0	-49.20	310.62	4.61	-44.59
CSCC1(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871670	0	32	-1.0	-47.04	306.41	3.66	-43.38
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871671	0	33	-1.0	-47.74	290.46	3.02	-44.72
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871672	0	33	-1.0	-48.03	290.41	2.26	-45.77
CC(=CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)(C)C	REAL250004871673	0	34	-1.0	-48.36	298.31	3.47	-44.89
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=N1	REAL250004871674	0	28	-1.0	-55.64	284.96	0.62	-55.02
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2(CC2(F)F)C1	REAL250004871675	0	29	-1.0	-47.82	286.96	3.42	-44.40
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2CC2C1	REAL250004871676	0	29	-1.0	-47.36	268.58	3.18	-44.18
CC(=CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CO1	REAL250004871677	0	29	-1.0	-47.64	283.83	2.88	-44.76
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=NN1C(F)F	REAL250004871678	0	25	-1.0	-42.02	263.63	1.38	-40.64
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCCC2CC21	REAL250004871679	0	32	-1.0	-48.55	282.98	3.69	-44.86
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=C(CF)C=C1	REAL250004871680	0	28	-1.0	-50.31	279.91	3.79	-46.52
COC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CCOC1	REAL250004871681	0	33	-1.0	-48.70	294.73	0.77	-47.93
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871682	0	28	-1.0	-46.95	279.46	3.04	-43.91
COCCCOCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871683	0	35	-1.0	-44.95	324.99	0.47	-44.48
CC1=C(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)OC=C1	REAL250004871684	0	28	-1.0	-49.03	275.63	2.32	-46.71
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN=C2CCCN12	REAL250004871685	0	29	-1.0	-53.64	279.72	2.36	-51.28
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871686	0	33	-1.0	-45.87	301.04	3.42	-42.45
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C(N)=N1	REAL250004871687	0	28	-1.0	-43.03	273.67	0.00	-43.03
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=C(C2CC2)C=C1	REAL250004871688	0	32	-1.0	-50.36	301.12	5.07	-45.29
COC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CCCC1	REAL250004871689	0	35	-1.0	-48.38	310.26	3.58	-44.80
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871690	0	31	-1.0	-46.78	293.31	2.95	-43.83
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871691	0	31	-1.0	-47.94	279.09	2.81	-45.13
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871692	0	32	-1.0	-50.97	284.67	2.71	-48.26
CC(CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CCCO1	REAL250004871693	0	35	-1.0	-47.41	304.31	2.16	-45.25
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN(C2CC2)N=N1	REAL250004871694	0	28	-1.0	-51.73	281.12	0.69	-51.04
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871695	0	28	-1.0	-44.32	274.91	2.85	-41.47
O=C(COCC(F)F)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871696	0	25	-1.0	-53.87	261.88	1.09	-52.78
CCCC=CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871697	0	28	-1.0	-47.93	270.47	2.72	-45.21
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871698	0	35	-1.0	-47.36	305.32	3.95	-43.41
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871699	0	35	-1.0	-47.15	315.66	2.41	-44.74
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=NC=CC=C1F	REAL250004871700	0	24	-1.0	-57.35	252.33	1.13	-56.22
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871701	0	25	-1.0	-50.62	253.53	1.52	-49.10
COCC(OC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871702	0	29	-1.0	-46.59	281.25	-0.19	-46.78
CC(CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CO1	REAL250004871703	0	31	-1.0	-45.43	293.13	3.01	-42.42
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871704	0	34	-1.0	-48.46	311.93	3.09	-45.37
COC1CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871705	0	29	-1.0	-46.80	274.38	0.84	-45.96
CCOC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CC1	REAL250004871706	0	32	-1.0	-48.72	298.43	3.23	-45.49
O=C(C=CC1=CC=CS1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871707	0	26	-1.0	-49.08	274.49	3.13	-45.95
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN(C2CC2)N=C1	REAL250004871708	0	29	-1.0	-49.86	285.97	2.19	-47.67
O=C(CC1=CSC=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871709	0	24	-1.0	-50.85	257.82	0.71	-50.14
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1COC(=O)N1	REAL250004871710	0	24	-1.0	-45.03	246.73	-2.85	-47.88
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCCC2(CC2)C1	REAL250004871711	0	35	-1.0	-47.98	307.86	4.42	-43.56
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871712	0	31	-1.0	-45.90	292.08	2.65	-43.25
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871713	0	28	-1.0	-46.60	276.23	3.12	-43.48
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871713	1	29	0.0	-42.44	278.59	3.60	-38.84
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871714	0	25	-1.0	-43.97	265.90	1.61	-42.36
CCOC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250004871715	0	32	-1.0	-47.40	290.59	1.80	-45.60
CCCCC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)C	REAL250004871716	0	39	-1.0	-45.99	327.98	5.21	-40.78
COC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CCC1	REAL250004871717	0	32	-1.0	-48.56	293.34	2.76	-45.80
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004871718	0	27	-1.0	-46.73	260.68	0.66	-46.07
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004871719	0	29	-1.0	-47.53	268.57	3.18	-44.35
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCC2(CC2)CC1	REAL250004871720	0	35	-1.0	-47.25	307.84	4.41	-42.84
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871721	0	25	-1.0	-55.88	270.90	1.13	-54.75
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2(CC2)C1	REAL250004871722	0	29	-1.0	-47.15	273.39	3.24	-43.91
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=N1	REAL250004871723	0	30	-1.0	-52.30	292.49	0.83	-51.47
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871724	0	28	-1.0	-49.99	276.28	1.46	-48.53
CCC(CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)(C)C	REAL250004871725	0	39	-1.0	-47.43	312.35	3.72	-43.71
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=C(C(F)F)O1	REAL250004871726	0	25	-1.0	-48.80	268.96	1.95	-46.85
CCOC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)C	REAL250004871727	0	34	-1.0	-48.85	308.37	2.90	-45.95
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)C	REAL250004871728	0	34	-1.0	-44.51	306.85	1.20	-43.31
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871729	0	31	-1.0	-44.79	282.86	-0.19	-44.98
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871730	0	24	-1.0	-44.27	248.39	0.89	-43.38
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871731	0	27	-1.0	-44.74	269.90	1.64	-43.10
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004871732	0	29	-1.0	-47.48	286.67	3.17	-44.31
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871733	0	30	-1.0	-64.06	288.32	-1.30	-65.36
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871734	0	31	-1.0	-44.45	286.90	-0.30	-44.75
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@H]1CCC(=O)O1	REAL250004871735	0	25	-1.0	-51.05	252.79	1.80	-49.25
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871736	0	27	-1.0	-45.30	266.46	-0.19	-45.49
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=NC=C2C=CC=CN21	REAL250004871737	0	28	-1.0	-59.04	277.60	3.29	-55.75
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871738	0	30	-1.0	-45.27	289.77	2.21	-43.06
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)S1	REAL250004871739	0	28	-1.0	-49.67	281.82	3.32	-46.35
O=C([N-]S(=O)(=O)C1(Cl)CC1)C12CC1CCCC2	REAL250004871740	0	32	-1.0	-49.98	283.73	3.67	-46.31
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(C(F)F)CCC1	REAL250004871741	0	28	-1.0	-51.72	270.26	2.86	-48.86
CC1OC(C)C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1C	REAL250004871742	0	35	-1.0	-48.83	303.61	2.59	-46.24
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@]12CCC[C@H]1OCC2	REAL250004871743	0	33	-1.0	-47.73	290.53	1.66	-46.07
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871744	0	31	-1.0	-50.42	282.59	1.90	-48.52
CSC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CO1	REAL250004871745	0	26	-1.0	-49.67	279.13	2.08	-47.59
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=COC(C(F)F)=C1	REAL250004871746	0	25	-1.0	-48.66	269.25	1.95	-46.71
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC(C2CC2)C1	REAL250004871747	0	32	-1.0	-48.72	293.25	4.01	-44.71
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871748	0	32	-1.0	-61.45	296.61	1.37	-60.08
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(F)CCOCC1	REAL250004871749	0	29	-1.0	-45.40	272.52	0.69	-44.71
CC1C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1C1CC1	REAL250004871750	0	32	-1.0	-48.15	290.95	4.53	-43.62
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCCC12CC2	REAL250004871751	0	32	-1.0	-49.06	287.97	3.62	-45.44
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC2CCC1C2	REAL250004871752	0	35	-1.0	-50.17	295.42	3.75	-46.42
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871753	0	31	-1.0	-44.61	286.02	2.30	-42.31
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CN=N1	REAL250004871754	0	23	-1.0	-52.06	242.81	-0.04	-52.10
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871755	0	28	-1.0	-59.85	275.28	1.47	-58.38
CC1CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C(C)O1	REAL250004871756	0	32	-1.0	-49.24	288.04	1.19	-48.05
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2CC1C1CC12	REAL250004871757	0	33	-1.0	-47.60	277.68	3.45	-44.15
CCN1C=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C(C)=N1	REAL250004871758	0	31	-1.0	-50.46	295.98	2.09	-48.37
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=N1	REAL250004871759	0	28	-1.0	-44.08	290.13	2.06	-42.02
CC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)C(C)(C)C	REAL250004871760	0	39	-1.0	-46.95	308.67	3.67	-43.28
COCC=CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871761	0	26	-1.0	-49.04	261.24	0.22	-48.82
CCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCNC1=O	REAL250004871762	0	32	-1.0	-48.09	285.21	-0.05	-48.14
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871763	0	27	-1.0	-52.99	272.92	1.76	-51.23
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871764	0	27	-1.0	-41.99	269.54	1.74	-40.25
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CO1	REAL250004871765	0	23	-1.0	-43.20	255.48	1.39	-41.81
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN(C(F)F)N=C1	REAL250004871766	0	25	-1.0	-47.14	269.68	0.84	-46.30
CCOCCCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871767	0	37	-1.0	-47.61	334.31	2.93	-44.68
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871768	0	24	-1.0	-52.77	247.65	0.76	-52.01
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871769	0	32	-1.0	-48.08	291.95	4.09	-43.99
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1C	REAL250004871770	0	31	-1.0	-50.30	293.68	1.97	-48.33
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN=C2C=CNC2=C1	REAL250004871771	0	28	-1.0	-52.77	277.91	1.09	-51.68
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004871772	0	33	-1.0	-52.54	289.97	2.55	-49.99
CN1N=NC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871773	0	23	-1.0	-51.12	245.60	-1.45	-52.57
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN=C(C2CC2)O1	REAL250004871774	0	28	-1.0	-49.86	282.30	0.41	-49.45
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871775	0	27	-1.0	-48.98	271.72	-0.85	-49.83
CN1CCC(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1=O	REAL250004871776	0	32	-1.0	-61.44	295.30	2.32	-59.12
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871777	0	37	-1.0	-48.15	311.11	4.65	-43.50
O=C(CC1=CC=C(F)C=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871778	0	27	-1.0	-49.42	274.17	2.00	-47.42
CC1=COC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871779	0	25	-1.0	-50.76	256.24	1.56	-49.20
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CN2N=CC=C12	REAL250004871780	0	28	-1.0	-51.57	276.34	3.01	-48.56
O=C(CC1CCNC1=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871781	0	29	-1.0	-60.07	273.30	0.04	-60.03
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871782	0	28	-1.0	-47.77	271.66	-1.63	-49.40
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)NC=N1	REAL250004871783	0	25	-1.0	-47.97	251.05	0.88	-47.09
CN1C=NC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CC1=O	REAL250004871784	0	27	-1.0	-56.87	273.41	1.34	-55.53
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004871785	0	34	-1.0	-50.25	305.90	-0.04	-50.29
CCCC(CC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871786	0	33	-1.0	-45.86	289.53	3.83	-42.03
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1C2(CC2)C12CC2	REAL250004871787	0	30	-1.0	-50.12	289.74	4.31	-45.81
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCC=CCC1	REAL250004871788	0	32	-1.0	-46.76	282.62	3.58	-43.18
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1C	REAL250004871789	0	32	-1.0	-55.79	297.95	3.80	-51.99
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC(F)(F)C1	REAL250004871790	0	28	-1.0	-48.61	270.89	2.55	-46.06
CC(C)OC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250004871791	0	35	-1.0	-46.81	308.44	2.76	-44.05
C[C@@]1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC(=O)N1	REAL250004871792	0	29	-1.0	-45.37	275.43	-0.92	-46.29
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871793	0	31	-1.0	-56.11	290.84	2.43	-53.68
O=C(C=CC1=CSC=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871794	0	26	-1.0	-49.10	274.34	3.02	-46.08
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871795	0	32	-1.0	-46.78	298.80	4.36	-42.42
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871796	0	31	-1.0	-43.84	276.15	2.76	-41.08
O=C(COC1CC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871797	0	26	-1.0	-49.39	259.25	1.57	-47.82
CC1COC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871798	0	29	-1.0	-50.66	270.92	1.67	-48.99
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1CCO[C@H]1C1CC1	REAL250004871799	0	33	-1.0	-45.76	299.09	2.33	-43.43
CC1(C)COC(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871800	0	35	-1.0	-51.03	310.79	2.45	-48.58
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871801	0	32	-1.0	-47.54	289.39	1.08	-46.46
C=C1CCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871802	0	32	-1.0	-46.69	288.83	3.55	-43.14
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCC=CCCC1	REAL250004871803	0	35	-1.0	-46.77	294.90	3.94	-42.83
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=NN1C1CC1	REAL250004871804	0	29	-1.0	-47.33	281.89	2.76	-44.57
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871805	0	27	-1.0	-42.86	269.74	1.75	-41.11
CC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CCCO1	REAL250004871806	0	32	-1.0	-52.23	286.11	2.29	-49.94
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(C2CC2)CCC1	REAL250004871807	0	32	-1.0	-48.58	283.70	4.04	-44.54
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(C2CC2)CC1	REAL250004871808	0	29	-1.0	-47.86	268.97	3.50	-44.36
COC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCSC1	REAL250004871809	0	30	-1.0	-46.21	285.34	0.99	-45.22
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871810	0	28	-1.0	-53.37	280.05	2.01	-51.36
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871811	0	33	-1.0	-47.68	299.84	1.88	-45.80
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871812	0	32	-1.0	-57.86	294.74	-0.90	-58.76
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871813	0	32	-1.0	-47.86	286.59	3.51	-44.35
C#CCSCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871814	0	24	-1.0	-48.46	264.60	2.41	-46.05
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=NC=CC=N1	REAL250004871815	0	23	-1.0	-57.01	243.40	0.27	-56.74
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1C2CCC(=O)C21	REAL250004871816	0	28	-1.0	-45.74	262.64	2.11	-43.63
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871817	0	29	-1.0	-56.85	288.30	-0.97	-57.82
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871818	0	32	-1.0	-52.42	293.72	2.11	-50.31
CN1C=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)N(C)C1=O	REAL250004871819	0	29	-1.0	-47.36	283.57	1.60	-45.76
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871820	0	24	-1.0	-45.06	249.29	0.95	-44.11
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871821	0	26	-1.0	-44.01	265.24	0.71	-43.30
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@]12C[C@H]1CCC2	REAL250004871822	0	29	-1.0	-50.10	270.18	3.14	-46.96
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871823	0	29	-1.0	-58.02	288.78	3.50	-54.52
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871824	0	32	-1.0	-46.81	286.26	3.70	-43.11
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC[C@@H]2C[C@@H]2CC1	REAL250004871825	0	35	-1.0	-47.16	299.63	4.36	-42.80
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871826	0	29	-1.0	-46.47	288.74	3.96	-42.51
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=CCC1	REAL250004871827	0	29	-1.0	-47.13	269.65	2.87	-44.26
CCCCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871828	0	34	-1.0	-49.15	308.32	4.21	-44.94
CC1=CC(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)=NO1	REAL250004871829	0	27	-1.0	-53.51	270.48	1.74	-51.77
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871830	0	39	-1.0	-49.13	311.47	3.65	-45.48
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871831	0	27	-1.0	-47.18	271.23	1.73	-45.45
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871832	0	31	-1.0	-44.78	284.18	3.08	-41.70
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC2=CC=CN2C=N1	REAL250004871833	0	28	-1.0	-56.38	279.81	4.30	-52.08
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871834	0	31	-1.0	-46.42	302.32	2.96	-43.46
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2(Cl)CC2)=NO1	REAL250004871835	0	30	-1.0	-48.75	292.62	2.46	-46.29
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871836	0	36	-1.0	-45.32	301.21	0.95	-44.37
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871836	1	37	0.0	-36.57	302.12	3.22	-33.35
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871836	1	37	0.0	-36.87	301.24	3.20	-33.67
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871837	0	32	-1.0	-44.58	291.49	1.44	-43.14
COC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=NC=N1	REAL250004871838	0	27	-1.0	-47.54	275.09	-0.69	-48.23
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871839	0	27	-1.0	-50.40	274.94	-2.45	-52.85
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1CSCC(=O)N1	REAL250004871840	0	27	-1.0	-42.66	274.11	-0.79	-43.45
CC(C)(CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(F)F	REAL250004871841	0	30	-1.0	-42.73	277.47	2.53	-40.20
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871842	0	29	-1.0	-46.93	273.84	0.54	-46.39
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=C(F)O1	REAL250004871843	0	22	-1.0	-44.72	240.79	0.99	-43.73
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCCCC1F	REAL250004871844	0	31	-1.0	-50.01	280.08	3.12	-46.89
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871845	0	37	-1.0	-48.53	309.13	3.79	-44.74
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C(C)=C1	REAL250004871846	0	30	-1.0	-53.20	285.26	2.32	-50.88
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC=CC1	REAL250004871847	0	29	-1.0	-47.07	269.45	2.85	-44.22
CC(C)C1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)COC1	REAL250004871848	0	32	-1.0	-46.54	284.44	1.00	-45.54
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C1C	REAL250004871849	0	30	-1.0	-54.95	286.50	2.26	-52.69
O=C(CC1CCCOCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871850	0	35	-1.0	-45.48	297.21	1.82	-43.66
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=N1	REAL250004871851	0	29	-1.0	-49.41	290.66	2.08	-47.33
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871852	0	37	-1.0	-48.25	310.67	4.02	-44.23
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)COC1	REAL250004871853	0	35	-1.0	-48.78	304.51	1.69	-47.09
CN1C=C(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=N1	REAL250004871854	0	27	-1.0	-58.29	270.34	0.10	-58.19
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871855	0	30	-1.0	-44.88	292.64	2.52	-42.36
CC1(C)C(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1(C)C	REAL250004871856	0	37	-1.0	-48.17	317.32	4.19	-43.98
CC(C)CC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)C	REAL250004871857	0	39	-1.0	-46.27	321.91	4.68	-41.59
C[C@@H](C(=O)[N-]S(=O)(=O)C1(Cl)CC1)N1C=NN=N1	REAL250004871858	0	26	-1.0	-45.95	262.74	0.52	-45.43
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871859	0	28	-1.0	-47.39	273.91	-1.12	-48.51
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250004871860	0	32	-1.0	-44.43	290.45	3.37	-41.06
CC1(OCC(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCC1	REAL250004871861	0	35	-1.0	-50.31	307.90	3.23	-47.08
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=C1F	REAL250004871862	0	27	-1.0	-51.74	274.54	1.64	-50.10
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004871863	0	30	-1.0	-48.03	276.33	1.40	-46.63
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871864	0	34	-1.0	-46.29	307.44	4.04	-42.25
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCO1	REAL250004871865	0	35	-1.0	-47.53	302.27	1.85	-45.68
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1CCC[C@H]1C1CC1	REAL250004871866	0	35	-1.0	-49.10	306.02	4.47	-44.63
COC1CCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871867	0	32	-1.0	-52.27	289.56	1.72	-50.55
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2CCCC21	REAL250004871868	0	32	-1.0	-47.44	278.80	3.54	-43.90
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871869	0	31	-1.0	-52.18	295.84	2.50	-49.68
CCC1=NC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CS1	REAL250004871870	0	27	-1.0	-53.28	281.06	1.25	-52.03
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCC2CC2CC1	REAL250004871871	0	35	-1.0	-47.07	299.88	4.36	-42.71
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871872	0	35	-1.0	-45.93	300.27	4.21	-41.72
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CCCOCC1	REAL250004871873	0	30	-1.0	-48.63	274.83	1.47	-47.16
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871874	0	35	-1.0	-50.33	303.60	4.12	-46.21
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871875	0	28	-1.0	-49.09	279.12	2.30	-46.79
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=C(C2CC2)O1	REAL250004871876	0	29	-1.0	-51.70	287.76	3.29	-48.41
CC1(CCC(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871877	0	31	-1.0	-46.24	283.75	3.25	-42.99
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCC1F	REAL250004871878	0	25	-1.0	-51.01	245.50	1.93	-49.08
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004871879	0	33	-1.0	-50.62	289.64	4.18	-46.44
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871880	0	35	-1.0	-46.46	297.15	4.11	-42.35
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871881	0	28	-1.0	-67.43	276.79	2.47	-64.96
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871882	0	29	-1.0	-49.59	284.24	4.07	-45.52
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004871883	0	35	-1.0	-47.70	294.94	4.10	-43.60
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871884	0	27	-1.0	-46.42	271.13	1.54	-44.88
COC1(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004871885	0	29	-1.0	-47.95	274.44	0.84	-47.11
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871886	0	35	-1.0	-46.94	301.86	4.39	-42.55
CC1=NSC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871887	0	24	-1.0	-45.13	259.67	1.10	-44.03
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=C2C=CC=CN2C=N1	REAL250004871888	0	28	-1.0	-64.64	278.46	4.08	-60.56
CCOCCOCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871889	0	35	-1.0	-46.43	325.30	0.83	-45.60
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1C[C@H]1CF	REAL250004871890	0	25	-1.0	-50.11	252.84	2.16	-47.95
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1C[C@H]1C1CCCO1	REAL250004871891	0	33	-1.0	-52.06	302.88	2.31	-49.75
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871892	0	27	-1.0	-41.85	259.72	1.85	-40.00
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCNC(=O)C1	REAL250004871893	0	32	-1.0	-51.48	289.82	-0.56	-52.04
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871894	0	28	-1.0	-46.31	286.17	3.33	-42.98
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC=CCO1	REAL250004871895	0	27	-1.0	-49.89	260.38	1.70	-48.19
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871896	0	28	-1.0	-48.67	268.81	2.72	-45.95
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2(CC2(F)F)C1	REAL250004871897	0	29	-1.0	-47.82	286.96	3.42	-44.40
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=CC=C1C1CC1	REAL250004871898	0	32	-1.0	-51.62	295.74	4.96	-46.66
O=C(C=CC1=NC=CS1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871899	0	25	-1.0	-48.28	271.87	1.41	-46.87
COC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=CS1	REAL250004871900	0	26	-1.0	-56.20	272.99	2.20	-54.00
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1C(F)(F)C12CCC2	REAL250004871901	0	29	-1.0	-46.72	283.04	3.40	-43.32
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871902	0	31	-1.0	-46.00	291.71	3.33	-42.67
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871903	0	31	-1.0	-47.85	292.09	0.82	-47.03
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871904	0	26	-1.0	-47.39	264.89	1.74	-45.65
O=C(COCC(F)(F)F)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871905	0	25	-1.0	-48.43	268.44	1.23	-47.20
CC(C)(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CCCO1	REAL250004871906	0	35	-1.0	-49.51	303.29	2.85	-46.66
C=C(C)CCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871907	0	28	-1.0	-45.65	270.22	2.55	-43.10
CCC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)C	REAL250004871908	0	33	-1.0	-44.84	284.72	3.69	-41.15
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=COC2=C1COC2	REAL250004871909	0	27	-1.0	-49.89	270.76	0.32	-49.57
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871910	0	32	-1.0	-50.25	299.50	4.84	-45.41
N#CC1=CN(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=C1	REAL250004871911	0	26	-1.0	-48.29	275.78	1.43	-46.86
CC(=CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)C	REAL250004871912	0	31	-1.0	-47.98	281.87	3.06	-44.92
O=C(CCC1=CON=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871913	0	27	-1.0	-44.58	270.69	1.75	-42.83
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1C2CCOCC21	REAL250004871914	0	30	-1.0	-50.27	269.08	1.74	-48.53
CCC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C(C)O1	REAL250004871915	0	31	-1.0	-50.58	296.06	3.24	-47.34
CCC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C(C)O1	REAL250004871916	0	31	-1.0	-49.75	296.06	3.24	-46.51
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871917	0	29	-1.0	-44.15	273.39	0.66	-43.49
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871918	0	39	-1.0	-46.00	326.74	4.30	-41.70
CCC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)OC=N1	REAL250004871919	0	27	-1.0	-48.24	268.52	-1.12	-49.36
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=CS1	REAL250004871920	0	24	-1.0	-52.29	254.68	0.53	-51.76
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871921	0	34	-1.0	-48.29	296.69	3.27	-45.02
CSC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)C	REAL250004871922	0	31	-1.0	-45.47	295.30	2.81	-42.66
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC(F)C1	REAL250004871923	0	25	-1.0	-44.70	247.60	1.94	-42.76
CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CC(C)=N1	REAL250004871924	0	30	-1.0	-47.91	290.31	2.41	-45.50
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871925	0	31	-1.0	-47.86	276.12	2.75	-45.11
COCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCO1	REAL250004871926	0	33	-1.0	-52.51	301.95	0.22	-52.29
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871927	0	29	-1.0	-55.73	279.06	2.18	-53.55
C#CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCC1	REAL250004871928	0	30	-1.0	-48.88	282.50	3.36	-45.52
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC(C#N)C1	REAL250004871929	0	29	-1.0	-49.98	280.11	2.73	-47.25
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(N2C=CN=N2)CC1	REAL250004871930	0	28	-1.0	-43.50	276.93	1.14	-42.36
O=C([N-]S(=O)(=O)C1(Cl)CC1)C12CCC(CC1)CC2	REAL250004871931	0	35	-1.0	-49.62	296.92	3.90	-45.72
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004871932	0	33	-1.0	-47.69	284.34	1.57	-46.12
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871933	0	34	-1.0	-47.02	304.08	1.61	-45.41
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871934	0	28	-1.0	-47.52	274.58	1.06	-46.46
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=NN1CCF	REAL250004871935	0	28	-1.0	-43.64	279.26	2.10	-41.54
CCC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=CS1	REAL250004871936	0	27	-1.0	-52.84	276.16	1.30	-51.54
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCO1	REAL250004871937	0	27	-1.0	-47.89	258.96	1.21	-46.68
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871938	0	31	-1.0	-57.38	298.60	2.25	-55.13
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871939	0	27	-1.0	-41.03	268.95	2.22	-38.81
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871940	0	29	-1.0	-51.10	276.95	3.79	-47.31
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004871941	0	29	-1.0	-41.77	279.23	3.28	-38.49
NC(=O)CCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871942	0	25	-1.0	-47.01	251.97	-2.61	-49.62
O=C(CN1CCNC(=O)C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871943	0	31	-1.0	-53.01	286.48	-3.09	-56.10
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871944	0	29	-1.0	-47.37	272.32	-0.77	-48.14
N#CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC12CCC2	REAL250004871945	0	30	-1.0	-44.89	291.93	3.51	-41.38
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2(C1)CCOC2	REAL250004871946	0	33	-1.0	-46.89	296.23	1.67	-45.22
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871947	0	37	-1.0	-47.96	315.30	4.13	-43.83
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871948	0	23	-1.0	-47.12	244.62	-0.27	-47.39
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)C3(Cl)CC3)C[C@@H]21	REAL250004871949	0	35	-1.0	-48.52	302.52	4.14	-44.38
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871950	0	31	-1.0	-46.13	287.98	3.33	-42.80
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871951	0	28	-1.0	-53.56	274.56	1.57	-51.99
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871952	0	30	-1.0	-47.93	292.80	2.30	-45.63
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=NN(CCF)C=C1	REAL250004871953	0	28	-1.0	-54.88	283.69	1.63	-53.25
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC(=O)C1	REAL250004871954	0	30	-1.0	-43.12	279.42	2.03	-41.09
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)S1	REAL250004871955	0	27	-1.0	-46.79	281.02	1.52	-45.27
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871956	0	36	-1.0	-46.20	306.35	3.83	-42.37
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1C(F)(F)C12CC2	REAL250004871957	0	26	-1.0	-47.34	270.26	2.96	-44.38
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871958	0	30	-1.0	-42.48	298.56	-0.84	-43.32
COCC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)OC=C1	REAL250004871959	0	29	-1.0	-49.24	286.60	0.67	-48.57
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004871960	0	28	-1.0	-48.20	276.47	0.44	-47.76
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871961	0	27	-1.0	-46.97	265.72	-2.09	-49.06
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871962	0	31	-1.0	-49.12	297.02	1.62	-47.50
O=C(COC1CCCOC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871963	0	33	-1.0	-48.36	301.84	1.06	-47.30
CN1N=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C1F	REAL250004871964	0	25	-1.0	-49.45	262.25	0.58	-48.87
CC1(C)C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1(F)F	REAL250004871965	0	28	-1.0	-45.27	271.36	2.59	-42.68
O=C([N-]S(=O)(=O)C1(Cl)CC1)C(F)CC1CC1	REAL250004871966	0	28	-1.0	-45.42	274.18	2.93	-42.49
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=NC=C(Cl)C=N1	REAL250004871967	0	23	-1.0	-50.39	260.20	0.75	-49.64
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1COC(=O)N1	REAL250004871968	0	24	-1.0	-45.02	246.69	-2.84	-47.86
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@H]1COC(=O)N1	REAL250004871969	0	24	-1.0	-45.14	246.73	-2.85	-47.99
CCC(CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CC1	REAL250004871970	0	34	-1.0	-46.53	302.77	4.02	-42.51
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871971	0	29	-1.0	-49.46	275.65	3.47	-45.99
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2(CC(=O)N2)C1	REAL250004871972	0	30	-1.0	-52.10	283.73	-1.28	-53.38
O=C(CCOC1CC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871973	0	29	-1.0	-44.20	280.19	1.38	-42.82
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871974	0	29	-1.0	-48.02	282.88	-0.36	-48.38
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871975	0	27	-1.0	-48.54	276.60	2.36	-46.18
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871976	0	27	-1.0	-44.54	272.35	-1.27	-45.81
O=C([N-]S(=O)(=O)C1(Cl)CC1)C(F)CC1CCCC1	REAL250004871977	0	34	-1.0	-45.82	304.25	3.91	-41.91
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2(C1)CCCO2	REAL250004871978	0	33	-1.0	-45.25	292.92	1.72	-43.53
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@H]1CCC2=CC=CC=C21	REAL250004871979	0	32	-1.0	-48.22	296.71	4.59	-43.63
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC(F)C1	REAL250004871980	0	28	-1.0	-48.40	266.22	2.48	-45.92
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871981	0	34	-1.0	-48.61	296.84	3.65	-44.96
CCC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C(C)=CO1	REAL250004871982	0	31	-1.0	-52.90	299.69	3.08	-49.82
O=C([N-]S(=O)(=O)C1(Cl)CC1)C12CCCC1CCC2	REAL250004871983	0	35	-1.0	-49.72	298.41	3.96	-45.76
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871984	0	37	-1.0	-43.92	315.38	1.91	-42.01
CCSC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871985	0	28	-1.0	-48.25	277.28	2.46	-45.79
O=C(CC1COCCO1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871986	0	30	-1.0	-49.99	279.30	0.45	-49.54
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004871987	0	34	-1.0	-47.75	298.48	3.57	-44.18
CC(CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(F)F	REAL250004871988	0	27	-1.0	-44.61	263.93	2.12	-42.49
CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C(C)C=N1	REAL250004871989	0	30	-1.0	-46.40	284.88	2.40	-44.00
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871990	0	35	-1.0	-52.18	304.49	2.47	-49.71
CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=NC(C)=N1	REAL250004871991	0	29	-1.0	-49.43	286.28	1.42	-48.01
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=NS1	REAL250004871992	0	24	-1.0	-43.30	255.07	1.34	-41.96
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871993	0	27	-1.0	-49.84	276.47	0.71	-49.13
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN=C(F)C(F)=C1	REAL250004871994	0	24	-1.0	-38.73	259.62	1.16	-37.57
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871995	0	28	-1.0	-48.52	281.73	1.10	-47.42
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871996	0	31	-1.0	-57.18	299.31	2.49	-54.69
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1CCC2=CC=CC=C21	REAL250004871997	0	32	-1.0	-49.26	294.01	4.86	-44.40
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004871998	0	26	-1.0	-64.54	276.51	1.23	-63.31
O=C(CC1C[C@@H]2COC[C@H]12)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004871999	0	33	-1.0	-48.66	295.87	1.89	-46.77
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004872000	0	27	-1.0	-60.30	272.09	2.10	-58.20
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872001	0	26	-1.0	-45.35	272.04	1.70	-43.65
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872002	0	30	-1.0	-45.22	280.97	2.66	-42.56
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872003	0	25	-1.0	-44.18	265.62	2.42	-41.76
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872004	0	34	-1.0	-47.08	300.94	3.91	-43.17
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872005	0	34	-1.0	-46.09	305.53	4.19	-41.90
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004872006	0	34	0.0	-50.96	295.43	2.87	-48.09
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004872006	1	34	0.0	-39.63	289.18	3.05	-36.58
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872007	0	31	-1.0	-42.70	293.02	3.34	-39.36
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872008	0	34	-1.0	-44.17	296.64	3.46	-40.71
CCC(CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)OC	REAL250004872009	0	31	-1.0	-47.30	282.89	1.76	-45.54
CCC(CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CCC1	REAL250004872010	0	37	-1.0	-46.60	314.20	4.39	-42.21
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2CCC(C2)C1	REAL250004872011	0	35	-1.0	-48.27	293.90	3.88	-44.39
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872012	0	30	-1.0	-41.73	280.56	1.92	-39.81
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872013	0	31	-1.0	-48.46	286.66	3.34	-45.12
CCCC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)OC=N1	REAL250004872014	0	30	-1.0	-48.50	290.02	-0.34	-48.84
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=N1	REAL250004872015	0	30	-1.0	-53.97	285.41	2.29	-51.68
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=C2C=CNC2=CN=C1	REAL250004872016	0	28	-1.0	-57.24	275.71	1.16	-56.08
CC12CC(C(=O)[N-]S(=O)(=O)C3(Cl)CC3)(C1)CO2	REAL250004872017	0	30	-1.0	-46.13	280.52	0.98	-45.15
O=C([N-]S(=O)(=O)C1(Cl)CC1)C12CC(CO1)CCC2	REAL250004872018	0	33	-1.0	-50.93	286.57	1.68	-49.25
O=C([N-]S(=O)(=O)C1(Cl)CC1)C12CC(C1)CO2	REAL250004872019	0	27	-1.0	-50.71	258.44	0.51	-50.20
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1CC=CCC1	REAL250004872020	0	29	-1.0	-46.92	268.31	3.00	-43.92
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872021	0	27	-1.0	-46.26	264.94	1.71	-44.55
C#CCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCC1	REAL250004872022	0	33	-1.0	-49.05	299.94	4.56	-44.49
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(N2C=NC=N2)CC1	REAL250004872023	0	28	-1.0	-42.60	273.16	3.76	-38.84
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872024	0	28	-1.0	-49.34	280.49	3.20	-46.14
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004872025	0	34	-1.0	-48.48	302.18	3.78	-44.70
CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=NNC1=O	REAL250004872026	0	27	-1.0	-42.99	272.44	-0.99	-43.98
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872027	0	26	-1.0	-45.05	263.95	1.55	-43.50
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872028	0	28	-1.0	-39.65	271.76	1.96	-37.69
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872029	0	29	-1.0	-49.59	284.24	4.07	-45.52
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1C	REAL250004872030	0	31	-1.0	-46.20	293.29	2.85	-43.35
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872031	0	28	-1.0	-41.16	284.12	2.07	-39.09
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC2=CC=CC=C2C1	REAL250004872032	0	30	-1.0	-50.33	291.23	4.64	-45.69
CC12CC(C(=O)[N-]S(=O)(=O)C3(Cl)CC3)(C1)OC2	REAL250004872033	0	30	-1.0	-50.55	280.28	1.03	-49.52
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(C2CC2)CCCO1	REAL250004872034	0	33	-1.0	-50.34	297.56	2.41	-47.93
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004872035	0	28	-1.0	-44.42	268.46	2.53	-41.89
CCSCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872036	0	25	-1.0	-47.09	258.82	1.89	-45.20
CN1C=NC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1=O	REAL250004872037	0	27	-1.0	-62.43	270.09	1.80	-60.63
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872038	0	37	-1.0	-45.28	320.91	4.96	-40.32
CC1CCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004872039	0	29	-1.0	-51.11	271.65	1.83	-49.28
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C2	REAL250004872040	0	33	-1.0	-46.28	298.36	1.61	-44.67
O=C([N-]S(=O)(=O)C1(Cl)CC1)C12COC(C=CC1)C2	REAL250004872041	0	31	-1.0	-46.05	281.21	1.40	-44.65
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004872042	0	27	-1.0	-52.03	279.19	4.16	-47.87
O=C([N-]S(=O)(=O)C1(Cl)CC1)C12COC(C1)CCC2	REAL250004872043	0	33	-1.0	-46.63	285.60	1.50	-45.13
O=C([N-]S(=O)(=O)C1(Cl)CC1)C12CCC(CO1)C2	REAL250004872044	0	30	-1.0	-51.17	274.65	1.09	-50.08
CC12CCC(C(=O)[N-]S(=O)(=O)C3(Cl)CC3)(CO1)C2	REAL250004872045	0	33	-1.0	-46.79	295.93	1.60	-45.19
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2(CC2F)C1	REAL250004872046	0	29	-1.0	-47.79	280.17	3.33	-44.46
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872047	0	29	-1.0	-44.53	280.18	2.71	-41.82
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872049	0	32	-1.0	-46.80	286.22	3.70	-43.10
COCCOCC=CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872050	0	33	-1.0	-52.04	316.72	0.45	-51.59
CC1=CCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004872051	0	32	-1.0	-47.08	288.85	3.62	-43.46
CC[C@H](CC(=O)[N-]S(=O)(=O)C1(Cl)CC1)C(C)C	REAL250004872052	0	36	-1.0	-46.27	302.50	3.52	-42.75
CC1=C(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)SC=C1	REAL250004872053	0	28	-1.0	-46.70	282.94	3.21	-43.49
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872054	0	29	-1.0	-47.66	267.89	3.25	-44.41
CCC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)N1C=NC=N1	REAL250004872055	0	30	-1.0	-40.89	281.59	3.66	-37.23
C#CCC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCOC1	REAL250004872056	0	31	-1.0	-46.35	290.00	1.92	-44.43
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872057	0	30	-1.0	-50.28	284.46	1.43	-48.85
CCC=CC=CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872058	0	29	-1.0	-48.80	284.15	3.37	-45.43
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN2N=CC=C2C=C1	REAL250004872059	0	28	-1.0	-48.49	279.07	2.75	-45.74
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872060	0	32	-1.0	-46.64	292.98	1.82	-44.82
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872061	0	29	-1.0	-46.60	270.34	3.08	-43.52
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCOC(=O)CC1	REAL250004872062	0	31	-1.0	-48.56	284.70	2.29	-46.27
O=C(CCCCCF)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872063	0	30	-1.0	-46.85	285.38	3.03	-43.82
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1C	REAL250004872064	0	30	-1.0	-52.78	288.76	0.48	-52.30
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC(=O)CO1	REAL250004872065	0	25	-1.0	-46.03	253.41	0.09	-45.94
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872066	0	26	-1.0	-47.77	265.17	-0.02	-47.79
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872067	0	27	-1.0	-47.53	268.69	-0.14	-47.67
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@]12C[C@H]1[C@H](F)C2	REAL250004872068	0	26	-1.0	-50.68	259.85	2.65	-48.03
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=NC=C(F)C=N1	REAL250004872069	0	23	-1.0	-50.06	249.83	0.33	-49.73
CC1(C)COCCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872070	0	35	-1.0	-45.16	295.13	1.63	-43.53
CC1=NN(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)N=N1	REAL250004872071	0	26	-1.0	-48.48	266.62	-0.41	-48.89
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=C2C=COC2=C1	REAL250004872072	0	28	-1.0	-52.26	279.12	3.31	-48.95
CCN1N=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C1C	REAL250004872073	0	31	-1.0	-58.38	297.75	2.00	-56.38
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872074	0	32	-1.0	-47.21	286.17	3.85	-43.36
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872075	0	32	-1.0	-51.19	295.29	4.43	-46.76
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CCCOC1	REAL250004872076	0	27	-1.0	-48.32	258.94	0.76	-47.56
O=C(CC1CC2(CCC2)C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872077	0	35	-1.0	-47.08	311.00	4.48	-42.60
CN1C=C(OCC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=N1	REAL250004872078	0	29	-1.0	-50.82	288.02	1.11	-49.71
C=CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250004872079	0	29	-1.0	-48.69	269.34	3.16	-45.53
O=C([N-]S(=O)(=O)C1(Cl)CC1)C12CCC(C1)OC2	REAL250004872080	0	30	-1.0	-46.55	274.36	0.96	-45.59
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872081	0	37	-1.0	-48.29	311.66	4.10	-44.19
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3(Cl)CC3)C[C@H]12	REAL250004872082	0	29	-1.0	-49.44	272.92	3.17	-46.27
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872083	0	28	-1.0	-47.31	279.28	2.33	-44.98
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1COC(=O)O1	REAL250004872084	0	23	-1.0	-46.67	242.91	0.86	-45.81
CC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CCOC1	REAL250004872085	0	32	-1.0	-44.35	286.82	1.19	-43.16
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004872086	0	29	-1.0	-47.92	267.43	3.09	-44.83
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1COC2COCC21	REAL250004872087	0	31	-1.0	-43.50	282.16	-0.77	-44.27
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004872088	0	27	-1.0	-54.15	269.26	1.73	-52.42
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872089	0	32	-1.0	-51.88	284.75	1.95	-49.93
CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=NN1C	REAL250004872090	0	28	-1.0	-58.01	275.11	1.11	-56.90
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C2	REAL250004872091	0	33	-1.0	-47.19	303.38	4.23	-42.96
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCC2C1C2(F)F	REAL250004872092	0	29	-1.0	-45.87	279.50	3.30	-42.57
O=C(CC12CCC(CC1)C2)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872093	0	35	-1.0	-47.66	297.64	4.07	-43.59
CCCOCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872094	0	34	-1.0	-47.32	312.82	2.17	-45.15
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872095	0	39	-1.0	-45.89	319.23	4.03	-41.86
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3(Cl)CC3)C[C@@H]12	REAL250004872096	0	30	-1.0	-53.03	286.67	1.54	-51.49
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CO1	REAL250004872097	0	35	-1.0	-45.89	302.23	1.89	-44.00
O=C([N-]S(=O)(=O)C1(Cl)CC1)C12CCCC1C2(F)F	REAL250004872098	0	29	-1.0	-48.54	281.09	3.25	-45.29
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=C(C2CC2)C=CO1	REAL250004872099	0	29	-1.0	-53.25	282.04	2.98	-50.27
CC1(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCO1	REAL250004872100	0	32	-1.0	-47.00	281.54	2.13	-44.87
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1C2C3CC1C(=O)C32	REAL250004872101	0	29	-1.0	-43.87	274.75	2.58	-41.29
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872102	0	32	-1.0	-46.96	294.50	4.02	-42.94
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004872103	0	31	-1.0	-48.59	296.51	1.64	-46.95
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872104	0	36	-1.0	-46.82	309.86	3.78	-43.04
O=C([N-]S(=O)(=O)C1(Cl)CC1)C12CCC(F)(CC1)C2	REAL250004872105	0	32	-1.0	-46.50	289.64	3.42	-43.08
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004872106	0	35	-1.0	-49.13	310.64	4.35	-44.78
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCCC12CCC2	REAL250004872107	0	35	-1.0	-49.44	301.33	4.11	-45.33
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1CC1(F)F	REAL250004872108	0	22	-1.0	-46.23	236.31	1.54	-44.69
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@H]1CC1(F)F	REAL250004872109	0	22	-1.0	-46.23	236.29	1.54	-44.69
CC12CC(CC(=O)[N-]S(=O)(=O)C3(Cl)CC3)(C1)CO2	REAL250004872110	0	33	-1.0	-48.25	297.00	1.71	-46.54
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CN=C2C=CC=CN12	REAL250004872111	0	28	-1.0	-53.59	276.32	3.55	-50.04
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3(Cl)CC3)C[C@@H]12	REAL250004872112	0	29	-1.0	-50.16	274.23	3.21	-46.95
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=C1C#N	REAL250004872113	0	28	-1.0	-42.65	287.11	2.04	-40.61
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1CCC(=O)O1	REAL250004872114	0	25	-1.0	-50.84	252.80	1.81	-49.03
O=C([N-]S(=O)(=O)C1(Cl)CC1)C(F)C1CCC1	REAL250004872115	0	28	-1.0	-45.64	266.54	2.62	-43.02
O=C([N-]S(=O)(=O)C1(Cl)CC1)C(F)C1CCOC1	REAL250004872116	0	29	-1.0	-43.48	272.20	0.64	-42.84
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004872117	0	35	-1.0	-51.72	308.92	3.12	-48.60
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2(CCC2)CO1	REAL250004872118	0	33	-1.0	-51.37	297.04	2.79	-48.58
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC2(CC(F)C2)C1	REAL250004872119	0	32	-1.0	-46.47	296.49	3.80	-42.67
O=C([N-]S(=O)(=O)C1(Cl)CC1)C12CC(C1)OC2	REAL250004872120	0	27	-1.0	-46.04	258.67	0.37	-45.67
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1	REAL250004872121	0	27	-1.0	-50.91	272.58	-0.75	-51.66
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)[C@H]1C	REAL250004872122	0	28	-1.0	-46.12	256.92	3.18	-42.94
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872123	0	28	-1.0	-46.35	278.29	2.89	-43.46
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872124	0	32	-1.0	-43.88	291.60	-0.47	-44.35
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872125	0	34	-1.0	-48.11	300.66	3.61	-44.50
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872126	0	29	-1.0	-46.83	264.90	0.51	-46.32
CC1(C)CC(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)CO1	REAL250004872127	0	35	-1.0	-46.73	309.78	2.11	-44.62
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCCCC(=O)C1	REAL250004872128	0	33	-1.0	-46.73	290.79	2.68	-44.05
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004872129	0	30	-1.0	-44.75	291.96	0.92	-43.83
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CCC2(CCC2)O1	REAL250004872130	0	33	-1.0	-52.46	298.52	3.00	-49.46
CC1CCCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC1	REAL250004872131	0	37	-1.0	-46.94	306.89	4.15	-42.79
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=CC=C2CCC2=C1	REAL250004872132	0	29	-1.0	-53.06	279.61	4.33	-48.73
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1C[C@@H]1C(F)F	REAL250004872133	0	25	-1.0	-45.45	251.83	2.26	-43.19
CC1=NNC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=C1Cl	REAL250004872134	0	25	-1.0	-43.44	269.89	0.35	-43.09
N#CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC(=O)C1	REAL250004872135	0	25	-1.0	-40.21	263.22	1.09	-39.12
CC12CC(C(=O)[N-]S(=O)(=O)C3(Cl)CC3)(C1)CCO2	REAL250004872136	0	33	-1.0	-46.89	292.84	1.69	-45.20
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872137	0	31	-1.0	-47.36	290.31	2.63	-44.73
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872138	0	30	-1.0	-47.74	281.00	2.27	-45.47
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1CC(C2CCC2)C1	REAL250004872139	0	35	-1.0	-47.90	310.85	4.57	-43.33
CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=CCCC1	REAL250004872140	0	32	-1.0	-47.32	284.57	3.44	-43.88
CC1CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCS1	REAL250004872141	0	32	-1.0	-44.59	296.71	3.55	-41.04
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(C2CCC2)CC1	REAL250004872142	0	32	-1.0	-49.89	286.68	3.89	-46.00
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872143	0	30	-1.0	-46.05	279.82	2.65	-43.40
COC1CC(CCC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004872144	0	35	-1.0	-48.09	317.50	2.36	-45.73
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=NO1	REAL250004872145	0	30	-1.0	-52.37	289.41	2.32	-50.05
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1(F)CC2(CCC2)C1	REAL250004872146	0	32	-1.0	-46.36	296.32	3.75	-42.61
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872147	0	24	-1.0	-50.73	249.27	2.42	-48.31
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872148	0	32	-1.0	-49.35	293.58	-1.10	-50.45
CCC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C=CS1	REAL250004872149	0	28	-1.0	-49.06	281.43	3.32	-45.74
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004872150	0	34	0.0	-53.88	299.60	3.01	-50.87
O=C([N-]S(=O)(=O)C1(Cl)CC1)C(F)C1CCOCC1	REAL250004872151	0	32	-1.0	-45.67	294.25	1.39	-44.28
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872152	0	30	-1.0	-47.33	278.47	2.37	-44.96
N#CC1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC2CC2C1	REAL250004872153	0	30	-1.0	-43.25	287.49	3.26	-39.99
C#CCOCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872154	0	24	-1.0	-50.65	254.65	1.32	-49.33
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@H]1CC(=O)N1	REAL250004872155	0	23	-1.0	-44.91	239.23	-2.72	-47.63
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872156	0	32	-1.0	-43.54	292.83	-0.64	-44.18
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004872157	0	30	-1.0	-47.57	281.86	-0.45	-48.02
CC1CC(CC(=O)[N-]S(=O)(=O)C2(Cl)CC2)C(C)O1	REAL250004872158	0	35	-1.0	-45.35	311.22	2.14	-43.21
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1=COC(Cl)=C1	REAL250004872159	0	22	-1.0	-45.47	251.72	1.48	-43.99
CC1=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)SC(F)=C1	REAL250004872160	0	25	-1.0	-43.56	266.43	2.65	-40.91
O=C([N-]S(=O)(=O)C1(Cl)CC1)C1C2C3CC1CC32	REAL250004872161	0	30	-1.0	-49.39	271.86	3.50	-45.89
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1(Cl)CC1	REAL250004872162	0	29	-1.0	-48.27	276.30	3.28	-44.99
CC1=CC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)=CN1C	REAL250004872163	0	29	-1.0	-57.50	281.12	3.00	-54.50
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004872164	0	37	0.0	-48.35	313.07	3.55	-44.80
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250004872164	1	37	0.0	-48.35	313.07	3.55	-44.80
O=C([N-]S(=O)(=O)C1(Cl)CC1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004872165	0	32	-1.0	-49.13	302.21	4.91	-44.22
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)O1	REAL250004872166	0	24	-1.0	-48.16	251.05	-1.69	-49.85
O=C([N-]S(=O)(=O)CCC1CCC2=CC=CC=C21)C1CC1	REAL250004872167	0	38	-1.0	-51.84	322.67	5.41	-46.43
CC(=O)[N-]S(=O)(=O)CCC1CCC2=CC=CC=C21	REAL250004872168	0	34	-1.0	-49.31	290.06	3.74	-45.57
CC(C)C(=O)[N-]S(=O)(=O)CCC1CCC2=CC=CC=C21	REAL250004872169	0	40	-1.0	-50.11	330.91	5.20	-44.91
CCCC(=O)[N-]S(=O)(=O)CCC1CCC2=CC=CC=C21	REAL250004872170	0	40	-1.0	-49.84	331.86	5.30	-44.54
CCC(=O)[N-]S(=O)(=O)CCC1CCC2=CC=CC=C21	REAL250004872171	0	37	-1.0	-49.47	310.36	4.54	-44.93
N#CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2)C(F)=C1	REAL250004872172	0	29	-1.0	-50.25	284.92	3.31	-46.94
CC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004872173	0	34	-1.0	-48.29	312.62	3.85	-44.44
N#CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC2)C(F)=C1	REAL250004872174	0	32	-1.0	-50.11	301.12	3.81	-46.30
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004872175	0	32	-1.0	-50.72	303.88	3.78	-46.94
CC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004872176	0	32	-1.0	-50.93	306.28	3.97	-46.96
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004872177	0	34	-1.0	-49.39	313.07	3.82	-45.57
CC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004872178	0	25	-1.0	-48.19	254.08	1.74	-46.45
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004872179	0	34	-1.0	-49.58	314.83	3.73	-45.85
CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004872180	0	31	-1.0	-48.82	294.94	3.18	-45.64
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004872181	0	34	-1.0	-48.74	317.39	4.07	-44.67
CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004872182	0	31	-1.0	-48.64	295.89	3.29	-45.35
N#CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CC2)C(F)=C1	REAL250004872183	0	32	-1.0	-49.26	305.33	4.05	-45.21
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004872184	0	32	-1.0	-48.40	308.70	3.85	-44.55
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004872185	0	32	-1.0	-51.09	309.07	3.89	-47.20
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004872186	0	32	-1.0	-52.18	304.82	3.89	-48.29
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C#N)C=C2F)CC1	REAL250004872187	0	32	-1.0	-50.84	304.61	3.99	-46.85
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004872188	0	32	-1.0	-50.87	306.28	3.98	-46.89
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004872189	0	32	-1.0	-50.90	306.29	3.98	-46.92
CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004872190	0	28	-1.0	-48.25	274.39	2.52	-45.73
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004872191	0	32	-1.0	-50.87	306.28	3.98	-46.89
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CCOCC2)CO1	REAL250004872192	0	39	-1.0	-47.59	317.40	0.10	-47.49
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)CO1	REAL250004872193	0	34	-1.0	-48.35	296.93	0.61	-47.74
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)CO1	REAL250004872194	0	32	-1.0	-50.62	284.30	0.28	-50.34
CC1(C)CC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)CO1	REAL250004872195	0	36	-1.0	-50.49	316.75	1.66	-48.83
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)CO1	REAL250004872196	0	35	-1.0	-51.50	301.98	2.39	-49.11
CC(C)CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872197	0	37	-1.0	-45.87	302.40	1.31	-44.56
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CCCCC2)CO1	REAL250004872198	0	41	-1.0	-47.86	326.53	2.53	-45.33
CCCCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872199	0	40	-1.0	-46.28	328.67	2.30	-43.98
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=CSC=C2)CO1	REAL250004872200	0	32	-1.0	-50.41	293.12	1.25	-49.16
CC1=C(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)C=CO1	REAL250004872201	0	35	-1.0	-49.83	302.70	1.04	-48.79
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)CO1	REAL250004872202	0	39	-1.0	-48.31	319.69	2.49	-45.82
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=COC=C2)CO1	REAL250004872203	0	32	-1.0	-51.40	284.69	0.28	-51.12
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CCC2)CO1	REAL250004872204	0	35	-1.0	-48.05	290.62	1.25	-46.80
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CCCC2)CO1	REAL250004872205	0	38	-1.0	-47.68	308.15	1.86	-45.82
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872206	0	38	-1.0	-50.27	318.01	2.99	-47.28
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=CC=CS2)CO1	REAL250004872207	0	32	-1.0	-49.58	293.14	1.31	-48.27
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872208	0	40	-1.0	-44.70	317.37	1.77	-42.93
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)=N1	REAL250004872209	0	37	-1.0	-54.56	319.40	1.09	-53.47
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)=C1	REAL250004872210	0	38	-1.0	-52.21	323.29	3.04	-49.17
CCOCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872211	0	35	-1.0	-49.10	298.75	0.20	-48.90
CC(C)=CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872212	0	35	-1.0	-48.29	293.87	1.24	-47.05
CC(C)CCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872213	0	40	-1.0	-46.47	324.74	2.04	-44.43
CN1C=C(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)C=N1	REAL250004872214	0	35	-1.0	-50.15	305.74	0.03	-50.12
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)CO1	REAL250004872215	0	39	-1.0	-47.26	318.34	2.42	-44.84
CC1(C)CC(S(=O)(=O)[N-]C(=O)CSCC#N)CO1	REAL250004872216	0	33	-1.0	-49.65	308.05	1.04	-48.61
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872217	0	36	-1.0	-52.02	306.03	2.23	-49.79
COC(=O)NCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872218	0	36	-1.0	-43.03	313.67	-2.93	-45.96
CSC(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872219	0	35	-1.0	-48.60	305.79	0.99	-47.61
CCSCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872220	0	38	-1.0	-44.44	330.38	2.10	-42.34
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2COCCO2)CO1	REAL250004872221	0	37	-1.0	-48.30	309.46	-0.74	-49.04
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872222	0	37	-1.0	-44.54	318.29	1.66	-42.88
COCCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872223	0	38	-1.0	-48.07	319.35	-0.19	-48.26
CCOC(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872224	0	38	-1.0	-49.79	318.98	0.90	-48.89
CCOCCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872225	0	41	-1.0	-48.05	341.20	0.78	-47.27
CC(C)OCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872226	0	41	-1.0	-44.90	339.97	0.76	-44.14
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872227	0	36	-1.0	-56.06	307.30	0.82	-55.24
CC1(C)CC(S(=O)(=O)[N-]C(=O)COCC2CC2)CO1	REAL250004872228	0	39	-1.0	-49.60	330.42	1.78	-47.82
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)C=C1	REAL250004872229	0	38	-1.0	-51.60	323.38	3.06	-48.54
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC2CCCC2)CO1	REAL250004872230	0	41	-1.0	-47.19	328.21	2.61	-44.58
CC1CC1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872231	0	35	-1.0	-48.35	296.07	1.43	-46.92
CCC(CC)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872232	0	40	-1.0	-46.21	318.71	2.54	-43.67
CCCCCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872233	0	43	-1.0	-46.17	350.17	3.08	-43.09
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872234	0	38	-1.0	-53.76	324.68	-1.70	-55.46
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC2CCCO2)CO1	REAL250004872235	0	39	-1.0	-52.41	320.13	0.97	-51.44
CCOC1CC1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872236	0	39	-1.0	-53.25	327.77	1.86	-51.39
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872237	0	36	-1.0	-42.86	308.34	0.98	-41.88
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872238	0	38	-1.0	-45.24	323.43	-1.51	-46.75
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)O1	REAL250004872239	0	35	-1.0	-51.33	306.29	1.10	-50.23
C=CCSCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872240	0	36	-1.0	-47.66	321.51	1.86	-45.80
CC1=C(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)OC=C1	REAL250004872241	0	35	-1.0	-50.93	302.19	0.92	-50.01
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872242	0	38	-1.0	-55.17	321.76	0.04	-55.13
CC(C)SCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872243	0	38	-1.0	-47.97	326.98	1.93	-46.04
CSCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872244	0	32	-1.0	-47.37	287.24	0.40	-46.97
CCC(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872245	0	37	-1.0	-47.01	302.86	1.27	-45.74
CSCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872246	0	35	-1.0	-44.30	308.91	1.21	-43.09
CC(C)(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872247	0	37	-1.0	-47.28	304.61	1.18	-46.10
CCCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872248	0	37	-1.0	-46.35	307.17	1.52	-44.83
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC2CC2)CO1	REAL250004872249	0	35	-1.0	-46.75	295.19	1.51	-45.24
CCCSCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872250	0	38	-1.0	-47.41	330.20	2.10	-45.31
CC(=CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1)C1CC1	REAL250004872251	0	39	-1.0	-48.41	321.94	2.69	-45.72
CC1(C)CC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)CO1	REAL250004872252	0	39	-1.0	-50.14	319.68	2.56	-47.58
COC(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872253	0	35	-1.0	-49.31	297.12	-0.06	-49.37
CCOC(CC)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872254	0	41	-1.0	-50.16	335.46	1.55	-48.61
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872255	0	41	-1.0	-47.85	336.84	2.79	-45.06
CC1(C)CC(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)CO1	REAL250004872256	0	34	-1.0	-61.57	305.70	-2.92	-64.49
COC(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872257	0	35	-1.0	-49.31	297.12	-0.06	-49.37
CC(CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1)C1CC1	REAL250004872258	0	41	-1.0	-46.07	332.23	2.77	-43.30
CC(C)OCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872259	0	38	-1.0	-49.39	319.02	0.93	-48.46
C=CCCOCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872260	0	39	-1.0	-48.71	333.06	1.56	-47.15
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)CO1	REAL250004872261	0	36	-1.0	-43.68	304.80	-2.45	-46.13
CCCOCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872262	0	38	-1.0	-48.97	320.25	1.00	-47.97
COCCCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872263	0	41	-1.0	-45.89	340.85	0.59	-45.30
CCC(OC)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872264	0	38	-1.0	-49.57	313.79	0.62	-48.95
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872265	0	35	-1.0	-46.34	300.88	0.55	-45.79
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872266	0	40	-1.0	-48.14	318.83	1.67	-46.47
COC(C)CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872267	0	38	-1.0	-48.16	316.99	0.52	-47.64
CCCC(C)CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872268	0	43	-1.0	-46.01	342.13	2.73	-43.28
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CCCOC2)CO1	REAL250004872269	0	39	-1.0	-45.60	317.51	0.13	-45.47
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=CSC=N2)CO1	REAL250004872270	0	31	-1.0	-52.96	287.59	-0.80	-53.76
CCC=C(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872271	0	38	-1.0	-49.65	315.18	2.17	-47.48
CC1=C(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)N=CO1	REAL250004872272	0	34	-1.0	-51.40	297.13	-2.42	-53.82
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)CO1	REAL250004872273	0	41	-1.0	-48.89	326.63	2.37	-46.52
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=COC=N2)CO1	REAL250004872274	0	31	-1.0	-51.45	279.13	-3.20	-54.65
COCC(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872275	0	38	-1.0	-44.74	317.57	-0.27	-45.01
C=CCOCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872276	0	36	-1.0	-49.34	311.65	0.77	-48.57
CCCCOCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872277	0	41	-1.0	-48.91	341.75	1.78	-47.13
CSCC(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872278	0	38	-1.0	-44.71	327.33	1.77	-42.94
C=CCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872279	0	35	-1.0	-45.97	298.49	1.30	-44.67
CC1(C)CC(S(=O)(=O)[N-]C(=O)CCC2CC2)CO1	REAL250004872280	0	38	-1.0	-46.42	317.46	2.32	-44.10
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872281	0	40	-1.0	-46.30	318.76	1.79	-44.51
CC(C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1)C(C)(C)C	REAL250004872282	0	43	-1.0	-45.43	330.66	2.12	-43.31
COC(C)(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872283	0	38	-1.0	-50.66	310.62	0.39	-50.27
CCCC(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872284	0	40	-1.0	-47.26	324.36	2.03	-45.23
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872285	0	43	-1.0	-46.71	340.91	2.43	-44.28
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CC=CC2)CO1	REAL250004872286	0	36	-1.0	-47.24	299.79	1.75	-45.49
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC2CCOC2)CO1	REAL250004872287	0	39	-1.0	-46.55	318.54	0.00	-46.55
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC2CCC2)CO1	REAL250004872288	0	38	-1.0	-47.10	312.25	2.05	-45.05
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872289	0	43	-1.0	-44.84	331.59	2.25	-42.59
CCC=CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872290	0	35	-1.0	-48.60	298.84	1.35	-47.25
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872291	0	37	-1.0	-47.67	313.16	1.22	-46.45
CCC1(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CC1	REAL250004872292	0	38	-1.0	-49.40	317.39	1.97	-47.43
CC1(C)CC(S(=O)(=O)[N-]C(=O)CCC2CCC2)CO1	REAL250004872293	0	41	-1.0	-46.65	333.91	2.82	-43.83
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=COCC2)CO1	REAL250004872294	0	34	-1.0	-48.64	291.94	-0.17	-48.81
CC(C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1)C1CC1	REAL250004872295	0	38	-1.0	-46.65	314.80	2.10	-44.55
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872296	0	37	-1.0	-53.26	313.76	1.10	-52.16
CCC1(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CCC1	REAL250004872297	0	41	-1.0	-49.68	328.07	2.28	-47.40
CCOCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872298	0	38	-1.0	-44.52	319.70	0.01	-44.51
CC1(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CCC1	REAL250004872299	0	38	-1.0	-48.80	310.24	1.85	-46.95
C=CCCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872300	0	38	-1.0	-46.28	319.98	2.08	-44.20
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)CO1	REAL250004872301	0	35	-1.0	-42.42	304.33	1.44	-40.98
CCCC1(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CC1	REAL250004872302	0	41	-1.0	-49.89	338.73	2.74	-47.15
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=CCCC2)CO1	REAL250004872303	0	36	-1.0	-50.26	302.38	1.90	-48.36
CN1C=CC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)=C1	REAL250004872304	0	36	-1.0	-55.91	311.13	1.90	-54.01
CC1(C)CC(S(=O)(=O)[N-]C(=O)C=C2CCC2)CO1	REAL250004872305	0	36	-1.0	-50.14	303.42	1.97	-48.17
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)CO1	REAL250004872306	0	39	-1.0	-49.88	318.88	0.13	-49.75
CCC1(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)COC1	REAL250004872307	0	39	-1.0	-48.39	319.45	-0.12	-48.51
COCC(C)CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872308	0	41	-1.0	-47.26	335.34	0.42	-46.84
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)CO1	REAL250004872309	0	37	-1.0	-47.58	319.01	1.17	-46.41
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872310	0	37	-1.0	-47.86	313.22	1.18	-46.68
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872311	0	41	-1.0	-48.70	328.54	2.52	-46.18
CC=C(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872312	0	35	-1.0	-49.65	294.59	1.35	-48.30
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)CO1	REAL250004872313	0	39	-1.0	-48.98	322.15	2.70	-46.28
CCC(CC)CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872314	0	43	-1.0	-46.67	338.66	2.57	-44.10
CCC(=CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1)CC	REAL250004872315	0	41	-1.0	-47.69	333.93	2.70	-44.99
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)=C1	REAL250004872316	0	37	-1.0	-48.73	318.31	1.24	-47.49
CC(C)C1(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CC1	REAL250004872317	0	41	-1.0	-49.97	330.29	2.35	-47.62
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CCSC2)CO1	REAL250004872318	0	36	-1.0	-43.19	308.96	1.55	-41.64
CC1CC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)C1	REAL250004872319	0	38	-1.0	-47.69	310.73	1.86	-45.83
CC1(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CC1	REAL250004872320	0	35	-1.0	-48.42	294.46	1.45	-46.97
CSC=CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872321	0	33	-1.0	-47.68	299.82	0.88	-46.80
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872322	0	38	-1.0	-47.67	311.38	1.92	-45.75
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)N=C1	REAL250004872323	0	37	-1.0	-53.83	319.17	1.13	-52.70
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872324	0	41	-1.0	-45.26	336.21	0.38	-44.88
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)CO1	REAL250004872325	0	35	-1.0	-48.68	305.11	1.11	-47.57
CSC(C)CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872326	0	38	-1.0	-48.39	324.73	1.76	-46.63
CCC(SC)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872327	0	38	-1.0	-48.89	324.08	1.91	-46.98
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CCCCO2)CO1	REAL250004872328	0	39	-1.0	-50.84	318.57	1.24	-49.60
CC1=C(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CCC1	REAL250004872329	0	39	-1.0	-50.42	320.62	2.57	-47.85
CCC(C)OCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872330	0	41	-1.0	-49.69	339.79	1.74	-47.95
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872331	0	38	-1.0	-47.68	311.47	1.93	-45.75
CC1(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)COC1	REAL250004872332	0	36	-1.0	-44.37	301.41	-0.90	-45.27
CC1CCCC1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872333	0	41	-1.0	-48.64	327.56	2.45	-46.19
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872334	0	41	-1.0	-49.87	333.05	1.32	-48.55
C#CCCCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872335	0	39	-1.0	-46.35	334.45	2.82	-43.53
COCC1(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CC1	REAL250004872336	0	39	-1.0	-51.20	325.40	1.19	-50.01
CC1=C(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)OC=N1	REAL250004872337	0	34	-1.0	-47.82	296.98	-2.44	-50.26
C#CCOCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872338	0	37	-1.0	-45.36	325.49	0.56	-44.80
CC1CCC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)C1	REAL250004872339	0	41	-1.0	-48.16	327.93	2.47	-45.69
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)CO1	REAL250004872340	0	33	-1.0	-43.66	291.72	0.40	-43.26
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872341	0	43	-1.0	-48.85	334.77	2.14	-46.71
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)CO1	REAL250004872342	0	37	-1.0	-49.14	309.05	0.17	-48.97
CC#CCCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872343	0	39	-1.0	-48.86	334.78	3.00	-45.86
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)CO1	REAL250004872344	0	39	-1.0	-49.56	317.39	-0.17	-49.73
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)CO1	REAL250004872345	0	39	-1.0	-47.85	317.99	2.43	-45.42
COC1(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CCC1	REAL250004872346	0	39	-1.0	-47.47	320.26	0.10	-47.37
CC(=O)NCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872347	0	35	-1.0	-44.52	302.85	-2.35	-46.87
COC(C)CCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872348	0	41	-1.0	-47.59	338.89	0.59	-47.00
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872349	0	43	-1.0	-46.51	336.77	2.42	-44.09
C#CCCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872350	0	36	-1.0	-47.96	312.95	2.04	-45.92
CC1(CC(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CC1	REAL250004872351	0	38	-1.0	-46.42	315.46	1.99	-44.43
CCC(C)CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872352	0	40	-1.0	-46.08	320.63	1.97	-44.11
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872353	0	35	-1.0	-48.45	295.41	1.39	-47.06
CC1(C)CC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)CO1	REAL250004872354	0	37	-1.0	-51.19	319.23	1.36	-49.83
CC1=CC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)=CO1	REAL250004872355	0	35	-1.0	-51.74	305.76	1.06	-50.68
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)CO1	REAL250004872356	0	35	-1.0	-54.22	303.42	-0.58	-54.80
CC1CC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CO1	REAL250004872357	0	39	-1.0	-47.56	319.49	0.09	-47.47
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872358	0	37	-1.0	-46.92	311.43	1.31	-45.61
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)CO1	REAL250004872359	0	35	-1.0	-47.94	304.92	0.92	-47.02
COC(C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1)C(C)C	REAL250004872360	0	41	-1.0	-49.28	330.28	1.68	-47.60
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)CO1	REAL250004872361	0	38	-1.0	-46.70	313.29	1.86	-44.84
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872362	0	35	-1.0	-48.36	295.90	1.44	-46.92
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872363	0	39	-1.0	-55.39	330.26	1.44	-53.95
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)CO1	REAL250004872364	0	33	-1.0	-47.99	292.72	0.28	-47.71
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)CO1	REAL250004872365	0	38	-1.0	-49.54	314.65	1.95	-47.59
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)CO1	REAL250004872366	0	35	-1.0	-46.05	297.48	1.31	-44.74
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)CO1	REAL250004872367	0	35	-1.0	-47.13	307.38	1.66	-45.47
CCCCC(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872368	0	43	-1.0	-47.20	345.86	2.81	-44.39
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872369	0	34	-1.0	-42.80	295.91	-0.86	-43.66
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872370	0	41	-1.0	-49.30	326.72	1.07	-48.23
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=NC=CS2)CO1	REAL250004872371	0	31	-1.0	-49.24	288.32	-0.67	-49.91
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872372	0	38	-1.0	-38.65	316.65	1.39	-37.26
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872373	0	41	-1.0	-46.46	327.18	0.23	-46.23
CC1(C)CC(S(=O)(=O)[N-]C(=O)CCC(F)F)CO1	REAL250004872374	0	34	-1.0	-45.42	298.33	1.01	-44.41
CC=C(CC)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872375	0	38	-1.0	-49.99	315.58	2.04	-47.95
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC2OCCO2)CO1	REAL250004872376	0	37	-1.0	-49.28	311.38	-0.59	-49.87
COC(C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1)C1CC1	REAL250004872377	0	39	-1.0	-48.67	326.83	1.64	-47.03
CC1=CC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)=CC=N1	REAL250004872378	0	37	-1.0	-47.73	318.65	1.21	-46.52
CC(C)(C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1)C(F)F	REAL250004872379	0	37	-1.0	-43.80	314.23	1.37	-42.43
CC1(C)CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)CO1	REAL250004872380	0	39	-1.0	-46.55	318.69	0.02	-46.53
CSC1(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CC1	REAL250004872381	0	36	-1.0	-46.77	319.33	1.84	-44.93
CCC(C)CCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872382	0	43	-1.0	-46.50	342.97	2.69	-43.81
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)C1	REAL250004872383	0	41	-1.0	-47.93	326.15	2.26	-45.67
CC1(C)CC(S(=O)(=O)[N-]C(=O)COC(F)F)CO1	REAL250004872384	0	32	-1.0	-46.96	288.49	-0.41	-47.37
CN1N=CC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)=N1	REAL250004872385	0	34	-1.0	-49.24	300.63	-1.59	-50.83
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872386	0	38	-1.0	-48.56	317.62	2.21	-46.35
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)CO1	REAL250004872387	0	32	-1.0	-46.64	286.36	0.96	-45.68
CC(C)CCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872388	0	43	-1.0	-46.51	346.24	2.81	-43.70
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=NSC=C2)CO1	REAL250004872389	0	31	-1.0	-51.26	286.87	-0.27	-51.53
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872390	0	37	-1.0	-51.67	324.76	1.44	-50.23
CCC(C)=CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872391	0	38	-1.0	-48.05	315.34	2.01	-46.04
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872392	0	38	-1.0	-47.00	313.37	1.58	-45.42
CC1(C)CC(S(=O)(=O)[N-]C(=O)CSC2CC2)CO1	REAL250004872393	0	36	-1.0	-47.76	319.46	2.14	-45.62
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)CO1	REAL250004872394	0	39	-1.0	-48.96	328.41	3.01	-45.95
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872395	0	41	-1.0	-47.75	333.76	2.27	-45.48
CCC1CC1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872396	0	38	-1.0	-48.52	317.46	2.20	-46.32
CC(C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1)C(C)(F)F	REAL250004872397	0	37	-1.0	-52.19	312.29	1.40	-50.79
CC1(C)CC(S(=O)(=O)[N-]C(=O)CCCC#N)CO1	REAL250004872398	0	35	-1.0	-50.15	306.52	1.26	-48.89
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)CO1	REAL250004872399	0	36	-1.0	-54.42	312.23	1.56	-52.86
CCCC(OC)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872400	0	41	-1.0	-48.24	339.96	1.54	-46.70
CN1C=CC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)=N1	REAL250004872401	0	35	-1.0	-57.46	305.74	0.04	-57.42
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872402	0	41	-1.0	-48.45	338.26	2.93	-45.52
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=CN=CS2)CO1	REAL250004872403	0	31	-1.0	-47.97	288.10	-0.56	-48.53
CC1(C)CC(S(=O)(=O)[N-]C(=O)CCCC2CC2)CO1	REAL250004872404	0	41	-1.0	-46.48	338.78	3.09	-43.39
CC1CC1CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872405	0	38	-1.0	-47.01	316.49	2.19	-44.82
CN1C=C(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)N=N1	REAL250004872406	0	34	-1.0	-51.74	301.24	-1.43	-53.17
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872407	0	35	-1.0	-50.30	301.07	1.89	-48.41
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872408	0	39	-1.0	-46.44	328.07	2.27	-44.17
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)CO1	REAL250004872409	0	36	-1.0	-44.97	304.44	-0.72	-45.69
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)CO1	REAL250004872410	0	38	-1.0	-46.54	323.74	2.09	-44.45
CC(C)(C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1)C1CC1	REAL250004872411	0	41	-1.0	-48.54	328.29	2.43	-46.11
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)N=N1	REAL250004872412	0	36	-1.0	-52.26	314.40	-0.02	-52.28
CC(C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1)C1CCC1	REAL250004872413	0	41	-1.0	-47.42	331.21	2.62	-44.80
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CO1	REAL250004872414	0	34	-1.0	-42.71	303.83	1.13	-41.58
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)CO1	REAL250004872415	0	40	-1.0	-48.63	321.10	2.73	-45.90
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CC23CC3)CO1	REAL250004872416	0	36	-1.0	-48.80	307.29	2.24	-46.56
CC1(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CC1(F)F	REAL250004872417	0	35	-1.0	-47.29	305.47	1.63	-45.66
CC1(C)CC(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)CO1	REAL250004872418	0	36	-1.0	-48.00	309.73	2.03	-45.97
CC1(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CC1F	REAL250004872419	0	35	-1.0	-52.43	299.08	1.54	-50.89
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872420	0	41	-1.0	-46.46	329.71	2.11	-44.35
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)CO1	REAL250004872421	0	32	-1.0	-45.88	281.35	0.81	-45.07
COC1(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CC1	REAL250004872422	0	36	-1.0	-46.51	304.92	0.01	-46.50
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)CO1	REAL250004872423	0	37	-1.0	-44.76	311.19	0.95	-43.81
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)CO1	REAL250004872424	0	38	-1.0	-43.84	314.86	1.88	-41.96
CC1(C)CC(S(=O)(=O)[N-]C(=O)CCCCC#N)CO1	REAL250004872425	0	38	-1.0	-47.08	328.02	2.04	-45.04
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)CO1	REAL250004872426	0	35	-1.0	-44.41	299.27	1.53	-42.88
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)CO1	REAL250004872427	0	37	-1.0	-49.71	311.19	-0.04	-49.75
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872428	0	43	-1.0	-48.36	340.33	2.43	-45.93
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)CO1	REAL250004872429	0	39	-1.0	-48.30	317.64	2.56	-45.74
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872430	0	41	-1.0	-48.38	329.12	2.23	-46.15
CCCC=CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872431	0	38	-1.0	-48.45	320.34	2.13	-46.32
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872432	0	35	-1.0	-51.26	303.56	0.93	-50.33
COCC(OC)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872433	0	39	-1.0	-47.68	327.64	-0.61	-48.29
COC1CC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)C1	REAL250004872434	0	39	-1.0	-50.30	324.41	0.23	-50.07
CC(CF)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872435	0	34	-1.0	-41.87	290.53	0.75	-41.12
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)CO1	REAL250004872436	0	34	-1.0	-46.28	296.19	-3.47	-49.75
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)CO1	REAL250004872437	0	37	-1.0	-47.76	310.52	0.15	-47.61
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)CO1	REAL250004872438	0	39	-1.0	-47.87	318.51	2.59	-45.28
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)CO1	REAL250004872439	0	39	-1.0	-48.42	322.99	2.63	-45.79
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872440	0	34	-1.0	-45.23	298.44	0.31	-44.92
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)CO1	REAL250004872441	0	35	-1.0	-52.14	302.15	1.16	-50.98
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872442	0	41	-1.0	-51.13	332.48	1.31	-49.82
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)CO1	REAL250004872443	0	33	-1.0	-51.94	292.76	-0.62	-52.56
COCC=CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872444	0	36	-1.0	-49.68	311.11	-0.37	-50.05
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)CO1	REAL250004872445	0	33	-1.0	-44.41	305.43	0.81	-43.60
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872446	0	34	-1.0	-52.60	297.60	0.17	-52.43
CN1N=NC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)=N1	REAL250004872447	0	33	-1.0	-50.82	295.63	-2.03	-52.85
CC1=COC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)=C1	REAL250004872448	0	35	-1.0	-50.94	306.27	0.97	-49.97
CC1=C(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)NC=N1	REAL250004872449	0	35	-1.0	-48.75	301.08	0.30	-48.45
CCCC(CC)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872450	0	43	-1.0	-46.39	340.18	3.31	-43.08
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)CO1	REAL250004872451	0	40	-1.0	-50.36	339.71	3.72	-46.64
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872452	0	41	-1.0	-44.26	326.03	2.17	-42.09
CC1(C)CC(S(=O)(=O)[N-]C(=O)COC2CC2)CO1	REAL250004872453	0	36	-1.0	-49.97	309.29	0.99	-48.98
CC1COC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)C1	REAL250004872454	0	39	-1.0	-51.62	320.88	1.05	-50.57
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)CO1	REAL250004872455	0	39	-1.0	-48.31	318.93	2.91	-45.40
C#CCSCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872456	0	34	-1.0	-48.91	314.48	1.82	-47.09
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)CO1	REAL250004872457	0	33	-1.0	-57.35	293.35	-0.33	-57.68
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)CO1	REAL250004872458	0	34	-1.0	-45.94	299.16	0.36	-45.58
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)CO1	REAL250004872459	0	39	-1.0	-50.49	319.76	2.49	-48.00
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)CO1	REAL250004872460	0	39	-1.0	-48.40	319.57	2.29	-46.11
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872461	0	41	-1.0	-45.27	335.72	2.54	-42.73
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)CO1	REAL250004872462	0	32	-1.0	-44.69	290.81	0.40	-44.29
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)CO1	REAL250004872463	0	39	-1.0	-47.57	319.34	2.29	-45.28
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872464	0	38	-1.0	-47.63	323.79	-1.71	-49.34
CC1(CCC(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CC1	REAL250004872465	0	41	-1.0	-46.61	333.82	2.67	-43.94
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CCC2F)CO1	REAL250004872466	0	35	-1.0	-46.94	297.61	1.36	-45.58
COC1(CC(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CC1	REAL250004872467	0	39	-1.0	-50.59	324.90	1.46	-49.13
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)CO1	REAL250004872468	0	35	-1.0	-50.57	302.02	1.53	-49.04
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872469	0	37	-1.0	-42.32	309.60	1.27	-41.05
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)CO1	REAL250004872470	0	37	-1.0	-50.36	310.33	1.11	-49.25
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)CO1	REAL250004872471	0	38	-1.0	-45.33	318.90	2.14	-43.19
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872472	0	41	-1.0	-46.41	341.63	2.76	-43.65
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)CO1	REAL250004872473	0	33	-1.0	-42.91	295.15	1.13	-41.78
CC1(C)CC(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])CO1	REAL250004872474	0	36	-1.0	-48.54	314.77	1.15	-47.39
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)CO1	REAL250004872475	0	33	-1.0	-55.15	291.73	1.02	-54.13
C=C(C)CCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872476	0	38	-1.0	-46.06	320.10	1.97	-44.09
CCC(C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1)C(C)C	REAL250004872477	0	43	-1.0	-45.48	334.57	3.10	-42.38
CC(=CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1)C(C)C	REAL250004872478	0	41	-1.0	-48.16	332.15	2.49	-45.67
CC(C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1)=C1CC1	REAL250004872479	0	36	-1.0	-50.17	309.14	2.32	-47.85
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)CO1	REAL250004872480	0	35	-1.0	-48.10	297.59	1.36	-46.74
CCC(F)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872481	0	34	-1.0	-45.46	292.14	0.79	-44.67
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)C1	REAL250004872482	0	41	-1.0	-49.06	330.56	2.44	-46.62
C#CC1(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CCCC1	REAL250004872483	0	40	-1.0	-49.23	332.52	2.78	-46.45
CC1=C(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CCO1	REAL250004872484	0	37	-1.0	-48.18	308.83	0.62	-47.56
CC1(C)CC(S(=O)(=O)[N-]C(=O)CCC(N)=O)CO1	REAL250004872485	0	35	-1.0	-47.23	301.85	-3.20	-50.43
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CC2F)CO1	REAL250004872486	0	32	-1.0	-51.72	279.39	0.85	-50.87
CC1(C)CC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)CO1	REAL250004872487	0	33	-1.0	-48.05	294.67	-0.85	-48.90
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872488	0	41	-1.0	-46.51	337.20	2.72	-43.79
CC1(C)CC(S(=O)(=O)[N-]C(=O)C=CC2CC2)CO1	REAL250004872489	0	36	-1.0	-48.91	309.91	2.18	-46.73
CC1(C)CC(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)CO1	REAL250004872490	0	38	-1.0	-45.62	324.22	2.36	-43.26
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)CO1	REAL250004872491	0	34	-1.0	-46.24	296.72	-3.42	-49.66
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)CO1	REAL250004872492	0	34	-1.0	-46.23	296.74	-3.41	-49.64
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872493	0	39	-1.0	-50.04	325.70	2.90	-47.14
CC1(C)CC(S(=O)(=O)[N-]C(=O)CCOC2CC2)CO1	REAL250004872494	0	39	-1.0	-44.69	330.06	0.79	-43.90
CC1(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CC(F)C1	REAL250004872495	0	38	-1.0	-49.19	316.23	1.90	-47.29
CCSC(C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872496	0	38	-1.0	-48.99	327.26	1.86	-47.13
CC(CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1)C(F)F	REAL250004872497	0	37	-1.0	-45.16	313.81	1.53	-43.63
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872498	0	35	-1.0	-48.45	295.41	1.39	-47.06
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872499	0	40	-1.0	-45.58	329.09	2.04	-43.54
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872500	0	35	-1.0	-44.53	315.51	1.83	-42.70
CCC(CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1)OC	REAL250004872501	0	41	-1.0	-48.78	332.34	1.38	-47.40
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872502	0	41	-1.0	-48.81	336.60	2.75	-46.06
CC1(C)CC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)CO1	REAL250004872503	0	37	-1.0	-50.35	308.40	-0.07	-50.42
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)CO1	REAL250004872504	0	39	-1.0	-47.30	318.26	2.40	-44.90
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)CO1	REAL250004872505	0	37	-1.0	-47.11	314.82	1.12	-45.99
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)CO1	REAL250004872506	0	36	-1.0	-45.76	313.82	0.97	-44.79
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872507	0	38	-1.0	-40.30	321.64	1.37	-38.93
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)C1	REAL250004872508	0	38	-1.0	-48.07	317.17	1.91	-46.16
CCSCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872509	0	35	-1.0	-47.76	308.70	1.30	-46.46
CC1CCC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)O1	REAL250004872510	0	39	-1.0	-51.68	321.51	1.25	-50.43
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)CO1	REAL250004872511	0	39	-1.0	-48.00	317.95	2.67	-45.33
CCC=CC=CC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872512	0	39	-1.0	-49.03	334.02	2.79	-46.24
CC1(C)CC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)CO1	REAL250004872513	0	39	-1.0	-47.25	320.39	2.50	-44.75
CC1(C)CC(S(=O)(=O)[N-]C(=O)CCCCCF)CO1	REAL250004872514	0	40	-1.0	-47.48	335.26	2.44	-45.04
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)CO1	REAL250004872515	0	35	-1.0	-46.66	303.43	-0.49	-47.15
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)CO1	REAL250004872516	0	36	-1.0	-51.38	309.83	2.07	-49.31
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2=CCCOC2)CO1	REAL250004872517	0	37	-1.0	-48.71	308.86	0.18	-48.53
C=CC1(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)CCC1	REAL250004872518	0	39	-1.0	-49.35	319.39	2.57	-46.78
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3COC(C)(C)C3)C[C@H]12	REAL250004872519	0	39	-1.0	-49.95	322.44	2.53	-47.42
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)CO1	REAL250004872520	0	33	-1.0	-47.93	292.85	0.31	-47.62
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872521	0	35	-1.0	-49.31	297.19	-0.06	-49.37
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)CO1	REAL250004872522	0	39	-1.0	-49.16	313.09	2.33	-46.83
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)=C1	REAL250004872523	0	37	-1.0	-54.34	319.28	1.15	-53.19
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)CO1	REAL250004872524	0	32	-1.0	-46.66	286.25	0.94	-45.72
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)CO1	REAL250004872525	0	32	-1.0	-45.90	287.32	0.86	-45.04
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3COC(C)(C)C3)C[C@@H]12	REAL250004872526	0	39	-1.0	-50.46	324.18	2.62	-47.84
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)CO1	REAL250004872527	0	35	-1.0	-50.76	302.74	1.18	-49.58
CC1(C)CC(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)CO1	REAL250004872528	0	38	-1.0	-46.19	316.60	2.04	-44.15
CC1(C)CC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)CO1	REAL250004872529	0	37	-1.0	-46.33	308.58	-0.19	-46.52
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)[C@H]1C	REAL250004872530	0	38	-1.0	-49.24	315.74	2.09	-47.15
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872531	0	39	-1.0	-49.54	316.21	-0.08	-49.62
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)CO1	REAL250004872532	0	35	-1.0	-52.92	297.99	1.60	-51.32
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872533	0	40	-1.0	-46.19	329.68	2.07	-44.12
CC1(C)CC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)CO1	REAL250004872534	0	34	-1.0	-51.96	299.36	1.85	-50.11
C#CCOCC(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872535	0	34	-1.0	-51.14	304.53	0.73	-50.41
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1COC(C)(C)C1	REAL250004872536	0	34	-1.0	-49.64	297.16	1.83	-47.81
CC1(C)CC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)CO1	REAL250004872537	0	33	-1.0	-46.44	288.79	-3.65	-50.09
CC1(C)CC(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)CO1	REAL250004872538	0	40	-1.0	-50.02	321.82	2.91	-47.11
CC1(C)CC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)CO1	REAL250004872539	0	39	-1.0	-48.91	326.17	2.69	-46.22
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2COC(C)(C)C2)O1	REAL250004872540	0	34	-1.0	-48.21	301.08	-2.27	-50.48
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CC=C(Cl)O1	REAL250004872541	0	25	-1.0	-43.41	264.97	1.89	-41.52
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCOCC1	REAL250004872542	0	32	-1.0	-55.03	279.84	1.51	-53.52
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872543	0	37	-1.0	-54.65	306.47	4.61	-50.04
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC2CCC1C2	REAL250004872544	0	35	-1.0	-50.08	290.62	4.17	-45.91
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CC=C(F)C=C1	REAL250004872545	0	28	-1.0	-43.69	271.89	3.45	-40.24
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CC=CN=C1	REAL250004872546	0	27	-1.0	-46.19	260.46	1.61	-44.58
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872547	0	28	-1.0	-44.30	278.09	3.07	-41.23
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CC=CO1	REAL250004872548	0	25	-1.0	-58.77	246.67	1.68	-57.09
CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)SC=C1	REAL250004872549	0	28	-1.0	-47.00	273.59	2.95	-44.05
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)S1	REAL250004872550	0	28	-1.0	-57.95	277.27	3.49	-54.46
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872551	0	29	-1.0	-58.04	279.20	3.06	-54.98
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CC=CC=C1F	REAL250004872552	0	28	-1.0	-63.37	268.12	3.82	-59.55
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CC=CC=C1	REAL250004872553	0	28	-1.0	-49.23	265.49	3.38	-45.85
CC(C)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872554	0	30	-1.0	-43.81	266.07	2.31	-41.50
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCCC1	REAL250004872555	0	34	-1.0	-45.63	290.05	3.52	-42.11
CCCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872556	0	33	-1.0	-44.15	292.35	3.30	-40.85
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CSC=C1	REAL250004872557	0	25	-1.0	-58.12	255.42	2.65	-55.47
CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=CO1	REAL250004872558	0	28	-1.0	-47.75	266.23	2.04	-45.71
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872559	0	32	-1.0	-46.18	283.69	3.48	-42.70
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=COC=C1	REAL250004872560	0	25	-1.0	-49.40	248.22	1.28	-48.12
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC1	REAL250004872561	0	28	-1.0	-55.25	253.35	2.66	-52.59
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCC1	REAL250004872562	0	31	-1.0	-45.52	271.66	2.86	-42.66
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872563	0	31	-1.0	-57.81	279.25	4.36	-53.45
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872564	0	37	-1.0	-44.68	313.55	4.36	-40.32
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CC=CC(F)=C1	REAL250004872565	0	28	-1.0	-47.52	271.91	3.45	-44.07
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CC=CS1	REAL250004872566	0	25	-1.0	-47.40	256.68	2.31	-45.09
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872567	0	33	-1.0	-42.67	281.04	2.77	-39.90
CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=NN1C	REAL250004872568	0	31	-1.0	-48.38	285.43	1.52	-46.86
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=N1	REAL250004872569	0	30	-1.0	-62.47	281.70	2.48	-59.99
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C1	REAL250004872570	0	31	-1.0	-49.86	286.90	4.05	-45.81
CCOCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872571	0	28	-1.0	-46.93	262.43	1.20	-45.73
CC(C)=CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872572	0	28	-1.0	-56.01	256.00	2.62	-53.39
CC(C)CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872573	0	33	-1.0	-44.28	288.41	3.04	-41.24
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=N1	REAL250004872574	0	28	-1.0	-57.27	268.65	1.46	-55.81
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC=CCC1	REAL250004872575	0	32	-1.0	-44.99	281.85	3.41	-41.58
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C(C)O1	REAL250004872576	0	31	-1.0	-48.07	288.13	2.87	-45.20
N#CCSCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872577	0	26	-1.0	-47.66	271.73	2.04	-45.62
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872578	0	29	-1.0	-60.94	271.24	3.10	-57.84
COC(=O)NCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872579	0	29	-1.0	-40.89	277.35	-1.93	-42.82
CSC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872580	0	28	-1.0	-56.22	268.22	2.39	-53.83
CCSCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872581	0	31	-1.0	-42.28	294.05	3.10	-39.18
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL250004872582	0	31	-1.0	-48.83	291.31	2.88	-45.95
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C1	REAL250004872583	0	31	-1.0	-52.62	288.76	1.40	-51.22
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872584	0	35	-1.0	-56.29	304.53	2.47	-53.82
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1COCCO1	REAL250004872585	0	30	-1.0	-46.31	272.97	0.25	-46.06
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872586	0	30	-1.0	-42.48	281.97	2.66	-39.82
COCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872587	0	31	-1.0	-45.94	283.02	0.81	-45.13
CCOC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872588	0	31	-1.0	-57.24	281.41	2.29	-54.95
CCOCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872589	0	34	-1.0	-45.90	304.88	1.78	-44.12
CC(C)OCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872590	0	34	-1.0	-42.76	303.65	1.76	-41.00
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872591	0	29	-1.0	-63.63	269.59	2.22	-61.41
O=C(COCC1CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872592	0	32	-1.0	-57.11	292.86	3.18	-53.93
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=C1	REAL250004872593	0	31	-1.0	-59.55	284.97	4.43	-55.12
O=C(CC1CCCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872594	0	34	-1.0	-54.72	290.47	4.00	-50.72
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872595	0	28	-1.0	-43.84	277.85	2.90	-40.94
CC1CC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872596	0	28	-1.0	-46.29	259.76	2.43	-43.86
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872597	0	39	-1.0	-54.77	325.70	4.91	-49.86
CCC(CC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872598	0	33	-1.0	-44.37	282.66	3.51	-40.86
CCCCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872599	0	36	-1.0	-43.98	313.84	4.08	-39.90
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872600	0	31	-1.0	-51.71	288.36	-0.69	-52.40
O=C(CC1CCCO1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872601	0	32	-1.0	-49.78	283.89	1.93	-47.85
CCOC1CC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872602	0	32	-1.0	-44.10	293.94	1.66	-42.44
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872603	0	29	-1.0	-40.86	271.88	1.98	-38.88
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872604	0	31	-1.0	-52.00	285.54	-0.11	-52.11
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL250004872605	0	28	-1.0	-48.98	269.82	2.10	-46.88
C=CCSCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872606	0	29	-1.0	-45.34	285.19	2.86	-42.48
CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)OC=C1	REAL250004872607	0	28	-1.0	-58.95	264.55	2.31	-56.64
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)N1C	REAL250004872608	0	32	-1.0	-50.44	286.45	3.59	-46.85
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872609	0	31	-1.0	-54.09	288.77	3.28	-50.81
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872610	0	30	-1.0	-43.48	286.64	2.14	-41.34
O=C(COC1CCCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872611	0	35	-1.0	-47.89	307.12	3.27	-44.62
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872612	0	34	-1.0	-51.65	306.13	0.71	-50.94
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872613	0	31	-1.0	-53.75	289.02	2.33	-51.42
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872614	0	31	-1.0	-45.68	283.93	0.96	-44.72
CC(C)SCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872615	0	31	-1.0	-45.88	290.65	2.93	-42.95
CSCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872616	0	25	-1.0	-45.42	250.91	1.41	-44.01
CCC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872617	0	30	-1.0	-54.28	265.28	2.67	-51.61
CSCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872618	0	28	-1.0	-42.00	272.58	2.21	-39.79
CC(C)(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872619	0	30	-1.0	-54.42	267.04	2.57	-51.85
CCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872620	0	30	-1.0	-44.29	270.85	2.52	-41.77
CCCCCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872621	0	39	-1.0	-44.00	335.34	4.87	-39.13
O=C(CC1CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872622	0	28	-1.0	-44.77	258.80	2.51	-42.26
CCCSCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872623	0	31	-1.0	-45.36	293.88	3.10	-42.26
CC(=CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004872624	0	32	-1.0	-56.16	284.23	4.09	-52.07
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872625	0	32	-1.0	-57.49	281.33	3.95	-53.54
COC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872626	0	28	-1.0	-56.81	259.55	1.33	-55.48
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C1	REAL250004872627	0	31	-1.0	-45.16	285.46	2.09	-43.07
CCOC(CC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872628	0	34	-1.0	-56.21	302.43	3.15	-53.06
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872629	0	37	-1.0	-57.64	323.01	3.77	-53.87
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872630	0	34	-1.0	-55.45	299.27	4.17	-51.28
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872631	0	27	-1.0	-59.60	269.38	-1.92	-61.52
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872632	0	35	-1.0	-57.62	312.85	3.90	-53.72
COC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872633	0	28	-1.0	-56.81	259.55	1.33	-55.48
CC(CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004872634	0	34	-1.0	-53.55	294.68	4.18	-49.37
CC(C)OCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872635	0	31	-1.0	-47.31	282.70	1.93	-45.38
C=CCCOCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872636	0	32	-1.0	-46.53	296.74	2.56	-43.97
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CNC(=O)C1	REAL250004872637	0	29	-1.0	-41.95	268.39	-1.45	-43.40
CCCOCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872638	0	31	-1.0	-46.99	283.92	2.00	-44.99
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872639	0	37	-1.0	-56.89	324.40	3.86	-53.03
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872640	0	37	-1.0	-46.66	322.99	3.29	-43.37
COCCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872641	0	34	-1.0	-43.70	304.52	1.59	-42.11
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872642	0	35	-1.0	-56.89	315.72	3.65	-53.24
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)S1	REAL250004872643	0	27	-1.0	-56.28	272.34	1.56	-54.72
CCC(OC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872644	0	31	-1.0	-55.38	280.89	2.16	-53.22
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872645	0	28	-1.0	-54.38	263.08	1.76	-52.62
CN1C=C(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=N1	REAL250004872646	0	31	-1.0	-47.73	290.68	1.75	-45.98
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872647	0	33	-1.0	-55.34	281.26	3.06	-52.28
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCCCC1	REAL250004872648	0	37	-1.0	-45.61	301.10	4.01	-41.60
COC(C)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872649	0	31	-1.0	-46.06	280.66	1.53	-44.53
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCOCC1	REAL250004872650	0	35	-1.0	-47.00	291.83	1.83	-45.17
CCCC(C)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872651	0	36	-1.0	-43.82	305.81	3.73	-40.09
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872652	0	39	-1.0	-43.94	323.20	4.25	-39.69
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCOC1	REAL250004872653	0	32	-1.0	-43.54	281.05	1.13	-42.41
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CSC=N1	REAL250004872654	0	24	-1.0	-54.15	248.14	0.55	-53.60
CCC=C(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872655	0	31	-1.0	-57.23	275.60	3.45	-53.78
CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)N=CO1	REAL250004872656	0	27	-1.0	-59.17	261.07	-0.98	-60.15
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCC1	REAL250004872657	0	34	-1.0	-56.31	289.00	3.76	-52.55
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=COC=N1	REAL250004872658	0	24	-1.0	-49.16	242.74	-2.20	-51.36
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872659	0	35	-1.0	-55.22	302.51	4.59	-50.63
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872660	0	39	-1.0	-44.42	326.08	4.21	-40.21
CCC(CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C(C)C	REAL250004872661	0	39	-1.0	-44.72	314.50	3.89	-40.83
COCC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872662	0	31	-1.0	-51.95	279.99	1.13	-50.82
C=CCOCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872663	0	29	-1.0	-46.99	275.33	1.77	-45.22
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872664	0	31	-1.0	-49.37	288.02	1.64	-47.73
CCN1C=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=N1	REAL250004872665	0	31	-1.0	-57.48	290.17	2.35	-55.13
CCCCOCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872666	0	34	-1.0	-46.70	305.42	2.78	-43.92
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872667	0	35	-1.0	-43.75	298.76	1.81	-41.94
CSCC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872668	0	31	-1.0	-51.94	289.75	3.17	-48.77
C=CCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872669	0	28	-1.0	-43.79	262.16	2.30	-41.49
CC1CCCC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004872670	0	37	-1.0	-46.04	304.33	3.92	-42.12
O=C(CCC1CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872671	0	31	-1.0	-44.26	280.96	3.31	-40.95
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872672	0	33	-1.0	-53.49	281.17	3.20	-50.29
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCSCC1	REAL250004872673	0	32	-1.0	-52.18	288.18	3.66	-48.52
CC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C(C)(C)C	REAL250004872674	0	36	-1.0	-52.53	293.07	3.51	-49.02
COC(C)(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872675	0	31	-1.0	-58.00	273.05	1.78	-56.22
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC2CCC1O2	REAL250004872676	0	33	-1.0	-49.74	285.76	1.44	-48.30
CCCC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872677	0	33	-1.0	-54.71	286.78	3.42	-51.29
CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)N=NN1C	REAL250004872678	0	30	-1.0	-50.21	280.51	0.02	-50.19
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872679	0	36	-1.0	-44.53	304.58	3.43	-41.10
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC=CC1	REAL250004872680	0	29	-1.0	-54.79	262.14	3.14	-51.65
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)N=CO1	REAL250004872681	0	30	-1.0	-49.67	282.21	-0.63	-50.30
O=C(CC1CCOC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872682	0	32	-1.0	-53.76	280.97	1.41	-52.35
CC1CCC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004872683	0	37	-1.0	-55.39	309.63	4.53	-50.86
CC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1=CC=CO1	REAL250004872684	0	31	-1.0	-47.84	288.70	3.17	-44.67
O=C(CC1CCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872685	0	31	-1.0	-54.52	274.52	3.44	-51.08
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872686	0	36	-1.0	-42.73	295.27	3.25	-39.48
CCC=CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872687	0	28	-1.0	-56.23	261.28	2.75	-53.48
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872688	0	30	-1.0	-55.07	275.46	2.61	-52.46
CC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCC1	REAL250004872689	0	37	-1.0	-55.07	308.07	4.51	-50.56
CCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004872690	0	31	-1.0	-50.23	281.57	2.89	-47.34
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872691	0	28	-1.0	-47.28	273.55	2.88	-44.40
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL250004872692	0	31	-1.0	-49.50	287.71	2.74	-46.76
O=C(CCC1CCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872693	0	34	-1.0	-54.08	296.35	4.22	-49.86
C=CCOCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872694	0	35	-1.0	-46.06	317.78	2.35	-43.71
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=COCC1	REAL250004872695	0	27	-1.0	-56.27	254.37	1.26	-55.01
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872696	0	27	-1.0	-39.48	267.48	2.14	-37.34
CC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004872697	0	31	-1.0	-44.57	278.32	3.09	-41.48
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872698	0	31	-1.0	-45.32	290.00	2.72	-42.60
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872699	0	39	-1.0	-53.56	314.73	4.42	-49.14
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872700	0	30	-1.0	-60.74	276.10	2.49	-58.25
CCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004872701	0	34	-1.0	-49.79	289.61	3.48	-46.31
CC1(C)C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1(C)C	REAL250004872702	0	37	-1.0	-55.62	306.55	4.29	-51.33
CCOCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872703	0	31	-1.0	-42.48	283.38	1.01	-41.47
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872704	0	35	-1.0	-53.28	303.30	2.19	-51.09
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004872705	0	31	-1.0	-46.54	273.22	2.79	-43.75
C=CCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872706	0	31	-1.0	-44.27	283.66	3.08	-41.19
O=C(COC1CCOC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872707	0	33	-1.0	-50.31	297.88	0.65	-49.66
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC12CCCC2	REAL250004872708	0	35	-1.0	-47.56	303.42	4.14	-43.42
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC(F)(F)C1	REAL250004872709	0	28	-1.0	-49.44	266.61	2.83	-46.61
CCCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004872710	0	34	-1.0	-47.61	302.28	3.71	-43.90
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872711	0	39	-1.0	-56.58	313.14	4.01	-52.57
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CCCC1	REAL250004872712	0	29	-1.0	-48.10	265.89	2.88	-45.22
CN1C=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C1	REAL250004872713	0	29	-1.0	-63.62	273.42	3.29	-60.33
O=C(C=C1CCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872714	0	29	-1.0	-47.87	267.03	2.96	-44.91
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872715	0	35	-1.0	-58.32	300.73	3.24	-55.08
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCO1	REAL250004872716	0	32	-1.0	-56.30	281.26	1.53	-54.77
CCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)COC1	REAL250004872717	0	32	-1.0	-46.12	283.06	0.88	-45.24
COCC(C)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872718	0	34	-1.0	-45.15	299.02	1.42	-43.73
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872719	0	30	-1.0	-45.62	282.70	2.17	-43.45
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCNC(=O)C1	REAL250004872720	0	32	-1.0	-54.28	285.66	-0.07	-54.35
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872721	0	30	-1.0	-45.88	276.77	2.18	-43.70
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872722	0	34	-1.0	-46.41	292.05	3.51	-42.90
CC=C(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872723	0	28	-1.0	-57.33	255.93	2.72	-54.61
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC12CCC2	REAL250004872724	0	32	-1.0	-46.77	285.69	3.68	-43.09
CCC(CC)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872725	0	36	-1.0	-44.54	302.34	3.57	-40.97
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CN=CC(F)=C1	REAL250004872726	0	27	-1.0	-51.25	265.02	2.04	-49.21
CCCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004872727	0	37	-1.0	-58.59	316.69	4.21	-54.38
CCC(=CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)CC	REAL250004872728	0	34	-1.0	-55.30	296.37	4.10	-51.20
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C1	REAL250004872729	0	30	-1.0	-56.48	280.05	2.60	-53.88
CC1CCC(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004872730	0	37	-1.0	-44.80	311.59	4.20	-40.60
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004872731	0	35	-1.0	-57.52	302.95	4.59	-52.93
CC(C)C1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004872732	0	34	-1.0	-56.83	299.50	3.94	-52.89
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCSC1	REAL250004872733	0	29	-1.0	-40.99	270.70	2.56	-38.43
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872734	0	30	-1.0	-57.76	282.02	2.58	-55.18
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872734	1	30	-1.0	-49.92	283.88	1.78	-48.14
CC1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004872735	0	31	-1.0	-45.74	275.51	2.91	-42.83
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004872736	0	28	-1.0	-49.20	253.46	2.74	-46.46
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C1	REAL250004872737	0	31	-1.0	-60.68	288.18	3.11	-57.57
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872738	0	33	-1.0	-51.44	298.41	2.68	-48.76
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872739	0	35	-1.0	-44.15	312.05	4.49	-39.66
CSC=CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872740	0	26	-1.0	-55.07	262.26	2.29	-52.78
CCC1CCC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL250004872741	0	35	-1.0	-50.01	306.09	3.01	-47.00
CCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCC1	REAL250004872742	0	37	-1.0	-55.27	305.33	4.83	-50.44
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C(C1CC1)C1CC1	REAL250004872743	0	35	-1.0	-45.39	309.68	4.57	-40.82
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872744	0	31	-1.0	-45.57	274.98	2.91	-42.66
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)N=C1	REAL250004872745	0	30	-1.0	-61.78	281.52	2.52	-59.26
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL250004872746	0	31	-1.0	-47.72	290.53	2.92	-44.80
CCCC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C(C)C	REAL250004872747	0	39	-1.0	-53.11	317.13	5.15	-47.96
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872748	0	39	-1.0	-44.62	325.60	5.06	-39.56
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872749	0	34	-1.0	-52.46	298.64	1.77	-50.69
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872750	0	28	-1.0	-46.62	268.62	2.09	-44.53
CSC(C)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872751	0	31	-1.0	-46.19	288.41	2.75	-43.44
COCCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004872752	0	35	-1.0	-46.94	312.79	2.17	-44.77
CCC(SC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872753	0	31	-1.0	-52.48	289.84	3.13	-49.35
CC1(OCC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004872754	0	35	-1.0	-58.38	303.81	3.41	-54.97
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCCO1	REAL250004872755	0	32	-1.0	-48.74	282.10	2.24	-46.50
CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004872756	0	32	-1.0	-57.30	280.91	3.89	-53.41
CCC(C)OCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872757	0	34	-1.0	-47.59	303.46	2.74	-44.85
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872758	0	31	-1.0	-55.18	273.72	3.31	-51.87
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C12CCC(CC1)C2	REAL250004872759	0	35	-1.0	-47.83	296.47	3.79	-44.04
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCCS1	REAL250004872760	0	32	-1.0	-57.95	289.55	3.67	-54.28
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)COC1	REAL250004872761	0	29	-1.0	-42.40	265.10	0.09	-42.31
CC1CCCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872762	0	34	-1.0	-46.45	291.15	3.46	-42.99
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872763	0	34	-1.0	-47.84	296.73	2.33	-45.51
COCCCC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872764	0	37	-1.0	-53.52	320.45	2.50	-51.02
C#CCCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872765	0	32	-1.0	-44.16	298.13	3.82	-40.34
COCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004872766	0	32	-1.0	-51.18	276.32	2.52	-48.66
CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)OC=N1	REAL250004872767	0	27	-1.0	-55.64	259.34	-1.04	-56.68
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL250004872768	0	30	-1.0	-56.63	281.33	-0.30	-56.93
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872769	0	24	-1.0	-38.49	259.68	2.14	-36.35
CC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)=C1CCCC1	REAL250004872770	0	35	-1.0	-48.73	301.19	4.32	-44.41
C#CCOCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872771	0	30	-1.0	-43.23	289.16	1.56	-41.67
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872772	0	39	-1.0	-54.18	313.27	4.31	-49.87
CC1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCO1	REAL250004872773	0	35	-1.0	-55.25	301.04	2.26	-52.99
CC1CCC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004872774	0	34	-1.0	-45.90	291.51	3.48	-42.42
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CC=[N+]([O-])C=C1	REAL250004872775	0	28	-1.0	-45.20	272.90	1.98	-43.22
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CN=CN=C1	REAL250004872776	0	26	-1.0	-50.65	253.71	1.77	-48.88
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872777	0	36	-1.0	-46.66	298.44	3.14	-43.52
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC12CCOC2	REAL250004872778	0	33	-1.0	-44.28	291.79	1.67	-42.61
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CCOCC1	REAL250004872779	0	30	-1.0	-56.89	271.32	1.56	-55.33
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004872780	0	31	-1.0	-46.80	281.55	2.96	-43.84
CC#CCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872781	0	32	-1.0	-46.70	298.46	4.00	-42.70
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCOC1	REAL250004872782	0	32	-1.0	-56.96	279.61	1.22	-55.74
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1C=CCCC1	REAL250004872783	0	32	-1.0	-45.51	281.49	3.42	-42.09
O=C(CN1CCOCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872784	0	34	-1.0	-53.60	293.09	-0.68	-54.28
COC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004872785	0	32	-1.0	-55.39	283.42	1.38	-54.01
CC(=O)NCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872786	0	28	-1.0	-42.42	266.51	-1.34	-43.76
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872787	0	27	-1.0	-50.42	266.34	1.91	-48.51
CN1CCOCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872788	0	34	-1.0	-48.00	291.45	-1.00	-49.00
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCOC1	REAL250004872789	0	35	-1.0	-57.32	294.86	2.02	-55.30
C#CCCCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872790	0	35	-1.0	-45.85	319.63	4.60	-41.25
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004872791	0	37	-1.0	-45.87	312.11	3.98	-41.89
COC(C)CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872792	0	34	-1.0	-45.52	302.57	1.59	-43.93
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872793	0	36	-1.0	-54.15	299.36	3.83	-50.32
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872794	0	37	-1.0	-45.97	325.15	2.52	-43.45
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872795	0	32	-1.0	-54.05	287.82	1.35	-52.70
C=CCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004872796	0	35	-1.0	-46.01	295.53	4.27	-41.74
COC1(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004872797	0	35	-1.0	-47.72	301.08	1.95	-45.77
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872798	0	35	-1.0	-47.70	294.24	2.51	-45.19
C#CCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872799	0	29	-1.0	-45.57	276.63	3.04	-42.53
CC1(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004872800	0	31	-1.0	-44.31	278.85	2.99	-41.32
CCC(C)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872801	0	33	-1.0	-43.91	284.31	2.97	-40.94
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCCC1	REAL250004872802	0	37	-1.0	-48.93	300.33	4.16	-44.77
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872803	0	28	-1.0	-56.20	258.51	2.84	-53.36
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872804	0	30	-1.0	-48.96	282.91	2.37	-46.59
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004872805	0	32	-1.0	-46.09	295.89	0.77	-45.32
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=CO1	REAL250004872806	0	28	-1.0	-49.35	270.13	2.11	-47.24
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872807	0	28	-1.0	-61.40	265.68	0.81	-60.59
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872808	0	37	-1.0	-55.75	305.49	4.40	-51.35
CC1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CO1	REAL250004872809	0	32	-1.0	-52.05	281.52	1.46	-50.59
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872810	0	30	-1.0	-52.25	269.09	2.74	-49.51
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872811	0	31	-1.0	-44.67	283.14	2.26	-42.41
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CCCCCC1	REAL250004872812	0	35	-1.0	-58.35	293.45	4.51	-53.84
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872813	0	28	-1.0	-45.96	268.60	1.92	-44.04
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872814	0	30	-1.0	-53.04	282.82	1.12	-51.92
COC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C(C)C	REAL250004872815	0	34	-1.0	-54.82	295.23	3.28	-51.54
CN1CCC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1=O	REAL250004872816	0	32	-1.0	-61.46	287.69	1.35	-60.11
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872817	0	37	-1.0	-56.26	305.49	4.21	-52.05
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CNC(=O)C1	REAL250004872818	0	32	-1.0	-49.24	287.76	-0.91	-50.15
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1(F)CCCC1	REAL250004872819	0	31	-1.0	-54.17	275.81	3.26	-50.91
CCC1=NC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=CO1	REAL250004872820	0	30	-1.0	-48.99	286.22	-0.69	-49.68
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872821	0	28	-1.0	-46.28	259.76	2.44	-43.84
O=C(CC1C=CCCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872822	0	35	-1.0	-56.45	298.75	4.50	-51.95
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872823	0	32	-1.0	-53.33	294.05	2.44	-50.89
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872824	0	37	-1.0	-45.35	311.94	4.17	-41.18
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CC=NC=N1	REAL250004872825	0	26	-1.0	-45.76	256.32	1.29	-44.47
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC(F)C1	REAL250004872826	0	31	-1.0	-47.31	277.89	2.96	-44.35
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1(F)CCC1	REAL250004872827	0	28	-1.0	-53.95	259.27	2.70	-51.25
CCOCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004872828	0	35	-1.0	-54.40	316.11	2.19	-52.21
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL250004872829	0	35	-1.0	-58.82	297.13	3.15	-55.67
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872830	0	39	-1.0	-56.20	318.69	4.29	-51.91
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1C[C@@H]1C(F)F	REAL250004872831	0	28	-1.0	-55.04	269.75	3.06	-51.98
CCCCC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872832	0	36	-1.0	-54.47	308.28	4.21	-50.26
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872833	0	27	-1.0	-49.32	252.00	0.21	-49.11
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCOCC1	REAL250004872834	0	35	-1.0	-44.50	292.61	1.64	-42.86
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872835	0	34	-1.0	-47.16	290.40	2.07	-45.09
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=NC=CS1	REAL250004872836	0	24	-1.0	-56.72	250.68	0.73	-55.99
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872837	0	31	-1.0	-36.88	280.33	2.39	-34.49
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872838	0	34	-1.0	-53.64	289.64	1.62	-52.02
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)[NH+](C)C	REAL250004872839	0	39	0.0	-45.00	309.06	4.01	-40.99
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)N(C)C	REAL250004872839	1	38	-1.0	-45.80	300.90	1.33	-44.47
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=CO1	REAL250004872840	0	31	-1.0	-57.90	286.47	3.21	-54.69
O=C(CC1CCCOC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872841	0	35	-1.0	-46.21	298.69	1.83	-44.38
CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=CN1C	REAL250004872842	0	32	-1.0	-53.69	289.85	3.33	-50.36
CC1COCCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872843	0	35	-1.0	-45.39	286.07	2.05	-43.34
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=NS1	REAL250004872844	0	27	-1.0	-59.55	271.19	1.94	-57.61
CSC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004872845	0	32	-1.0	-53.79	297.55	3.31	-50.48
O=C(CCC(F)F)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872846	0	27	-1.0	-43.46	262.01	2.01	-41.45
CC=C(CC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872847	0	31	-1.0	-54.71	276.64	3.54	-51.17
O=C(CC1OCCCO1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872848	0	33	-1.0	-46.64	293.19	1.31	-45.33
O=C(CC1OCCO1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872849	0	30	-1.0	-56.79	273.74	0.81	-55.98
COC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004872850	0	32	-1.0	-47.22	292.98	2.49	-44.73
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=CC=N1	REAL250004872851	0	30	-1.0	-45.67	282.26	2.21	-43.46
CC(C)(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C(F)F	REAL250004872852	0	30	-1.0	-50.18	276.67	2.76	-47.42
COC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCC1	REAL250004872853	0	35	-1.0	-55.77	299.39	2.06	-53.71
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872854	0	37	-1.0	-57.67	312.35	3.25	-54.42
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872855	0	32	-1.0	-53.69	280.96	1.41	-52.28
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=C(Cl)OC=C1	REAL250004872856	0	25	-1.0	-47.04	262.91	1.84	-45.20
CSC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004872857	0	29	-1.0	-54.82	285.41	2.71	-52.11
CCC(C)CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872858	0	36	-1.0	-44.33	306.64	3.69	-40.64
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872859	0	35	-1.0	-52.23	303.59	2.28	-49.95
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872860	0	32	-1.0	-47.18	292.21	1.34	-45.84
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004872861	0	34	-1.0	-54.92	288.29	3.56	-51.36
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=CS1	REAL250004872862	0	28	-1.0	-58.62	277.28	3.46	-55.16
CC1=COC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C1C	REAL250004872863	0	31	-1.0	-49.00	286.00	2.56	-46.44
O=C(COC(F)F)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872864	0	25	-1.0	-45.03	252.17	0.59	-44.44
COCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004872865	0	35	-1.0	-48.84	304.61	2.44	-46.40
CN1N=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=N1	REAL250004872866	0	27	-1.0	-47.02	264.23	-0.58	-47.60
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872867	0	31	-1.0	-49.90	292.08	2.72	-47.18
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC=CCC1	REAL250004872868	0	35	-1.0	-45.33	298.24	3.77	-41.56
CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=CS1	REAL250004872869	0	28	-1.0	-56.70	272.36	3.36	-53.34
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872870	0	35	-1.0	-54.45	298.06	4.66	-49.79
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872871	0	31	-1.0	-56.26	279.93	3.60	-52.66
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1(F)F	REAL250004872872	0	25	-1.0	-44.61	249.87	1.95	-42.66
CC(C)(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC1	REAL250004872873	0	37	-1.0	-46.89	306.95	3.87	-43.02
O=C(CSC(F)F)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872874	0	25	-1.0	-43.44	264.07	1.81	-41.63
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872875	0	37	-1.0	-46.36	321.90	4.52	-41.84
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872876	0	33	-1.0	-45.15	295.21	1.62	-43.53
CC(C)CCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872877	0	36	-1.0	-44.34	309.91	3.81	-40.53
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=NSC=C1	REAL250004872878	0	24	-1.0	-48.92	250.48	0.73	-48.19
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872879	0	37	-1.0	-46.84	311.76	4.17	-42.67
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872880	0	30	-1.0	-59.17	287.19	2.84	-56.33
CCC(C)=CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872881	0	31	-1.0	-55.64	277.77	3.39	-52.25
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872882	0	33	-1.0	-48.69	297.59	1.66	-47.03
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872883	0	37	-1.0	-47.66	306.11	3.82	-43.84
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872884	0	31	-1.0	-54.04	275.80	2.97	-51.07
O=C(CSC1CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872885	0	29	-1.0	-54.88	281.72	3.53	-51.35
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1C[C@@H]1C1CC1	REAL250004872886	0	32	-1.0	-46.63	292.06	4.01	-42.62
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=N1	REAL250004872887	0	30	-1.0	-47.19	286.04	0.26	-46.93
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872888	0	33	-1.0	-52.04	303.51	-2.05	-54.09
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872889	0	34	-1.0	-54.98	296.19	3.67	-51.31
CCC1CC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872890	0	31	-1.0	-45.54	275.68	3.14	-42.40
CC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C(C)(F)F	REAL250004872891	0	30	-1.0	-59.40	274.71	2.79	-56.61
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872892	0	30	-1.0	-41.08	278.79	0.93	-40.15
N#CCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872893	0	28	-1.0	-47.95	270.20	2.26	-45.69
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C(F)=C1CCCC1	REAL250004872894	0	32	-1.0	-55.23	287.35	4.02	-51.21
N#CC1(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004872895	0	29	-1.0	-61.22	274.60	2.96	-58.26
CC1=CSC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C1	REAL250004872896	0	28	-1.0	-57.40	277.06	3.37	-54.03
CCCC(OC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872897	0	34	-1.0	-57.12	297.72	2.78	-54.34
CN1C=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=N1	REAL250004872898	0	28	-1.0	-65.38	268.10	1.43	-63.95
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=C(F)C=CS1	REAL250004872899	0	25	-1.0	-51.58	261.77	2.37	-49.21
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872900	0	37	-1.0	-54.28	314.07	2.28	-52.00
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872901	0	34	-1.0	-56.05	301.42	4.38	-51.67
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CN=CS1	REAL250004872902	0	24	-1.0	-48.72	248.58	0.79	-47.93
COC(C)(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004872903	0	35	-1.0	-45.87	300.02	2.91	-42.96
CC1=NC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C(C)O1	REAL250004872904	0	30	-1.0	-59.80	281.49	-0.29	-60.09
O=C(CCCC1CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872905	0	34	-1.0	-44.33	302.47	4.09	-40.24
CC(C)(CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004872906	0	37	-1.0	-42.49	304.75	4.03	-38.46
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1(F)CCCCC1	REAL250004872907	0	34	-1.0	-48.26	291.73	3.82	-44.44
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCSC1	REAL250004872908	0	32	-1.0	-42.90	289.84	3.26	-39.64
CC1CC1CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872909	0	31	-1.0	-54.53	278.92	3.59	-50.94
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)N=N1	REAL250004872910	0	27	-1.0	-49.38	264.84	-0.43	-49.81
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872911	0	28	-1.0	-48.44	261.52	2.77	-45.67
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872912	0	32	-1.0	-53.64	290.50	3.66	-49.98
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872913	0	37	-1.0	-57.11	314.94	2.13	-54.98
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1(F)CCOC1	REAL250004872914	0	29	-1.0	-52.79	266.81	0.68	-52.11
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1(CCF)CC1	REAL250004872915	0	31	-1.0	-45.21	285.72	3.25	-41.96
CC(C)(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004872916	0	34	-1.0	-46.53	291.44	3.41	-43.12
CC1(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCC1	REAL250004872917	0	37	-1.0	-43.80	305.56	4.00	-39.80
N#CCCCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872918	0	34	-1.0	-49.51	313.20	3.82	-45.69
CCOC1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004872919	0	35	-1.0	-44.93	309.79	2.22	-42.71
CC1CC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004872920	0	35	-1.0	-57.81	300.31	4.57	-53.24
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)N=N1	REAL250004872921	0	29	-1.0	-59.66	276.76	1.38	-58.28
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004872922	0	33	-1.0	-50.02	286.11	1.40	-48.62
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872923	0	39	-1.0	-43.93	331.41	4.59	-39.34
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCCO1	REAL250004872924	0	35	-1.0	-45.06	295.51	1.88	-43.18
CC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC1	REAL250004872925	0	34	-1.0	-45.16	294.51	3.60	-41.56
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872926	0	37	-1.0	-48.19	313.54	2.98	-45.21
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872927	0	31	-1.0	-65.60	286.55	2.09	-63.51
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872928	0	39	-1.0	-55.01	321.48	4.61	-50.40
CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)N(C)N=C1	REAL250004872929	0	31	-1.0	-54.90	284.11	2.00	-52.90
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872930	0	37	-1.0	-43.36	312.64	1.98	-41.38
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC(F)CC1	REAL250004872931	0	34	-1.0	-51.97	295.16	4.00	-47.97
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004872932	0	27	-1.0	-40.58	267.33	2.12	-38.46
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC2C=CC1C2	REAL250004872933	0	33	-1.0	-46.25	286.35	3.73	-42.52
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872934	0	37	-1.0	-55.91	319.47	3.47	-52.44
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC2CC2C1	REAL250004872935	0	35	-1.0	-48.48	294.11	4.52	-43.96
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC12CC2	REAL250004872936	0	29	-1.0	-46.72	270.82	3.23	-43.49
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1(F)F	REAL250004872937	0	28	-1.0	-45.32	268.98	2.62	-42.70
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C(F)=C1CCC1	REAL250004872938	0	29	-1.0	-45.77	273.34	3.03	-42.74
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872939	0	37	-1.0	-44.49	299.68	3.85	-40.64
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCC(F)C1	REAL250004872940	0	34	-1.0	-45.77	296.39	3.61	-42.16
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1F	REAL250004872941	0	28	-1.0	-50.37	262.76	2.54	-47.83
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872942	0	34	-1.0	-53.34	291.88	3.49	-49.85
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC2(CCC2)C1	REAL250004872943	0	35	-1.0	-55.81	302.20	4.52	-51.29
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=N1	REAL250004872944	0	31	-1.0	-65.90	289.41	2.30	-63.60
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1(F)CC1	REAL250004872945	0	25	-1.0	-53.71	243.79	2.21	-51.50
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872946	0	35	-1.0	-46.41	307.19	4.26	-42.15
COC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004872947	0	29	-1.0	-55.93	273.19	0.54	-55.39
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC(=O)C1	REAL250004872948	0	30	-1.0	-45.62	271.82	2.30	-43.32
COCC1(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004872949	0	35	-1.0	-46.62	310.65	2.17	-44.45
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=N1	REAL250004872950	0	31	-1.0	-53.96	289.90	1.73	-52.23
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1(CF)CCC1	REAL250004872951	0	31	-1.0	-47.80	277.67	3.16	-44.64
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL250004872952	0	29	-1.0	-45.86	280.90	1.76	-44.10
N#CCCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872953	0	31	-1.0	-44.93	291.70	3.04	-41.89
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1(CF)CC1	REAL250004872954	0	28	-1.0	-45.38	258.18	2.83	-42.55
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004872955	0	37	-1.0	-45.51	310.87	4.13	-41.38
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1C[C@H]1C1CCC1	REAL250004872956	0	35	-1.0	-47.02	308.08	4.50	-42.52
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@]12C[C@H]1COC2	REAL250004872957	0	30	-1.0	-44.05	274.60	1.02	-43.03
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872958	0	36	-1.0	-55.67	302.76	3.83	-51.84
CC(=CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C(C)(C)C	REAL250004872959	0	37	-1.0	-56.38	310.61	4.29	-52.09
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC2CC2C1	REAL250004872960	0	32	-1.0	-55.37	280.90	4.00	-51.37
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCC2CC21	REAL250004872961	0	35	-1.0	-56.52	295.30	4.49	-52.03
CC1=C(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)OC=C1	REAL250004872962	0	31	-1.0	-56.64	287.93	3.14	-53.50
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872963	0	34	-1.0	-46.13	292.62	3.22	-42.91
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872964	0	35	-1.0	-58.88	294.21	3.32	-55.56
O=C(COCC(F)F)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872965	0	28	-1.0	-52.43	275.44	1.50	-50.93
CCCC=CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872966	0	31	-1.0	-56.15	282.78	3.53	-52.62
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=NC=CC=C1F	REAL250004872967	0	27	-1.0	-65.46	264.63	1.93	-63.53
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872968	0	28	-1.0	-49.18	267.09	1.93	-47.25
COCC(OC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872969	0	32	-1.0	-55.24	290.05	0.79	-54.45
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872970	0	37	-1.0	-57.37	323.84	3.91	-53.46
COC1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004872971	0	32	-1.0	-45.07	287.93	1.25	-43.82
CCOC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004872972	0	35	-1.0	-56.64	310.75	4.04	-52.60
CC(CF)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872973	0	27	-1.0	-48.90	253.13	2.15	-46.75
O=C(CC1=CSC=N1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872974	0	27	-1.0	-58.56	270.13	1.52	-57.04
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1COC(=O)N1	REAL250004872975	0	27	-1.0	-52.44	259.06	-2.03	-54.47
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872976	0	31	-1.0	-53.84	287.48	3.90	-49.94
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872976	1	32	0.0	-42.54	292.15	4.02	-38.52
CCOC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004872977	0	35	-1.0	-57.27	304.79	3.13	-54.14
COC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC1	REAL250004872978	0	35	-1.0	-46.99	306.90	3.17	-43.82
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004872979	0	30	-1.0	-45.54	274.01	1.15	-44.39
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004872980	0	32	-1.0	-55.39	281.05	3.99	-51.40
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC2(CC2)C1	REAL250004872981	0	32	-1.0	-55.30	285.71	4.05	-51.25
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872982	0	31	-1.0	-48.37	289.84	1.87	-46.50
CCOC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C(C)C	REAL250004872983	0	37	-1.0	-58.91	318.93	3.34	-55.57
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872984	0	34	-1.0	-52.50	298.07	0.08	-52.42
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872985	0	27	-1.0	-43.42	261.95	1.31	-42.11
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872986	0	30	-1.0	-52.29	282.21	2.43	-49.86
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872987	0	34	-1.0	-51.66	299.21	0.52	-51.14
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1CCC(=O)O1	REAL250004872988	0	28	-1.0	-56.12	264.95	2.52	-53.60
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872989	0	30	-1.0	-44.78	280.02	0.23	-44.55
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C12CC1CCCC2	REAL250004872990	0	35	-1.0	-58.02	295.98	4.49	-53.53
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872991	0	34	-1.0	-58.46	294.91	2.71	-55.75
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC(C2CC2)C1	REAL250004872992	0	35	-1.0	-46.87	306.81	4.42	-42.45
CC1C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1C1CC1	REAL250004872993	0	35	-1.0	-47.42	307.44	4.47	-42.95
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCC12CC2	REAL250004872994	0	35	-1.0	-47.27	301.54	4.04	-43.23
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872995	0	34	-1.0	-42.85	299.57	2.72	-40.13
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CC=CN=N1	REAL250004872996	0	26	-1.0	-59.58	255.12	0.77	-58.81
CC1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C(C)O1	REAL250004872997	0	35	-1.0	-52.91	302.81	2.23	-50.68
COCC=CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004872998	0	29	-1.0	-56.88	273.55	1.03	-55.85
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=CO1	REAL250004872999	0	26	-1.0	-42.32	269.03	1.81	-40.51
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873000	0	27	-1.0	-50.37	261.20	1.17	-49.20
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873001	0	35	-1.0	-46.85	310.73	4.61	-42.24
CN1N=NC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=N1	REAL250004873002	0	26	-1.0	-48.56	259.16	-1.03	-49.59
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL250004873003	0	30	-1.0	-56.88	284.04	-0.04	-56.92
CC1=COC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C1	REAL250004873004	0	28	-1.0	-48.54	269.80	1.97	-46.57
O=C(CC1CCNC1=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873005	0	32	-1.0	-58.77	286.86	0.45	-58.32
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873006	0	31	-1.0	-46.80	285.21	-1.22	-48.02
CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)NC=N1	REAL250004873007	0	28	-1.0	-46.78	264.61	1.30	-45.48
CCCC(CC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873008	0	36	-1.0	-54.32	304.20	4.14	-50.18
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1C2(CC2)C12CC2	REAL250004873009	0	33	-1.0	-48.15	303.30	4.72	-43.43
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC=CCC1	REAL250004873010	0	35	-1.0	-45.00	296.02	4.02	-40.98
C[C@@]1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC(=O)N1	REAL250004873011	0	32	-1.0	-51.85	287.75	-0.13	-51.98
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873012	0	35	-1.0	-45.00	312.47	4.77	-40.23
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873013	0	34	-1.0	-42.18	289.70	3.17	-39.01
O=C(COC1CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873014	0	29	-1.0	-57.38	271.55	2.38	-55.00
CC1COC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004873015	0	32	-1.0	-49.00	284.46	2.09	-46.91
C=C1CCC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004873016	0	35	-1.0	-45.01	302.38	3.96	-41.05
CC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCO1	REAL250004873017	0	35	-1.0	-50.60	299.67	2.71	-47.89
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1(C2CC2)CCC1	REAL250004873018	0	35	-1.0	-46.57	298.05	4.21	-42.36
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1(C2CC2)CC1	REAL250004873019	0	32	-1.0	-48.94	279.48	4.26	-44.68
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873020	0	31	-1.0	-60.98	292.28	2.82	-58.16
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873021	0	35	-1.0	-46.13	300.21	3.84	-42.29
C#CCSCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873022	0	27	-1.0	-46.67	278.15	2.82	-43.85
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=NC=CC=N1	REAL250004873023	0	26	-1.0	-58.58	253.91	1.02	-57.56
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1C2CCC(=O)C21	REAL250004873024	0	31	-1.0	-57.82	283.08	3.09	-54.73
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873025	0	35	-1.0	-50.73	307.29	2.52	-48.21
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873026	0	27	-1.0	-44.04	262.85	1.36	-42.68
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873027	0	29	-1.0	-42.40	278.79	1.12	-41.28
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@]12C[C@H]1CCC2	REAL250004873028	0	32	-1.0	-48.19	283.83	3.56	-44.63
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873029	0	35	-1.0	-45.12	299.81	4.12	-41.00
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=CCC1	REAL250004873030	0	32	-1.0	-45.45	283.26	3.29	-42.16
CCCCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004873031	0	37	-1.0	-47.42	322.12	4.67	-42.75
CC1=CC(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=NO1	REAL250004873032	0	30	-1.0	-52.10	284.05	2.15	-49.95
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C1	REAL250004873033	0	30	-1.0	-46.04	284.80	2.15	-43.89
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873034	0	34	-1.0	-43.15	299.40	3.54	-39.61
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873035	0	35	-1.0	-52.56	303.93	2.27	-50.29
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873036	0	32	-1.0	-54.38	286.49	1.34	-53.04
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CC=C(F)O1	REAL250004873037	0	25	-1.0	-42.56	254.35	1.40	-41.16
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCCC1F	REAL250004873038	0	34	-1.0	-57.48	294.00	3.98	-53.50
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC=CC1	REAL250004873039	0	32	-1.0	-45.43	283.01	3.27	-42.16
CC(C)C1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)COC1	REAL250004873040	0	35	-1.0	-44.65	298.00	1.42	-43.23
CN1C=C(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)N=N1	REAL250004873041	0	30	-1.0	-66.26	282.66	0.91	-65.35
C[C@@H](C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)N1C=NN=N1	REAL250004873042	0	29	-1.0	-45.24	276.29	0.91	-44.33
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873043	0	31	-1.0	-45.43	287.46	-0.71	-46.14
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004873044	0	33	-1.0	-46.03	289.90	1.82	-44.21
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873045	0	37	-1.0	-44.55	320.99	4.45	-40.10
COC1CCCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873046	0	35	-1.0	-53.75	300.08	2.49	-51.26
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC2CCCC21	REAL250004873047	0	35	-1.0	-48.75	289.31	4.29	-44.46
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CCCOCC1	REAL250004873048	0	33	-1.0	-56.58	286.14	2.25	-54.33
CC1(CCC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004873049	0	34	-1.0	-44.48	297.32	3.67	-40.81
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC1F	REAL250004873050	0	28	-1.0	-43.83	261.22	2.35	-41.48
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873051	0	30	-1.0	-44.97	284.68	1.95	-43.02
COC1(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004873052	0	32	-1.0	-46.35	287.99	1.25	-45.10
CC1=NSC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C1	REAL250004873053	0	27	-1.0	-43.28	273.22	1.52	-41.76
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1C[C@H]1CF	REAL250004873054	0	28	-1.0	-58.51	265.16	2.97	-55.54
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873055	0	30	-1.0	-49.14	272.04	2.66	-46.48
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC=CCO1	REAL250004873056	0	30	-1.0	-48.15	273.93	2.11	-46.04
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873057	0	31	-1.0	-56.69	281.13	3.53	-53.16
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873058	0	34	-1.0	-44.41	305.27	3.75	-40.66
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873059	0	26	-1.0	-49.29	258.13	2.59	-46.70
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873060	0	34	-1.0	-45.25	304.86	1.24	-44.01
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873061	0	29	-1.0	-46.34	278.45	2.15	-44.19
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873062	0	26	-1.0	-62.03	254.09	2.42	-59.61
C=C(C)CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873063	0	31	-1.0	-43.95	283.81	2.97	-40.98
CCC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C(C)C	REAL250004873064	0	36	-1.0	-53.03	295.62	4.37	-48.66
CC(=CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C(C)C	REAL250004873065	0	34	-1.0	-55.90	294.60	3.89	-52.01
O=C(CCC1=CON=C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873066	0	30	-1.0	-52.26	283.01	2.56	-49.70
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1C2CCOCC21	REAL250004873067	0	33	-1.0	-47.00	291.71	1.89	-45.11
CC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)=C1CC1	REAL250004873068	0	29	-1.0	-48.09	272.75	3.32	-44.77
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)OC=N1	REAL250004873069	0	30	-1.0	-46.12	282.08	-0.71	-46.83
CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)N=CS1	REAL250004873070	0	27	-1.0	-50.07	268.25	0.93	-49.14
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004873071	0	37	-1.0	-47.37	308.75	3.74	-43.63
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC(F)C1	REAL250004873072	0	28	-1.0	-46.02	261.19	2.35	-43.67
CCC(F)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873073	0	27	-1.0	-52.72	254.58	2.19	-50.53
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004873074	0	34	-1.0	-46.41	289.68	3.16	-43.25
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873075	0	32	-1.0	-54.19	292.61	2.59	-51.60
C#CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCC1	REAL250004873076	0	33	-1.0	-46.98	296.83	3.79	-43.19
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC(C#N)C1	REAL250004873077	0	32	-1.0	-41.51	294.46	3.16	-38.35
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873078	0	37	-1.0	-54.55	316.38	2.42	-52.13
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873079	0	31	-1.0	-54.91	286.89	1.88	-53.03
CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCO1	REAL250004873080	0	30	-1.0	-55.46	271.27	2.02	-53.44
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873081	0	32	-1.0	-50.22	287.39	4.08	-46.14
NC(=O)CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873082	0	28	-1.0	-44.96	265.53	-2.19	-47.15
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873083	0	32	-1.0	-46.65	285.92	-0.36	-47.01
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1F	REAL250004873084	0	25	-1.0	-41.65	245.17	1.86	-39.79
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873085	0	26	-1.0	-54.87	256.94	0.54	-54.33
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873086	0	34	-1.0	-44.35	300.81	3.71	-40.64
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873087	0	33	-1.0	-46.33	306.38	2.71	-43.62
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC(=O)C1	REAL250004873088	0	33	-1.0	-50.31	291.73	2.84	-47.47
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873089	0	39	-1.0	-44.44	319.91	4.25	-40.19
O=C(C=CC1CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873090	0	29	-1.0	-46.56	273.42	3.17	-43.39
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873091	0	30	-1.0	-53.55	277.76	-1.24	-54.79
CN1N=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=C1F	REAL250004873092	0	28	-1.0	-47.28	275.82	0.99	-46.29
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C(F)CC1CC1	REAL250004873093	0	31	-1.0	-43.33	287.40	3.34	-39.99
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1COC(=O)N1	REAL250004873094	0	27	-1.0	-44.66	260.29	-2.43	-47.09
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1COC(=O)N1	REAL250004873095	0	27	-1.0	-52.57	259.04	-2.02	-54.59
CCC(CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004873096	0	37	-1.0	-44.46	315.61	4.43	-40.03
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873097	0	32	-1.0	-57.71	286.87	4.25	-53.46
O=C(CCOC1CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873098	0	32	-1.0	-52.04	292.50	2.19	-49.85
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004873099	0	30	-1.0	-43.17	285.89	-0.85	-44.02
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC(F)C1	REAL250004873100	0	31	-1.0	-46.94	279.76	2.89	-44.05
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004873101	0	37	-1.0	-46.96	310.44	3.98	-42.98
CCSC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873102	0	31	-1.0	-56.60	289.68	3.27	-53.33
O=C(CC1COCCO1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873103	0	33	-1.0	-57.89	291.61	1.27	-56.62
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004873104	0	37	-1.0	-56.12	310.89	4.40	-51.72
CC(CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C(F)F	REAL250004873105	0	30	-1.0	-43.31	277.48	2.53	-40.78
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873106	0	28	-1.0	-56.20	258.51	2.84	-53.36
CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=NS1	REAL250004873107	0	27	-1.0	-50.91	267.39	2.15	-48.76
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=N1	REAL250004873108	0	30	-1.0	-58.11	285.65	2.52	-55.59
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873109	0	33	-1.0	-53.68	293.28	3.47	-50.21
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873110	0	28	-1.0	-42.46	279.18	2.83	-39.63
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873111	0	37	-1.0	-55.03	313.26	4.72	-50.31
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873112	0	37	-1.0	-44.38	319.08	4.60	-39.78
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004873113	0	37	0.0	-50.79	308.97	3.31	-47.48
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004873113	1	37	0.0	-39.44	302.77	3.46	-35.98
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873114	0	37	-1.0	-42.50	310.20	3.87	-38.63
CCC(CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)OC	REAL250004873115	0	34	-1.0	-45.54	296.45	2.17	-43.37
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873116	0	33	-1.0	-49.76	295.09	2.32	-47.44
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873117	0	34	-1.0	-56.47	298.99	4.15	-52.32
CC12CC(C(=O)[N-]S(=O)(=O)C3(C(F)F)CC3)(C1)CO2	REAL250004873118	0	33	-1.0	-53.58	292.82	1.80	-51.78
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C12CC(C1)CO2	REAL250004873119	0	30	-1.0	-48.02	272.00	0.92	-47.10
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1CC=CCC1	REAL250004873120	0	32	-1.0	-45.02	281.87	3.41	-41.61
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873121	0	30	-1.0	-54.06	277.25	2.53	-51.53
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004873122	0	37	-1.0	-56.52	314.53	4.60	-51.92
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873123	0	29	-1.0	-43.77	277.51	1.97	-41.80
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873124	0	31	-1.0	-46.70	284.07	2.77	-43.93
CC12CC(C(=O)[N-]S(=O)(=O)C3(C(F)F)CC3)(C1)OC2	REAL250004873125	0	33	-1.0	-48.05	293.85	1.44	-46.61
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004873126	0	31	-1.0	-51.66	280.77	3.35	-48.31
CCSCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873127	0	28	-1.0	-45.51	272.38	2.30	-43.21
CC1CCC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL250004873128	0	32	-1.0	-59.41	283.90	2.58	-56.83
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C1	REAL250004873129	0	30	-1.0	-50.77	292.75	4.57	-46.20
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C12CCC(CO1)C2	REAL250004873130	0	33	-1.0	-59.11	286.98	1.89	-57.22
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC2(CC2F)C1	REAL250004873131	0	32	-1.0	-46.18	293.73	3.74	-42.44
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873132	0	32	-1.0	-50.59	292.52	3.51	-47.08
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873133	0	35	-1.0	-54.70	298.54	4.52	-50.18
CC1=CCC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004873134	0	35	-1.0	-45.20	302.42	4.03	-41.17
CC[C@H](CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C(C)C	REAL250004873135	0	39	-1.0	-44.52	316.06	3.93	-40.59
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873136	0	32	-1.0	-45.83	281.45	3.66	-42.17
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873137	0	33	-1.0	-48.41	298.03	1.84	-46.57
CCC=CC=CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873138	0	32	-1.0	-56.55	296.46	4.19	-52.36
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873139	0	32	-1.0	-45.08	283.90	3.49	-41.59
O=C(CCCCCF)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873140	0	33	-1.0	-45.29	298.94	3.44	-41.85
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC(=O)CO1	REAL250004873141	0	28	-1.0	-44.70	266.96	0.50	-44.20
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873142	0	29	-1.0	-46.99	278.73	0.39	-46.60
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873143	0	30	-1.0	-46.44	282.25	0.28	-46.16
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@]12C[C@H]1[C@H](F)C2	REAL250004873144	0	29	-1.0	-58.67	272.17	3.46	-55.21
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=NC=C(F)C=N1	REAL250004873145	0	26	-1.0	-47.95	263.39	0.75	-47.20
CC1=NN(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)N=N1	REAL250004873146	0	29	-1.0	-47.34	280.17	0.01	-47.33
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873147	0	35	-1.0	-45.49	299.73	4.26	-41.23
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CCCOC1	REAL250004873148	0	30	-1.0	-56.10	271.33	1.57	-54.53
C=CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004873149	0	32	-1.0	-47.09	282.89	3.57	-43.52
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C12CCC(C1)OC2	REAL250004873150	0	33	-1.0	-44.93	287.85	1.39	-43.54
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3(C(F)F)CC3)C[C@H]12	REAL250004873151	0	32	-1.0	-57.49	285.23	3.98	-53.51
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1COC(=O)O1	REAL250004873152	0	26	-1.0	-54.35	255.21	1.70	-52.65
CC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CCOC1	REAL250004873153	0	35	-1.0	-44.19	301.22	1.60	-42.59
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873154	0	28	-1.0	-56.79	259.55	1.34	-55.45
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004873155	0	32	-1.0	-46.68	277.14	3.37	-43.31
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C1	REAL250004873156	0	30	-1.0	-62.22	281.58	2.54	-59.68
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873157	0	35	-1.0	-60.13	297.07	2.77	-57.36
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=NN1C	REAL250004873158	0	31	-1.0	-55.66	289.50	1.55	-54.11
CCCOCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873159	0	37	-1.0	-45.79	326.37	2.58	-43.21
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3(C(F)F)CC3)C[C@@H]12	REAL250004873160	0	33	-1.0	-61.18	299.01	2.35	-58.83
CC1(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCO1	REAL250004873161	0	35	-1.0	-58.42	297.77	3.02	-55.40
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873162	0	35	-1.0	-45.29	308.13	4.43	-40.86
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873163	0	39	-1.0	-54.80	322.16	4.59	-50.21
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1CC1(F)F	REAL250004873164	0	25	-1.0	-44.84	249.87	1.95	-42.89
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1CC1(F)F	REAL250004873165	0	25	-1.0	-44.85	249.86	1.95	-42.90
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3(C(F)F)CC3)C[C@@H]12	REAL250004873166	0	32	-1.0	-48.19	287.78	3.62	-44.57
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1CCC(=O)O1	REAL250004873167	0	28	-1.0	-50.07	266.36	2.22	-47.85
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C(F)C1CCC1	REAL250004873168	0	31	-1.0	-53.32	278.86	3.43	-49.89
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C12CC(C1)OC2	REAL250004873169	0	30	-1.0	-44.25	272.23	0.77	-43.48
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)[C@H]1C	REAL250004873170	0	31	-1.0	-47.08	279.24	3.08	-44.00
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873171	0	32	-1.0	-56.65	279.11	1.29	-55.36
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1C[C@@H]1C(F)F	REAL250004873172	0	28	-1.0	-52.94	264.15	3.07	-49.87
N#CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC(=O)C1	REAL250004873173	0	28	-1.0	-38.50	276.76	1.50	-37.00
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873174	0	34	-1.0	-46.27	303.86	3.04	-43.23
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873175	0	33	-1.0	-46.32	294.56	2.68	-43.64
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=CCCC1	REAL250004873176	0	35	-1.0	-55.02	296.84	4.24	-50.78
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1(C2CCC2)CC1	REAL250004873177	0	35	-1.0	-51.10	295.50	4.60	-46.50
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873178	0	33	-1.0	-44.00	293.35	3.07	-40.93
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873179	0	27	-1.0	-49.96	262.83	2.84	-47.12
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004873180	0	37	0.0	-53.49	312.99	3.43	-50.06
C#CCOCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873181	0	27	-1.0	-48.85	268.21	1.73	-47.12
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873182	0	27	-1.0	-47.46	261.24	2.88	-44.58
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1CC(=O)N1	REAL250004873183	0	26	-1.0	-52.67	251.02	-2.03	-54.70
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=COC(Cl)=C1	REAL250004873184	0	25	-1.0	-44.20	265.28	1.90	-42.30
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1C2C3CC1CC32	REAL250004873185	0	33	-1.0	-50.79	282.37	4.27	-46.52
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004873186	0	32	-1.0	-56.76	288.61	4.09	-52.67
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=CN1C	REAL250004873187	0	32	-1.0	-56.10	293.84	3.38	-52.72
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL250004873188	0	27	-1.0	-46.12	264.61	-1.27	-47.39
CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=C([N+](=O)[O-])C=C1C	REAL250004873189	0	26	-1.0	-39.05	260.35	2.05	-37.00
COCC(CS(=O)(=O)[N-]C(=O)C1CCOCC1)OC	REAL250004873190	0	39	-1.0	-52.88	321.73	-1.14	-54.02
COCC(CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1)OC	REAL250004873191	0	34	-1.0	-53.56	301.12	-0.64	-54.20
COCC(CS(=O)(=O)[N-]C(=O)C1=CC=CO1)OC	REAL250004873192	0	32	-1.0	-54.86	291.38	-0.91	-55.77
COCC(CS(=O)(=O)[N-]C(=O)C1CC1)OC	REAL250004873193	0	32	-1.0	-52.03	281.84	-0.42	-52.45
COCC(CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1)OC	REAL250004873194	0	35	-1.0	-57.03	306.15	1.13	-55.90
COCC(CS(=O)(=O)[N-]C(=O)CC(C)C)OC	REAL250004873195	0	37	-1.0	-50.95	306.73	0.06	-50.89
COCC(CS(=O)(=O)[N-]C(=O)C1CCCCC1)OC	REAL250004873196	0	41	-1.0	-51.91	335.20	0.87	-51.04
CCCCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873197	0	40	-1.0	-50.46	335.81	1.12	-49.34
COCC(CS(=O)(=O)[N-]C(=O)C1=CSC=C1)OC	REAL250004873198	0	32	-1.0	-55.83	297.31	-0.00	-55.83
COCC(CS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1)OC	REAL250004873199	0	35	-1.0	-53.97	311.40	-0.62	-54.59
COCC(CS(=O)(=O)[N-]C(=O)CC1C=CCC1)OC	REAL250004873200	0	39	-1.0	-53.52	323.87	1.23	-52.29
COCC(CS(=O)(=O)[N-]C(=O)C1=COC=C1)OC	REAL250004873201	0	32	-1.0	-56.92	288.88	-0.97	-57.89
COCC(CS(=O)(=O)[N-]C(=O)C1CCC1)OC	REAL250004873202	0	35	-1.0	-52.07	299.22	-0.41	-52.48
COCC(CS(=O)(=O)[N-]C(=O)C1CCCC1)OC	REAL250004873203	0	38	-1.0	-51.80	316.08	0.20	-51.60
COCC(CS(=O)(=O)[N-]C(=O)C1=CC=CS1)OC	REAL250004873204	0	32	-1.0	-53.67	301.85	-0.35	-54.02
COCC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C)OC	REAL250004873205	0	40	-1.0	-49.63	321.70	0.52	-49.11
CCOCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873206	0	35	-1.0	-54.46	303.08	-1.05	-55.51
COCC(CS(=O)(=O)[N-]C(=O)C=C(C)C)OC	REAL250004873207	0	35	-1.0	-53.58	298.18	-0.03	-53.61
COCC(CS(=O)(=O)[N-]C(=O)CCC(C)C)OC	REAL250004873208	0	40	-1.0	-50.69	331.88	0.86	-49.83
COCC(CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1)OC	REAL250004873209	0	35	-1.0	-55.31	310.55	-1.18	-56.49
COCC(CS(=O)(=O)[N-]C(=O)C1CC=CCC1)OC	REAL250004873210	0	39	-1.0	-51.61	325.34	1.22	-50.39
COCC(CS(=O)(=O)[N-]C(=O)CSCC#N)OC	REAL250004873211	0	33	-1.0	-54.83	312.38	-0.21	-55.04
COCC(CS(=O)(=O)[N-]C(=O)C1=CC=CN1C)OC	REAL250004873212	0	36	-1.0	-56.49	314.74	0.58	-55.91
COCC(CS(=O)(=O)[N-]C(=O)CNC(=O)OC)OC	REAL250004873213	0	36	-1.0	-47.92	318.01	-4.18	-52.10
COCC(CS(=O)(=O)[N-]C(=O)C(C)SC)OC	REAL250004873214	0	35	-1.0	-53.93	310.12	-0.26	-54.19
CCSCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873215	0	38	-1.0	-48.48	337.52	0.90	-47.58
COCC(CS(=O)(=O)[N-]C(=O)C1COCCO1)OC	REAL250004873216	0	37	-1.0	-53.72	313.63	-2.00	-55.72
COCCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873217	0	38	-1.0	-52.31	326.49	-1.38	-53.69
CCOC(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873218	0	38	-1.0	-54.17	326.11	-0.28	-54.45
CCOCCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873219	0	41	-1.0	-52.30	348.35	-0.41	-52.71
COCC(CS(=O)(=O)[N-]C(=O)CCOC(C)C)OC	REAL250004873220	0	41	-1.0	-48.95	347.12	-0.42	-49.37
COCC(CS(=O)(=O)[N-]C(=O)C1=CNC=C1C)OC	REAL250004873221	0	36	-1.0	-60.38	316.00	-0.83	-61.21
COCC(CS(=O)(=O)[N-]C(=O)COCC1CC1)OC	REAL250004873222	0	39	-1.0	-54.94	334.76	0.53	-54.41
COCC(CS(=O)(=O)[N-]C(=O)CC1CCCC1)OC	REAL250004873223	0	41	-1.0	-52.37	331.71	1.32	-51.05
COCC(CS(=O)(=O)[N-]C(=O)C1CC1C)OC	REAL250004873224	0	35	-1.0	-52.64	303.21	0.25	-52.39
CCC(CC)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873225	0	40	-1.0	-50.64	327.69	1.02	-49.62
CCCCCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873226	0	43	-1.0	-51.29	354.50	1.84	-49.45
COCC(CS(=O)(=O)[N-]C(=O)CCNC(C)=O)OC	REAL250004873227	0	38	-1.0	-59.09	329.30	-2.95	-62.04
COCC(CS(=O)(=O)[N-]C(=O)CC1CCCO1)OC	REAL250004873228	0	39	-1.0	-57.71	324.61	-0.26	-57.97
CCOC1CC1C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873229	0	39	-1.0	-50.51	337.41	-0.54	-51.05
COCC(CS(=O)(=O)[N-]C(=O)C(C)NC(C)=O)OC	REAL250004873230	0	38	-1.0	-48.98	330.25	-2.68	-51.66
COCC(CS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1)OC	REAL250004873231	0	35	-1.0	-55.63	313.29	-0.08	-55.71
C=CCSCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873232	0	36	-1.0	-52.89	325.84	0.61	-52.28
COCC(CS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1)OC	REAL250004873233	0	35	-1.0	-55.20	309.26	-0.26	-55.46
COCC(CS(=O)(=O)[N-]C(=O)CN(C)C(C)=O)OC	REAL250004873234	0	38	-1.0	-60.32	326.10	-1.21	-61.53
COCC(CS(=O)(=O)[N-]C(=O)CSC(C)C)OC	REAL250004873235	0	38	-1.0	-53.29	331.31	0.68	-52.61
COCC(CS(=O)(=O)[N-]C(=O)CSC)OC	REAL250004873236	0	32	-1.0	-52.59	291.57	-0.84	-53.43
CCC(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873237	0	37	-1.0	-52.20	307.18	0.03	-52.17
COCC(CS(=O)(=O)[N-]C(=O)CCSC)OC	REAL250004873238	0	35	-1.0	-48.37	316.05	0.03	-48.34
COCC(CS(=O)(=O)[N-]C(=O)C(C)(C)C)OC	REAL250004873239	0	37	-1.0	-51.30	313.46	-0.47	-51.77
COCC(CS(=O)(=O)[N-]C(=O)C(C)C)OC	REAL250004873240	0	34	-1.0	-51.60	289.06	-0.61	-52.21
CCCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873241	0	37	-1.0	-50.61	314.32	0.32	-50.29
CCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873242	0	34	-1.0	-51.30	290.01	-0.51	-51.81
COCC(CS(=O)(=O)[N-]C(=O)CC1CC1)OC	REAL250004873243	0	35	-1.0	-50.98	302.26	0.33	-50.65
CCCSCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873244	0	38	-1.0	-52.63	334.53	0.85	-51.78
COCC(CS(=O)(=O)[N-]C(=O)C=C(C)C1CC1)OC	REAL250004873245	0	39	-1.0	-52.64	328.91	1.50	-51.14
COCC(CS(=O)(=O)[N-]C(=O)C=C1CCCC1)OC	REAL250004873246	0	39	-1.0	-55.42	323.94	1.30	-54.12
COCC(CS(=O)(=O)[N-]C(=O)C(C)OC)OC	REAL250004873247	0	35	-1.0	-54.72	301.45	-1.30	-56.02
CCOC(CC)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873248	0	41	-1.0	-53.18	347.15	0.58	-52.60
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873249	0	41	-1.0	-52.65	341.02	1.40	-51.25
COCC(CS(=O)(=O)[N-]C(=O)C(C)OC)OC	REAL250004873250	0	35	-1.0	-54.72	301.45	-1.30	-56.02
COCC(CS(=O)(=O)[N-]C(=O)CC(C)C1CC1)OC	REAL250004873251	0	41	-1.0	-50.29	339.21	1.57	-48.72
COCC(CS(=O)(=O)[N-]C(=O)COC(C)C)OC	REAL250004873252	0	38	-1.0	-54.78	323.36	-0.32	-55.10
C=CCCOCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873253	0	39	-1.0	-53.96	337.39	0.31	-53.65
COCC(CS(=O)(=O)[N-]C(=O)C1CNC(=O)C1)OC	REAL250004873254	0	36	-1.0	-48.52	309.05	-3.70	-52.22
CCCOCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873255	0	38	-1.0	-54.36	324.58	-0.25	-54.61
COCCCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873256	0	41	-1.0	-49.99	347.99	-0.61	-50.60
CCC(OC)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873257	0	38	-1.0	-53.33	321.77	-0.46	-53.79
COCC(CS(=O)(=O)[N-]C(=O)C1=CC=NN1C)OC	REAL250004873258	0	35	-1.0	-50.50	309.59	-1.11	-51.61
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873259	0	40	-1.0	-53.36	323.17	0.42	-52.94
COCC(CS(=O)(=O)[N-]C(=O)CC(C)OC)OC	REAL250004873260	0	38	-1.0	-53.30	321.32	-0.73	-54.03
CCCC(C)CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873261	0	43	-1.0	-51.01	346.46	1.48	-49.53
COCC(CS(=O)(=O)[N-]C(=O)C1CCCOC1)OC	REAL250004873262	0	39	-1.0	-49.74	324.50	-1.05	-50.79
COCC(CS(=O)(=O)[N-]C(=O)C1=CSC=N1)OC	REAL250004873263	0	31	-1.0	-57.21	294.66	-2.00	-59.21
CCC=C(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873264	0	38	-1.0	-55.10	319.66	0.91	-54.19
COCC(CS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1)OC	REAL250004873265	0	34	-1.0	-55.55	305.77	-3.57	-59.12
COCC(CS(=O)(=O)[N-]C(=O)C1(C)CCCC1)OC	REAL250004873266	0	41	-1.0	-54.19	330.90	1.12	-53.07
COCC(CS(=O)(=O)[N-]C(=O)C1=COC=N1)OC	REAL250004873267	0	31	-1.0	-55.61	286.21	-4.40	-60.01
COCC(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873268	0	38	-1.0	-49.81	321.89	-1.51	-51.32
C=CCOCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873269	0	36	-1.0	-54.73	315.99	-0.48	-55.21
CCCCOCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873270	0	41	-1.0	-54.18	346.08	0.53	-53.65
COCC(CS(=O)(=O)[N-]C(=O)C(C)CSC)OC	REAL250004873271	0	38	-1.0	-49.77	331.65	0.52	-49.25
C=CCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873272	0	35	-1.0	-50.22	305.62	0.12	-50.10
COCC(CS(=O)(=O)[N-]C(=O)CCC1CC1)OC	REAL250004873273	0	38	-1.0	-50.66	324.43	1.13	-49.53
COCC(CS(=O)(=O)[N-]C(=O)C(C)C(C)C)OC	REAL250004873274	0	40	-1.0	-51.44	323.09	0.55	-50.89
COCC(CS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)OC	REAL250004873275	0	43	-1.0	-50.46	334.97	0.87	-49.59
COCC(CS(=O)(=O)[N-]C(=O)C(C)(C)OC)OC	REAL250004873276	0	38	-1.0	-55.17	317.76	-0.79	-55.96
CCCC(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873277	0	40	-1.0	-52.47	328.68	0.78	-51.69
COCC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)C)OC	REAL250004873278	0	43	-1.0	-51.94	345.24	1.18	-50.76
COCC(CS(=O)(=O)[N-]C(=O)C1CC=CC1)OC	REAL250004873279	0	36	-1.0	-51.48	306.86	0.56	-50.92
COCC(CS(=O)(=O)[N-]C(=O)CC1CCOC1)OC	REAL250004873280	0	39	-1.0	-50.70	325.54	-1.18	-51.88
COCC(CS(=O)(=O)[N-]C(=O)CC1CCC1)OC	REAL250004873281	0	38	-1.0	-51.34	319.23	0.85	-50.49
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873282	0	43	-1.0	-49.86	335.93	1.01	-48.85
CCC=CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873283	0	35	-1.0	-53.95	303.19	0.10	-53.85
CCC1(C(=O)[N-]S(=O)(=O)CC(COC)OC)CC1	REAL250004873284	0	38	-1.0	-53.92	325.52	0.45	-53.47
COCC(CS(=O)(=O)[N-]C(=O)CCC1CCC1)OC	REAL250004873285	0	41	-1.0	-51.84	338.24	1.57	-50.27
COCC(CS(=O)(=O)[N-]C(=O)C1=COCC1)OC	REAL250004873286	0	34	-1.0	-54.00	296.27	-1.41	-55.41
COCC(CS(=O)(=O)[N-]C(=O)C(C)C1CC1)OC	REAL250004873287	0	38	-1.0	-51.72	319.01	0.84	-50.88
CCC1(C(=O)[N-]S(=O)(=O)CC(COC)OC)CCC1	REAL250004873288	0	41	-1.0	-55.05	331.79	1.04	-54.01
CCOCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873289	0	38	-1.0	-48.62	326.84	-1.17	-49.79
COCC(CS(=O)(=O)[N-]C(=O)C1(C)CCC1)OC	REAL250004873290	0	38	-1.0	-53.16	316.68	0.60	-52.56
C=CCCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873291	0	38	-1.0	-51.49	324.32	0.84	-50.65
CCCC1(C(=O)[N-]S(=O)(=O)CC(COC)OC)CC1	REAL250004873292	0	41	-1.0	-55.37	342.55	1.45	-53.92
COCC(CS(=O)(=O)[N-]C(=O)C1=CCCC1)OC	REAL250004873293	0	36	-1.0	-55.72	306.56	0.64	-55.08
COCC(CS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1)OC	REAL250004873294	0	36	-1.0	-61.39	315.31	0.65	-60.74
COCC(CS(=O)(=O)[N-]C(=O)C=C1CCC1)OC	REAL250004873295	0	36	-1.0	-54.32	310.49	0.78	-53.54
COCC(CS(=O)(=O)[N-]C(=O)C1(C)CCCO1)OC	REAL250004873296	0	39	-1.0	-54.17	326.05	-1.06	-55.23
CCC1(C(=O)[N-]S(=O)(=O)CC(COC)OC)COC1	REAL250004873297	0	39	-1.0	-52.80	326.52	-1.30	-54.10
COCC(C)CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873298	0	41	-1.0	-52.39	339.67	-0.83	-53.22
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873299	0	41	-1.0	-52.16	335.50	1.38	-50.78
CC=C(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873300	0	35	-1.0	-55.08	298.94	0.10	-54.98
COCC(CS(=O)(=O)[N-]C(=O)C1CC12CCC2)OC	REAL250004873301	0	39	-1.0	-54.19	326.34	1.44	-52.75
CCC(CC)CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873302	0	43	-1.0	-50.96	341.91	1.28	-49.68
CCC(=CC(=O)[N-]S(=O)(=O)CC(COC)OC)CC	REAL250004873303	0	41	-1.0	-51.93	341.09	1.50	-50.43
COCC(CS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1)OC	REAL250004873304	0	41	-1.0	-54.51	338.27	0.86	-53.65
COCC(CS(=O)(=O)[N-]C(=O)C1CCSC1)OC	REAL250004873305	0	36	-1.0	-48.26	313.29	0.30	-47.96
COCC(CS(=O)(=O)[N-]C(=O)C1CC(C)C1)OC	REAL250004873306	0	38	-1.0	-52.24	319.05	0.72	-51.52
COCC(CS(=O)(=O)[N-]C(=O)C1(C)CC1)OC	REAL250004873307	0	35	-1.0	-52.83	301.54	0.25	-52.58
COCC(CS(=O)(=O)[N-]C(=O)C=CSC)OC	REAL250004873308	0	33	-1.0	-52.89	304.17	-0.36	-53.25
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C)OC	REAL250004873309	0	38	-1.0	-51.90	318.45	0.72	-51.18
COCC(CS(=O)(=O)[N-]C(=O)C(C)(C)COC)OC	REAL250004873310	0	41	-1.0	-50.53	340.54	-0.87	-51.40
COCC(CS(=O)(=O)[N-]C(=O)CC1=CC=CO1)OC	REAL250004873311	0	35	-1.0	-52.81	312.08	-0.09	-52.90
COCC(CS(=O)(=O)[N-]C(=O)CC(C)SC)OC	REAL250004873312	0	38	-1.0	-53.56	329.07	0.50	-53.06
CCC(SC)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873313	0	38	-1.0	-50.47	331.47	0.47	-50.00
COCC(CS(=O)(=O)[N-]C(=O)C1CCCCO1)OC	REAL250004873314	0	39	-1.0	-55.27	325.56	0.06	-55.21
COCC(CS(=O)(=O)[N-]C(=O)C1=C(C)CCC1)OC	REAL250004873315	0	39	-1.0	-54.79	327.59	1.38	-53.41
CCC(C)OCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873316	0	41	-1.0	-55.16	344.13	0.49	-54.67
COCC(CS(=O)(=O)[N-]C(=O)C1CC1(C)C)OC	REAL250004873317	0	38	-1.0	-51.90	318.44	0.72	-51.18
COCC(CS(=O)(=O)[N-]C(=O)C1(C)COC1)OC	REAL250004873318	0	36	-1.0	-53.78	309.99	-2.56	-56.34
COCC(CS(=O)(=O)[N-]C(=O)C1CCCC1C)OC	REAL250004873319	0	41	-1.0	-52.48	330.46	1.14	-51.34
COCC(CS(=O)(=O)[N-]C(=O)COC(C)(C)C)OC	REAL250004873320	0	41	-1.0	-54.31	340.20	0.14	-54.17
C#CCCCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873321	0	39	-1.0	-50.43	341.60	1.63	-48.80
COCC(CS(=O)(=O)[N-]C(=O)C1(COC)CC1)OC	REAL250004873322	0	39	-1.0	-55.53	334.10	-0.46	-55.99
COCC(CS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1)OC	REAL250004873323	0	34	-1.0	-51.99	304.04	-3.63	-55.62
C#CCOCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873324	0	37	-1.0	-49.35	332.63	-0.63	-49.98
COCC(CS(=O)(=O)[N-]C(=O)C1CCC(C)C1)OC	REAL250004873325	0	41	-1.0	-52.25	336.01	1.30	-50.95
COCC(CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1)OC	REAL250004873326	0	33	-1.0	-47.80	298.86	-0.79	-48.59
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873327	0	43	-1.0	-53.30	341.91	0.93	-52.37
COCC(CS(=O)(=O)[N-]C(=O)C1=CCOCC1)OC	REAL250004873328	0	37	-1.0	-53.59	316.02	-1.02	-54.61
CC#CCCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873329	0	39	-1.0	-53.96	339.12	1.75	-52.21
COCC(CS(=O)(=O)[N-]C(=O)C1(C)CCOC1)OC	REAL250004873330	0	39	-1.0	-50.25	321.98	-1.47	-51.72
COCC(CS(=O)(=O)[N-]C(=O)C1C=CCCC1)OC	REAL250004873331	0	39	-1.0	-53.02	322.17	1.17	-51.85
COCC(CS(=O)(=O)[N-]C(=O)C1(OC)CCC1)OC	REAL250004873332	0	39	-1.0	-52.63	323.10	-1.01	-53.64
COCC(CS(=O)(=O)[N-]C(=O)CNC(C)=O)OC	REAL250004873333	0	35	-1.0	-49.37	307.17	-3.59	-52.96
COCC(CS(=O)(=O)[N-]C(=O)CCC(C)OC)OC	REAL250004873334	0	41	-1.0	-52.80	343.22	-0.66	-53.46
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873335	0	43	-1.0	-51.70	341.09	1.18	-50.52
C#CCCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873336	0	36	-1.0	-52.24	320.10	0.85	-51.39
COCC(CS(=O)(=O)[N-]C(=O)CC1(C)CC1)OC	REAL250004873337	0	38	-1.0	-50.61	322.25	0.80	-49.81
CCC(C)CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873338	0	40	-1.0	-51.27	324.97	0.72	-50.55
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C)OC	REAL250004873339	0	35	-1.0	-53.69	300.77	0.21	-53.48
COCC(CS(=O)(=O)[N-]C(=O)C1=COC(C)=C1)OC	REAL250004873340	0	35	-1.0	-57.21	310.79	-0.14	-57.35
COCC(CS(=O)(=O)[N-]C(=O)CC1=NNC=C1)OC	REAL250004873341	0	35	-1.0	-58.35	310.41	-1.77	-60.12
COCC(CS(=O)(=O)[N-]C(=O)C1COC(C)C1)OC	REAL250004873342	0	39	-1.0	-48.72	326.68	-1.10	-49.82
COCC(CS(=O)(=O)[N-]C(=O)C(F)C(C)C)OC	REAL250004873343	0	37	-1.0	-51.73	315.20	0.05	-51.68
COCC(CS(=O)(=O)[N-]C(=O)CC1=COC=C1)OC	REAL250004873344	0	35	-1.0	-52.09	312.07	-0.27	-52.36
COCC(CS(=O)(=O)[N-]C(=O)C(OC)C(C)C)OC	REAL250004873345	0	41	-1.0	-53.64	338.32	0.62	-53.02
COCC(CS(=O)(=O)[N-]C(=O)C1(F)CCCC1)OC	REAL250004873346	0	38	-1.0	-50.56	321.29	0.70	-49.86
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C)OC	REAL250004873347	0	35	-1.0	-52.39	304.92	-0.22	-52.61
COCC(CS(=O)(=O)[N-]C(=O)CCCC(C)=O)OC	REAL250004873348	0	39	-1.0	-60.97	334.71	0.19	-60.78
COCC(CS(=O)(=O)[N-]C(=O)C1=CC=NC=N1)OC	REAL250004873349	0	33	-1.0	-52.10	299.79	-0.91	-53.01
COCC(CS(=O)(=O)[N-]C(=O)C1CCC(F)C1)OC	REAL250004873350	0	38	-1.0	-53.98	321.37	0.77	-53.21
COCC(CS(=O)(=O)[N-]C(=O)C1(F)CCC1)OC	REAL250004873351	0	35	-1.0	-51.13	301.66	0.05	-51.08
CCCCC(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873352	0	43	-1.0	-52.31	350.17	1.56	-50.75
COCC(CS(=O)(=O)[N-]C(=O)C1=CN=NN1C)OC	REAL250004873353	0	34	-1.0	-48.14	300.09	-2.12	-50.26
COCC(CS(=O)(=O)[N-]C(=O)CC(C)(C)OC)OC	REAL250004873354	0	41	-1.0	-54.25	330.90	-0.20	-54.45
COCC(CS(=O)(=O)[N-]C(=O)C1=NC=CS1)OC	REAL250004873355	0	31	-1.0	-53.33	295.39	-1.85	-55.18
COCC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C#N)OC	REAL250004873356	0	38	-1.0	-43.25	321.00	0.14	-43.11
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873357	0	41	-1.0	-55.69	336.31	-0.16	-55.85
COCC(CS(=O)(=O)[N-]C(=O)CCC(F)F)OC	REAL250004873358	0	34	-1.0	-49.54	305.48	-0.18	-49.72
CC=C(CC)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873359	0	38	-1.0	-54.48	322.73	0.86	-53.62
COCC(CS(=O)(=O)[N-]C(=O)CC1OCCO1)OC	REAL250004873360	0	37	-1.0	-53.44	318.45	-1.78	-55.22
COCC(CS(=O)(=O)[N-]C(=O)C(OC)C1CC1)OC	REAL250004873361	0	39	-1.0	-54.52	332.99	-0.12	-54.64
COCC(CS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1)OC	REAL250004873362	0	39	-1.0	-50.73	327.52	-1.58	-52.31
COCC(CS(=O)(=O)[N-]C(=O)C1(SC)CC1)OC	REAL250004873363	0	36	-1.0	-52.11	324.32	0.51	-51.60
CCC(C)CCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873364	0	43	-1.0	-50.67	350.11	1.51	-49.16
COCC(CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1)OC	REAL250004873365	0	41	-1.0	-52.15	333.13	1.07	-51.08
COCC(CS(=O)(=O)[N-]C(=O)COC(F)F)OC	REAL250004873366	0	32	-1.0	-52.13	292.83	-1.66	-53.79
COCC(CS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1)OC	REAL250004873367	0	34	-1.0	-53.47	307.70	-2.78	-56.25
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873368	0	38	-1.0	-53.95	322.18	0.98	-52.97
COCC(CS(=O)(=O)[N-]C(=O)C1CC1(F)F)OC	REAL250004873369	0	32	-1.0	-50.12	294.83	-0.28	-50.40
COCC(CS(=O)(=O)[N-]C(=O)CCCC(C)C)OC	REAL250004873370	0	43	-1.0	-50.67	353.38	1.63	-49.04
COCC(CS(=O)(=O)[N-]C(=O)C1=NSC=C1)OC	REAL250004873371	0	31	-1.0	-55.46	293.94	-1.45	-56.91
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873372	0	37	-1.0	-57.21	329.09	0.19	-57.02
CCC(C)=CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873373	0	38	-1.0	-52.23	322.49	0.81	-51.42
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873374	0	38	-1.0	-51.32	320.51	0.38	-50.94
COCC(CS(=O)(=O)[N-]C(=O)CSC1CC1)OC	REAL250004873375	0	36	-1.0	-52.05	326.43	0.92	-51.13
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1)OC	REAL250004873376	0	39	-1.0	-53.18	335.52	1.82	-51.36
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873377	0	41	-1.0	-53.07	338.10	1.03	-52.04
CCC1CC1C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873378	0	38	-1.0	-52.03	319.16	0.94	-51.09
COCC(CS(=O)(=O)[N-]C(=O)CCCC#N)OC	REAL250004873379	0	35	-1.0	-54.41	313.67	0.08	-54.33
COCC(CS(=O)(=O)[N-]C(=O)CC1(C#N)CC1)OC	REAL250004873380	0	36	-1.0	-58.74	319.29	0.37	-58.37
CCCC(OC)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873381	0	41	-1.0	-52.55	347.09	0.35	-52.20
COCC(CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1)OC	REAL250004873382	0	35	-1.0	-61.76	312.81	-1.14	-62.90
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873383	0	41	-1.0	-52.77	346.12	1.78	-50.99
COCC(CS(=O)(=O)[N-]C(=O)C1=CN=CS1)OC	REAL250004873384	0	31	-1.0	-53.38	292.29	-1.81	-55.19
COCC(CS(=O)(=O)[N-]C(=O)CCCC1CC1)OC	REAL250004873385	0	41	-1.0	-51.57	343.12	1.84	-49.73
COCC(CS(=O)(=O)[N-]C(=O)CC1CC1C)OC	REAL250004873386	0	38	-1.0	-52.28	320.83	0.94	-51.34
COCC(CS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1)OC	REAL250004873387	0	34	-1.0	-55.68	308.31	-2.62	-58.30
COCC(CS(=O)(=O)[N-]C(=O)C1=CN=CN1C)OC	REAL250004873388	0	35	-1.0	-55.93	305.26	0.64	-55.29
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873389	0	39	-1.0	-51.71	332.40	1.02	-50.69
COCC(CS(=O)(=O)[N-]C(=O)C1(F)CCOC1)OC	REAL250004873390	0	36	-1.0	-49.03	311.54	-1.90	-50.93
COCC(CS(=O)(=O)[N-]C(=O)C1(CCF)CC1)OC	REAL250004873391	0	38	-1.0	-52.24	327.63	0.80	-51.44
COCC(CS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1)OC	REAL250004873392	0	41	-1.0	-52.97	335.29	1.23	-51.74
COCC(CS(=O)(=O)[N-]C(=O)C(C)C1CCC1)OC	REAL250004873393	0	41	-1.0	-51.66	338.17	1.43	-50.23
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])OC	REAL250004873394	0	34	-1.0	-46.53	310.80	-0.07	-46.60
COCC(CS(=O)(=O)[N-]C(=O)C1CC12CC2)OC	REAL250004873395	0	36	-1.0	-53.08	314.28	1.05	-52.03
COCC(CS(=O)(=O)[N-]C(=O)C(F)=C1CCC1)OC	REAL250004873396	0	36	-1.0	-52.00	316.80	0.85	-51.15
COCC(CS(=O)(=O)[N-]C(=O)C1(C)CC1F)OC	REAL250004873397	0	35	-1.0	-57.87	303.42	0.28	-57.59
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873398	0	41	-1.0	-51.53	333.78	0.84	-50.69
COCC(CS(=O)(=O)[N-]C(=O)C1(F)CC1)OC	REAL250004873399	0	32	-1.0	-50.76	285.69	-0.43	-51.19
COCC(CS(=O)(=O)[N-]C(=O)C1(OC)CC1)OC	REAL250004873400	0	36	-1.0	-52.20	310.78	-1.51	-53.71
COCC(CS(=O)(=O)[N-]C(=O)C1CCC(=O)C1)OC	REAL250004873401	0	37	-1.0	-50.96	315.28	-0.32	-51.28
COCC(CS(=O)(=O)[N-]C(=O)C1(CF)CCC1)OC	REAL250004873402	0	38	-1.0	-55.76	319.10	0.92	-54.84
COCC(CS(=O)(=O)[N-]C(=O)CCCCC#N)OC	REAL250004873403	0	38	-1.0	-51.00	335.17	0.85	-50.15
COCC(CS(=O)(=O)[N-]C(=O)C1(CF)CC1)OC	REAL250004873404	0	35	-1.0	-55.94	302.92	0.59	-55.35
COCC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2)OC	REAL250004873405	0	37	-1.0	-54.03	318.10	-1.22	-55.25
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873406	0	43	-1.0	-53.67	344.66	1.19	-52.48
COCC(CS(=O)(=O)[N-]C(=O)C1CC2CC2C1)OC	REAL250004873407	0	39	-1.0	-51.41	325.51	0.87	-50.54
COCC(CS(=O)(=O)[N-]C(=O)C1CCC1(C)C)OC	REAL250004873408	0	41	-1.0	-53.76	330.06	1.05	-52.71
CCCC=CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873409	0	38	-1.0	-52.76	327.49	0.93	-51.83
COCC(CS(=O)(=O)[N-]C(=O)C1=COC=C1C)OC	REAL250004873410	0	35	-1.0	-56.72	307.74	-0.32	-57.04
COCC(CS(=O)(=O)[N-]C(=O)C(COC)OC)OC	REAL250004873411	0	39	-1.0	-53.04	331.96	-1.86	-54.90
COCC(CS(=O)(=O)[N-]C(=O)C1CC(OC)C1)OC	REAL250004873412	0	39	-1.0	-51.43	331.42	-0.93	-52.36
COCC(CS(=O)(=O)[N-]C(=O)C(C)CF)OC	REAL250004873413	0	34	-1.0	-46.91	295.03	-0.49	-47.40
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1)OC	REAL250004873414	0	34	-1.0	-50.46	303.75	-4.61	-55.07
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21)OC	REAL250004873415	0	37	-1.0	-52.77	314.56	-1.13	-53.90
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1)OC	REAL250004873416	0	39	-1.0	-53.30	322.77	1.34	-51.96
COCC(CS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1)OC	REAL250004873417	0	39	-1.0	-52.36	331.68	0.97	-51.39
COCC(CS(=O)(=O)[N-]C(=O)C1=CON=C1C)OC	REAL250004873418	0	34	-1.0	-50.49	302.63	-0.94	-51.43
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1)OC	REAL250004873419	0	35	-1.0	-56.07	311.52	-0.43	-56.50
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873420	0	41	-1.0	-55.62	339.62	0.12	-55.50
COCC(CS(=O)(=O)[N-]C(=O)C1=CC=CN=N1)OC	REAL250004873421	0	33	-1.0	-55.95	299.83	-1.80	-57.75
COCC=CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873422	0	36	-1.0	-55.02	315.45	-1.62	-56.64
COCC(CS(=O)(=O)[N-]C(=O)C1=NOC=C1C)OC	REAL250004873423	0	34	-1.0	-56.75	304.68	-1.02	-57.77
COCC(CS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1)OC	REAL250004873424	0	33	-1.0	-54.86	302.62	-3.22	-58.08
COCC(CS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1)OC	REAL250004873425	0	35	-1.0	-55.22	313.27	-0.21	-55.43
COCC(CS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1)OC	REAL250004873426	0	35	-1.0	-52.89	309.78	-1.35	-54.24
CCCC(CC)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873427	0	43	-1.0	-52.38	347.14	1.56	-50.82
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873428	0	41	-1.0	-49.29	330.36	0.92	-48.37
COCC(CS(=O)(=O)[N-]C(=O)COC1CC1)OC	REAL250004873429	0	36	-1.0	-54.39	316.26	-0.21	-54.60
COCC(CS(=O)(=O)[N-]C(=O)C1CC(C)CO1)OC	REAL250004873430	0	39	-1.0	-56.61	325.32	-0.19	-56.80
COCC(CS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1)OC	REAL250004873431	0	39	-1.0	-52.81	326.01	1.72	-51.09
C#CCSCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873432	0	34	-1.0	-54.12	318.81	0.57	-53.55
COCC(CS(=O)(=O)[N-]C(=O)C1=NC=CC=N1)OC	REAL250004873433	0	33	-1.0	-61.73	300.42	-1.52	-63.25
COCC(CS(=O)(=O)[N-]C(=O)CC1=CON=C1)OC	REAL250004873434	0	34	-1.0	-50.07	306.31	-0.82	-50.89
COCC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2)OC	REAL250004873435	0	39	-1.0	-54.81	327.30	1.37	-53.44
COCC(CS(=O)(=O)[N-]C(=O)C1(C)C=CCC1)OC	REAL250004873436	0	39	-1.0	-53.68	323.90	1.04	-52.64
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873437	0	41	-1.0	-50.28	340.06	1.29	-48.99
COCC(CS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1)OC	REAL250004873438	0	32	-1.0	-48.64	297.81	-0.79	-49.43
COCC(CS(=O)(=O)[N-]C(=O)C1(C)CC=CC1)OC	REAL250004873439	0	39	-1.0	-51.97	326.48	1.08	-50.89
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873440	0	38	-1.0	-51.49	330.93	-2.89	-54.38
COCC(CS(=O)(=O)[N-]C(=O)CCC1(C)CC1)OC	REAL250004873441	0	41	-1.0	-50.93	340.78	1.48	-49.45
COCC(CS(=O)(=O)[N-]C(=O)C1CCC1F)OC	REAL250004873442	0	35	-1.0	-55.87	302.49	0.17	-55.70
COCC(CS(=O)(=O)[N-]C(=O)CC1(OC)CC1)OC	REAL250004873443	0	39	-1.0	-54.82	331.97	0.29	-54.53
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF)OC	REAL250004873444	0	35	-1.0	-54.05	307.00	0.32	-53.73
COCC(CS(=O)(=O)[N-]C(=O)C(C)(C)CF)OC	REAL250004873445	0	37	-1.0	-47.40	313.94	0.02	-47.38
COCC(CS(=O)(=O)[N-]C(=O)C1CC=CCO1)OC	REAL250004873446	0	37	-1.0	-54.70	317.39	-0.06	-54.76
COCC(CS(=O)(=O)[N-]C(=O)CC1CC(F)C1)OC	REAL250004873447	0	38	-1.0	-53.66	325.76	0.94	-52.72
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873448	0	41	-1.0	-51.69	345.67	1.49	-50.20
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N)OC	REAL250004873449	0	33	-1.0	-47.76	300.04	-0.07	-47.83
COCC(CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])OC	REAL250004873450	0	36	-1.0	-52.77	321.92	-0.04	-52.81
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N)OC	REAL250004873451	0	33	-1.0	-59.57	298.82	-0.17	-59.74
C=C(C)CCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873452	0	38	-1.0	-50.27	327.24	0.78	-49.49
CCC(C(=O)[N-]S(=O)(=O)CC(COC)OC)C(C)C	REAL250004873453	0	43	-1.0	-50.65	338.92	1.85	-48.80
COCC(CS(=O)(=O)[N-]C(=O)C=C(C)C(C)C)OC	REAL250004873454	0	41	-1.0	-53.56	336.18	1.21	-52.35
COCC(CS(=O)(=O)[N-]C(=O)C(C)=C1CC1)OC	REAL250004873455	0	36	-1.0	-54.64	316.22	1.14	-53.50
COCC(CS(=O)(=O)[N-]C(=O)C1CC(F)C1)OC	REAL250004873456	0	35	-1.0	-48.16	304.13	0.15	-48.01
CCC(F)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873457	0	34	-1.0	-49.64	299.28	-0.39	-50.03
COCC(CS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1)OC	REAL250004873458	0	41	-1.0	-53.59	330.65	0.91	-52.68
COCC(CS(=O)(=O)[N-]C(=O)C1=C(C)OCC1)OC	REAL250004873459	0	37	-1.0	-53.39	313.17	-0.64	-54.03
COCC(CS(=O)(=O)[N-]C(=O)CCC(N)=O)OC	REAL250004873460	0	35	-1.0	-52.00	306.19	-4.44	-56.44
COCC(CS(=O)(=O)[N-]C(=O)C1CC1F)OC	REAL250004873461	0	32	-1.0	-47.32	288.63	-0.33	-47.65
COCC(CS(=O)(=O)[N-]C(=O)CN1N=CN=N1)OC	REAL250004873462	0	33	-1.0	-52.24	301.65	-2.05	-54.29
COCC(CS(=O)(=O)[N-]C(=O)CCC=C(C)C)OC	REAL250004873463	0	41	-1.0	-50.69	345.03	1.57	-49.12
COCC(CS(=O)(=O)[N-]C(=O)C=CC1CC1)OC	REAL250004873464	0	36	-1.0	-53.25	316.88	0.99	-52.26
COCC(CS(=O)(=O)[N-]C(=O)C(F)CC1CC1)OC	REAL250004873465	0	38	-1.0	-49.99	331.20	1.17	-48.82
COCC(CS(=O)(=O)[N-]C(=O)C1COC(=O)N1)OC	REAL250004873466	0	34	-1.0	-51.39	300.90	-4.67	-56.06
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1)OC	REAL250004873467	0	34	-1.0	-50.48	303.76	-4.62	-55.10
COCC(CS(=O)(=O)[N-]C(=O)C(C)=CC1CC1)OC	REAL250004873468	0	39	-1.0	-54.55	332.68	1.70	-52.85
COCC(CS(=O)(=O)[N-]C(=O)CCOC1CC1)OC	REAL250004873469	0	39	-1.0	-49.70	334.40	-0.46	-50.16
COCC(CS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1)OC	REAL250004873470	0	38	-1.0	-59.23	318.71	0.60	-58.63
CCSC(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873471	0	38	-1.0	-53.12	334.29	0.69	-52.43
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C)OC	REAL250004873472	0	35	-1.0	-53.69	300.77	0.21	-53.48
COCC(CS(=O)(=O)[N-]C(=O)C(F)CC(C)C)OC	REAL250004873473	0	40	-1.0	-49.80	336.23	0.85	-48.95
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873474	0	35	-1.0	-49.74	319.85	0.58	-49.16
CCC(CC(=O)[N-]S(=O)(=O)CC(COC)OC)OC	REAL250004873475	0	41	-1.0	-53.04	337.14	-0.08	-53.12
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C)OC	REAL250004873476	0	41	-1.0	-53.07	343.69	1.56	-51.51
COCC(CS(=O)(=O)[N-]C(=O)C12CC(C1)CO2)OC	REAL250004873477	0	37	-1.0	-54.41	315.45	-1.25	-55.66
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1)OC	REAL250004873478	0	39	-1.0	-51.27	327.03	0.76	-50.51
COCC(CS(=O)(=O)[N-]C(=O)CC1CC(=O)C1)OC	REAL250004873479	0	37	-1.0	-52.22	319.16	-0.13	-52.35
COCC(CS(=O)(=O)[N-]C(=O)C(C)(C)CC#N)OC	REAL250004873480	0	38	-1.0	-45.09	325.99	0.12	-44.97
COCC(CS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1)OC	REAL250004873481	0	38	-1.0	-53.35	321.50	0.66	-52.69
CCSCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873482	0	35	-1.0	-53.08	313.04	0.05	-53.03
COCC(CS(=O)(=O)[N-]C(=O)C1CCC(C)O1)OC	REAL250004873483	0	39	-1.0	-55.94	328.71	0.04	-55.90
COCC(CS(=O)(=O)[N-]C(=O)CC12CC(C1)C2)OC	REAL250004873484	0	39	-1.0	-52.29	324.92	1.48	-50.81
CCC=CC=CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873485	0	39	-1.0	-53.21	341.16	1.61	-51.60
COCC(CS(=O)(=O)[N-]C(=O)CC1CC=CC1)OC	REAL250004873486	0	39	-1.0	-51.52	327.36	1.30	-50.22
COCC(CS(=O)(=O)[N-]C(=O)CCCCCF)OC	REAL250004873487	0	40	-1.0	-51.56	342.41	1.25	-50.31
COCC(CS(=O)(=O)[N-]C(=O)C1CC(=O)CO1)OC	REAL250004873488	0	35	-1.0	-52.42	310.19	-1.67	-54.09
COCC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2)OC	REAL250004873489	0	36	-1.0	-56.73	314.07	0.81	-55.92
COCC(CS(=O)(=O)[N-]C(=O)C1=CCCOC1)OC	REAL250004873490	0	37	-1.0	-53.02	316.01	-1.01	-54.03
C=CC1(C(=O)[N-]S(=O)(=O)CC(COC)OC)CCC1	REAL250004873491	0	39	-1.0	-54.71	323.58	1.31	-53.40
COCC(CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2)OC	REAL250004873492	0	39	-1.0	-55.32	327.14	1.33	-53.99
COCC(CS(=O)(=O)[N-]C(=O)C1COC(=O)O1)OC	REAL250004873493	0	33	-1.0	-52.26	299.93	-0.89	-53.15
COCC(CS(=O)(=O)[N-]C(=O)[C@@H](C)OC)OC	REAL250004873494	0	35	-1.0	-53.44	305.97	-1.71	-55.15
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21)OC	REAL250004873495	0	39	-1.0	-52.63	324.33	1.33	-51.30
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F)OC	REAL250004873496	0	32	-1.0	-50.76	293.33	-0.24	-51.00
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F)OC	REAL250004873497	0	32	-1.0	-50.12	294.83	-0.27	-50.39
COCC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2)OC	REAL250004873498	0	39	-1.0	-55.78	328.46	1.37	-54.41
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1)OC	REAL250004873499	0	35	-1.0	-57.60	309.69	0.02	-57.58
COCC(CS(=O)(=O)[N-]C(=O)C(F)C1CCC1)OC	REAL250004873500	0	38	-1.0	-50.18	323.75	0.86	-49.32
COCC(CS(=O)(=O)[N-]C(=O)C12CC(C1)OC2)OC	REAL250004873501	0	37	-1.0	-51.29	312.79	-1.48	-52.77
COCC(CS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C)OC	REAL250004873502	0	38	-1.0	-53.35	324.41	0.43	-52.92
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C)OC	REAL250004873503	0	39	-1.0	-55.06	321.49	-1.40	-56.46
COCC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)F)OC	REAL250004873504	0	40	-1.0	-51.40	334.04	0.82	-50.58
COCC(CS(=O)(=O)[N-]C(=O)CN1C=NC=N1)OC	REAL250004873505	0	34	-1.0	-56.05	306.29	0.65	-55.40
C#CCOCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873506	0	34	-1.0	-56.57	308.87	-0.52	-57.09
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250004873507	0	34	-1.0	-53.79	304.70	0.68	-53.11
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1)OC	REAL250004873508	0	33	-1.0	-50.13	296.27	-4.49	-54.62
COCC(CS(=O)(=O)[N-]C(=O)C=CC1CCC1)OC	REAL250004873509	0	39	-1.0	-54.26	330.52	1.45	-52.81
COCC(CS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1)OC	REAL250004873510	0	34	-1.0	-52.42	308.08	-3.45	-55.87
CCCOC1=CC=C(S(=O)(=O)[N-]C(C)=O)C=C1C(C)C	REAL250004873511	0	40	-1.0	-48.10	336.05	3.09	-45.01
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1=CC=CN=C1	REAL250004873512	0	24	-1.0	-45.94	264.28	1.36	-44.58
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1=CC=CO1	REAL250004873513	0	22	-1.0	-48.30	251.73	1.03	-47.27
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1CC1	REAL250004873514	0	22	-1.0	-45.47	242.20	1.51	-43.96
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1=CC=CC=C1	REAL250004873515	0	25	-1.0	-49.18	269.32	3.12	-46.06
CC(C)CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873516	0	27	-1.0	-43.64	269.90	2.06	-41.58
CCCCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873517	0	30	-1.0	-43.86	296.18	3.05	-40.81
CC1=C(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C=CO1	REAL250004873518	0	25	-1.0	-47.67	270.05	1.78	-45.89
O=C(CC1C=CCC1)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873519	0	29	-1.0	-45.81	287.04	3.23	-42.58
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1=COC=C1	REAL250004873520	0	22	-1.0	-49.06	252.05	1.03	-48.03
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1CCC1	REAL250004873521	0	25	-1.0	-45.64	257.87	1.99	-43.65
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1CCCC1	REAL250004873522	0	28	-1.0	-45.45	274.74	2.60	-42.85
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873523	0	30	-1.0	-42.26	284.87	2.52	-39.74
CCOCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873524	0	25	-1.0	-46.75	266.26	0.95	-45.80
CC(C)=CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873525	0	25	-1.0	-46.12	261.37	1.98	-44.14
CC(C)CCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873526	0	30	-1.0	-44.07	292.24	2.79	-41.28
CN1C=C(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C=N1	REAL250004873527	0	25	-1.0	-47.72	273.72	0.82	-46.90
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1CC=CCC1	REAL250004873528	0	29	-1.0	-44.91	285.69	3.16	-41.75
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873529	0	26	-1.0	-49.92	273.39	2.98	-46.94
CSC(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873530	0	25	-1.0	-46.29	273.29	1.74	-44.55
COCCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873531	0	28	-1.0	-45.54	286.85	0.56	-44.98
CCOC(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873532	0	28	-1.0	-47.43	286.48	1.65	-45.78
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873533	0	26	-1.0	-53.78	274.66	1.57	-52.21
CC1CC1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873534	0	25	-1.0	-46.13	263.58	2.18	-43.95
CCC(CC)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873535	0	30	-1.0	-44.07	286.49	3.26	-40.81
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)O1	REAL250004873536	0	25	-1.0	-49.01	273.65	1.85	-47.16
CC1=C(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)OC=C1	REAL250004873537	0	25	-1.0	-48.76	269.62	1.67	-47.09
CSCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873538	0	22	-1.0	-45.04	254.74	1.16	-43.88
CCC(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873539	0	27	-1.0	-44.74	270.35	2.03	-42.71
CSCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873540	0	25	-1.0	-41.82	276.41	1.96	-39.86
CC(C)(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873541	0	27	-1.0	-44.84	272.11	1.93	-42.91
CC(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873542	0	24	-1.0	-44.10	252.21	1.40	-42.70
CCCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873543	0	27	-1.0	-43.87	274.68	2.27	-41.60
CCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873544	0	24	-1.0	-43.73	253.18	1.49	-42.24
O=C(CC1CC1)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873545	0	25	-1.0	-44.52	262.62	2.26	-42.26
CC(=CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C1CC1	REAL250004873546	0	29	-1.0	-45.75	289.27	3.43	-42.32
O=C(C=C1CCCC1)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873547	0	29	-1.0	-47.53	287.11	3.31	-44.22
COC(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873548	0	25	-1.0	-47.11	264.62	0.69	-46.42
COC(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873549	0	25	-1.0	-47.11	264.62	0.69	-46.42
CC(C)OCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873550	0	28	-1.0	-47.02	286.53	1.68	-45.34
CCCOCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873551	0	28	-1.0	-46.55	287.75	1.75	-44.80
CCC(OC)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873552	0	28	-1.0	-45.82	285.68	1.56	-44.26
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873553	0	25	-1.0	-44.29	268.24	1.29	-43.00
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873554	0	30	-1.0	-45.67	286.33	2.42	-43.25
COC(C)CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873555	0	28	-1.0	-45.85	284.49	1.27	-44.58
CCC=C(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873556	0	28	-1.0	-47.19	282.69	2.92	-44.27
CC1=C(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)N=CO1	REAL250004873557	0	24	-1.0	-49.11	266.14	-1.64	-50.75
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1=COC=N1	REAL250004873558	0	21	-1.0	-49.13	246.56	-2.46	-51.59
COCC(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873559	0	28	-1.0	-42.40	285.06	0.49	-41.91
C=CCOCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873560	0	26	-1.0	-46.88	279.16	1.52	-45.36
C=CCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873561	0	25	-1.0	-43.56	265.99	2.05	-41.51
O=C(CCC1CC1)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873562	0	28	-1.0	-43.92	284.79	3.06	-40.86
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873563	0	30	-1.0	-43.91	286.25	2.55	-41.36
COC(C)(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873564	0	28	-1.0	-48.53	278.13	1.14	-47.39
CCCC(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873565	0	30	-1.0	-44.78	291.85	2.78	-42.00
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1CC=CC1	REAL250004873566	0	26	-1.0	-44.92	267.22	2.50	-42.42
O=C(CC1CCC1)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873567	0	28	-1.0	-44.75	279.58	2.79	-41.96
CCC=CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873568	0	25	-1.0	-46.20	266.35	2.10	-44.10
CCC1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CC1	REAL250004873569	0	28	-1.0	-46.96	284.74	2.71	-44.25
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1=COCC1	REAL250004873570	0	24	-1.0	-46.39	259.43	0.59	-45.80
CC(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C1CC1	REAL250004873571	0	28	-1.0	-44.32	282.17	2.84	-41.48
CCOCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873572	0	28	-1.0	-42.10	287.21	0.76	-41.34
CC1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CCC1	REAL250004873573	0	28	-1.0	-46.40	277.04	2.53	-43.87
C=CCCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873574	0	28	-1.0	-43.73	287.49	2.83	-40.90
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1=CCCC1	REAL250004873575	0	26	-1.0	-48.02	269.72	2.64	-45.38
CN1C=CC(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)=C1	REAL250004873576	0	26	-1.0	-53.31	278.48	2.65	-50.66
O=C(C=C1CCC1)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873577	0	26	-1.0	-47.63	270.85	2.70	-44.93
CC=C(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873578	0	25	-1.0	-47.43	262.11	2.10	-45.33
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1CC12CCC2	REAL250004873579	0	29	-1.0	-46.59	289.51	3.44	-43.15
CC1CC(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C1	REAL250004873580	0	28	-1.0	-45.60	279.41	2.66	-42.94
CC1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CC1	REAL250004873581	0	25	-1.0	-46.05	261.89	2.19	-43.86
CSC=CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873582	0	23	-1.0	-45.28	267.33	1.64	-43.64
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873583	0	28	-1.0	-45.38	278.81	2.66	-42.72
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873584	0	25	-1.0	-46.42	272.44	1.84	-44.58
CC1=C(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CCC1	REAL250004873585	0	29	-1.0	-48.04	287.95	3.31	-44.73
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873586	0	28	-1.0	-45.37	278.80	2.66	-42.71
CC1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)COC1	REAL250004873587	0	26	-1.0	-47.27	268.65	-0.16	-47.43
C#CCCCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873588	0	29	-1.0	-44.16	301.96	3.57	-40.59
CC1=C(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)OC=N1	REAL250004873589	0	24	-1.0	-45.70	264.40	-1.69	-47.39
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1=CN=CN=C1	REAL250004873590	0	23	-1.0	-41.40	259.22	1.15	-40.25
CC#CCCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873591	0	29	-1.0	-46.60	302.29	3.75	-42.85
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1C=CCCC1	REAL250004873592	0	29	-1.0	-45.46	285.34	3.16	-42.30
CC(=O)NCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873593	0	25	-1.0	-42.29	270.06	-1.58	-43.87
C#CCCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873594	0	26	-1.0	-45.35	280.46	2.79	-42.56
CC1(CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CC1	REAL250004873595	0	28	-1.0	-44.08	282.61	2.73	-41.35
CCC(C)CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873596	0	30	-1.0	-43.64	288.13	2.72	-40.92
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873597	0	25	-1.0	-46.10	263.58	2.18	-43.92
CC1=CC(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)=CO1	REAL250004873598	0	25	-1.0	-49.25	273.96	1.86	-47.39
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873599	0	25	-1.0	-51.88	270.77	0.16	-51.72
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873600	0	27	-1.0	-44.48	278.21	2.04	-42.44
O=C(CC1=COC=C1)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873601	0	25	-1.0	-45.72	272.43	1.67	-44.05
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873602	0	25	-1.0	-46.11	263.58	2.18	-43.93
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1=CC=NC=N1	REAL250004873603	0	23	-1.0	-45.63	260.15	1.03	-44.60
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1(F)CCC1	REAL250004873604	0	25	-1.0	-43.93	264.84	2.05	-41.88
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873605	0	24	-1.0	-40.85	263.26	-0.12	-40.97
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873606	0	28	-1.0	-36.46	284.16	2.14	-34.32
O=C(CCC(F)F)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873607	0	24	-1.0	-43.07	265.84	1.76	-41.31
CC=C(CC)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873608	0	28	-1.0	-47.61	283.08	2.79	-44.82
O=C(COC(F)F)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873609	0	22	-1.0	-44.69	256.00	0.34	-44.35
CN1N=CC(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)=N1	REAL250004873610	0	24	-1.0	-46.97	268.06	-0.84	-47.81
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873611	0	28	-1.0	-46.03	284.97	2.95	-43.08
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1CC1(F)F	REAL250004873612	0	22	-1.0	-43.55	255.20	1.66	-41.89
CCC(C)=CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873613	0	28	-1.0	-45.54	282.85	2.75	-42.79
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873614	0	28	-1.0	-44.70	280.88	2.33	-42.37
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@H]1C[C@@H]1C1CC1	REAL250004873615	0	29	-1.0	-46.27	295.88	3.76	-42.51
CCC1CC1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873616	0	28	-1.0	-45.43	279.51	2.89	-42.54
N#CCCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873617	0	25	-1.0	-47.60	274.03	2.01	-45.59
N#CC1(CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CC1	REAL250004873618	0	26	-1.0	-52.24	279.67	2.31	-49.93
CN1C=CC(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)=N1	REAL250004873619	0	25	-1.0	-54.96	273.17	0.79	-54.17
CC1CC1CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873620	0	28	-1.0	-44.51	284.00	2.94	-41.57
CN1C=C(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)N=N1	REAL250004873621	0	24	-1.0	-49.42	268.67	-0.68	-50.10
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873622	0	25	-1.0	-48.19	268.43	2.64	-45.55
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873623	0	29	-1.0	-43.96	295.57	3.02	-40.94
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1CC12CC2	REAL250004873624	0	26	-1.0	-46.51	274.64	2.98	-43.53
CC1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CC1F	REAL250004873625	0	25	-1.0	-50.13	266.59	2.29	-47.84
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1(F)CC1	REAL250004873626	0	22	-1.0	-43.63	248.86	1.57	-42.06
COC1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CC1	REAL250004873627	0	26	-1.0	-44.14	272.29	0.75	-43.39
N#CCCCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873628	0	28	-1.0	-44.89	295.53	2.79	-42.10
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1(CF)CC1	REAL250004873629	0	25	-1.0	-48.38	266.08	2.59	-45.79
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1CC2CC2C1	REAL250004873630	0	29	-1.0	-44.99	284.17	3.27	-41.72
CCCC=CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873631	0	28	-1.0	-45.89	287.85	2.88	-43.01
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873632	0	25	-1.0	-49.09	270.91	1.68	-47.41
CC(CF)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873633	0	24	-1.0	-39.66	258.21	1.51	-38.15
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@H]1C[C@H]2C[C@H]2C1	REAL250004873634	0	29	-1.0	-45.43	285.94	3.34	-42.09
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1CC2(CC2)C1	REAL250004873635	0	29	-1.0	-45.99	290.34	3.37	-42.62
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873636	0	24	-1.0	-43.07	265.79	1.05	-42.02
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1=CC=CN=N1	REAL250004873637	0	23	-1.0	-49.46	260.19	0.13	-49.33
COCC=CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873638	0	26	-1.0	-47.22	278.62	0.38	-46.84
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873639	0	24	-1.0	-50.17	265.03	0.92	-49.25
CC1=COC(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)=C1	REAL250004873640	0	25	-1.0	-48.52	273.63	1.72	-46.80
CC1=C(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)NC=N1	REAL250004873641	0	25	-1.0	-46.65	268.43	1.05	-45.60
O=C(COC1CC1)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873642	0	26	-1.0	-47.62	276.62	1.73	-45.89
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1(C2CC2)CC1	REAL250004873643	0	29	-1.0	-46.01	286.36	3.66	-42.35
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1=NC=CC=N1	REAL250004873644	0	23	-1.0	-54.84	260.78	0.42	-54.42
O=C(CC1=CON=C1)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873645	0	24	-1.0	-43.49	266.67	1.11	-42.38
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@]12C[C@H]1CCC2	REAL250004873646	0	29	-1.0	-48.13	287.48	3.31	-44.82
CC1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C=CCC1	REAL250004873647	0	29	-1.0	-46.02	287.07	3.04	-42.98
CC1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CC=CC1	REAL250004873648	0	29	-1.0	-45.31	286.84	3.02	-42.29
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1CCC1F	REAL250004873649	0	25	-1.0	-49.20	262.85	2.10	-47.10
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@@H]1C[C@H]1CF	REAL250004873650	0	25	-1.0	-46.42	270.16	2.32	-44.10
CC(C)(CF)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873651	0	27	-1.0	-40.16	277.11	2.02	-38.14
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873652	0	23	-1.0	-40.73	263.19	1.94	-38.79
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873653	0	23	-1.0	-52.81	259.16	1.77	-51.04
C=C(C)CCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873654	0	28	-1.0	-43.67	287.60	2.72	-40.95
CC(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)=C1CC1	REAL250004873655	0	26	-1.0	-47.92	276.58	3.07	-44.85
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1CC(F)C1	REAL250004873656	0	25	-1.0	-45.85	265.05	2.11	-43.74
CCC(F)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873657	0	24	-1.0	-43.01	259.65	1.54	-41.47
NC(=O)CCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873658	0	25	-1.0	-44.81	269.36	-2.44	-47.25
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1CC1F	REAL250004873659	0	22	-1.0	-41.07	248.99	1.61	-39.46
O=C(C=CC1CC1)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873660	0	26	-1.0	-46.38	277.25	2.92	-43.46
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873661	0	29	-1.0	-47.56	293.04	3.63	-43.93
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873662	0	25	-1.0	-46.10	263.58	2.18	-43.92
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@@H]1CC=CCC1	REAL250004873663	0	29	-1.0	-44.92	285.69	3.16	-41.76
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873664	0	28	-1.0	-38.07	289.14	2.13	-35.94
CCSCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873665	0	25	-1.0	-45.29	276.21	2.05	-43.24
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873666	0	29	-1.0	-45.67	285.28	3.41	-42.26
CCC=CC=CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873667	0	29	-1.0	-46.69	301.53	3.54	-43.15
O=C(CC1CC=CC1)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873668	0	29	-1.0	-44.73	287.72	3.24	-41.49
C=CC1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CCC1	REAL250004873669	0	29	-1.0	-47.01	286.75	3.31	-43.70
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C[C@H]12	REAL250004873670	0	29	-1.0	-47.35	290.31	3.33	-44.02
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873671	0	25	-1.0	-47.12	264.62	0.70	-46.42
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004873672	0	29	-1.0	-46.51	280.97	3.12	-43.39
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@@H]1CC1(F)F	REAL250004873673	0	22	-1.0	-43.75	255.20	1.66	-42.09
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@H]1CC1(F)F	REAL250004873674	0	22	-1.0	-43.55	255.19	1.66	-41.89
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C[C@@H]12	REAL250004873675	0	29	-1.0	-48.06	291.62	3.36	-44.70
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)[C@H]1C	REAL250004873676	0	28	-1.0	-46.95	283.06	2.83	-44.12
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873677	0	24	-1.0	-49.69	266.66	2.59	-47.10
C#CCOCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873678	0	24	-1.0	-48.93	272.04	1.48	-47.45
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873679	0	24	-1.0	-47.22	265.06	2.63	-44.59
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@H]1CC(=O)N1	REAL250004873680	0	23	-1.0	-43.76	256.63	-2.56	-46.32
O=C(C=CC1CCC1)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250004873681	0	29	-1.0	-46.25	293.69	3.45	-42.80
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)O1	REAL250004873682	0	24	-1.0	-46.03	268.44	-1.52	-47.55
CCCCCCOCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873683	0	36	-1.0	-54.10	319.61	2.75	-51.35
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004873684	0	25	-1.0	-53.40	265.62	-2.41	-55.81
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C(Cl)O1	REAL250004873685	0	21	-1.0	-50.32	236.16	0.29	-50.03
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004873686	0	28	-1.0	-57.92	272.68	0.72	-57.20
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)CC(F)F	REAL250004873687	0	27	-1.0	-50.27	270.44	2.10	-48.17
O=C([N-]S(=O)(=O)CC(F)F)C1CCOCC1	REAL250004873688	0	28	-1.0	-52.81	252.27	-0.49	-53.30
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C(F)C(F)=C1	REAL250004873689	0	24	-1.0	-50.24	249.37	1.91	-48.33
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1F	REAL250004873690	0	28	-1.0	-55.20	272.30	1.17	-54.03
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873691	0	27	-1.0	-56.24	267.95	2.05	-54.19
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004873692	0	28	-1.0	-55.63	273.54	1.88	-53.75
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873693	0	25	-1.0	-54.96	257.52	2.18	-52.78
O=C(CC1=CC=CC(F)=C1)[N-]S(=O)(=O)CC(F)F	REAL250004873694	0	27	-1.0	-51.21	265.47	2.43	-48.78
O=C(CC1CCCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004873695	0	33	-1.0	-52.05	278.90	2.61	-49.44
O=C(CC1=CC=CC=C1Cl)[N-]S(=O)(=O)CC(F)F	REAL250004873696	0	27	-1.0	-52.87	272.97	2.80	-50.07
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004873697	0	31	-1.0	-55.38	289.38	2.84	-52.54
O=C([N-]S(=O)(=O)CC(F)F)C1=CC(F)=CC(F)=C1	REAL250004873698	0	24	-1.0	-48.74	249.50	1.92	-46.82
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873699	0	31	-1.0	-56.42	287.37	1.72	-54.70
O=C(CN1CCSC1=O)[N-]S(=O)(=O)CC(F)F	REAL250004873700	0	26	-1.0	-59.04	262.94	-0.27	-59.31
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C(C)S1	REAL250004873701	0	27	-1.0	-55.05	267.84	2.19	-52.86
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004873702	0	30	-1.0	-52.77	280.46	3.04	-49.73
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1F	REAL250004873703	0	27	-1.0	-52.73	263.37	2.49	-50.24
COC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC=C1C	REAL250004873704	0	31	-1.0	-56.58	286.20	1.82	-54.76
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004873705	0	27	-1.0	-50.90	263.78	-1.49	-52.39
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873706	0	30	-1.0	-54.00	284.61	2.13	-51.87
O=C([N-]S(=O)(=O)CC(F)F)C1CC2CCC1C2	REAL250004873707	0	31	-1.0	-54.08	265.07	2.22	-51.86
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1Cl	REAL250004873708	0	24	-1.0	-56.22	249.21	2.26	-53.96
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C(F)C=C1	REAL250004873709	0	24	-1.0	-51.16	243.08	1.85	-49.31
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C(Cl)C=C1	REAL250004873710	0	24	-1.0	-51.46	253.40	2.30	-49.16
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CN=C1	REAL250004873711	0	23	-1.0	-53.26	231.65	0.02	-53.24
O=C(CC1=CC=CS1)[N-]S(=O)(=O)CC(F)F	REAL250004873712	0	24	-1.0	-51.00	249.28	1.48	-49.52
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C([N+](=O)[O-])C=C1	REAL250004873713	0	26	-1.0	-47.48	264.86	2.45	-45.03
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)SC=C1	REAL250004873714	0	24	-1.0	-54.12	244.77	1.35	-52.77
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004873715	0	24	-1.0	-55.64	249.67	1.50	-54.14
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC(Cl)=C1	REAL250004873716	0	24	-1.0	-54.70	253.41	2.30	-52.40
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)CC(F)F	REAL250004873717	0	25	-1.0	-55.12	251.63	1.06	-54.06
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004873718	0	28	-1.0	-55.01	266.09	1.10	-53.91
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1F	REAL250004873719	0	24	-1.0	-60.98	241.23	1.84	-59.14
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)CC(F)F	REAL250004873720	0	30	-1.0	-51.59	280.45	3.17	-48.42
O=C([N-]S(=O)(=O)CC(F)F)C1CCCCC1	REAL250004873721	0	30	-1.0	-52.75	261.22	1.94	-50.81
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004873722	0	33	-1.0	-55.92	296.83	3.70	-52.22
O=C([N-]S(=O)(=O)CC(F)F)C1=CSC=C1	REAL250004873723	0	21	-1.0	-55.40	227.84	0.66	-54.74
O=C(CCC1=CC=C(F)C=C1)[N-]S(=O)(=O)CC(F)F	REAL250004873724	0	30	-1.0	-49.16	286.87	3.24	-45.92
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(F)=C1	REAL250004873725	0	28	-1.0	-59.13	270.63	1.14	-57.99
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CO1	REAL250004873726	0	24	-1.0	-54.74	237.42	0.44	-54.30
O=C(CC1C=CCC1)[N-]S(=O)(=O)CC(F)F	REAL250004873727	0	28	-1.0	-53.14	254.41	1.89	-51.25
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873728	0	31	-1.0	-58.61	291.74	1.50	-57.11
O=C([N-]S(=O)(=O)CC(F)F)C1=CC2=C(N1)SC=C2	REAL250004873729	0	25	-1.0	-53.44	260.27	0.60	-52.84
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873730	0	25	-1.0	-54.55	257.81	2.16	-52.39
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)CC(F)F)C1(C)C	REAL250004873731	0	37	-1.0	-55.37	317.00	3.93	-51.44
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873732	0	33	-1.0	-51.78	301.86	3.84	-47.94
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873733	0	28	-1.0	-59.08	266.16	1.08	-58.00
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004873734	0	31	-1.0	-52.50	288.56	1.67	-50.83
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C2OCOC2=C1	REAL250004873735	0	27	-1.0	-54.86	262.70	0.46	-54.40
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004873736	0	25	-1.0	-50.74	257.48	2.19	-48.55
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873737	0	27	-1.0	-55.37	252.73	2.40	-52.97
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873738	0	30	-1.0	-55.83	274.11	3.07	-52.76
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC(C)=C1	REAL250004873739	0	30	-1.0	-57.92	279.48	3.10	-54.82
O=C(CC1=CC=C(Cl)C=C1)[N-]S(=O)(=O)CC(F)F	REAL250004873740	0	27	-1.0	-49.30	275.79	2.89	-46.41
O=C(CCC1CCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004873741	0	33	-1.0	-51.28	285.65	2.79	-48.49
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004873742	0	31	-1.0	-55.02	287.94	2.03	-52.99
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC(F)=C1	REAL250004873743	0	24	-1.0	-55.13	243.09	1.85	-53.28
O=C(CC1=CC=C(F)C=C1)[N-]S(=O)(=O)CC(F)F	REAL250004873744	0	27	-1.0	-49.32	265.46	2.43	-46.89
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CS1	REAL250004873745	0	21	-1.0	-54.64	227.87	0.71	-53.93
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C(F)C=C1F	REAL250004873746	0	24	-1.0	-54.59	247.63	1.91	-52.68
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)F)C=C1C	REAL250004873747	0	33	-1.0	-53.75	297.47	3.57	-50.18
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873748	0	33	-1.0	-56.52	300.94	1.16	-55.36
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=NN1C	REAL250004873749	0	27	-1.0	-55.17	256.63	-0.07	-55.24
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873750	0	33	-1.0	-51.75	304.00	1.43	-50.32
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873751	0	30	-1.0	-50.14	282.69	0.19	-49.95
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004873752	0	26	-1.0	-59.25	254.12	0.50	-58.75
O=C([N-]S(=O)(=O)CC(F)F)C1=C2N=CC=CN2N=C1	REAL250004873753	0	26	-1.0	-68.91	260.38	0.62	-68.29
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004873754	0	30	-1.0	-56.29	279.56	3.22	-53.07
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)=C1	REAL250004873755	0	30	-1.0	-55.56	274.11	3.08	-52.48
O=C(CC1=CC=CC=C1F)[N-]S(=O)(=O)CC(F)F	REAL250004873756	0	27	-1.0	-55.41	264.48	2.40	-53.01
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873757	0	31	-1.0	-55.65	288.05	2.87	-52.78
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873758	0	27	-1.0	-57.25	258.09	2.45	-54.80
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1C	REAL250004873759	0	30	-1.0	-58.10	275.05	2.99	-55.11
O=C(CSC1=CC=NC=C1)[N-]S(=O)(=O)CC(F)F	REAL250004873760	0	27	-1.0	-50.92	272.70	1.06	-49.86
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873761	0	31	-1.0	-56.41	285.83	2.72	-53.69
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873762	0	31	-1.0	-54.59	288.56	1.67	-52.92
O=C(CCC1CCCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004873763	0	36	-1.0	-51.23	301.23	3.35	-47.88
O=C(CCCC1=CC=CS1)[N-]S(=O)(=O)CC(F)F	REAL250004873764	0	30	-1.0	-52.25	292.18	3.05	-49.20
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004873765	0	30	-1.0	-56.13	289.50	2.84	-53.29
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873766	0	30	-1.0	-56.49	288.51	2.78	-53.71
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004873767	0	26	-1.0	-53.36	261.78	0.14	-53.22
CN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004873768	0	24	-1.0	-55.02	241.09	-0.52	-55.54
O=C(CCN1C(=O)CCC1=O)[N-]S(=O)(=O)CC(F)F	REAL250004873769	0	30	-1.0	-61.67	285.79	-0.18	-61.85
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004873770	0	26	-1.0	-52.83	272.41	1.33	-51.50
NC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004873771	0	33	-1.0	-57.96	288.91	-1.84	-59.80
O=C([N-]S(=O)(=O)CC(F)F)C1CC=CCC1	REAL250004873772	0	28	-1.0	-52.24	253.06	1.82	-50.42
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C(C)O1	REAL250004873773	0	27	-1.0	-55.06	259.32	1.27	-53.79
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873774	0	31	-1.0	-55.15	286.52	3.41	-51.74
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873775	0	31	-1.0	-55.81	289.38	2.84	-52.97
O=C(COC1=CC=C(F)C=C1)[N-]S(=O)(=O)CC(F)F	REAL250004873776	0	28	-1.0	-52.42	274.38	2.22	-50.20
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C(Cl)S1	REAL250004873777	0	21	-1.0	-50.17	244.88	1.33	-48.84
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873778	0	31	-1.0	-54.89	290.39	3.54	-51.35
CC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004873779	0	34	-1.0	-57.98	296.54	0.76	-57.22
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873780	0	30	-1.0	-52.74	275.81	2.85	-49.89
O=C(CN1C=CC=CC1=O)[N-]S(=O)(=O)CC(F)F	REAL250004873781	0	27	-1.0	-61.81	263.23	0.99	-60.82
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C2CCCC2=C1	REAL250004873782	0	31	-1.0	-58.18	282.24	3.69	-54.49
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873783	0	32	-1.0	-49.87	297.58	1.93	-47.94
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004873784	0	31	-1.0	-56.44	291.74	1.52	-54.92
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004873785	0	28	-1.0	-58.07	271.16	-1.43	-59.50
O=C(CCC1=CC=CC=C1F)[N-]S(=O)(=O)CC(F)F	REAL250004873786	0	30	-1.0	-54.34	286.02	3.21	-51.13
N#CCSCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873787	0	22	-1.0	-54.96	242.92	0.45	-54.51
O=C([N-]S(=O)(=O)CC(F)F)C1=CC2=CC=CC=C2O1	REAL250004873788	0	27	-1.0	-56.35	266.15	2.07	-54.28
CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1	REAL250004873789	0	33	-1.0	-51.07	293.89	3.58	-47.49
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873790	0	25	-1.0	-57.78	240.76	1.64	-56.14
O=C([N-]S(=O)(=O)CC(F)F)C1=CC2=C(CCC2)S1	REAL250004873791	0	28	-1.0	-56.64	273.75	2.73	-53.91
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004873792	0	31	-1.0	-54.87	290.38	3.56	-51.31
COC(=O)NCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873793	0	25	-1.0	-47.60	248.54	-3.52	-51.12
CCSCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873794	0	27	-1.0	-49.13	265.24	1.51	-47.62
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004873795	0	27	-1.0	-55.77	262.50	1.29	-54.48
NC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873796	0	28	-1.0	-67.58	271.18	-1.43	-69.01
CN1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1=O	REAL250004873797	0	31	-1.0	-52.24	277.75	-0.08	-52.32
CN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CC1=O	REAL250004873798	0	27	-1.0	-50.06	261.49	0.56	-49.50
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873799	0	31	-1.0	-54.82	284.55	1.64	-53.18
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=NN1C	REAL250004873800	0	30	-1.0	-55.97	278.96	0.66	-55.31
CCCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=NN1C	REAL250004873801	0	33	-1.0	-56.41	300.46	1.44	-54.97
CCC1=NNC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873802	0	27	-1.0	-50.38	261.19	-0.59	-50.97
O=C(CCC1CCCO1)[N-]S(=O)(=O)CC(F)F	REAL250004873803	0	31	-1.0	-53.11	276.96	0.48	-52.63
O=C([N-]S(=O)(=O)CC(F)F)C1COCCO1	REAL250004873804	0	26	-1.0	-53.63	244.16	-1.34	-54.97
O=C(CN1C=C([N+](=O)[O-])C=N1)[N-]S(=O)(=O)CC(F)F	REAL250004873805	0	26	-1.0	-53.44	269.44	0.53	-52.91
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873806	0	26	-1.0	-49.06	253.16	1.07	-47.99
O=C(COC1CCCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004873807	0	34	-1.0	-54.75	295.52	2.27	-52.48
O=C(CCOCC(F)(F)F)[N-]S(=O)(=O)CC(F)F	REAL250004873808	0	27	-1.0	-47.53	274.14	-0.12	-47.65
CCOCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873809	0	30	-1.0	-52.97	276.07	0.19	-52.78
CC(C)OCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873810	0	30	-1.0	-49.56	274.84	0.17	-49.39
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873811	0	28	-1.0	-57.49	269.29	-0.62	-58.11
CN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(=O)NC1=O	REAL250004873812	0	27	-1.0	-54.71	264.89	-1.84	-56.55
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873813	0	25	-1.0	-61.55	242.02	0.23	-61.32
O=C([N-]S(=O)(=O)CC(F)F)C1=NOC2=C1CCCC2	REAL250004873814	0	30	-1.0	-58.79	275.34	1.64	-57.15
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C([N+](=O)[O-])N1	REAL250004873815	0	24	-1.0	-45.82	253.62	1.01	-44.81
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873816	0	28	-1.0	-52.22	271.63	0.53	-51.69
O=C(COCC1CC1)[N-]S(=O)(=O)CC(F)F	REAL250004873817	0	28	-1.0	-54.63	265.29	1.19	-53.44
CC(C)(C)C1=NNC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873818	0	33	-1.0	-50.80	300.08	0.55	-50.25
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004873819	0	27	-1.0	-56.65	258.08	2.46	-54.19
O=C([N-]S(=O)(=O)CC(F)F)C1=CC2=CC=CC=C2C=C1	REAL250004873820	0	30	-1.0	-58.01	282.77	4.05	-53.96
O=C(CC1CCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004873821	0	30	-1.0	-52.03	262.24	1.98	-50.05
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873822	0	31	-1.0	-62.67	285.86	3.10	-59.57
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1C	REAL250004873823	0	30	-1.0	-56.09	269.55	2.95	-53.14
O=C(CC1=CSC=C1)[N-]S(=O)(=O)CC(F)F	REAL250004873824	0	24	-1.0	-50.64	249.04	1.31	-49.33
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873825	0	35	-1.0	-51.29	296.57	3.50	-47.79
N#CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873826	0	28	-1.0	-61.28	278.92	2.95	-58.33
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC2=CC=CC=C21	REAL250004873827	0	30	-1.0	-60.94	278.13	3.99	-56.95
CCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1	REAL250004873828	0	33	-1.0	-53.47	295.55	3.56	-49.91
CCCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873829	0	32	-1.0	-50.91	285.04	2.49	-48.42
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873830	0	31	-1.0	-54.43	292.54	-1.97	-56.40
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873831	0	27	-1.0	-58.81	259.85	-2.30	-61.11
O=C(CC1CCCO1)[N-]S(=O)(=O)CC(F)F	REAL250004873832	0	28	-1.0	-57.18	255.14	0.40	-56.78
COCCSCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873833	0	28	-1.0	-51.46	277.24	-0.22	-51.68
O=C(CCCC1CCCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004873834	0	39	-1.0	-51.43	322.73	4.12	-47.31
CCOC1CC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873835	0	28	-1.0	-50.88	265.13	0.07	-50.81
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873836	0	25	-1.0	-47.81	243.07	0.38	-47.43
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873837	0	28	-1.0	-47.57	261.87	1.06	-46.51
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873838	0	31	-1.0	-49.22	286.01	1.62	-47.60
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873839	0	27	-1.0	-49.62	258.26	-2.09	-51.71
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004873840	0	24	-1.0	-56.24	241.01	0.51	-55.73
O=C([N-]S(=O)(=O)CC(F)F)C1(C2=CC=CC=C2)CC1	REAL250004873841	0	31	-1.0	-54.22	280.18	4.20	-50.02
C=CCSCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873842	0	25	-1.0	-52.52	256.38	1.27	-51.25
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)OC=C1	REAL250004873843	0	24	-1.0	-55.74	236.98	0.33	-55.41
CC1=C(C)C(C(=O)[N-]S(=O)(=O)CC(F)F)=C(C)O1	REAL250004873844	0	30	-1.0	-57.84	284.41	1.93	-55.91
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)N1C	REAL250004873845	0	28	-1.0	-57.99	260.91	2.14	-55.85
CN1C=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873846	0	27	-1.0	-55.07	270.91	2.37	-52.70
CN1C(C(=O)[N-]S(=O)(=O)CC(F)F)=CC=C1[N+](=O)[O-]	REAL250004873847	0	27	-1.0	-46.24	266.47	3.08	-43.16
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004873848	0	28	-1.0	-56.45	274.67	-0.43	-56.88
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873849	0	28	-1.0	-58.76	272.40	2.74	-56.02
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873850	0	27	-1.0	-51.83	259.11	2.47	-49.36
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C2OCCC2=C1	REAL250004873851	0	29	-1.0	-55.51	272.57	1.63	-53.88
O=C([N-]S(=O)(=O)CC(F)F)C1=CC(C2CC2)=NN1	REAL250004873852	0	28	-1.0	-50.64	269.67	0.18	-50.46
CC(CC(=O)[N-]S(=O)(=O)CC(F)F)CC(C)(C)C	REAL250004873853	0	38	-1.0	-51.24	307.08	2.96	-48.28
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C(C)N1C	REAL250004873854	0	31	-1.0	-61.72	281.06	2.25	-59.47
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)CC(F)F	REAL250004873855	0	27	-1.0	-51.14	261.20	1.29	-49.85
O=C(CCC1=CC=CS1)[N-]S(=O)(=O)CC(F)F	REAL250004873856	0	27	-1.0	-50.60	270.68	2.26	-48.34
CSC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004873857	0	28	-1.0	-54.38	276.73	2.78	-51.60
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873858	0	26	-1.0	-50.74	257.84	0.55	-50.19
O=C(COCC1=CC=CC=C1)[N-]S(=O)(=O)CC(F)F	REAL250004873859	0	31	-1.0	-55.87	293.53	2.66	-53.21
O=C(COC1CCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004873860	0	31	-1.0	-54.92	278.56	1.65	-53.27
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873861	0	30	-1.0	-49.46	278.57	-1.28	-50.74
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)CC(F)F	REAL250004873862	0	27	-1.0	-50.51	261.45	0.35	-50.16
CN(CC(=O)[N-]S(=O)(=O)CC(F)F)S(C)(=O)=O	REAL250004873863	0	28	-1.0	-48.18	273.40	-3.13	-51.31
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873864	0	27	-1.0	-60.42	255.31	-0.60	-61.02
O=C(CCCNC(=O)C1CC1)[N-]S(=O)(=O)CC(F)F	REAL250004873865	0	34	-1.0	-52.94	312.16	0.08	-52.86
CC(C)SCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873866	0	27	-1.0	-52.80	261.85	1.34	-51.46
CCCCSCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873867	0	30	-1.0	-52.32	286.57	2.29	-50.03
O=C([N-]S(=O)(=O)CC(F)F)C1=CC(F)=CC=C1F	REAL250004873868	0	24	-1.0	-55.74	247.64	1.91	-53.83
CC1=CC(OCC(=O)[N-]S(=O)(=O)CC(F)F)=NO1	REAL250004873869	0	27	-1.0	-56.61	267.80	-0.90	-57.51
COC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873870	0	28	-1.0	-58.18	270.41	2.25	-55.93
O=C(CCN1C=CC=CC1=O)[N-]S(=O)(=O)CC(F)F	REAL250004873871	0	30	-1.0	-59.87	284.26	1.44	-58.43
NC(=O)NCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873872	0	32	-1.0	-59.31	295.77	-3.51	-62.82
CC(C)(C)SCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873873	0	30	-1.0	-53.49	278.44	1.82	-51.67
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873874	0	29	-1.0	-52.45	276.19	1.14	-51.31
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873875	0	33	-1.0	-48.68	296.45	-0.88	-49.56
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873876	0	29	-1.0	-51.45	279.27	1.29	-50.16
O=C([N-]S(=O)(=O)CC(F)F)C1CC(=O)N(C2CC2)C1	REAL250004873877	0	32	-1.0	-54.94	288.13	0.90	-54.04
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873878	0	32	-1.0	-51.60	299.50	1.92	-49.68
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC2=CNN=C21	REAL250004873879	0	27	-1.0	-73.51	263.32	0.57	-72.94
O=C([N-]S(=O)(=O)CC(F)F)C1=C2NN=CC2=CC=C1	REAL250004873879	1	27	-1.0	-59.66	261.10	0.56	-59.10
O=C([N-]S(=O)(=O)CC(F)F)C1CC1(Cl)Cl	REAL250004873880	0	21	-1.0	-47.89	242.57	1.19	-46.70
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004873881	0	28	-1.0	-56.53	285.73	1.74	-54.79
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004873882	0	27	-1.0	-55.17	271.18	2.29	-52.88
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1C	REAL250004873883	0	34	-1.0	-61.59	302.80	3.13	-58.46
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873884	0	31	-1.0	-62.40	285.40	2.86	-59.54
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1[N+](=O)[O-]	REAL250004873885	0	26	-1.0	-66.68	260.89	3.24	-63.44
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC([N+](=O)[O-])=C1	REAL250004873886	0	26	-1.0	-56.57	264.87	2.44	-54.13
CCCCCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873887	0	38	-1.0	-51.19	328.04	4.05	-47.14
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873888	0	28	-1.0	-62.14	264.01	2.18	-59.96
CCCCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873889	0	35	-1.0	-51.05	306.54	3.27	-47.78
CCCCCCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873890	0	41	-1.0	-51.22	349.53	4.84	-46.38
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1	REAL250004873891	0	33	-1.0	-54.30	291.67	3.27	-51.03
COC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1	REAL250004873892	0	31	-1.0	-56.47	291.40	2.40	-54.07
O=C(CCCC1=CC=CC=C1)[N-]S(=O)(=O)CC(F)F	REAL250004873893	0	33	-1.0	-52.73	301.95	3.95	-48.78
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873894	0	30	-1.0	-50.59	280.03	-0.05	-50.64
O=C([N-]S(=O)(=O)CC(F)F)C1=CN2C=CC=CC2=N1	REAL250004873895	0	27	-1.0	-64.02	265.41	2.10	-61.92
CCCSCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873896	0	27	-1.0	-52.49	265.07	1.50	-50.99
CC(=CC(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250004873897	0	28	-1.0	-52.95	256.64	2.08	-50.87
COC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC=N1	REAL250004873898	0	27	-1.0	-54.03	264.04	-1.50	-55.53
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=NC(Cl)=C1	REAL250004873899	0	23	-1.0	-50.64	248.71	0.43	-50.21
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CN1	REAL250004873900	0	26	-1.0	-66.38	260.21	-3.71	-70.09
O=C(CN1C=CC([N+](=O)[O-])=N1)[N-]S(=O)(=O)CC(F)F	REAL250004873901	0	26	-1.0	-61.59	269.72	1.49	-60.10
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC2=C1OCO2	REAL250004873902	0	27	-1.0	-61.94	262.04	1.04	-60.90
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)CC(F)F	REAL250004873903	0	32	-1.0	-53.55	280.05	3.25	-50.30
CC(=CC(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1	REAL250004873904	0	31	-1.0	-52.86	289.01	3.63	-49.23
O=C(C=C1CCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004873905	0	28	-1.0	-54.94	254.47	1.96	-52.98
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873906	0	27	-1.0	-52.50	257.55	0.52	-51.98
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873907	0	31	-1.0	-59.04	288.01	2.01	-57.03
CN1C=C(CCC(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004873908	0	30	-1.0	-53.29	283.27	0.96	-52.33
O=C([N-]S(=O)(=O)CC(F)F)C1=C(Cl)N=CS1	REAL250004873909	0	20	-1.0	-53.69	236.77	-0.73	-54.42
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(F)F)SC=C1	REAL250004873910	0	30	-1.0	-55.19	284.47	2.62	-52.57
CCCCSC(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873911	0	33	-1.0	-53.50	305.02	2.86	-50.64
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)CC(F)F	REAL250004873912	0	26	-1.0	-51.58	265.24	0.29	-51.29
CC(C)CCSCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873913	0	33	-1.0	-52.21	304.14	2.80	-49.41
CCOC(CC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873914	0	30	-1.0	-53.87	274.87	1.17	-52.70
CC(C)COC(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873915	0	33	-1.0	-55.31	295.45	1.79	-53.52
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873916	0	30	-1.0	-52.62	271.71	2.19	-50.43
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004873917	0	27	-1.0	-51.89	271.17	2.28	-49.61
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)SC=C1	REAL250004873918	0	27	-1.0	-54.66	265.25	2.06	-52.60
NC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873919	0	25	-1.0	-64.34	263.69	-2.53	-66.87
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873920	0	23	-1.0	-67.10	240.57	-3.51	-70.61
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC2=C1CCC2	REAL250004873921	0	31	-1.0	-58.75	279.17	3.64	-55.11
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873922	0	33	-1.0	-57.66	300.68	1.35	-56.31
CCC1=NC(CC(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004873923	0	29	-1.0	-57.68	285.98	0.99	-56.69
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873924	0	31	-1.0	-55.40	285.28	1.92	-53.48
CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250004873925	0	30	-1.0	-50.91	266.93	2.17	-48.74
CC1CCCCC1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873926	0	36	-1.0	-52.24	295.88	3.08	-49.16
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)CC(F)F	REAL250004873927	0	34	-1.0	-50.77	297.48	3.61	-47.16
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004873928	0	26	-1.0	-53.69	266.26	0.31	-53.38
C=CCCOCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873929	0	28	-1.0	-54.00	267.93	0.97	-53.03
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(=O)N1	REAL250004873930	0	27	-1.0	-68.32	260.87	-0.38	-68.70
COCCOCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873931	0	31	-1.0	-51.31	288.20	-1.32	-52.63
O=C([N-]S(=O)(=O)CC(F)F)C1CNC(=O)C1	REAL250004873932	0	25	-1.0	-48.46	239.58	-3.05	-51.51
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873933	0	33	-1.0	-54.81	296.84	1.88	-52.93
CC(C)CCOCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873934	0	33	-1.0	-53.90	294.18	1.70	-52.20
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873935	0	36	-1.0	-54.80	314.41	2.40	-52.40
COCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873936	0	30	-1.0	-50.61	275.71	0.00	-50.61
O=C([N-]S(=O)(=O)CC(F)F)C1=CSC(C2CC2)=N1	REAL250004873937	0	27	-1.0	-58.35	274.18	0.84	-57.51
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873938	0	31	-1.0	-54.72	288.15	1.66	-53.06
CN1N=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1C1CC1	REAL250004873939	0	31	-1.0	-55.86	284.67	1.30	-54.56
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C2COCC2=C1	REAL250004873940	0	29	-1.0	-55.46	272.66	1.08	-54.38
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004873941	0	23	-1.0	-54.19	244.77	-0.44	-54.63
O=C(C=CC1=CSC=N1)[N-]S(=O)(=O)CC(F)F	REAL250004873942	0	24	-1.0	-57.24	255.41	0.08	-57.16
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004873943	0	29	-1.0	-53.13	283.26	0.89	-52.24
CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1CCCCC1	REAL250004873944	0	39	-1.0	-50.92	313.74	3.72	-47.20
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873945	0	24	-1.0	-51.72	235.61	-0.06	-51.78
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004873946	0	27	-1.0	-50.73	268.58	-3.16	-53.89
O=C([N-]S(=O)(=O)CC(F)F)C1(C(F)(F)F)CC1	REAL250004873947	0	24	-1.0	-49.05	244.66	1.47	-47.58
CN1C=C(CC(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004873948	0	27	-1.0	-54.44	261.87	0.16	-54.28
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873949	0	30	-1.0	-53.25	279.36	1.37	-51.88
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873950	0	30	-1.0	-53.07	280.46	3.03	-50.04
O=C([N-]S(=O)(=O)CC(F)F)C1CCCCCC1	REAL250004873951	0	33	-1.0	-52.56	272.01	2.34	-50.22
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004873952	0	28	-1.0	-49.30	279.91	2.76	-46.54
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC(F)=C1F	REAL250004873953	0	24	-1.0	-60.22	247.53	1.90	-58.32
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCOCC1	REAL250004873954	0	31	-1.0	-51.65	266.07	-0.11	-51.76
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC(F)F)=C1C	REAL250004873955	0	33	-1.0	-57.57	303.68	1.32	-56.25
CC1CCCC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004873956	0	36	-1.0	-52.05	292.70	3.00	-49.05
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C(C(F)F)C=C1	REAL250004873957	0	27	-1.0	-54.14	268.83	2.65	-51.49
CC(C)C1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004873958	0	29	-1.0	-57.87	285.46	0.63	-57.24
O=C(CC1=CC=CC(Cl)=C1)[N-]S(=O)(=O)CC(F)F	REAL250004873959	0	27	-1.0	-50.55	275.79	2.88	-47.67
CCCC(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873960	0	32	-1.0	-50.69	277.00	2.14	-48.55
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873961	0	32	-1.0	-52.64	288.04	1.49	-51.15
CCSC(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)C	REAL250004873962	0	33	-1.0	-54.22	296.27	2.72	-51.50
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873963	0	35	-1.0	-50.77	294.15	2.64	-48.13
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873964	0	41	-1.0	-50.73	341.49	4.48	-46.25
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873965	0	27	-1.0	-60.96	262.64	2.51	-58.45
O=C(CCN1CCCC1=O)[N-]S(=O)(=O)CC(F)F	REAL250004873966	0	31	-1.0	-58.43	285.13	0.44	-57.99
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004873967	0	33	-1.0	-53.40	297.62	3.57	-49.83
O=C([N-]S(=O)(=O)CC(F)F)C1CCCOC1	REAL250004873968	0	28	-1.0	-50.51	252.23	-0.46	-50.97
O=C([N-]S(=O)(=O)CC(F)F)C1=CSC=N1	REAL250004873969	0	20	-1.0	-57.57	222.39	-1.41	-58.98
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)CC(F)F	REAL250004873970	0	34	-1.0	-53.29	283.90	2.92	-50.37
O=C([N-]S(=O)(=O)CC(F)F)C1=C(C2CC2)C=CS1	REAL250004873971	0	28	-1.0	-56.76	273.48	2.77	-53.99
O=C(CCCN1C=CC=N1)[N-]S(=O)(=O)CC(F)F	REAL250004873972	0	30	-1.0	-58.53	282.95	1.16	-57.37
CCOCCOC(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873973	0	34	-1.0	-57.36	309.32	0.53	-56.83
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=CO1	REAL250004873974	0	23	-1.0	-55.99	231.92	-3.01	-59.00
COC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)SC=C1	REAL250004873975	0	25	-1.0	-63.09	256.06	0.91	-62.18
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004873976	0	33	-1.0	-53.63	297.40	3.56	-50.07
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1Cl	REAL250004873977	0	27	-1.0	-52.92	272.10	2.88	-50.04
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004873978	0	30	-1.0	-53.93	261.44	1.78	-52.15
CN1C=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C1=O	REAL250004873979	0	27	-1.0	-71.11	259.64	0.92	-70.19
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC(C(F)F)=C1	REAL250004873980	0	27	-1.0	-62.25	270.83	2.71	-59.54
O=C([N-]S(=O)(=O)CC(F)F)C1CCC2=CC=CC=C21	REAL250004873981	0	31	-1.0	-53.64	281.36	3.43	-50.21
COC(=O)NCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873982	0	28	-1.0	-54.78	270.67	-2.89	-57.67
CC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004873983	0	34	-1.0	-58.74	296.71	0.73	-58.01
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873984	0	33	-1.0	-51.75	295.83	3.65	-48.10
COC(=O)NCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873985	0	31	-1.0	-51.94	292.17	-2.10	-54.04
O=C(CC1=CCCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004873986	0	31	-1.0	-52.40	274.94	2.59	-49.81
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873987	0	35	-1.0	-51.44	297.27	2.62	-48.82
CCC(CC(=O)[N-]S(=O)(=O)CC(F)F)C(C)C	REAL250004873988	0	35	-1.0	-51.45	287.25	2.34	-49.11
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=C(C2CC2)S1	REAL250004873989	0	27	-1.0	-53.82	275.94	1.26	-52.56
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC=C1F	REAL250004873990	0	27	-1.0	-51.41	263.36	2.49	-48.92
COC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)=NN1C	REAL250004873991	0	31	-1.0	-58.47	296.28	-1.19	-59.66
O=C(COCC1CCCO1)[N-]S(=O)(=O)CC(F)F	REAL250004873992	0	32	-1.0	-59.58	290.70	0.08	-59.50
O=C([N-]S(=O)(=O)CC(F)F)C1=COC2=CC=CC=C12	REAL250004873993	0	27	-1.0	-59.67	264.79	2.02	-57.65
O=C([N-]S(=O)(=O)CC(F)F)C1COC2=CC=CC=C21	REAL250004873994	0	29	-1.0	-52.66	270.88	1.34	-51.32
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)CC(F)F	REAL250004873995	0	32	-1.0	-53.95	287.10	0.89	-53.06
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873996	0	29	-1.0	-65.73	284.18	-2.29	-68.02
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873997	0	27	-1.0	-56.59	259.21	0.05	-56.54
CSC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004873998	0	25	-1.0	-53.51	262.47	0.86	-52.65
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004873999	0	33	-1.0	-52.04	296.82	3.64	-48.40
CCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004874000	0	27	-1.0	-54.75	262.61	0.35	-54.40
COC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004874001	0	26	-1.0	-48.80	258.68	-3.53	-52.33
CCCCOCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874002	0	30	-1.0	-54.00	276.62	1.19	-52.81
O=C(CC1=CC=C(Cl)N=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874003	0	26	-1.0	-49.95	270.77	1.01	-48.94
O=C([N-]S(=O)(=O)CC(F)F)C1=CN2C=NN=C2C=C1	REAL250004874004	0	26	-1.0	-49.33	257.68	3.07	-46.26
CNC(=O)C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004874005	0	31	-1.0	-52.52	279.67	-0.64	-53.16
CC1CCCCC1OCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874006	0	37	-1.0	-56.30	313.24	3.02	-53.28
O=C(CC1CCOCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874007	0	31	-1.0	-50.67	269.96	0.22	-50.45
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)CC(F)F	REAL250004874008	0	26	-1.0	-53.13	264.75	0.19	-52.94
CSCC(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874009	0	27	-1.0	-49.26	262.19	1.18	-48.08
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1F	REAL250004874010	0	30	-1.0	-52.92	281.02	2.90	-50.02
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874011	0	33	-1.0	-62.41	301.64	-0.68	-63.09
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)=C1	REAL250004874012	0	31	-1.0	-54.12	282.10	1.72	-52.40
O=C([N-]S(=O)(=O)CC(F)F)C1CC2=CC=CC=C21	REAL250004874013	0	28	-1.0	-54.05	264.11	2.92	-51.13
CC1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874014	0	33	-1.0	-53.10	282.06	2.53	-50.57
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=CO1	REAL250004874015	0	29	-1.0	-57.24	273.41	-1.61	-58.85
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874016	0	33	-1.0	-53.42	303.98	1.51	-51.91
CC1=NC(CCC(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004874017	0	29	-1.0	-53.50	286.71	0.90	-52.60
O=C(COC1CCOCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874018	0	32	-1.0	-55.53	286.71	-0.12	-55.65
CCCCC(CC)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874019	0	38	-1.0	-52.00	316.53	3.53	-48.47
CC1CCCC(OCC(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874020	0	37	-1.0	-56.34	314.28	2.97	-53.37
O=C([N-]S(=O)(=O)CC(F)F)C1CCSCC1	REAL250004874021	0	28	-1.0	-49.98	260.61	1.66	-48.32
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874022	0	30	-1.0	-61.81	280.53	0.81	-61.00
CC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874023	0	39	-1.0	-52.21	318.00	3.84	-48.37
CC1CCC(CC(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874024	0	36	-1.0	-52.09	292.70	3.01	-49.08
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)(C)C	REAL250004874025	0	32	-1.0	-50.11	265.52	1.53	-48.58
CC1=NOC(COCC(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874026	0	29	-1.0	-58.47	285.11	-1.75	-60.22
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874027	0	36	-1.0	-52.68	301.57	3.26	-49.42
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874028	0	39	-1.0	-52.49	317.41	4.57	-47.92
O=C(CCC1CCCCO1)[N-]S(=O)(=O)CC(F)F	REAL250004874029	0	34	-1.0	-52.52	295.06	1.30	-51.22
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874030	0	37	-1.0	-55.17	320.16	3.16	-52.01
CC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874031	0	37	-1.0	-55.93	316.21	2.97	-52.96
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874032	0	31	-1.0	-48.62	283.68	1.02	-47.60
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874033	0	41	-1.0	-52.11	341.27	4.50	-47.61
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874034	0	34	-1.0	-56.10	299.27	2.36	-53.74
O=C([N-]S(=O)(=O)CC(F)F)C1CC2CCC1O2	REAL250004874035	0	29	-1.0	-49.63	252.46	-0.33	-49.96
COC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)SC(C)=C1	REAL250004874036	0	28	-1.0	-63.48	277.89	1.71	-61.77
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=NN1CC	REAL250004874037	0	32	-1.0	-57.25	295.89	0.05	-57.20
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC(F)=C1	REAL250004874038	0	30	-1.0	-50.14	282.40	2.96	-47.18
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=NN1C	REAL250004874039	0	26	-1.0	-56.55	251.70	-1.57	-58.12
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CS1	REAL250004874040	0	27	-1.0	-51.95	267.93	2.09	-49.86
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874041	0	32	-1.0	-51.63	275.77	1.84	-49.79
O=C([N-]S(=O)(=O)CC(F)F)C1=CC2=C(C=CO2)S1	REAL250004874042	0	24	-1.0	-56.29	255.37	1.04	-55.25
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874043	0	33	-1.0	-53.67	297.39	3.56	-50.11
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CSC=C1	REAL250004874044	0	27	-1.0	-51.67	267.04	1.92	-49.75
CCOC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC=N1	REAL250004874045	0	30	-1.0	-54.13	285.89	-0.57	-54.70
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=CO1	REAL250004874046	0	26	-1.0	-56.65	253.40	-2.23	-58.88
CCCCSCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874047	0	33	-1.0	-48.87	308.24	3.08	-45.79
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874048	0	34	-1.0	-53.31	296.16	3.29	-50.02
CSCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874049	0	30	-1.0	-50.28	286.78	2.17	-48.11
O=C(CC1CCOC1)[N-]S(=O)(=O)CC(F)F	REAL250004874050	0	28	-1.0	-51.22	253.26	-0.58	-51.80
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874051	0	26	-1.0	-63.82	272.01	1.22	-62.60
CC1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874052	0	33	-1.0	-52.99	275.53	2.34	-50.65
O=C([N-]S(=O)(=O)CC(F)F)C1=C2C=CC=CN2N=C1	REAL250004874053	0	27	-1.0	-62.35	263.56	1.45	-60.90
O=C([N-]S(=O)(=O)CC(F)F)C1CCCCCCC1	REAL250004874054	0	36	-1.0	-53.47	282.58	2.80	-50.67
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CO1	REAL250004874055	0	27	-1.0	-55.17	259.90	1.58	-53.59
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874056	0	27	-1.0	-52.66	264.49	2.52	-50.14
CC1CCC(CCC(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874057	0	34	-1.0	-53.05	298.42	1.21	-51.84
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874058	0	32	-1.0	-49.63	266.46	1.66	-47.97
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004874059	0	29	-1.0	-53.18	287.72	1.11	-52.07
CCCCCCC(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874060	0	38	-1.0	-51.93	323.69	3.79	-48.14
O=C(CCC1CCOCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874061	0	34	-1.0	-52.05	292.38	0.96	-51.09
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874062	0	30	-1.0	-56.50	281.82	2.38	-54.12
O=C(CCCC1CCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874063	0	36	-1.0	-51.38	307.15	3.56	-47.82
CN1N=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1C1CC1	REAL250004874064	0	31	-1.0	-62.96	290.83	1.43	-61.53
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874065	0	26	-1.0	-52.59	247.88	0.63	-51.96
CCCCCC(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874066	0	38	-1.0	-50.65	320.00	3.70	-46.95
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCC1	REAL250004874067	0	33	-1.0	-52.95	280.94	2.53	-50.42
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(F)=C1	REAL250004874068	0	27	-1.0	-60.63	262.63	2.52	-58.11
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874069	0	24	-1.0	-54.37	244.73	1.29	-53.08
O=C(CC1=CC(F)=CC=C1F)[N-]S(=O)(=O)CC(F)F	REAL250004874070	0	27	-1.0	-51.96	270.92	2.47	-49.49
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004874071	0	22	-1.0	-48.63	249.48	1.29	-47.34
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874072	0	27	-1.0	-56.42	258.90	1.15	-55.27
O=C(CCC1CCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874073	0	30	-1.0	-51.57	268.77	2.23	-49.34
NC(=O)CN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004874074	0	27	-1.0	-66.58	273.11	-4.96	-71.54
C=CCOCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874075	0	31	-1.0	-53.27	288.97	0.76	-52.51
O=C([N-]S(=O)(=O)CC(F)F)C1CC1C1CCCCC1	REAL250004874076	0	37	-1.0	-53.93	313.03	4.04	-49.89
O=C(CCC(F)(F)F)[N-]S(=O)(=O)CC(F)F	REAL250004874077	0	23	-1.0	-45.97	238.67	0.54	-45.43
O=C(CC1CCCCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874078	0	36	-1.0	-51.90	290.62	3.00	-48.90
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CN(C)N=C1	REAL250004874079	0	30	-1.0	-56.72	280.82	0.70	-56.02
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874080	0	38	-1.0	-53.03	318.20	3.41	-49.62
O=C(CCC1=COC=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874081	0	27	-1.0	-52.04	261.19	1.12	-50.92
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874082	0	35	-1.0	-51.50	287.24	2.43	-49.07
O=C(CCC1CCCOC1)[N-]S(=O)(=O)CC(F)F	REAL250004874083	0	34	-1.0	-50.84	292.29	0.97	-49.87
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874084	0	26	-1.0	-57.89	248.55	0.51	-57.38
CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004874085	0	30	-1.0	-54.66	262.79	1.68	-52.98
CC1(C)C(C(=O)[N-]S(=O)(=O)CC(F)F)C1(C)C	REAL250004874086	0	33	-1.0	-53.18	281.26	2.98	-50.20
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C(F)C=C1F	REAL250004874087	0	27	-1.0	-54.38	267.90	2.54	-51.84
O=C(CCC1CCOC1)[N-]S(=O)(=O)CC(F)F	REAL250004874088	0	31	-1.0	-50.95	275.73	0.20	-50.75
N#CC1=CSC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874089	0	22	-1.0	-52.85	248.80	1.10	-51.75
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874090	0	33	-1.0	-52.78	297.81	1.81	-50.97
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NN1C	REAL250004874091	0	33	-1.0	-62.64	299.96	1.17	-61.47
COC1=CSC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874092	0	25	-1.0	-54.83	258.36	0.04	-54.79
CC(=O)N1CCC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874093	0	34	-1.0	-55.12	298.76	0.35	-54.77
CC(C)CCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874094	0	38	-1.0	-51.05	324.10	3.78	-47.27
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874095	0	30	-1.0	-51.63	283.12	2.11	-49.52
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874096	0	27	-1.0	-56.08	264.70	-1.59	-57.67
O=C(COC1CCOC1)[N-]S(=O)(=O)CC(F)F	REAL250004874097	0	29	-1.0	-57.34	269.07	-0.94	-58.28
O=C([N-]S(=O)(=O)CC(F)F)C1CC12CCCC2	REAL250004874098	0	31	-1.0	-54.68	274.85	2.60	-52.08
O=C([N-]S(=O)(=O)CC(F)F)C1CC(F)(F)C1	REAL250004874099	0	24	-1.0	-47.18	239.01	0.84	-46.34
COCCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004874100	0	37	-1.0	-52.94	309.47	2.11	-50.83
CCCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874101	0	30	-1.0	-54.94	273.44	2.12	-52.82
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874102	0	35	-1.0	-54.50	285.57	2.03	-52.47
COCCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004874103	0	34	-1.0	-54.01	295.84	0.77	-53.24
CN1C=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874104	0	25	-1.0	-60.73	245.85	1.31	-59.42
O=C(CC1=CC=C(F)C=C1F)[N-]S(=O)(=O)CC(F)F	REAL250004874105	0	27	-1.0	-51.10	270.92	2.47	-48.63
O=C(CC1=CC=C(F)C(F)=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874106	0	27	-1.0	-49.07	271.77	2.49	-46.58
O=C(CC1=C(F)C=CC=C1F)[N-]S(=O)(=O)CC(F)F	REAL250004874107	0	27	-1.0	-56.24	269.69	2.42	-53.82
O=C(CC1=CC=CC(F)=C1F)[N-]S(=O)(=O)CC(F)F	REAL250004874108	0	27	-1.0	-55.24	270.81	2.46	-52.78
O=C(CC1CCCCO1)[N-]S(=O)(=O)CC(F)F	REAL250004874109	0	31	-1.0	-55.48	273.17	1.23	-54.25
COC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC=C1F	REAL250004874110	0	28	-1.0	-51.54	272.37	1.15	-50.39
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874111	0	27	-1.0	-52.82	274.81	2.95	-49.87
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCO1	REAL250004874112	0	28	-1.0	-54.62	253.75	-0.46	-55.08
CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)COC1	REAL250004874113	0	28	-1.0	-53.14	254.25	-0.71	-53.85
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004874114	0	39	-1.0	-53.26	310.55	3.55	-49.71
COCC(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874115	0	30	-1.0	-52.12	270.21	-0.17	-52.29
CCCCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)C	REAL250004874116	0	41	-1.0	-51.70	333.36	4.62	-47.08
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874117	0	30	-1.0	-52.83	277.33	1.56	-51.27
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874118	0	26	-1.0	-52.32	253.89	0.58	-51.74
CCOCCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004874119	0	37	-1.0	-54.35	317.69	1.74	-52.61
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874120	0	36	-1.0	-52.91	295.18	2.82	-50.09
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874121	0	30	-1.0	-54.83	271.24	3.10	-51.73
O=C([N-]S(=O)(=O)CC(F)F)C1CCNC(=O)C1	REAL250004874122	0	28	-1.0	-51.66	258.13	-2.06	-53.72
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874123	0	28	-1.0	-48.49	272.03	-1.23	-49.72
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874124	0	26	-1.0	-53.11	247.93	0.59	-52.52
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874125	0	27	-1.0	-50.53	276.06	0.51	-50.02
CC1=CC(F)=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1F	REAL250004874126	0	27	-1.0	-55.55	267.91	2.55	-53.00
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874127	0	30	-1.0	-52.81	263.23	1.97	-50.84
O=C([N-]S(=O)(=O)CC(F)F)C1CC12CCC2	REAL250004874128	0	28	-1.0	-54.04	256.87	2.10	-51.94
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874129	0	32	-1.0	-59.39	292.63	1.72	-57.67
CCC(CC)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874130	0	32	-1.0	-51.94	269.72	1.85	-50.09
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=CC(F)=C1	REAL250004874131	0	23	-1.0	-49.30	238.07	0.06	-49.24
CCCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004874132	0	33	-1.0	-55.14	283.66	2.47	-52.67
CCC(=CC(=O)[N-]S(=O)(=O)CC(F)F)CC	REAL250004874133	0	30	-1.0	-52.44	268.81	2.11	-50.33
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874134	0	26	-1.0	-53.62	253.10	0.65	-52.97
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC=C1Cl	REAL250004874135	0	27	-1.0	-51.84	272.10	2.88	-48.96
CC1CCC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874136	0	33	-1.0	-51.69	282.37	2.61	-49.08
CC1CCC(=CC(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874137	0	31	-1.0	-54.18	274.35	2.59	-51.59
CC(C)C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874138	0	30	-1.0	-54.90	264.90	1.74	-53.16
O=C([N-]S(=O)(=O)CC(F)F)C1CCSC1	REAL250004874139	0	25	-1.0	-48.14	243.83	0.96	-47.18
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)CC(F)F	REAL250004874140	0	26	-1.0	-54.53	254.45	0.58	-53.95
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)CC(F)F	REAL250004874140	1	26	-1.0	-56.72	255.06	0.19	-56.53
O=C(CC1CCSCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874141	0	31	-1.0	-49.84	278.76	2.29	-47.55
CCOC(CC(=O)[N-]S(=O)(=O)CC(F)F)C(C)C	REAL250004874142	0	36	-1.0	-53.97	307.63	2.04	-51.93
O=C(CN1C=C(C2CC2)N=N1)[N-]S(=O)(=O)CC(F)F	REAL250004874143	0	30	-1.0	-59.98	285.01	0.59	-59.39
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874144	0	27	-1.0	-57.00	262.11	1.18	-55.82
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874145	0	29	-1.0	-48.83	270.85	0.70	-48.13
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874146	0	31	-1.0	-51.18	280.08	3.03	-48.15
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C(C2CC2)S1	REAL250004874147	0	28	-1.0	-55.38	279.53	3.02	-52.36
CCC1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874148	0	31	-1.0	-57.45	277.28	1.42	-56.03
CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004874149	0	33	-1.0	-52.82	274.71	3.08	-49.74
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004874150	0	36	-1.0	-54.15	295.37	3.11	-51.04
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1F	REAL250004874151	0	27	-1.0	-61.76	261.53	2.47	-59.29
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874152	0	29	-1.0	-57.69	266.52	1.19	-56.50
O=C([N-]S(=O)(=O)CC(F)F)C(C1CC1)C1CC1	REAL250004874153	0	31	-1.0	-51.38	277.21	3.39	-47.99
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874154	0	31	-1.0	-52.33	293.36	1.40	-50.93
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=C1	REAL250004874155	0	26	-1.0	-58.49	253.96	0.53	-57.96
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874156	0	27	-1.0	-54.62	261.72	1.32	-53.30
CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)C	REAL250004874157	0	35	-1.0	-51.25	291.74	3.27	-47.98
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC(C)=C1F	REAL250004874158	0	30	-1.0	-52.21	283.65	3.11	-49.10
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874159	0	31	-1.0	-57.95	281.28	3.13	-54.82
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874160	0	27	-1.0	-51.64	269.44	2.91	-48.73
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874161	0	30	-1.0	-60.91	283.55	0.51	-60.40
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874162	0	27	-1.0	-60.37	261.69	-0.41	-60.78
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004874163	0	30	-1.0	-50.79	285.63	-0.56	-51.35
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874164	0	39	-1.0	-52.36	317.12	3.65	-48.71
CN(CC(=O)[N-]S(=O)(=O)CC(F)F)C(=O)C1CC1	REAL250004874165	0	31	-1.0	-60.56	287.37	0.97	-59.59
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874166	0	35	-1.0	-51.76	297.11	3.46	-48.30
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1Cl	REAL250004874167	0	27	-1.0	-56.85	267.92	2.83	-54.02
CC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CCCCC1	REAL250004874168	0	36	-1.0	-50.48	286.83	2.80	-47.68
O=C([N-]S(=O)(=O)CC(F)F)C1SCCS1	REAL250004874169	0	23	-1.0	-54.00	243.95	1.10	-52.90
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874170	0	30	-1.0	-50.29	271.08	-0.21	-50.50
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCOCC1	REAL250004874171	0	34	-1.0	-51.24	286.45	0.69	-50.55
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CC(F)F	REAL250004874172	0	24	-1.0	-53.51	239.80	0.50	-53.01
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC(F)F)=C1F	REAL250004874173	0	27	-1.0	-64.14	271.02	2.31	-61.83
O=C([N-]S(=O)(=O)CC(F)F)C1CSCCS1	REAL250004874174	0	26	-1.0	-52.06	262.77	1.43	-50.63
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874175	0	30	-1.0	-51.78	283.97	2.03	-49.75
CSC(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874176	0	27	-1.0	-53.32	259.60	1.17	-52.15
COCCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874177	0	31	-1.0	-53.57	285.62	0.42	-53.15
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004874178	0	29	-1.0	-55.39	279.10	-0.39	-55.78
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874179	0	27	-1.0	-49.66	259.10	2.47	-47.19
CCC(SC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874180	0	27	-1.0	-50.29	261.48	1.12	-49.17
CC(C)C1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004874181	0	29	-1.0	-53.26	287.00	0.94	-52.32
CC1(OCC(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004874182	0	31	-1.0	-55.88	276.23	1.41	-54.47
O=C([N-]S(=O)(=O)CC(F)F)C1CCCCO1	REAL250004874183	0	28	-1.0	-56.18	253.29	0.65	-55.53
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004874184	0	28	-1.0	-55.59	255.32	1.97	-53.62
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874185	0	25	-1.0	-50.88	257.73	-3.46	-54.34
CCC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874186	0	34	-1.0	-58.63	303.12	0.74	-57.89
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004874187	0	32	-1.0	-52.94	291.76	1.83	-51.11
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874188	0	39	-1.0	-51.97	312.87	3.50	-48.47
CCC(C)OCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874189	0	30	-1.0	-54.92	274.66	1.15	-53.77
CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874190	0	27	-1.0	-50.01	269.42	2.92	-47.09
CC1(C)CCCCC1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874191	0	39	-1.0	-52.56	305.61	3.23	-49.33
O=C([N-]S(=O)(=O)CC(F)F)C1=C2CCCCN2N=C1	REAL250004874192	0	31	-1.0	-56.91	280.12	1.08	-55.83
CC1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=C(C)S1	REAL250004874193	0	26	-1.0	-57.63	261.37	0.07	-57.56
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)SC=N1	REAL250004874194	0	26	-1.0	-52.80	261.32	0.13	-52.67
CCCC1CC(C(=O)[N-]S(=O)(=O)CC(F)F)CCO1	REAL250004874195	0	37	-1.0	-52.14	309.64	1.74	-50.40
O=C(CCCC1=CSC=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874196	0	30	-1.0	-51.98	291.94	2.88	-49.10
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874197	0	29	-1.0	-66.91	277.92	2.20	-64.71
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004874198	0	29	-1.0	-54.98	279.40	2.28	-52.70
CC(=O)CCCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874199	0	37	-1.0	-54.95	329.74	3.19	-51.76
O=C([N-]S(=O)(=O)CC(F)F)C12CCC(CC1)C2	REAL250004874200	0	31	-1.0	-55.10	267.57	2.19	-52.91
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874201	0	30	-1.0	-54.30	281.71	1.64	-52.66
CN1C=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874202	0	26	-1.0	-68.34	264.32	0.84	-67.50
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=NC(C2CC2)=C1	REAL250004874203	0	30	-1.0	-53.62	281.61	2.04	-51.58
CO[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1	REAL250004874204	0	31	-1.0	-56.99	291.20	2.42	-54.57
O=C([N-]S(=O)(=O)CC(F)F)C1CCCCS1	REAL250004874205	0	28	-1.0	-54.83	262.06	1.68	-53.15
CC1CCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874206	0	30	-1.0	-53.55	262.85	1.87	-51.68
CCC(C)CCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874207	0	38	-1.0	-51.07	320.83	3.65	-47.42
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874208	0	30	-1.0	-52.35	289.49	2.13	-50.22
COCCCOCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874209	0	31	-1.0	-55.94	288.79	-0.52	-56.46
CCCCCC(CC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874210	0	38	-1.0	-52.33	319.64	3.70	-48.63
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC(Cl)=N1	REAL250004874211	0	23	-1.0	-55.39	249.39	0.31	-55.08
CC1CC(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1=O	REAL250004874212	0	32	-1.0	-51.81	280.18	1.48	-50.33
O=C([N-]S(=O)(=O)CC(F)F)C1=NN(C(F)F)C=C1	REAL250004874213	0	24	-1.0	-55.40	253.85	-0.35	-55.75
C=CCCOCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874214	0	37	-1.0	-50.82	331.88	2.33	-48.49
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874215	0	30	-1.0	-55.17	267.92	0.73	-54.44
O=C([N-]S(=O)(=O)CC(F)F)C(F)CC1=CC=CC=C1	REAL250004874216	0	30	-1.0	-51.50	286.94	3.19	-48.31
COCCCC(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874217	0	33	-1.0	-51.19	292.87	0.52	-50.67
CN(CC(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1	REAL250004874218	0	32	-1.0	-53.65	289.87	2.62	-51.03
CSC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC=N1	REAL250004874219	0	27	-1.0	-53.93	275.33	1.17	-52.76
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874220	0	30	-1.0	-60.82	283.29	0.21	-60.61
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC(=O)N1	REAL250004874221	0	27	-1.0	-60.82	262.83	-0.72	-61.54
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CN=C1	REAL250004874222	0	32	-1.0	-52.45	286.77	1.49	-50.96
CCCC(CCC)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874223	0	38	-1.0	-52.15	312.71	3.38	-48.77
O=C(CCCC(F)(F)F)[N-]S(=O)(=O)CC(F)F	REAL250004874224	0	26	-1.0	-51.51	260.17	1.32	-50.19
CCCC(=CC(=O)[N-]S(=O)(=O)CC(F)F)CCC	REAL250004874225	0	36	-1.0	-52.63	311.81	3.66	-48.97
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874226	0	32	-1.0	-53.23	282.86	1.54	-51.69
O=C(C=C1CCSCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874227	0	29	-1.0	-50.53	269.92	2.06	-48.47
CSC(C)CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874228	0	30	-1.0	-52.42	281.52	1.93	-50.49
C#CCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874229	0	28	-1.0	-51.33	269.32	2.23	-49.10
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(=O)N1	REAL250004874230	0	30	-1.0	-68.62	277.07	0.26	-68.36
COCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874231	0	28	-1.0	-56.21	260.11	0.61	-55.60
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)=N1	REAL250004874232	0	28	-1.0	-48.58	264.89	0.33	-48.25
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)OC=N1	REAL250004874233	0	23	-1.0	-52.69	231.77	-3.03	-55.72
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874234	0	26	-1.0	-53.42	253.76	-2.30	-55.72
CN1C=NN(CC(=O)[N-]S(=O)(=O)CC(F)F)C1=O	REAL250004874235	0	27	-1.0	-65.24	267.66	0.84	-64.40
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874236	0	33	-1.0	-53.35	293.15	3.40	-49.95
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874237	0	30	-1.0	-56.93	280.70	0.77	-56.16
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=NN1C(C)C	REAL250004874238	0	33	-1.0	-55.42	299.02	1.49	-53.93
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874239	0	20	-1.0	-45.04	230.87	0.55	-44.49
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874240	0	31	-1.0	-62.30	289.93	-0.36	-62.66
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874241	0	29	-1.0	-51.37	275.29	1.39	-49.98
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874242	0	32	-1.0	-59.22	292.99	2.28	-56.94
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1F	REAL250004874243	0	28	-1.0	-64.27	270.52	1.15	-63.12
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874244	0	36	-1.0	-53.58	295.19	2.81	-50.77
O=C(CCC1=CN=CC(F)=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874245	0	29	-1.0	-48.71	281.72	1.46	-47.25
O=C([N-]S(=O)(=O)CC(F)F)C1=CC2=CN=CN2C=C1	REAL250004874246	0	27	-1.0	-56.42	263.94	3.18	-53.24
O=C([N-]S(=O)(=O)CC(F)F)C1=CC2=C[NH+]=CN2C=C1	REAL250004874246	1	28	0.0	-69.70	267.37	3.68	-66.02
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874247	0	28	-1.0	-48.37	269.10	-2.62	-50.99
CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1CCCC1	REAL250004874248	0	31	-1.0	-55.55	271.89	2.74	-52.81
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874249	0	29	-1.0	-50.35	275.33	1.41	-48.94
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)CC(F)F	REAL250004874250	0	29	-1.0	-54.22	274.63	1.40	-52.82
C#CCOCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874251	0	26	-1.0	-50.30	260.36	-0.03	-50.33
C=C(C)C(CC(=O)[N-]S(=O)(=O)CC(F)F)OCC	REAL250004874252	0	34	-1.0	-53.49	306.69	2.07	-51.42
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874253	0	35	-1.0	-52.06	285.88	2.34	-49.72
CC1=C(CCC(=O)[N-]S(=O)(=O)CC(F)F)C=NN1C	REAL250004874254	0	33	-1.0	-53.56	300.73	1.36	-52.20
COC1CCC(CC(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874255	0	37	-1.0	-52.47	309.28	1.76	-50.71
CC1CC(C(=O)[N-]S(=O)(=O)CC(F)F)CCO1	REAL250004874256	0	31	-1.0	-52.82	273.45	0.28	-52.54
CC1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874257	0	30	-1.0	-52.87	263.74	1.89	-50.98
CC1=C(C=CC(=O)[N-]S(=O)(=O)CC(F)F)C=NN1C	REAL250004874258	0	31	-1.0	-57.81	290.80	1.16	-56.65
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874259	0	31	-1.0	-55.24	295.02	2.67	-52.57
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=[N+]([O-])C=C1	REAL250004874260	0	24	-1.0	-52.33	244.09	0.39	-51.94
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC=N1	REAL250004874261	0	31	-1.0	-55.39	286.92	1.61	-53.78
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C2N=CNC2=N1	REAL250004874262	0	26	-1.0	-59.36	258.09	0.56	-58.80
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C2N=CN=C2N1	REAL250004874262	1	26	-1.0	-48.16	257.09	0.77	-47.39
O=C([N-]S(=O)(=O)CC(F)F)C1=CC2=NNN=C2N=C1	REAL250004874263	0	25	-1.0	-49.85	251.57	-1.66	-51.51
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=CN=C1	REAL250004874264	0	22	-1.0	-48.68	226.59	-0.19	-48.87
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004874265	0	30	-1.0	-55.37	290.70	2.87	-52.50
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874266	0	32	-1.0	-53.84	269.63	1.55	-52.29
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=C1	REAL250004874267	0	31	-1.0	-60.20	284.05	0.26	-59.94
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=C1C	REAL250004874268	0	31	-1.0	-56.44	282.42	-0.27	-56.71
O=C([N-]S(=O)(=O)CC(F)F)C1CC12CCOC2	REAL250004874269	0	29	-1.0	-52.88	262.94	0.10	-52.78
O=C([N-]S(=O)(=O)CC(F)F)C1=CCOCC1	REAL250004874270	0	26	-1.0	-54.43	243.75	-0.43	-54.86
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004874271	0	33	-1.0	-52.22	301.94	3.81	-48.41
COC(=O)C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874272	0	27	-1.0	-51.59	262.11	1.10	-50.49
CC#CCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874273	0	28	-1.0	-53.95	269.65	2.41	-51.54
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)OC(C2CC2)=N1	REAL250004874274	0	30	-1.0	-53.81	285.23	-0.70	-54.51
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCOC1	REAL250004874275	0	28	-1.0	-50.21	252.62	-0.83	-51.04
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874276	0	38	-1.0	-52.34	314.44	3.14	-49.20
O=C([N-]S(=O)(=O)CC(F)F)C1C=CCCC1	REAL250004874277	0	28	-1.0	-52.73	252.70	1.83	-50.90
CC1(C)CC(CC(=O)[N-]S(=O)(=O)CC(F)F)CCO1	REAL250004874278	0	37	-1.0	-50.58	304.71	1.37	-49.21
O=C(CNC(=O)C1=CC=CO1)[N-]S(=O)(=O)CC(F)F	REAL250004874279	0	28	-1.0	-51.49	277.63	-1.81	-53.30
O=C(CN1CCOCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874280	0	30	-1.0	-51.27	265.54	-2.67	-53.94
CCC(C(=O)[N-]S(=O)(=O)CC(F)F)[NH+](CC)CC	REAL250004874281	0	38	0.0	-39.09	299.25	2.48	-36.61
COC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004874282	0	28	-1.0	-52.17	253.65	-0.39	-52.56
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CO1	REAL250004874283	0	25	-1.0	-58.97	257.57	-3.47	-62.44
N#CC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC(F)F)C2	REAL250004874284	0	32	-1.0	-58.78	294.12	2.81	-55.97
CCC1CC(CC(=O)[N-]S(=O)(=O)CC(F)F)CCO1	REAL250004874285	0	37	-1.0	-50.28	311.92	1.81	-48.47
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C2C=CNC2=N1	REAL250004874286	0	27	-1.0	-61.41	263.74	0.95	-60.46
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCCCC1	REAL250004874287	0	36	-1.0	-49.91	276.60	3.22	-46.69
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874288	0	23	-1.0	-48.59	238.77	-0.08	-48.67
COC(=O)C1=NOC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874289	0	26	-1.0	-46.76	270.56	-0.28	-47.04
CCC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NN1C	REAL250004874290	0	30	-1.0	-62.59	281.90	0.67	-61.92
CN1CCOCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874291	0	30	-1.0	-51.54	265.72	-2.93	-54.47
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCOC1	REAL250004874292	0	31	-1.0	-55.54	267.27	0.03	-55.51
C#CCCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874293	0	31	-1.0	-52.93	290.82	3.01	-49.92
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874294	0	36	-1.0	-53.24	295.86	2.90	-50.34
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874295	0	33	-1.0	-52.99	283.28	2.41	-50.58
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004874296	0	30	-1.0	-54.29	284.11	1.11	-53.18
COC(C)CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874297	0	30	-1.0	-52.49	273.76	-0.01	-52.50
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CN=C1C1CC1	REAL250004874298	0	30	-1.0	-54.61	278.66	2.28	-52.33
C[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1	REAL250004874299	0	30	-1.0	-53.25	275.99	2.89	-50.36
C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1	REAL250004874300	0	30	-1.0	-53.22	275.95	2.89	-50.33
CCC1CC(C(=O)[N-]S(=O)(=O)CC(F)F)CCO1	REAL250004874301	0	34	-1.0	-52.55	294.23	1.11	-51.44
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004874302	0	33	-1.0	-54.14	299.46	1.92	-52.22
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874303	0	32	-1.0	-51.66	271.79	1.84	-49.82
CC(C)OCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874304	0	33	-1.0	-53.06	296.34	0.93	-52.13
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874305	0	28	-1.0	-54.51	263.38	-0.25	-54.76
C=CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004874306	0	31	-1.0	-53.10	274.54	2.92	-50.18
O=C([N-]S(=O)(=O)CC(F)F)C1=NN2CCCOC2=C1	REAL250004874307	0	29	-1.0	-60.56	273.70	-1.49	-62.05
O=C([N-]S(=O)(=O)CC(F)F)C1CC2=CC=CC=C2C1	REAL250004874308	0	31	-1.0	-52.84	281.39	3.43	-49.41
COC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004874309	0	31	-1.0	-54.79	272.26	0.36	-54.43
CC1OCCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874310	0	31	-1.0	-49.81	269.09	0.21	-49.60
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874311	0	34	-1.0	-61.25	294.76	1.57	-59.68
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)CC(F)F	REAL250004874312	0	29	-1.0	-54.22	274.63	1.40	-52.82
O=C([N-]S(=O)(=O)CC(F)F)C1=CC(Cl)=CS1	REAL250004874313	0	21	-1.0	-52.00	244.74	1.23	-50.77
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)CC(F)F	REAL250004874314	0	28	-1.0	-51.81	269.62	1.19	-50.62
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCCC1	REAL250004874315	0	33	-1.0	-53.43	274.57	2.23	-51.20
O=C([N-]S(=O)(=O)CC(F)F)C1=CSC(Cl)=C1	REAL250004874316	0	21	-1.0	-52.79	244.87	1.27	-51.52
O=C(CCCCC1=NNN=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874317	0	32	-1.0	-52.91	297.24	-0.20	-53.11
O=C(CCCCC1=CNN=N1)[N-]S(=O)(=O)CC(F)F	REAL250004874317	1	32	-1.0	-57.07	297.34	-0.13	-57.20
COC1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874318	0	34	-1.0	-56.43	287.14	0.73	-55.70
CCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874319	0	41	-1.0	-53.68	334.13	3.87	-49.81
CCN1C=C(CC(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004874320	0	30	-1.0	-54.98	283.40	1.02	-53.96
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004874321	0	30	-1.0	-55.04	281.24	0.86	-54.18
NC(=O)C1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874322	0	34	-1.0	-54.01	290.42	-1.61	-55.62
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874323	0	33	-1.0	-53.21	294.79	3.52	-49.69
CC(=O)[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1(C)C	REAL250004874324	0	35	-1.0	-61.30	292.14	2.64	-58.66
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874325	0	31	-1.0	-62.44	285.40	2.85	-59.59
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)CC(F)F	REAL250004874326	0	26	-1.0	-55.96	254.10	0.77	-55.19
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874327	0	28	-1.0	-52.73	266.43	-0.85	-53.58
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CO1	REAL250004874328	0	24	-1.0	-56.99	241.32	0.51	-56.48
COCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874329	0	31	-1.0	-50.84	291.09	-0.16	-51.00
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874330	0	34	-1.0	-55.24	295.76	0.92	-54.32
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874331	0	24	-1.0	-58.99	238.14	-1.18	-60.17
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874332	0	36	-1.0	-52.43	300.29	3.20	-49.23
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874333	0	33	-1.0	-52.95	277.93	2.41	-50.54
COCCN1C=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874334	0	31	-1.0	-60.21	295.51	-0.65	-60.86
COC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NN1C	REAL250004874335	0	28	-1.0	-59.70	264.27	-2.21	-61.91
CC1CC(C(=O)[N-]S(=O)(=O)CC(F)F)CO1	REAL250004874336	0	28	-1.0	-49.30	254.41	-0.51	-49.81
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874337	0	27	-1.0	-52.39	257.42	0.79	-51.60
CN1N=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874338	0	26	-1.0	-46.68	266.10	1.63	-45.05
O=C([N-]S(=O)(=O)CC(F)F)C1=CCCCCC1	REAL250004874339	0	31	-1.0	-55.84	267.62	2.58	-53.26
O=C(CC1=COC=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874340	0	24	-1.0	-52.57	239.79	0.33	-52.24
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)CC(F)F	REAL250004874341	0	26	-1.0	-50.03	255.25	-0.88	-50.91
COC(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)C	REAL250004874342	0	30	-1.0	-53.94	271.13	0.76	-53.18
CN1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=O	REAL250004874343	0	28	-1.0	-58.46	261.04	-0.66	-59.12
COC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCCC1	REAL250004874344	0	34	-1.0	-52.21	275.34	2.71	-49.50
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874345	0	33	-1.0	-53.61	277.74	2.25	-51.36
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874346	0	34	-1.0	-56.95	287.65	1.78	-55.17
O=C([N-]S(=O)(=O)CC(F)F)C1=C2C=NC=CN2N=C1	REAL250004874347	0	26	-1.0	-56.31	258.54	-0.38	-56.69
CCOC1CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874348	0	34	-1.0	-55.70	302.19	1.39	-54.31
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874349	0	39	0.0	-42.91	315.92	3.08	-39.83
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874349	1	39	0.0	-42.90	315.91	3.08	-39.82
CCCN1CCCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874349	1	38	-1.0	-55.11	313.10	0.88	-54.23
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CNC(=O)C1	REAL250004874350	0	28	-1.0	-48.60	259.46	-2.57	-51.17
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874351	0	30	-1.0	-50.07	280.72	0.71	-49.36
O=C([N-]S(=O)(=O)CC(F)F)C1(F)CCCC1	REAL250004874352	0	27	-1.0	-51.46	249.02	1.29	-50.17
CCC1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=CO1	REAL250004874353	0	26	-1.0	-55.68	257.40	-2.29	-57.97
CCOC1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=CO1	REAL250004874354	0	27	-1.0	-54.30	268.71	-3.88	-58.18
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC(Cl)=N1	REAL250004874355	0	26	-1.0	-48.82	270.32	1.04	-47.78
O=C(CC1C=CCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874356	0	31	-1.0	-53.62	271.20	2.51	-51.11
N#CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874357	0	25	-1.0	-62.37	259.92	2.03	-60.34
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874358	0	28	-1.0	-60.37	265.13	0.84	-59.53
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874359	0	34	-1.0	-63.74	298.40	1.76	-61.98
CC1CCCC1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874360	0	33	-1.0	-52.25	276.63	2.40	-49.85
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1	REAL250004874361	0	30	-1.0	-53.24	275.98	2.89	-50.35
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=NC=N1	REAL250004874362	0	22	-1.0	-52.57	227.52	-0.32	-52.89
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004874363	0	29	-1.0	-51.86	281.35	-2.56	-54.42
O=C(CC1CC1(Cl)Cl)[N-]S(=O)(=O)CC(F)F	REAL250004874364	0	24	-1.0	-50.85	261.43	1.93	-48.92
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874365	0	29	-1.0	-59.71	275.62	1.16	-58.55
O=C([N-]S(=O)(=O)CC(F)F)C1CCC(F)C1	REAL250004874366	0	27	-1.0	-54.88	249.10	1.36	-53.52
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874367	0	28	-1.0	-52.61	271.11	2.63	-49.98
O=C([N-]S(=O)(=O)CC(F)F)C1CCCC(F)(F)C1	REAL250004874368	0	30	-1.0	-51.04	272.33	2.05	-48.99
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1C#N	REAL250004874369	0	28	-1.0	-54.73	276.64	2.68	-52.05
CCOCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874370	0	31	-1.0	-56.19	281.97	1.59	-54.60
CC1CC(C)C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874371	0	31	-1.0	-57.44	270.59	1.55	-55.89
O=C(COC1=CSC=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874372	0	25	-1.0	-54.10	258.79	1.13	-52.97
CCC1CCCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874373	0	36	-1.0	-51.68	289.21	2.89	-48.79
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874374	0	35	-1.0	-54.08	291.13	2.32	-51.76
O=C([N-]S(=O)(=O)CC(F)F)C1CC[NH+](C2CC2)CC1	REAL250004874375	0	37	0.0	-59.98	309.42	3.15	-56.83
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1C[C@@H]1C(F)F	REAL250004874376	0	24	-1.0	-51.79	242.18	1.06	-50.73
CCCCC(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874377	0	32	-1.0	-51.99	280.71	2.22	-49.77
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874378	0	23	-1.0	-48.31	230.63	-1.46	-49.77
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874379	0	27	-1.0	-52.48	266.56	2.84	-49.64
O=C([N-]S(=O)(=O)CC(F)F)C1CCCOCC1	REAL250004874380	0	31	-1.0	-52.59	264.82	0.18	-52.41
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874381	0	30	-1.0	-54.09	261.59	0.48	-53.61
O=C([N-]S(=O)(=O)CC(F)F)C1=NC=CS1	REAL250004874382	0	20	-1.0	-53.82	223.12	-1.26	-55.08
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874383	0	26	-1.0	-59.26	263.49	0.07	-59.19
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C(C#N)O1	REAL250004874384	0	25	-1.0	-46.53	258.12	0.98	-45.55
O=C(CC1CCC(F)(F)C1)[N-]S(=O)(=O)CC(F)F	REAL250004874385	0	30	-1.0	-49.15	275.43	2.18	-46.97
O=C(CCCC1CCOCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874386	0	37	-1.0	-51.59	313.87	1.73	-49.86
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874387	0	27	-1.0	-42.99	251.52	0.79	-42.20
COC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CN(C)N=C1	REAL250004874388	0	31	-1.0	-59.18	294.92	0.16	-59.02
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874389	0	30	-1.0	-51.20	262.08	-0.37	-51.57
O=C([N-]S(=O)(=O)CC(F)F)C1CCC(F)(F)C1	REAL250004874390	0	27	-1.0	-49.74	255.91	1.43	-48.31
CC1=NC(CC(=O)[N-]S(=O)(=O)CC(F)F)=C(C)S1	REAL250004874391	0	29	-1.0	-55.78	285.31	0.77	-55.01
CC1=CSC(CCC(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874392	0	29	-1.0	-52.07	287.04	0.88	-51.19
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)[NH+](C)C	REAL250004874393	0	35	0.0	-44.71	278.85	1.62	-43.09
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)N(C)C	REAL250004874393	1	34	-1.0	-50.07	280.49	-0.35	-50.42
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CO1	REAL250004874394	0	27	-1.0	-55.45	258.90	1.22	-54.23
CC(C)(CC(=O)[N-]S(=O)(=O)CC(F)F)C(F)(F)F	REAL250004874395	0	29	-1.0	-43.84	267.19	1.43	-42.41
O=C([N-]S(=O)(=O)CC(F)F)C1=COC(C2CCC2)=N1	REAL250004874396	0	30	-1.0	-55.57	283.93	-0.98	-56.55
O=C(CC1CCCOC1)[N-]S(=O)(=O)CC(F)F	REAL250004874397	0	31	-1.0	-53.31	269.88	0.24	-53.07
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)CC(F)F	REAL250004874398	0	28	-1.0	-52.74	269.44	-0.47	-53.21
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CN1C	REAL250004874399	0	28	-1.0	-60.87	261.04	1.74	-59.13
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCOCC1	REAL250004874400	0	37	-1.0	-53.63	298.08	1.00	-52.63
CC1COCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874401	0	31	-1.0	-52.22	268.88	0.03	-52.19
O=C([N-]S(=O)(=O)CC(F)F)C1CC2CCCC(C2)C1	REAL250004874402	0	37	-1.0	-54.00	295.59	3.31	-50.69
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NS1	REAL250004874403	0	23	-1.0	-56.57	243.61	-0.06	-56.63
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CO1	REAL250004874404	0	30	-1.0	-56.00	278.90	1.85	-54.15
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874405	0	29	-1.0	-53.46	274.59	1.41	-52.05
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C(Cl)N=C1	REAL250004874406	0	23	-1.0	-48.47	248.51	0.42	-48.05
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874407	0	32	-1.0	-58.41	287.76	2.16	-56.25
O=C([N-]S(=O)(=O)CC(F)F)C1=COC(C2CC2)=N1	REAL250004874408	0	27	-1.0	-56.10	267.38	-1.48	-57.58
CSC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004874409	0	28	-1.0	-51.37	267.54	1.80	-49.57
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874410	0	26	-1.0	-50.30	264.81	0.36	-49.94
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004874411	0	30	-1.0	-62.25	284.68	1.65	-60.60
O=C(CCOCC(F)F)[N-]S(=O)(=O)CC(F)F	REAL250004874412	0	27	-1.0	-51.52	267.59	-0.26	-51.78
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874413	0	32	-1.0	-48.95	285.88	1.68	-47.27
COC1CCCC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874414	0	37	-1.0	-55.43	309.27	1.76	-53.67
O=C([N-]S(=O)(=O)CC(F)F)C1CC2=CC=C(F)C=C21	REAL250004874415	0	28	-1.0	-51.87	270.73	2.99	-48.88
O=C(CCC(F)F)[N-]S(=O)(=O)CC(F)F	REAL250004874416	0	23	-1.0	-50.30	233.20	0.42	-49.88
O=C(CC1OCCCO1)[N-]S(=O)(=O)CC(F)F	REAL250004874417	0	29	-1.0	-53.22	264.37	-0.28	-53.50
O=C(CC1OCCO1)[N-]S(=O)(=O)CC(F)F	REAL250004874418	0	26	-1.0	-54.01	246.17	-1.18	-55.19
COC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250004874419	0	28	-1.0	-55.65	259.29	0.93	-54.72
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC=N1	REAL250004874420	0	26	-1.0	-52.77	253.45	0.62	-52.15
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C(F)F	REAL250004874421	0	26	-1.0	-48.83	249.10	0.77	-48.06
CC(C)(C)N1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004874422	0	32	-1.0	-55.96	296.22	-0.07	-56.03
CC1CCC(OCC(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874423	0	37	-1.0	-56.35	314.28	2.96	-53.39
CN1N=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1C#N	REAL250004874424	0	25	-1.0	-54.28	259.44	-0.43	-54.71
COC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004874425	0	31	-1.0	-52.63	268.67	0.20	-52.43
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874426	0	29	-1.0	-60.26	277.74	2.60	-57.66
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874427	0	30	-1.0	-64.92	281.47	0.92	-64.00
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874428	0	33	-1.0	-53.39	286.17	2.01	-51.38
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874429	0	26	-1.0	-51.46	259.55	-3.49	-54.95
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)CC(F)F	REAL250004874430	0	28	-1.0	-51.48	253.75	-0.51	-51.99
O=C([N-]S(=O)(=O)CC(F)F)C1=C(Cl)OC=C1	REAL250004874431	0	21	-1.0	-54.10	234.09	0.24	-53.86
CSC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874432	0	25	-1.0	-51.55	254.05	1.25	-50.30
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(Cl)=C1	REAL250004874433	0	27	-1.0	-56.02	270.60	2.92	-53.10
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)F)N=C1	REAL250004874434	0	30	-1.0	-57.69	282.10	0.01	-57.68
CCC(C)CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874435	0	32	-1.0	-51.24	277.84	2.10	-49.14
CCOC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004874436	0	34	-1.0	-52.66	290.37	1.19	-51.47
NC(=O)CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CO1	REAL250004874437	0	28	-1.0	-61.61	275.17	-2.72	-64.33
O=C([N-]S(=O)(=O)CC(F)F)C1=C2CCCC2=CO1	REAL250004874438	0	28	-1.0	-58.55	264.50	1.61	-56.94
O=C([N-]S(=O)(=O)CC(F)F)C1=C2CCOCC2=CO1	REAL250004874439	0	29	-1.0	-57.40	271.05	-0.28	-57.68
CCC1OCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874440	0	31	-1.0	-52.89	270.56	0.15	-52.74
CC1=CN=C(COCC(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874441	0	30	-1.0	-60.36	290.94	-1.82	-62.18
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874442	0	28	-1.0	-53.08	258.60	-0.64	-53.72
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=C(C(C)C)O1	REAL250004874443	0	32	-1.0	-56.18	297.79	-0.88	-57.06
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874444	0	38	-1.0	-50.97	318.77	3.40	-47.57
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874445	0	36	-1.0	-53.13	310.37	1.32	-51.81
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874446	0	30	-1.0	-52.70	260.86	1.66	-51.04
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004874447	0	24	-1.0	-56.33	249.70	1.47	-54.86
CC1=COC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1C	REAL250004874448	0	27	-1.0	-55.96	257.17	0.97	-54.99
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004874449	0	31	-1.0	-54.45	286.96	3.73	-50.72
O=C([N-]S(=O)(=O)CC(F)F)C(C1CCC1)C1CCC1	REAL250004874450	0	37	-1.0	-52.87	309.83	4.32	-48.55
O=C(COC(F)F)[N-]S(=O)(=O)CC(F)F	REAL250004874451	0	21	-1.0	-51.82	223.37	-1.00	-52.82
O=C([N-]S(=O)(=O)CC(F)F)C1=C(Cl)C=CS1	REAL250004874452	0	21	-1.0	-54.29	241.57	1.20	-53.09
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C(C(C)C)O1	REAL250004874453	0	33	-1.0	-54.84	303.19	2.72	-52.12
CN1N=CC=C1COCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874454	0	31	-1.0	-57.95	294.37	0.33	-57.62
COCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004874455	0	31	-1.0	-55.92	275.58	0.80	-55.12
CC1=NC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874456	0	26	-1.0	-48.18	264.80	1.02	-47.16
CCCC1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=CO1	REAL250004874457	0	29	-1.0	-55.34	278.90	-1.53	-56.87
O=C([N-]S(=O)(=O)CC(F)F)C1=COC(CC2CC2)=N1	REAL250004874458	0	30	-1.0	-55.40	289.01	-0.75	-56.15
CN1N=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874459	0	23	-1.0	-54.00	235.43	-2.18	-56.18
O=C([N-]S(=O)(=O)CC(F)F)C1=CN2C=[NH+]C=C2C=C1	REAL250004874460	0	28	0.0	-61.80	267.11	3.68	-58.12
O=C([N-]S(=O)(=O)CC(F)F)C1=CN2C=NC=C2C=C1	REAL250004874460	1	27	-1.0	-51.36	263.69	3.17	-48.19
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874461	0	27	-1.0	-57.22	263.27	1.13	-56.09
COC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCOCC1	REAL250004874462	0	32	-1.0	-49.02	271.30	-1.70	-50.72
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(F)F)OC=C1	REAL250004874463	0	30	-1.0	-57.14	277.90	1.66	-55.48
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874464	0	30	-1.0	-50.27	279.25	1.63	-48.64
COCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874465	0	31	-1.0	-59.89	292.87	-0.91	-60.80
CN1N=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1Cl	REAL250004874466	0	24	-1.0	-55.90	256.54	-0.20	-56.10
CC1(C=CC(=O)[N-]S(=O)(=O)CC(F)F)CCOCC1	REAL250004874467	0	35	-1.0	-54.43	296.68	1.05	-53.38
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=C2CCCCN12	REAL250004874468	0	31	-1.0	-58.05	278.63	2.10	-55.95
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC=CCC1	REAL250004874469	0	31	-1.0	-52.31	269.42	2.18	-50.13
O=C([N-]S(=O)(=O)CC(F)F)C1=CN(CC2CC2)N=N1	REAL250004874470	0	30	-1.0	-55.42	288.96	0.41	-55.01
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CS1	REAL250004874471	0	24	-1.0	-54.40	245.98	1.39	-53.01
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NN1C(C)C	REAL250004874472	0	33	-1.0	-63.38	302.06	1.47	-61.91
CN1N=CC(CCC(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874473	0	29	-1.0	-52.75	277.31	-0.67	-53.42
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874474	0	29	-1.0	-45.80	269.53	2.27	-43.53
O=C(CC1CCC2CC21)[N-]S(=O)(=O)CC(F)F	REAL250004874475	0	31	-1.0	-51.73	270.65	2.67	-49.06
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874476	0	30	-1.0	-55.78	285.88	3.07	-52.71
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874477	0	32	-1.0	-51.22	296.75	2.03	-49.19
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874478	0	28	-1.0	-49.31	270.09	1.18	-48.13
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)OC(C(C)C)=N1	REAL250004874479	0	32	-1.0	-53.24	296.07	-0.93	-54.17
CC(C)CC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874480	0	41	-1.0	-51.84	330.90	4.52	-47.32
O=C(CCCC(=O)C1CC1)[N-]S(=O)(=O)CC(F)F	REAL250004874481	0	32	-1.0	-60.19	296.36	2.44	-57.75
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCC1	REAL250004874482	0	33	-1.0	-53.97	278.10	2.28	-51.69
O=C([N-]S(=O)(=O)CC(F)F)C1CC12CCSCC2	REAL250004874483	0	32	-1.0	-52.40	288.78	2.80	-49.60
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(F)F)SC=N1	REAL250004874484	0	29	-1.0	-53.43	281.14	0.75	-52.68
O=C(CSC(F)F)[N-]S(=O)(=O)CC(F)F	REAL250004874485	0	21	-1.0	-50.25	235.26	0.22	-50.03
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004874486	0	28	-1.0	-55.89	279.07	-1.09	-56.98
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874487	0	33	-1.0	-53.55	291.26	2.91	-50.64
O=C(CCC1CCC(=O)N1)[N-]S(=O)(=O)CC(F)F	REAL250004874488	0	31	-1.0	-55.58	282.76	-1.15	-56.73
CC1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1C	REAL250004874489	0	36	-1.0	-53.30	292.22	2.79	-50.51
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874490	0	29	-1.0	-50.94	267.07	-0.01	-50.95
CC(C)CCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874491	0	32	-1.0	-51.25	281.11	2.22	-49.03
CCCC1CCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874492	0	36	-1.0	-54.47	304.44	3.36	-51.11
CN1N=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1Cl	REAL250004874493	0	24	-1.0	-52.71	254.83	-0.19	-52.90
CC(C)(CCC(=O)[N-]S(=O)(=O)CC(F)F)[N+](=O)[O-]	REAL250004874494	0	31	-1.0	-53.31	282.42	1.43	-51.88
CC(C)(C)C(=O)CCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874495	0	37	-1.0	-59.78	322.62	2.68	-57.10
N#CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004874496	0	22	-1.0	-52.45	248.47	1.19	-51.26
O=C([N-]S(=O)(=O)CC(F)F)C1=NSC=C1	REAL250004874497	0	20	-1.0	-55.80	221.66	-0.86	-56.66
CCC1CCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874498	0	33	-1.0	-54.06	282.95	2.57	-51.49
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874499	0	26	-1.0	-56.75	259.63	0.85	-55.90
O=C(C=CC1CCOC1)[N-]S(=O)(=O)CC(F)F	REAL250004874500	0	29	-1.0	-52.48	268.76	0.07	-52.41
O=C([N-]S(=O)(=O)CC(F)F)C1=NN2CCCC2=C1	REAL250004874501	0	28	-1.0	-64.40	264.37	0.29	-64.11
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874502	0	33	-1.0	-54.04	275.87	2.62	-51.42
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C(C#N)N1	REAL250004874503	0	26	-1.0	-51.31	262.16	0.39	-50.92
O=C([N-]S(=O)(=O)CC(F)F)C1=C2CCCN2N=C1	REAL250004874504	0	28	-1.0	-58.26	264.81	0.28	-57.98
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874505	0	29	-1.0	-59.28	262.51	1.17	-58.11
O=C(CSC1CC1)[N-]S(=O)(=O)CC(F)F	REAL250004874506	0	25	-1.0	-52.62	254.16	1.52	-51.10
O=C([N-]S(=O)(=O)CC(F)F)C1(C(F)(F)F)CCC1	REAL250004874507	0	27	-1.0	-49.32	260.53	1.75	-47.57
CN1C=CC(CCC(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874508	0	30	-1.0	-56.25	283.27	0.86	-55.39
CC1=C(CC(=O)[N-]S(=O)(=O)CC(F)F)C=NN1C	REAL250004874509	0	30	-1.0	-55.32	280.38	0.61	-54.71
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874510	0	27	-1.0	-50.77	269.39	0.90	-49.87
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1C[C@@H]1C1CC1	REAL250004874511	0	28	-1.0	-53.67	263.24	2.42	-51.25
COC1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874512	0	34	-1.0	-54.80	293.68	0.92	-53.88
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874513	0	26	-1.0	-53.96	257.24	-1.34	-55.30
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874514	0	29	-1.0	-59.54	274.70	-3.64	-63.18
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(C2CC2)=NO1	REAL250004874515	0	30	-1.0	-52.65	289.30	2.14	-50.51
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874516	0	30	-1.0	-52.80	268.63	1.68	-51.12
CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874517	0	32	-1.0	-65.29	295.30	1.91	-63.38
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)(F)F	REAL250004874518	0	26	-1.0	-57.62	247.15	0.82	-56.80
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874519	0	26	-1.0	-48.98	252.45	-0.61	-49.59
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874520	0	29	-1.0	-54.29	275.84	-0.79	-55.08
O=C(CCN1C=NC=CC1=O)[N-]S(=O)(=O)CC(F)F	REAL250004874521	0	29	-1.0	-56.01	279.25	1.17	-54.84
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004874522	0	26	-1.0	-62.21	270.50	1.24	-60.97
O=C([N-]S(=O)(=O)CC(F)F)C(F)=C1CCCC1	REAL250004874523	0	28	-1.0	-52.00	260.50	2.02	-49.98
O=C([N-]S(=O)(=O)CC(F)F)C1CC2CCC1CC2	REAL250004874524	0	34	-1.0	-53.49	277.37	2.73	-50.76
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CN1C(C)C	REAL250004874525	0	34	-1.0	-60.37	301.94	3.16	-57.21
N#CC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874526	0	25	-1.0	-59.98	247.03	0.97	-59.01
O=C([N-]S(=O)(=O)CC(F)F)C(F)=CC1CCCCC1	REAL250004874527	0	34	-1.0	-50.24	301.01	3.32	-46.92
CC1=CSC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874528	0	24	-1.0	-55.12	249.49	1.38	-53.74
CCCC(OC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874529	0	30	-1.0	-53.32	274.81	0.95	-52.37
CN1C=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874530	0	24	-1.0	-62.15	240.53	-0.55	-62.70
O=C([N-]S(=O)(=O)CC(F)F)C1=NC=CC=C1Cl	REAL250004874531	0	23	-1.0	-58.06	245.07	0.36	-57.70
O=C([N-]S(=O)(=O)CC(F)F)C1=C(C2CC2)OC=N1	REAL250004874532	0	27	-1.0	-58.26	263.70	-1.45	-59.71
O=C([N-]S(=O)(=O)CC(F)F)C1=C(F)C=CS1	REAL250004874533	0	21	-1.0	-59.17	232.96	0.77	-58.40
COCC(C)C(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874534	0	33	-1.0	-52.49	286.33	0.30	-52.19
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874535	0	30	-1.0	-53.35	273.85	2.39	-50.96
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=CS1	REAL250004874536	0	20	-1.0	-53.10	222.82	-1.16	-54.26
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COC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250004874538	0	31	-1.0	-50.97	268.25	0.22	-50.75
COC1CCCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874539	0	34	-1.0	-54.94	292.26	1.86	-53.08
CC1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=C(C)O1	REAL250004874540	0	26	-1.0	-56.34	253.90	-2.28	-58.62
CN1C=NN(CCC(=O)[N-]S(=O)(=O)CC(F)F)C1=O	REAL250004874541	0	30	-1.0	-61.44	288.68	1.33	-60.11
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CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004874546	0	29	-1.0	-55.33	276.39	-0.63	-55.96
CC(C)(CC(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250004874547	0	33	-1.0	-49.39	275.94	2.43	-46.96
O=C(CN1CCCCC1=O)[N-]S(=O)(=O)CC(F)F	REAL250004874548	0	31	-1.0	-60.14	279.52	0.68	-59.46
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874549	0	29	-1.0	-52.98	275.25	-1.53	-54.51
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CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004874553	0	30	-1.0	-51.02	292.57	3.06	-47.96
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C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874557	0	29	-1.0	-55.45	284.22	3.44	-52.01
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=C1	REAL250004874558	0	32	-1.0	-57.31	292.91	1.76	-55.55
CN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004874559	0	23	-1.0	-56.11	236.04	-2.02	-58.13
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=CS1	REAL250004874560	0	29	-1.0	-58.03	280.20	0.71	-57.32
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874561	0	33	-1.0	-52.04	296.82	3.64	-48.40
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874562	0	26	-1.0	-50.55	264.50	0.51	-50.04
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COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)N1	REAL250004874565	0	28	-1.0	-50.48	280.23	-0.07	-50.55
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874566	0	24	-1.0	-55.88	235.79	1.30	-54.58
CN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(C2CC2)=N1	REAL250004874567	0	31	-1.0	-58.70	290.73	1.62	-57.08
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874568	0	32	-1.0	-52.56	296.75	-0.76	-53.32
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004874569	0	29	-1.0	-52.96	275.50	1.19	-51.77
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874570	0	28	-1.0	-51.16	262.93	1.67	-49.49
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874571	0	33	-1.0	-55.10	287.37	0.15	-54.95
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874572	0	30	-1.0	-59.68	282.41	-0.11	-59.79
O=C([N-]S(=O)(=O)CC(F)F)C12CCC(F)(CC1)CC2	REAL250004874573	0	34	-1.0	-50.44	287.79	2.78	-47.66
O=C([N-]S(=O)(=O)CC(F)F)C1(F)CCOC1	REAL250004874574	0	25	-1.0	-51.40	239.18	-1.30	-52.70
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CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CN1C	REAL250004874576	0	31	-1.0	-61.73	282.53	2.46	-59.27
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250004874577	0	30	-1.0	-53.57	263.01	1.83	-51.74
O=C(CN1C=C(Cl)C=N1)[N-]S(=O)(=O)CC(F)F	REAL250004874578	0	24	-1.0	-54.55	256.34	0.32	-54.23
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CC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004874580	0	33	-1.0	-50.76	276.75	2.41	-48.35
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CCOC1CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874584	0	31	-1.0	-55.35	281.06	0.61	-54.74
O=C(COCC1=CC=CN=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874585	0	30	-1.0	-56.74	288.37	0.86	-55.88
CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004874586	0	31	-1.0	-54.88	291.43	1.55	-53.33
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004874587	0	30	-1.0	-53.21	281.85	1.94	-51.27
O=C(CC1CCC(=O)NC1)[N-]S(=O)(=O)CC(F)F	REAL250004874588	0	31	-1.0	-51.61	275.90	-1.38	-52.99
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=CN=C1C1CC1	REAL250004874589	0	29	-1.0	-49.62	273.83	2.06	-47.56
O=C(COCC1CCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874590	0	34	-1.0	-54.62	298.99	2.34	-52.28
O=C(CC1CC2CCC1O2)[N-]S(=O)(=O)CC(F)F	REAL250004874591	0	32	-1.0	-51.88	277.15	0.57	-51.31
O=C([N-]S(=O)(=O)CC(F)F)C1(C2CCC2)CCC1	REAL250004874592	0	34	-1.0	-52.33	283.62	3.22	-49.11
CC1(C)CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874593	0	34	-1.0	-55.40	288.39	2.93	-52.47
CC1CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874594	0	31	-1.0	-55.19	273.26	2.60	-52.59
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004874595	0	25	-1.0	-56.55	249.20	-0.61	-57.16
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004874596	0	29	-1.0	-57.35	257.11	-0.17	-57.52
CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874597	0	33	-1.0	-53.80	300.20	1.37	-52.43
CC(C)CCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874598	0	35	-1.0	-50.93	302.60	3.00	-47.93
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCCO1	REAL250004874599	0	31	-1.0	-52.05	266.70	0.30	-51.75
COCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004874600	0	34	-1.0	-55.93	293.11	1.34	-54.59
O=C([N-]S(=O)(=O)CC(F)F)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004874601	0	30	-1.0	-55.57	267.85	1.32	-54.25
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCC1	REAL250004874602	0	30	-1.0	-52.24	265.90	2.02	-50.22
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NC=C1C#N	REAL250004874603	0	27	-1.0	-51.03	272.76	0.79	-50.24
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874604	0	29	-1.0	-55.16	268.03	1.45	-53.71
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874605	0	33	-1.0	-55.57	284.73	1.39	-54.18
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874606	0	36	-1.0	-54.20	299.05	2.89	-51.31
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874607	0	27	-1.0	-62.17	258.98	0.09	-62.08
CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1=CN(C)N=C1	REAL250004874608	0	33	-1.0	-52.52	299.40	1.44	-51.08
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004874609	0	31	-1.0	-54.46	286.97	3.73	-50.73
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=CC(Cl)=C1	REAL250004874610	0	23	-1.0	-49.48	248.41	0.50	-48.98
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874611	0	38	-1.0	-52.58	315.43	3.40	-49.18
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874612	0	35	-1.0	-52.45	293.79	2.65	-49.80
CC(=O)C1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004874613	0	25	-1.0	-49.71	268.21	-0.47	-50.18
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC(=O)CC1	REAL250004874614	0	32	-1.0	-49.03	277.08	1.32	-47.71
O=C([N-]S(=O)(=O)CC(F)F)C1=NN2CCCCC2=C1	REAL250004874615	0	31	-1.0	-62.88	282.34	1.09	-61.79
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)N(C)N=C1	REAL250004874616	0	27	-1.0	-52.11	253.98	0.59	-51.52
COCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874617	0	33	-1.0	-50.21	283.84	0.39	-49.82
O=C([N-]S(=O)(=O)CC(F)F)C1CCC(F)CC1	REAL250004874618	0	30	-1.0	-55.86	265.98	1.95	-53.91
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874619	0	29	-1.0	-59.12	274.79	1.30	-57.82
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=C1C	REAL250004874620	0	29	-1.0	-59.76	271.17	1.05	-58.71
CC1=C(CCC(=O)[N-]S(=O)(=O)CC(F)F)SC=N1	REAL250004874621	0	29	-1.0	-50.35	283.97	0.90	-49.45
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)CC(F)F	REAL250004874622	0	27	-1.0	-50.33	260.11	1.62	-48.71
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874623	0	30	-1.0	-58.33	285.31	0.49	-57.84
C=CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004874624	0	34	-1.0	-52.92	288.85	3.56	-49.36
COC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=NN1C	REAL250004874625	0	28	-1.0	-57.19	273.50	-1.21	-58.40
COC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874626	0	33	-1.0	-58.61	297.28	1.90	-56.71
CCCN1CC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1=O	REAL250004874627	0	34	-1.0	-49.18	304.93	1.01	-48.17
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004874628	0	23	-1.0	-47.46	238.52	0.53	-46.93
O=C([N-]S(=O)(=O)CC(F)F)C1CC2C=CC1C2	REAL250004874629	0	29	-1.0	-53.49	257.48	2.13	-51.36
CC1=CC(Cl)=NC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874630	0	26	-1.0	-47.50	264.76	1.05	-46.45
CCCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CN1	REAL250004874631	0	31	-1.0	-60.51	284.15	1.62	-58.89
COC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874632	0	33	-1.0	-53.72	291.90	1.49	-52.23
COCCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004874633	0	30	-1.0	-53.84	291.28	-2.09	-55.93
O=C([N-]S(=O)(=O)CC(F)F)C1SCCCS1	REAL250004874634	0	26	-1.0	-55.37	261.34	1.72	-53.65
O=C([N-]S(=O)(=O)CC(F)F)C1CCC2CC2C1	REAL250004874635	0	31	-1.0	-52.66	268.35	2.57	-50.09
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874636	0	27	-1.0	-52.98	257.86	2.44	-50.54
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C2NC=NC2=C1	REAL250004874637	0	27	-1.0	-64.37	262.30	1.42	-62.95
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC1(F)F	REAL250004874638	0	24	-1.0	-52.59	240.17	1.03	-51.56
CN1CC(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1=O	REAL250004874639	0	31	-1.0	-49.13	277.50	-0.09	-49.22
CCN1CC(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1=O	REAL250004874640	0	34	-1.0	-48.99	298.96	0.90	-48.09
CC(CC(=O)[N-]S(=O)(=O)CC(F)F)N1C=CC=N1	REAL250004874641	0	30	-1.0	-50.80	276.00	0.78	-50.02
O=C([N-]S(=O)(=O)CC(F)F)C(F)=C1CCC1	REAL250004874642	0	25	-1.0	-52.68	244.52	1.44	-51.24
CC1CCCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874643	0	33	-1.0	-51.44	270.90	2.25	-49.19
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004874644	0	30	-1.0	-54.70	291.92	0.16	-54.54
O=C([N-]S(=O)(=O)CC(F)F)C1CCCC(F)C1	REAL250004874645	0	30	-1.0	-52.97	267.58	2.01	-50.96
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC1(F)Cl	REAL250004874646	0	24	-1.0	-51.37	249.61	1.36	-50.01
C=CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCOCC1	REAL250004874647	0	35	-1.0	-50.58	293.08	1.66	-48.92
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874648	0	30	-1.0	-51.55	264.66	1.50	-50.05
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874649	0	27	-1.0	-53.62	266.81	-1.25	-54.87
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874650	0	34	-1.0	-52.95	290.68	2.99	-49.96
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(CCC2)C1	REAL250004874651	0	31	-1.0	-53.11	274.63	2.52	-50.59
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874652	0	27	-1.0	-59.48	262.25	-0.78	-60.26
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874653	0	27	-1.0	-62.21	261.84	0.30	-61.91
O=C(C=CC1CCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874654	0	31	-1.0	-53.84	277.95	2.66	-51.18
O=C([N-]S(=O)(=O)CC(F)F)C1CCC(=O)C1	REAL250004874655	0	26	-1.0	-50.94	245.82	0.34	-50.60
O=C([N-]S(=O)(=O)CC(F)F)C1=CN2CCCCC2=C1	REAL250004874656	0	32	-1.0	-63.77	287.64	2.96	-60.81
COCC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874657	0	31	-1.0	-51.73	282.75	0.45	-51.28
CC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CC1(F)Cl	REAL250004874658	0	27	-1.0	-45.58	269.57	1.91	-43.67
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874659	0	33	-1.0	-52.24	287.59	2.57	-49.67
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874660	0	31	-1.0	-52.30	291.47	1.16	-51.14
O=C([N-]S(=O)(=O)CC(F)F)C1CCCCC1C1CC1	REAL250004874661	0	37	-1.0	-52.91	301.20	3.70	-49.21
O=C([N-]S(=O)(=O)CC(F)F)C1=NN2CCOCC2=C1	REAL250004874662	0	29	-1.0	-61.22	273.27	-1.32	-62.54
CC(C)=CCCC(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874663	0	39	-1.0	-50.67	328.63	4.11	-46.56
CN1C=CC(CC(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874664	0	27	-1.0	-61.05	261.09	0.13	-60.92
O=C([N-]S(=O)(=O)CC(F)F)C1(CF)CCC1	REAL250004874665	0	27	-1.0	-55.31	249.63	1.58	-53.73
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004874666	0	27	-1.0	-55.49	270.40	-0.60	-56.09
O=C([N-]S(=O)(=O)CC(F)F)C1=CN(C2CCC2)N=N1	REAL250004874667	0	30	-1.0	-55.20	281.52	-0.03	-55.23
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874668	0	36	-1.0	-53.65	308.96	3.33	-50.32
COC(=O)C12CC(C(=O)[N-]S(=O)(=O)CC(F)F)(C1)C2	REAL250004874669	0	31	-1.0	-52.62	292.62	1.93	-50.69
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874670	0	33	-1.0	-56.63	299.38	1.43	-55.20
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC(C2CC2)=C1	REAL250004874671	0	31	-1.0	-57.70	285.87	3.88	-53.82
CC1=NN(CC(=O)[N-]S(=O)(=O)CC(F)F)C(=O)N1C	REAL250004874672	0	30	-1.0	-65.83	288.69	0.69	-65.14
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874673	0	25	-1.0	-52.84	252.08	0.16	-52.68
O=C(CCC1CCCCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874674	0	39	-1.0	-51.14	313.14	3.75	-47.39
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004874675	0	30	-1.0	-57.88	282.33	-0.38	-58.26
N#CCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874676	0	27	-1.0	-51.94	262.89	1.45	-50.49
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874677	0	30	-1.0	-53.16	278.83	1.81	-51.35
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874678	0	30	-1.0	-56.78	280.45	2.87	-53.91
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874679	0	30	-1.0	-54.49	278.79	1.81	-52.68
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874680	0	28	-1.0	-55.30	266.14	1.96	-53.34
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874681	0	33	-1.0	-52.74	282.06	2.54	-50.20
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CN1	REAL250004874682	0	31	-1.0	-60.86	282.75	1.43	-59.43
O=C(C=CC1CCCCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874683	0	37	-1.0	-53.28	307.78	3.70	-49.58
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]1C1CCC1	REAL250004874684	0	31	-1.0	-54.19	279.83	2.94	-51.25
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004874685	0	32	-1.0	-53.41	272.34	2.65	-50.76
CC(CC(=O)[N-]S(=O)(=O)CC(F)F)N1C=CN=C1	REAL250004874686	0	30	-1.0	-47.06	276.62	2.28	-44.78
CCN1C=CC(CC(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874687	0	30	-1.0	-61.49	282.62	1.00	-60.49
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874688	0	27	-1.0	-61.18	267.38	0.81	-60.37
O=C([N-]S(=O)(=O)CC(F)F)[C@]12C[C@H]1COC2	REAL250004874689	0	26	-1.0	-55.03	245.83	-0.62	-55.65
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874690	0	27	-1.0	-55.73	276.00	1.06	-54.67
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874691	0	33	-1.0	-61.49	295.14	-0.85	-62.34
O=C([N-]S(=O)(=O)CC(F)F)C1CC1C1CCCC1	REAL250004874692	0	34	-1.0	-54.55	295.39	3.43	-51.12
COC(CC(=O)[N-]S(=O)(=O)CC(F)F)C(F)(F)F	REAL250004874693	0	27	-1.0	-47.32	267.04	0.22	-47.10
CSCC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874694	0	31	-1.0	-51.04	292.09	2.51	-48.53
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874695	0	32	-1.0	-53.45	275.20	1.84	-51.61
NC(=O)C1=NN(CC(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004874696	0	27	-1.0	-64.67	271.89	-2.78	-67.45
CC(C)(C)N1N=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874697	0	31	-1.0	-56.79	292.09	-0.58	-57.37
N#CC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CCCCC1	REAL250004874698	0	34	-1.0	-57.42	291.75	2.29	-55.13
CC(C)(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874699	0	29	-1.0	-46.75	267.22	1.46	-45.29
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874700	0	31	-1.0	-53.80	283.92	2.03	-51.77
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874701	0	32	-1.0	-50.75	280.61	0.87	-49.88
CC(=CC(=O)[N-]S(=O)(=O)CC(F)F)C(C)(C)C	REAL250004874702	0	33	-1.0	-53.44	282.63	2.29	-51.15
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004874703	0	27	-1.0	-60.02	269.71	-0.56	-60.58
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874704	0	34	-1.0	-48.76	304.54	-0.33	-49.09
O=C(CN1C=C(C2CC2)C=N1)[N-]S(=O)(=O)CC(F)F	REAL250004874705	0	31	-1.0	-57.47	290.57	1.94	-55.53
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(CC2(F)F)C1	REAL250004874706	0	28	-1.0	-48.10	271.31	2.21	-45.89
O=C([N-]S(=O)(=O)CC(F)F)C1CC2CC2C1	REAL250004874707	0	28	-1.0	-52.33	251.53	1.93	-50.40
CC(=CC(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CO1	REAL250004874708	0	28	-1.0	-52.44	268.55	1.71	-50.73
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=NN1C(F)F	REAL250004874709	0	24	-1.0	-54.04	246.80	0.38	-53.66
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874710	0	33	-1.0	-57.06	293.52	3.45	-53.61
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004874711	0	33	-1.0	-51.22	297.95	1.37	-49.85
O=C([N-]S(=O)(=O)CC(F)F)C1CCCC2CC21	REAL250004874712	0	31	-1.0	-52.94	268.29	2.50	-50.44
O=C(CCCC1=CC=CN=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874713	0	32	-1.0	-53.94	296.79	2.17	-51.77
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C(CF)C=C1	REAL250004874714	0	27	-1.0	-56.21	264.65	2.60	-53.61
COC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCOC1	REAL250004874715	0	32	-1.0	-54.05	279.67	-0.23	-54.28
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)CC(F)F	REAL250004874716	0	27	-1.0	-52.08	264.20	1.86	-50.22
COCCCOCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874717	0	34	-1.0	-49.91	309.74	-0.71	-50.62
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874718	0	30	-1.0	-54.31	286.76	-0.30	-54.61
CC1=C(CC(=O)[N-]S(=O)(=O)CC(F)F)OC=C1	REAL250004874719	0	27	-1.0	-54.47	260.36	1.14	-53.33
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=C2CCCN12	REAL250004874720	0	28	-1.0	-59.98	264.47	1.18	-58.80
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874721	0	32	-1.0	-50.55	286.00	2.20	-48.35
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(N)=N1	REAL250004874722	0	27	-1.0	-48.30	258.41	-1.18	-49.48
O=C([N-]S(=O)(=O)CC(F)F)C1=C2CCCCN2C=C1	REAL250004874723	0	32	-1.0	-63.20	284.77	2.91	-60.29
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C(C2CC2)C=C1	REAL250004874724	0	31	-1.0	-55.84	285.87	3.89	-51.95
COC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCC1	REAL250004874725	0	34	-1.0	-55.89	287.84	2.39	-53.50
COC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCCC1	REAL250004874726	0	37	-1.0	-56.07	306.87	2.99	-53.08
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874727	0	30	-1.0	-51.29	279.19	1.86	-49.43
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874728	0	30	-1.0	-53.98	262.49	1.61	-52.37
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(C1)CCCCC2	REAL250004874729	0	37	-1.0	-53.19	305.44	3.58	-49.61
COCC1=CSC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874730	0	28	-1.0	-56.67	283.15	0.43	-56.24
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874731	0	31	-1.0	-57.43	269.29	1.51	-55.92
CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1CCCO1	REAL250004874732	0	34	-1.0	-52.19	289.06	0.98	-51.21
O=C([N-]S(=O)(=O)CC(F)F)C1=NOC2=C1COCC2	REAL250004874733	0	28	-1.0	-56.33	266.61	-0.73	-57.06
O=C([N-]S(=O)(=O)CC(F)F)C1=CN(C2CC2)N=N1	REAL250004874734	0	27	-1.0	-55.67	265.87	-0.49	-56.16
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874735	0	27	-1.0	-49.48	261.48	1.55	-47.93
O=C(COCC(F)F)[N-]S(=O)(=O)CC(F)F	REAL250004874736	0	24	-1.0	-59.88	246.63	-0.09	-59.97
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874737	0	34	-1.0	-52.90	290.38	2.80	-50.10
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874738	0	34	-1.0	-52.08	300.42	1.23	-50.85
O=C([N-]S(=O)(=O)CC(F)F)C1=NC=CC=C1F	REAL250004874739	0	23	-1.0	-62.62	237.07	-0.05	-62.67
COCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCCC1	REAL250004874740	0	37	-1.0	-55.12	305.08	1.82	-53.30
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874741	0	24	-1.0	-56.41	238.28	0.34	-56.07
COCC(OC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874742	0	28	-1.0	-52.85	262.49	-1.20	-54.05
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=C2COCCN12	REAL250004874743	0	29	-1.0	-55.92	269.86	-0.30	-56.22
N#CC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CCOCC1	REAL250004874744	0	32	-1.0	-54.89	283.31	-0.05	-54.94
CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CO1	REAL250004874745	0	30	-1.0	-50.37	277.88	1.83	-48.54
O=C([N-]S(=O)(=O)CC(F)F)C1C2CCCCCCC21	REAL250004874746	0	37	-1.0	-54.32	295.38	3.63	-50.69
O=C([N-]S(=O)(=O)CC(F)F)C1=CC2=NN=NN2C=C1	REAL250004874747	0	25	-1.0	-49.93	253.44	-0.10	-50.03
O=C([N-]S(=O)(=O)CC(F)F)C1CCC(C2CC2)CC1	REAL250004874748	0	37	-1.0	-52.21	311.90	3.99	-48.22
CCCC(OCC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874749	0	33	-1.0	-53.98	296.33	1.95	-52.03
COC1CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874750	0	28	-1.0	-51.76	259.14	-0.34	-52.10
CCOC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250004874751	0	31	-1.0	-55.79	283.16	2.14	-53.65
CSC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874752	0	28	-1.0	-53.86	280.32	1.51	-52.35
O=C(C=CC1=CC=CS1)[N-]S(=O)(=O)CC(F)F	REAL250004874753	0	25	-1.0	-54.28	259.24	1.96	-52.32
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874754	0	33	-1.0	-57.69	296.86	3.69	-54.00
O=C([N-]S(=O)(=O)CC(F)F)C1=CN(C2CC2)N=C1	REAL250004874755	0	28	-1.0	-55.09	270.72	1.01	-54.08
CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=NC=C1	REAL250004874756	0	32	-1.0	-49.97	289.21	1.83	-48.14
O=C(CC1=CSC=N1)[N-]S(=O)(=O)CC(F)F	REAL250004874757	0	23	-1.0	-56.42	242.54	-0.46	-56.88
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1COC(=O)N1	REAL250004874758	0	23	-1.0	-51.48	231.48	-4.03	-55.51
O=C([N-]S(=O)(=O)CC(F)F)C1CCCC2(CC2)C1	REAL250004874759	0	34	-1.0	-53.44	292.63	3.23	-50.21
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874760	0	30	-1.0	-52.39	278.92	1.55	-50.84
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874761	0	27	-1.0	-52.47	260.97	1.94	-50.53
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874761	1	28	0.0	-48.45	264.39	2.46	-45.99
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1C	REAL250004874762	0	31	-1.0	-56.89	280.69	1.79	-55.10
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874763	0	30	-1.0	-69.47	282.27	0.45	-69.02
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874764	0	24	-1.0	-50.46	250.64	0.44	-50.02
CC1=CC(CC(=O)[N-]S(=O)(=O)CC(F)F)=CC(C)=C1	REAL250004874765	0	33	-1.0	-53.78	301.87	3.69	-50.09
CCOC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004874766	0	31	-1.0	-52.59	275.58	0.58	-52.01
CCCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)C	REAL250004874767	0	38	-1.0	-51.82	312.25	3.84	-47.98
COC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCC1	REAL250004874768	0	31	-1.0	-54.19	278.09	1.57	-52.62
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1[C@@H]2COC[C@@H]21	REAL250004874769	0	26	-1.0	-52.58	245.09	-0.47	-53.05
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1C[C@H]2C[C@H]2C1	REAL250004874770	0	28	-1.0	-52.90	253.47	2.00	-50.90
O=C([N-]S(=O)(=O)CC(F)F)C1CCC2(CC2)CC1	REAL250004874771	0	34	-1.0	-52.63	292.59	3.23	-49.40
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874772	0	24	-1.0	-60.78	255.65	-0.06	-60.84
O=C([N-]S(=O)(=O)CC(F)F)C1=C(Cl)SC=C1	REAL250004874773	0	21	-1.0	-54.56	241.58	1.21	-53.35
CC(=CC(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CS1	REAL250004874774	0	28	-1.0	-51.73	277.59	2.68	-49.05
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(CC2)C1	REAL250004874775	0	28	-1.0	-53.41	257.70	2.03	-51.38
CN1C=C(CCC(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004874776	0	29	-1.0	-56.99	277.24	-0.35	-57.34
CSC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C(C)O1	REAL250004874777	0	28	-1.0	-53.29	283.43	1.69	-51.60
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874778	0	27	-1.0	-55.81	261.03	0.28	-55.53
COC1=NOC(CCC(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874779	0	30	-1.0	-48.61	288.38	-1.25	-49.86
O=C(CC1=CC(C2CC2)=NO1)[N-]S(=O)(=O)CC(F)F	REAL250004874780	0	30	-1.0	-53.79	286.15	2.04	-51.75
O=C([N-]S(=O)(=O)CC(F)F)C1=CSC=C1Cl	REAL250004874781	0	21	-1.0	-55.11	241.56	1.14	-53.97
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]1C1CCOCC1	REAL250004874782	0	35	-1.0	-55.18	304.17	1.66	-53.52
CCC(CC(=O)[N-]S(=O)(=O)CC(F)F)C(C)(C)C	REAL250004874783	0	38	-1.0	-51.76	295.47	2.56	-49.20
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874784	0	30	-1.0	-51.69	277.04	3.14	-48.55
COCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CS1	REAL250004874785	0	28	-1.0	-57.08	278.46	0.43	-56.65
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C(C(F)F)O1	REAL250004874786	0	24	-1.0	-53.66	253.71	0.77	-52.89
O=C([N-]S(=O)(=O)CC(F)F)C1=C(C(F)F)N=CO1	REAL250004874787	0	23	-1.0	-52.82	241.53	-2.78	-55.60
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004874788	0	27	-1.0	-54.24	276.26	0.85	-53.39
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=NC2=CC=NN21	REAL250004874789	0	26	-1.0	-55.24	257.88	0.84	-54.40
O=C([N-]S(=O)(=O)CC(F)F)C1=CN2CCOCC2=N1	REAL250004874790	0	29	-1.0	-61.88	273.18	-0.58	-62.46
CCOC(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)C	REAL250004874791	0	33	-1.0	-54.94	288.71	2.09	-52.85
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C(C)C	REAL250004874792	0	33	-1.0	-48.84	286.60	-0.28	-49.12
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874793	0	30	-1.0	-48.66	264.84	-0.97	-49.63
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874794	0	23	-1.0	-50.51	233.16	-0.29	-50.80
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874795	0	26	-1.0	-51.03	254.64	0.44	-50.59
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004874796	0	28	-1.0	-52.61	271.43	1.99	-50.62
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874797	0	29	-1.0	-69.69	273.12	-2.51	-72.20
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874798	0	30	-1.0	-49.38	271.95	-1.48	-50.86
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(F)=C1F	REAL250004874799	0	27	-1.0	-60.15	267.79	2.56	-57.59
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1CCC(=O)O1	REAL250004874800	0	24	-1.0	-55.18	237.49	0.56	-54.62
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874801	0	26	-1.0	-51.88	251.20	-1.37	-53.25
O=C([N-]S(=O)(=O)CC(F)F)C1=NC=C2C=CC=CN21	REAL250004874802	0	27	-1.0	-63.60	262.34	2.11	-61.49
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874803	0	29	-1.0	-51.60	274.52	1.03	-50.57
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004874804	0	27	-1.0	-54.89	266.59	2.13	-52.76
O=C([N-]S(=O)(=O)CC(F)F)C12CC1CCCC2	REAL250004874805	0	31	-1.0	-55.50	268.63	2.49	-53.01
O=C([N-]S(=O)(=O)CC(F)F)C1(C(F)F)CCC1	REAL250004874806	0	27	-1.0	-56.81	255.00	1.68	-55.13
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCCO1	REAL250004874807	0	37	-1.0	-55.66	304.06	2.35	-53.31
CC1OC(C)C(C(=O)[N-]S(=O)(=O)CC(F)F)C1C	REAL250004874808	0	34	-1.0	-54.80	288.45	1.41	-53.39
CN1C(=O)CN(CC(=O)[N-]S(=O)(=O)CC(F)F)C1=O	REAL250004874809	0	29	-1.0	-55.80	281.83	-0.66	-56.46
O=C([N-]S(=O)(=O)CC(F)F)[C@]12CCC[C@H]1OCC2	REAL250004874810	0	32	-1.0	-53.54	276.12	0.47	-53.07
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874811	0	30	-1.0	-56.53	267.35	0.72	-55.81
CSC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CO1	REAL250004874812	0	25	-1.0	-56.07	263.87	0.90	-55.17
O=C([N-]S(=O)(=O)CC(F)F)C1=COC(C(F)F)=C1	REAL250004874813	0	24	-1.0	-56.80	254.46	0.80	-56.00
O=C([N-]S(=O)(=O)CC(F)F)C1CC(C2CC2)C1	REAL250004874814	0	31	-1.0	-54.16	277.79	2.82	-51.34
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874815	0	31	-1.0	-67.12	281.36	0.18	-66.94
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004874816	0	28	-1.0	-52.95	277.72	2.69	-50.26
O=C([N-]S(=O)(=O)CC(F)F)C1(F)CCOCC1	REAL250004874817	0	28	-1.0	-50.75	257.27	-0.49	-51.24
CC1C(C(=O)[N-]S(=O)(=O)CC(F)F)C1C1CC1	REAL250004874818	0	31	-1.0	-53.70	271.55	2.88	-50.82
O=C([N-]S(=O)(=O)CC(F)F)C1CCCC12CC2	REAL250004874819	0	31	-1.0	-54.27	272.68	2.44	-51.83
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2CCC1C2	REAL250004874820	0	34	-1.0	-56.11	280.03	2.54	-53.57
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1C	REAL250004874821	0	30	-1.0	-52.48	276.13	-0.04	-52.52
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874822	0	30	-1.0	-48.94	270.76	1.12	-47.82
COCCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004874823	0	31	-1.0	-53.41	296.28	-0.60	-54.01
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CN=N1	REAL250004874824	0	22	-1.0	-56.29	227.55	-1.21	-57.50
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874825	0	27	-1.0	-64.91	260.02	0.28	-64.63
CC1CC(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)O1	REAL250004874826	0	31	-1.0	-50.50	271.27	0.12	-50.38
O=C([N-]S(=O)(=O)CC(F)F)C1CC2CC1C1CC12	REAL250004874827	0	32	-1.0	-53.00	262.65	2.29	-50.71
CCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)=N1	REAL250004874828	0	30	-1.0	-56.82	280.74	0.92	-55.90
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004874829	0	27	-1.0	-49.77	274.87	0.88	-48.89
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)C(C)(C)C	REAL250004874830	0	38	-1.0	-48.34	291.49	2.45	-45.89
CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCNC1=O	REAL250004874831	0	31	-1.0	-52.12	270.02	-1.21	-53.33
COC1=CN=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(F)=C1	REAL250004874832	0	27	-1.0	-59.37	266.58	-0.78	-60.15
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004874833	0	33	-1.0	-51.36	302.80	1.71	-49.65
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874834	0	26	-1.0	-59.51	257.67	0.58	-58.93
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874835	0	26	-1.0	-47.08	254.31	0.57	-46.51
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874836	0	35	-1.0	-54.55	312.11	2.05	-52.50
N#CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CO1	REAL250004874837	0	22	-1.0	-49.90	240.22	0.21	-49.69
O=C([N-]S(=O)(=O)CC(F)F)C1=CN(C(F)F)N=C1	REAL250004874838	0	24	-1.0	-53.21	253.66	-0.39	-53.60
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004874839	0	30	-1.0	-54.87	292.68	3.07	-51.80
CCOCCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874840	0	36	-1.0	-53.02	319.07	1.75	-51.27
O=C([N-]S(=O)(=O)CC(F)F)C1=NC=C2CCCCN21	REAL250004874841	0	31	-1.0	-59.31	279.08	1.69	-57.62
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874842	0	23	-1.0	-57.04	232.40	-0.42	-57.46
O=C([N-]S(=O)(=O)CC(F)F)C1CCC12CCOCC2	REAL250004874843	0	35	-1.0	-50.83	284.42	1.27	-49.56
O=C([N-]S(=O)(=O)CC(F)F)C1=CN2C=CN=C2N=C1	REAL250004874844	0	26	-1.0	-50.11	258.21	2.90	-47.21
CCOC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCC1	REAL250004874845	0	37	-1.0	-54.91	316.38	3.37	-51.54
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874846	0	31	-1.0	-54.29	278.66	2.87	-51.42
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1C	REAL250004874847	0	30	-1.0	-55.44	278.43	0.80	-54.64
O=C([N-]S(=O)(=O)CC(F)F)C1=CN(CC2CC2)N=C1	REAL250004874848	0	31	-1.0	-54.52	293.89	1.92	-52.60
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=C2C=CNC2=C1	REAL250004874849	0	27	-1.0	-57.87	262.65	-0.09	-57.96
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)F)N=C1	REAL250004874850	0	32	-1.0	-58.14	295.43	2.16	-55.98
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004874851	0	32	-1.0	-58.53	274.75	1.37	-57.16
CSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874852	0	26	-1.0	-57.63	265.76	-0.79	-58.42
CN1N=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874853	0	22	-1.0	-55.68	230.35	-2.63	-58.31
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=C(C2CC2)O1	REAL250004874854	0	27	-1.0	-55.70	267.05	-0.76	-56.46
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874855	0	26	-1.0	-54.60	256.47	-2.03	-56.63
CN1CCC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1=O	REAL250004874856	0	31	-1.0	-67.26	278.43	1.22	-66.04
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874857	0	36	-1.0	-55.17	295.37	2.92	-52.25
O=C([N-]S(=O)(=O)CC(F)F)C1=C(C2CC2)SC=N1	REAL250004874858	0	27	-1.0	-59.49	269.57	0.84	-58.65
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004874859	0	30	-1.0	-52.92	289.56	2.83	-50.09
O=C(CC1=CC=C(F)C=N1)[N-]S(=O)(=O)CC(F)F	REAL250004874860	0	26	-1.0	-55.26	258.91	0.83	-54.43
CC1=COC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874861	0	24	-1.0	-55.92	240.99	0.38	-55.54
O=C(C=CC1=CC=CC=C1F)[N-]S(=O)(=O)CC(F)F	REAL250004874862	0	28	-1.0	-58.20	274.50	2.92	-55.28
O=C(C=CC1=CC=C(F)C=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874863	0	28	-1.0	-52.27	275.39	2.95	-49.32
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CN2N=CC=C12	REAL250004874864	0	27	-1.0	-57.12	261.76	1.86	-55.26
O=C(CC1CCNC1=O)[N-]S(=O)(=O)CC(F)F	REAL250004874865	0	28	-1.0	-66.21	258.04	-1.14	-67.35
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874866	0	27	-1.0	-54.05	254.96	-2.83	-56.88
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)NC=N1	REAL250004874867	0	24	-1.0	-53.89	235.80	-0.29	-54.18
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)CC(F)F)CC2)=C1	REAL250004874868	0	30	-1.0	-50.71	282.79	2.34	-48.37
CN1C=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC1=O	REAL250004874869	0	26	-1.0	-62.56	257.79	0.18	-62.38
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004874870	0	33	-1.0	-55.80	290.63	-1.22	-57.02
O=C([N-]S(=O)(=O)CC(F)F)C12CCC[NH+](CCC1)C2	REAL250004874871	0	37	0.0	-61.40	293.69	2.26	-59.14
CCCC(CC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874872	0	32	-1.0	-51.82	276.64	2.15	-49.67
O=C([N-]S(=O)(=O)CC(F)F)C1C2(CC2)C12CC2	REAL250004874873	0	29	-1.0	-55.49	274.51	3.13	-52.36
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)CC(F)F)OC1	REAL250004874874	0	37	-1.0	-55.16	309.96	2.33	-52.83
CC(C)(CC(=O)[N-]S(=O)(=O)CC(F)F)CC(F)F	REAL250004874875	0	32	-1.0	-49.43	276.80	1.90	-47.53
O=C([N-]S(=O)(=O)CC(F)F)C1CCC=CCC1	REAL250004874876	0	31	-1.0	-52.12	267.24	2.43	-49.69
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1C	REAL250004874877	0	31	-1.0	-60.97	282.65	2.63	-58.34
CC(C)N1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874878	0	34	-1.0	-53.24	297.37	1.31	-51.93
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC(F)(F)C1	REAL250004874879	0	27	-1.0	-54.50	255.78	1.35	-53.15
CC(C)OC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004874880	0	34	-1.0	-52.23	293.75	1.41	-50.82
C[C@@]1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC(=O)N1	REAL250004874881	0	28	-1.0	-50.59	260.20	-2.12	-52.71
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874882	0	30	-1.0	-61.83	276.91	1.18	-60.65
O=C(C=CC1=CSC=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874883	0	25	-1.0	-54.42	259.09	1.84	-52.58
O=C(CC1=CC=C(Cl)C=N1)[N-]S(=O)(=O)CC(F)F	REAL250004874884	0	26	-1.0	-55.09	269.26	1.25	-53.84
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=CO1	REAL250004874885	0	32	-1.0	-56.05	297.68	-1.15	-57.20
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)CC(F)F	REAL250004874886	0	31	-1.0	-52.03	283.55	3.18	-48.85
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874887	0	30	-1.0	-48.94	260.90	1.59	-47.35
CC1(C)COC(CCC(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874888	0	37	-1.0	-52.74	317.44	1.60	-51.14
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)CC(F)F)(C1)C2	REAL250004874889	0	37	-1.0	-54.37	319.96	3.75	-50.62
CC1COC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874890	0	28	-1.0	-56.40	255.85	0.46	-55.94
O=C([N-]S(=O)(=O)CC(F)F)C1CC2CCC(C1)S2	REAL250004874891	0	32	-1.0	-45.15	257.38	2.04	-43.11
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1CCO[C@H]1C1CC1	REAL250004874892	0	32	-1.0	-52.18	283.95	1.24	-50.94
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874893	0	33	-1.0	-62.47	303.13	1.83	-60.64
CC1(C)COC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874894	0	34	-1.0	-56.76	295.79	1.49	-55.27
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874895	0	31	-1.0	-53.76	274.96	-0.12	-53.88
O=C(CNC(=O)N1CCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874896	0	33	-1.0	-51.09	297.43	-0.94	-52.03
O=C(CC1CCC2(CCC2)O1)[N-]S(=O)(=O)CC(F)F	REAL250004874897	0	35	-1.0	-58.94	303.06	2.38	-56.56
C=C1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874898	0	31	-1.0	-52.19	273.58	2.37	-49.82
O=C([N-]S(=O)(=O)CC(F)F)C1CCOC2(CCC2)C1	REAL250004874899	0	35	-1.0	-52.95	298.02	1.43	-51.52
O=C([N-]S(=O)(=O)CC(F)F)C1CCC=CCCC1	REAL250004874900	0	34	-1.0	-51.99	279.64	2.76	-49.23
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874901	0	31	-1.0	-56.18	281.05	1.82	-54.36
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=NN1C1CC1	REAL250004874902	0	28	-1.0	-53.91	266.99	1.59	-52.32
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874903	0	26	-1.0	-47.85	254.47	0.56	-47.29
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCO1	REAL250004874904	0	31	-1.0	-53.18	267.40	1.09	-52.09
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004874905	0	29	-1.0	-52.81	285.31	0.87	-51.94
O=C(COCC1=CC=CC=N1)[N-]S(=O)(=O)CC(F)F	REAL250004874906	0	30	-1.0	-55.76	286.29	0.95	-54.81
O=C([N-]S(=O)(=O)CC(F)F)C1(C2CC2)CCC1	REAL250004874907	0	31	-1.0	-53.73	269.24	2.62	-51.11
O=C([N-]S(=O)(=O)CC(F)F)C1(C2CC2)CC1	REAL250004874908	0	28	-1.0	-53.39	253.73	2.32	-51.07
COC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCSC1	REAL250004874909	0	29	-1.0	-48.04	267.54	-0.05	-48.09
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874910	0	33	-1.0	-61.84	297.72	2.08	-59.76
O=C([N-]S(=O)(=O)CC(F)F)C1(C2CCCCC2)CC1	REAL250004874911	0	37	-1.0	-54.89	307.03	3.99	-50.90
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874912	0	27	-1.0	-62.02	262.86	0.80	-61.22
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874913	0	32	-1.0	-52.19	274.76	0.84	-51.35
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004874914	0	31	-1.0	-64.93	278.80	-2.08	-67.01
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874915	0	31	-1.0	-53.28	271.36	2.32	-50.96
C#CCSCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874916	0	23	-1.0	-54.04	249.35	1.23	-52.81
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874917	0	28	-1.0	-59.70	272.31	0.36	-59.34
O=C([N-]S(=O)(=O)CC(F)F)C1=NC=CC=N1	REAL250004874918	0	22	-1.0	-62.29	228.15	-0.92	-63.21
O=C([N-]S(=O)(=O)CC(F)F)C1C2CCC(=O)C21	REAL250004874919	0	27	-1.0	-50.31	247.47	0.92	-49.39
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874920	0	28	-1.0	-63.65	273.04	-2.14	-65.79
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874921	0	31	-1.0	-50.08	281.05	0.72	-49.36
CN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)N(C)C1=O	REAL250004874922	0	28	-1.0	-54.05	268.32	0.42	-53.63
O=C(CC1=CON=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874923	0	23	-1.0	-50.61	234.04	-0.23	-50.84
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)CC(F)F	REAL250004874924	0	25	-1.0	-48.61	249.98	-0.46	-49.07
O=C([N-]S(=O)(=O)CC(F)F)[C@]12C[C@H]1CCC2	REAL250004874925	0	28	-1.0	-55.65	255.02	1.97	-53.68
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874926	0	28	-1.0	-62.57	273.53	2.33	-60.24
O=C(CC1CC=CCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874927	0	31	-1.0	-52.15	271.04	2.52	-49.63
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CC(F)F)CCO1	REAL250004874928	0	37	-1.0	-52.76	311.25	1.64	-51.12
O=C(CC1CCCC1(F)F)[N-]S(=O)(=O)CC(F)F	REAL250004874929	0	30	-1.0	-59.07	271.75	2.03	-57.04
O=C(CC1CCC(C2CC2)O1)[N-]S(=O)(=O)CC(F)F	REAL250004874930	0	35	-1.0	-58.42	307.91	2.69	-55.73
O=C([N-]S(=O)(=O)CC(F)F)C1CC[C@@H]2C[C@@H]2CC1	REAL250004874931	0	34	-1.0	-52.49	284.26	3.17	-49.32
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874932	0	28	-1.0	-51.33	273.51	2.79	-48.54
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)C=CCC1	REAL250004874933	0	28	-1.0	-53.43	254.44	1.70	-51.73
CCCCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874934	0	33	-1.0	-55.24	294.94	2.91	-52.33
CC1=CC(CC(=O)[N-]S(=O)(=O)CC(F)F)=NO1	REAL250004874935	0	26	-1.0	-59.28	255.21	0.56	-58.72
COC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CN=C1F	REAL250004874936	0	27	-1.0	-52.94	267.54	0.37	-52.57
CC1=CC(Cl)=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874937	0	26	-1.0	-55.15	270.89	0.98	-54.17
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874938	0	38	-1.0	-47.88	289.98	3.05	-44.83
N#CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCSCC1	REAL250004874939	0	29	-1.0	-45.84	274.71	1.42	-44.42
O=C([N-]S(=O)(=O)CC(F)F)[C@]12C[C@H]1COC21CCC1	REAL250004874940	0	33	-1.0	-51.89	290.07	1.44	-50.45
CC1=NOC(CC(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874941	0	26	-1.0	-53.04	255.98	0.55	-52.49
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874942	0	30	-1.0	-49.99	268.92	1.91	-48.08
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874943	0	31	-1.0	-52.83	290.50	1.38	-51.45
O=C([N-]S(=O)(=O)CC(F)F)C1=CC2=CC=CN2C=N1	REAL250004874944	0	27	-1.0	-61.83	264.56	3.12	-58.71
C=CC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CCCCC1	REAL250004874945	0	37	-1.0	-50.28	295.46	3.05	-47.23
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874946	0	30	-1.0	-51.50	287.07	1.78	-49.72
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874947	0	33	-1.0	-61.54	301.31	1.53	-60.01
O=C([N-]S(=O)(=O)CC(F)F)C1=CN(C2CCC2)N=C1	REAL250004874948	0	31	-1.0	-54.79	286.39	1.45	-53.34
O=C([N-]S(=O)(=O)CC(F)F)C1=CC2=NC=CC=C2O1	REAL250004874949	0	26	-1.0	-57.05	261.01	0.26	-56.79
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=NN1C1CCC1	REAL250004874950	0	31	-1.0	-53.62	281.17	2.27	-51.35
CC1=C(C=CC(=O)[N-]S(=O)(=O)CC(F)F)SC=N1	REAL250004874951	0	27	-1.0	-53.87	273.78	0.66	-53.21
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC2=C1OCC2	REAL250004874952	0	29	-1.0	-64.84	271.61	2.49	-62.35
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC(F)F)=NO1	REAL250004874953	0	29	-1.0	-53.73	277.36	1.28	-52.45
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874954	0	36	0.0	-42.68	292.71	2.12	-40.56
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874954	1	36	0.0	-43.55	287.77	2.01	-41.54
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874954	1	35	-1.0	-54.81	292.57	0.14	-54.67
O=C(C=CC1=CN=CC(F)=C1)[N-]S(=O)(=O)CC(F)F	REAL250004874955	0	27	-1.0	-50.98	270.28	1.17	-49.81
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874956	0	31	-1.0	-51.60	275.32	0.29	-51.31
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874957	0	33	-1.0	-53.93	293.09	3.42	-50.51
COC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NC=N1	REAL250004874958	0	26	-1.0	-52.58	259.84	-1.86	-54.44
COC1=NC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004874959	0	26	-1.0	-54.38	259.68	-3.63	-58.01
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1CSCC(=O)N1	REAL250004874960	0	26	-1.0	-48.53	258.75	-1.96	-50.49
CC(C)(CC(=O)[N-]S(=O)(=O)CC(F)F)C(F)F	REAL250004874961	0	29	-1.0	-47.94	262.22	1.35	-46.59
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874962	0	28	-1.0	-54.01	263.36	-0.24	-54.25
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C(F)O1	REAL250004874963	0	21	-1.0	-49.13	225.53	-0.20	-49.33
O=C([N-]S(=O)(=O)CC(F)F)C1CCCCC1F	REAL250004874964	0	30	-1.0	-55.29	266.43	2.00	-53.29
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874965	0	36	-1.0	-54.94	293.22	2.47	-52.47
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)=C1	REAL250004874966	0	29	-1.0	-57.68	270.01	1.15	-56.53
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC=CC1	REAL250004874967	0	28	-1.0	-52.60	254.20	1.68	-50.92
CC(C)C1(C(=O)[N-]S(=O)(=O)CC(F)F)COC1	REAL250004874968	0	31	-1.0	-53.27	266.68	-0.35	-53.62
O=C([N-]S(=O)(=O)CC(F)F)C1=C2C=COC2=CC=N1	REAL250004874969	0	26	-1.0	-61.04	257.74	0.19	-60.85
O=C([N-]S(=O)(=O)CC(F)F)C12CCOC1CCCC2	REAL250004874970	0	35	-1.0	-54.47	285.86	1.27	-53.20
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1C	REAL250004874971	0	29	-1.0	-59.53	271.25	1.09	-58.44
O=C([N-]S(=O)(=O)CC(F)F)C1=CN2CCCCC2=N1	REAL250004874972	0	31	-1.0	-63.66	282.26	1.79	-61.87
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874973	0	31	-1.0	-53.06	287.47	2.03	-51.03
O=C(CC1CCCOCC1)[N-]S(=O)(=O)CC(F)F	REAL250004874974	0	34	-1.0	-50.86	281.97	0.64	-50.22
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004874975	0	28	-1.0	-54.66	275.41	0.90	-53.76
CC12CCC(C(=O)[N-]S(=O)(=O)CC(F)F)(CC1)CO2	REAL250004874976	0	35	-1.0	-52.60	293.72	1.08	-51.52
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004874977	0	36	-1.0	-53.89	295.41	2.84	-51.05
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(F)F)SN=N1	REAL250004874978	0	28	-1.0	-46.84	277.08	0.17	-46.67
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC(F)F)COC1	REAL250004874979	0	34	-1.0	-53.43	289.28	0.51	-52.92
CN1C=C(CC(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004874980	0	26	-1.0	-64.39	255.09	-1.08	-65.47
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874981	0	29	-1.0	-49.99	277.38	1.34	-48.65
CC1(C)C(CC(=O)[N-]S(=O)(=O)CC(F)F)C1(C)C	REAL250004874982	0	36	-1.0	-53.57	301.98	3.01	-50.56
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)CC(F)F)C2)C1	REAL250004874983	0	37	-1.0	-52.67	312.00	3.54	-49.13
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)CC(C)(C)C1	REAL250004874984	0	39	-1.0	-53.62	316.03	3.40	-50.22
CC(C)CC(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)C	REAL250004874985	0	38	-1.0	-51.92	309.03	3.77	-48.15
CC1(C)C2CCC(C2)C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874986	0	37	-1.0	-54.53	293.46	3.06	-51.47
C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)N1C=NN=N1	REAL250004874987	0	25	-1.0	-44.38	245.33	-1.01	-45.39
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874988	0	27	-1.0	-51.84	258.66	-2.30	-54.14
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004874989	0	31	-1.0	-49.62	277.18	2.34	-47.28
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(F)=C1	REAL250004874990	0	25	-1.0	-54.28	262.02	2.24	-52.04
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC=N1	REAL250004874991	0	27	-1.0	-59.20	268.79	-3.15	-62.35
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004874992	0	27	-1.0	-67.82	267.44	-3.33	-71.15
CC1(OCC(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004874993	0	34	-1.0	-55.92	292.65	2.05	-53.87
O=C(CCC1CC(F)(F)C1)[N-]S(=O)(=O)CC(F)F	REAL250004874994	0	30	-1.0	-49.78	281.98	2.41	-47.37
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=C1F	REAL250004874995	0	26	-1.0	-55.90	259.30	0.47	-55.43
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004874996	0	29	-1.0	-52.84	260.92	0.22	-52.62
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004874997	0	33	-1.0	-51.48	292.18	2.86	-48.62
O=C(COC1=CC=C(F)C=N1)[N-]S(=O)(=O)CC(F)F	REAL250004874998	0	27	-1.0	-53.15	271.89	-0.34	-53.49
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC(F)F)CCO1	REAL250004874999	0	34	-1.0	-53.04	287.01	0.67	-52.37
O=C(CCCCC(F)(F)F)[N-]S(=O)(=O)CC(F)F	REAL250004875000	0	29	-1.0	-49.64	281.67	2.10	-47.54
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1C[C@@H](OC(F)F)C1	REAL250004875001	0	28	-1.0	-53.31	271.30	0.01	-53.30
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875002	0	33	-1.0	-51.77	285.13	2.72	-49.05
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1CCC[C@H]1C1CC1	REAL250004875003	0	34	-1.0	-54.55	290.44	3.25	-51.30
COC1CCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875004	0	31	-1.0	-57.78	274.32	0.54	-57.24
O=C([N-]S(=O)(=O)CC(F)F)C1CC2CCCC21	REAL250004875005	0	31	-1.0	-52.85	263.60	2.36	-50.49
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875006	0	30	-1.0	-58.13	280.56	1.32	-56.81
CCC1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004875007	0	26	-1.0	-57.80	265.81	0.07	-57.73
O=C([N-]S(=O)(=O)CC(F)F)C1CCC2CC2CC1	REAL250004875008	0	34	-1.0	-52.57	284.63	3.18	-49.39
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)CC(F)F	REAL250004875009	0	34	-1.0	-51.22	285.00	3.03	-48.19
O=C([N-]S(=O)(=O)CC(F)F)C1=CCCOCC1	REAL250004875010	0	29	-1.0	-54.34	259.56	0.31	-54.03
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875011	0	34	-1.0	-55.72	288.32	2.94	-52.78
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)CC(F)F	REAL250004875012	0	27	-1.0	-54.14	263.86	1.12	-53.02
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C(C2CC2)O1	REAL250004875013	0	28	-1.0	-56.08	272.50	2.11	-53.97
CC1(CCC(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004875014	0	30	-1.0	-51.60	268.50	2.08	-49.52
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=C2SCCN12	REAL250004875015	0	26	-1.0	-56.67	263.49	0.90	-55.77
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004875016	0	32	-1.0	-55.91	274.16	2.99	-52.92
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875017	0	34	-1.0	-53.72	286.69	2.98	-50.74
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875018	0	33	-1.0	-55.08	292.43	3.87	-51.21
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004875019	0	27	-1.0	-71.35	261.54	1.29	-70.06
O=C(CC1=NOC(C2CC2)=C1)[N-]S(=O)(=O)CC(F)F	REAL250004875020	0	30	-1.0	-59.13	286.86	2.14	-56.99
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)CC(F)F	REAL250004875021	0	28	-1.0	-54.91	268.99	2.88	-52.03
O=C(C=CC1=CC=CC(F)=C1)[N-]S(=O)(=O)CC(F)F	REAL250004875022	0	28	-1.0	-53.73	275.40	2.95	-50.78
O=C(COC1CCCCCC1)[N-]S(=O)(=O)CC(F)F	REAL250004875023	0	37	-1.0	-54.31	307.72	2.72	-51.59
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004875024	0	34	-1.0	-52.99	279.59	2.92	-50.07
COC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCCCC1	REAL250004875025	0	37	-1.0	-52.64	295.84	1.60	-51.04
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875026	0	26	-1.0	-51.91	255.19	0.33	-51.58
O=C([N-]S(=O)(=O)CC(F)F)C1=CN2CCOCC2=C1	REAL250004875027	0	30	-1.0	-60.54	278.58	0.55	-59.99
COC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004875028	0	28	-1.0	-55.69	259.70	0.87	-54.82
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)CC(F)F	REAL250004875029	0	34	-1.0	-52.37	286.63	3.21	-49.16
CC1=NSC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004875030	0	23	-1.0	-50.49	244.42	-0.07	-50.56
O=C([N-]S(=O)(=O)CC(F)F)C1=C2C=CC=CN2C=N1	REAL250004875031	0	27	-1.0	-69.50	263.20	2.90	-66.60
CCOCCOCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875032	0	34	-1.0	-51.41	310.05	-0.35	-51.76
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]1C1CCCO1	REAL250004875033	0	32	-1.0	-57.32	287.62	1.13	-56.19
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCNC(=O)C1	REAL250004875034	0	31	-1.0	-58.11	274.58	-1.75	-59.86
CC1=CSC(CC(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004875035	0	27	-1.0	-51.49	270.92	2.15	-49.34
O=C([N-]S(=O)(=O)CC(F)F)C1CC=CCO1	REAL250004875036	0	26	-1.0	-55.65	245.11	0.53	-55.12
O=C(CC1CC(F)C1)[N-]S(=O)(=O)CC(F)F	REAL250004875037	0	27	-1.0	-54.38	253.48	1.54	-52.84
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(CC2(F)F)C1	REAL250004875038	0	28	-1.0	-48.10	271.31	2.21	-45.89
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1C1CC1	REAL250004875039	0	31	-1.0	-57.23	280.46	3.78	-53.45
O=C(C=CC1=NC=CS1)[N-]S(=O)(=O)CC(F)F	REAL250004875040	0	24	-1.0	-53.27	256.62	0.24	-53.03
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1C	REAL250004875041	0	31	-1.0	-56.16	286.13	1.84	-54.32
COC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CS1	REAL250004875042	0	25	-1.0	-62.03	257.75	1.02	-61.01
O=C([N-]S(=O)(=O)CC(F)F)C1C(F)(F)C12CCC2	REAL250004875043	0	28	-1.0	-51.94	267.78	2.22	-49.72
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875044	0	30	-1.0	-51.39	276.20	2.15	-49.24
COCC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004875045	0	37	-1.0	-52.27	308.56	1.60	-50.67
C#CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCCO1	REAL250004875046	0	33	-1.0	-53.64	291.40	1.64	-52.00
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875047	0	30	-1.0	-51.93	276.43	-0.33	-52.26
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)CC(F)F	REAL250004875048	0	25	-1.0	-53.39	249.64	0.56	-52.83
C[C@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875049	0	39	-1.0	-52.21	318.09	3.85	-48.36
CC1=CC(COCC(=O)[N-]S(=O)(=O)CC(F)F)=NO1	REAL250004875050	0	30	-1.0	-54.56	289.72	0.82	-53.74
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)=N1	REAL250004875051	0	33	-1.0	-56.05	302.23	1.67	-54.38
CCCN1N=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1C	REAL250004875052	0	33	-1.0	-54.55	300.76	1.58	-52.97
O=C(COCC(F)(F)F)[N-]S(=O)(=O)CC(F)F	REAL250004875053	0	24	-1.0	-54.73	253.19	0.06	-54.67
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCO1	REAL250004875054	0	34	-1.0	-49.95	287.34	0.79	-49.16
CCC(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)C	REAL250004875055	0	32	-1.0	-50.39	269.45	2.51	-47.88
O=C([N-]S(=O)(=O)CC(F)F)C1=COC2=C1COC2	REAL250004875056	0	26	-1.0	-56.15	255.50	-0.86	-57.01
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875057	0	31	-1.0	-55.66	284.38	3.67	-51.99
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2	REAL250004875058	0	37	-1.0	-54.88	294.71	2.90	-51.98
O=C([N-]S(=O)(=O)CC(F)F)C1(C2CCCO2)CCC1	REAL250004875059	0	35	-1.0	-57.48	295.44	2.49	-54.99
N#CC1=CN(CC(=O)[N-]S(=O)(=O)CC(F)F)N=C1	REAL250004875060	0	25	-1.0	-54.49	260.53	0.25	-54.24
CC(=CC(=O)[N-]S(=O)(=O)CC(F)F)C(C)C	REAL250004875061	0	30	-1.0	-53.02	266.73	1.88	-51.14
O=C(CCC1=CON=C1)[N-]S(=O)(=O)CC(F)F	REAL250004875062	0	26	-1.0	-49.89	255.44	0.57	-49.32
O=C([N-]S(=O)(=O)CC(F)F)C1C2CCOCC21	REAL250004875063	0	29	-1.0	-53.98	262.87	0.29	-53.69
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004875064	0	30	-1.0	-53.30	282.01	1.97	-51.33
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C(C)O1	REAL250004875065	0	30	-1.0	-55.77	280.81	2.05	-53.72
CCC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C(C)O1	REAL250004875066	0	30	-1.0	-54.99	280.81	2.05	-52.94
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875067	0	32	-1.0	-59.38	282.42	1.89	-57.49
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875068	0	28	-1.0	-48.57	259.94	-0.54	-49.11
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004875069	0	31	-1.0	-61.61	291.84	1.50	-60.11
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875070	0	38	-1.0	-51.27	311.50	3.12	-48.15
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C(C)O1	REAL250004875071	0	33	-1.0	-54.36	302.31	2.83	-51.53
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)OC=N1	REAL250004875072	0	26	-1.0	-53.24	253.27	-2.30	-55.54
O=C([N-]S(=O)(=O)CC(F)F)C1=C(C2CCC2)OC=N1	REAL250004875073	0	30	-1.0	-58.08	279.63	-0.91	-58.99
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=CS1	REAL250004875074	0	23	-1.0	-56.94	239.43	-0.65	-57.59
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875075	0	33	-1.0	-54.65	279.95	2.14	-52.51
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC(F)F)N(C)N=C1	REAL250004875076	0	33	-1.0	-53.13	294.98	1.92	-51.21
O=C([N-]S(=O)(=O)CC(F)F)C1=CSC2=NC=CN12	REAL250004875077	0	24	-1.0	-49.86	252.01	1.56	-48.30
CSC(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)C	REAL250004875078	0	30	-1.0	-51.01	279.41	1.65	-49.36
NC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004875079	0	26	-1.0	-50.05	264.33	-5.13	-55.18
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC(C)=N1	REAL250004875080	0	29	-1.0	-53.45	275.05	1.23	-52.22
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=C(F)C=C1	REAL250004875081	0	30	-1.0	-50.43	282.39	2.95	-47.48
O=C([N-]S(=O)(=O)CC(F)F)C1CCCC2=NC=NN21	REAL250004875082	0	30	-1.0	-55.95	274.21	1.95	-54.00
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875083	0	30	-1.0	-53.28	260.98	1.53	-51.75
COCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCO1	REAL250004875084	0	32	-1.0	-56.30	287.24	-1.10	-57.40
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2	REAL250004875085	0	37	-1.0	-54.88	294.71	2.90	-51.98
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875086	0	28	-1.0	-61.90	263.79	1.00	-60.90
C#CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004875087	0	29	-1.0	-54.31	267.23	2.19	-52.12
CN1C=CC(C(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004875088	0	33	-1.0	-57.05	298.72	1.18	-55.87
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC(C#N)C1	REAL250004875089	0	28	-1.0	-65.03	260.90	1.33	-63.70
O=C(C=CC1=CC=C(F)N=C1)[N-]S(=O)(=O)CC(F)F	REAL250004875090	0	27	-1.0	-52.19	270.28	1.06	-51.13
O=C([N-]S(=O)(=O)CC(F)F)C1(N2C=CN=N2)CC1	REAL250004875091	0	27	-1.0	-47.77	259.37	0.16	-47.61
O=C([N-]S(=O)(=O)CC(F)F)C12CCC(CC1)CC2	REAL250004875092	0	34	-1.0	-55.14	281.65	2.72	-52.42
O=C([N-]S(=O)(=O)CC(F)F)C1=CC2=NC=NN2C=C1	REAL250004875093	0	26	-1.0	-52.84	258.71	2.18	-50.66
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004875094	0	32	-1.0	-53.38	269.11	0.39	-52.99
CC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004875095	0	27	-1.0	-56.32	270.61	2.92	-53.40
CCC(CCOC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875096	0	33	-1.0	-52.39	288.81	0.43	-51.96
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875097	0	27	-1.0	-53.20	259.32	-0.12	-53.32
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=NN1CCF	REAL250004875098	0	27	-1.0	-49.27	264.01	0.92	-48.35
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=CS1	REAL250004875099	0	26	-1.0	-57.55	260.91	0.12	-57.43
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=C2SC=CN12	REAL250004875100	0	24	-1.0	-57.42	253.23	1.42	-56.00
CC1=NC=C(CCC(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004875101	0	29	-1.0	-51.07	287.16	1.11	-49.96
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)CCO1	REAL250004875102	0	26	-1.0	-53.25	243.70	0.02	-53.23
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004875103	0	30	-1.0	-62.00	283.33	1.06	-60.94
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875104	0	33	-1.0	-53.09	295.56	2.21	-50.88
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875105	0	26	-1.0	-46.28	253.69	1.04	-45.24
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875106	0	28	-1.0	-58.22	261.71	2.60	-55.62
O=C([N-]S(=O)(=O)CC(F)F)C1(CC(F)F)CCC1	REAL250004875107	0	30	-1.0	-56.02	273.24	1.90	-54.12
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004875108	0	28	-1.0	-47.31	264.02	2.10	-45.21
O=C([N-]S(=O)(=O)CC(F)F)C1=CC2=C(CCCC2)O1	REAL250004875109	0	31	-1.0	-57.27	282.62	2.37	-54.90
O=C(CN1CCNC(=O)C1)[N-]S(=O)(=O)CC(F)F	REAL250004875110	0	30	-1.0	-51.58	266.27	-4.69	-56.27
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875111	0	28	-1.0	-53.10	261.85	-2.12	-55.22
CCC1CC(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1=O	REAL250004875112	0	35	-1.0	-51.41	300.73	2.42	-48.99
N#CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC12CCC2	REAL250004875113	0	29	-1.0	-49.47	276.67	2.33	-47.14
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(C1)CCOC2	REAL250004875114	0	32	-1.0	-52.86	280.99	0.49	-52.37
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C2CCCC2=N1	REAL250004875115	0	30	-1.0	-60.29	278.05	1.75	-58.54
CC1(C)CC(=O)NCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875116	0	34	-1.0	-48.75	288.10	-1.15	-49.90
O=C([N-]S(=O)(=O)CC(F)F)C1=COC2=C1CCCC2	REAL250004875117	0	31	-1.0	-59.07	281.16	2.35	-56.72
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875118	0	36	-1.0	-53.35	299.27	2.91	-50.44
O=C(CN1N=CN=N1)[N-]S(=O)(=O)CC(F)F	REAL250004875119	0	22	-1.0	-53.19	229.37	-1.45	-54.64
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C[C@@H]21	REAL250004875120	0	34	-1.0	-54.04	287.25	2.96	-51.08
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004875121	0	30	-1.0	-60.00	282.32	1.90	-58.10
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875122	0	30	-1.0	-51.25	272.75	2.16	-49.09
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875123	0	27	-1.0	-59.00	259.31	0.39	-58.61
CC(=O)OCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875124	0	29	-1.0	-53.49	277.57	1.13	-52.36
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004875125	0	32	-1.0	-53.20	299.03	-0.70	-53.90
O=C([N-]S(=O)(=O)CC(F)F)C1=CN(C2COC2)N=N1	REAL250004875126	0	28	-1.0	-57.33	272.66	-2.87	-60.20
O=C([N-]S(=O)(=O)CC(F)F)C1=NN(CCF)C=C1	REAL250004875127	0	27	-1.0	-59.55	268.43	0.44	-59.11
O=C(CCC1=CC=C(F)N=C1)[N-]S(=O)(=O)CC(F)F	REAL250004875128	0	29	-1.0	-49.78	281.72	1.33	-48.45
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC(=O)C1	REAL250004875129	0	29	-1.0	-48.46	264.15	0.86	-47.60
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004875130	0	26	-1.0	-52.06	265.76	0.34	-51.72
CCCC(CC)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875131	0	35	-1.0	-51.86	295.03	2.75	-49.11
O=C([N-]S(=O)(=O)CC(F)F)C1=COC2=C1CSC2	REAL250004875132	0	26	-1.0	-55.26	265.70	1.31	-53.95
O=C([N-]S(=O)(=O)CC(F)F)C1C(F)(F)C12CC2	REAL250004875133	0	25	-1.0	-52.26	255.03	1.79	-50.47
O=C([N-]S(=O)(=O)CC(F)F)C(F)C1=CC=C(F)C=C1	REAL250004875134	0	27	-1.0	-50.48	269.38	2.46	-48.02
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875135	0	29	-1.0	-47.68	283.31	-2.01	-49.69
COCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)OC=C1	REAL250004875136	0	28	-1.0	-54.18	271.34	-0.51	-54.69
O=C([N-]S(=O)(=O)CC(F)F)C1CC2C=CCC(C2)C1	REAL250004875137	0	35	-1.0	-50.43	266.83	4.02	-46.41
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004875138	0	27	-1.0	-53.90	261.21	-0.74	-54.64
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)CC(F)F	REAL250004875139	0	26	-1.0	-52.07	250.75	-3.28	-55.35
CC1=CNC(CCC(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004875140	0	30	-1.0	-53.61	281.76	0.44	-53.17
O=C(COC1CCCOC1)[N-]S(=O)(=O)CC(F)F	REAL250004875141	0	32	-1.0	-53.77	286.59	-0.11	-53.88
CC(C)(C)C1(C)CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875142	0	39	-1.0	-53.70	312.71	3.14	-50.56
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC(F)F)=NN1C	REAL250004875143	0	33	-1.0	-56.51	303.62	1.36	-55.15
CN1N=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1F	REAL250004875144	0	24	-1.0	-54.44	247.00	-0.61	-55.05
CC1(C)C(C(=O)[N-]S(=O)(=O)CC(F)F)C1(F)F	REAL250004875145	0	27	-1.0	-50.51	256.11	1.41	-49.10
O=C([N-]S(=O)(=O)CC(F)F)[C@]12CCC[C@H]1CC(=O)C2	REAL250004875146	0	33	-1.0	-58.61	286.67	1.92	-56.69
O=C([N-]S(=O)(=O)CC(F)F)C(F)CC1CC1	REAL250004875147	0	27	-1.0	-50.53	258.92	1.75	-48.78
O=C([N-]S(=O)(=O)CC(F)F)C1=NC=C(Cl)C=N1	REAL250004875148	0	22	-1.0	-55.61	244.94	-0.43	-56.04
O=C([N-]S(=O)(=O)CC(F)F)C1COC(=O)N1	REAL250004875149	0	23	-1.0	-51.39	231.43	-4.01	-55.40
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1COC(=O)N1	REAL250004875150	0	23	-1.0	-51.43	231.46	-4.01	-55.44
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=NN1CC	REAL250004875151	0	33	-1.0	-55.95	300.74	1.52	-54.43
CCC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250004875152	0	33	-1.0	-50.77	284.74	2.74	-48.03
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875153	0	28	-1.0	-54.97	260.40	2.29	-52.68
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(CC(=O)N2)C1	REAL250004875154	0	29	-1.0	-53.58	271.80	-2.27	-55.85
O=C([N-]S(=O)(=O)CC(F)F)C1CCC2=NN=NN2C1	REAL250004875155	0	29	-1.0	-46.38	269.12	-0.60	-46.98
O=C(CCOC1CC1)[N-]S(=O)(=O)CC(F)F	REAL250004875156	0	28	-1.0	-49.26	264.94	0.20	-49.06
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875157	0	28	-1.0	-54.72	269.48	-1.47	-56.19
O=C(CN1N=NN=C1C1CC1)[N-]S(=O)(=O)CC(F)F	REAL250004875158	0	29	-1.0	-54.74	280.83	0.27	-54.47
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)CC(F)F	REAL250004875159	0	26	-1.0	-53.43	261.35	1.19	-52.24
CCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCOCC1	REAL250004875160	0	37	-1.0	-53.22	300.00	1.24	-51.98
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875161	0	26	-1.0	-49.82	257.07	-2.45	-52.27
O=C(CCC1CCC(=O)NC1)[N-]S(=O)(=O)CC(F)F	REAL250004875162	0	34	-1.0	-52.53	298.51	-0.64	-53.17
O=C([N-]S(=O)(=O)CC(F)F)C1=CON=C1C1CCC1	REAL250004875163	0	30	-1.0	-52.39	280.72	1.76	-50.63
O=C([N-]S(=O)(=O)CC(F)F)C(F)CC1CCCC1	REAL250004875164	0	33	-1.0	-50.78	290.93	2.80	-47.98
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(C1)CCCO2	REAL250004875165	0	32	-1.0	-56.40	281.68	0.71	-55.69
COC1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)CC(F)F)C[C@H]12	REAL250004875166	0	35	-1.0	-57.54	296.32	1.85	-55.69
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1CCC2=CC=CC=C21	REAL250004875167	0	31	-1.0	-53.63	281.41	3.42	-50.21
O=C([N-]S(=O)(=O)CC(F)F)C1CCC2(CCC2)CC1	REAL250004875168	0	37	-1.0	-52.94	305.06	3.57	-49.37
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC(F)C1	REAL250004875169	0	27	-1.0	-59.00	249.24	1.26	-57.74
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875170	0	33	-1.0	-54.19	282.42	2.40	-51.79
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)=CO1	REAL250004875171	0	30	-1.0	-57.85	284.44	1.90	-55.95
O=C([N-]S(=O)(=O)CC(F)F)C12CCCC1CCC2	REAL250004875172	0	34	-1.0	-56.23	282.60	2.85	-53.38
COC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC(C)=N1	REAL250004875173	0	30	-1.0	-52.51	285.64	-0.89	-53.40
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875174	0	36	-1.0	-48.90	300.14	0.73	-48.17
CCSC(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875175	0	27	-1.0	-53.81	262.02	1.28	-52.53
O=C(CC1COCCO1)[N-]S(=O)(=O)CC(F)F	REAL250004875176	0	29	-1.0	-55.39	264.05	-0.72	-56.11
CC(C)(CC(=O)[N-]S(=O)(=O)CC(F)F)C(C)(F)F	REAL250004875177	0	32	-1.0	-48.23	275.99	1.74	-46.49
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875178	0	33	-1.0	-53.36	283.27	2.40	-50.96
CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C(F)F	REAL250004875179	0	26	-1.0	-50.13	248.68	0.94	-49.19
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C(C)C=N1	REAL250004875180	0	29	-1.0	-51.79	269.63	1.22	-50.57
O=C([N-]S(=O)(=O)CC(F)F)C1CCCC2=CC=NN21	REAL250004875181	0	31	-1.0	-57.17	279.39	1.26	-55.91
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=C2CCCC2=C1	REAL250004875182	0	30	-1.0	-55.25	277.20	1.87	-53.38
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875183	0	34	-1.0	-56.90	290.71	1.29	-55.61
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)CC(F)F)N1C	REAL250004875184	0	32	-1.0	-56.02	295.86	2.01	-54.01
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)=N1	REAL250004875185	0	31	-1.0	-48.52	286.38	0.95	-47.57
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004875186	0	35	-1.0	-54.81	289.87	1.00	-53.81
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NC(C)=N1	REAL250004875187	0	28	-1.0	-54.03	271.04	0.24	-53.79
O=C([N-]S(=O)(=O)CC(F)F)C1(C2CCCCO2)CC1	REAL250004875188	0	35	-1.0	-52.79	300.25	2.05	-50.74
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=NS1	REAL250004875189	0	23	-1.0	-48.61	239.82	0.16	-48.45
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)CC(F)F	REAL250004875190	0	26	-1.0	-54.90	261.21	-0.47	-55.37
CCCC1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004875191	0	29	-1.0	-57.59	287.31	0.84	-56.75
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=C(F)C(F)=C1	REAL250004875192	0	23	-1.0	-44.69	244.37	-0.02	-44.71
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875193	0	27	-1.0	-55.12	266.48	-0.07	-55.19
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875194	0	30	-1.0	-62.54	285.08	1.32	-61.22
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1CCC2=CC=CC=C21	REAL250004875195	0	31	-1.0	-54.41	278.62	3.70	-50.71
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1F	REAL250004875196	0	27	-1.0	-64.25	266.68	-0.73	-64.98
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004875197	0	25	-1.0	-68.74	261.26	0.04	-68.70
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C2CCOC2=C1	REAL250004875198	0	29	-1.0	-59.62	272.51	1.63	-57.99
O=C(CC1C[C@@H]2COC[C@H]12)[N-]S(=O)(=O)CC(F)F	REAL250004875199	0	32	-1.0	-51.15	276.05	0.58	-50.57
O=C(CN1N=NC(C2CC2)=N1)[N-]S(=O)(=O)CC(F)F	REAL250004875200	0	29	-1.0	-55.46	282.81	-0.08	-55.54
CCN1C=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004875201	0	26	-1.0	-65.31	256.84	0.93	-64.38
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875202	0	25	-1.0	-52.44	256.78	0.54	-51.90
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875203	0	29	-1.0	-50.51	265.72	1.47	-49.04
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875204	0	24	-1.0	-49.32	250.38	1.25	-48.07
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875205	0	33	-1.0	-52.56	283.19	2.65	-49.91
O=C(CCCC1CCC1)[N-]S(=O)(=O)CC(F)F	REAL250004875206	0	33	-1.0	-51.32	290.27	3.01	-48.31
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875207	0	33	0.0	-57.21	280.17	1.70	-55.51
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875207	1	33	0.0	-44.80	273.95	1.88	-42.92
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875208	0	30	-1.0	-47.86	277.76	2.44	-45.42
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=C2OC=CC2=C1	REAL250004875209	0	26	-1.0	-54.20	258.99	-0.94	-55.14
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875210	0	33	-1.0	-49.33	281.40	2.28	-47.05
CCC(CC(=O)[N-]S(=O)(=O)CC(F)F)OC	REAL250004875211	0	30	-1.0	-52.47	268.28	0.42	-52.05
CC(C)(C)O[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875212	0	37	-1.0	-55.46	316.41	1.77	-53.69
CCC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1CCC1	REAL250004875213	0	36	-1.0	-51.91	298.88	3.21	-48.70
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875214	0	30	-1.0	-54.00	281.70	1.62	-52.38
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875215	0	30	-1.0	-52.82	281.85	1.66	-51.16
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875216	0	28	-1.0	-54.34	273.19	2.68	-51.66
O=C([N-]S(=O)(=O)CC(F)F)C1CC2CCC(C2)C1	REAL250004875217	0	34	-1.0	-53.64	278.74	2.72	-50.92
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875218	0	29	-1.0	-46.65	264.60	0.81	-45.84
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875219	0	30	-1.0	-53.79	271.41	2.16	-51.63
CCCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)OC=N1	REAL250004875220	0	29	-1.0	-53.61	274.75	-1.52	-55.13
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004875221	0	29	-1.0	-58.45	270.16	1.11	-57.34
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004875222	0	30	-1.0	-51.76	276.60	-0.01	-51.77
C=CC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CCOCC1	REAL250004875223	0	35	-1.0	-48.89	287.16	0.71	-48.18
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CC1(C)CCC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004875225	0	39	-1.0	-54.43	308.55	3.15	-51.28
CC12CC(C(=O)[N-]S(=O)(=O)CC(F)F)(C1)CO2	REAL250004875226	0	29	-1.0	-51.21	264.99	-0.18	-51.39
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CC(=O)CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004875230	0	35	-1.0	-65.43	300.51	2.70	-62.73
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O=C(CC1CC(=O)C1)[N-]S(=O)(=O)CC(F)F	REAL250004875235	0	26	-1.0	-51.92	249.69	0.53	-51.39
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C#CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004875237	0	32	-1.0	-55.02	283.52	3.42	-51.60
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CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875240	0	30	-1.0	-57.18	284.00	1.90	-55.28
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875241	0	27	-1.0	-54.87	265.19	2.02	-52.85
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875242	0	33	-1.0	-53.16	287.53	2.63	-50.53
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NNC1=O	REAL250004875243	0	26	-1.0	-47.78	257.19	-2.17	-49.95
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CC1CCC(CC(=O)[N-]S(=O)(=O)CC(F)F)CC1C	REAL250004875245	0	39	-1.0	-52.08	306.50	3.36	-48.72
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CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875247	0	27	-1.0	-44.86	256.51	0.78	-44.08
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)CC(F)F	REAL250004875248	0	28	-1.0	-54.91	268.99	2.88	-52.03
COC(=O)C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC1C	REAL250004875249	0	30	-1.0	-51.81	278.06	1.66	-50.15
O=C([N-]S(=O)(=O)CC(F)F)C1=CSC2=CN=CN21	REAL250004875250	0	24	-1.0	-48.52	251.94	2.09	-46.43
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875251	0	27	-1.0	-47.46	268.86	0.89	-46.57
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004875252	0	32	-1.0	-55.65	297.53	-0.56	-56.21
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COCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC=CCC1	REAL250004875254	0	35	-1.0	-56.29	302.10	1.28	-55.01
CC12CC(C(=O)[N-]S(=O)(=O)CC(F)F)(C1)OC2	REAL250004875255	0	29	-1.0	-54.71	265.13	-0.16	-54.87
O=C([N-]S(=O)(=O)CC(F)F)C1(C2CC2)CCCO1	REAL250004875256	0	32	-1.0	-54.17	281.93	1.43	-52.74
CC1(F)CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875257	0	27	-1.0	-49.36	253.27	1.36	-48.00
CN1C=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C1=O	REAL250004875258	0	26	-1.0	-66.97	254.83	0.62	-66.35
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875259	0	39	-1.0	-51.45	326.55	4.55	-46.90
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875260	0	36	-1.0	-52.02	306.95	3.22	-48.80
CC1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004875261	0	28	-1.0	-56.67	256.43	0.64	-56.03
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=C2N=CC=CN12	REAL250004875262	0	26	-1.0	-60.13	256.79	2.95	-57.18
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)CC(F)F)C2	REAL250004875263	0	32	-1.0	-50.96	281.00	0.85	-50.11
O=C([N-]S(=O)(=O)CC(F)F)C12COC(C=CC1)C2	REAL250004875264	0	30	-1.0	-51.77	266.10	0.25	-51.52
O=C([N-]S(=O)(=O)CC(F)F)C1=C(C2CCC2)ON=C1	REAL250004875265	0	30	-1.0	-50.23	280.15	2.03	-48.20
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004875266	0	26	-1.0	-58.15	263.93	2.98	-55.17
C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=C(F)C=C1	REAL250004875267	0	30	-1.0	-50.41	282.39	2.95	-47.46
O=C([N-]S(=O)(=O)CC(F)F)C12COC(C1)CCC2	REAL250004875268	0	32	-1.0	-51.86	270.96	0.37	-51.49
O=C([N-]S(=O)(=O)CC(F)F)C12CCC(CO1)C2	REAL250004875269	0	29	-1.0	-55.81	259.40	-0.09	-55.90
CC12CCC(C(=O)[N-]S(=O)(=O)CC(F)F)(CO1)C2	REAL250004875270	0	32	-1.0	-52.35	280.74	0.42	-51.93
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(CC2F)C1	REAL250004875271	0	28	-1.0	-52.78	264.49	2.12	-50.66
O=C([N-]S(=O)(=O)CC(F)F)C1=NN2CC(F)CC2=C1	REAL250004875272	0	28	-1.0	-65.83	270.85	0.37	-65.46
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875273	0	28	-1.0	-48.44	264.95	1.53	-46.91
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004875275	0	33	-1.0	-53.70	297.39	3.55	-50.15
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004875276	0	30	-1.0	-50.18	280.02	-0.85	-51.03
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)CC(F)F	REAL250004875277	0	31	-1.0	-52.07	270.89	2.53	-49.54
N#CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2C=CC1C2	REAL250004875278	0	30	-1.0	-49.77	275.31	2.10	-47.67
COCCOCC=CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875279	0	32	-1.0	-57.65	301.47	-0.73	-58.38
CC1=CCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004875280	0	31	-1.0	-52.35	273.90	2.44	-49.91
CC[C@H](CC(=O)[N-]S(=O)(=O)CC(F)F)C(C)C	REAL250004875281	0	35	-1.0	-51.51	287.41	2.36	-49.15
CC1=C(CC(=O)[N-]S(=O)(=O)CC(F)F)SC=C1	REAL250004875282	0	27	-1.0	-52.01	268.45	2.06	-49.95
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CC(F)F	REAL250004875283	0	28	-1.0	-53.09	252.65	2.07	-51.02
CCC(C(=O)[N-]S(=O)(=O)CC(F)F)N1C=NC=N1	REAL250004875284	0	29	-1.0	-47.45	270.96	2.17	-45.28
CC1=NN(CC(=O)[N-]S(=O)(=O)CC(F)F)C(C)=C1C	REAL250004875285	0	33	-1.0	-57.85	300.66	1.41	-56.44
C#CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCOC1	REAL250004875286	0	30	-1.0	-51.55	274.06	0.77	-50.78
CC(=O)C1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004875287	0	25	-1.0	-62.30	266.53	-0.84	-63.14
O=C(C=CC1CCCO1)[N-]S(=O)(=O)CC(F)F	REAL250004875288	0	29	-1.0	-55.36	269.21	0.25	-55.11
CCC=CC=CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875289	0	28	-1.0	-54.11	268.89	2.20	-51.91
O=C([N-]S(=O)(=O)CC(F)F)C1=CN2N=CC=C2C=C1	REAL250004875290	0	27	-1.0	-54.89	263.82	1.56	-53.33
O=C([N-]S(=O)(=O)CC(F)F)C1CCCC2=NN=CN21	REAL250004875291	0	30	-1.0	-51.50	271.00	2.65	-48.85
CC1(C)CCCC(CC(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004875292	0	37	-1.0	-56.53	307.90	2.39	-54.14
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875293	0	31	-1.0	-53.11	281.39	0.32	-52.79
O=C(CC1CC=CC1)[N-]S(=O)(=O)CC(F)F	REAL250004875294	0	28	-1.0	-51.96	255.09	1.90	-50.06
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=NC2=C1CCC2	REAL250004875295	0	30	-1.0	-54.63	274.52	1.82	-52.81
COC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CN=C1	REAL250004875296	0	30	-1.0	-57.52	286.05	0.63	-56.89
O=C(CCC1=CC=CC(=O)N1)[N-]S(=O)(=O)CC(F)F	REAL250004875297	0	30	-1.0	-52.48	285.10	-0.04	-52.52
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875298	0	30	-1.0	-55.70	284.88	2.73	-52.97
O=C([N-]S(=O)(=O)CC(F)F)C1CCOC(=O)CC1	REAL250004875299	0	30	-1.0	-54.53	269.20	1.14	-53.39
O=C(CCCCCF)[N-]S(=O)(=O)CC(F)F	REAL250004875300	0	29	-1.0	-52.36	270.13	1.85	-50.51
CCN1N=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1C	REAL250004875301	0	29	-1.0	-56.30	274.44	-0.67	-56.97
O=C([N-]S(=O)(=O)CC(F)F)C1CC(=O)CO1	REAL250004875302	0	24	-1.0	-53.26	237.92	-1.08	-54.34
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CN(C)C1=O	REAL250004875303	0	30	-1.0	-50.74	282.48	1.22	-49.52
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875304	0	25	-1.0	-54.35	249.93	-1.20	-55.55
O=C(CC1CC(C(F)F)C1)[N-]S(=O)(=O)CC(F)F	REAL250004875305	0	30	-1.0	-51.57	280.79	2.34	-49.23
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875306	0	26	-1.0	-53.39	253.43	-1.31	-54.70
O=C([N-]S(=O)(=O)CC(F)F)[C@]12C[C@H]1[C@H](F)C2	REAL250004875307	0	25	-1.0	-56.70	244.61	1.47	-55.23
O=C([N-]S(=O)(=O)CC(F)F)C1=NC=C(F)C=N1	REAL250004875308	0	22	-1.0	-55.37	234.58	-0.85	-56.22
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=NN1CC1CC1	REAL250004875309	0	31	-1.0	-52.13	280.89	2.53	-49.60
CC1(C)COCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875310	0	34	-1.0	-50.52	279.88	0.45	-50.07
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC2=NN=CN21	REAL250004875311	0	26	-1.0	-51.57	254.03	3.08	-48.49
O=C([N-]S(=O)(=O)CC(F)F)C1CCC(F)(F)CO1	REAL250004875312	0	28	-1.0	-54.92	265.42	0.82	-54.10
CC1(C)CCCOC1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875313	0	37	-1.0	-55.76	302.75	2.04	-53.72
CC1=NN(CC(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004875314	0	25	-1.0	-54.44	251.36	-1.59	-56.03
CC12CCC(C(=O)[N-]S(=O)(=O)CC(F)F)(CC1)OC2	REAL250004875315	0	35	-1.0	-55.99	293.84	1.15	-54.84
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C2C=COC2=C1	REAL250004875316	0	27	-1.0	-58.37	263.86	2.13	-56.24
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004875317	0	30	-1.0	-68.82	278.76	0.17	-68.65
CCN1N=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1C	REAL250004875318	0	30	-1.0	-63.17	281.67	0.79	-62.38
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)CC(F)F	REAL250004875319	0	31	-1.0	-52.58	270.94	2.67	-49.91
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875320	0	31	-1.0	-58.03	283.19	3.36	-54.67
O=C([N-]S(=O)(=O)CC(F)F)C1=CCCOC1	REAL250004875321	0	26	-1.0	-53.83	243.74	-0.42	-54.25
O=C([N-]S(=O)(=O)CC(F)F)C1=CN2N=NC=C2C=C1	REAL250004875322	0	26	-1.0	-53.62	258.52	0.28	-53.34
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O=C(CC1CC2(CCC2)C1)[N-]S(=O)(=O)CC(F)F	REAL250004875324	0	34	-1.0	-52.48	295.73	3.30	-49.18
O=C([N-]S(=O)(=O)CC(F)F)C1CCC2=CC=NN2C1	REAL250004875325	0	31	-1.0	-50.99	280.53	0.93	-50.06
CN1C=C(OCC(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004875326	0	28	-1.0	-56.37	272.77	-0.07	-56.44
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O=C([N-]S(=O)(=O)CC(F)F)C12CCC(C1)OC2	REAL250004875328	0	29	-1.0	-52.18	259.09	-0.21	-52.39
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875329	0	36	-1.0	-53.80	298.14	2.94	-50.86
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC(F)F)C[C@H]12	REAL250004875330	0	28	-1.0	-54.83	257.67	1.99	-52.84
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)CC(F)F	REAL250004875331	0	27	-1.0	-52.73	264.03	1.15	-51.58
O=C([N-]S(=O)(=O)CC(F)F)C1CC(=O)CC12CCC2	REAL250004875332	0	33	-1.0	-49.88	286.73	2.01	-47.87
O=C([N-]S(=O)(=O)CC(F)F)C1CC2=CC=CN=C2C1	REAL250004875333	0	30	-1.0	-55.70	276.03	1.66	-54.04
O=C([N-]S(=O)(=O)CC(F)F)C1COC(=O)O1	REAL250004875334	0	22	-1.0	-53.48	227.65	-0.30	-53.78
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCOC1	REAL250004875335	0	31	-1.0	-49.72	271.63	-0.01	-49.73
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004875336	0	28	-1.0	-53.36	252.06	1.92	-51.44
O=C([N-]S(=O)(=O)CC(F)F)C1COC2COCC21	REAL250004875337	0	30	-1.0	-48.33	266.45	-1.98	-50.31
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004875338	0	26	-1.0	-58.95	254.01	0.56	-58.39
CC1CCOC1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875339	0	31	-1.0	-56.63	275.68	0.93	-55.70
COC1CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1(C)C	REAL250004875340	0	37	-1.0	-51.42	316.24	1.52	-49.90
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NN1C	REAL250004875341	0	27	-1.0	-62.71	259.86	-0.08	-62.79
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC(F)F)C2	REAL250004875342	0	32	-1.0	-52.27	288.19	3.05	-49.22
O=C([N-]S(=O)(=O)CC(F)F)C1CCC2C1C2(F)F	REAL250004875343	0	28	-1.0	-56.43	257.88	1.86	-54.57
O=C(CC12CCC(CC1)C2)[N-]S(=O)(=O)CC(F)F	REAL250004875344	0	34	-1.0	-52.96	282.60	2.89	-50.07
CCCOCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875345	0	33	-1.0	-52.95	297.57	0.99	-51.96
O=C([N-]S(=O)(=O)CC(F)F)C1=CN2C=NN=C2C=N1	REAL250004875346	0	25	-1.0	-50.88	253.45	1.15	-49.73
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875347	0	38	-1.0	-51.54	304.22	2.85	-48.69
COC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC(F)F)C2	REAL250004875348	0	35	-1.0	-52.30	308.09	1.49	-50.81
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC(F)F)C[C@@H]12	REAL250004875349	0	29	-1.0	-58.72	271.41	0.37	-58.35
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC(F)F)CO1	REAL250004875350	0	34	-1.0	-51.04	286.98	0.70	-50.34
O=C(CC1CCCNC(=O)C1)[N-]S(=O)(=O)CC(F)F	REAL250004875351	0	34	-1.0	-66.28	291.30	-0.80	-67.08
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC1C(F)(F)F	REAL250004875352	0	27	-1.0	-48.74	261.83	1.71	-47.03
O=C([N-]S(=O)(=O)CC(F)F)C1CCCCC12CCC2	REAL250004875353	0	37	-1.0	-52.41	293.06	3.44	-48.97
CC12CC(C(=O)[N-]S(=O)(=O)CC(F)F)(CO1)CCC2	REAL250004875354	0	35	-1.0	-52.69	292.21	0.96	-51.73
O=C([N-]S(=O)(=O)CC(F)F)C12CCCC1C2(F)F	REAL250004875355	0	28	-1.0	-53.74	265.81	2.08	-51.66
O=C([N-]S(=O)(=O)CC(F)F)C1=C(C2CC2)C=CO1	REAL250004875356	0	28	-1.0	-58.36	266.78	1.80	-56.56
CC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CCCO1	REAL250004875357	0	31	-1.0	-52.12	266.28	0.95	-51.17
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004875358	0	30	-1.0	-58.51	284.70	-0.65	-59.16
O=C([N-]S(=O)(=O)CC(F)F)C1C2C3CC1C(=O)C32	REAL250004875359	0	28	-1.0	-62.30	260.61	1.46	-60.84
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CN2N=NC=C12	REAL250004875360	0	26	-1.0	-54.08	256.65	0.51	-53.57
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)CC(F)F	REAL250004875361	0	31	-1.0	-52.28	279.32	2.84	-49.44
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004875362	0	30	-1.0	-53.94	281.98	0.48	-53.46
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875363	0	35	-1.0	-52.25	294.59	2.60	-49.65
O=C([N-]S(=O)(=O)CC(F)F)C12CCC(F)(CC1)C2	REAL250004875364	0	31	-1.0	-52.58	274.24	2.23	-50.35
CC(CC(=O)[N-]S(=O)(=O)CC(F)F)CC(F)(F)F	REAL250004875365	0	29	-1.0	-50.94	271.73	1.70	-49.24
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875366	0	34	-1.0	-54.37	297.47	3.20	-51.17
O=C([N-]S(=O)(=O)CC(F)F)C1CCCC12CCC2	REAL250004875367	0	34	-1.0	-54.90	286.67	2.89	-52.01
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)CC(F)F)CN12	REAL250004875368	0	30	-1.0	-49.44	277.89	1.79	-47.65
CC12CC(CC(=O)[N-]S(=O)(=O)CC(F)F)(C1)CO2	REAL250004875369	0	32	-1.0	-53.89	281.74	0.54	-53.35
O=C([N-]S(=O)(=O)CC(F)F)C1=CN=C2C=CC=CN12	REAL250004875370	0	27	-1.0	-60.43	261.07	2.37	-58.06
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004875371	0	37	-1.0	-54.73	296.47	3.31	-51.42
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC(F)F)C[C@@H]12	REAL250004875372	0	28	-1.0	-55.62	258.99	2.02	-53.60
O=C(CCC12CCC(CC1)C2)[N-]S(=O)(=O)CC(F)F	REAL250004875373	0	37	-1.0	-51.42	304.73	3.59	-47.83
O=C(CC12CC(C1)C(=O)NC2)[N-]S(=O)(=O)CC(F)F	REAL250004875374	0	32	-1.0	-51.96	282.35	-1.16	-53.12
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1C#N	REAL250004875375	0	27	-1.0	-48.66	271.86	0.86	-47.80
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1CCC(=O)O1	REAL250004875376	0	24	-1.0	-59.43	237.38	0.54	-58.89
O=C([N-]S(=O)(=O)CC(F)F)C(F)C1CCC1	REAL250004875377	0	27	-1.0	-51.11	251.48	1.45	-49.66
O=C([N-]S(=O)(=O)CC(F)F)C(F)C1CCOC1	REAL250004875378	0	28	-1.0	-48.70	255.99	-0.57	-49.27
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004875379	0	34	-1.0	-57.65	293.65	1.94	-55.71
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(CCC2)CO1	REAL250004875380	0	32	-1.0	-57.22	281.78	1.61	-55.61
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(CC(F)C2)C1	REAL250004875381	0	31	-1.0	-54.36	281.25	2.62	-51.74
O=C([N-]S(=O)(=O)CC(F)F)C1=CC2=CN=NN2C=C1	REAL250004875382	0	26	-1.0	-50.33	258.10	0.35	-49.98
O=C([N-]S(=O)(=O)CC(F)F)C12CC(C1)OC2	REAL250004875383	0	26	-1.0	-51.26	243.32	-0.82	-52.08
CN1C=C(SCC(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004875384	0	28	-1.0	-53.89	282.77	0.66	-53.23
O=C(CC1CC2(CCC2)CO1)[N-]S(=O)(=O)CC(F)F	REAL250004875385	0	35	-1.0	-56.32	302.48	2.03	-54.29
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C(CCF)C=C1	REAL250004875386	0	30	-1.0	-55.51	286.15	3.36	-52.15
O=C([N-]S(=O)(=O)CC(F)F)C1CC2=CSC=C2C1	REAL250004875387	0	28	-1.0	-50.98	271.49	2.38	-48.60
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004875388	0	39	-1.0	-52.43	301.78	3.21	-49.22
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004875389	0	39	-1.0	-53.71	310.58	3.46	-50.25
COC1=CN=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004875390	0	26	-1.0	-55.41	257.33	-1.93	-57.34
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875391	0	27	-1.0	-51.26	263.04	1.71	-49.55
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875392	0	31	-1.0	-49.21	276.40	-1.58	-50.79
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875393	0	33	-1.0	-53.14	285.29	2.43	-50.71
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875394	0	28	-1.0	-54.81	251.56	-0.70	-55.51
CC1(C)CC(CC(=O)[N-]S(=O)(=O)CC(F)F)CO1	REAL250004875395	0	34	-1.0	-52.33	294.82	0.91	-51.42
O=C(CC1CCC(=O)NC1=O)[N-]S(=O)(=O)CC(F)F	REAL250004875396	0	30	-1.0	-61.99	275.75	-0.86	-62.85
O=C([N-]S(=O)(=O)CC(F)F)C1CCCCC(=O)C1	REAL250004875397	0	32	-1.0	-51.20	275.36	1.52	-49.68
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875398	0	29	-1.0	-48.37	276.90	-0.29	-48.66
O=C([N-]S(=O)(=O)CC(F)F)C1CCC2(CCC2)O1	REAL250004875399	0	32	-1.0	-58.27	283.27	1.82	-56.45
CC1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004875400	0	36	-1.0	-52.30	292.23	2.99	-49.31
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C2CCC2=C1	REAL250004875401	0	28	-1.0	-58.70	264.21	3.14	-55.56
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@@H]1C(F)F	REAL250004875402	0	24	-1.0	-50.88	236.58	1.08	-49.80
O=C([N-]S(=O)(=O)CC(F)F)C1=NC2=NC=CN2C=C1	REAL250004875403	0	26	-1.0	-60.87	259.07	2.79	-58.08
COC(=O)C1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875404	0	33	-1.0	-53.85	295.86	1.86	-51.99
CC1=NNC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1Cl	REAL250004875405	0	24	-1.0	-49.33	254.64	-0.83	-50.16
N#CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC(=O)C1	REAL250004875406	0	24	-1.0	-44.14	247.89	-0.08	-44.22
CC12CC(C(=O)[N-]S(=O)(=O)CC(F)F)(C1)CCO2	REAL250004875407	0	32	-1.0	-52.60	277.59	0.51	-52.09
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875408	0	30	-1.0	-53.36	275.06	1.45	-51.91
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCCNC1=O	REAL250004875409	0	34	-1.0	-45.83	279.57	-0.78	-46.61
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)CC(F)F	REAL250004875410	0	29	-1.0	-54.84	265.62	1.09	-53.75
O=C([N-]S(=O)(=O)CC(F)F)C1CC(C2CCC2)C1	REAL250004875411	0	34	-1.0	-54.27	294.05	3.33	-50.94
O=C([N-]S(=O)(=O)CC(F)F)C1CCCC2(CCC2)C1	REAL250004875412	0	37	-1.0	-53.89	305.07	3.57	-50.32
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)C=CCCC1	REAL250004875413	0	31	-1.0	-53.66	269.27	2.23	-51.43
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC2=C1COC2	REAL250004875414	0	29	-1.0	-57.14	270.15	1.05	-56.09
CC1CC(C(=O)[N-]S(=O)(=O)CC(F)F)CCS1	REAL250004875415	0	31	-1.0	-50.23	281.51	2.36	-47.87
O=C([N-]S(=O)(=O)CC(F)F)C1(C2CCC2)CC1	REAL250004875416	0	31	-1.0	-55.32	271.69	2.67	-52.65
O=C([N-]S(=O)(=O)CC(F)F)C1(C2=CC=NC=C2)CC1	REAL250004875417	0	30	-1.0	-53.05	275.39	2.42	-50.63
COC12CCC(C(=O)[N-]S(=O)(=O)CC(F)F)(CC1)C2	REAL250004875418	0	35	-1.0	-54.85	298.86	0.99	-53.86
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875419	0	29	-1.0	-50.88	264.55	1.48	-49.40
COC1CC(CCC(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875420	0	34	-1.0	-53.49	302.24	1.18	-52.31
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)CC(F)F)=NO1	REAL250004875421	0	29	-1.0	-56.30	274.17	1.14	-55.16
O=C([N-]S(=O)(=O)CC(F)F)C1(F)CC2(CCC2)C1	REAL250004875422	0	31	-1.0	-51.21	281.00	2.56	-48.65
O=C([N-]S(=O)(=O)CC(F)F)C1=NNC=C1C1CCC1	REAL250004875423	0	31	-1.0	-52.28	282.43	0.72	-51.56
O=C([N-]S(=O)(=O)CC(F)F)C1=C(C2CCC2)C=NN1	REAL250004875423	1	31	-1.0	-52.28	282.43	0.72	-51.56
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)CC(C)O1	REAL250004875424	0	37	-1.0	-53.37	308.47	1.41	-51.96
O=C([N-]S(=O)(=O)CC(F)F)[C@]12COC[C@H]1C2(F)F	REAL250004875425	0	26	-1.0	-51.82	257.28	-0.51	-52.33
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CC(F)F	REAL250004875426	0	23	-1.0	-56.98	234.02	1.24	-55.74
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875427	0	31	-1.0	-48.53	276.16	-1.87	-50.40
CCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CS1	REAL250004875428	0	27	-1.0	-54.59	266.24	2.14	-52.45
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875429	0	33	0.0	-59.80	284.33	1.85	-57.95
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004875430	0	32	-1.0	-55.11	300.61	0.39	-54.72
COC(=O)[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1(C)C	REAL250004875431	0	33	-1.0	-55.16	296.02	1.87	-53.29
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NN1C	REAL250004875432	0	33	-1.0	-62.03	302.69	1.42	-60.61
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004875433	0	33	-1.0	-52.27	300.48	2.05	-50.22
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004875434	0	39	0.0	-55.48	307.92	2.73	-52.75
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NO1	REAL250004875435	0	32	-1.0	-55.36	296.92	1.86	-53.50
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875436	0	30	-1.0	-56.31	284.76	1.95	-54.36
O=C([N-]S(=O)(=O)CC(F)F)C(F)C1CCOCC1	REAL250004875437	0	31	-1.0	-50.07	274.01	0.22	-49.85
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875438	0	29	-1.0	-51.93	262.70	1.18	-50.75
N#CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2CC2C1	REAL250004875439	0	29	-1.0	-48.13	272.16	2.07	-46.06
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875440	0	35	-1.0	-50.27	301.16	1.33	-48.94
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875441	0	31	-1.0	-49.56	277.58	-1.82	-51.38
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004875442	0	29	-1.0	-53.50	266.49	-1.69	-55.19
CC1CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C(C)O1	REAL250004875443	0	34	-1.0	-50.54	289.93	0.79	-49.75
O=C([N-]S(=O)(=O)CC(F)F)C1=COC(Cl)=C1	REAL250004875444	0	21	-1.0	-51.91	236.47	0.30	-51.61
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)SC(F)=C1	REAL250004875445	0	24	-1.0	-48.87	251.16	1.47	-47.40
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)[C@@H]1C(F)F	REAL250004875446	0	30	-1.0	-53.78	269.29	2.21	-51.57
O=C([N-]S(=O)(=O)CC(F)F)C1=CC(C2CC2)=CC=N1	REAL250004875447	0	30	-1.0	-58.91	281.97	1.99	-56.92
COC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)=N1	REAL250004875448	0	29	-1.0	-47.70	275.15	-2.93	-50.63
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875449	0	32	-1.0	-50.68	291.82	1.87	-48.81
O=C([N-]S(=O)(=O)CC(F)F)C1C2C3CC1CC32	REAL250004875450	0	29	-1.0	-55.10	256.62	2.32	-52.78
O=C([N-]S(=O)(=O)CC(F)F)C1CC(N2C=CN=C2)C1	REAL250004875451	0	31	-1.0	-50.98	283.97	2.66	-48.32
O=C([N-]S(=O)(=O)CC(F)F)C1CCCN2C=NN=C12	REAL250004875452	0	30	-1.0	-62.11	273.51	2.50	-59.61
O=C(C=CC1CCC1)[N-]S(=O)(=O)CC(F)F	REAL250004875453	0	28	-1.0	-53.61	261.05	2.11	-51.50
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CN1C	REAL250004875454	0	28	-1.0	-63.61	265.03	1.79	-61.82
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(F)=C1	REAL250004875455	0	30	-1.0	-60.09	284.12	3.28	-56.81
CCOC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CS1	REAL250004875456	0	28	-1.0	-62.33	279.60	1.94	-60.39
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004875457	0	33	0.0	-68.69	301.52	2.04	-66.65
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875458	0	36	0.0	-54.40	297.82	2.36	-52.04
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875458	1	36	0.0	-54.40	297.82	2.36	-52.04
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004875459	0	31	-1.0	-54.45	286.96	3.73	-50.72
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004875460	0	23	-1.0	-53.19	235.80	-2.86	-56.05
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875461	0	39	0.0	-44.53	313.10	3.27	-41.26
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004875461	1	39	0.0	-44.52	313.11	3.27	-41.25
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004875462	0	30	-1.0	-51.85	278.79	3.38	-48.47
CC(=O)[N-]S(=O)(=O)C1=CC=C2CS(=O)(=O)CC2=C1	REAL250004875463	0	28	-1.0	-54.51	269.73	-2.10	-56.61
COC1=NSC(CS(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004875464	0	28	-1.0	-47.75	276.08	-1.22	-48.97
COC1=NSC(CS(=O)(=O)[N-]C(=O)CC(C)C)=C1	REAL250004875465	0	33	-1.0	-45.84	303.78	-0.68	-46.52
COC1=NSC(CS(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004875466	0	31	-1.0	-47.57	292.29	-0.72	-48.29
CCOCC(=O)[N-]S(=O)(=O)CC1=CC(OC)=NS1	REAL250004875467	0	31	-1.0	-49.16	300.14	-1.79	-50.95
COC1=NSC(CS(=O)(=O)[N-]C(=O)C=C(C)C)=C1	REAL250004875468	0	31	-1.0	-48.08	295.05	-0.75	-48.83
COC1=NSC(CS(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004875469	0	31	-1.0	-48.17	297.45	-0.55	-48.72
COC1=NSC(CS(=O)(=O)[N-]C(=O)CSC)=C1	REAL250004875470	0	28	-1.0	-47.53	288.62	-1.58	-49.11
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC(OC)=NS1	REAL250004875471	0	33	-1.0	-46.89	304.23	-0.71	-47.60
COC1=NSC(CS(=O)(=O)[N-]C(C)=O)=C1	REAL250004875472	0	24	-1.0	-45.61	245.27	-2.80	-48.41
COC1=NSC(CS(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004875473	0	33	-1.0	-47.16	305.99	-0.81	-47.97
COC1=NSC(CS(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004875474	0	30	-1.0	-46.38	286.11	-1.35	-47.73
CCCCC(=O)[N-]S(=O)(=O)CC1=CC(OC)=NS1	REAL250004875475	0	33	-1.0	-46.30	308.55	-0.47	-46.77
CCCC(=O)[N-]S(=O)(=O)CC1=CC(OC)=NS1	REAL250004875476	0	30	-1.0	-46.10	287.06	-1.25	-47.35
COC1=NSC(CS(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004875477	0	31	-1.0	-46.70	296.50	-0.48	-47.18
COC1=NSC(CS(=O)(=O)[N-]C(=O)C(C)OC)=C1	REAL250004875478	0	31	-1.0	-49.42	298.50	-2.04	-51.46
COC1=NSC(CS(=O)(=O)[N-]C(=O)C(C)OC)=C1	REAL250004875479	0	31	-1.0	-49.42	298.50	-2.04	-51.46
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC(OC)=NS1	REAL250004875480	0	31	-1.0	-45.92	299.87	-0.68	-46.60
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC(OC)=NS1	REAL250004875481	0	31	-1.0	-48.44	300.23	-0.64	-49.08
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC(OC)=NS1	REAL250004875482	0	31	-1.0	-49.64	295.99	-0.64	-50.28
COC1=NSC(CS(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004875483	0	31	-1.0	-48.32	295.77	-0.54	-48.86
COC1=NSC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004875484	0	31	-1.0	-48.23	297.46	-0.55	-48.78
COC1=NSC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004875485	0	31	-1.0	-48.18	297.46	-0.55	-48.73
CCC(=O)[N-]S(=O)(=O)CC1=CC(OC)=NS1	REAL250004875486	0	27	-1.0	-45.90	265.56	-2.01	-47.91
COC1=NSC(CS(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004875487	0	28	-1.0	-45.69	282.74	-1.17	-46.86
COC1=NSC(CS(=O)(=O)[N-]C(=O)C(C)CF)=C1	REAL250004875488	0	30	-1.0	-41.98	291.90	-1.24	-43.22
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC(OC)=NS1	REAL250004875489	0	30	-1.0	-45.49	293.53	-1.20	-46.69
COC1=NSC(CS(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004875490	0	28	-1.0	-43.37	282.87	-1.13	-44.50
COC1=NSC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004875491	0	31	-1.0	-48.23	297.46	-0.55	-48.78
COC1=NSC(CS(=O)(=O)[N-]C(=O)[C@@H](C)OC)=C1	REAL250004875492	0	31	-1.0	-49.44	298.51	-2.05	-51.49
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1=CC=CO1	REAL250004875493	0	21	-1.0	-48.49	248.71	-1.27	-49.76
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1CC1	REAL250004875494	0	21	-1.0	-45.66	239.16	-0.78	-46.44
CC(C)CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875495	0	26	-1.0	-44.86	267.13	-0.20	-45.06
CCCCCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875496	0	29	-1.0	-44.75	293.40	0.75	-44.00
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1=COC=C1	REAL250004875497	0	21	-1.0	-48.36	249.29	-1.28	-49.64
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1CCC1	REAL250004875498	0	24	-1.0	-45.57	255.63	-0.27	-45.84
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1CCCC1	REAL250004875499	0	27	-1.0	-45.55	273.28	0.32	-45.23
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875500	0	29	-1.0	-43.93	282.09	0.31	-43.62
CCOCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875501	0	24	-1.0	-47.40	263.48	-1.23	-48.63
CC(C)=CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875502	0	24	-1.0	-46.80	258.06	-0.27	-47.07
CC(C)CCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875503	0	29	-1.0	-44.95	289.46	0.49	-44.46
COCCCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875504	0	27	-1.0	-46.58	284.07	-1.74	-48.32
CCOC(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875505	0	27	-1.0	-48.15	283.70	-0.53	-48.68
CC1CC1C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875506	0	24	-1.0	-45.21	255.35	-0.07	-45.28
CCC(CC)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875507	0	29	-1.0	-45.59	283.71	0.96	-44.63
CSCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875508	0	21	-1.0	-45.91	251.96	-1.14	-47.05
CCC(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875509	0	26	-1.0	-45.77	267.57	-0.26	-46.03
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875510	0	26	-1.0	-46.22	269.33	-0.37	-46.59
CC(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875511	0	23	-1.0	-45.16	249.45	-0.90	-46.06
CCCCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875512	0	26	-1.0	-44.86	271.90	-0.03	-44.89
CCCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875513	0	23	-1.0	-44.74	250.40	-0.81	-45.55
O=C(CC1CC1)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875514	0	24	-1.0	-44.57	259.59	-0.02	-44.59
COC(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875515	0	24	-1.0	-47.76	261.84	-1.48	-49.24
COC(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875516	0	24	-1.0	-47.76	261.84	-1.48	-49.24
CC(C)OCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875517	0	27	-1.0	-47.62	283.75	-0.49	-48.11
CCCOCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875518	0	27	-1.0	-47.20	284.98	-0.43	-47.63
CCC(OC)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875519	0	27	-1.0	-48.01	278.51	-0.81	-48.82
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875520	0	29	-1.0	-46.97	283.55	0.12	-46.85
COC(C)CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875521	0	27	-1.0	-47.22	281.71	-0.94	-48.16
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875522	0	27	-1.0	-47.83	279.91	0.62	-47.21
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1=COC=N1	REAL250004875523	0	20	-1.0	-50.11	243.80	-4.76	-54.87
COCC(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875524	0	27	-1.0	-43.21	282.28	-1.80	-45.01
C=CCOCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875525	0	25	-1.0	-47.48	276.38	-0.65	-48.13
C=CCCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875526	0	24	-1.0	-44.43	263.21	-0.25	-44.68
O=C(CCC1CC1)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875527	0	27	-1.0	-44.07	281.76	0.77	-43.30
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875528	0	29	-1.0	-45.36	283.47	0.29	-45.07
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875529	0	27	-1.0	-49.24	275.35	-1.04	-50.28
CCCC(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875530	0	29	-1.0	-45.72	289.07	0.49	-45.23
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1CC=CC1	REAL250004875531	0	25	-1.0	-44.81	264.41	0.23	-44.58
O=C(CC1CCC1)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875532	0	27	-1.0	-44.96	276.55	0.51	-44.45
CCC=CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875533	0	24	-1.0	-46.76	263.58	-0.19	-46.95
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)CC1	REAL250004875534	0	27	-1.0	-47.47	281.43	0.42	-47.05
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1=COCC1	REAL250004875535	0	23	-1.0	-47.17	256.66	-1.71	-48.88
CC(C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1)C1CC1	REAL250004875536	0	27	-1.0	-44.68	279.41	0.58	-44.10
CCOCCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875537	0	27	-1.0	-42.87	284.43	-1.54	-44.41
CC1(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)CCC1	REAL250004875538	0	27	-1.0	-47.49	274.25	0.24	-47.25
C=CCCCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875539	0	27	-1.0	-44.75	284.71	0.53	-44.22
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1=CCCC1	REAL250004875540	0	25	-1.0	-48.21	266.97	0.33	-47.88
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875541	0	25	-1.0	-48.03	268.09	0.45	-47.58
CC=C(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875542	0	24	-1.0	-48.01	259.33	-0.19	-48.20
CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)C1	REAL250004875543	0	27	-1.0	-45.51	275.12	0.32	-45.19
CC1(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)CC1	REAL250004875544	0	24	-1.0	-46.34	258.87	-0.11	-46.45
CSC=CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875545	0	22	-1.0	-45.84	264.56	-0.65	-46.49
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875546	0	27	-1.0	-45.92	275.77	0.44	-45.48
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875547	0	27	-1.0	-45.91	275.77	0.43	-45.48
CC1(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)COC1	REAL250004875548	0	25	-1.0	-42.29	265.82	-2.44	-44.73
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875549	0	24	-1.0	-42.95	267.58	-3.89	-46.84
C#CCCCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875550	0	25	-1.0	-46.47	277.68	0.49	-45.98
CC1(CC(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)CC1	REAL250004875551	0	27	-1.0	-44.58	279.84	0.48	-44.10
CCC(C)CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875552	0	29	-1.0	-44.73	285.35	0.46	-44.27
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875553	0	24	-1.0	-46.09	260.55	-0.10	-46.19
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875554	0	24	-1.0	-46.12	260.81	-0.11	-46.23
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1(F)CCC1	REAL250004875555	0	24	-1.0	-44.31	262.10	-0.25	-44.56
CCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875556	0	20	-1.0	-44.57	228.90	-1.57	-46.14
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875557	0	27	-1.0	-48.51	280.31	0.50	-48.01
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875558	0	27	-1.0	-46.21	282.21	0.66	-45.55
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875559	0	27	-1.0	-46.62	279.91	0.51	-46.11
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875560	0	27	-1.0	-45.91	278.09	0.03	-45.88
CCC1CC1C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875561	0	27	-1.0	-45.88	276.48	0.66	-45.22
N#CCCCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875562	0	24	-1.0	-49.53	271.25	-0.29	-49.82
CC1CC1CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875563	0	27	-1.0	-45.49	281.21	0.64	-44.85
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1CC12CC2	REAL250004875564	0	25	-1.0	-46.87	271.62	0.69	-46.18
CC1(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)CC1F	REAL250004875565	0	24	-1.0	-42.68	265.33	-0.04	-42.72
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1(F)CC1	REAL250004875566	0	21	-1.0	-44.08	246.09	-0.73	-44.81
COC1(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)CC1	REAL250004875567	0	25	-1.0	-45.53	269.76	-1.60	-47.13
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1(CF)CC1	REAL250004875568	0	24	-1.0	-43.14	263.85	-0.03	-43.17
CCCC=CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875569	0	27	-1.0	-46.52	285.07	0.59	-45.93
CC(CF)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875570	0	23	-1.0	-40.73	255.24	-0.79	-41.52
COCC=CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875571	0	25	-1.0	-47.73	275.84	-1.91	-49.64
O=C(COC1CC1)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875572	0	25	-1.0	-47.29	273.85	-0.43	-47.72
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1CCC1F	REAL250004875573	0	24	-1.0	-44.25	262.01	-0.19	-44.44
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)[C@@H]1C[C@H]1CF	REAL250004875574	0	24	-1.0	-48.02	267.20	0.03	-47.99
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875575	0	22	-1.0	-40.93	260.43	-0.36	-41.29
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875576	0	22	-1.0	-52.78	256.40	-0.48	-53.26
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875577	0	27	-1.0	-44.42	284.56	0.41	-44.01
CC(C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1)=C1CC1	REAL250004875578	0	25	-1.0	-47.99	273.81	0.77	-47.22
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1CC(F)C1	REAL250004875579	0	24	-1.0	-45.94	262.03	-0.17	-46.11
CCC(F)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875580	0	23	-1.0	-43.54	256.87	-0.77	-44.31
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875581	0	24	-1.0	-45.66	266.58	-4.74	-50.40
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1CC1F	REAL250004875582	0	21	-1.0	-41.53	245.97	-0.68	-42.21
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875583	0	25	-1.0	-46.54	274.21	0.62	-45.92
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875584	0	24	-1.0	-46.09	260.55	-0.10	-46.19
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875585	0	24	-1.0	-46.66	261.85	-1.46	-48.12
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)[C@H]1C	REAL250004875586	0	27	-1.0	-47.16	280.31	0.54	-46.62
C#CCOCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875587	0	23	-1.0	-49.56	269.26	-0.69	-50.25
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004875588	0	23	-1.0	-47.68	262.03	0.39	-47.29
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)[C@H]1CC(=O)N1	REAL250004875589	0	22	-1.0	-43.74	253.37	-5.20	-48.94
CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C(C)(C)C)C=C1C	REAL250004875590	0	39	-1.0	-47.64	310.57	4.03	-43.61
CCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C(C)(C)C)C=C1C	REAL250004875591	0	42	-1.0	-47.86	330.88	4.85	-43.01
CC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL250004875592	0	35	-1.0	-47.14	299.24	2.25	-44.89
CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CCCC2)C=C1	REAL250004875593	0	38	-1.0	-47.30	319.55	3.07	-44.23
CCC1=NC(S(=O)(=O)[N-]C(=O)C2CC2)=CN1CC1CC1	REAL250004875594	0	38	-1.0	-59.61	334.29	3.61	-56.00
CCC1=NC(S(=O)(=O)[N-]C(C)=O)=CN1CC1CC1	REAL250004875595	0	34	-1.0	-57.90	298.70	1.84	-56.06
CCC1=NC(S(=O)(=O)[N-]C(=O)C(C)C)=CN1CC1CC1	REAL250004875596	0	40	-1.0	-58.92	339.57	3.32	-55.60
CCCC(=O)[N-]S(=O)(=O)C1=CN(CC2CC2)C(CC)=N1	REAL250004875597	0	40	-1.0	-58.51	340.52	3.42	-55.09
CCC(=O)[N-]S(=O)(=O)C1=CN(CC2CC2)C(CC)=N1	REAL250004875598	0	37	-1.0	-58.20	319.02	2.65	-55.55
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004875599	0	39	-1.0	-49.52	324.42	-1.05	-50.57
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004875600	0	34	-1.0	-50.13	303.80	-0.55	-50.68
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004875601	0	32	-1.0	-52.40	291.11	-0.93	-53.33
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC1	REAL250004875602	0	32	-1.0	-49.68	281.71	-0.40	-50.08
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004875603	0	35	-1.0	-53.43	308.70	1.17	-52.26
COCC(COC)S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004875604	0	37	-1.0	-47.81	309.42	0.15	-47.66
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004875605	0	41	-1.0	-49.78	333.37	1.36	-48.42
CCCCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875606	0	40	-1.0	-48.10	335.70	1.14	-46.96
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004875607	0	32	-1.0	-52.29	299.99	0.08	-52.21
COCC(COC)S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004875608	0	35	-1.0	-51.64	309.43	-0.17	-51.81
COCC(COC)S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004875609	0	39	-1.0	-50.24	326.55	1.32	-48.92
COCC(COC)S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004875610	0	32	-1.0	-53.32	291.43	-0.94	-54.26
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004875611	0	35	-1.0	-49.98	297.38	0.09	-49.89
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004875612	0	38	-1.0	-49.71	314.11	0.64	-49.07
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004875613	0	32	-1.0	-51.41	299.87	0.10	-51.31
COCC(COC)S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004875614	0	40	-1.0	-46.56	324.25	0.57	-45.99
CCOCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875615	0	35	-1.0	-50.99	305.63	-1.01	-52.00
COCC(COC)S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004875616	0	35	-1.0	-50.30	300.74	0.03	-50.27
COCC(COC)S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004875617	0	40	-1.0	-48.36	331.76	0.88	-47.48
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004875618	0	35	-1.0	-51.91	313.23	-1.10	-53.01
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004875619	0	39	-1.0	-49.20	325.07	1.20	-48.00
COCC(COC)S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004875620	0	33	-1.0	-51.53	315.08	-0.12	-51.65
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004875621	0	36	-1.0	-54.02	312.25	1.03	-52.99
COCC(COC)S(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004875622	0	36	-1.0	-44.71	320.69	-4.09	-48.80
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)SC	REAL250004875623	0	35	-1.0	-50.45	312.71	-0.18	-50.63
CCSCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875624	0	38	-1.0	-46.18	337.26	0.89	-45.29
COCC(COC)S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004875625	0	37	-1.0	-50.09	316.17	-1.96	-52.05
COCCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875626	0	38	-1.0	-49.96	326.22	-1.39	-51.35
CCOC(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875627	0	38	-1.0	-51.64	325.99	-0.25	-51.89
CCOCCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875628	0	41	-1.0	-49.98	348.08	-0.42	-50.40
COCC(COC)S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004875629	0	41	-1.0	-46.61	346.86	-0.45	-47.06
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004875630	0	36	-1.0	-57.99	314.03	-0.38	-58.37
COCC(COC)S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004875631	0	39	-1.0	-51.42	337.30	0.57	-50.85
COCC(COC)S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004875632	0	41	-1.0	-49.06	334.39	1.41	-47.65
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004875633	0	35	-1.0	-50.31	303.09	0.27	-50.04
CCC(CC)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875634	0	40	-1.0	-48.23	325.58	1.34	-46.89
CCCCCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875635	0	43	-1.0	-48.04	357.05	1.88	-46.16
COCC(COC)S(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004875636	0	38	-1.0	-55.67	332.00	-2.87	-58.54
COCC(COC)S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004875637	0	39	-1.0	-54.28	327.29	-0.17	-54.45
CCOC1CC1C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875638	0	39	-1.0	-48.05	337.15	-0.54	-48.59
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004875639	0	38	-1.0	-46.96	330.41	-2.67	-49.63
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004875640	0	35	-1.0	-53.14	313.16	-0.07	-53.21
C=CCSCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875641	0	36	-1.0	-49.40	328.53	0.71	-48.69
COCC(COC)S(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004875642	0	35	-1.0	-52.73	309.13	-0.25	-52.98
COCC(COC)S(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004875643	0	38	-1.0	-56.87	328.78	-1.12	-57.99
COCC(COC)S(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004875644	0	38	-1.0	-49.84	333.86	0.72	-49.12
COCC(COC)S(=O)(=O)[N-]C(=O)CSC	REAL250004875645	0	32	-1.0	-49.28	294.12	-0.80	-50.08
CCC(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875646	0	37	-1.0	-48.91	309.74	0.06	-48.85
COCC(COC)S(=O)(=O)[N-]C(=O)CCSC	REAL250004875647	0	35	-1.0	-46.10	315.93	0.05	-46.05
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004875648	0	37	-1.0	-49.20	311.62	0.03	-49.17
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)C	REAL250004875649	0	34	-1.0	-48.33	291.74	-0.53	-48.86
CCCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875650	0	37	-1.0	-48.25	314.20	0.36	-47.89
CCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875651	0	34	-1.0	-48.06	292.56	-0.46	-48.52
COCC(COC)S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004875652	0	35	-1.0	-48.65	301.99	0.31	-48.34
CCCSCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875653	0	38	-1.0	-49.22	337.09	0.89	-48.33
COCC(COC)S(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004875654	0	39	-1.0	-50.24	328.65	1.47	-48.77
COCC(COC)S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004875655	0	39	-1.0	-52.02	326.49	1.35	-50.67
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004875656	0	35	-1.0	-51.26	304.00	-1.26	-52.52
CCOC(CC)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875657	0	41	-1.0	-50.75	347.02	0.60	-50.15
CCCC(C)=CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875658	0	41	-1.0	-49.72	343.73	1.58	-48.14
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004875659	0	35	-1.0	-51.26	304.00	-1.26	-52.52
COCC(COC)S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004875660	0	41	-1.0	-47.96	339.08	1.60	-46.36
COCC(COC)S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004875661	0	38	-1.0	-51.23	326.04	-0.23	-51.46
C=CCCOCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875662	0	39	-1.0	-50.53	340.08	0.41	-50.12
COCC(COC)S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004875663	0	36	-1.0	-45.36	311.73	-3.62	-48.98
CCCOCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875664	0	38	-1.0	-50.80	327.28	-0.16	-50.96
COCCCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875665	0	41	-1.0	-47.66	347.72	-0.61	-48.27
CCC(OC)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875666	0	38	-1.0	-50.16	325.15	-0.42	-50.58
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004875667	0	35	-1.0	-48.15	306.14	-0.72	-48.87
CCC(C)(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875668	0	40	-1.0	-50.07	325.71	0.47	-49.60
COCC(COC)S(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004875669	0	38	-1.0	-50.14	324.00	-0.63	-50.77
CCCC(C)CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875670	0	43	-1.0	-47.74	349.16	1.57	-46.17
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004875671	0	39	-1.0	-47.48	324.37	-1.04	-48.52
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004875672	0	31	-1.0	-54.73	294.40	-2.02	-56.75
CCC=C(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875673	0	38	-1.0	-51.60	322.04	0.96	-50.64
COCC(COC)S(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004875674	0	34	-1.0	-53.23	304.07	-3.58	-56.81
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004875675	0	41	-1.0	-50.80	333.45	1.16	-49.64
COCC(COC)S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004875676	0	31	-1.0	-53.19	285.94	-4.41	-57.60
COCC(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875677	0	38	-1.0	-46.57	324.43	-1.48	-48.05
C=CCOCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875678	0	36	-1.0	-51.15	318.67	-0.38	-51.53
CCCCOCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875679	0	41	-1.0	-50.77	348.63	0.57	-50.20
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004875680	0	38	-1.0	-46.50	334.33	0.60	-45.90
C=CCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875681	0	35	-1.0	-47.87	305.51	0.14	-47.73
COCC(COC)S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004875682	0	38	-1.0	-48.30	324.31	1.15	-47.15
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004875683	0	40	-1.0	-48.23	325.76	0.63	-47.60
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004875684	0	43	-1.0	-47.26	337.65	0.95	-46.31
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004875685	0	38	-1.0	-52.67	317.50	-0.82	-53.49
CCCC(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875686	0	40	-1.0	-49.22	331.22	0.82	-48.40
COCC(COC)S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004875687	0	43	-1.0	-48.61	347.92	1.27	-47.34
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004875688	0	36	-1.0	-49.12	306.59	0.55	-48.57
COCC(COC)S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004875689	0	39	-1.0	-48.39	325.41	-1.15	-49.54
COCC(COC)S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004875690	0	38	-1.0	-49.02	318.96	0.84	-48.18
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875691	0	43	-1.0	-46.65	338.61	1.10	-45.55
CCC=CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875692	0	35	-1.0	-50.52	305.73	0.15	-50.37
CCC1(C(=O)[N-]S(=O)(=O)C(COC)COC)CC1	REAL250004875693	0	38	-1.0	-51.41	324.12	0.76	-50.65
COCC(COC)S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004875694	0	41	-1.0	-48.51	340.92	1.66	-46.85
COCC(COC)S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004875695	0	34	-1.0	-50.63	298.95	-1.32	-51.95
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004875696	0	38	-1.0	-48.51	321.55	0.88	-47.63
CCC1(C(=O)[N-]S(=O)(=O)C(COC)COC)CCC1	REAL250004875697	0	41	-1.0	-51.57	334.80	1.07	-50.50
CCOCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875698	0	38	-1.0	-46.29	326.73	-1.15	-47.44
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004875699	0	38	-1.0	-50.67	316.55	0.62	-50.05
C=CCCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875700	0	38	-1.0	-48.21	327.01	0.92	-47.29
CCCC1(C(=O)[N-]S(=O)(=O)C(COC)COC)CC1	REAL250004875701	0	41	-1.0	-51.39	343.99	1.74	-49.65
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004875702	0	36	-1.0	-52.20	309.24	0.72	-51.48
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004875703	0	36	-1.0	-57.75	317.86	0.70	-57.05
COCC(COC)S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004875704	0	36	-1.0	-51.97	310.37	0.79	-51.18
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004875705	0	39	-1.0	-51.66	325.77	-1.07	-52.73
CCC1(C(=O)[N-]S(=O)(=O)C(COC)COC)COC1	REAL250004875706	0	39	-1.0	-50.26	326.41	-1.28	-51.54
COCC(C)CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875707	0	41	-1.0	-48.98	342.22	-0.78	-49.76
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875708	0	41	-1.0	-49.82	335.24	1.36	-48.46
CC=C(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875709	0	35	-1.0	-51.60	301.49	0.15	-51.45
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004875710	0	39	-1.0	-50.90	329.03	1.53	-49.37
CCC(CC)CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875711	0	43	-1.0	-49.02	341.87	1.29	-47.73
CCC(=CC(=O)[N-]S(=O)(=O)C(COC)COC)CC	REAL250004875712	0	41	-1.0	-49.51	340.74	1.50	-48.01
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004875713	0	41	-1.0	-51.85	337.05	1.17	-50.68
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004875714	0	36	-1.0	-45.02	315.98	0.40	-44.62
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004875715	0	38	-1.0	-49.91	318.78	0.71	-49.20
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004875716	0	35	-1.0	-50.27	301.41	0.28	-49.99
COCC(COC)S(=O)(=O)[N-]C(=O)C=CSC	REAL250004875717	0	33	-1.0	-49.49	306.71	-0.32	-49.81
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004875718	0	38	-1.0	-49.58	318.17	0.71	-48.87
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004875719	0	41	-1.0	-47.20	343.08	-0.82	-48.02
COCC(COC)S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004875720	0	35	-1.0	-50.55	311.81	-0.11	-50.66
COCC(COC)S(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004875721	0	38	-1.0	-50.29	331.75	0.60	-49.69
CCC(SC)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875722	0	38	-1.0	-47.13	333.32	0.59	-46.54
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004875723	0	39	-1.0	-52.83	325.30	0.04	-52.79
COCC(COC)S(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004875724	0	39	-1.0	-52.32	327.33	1.36	-50.96
CCC(C)OCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875725	0	41	-1.0	-51.63	346.67	0.53	-51.10
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004875726	0	38	-1.0	-49.61	318.17	0.71	-48.90
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004875727	0	36	-1.0	-51.53	308.02	-2.12	-53.65
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004875728	0	41	-1.0	-50.15	330.19	1.12	-49.03
COCC(COC)S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004875729	0	41	-1.0	-51.83	339.93	0.12	-51.71
C#CCCCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875730	0	39	-1.0	-48.22	341.48	1.66	-46.56
COCC(COC)S(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004875731	0	39	-1.0	-53.20	332.13	-0.02	-53.22
COCC(COC)S(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004875732	0	34	-1.0	-49.60	303.78	-3.65	-53.25
C#CCOCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875733	0	37	-1.0	-47.12	332.51	-0.60	-47.72
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004875734	0	41	-1.0	-49.89	335.89	1.33	-48.56
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004875735	0	33	-1.0	-45.44	298.59	-0.82	-46.26
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875736	0	43	-1.0	-50.86	341.64	0.93	-49.93
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004875737	0	37	-1.0	-51.07	315.89	-1.00	-52.07
CC#CCCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875738	0	39	-1.0	-50.79	341.66	1.79	-49.00
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004875739	0	39	-1.0	-47.05	324.77	-1.41	-48.46
COCC(COC)S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004875740	0	39	-1.0	-49.73	324.71	1.21	-48.52
COCC(COC)S(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004875741	0	39	-1.0	-49.23	325.67	-1.00	-50.23
COCC(COC)S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004875742	0	35	-1.0	-46.18	309.43	-3.54	-49.72
COCC(COC)S(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004875743	0	41	-1.0	-49.57	345.77	-0.62	-50.19
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875744	0	43	-1.0	-48.79	343.81	1.22	-47.57
C#CCCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875745	0	36	-1.0	-49.82	319.83	0.84	-48.98
COCC(COC)S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004875746	0	38	-1.0	-48.27	322.12	0.82	-47.45
CCC(C)CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875747	0	40	-1.0	-47.96	327.51	0.77	-47.19
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004875748	0	35	-1.0	-50.27	303.09	0.27	-50.00
COCC(COC)S(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004875749	0	35	-1.0	-53.49	313.47	-0.06	-53.55
COCC(COC)S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004875750	0	35	-1.0	-56.09	310.15	-1.79	-57.88
COCC(COC)S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004875751	0	39	-1.0	-46.41	326.56	-1.07	-47.48
COCC(COC)S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004875752	0	37	-1.0	-48.41	317.73	0.13	-48.28
COCC(COC)S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004875753	0	35	-1.0	-49.77	311.94	-0.24	-50.01
COCC(COC)S(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004875754	0	41	-1.0	-50.79	343.15	0.14	-50.65
COCC(COC)S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004875755	0	38	-1.0	-48.62	320.39	0.70	-47.92
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004875756	0	35	-1.0	-50.27	302.95	0.23	-50.04
COCC(COC)S(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004875757	0	39	-1.0	-57.24	337.27	0.28	-56.96
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004875758	0	33	-1.0	-49.76	299.53	-0.93	-50.69
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004875759	0	38	-1.0	-51.56	321.24	0.78	-50.78
COCC(COC)S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004875760	0	35	-1.0	-48.00	304.21	0.09	-47.91
CCCCC(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875761	0	43	-1.0	-48.99	352.85	1.65	-47.34
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004875762	0	34	-1.0	-44.60	302.64	-2.07	-46.67
COCC(COC)S(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004875763	0	41	-1.0	-51.20	333.24	-0.11	-51.31
COCC(COC)S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004875764	0	31	-1.0	-50.93	295.13	-1.88	-52.81
COCC(COC)S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004875765	0	38	-1.0	-40.38	323.69	0.22	-40.16
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875766	0	41	-1.0	-48.30	334.50	-0.95	-49.25
COCC(COC)S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004875767	0	34	-1.0	-47.39	305.21	-0.19	-47.58
CC=C(CC)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875768	0	38	-1.0	-51.86	322.45	0.84	-51.02
COCC(COC)S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004875769	0	37	-1.0	-51.15	318.19	-1.80	-52.95
COCC(COC)S(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004875770	0	39	-1.0	-52.16	331.30	0.32	-51.84
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004875771	0	39	-1.0	-48.62	325.90	-1.08	-49.70
COCC(COC)S(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004875772	0	36	-1.0	-48.56	326.21	0.63	-47.93
CCC(C)CCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875773	0	43	-1.0	-48.31	349.99	1.53	-46.78
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004875774	0	41	-1.0	-49.81	332.87	1.04	-48.77
COCC(COC)S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004875775	0	32	-1.0	-48.74	295.51	-1.57	-50.31
COCC(COC)S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004875776	0	34	-1.0	-51.07	307.57	-2.74	-53.81
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875777	0	38	-1.0	-50.50	324.36	0.99	-49.51
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004875778	0	32	-1.0	-47.64	294.71	-0.25	-47.89
COCC(COC)S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004875779	0	43	-1.0	-48.34	353.25	1.65	-46.69
COCC(COC)S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004875780	0	31	-1.0	-53.03	293.67	-1.48	-54.51
C#CCOC(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875781	0	37	-1.0	-53.63	331.77	0.29	-53.34
CCC(C)=CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875782	0	38	-1.0	-49.86	322.23	0.80	-49.06
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875783	0	38	-1.0	-48.94	320.37	0.43	-48.51
COCC(COC)S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004875784	0	36	-1.0	-49.60	326.17	0.91	-48.69
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004875785	0	39	-1.0	-50.77	335.39	1.86	-48.91
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875786	0	41	-1.0	-49.73	340.65	1.07	-48.66
CCC1CC1C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875787	0	38	-1.0	-49.58	319.03	0.99	-48.59
COCC(COC)S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004875788	0	35	-1.0	-52.08	313.40	0.06	-52.02
COCC(COC)S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004875789	0	36	-1.0	-56.56	319.02	0.36	-56.20
CCCC(OC)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875790	0	41	-1.0	-50.27	346.65	0.35	-49.92
COCC(COC)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004875791	0	35	-1.0	-59.27	312.68	-1.12	-60.39
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875792	0	41	-1.0	-50.28	345.85	1.77	-48.51
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004875793	0	31	-1.0	-49.85	294.84	-1.76	-51.61
COCC(COC)S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004875794	0	41	-1.0	-48.36	345.66	1.88	-46.48
COCC(COC)S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004875795	0	38	-1.0	-48.90	323.51	1.03	-47.87
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004875796	0	34	-1.0	-53.42	308.19	-2.60	-56.02
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004875797	0	35	-1.0	-52.26	306.43	0.64	-51.62
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875798	0	39	-1.0	-48.33	335.08	1.11	-47.22
COCC(COC)S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004875799	0	36	-1.0	-48.31	311.19	-1.92	-50.23
COCC(COC)S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004875800	0	38	-1.0	-49.31	329.08	1.09	-48.22
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004875801	0	41	-1.0	-50.47	335.02	1.22	-49.25
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004875802	0	41	-1.0	-49.32	338.05	1.44	-47.88
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004875803	0	34	-1.0	-44.33	310.67	-0.04	-44.37
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004875804	0	36	-1.0	-50.70	314.16	1.08	-49.62
COCC(COC)S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004875805	0	36	-1.0	-49.76	316.54	0.83	-48.93
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004875806	0	35	-1.0	-54.40	305.96	0.33	-54.07
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875807	0	41	-1.0	-48.28	336.45	0.93	-47.35
COCC(COC)S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004875808	0	32	-1.0	-47.54	288.37	-0.35	-47.89
COCC(COC)S(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004875809	0	36	-1.0	-48.27	311.42	-1.21	-49.48
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004875810	0	37	-1.0	-47.92	317.83	-0.27	-48.19
COCC(COC)S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004875811	0	38	-1.0	-52.08	321.01	1.00	-51.08
COCC(COC)S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004875812	0	38	-1.0	-48.88	334.91	0.84	-48.04
COCC(COC)S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004875813	0	35	-1.0	-52.55	305.45	0.63	-51.92
COCC(COC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004875814	0	37	-1.0	-51.57	317.84	-1.23	-52.80
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875815	0	43	-1.0	-50.37	347.20	1.23	-49.14
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004875816	0	39	-1.0	-49.28	323.68	1.37	-47.91
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004875817	0	41	-1.0	-50.97	334.50	0.99	-49.98
CCCC=CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875818	0	38	-1.0	-50.31	327.23	0.92	-49.39
COCC(COC)S(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004875819	0	35	-1.0	-53.09	310.42	-0.24	-53.33
COCC(COC)S(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004875820	0	39	-1.0	-49.56	334.50	-1.81	-51.37
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004875821	0	39	-1.0	-49.09	331.29	-0.91	-50.00
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004875822	0	34	-1.0	-43.70	297.72	-0.41	-44.11
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004875823	0	34	-1.0	-48.15	303.48	-4.63	-52.78
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004875824	0	37	-1.0	-49.55	317.24	-1.04	-50.59
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004875825	0	39	-1.0	-49.82	325.48	1.39	-48.43
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004875826	0	39	-1.0	-50.30	329.85	1.47	-48.83
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004875827	0	34	-1.0	-47.04	305.17	-0.91	-47.95
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004875828	0	35	-1.0	-52.82	309.63	-0.02	-52.84
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875829	0	41	-1.0	-53.06	339.51	0.16	-52.90
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004875830	0	33	-1.0	-53.59	299.70	-1.78	-55.37
COCC=CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875831	0	36	-1.0	-51.58	317.99	-1.57	-53.15
COCC(COC)S(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004875832	0	34	-1.0	-54.38	304.55	-1.00	-55.38
COCC(COC)S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004875833	0	33	-1.0	-52.51	302.36	-3.25	-55.76
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004875834	0	35	-1.0	-52.74	313.14	-0.20	-52.94
COCC(COC)S(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004875835	0	35	-1.0	-50.59	307.81	-0.91	-51.50
CCCC(CC)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875836	0	43	-1.0	-48.97	348.66	1.53	-47.44
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875837	0	41	-1.0	-46.13	333.05	1.01	-45.12
COCC(COC)S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004875838	0	36	-1.0	-51.90	316.00	-0.22	-52.12
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004875839	0	39	-1.0	-53.07	328.00	-0.10	-53.17
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004875840	0	39	-1.0	-50.20	325.88	1.75	-48.45
C#CCSCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875841	0	34	-1.0	-50.71	321.36	0.62	-50.09
COCC(COC)S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004875842	0	33	-1.0	-59.13	300.30	-1.49	-60.62
COCC(COC)S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004875843	0	34	-1.0	-47.72	306.04	-0.84	-48.56
COCC(COC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004875844	0	39	-1.0	-52.32	327.16	1.40	-50.92
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004875845	0	39	-1.0	-50.20	326.45	1.08	-49.12
C=CC(CC)CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875846	0	41	-1.0	-47.19	342.60	1.33	-45.86
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004875847	0	32	-1.0	-46.39	297.68	-0.77	-47.16
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004875848	0	39	-1.0	-49.50	326.21	1.06	-48.44
CNC(=O)CCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875849	0	38	-1.0	-49.25	330.67	-2.91	-52.16
COCC(COC)S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004875850	0	41	-1.0	-48.56	340.52	1.46	-47.10
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004875851	0	35	-1.0	-53.51	302.23	0.14	-53.37
COCC(COC)S(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004875852	0	39	-1.0	-52.49	331.85	0.31	-52.18
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004875853	0	35	-1.0	-50.72	309.69	0.41	-50.31
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004875854	0	37	-1.0	-44.19	316.48	0.06	-44.13
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004875855	0	37	-1.0	-52.30	317.12	-0.08	-52.38
COCC(COC)S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004875856	0	38	-1.0	-51.27	325.63	0.97	-50.30
C=C(C)CCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875857	0	41	-1.0	-48.36	348.48	1.54	-46.82
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004875858	0	33	-1.0	-44.69	302.70	0.03	-44.66
COCC(COC)S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004875859	0	36	-1.0	-50.37	321.79	-0.01	-50.38
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004875860	0	33	-1.0	-57.16	298.70	-0.14	-57.30
C=C(C)CCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875861	0	38	-1.0	-48.00	326.97	0.76	-47.24
CCC(C(=O)[N-]S(=O)(=O)C(COC)COC)C(C)C	REAL250004875862	0	43	-1.0	-47.47	341.48	1.89	-45.58
COCC(COC)S(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004875863	0	41	-1.0	-50.14	338.88	1.30	-48.84
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004875864	0	36	-1.0	-52.04	315.95	1.12	-50.92
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004875865	0	35	-1.0	-45.89	303.86	0.14	-45.75
CCC(F)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875866	0	34	-1.0	-47.33	299.15	-0.36	-47.69
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004875867	0	41	-1.0	-50.44	333.13	0.96	-49.48
COCC(COC)S(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004875868	0	37	-1.0	-50.06	315.85	-0.54	-50.60
COCC(COC)S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004875869	0	35	-1.0	-48.91	308.73	-4.40	-53.31
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004875870	0	32	-1.0	-45.00	288.50	-0.30	-45.30
COCC(COC)S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004875871	0	33	-1.0	-49.89	301.38	-2.06	-51.95
COCC(COC)S(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004875872	0	41	-1.0	-48.32	343.53	1.48	-46.84
COCC(COC)S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004875873	0	36	-1.0	-50.86	316.62	0.96	-49.90
COCC(COC)S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004875874	0	38	-1.0	-47.60	331.07	1.19	-46.41
COCC(COC)S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004875875	0	34	-1.0	-48.13	303.45	-4.63	-52.76
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004875876	0	34	-1.0	-48.06	303.61	-4.59	-52.65
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004875877	0	39	-1.0	-51.95	332.41	1.68	-50.27
COCC(COC)S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004875878	0	39	-1.0	-46.41	336.95	-0.40	-46.81
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004875879	0	38	-1.0	-55.89	321.25	0.65	-55.24
CCSC(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875880	0	38	-1.0	-50.72	334.17	0.72	-50.00
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004875881	0	35	-1.0	-50.27	303.09	0.27	-50.00
COCC(COC)S(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004875882	0	40	-1.0	-47.31	335.97	0.83	-46.48
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875883	0	35	-1.0	-46.38	322.39	0.63	-45.75
CCC(CC(=O)[N-]S(=O)(=O)C(COC)COC)OC	REAL250004875884	0	41	-1.0	-49.60	339.89	0.01	-49.59
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004875885	0	41	-1.0	-50.76	343.42	1.55	-49.21
COCC(COC)S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004875886	0	37	-1.0	-52.01	315.19	-1.28	-53.29
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004875887	0	39	-1.0	-49.21	325.07	1.21	-48.00
COCC(COC)S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004875888	0	37	-1.0	-49.11	321.70	-0.08	-49.19
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004875889	0	38	-1.0	-42.08	328.63	0.22	-41.86
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004875890	0	38	-1.0	-49.99	324.05	0.70	-49.29
CCSCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875891	0	35	-1.0	-49.60	315.72	0.14	-49.46
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004875892	0	39	-1.0	-53.43	328.58	0.07	-53.36
COCC(COC)S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004875893	0	39	-1.0	-49.89	324.65	1.46	-48.43
CCC=CC=CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875894	0	39	-1.0	-50.78	340.91	1.58	-49.20
COCC(COC)S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004875895	0	39	-1.0	-49.16	327.23	1.33	-47.83
COCC(COC)S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004875896	0	40	-1.0	-49.29	342.14	1.24	-48.05
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004875897	0	35	-1.0	-50.07	310.07	-1.66	-51.73
COCC(COC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004875898	0	36	-1.0	-53.31	316.77	0.91	-52.40
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004875899	0	37	-1.0	-50.62	315.88	-0.99	-51.61
C=CC1(C(=O)[N-]S(=O)(=O)C(COC)COC)CCC1	REAL250004875900	0	39	-1.0	-51.38	326.23	1.41	-49.97
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004875901	0	39	-1.0	-51.75	329.68	1.38	-50.37
COCC(COC)S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004875902	0	33	-1.0	-49.85	299.80	-0.87	-50.72
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004875903	0	35	-1.0	-51.20	304.13	-1.21	-52.41
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004875904	0	39	-1.0	-50.94	320.47	1.21	-49.73
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004875905	0	32	-1.0	-47.62	294.71	-0.25	-47.87
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004875906	0	32	-1.0	-48.47	293.21	-0.21	-48.68
COCC(COC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004875907	0	39	-1.0	-52.39	331.00	1.41	-50.98
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004875908	0	35	-1.0	-55.13	309.56	0.03	-55.10
COCC(COC)S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004875909	0	38	-1.0	-47.91	323.63	0.88	-47.03
COCC(COC)S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004875910	0	37	-1.0	-48.03	315.40	-1.38	-49.41
COCC(COC)S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004875911	0	38	-1.0	-51.22	322.57	0.93	-50.29
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004875912	0	39	-1.0	-49.09	321.83	-1.25	-50.34
COCC(COC)S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004875913	0	40	-1.0	-48.04	336.59	0.86	-47.18
COCC(COC)S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004875914	0	34	-1.0	-53.79	306.03	0.63	-53.16
C#CCOCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875915	0	34	-1.0	-52.99	311.54	-0.42	-53.41
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250004875916	0	34	-1.0	-51.39	304.44	0.68	-50.71
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004875917	0	33	-1.0	-48.27	295.64	-4.82	-53.09
COCC(COC)S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004875918	0	39	-1.0	-50.79	333.06	1.49	-49.30
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004875919	0	34	-1.0	-50.00	307.95	-3.44	-53.44
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004875920	0	29	-1.0	-54.37	279.62	1.01	-53.36
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004875921	0	29	-1.0	-51.37	270.09	1.50	-49.87
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004875922	0	34	-1.0	-49.38	297.79	2.09	-47.29
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004875923	0	29	-1.0	-54.47	279.94	1.01	-53.46
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004875924	0	32	-1.0	-51.15	286.32	1.99	-49.16
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250004875925	0	32	-1.0	-52.23	294.14	1.08	-51.15
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004875926	0	32	-1.0	-51.87	289.00	2.02	-49.85
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004875927	0	32	-1.0	-51.83	291.47	2.17	-49.66
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)CSC	REAL250004875928	0	29	-1.0	-50.72	282.63	1.15	-49.57
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250004875929	0	34	-1.0	-50.34	298.24	2.03	-48.31
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004875930	0	34	-1.0	-50.56	300.00	1.91	-48.65
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004875931	0	31	-1.0	-49.78	280.11	1.38	-48.40
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250004875932	0	34	-1.0	-49.76	302.56	2.26	-47.50
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250004875933	0	31	-1.0	-49.54	281.07	1.48	-48.06
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004875934	0	32	-1.0	-50.10	290.50	2.26	-47.84
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004875935	0	32	-1.0	-52.34	292.51	0.81	-51.53
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004875936	0	32	-1.0	-52.34	292.51	0.81	-51.53
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250004875937	0	32	-1.0	-49.39	293.88	2.05	-47.34
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004875938	0	33	-1.0	-50.49	295.10	2.51	-47.98
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250004875939	0	32	-1.0	-52.14	294.24	2.09	-50.05
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004875940	0	33	-1.0	-53.79	297.60	2.61	-51.18
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004875941	0	33	-1.0	-53.66	298.74	2.72	-50.94
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250004875942	0	32	-1.0	-53.09	290.00	2.08	-51.01
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004875943	0	32	-1.0	-51.71	289.78	2.17	-49.54
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250004875944	0	33	-1.0	-51.20	308.35	2.78	-48.42
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004875945	0	32	-1.0	-51.78	291.46	2.17	-49.61
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004875946	0	32	-1.0	-51.81	291.43	2.19	-49.62
CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250004875947	0	28	-1.0	-49.32	259.57	0.73	-48.59
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004875948	0	33	-1.0	-52.29	302.53	2.97	-49.32
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004875949	0	29	-1.0	-49.63	276.75	1.55	-48.08
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004875950	0	31	-1.0	-45.03	285.91	1.49	-43.54
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004875951	0	30	-1.0	-46.11	291.09	1.92	-44.19
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004875952	0	30	-1.0	-58.36	287.05	1.81	-56.55
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004875953	0	33	-1.0	-53.57	304.46	3.04	-50.53
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250004875954	0	31	-1.0	-48.57	287.53	1.54	-47.03
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004875955	0	29	-1.0	-55.43	276.30	1.56	-53.87
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004875956	0	33	-1.0	-52.44	305.13	2.90	-49.54
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004875957	0	32	-1.0	-51.78	291.46	2.17	-49.61
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004875958	0	32	-1.0	-52.32	292.51	0.81	-51.51
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250004875959	0	31	-1.0	-52.94	292.97	2.66	-50.28
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]C(=O)C2CC2)O1	REAL250004875960	0	31	-1.0	-46.80	292.85	1.02	-45.78
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]C(C)=O)O1	REAL250004875961	0	27	-1.0	-44.68	262.03	-0.58	-45.26
COC(=O)C1=C(C)C=C(S(=O)(=O)[N-]C(=O)C(C)C)O1	REAL250004875962	0	33	-1.0	-45.51	302.89	0.90	-44.61
CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C(=O)OC)O1	REAL250004875963	0	33	-1.0	-45.20	303.84	1.00	-44.20
CCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C(=O)OC)O1	REAL250004875964	0	30	-1.0	-44.97	282.34	0.24	-44.73
CC(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC(C)(C)C)=NO1	REAL250004875965	0	32	-1.0	-39.69	293.55	0.10	-39.59
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1=CC=CO1	REAL250004875966	0	21	-1.0	-47.10	244.94	-0.78	-47.88
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1CC1	REAL250004875967	0	21	-1.0	-44.28	235.41	-0.28	-44.56
CC(C)CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875968	0	26	-1.0	-42.54	263.11	0.30	-42.24
CCCCCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875969	0	29	-1.0	-42.55	289.38	1.26	-41.29
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1=COC=C1	REAL250004875970	0	21	-1.0	-47.02	245.27	-0.78	-47.80
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1CCC1	REAL250004875971	0	24	-1.0	-44.06	251.60	0.22	-43.84
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1CCCC1	REAL250004875972	0	27	-1.0	-44.08	267.98	0.81	-43.27
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875973	0	29	-1.0	-41.51	278.08	0.82	-40.69
CCOCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875974	0	24	-1.0	-45.25	259.46	-0.72	-45.97
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875975	0	24	-1.0	-44.75	254.37	0.24	-44.51
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875976	0	29	-1.0	-42.71	285.45	0.99	-41.72
COCCCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875977	0	27	-1.0	-44.20	280.05	-1.23	-45.43
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875978	0	27	-1.0	-45.73	279.68	-0.03	-45.76
CC1CC1C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875979	0	24	-1.0	-43.74	251.32	0.43	-43.31
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875980	0	29	-1.0	-42.59	278.05	1.40	-41.19
CSCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875981	0	21	-1.0	-43.73	247.95	-0.64	-44.37
CCC(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875982	0	26	-1.0	-43.38	263.56	0.23	-43.15
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875983	0	26	-1.0	-43.52	265.32	0.13	-43.39
CC(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875984	0	23	-1.0	-42.94	245.43	-0.40	-43.34
CCCCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875985	0	26	-1.0	-42.67	267.88	0.48	-42.19
CCCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875986	0	23	-1.0	-42.61	246.38	-0.30	-42.91
O=C(CC1CC1)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875987	0	24	-1.0	-43.11	255.82	0.47	-42.64
COC(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875988	0	24	-1.0	-45.42	257.83	-0.98	-46.40
COC(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875989	0	24	-1.0	-45.42	257.83	-0.98	-46.40
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875990	0	27	-1.0	-45.53	279.73	0.02	-45.51
CCCOCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875991	0	27	-1.0	-45.06	280.96	0.08	-44.98
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875992	0	27	-1.0	-45.45	278.90	-0.15	-45.60
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875993	0	29	-1.0	-44.33	279.54	0.62	-43.71
COC(C)CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875994	0	27	-1.0	-44.62	277.70	-0.44	-45.06
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875995	0	27	-1.0	-45.58	275.90	1.12	-44.46
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1=COC=N1	REAL250004875996	0	20	-1.0	-48.35	239.77	-4.27	-52.62
COCC(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875997	0	27	-1.0	-41.15	278.27	-1.31	-42.46
C=CCOCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875998	0	25	-1.0	-45.36	272.36	-0.15	-45.51
C=CCCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004875999	0	24	-1.0	-42.37	259.19	0.26	-42.11
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876000	0	27	-1.0	-42.67	278.03	1.26	-41.41
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876001	0	29	-1.0	-42.85	279.46	0.79	-42.06
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876002	0	27	-1.0	-46.61	271.33	-0.54	-47.15
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876003	0	29	-1.0	-43.37	285.05	0.99	-42.38
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1CC=CC1	REAL250004876004	0	25	-1.0	-43.60	260.46	0.72	-42.88
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876005	0	27	-1.0	-43.51	272.82	1.00	-42.51
CCC=CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876006	0	24	-1.0	-44.84	259.56	0.30	-44.54
CCC1(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)CC1	REAL250004876007	0	27	-1.0	-45.49	277.67	0.91	-44.58
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1=COCC1	REAL250004876008	0	23	-1.0	-44.99	252.64	-1.20	-46.19
CC(C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl)C1CC1	REAL250004876009	0	27	-1.0	-43.17	275.38	1.07	-42.10
CCOCCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876010	0	27	-1.0	-41.11	280.41	-1.03	-42.14
CC1(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)CCC1	REAL250004876011	0	27	-1.0	-44.89	270.14	0.76	-44.13
C=CCCCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876012	0	27	-1.0	-42.51	280.69	1.04	-41.47
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1=CCCC1	REAL250004876013	0	25	-1.0	-46.49	262.96	0.82	-45.67
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876014	0	25	-1.0	-46.39	264.06	0.93	-45.46
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876015	0	24	-1.0	-45.74	255.31	0.30	-45.44
CC1CC(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)C1	REAL250004876016	0	27	-1.0	-43.94	271.35	0.82	-43.12
CC1(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)CC1	REAL250004876017	0	24	-1.0	-44.61	255.11	0.39	-44.22
CSC=CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876018	0	22	-1.0	-44.13	260.54	-0.16	-44.29
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876019	0	27	-1.0	-44.19	272.03	0.93	-43.26
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876020	0	27	-1.0	-44.19	272.03	0.93	-43.26
CC1(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)COC1	REAL250004876021	0	25	-1.0	-40.77	262.06	-1.95	-42.72
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876022	0	24	-1.0	-41.77	263.54	-3.38	-45.15
C#CCCCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876023	0	25	-1.0	-44.03	273.66	1.00	-43.03
CC1(CC(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)CC1	REAL250004876024	0	27	-1.0	-42.97	275.89	0.96	-42.01
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876025	0	29	-1.0	-42.44	281.34	0.97	-41.47
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876026	0	24	-1.0	-44.64	256.82	0.39	-44.25
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876027	0	24	-1.0	-44.61	256.81	0.39	-44.22
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1(F)CCC1	REAL250004876028	0	24	-1.0	-43.18	256.95	0.26	-42.92
CCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876029	0	20	-1.0	-42.52	224.88	-1.07	-43.59
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876030	0	27	-1.0	-46.02	276.29	0.99	-45.03
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876031	0	27	-1.0	-44.69	278.21	1.15	-43.54
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876032	0	27	-1.0	-44.61	275.91	1.01	-43.60
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876033	0	27	-1.0	-43.47	274.07	0.53	-42.94
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876034	0	27	-1.0	-44.23	272.74	1.16	-43.07
N#CCCCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876035	0	24	-1.0	-46.49	267.24	0.22	-46.27
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876036	0	27	-1.0	-43.25	275.16	1.10	-42.15
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1CC12CC2	REAL250004876037	0	25	-1.0	-45.25	267.85	1.18	-44.07
CC1(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)CC1F	REAL250004876038	0	24	-1.0	-48.47	259.79	0.50	-47.97
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1(F)CC1	REAL250004876039	0	21	-1.0	-43.09	242.06	-0.24	-43.33
COC1(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)CC1	REAL250004876040	0	25	-1.0	-44.41	267.59	-1.39	-45.80
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1(CF)CC1	REAL250004876041	0	24	-1.0	-47.35	259.28	0.79	-46.56
CCCC=CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876042	0	27	-1.0	-44.54	281.06	1.08	-43.46
CC(CF)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876043	0	23	-1.0	-38.70	251.23	-0.29	-38.99
COCC=CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876044	0	25	-1.0	-45.77	271.83	-1.42	-47.19
O=C(COC1CC1)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876045	0	25	-1.0	-46.01	269.82	0.06	-45.95
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1CCC1F	REAL250004876046	0	24	-1.0	-43.06	258.24	0.30	-42.76
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)[C@@H]1C[C@H]1CF	REAL250004876047	0	24	-1.0	-46.89	263.47	0.52	-46.37
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876048	0	22	-1.0	-40.05	256.42	0.14	-39.91
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876049	0	22	-1.0	-51.29	252.41	0.01	-51.28
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876050	0	27	-1.0	-42.52	280.81	0.92	-41.60
CC(C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl)=C1CC1	REAL250004876051	0	25	-1.0	-46.37	269.78	1.25	-45.12
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1CC(F)C1	REAL250004876052	0	24	-1.0	-44.32	258.25	0.31	-44.01
CCC(F)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876053	0	23	-1.0	-41.69	252.85	-0.26	-41.95
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876054	0	24	-1.0	-44.25	262.57	-4.24	-48.49
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1CC1F	REAL250004876055	0	21	-1.0	-40.29	242.22	-0.19	-40.48
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876056	0	25	-1.0	-45.04	270.47	1.12	-43.92
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876057	0	24	-1.0	-44.64	256.82	0.39	-44.25
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876058	0	24	-1.0	-45.39	257.83	-0.99	-46.38
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)[C@H]1C	REAL250004876059	0	27	-1.0	-45.54	276.32	1.03	-44.51
C#CCOCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876060	0	23	-1.0	-47.35	265.24	-0.19	-47.54
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004876061	0	23	-1.0	-46.08	258.29	0.88	-45.20
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)[C@H]1CC(=O)N1	REAL250004876062	0	22	-1.0	-42.80	249.35	-4.71	-47.51
CC(=O)N(CCO)S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004876063	0	31	0.0	-20.86	265.32	2.36	-18.50
CC(=O)[N-]S(=O)(=O)CC1=C(Br)SC=N1	REAL250004876064	0	20	-1.0	-49.59	232.45	-1.06	-50.65
CC(=O)[N-]S(=O)(=O)C1=CC(Br)=CC=C1F	REAL250004876065	0	21	-1.0	-48.36	231.41	0.72	-47.64
O=C([N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1)C1CC1	REAL250004876066	0	35	-1.0	-49.17	302.82	2.01	-47.16
CC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250004876067	0	40	-1.0	-47.55	330.55	2.59	-44.96
O=C([N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1)C1CCC1	REAL250004876068	0	38	-1.0	-49.17	319.04	2.51	-46.66
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250004876069	0	38	-1.0	-49.92	321.82	2.53	-47.39
CC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250004876070	0	38	-1.0	-49.73	324.20	2.68	-47.05
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250004876071	0	40	-1.0	-48.43	331.00	2.52	-45.91
CC(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250004876072	0	31	-1.0	-47.04	272.02	0.41	-46.63
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250004876073	0	40	-1.0	-48.69	332.76	2.42	-46.27
CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250004876074	0	37	-1.0	-47.87	312.87	1.89	-45.98
CCCCC(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250004876075	0	40	-1.0	-47.72	335.32	2.77	-44.95
CCCC(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250004876076	0	37	-1.0	-47.53	313.83	1.99	-45.54
O=C(CC1CC1)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250004876077	0	38	-1.0	-48.20	323.24	2.76	-45.44
C=CCCC(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250004876078	0	38	-1.0	-47.35	326.64	2.55	-44.80
CCC=CC(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250004876079	0	38	-1.0	-49.91	327.00	2.60	-47.31
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250004876080	0	38	-1.0	-50.99	322.76	2.59	-48.40
CC1(C(=O)[N-]S(=O)(=O)C2=CN(C3CCCC3)N=C2)CC1	REAL250004876081	0	38	-1.0	-49.77	322.52	2.68	-47.09
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250004876082	0	38	-1.0	-49.71	324.20	2.68	-47.03
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250004876083	0	38	-1.0	-49.77	324.22	2.68	-47.09
CCC(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250004876084	0	34	-1.0	-47.29	292.33	1.22	-46.07
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250004876085	0	38	-1.0	-49.71	324.20	2.68	-47.03
CN(C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004876086	0	36	-1.0	-53.33	303.45	3.00	-50.33
C[NH+](C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004876086	1	37	0.0	-59.23	302.88	3.84	-55.39
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250004876087	0	41	-1.0	-51.64	331.46	3.29	-48.35
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876087	1	42	0.0	-46.12	330.24	5.12	-41.00
CN(C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004876088	0	39	-1.0	-52.97	319.37	3.49	-49.48
C[NH+](C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004876088	1	40	0.0	-59.05	318.54	4.46	-54.59
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250004876089	0	39	-1.0	-53.92	322.04	3.62	-50.30
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876089	1	40	0.0	-46.18	321.55	5.06	-41.12
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250004876090	0	39	-1.0	-54.12	325.12	3.37	-50.75
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876090	1	40	0.0	-47.54	323.81	5.21	-42.33
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250004876091	0	41	-1.0	-51.89	331.03	3.39	-48.50
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876091	1	42	0.0	-59.22	331.61	4.32	-54.90
CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250004876092	0	32	-1.0	-50.95	272.07	1.44	-49.51
CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876092	1	33	0.0	-57.18	271.51	2.44	-54.74
CN(C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004876093	0	41	-1.0	-51.93	331.86	3.43	-48.50
C[NH+](C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004876093	1	42	0.0	-59.36	332.42	4.29	-55.07
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250004876094	0	38	-1.0	-51.68	312.96	3.08	-48.60
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876094	1	39	0.0	-47.10	312.56	4.41	-42.69
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250004876095	0	41	-1.0	-52.18	336.23	3.46	-48.72
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876095	1	42	0.0	-46.98	335.01	5.29	-41.69
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250004876096	0	38	-1.0	-51.31	313.88	3.03	-48.28
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876096	1	39	0.0	-46.71	313.51	4.51	-42.20
CN(C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004876097	0	39	-1.0	-52.58	324.18	3.45	-49.13
C[NH+](C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004876097	1	40	0.0	-58.10	322.79	4.65	-53.45
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250004876098	0	39	-1.0	-51.71	327.54	3.24	-48.47
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876098	1	40	0.0	-45.95	326.32	5.07	-40.88
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250004876099	0	39	-1.0	-53.98	327.05	3.63	-50.35
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876099	1	40	0.0	-47.38	326.69	5.12	-42.26
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250004876100	0	39	-1.0	-54.81	322.86	3.87	-50.94
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876100	1	40	0.0	-49.12	322.13	5.10	-44.02
CN(C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004876101	0	39	-1.0	-53.90	324.70	3.54	-50.36
C[NH+](C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004876101	1	40	0.0	-48.68	315.71	5.12	-43.56
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250004876102	0	39	-1.0	-53.68	324.14	3.78	-49.90
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876102	1	40	0.0	-47.82	323.82	5.21	-42.61
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250004876103	0	39	-1.0	-54.05	325.13	3.35	-50.70
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876103	1	40	0.0	-47.59	323.82	5.21	-42.38
CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250004876104	0	35	-1.0	-51.12	292.38	2.26	-48.86
CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876104	1	36	0.0	-46.71	292.01	3.75	-42.96
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250004876105	0	39	-1.0	-53.68	324.14	3.78	-49.90
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250004876105	1	40	0.0	-47.82	323.82	5.21	-42.61
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004876106	0	33	-1.0	-47.79	291.06	2.62	-45.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004876107	0	40	-1.0	-55.08	327.59	3.05	-52.03
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004876108	0	40	-1.0	-49.72	307.18	1.84	-47.88
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004876109	0	40	-1.0	-53.12	328.45	4.21	-48.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004876110	0	37	-1.0	-51.84	312.43	4.51	-47.33
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004876111	0	45	-1.0	-49.22	333.81	4.94	-44.28
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004876112	0	42	-1.0	-50.12	335.37	5.37	-44.75
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004876113	0	43	-1.0	-51.52	319.97	4.55	-46.97
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004876114	0	36	-1.0	-47.97	297.99	4.18	-43.79
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004876115	0	35	-1.0	-50.58	286.56	2.34	-48.24
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004876116	0	36	-1.0	-48.38	304.19	3.82	-44.56
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004876117	0	33	-1.0	-52.93	274.01	2.02	-50.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004876118	0	36	-1.0	-51.49	299.67	3.67	-47.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004876119	0	36	-1.0	-52.80	304.58	3.84	-48.96
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004876120	0	37	-1.0	-52.82	306.54	3.39	-49.43
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004876121	0	40	-1.0	-52.26	321.00	3.42	-48.84
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004876122	0	36	-1.0	-58.16	296.14	4.18	-53.98
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004876123	0	36	-1.0	-54.00	291.59	4.12	-49.88
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004876124	0	42	-1.0	-49.01	335.36	5.51	-43.50
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004876125	0	42	-1.0	-50.08	316.13	4.28	-45.80
CCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876126	0	41	-1.0	-48.31	318.44	4.04	-44.27
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004876127	0	33	-1.0	-52.74	282.75	2.98	-49.76
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004876128	0	36	-1.0	-52.05	292.33	2.77	-49.28
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004876129	0	40	-1.0	-50.46	309.32	4.23	-46.23
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004876130	0	33	-1.0	-53.71	274.33	2.01	-51.70
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004876131	0	40	-1.0	-56.34	321.06	3.41	-52.93
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004876132	0	37	-1.0	-47.42	312.40	4.51	-42.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004876133	0	39	-1.0	-49.95	297.02	3.58	-46.37
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004876134	0	39	-1.0	-52.67	307.64	4.73	-47.94
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004876135	0	42	-1.0	-53.11	329.02	5.41	-47.70
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004876136	0	42	-1.0	-55.22	334.40	5.44	-49.78
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004876137	0	45	-1.0	-48.56	340.57	5.12	-43.44
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004876138	0	36	-1.0	-51.98	298.00	4.19	-47.79
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004876139	0	33	-1.0	-51.88	282.77	3.05	-48.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004876140	0	41	-1.0	-46.52	307.15	3.51	-43.01
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004876141	0	39	-1.0	-52.61	311.53	2.25	-50.36
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004876142	0	38	-1.0	-57.17	309.03	2.82	-54.35
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)C=C1	REAL250004876143	0	42	-1.0	-53.61	334.47	5.56	-48.05
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004876144	0	42	-1.0	-52.79	329.01	5.42	-47.37
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004876145	0	39	-1.0	-54.70	313.00	4.79	-49.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004876146	0	42	-1.0	-55.37	329.96	5.32	-50.05
CCOCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876147	0	36	-1.0	-51.13	288.52	1.93	-49.20
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004876148	0	41	-1.0	-48.49	314.51	3.77	-44.72
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004876149	0	36	-1.0	-52.18	295.99	1.82	-50.36
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004876150	0	40	-1.0	-49.46	307.97	4.15	-45.31
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004876151	0	39	-1.0	-52.60	314.23	3.60	-49.00
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004876152	0	42	-1.0	-50.07	330.72	5.18	-44.89
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004876153	0	34	-1.0	-51.37	297.83	2.79	-48.58
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004876154	0	37	-1.0	-54.41	295.66	3.97	-50.44
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004876155	0	37	-1.0	-44.78	303.46	-1.18	-45.96
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004876156	0	36	-1.0	-50.65	295.57	2.73	-47.92
CCSCCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876157	0	39	-1.0	-46.37	320.15	3.83	-42.54
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)O1	REAL250004876158	0	39	-1.0	-53.59	317.40	3.62	-49.97
CCC1=NNC(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)=C1	REAL250004876159	0	39	-1.0	-47.49	316.10	1.75	-45.74
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004876160	0	43	-1.0	-50.55	331.87	2.82	-47.73
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004876161	0	38	-1.0	-50.39	299.08	0.99	-49.40
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004876162	0	38	-1.0	-46.47	308.06	3.39	-43.08
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCOC	REAL250004876163	0	39	-1.0	-50.00	309.12	1.55	-48.45
CCOC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876164	0	39	-1.0	-51.92	308.75	2.63	-49.29
CCOCCCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876165	0	42	-1.0	-50.01	330.98	2.51	-47.50
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004876166	0	42	-1.0	-46.80	329.75	2.49	-44.31
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004876167	0	40	-1.0	-54.66	324.20	1.72	-52.94
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004876168	0	37	-1.0	-58.42	296.93	2.56	-55.86
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004876169	0	40	-1.0	-49.46	326.54	2.86	-46.60
CCC(C)(C)CS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004876170	0	40	-1.0	-51.74	320.20	3.52	-48.22
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004876171	0	39	-1.0	-54.18	312.99	4.80	-49.38
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004876172	0	42	-1.0	-49.21	317.15	4.31	-44.90
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004876173	0	42	-1.0	-53.34	324.46	5.27	-48.07
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004876174	0	36	-1.0	-47.90	303.95	3.65	-44.25
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876175	0	47	-1.0	-48.42	351.47	5.83	-42.59
CCC(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876176	0	41	-1.0	-48.51	308.75	4.25	-44.26
CCCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876177	0	44	-1.0	-48.13	339.95	4.82	-43.31
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004876178	0	39	-1.0	-55.68	314.76	0.03	-55.65
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004876179	0	40	-1.0	-54.49	310.06	2.72	-51.77
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CSCCOC	REAL250004876180	0	40	-1.0	-48.04	332.15	2.11	-45.93
CCOC1CC1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876181	0	40	-1.0	-48.36	320.04	2.41	-45.95
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004876182	0	37	-1.0	-44.67	297.98	2.71	-41.96
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876183	0	40	-1.0	-44.43	316.78	3.39	-41.04
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004876184	0	39	-1.0	-46.96	312.88	0.23	-46.73
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004876185	0	36	-1.0	-53.77	295.92	2.84	-50.93
C=CCSCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876186	0	37	-1.0	-49.62	311.29	3.59	-46.03
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004876187	0	36	-1.0	-53.26	291.90	2.67	-50.59
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004876188	0	40	-1.0	-55.04	315.82	4.47	-50.57
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004876189	0	40	-1.0	-47.78	324.58	2.51	-45.27
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004876190	0	39	-1.0	-48.61	316.11	3.61	-45.00
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004876191	0	38	-1.0	-47.70	312.75	2.87	-44.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004876192	0	43	-1.0	-51.92	333.47	3.99	-47.93
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876193	0	42	-1.0	-46.61	333.48	1.05	-45.56
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004876194	0	39	-1.0	-48.06	316.36	2.69	-45.37
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004876195	0	39	-1.0	-49.06	310.02	1.70	-47.36
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004876196	0	39	-1.0	-49.99	316.76	3.67	-46.32
CCCCSCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876197	0	42	-1.0	-49.19	341.48	4.61	-44.58
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CSC	REAL250004876198	0	33	-1.0	-49.38	277.02	2.15	-47.23
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCSC	REAL250004876199	0	36	-1.0	-46.19	298.68	2.95	-43.24
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004876200	0	42	-1.0	-50.47	333.35	4.14	-46.33
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004876201	0	40	-1.0	-59.40	318.92	4.52	-54.88
CCCCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876202	0	47	-1.0	-48.02	361.45	5.60	-42.42
CCCSCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876203	0	39	-1.0	-49.49	319.98	3.84	-45.65
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004876204	0	40	-1.0	-50.57	311.55	4.42	-46.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004876205	0	44	-1.0	-50.88	334.32	5.59	-45.29
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004876206	0	40	-1.0	-52.36	309.38	4.30	-48.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004876207	0	36	-1.0	-51.44	286.90	1.69	-49.75
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004876208	0	39	-1.0	-49.32	312.46	2.85	-46.47
CCOC(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876209	0	42	-1.0	-50.96	329.78	3.50	-47.46
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004876210	0	45	-1.0	-52.32	350.35	4.11	-48.21
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876211	0	42	-1.0	-50.01	326.62	4.52	-45.49
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004876212	0	35	-1.0	-63.65	295.48	-1.18	-64.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004876213	0	43	-1.0	-52.34	340.19	4.25	-48.09
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004876214	0	36	-1.0	-51.44	286.90	1.69	-49.75
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004876215	0	42	-1.0	-48.11	321.84	4.49	-43.62
CCC(C)(C)CS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004876216	0	39	-1.0	-51.41	308.80	2.68	-48.73
C=CCCOCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876217	0	40	-1.0	-50.76	322.83	3.30	-47.46
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004876218	0	43	-1.0	-48.51	343.10	1.01	-47.50
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004876219	0	37	-1.0	-45.16	294.49	-0.71	-45.87
CCCOCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876220	0	39	-1.0	-51.09	310.03	2.74	-48.35
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876221	0	45	-1.0	-51.81	351.75	4.21	-47.60
CCC(C)(C)CS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004876222	0	45	-1.0	-50.86	349.09	4.03	-46.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCOC	REAL250004876223	0	42	-1.0	-47.75	330.62	2.33	-45.42
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876224	0	43	-1.0	-51.77	343.06	3.99	-47.78
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004876225	0	35	-1.0	-51.18	299.68	1.89	-49.29
CCC(OC)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876226	0	39	-1.0	-50.20	308.23	2.51	-47.69
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004876227	0	36	-1.0	-48.40	290.52	2.27	-46.13
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004876228	0	39	-1.0	-51.61	316.78	2.49	-49.12
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004876229	0	42	-1.0	-50.26	335.38	5.37	-44.89
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CC	REAL250004876230	0	41	-1.0	-50.23	308.61	3.41	-46.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004876231	0	45	-1.0	-49.91	326.91	4.68	-45.23
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004876232	0	39	-1.0	-50.21	306.76	2.26	-47.95
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004876233	0	43	-1.0	-48.55	320.97	2.23	-46.32
CCCC(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876234	0	44	-1.0	-47.94	331.91	4.47	-43.47
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004876235	0	47	-1.0	-48.38	349.20	4.98	-43.40
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004876236	0	40	-1.0	-47.61	307.14	1.87	-45.74
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004876237	0	32	-1.0	-55.40	277.30	0.93	-54.47
CCC=C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876238	0	39	-1.0	-51.90	304.96	3.91	-47.99
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004876239	0	35	-1.0	-53.67	286.83	-0.68	-54.35
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004876240	0	42	-1.0	-51.08	316.33	4.12	-46.96
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004876241	0	32	-1.0	-53.66	268.84	-1.46	-55.12
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004876242	0	40	-1.0	-51.18	325.58	-0.55	-51.73
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004876243	0	43	-1.0	-49.58	329.85	4.93	-44.65
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004876244	0	47	-1.0	-48.72	352.18	4.95	-43.77
CCC(CC(=O)[N-]S(=O)(=O)CC(C)(C)CC)C(C)C	REAL250004876245	0	47	-1.0	-48.33	337.40	4.56	-43.77
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)COC	REAL250004876246	0	39	-1.0	-46.66	307.34	1.48	-45.18
C=CCOCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876247	0	37	-1.0	-51.43	301.43	2.51	-48.92
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004876248	0	39	-1.0	-53.49	314.12	2.38	-51.11
CCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)C=N1	REAL250004876249	0	39	-1.0	-52.18	317.52	2.68	-49.50
CCCCOCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876250	0	42	-1.0	-50.99	331.52	3.51	-47.48
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004876251	0	43	-1.0	-47.76	324.87	2.56	-45.20
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004876252	0	39	-1.0	-46.63	317.10	3.52	-43.11
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004876253	0	40	-1.0	-51.57	319.02	5.26	-46.31
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004876254	0	45	-1.0	-50.37	336.97	4.88	-45.49
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004876255	0	39	-1.0	-48.46	307.07	4.05	-44.41
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004876256	0	41	-1.0	-48.28	308.52	3.54	-44.74
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004876257	0	40	-1.0	-47.01	315.51	4.00	-43.01
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004876258	0	44	-1.0	-47.33	320.41	3.86	-43.47
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004876259	0	39	-1.0	-52.85	300.40	2.12	-50.73
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004876260	0	41	-1.0	-46.60	307.37	2.01	-44.59
CCCC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876261	0	41	-1.0	-49.27	314.13	3.77	-45.50
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004876262	0	38	-1.0	-54.64	306.61	0.76	-53.88
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004876263	0	44	-1.0	-48.75	330.68	4.16	-44.59
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004876264	0	37	-1.0	-49.33	289.49	3.48	-45.85
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)N=CO1	REAL250004876265	0	38	-1.0	-54.27	308.31	0.10	-54.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004876266	0	42	-1.0	-47.33	341.68	4.50	-42.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004876267	0	40	-1.0	-48.37	308.17	1.75	-46.62
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004876268	0	45	-1.0	-50.27	330.45	4.68	-45.59
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004876269	0	39	-1.0	-52.17	314.80	3.91	-48.26
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004876270	0	39	-1.0	-49.17	301.86	3.79	-45.38
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876271	0	44	-1.0	-46.69	321.37	4.00	-42.69
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004876272	0	38	-1.0	-49.73	302.79	2.96	-46.77
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004876273	0	45	-1.0	-50.14	335.84	4.87	-45.27
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CC)CC1	REAL250004876274	0	39	-1.0	-51.63	307.01	3.71	-47.92
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004876275	0	36	-1.0	-51.69	299.64	3.63	-48.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004876276	0	39	-1.0	-54.25	313.81	3.48	-50.77
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004876277	0	42	-1.0	-48.76	323.68	4.56	-44.20
C=CCOCCCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876278	0	43	-1.0	-50.05	343.88	3.09	-46.96
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004876279	0	35	-1.0	-50.87	281.71	1.57	-49.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004876280	0	35	-1.0	-43.05	293.58	2.87	-40.18
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004876281	0	39	-1.0	-48.57	304.45	3.84	-44.73
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004876282	0	39	-1.0	-49.49	316.10	3.46	-46.03
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004876283	0	47	-1.0	-48.47	341.98	4.70	-43.77
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004876284	0	38	-1.0	-55.65	303.46	2.84	-52.81
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CC)CCC1	REAL250004876285	0	42	-1.0	-51.82	317.69	4.01	-47.81
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004876286	0	45	-1.0	-50.24	336.17	5.32	-44.92
CCOCCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876287	0	39	-1.0	-46.44	309.48	1.75	-44.69
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004876288	0	43	-1.0	-48.04	330.65	2.53	-45.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004876289	0	39	-1.0	-50.89	299.31	3.53	-47.36
C=CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876290	0	39	-1.0	-48.33	309.76	3.82	-44.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004876291	0	41	-1.0	-54.43	323.98	1.38	-53.05
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004876292	0	43	-1.0	-52.08	329.75	4.94	-47.14
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004876293	0	36	-1.0	-44.10	293.92	3.18	-40.92
CCCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)CC1	REAL250004876294	0	42	-1.0	-52.14	328.35	4.46	-47.68
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(CC)(CC)CC	REAL250004876295	0	47	-1.0	-51.67	340.48	4.36	-47.31
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004876296	0	37	-1.0	-52.72	292.00	3.63	-49.09
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004876297	0	37	-1.0	-58.41	300.76	3.65	-54.76
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004876298	0	37	-1.0	-52.37	293.12	3.70	-48.67
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004876299	0	43	-1.0	-52.59	328.08	3.57	-49.02
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004876300	0	40	-1.0	-52.08	308.66	1.88	-50.20
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004876301	0	40	-1.0	-50.55	309.16	1.63	-48.92
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004876302	0	42	-1.0	-49.17	325.12	2.17	-47.00
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004876303	0	38	-1.0	-49.36	308.80	2.92	-46.44
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876304	0	42	-1.0	-52.16	326.15	5.44	-46.72
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004876305	0	40	-1.0	-48.82	313.03	0.28	-48.54
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004876306	0	38	-1.0	-49.96	302.83	2.93	-47.03
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1(C)CC	REAL250004876307	0	42	-1.0	-50.02	318.13	4.31	-45.71
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004876308	0	40	-1.0	-51.19	311.79	4.42	-46.77
CCC(CC)CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876309	0	44	-1.0	-48.70	328.44	4.32	-44.38
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004876310	0	35	-1.0	-46.19	292.98	2.40	-43.79
CCCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)CCC1	REAL250004876311	0	45	-1.0	-52.36	338.57	4.81	-47.55
CCC(=CC(=O)[N-]S(=O)(=O)CC(C)(C)CC)CC	REAL250004876312	0	42	-1.0	-49.85	323.72	4.45	-45.40
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004876313	0	38	-1.0	-50.99	308.01	2.97	-48.02
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004876314	0	45	-1.0	-49.01	337.28	4.95	-44.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004876315	0	43	-1.0	-51.65	329.27	4.93	-46.72
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004876316	0	42	-1.0	-52.16	319.81	4.08	-48.08
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004876317	0	37	-1.0	-45.14	298.74	3.30	-41.84
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004876318	0	38	-1.0	-52.06	309.35	2.90	-49.16
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004876318	1	38	-1.0	-54.21	309.98	2.52	-51.69
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004876319	0	39	-1.0	-50.17	301.68	3.66	-46.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004876320	0	39	-1.0	-54.84	317.02	3.52	-51.32
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004876321	0	41	-1.0	-46.28	325.75	3.03	-43.25
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876322	0	43	-1.0	-48.33	334.98	5.36	-42.97
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CSC	REAL250004876323	0	34	-1.0	-49.79	289.60	2.63	-47.16
CCC1CCC(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)O1	REAL250004876324	0	43	-1.0	-54.35	332.19	3.75	-50.60
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004876325	0	45	-1.0	-49.78	329.62	5.41	-44.37
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876326	0	41	-1.0	-55.48	321.43	3.53	-51.95
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004876327	0	43	-1.0	-48.47	332.11	5.73	-42.74
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004876328	0	39	-1.0	-49.80	301.08	3.65	-46.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004876329	0	38	-1.0	-56.40	308.87	2.86	-53.54
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004876330	0	39	-1.0	-51.84	316.63	3.66	-48.18
CCCC(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)C(C)C	REAL250004876331	0	47	-1.0	-48.39	346.65	5.61	-42.78
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876332	0	47	-1.0	-48.67	351.47	5.82	-42.85
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004876333	0	35	-1.0	-51.45	298.86	3.43	-48.02
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004876334	0	42	-1.0	-47.27	325.98	2.13	-45.14
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004876335	0	36	-1.0	-50.67	294.71	2.84	-47.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004876336	0	39	-1.0	-50.42	314.51	3.51	-46.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004876337	0	43	-1.0	-50.83	340.53	2.75	-48.08
CCC(SC)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876338	0	39	-1.0	-47.07	315.85	3.60	-43.47
CCC(C)(C)CS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004876339	0	43	-1.0	-52.79	331.14	3.75	-49.04
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004876340	0	40	-1.0	-53.20	308.20	2.99	-50.21
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004876341	0	40	-1.0	-52.76	310.23	4.31	-48.45
CCC(C)OCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876342	0	42	-1.0	-51.83	329.57	3.48	-48.35
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004876343	0	39	-1.0	-49.80	301.07	3.66	-46.14
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004876344	0	43	-1.0	-52.61	322.48	4.51	-48.10
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004876345	0	40	-1.0	-52.27	316.96	4.00	-48.27
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004876346	0	37	-1.0	-51.67	290.92	0.83	-50.84
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004876347	0	42	-1.0	-50.82	317.76	4.21	-46.61
CCC(C)(C)CS(=O)(=O)[N-]C(=O)COCCCOC	REAL250004876348	0	43	-1.0	-52.58	343.70	1.80	-50.78
CCC(C)(C)CS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004876349	0	42	-1.0	-52.07	322.83	3.06	-49.01
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004876350	0	45	-1.0	-48.42	347.79	2.85	-45.57
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004876351	0	42	-1.0	-49.80	336.42	4.27	-45.53
C#CCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876352	0	40	-1.0	-48.23	324.23	4.56	-43.67
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004876353	0	40	-1.0	-53.54	315.02	2.95	-50.59
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004876354	0	40	-1.0	-45.68	319.80	2.67	-43.01
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004876355	0	35	-1.0	-49.95	286.68	-0.71	-50.66
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004876356	0	38	-1.0	-50.91	308.67	0.03	-50.88
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004876357	0	32	-1.0	-42.05	285.78	2.89	-39.16
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004876358	0	41	-1.0	-48.59	330.19	3.73	-44.86
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004876359	0	40	-1.0	-45.53	324.01	-0.28	-45.81
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004876360	0	43	-1.0	-52.79	326.79	5.07	-47.72
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004876361	0	41	-1.0	-47.63	330.24	3.74	-43.89
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004876362	0	41	-1.0	-51.76	329.54	3.73	-48.03
C#CCOCCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876363	0	38	-1.0	-47.18	315.26	2.29	-44.89
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876364	0	47	-1.0	-47.44	339.43	4.79	-42.65
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004876365	0	43	-1.0	-49.79	328.36	2.62	-47.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004876366	0	42	-1.0	-50.14	318.65	4.22	-45.92
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004876367	0	36	-1.0	-48.50	299.00	2.73	-45.77
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004876368	0	34	-1.0	-45.50	281.49	2.14	-43.36
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(CC)CC	REAL250004876369	0	44	-1.0	-50.96	324.54	3.88	-47.08
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004876370	0	41	-1.0	-49.92	317.84	2.44	-47.48
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004876371	0	38	-1.0	-51.47	298.66	1.90	-49.57
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004876372	0	39	-1.0	-48.61	317.02	3.44	-45.17
CC#CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876373	0	40	-1.0	-50.78	324.56	4.74	-46.04
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004876374	0	40	-1.0	-47.00	307.53	1.50	-45.50
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004876375	0	40	-1.0	-50.10	307.61	4.16	-45.94
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004876376	0	42	-1.0	-48.30	320.44	-0.33	-48.63
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004876377	0	40	-1.0	-49.48	308.56	1.95	-47.53
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004876378	0	36	-1.0	-46.22	292.63	-0.61	-46.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004876379	0	35	-1.0	-45.41	293.68	2.25	-43.16
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004876380	0	42	-1.0	-48.81	320.63	-0.59	-49.40
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004876381	0	43	-1.0	-52.59	322.18	2.37	-50.22
C#CCCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876382	0	43	-1.0	-49.82	345.72	5.34	-44.48
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004876383	0	45	-1.0	-50.22	338.19	4.74	-45.48
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004876384	0	42	-1.0	-49.71	328.67	2.32	-47.39
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004876385	0	42	-1.0	-50.42	330.89	5.23	-45.19
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004876386	0	42	-1.0	-50.42	330.87	5.22	-45.20
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876387	0	44	-1.0	-48.49	326.54	4.17	-44.32
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004876388	0	45	-1.0	-50.09	351.25	3.27	-46.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004876389	0	40	-1.0	-50.78	318.29	2.09	-48.69
C=CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)CCC1	REAL250004876390	0	43	-1.0	-50.09	329.44	5.26	-44.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004876391	0	43	-1.0	-51.87	327.17	2.69	-49.18
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004876392	0	43	-1.0	-46.98	324.00	2.55	-44.43
C#CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876393	0	37	-1.0	-49.94	302.73	3.78	-46.16
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004876394	0	41	-1.0	-51.76	329.54	3.73	-48.03
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004876395	0	39	-1.0	-48.36	304.89	3.73	-44.63
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004876396	0	40	-1.0	-49.25	324.52	3.53	-45.72
CCC(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876397	0	41	-1.0	-47.99	310.41	3.72	-44.27
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004876398	0	45	-1.0	-50.51	329.48	4.57	-45.94
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004876399	0	38	-1.0	-53.50	309.01	3.10	-50.40
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004876400	0	40	-1.0	-49.57	321.99	1.51	-48.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004876401	0	36	-1.0	-53.98	296.23	2.84	-51.14
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004876402	0	36	-1.0	-56.29	293.04	1.15	-55.14
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004876403	0	45	-1.0	-50.22	332.84	4.73	-45.49
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004876404	0	40	-1.0	-46.52	309.32	1.83	-44.69
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004876405	0	38	-1.0	-48.63	300.49	3.04	-45.59
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876406	0	39	-1.0	-48.85	312.33	3.13	-45.72
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004876407	0	43	-1.0	-53.21	322.54	4.91	-48.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004876408	0	36	-1.0	-49.84	294.70	2.67	-47.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004876409	0	38	-1.0	-47.43	310.16	1.46	-45.97
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004876410	0	42	-1.0	-50.96	326.04	3.09	-47.87
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004876411	0	40	-1.0	-56.43	315.95	1.67	-54.76
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004876412	0	45	-1.0	-50.95	332.65	4.58	-46.37
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004876413	0	40	-1.0	-45.24	314.37	-0.23	-45.47
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004876414	0	39	-1.0	-48.72	303.93	3.63	-45.09
CCC1=NC(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)=CO1	REAL250004876415	0	38	-1.0	-53.73	312.31	0.03	-53.70
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004876416	0	43	-1.0	-50.82	326.11	4.85	-45.97
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004876417	0	40	-1.0	-57.41	320.03	3.17	-54.24
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004876418	0	45	-1.0	-49.50	331.54	4.73	-44.77
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004876419	0	42	-1.0	-50.43	330.88	5.23	-45.20
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004876420	0	34	-1.0	-50.14	282.43	2.02	-48.12
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004876421	0	41	-1.0	-57.75	330.53	3.49	-54.26
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004876422	0	39	-1.0	-51.72	304.01	3.70	-48.02
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004876423	0	36	-1.0	-48.13	287.11	3.05	-45.08
CCOCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)CC1	REAL250004876424	0	43	-1.0	-53.76	336.88	3.93	-49.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004876425	0	43	-1.0	-54.31	325.50	3.88	-50.43
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876426	0	47	-1.0	-51.15	346.03	4.64	-46.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004876427	0	36	-1.0	-49.26	297.09	3.39	-45.87
CCCCC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876428	0	44	-1.0	-49.19	335.62	4.55	-44.64
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004876429	0	35	-1.0	-44.54	285.54	0.88	-43.66
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004876430	0	43	-1.0	-48.60	318.70	2.38	-46.22
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004876431	0	42	-1.0	-51.28	316.50	2.81	-48.47
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004876432	0	32	-1.0	-51.46	278.03	1.07	-50.39
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004876433	0	37	-1.0	-43.70	313.03	3.31	-40.39
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004876434	0	39	-1.0	-40.04	306.43	3.13	-36.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004876435	0	42	-1.0	-48.56	316.98	1.95	-46.61
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004876436	0	39	-1.0	-46.50	310.82	3.77	-42.73
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004876437	0	47	0.0	-40.43	334.15	3.95	-36.48
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004876437	1	46	-1.0	-46.91	334.38	1.93	-44.98
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)C=CO1	REAL250004876438	0	39	-1.0	-52.63	313.81	3.56	-49.07
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004876439	0	43	-1.0	-50.24	324.79	2.58	-47.66
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004876440	0	40	-1.0	-50.13	324.35	1.87	-48.26
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004876441	0	40	-1.0	-58.74	315.95	4.06	-54.68
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004876442	0	43	-1.0	-49.35	323.79	2.37	-46.98
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004876443	0	35	-1.0	-54.28	298.52	2.28	-52.00
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)=C1	REAL250004876444	0	41	-1.0	-50.93	329.50	3.74	-47.19
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004876445	0	40	-1.0	-48.72	322.45	4.14	-44.58
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004876446	0	35	-1.0	-47.28	288.11	2.75	-44.53
CC=C(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876447	0	39	-1.0	-52.26	305.36	3.78	-48.48
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004876448	0	41	-1.0	-50.62	319.28	2.06	-48.56
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004876449	0	38	-1.0	-51.31	301.08	1.15	-50.16
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004876450	0	40	-1.0	-52.41	314.20	3.27	-49.14
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004876451	0	38	-1.0	-49.86	308.36	2.96	-46.90
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004876452	0	38	-1.0	-45.52	304.00	3.10	-42.42
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004876453	0	37	-1.0	-50.96	314.35	1.90	-49.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004876454	0	43	-1.0	-50.11	323.58	2.54	-47.57
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004876455	0	41	-1.0	-57.69	332.65	4.94	-52.75
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876456	0	45	-1.0	-50.25	341.08	4.33	-45.92
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004876457	0	40	-1.0	-48.54	308.66	1.83	-46.71
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004876458	0	33	-1.0	-51.06	289.00	2.57	-48.49
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004876459	0	37	-1.0	-48.82	308.95	3.57	-45.25
CCC(C)CCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876460	0	44	-1.0	-48.53	332.75	4.43	-44.10
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004876461	0	40	-1.0	-56.35	319.41	3.94	-52.41
CCC1OCCC1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876462	0	43	-1.0	-49.90	325.49	2.47	-47.43
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004876463	0	40	-1.0	-49.38	313.51	1.70	-47.68
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004876464	0	42	-1.0	-49.84	315.76	3.99	-45.85
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004876465	0	36	-1.0	-53.51	304.61	3.80	-49.71
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004876466	0	39	-1.0	-53.63	313.24	3.33	-50.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004876467	0	33	-1.0	-48.95	278.27	1.34	-47.61
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004876468	0	43	-1.0	-53.31	330.49	3.14	-50.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004876469	0	35	-1.0	-51.50	290.33	0.15	-51.35
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004876470	0	39	-1.0	-54.52	318.18	3.45	-51.07
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004876471	0	42	-1.0	-47.27	334.16	3.97	-43.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004876472	0	43	-1.0	-49.34	324.33	4.51	-44.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004876473	0	36	-1.0	-51.80	300.89	3.73	-48.07
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004876474	0	43	-1.0	-49.02	325.57	4.99	-44.03
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004876475	0	40	-1.0	-46.42	325.00	3.51	-42.91
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876476	0	39	-1.0	-50.76	307.25	3.94	-46.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004876477	0	33	-1.0	-47.71	277.46	2.66	-45.05
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004876478	0	45	-1.0	-51.22	333.01	4.62	-46.60
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004876479	0	33	-1.0	-47.32	290.17	2.56	-44.76
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004876480	0	45	-1.0	-50.96	346.17	5.24	-45.72
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876481	0	41	-1.0	-47.07	322.94	2.35	-44.72
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004876482	0	44	-1.0	-48.50	336.01	4.54	-43.96
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004876483	0	32	-1.0	-53.60	276.57	1.46	-52.14
CCC1CCCC1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876484	0	45	-1.0	-51.16	333.23	4.74	-46.42
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876485	0	38	-1.0	-53.86	314.53	3.18	-50.68
CCC(C)=CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876486	0	39	-1.0	-50.13	305.12	3.75	-46.38
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004876487	0	41	-1.0	-53.10	323.67	2.39	-50.71
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004876488	0	40	-1.0	-62.61	319.28	2.62	-59.99
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004876489	0	45	-1.0	-51.01	330.78	4.95	-46.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004876490	0	38	-1.0	-48.75	317.07	2.72	-46.03
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004876491	0	40	-1.0	-55.84	319.72	2.62	-53.22
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876492	0	39	-1.0	-49.07	303.14	3.31	-45.76
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004876493	0	41	-1.0	-56.02	317.42	3.50	-52.52
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004876494	0	37	-1.0	-49.87	309.07	3.85	-46.02
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004876495	0	40	-1.0	-51.05	318.16	4.76	-46.29
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)=N1	REAL250004876496	0	38	-1.0	-51.71	312.15	0.99	-50.72
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004876497	0	41	-1.0	-55.97	329.61	-1.31	-57.28
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876498	0	42	-1.0	-49.89	323.54	4.02	-45.87
CCC1CC1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876499	0	39	-1.0	-49.83	301.79	3.89	-45.94
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004876500	0	38	-1.0	-54.25	302.06	3.14	-51.11
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876501	0	38	-1.0	-45.03	307.36	1.73	-43.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004876502	0	36	-1.0	-51.85	296.30	2.99	-48.86
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004876503	0	40	-1.0	-49.78	315.41	4.36	-45.42
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004876504	0	37	-1.0	-56.39	301.92	3.31	-53.08
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004876505	0	36	-1.0	-52.22	304.40	3.71	-48.51
CCCC(OC)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876506	0	42	-1.0	-50.31	329.72	3.29	-47.02
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004876507	0	36	-1.0	-60.03	295.44	1.78	-58.25
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004876508	0	33	-1.0	-56.21	287.87	3.10	-53.11
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004876509	0	45	-1.0	-49.59	341.24	2.63	-46.96
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876510	0	42	-1.0	-50.65	328.75	4.72	-45.93
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004876511	0	32	-1.0	-50.16	277.73	1.17	-48.99
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004876512	0	43	-1.0	-48.42	323.16	2.54	-45.88
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004876513	0	38	-1.0	-54.36	308.81	0.05	-54.31
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004876514	0	42	-1.0	-48.52	328.57	4.83	-43.69
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004876515	0	40	-1.0	-53.67	325.33	2.71	-50.96
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004876516	0	45	-1.0	-46.49	330.85	4.77	-41.72
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004876517	0	42	-1.0	-49.10	320.86	4.21	-44.89
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004876518	0	36	-1.0	-53.08	308.39	2.51	-50.57
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004876519	0	40	-1.0	-47.00	315.92	4.00	-43.00
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004876520	0	39	-1.0	-49.12	306.27	3.93	-45.19
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004876521	0	35	-1.0	-53.80	290.95	0.31	-53.49
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004876522	0	36	-1.0	-52.43	290.70	3.64	-48.79
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004876523	0	41	-1.0	-50.20	330.42	3.52	-46.68
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876524	0	40	-1.0	-48.51	317.84	4.00	-44.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004876525	0	45	-1.0	-52.15	342.28	2.49	-49.66
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004876526	0	37	-1.0	-48.51	294.09	1.03	-47.48
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004876527	0	39	-1.0	-48.48	313.44	3.84	-44.64
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004876528	0	42	-1.0	-50.67	317.92	4.17	-46.50
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004876529	0	45	-1.0	-48.01	331.67	4.74	-43.27
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004876530	0	42	-1.0	-53.31	339.30	4.56	-48.75
CCOC1CC(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)C1	REAL250004876531	0	43	-1.0	-52.56	335.97	2.95	-49.61
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004876532	0	43	-1.0	-52.53	328.17	4.92	-47.61
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004876533	0	37	-1.0	-54.53	304.11	1.73	-52.80
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004876534	0	41	-1.0	-54.40	312.03	2.17	-52.23
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004876535	0	47	-1.0	-48.12	357.51	5.33	-42.79
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004876536	0	43	-1.0	-49.44	321.61	2.63	-46.81
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004876537	0	42	-1.0	-49.52	320.81	4.35	-45.17
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876538	0	41	-1.0	-47.17	320.78	4.55	-42.62
CCC(C)(C)CS(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004876539	0	45	-1.0	-52.44	339.65	3.73	-48.71
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004876540	0	39	-1.0	-60.10	313.89	2.42	-57.68
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876541	0	47	-1.0	-49.84	348.70	4.99	-44.85
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004876542	0	39	-1.0	-48.65	308.89	2.92	-45.73
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004876543	0	45	-1.0	-47.27	338.75	2.73	-44.54
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004876544	0	42	-1.0	-53.02	320.89	4.29	-48.73
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)=N1	REAL250004876545	0	41	-1.0	-57.19	329.70	3.64	-53.55
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004876546	0	41	-1.0	-57.84	326.08	3.37	-54.47
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004876547	0	39	-1.0	-47.29	315.02	3.96	-43.33
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004876548	0	35	-1.0	-44.29	293.42	2.87	-41.42
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004876549	0	41	-1.0	-50.74	312.38	4.45	-46.29
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004876550	0	45	-1.0	-50.63	346.82	3.82	-46.81
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004876551	0	43	-1.0	-49.97	323.25	4.91	-45.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004876552	0	37	-1.0	-50.98	296.92	3.97	-47.01
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004876553	0	36	-1.0	-49.28	295.08	3.35	-45.93
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004876554	0	37	-1.0	-50.28	299.43	3.77	-46.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004876555	0	45	-1.0	-48.55	325.80	4.59	-43.96
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004876556	0	42	-1.0	-49.99	322.49	4.35	-45.64
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004876557	0	36	-1.0	-45.34	305.13	3.68	-41.66
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004876558	0	36	-1.0	-54.60	288.86	3.28	-51.32
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876559	0	42	-1.0	-48.54	320.90	3.84	-44.70
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004876560	0	43	-1.0	-50.39	329.54	4.85	-45.54
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)=N1	REAL250004876561	0	39	-1.0	-60.25	316.75	2.63	-57.62
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004876562	0	33	-1.0	-47.90	271.14	2.55	-45.35
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004876563	0	43	-1.0	-51.29	332.86	4.98	-46.31
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004876564	0	37	-1.0	-48.60	294.55	1.73	-46.87
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004876565	0	38	-1.0	-47.83	300.73	2.68	-45.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004876566	0	43	-1.0	-49.08	337.65	2.79	-46.29
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004876567	0	39	-1.0	-58.41	316.00	2.47	-55.94
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004876568	0	39	-1.0	-52.80	304.54	3.90	-48.90
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004876569	0	37	-1.0	-50.36	306.99	2.49	-47.87
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004876570	0	39	-1.0	-48.72	317.80	3.78	-44.94
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004876571	0	36	-1.0	-52.97	288.36	3.59	-49.38
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004876572	0	40	-1.0	-52.74	321.04	4.29	-48.45
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004876573	0	45	-1.0	-49.98	336.97	4.88	-45.10
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004876574	0	43	-1.0	-51.53	334.14	5.25	-46.28
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004876575	0	44	-1.0	-50.70	327.28	4.98	-45.72
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004876576	0	38	-1.0	-51.93	300.75	1.71	-50.22
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876577	0	44	-1.0	-50.49	330.11	4.18	-46.31
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004876578	0	45	-1.0	-50.87	337.54	4.63	-46.24
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004876579	0	40	-1.0	-49.62	306.44	4.27	-45.35
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004876580	0	40	-1.0	-50.06	323.45	4.03	-46.03
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004876581	0	43	-1.0	-50.26	323.20	4.83	-45.43
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004876582	0	39	-1.0	-49.38	319.11	4.20	-45.18
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004876583	0	39	-1.0	-51.47	315.26	3.48	-47.99
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004876584	0	40	-1.0	-57.08	319.38	3.52	-53.56
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876585	0	44	-1.0	-47.94	340.91	4.53	-43.41
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004876586	0	42	-1.0	-51.14	317.40	3.93	-47.21
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876587	0	43	-1.0	-54.05	324.40	3.85	-50.20
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004876588	0	39	-1.0	-46.80	316.38	3.89	-42.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004876589	0	36	-1.0	-56.67	301.54	2.24	-54.43
CCCC=CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876590	0	39	-1.0	-50.70	310.12	3.86	-46.84
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004876591	0	35	-1.0	-60.27	291.98	2.29	-57.98
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004876592	0	36	-1.0	-53.50	293.18	2.67	-50.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004876593	0	40	-1.0	-49.77	317.40	1.14	-48.63
CCCC(OCC)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876594	0	45	-1.0	-51.17	351.40	4.24	-46.93
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004876595	0	40	-1.0	-49.33	314.06	1.99	-47.34
CCOC(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)C1CC1	REAL250004876596	0	43	-1.0	-52.67	338.08	4.47	-48.20
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004876597	0	35	-1.0	-43.55	280.29	2.50	-41.05
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004876598	0	40	-1.0	-52.58	325.63	3.35	-49.23
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004876599	0	35	-1.0	-53.64	297.45	1.88	-51.76
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004876600	0	35	-1.0	-47.78	286.39	-1.68	-49.46
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004876601	0	39	-1.0	-48.94	315.88	4.27	-44.67
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004876601	1	40	0.0	-43.77	319.30	4.78	-38.99
CCOC1(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)CCC1	REAL250004876602	0	43	-1.0	-50.19	330.49	2.90	-47.29
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004876603	0	43	-1.0	-51.28	333.00	3.91	-47.37
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004876604	0	38	-1.0	-49.90	300.23	1.89	-48.01
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004876605	0	40	-1.0	-50.12	308.21	4.33	-45.79
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004876606	0	40	-1.0	-50.51	312.61	4.37	-46.14
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004876607	0	39	-1.0	-52.57	315.94	2.62	-49.95
CCOC(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)C(C)C	REAL250004876608	0	45	-1.0	-51.87	343.62	4.43	-47.44
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004876609	0	42	-1.0	-45.73	319.74	1.37	-44.36
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004876610	0	35	-1.0	-47.04	288.07	2.03	-45.01
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876611	0	38	-1.0	-47.46	309.55	2.77	-44.69
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004876612	0	40	-1.0	-50.16	326.33	4.32	-45.84
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876613	0	42	-1.0	-46.62	326.85	0.85	-45.77
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004876614	0	36	-1.0	-53.95	292.46	2.95	-51.00
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004876615	0	38	-1.0	-47.89	306.11	0.97	-46.92
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004876616	0	43	-1.0	-52.89	323.54	4.82	-48.07
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004876617	0	39	-1.0	-54.12	309.91	4.02	-50.10
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876618	0	42	-1.0	-53.32	322.25	3.05	-50.27
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004876619	0	43	-1.0	-51.33	332.71	5.15	-46.18
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004876620	0	40	-1.0	-47.83	312.17	1.84	-45.99
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004876621	0	43	-1.0	-50.86	326.46	5.21	-45.65
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004876622	0	43	-1.0	-51.69	327.59	4.77	-46.92
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004876623	0	42	-1.0	-46.29	325.66	3.46	-42.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004876624	0	34	-1.0	-54.12	282.46	1.11	-53.01
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004876625	0	43	-1.0	-47.54	326.17	2.45	-45.09
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004876626	0	44	-1.0	-50.15	317.56	4.62	-45.53
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CCOC	REAL250004876627	0	37	-1.0	-51.89	300.89	1.37	-50.52
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004876628	0	34	-1.0	-46.15	295.13	2.54	-43.61
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004876629	0	35	-1.0	-54.91	287.31	1.92	-52.99
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004876630	0	43	-1.0	-51.54	333.57	5.21	-46.33
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004876631	0	34	-1.0	-53.02	285.26	-0.31	-53.33
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004876632	0	38	-1.0	-51.64	311.37	0.31	-51.33
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004876633	0	36	-1.0	-53.34	295.90	2.72	-50.62
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004876634	0	40	-1.0	-63.29	312.95	1.20	-62.09
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004876635	0	39	-1.0	-50.26	309.88	-0.49	-50.75
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004876636	0	36	-1.0	-50.69	290.71	2.03	-48.66
CCCC(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876637	0	44	-1.0	-49.07	331.55	4.48	-44.59
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004876638	0	41	-1.0	-52.73	329.41	5.46	-47.27
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004876639	0	43	-1.0	-49.32	322.14	4.76	-44.56
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004876640	0	39	-1.0	-51.16	310.68	3.68	-47.48
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004876641	0	40	-1.0	-47.57	315.11	0.22	-47.35
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004876642	0	43	-1.0	-49.25	338.46	5.52	-43.73
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876643	0	42	-1.0	-46.13	315.81	3.91	-42.22
CCC(C)(C)CS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004876644	0	37	-1.0	-52.11	298.90	2.72	-49.39
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004876645	0	40	-1.0	-53.38	310.76	2.80	-50.58
C=C1CCC(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)CC1	REAL250004876646	0	43	-1.0	-49.33	328.49	4.70	-44.63
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004876647	0	40	-1.0	-50.36	321.90	3.92	-46.44
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004876648	0	43	-1.0	-50.25	322.32	3.42	-46.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004876649	0	43	-1.0	-50.97	324.15	4.96	-46.01
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004876650	0	40	-1.0	-50.41	308.64	4.66	-45.75
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004876651	0	39	-1.0	-56.26	319.68	3.17	-53.09
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004876652	0	43	-1.0	-50.62	326.27	4.65	-45.97
C#CCSCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876653	0	35	-1.0	-50.88	304.26	3.56	-47.32
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004876654	0	34	-1.0	-59.85	283.06	1.42	-58.43
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004876655	0	39	-1.0	-47.68	302.38	3.26	-44.42
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876656	0	43	-1.0	-47.50	335.95	3.05	-44.45
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004876657	0	35	-1.0	-47.57	288.95	2.11	-45.46
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004876658	0	37	-1.0	-45.83	304.90	1.87	-43.96
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004876659	0	40	-1.0	-52.76	309.76	4.31	-48.45
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004876660	0	40	-1.0	-60.16	328.44	4.65	-55.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004876661	0	43	-1.0	-49.27	325.95	4.85	-44.42
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004876662	0	40	-1.0	-50.58	309.35	4.03	-46.55
CCCCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)CC1	REAL250004876663	0	45	-1.0	-52.57	349.85	5.23	-47.34
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004876664	0	38	-1.0	-56.56	310.12	2.90	-53.66
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004876665	0	38	-1.0	-49.93	310.89	2.89	-47.04
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876666	0	42	-1.0	-47.04	325.50	4.28	-42.76
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876667	0	43	-1.0	-48.69	330.22	2.63	-46.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004876668	0	41	-1.0	-44.80	317.13	3.69	-41.11
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004876669	0	40	-1.0	-49.40	313.51	1.70	-47.70
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004876670	0	33	-1.0	-46.67	280.44	2.13	-44.54
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004876671	0	42	-1.0	-52.43	321.34	4.33	-48.10
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004876672	0	41	-1.0	-55.65	324.92	3.48	-52.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004876673	0	40	-1.0	-49.65	309.11	4.01	-45.64
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004876674	0	43	-1.0	-50.85	321.59	1.99	-48.86
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004876675	0	41	-1.0	-57.56	326.15	3.42	-54.14
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)C=N1	REAL250004876676	0	40	-1.0	-51.79	330.32	3.24	-48.55
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004876677	0	38	-1.0	-61.54	310.00	1.26	-60.28
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004876678	0	37	-1.0	-40.47	300.24	1.33	-39.14
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004876679	0	39	-1.0	-49.45	313.56	0.03	-49.42
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004876680	0	41	-1.0	-50.40	315.96	2.54	-47.86
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004876681	0	45	-1.0	-48.80	347.08	5.20	-43.60
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004876682	0	43	-1.0	-55.10	329.23	2.88	-52.22
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004876683	0	43	-1.0	-50.16	318.51	4.70	-45.46
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004876684	0	41	-1.0	-51.51	314.47	2.64	-48.87
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004876685	0	39	-1.0	-51.60	318.77	3.44	-48.16
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004876686	0	40	-1.0	-54.09	327.42	4.44	-49.65
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004876687	0	42	-1.0	-48.75	323.41	4.41	-44.34
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004876688	0	36	-1.0	-53.54	285.12	3.08	-50.46
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004876689	0	44	-1.0	-53.20	329.28	5.34	-47.86
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004876690	0	40	-1.0	-52.27	323.90	5.21	-47.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004876691	0	38	-1.0	-48.48	310.10	2.66	-45.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004876692	0	40	-1.0	-52.64	314.61	3.21	-49.43
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004876693	0	35	-1.0	-47.48	299.33	2.25	-45.23
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004876694	0	36	-1.0	-50.81	292.44	3.30	-47.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004876695	0	38	-1.0	-44.09	299.38	3.01	-41.08
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004876696	0	38	-1.0	-52.61	300.02	2.87	-49.74
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004876697	0	39	-1.0	-51.35	308.39	3.88	-47.47
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876698	0	42	-1.0	-48.46	331.38	4.48	-43.98
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004876699	0	34	-1.0	-44.54	285.47	2.92	-41.62
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004876700	0	42	-1.0	-49.51	331.34	1.99	-47.52
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004876701	0	37	-1.0	-50.22	304.55	2.88	-47.34
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004876702	0	34	-1.0	-57.02	281.44	2.77	-54.25
C=C(C)CCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876703	0	39	-1.0	-48.06	309.61	3.69	-44.37
CCC(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)C(C)C	REAL250004876704	0	44	-1.0	-47.38	324.36	4.85	-42.53
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004876705	0	37	-1.0	-50.93	315.44	2.58	-48.35
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004876706	0	42	-1.0	-50.32	321.94	4.23	-46.09
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004876707	0	38	-1.0	-47.14	310.35	2.90	-44.24
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004876708	0	41	-1.0	-51.60	317.78	2.63	-48.97
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004876709	0	40	-1.0	-45.67	314.85	1.79	-43.88
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004876710	0	37	-1.0	-52.50	298.85	4.07	-48.43
CCC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)OC=N1	REAL250004876711	0	38	-1.0	-50.36	308.18	0.03	-50.33
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004876712	0	35	-1.0	-54.83	294.34	1.69	-53.14
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004876713	0	45	-1.0	-51.03	336.35	4.43	-46.60
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004876714	0	42	-1.0	-48.02	334.32	3.99	-44.03
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004876715	0	36	-1.0	-50.08	287.32	3.11	-46.97
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004876716	0	41	-1.0	-50.60	329.97	3.57	-47.03
CCC(F)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876717	0	35	-1.0	-47.42	281.92	2.54	-44.88
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004876718	0	42	-1.0	-50.38	315.89	3.87	-46.51
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876719	0	40	-1.0	-58.87	318.70	3.33	-55.54
C#CC1(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)CCCC1	REAL250004876720	0	41	-1.0	-51.57	322.14	4.52	-47.05
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004876721	0	40	-1.0	-61.87	315.80	3.66	-58.21
CCC(CCOC)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876722	0	45	-1.0	-49.45	343.72	2.77	-46.68
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004876723	0	39	-1.0	-49.76	314.23	2.22	-47.54
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004876724	0	38	-1.0	-50.28	298.61	2.35	-47.93
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876725	0	40	-1.0	-54.88	316.62	4.93	-49.95
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004876726	0	36	-1.0	-48.99	291.63	-1.45	-50.44
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004876727	0	40	-1.0	-49.54	316.76	0.22	-49.32
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004876728	0	41	-1.0	-46.89	331.58	4.67	-42.22
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004876729	0	33	-1.0	-45.17	271.26	2.60	-42.57
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004876730	0	34	-1.0	-49.81	284.28	0.89	-48.92
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004876731	0	42	-1.0	-48.63	327.24	4.47	-44.16
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004876732	0	41	-1.0	-50.28	332.46	3.46	-46.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004876733	0	41	-1.0	-45.41	319.06	3.19	-42.22
CCCC(CC)CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876734	0	47	-1.0	-49.09	349.94	5.08	-44.01
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004876735	0	37	-1.0	-49.29	309.94	4.11	-45.18
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004876736	0	37	-1.0	-51.18	299.52	3.91	-47.27
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004876737	0	38	-1.0	-48.75	305.65	-0.95	-49.70
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004876738	0	36	-1.0	-51.90	301.91	1.72	-50.18
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004876739	0	39	-1.0	-47.57	311.01	3.75	-43.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004876740	0	39	-1.0	-47.75	313.83	4.09	-43.66
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004876741	0	35	-1.0	-47.75	286.34	-1.67	-49.42
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004876742	0	35	-1.0	-47.75	286.38	-1.68	-49.43
CCC(CC(=O)[N-]S(=O)(=O)CC(C)(C)CC)C1CC1	REAL250004876743	0	45	-1.0	-47.90	339.43	5.10	-42.80
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004876744	0	40	-1.0	-52.45	315.31	4.63	-47.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004876745	0	40	-1.0	-46.63	319.84	2.53	-44.10
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004876746	0	38	-1.0	-50.90	316.25	3.51	-47.39
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004876747	0	38	-1.0	-46.96	312.01	-0.12	-47.08
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004876748	0	39	-1.0	-56.17	304.15	3.60	-52.57
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004876749	0	45	-1.0	-51.50	336.92	4.73	-46.77
CCSC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876750	0	39	-1.0	-50.94	316.93	3.61	-47.33
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004876751	0	41	-1.0	-52.62	318.96	1.61	-51.01
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004876752	0	45	-1.0	-50.69	338.17	4.74	-45.95
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004876753	0	38	-1.0	-46.02	303.13	3.28	-42.74
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004876754	0	41	-1.0	-48.99	324.54	3.56	-45.43
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004876755	0	40	-1.0	-51.83	325.95	2.58	-49.25
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004876756	0	35	-1.0	-45.67	294.73	2.49	-43.18
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004876757	0	38	-1.0	-52.33	316.12	1.86	-50.47
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004876758	0	39	-1.0	-51.66	321.38	2.26	-49.40
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004876759	0	37	-1.0	-66.94	316.23	2.36	-64.58
CCN1C=NC(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)=N1	REAL250004876760	0	38	-1.0	-63.09	311.75	3.26	-59.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004876761	0	37	-1.0	-48.85	311.71	2.86	-45.99
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004876762	0	41	-1.0	-47.49	318.87	3.78	-43.71
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876763	0	36	-1.0	-46.39	305.28	3.57	-42.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004876764	0	45	-1.0	-49.77	340.59	5.07	-44.70
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004876765	0	45	-1.0	-48.65	345.18	5.35	-43.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004876766	0	45	0.0	-40.73	328.86	4.22	-36.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004876766	1	45	0.0	-52.91	335.08	4.04	-48.87
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876767	0	45	-1.0	-46.45	336.30	4.62	-41.83
CCC(CC(=O)[N-]S(=O)(=O)CC(C)(C)CC)OC	REAL250004876768	0	42	-1.0	-49.70	322.65	2.90	-46.80
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004876769	0	41	-1.0	-43.33	319.51	3.14	-40.19
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004876770	0	42	-1.0	-51.02	326.32	4.50	-46.52
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004876771	0	41	-1.0	-56.42	325.07	3.45	-52.97
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004876772	0	41	-1.0	-48.49	319.90	2.15	-46.34
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004876773	0	38	-1.0	-52.58	298.08	1.67	-50.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004876774	0	40	-1.0	-49.52	307.97	4.16	-45.36
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004876775	0	38	-1.0	-48.89	304.60	2.87	-46.02
C#CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)CCCC1	REAL250004876776	0	44	-1.0	-52.02	338.43	5.75	-46.27
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004876777	0	45	-1.0	-50.41	342.45	4.96	-45.45
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004876778	0	37	-1.0	-47.42	303.60	2.71	-44.71
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004876779	0	39	-1.0	-41.81	311.41	3.12	-38.69
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004876780	0	40	-1.0	-52.27	323.90	5.21	-47.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004876781	0	41	-1.0	-52.56	320.04	2.17	-50.39
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004876782	0	39	-1.0	-46.59	308.18	3.69	-42.90
CCSCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876783	0	36	-1.0	-49.74	298.48	3.03	-46.71
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004876784	0	40	-1.0	-53.79	311.35	2.97	-50.82
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)=C1	REAL250004876785	0	38	-1.0	-55.41	318.84	5.31	-50.10
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004876786	0	41	-1.0	-53.46	314.31	2.25	-51.21
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004876787	0	40	-1.0	-49.74	319.41	4.46	-45.28
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004876788	0	40	-1.0	-45.78	319.87	3.85	-41.93
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004876789	0	43	-1.0	-49.19	325.80	4.86	-44.33
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004876790	0	43	-1.0	-49.66	328.81	4.78	-44.88
CC[C@H](CC(=O)[N-]S(=O)(=O)CC(C)(C)CC)C(C)C	REAL250004876791	0	47	-1.0	-48.72	342.32	4.70	-44.02
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004876792	0	40	-1.0	-50.00	307.55	4.41	-45.59
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004876793	0	41	-1.0	-52.83	324.12	2.59	-50.24
CCC=CC=CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876794	0	40	-1.0	-51.19	323.80	4.52	-46.67
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004876795	0	40	-1.0	-49.29	309.99	4.24	-45.05
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004876796	0	41	-1.0	-49.35	325.04	4.18	-45.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004876797	0	36	-1.0	-50.02	292.83	1.26	-48.76
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004876798	0	37	-1.0	-50.42	304.84	1.13	-49.29
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004876799	0	38	-1.0	-49.69	308.34	1.02	-48.67
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004876800	0	37	-1.0	-53.55	299.53	3.81	-49.74
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004876801	0	34	-1.0	-52.54	289.49	1.48	-51.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004876802	0	37	-1.0	-51.15	306.27	0.75	-50.40
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004876803	0	43	-1.0	-49.67	325.85	5.01	-44.66
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004876804	0	38	-1.0	-51.02	298.65	1.90	-49.12
C=CC1(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)CCC1	REAL250004876805	0	40	-1.0	-51.54	308.99	4.31	-47.23
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004876806	0	41	-1.0	-49.16	314.01	2.13	-47.03
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004876807	0	40	-1.0	-52.20	312.58	4.33	-47.87
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004876808	0	39	-1.0	-49.88	318.93	3.47	-46.41
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004876809	0	34	-1.0	-49.59	282.56	2.04	-47.55
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004876810	0	43	-1.0	-46.87	326.55	2.33	-44.54
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004876811	0	36	-1.0	-51.44	286.89	1.69	-49.75
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004876812	0	40	-1.0	-51.12	303.24	4.10	-47.02
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004876813	0	38	-1.0	-56.83	308.92	2.89	-53.94
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004876814	0	43	-1.0	-53.78	330.59	3.26	-50.52
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004876815	0	39	-1.0	-60.76	314.77	2.26	-58.50
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC(C)(C)CC)C2	REAL250004876816	0	44	-1.0	-49.63	343.10	5.39	-44.24
CCCOCCCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876817	0	45	-1.0	-49.71	352.47	3.31	-46.40
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004876818	0	41	-1.0	-56.07	326.31	2.69	-53.38
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004876819	0	40	-1.0	-55.86	321.69	4.13	-51.73
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004876820	0	43	-1.0	-49.47	321.20	3.29	-46.18
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004876821	0	40	-1.0	-59.24	315.51	3.80	-55.44
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004876822	0	43	-1.0	-49.40	334.23	5.16	-44.24
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876823	0	47	-1.0	-49.56	349.50	4.93	-44.63
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004876824	0	33	-1.0	-47.69	277.48	2.66	-45.03
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004876825	0	33	-1.0	-47.69	277.47	2.65	-45.04
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004876826	0	40	-1.0	-52.77	313.90	4.36	-48.41
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004876827	0	36	-1.0	-55.05	292.32	2.95	-52.10
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004876828	0	39	-1.0	-48.23	306.39	3.77	-44.46
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004876829	0	40	-1.0	-45.57	310.90	1.76	-43.81
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004876830	0	38	-1.0	-48.15	298.23	1.51	-46.64
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004876831	0	39	-1.0	-49.37	296.67	3.85	-45.52
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004876832	0	39	-1.0	-48.72	317.94	4.05	-44.67
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004876833	0	40	-1.0	-51.55	306.47	1.64	-49.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004876834	0	40	-1.0	-56.31	319.12	5.47	-50.84
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004876835	0	36	-1.0	-47.80	291.49	3.42	-44.38
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004876836	0	36	-1.0	-41.22	302.81	2.26	-38.96
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004876837	0	42	-1.0	-49.93	329.97	3.79	-46.14
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004876838	0	41	-1.0	-51.88	320.53	3.43	-48.45
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004876839	0	43	-1.0	-51.02	324.18	4.56	-46.46
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004876840	0	43	-1.0	-52.50	326.60	5.00	-47.50
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004876841	0	41	-1.0	-48.16	319.49	3.81	-44.35
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004876842	0	35	-1.0	-53.62	288.92	3.58	-50.04
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004876843	0	43	-1.0	-45.42	331.07	0.45	-44.97
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004876844	0	45	0.0	-55.60	339.11	4.17	-51.43
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004876845	0	41	-1.0	-48.98	317.61	3.51	-45.47
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004876846	0	41	-1.0	-45.48	327.08	4.41	-41.07
C#CCOCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876847	0	35	-1.0	-53.19	294.31	2.47	-50.72
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250004876848	0	35	-1.0	-51.45	287.33	3.63	-47.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004876849	0	34	-1.0	-47.23	278.85	-1.83	-49.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004876850	0	33	-1.0	-48.43	291.38	2.64	-45.79
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004876851	0	41	-1.0	-52.24	311.53	4.66	-47.58
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004876852	0	40	-1.0	-51.18	315.96	4.44	-46.74
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004876853	0	40	-1.0	-61.00	319.94	4.11	-56.89
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004876854	0	35	-1.0	-50.48	290.71	-0.54	-51.02
CC1=NN(CCS(=O)(=O)[N-]C(=O)C2CC2)C(=O)O1	REAL250004876855	0	30	-1.0	-52.94	284.19	-1.83	-54.77
CC1=NN(CCS(=O)(=O)[N-]C(=O)CC(C)C)C(=O)O1	REAL250004876856	0	35	-1.0	-51.18	311.89	-1.27	-52.45
CC1=NN(CCS(=O)(=O)[N-]C(=O)C2CCC2)C(=O)O1	REAL250004876857	0	33	-1.0	-52.90	300.40	-1.33	-54.23
CCOCC(=O)[N-]S(=O)(=O)CCN1N=C(C)OC1=O	REAL250004876858	0	33	-1.0	-54.11	308.25	-2.39	-56.50
CC(C)=CC(=O)[N-]S(=O)(=O)CCN1N=C(C)OC1=O	REAL250004876859	0	33	-1.0	-53.67	303.16	-1.35	-55.02
CC1=NN(CCS(=O)(=O)[N-]C(=O)C2CC2C)C(=O)O1	REAL250004876860	0	33	-1.0	-53.55	305.57	-1.15	-54.70
CSCC(=O)[N-]S(=O)(=O)CCN1N=C(C)OC1=O	REAL250004876861	0	30	-1.0	-52.55	296.73	-2.18	-54.73
CCC(C)C(=O)[N-]S(=O)(=O)CCN1N=C(C)OC1=O	REAL250004876862	0	35	-1.0	-52.14	312.34	-1.31	-53.45
CC1=NN(CCS(=O)(=O)[N-]C(=O)C(C)(C)C)C(=O)O1	REAL250004876863	0	35	-1.0	-52.39	314.10	-1.40	-53.79
CC1=NN(CCS(=O)(=O)[N-]C(=O)C(C)C)C(=O)O1	REAL250004876864	0	32	-1.0	-51.68	294.22	-1.94	-53.62
CCCCC(=O)[N-]S(=O)(=O)CCN1N=C(C)OC1=O	REAL250004876865	0	35	-1.0	-51.48	316.67	-1.06	-52.54
CCCC(=O)[N-]S(=O)(=O)CCN1N=C(C)OC1=O	REAL250004876866	0	32	-1.0	-51.35	295.17	-1.84	-53.19
CC1=NN(CCS(=O)(=O)[N-]C(=O)CC2CC2)C(=O)O1	REAL250004876867	0	33	-1.0	-51.99	304.61	-1.08	-53.07
COC(C)C(=O)[N-]S(=O)(=O)CCN1N=C(C)OC1=O	REAL250004876868	0	33	-1.0	-54.37	306.38	-2.59	-56.96
COC(C)C(=O)[N-]S(=O)(=O)CCN1N=C(C)OC1=O	REAL250004876869	0	33	-1.0	-54.37	306.38	-2.59	-56.96
C=CCCC(=O)[N-]S(=O)(=O)CCN1N=C(C)OC1=O	REAL250004876870	0	33	-1.0	-51.07	307.98	-1.28	-52.35
CCC=CC(=O)[N-]S(=O)(=O)CCN1N=C(C)OC1=O	REAL250004876871	0	33	-1.0	-53.71	308.34	-1.23	-54.94
CC=C(C)C(=O)[N-]S(=O)(=O)CCN1N=C(C)OC1=O	REAL250004876872	0	33	-1.0	-54.85	304.10	-1.23	-56.08
CC1=NN(CCS(=O)(=O)[N-]C(=O)C2(C)CC2)C(=O)O1	REAL250004876873	0	33	-1.0	-53.55	303.89	-1.15	-54.70
CC1=NN(CCS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(=O)O1	REAL250004876874	0	33	-1.0	-53.55	305.56	-1.15	-54.70
CC1=NN(CCS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C(=O)O1	REAL250004876875	0	33	-1.0	-53.54	305.57	-1.16	-54.70
CCC(=O)[N-]S(=O)(=O)CCN1N=C(C)OC1=O	REAL250004876876	0	29	-1.0	-50.95	273.67	-2.61	-53.56
CC1=NN(CCS(=O)(=O)[N-]C(=O)C2(F)CC2)C(=O)O1	REAL250004876877	0	30	-1.0	-51.05	290.85	-1.77	-52.82
CC1=NN(CCS(=O)(=O)[N-]C(=O)C(C)CF)C(=O)O1	REAL250004876878	0	32	-1.0	-47.13	300.20	-1.83	-48.96
CCC(F)C(=O)[N-]S(=O)(=O)CCN1N=C(C)OC1=O	REAL250004876879	0	32	-1.0	-50.77	301.64	-1.79	-52.56
CC1=NN(CCS(=O)(=O)[N-]C(=O)C2CC2F)C(=O)O1	REAL250004876880	0	30	-1.0	-57.11	290.40	-1.76	-58.87
CC1=NN(CCS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C(=O)O1	REAL250004876881	0	33	-1.0	-53.55	305.56	-1.15	-54.70
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCN1N=C(C)OC1=O	REAL250004876882	0	33	-1.0	-54.37	306.61	-2.64	-57.01
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCN1N=C(C)OC1=O	REAL250004876883	0	32	-1.0	-54.68	307.06	-0.71	-55.39
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004876884	0	25	-1.0	-45.85	262.39	-1.20	-47.05
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004876885	0	32	-1.0	-52.95	298.96	-0.77	-53.72
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004876886	0	31	-1.0	-45.82	296.71	0.61	-45.21
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004876887	0	32	-1.0	-47.44	278.54	-1.97	-49.41
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004876888	0	31	-1.0	-50.85	295.62	0.62	-50.23
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=CNN=C2C)O1	REAL250004876889	0	32	-1.0	-50.79	299.81	0.40	-50.39
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004876890	0	29	-1.0	-48.75	283.78	0.68	-48.07
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004876891	0	31	-1.0	-46.75	291.74	0.95	-45.80
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004876892	0	37	-1.0	-47.18	305.17	1.17	-46.01
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C(C)S1	REAL250004876893	0	31	-1.0	-50.00	294.11	0.74	-49.26
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004876894	0	34	-1.0	-48.11	306.73	1.56	-46.55
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004876895	0	31	-1.0	-49.25	289.64	1.01	-48.24
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C=N1	REAL250004876896	0	31	-1.0	-45.88	290.03	-2.99	-48.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004876897	0	35	-1.0	-48.98	291.14	0.74	-48.24
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004876898	0	28	-1.0	-50.73	275.46	0.81	-49.92
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004876899	0	28	-1.0	-45.45	269.35	0.36	-45.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004876900	0	28	-1.0	-45.62	279.67	0.82	-44.80
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004876901	0	27	-1.0	-48.19	257.90	-1.48	-49.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004876902	0	28	-1.0	-46.58	275.56	-0.01	-46.59
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004876903	0	25	-1.0	-50.69	245.37	-1.81	-52.50
CC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)SC=C1	REAL250004876904	0	28	-1.0	-48.98	271.01	-0.10	-49.08
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)S1	REAL250004876905	0	28	-1.0	-49.97	275.93	0.01	-49.96
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004876906	0	28	-1.0	-48.33	279.68	0.80	-47.53
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004876907	0	29	-1.0	-50.28	277.90	-0.42	-50.70
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C=C1	REAL250004876908	0	32	-1.0	-49.77	292.36	-0.39	-50.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004876909	0	28	-1.0	-54.80	267.48	0.37	-54.43
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004876910	0	28	-1.0	-50.96	262.92	0.29	-50.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004876911	0	34	-1.0	-46.97	306.72	1.69	-45.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004876912	0	34	-1.0	-47.76	287.49	0.44	-47.32
CCCCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876913	0	33	-1.0	-46.36	289.81	0.23	-46.13
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004876914	0	25	-1.0	-50.01	254.09	-0.86	-50.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004876915	0	28	-1.0	-49.82	263.69	-1.01	-50.83
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004876916	0	32	-1.0	-48.34	280.68	0.44	-47.90
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004876917	0	25	-1.0	-50.91	245.66	-1.82	-52.73
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004876918	0	32	-1.0	-53.03	292.43	-0.41	-53.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004876919	0	29	-1.0	-45.11	283.76	0.69	-44.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004876920	0	31	-1.0	-47.71	268.38	-0.22	-47.93
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004876921	0	31	-1.0	-49.98	278.94	0.96	-49.02
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004876922	0	34	-1.0	-50.50	300.39	1.63	-48.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004876923	0	34	-1.0	-52.09	305.76	1.62	-50.47
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004876924	0	37	-1.0	-46.79	311.02	1.28	-45.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004876925	0	28	-1.0	-48.96	269.36	0.36	-48.60
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004876926	0	31	-1.0	-45.04	291.74	0.95	-44.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004876927	0	25	-1.0	-49.22	254.14	-0.78	-50.00
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004876928	0	33	-1.0	-44.97	278.51	-0.21	-45.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004876929	0	31	-1.0	-50.65	282.88	-1.55	-52.20
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004876930	0	34	-1.0	-44.99	308.96	-1.32	-46.31
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1	REAL250004876931	0	30	-1.0	-54.55	280.36	-1.00	-55.55
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C=C1	REAL250004876932	0	34	-1.0	-50.68	305.84	1.74	-48.94
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004876933	0	34	-1.0	-50.02	300.39	1.64	-48.38
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004876934	0	31	-1.0	-50.88	290.75	0.92	-49.96
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1	REAL250004876935	0	31	-1.0	-51.65	284.36	0.96	-50.69
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004876936	0	34	-1.0	-52.17	301.32	1.50	-50.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004876937	0	40	-1.0	-46.52	327.51	1.86	-44.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004876938	0	33	-1.0	-46.53	285.88	-0.04	-46.57
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004876939	0	28	-1.0	-49.93	267.33	-2.03	-51.96
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004876940	0	32	-1.0	-47.27	279.32	0.34	-46.93
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C(C)O1	REAL250004876941	0	31	-1.0	-50.19	285.60	-0.18	-50.37
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004876942	0	34	-1.0	-48.25	302.08	1.37	-46.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004876943	0	31	-1.0	-57.10	289.47	-0.50	-57.60
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004876944	0	26	-1.0	-49.53	269.19	-1.03	-50.56
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004876945	0	29	-1.0	-51.17	267.01	0.13	-51.04
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876946	0	29	-1.0	-43.26	274.81	-5.00	-48.26
CSC(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876947	0	28	-1.0	-48.50	266.93	-1.10	-49.60
CCSCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876948	0	31	-1.0	-44.57	291.52	0.02	-44.55
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)O1	REAL250004876949	0	31	-1.0	-51.12	288.76	-0.21	-51.33
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004876950	0	31	-1.0	-45.46	287.39	-0.90	-46.36
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C=NN1C	REAL250004876951	0	34	-1.0	-51.08	305.18	-0.82	-51.90
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004876952	0	31	-1.0	-45.19	287.47	-2.10	-47.29
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004876953	0	35	-1.0	-48.47	303.23	-1.01	-49.48
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004876954	0	30	-1.0	-48.23	270.43	-2.71	-50.94
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004876955	0	30	-1.0	-44.93	279.43	-0.42	-45.35
COCCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876956	0	31	-1.0	-48.03	280.49	-2.27	-50.30
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876957	0	31	-1.0	-49.53	280.12	-1.06	-50.59
CCOCCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876958	0	34	-1.0	-47.98	302.34	-1.30	-49.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004876959	0	34	-1.0	-44.98	301.12	-1.32	-46.30
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876960	0	32	-1.0	-52.65	295.56	-2.11	-54.76
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876961	0	29	-1.0	-55.46	268.30	-1.24	-56.70
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004876962	0	28	-1.0	-41.17	279.90	-0.49	-41.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004876963	0	32	-1.0	-47.47	297.70	-0.97	-48.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004876964	0	32	-1.0	-49.39	291.56	-0.17	-49.56
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004876965	0	31	-1.0	-51.10	284.35	0.97	-50.13
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004876966	0	34	-1.0	-47.18	288.52	0.53	-46.65
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CC=C1	REAL250004876967	0	34	-1.0	-50.62	295.82	1.51	-49.11
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004876968	0	28	-1.0	-46.14	275.31	-0.17	-46.31
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876969	0	39	-1.0	-46.17	322.84	2.00	-44.17
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876970	0	33	-1.0	-46.10	279.84	0.47	-45.63
CCCCCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876971	0	36	-1.0	-46.20	311.31	1.01	-45.19
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876972	0	31	-1.0	-53.63	285.82	-3.77	-57.40
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004876973	0	32	-1.0	-52.24	281.41	-1.04	-53.28
COCCSCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876974	0	32	-1.0	-46.22	303.52	-1.70	-47.92
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876975	0	32	-1.0	-46.48	291.40	-1.42	-47.90
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004876976	0	29	-1.0	-42.77	269.33	-1.05	-43.82
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876977	0	32	-1.0	-42.72	288.12	-0.36	-43.08
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876978	0	31	-1.0	-45.54	284.54	-3.58	-49.12
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)O1	REAL250004876979	0	28	-1.0	-51.16	267.28	-0.99	-52.15
C=CCSCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876980	0	29	-1.0	-47.41	282.65	-0.22	-47.63
CC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)OC=C1	REAL250004876981	0	28	-1.0	-51.03	263.26	-1.13	-52.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004876982	0	34	-1.0	-53.11	308.90	0.35	-52.76
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)N1C	REAL250004876983	0	32	-1.0	-51.64	286.32	0.61	-51.03
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)O1	REAL250004876984	0	32	-1.0	-51.85	300.94	-1.93	-53.78
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004876985	0	31	-1.0	-47.22	285.40	1.03	-46.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004876986	0	32	-1.0	-45.49	295.94	-1.34	-46.83
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C(C)N1C	REAL250004876987	0	35	-1.0	-56.64	307.34	0.77	-55.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004876988	0	31	-1.0	-46.76	287.48	-0.20	-46.96
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004876989	0	31	-1.0	-46.08	296.95	0.78	-45.30
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004876990	0	30	-1.0	-46.15	284.05	-0.97	-47.12
CC1=NNC=C1S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004876991	0	35	-1.0	-49.82	304.58	0.31	-49.51
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876992	0	34	-1.0	-45.20	304.84	-2.77	-47.97
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004876993	0	31	-1.0	-46.51	287.72	-1.14	-47.65
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876994	0	31	-1.0	-55.00	282.90	-2.04	-57.04
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004876995	0	31	-1.0	-47.90	288.12	-0.15	-48.05
CCCCSCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876996	0	34	-1.0	-47.16	312.84	0.80	-46.36
CSCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004876997	0	28	-1.0	-44.33	270.05	-0.86	-45.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004876998	0	34	-1.0	-48.24	304.71	0.33	-47.91
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004876999	0	33	-1.0	-47.56	302.46	-0.35	-47.91
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877000	0	33	-1.0	-46.45	305.54	-0.22	-46.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004877001	0	25	-1.0	-43.80	268.84	-0.30	-44.10
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)S1	REAL250004877002	0	31	-1.0	-49.83	297.45	0.80	-49.03
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877003	0	32	-1.0	-56.38	290.25	0.86	-55.52
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877004	0	39	-1.0	-46.10	332.81	1.79	-44.31
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004877005	0	34	-1.0	-45.27	306.31	-1.56	-46.83
CCCSCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877006	0	31	-1.0	-47.41	291.34	0.02	-47.39
CC(=CC(=O)[N-]S(=O)(=O)C1=CNN=C1C)C1CC1	REAL250004877007	0	32	-1.0	-48.48	282.24	0.64	-47.84
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=CC=N1	REAL250004877008	0	31	-1.0	-48.10	290.31	-3.00	-51.10
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004877009	0	30	-1.0	-59.70	286.48	-5.21	-64.91
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004877010	0	36	-1.0	-49.05	310.81	1.94	-47.11
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004877011	0	32	-1.0	-49.97	280.75	0.51	-49.46
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004877012	0	31	-1.0	-46.54	283.83	-0.98	-47.52
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004877013	0	34	-1.0	-48.94	309.54	-0.53	-49.47
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877014	0	34	-1.0	-49.88	296.60	-0.40	-50.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004877015	0	37	-1.0	-49.70	321.72	0.42	-49.28
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877016	0	34	-1.0	-48.09	297.83	0.75	-47.34
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CNN=C2C)S1	REAL250004877017	0	31	-1.0	-47.47	297.44	0.79	-46.68
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)SC=C1	REAL250004877018	0	31	-1.0	-49.26	291.50	0.62	-48.64
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004877019	0	27	-1.0	-61.22	266.85	-5.06	-66.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004877020	0	35	-1.0	-49.84	311.54	0.55	-49.29
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004877021	0	34	-1.0	-46.23	293.21	0.72	-45.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004877022	0	40	-1.0	-47.35	315.59	1.41	-45.94
CC1=NNC=C1S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004877023	0	31	-1.0	-49.23	280.17	-1.02	-50.25
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004877024	0	38	-1.0	-46.18	323.75	2.17	-44.01
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877025	0	32	-1.0	-48.59	294.20	-0.39	-48.98
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004877026	0	31	-1.0	-64.49	287.14	-1.88	-66.37
COCCOCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877027	0	35	-1.0	-46.79	314.47	-2.80	-49.59
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004877028	0	29	-1.0	-44.02	265.85	-4.52	-48.54
CCCOCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877029	0	31	-1.0	-48.88	281.39	-0.95	-49.83
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877030	0	37	-1.0	-49.34	323.11	0.51	-48.83
CC1=NNC=C1S(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004877031	0	37	-1.0	-48.66	320.46	0.34	-48.32
COCCCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877032	0	34	-1.0	-46.07	301.99	-1.48	-47.55
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877033	0	35	-1.0	-49.01	314.42	0.29	-48.72
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)S1	REAL250004877034	0	27	-1.0	-48.52	271.05	-1.93	-50.45
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004877035	0	28	-1.0	-52.33	281.68	-1.42	-53.75
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877036	0	31	-1.0	-49.10	279.34	-1.18	-50.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004877037	0	28	-1.0	-45.82	261.88	-1.56	-47.38
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004877038	0	28	-1.0	-44.83	272.77	-0.07	-44.90
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004877039	0	31	-1.0	-50.00	288.14	-1.33	-51.33
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877040	0	34	-1.0	-46.63	305.64	-0.13	-46.76
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1	REAL250004877041	0	34	-1.0	-48.38	306.74	1.55	-46.83
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877042	0	33	-1.0	-47.89	279.97	-0.42	-48.31
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004877043	0	37	-1.0	-47.76	298.63	0.93	-46.83
COC(C)CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877044	0	31	-1.0	-48.22	278.13	-1.48	-49.70
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004877045	0	35	-1.0	-46.55	292.34	-1.57	-48.12
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004877046	0	40	-1.0	-46.98	326.01	1.78	-45.20
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877047	0	36	-1.0	-46.10	303.27	0.69	-45.41
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004877048	0	39	-1.0	-46.19	320.42	1.20	-44.99
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004877049	0	31	-1.0	-54.93	288.90	1.04	-53.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004877050	0	32	-1.0	-45.68	278.50	-1.95	-47.63
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004877051	0	24	-1.0	-52.91	248.66	-2.91	-55.82
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004877052	0	38	-1.0	-48.31	309.97	1.47	-46.84
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877053	0	31	-1.0	-49.40	276.33	0.08	-49.32
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004877054	0	34	-1.0	-53.40	309.22	-0.35	-53.75
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004877055	0	27	-1.0	-51.83	259.78	-4.45	-56.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004877056	0	34	-1.0	-48.65	287.69	0.29	-48.36
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004877057	0	31	-1.0	-67.44	286.31	-0.60	-68.04
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004877058	0	24	-1.0	-51.77	240.21	-5.30	-57.07
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877059	0	32	-1.0	-49.48	296.95	-4.37	-53.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004877060	0	35	-1.0	-47.64	301.21	1.11	-46.53
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004877061	0	39	-1.0	-46.66	323.55	1.13	-45.53
CCC(CC(=O)[N-]S(=O)(=O)C1=CNN=C1C)C(C)C	REAL250004877062	0	39	-1.0	-46.87	313.52	0.89	-45.98
COCC(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877063	0	31	-1.0	-44.83	278.70	-2.34	-47.17
C=CCOCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877064	0	29	-1.0	-48.94	272.79	-1.18	-50.12
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004877065	0	31	-1.0	-45.96	289.64	1.00	-44.96
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004877066	0	36	-1.0	-48.91	313.37	-0.60	-49.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004877067	0	31	-1.0	-50.89	285.49	-1.42	-52.31
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C=N1	REAL250004877068	0	31	-1.0	-50.08	288.87	-1.16	-51.24
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C=N1	REAL250004877069	0	30	-1.0	-43.52	284.96	-5.02	-48.54
CCCCOCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877070	0	34	-1.0	-48.72	302.89	-0.17	-48.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004877071	0	35	-1.0	-45.98	296.23	-1.23	-47.21
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877072	0	31	-1.0	-44.79	288.46	-0.30	-45.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004877073	0	32	-1.0	-49.35	290.59	1.43	-47.92
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004877074	0	37	-1.0	-47.97	308.33	1.05	-46.92
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004877075	0	31	-1.0	-46.43	278.43	0.23	-46.20
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004877076	0	33	-1.0	-52.77	299.68	-3.07	-55.84
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004877077	0	33	-1.0	-46.36	279.88	-0.24	-46.60
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004877078	0	32	-1.0	-45.12	286.88	0.18	-44.94
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004877079	0	34	-1.0	-56.96	306.81	-0.70	-57.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004877080	0	40	-1.0	-47.16	318.98	1.56	-45.60
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004877081	0	36	-1.0	-45.51	291.79	0.12	-45.39
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004877082	0	40	-1.0	-48.36	327.54	1.86	-46.50
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877083	0	31	-1.0	-50.32	271.76	-1.57	-51.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004877084	0	33	-1.0	-45.05	278.91	-1.78	-46.83
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877085	0	33	-1.0	-47.19	285.49	-0.05	-47.24
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004877086	0	30	-1.0	-53.14	277.98	-3.04	-56.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004877087	0	31	-1.0	-47.24	294.21	0.61	-46.63
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004877088	0	36	-1.0	-46.70	302.05	0.35	-46.35
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004877089	0	29	-1.0	-47.19	260.86	-0.32	-47.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004877090	0	31	-1.0	-46.86	293.33	0.43	-46.43
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)N=CO1	REAL250004877091	0	30	-1.0	-52.25	279.70	-3.69	-55.94
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004877092	0	38	-1.0	-48.40	322.43	1.79	-46.61
CSCCCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877093	0	34	-1.0	-45.72	313.05	0.68	-45.04
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004877094	0	32	-1.0	-46.68	279.53	-2.05	-48.73
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004877095	0	37	-1.0	-48.08	301.80	0.89	-47.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004877096	0	40	-1.0	-48.41	308.86	1.32	-47.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004877097	0	31	-1.0	-49.96	286.15	0.09	-49.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004877098	0	31	-1.0	-47.87	290.77	1.03	-46.84
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004877099	0	31	-1.0	-47.19	273.23	-0.03	-47.22
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877100	0	36	-1.0	-45.09	292.73	0.27	-44.82
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=CNN=C2C)O1	REAL250004877101	0	34	-1.0	-51.19	308.06	0.91	-50.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004877102	0	40	-1.0	-46.58	332.52	2.05	-44.53
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004877103	0	30	-1.0	-47.69	274.17	-0.81	-48.50
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004877104	0	37	-1.0	-47.90	305.51	1.02	-46.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004877105	0	31	-1.0	-54.53	288.90	1.05	-53.48
CCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CC1	REAL250004877106	0	31	-1.0	-49.23	280.06	-0.18	-49.41
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877107	0	28	-1.0	-49.22	270.98	-0.17	-49.39
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004877108	0	26	-1.0	-43.58	275.75	-0.21	-43.79
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)O1	REAL250004877109	0	31	-1.0	-51.84	285.14	-0.31	-52.15
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004877110	0	34	-1.0	-46.68	295.05	0.75	-45.93
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877111	0	35	-1.0	-48.07	315.25	-0.72	-48.79
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004877112	0	27	-1.0	-48.74	253.08	-2.23	-50.97
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004877113	0	27	-1.0	-41.72	264.95	-0.94	-42.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004877114	0	31	-1.0	-47.52	275.16	0.00	-47.52
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004877115	0	40	-1.0	-47.01	316.88	1.55	-45.46
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004877116	0	34	-1.0	-51.56	307.08	-0.78	-52.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004877117	0	31	-1.0	-47.61	287.46	-0.36	-47.97
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004877118	0	39	-1.0	-48.19	314.42	0.85	-47.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004877119	0	30	-1.0	-53.34	274.83	-0.93	-54.27
CCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCC1	REAL250004877120	0	34	-1.0	-49.50	288.44	0.22	-49.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004877121	0	37	-1.0	-48.39	305.25	0.90	-47.49
CCOCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877122	0	31	-1.0	-44.74	280.84	-2.06	-46.80
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004877123	0	35	-1.0	-47.79	300.77	-1.32	-49.11
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004877124	0	26	-1.0	-46.63	275.06	-0.40	-47.03
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004877125	0	31	-1.0	-48.58	270.57	-0.27	-48.85
C=CCCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877126	0	31	-1.0	-46.37	281.12	0.01	-46.36
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=CNN=C2C)O1	REAL250004877127	0	34	-1.0	-47.11	309.39	0.62	-46.49
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=N1	REAL250004877128	0	31	-1.0	-51.55	290.95	-3.09	-54.64
CC1=NNC=C1S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004877129	0	33	-1.0	-48.56	295.32	-2.31	-50.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004877130	0	35	-1.0	-49.05	298.32	1.20	-47.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004877131	0	28	-1.0	-42.70	265.25	-0.65	-43.35
CCCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CC1	REAL250004877132	0	34	-1.0	-49.71	299.68	0.63	-49.08
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877133	0	39	-1.0	-49.33	311.84	0.54	-48.79
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004877134	0	29	-1.0	-50.20	263.36	-0.22	-50.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004877135	0	29	-1.0	-55.48	272.09	-0.20	-55.68
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004877136	0	29	-1.0	-49.99	264.49	-0.10	-50.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004877137	0	35	-1.0	-50.46	299.43	-0.16	-50.62
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004877138	0	32	-1.0	-50.07	280.02	-1.94	-52.01
CCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)COC1	REAL250004877139	0	32	-1.0	-48.84	280.49	-2.19	-51.03
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877140	0	34	-1.0	-47.27	296.48	-1.62	-48.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004877141	0	34	-1.0	-46.26	303.57	0.05	-46.21
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004877142	0	30	-1.0	-47.78	280.16	-0.90	-48.68
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004877143	0	40	-1.0	-47.82	321.46	1.33	-46.49
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877144	0	34	-1.0	-49.70	296.89	1.67	-48.03
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004877145	0	32	-1.0	-47.43	284.33	-3.54	-50.97
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CNN=C2C)=N1	REAL250004877146	0	32	-1.0	-44.16	298.30	-2.72	-46.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004877147	0	30	-1.0	-47.61	274.19	-0.85	-48.46
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877148	0	34	-1.0	-47.98	289.51	0.54	-47.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004877149	0	32	-1.0	-48.99	283.14	0.62	-48.37
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877150	0	36	-1.0	-46.84	295.91	0.44	-46.40
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004877151	0	27	-1.0	-43.82	264.34	-1.43	-45.25
CCCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCC1	REAL250004877152	0	37	-1.0	-50.14	312.94	1.02	-49.12
CCC(=CC(=O)[N-]S(=O)(=O)C1=CNN=C1C)CC	REAL250004877153	0	34	-1.0	-47.84	295.09	0.70	-47.14
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1	REAL250004877154	0	30	-1.0	-48.61	279.38	-0.86	-49.47
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004877155	0	37	-1.0	-47.05	309.06	1.16	-45.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004877156	0	35	-1.0	-49.59	301.59	1.14	-48.45
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004877157	0	34	-1.0	-49.14	289.54	0.36	-48.78
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004877158	0	29	-1.0	-43.27	268.16	-0.49	-43.76
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004877159	0	30	-1.0	-50.66	280.72	-0.90	-51.56
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004877159	1	30	-1.0	-52.23	281.34	-1.30	-53.53
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004877160	0	31	-1.0	-47.71	271.79	-0.22	-47.93
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004877161	0	31	-1.0	-52.19	286.90	-0.38	-52.57
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877162	0	33	-1.0	-44.72	297.12	-0.79	-45.51
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877163	0	35	-1.0	-47.83	309.32	0.89	-46.94
CSC=CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877164	0	26	-1.0	-47.53	260.97	-1.19	-48.72
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)O1	REAL250004877165	0	35	-1.0	-51.31	303.57	0.09	-51.22
CCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCCC1	REAL250004877166	0	37	-1.0	-47.38	301.01	1.61	-45.77
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004877167	0	40	-1.0	-48.48	321.96	1.67	-46.81
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(F)C(C)=CC=C1	REAL250004877168	0	31	-1.0	-55.64	287.81	1.00	-54.64
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877169	0	33	-1.0	-53.22	292.83	-0.22	-53.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004877170	0	35	-1.0	-47.45	307.14	1.50	-45.95
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004877171	0	31	-1.0	-47.74	274.25	-0.15	-47.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004877172	0	30	-1.0	-53.73	280.23	-0.97	-54.70
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CNN=C2C)O1	REAL250004877173	0	31	-1.0	-49.83	288.00	-0.16	-49.99
CCCC(C(=O)[N-]S(=O)(=O)C1=CNN=C1C)C(C)C	REAL250004877174	0	39	-1.0	-46.36	317.49	1.79	-44.57
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004877175	0	35	-1.0	-51.16	307.52	1.62	-49.54
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877176	0	31	-1.0	-54.28	287.94	-1.74	-56.02
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877177	0	39	-1.0	-46.54	321.83	1.93	-44.61
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004877178	0	40	-1.0	-45.87	313.07	1.40	-44.47
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004877179	0	27	-1.0	-49.39	270.22	-0.40	-49.79
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877180	0	34	-1.0	-45.32	297.35	-1.71	-47.03
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004877181	0	28	-1.0	-48.77	266.08	-0.98	-49.75
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877182	0	31	-1.0	-48.64	285.87	-0.29	-48.93
COCCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CC1	REAL250004877183	0	35	-1.0	-48.68	311.68	-1.07	-49.75
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)N=N1	REAL250004877184	0	33	-1.0	-51.51	305.38	-1.90	-53.41
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004877185	0	31	-1.0	-44.64	285.38	1.03	-43.61
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877186	0	31	-1.0	-48.38	284.36	-0.02	-48.40
CC1=NNC=C1S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004877187	0	35	-1.0	-50.30	302.51	0.05	-50.25
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004877188	0	32	-1.0	-50.61	279.58	-0.72	-51.33
CC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCC1	REAL250004877189	0	32	-1.0	-49.61	279.63	0.46	-49.15
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004877190	0	29	-1.0	-45.84	283.98	-4.97	-50.81
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877191	0	34	-1.0	-49.50	300.93	-0.21	-49.71
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004877192	0	31	-1.0	-47.70	272.44	-0.11	-47.81
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004877193	0	35	-1.0	-49.79	295.77	0.67	-49.12
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004877194	0	32	-1.0	-50.03	288.34	0.19	-49.84
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004877195	0	29	-1.0	-44.37	262.49	-2.97	-47.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004877196	0	34	-1.0	-48.00	284.39	0.28	-47.72
COCCCOCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877197	0	35	-1.0	-50.41	315.06	-1.88	-52.29
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004877198	0	36	-1.0	-46.69	309.86	0.22	-46.47
CC1=NNC=C1S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004877199	0	34	-1.0	-49.77	294.20	-0.63	-50.40
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877200	0	37	-1.0	-46.51	319.16	-0.97	-47.48
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004877201	0	31	-1.0	-54.14	289.38	-2.23	-56.37
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004877202	0	30	-1.0	-46.77	286.45	-0.17	-46.94
CCCC(=CC(=O)[N-]S(=O)(=O)C1=CNN=C1C)CCC	REAL250004877203	0	40	-1.0	-48.00	338.09	2.25	-45.75
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004877204	0	36	-1.0	-46.14	301.36	-0.05	-46.19
CSC(C)CCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877205	0	34	-1.0	-47.79	307.79	0.43	-47.36
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877206	0	32	-1.0	-46.46	295.59	0.75	-45.71
COCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CC1	REAL250004877207	0	32	-1.0	-51.20	286.36	-0.89	-52.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004877208	0	32	-1.0	-43.76	291.13	-1.10	-44.86
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004877209	0	27	-1.0	-48.12	258.05	-4.50	-52.62
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)O1	REAL250004877210	0	30	-1.0	-48.86	280.04	-3.76	-52.62
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877211	0	34	-1.0	-51.14	306.97	-0.71	-51.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004877212	0	24	-1.0	-40.94	257.15	-0.94	-41.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004877213	0	33	-1.0	-46.90	301.56	-0.10	-47.00
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004877214	0	40	-1.0	-48.45	321.46	1.32	-47.13
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877215	0	32	-1.0	-43.98	295.37	-4.11	-48.09
CC(C(=O)[N-]S(=O)(=O)C1=CNN=C1C)=C1CCCC1	REAL250004877216	0	35	-1.0	-50.30	298.16	1.29	-49.01
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004877217	0	33	-1.0	-45.92	301.60	-0.08	-46.00
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004877218	0	33	-1.0	-49.67	300.91	-0.09	-49.76
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877219	0	30	-1.0	-45.65	286.63	-1.52	-47.17
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877220	0	39	-1.0	-47.25	312.16	0.89	-46.36
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004877221	0	35	-1.0	-46.58	293.63	-1.31	-47.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004877222	0	34	-1.0	-47.99	289.00	0.40	-47.59
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004877223	0	28	-1.0	-46.77	270.37	-1.10	-47.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004877224	0	26	-1.0	-43.53	252.86	-1.69	-45.22
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877225	0	36	-1.0	-48.59	295.91	0.06	-48.53
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004877226	0	33	-1.0	-46.17	288.09	-1.37	-47.54
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004877227	0	30	-1.0	-48.98	270.02	-1.90	-50.88
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CC1	REAL250004877228	0	31	-1.0	-46.61	288.38	-0.39	-47.00
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877229	0	32	-1.0	-48.82	295.92	0.92	-47.90
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004877230	0	32	-1.0	-45.05	278.84	-2.31	-47.36
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004877231	0	32	-1.0	-47.83	278.93	0.34	-47.49
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004877232	0	34	-1.0	-46.48	291.80	-4.12	-50.60
COC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCC1	REAL250004877233	0	32	-1.0	-47.73	281.23	-1.98	-49.71
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004877234	0	29	-1.0	-52.32	283.84	-4.99	-57.31
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877235	0	28	-1.0	-44.96	263.69	-4.41	-49.37
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004877236	0	40	-1.0	-45.39	303.22	1.78	-43.61
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004877237	0	27	-1.0	-43.44	265.01	-1.54	-44.98
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=NN1C	REAL250004877238	0	34	-1.0	-57.60	308.15	-0.83	-58.43
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004877239	0	34	-1.0	-47.01	291.94	-4.42	-51.43
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004877240	0	35	-1.0	-50.36	293.52	-1.42	-51.78
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877241	0	35	-1.0	-47.97	317.09	1.53	-46.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004877242	0	40	-1.0	-48.09	322.10	1.40	-46.69
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004877243	0	37	-1.0	-47.91	309.53	0.93	-46.98
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C=N1	REAL250004877244	0	34	-1.0	-49.54	310.37	-0.40	-49.94
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877245	0	34	-1.0	-47.66	300.03	-1.49	-49.15
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004877246	0	34	-1.0	-48.24	302.23	1.40	-46.84
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004877247	0	34	-1.0	-48.37	302.26	1.40	-46.97
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877248	0	36	-1.0	-46.89	298.06	0.39	-46.50
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004877249	0	37	-1.0	-48.09	322.62	-0.55	-48.64
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004877250	0	32	-1.0	-48.83	289.17	-1.75	-50.58
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCC1	REAL250004877251	0	35	-1.0	-47.25	299.72	1.64	-45.61
COC1(CC(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCC1	REAL250004877252	0	35	-1.0	-49.87	300.10	-0.20	-50.07
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004877253	0	35	-1.0	-45.11	295.34	-1.25	-46.36
C#CCCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877254	0	29	-1.0	-47.72	274.09	-0.04	-47.76
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004877255	0	33	-1.0	-49.67	300.91	-0.09	-49.76
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004877256	0	31	-1.0	-46.55	276.32	-0.08	-46.63
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004877257	0	32	-1.0	-47.52	295.90	-0.29	-47.81
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877258	0	33	-1.0	-46.19	281.77	-0.07	-46.26
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004877259	0	37	-1.0	-48.28	300.84	0.77	-47.51
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2=CNN=C2C)C=N1	REAL250004877260	0	34	-1.0	-50.28	309.67	-0.46	-50.74
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004877261	0	34	-1.0	-49.99	307.49	-0.65	-50.64
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004877262	0	30	-1.0	-50.92	280.38	-0.71	-51.63
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C1	REAL250004877263	0	32	-1.0	-47.87	293.32	-2.32	-50.19
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=CO1	REAL250004877264	0	28	-1.0	-50.89	267.59	-0.99	-51.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004877265	0	28	-1.0	-54.13	264.37	-2.66	-56.79
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CC1	REAL250004877266	0	40	-1.0	-47.54	328.39	1.66	-45.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004877267	0	37	-1.0	-48.11	304.19	0.97	-47.14
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=NN1C	REAL250004877268	0	32	-1.0	-54.88	290.47	-3.73	-58.61
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004877269	0	32	-1.0	-44.92	280.23	-2.01	-46.93
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004877270	0	30	-1.0	-44.59	267.80	-0.70	-45.29
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877271	0	31	-1.0	-45.76	281.82	-0.77	-46.53
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004877272	0	35	-1.0	-50.34	293.93	1.08	-49.26
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004877273	0	28	-1.0	-48.17	266.07	-1.16	-49.33
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004877274	0	30	-1.0	-46.29	281.54	-2.36	-48.65
COC(C(=O)[N-]S(=O)(=O)C1=CNN=C1C)C(C)C	REAL250004877275	0	34	-1.0	-48.80	290.42	-0.32	-49.12
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004877276	0	32	-1.0	-51.04	287.99	-2.23	-53.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004877277	0	37	-1.0	-48.82	304.49	0.78	-48.04
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004877278	0	32	-1.0	-44.06	285.56	-4.03	-48.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004877279	0	34	-1.0	-45.76	306.99	-0.78	-46.54
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004877280	0	31	-1.0	-46.62	275.76	-0.20	-46.82
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=CO1	REAL250004877281	0	30	-1.0	-51.58	283.67	-3.80	-55.38
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004877282	0	35	-1.0	-48.58	297.44	1.06	-47.52
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877283	0	32	-1.0	-55.26	291.52	-0.64	-55.90
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004877284	0	37	-1.0	-47.52	309.40	1.11	-46.41
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004877285	0	34	-1.0	-48.23	302.27	1.40	-46.83
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004877286	0	26	-1.0	-48.21	253.79	-1.79	-50.00
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004877287	0	33	-1.0	-54.97	301.90	-0.34	-55.31
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004877288	0	31	-1.0	-45.57	274.86	-0.15	-45.72
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004877289	0	28	-1.0	-46.42	258.50	-0.78	-47.20
CCOCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CC1	REAL250004877290	0	35	-1.0	-51.07	302.93	-0.19	-51.26
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004877291	0	35	-1.0	-49.03	293.26	0.18	-48.85
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877292	0	40	-1.0	-46.93	315.47	1.49	-45.44
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877293	0	39	-1.0	-48.88	317.40	0.82	-48.06
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004877294	0	28	-1.0	-47.38	268.42	-0.42	-47.80
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877295	0	36	-1.0	-47.09	306.98	0.74	-46.35
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004877296	0	27	-1.0	-42.16	256.87	-2.96	-45.12
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004877297	0	35	-1.0	-46.51	290.08	-1.44	-47.95
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877298	0	34	-1.0	-49.44	287.87	-0.83	-50.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004877299	0	24	-1.0	-49.37	249.39	-2.78	-52.15
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004877300	0	29	-1.0	-42.01	285.96	-0.45	-42.46
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004877301	0	31	-1.0	-39.36	277.81	-0.60	-39.96
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877302	0	34	-1.0	-50.78	290.30	-0.92	-51.70
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004877303	0	31	-1.0	-47.76	281.22	-0.05	-47.81
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004877304	0	39	0.0	-41.26	305.11	0.17	-41.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004877304	1	38	-1.0	-48.04	311.64	-1.40	-49.44
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C=CO1	REAL250004877305	0	31	-1.0	-50.22	285.14	-0.23	-50.45
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004877306	0	35	-1.0	-48.29	296.15	-1.21	-49.50
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004877307	0	32	-1.0	-48.28	295.71	-1.95	-50.23
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004877308	0	32	-1.0	-56.00	287.31	0.26	-55.74
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004877309	0	35	-1.0	-44.86	290.18	-1.52	-46.38
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=NS1	REAL250004877310	0	27	-1.0	-51.84	269.86	-1.57	-53.41
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004877311	0	34	-1.0	-50.88	305.15	0.40	-50.48
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004877312	0	33	-1.0	-48.39	300.86	-0.08	-48.47
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004877313	0	31	-1.0	-52.00	293.66	-2.98	-54.98
CSC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCC1	REAL250004877314	0	32	-1.0	-46.80	294.59	0.26	-46.54
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)O1	REAL250004877315	0	30	-1.0	-45.44	291.08	-1.15	-46.59
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004877316	0	31	-1.0	-47.38	293.86	-1.75	-49.13
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004877317	0	36	-1.0	-44.67	307.21	0.09	-44.58
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004877318	0	27	-1.0	-45.61	259.48	-1.06	-46.67
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877319	0	31	-1.0	-49.65	276.73	-0.04	-49.69
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004877320	0	33	-1.0	-48.77	290.61	-1.69	-50.46
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004877321	0	30	-1.0	-49.43	272.45	-2.60	-52.03
COC(C(=O)[N-]S(=O)(=O)C1=CNN=C1C)C1CC1	REAL250004877322	0	32	-1.0	-49.19	290.51	-0.47	-49.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004877323	0	30	-1.0	-47.28	279.72	-0.88	-48.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004877324	0	30	-1.0	-43.78	275.37	-0.71	-44.49
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004877325	0	29	-1.0	-48.53	285.70	-1.91	-50.44
COC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCCC1	REAL250004877326	0	35	-1.0	-47.99	294.95	-1.29	-49.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004877327	0	33	-1.0	-55.02	304.02	1.11	-53.91
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877328	0	37	-1.0	-48.39	315.07	0.01	-48.38
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=N1	REAL250004877329	0	30	-1.0	-46.73	285.81	-4.98	-51.71
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004877330	0	32	-1.0	-46.72	279.56	-2.05	-48.77
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004877331	0	25	-1.0	-48.84	260.36	-1.23	-50.07
CSC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CC1	REAL250004877332	0	29	-1.0	-46.63	280.14	-0.24	-46.87
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877333	0	36	-1.0	-46.50	304.11	0.62	-45.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004877334	0	32	-1.0	-53.64	290.77	0.11	-53.53
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877335	0	35	-1.0	-47.89	296.83	-1.32	-49.21
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004877336	0	32	-1.0	-47.62	284.85	-2.08	-49.70
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004877337	0	34	-1.0	-48.05	292.34	0.29	-47.76
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=CS1	REAL250004877338	0	28	-1.0	-50.53	275.97	-0.05	-50.58
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1C	REAL250004877339	0	31	-1.0	-51.27	284.58	-0.46	-51.73
CC1=NNC=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004877340	0	25	-1.0	-47.10	249.64	-2.36	-49.46
COCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCC1	REAL250004877341	0	35	-1.0	-51.25	301.87	-0.67	-51.92
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=CO1	REAL250004877342	0	33	-1.0	-51.07	305.17	-3.03	-54.10
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004877343	0	27	-1.0	-49.29	261.70	-3.67	-52.96
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877344	0	31	-1.0	-52.07	289.52	-0.39	-52.46
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004877345	0	34	-1.0	-52.27	304.17	0.20	-52.07
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877346	0	34	-1.0	-45.17	305.52	0.14	-45.03
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004877347	0	35	-1.0	-47.37	295.70	0.69	-46.68
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004877348	0	28	-1.0	-48.99	271.06	-0.08	-49.07
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004877349	0	33	-1.0	-48.36	303.59	-2.15	-50.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004877350	0	35	-1.0	-46.92	296.92	1.21	-45.71
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004877351	0	32	-1.0	-45.08	296.36	-0.30	-45.38
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877352	0	31	-1.0	-48.47	278.59	0.12	-48.35
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004877353	0	25	-1.0	-46.04	248.83	-1.17	-47.21
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004877354	0	36	-1.0	-54.79	322.63	0.96	-53.83
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004877355	0	37	-1.0	-48.84	304.35	0.79	-48.05
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004877356	0	25	-1.0	-45.58	261.53	-1.26	-46.84
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004877357	0	37	-1.0	-48.61	317.55	1.42	-47.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004877358	0	40	-1.0	-48.09	318.46	1.31	-46.78
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877359	0	33	-1.0	-45.49	294.36	-1.43	-46.92
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004877360	0	36	-1.0	-46.49	307.38	0.73	-45.76
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877361	0	40	-1.0	-49.35	330.79	1.88	-47.47
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004877362	0	26	-1.0	-46.21	274.75	-0.31	-46.52
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004877363	0	24	-1.0	-51.33	247.94	-2.36	-53.69
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877364	0	37	-1.0	-48.94	309.20	1.09	-47.85
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877365	0	30	-1.0	-51.41	285.90	-0.52	-51.93
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877366	0	31	-1.0	-48.22	276.33	-0.03	-48.25
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004877367	0	33	-1.0	-49.46	294.99	-1.42	-50.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004877368	0	32	-1.0	-59.71	290.62	-1.22	-60.93
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004877369	0	37	-1.0	-48.70	302.13	1.13	-47.57
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004877370	0	30	-1.0	-47.01	288.45	-1.08	-48.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004877371	0	32	-1.0	-53.46	291.14	-1.23	-54.69
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877372	0	31	-1.0	-46.89	274.51	-0.51	-47.40
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004877373	0	33	-1.0	-53.38	288.78	-0.29	-53.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004877374	0	29	-1.0	-47.50	280.43	0.04	-47.46
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004877375	0	34	-1.0	-51.76	309.55	-0.62	-52.38
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004877376	0	34	-1.0	-50.73	306.66	-0.88	-51.61
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004877377	0	32	-1.0	-48.70	289.51	0.93	-47.77
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=N1	REAL250004877378	0	30	-1.0	-49.56	283.51	-2.84	-52.40
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877379	0	33	-1.0	-54.08	300.98	-5.13	-59.21
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877380	0	34	-1.0	-47.59	294.90	0.19	-47.40
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877381	0	31	-1.0	-47.76	273.14	0.12	-47.64
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004877382	0	30	-1.0	-51.93	273.41	-0.66	-52.59
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877383	0	30	-1.0	-42.29	277.27	-2.16	-44.45
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004877384	0	28	-1.0	-49.95	267.65	-0.82	-50.77
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=N1	REAL250004877385	0	33	-1.0	-50.02	302.10	-2.26	-52.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004877386	0	32	-1.0	-47.76	286.77	0.58	-47.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004877387	0	38	-1.0	-48.38	303.62	1.29	-47.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004877388	0	29	-1.0	-54.60	273.30	-0.47	-55.07
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004877389	0	28	-1.0	-49.39	275.76	-0.11	-49.50
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877390	0	34	-1.0	-48.23	300.90	-0.39	-48.62
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004877391	0	28	-1.0	-57.24	266.81	-2.05	-59.29
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004877392	0	31	-1.0	-53.79	289.97	-2.91	-56.70
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004877393	0	25	-1.0	-53.07	259.21	-0.73	-53.80
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877394	0	37	-1.0	-47.51	312.61	-1.15	-48.66
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877395	0	34	-1.0	-48.38	300.13	0.90	-47.48
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004877396	0	24	-1.0	-47.66	249.10	-2.65	-50.31
COC(C)(C(=O)[N-]S(=O)(=O)C1=CNN=C1C)C1CC1	REAL250004877397	0	35	-1.0	-50.55	293.41	0.34	-50.21
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C(C)O1	REAL250004877398	0	30	-1.0	-52.30	280.15	-3.74	-56.04
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004877399	0	34	-1.0	-46.53	299.93	1.01	-45.52
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004877400	0	32	-1.0	-51.49	296.70	-1.12	-52.61
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004877401	0	33	-1.0	-51.70	302.66	-2.15	-53.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004877402	0	37	-1.0	-44.82	302.21	1.04	-43.78
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)O1	REAL250004877403	0	33	-1.0	-48.48	301.50	-2.99	-51.47
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004877404	0	31	-1.0	-49.96	289.62	-2.85	-52.81
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004877405	0	34	-1.0	-47.01	292.00	0.43	-46.58
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004877406	0	28	-1.0	-51.54	279.75	-1.32	-52.86
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004877407	0	32	-1.0	-45.19	287.28	0.17	-45.02
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004877408	0	30	-1.0	-54.80	281.59	-4.12	-58.92
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004877409	0	31	-1.0	-47.04	277.63	0.11	-46.93
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004877410	0	27	-1.0	-52.19	262.31	-3.53	-55.72
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004877411	0	31	-1.0	-46.67	291.18	-0.18	-46.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004877412	0	28	-1.0	-49.50	262.09	-0.20	-49.70
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004877413	0	33	-1.0	-48.43	301.78	-0.29	-48.72
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877414	0	32	-1.0	-46.28	289.20	0.18	-46.10
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877415	0	37	-1.0	-49.69	313.64	-1.35	-51.04
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004877416	0	29	-1.0	-45.23	265.51	-2.79	-48.02
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004877417	0	31	-1.0	-46.60	284.82	0.01	-46.59
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C=CN1C	REAL250004877418	0	35	-1.0	-56.66	308.77	0.98	-55.68
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004877419	0	34	-1.0	-48.33	289.26	0.35	-47.98
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004877420	0	37	-1.0	-46.21	302.99	0.99	-45.22
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004877421	0	34	-1.0	-51.60	310.66	0.74	-50.86
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C1	REAL250004877422	0	35	-1.0	-50.21	307.37	-0.89	-51.10
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004877423	0	36	-1.0	-47.35	303.42	-0.91	-48.26
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004877424	0	38	-1.0	-47.37	309.91	1.81	-45.56
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004877425	0	38	-1.0	-50.03	314.64	1.45	-48.58
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004877426	0	35	-1.0	-49.76	299.55	1.11	-48.65
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004877427	0	29	-1.0	-52.51	275.47	-2.10	-54.61
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004877428	0	33	-1.0	-52.08	285.33	-1.71	-53.79
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004877429	0	39	-1.0	-46.16	328.88	1.51	-44.65
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004877430	0	35	-1.0	-47.50	292.98	-1.18	-48.68
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004877431	0	34	-1.0	-50.43	296.04	-0.21	-50.64
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004877432	0	34	-1.0	-47.37	292.18	0.55	-46.82
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877433	0	33	-1.0	-44.95	290.38	0.67	-44.28
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877434	0	37	-1.0	-50.03	311.01	0.03	-50.00
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004877435	0	40	-1.0	-49.10	325.33	1.41	-47.69
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877436	0	31	-1.0	-57.60	285.26	-1.37	-58.97
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877437	0	39	-1.0	-47.61	320.19	1.17	-46.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004877438	0	36	-1.0	-44.06	305.18	-0.18	-44.24
CC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)N(C)N=C1	REAL250004877439	0	31	-1.0	-46.05	280.23	-0.87	-46.92
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877440	0	37	-1.0	-45.57	310.11	-1.00	-46.57
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004877441	0	34	-1.0	-44.96	293.86	0.53	-44.43
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=N1	REAL250004877442	0	33	-1.0	-54.60	301.03	-0.20	-54.80
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004877443	0	33	-1.0	-55.08	297.41	-0.45	-55.53
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004877444	0	31	-1.0	-45.72	286.47	0.13	-45.59
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCCC1	REAL250004877445	0	38	-1.0	-47.31	315.17	2.16	-45.15
COC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C=NN1C	REAL250004877446	0	32	-1.0	-52.03	299.60	-2.71	-54.74
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004877447	0	27	-1.0	-42.90	264.76	-0.96	-43.86
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004877448	0	33	-1.0	-48.32	283.85	0.65	-47.67
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C=CN1	REAL250004877449	0	35	-1.0	-55.44	310.42	0.15	-55.29
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877450	0	37	-1.0	-48.41	318.11	0.11	-48.30
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004877451	0	35	-1.0	-47.60	294.62	1.09	-46.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004877452	0	29	-1.0	-48.77	268.28	0.15	-48.62
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004877453	0	31	-1.0	-47.30	284.13	1.01	-46.29
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004877454	0	28	-1.0	-47.22	266.44	-0.46	-47.68
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004877455	0	34	-1.0	-46.42	302.27	-0.67	-47.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004877456	0	29	-1.0	-48.33	270.80	-0.03	-48.36
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004877457	0	37	-1.0	-47.20	303.65	1.00	-46.20
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004877458	0	34	-1.0	-47.49	292.26	0.47	-47.02
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004877459	0	28	-1.0	-46.50	275.85	-0.14	-46.64
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004877460	0	28	-1.0	-44.18	261.74	-0.57	-44.75
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877461	0	34	-1.0	-46.41	290.85	0.05	-46.36
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004877462	0	38	-1.0	-47.84	316.90	1.51	-46.33
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004877463	0	35	-1.0	-47.99	300.90	1.04	-46.95
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004877464	0	31	-1.0	-54.37	288.52	-2.28	-56.65
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=N1	REAL250004877465	0	31	-1.0	-57.66	288.12	-1.20	-58.86
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004877466	0	35	-1.0	-48.82	304.23	1.16	-47.66
COC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CC1	REAL250004877467	0	29	-1.0	-46.62	266.55	-2.23	-48.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004877468	0	30	-1.0	-45.14	272.33	-1.10	-46.24
COCC1(CC(=O)[N-]S(=O)(=O)C2=CNN=C2C)CC1	REAL250004877469	0	35	-1.0	-47.27	309.13	-1.02	-48.29
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004877470	0	31	-1.0	-56.22	287.36	-1.34	-57.56
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004877471	0	31	-1.0	-50.71	275.67	0.11	-50.60
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)N=N1	REAL250004877472	0	31	-1.0	-51.66	296.68	-2.11	-53.77
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004877473	0	40	-1.0	-48.73	335.23	1.84	-46.89
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)O1	REAL250004877474	0	29	-1.0	-48.13	278.35	-1.34	-49.47
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004877475	0	31	-1.0	-47.45	289.17	-0.04	-47.49
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004877476	0	28	-1.0	-44.34	262.10	-0.61	-44.95
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877477	0	32	-1.0	-50.19	292.43	0.49	-49.70
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004877478	0	37	-1.0	-47.59	308.30	1.05	-46.54
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004877479	0	35	-1.0	-55.74	309.02	-0.04	-55.78
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004877480	0	35	-1.0	-49.11	307.34	1.38	-47.73
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004877481	0	36	-1.0	-48.37	298.84	1.19	-47.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004877482	0	34	-1.0	-43.01	302.89	0.83	-42.18
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CNN=C2C)=N1	REAL250004877483	0	34	-1.0	-56.36	308.86	-0.49	-56.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004877484	0	30	-1.0	-49.47	272.09	-2.12	-51.59
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004877485	0	38	-1.0	-50.40	316.21	1.79	-48.61
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877486	0	36	-1.0	-48.15	301.47	0.35	-47.80
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004877487	0	36	-1.0	-49.70	305.57	-1.11	-50.81
CC(=CC(=O)[N-]S(=O)(=O)C1=CNN=C1C)C(C)(C)C	REAL250004877488	0	37	-1.0	-48.72	308.91	0.85	-47.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004877489	0	31	-1.0	-55.63	295.98	-2.04	-57.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004877490	0	32	-1.0	-47.80	279.62	0.52	-47.28
CC(=CC(=O)[N-]S(=O)(=O)C1=CNN=C1C)C1=CC=CO1	REAL250004877491	0	32	-1.0	-48.10	294.82	0.27	-47.83
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004877492	0	35	-1.0	-48.90	294.00	1.03	-47.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004877493	0	31	-1.0	-50.63	290.90	1.11	-49.52
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004877494	0	31	-1.0	-47.54	290.47	0.38	-47.16
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CNN=C2C)OC=C1	REAL250004877495	0	31	-1.0	-49.48	286.63	-0.34	-49.82
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004877496	0	32	-1.0	-53.76	290.74	-0.32	-54.08
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877497	0	36	-1.0	-46.04	312.04	0.69	-45.35
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004877498	0	31	-1.0	-43.80	285.02	-2.62	-46.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004877499	0	34	-1.0	-46.51	305.50	0.37	-46.14
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004877500	0	34	-1.0	-48.92	288.76	0.15	-48.77
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877501	0	35	-1.0	-51.45	295.62	0.15	-51.30
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004877502	0	31	-1.0	-52.09	292.13	-2.00	-54.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004877503	0	31	-1.0	-45.28	287.97	0.06	-45.22
CC1=NNC=C1S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004877504	0	28	-1.0	-54.19	272.90	-1.45	-55.64
CCCC=CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877505	0	31	-1.0	-48.36	281.49	0.04	-48.32
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004877506	0	38	-1.0	-48.09	316.34	1.28	-46.81
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004877507	0	27	-1.0	-57.31	263.35	-1.52	-58.83
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877508	0	28	-1.0	-50.80	264.54	-1.13	-51.93
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877509	0	32	-1.0	-46.93	292.27	-2.73	-49.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004877510	0	34	-1.0	-45.93	304.15	0.38	-45.55
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877511	0	37	-1.0	-49.86	318.09	0.36	-49.50
COC1CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C1	REAL250004877512	0	32	-1.0	-47.35	285.43	-1.84	-49.19
CCOC(C(=O)[N-]S(=O)(=O)C1=CNN=C1C)C1CC1	REAL250004877513	0	35	-1.0	-50.42	307.61	0.51	-49.91
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004877514	0	29	-1.0	-49.25	285.52	0.47	-48.78
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004877515	0	32	-1.0	-50.32	296.96	-0.50	-50.82
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004877516	0	27	-1.0	-51.50	268.81	-1.94	-53.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004877517	0	27	-1.0	-46.22	257.70	-5.50	-51.72
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004877518	0	38	-1.0	-48.20	318.90	1.74	-46.46
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877519	0	34	-1.0	-45.90	298.36	-0.16	-46.06
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877520	0	31	-1.0	-47.48	287.25	0.45	-47.03
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877520	1	32	0.0	-44.84	290.67	0.97	-43.87
CCOC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCC1	REAL250004877521	0	35	-1.0	-48.45	302.67	-0.98	-49.43
COC(C(=O)[N-]S(=O)(=O)C1=CNN=C1C)C1CCC1	REAL250004877522	0	35	-1.0	-48.84	304.36	0.21	-48.63
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004877523	0	30	-1.0	-47.78	271.49	-1.93	-49.71
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004877524	0	32	-1.0	-47.67	279.75	0.52	-47.15
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004877525	0	38	-1.0	-47.50	318.87	1.75	-45.75
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004877526	0	32	-1.0	-47.62	284.40	0.57	-47.05
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004877527	0	33	-1.0	-52.57	303.51	-1.84	-54.41
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877528	0	31	-1.0	-50.66	287.30	-1.21	-51.87
CCOC(C(=O)[N-]S(=O)(=O)C1=CNN=C1C)C(C)C	REAL250004877529	0	37	-1.0	-48.16	315.63	0.98	-47.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004877530	0	34	-1.0	-45.53	293.87	-2.85	-48.38
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004877531	0	27	-1.0	-44.93	259.43	-1.76	-46.69
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877532	0	30	-1.0	-45.13	280.92	-1.02	-46.15
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004877533	0	32	-1.0	-48.06	297.67	0.50	-47.56
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877534	0	34	-1.0	-45.15	298.20	-2.96	-48.11
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004877535	0	28	-1.0	-52.77	263.66	-0.77	-53.54
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004877536	0	30	-1.0	-46.10	276.66	-2.85	-48.95
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004877537	0	33	-1.0	-45.80	300.76	-0.44	-46.24
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)S1	REAL250004877538	0	31	-1.0	-49.88	292.87	0.69	-49.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004877539	0	35	-1.0	-50.19	294.87	1.01	-49.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004877540	0	31	-1.0	-52.62	282.28	0.21	-52.41
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004877541	0	36	-1.0	-48.13	302.44	-1.02	-49.15
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877542	0	34	-1.0	-50.72	293.62	-0.64	-51.36
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004877543	0	35	-1.0	-47.92	304.65	1.37	-46.55
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004877544	0	32	-1.0	-45.80	283.53	-1.98	-47.78
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004877545	0	35	-1.0	-49.15	307.54	1.42	-47.73
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004877546	0	35	-1.0	-49.40	298.95	0.95	-48.45
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004877547	0	38	-1.0	-50.18	306.01	1.15	-49.03
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877548	0	34	-1.0	-44.80	297.03	-0.36	-45.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004877549	0	26	-1.0	-52.26	253.83	-2.70	-54.96
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877550	0	31	-1.0	-59.91	286.30	-1.03	-60.94
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004877551	0	35	-1.0	-45.84	297.58	-1.38	-47.22
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004877552	0	36	-1.0	-48.80	298.25	1.35	-47.45
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C(C)=N1	REAL250004877553	0	34	-1.0	-50.80	306.98	-0.56	-51.36
COCC=CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877554	0	29	-1.0	-49.30	272.26	-2.46	-51.76
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004877555	0	30	-1.0	-53.19	283.95	-0.90	-54.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004877556	0	30	-1.0	-42.60	280.56	-0.87	-43.47
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004877557	0	26	-1.0	-43.74	266.49	-1.30	-45.04
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877558	0	27	-1.0	-52.90	258.68	-1.91	-54.81
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004877559	0	35	-1.0	-49.15	304.93	1.38	-47.77
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1C	REAL250004877560	0	34	-1.0	-50.59	304.70	-0.68	-51.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004877561	0	36	-1.0	-52.68	300.91	0.00	-52.68
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004877562	0	26	-1.0	-50.86	256.60	-4.13	-54.99
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004877563	0	31	-1.0	-49.79	293.32	-2.34	-52.13
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CNN=C2C)O1	REAL250004877564	0	30	-1.0	-49.78	282.74	-3.52	-53.30
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877565	0	40	-1.0	-49.87	321.63	1.43	-48.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004877566	0	30	-1.0	-50.50	285.20	-0.67	-51.17
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004877567	0	28	-1.0	-50.74	267.26	-1.12	-51.86
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004877568	0	32	-1.0	-60.87	284.27	-2.46	-63.33
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004877569	0	31	-1.0	-48.47	280.92	-4.31	-52.78
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004877570	0	28	-1.0	-48.43	262.08	-1.76	-50.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004877571	0	30	-1.0	-56.73	284.04	-1.31	-58.04
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877572	0	36	-1.0	-46.24	301.34	1.22	-45.02
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004877573	0	33	-1.0	-50.39	302.61	1.60	-48.79
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004877574	0	35	-1.0	-47.08	293.47	0.94	-46.14
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1C	REAL250004877575	0	35	-1.0	-55.83	309.30	1.18	-54.65
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004877576	0	31	-1.0	-49.11	282.02	-0.12	-49.23
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004877577	0	32	-1.0	-46.43	286.47	-3.60	-50.03
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004877578	0	29	-1.0	-49.26	285.36	0.35	-48.91
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004877579	0	35	-1.0	-47.23	309.80	1.70	-45.53
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877580	0	34	-1.0	-44.53	287.17	0.18	-44.35
CC1=NNC=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004877581	0	29	-1.0	-49.68	270.26	-0.97	-50.65
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004877582	0	32	-1.0	-50.72	282.12	-0.90	-51.62
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004877583	0	36	-1.0	-46.88	312.07	-0.30	-47.18
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CC1	REAL250004877584	0	35	-1.0	-47.04	299.86	0.89	-46.15
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004877585	0	38	-1.0	-47.22	305.92	1.28	-45.94
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004877586	0	32	-1.0	-47.20	293.27	0.08	-47.12
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004877587	0	30	-1.0	-43.31	280.73	-0.88	-44.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004877588	0	35	-1.0	-48.44	293.66	-0.23	-48.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004877589	0	35	-1.0	-48.62	295.48	1.13	-47.49
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004877590	0	32	-1.0	-48.29	280.00	0.89	-47.40
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877591	0	31	-1.0	-54.10	291.02	-0.66	-54.76
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877592	0	36	-1.0	-48.52	310.63	-0.64	-49.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004877593	0	35	-1.0	-48.15	299.50	0.78	-47.37
C#CCSCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877594	0	27	-1.0	-48.66	275.62	-0.25	-48.91
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004877595	0	26	-1.0	-56.98	254.42	-2.41	-59.39
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004877596	0	31	-1.0	-46.62	274.09	-0.56	-47.18
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877597	0	32	-1.0	-57.22	299.31	-3.70	-60.92
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877598	0	35	-1.0	-45.80	307.31	-0.71	-46.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004877599	0	32	-1.0	-48.05	294.59	-1.04	-49.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004877600	0	27	-1.0	-46.25	260.31	-1.71	-47.96
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004877601	0	29	-1.0	-44.92	276.26	-1.95	-46.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004877602	0	32	-1.0	-50.08	281.25	0.47	-49.61
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004877603	0	32	-1.0	-57.70	299.80	0.83	-56.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004877604	0	35	-1.0	-47.30	297.27	1.08	-46.22
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004877605	0	38	-1.0	-48.00	304.72	1.58	-46.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004877606	0	32	-1.0	-47.52	280.77	0.19	-47.33
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CC1	REAL250004877607	0	37	-1.0	-49.97	321.41	1.45	-48.52
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CNN=C2C)=NO1	REAL250004877608	0	30	-1.0	-54.26	281.49	-0.92	-55.18
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004877609	0	30	-1.0	-48.19	282.26	-0.93	-49.12
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877610	0	34	-1.0	-45.56	296.86	0.51	-45.05
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2=CNN=C2C)=NO1	REAL250004877611	0	33	-1.0	-49.08	303.63	-0.20	-49.28
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877612	0	35	-1.0	-45.38	302.51	-1.19	-46.57
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=NC=N1	REAL250004877613	0	30	-1.0	-47.77	286.11	-3.35	-51.12
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=N1	REAL250004877614	0	30	-1.0	-50.59	285.92	-5.11	-55.70
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004877615	0	33	-1.0	-43.54	288.49	-0.04	-43.58
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004877616	0	32	-1.0	-48.59	289.63	-1.73	-50.32
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004877617	0	25	-1.0	-45.13	251.77	-1.69	-46.82
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004877618	0	34	-1.0	-49.17	292.06	0.71	-48.46
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004877619	0	40	-1.0	-50.09	319.14	1.02	-49.07
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004877620	0	33	-1.0	-53.21	296.28	-0.29	-53.50
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004877621	0	32	-1.0	-47.52	280.31	0.21	-47.31
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004877622	0	35	-1.0	-47.38	295.46	-1.59	-48.97
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NC=C(C)C(C)=C1	REAL250004877623	0	33	-1.0	-54.73	297.50	-0.41	-55.14
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C=N1	REAL250004877624	0	32	-1.0	-49.70	301.67	-0.61	-50.31
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004877625	0	40	-1.0	-48.70	321.14	1.31	-47.39
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004877626	0	30	-1.0	-59.25	281.36	-2.56	-61.81
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004877627	0	33	-1.0	-45.51	303.65	-0.15	-45.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004877628	0	40	-1.0	-48.48	328.31	1.53	-46.95
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004877629	0	29	-1.0	-39.54	271.58	-2.46	-42.00
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877630	0	31	-1.0	-48.09	284.93	-3.79	-51.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004877631	0	30	-1.0	-52.00	285.54	-1.03	-53.03
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004877632	0	33	-1.0	-48.29	287.32	-1.26	-49.55
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004877633	0	37	-1.0	-46.68	318.45	1.38	-45.30
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004877634	0	38	-1.0	-49.49	316.60	1.81	-47.68
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877635	0	35	-1.0	-49.32	302.88	-1.19	-50.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004877636	0	35	-1.0	-49.39	294.69	0.92	-48.47
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004877637	0	38	-1.0	-47.68	301.81	1.41	-46.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004877638	0	38	-1.0	-46.43	311.27	1.58	-44.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004877639	0	33	-1.0	-48.95	285.88	-1.20	-50.15
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004877640	0	38	-1.0	-50.38	314.65	1.46	-48.92
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004877641	0	31	-1.0	-49.38	290.14	-0.37	-49.75
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004877642	0	32	-1.0	-51.60	298.78	0.61	-50.99
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004877643	0	34	-1.0	-46.64	294.78	0.59	-46.05
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004877644	0	28	-1.0	-51.62	257.82	-0.77	-52.39
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004877645	0	36	-1.0	-50.45	302.40	1.47	-48.98
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004877646	0	38	-1.0	-48.66	313.41	1.44	-47.22
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004877647	0	31	-1.0	-68.25	287.81	-0.20	-68.45
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004877648	0	32	-1.0	-49.76	295.26	1.39	-48.37
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004877649	0	38	-1.0	-48.19	307.54	1.45	-46.74
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004877650	0	30	-1.0	-47.17	282.14	-1.13	-48.30
COC1(CC(=O)[N-]S(=O)(=O)C2=CNN=C2C)CC1	REAL250004877651	0	32	-1.0	-49.30	287.52	-1.11	-50.41
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004877652	0	38	-1.0	-46.89	312.91	1.78	-45.11
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004877653	0	27	-1.0	-45.31	270.69	-1.59	-46.90
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004877654	0	28	-1.0	-48.56	263.80	-0.51	-49.07
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004877655	0	36	-1.0	-52.27	313.90	-0.36	-52.63
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004877656	0	30	-1.0	-42.44	270.75	-0.82	-43.26
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004877657	0	31	-1.0	-47.11	297.20	0.66	-46.45
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004877658	0	30	-1.0	-50.03	271.38	-0.84	-50.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004877659	0	31	-1.0	-45.56	279.86	0.06	-45.50
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004877660	0	28	-1.0	-48.42	282.89	-1.25	-49.67
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877661	0	34	-1.0	-46.54	302.73	0.67	-45.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004877662	0	26	-1.0	-43.24	258.72	-0.94	-44.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004877663	0	34	-1.0	-48.27	303.35	-1.82	-50.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004877664	0	29	-1.0	-48.39	275.91	-0.93	-49.32
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004877665	0	26	-1.0	-55.01	252.81	-1.02	-56.03
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877666	0	31	-1.0	-46.14	280.98	-0.12	-46.26
CCC(C(=O)[N-]S(=O)(=O)C1=CNN=C1C)C(C)C	REAL250004877667	0	36	-1.0	-46.06	294.89	0.96	-45.10
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004877668	0	30	-1.0	-50.28	281.74	-2.36	-52.64
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004877669	0	29	-1.0	-49.31	286.80	-1.23	-50.54
CC(=CC(=O)[N-]S(=O)(=O)C1=CNN=C1C)C(C)C	REAL250004877670	0	34	-1.0	-48.27	292.88	0.45	-47.82
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004877671	0	30	-1.0	-45.67	281.71	-0.92	-46.59
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004877672	0	33	-1.0	-49.30	289.14	-1.18	-50.48
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C=C(C)O1	REAL250004877673	0	34	-1.0	-50.70	307.08	0.60	-50.10
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C(C)O1	REAL250004877674	0	34	-1.0	-49.83	307.08	0.60	-49.23
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004877675	0	32	-1.0	-44.01	286.21	-2.02	-46.03
CC(C(=O)[N-]S(=O)(=O)C1=CNN=C1C)=C1CC1	REAL250004877676	0	29	-1.0	-50.04	270.21	0.22	-49.82
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)OC=N1	REAL250004877677	0	30	-1.0	-48.39	279.54	-3.76	-52.15
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004877678	0	27	-1.0	-52.59	265.71	-2.10	-54.69
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004877679	0	37	-1.0	-49.44	306.21	0.66	-48.78
CSC(C(=O)[N-]S(=O)(=O)C1=CNN=C1C)C(C)C	REAL250004877680	0	34	-1.0	-47.80	298.55	0.07	-47.73
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004877681	0	28	-1.0	-48.07	258.68	-0.72	-48.79
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004877682	0	33	-1.0	-47.95	301.33	-0.27	-48.22
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004877683	0	34	-1.0	-48.94	286.01	0.16	-48.78
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877684	0	32	-1.0	-55.77	290.04	-0.48	-56.25
C#CC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCCC1	REAL250004877685	0	33	-1.0	-49.37	293.50	0.70	-48.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004877686	0	32	-1.0	-45.41	287.09	-0.20	-45.61
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004877687	0	31	-1.0	-44.22	289.79	-1.57	-45.79
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004877688	0	38	-1.0	-49.82	307.92	1.23	-48.59
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004877689	0	36	-1.0	-48.36	297.15	-1.15	-49.51
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877690	0	37	-1.0	-47.80	313.51	-0.48	-48.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004877691	0	31	-1.0	-48.20	285.60	-1.59	-49.79
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004877692	0	30	-1.0	-48.24	269.98	-1.43	-49.67
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=N1	REAL250004877693	0	34	-1.0	-57.24	309.62	-0.44	-57.68
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004877694	0	30	-1.0	-41.80	279.96	-0.43	-42.23
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877695	0	32	-1.0	-51.14	284.47	0.99	-50.15
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004877696	0	28	-1.0	-47.58	263.00	-5.27	-52.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004877697	0	32	-1.0	-47.60	288.15	-3.61	-51.21
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004877698	0	33	-1.0	-45.93	302.95	0.85	-45.08
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004877699	0	36	-1.0	-47.42	307.25	-0.99	-48.41
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C1	REAL250004877700	0	40	-1.0	-48.18	325.45	1.43	-46.75
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004877701	0	26	-1.0	-48.05	255.64	-2.94	-50.99
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004877702	0	38	-1.0	-49.00	313.83	1.48	-47.52
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877703	0	34	-1.0	-46.53	298.36	0.64	-45.89
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877704	0	31	-1.0	-53.60	285.58	-0.94	-54.54
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877705	0	33	-1.0	-48.63	303.84	-0.36	-48.99
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004877706	0	33	-1.0	-49.34	290.58	-0.64	-49.98
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877707	0	39	-1.0	-46.65	317.37	1.21	-45.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004877708	0	29	-1.0	-47.43	281.28	0.30	-47.13
COCC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)OC=C1	REAL250004877709	0	32	-1.0	-49.59	297.62	-2.00	-51.59
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004877710	0	31	-1.0	-48.48	287.49	-2.24	-50.72
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004877711	0	29	-1.0	-48.66	270.88	0.08	-48.58
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004877712	0	30	-1.0	-48.07	276.44	-4.69	-52.76
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2=CNN=C2C)=N1	REAL250004877713	0	34	-1.0	-49.39	308.03	-1.04	-50.43
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004877714	0	28	-1.0	-49.42	273.24	-2.11	-51.53
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004877715	0	31	-1.0	-45.88	282.37	-0.02	-45.90
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004877716	0	31	-1.0	-45.58	285.17	0.26	-45.32
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004877717	0	27	-1.0	-46.31	257.75	-5.51	-51.82
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004877718	0	27	-1.0	-46.20	259.54	-5.54	-51.74
CCC(CC(=O)[N-]S(=O)(=O)C1=CNN=C1C)C1CC1	REAL250004877719	0	37	-1.0	-47.08	313.85	1.39	-45.69
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877720	0	32	-1.0	-49.75	286.67	0.79	-48.96
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004877721	0	33	-1.0	-48.80	298.08	-3.76	-52.56
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004877722	0	32	-1.0	-44.90	291.21	-1.29	-46.19
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877723	0	32	-1.0	-48.05	289.43	-3.14	-51.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004877724	0	30	-1.0	-48.90	287.62	-0.31	-49.21
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004877725	0	30	-1.0	-45.42	285.14	-3.97	-49.39
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004877726	0	36	-1.0	-51.00	307.92	-0.78	-51.78
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004877727	0	31	-1.0	-45.26	275.13	-0.25	-45.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004877728	0	37	-1.0	-48.92	308.65	0.91	-48.01
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C(C)=CO1	REAL250004877729	0	34	-1.0	-52.65	310.72	0.38	-52.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004877730	0	38	-1.0	-50.10	309.48	1.31	-48.79
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877731	0	31	-1.0	-48.85	288.39	-0.21	-49.06
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004877732	0	33	-1.0	-50.63	290.29	-2.13	-52.76
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C1	REAL250004877733	0	37	-1.0	-48.02	309.46	0.91	-47.11
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004877734	0	30	-1.0	-44.61	274.49	-0.51	-45.12
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C)C=NC(C)=C1	REAL250004877735	0	33	-1.0	-46.66	295.92	-0.22	-46.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NC(C)=NC(C)=C1	REAL250004877736	0	32	-1.0	-49.56	297.31	-1.25	-50.81
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004877737	0	27	-1.0	-43.90	266.09	-1.30	-45.20
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004877738	0	30	-1.0	-50.16	287.49	-1.97	-52.13
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877739	0	31	-1.0	-49.55	292.75	-1.44	-50.99
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004877740	0	29	-1.0	-64.39	287.52	-1.46	-65.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004877741	0	36	-1.0	-48.57	306.49	-0.79	-49.36
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=N1	REAL250004877742	0	30	-1.0	-60.27	283.07	-0.59	-60.86
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004877743	0	29	-1.0	-46.15	280.47	-1.00	-47.15
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004877744	0	33	-1.0	-45.43	290.23	-0.05	-45.48
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877745	0	28	-1.0	-44.64	276.65	-0.24	-44.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004877746	0	37	-1.0	-47.40	311.94	1.25	-46.15
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004877747	0	37	-1.0	-46.61	316.55	1.53	-45.08
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004877748	0	37	0.0	-53.10	306.41	0.22	-52.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004877748	1	37	0.0	-53.36	306.43	0.22	-53.14
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004877749	0	34	-1.0	-43.63	304.03	0.96	-42.67
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877750	0	37	-1.0	-44.83	307.67	0.89	-43.94
CCC(CC(=O)[N-]S(=O)(=O)C1=CNN=C1C)OC	REAL250004877751	0	34	-1.0	-47.85	293.82	-0.74	-48.59
CCC(CC(=O)[N-]S(=O)(=O)C1=CNN=C1C)C1CCC1	REAL250004877752	0	40	-1.0	-47.04	325.22	1.77	-45.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004877753	0	38	-1.0	-48.50	304.83	1.22	-47.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004877754	0	33	-1.0	-42.59	293.22	-0.75	-43.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004877755	0	34	-1.0	-48.75	297.65	0.67	-48.08
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)OC=N1	REAL250004877756	0	33	-1.0	-48.76	301.04	-2.98	-51.74
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004877757	0	33	-1.0	-54.06	296.41	-0.33	-54.39
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004877758	0	33	-1.0	-46.53	291.53	-1.70	-48.23
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004877759	0	36	-1.0	-51.39	297.53	-0.98	-52.37
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004877760	0	30	-1.0	-50.64	269.47	-2.17	-52.81
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004877761	0	32	-1.0	-47.21	279.22	0.33	-46.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004877762	0	30	-1.0	-47.35	275.95	-0.95	-48.30
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCCC1	REAL250004877763	0	36	-1.0	-49.49	305.57	1.72	-47.77
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004877764	0	31	-1.0	-42.26	286.71	1.16	-41.10
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877765	0	31	-1.0	-49.46	291.50	0.57	-48.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004877766	0	37	-1.0	-48.84	313.39	1.12	-47.72
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004877767	0	30	-1.0	-43.56	283.43	-3.67	-47.23
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004877768	0	29	-1.0	-45.97	274.96	-1.11	-47.08
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004877769	0	31	-1.0	-40.72	282.80	-0.71	-41.43
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004877770	0	32	-1.0	-49.76	295.26	1.39	-48.37
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004877771	0	33	-1.0	-50.44	291.19	-1.63	-52.07
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004877772	0	36	-1.0	-49.17	308.17	-0.05	-49.22
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004877773	0	31	-1.0	-47.91	278.31	-0.17	-48.08
CCSCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877774	0	28	-1.0	-47.57	269.84	-0.78	-48.35
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004877775	0	30	-1.0	-63.10	281.11	-0.88	-63.98
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877776	0	40	-1.0	-48.76	333.46	1.56	-47.20
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004877777	0	32	-1.0	-51.37	282.65	-0.71	-52.08
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004877778	0	36	-1.0	-46.05	307.52	-0.71	-46.76
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004877779	0	34	-1.0	-46.63	292.33	-1.25	-47.88
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004877780	0	30	-1.0	-52.22	290.20	1.48	-50.74
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004877781	0	36	-1.0	-46.96	297.08	-1.16	-48.12
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004877782	0	33	-1.0	-51.47	285.64	-1.61	-53.08
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004877783	0	36	-1.0	-47.21	307.00	-1.07	-48.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004877784	0	32	-1.0	-47.04	290.74	0.63	-46.41
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004877785	0	32	-1.0	-44.79	291.21	0.10	-44.69
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004877787	0	35	-1.0	-47.25	297.19	1.09	-46.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004877788	0	35	-1.0	-47.25	299.92	0.95	-46.30
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=CNN=C1C)C(C)C	REAL250004877789	0	39	-1.0	-46.82	313.52	0.89	-45.93
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CNN=C2C)SC=C1	REAL250004877790	0	31	-1.0	-47.48	294.72	0.57	-46.91
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004877791	0	32	-1.0	-47.94	279.52	0.60	-47.34
CCC(C(=O)[N-]S(=O)(=O)C1=CNN=C1C)N1C=NC=N1	REAL250004877792	0	33	-1.0	-41.89	293.78	1.07	-40.82
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCOC1	REAL250004877793	0	34	-1.0	-48.10	302.07	-0.63	-48.73
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004877794	0	33	-1.0	-50.35	295.46	-1.24	-51.59
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877795	0	32	-1.0	-48.84	295.17	0.71	-48.13
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004877796	0	32	-1.0	-47.24	281.36	0.42	-46.82
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004877797	0	33	-1.0	-47.49	296.40	0.37	-47.12
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1C	REAL250004877798	0	33	-1.0	-52.83	300.71	-2.14	-54.97
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004877799	0	28	-1.0	-48.02	264.21	-2.46	-50.48
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004877800	0	29	-1.0	-49.00	276.18	-2.69	-51.69
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004877801	0	30	-1.0	-48.42	279.72	-2.80	-51.22
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004877802	0	29	-1.0	-51.02	272.75	-0.07	-51.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004877803	0	26	-1.0	-49.98	260.85	-2.35	-52.33
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CNN=C2C)N=N1	REAL250004877804	0	29	-1.0	-49.03	277.63	-3.07	-52.10
CCN1N=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C=C1C	REAL250004877805	0	34	-1.0	-58.10	307.92	-0.71	-58.81
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004877806	0	35	-1.0	-47.25	298.85	1.29	-45.96
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877807	0	35	-1.0	-51.38	301.11	1.60	-49.78
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004877808	0	30	-1.0	-48.60	270.01	-1.90	-50.50
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004877809	0	38	-1.0	-47.64	322.10	1.82	-45.82
CC1=NNC=C1S(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004877810	0	32	-1.0	-50.98	299.04	-1.43	-52.41
C=CC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCC1	REAL250004877811	0	32	-1.0	-49.46	280.37	0.47	-48.99
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004877812	0	33	-1.0	-46.78	285.36	-1.71	-48.49
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004877813	0	40	-1.0	-48.90	324.01	1.49	-47.41
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004877814	0	32	-1.0	-49.73	283.94	0.48	-49.25
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004877815	0	31	-1.0	-47.70	290.30	-0.35	-48.05
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004877816	0	26	-1.0	-47.50	253.86	-1.66	-49.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004877817	0	35	-1.0	-47.56	297.68	-1.52	-49.08
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004877818	0	32	-1.0	-48.77	274.25	0.34	-48.43
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004877819	0	30	-1.0	-54.15	280.28	-0.94	-55.09
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004877820	0	35	-1.0	-52.09	295.77	-0.67	-52.76
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=NN1C	REAL250004877821	0	31	-1.0	-57.99	286.10	-1.58	-59.57
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=CNN=C1C)C2	REAL250004877822	0	36	-1.0	-47.42	314.45	1.57	-45.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004877823	0	38	-1.0	-48.11	308.76	1.47	-46.64
CCCOCCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877824	0	37	-1.0	-47.73	323.84	-0.50	-48.23
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CNN=C3C)C[C@@H]12	REAL250004877825	0	33	-1.0	-53.35	297.70	-1.15	-54.50
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004877826	0	32	-1.0	-53.22	293.03	0.34	-52.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004877827	0	35	-1.0	-51.13	296.47	-0.32	-51.45
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004877828	0	32	-1.0	-44.22	285.55	-0.08	-44.30
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004877829	0	35	-1.0	-47.38	305.59	1.35	-46.03
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004877830	0	34	-1.0	-49.27	307.51	-1.02	-50.29
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877831	0	39	-1.0	-47.29	320.87	1.12	-46.17
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004877832	0	38	-1.0	-49.31	323.73	1.72	-47.59
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004877833	0	38	-1.0	-50.00	313.00	1.39	-48.61
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004877834	0	25	-1.0	-46.65	247.30	-1.12	-47.77
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004877835	0	25	-1.0	-46.66	247.33	-1.12	-47.78
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004877836	0	36	-1.0	-48.83	307.89	-0.90	-49.73
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004877837	0	32	-1.0	-50.19	285.23	0.52	-49.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004877838	0	28	-1.0	-53.25	263.62	-0.83	-54.08
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004877839	0	31	-1.0	-45.89	276.15	-0.04	-45.93
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004877840	0	32	-1.0	-44.13	283.00	-2.03	-46.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004877841	0	36	-1.0	-51.40	308.04	0.25	-51.15
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004877842	0	30	-1.0	-46.47	269.54	-2.30	-48.77
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004877843	0	30	-1.0	-51.04	283.57	-3.42	-54.46
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004877844	0	31	-1.0	-47.23	268.52	-0.19	-47.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004877845	0	31	-1.0	-46.98	289.28	0.23	-46.75
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004877846	0	32	-1.0	-49.45	277.57	-2.18	-51.63
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004877847	0	36	-1.0	-47.17	301.65	0.03	-47.14
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C1	REAL250004877848	0	33	-1.0	-45.44	302.97	-1.75	-47.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004877849	0	36	-1.0	-52.33	309.69	0.48	-51.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004877850	0	40	-1.0	-47.25	318.49	1.50	-45.75
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004877851	0	32	-1.0	-53.04	290.60	1.67	-51.37
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004877852	0	28	-1.0	-53.03	258.97	-0.39	-53.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004877853	0	28	-1.0	-40.95	276.01	-1.62	-42.57
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004877854	0	36	-1.0	-47.42	303.92	-0.98	-48.40
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004877855	0	34	-1.0	-48.16	301.32	-0.03	-48.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004877856	0	33	-1.0	-48.68	291.82	-0.36	-49.04
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004877857	0	38	-1.0	-49.05	320.32	1.84	-47.21
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004877858	0	35	-1.0	-48.66	295.52	0.74	-47.92
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004877859	0	35	-1.0	-50.06	297.93	1.16	-48.90
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004877860	0	33	-1.0	-46.40	290.85	-0.01	-46.41
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=NO1	REAL250004877861	0	33	-1.0	-52.23	300.42	-0.35	-52.58
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004877862	0	27	-1.0	-51.82	260.33	-0.24	-52.06
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877863	0	35	-1.0	-50.09	304.60	-3.61	-53.70
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C=CS1	REAL250004877864	0	31	-1.0	-49.31	292.48	0.69	-48.62
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004877865	0	37	0.0	-55.73	312.26	0.32	-55.41
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004877866	0	33	-1.0	-47.87	289.48	-0.26	-48.13
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004877867	0	33	-1.0	-44.21	298.40	0.59	-43.62
C#CCOCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877868	0	27	-1.0	-50.71	265.67	-1.22	-51.93
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004877869	0	27	-1.0	-49.58	258.67	-0.16	-49.74
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004877870	0	26	-1.0	-46.60	249.75	-5.74	-52.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004877871	0	33	-1.0	-48.86	293.48	-3.01	-51.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004877872	0	25	-1.0	-45.67	262.75	-1.20	-46.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004877873	0	33	-1.0	-49.77	282.88	0.83	-48.94
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004877874	0	32	-1.0	-48.72	287.31	0.61	-48.11
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=CN1C	REAL250004877875	0	32	-1.0	-57.64	291.30	0.27	-57.37
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)O1	REAL250004877876	0	27	-1.0	-48.23	262.07	-4.37	-52.60
CC(=O)[N-]S(=O)(=O)CC1=CC=C(OC(F)(F)F)C=C1	REAL250004877877	0	28	-1.0	-46.24	273.93	1.09	-45.15
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)C2CC2)=N1	REAL250004877878	0	27	-1.0	-61.60	262.51	0.64	-60.96
CC(C)CC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877879	0	32	-1.0	-62.23	291.48	1.14	-61.09
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)C2CCC2)=N1	REAL250004877880	0	30	-1.0	-61.48	278.71	1.15	-60.33
CCOCC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877881	0	30	-1.0	-64.93	287.83	0.12	-64.81
CC(C)=CC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877882	0	30	-1.0	-64.83	282.68	1.08	-63.75
CC1CC1C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877883	0	30	-1.0	-62.19	283.89	1.32	-60.87
CSCC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877884	0	27	-1.0	-63.47	276.31	0.20	-63.27
CCC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877885	0	32	-1.0	-63.28	291.92	1.07	-62.21
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)C(C)(C)C)=N1	REAL250004877886	0	32	-1.0	-63.71	293.68	0.97	-62.74
CC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877887	0	29	-1.0	-62.77	273.80	0.44	-62.33
CCCCC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877888	0	32	-1.0	-62.54	296.25	1.32	-61.22
CCCC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877889	0	29	-1.0	-62.54	274.75	0.54	-62.00
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)CC2CC2)=N1	REAL250004877890	0	30	-1.0	-60.26	282.91	1.40	-58.86
COC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877891	0	30	-1.0	-65.19	286.20	-0.14	-65.33
COC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877892	0	30	-1.0	-65.19	286.20	-0.14	-65.33
C=CCCC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877893	0	30	-1.0	-62.13	287.56	1.10	-61.03
CCC=CC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877894	0	30	-1.0	-64.91	287.93	1.14	-63.77
CC=C(C)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877895	0	30	-1.0	-66.11	283.68	1.14	-64.97
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)C2(C)CC2)=N1	REAL250004877896	0	30	-1.0	-64.89	283.48	1.23	-63.66
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877897	0	30	-1.0	-62.20	283.88	1.31	-60.89
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877898	0	30	-1.0	-62.23	283.89	1.32	-60.91
CCC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877899	0	26	-1.0	-62.03	253.25	-0.23	-62.26
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)C2(F)CC2)=N1	REAL250004877900	0	27	-1.0	-62.13	270.41	0.59	-61.54
CC(CF)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877901	0	29	-1.0	-57.79	279.78	0.55	-57.24
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=N1	REAL250004877902	0	28	-1.0	-55.52	283.53	1.06	-54.46
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=N1	REAL250004877903	0	28	-1.0	-68.71	279.48	0.93	-67.78
CCC(F)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877904	0	29	-1.0	-61.23	281.22	0.58	-60.65
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)C2CC2F)=N1	REAL250004877905	0	27	-1.0	-57.04	269.32	0.74	-56.30
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877906	0	30	-1.0	-62.20	283.88	1.31	-60.89
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877907	0	30	-1.0	-62.40	284.94	-0.06	-62.46
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004877908	0	29	-1.0	-63.46	285.39	1.81	-61.65
CC(C)(O)C1=COC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004877909	0	32	-1.0	-53.63	298.58	-2.09	-55.72
CC(C)(O)C1=COC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004877910	0	32	-1.0	-50.73	289.07	-1.60	-52.33
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877911	0	37	-1.0	-48.94	316.76	-1.01	-49.95
CC(C)(O)C1=COC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004877912	0	32	-1.0	-53.44	298.90	-2.10	-55.54
CC(C)(O)C1=COC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004877913	0	35	-1.0	-50.65	305.25	-1.09	-51.74
CCOCC(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877914	0	35	-1.0	-51.59	313.11	-2.04	-53.63
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877915	0	35	-1.0	-52.11	309.09	-1.14	-53.25
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877916	0	35	-1.0	-50.90	306.15	-0.94	-51.84
CSCC(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877917	0	32	-1.0	-53.48	302.77	-2.01	-55.49
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877918	0	37	-1.0	-50.47	318.38	-1.14	-51.61
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877919	0	37	-1.0	-50.87	320.13	-1.24	-52.11
CC(C)C(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877920	0	34	-1.0	-50.00	300.25	-1.77	-51.77
CCCCC(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877921	0	37	-1.0	-49.28	321.53	-0.84	-50.12
CCCC(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877922	0	34	-1.0	-49.05	300.04	-1.62	-50.67
CC(C)(O)C1=COC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004877923	0	35	-1.0	-50.32	310.63	-0.90	-51.22
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877924	0	35	-1.0	-52.34	312.65	-2.35	-54.69
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877925	0	35	-1.0	-52.34	312.65	-2.35	-54.69
C=CCCC(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877926	0	35	-1.0	-48.85	312.86	-1.06	-49.91
CC(C)(O)C1=COC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004877927	0	36	-1.0	-50.64	315.25	-0.66	-51.30
CCC=CC(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877928	0	35	-1.0	-51.42	313.21	-1.01	-52.43
CC(C)(O)C1=COC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004877929	0	36	-1.0	-53.93	317.74	-0.55	-54.48
CC(C)(O)C1=COC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004877930	0	36	-1.0	-52.98	317.70	-0.38	-53.36
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877931	0	35	-1.0	-53.12	310.14	-1.06	-54.18
CC(C)(O)C1=COC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004877932	0	35	-1.0	-51.38	308.76	-0.93	-52.31
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877933	0	36	-1.0	-51.31	328.48	-0.37	-51.68
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877934	0	35	-1.0	-51.88	311.60	-0.98	-52.86
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877935	0	35	-1.0	-51.90	311.61	-0.98	-52.88
CCC(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877936	0	31	-1.0	-48.81	278.55	-2.38	-51.19
CC(C)(O)C1=COC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004877937	0	36	-1.0	-51.66	321.50	-0.13	-51.79
CC(C)(O)C1=COC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004877938	0	32	-1.0	-49.90	296.90	-1.60	-51.50
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877939	0	34	-1.0	-45.34	306.04	-1.66	-47.00
CC(C)(O)C1=COC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1	REAL250004877940	0	33	-1.0	-46.11	310.05	-1.18	-47.29
CC(C)(O)C1=COC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1	REAL250004877941	0	33	-1.0	-57.77	305.99	-1.30	-59.07
CC(C(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1)=C1CC1	REAL250004877942	0	36	-1.0	-52.98	323.42	-0.06	-53.04
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877943	0	34	-1.0	-48.57	307.67	-1.63	-50.20
CC(C)(O)C1=COC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004877944	0	32	-1.0	-47.09	297.01	-1.56	-48.65
CC(C)(O)C1=COC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004877945	0	36	-1.0	-55.12	325.26	-0.26	-55.38
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877946	0	35	-1.0	-51.88	311.60	-0.98	-52.86
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877947	0	35	-1.0	-51.59	311.47	-2.30	-53.89
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)O)=CO1	REAL250004877948	0	34	-1.0	-53.31	313.09	-0.49	-53.80
CC(=O)[N-]S(=O)(=O)C1C2=CC=CC=C2C2=CC=CC=C21	REAL250004877949	0	32	-1.0	-56.66	287.47	4.85	-51.81
COC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C(C)=C1	REAL250004877950	0	34	-1.0	-47.43	305.62	3.09	-44.34
COC(=O)C1=CC=C(S(=O)(=O)[N-]C(C)=O)C(C)=C1	REAL250004877951	0	30	-1.0	-45.71	274.38	1.67	-44.04
COC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C(C)=C1	REAL250004877952	0	36	-1.0	-46.31	315.24	3.15	-43.16
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)OC)C=C1C	REAL250004877953	0	36	-1.0	-46.06	316.19	3.25	-42.81
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C(=O)OC)C=C1C	REAL250004877954	0	33	-1.0	-45.84	294.69	2.48	-43.36
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC2)C(C(C)(C)C)=N1	REAL250004877955	0	37	-1.0	-48.72	303.75	2.67	-46.05
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC2)C(C(C)(C)C)=N1	REAL250004877956	0	40	-1.0	-48.58	320.02	3.18	-45.40
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004877957	0	40	-1.0	-49.18	322.33	3.16	-46.02
CC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004877958	0	40	-1.0	-49.19	325.08	3.32	-45.87
CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004877959	0	33	-1.0	-46.86	272.90	1.06	-45.80
CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004877960	0	39	-1.0	-47.26	311.81	2.46	-44.80
CCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004877961	0	39	-1.0	-47.22	314.69	2.64	-44.58
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC2)C(C(C)(C)C)=N1	REAL250004877962	0	40	-1.0	-47.75	324.11	3.41	-44.34
C=CCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004877963	0	40	-1.0	-46.99	327.50	3.20	-43.79
CCC=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004877964	0	40	-1.0	-49.46	327.87	3.26	-46.20
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004877965	0	40	-1.0	-50.25	323.63	3.24	-47.01
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C(C(C)(C)C)=N1	REAL250004877966	0	40	-1.0	-48.88	321.16	3.28	-45.60
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004877967	0	40	-1.0	-49.25	325.20	3.34	-45.91
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004877968	0	40	-1.0	-49.23	325.14	3.31	-45.92
CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004877969	0	36	-1.0	-47.00	293.19	1.87	-45.13
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004877970	0	40	-1.0	-49.25	325.20	3.34	-45.91
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004877971	0	43	-1.0	-49.47	332.51	2.18	-47.29
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004877972	0	38	-1.0	-50.27	311.90	2.69	-47.58
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004877973	0	36	-1.0	-52.51	299.34	2.36	-50.15
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004877974	0	40	-1.0	-52.40	331.87	3.73	-48.67
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004877975	0	39	-1.0	-53.64	316.92	4.45	-49.19
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004877976	0	41	-1.0	-47.70	317.51	3.39	-44.31
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004877977	0	45	-1.0	-49.84	341.46	4.61	-45.23
CCCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004877978	0	44	-1.0	-48.09	343.78	4.38	-43.71
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004877979	0	36	-1.0	-52.42	308.08	3.33	-49.09
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004877980	0	39	-1.0	-51.89	317.66	3.11	-48.78
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004877981	0	43	-1.0	-50.26	334.65	4.56	-45.70
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004877982	0	36	-1.0	-53.38	299.66	2.35	-51.03
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004877983	0	39	-1.0	-49.91	305.47	3.32	-46.59
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004877984	0	42	-1.0	-49.72	322.35	3.92	-45.80
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004877985	0	42	-1.0	-52.40	332.97	5.07	-47.33
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004877986	0	36	-1.0	-51.62	308.11	3.38	-48.24
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004877987	0	44	-1.0	-46.43	332.48	3.85	-42.58
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004877988	0	41	-1.0	-56.74	334.37	3.17	-53.57
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004877989	0	42	-1.0	-54.41	338.33	5.12	-49.29
CCOCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004877990	0	39	-1.0	-50.96	313.86	2.27	-48.69
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004877991	0	39	-1.0	-50.19	308.77	3.32	-46.87
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004877992	0	44	-1.0	-48.34	339.85	4.12	-44.22
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004877993	0	39	-1.0	-51.95	321.32	2.15	-49.80
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004877994	0	43	-1.0	-49.27	333.30	4.49	-44.78
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004877995	0	37	-1.0	-51.31	323.16	3.12	-48.19
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004877996	0	40	-1.0	-54.20	321.00	4.31	-49.89
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004877997	0	40	-1.0	-44.48	328.79	-0.85	-45.33
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004877998	0	39	-1.0	-50.44	320.90	3.07	-47.37
CCSCCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004877999	0	42	-1.0	-46.03	345.49	4.18	-41.85
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004878000	0	41	-1.0	-50.13	324.41	1.33	-48.80
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004878001	0	41	-1.0	-46.28	333.40	3.74	-42.54
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCOC	REAL250004878002	0	42	-1.0	-49.93	334.46	1.89	-48.04
CCOC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878003	0	42	-1.0	-51.70	334.09	2.98	-48.72
CCOCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878004	0	45	-1.0	-49.85	356.31	2.86	-46.99
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004878005	0	45	-1.0	-46.58	355.09	2.84	-43.74
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004878006	0	40	-1.0	-58.23	322.26	2.90	-55.33
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004878007	0	43	-1.0	-51.43	345.53	3.86	-47.57
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004878008	0	42	-1.0	-53.86	338.32	5.13	-48.73
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004878009	0	45	-1.0	-49.09	342.49	4.65	-44.44
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC1C	REAL250004878010	0	39	-1.0	-50.26	311.19	3.51	-46.75
CCC(CC)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878011	0	44	-1.0	-48.39	334.47	4.61	-43.78
CCCCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878012	0	47	-1.0	-47.91	365.28	5.16	-42.75
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004878013	0	42	-1.0	-55.58	340.10	0.37	-55.21
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004878014	0	43	-1.0	-54.35	335.39	3.07	-51.28
CCOC1CC1C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878015	0	43	-1.0	-48.12	345.37	2.74	-45.38
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004878016	0	40	-1.0	-44.45	323.31	3.05	-41.40
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004878017	0	42	-1.0	-46.73	338.52	0.57	-46.16
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004878018	0	39	-1.0	-53.42	321.25	3.18	-50.24
C=CCSCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878019	0	40	-1.0	-49.35	336.62	3.94	-45.41
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004878020	0	39	-1.0	-52.89	317.23	3.00	-49.89
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004878021	0	42	-1.0	-57.28	335.55	2.07	-55.21
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004878022	0	42	-1.0	-49.76	342.09	4.01	-45.75
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CSC	REAL250004878023	0	36	-1.0	-49.15	302.35	2.48	-46.67
CCC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878024	0	41	-1.0	-48.88	317.97	3.35	-45.53
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCSC	REAL250004878025	0	39	-1.0	-45.96	324.02	3.29	-42.67
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004878026	0	41	-1.0	-49.19	319.72	3.26	-45.93
CCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878027	0	41	-1.0	-48.16	322.29	3.60	-44.56
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004878028	0	39	-1.0	-48.56	310.22	3.59	-44.97
CCCSCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878029	0	42	-1.0	-49.18	345.31	4.17	-45.01
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004878030	0	43	-1.0	-50.24	336.88	4.75	-45.49
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004878031	0	43	-1.0	-52.14	334.72	4.64	-47.50
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004878032	0	39	-1.0	-51.21	312.23	2.02	-49.19
CCOC(CC)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878033	0	45	-1.0	-50.71	355.11	3.84	-46.87
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878034	0	45	-1.0	-49.73	351.96	4.86	-44.87
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004878035	0	38	-1.0	-63.42	320.82	-0.84	-64.26
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004878036	0	39	-1.0	-51.21	312.23	2.02	-49.19
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004878037	0	45	-1.0	-47.96	347.18	4.84	-43.12
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004878038	0	42	-1.0	-51.31	334.14	3.01	-48.30
C=CCCOCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878039	0	43	-1.0	-50.52	348.17	3.64	-46.88
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004878040	0	40	-1.0	-45.10	319.82	-0.38	-45.48
CCCOCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878041	0	42	-1.0	-50.85	335.36	3.07	-47.78
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCCOC	REAL250004878042	0	45	-1.0	-47.56	355.96	2.67	-44.89
CCC(OC)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878043	0	42	-1.0	-50.16	333.37	2.86	-47.30
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004878044	0	39	-1.0	-48.19	315.85	2.61	-45.58
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)CC	REAL250004878045	0	44	-1.0	-50.12	333.94	3.75	-46.37
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004878046	0	42	-1.0	-49.99	332.10	2.61	-47.38
CCCC(C)CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878047	0	47	-1.0	-47.73	357.23	4.81	-42.92
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004878048	0	43	-1.0	-47.45	332.47	2.21	-45.24
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004878049	0	35	-1.0	-54.99	302.63	1.26	-53.73
CCC=C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878050	0	42	-1.0	-51.69	330.29	4.25	-47.44
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004878051	0	38	-1.0	-53.36	313.74	-0.31	-53.67
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004878052	0	45	-1.0	-50.91	341.68	4.45	-46.46
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004878053	0	35	-1.0	-53.34	294.17	-1.13	-54.47
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)COC	REAL250004878054	0	42	-1.0	-46.49	332.66	1.81	-44.68
C=CCOCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878055	0	40	-1.0	-51.12	326.77	2.85	-48.27
CCCCOCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878056	0	45	-1.0	-50.62	356.86	3.86	-46.76
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004878057	0	42	-1.0	-46.43	342.43	3.85	-42.58
C=CCCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878058	0	39	-1.0	-47.82	313.60	3.38	-44.44
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004878059	0	42	-1.0	-48.27	332.40	4.39	-43.88
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004878060	0	44	-1.0	-48.19	333.87	3.88	-44.31
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004878061	0	47	-1.0	-47.22	345.75	4.20	-43.02
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004878062	0	42	-1.0	-52.68	325.73	2.47	-50.21
CCCC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878063	0	44	-1.0	-49.17	339.46	4.11	-45.06
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004878064	0	47	-1.0	-48.67	356.02	4.51	-44.16
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004878065	0	40	-1.0	-49.10	314.82	3.83	-45.27
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004878066	0	43	-1.0	-48.28	333.51	2.09	-46.19
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004878067	0	42	-1.0	-48.96	327.19	4.12	-44.84
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)CC	REAL250004878068	0	47	-1.0	-46.63	346.71	4.33	-42.30
CCC=CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878069	0	39	-1.0	-50.49	313.96	3.43	-47.06
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004878070	0	41	-1.0	-49.53	328.13	3.30	-46.23
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(CC)CC1	REAL250004878071	0	42	-1.0	-51.46	332.35	4.04	-47.42
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004878072	0	45	-1.0	-48.50	349.02	4.90	-43.60
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004878073	0	38	-1.0	-50.72	307.04	1.92	-48.80
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004878074	0	42	-1.0	-48.44	329.79	4.17	-44.27
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004878075	0	41	-1.0	-55.22	328.79	3.18	-52.04
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(CC)CCC1	REAL250004878076	0	45	-1.0	-51.69	343.03	4.35	-47.34
CCOCCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878077	0	42	-1.0	-46.27	334.82	2.09	-44.18
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004878078	0	42	-1.0	-50.75	324.65	3.86	-46.89
C=CCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878079	0	42	-1.0	-48.16	335.10	4.16	-44.00
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004878080	0	39	-1.0	-44.08	319.26	3.51	-40.57
CCCC1(C(=O)[N-]S(=O)(=O)CCC(C)(C)CC)CC1	REAL250004878081	0	45	-1.0	-51.95	353.68	4.79	-47.16
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004878082	0	40	-1.0	-52.38	317.34	3.96	-48.42
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004878083	0	40	-1.0	-58.11	326.09	3.98	-54.13
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004878084	0	40	-1.0	-52.03	318.46	4.04	-47.99
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004878085	0	43	-1.0	-51.87	334.00	2.21	-49.66
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004878086	0	43	-1.0	-50.38	334.49	1.96	-48.42
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004878087	0	45	-1.0	-49.04	350.45	2.50	-46.54
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004878088	0	41	-1.0	-49.25	334.13	3.25	-46.00
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004878089	0	41	-1.0	-49.77	328.17	3.26	-46.51
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC1(C)CC	REAL250004878090	0	45	-1.0	-49.88	343.46	4.64	-45.24
CC=C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878091	0	39	-1.0	-51.74	309.72	3.43	-48.31
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004878092	0	43	-1.0	-51.00	337.12	4.77	-46.23
CCC(CC)CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878093	0	47	-1.0	-48.47	353.77	4.65	-43.82
CCC(=CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC)CC	REAL250004878094	0	45	-1.0	-49.36	348.03	4.77	-44.59
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004878095	0	41	-1.0	-50.72	333.34	3.30	-47.42
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004878096	0	45	-1.0	-52.00	345.14	4.41	-47.59
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004878097	0	40	-1.0	-44.94	324.07	3.63	-41.31
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004878098	0	42	-1.0	-49.90	327.01	3.99	-45.91
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004878099	0	39	-1.0	-50.42	309.50	3.52	-46.90
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C=CSC	REAL250004878100	0	37	-1.0	-49.54	314.94	2.96	-46.58
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004878101	0	42	-1.0	-49.56	326.43	3.99	-45.57
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004878102	0	41	-1.0	-56.00	334.20	3.20	-52.80
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004878103	0	45	-1.0	-47.14	351.32	2.46	-44.68
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004878104	0	39	-1.0	-50.36	320.05	3.17	-47.19
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004878105	0	42	-1.0	-50.27	339.84	3.84	-46.43
CCC(SC)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878106	0	42	-1.0	-47.10	341.55	3.87	-43.23
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004878107	0	43	-1.0	-52.81	333.55	3.32	-49.49
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004878108	0	43	-1.0	-52.52	335.56	4.64	-47.88
CCC(C)OCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878109	0	45	-1.0	-51.61	354.90	3.82	-47.79
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004878110	0	42	-1.0	-49.55	326.40	3.99	-45.56
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004878111	0	40	-1.0	-51.48	316.25	1.17	-50.31
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004878112	0	45	-1.0	-50.58	343.09	4.54	-46.04
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004878113	0	45	-1.0	-51.87	348.16	3.40	-48.47
C#CCCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878114	0	43	-1.0	-48.05	349.57	4.90	-43.15
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004878115	0	43	-1.0	-53.51	340.36	3.27	-50.24
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004878116	0	38	-1.0	-49.63	312.01	-0.37	-50.00
C#CCOCCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878117	0	41	-1.0	-46.94	340.60	2.64	-44.30
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004878118	0	45	-1.0	-49.90	343.98	4.56	-45.34
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004878119	0	37	-1.0	-45.33	306.83	2.48	-42.85
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(CC)CC	REAL250004878120	0	47	-1.0	-50.80	349.87	4.22	-46.58
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004878121	0	41	-1.0	-51.19	323.99	2.24	-48.95
CC#CCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878122	0	43	-1.0	-50.66	349.89	5.08	-45.58
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004878123	0	43	-1.0	-46.90	332.75	1.85	-45.05
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004878124	0	43	-1.0	-49.81	332.94	4.49	-45.32
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004878125	0	43	-1.0	-49.28	333.89	2.28	-47.00
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004878126	0	39	-1.0	-46.05	317.95	-0.26	-46.31
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004878127	0	45	-1.0	-49.48	354.00	2.66	-46.82
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878128	0	47	-1.0	-48.33	351.87	4.51	-43.82
C#CCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878129	0	40	-1.0	-49.77	328.07	4.12	-45.65
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004878130	0	42	-1.0	-48.19	330.22	4.06	-44.13
CCC(C)CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878131	0	44	-1.0	-47.91	335.74	4.05	-43.86
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004878132	0	39	-1.0	-50.25	311.18	3.51	-46.74
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004878133	0	41	-1.0	-53.07	334.34	3.44	-49.63
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004878134	0	39	-1.0	-53.70	321.57	3.18	-50.52
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004878135	0	39	-1.0	-56.04	318.38	1.49	-54.55
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004878136	0	43	-1.0	-46.25	334.65	2.16	-44.09
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004878137	0	41	-1.0	-48.34	325.83	3.37	-44.97
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004878138	0	39	-1.0	-49.67	320.04	3.00	-46.67
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004878139	0	45	-1.0	-50.03	348.59	4.00	-46.03
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004878140	0	42	-1.0	-48.43	329.26	3.96	-44.47
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004878141	0	39	-1.0	-50.26	311.18	3.51	-46.75
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004878142	0	43	-1.0	-57.30	345.37	3.51	-53.79
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004878143	0	37	-1.0	-49.85	307.76	2.35	-47.50
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004878144	0	42	-1.0	-51.53	329.34	4.03	-47.50
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004878145	0	39	-1.0	-47.85	312.44	3.38	-44.47
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004878146	0	39	-1.0	-48.96	322.42	3.73	-45.23
CCCCC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878147	0	47	-1.0	-48.98	360.94	4.90	-44.08
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004878148	0	38	-1.0	-44.49	310.87	1.21	-43.28
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004878149	0	45	-1.0	-51.23	341.34	3.12	-48.11
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004878150	0	35	-1.0	-51.06	303.36	1.41	-49.65
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004878151	0	42	-1.0	-40.05	331.76	3.46	-36.59
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004878152	0	45	-1.0	-48.32	342.74	2.34	-45.98
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004878153	0	38	-1.0	-47.16	313.45	3.09	-44.07
CC=C(CC)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878154	0	42	-1.0	-52.04	330.68	4.12	-47.92
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004878155	0	41	-1.0	-51.07	326.42	1.49	-49.58
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004878156	0	43	-1.0	-52.21	339.54	3.60	-48.61
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004878157	0	41	-1.0	-49.70	333.69	3.29	-46.41
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004878158	0	41	-1.0	-45.48	329.34	3.44	-42.04
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004878159	0	43	-1.0	-48.48	334.00	2.16	-46.32
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004878160	0	40	-1.0	-48.62	334.29	3.91	-44.71
CCC(C)CCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878161	0	47	-1.0	-48.29	358.08	4.77	-43.52
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004878162	0	45	-1.0	-49.85	341.10	4.33	-45.52
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004878163	0	36	-1.0	-48.63	303.61	1.67	-46.96
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004878164	0	38	-1.0	-51.13	315.67	0.49	-50.64
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878165	0	42	-1.0	-50.49	332.58	4.28	-46.21
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004878166	0	36	-1.0	-47.58	302.80	2.99	-44.59
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004878167	0	47	-1.0	-48.29	361.35	4.89	-43.40
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004878168	0	35	-1.0	-53.23	301.90	1.81	-51.42
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878169	0	41	-1.0	-53.67	339.87	3.52	-50.15
CCC(C)=CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878170	0	42	-1.0	-49.89	330.46	4.08	-45.81
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878171	0	42	-1.0	-48.96	328.48	3.66	-45.30
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004878172	0	40	-1.0	-49.57	334.40	4.19	-45.38
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004878173	0	43	-1.0	-50.79	343.48	5.09	-45.70
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878174	0	45	-1.0	-49.80	348.87	4.35	-45.45
CCC1CC1C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878175	0	42	-1.0	-49.59	327.12	4.22	-45.37
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004878176	0	41	-1.0	-54.10	327.38	3.47	-50.63
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004878177	0	39	-1.0	-51.80	321.64	3.34	-48.46
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004878178	0	40	-1.0	-56.30	327.27	3.64	-52.66
CCCC(OC)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878179	0	45	-1.0	-50.22	354.87	3.64	-46.58
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004878180	0	39	-1.0	-59.57	320.78	2.12	-57.45
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878181	0	45	-1.0	-50.34	354.08	5.06	-45.28
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004878182	0	35	-1.0	-49.85	303.06	1.51	-48.34
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004878183	0	45	-1.0	-48.27	353.90	5.17	-43.10
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004878184	0	42	-1.0	-48.91	331.61	4.26	-44.65
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004878185	0	38	-1.0	-53.46	316.28	0.65	-52.81
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004878186	0	39	-1.0	-52.30	316.03	3.97	-48.33
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878187	0	43	-1.0	-48.33	343.17	4.34	-43.99
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004878188	0	40	-1.0	-46.66	319.51	1.36	-45.30
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004878189	0	42	-1.0	-48.38	338.78	4.17	-44.21
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004878190	0	45	-1.0	-50.49	343.25	4.50	-45.99
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004878191	0	40	-1.0	-54.12	329.44	2.06	-52.06
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004878192	0	45	-1.0	-49.27	346.14	4.69	-44.58
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004878193	0	38	-1.0	-44.18	318.76	3.20	-40.98
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004878194	0	44	-1.0	-50.52	337.72	4.80	-45.72
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004878195	0	40	-1.0	-50.69	322.25	4.31	-46.38
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004878196	0	39	-1.0	-49.18	320.41	3.70	-45.48
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004878197	0	40	-1.0	-49.80	324.77	4.11	-45.69
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004878198	0	39	-1.0	-54.51	314.19	3.61	-50.90
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878199	0	45	-1.0	-48.53	344.90	4.17	-44.36
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004878200	0	36	-1.0	-47.54	296.47	2.90	-44.64
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004878201	0	40	-1.0	-48.36	319.88	2.07	-46.29
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004878202	0	41	-1.0	-47.74	326.06	3.01	-44.73
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004878203	0	42	-1.0	-52.68	329.87	4.25	-48.43
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004878204	0	42	-1.0	-48.60	343.14	4.12	-44.48
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004878205	0	39	-1.0	-52.85	313.69	3.92	-48.93
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004878206	0	41	-1.0	-51.67	326.07	2.05	-49.62
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878207	0	47	-1.0	-50.33	355.43	4.51	-45.82
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004878208	0	43	-1.0	-49.36	331.78	4.60	-44.76
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004878209	0	45	-1.0	-51.03	342.73	4.28	-46.75
CCCC=CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878210	0	42	-1.0	-50.38	335.46	4.21	-46.17
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004878211	0	39	-1.0	-53.26	318.52	3.01	-50.25
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004878212	0	43	-1.0	-49.50	342.73	1.47	-48.03
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004878213	0	43	-1.0	-49.04	339.39	2.33	-46.71
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004878214	0	38	-1.0	-43.54	305.81	2.83	-40.71
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004878215	0	38	-1.0	-47.74	311.72	-1.35	-49.09
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004878216	0	41	-1.0	-49.52	325.34	2.20	-47.32
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004878217	0	43	-1.0	-49.88	333.55	4.67	-45.21
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004878218	0	43	-1.0	-50.30	337.95	4.70	-45.60
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004878219	0	38	-1.0	-46.93	313.40	2.38	-44.55
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004878220	0	39	-1.0	-53.83	317.79	3.30	-50.53
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878221	0	45	-1.0	-53.10	347.59	3.39	-49.71
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004878222	0	37	-1.0	-53.71	307.79	1.46	-52.25
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C=CCOC	REAL250004878223	0	40	-1.0	-51.58	326.23	1.71	-49.87
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004878224	0	37	-1.0	-46.10	320.47	2.88	-43.22
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004878225	0	38	-1.0	-54.54	312.64	2.25	-52.29
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004878226	0	37	-1.0	-52.55	310.60	0.04	-52.51
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004878227	0	39	-1.0	-52.93	321.24	3.05	-49.88
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004878228	0	39	-1.0	-50.59	316.05	2.38	-48.21
CCCC(CC)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878229	0	47	-1.0	-48.98	356.88	4.82	-44.16
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004878230	0	44	-1.0	-52.40	354.75	5.80	-46.60
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878231	0	45	-1.0	-46.04	341.14	4.25	-41.79
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004878232	0	40	-1.0	-51.90	324.23	3.06	-48.84
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004878233	0	43	-1.0	-53.15	336.09	3.13	-50.02
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004878234	0	43	-1.0	-50.46	333.97	4.99	-45.47
C#CCSCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878235	0	38	-1.0	-50.62	329.59	3.90	-46.72
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004878236	0	37	-1.0	-59.34	308.39	1.75	-57.59
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004878237	0	38	-1.0	-47.47	314.28	2.44	-45.03
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004878238	0	43	-1.0	-52.52	335.26	4.63	-47.89
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004878239	0	43	-1.0	-50.36	334.68	4.36	-46.00
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878240	0	45	-1.0	-47.02	349.17	4.58	-42.44
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004878241	0	36	-1.0	-46.33	305.77	2.47	-43.86
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004878242	0	43	-1.0	-49.51	334.45	4.35	-45.16
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004878243	0	42	-1.0	-49.12	338.90	0.37	-48.75
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004878244	0	45	-1.0	-48.49	348.75	4.75	-43.74
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004878245	0	39	-1.0	-53.50	310.46	3.42	-50.08
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004878246	0	43	-1.0	-52.47	339.94	3.54	-48.93
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004878247	0	39	-1.0	-50.61	317.77	3.65	-46.96
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004878248	0	41	-1.0	-44.01	324.71	3.34	-40.67
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004878249	0	41	-1.0	-52.32	325.35	3.20	-49.12
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004878250	0	42	-1.0	-51.25	333.72	4.21	-47.04
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878251	0	45	-1.0	-48.26	356.71	4.83	-43.43
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004878252	0	37	-1.0	-44.52	310.80	3.26	-41.26
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004878253	0	40	-1.0	-50.17	329.88	3.23	-46.94
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004878254	0	37	-1.0	-57.03	306.77	3.10	-53.93
C=C(C)CCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878255	0	42	-1.0	-47.90	335.21	4.04	-43.86
CCC(C(=O)[N-]S(=O)(=O)CCC(C)(C)CC)C(C)C	REAL250004878256	0	47	-1.0	-47.40	349.69	5.18	-42.22
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004878257	0	45	-1.0	-50.12	347.27	4.57	-45.55
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004878258	0	40	-1.0	-52.25	324.19	4.40	-47.85
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004878259	0	39	-1.0	-49.92	312.65	3.44	-46.48
CCC(F)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878260	0	38	-1.0	-47.14	307.26	2.87	-44.27
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004878261	0	45	-1.0	-50.34	341.22	4.20	-46.14
C#CC1(C(=O)[N-]S(=O)(=O)CCC(C)(C)CC)CCCC1	REAL250004878262	0	44	-1.0	-51.37	347.48	4.86	-46.51
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004878263	0	41	-1.0	-50.18	323.94	2.69	-47.49
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004878264	0	39	-1.0	-48.76	316.97	-1.12	-49.88
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004878265	0	36	-1.0	-44.97	296.60	2.94	-42.03
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004878266	0	37	-1.0	-49.62	309.61	1.22	-48.40
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004878267	0	45	-1.0	-48.33	353.09	4.83	-43.50
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004878268	0	40	-1.0	-50.90	324.85	4.24	-46.66
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004878269	0	42	-1.0	-47.50	339.16	4.42	-43.08
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004878270	0	38	-1.0	-47.71	311.67	-1.34	-49.05
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004878271	0	38	-1.0	-47.74	311.70	-1.34	-49.08
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004878272	0	43	-1.0	-52.15	340.65	4.96	-47.19
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004878273	0	43	-1.0	-46.35	345.18	2.87	-43.48
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004878274	0	42	-1.0	-56.00	329.48	3.93	-52.07
CCSC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878275	0	42	-1.0	-50.71	342.26	3.95	-46.76
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004878276	0	41	-1.0	-46.89	328.92	3.61	-43.28
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004878277	0	39	-1.0	-50.25	311.18	3.51	-46.74
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004878278	0	44	-1.0	-47.24	344.20	4.11	-43.13
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878279	0	39	-1.0	-46.21	330.62	3.91	-42.30
CCC(CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC)OC	REAL250004878280	0	45	-1.0	-49.48	347.99	3.24	-46.24
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004878281	0	45	-1.0	-50.72	351.65	4.83	-45.89
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004878282	0	41	-1.0	-52.18	323.42	2.01	-50.17
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004878283	0	43	-1.0	-49.24	333.30	4.49	-44.75
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004878284	0	41	-1.0	-48.83	329.94	3.20	-45.63
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004878285	0	40	-1.0	-47.31	328.93	3.05	-44.26
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004878286	0	42	-1.0	-41.79	336.75	3.45	-38.34
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004878287	0	42	-1.0	-49.87	332.28	3.98	-45.89
CCSCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878288	0	39	-1.0	-49.59	323.81	3.38	-46.21
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004878289	0	43	-1.0	-53.54	336.68	3.31	-50.23
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004878290	0	43	-1.0	-49.87	332.89	4.74	-45.13
CCC=CC=CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878291	0	43	-1.0	-50.81	349.13	4.87	-45.94
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004878292	0	43	-1.0	-49.16	335.33	4.57	-44.59
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004878293	0	44	-1.0	-49.17	350.37	4.52	-44.65
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004878294	0	39	-1.0	-49.92	318.16	1.59	-48.33
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004878295	0	40	-1.0	-53.30	324.87	4.14	-49.16
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004878296	0	41	-1.0	-50.71	323.98	2.25	-48.46
C=CC1(C(=O)[N-]S(=O)(=O)CCC(C)(C)CC)CCC1	REAL250004878297	0	43	-1.0	-51.45	334.35	4.63	-46.82
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004878298	0	43	-1.0	-51.88	337.92	4.66	-47.22
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004878299	0	37	-1.0	-49.51	307.90	2.37	-47.14
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004878300	0	39	-1.0	-51.21	312.23	2.02	-49.19
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004878301	0	43	-1.0	-50.90	328.58	4.45	-46.45
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004878302	0	41	-1.0	-56.49	334.26	3.23	-53.26
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004878303	0	36	-1.0	-47.63	302.81	2.99	-44.64
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004878304	0	36	-1.0	-47.58	302.80	2.99	-44.59
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004878305	0	43	-1.0	-52.46	339.23	4.69	-47.77
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004878306	0	39	-1.0	-55.01	317.66	3.28	-51.73
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004878307	0	42	-1.0	-47.82	331.72	4.12	-43.70
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004878308	0	41	-1.0	-48.06	323.49	1.85	-46.21
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004878309	0	42	-1.0	-49.39	322.02	4.18	-45.21
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004878310	0	43	-1.0	-49.17	329.95	1.99	-47.18
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004878311	0	39	-1.0	-47.80	316.82	3.75	-44.05
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004878312	0	44	-1.0	-48.01	344.82	4.14	-43.87
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004878313	0	38	-1.0	-53.58	314.26	3.91	-49.67
C#CCOCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878314	0	38	-1.0	-52.97	319.65	2.81	-50.16
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250004878315	0	38	-1.0	-51.35	312.67	3.96	-47.39
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004878316	0	37	-1.0	-47.49	304.24	-1.23	-48.72
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004878317	0	44	-1.0	-52.01	336.86	4.99	-47.02
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004878318	0	43	-1.0	-50.79	341.29	4.77	-46.02
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004878319	0	38	-1.0	-50.10	316.05	-0.19	-50.29
C=CC1(S(=O)(=O)[N-]C(=O)COCCCCCC)CC1	REAL250004878320	0	41	-1.0	-53.80	346.22	4.87	-48.93
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)O2)CC1	REAL250004878321	0	26	-1.0	-50.01	262.76	2.41	-47.60
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)N=C2)CC1	REAL250004878322	0	33	-1.0	-57.42	299.30	2.85	-54.57
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CSC=C2)CC1	REAL250004878323	0	32	-1.0	-50.21	297.05	4.22	-45.99
C=CC1(S(=O)(=O)[N-]C(=O)C2CCOCC2)CC1	REAL250004878324	0	33	-1.0	-52.24	278.91	1.63	-50.61
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(F)=C2)CC1	REAL250004878325	0	29	-1.0	-46.87	275.98	4.03	-42.84
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)C(F)=C2)CC1	REAL250004878326	0	33	-1.0	-54.61	298.91	3.30	-51.31
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)S2)CC1	REAL250004878327	0	32	-1.0	-56.28	295.31	4.21	-52.07
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(C)O2)CC1	REAL250004878328	0	33	-1.0	-55.63	300.15	4.01	-51.62
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004878329	0	30	-1.0	-54.42	284.13	4.29	-50.13
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(F)=C2)CC1	REAL250004878330	0	32	-1.0	-50.81	292.09	4.56	-46.25
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCCCC2)CC1	REAL250004878331	0	38	-1.0	-51.83	305.54	4.73	-47.10
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2Cl)CC1	REAL250004878332	0	32	-1.0	-52.63	299.55	4.91	-47.72
C=CC1(S(=O)(=O)[N-]C(=O)COC2=CC=C(C)C=C2)CC1	REAL250004878333	0	36	-1.0	-54.88	315.99	4.96	-49.92
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC(F)=C2)CC1	REAL250004878334	0	29	-1.0	-48.00	276.12	4.04	-43.96
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2OC)CC1	REAL250004878335	0	36	-1.0	-56.43	313.99	3.85	-52.58
C=CC1(S(=O)(=O)[N-]C(=O)CN2CCSC2=O)CC1	REAL250004878336	0	31	-1.0	-58.80	289.56	1.84	-56.96
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)SC(C)=C2)CC1	REAL250004878337	0	32	-1.0	-54.72	293.26	4.29	-50.43
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)C=C2)CC1	REAL250004878338	0	35	-1.0	-52.63	307.07	5.17	-47.46
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(F)=C2)CC1	REAL250004878339	0	32	-1.0	-52.73	289.98	4.62	-48.11
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(OC)=C2)CC1	REAL250004878340	0	36	-1.0	-56.31	312.82	3.94	-52.37
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)N=C2)CC1	REAL250004878341	0	32	-1.0	-50.38	290.39	0.63	-49.75
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(C)=O)=CN2C)CC1	REAL250004878342	0	35	-1.0	-52.87	309.07	4.18	-48.69
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)CC1	REAL250004878343	0	36	-1.0	-54.41	287.99	4.24	-50.17
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2Cl)CC1	REAL250004878344	0	29	-1.0	-55.87	275.82	4.38	-51.49
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)CC1	REAL250004878345	0	29	-1.0	-50.33	269.69	3.97	-46.36
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)C=C2)CC1	REAL250004878346	0	29	-1.0	-50.48	280.01	4.43	-46.05
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)CC1	REAL250004878347	0	28	-1.0	-52.93	258.26	2.13	-50.80
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)CC1	REAL250004878348	0	29	-1.0	-50.91	275.90	3.61	-47.30
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C([N+](=O)[O-])C=C2)CC1	REAL250004878349	0	31	-1.0	-46.50	291.47	4.58	-41.92
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=CS2)CC1	REAL250004878350	0	29	-1.0	-53.92	271.38	3.47	-50.45
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)S2)CC1	REAL250004878351	0	29	-1.0	-55.25	276.31	3.62	-51.63
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=C2)CC1	REAL250004878352	0	29	-1.0	-53.78	280.02	4.42	-49.36
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)CC1	REAL250004878353	0	30	-1.0	-55.27	278.24	3.19	-52.08
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)C=C2)CC1	REAL250004878354	0	33	-1.0	-55.13	292.70	3.22	-51.91
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)CC1	REAL250004878355	0	29	-1.0	-60.88	267.85	3.96	-56.92
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)CC1	REAL250004878356	0	29	-1.0	-56.60	263.32	3.90	-52.70
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2)CC1	REAL250004878357	0	35	-1.0	-51.59	307.09	5.29	-46.30
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2)CC1	REAL250004878358	0	35	-1.0	-52.63	287.86	4.04	-48.59
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)C)C=C2)CC1	REAL250004878359	0	38	-1.0	-55.88	323.44	5.82	-50.06
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2)CC1	REAL250004878360	0	26	-1.0	-55.43	254.45	2.78	-52.65
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=C(F)C=C2)CC1	REAL250004878361	0	35	-1.0	-48.67	313.48	5.37	-43.30
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)C=C2F)CC1	REAL250004878362	0	33	-1.0	-58.81	297.24	3.27	-55.54
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)CC1	REAL250004878363	0	29	-1.0	-54.66	264.03	2.56	-52.10
C=CC1(S(=O)(=O)[N-]C(=O)CC2C=CCC2)CC1	REAL250004878364	0	33	-1.0	-53.06	281.46	4.02	-49.04
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(COC)=C2)CC1	REAL250004878365	0	36	-1.0	-58.48	318.36	3.63	-54.85
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(N2)SC=C3)CC1	REAL250004878366	0	30	-1.0	-53.14	286.88	2.73	-50.41
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(Cl)=CN2C)CC1	REAL250004878367	0	30	-1.0	-53.79	281.04	4.14	-49.65
C=CC1(S(=O)(=O)[N-]C(=O)C2C(C=C(C)C)C2(C)C)CC1	REAL250004878368	0	42	-1.0	-54.49	346.23	5.93	-48.56
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC(C)=C2)CC1	REAL250004878369	0	38	-1.0	-51.72	328.47	5.96	-45.76
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(OC)=C2)CC1	REAL250004878370	0	33	-1.0	-58.98	292.77	3.20	-55.78
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(OC)C=C2)CC1	REAL250004878371	0	36	-1.0	-52.12	315.17	3.79	-48.33
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3OCOC3=C2)CC1	REAL250004878372	0	32	-1.0	-54.29	289.31	2.59	-51.70
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004878373	0	30	-1.0	-49.85	284.09	4.30	-45.55
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)CC1	REAL250004878374	0	32	-1.0	-55.00	279.32	4.52	-50.48
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2C)CC1	REAL250004878375	0	35	-1.0	-55.52	300.70	5.19	-50.33
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C)=C2)CC1	REAL250004878376	0	35	-1.0	-57.90	306.10	5.23	-52.67
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(Cl)C=C2)CC1	REAL250004878377	0	32	-1.0	-48.85	302.40	5.01	-43.84
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CCCC2)CC1	REAL250004878378	0	38	-1.0	-51.54	311.36	4.89	-46.65
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OCC)C=C2)CC1	REAL250004878379	0	36	-1.0	-54.13	314.55	4.15	-49.98
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)CC1	REAL250004878380	0	29	-1.0	-54.65	269.70	3.97	-50.68
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=C2)CC1	REAL250004878381	0	32	-1.0	-49.06	292.08	4.56	-44.50
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CS2)CC1	REAL250004878382	0	26	-1.0	-54.51	254.48	2.83	-51.68
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2F)CC1	REAL250004878383	0	29	-1.0	-53.70	274.24	4.03	-49.67
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)C(C)=C2)CC1	REAL250004878384	0	38	-1.0	-53.60	324.09	5.69	-47.91
C=CC1(S(=O)(=O)[N-]C(=O)CC2=C(C)N(C)N=C2C)CC1	REAL250004878385	0	38	-1.0	-55.97	327.57	3.28	-52.69
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=C2)CC1	REAL250004878386	0	32	-1.0	-54.92	283.23	2.05	-52.87
C=CC1(S(=O)(=O)[N-]C(=O)CCN2N=C(C)C=C2C)CC1	REAL250004878387	0	38	-1.0	-51.33	329.75	3.52	-47.81
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(CCC)=NN2)CC1	REAL250004878388	0	35	-1.0	-49.43	309.30	2.31	-47.12
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=N2)CC1	REAL250004878389	0	31	-1.0	-59.38	280.73	2.61	-56.77
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3N=CC=CN3N=C2)CC1	REAL250004878390	0	31	-1.0	-68.89	287.00	2.75	-66.14
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC)C=C2)CC1	REAL250004878391	0	35	-1.0	-56.19	306.18	5.35	-50.84
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2C)CC1	REAL250004878392	0	35	-1.0	-55.23	300.73	5.20	-50.03
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2F)CC1	REAL250004878393	0	32	-1.0	-55.33	291.08	4.53	-50.80
C=CC1(S(=O)(=O)[N-]C(=O)COC2=CC=CC=C2C)CC1	REAL250004878394	0	36	-1.0	-55.34	314.67	5.00	-50.34
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2)CC1	REAL250004878395	0	32	-1.0	-57.35	284.69	4.57	-52.78
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(C)=C2)CC1	REAL250004878396	0	35	-1.0	-57.96	301.66	5.11	-52.85
C=CC1(S(=O)(=O)[N-]C(=O)CSC2=CC=NC=C2)CC1	REAL250004878397	0	32	-1.0	-50.12	299.35	3.18	-46.94
C=CC1(S(=O)(=O)[N-]C(=O)C(C)OC2=CC=CC=C2)CC1	REAL250004878398	0	36	-1.0	-56.05	312.45	4.84	-51.21
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(OC)=C2)CC1	REAL250004878399	0	36	-1.0	-54.42	315.18	3.79	-50.63
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CCCCC2)CC1	REAL250004878400	0	41	-1.0	-51.22	327.88	5.46	-45.76
C=CC1(S(=O)(=O)[N-]C(=O)CCCC2=CC=CS2)CC1	REAL250004878401	0	35	-1.0	-51.87	318.79	5.17	-46.70
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(CC)S2)CC1	REAL250004878402	0	35	-1.0	-56.03	316.11	4.96	-51.07
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(CC)=C(C)S2)CC1	REAL250004878403	0	35	-1.0	-56.42	315.12	4.90	-51.52
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C)S2)CC1	REAL250004878404	0	31	-1.0	-53.24	288.39	2.26	-50.98
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)CC1	REAL250004878405	0	29	-1.0	-54.31	267.70	1.60	-52.71
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)=O)S2)CC1	REAL250004878406	0	31	-1.0	-52.41	299.02	3.45	-48.96
C=CC1(S(=O)(=O)[N-]C(=O)C2CC=CCC2)CC1	REAL250004878407	0	33	-1.0	-51.95	279.66	3.95	-48.00
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=C2)CC1	REAL250004878408	0	32	-1.0	-55.11	285.94	3.39	-51.72
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2C)CC1	REAL250004878409	0	36	-1.0	-55.25	313.13	5.53	-49.72
C=CC1(S(=O)(=O)[N-]C(=O)COC2=CC=CC(C)=C2)CC1	REAL250004878410	0	36	-1.0	-55.40	315.99	4.96	-50.44
C=CC1(S(=O)(=O)[N-]C(=O)COC2=CC=C(F)C=C2)CC1	REAL250004878411	0	33	-1.0	-51.41	301.00	4.34	-47.07
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)S2)CC1	REAL250004878412	0	26	-1.0	-49.30	271.49	3.46	-45.84
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC(C)=C2)CC1	REAL250004878413	0	36	-1.0	-54.78	317.00	5.67	-49.11
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2C)CC1	REAL250004878414	0	35	-1.0	-52.41	302.81	5.03	-47.38
C=CC1(S(=O)(=O)[N-]C(=O)CN2C=CC=CC2=O)CC1	REAL250004878415	0	32	-1.0	-61.82	289.84	3.12	-58.70
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCCC3=C2)CC1	REAL250004878416	0	36	-1.0	-58.10	308.85	5.81	-52.29
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=C(C)ON=C2C)CC1	REAL250004878417	0	37	-1.0	-49.37	324.23	4.05	-45.32
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(COC)C=C2)CC1	REAL250004878418	0	36	-1.0	-56.13	318.35	3.64	-52.49
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)C=C2)CC1	REAL250004878419	0	33	-1.0	-55.03	297.78	0.70	-54.33
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2F)CC1	REAL250004878420	0	35	-1.0	-54.56	312.63	5.33	-49.23
C=CC1(S(=O)(=O)[N-]C(=O)CSCC#N)CC1	REAL250004878421	0	27	-1.0	-53.54	269.53	2.57	-50.97
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CC=C3O2)CC1	REAL250004878422	0	32	-1.0	-56.58	292.77	4.19	-52.39
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)C2=CC=CC=C2)CC1	REAL250004878423	0	38	-1.0	-50.94	320.54	5.69	-45.25
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)CC1	REAL250004878424	0	30	-1.0	-57.06	263.98	3.62	-53.44
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(CCC3)S2)CC1	REAL250004878425	0	33	-1.0	-56.67	300.36	4.85	-51.82
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(C)C=C2)CC1	REAL250004878426	0	36	-1.0	-54.74	316.99	5.68	-49.06
C=CC1(S(=O)(=O)[N-]C(=O)CNC(=O)OC)CC1	REAL250004878427	0	30	-1.0	-47.08	275.16	-1.40	-48.48
C=CC1(S(=O)(=O)[N-]C(=O)CCSCC)CC1	REAL250004878428	0	32	-1.0	-48.82	291.86	3.63	-45.19
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC)O2)CC1	REAL250004878429	0	32	-1.0	-56.12	289.11	3.42	-52.70
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(N)=O)=C2)CC1	REAL250004878430	0	33	-1.0	-67.29	297.79	0.69	-66.60
C=CC1(S(=O)(=O)[N-]C(=O)C2CCN(C)C(=O)C2)CC1	REAL250004878431	0	36	-1.0	-51.51	304.44	2.05	-49.46
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)C=C2)CC1	REAL250004878432	0	32	-1.0	-49.34	288.10	2.68	-46.66
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2COC)CC1	REAL250004878433	0	36	-1.0	-54.41	311.17	3.77	-50.64
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)N(C)N=C2)CC1	REAL250004878434	0	35	-1.0	-55.53	305.55	2.78	-52.75
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CCC)N(C)N=C2)CC1	REAL250004878435	0	38	-1.0	-56.05	327.05	3.56	-52.49
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(CC)=NN2)CC1	REAL250004878436	0	32	-1.0	-49.86	287.80	1.53	-48.33
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CCCO2)CC1	REAL250004878437	0	36	-1.0	-53.17	303.57	2.60	-50.57
C=CC1(S(=O)(=O)[N-]C(=O)C2COCCO2)CC1	REAL250004878438	0	31	-1.0	-52.94	270.77	0.77	-52.17
C=CC1(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)CC1	REAL250004878439	0	31	-1.0	-49.05	279.77	3.19	-45.86
C=CC1(S(=O)(=O)[N-]C(=O)COC2CCCCC2)CC1	REAL250004878440	0	39	-1.0	-54.51	322.13	4.39	-50.12
C=CC1(S(=O)(=O)[N-]C(=O)CCCOCC)CC1	REAL250004878441	0	35	-1.0	-52.44	302.68	2.31	-50.13
C=CC1(S(=O)(=O)[N-]C(=O)CCOC(C)C)CC1	REAL250004878442	0	35	-1.0	-49.34	301.46	2.29	-47.05
C=CC1(S(=O)(=O)[N-]C(=O)CN(C)C(=O)OC)CC1	REAL250004878443	0	33	-1.0	-57.52	295.90	1.50	-56.02
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)NC2=O)CC1	REAL250004878444	0	32	-1.0	-54.09	291.48	0.28	-53.81
C=CC1(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)CC1	REAL250004878445	0	30	-1.0	-61.08	268.64	2.36	-58.72
C=CC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2CCCC3)CC1	REAL250004878446	0	35	-1.0	-59.02	301.94	3.75	-55.27
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C([N+](=O)[O-])N2)CC1	REAL250004878447	0	29	-1.0	-44.57	280.23	3.13	-41.44
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NN2C)CC1	REAL250004878448	0	33	-1.0	-51.99	298.04	2.64	-49.35
C=CC1(S(=O)(=O)[N-]C(=O)COCC2CC2)CC1	REAL250004878449	0	33	-1.0	-54.46	291.91	3.31	-51.15
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(C)(C)C)=NN2)CC1	REAL250004878450	0	38	-1.0	-50.24	326.65	2.68	-47.56
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)CC1	REAL250004878451	0	32	-1.0	-56.75	284.70	4.58	-52.17
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCCC2)CC1	REAL250004878452	0	35	-1.0	-51.82	288.88	4.09	-47.73
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2OCC)CC1	REAL250004878453	0	36	-1.0	-62.50	312.47	5.22	-57.28
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2C)CC1	REAL250004878454	0	35	-1.0	-55.84	296.16	5.07	-50.77
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)CC1	REAL250004878455	0	29	-1.0	-50.41	275.66	3.44	-46.97
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)CCCC)CC1	REAL250004878456	0	40	-1.0	-52.41	323.21	4.84	-47.57
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(CC#N)=C2)CC1	REAL250004878457	0	33	-1.0	-61.27	305.51	5.07	-56.20
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)C2=CC=CC=C2)CC1	REAL250004878458	0	38	-1.0	-51.82	312.78	5.99	-45.83
C=CC1(S(=O)(=O)[N-]C(=O)CCCCCC)CC1	REAL250004878459	0	37	-1.0	-50.64	311.65	4.62	-46.02
C=CC1(S(=O)(=O)[N-]C(=O)CCNC(=O)OCC)CC1	REAL250004878460	0	36	-1.0	-53.54	319.15	0.16	-53.38
C=CC1(S(=O)(=O)[N-]C(=O)CCNC(C)=O)CC1	REAL250004878461	0	32	-1.0	-58.37	286.47	-0.17	-58.54
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCCO2)CC1	REAL250004878462	0	33	-1.0	-56.84	281.68	2.46	-54.38
C=CC1(S(=O)(=O)[N-]C(=O)CSCCOC)CC1	REAL250004878463	0	33	-1.0	-50.45	303.86	1.91	-48.54
C=CC1(S(=O)(=O)[N-]C(=O)CCCC2CCCCC2)CC1	REAL250004878464	0	44	-1.0	-51.15	349.34	6.24	-44.91
C=CC1(S(=O)(=O)[N-]C(=O)C2CC2OCC)CC1	REAL250004878465	0	33	-1.0	-51.01	291.76	2.19	-48.82
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)CC1	REAL250004878466	0	30	-1.0	-46.84	269.67	2.50	-44.34
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2CC)CC1	REAL250004878467	0	33	-1.0	-46.58	288.49	3.19	-43.39
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C(C)C)CC1	REAL250004878468	0	36	-1.0	-47.39	308.57	3.99	-43.40
C=CC1(S(=O)(=O)[N-]C(=O)C(C)NC(C)=O)CC1	REAL250004878469	0	32	-1.0	-49.13	284.92	0.02	-49.11
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)O2)CC1	REAL250004878470	0	29	-1.0	-56.25	267.62	2.63	-53.62
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC=CC=C3)CC2)CC1	REAL250004878471	0	36	-1.0	-53.45	306.10	6.30	-47.15
C=CCSCC(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004878472	0	30	-1.0	-52.22	282.99	3.39	-48.83
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)CC1	REAL250004878473	0	29	-1.0	-55.78	263.60	2.45	-53.33
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=C2C)CC1	REAL250004878474	0	35	-1.0	-57.80	311.03	4.06	-53.74
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N2C)CC1	REAL250004878475	0	33	-1.0	-57.67	284.11	4.12	-53.55
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC([N+](=O)[O-])=CN2C)CC1	REAL250004878476	0	32	-1.0	-53.85	294.17	4.35	-49.50
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C([N+](=O)[O-])N2C)CC1	REAL250004878477	0	32	-1.0	-45.21	293.06	5.20	-40.01
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(COC)O2)CC1	REAL250004878478	0	33	-1.0	-56.67	301.28	1.69	-54.98
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2SC)CC1	REAL250004878479	0	33	-1.0	-58.39	299.01	4.86	-53.53
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC=C2C)CC1	REAL250004878480	0	32	-1.0	-51.34	285.70	4.59	-46.75
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3OCCC3=C2)CC1	REAL250004878481	0	34	-1.0	-55.31	299.18	3.75	-51.56
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=NN2)CC1	REAL250004878482	0	33	-1.0	-50.20	296.26	2.30	-47.90
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C)CC1	REAL250004878483	0	43	-1.0	-51.02	332.88	5.08	-45.94
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C(C)=C2)CC1	REAL250004878484	0	36	-1.0	-61.82	307.66	4.37	-57.45
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)CC1	REAL250004878485	0	32	-1.0	-51.13	287.82	3.41	-47.72
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CS2)CC1	REAL250004878486	0	32	-1.0	-50.52	297.29	4.39	-46.13
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(SC)C=C2)CC1	REAL250004878487	0	33	-1.0	-54.55	303.35	4.92	-49.63
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)ON=C2C)CC1	REAL250004878488	0	31	-1.0	-49.86	284.45	2.67	-47.19
C=CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=CC=C2)CC1	REAL250004878489	0	36	-1.0	-55.42	320.16	4.76	-50.66
C=CC1(S(=O)(=O)[N-]C(=O)COC2CCCC2)CC1	REAL250004878490	0	36	-1.0	-54.92	304.92	3.80	-51.12
C=CC1(S(=O)(=O)[N-]C(=O)C(C)NC(=O)CC)CC1	REAL250004878491	0	35	-1.0	-48.86	305.21	0.83	-48.03
C=CC1(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)CC1	REAL250004878492	0	32	-1.0	-50.43	288.06	2.46	-47.97
C=CC1(S(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O)CC1	REAL250004878493	0	33	-1.0	-67.02	303.40	-1.01	-68.03
C=CC1(S(=O)(=O)[N-]C(=O)CN(C)C(C)=O)CC1	REAL250004878494	0	32	-1.0	-59.87	283.24	1.58	-58.29
C=CC1(S(=O)(=O)[N-]C(=O)CSC(C)C)CC1	REAL250004878495	0	32	-1.0	-52.61	288.46	3.46	-49.15
C=CC1(S(=O)(=O)[N-]C(=O)CSCCCC)CC1	REAL250004878496	0	35	-1.0	-51.70	313.18	4.41	-47.29
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC=C2F)CC1	REAL250004878497	0	29	-1.0	-55.44	274.25	4.03	-51.41
C=CC1(S(=O)(=O)[N-]C(=O)COC2=NOC(C)=C2)CC1	REAL250004878498	0	32	-1.0	-56.03	294.42	1.23	-54.80
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC=C2OC)CC1	REAL250004878499	0	33	-1.0	-57.84	297.02	4.37	-53.47
C=CC1(S(=O)(=O)[N-]C(=O)CCN2C=CC=CC2=O)CC1	REAL250004878500	0	35	-1.0	-59.98	310.86	3.56	-56.42
C=CC1(S(=O)(=O)[N-]C(=O)CCCCNC(N)=O)CC1	REAL250004878501	0	37	-1.0	-58.71	322.38	-1.39	-60.10
C=CC1(S(=O)(=O)[N-]C(=O)CSC(C)(C)C)CC1	REAL250004878502	0	35	-1.0	-53.10	305.05	3.94	-49.16
C=CC1(S(=O)(=O)[N-]C(=O)CC2=C(C)ON=C2C)CC1	REAL250004878503	0	34	-1.0	-51.53	302.96	3.28	-48.25
C=CC1(S(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C)CC1	REAL250004878504	0	38	-1.0	-48.35	323.06	1.24	-47.11
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)ON=C2CC)CC1	REAL250004878505	0	34	-1.0	-50.70	305.88	3.41	-47.29
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)N(C3CC3)C2)CC1	REAL250004878506	0	37	-1.0	-53.95	314.55	3.03	-50.92
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)ON=C2C)CC1	REAL250004878507	0	37	-1.0	-51.36	326.11	4.04	-47.32
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=CNN=C32)CC1	REAL250004878508	0	32	-1.0	-73.70	289.93	2.69	-71.01
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3NN=CC3=CC=C2)CC1	REAL250004878508	1	32	-1.0	-59.41	287.71	2.68	-56.73
C=CC1(S(=O)(=O)[N-]C(=O)C2CC2(Cl)Cl)CC1	REAL250004878509	0	26	-1.0	-47.32	266.31	3.35	-43.97
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC)S2)CC1	REAL250004878510	0	32	-1.0	-55.14	297.79	4.42	-50.72
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(CC)C(C)=C2)CC1	REAL250004878511	0	39	-1.0	-61.77	329.49	5.26	-56.51
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2OC)CC1	REAL250004878512	0	36	-1.0	-62.27	312.01	4.97	-57.30
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2[N+](=O)[O-])CC1	REAL250004878513	0	31	-1.0	-66.05	287.54	5.36	-60.69
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC([N+](=O)[O-])=C2)CC1	REAL250004878514	0	31	-1.0	-55.84	291.48	4.57	-51.27
C=CC1(S(=O)(=O)[N-]C(=O)CCCCCCCC)CC1	REAL250004878515	0	43	-1.0	-50.98	354.65	6.18	-44.80
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2OC)CC1	REAL250004878516	0	33	-1.0	-61.96	290.62	4.30	-57.66
C=CC1(S(=O)(=O)[N-]C(=O)CCCCCCC)CC1	REAL250004878517	0	40	-1.0	-50.75	333.15	5.40	-45.35
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC=CC=C2)CC1	REAL250004878518	0	38	-1.0	-53.50	318.13	5.39	-48.11
C=CC1(S(=O)(=O)[N-]C(=O)C(OC)C2=CC=CC=C2)CC1	REAL250004878519	0	36	-1.0	-56.61	317.81	4.55	-52.06
C=CC1(S(=O)(=O)[N-]C(=O)CCCC2=CC=CC=C2)CC1	REAL250004878520	0	38	-1.0	-52.38	328.58	6.07	-46.31
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(C)C)=NN2)CC1	REAL250004878521	0	35	-1.0	-49.97	306.64	2.07	-47.90
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=CC=CC3=N2)CC1	REAL250004878522	0	32	-1.0	-64.27	292.02	4.23	-60.04
C=CC1(S(=O)(=O)[N-]C(=O)CSCCC)CC1	REAL250004878523	0	32	-1.0	-51.95	291.68	3.63	-48.32
C=CC1(S(=O)(=O)[N-]C(=O)C=C(C)C2CC2)CC1	REAL250004878524	0	33	-1.0	-53.28	282.59	4.20	-49.08
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(OC)=C2)CC1	REAL250004878525	0	32	-1.0	-53.56	290.65	0.62	-52.94
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(Cl)=C2)CC1	REAL250004878526	0	28	-1.0	-47.99	275.33	2.55	-45.44
C=CC1(S(=O)(=O)[N-]C(=O)C2=CNC(C(N)=O)=C2)CC1	REAL250004878527	0	31	-1.0	-65.80	286.82	-1.59	-67.39
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2OCO3)CC1	REAL250004878528	0	32	-1.0	-61.48	288.65	3.16	-58.32
C=CC1(S(=O)(=O)[N-]C(=O)C=C(C2CC2)C2CC2)CC1	REAL250004878529	0	37	-1.0	-53.62	311.17	5.50	-48.12
C=CC1(S(=O)(=O)[N-]C(=O)C=C(C)C2=CC=CC=C2)CC1	REAL250004878530	0	36	-1.0	-53.03	315.61	5.75	-47.28
C=CC1(S(=O)(=O)[N-]C(=O)C=C2CCCC2)CC1	REAL250004878531	0	33	-1.0	-54.51	280.38	4.08	-50.43
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NN2C)CC1	REAL250004878532	0	32	-1.0	-51.84	284.16	2.64	-49.20
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(OCC)=C2)CC1	REAL250004878533	0	36	-1.0	-58.69	314.63	4.13	-54.56
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CN(C)N=C2)CC1	REAL250004878534	0	35	-1.0	-52.95	309.88	3.08	-49.87
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)N=CS2)CC1	REAL250004878535	0	25	-1.0	-53.15	263.38	1.39	-51.76
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)C=CS2)CC1	REAL250004878536	0	35	-1.0	-54.86	311.09	4.74	-50.12
C=CC1(S(=O)(=O)[N-]C(=O)C(C)SCCCC)CC1	REAL250004878537	0	38	-1.0	-52.91	331.75	4.96	-47.95
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=NC=CS2)CC1	REAL250004878538	0	31	-1.0	-51.51	291.89	2.40	-49.11
C=CC1(S(=O)(=O)[N-]C(=O)CSCCC(C)C)CC1	REAL250004878539	0	38	-1.0	-51.61	330.75	4.92	-46.69
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)OCC)CC1	REAL250004878540	0	35	-1.0	-53.57	301.81	3.25	-50.32
C=CC1(S(=O)(=O)[N-]C(=O)C(C)OCC(C)C)CC1	REAL250004878541	0	38	-1.0	-54.88	321.84	3.94	-50.94
C=CC1(S(=O)(=O)[N-]C(=O)C=C(C)CCC)CC1	REAL250004878542	0	35	-1.0	-52.83	298.20	4.30	-48.53
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)S2)CC1	REAL250004878543	0	32	-1.0	-51.91	297.78	4.40	-47.51
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)C=CS2)CC1	REAL250004878544	0	32	-1.0	-54.06	291.86	4.19	-49.87
C=CC1(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)CC1	REAL250004878545	0	28	-1.0	-66.62	267.21	-1.40	-68.02
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2CCC3)CC1	REAL250004878546	0	36	-1.0	-58.56	305.78	5.75	-52.81
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C(C)C)CC1	REAL250004878547	0	38	-1.0	-57.08	327.29	3.47	-53.61
C=CC1(S(=O)(=O)[N-]C(=O)C(C)OCC2CC2)CC1	REAL250004878548	0	36	-1.0	-55.30	312.13	3.99	-51.31
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)CC1	REAL250004878549	0	35	-1.0	-50.64	293.73	4.31	-46.33
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCCCC2C)CC1	REAL250004878550	0	41	-1.0	-52.08	315.91	4.98	-47.10
C=CC1(S(=O)(=O)[N-]C(=O)CC(C2CC2)C2CC2)CC1	REAL250004878551	0	39	-1.0	-50.47	325.09	5.76	-44.71
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(CC)S2)CC1	REAL250004878552	0	31	-1.0	-53.51	292.87	2.43	-51.08
C=CCCOCC(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004878553	0	33	-1.0	-53.37	294.54	3.09	-50.28
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)NC2=O)CC1	REAL250004878554	0	32	-1.0	-68.13	287.48	1.74	-66.39
C=CC1(S(=O)(=O)[N-]C(=O)CCOCCOC)CC1	REAL250004878555	0	36	-1.0	-50.88	314.81	0.81	-50.07
C=CC1(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)CC1	REAL250004878556	0	30	-1.0	-47.28	266.23	-0.91	-48.19
C=CC1(S(=O)(=O)[N-]C(=O)C(C)OCCCC)CC1	REAL250004878557	0	38	-1.0	-54.23	323.48	3.99	-50.24
C=CC1(S(=O)(=O)[N-]C(=O)COCCC(C)C)CC1	REAL250004878558	0	38	-1.0	-53.41	320.79	3.82	-49.59
C=CC1(S(=O)(=O)[N-]C(=O)C(C)OCCC(C)C)CC1	REAL250004878559	0	41	-1.0	-54.19	341.04	4.51	-49.68
C=CC1(S(=O)(=O)[N-]C(=O)CCCCOC)CC1	REAL250004878560	0	35	-1.0	-50.20	302.32	2.13	-48.07
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C3CC3)=N2)CC1	REAL250004878561	0	32	-1.0	-58.68	300.80	2.96	-55.72
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004878562	0	36	-1.0	-54.30	314.55	3.81	-50.49
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)N(C)N=C2)CC1	REAL250004878563	0	36	-1.0	-55.65	312.98	3.42	-52.23
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3COCC3=C2)CC1	REAL250004878564	0	34	-1.0	-55.34	299.28	3.20	-52.14
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)S2)CC1	REAL250004878565	0	28	-1.0	-53.67	271.39	1.68	-51.99
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CSC=N2)CC1	REAL250004878566	0	29	-1.0	-57.13	282.02	2.20	-54.93
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)C2CCCCC2)CC1	REAL250004878567	0	44	-1.0	-50.80	340.34	5.84	-44.96
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)CC1	REAL250004878568	0	29	-1.0	-51.03	258.96	1.95	-49.08
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)N=C2)CC1	REAL250004878569	0	32	-1.0	-49.84	295.19	-1.03	-50.87
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(F)(F)F)CC2)CC1	REAL250004878570	0	29	-1.0	-48.45	271.28	3.58	-44.87
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)CC1	REAL250004878571	0	32	-1.0	-54.24	288.50	2.28	-51.96
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NN2CC)CC1	REAL250004878572	0	35	-1.0	-52.52	302.72	3.38	-49.14
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(C)=C2)CC1	REAL250004878573	0	35	-1.0	-52.89	307.07	5.16	-47.73
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCCCC2)CC1	REAL250004878574	0	38	-1.0	-52.60	298.92	4.53	-48.07
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C#N)C=C2)CC1	REAL250004878575	0	33	-1.0	-48.20	306.52	4.89	-43.31
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2F)CC1	REAL250004878576	0	29	-1.0	-59.67	274.14	4.03	-55.64
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCOCC2)CC1	REAL250004878577	0	36	-1.0	-50.77	292.69	2.01	-48.76
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(CC)N=C2C)CC1	REAL250004878578	0	38	-1.0	-57.06	331.17	3.46	-53.60
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCCC(C)C2)CC1	REAL250004878579	0	41	-1.0	-51.56	326.34	5.35	-46.21
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(Cl)=C2)CC1	REAL250004878580	0	32	-1.0	-50.33	302.41	5.00	-45.33
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)CCC)CC1	REAL250004878581	0	37	-1.0	-50.51	303.61	4.26	-46.25
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2=C(C)ON=C2C)CC1	REAL250004878582	0	37	-1.0	-51.70	314.55	3.61	-48.09
C=CC1(S(=O)(=O)[N-]C(=O)C(SCC)C(C)C)CC1	REAL250004878583	0	38	-1.0	-50.53	321.96	4.78	-45.75
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)CC(C)C)CC1	REAL250004878584	0	40	-1.0	-50.64	321.01	4.79	-45.85
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2F)CC1	REAL250004878585	0	32	-1.0	-60.90	289.25	4.63	-56.27
C=CC1(S(=O)(=O)[N-]C(=O)CCN2CCCC2=O)CC1	REAL250004878586	0	36	-1.0	-58.54	311.74	2.55	-55.99
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=CC=C2C)CC1	REAL250004878587	0	38	-1.0	-53.27	323.86	5.65	-47.62
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCOC2)CC1	REAL250004878588	0	33	-1.0	-49.93	278.84	1.66	-48.27
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSC=N2)CC1	REAL250004878589	0	25	-1.0	-57.71	249.00	0.73	-56.98
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC3CCC2C3)CC1	REAL250004878590	0	39	-1.0	-53.17	310.98	5.08	-48.09
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CS2)CC1	REAL250004878591	0	33	-1.0	-56.26	300.09	4.89	-51.37
C=CC1(S(=O)(=O)[N-]C(=O)CCCN2C=CC=N2)CC1	REAL250004878592	0	35	-1.0	-58.05	309.56	3.27	-54.78
C=CC1(S(=O)(=O)[N-]C(=O)C(C)OCCOCC)CC1	REAL250004878593	0	39	-1.0	-56.74	335.72	2.68	-54.06
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)CC1	REAL250004878594	0	28	-1.0	-55.93	260.11	-0.86	-56.79
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(OC)C=CS2)CC1	REAL250004878595	0	30	-1.0	-62.65	282.68	3.04	-59.61
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=C(C)C=C2)CC1	REAL250004878596	0	38	-1.0	-53.28	323.99	5.68	-47.60
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(Cl)=C2)CC1	REAL250004878597	0	32	-1.0	-52.85	298.71	5.00	-47.85
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)CC1	REAL250004878598	0	35	-1.0	-53.53	288.04	3.89	-49.64
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN(C)C2=O)CC1	REAL250004878599	0	32	-1.0	-70.96	286.65	3.02	-67.94
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC3=CC=CC=C32)CC1	REAL250004878600	0	36	-1.0	-53.28	307.98	5.55	-47.73
C=CC1(S(=O)(=O)[N-]C(=O)CCNC(=O)OC)CC1	REAL250004878601	0	33	-1.0	-53.66	297.29	-0.77	-54.43
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2C)CC1	REAL250004878602	0	38	-1.0	-51.77	322.40	5.77	-46.00
C=CC1(S(=O)(=O)[N-]C(=O)CCCNC(=O)OC)CC1	REAL250004878603	0	36	-1.0	-51.21	318.78	0.03	-51.18
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)CC1	REAL250004878604	0	36	-1.0	-52.30	301.55	4.72	-47.58
C=CC1(S(=O)(=O)[N-]C(=O)CCCC(C)(C)C)CC1	REAL250004878605	0	40	-1.0	-51.31	323.88	4.74	-46.57
C=CC1(S(=O)(=O)[N-]C(=O)CC(CC)C(C)C)CC1	REAL250004878606	0	40	-1.0	-51.13	309.14	4.34	-46.79
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C3CC3)S2)CC1	REAL250004878607	0	32	-1.0	-53.44	302.55	3.38	-50.06
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(C)=C2)CC1	REAL250004878608	0	32	-1.0	-51.09	289.97	4.61	-46.48
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(OC)N(C)N=C2C)CC1	REAL250004878609	0	36	-1.0	-57.54	322.79	0.93	-56.61
C=CC1(S(=O)(=O)[N-]C(=O)COCC2CCCO2)CC1	REAL250004878610	0	37	-1.0	-59.30	317.31	2.20	-57.10
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC3=CC=CC=C23)CC1	REAL250004878611	0	32	-1.0	-59.36	291.41	4.14	-55.22
C=CC1(S(=O)(=O)[N-]C(=O)C2COC3=CC=CC=C32)CC1	REAL250004878612	0	34	-1.0	-52.35	297.44	3.46	-48.89
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2CCOCC2)CC1	REAL250004878613	0	37	-1.0	-53.91	313.73	3.00	-50.91
C=CC1(S(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O)CC1	REAL250004878614	0	34	-1.0	-65.17	310.79	-0.17	-65.34
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C)CC1	REAL250004878615	0	32	-1.0	-56.01	285.82	2.17	-53.84
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(SC)O2)CC1	REAL250004878616	0	30	-1.0	-53.72	289.08	2.98	-50.74
C=CC1(S(=O)(=O)[N-]C(=O)C(C)CC2=CC=CC=C2)CC1	REAL250004878617	0	38	-1.0	-51.93	323.48	5.76	-46.17
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC)N=C2)CC1	REAL250004878618	0	32	-1.0	-54.55	289.21	2.48	-52.07
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(OC)N=C2)CC1	REAL250004878619	0	31	-1.0	-47.81	285.30	-1.42	-49.23
C=CC1(S(=O)(=O)[N-]C(=O)COCCCC)CC1	REAL250004878620	0	35	-1.0	-53.54	303.23	3.31	-50.23
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=NN=C3C=C2)CC1	REAL250004878621	0	31	-1.0	-48.25	284.29	5.19	-43.06
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)NC)CCC2)CC1	REAL250004878622	0	36	-1.0	-50.77	305.89	1.54	-49.23
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCOCC2)CC1	REAL250004878623	0	36	-1.0	-50.36	296.60	2.33	-48.03
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CSC=N2)CC1	REAL250004878624	0	31	-1.0	-53.15	291.36	2.32	-50.83
C=CC1(S(=O)(=O)[N-]C(=O)C(C)CSC)CC1	REAL250004878625	0	32	-1.0	-49.12	288.82	3.29	-45.83
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC=C2F)CC1	REAL250004878626	0	35	-1.0	-52.81	307.64	5.02	-47.79
C=CC1(S(=O)(=O)[N-]C(=O)CCCC(=O)NCC)CC1	REAL250004878627	0	38	-1.0	-62.01	328.28	1.44	-60.57
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)C=C2C)CC1	REAL250004878628	0	36	-1.0	-53.74	308.71	3.84	-49.90
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C32)CC1	REAL250004878629	0	33	-1.0	-53.91	290.73	5.04	-48.87
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)CC1	REAL250004878630	0	38	-1.0	-52.46	302.14	4.44	-48.02
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)OC=N2)CC1	REAL250004878631	0	34	-1.0	-57.06	300.02	0.51	-56.55
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CN(C)N=C2C)CC1	REAL250004878632	0	38	-1.0	-53.12	330.03	3.61	-49.51
C=CC1(S(=O)(=O)[N-]C(=O)COC2CCOCC2)CC1	REAL250004878633	0	37	-1.0	-55.21	313.35	1.99	-53.22
C=CC1(S(=O)(=O)[N-]C(=O)CC(CC)CCCC)CC1	REAL250004878634	0	43	-1.0	-50.85	339.20	5.56	-45.29
C=CC1(S(=O)(=O)[N-]C(=O)C2CCSCC2)CC1	REAL250004878635	0	33	-1.0	-49.44	287.23	3.79	-45.65
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C(C)C)C=C2)CC1	REAL250004878636	0	35	-1.0	-62.00	307.17	2.93	-59.07
C=CC1(S(=O)(=O)[N-]C(=O)C(C)CC2CCCCC2)CC1	REAL250004878637	0	44	-1.0	-52.04	344.70	5.98	-46.06
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCC(C)CC2)CC1	REAL250004878638	0	41	-1.0	-51.86	319.32	5.13	-46.73
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)CC1	REAL250004878639	0	37	-1.0	-49.67	292.14	3.64	-46.03
C=CC1(S(=O)(=O)[N-]C(=O)C(C)CC2CCCC2)CC1	REAL250004878640	0	41	-1.0	-52.55	328.17	5.39	-47.16
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)CC2CCCC2)CC1	REAL250004878641	0	44	-1.0	-51.81	338.33	6.39	-45.42
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CCCCO2)CC1	REAL250004878642	0	39	-1.0	-52.55	321.68	3.42	-49.13
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)N=C2CC)CC1	REAL250004878643	0	36	-1.0	-47.78	310.32	3.15	-44.63
C=CC1(S(=O)(=O)[N-]C(=O)C(C)OC2CCCC2)CC1	REAL250004878644	0	39	-1.0	-56.12	325.52	4.49	-51.63
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)CC1	REAL250004878645	0	34	-1.0	-56.82	283.57	1.96	-54.86
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)N(CC)N=N2)CC1	REAL250004878646	0	37	-1.0	-57.16	322.51	2.16	-55.00
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC(F)=C2)CC1	REAL250004878647	0	35	-1.0	-49.60	309.00	5.07	-44.53
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=N2)CC1	REAL250004878648	0	31	-1.0	-56.57	278.31	0.55	-56.02
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CS2)CC1	REAL250004878649	0	32	-1.0	-51.43	294.57	4.21	-47.22
C=CC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)CC1	REAL250004878650	0	37	-1.0	-51.53	302.38	3.96	-47.57
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(C=CO3)S2)CC1	REAL250004878651	0	29	-1.0	-55.58	281.99	3.16	-52.42
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC(C)=C2)CC1	REAL250004878652	0	38	-1.0	-53.42	324.03	5.67	-47.75
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CSC=C2)CC1	REAL250004878653	0	32	-1.0	-51.22	293.67	4.03	-47.19
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(OCC)=C2)CC1	REAL250004878654	0	35	-1.0	-53.39	312.50	1.55	-51.84
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)OC=N2)CC1	REAL250004878655	0	31	-1.0	-56.39	280.01	-0.11	-56.50
C=CC1(S(=O)(=O)[N-]C(=O)CCSCCCC)CC1	REAL250004878656	0	38	-1.0	-48.56	334.85	5.21	-43.35
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2CCCCC2)CC1	REAL250004878657	0	39	-1.0	-53.35	322.76	5.40	-47.95
C=CC1(S(=O)(=O)[N-]C(=O)CCCCSC)CC1	REAL250004878658	0	35	-1.0	-49.82	313.38	4.29	-45.53
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCOC2)CC1	REAL250004878659	0	33	-1.0	-50.98	280.02	1.54	-49.44
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(C)=O)=CS2)CC1	REAL250004878660	0	31	-1.0	-63.50	298.62	3.34	-60.16
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)CC1	REAL250004878661	0	38	-1.0	-52.65	302.14	4.46	-48.19
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CC=CN3N=C2)CC1	REAL250004878662	0	32	-1.0	-62.34	290.17	3.57	-58.77
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCCCCC2)CC1	REAL250004878663	0	41	-1.0	-53.25	309.22	4.92	-48.33
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)CC1	REAL250004878664	0	32	-1.0	-54.46	286.50	3.69	-50.77
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(F)=C2)CC1	REAL250004878665	0	32	-1.0	-52.63	291.10	4.64	-47.99
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CCC(C)O2)CC1	REAL250004878666	0	39	-1.0	-53.29	324.83	3.38	-49.91
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)CC)CC1	REAL250004878667	0	37	-1.0	-49.25	293.10	3.78	-45.47
C=CC1(S(=O)(=O)[N-]C(=O)C(C)CCCCCC)CC1	REAL250004878668	0	43	-1.0	-51.64	350.35	5.90	-45.74
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CCOCC2)CC1	REAL250004878669	0	39	-1.0	-51.85	319.01	3.07	-48.78
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=C(C)O2)CC1	REAL250004878670	0	35	-1.0	-56.04	308.41	4.53	-51.51
C=CC1(S(=O)(=O)[N-]C(=O)CCCC2CCCC2)CC1	REAL250004878671	0	41	-1.0	-51.11	332.89	5.65	-45.46
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(C3CC3)=C2)CC1	REAL250004878672	0	36	-1.0	-63.21	317.42	3.55	-59.66
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)CC1	REAL250004878673	0	31	-1.0	-51.97	274.51	2.75	-49.22
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)CCCCC)CC1	REAL250004878674	0	43	-1.0	-50.22	346.61	5.82	-44.40
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)CC1	REAL250004878675	0	38	-1.0	-52.92	307.06	4.60	-48.32
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2F)CC1	REAL250004878676	0	32	-1.0	-60.62	289.24	4.64	-55.98
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2C)CC1	REAL250004878677	0	29	-1.0	-54.29	271.35	3.41	-50.88
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)S2)CC1	REAL250004878678	0	27	-1.0	-47.47	276.09	3.41	-44.06
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C)O2)CC1	REAL250004878679	0	32	-1.0	-56.59	285.51	3.28	-53.31
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CCC2)CC1	REAL250004878680	0	35	-1.0	-51.33	295.39	4.35	-46.98
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC(N)=O)N=N2)CC1	REAL250004878681	0	32	-1.0	-66.16	299.73	-2.85	-69.01
C=CCOCCCC(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004878682	0	36	-1.0	-52.66	315.58	2.89	-49.77
C=CC1(S(=O)(=O)[N-]C(=O)C2CC2C2CCCCC2)CC1	REAL250004878683	0	42	-1.0	-53.99	339.66	6.17	-47.82
C=CC1(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)CC1	REAL250004878684	0	28	-1.0	-45.54	265.29	2.67	-42.87
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCCCCC2)CC1	REAL250004878685	0	41	-1.0	-52.21	316.78	5.13	-47.08
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CN(C)N=C2)CC1	REAL250004878686	0	35	-1.0	-56.11	307.43	2.82	-53.29
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CCCCC)CC1	REAL250004878687	0	43	-1.0	-52.57	344.83	5.52	-47.05
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)CC1	REAL250004878688	0	32	-1.0	-51.99	287.80	3.25	-48.74
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C)CC1	REAL250004878689	0	40	-1.0	-53.06	314.78	4.45	-48.61
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CCCOC2)CC1	REAL250004878690	0	39	-1.0	-50.70	318.93	3.08	-47.62
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)CC1	REAL250004878691	0	31	-1.0	-57.63	275.15	2.62	-55.01
C=CC1(S(=O)(=O)[N-]C(=O)C2(CC)CCC2)CC1	REAL250004878692	0	35	-1.0	-54.32	289.41	3.81	-50.51
C=CC1(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)CC1	REAL250004878693	0	38	-1.0	-52.82	305.60	4.43	-48.39
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CCOC2)CC1	REAL250004878694	0	36	-1.0	-52.40	301.13	2.28	-50.12
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C#N)=CS2)CC1	REAL250004878695	0	27	-1.0	-51.48	275.41	3.23	-48.25
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(C)C)=NN2C)CC1	REAL250004878696	0	38	-1.0	-51.93	324.45	3.93	-48.00
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(C(C)C)=C2)CC1	REAL250004878697	0	38	-1.0	-62.89	326.57	3.29	-59.60
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(OC)=CS2)CC1	REAL250004878698	0	30	-1.0	-54.52	284.97	2.16	-52.36
C=CC1(S(=O)(=O)[N-]C(=O)CCCCCC(C)C)CC1	REAL250004878699	0	43	-1.0	-50.77	350.72	5.90	-44.87
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=C(C)O2)CC1	REAL250004878700	0	35	-1.0	-51.37	309.73	4.23	-47.14
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(OC)=N2)CC1	REAL250004878701	0	32	-1.0	-56.01	291.32	0.52	-55.49
C=CC1(S(=O)(=O)[N-]C(=O)COC2CCOC2)CC1	REAL250004878702	0	34	-1.0	-57.21	295.69	1.18	-56.03
C=CC1(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)CC1	REAL250004878703	0	36	-1.0	-53.92	298.67	4.76	-49.16
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)CC1	REAL250004878704	0	29	-1.0	-46.67	265.65	2.96	-43.71
C=CC1(S(=O)(=O)[N-]C(=O)C2(CCC)CC2)CC1	REAL250004878705	0	35	-1.0	-54.69	300.05	4.25	-50.44
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)(CC)CC)CC1	REAL250004878706	0	40	-1.0	-53.98	312.21	4.14	-49.84
C=CC1(S(=O)(=O)[N-]C(=O)C2(CCOC)CCC2)CC1	REAL250004878707	0	39	-1.0	-53.98	323.28	2.85	-51.13
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)CC1	REAL250004878708	0	30	-1.0	-60.94	272.46	3.43	-57.51
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCCCO2)CC1	REAL250004878709	0	36	-1.0	-55.38	299.77	3.37	-52.01
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(OC)=C2)CC1	REAL250004878710	0	33	-1.0	-51.01	298.98	3.27	-47.74
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(Cl)=C2)CC1	REAL250004878711	0	32	-1.0	-52.77	301.42	5.07	-47.70
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)CC1	REAL250004878712	0	33	-1.0	-53.37	280.31	1.64	-51.73
C=CC1(S(=O)(=O)[N-]C(=O)C2(CC)COC2)CC1	REAL250004878713	0	33	-1.0	-52.31	280.87	1.42	-50.89
C=CC1(S(=O)(=O)[N-]C(=O)C2(CC(C)C)CCCC2)CC1	REAL250004878714	0	44	-1.0	-52.55	336.14	5.99	-46.56
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)COC)CC1	REAL250004878715	0	35	-1.0	-51.71	296.82	1.95	-49.76
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C(C)C)CC1	REAL250004878716	0	35	-1.0	-52.25	302.39	3.62	-48.63
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)CC1	REAL250004878717	0	31	-1.0	-51.84	280.51	2.71	-49.13
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)CC2)CC1	REAL250004878718	0	41	-1.0	-52.75	321.80	4.93	-47.82
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2CC)CC1	REAL250004878719	0	35	-1.0	-54.39	297.82	5.23	-49.16
C=CC1(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)CC1	REAL250004878720	0	33	-1.0	-50.86	284.67	0.07	-50.79
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=NC(C)=NO2)CC1	REAL250004878721	0	33	-1.0	-47.64	298.64	0.89	-46.75
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)CC1	REAL250004878722	0	31	-1.0	-52.47	274.57	2.72	-49.75
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)OC)O2)CC1	REAL250004878723	0	32	-1.0	-50.43	302.67	2.63	-47.80
C=CC1(S(=O)(=O)[N-]C(=O)C2CC2(C)CC)CC1	REAL250004878724	0	35	-1.0	-53.28	289.85	4.04	-49.24
C=CC1(S(=O)(=O)[N-]C(=O)C2CC23CCC3)CC1	REAL250004878725	0	33	-1.0	-53.74	283.48	4.22	-49.52
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(C)C)=N2)CC1	REAL250004878726	0	37	-1.0	-59.41	319.26	3.83	-55.58
C=CC1(S(=O)(=O)[N-]C(=O)CC(CC)CC)CC1	REAL250004878727	0	37	-1.0	-51.34	296.25	4.01	-47.33
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)CC1	REAL250004878728	0	28	-1.0	-48.53	264.68	2.19	-46.34
C=CC1(S(=O)(=O)[N-]C(=O)C2(CCC)CCC2)CC1	REAL250004878729	0	38	-1.0	-54.68	314.99	4.27	-50.41
C=CC1(S(=O)(=O)[N-]C(=O)C=C(CC)CC)CC1	REAL250004878730	0	35	-1.0	-52.26	295.45	4.22	-48.04
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C)=C2)CC1	REAL250004878731	0	31	-1.0	-53.47	279.72	2.76	-50.71
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)C(C)=C2)CC1	REAL250004878732	0	32	-1.0	-51.51	298.70	5.00	-46.51
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)CC1	REAL250004878733	0	38	-1.0	-51.66	309.40	4.73	-46.93
C=CC1(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)CC1	REAL250004878734	0	36	-1.0	-54.62	301.92	4.72	-49.90
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)CC1	REAL250004878735	0	35	-1.0	-54.67	291.51	3.86	-50.81
C=CC1(S(=O)(=O)[N-]C(=O)C2CCSC2)CC1	REAL250004878736	0	30	-1.0	-47.37	270.44	3.09	-44.28
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)CC1	REAL250004878737	0	31	-1.0	-54.32	281.09	2.69	-51.63
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)CC1	REAL250004878737	1	31	-1.0	-56.73	281.68	2.31	-54.42
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCSCC2)CC1	REAL250004878738	0	36	-1.0	-49.39	305.40	4.41	-44.98
C=CC1(S(=O)(=O)[N-]C(=O)CC(OCC)C(C)C)CC1	REAL250004878739	0	41	-1.0	-53.62	334.57	4.21	-49.41
C=CC1(S(=O)(=O)[N-]C(=O)CN2C=C(C3CC3)N=N2)CC1	REAL250004878740	0	35	-1.0	-59.18	311.61	2.71	-56.47
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)O2)CC1	REAL250004878741	0	32	-1.0	-57.39	287.23	3.24	-54.15
C=CC1(S(=O)(=O)[N-]C(=O)C(C)CC(=O)OC)CC1	REAL250004878742	0	34	-1.0	-48.54	297.48	2.81	-45.73
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004878743	0	36	-1.0	-50.52	306.71	5.14	-45.38
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)S2)CC1	REAL250004878744	0	33	-1.0	-55.45	306.14	5.15	-50.30
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(CC)O2)CC1	REAL250004878745	0	36	-1.0	-57.00	303.93	3.57	-53.43
C=CC1(S(=O)(=O)[N-]C(=O)C2(CC)CCCC2)CC1	REAL250004878746	0	38	-1.0	-52.27	303.30	4.74	-47.53
C=CC1(S(=O)(=O)[N-]C(=O)C2(CC(C)C)CCC2)CC1	REAL250004878747	0	41	-1.0	-53.53	320.82	5.44	-48.09
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2F)CC1	REAL250004878748	0	32	-1.0	-61.75	288.15	4.59	-57.16
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2CC)CC1	REAL250004878749	0	34	-1.0	-57.29	293.32	3.33	-53.96
C=CC1(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)CC1	REAL250004878750	0	36	-1.0	-52.15	307.49	5.11	-47.04
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NN2CC)CC1	REAL250004878751	0	36	-1.0	-51.95	319.97	3.52	-48.43
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)CC1	REAL250004878752	0	31	-1.0	-58.66	280.58	2.65	-56.01
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)O2)CC1	REAL250004878753	0	32	-1.0	-54.53	288.34	3.45	-51.08
C=CC1(S(=O)(=O)[N-]C(=O)C(CCC)C(C)C)CC1	REAL250004878754	0	40	-1.0	-50.65	317.85	5.36	-45.29
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(F)C(C)=C2)CC1	REAL250004878755	0	35	-1.0	-51.73	310.26	5.24	-46.49
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN2C(C)C)CC1	REAL250004878756	0	36	-1.0	-57.60	306.18	5.18	-52.42
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(Cl)=CC=C2C)CC1	REAL250004878757	0	32	-1.0	-51.35	296.03	5.03	-46.32
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2OCC)CC1	REAL250004878758	0	35	-1.0	-60.42	310.16	2.63	-57.79
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2OC)CC1	REAL250004878759	0	32	-1.0	-59.80	288.30	1.71	-58.09
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OCC)N=C2)CC1	REAL250004878760	0	35	-1.0	-50.13	312.24	1.56	-48.57
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C(C)C)CC2)CC1	REAL250004878761	0	44	-1.0	-52.28	343.72	5.77	-46.51
C=CC1(S(=O)(=O)[N-]C(=O)CN(C)C(=O)C2CC2)CC1	REAL250004878762	0	36	-1.0	-60.70	313.99	3.08	-57.62
C=CC1(S(=O)(=O)[N-]C(=O)C(CCC)CCC)CC1	REAL250004878763	0	40	-1.0	-50.97	323.20	5.60	-45.37
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2Cl)CC1	REAL250004878764	0	32	-1.0	-56.65	294.54	4.95	-51.70
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCCC2)CC1	REAL250004878765	0	41	-1.0	-50.25	313.44	4.92	-45.33
C=CC1(S(=O)(=O)[N-]C(=O)C2SCCS2)CC1	REAL250004878766	0	28	-1.0	-54.03	270.77	3.30	-50.73
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)COC)CC1	REAL250004878767	0	35	-1.0	-49.71	297.71	1.90	-47.81
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2CCOCC2)CC1	REAL250004878768	0	39	-1.0	-50.84	313.10	2.80	-48.04
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)CC1	REAL250004878769	0	29	-1.0	-53.35	266.42	2.63	-50.72
C=CC1(S(=O)(=O)[N-]C(=O)C2CSCCS2)CC1	REAL250004878770	0	31	-1.0	-52.00	289.48	3.55	-48.45
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)OCC)CC2)CC1	REAL250004878771	0	35	-1.0	-51.18	310.58	4.14	-47.04
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)SC)CC1	REAL250004878772	0	32	-1.0	-52.74	286.21	3.28	-49.46
C=CC1(S(=O)(=O)[N-]C(=O)C2(CCOC)CC2)CC1	REAL250004878773	0	36	-1.0	-53.64	310.61	2.70	-50.94
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCC)N=N2)CC1	REAL250004878774	0	34	-1.0	-54.92	305.71	1.72	-53.20
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2C)CC1	REAL250004878775	0	32	-1.0	-49.29	285.72	4.60	-44.69
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)SC)CC1	REAL250004878776	0	32	-1.0	-53.04	284.72	3.58	-49.46
C=CC1(S(=O)(=O)[N-]C(=O)COC2(C)CCC2)CC1	REAL250004878777	0	36	-1.0	-55.65	302.85	3.53	-52.12
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCCO2)CC1	REAL250004878778	0	33	-1.0	-55.81	279.90	2.77	-53.04
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)CC1	REAL250004878779	0	33	-1.0	-54.46	279.97	4.04	-50.42
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)O2)CC1	REAL250004878780	0	30	-1.0	-50.64	284.35	-1.34	-51.98
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)C)N=C2)CC1	REAL250004878781	0	37	-1.0	-52.63	318.37	3.96	-48.67
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCC(C)(C)CC2)CC1	REAL250004878782	0	44	-1.0	-51.87	339.48	5.62	-46.25
C=CC1(S(=O)(=O)[N-]C(=O)COC(C)CC)CC1	REAL250004878783	0	35	-1.0	-54.58	301.27	3.27	-51.31
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)C=C2C)CC1	REAL250004878784	0	32	-1.0	-49.62	296.05	5.05	-44.57
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCCCC2(C)C)CC1	REAL250004878785	0	44	-1.0	-52.47	332.22	5.36	-47.11
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCCN3N=C2)CC1	REAL250004878786	0	36	-1.0	-56.56	306.71	3.20	-53.36
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)SC(C)=N2)CC1	REAL250004878787	0	31	-1.0	-57.68	287.98	2.19	-55.49
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)N=CS2)CC1	REAL250004878788	0	31	-1.0	-52.12	287.93	2.26	-49.86
C=CC1(S(=O)(=O)[N-]C(=O)CCCC2=CSC=C2)CC1	REAL250004878789	0	35	-1.0	-51.56	318.55	5.01	-46.55
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(C)=O)=C2)CC1	REAL250004878790	0	34	-1.0	-51.80	303.82	4.30	-47.50
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)=O)C=C2)CC1	REAL250004878791	0	34	-1.0	-56.89	304.52	4.32	-52.57
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)CC1	REAL250004878792	0	36	-1.0	-54.95	294.27	4.32	-50.63
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC=C2C)CC1	REAL250004878793	0	35	-1.0	-54.20	308.33	3.76	-50.44
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C3CC3)=C2)CC1	REAL250004878794	0	35	-1.0	-53.15	308.22	4.15	-49.00
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](OC)C2=CC=CC=C2)CC1	REAL250004878795	0	36	-1.0	-56.60	317.82	4.55	-52.05
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCCS2)CC1	REAL250004878796	0	33	-1.0	-54.59	288.59	3.80	-50.79
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC2C)CC1	REAL250004878797	0	35	-1.0	-53.37	288.96	3.98	-49.39
C=CC1(S(=O)(=O)[N-]C(=O)CCCCC(C)CC)CC1	REAL250004878798	0	43	-1.0	-50.76	347.44	5.78	-44.98
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)ON=C2C)CC1	REAL250004878799	0	35	-1.0	-51.88	316.11	4.25	-47.63
C=CC1(S(=O)(=O)[N-]C(=O)COCCCOC)CC1	REAL250004878800	0	36	-1.0	-55.33	315.40	1.60	-53.73
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)CCCCC)CC1	REAL250004878801	0	43	-1.0	-52.05	344.71	5.63	-46.42
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=N2)CC1	REAL250004878802	0	28	-1.0	-55.03	276.00	2.42	-52.61
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)C(C)C2)CC1	REAL250004878803	0	37	-1.0	-50.99	306.80	3.61	-47.38
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C(F)F)C=C2)CC1	REAL250004878804	0	29	-1.0	-55.00	280.46	1.77	-53.23
C=CC1(S(=O)(=O)[N-]C(=O)COC(C)(C)C)CC1	REAL250004878805	0	35	-1.0	-54.86	294.53	2.86	-52.00
C=CC1(S(=O)(=O)[N-]C(=O)C(F)CC2=CC=CC=C2)CC1	REAL250004878806	0	35	-1.0	-51.55	313.58	5.30	-46.25
C=CC1(S(=O)(=O)[N-]C(=O)C(C)CCCOC)CC1	REAL250004878807	0	38	-1.0	-50.66	319.52	2.62	-48.04
C=CC1(S(=O)(=O)[N-]C(=O)CN(C)C2=CC=CC=C2)CC1	REAL250004878808	0	37	-1.0	-53.99	316.25	4.72	-49.27
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(SC)=C2)CC1	REAL250004878809	0	32	-1.0	-53.23	301.95	3.29	-49.94
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=C2OC)CC1	REAL250004878810	0	35	-1.0	-60.40	309.90	2.33	-58.07
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(=O)NC(C)=C2)CC1	REAL250004878811	0	32	-1.0	-60.32	289.72	1.38	-58.94
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC=CN=C2)CC1	REAL250004878812	0	37	-1.0	-54.60	313.16	3.56	-51.04
C=CC1(S(=O)(=O)[N-]C(=O)CC(CCC)CCC)CC1	REAL250004878813	0	43	-1.0	-51.65	339.20	5.54	-46.11
C=CC1(S(=O)(=O)[N-]C(=O)CCCC(F)(F)F)CC1	REAL250004878814	0	31	-1.0	-51.10	286.78	3.44	-47.66
C=CC1(S(=O)(=O)[N-]C(=O)C=C(CCC)CCC)CC1	REAL250004878815	0	41	-1.0	-52.54	338.45	5.77	-46.77
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)CC2C)CC1	REAL250004878816	0	37	-1.0	-52.41	309.47	3.65	-48.76
C=CC1(S(=O)(=O)[N-]C(=O)C=C2CCSCC2)CC1	REAL250004878817	0	34	-1.0	-50.50	296.69	4.28	-46.22
C=CC1(S(=O)(=O)[N-]C(=O)CCC(C)SC)CC1	REAL250004878818	0	35	-1.0	-52.43	308.13	4.05	-48.38
C#CCCCCC(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004878819	0	33	-1.0	-50.70	295.93	4.36	-46.34
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C)NC2=O)CC1	REAL250004878820	0	35	-1.0	-67.96	303.88	2.38	-65.58
C=CC1(S(=O)(=O)[N-]C(=O)C2(COC)CC2)CC1	REAL250004878821	0	33	-1.0	-55.64	286.73	2.71	-52.93
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)N=C2C)CC1	REAL250004878822	0	33	-1.0	-48.01	291.50	2.46	-45.55
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)CC1	REAL250004878823	0	28	-1.0	-52.54	258.39	-0.91	-53.45
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C)O2)CC1	REAL250004878824	0	31	-1.0	-53.39	280.39	-0.17	-53.56
C=CC1(S(=O)(=O)[N-]C(=O)CN2N=CN(C)C2=O)CC1	REAL250004878825	0	32	-1.0	-65.28	294.28	2.96	-62.32
C=CC1(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CC=C2C)CC1	REAL250004878826	0	38	-1.0	-53.14	319.76	5.53	-47.61
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2CC)CC1	REAL250004878827	0	35	-1.0	-56.26	307.31	2.89	-53.37
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C(C)C)N=C2)CC1	REAL250004878828	0	38	-1.0	-55.03	325.63	3.61	-51.42
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl)CC1	REAL250004878829	0	25	-1.0	-44.05	257.51	2.66	-41.39
C=CC1(S(=O)(=O)[N-]C(=O)CN(C)C(=O)COC)CC1	REAL250004878830	0	36	-1.0	-62.99	316.27	1.75	-61.24
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CN=C2)CC1	REAL250004878831	0	34	-1.0	-51.06	301.90	3.51	-47.55
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OCC)CC1	REAL250004878832	0	37	-1.0	-58.45	319.63	4.40	-54.05
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(OC)=C2F)CC1	REAL250004878833	0	33	-1.0	-64.12	297.13	3.26	-60.86
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)(C)C2)CC1	REAL250004878834	0	41	-1.0	-53.42	321.80	4.93	-48.49
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CC(F)=C2)CC1	REAL250004878835	0	34	-1.0	-48.18	308.33	3.58	-44.60
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CN=CN3C=C2)CC1	REAL250004878836	0	32	-1.0	-55.97	290.56	5.30	-50.67
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C[NH+]=CN3C=C2)CC1	REAL250004878836	1	33	0.0	-67.96	293.98	5.80	-62.16
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC)CC1	REAL250004878837	0	33	-1.0	-47.75	295.71	-0.51	-48.26
C=CC1(S(=O)(=O)[N-]C(=O)C(C)=C2CCCC2)CC1	REAL250004878838	0	36	-1.0	-55.87	298.99	4.85	-51.02
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=C2)CC1	REAL250004878839	0	34	-1.0	-50.06	301.97	3.52	-46.54
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)CC1	REAL250004878840	0	34	-1.0	-54.34	301.25	3.52	-50.82
C#CCOCCC(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004878841	0	31	-1.0	-49.57	286.97	2.09	-47.48
C=CC1(S(=O)(=O)[N-]C(=O)CC(OCC)C(=C)C)CC1	REAL250004878842	0	39	-1.0	-53.49	333.91	4.26	-49.23
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C(CC)CC)CC1	REAL250004878843	0	40	-1.0	-51.75	312.52	4.46	-47.29
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=C(C)N(C)N=C2)CC1	REAL250004878844	0	38	-1.0	-53.32	328.18	3.52	-49.80
C=CC1(S(=O)(=O)[N-]C(=O)C2CCOC(C)C2)CC1	REAL250004878845	0	36	-1.0	-52.48	300.09	2.40	-50.08
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)CC1	REAL250004878846	0	35	-1.0	-52.74	289.32	4.00	-48.74
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=C(C)N(C)N=C2)CC1	REAL250004878847	0	36	-1.0	-57.71	317.41	3.28	-54.43
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(CC)O2)CC1	REAL250004878848	0	36	-1.0	-55.24	321.63	4.80	-50.44
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)CC1	REAL250004878849	0	29	-1.0	-50.59	270.71	2.50	-48.09
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(N(C)C)=C2)CC1	REAL250004878850	0	36	-1.0	-55.05	313.53	3.74	-51.31
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3N=CNC3=N2)CC1	REAL250004878851	0	31	-1.0	-59.33	284.70	2.68	-56.65
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3N=CN=C3N2)CC1	REAL250004878851	1	31	-1.0	-46.50	283.70	2.89	-43.61
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NNN=C3N=C2)CC1	REAL250004878852	0	30	-1.0	-48.75	278.18	0.47	-48.28
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)CC1	REAL250004878853	0	27	-1.0	-47.93	253.20	1.92	-46.01
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)C)S2)CC1	REAL250004878854	0	35	-1.0	-55.29	317.31	4.99	-50.30
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(CC)CC)CC1	REAL250004878855	0	37	-1.0	-53.37	296.27	3.67	-49.70
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N(C)C)C=N2)CC1	REAL250004878856	0	36	-1.0	-60.29	310.65	2.38	-57.91
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC(C)=C(C)N=C2C)CC1	REAL250004878857	0	36	-1.0	-56.18	309.04	1.85	-54.33
C=CC1(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)CC1	REAL250004878858	0	34	-1.0	-50.76	289.58	2.20	-48.56
C=CC1(S(=O)(=O)[N-]C(=O)C2=CCOCC2)CC1	REAL250004878859	0	31	-1.0	-54.00	270.37	1.69	-52.31
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(CC)C=C2)CC1	REAL250004878860	0	38	-1.0	-51.92	328.56	5.93	-45.99
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)OC)CC2)CC1	REAL250004878861	0	32	-1.0	-50.73	288.72	3.22	-47.51
C=CC1(S(=O)(=O)[N-]C(=O)CCCC#CC)CC1	REAL250004878862	0	33	-1.0	-53.28	296.26	4.53	-48.75
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C3CC3)O2)CC1	REAL250004878863	0	35	-1.0	-53.76	311.85	1.42	-52.34
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)CC1	REAL250004878864	0	33	-1.0	-49.43	279.12	1.30	-48.13
C=CC1(S(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C)CC1	REAL250004878865	0	43	-1.0	-52.12	341.08	5.25	-46.87
C=CC1(S(=O)(=O)[N-]C(=O)C2C=CCCC2)CC1	REAL250004878866	0	33	-1.0	-52.34	279.32	3.95	-48.39
C=CC1(S(=O)(=O)[N-]C(=O)CNC(=O)C2=CC=CO2)CC1	REAL250004878867	0	33	-1.0	-50.79	304.24	0.31	-50.48
C=CC1(S(=O)(=O)[N-]C(=O)CN2CCOCC2)CC1	REAL250004878868	0	35	-1.0	-50.81	292.14	-0.54	-51.35
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC)CC1	REAL250004878869	0	43	0.0	-36.21	325.78	4.60	-31.61
C=CC1(S(=O)(=O)[N-]C(=O)C2(OC)CCC2)CC1	REAL250004878870	0	33	-1.0	-51.85	279.80	1.67	-50.18
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC(C(N)=O)=C2)CC1	REAL250004878871	0	30	-1.0	-58.16	284.18	-1.35	-59.51
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(C#N)C3)C2)CC1	REAL250004878872	0	37	-1.0	-58.70	320.73	4.93	-53.77
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C=CNC3=N2)CC1	REAL250004878873	0	32	-1.0	-61.57	290.35	3.08	-58.49
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCCC2)CC1	REAL250004878874	0	41	-1.0	-48.82	303.56	5.23	-43.59
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSN=C2C)CC1	REAL250004878875	0	28	-1.0	-47.90	265.38	2.04	-45.86
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(CC)=C2)CC1	REAL250004878876	0	35	-1.0	-62.82	308.51	2.79	-60.03
C=CC1(S(=O)(=O)[N-]C(=O)C2COCCN2C)CC1	REAL250004878877	0	35	-1.0	-51.15	292.31	-0.82	-51.97
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)CC1	REAL250004878878	0	36	-1.0	-54.96	293.89	2.15	-52.81
C#CCCCCCC(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004878879	0	36	-1.0	-52.44	317.43	5.14	-47.30
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C)CC(C)C2)CC1	REAL250004878880	0	41	-1.0	-53.12	322.47	5.00	-48.12
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)CC1	REAL250004878881	0	38	-1.0	-52.91	309.90	4.52	-48.39
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCC)N=C2)CC1	REAL250004878882	0	35	-1.0	-53.86	310.71	3.23	-50.63
C=CC1(S(=O)(=O)[N-]C(=O)CCC(C)OC)CC1	REAL250004878883	0	35	-1.0	-52.42	300.36	2.12	-50.30
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C2CC2)CC1	REAL250004878884	0	35	-1.0	-54.01	305.25	4.40	-49.61
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H](C)C2=CC=CC=C2)CC1	REAL250004878885	0	35	-1.0	-52.90	302.59	5.00	-47.90
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](C)C2=CC=CC=C2)CC1	REAL250004878886	0	35	-1.0	-52.81	302.58	4.99	-47.82
C=CC1(S(=O)(=O)[N-]C(=O)C2CCOC(CC)C2)CC1	REAL250004878887	0	39	-1.0	-51.27	314.73	3.09	-48.18
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC(C)C)N=C2)CC1	REAL250004878888	0	38	-1.0	-54.23	330.51	4.00	-50.23
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C(C)CC)CC1	REAL250004878889	0	37	-1.0	-51.32	298.43	3.95	-47.37
C=CC1(S(=O)(=O)[N-]C(=O)CCCOC(C)C)CC1	REAL250004878890	0	38	-1.0	-52.58	322.95	3.06	-49.52
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)N2C)CC1	REAL250004878891	0	33	-1.0	-53.06	289.57	1.86	-51.20
C=CCC1(C(=O)[N-]S(=O)(=O)C2(C=C)CC2)CCC1	REAL250004878892	0	36	-1.0	-52.44	301.16	5.04	-47.40
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCOC3=C2)CC1	REAL250004878893	0	34	-1.0	-60.72	300.31	0.63	-60.09
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C3C2)CC1	REAL250004878894	0	36	-1.0	-52.69	307.99	5.54	-47.15
C=CC1(S(=O)(=O)[N-]C(=O)CC2(OC)CCC2)CC1	REAL250004878895	0	36	-1.0	-54.47	298.87	2.48	-51.99
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCOC2C)CC1	REAL250004878896	0	36	-1.0	-54.12	292.05	3.04	-51.08
C=CC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O)CC1	REAL250004878897	0	39	-1.0	-61.51	321.63	3.72	-57.79
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)CC1	REAL250004878898	0	34	-1.0	-54.34	301.25	3.52	-50.82
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(Cl)=CS2)CC1	REAL250004878899	0	26	-1.0	-51.09	271.35	3.34	-47.75
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=N2)CC1	REAL250004878900	0	33	-1.0	-51.66	296.22	3.32	-48.34
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)CC1	REAL250004878901	0	38	-1.0	-52.72	301.19	4.34	-48.38
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSC(Cl)=C2)CC1	REAL250004878902	0	26	-1.0	-51.77	271.48	3.40	-48.37
C=CC1(S(=O)(=O)[N-]C(=O)CCCCC2=NNN=C2)CC1	REAL250004878903	0	37	-1.0	-52.48	323.85	1.92	-50.56
C=CC1(S(=O)(=O)[N-]C(=O)CCCCC2=CNN=N2)CC1	REAL250004878903	1	37	-1.0	-56.78	323.95	2.00	-54.78
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(OC)CC2)CC1	REAL250004878904	0	39	-1.0	-50.63	320.28	3.04	-47.59
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CN(CC)N=C2)CC1	REAL250004878905	0	35	-1.0	-54.09	310.02	3.15	-50.94
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C(C)C)N=C2)CC1	REAL250004878906	0	35	-1.0	-54.68	307.87	2.99	-51.69
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2CC)CC1	REAL250004878907	0	38	-1.0	-52.94	321.40	5.64	-47.30
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H](C(C)=O)C2(C)C)CC1	REAL250004878908	0	40	-1.0	-58.76	311.58	5.40	-53.36
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2OC)CC1	REAL250004878909	0	36	-1.0	-62.24	312.01	4.97	-57.27
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)CC1	REAL250004878910	0	31	-1.0	-56.04	280.71	2.90	-53.14
C=CC1(S(=O)(=O)[N-]C(=O)C2CN(C(C)=O)C2)CC1	REAL250004878911	0	33	-1.0	-52.33	293.57	1.38	-50.95
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC(C)=C2)CC1	REAL250004878912	0	29	-1.0	-56.43	267.93	2.63	-53.80
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CCOC)CC1	REAL250004878913	0	36	-1.0	-50.23	314.44	1.85	-48.38
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004878914	0	39	-1.0	-54.14	317.08	2.80	-51.34
C=CC1(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)CC1	REAL250004878915	0	29	-1.0	-58.91	264.76	0.94	-57.97
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](CC)CC2)CC1	REAL250004878916	0	41	-1.0	-52.35	326.89	5.30	-47.05
C=CC1(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)CC1	REAL250004878917	0	38	-1.0	-52.80	304.53	4.52	-48.28
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(CCOC)C=C2)CC1	REAL250004878918	0	36	-1.0	-60.35	322.13	1.48	-58.87
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(OC)=C2)CC1	REAL250004878919	0	33	-1.0	-59.89	290.83	-0.10	-59.99
C=CC1(S(=O)(=O)[N-]C(=O)C2COC(C)C2)CC1	REAL250004878920	0	33	-1.0	-49.33	280.62	1.57	-47.76
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC)CC1	REAL250004878921	0	32	-1.0	-51.36	274.54	2.64	-48.72
C=CC1(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)CC1	REAL250004878922	0	36	-1.0	-55.75	294.26	4.70	-51.05
C=CC1(S(=O)(=O)[N-]C(=O)CC2=COC=C2)CC1	REAL250004878923	0	29	-1.0	-52.55	266.41	2.45	-50.10
C=CC1(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)CC1	REAL250004878924	0	31	-1.0	-49.68	281.86	1.25	-48.43
C=CC1(S(=O)(=O)[N-]C(=O)C(OC)C(C)C)CC1	REAL250004878925	0	35	-1.0	-52.35	294.14	3.51	-48.84
C=CC1(S(=O)(=O)[N-]C(=O)C2CCN(C)C2=O)CC1	REAL250004878926	0	33	-1.0	-57.01	287.08	1.47	-55.54
C=CC1(S(=O)(=O)[N-]C(=O)C2(OC)CCCCC2)CC1	REAL250004878927	0	39	-1.0	-50.33	306.67	2.72	-47.61
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)CC1	REAL250004878928	0	38	-1.0	-53.28	303.04	4.30	-48.98
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O)CC1	REAL250004878929	0	39	-1.0	-56.32	314.15	3.90	-52.42
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3C=NC=CN3N=C2)CC1	REAL250004878930	0	31	-1.0	-55.88	285.15	1.74	-54.14
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC(OCC)C2)CC1	REAL250004878931	0	39	-1.0	-55.42	328.82	3.51	-51.91
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)CC1	REAL250004878932	0	33	-1.0	-49.02	285.91	-0.41	-49.43
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NN2C)CC1	REAL250004878933	0	35	-1.0	-49.52	307.33	2.83	-46.69
C=CC1(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)CC1	REAL250004878934	0	32	-1.0	-51.43	274.85	3.39	-48.04
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC(CC)=N2)CC1	REAL250004878935	0	31	-1.0	-55.94	284.01	-0.17	-56.11
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC(OCC)=N2)CC1	REAL250004878936	0	32	-1.0	-53.90	295.32	-1.76	-55.66
C=CC1(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)CC1	REAL250004878937	0	36	-1.0	-53.49	297.80	4.63	-48.86
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2C#N)CC1	REAL250004878938	0	30	-1.0	-61.35	286.53	4.15	-57.20
C=CC1(S(=O)(=O)[N-]C(=O)CCCC(C)=O)CC1	REAL250004878939	0	33	-1.0	-60.38	291.88	2.96	-57.42
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O)CC1	REAL250004878940	0	39	-1.0	-63.23	324.92	3.86	-59.37
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCCC2C)CC1	REAL250004878941	0	38	-1.0	-52.27	309.74	4.70	-47.57
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC=C2)CC1	REAL250004878942	0	35	-1.0	-52.90	302.59	5.00	-47.90
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)CC1	REAL250004878943	0	27	-1.0	-52.41	254.13	1.82	-50.59
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(OCC)C=N2)CC1	REAL250004878944	0	34	-1.0	-51.15	307.96	-0.45	-51.60
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC2(Cl)Cl)CC1	REAL250004878945	0	29	-1.0	-50.39	288.04	4.06	-46.33
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C)=N2)CC1	REAL250004878946	0	34	-1.0	-59.99	302.23	3.27	-56.72
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)CC1	REAL250004878947	0	32	-1.0	-49.96	275.69	3.48	-46.48
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=C2C)CC1	REAL250004878948	0	33	-1.0	-51.97	297.77	4.76	-47.21
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC(F)(F)C2)CC1	REAL250004878949	0	35	-1.0	-50.41	298.95	4.16	-46.25
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(C#N)=C2)CC1	REAL250004878950	0	33	-1.0	-54.17	303.25	4.79	-49.38
C=CC1(S(=O)(=O)[N-]C(=O)C2(COCC)CC2)CC1	REAL250004878951	0	36	-1.0	-55.65	308.59	3.69	-51.96
C=CC1(S(=O)(=O)[N-]C(=O)C2OC(C)CC2C)CC1	REAL250004878952	0	36	-1.0	-56.48	298.49	3.41	-53.07
C=CC1(S(=O)(=O)[N-]C(=O)COC2=CSC=C2)CC1	REAL250004878953	0	30	-1.0	-53.84	285.40	3.26	-50.58
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2CC)CC1	REAL250004878954	0	41	-1.0	-52.25	322.19	5.21	-47.04
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(CC)CCC)CC1	REAL250004878955	0	40	-1.0	-53.55	317.77	4.42	-49.13
C=CC1(S(=O)(=O)[N-]C(=O)C2CC[NH+](C3CC3)CC2)CC1	REAL250004878956	0	42	0.0	-58.03	331.61	5.08	-52.95
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)CC1	REAL250004878957	0	29	-1.0	-54.55	270.67	3.24	-51.31
C=CC1(S(=O)(=O)[N-]C(=O)C(C)CCCC)CC1	REAL250004878958	0	37	-1.0	-51.78	307.34	4.33	-47.45
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)CC1	REAL250004878959	0	28	-1.0	-47.07	254.10	0.56	-46.51
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=C2C)CC1	REAL250004878960	0	32	-1.0	-52.20	293.18	4.96	-47.24
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCOCC2)CC1	REAL250004878961	0	36	-1.0	-51.04	290.41	2.17	-48.87
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)OC)CC1	REAL250004878962	0	35	-1.0	-53.79	288.21	2.61	-51.18
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC=CS2)CC1	REAL250004878963	0	25	-1.0	-53.69	249.73	0.86	-52.83
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC(C)=C(C)S2)CC1	REAL250004878964	0	31	-1.0	-59.08	290.09	2.19	-56.89
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C#N)=C2)CC1	REAL250004878965	0	30	-1.0	-45.78	284.73	3.10	-42.68
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCC(F)(F)C2)CC1	REAL250004878966	0	35	-1.0	-52.76	301.95	4.29	-48.47
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)CC1	REAL250004878967	0	32	-1.0	-42.19	278.13	2.92	-39.27
C=CC1(S(=O)(=O)[N-]C(=O)C(OC)C2=CN(C)N=C2)CC1	REAL250004878968	0	36	-1.0	-58.43	321.54	2.27	-56.16
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(CC)OC)CC1	REAL250004878969	0	35	-1.0	-50.90	288.71	1.75	-49.15
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)C2)CC1	REAL250004878970	0	32	-1.0	-50.06	281.94	3.55	-46.51
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)CC1	REAL250004878971	0	40	0.0	-39.30	301.66	3.78	-35.52
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C)CC1	REAL250004878971	1	39	-1.0	-52.04	296.91	1.33	-50.71
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)OC=C2)CC1	REAL250004878972	0	32	-1.0	-55.05	285.51	3.34	-51.71
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F)CC1	REAL250004878973	0	34	-1.0	-43.05	293.82	3.54	-39.51
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC(C3CCC3)=N2)CC1	REAL250004878974	0	35	-1.0	-56.15	308.74	1.13	-55.02
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCCOC2)CC1	REAL250004878975	0	36	-1.0	-52.89	296.49	2.37	-50.52
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CC=N2)CC1	REAL250004878976	0	33	-1.0	-52.65	296.03	1.66	-50.99
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)CC1	REAL250004878977	0	33	-1.0	-61.02	287.65	3.85	-57.17
C=CC1(S(=O)(=O)[N-]C(=O)C2CCOCC2C)CC1	REAL250004878978	0	36	-1.0	-49.60	289.34	1.98	-47.62
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CCCC(C3)C2)CC1	REAL250004878979	0	42	-1.0	-53.98	322.32	5.42	-48.56
C=CC1(S(=O)(=O)[N-]C(=O)C2=NSC(C)=C2)CC1	REAL250004878980	0	28	-1.0	-56.35	270.22	2.07	-54.28
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)OC=C2)CC1	REAL250004878981	0	35	-1.0	-55.85	305.51	3.97	-51.88
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(CC)=C2)CC1	REAL250004878982	0	34	-1.0	-53.40	301.20	3.53	-49.87
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)N=C2)CC1	REAL250004878983	0	28	-1.0	-47.27	275.13	2.54	-44.73
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N(C)C)=C2)CC1	REAL250004878984	0	37	-1.0	-59.19	315.79	4.32	-54.87
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC(C3CC3)=N2)CC1	REAL250004878985	0	32	-1.0	-56.28	294.00	0.64	-55.64
C=CC1(S(=O)(=O)[N-]C(=O)C2(SC)CCC2)CC1	REAL250004878986	0	33	-1.0	-50.78	294.89	3.56	-47.22
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)=O)O2)CC1	REAL250004878987	0	31	-1.0	-50.07	291.67	2.48	-47.59
C=CC1(S(=O)(=O)[N-]C(=O)CN2C=CC(C)=CC2=O)CC1	REAL250004878988	0	35	-1.0	-61.81	311.30	3.77	-58.04
C=CC1(S(=O)(=O)[N-]C(=O)CCOCC(F)F)CC1	REAL250004878989	0	32	-1.0	-51.30	294.20	1.86	-49.44
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2C)CC1	REAL250004878990	0	37	-1.0	-48.43	307.54	3.67	-44.76
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=C(F)C=C32)CC1	REAL250004878991	0	33	-1.0	-51.55	297.35	5.11	-46.44
C=CC1(S(=O)(=O)[N-]C(=O)CCC(F)F)CC1	REAL250004878992	0	28	-1.0	-49.86	259.81	2.55	-47.31
C=CC1(S(=O)(=O)[N-]C(=O)CC2OCCCO2)CC1	REAL250004878993	0	34	-1.0	-53.24	290.98	1.84	-51.40
C=CC1(S(=O)(=O)[N-]C(=O)CC2OCCO2)CC1	REAL250004878994	0	31	-1.0	-53.87	272.78	0.94	-52.93
C=CC1(S(=O)(=O)[N-]C(=O)C(OC)C2CC2)CC1	REAL250004878995	0	33	-1.0	-53.24	287.91	3.23	-50.01
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)CC1	REAL250004878996	0	31	-1.0	-52.53	280.06	2.73	-49.80
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)CC1	REAL250004878997	0	31	-1.0	-47.82	275.70	2.88	-44.94
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C(C)(C)C)N=N2)CC1	REAL250004878998	0	37	-1.0	-55.93	322.82	2.05	-53.88
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C#N)N(C)N=C2)CC1	REAL250004878999	0	30	-1.0	-53.48	286.05	1.69	-51.79
C=CC1(S(=O)(=O)[N-]C(=O)C2(OC)CCCC2)CC1	REAL250004879000	0	36	-1.0	-52.41	295.28	2.31	-50.10
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)C=C2)CC1	REAL250004879001	0	34	-1.0	-60.11	304.35	4.73	-55.38
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC=C(C)C=C2OC)CC1	REAL250004879002	0	35	-1.0	-64.91	308.08	3.04	-61.87
C=CC1(S(=O)(=O)[N-]C(=O)C(OC)C(C)CC)CC1	REAL250004879003	0	38	-1.0	-53.62	315.90	3.50	-50.12
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(OC)=N2)CC1	REAL250004879004	0	31	-1.0	-51.17	286.16	-1.37	-52.54
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)CC1	REAL250004879005	0	33	-1.0	-50.99	280.00	1.54	-49.45
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)OC=C2)CC1	REAL250004879006	0	26	-1.0	-53.77	260.70	2.36	-51.41
C=CC1(S(=O)(=O)[N-]C(=O)C2(SC)CC2)CC1	REAL250004879007	0	30	-1.0	-51.05	280.66	3.36	-47.69
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2Cl)CC1	REAL250004879008	0	32	-1.0	-55.81	297.21	5.05	-50.76
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(OC)C=N2)CC1	REAL250004879009	0	35	-1.0	-57.48	308.70	2.14	-55.34
C=CC1(S(=O)(=O)[N-]C(=O)CCC(C)CC)CC1	REAL250004879010	0	37	-1.0	-51.17	304.45	4.23	-46.94
C=CC1(S(=O)(=O)[N-]C(=O)C2(OCC)CCCC2)CC1	REAL250004879011	0	39	-1.0	-53.13	317.11	3.27	-49.86
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CC(N)=O)OC=C2)CC1	REAL250004879012	0	33	-1.0	-61.51	301.81	-0.60	-62.11
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCC3=CO2)CC1	REAL250004879013	0	33	-1.0	-58.90	291.11	3.73	-55.17
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3CCOCC3=CO2)CC1	REAL250004879014	0	34	-1.0	-57.55	297.66	1.83	-55.72
C=CC1(S(=O)(=O)[N-]C(=O)C2CCOC2CC)CC1	REAL250004879015	0	36	-1.0	-54.64	297.31	2.14	-52.50
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2C)CC1	REAL250004879016	0	33	-1.0	-53.12	290.02	1.87	-51.25
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C(C)C)=N2)CC1	REAL250004879017	0	37	-1.0	-56.21	322.83	1.21	-55.00
C=CC1(S(=O)(=O)[N-]C(=O)CCCCC(C)(C)C)CC1	REAL250004879018	0	43	-1.0	-50.63	345.38	5.52	-45.11
C=CC1(S(=O)(=O)[N-]C(=O)CCCOC(C)(C)C)CC1	REAL250004879019	0	41	-1.0	-52.72	336.98	3.45	-49.27
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)CC1	REAL250004879020	0	35	-1.0	-52.88	292.68	3.90	-48.98
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C)=C2)CC1	REAL250004879021	0	29	-1.0	-55.88	276.31	3.59	-52.29
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C(C)=CO2)CC1	REAL250004879022	0	32	-1.0	-56.14	283.80	3.09	-53.05
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)CC1	REAL250004879023	0	36	-1.0	-54.45	313.57	5.86	-48.59
C=CC1(S(=O)(=O)[N-]C(=O)C(C2CCC2)C2CCC2)CC1	REAL250004879024	0	42	-1.0	-52.74	327.28	6.12	-46.62
C=CC1(S(=O)(=O)[N-]C(=O)COC(F)F)CC1	REAL250004879025	0	26	-1.0	-51.62	249.97	1.12	-50.50
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)C=CS2)CC1	REAL250004879026	0	26	-1.0	-53.90	268.19	3.32	-50.58
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C(C)C)=C2)CC1	REAL250004879027	0	38	-1.0	-54.75	328.19	4.81	-49.94
C=CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=NN2C)CC1	REAL250004879028	0	36	-1.0	-57.22	320.98	2.47	-54.75
C=CC1(S(=O)(=O)[N-]C(=O)C2(COC)CCC2)CC1	REAL250004879029	0	36	-1.0	-55.42	295.31	2.92	-52.50
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC(CCC)=N2)CC1	REAL250004879030	0	34	-1.0	-55.30	305.51	0.61	-54.69
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC(CC3CC3)=N2)CC1	REAL250004879031	0	35	-1.0	-55.47	315.62	1.37	-54.10
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)CC1	REAL250004879032	0	28	-1.0	-53.77	262.04	-0.06	-53.83
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=[NH+]C=C3C=C2)CC1	REAL250004879033	0	33	0.0	-59.91	293.72	5.80	-54.11
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=NC=C3C=C2)CC1	REAL250004879033	1	32	-1.0	-50.78	290.30	5.29	-45.49
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2C)CC1	REAL250004879034	0	32	-1.0	-57.07	289.58	3.24	-53.83
C=CC1(S(=O)(=O)[N-]C(=O)C2(OC)CCOCC2)CC1	REAL250004879035	0	37	-1.0	-48.68	297.69	0.27	-48.41
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)C=CO2)CC1	REAL250004879036	0	35	-1.0	-57.12	304.50	3.78	-53.34
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CSC)CC1	REAL250004879037	0	35	-1.0	-49.76	305.89	3.75	-46.01
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2COC)CC1	REAL250004879038	0	36	-1.0	-59.25	319.48	1.21	-58.04
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(Cl)=C2)CC1	REAL250004879039	0	29	-1.0	-55.45	283.15	1.92	-53.53
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2(C)CCOCC2)CC1	REAL250004879040	0	40	-1.0	-54.47	323.30	3.17	-51.30
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCCN23)CC1	REAL250004879041	0	36	-1.0	-57.66	305.11	4.22	-53.44
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)CC1	REAL250004879042	0	36	-1.0	-51.46	295.60	4.26	-47.20
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC3CC3)N=N2)CC1	REAL250004879043	0	35	-1.0	-55.16	315.57	2.52	-52.64
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)SC=C2)CC1	REAL250004879044	0	29	-1.0	-53.97	271.40	3.49	-50.48
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C(C)C)C(C)=C2)CC1	REAL250004879045	0	38	-1.0	-63.67	328.67	3.60	-60.07
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=NN(C)N=C2)CC1	REAL250004879046	0	34	-1.0	-52.31	303.96	1.45	-50.86
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)CC(F)(F)F)CC1	REAL250004879047	0	34	-1.0	-46.04	295.25	3.61	-42.43
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)CC1	REAL250004879048	0	36	-1.0	-51.52	297.10	4.79	-46.73
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=CC=C2F)CC1	REAL250004879049	0	35	-1.0	-55.74	312.49	5.19	-50.55
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CC(C)=C2)CC1	REAL250004879050	0	37	-1.0	-50.95	323.36	4.16	-46.79
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CN=C2)CC1	REAL250004879051	0	33	-1.0	-48.78	296.70	3.31	-45.47
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C(C)C)O2)CC1	REAL250004879052	0	37	-1.0	-53.19	322.69	1.19	-52.00
C=CC1(S(=O)(=O)[N-]C(=O)C2CC2(F)F)CC1	REAL250004879053	0	26	-1.0	-51.16	247.66	2.47	-48.69
C=CC1(S(=O)(=O)[N-]C(=O)CCCC(=O)C2CC2)CC1	REAL250004879054	0	37	-1.0	-59.69	322.97	4.57	-55.12
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)CC1	REAL250004879055	0	38	-1.0	-53.49	304.77	4.42	-49.07
C=CC1(S(=O)(=O)[N-]C(=O)CSC(F)F)CC1	REAL250004879056	0	26	-1.0	-49.85	261.87	2.34	-47.51
C=CC1(S(=O)(=O)[N-]C(=O)CN2C=C(C(C)=O)N=N2)CC1	REAL250004879057	0	33	-1.0	-54.47	306.27	1.01	-53.46
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)CC1	REAL250004879058	0	38	-1.0	-53.42	319.71	5.05	-48.37
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CCC(=O)N2)CC1	REAL250004879059	0	36	-1.0	-55.19	309.39	0.98	-54.21
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C(C)C2)CC1	REAL250004879060	0	41	-1.0	-52.95	325.86	5.14	-47.81
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004879061	0	34	-1.0	-53.50	293.13	2.11	-51.39
C=CC1(S(=O)(=O)[N-]C(=O)CCCC(C)C)CC1	REAL250004879062	0	37	-1.0	-51.17	307.72	4.34	-46.83
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC2CCC)CC1	REAL250004879063	0	41	-1.0	-54.31	331.07	5.47	-48.84
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)N(C)N=C2)CC1	REAL250004879064	0	29	-1.0	-51.79	281.43	1.92	-49.87
C=CC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-])CC1	REAL250004879065	0	36	-1.0	-53.93	309.03	3.54	-50.39
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C#N)=C2)CC1	REAL250004879066	0	27	-1.0	-51.00	275.09	3.31	-47.69
C=CC1(S(=O)(=O)[N-]C(=O)C2=NSC=C2)CC1	REAL250004879067	0	25	-1.0	-55.90	248.28	1.26	-54.64
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC2CC)CC1	REAL250004879068	0	38	-1.0	-53.88	309.57	4.70	-49.18
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004879069	0	31	-1.0	-56.55	286.27	2.96	-53.59
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)CC1	REAL250004879070	0	34	-1.0	-54.54	295.36	2.19	-52.35
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCC3=C2)CC1	REAL250004879071	0	33	-1.0	-64.92	291.00	2.41	-62.51
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)CC1	REAL250004879072	0	38	-1.0	-52.64	302.19	4.94	-47.70
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)NC(C#N)=C2)CC1	REAL250004879073	0	31	-1.0	-50.76	288.77	2.50	-48.26
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCN3N=C2)CC1	REAL250004879074	0	33	-1.0	-58.16	291.42	2.40	-55.76
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F)CC1	REAL250004879075	0	34	-1.0	-58.53	289.12	3.29	-55.24
C=CC1(S(=O)(=O)[N-]C(=O)CSC2CC2)CC1	REAL250004879076	0	30	-1.0	-52.40	280.78	3.66	-48.74
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(F)(F)F)CCC2)CC1	REAL250004879077	0	32	-1.0	-48.54	287.16	3.88	-44.66
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=NN(C)C=C2)CC1	REAL250004879078	0	35	-1.0	-56.40	309.88	2.99	-53.41
C=CC1(S(=O)(=O)[N-]C(=O)CC2=C(C)N(C)N=C2)CC1	REAL250004879079	0	35	-1.0	-54.99	307.00	2.73	-52.26
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC=C(C#N)C=C2C)CC1	REAL250004879080	0	32	-1.0	-50.05	295.99	3.01	-47.04
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)CC1	REAL250004879081	0	33	-1.0	-53.79	289.85	4.54	-49.25
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC(OC)C2)CC1	REAL250004879082	0	39	-1.0	-51.40	313.75	2.84	-48.56
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(CC)N=C2)CC1	REAL250004879083	0	31	-1.0	-54.09	283.85	0.78	-53.31
C=CC1(S(=O)(=O)[N-]C(=O)CCNC(=O)NC)CC1	REAL250004879084	0	34	-1.0	-58.50	301.32	-1.51	-60.01
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)ON=C2C2CC2)CC1	REAL250004879085	0	35	-1.0	-52.08	315.92	4.26	-47.82
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004879086	0	35	-1.0	-52.31	295.27	3.80	-48.51
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C(C)(C)C)C=N2)CC1	REAL250004879087	0	37	-1.0	-65.40	321.91	4.03	-61.37
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)CC1	REAL250004879088	0	31	-1.0	-56.91	273.77	2.92	-53.99
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=NN2CC)CC1	REAL250004879089	0	31	-1.0	-47.56	275.87	1.40	-46.16
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(CC)N=C2C)CC1	REAL250004879090	0	34	-1.0	-54.39	302.42	1.33	-53.06
C=CC1(S(=O)(=O)[N-]C(=O)CCN2C=NC=CC2=O)CC1	REAL250004879091	0	34	-1.0	-55.42	305.84	3.28	-52.14
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C(C)=O)=C2)CC1	REAL250004879092	0	31	-1.0	-61.63	296.42	3.33	-58.30
C=CC1(S(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)CC1	REAL250004879093	0	33	-1.0	-51.88	286.39	4.15	-47.73
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2CC3)CC1	REAL250004879094	0	39	-1.0	-53.27	304.00	4.86	-48.41
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C(C)C)C=C2)CC1	REAL250004879095	0	39	-1.0	-60.43	328.55	5.28	-55.15
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)CC1	REAL250004879096	0	30	-1.0	-58.86	273.64	3.09	-55.77
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CS2)CC1	REAL250004879097	0	29	-1.0	-54.74	276.11	3.50	-51.24
C=CC1(S(=O)(=O)[N-]C(=O)C(CCC)OC)CC1	REAL250004879098	0	35	-1.0	-54.37	296.79	2.91	-51.46
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)CC1	REAL250004879099	0	29	-1.0	-62.25	267.15	1.57	-60.68
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2Cl)CC1	REAL250004879100	0	28	-1.0	-57.84	271.68	2.47	-55.37
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)OC=N2)CC1	REAL250004879101	0	32	-1.0	-58.10	290.31	0.68	-57.42
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(F)C=CS2)CC1	REAL250004879102	0	26	-1.0	-59.01	259.57	2.89	-56.12
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C(C)COC)CC1	REAL250004879103	0	38	-1.0	-52.07	312.97	2.42	-49.65
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CCC)CC1	REAL250004879104	0	35	-1.0	-53.29	300.45	4.51	-48.78
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CS2)CC1	REAL250004879105	0	25	-1.0	-52.85	249.44	0.97	-51.88
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3OCCCN3N=C2)CC1	REAL250004879106	0	34	-1.0	-62.74	299.33	1.14	-61.60
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(OC)C2CC2)CC1	REAL250004879107	0	36	-1.0	-52.43	297.81	3.44	-48.99
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2OC)CC1	REAL250004879108	0	39	-1.0	-54.68	318.88	3.97	-50.71
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=N2)CC1	REAL250004879109	0	31	-1.0	-56.45	280.52	-0.15	-56.60
C=CC1(S(=O)(=O)[N-]C(=O)CCCC2CC2)CC1	REAL250004879110	0	35	-1.0	-51.14	300.27	4.62	-46.52
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=NC=CC=N2)CC1	REAL250004879111	0	33	-1.0	-56.23	297.04	2.49	-53.74
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CN=CC=C3O2)CC1	REAL250004879112	0	31	-1.0	-52.65	287.58	2.46	-50.19
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CS2)CC1	REAL250004879113	0	31	-1.0	-50.04	291.82	2.52	-47.52
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C(C)C)N=N2)CC1	REAL250004879114	0	34	-1.0	-55.39	303.01	1.48	-53.91
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)CC1	REAL250004879115	0	38	-1.0	-48.97	302.55	4.56	-44.41
C=CC1(S(=O)(=O)[N-]C(=O)CN2CCCCC2=O)CC1	REAL250004879116	0	36	-1.0	-60.39	306.15	2.83	-57.56
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(CC)O2)CC1	REAL250004879117	0	34	-1.0	-53.10	301.87	0.59	-52.51
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)N=CO2)CC1	REAL250004879118	0	32	-1.0	-54.49	289.96	0.74	-53.75
C=CC1(S(=O)(=O)[N-]C(=O)C2(F)CCCCC2)CC1	REAL250004879119	0	35	-1.0	-51.60	292.60	4.01	-47.59
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=N2)CC1	REAL250004879120	0	29	-1.0	-54.56	280.09	2.31	-52.25
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=C(C)S2)CC1	REAL250004879121	0	35	-1.0	-50.73	319.18	5.18	-45.55
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCCC(=O)N2)CC1	REAL250004879122	0	36	-1.0	-56.25	303.30	1.13	-55.12
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCSC2)CC1	REAL250004879123	0	33	-1.0	-49.26	287.67	3.79	-45.47
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCOC3=C2)CC1	REAL250004879124	0	31	-1.0	-59.76	281.93	-0.48	-60.24
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004879125	0	34	-1.0	-55.35	310.83	5.56	-49.79
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)C)C=N2)CC1	REAL250004879126	0	37	-1.0	-57.37	319.52	3.88	-53.49
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)CC1	REAL250004879127	0	28	-1.0	-55.64	262.65	0.09	-55.55
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](C)CC2=CC=CC=C2)CC1	REAL250004879128	0	38	-1.0	-51.94	323.40	5.74	-46.20
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)SN=C2C)CC1	REAL250004879129	0	31	-1.0	-49.75	291.12	2.62	-47.13
C=CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C2CC2)CC1	REAL250004879130	0	32	-1.0	-51.54	291.52	3.42	-48.12
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCF)N=C2)CC1	REAL250004879131	0	32	-1.0	-52.21	295.80	2.61	-49.60
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)OC)N2)CC1	REAL250004879132	0	33	-1.0	-49.88	306.84	2.05	-47.83
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)CC1	REAL250004879133	0	29	-1.0	-55.20	259.17	3.31	-51.89
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C2CC2)CC1	REAL250004879134	0	36	-1.0	-58.04	317.35	3.74	-54.30
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(CCC)O2)CC1	REAL250004879135	0	37	-1.0	-52.56	323.37	1.36	-51.20
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)N=C2)CC1	REAL250004879136	0	34	-1.0	-52.67	302.12	3.32	-49.35
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004879137	0	33	-1.0	-50.93	289.57	3.79	-47.14
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CCOC)CC1	REAL250004879138	0	38	-1.0	-54.62	314.01	2.26	-52.36
C=CC1(S(=O)(=O)[N-]C(=O)CC2=NC=CC=C2OC)CC1	REAL250004879139	0	35	-1.0	-59.72	309.03	2.01	-57.71
C=CC1(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)CC1	REAL250004879140	0	30	-1.0	-49.48	265.86	0.81	-48.67
C=CC1(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)CC1	REAL250004879141	0	32	-1.0	-51.68	283.51	3.78	-47.90
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)N(C)C=C2)CC1	REAL250004879142	0	36	-1.0	-61.69	309.90	4.60	-57.09
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)CC1	REAL250004879143	0	35	-1.0	-53.12	289.62	3.96	-49.16
C=CC1(S(=O)(=O)[N-]C(=O)CN2C=C(Cl)C=N2)CC1	REAL250004879144	0	29	-1.0	-53.43	282.95	2.45	-50.98
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCCC2)CC1	REAL250004879145	0	35	-1.0	-50.08	298.90	4.07	-46.01
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)CC1	REAL250004879146	0	38	-1.0	-50.54	303.36	4.53	-46.01
C=CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=NC=C2)CC1	REAL250004879147	0	35	-1.0	-55.13	315.02	3.01	-52.12
C=CC1(S(=O)(=O)[N-]C(=O)CCCCCC#N)CC1	REAL250004879148	0	35	-1.0	-55.96	311.00	4.35	-51.61
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C(F)(F)F)CC2)CC1	REAL250004879149	0	32	-1.0	-49.91	290.63	3.80	-46.11
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(OCC)C2)CC1	REAL250004879150	0	36	-1.0	-51.74	307.64	2.74	-49.00
C=CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=CN=C2)CC1	REAL250004879151	0	35	-1.0	-56.14	314.98	2.99	-53.15
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CN(C)N=C2)CC1	REAL250004879152	0	36	-1.0	-54.63	318.03	3.67	-50.96
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CN=C2)CC1	REAL250004879153	0	35	-1.0	-53.08	308.45	4.07	-49.01
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)NC2)CC1	REAL250004879154	0	36	-1.0	-50.72	302.54	0.73	-49.99
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C2CC2)CC1	REAL250004879155	0	34	-1.0	-48.63	300.30	4.17	-44.46
C=CC1(S(=O)(=O)[N-]C(=O)COCC2CCCC2)CC1	REAL250004879156	0	39	-1.0	-54.28	325.60	4.46	-49.82
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC3CCC2O3)CC1	REAL250004879157	0	37	-1.0	-52.05	299.88	2.61	-49.44
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CCC2)CC1	REAL250004879158	0	39	-1.0	-51.60	310.23	5.33	-46.27
C=CC1(S(=O)(=O)[N-]C(=O)C2=CCC(C)(C)CC2)CC1	REAL250004879159	0	39	-1.0	-55.33	315.00	5.06	-50.27
C=CC1(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)CC1	REAL250004879160	0	36	-1.0	-55.03	299.88	4.72	-50.31
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)CC1	REAL250004879161	0	30	-1.0	-56.57	275.81	1.51	-55.06
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CC1	REAL250004879162	0	34	-1.0	-56.90	283.72	1.95	-54.95
C=CC1(S(=O)(=O)[N-]C(=O)C(C)CC2=CN(C)N=C2)CC1	REAL250004879163	0	38	-1.0	-52.72	326.81	3.50	-49.22
C=CC1(S(=O)(=O)[N-]C(=O)CCCCC(C)C)CC1	REAL250004879164	0	40	-1.0	-50.63	329.22	5.12	-45.51
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)CC1	REAL250004879165	0	36	-1.0	-51.22	290.55	2.34	-48.88
C=CC1(S(=O)(=O)[N-]C(=O)C2(COC)CCCC2)CC1	REAL250004879166	0	39	-1.0	-55.35	319.80	3.43	-51.92
C=CC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)CC1	REAL250004879167	0	35	-1.0	-62.81	290.49	4.69	-58.12
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)CC1	REAL250004879168	0	35	-1.0	-52.47	292.85	4.11	-48.36
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C#N)C=N2)CC1	REAL250004879169	0	32	-1.0	-50.38	299.37	2.91	-47.47
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)CC(F)F)CC1	REAL250004879170	0	34	-1.0	-51.25	292.40	3.53	-47.72
C=CC1(S(=O)(=O)[N-]C(=O)COC(C)(C)CC)CC1	REAL250004879171	0	38	-1.0	-55.30	311.34	3.51	-51.79
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C(C)(C)C)C2)CC1	REAL250004879172	0	41	-1.0	-53.03	326.17	5.04	-47.99
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2C)CC1	REAL250004879173	0	32	-1.0	-62.29	285.59	2.22	-60.07
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)C2=CN(C)N=C2)CC1	REAL250004879174	0	38	-1.0	-52.15	326.01	3.56	-48.59
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2=CC=CC=C2)CC1	REAL250004879175	0	36	-1.0	-54.44	313.60	5.86	-48.58
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(Cl)=C2)CC1	REAL250004879176	0	28	-1.0	-48.28	275.02	2.63	-45.65
C=CC1(S(=O)(=O)[N-]C(=O)C(CCC)CC(C)C)CC1	REAL250004879177	0	43	-1.0	-52.48	338.14	5.34	-47.14
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)CC(C)C)CC1	REAL250004879178	0	40	-1.0	-51.02	318.87	5.35	-45.67
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)CC2)CC1	REAL250004879179	0	37	-1.0	-47.88	303.70	3.44	-44.44
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCCC3=C2)CC1	REAL250004879180	0	36	-1.0	-63.20	308.95	3.20	-60.00
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=NN2C)CC1	REAL250004879181	0	32	-1.0	-51.15	277.30	2.60	-48.55
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)COC)CC1	REAL250004879182	0	38	-1.0	-49.70	310.47	2.50	-47.20
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(F)CC2)CC1	REAL250004879183	0	35	-1.0	-49.32	294.19	4.13	-45.19
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(CC)=N2)CC1	REAL250004879184	0	34	-1.0	-59.11	301.39	3.41	-55.70
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(C)=N2)CC1	REAL250004879185	0	34	-1.0	-60.04	297.78	3.16	-56.88
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC(F)(F)C2)CC1	REAL250004879186	0	32	-1.0	-49.81	286.81	3.74	-46.07
C=CC1(S(=O)(=O)[N-]C(=O)C(C)OC2=CC=CC=N2)CC1	REAL250004879187	0	35	-1.0	-58.15	311.92	2.61	-55.54
C=CCC1(C(=O)[N-]S(=O)(=O)C2(C=C)CC2)CCCC1	REAL250004879188	0	39	-1.0	-52.11	317.59	5.30	-46.81
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(OC)N(C)N=C2)CC1	REAL250004879189	0	33	-1.0	-56.87	300.11	0.91	-55.96
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1	REAL250004879190	0	28	-1.0	-46.67	265.13	2.65	-44.02
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)CC1	REAL250004879191	0	34	-1.0	-53.24	284.20	4.24	-49.00
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CCC)NC=C2)CC1	REAL250004879192	0	36	-1.0	-60.44	310.77	3.74	-56.70
C=CC1(S(=O)(=O)[N-]C(=O)C(CC(C)C)OC)CC1	REAL250004879193	0	38	-1.0	-53.37	318.47	3.59	-49.78
C=CC1(S(=O)(=O)[N-]C(=O)C2SCCCS2)CC1	REAL250004879194	0	31	-1.0	-54.87	287.93	3.86	-51.01
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)CC1	REAL250004879195	0	36	-1.0	-52.25	294.94	4.70	-47.55
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2C)CC1	REAL250004879196	0	32	-1.0	-52.40	284.49	4.57	-47.83
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3NC=NC3=C2)CC1	REAL250004879197	0	32	-1.0	-64.25	288.92	3.54	-60.71
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)CC1	REAL250004879198	0	29	-1.0	-51.86	266.80	3.14	-48.72
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)N(C)C2)CC1	REAL250004879199	0	36	-1.0	-48.13	304.45	2.02	-46.11
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)N2C=CC=N2)CC1	REAL250004879200	0	35	-1.0	-50.43	302.63	2.91	-47.52
C=CC1(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)CC1	REAL250004879201	0	30	-1.0	-52.61	271.15	3.57	-49.04
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2C)CC1	REAL250004879202	0	38	-1.0	-50.74	297.52	4.37	-46.37
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)C2(C=C)CC2)N=N1	REAL250004879203	0	35	-1.0	-54.39	318.53	2.27	-52.12
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC(F)C2)CC1	REAL250004879204	0	35	-1.0	-52.49	294.19	4.13	-48.36
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)Cl)CC1	REAL250004879205	0	29	-1.0	-50.96	276.24	3.47	-47.49
C=CCC1(C(=O)[N-]S(=O)(=O)C2(C=C)CC2)CCOCC1	REAL250004879206	0	40	-1.0	-49.84	321.80	3.31	-46.53
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(=C)C)CC1	REAL250004879207	0	35	-1.0	-50.95	291.29	3.62	-47.33
C=CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2COC)CC1	REAL250004879208	0	32	-1.0	-52.43	293.41	0.87	-51.56
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)=C(C)C2)CC1	REAL250004879209	0	39	-1.0	-52.80	317.30	5.11	-47.69
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)CC1	REAL250004879210	0	36	-1.0	-52.93	301.24	4.65	-48.28
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(OC)=CC=N2)CC1	REAL250004879211	0	32	-1.0	-59.50	288.87	1.33	-58.17
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(CC)C=C2)CC1	REAL250004879212	0	32	-1.0	-62.61	288.46	2.43	-60.18
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)CC1	REAL250004879213	0	36	-1.0	-53.62	304.99	4.79	-48.83
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)CC1	REAL250004879214	0	31	-1.0	-48.72	272.74	2.49	-46.23
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN3CCCCC3=C2)CC1	REAL250004879215	0	37	-1.0	-63.81	314.25	5.08	-58.73
C=CC1(S(=O)(=O)[N-]C(=O)CC2(COC)CC2)CC1	REAL250004879216	0	36	-1.0	-53.30	308.44	2.71	-50.59
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C)CC2(F)Cl)CC1	REAL250004879217	0	32	-1.0	-45.37	296.96	4.03	-41.34
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC(C)C)CC1	REAL250004879218	0	38	-1.0	-52.22	318.52	4.26	-47.96
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NC(C)=N2)CC1	REAL250004879219	0	36	-1.0	-52.22	318.06	3.28	-48.94
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2C2CC2)CC1	REAL250004879220	0	42	-1.0	-51.71	333.26	5.95	-45.76
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCOCC3=C2)CC1	REAL250004879221	0	34	-1.0	-61.55	299.86	0.80	-60.75
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)CCC=C(C)C)CC1	REAL250004879222	0	44	-1.0	-50.31	355.06	6.23	-44.08
C=CC1(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)CC1	REAL250004879223	0	32	-1.0	-61.17	287.70	2.26	-58.91
C=CC1(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)CC1	REAL250004879224	0	32	-1.0	-48.34	274.47	3.40	-44.94
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2(C=C)CC2)N=N1	REAL250004879225	0	32	-1.0	-55.19	297.02	1.51	-53.68
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CCC3)N=N2)CC1	REAL250004879226	0	35	-1.0	-55.19	308.13	2.08	-53.11
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)(C)C)CC1	REAL250004879227	0	41	-1.0	-53.64	335.56	5.45	-48.19
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C(=O)OC)(C2)C3)CC1	REAL250004879228	0	36	-1.0	-51.90	319.22	4.06	-47.84
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C(C)C)N=C2C)CC1	REAL250004879229	0	38	-1.0	-56.13	325.97	3.54	-52.59
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C3CC3)=C2)CC1	REAL250004879230	0	36	-1.0	-57.63	312.49	6.00	-51.63
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)O2)CC1	REAL250004879231	0	30	-1.0	-52.91	278.69	2.28	-50.63
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CCCCCC2)CC1	REAL250004879232	0	44	-1.0	-51.01	339.76	5.87	-45.14
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N(C)C)C=N2)CC1	REAL250004879233	0	35	-1.0	-57.83	308.94	1.74	-56.09
C=CC1(S(=O)(=O)[N-]C(=O)CCCCC#N)CC1	REAL250004879234	0	32	-1.0	-50.99	289.50	3.57	-47.42
C=CC1(S(=O)(=O)[N-]C(=O)C(C)=CC2=CC=NC=C2)CC1	REAL250004879235	0	35	-1.0	-52.78	305.44	3.93	-48.85
C=CC1(S(=O)(=O)[N-]C(=O)C(C)=CC2=CC=CC=N2)CC1	REAL250004879236	0	35	-1.0	-56.73	307.07	4.99	-51.74
C=CC1(S(=O)(=O)[N-]C(=O)C(C)=CC2=CC=CN=C2)CC1	REAL250004879237	0	35	-1.0	-54.24	305.02	3.90	-50.34
C=CC1(S(=O)(=O)[N-]C(=O)C(C)=CC2=CC=CO2)CC1	REAL250004879238	0	33	-1.0	-55.17	292.74	4.09	-51.08
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)CC1	REAL250004879239	0	38	-1.0	-52.50	308.65	4.66	-47.84
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)NC=C2)CC1	REAL250004879240	0	36	-1.0	-60.83	309.36	3.55	-57.28
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2CCCCCC2)CC1	REAL250004879241	0	42	-1.0	-53.23	334.69	5.83	-47.40
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)CC1	REAL250004879242	0	36	-1.0	-54.24	305.88	5.04	-49.20
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)CC1	REAL250004879243	0	37	-1.0	-53.03	299.32	4.79	-48.24
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)N2C=CN=C2)CC1	REAL250004879244	0	35	-1.0	-46.25	303.23	4.40	-41.85
C=CC1(S(=O)(=O)[N-]C(=O)CC2=NN(CC)C=C2)CC1	REAL250004879245	0	35	-1.0	-61.44	309.24	3.12	-58.32
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2SC)CC1	REAL250004879246	0	32	-1.0	-60.87	293.99	2.93	-57.94
C=CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)CC1	REAL250004879247	0	31	-1.0	-50.72	272.64	1.54	-49.18
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(SC)=N2)CC1	REAL250004879248	0	32	-1.0	-55.87	302.62	3.17	-52.70
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O)CC1	REAL250004879249	0	38	-1.0	-60.74	321.80	1.26	-59.48
C=CC1(S(=O)(=O)[N-]C(=O)C2CC2C2CCCC2)CC1	REAL250004879250	0	39	-1.0	-54.50	321.97	5.56	-48.94
C=CC1(S(=O)(=O)[N-]C(=O)CC2(CSC)CC2)CC1	REAL250004879251	0	36	-1.0	-51.49	317.77	4.60	-46.89
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CCC)CC1	REAL250004879252	0	37	-1.0	-52.97	301.81	3.96	-49.01
C=CC1(S(=O)(=O)[N-]C(=O)CN2C=NC(C(N)=O)=N2)CC1	REAL250004879253	0	32	-1.0	-63.54	298.50	-0.66	-64.20
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C(C)(C)C)N=N2)CC1	REAL250004879254	0	36	-1.0	-56.77	318.70	1.54	-55.23
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C#N)CCCCC2)CC1	REAL250004879255	0	39	-1.0	-56.91	318.37	4.40	-52.51
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC(F)(F)F)CC1	REAL250004879256	0	34	-1.0	-45.94	293.83	3.57	-42.37
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=NN2C)CC1	REAL250004879257	0	36	-1.0	-53.04	307.24	4.03	-49.01
C=CC1(S(=O)(=O)[N-]C(=O)C23CC2COC3(C)C)CC1	REAL250004879258	0	37	-1.0	-52.61	301.77	3.21	-49.40
C=CC1(S(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C)CC1	REAL250004879259	0	38	-1.0	-53.40	309.69	4.41	-48.99
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)N=N2)CC1	REAL250004879260	0	32	-1.0	-59.60	296.32	1.57	-58.03
C=CC1(S(=O)(=O)[N-]C(=O)CN2C=C(C3CC3)C=N2)CC1	REAL250004879261	0	36	-1.0	-56.77	317.19	4.06	-52.71
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3(F)F)C2)CC1	REAL250004879262	0	33	-1.0	-53.32	298.31	4.37	-48.95
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)CC1	REAL250004879263	0	33	-1.0	-52.56	279.94	4.13	-48.43
C=CC1(S(=O)(=O)[N-]C(=O)C=C(C)C2=CC=CO2)CC1	REAL250004879264	0	33	-1.0	-52.56	295.19	3.83	-48.73
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C(F)F)CC1	REAL250004879265	0	29	-1.0	-49.93	274.11	1.69	-48.24
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C(C)C)CC1	REAL250004879266	0	38	-1.0	-57.00	320.30	5.57	-51.43
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)N2C=CC(C)=N2)CC1	REAL250004879267	0	38	-1.0	-50.79	324.56	3.50	-47.29
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)CC1	REAL250004879268	0	36	-1.0	-53.70	294.35	4.62	-49.08
C=CC1(S(=O)(=O)[N-]C(=O)CCCC2=CC=CN=C2)CC1	REAL250004879269	0	37	-1.0	-53.50	323.40	4.30	-49.20
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CF)C=C2)CC1	REAL250004879270	0	32	-1.0	-56.10	291.27	4.73	-51.37
C=CC1(S(=O)(=O)[N-]C(=O)C(OC)C2CCOC2)CC1	REAL250004879271	0	37	-1.0	-53.65	306.09	1.72	-51.93
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CC2(F)F)CC1	REAL250004879272	0	32	-1.0	-52.03	290.81	3.98	-48.05
C=CC1(S(=O)(=O)[N-]C(=O)CCOCCCOC)CC1	REAL250004879273	0	39	-1.0	-49.63	336.35	1.42	-48.21
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(COC)=C2)CC1	REAL250004879274	0	35	-1.0	-53.79	313.38	1.82	-51.97
C=CC1(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CO2)CC1	REAL250004879275	0	32	-1.0	-53.93	286.98	3.27	-50.66
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCN23)CC1	REAL250004879276	0	33	-1.0	-59.89	291.09	3.30	-56.59
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(F)CCCC)CC1	REAL250004879277	0	37	-1.0	-50.57	312.41	4.35	-46.22
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)N=C2N)CC1	REAL250004879278	0	32	-1.0	-47.73	285.03	0.94	-46.79
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCCN3C=C2)CC1	REAL250004879279	0	37	-1.0	-63.28	311.38	5.02	-58.26
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)C=C2)CC1	REAL250004879280	0	36	-1.0	-55.83	312.49	6.01	-49.82
C=CC1(S(=O)(=O)[N-]C(=O)C(OC)C2CCCC2)CC1	REAL250004879281	0	39	-1.0	-54.62	312.87	4.22	-50.40
C=CC1(S(=O)(=O)[N-]C(=O)C(C)CC2=CC=CO2)CC1	REAL250004879282	0	35	-1.0	-50.90	305.80	3.97	-46.93
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)CC1	REAL250004879283	0	35	-1.0	-53.03	290.45	3.76	-49.27
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCCCC3)CC1	REAL250004879284	0	42	-1.0	-53.19	332.05	5.71	-47.48
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2CC)CC1	REAL250004879285	0	36	-1.0	-56.47	298.96	2.87	-53.60
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)C2CCCO2)CC1	REAL250004879286	0	39	-1.0	-52.11	315.68	3.11	-49.00
C=CC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2COCC3)CC1	REAL250004879287	0	33	-1.0	-56.70	293.24	1.38	-55.32
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=N2)CC1	REAL250004879288	0	32	-1.0	-55.79	292.48	1.63	-54.16
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(C)(F)F)CC2)CC1	REAL250004879289	0	32	-1.0	-48.25	286.30	3.79	-44.46
C=CC1(S(=O)(=O)[N-]C(=O)COCC(F)F)CC1	REAL250004879290	0	29	-1.0	-59.22	273.24	2.03	-57.19
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC=C(C)CC2)CC1	REAL250004879291	0	39	-1.0	-52.39	316.70	4.89	-47.50
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2OC(C)(C)C)CC1	REAL250004879292	0	39	-1.0	-52.01	327.03	3.36	-48.65
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)CC1	REAL250004879293	0	28	-1.0	-62.61	263.69	2.07	-60.54
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC=C2C)CC1	REAL250004879294	0	29	-1.0	-56.17	264.89	2.45	-53.72
C=CC1(S(=O)(=O)[N-]C(=O)C(COC)OC)CC1	REAL250004879295	0	33	-1.0	-51.52	292.62	0.76	-50.76
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3COCCN23)CC1	REAL250004879296	0	34	-1.0	-55.50	296.48	1.82	-53.68
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C#N)CCOCC2)CC1	REAL250004879297	0	37	-1.0	-54.28	309.91	2.08	-52.20
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)C2=CC=CO2)CC1	REAL250004879298	0	35	-1.0	-50.12	304.49	3.95	-46.17
C=CC1(S(=O)(=O)[N-]C(=O)C2C3CCCCCCC32)CC1	REAL250004879299	0	42	-1.0	-52.74	322.01	5.81	-46.93
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NN=NN3C=C2)CC1	REAL250004879300	0	30	-1.0	-48.35	280.06	2.01	-46.34
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)CC2)CC1	REAL250004879301	0	42	-1.0	-52.06	338.50	6.10	-45.96
C=CC1(S(=O)(=O)[N-]C(=O)C(CCC)OCC)CC1	REAL250004879302	0	38	-1.0	-53.67	323.30	4.03	-49.64
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(OC)C2)CC1	REAL250004879303	0	33	-1.0	-51.81	285.75	1.78	-50.03
C=CC1(S(=O)(=O)[N-]C(=O)C(OCC)C2CC2)CC1	REAL250004879304	0	36	-1.0	-53.85	309.80	4.18	-49.67
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CS2)CC1	REAL250004879305	0	30	-1.0	-54.42	285.85	4.09	-50.33
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(C)C)=C2)CC1	REAL250004879306	0	38	-1.0	-57.67	323.47	5.81	-51.86
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=C2)CC1	REAL250004879307	0	33	-1.0	-54.92	297.33	3.13	-51.79
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)C2=CC=NC=C2)CC1	REAL250004879308	0	37	-1.0	-49.62	315.85	3.94	-45.68
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)CC1	REAL250004879309	0	28	-1.0	-56.17	269.18	1.65	-54.52
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)CC1	REAL250004879310	0	28	-1.0	-50.18	258.06	-1.89	-52.07
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC3(CC3)C2)CC1	REAL250004879311	0	39	-1.0	-53.35	319.23	5.35	-48.00
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CCC)CC1	REAL250004879312	0	35	-1.0	-51.89	301.31	3.52	-48.37
C=CC1(S(=O)(=O)[N-]C(=O)CN2C=NC=C2C)CC1	REAL250004879313	0	32	-1.0	-51.24	287.58	4.07	-47.17
C=CC1(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)CC1	REAL250004879313	1	33	0.0	-45.53	289.96	4.55	-40.98
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(OC)=C2C)CC1	REAL250004879314	0	36	-1.0	-56.54	307.29	3.91	-52.63
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(CC)=CNC2=O)CC1	REAL250004879315	0	35	-1.0	-68.99	308.88	2.57	-66.42
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)C=NN2C)CC1	REAL250004879316	0	29	-1.0	-49.51	273.94	2.44	-47.07
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=CC(C)=C2)CC1	REAL250004879317	0	38	-1.0	-53.57	328.48	5.81	-47.76
C=CC1(S(=O)(=O)[N-]C(=O)C2(OCC)CCC2)CC1	REAL250004879318	0	36	-1.0	-52.49	303.58	2.56	-49.93
C=CC1(S(=O)(=O)[N-]C(=O)C(CCCC)C(C)C)CC1	REAL250004879319	0	43	-1.0	-50.93	339.35	6.14	-44.79
C=CC1(S(=O)(=O)[N-]C(=O)C(OC)C2CCC2)CC1	REAL250004879320	0	36	-1.0	-55.56	296.63	3.30	-52.26
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)CC1	REAL250004879321	0	31	-1.0	-52.35	271.94	1.69	-50.66
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)CC1	REAL250004879322	0	33	-1.0	-52.61	280.09	4.13	-48.48
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CC3)CC2)CC1	REAL250004879323	0	39	-1.0	-52.39	319.20	5.35	-47.04
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2Cl)CC1	REAL250004879324	0	29	-1.0	-60.65	282.26	2.07	-58.58
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)SC=C2)CC1	REAL250004879325	0	26	-1.0	-54.23	268.20	3.33	-50.90
C=CC1(S(=O)(=O)[N-]C(=O)C=C(C)C2=CC=CS2)CC1	REAL250004879326	0	33	-1.0	-51.89	304.17	4.81	-47.08
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)CC1	REAL250004879327	0	33	-1.0	-52.36	284.75	4.18	-48.18
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CN(C)N=N2)CC1	REAL250004879328	0	34	-1.0	-56.50	303.85	1.77	-54.73
C=CC1(S(=O)(=O)[N-]C(=O)CN2N=CC=C2C)CC1	REAL250004879329	0	32	-1.0	-55.13	287.65	2.40	-52.73
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC(C3CC3)=NO2)CC1	REAL250004879330	0	35	-1.0	-53.07	312.75	4.17	-48.90
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2Cl)CC1	REAL250004879331	0	26	-1.0	-54.79	268.17	3.27	-51.52
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCOCC2)CC1	REAL250004879332	0	40	-1.0	-55.18	330.76	3.78	-51.40
C=CC1(S(=O)(=O)[N-]C(=O)CC(CC)C(C)(C)C)CC1	REAL250004879333	0	43	-1.0	-51.60	325.17	4.75	-46.85
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC=C2CC)CC1	REAL250004879334	0	35	-1.0	-51.10	303.94	5.29	-45.81
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(F)F)O2)CC1	REAL250004879335	0	29	-1.0	-53.28	280.32	2.90	-50.38
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C(F)F)N=CO2)CC1	REAL250004879336	0	28	-1.0	-52.39	268.14	-0.66	-53.05
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN=C(C)S2)CC1	REAL250004879337	0	32	-1.0	-53.69	302.87	2.98	-50.71
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=CC=NN32)CC1	REAL250004879338	0	31	-1.0	-54.31	284.49	2.96	-51.35
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN3CCOCC3=N2)CC1	REAL250004879339	0	34	-1.0	-62.11	299.80	1.54	-60.57
C=CC1(S(=O)(=O)[N-]C(=O)C(OCC)C(C)C)CC1	REAL250004879340	0	38	-1.0	-53.13	310.84	4.10	-49.03
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C)CC1	REAL250004879341	0	38	-1.0	-49.38	316.33	1.54	-47.84
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C)CC1	REAL250004879342	0	35	-1.0	-48.45	296.03	0.24	-48.21
C=CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C)CC1	REAL250004879343	0	28	-1.0	-49.65	259.75	1.83	-47.82
C=CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2CC)CC1	REAL250004879344	0	31	-1.0	-49.90	281.26	2.56	-47.34
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CO2)CC1	REAL250004879345	0	33	-1.0	-52.63	298.03	4.12	-48.51
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(N)=O)O2)CC1	REAL250004879346	0	34	-1.0	-69.47	299.71	-0.38	-69.85
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)NC(C)=O)CC1	REAL250004879347	0	35	-1.0	-48.97	298.28	0.63	-48.34
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)CC1	REAL250004879348	0	29	-1.0	-56.52	264.17	2.75	-53.77
C=CC1(S(=O)(=O)[N-]C(=O)C2COC(=O)N2C)CC1	REAL250004879349	0	31	-1.0	-49.73	276.97	0.72	-49.01
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC=C3C=CC=CN32)CC1	REAL250004879350	0	32	-1.0	-63.82	288.95	4.23	-59.59
C=CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C(C)C)CC1	REAL250004879351	0	34	-1.0	-50.59	301.13	3.14	-47.45
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C)S2)CC1	REAL250004879352	0	32	-1.0	-54.91	293.18	4.26	-50.65
C=CC1(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)CC1	REAL250004879353	0	36	-1.0	-55.24	295.18	4.60	-50.64
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCC2)CC1	REAL250004879354	0	32	-1.0	-49.07	280.61	3.49	-45.58
C=CC1(S(=O)(=O)[N-]C(=O)C2C(C)OC(C)C2C)CC1	REAL250004879355	0	39	-1.0	-50.01	308.96	2.48	-47.53
C=CC1(S(=O)(=O)[N-]C(=O)[C@]23CCC[C@H]2OCC3)CC1	REAL250004879356	0	37	-1.0	-53.00	301.89	2.60	-50.40
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)OCC)CC1	REAL250004879357	0	35	-1.0	-55.89	293.98	2.84	-53.05
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC(SC)=C2)CC1	REAL250004879358	0	30	-1.0	-55.55	290.48	3.01	-52.54
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC(C(F)F)=C2)CC1	REAL250004879359	0	29	-1.0	-54.15	280.61	2.88	-51.27
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)CC1	REAL250004879360	0	36	-1.0	-53.90	304.61	4.96	-48.94
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCCN2C(C)=O)CC1	REAL250004879361	0	36	-1.0	-67.17	307.95	2.31	-64.86
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CSC=C2)CC1	REAL250004879362	0	33	-1.0	-52.89	304.31	4.81	-48.08
C=CC1(S(=O)(=O)[N-]C(=O)C2(F)CCOCC2)CC1	REAL250004879363	0	33	-1.0	-50.23	283.88	1.63	-48.60
C=CC1(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)CC1	REAL250004879364	0	36	-1.0	-53.60	297.40	4.68	-48.92
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)CC1	REAL250004879365	0	36	-1.0	-54.02	298.50	4.52	-49.50
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC3CCC2C3)CC1	REAL250004879366	0	39	-1.0	-55.66	306.78	4.69	-50.97
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(OC)=C2C)CC1	REAL250004879367	0	35	-1.0	-51.90	302.73	2.07	-49.83
C=CC1(S(=O)(=O)[N-]C(=O)C(C#N)(CC)CC)CC1	REAL250004879368	0	35	-1.0	-48.13	297.40	3.24	-44.89
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCOC)N=C2)CC1	REAL250004879369	0	36	-1.0	-52.71	322.89	1.52	-51.19
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)CC1	REAL250004879370	0	27	-1.0	-56.19	254.16	0.91	-55.28
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2OC)CC1	REAL250004879371	0	32	-1.0	-64.78	286.64	2.40	-62.38
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C)OC2C)CC1	REAL250004879372	0	36	-1.0	-54.57	299.42	2.15	-52.42
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2C2CC23)CC1	REAL250004879373	0	37	-1.0	-52.59	289.04	4.43	-48.16
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC)N=C2C)CC1	REAL250004879374	0	35	-1.0	-56.10	307.34	3.04	-53.06
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C#N)N=C2)CC1	REAL250004879375	0	32	-1.0	-48.40	301.49	3.01	-45.39
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C)CC1	REAL250004879376	0	43	-1.0	-52.11	320.04	4.60	-47.51
C=CC1(S(=O)(=O)[N-]C(=O)C2(CC)CCNC2=O)CC1	REAL250004879377	0	36	-1.0	-51.17	296.57	0.88	-50.29
C=CC1(S(=O)(=O)[N-]C(=O)C(C)CN2C=CC(C)=N2)CC1	REAL250004879378	0	38	-1.0	-51.19	329.41	3.83	-47.36
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2F)CC1	REAL250004879379	0	31	-1.0	-59.18	284.29	2.70	-56.48
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(F)C=C2C)CC1	REAL250004879380	0	31	-1.0	-46.40	280.93	2.68	-43.72
C=CC1(S(=O)(=O)[N-]C(=O)C2CC23CC(OCC)C3)CC1	REAL250004879381	0	40	-1.0	-58.81	336.65	4.15	-54.66
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)CC1	REAL250004879382	0	27	-1.0	-48.17	266.83	2.34	-45.83
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C(F)F)N=C2)CC1	REAL250004879383	0	29	-1.0	-52.12	281.04	1.78	-50.34
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CCC)S2)CC1	REAL250004879384	0	35	-1.0	-54.70	319.29	5.19	-49.51
C=CC1(S(=O)(=O)[N-]C(=O)CCCCCOCC)CC1	REAL250004879385	0	41	-1.0	-52.82	345.68	3.87	-48.95
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC=C3CCCCN32)CC1	REAL250004879386	0	36	-1.0	-59.33	305.70	3.80	-55.53
C=CC1(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)CC1	REAL250004879387	0	28	-1.0	-57.35	259.03	1.69	-55.66
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC23CCOCC3)CC1	REAL250004879388	0	40	-1.0	-50.09	308.21	3.05	-47.04
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=CN=C3N=C2)CC1	REAL250004879389	0	31	-1.0	-48.94	284.82	5.03	-43.91
C=CC1(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)CC1	REAL250004879390	0	36	-1.0	-52.85	302.93	5.04	-47.81
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(CC)N=C2)CC1	REAL250004879391	0	35	-1.0	-54.99	305.04	2.92	-52.07
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC3CC3)N=C2)CC1	REAL250004879392	0	36	-1.0	-54.05	320.51	4.04	-50.01
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3C=CNC3=C2)CC1	REAL250004879393	0	32	-1.0	-57.64	289.26	2.03	-55.61
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(CC)C=N2)CC1	REAL250004879394	0	37	-1.0	-57.77	322.04	4.28	-53.49
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)CC1	REAL250004879395	0	37	-1.0	-58.24	301.32	3.49	-54.75
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC=CN=C2SC)CC1	REAL250004879396	0	31	-1.0	-57.20	292.38	1.33	-55.87
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)CC1	REAL250004879397	0	27	-1.0	-55.18	256.96	-0.51	-55.69
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C3CC3)O2)CC1	REAL250004879398	0	32	-1.0	-55.12	293.66	1.36	-53.76
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CN=C(C)O2)CC1	REAL250004879399	0	31	-1.0	-54.30	283.09	0.09	-54.21
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCN(C)C2=O)CC1	REAL250004879400	0	36	-1.0	-67.35	306.67	3.26	-64.09
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC2CC)CC1	REAL250004879401	0	41	-1.0	-54.76	321.98	5.04	-49.72
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)SC=N2)CC1	REAL250004879402	0	32	-1.0	-59.28	296.18	2.97	-56.31
C=CC1(S(=O)(=O)[N-]C(=O)CC2=C(C)C=C(C)S2)CC1	REAL250004879403	0	35	-1.0	-52.61	316.17	4.96	-47.65
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=N2)CC1	REAL250004879404	0	31	-1.0	-55.07	285.53	2.96	-52.11
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CO2)CC1	REAL250004879405	0	29	-1.0	-55.69	267.61	2.50	-53.19
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2F)CC1	REAL250004879406	0	33	-1.0	-58.09	301.11	5.04	-53.05
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(F)C=C2)CC1	REAL250004879407	0	33	-1.0	-51.60	302.00	5.07	-46.53
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN3N=CC=C23)CC1	REAL250004879408	0	32	-1.0	-56.45	286.38	3.90	-52.55
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)CC1	REAL250004879409	0	33	-1.0	-65.95	284.42	1.02	-64.93
C=CC1(S(=O)(=O)[N-]C(=O)C2CNC(=O)N2C)CC1	REAL250004879410	0	32	-1.0	-52.58	283.06	-0.70	-53.28
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)CC1	REAL250004879411	0	29	-1.0	-53.36	262.41	1.83	-51.53
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC(C)=NO3)CC2)CC1	REAL250004879412	0	35	-1.0	-50.29	304.43	4.27	-46.02
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(=O)N(C)C=N2)CC1	REAL250004879413	0	31	-1.0	-62.63	284.76	2.28	-60.35
C=CC1(S(=O)(=O)[N-]C(=O)C2CN(C)CC(C)O2)CC1	REAL250004879414	0	38	-1.0	-55.55	317.27	0.89	-54.66
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC[NH+](CCC2)C3)CC1	REAL250004879415	0	42	0.0	-59.37	320.31	4.39	-54.98
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)CCC)CC1	REAL250004879416	0	37	-1.0	-50.79	301.70	4.83	-45.96
C=CC1(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)CC1	REAL250004879417	0	34	-1.0	-55.24	301.12	5.25	-49.99
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F)CC1	REAL250004879418	0	37	-1.0	-48.85	303.44	4.01	-44.84
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)CC1	REAL250004879419	0	36	-1.0	-51.91	293.98	4.53	-47.38
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(CC)C=C2)CC1	REAL250004879420	0	36	-1.0	-60.99	309.65	4.77	-56.22
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC(F)(F)C2)CC1	REAL250004879421	0	32	-1.0	-46.82	282.01	3.47	-43.35
C=CC1(S(=O)(=O)[N-]C(=O)C2(OC(C)C)CCC2)CC1	REAL250004879422	0	39	-1.0	-51.87	321.67	3.54	-48.33
C=CC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)CC1	REAL250004879423	0	33	-1.0	-49.57	286.79	0.00	-49.57
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C(=O)OC)CC1	REAL250004879424	0	35	-1.0	-60.75	302.20	3.36	-57.39
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CSC=C2)CC1	REAL250004879425	0	30	-1.0	-54.41	285.70	3.97	-50.44
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC(C(C)(C)C)=N2)CC1	REAL250004879426	0	37	-1.0	-56.06	324.29	0.98	-55.08
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)CC1	REAL250004879427	0	36	-1.0	-51.89	310.18	5.31	-46.58
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004879428	0	35	-1.0	-48.52	287.51	3.70	-44.82
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C(C)(C)C)(C2)C3)CC1	REAL250004879429	0	42	-1.0	-54.29	346.58	5.88	-48.41
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)CC1	REAL250004879430	0	33	-1.0	-55.87	282.61	2.63	-53.24
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCO[C@H]2C2CC2)CC1	REAL250004879431	0	37	-1.0	-50.86	310.42	3.27	-47.59
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(CC(C)C)C=C2)CC1	REAL250004879432	0	38	-1.0	-62.61	329.74	3.95	-58.66
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC(C)(C)CO2)CC1	REAL250004879433	0	39	-1.0	-56.39	322.15	3.39	-53.00
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC(=O)N2C)CC1	REAL250004879434	0	36	-1.0	-52.71	300.75	2.03	-50.68
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCC3(CCC3)O2)CC1	REAL250004879435	0	40	-1.0	-59.27	329.83	4.53	-54.74
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(=C)CC2)CC1	REAL250004879436	0	36	-1.0	-51.89	300.19	4.49	-47.40
C=CC1(S(=O)(=O)[N-]C(=O)C2CCOC3(CCC3)C2)CC1	REAL250004879437	0	40	-1.0	-52.59	323.49	3.50	-49.09
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC=CCCC2)CC1	REAL250004879438	0	39	-1.0	-51.85	306.28	4.88	-46.97
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCC3=NN2C)CC1	REAL250004879439	0	36	-1.0	-55.40	307.68	3.94	-51.46
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CC2)CC1	REAL250004879440	0	33	-1.0	-53.30	290.27	3.60	-49.70
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=NC=C2C)CC1	REAL250004879441	0	31	-1.0	-47.02	281.10	2.68	-44.34
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2CCCO2)CC1	REAL250004879442	0	36	-1.0	-57.67	297.47	3.23	-54.44
C=CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=CC=N2)CC1	REAL250004879443	0	35	-1.0	-55.31	312.91	3.08	-52.23
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)CC1	REAL250004879444	0	36	-1.0	-53.32	295.86	4.74	-48.58
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)CC1	REAL250004879445	0	33	-1.0	-52.77	280.35	4.44	-48.33
C=CC1(S(=O)(=O)[N-]C(=O)C2(OC)CCSC2)CC1	REAL250004879446	0	34	-1.0	-50.75	296.28	1.89	-48.86
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3CCCCC3)CC2)CC1	REAL250004879447	0	42	-1.0	-53.50	333.03	6.09	-47.41
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C(=O)OC)CC1	REAL250004879448	0	32	-1.0	-62.00	289.13	3.09	-58.91
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C(=C)C)CC1	REAL250004879449	0	37	-1.0	-51.38	302.01	2.66	-48.72
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(N)=O)C2)CC1	REAL250004879450	0	36	-1.0	-63.69	306.09	0.04	-63.65
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)CC1	REAL250004879451	0	36	-1.0	-52.81	297.49	4.39	-48.42
C#CCSCC(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004879452	0	28	-1.0	-53.19	275.96	3.36	-49.83
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C(C)=O)=C2)CC1	REAL250004879453	0	33	-1.0	-59.38	299.71	2.52	-56.86
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)CC1	REAL250004879454	0	27	-1.0	-62.28	254.78	1.21	-61.07
C=CC1(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)CC1	REAL250004879455	0	32	-1.0	-54.39	282.12	3.22	-51.17
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2OC)CC1	REAL250004879456	0	33	-1.0	-63.19	299.66	-0.02	-63.21
C=CC1(S(=O)(=O)[N-]C(=O)C2C(C)C2OCC)CC1	REAL250004879457	0	36	-1.0	-57.75	305.09	3.06	-54.69
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)N2C)CC1	REAL250004879458	0	33	-1.0	-52.85	294.93	2.54	-50.31
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CON=C2)CC1	REAL250004879459	0	28	-1.0	-50.06	260.65	1.90	-48.16
C=CC1(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)CC1	REAL250004879460	0	30	-1.0	-48.02	276.59	1.65	-46.37
C=CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)CC1	REAL250004879461	0	33	-1.0	-55.35	281.53	4.08	-51.27
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)C=N2)CC1	REAL250004879462	0	33	-1.0	-62.48	300.14	4.46	-58.02
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)CC1	REAL250004879463	0	36	-1.0	-51.96	297.61	4.65	-47.31
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCCC2(F)F)CC1	REAL250004879464	0	35	-1.0	-58.90	298.34	4.15	-54.75
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCC(C3CC3)O2)CC1	REAL250004879465	0	40	-1.0	-58.11	334.52	4.64	-53.47
C=CC1(S(=O)(=O)[N-]C(=O)C2CC[C@@H]3C[C@@H]3CC2)CC1	REAL250004879466	0	39	-1.0	-52.27	310.98	5.30	-46.97
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C#N)=CC=C2C)CC1	REAL250004879467	0	33	-1.0	-50.65	300.09	4.91	-45.74
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)CC1	REAL250004879468	0	33	-1.0	-52.06	281.10	3.80	-48.26
C=CC1(S(=O)(=O)[N-]C(=O)C2(CCCC)CC2)CC1	REAL250004879469	0	38	-1.0	-54.95	321.55	5.03	-49.92
C=CC1(S(=O)(=O)[N-]C(=O)CC2=NOC(C)=C2)CC1	REAL250004879470	0	31	-1.0	-59.28	281.85	2.68	-56.60
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C)CC1	REAL250004879471	0	43	-1.0	-54.58	322.82	4.59	-49.99
C=CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC32CCC2)CC1	REAL250004879472	0	38	-1.0	-51.35	316.58	3.58	-47.77
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=NO2)CC1	REAL250004879473	0	31	-1.0	-52.49	282.60	2.68	-49.81
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004879474	0	35	-1.0	-49.63	297.20	4.07	-45.56
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=NN2C)CC1	REAL250004879475	0	36	-1.0	-52.30	317.11	3.51	-48.79
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CN3C=N2)CC1	REAL250004879476	0	32	-1.0	-61.78	291.18	5.25	-56.53
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C=C)CCCCC2)CC1	REAL250004879477	0	42	-1.0	-49.99	322.07	5.18	-44.81
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(=O)OCC)CC1	REAL250004879478	0	35	-1.0	-50.97	313.68	3.91	-47.06
C=CC1(S(=O)(=O)[N-]C(=O)CC2=NN(C(C)C)C=C2)CC1	REAL250004879479	0	38	-1.0	-61.38	327.92	3.64	-57.74
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CCC3)N=C2)CC1	REAL250004879480	0	36	-1.0	-54.48	313.00	3.59	-50.89
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NC=CC=C3O2)CC1	REAL250004879481	0	31	-1.0	-57.11	287.62	2.39	-54.72
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CCC2)CC1	REAL250004879482	0	36	-1.0	-53.06	307.20	4.20	-48.86
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=C(C)N=CS2)CC1	REAL250004879483	0	32	-1.0	-53.79	300.39	2.79	-51.00
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2OCC3)CC1	REAL250004879484	0	34	-1.0	-64.96	298.22	4.60	-60.36
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=NOC(C)=C2)CC1	REAL250004879485	0	34	-1.0	-53.33	303.97	3.41	-49.92
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+]2C(C)C)CC1	REAL250004879486	0	41	0.0	-40.43	309.99	3.96	-36.47
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+]2C(C)C)CC1	REAL250004879486	1	41	0.0	-40.10	309.30	3.95	-36.15
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCN2C(C)C)CC1	REAL250004879486	1	40	-1.0	-50.06	312.57	1.88	-48.18
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC(F)=C2)CC1	REAL250004879487	0	32	-1.0	-50.36	296.90	3.30	-47.06
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCO[C@H]2CC)CC1	REAL250004879488	0	36	-1.0	-49.52	302.86	2.38	-47.14
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC=C2C)CC1	REAL250004879489	0	38	-1.0	-53.64	319.85	5.54	-48.10
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(OC)=NC=N2)CC1	REAL250004879490	0	31	-1.0	-52.38	286.45	0.26	-52.12
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(OC)=N2)CC1	REAL250004879491	0	31	-1.0	-54.27	286.29	-1.51	-55.78
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSCC(=O)N2)CC1	REAL250004879492	0	31	-1.0	-47.39	285.48	0.16	-47.23
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F)CC1	REAL250004879493	0	34	-1.0	-47.16	288.82	3.47	-43.69
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)N2C)CC1	REAL250004879494	0	33	-1.0	-51.73	285.21	1.49	-50.24
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)CC1	REAL250004879495	0	26	-1.0	-49.04	252.14	1.92	-47.12
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2F)CC1	REAL250004879496	0	35	-1.0	-54.85	293.04	4.11	-50.74
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)C(C)(C)C2(C)C)CC1	REAL250004879497	0	41	-1.0	-54.57	319.84	4.59	-49.98
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC=C(C)C=C2C)CC1	REAL250004879498	0	34	-1.0	-57.75	296.62	3.26	-54.49
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)CC1	REAL250004879499	0	33	-1.0	-51.98	280.82	3.80	-48.18
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(C)C)COC2)CC1	REAL250004879500	0	36	-1.0	-50.53	295.82	1.94	-48.59
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3C=COC3=CC=N2)CC1	REAL250004879501	0	31	-1.0	-60.89	284.35	2.31	-58.58
C=CC1(S(=O)(=O)[N-]C(=O)C23CCOC2CCCC3)CC1	REAL250004879502	0	40	-1.0	-53.73	311.55	3.46	-50.27
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)C=N2)CC1	REAL250004879503	0	34	-1.0	-59.79	297.87	3.20	-56.59
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN3CCCCC3=N2)CC1	REAL250004879504	0	36	-1.0	-63.86	308.89	3.90	-59.96
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=NN2C)CC1	REAL250004879505	0	36	-1.0	-52.34	310.78	4.04	-48.30
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCCOCC2)CC1	REAL250004879506	0	39	-1.0	-50.51	308.57	2.77	-47.74
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2(C=C)CC2)C=N1	REAL250004879507	0	33	-1.0	-54.10	302.02	3.02	-51.08
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC(C)(CC2)OC3)CC1	REAL250004879508	0	40	-1.0	-52.15	320.34	3.20	-48.95
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)CC2)CC1	REAL250004879509	0	41	-1.0	-53.31	322.04	4.95	-48.36
C=CC1(S(=O)(=O)[N-]C(=O)C2(CC(C)C)COC2)CC1	REAL250004879510	0	39	-1.0	-53.08	315.90	2.63	-50.45
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)CC1	REAL250004879511	0	31	-1.0	-64.01	281.70	1.04	-62.97
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC(C)=NO2)CC1	REAL250004879512	0	34	-1.0	-49.25	304.00	3.46	-45.79
C=CC1(S(=O)(=O)[N-]C(=O)CC2C(C)(C)C2(C)C)CC1	REAL250004879513	0	41	-1.0	-53.49	328.67	5.13	-48.36
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC(C)(C)C3)CC1	REAL250004879514	0	42	-1.0	-53.79	334.02	5.56	-48.23
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H](C)CC(C)(C)C2)CC1	REAL250004879515	0	44	-1.0	-53.61	342.64	5.51	-48.10
C=CC1(S(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C)CC1	REAL250004879516	0	43	-1.0	-51.27	335.44	5.89	-45.38
C=CC1(S(=O)(=O)[N-]C(=O)C2C3CCC(C3)C2(C)C)CC1	REAL250004879517	0	42	-1.0	-54.00	318.55	5.08	-48.92
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)CC1	REAL250004879518	0	30	-1.0	-50.85	274.11	1.45	-49.40
C=CC1(S(=O)(=O)[N-]C(=O)CCC(=O)NC)CC1	REAL250004879519	0	32	-1.0	-51.81	285.27	-0.18	-51.99
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C(=C)F)CCC2)CC1	REAL250004879520	0	36	-1.0	-49.07	301.81	4.31	-44.76
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2F)CC1	REAL250004879521	0	30	-1.0	-53.29	288.63	4.35	-48.94
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C(N)=O)=C2)CC1	REAL250004879522	0	32	-1.0	-58.60	295.40	-1.03	-59.63
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(N)=O)=CC=N2)CC1	REAL250004879523	0	32	-1.0	-67.78	294.05	-1.22	-69.00
C=CC1(S(=O)(=O)[N-]C(=O)COC2(C)CCCC2)CC1	REAL250004879524	0	39	-1.0	-55.65	319.26	4.18	-51.47
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CC(F)(F)C2)CC1	REAL250004879525	0	35	-1.0	-49.39	308.59	4.52	-44.87
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(F)=N2)CC1	REAL250004879526	0	31	-1.0	-55.93	285.90	2.58	-53.35
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)CC1	REAL250004879527	0	34	-1.0	-53.00	287.69	2.35	-50.65
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)CC1	REAL250004879528	0	38	-1.0	-51.40	318.82	4.97	-46.43
C=CC1(S(=O)(=O)[N-]C(=O)C2CCOC(C)(C)C2)CC1	REAL250004879529	0	39	-1.0	-52.78	313.62	2.78	-50.00
C=CC1(S(=O)(=O)[N-]C(=O)CCCCC(F)(F)F)CC1	REAL250004879530	0	34	-1.0	-49.05	308.28	4.22	-44.83
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H](OC(F)F)C2)CC1	REAL250004879531	0	33	-1.0	-53.22	297.93	2.12	-51.10
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C(C)(C)C)CC1	REAL250004879532	0	38	-1.0	-47.93	314.98	3.07	-44.86
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C2CC2)CC1	REAL250004879533	0	39	-1.0	-54.25	317.36	5.42	-48.83
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC2OC)CC1	REAL250004879534	0	36	-1.0	-57.48	300.95	2.67	-54.81
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)CC1	REAL250004879535	0	36	-1.0	-52.51	290.17	4.48	-48.03
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H](C(=O)OC)C2)CC1	REAL250004879536	0	35	-1.0	-57.74	307.18	3.45	-54.29
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSC(CC)=N2)CC1	REAL250004879537	0	31	-1.0	-58.18	292.43	2.20	-55.98
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC3CC3CC2)CC1	REAL250004879538	0	39	-1.0	-52.58	302.04	5.02	-47.56
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCC=CCC2)CC1	REAL250004879539	0	39	-1.0	-50.94	311.63	5.15	-45.79
C=CC1(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)CC1	REAL250004879540	0	34	-1.0	-53.95	286.21	2.43	-51.52
C=CC1(S(=O)(=O)[N-]C(=O)C2=CCCC(C)(C)C2)CC1	REAL250004879541	0	39	-1.0	-55.63	315.00	5.06	-50.57
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN=C2)CC1	REAL250004879542	0	32	-1.0	-53.95	290.48	3.24	-50.71
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)O2)CC1	REAL250004879543	0	33	-1.0	-56.51	299.12	4.23	-52.28
C=CC1(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)CC1	REAL250004879544	0	35	-1.0	-51.44	295.12	4.20	-47.24
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3SCCN23)CC1	REAL250004879545	0	31	-1.0	-56.35	289.98	3.01	-53.34
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)CC1	REAL250004879546	0	37	-1.0	-56.15	300.99	5.13	-51.02
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CC3CC2C)CC1	REAL250004879547	0	39	-1.0	-53.44	313.80	5.09	-48.35
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2CCC)CC1	REAL250004879548	0	38	-1.0	-54.75	318.77	5.97	-48.78
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C=CC2=O)CC1	REAL250004879549	0	32	-1.0	-70.91	288.15	3.41	-67.50
C=CC1(S(=O)(=O)[N-]C(=O)CC2=NOC(C3CC3)=C2)CC1	REAL250004879550	0	35	-1.0	-58.93	313.48	4.27	-54.66
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)CC1	REAL250004879551	0	33	-1.0	-54.93	295.60	5.00	-49.93
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC(F)=C2)CC1	REAL250004879552	0	33	-1.0	-53.25	302.01	5.07	-48.18
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)CC1	REAL250004879553	0	39	-1.0	-52.86	306.29	5.05	-47.81
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CON=C2C)CC1	REAL250004879554	0	31	-1.0	-50.83	282.49	2.48	-48.35
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN3CCOCC3=C2)CC1	REAL250004879555	0	35	-1.0	-60.57	305.19	2.67	-57.90
C=CC1(S(=O)(=O)[N-]C(=O)CC2(OC)CC2)CC1	REAL250004879556	0	33	-1.0	-52.96	285.79	1.78	-51.18
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCC3CC3C2)CC1	REAL250004879557	0	39	-1.0	-52.07	313.22	5.34	-46.73
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NS2)CC1	REAL250004879558	0	28	-1.0	-49.85	271.03	2.05	-47.80
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CC=CN3C=N2)CC1	REAL250004879559	0	32	-1.0	-69.81	289.82	5.02	-64.79
C=CC1(S(=O)(=O)[N-]C(=O)CCOCCOCC)CC1	REAL250004879560	0	39	-1.0	-51.04	336.66	1.77	-49.27
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCCO2)CC1	REAL250004879561	0	37	-1.0	-57.47	314.24	3.26	-54.21
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCNC(=O)C2)CC1	REAL250004879562	0	36	-1.0	-56.75	300.77	0.35	-56.40
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=CS2)CC1	REAL250004879563	0	32	-1.0	-51.46	297.54	4.27	-47.19
C=CC1(S(=O)(=O)[N-]C(=O)C2CC=CCO2)CC1	REAL250004879564	0	31	-1.0	-55.15	271.74	2.63	-52.52
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)CC1	REAL250004879565	0	32	-1.0	-53.83	280.19	3.65	-50.18
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3(F)F)C2)CC1	REAL250004879566	0	33	-1.0	-53.32	298.31	4.37	-48.95
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C2CC2)CC1	REAL250004879567	0	36	-1.0	-56.93	307.10	5.91	-51.02
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=NC=CS2)CC1	REAL250004879568	0	29	-1.0	-52.87	283.26	2.36	-50.51
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)C(C)=C2)CC1	REAL250004879569	0	36	-1.0	-55.88	312.75	3.96	-51.92
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(OC)SC=C2)CC1	REAL250004879570	0	30	-1.0	-61.68	284.36	3.14	-58.54
C=CC1(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CCC3)CC1	REAL250004879571	0	33	-1.0	-51.74	294.42	4.34	-47.40
C=CC1(S(=O)(=O)[N-]C(=O)CCCC(=C)C)CC1	REAL250004879572	0	35	-1.0	-51.12	303.10	4.27	-46.85
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C=C)CC2)CCCCO1	REAL250004879573	0	38	-1.0	-52.62	320.27	3.40	-49.22
C=CC1(S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C)CC1	REAL250004879574	0	35	-1.0	-51.87	303.04	1.78	-50.09
C=CC1(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])CC1	REAL250004879575	0	30	-1.0	-52.83	276.25	2.68	-50.15
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](C)CC2CCCCC2)CC1	REAL250004879576	0	44	-1.0	-52.04	344.70	5.98	-46.06
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCC)N=C2C)CC1	REAL250004879577	0	38	-1.0	-55.52	328.84	3.80	-51.72
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(CCC)N=C2)CC1	REAL250004879578	0	38	-1.0	-54.19	327.38	3.71	-50.48
C=CC1(S(=O)(=O)[N-]C(=O)COCC(F)(F)F)CC1	REAL250004879579	0	29	-1.0	-53.50	279.80	2.18	-51.32
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCCO2)CC1	REAL250004879580	0	39	-1.0	-54.28	314.67	3.78	-50.50
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)C(C)C)CC1	REAL250004879581	0	37	-1.0	-49.67	296.09	4.62	-45.05
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2COC3)CC1	REAL250004879582	0	31	-1.0	-55.73	282.11	1.25	-54.48
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004879583	0	36	-1.0	-55.30	310.86	5.79	-49.51
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3(C)C)CC1	REAL250004879584	0	42	-1.0	-54.69	320.48	5.01	-49.68
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3CCCO3)CCC2)CC1	REAL250004879585	0	40	-1.0	-57.25	322.77	4.61	-52.64
C=CC1(S(=O)(=O)[N-]C(=O)CN2C=C(C#N)C=N2)CC1	REAL250004879586	0	30	-1.0	-53.30	287.17	2.38	-50.92
C=CC1(S(=O)(=O)[N-]C(=O)C=C(C)C(C)C)CC1	REAL250004879587	0	35	-1.0	-52.95	293.25	4.00	-48.95
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)CC1	REAL250004879588	0	31	-1.0	-49.52	282.05	2.69	-46.83
C=CC1(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)CC1	REAL250004879589	0	34	-1.0	-54.50	274.29	2.43	-52.07
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=NC=C2)CC1	REAL250004879590	0	35	-1.0	-53.07	308.64	4.10	-48.97
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)OC(C)=C2)CC1	REAL250004879591	0	35	-1.0	-55.61	307.42	4.17	-51.44
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(CC)=C2)CC1	REAL250004879592	0	35	-1.0	-54.82	307.41	4.18	-50.64
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)(F)CC)CC1	REAL250004879593	0	37	-1.0	-58.78	309.02	4.01	-54.77
C=CC1(S(=O)(=O)[N-]C(=O)C2(F)CCOC2C)CC1	REAL250004879594	0	33	-1.0	-48.87	284.75	1.59	-47.28
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=NN(C)C=C2)CC1	REAL250004879595	0	36	-1.0	-61.47	318.42	3.62	-57.85
C=CC1(S(=O)(=O)[N-]C(=O)CCCC(C)(C)CC)CC1	REAL250004879596	0	43	-1.0	-51.00	338.11	5.25	-45.75
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(CCC)=C2)CC1	REAL250004879597	0	38	-1.0	-54.37	328.91	4.95	-49.42
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)N=CO2)CC1	REAL250004879598	0	31	-1.0	-52.76	279.87	-0.18	-52.94
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CCC3)OC=N2)CC1	REAL250004879599	0	35	-1.0	-58.04	306.24	1.21	-56.83
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)SC=N2)CC1	REAL250004879600	0	28	-1.0	-56.99	266.04	1.48	-55.51
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)CC1	REAL250004879601	0	38	-1.0	-54.38	306.58	4.27	-50.11
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)C=NN2C)CC1	REAL250004879602	0	38	-1.0	-52.30	318.34	3.93	-48.37
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSC3=NC=CN23)CC1	REAL250004879603	0	29	-1.0	-49.11	277.38	3.64	-45.47
C=CC1(S(=O)(=O)[N-]C(=O)C(SC)C(C)C)CC1	REAL250004879604	0	35	-1.0	-49.81	304.60	4.19	-45.62
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C(N)=O)C=N2)CC1	REAL250004879605	0	31	-1.0	-49.52	290.94	-3.02	-52.54
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC(C)=C2)CC1	REAL250004879606	0	34	-1.0	-53.43	301.67	3.35	-50.08
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=C(F)C=C2)CC1	REAL250004879607	0	35	-1.0	-49.79	309.01	5.07	-44.72
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC3=NC=NN32)CC1	REAL250004879608	0	35	-1.0	-55.43	300.81	4.08	-51.35
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)CC1	REAL250004879609	0	35	-1.0	-52.94	287.49	3.68	-49.26
C=CC1(S(=O)(=O)[N-]C(=O)C2(COC)CCCO2)CC1	REAL250004879610	0	37	-1.0	-56.31	313.31	1.17	-55.14
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3(C)C)CC1	REAL250004879611	0	42	-1.0	-54.69	320.48	5.01	-49.68
C=CC1(S(=O)(=O)[N-]C(=O)C2=CNC=C2CC)CC1	REAL250004879612	0	33	-1.0	-61.38	290.41	3.13	-58.25
C#CC1(C(=O)[N-]S(=O)(=O)C2(C=C)CC2)CCCC1	REAL250004879613	0	34	-1.0	-53.83	293.85	4.30	-49.53
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2=NN(C)C=C2)CC1	REAL250004879614	0	38	-1.0	-63.93	324.57	3.50	-60.43
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)CC1	REAL250004879615	0	33	-1.0	-55.58	291.44	3.68	-51.90
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(F)N=C2)CC1	REAL250004879616	0	32	-1.0	-51.39	296.89	3.18	-48.21
C=CC1(S(=O)(=O)[N-]C(=O)C2(N3C=CN=N3)CC2)CC1	REAL250004879617	0	32	-1.0	-48.58	288.16	2.08	-46.50
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)CC3)CC1	REAL250004879618	0	39	-1.0	-54.98	308.28	4.84	-50.14
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NC=NN3C=C2)CC1	REAL250004879619	0	31	-1.0	-51.77	285.32	4.31	-47.46
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)CC1	REAL250004879620	0	37	-1.0	-52.92	295.96	2.52	-50.40
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2Cl)CC1	REAL250004879621	0	32	-1.0	-56.02	297.22	5.04	-50.98
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)CCOC)CC1	REAL250004879622	0	38	-1.0	-52.44	313.87	3.13	-49.31
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)CC1	REAL250004879623	0	32	-1.0	-52.14	285.94	2.01	-50.13
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CCF)CC1	REAL250004879624	0	32	-1.0	-48.09	287.36	2.94	-45.15
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)SC=N2)CC1	REAL250004879625	0	31	-1.0	-57.29	287.53	2.24	-55.05
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3SC=CN23)CC1	REAL250004879626	0	29	-1.0	-56.85	279.84	3.55	-53.30
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)CC1	REAL250004879627	0	31	-1.0	-52.71	270.32	2.15	-50.56
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(CCC)C=C2)CC1	REAL250004879628	0	35	-1.0	-62.12	309.95	3.18	-58.94
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C(C)CC)CC1	REAL250004879629	0	38	-1.0	-51.85	324.00	4.21	-47.64
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F)CC1	REAL250004879630	0	31	-1.0	-45.48	280.30	3.16	-42.32
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN2CC)CC1	REAL250004879631	0	33	-1.0	-57.51	284.82	4.62	-52.89
C=CC1(S(=O)(=O)[N-]C(=O)C2(CC(F)F)CCC2)CC1	REAL250004879632	0	35	-1.0	-55.33	300.14	4.00	-51.33
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)CC1	REAL250004879633	0	33	-1.0	-46.33	290.63	4.22	-42.11
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(CCCC3)O2)CC1	REAL250004879634	0	36	-1.0	-57.49	309.23	4.49	-53.00
C=CC1(S(=O)(=O)[N-]C(=O)CN2CCNC(=O)C2)CC1	REAL250004879635	0	35	-1.0	-58.09	297.84	-2.14	-60.23
C=CC1(S(=O)(=O)[N-]C(=O)C2NC(=O)CC2C)CC1	REAL250004879636	0	33	-1.0	-52.24	277.75	-0.01	-52.25
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)C(CC)C2)CC1	REAL250004879637	0	40	-1.0	-50.67	327.35	4.53	-46.14
C=CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC23CCC3)CC1	REAL250004879638	0	34	-1.0	-48.62	303.29	4.45	-44.17
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCOC3)CC1	REAL250004879639	0	37	-1.0	-52.00	307.61	2.62	-49.38
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCCC3=N2)CC1	REAL250004879640	0	35	-1.0	-60.39	304.66	3.86	-56.53
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2CCCC3)CC1	REAL250004879641	0	36	-1.0	-58.72	307.77	4.45	-54.27
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(CC)(CC)C2)CC1	REAL250004879642	0	41	-1.0	-53.28	326.67	5.08	-48.20
C=CC1(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)CC1	REAL250004879643	0	27	-1.0	-52.36	255.99	0.67	-51.69
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(C)C)CC1	REAL250004879644	0	39	-1.0	-53.86	313.88	5.07	-48.79
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CC=N2)CC1	REAL250004879645	0	35	-1.0	-59.95	308.94	4.03	-55.92
C=CC1(S(=O)(=O)[N-]C(=O)CCC=C(C)C)CC1	REAL250004879646	0	35	-1.0	-51.18	299.05	4.27	-46.91
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2OC)CC1	REAL250004879647	0	32	-1.0	-58.52	285.92	2.51	-56.01
C=CC1(S(=O)(=O)[N-]C(=O)CCCOC(C)=O)CC1	REAL250004879648	0	34	-1.0	-52.64	304.18	3.25	-49.39
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=NC(C)=C(C)O2)CC1	REAL250004879649	0	37	-1.0	-52.84	325.11	1.41	-51.43
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3COC3)N=N2)CC1	REAL250004879650	0	33	-1.0	-53.82	298.75	-0.81	-54.63
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(CCF)C=C2)CC1	REAL250004879651	0	32	-1.0	-59.70	295.04	2.56	-57.14
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=C(F)N=C2)CC1	REAL250004879652	0	34	-1.0	-48.90	308.33	3.46	-45.44
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)CC1	REAL250004879653	0	34	-1.0	-47.52	290.79	2.97	-44.55
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CN=C(C)S2)CC1	REAL250004879654	0	31	-1.0	-51.86	292.38	2.46	-49.40
C=CC1(S(=O)(=O)[N-]C(=O)CC(CC)CCC)CC1	REAL250004879655	0	40	-1.0	-51.18	317.70	4.78	-46.40
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2CSC3)CC1	REAL250004879656	0	31	-1.0	-54.85	292.30	3.42	-51.43
C=CC1(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CC3)CC1	REAL250004879657	0	30	-1.0	-51.94	281.62	3.91	-48.03
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004879658	0	34	-1.0	-46.66	309.92	0.11	-46.55
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(COC)C=CO2)CC1	REAL250004879659	0	33	-1.0	-54.29	297.96	1.61	-52.68
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3C=CCC(C3)C2)CC1	REAL250004879660	0	40	-1.0	-45.92	284.06	5.11	-40.81
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(OC)=C2)CC1	REAL250004879661	0	32	-1.0	-53.48	287.83	1.38	-52.10
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)CC1	REAL250004879662	0	31	-1.0	-51.07	277.07	-1.15	-52.22
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=NC(C)=CN2)CC1	REAL250004879663	0	35	-1.0	-53.58	308.38	2.57	-51.01
C=CC1(S(=O)(=O)[N-]C(=O)COC2CCCOC2)CC1	REAL250004879664	0	37	-1.0	-53.43	313.24	2.00	-51.43
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C(C)(C)C)C2)CC1	REAL250004879665	0	44	-1.0	-53.59	339.32	5.27	-48.32
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=NN(C)C(C)=C2)CC1	REAL250004879666	0	38	-1.0	-56.49	329.38	3.45	-53.04
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(F)=C2)CC1	REAL250004879667	0	29	-1.0	-54.13	273.62	1.51	-52.62
C=CC1(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(F)F)CC1	REAL250004879668	0	32	-1.0	-49.89	282.72	3.53	-46.36
C=CC1(S(=O)(=O)[N-]C(=O)[C@]23CCC[C@H]2CC(=O)C3)CC1	REAL250004879669	0	38	-1.0	-48.87	313.27	4.05	-44.82
C=CC1(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)CC1	REAL250004879670	0	32	-1.0	-50.61	285.53	3.88	-46.73
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC=C(Cl)C=N2)CC1	REAL250004879671	0	27	-1.0	-54.88	271.55	1.69	-53.19
C=CC1(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)CC1	REAL250004879672	0	28	-1.0	-50.22	258.09	-1.90	-52.12
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)CC1	REAL250004879673	0	28	-1.0	-50.17	258.09	-1.89	-52.06
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)N(CC)N=C2)CC1	REAL250004879674	0	38	-1.0	-55.60	327.37	3.65	-51.95
C=CC1(S(=O)(=O)[N-]C(=O)CC(CC)C2CC2)CC1	REAL250004879675	0	38	-1.0	-51.23	313.43	4.96	-46.27
C=CC1(S(=O)(=O)[N-]C(=O)C(C)=CC2CC2)CC1	REAL250004879676	0	33	-1.0	-55.04	287.01	4.41	-50.63
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(=O)N3)C2)CC1	REAL250004879677	0	34	-1.0	-57.14	295.09	-0.33	-57.47
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC3=NN=NN3C2)CC1	REAL250004879678	0	34	-1.0	-45.05	295.73	1.52	-43.53
C=CC1(S(=O)(=O)[N-]C(=O)CCOC2CC2)CC1	REAL250004879679	0	33	-1.0	-49.14	291.55	2.32	-46.82
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2COC)CC1	REAL250004879680	0	33	-1.0	-54.17	292.01	0.50	-53.67
C=CC1(S(=O)(=O)[N-]C(=O)CN2N=NN=C2C2CC2)CC1	REAL250004879681	0	34	-1.0	-53.22	307.44	2.40	-50.82
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=N2)CC1	REAL250004879682	0	31	-1.0	-53.29	287.96	3.30	-49.99
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)CC1	REAL250004879683	0	31	-1.0	-49.37	283.73	-0.32	-49.69
C=CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C2CCC2)CC1	REAL250004879684	0	35	-1.0	-51.47	307.34	3.88	-47.59
C=CC1(S(=O)(=O)[N-]C(=O)C(F)CC2CCCC2)CC1	REAL250004879685	0	38	-1.0	-51.00	315.60	4.86	-46.14
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCCO3)CC1	REAL250004879686	0	37	-1.0	-56.10	308.29	2.83	-53.27
C=CC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3CC(OC)[C@H]3C2)CC1	REAL250004879687	0	40	-1.0	-52.17	326.26	3.45	-48.72
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC3=CC=CC=C32)CC1	REAL250004879688	0	36	-1.0	-53.43	308.08	5.56	-47.87
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)CC2)CC1	REAL250004879689	0	42	-1.0	-52.84	331.67	5.69	-47.15
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)CC1	REAL250004879690	0	32	-1.0	-49.35	275.38	3.37	-45.98
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)CC1	REAL250004879691	0	38	-1.0	-53.69	308.33	4.51	-49.18
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)OC=C2C)CC1	REAL250004879692	0	35	-1.0	-57.16	308.12	3.92	-53.24
C=CC1(S(=O)(=O)[N-]C(=O)C23CCCC2CCC3)CC1	REAL250004879693	0	39	-1.0	-55.00	309.76	4.91	-50.09
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC(OC)=C2)CC1	REAL250004879694	0	35	-1.0	-52.13	312.26	1.23	-50.90
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)CCOC)CC1	REAL250004879695	0	41	-1.0	-48.39	326.77	2.85	-45.54
C=CC1(S(=O)(=O)[N-]C(=O)C(C)SCC)CC1	REAL250004879696	0	32	-1.0	-53.67	288.66	3.39	-50.28
C=CC1(S(=O)(=O)[N-]C(=O)CC2COCCO2)CC1	REAL250004879697	0	34	-1.0	-55.29	290.66	1.40	-53.89
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F)CC1	REAL250004879698	0	37	-1.0	-47.96	302.60	3.87	-44.09
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C)(CC)C2)CC1	REAL250004879699	0	38	-1.0	-52.91	309.85	4.52	-48.39
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)CC1	REAL250004879700	0	31	-1.0	-48.42	275.13	3.07	-45.35
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC=C2C)CC1	REAL250004879701	0	34	-1.0	-51.42	296.24	3.35	-48.07
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC3=CC=NN32)CC1	REAL250004879702	0	36	-1.0	-56.02	304.07	3.44	-52.58
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCC3=C2)CC1	REAL250004879703	0	35	-1.0	-54.97	303.81	3.99	-50.98
C=CC1(S(=O)(=O)[N-]C(=O)CC2OCCC2(C)C)CC1	REAL250004879704	0	39	-1.0	-57.59	315.85	3.41	-54.18
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=NN=C(C)N2C)CC1	REAL250004879705	0	37	-1.0	-55.47	322.47	4.13	-51.34
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(CC)N=C2C)CC1	REAL250004879706	0	36	-1.0	-47.79	312.98	3.07	-44.72
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@@H]3CCCC[C@@H]32)CC1	REAL250004879707	0	40	-1.0	-52.37	315.61	3.19	-49.18
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC(C)=N2)CC1	REAL250004879708	0	33	-1.0	-54.17	297.65	2.37	-51.80
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3CCCCO3)CC2)CC1	REAL250004879709	0	40	-1.0	-58.02	325.30	3.84	-54.18
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)SN=C2)CC1	REAL250004879710	0	28	-1.0	-48.01	266.44	2.28	-45.73
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC=N2)CC1	REAL250004879711	0	31	-1.0	-54.80	287.82	1.65	-53.15
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(F)C(F)=C2)CC1	REAL250004879712	0	28	-1.0	-43.12	270.98	2.11	-41.01
C=CC1(S(=O)(=O)[N-]C(=O)C(OC)C(=O)OC)CC1	REAL250004879713	0	32	-1.0	-53.45	293.11	2.04	-51.41
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]2(C)C[C@H]2C(=O)OC)CC1	REAL250004879714	0	35	-1.0	-57.15	310.58	4.08	-53.07
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC3=CC=CC=C32)CC1	REAL250004879715	0	36	-1.0	-53.33	308.06	5.54	-47.79
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(CC#N)C=C2)CC1	REAL250004879716	0	30	-1.0	-68.72	287.86	2.16	-66.56
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCOC3=C2)CC1	REAL250004879717	0	34	-1.0	-59.56	299.12	3.75	-55.81
C=CC1(S(=O)(=O)[N-]C(=O)CC2C[C@@H]3COC[C@H]23)CC1	REAL250004879718	0	37	-1.0	-51.41	302.99	2.71	-48.70
C=CC1(S(=O)(=O)[N-]C(=O)CN2N=NC(C3CC3)=N2)CC1	REAL250004879719	0	34	-1.0	-54.36	309.41	2.05	-52.31
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(CC)C=N2)CC1	REAL250004879720	0	31	-1.0	-65.58	283.45	3.04	-62.54
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC#N)CC1	REAL250004879721	0	30	-1.0	-50.93	280.12	2.53	-48.40
C=CC1(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)CC1	REAL250004879722	0	34	-1.0	-50.08	290.59	3.57	-46.51
C=CC1(S(=O)(=O)[N-]C(=O)CCC(=C)Cl)CC1	REAL250004879723	0	29	-1.0	-48.86	276.99	3.37	-45.49
C=CC1(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)CC1	REAL250004879724	0	38	-1.0	-52.33	312.30	4.85	-47.48
C=CC1(S(=O)(=O)[N-]C(=O)CCCC2CCC2)CC1	REAL250004879725	0	38	-1.0	-51.24	316.92	5.13	-46.11
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)CC1	REAL250004879726	0	38	0.0	-54.94	306.79	3.84	-51.10
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)CC1	REAL250004879726	1	38	0.0	-42.44	300.54	4.00	-38.44
C=CC1(S(=O)(=O)[N-]C(=O)C(C)CN2C=CN=C2)CC1	REAL250004879727	0	35	-1.0	-47.05	304.37	4.56	-42.49
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3OC=CC3=C2)CC1	REAL250004879728	0	31	-1.0	-53.67	285.60	1.18	-52.49
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004879729	0	38	-1.0	-48.92	308.03	4.39	-44.53
C=CC1(S(=O)(=O)[N-]C(=O)CC(CC)OC)CC1	REAL250004879730	0	35	-1.0	-53.14	293.83	2.92	-50.22
C=CC1(S(=O)(=O)[N-]C(=O)CC(CC)C2CCC2)CC1	REAL250004879731	0	41	-1.0	-51.72	325.55	5.34	-46.38
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN=C2C)CC1	REAL250004879732	0	35	-1.0	-53.86	308.31	3.74	-50.12
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=C2C)CC1	REAL250004879733	0	35	-1.0	-52.62	308.46	3.79	-48.83
C=CC1(S(=O)(=O)[N-]C(=O)C(C)=CC2=CC=CS2)CC1	REAL250004879734	0	33	-1.0	-54.21	298.60	4.73	-49.48
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC(C3)C2)CC1	REAL250004879735	0	39	-1.0	-46.42	287.31	4.84	-41.58
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)CC1	REAL250004879736	0	34	-1.0	-46.09	291.93	2.87	-43.22
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)CC1	REAL250004879737	0	35	-1.0	-53.66	298.03	4.29	-49.37
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CCC)N=CO2)CC1	REAL250004879738	0	34	-1.0	-53.12	301.37	0.60	-52.52
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2C)CC1	REAL250004879739	0	34	-1.0	-58.33	296.77	3.22	-55.11
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H](N3C=CN=N3)C2)CC1	REAL250004879740	0	35	-1.0	-56.07	304.77	2.21	-53.86
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C=C)CCOCC2)CC1	REAL250004879741	0	40	-1.0	-48.38	313.77	2.84	-45.54
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CNC3=CN=C2)CC1	REAL250004879742	0	32	-1.0	-62.48	287.07	2.10	-60.38
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)(C)CC2)CC1	REAL250004879743	0	44	-1.0	-53.90	335.17	5.26	-48.64
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)CC1	REAL250004879744	0	34	-1.0	-50.92	291.78	1.95	-48.97
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(CO2)CCC3)CC1	REAL250004879745	0	37	-1.0	-55.62	297.93	2.61	-53.01
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)CC1	REAL250004879746	0	31	-1.0	-55.01	269.81	1.44	-53.57
C=CC1(S(=O)(=O)[N-]C(=O)C2(CC(C)=O)CCCC2)CC1	REAL250004879747	0	40	-1.0	-65.28	327.11	4.82	-60.46
C=CC1(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CCCO2)CC1	REAL250004879748	0	40	-1.0	-49.18	322.15	4.05	-45.13
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCCC(C#N)C2)CC1	REAL250004879749	0	39	-1.0	-49.95	325.65	5.03	-44.92
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=NC=C(F)C=N2)CC1	REAL250004879750	0	33	-1.0	-51.18	303.48	2.56	-48.62
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)CC1	REAL250004879751	0	33	-1.0	-51.93	279.67	3.94	-47.99
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)CC1	REAL250004879752	0	31	-1.0	-51.42	276.33	2.64	-48.78
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=CN=NN32)CC1	REAL250004879753	0	31	-1.0	-59.88	283.37	2.56	-57.32
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C=C)CC2)CCCC1	REAL250004879754	0	37	-1.0	-53.44	312.02	5.37	-48.07
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCCO2)CC1	REAL250004879755	0	33	-1.0	-49.86	291.96	1.90	-47.96
C=CC1(S(=O)(=O)[N-]C(=O)C2(N3C=NC=N3)CC2)CC1	REAL250004879756	0	32	-1.0	-46.50	280.70	4.42	-42.08
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=NC=CC=C2C)CC1	REAL250004879757	0	35	-1.0	-57.39	310.61	4.03	-53.36
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2CC)CC1	REAL250004879758	0	32	-1.0	-54.43	291.85	4.14	-50.29
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)CC1	REAL250004879759	0	38	-1.0	-53.84	313.61	4.73	-49.11
C=CC1(S(=O)(=O)[N-]C(=O)C2=NNC(=O)C(C)=C2)CC1	REAL250004879760	0	31	-1.0	-47.18	283.80	-0.06	-47.24
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CC=CN3N=N2)CC1	REAL250004879761	0	31	-1.0	-64.67	285.23	2.12	-62.55
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCC(C)C(C)C2)CC1	REAL250004879762	0	44	-1.0	-51.67	343.54	5.83	-45.84
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)CC1	REAL250004879763	0	30	-1.0	-49.76	275.30	2.50	-47.26
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)CC1	REAL250004879764	0	32	-1.0	-43.89	283.14	2.90	-40.99
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)CC1	REAL250004879765	0	33	-1.0	-54.93	295.60	5.00	-49.93
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)OC)CC2C)CC1	REAL250004879766	0	35	-1.0	-51.41	302.54	3.77	-47.64
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSC3=CN=CN32)CC1	REAL250004879767	0	29	-1.0	-47.61	277.41	4.17	-43.44
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)N=C2C)CC1	REAL250004879768	0	32	-1.0	-46.11	295.47	3.01	-43.10
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C(C)(C)C)O2)CC1	REAL250004879769	0	37	-1.0	-55.10	324.14	1.56	-53.54
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CC=C3C2)CC1	REAL250004879770	0	34	-1.0	-55.72	302.58	5.57	-50.15
C=CC1(S(=O)(=O)[N-]C(=O)C2(COC)CC=CCC2)CC1	REAL250004879771	0	40	-1.0	-55.75	328.68	3.41	-52.34
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)CC1	REAL250004879772	0	34	-1.0	-55.05	291.65	1.96	-53.09
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCCO2)CC1	REAL250004879773	0	37	-1.0	-53.79	308.77	3.54	-50.25
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)CC1	REAL250004879774	0	32	-1.0	-49.00	279.82	3.48	-45.52
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CN(C)C2=O)CC1	REAL250004879775	0	31	-1.0	-66.55	281.45	2.74	-63.81
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004879776	0	44	-1.0	-50.78	346.61	6.32	-44.46
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004879777	0	41	-1.0	-51.13	332.25	5.85	-45.28
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)CC1	REAL250004879778	0	33	-1.0	-56.56	283.00	2.77	-53.79
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3N=CC=CN23)CC1	REAL250004879779	0	31	-1.0	-59.63	282.89	5.05	-54.58
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3C)CC1	REAL250004879780	0	37	-1.0	-50.98	309.71	2.54	-48.44
C=CC1(S(=O)(=O)[N-]C(=O)C23COC(C=CC2)C3)CC1	REAL250004879781	0	35	-1.0	-51.16	292.58	2.35	-48.81
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CCC3)ON=C2)CC1	REAL250004879782	0	35	-1.0	-49.69	306.77	4.16	-45.53
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C=C)CC2)=C1	REAL250004879783	0	31	-1.0	-58.14	290.55	5.09	-53.05
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](C)C2=CC=C(F)C=C2)CC1	REAL250004879784	0	35	-1.0	-49.64	308.98	5.06	-44.58
C=CC1(S(=O)(=O)[N-]C(=O)C23COC(C2)CCC3)CC1	REAL250004879785	0	37	-1.0	-52.02	296.95	2.44	-49.58
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)CC1	REAL250004879786	0	34	-1.0	-55.62	286.01	2.03	-53.59
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC(C)(C2)OC3)CC1	REAL250004879787	0	37	-1.0	-51.91	307.39	2.52	-49.39
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)CC1	REAL250004879788	0	33	-1.0	-51.72	291.52	4.27	-47.45
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN3CC(F)CC3=C2)CC1	REAL250004879789	0	33	-1.0	-60.79	297.45	2.49	-58.30
C=CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)CC1	REAL250004879790	0	33	-1.0	-47.72	291.53	3.65	-44.07
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](C)C2=CC=CC(C)=C2)CC1	REAL250004879792	0	38	-1.0	-53.25	323.99	5.66	-47.59
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(OC)C=C2C)CC1	REAL250004879793	0	35	-1.0	-49.48	306.62	1.26	-48.22
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)CC1	REAL250004879794	0	36	-1.0	-51.90	297.58	4.65	-47.25
C=CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC3C=CC2C3)CC1	REAL250004879795	0	35	-1.0	-48.94	300.90	4.27	-44.67
C=CC1(S(=O)(=O)[N-]C(=O)C=CCOCCOC)CC1	REAL250004879796	0	37	-1.0	-57.31	328.11	1.38	-55.93
C=CC1(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)CC1	REAL250004879797	0	36	-1.0	-52.19	300.22	4.56	-47.63
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C)CC1	REAL250004879798	0	40	-1.0	-51.29	313.87	4.46	-46.83
C=CC1(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CS2)CC1	REAL250004879799	0	32	-1.0	-51.74	295.07	4.18	-47.56
C=CC1(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)CC1	REAL250004879800	0	33	-1.0	-52.54	279.43	4.18	-48.36
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)N2C=NC=N2)CC1	REAL250004879801	0	34	-1.0	-45.59	288.02	4.33	-41.26
C=CC1(S(=O)(=O)[N-]C(=O)CN2N=C(C)C(C)=C2C)CC1	REAL250004879802	0	38	-1.0	-57.24	327.27	3.54	-53.70
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C=C)CC2)CCOC1	REAL250004879803	0	35	-1.0	-52.20	303.21	2.68	-49.52
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)CC1	REAL250004879804	0	34	-1.0	-55.47	295.83	2.38	-53.09
C=CC1(S(=O)(=O)[N-]C(=O)C=CC=CCC)CC1	REAL250004879805	0	33	-1.0	-53.68	295.54	4.32	-49.36
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN3N=CC=C3C=C2)CC1	REAL250004879806	0	32	-1.0	-54.25	290.43	3.69	-50.56
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC3=NN=CN32)CC1	REAL250004879807	0	35	-1.0	-50.05	297.60	4.76	-45.29
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2CC)CC1	REAL250004879808	0	36	-1.0	-51.54	304.35	2.76	-48.78
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC=CC2)CC1	REAL250004879809	0	33	-1.0	-51.94	281.70	4.02	-47.92
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=C2CCC3)CC1	REAL250004879810	0	35	-1.0	-54.18	301.13	3.95	-50.23
C=CC1(S(=O)(=O)[N-]C(=O)C(OC)C2=CC=CN=C2)CC1	REAL250004879811	0	35	-1.0	-56.89	312.67	2.75	-54.14
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC(=O)N2)CC1	REAL250004879812	0	35	-1.0	-51.84	311.71	2.08	-49.76
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C)=C2CC)CC1	REAL250004879813	0	35	-1.0	-55.42	312.89	4.91	-50.51
C=CC1(S(=O)(=O)[N-]C(=O)C2CCOC(=O)CC2)CC1	REAL250004879814	0	35	-1.0	-53.66	296.06	3.22	-50.44
C=CC1(S(=O)(=O)[N-]C(=O)CCCCCF)CC1	REAL250004879815	0	34	-1.0	-51.89	296.74	3.98	-47.91
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(CC)N=N2)CC1	REAL250004879816	0	34	-1.0	-56.51	300.15	1.42	-55.09
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)CC1	REAL250004879817	0	29	-1.0	-50.92	264.77	1.03	-49.89
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)C(C)=C2)CC1	REAL250004879818	0	35	-1.0	-49.77	309.09	3.35	-46.42
C=CC1(S(=O)(=O)[N-]C(=O)CN2N=NN=C2C)CC1	REAL250004879819	0	30	-1.0	-52.84	276.53	0.92	-51.92
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC(C(F)F)C2)CC1	REAL250004879820	0	35	-1.0	-50.82	305.29	4.40	-46.42
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)CC1	REAL250004879821	0	31	-1.0	-52.06	280.04	0.81	-51.25
C=CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)CC1	REAL250004879822	0	30	-1.0	-56.05	271.22	3.59	-52.46
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)CC1	REAL250004879823	0	27	-1.0	-54.79	261.19	1.27	-53.52
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC2CC2)CC1	REAL250004879824	0	36	-1.0	-51.80	303.50	4.45	-47.35
C=CC1(S(=O)(=O)[N-]C(=O)C2CCOCC2(C)C)CC1	REAL250004879825	0	39	-1.0	-49.94	306.48	2.58	-47.36
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=NN=CN32)CC1	REAL250004879826	0	31	-1.0	-50.30	278.34	5.12	-45.18
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)CO2)CC1	REAL250004879827	0	33	-1.0	-54.26	292.03	2.94	-51.32
C=CC1(S(=O)(=O)[N-]C(=O)CN2N=NC(C)=N2)CC1	REAL250004879828	0	30	-1.0	-53.70	277.98	0.54	-53.16
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC(C)(CC2)CO3)CC1	REAL250004879829	0	40	-1.0	-55.99	320.47	3.26	-52.73
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C=COC3=C2)CC1	REAL250004879830	0	32	-1.0	-58.16	290.47	4.25	-53.91
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)NC2=O)CC1	REAL250004879831	0	35	-1.0	-68.44	305.37	2.30	-66.14
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(CC)C(C)=C2)CC1	REAL250004879832	0	35	-1.0	-63.35	308.28	2.92	-60.43
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)CC1	REAL250004879833	0	36	-1.0	-52.07	299.43	4.87	-47.20
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN2CCC)CC1	REAL250004879834	0	36	-1.0	-57.65	304.27	5.28	-52.37
C=CC1(S(=O)(=O)[N-]C(=O)C2=CCCOC2)CC1	REAL250004879835	0	31	-1.0	-53.44	270.38	1.70	-51.74
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN3N=NC=C3C=C2)CC1	REAL250004879836	0	31	-1.0	-52.51	285.13	2.40	-50.11
C=CC1(S(=O)(=O)[N-]C(=O)CCNC2=CN=CN=C2)CC1	REAL250004879837	0	35	-1.0	-49.62	310.58	1.48	-48.14
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)C2)CC1	REAL250004879838	0	39	-1.0	-52.41	322.44	5.42	-46.99
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC3=CC=NN3C2)CC1	REAL250004879839	0	36	-1.0	-50.37	307.14	3.06	-47.31
C=CC1(S(=O)(=O)[N-]C(=O)COC2=CN(C)N=C2)CC1	REAL250004879840	0	33	-1.0	-55.51	299.38	2.06	-53.45
C=CC1(S(=O)(=O)[N-]C(=O)C2(C=C)CCC2)CC1	REAL250004879841	0	33	-1.0	-52.69	282.11	3.74	-48.95
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)CC1	REAL250004879842	0	34	-1.0	-51.55	285.73	1.91	-49.64
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C(C)C)CC1	REAL250004879843	0	41	-1.0	-53.42	323.02	5.03	-48.39
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)CC1	REAL250004879844	0	33	-1.0	-54.73	284.28	4.11	-50.62
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=C2)CC1	REAL250004879845	0	32	-1.0	-52.46	290.64	3.27	-49.19
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)CC23CCC3)CC1	REAL250004879846	0	38	-1.0	-49.23	315.80	4.08	-45.15
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CN=C3C2)CC1	REAL250004879847	0	35	-1.0	-52.61	302.82	3.77	-48.84
C=CC1(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)CC1	REAL250004879848	0	27	-1.0	-52.00	254.28	1.81	-50.19
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2CCOC2)CC1	REAL250004879849	0	36	-1.0	-51.65	298.16	2.11	-49.54
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)CC1	REAL250004879850	0	33	-1.0	-53.49	275.11	3.92	-49.57
C=CC1(S(=O)(=O)[N-]C(=O)C2COC3COCC32)CC1	REAL250004879851	0	35	-1.0	-52.05	287.79	0.21	-51.84
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)CC1	REAL250004879852	0	31	-1.0	-59.17	280.62	2.67	-56.50
C=CC1(S(=O)(=O)[N-]C(=O)CC2OCCC2C)CC1	REAL250004879853	0	36	-1.0	-57.27	296.11	2.90	-54.37
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(C)=C2)CC1	REAL250004879854	0	32	-1.0	-63.21	286.48	2.05	-61.16
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(=C)C3)C2)CC1	REAL250004879855	0	37	-1.0	-52.14	314.77	5.18	-46.96
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC3C2C3(F)F)CC1	REAL250004879856	0	33	-1.0	-50.88	290.91	4.22	-46.66
C=CC1(S(=O)(=O)[N-]C(=O)CC23CCC(CC2)C3)CC1	REAL250004879857	0	39	-1.0	-52.80	309.00	5.01	-47.79
C=CC1(S(=O)(=O)[N-]C(=O)CCCOCCC)CC1	REAL250004879858	0	38	-1.0	-52.40	324.18	3.11	-49.29
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=NN=C3C=N2)CC1	REAL250004879859	0	30	-1.0	-50.28	280.06	3.27	-47.01
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C)CC1	REAL250004879860	0	43	-1.0	-50.86	330.59	4.98	-45.88
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(OC)C3)C2)CC1	REAL250004879861	0	40	-1.0	-51.92	334.70	3.62	-48.30
C=CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](OC)C3)CC1	REAL250004879862	0	34	-1.0	-58.69	298.03	2.49	-56.20
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)OC2)CC1	REAL250004879863	0	39	-1.0	-50.77	313.59	2.81	-47.96
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC2C(F)(F)F)CC1	REAL250004879864	0	32	-1.0	-53.74	285.57	3.92	-49.82
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCCC23CCC3)CC1	REAL250004879865	0	42	-1.0	-53.37	319.82	5.48	-47.89
C=CC1(S(=O)(=O)[N-]C(=O)C23COC(C)(C2)CCC3)CC1	REAL250004879866	0	40	-1.0	-51.11	318.07	3.14	-47.97
C=CC1(S(=O)(=O)[N-]C(=O)C23CCCC2C3(F)F)CC1	REAL250004879867	0	33	-1.0	-54.20	291.07	4.20	-50.00
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CO2)CC1	REAL250004879868	0	33	-1.0	-58.22	293.40	3.92	-54.30
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)CC1	REAL250004879869	0	36	-1.0	-51.77	292.90	3.08	-48.69
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(OC)=N2)CC1	REAL250004879870	0	35	-1.0	-58.16	311.31	1.47	-56.69
C=CC1(S(=O)(=O)[N-]C(=O)C2C3C4CC2C(=O)C43)CC1	REAL250004879871	0	33	-1.0	-48.08	286.10	3.52	-44.56
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN3N=NC=C23)CC1	REAL250004879872	0	31	-1.0	-52.89	281.45	2.58	-50.31
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)CC1	REAL250004879873	0	36	-1.0	-52.17	305.86	4.96	-47.21
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=NN2C)CC1	REAL250004879874	0	35	-1.0	-53.46	307.87	2.59	-50.87
C=CC1(S(=O)(=O)[N-]C(=O)C(C)CC(C)CC)CC1	REAL250004879875	0	40	-1.0	-52.16	321.38	4.73	-47.43
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC(F)(CC2)C3)CC1	REAL250004879876	0	36	-1.0	-51.90	301.01	4.37	-47.53
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)CC(F)(F)F)CC1	REAL250004879877	0	34	-1.0	-50.51	298.31	3.83	-46.68
C=CC1(S(=O)(=O)[N-]C(=O)C2CC23CC(C)(C)C3)CC1	REAL250004879878	0	39	-1.0	-54.22	322.00	5.29	-48.93
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC23CCC3)CC1	REAL250004879879	0	39	-1.0	-54.80	312.70	5.04	-49.76
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)CC1	REAL250004879880	0	26	-1.0	-51.02	247.66	2.47	-48.55
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3=NN=C(C)N3C2)CC1	REAL250004879881	0	35	-1.0	-56.94	304.44	3.93	-53.01
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)CC1	REAL250004879882	0	26	-1.0	-51.12	247.67	2.48	-48.64
C=CC1(S(=O)(=O)[N-]C(=O)CC23CC(C)(C2)OC3)CC1	REAL250004879883	0	37	-1.0	-53.35	308.35	2.66	-50.69
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3C=CC=CN23)CC1	REAL250004879884	0	32	-1.0	-60.32	286.84	4.46	-55.86
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCCCC[C@H]23)CC1	REAL250004879885	0	42	-1.0	-54.60	321.96	5.44	-49.16
C=CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)CC1	REAL250004879886	0	33	-1.0	-55.31	285.58	4.15	-51.16
C=CC1(S(=O)(=O)[N-]C(=O)CCC23CCC(CC2)C3)CC1	REAL250004879887	0	42	-1.0	-51.45	331.25	5.70	-45.75
C=CC1(S(=O)(=O)[N-]C(=O)CC23CC(C2)C(=O)NC3)CC1	REAL250004879888	0	37	-1.0	-50.84	308.71	0.96	-49.88
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)C(C#N)=C2)CC1	REAL250004879889	0	32	-1.0	-47.85	298.46	2.98	-44.87
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)CC1	REAL250004879890	0	29	-1.0	-56.50	264.16	2.75	-53.75
C=CC1(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)CC1	REAL250004879891	0	32	-1.0	-50.63	277.90	3.56	-47.07
C=CC1(S(=O)(=O)[N-]C(=O)C(F)C2CCOC2)CC1	REAL250004879892	0	33	-1.0	-48.11	283.56	1.59	-46.52
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(CC)O2)CC1	REAL250004879893	0	39	-1.0	-57.48	320.27	4.06	-53.42
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)CO2)CC1	REAL250004879894	0	37	-1.0	-56.91	308.40	3.74	-53.17
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(F)C3)C2)CC1	REAL250004879895	0	36	-1.0	-51.70	307.87	4.75	-46.95
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CN=NN3C=C2)CC1	REAL250004879896	0	31	-1.0	-49.32	284.71	2.48	-46.84
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)CC1	REAL250004879897	0	31	-1.0	-50.70	270.03	1.31	-49.39
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)CO2)CC1	REAL250004879898	0	40	-1.0	-56.87	329.29	4.13	-52.74
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CCF)C=C2)CC1	REAL250004879899	0	35	-1.0	-55.20	312.76	5.49	-49.71
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3=CSC=C3C2)CC1	REAL250004879900	0	33	-1.0	-50.70	298.11	4.50	-46.20
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)(C)CC2)CC1	REAL250004879901	0	44	-1.0	-52.97	325.56	5.28	-47.69
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(C)C)CC2)CC1	REAL250004879902	0	44	-1.0	-53.21	337.20	5.57	-47.64
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(OC)=CN=N2)CC1	REAL250004879903	0	31	-1.0	-55.31	283.94	0.19	-55.12
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)(F)F)CC1	REAL250004879904	0	32	-1.0	-51.35	289.66	3.84	-47.51
C=CC1(S(=O)(=O)[N-]C(=O)C2CNC(=O)CC2C)CC1	REAL250004879905	0	36	-1.0	-48.33	302.96	0.47	-47.86
C=CC1(S(=O)(=O)[N-]C(=O)C2(F)C(C)(C)C2(C)C)CC1	REAL250004879906	0	38	-1.0	-51.58	308.99	4.39	-47.19
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)CC1	REAL250004879907	0	33	-1.0	-51.57	274.61	1.40	-50.17
C=CC1(S(=O)(=O)[N-]C(=O)CC2COC(C)(C)C2)CC1	REAL250004879908	0	39	-1.0	-51.81	321.14	3.05	-48.76
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCCC(=O)C2)CC1	REAL250004879909	0	37	-1.0	-52.01	305.33	3.71	-48.30
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C#N)(OC)C2)CC1	REAL250004879910	0	34	-1.0	-49.59	303.33	1.85	-47.74
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)O2)CC1	REAL250004879911	0	37	-1.0	-58.02	309.89	3.93	-54.09
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)CC2)CC1	REAL250004879912	0	41	-1.0	-52.27	318.63	5.10	-47.17
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCC3=C2)CC1	REAL250004879913	0	33	-1.0	-58.98	290.96	5.28	-53.70
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)CC1	REAL250004879914	0	29	-1.0	-50.30	263.19	3.20	-47.10
C=CC1(S(=O)(=O)[N-]C(=O)C2=NC3=NC=CN3C=C2)CC1	REAL250004879915	0	31	-1.0	-60.62	285.69	4.90	-55.72
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)C(C)=NN2)CC1	REAL250004879916	0	29	-1.0	-48.29	281.25	1.29	-47.00
C=CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)CC1	REAL250004879917	0	29	-1.0	-43.06	274.58	2.03	-41.03
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OCC3)CC1	REAL250004879918	0	37	-1.0	-52.07	304.25	2.63	-49.44
C=CC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)CC1	REAL250004879919	0	35	-1.0	-52.52	301.67	3.58	-48.94
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)CC1	REAL250004879920	0	34	-1.0	-52.79	292.35	3.22	-49.57
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C3CCC3)C2)CC1	REAL250004879921	0	39	-1.0	-53.20	322.22	5.52	-47.68
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC3(CCC3)C2)CC1	REAL250004879922	0	42	-1.0	-53.76	331.70	5.70	-48.06
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)CC1	REAL250004879923	0	36	-1.0	-52.27	295.93	4.38	-47.89
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2COC3)CC1	REAL250004879924	0	34	-1.0	-56.88	296.76	3.17	-53.71
C=CC1(S(=O)(=O)[N-]C(=O)C2CCSC(C)C2)CC1	REAL250004879925	0	36	-1.0	-49.16	299.61	4.60	-44.56
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)CC1	REAL250004879926	0	36	-1.0	-55.24	298.07	4.82	-50.42
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC=NC=C3)CC2)CC1	REAL250004879927	0	35	-1.0	-52.09	301.38	4.54	-47.55
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC(OC)(CC2)C3)CC1	REAL250004879928	0	40	-1.0	-54.40	325.47	3.12	-51.28
C=CC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)CC1	REAL250004879929	0	34	-1.0	-50.79	291.16	3.60	-47.19
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CC(OC)C2)CC1	REAL250004879930	0	39	-1.0	-53.10	328.85	3.31	-49.79
C=CC1(S(=O)(=O)[N-]C(=O)C2=NOC(CC)=C2C)CC1	REAL250004879931	0	34	-1.0	-56.73	300.79	3.26	-53.47
C=CC1(S(=O)(=O)[N-]C(=O)C2(F)CC3(CCC3)C2)CC1	REAL250004879932	0	36	-1.0	-51.30	307.70	4.68	-46.62
C=CC1(S(=O)(=O)[N-]C(=O)C2=NNC=C2C2CCC2)CC1	REAL250004879933	0	36	-1.0	-51.71	309.00	2.84	-48.87
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CCC3)C=NN2)CC1	REAL250004879933	1	36	-1.0	-51.71	309.00	2.84	-48.87
C=CC1(S(=O)(=O)[N-]C(=O)[C@]23COC[C@H]2C3(F)F)CC1	REAL250004879934	0	31	-1.0	-51.13	283.59	1.61	-49.52
C=CC1(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)CC1	REAL250004879935	0	28	-1.0	-56.29	260.68	3.37	-52.92
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)(O)COC)CC1	REAL250004879936	0	36	-1.0	-54.41	304.94	-0.15	-54.56
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)SC=C2)CC1	REAL250004879937	0	32	-1.0	-54.12	292.79	4.26	-49.86
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)CC1	REAL250004879938	0	38	0.0	-57.85	310.81	3.96	-53.89
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCCC)N=N2)CC1	REAL250004879939	0	37	-1.0	-54.82	327.21	2.50	-52.32
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(CCC)=C2)CC1	REAL250004879940	0	38	-1.0	-62.19	330.01	3.57	-58.62
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(CCC)=NN2C)CC1	REAL250004879941	0	38	-1.0	-51.41	327.10	4.17	-47.24
C=CC1(S(=O)(=O)[N-]C(=O)C2=NOC(CC(C)C)=C2)CC1	REAL250004879942	0	37	-1.0	-55.52	322.46	3.92	-51.60
C=CC1(S(=O)(=O)[N-]C(=O)C2=NOC(C3CC3)=C2C)CC1	REAL250004879943	0	35	-1.0	-56.56	311.38	4.06	-52.50
C=CC1(S(=O)(=O)[N-]C(=O)C(F)C2CCOCC2)CC1	REAL250004879944	0	36	-1.0	-50.65	305.58	2.32	-48.33
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F)CC1	REAL250004879945	0	34	-1.0	-51.66	289.51	3.28	-48.38
C=CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC3CC3C2)CC1	REAL250004879946	0	34	-1.0	-47.36	298.85	4.19	-43.17
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCCO[C@H]2C(=C)C)CC1	REAL250004879947	0	40	-1.0	-49.85	328.24	3.48	-46.37
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)NC2(C)C)CC1	REAL250004879948	0	36	-1.0	-48.52	304.21	0.30	-48.22
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)CC1	REAL250004879949	0	34	-1.0	-52.69	293.22	0.50	-52.19
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC(C)OC2C)CC1	REAL250004879950	0	39	-1.0	-50.34	322.59	3.09	-47.25
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC(Cl)=C2)CC1	REAL250004879951	0	26	-1.0	-50.58	263.09	2.42	-48.16
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(F)S2)CC1	REAL250004879952	0	29	-1.0	-48.20	277.78	3.59	-44.61
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H](C(F)F)C2(C)C)CC1	REAL250004879953	0	35	-1.0	-54.38	294.88	4.00	-50.38
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=CC=N2)CC1	REAL250004879954	0	35	-1.0	-59.01	308.58	4.10	-54.91
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(OC)N=C2C)CC1	REAL250004879955	0	34	-1.0	-46.83	301.76	-0.80	-47.63
C=CC1(S(=O)(=O)[N-]C(=O)C(C)CC2=CC=NC=C2)CC1	REAL250004879956	0	37	-1.0	-50.30	318.44	4.00	-46.30
C=CC1(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)CC1	REAL250004879957	0	34	-1.0	-54.70	283.23	4.44	-50.26
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(N3C=CN=C3)C2)CC1	REAL250004879958	0	36	-1.0	-55.40	311.13	4.81	-50.59
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCN3C=NN=C23)CC1	REAL250004879959	0	35	-1.0	-60.52	299.01	4.66	-55.86
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2CCC2)CC1	REAL250004879960	0	33	-1.0	-53.92	287.65	4.23	-49.69
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(C)=C2)CC1	REAL250004879961	0	33	-1.0	-63.90	291.64	3.91	-59.99
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC)C=C2F)CC1	REAL250004879962	0	35	-1.0	-59.98	310.73	5.41	-54.57
C=CC1(S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C)CC1	REAL250004879963	0	38	0.0	-66.99	328.14	4.17	-62.82
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](CC)C2)CC1	REAL250004879964	0	41	0.0	-52.18	324.44	4.49	-47.69
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](CC)C2)CC1	REAL250004879964	1	41	0.0	-52.18	324.44	4.49	-47.69
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)CC1	REAL250004879965	0	36	-1.0	-54.45	313.57	5.86	-48.59
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)CC1	REAL250004879966	0	28	-1.0	-53.00	262.41	-0.74	-53.74
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H](N3C=NN=C3)C2)CC1	REAL250004879967	0	35	-1.0	-50.85	305.44	5.52	-45.33
CCOC(=O)C1CCN(S(=O)(=O)[N-]C(C)=O)CC1	REAL250004879968	0	35	-1.0	-49.17	299.15	0.80	-48.37
CCOC(=O)C1CCN(S(=O)(=O)[N-]C(=O)CC)CC1	REAL250004879969	0	38	-1.0	-49.39	319.46	1.62	-47.77
COC1=CC(Cl)=CC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004879970	0	29	-1.0	-51.99	280.42	1.95	-50.04
COC1=CC(Cl)=CC=C1S(=O)(=O)[N-]C(C)=O	REAL250004879971	0	25	-1.0	-49.77	249.58	0.36	-49.41
COC1=CC(Cl)=CC=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004879972	0	31	-1.0	-50.47	290.44	1.83	-48.64
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1OC	REAL250004879973	0	31	-1.0	-50.18	291.39	1.94	-48.24
CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1OC	REAL250004879974	0	28	-1.0	-49.97	269.89	1.18	-48.79
C#CCCCS(=O)(=O)[N-]C(=O)COCCCCCC	REAL250004879975	0	41	-1.0	-51.90	357.68	4.51	-47.39
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004879976	0	26	-1.0	-48.27	274.22	2.06	-46.21
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004879977	0	33	-1.0	-55.73	310.75	2.48	-53.25
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004879978	0	32	-1.0	-48.43	308.50	3.86	-44.57
C#CCCCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004879979	0	33	-1.0	-50.52	290.33	1.28	-49.24
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004879980	0	29	-1.0	-47.77	287.43	3.67	-44.10
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(F)=C1	REAL250004879981	0	33	-1.0	-53.05	310.37	2.94	-50.11
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004879982	0	32	-1.0	-54.34	306.02	3.82	-50.52
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004879983	0	33	-1.0	-53.60	311.60	3.65	-49.95
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004879984	0	30	-1.0	-52.89	295.58	3.94	-48.95
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004879985	0	38	-1.0	-50.02	316.96	4.38	-45.64
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004879986	0	32	-1.0	-50.96	311.03	4.56	-46.40
C#CCCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1	REAL250004879987	0	36	-1.0	-53.17	327.44	4.60	-48.57
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004879988	0	29	-1.0	-46.57	287.57	3.68	-42.89
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC	REAL250004879989	0	36	-1.0	-54.50	325.44	3.49	-51.01
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004879990	0	32	-1.0	-53.16	305.91	3.96	-49.20
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004879991	0	32	-1.0	-51.07	301.44	4.26	-46.81
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(OC)=C1	REAL250004879992	0	36	-1.0	-54.43	324.27	3.58	-50.85
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004879993	0	32	-1.0	-48.90	301.84	0.27	-48.63
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CN1C	REAL250004879994	0	35	-1.0	-51.63	322.66	3.89	-47.74
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004879995	0	36	-1.0	-52.13	303.13	3.98	-48.15
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004879996	0	29	-1.0	-54.16	287.28	4.02	-50.14
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004879997	0	29	-1.0	-48.75	281.14	3.62	-45.13
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004879998	0	29	-1.0	-49.00	291.46	4.07	-44.93
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004879999	0	28	-1.0	-51.36	269.72	1.78	-49.58
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004880000	0	29	-1.0	-49.21	287.35	3.24	-45.97
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004880001	0	29	-1.0	-52.21	282.83	3.11	-49.10
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004880002	0	29	-1.0	-53.39	287.73	3.27	-50.12
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004880003	0	29	-1.0	-52.17	291.47	4.06	-48.11
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004880004	0	30	-1.0	-53.32	289.69	2.83	-50.49
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004880005	0	33	-1.0	-52.96	304.15	2.86	-50.10
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004880006	0	29	-1.0	-58.90	279.30	3.60	-55.30
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004880007	0	29	-1.0	-54.64	274.75	3.55	-51.09
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004880008	0	35	-1.0	-49.72	318.51	4.94	-44.78
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004880009	0	35	-1.0	-50.82	299.29	3.70	-47.12
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004880010	0	38	-1.0	-53.92	334.90	5.46	-48.46
C#CCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004880011	0	26	-1.0	-53.59	265.91	2.42	-51.17
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004880012	0	35	-1.0	-47.26	324.94	5.00	-42.26
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1F	REAL250004880013	0	33	-1.0	-56.96	308.69	2.91	-54.05
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004880014	0	29	-1.0	-52.88	275.49	2.20	-50.68
C#CCCCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004880015	0	33	-1.0	-51.22	292.47	3.65	-47.57
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(COC)=C1	REAL250004880016	0	36	-1.0	-56.59	329.81	3.27	-53.32
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004880017	0	30	-1.0	-51.51	298.34	2.37	-49.14
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004880018	0	30	-1.0	-52.42	295.89	3.92	-48.50
C#CCCCS(=O)(=O)[N-]C(=O)C1C(C=C(C)C)C1(C)C	REAL250004880019	0	42	-1.0	-51.46	358.93	5.61	-45.85
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004880020	0	38	-1.0	-49.90	339.93	5.60	-44.30
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004880021	0	33	-1.0	-57.10	304.22	2.85	-54.25
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1	REAL250004880022	0	36	-1.0	-50.58	326.62	3.43	-47.15
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004880023	0	32	-1.0	-52.77	300.77	2.23	-50.54
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004880024	0	30	-1.0	-48.51	295.55	3.95	-44.56
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004880025	0	32	-1.0	-53.25	290.80	4.17	-49.08
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004880026	0	35	-1.0	-53.75	312.18	4.83	-48.92
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004880027	0	35	-1.0	-55.83	317.55	4.87	-50.96
C#CCCCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004880028	0	38	-1.0	-49.29	323.72	4.55	-44.74
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)C=C1	REAL250004880029	0	36	-1.0	-52.95	326.01	3.80	-49.15
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004880030	0	29	-1.0	-52.91	281.16	3.61	-49.30
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004880031	0	26	-1.0	-52.76	265.93	2.47	-50.29
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004880032	0	29	-1.0	-52.13	285.69	3.67	-48.46
C#CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1C	REAL250004880033	0	38	-1.0	-54.43	339.01	2.92	-51.51
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004880034	0	32	-1.0	-53.45	294.69	1.69	-51.76
C#CCCCS(=O)(=O)[N-]C(=O)CCN1N=C(C)C=C1C	REAL250004880035	0	38	-1.0	-49.89	342.06	3.19	-46.70
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=NN1	REAL250004880036	0	35	-1.0	-48.13	320.76	1.95	-46.18
C#CCCCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004880037	0	31	-1.0	-67.02	298.45	2.39	-64.63
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1	REAL250004880038	0	35	-1.0	-54.24	317.63	4.99	-49.25
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004880039	0	35	-1.0	-53.46	312.17	4.84	-48.62
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004880040	0	32	-1.0	-53.51	302.54	4.17	-49.34
C#CCCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C	REAL250004880041	0	36	-1.0	-53.55	326.11	4.64	-48.91
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004880042	0	32	-1.0	-55.41	296.15	4.21	-51.20
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004880043	0	35	-1.0	-56.02	313.12	4.75	-51.27
C#CCCCS(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004880044	0	32	-1.0	-48.67	310.77	2.82	-45.85
C#CCCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1	REAL250004880045	0	36	-1.0	-54.26	323.90	4.49	-49.77
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=C1	REAL250004880046	0	36	-1.0	-52.63	326.63	3.43	-49.20
C#CCCCS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004880047	0	41	-1.0	-49.33	339.30	5.11	-44.22
C#CCCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004880048	0	35	-1.0	-50.30	330.24	4.81	-45.49
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(CC)S1	REAL250004880049	0	35	-1.0	-54.02	327.56	4.61	-49.41
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=C(C)S1	REAL250004880050	0	35	-1.0	-54.36	326.57	4.54	-49.82
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004880051	0	31	-1.0	-51.49	299.85	1.90	-49.59
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004880052	0	29	-1.0	-52.88	279.15	1.24	-51.64
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)S1	REAL250004880053	0	31	-1.0	-50.81	310.48	3.09	-47.72
C#CCCCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004880054	0	33	-1.0	-50.21	291.13	3.58	-46.63
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004880055	0	32	-1.0	-53.26	297.39	3.03	-50.23
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004880056	0	36	-1.0	-53.25	324.59	5.17	-48.08
C#CCCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C)=C1	REAL250004880057	0	36	-1.0	-53.72	327.44	4.60	-49.12
C#CCCCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004880058	0	33	-1.0	-50.01	312.45	3.98	-46.03
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004880059	0	26	-1.0	-47.79	282.94	3.10	-44.69
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004880060	0	36	-1.0	-52.94	328.46	5.31	-47.63
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004880061	0	35	-1.0	-50.80	313.88	4.61	-46.19
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004880062	0	36	-1.0	-56.11	320.30	5.45	-50.66
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=C(C)ON=C1C	REAL250004880063	0	37	-1.0	-47.91	335.65	3.70	-44.21
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)C=C1	REAL250004880064	0	36	-1.0	-54.48	329.80	3.28	-51.20
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004880065	0	33	-1.0	-55.79	309.23	0.34	-55.45
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004880066	0	35	-1.0	-52.47	324.08	4.97	-47.50
C#CCCCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004880067	0	27	-1.0	-52.47	280.99	2.21	-50.26
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004880068	0	32	-1.0	-54.57	304.22	3.83	-50.74
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004880069	0	38	-1.0	-49.20	331.96	5.34	-43.86
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004880070	0	30	-1.0	-55.42	278.82	3.40	-52.02
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004880071	0	33	-1.0	-54.69	311.81	4.49	-50.20
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004880072	0	36	-1.0	-52.89	328.45	5.32	-47.57
C#CCCCS(=O)(=O)[N-]C(=O)CCSCC	REAL250004880073	0	32	-1.0	-47.15	303.31	3.27	-43.88
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)O1	REAL250004880074	0	32	-1.0	-54.08	300.56	3.06	-51.02
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004880075	0	33	-1.0	-65.38	309.25	0.34	-65.04
C#CCCCS(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004880076	0	36	-1.0	-50.33	315.82	1.69	-48.64
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004880077	0	32	-1.0	-48.17	299.56	2.32	-45.85
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1COC	REAL250004880078	0	36	-1.0	-52.72	322.62	3.41	-49.31
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)N=C1	REAL250004880079	0	35	-1.0	-53.99	317.03	2.42	-51.57
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(CCC)N(C)N=C1	REAL250004880080	0	38	-1.0	-54.48	338.52	3.20	-51.28
C#CCCCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004880081	0	36	-1.0	-51.19	315.03	2.24	-48.95
C#CCCCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004880082	0	31	-1.0	-51.40	282.23	0.42	-50.98
C#CCCCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004880083	0	31	-1.0	-47.29	291.22	2.83	-44.46
C#CCCCS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004880084	0	39	-1.0	-52.67	333.58	4.03	-48.64
C#CCCCS(=O)(=O)[N-]C(=O)CCCOCC	REAL250004880085	0	35	-1.0	-50.97	314.14	1.95	-49.02
C#CCCCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004880086	0	35	-1.0	-47.66	312.91	1.93	-45.73
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)NC1=O	REAL250004880087	0	32	-1.0	-53.31	302.96	-0.08	-53.39
C#CCCCS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004880088	0	30	-1.0	-59.19	280.09	2.00	-57.19
C#CCCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004880089	0	35	-1.0	-56.91	313.40	3.40	-53.51
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004880090	0	33	-1.0	-50.34	309.70	2.29	-48.05
C#CCCCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004880091	0	33	-1.0	-52.59	303.36	2.95	-49.64
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004880092	0	38	-1.0	-48.80	338.14	2.31	-46.49
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004880093	0	32	-1.0	-54.82	296.15	4.22	-50.60
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004880094	0	35	-1.0	-50.00	300.31	3.74	-46.26
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC	REAL250004880095	0	36	-1.0	-60.53	323.93	4.86	-55.67
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004880096	0	35	-1.0	-53.97	307.62	4.71	-49.26
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004880097	0	29	-1.0	-48.74	287.11	3.08	-45.66
C#CCCCS(=O)(=O)[N-]C(=O)C(CC)CCCC	REAL250004880098	0	40	-1.0	-49.21	334.63	5.26	-43.95
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004880099	0	33	-1.0	-59.33	316.99	4.71	-54.62
C#CCCCS(=O)(=O)[N-]C(=O)C(CC)C1=CC=CC=C1	REAL250004880100	0	38	-1.0	-51.51	333.61	5.32	-46.19
C#CCCCS(=O)(=O)[N-]C(=O)CCCCCC	REAL250004880101	0	37	-1.0	-49.01	323.11	4.26	-44.75
C#CCCCS(=O)(=O)[N-]C(=O)CCNC(=O)OCC	REAL250004880102	0	36	-1.0	-52.15	330.60	-0.20	-52.35
C#CCCCS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004880103	0	32	-1.0	-56.80	297.90	-0.53	-57.33
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004880104	0	33	-1.0	-55.31	293.21	2.16	-53.15
C#CCCCS(=O)(=O)[N-]C(=O)CSCCOC	REAL250004880105	0	33	-1.0	-49.02	315.31	1.54	-47.48
C#CCCCS(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004880106	0	44	-1.0	-49.46	360.80	5.88	-43.58
C#CCCCS(=O)(=O)[N-]C(=O)C1CC1OCC	REAL250004880107	0	33	-1.0	-49.13	303.20	1.83	-47.30
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C(C)C	REAL250004880108	0	36	-1.0	-47.16	324.08	3.39	-43.77
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004880109	0	29	-1.0	-54.19	279.08	2.27	-51.92
C#CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004880110	0	36	-1.0	-52.06	318.25	5.96	-46.10
C#CCCCS(=O)(=O)[N-]C(=O)CSCC=C	REAL250004880111	0	30	-1.0	-50.57	294.45	3.03	-47.54
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004880112	0	29	-1.0	-53.87	275.05	2.09	-51.78
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004880113	0	35	-1.0	-55.84	322.48	3.70	-52.14
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004880114	0	33	-1.0	-55.93	298.97	3.90	-52.03
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004880115	0	32	-1.0	-52.73	308.98	4.14	-48.59
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004880116	0	32	-1.0	-44.32	304.53	4.85	-39.47
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)O1	REAL250004880117	0	33	-1.0	-54.57	312.74	1.34	-53.23
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SC	REAL250004880118	0	33	-1.0	-56.66	310.46	4.50	-52.16
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004880119	0	32	-1.0	-49.86	297.18	4.23	-45.63
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004880120	0	34	-1.0	-53.56	310.63	3.39	-50.17
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004880121	0	33	-1.0	-48.72	307.74	1.94	-46.78
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004880122	0	43	-1.0	-49.13	343.05	4.66	-44.47
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004880123	0	36	-1.0	-59.76	319.13	4.01	-55.75
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004880124	0	32	-1.0	-49.39	299.27	3.05	-46.34
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004880125	0	32	-1.0	-48.76	308.75	4.03	-44.73
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)C=C1	REAL250004880126	0	33	-1.0	-52.23	314.80	4.55	-47.68
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004880127	0	31	-1.0	-48.59	295.91	2.31	-46.28
C#CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004880128	0	36	-1.0	-53.73	331.59	4.41	-49.32
C#CCCCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004880129	0	36	-1.0	-52.80	316.63	3.42	-49.38
C#CCCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)CC	REAL250004880130	0	35	-1.0	-47.52	316.64	0.48	-47.04
C#CCCCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004880131	0	32	-1.0	-48.82	299.51	2.11	-46.71
C#CCCCS(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O	REAL250004880132	0	33	-1.0	-46.06	311.47	-1.36	-47.42
C#CCCCS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004880133	0	32	-1.0	-50.42	293.18	1.13	-49.29
C#CCCCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004880134	0	32	-1.0	-50.91	299.91	3.10	-47.81
C#CCCCS(=O)(=O)[N-]C(=O)CSCCCC	REAL250004880135	0	35	-1.0	-50.12	324.63	4.05	-46.07
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004880136	0	29	-1.0	-53.75	285.71	3.67	-50.08
C#CCCCS(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004880137	0	32	-1.0	-54.35	305.87	0.87	-53.48
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1OC	REAL250004880138	0	33	-1.0	-56.11	308.47	4.02	-52.09
C#CCCCS(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004880139	0	35	-1.0	-57.98	322.33	3.20	-54.78
C#CCCCS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004880140	0	37	-1.0	-57.08	333.84	-1.75	-58.83
C#CCCCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004880141	0	35	-1.0	-51.25	316.51	3.58	-47.67
C#CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004880142	0	34	-1.0	-50.11	314.25	2.90	-47.21
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1CC	REAL250004880143	0	34	-1.0	-49.28	317.33	3.05	-46.23
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004880144	0	37	-1.0	-52.74	326.20	2.66	-50.08
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)ON=C1C	REAL250004880145	0	37	-1.0	-49.68	337.56	3.68	-46.00
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004880146	0	32	-1.0	-57.65	299.17	2.32	-55.33
C#CCCCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004880146	1	32	-1.0	-57.65	299.17	2.32	-55.33
C#CCCCS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004880147	0	26	-1.0	-46.05	280.63	2.95	-43.10
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)S1	REAL250004880148	0	32	-1.0	-53.24	309.25	4.06	-49.18
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C(C)=C1	REAL250004880149	0	39	-1.0	-59.63	340.87	4.90	-54.73
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1OC	REAL250004880150	0	36	-1.0	-60.31	323.46	4.61	-55.70
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004880151	0	31	-1.0	-54.38	302.94	4.21	-50.17
C#CCCCS(=O)(=O)[N-]C(=O)CCCCCCCC	REAL250004880152	0	43	-1.0	-49.14	366.10	5.82	-43.32
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004880153	0	33	-1.0	-60.00	302.07	3.95	-56.05
C#CCCCS(=O)(=O)[N-]C(=O)CCCCCCC	REAL250004880154	0	40	-1.0	-48.95	344.60	5.04	-43.91
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004880155	0	38	-1.0	-52.23	329.73	5.04	-47.19
C#CCCCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CC=C1	REAL250004880156	0	36	-1.0	-54.29	329.46	4.17	-50.12
C#CCCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004880157	0	38	-1.0	-50.76	340.02	5.72	-45.04
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004880158	0	35	-1.0	-48.51	318.09	1.71	-46.80
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004880159	0	32	-1.0	-62.41	303.48	3.87	-58.54
C#CCCCS(=O)(=O)[N-]C(=O)CSCCC	REAL250004880160	0	32	-1.0	-50.31	303.13	3.27	-47.04
C#CCCCS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004880161	0	33	-1.0	-51.17	294.71	3.85	-47.32
C#CCCCS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004880162	0	31	-1.0	-64.15	298.28	-1.95	-66.10
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004880163	0	32	-1.0	-59.75	300.11	2.80	-56.95
C#CCCCS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004880164	0	37	-1.0	-51.42	317.47	5.01	-46.41
C#CCCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004880165	0	36	-1.0	-51.07	327.08	5.39	-45.68
C#CCCCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004880166	0	33	-1.0	-52.98	292.54	3.73	-49.25
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC)=C1	REAL250004880167	0	36	-1.0	-56.98	326.08	3.77	-53.21
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004880168	0	35	-1.0	-51.47	321.34	2.72	-48.75
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004880169	0	25	-1.0	-51.65	274.83	1.03	-50.62
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CS1	REAL250004880170	0	35	-1.0	-53.11	322.53	4.38	-48.73
C#CCCCS(=O)(=O)[N-]C(=O)C(C)SCCCC	REAL250004880171	0	38	-1.0	-51.30	343.09	4.62	-46.68
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004880172	0	31	-1.0	-49.81	303.31	2.05	-47.76
C#CCCCS(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004880173	0	38	-1.0	-50.01	342.20	4.56	-45.45
C#CCCCS(=O)(=O)[N-]C(=O)C(CC)OCC	REAL250004880174	0	35	-1.0	-51.78	312.93	2.93	-48.85
C#CCCCS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004880175	0	38	-1.0	-53.09	333.51	3.55	-49.54
C#CCCCS(=O)(=O)[N-]C(=O)C=C(C)CCC	REAL250004880176	0	35	-1.0	-50.65	309.78	3.95	-46.70
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004880177	0	32	-1.0	-50.19	309.23	4.04	-46.15
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)C=CS1	REAL250004880178	0	32	-1.0	-52.39	303.31	3.83	-48.56
C#CCCCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004880179	0	28	-1.0	-64.91	278.64	-1.75	-66.66
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004880180	0	36	-1.0	-56.58	317.24	5.40	-51.18
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)C	REAL250004880181	0	38	-1.0	-55.43	338.75	3.11	-52.32
C#CCCCS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004880182	0	36	-1.0	-53.23	323.35	3.68	-49.55
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004880183	0	35	-1.0	-48.91	305.00	3.93	-44.98
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004880184	0	41	-1.0	-50.21	333.94	4.85	-45.36
C#CCCCS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004880185	0	39	-1.0	-48.78	336.54	5.40	-43.38
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)S1	REAL250004880186	0	31	-1.0	-51.66	304.32	2.07	-49.59
C#CCCCS(=O)(=O)[N-]C(=O)COCCC=C	REAL250004880187	0	33	-1.0	-51.67	305.99	2.73	-48.94
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004880188	0	32	-1.0	-66.95	298.94	1.38	-65.57
C#CCCCS(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004880189	0	36	-1.0	-49.33	326.26	0.45	-48.88
C#CCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004880190	0	30	-1.0	-46.30	277.65	-1.29	-47.59
C#CCCCS(=O)(=O)[N-]C(=O)C(C)OCCCC	REAL250004880191	0	38	-1.0	-52.67	334.91	3.64	-49.03
C#CCCCS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004880192	0	38	-1.0	-51.86	332.25	3.46	-48.40
C#CCCCS(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004880193	0	41	-1.0	-52.56	352.48	4.16	-48.40
C#CCCCS(=O)(=O)[N-]C(=O)CCCCOC	REAL250004880194	0	35	-1.0	-48.65	313.78	1.76	-46.89
C#CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004880195	0	32	-1.0	-56.73	312.25	2.60	-54.13
C#CCCCS(=O)(=O)[N-]C(=O)C(C)OCCC=C	REAL250004880196	0	36	-1.0	-52.66	326.22	3.43	-49.23
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004880197	0	36	-1.0	-53.92	322.73	3.06	-50.86
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004880198	0	34	-1.0	-53.54	310.73	2.84	-50.70
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004880199	0	28	-1.0	-51.93	282.84	1.32	-50.61
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004880200	0	29	-1.0	-55.15	293.47	1.83	-53.32
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)C1CCCCC1	REAL250004880201	0	44	-1.0	-49.06	351.81	5.48	-43.58
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004880202	0	29	-1.0	-49.66	273.67	1.71	-47.95
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004880203	0	32	-1.0	-48.58	306.65	-1.39	-49.97
C#CCCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004880204	0	29	-1.0	-47.00	282.73	3.23	-43.77
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004880205	0	32	-1.0	-52.60	299.94	1.92	-50.68
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1CC	REAL250004880206	0	35	-1.0	-50.99	317.42	3.13	-47.86
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004880207	0	35	-1.0	-51.01	318.53	4.80	-46.21
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004880208	0	38	-1.0	-50.63	310.07	4.11	-46.52
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004880209	0	29	-1.0	-57.84	285.59	3.67	-54.17
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1C	REAL250004880210	0	38	-1.0	-55.63	341.75	3.08	-52.55
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004880211	0	41	-1.0	-49.97	330.76	4.76	-45.21
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)CCC	REAL250004880212	0	37	-1.0	-48.81	315.06	3.90	-44.91
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1=C(C)ON=C1C	REAL250004880213	0	37	-1.0	-50.55	326.10	3.26	-47.29
C#CCCCS(=O)(=O)[N-]C(=O)C(SCC)C(C)C	REAL250004880214	0	38	-1.0	-51.98	334.33	4.49	-47.49
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004880215	0	40	-1.0	-49.08	332.36	4.41	-44.67
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004880216	0	32	-1.0	-58.87	300.70	4.27	-54.60
C#CCCCS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004880217	0	36	-1.0	-56.48	323.20	2.21	-54.27
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004880218	0	38	-1.0	-51.46	335.30	5.29	-46.17
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004880219	0	33	-1.0	-48.46	290.29	1.31	-47.15
C#CCCCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004880220	0	25	-1.0	-55.87	260.45	0.36	-55.51
C#CCCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004880221	0	39	-1.0	-51.26	321.96	4.68	-46.58
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004880222	0	33	-1.0	-54.48	311.54	4.53	-49.95
C#CCCCS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004880223	0	35	-1.0	-56.49	321.01	2.91	-53.58
C#CCCCS(=O)(=O)[N-]C(=O)C(C)OCCOCC	REAL250004880224	0	39	-1.0	-55.31	347.39	2.29	-53.02
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004880225	0	28	-1.0	-54.22	271.56	-1.21	-55.43
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004880226	0	30	-1.0	-60.78	294.13	2.68	-58.10
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004880227	0	38	-1.0	-51.69	335.46	5.32	-46.37
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(Cl)=C1	REAL250004880228	0	32	-1.0	-51.21	310.17	4.64	-46.57
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004880229	0	35	-1.0	-51.80	299.50	3.54	-48.26
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004880230	0	32	-1.0	-69.55	297.70	2.68	-66.87
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004880231	0	36	-1.0	-51.63	319.43	5.20	-46.43
C#CCCCS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004880232	0	33	-1.0	-52.33	308.74	-1.13	-53.46
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004880233	0	38	-1.0	-49.93	333.90	5.41	-44.52
C#CCCCS(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004880234	0	36	-1.0	-49.81	330.24	-0.33	-50.14
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004880235	0	36	-1.0	-50.36	313.01	4.35	-46.01
C#CCCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004880236	0	40	-1.0	-49.48	335.34	4.38	-45.10
C#CCCCS(=O)(=O)[N-]C(=O)CC(CC)C(C)C	REAL250004880237	0	40	-1.0	-49.52	325.31	4.10	-45.42
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004880238	0	32	-1.0	-51.76	314.00	3.02	-48.74
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004880239	0	32	-1.0	-49.52	301.43	4.25	-45.27
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1C	REAL250004880240	0	36	-1.0	-56.43	334.34	0.57	-55.86
C#CCCCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004880241	0	37	-1.0	-57.44	328.76	1.84	-55.60
C#CCCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004880242	0	32	-1.0	-57.66	302.86	3.79	-53.87
C#CCCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004880243	0	34	-1.0	-50.84	308.94	3.10	-47.74
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004880244	0	37	-1.0	-51.95	325.17	2.66	-49.29
C#CCCCS(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004880245	0	34	-1.0	-63.52	322.25	-0.53	-64.05
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004880246	0	32	-1.0	-54.47	297.28	1.81	-52.66
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004880247	0	30	-1.0	-51.67	300.54	2.63	-49.04
C#CCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004880248	0	38	-1.0	-50.24	334.89	5.40	-44.84
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004880249	0	32	-1.0	-52.99	300.68	2.12	-50.87
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004880250	0	31	-1.0	-46.75	296.75	-1.77	-48.52
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004880251	0	31	-1.0	-47.33	295.75	4.83	-42.50
C#CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)NC)CCC1	REAL250004880252	0	36	-1.0	-50.23	317.73	1.13	-49.10
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004880253	0	36	-1.0	-48.59	308.02	1.98	-46.61
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004880254	0	31	-1.0	-51.23	302.82	1.96	-49.27
C#CCCCS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004880255	0	32	-1.0	-47.52	300.26	2.94	-44.58
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1F	REAL250004880256	0	35	-1.0	-50.99	319.08	4.66	-46.33
C#CCCCS(=O)(=O)[N-]C(=O)CCCC(=O)NCC	REAL250004880257	0	38	-1.0	-60.12	339.71	1.09	-59.03
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1C	REAL250004880258	0	36	-1.0	-52.03	320.17	3.48	-48.55
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004880259	0	33	-1.0	-52.11	302.18	4.68	-47.43
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004880260	0	38	-1.0	-51.17	320.13	4.30	-46.87
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004880261	0	34	-1.0	-55.32	311.47	0.15	-55.17
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1C	REAL250004880262	0	38	-1.0	-51.62	342.05	3.27	-48.35
C#CCCCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004880263	0	37	-1.0	-53.36	324.78	1.64	-51.72
C#CCCCS(=O)(=O)[N-]C(=O)CC(CC)CCCC	REAL250004880264	0	43	-1.0	-49.99	354.59	5.29	-44.70
C#CCCCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004880265	0	33	-1.0	-48.00	298.67	3.43	-44.57
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004880266	0	35	-1.0	-59.96	318.60	2.57	-57.39
C#CCCCS(=O)(=O)[N-]C(=O)C(C)CC1CCCCC1	REAL250004880267	0	44	-1.0	-50.32	356.06	5.60	-44.72
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004880268	0	41	-1.0	-50.00	330.77	4.77	-45.23
C#CCCCS(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004880269	0	41	-1.0	-50.71	339.63	5.03	-45.68
C#CCCCS(=O)(=O)[N-]C(=O)C(CC)CC1CCCC1	REAL250004880270	0	44	-1.0	-50.41	355.48	6.34	-44.07
C#CCCCS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004880271	0	39	-1.0	-50.64	333.12	3.06	-47.58
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1CC	REAL250004880272	0	36	-1.0	-46.51	321.75	2.78	-43.73
C#CCCCS(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004880273	0	39	-1.0	-53.95	337.33	4.13	-49.82
C#CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004880274	0	34	-1.0	-47.53	290.52	1.44	-46.09
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(CC)N=N1	REAL250004880275	0	37	-1.0	-55.46	333.96	1.81	-53.65
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(F)=C1	REAL250004880276	0	35	-1.0	-48.05	320.47	4.72	-43.33
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004880277	0	31	-1.0	-55.03	289.77	0.20	-54.83
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004880278	0	32	-1.0	-49.92	306.04	3.86	-46.06
C#CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004880279	0	37	-1.0	-49.61	313.84	3.60	-46.01
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004880280	0	29	-1.0	-53.92	293.44	2.80	-51.12
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004880281	0	38	-1.0	-51.63	335.46	5.32	-46.31
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004880282	0	32	-1.0	-49.69	305.11	3.68	-46.01
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OCC)=C1	REAL250004880283	0	35	-1.0	-51.99	323.96	1.19	-50.80
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=N1	REAL250004880284	0	31	-1.0	-54.67	291.47	-0.47	-55.14
C#CCCCS(=O)(=O)[N-]C(=O)CCSCCCC	REAL250004880285	0	38	-1.0	-46.78	346.31	4.85	-41.93
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004880286	0	39	-1.0	-51.34	334.22	5.05	-46.29
C#CCCCS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004880287	0	35	-1.0	-48.37	324.84	3.93	-44.44
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004880288	0	33	-1.0	-49.27	291.33	1.18	-48.09
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CS1	REAL250004880289	0	31	-1.0	-61.42	308.55	2.92	-58.50
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004880290	0	38	-1.0	-50.98	313.60	4.11	-46.87
C#CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004880291	0	32	-1.0	-60.58	301.62	3.21	-57.37
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004880292	0	41	-1.0	-51.44	320.65	4.57	-46.87
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004880293	0	32	-1.0	-52.95	297.96	3.34	-49.61
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004880294	0	32	-1.0	-50.93	302.56	4.28	-46.65
C#CCCCS(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004880295	0	39	-1.0	-51.24	336.48	2.98	-48.26
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC	REAL250004880296	0	37	-1.0	-47.56	304.53	3.43	-44.13
C#CCCCS(=O)(=O)[N-]C(=O)C(C)CCCCCC	REAL250004880297	0	43	-1.0	-49.82	361.78	5.55	-44.27
C#CCCCS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004880298	0	39	-1.0	-50.14	330.44	2.72	-47.42
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004880299	0	35	-1.0	-54.31	319.88	4.15	-50.16
C#CCCCS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004880300	0	41	-1.0	-49.44	345.22	5.33	-44.11
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004880301	0	36	-1.0	-61.05	328.90	3.19	-57.86
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)CCCCC	REAL250004880302	0	43	-1.0	-48.52	358.06	5.46	-43.06
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004880303	0	38	-1.0	-50.97	319.00	4.29	-46.68
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004880304	0	32	-1.0	-58.68	300.70	4.28	-54.40
C#CCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004880305	0	29	-1.0	-52.50	282.80	3.05	-49.45
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004880306	0	27	-1.0	-46.32	287.55	3.05	-43.27
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004880307	0	32	-1.0	-54.61	296.97	2.92	-51.69
C#CCCCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004880308	0	35	-1.0	-49.55	306.84	3.99	-45.56
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC(N)=O)N=N1	REAL250004880309	0	32	-1.0	-64.69	311.18	-3.20	-67.89
C#CCCCS(=O)(=O)[N-]C(=O)CCCOCC=C	REAL250004880310	0	36	-1.0	-51.08	327.04	2.53	-48.55
C#CCCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004880311	0	42	-1.0	-51.94	351.09	5.81	-46.13
C#CCCCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004880312	0	28	-1.0	-44.05	276.74	2.31	-41.74
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004880313	0	41	-1.0	-49.88	328.69	4.76	-45.12
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004880314	0	35	-1.0	-54.57	318.88	2.47	-52.10
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004880315	0	32	-1.0	-50.27	299.26	2.89	-47.38
C#CCCCS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004880316	0	39	-1.0	-48.97	330.36	2.73	-46.24
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004880317	0	31	-1.0	-55.98	286.62	2.27	-53.71
C#CCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC1	REAL250004880318	0	35	-1.0	-52.61	300.85	3.45	-49.16
C#CCCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004880319	0	38	-1.0	-51.05	319.33	4.74	-46.31
C#CCCCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004880320	0	36	-1.0	-48.93	313.80	1.96	-46.97
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004880321	0	27	-1.0	-50.38	286.87	2.87	-47.51
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1C	REAL250004880322	0	38	-1.0	-50.60	335.87	3.57	-47.03
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(C)C)=C1	REAL250004880323	0	38	-1.0	-60.69	338.03	2.93	-57.76
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004880324	0	30	-1.0	-52.75	296.43	1.80	-50.95
C#CCCCS(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004880325	0	43	-1.0	-48.95	362.17	5.54	-43.41
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004880326	0	35	-1.0	-49.73	321.18	3.87	-45.86
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004880327	0	32	-1.0	-54.23	302.77	0.17	-54.06
C#CCCCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004880328	0	34	-1.0	-55.40	307.14	0.82	-54.58
C#CCCCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004880329	0	36	-1.0	-52.72	312.91	4.36	-48.36
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004880330	0	29	-1.0	-45.32	277.08	2.60	-42.72
C#CCCCS(=O)(=O)[N-]C(=O)C1(CCOC)CCC1	REAL250004880331	0	39	-1.0	-52.05	333.90	2.54	-49.51
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004880332	0	30	-1.0	-58.91	283.91	3.08	-55.83
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004880333	0	36	-1.0	-53.39	311.24	3.00	-50.39
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(OC)=C1	REAL250004880334	0	33	-1.0	-49.53	310.43	2.91	-46.62
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=C1	REAL250004880335	0	32	-1.0	-51.03	312.87	4.71	-46.32
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004880336	0	33	-1.0	-52.59	291.82	1.31	-51.28
C#CCCCS(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004880337	0	33	-1.0	-51.21	292.32	1.05	-50.16
C#CCCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCCC1	REAL250004880338	0	44	-1.0	-50.96	347.69	5.33	-45.63
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004880339	0	35	-1.0	-50.12	308.27	1.59	-48.53
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004880340	0	35	-1.0	-50.59	315.39	3.32	-47.27
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004880341	0	41	-1.0	-50.92	333.26	4.58	-46.34
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC	REAL250004880342	0	35	-1.0	-52.79	309.31	4.87	-47.92
C#CCCCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004880343	0	33	-1.0	-49.74	296.19	-0.30	-50.04
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004880344	0	33	-1.0	-46.35	310.09	0.53	-45.82
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004880345	0	31	-1.0	-50.90	285.99	2.35	-48.55
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)O1	REAL250004880346	0	32	-1.0	-48.73	314.12	2.27	-46.46
C#CCCCS(=O)(=O)[N-]C(=O)C1CC1(C)CC	REAL250004880347	0	35	-1.0	-50.79	301.29	3.73	-47.06
C#CCCCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004880348	0	33	-1.0	-51.90	294.95	3.86	-48.04
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004880349	0	37	-1.0	-57.53	330.70	3.48	-54.05
C#CCCCS(=O)(=O)[N-]C(=O)CC(CC)CC	REAL250004880350	0	37	-1.0	-49.46	311.59	3.74	-45.72
C#CCCCS(=O)(=O)[N-]C(=O)C=C(CC)CC	REAL250004880351	0	35	-1.0	-50.48	306.88	3.87	-46.61
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004880352	0	31	-1.0	-51.81	291.17	2.39	-49.42
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(C)=C1	REAL250004880353	0	32	-1.0	-49.89	310.17	4.64	-45.25
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004880354	0	38	-1.0	-49.74	320.44	4.37	-45.37
C#CCCCS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004880355	0	36	-1.0	-52.27	312.42	4.35	-47.92
C#CCCCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004880356	0	30	-1.0	-45.99	281.90	2.72	-43.27
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004880357	0	31	-1.0	-54.96	293.13	1.95	-53.01
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004880357	1	31	-1.0	-54.96	293.13	1.95	-53.01
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004880358	0	36	-1.0	-47.75	316.83	4.06	-43.69
C#CCCCS(=O)(=O)[N-]C(=O)CC(OCC)C(C)C	REAL250004880359	0	41	-1.0	-51.82	346.25	3.84	-47.98
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004880360	0	32	-1.0	-55.25	300.18	2.94	-52.31
C#CCCCS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004880361	0	34	-1.0	-47.09	308.91	2.46	-44.63
C#CCCCS(=O)(=O)[N-]C(=O)C(CC=C)CC=C	REAL250004880362	0	36	-1.0	-49.10	318.14	4.79	-44.31
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004880363	0	33	-1.0	-53.48	317.59	4.79	-48.69
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(CC)O1	REAL250004880364	0	36	-1.0	-55.23	315.35	3.18	-52.05
C#CCCCS(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004880365	0	38	-1.0	-50.78	312.77	4.84	-45.94
C#CCCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004880366	0	41	-1.0	-50.79	332.06	4.87	-45.92
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004880367	0	32	-1.0	-59.74	299.60	4.23	-55.51
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1CC	REAL250004880368	0	34	-1.0	-55.85	304.58	2.96	-52.89
C#CCCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004880369	0	36	-1.0	-49.34	315.27	5.15	-44.19
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1CC	REAL250004880370	0	36	-1.0	-50.29	331.43	3.16	-47.13
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004880371	0	31	-1.0	-56.80	292.03	2.30	-54.50
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004880372	0	32	-1.0	-52.71	299.79	3.09	-49.62
C#CCCCS(=O)(=O)[N-]C(=O)C(CCC)C(C)C	REAL250004880373	0	40	-1.0	-49.89	328.44	4.82	-45.07
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004880374	0	35	-1.0	-49.99	321.72	4.88	-45.11
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004880375	0	36	-1.0	-55.65	319.34	4.89	-50.76
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1C	REAL250004880376	0	32	-1.0	-49.82	307.50	4.68	-45.14
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OCC	REAL250004880377	0	35	-1.0	-58.64	321.61	2.27	-56.37
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004880378	0	32	-1.0	-58.05	299.76	1.36	-56.69
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)N=C1	REAL250004880379	0	35	-1.0	-48.76	323.70	1.20	-47.56
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C(C)C)CC1	REAL250004880380	0	44	-1.0	-50.53	355.19	5.43	-45.10
C#CCCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004880381	0	36	-1.0	-58.49	325.44	2.72	-55.77
C#CCCCS(=O)(=O)[N-]C(=O)C(CCC)CCC	REAL250004880382	0	40	-1.0	-49.54	334.63	5.25	-44.29
C#CCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004880383	0	41	-1.0	-48.49	324.90	4.56	-43.93
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004880384	0	35	-1.0	-48.25	309.14	1.55	-46.70
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004880385	0	39	-1.0	-49.20	324.52	2.44	-46.76
C#CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004880386	0	29	-1.0	-51.62	277.87	2.27	-49.35
C#CCCCS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004880387	0	31	-1.0	-50.19	300.84	3.19	-47.00
C#CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)OCC)CC1	REAL250004880388	0	35	-1.0	-49.74	322.04	3.79	-45.95
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004880389	0	32	-1.0	-51.13	297.66	2.93	-48.20
C#CCCCS(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004880390	0	36	-1.0	-51.50	323.68	2.18	-49.32
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=N1	REAL250004880391	0	34	-1.0	-53.39	317.17	1.37	-52.02
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004880392	0	32	-1.0	-47.82	297.17	4.24	-43.58
C#CCCCS(=O)(=O)[N-]C(=O)C(CC)SC	REAL250004880393	0	32	-1.0	-48.16	299.38	2.97	-45.19
C#CCCCS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004880394	0	36	-1.0	-53.64	314.30	3.17	-50.47
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004880395	0	33	-1.0	-53.98	291.37	2.41	-51.57
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004880396	0	30	-1.0	-48.97	295.80	-1.69	-50.66
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004880397	0	37	-1.0	-50.99	329.83	3.59	-47.40
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CC1	REAL250004880398	0	44	-1.0	-50.03	350.94	5.26	-44.77
C#CCCCS(=O)(=O)[N-]C(=O)COC(C)CC	REAL250004880399	0	35	-1.0	-52.70	312.73	2.91	-49.79
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1C	REAL250004880400	0	32	-1.0	-48.08	307.49	4.69	-43.39
C#CCCCS(=O)(=O)[N-]C(=O)CC1CCCCC1(C)C	REAL250004880401	0	44	-1.0	-50.50	343.68	5.00	-45.50
C#CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004880402	0	36	-1.0	-54.92	318.17	2.85	-52.07
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004880403	0	31	-1.0	-55.91	299.44	1.84	-54.07
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CS1	REAL250004880404	0	31	-1.0	-50.49	299.38	1.90	-48.59
C#CCCCS(=O)(=O)[N-]C(=O)CCCC1=CSC=C1	REAL250004880405	0	35	-1.0	-49.98	330.00	4.64	-45.34
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004880406	0	34	-1.0	-64.67	315.99	3.96	-60.71
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004880407	0	34	-1.0	-52.88	317.47	4.05	-48.83
C#CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004880408	0	36	-1.0	-53.16	305.64	3.95	-49.21
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004880409	0	35	-1.0	-52.45	319.77	3.40	-49.05
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004880410	0	35	-1.0	-51.52	319.68	3.80	-47.72
C#CCCCS(=O)(=O)[N-]C(=O)[C@H](OC)C1=CC=CC=C1	REAL250004880411	0	36	-1.0	-54.77	329.26	4.19	-50.58
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004880412	0	33	-1.0	-52.87	300.12	3.44	-49.43
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004880413	0	35	-1.0	-50.96	296.25	3.49	-47.47
C#CCCCS(=O)(=O)[N-]C(=O)CCCCC(C)CC	REAL250004880414	0	43	-1.0	-49.00	358.91	5.42	-43.58
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)ON=C1C	REAL250004880415	0	35	-1.0	-50.32	327.56	3.89	-46.43
C#CCCCS(=O)(=O)[N-]C(=O)COCCCOC	REAL250004880416	0	36	-1.0	-53.63	326.86	1.24	-52.39
C#CCCCS(=O)(=O)[N-]C(=O)C(CC)CCCCC	REAL250004880417	0	43	-1.0	-49.13	356.13	6.04	-43.09
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004880418	0	28	-1.0	-53.49	287.45	2.07	-51.42
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004880419	0	37	-1.0	-49.68	318.25	3.25	-46.43
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004880420	0	29	-1.0	-53.27	291.92	1.41	-51.86
C#CCCCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004880421	0	35	-1.0	-53.00	305.99	2.50	-50.50
C#CCCCS(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004880422	0	35	-1.0	-49.53	325.01	4.95	-44.58
C#CCCCS(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004880423	0	38	-1.0	-49.28	330.96	2.27	-47.01
C#CCCCS(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004880424	0	37	-1.0	-51.59	327.93	4.38	-47.21
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(SC)=C1	REAL250004880425	0	32	-1.0	-51.60	313.40	2.93	-48.67
C#CCCCS(=O)(=O)[N-]C(=O)CC(CCC)CCC	REAL250004880426	0	43	-1.0	-49.75	354.88	5.29	-44.46
C#CCCCS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004880427	0	31	-1.0	-49.62	298.24	3.08	-46.54
C#CCCCS(=O)(=O)[N-]C(=O)C=C(CCC)CCC	REAL250004880428	0	41	-1.0	-50.67	349.87	5.42	-45.25
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004880429	0	37	-1.0	-51.07	320.92	3.30	-47.77
C#CCCCS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004880430	0	34	-1.0	-48.64	307.99	3.83	-44.81
C#CCCCS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004880431	0	35	-1.0	-50.50	319.58	3.69	-46.81
C#CCCCCC(=O)[N-]S(=O)(=O)CCCC#C	REAL250004880432	0	33	-1.0	-49.07	307.39	3.99	-45.08
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004880433	0	33	-1.0	-46.68	302.96	2.10	-44.58
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004880434	0	28	-1.0	-50.79	269.83	-1.27	-52.06
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004880435	0	31	-1.0	-51.49	291.83	-0.53	-52.02
C#CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004880436	0	38	-1.0	-51.43	331.21	5.17	-46.26
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1CC	REAL250004880437	0	35	-1.0	-54.67	318.76	2.53	-52.14
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)N=C1	REAL250004880438	0	38	-1.0	-53.44	337.09	3.25	-50.19
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004880439	0	25	-1.0	-42.99	268.94	2.32	-40.67
C#CCCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004880440	0	36	-1.0	-60.41	328.00	1.41	-59.00
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004880441	0	34	-1.0	-49.46	313.35	3.15	-46.31
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OCC	REAL250004880442	0	37	-1.0	-56.96	331.06	4.05	-52.91
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1F	REAL250004880443	0	33	-1.0	-62.16	308.58	2.90	-59.26
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004880444	0	41	-1.0	-51.59	333.26	4.57	-47.02
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004880445	0	33	0.0	-67.37	305.44	5.44	-61.93
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004880445	1	33	0.0	-67.37	305.44	5.44	-61.93
C#CCCCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004880446	0	33	-1.0	-46.56	307.17	-0.86	-47.42
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004880447	0	34	-1.0	-48.48	313.40	3.17	-45.31
C#CCCCS(=O)(=O)[N-]C(=O)CCOCC#C	REAL250004880448	0	31	-1.0	-48.10	298.42	1.73	-46.37
C#CCCCS(=O)(=O)[N-]C(=O)CC(OCC)C(=C)C	REAL250004880449	0	39	-1.0	-51.55	344.76	3.83	-47.72
C#CCCCS(=O)(=O)[N-]C(=O)C(C)C(CC)CC	REAL250004880450	0	40	-1.0	-48.26	322.58	4.22	-44.04
C#CCCCS(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1	REAL250004880451	0	38	-1.0	-51.75	338.79	3.12	-48.63
C#CCCCS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004880452	0	36	-1.0	-50.75	311.52	2.05	-48.70
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004880453	0	35	-1.0	-50.88	301.81	3.66	-47.22
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N(C)N=C1	REAL250004880454	0	36	-1.0	-56.02	328.87	2.92	-53.10
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(CC)O1	REAL250004880455	0	36	-1.0	-53.33	333.08	4.43	-48.90
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004880456	0	36	-1.0	-53.01	324.19	3.35	-49.66
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004880457	0	31	-1.0	-45.87	295.16	2.53	-43.34
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004880457	1	31	-1.0	-45.87	295.16	2.53	-43.34
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004880458	0	30	-1.0	-47.78	289.64	0.11	-47.67
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004880459	0	27	-1.0	-46.68	264.65	1.57	-45.11
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)S1	REAL250004880460	0	35	-1.0	-53.35	328.76	4.63	-48.72
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004881461	0	37	-1.0	-56.10	321.34	3.58	-52.52
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004881462	0	41	-1.0	-50.27	330.30	4.76	-45.51
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004881463	0	33	-1.0	-56.90	302.27	4.90	-52.00
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004881464	0	29	-1.0	-48.90	274.64	2.84	-46.06
C#CCCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004881465	0	31	-1.0	-59.37	297.14	4.55	-54.82
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004881466	0	29	-1.0	-47.01	292.71	0.93	-46.08
C#CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004881467	0	29	-1.0	-42.33	285.98	1.68	-40.65
C#CCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004881468	0	37	-1.0	-50.51	315.66	2.27	-48.24
C#CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004881469	0	35	-1.0	-51.18	313.12	3.22	-47.96
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004881470	0	39	-1.0	-52.21	332.12	5.09	-47.12
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004881471	0	42	-1.0	-51.83	343.14	5.34	-46.49
C#CCCCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004881472	0	36	-1.0	-51.71	307.34	4.00	-47.71
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004881473	0	34	-1.0	-55.11	308.22	2.81	-52.30
C#CCCCS(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004881474	0	36	-1.0	-48.07	319.58	4.12	-43.95
C#CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004881475	0	36	-1.0	-53.32	309.76	4.43	-48.89
C#CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004881476	0	35	-1.0	-50.81	313.46	4.18	-46.63
C#CCCCS(=O)(=O)[N-]C(=O)C12CCC(OC)(CC1)C2	REAL250004881477	0	40	-1.0	-52.74	336.93	2.75	-49.99
C#CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004881478	0	34	-1.0	-49.04	302.62	3.24	-45.80
C#CCCCS(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004881479	0	39	-1.0	-51.42	340.31	2.95	-48.47
C#CCCCS(=O)(=O)[N-]C(=O)C1=NOC(CC)=C1C	REAL250004881480	0	34	-1.0	-54.67	312.24	2.91	-51.76
C#CCCCS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004881481	0	36	-1.0	-60.18	320.27	2.49	-57.69
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004881481	1	36	-1.0	-50.12	320.49	2.48	-47.64
C#CCCCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004881482	0	31	-1.0	-49.52	295.35	1.26	-48.26
C#CCCCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004881483	0	28	-1.0	-54.94	272.08	3.01	-51.93
C#CCCCS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004881484	0	36	-1.0	-46.46	314.23	-0.11	-46.57
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=C1	REAL250004881485	0	32	-1.0	-52.46	304.32	3.90	-48.56
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004881486	0	38	0.0	-57.49	322.42	3.60	-53.89
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCCC)N=N1	REAL250004881487	0	37	-1.0	-53.28	338.67	2.15	-51.13
C#CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(CCC)=C1	REAL250004881488	0	38	-1.0	-60.23	340.75	3.19	-57.04
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=NN1C	REAL250004881489	0	38	-1.0	-50.16	338.55	3.81	-46.35
C#CCCCS(=O)(=O)[N-]C(=O)C1=NOC(CC(C)C)=C1	REAL250004881490	0	37	-1.0	-53.64	334.99	3.63	-50.01
C#CCCCS(=O)(=O)[N-]C(=O)C1=NOC(C2CC2)=C1C	REAL250004881491	0	35	-1.0	-54.46	322.82	3.71	-50.75
C#CCCCS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004881492	0	36	-1.0	-47.94	312.08	1.98	-45.96
C#CCCCS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004881493	0	34	-1.0	-49.75	300.76	2.94	-46.81
C#CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004881494	0	34	-1.0	-46.24	310.18	3.84	-42.40
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCO[C@H]1C(=C)C	REAL250004881495	0	40	-1.0	-48.40	339.22	3.09	-45.31
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004881496	0	36	-1.0	-45.04	313.69	0.25	-44.79
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004881497	0	34	-1.0	-51.80	305.26	0.22	-51.58
C#CCCCS(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004881498	0	39	-1.0	-48.42	328.00	2.55	-45.87
C#CCCCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004881499	0	26	-1.0	-49.41	274.54	2.07	-47.34
C#CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004881500	0	29	-1.0	-46.75	289.22	3.23	-43.52
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004881501	0	35	-1.0	-52.03	307.33	3.98	-48.05
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004881502	0	35	-1.0	-57.04	320.04	3.75	-53.29
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1C	REAL250004881503	0	34	-1.0	-45.78	313.22	-1.16	-46.94
C#CCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004881504	0	37	-1.0	-48.79	329.89	3.64	-45.15
C#CCCCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004881505	0	34	-1.0	-52.86	294.68	4.08	-48.78
C#CCCCS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004881506	0	36	-1.0	-48.83	322.05	4.43	-44.40
C#CCCCS(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004881507	0	35	-1.0	-60.49	311.58	4.26	-56.23
C#CCCCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004881508	0	33	-1.0	-51.81	299.11	3.87	-47.94
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004881509	0	33	-1.0	-61.74	303.09	3.55	-58.19
C#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1F	REAL250004881510	0	35	-1.0	-57.95	322.18	5.05	-52.90
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004881511	0	41	0.0	-42.27	329.66	4.29	-37.98
C#CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004881511	1	41	0.0	-52.12	335.89	4.12	-48.00
C#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004881512	0	36	-1.0	-52.51	325.03	5.50	-47.01
C#CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004881513	0	28	-1.0	-51.11	273.87	-1.10	-52.21
C#CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004881514	0	35	-1.0	-51.32	314.15	5.03	-46.29
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCOCC1	REAL250004881515	0	33	-1.0	-48.59	292.50	-0.61	-49.20
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC2CCC1C2	REAL250004881516	0	36	-1.0	-49.82	305.30	2.09	-47.73
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CC=C(F)C=C1	REAL250004881517	0	29	-1.0	-46.96	283.31	1.72	-45.24
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CC=CN=C1	REAL250004881518	0	28	-1.0	-49.84	271.88	-0.12	-49.96
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CC=CO1	REAL250004881519	0	26	-1.0	-52.21	259.32	-0.45	-52.66
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881520	0	30	-1.0	-51.79	291.85	0.93	-50.86
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CC=CC=C1F	REAL250004881521	0	29	-1.0	-56.02	281.47	1.72	-54.30
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CC=CC=C1	REAL250004881522	0	29	-1.0	-52.31	276.91	1.66	-50.65
CC(C)CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881523	0	31	-1.0	-47.09	277.49	0.58	-46.51
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCCCC1	REAL250004881524	0	35	-1.0	-48.72	301.45	1.80	-46.92
CCCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881525	0	34	-1.0	-47.43	303.76	1.58	-45.85
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CSC=C1	REAL250004881526	0	26	-1.0	-51.35	268.07	0.52	-50.83
CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C=CO1	REAL250004881527	0	29	-1.0	-51.23	279.25	0.34	-50.89
O=C(CC1C=CCC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881528	0	33	-1.0	-49.18	294.63	1.76	-47.42
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=COC=C1	REAL250004881529	0	26	-1.0	-52.48	259.64	-0.44	-52.92
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCC1	REAL250004881530	0	29	-1.0	-48.75	265.98	0.54	-48.21
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCCC1	REAL250004881531	0	32	-1.0	-48.60	283.05	1.13	-47.47
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881532	0	32	-1.0	-51.12	292.96	2.27	-48.85
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CC=CC(F)=C1	REAL250004881533	0	29	-1.0	-50.44	283.32	1.72	-48.72
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CC=CS1	REAL250004881534	0	26	-1.0	-50.66	268.09	0.58	-50.08
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881535	0	34	-1.0	-45.81	292.46	1.05	-44.76
CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C=NN1C	REAL250004881536	0	32	-1.0	-52.05	296.83	-0.21	-52.26
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=N1	REAL250004881537	0	31	-1.0	-55.74	294.35	0.36	-55.38
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=C1	REAL250004881538	0	32	-1.0	-52.93	298.31	2.31	-50.62
CCOCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881539	0	29	-1.0	-50.30	273.84	-0.53	-50.83
CC(C)=CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881540	0	29	-1.0	-49.53	268.43	0.50	-49.03
CC(C)CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881541	0	34	-1.0	-47.57	299.83	1.31	-46.26
CN1C=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C=N1	REAL250004881542	0	29	-1.0	-51.48	281.31	-0.66	-52.14
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC=CCC1	REAL250004881543	0	33	-1.0	-48.27	293.28	1.69	-46.58
CC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=C(C)O1	REAL250004881544	0	32	-1.0	-51.45	299.55	1.15	-50.30
N#CCSCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881545	0	27	-1.0	-50.85	283.15	0.32	-50.53
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881546	0	30	-1.0	-52.67	280.98	1.51	-51.16
COC(=O)NCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881547	0	30	-1.0	-45.24	288.77	-3.65	-48.89
CSC(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881548	0	29	-1.0	-49.76	280.78	0.26	-49.50
CCSCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881549	0	32	-1.0	-45.95	305.47	1.37	-44.58
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)O1	REAL250004881550	0	32	-1.0	-52.60	302.72	1.16	-51.44
CCC1=NNC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=C1	REAL250004881551	0	32	-1.0	-47.18	301.42	-0.72	-47.90
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1COCCO1	REAL250004881552	0	31	-1.0	-49.75	284.39	-1.48	-51.23
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881553	0	31	-1.0	-46.33	293.38	0.93	-45.40
COCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881554	0	32	-1.0	-49.13	294.44	-0.91	-50.04
CCOC(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881555	0	32	-1.0	-50.83	294.07	0.17	-50.66
CCOCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881556	0	35	-1.0	-49.12	316.29	0.05	-49.07
CC(C)OCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881557	0	35	-1.0	-46.43	315.07	0.03	-46.40
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881558	0	30	-1.0	-56.50	282.26	0.11	-56.39
O=C(COCC1CC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881559	0	33	-1.0	-50.71	305.51	1.05	-49.66
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C=C1	REAL250004881560	0	32	-1.0	-52.43	298.30	2.33	-50.10
O=C(CC1CCCC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881561	0	35	-1.0	-48.09	302.47	1.85	-46.24
CC1CC1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881562	0	29	-1.0	-49.60	271.16	0.72	-48.88
CCC(CC)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881563	0	34	-1.0	-47.26	294.07	1.77	-45.49
CCCCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881564	0	37	-1.0	-47.31	325.26	2.36	-44.95
CC(=O)NCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881565	0	32	-1.0	-54.77	300.08	-2.43	-57.20
O=C(CC1CCCO1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881566	0	33	-1.0	-52.97	295.37	0.26	-52.71
CCOC1CC1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881567	0	33	-1.0	-47.69	305.36	-0.06	-47.75
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881568	0	30	-1.0	-44.62	283.30	0.26	-44.36
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881569	0	32	-1.0	-47.09	298.49	-2.22	-49.31
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)O1	REAL250004881570	0	29	-1.0	-52.78	281.22	0.38	-52.40
C=CCSCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881571	0	30	-1.0	-48.91	296.61	1.13	-47.78
CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)OC=C1	REAL250004881572	0	29	-1.0	-52.46	277.22	0.20	-52.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)N1C	REAL250004881573	0	33	-1.0	-53.08	300.29	1.99	-51.09
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881574	0	32	-1.0	-47.88	301.43	1.15	-46.73
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881575	0	32	-1.0	-47.76	301.67	0.22	-47.54
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881576	0	32	-1.0	-55.76	296.86	-0.68	-56.44
CC(C)SCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881577	0	32	-1.0	-49.14	302.07	1.20	-47.94
CSCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881578	0	26	-1.0	-48.78	262.33	-0.32	-49.10
CCC(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881579	0	31	-1.0	-48.04	277.94	0.55	-47.49
CSCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881580	0	29	-1.0	-45.74	284.00	0.49	-45.25
CC(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881581	0	31	-1.0	-48.14	279.70	0.46	-47.68
CCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881582	0	31	-1.0	-47.52	282.27	0.80	-46.72
O=C(CC1CC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881583	0	29	-1.0	-48.00	270.19	0.79	-47.21
CCCSCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881584	0	32	-1.0	-48.68	305.29	1.37	-47.31
CC(=CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CC1	REAL250004881585	0	33	-1.0	-49.46	296.87	1.96	-47.50
O=C(C=C1CCCC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881586	0	33	-1.0	-50.95	294.68	1.83	-49.12
COC(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881587	0	29	-1.0	-50.48	271.97	-0.74	-51.22
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=C1	REAL250004881588	0	32	-1.0	-48.59	297.78	0.39	-48.20
CCOC(CC)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881589	0	35	-1.0	-49.64	315.10	1.03	-48.61
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881590	0	35	-1.0	-49.08	311.78	2.06	-47.02
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881591	0	28	-1.0	-62.32	280.80	-3.65	-65.97
COC(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881592	0	29	-1.0	-50.48	271.97	-0.74	-51.22
CC(CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CC1	REAL250004881593	0	35	-1.0	-47.18	307.15	2.03	-45.15
CC(C)OCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881594	0	32	-1.0	-50.64	294.12	0.21	-50.43
C=CCCOCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881595	0	33	-1.0	-49.97	308.15	0.84	-49.13
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CNC(=O)C1	REAL250004881596	0	30	-1.0	-45.36	279.81	-3.17	-48.53
CCCOCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881597	0	32	-1.0	-50.22	295.34	0.27	-49.95
COCCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881598	0	35	-1.0	-47.23	315.94	-0.13	-47.36
CCC(OC)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881599	0	32	-1.0	-49.22	293.36	0.06	-49.16
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881600	0	29	-1.0	-47.87	275.84	-0.19	-48.06
CN1C=C(CC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C=N1	REAL250004881601	0	32	-1.0	-50.92	302.09	0.03	-50.89
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881602	0	34	-1.0	-48.92	293.92	0.94	-47.98
COC(C)CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881603	0	32	-1.0	-49.18	292.08	-0.20	-49.38
CCCC(C)CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881604	0	37	-1.0	-47.01	317.22	2.00	-45.01
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCCOC1	REAL250004881605	0	33	-1.0	-46.97	292.44	-0.58	-47.55
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CSC=N1	REAL250004881606	0	25	-1.0	-54.32	262.61	-1.53	-55.85
CCC=C(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881607	0	32	-1.0	-50.63	289.67	1.38	-49.25
CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)N=CO1	REAL250004881608	0	28	-1.0	-53.21	273.73	-3.10	-56.31
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCCC1	REAL250004881609	0	35	-1.0	-49.41	301.66	1.65	-47.76
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=COC=N1	REAL250004881610	0	25	-1.0	-53.23	254.16	-3.92	-57.15
O=C(CC1=CCCCC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881611	0	36	-1.0	-48.68	315.17	2.46	-46.22
COCC(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881612	0	32	-1.0	-46.23	292.65	-0.99	-47.22
C=CCOCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881613	0	30	-1.0	-50.62	286.75	0.05	-50.57
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881614	0	32	-1.0	-52.23	299.44	-0.07	-52.30
CCN1C=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C=N1	REAL250004881615	0	32	-1.0	-51.51	302.83	0.22	-51.29
CCCCOCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881616	0	35	-1.0	-50.10	316.84	1.05	-49.05
CSCC(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881617	0	32	-1.0	-46.07	302.41	1.05	-45.02
C=CCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881618	0	29	-1.0	-47.18	273.58	0.58	-46.60
O=C(CCC1CC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881619	0	32	-1.0	-47.50	292.38	1.59	-45.91
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881620	0	34	-1.0	-47.26	293.84	1.08	-46.18
CC(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C(C)(C)C	REAL250004881621	0	37	-1.0	-46.34	305.73	1.39	-44.95
COC(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881622	0	32	-1.0	-51.55	285.72	-0.34	-51.89
CCCC(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881623	0	34	-1.0	-48.18	299.44	1.31	-46.87
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881624	0	37	-1.0	-47.75	316.00	1.70	-46.05
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC=CC1	REAL250004881625	0	30	-1.0	-48.21	274.81	1.03	-47.18
O=C(CC1CCOC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881626	0	33	-1.0	-47.60	293.49	-0.72	-48.32
CC(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1=CC=CO1	REAL250004881627	0	32	-1.0	-51.12	300.12	1.44	-49.68
O=C(CC1CCC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881628	0	32	-1.0	-48.12	287.18	1.31	-46.81
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881629	0	37	-1.0	-45.99	306.69	1.53	-44.46
CCC=CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881630	0	29	-1.0	-49.72	273.94	0.63	-49.09
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881631	0	31	-1.0	-49.12	288.11	0.51	-48.61
CCC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250004881632	0	32	-1.0	-50.11	292.00	1.26	-48.85
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)O1	REAL250004881633	0	32	-1.0	-53.20	299.13	1.03	-52.17
O=C(CCC1CCC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881634	0	35	-1.0	-47.71	309.00	2.10	-45.61
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=COCC1	REAL250004881635	0	28	-1.0	-49.98	267.03	-0.88	-50.86
CC(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CC1	REAL250004881636	0	32	-1.0	-47.58	289.76	1.37	-46.21
O=C(CCC1=COC=C1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881637	0	32	-1.0	-48.79	301.42	1.00	-47.79
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881638	0	31	-1.0	-54.41	288.78	0.39	-54.02
CCC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCC1	REAL250004881639	0	35	-1.0	-50.00	303.01	1.56	-48.44
CCOCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881640	0	32	-1.0	-46.16	294.80	-0.71	-46.87
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCC1	REAL250004881641	0	32	-1.0	-49.49	284.53	1.10	-48.39
C=CCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881642	0	32	-1.0	-47.45	295.08	1.36	-46.09
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC12CCCC2	REAL250004881643	0	36	-1.0	-49.89	312.29	2.51	-47.38
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC(F)(F)C1	REAL250004881644	0	29	-1.0	-44.03	279.25	0.71	-43.32
CCCC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250004881645	0	35	-1.0	-50.42	313.67	1.99	-48.43
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CCCC1	REAL250004881646	0	30	-1.0	-51.26	277.31	1.17	-50.09
CN1C=CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=C1	REAL250004881647	0	30	-1.0	-56.69	286.08	1.18	-55.51
O=C(C=C1CCC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881648	0	30	-1.0	-51.10	278.44	1.24	-49.86
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCCO1	REAL250004881649	0	33	-1.0	-50.91	293.98	-0.57	-51.48
CCC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)COC1	REAL250004881650	0	33	-1.0	-49.49	294.47	-0.83	-50.32
COCC(C)CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881651	0	35	-1.0	-48.25	310.44	-0.31	-48.56
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881652	0	31	-1.0	-48.82	294.12	0.45	-48.37
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881653	0	31	-1.0	-48.93	288.15	0.46	-48.47
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881654	0	35	-1.0	-49.49	303.46	1.77	-47.72
CC=C(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881655	0	29	-1.0	-50.69	269.70	0.63	-50.06
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC12CCC2	REAL250004881656	0	33	-1.0	-49.79	297.11	1.97	-47.82
CCC(CC)CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881657	0	37	-1.0	-47.67	313.76	1.85	-45.82
CCC(=CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1)CC	REAL250004881658	0	35	-1.0	-48.70	309.04	1.97	-46.73
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=C1	REAL250004881659	0	31	-1.0	-50.18	293.33	0.52	-49.66
CC1CCC(=CC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250004881660	0	36	-1.0	-50.63	315.54	2.46	-48.17
CC(C)C1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250004881661	0	35	-1.0	-50.59	305.12	1.62	-48.97
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCSC1	REAL250004881662	0	30	-1.0	-44.48	282.12	0.85	-43.63
CC1CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250004881663	0	32	-1.0	-48.93	287.00	1.19	-47.74
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250004881664	0	29	-1.0	-49.40	269.49	0.72	-48.68
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=C1	REAL250004881665	0	32	-1.0	-53.68	302.34	1.04	-52.64
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881666	0	36	-1.0	-46.97	320.30	2.90	-44.07
CSC=CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881667	0	27	-1.0	-48.97	274.92	0.16	-48.81
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C(C1CC1)C1CC1	REAL250004881668	0	36	-1.0	-47.11	317.44	3.27	-43.84
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881669	0	32	-1.0	-48.66	286.38	1.18	-47.48
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)N=C1	REAL250004881670	0	31	-1.0	-55.04	294.20	0.40	-54.64
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)O1	REAL250004881671	0	32	-1.0	-51.18	301.95	1.20	-49.98
COCC(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881672	0	35	-1.0	-46.55	311.30	-0.34	-46.89
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881673	0	29	-1.0	-50.16	280.04	0.38	-49.78
CSC(C)CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881674	0	32	-1.0	-49.28	299.83	1.04	-48.24
CCC(SC)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881675	0	32	-1.0	-46.52	302.88	1.00	-45.52
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCCCO1	REAL250004881676	0	33	-1.0	-51.84	293.53	0.52	-51.32
CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCC1	REAL250004881677	0	33	-1.0	-51.27	295.55	1.82	-49.45
CCC(C)OCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881678	0	35	-1.0	-50.86	314.88	1.01	-49.85
CC1(C)CC1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881679	0	32	-1.0	-48.69	286.39	1.20	-47.49
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C12CCC(CC1)C2	REAL250004881680	0	36	-1.0	-50.77	307.79	2.04	-48.73
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)COC1	REAL250004881681	0	30	-1.0	-45.61	276.51	-1.62	-47.23
CC1CCCC1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881682	0	35	-1.0	-49.37	303.08	1.74	-47.63
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881683	0	35	-1.0	-51.07	308.15	0.60	-50.47
C#CCCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881684	0	33	-1.0	-47.59	309.54	2.10	-45.49
COCC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250004881685	0	33	-1.0	-51.72	300.34	0.48	-51.24
CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)OC=N1	REAL250004881686	0	28	-1.0	-49.81	272.01	-3.16	-52.97
CC(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)=C1CCCC1	REAL250004881687	0	36	-1.0	-51.18	312.11	2.60	-48.58
C#CCOCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881688	0	31	-1.0	-47.08	300.58	-0.17	-47.25
CC1CCC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250004881689	0	35	-1.0	-48.75	303.96	1.76	-46.99
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CC=[N+]([O-])C=C1	REAL250004881690	0	29	-1.0	-49.00	284.32	0.27	-48.73
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CN=CN=C1	REAL250004881691	0	27	-1.0	-45.45	266.81	-0.32	-45.77
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881692	0	37	-1.0	-49.33	309.86	1.42	-47.91
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CCOCC1	REAL250004881693	0	31	-1.0	-50.15	283.97	-0.56	-50.71
CC#CCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881694	0	33	-1.0	-49.96	309.87	2.27	-47.69
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCOC1	REAL250004881695	0	33	-1.0	-46.27	292.85	-0.96	-47.23
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1C=CCCC1	REAL250004881696	0	33	-1.0	-48.86	292.91	1.70	-47.16
COC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCC1	REAL250004881697	0	33	-1.0	-48.40	293.88	-0.52	-48.92
CC(=O)NCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881698	0	29	-1.0	-46.70	277.64	-3.06	-49.76
C#CCCCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881699	0	36	-1.0	-49.08	331.04	2.88	-46.20
COC(C)CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881700	0	35	-1.0	-48.69	313.98	-0.14	-48.83
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881701	0	37	-1.0	-47.70	312.01	1.71	-45.99
C=CCC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCC1	REAL250004881702	0	36	-1.0	-48.48	314.76	2.80	-45.68
C#CCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881703	0	30	-1.0	-49.03	288.05	1.32	-47.71
CC1(CC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250004881704	0	32	-1.0	-47.42	290.20	1.25	-46.17
CCC(C)CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881705	0	34	-1.0	-47.14	295.72	1.25	-45.89
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881706	0	29	-1.0	-49.51	271.16	0.71	-48.80
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881707	0	31	-1.0	-52.10	294.33	0.64	-51.46
CC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=CO1	REAL250004881708	0	29	-1.0	-52.57	281.55	0.38	-52.19
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881709	0	29	-1.0	-55.35	278.34	-1.31	-56.66
CC1CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CO1	REAL250004881710	0	33	-1.0	-48.75	294.44	-0.64	-49.39
CC(C)C(F)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881711	0	31	-1.0	-48.28	286.53	0.58	-47.70
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881712	0	32	-1.0	-47.84	297.65	0.66	-47.18
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CCCCCC1	REAL250004881713	0	36	-1.0	-51.49	307.86	2.45	-49.04
O=C(CC1=COC=C1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881714	0	29	-1.0	-49.39	280.02	0.19	-49.20
COC(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C(C)C	REAL250004881715	0	35	-1.0	-49.58	311.08	0.60	-48.98
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1(F)CCCC1	REAL250004881716	0	32	-1.0	-48.39	288.47	1.13	-47.26
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881717	0	29	-1.0	-49.57	271.15	0.70	-48.87
O=C(CC1C=CCCC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881718	0	36	-1.0	-49.37	311.41	2.38	-46.99
CC(=O)CCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881719	0	33	-1.0	-56.23	305.47	0.71	-55.52
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CC=NC=N1	REAL250004881720	0	27	-1.0	-49.81	267.74	-0.46	-50.27
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCC(F)C1	REAL250004881721	0	32	-1.0	-50.19	289.65	1.22	-48.97
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1(F)CCC1	REAL250004881722	0	29	-1.0	-47.88	272.42	0.60	-47.28
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@H]1C[C@@H]1C(F)F	REAL250004881723	0	29	-1.0	-48.65	282.39	0.92	-47.73
CCCCC(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881724	0	37	-1.0	-48.06	320.93	2.09	-45.97
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881725	0	28	-1.0	-44.75	270.85	-1.59	-46.34
COC(C)(C)CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881726	0	35	-1.0	-50.32	301.82	0.36	-49.96
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=NC=CS1	REAL250004881727	0	25	-1.0	-51.01	263.35	-1.40	-52.41
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881728	0	32	-1.0	-40.76	291.75	0.66	-40.10
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881729	0	35	-1.0	-47.68	302.72	-0.47	-48.15
CCC1=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C=CO1	REAL250004881730	0	32	-1.0	-51.44	299.13	1.09	-50.35
CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C=CN1C	REAL250004881731	0	33	-1.0	-56.93	302.09	1.63	-55.30
O=C(CCC(F)F)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881732	0	28	-1.0	-47.03	273.43	0.29	-46.74
CC=C(CC)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881733	0	32	-1.0	-50.70	290.67	1.32	-49.38
O=C(CC1OCCO1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881734	0	31	-1.0	-50.57	286.40	-1.31	-51.88
COC(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CC1	REAL250004881735	0	33	-1.0	-49.53	301.56	0.97	-48.56
CC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=CC=N1	REAL250004881736	0	31	-1.0	-48.98	293.67	0.49	-48.49
CC(C)(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C(F)F	REAL250004881737	0	31	-1.0	-44.96	289.32	0.64	-44.32
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881738	0	33	-1.0	-47.87	293.97	-0.65	-48.52
CSC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250004881739	0	30	-1.0	-48.02	294.28	1.10	-46.92
CCC(C)CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881740	0	37	-1.0	-47.56	318.06	1.97	-45.59
CC1(C)CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250004881741	0	35	-1.0	-48.53	301.08	1.53	-47.00
CC1=COC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=C1C	REAL250004881742	0	32	-1.0	-52.67	298.56	0.87	-51.80
O=C(COC(F)F)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881743	0	26	-1.0	-48.82	263.59	-1.14	-49.96
CN1N=CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=N1	REAL250004881744	0	28	-1.0	-51.00	275.66	-2.31	-53.31
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881745	0	32	-1.0	-53.18	303.50	0.99	-52.19
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC=CCC1	REAL250004881746	0	36	-1.0	-48.07	309.64	2.04	-46.03
O=C(CC1CCC2CC21)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881747	0	36	-1.0	-47.80	310.87	2.53	-45.27
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881748	0	32	-1.0	-49.53	292.56	1.47	-48.06
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC1(F)F	REAL250004881749	0	26	-1.0	-47.73	262.78	0.18	-47.55
CC(C)CCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881750	0	37	-1.0	-47.54	321.33	2.08	-45.46
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=NSC=C1	REAL250004881751	0	25	-1.0	-52.79	261.89	-0.99	-53.78
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881752	0	31	-1.0	-52.75	299.85	0.72	-52.03
CCC(C)=CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881753	0	32	-1.0	-49.24	290.28	1.28	-47.96
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881754	0	32	-1.0	-48.02	288.46	0.85	-47.17
O=C(CSC1CC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881755	0	30	-1.0	-49.00	294.38	1.39	-47.61
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@H]1C[C@@H]1C1CC1	REAL250004881756	0	33	-1.0	-49.72	303.45	2.28	-47.44
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881757	0	35	-1.0	-48.56	308.86	1.55	-47.01
CCC1CC1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881758	0	32	-1.0	-49.52	292.57	1.48	-48.04
CC(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C(C)(F)F	REAL250004881759	0	31	-1.0	-52.88	287.37	0.67	-52.21
N#CCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881760	0	29	-1.0	-51.00	281.62	0.53	-50.47
N#CC1(CC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250004881761	0	30	-1.0	-54.64	287.26	0.84	-53.80
CCCC(OC)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881762	0	35	-1.0	-49.31	314.85	0.83	-48.48
CN1C=CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=N1	REAL250004881763	0	29	-1.0	-58.58	280.76	-0.68	-59.26
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881764	0	35	-1.0	-49.41	314.05	2.24	-47.17
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CN=CS1	REAL250004881765	0	25	-1.0	-49.31	263.05	-1.29	-50.60
O=C(CCCC1CC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881766	0	35	-1.0	-47.58	313.88	2.36	-45.22
CC1CC1CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881767	0	32	-1.0	-48.12	291.59	1.47	-46.65
CN1C=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)N=N1	REAL250004881768	0	28	-1.0	-53.84	276.26	-2.17	-56.01
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881769	0	29	-1.0	-51.29	276.04	1.17	-50.12
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881770	0	33	-1.0	-47.39	303.16	1.54	-45.85
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1(F)CCOC1	REAL250004881771	0	30	-1.0	-46.60	279.46	-1.45	-48.05
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1(CCF)CC1	REAL250004881772	0	32	-1.0	-47.63	298.76	1.38	-46.25
CC(C)(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CC1	REAL250004881773	0	35	-1.0	-49.24	303.24	1.71	-47.53
CC1CC=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250004881774	0	36	-1.0	-50.88	313.48	2.45	-48.43
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)N=N1	REAL250004881775	0	30	-1.0	-54.20	289.42	-0.75	-54.95
CC(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CCC1	REAL250004881776	0	35	-1.0	-48.19	306.13	1.88	-46.31
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881777	0	32	-1.0	-58.72	299.19	-0.04	-58.76
CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)N(C)N=C1	REAL250004881778	0	32	-1.0	-48.01	294.21	0.46	-47.55
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004881779	0	28	-1.0	-44.73	278.74	0.38	-44.35
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC2C=CC1C2	REAL250004881780	0	34	-1.0	-49.12	295.88	1.97	-47.15
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCC2CC2C1	REAL250004881781	0	36	-1.0	-48.52	308.57	2.45	-46.07
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC12CC2	REAL250004881782	0	30	-1.0	-49.84	282.24	1.51	-48.33
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1(F)F	REAL250004881783	0	29	-1.0	-48.68	280.40	0.90	-47.78
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C(F)=C1CCC1	REAL250004881784	0	30	-1.0	-49.61	284.74	1.31	-48.30
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1F	REAL250004881785	0	29	-1.0	-45.66	275.70	0.79	-44.87
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881786	0	35	-1.0	-47.37	304.54	1.37	-46.00
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC2(CCC2)C1	REAL250004881787	0	36	-1.0	-48.95	314.87	2.40	-46.55
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=N1	REAL250004881788	0	32	-1.0	-58.78	302.07	0.16	-58.62
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1(F)CC1	REAL250004881789	0	26	-1.0	-47.75	256.45	0.10	-47.65
O=C(C=CC1CCCC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881790	0	36	-1.0	-49.99	318.18	2.52	-47.47
COC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250004881791	0	30	-1.0	-47.64	279.88	-0.73	-48.37
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCC(=O)C1	REAL250004881792	0	31	-1.0	-46.38	286.29	0.24	-46.14
CN1C=CC(CC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=N1	REAL250004881793	0	32	-1.0	-57.27	301.31	0.00	-57.27
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1(CF)CCC1	REAL250004881794	0	32	-1.0	-51.48	289.85	1.44	-50.04
N#CCCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881795	0	32	-1.0	-48.62	303.12	1.31	-47.31
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1(CF)CC1	REAL250004881796	0	29	-1.0	-51.72	273.68	1.13	-50.59
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1C[C@H]1C1CCC1	REAL250004881797	0	36	-1.0	-50.05	319.45	2.78	-47.27
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@]12C[C@H]1COC2	REAL250004881798	0	31	-1.0	-50.83	286.04	-0.77	-51.60
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881799	0	37	-1.0	-49.03	315.42	1.71	-47.32
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC2CC2C1	REAL250004881800	0	33	-1.0	-48.80	293.52	1.88	-46.92
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCCC2CC21	REAL250004881801	0	36	-1.0	-48.87	308.52	2.36	-46.51
CC1=C(CC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)OC=C1	REAL250004881802	0	32	-1.0	-50.75	300.58	1.02	-49.73
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881803	0	35	-1.0	-49.52	302.74	1.47	-48.05
O=C(COCC(F)F)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881804	0	29	-1.0	-55.56	286.86	-0.22	-55.78
CCCC=CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881805	0	32	-1.0	-49.57	295.44	1.40	-48.17
CC1=COC=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881806	0	29	-1.0	-52.33	278.48	0.21	-52.12
COCC(OC)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881807	0	33	-1.0	-48.47	306.21	-1.50	-49.97
COC1CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250004881808	0	33	-1.0	-48.59	299.39	-0.48	-49.07
CC(CF)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881809	0	28	-1.0	-43.70	265.79	0.03	-43.67
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1COC(=O)N1	REAL250004881810	0	28	-1.0	-47.91	271.69	-4.15	-52.06
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881811	0	32	-1.0	-48.68	301.19	1.82	-46.86
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881811	1	33	0.0	-46.16	304.62	2.32	-43.84
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004881812	0	31	-1.0	-49.11	285.32	-0.60	-49.71
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004881813	0	33	-1.0	-48.74	293.73	1.88	-46.86
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC2(CC2)C1	REAL250004881814	0	33	-1.0	-48.61	298.35	1.93	-46.68
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881815	0	32	-1.0	-52.11	301.26	0.16	-51.95
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881816	0	28	-1.0	-46.85	273.39	-0.43	-47.28
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@H]1CCC(=O)O1	REAL250004881817	0	29	-1.0	-50.95	277.70	0.42	-50.53
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C12CC1CCCC2	REAL250004881818	0	36	-1.0	-51.09	308.86	2.36	-48.73
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881819	0	35	-1.0	-51.89	307.57	0.59	-51.30
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC(C2CC2)C1	REAL250004881820	0	36	-1.0	-49.74	318.05	2.70	-47.04
CC1C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1C1CC1	REAL250004881821	0	36	-1.0	-48.77	317.00	2.77	-46.00
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCCC12CC2	REAL250004881822	0	36	-1.0	-49.97	312.91	2.31	-47.66
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CC=CN=N1	REAL250004881823	0	27	-1.0	-53.88	267.78	-1.35	-55.23
COCC=CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881824	0	30	-1.0	-50.84	286.21	-1.09	-51.93
N#CC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=CO1	REAL250004881825	0	27	-1.0	-45.69	280.45	0.09	-45.60
CC1=CON=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881826	0	28	-1.0	-54.35	272.61	-0.55	-54.90
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881827	0	36	-1.0	-49.95	318.89	2.75	-47.20
CN1N=NC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=N1	REAL250004881828	0	27	-1.0	-53.05	270.58	-2.76	-55.81
CC1=COC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=C1	REAL250004881829	0	29	-1.0	-52.30	281.22	0.25	-52.05
CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)NC=N1	REAL250004881830	0	29	-1.0	-50.06	276.03	-0.43	-50.49
CCCC(CC)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881831	0	37	-1.0	-47.25	315.29	2.58	-44.67
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1C2(CC2)C12CC2	REAL250004881832	0	34	-1.0	-51.25	314.72	3.00	-48.25
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCC=CCC1	REAL250004881833	0	36	-1.0	-48.11	307.47	2.29	-45.82
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881834	0	36	-1.0	-48.10	323.78	3.06	-45.04
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881835	0	35	-1.0	-45.44	301.12	1.44	-44.00
O=C(COC1CC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881836	0	30	-1.0	-51.21	284.21	0.26	-50.95
CC1COC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250004881837	0	33	-1.0	-51.92	295.83	0.30	-51.62
C=C1CCC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250004881838	0	36	-1.0	-48.11	313.81	2.23	-45.88
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1(C2CC2)CCC1	REAL250004881839	0	36	-1.0	-49.35	309.47	2.49	-46.86
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1(C2CC2)CC1	REAL250004881840	0	33	-1.0	-49.06	293.96	2.19	-46.87
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881841	0	36	-1.0	-49.08	311.57	2.13	-46.95
C#CCSCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881842	0	28	-1.0	-50.09	289.57	1.10	-48.99
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=NC=CC=N1	REAL250004881843	0	27	-1.0	-58.49	268.37	-1.03	-59.52
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1C2CCC(=O)C21	REAL250004881844	0	32	-1.0	-47.97	287.62	0.80	-47.17
O=C(CC1=CON=C1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881845	0	28	-1.0	-47.41	274.27	-0.35	-47.76
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@]12C[C@H]1CCC2	REAL250004881846	0	33	-1.0	-51.08	295.23	1.82	-49.26
O=C(CC1CC=CCC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881847	0	36	-1.0	-48.17	311.23	2.39	-45.78
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C=CCC1	REAL250004881848	0	33	-1.0	-49.27	294.67	1.56	-47.71
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881849	0	35	-1.0	-46.37	310.81	1.81	-44.56
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CC=C(F)O1	REAL250004881850	0	26	-1.0	-46.90	265.75	-0.35	-47.25
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC=CC1	REAL250004881851	0	33	-1.0	-48.55	294.43	1.54	-47.01
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881852	0	32	-1.0	-49.51	298.88	-2.43	-51.94
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC2CCCC21	REAL250004881853	0	36	-1.0	-48.72	303.82	2.23	-46.49
CC1(CCC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250004881854	0	35	-1.0	-47.72	308.73	1.95	-45.77
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCC1F	REAL250004881855	0	29	-1.0	-48.12	272.64	0.63	-47.49
COC1(CC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250004881856	0	33	-1.0	-50.18	300.77	-0.46	-50.64
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1C[C@H]1CF	REAL250004881857	0	29	-1.0	-51.73	277.82	0.85	-50.88
CC(C)(CF)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881858	0	31	-1.0	-43.76	284.70	0.54	-43.22
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC=CCO1	REAL250004881859	0	31	-1.0	-51.40	285.34	0.40	-51.00
O=C(CC1CC(F)C1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881860	0	32	-1.0	-46.64	293.73	1.42	-45.22
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881861	0	35	-1.0	-47.58	316.72	2.03	-45.55
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881862	0	27	-1.0	-44.81	270.77	0.45	-44.36
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881863	0	30	-1.0	-49.63	289.87	0.42	-49.21
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881864	0	27	-1.0	-55.64	266.74	0.30	-55.34
C=C(C)CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881865	0	32	-1.0	-47.34	295.19	1.24	-46.10
CCC(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C(C)C	REAL250004881866	0	37	-1.0	-46.69	308.09	1.62	-45.07
CC(=CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C(C)C	REAL250004881867	0	35	-1.0	-49.29	306.83	1.75	-47.54
CC(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)=C1CC1	REAL250004881868	0	30	-1.0	-51.20	284.17	1.59	-49.61
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC(F)C1	REAL250004881869	0	29	-1.0	-46.21	272.61	0.65	-45.56
CCC(F)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881870	0	28	-1.0	-47.23	267.24	0.06	-47.17
CC1CC(C)(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250004881871	0	35	-1.0	-49.82	300.00	1.52	-48.30
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881872	0	33	-1.0	-56.70	304.02	0.87	-55.83
C#CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCCC1	REAL250004881873	0	34	-1.0	-50.26	307.46	2.06	-48.20
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC(C#N)C1	REAL250004881874	0	33	-1.0	-59.58	301.03	1.21	-58.37
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881875	0	32	-1.0	-49.34	299.55	-0.24	-49.58
CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCO1	REAL250004881876	0	31	-1.0	-49.40	283.92	-0.12	-49.52
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881877	0	33	-1.0	-52.63	301.88	2.49	-50.14
NC(=O)CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881878	0	29	-1.0	-49.04	276.95	-3.92	-52.96
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC1F	REAL250004881879	0	26	-1.0	-45.16	256.58	0.14	-45.02
O=C(CN1N=CN=N1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881880	0	27	-1.0	-49.72	269.60	-1.58	-51.30
CC(C)=CCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881881	0	35	-1.0	-47.67	312.95	2.01	-45.66
O=C(C=CC1CC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881882	0	30	-1.0	-50.02	284.83	1.44	-48.58
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C(F)CC1CC1	REAL250004881883	0	32	-1.0	-47.23	298.82	1.62	-45.61
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1COC(=O)N1	REAL250004881884	0	28	-1.0	-47.83	271.66	-4.15	-51.98
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@H]1COC(=O)N1	REAL250004881885	0	28	-1.0	-47.84	271.67	-4.15	-51.99
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881886	0	33	-1.0	-50.94	300.62	2.16	-48.78
O=C(CCOC1CC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881887	0	33	-1.0	-46.26	305.16	0.07	-46.19
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC(F)C1	REAL250004881888	0	32	-1.0	-45.87	291.98	1.19	-44.68
CCSC(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881889	0	32	-1.0	-49.87	302.35	1.14	-48.73
CC(CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C(F)F	REAL250004881890	0	31	-1.0	-45.58	288.44	0.80	-44.78
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881891	0	29	-1.0	-49.51	271.16	0.71	-48.80
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881892	0	34	-1.0	-47.08	304.18	1.31	-45.77
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881893	0	29	-1.0	-45.79	290.60	1.11	-44.68
CCC(CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1)OC	REAL250004881894	0	35	-1.0	-49.66	307.44	0.66	-49.00
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881895	0	35	-1.0	-49.73	311.63	2.02	-47.71
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C12CC(C1)CO2	REAL250004881896	0	31	-1.0	-51.77	283.40	-0.80	-52.57
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1CC=CCC1	REAL250004881897	0	33	-1.0	-48.29	293.27	1.68	-46.61
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881898	0	31	-1.0	-48.26	289.90	0.40	-47.86
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881899	0	30	-1.0	-47.18	288.91	0.25	-46.93
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881900	0	32	-1.0	-42.16	296.73	0.65	-41.51
CC1(F)CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250004881901	0	32	-1.0	-46.18	293.50	1.22	-44.96
CCSCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881902	0	29	-1.0	-48.90	283.80	0.57	-48.33
CC1CCC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)O1	REAL250004881903	0	33	-1.0	-52.57	296.62	0.52	-52.05
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881904	0	33	-1.0	-46.47	305.18	1.40	-45.07
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881905	0	36	-1.0	-48.17	311.10	2.40	-45.77
CC1=CCC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250004881906	0	36	-1.0	-48.47	314.13	2.32	-46.15
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881907	0	33	-1.0	-48.80	292.87	1.93	-46.87
CCC=CC=CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881908	0	33	-1.0	-50.05	309.12	2.06	-47.99
O=C(CC1CC=CC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881909	0	33	-1.0	-48.23	295.31	1.77	-46.46
O=C(CCCCCF)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881910	0	34	-1.0	-48.53	310.35	1.72	-46.81
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC(=O)CO1	REAL250004881911	0	29	-1.0	-49.65	278.14	-1.23	-50.88
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@]12C[C@H]1[C@H](F)C2	REAL250004881912	0	30	-1.0	-52.17	284.83	1.34	-50.83
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881913	0	36	-1.0	-48.14	312.82	2.61	-45.53
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CCCOC1	REAL250004881914	0	31	-1.0	-50.07	283.97	-0.56	-50.63
C=CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCC1	REAL250004881915	0	33	-1.0	-49.82	294.34	1.83	-47.99
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCN3C=NN=N3)C[C@H]12	REAL250004881916	0	33	-1.0	-50.72	297.88	1.84	-48.88
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1COC(=O)O1	REAL250004881917	0	27	-1.0	-49.57	267.88	-0.42	-49.99
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881918	0	29	-1.0	-50.50	272.21	-0.78	-51.28
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004881919	0	33	-1.0	-49.02	292.48	1.77	-47.25
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=C1	REAL250004881920	0	31	-1.0	-55.45	294.24	0.43	-55.02
CC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=NN1C	REAL250004881921	0	32	-1.0	-59.21	300.92	-0.19	-59.40
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881922	0	36	-1.0	-48.29	319.55	2.71	-45.58
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1CC1(F)F	REAL250004881923	0	26	-1.0	-47.72	262.77	0.18	-47.54
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@H]1CC1(F)F	REAL250004881924	0	26	-1.0	-47.92	261.27	0.22	-47.70
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCN3C=NN=N3)C[C@@H]12	REAL250004881925	0	33	-1.0	-51.23	299.25	1.90	-49.33
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1CCC(=O)O1	REAL250004881926	0	29	-1.0	-54.23	277.64	0.46	-53.77
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C(F)C1CCC1	REAL250004881927	0	32	-1.0	-46.95	289.97	1.29	-45.66
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C12CC(C1)OC2	REAL250004881928	0	31	-1.0	-47.75	283.65	-0.95	-48.70
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)[C@H]1C	REAL250004881929	0	32	-1.0	-50.23	290.67	1.34	-48.89
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881930	0	33	-1.0	-50.15	291.45	-0.80	-50.95
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1C[C@@H]1C(F)F	REAL250004881931	0	29	-1.0	-53.66	272.93	0.85	-52.81
N#CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC(=O)C1	REAL250004881932	0	29	-1.0	-43.02	288.11	-0.21	-43.23
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C=CCCC1	REAL250004881933	0	36	-1.0	-48.54	309.55	2.13	-46.41
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1(C2CCC2)CC1	REAL250004881934	0	36	-1.0	-49.74	310.03	2.56	-47.18
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881935	0	34	-1.0	-47.45	304.80	1.34	-46.11
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881936	0	28	-1.0	-53.25	274.25	1.12	-52.13
C#CCOCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881937	0	28	-1.0	-52.28	279.63	-0.00	-52.28
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881938	0	28	-1.0	-50.58	272.64	1.16	-49.42
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@H]1CC(=O)N1	REAL250004881939	0	27	-1.0	-47.57	264.23	-4.02	-51.59
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1C2C3CC1CC32	REAL250004881940	0	34	-1.0	-50.51	296.84	2.20	-48.31
O=C(C=CC1CCC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250004881941	0	33	-1.0	-49.98	301.26	1.97	-48.01
CC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=CN1C	REAL250004881942	0	33	-1.0	-58.75	305.26	1.65	-57.10
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)O1	REAL250004881943	0	28	-1.0	-50.06	276.02	-3.00	-53.06
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C3CC3)C=C12	REAL250004881944	0	29	-1.0	-43.95	275.17	-1.39	-45.34
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=C12	REAL250004881945	0	34	-1.0	-42.30	302.89	-0.80	-43.10
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C3CCC3)C=C12	REAL250004881946	0	32	-1.0	-43.76	291.39	-0.88	-44.64
CCOCC(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004881947	0	32	-1.0	-45.08	299.24	-1.82	-46.90
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004881948	0	32	-1.0	-44.34	294.36	-0.87	-45.21
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C3CC3C)C=C12	REAL250004881949	0	32	-1.0	-44.29	296.55	-0.72	-45.01
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004881950	0	34	-1.0	-43.13	303.33	-0.87	-44.00
CC(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004881951	0	25	-1.0	-42.31	244.35	-2.99	-45.30
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C12	REAL250004881952	0	34	-1.0	-43.40	305.09	-0.98	-44.38
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C12	REAL250004881953	0	31	-1.0	-42.72	285.21	-1.51	-44.23
CCCCC(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004881954	0	34	-1.0	-42.60	307.65	-0.63	-43.23
CCCC(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004881955	0	31	-1.0	-42.46	286.16	-1.41	-43.87
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)CC3CC3)C=C12	REAL250004881956	0	32	-1.0	-42.95	295.59	-0.63	-43.58
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004881957	0	32	-1.0	-45.25	297.60	-2.09	-47.34
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004881958	0	32	-1.0	-45.25	297.60	-2.09	-47.34
C=CCCC(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004881959	0	32	-1.0	-42.23	298.97	-0.85	-43.08
CCC=CC(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004881960	0	32	-1.0	-44.53	299.33	-0.81	-45.34
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004881961	0	32	-1.0	-45.46	295.08	-0.81	-46.27
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C3(C)CC3)C=C12	REAL250004881962	0	32	-1.0	-44.38	294.87	-0.72	-45.10
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]3C[C@H]3C)C=C12	REAL250004881963	0	32	-1.0	-44.30	296.55	-0.72	-45.02
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)[C@H]3C[C@@H]3C)C=C12	REAL250004881964	0	32	-1.0	-44.30	296.56	-0.72	-45.02
CCC(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004881965	0	28	-1.0	-42.33	264.66	-2.17	-44.50
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C3(F)CC3)C=C12	REAL250004881966	0	29	-1.0	-42.46	281.83	-1.34	-43.80
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C3CC3F)C=C12	REAL250004881967	0	29	-1.0	-47.96	281.38	-1.33	-49.29
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]3C[C@H]3C)C=C12	REAL250004881968	0	32	-1.0	-44.30	296.55	-0.72	-45.02
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004881969	0	32	-1.0	-45.25	297.60	-2.08	-47.33
CC(C1=CC=CC(Cl)=C1)S(=O)(=O)[N-]C(=O)C1CC1	REAL250004881970	0	31	-1.0	-49.40	290.02	4.17	-45.23
CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(Cl)=C1	REAL250004881971	0	27	-1.0	-47.63	259.85	2.54	-45.09
CC(C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(Cl)=C1	REAL250004881972	0	33	-1.0	-48.19	300.70	3.98	-44.21
CCCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(Cl)=C1	REAL250004881973	0	33	-1.0	-47.97	301.65	4.10	-43.87
CCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(Cl)=C1	REAL250004881974	0	30	-1.0	-47.58	280.16	3.33	-44.25
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004881975	0	31	-1.0	-55.59	288.43	3.14	-52.45
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1CC1	REAL250004881976	0	31	-1.0	-52.68	278.89	3.63	-49.05
CC(C)CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004881977	0	36	-1.0	-50.79	306.61	4.18	-46.61
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004881978	0	31	-1.0	-56.10	288.74	3.14	-52.96
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004881979	0	34	-1.0	-52.69	295.12	4.12	-48.57
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004881980	0	37	-1.0	-52.82	311.44	4.72	-48.10
CCOCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004881981	0	34	-1.0	-53.79	302.96	3.07	-50.72
CC(C)=CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004881982	0	34	-1.0	-53.36	298.01	4.05	-49.31
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004881983	0	34	-1.0	-53.44	300.20	4.33	-49.11
CSCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004881984	0	31	-1.0	-52.05	291.44	3.28	-48.77
CCC(C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004881985	0	36	-1.0	-51.91	306.98	4.16	-47.75
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004881986	0	36	-1.0	-52.25	308.81	4.04	-48.21
CC(C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004881987	0	33	-1.0	-51.31	288.86	3.53	-47.78
CCCCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004881988	0	36	-1.0	-51.27	311.38	4.39	-46.88
CCCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004881989	0	33	-1.0	-50.95	289.88	3.61	-47.34
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004881990	0	34	-1.0	-51.61	299.31	4.38	-47.23
COC(C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004881991	0	34	-1.0	-54.04	301.26	2.84	-51.20
COC(C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004881992	0	34	-1.0	-54.04	301.26	2.84	-51.20
CCC=C(C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004881993	0	37	-1.0	-54.78	319.34	4.97	-49.81
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004881994	0	30	-1.0	-56.55	283.28	-0.34	-56.89
C=CCCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004881995	0	34	-1.0	-50.88	302.69	4.17	-46.71
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004881996	0	37	-1.0	-51.34	321.49	5.18	-46.16
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004881997	0	35	-1.0	-52.10	303.91	4.62	-47.48
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004881998	0	37	-1.0	-52.05	316.29	4.90	-47.15
CCC=CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004881999	0	34	-1.0	-53.70	302.98	4.23	-49.47
CCC1(C(=O)[N-]S(=O)(=O)C(C)C2=CC=CC=C2F)CC1	REAL250004882000	0	37	-1.0	-54.92	320.51	4.75	-50.17
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004882001	0	33	-1.0	-53.65	296.13	2.71	-50.94
CC(C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F)C1CC1	REAL250004882002	0	37	-1.0	-52.47	318.23	4.93	-47.54
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004882003	0	37	-1.0	-53.54	313.29	4.71	-48.83
C=CCCCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004882004	0	37	-1.0	-51.05	324.19	4.95	-46.10
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004882005	0	35	-1.0	-55.41	306.34	4.76	-50.65
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004882006	0	35	-1.0	-55.19	307.54	4.83	-50.36
CC=C(C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004882007	0	34	-1.0	-54.78	298.74	4.23	-50.55
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004882008	0	37	-1.0	-53.69	315.45	4.79	-48.90
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004882009	0	34	-1.0	-53.31	298.59	4.30	-49.01
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004882010	0	37	-1.0	-52.71	315.50	4.79	-47.92
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004882011	0	37	-1.0	-51.97	314.31	4.91	-47.06
C#CCCCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004882012	0	35	-1.0	-52.69	317.16	4.91	-47.78
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004882013	0	37	-1.0	-51.37	319.54	4.83	-46.54
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004882014	0	34	-1.0	-52.62	299.09	4.43	-48.19
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004882015	0	34	-1.0	-52.63	299.09	4.43	-48.20
CCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004882016	0	30	-1.0	-50.71	268.38	2.85	-47.86
CC=C(CC)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004882017	0	37	-1.0	-55.13	319.72	4.92	-50.21
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004882018	0	37	-1.0	-52.89	320.49	5.19	-47.70
CCC(C)=CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004882019	0	37	-1.0	-53.31	319.60	4.86	-48.45
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004882020	0	37	-1.0	-51.92	317.50	4.47	-47.45
CCC1CC1C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004882021	0	37	-1.0	-53.64	321.60	5.10	-48.54
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004882022	0	34	-1.0	-54.59	310.73	4.13	-50.46
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004882023	0	37	-1.0	-52.00	320.69	5.06	-46.94
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004882024	0	35	-1.0	-53.57	310.89	5.16	-48.41
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004882025	0	31	-1.0	-50.69	285.48	3.71	-46.98
CCCC=CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004882026	0	37	-1.0	-53.40	324.48	5.01	-48.39
CC(CF)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004882027	0	33	-1.0	-46.47	294.65	3.64	-42.83
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004882028	0	32	-1.0	-46.60	298.71	4.18	-42.42
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004882029	0	32	-1.0	-59.92	295.88	3.88	-56.04
C=C(C)CCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004882030	0	37	-1.0	-51.01	324.34	4.84	-46.17
CC(C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F)=C1CC1	REAL250004882031	0	35	-1.0	-55.22	313.28	5.18	-50.04
CCC(F)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004882032	0	33	-1.0	-50.12	296.28	3.69	-46.43
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004882033	0	31	-1.0	-56.90	285.03	3.72	-53.18
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004882034	0	35	-1.0	-53.27	312.75	5.16	-48.11
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004882035	0	34	-1.0	-52.62	299.09	4.43	-48.19
CO[C@H](C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004882036	0	34	-1.0	-54.00	301.32	2.80	-51.20
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004882037	0	37	-1.0	-52.03	310.48	5.02	-47.01
C#CCOCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004882038	0	33	-1.0	-55.78	308.74	3.60	-52.18
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004882039	0	33	-1.0	-54.41	301.74	4.75	-49.66
CC(=O)[N-]S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL250004882040	0	24	-1.0	-45.19	261.40	2.31	-42.88
CCC(=O)[N-]S(=O)(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL250004882041	0	27	-1.0	-45.46	281.71	3.10	-42.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)N=N1	REAL250004882042	0	33	-1.0	-53.25	291.43	-1.41	-54.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCCC2)N=N1	REAL250004882043	0	38	-1.0	-53.37	318.05	1.73	-51.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)N=N1	REAL250004882044	0	36	-1.0	-55.37	304.02	1.30	-54.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)N=N1	REAL250004882045	0	29	-1.0	-51.53	281.46	0.96	-50.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)N=N1	REAL250004882046	0	28	-1.0	-54.63	270.03	-0.89	-55.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)N=N1	REAL250004882047	0	29	-1.0	-52.99	287.67	0.60	-52.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)N=N1	REAL250004882048	0	26	-1.0	-57.19	257.49	-1.22	-58.41
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)SC=C1	REAL250004882049	0	29	-1.0	-55.64	283.15	0.50	-55.14
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)S1	REAL250004882050	0	29	-1.0	-56.44	288.06	0.61	-55.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)N=N1	REAL250004882051	0	30	-1.0	-56.93	290.01	0.17	-56.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)N=N1	REAL250004882052	0	29	-1.0	-61.35	279.62	0.98	-60.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)N=N1	REAL250004882053	0	29	-1.0	-57.48	275.84	0.85	-56.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)N=N1	REAL250004882054	0	31	-1.0	-52.15	276.42	-0.17	-52.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)N=N1	REAL250004882055	0	35	-1.0	-53.89	300.37	1.00	-52.89
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882056	0	34	-1.0	-52.33	302.70	0.78	-51.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)N=N1	REAL250004882057	0	26	-1.0	-56.34	266.98	-0.30	-56.64
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)C=CO1	REAL250004882058	0	29	-1.0	-56.45	276.56	-0.45	-56.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)N=N1	REAL250004882059	0	33	-1.0	-54.75	292.79	1.04	-53.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)N=N1	REAL250004882060	0	26	-1.0	-56.99	257.80	-1.21	-58.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)N=N1	REAL250004882061	0	29	-1.0	-54.13	264.14	-0.21	-54.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)N=N1	REAL250004882062	0	32	-1.0	-53.82	281.26	0.33	-53.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)N=N1	REAL250004882063	0	32	-1.0	-56.67	291.11	1.57	-55.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCCC2)N=N1	REAL250004882064	0	38	-1.0	-52.72	323.91	1.84	-50.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)N=N1	REAL250004882065	0	29	-1.0	-54.97	281.47	0.97	-54.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)N=N1	REAL250004882066	0	26	-1.0	-55.53	267.01	-0.23	-55.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)N=N1	REAL250004882067	0	34	-1.0	-51.16	291.39	0.34	-50.82
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)C=NN1C	REAL250004882068	0	32	-1.0	-56.92	295.00	-0.94	-57.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=N2)N=N1	REAL250004882069	0	31	-1.0	-61.53	292.50	-0.39	-61.92
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=C1	REAL250004882070	0	32	-1.0	-58.09	296.46	1.57	-56.52
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882071	0	29	-1.0	-54.67	272.78	-1.20	-55.87
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882072	0	29	-1.0	-55.14	267.63	-0.24	-55.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)N=N1	REAL250004882073	0	34	-1.0	-52.52	298.77	0.52	-52.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)N=N1	REAL250004882074	0	29	-1.0	-56.22	279.46	-1.43	-57.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)N=N1	REAL250004882075	0	33	-1.0	-53.42	291.48	0.93	-52.49
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=C(C)O1	REAL250004882076	0	32	-1.0	-56.60	297.72	0.41	-56.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC#N)N=N1	REAL250004882077	0	27	-1.0	-54.67	282.08	-0.48	-55.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)N=N1	REAL250004882078	0	30	-1.0	-57.20	279.13	0.74	-56.46
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882079	0	30	-1.0	-49.35	287.70	-4.44	-53.79
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882080	0	29	-1.0	-54.46	279.71	-0.54	-55.00
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882081	0	32	-1.0	-50.76	304.40	0.58	-50.18
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)O1	REAL250004882082	0	32	-1.0	-57.77	300.87	0.40	-57.37
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=C1	REAL250004882083	0	32	-1.0	-51.03	299.58	-1.51	-52.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCCO2)N=N1	REAL250004882084	0	36	-1.0	-54.32	315.35	-0.40	-54.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCO2)N=N1	REAL250004882085	0	31	-1.0	-53.87	283.32	-2.15	-56.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)N=N1	REAL250004882086	0	31	-1.0	-51.32	292.32	0.14	-51.18
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882087	0	32	-1.0	-53.77	293.37	-1.71	-55.48
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882088	0	32	-1.0	-55.14	293.00	-0.50	-55.64
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882089	0	35	-1.0	-53.67	315.23	-0.74	-54.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC(C)C)N=N1	REAL250004882090	0	35	-1.0	-51.17	314.00	-0.76	-51.93
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882091	0	30	-1.0	-61.83	280.42	-0.65	-62.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC2CC2)N=N1	REAL250004882092	0	33	-1.0	-55.30	303.68	0.42	-54.88
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)C=C1	REAL250004882093	0	32	-1.0	-57.54	296.47	1.57	-55.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)N=N1	REAL250004882094	0	35	-1.0	-53.35	301.40	1.09	-52.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)N=N1	REAL250004882095	0	29	-1.0	-52.38	287.42	0.42	-51.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)N=N1	REAL250004882096	0	29	-1.0	-54.75	269.33	-0.05	-54.80
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882097	0	40	-1.0	-51.98	336.01	2.54	-49.44
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882098	0	34	-1.0	-51.88	292.72	1.03	-50.85
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882099	0	37	-1.0	-52.17	324.19	1.57	-50.60
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882100	0	32	-1.0	-58.97	299.01	-3.23	-62.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)N=N1	REAL250004882101	0	33	-1.0	-58.76	293.52	-0.44	-59.20
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882102	0	33	-1.0	-52.36	303.52	-0.83	-53.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)N=N1	REAL250004882103	0	30	-1.0	-48.65	282.20	-0.51	-49.16
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882104	0	32	-1.0	-51.94	297.42	-3.02	-54.96
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)O1	REAL250004882105	0	29	-1.0	-57.81	279.39	-0.39	-58.20
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882106	0	30	-1.0	-53.42	295.54	0.34	-53.08
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)OC=C1	REAL250004882107	0	29	-1.0	-57.73	275.36	-0.53	-58.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)N1C	REAL250004882108	0	33	-1.0	-57.89	298.42	1.21	-56.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)N=N1	REAL250004882109	0	32	-1.0	-52.65	299.59	0.40	-52.25
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882110	0	31	-1.0	-52.35	296.16	-0.36	-52.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CCCC2)N=N1	REAL250004882111	0	36	-1.0	-55.50	316.95	0.89	-54.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)N=N1	REAL250004882112	0	32	-1.0	-52.19	299.83	-0.54	-52.73
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882113	0	32	-1.0	-61.41	296.06	-1.46	-62.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC(C)C)N=N1	REAL250004882114	0	32	-1.0	-53.80	301.00	0.41	-53.39
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882115	0	26	-1.0	-53.33	261.26	-1.11	-54.44
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882116	0	31	-1.0	-52.93	276.87	-0.24	-53.17
CSCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882117	0	29	-1.0	-50.48	282.93	-0.30	-50.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)N=N1	REAL250004882118	0	31	-1.0	-53.17	278.63	-0.35	-53.52
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882119	0	31	-1.0	-52.38	281.20	0.00	-52.38
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882120	0	40	-1.0	-52.15	345.69	2.35	-49.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)N=N1	REAL250004882121	0	29	-1.0	-53.19	268.36	0.04	-53.15
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882122	0	32	-1.0	-53.22	304.23	0.58	-52.64
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1)C1CC1	REAL250004882123	0	33	-1.0	-54.88	295.03	1.24	-53.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)N=N1	REAL250004882124	0	33	-1.0	-56.45	292.86	1.11	-55.34
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882125	0	29	-1.0	-54.83	271.14	-1.45	-56.28
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=C1	REAL250004882126	0	32	-1.0	-52.13	295.94	-0.39	-52.52
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882127	0	35	-1.0	-55.29	314.08	0.34	-54.95
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882128	0	35	-1.0	-54.69	310.71	1.31	-53.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)N=N1	REAL250004882129	0	28	-1.0	-66.93	279.73	-4.50	-71.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OCC2CC2)N=N1	REAL250004882130	0	36	-1.0	-55.79	323.66	1.14	-54.65
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882131	0	29	-1.0	-54.83	271.14	-1.45	-56.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)N=N1	REAL250004882132	0	35	-1.0	-52.52	305.32	1.33	-51.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)C)N=N1	REAL250004882133	0	32	-1.0	-54.94	293.05	-0.46	-55.40
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882134	0	33	-1.0	-54.22	307.08	0.17	-54.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)N=N1	REAL250004882135	0	30	-1.0	-50.16	277.96	-3.91	-54.07
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882136	0	32	-1.0	-54.54	294.27	-0.40	-54.94
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882137	0	35	-1.0	-52.04	314.87	-0.93	-52.97
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882138	0	36	-1.0	-54.96	327.31	0.85	-54.11
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)S1	REAL250004882139	0	28	-1.0	-54.64	283.15	-1.33	-55.97
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882140	0	32	-1.0	-54.71	292.22	-0.62	-55.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)N=N1	REAL250004882141	0	29	-1.0	-50.85	274.75	-1.00	-51.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)N=N1	REAL250004882142	0	32	-1.0	-55.78	300.26	-0.72	-56.50
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882143	0	34	-1.0	-53.93	292.86	0.14	-53.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCCC2)N=N1	REAL250004882144	0	38	-1.0	-53.86	310.38	1.45	-52.41
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882145	0	32	-1.0	-54.54	291.01	-0.91	-55.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCOCC2)N=N1	REAL250004882146	0	36	-1.0	-53.07	304.46	-0.97	-54.04
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882147	0	37	-1.0	-52.19	316.15	1.25	-50.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)CC(C)C)N=N1	REAL250004882148	0	40	-1.0	-52.32	333.31	1.76	-50.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)N=N1	REAL250004882149	0	33	-1.0	-51.88	290.61	-1.35	-53.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)N=N1	REAL250004882150	0	25	-1.0	-59.85	260.77	-2.31	-62.16
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882151	0	32	-1.0	-55.49	289.21	0.64	-54.85
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)N=CO1	REAL250004882152	0	28	-1.0	-58.64	271.88	-3.84	-62.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)N=N1	REAL250004882153	0	35	-1.0	-54.73	300.57	0.85	-53.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)N=N1	REAL250004882154	0	25	-1.0	-58.53	252.31	-4.69	-63.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)N=N1	REAL250004882155	0	36	-1.0	-53.90	313.33	1.71	-52.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(C)(C)C)N=N1	REAL250004882156	0	40	-1.0	-52.66	336.43	1.69	-50.97
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1)C(C)C	REAL250004882157	0	40	-1.0	-52.99	322.07	1.37	-51.62
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882158	0	32	-1.0	-50.83	291.58	-1.78	-52.61
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882159	0	30	-1.0	-54.79	285.68	-0.62	-55.41
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882160	0	32	-1.0	-56.82	297.60	-0.82	-57.64
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)C=N1	REAL250004882161	0	32	-1.0	-56.39	301.75	-0.60	-56.99
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882162	0	35	-1.0	-54.33	315.77	0.39	-53.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCOCC2)N=N1	REAL250004882163	0	36	-1.0	-52.34	308.34	-0.63	-52.97
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882164	0	32	-1.0	-50.85	301.34	0.25	-50.60
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882165	0	29	-1.0	-52.08	272.51	-0.22	-52.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)N=N1	REAL250004882166	0	38	-1.0	-54.63	313.92	1.47	-53.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)N=N1	REAL250004882167	0	32	-1.0	-52.53	290.54	0.84	-51.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)N=N1	REAL250004882168	0	34	-1.0	-52.55	292.77	0.31	-52.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)N=N1	REAL250004882169	0	37	-1.0	-51.86	304.66	0.68	-51.18
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882170	0	32	-1.0	-55.74	284.65	-1.02	-56.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)N=N1	REAL250004882171	0	34	-1.0	-57.93	295.59	-1.06	-58.99
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882172	0	34	-1.0	-53.13	298.37	0.51	-52.62
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)N=NN1C	REAL250004882173	0	31	-1.0	-59.73	290.98	-2.40	-62.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)N=N1	REAL250004882174	0	37	-1.0	-52.72	314.93	0.91	-51.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)N=N1	REAL250004882175	0	30	-1.0	-53.33	272.97	0.27	-53.06
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)N=CO1	REAL250004882176	0	31	-1.0	-59.06	291.80	-3.10	-62.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)N=N1	REAL250004882177	0	33	-1.0	-52.53	291.64	-1.45	-53.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)N=N1	REAL250004882178	0	38	-1.0	-54.60	313.91	1.49	-53.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)N=N1	REAL250004882179	0	32	-1.0	-55.81	298.28	0.68	-55.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)N=N1	REAL250004882180	0	32	-1.0	-53.26	285.34	0.57	-52.69
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882181	0	37	-1.0	-51.34	305.62	0.83	-50.51
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882182	0	29	-1.0	-54.86	272.88	-0.18	-55.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)N=N1	REAL250004882183	0	31	-1.0	-54.11	286.26	-0.20	-54.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)N=N1	REAL250004882184	0	38	-1.0	-54.08	318.41	1.58	-52.50
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CC1	REAL250004882185	0	32	-1.0	-55.61	291.05	0.43	-55.18
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882186	0	29	-1.0	-55.79	283.12	0.44	-55.35
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)O1	REAL250004882187	0	32	-1.0	-58.53	297.28	0.30	-58.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)N=N1	REAL250004882188	0	35	-1.0	-52.66	307.93	1.30	-51.36
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882189	0	36	-1.0	-53.81	328.13	-0.17	-53.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)N=N1	REAL250004882190	0	28	-1.0	-55.19	265.19	-1.64	-56.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)N=N1	REAL250004882191	0	28	-1.0	-47.65	277.83	-0.38	-48.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)N=N1	REAL250004882192	0	32	-1.0	-52.91	287.92	0.64	-52.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)N=N1	REAL250004882193	0	32	-1.0	-53.77	299.58	0.23	-53.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C)N=N1	REAL250004882194	0	40	-1.0	-53.17	326.70	1.47	-51.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)N=N1	REAL250004882195	0	31	-1.0	-60.41	286.94	-0.33	-60.74
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCC1	REAL250004882196	0	35	-1.0	-55.58	301.93	0.76	-54.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)N=N1	REAL250004882197	0	38	-1.0	-55.14	319.97	1.62	-53.52
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882198	0	32	-1.0	-50.80	293.73	-1.51	-52.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCOC2)N=N1	REAL250004882199	0	36	-1.0	-53.74	313.65	-0.76	-54.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)N=N1	REAL250004882200	0	32	-1.0	-54.64	283.56	0.26	-54.38
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882201	0	32	-1.0	-52.31	294.01	0.57	-51.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)N=N1	REAL250004882202	0	36	-1.0	-55.50	310.44	1.81	-53.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)N=N1	REAL250004882203	0	29	-1.0	-48.66	277.40	-0.05	-48.71
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CC1	REAL250004882204	0	35	-1.0	-56.08	312.59	1.19	-54.89
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882205	0	40	-1.0	-55.56	324.72	1.10	-54.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)N=N1	REAL250004882206	0	30	-1.0	-56.56	275.47	0.38	-56.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)N=N1	REAL250004882207	0	30	-1.0	-62.58	284.99	0.36	-62.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)N=N1	REAL250004882208	0	30	-1.0	-56.34	276.60	0.50	-55.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCCO2)N=N1	REAL250004882209	0	36	-1.0	-56.68	312.30	0.39	-56.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)N=N1	REAL250004882210	0	33	-1.0	-56.46	292.13	-1.33	-57.79
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)COC1	REAL250004882211	0	33	-1.0	-55.76	292.64	-1.58	-57.34
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882212	0	35	-1.0	-53.14	309.37	-1.06	-54.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)N=N1	REAL250004882213	0	31	-1.0	-53.60	292.27	-0.30	-53.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)N=N1	REAL250004882214	0	33	-1.0	-53.14	296.43	-2.94	-56.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)N=N1	REAL250004882215	0	31	-1.0	-53.84	286.33	-0.24	-54.08
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882216	0	35	-1.0	-54.45	301.62	1.13	-53.32
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882217	0	29	-1.0	-55.82	268.63	-0.18	-56.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)N=N1	REAL250004882218	0	33	-1.0	-55.39	295.25	1.22	-54.17
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882219	0	37	-1.0	-52.96	308.79	1.00	-51.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)N=N1	REAL250004882220	0	28	-1.0	-49.79	276.45	-0.83	-50.62
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCC1	REAL250004882221	0	38	-1.0	-56.34	323.64	1.50	-54.84
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1)CC	REAL250004882222	0	35	-1.0	-54.58	307.97	1.25	-53.33
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=C1	REAL250004882223	0	31	-1.0	-54.80	291.48	-0.24	-55.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)N=N1	REAL250004882224	0	38	-1.0	-53.18	321.18	1.75	-51.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)N=N1	REAL250004882225	0	36	-1.0	-56.01	313.70	1.73	-54.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)N=N1	REAL250004882226	0	35	-1.0	-55.57	302.42	0.91	-54.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCSC2)N=N1	REAL250004882227	0	30	-1.0	-49.35	280.27	0.11	-49.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)N=N1	REAL250004882228	0	31	-1.0	-56.22	292.83	-0.30	-56.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)N=N1	REAL250004882228	1	31	-1.0	-58.34	293.45	-0.69	-59.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)N=N1	REAL250004882229	0	32	-1.0	-53.96	283.89	0.39	-53.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)N=N1	REAL250004882230	0	29	-1.0	-54.55	268.42	-0.09	-54.64
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=C1	REAL250004882231	0	32	-1.0	-58.69	299.01	0.22	-58.47
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882232	0	36	-1.0	-51.32	322.40	1.96	-49.36
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882233	0	27	-1.0	-54.04	273.86	-0.63	-54.67
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)O1	REAL250004882234	0	36	-1.0	-57.13	315.71	0.69	-56.44
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCCC1	REAL250004882235	0	38	-1.0	-54.24	314.17	2.17	-52.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)N=N1	REAL250004882236	0	36	-1.0	-53.66	316.41	2.55	-51.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)N=N1	REAL250004882237	0	32	-1.0	-54.15	284.54	0.49	-53.66
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)N=C1	REAL250004882238	0	31	-1.0	-60.59	292.34	-0.36	-60.95
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)O1	REAL250004882239	0	32	-1.0	-56.05	300.11	0.43	-55.62
CCCC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1)C(C)C	REAL250004882240	0	40	-1.0	-52.09	330.79	2.38	-49.71
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882241	0	40	-1.0	-52.28	335.72	2.55	-49.73
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882242	0	35	-1.0	-51.09	310.23	-1.15	-52.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)N=N1	REAL250004882243	0	29	-1.0	-55.03	278.19	-0.38	-55.41
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882244	0	32	-1.0	-54.97	298.76	0.27	-54.70
COCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CC1	REAL250004882245	0	36	-1.0	-55.38	324.77	-0.51	-55.89
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882246	0	32	-1.0	-54.17	297.24	0.53	-53.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2(C)CCC2)N=N1	REAL250004882247	0	36	-1.0	-56.15	314.62	0.66	-55.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)N=N1	REAL250004882248	0	33	-1.0	-56.54	291.68	-0.12	-56.66
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCC1	REAL250004882249	0	33	-1.0	-56.63	292.44	1.09	-55.54
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882250	0	35	-1.0	-55.28	313.82	0.35	-54.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)N=N1	REAL250004882251	0	32	-1.0	-54.12	284.54	0.50	-53.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)N=N1	REAL250004882252	0	36	-1.0	-56.42	305.95	1.30	-55.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)N=N1	REAL250004882253	0	30	-1.0	-50.41	274.60	-2.37	-52.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)N=N1	REAL250004882254	0	35	-1.0	-54.89	300.73	0.98	-53.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)N=N1	REAL250004882255	0	35	-1.0	-55.50	307.08	-0.07	-55.57
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882256	0	33	-1.0	-52.44	308.48	1.30	-51.14
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CC1	REAL250004882257	0	33	-1.0	-57.77	298.50	-0.28	-58.05
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)OC=N1	REAL250004882258	0	28	-1.0	-54.46	270.14	-3.89	-58.35
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)O1	REAL250004882259	0	31	-1.0	-55.10	292.15	-3.15	-58.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl)N=N1	REAL250004882260	0	25	-1.0	-47.25	270.03	-0.39	-47.64
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1)=C1CCCC1	REAL250004882261	0	36	-1.0	-56.83	310.25	1.88	-54.95
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882262	0	31	-1.0	-51.62	299.51	-0.96	-52.58
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882263	0	40	-1.0	-53.17	324.86	1.43	-51.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOC(C)C2)N=N1	REAL250004882264	0	36	-1.0	-53.12	305.76	-0.70	-53.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)N=N1	REAL250004882265	0	35	-1.0	-54.19	302.20	1.02	-53.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)N=N1	REAL250004882266	0	29	-1.0	-52.21	282.48	-0.50	-52.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)N=N1	REAL250004882267	0	27	-1.0	-49.38	264.97	-1.10	-50.48
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882268	0	37	-1.0	-54.69	308.79	0.62	-54.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)N=N1	REAL250004882269	0	34	-1.0	-58.52	303.91	-0.90	-59.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)N=N1	REAL250004882270	0	31	-1.0	-55.07	282.12	-1.31	-56.38
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CC1	REAL250004882271	0	32	-1.0	-52.14	301.24	0.17	-51.97
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882272	0	33	-1.0	-54.61	308.81	1.48	-53.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)N=N1	REAL250004882273	0	33	-1.0	-51.02	290.88	-1.70	-52.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)N=N1	REAL250004882274	0	33	-1.0	-54.24	291.81	0.89	-53.35
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCC1	REAL250004882275	0	33	-1.0	-54.38	293.37	-1.39	-55.77
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882276	0	29	-1.0	-51.26	276.88	-3.86	-55.12
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882277	0	28	-1.0	-48.94	277.91	-0.98	-49.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)N=N1	REAL250004882278	0	36	-1.0	-56.58	306.43	-0.86	-57.44
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882279	0	36	-1.0	-53.85	329.98	2.08	-51.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)N=N1	REAL250004882280	0	38	-1.0	-54.30	321.07	1.53	-52.77
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882281	0	35	-1.0	-53.93	312.91	-0.93	-54.86
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882282	0	37	-1.0	-52.62	310.78	0.95	-51.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)N2C)N=N1	REAL250004882283	0	33	-1.0	-53.13	298.48	-1.50	-54.63
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCC1	REAL250004882284	0	36	-1.0	-53.20	313.69	1.99	-51.21
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCC1	REAL250004882285	0	36	-1.0	-56.01	310.64	-0.57	-56.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOC2C)N=N1	REAL250004882286	0	36	-1.0	-56.28	303.82	0.16	-56.12
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882287	0	30	-1.0	-53.72	286.98	0.52	-53.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)N=N1	REAL250004882288	0	32	-1.0	-52.85	288.35	0.54	-52.31
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882289	0	34	-1.0	-52.30	294.66	0.49	-51.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)N=N1	REAL250004882290	0	38	-1.0	-55.19	312.96	1.38	-53.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)N=N1	REAL250004882291	0	29	-1.0	-54.80	269.33	-0.04	-54.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)N=N1	REAL250004882292	0	31	-1.0	-57.32	292.49	-0.12	-57.44
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)C1	REAL250004882293	0	33	-1.0	-53.14	304.59	-1.67	-54.81
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=CO1	REAL250004882294	0	29	-1.0	-56.63	280.47	-0.43	-57.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)N=N1	REAL250004882295	0	29	-1.0	-60.85	276.50	-2.07	-62.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)N=N1	REAL250004882296	0	38	-1.0	-54.50	320.62	1.68	-52.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)N=N1	REAL250004882297	0	33	-1.0	-51.06	292.35	-1.42	-52.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)N=N1	REAL250004882298	0	31	-1.0	-52.67	285.47	-0.24	-52.91
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882299	0	32	-1.0	-51.55	295.82	-0.09	-51.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)N=N1	REAL250004882300	0	36	-1.0	-57.03	306.05	1.69	-55.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)N=N1	REAL250004882301	0	29	-1.0	-54.28	278.18	-0.56	-54.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)N=N1	REAL250004882302	0	31	-1.0	-51.88	293.64	-1.76	-53.64
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1)C(C)C	REAL250004882303	0	35	-1.0	-52.91	307.60	0.54	-52.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCN(C)C2=O)N=N1	REAL250004882304	0	33	-1.0	-58.79	300.13	-1.64	-60.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)N=N1	REAL250004882305	0	38	-1.0	-55.17	316.91	1.34	-53.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)N=N1	REAL250004882306	0	33	-1.0	-49.72	298.44	-3.47	-53.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)N=N1	REAL250004882307	0	32	-1.0	-53.15	287.33	0.36	-52.79
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=CO1	REAL250004882308	0	31	-1.0	-58.22	295.78	-3.19	-61.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)N=N1	REAL250004882309	0	29	-1.0	-54.77	269.32	-0.05	-54.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)N=N1	REAL250004882310	0	36	-1.0	-55.10	309.57	1.67	-53.43
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882311	0	33	-1.0	-60.67	304.29	-0.08	-60.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2C)N=N1	REAL250004882312	0	38	-1.0	-53.75	321.52	1.72	-52.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)N=N1	REAL250004882313	0	27	-1.0	-54.79	265.90	-1.20	-55.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)N=N1	REAL250004882314	0	32	-1.0	-53.62	287.63	0.48	-53.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)N=N1	REAL250004882315	0	29	-1.0	-53.43	271.38	-0.22	-53.65
CCOCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CC1	REAL250004882316	0	36	-1.0	-56.67	317.91	0.74	-55.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2OC(C)CC2C)N=N1	REAL250004882317	0	36	-1.0	-57.81	315.10	0.43	-57.38
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882318	0	40	-1.0	-54.93	330.29	1.38	-53.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)N=N1	REAL250004882319	0	29	-1.0	-55.61	282.43	0.22	-55.39
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882320	0	37	-1.0	-53.00	319.87	1.29	-51.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)N=N1	REAL250004882321	0	28	-1.0	-47.48	269.01	-2.36	-49.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOCC2)N=N1	REAL250004882322	0	36	-1.0	-52.30	302.96	-0.88	-53.18
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882323	0	35	-1.0	-55.71	300.75	-0.27	-55.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)N=N1	REAL250004882324	0	25	-1.0	-56.19	261.50	-2.17	-58.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)N=N1	REAL250004882325	0	32	-1.0	-45.26	290.69	-0.04	-45.30
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882326	0	35	-1.0	-53.13	301.66	-1.26	-54.39
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)C=CO1	REAL250004882327	0	32	-1.0	-56.76	297.28	0.37	-56.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCOC2)N=N1	REAL250004882328	0	36	-1.0	-54.49	308.27	-0.60	-55.09
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)C=CN1C	REAL250004882329	0	33	-1.0	-62.84	299.42	0.87	-61.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOCC2C)N=N1	REAL250004882330	0	36	-1.0	-53.28	307.22	-0.82	-54.10
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=NS1	REAL250004882331	0	28	-1.0	-58.62	281.99	-0.95	-59.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)F)N=N1	REAL250004882332	0	28	-1.0	-51.56	272.36	-0.51	-52.07
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882333	0	32	-1.0	-55.98	289.61	0.51	-55.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)N=N1	REAL250004882334	0	31	-1.0	-55.33	284.55	-1.99	-57.32
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1)C1CC1	REAL250004882335	0	33	-1.0	-54.84	303.29	0.09	-54.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)N=N1	REAL250004882336	0	31	-1.0	-53.13	292.60	-0.32	-53.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)N=N1	REAL250004882337	0	31	-1.0	-49.38	288.26	-0.15	-49.53
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCCC1	REAL250004882338	0	36	-1.0	-54.69	307.77	-0.73	-55.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)N=N1	REAL250004882339	0	33	-1.0	-52.75	292.14	-1.38	-54.13
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CC1	REAL250004882340	0	30	-1.0	-52.80	292.59	0.41	-52.39
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882341	0	37	-1.0	-52.52	317.00	1.17	-51.35
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882342	0	36	-1.0	-54.19	308.96	-0.71	-54.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2C)N=N1	REAL250004882343	0	33	-1.0	-53.43	302.56	-1.19	-54.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)N=N1	REAL250004882344	0	35	-1.0	-54.25	304.45	0.89	-53.36
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=CS1	REAL250004882345	0	29	-1.0	-56.90	288.08	0.56	-56.34
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=C1C	REAL250004882346	0	32	-1.0	-57.87	296.74	0.15	-57.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(F)F)N=N1	REAL250004882347	0	26	-1.0	-53.08	262.52	-1.80	-54.88
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCC1	REAL250004882348	0	36	-1.0	-58.13	313.88	-0.06	-58.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)N=N1	REAL250004882349	0	28	-1.0	-55.66	273.82	-3.08	-58.74
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882350	0	32	-1.0	-58.82	301.65	0.22	-58.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)N=N1	REAL250004882351	0	36	-1.0	-53.57	308.59	1.25	-52.32
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)C=CS1	REAL250004882352	0	29	-1.0	-55.96	284.36	0.54	-55.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)N=N1	REAL250004882353	0	36	-1.0	-53.10	309.79	1.77	-51.33
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882354	0	32	-1.0	-54.73	290.73	0.72	-54.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)N=N1	REAL250004882355	0	26	-1.0	-51.83	260.95	-0.56	-52.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)N=N1	REAL250004882356	0	38	-1.0	-55.22	316.49	1.38	-53.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC(F)F)N=N1	REAL250004882357	0	26	-1.0	-51.68	274.42	-0.71	-52.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)N=N1	REAL250004882358	0	38	-1.0	-54.69	331.47	2.05	-52.64
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882359	0	34	-1.0	-54.53	304.91	-0.89	-55.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(C)C)N=N1	REAL250004882360	0	37	-1.0	-52.51	320.26	1.29	-51.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)N=N1	REAL250004882361	0	25	-1.0	-58.21	260.05	-1.77	-59.98
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882362	0	38	-1.0	-55.61	316.70	1.56	-54.05
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882363	0	31	-1.0	-56.85	298.78	0.04	-56.81
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882364	0	32	-1.0	-54.78	289.21	0.53	-54.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)N=N1	REAL250004882365	0	34	-1.0	-55.48	307.89	-0.86	-56.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)N=N1	REAL250004882366	0	38	-1.0	-55.17	314.24	1.73	-53.44
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882367	0	32	-1.0	-52.92	287.39	0.05	-52.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC2CC2)N=N1	REAL250004882368	0	30	-1.0	-53.72	292.54	0.64	-53.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)N=N1	REAL250004882369	0	33	-1.0	-54.90	301.62	1.52	-53.38
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=N1	REAL250004882370	0	31	-1.0	-55.91	295.63	-2.24	-58.15
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882371	0	35	-1.0	-53.57	307.79	0.75	-52.82
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882372	0	32	-1.0	-54.18	285.26	0.72	-53.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)N=N1	REAL250004882373	0	31	-1.0	-57.48	286.30	-0.10	-57.58
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882374	0	31	-1.0	-47.60	290.82	-1.50	-49.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC#N)N=N1	REAL250004882375	0	29	-1.0	-55.27	280.55	-0.26	-55.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)N=N1	REAL250004882376	0	33	-1.0	-54.32	298.89	1.17	-53.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)N=N1	REAL250004882377	0	30	-1.0	-61.31	285.40	0.12	-61.19
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=C1	REAL250004882378	0	29	-1.0	-55.74	288.63	0.43	-55.31
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882379	0	35	-1.0	-55.14	309.32	-0.01	-55.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)N=N1	REAL250004882380	0	29	-1.0	-63.99	278.91	-1.45	-65.44
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882381	0	35	-1.0	-54.54	312.24	1.49	-53.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)N=N1	REAL250004882382	0	25	-1.0	-53.81	261.21	-2.05	-55.86
COC(C)(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1)C1CC1	REAL250004882383	0	36	-1.0	-56.84	305.48	0.93	-55.91
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=C(C)O1	REAL250004882384	0	31	-1.0	-58.98	293.87	-3.11	-62.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)N=N1	REAL250004882385	0	35	-1.0	-52.59	312.04	1.62	-50.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)N=N1	REAL250004882386	0	38	-1.0	-51.16	314.33	1.65	-49.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)N=N1	REAL250004882387	0	32	-1.0	-53.23	289.75	0.71	-52.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)N=N1	REAL250004882388	0	28	-1.0	-58.77	274.42	-2.94	-61.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)N=N1	REAL250004882389	0	29	-1.0	-55.34	274.19	0.41	-54.93
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882390	0	33	-1.0	-52.15	302.09	0.74	-51.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)N=N1	REAL250004882391	0	30	-1.0	-51.57	277.61	-2.20	-53.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)N=N1	REAL250004882392	0	32	-1.0	-52.98	297.69	0.57	-52.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)N=N1	REAL250004882393	0	35	-1.0	-54.79	301.39	0.96	-53.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)N=N1	REAL250004882394	0	38	-1.0	-52.48	315.12	1.59	-50.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCC#N)N=N1	REAL250004882395	0	35	-1.0	-57.19	323.55	1.30	-55.89
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)C1	REAL250004882396	0	36	-1.0	-53.85	319.36	-0.26	-54.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)N=N1	REAL250004882397	0	36	-1.0	-56.15	311.65	1.71	-54.44
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)N=N1	REAL250004882398	0	30	-1.0	-59.26	287.59	-1.50	-60.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)N=N1	REAL250004882399	0	34	-1.0	-58.17	295.61	-1.07	-59.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC(C)C)N=N1	REAL250004882400	0	40	-1.0	-52.14	341.76	2.07	-50.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)N=N1	REAL250004882401	0	36	-1.0	-54.18	305.09	-0.58	-54.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)N=N1	REAL250004882402	0	35	-1.0	-53.68	304.29	1.15	-52.53
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882403	0	32	-1.0	-64.43	297.37	-0.78	-65.21
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882404	0	40	-1.0	-52.31	331.54	2.28	-50.03
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)N(C)N=C1	REAL250004882405	0	32	-1.0	-51.83	292.37	-0.27	-52.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])N=N1	REAL250004882406	0	28	-1.0	-49.43	276.90	-0.37	-49.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)N=N1	REAL250004882407	0	34	-1.0	-54.86	294.16	1.24	-53.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)N=N1	REAL250004882408	0	36	-1.0	-53.81	306.73	1.69	-52.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)N=N1	REAL250004882409	0	30	-1.0	-55.05	280.40	0.75	-54.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)N=N1	REAL250004882410	0	29	-1.0	-53.66	278.55	0.14	-53.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)N=N1	REAL250004882411	0	30	-1.0	-54.73	282.91	0.57	-54.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2C)N=N1	REAL250004882412	0	38	-1.0	-53.51	309.26	1.46	-52.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)N=N1	REAL250004882413	0	29	-1.0	-58.80	272.34	0.06	-58.74
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882414	0	35	-1.0	-52.52	303.47	0.60	-51.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)N=N1	REAL250004882415	0	36	-1.0	-54.33	313.03	1.63	-52.70
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=N1	REAL250004882416	0	32	-1.0	-64.50	300.22	-0.59	-65.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)N=N1	REAL250004882417	0	26	-1.0	-53.39	255.36	-0.71	-54.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)N=N1	REAL250004882418	0	36	-1.0	-55.01	316.34	1.76	-53.25
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CC1	REAL250004882419	0	30	-1.0	-52.91	279.03	-1.58	-54.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)N=N1	REAL250004882420	0	31	-1.0	-51.44	284.46	-0.49	-51.93
COCC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CC1	REAL250004882421	0	36	-1.0	-53.31	321.24	-0.42	-53.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)N=N1	REAL250004882422	0	32	-1.0	-62.77	299.47	-0.74	-63.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)N=N1	REAL250004882423	0	32	-1.0	-56.28	288.73	0.43	-55.85
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)O1	REAL250004882424	0	30	-1.0	-54.61	290.47	-0.74	-55.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC#N)N=N1	REAL250004882425	0	32	-1.0	-53.29	302.06	0.52	-52.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)N=N1	REAL250004882426	0	29	-1.0	-57.91	272.60	0.31	-57.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)N=N1	REAL250004882427	0	38	-1.0	-53.74	321.20	1.61	-52.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)N=N1	REAL250004882428	0	36	-1.0	-55.29	317.61	2.03	-53.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)N=N1	REAL250004882429	0	31	-1.0	-52.45	284.41	-1.47	-53.92
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882430	0	37	-1.0	-54.11	314.36	0.91	-53.20
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1)C(C)(C)C	REAL250004882431	0	38	-1.0	-55.36	321.79	1.41	-53.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)N=N1	REAL250004882432	0	33	-1.0	-53.43	290.61	1.00	-52.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)N=N1	REAL250004882433	0	36	-1.0	-55.11	306.14	1.62	-53.49
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)OC=C1	REAL250004882434	0	32	-1.0	-55.68	298.74	0.25	-55.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)N=N1	REAL250004882435	0	35	-1.0	-54.79	303.01	0.71	-54.08
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882436	0	36	-1.0	-57.38	307.76	0.75	-56.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(F)F)N=N1	REAL250004882437	0	29	-1.0	-59.76	285.79	-0.89	-60.65
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882438	0	32	-1.0	-54.71	294.37	0.60	-54.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)N=N1	REAL250004882439	0	28	-1.0	-64.30	275.45	-0.92	-65.22
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882440	0	29	-1.0	-56.76	277.43	-0.57	-57.33
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882441	0	33	-1.0	-52.50	305.15	-2.17	-54.67
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)C1	REAL250004882442	0	33	-1.0	-56.59	297.60	-1.25	-57.84
CCOC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1)C1CC1	REAL250004882443	0	36	-1.0	-56.11	320.48	1.06	-55.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)N=N1	REAL250004882444	0	28	-1.0	-48.18	264.72	-0.76	-48.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)N=N1	REAL250004882445	0	28	-1.0	-58.34	280.93	-1.34	-59.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)N=N1	REAL250004882446	0	28	-1.0	-51.73	269.82	-4.91	-56.64
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882447	0	32	-1.0	-53.23	298.31	1.02	-52.21
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882447	1	33	0.0	-49.20	301.73	1.54	-47.66
CCOC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCC1	REAL250004882448	0	36	-1.0	-55.16	314.81	-0.38	-55.54
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1)C1CCC1	REAL250004882449	0	36	-1.0	-54.91	316.47	0.81	-54.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)N=N1	REAL250004882450	0	31	-1.0	-53.09	284.71	-1.42	-54.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)N=N1	REAL250004882451	0	33	-1.0	-53.90	292.63	1.08	-52.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)N=N1	REAL250004882452	0	33	-1.0	-53.74	297.27	1.13	-52.61
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882453	0	32	-1.0	-57.15	299.42	-0.61	-57.76
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882454	0	28	-1.0	-50.63	271.53	-1.15	-51.78
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882455	0	31	-1.0	-50.81	293.02	-0.42	-51.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)N=N1	REAL250004882456	0	29	-1.0	-56.75	275.93	-0.14	-56.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)N=N1	REAL250004882457	0	36	-1.0	-56.79	307.00	1.62	-55.17
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882458	0	35	-1.0	-56.21	306.50	-0.09	-56.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)N=N1	REAL250004882459	0	36	-1.0	-54.10	316.79	1.97	-52.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)N=N1	REAL250004882460	0	36	-1.0	-55.63	319.66	2.02	-53.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)N=N1	REAL250004882461	0	36	-1.0	-56.23	311.06	1.55	-54.68
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882462	0	35	-1.0	-51.98	309.92	0.19	-51.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)N=N1	REAL250004882463	0	27	-1.0	-59.09	265.94	-2.11	-61.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)OC2C)N=N1	REAL250004882464	0	36	-1.0	-51.69	313.71	-0.67	-52.36
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882465	0	30	-1.0	-55.59	285.14	-1.90	-57.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)N=N1	REAL250004882466	0	27	-1.0	-48.25	279.39	-0.74	-48.99
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882467	0	28	-1.0	-59.71	270.79	-1.31	-61.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)N=N1	REAL250004882468	0	36	-1.0	-54.72	314.49	2.09	-52.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)N=N1	REAL250004882469	0	27	-1.0	-57.04	268.73	-3.52	-60.56
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)O1	REAL250004882470	0	31	-1.0	-55.80	294.85	-2.92	-58.72
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=C1	REAL250004882471	0	29	-1.0	-57.17	279.38	-0.52	-57.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)N=N1	REAL250004882472	0	33	-1.0	-68.16	295.86	-1.82	-69.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)N2C)N=N1	REAL250004882473	0	32	-1.0	-53.73	293.02	-3.71	-57.44
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)NC=N1	REAL250004882474	0	29	-1.0	-53.90	274.94	-1.20	-55.10
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882475	0	37	-1.0	-52.09	314.51	1.76	-50.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)N=N1	REAL250004882476	0	34	-1.0	-56.86	312.88	2.23	-54.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)N=N1	REAL250004882477	0	36	-1.0	-53.26	305.61	1.55	-51.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)N=N1	REAL250004882478	0	33	-1.0	-53.85	298.58	-3.00	-56.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)N=N1	REAL250004882479	0	36	-1.0	-53.14	322.05	2.29	-50.85
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882480	0	35	-1.0	-50.81	300.05	0.74	-50.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)N=N1	REAL250004882481	0	30	-1.0	-55.68	282.37	-0.37	-56.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)N=N1	REAL250004882482	0	33	-1.0	-56.30	295.00	-0.34	-56.64
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CC1	REAL250004882483	0	36	-1.0	-53.22	311.97	1.49	-51.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCCO2)N=N1	REAL250004882484	0	36	-1.0	-55.39	305.76	0.37	-55.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)N=N1	REAL250004882485	0	36	-1.0	-55.25	307.63	1.72	-53.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)N=N1	REAL250004882486	0	33	-1.0	-54.97	292.12	1.48	-53.49
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882487	0	32	-1.0	-63.38	300.31	0.36	-63.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)N=N1	REAL250004882488	0	36	-1.0	-54.38	310.52	1.39	-52.99
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882489	0	28	-1.0	-54.39	288.50	0.31	-54.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)N=N1	REAL250004882490	0	27	-1.0	-63.72	266.54	-1.82	-65.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)N=N1	REAL250004882491	0	32	-1.0	-56.93	293.88	0.22	-56.71
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882492	0	36	-1.0	-59.46	316.84	0.10	-59.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)N=N1	REAL250004882493	0	28	-1.0	-51.99	272.42	-1.11	-53.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)N=N1	REAL250004882494	0	30	-1.0	-50.64	288.37	-1.34	-51.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)N=N1	REAL250004882495	0	33	-1.0	-56.77	293.28	1.06	-55.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)N=N1	REAL250004882496	0	36	-1.0	-53.61	309.51	1.67	-51.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)N=N1	REAL250004882497	0	33	-1.0	-54.81	292.89	0.81	-54.00
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CC1	REAL250004882498	0	38	-1.0	-56.49	334.09	1.97	-54.52
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=NO1	REAL250004882499	0	31	-1.0	-60.94	293.60	-0.32	-61.26
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=C1	REAL250004882500	0	31	-1.0	-54.52	294.37	-0.34	-54.86
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882501	0	35	-1.0	-52.38	309.09	1.05	-51.33
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882502	0	36	-1.0	-51.42	314.75	-0.60	-52.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)N2C)N=N1	REAL250004882503	0	33	-1.0	-53.58	297.20	-1.51	-55.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)N=N1	REAL250004882504	0	26	-1.0	-51.54	263.91	-1.09	-52.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)N=N1	REAL250004882505	0	33	-1.0	-53.92	292.40	0.80	-53.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)COC2)N=N1	REAL250004882506	0	36	-1.0	-54.46	307.59	-1.00	-55.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)N=N1	REAL250004882507	0	31	-1.0	-66.22	293.48	-1.97	-68.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)N=N1	REAL250004882508	0	30	-1.0	-44.36	283.72	-1.87	-46.23
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882509	0	32	-1.0	-54.70	297.81	-3.23	-57.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)N=N1	REAL250004882510	0	34	-1.0	-54.81	299.46	-0.66	-55.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)N=N1	REAL250004882511	0	38	-1.0	-52.83	330.56	1.98	-50.85
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882512	0	36	-1.0	-56.00	314.98	-0.58	-56.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)N=N1	REAL250004882513	0	36	-1.0	-55.79	306.79	1.52	-54.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)N=N1	REAL250004882514	0	34	-1.0	-55.20	297.99	-0.59	-55.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)N=N1	REAL250004882515	0	35	-1.0	-52.68	306.89	1.19	-51.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)N=N1	REAL250004882516	0	29	-1.0	-58.51	269.96	-0.18	-58.69
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882517	0	31	-1.0	-52.89	294.25	-0.53	-53.42
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CC1	REAL250004882518	0	33	-1.0	-54.49	297.55	-1.22	-55.71
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=C1	REAL250004882519	0	28	-1.0	-51.34	282.81	-0.99	-52.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)N=N1	REAL250004882520	0	29	-1.0	-57.37	275.97	0.09	-57.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)N=N1	REAL250004882521	0	31	-1.0	-48.13	283.63	-0.26	-48.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)N=N1	REAL250004882522	0	31	-1.0	-55.80	284.26	-0.28	-56.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)N=N1	REAL250004882523	0	32	-1.0	-51.86	291.98	0.66	-51.20
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882524	0	35	-1.0	-52.49	315.62	1.23	-51.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)N=N1	REAL250004882525	0	27	-1.0	-48.76	268.96	-0.29	-49.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])N=N1	REAL250004882526	0	30	-1.0	-53.77	288.80	-0.37	-54.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)N=N1	REAL250004882527	0	27	-1.0	-61.46	264.91	-0.42	-61.88
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882528	0	32	-1.0	-52.14	293.86	0.44	-51.70
CCC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1)C(C)C	REAL250004882529	0	37	-1.0	-51.38	308.61	1.61	-49.77
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1)C(C)C	REAL250004882530	0	35	-1.0	-54.85	305.76	1.01	-53.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)N=N1	REAL250004882531	0	31	-1.0	-51.95	293.82	-0.31	-52.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)N=N1	REAL250004882532	0	34	-1.0	-58.25	291.98	0.60	-57.65
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1)=C1CC1	REAL250004882533	0	30	-1.0	-56.41	282.33	0.82	-55.59
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)OC=N1	REAL250004882534	0	31	-1.0	-54.70	291.66	-3.17	-57.87
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)N=CS1	REAL250004882535	0	28	-1.0	-59.62	277.82	-1.51	-61.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)N=N1	REAL250004882536	0	38	-1.0	-55.53	319.10	1.21	-54.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)N=N1	REAL250004882537	0	29	-1.0	-50.45	270.23	-0.13	-50.58
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882538	0	28	-1.0	-51.21	266.17	-0.74	-51.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)N=N1	REAL250004882539	0	35	-1.0	-55.08	298.92	0.71	-54.37
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882540	0	33	-1.0	-62.34	302.17	0.13	-62.21
C#CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCCC1	REAL250004882541	0	34	-1.0	-55.54	306.40	1.26	-54.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)N=N1	REAL250004882542	0	33	-1.0	-51.62	299.98	0.36	-51.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)N=N1	REAL250004882543	0	32	-1.0	-53.88	297.70	-1.01	-54.89
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCO1	REAL250004882544	0	31	-1.0	-54.62	282.86	-0.87	-55.49
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882545	0	33	-1.0	-57.49	300.09	1.71	-55.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)N=N1	REAL250004882546	0	29	-1.0	-54.15	275.88	-4.71	-58.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2NC(=O)CC2C)N=N1	REAL250004882547	0	33	-1.0	-53.00	300.24	-3.01	-56.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)N=N1	REAL250004882548	0	26	-1.0	-57.87	254.15	-0.65	-58.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)N=N1	REAL250004882549	0	27	-1.0	-54.03	267.76	-2.34	-56.37
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882550	0	35	-1.0	-52.67	311.15	1.19	-51.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)N=N1	REAL250004882551	0	34	-1.0	-59.26	302.12	0.02	-59.24
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882552	0	40	-1.0	-52.83	330.25	1.77	-51.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)N=N1	REAL250004882553	0	30	-1.0	-55.02	282.99	0.69	-54.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(F)=C2)N=N1	REAL250004882554	0	29	-1.0	-55.82	285.38	-1.51	-57.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)N=N1	REAL250004882555	0	32	-1.0	-51.92	296.98	0.86	-51.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)N=N1	REAL250004882556	0	28	-1.0	-51.88	269.86	-4.91	-56.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)N=N1	REAL250004882557	0	28	-1.0	-51.74	269.81	-4.89	-56.63
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1)C1CC1	REAL250004882558	0	38	-1.0	-53.30	325.97	1.99	-51.31
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882559	0	33	-1.0	-55.99	298.78	1.41	-54.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)N=N1	REAL250004882560	0	33	-1.0	-50.84	303.32	-0.68	-51.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)N=N1	REAL250004882561	0	31	-1.0	-51.74	295.44	-3.33	-55.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)N=N1	REAL250004882562	0	32	-1.0	-51.49	288.01	0.31	-51.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)N=N1	REAL250004882563	0	38	-1.0	-55.76	320.08	1.51	-54.25
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882564	0	32	-1.0	-54.72	301.18	0.35	-54.37
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)C1	REAL250004882565	0	38	-1.0	-54.50	316.75	1.37	-53.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)N=N1	REAL250004882566	0	31	-1.0	-50.48	287.68	0.06	-50.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)N=N1	REAL250004882567	0	29	-1.0	-54.80	269.33	-0.04	-54.84
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)C=NS1	REAL250004882568	0	28	-1.0	-50.16	278.95	-0.75	-50.91
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=N1	REAL250004882569	0	31	-1.0	-66.79	295.22	0.02	-66.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)N=N1	REAL250004882570	0	34	-1.0	-51.51	303.12	0.51	-51.00
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882571	0	29	-1.0	-50.58	289.53	0.31	-50.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)N=N1	REAL250004882572	0	38	-1.0	-53.62	321.57	1.76	-51.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CCC2)N=N1	REAL250004882573	0	38	-1.0	-52.74	328.66	2.13	-50.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)N=N1	REAL250004882574	0	38	0.0	-59.03	318.56	0.81	-58.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)N=N1	REAL250004882574	1	38	0.0	-47.32	312.34	1.03	-46.29
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882575	0	38	-1.0	-51.10	320.55	1.44	-49.66
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1)OC	REAL250004882576	0	35	-1.0	-53.95	306.79	-0.27	-54.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)N=N1	REAL250004882577	0	34	-1.0	-48.17	306.06	-0.20	-48.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)N=N1	REAL250004882578	0	35	-1.0	-55.01	310.56	1.23	-53.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)N=N1	REAL250004882579	0	34	-1.0	-52.66	304.41	-1.14	-53.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)N=N1	REAL250004882580	0	31	-1.0	-57.80	282.35	-1.61	-59.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)N=N1	REAL250004882581	0	33	-1.0	-53.48	291.43	0.92	-52.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)N=N1	REAL250004882582	0	31	-1.0	-53.34	288.08	-0.35	-53.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)N=N1	REAL250004882583	0	38	-1.0	-54.46	325.97	1.74	-52.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)N=N1	REAL250004882584	0	30	-1.0	-52.00	287.08	-0.50	-52.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)N=N1	REAL250004882585	0	32	-1.0	-46.34	295.68	-0.15	-46.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)N=N1	REAL250004882586	0	34	-1.0	-56.71	303.34	-1.04	-57.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)N=N1	REAL250004882587	0	32	-1.0	-54.32	290.43	0.43	-53.89
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882588	0	29	-1.0	-53.43	282.73	-0.22	-53.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)N=N1	REAL250004882589	0	33	-1.0	-56.88	295.55	-0.16	-57.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)N=N1	REAL250004882590	0	34	-1.0	-58.59	297.76	-1.01	-59.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)N=N1	REAL250004882591	0	33	-1.0	-53.49	303.31	1.27	-52.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)N=N1	REAL250004882592	0	33	-1.0	-51.69	304.10	0.64	-51.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)N=N1	REAL250004882593	0	36	-1.0	-53.59	309.30	1.69	-51.90
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CC1	REAL250004882594	0	36	-1.0	-53.64	312.35	1.56	-52.08
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1)C(C)C	REAL250004882595	0	40	-1.0	-53.11	325.63	1.50	-51.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)N=N1	REAL250004882596	0	33	-1.0	-54.08	291.97	1.16	-52.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)N=N1	REAL250004882597	0	34	-1.0	-56.20	307.60	-0.65	-56.85
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882598	0	33	-1.0	-55.16	308.05	1.26	-53.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)N=N1	REAL250004882599	0	33	-1.0	-53.53	293.48	1.02	-52.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCF)N=N1	REAL250004882600	0	34	-1.0	-53.24	309.29	0.92	-52.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)N=N1	REAL250004882601	0	29	-1.0	-51.99	277.29	-1.90	-53.89
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882602	0	30	-1.0	-55.32	288.30	-2.10	-57.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)N=N1	REAL250004882603	0	31	-1.0	-53.79	291.81	-2.19	-55.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)N=N1	REAL250004882604	0	30	-1.0	-57.73	282.99	0.57	-57.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)N=N1	REAL250004882605	0	27	-1.0	-56.33	272.97	-1.75	-58.08
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)N=N1	REAL250004882606	0	30	-1.0	-54.79	289.74	-2.47	-57.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)N=N1	REAL250004882607	0	36	-1.0	-53.51	310.97	1.88	-51.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)N=N1	REAL250004882608	0	31	-1.0	-55.00	282.13	-1.30	-56.30
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCC1	REAL250004882609	0	33	-1.0	-55.31	293.24	1.04	-54.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)N=N1	REAL250004882610	0	34	-1.0	-52.93	297.42	-1.10	-54.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)N=N1	REAL250004882611	0	33	-1.0	-56.04	296.82	1.04	-55.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)N=N1	REAL250004882612	0	27	-1.0	-53.14	266.04	-1.07	-54.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCOC2)N=N1	REAL250004882613	0	36	-1.0	-53.56	309.81	-0.92	-54.48
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882614	0	29	-1.0	-55.19	270.37	-1.40	-56.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)N=N1	REAL250004882615	0	33	-1.0	-54.39	291.19	0.99	-53.40
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=C1	REAL250004882616	0	31	-1.0	-60.99	292.39	-0.35	-61.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2OCCC2C)N=N1	REAL250004882617	0	36	-1.0	-58.64	307.88	-0.07	-58.71
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=NN1C	REAL250004882618	0	32	-1.0	-64.64	298.25	-0.98	-65.62
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=C(C)N=N3)C[C@@H]12	REAL250004882619	0	34	-1.0	-59.45	309.79	-0.54	-59.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)N=N1	REAL250004882620	0	36	-1.0	-54.56	304.67	0.24	-54.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)N=N1	REAL250004882621	0	36	-1.0	-53.60	317.71	1.95	-51.65
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882622	0	40	-1.0	-53.85	333.51	1.75	-52.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)N=N1	REAL250004882623	0	26	-1.0	-52.34	259.43	-0.52	-52.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)N=N1	REAL250004882624	0	26	-1.0	-52.18	260.22	-0.57	-52.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)N=N1	REAL250004882625	0	33	-1.0	-56.59	298.17	1.08	-55.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)N=N1	REAL250004882626	0	29	-1.0	-58.08	275.80	-0.15	-58.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)N=N1	REAL250004882627	0	32	-1.0	-52.63	289.68	0.56	-52.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)N=N1	REAL250004882628	0	31	-1.0	-52.38	282.48	-1.76	-54.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)N=N1	REAL250004882629	0	32	-1.0	-53.59	277.60	0.50	-53.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)N=N1	REAL250004882630	0	33	-1.0	-55.54	289.63	-1.56	-57.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)N=N1	REAL250004882631	0	29	-1.0	-59.65	271.85	0.17	-59.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)N=N1	REAL250004882632	0	29	-1.0	-45.66	286.27	-0.97	-46.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)N=N1	REAL250004882633	0	35	-1.0	-53.35	314.22	0.53	-52.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)N=N1	REAL250004882634	0	34	-1.0	-54.53	303.93	0.23	-54.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)N=N1	REAL250004882635	0	36	-1.0	-54.20	307.71	1.40	-52.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)N=N1	REAL250004882636	0	36	-1.0	-56.70	309.82	1.80	-54.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)N=N1	REAL250004882637	0	34	-1.0	-52.43	303.73	0.55	-51.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)N=N1	REAL250004882638	0	28	-1.0	-58.45	272.45	0.36	-58.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)N=N1	REAL250004882639	0	38	0.0	-62.12	322.55	0.95	-61.17
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882640	0	28	-1.0	-56.32	278.56	-0.66	-56.98
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250004882641	0	28	-1.0	-56.06	270.81	0.45	-55.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)N=N1	REAL250004882642	0	27	-1.0	-51.32	262.66	-5.19	-56.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)N=N1	REAL250004882643	0	34	-1.0	-56.08	295.77	1.39	-54.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)N=N1	REAL250004882644	0	33	-1.0	-55.04	299.43	1.21	-53.83
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)=CN1C	REAL250004882645	0	33	-1.0	-63.57	304.18	0.83	-62.74
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)O1	REAL250004882646	0	28	-1.0	-54.52	274.18	-3.76	-58.28
CCOC1=CC=C(S(=O)(=O)[N-]C(C)=O)C=C1C(C)C	REAL250004882647	0	37	-1.0	-48.67	314.56	2.28	-46.39
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC)C=C1C(C)C	REAL250004882648	0	40	-1.0	-48.94	334.87	3.10	-45.84
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004882649	0	35	-1.0	-52.90	302.79	2.95	-49.95
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)CC(C)C)=C1	REAL250004882650	0	40	-1.0	-51.21	331.13	3.43	-47.78
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004882651	0	38	-1.0	-53.18	318.55	3.42	-49.76
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)C=C(C)C)=C1	REAL250004882652	0	38	-1.0	-53.74	322.39	3.35	-50.39
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004882653	0	38	-1.0	-53.80	324.82	3.57	-50.23
CCC(C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(OC)=C1	REAL250004882654	0	40	-1.0	-52.35	331.59	3.39	-48.96
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(C)=O)=C1	REAL250004882655	0	31	-1.0	-50.94	272.60	1.31	-49.63
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004882656	0	40	-1.0	-52.58	333.34	3.31	-49.27
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004882657	0	37	-1.0	-51.67	313.46	2.75	-48.92
CCCCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(OC)=C1	REAL250004882658	0	40	-1.0	-51.58	335.91	3.65	-47.93
CCCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(OC)=C1	REAL250004882659	0	37	-1.0	-51.42	314.41	2.87	-48.55
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004882660	0	38	-1.0	-52.06	323.87	3.65	-48.41
C=CCCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(OC)=C1	REAL250004882661	0	38	-1.0	-51.23	327.23	3.43	-47.80
CCC=CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(OC)=C1	REAL250004882662	0	38	-1.0	-53.94	327.59	3.46	-50.48
CC=C(C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(OC)=C1	REAL250004882663	0	38	-1.0	-55.16	323.35	3.46	-51.70
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004882664	0	38	-1.0	-53.58	322.48	3.62	-49.96
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004882665	0	38	-1.0	-53.55	324.15	3.62	-49.93
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004882666	0	38	-1.0	-53.73	324.82	3.57	-50.16
CCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(OC)=C1	REAL250004882667	0	34	-1.0	-51.10	292.92	2.10	-49.00
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004882668	0	38	-1.0	-53.55	324.15	3.62	-49.93
CC(CS(=O)(=O)[N-]C(=O)C1CCOCC1)C(C)(C)C	REAL250004882669	0	43	-1.0	-49.71	326.77	2.14	-47.57
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1)C(C)(C)C	REAL250004882670	0	38	-1.0	-50.52	306.15	2.64	-47.88
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CO1)C(C)(C)C	REAL250004882671	0	36	-1.0	-52.83	293.59	2.32	-50.51
CC(CS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1)C(C)(C)C	REAL250004882672	0	40	-1.0	-52.73	326.13	3.69	-49.04
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1)C(C)(C)C	REAL250004882673	0	39	-1.0	-53.94	311.18	4.41	-49.53
CC(C)CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882674	0	41	-1.0	-47.94	311.77	3.34	-44.60
CC(CS(=O)(=O)[N-]C(=O)C1CCCCC1)C(C)(C)C	REAL250004882675	0	45	-1.0	-50.17	335.72	4.57	-45.60
CCCCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882676	0	44	-1.0	-48.33	338.04	4.34	-43.99
CC(CS(=O)(=O)[N-]C(=O)C1=CSC=C1)C(C)(C)C	REAL250004882677	0	36	-1.0	-52.73	302.34	3.28	-49.45
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)C=CO1	REAL250004882678	0	39	-1.0	-52.03	311.92	3.07	-48.96
CC(CS(=O)(=O)[N-]C(=O)CC1C=CCC1)C(C)(C)C	REAL250004882679	0	43	-1.0	-50.64	328.91	4.52	-46.12
CC(CS(=O)(=O)[N-]C(=O)C1=COC=C1)C(C)(C)C	REAL250004882680	0	36	-1.0	-53.65	293.92	2.31	-51.34
CC(CS(=O)(=O)[N-]C(=O)C1CCC1)C(C)(C)C	REAL250004882681	0	39	-1.0	-50.20	299.73	3.28	-46.92
CC(CS(=O)(=O)[N-]C(=O)C1CCCC1)C(C)(C)C	REAL250004882682	0	42	-1.0	-50.00	316.60	3.88	-46.12
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882683	0	42	-1.0	-52.66	327.23	5.03	-47.63
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CS1)C(C)(C)C	REAL250004882684	0	36	-1.0	-51.86	302.36	3.34	-48.52
CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C)C(C)(C)C	REAL250004882685	0	44	-1.0	-46.65	326.74	3.81	-42.84
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)=N1	REAL250004882686	0	41	-1.0	-57.10	328.62	3.12	-53.98
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)=C1	REAL250004882687	0	42	-1.0	-54.75	332.58	5.08	-49.67
CCOCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882688	0	39	-1.0	-51.16	308.12	2.23	-48.93
CC(C)=CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882689	0	39	-1.0	-50.51	303.03	3.26	-47.25
CC(C)CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882690	0	44	-1.0	-48.60	334.11	4.07	-44.53
CC(CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1)C(C)(C)C	REAL250004882691	0	39	-1.0	-52.21	315.58	2.11	-50.10
CC(CS(=O)(=O)[N-]C(=O)C1CC=CCC1)C(C)(C)C	REAL250004882692	0	43	-1.0	-49.60	327.56	4.44	-45.16
CC(CS(=O)(=O)[N-]C(=O)CSCC#N)C(C)(C)C	REAL250004882693	0	37	-1.0	-51.41	317.42	3.08	-48.33
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CN1C)C(C)(C)C	REAL250004882694	0	40	-1.0	-54.39	315.25	4.26	-50.13
COC(=O)NCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882695	0	40	-1.0	-44.70	323.05	-0.89	-45.59
CSC(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882696	0	39	-1.0	-50.70	315.16	3.03	-47.67
CCSCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882697	0	42	-1.0	-46.41	339.75	4.13	-42.28
CC(CS(=O)(=O)[N-]C(=O)C1COCCO1)C(C)(C)C	REAL250004882698	0	41	-1.0	-50.35	318.66	1.28	-49.07
CC(CS(=O)(=O)[N-]C(=O)CCC(C)(F)F)C(C)(C)C	REAL250004882699	0	41	-1.0	-46.57	327.66	3.69	-42.88
COCCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882700	0	42	-1.0	-50.08	328.72	1.85	-48.23
CCOC(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882701	0	42	-1.0	-51.92	328.35	2.94	-48.98
CCOCCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882702	0	45	-1.0	-50.07	350.57	2.81	-47.26
CC(C)OCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882703	0	45	-1.0	-46.82	349.34	2.79	-44.03
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882704	0	40	-1.0	-58.49	316.52	2.86	-55.63
CC(CS(=O)(=O)[N-]C(=O)COCC1CC1)C(C)(C)C	REAL250004882705	0	43	-1.0	-51.71	339.79	3.81	-47.90
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)C=C1	REAL250004882706	0	42	-1.0	-54.14	332.58	5.09	-49.05
CC(CS(=O)(=O)[N-]C(=O)CC1CCCC1)C(C)(C)C	REAL250004882707	0	45	-1.0	-49.33	336.74	4.61	-44.72
CC(CS(=O)(=O)[N-]C(=O)C1CC1C)C(C)(C)C	REAL250004882708	0	39	-1.0	-50.53	305.44	3.47	-47.06
CCC(CC)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882709	0	44	-1.0	-48.58	328.73	4.57	-44.01
CCCCCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882710	0	47	-1.0	-48.20	359.54	5.12	-43.08
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882711	0	42	-1.0	-55.85	334.33	0.34	-55.51
CC(CS(=O)(=O)[N-]C(=O)CC1CCCO1)C(C)(C)C	REAL250004882712	0	43	-1.0	-54.56	329.64	3.03	-51.53
CCOC1CC1C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882713	0	43	-1.0	-48.38	339.63	2.70	-45.68
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882714	0	40	-1.0	-44.64	317.57	3.00	-41.64
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882715	0	42	-1.0	-46.95	332.78	0.53	-46.42
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)O1	REAL250004882716	0	39	-1.0	-53.71	315.51	3.14	-50.57
C=CCSCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882717	0	40	-1.0	-49.65	330.89	3.90	-45.75
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)OC=C1	REAL250004882718	0	39	-1.0	-53.14	311.48	2.96	-50.18
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882719	0	42	-1.0	-57.53	329.81	2.03	-55.50
CC(C)SCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882720	0	42	-1.0	-50.05	336.35	3.96	-46.09
CSCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882721	0	36	-1.0	-49.42	296.61	2.44	-46.98
CCC(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882722	0	41	-1.0	-49.14	312.23	3.30	-45.84
CSCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882723	0	39	-1.0	-46.26	318.28	3.25	-43.01
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C)C(C)(C)C	REAL250004882724	0	41	-1.0	-49.44	313.97	3.22	-46.22
CCCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882725	0	41	-1.0	-48.49	316.54	3.56	-44.93
CC(CS(=O)(=O)[N-]C(=O)CC1CC1)C(C)(C)C	REAL250004882726	0	39	-1.0	-48.86	304.48	3.55	-45.31
CCCSCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882727	0	42	-1.0	-49.44	339.57	4.13	-45.31
CC(=CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)C1CC1	REAL250004882728	0	43	-1.0	-50.59	331.14	4.71	-45.88
CC(CS(=O)(=O)[N-]C(=O)C=C1CCCC1)C(C)(C)C	REAL250004882729	0	43	-1.0	-52.47	328.97	4.60	-47.87
COC(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882730	0	39	-1.0	-51.47	306.49	1.98	-49.49
CCOC(CC)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882731	0	45	-1.0	-51.02	349.37	3.80	-47.22
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882732	0	45	-1.0	-50.02	346.21	4.82	-45.20
CC(CS(=O)(=O)[N-]C(=O)CS(C)(=O)=O)C(C)(C)C	REAL250004882733	0	38	-1.0	-63.70	315.08	-0.88	-64.58
COC(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882734	0	39	-1.0	-51.47	306.49	1.98	-49.49
CC(CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)C1CC1	REAL250004882735	0	45	-1.0	-48.21	341.43	4.79	-43.42
CC(C)OCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882736	0	42	-1.0	-51.47	328.39	2.97	-48.50
C=CCCOCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882737	0	43	-1.0	-50.74	342.43	3.60	-47.14
CC(CS(=O)(=O)[N-]C(=O)C1CNC(=O)C1)C(C)(C)C	REAL250004882738	0	40	-1.0	-45.19	314.08	-0.42	-45.61
CCCOCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882739	0	42	-1.0	-51.05	329.62	3.03	-48.02
COCCCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882740	0	45	-1.0	-47.83	350.22	2.63	-45.20
CCC(OC)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882741	0	42	-1.0	-50.40	327.63	2.82	-47.58
CC(CS(=O)(=O)[N-]C(=O)C1=CC=NN1C)C(C)(C)C	REAL250004882742	0	39	-1.0	-48.29	310.10	2.57	-45.72
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882743	0	44	-1.0	-50.35	328.21	3.70	-46.65
COC(C)CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882744	0	42	-1.0	-50.22	326.36	2.56	-47.66
CCCC(C)CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882745	0	47	-1.0	-48.03	351.50	4.76	-43.27
CC(CS(=O)(=O)[N-]C(=O)C1CCCOC1)C(C)(C)C	REAL250004882746	0	43	-1.0	-47.66	326.73	2.17	-45.49
CC(CS(=O)(=O)[N-]C(=O)C1=CSC=N1)C(C)(C)C	REAL250004882747	0	35	-1.0	-55.34	296.89	1.22	-54.12
CCC=C(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882748	0	42	-1.0	-51.95	324.39	4.14	-47.81
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)N=CO1	REAL250004882749	0	38	-1.0	-53.62	308.00	-0.35	-53.97
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCCC1)C(C)(C)C	REAL250004882750	0	45	-1.0	-51.12	335.92	4.41	-46.71
CC(CS(=O)(=O)[N-]C(=O)C1=COC=N1)C(C)(C)C	REAL250004882751	0	35	-1.0	-53.64	288.43	-1.17	-54.81
COCC(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882752	0	42	-1.0	-46.70	326.92	1.77	-44.93
C=CCOCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882753	0	40	-1.0	-51.44	321.03	2.81	-48.63
CCCCOCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882754	0	45	-1.0	-50.95	351.12	3.81	-47.14
CSCC(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882755	0	42	-1.0	-46.76	336.68	3.81	-42.95
C=CCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882756	0	39	-1.0	-48.14	307.86	3.34	-44.80
CC(CS(=O)(=O)[N-]C(=O)CCC1CC1)C(C)(C)C	REAL250004882757	0	42	-1.0	-48.51	326.66	4.34	-44.17
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882758	0	44	-1.0	-48.42	328.11	3.84	-44.58
CC(CS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)C(C)(C)C	REAL250004882759	0	47	-1.0	-47.47	340.00	4.16	-43.31
COC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882760	0	42	-1.0	-52.83	319.99	2.42	-50.41
CCCC(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882761	0	44	-1.0	-49.38	333.71	4.07	-45.31
CC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)C)C(C)(C)C	REAL250004882762	0	47	-1.0	-48.88	350.28	4.47	-44.41
CC(CS(=O)(=O)[N-]C(=O)C1CC=CC1)C(C)(C)C	REAL250004882763	0	40	-1.0	-49.38	309.08	3.79	-45.59
CC(CS(=O)(=O)[N-]C(=O)CC1CCOC1)C(C)(C)C	REAL250004882764	0	43	-1.0	-48.47	327.77	2.04	-46.43
CC(CS(=O)(=O)[N-]C(=O)CC1CCC1)C(C)(C)C	REAL250004882765	0	42	-1.0	-49.22	321.45	4.08	-45.14
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882766	0	47	-1.0	-46.88	340.97	4.29	-42.59
CCC=CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882767	0	39	-1.0	-50.88	308.22	3.39	-47.49
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882768	0	41	-1.0	-49.79	322.38	3.26	-46.53
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CC1	REAL250004882769	0	42	-1.0	-51.67	326.60	4.00	-47.67
CC(CS(=O)(=O)[N-]C(=O)CCC1CCC1)C(C)(C)C	REAL250004882770	0	45	-1.0	-48.76	343.27	4.86	-43.90
CC(CS(=O)(=O)[N-]C(=O)C1=COCC1)C(C)(C)C	REAL250004882771	0	38	-1.0	-50.93	301.30	1.87	-49.06
CC(CS(=O)(=O)[N-]C(=O)C(C)C1CC1)C(C)(C)C	REAL250004882772	0	42	-1.0	-48.69	324.04	4.13	-44.56
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882773	0	41	-1.0	-55.62	323.06	3.14	-52.48
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CCC1	REAL250004882774	0	45	-1.0	-51.95	337.29	4.30	-47.65
CCOCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882775	0	42	-1.0	-46.46	329.07	2.05	-44.41
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCC1)C(C)(C)C	REAL250004882776	0	42	-1.0	-51.01	318.90	3.82	-47.19
C=CCCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882777	0	42	-1.0	-48.41	329.35	4.12	-44.29
CC(CS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1)C(C)(C)C	REAL250004882778	0	39	-1.0	-44.24	313.51	3.47	-40.77
CCCC1(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CC1	REAL250004882779	0	45	-1.0	-52.26	347.94	4.75	-47.51
CC(CS(=O)(=O)[N-]C(=O)C1=CCCC1)C(C)(C)C	REAL250004882780	0	40	-1.0	-52.69	311.59	3.92	-48.77
CC(CS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1)C(C)(C)C	REAL250004882781	0	40	-1.0	-58.46	320.35	3.94	-54.52
CC(CS(=O)(=O)[N-]C(=O)C=C1CCC1)C(C)(C)C	REAL250004882782	0	40	-1.0	-52.40	312.72	4.00	-48.40
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCCO1)C(C)(C)C	REAL250004882783	0	43	-1.0	-52.21	328.25	2.17	-50.04
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)COC1	REAL250004882784	0	43	-1.0	-50.60	328.75	1.92	-48.68
COCC(C)CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882785	0	45	-1.0	-49.22	344.71	2.46	-46.76
CC(CS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1)C(C)(C)C	REAL250004882786	0	41	-1.0	-49.54	328.39	3.21	-46.33
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882787	0	41	-1.0	-50.03	322.43	3.22	-46.81
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882788	0	45	-1.0	-50.09	337.73	4.60	-45.49
CC=C(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882789	0	39	-1.0	-51.90	303.98	3.38	-48.52
CC(CS(=O)(=O)[N-]C(=O)C1CC12CCC2)C(C)(C)C	REAL250004882790	0	43	-1.0	-51.24	331.38	4.72	-46.52
CCC(CC)CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882791	0	47	-1.0	-48.76	348.03	4.61	-44.15
CCC(=CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CC	REAL250004882792	0	45	-1.0	-49.88	343.23	4.74	-45.14
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)=C1	REAL250004882793	0	41	-1.0	-50.96	327.60	3.28	-47.68
CC(C)C1(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CC1	REAL250004882794	0	45	-1.0	-52.23	339.40	4.37	-47.86
CC(CS(=O)(=O)[N-]C(=O)C1CCSC1)C(C)(C)C	REAL250004882795	0	40	-1.0	-45.11	318.33	3.59	-41.52
CC(CS(=O)(=O)[N-]C(=O)C1CC(C)C1)C(C)(C)C	REAL250004882796	0	42	-1.0	-50.18	321.27	3.95	-46.23
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC1)C(C)(C)C	REAL250004882797	0	39	-1.0	-50.58	303.76	3.48	-47.10
CSC=CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882798	0	37	-1.0	-49.82	309.20	2.92	-46.90
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C)C(C)(C)C	REAL250004882799	0	42	-1.0	-49.86	320.67	3.95	-45.91
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)N=C1	REAL250004882800	0	41	-1.0	-56.38	328.46	3.16	-53.22
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882801	0	45	-1.0	-47.38	345.57	2.42	-44.96
CC(CS(=O)(=O)[N-]C(=O)CC1=CC=CO1)C(C)(C)C	REAL250004882802	0	39	-1.0	-50.64	314.30	3.13	-47.51
CSC(C)CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882803	0	42	-1.0	-50.48	334.10	3.80	-46.68
CCC(SC)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882804	0	42	-1.0	-47.33	335.81	3.83	-43.50
CC(CS(=O)(=O)[N-]C(=O)C1CCCCO1)C(C)(C)C	REAL250004882805	0	43	-1.0	-53.19	327.79	3.28	-49.91
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CCC1	REAL250004882806	0	43	-1.0	-52.80	329.82	4.60	-48.20
CCC(C)OCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882807	0	45	-1.0	-51.92	349.16	3.78	-48.14
CC(CS(=O)(=O)[N-]C(=O)C1CC1(C)C)C(C)(C)C	REAL250004882808	0	42	-1.0	-49.82	320.66	3.95	-45.87
CC(CS(=O)(=O)[N-]C(=O)C1(C)COC1)C(C)(C)C	REAL250004882809	0	40	-1.0	-51.79	310.51	1.12	-50.67
CC(CS(=O)(=O)[N-]C(=O)C1CCCC1C)C(C)(C)C	REAL250004882810	0	45	-1.0	-50.89	337.35	4.50	-46.39
CC(CS(=O)(=O)[N-]C(=O)COC(C)(C)C)C(C)(C)C	REAL250004882811	0	45	-1.0	-52.12	342.42	3.35	-48.77
C#CCCCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882812	0	43	-1.0	-48.28	343.82	4.86	-43.42
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CC1	REAL250004882813	0	43	-1.0	-53.68	334.62	3.24	-50.44
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)OC=N1	REAL250004882814	0	38	-1.0	-49.89	306.27	-0.42	-50.31
C#CCOCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882815	0	41	-1.0	-47.22	334.86	2.59	-44.63
CC(CS(=O)(=O)[N-]C(=O)C1CCC(C)C1)C(C)(C)C	REAL250004882816	0	45	-1.0	-50.22	338.24	4.52	-45.70
CC(CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1)C(C)(C)C	REAL250004882817	0	37	-1.0	-45.52	301.08	2.43	-43.09
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882818	0	47	-1.0	-51.13	344.14	4.18	-46.95
CC(CS(=O)(=O)[N-]C(=O)C1=CCOCC1)C(C)(C)C	REAL250004882819	0	41	-1.0	-51.45	318.24	2.20	-49.25
CC#CCCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882820	0	43	-1.0	-50.88	344.15	5.03	-45.85
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCOC1)C(C)(C)C	REAL250004882821	0	43	-1.0	-47.14	327.01	1.81	-45.33
CC(CS(=O)(=O)[N-]C(=O)C1C=CCCC1)C(C)(C)C	REAL250004882822	0	43	-1.0	-50.10	327.20	4.45	-45.65
COC1(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CCC1	REAL250004882823	0	43	-1.0	-49.54	328.15	2.24	-47.30
CC(=O)NCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882824	0	39	-1.0	-46.26	311.92	-0.30	-46.56
COC(C)CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882825	0	45	-1.0	-49.78	348.26	2.62	-47.16
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882826	0	47	-1.0	-48.63	346.13	4.47	-44.16
C#CCCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882827	0	40	-1.0	-49.96	322.32	4.08	-45.88
CC(CS(=O)(=O)[N-]C(=O)CC1(C)CC1)C(C)(C)C	REAL250004882828	0	42	-1.0	-48.42	324.47	4.02	-44.40
CCC(C)CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882829	0	44	-1.0	-48.12	330.00	4.01	-44.11
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C)C(C)(C)C	REAL250004882830	0	39	-1.0	-50.54	305.44	3.47	-47.07
CC(CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1)C(C)(C)C	REAL250004882831	0	41	-1.0	-53.44	328.60	3.40	-50.04
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)=CO1	REAL250004882832	0	39	-1.0	-53.92	315.82	3.14	-50.78
CC(CS(=O)(=O)[N-]C(=O)CC1=NNC=C1)C(C)(C)C	REAL250004882833	0	39	-1.0	-56.32	312.63	1.45	-54.87
CC(CS(=O)(=O)[N-]C(=O)C1COC(C)C1)C(C)(C)C	REAL250004882834	0	43	-1.0	-46.59	328.91	2.12	-44.47
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882835	0	41	-1.0	-48.64	320.08	3.32	-45.32
CC(CS(=O)(=O)[N-]C(=O)CC1=COC=C1)C(C)(C)C	REAL250004882836	0	39	-1.0	-49.94	314.29	2.96	-46.98
COC(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)C(C)C	REAL250004882837	0	45	-1.0	-50.27	342.85	3.96	-46.31
CC(CS(=O)(=O)[N-]C(=O)C1(F)CCCC1)C(C)(C)C	REAL250004882838	0	42	-1.0	-48.69	323.52	3.92	-44.77
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C)C(C)(C)C	REAL250004882839	0	39	-1.0	-50.52	305.44	3.47	-47.05
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882840	0	43	-1.0	-57.52	339.63	3.47	-54.05
CC(CS(=O)(=O)[N-]C(=O)C1=CC=NC=N1)C(C)(C)C	REAL250004882841	0	37	-1.0	-50.13	302.01	2.31	-47.82
CC(CS(=O)(=O)[N-]C(=O)C1CCC(F)C1)C(C)(C)C	REAL250004882842	0	42	-1.0	-51.79	323.60	3.99	-47.80
CC(CS(=O)(=O)[N-]C(=O)C1(F)CCC1)C(C)(C)C	REAL250004882843	0	39	-1.0	-48.14	306.70	3.34	-44.80
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F)C(C)(C)C	REAL250004882844	0	39	-1.0	-49.21	316.68	3.69	-45.52
CCCCC(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882845	0	47	-1.0	-49.25	355.20	4.85	-44.40
CC(CS(=O)(=O)[N-]C(=O)C1=CN=NN1C)C(C)(C)C	REAL250004882846	0	38	-1.0	-44.51	305.12	1.17	-43.34
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882847	0	45	-1.0	-51.42	335.60	3.08	-48.34
CC(CS(=O)(=O)[N-]C(=O)C1=NC=CS1)C(C)(C)C	REAL250004882848	0	35	-1.0	-51.38	297.62	1.36	-50.02
CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C(C)(C)C	REAL250004882849	0	42	-1.0	-40.21	326.02	3.42	-36.79
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882850	0	45	-1.0	-48.70	337.00	2.29	-46.41
CC(CS(=O)(=O)[N-]C(=O)CCC(F)F)C(C)(C)C	REAL250004882851	0	38	-1.0	-47.37	307.70	3.04	-44.33
CC=C(CC)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882852	0	42	-1.0	-52.25	324.94	4.08	-48.17
CC(CS(=O)(=O)[N-]C(=O)CC1OCCO1)C(C)(C)C	REAL250004882853	0	41	-1.0	-51.35	320.67	1.44	-49.91
COC(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)C1CC1	REAL250004882854	0	43	-1.0	-52.38	333.80	3.56	-48.82
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)=CC=N1	REAL250004882855	0	41	-1.0	-49.93	327.95	3.25	-46.68
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)C(C)(C)C	REAL250004882856	0	41	-1.0	-45.67	323.60	3.40	-42.27
CC(CS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1)C(C)(C)C	REAL250004882857	0	43	-1.0	-48.53	327.79	2.04	-46.49
CSC1(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CC1	REAL250004882858	0	40	-1.0	-48.89	328.54	3.87	-45.02
CCC(C)CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882859	0	47	-1.0	-48.57	352.34	4.73	-43.84
CC(CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1)C(C)(C)C	REAL250004882860	0	45	-1.0	-50.05	335.35	4.28	-45.77
CC(CS(=O)(=O)[N-]C(=O)COC(F)F)C(C)(C)C	REAL250004882861	0	36	-1.0	-48.94	297.87	1.63	-47.31
CC(CS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1)C(C)(C)C	REAL250004882862	0	38	-1.0	-51.45	309.92	0.45	-51.00
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882863	0	42	-1.0	-50.79	326.84	4.24	-46.55
CC(CS(=O)(=O)[N-]C(=O)C1CC1(F)F)C(C)(C)C	REAL250004882864	0	36	-1.0	-47.82	297.06	2.95	-44.87
CC(C)CCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882865	0	47	-1.0	-48.58	355.61	4.85	-43.73
CC(CS(=O)(=O)[N-]C(=O)C1=NSC=C1)C(C)(C)C	REAL250004882866	0	35	-1.0	-53.55	296.16	1.77	-51.78
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882867	0	41	-1.0	-53.88	334.13	3.48	-50.40
CCC(C)=CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882868	0	42	-1.0	-50.18	324.71	4.04	-46.14
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882869	0	42	-1.0	-49.16	322.74	3.62	-45.54
CC(CS(=O)(=O)[N-]C(=O)CSC1CC1)C(C)(C)C	REAL250004882870	0	40	-1.0	-49.85	328.66	4.15	-45.70
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1)C(C)(C)C	REAL250004882871	0	43	-1.0	-51.12	337.74	5.04	-46.08
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882872	0	45	-1.0	-50.03	343.13	4.31	-45.72
CCC1CC1C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882873	0	42	-1.0	-49.84	321.38	4.18	-45.66
CC(CS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)C(C)(C)C	REAL250004882874	0	41	-1.0	-54.32	321.64	3.43	-50.89
CC(CS(=O)(=O)[N-]C(=O)CCCC#N)C(C)(C)C	REAL250004882875	0	39	-1.0	-51.96	315.89	3.29	-48.67
CC(CS(=O)(=O)[N-]C(=O)CC1(C#N)CC1)C(C)(C)C	REAL250004882876	0	40	-1.0	-56.41	321.54	3.60	-52.81
CCCC(OC)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882877	0	45	-1.0	-50.53	349.13	3.59	-46.94
CC(CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1)C(C)(C)C	REAL250004882878	0	39	-1.0	-59.97	315.04	2.08	-57.89
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882879	0	45	-1.0	-50.65	348.33	5.01	-45.64
CC(CS(=O)(=O)[N-]C(=O)C1=CN=CS1)C(C)(C)C	REAL250004882880	0	35	-1.0	-50.14	297.33	1.47	-48.67
CC(CS(=O)(=O)[N-]C(=O)CCCC1CC1)C(C)(C)C	REAL250004882881	0	45	-1.0	-48.57	348.15	5.12	-43.45
CC(CS(=O)(=O)[N-]C(=O)CC1CC1C)C(C)(C)C	REAL250004882882	0	42	-1.0	-49.15	325.86	4.22	-44.93
CC(CS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1)C(C)(C)C	REAL250004882883	0	38	-1.0	-53.82	310.54	0.61	-53.21
CC(CS(=O)(=O)[N-]C(=O)C1=CN=CN1C)C(C)(C)C	REAL250004882884	0	39	-1.0	-52.37	310.29	3.93	-48.44
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882885	0	43	-1.0	-48.59	337.43	4.30	-44.29
CC(CS(=O)(=O)[N-]C(=O)C1(F)CCOC1)C(C)(C)C	REAL250004882886	0	40	-1.0	-46.88	313.77	1.32	-45.56
CC(CS(=O)(=O)[N-]C(=O)C1(CCF)CC1)C(C)(C)C	REAL250004882887	0	42	-1.0	-48.60	333.04	4.13	-44.47
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1)C(C)(C)C	REAL250004882888	0	45	-1.0	-50.80	337.51	4.46	-46.34
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)N=N1	REAL250004882889	0	40	-1.0	-54.49	323.70	2.02	-52.47
CC(CS(=O)(=O)[N-]C(=O)C(C)C1CCC1)C(C)(C)C	REAL250004882890	0	45	-1.0	-49.56	340.40	4.65	-44.91
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-])C(C)(C)C	REAL250004882891	0	38	-1.0	-44.26	313.02	3.15	-41.11
CC(CS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2)C(C)(C)C	REAL250004882892	0	44	-1.0	-50.83	331.97	4.75	-46.08
CC(CS(=O)(=O)[N-]C(=O)C1CC12CC2)C(C)(C)C	REAL250004882893	0	40	-1.0	-51.02	316.51	4.27	-46.75
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F)C(C)(C)C	REAL250004882894	0	39	-1.0	-49.29	314.67	3.65	-45.64
CC(CS(=O)(=O)[N-]C(=O)C(F)=C1CCC1)C(C)(C)C	REAL250004882895	0	40	-1.0	-50.14	319.02	4.07	-46.07
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC1F)C(C)(C)C	REAL250004882896	0	39	-1.0	-54.70	308.45	3.57	-51.13
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882897	0	45	-1.0	-48.58	340.49	4.13	-44.45
CC(CS(=O)(=O)[N-]C(=O)C1(F)CC1)C(C)(C)C	REAL250004882898	0	36	-1.0	-47.78	290.72	2.85	-44.93
COC1(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CC1	REAL250004882899	0	40	-1.0	-48.58	314.14	2.03	-46.55
CC(CS(=O)(=O)[N-]C(=O)C1CCC(=O)C1)C(C)(C)C	REAL250004882900	0	41	-1.0	-47.97	320.32	2.97	-45.00
CC(CS(=O)(=O)[N-]C(=O)C1(CF)CCC1)C(C)(C)C	REAL250004882901	0	42	-1.0	-52.94	324.13	4.20	-48.74
CC(CS(=O)(=O)[N-]C(=O)CCCCC#N)C(C)(C)C	REAL250004882902	0	42	-1.0	-48.81	337.39	4.07	-44.74
CC(CS(=O)(=O)[N-]C(=O)C1(CF)CC1)C(C)(C)C	REAL250004882903	0	39	-1.0	-53.08	307.95	3.88	-49.20
CC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2)C(C)(C)C	REAL250004882904	0	41	-1.0	-51.84	320.33	2.01	-49.83
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882905	0	47	-1.0	-50.59	349.69	4.47	-46.12
CC(CS(=O)(=O)[N-]C(=O)C1CC2CC2C1)C(C)(C)C	REAL250004882906	0	43	-1.0	-49.66	326.03	4.56	-45.10
CC(CS(=O)(=O)[N-]C(=O)C1CCC1(C)C)C(C)(C)C	REAL250004882907	0	45	-1.0	-51.23	336.98	4.23	-47.00
CCCC=CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882908	0	42	-1.0	-50.69	329.72	4.16	-46.53
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882909	0	39	-1.0	-53.45	312.78	2.97	-50.48
COCC(OC)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882910	0	43	-1.0	-49.76	336.99	1.43	-48.33
COC1CC(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)C1	REAL250004882911	0	43	-1.0	-49.33	333.64	2.29	-47.04
CC(CF)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882912	0	38	-1.0	-43.74	300.07	2.79	-40.95
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1)C(C)(C)C	REAL250004882913	0	38	-1.0	-47.87	305.98	-1.38	-49.25
CC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21)C(C)(C)C	REAL250004882914	0	41	-1.0	-49.90	319.59	2.16	-47.74
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1)C(C)(C)C	REAL250004882915	0	43	-1.0	-50.17	327.81	4.63	-45.54
CC(CS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1)C(C)(C)C	REAL250004882916	0	43	-1.0	-50.63	332.20	4.66	-45.97
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882917	0	38	-1.0	-47.07	307.66	2.33	-44.74
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1)C(C)(C)C	REAL250004882918	0	39	-1.0	-53.90	312.04	3.25	-50.65
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882919	0	45	-1.0	-53.38	341.85	3.35	-50.03
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CN=N1)C(C)(C)C	REAL250004882920	0	37	-1.0	-54.07	302.05	1.41	-52.66
COCC=CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882921	0	40	-1.0	-51.88	320.48	1.67	-50.21
CC(CS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1)C(C)(C)C	REAL250004882922	0	37	-1.0	-46.18	314.72	2.84	-43.34
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882923	0	38	-1.0	-54.81	306.90	2.21	-52.60
CC(CS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1)C(C)(C)C	REAL250004882924	0	37	-1.0	-52.91	304.85	-0.01	-52.92
CC1=COC(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)=C1	REAL250004882925	0	39	-1.0	-53.29	315.49	3.01	-50.28
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)NC=N1	REAL250004882926	0	39	-1.0	-50.75	310.30	2.33	-48.42
CCCC(CC)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882927	0	47	-1.0	-49.25	351.14	4.77	-44.48
CC(CS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2)C(C)(C)C	REAL250004882928	0	44	-1.0	-52.75	349.00	5.75	-47.00
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882929	0	45	-1.0	-46.25	335.40	4.20	-42.05
CC(CS(=O)(=O)[N-]C(=O)COC1CC1)C(C)(C)C	REAL250004882930	0	40	-1.0	-52.13	318.49	3.02	-49.11
CC(CS(=O)(=O)[N-]C(=O)C1CC(C)CO1)C(C)(C)C	REAL250004882931	0	43	-1.0	-53.38	330.35	3.09	-50.29
CC(CS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1)C(C)(C)C	REAL250004882932	0	43	-1.0	-50.53	328.23	4.95	-45.58
C#CCSCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882933	0	38	-1.0	-50.89	323.85	3.86	-47.03
CC(CS(=O)(=O)[N-]C(=O)C1=NC=CC=N1)C(C)(C)C	REAL250004882934	0	37	-1.0	-59.73	302.64	1.71	-58.02
CC(CS(=O)(=O)[N-]C(=O)CC1=CON=C1)C(C)(C)C	REAL250004882935	0	38	-1.0	-47.70	308.54	2.40	-45.30
CC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2)C(C)(C)C	REAL250004882936	0	43	-1.0	-52.72	329.51	4.59	-48.13
CC(CS(=O)(=O)[N-]C(=O)C1(C)C=CCC1)C(C)(C)C	REAL250004882937	0	43	-1.0	-50.63	328.94	4.32	-46.31
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882938	0	45	-1.0	-47.23	345.09	4.57	-42.66
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1)C(C)(C)C	REAL250004882939	0	36	-1.0	-46.67	300.03	2.43	-44.24
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC=CC1)C(C)(C)C	REAL250004882940	0	43	-1.0	-49.75	328.70	4.30	-45.45
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882941	0	42	-1.0	-49.50	333.16	0.33	-49.17
CC(CS(=O)(=O)[N-]C(=O)CCC1(C)CC1)C(C)(C)C	REAL250004882942	0	45	-1.0	-48.84	343.01	4.70	-44.14
CC(CS(=O)(=O)[N-]C(=O)C1CCC1F)C(C)(C)C	REAL250004882943	0	39	-1.0	-53.61	304.72	3.38	-50.23
COC1(CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CC1	REAL250004882944	0	43	-1.0	-52.67	334.20	3.50	-49.17
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF)C(C)(C)C	REAL250004882945	0	39	-1.0	-50.86	312.02	3.60	-47.26
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)CF)C(C)(C)C	REAL250004882946	0	41	-1.0	-44.17	318.97	3.30	-40.87
CC(CS(=O)(=O)[N-]C(=O)C1CC=CCO1)C(C)(C)C	REAL250004882947	0	41	-1.0	-52.59	319.61	3.16	-49.43
CC(CS(=O)(=O)[N-]C(=O)CC1CC(F)C1)C(C)(C)C	REAL250004882948	0	42	-1.0	-51.49	327.98	4.17	-47.32
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882949	0	45	-1.0	-48.51	351.00	4.79	-43.72
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N)C(C)(C)C	REAL250004882950	0	37	-1.0	-44.54	305.06	3.22	-41.32
CC(CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])C(C)(C)C	REAL250004882951	0	40	-1.0	-50.35	324.14	3.18	-47.17
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N)C(C)(C)C	REAL250004882952	0	37	-1.0	-57.18	301.03	3.06	-54.12
C=C(C)CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882953	0	42	-1.0	-48.20	329.21	3.99	-44.21
CCC(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)C(C)C	REAL250004882954	0	47	-1.0	-47.60	343.95	5.14	-42.46
CC(=CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)C(C)C	REAL250004882955	0	45	-1.0	-50.43	341.54	4.53	-45.90
CC(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)=C1CC1	REAL250004882956	0	40	-1.0	-52.48	318.44	4.36	-48.12
CC(CS(=O)(=O)[N-]C(=O)C1CC(F)C1)C(C)(C)C	REAL250004882957	0	39	-1.0	-45.93	306.35	3.38	-42.55
CCC(F)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882958	0	38	-1.0	-47.39	301.51	2.83	-44.56
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1)C(C)(C)C	REAL250004882959	0	45	-1.0	-50.51	335.48	4.16	-46.35
C#CC1(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CCCC1	REAL250004882960	0	44	-1.0	-51.61	341.74	4.81	-46.80
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CCO1	REAL250004882961	0	41	-1.0	-50.35	318.20	2.64	-47.71
CC(CS(=O)(=O)[N-]C(=O)CCC(N)=O)C(C)(C)C	REAL250004882962	0	39	-1.0	-49.05	311.22	-1.16	-50.21
CC(CS(=O)(=O)[N-]C(=O)C1CC1F)C(C)(C)C	REAL250004882963	0	36	-1.0	-45.11	290.86	2.89	-42.22
CC(CS(=O)(=O)[N-]C(=O)CN1N=CN=N1)C(C)(C)C	REAL250004882964	0	37	-1.0	-49.79	303.87	1.18	-48.61
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882965	0	45	-1.0	-48.58	346.50	4.74	-43.84
CC(CS(=O)(=O)[N-]C(=O)C=CC1CC1)C(C)(C)C	REAL250004882966	0	40	-1.0	-51.21	319.11	4.20	-47.01
CC(CS(=O)(=O)[N-]C(=O)C(F)CC1CC1)C(C)(C)C	REAL250004882967	0	42	-1.0	-47.70	333.42	4.38	-43.32
CC(CS(=O)(=O)[N-]C(=O)C1COC(=O)N1)C(C)(C)C	REAL250004882968	0	38	-1.0	-47.78	305.93	-1.38	-49.16
CC(CS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1)C(C)(C)C	REAL250004882969	0	38	-1.0	-47.87	305.98	-1.39	-49.26
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882970	0	43	-1.0	-52.44	334.90	4.92	-47.52
CC(CS(=O)(=O)[N-]C(=O)CCOC1CC1)C(C)(C)C	REAL250004882971	0	43	-1.0	-46.55	339.44	2.83	-43.72
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1)C(C)(C)C	REAL250004882972	0	42	-1.0	-56.24	323.74	3.89	-52.35
CCSC(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882973	0	42	-1.0	-51.04	336.52	3.91	-47.13
CC(CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)C(F)F	REAL250004882974	0	41	-1.0	-46.10	322.72	3.57	-42.53
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C)C(C)(C)C	REAL250004882975	0	39	-1.0	-50.54	305.44	3.47	-47.07
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882976	0	44	-1.0	-47.80	340.22	4.10	-43.70
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882977	0	39	-1.0	-46.45	324.87	3.87	-42.58
CCC(CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)OC	REAL250004882978	0	45	-1.0	-49.63	342.78	3.05	-46.58
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882979	0	45	-1.0	-51.00	345.90	4.79	-46.21
CC(CS(=O)(=O)[N-]C(=O)C12CC(C1)CO2)C(C)(C)C	REAL250004882980	0	41	-1.0	-52.51	317.68	1.96	-50.55
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1)C(C)(C)C	REAL250004882981	0	43	-1.0	-49.58	327.55	4.45	-45.13
CC(CS(=O)(=O)[N-]C(=O)CC1CC(=O)C1)C(C)(C)C	REAL250004882982	0	41	-1.0	-49.00	324.19	3.16	-45.84
CC(CS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1)C(C)(C)C	REAL250004882983	0	40	-1.0	-47.51	323.19	3.00	-44.51
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C(C)(C)C	REAL250004882984	0	42	-1.0	-41.99	331.01	3.41	-38.58
CC(CS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1)C(C)(C)C	REAL250004882985	0	42	-1.0	-50.19	326.54	3.94	-46.25
CCSCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882986	0	39	-1.0	-49.77	318.08	3.34	-46.43
CC(CS(=O)(=O)[N-]C(=O)C1CCC(C)O1)C(C)(C)C	REAL250004882987	0	43	-1.0	-53.78	330.93	3.27	-50.51
CC(CS(=O)(=O)[N-]C(=O)CC12CC(C1)C2)C(C)(C)C	REAL250004882988	0	43	-1.0	-50.15	327.32	4.67	-45.48
CCC=CC=CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882989	0	43	-1.0	-51.19	343.39	4.82	-46.37
CC(CS(=O)(=O)[N-]C(=O)CC1CC=CC1)C(C)(C)C	REAL250004882990	0	43	-1.0	-49.45	329.59	4.53	-44.92
CC(CS(=O)(=O)[N-]C(=O)CCCCCF)C(C)(C)C	REAL250004882991	0	44	-1.0	-49.44	344.63	4.47	-44.97
CC(CS(=O)(=O)[N-]C(=O)C1CC(=O)CO1)C(C)(C)C	REAL250004882992	0	39	-1.0	-50.10	312.42	1.55	-48.55
CC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2)C(C)(C)C	REAL250004882993	0	40	-1.0	-53.56	319.12	4.10	-49.46
CC(CS(=O)(=O)[N-]C(=O)C1=CCCOC1)C(C)(C)C	REAL250004882994	0	41	-1.0	-50.94	318.24	2.20	-48.74
C=CC1(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CCC1	REAL250004882995	0	43	-1.0	-51.62	328.58	4.60	-47.02
CC(CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2)C(C)(C)C	REAL250004882996	0	43	-1.0	-52.23	332.17	4.62	-47.61
CC(CS(=O)(=O)[N-]C(=O)C1COC(=O)O1)C(C)(C)C	REAL250004882997	0	37	-1.0	-49.59	302.15	2.33	-47.26
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004882998	0	39	-1.0	-51.45	306.49	1.99	-49.46
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21)C(C)(C)C	REAL250004882999	0	43	-1.0	-50.53	326.68	4.54	-45.99
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)=C1	REAL250004883000	0	41	-1.0	-56.86	328.51	3.18	-53.68
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F)C(C)(C)C	REAL250004883001	0	36	-1.0	-48.53	295.55	2.99	-45.54
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F)C(C)(C)C	REAL250004883002	0	36	-1.0	-47.81	297.06	2.95	-44.86
CC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2)C(C)(C)C	REAL250004883003	0	43	-1.0	-52.78	333.49	4.65	-48.13
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1)C(C)(C)C	REAL250004883004	0	39	-1.0	-55.09	311.91	3.24	-51.85
CC(CS(=O)(=O)[N-]C(=O)C(F)C1CCC1)C(C)(C)C	REAL250004883005	0	42	-1.0	-48.26	325.98	4.07	-44.19
CC(CS(=O)(=O)[N-]C(=O)C12CC(C1)OC2)C(C)(C)C	REAL250004883006	0	41	-1.0	-48.14	317.82	1.81	-46.33
CC(CS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C)C(C)(C)C	REAL250004883007	0	42	-1.0	-51.56	324.93	4.11	-47.45
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C)C(C)(C)C	REAL250004883008	0	43	-1.0	-51.74	326.07	1.93	-49.81
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F)C(C)(C)C	REAL250004883009	0	39	-1.0	-47.96	311.08	3.71	-44.25
CC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)F)C(C)(C)C	REAL250004883010	0	44	-1.0	-48.35	339.05	4.10	-44.25
CC(CS(=O)(=O)[N-]C(=O)CN1C=NC=N1)C(C)(C)C	REAL250004883011	0	38	-1.0	-53.65	308.52	3.87	-49.78
C#CCOCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004883012	0	38	-1.0	-53.19	313.91	2.77	-50.42
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250004883013	0	38	-1.0	-51.55	306.93	3.92	-47.63
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1)C(C)(C)C	REAL250004883014	0	37	-1.0	-47.30	298.44	-1.54	-48.84
CC(CS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32)C(C)(C)C	REAL250004883015	0	44	-1.0	-52.29	331.11	4.95	-47.34
CC(CS(=O)(=O)[N-]C(=O)C=CC1CCC1)C(C)(C)C	REAL250004883016	0	43	-1.0	-51.17	335.55	4.73	-46.44
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)O1	REAL250004883017	0	38	-1.0	-50.46	310.30	-0.24	-50.70
CCCCCCOCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883018	0	37	-1.0	-50.16	328.01	2.24	-47.92
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C(Cl)O1	REAL250004883019	0	22	-1.0	-47.45	244.55	-0.34	-47.79
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883020	0	29	-1.0	-54.89	281.08	0.09	-54.80
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883021	0	28	-1.0	-47.03	278.83	1.47	-45.56
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCOCC1	REAL250004883022	0	29	-1.0	-49.16	260.66	-1.12	-50.28
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C(F)C(F)=C1	REAL250004883023	0	25	-1.0	-44.27	257.76	1.27	-43.00
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1F	REAL250004883024	0	29	-1.0	-49.26	280.69	0.54	-48.72
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883025	0	28	-1.0	-52.58	276.35	1.42	-51.16
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883026	0	29	-1.0	-52.47	281.93	1.25	-51.22
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883027	0	26	-1.0	-50.32	265.91	1.53	-48.79
O=C(CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883028	0	28	-1.0	-48.12	273.86	1.80	-46.32
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883029	0	34	-1.0	-48.81	287.28	2.02	-46.79
O=C(CC1=CC=CC=C1Cl)[N-]S(=O)(=O)C1=COC=C1	REAL250004883030	0	28	-1.0	-49.96	281.37	2.16	-47.80
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883031	0	32	-1.0	-51.23	297.77	2.33	-48.90
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC(F)=CC(F)=C1	REAL250004883032	0	25	-1.0	-44.86	257.89	1.29	-43.57
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883033	0	32	-1.0	-53.52	295.77	1.09	-52.43
O=C(CN1CCSC1=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883034	0	27	-1.0	-55.97	271.32	-0.91	-56.88
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C(C)S1	REAL250004883035	0	28	-1.0	-51.78	276.23	1.59	-50.19
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883036	0	31	-1.0	-49.63	288.85	2.41	-47.22
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1F	REAL250004883037	0	28	-1.0	-50.76	271.76	1.86	-48.90
COC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC=C1C	REAL250004883038	0	32	-1.0	-52.41	294.60	1.18	-51.23
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883039	0	28	-1.0	-47.15	272.17	-2.13	-49.28
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883040	0	31	-1.0	-49.19	294.32	1.55	-47.64
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2CCC1C2	REAL250004883041	0	32	-1.0	-50.86	273.33	1.59	-49.27
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1Cl	REAL250004883042	0	25	-1.0	-52.59	257.61	1.66	-50.93
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C(F)C=C1	REAL250004883043	0	25	-1.0	-46.93	251.47	1.22	-45.71
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C(Cl)C=C1	REAL250004883044	0	25	-1.0	-47.20	261.79	1.67	-45.53
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CN=C1	REAL250004883045	0	24	-1.0	-49.76	240.04	-0.63	-50.39
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883046	0	25	-1.0	-48.01	257.67	0.85	-47.16
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C([N+](=O)[O-])C=C1	REAL250004883047	0	27	-1.0	-43.26	273.25	1.82	-41.44
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)SC=C1	REAL250004883048	0	25	-1.0	-50.85	253.17	0.75	-50.10
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004883049	0	25	-1.0	-51.72	258.06	0.87	-50.85
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC(Cl)=C1	REAL250004883050	0	25	-1.0	-50.08	261.80	1.66	-48.42
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883051	0	26	-1.0	-51.96	260.02	0.43	-51.53
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883052	0	29	-1.0	-51.36	274.48	0.46	-50.90
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1F	REAL250004883053	0	25	-1.0	-56.73	249.63	1.23	-55.50
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004883054	0	25	-1.0	-52.90	245.07	1.15	-51.75
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883055	0	31	-1.0	-48.40	288.84	2.54	-45.86
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCCC1	REAL250004883056	0	31	-1.0	-49.45	269.61	1.30	-48.15
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883057	0	34	-1.0	-52.22	305.22	3.07	-49.15
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CSC=C1	REAL250004883058	0	22	-1.0	-51.68	236.23	-0.00	-51.68
O=C(CCC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883059	0	31	-1.0	-46.06	295.25	2.61	-43.45
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(F)=C1	REAL250004883060	0	29	-1.0	-54.55	279.02	0.53	-54.02
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CO1	REAL250004883061	0	25	-1.0	-51.60	245.82	-0.16	-51.76
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883062	0	29	-1.0	-49.90	262.80	1.29	-48.61
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883063	0	32	-1.0	-54.66	300.13	0.87	-53.79
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC2=C(N1)SC=C2	REAL250004883064	0	26	-1.0	-49.45	268.66	-0.03	-49.48
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883065	0	26	-1.0	-49.52	266.21	1.51	-48.01
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1(C)C	REAL250004883066	0	38	-1.0	-51.04	325.45	3.29	-47.75
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883067	0	34	-1.0	-48.57	310.25	3.21	-45.36
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883068	0	29	-1.0	-54.70	274.55	0.45	-54.25
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883069	0	32	-1.0	-49.43	296.95	1.03	-48.40
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C2OCOC2=C1	REAL250004883070	0	28	-1.0	-50.27	271.09	-0.17	-50.44
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883071	0	26	-1.0	-46.62	265.88	1.54	-45.08
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883072	0	28	-1.0	-51.88	261.11	1.82	-50.06
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883073	0	31	-1.0	-52.51	282.52	2.48	-50.03
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC(C)=C1	REAL250004883074	0	31	-1.0	-54.04	287.88	2.47	-51.57
O=C(CC1=CC=C(Cl)C=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883075	0	28	-1.0	-46.13	284.18	2.25	-43.88
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883076	0	34	-1.0	-48.32	293.14	2.13	-46.19
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883077	0	32	-1.0	-51.06	296.33	1.40	-49.66
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC(F)=C1	REAL250004883078	0	25	-1.0	-50.61	251.48	1.22	-49.39
O=C(CC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883079	0	28	-1.0	-46.17	273.85	1.80	-44.37
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CS1	REAL250004883080	0	22	-1.0	-50.92	236.27	0.07	-50.85
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C(F)C=C1F	REAL250004883081	0	25	-1.0	-49.81	256.02	1.30	-48.51
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1C	REAL250004883082	0	34	-1.0	-50.51	305.87	2.94	-47.57
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883083	0	34	-1.0	-53.32	309.34	0.53	-52.79
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=NN1C	REAL250004883084	0	28	-1.0	-52.10	265.01	-0.69	-52.79
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883085	0	34	-1.0	-48.58	311.52	0.77	-47.81
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883086	0	31	-1.0	-46.24	291.08	-0.47	-46.71
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883087	0	27	-1.0	-56.47	262.52	-0.15	-56.62
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C2N=CC=CN2N=C1	REAL250004883088	0	27	-1.0	-65.03	268.78	-0.01	-65.04
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883089	0	31	-1.0	-52.54	287.95	2.59	-49.95
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(C)=C1	REAL250004883090	0	31	-1.0	-52.10	282.52	2.49	-49.61
O=C(CC1=CC=CC=C1F)[N-]S(=O)(=O)C1=COC=C1	REAL250004883091	0	28	-1.0	-52.13	272.87	1.77	-50.36
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883092	0	32	-1.0	-51.63	296.44	2.37	-49.26
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883093	0	28	-1.0	-53.41	266.47	1.82	-51.59
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1C	REAL250004883094	0	31	-1.0	-54.16	283.44	2.35	-51.81
O=C(CSC1=CC=NC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883095	0	28	-1.0	-47.18	281.09	0.43	-46.75
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883096	0	32	-1.0	-52.11	294.01	2.23	-49.88
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883097	0	32	-1.0	-51.42	296.95	1.03	-50.39
O=C(CCC1CCCCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883098	0	37	-1.0	-47.91	309.62	2.71	-45.20
O=C(CCCC1=CC=CS1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883099	0	31	-1.0	-48.95	300.57	2.42	-46.53
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004883100	0	31	-1.0	-52.50	297.82	2.20	-50.30
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883101	0	31	-1.0	-52.80	297.94	2.17	-50.63
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004883102	0	27	-1.0	-49.83	270.17	-0.46	-50.29
CN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883103	0	25	-1.0	-51.47	249.48	-1.18	-52.65
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004883104	0	27	-1.0	-48.58	281.80	0.71	-47.87
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC=CCC1	REAL250004883105	0	29	-1.0	-48.77	261.45	1.19	-47.58
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C(C)O1	REAL250004883106	0	28	-1.0	-51.78	267.71	0.67	-51.11
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883107	0	32	-1.0	-51.79	294.92	2.78	-49.01
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883108	0	32	-1.0	-51.70	297.77	2.33	-49.37
O=C(COC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883109	0	29	-1.0	-48.28	282.77	1.72	-46.56
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C(Cl)S1	REAL250004883110	0	22	-1.0	-46.37	253.27	0.70	-45.67
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883111	0	32	-1.0	-51.36	298.78	2.91	-48.45
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883112	0	31	-1.0	-49.69	284.20	2.22	-47.47
O=C(CN1C=CC=CC1=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883113	0	28	-1.0	-57.92	271.62	0.36	-57.56
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C2CCCC2=C1	REAL250004883114	0	32	-1.0	-54.20	290.63	3.06	-51.14
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883115	0	33	-1.0	-46.81	305.98	1.30	-45.51
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883116	0	32	-1.0	-52.61	300.13	0.88	-51.73
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883117	0	29	-1.0	-53.34	279.56	-2.06	-55.40
O=C(CCC1=CC=CC=C1F)[N-]S(=O)(=O)C1=COC=C1	REAL250004883118	0	31	-1.0	-51.30	294.41	2.58	-48.72
N#CCSCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883119	0	23	-1.0	-51.10	251.31	-0.18	-51.28
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC2=CC=CC=C2O1	REAL250004883120	0	28	-1.0	-53.30	274.55	1.42	-51.88
CC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004883121	0	34	-1.0	-48.01	302.28	2.99	-45.02
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883122	0	26	-1.0	-52.99	249.15	0.99	-52.00
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC2=C(CCC2)S1	REAL250004883123	0	29	-1.0	-52.79	282.14	2.09	-50.70
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883124	0	32	-1.0	-51.34	298.77	2.92	-48.42
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883125	0	26	-1.0	-44.30	256.93	-4.15	-48.45
CCSCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883126	0	28	-1.0	-45.89	273.63	0.88	-45.01
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883127	0	28	-1.0	-52.72	270.89	0.65	-52.07
NC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883128	0	29	-1.0	-62.61	279.57	-2.07	-64.68
CN1CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1=O	REAL250004883129	0	32	-1.0	-49.26	285.99	-0.74	-50.00
CN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CC1=O	REAL250004883130	0	28	-1.0	-46.64	269.54	-0.05	-46.69
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883131	0	32	-1.0	-51.12	292.95	1.07	-50.05
CCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=NN1C	REAL250004883132	0	31	-1.0	-52.83	287.34	0.04	-52.79
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=NN1C	REAL250004883133	0	34	-1.0	-53.27	308.84	0.82	-52.45
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883134	0	28	-1.0	-46.42	269.59	-1.25	-47.67
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883135	0	32	-1.0	-50.06	285.35	-0.15	-50.21
O=C([N-]S(=O)(=O)C1=COC=C1)C1COCCO1	REAL250004883136	0	27	-1.0	-49.48	252.56	-1.85	-51.33
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883137	0	27	-1.0	-46.23	261.55	0.44	-45.79
O=C(COC1CCCCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883138	0	35	-1.0	-50.91	303.91	1.76	-49.15
CCOCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883139	0	31	-1.0	-49.40	284.46	-0.44	-49.84
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883140	0	31	-1.0	-46.37	283.23	-0.46	-46.83
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883141	0	29	-1.0	-54.34	277.68	-1.26	-55.60
CN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(=O)NC1=O	REAL250004883142	0	28	-1.0	-53.57	273.27	-2.48	-56.05
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883143	0	26	-1.0	-57.40	250.43	-0.39	-57.79
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NOC2=C1CCCC2	REAL250004883144	0	31	-1.0	-56.04	283.73	0.99	-55.05
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C([N+](=O)[O-])N1	REAL250004883145	0	25	-1.0	-42.31	262.02	0.36	-41.95
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883146	0	29	-1.0	-48.71	279.82	-0.11	-48.82
O=C(COCC1CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883147	0	29	-1.0	-50.60	273.68	0.68	-49.92
CC(C)(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883148	0	34	-1.0	-46.94	308.43	-0.10	-47.04
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883149	0	28	-1.0	-52.81	266.47	1.83	-50.98
O=C(CC1CCCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883150	0	31	-1.0	-48.73	270.63	1.39	-47.34
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883151	0	32	-1.0	-58.99	294.25	2.63	-56.36
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1C	REAL250004883152	0	31	-1.0	-52.64	277.95	2.36	-50.28
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883153	0	25	-1.0	-47.56	257.43	0.68	-46.88
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883154	0	36	-1.0	-47.75	304.96	2.86	-44.89
N#CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883155	0	29	-1.0	-57.54	287.31	2.31	-55.23
CCC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004883156	0	34	-1.0	-50.16	303.95	2.94	-47.22
CCCCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883157	0	33	-1.0	-47.60	293.43	1.86	-45.74
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883158	0	32	-1.0	-50.63	300.93	-2.60	-53.23
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883159	0	28	-1.0	-54.74	267.94	-2.92	-57.66
O=C(CC1CCCO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883160	0	29	-1.0	-53.88	263.54	-0.18	-54.06
COCCSCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883161	0	29	-1.0	-47.89	285.63	-0.85	-48.74
O=C(CCCC1CCCCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883162	0	40	-1.0	-48.01	331.13	3.48	-44.53
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883163	0	29	-1.0	-47.74	273.52	-0.57	-48.31
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883164	0	26	-1.0	-44.18	251.45	-0.20	-44.38
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883165	0	29	-1.0	-44.11	270.25	0.50	-43.61
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883166	0	32	-1.0	-44.85	290.39	1.30	-43.55
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883167	0	28	-1.0	-46.78	266.67	-2.74	-49.52
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883168	0	25	-1.0	-52.98	249.41	-0.14	-53.12
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2=CC=CC=C2)CC1	REAL250004883169	0	32	-1.0	-50.79	288.58	3.55	-47.24
C=CCSCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883170	0	26	-1.0	-48.81	264.77	0.64	-48.17
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)OC=C1	REAL250004883171	0	25	-1.0	-52.83	245.38	-0.28	-53.11
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C(C)O1	REAL250004883172	0	31	-1.0	-54.77	292.80	1.27	-53.50
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N1C	REAL250004883173	0	29	-1.0	-53.32	269.31	1.49	-51.83
CN1C=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883174	0	28	-1.0	-49.30	279.31	1.72	-47.58
CN1C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC=C1[N+](=O)[O-]	REAL250004883175	0	28	-1.0	-42.25	274.84	2.43	-39.82
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883176	0	29	-1.0	-53.42	283.07	-1.07	-54.49
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883177	0	29	-1.0	-55.24	280.79	2.16	-53.08
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883178	0	28	-1.0	-48.93	267.52	1.90	-47.03
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C2OCCC2=C1	REAL250004883179	0	30	-1.0	-51.79	280.96	1.00	-50.79
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC(C2CC2)=NN1	REAL250004883180	0	29	-1.0	-46.59	278.06	-0.48	-47.07
CC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)CC(C)(C)C	REAL250004883181	0	39	-1.0	-47.98	313.38	2.30	-45.68
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C(C)N1C	REAL250004883182	0	32	-1.0	-58.77	289.46	1.63	-57.14
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883183	0	28	-1.0	-47.95	269.60	0.65	-47.30
O=C(CCC1=CC=CS1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883184	0	28	-1.0	-47.33	279.07	1.63	-45.70
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883185	0	29	-1.0	-50.81	285.12	2.15	-48.66
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883186	0	27	-1.0	-47.67	266.18	-0.11	-47.78
O=C(COCC1=CC=CC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883187	0	32	-1.0	-52.04	301.92	2.14	-49.90
O=C(COC1CCCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883188	0	32	-1.0	-50.98	286.95	1.15	-49.83
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883189	0	31	-1.0	-46.58	286.96	-1.92	-48.50
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883190	0	28	-1.0	-47.72	269.84	-0.28	-48.00
CN(CC(=O)[N-]S(=O)(=O)C1=COC=C1)S(C)(=O)=O	REAL250004883191	0	29	-1.0	-45.34	281.81	-3.73	-49.07
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883192	0	28	-1.0	-57.04	265.02	-1.18	-58.22
CC(C)SCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883193	0	28	-1.0	-49.15	270.24	0.71	-48.44
CCCCSCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883194	0	31	-1.0	-48.57	294.96	1.66	-46.91
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC(F)=CC=C1F	REAL250004883195	0	25	-1.0	-52.08	256.04	1.30	-50.78
CC1=CC(OCC(=O)[N-]S(=O)(=O)C2=COC=C2)=NO1	REAL250004883196	0	28	-1.0	-52.83	276.20	-1.40	-54.23
COC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883197	0	29	-1.0	-54.93	278.80	1.79	-53.14
O=C(CCN1C=CC=CC1=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883198	0	31	-1.0	-57.09	292.64	0.81	-56.28
NC(=O)NCCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883199	0	33	-1.0	-55.65	304.16	-4.14	-59.79
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883200	0	31	-1.0	-49.73	286.83	1.19	-48.54
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883201	0	30	-1.0	-48.97	284.58	0.51	-48.46
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883202	0	34	-1.0	-45.87	304.84	-1.51	-47.38
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883203	0	30	-1.0	-47.89	287.66	0.63	-47.26
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC(=O)N(C2CC2)C1	REAL250004883204	0	33	-1.0	-46.13	296.58	0.25	-45.88
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883205	0	33	-1.0	-48.41	307.89	1.26	-47.15
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC2=CNN=C21	REAL250004883206	0	28	-1.0	-69.49	271.71	-0.07	-69.56
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C2NN=CC2=CC=C1	REAL250004883206	1	28	-1.0	-55.76	269.50	-0.06	-55.82
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC1(Cl)Cl	REAL250004883207	0	22	-1.0	-45.26	250.96	0.56	-44.70
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004883208	0	28	-1.0	-51.46	279.58	1.66	-49.80
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1C	REAL250004883209	0	35	-1.0	-58.69	311.20	2.51	-56.18
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883210	0	32	-1.0	-58.85	293.80	2.38	-56.47
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1[N+](=O)[O-]	REAL250004883211	0	27	-1.0	-64.28	269.57	2.41	-61.87
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC([N+](=O)[O-])=C1	REAL250004883212	0	27	-1.0	-51.29	273.26	1.81	-49.48
CCCCCCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883213	0	39	-1.0	-47.87	336.42	3.42	-44.45
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883214	0	29	-1.0	-58.34	272.40	1.72	-56.62
CCCCCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883215	0	36	-1.0	-47.62	314.92	2.64	-44.98
CC(C)(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004883216	0	34	-1.0	-50.75	300.06	2.66	-48.09
COC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004883217	0	32	-1.0	-52.67	299.77	1.90	-50.77
O=C(CCCC1=CC=CC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883218	0	34	-1.0	-49.37	310.34	3.32	-46.05
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883219	0	31	-1.0	-46.63	288.42	-0.71	-47.34
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN2C=CC=CC2=N1	REAL250004883220	0	28	-1.0	-61.58	273.81	1.45	-60.13
CCCSCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883221	0	28	-1.0	-48.71	273.46	0.87	-47.84
CC(=CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250004883222	0	29	-1.0	-49.94	265.03	1.50	-48.44
COC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC=N1	REAL250004883223	0	28	-1.0	-49.38	272.43	-2.15	-51.53
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=NC(Cl)=C1	REAL250004883224	0	24	-1.0	-45.99	257.10	-0.21	-46.20
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CN1	REAL250004883225	0	27	-1.0	-61.14	268.60	-4.36	-65.50
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC2=C1OCO2	REAL250004883226	0	28	-1.0	-57.36	270.44	0.47	-56.89
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883227	0	33	-1.0	-50.82	288.44	2.67	-48.15
CC(=CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004883228	0	32	-1.0	-50.13	297.26	3.05	-47.08
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883229	0	29	-1.0	-51.68	262.87	1.36	-50.32
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883230	0	28	-1.0	-47.81	265.95	-0.13	-47.94
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883231	0	32	-1.0	-54.68	296.40	1.37	-53.31
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883232	0	31	-1.0	-50.24	291.66	0.32	-49.92
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C(Cl)N=CS1	REAL250004883233	0	21	-1.0	-49.73	245.17	-1.34	-51.07
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)SC=C1	REAL250004883234	0	31	-1.0	-51.94	292.88	2.02	-49.92
CCCCSC(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883235	0	34	-1.0	-49.87	313.51	2.22	-47.65
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883236	0	27	-1.0	-48.27	273.64	-0.35	-48.62
CC(C)CCSCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883237	0	34	-1.0	-48.50	312.53	2.17	-46.33
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883238	0	31	-1.0	-51.41	278.71	0.45	-50.96
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883239	0	34	-1.0	-51.22	303.83	1.27	-49.95
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883240	0	31	-1.0	-49.76	279.94	1.61	-48.15
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004883241	0	28	-1.0	-48.68	279.56	1.64	-47.04
CCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)SC=C1	REAL250004883242	0	28	-1.0	-51.20	273.64	1.48	-49.72
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883243	0	24	-1.0	-62.77	248.96	-4.21	-66.98
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC2=C1CCC2	REAL250004883244	0	32	-1.0	-55.04	287.56	3.02	-52.02
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883245	0	34	-1.0	-53.47	309.07	0.73	-52.74
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883246	0	32	-1.0	-51.37	293.67	1.40	-49.97
CC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250004883247	0	31	-1.0	-47.71	275.32	1.57	-46.14
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883248	0	37	-1.0	-48.95	297.70	2.26	-46.69
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883249	0	35	-1.0	-47.75	305.87	3.02	-44.73
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004883250	0	27	-1.0	-49.72	274.65	-0.33	-50.05
C=CCCOCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883251	0	29	-1.0	-50.00	276.32	0.46	-49.54
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(=O)N1	REAL250004883252	0	28	-1.0	-66.87	269.26	-1.02	-67.89
COCCOCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883253	0	32	-1.0	-48.00	296.59	-1.95	-49.95
O=C([N-]S(=O)(=O)C1=COC=C1)C1CNC(=O)C1	REAL250004883254	0	26	-1.0	-45.09	247.98	-3.67	-48.76
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883255	0	34	-1.0	-50.78	305.23	1.36	-49.42
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883256	0	34	-1.0	-50.01	302.57	1.19	-48.82
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883257	0	37	-1.0	-50.82	322.79	1.89	-48.93
COCCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883258	0	31	-1.0	-47.36	284.10	-0.63	-47.99
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CSC(C2CC2)=N1	REAL250004883259	0	28	-1.0	-55.77	282.58	0.18	-55.59
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883260	0	32	-1.0	-50.51	296.54	1.15	-49.36
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1C1CC1	REAL250004883261	0	32	-1.0	-53.01	294.74	0.69	-52.32
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C2COCC2=C1	REAL250004883262	0	30	-1.0	-51.53	281.05	0.45	-51.08
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004883263	0	24	-1.0	-50.23	253.17	-1.08	-51.31
O=C(C=CC1=CSC=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883264	0	25	-1.0	-54.06	263.80	-0.57	-54.63
CC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCCCC1	REAL250004883265	0	40	-1.0	-47.87	322.12	3.13	-44.74
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883266	0	25	-1.0	-47.16	244.01	-0.70	-47.86
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883267	0	28	-1.0	-46.48	276.97	-3.80	-50.28
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C(F)(F)F)CC1	REAL250004883268	0	25	-1.0	-46.42	253.05	0.82	-45.60
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883269	0	28	-1.0	-51.33	270.26	-0.47	-51.80
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883270	0	31	-1.0	-48.20	287.76	0.72	-47.48
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883271	0	31	-1.0	-49.84	288.86	2.40	-47.44
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCCCC1	REAL250004883272	0	34	-1.0	-49.28	280.39	1.71	-47.57
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883273	0	29	-1.0	-46.26	288.30	2.13	-44.13
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC(F)=C1F	REAL250004883274	0	25	-1.0	-55.30	255.92	1.29	-54.01
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCOCC1	REAL250004883275	0	32	-1.0	-48.28	274.45	-0.71	-48.99
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1C	REAL250004883276	0	34	-1.0	-54.41	312.07	0.66	-53.75
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004883277	0	37	-1.0	-48.54	308.12	2.63	-45.91
O=C(CC1=CC=CC(Cl)=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883278	0	28	-1.0	-47.54	284.18	2.24	-45.30
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883279	0	33	-1.0	-47.63	285.39	1.54	-46.09
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883280	0	33	-1.0	-49.34	296.43	0.89	-48.45
CCSC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)C	REAL250004883281	0	34	-1.0	-50.75	304.41	2.01	-48.74
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883282	0	36	-1.0	-47.97	302.68	2.06	-45.91
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883283	0	28	-1.0	-56.75	271.03	1.89	-54.86
O=C(CCN1CCCC1=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883284	0	32	-1.0	-54.99	293.50	-0.19	-55.18
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883285	0	34	-1.0	-50.32	305.63	2.90	-47.42
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCOC1	REAL250004883286	0	29	-1.0	-47.16	260.61	-1.10	-48.26
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CSC=N1	REAL250004883287	0	21	-1.0	-54.83	230.78	-2.05	-56.88
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)C1=COC=C1	REAL250004883288	0	35	-1.0	-49.94	292.14	2.31	-47.63
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C(C2CC2)C=CS1	REAL250004883289	0	29	-1.0	-53.21	281.87	2.17	-51.04
O=C(CCCN1C=CC=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883290	0	31	-1.0	-54.82	291.34	0.50	-54.32
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883291	0	35	-1.0	-55.82	317.71	0.01	-55.81
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=CO1	REAL250004883292	0	24	-1.0	-53.61	240.31	-3.62	-57.23
COC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)SC=C1	REAL250004883293	0	26	-1.0	-59.24	264.46	0.39	-58.85
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883294	0	34	-1.0	-50.29	305.80	2.93	-47.36
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1Cl	REAL250004883295	0	28	-1.0	-50.50	280.49	2.25	-48.25
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004883296	0	31	-1.0	-50.44	269.82	1.15	-49.29
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1=O	REAL250004883297	0	28	-1.0	-70.06	268.43	0.26	-69.80
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC2=CC=CC=C21	REAL250004883298	0	32	-1.0	-50.50	289.76	2.80	-47.70
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883299	0	29	-1.0	-50.98	279.06	-3.52	-54.50
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883300	0	34	-1.0	-48.65	304.18	3.02	-45.63
COC(=O)NCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883301	0	32	-1.0	-48.71	300.56	-2.73	-51.44
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883302	0	32	-1.0	-49.23	283.33	1.96	-47.27
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883303	0	36	-1.0	-48.12	305.66	1.99	-46.13
CCC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)C	REAL250004883304	0	36	-1.0	-48.40	295.64	1.74	-46.66
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=C(C2CC2)S1	REAL250004883305	0	28	-1.0	-50.02	284.33	0.62	-49.40
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC=C1F	REAL250004883306	0	28	-1.0	-47.42	271.76	1.85	-45.57
COC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(C)=NN1C	REAL250004883307	0	32	-1.0	-55.09	304.67	-1.84	-56.93
O=C(COCC1CCCO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883308	0	33	-1.0	-55.62	299.10	-0.43	-56.05
O=C([N-]S(=O)(=O)C1=COC=C1)C1=COC2=CC=CC=C12	REAL250004883309	0	28	-1.0	-55.11	273.19	1.38	-53.73
O=C([N-]S(=O)(=O)C1=COC=C1)C1COC2=CC=CC=C21	REAL250004883310	0	30	-1.0	-51.97	280.90	0.79	-51.18
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883311	0	33	-1.0	-50.44	295.49	0.25	-50.19
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883312	0	30	-1.0	-61.82	292.57	-2.92	-64.74
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883313	0	28	-1.0	-52.33	267.61	-0.57	-52.90
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883314	0	26	-1.0	-50.34	270.87	0.21	-50.13
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883315	0	34	-1.0	-48.87	305.21	3.01	-45.86
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883316	0	28	-1.0	-51.42	270.99	-0.31	-51.73
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883317	0	27	-1.0	-44.60	267.07	-4.16	-48.76
CCCCOCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883318	0	31	-1.0	-50.05	285.01	0.68	-49.37
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN2C=NN=C2C=C1	REAL250004883319	0	27	-1.0	-45.33	266.07	2.43	-42.90
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004883320	0	32	-1.0	-47.29	287.95	-1.26	-48.55
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883321	0	32	-1.0	-47.44	278.35	-0.37	-47.81
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883322	0	27	-1.0	-50.01	273.15	-0.44	-50.45
CSCC(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883323	0	28	-1.0	-46.08	270.57	0.55	-45.53
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1F	REAL250004883324	0	31	-1.0	-49.77	289.41	2.29	-47.48
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883325	0	34	-1.0	-58.45	310.03	-1.31	-59.76
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(C)=C1	REAL250004883326	0	32	-1.0	-50.60	290.51	1.14	-49.46
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2=CC=CC=C21	REAL250004883327	0	29	-1.0	-51.01	272.49	2.29	-48.72
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004883328	0	34	-1.0	-49.97	283.92	1.73	-48.24
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=CO1	REAL250004883329	0	30	-1.0	-54.70	281.80	-2.22	-56.92
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883330	0	34	-1.0	-50.43	312.37	0.88	-49.55
O=C(COC1CCOCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883331	0	33	-1.0	-51.54	295.10	-0.63	-52.17
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883332	0	39	-1.0	-48.87	324.91	2.93	-45.94
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCSCC1	REAL250004883333	0	29	-1.0	-46.43	269.00	1.03	-45.40
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883334	0	31	-1.0	-58.87	288.92	0.16	-58.71
CC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883335	0	40	-1.0	-50.46	326.01	3.30	-47.16
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883336	0	37	-1.0	-48.82	301.09	2.41	-46.41
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)(C)C	REAL250004883337	0	33	-1.0	-47.28	273.90	0.98	-46.30
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883338	0	37	-1.0	-50.03	309.66	2.71	-47.32
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883339	0	40	-1.0	-49.05	325.81	3.99	-45.06
O=C(CCC1CCCCO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883340	0	35	-1.0	-49.28	303.45	0.67	-48.61
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883341	0	32	-1.0	-45.13	292.07	0.45	-44.68
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883342	0	35	-1.0	-51.67	303.76	1.78	-49.89
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2CCC1O2	REAL250004883343	0	30	-1.0	-46.61	261.09	-0.92	-47.53
CCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=NN1CC	REAL250004883344	0	33	-1.0	-55.32	299.35	-0.72	-56.04
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC(F)=C1	REAL250004883345	0	31	-1.0	-46.83	290.77	2.34	-44.49
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=NN1C	REAL250004883346	0	27	-1.0	-54.61	260.10	-2.19	-56.80
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CS1	REAL250004883347	0	28	-1.0	-48.67	276.36	1.46	-47.21
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883348	0	33	-1.0	-48.20	284.17	1.21	-46.99
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC2=C(C=CO2)S1	REAL250004883349	0	25	-1.0	-52.15	263.77	0.39	-51.76
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883350	0	34	-1.0	-50.25	305.79	2.92	-47.33
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CSC=C1	REAL250004883351	0	28	-1.0	-48.33	275.43	1.28	-47.05
CCOC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC=N1	REAL250004883352	0	31	-1.0	-49.53	294.28	-1.21	-50.74
CCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=CO1	REAL250004883353	0	27	-1.0	-54.12	261.80	-2.84	-56.96
CCCCSCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883354	0	34	-1.0	-45.70	316.63	2.45	-43.25
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883355	0	35	-1.0	-49.96	304.54	2.66	-47.30
CSCCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883356	0	31	-1.0	-47.13	295.16	1.54	-45.59
O=C(CC1CCOC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883357	0	29	-1.0	-48.17	261.66	-1.19	-49.36
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883358	0	27	-1.0	-58.56	278.04	0.49	-58.07
CC1CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883359	0	34	-1.0	-50.02	283.93	1.74	-48.28
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C2C=CC=CN2N=C1	REAL250004883360	0	28	-1.0	-58.92	271.95	0.82	-58.10
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCCCCC1	REAL250004883361	0	37	-1.0	-50.19	290.96	2.18	-48.01
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CO1	REAL250004883362	0	28	-1.0	-51.49	268.29	0.92	-50.57
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883363	0	28	-1.0	-49.43	272.89	1.88	-47.55
CC1CCC(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883364	0	35	-1.0	-50.24	306.61	0.62	-49.62
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883365	0	33	-1.0	-46.64	274.85	1.12	-45.52
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883366	0	39	-1.0	-48.46	332.10	3.15	-45.31
O=C(CCC1CCOCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883367	0	35	-1.0	-48.73	300.77	0.33	-48.40
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883368	0	31	-1.0	-52.80	290.17	1.78	-51.02
O=C(CCCC1CCCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883369	0	37	-1.0	-48.04	314.64	2.90	-45.14
CN1N=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1C1CC1	REAL250004883370	0	32	-1.0	-59.85	299.23	0.78	-59.07
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883371	0	27	-1.0	-49.37	256.27	0.05	-49.32
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883372	0	39	-1.0	-47.49	328.39	3.11	-44.38
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCCC1	REAL250004883373	0	34	-1.0	-49.34	288.86	1.92	-47.42
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(F)=C1	REAL250004883374	0	28	-1.0	-56.30	271.02	1.90	-54.40
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883375	0	25	-1.0	-51.07	253.13	0.69	-50.38
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004883376	0	23	-1.0	-45.16	257.87	0.64	-44.52
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883377	0	28	-1.0	-53.60	267.30	0.55	-53.05
O=C(CCC1CCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883378	0	31	-1.0	-48.18	277.16	1.60	-46.58
NC(=O)CN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004883379	0	28	-1.0	-64.75	281.51	-5.62	-70.37
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883380	0	32	-1.0	-49.54	297.36	0.13	-49.41
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC1C1CCCCC1	REAL250004883381	0	38	-1.0	-52.09	315.17	3.29	-48.80
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1=COC=C1	REAL250004883382	0	24	-1.0	-42.83	247.06	-0.09	-42.92
O=C(CC1CCCCCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883383	0	37	-1.0	-48.69	298.99	2.40	-46.29
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CN(C)N=C1	REAL250004883384	0	31	-1.0	-53.12	289.19	0.07	-53.05
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883385	0	39	-1.0	-49.58	326.58	2.76	-46.82
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883386	0	28	-1.0	-48.78	269.59	0.49	-48.29
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883387	0	36	-1.0	-49.99	294.37	1.66	-48.33
O=C(CCC1CCCOC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883388	0	35	-1.0	-47.76	300.68	0.34	-47.42
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883389	0	27	-1.0	-55.35	256.95	-0.08	-55.43
CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004883390	0	31	-1.0	-51.32	271.18	1.05	-50.27
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1(C)C	REAL250004883391	0	34	-1.0	-50.47	290.00	1.87	-48.60
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883392	0	32	-1.0	-49.14	282.88	-0.47	-49.61
N#CC1=CSC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883393	0	23	-1.0	-48.37	257.19	0.46	-47.91
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883394	0	34	-1.0	-47.96	306.23	1.16	-46.80
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NN1C	REAL250004883395	0	34	-1.0	-59.49	309.04	0.54	-58.95
COC1=CSC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883396	0	26	-1.0	-50.61	266.76	-0.60	-51.21
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883397	0	39	-1.0	-47.66	332.49	3.15	-44.51
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883398	0	31	-1.0	-48.47	291.51	1.48	-46.99
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883399	0	28	-1.0	-53.37	273.10	-2.24	-55.61
O=C(COC1CCOC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883400	0	30	-1.0	-49.97	277.43	-1.46	-51.43
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC12CCCC2	REAL250004883401	0	32	-1.0	-50.79	280.45	2.06	-48.73
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC(F)(F)C1	REAL250004883402	0	25	-1.0	-43.94	247.42	0.21	-43.73
CCCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883403	0	31	-1.0	-51.58	281.82	1.49	-50.09
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883404	0	36	-1.0	-51.32	293.96	1.39	-49.93
COCCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004883405	0	35	-1.0	-51.40	307.26	0.18	-51.22
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883406	0	26	-1.0	-57.48	254.24	0.65	-56.83
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883407	0	32	-1.0	-51.95	281.56	0.69	-51.26
COC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC=C1F	REAL250004883408	0	29	-1.0	-47.33	280.76	0.52	-46.81
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883409	0	28	-1.0	-49.46	283.21	2.32	-47.14
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCO1	REAL250004883410	0	29	-1.0	-52.07	262.14	-1.09	-53.16
CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)COC1	REAL250004883411	0	29	-1.0	-50.45	261.73	-1.33	-51.78
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004883412	0	40	-1.0	-50.14	317.91	3.27	-46.87
COCC(C)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883413	0	31	-1.0	-48.80	278.60	-0.76	-49.56
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883414	0	31	-1.0	-48.02	285.72	0.90	-47.12
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883415	0	27	-1.0	-49.17	262.28	-0.05	-49.22
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883416	0	37	-1.0	-49.46	303.59	2.18	-47.28
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883417	0	31	-1.0	-51.68	279.30	2.56	-49.12
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCNC(=O)C1	REAL250004883418	0	29	-1.0	-48.90	266.45	-2.69	-51.59
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883419	0	29	-1.0	-45.44	280.42	-1.87	-47.31
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883420	0	27	-1.0	-49.20	256.33	0.01	-49.19
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883421	0	28	-1.0	-47.51	284.45	-0.14	-47.65
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883422	0	31	-1.0	-49.66	271.62	1.39	-48.27
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC12CCC2	REAL250004883423	0	29	-1.0	-50.71	265.27	1.47	-49.24
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883424	0	33	-1.0	-56.80	301.04	1.08	-55.72
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883425	0	33	-1.0	-48.32	281.92	1.39	-46.93
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=CC(F)=C1	REAL250004883426	0	24	-1.0	-45.22	246.46	-0.58	-45.80
CCCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004883427	0	34	-1.0	-52.15	295.06	1.88	-50.27
CCC(=CC(=O)[N-]S(=O)(=O)C1=COC=C1)CC	REAL250004883428	0	31	-1.0	-49.66	277.20	1.55	-48.11
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883429	0	27	-1.0	-50.01	261.49	0.01	-50.00
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC=C1Cl	REAL250004883430	0	28	-1.0	-47.84	280.49	2.25	-45.59
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004883431	0	34	-1.0	-48.58	291.18	2.00	-46.58
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004883432	0	32	-1.0	-51.36	283.70	1.99	-49.37
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883433	0	31	-1.0	-51.06	271.71	1.21	-49.85
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCSC1	REAL250004883434	0	26	-1.0	-44.58	250.28	0.36	-44.22
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883435	0	27	-1.0	-51.88	262.84	-0.06	-51.94
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883435	1	27	-1.0	-53.42	263.45	-0.44	-53.86
O=C(CC1CCSCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883436	0	32	-1.0	-46.66	287.15	1.70	-44.96
CCOC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)C	REAL250004883437	0	37	-1.0	-50.75	316.02	1.49	-49.26
O=C(CN1C=C(C2CC2)N=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883438	0	31	-1.0	-55.68	293.39	-0.04	-55.72
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883439	0	28	-1.0	-53.84	269.02	0.47	-53.37
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883440	0	30	-1.0	-46.08	279.23	0.06	-46.02
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883441	0	32	-1.0	-47.50	291.62	2.26	-45.24
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C(C2CC2)S1	REAL250004883442	0	29	-1.0	-51.77	287.92	2.39	-49.38
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883443	0	32	-1.0	-52.85	285.72	0.94	-51.91
CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004883444	0	34	-1.0	-49.38	282.60	2.35	-47.03
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004883445	0	37	-1.0	-50.51	304.08	2.53	-47.98
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1F	REAL250004883446	0	28	-1.0	-57.40	269.93	1.86	-55.54
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883447	0	30	-1.0	-55.40	275.10	0.66	-54.74
O=C([N-]S(=O)(=O)C1=COC=C1)C(C1CC1)C1CC1	REAL250004883448	0	32	-1.0	-48.09	285.60	2.78	-45.31
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883449	0	32	-1.0	-48.92	301.61	0.76	-48.16
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=C1	REAL250004883450	0	27	-1.0	-55.63	262.36	-0.11	-55.74
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883451	0	28	-1.0	-51.01	270.11	0.69	-50.32
CCCC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)C	REAL250004883452	0	36	-1.0	-48.06	299.60	2.65	-45.41
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC(C)=C1F	REAL250004883453	0	31	-1.0	-48.13	292.04	2.48	-45.65
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883454	0	32	-1.0	-53.30	289.67	2.48	-50.82
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883455	0	28	-1.0	-48.70	277.84	2.33	-46.37
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883456	0	31	-1.0	-56.73	291.94	0.03	-56.70
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883457	0	28	-1.0	-56.08	270.08	-0.89	-56.97
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883458	0	31	-1.0	-47.11	294.02	-1.20	-48.31
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883459	0	40	-1.0	-49.08	325.50	3.02	-46.06
CN(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C(=O)C1CC1	REAL250004883460	0	32	-1.0	-57.56	295.77	0.33	-57.23
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883461	0	36	-1.0	-48.07	304.96	2.84	-45.23
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1Cl	REAL250004883462	0	28	-1.0	-53.19	276.32	2.24	-50.95
CC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CCCCC1	REAL250004883463	0	37	-1.0	-47.52	295.22	2.26	-45.26
O=C([N-]S(=O)(=O)C1=COC=C1)C1SCCS1	REAL250004883464	0	24	-1.0	-50.98	252.34	0.45	-50.53
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883465	0	31	-1.0	-46.75	279.46	-0.85	-47.60
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCOCC1	REAL250004883466	0	35	-1.0	-48.08	294.84	0.08	-48.00
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883467	0	25	-1.0	-50.15	248.20	-0.13	-50.28
O=C([N-]S(=O)(=O)C1=COC=C1)C1CSCCS1	REAL250004883468	0	27	-1.0	-48.96	271.15	0.80	-48.16
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883469	0	31	-1.0	-48.35	292.37	1.39	-46.96
CSC(C)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883470	0	28	-1.0	-50.35	267.99	0.56	-49.79
COCCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883471	0	32	-1.0	-50.44	294.01	-0.22	-50.66
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004883472	0	30	-1.0	-53.01	287.50	-1.05	-54.06
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883473	0	28	-1.0	-46.16	267.51	1.89	-44.27
CCC(SC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883474	0	28	-1.0	-50.91	268.77	0.42	-50.49
CC1(OCC(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004883475	0	32	-1.0	-51.86	284.62	0.90	-50.96
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCCO1	REAL250004883476	0	29	-1.0	-52.04	261.68	0.14	-51.90
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004883477	0	29	-1.0	-51.53	261.74	1.31	-50.22
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883478	0	26	-1.0	-47.22	266.13	-4.12	-51.34
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883479	0	33	-1.0	-49.57	300.16	1.19	-48.38
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883480	0	40	-1.0	-48.76	321.26	2.91	-45.85
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883481	0	31	-1.0	-50.96	283.05	0.64	-50.32
CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883482	0	28	-1.0	-46.45	277.84	2.34	-44.11
CC1(C)CCCCC1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883483	0	40	-1.0	-49.30	314.00	2.64	-46.66
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C2CCCCN2N=C1	REAL250004883484	0	32	-1.0	-53.58	288.50	0.46	-53.12
CC1=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C(C)S1	REAL250004883485	0	27	-1.0	-55.11	269.76	-0.53	-55.64
CCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)SC=N1	REAL250004883486	0	27	-1.0	-49.13	269.71	-0.46	-49.59
O=C(CCCC1=CSC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883487	0	31	-1.0	-48.69	300.32	2.25	-46.44
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883488	0	30	-1.0	-62.21	286.32	1.55	-60.66
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883489	0	30	-1.0	-52.83	286.30	1.56	-51.27
O=C([N-]S(=O)(=O)C1=COC=C1)C12CCC(CC1)C2	REAL250004883490	0	32	-1.0	-51.73	276.04	1.56	-50.17
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883491	0	31	-1.0	-51.16	290.11	1.01	-50.15
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=NC(C2CC2)=C1	REAL250004883492	0	31	-1.0	-49.39	290.01	1.40	-47.99
CO[C@@H](C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004883493	0	32	-1.0	-52.82	299.58	1.93	-50.89
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCCS1	REAL250004883494	0	29	-1.0	-51.49	270.46	1.04	-50.45
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883495	0	31	-1.0	-49.87	266.57	1.11	-48.76
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883496	0	39	-1.0	-47.68	329.22	3.02	-44.66
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883497	0	31	-1.0	-49.20	297.88	1.47	-47.73
COCCCOCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883498	0	32	-1.0	-51.82	297.18	-1.03	-52.85
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883499	0	39	-1.0	-47.55	326.46	3.64	-43.91
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC(Cl)=N1	REAL250004883500	0	24	-1.0	-53.03	257.78	-0.33	-53.36
CC1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1=O	REAL250004883501	0	33	-1.0	-48.13	291.95	1.07	-47.06
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NN(C(F)F)C=C1	REAL250004883502	0	25	-1.0	-55.91	261.37	-1.04	-56.95
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883503	0	31	-1.0	-51.23	276.31	0.23	-51.00
O=C([N-]S(=O)(=O)C1=COC=C1)C(F)CC1=CC=CC=C1	REAL250004883504	0	31	-1.0	-47.79	295.33	2.55	-45.24
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883505	0	34	-1.0	-47.94	301.27	-0.12	-48.06
CN(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004883506	0	33	-1.0	-51.12	297.99	1.97	-49.15
CSC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC=N1	REAL250004883507	0	28	-1.0	-49.33	283.72	0.52	-48.81
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883508	0	31	-1.0	-56.48	291.68	-0.27	-56.75
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC(=O)N1	REAL250004883509	0	28	-1.0	-55.56	271.22	-1.36	-56.92
CC(C)(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CN=C1	REAL250004883510	0	33	-1.0	-48.99	295.16	0.87	-48.12
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883511	0	39	-1.0	-48.65	324.91	2.92	-45.73
O=C(CCCC(F)(F)F)[N-]S(=O)(=O)C1=COC=C1	REAL250004883512	0	27	-1.0	-47.95	268.56	0.68	-47.27
CCCC(=CC(=O)[N-]S(=O)(=O)C1=COC=C1)CCC	REAL250004883513	0	37	-1.0	-49.83	320.20	3.10	-46.73
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883514	0	33	-1.0	-47.64	283.48	0.81	-46.83
O=C(C=C1CCSCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883515	0	30	-1.0	-47.72	278.46	1.56	-46.16
CSC(C)CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883516	0	31	-1.0	-49.40	289.91	1.30	-48.10
C#CCCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883517	0	29	-1.0	-48.13	277.71	1.60	-46.53
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(=O)N1	REAL250004883518	0	31	-1.0	-67.16	285.13	-0.33	-67.49
COCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883519	0	29	-1.0	-53.12	268.51	-0.03	-53.15
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(C)=N1	REAL250004883520	0	29	-1.0	-44.93	273.28	-0.24	-45.17
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)OC=N1	REAL250004883521	0	24	-1.0	-49.59	240.18	-3.64	-53.23
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883522	0	27	-1.0	-50.30	262.17	-2.90	-53.20
CN1C=NN(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C1=O	REAL250004883523	0	28	-1.0	-61.90	276.05	0.20	-61.70
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883524	0	34	-1.0	-50.28	301.54	2.77	-47.51
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883525	0	31	-1.0	-52.80	289.09	0.15	-52.65
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=NN1C(C)C	REAL250004883526	0	34	-1.0	-52.39	307.43	0.87	-51.52
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883527	0	21	-1.0	-42.09	239.26	-0.09	-42.18
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883528	0	32	-1.0	-58.81	298.32	-0.99	-59.80
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883529	0	30	-1.0	-48.18	283.68	0.76	-47.42
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883530	0	33	-1.0	-54.67	301.38	1.84	-52.83
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1F	REAL250004883531	0	29	-1.0	-59.46	278.91	0.53	-58.93
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004883532	0	37	-1.0	-50.00	303.59	2.18	-47.82
O=C(CCC1=CN=CC(F)=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883533	0	30	-1.0	-45.65	290.11	0.83	-44.82
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC2=CN=CN2C=C1	REAL250004883534	0	28	-1.0	-51.95	272.34	2.55	-49.40
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC2=C[NH+]=CN2C=C1	REAL250004883534	1	29	0.0	-65.31	275.76	3.05	-62.26
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883535	0	29	-1.0	-44.85	277.49	-3.26	-48.11
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)=C1CCCC1	REAL250004883536	0	32	-1.0	-52.64	279.93	2.10	-50.54
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883537	0	30	-1.0	-47.30	283.72	0.77	-46.53
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883538	0	30	-1.0	-51.20	283.03	0.77	-50.43
C#CCOCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883539	0	27	-1.0	-47.06	268.75	-0.66	-47.72
C=C(C)C(CC(=O)[N-]S(=O)(=O)C1=COC=C1)OCC	REAL250004883540	0	35	-1.0	-50.19	315.08	1.52	-48.67
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883541	0	36	-1.0	-47.43	292.91	1.92	-45.51
CC1=C(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)C=NN1C	REAL250004883542	0	34	-1.0	-50.63	309.43	0.74	-49.89
CC1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCO1	REAL250004883543	0	32	-1.0	-49.03	281.84	-0.36	-49.39
CC1CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004883544	0	31	-1.0	-49.39	272.04	1.25	-48.14
CC1=C(C=CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=NN1C	REAL250004883545	0	32	-1.0	-54.85	299.21	0.53	-54.32
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883546	0	32	-1.0	-52.29	303.42	2.04	-50.25
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=[N+]([O-])C=C1	REAL250004883547	0	25	-1.0	-47.80	252.48	-0.24	-48.04
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC=N1	REAL250004883548	0	32	-1.0	-50.84	293.64	1.01	-49.83
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C2N=CNC2=N1	REAL250004883549	0	27	-1.0	-56.41	266.49	-0.08	-56.49
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C2N=CN=C2N1	REAL250004883549	1	27	-1.0	-43.06	265.49	0.12	-42.94
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC2=NNN=C2N=C1	REAL250004883550	0	26	-1.0	-45.71	259.97	-2.29	-48.00
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=CN=C1	REAL250004883551	0	23	-1.0	-44.69	234.98	-0.84	-45.53
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004883552	0	31	-1.0	-51.71	299.09	2.23	-49.48
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883553	0	33	-1.0	-50.53	278.03	0.91	-49.62
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=C1	REAL250004883554	0	32	-1.0	-57.61	293.49	-0.35	-57.96
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=C1C	REAL250004883555	0	32	-1.0	-53.61	290.83	-0.85	-54.46
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC12CCOC2	REAL250004883556	0	30	-1.0	-52.98	273.93	-0.65	-53.63
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CCOCC1	REAL250004883557	0	27	-1.0	-50.77	252.14	-1.05	-51.82
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883558	0	34	-1.0	-49.15	310.33	3.18	-45.97
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883559	0	28	-1.0	-48.00	270.50	0.47	-47.53
CC#CCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883560	0	29	-1.0	-50.41	278.04	1.77	-48.64
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)OC(C2CC2)=N1	REAL250004883561	0	31	-1.0	-50.77	293.63	-1.31	-52.08
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCOC1	REAL250004883562	0	29	-1.0	-46.70	261.01	-1.47	-48.17
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883563	0	39	-1.0	-49.03	322.83	2.51	-46.52
O=C([N-]S(=O)(=O)C1=COC=C1)C1C=CCCC1	REAL250004883564	0	29	-1.0	-49.52	261.08	1.19	-48.33
O=C(CNC(=O)C1=CC=CO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883565	0	29	-1.0	-48.33	286.02	-2.44	-50.77
O=C(CN1CCOCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883566	0	31	-1.0	-47.95	273.93	-3.26	-51.21
CCC(C(=O)[N-]S(=O)(=O)C1=COC=C1)[NH+](CC)CC	REAL250004883567	0	39	0.0	-36.99	309.17	1.79	-35.20
COC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004883568	0	29	-1.0	-49.40	262.04	-1.02	-50.42
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CO1	REAL250004883569	0	26	-1.0	-53.73	265.96	-4.13	-57.86
N#CC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C2	REAL250004883570	0	33	-1.0	-56.25	302.52	2.18	-54.07
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C2C=CNC2=N1	REAL250004883571	0	28	-1.0	-58.57	272.14	0.31	-58.26
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCCCC1	REAL250004883572	0	37	-1.0	-50.11	293.65	2.11	-48.00
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883573	0	24	-1.0	-44.73	247.17	-0.68	-45.41
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NN1C	REAL250004883574	0	31	-1.0	-59.47	290.30	0.02	-59.45
CN1CCOCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883575	0	31	-1.0	-48.40	274.11	-3.56	-51.96
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCOC1	REAL250004883576	0	32	-1.0	-52.19	275.69	-0.57	-52.76
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883577	0	32	-1.0	-49.41	299.21	2.38	-47.03
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004883578	0	37	-1.0	-50.60	304.75	2.33	-48.27
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004883579	0	34	-1.0	-49.59	291.66	1.79	-47.80
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883580	0	31	-1.0	-51.04	292.49	0.45	-50.59
COC(C)CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883581	0	31	-1.0	-49.26	282.15	-0.64	-49.90
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CN=C1C1CC1	REAL250004883582	0	31	-1.0	-50.87	287.06	1.69	-49.18
C[C@H](C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004883583	0	31	-1.0	-49.87	284.38	2.26	-47.61
C[C@@H](C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004883584	0	31	-1.0	-49.96	284.36	2.26	-47.70
CCC1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCO1	REAL250004883585	0	35	-1.0	-48.69	296.54	0.37	-48.32
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883586	0	34	-1.0	-50.87	307.85	1.26	-49.61
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883587	0	33	-1.0	-48.56	280.18	1.24	-47.32
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883588	0	34	-1.0	-49.46	304.73	0.30	-49.16
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883589	0	29	-1.0	-50.46	271.78	-0.89	-51.35
C=CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004883590	0	32	-1.0	-50.05	284.79	1.69	-48.36
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NN2CCCOC2=C1	REAL250004883591	0	30	-1.0	-57.34	282.10	-2.15	-59.49
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2=CC=CC=C2C1	REAL250004883592	0	32	-1.0	-49.46	289.78	2.80	-46.66
COC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004883593	0	32	-1.0	-51.58	280.65	-0.32	-51.90
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883594	0	32	-1.0	-51.71	273.81	0.41	-51.30
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883595	0	35	-1.0	-57.57	303.59	0.96	-56.61
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883596	0	30	-1.0	-51.20	283.03	0.77	-50.43
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC(Cl)=CS1	REAL250004883597	0	22	-1.0	-47.73	253.14	0.59	-47.14
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883598	0	29	-1.0	-48.88	278.01	0.56	-48.32
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCCC1	REAL250004883599	0	34	-1.0	-50.32	282.96	1.63	-48.69
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CSC(Cl)=C1	REAL250004883600	0	22	-1.0	-48.45	253.26	0.62	-47.83
O=C(CCCCC1=NNN=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883601	0	33	-1.0	-49.79	305.63	-0.84	-50.63
O=C(CCCCC1=CNN=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883601	1	33	-1.0	-54.07	305.73	-0.76	-54.83
COC1CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883602	0	35	-1.0	-53.35	295.54	0.13	-53.22
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883603	0	31	-1.0	-51.82	291.80	0.39	-51.43
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883604	0	31	-1.0	-51.56	289.63	0.21	-51.35
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883605	0	34	-1.0	-50.08	303.18	2.88	-47.20
CC(=O)[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1(C)C	REAL250004883606	0	36	-1.0	-57.83	298.34	1.71	-56.12
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883607	0	32	-1.0	-58.57	293.79	2.38	-56.19
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883608	0	27	-1.0	-52.46	262.50	0.14	-52.32
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004883609	0	29	-1.0	-49.05	275.35	-1.37	-50.42
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CO1	REAL250004883610	0	25	-1.0	-52.51	249.71	-0.13	-52.64
COCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883611	0	32	-1.0	-47.37	299.48	-0.80	-48.17
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883612	0	35	-1.0	-51.72	304.14	0.29	-51.43
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883613	0	25	-1.0	-55.59	246.51	-1.81	-57.40
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883614	0	37	-1.0	-49.14	308.68	2.56	-46.58
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883615	0	34	-1.0	-49.59	283.46	1.66	-47.93
COCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883616	0	32	-1.0	-57.50	303.91	-1.28	-58.78
COC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NN1C	REAL250004883617	0	29	-1.0	-56.37	272.61	-2.87	-59.24
CC1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CO1	REAL250004883618	0	29	-1.0	-46.17	262.35	-1.16	-47.33
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883619	0	28	-1.0	-47.42	265.81	0.15	-47.27
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CCCCCC1	REAL250004883620	0	32	-1.0	-52.25	276.05	1.95	-50.30
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883621	0	25	-1.0	-49.63	248.18	-0.30	-49.93
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883622	0	27	-1.0	-47.43	263.64	-1.51	-48.94
COC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)C	REAL250004883623	0	31	-1.0	-50.30	279.24	0.22	-50.08
CN1CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1=O	REAL250004883624	0	29	-1.0	-56.84	269.45	-1.30	-58.14
COC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCCC1	REAL250004883625	0	35	-1.0	-49.66	293.99	0.33	-49.33
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883626	0	34	-1.0	-50.65	286.62	1.63	-49.02
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883627	0	35	-1.0	-53.45	295.93	1.24	-52.21
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C2C=NC=CN2N=C1	REAL250004883628	0	27	-1.0	-52.52	266.94	-1.01	-53.53
CCOC1CC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004883629	0	35	-1.0	-52.31	310.58	0.76	-51.55
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CNC(=O)C1	REAL250004883630	0	29	-1.0	-52.26	267.42	-3.14	-55.40
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883631	0	31	-1.0	-47.00	289.11	0.08	-46.92
O=C([N-]S(=O)(=O)C1=COC=C1)C1(F)CCCC1	REAL250004883632	0	28	-1.0	-48.42	257.90	0.66	-47.76
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CO1	REAL250004883633	0	27	-1.0	-53.15	265.80	-2.94	-56.09
CCOC1=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CO1	REAL250004883634	0	28	-1.0	-51.95	277.11	-4.52	-56.47
O=C(CC1C=CCCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883635	0	32	-1.0	-50.21	279.59	1.92	-48.29
N#CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883636	0	26	-1.0	-57.15	268.32	1.44	-55.71
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883637	0	29	-1.0	-56.49	273.52	0.21	-56.28
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883638	0	35	-1.0	-59.74	306.79	1.12	-58.62
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883639	0	34	-1.0	-49.12	291.53	1.97	-47.15
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004883640	0	31	-1.0	-49.85	284.38	2.26	-47.59
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=NC=N1	REAL250004883641	0	23	-1.0	-49.77	235.91	-0.94	-50.71
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883642	0	30	-1.0	-48.52	289.75	-3.20	-51.72
O=C(CC1CC1(Cl)Cl)[N-]S(=O)(=O)C1=COC=C1	REAL250004883643	0	25	-1.0	-47.63	269.82	1.31	-46.32
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883644	0	30	-1.0	-57.01	284.02	0.51	-56.50
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC(F)C1	REAL250004883645	0	28	-1.0	-51.18	257.83	0.71	-50.47
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883646	0	29	-1.0	-48.42	279.51	2.06	-46.36
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCC(F)(F)C1	REAL250004883647	0	31	-1.0	-47.62	280.73	1.41	-46.21
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1C#N	REAL250004883648	0	29	-1.0	-50.04	285.03	2.03	-48.01
CCOCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883649	0	32	-1.0	-53.40	290.35	0.94	-52.46
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883650	0	32	-1.0	-53.27	278.98	1.04	-52.23
O=C(COC1=CSC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883651	0	26	-1.0	-50.09	267.19	0.63	-49.46
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883652	0	37	-1.0	-48.99	297.60	2.34	-46.65
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883653	0	36	-1.0	-50.65	299.52	1.68	-48.97
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC[NH+](C2CC2)CC1	REAL250004883654	0	38	0.0	-56.28	317.82	2.53	-53.75
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1C[C@@H]1C(F)F	REAL250004883655	0	25	-1.0	-51.20	252.44	0.48	-50.72
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883656	0	33	-1.0	-48.62	289.10	1.59	-47.03
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883657	0	24	-1.0	-43.19	239.02	-2.11	-45.30
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883658	0	28	-1.0	-48.71	274.94	2.25	-46.46
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCOCC1	REAL250004883659	0	32	-1.0	-48.02	272.19	-0.58	-48.60
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883660	0	31	-1.0	-51.02	269.99	0.03	-50.99
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NC=CS1	REAL250004883661	0	21	-1.0	-51.08	231.51	-1.92	-53.00
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883662	0	27	-1.0	-54.75	271.88	-0.58	-55.33
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C(C#N)O1	REAL250004883663	0	26	-1.0	-43.30	266.52	0.37	-42.93
O=C(CC1CCC(F)(F)C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883664	0	31	-1.0	-45.99	283.79	1.58	-44.41
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883665	0	28	-1.0	-40.50	259.91	0.26	-40.24
COC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CN(C)N=C1	REAL250004883666	0	32	-1.0	-54.70	303.22	-0.34	-55.04
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883667	0	31	-1.0	-48.39	270.47	-1.01	-49.40
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC(F)(F)C1	REAL250004883668	0	28	-1.0	-49.21	263.35	0.80	-48.41
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=COC=C1)[NH+](C)C	REAL250004883669	0	36	0.0	-42.20	287.41	0.99	-41.21
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=COC=C1)N(C)C	REAL250004883669	1	35	-1.0	-50.02	285.28	-1.11	-51.13
CCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CO1	REAL250004883670	0	28	-1.0	-52.13	267.29	0.62	-51.51
CC(C)(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C(F)(F)F	REAL250004883671	0	30	-1.0	-41.14	275.57	0.89	-40.25
O=C([N-]S(=O)(=O)C1=COC=C1)C1=COC(C2CCC2)=N1	REAL250004883672	0	31	-1.0	-53.15	292.32	-1.63	-54.78
O=C(CC1CCCOC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883673	0	32	-1.0	-49.89	278.27	-0.35	-50.24
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883674	0	29	-1.0	-49.65	277.83	-1.10	-50.75
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CN1C	REAL250004883675	0	29	-1.0	-57.93	269.44	1.12	-56.81
CC1COCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883676	0	32	-1.0	-48.78	277.23	-0.56	-49.34
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2CCCC(C2)C1	REAL250004883677	0	38	-1.0	-50.53	301.48	2.57	-47.96
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NS1	REAL250004883678	0	24	-1.0	-53.81	252.01	-0.70	-54.51
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CO1	REAL250004883679	0	31	-1.0	-52.77	287.29	1.25	-51.52
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883680	0	30	-1.0	-50.04	282.98	0.76	-49.28
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C(Cl)N=C1	REAL250004883681	0	24	-1.0	-44.91	256.91	-0.22	-45.13
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883682	0	33	-1.0	-55.36	297.56	1.56	-53.80
O=C([N-]S(=O)(=O)C1=COC=C1)C1=COC(C2CC2)=N1	REAL250004883683	0	28	-1.0	-53.59	275.78	-2.13	-55.72
CSC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004883684	0	29	-1.0	-48.69	275.89	1.18	-47.51
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883685	0	27	-1.0	-46.86	272.61	-0.28	-47.14
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883686	0	31	-1.0	-59.25	293.08	1.01	-58.24
O=C(CCOCC(F)F)[N-]S(=O)(=O)C1=COC=C1	REAL250004883687	0	28	-1.0	-48.47	275.97	-0.89	-49.36
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883688	0	33	-1.0	-45.92	294.27	1.08	-44.84
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2=CC=C(F)C=C21	REAL250004883689	0	29	-1.0	-48.84	278.92	2.36	-46.48
O=C(CCC(F)F)[N-]S(=O)(=O)C1=COC=C1	REAL250004883690	0	24	-1.0	-46.95	241.59	-0.21	-47.16
O=C(CC1OCCCO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883691	0	30	-1.0	-50.11	272.76	-0.83	-50.94
O=C(CC1OCCO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883692	0	27	-1.0	-50.67	254.57	-1.74	-52.41
COC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250004883693	0	29	-1.0	-50.19	270.24	0.55	-49.64
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC=N1	REAL250004883694	0	27	-1.0	-48.73	261.84	-0.02	-48.75
CC(C)(C(=O)[N-]S(=O)(=O)C1=COC=C1)C(F)F	REAL250004883695	0	27	-1.0	-45.32	257.49	0.13	-45.19
CC(C)(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004883696	0	33	-1.0	-53.77	304.62	-0.72	-54.49
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1C#N	REAL250004883697	0	26	-1.0	-49.94	267.84	-1.06	-51.00
COC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004883698	0	32	-1.0	-49.79	277.08	-0.44	-50.23
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883699	0	30	-1.0	-56.83	286.14	1.96	-54.87
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883700	0	31	-1.0	-62.05	289.87	0.46	-61.59
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883701	0	34	-1.0	-51.61	293.18	0.75	-50.86
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883702	0	27	-1.0	-48.30	267.94	-4.13	-52.43
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883703	0	29	-1.0	-48.30	261.95	-1.12	-49.42
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C(Cl)OC=C1	REAL250004883704	0	22	-1.0	-50.47	242.49	-0.37	-50.84
CSC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883705	0	26	-1.0	-49.19	261.89	0.71	-48.48
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(Cl)=C1	REAL250004883706	0	28	-1.0	-52.29	279.00	2.33	-49.96
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)N=C1	REAL250004883707	0	31	-1.0	-54.32	290.49	-0.62	-54.94
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883708	0	33	-1.0	-48.02	286.23	1.47	-46.55
CCOC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004883709	0	35	-1.0	-50.43	298.90	0.52	-49.91
NC(=O)CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CO1	REAL250004883710	0	29	-1.0	-58.78	283.57	-3.32	-62.10
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C2CCCC2=CO1	REAL250004883711	0	29	-1.0	-55.43	272.89	0.96	-54.47
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C2CCOCC2=CO1	REAL250004883712	0	30	-1.0	-54.34	279.41	-0.93	-55.27
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883713	0	32	-1.0	-47.16	283.81	-0.41	-47.57
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883714	0	29	-1.0	-48.92	266.99	-1.23	-50.15
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=C(C(C)C)O1	REAL250004883715	0	33	-1.0	-53.89	304.61	-1.52	-55.41
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883716	0	39	-1.0	-47.67	327.16	2.77	-44.90
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883717	0	37	-1.0	-49.63	318.76	0.69	-48.94
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004883718	0	31	-1.0	-49.56	269.13	0.97	-48.59
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CS1	REAL250004883719	0	25	-1.0	-52.31	258.09	0.81	-51.50
CC1=COC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1C	REAL250004883720	0	28	-1.0	-52.97	266.77	0.40	-52.57
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004883721	0	32	-1.0	-51.00	295.35	3.10	-47.90
O=C([N-]S(=O)(=O)C1=COC=C1)C(C1CCC1)C1CCC1	REAL250004883722	0	38	-1.0	-50.48	316.60	3.59	-46.89
O=C(COC(F)F)[N-]S(=O)(=O)C1=COC=C1	REAL250004883723	0	22	-1.0	-48.26	231.75	-1.51	-49.77
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C(Cl)C=CS1	REAL250004883724	0	22	-1.0	-50.55	249.97	0.59	-49.96
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C(C(C)C)O1	REAL250004883725	0	34	-1.0	-51.71	309.98	2.09	-49.62
CN1N=CC=C1COCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883726	0	32	-1.0	-53.99	302.76	-0.16	-54.15
COCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004883727	0	32	-1.0	-53.29	284.49	0.21	-53.08
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CO1	REAL250004883728	0	30	-1.0	-52.81	287.30	-2.16	-54.97
O=C([N-]S(=O)(=O)C1=COC=C1)C1=COC(CC2CC2)=N1	REAL250004883729	0	31	-1.0	-52.92	297.41	-1.39	-54.31
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883730	0	24	-1.0	-50.94	243.82	-2.82	-53.76
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN2C=[NH+]C=C2C=C1	REAL250004883731	0	29	0.0	-58.20	275.50	3.04	-55.16
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN2C=NC=C2C=C1	REAL250004883731	1	28	-1.0	-47.35	272.08	2.55	-44.80
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883732	0	28	-1.0	-54.09	271.36	0.46	-53.63
COC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCOCC1	REAL250004883733	0	33	-1.0	-48.95	275.93	-0.19	-49.14
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)OC=C1	REAL250004883734	0	31	-1.0	-54.25	286.29	1.06	-53.19
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883735	0	31	-1.0	-46.76	287.64	0.99	-45.77
COCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883736	0	32	-1.0	-55.57	301.26	-1.53	-57.10
CN1N=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1Cl	REAL250004883737	0	25	-1.0	-52.47	264.93	-0.85	-53.32
CC1(C=CC(=O)[N-]S(=O)(=O)C2=COC=C2)CCOCC1	REAL250004883738	0	36	-1.0	-50.91	305.08	0.40	-50.51
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=C2CCCCN12	REAL250004883739	0	32	-1.0	-53.33	287.02	1.46	-51.87
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC=CCC1	REAL250004883740	0	32	-1.0	-49.86	276.31	1.52	-48.34
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN(CC2CC2)N=N1	REAL250004883741	0	31	-1.0	-53.35	297.35	-0.25	-53.60
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CS1	REAL250004883742	0	25	-1.0	-50.86	253.19	0.78	-50.08
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NN1C(C)C	REAL250004883743	0	34	-1.0	-60.50	310.45	0.83	-59.67
CN1N=CC(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883744	0	30	-1.0	-49.74	285.71	-1.30	-51.04
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883745	0	30	-1.0	-42.67	278.21	1.63	-41.04
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1=COC=C1	REAL250004883746	0	32	-1.0	-48.52	279.05	2.07	-46.45
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883747	0	31	-1.0	-52.49	294.27	2.44	-50.05
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883748	0	33	-1.0	-48.18	305.14	1.40	-46.78
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883749	0	29	-1.0	-46.26	278.48	0.55	-45.71
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)OC(C(C)C)=N1	REAL250004883750	0	33	-1.0	-50.24	304.48	-1.54	-51.78
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC1(F)F	REAL250004883751	0	22	-1.0	-47.85	230.95	-0.31	-48.16
O=C(CCCC(=O)C1CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883752	0	33	-1.0	-56.22	304.74	1.81	-54.41
CC(C)(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCC1	REAL250004883753	0	34	-1.0	-50.70	286.61	1.64	-49.06
O=C(CSC(F)F)[N-]S(=O)(=O)C1=COC=C1	REAL250004883754	0	22	-1.0	-46.82	243.65	-0.41	-47.23
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004883755	0	29	-1.0	-51.56	288.04	-1.75	-53.31
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883756	0	34	-1.0	-50.27	299.65	2.27	-48.00
O=C(CCC1CCC(=O)N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883757	0	32	-1.0	-52.60	291.15	-1.78	-54.38
CC1CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1C	REAL250004883758	0	37	-1.0	-49.85	300.61	2.16	-47.69
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883759	0	30	-1.0	-47.36	275.44	-0.64	-48.00
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883760	0	33	-1.0	-47.99	289.50	1.59	-46.40
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883761	0	37	-1.0	-51.07	312.91	2.73	-48.34
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1Cl	REAL250004883762	0	25	-1.0	-48.96	263.22	-0.81	-49.77
CC(C)(CCC(=O)[N-]S(=O)(=O)C1=COC=C1)[N+](=O)[O-]	REAL250004883763	0	32	-1.0	-50.18	290.47	0.77	-49.41
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CS1	REAL250004883764	0	23	-1.0	-47.98	256.87	0.55	-47.43
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NSC=C1	REAL250004883765	0	21	-1.0	-53.20	230.06	-1.51	-54.71
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883766	0	34	-1.0	-50.57	292.28	1.94	-48.63
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883767	0	27	-1.0	-52.66	268.02	0.34	-52.32
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883768	0	30	-1.0	-50.95	277.10	-0.55	-51.50
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NN2CCCC2=C1	REAL250004883769	0	29	-1.0	-61.50	272.76	-0.36	-61.86
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883770	0	34	-1.0	-50.53	284.25	1.98	-48.55
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C(C#N)N1	REAL250004883771	0	27	-1.0	-48.44	270.56	-0.22	-48.66
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C2CCCN2N=C1	REAL250004883772	0	29	-1.0	-55.00	273.20	-0.38	-55.38
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883773	0	30	-1.0	-55.17	270.90	0.56	-54.61
O=C(CSC1CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883774	0	26	-1.0	-48.91	262.54	0.90	-48.01
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C(F)(F)F)CCC1	REAL250004883775	0	28	-1.0	-46.60	268.92	1.12	-45.48
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883776	0	31	-1.0	-53.37	291.67	0.23	-53.14
CC1=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=NN1C	REAL250004883777	0	31	-1.0	-52.06	287.72	-0.07	-52.13
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883778	0	28	-1.0	-48.08	277.78	0.31	-47.77
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1C[C@@H]1C1CC1	REAL250004883779	0	29	-1.0	-50.18	271.63	1.78	-48.40
COC1CCCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004883780	0	35	-1.0	-50.62	299.99	0.44	-50.18
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883781	0	27	-1.0	-50.98	265.63	-1.98	-52.96
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883782	0	30	-1.0	-55.40	283.09	-4.27	-59.67
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(C2CC2)=NO1	REAL250004883783	0	31	-1.0	-49.34	297.69	1.48	-47.86
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883784	0	31	-1.0	-49.24	277.02	1.04	-48.20
CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883785	0	33	-1.0	-61.84	303.69	1.25	-60.59
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)(F)F	REAL250004883786	0	27	-1.0	-53.64	255.53	0.19	-53.45
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883787	0	27	-1.0	-43.65	260.84	-1.25	-44.90
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883788	0	30	-1.0	-51.67	284.22	-1.40	-53.07
O=C(CCN1C=NC=CC1=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883789	0	30	-1.0	-53.31	287.64	0.53	-52.78
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CS1	REAL250004883790	0	27	-1.0	-57.30	278.87	0.59	-56.71
O=C([N-]S(=O)(=O)C1=COC=C1)C(F)=C1CCCC1	REAL250004883791	0	29	-1.0	-49.37	268.89	1.43	-47.94
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2CCC1CC2	REAL250004883792	0	35	-1.0	-50.29	285.75	2.14	-48.15
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CN1C(C)C	REAL250004883793	0	35	-1.0	-57.45	310.33	2.55	-54.90
N#CC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883794	0	26	-1.0	-56.31	255.42	0.38	-55.93
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883795	0	25	-1.0	-51.17	257.89	0.74	-50.43
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883796	0	31	-1.0	-49.80	283.02	0.46	-49.34
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883797	0	25	-1.0	-59.17	248.93	-1.20	-60.37
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NC=CC=C1Cl	REAL250004883798	0	24	-1.0	-55.35	253.46	-0.24	-55.59
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C(C2CC2)OC=N1	REAL250004883799	0	28	-1.0	-55.65	272.10	-2.06	-57.71
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C(F)C=CS1	REAL250004883800	0	22	-1.0	-54.85	241.35	0.13	-54.72
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883801	0	34	-1.0	-48.84	294.90	-0.30	-49.14
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883802	0	31	-1.0	-49.92	282.23	1.75	-48.17
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=CS1	REAL250004883803	0	21	-1.0	-49.20	231.22	-1.79	-50.99
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C2OCCCN2N=C1	REAL250004883804	0	30	-1.0	-59.09	281.11	-1.71	-60.80
COC(C)(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250004883805	0	32	-1.0	-48.11	279.95	0.55	-47.56
COC1CCCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883806	0	35	-1.0	-51.23	298.58	1.44	-49.79
CC1=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C(C)O1	REAL250004883807	0	27	-1.0	-53.93	262.30	-2.89	-56.82
O=C(CCCC1CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883808	0	31	-1.0	-47.97	282.05	1.87	-46.10
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883809	0	29	-1.0	-52.85	278.82	-0.26	-53.11
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC2=CN=CC=C2O1	REAL250004883810	0	27	-1.0	-49.61	269.36	-0.31	-49.92
O=C(CCC1=CN=CS1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883811	0	27	-1.0	-47.04	273.60	-0.23	-47.27
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004883812	0	30	-1.0	-53.26	284.80	-1.29	-54.55
CC(C)(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250004883813	0	34	-1.0	-46.40	284.33	1.89	-44.51
O=C(CN1CCCCC1=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883814	0	32	-1.0	-57.25	287.93	0.07	-57.18
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883815	0	30	-1.0	-50.12	283.65	-2.14	-52.26
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C(C2CC2)N=CO1	REAL250004883816	0	28	-1.0	-51.56	271.75	-2.00	-53.56
O=C([N-]S(=O)(=O)C1=COC=C1)C1(F)CCCCC1	REAL250004883817	0	31	-1.0	-48.40	274.14	1.28	-47.12
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883818	0	25	-1.0	-53.10	261.88	-0.46	-53.56
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004883819	0	31	-1.0	-47.77	300.96	2.43	-45.34
O=C(CC1CCCC(=O)N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883820	0	32	-1.0	-53.40	285.16	-1.61	-55.01
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCSC1	REAL250004883821	0	29	-1.0	-46.63	269.42	1.02	-45.61
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NN2CCOC2=C1	REAL250004883822	0	27	-1.0	-56.26	263.71	-3.26	-59.52
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883823	0	30	-1.0	-52.53	292.61	2.81	-49.72
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=C1	REAL250004883824	0	33	-1.0	-54.58	301.31	1.12	-53.46
CN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004883825	0	24	-1.0	-53.84	244.43	-2.68	-56.52
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883826	0	34	-1.0	-48.76	305.21	3.01	-45.75
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883827	0	27	-1.0	-47.19	272.90	-0.15	-47.34
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CON=C1C1CC1	REAL250004883828	0	28	-1.0	-47.95	273.30	0.68	-47.27
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN(CCF)N=C1	REAL250004883829	0	28	-1.0	-49.35	277.58	-0.17	-49.52
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N1	REAL250004883830	0	29	-1.0	-46.54	288.63	-0.71	-47.25
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883831	0	25	-1.0	-51.10	244.21	0.65	-50.45
CN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(C2CC2)=N1	REAL250004883832	0	32	-1.0	-54.32	299.13	0.99	-53.33
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883833	0	33	-1.0	-49.63	305.15	-1.37	-51.00
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883834	0	30	-1.0	-49.86	283.89	0.56	-49.30
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883835	0	29	-1.0	-47.72	271.32	1.03	-46.69
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883836	0	34	-1.0	-51.29	295.76	-0.49	-51.78
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883837	0	31	-1.0	-56.53	290.81	-0.74	-57.27
O=C([N-]S(=O)(=O)C1=COC=C1)C1(F)CCOC1	REAL250004883838	0	26	-1.0	-46.76	247.62	-1.94	-48.70
O=C([N-]S(=O)(=O)C1=COC=C1)C1(CCF)CC1	REAL250004883839	0	28	-1.0	-48.21	266.92	0.86	-47.35
CCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CN1C	REAL250004883840	0	32	-1.0	-58.80	290.92	1.84	-56.96
CC(C)(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250004883841	0	31	-1.0	-50.11	271.40	1.20	-48.91
O=C(CN1C=C(Cl)C=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883842	0	25	-1.0	-50.35	264.74	-0.31	-50.66
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C(F)F)CCCC1	REAL250004883843	0	31	-1.0	-54.60	280.96	1.57	-53.03
CC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004883844	0	34	-1.0	-47.79	285.15	1.85	-45.94
O=C(COCC1=CC=NC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883845	0	31	-1.0	-51.98	296.80	0.38	-51.60
N#CCCCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883846	0	31	-1.0	-53.12	292.78	1.60	-51.52
O=C(CC1(C(F)(F)F)CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883847	0	28	-1.0	-47.65	272.80	1.07	-46.58
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004883848	0	32	-1.0	-51.89	289.46	-0.02	-51.91
O=C(COCC1=CC=CN=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883849	0	31	-1.0	-52.89	296.76	0.36	-52.53
CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883850	0	32	-1.0	-51.90	299.83	0.91	-50.99
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004883851	0	31	-1.0	-50.03	290.24	1.31	-48.72
O=C(CC1CCC(=O)NC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883852	0	32	-1.0	-48.41	284.29	-1.97	-50.38
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=CN=C1C1CC1	REAL250004883853	0	30	-1.0	-46.03	282.22	1.48	-44.55
O=C(COCC1CCCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883854	0	35	-1.0	-50.75	307.38	1.84	-48.91
O=C(CC1CC2CCC1O2)[N-]S(=O)(=O)C1=COC=C1	REAL250004883855	0	33	-1.0	-49.00	285.20	-0.04	-49.04
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2CCC2)CCC1	REAL250004883856	0	35	-1.0	-49.34	292.01	2.67	-46.67
CC1(C)CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883857	0	35	-1.0	-51.84	296.76	2.30	-49.54
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883858	0	32	-1.0	-51.59	281.65	1.98	-49.61
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004883859	0	26	-1.0	-54.19	257.60	-1.25	-55.44
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004883860	0	30	-1.0	-54.01	265.63	-0.82	-54.83
CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883861	0	34	-1.0	-50.03	308.58	0.75	-49.28
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883862	0	36	-1.0	-47.61	310.99	2.37	-45.24
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCCO1	REAL250004883863	0	32	-1.0	-49.44	275.09	-0.33	-49.77
COCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004883864	0	35	-1.0	-53.10	301.60	0.68	-52.42
O=C([N-]S(=O)(=O)C1=COC=C1)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004883865	0	31	-1.0	-59.53	272.33	2.13	-57.40
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCC1	REAL250004883866	0	31	-1.0	-49.09	274.29	1.41	-47.68
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NC=C1C#N	REAL250004883867	0	28	-1.0	-48.04	281.16	0.15	-47.89
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883868	0	30	-1.0	-46.44	272.49	1.53	-44.91
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883869	0	34	-1.0	-51.58	293.12	0.88	-50.70
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004883870	0	37	-1.0	-50.85	307.45	2.26	-48.59
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883871	0	28	-1.0	-59.43	267.38	-0.52	-59.95
CC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CN(C)N=C1	REAL250004883872	0	34	-1.0	-49.71	307.79	0.85	-48.86
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004883873	0	32	-1.0	-51.01	295.36	3.10	-47.91
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=CC(Cl)=C1	REAL250004883874	0	24	-1.0	-45.44	256.80	-0.14	-45.58
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883875	0	39	-1.0	-49.25	319.84	2.67	-46.58
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883876	0	36	-1.0	-49.42	302.31	2.03	-47.39
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC(=O)CC1	REAL250004883877	0	33	-1.0	-45.79	285.47	0.73	-45.06
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NN2CCCCC2=C1	REAL250004883878	0	32	-1.0	-59.96	290.73	0.43	-59.53
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N(C)N=C1	REAL250004883879	0	28	-1.0	-47.54	262.38	-0.02	-47.56
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883880	0	34	-1.0	-47.11	292.23	-0.15	-47.26
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC(F)CC1	REAL250004883881	0	31	-1.0	-46.40	275.98	1.38	-45.02
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883882	0	30	-1.0	-56.75	283.19	0.66	-56.09
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=C1C	REAL250004883883	0	30	-1.0	-57.17	279.56	0.40	-56.77
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883884	0	28	-1.0	-46.93	268.59	0.99	-45.94
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883885	0	31	-1.0	-54.54	293.94	-0.06	-54.60
C=CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004883886	0	35	-1.0	-49.31	297.28	3.01	-46.30
COC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=NN1C	REAL250004883887	0	29	-1.0	-53.46	281.72	-1.86	-55.32
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004883888	0	24	-1.0	-43.82	246.91	-0.11	-43.93
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2C=CC1C2	REAL250004883889	0	30	-1.0	-50.15	266.00	1.50	-48.65
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CN1	REAL250004883890	0	32	-1.0	-57.67	292.51	1.00	-56.67
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883891	0	34	-1.0	-50.04	300.22	0.97	-49.07
O=C([N-]S(=O)(=O)C1=COC=C1)C1SCCCS1	REAL250004883892	0	27	-1.0	-52.03	269.72	1.08	-50.95
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC2CC2C1	REAL250004883893	0	32	-1.0	-49.20	276.74	1.94	-47.26
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883894	0	28	-1.0	-48.99	266.25	1.86	-47.13
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C2NC=NC2=C1	REAL250004883895	0	28	-1.0	-59.72	270.69	0.78	-58.94
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1(F)F	REAL250004883896	0	25	-1.0	-48.54	248.55	0.39	-48.15
CN1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1=O	REAL250004883897	0	32	-1.0	-45.52	285.88	-0.72	-46.24
CC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)N1C=CC=N1	REAL250004883898	0	31	-1.0	-47.60	284.39	0.19	-47.41
O=C([N-]S(=O)(=O)C1=COC=C1)C(F)=C1CCC1	REAL250004883899	0	26	-1.0	-49.92	252.92	0.83	-49.09
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883900	0	34	-1.0	-48.96	285.75	1.86	-47.10
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004883901	0	31	-1.0	-52.50	300.32	-0.50	-53.00
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCC(F)C1	REAL250004883902	0	31	-1.0	-49.30	275.98	1.38	-47.92
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1(F)Cl	REAL250004883903	0	25	-1.0	-45.67	258.61	0.71	-44.96
C=CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCOCC1	REAL250004883904	0	36	-1.0	-47.12	301.48	1.06	-46.06
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883905	0	31	-1.0	-48.28	273.05	0.90	-47.38
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883906	0	28	-1.0	-49.03	275.22	-1.86	-50.89
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883907	0	35	-1.0	-49.56	299.09	2.36	-47.20
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(CCC2)C1	REAL250004883908	0	32	-1.0	-49.70	283.02	1.89	-47.81
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883909	0	28	-1.0	-56.12	270.65	-1.42	-57.54
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883910	0	28	-1.0	-59.46	270.24	-0.34	-59.80
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883911	0	32	-1.0	-50.44	286.35	2.02	-48.42
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC(=O)C1	REAL250004883912	0	27	-1.0	-46.51	254.46	-0.26	-46.77
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN2CCCCC2=C1	REAL250004883913	0	33	-1.0	-59.58	296.03	2.30	-57.28
COCC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883914	0	32	-1.0	-48.79	291.25	-0.16	-48.95
CC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CC1(F)Cl	REAL250004883915	0	28	-1.0	-42.55	278.15	1.33	-41.22
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883916	0	34	-1.0	-47.17	296.18	1.93	-45.24
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883917	0	32	-1.0	-49.48	299.87	0.53	-48.95
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCCC1C1CC1	REAL250004883918	0	38	-1.0	-49.14	315.04	3.25	-45.89
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NN2CCOCC2=C1	REAL250004883919	0	30	-1.0	-58.47	281.64	-1.97	-60.44
CC(C)=CCCC(C)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883920	0	40	-1.0	-47.47	337.60	3.56	-43.91
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883921	0	28	-1.0	-57.48	269.47	-0.50	-57.98
O=C([N-]S(=O)(=O)C1=COC=C1)C1(CF)CCC1	REAL250004883922	0	28	-1.0	-45.34	257.97	0.65	-44.69
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004883923	0	28	-1.0	-53.25	278.80	-1.26	-54.51
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN(C2CCC2)N=N1	REAL250004883924	0	31	-1.0	-53.06	289.92	-0.69	-53.75
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883925	0	37	-1.0	-50.34	317.34	2.69	-47.65
COC(=O)C12CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(C1)C2	REAL250004883926	0	32	-1.0	-48.76	301.00	1.28	-47.48
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883927	0	34	-1.0	-52.45	307.78	0.81	-51.64
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC(C2CC2)=C1	REAL250004883928	0	32	-1.0	-53.65	294.27	3.24	-50.41
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004883929	0	26	-1.0	-49.76	260.48	-0.49	-50.25
O=C(CCC1CCCCCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883930	0	40	-1.0	-47.95	320.80	3.12	-44.83
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883931	0	31	-1.0	-54.81	289.43	-1.02	-55.83
N#CCCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883932	0	28	-1.0	-48.95	271.28	0.82	-48.13
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883933	0	31	-1.0	-49.57	286.94	1.12	-48.45
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883934	0	31	-1.0	-53.36	288.85	2.22	-51.14
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883935	0	31	-1.0	-50.89	286.88	1.13	-49.76
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883936	0	29	-1.0	-51.69	274.52	1.34	-50.35
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883937	0	34	-1.0	-49.22	290.44	1.91	-47.31
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CN1	REAL250004883938	0	32	-1.0	-57.89	291.15	0.81	-57.08
O=C(C=CC1CCCCCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883939	0	38	-1.0	-49.85	316.48	3.07	-46.78
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]1C1CCC1	REAL250004883940	0	32	-1.0	-50.70	288.22	2.30	-48.40
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004883941	0	33	-1.0	-50.14	280.75	2.05	-48.09
CC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)N1C=CN=C1	REAL250004883942	0	31	-1.0	-44.29	285.00	1.69	-42.60
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883943	0	31	-1.0	-57.94	291.01	0.37	-57.57
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883944	0	28	-1.0	-58.55	275.78	0.23	-58.32
O=C([N-]S(=O)(=O)C1=COC=C1)[C@]12C[C@H]1COC2	REAL250004883945	0	27	-1.0	-51.19	254.21	-1.27	-52.46
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883946	0	28	-1.0	-52.93	284.40	0.41	-52.52
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883947	0	34	-1.0	-57.25	303.53	-1.49	-58.74
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC1C1CCCC1	REAL250004883948	0	35	-1.0	-52.37	298.33	2.65	-49.72
CSCC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883949	0	32	-1.0	-47.99	301.13	1.95	-46.04
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883950	0	33	-1.0	-49.86	283.59	1.20	-48.66
NC(=O)C1=NN(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004883951	0	28	-1.0	-60.09	280.30	-3.42	-63.51
CC(C)(C)N1N=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004883952	0	32	-1.0	-53.59	300.48	-1.22	-54.81
N#CC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CCCCC1	REAL250004883953	0	35	-1.0	-54.17	300.15	1.72	-52.45
CC(C)(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883954	0	30	-1.0	-43.49	275.52	0.84	-42.65
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883955	0	32	-1.0	-49.29	292.31	1.42	-47.87
CC1(C)OCC2CC21C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883956	0	33	-1.0	-51.68	283.56	0.43	-51.25
CC(=CC(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)(C)C	REAL250004883957	0	34	-1.0	-50.39	291.44	1.71	-48.68
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004883958	0	28	-1.0	-57.41	278.10	-1.19	-58.60
O=C(CN1C=C(C2CC2)C=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883959	0	32	-1.0	-53.51	298.99	1.32	-52.19
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(CC2(F)F)C1	REAL250004883960	0	29	-1.0	-44.98	279.70	1.58	-43.40
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2CC2C1	REAL250004883961	0	29	-1.0	-49.93	260.71	1.36	-48.57
CC(=CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CO1	REAL250004883962	0	29	-1.0	-49.51	276.87	1.12	-48.39
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=NN1C(F)F	REAL250004883963	0	25	-1.0	-51.02	255.22	-0.29	-51.31
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883964	0	34	-1.0	-54.22	302.10	2.84	-51.38
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004883965	0	34	-1.0	-48.23	306.32	0.77	-47.46
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCC2CC21	REAL250004883966	0	32	-1.0	-50.60	276.12	1.88	-48.72
O=C(CCCC1=CC=CN=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004883967	0	33	-1.0	-50.64	305.17	1.54	-49.10
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C(CF)C=C1	REAL250004883968	0	28	-1.0	-52.32	273.05	1.97	-50.35
COC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCOC1	REAL250004883969	0	33	-1.0	-50.06	294.50	-0.97	-51.03
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)C1=COC=C1	REAL250004883970	0	28	-1.0	-48.96	272.59	1.23	-47.73
COCCCOCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883971	0	35	-1.0	-46.82	318.13	-1.34	-48.16
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004883972	0	31	-1.0	-50.61	295.15	-0.94	-51.55
CC1=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)OC=C1	REAL250004883973	0	28	-1.0	-50.89	268.75	0.51	-50.38
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=C2CCCN12	REAL250004883974	0	29	-1.0	-55.56	272.87	0.53	-55.03
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883975	0	33	-1.0	-47.68	294.16	1.55	-46.13
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(N)=N1	REAL250004883976	0	28	-1.0	-44.87	266.80	-1.76	-46.63
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C2CCCCN2C=C1	REAL250004883977	0	33	-1.0	-60.00	293.17	2.29	-57.71
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C(C2CC2)C=C1	REAL250004883978	0	32	-1.0	-52.16	294.26	3.25	-48.91
COC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCCC1	REAL250004883979	0	35	-1.0	-51.22	303.66	1.57	-49.65
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883980	0	31	-1.0	-48.02	287.61	1.24	-46.78
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883981	0	31	-1.0	-50.72	270.87	1.00	-49.72
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(C1)CCCCC2	REAL250004883982	0	38	-1.0	-49.95	313.84	2.95	-47.00
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883983	0	32	-1.0	-53.20	277.85	1.01	-52.19
CC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCCO1	REAL250004883984	0	35	-1.0	-49.34	297.45	0.39	-48.95
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NOC2=C1COCC2	REAL250004883985	0	29	-1.0	-53.68	275.02	-1.38	-55.06
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN(C2CC2)N=N1	REAL250004883986	0	28	-1.0	-53.47	274.25	-1.14	-54.61
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883987	0	28	-1.0	-46.93	269.82	0.92	-46.01
O=C(COCC(F)F)[N-]S(=O)(=O)C1=COC=C1	REAL250004883988	0	25	-1.0	-55.69	255.02	-0.59	-56.28
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004883989	0	35	-1.0	-49.91	298.46	2.14	-47.77
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883990	0	35	-1.0	-48.88	308.81	0.60	-48.28
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NC=CC=C1F	REAL250004883991	0	24	-1.0	-59.39	245.47	-0.67	-60.06
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883992	0	25	-1.0	-52.52	246.67	-0.28	-52.80
COCC(OC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004883993	0	29	-1.0	-48.16	274.38	-1.87	-50.03
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=C2COCCN12	REAL250004883994	0	30	-1.0	-51.39	278.26	-0.95	-52.34
N#CC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CCOCC1	REAL250004883995	0	33	-1.0	-51.69	291.71	-0.61	-52.30
CC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CO1	REAL250004883996	0	31	-1.0	-47.46	286.27	1.24	-46.22
O=C([N-]S(=O)(=O)C1=COC=C1)C1C2CCCCCCC21	REAL250004883997	0	38	-1.0	-51.29	303.46	3.07	-48.22
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC2=NN=NN2C=C1	REAL250004883998	0	26	-1.0	-44.64	261.84	-0.75	-45.39
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC(C2CC2)CC1	REAL250004883999	0	38	-1.0	-48.89	320.28	3.35	-45.54
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884000	0	34	-1.0	-51.44	300.21	1.21	-50.23
COC1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884001	0	29	-1.0	-48.65	267.55	-0.98	-49.63
CCOC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250004884002	0	32	-1.0	-52.01	289.73	1.36	-50.65
O=C(C=CC1=CC=CS1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884003	0	26	-1.0	-51.02	267.64	1.33	-49.69
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884004	0	34	-1.0	-53.72	305.25	3.06	-50.66
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN(C2CC2)N=C1	REAL250004884005	0	29	-1.0	-51.67	279.11	0.35	-51.32
CC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=NC=C1	REAL250004884006	0	33	-1.0	-47.04	297.60	1.23	-45.81
O=C(CC1=CSC=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884007	0	24	-1.0	-52.97	250.93	-1.09	-54.06
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1COC(=O)N1	REAL250004884008	0	24	-1.0	-47.17	239.82	-4.64	-51.81
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCC2(CC2)C1	REAL250004884009	0	35	-1.0	-49.87	301.03	2.60	-47.27
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884010	0	31	-1.0	-47.57	287.31	0.90	-46.67
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884011	0	28	-1.0	-48.65	268.31	1.27	-47.38
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884011	1	29	0.0	-45.63	272.78	1.82	-43.81
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1C	REAL250004884012	0	32	-1.0	-52.98	289.06	1.21	-51.77
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884013	0	31	-1.0	-67.70	290.66	-0.19	-67.89
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884014	0	25	-1.0	-45.78	259.04	-0.18	-45.96
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)=CC(C)=C1	REAL250004884015	0	34	-1.0	-50.53	310.26	3.06	-47.47
CCOC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004884016	0	32	-1.0	-50.31	284.84	-0.13	-50.44
CCCCC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)C	REAL250004884017	0	39	-1.0	-48.28	321.10	3.43	-44.85
COC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCC1	REAL250004884018	0	32	-1.0	-50.59	286.48	1.07	-49.52
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004884019	0	27	-1.0	-49.46	253.59	-1.07	-50.53
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004884020	0	29	-1.0	-49.33	261.70	1.37	-47.96
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC2(CC2)CC1	REAL250004884021	0	35	-1.0	-49.21	300.98	2.60	-46.61
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004884022	0	25	-1.0	-57.88	264.05	-0.68	-58.56
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C(Cl)SC=C1	REAL250004884023	0	22	-1.0	-50.89	249.98	0.59	-50.30
CC(=CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CS1	REAL250004884024	0	29	-1.0	-48.73	285.88	2.10	-46.63
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(CC2)C1	REAL250004884025	0	29	-1.0	-49.15	266.53	1.43	-47.72
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004884026	0	30	-1.0	-54.05	285.63	-0.98	-55.03
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884027	0	28	-1.0	-51.89	269.42	-0.35	-52.24
O=C(CC1=CC(C2CC2)=NO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884028	0	31	-1.0	-49.95	294.54	1.41	-48.54
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CSC=C1Cl	REAL250004884029	0	22	-1.0	-51.44	249.95	0.52	-50.92
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]1C1CCOCC1	REAL250004884030	0	36	-1.0	-51.75	312.56	1.02	-50.73
CCC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)(C)C	REAL250004884031	0	39	-1.0	-48.90	303.86	2.01	-46.89
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884032	0	31	-1.0	-49.06	286.17	2.64	-46.42
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C(C(F)F)O1	REAL250004884033	0	25	-1.0	-47.61	262.55	0.15	-47.46
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C(C(F)F)N=CO1	REAL250004884034	0	24	-1.0	-53.09	251.75	-3.38	-56.47
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004884035	0	28	-1.0	-50.78	284.66	0.22	-50.56
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=NC2=CC=NN21	REAL250004884036	0	27	-1.0	-52.75	266.27	0.20	-52.55
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN2CCOCC2=N1	REAL250004884037	0	30	-1.0	-59.57	281.58	-1.22	-60.79
CCOC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)C	REAL250004884038	0	34	-1.0	-51.00	295.70	1.53	-49.47
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)C	REAL250004884039	0	34	-1.0	-45.83	295.00	-0.93	-46.76
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884040	0	31	-1.0	-45.48	273.23	-1.61	-47.09
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884041	0	24	-1.0	-46.11	241.55	-0.90	-47.01
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884042	0	27	-1.0	-46.53	263.05	-0.17	-46.70
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004884043	0	29	-1.0	-49.40	279.82	1.36	-48.04
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004884044	0	30	-1.0	-65.76	281.45	-3.00	-68.76
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884045	0	31	-1.0	-46.54	280.34	-2.11	-48.65
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1CCC(=O)O1	REAL250004884046	0	25	-1.0	-52.72	245.93	0.12	-52.60
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884047	0	27	-1.0	-47.05	258.56	-1.98	-49.03
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NC=C2C=CC=CN21	REAL250004884048	0	28	-1.0	-60.96	270.73	1.50	-59.46
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884049	0	30	-1.0	-47.20	282.91	0.42	-46.78
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004884050	0	28	-1.0	-51.62	274.99	1.54	-50.08
O=C([N-]S(=O)(=O)C1=COC=C1)C12CC1CCCC2	REAL250004884051	0	32	-1.0	-52.08	277.02	1.86	-50.22
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C(F)F)CCC1	REAL250004884052	0	28	-1.0	-46.03	262.21	0.73	-45.30
CC1OC(C)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1C	REAL250004884053	0	35	-1.0	-49.17	295.14	-0.01	-49.18
O=C([N-]S(=O)(=O)C1=COC=C1)[C@]12CCC[C@H]1OCC2	REAL250004884054	0	33	-1.0	-49.76	284.57	-0.18	-49.94
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884055	0	31	-1.0	-52.28	275.74	0.21	-52.07
CSC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CO1	REAL250004884056	0	26	-1.0	-51.36	272.26	0.25	-51.11
O=C([N-]S(=O)(=O)C1=COC=C1)C1=COC(C(F)F)=C1	REAL250004884057	0	25	-1.0	-50.48	262.39	0.12	-50.36
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC(C2CC2)C1	REAL250004884058	0	32	-1.0	-49.76	287.36	2.23	-47.53
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884059	0	32	-1.0	-63.54	288.05	-0.52	-64.06
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004884060	0	29	-1.0	-49.55	286.10	2.05	-47.50
O=C([N-]S(=O)(=O)C1=COC=C1)C1(F)CCOCC1	REAL250004884061	0	29	-1.0	-47.19	265.66	-1.12	-48.31
CC1C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1C1CC1	REAL250004884062	0	32	-1.0	-49.86	285.17	2.33	-47.53
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCC12CC2	REAL250004884063	0	32	-1.0	-51.33	281.07	1.80	-49.53
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC2CCC1C2	REAL250004884064	0	35	-1.0	-52.81	288.45	1.91	-50.90
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1C	REAL250004884065	0	31	-1.0	-48.96	284.52	-0.63	-49.59
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884066	0	31	-1.0	-46.71	279.15	0.49	-46.22
COCCN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004884067	0	32	-1.0	-49.90	304.67	-1.26	-51.16
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CN=N1	REAL250004884068	0	23	-1.0	-53.89	235.94	-1.85	-55.74
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884069	0	28	-1.0	-62.01	268.42	-0.17	-62.18
CC1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(C)O1	REAL250004884070	0	32	-1.0	-47.29	279.70	-0.52	-47.81
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2CC1C1CC12	REAL250004884071	0	33	-1.0	-50.57	280.40	2.21	-48.36
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(C)=N1	REAL250004884072	0	31	-1.0	-52.49	289.12	0.30	-52.19
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004884073	0	28	-1.0	-46.49	283.26	0.25	-46.24
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)C(C)(C)C	REAL250004884074	0	39	-1.0	-46.67	303.48	1.93	-44.74
CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCNC1=O	REAL250004884075	0	32	-1.0	-50.55	278.35	-1.87	-52.42
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004884076	0	34	-1.0	-47.79	306.74	1.11	-46.68
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884077	0	27	-1.0	-54.69	266.07	-0.04	-54.73
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884078	0	27	-1.0	-43.84	262.70	-0.02	-43.86
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884079	0	36	-1.0	-51.31	320.51	1.43	-49.88
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CO1	REAL250004884080	0	23	-1.0	-45.24	248.61	-0.44	-45.68
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN(C(F)F)N=C1	REAL250004884081	0	25	-1.0	-48.89	262.82	-1.00	-49.89
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004884082	0	31	-1.0	-51.27	301.07	2.44	-48.83
CCOCCCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884083	0	37	-1.0	-49.64	327.46	1.12	-48.52
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NC=C2CCCCN21	REAL250004884084	0	32	-1.0	-56.69	287.49	1.07	-55.62
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884085	0	24	-1.0	-54.61	240.79	-1.05	-55.66
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC12CCOCC2	REAL250004884086	0	36	-1.0	-48.64	293.94	0.49	-48.15
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN2C=CN=C2N=C1	REAL250004884087	0	27	-1.0	-46.44	266.60	2.27	-44.17
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884088	0	32	-1.0	-50.92	287.04	2.24	-48.68
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1C	REAL250004884089	0	31	-1.0	-52.29	286.82	0.18	-52.11
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN(CC2CC2)N=C1	REAL250004884090	0	32	-1.0	-51.27	302.29	1.26	-50.01
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=C2C=CNC2=C1	REAL250004884091	0	28	-1.0	-54.41	271.04	-0.72	-55.13
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)N=C1	REAL250004884092	0	33	-1.0	-54.71	303.82	1.53	-53.18
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004884093	0	33	-1.0	-53.98	280.68	1.14	-52.84
CSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884094	0	27	-1.0	-54.68	274.15	-1.37	-56.05
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004884095	0	23	-1.0	-52.33	238.75	-3.27	-55.60
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=C(C2CC2)O1	REAL250004884096	0	28	-1.0	-51.05	275.44	-1.49	-52.54
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004884097	0	27	-1.0	-50.91	264.86	-2.66	-53.57
CN1CCC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C1=O	REAL250004884098	0	32	-1.0	-63.90	287.50	0.75	-63.15
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884099	0	37	-1.0	-51.73	303.76	2.29	-49.44
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C(C2CC2)SC=N1	REAL250004884100	0	28	-1.0	-56.88	277.97	0.24	-56.64
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004884101	0	31	-1.0	-49.84	298.72	2.23	-47.61
O=C(CC1=CC=C(F)C=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884102	0	27	-1.0	-51.61	267.30	0.21	-51.40
CC1=COC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884103	0	25	-1.0	-52.46	249.39	-0.27	-52.73
O=C(C=CC1=CC=CC=C1F)[N-]S(=O)(=O)C1=COC=C1	REAL250004884104	0	29	-1.0	-54.14	282.90	2.29	-51.85
O=C(C=CC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884105	0	29	-1.0	-48.74	283.78	2.32	-46.42
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CN2N=CC=C12	REAL250004884106	0	28	-1.0	-53.54	270.15	1.21	-52.33
O=C(CC1CCNC1=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884107	0	29	-1.0	-62.31	266.42	-1.60	-63.91
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884108	0	28	-1.0	-49.80	263.36	-3.46	-53.26
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)NC=N1	REAL250004884109	0	25	-1.0	-49.97	244.20	-0.90	-50.87
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)C3=COC=C3)CC2)=C1	REAL250004884110	0	31	-1.0	-46.63	291.18	1.70	-44.93
CN1C=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC1=O	REAL250004884111	0	27	-1.0	-58.36	266.19	-0.46	-58.82
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004884112	0	34	-1.0	-51.74	299.03	-1.74	-53.48
O=C([N-]S(=O)(=O)C1=COC=C1)C12CCC[NH+](CCC1)C2	REAL250004884113	0	38	0.0	-58.97	302.09	1.63	-57.34
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884114	0	33	-1.0	-47.82	283.46	2.08	-45.74
O=C([N-]S(=O)(=O)C1=COC=C1)C1C2(CC2)C12CC2	REAL250004884115	0	30	-1.0	-52.23	282.89	2.49	-49.74
CC(C)(CC(=O)[N-]S(=O)(=O)C1=COC=C1)CC(F)F	REAL250004884116	0	33	-1.0	-46.57	285.19	1.36	-45.21
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC=CCC1	REAL250004884117	0	32	-1.0	-48.65	275.62	1.80	-46.85
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1C	REAL250004884118	0	32	-1.0	-57.98	291.43	2.03	-55.95
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC(F)(F)C1	REAL250004884119	0	28	-1.0	-44.20	263.77	0.71	-43.49
CC(C)OC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004884120	0	35	-1.0	-47.57	299.24	1.62	-45.95
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC(=O)N1	REAL250004884121	0	29	-1.0	-48.16	268.58	-2.74	-50.90
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884122	0	31	-1.0	-57.69	286.21	0.60	-57.09
O=C(C=CC1=CSC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884123	0	26	-1.0	-50.95	267.48	1.20	-49.75
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CO1	REAL250004884124	0	33	-1.0	-53.58	306.07	-1.80	-55.38
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884125	0	32	-1.0	-48.66	291.94	2.56	-46.10
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884126	0	31	-1.0	-46.05	269.29	1.04	-45.01
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(C1)C2	REAL250004884127	0	38	-1.0	-50.83	328.35	3.10	-47.73
CC1COC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884128	0	29	-1.0	-52.11	263.98	-0.06	-52.17
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1CCO[C@H]1C1CC1	REAL250004884129	0	33	-1.0	-48.85	293.37	0.39	-48.46
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004884130	0	34	-1.0	-59.76	311.53	1.18	-58.58
CC1(C)COC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884131	0	35	-1.0	-53.03	303.86	0.77	-52.26
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884132	0	32	-1.0	-50.05	283.35	-0.72	-50.77
O=C(CC1CCC2(CCC2)O1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884133	0	36	-1.0	-55.75	311.61	1.83	-53.92
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004884134	0	32	-1.0	-48.66	281.98	1.74	-46.92
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCOC2(CCC2)C1	REAL250004884135	0	36	-1.0	-49.09	305.30	0.75	-48.34
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC=CCCC1	REAL250004884136	0	35	-1.0	-48.74	288.04	2.13	-46.61
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884137	0	32	-1.0	-51.50	289.44	1.18	-50.32
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=NN1C1CC1	REAL250004884138	0	29	-1.0	-48.95	275.39	0.94	-48.01
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884139	0	27	-1.0	-44.68	262.87	-0.03	-44.71
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCCO1	REAL250004884140	0	32	-1.0	-50.29	275.79	0.62	-49.67
O=C(COCC1=CC=CC=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884141	0	31	-1.0	-51.95	294.68	0.45	-51.50
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2CC2)CCC1	REAL250004884142	0	32	-1.0	-50.54	277.63	1.98	-48.56
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2CC2)CC1	REAL250004884143	0	29	-1.0	-50.20	262.12	1.75	-48.45
COC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCSC1	REAL250004884144	0	30	-1.0	-46.57	275.15	-0.66	-47.23
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2CCCCC2)CC1	REAL250004884145	0	38	-1.0	-51.03	314.82	3.40	-47.63
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884146	0	28	-1.0	-55.67	273.20	0.19	-55.48
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884147	0	33	-1.0	-49.14	283.03	-0.07	-49.21
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884148	0	32	-1.0	-60.21	287.87	-2.74	-62.95
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884149	0	32	-1.0	-50.03	279.76	1.68	-48.35
C#CCSCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884150	0	24	-1.0	-50.33	257.74	0.60	-49.73
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884151	0	29	-1.0	-55.40	281.49	-0.24	-55.64
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NC=CC=N1	REAL250004884152	0	23	-1.0	-58.80	236.54	-1.56	-60.36
O=C([N-]S(=O)(=O)C1=COC=C1)C1C2CCC(=O)C21	REAL250004884153	0	28	-1.0	-48.27	256.21	0.30	-47.97
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884154	0	29	-1.0	-58.82	281.44	-2.84	-61.66
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884155	0	32	-1.0	-47.41	289.43	0.15	-47.26
CN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N(C)C1=O	REAL250004884156	0	29	-1.0	-49.22	276.72	-0.19	-49.41
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884157	0	24	-1.0	-47.48	242.43	-0.86	-48.34
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884158	0	26	-1.0	-46.15	258.37	-1.09	-47.24
O=C([N-]S(=O)(=O)C1=COC=C1)[C@]12C[C@H]1CCC2	REAL250004884159	0	29	-1.0	-52.01	263.42	1.32	-50.69
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884160	0	29	-1.0	-59.77	281.92	1.69	-58.08
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884161	0	32	-1.0	-48.88	279.40	1.93	-46.95
O=C(CC1CCCC1(F)F)[N-]S(=O)(=O)C1=COC=C1	REAL250004884162	0	31	-1.0	-47.30	281.61	1.50	-45.80
O=C(CC1CCC(C2CC2)O1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884163	0	36	-1.0	-54.66	316.35	2.10	-52.56
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC[C@@H]2C[C@@H]2CC1	REAL250004884164	0	35	-1.0	-49.28	283.64	2.26	-47.02
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884165	0	29	-1.0	-48.60	281.92	2.21	-46.39
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CCC1	REAL250004884166	0	29	-1.0	-50.18	262.83	1.06	-49.12
CCCCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004884167	0	34	-1.0	-51.88	303.33	2.27	-49.61
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)=NO1	REAL250004884168	0	27	-1.0	-55.45	263.61	-0.07	-55.52
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884169	0	39	-1.0	-49.22	304.77	1.90	-47.32
O=C([N-]S(=O)(=O)C1=COC=C1)[C@]12C[C@H]1COC21CCC1	REAL250004884170	0	34	-1.0	-48.44	298.49	0.79	-47.65
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884171	0	27	-1.0	-49.22	264.38	-0.08	-49.30
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884172	0	31	-1.0	-46.97	278.98	1.35	-45.62
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884173	0	32	-1.0	-49.37	298.89	0.75	-48.62
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC2=CC=CN2C=N1	REAL250004884174	0	28	-1.0	-58.51	272.95	2.48	-56.03
C=CC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CCCCC1	REAL250004884175	0	38	-1.0	-47.71	303.85	2.51	-45.20
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884176	0	31	-1.0	-48.28	295.47	1.15	-47.13
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004884177	0	34	-1.0	-58.20	309.69	0.88	-57.32
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN(C2CCC2)N=C1	REAL250004884178	0	32	-1.0	-51.48	294.78	0.80	-50.68
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC2=NC=CC=C2O1	REAL250004884179	0	27	-1.0	-53.49	269.40	-0.40	-53.89
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=NN1C1CCC1	REAL250004884180	0	32	-1.0	-48.64	291.48	1.52	-47.12
CC1=C(C=CC(=O)[N-]S(=O)(=O)C2=COC=C2)SC=N1	REAL250004884181	0	28	-1.0	-50.52	282.18	0.03	-50.49
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC2=C1OCC2	REAL250004884182	0	30	-1.0	-61.04	280.00	1.94	-59.10
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)=NO1	REAL250004884183	0	30	-1.0	-50.51	285.76	0.65	-49.86
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884184	0	37	0.0	-40.51	294.72	1.44	-39.07
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884184	1	37	0.0	-39.93	294.60	1.43	-38.50
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884184	1	36	-1.0	-51.84	300.98	-0.46	-52.30
O=C(C=CC1=CN=CC(F)=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884185	0	28	-1.0	-47.45	278.68	0.54	-46.91
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884186	0	32	-1.0	-46.91	284.74	-0.34	-47.25
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884187	0	34	-1.0	-50.65	301.62	2.79	-47.86
COC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NC=N1	REAL250004884188	0	27	-1.0	-49.19	268.23	-2.50	-51.69
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004884189	0	27	-1.0	-52.19	268.08	-4.26	-56.45
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1CSCC(=O)N1	REAL250004884190	0	27	-1.0	-44.77	267.22	-2.60	-47.37
CC(C)(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C(F)F	REAL250004884191	0	30	-1.0	-45.07	270.61	0.81	-44.26
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884192	0	29	-1.0	-49.92	271.75	-0.88	-50.80
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C(F)O1	REAL250004884193	0	22	-1.0	-46.43	233.93	-0.84	-47.27
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCCC1F	REAL250004884194	0	31	-1.0	-52.35	274.02	1.30	-51.05
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884195	0	37	-1.0	-52.05	301.60	1.86	-50.19
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(C)=C1	REAL250004884196	0	30	-1.0	-55.37	278.40	0.56	-54.81
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC=CC1	REAL250004884197	0	29	-1.0	-49.27	262.59	1.05	-48.22
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)COC1	REAL250004884198	0	32	-1.0	-51.08	275.14	-0.96	-52.04
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C2C=COC2=CC=N1	REAL250004884199	0	27	-1.0	-58.00	266.13	-0.41	-58.41
O=C([N-]S(=O)(=O)C1=COC=C1)C12CCOC1CCCC2	REAL250004884200	0	36	-1.0	-52.35	294.28	0.67	-51.68
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1C	REAL250004884201	0	30	-1.0	-56.80	279.65	0.44	-56.36
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN2CCCCC2=N1	REAL250004884202	0	32	-1.0	-61.31	290.66	1.14	-60.17
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884203	0	32	-1.0	-48.24	295.84	1.38	-46.86
O=C(CC1CCCOCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884204	0	35	-1.0	-47.73	290.35	0.05	-47.68
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004884205	0	29	-1.0	-51.26	283.79	0.24	-51.02
CC12CCC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(CC1)CO2	REAL250004884206	0	36	-1.0	-49.18	302.13	0.44	-48.74
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004884207	0	37	-1.0	-50.84	303.81	2.24	-48.60
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)COC1	REAL250004884208	0	35	-1.0	-51.18	297.66	-0.10	-51.28
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004884209	0	27	-1.0	-60.44	263.48	-1.71	-62.15
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884210	0	30	-1.0	-46.83	285.78	0.71	-46.12
CC1(C)C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C1(C)C	REAL250004884211	0	37	-1.0	-50.12	310.43	2.38	-47.74
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)C2)C1	REAL250004884212	0	38	-1.0	-51.06	315.79	2.84	-48.22
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)CC(C)(C)C1	REAL250004884213	0	40	-1.0	-50.21	324.42	2.77	-47.44
CC(C)CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)C	REAL250004884214	0	39	-1.0	-48.66	317.19	3.17	-45.49
CC1(C)C2CCC(C2)C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884215	0	38	-1.0	-49.28	295.87	2.38	-46.90
C[C@@H](C(=O)[N-]S(=O)(=O)C1=COC=C1)N1C=NN=N1	REAL250004884216	0	26	-1.0	-40.24	253.72	-1.61	-41.85
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884217	0	28	-1.0	-49.19	267.05	-2.93	-52.12
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004884218	0	32	-1.0	-46.84	283.59	1.62	-45.22
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(F)=C1	REAL250004884219	0	26	-1.0	-49.58	270.41	1.61	-47.97
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC=N1	REAL250004884220	0	28	-1.0	-54.05	277.18	-3.80	-57.85
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884221	0	28	-1.0	-64.06	275.84	-3.98	-68.04
CC1(OCC(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004884222	0	35	-1.0	-51.97	301.04	1.55	-50.42
O=C(CCC1CC(F)(F)C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884223	0	31	-1.0	-46.65	290.41	1.77	-44.88
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=C1F	REAL250004884224	0	27	-1.0	-53.76	267.69	-0.18	-53.94
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004884225	0	30	-1.0	-50.00	269.45	-0.40	-50.40
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884226	0	34	-1.0	-48.20	300.56	2.23	-45.97
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCO1	REAL250004884227	0	35	-1.0	-49.47	295.40	0.03	-49.44
O=C(CCCCC(F)(F)F)[N-]S(=O)(=O)C1=COC=C1	REAL250004884228	0	30	-1.0	-46.46	290.06	1.46	-45.00
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1C[C@@H](OC(F)F)C1	REAL250004884229	0	29	-1.0	-50.00	279.70	-0.62	-50.62
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884230	0	34	-1.0	-46.05	293.61	2.06	-43.99
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1CCC[C@H]1C1CC1	REAL250004884231	0	35	-1.0	-51.42	299.36	2.68	-48.74
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884232	0	32	-1.0	-54.72	282.77	-0.17	-54.89
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2CCCC21	REAL250004884233	0	32	-1.0	-48.02	264.69	2.19	-45.83
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884234	0	31	-1.0	-54.15	289.00	0.69	-53.46
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CS1	REAL250004884235	0	27	-1.0	-55.21	274.21	-0.58	-55.79
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC2CC2CC1	REAL250004884236	0	35	-1.0	-49.39	283.93	2.25	-47.14
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884237	0	35	-1.0	-48.04	293.39	2.44	-45.60
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CCCOCC1	REAL250004884238	0	30	-1.0	-50.60	267.99	-0.35	-50.95
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884239	0	35	-1.0	-52.31	296.77	2.31	-50.00
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884240	0	28	-1.0	-50.86	272.26	0.49	-50.37
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C(C2CC2)O1	REAL250004884241	0	29	-1.0	-53.28	280.90	1.46	-51.82
CC1(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004884242	0	31	-1.0	-48.15	276.89	1.45	-46.70
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=C2SCCN12	REAL250004884243	0	27	-1.0	-51.73	271.89	0.25	-51.48
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004884244	0	33	-1.0	-52.35	282.54	2.36	-49.99
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884245	0	35	-1.0	-48.58	290.03	2.34	-46.24
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884246	0	34	-1.0	-52.05	300.82	3.33	-48.72
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884247	0	28	-1.0	-70.79	269.93	0.66	-70.13
O=C(CC1=NOC(C2CC2)=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884248	0	31	-1.0	-55.39	295.25	1.51	-53.88
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884249	0	29	-1.0	-51.37	277.38	2.25	-49.12
O=C(C=CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884250	0	29	-1.0	-49.86	283.79	2.31	-47.55
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004884251	0	35	-1.0	-49.91	287.99	2.35	-47.56
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884252	0	27	-1.0	-48.44	263.58	-0.30	-48.74
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN2CCOCC2=C1	REAL250004884253	0	31	-1.0	-57.21	286.97	-0.11	-57.32
COC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004884254	0	29	-1.0	-50.73	268.93	-0.95	-51.68
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884255	0	35	-1.0	-48.44	294.99	2.64	-45.80
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884256	0	24	-1.0	-46.77	252.82	-0.73	-47.50
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C2C=CC=CN2C=N1	REAL250004884257	0	28	-1.0	-66.88	271.60	2.27	-64.61
CCOCCOCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884258	0	35	-1.0	-48.15	318.44	-0.98	-49.13
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]1C1CCCO1	REAL250004884259	0	33	-1.0	-50.46	294.23	0.69	-49.77
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCNC(=O)C1	REAL250004884260	0	32	-1.0	-53.95	282.97	-2.37	-56.32
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884261	0	28	-1.0	-48.29	279.31	1.52	-46.77
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC=CCO1	REAL250004884262	0	27	-1.0	-51.55	253.50	0.01	-51.54
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884263	0	28	-1.0	-46.83	261.99	0.91	-45.92
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(CC2(F)F)C1	REAL250004884264	0	29	-1.0	-44.98	279.70	1.58	-43.40
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1C1CC1	REAL250004884265	0	32	-1.0	-53.88	288.86	3.20	-50.68
O=C(C=CC1=NC=CS1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884266	0	25	-1.0	-50.05	265.01	-0.40	-50.45
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1C	REAL250004884267	0	32	-1.0	-52.20	294.53	1.21	-50.99
COC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CS1	REAL250004884268	0	26	-1.0	-58.17	266.14	0.49	-57.68
O=C([N-]S(=O)(=O)C1=COC=C1)C1C(F)(F)C12CCC2	REAL250004884269	0	29	-1.0	-48.96	276.18	1.63	-47.33
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884270	0	31	-1.0	-48.04	284.59	1.52	-46.52
C#CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCCO1	REAL250004884271	0	34	-1.0	-50.92	299.98	1.03	-49.89
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884272	0	31	-1.0	-49.38	284.82	-0.98	-50.36
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1=COC=C1	REAL250004884273	0	26	-1.0	-49.72	258.03	-0.07	-49.79
C[C@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884274	0	40	-1.0	-50.44	326.02	3.30	-47.14
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(C)=N1	REAL250004884275	0	34	-1.0	-51.90	310.62	1.05	-50.85
CCCN1N=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1C	REAL250004884276	0	34	-1.0	-51.55	309.15	0.96	-50.59
O=C(COCC(F)(F)F)[N-]S(=O)(=O)C1=COC=C1	REAL250004884277	0	25	-1.0	-50.37	261.58	-0.45	-50.82
CC(C)(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCCO1	REAL250004884278	0	35	-1.0	-46.67	295.92	0.18	-46.49
CCC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)C	REAL250004884279	0	33	-1.0	-47.53	278.11	1.88	-45.65
O=C([N-]S(=O)(=O)C1=COC=C1)C1=COC2=C1COC2	REAL250004884280	0	27	-1.0	-51.71	263.90	-1.51	-53.22
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884281	0	32	-1.0	-52.52	292.77	3.11	-49.41
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)C1=COC=C1)CC2	REAL250004884282	0	38	-1.0	-52.03	302.25	2.30	-49.73
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2CCCO2)CCC1	REAL250004884283	0	36	-1.0	-54.63	304.56	2.01	-52.62
N#CC1=CN(CC(=O)[N-]S(=O)(=O)C2=COC=C2)N=C1	REAL250004884284	0	26	-1.0	-50.57	268.93	-0.38	-50.95
CC(=CC(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)C	REAL250004884285	0	31	-1.0	-50.00	275.00	1.30	-48.70
O=C(CCC1=CON=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884286	0	27	-1.0	-46.74	263.83	-0.06	-46.80
O=C([N-]S(=O)(=O)C1=COC=C1)C1C2CCOCC21	REAL250004884287	0	30	-1.0	-53.40	261.98	0.86	-52.54
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004884288	0	31	-1.0	-50.01	290.40	1.34	-48.67
CCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C(C)O1	REAL250004884289	0	31	-1.0	-52.57	289.21	1.45	-51.12
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C(C)O1	REAL250004884290	0	31	-1.0	-51.72	289.21	1.45	-50.27
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884291	0	33	-1.0	-55.30	290.80	1.28	-54.02
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884292	0	29	-1.0	-46.44	263.28	-1.03	-47.47
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004884293	0	32	-1.0	-58.26	300.22	0.86	-57.40
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884294	0	39	-1.0	-47.98	319.89	2.49	-45.49
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C(C)O1	REAL250004884295	0	34	-1.0	-51.24	310.70	2.23	-49.01
CCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)OC=N1	REAL250004884296	0	27	-1.0	-50.11	261.64	-2.91	-53.02
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C(C2CCC2)OC=N1	REAL250004884297	0	31	-1.0	-55.48	288.02	-1.52	-57.00
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=CS1	REAL250004884298	0	24	-1.0	-54.52	247.83	-1.25	-55.77
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884299	0	34	-1.0	-50.79	289.83	1.47	-49.32
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N(C)N=C1	REAL250004884300	0	34	-1.0	-48.72	303.39	1.32	-47.40
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CSC2=NC=CN12	REAL250004884301	0	25	-1.0	-46.17	260.41	0.91	-45.26
CSC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)C	REAL250004884302	0	31	-1.0	-47.55	287.66	1.02	-46.53
NC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004884303	0	27	-1.0	-47.34	272.73	-5.78	-53.12
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC(C)=N1	REAL250004884304	0	30	-1.0	-49.54	283.45	0.59	-48.95
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=C(F)C=C1	REAL250004884305	0	31	-1.0	-47.01	290.79	2.32	-44.69
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCC2=NC=NN21	REAL250004884306	0	31	-1.0	-53.68	282.54	1.33	-52.35
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884307	0	31	-1.0	-50.78	268.16	1.02	-49.76
COCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCO1	REAL250004884308	0	33	-1.0	-54.36	295.63	-1.73	-56.09
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)C1=COC=C1)CC2	REAL250004884309	0	38	-1.0	-52.03	302.25	2.30	-49.73
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884310	0	29	-1.0	-57.89	272.19	0.38	-57.51
C#CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004884311	0	30	-1.0	-50.98	275.63	1.55	-49.43
CN1C=CC(C(C)(C)C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004884312	0	34	-1.0	-53.34	307.11	0.57	-52.77
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC(C#N)C1	REAL250004884313	0	29	-1.0	-46.47	269.21	0.65	-45.82
O=C(C=CC1=CC=C(F)N=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884314	0	28	-1.0	-49.00	278.68	0.43	-48.57
O=C([N-]S(=O)(=O)C1=COC=C1)C1(N2C=CN=N2)CC1	REAL250004884315	0	28	-1.0	-45.39	270.07	-0.68	-46.07
O=C([N-]S(=O)(=O)C1=COC=C1)C12CCC(CC1)CC2	REAL250004884316	0	35	-1.0	-51.73	290.05	2.08	-49.65
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC2=NC=NN2C=C1	REAL250004884317	0	27	-1.0	-47.91	267.10	1.55	-46.36
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004884318	0	33	-1.0	-50.18	277.37	-0.25	-50.43
CC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884319	0	28	-1.0	-52.69	279.01	2.33	-50.36
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884320	0	34	-1.0	-49.35	295.63	0.37	-48.98
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884321	0	28	-1.0	-49.51	267.71	-0.75	-50.26
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=NN1CCF	REAL250004884322	0	28	-1.0	-45.43	272.40	0.28	-45.15
CCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=CS1	REAL250004884323	0	27	-1.0	-55.09	269.31	-0.49	-55.58
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=C2SC=CN12	REAL250004884324	0	25	-1.0	-52.62	261.63	0.77	-51.85
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCO1	REAL250004884325	0	27	-1.0	-50.07	252.10	-0.57	-50.64
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004884326	0	31	-1.0	-59.23	291.73	0.41	-58.82
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884327	0	34	-1.0	-48.37	303.95	1.56	-46.81
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884328	0	27	-1.0	-43.03	262.09	0.42	-42.61
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884329	0	29	-1.0	-53.24	270.11	1.96	-51.28
O=C([N-]S(=O)(=O)C1=COC=C1)C1(CC(F)F)CCC1	REAL250004884330	0	31	-1.0	-53.80	283.93	1.36	-52.44
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004884331	0	29	-1.0	-44.05	272.12	1.47	-42.58
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC2=C(CCCC2)O1	REAL250004884332	0	32	-1.0	-54.15	291.02	1.72	-52.43
O=C(CN1CCNC(=O)C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884333	0	31	-1.0	-55.12	279.73	-4.85	-59.97
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884334	0	29	-1.0	-49.49	267.35	-2.88	-52.37
CCC1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1=O	REAL250004884335	0	36	-1.0	-47.79	309.12	1.79	-46.00
N#CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC12CCC2	REAL250004884336	0	30	-1.0	-47.06	285.07	1.71	-45.35
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(C1)CCOC2	REAL250004884337	0	33	-1.0	-49.10	289.36	-0.14	-49.24
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C2CCCC2=N1	REAL250004884338	0	31	-1.0	-57.62	286.43	1.11	-56.51
O=C([N-]S(=O)(=O)C1=COC=C1)C1=COC2=C1CCCC2	REAL250004884339	0	32	-1.0	-54.76	289.54	1.74	-53.02
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884340	0	37	-1.0	-49.85	307.58	2.28	-47.57
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884341	0	23	-1.0	-49.03	237.76	-2.09	-51.12
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)C3=COC=C3)C[C@@H]21	REAL250004884342	0	35	-1.0	-50.67	295.95	2.34	-48.33
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004884343	0	31	-1.0	-56.70	290.71	1.27	-55.43
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884344	0	31	-1.0	-48.00	280.83	1.51	-46.49
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884345	0	28	-1.0	-55.33	267.71	-0.09	-55.42
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884346	0	30	-1.0	-49.90	285.96	0.50	-49.40
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004884347	0	33	-1.0	-50.04	307.42	-1.33	-51.37
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN(C2COC2)N=N1	REAL250004884348	0	29	-1.0	-54.89	281.05	-3.53	-58.42
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NN(CCF)C=C1	REAL250004884349	0	28	-1.0	-56.67	276.83	-0.21	-56.88
O=C(CCC1=CC=C(F)N=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884350	0	30	-1.0	-46.68	290.11	0.70	-45.98
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC(=O)C1	REAL250004884351	0	30	-1.0	-53.80	272.13	0.27	-53.53
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004884352	0	27	-1.0	-48.74	274.15	-0.29	-49.03
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884353	0	36	-1.0	-48.71	303.42	2.15	-46.56
O=C([N-]S(=O)(=O)C1=COC=C1)C1=COC2=C1CSC2	REAL250004884354	0	27	-1.0	-50.83	274.11	0.67	-50.16
O=C([N-]S(=O)(=O)C1=COC=C1)C1C(F)(F)C12CC2	REAL250004884355	0	26	-1.0	-49.12	263.40	1.15	-47.97
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884356	0	30	-1.0	-44.20	291.70	-2.65	-46.85
COCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)OC=C1	REAL250004884357	0	29	-1.0	-51.05	279.74	-1.14	-52.19
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2C=CCC(C2)C1	REAL250004884358	0	36	-1.0	-49.73	297.45	2.61	-47.12
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884359	0	28	-1.0	-49.86	269.61	-1.39	-51.25
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884360	0	27	-1.0	-48.88	259.14	-3.91	-52.79
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004884361	0	31	-1.0	-50.90	290.16	-0.19	-51.09
O=C(COC1CCCOC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884362	0	33	-1.0	-50.04	295.00	-0.62	-50.66
CC(C)(C)C1(C)CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884363	0	40	-1.0	-50.40	321.09	2.51	-47.89
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)=NN1C	REAL250004884364	0	34	-1.0	-53.52	311.16	0.69	-52.83
CN1N=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1F	REAL250004884365	0	25	-1.0	-51.07	255.40	-1.26	-52.33
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1(F)F	REAL250004884366	0	28	-1.0	-47.24	264.49	0.83	-46.41
O=C([N-]S(=O)(=O)C1=COC=C1)[C@]12CCC[C@H]1CC(=O)C2	REAL250004884367	0	34	-1.0	-55.76	293.62	1.30	-54.46
O=C([N-]S(=O)(=O)C1=COC=C1)C(F)CC1CC1	REAL250004884368	0	28	-1.0	-46.58	266.98	1.11	-45.47
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NC=C(Cl)C=N1	REAL250004884369	0	23	-1.0	-52.04	253.34	-1.07	-53.11
O=C([N-]S(=O)(=O)C1=COC=C1)C1COC(=O)N1	REAL250004884370	0	24	-1.0	-47.19	239.87	-4.65	-51.84
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1COC(=O)N1	REAL250004884371	0	24	-1.0	-47.17	239.83	-4.64	-51.81
CCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=NN1CC	REAL250004884372	0	34	-1.0	-52.83	309.13	0.91	-51.92
CCC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250004884373	0	34	-1.0	-47.80	292.92	2.18	-45.62
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884374	0	29	-1.0	-51.28	268.79	1.65	-49.63
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(CC(=O)N2)C1	REAL250004884375	0	30	-1.0	-50.25	280.20	-2.90	-53.15
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC2=NN=NN2C1	REAL250004884376	0	30	-1.0	-43.36	277.51	-1.23	-44.59
O=C(CCOC1CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884377	0	29	-1.0	-45.99	273.33	-0.43	-46.42
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884378	0	29	-1.0	-49.72	277.87	-2.12	-51.84
O=C(CN1N=NN=C1C1CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884379	0	30	-1.0	-50.35	289.21	-0.36	-50.71
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884380	0	27	-1.0	-50.28	269.74	0.54	-49.74
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884381	0	27	-1.0	-46.59	265.50	-3.08	-49.67
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CON=C1C1CCC1	REAL250004884382	0	31	-1.0	-47.78	289.11	1.16	-46.62
O=C([N-]S(=O)(=O)C1=COC=C1)C(F)CC1CCCC1	REAL250004884383	0	34	-1.0	-47.47	297.38	2.10	-45.37
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(C1)CCCO2	REAL250004884384	0	33	-1.0	-52.77	290.04	0.08	-52.69
COC1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)C[C@H]12	REAL250004884385	0	36	-1.0	-49.60	309.00	0.72	-48.88
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1CCC2=CC=CC=C21	REAL250004884386	0	32	-1.0	-50.54	289.86	2.78	-47.76
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC2(CCC2)CC1	REAL250004884387	0	38	-1.0	-49.53	313.45	2.95	-46.58
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC(F)C1	REAL250004884388	0	28	-1.0	-50.66	259.44	0.65	-50.01
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884389	0	34	-1.0	-50.72	290.80	1.77	-48.95
CCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(C)=CO1	REAL250004884390	0	31	-1.0	-54.86	292.83	1.24	-53.62
O=C([N-]S(=O)(=O)C1=COC=C1)C12CCCC1CCC2	REAL250004884391	0	35	-1.0	-52.79	290.99	2.22	-50.57
COC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC(C)=N1	REAL250004884392	0	31	-1.0	-49.00	294.04	-1.53	-50.53
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884393	0	37	-1.0	-46.22	308.52	0.19	-46.03
CCSC(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884394	0	28	-1.0	-50.26	270.51	0.64	-49.62
O=C(CC1COCCO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884395	0	30	-1.0	-52.16	272.44	-1.28	-53.44
CC(C)(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)(F)F	REAL250004884396	0	33	-1.0	-45.75	284.38	1.20	-44.55
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884397	0	34	-1.0	-49.73	291.58	1.76	-47.97
CC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C(F)F	REAL250004884398	0	27	-1.0	-46.70	257.07	0.35	-46.35
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C(C)C=N1	REAL250004884399	0	30	-1.0	-48.32	278.04	0.64	-47.68
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCC2=CC=NN21	REAL250004884400	0	32	-1.0	-55.34	287.73	0.63	-54.71
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=C2CCCC2=C1	REAL250004884401	0	31	-1.0	-51.69	285.59	1.22	-50.47
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884402	0	35	-1.0	-54.07	297.63	0.70	-53.37
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)N1C	REAL250004884403	0	33	-1.0	-52.85	304.25	1.38	-51.47
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(C)=N1	REAL250004884404	0	32	-1.0	-45.00	294.77	0.37	-44.63
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004884405	0	36	-1.0	-49.27	297.40	0.47	-48.80
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NC(C)=N1	REAL250004884406	0	29	-1.0	-51.14	279.43	-0.39	-51.53
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2CCCCO2)CC1	REAL250004884407	0	36	-1.0	-54.51	307.06	1.09	-53.42
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=NS1	REAL250004884408	0	24	-1.0	-45.27	248.21	-0.45	-45.72
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884409	0	27	-1.0	-51.61	269.61	-1.11	-52.72
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=C(F)C(F)=C1	REAL250004884410	0	24	-1.0	-40.43	252.76	-0.66	-41.09
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884411	0	28	-1.0	-50.70	274.86	-0.59	-51.29
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884412	0	31	-1.0	-56.14	291.56	1.13	-55.01
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1CCC2=CC=CC=C21	REAL250004884413	0	32	-1.0	-51.47	287.02	3.06	-48.41
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004884414	0	26	-1.0	-66.40	269.66	-0.61	-67.01
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C2CCOC2=C1	REAL250004884415	0	30	-1.0	-55.33	280.90	0.99	-54.34
O=C(CC1C[C@@H]2COC[C@H]12)[N-]S(=O)(=O)C1=COC=C1	REAL250004884416	0	33	-1.0	-50.07	288.62	0.06	-50.01
O=C(CN1N=NC(C2CC2)=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884417	0	30	-1.0	-51.08	291.19	-0.71	-51.79
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004884418	0	27	-1.0	-61.91	265.23	0.27	-61.64
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884419	0	26	-1.0	-47.44	265.17	-0.11	-47.55
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884420	0	30	-1.0	-47.15	274.10	0.84	-46.31
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884421	0	25	-1.0	-46.10	258.77	0.61	-45.49
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884422	0	34	-1.0	-49.17	294.07	2.10	-47.07
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884423	0	34	-1.0	-48.06	298.66	2.38	-45.68
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884424	0	34	0.0	-42.98	282.34	1.28	-41.70
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884424	1	34	0.0	-54.22	288.55	1.07	-53.15
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884425	0	31	-1.0	-44.95	286.16	1.81	-43.14
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=C2OC=CC2=C1	REAL250004884426	0	27	-1.0	-50.44	267.38	-1.57	-52.01
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884427	0	34	-1.0	-46.43	289.78	1.74	-44.69
CCC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)OC	REAL250004884428	0	31	-1.0	-50.64	275.60	0.32	-50.32
CCC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCC1	REAL250004884429	0	37	-1.0	-48.69	307.27	2.62	-46.07
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884430	0	31	-1.0	-50.57	290.09	0.99	-49.58
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884431	0	31	-1.0	-49.40	290.24	1.02	-48.38
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884432	0	29	-1.0	-50.34	279.16	1.84	-48.50
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2CCC(C2)C1	REAL250004884433	0	35	-1.0	-44.94	269.30	2.17	-42.77
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884434	0	30	-1.0	-44.04	275.33	0.11	-43.93
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884435	0	31	-1.0	-50.36	279.80	1.53	-48.83
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)OC=N1	REAL250004884436	0	30	-1.0	-50.44	283.16	-2.13	-52.57
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004884437	0	30	-1.0	-56.15	278.54	0.52	-55.63
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004884438	0	31	-1.0	-48.26	284.97	-0.64	-48.90
C=CC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CCOCC1	REAL250004884439	0	36	-1.0	-46.31	295.56	0.18	-46.13
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C2C=CNC2=CN=C1	REAL250004884440	0	28	-1.0	-59.08	268.85	-0.64	-59.72
CC1(C)CCC(C)(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004884441	0	40	-1.0	-51.44	316.95	2.55	-48.89
CC12CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(C1)CO2	REAL250004884442	0	30	-1.0	-47.86	273.43	-0.83	-48.69
O=C([N-]S(=O)(=O)C1=COC=C1)C12CC(CO1)CCC2	REAL250004884443	0	33	-1.0	-53.03	279.68	-0.11	-53.14
O=C([N-]S(=O)(=O)C1=COC=C1)C12CC(C1)CO2	REAL250004884444	0	27	-1.0	-52.69	251.59	-1.31	-54.00
CC(=O)CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004884445	0	36	-1.0	-61.27	308.90	2.04	-59.23
O=C([N-]S(=O)(=O)C1=COC=C1)C(C1CC1)C1CCCO1	REAL250004884446	0	36	-1.0	-46.13	309.34	1.55	-44.58
N#CC1CCCC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884447	0	35	-1.0	-47.81	307.45	2.31	-45.50
O=C(CCC1=NC=C(F)C=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884448	0	29	-1.0	-48.45	285.25	-0.20	-48.65
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1CC=CCC1	REAL250004884449	0	29	-1.0	-48.81	261.43	1.19	-47.62
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884450	0	27	-1.0	-48.56	258.07	-0.10	-48.66
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC2=CN=NN21	REAL250004884451	0	27	-1.0	-59.91	265.14	-0.21	-60.12
C#CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004884452	0	33	-1.0	-51.32	291.91	2.79	-48.53
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C(F)F)CCCO1	REAL250004884453	0	29	-1.0	-47.92	274.37	-0.86	-48.78
O=C([N-]S(=O)(=O)C1=COC=C1)C1(N2C=NC=N2)CC1	REAL250004884454	0	28	-1.0	-45.16	271.13	1.82	-43.34
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884455	0	31	-1.0	-54.21	292.40	1.26	-52.95
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884456	0	28	-1.0	-51.46	273.58	1.42	-50.04
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884457	0	34	-1.0	-49.76	295.98	2.00	-47.76
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NNC1=O	REAL250004884458	0	27	-1.0	-44.69	265.58	-2.81	-47.50
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C2C=CC=CN2N=N1	REAL250004884459	0	27	-1.0	-62.29	267.02	-0.64	-62.93
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CC1C	REAL250004884460	0	40	-1.0	-48.65	325.31	3.12	-45.53
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884461	0	26	-1.0	-47.32	257.08	-0.26	-47.58
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884462	0	28	-1.0	-41.86	264.90	0.14	-41.72
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884463	0	29	-1.0	-51.37	277.38	2.25	-49.12
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1C	REAL250004884464	0	31	-1.0	-47.75	286.43	1.18	-46.57
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CSC2=CN=CN21	REAL250004884465	0	25	-1.0	-45.16	260.33	1.45	-43.71
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884466	0	28	-1.0	-43.15	277.25	0.31	-42.84
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004884467	0	33	-1.0	-51.17	305.93	-1.28	-52.45
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC2=CC=CC=C2C1	REAL250004884468	0	30	-1.0	-52.08	284.35	2.80	-49.28
COCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC=CCC1	REAL250004884469	0	36	-1.0	-52.97	310.51	0.66	-52.31
CC12CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(C1)OC2	REAL250004884470	0	30	-1.0	-52.38	273.60	-0.82	-53.20
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2CC2)CCCO1	REAL250004884471	0	33	-1.0	-51.38	290.32	0.80	-50.58
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884472	0	28	-1.0	-49.45	260.43	0.68	-48.77
CN1C=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1=O	REAL250004884473	0	27	-1.0	-65.28	263.23	-0.03	-65.31
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884474	0	40	-1.0	-49.18	332.66	3.23	-45.95
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884475	0	37	-1.0	-48.95	311.72	2.41	-46.54
CC1CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004884476	0	29	-1.0	-53.07	264.70	0.11	-52.96
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=C2N=CC=CN12	REAL250004884477	0	27	-1.0	-54.76	265.18	2.29	-52.47
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C1=COC=C1)C2	REAL250004884478	0	33	-1.0	-47.44	289.43	0.17	-47.27
O=C([N-]S(=O)(=O)C1=COC=C1)C12COC(C=CC1)C2	REAL250004884479	0	31	-1.0	-48.27	274.37	-0.38	-48.65
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C(C2CCC2)ON=C1	REAL250004884480	0	31	-1.0	-46.66	288.54	1.43	-45.23
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884481	0	27	-1.0	-53.79	272.32	2.33	-51.46
C[C@@H](C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=C(F)C=C1	REAL250004884482	0	31	-1.0	-47.05	290.77	2.33	-44.72
O=C([N-]S(=O)(=O)C1=COC=C1)C12COC(C1)CCC2	REAL250004884483	0	33	-1.0	-48.92	278.77	-0.30	-49.22
O=C([N-]S(=O)(=O)C1=COC=C1)C12CCC(CO1)C2	REAL250004884484	0	30	-1.0	-53.29	267.75	-0.75	-54.04
CC12CCC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(CO1)C2	REAL250004884485	0	33	-1.0	-48.80	289.13	-0.22	-49.02
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(CC2F)C1	REAL250004884486	0	29	-1.0	-48.89	273.32	1.52	-47.37
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NN2CC(F)CC2=C1	REAL250004884487	0	29	-1.0	-62.86	279.24	-0.28	-63.14
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884488	0	29	-1.0	-46.56	273.31	0.95	-45.61
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884490	0	34	-1.0	-50.36	305.77	2.93	-47.43
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004884491	0	31	-1.0	-46.83	288.43	-1.44	-48.27
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884492	0	32	-1.0	-48.83	279.30	1.95	-46.88
N#CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC2C=CC1C2	REAL250004884493	0	31	-1.0	-46.70	282.58	1.54	-45.16
COCCOCC=CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884494	0	33	-1.0	-53.75	309.85	-1.36	-55.11
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004884495	0	32	-1.0	-49.02	282.36	1.81	-47.21
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)C	REAL250004884496	0	36	-1.0	-48.42	295.64	1.74	-46.68
CC1=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)SC=C1	REAL250004884497	0	28	-1.0	-48.82	276.82	1.43	-47.39
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1=COC=C1	REAL250004884498	0	29	-1.0	-49.67	261.04	1.47	-48.20
CCC(C(=O)[N-]S(=O)(=O)C1=COC=C1)N1C=NC=N1	REAL250004884499	0	30	-1.0	-42.88	275.92	1.93	-40.95
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C(C)=C1C	REAL250004884500	0	34	-1.0	-54.26	309.05	0.78	-53.48
C#CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCOC1	REAL250004884501	0	31	-1.0	-48.58	283.13	0.12	-48.46
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884502	0	30	-1.0	-51.94	277.60	-0.39	-52.33
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884503	0	29	-1.0	-50.58	277.29	1.56	-49.02
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN2N=CC=C2C=C1	REAL250004884504	0	28	-1.0	-50.30	272.21	0.93	-49.37
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCC2=NN=CN21	REAL250004884505	0	31	-1.0	-48.32	279.36	2.01	-46.31
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884506	0	32	-1.0	-48.99	286.12	0.07	-48.92
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884507	0	29	-1.0	-48.64	263.47	1.27	-47.37
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=NC2=C1CCC2	REAL250004884508	0	31	-1.0	-50.77	282.91	1.20	-49.57
COC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CN=C1	REAL250004884509	0	31	-1.0	-53.09	294.68	0.11	-52.98
O=C(CCC1=CC=CC(=O)N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884510	0	31	-1.0	-49.68	293.49	-0.67	-50.35
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884511	0	31	-1.0	-52.33	293.27	2.13	-50.20
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCOC(=O)CC1	REAL250004884512	0	31	-1.0	-50.37	277.59	0.51	-49.86
O=C(CCCCCF)[N-]S(=O)(=O)C1=COC=C1	REAL250004884513	0	30	-1.0	-48.90	278.52	1.22	-47.68
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1C	REAL250004884514	0	30	-1.0	-54.48	282.84	-1.28	-55.76
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC(=O)CO1	REAL250004884515	0	25	-1.0	-49.43	246.33	-1.60	-51.03
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CN(C)C1=O	REAL250004884516	0	31	-1.0	-47.25	290.52	0.60	-46.65
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884517	0	26	-1.0	-49.88	257.40	-1.87	-51.75
O=C(CC1CC(C(F)F)C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884518	0	31	-1.0	-48.10	287.05	1.66	-46.44
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884519	0	27	-1.0	-49.67	261.82	-1.94	-51.61
O=C([N-]S(=O)(=O)C1=COC=C1)[C@]12C[C@H]1[C@H](F)C2	REAL250004884520	0	26	-1.0	-52.95	253.00	0.82	-52.13
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NC=C(F)C=N1	REAL250004884521	0	23	-1.0	-51.70	242.97	-1.49	-53.19
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=NN1CC1CC1	REAL250004884522	0	32	-1.0	-47.37	289.97	1.90	-45.47
CC1(C)COCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884523	0	35	-1.0	-47.41	288.24	-0.08	-47.49
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC2=NN=CN21	REAL250004884524	0	27	-1.0	-48.36	262.43	2.43	-45.93
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC(F)(F)CO1	REAL250004884525	0	29	-1.0	-50.51	273.81	0.31	-50.20
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004884526	0	26	-1.0	-50.29	259.75	-2.22	-52.51
CC12CCC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(CC1)OC2	REAL250004884527	0	36	-1.0	-53.36	302.24	0.50	-52.86
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C2C=COC2=C1	REAL250004884528	0	28	-1.0	-53.92	272.25	1.49	-52.43
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884529	0	31	-1.0	-67.24	287.16	-0.47	-67.71
CCN1N=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1C	REAL250004884530	0	31	-1.0	-60.11	290.07	0.15	-59.96
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884531	0	32	-1.0	-48.89	281.21	2.15	-46.74
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884532	0	32	-1.0	-53.38	291.59	2.71	-50.67
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CCCOC1	REAL250004884533	0	27	-1.0	-50.14	252.13	-1.04	-51.18
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN2N=NC=C2C=C1	REAL250004884534	0	27	-1.0	-48.51	266.90	-0.36	-48.87
O=C(CCNC1=CN=CN=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884535	0	31	-1.0	-47.12	292.36	-1.28	-48.40
O=C(CC1CC2(CCC2)C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884536	0	35	-1.0	-49.14	304.21	2.67	-46.47
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC2=CC=NN2C1	REAL250004884537	0	32	-1.0	-48.10	288.92	0.30	-47.80
CN1C=C(OCC(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004884538	0	29	-1.0	-52.39	281.16	-0.57	-52.96
C=CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004884539	0	29	-1.0	-51.37	262.55	1.33	-50.04
O=C([N-]S(=O)(=O)C1=COC=C1)C12CCC(C1)OC2	REAL250004884540	0	30	-1.0	-48.71	267.33	-0.83	-49.54
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884541	0	37	-1.0	-50.76	306.14	2.34	-48.42
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=COC=C3)C[C@H]12	REAL250004884542	0	29	-1.0	-51.42	266.06	1.34	-50.08
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884543	0	28	-1.0	-49.12	272.42	0.51	-48.61
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC(=O)CC12CCC2	REAL250004884544	0	34	-1.0	-46.78	295.10	1.38	-45.40
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2=CC=CN=C2C1	REAL250004884545	0	31	-1.0	-49.72	284.60	1.02	-48.70
O=C([N-]S(=O)(=O)C1=COC=C1)C1COC(=O)O1	REAL250004884546	0	23	-1.0	-48.47	236.02	-0.81	-49.28
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCOC1	REAL250004884547	0	32	-1.0	-49.24	279.81	-0.66	-49.90
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004884548	0	29	-1.0	-49.97	260.43	1.29	-48.68
O=C([N-]S(=O)(=O)C1=COC=C1)C1COC2COCC21	REAL250004884549	0	31	-1.0	-45.12	269.64	-2.62	-47.74
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884550	0	27	-1.0	-56.07	262.41	-0.09	-56.16
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884551	0	32	-1.0	-53.82	277.90	0.19	-53.63
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NN1C	REAL250004884552	0	28	-1.0	-59.76	268.26	-0.73	-60.49
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C2	REAL250004884553	0	33	-1.0	-48.93	296.57	2.43	-46.50
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC2C1C2(F)F	REAL250004884554	0	29	-1.0	-47.89	272.68	1.47	-46.42
O=C(CC12CCC(CC1)C2)[N-]S(=O)(=O)C1=COC=C1	REAL250004884555	0	35	-1.0	-49.78	290.89	2.32	-47.46
CCCOCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884556	0	34	-1.0	-49.21	305.96	0.36	-48.85
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN2C=NN=C2C=N1	REAL250004884557	0	26	-1.0	-48.00	261.84	0.51	-47.49
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884558	0	39	-1.0	-47.94	312.67	2.25	-45.69
COC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C2	REAL250004884559	0	36	-1.0	-49.04	316.46	0.86	-48.18
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=COC=C3)C[C@@H]12	REAL250004884560	0	30	-1.0	-55.05	279.80	-0.29	-55.34
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CO1	REAL250004884561	0	35	-1.0	-47.69	295.38	0.07	-47.62
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1C(F)(F)F	REAL250004884562	0	28	-1.0	-45.08	270.23	1.06	-44.02
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCCC12CCC2	REAL250004884563	0	38	-1.0	-51.14	305.52	2.96	-48.18
CC12CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(CO1)CCC2	REAL250004884564	0	36	-1.0	-48.69	300.13	0.30	-48.39
O=C([N-]S(=O)(=O)C1=COC=C1)C12CCCC1C2(F)F	REAL250004884565	0	29	-1.0	-50.47	274.36	1.42	-49.05
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C(C2CC2)C=CO1	REAL250004884566	0	29	-1.0	-55.21	275.17	1.18	-54.03
CC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CCCO1	REAL250004884567	0	32	-1.0	-52.68	278.59	0.54	-52.14
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004884568	0	31	-1.0	-54.93	293.08	-1.27	-56.20
O=C([N-]S(=O)(=O)C1=COC=C1)C1C2C3CC1C(=O)C32	REAL250004884569	0	29	-1.0	-46.20	268.94	0.82	-45.38
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CN2N=NC=C12	REAL250004884570	0	27	-1.0	-51.22	265.04	-0.13	-51.35
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884571	0	32	-1.0	-48.95	287.64	2.21	-46.74
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884572	0	31	-1.0	-50.63	289.64	-0.17	-50.80
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884573	0	36	-1.0	-49.42	302.74	2.05	-47.37
O=C([N-]S(=O)(=O)C1=COC=C1)C12CCC(F)(CC1)C2	REAL250004884574	0	32	-1.0	-48.59	282.63	1.60	-46.99
CC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)CC(F)(F)F	REAL250004884575	0	30	-1.0	-47.88	280.11	1.11	-46.77
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884576	0	35	-1.0	-51.14	305.87	2.57	-48.57
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCC12CCC2	REAL250004884577	0	35	-1.0	-52.00	294.77	2.25	-49.75
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1CC1(F)F	REAL250004884578	0	22	-1.0	-48.22	229.44	-0.27	-48.49
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)CN12	REAL250004884579	0	31	-1.0	-46.21	286.28	1.17	-45.04
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1CC1(F)F	REAL250004884580	0	22	-1.0	-48.18	229.45	-0.27	-48.45
CC12CC(CC(=O)[N-]S(=O)(=O)C3=COC=C3)(C1)CO2	REAL250004884581	0	33	-1.0	-50.48	290.14	-0.06	-50.54
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CN=C2C=CC=CN12	REAL250004884582	0	28	-1.0	-55.64	269.46	1.72	-53.92
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004884583	0	38	-1.0	-51.33	304.86	2.68	-48.65
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=COC=C3)C[C@@H]12	REAL250004884584	0	29	-1.0	-52.10	267.36	1.37	-50.73
O=C(CCC12CCC(CC1)C2)[N-]S(=O)(=O)C1=COC=C1	REAL250004884585	0	38	-1.0	-48.25	316.03	3.04	-45.21
O=C(CC12CC(C1)C(=O)NC2)[N-]S(=O)(=O)C1=COC=C1	REAL250004884586	0	33	-1.0	-48.64	290.48	-1.76	-50.40
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1C#N	REAL250004884587	0	28	-1.0	-44.46	280.25	0.23	-44.23
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1CCC(=O)O1	REAL250004884588	0	25	-1.0	-53.93	245.81	0.10	-53.83
O=C([N-]S(=O)(=O)C1=COC=C1)C(F)C1CCC1	REAL250004884589	0	28	-1.0	-47.19	257.52	0.81	-46.38
O=C([N-]S(=O)(=O)C1=COC=C1)C(F)C1CCOC1	REAL250004884590	0	29	-1.0	-46.45	265.81	-1.15	-47.60
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004884591	0	35	-1.0	-53.50	301.83	1.35	-52.15
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(CCC2)CO1	REAL250004884592	0	33	-1.0	-53.07	290.17	1.10	-51.97
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(CC(F)C2)C1	REAL250004884593	0	32	-1.0	-51.32	289.65	1.99	-49.33
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC2=CN=NN2C=C1	REAL250004884594	0	27	-1.0	-45.93	266.49	-0.29	-46.22
O=C([N-]S(=O)(=O)C1=COC=C1)C12CC(C1)OC2	REAL250004884595	0	27	-1.0	-47.89	251.64	-1.46	-49.35
O=C(CC1CC2(CCC2)CO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884596	0	36	-1.0	-53.03	310.87	1.41	-51.62
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C(CCF)C=C1	REAL250004884597	0	31	-1.0	-51.66	294.54	2.73	-48.93
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2=CSC=C2C1	REAL250004884598	0	29	-1.0	-47.45	279.88	1.75	-45.70
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004884599	0	40	-1.0	-49.14	310.18	2.58	-46.56
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004884600	0	40	-1.0	-50.70	318.98	2.86	-47.84
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884601	0	27	-1.0	-52.51	265.72	-2.57	-55.08
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884602	0	28	-1.0	-48.41	271.43	1.08	-47.33
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884603	0	32	-1.0	-45.86	284.80	-2.23	-48.09
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884604	0	34	-1.0	-50.15	293.68	1.81	-48.34
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884605	0	29	-1.0	-48.94	258.08	-1.29	-50.23
CC1(C)CC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CO1	REAL250004884606	0	35	-1.0	-48.93	303.21	0.31	-48.62
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCCC(=O)C1	REAL250004884607	0	33	-1.0	-48.74	283.75	0.89	-47.85
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884608	0	30	-1.0	-46.89	285.09	-0.89	-47.78
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC2(CCC2)O1	REAL250004884609	0	33	-1.0	-54.05	291.67	1.30	-52.75
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004884610	0	37	-1.0	-48.98	300.25	2.33	-46.65
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C2CCC2=C1	REAL250004884611	0	29	-1.0	-54.79	272.74	2.52	-52.27
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@@H]1C(F)F	REAL250004884612	0	25	-1.0	-47.93	244.96	0.52	-47.41
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NC2=NC=CN2C=C1	REAL250004884613	0	27	-1.0	-59.08	267.47	2.14	-56.94
CC1=NNC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1Cl	REAL250004884614	0	25	-1.0	-45.21	263.04	-1.46	-46.67
N#CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC(=O)C1	REAL250004884615	0	25	-1.0	-46.85	256.18	-0.71	-47.56
CC12CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(C1)CCO2	REAL250004884616	0	33	-1.0	-48.95	286.03	-0.13	-49.08
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884617	0	31	-1.0	-49.58	283.45	0.82	-48.76
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884618	0	30	-1.0	-51.61	273.74	0.48	-51.13
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC(C2CCC2)C1	REAL250004884619	0	35	-1.0	-50.96	302.45	2.70	-48.26
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCC2(CCC2)C1	REAL250004884620	0	38	-1.0	-50.34	313.46	2.94	-47.40
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CCCC1	REAL250004884621	0	32	-1.0	-49.51	277.71	1.66	-47.85
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC2=C1COC2	REAL250004884622	0	30	-1.0	-53.31	278.54	0.44	-52.87
CC1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCS1	REAL250004884623	0	32	-1.0	-46.63	289.91	1.72	-44.91
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2CCC2)CC1	REAL250004884624	0	32	-1.0	-51.95	280.04	2.01	-49.94
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2=CC=NC=C2)CC1	REAL250004884625	0	31	-1.0	-49.51	283.77	1.79	-47.72
COC12CCC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(CC1)C2	REAL250004884626	0	36	-1.0	-50.88	307.31	0.36	-50.52
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884627	0	30	-1.0	-47.91	272.97	0.84	-47.07
COC1CC(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884628	0	35	-1.0	-49.97	310.64	0.55	-49.42
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NO1	REAL250004884629	0	30	-1.0	-54.01	282.58	0.51	-53.50
O=C([N-]S(=O)(=O)C1=COC=C1)C1(F)CC2(CCC2)C1	REAL250004884630	0	32	-1.0	-48.14	289.46	1.93	-46.21
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NNC=C1C1CCC1	REAL250004884631	0	32	-1.0	-48.44	290.78	0.10	-48.34
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C(C2CCC2)C=NN1	REAL250004884631	1	32	-1.0	-48.44	290.78	0.10	-48.34
O=C([N-]S(=O)(=O)C1=COC=C1)[C@]12COC[C@H]1C2(F)F	REAL250004884632	0	27	-1.0	-48.06	265.30	-1.15	-49.21
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884633	0	24	-1.0	-52.96	242.41	0.61	-52.35
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884634	0	32	-1.0	-51.65	286.72	-2.75	-54.40
CCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CS1	REAL250004884635	0	28	-1.0	-51.21	274.62	1.55	-49.66
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884636	0	34	0.0	-57.05	292.69	1.21	-55.84
CCCCN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004884637	0	33	-1.0	-52.95	309.00	-0.27	-53.22
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NN1C	REAL250004884638	0	34	-1.0	-59.02	311.79	0.80	-58.22
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004884639	0	34	-1.0	-47.57	308.88	1.40	-46.17
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NO1	REAL250004884640	0	33	-1.0	-52.73	305.31	1.21	-51.52
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884641	0	31	-1.0	-53.84	293.15	1.31	-52.53
O=C([N-]S(=O)(=O)C1=COC=C1)C(F)C1CCOCC1	REAL250004884642	0	32	-1.0	-47.44	287.38	-0.45	-47.89
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884643	0	30	-1.0	-50.40	268.78	0.51	-49.89
N#CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC2CC2C1	REAL250004884644	0	30	-1.0	-45.23	280.55	1.44	-43.79
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884645	0	36	-1.0	-47.36	310.35	0.83	-46.53
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884646	0	32	-1.0	-45.80	285.97	-2.41	-48.21
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004884647	0	30	-1.0	-49.54	274.63	-2.26	-51.80
CC1CC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C(C)O1	REAL250004884648	0	35	-1.0	-47.16	298.32	0.18	-46.98
O=C([N-]S(=O)(=O)C1=COC=C1)C1=COC(Cl)=C1	REAL250004884649	0	22	-1.0	-47.25	244.86	-0.34	-47.59
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)SC(F)=C1	REAL250004884650	0	25	-1.0	-45.47	259.57	0.88	-44.59
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)[C@@H]1C(F)F	REAL250004884651	0	31	-1.0	-46.89	277.30	1.36	-45.53
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC(C2CC2)=CC=N1	REAL250004884652	0	31	-1.0	-55.88	290.36	1.34	-54.54
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(C)=N1	REAL250004884653	0	30	-1.0	-44.05	283.56	-3.50	-47.55
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884654	0	33	-1.0	-47.50	300.23	1.24	-46.26
O=C([N-]S(=O)(=O)C1=COC=C1)C1C2C3CC1CC32	REAL250004884655	0	30	-1.0	-51.61	265.00	1.69	-49.92
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC(N2C=CN=C2)C1	REAL250004884656	0	32	-1.0	-48.80	289.63	1.91	-46.89
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCN2C=NN=C12	REAL250004884657	0	31	-1.0	-60.25	281.90	1.86	-58.39
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004884658	0	29	-1.0	-50.14	269.43	1.46	-48.68
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CN1C	REAL250004884659	0	29	-1.0	-59.40	273.42	1.13	-58.27
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(F)=C1	REAL250004884660	0	31	-1.0	-55.84	292.51	2.67	-53.17
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004884661	0	34	0.0	-65.19	309.91	1.41	-63.78
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884662	0	37	0.0	-51.51	306.20	1.73	-49.78
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004884662	1	37	0.0	-51.51	306.20	1.73	-49.78
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004884663	0	32	-1.0	-51.00	295.35	3.10	-47.90
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004884664	0	24	-1.0	-49.82	244.20	-3.51	-53.33
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004884665	0	31	-1.0	-50.64	284.49	2.63	-48.01
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004884666	0	29	-1.0	-47.55	273.34	-0.15	-47.70
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004884667	0	27	-1.0	-50.06	260.79	-0.48	-50.54
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004884668	0	27	-1.0	-47.13	251.24	0.02	-47.11
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004884669	0	30	-1.0	-50.43	278.38	1.63	-48.80
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884670	0	32	-1.0	-45.37	278.96	0.60	-44.77
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884671	0	35	-1.0	-45.70	305.23	1.56	-44.14
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)C=CO1	REAL250004884672	0	30	-1.0	-49.08	279.11	0.32	-48.76
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004884673	0	34	-1.0	-47.71	296.09	1.77	-45.94
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004884674	0	27	-1.0	-50.07	261.11	-0.48	-50.55
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004884675	0	30	-1.0	-47.04	267.46	0.52	-46.52
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004884676	0	33	-1.0	-47.10	283.79	1.11	-45.99
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884677	0	35	-1.0	-44.25	293.93	1.12	-43.13
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884678	0	30	-1.0	-48.21	275.31	-0.42	-48.63
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884679	0	30	-1.0	-47.83	270.07	0.54	-47.29
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884680	0	35	-1.0	-45.81	301.30	1.29	-44.52
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)C=N1	REAL250004884681	0	30	-1.0	-49.25	282.77	-0.70	-49.95
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004884682	0	34	-1.0	-46.46	294.75	1.67	-44.79
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884683	0	31	-1.0	-50.14	282.44	1.47	-48.67
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884684	0	30	-1.0	-47.87	282.35	0.25	-47.62
COCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884685	0	33	-1.0	-47.28	295.91	-0.93	-48.21
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884686	0	33	-1.0	-48.75	295.54	0.27	-48.48
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884687	0	31	-1.0	-54.72	283.72	0.09	-54.63
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884688	0	30	-1.0	-47.72	272.63	0.69	-47.03
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884689	0	35	-1.0	-45.43	295.14	1.78	-43.65
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)O1	REAL250004884690	0	30	-1.0	-50.83	282.70	0.34	-50.49
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)OC=C1	REAL250004884691	0	30	-1.0	-50.43	278.68	0.20	-50.23
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884692	0	27	-1.0	-46.72	263.80	-0.34	-47.06
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884693	0	32	-1.0	-46.24	279.41	0.53	-45.71
CSCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884694	0	30	-1.0	-43.76	285.47	0.47	-43.29
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884695	0	32	-1.0	-46.48	281.17	0.43	-46.05
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884696	0	29	-1.0	-45.68	261.28	-0.10	-45.78
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884697	0	32	-1.0	-45.68	283.73	0.78	-44.90
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884698	0	29	-1.0	-45.67	262.24	0.00	-45.67
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004884699	0	30	-1.0	-46.14	271.67	0.77	-45.37
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N)C1CC1	REAL250004884700	0	34	-1.0	-47.84	297.66	1.98	-45.86
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004884701	0	34	-1.0	-49.35	296.17	1.84	-47.51
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884702	0	30	-1.0	-48.33	273.68	-0.69	-49.02
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884703	0	30	-1.0	-48.33	273.68	-0.69	-49.02
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884704	0	33	-1.0	-48.52	295.58	0.32	-48.20
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884705	0	33	-1.0	-48.14	296.81	0.38	-47.76
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884706	0	33	-1.0	-47.37	294.83	0.17	-47.20
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884707	0	30	-1.0	-44.65	277.30	-0.22	-44.87
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884708	0	35	-1.0	-47.22	295.39	0.92	-46.30
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884709	0	33	-1.0	-47.72	293.55	-0.14	-47.86
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884710	0	33	-1.0	-48.65	291.75	1.43	-47.22
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)N=CO1	REAL250004884711	0	29	-1.0	-51.27	273.61	-3.14	-54.41
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004884712	0	26	-1.0	-51.19	255.62	-3.96	-55.15
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884713	0	33	-1.0	-44.03	294.12	-1.01	-45.04
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884714	0	31	-1.0	-48.39	288.22	0.15	-48.24
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884715	0	30	-1.0	-45.35	275.05	0.56	-44.79
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004884716	0	33	-1.0	-45.69	293.85	1.56	-44.13
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884717	0	35	-1.0	-45.67	295.30	1.09	-44.58
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884718	0	33	-1.0	-49.49	287.18	-0.24	-49.73
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884719	0	35	-1.0	-46.45	300.91	1.29	-45.16
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004884720	0	31	-1.0	-46.48	276.31	1.02	-45.46
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004884721	0	33	-1.0	-46.46	288.64	1.30	-45.16
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884722	0	30	-1.0	-47.89	275.41	0.61	-47.28
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)CC1	REAL250004884723	0	33	-1.0	-48.57	293.64	1.19	-47.38
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004884724	0	29	-1.0	-48.09	268.49	-0.90	-48.99
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N)C1CC1	REAL250004884725	0	33	-1.0	-46.84	290.58	1.33	-45.51
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884726	0	33	-1.0	-43.98	296.26	-0.73	-44.71
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)CCC1	REAL250004884727	0	33	-1.0	-47.88	286.09	1.04	-46.84
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884728	0	33	-1.0	-45.68	296.55	1.34	-44.34
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004884729	0	31	-1.0	-49.50	278.78	1.12	-48.38
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)=C1	REAL250004884730	0	31	-1.0	-55.08	287.54	1.13	-53.95
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004884731	0	31	-1.0	-49.44	279.91	1.23	-48.21
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884732	0	30	-1.0	-48.83	271.17	0.61	-48.22
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004884733	0	34	-1.0	-48.38	298.56	1.95	-46.43
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)C1	REAL250004884734	0	33	-1.0	-47.02	287.20	1.12	-45.90
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)CC1	REAL250004884735	0	30	-1.0	-47.66	270.95	0.69	-46.97
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884736	0	28	-1.0	-46.94	276.39	0.14	-46.80
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884737	0	33	-1.0	-47.09	287.86	1.23	-45.86
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004884738	0	30	-1.0	-48.00	281.50	0.35	-47.65
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)CCC1	REAL250004884739	0	34	-1.0	-49.48	295.74	1.82	-47.66
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884740	0	33	-1.0	-47.10	287.86	1.23	-45.87
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)COC1	REAL250004884741	0	31	-1.0	-43.47	277.97	-1.64	-45.11
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884742	0	34	-1.0	-45.76	311.02	2.08	-43.68
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)OC=N1	REAL250004884743	0	29	-1.0	-47.42	273.47	-3.16	-50.58
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004884744	0	28	-1.0	-42.56	268.28	-0.36	-42.92
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884745	0	34	-1.0	-48.11	311.34	2.25	-45.86
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004884746	0	34	-1.0	-47.31	294.35	1.68	-45.63
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884747	0	30	-1.0	-44.17	279.11	-3.07	-47.24
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884748	0	31	-1.0	-47.20	289.52	1.30	-45.90
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)CC1	REAL250004884749	0	33	-1.0	-45.87	291.66	1.27	-44.60
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884750	0	35	-1.0	-45.45	297.19	1.27	-44.18
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884751	0	30	-1.0	-47.73	272.63	0.68	-47.05
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)=CO1	REAL250004884752	0	30	-1.0	-50.26	283.02	0.35	-49.91
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004884753	0	30	-1.0	-53.37	279.80	-1.33	-54.70
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884754	0	32	-1.0	-46.07	288.00	0.53	-45.54
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004884755	0	30	-1.0	-47.48	281.49	0.18	-47.30
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884756	0	30	-1.0	-47.70	272.62	0.69	-47.01
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004884757	0	28	-1.0	-47.57	269.20	-0.47	-48.04
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004884758	0	30	-1.0	-45.67	273.92	0.55	-45.12
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884759	0	29	-1.0	-40.87	272.32	-1.63	-42.50
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884760	0	33	-1.0	-38.41	293.22	0.74	-37.67
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004884761	0	29	-1.0	-44.82	274.90	0.27	-44.55
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884762	0	33	-1.0	-46.98	290.78	1.45	-45.53
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004884763	0	27	-1.0	-46.35	265.06	-1.03	-47.38
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)=N1	REAL250004884764	0	29	-1.0	-48.67	277.11	-2.34	-51.01
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884765	0	33	-1.0	-47.83	294.03	1.45	-46.38
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004884766	0	27	-1.0	-45.56	264.25	0.17	-45.39
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884767	0	33	-1.0	-47.58	291.75	1.31	-46.27
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884768	0	33	-1.0	-46.09	289.92	0.83	-45.26
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004884769	0	34	-1.0	-48.05	304.93	2.26	-45.79
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884770	0	33	-1.0	-47.12	288.56	1.46	-45.66
N#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884771	0	30	-1.0	-49.32	283.09	0.52	-48.80
N#CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)CC1	REAL250004884772	0	31	-1.0	-53.70	288.72	0.86	-52.84
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)=N1	REAL250004884773	0	30	-1.0	-56.87	282.22	-0.72	-57.59
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884774	0	33	-1.0	-46.35	293.05	1.45	-44.90
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)N=N1	REAL250004884775	0	29	-1.0	-51.60	277.73	-2.20	-53.80
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884776	0	30	-1.0	-48.34	277.50	1.15	-47.19
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884777	0	34	-1.0	-45.53	304.63	1.51	-44.02
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004884778	0	31	-1.0	-48.23	283.70	1.49	-46.74
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)CC1F	REAL250004884779	0	30	-1.0	-51.61	275.64	0.79	-50.82
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004884780	0	27	-1.0	-45.54	257.92	0.06	-45.48
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)CC1	REAL250004884781	0	31	-1.0	-46.06	281.58	-0.80	-46.86
N#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884782	0	33	-1.0	-46.61	304.59	1.30	-45.31
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004884783	0	30	-1.0	-43.70	275.67	0.77	-42.93
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004884784	0	34	-1.0	-47.11	295.04	1.85	-45.26
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884785	0	33	-1.0	-47.72	296.91	1.39	-46.33
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884786	0	30	-1.0	-49.97	279.96	0.21	-49.76
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884787	0	29	-1.0	-41.38	267.26	0.01	-41.37
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004884788	0	34	-1.0	-46.92	295.16	1.85	-45.07
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004884789	0	34	-1.0	-47.63	299.40	1.88	-45.75
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884790	0	29	-1.0	-43.81	274.85	-0.42	-44.23
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004884791	0	28	-1.0	-51.73	269.24	-1.37	-53.10
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884792	0	31	-1.0	-48.86	287.68	-1.11	-49.97
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884793	0	29	-1.0	-52.40	274.09	-0.57	-52.97
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)=C1	REAL250004884794	0	30	-1.0	-50.26	282.68	0.22	-50.04
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)NC=N1	REAL250004884795	0	30	-1.0	-47.41	277.49	-0.42	-47.83
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004884796	0	31	-1.0	-49.03	285.67	0.36	-48.67
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004884797	0	34	-1.0	-47.48	295.42	2.24	-45.24
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004884798	0	28	-1.0	-56.42	269.83	-1.08	-57.50
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004884799	0	29	-1.0	-45.49	275.72	-0.38	-45.87
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004884800	0	34	-1.0	-49.52	296.58	1.80	-47.72
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)C=CCC1	REAL250004884801	0	34	-1.0	-46.81	296.19	1.53	-45.28
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)CC=CC1	REAL250004884802	0	34	-1.0	-46.78	295.72	1.54	-45.24
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004884803	0	30	-1.0	-45.73	274.10	0.60	-45.13
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004884804	0	30	-1.0	-47.94	279.22	0.82	-47.12
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884805	0	32	-1.0	-41.59	286.17	0.51	-41.08
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884806	0	28	-1.0	-42.27	272.24	0.44	-41.83
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884807	0	28	-1.0	-54.37	268.22	0.32	-54.05
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884808	0	33	-1.0	-45.45	296.69	1.23	-44.22
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N)=C1CC1	REAL250004884809	0	31	-1.0	-49.31	285.63	1.55	-47.76
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004884810	0	30	-1.0	-47.09	274.10	0.61	-46.48
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884811	0	29	-1.0	-44.70	268.71	0.04	-44.66
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884812	0	30	-1.0	-46.90	278.42	-3.94	-50.84
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004884813	0	27	-1.0	-42.97	258.05	0.11	-42.86
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004884814	0	31	-1.0	-48.12	286.30	1.42	-46.70
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884815	0	34	-1.0	-49.06	302.09	2.14	-46.92
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884816	0	30	-1.0	-47.73	272.63	0.68	-47.05
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004884817	0	34	-1.0	-46.61	294.74	1.65	-44.96
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884818	0	33	-1.0	-39.77	298.20	0.62	-39.15
CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884819	0	30	-1.0	-46.98	285.27	0.56	-46.42
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004884820	0	34	-1.0	-47.23	294.97	1.94	-45.29
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884821	0	34	-1.0	-48.24	310.59	2.04	-46.20
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004884822	0	34	-1.0	-46.51	296.78	1.75	-44.76
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)CCC1	REAL250004884823	0	34	-1.0	-48.50	293.70	1.86	-46.64
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC(F)=C3N)C[C@H]12	REAL250004884824	0	34	-1.0	-49.21	299.36	1.82	-47.39
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884825	0	30	-1.0	-48.30	273.67	-0.68	-48.98
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004884826	0	34	-1.0	-47.54	293.72	1.77	-45.77
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004884827	0	27	-1.0	-45.84	262.74	0.21	-45.63
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004884828	0	27	-1.0	-45.98	262.74	0.21	-45.77
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC(F)=C3N)C[C@@H]12	REAL250004884829	0	34	-1.0	-49.62	300.70	1.85	-47.77
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)[C@H]1C	REAL250004884830	0	33	-1.0	-46.42	280.89	1.24	-45.18
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004884831	0	29	-1.0	-50.87	275.71	1.09	-49.78
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884832	0	29	-1.0	-49.97	281.10	0.11	-49.86
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004884833	0	29	-1.0	-48.95	274.12	1.18	-47.77
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004884834	0	28	-1.0	-45.46	265.20	-4.41	-49.87
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004884835	0	34	-1.0	-48.14	302.73	1.95	-46.19
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)O1	REAL250004884836	0	29	-1.0	-47.64	277.49	-3.03	-50.67
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1=CC=CO1	REAL250004884837	0	34	-1.0	-53.92	311.29	3.96	-49.96
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1CC1	REAL250004884838	0	34	-1.0	-50.97	301.75	4.44	-46.53
CC(C)CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884839	0	39	-1.0	-49.02	329.46	4.98	-44.04
CCCCCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884840	0	42	-1.0	-49.28	355.73	5.98	-43.30
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1=COC=C1	REAL250004884841	0	34	-1.0	-54.89	311.61	3.95	-50.94
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1CCC1	REAL250004884842	0	37	-1.0	-51.24	317.43	4.92	-46.32
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1CCCC1	REAL250004884843	0	40	-1.0	-51.02	334.29	5.52	-45.50
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884844	0	42	-1.0	-47.81	344.43	5.45	-42.36
CCOCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884845	0	37	-1.0	-52.24	325.81	3.87	-48.37
CC(C)=CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884846	0	37	-1.0	-51.58	320.39	4.90	-46.68
CC(C)CCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884847	0	42	-1.0	-49.49	351.80	5.71	-43.78
COCCCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884848	0	40	-1.0	-51.19	346.41	3.49	-47.70
CCOC(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884849	0	40	-1.0	-53.00	346.04	4.58	-48.42
CC1CC1C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884850	0	37	-1.0	-51.64	323.13	5.11	-46.53
CCC(CC)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884851	0	42	-1.0	-49.66	346.04	6.18	-43.48
CSCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884852	0	34	-1.0	-50.57	314.30	4.08	-46.49
CCC(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884853	0	39	-1.0	-50.19	329.91	4.95	-45.24
CC(C)(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884854	0	39	-1.0	-50.42	331.66	4.86	-45.56
CC(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884855	0	36	-1.0	-49.57	311.78	4.32	-45.25
CCCCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884856	0	39	-1.0	-49.39	334.23	5.20	-44.19
CCCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884857	0	36	-1.0	-49.33	312.73	4.42	-44.91
O=C(CC1CC1)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884858	0	37	-1.0	-50.01	322.17	5.19	-44.82
COC(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884859	0	37	-1.0	-52.62	324.18	3.62	-49.00
COC(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884860	0	37	-1.0	-52.62	324.18	3.62	-49.00
CC(C)OCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884861	0	40	-1.0	-52.61	346.08	4.61	-48.00
CCCOCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884862	0	40	-1.0	-52.07	347.31	4.67	-47.40
CCC(OC)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884863	0	40	-1.0	-51.45	345.51	4.44	-47.01
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884864	0	42	-1.0	-51.36	345.89	5.35	-46.01
COC(C)CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884865	0	40	-1.0	-51.31	344.05	4.20	-47.11
CCC=C(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884866	0	40	-1.0	-52.87	342.25	5.85	-47.02
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1=COC=N1	REAL250004884867	0	33	-1.0	-54.59	306.12	0.47	-54.12
COCC(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884868	0	40	-1.0	-47.77	344.62	3.41	-44.36
C=CCOCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884869	0	38	-1.0	-52.51	338.71	4.45	-48.06
C=CCCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884870	0	37	-1.0	-49.05	325.54	4.98	-44.07
O=C(CCC1CC1)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884871	0	40	-1.0	-49.52	344.35	5.98	-43.54
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884872	0	42	-1.0	-49.48	345.80	5.48	-44.00
COC(C)(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884873	0	40	-1.0	-54.03	337.68	4.06	-49.97
CCCC(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884874	0	42	-1.0	-50.32	351.40	5.71	-44.61
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1CC=CC1	REAL250004884875	0	38	-1.0	-50.44	326.77	5.43	-45.01
O=C(CC1CCC1)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884876	0	40	-1.0	-50.23	339.14	5.72	-44.51
CCC=CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884877	0	37	-1.0	-51.83	325.91	5.03	-46.80
CCC1(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)CC1	REAL250004884878	0	40	-1.0	-52.65	344.29	5.64	-47.01
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1=COCC1	REAL250004884879	0	36	-1.0	-52.00	318.99	3.51	-48.49
CC(C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1)C1CC1	REAL250004884880	0	40	-1.0	-49.76	341.73	5.77	-43.99
CCOCCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884881	0	40	-1.0	-47.48	346.76	3.69	-43.79
CC1(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)CCC1	REAL250004884882	0	40	-1.0	-52.09	337.14	5.51	-46.58
C=CCCCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884883	0	40	-1.0	-49.31	347.04	5.76	-43.55
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1=CCCC1	REAL250004884884	0	38	-1.0	-53.63	329.27	5.56	-48.07
O=C(C=C1CCC1)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884885	0	38	-1.0	-53.31	330.41	5.64	-47.67
CC=C(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884886	0	37	-1.0	-53.06	321.66	5.03	-48.03
CC1CC(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)C1	REAL250004884887	0	40	-1.0	-51.23	338.96	5.59	-45.64
CC1(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)CC1	REAL250004884888	0	37	-1.0	-51.63	321.45	5.12	-46.51
CSC=CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884889	0	35	-1.0	-50.72	326.89	4.56	-46.16
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884890	0	40	-1.0	-50.88	338.36	5.59	-45.29
CC1(C)CC1C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884891	0	40	-1.0	-50.89	338.35	5.59	-45.30
CC1(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)COC1	REAL250004884892	0	38	-1.0	-52.79	328.20	2.76	-50.03
CC(=O)NCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884893	0	37	-1.0	-47.31	329.89	1.34	-45.97
C#CCCCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884894	0	38	-1.0	-51.02	340.01	5.72	-45.30
CC1(CC(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)CC1	REAL250004884895	0	40	-1.0	-49.56	342.17	5.66	-43.90
CCC(C)CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884896	0	42	-1.0	-49.09	347.69	5.65	-43.44
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884897	0	37	-1.0	-51.61	323.13	5.11	-46.50
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884898	0	37	-1.0	-51.62	323.13	5.11	-46.51
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1(F)CCC1	REAL250004884899	0	37	-1.0	-49.20	324.39	4.99	-44.21
CCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884900	0	33	-1.0	-48.95	291.23	3.65	-45.30
CC=C(CC)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884901	0	40	-1.0	-53.30	342.65	5.72	-47.58
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884902	0	40	-1.0	-51.67	344.53	5.88	-45.79
CCC(C)=CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884903	0	40	-1.0	-51.11	342.40	5.68	-45.43
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884904	0	40	-1.0	-50.22	340.42	5.26	-44.96
CCC1CC1C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884905	0	40	-1.0	-50.88	339.07	5.82	-45.06
N#CCCCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884906	0	37	-1.0	-53.13	333.59	4.94	-48.19
CC1CC1CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884907	0	40	-1.0	-50.19	343.55	5.86	-44.33
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1CC12CC2	REAL250004884908	0	38	-1.0	-52.06	334.20	5.91	-46.15
CC1(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)CC1F	REAL250004884909	0	37	-1.0	-55.76	326.14	5.21	-50.55
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1(F)CC1	REAL250004884910	0	34	-1.0	-48.79	308.42	4.49	-44.30
COC1(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)CC1	REAL250004884911	0	38	-1.0	-49.58	331.83	3.67	-45.91
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1(CF)CC1	REAL250004884912	0	37	-1.0	-47.55	326.18	5.20	-42.35
CCCC=CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884913	0	40	-1.0	-51.57	347.41	5.81	-45.76
CC(CF)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884914	0	36	-1.0	-44.93	317.57	4.43	-40.50
COCC=CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884915	0	38	-1.0	-52.88	338.17	3.31	-49.57
O=C(COC1CC1)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884916	0	38	-1.0	-53.28	336.18	4.66	-48.62
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1CCC1F	REAL250004884917	0	37	-1.0	-50.19	324.59	5.03	-45.16
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)[C@@H]1C[C@H]1CF	REAL250004884918	0	37	-1.0	-51.94	329.72	5.24	-46.70
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884919	0	35	-1.0	-45.87	322.75	4.86	-41.01
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884920	0	35	-1.0	-58.38	318.72	4.70	-53.68
C=C(C)CCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884921	0	40	-1.0	-49.12	346.89	5.63	-43.49
CC(C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1)=C1CC1	REAL250004884922	0	38	-1.0	-53.51	336.13	6.00	-47.51
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1CC(F)C1	REAL250004884923	0	37	-1.0	-51.33	324.60	5.04	-46.29
CCC(F)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884924	0	36	-1.0	-48.57	319.20	4.47	-44.10
NC(=O)CCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884925	0	37	-1.0	-50.04	328.92	0.48	-49.56
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1CC1F	REAL250004884926	0	34	-1.0	-55.12	307.95	4.50	-50.62
O=C(C=CC1CC1)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884927	0	38	-1.0	-52.09	336.80	5.84	-46.25
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884928	0	37	-1.0	-51.61	323.13	5.11	-46.50
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884929	0	37	-1.0	-52.66	324.18	3.62	-49.04
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)[C@H]1C	REAL250004884930	0	40	-1.0	-52.58	342.62	5.75	-46.83
C#CCOCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884931	0	36	-1.0	-54.26	331.60	4.41	-49.85
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004884932	0	36	-1.0	-52.63	324.62	5.56	-47.07
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)[C@H]1CC(=O)N1	REAL250004884933	0	35	-1.0	-49.06	316.19	0.37	-48.69
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CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=NC(=O)C2=C1	REAL250004884935	0	26	-1.0	-67.88	250.45	-1.65	-69.53
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=NC(=O)C2=C1	REAL250004884936	0	32	-1.0	-68.73	291.31	-0.18	-68.91
CCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=NC(=O)C2=C1	REAL250004884937	0	32	-1.0	-68.39	292.26	-0.07	-68.46
CCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=NC(=O)C2=C1	REAL250004884938	0	29	-1.0	-68.12	270.76	-0.83	-68.95
C=CCCCS(=O)(=O)[N-]C(=O)COCCCCCC	REAL250004884939	0	43	-1.0	-50.29	364.71	4.55	-45.74
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004884940	0	28	-1.0	-46.87	281.25	2.10	-44.77
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004884941	0	35	-1.0	-54.35	317.78	2.52	-51.83
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004884942	0	34	-1.0	-46.97	315.53	3.91	-43.06
C=CCCCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004884943	0	35	-1.0	-49.06	297.37	1.32	-47.74
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004884944	0	31	-1.0	-46.33	294.46	3.71	-42.62
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004884945	0	34	-1.0	-52.89	313.05	3.86	-49.03
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004884946	0	35	-1.0	-52.22	318.63	3.69	-48.53
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004884947	0	32	-1.0	-51.29	302.61	3.98	-47.31
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004884948	0	34	-1.0	-47.73	310.56	4.24	-43.49
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004884949	0	40	-1.0	-48.52	323.99	4.42	-44.10
C=CCCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1	REAL250004884950	0	38	-1.0	-51.68	334.48	4.64	-47.04
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004884951	0	31	-1.0	-45.17	294.60	3.72	-41.45
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC	REAL250004884952	0	38	-1.0	-53.10	332.47	3.53	-49.57
C=CCCCS(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004884953	0	33	-1.0	-55.43	308.03	1.53	-53.90
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004884954	0	34	-1.0	-51.73	312.94	4.00	-47.73
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004884955	0	37	-1.0	-49.34	325.56	4.85	-44.49
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004884956	0	34	-1.0	-49.61	308.47	4.30	-45.31
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(OC)=C1	REAL250004884957	0	38	-1.0	-52.96	331.30	3.62	-49.34
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004884958	0	34	-1.0	-47.42	308.87	0.32	-47.10
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CN1C	REAL250004884959	0	37	-1.0	-50.03	329.69	3.93	-46.10
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004884960	0	38	-1.0	-50.72	310.16	4.02	-46.70
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004884961	0	31	-1.0	-52.65	294.31	4.06	-48.59
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004884962	0	31	-1.0	-47.46	288.17	3.66	-43.80
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004884963	0	31	-1.0	-47.73	298.49	4.11	-43.62
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004884964	0	30	-1.0	-49.84	276.75	1.82	-48.02
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004884965	0	31	-1.0	-47.66	294.38	3.29	-44.37
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004884966	0	33	-1.0	-43.72	309.95	4.26	-39.46
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004884967	0	31	-1.0	-50.71	289.86	3.15	-47.56
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004884968	0	31	-1.0	-52.05	294.76	3.31	-48.74
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004884969	0	31	-1.0	-50.88	298.50	4.10	-46.78
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004884970	0	32	-1.0	-51.99	296.72	2.87	-49.12
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004884971	0	35	-1.0	-51.46	311.18	2.90	-48.56
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004884972	0	31	-1.0	-57.37	286.33	3.65	-53.72
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004884973	0	31	-1.0	-53.14	281.78	3.59	-49.55
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004884974	0	37	-1.0	-48.23	325.55	4.98	-43.25
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004884975	0	37	-1.0	-49.26	306.32	3.75	-45.51
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004884976	0	40	-1.0	-52.48	341.93	5.51	-46.97
C=CCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004884977	0	28	-1.0	-52.12	272.94	2.46	-49.66
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004884978	0	37	-1.0	-45.70	331.97	5.05	-40.65
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004884979	0	31	-1.0	-51.38	282.51	2.25	-49.13
C=CCCCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004884980	0	35	-1.0	-49.73	299.50	3.70	-46.03
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(COC)=C1	REAL250004884981	0	38	-1.0	-55.06	336.84	3.31	-51.75
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004884982	0	32	-1.0	-50.02	305.37	2.41	-47.61
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004884983	0	32	-1.0	-50.74	302.92	3.96	-46.78
C=CCCCS(=O)(=O)[N-]C(=O)C1C(C=C(C)C)C1(C)C	REAL250004884984	0	44	-1.0	-50.05	365.62	5.64	-44.41
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004884985	0	40	-1.0	-48.42	346.96	5.65	-42.77
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004884986	0	35	-1.0	-55.58	311.25	2.89	-52.69
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1	REAL250004884987	0	38	-1.0	-49.02	333.65	3.47	-45.55
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004884988	0	34	-1.0	-51.20	307.80	2.27	-48.93
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004884989	0	32	-1.0	-46.97	302.58	3.99	-42.98
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004884990	0	34	-1.0	-51.84	297.83	4.21	-47.63
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004884991	0	37	-1.0	-52.29	319.21	4.87	-47.42
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004884992	0	37	-1.0	-54.40	324.58	4.91	-49.49
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004884993	0	40	-1.0	-47.79	330.75	4.60	-43.19
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)C=C1	REAL250004884994	0	38	-1.0	-51.42	333.04	3.84	-47.58
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004884995	0	31	-1.0	-51.38	288.19	3.66	-47.72
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004884996	0	34	-1.0	-46.00	310.56	4.24	-41.76
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004884997	0	28	-1.0	-51.27	272.96	2.52	-48.75
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004884998	0	31	-1.0	-50.72	292.72	3.72	-47.00
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(C)=C1	REAL250004884999	0	40	-1.0	-50.33	342.57	5.38	-44.95
C=CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1C	REAL250004885000	0	40	-1.0	-52.88	346.04	2.96	-49.92
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004885001	0	34	-1.0	-51.98	301.72	1.73	-50.25
C=CCCCS(=O)(=O)[N-]C(=O)CCN1N=C(C)C=C1C	REAL250004885002	0	40	-1.0	-48.40	349.09	3.23	-45.17
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=NN1	REAL250004885003	0	37	-1.0	-46.58	327.79	1.99	-44.59
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004885004	0	33	-1.0	-56.15	299.22	2.30	-53.85
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004885005	0	33	-1.0	-65.60	305.48	2.43	-63.17
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1	REAL250004885006	0	37	-1.0	-52.83	324.66	5.03	-47.80
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004885007	0	37	-1.0	-52.06	319.20	4.89	-47.17
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004885008	0	34	-1.0	-52.08	309.57	4.21	-47.87
C=CCCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C	REAL250004885009	0	38	-1.0	-51.99	333.15	4.68	-47.31
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004885010	0	34	-1.0	-53.91	303.18	4.25	-49.66
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004885011	0	37	-1.0	-54.54	320.15	4.79	-49.75
C=CCCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1	REAL250004885012	0	38	-1.0	-52.67	330.93	4.53	-48.14
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=C1	REAL250004885013	0	38	-1.0	-51.15	333.66	3.47	-47.68
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004885014	0	43	-1.0	-47.86	346.33	5.15	-42.71
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004885015	0	33	-1.0	-50.01	306.87	1.94	-48.07
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004885016	0	31	-1.0	-51.53	286.18	1.29	-50.24
C=CCCCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004885017	0	35	-1.0	-48.76	298.16	3.62	-45.14
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004885018	0	34	-1.0	-51.78	304.42	3.08	-48.70
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004885019	0	38	-1.0	-51.83	331.62	5.21	-46.62
C=CCCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C)=C1	REAL250004885020	0	38	-1.0	-52.16	334.47	4.64	-47.52
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004885021	0	28	-1.0	-46.35	289.97	3.14	-43.21
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004885022	0	38	-1.0	-51.49	335.49	5.35	-46.14
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004885023	0	37	-1.0	-49.38	320.91	4.66	-44.72
C=CCCCS(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004885024	0	34	-1.0	-58.33	308.32	2.80	-55.53
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004885025	0	38	-1.0	-54.68	327.33	5.50	-49.18
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)C=C1	REAL250004885026	0	38	-1.0	-52.97	336.83	3.32	-49.65
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004885027	0	35	-1.0	-54.20	316.26	0.38	-53.82
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004885028	0	37	-1.0	-51.05	331.11	5.01	-46.04
C=CCCCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004885029	0	29	-1.0	-50.79	288.02	2.25	-48.54
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004885030	0	34	-1.0	-53.22	311.25	3.87	-49.35
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004885031	0	40	-1.0	-47.72	338.99	5.38	-42.34
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004885032	0	32	-1.0	-53.82	285.85	3.44	-50.38
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004885033	0	35	-1.0	-53.22	318.85	4.54	-48.68
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004885034	0	38	-1.0	-51.40	335.48	5.36	-46.04
C=CCCCS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004885035	0	32	-1.0	-44.19	293.64	-1.71	-45.90
C=CCCCS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004885036	0	31	-1.0	-50.01	285.75	2.19	-47.82
C=CCCCS(=O)(=O)[N-]C(=O)CCSCC	REAL250004885037	0	34	-1.0	-45.72	310.34	3.31	-42.41
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)O1	REAL250004885038	0	34	-1.0	-52.71	307.59	3.10	-49.61
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004885039	0	35	-1.0	-63.78	316.28	0.38	-63.40
C=CCCCS(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004885040	0	38	-1.0	-48.84	322.85	1.73	-47.11
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004885041	0	34	-1.0	-46.67	306.59	2.37	-44.30
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1COC	REAL250004885042	0	38	-1.0	-51.26	329.65	3.45	-47.81
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)N=C1	REAL250004885043	0	37	-1.0	-52.58	324.06	2.47	-50.11
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CCC)N(C)N=C1	REAL250004885044	0	40	-1.0	-53.00	345.55	3.24	-49.76
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=NN1	REAL250004885045	0	34	-1.0	-46.88	306.29	1.22	-45.66
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004885046	0	38	-1.0	-49.73	322.06	2.28	-47.45
C=CCCCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004885047	0	33	-1.0	-49.85	289.26	0.46	-49.39
C=CCCCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004885048	0	33	-1.0	-45.82	298.25	2.87	-42.95
C=CCCCS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004885049	0	41	-1.0	-51.11	340.61	4.07	-47.04
C=CCCCS(=O)(=O)[N-]C(=O)CCCOCC	REAL250004885050	0	37	-1.0	-49.42	321.16	1.99	-47.43
C=CCCCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004885051	0	37	-1.0	-46.16	319.94	1.97	-44.19
C=CCCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004885052	0	35	-1.0	-54.02	314.38	1.18	-52.84
C=CCCCS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004885053	0	32	-1.0	-57.70	287.12	2.04	-55.66
C=CCCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004885054	0	37	-1.0	-55.60	320.43	3.44	-52.16
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004885055	0	31	-1.0	-42.30	298.72	2.82	-39.48
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004885056	0	35	-1.0	-48.83	316.73	2.33	-46.50
C=CCCCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004885057	0	35	-1.0	-51.08	310.39	2.99	-48.09
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004885058	0	40	-1.0	-47.26	345.17	2.35	-44.91
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004885059	0	34	-1.0	-53.39	303.17	4.27	-49.12
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004885060	0	37	-1.0	-48.57	307.34	3.78	-44.79
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC	REAL250004885061	0	38	-1.0	-59.13	330.96	4.91	-54.22
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004885062	0	37	-1.0	-52.58	314.65	4.75	-47.83
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004885063	0	31	-1.0	-47.26	294.14	3.12	-44.14
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)CCCC	REAL250004885064	0	42	-1.0	-47.70	341.66	5.30	-42.40
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004885065	0	35	-1.0	-57.82	324.01	4.75	-53.07
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)C1=CC=CC=C1	REAL250004885066	0	40	-1.0	-50.00	340.64	5.37	-44.63
C=CCCCS(=O)(=O)[N-]C(=O)CCCCCC	REAL250004885067	0	39	-1.0	-47.46	330.13	4.30	-43.16
C=CCCCS(=O)(=O)[N-]C(=O)CCNC(=O)OCC	REAL250004885068	0	38	-1.0	-50.58	337.63	-0.16	-50.74
C=CCCCS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004885069	0	34	-1.0	-55.11	304.65	-0.48	-55.59
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004885070	0	35	-1.0	-53.81	300.24	2.20	-51.61
C=CCCCS(=O)(=O)[N-]C(=O)CSCCOC	REAL250004885071	0	35	-1.0	-47.45	322.34	1.59	-45.86
C=CCCCS(=O)(=O)[N-]C(=O)C1CC1OCC	REAL250004885072	0	35	-1.0	-47.70	310.23	1.87	-45.83
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004885073	0	32	-1.0	-44.10	288.16	2.19	-41.91
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1CC	REAL250004885074	0	35	-1.0	-43.95	306.96	2.87	-41.08
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C(C)C	REAL250004885075	0	38	-1.0	-45.68	331.11	3.43	-42.25
C=CCCCS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004885076	0	34	-1.0	-46.35	303.38	-0.29	-46.64
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004885077	0	31	-1.0	-52.91	286.11	2.32	-50.59
C=CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004885078	0	38	-1.0	-50.61	325.28	6.00	-44.61
C=CCCCS(=O)(=O)[N-]C(=O)CSCC=C	REAL250004885079	0	32	-1.0	-49.00	301.48	3.07	-45.93
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004885080	0	31	-1.0	-52.41	282.08	2.14	-50.27
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004885081	0	37	-1.0	-54.47	329.51	3.74	-50.73
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004885082	0	35	-1.0	-54.32	306.00	3.94	-50.38
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)O1	REAL250004885083	0	35	-1.0	-53.24	319.77	1.38	-51.86
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SC	REAL250004885084	0	35	-1.0	-55.21	317.49	4.55	-50.66
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004885085	0	34	-1.0	-48.44	304.21	4.28	-44.16
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004885086	0	36	-1.0	-52.06	317.66	3.44	-48.62
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004885087	0	35	-1.0	-47.18	314.76	1.98	-45.20
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004885088	0	45	-1.0	-47.84	352.18	4.77	-43.07
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004885089	0	38	-1.0	-58.43	326.16	4.05	-54.38
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004885090	0	34	-1.0	-47.85	306.30	3.09	-44.76
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004885091	0	34	-1.0	-47.28	315.78	4.07	-43.21
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)C=C1	REAL250004885092	0	35	-1.0	-50.79	321.82	4.59	-46.20
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004885093	0	33	-1.0	-47.08	302.94	2.35	-44.73
C=CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004885094	0	38	-1.0	-52.22	338.63	4.46	-47.76
C=CCCCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004885095	0	38	-1.0	-51.28	323.66	3.46	-47.82
C=CCCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)CC	REAL250004885096	0	37	-1.0	-46.05	323.67	0.53	-45.52
C=CCCCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004885097	0	34	-1.0	-47.35	306.54	2.16	-45.19
C=CCCCS(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O	REAL250004885098	0	35	-1.0	-44.59	318.50	-1.32	-45.91
C=CCCCS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004885099	0	34	-1.0	-56.39	301.73	1.26	-55.13
C=CCCCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004885100	0	34	-1.0	-49.40	306.94	3.14	-46.26
C=CCCCS(=O)(=O)[N-]C(=O)CSCCCC	REAL250004885101	0	37	-1.0	-48.61	331.67	4.09	-44.52
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004885102	0	31	-1.0	-52.24	292.73	3.72	-48.52
C=CCCCS(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004885103	0	34	-1.0	-52.86	312.90	0.91	-51.95
C=CCCCS(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004885104	0	37	-1.0	-56.51	329.36	3.25	-53.26
C=CCCCS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004885105	0	39	-1.0	-55.53	340.87	-1.70	-57.23
C=CCCCS(=O)(=O)[N-]C(=O)CCSC	REAL250004885106	0	31	-1.0	-45.60	288.87	2.43	-43.17
C=CCCCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004885107	0	37	-1.0	-49.83	323.54	3.62	-46.21
C=CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004885108	0	36	-1.0	-48.55	321.28	2.94	-45.61
C=CCCCS(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004885109	0	40	-1.0	-45.43	341.54	0.92	-44.51
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1CC	REAL250004885110	0	36	-1.0	-47.81	324.36	3.10	-44.71
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004885111	0	34	-1.0	-56.14	306.20	2.36	-53.78
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004885111	1	34	-1.0	-56.14	306.20	2.36	-53.78
C=CCCCS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004885112	0	28	-1.0	-44.53	287.66	3.00	-41.53
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)S1	REAL250004885113	0	34	-1.0	-51.74	316.28	4.10	-47.64
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C(C)=C1	REAL250004885114	0	41	-1.0	-58.37	347.90	4.94	-53.43
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1OC	REAL250004885115	0	38	-1.0	-58.85	330.49	4.65	-54.20
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004885116	0	33	-1.0	-62.52	305.99	5.05	-57.47
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004885117	0	33	-1.0	-52.69	309.97	4.25	-48.44
C=CCCCS(=O)(=O)[N-]C(=O)CCCCCCCC	REAL250004885118	0	45	-1.0	-47.67	373.13	5.86	-41.81
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004885119	0	35	-1.0	-58.61	309.10	3.99	-54.62
C=CCCCS(=O)(=O)[N-]C(=O)CCCCCCC	REAL250004885120	0	42	-1.0	-47.37	351.63	5.08	-42.29
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004885121	0	40	-1.0	-50.74	336.76	5.08	-45.66
C=CCCCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CC=C1	REAL250004885122	0	38	-1.0	-52.77	336.49	4.21	-48.56
C=CCCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004885123	0	40	-1.0	-49.18	347.04	5.76	-43.42
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004885124	0	37	-1.0	-47.00	325.12	1.76	-45.24
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004885125	0	34	-1.0	-61.13	310.51	3.91	-57.22
C=CCCCS(=O)(=O)[N-]C(=O)CSCCC	REAL250004885126	0	34	-1.0	-48.77	310.17	3.31	-45.46
C=CCCCS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004885127	0	35	-1.0	-49.75	301.74	3.89	-45.86
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=C1	REAL250004885128	0	34	-1.0	-50.37	309.13	0.30	-50.07
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004885129	0	30	-1.0	-46.70	293.81	2.24	-44.46
C=CCCCS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004885130	0	33	-1.0	-62.49	305.31	-1.91	-64.40
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004885131	0	34	-1.0	-58.16	307.14	2.84	-55.32
C=CCCCS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004885132	0	39	-1.0	-50.18	325.14	5.05	-45.13
C=CCCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004885133	0	38	-1.0	-49.71	334.11	5.44	-44.27
C=CCCCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004885134	0	35	-1.0	-51.59	299.57	3.77	-47.82
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004885135	0	34	-1.0	-48.88	302.65	2.33	-46.55
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC)=C1	REAL250004885136	0	38	-1.0	-55.48	333.11	3.81	-51.67
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004885137	0	37	-1.0	-50.02	328.37	2.76	-47.26
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004885138	0	27	-1.0	-50.08	281.86	1.08	-49.00
C=CCCCS(=O)(=O)[N-]C(=O)C(C)SCCCC	REAL250004885139	0	40	-1.0	-49.78	350.11	4.66	-45.12
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004885140	0	33	-1.0	-48.30	310.34	2.09	-46.21
C=CCCCS(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004885141	0	40	-1.0	-48.45	349.23	4.60	-43.85
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)OCC	REAL250004885142	0	37	-1.0	-50.30	319.97	2.97	-47.33
C=CCCCS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004885143	0	40	-1.0	-51.68	340.54	3.59	-48.09
C=CCCCS(=O)(=O)[N-]C(=O)C=C(C)CCC	REAL250004885144	0	37	-1.0	-49.18	316.81	3.99	-45.19
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004885145	0	34	-1.0	-48.66	316.26	4.08	-44.58
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)C=CS1	REAL250004885146	0	34	-1.0	-50.95	310.34	3.87	-47.08
C=CCCCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004885147	0	30	-1.0	-63.07	285.67	-1.71	-64.78
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004885148	0	38	-1.0	-55.20	324.27	5.45	-49.75
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)C	REAL250004885149	0	40	-1.0	-53.82	345.78	3.15	-50.67
C=CCCCS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004885150	0	38	-1.0	-51.72	330.37	3.72	-48.00
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004885151	0	37	-1.0	-47.43	312.03	3.97	-43.46
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004885152	0	43	-1.0	-48.79	340.97	4.89	-43.90
C=CCCCS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004885153	0	41	-1.0	-47.24	343.57	5.44	-41.80
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)S1	REAL250004885154	0	33	-1.0	-50.18	311.35	2.12	-48.06
C=CCCCS(=O)(=O)[N-]C(=O)COCCC=C	REAL250004885155	0	35	-1.0	-50.12	313.03	2.77	-47.35
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004885156	0	34	-1.0	-65.85	305.97	1.43	-64.42
C=CCCCS(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004885157	0	38	-1.0	-47.88	333.29	0.49	-47.39
C=CCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004885158	0	32	-1.0	-44.78	284.68	-1.24	-46.02
C=CCCCS(=O)(=O)[N-]C(=O)C(C)OCCCC	REAL250004885159	0	40	-1.0	-51.14	341.94	3.68	-47.46
C=CCCCS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004885160	0	40	-1.0	-50.24	339.28	3.50	-46.74
C=CCCCS(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004885161	0	43	-1.0	-51.08	359.50	4.21	-46.87
C=CCCCS(=O)(=O)[N-]C(=O)CCCCOC	REAL250004885162	0	37	-1.0	-47.16	320.81	1.81	-45.35
C=CCCCS(=O)(=O)[N-]C(=O)C(C)OCCC=C	REAL250004885163	0	38	-1.0	-51.06	333.25	3.47	-47.59
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004885164	0	38	-1.0	-52.53	329.76	3.11	-49.42
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004885165	0	36	-1.0	-52.02	317.76	2.89	-49.13
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004885166	0	30	-1.0	-50.55	289.87	1.36	-49.19
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004885167	0	31	-1.0	-53.93	300.50	1.87	-52.06
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004885168	0	31	-1.0	-47.87	280.70	1.75	-46.12
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004885169	0	34	-1.0	-46.98	313.68	-1.35	-48.33
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004885170	0	31	-1.0	-45.63	289.76	3.27	-42.36
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004885171	0	34	-1.0	-51.04	306.97	1.97	-49.07
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1CC	REAL250004885172	0	37	-1.0	-49.33	324.45	3.18	-46.15
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004885173	0	37	-1.0	-49.55	325.56	4.84	-44.71
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004885174	0	40	-1.0	-49.10	317.10	4.15	-44.95
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004885175	0	35	-1.0	-45.55	325.01	4.57	-40.98
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004885176	0	31	-1.0	-56.35	292.62	3.71	-52.64
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004885177	0	38	-1.0	-48.05	311.16	1.71	-46.34
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1C	REAL250004885178	0	40	-1.0	-54.23	348.78	3.12	-51.11
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004885179	0	43	-1.0	-48.52	337.79	4.80	-43.72
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)CCC	REAL250004885180	0	39	-1.0	-47.25	322.09	3.94	-43.31
C=CCCCS(=O)(=O)[N-]C(=O)C(SCC)C(C)C	REAL250004885181	0	40	-1.0	-50.37	341.22	4.57	-45.80
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004885182	0	42	-1.0	-47.29	339.25	4.45	-42.84
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004885183	0	34	-1.0	-57.40	307.73	4.31	-53.09
C=CCCCS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004885184	0	38	-1.0	-55.05	330.22	2.25	-52.80
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004885185	0	40	-1.0	-49.88	342.71	5.38	-44.50
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004885186	0	35	-1.0	-47.02	297.32	1.35	-45.67
C=CCCCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004885187	0	27	-1.0	-54.53	267.48	0.40	-54.13
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004885188	0	41	-1.0	-49.75	328.99	4.73	-45.02
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004885189	0	35	-1.0	-53.10	318.57	4.57	-48.53
C=CCCCS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004885190	0	37	-1.0	-54.93	328.04	2.95	-51.98
C=CCCCS(=O)(=O)[N-]C(=O)C(C)OCCOCC	REAL250004885191	0	41	-1.0	-53.69	354.42	2.33	-51.36
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004885192	0	30	-1.0	-52.83	278.60	-1.17	-54.00
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004885193	0	32	-1.0	-59.33	301.16	2.72	-56.61
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004885194	0	40	-1.0	-50.19	342.49	5.36	-44.83
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004885195	0	37	-1.0	-50.33	306.53	3.59	-46.74
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004885196	0	34	-1.0	-68.45	304.73	2.72	-65.73
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004885197	0	38	-1.0	-50.18	326.46	5.24	-44.94
C=CCCCS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004885198	0	35	-1.0	-50.74	315.77	-1.09	-51.83
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004885199	0	40	-1.0	-48.48	340.93	5.46	-43.02
C=CCCCS(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004885200	0	38	-1.0	-48.25	337.27	-0.29	-48.54
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004885201	0	38	-1.0	-48.91	320.04	4.40	-44.51
C=CCCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004885202	0	42	-1.0	-47.95	342.37	4.43	-43.52
C=CCCCS(=O)(=O)[N-]C(=O)CC(CC)C(C)C	REAL250004885203	0	42	-1.0	-48.02	332.34	4.14	-43.88
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004885204	0	34	-1.0	-47.97	308.46	4.29	-43.68
C=CCCCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004885205	0	39	-1.0	-55.90	335.79	1.88	-54.02
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004885206	0	34	-1.0	-56.12	309.88	3.83	-52.29
C=CCCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004885207	0	36	-1.0	-49.28	315.97	3.15	-46.13
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004885208	0	39	-1.0	-50.44	332.20	2.70	-47.74
C=CCCCS(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004885209	0	36	-1.0	-61.99	329.27	-0.49	-62.48
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004885210	0	34	-1.0	-52.90	304.31	1.86	-51.04
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004885211	0	32	-1.0	-50.28	307.57	2.67	-47.61
C=CCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004885212	0	40	-1.0	-48.71	341.92	5.45	-43.26
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004885213	0	34	-1.0	-51.55	307.71	2.16	-49.39
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004885214	0	33	-1.0	-45.12	303.78	-1.72	-46.84
C=CCCCS(=O)(=O)[N-]C(=O)COCCCC	REAL250004885215	0	37	-1.0	-50.27	321.71	2.99	-47.28
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004885216	0	33	-1.0	-45.68	302.78	4.88	-40.80
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)NC)CCC1	REAL250004885217	0	38	-1.0	-48.59	324.76	1.17	-47.42
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004885218	0	38	-1.0	-47.17	315.05	2.03	-45.14
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004885219	0	33	-1.0	-49.78	309.85	2.00	-47.78
C=CCCCS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004885220	0	34	-1.0	-46.00	307.28	2.99	-43.01
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1F	REAL250004885221	0	37	-1.0	-49.56	326.11	4.71	-44.85
C=CCCCS(=O)(=O)[N-]C(=O)CCCC(=O)NCC	REAL250004885222	0	40	-1.0	-58.54	346.74	1.13	-57.41
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1C	REAL250004885223	0	38	-1.0	-50.57	327.20	3.52	-47.05
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004885224	0	35	-1.0	-50.72	309.21	4.73	-45.99
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004885225	0	40	-1.0	-49.63	327.16	4.35	-45.28
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004885226	0	36	-1.0	-54.05	318.50	0.20	-53.85
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1C	REAL250004885227	0	40	-1.0	-50.15	349.08	3.32	-46.83
C=CCCCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004885228	0	39	-1.0	-51.79	331.81	1.68	-50.11
C=CCCCS(=O)(=O)[N-]C(=O)CC(CC)CCCC	REAL250004885229	0	45	-1.0	-48.54	361.62	5.33	-43.21
C=CCCCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004885230	0	35	-1.0	-46.49	305.70	3.47	-43.02
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004885231	0	37	-1.0	-58.64	325.63	2.61	-56.03
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004885232	0	43	-1.0	-48.58	337.80	4.81	-43.77
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004885233	0	39	-1.0	-46.71	310.60	3.33	-43.38
C=CCCCS(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004885234	0	43	-1.0	-49.18	346.66	5.07	-44.11
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004885235	0	41	-1.0	-49.20	340.15	3.10	-46.10
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1CC	REAL250004885236	0	38	-1.0	-44.98	328.78	2.82	-42.16
C=CCCCS(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004885237	0	41	-1.0	-52.39	344.36	4.17	-48.22
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004885238	0	36	-1.0	-46.00	297.55	1.48	-44.52
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(F)=C1	REAL250004885239	0	37	-1.0	-46.51	327.50	4.76	-41.75
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004885240	0	33	-1.0	-53.73	296.80	0.24	-53.49
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004885241	0	34	-1.0	-48.37	313.07	3.90	-44.47
C=CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004885242	0	39	-1.0	-48.10	320.87	3.64	-44.46
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004885243	0	31	-1.0	-52.63	300.47	2.84	-49.79
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004885244	0	40	-1.0	-50.18	342.49	5.36	-44.82
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004885245	0	34	-1.0	-48.17	312.14	3.72	-44.45
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OCC)=C1	REAL250004885246	0	37	-1.0	-50.32	330.99	1.24	-49.08
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=N1	REAL250004885247	0	33	-1.0	-53.37	298.50	-0.43	-53.80
C=CCCCS(=O)(=O)[N-]C(=O)CCSCCCC	REAL250004885248	0	40	-1.0	-45.36	353.34	4.89	-40.47
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004885249	0	41	-1.0	-49.94	341.25	5.09	-44.85
C=CCCCS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004885250	0	37	-1.0	-46.83	331.87	3.98	-42.85
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004885251	0	35	-1.0	-47.79	298.36	1.22	-46.57
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004885252	0	40	-1.0	-49.53	320.63	4.15	-45.38
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004885253	0	34	-1.0	-59.22	308.65	3.26	-55.96
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004885254	0	43	-1.0	-49.97	327.68	4.61	-45.36
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004885255	0	34	-1.0	-51.44	304.99	3.38	-48.06
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004885256	0	34	-1.0	-49.48	309.59	4.32	-45.16
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004885257	0	41	-1.0	-49.73	343.51	3.02	-46.71
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC	REAL250004885258	0	39	-1.0	-46.12	311.56	3.47	-42.65
C=CCCCS(=O)(=O)[N-]C(=O)C(C)CCCCCC	REAL250004885259	0	45	-1.0	-48.31	368.80	5.59	-42.72
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004885260	0	41	-1.0	-48.53	337.47	2.76	-45.77
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004885261	0	37	-1.0	-52.84	326.91	4.19	-48.65
C=CCCCS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004885262	0	43	-1.0	-47.83	352.25	5.37	-42.46
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004885263	0	38	-1.0	-59.68	335.93	3.24	-56.44
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004885264	0	33	-1.0	-49.09	292.98	2.44	-46.65
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)CCCCC	REAL250004885265	0	45	-1.0	-47.00	365.09	5.51	-41.49
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004885266	0	40	-1.0	-49.51	326.03	4.34	-45.17
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004885267	0	34	-1.0	-57.12	307.72	4.32	-52.80
C=CCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004885268	0	31	-1.0	-50.98	289.83	3.10	-47.88
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004885269	0	29	-1.0	-44.81	294.57	3.10	-41.71
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004885270	0	34	-1.0	-53.28	303.99	2.96	-50.32
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004885271	0	37	-1.0	-48.01	313.87	4.04	-43.97
C=CCCCS(=O)(=O)[N-]C(=O)CCCOCC=C	REAL250004885272	0	38	-1.0	-49.50	334.07	2.57	-46.93
C=CCCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004885273	0	44	-1.0	-50.50	358.12	5.85	-44.65
C=CCCCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004885274	0	30	-1.0	-42.50	283.77	2.35	-40.15
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004885275	0	43	-1.0	-48.35	335.71	4.80	-43.55
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004885276	0	37	-1.0	-53.04	325.91	2.51	-50.53
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CCCCC	REAL250004885277	0	45	-1.0	-49.57	363.29	5.21	-44.36
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004885278	0	34	-1.0	-48.81	306.29	2.93	-45.88
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004885279	0	42	-1.0	-47.88	332.17	4.17	-43.71
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004885280	0	41	-1.0	-47.45	337.39	2.77	-44.68
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004885281	0	33	-1.0	-54.66	293.65	2.31	-52.35
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC1	REAL250004885282	0	37	-1.0	-51.09	307.88	3.49	-47.60
C=CCCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004885283	0	40	-1.0	-49.56	326.36	4.79	-44.77
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004885284	0	38	-1.0	-47.39	320.83	2.00	-45.39
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004885285	0	29	-1.0	-48.70	293.90	2.91	-45.79
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1C	REAL250004885286	0	40	-1.0	-48.97	342.90	3.61	-45.36
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(C)C)=C1	REAL250004885287	0	40	-1.0	-59.39	345.06	2.98	-56.41
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004885288	0	32	-1.0	-51.20	303.45	1.85	-49.35
C=CCCCS(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004885289	0	45	-1.0	-47.42	369.20	5.59	-41.83
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004885290	0	37	-1.0	-48.25	328.21	3.91	-44.34
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004885291	0	34	-1.0	-52.88	309.80	0.21	-52.67
C=CCCCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004885292	0	36	-1.0	-53.88	314.17	0.86	-53.02
C=CCCCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004885293	0	38	-1.0	-51.31	319.94	4.40	-46.91
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004885294	0	31	-1.0	-43.67	284.11	2.65	-41.02
C=CCCCS(=O)(=O)[N-]C(=O)C1(CCC)CC1	REAL250004885295	0	37	-1.0	-51.36	318.54	3.93	-47.43
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)CC	REAL250004885296	0	42	-1.0	-50.98	330.67	3.84	-47.14
C=CCCCS(=O)(=O)[N-]C(=O)C1(CCOC)CCC1	REAL250004885297	0	41	-1.0	-50.58	340.93	2.58	-48.00
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004885298	0	32	-1.0	-57.58	290.94	3.12	-54.46
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004885299	0	38	-1.0	-51.92	318.27	3.04	-48.88
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004885300	0	35	-1.0	-51.26	298.85	1.35	-49.91
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004885301	0	35	-1.0	-49.87	299.34	1.10	-48.77
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004885302	0	37	-1.0	-48.54	315.31	1.63	-46.91
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004885303	0	37	-1.0	-48.96	322.42	3.36	-45.60
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004885304	0	33	-1.0	-48.82	298.99	2.39	-46.43
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004885305	0	43	-1.0	-49.42	340.29	4.62	-44.80
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC	REAL250004885306	0	37	-1.0	-51.41	316.34	4.91	-46.50
C=CCCCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004885307	0	35	-1.0	-48.26	303.22	-0.25	-48.51
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004885308	0	35	-1.0	-44.91	317.12	0.57	-44.34
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004885309	0	33	-1.0	-49.33	293.02	2.40	-46.93
C=CCCCS(=O)(=O)[N-]C(=O)C1CC1(C)CC	REAL250004885310	0	37	-1.0	-49.30	308.32	3.78	-45.52
C=CCCCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004885311	0	35	-1.0	-50.40	301.98	3.90	-46.50
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004885312	0	39	-1.0	-56.21	337.72	3.53	-52.68
C=CCCCS(=O)(=O)[N-]C(=O)CC(CC)CC	REAL250004885313	0	39	-1.0	-48.08	314.73	3.70	-44.38
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004885314	0	30	-1.0	-45.68	283.17	1.87	-43.81
C=CCCCS(=O)(=O)[N-]C(=O)C1(CCC)CCC1	REAL250004885315	0	40	-1.0	-51.64	328.75	4.28	-47.36
C=CCCCS(=O)(=O)[N-]C(=O)C=C(CC)CC	REAL250004885316	0	37	-1.0	-49.08	313.91	3.92	-45.16
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004885317	0	33	-1.0	-50.35	298.20	2.44	-47.91
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004885318	0	40	-1.0	-48.25	327.47	4.42	-43.83
C=CCCCS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004885319	0	38	-1.0	-50.83	319.45	4.40	-46.43
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004885320	0	37	-1.0	-51.40	310.00	3.55	-47.85
C=CCCCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004885321	0	32	-1.0	-44.47	288.93	2.77	-41.70
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004885322	0	33	-1.0	-53.48	300.16	1.99	-51.49
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004885322	1	33	-1.0	-53.48	300.16	1.99	-51.49
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004885323	0	38	-1.0	-46.18	323.86	4.10	-42.08
C=CCCCS(=O)(=O)[N-]C(=O)CC(OCC)C(C)C	REAL250004885324	0	43	-1.0	-50.51	352.73	3.85	-46.66
C=CCCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004885325	0	37	-1.0	-56.06	330.10	2.39	-53.67
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004885326	0	34	-1.0	-53.89	307.21	2.99	-50.90
C=CCCCS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004885327	0	36	-1.0	-45.65	315.94	2.50	-43.15
C=CCCCS(=O)(=O)[N-]C(=O)C(CC=C)CC=C	REAL250004885328	0	38	-1.0	-47.67	328.33	4.70	-42.97
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004885329	0	35	-1.0	-52.05	324.62	4.83	-47.22
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(CC)O1	REAL250004885330	0	38	-1.0	-53.69	322.38	3.22	-50.47
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004885331	0	40	-1.0	-49.26	319.80	4.89	-44.37
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004885332	0	43	-1.0	-49.36	339.09	4.91	-44.45
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004885333	0	34	-1.0	-58.23	306.63	4.28	-53.95
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1CC	REAL250004885334	0	36	-1.0	-54.56	311.62	3.00	-51.56
C=CCCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004885335	0	38	-1.0	-47.83	322.30	5.20	-42.63
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1CC	REAL250004885336	0	38	-1.0	-48.79	338.46	3.21	-45.58
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004885337	0	33	-1.0	-55.45	299.06	2.34	-53.11
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004885338	0	34	-1.0	-51.20	306.82	3.13	-48.07
C=CCCCS(=O)(=O)[N-]C(=O)C(CCC)C(C)C	REAL250004885339	0	42	-1.0	-48.42	335.46	4.86	-43.56
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004885340	0	37	-1.0	-48.49	328.75	4.92	-43.57
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004885341	0	38	-1.0	-54.08	326.37	4.93	-49.15
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OCC	REAL250004885342	0	37	-1.0	-57.16	328.64	2.31	-54.85
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004885343	0	34	-1.0	-56.51	306.79	1.40	-55.11
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)N=C1	REAL250004885344	0	37	-1.0	-47.27	330.73	1.25	-46.02
C=CCCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004885345	0	38	-1.0	-57.08	332.47	2.77	-54.31
C=CCCCS(=O)(=O)[N-]C(=O)C(CCC)CCC	REAL250004885346	0	42	-1.0	-48.20	341.88	5.27	-42.93
C=CCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004885347	0	43	-1.0	-47.05	331.93	4.61	-42.44
C=CCCCS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004885348	0	30	-1.0	-50.61	289.05	2.90	-47.71
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004885349	0	37	-1.0	-46.63	316.17	1.60	-45.03
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004885350	0	41	-1.0	-47.72	331.55	2.48	-45.24
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004885351	0	31	-1.0	-50.00	284.90	2.31	-47.69
C=CCCCS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004885352	0	33	-1.0	-48.71	307.87	3.24	-45.47
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)OCC)CC1	REAL250004885353	0	37	-1.0	-48.29	329.07	3.83	-44.46
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004885354	0	34	-1.0	-49.67	304.70	2.97	-46.70
C=CCCCS(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004885355	0	38	-1.0	-50.05	330.71	2.23	-47.82
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=N1	REAL250004885356	0	36	-1.0	-52.10	324.20	1.41	-50.69
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004885357	0	34	-1.0	-46.36	304.19	4.28	-42.08
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)SC	REAL250004885358	0	34	-1.0	-46.63	306.41	3.01	-43.62
C=CCCCS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004885359	0	38	-1.0	-52.13	321.33	3.22	-48.91
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004885360	0	35	-1.0	-52.42	298.40	2.46	-49.96
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004885361	0	35	-1.0	-51.95	300.41	3.77	-48.18
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004885362	0	32	-1.0	-47.45	302.83	-1.65	-49.10
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004885363	0	39	-1.0	-49.54	336.86	3.64	-45.90
C=CCCCS(=O)(=O)[N-]C(=O)COC(C)CC	REAL250004885364	0	37	-1.0	-51.16	319.76	2.95	-48.21
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004885365	0	38	-1.0	-53.50	325.22	2.89	-50.61
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004885366	0	33	-1.0	-54.63	306.47	1.88	-52.75
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CS1	REAL250004885367	0	33	-1.0	-49.05	306.41	1.94	-47.11
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004885368	0	36	-1.0	-63.17	323.02	4.00	-59.17
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004885369	0	36	-1.0	-51.39	323.00	4.01	-47.38
C=CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004885370	0	38	-1.0	-51.72	312.67	4.00	-47.72
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004885371	0	37	-1.0	-51.02	326.80	3.44	-47.58
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004885372	0	37	-1.0	-49.98	326.71	3.85	-46.13
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](OC)C1=CC=CC=C1	REAL250004885373	0	38	-1.0	-53.32	336.29	4.23	-49.09
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004885374	0	35	-1.0	-51.40	307.15	3.48	-47.92
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004885375	0	37	-1.0	-49.43	303.28	3.54	-45.89
C=CCCCS(=O)(=O)[N-]C(=O)CCCCC(C)CC	REAL250004885376	0	45	-1.0	-47.47	365.93	5.46	-42.01
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)ON=C1C	REAL250004885377	0	37	-1.0	-48.94	334.59	3.93	-45.01
C=CCCCS(=O)(=O)[N-]C(=O)COCCCOC	REAL250004885378	0	38	-1.0	-52.08	333.89	1.28	-50.80
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)CCCCC	REAL250004885379	0	45	-1.0	-47.66	363.16	6.09	-41.57
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004885380	0	30	-1.0	-52.29	294.48	2.12	-50.17
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004885381	0	39	-1.0	-48.04	325.28	3.29	-44.75
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004885382	0	31	-1.0	-51.99	298.95	1.46	-50.53
C=CCCCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004885383	0	37	-1.0	-51.47	313.02	2.54	-48.93
C=CCCCS(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004885384	0	37	-1.0	-47.97	332.03	5.00	-42.97
C=CCCCS(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004885385	0	40	-1.0	-47.79	337.98	2.32	-45.47
C=CCCCS(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004885386	0	39	-1.0	-50.18	334.96	4.42	-45.76
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1OC	REAL250004885387	0	37	-1.0	-56.98	328.39	2.01	-54.97
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004885388	0	34	-1.0	-56.95	307.93	1.08	-55.87
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004885389	0	39	-1.0	-48.81	331.86	3.30	-45.51
C=CCCCS(=O)(=O)[N-]C(=O)CC(CCC)CCC	REAL250004885390	0	45	-1.0	-48.36	357.68	5.22	-43.14
C=CCCCS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004885391	0	33	-1.0	-47.96	305.27	3.12	-44.84
C=CCCCS(=O)(=O)[N-]C(=O)C=C(CCC)CCC	REAL250004885392	0	43	-1.0	-49.25	356.91	5.47	-43.78
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004885393	0	39	-1.0	-49.48	327.95	3.34	-46.14
C=CCCCS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004885394	0	36	-1.0	-47.22	315.02	3.87	-43.35
C=CCCCS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004885395	0	37	-1.0	-49.04	326.61	3.74	-45.30
C#CCCCCC(=O)[N-]S(=O)(=O)CCCC=C	REAL250004885396	0	35	-1.0	-47.62	314.42	4.04	-43.58
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)NC1=O	REAL250004885397	0	37	-1.0	-66.05	322.17	2.06	-63.99
C=CCCCS(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004885398	0	35	-1.0	-52.81	305.22	2.41	-50.40
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004885399	0	35	-1.0	-45.20	309.99	2.14	-43.06
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004885400	0	30	-1.0	-49.27	276.86	-1.23	-50.50
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004885401	0	33	-1.0	-50.09	298.86	-0.49	-50.58
C=CCCCS(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004885402	0	34	-1.0	-61.96	312.76	2.64	-59.32
C=CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004885403	0	40	-1.0	-49.93	338.24	5.21	-44.72
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1CC	REAL250004885404	0	37	-1.0	-53.14	325.79	2.57	-50.57
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)N=C1	REAL250004885405	0	40	-1.0	-52.11	344.12	3.30	-48.81
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004885406	0	27	-1.0	-41.53	275.97	2.36	-39.17
C=CCCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004885407	0	38	-1.0	-58.83	335.03	1.45	-57.38
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004885408	0	36	-1.0	-47.95	320.38	3.20	-44.75
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OCC	REAL250004885409	0	39	-1.0	-55.32	338.08	4.09	-51.23
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004885410	0	43	-1.0	-50.08	340.29	4.61	-45.47
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004885411	0	35	0.0	-65.73	312.47	5.48	-60.25
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004885411	1	35	0.0	-65.73	312.47	5.48	-60.25
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004885412	0	35	-1.0	-45.00	314.20	-0.81	-45.81
C=CCCCS(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004885413	0	38	-1.0	-52.09	316.98	4.55	-47.54
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004885414	0	36	-1.0	-46.92	320.43	3.21	-43.71
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004885415	0	36	-1.0	-50.90	319.73	3.21	-47.69
C#CCOCCC(=O)[N-]S(=O)(=O)CCCC=C	REAL250004885416	0	33	-1.0	-46.56	305.45	1.77	-44.79
C=CCCCS(=O)(=O)[N-]C(=O)CC(OCC)C(=C)C	REAL250004885417	0	41	-1.0	-50.08	352.06	3.89	-46.19
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C(CC)CC	REAL250004885418	0	42	-1.0	-48.61	330.99	4.15	-44.46
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1	REAL250004885419	0	40	-1.0	-50.23	345.82	3.17	-47.06
C=CCCCS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004885420	0	38	-1.0	-49.23	318.54	2.09	-47.14
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004885421	0	37	-1.0	-49.37	308.84	3.70	-45.67
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N(C)N=C1	REAL250004885422	0	38	-1.0	-54.60	335.90	2.96	-51.64
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(CC)O1	REAL250004885423	0	38	-1.0	-51.95	340.11	4.47	-47.48
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004885424	0	31	-1.0	-48.40	289.19	2.20	-46.20
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004885425	0	38	-1.0	-51.77	332.01	3.42	-48.35
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004885426	0	33	-1.0	-44.11	302.19	2.57	-41.54
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004885426	1	33	-1.0	-44.11	302.19	2.57	-41.54
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004885427	0	32	-1.0	-46.21	296.67	0.15	-46.06
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004885428	0	29	-1.0	-45.10	271.68	1.61	-43.49
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(CC)CC	REAL250004885429	0	39	-1.0	-50.29	314.73	3.35	-46.94
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004885430	0	38	-1.0	-57.16	329.14	2.07	-55.09
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)N=C1C	REAL250004885431	0	38	-1.0	-53.08	327.52	1.53	-51.55
C=CCCCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004885432	0	36	-1.0	-49.36	308.03	1.91	-47.45
C=CCCCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004885433	0	33	-1.0	-50.70	288.84	1.38	-49.32
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=C1	REAL250004885434	0	40	-1.0	-48.81	347.04	5.61	-43.20
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004885435	0	34	-1.0	-47.97	307.21	2.91	-45.06
C=CCCCS(=O)(=O)[N-]C(=O)CCCC#CC	REAL250004885436	0	35	-1.0	-50.14	314.74	4.21	-45.93
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2CC2)O1	REAL250004885437	0	37	-1.0	-50.39	330.33	1.10	-49.29
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004885438	0	35	-1.0	-46.52	297.72	0.97	-45.55
C=CCCCS(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004885439	0	45	-1.0	-48.87	359.54	4.94	-43.93
C=CCCCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004885440	0	35	-1.0	-49.29	297.80	3.63	-45.66
C=CCCCS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004885441	0	37	-1.0	-47.71	310.63	-0.86	-48.57
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004885442	0	45	0.0	-35.64	345.83	4.13	-31.51
C=CCCCS(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004885443	0	35	-1.0	-48.70	298.75	1.42	-47.28
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004885444	0	32	-1.0	-55.06	302.67	-1.67	-56.73
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004885445	0	39	-1.0	-55.52	339.25	4.61	-50.91
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004885446	0	34	-1.0	-58.39	308.84	2.76	-55.63
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004885447	0	43	-1.0	-46.24	321.70	5.03	-41.21
C=CCCCS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004885448	0	30	-1.0	-44.92	283.87	1.72	-43.20
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(CC)=C1	REAL250004885449	0	37	-1.0	-59.33	327.00	2.48	-56.85
C=CCCCS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004885450	0	37	-1.0	-48.05	310.82	-1.12	-49.17
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004885451	0	38	-1.0	-51.95	312.37	1.84	-50.11
C#CCCCCCC(=O)[N-]S(=O)(=O)CCCC=C	REAL250004885452	0	38	-1.0	-49.28	335.92	4.82	-44.46
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004885453	0	43	-1.0	-49.73	340.95	4.70	-45.03
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004885454	0	40	-1.0	-49.56	328.38	4.21	-45.35
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=C1	REAL250004885455	0	37	-1.0	-50.98	329.20	2.92	-48.06
C=CCCCS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004885456	0	37	-1.0	-49.01	318.85	1.80	-47.21
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004885457	0	37	-1.0	-50.94	323.76	4.08	-46.86
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004885458	0	37	-1.0	-49.81	321.08	4.70	-45.11
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004885459	0	37	-1.0	-49.77	321.05	4.70	-45.07
C=CCCCS(=O)(=O)[N-]C(=O)C1CCOC(CC)C1	REAL250004885460	0	41	-1.0	-49.04	339.32	2.91	-46.13
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)C)N=C1	REAL250004885461	0	40	-1.0	-50.80	344.55	3.73	-47.07
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C(C)CC	REAL250004885462	0	39	-1.0	-48.23	316.89	3.65	-44.58
C=CCCCS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004885463	0	40	-1.0	-49.48	341.44	2.74	-46.74
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004885464	0	35	-1.0	-50.38	308.48	1.56	-48.82
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCC1	REAL250004885465	0	38	-1.0	-49.49	319.63	4.73	-44.76
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004885466	0	36	-1.0	-57.28	318.80	0.31	-56.97
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004885467	0	38	-1.0	-49.43	326.48	5.24	-44.19
C=CCCCS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004885468	0	38	-1.0	-51.21	317.36	2.16	-49.05
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004885469	0	38	-1.0	-46.30	314.18	2.02	-44.28
C=CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004885470	0	41	-1.0	-57.77	339.85	3.37	-54.40
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004885471	0	36	-1.0	-50.90	319.73	3.21	-47.69
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004885472	0	28	-1.0	-47.97	289.83	3.03	-44.94
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004885473	0	35	-1.0	-48.48	314.71	3.00	-45.48
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004885474	0	40	-1.0	-49.90	319.67	4.04	-45.86
C=CCCCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004885475	0	28	-1.0	-48.81	289.97	3.08	-45.73
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004885476	0	41	-1.0	-52.84	332.23	2.54	-50.30
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CN(CC)N=C1	REAL250004885477	0	37	-1.0	-51.41	328.50	2.83	-48.58
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004885478	0	37	-1.0	-51.62	326.34	2.67	-48.95
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC	REAL250004885479	0	40	-1.0	-49.76	339.89	5.32	-44.44
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1OC	REAL250004885480	0	38	-1.0	-58.79	330.49	4.66	-54.13
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004885481	0	33	-1.0	-52.63	299.20	2.58	-50.05
C=CCCCS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004885482	0	35	-1.0	-49.12	311.53	0.95	-48.17
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004885483	0	31	-1.0	-53.26	286.42	2.32	-50.94
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C=C)CCOC	REAL250004885484	0	41	-1.0	-51.63	340.85	2.73	-48.90
C=CCCCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004885485	0	31	-1.0	-55.60	283.23	0.62	-54.98
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](CC)CC1	REAL250004885486	0	43	-1.0	-49.06	345.38	5.00	-44.06
C=CCCCS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004885487	0	40	-1.0	-49.46	323.03	4.20	-45.26
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004885488	0	35	-1.0	-56.57	309.36	-0.40	-56.97
C=CCCCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004885489	0	35	-1.0	-45.87	299.51	1.30	-44.57
C=CCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004885490	0	33	-1.0	-45.80	286.62	2.55	-43.25
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004885491	0	34	-1.0	-48.37	302.51	2.60	-45.77
C=CCCCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004885492	0	38	-1.0	-52.40	312.74	4.39	-48.01
C=CCCCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004885493	0	31	-1.0	-49.18	284.89	2.13	-47.05
C=CCCCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004885494	0	33	-1.0	-46.83	300.35	0.93	-45.90
C=CCCCS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004885495	0	37	-1.0	-49.59	313.45	3.14	-46.45
C=CCCCS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004885496	0	35	-1.0	-55.40	306.14	1.15	-54.25
C=CCCCS(=O)(=O)[N-]C(=O)C1(OC)CCCCC1	REAL250004885497	0	41	-1.0	-49.18	330.70	2.77	-46.41
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004885498	0	40	-1.0	-50.21	322.84	4.06	-46.15
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004885499	0	41	-1.0	-53.38	332.75	3.58	-49.80
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004885500	0	33	-1.0	-52.95	303.64	1.42	-51.53
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC(OCC)C1	REAL250004885501	0	41	-1.0	-52.20	347.28	3.20	-49.00
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004885502	0	35	-1.0	-44.88	304.55	-0.76	-45.64
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004885503	0	37	-1.0	-46.61	325.81	2.52	-44.09
C=CCCCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004885504	0	34	-1.0	-47.89	294.12	3.10	-44.79
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC(CC)=N1	REAL250004885505	0	33	-1.0	-52.78	302.50	-0.49	-53.27
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC(OCC)=N1	REAL250004885506	0	34	-1.0	-51.03	313.81	-2.07	-53.10
C=CCCCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004885507	0	38	-1.0	-50.16	316.29	4.32	-45.84
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004885508	0	32	-1.0	-58.18	305.01	3.84	-54.34
C=CCCCS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004885509	0	35	-1.0	-57.03	310.34	2.65	-54.38
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O	REAL250004885510	0	41	-1.0	-60.17	343.50	3.56	-56.61
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004885511	0	40	-1.0	-48.82	321.73	4.20	-44.62
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004885512	0	37	-1.0	-49.79	321.07	4.70	-45.09
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004885513	0	29	-1.0	-49.36	272.61	1.49	-47.87
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(OCC)C=N1	REAL250004885514	0	36	-1.0	-48.24	326.44	-0.76	-49.00
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004885515	0	36	-1.0	-56.70	320.72	2.96	-53.74
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004885516	0	34	-1.0	-51.04	294.19	3.17	-47.87
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004885517	0	35	-1.0	-48.99	316.21	4.43	-44.56
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004885518	0	37	-1.0	-47.46	317.43	3.85	-43.61
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004885519	0	35	-1.0	-51.01	321.73	4.48	-46.53
C=CCCCS(=O)(=O)[N-]C(=O)C1(COCC)CC1	REAL250004885520	0	38	-1.0	-52.89	327.06	3.39	-49.50
C=CCCCS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004885521	0	38	-1.0	-53.65	315.68	3.36	-50.29
C=CCCCS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004885522	0	32	-1.0	-50.55	303.89	2.94	-47.61
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1CC	REAL250004885523	0	43	-1.0	-48.34	334.28	4.69	-43.65
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(CC)CCC	REAL250004885524	0	42	-1.0	-50.52	336.23	4.12	-46.40
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004885525	0	31	-1.0	-48.48	287.28	2.87	-45.61
C=CCCCS(=O)(=O)[N-]C(=O)C(C)CCCC	REAL250004885526	0	39	-1.0	-48.48	325.81	4.03	-44.45
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004885527	0	30	-1.0	-44.31	275.72	0.35	-43.96
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004885528	0	38	-1.0	-49.23	309.92	1.99	-47.24
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004885529	0	37	-1.0	-50.62	306.69	2.29	-48.33
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004885530	0	27	-1.0	-50.70	268.21	0.54	-50.16
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004885531	0	33	-1.0	-55.68	308.59	1.87	-53.81
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004885532	0	32	-1.0	-43.26	303.21	2.79	-40.47
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004885533	0	37	-1.0	-45.49	320.52	3.99	-41.50
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004885534	0	34	-1.0	-39.68	296.62	2.60	-37.08
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004885535	0	37	-1.0	-52.73	309.13	2.26	-50.47
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004885536	0	34	-1.0	-45.94	301.01	3.24	-42.70
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004885537	0	42	0.0	-40.97	324.34	3.43	-37.54
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004885537	1	41	-1.0	-48.60	326.09	1.71	-46.89
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1	REAL250004885538	0	34	-1.0	-51.86	304.00	3.03	-48.83
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004885539	0	37	-1.0	-52.56	329.03	0.83	-51.73
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004885540	0	38	-1.0	-49.69	314.98	2.05	-47.64
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004885541	0	35	-1.0	-49.38	314.51	1.34	-48.04
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004885542	0	35	-1.0	-57.82	306.14	3.54	-54.28
C=CCCCS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004885543	0	38	-1.0	-48.65	313.98	1.84	-46.81
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004885544	0	44	-1.0	-50.57	340.68	5.11	-45.46
C=CCCCS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004885545	0	30	-1.0	-53.37	288.71	1.75	-51.62
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004885546	0	37	-1.0	-52.57	323.99	3.65	-48.92
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(CC)=C1	REAL250004885547	0	36	-1.0	-50.20	319.68	3.21	-46.99
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004885548	0	30	-1.0	-44.82	293.61	2.23	-42.59
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004885549	0	39	-1.0	-55.34	333.28	3.99	-51.35
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004885550	0	34	-1.0	-53.11	312.48	0.33	-52.78
C=CCCCS(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004885551	0	35	-1.0	-48.05	312.63	3.61	-44.44
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004885552	0	33	-1.0	-47.07	309.31	2.15	-44.92
C=CCCCS(=O)(=O)[N-]C(=O)CN1C=CC(C)=CC1=O	REAL250004885553	0	37	-1.0	-58.75	329.78	3.45	-55.30
C=CCCCS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004885554	0	34	-1.0	-48.27	312.68	1.55	-46.72
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004885555	0	39	-1.0	-45.39	330.97	3.49	-41.90
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004885556	0	35	-1.0	-48.60	315.83	4.79	-43.81
C=CCCCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004885557	0	30	-1.0	-46.73	278.30	2.23	-44.50
C=CCCCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004885558	0	36	-1.0	-50.00	309.46	1.53	-48.47
C=CCCCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004885559	0	33	-1.0	-50.66	291.27	0.62	-50.04
C=CCCCS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004885560	0	35	-1.0	-51.73	304.39	2.74	-48.99
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004885561	0	33	-1.0	-49.31	298.54	2.43	-46.88
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004885562	0	33	-1.0	-45.04	294.19	2.58	-42.46
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004885563	0	32	-1.0	-50.54	304.54	1.37	-49.17
C=CCCCS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004885564	0	38	-1.0	-49.29	313.76	2.00	-47.29
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004885565	0	36	-1.0	-56.73	322.84	4.41	-52.32
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1OC	REAL250004885566	0	37	-1.0	-61.69	326.57	2.72	-58.97
C=CCCCS(=O)(=O)[N-]C(=O)C(OC)C(C)CC	REAL250004885567	0	40	-1.0	-51.73	329.88	3.06	-48.67
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004885568	0	33	-1.0	-48.02	304.64	-1.69	-49.71
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004885569	0	35	-1.0	-47.99	298.85	1.30	-46.69
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004885570	0	28	-1.0	-50.67	279.19	2.05	-48.62
C=CCCCS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004885571	0	32	-1.0	-48.12	299.14	3.04	-45.08
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=N1	REAL250004885572	0	37	-1.0	-54.26	327.19	1.81	-52.45
C=CCCCS(=O)(=O)[N-]C(=O)CCC(C)CC	REAL250004885573	0	39	-1.0	-47.81	322.93	3.91	-43.90
C=CCCCS(=O)(=O)[N-]C(=O)C1(OCC)CCCC1	REAL250004885574	0	41	-1.0	-49.36	335.47	2.99	-46.37
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004885575	0	35	-1.0	-55.44	309.59	3.41	-52.03
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004885576	0	36	-1.0	-54.22	316.14	1.52	-52.70
C=CCCCS(=O)(=O)[N-]C(=O)C1CCOC1CC	REAL250004885577	0	38	-1.0	-49.32	315.68	1.96	-47.36
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004885578	0	35	-1.0	-49.04	303.70	1.17	-47.87
C=CCCCS(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004885579	0	45	-1.0	-47.50	363.87	5.21	-42.29
C=CCCCS(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004885580	0	43	-1.0	-49.65	355.47	3.13	-46.52
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004885581	0	37	-1.0	-49.24	305.95	3.46	-45.78
C=CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004885582	0	31	-1.0	-52.75	294.80	3.27	-49.48
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004885583	0	34	-1.0	-52.79	303.43	2.81	-49.98
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004885584	0	38	-1.0	-51.09	332.06	5.54	-45.55
C=CCCCS(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004885585	0	44	-1.0	-49.47	354.93	6.13	-43.34
C=CCCCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004885586	0	28	-1.0	-48.49	268.46	0.80	-47.69
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004885587	0	28	-1.0	-50.81	286.67	3.00	-47.81
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=C1	REAL250004885588	0	40	-1.0	-51.48	348.29	4.53	-46.95
C=CCCCS(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004885589	0	38	-1.0	-52.54	320.67	2.61	-49.93
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC(CCC)=N1	REAL250004885590	0	36	-1.0	-52.21	323.99	0.28	-51.93
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004885591	0	37	-1.0	-52.34	334.11	1.06	-51.28
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004885592	0	30	-1.0	-50.70	280.52	-0.37	-51.07
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004885593	0	35	0.0	-57.96	312.21	5.48	-52.48
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004885593	1	34	-1.0	-47.88	308.79	4.97	-42.91
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004885594	0	34	-1.0	-53.68	308.37	2.93	-50.75
C=CCCCS(=O)(=O)[N-]C(=O)C1(OC)CCOCC1	REAL250004885595	0	39	-1.0	-49.31	312.51	2.12	-47.19
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004885596	0	37	-1.0	-53.80	322.99	3.47	-50.33
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004885597	0	37	-1.0	-46.60	324.35	3.44	-43.16
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004885598	0	31	-1.0	-52.46	301.63	1.60	-50.86
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004885599	0	38	-1.0	-54.10	323.73	3.91	-50.19
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004885600	0	38	-1.0	-48.74	314.52	3.98	-44.76
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004885601	0	37	-1.0	-52.48	334.05	2.21	-50.27
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004885602	0	31	-1.0	-51.06	291.08	3.20	-47.86
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C(C)=C1	REAL250004885603	0	40	-1.0	-60.26	347.15	3.28	-56.98
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004885604	0	36	-1.0	-49.29	322.41	1.14	-48.15
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004885605	0	38	-1.0	-48.25	315.75	4.47	-43.78
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1F	REAL250004885606	0	37	-1.0	-52.35	330.98	4.88	-47.47
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(C)=C1	REAL250004885607	0	39	-1.0	-47.89	341.84	3.84	-44.05
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004885608	0	35	-1.0	-45.88	315.18	2.99	-42.89
C=CCCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004885609	0	28	-1.0	-47.27	267.65	2.13	-45.14
C=CCCCS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004885610	0	39	-1.0	-56.48	341.45	4.25	-52.23
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004885611	0	40	-1.0	-50.44	323.20	4.09	-46.35
C=CCCCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004885612	0	28	-1.0	-46.75	280.35	2.03	-44.72
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004885613	0	40	-1.0	-50.05	338.19	4.74	-45.31
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004885614	0	38	-1.0	-52.02	327.86	0.66	-51.36
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004885615	0	43	-1.0	-49.86	337.33	4.60	-45.26
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C=C	REAL250004885616	0	36	-1.0	-46.45	313.12	1.82	-44.63
C=CCCCS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004885617	0	39	-1.0	-47.80	326.20	4.02	-43.78
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC1CCC	REAL250004885618	0	43	-1.0	-50.94	349.62	5.16	-45.78
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004885619	0	31	-1.0	-49.10	299.92	1.62	-47.48
C=CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004885620	0	38	-1.0	-50.36	327.18	3.20	-47.16
C=CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004885621	0	29	-1.0	-48.22	293.57	3.00	-45.22
C=CCCCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004885622	0	27	-1.0	-52.80	266.76	0.94	-51.86
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC1CC	REAL250004885623	0	40	-1.0	-50.43	323.42	4.21	-46.22
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCCC=C	REAL250004885624	0	33	-1.0	-53.28	304.72	2.66	-50.62
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004885625	0	36	-1.0	-49.20	313.85	1.87	-47.33
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004885626	0	35	-1.0	-61.50	309.47	2.09	-59.41
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004885627	0	40	-1.0	-50.42	320.97	4.43	-45.99
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004885628	0	33	-1.0	-48.23	307.26	2.19	-46.04
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004885629	0	35	-1.0	-55.09	309.90	2.09	-53.00
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004885630	0	36	-1.0	-55.26	307.60	2.98	-52.28
C=CCCCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004885631	0	32	-1.0	-49.15	299.25	3.32	-45.83
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004885632	0	34	-1.0	-45.81	305.35	3.58	-42.23
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004885633	0	37	-1.0	-53.08	328.37	2.67	-50.41
C=CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004885634	0	37	-1.0	-51.67	325.47	2.41	-49.26
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004885635	0	34	-1.0	-47.42	314.48	2.71	-44.71
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004885636	0	35	-1.0	-50.35	308.34	4.22	-46.13
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004885637	0	41	-1.0	-48.48	332.23	2.54	-45.94
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004885638	0	33	-1.0	-50.84	302.33	0.46	-50.38
C=CCCCS(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004885639	0	36	-1.0	-55.52	319.80	-1.84	-57.36
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C1CC1	REAL250004885640	0	37	-1.0	-49.19	334.40	3.95	-45.24
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC=C	REAL250004885641	0	37	-1.0	-49.29	313.73	3.49	-45.80
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004885642	0	33	-1.0	-53.60	292.25	2.61	-50.99
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004885643	0	33	-1.0	-44.80	297.55	1.20	-43.60
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1C	REAL250004885644	0	36	-1.0	-51.22	320.93	1.02	-50.20
C=CCCCS(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004885645	0	36	-1.0	-52.56	324.34	2.97	-49.59
C=CCCCS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004885646	0	35	-1.0	-48.91	305.59	3.83	-45.08
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004885647	0	41	-1.0	-50.12	322.46	4.54	-45.58
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C=C1	REAL250004885648	0	41	-1.0	-57.15	347.03	4.97	-52.18
C=CCCCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004885649	0	32	-1.0	-55.86	292.11	2.78	-53.08
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004885650	0	31	-1.0	-51.55	294.59	3.18	-48.37
C=CCCCS(=O)(=O)[N-]C(=O)C(CCC)OC	REAL250004885651	0	37	-1.0	-49.68	319.91	2.76	-46.92
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004885652	0	31	-1.0	-58.96	285.63	1.25	-57.71
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004885653	0	30	-1.0	-54.81	290.16	2.17	-52.64
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004885654	0	34	-1.0	-55.09	308.80	0.36	-54.73
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004885655	0	28	-1.0	-55.58	278.05	2.57	-53.01
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004885656	0	40	-1.0	-48.96	331.43	2.11	-46.85
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CCC	REAL250004885657	0	37	-1.0	-49.86	318.94	4.19	-45.67
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004885658	0	27	-1.0	-49.62	267.92	0.65	-48.97
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004885659	0	36	-1.0	-59.44	317.81	0.82	-58.62
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004885660	0	38	-1.0	-47.59	313.34	2.02	-45.57
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004885661	0	41	-1.0	-51.45	337.36	3.66	-47.79
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004885662	0	33	-1.0	-53.34	299.00	-0.47	-53.81
C=CCCCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004885663	0	37	-1.0	-47.81	318.75	4.30	-43.51
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004885664	0	35	-1.0	-52.82	315.52	2.17	-50.65
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004885665	0	33	-1.0	-49.49	306.06	2.14	-47.35
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004885666	0	33	-1.0	-46.93	310.30	2.21	-44.72
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004885667	0	36	-1.0	-52.51	321.48	1.17	-51.34
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004885668	0	40	-1.0	-45.90	321.03	4.24	-41.66
C=CCCCS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004885669	0	38	-1.0	-56.74	324.62	2.49	-54.25
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC)O1	REAL250004885670	0	36	-1.0	-49.83	320.35	0.28	-49.55
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004885671	0	34	-1.0	-51.26	308.44	0.42	-50.84
C=CCCCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004885672	0	37	-1.0	-48.21	311.05	3.68	-44.53
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004885673	0	31	-1.0	-52.30	298.58	1.99	-50.31
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004885674	0	38	-1.0	-53.17	321.87	0.80	-52.37
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004885675	0	35	-1.0	-46.36	306.11	3.47	-42.89
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004885676	0	33	-1.0	-56.50	300.44	-0.80	-57.30
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCCC=C	REAL250004885677	0	36	-1.0	-52.18	329.32	5.25	-46.93
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004885678	0	39	-1.0	-54.19	338.01	3.57	-50.62
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004885679	0	30	-1.0	-53.02	281.13	-0.22	-53.24
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004885680	0	40	-1.0	-48.74	341.91	5.45	-43.29
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004885681	0	33	-1.0	-46.96	309.60	2.32	-44.64
C=CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004885682	0	34	-1.0	-48.63	310.00	3.09	-45.54
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004885683	0	34	-1.0	-49.33	314.30	2.29	-47.04
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004885684	0	31	-1.0	-51.97	280.89	3.11	-48.86
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004885685	0	38	-1.0	-54.89	335.83	3.42	-51.47
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004885686	0	36	-1.0	-49.60	320.60	3.00	-46.60
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC=C	REAL250004885687	0	35	-1.0	-47.84	308.03	3.48	-44.36
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004885688	0	40	-1.0	-51.51	332.46	1.95	-49.56
C=CCCCS(=O)(=O)[N-]C(=O)CC1=NC=CC=C1OC	REAL250004885689	0	37	-1.0	-56.28	327.51	1.69	-54.59
C=CCCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004885690	0	32	-1.0	-47.80	284.28	0.50	-47.30
C=CCCCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004885691	0	34	-1.0	-47.90	303.63	3.31	-44.59
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)C=C1	REAL250004885692	0	38	-1.0	-58.43	327.62	4.26	-54.17
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004885693	0	37	-1.0	-50.02	308.10	3.64	-46.38
C=CCCCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004885694	0	31	-1.0	-50.71	301.44	2.13	-48.58
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004885695	0	37	-1.0	-47.10	316.63	3.79	-43.31
C=CCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004885696	0	40	-1.0	-47.33	321.85	4.22	-43.11
C=CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004885697	0	37	-1.0	-52.11	333.50	2.70	-49.41
C=CCCCS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004885698	0	37	-1.0	-52.88	329.49	4.04	-48.84
C=CCCCS(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004885699	0	34	-1.0	-47.09	309.50	3.47	-43.62
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(OCC)C1	REAL250004885700	0	38	-1.0	-48.44	326.07	2.43	-46.01
C=CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004885701	0	37	-1.0	-53.04	333.46	2.67	-50.37
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004885702	0	38	-1.0	-51.64	336.52	3.35	-48.29
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004885703	0	37	-1.0	-49.86	326.95	3.75	-46.11
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004885704	0	38	-1.0	-47.83	321.00	0.43	-47.40
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004885705	0	36	-1.0	-45.93	318.93	3.86	-42.07
C=CCCCS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004885706	0	41	-1.0	-50.98	344.08	4.15	-46.83
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004885707	0	39	-1.0	-48.46	322.24	2.37	-46.09
C=CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004885708	0	41	-1.0	-48.78	328.72	5.02	-43.76
C=CCCCS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004885709	0	41	-1.0	-51.96	333.48	4.74	-47.22
C=CCCCS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004885710	0	38	-1.0	-51.68	318.36	4.40	-47.28
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004885711	0	32	-1.0	-53.65	294.29	1.20	-52.45
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004885712	0	36	-1.0	-53.64	302.21	1.63	-52.01
C=CCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CN(C)N=C1	REAL250004885713	0	40	-1.0	-50.50	345.30	3.19	-47.31
C=CCCCS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004885714	0	42	-1.0	-47.44	347.70	4.81	-42.63
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004885715	0	38	-1.0	-48.67	311.79	2.10	-46.57
C=CCCCS(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004885716	0	41	-1.0	-52.64	338.20	3.15	-49.49
C=CCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004885717	0	37	-1.0	-52.06	312.95	3.12	-48.94
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004885718	0	37	-1.0	-48.73	311.00	3.82	-44.91
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004885719	0	34	-1.0	-47.67	317.86	2.59	-45.08
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)CC(F)F	REAL250004885720	0	36	-1.0	-46.63	310.98	4.03	-42.60
C=CCCCS(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004885721	0	40	-1.0	-51.81	329.83	3.19	-48.62
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004885722	0	43	-1.0	-50.64	344.16	4.70	-45.94
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004885723	0	34	-1.0	-59.14	304.06	1.90	-57.24
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CN(C)N=C1	REAL250004885724	0	40	-1.0	-49.26	344.49	3.25	-46.01
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004885725	0	38	-1.0	-51.08	332.07	5.54	-45.54
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004885726	0	30	-1.0	-45.66	293.51	2.31	-43.35
C=CCCCS(=O)(=O)[N-]C(=O)C(CCC)CC(C)C	REAL250004885727	0	45	-1.0	-48.41	359.19	5.79	-42.62
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)CC(C)C	REAL250004885728	0	42	-1.0	-48.09	337.33	5.04	-43.05
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004885729	0	39	-1.0	-49.44	321.80	3.13	-46.31
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004885730	0	38	-1.0	-59.73	327.43	2.89	-56.84
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004885731	0	34	-1.0	-48.18	299.08	2.40	-45.78
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004885732	0	40	-1.0	-46.62	328.93	2.20	-44.42
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004885733	0	37	-1.0	-52.31	311.08	3.75	-48.56
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC)=N1	REAL250004885734	0	36	-1.0	-56.08	319.89	3.11	-52.97
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004885735	0	36	-1.0	-56.80	316.26	2.85	-53.95
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004885736	0	34	-1.0	-46.86	305.21	3.42	-43.44
C=CCCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=N1	REAL250004885737	0	37	-1.0	-54.77	330.41	2.30	-52.47
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCCC1	REAL250004885738	0	41	-1.0	-49.29	333.94	5.37	-43.92
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004885739	0	35	-1.0	-53.79	318.60	0.59	-53.20
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004885740	0	30	-1.0	-43.89	283.62	2.33	-41.56
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004885741	0	36	-1.0	-49.96	302.57	3.93	-46.03
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CCC)NC=C1	REAL250004885742	0	38	-1.0	-57.28	329.25	3.43	-53.85
C=CCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004885743	0	40	-1.0	-50.81	332.44	3.73	-47.08
C=CCCCS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004885744	0	33	-1.0	-51.90	306.43	3.53	-48.37
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004885745	0	38	-1.0	-49.21	313.44	4.38	-44.83
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004885746	0	34	-1.0	-49.31	302.96	4.25	-45.06
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004885747	0	34	-1.0	-60.82	307.40	3.23	-57.59
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004885748	0	31	-1.0	-48.78	285.26	2.83	-45.95
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004885749	0	38	-1.0	-45.38	322.60	1.72	-43.66
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004885750	0	37	-1.0	-47.28	321.09	2.59	-44.69
C=CCCCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004885751	0	32	-1.0	-49.29	289.62	3.25	-46.04
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004885752	0	40	-1.0	-47.94	315.99	4.06	-43.88
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCC=C)N=N1	REAL250004885753	0	37	-1.0	-51.63	337.01	1.97	-49.66
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004885754	0	37	-1.0	-49.37	312.67	3.82	-45.55
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004885755	0	31	-1.0	-47.94	294.71	3.17	-44.77
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=C)C	REAL250004885756	0	37	-1.0	-48.00	309.75	3.30	-44.70
C=CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1COC	REAL250004885757	0	34	-1.0	-49.61	311.90	0.56	-49.05
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004885758	0	41	-1.0	-49.53	335.78	4.80	-44.73
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004885759	0	38	-1.0	-49.58	319.73	4.33	-45.25
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004885760	0	34	-1.0	-56.22	307.35	1.02	-55.20
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004885761	0	34	-1.0	-59.19	306.94	2.11	-57.08
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004885762	0	38	-1.0	-50.40	323.05	4.46	-45.94
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004885763	0	33	-1.0	-47.31	290.91	2.15	-45.16
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004885764	0	39	-1.0	-60.19	332.73	4.77	-55.42
C=CCCCS(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004885765	0	38	-1.0	-48.35	327.85	2.26	-46.09
C=CCCCS(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004885766	0	34	-1.0	-42.37	314.67	3.71	-38.66
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(C)C	REAL250004885767	0	40	-1.0	-48.84	342.23	4.14	-44.70
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC(C)=N1	REAL250004885768	0	38	-1.0	-48.98	336.57	2.96	-46.02
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004885769	0	44	-1.0	-49.52	346.30	5.50	-44.02
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004885770	0	36	-1.0	-58.18	318.36	0.48	-57.70
C=CCCCS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004885771	0	34	-1.0	-57.69	306.18	1.94	-55.75
C=CCCCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004885772	0	34	-1.0	-52.02	294.73	3.38	-48.64
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC=C)N=N1	REAL250004885773	0	34	-1.0	-52.32	315.50	1.20	-51.12
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004885774	0	37	-1.0	-52.27	326.62	1.77	-50.50
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004885775	0	43	-1.0	-50.24	354.05	5.13	-45.11
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1C	REAL250004885776	0	40	-1.0	-52.86	344.48	3.23	-49.63
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004885777	0	38	-1.0	-54.11	330.97	5.68	-48.43
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004885778	0	32	-1.0	-49.54	297.18	1.96	-47.58
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N(C)C)C=N1	REAL250004885779	0	37	-1.0	-54.86	327.00	1.31	-53.55
C=CCCCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004885780	0	34	-1.0	-48.25	307.99	3.25	-45.00
C=CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004885781	0	37	-1.0	-49.67	323.93	3.62	-46.05
C=CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004885782	0	37	-1.0	-53.45	325.55	4.67	-48.78
C=CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004885783	0	37	-1.0	-51.02	323.89	3.61	-47.41
C=CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004885784	0	35	-1.0	-51.93	311.23	3.77	-48.16
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004885785	0	40	-1.0	-49.23	327.14	4.35	-44.88
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004885786	0	38	-1.0	-57.56	327.84	3.23	-54.33
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004885787	0	44	-1.0	-49.92	352.88	5.50	-44.42
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004885788	0	38	-1.0	-50.66	324.92	4.74	-45.92
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004885789	0	39	-1.0	-49.95	317.43	4.45	-45.50
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004885790	0	37	-1.0	-43.57	321.71	4.09	-39.48
C=CCCCS(=O)(=O)[N-]C(=O)CC1=NN(CC)C=C1	REAL250004885791	0	37	-1.0	-57.94	327.71	2.80	-55.14
C=CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004885792	0	33	-1.0	-51.30	290.92	1.18	-50.12
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O	REAL250004885793	0	40	-1.0	-57.58	340.24	0.96	-56.62
C=CCCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004885794	0	41	-1.0	-51.03	340.48	5.24	-45.79
C=CCCCS(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004885795	0	38	-1.0	-47.71	337.19	4.32	-43.39
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CCC	REAL250004885796	0	39	-1.0	-49.81	320.29	3.65	-46.16
C=CCCCS(=O)(=O)[N-]C(=O)CC1(C#N)CCCCC1	REAL250004885797	0	41	-1.0	-53.50	336.84	4.08	-49.42
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004885798	0	38	-1.0	-49.97	329.01	3.84	-46.13
C=CCCCS(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004885799	0	39	-1.0	-47.12	325.70	2.68	-44.44
C=CCCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004885800	0	40	-1.0	-50.09	327.73	4.09	-46.00
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004885801	0	34	-1.0	-56.58	314.80	1.25	-55.33
C=CCCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004885802	0	38	-1.0	-53.72	335.67	3.74	-49.98
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004885803	0	35	-1.0	-44.53	316.41	4.02	-40.51
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004885804	0	35	-1.0	-48.82	296.63	3.74	-45.08
C=CCCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004885805	0	35	-1.0	-49.25	313.64	3.51	-45.74
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004885806	0	31	-1.0	-50.69	291.90	2.18	-48.51
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004885807	0	40	-1.0	-53.66	338.60	5.26	-48.40
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC(C)=N1	REAL250004885808	0	40	-1.0	-47.90	343.05	3.18	-44.72
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004885809	0	38	-1.0	-49.52	313.39	4.30	-45.22
C=CCCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004885810	0	39	-1.0	-50.47	341.88	3.98	-46.49
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004885811	0	34	-1.0	-52.82	309.75	4.41	-48.41
C=CCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004885812	0	39	-1.0	-50.21	324.77	1.58	-48.63
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004885813	0	34	-1.0	-48.77	309.30	3.67	-45.10
C=CCCCS(=O)(=O)[N-]C(=O)CCOCCCOC	REAL250004885814	0	41	-1.0	-46.43	354.84	1.10	-45.33
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(COC)=C1	REAL250004885815	0	37	-1.0	-50.81	331.86	1.50	-49.31
C=CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004885816	0	34	-1.0	-50.77	305.45	2.95	-47.82
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004885817	0	35	-1.0	-56.23	309.57	2.99	-53.24
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(F)CCCC	REAL250004885818	0	39	-1.0	-47.14	331.10	4.01	-43.13
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004885819	0	34	-1.0	-44.99	303.51	0.63	-44.36
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004885820	0	39	-1.0	-59.86	329.87	4.72	-55.14
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004885821	0	38	-1.0	-52.40	330.97	5.69	-46.71
C=CCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004885822	0	41	-1.0	-52.13	332.94	4.19	-47.94
C=CCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004885823	0	37	-1.0	-47.83	324.29	3.67	-44.16
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004885824	0	37	-1.0	-50.38	307.58	3.41	-46.97
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004885825	0	44	-1.0	-49.77	350.53	5.39	-44.38
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1CC	REAL250004885826	0	38	-1.0	-53.48	314.59	3.31	-50.17
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004885827	0	41	-1.0	-48.87	334.16	2.79	-46.08
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004885828	0	34	-1.0	-52.92	310.96	1.32	-51.60
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004885829	0	34	-1.0	-46.11	306.52	3.36	-42.75
C=CCCCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004885830	0	31	-1.0	-56.14	291.73	1.72	-54.42
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004885831	0	41	-1.0	-49.32	335.48	4.61	-44.71
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004885832	0	41	-1.0	-48.76	345.51	3.04	-45.72
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004885833	0	30	-1.0	-59.29	282.17	1.76	-57.53
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004885834	0	31	-1.0	-52.85	283.37	2.14	-50.71
C=CCCCS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004885835	0	35	-1.0	-49.19	307.59	0.60	-48.59
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004885836	0	36	-1.0	-52.15	314.96	1.51	-50.64
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004885837	0	37	-1.0	-47.02	322.97	3.63	-43.39
C=CCCCS(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004885838	0	44	-1.0	-50.92	340.47	5.44	-45.48
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004885839	0	32	-1.0	-45.94	298.54	1.70	-44.24
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004885840	0	44	-1.0	-48.89	357.00	5.79	-43.10
C=CCCCS(=O)(=O)[N-]C(=O)C(CCC)OCC	REAL250004885841	0	40	-1.0	-50.38	341.42	3.75	-46.63
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004885842	0	35	-1.0	-48.54	304.24	1.46	-47.08
C=CCCCS(=O)(=O)[N-]C(=O)C(OCC)C1CC1	REAL250004885843	0	38	-1.0	-52.04	328.26	3.95	-48.09
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004885844	0	32	-1.0	-51.01	304.34	3.76	-47.25
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004885845	0	40	-1.0	-54.16	341.96	5.50	-48.66
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004885846	0	35	-1.0	-51.91	315.82	2.82	-49.09
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004885847	0	39	-1.0	-46.56	334.30	3.63	-42.93
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004885848	0	30	-1.0	-52.98	287.63	1.34	-51.64
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004885849	0	30	-1.0	-47.57	276.58	-2.22	-49.79
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004885850	0	41	-1.0	-49.95	337.72	5.03	-44.92
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCC	REAL250004885851	0	37	-1.0	-48.50	324.01	3.36	-45.14
C=CCCCS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004885852	0	34	-1.0	-48.45	306.06	3.75	-44.70
C=CCCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004885852	1	35	0.0	-44.24	309.48	4.26	-39.98
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1C	REAL250004885853	0	38	-1.0	-53.28	325.79	3.60	-49.68
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=CNC1=O	REAL250004885854	0	37	-1.0	-66.56	327.37	2.26	-64.30
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004885855	0	31	-1.0	-46.57	295.73	2.24	-44.33
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004885856	0	40	-1.0	-50.29	346.97	5.50	-44.79
C=CCCCS(=O)(=O)[N-]C(=O)C1(OCC)CCC1	REAL250004885857	0	38	-1.0	-49.31	320.67	2.38	-46.93
C=CCCCS(=O)(=O)[N-]C(=O)C(CCCC)C(C)C	REAL250004885858	0	45	-1.0	-48.37	356.96	5.64	-42.73
C=CCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004885859	0	38	-1.0	-50.51	323.18	3.38	-47.13
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004885860	0	33	-1.0	-49.12	290.19	1.33	-47.79
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004885861	0	35	-1.0	-49.32	298.40	3.81	-45.51
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004885862	0	41	-1.0	-49.13	337.69	5.04	-44.09
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004885863	0	31	-1.0	-57.52	300.75	1.75	-55.77
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004885864	0	28	-1.0	-51.11	286.68	3.01	-48.10
C=CCCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CS1	REAL250004885865	0	35	-1.0	-48.47	322.68	4.49	-43.98
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004885866	0	35	-1.0	-49.79	302.80	3.83	-45.96
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004885867	0	36	-1.0	-53.50	322.34	1.45	-52.05
C=CCCCS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004885868	0	34	-1.0	-51.99	306.13	2.08	-49.91
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004885869	0	37	-1.0	-49.99	331.24	3.85	-46.14
C=CCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004885870	0	28	-1.0	-51.71	286.65	2.95	-48.76
C=CCCCS(=O)(=O)[N-]C(=O)CC(CC)C(C)(C)C	REAL250004885871	0	45	-1.0	-47.56	346.01	4.50	-43.06
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1CC	REAL250004885872	0	37	-1.0	-48.36	322.14	4.95	-43.41
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004885873	0	31	-1.0	-50.29	298.81	2.58	-47.71
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004885874	0	30	-1.0	-49.29	286.63	-0.97	-50.26
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004885875	0	33	-1.0	-52.07	302.97	2.64	-49.43
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004885876	0	36	-1.0	-58.95	318.27	1.23	-57.72
C=CCCCS(=O)(=O)[N-]C(=O)C(OCC)C(C)C	REAL250004885877	0	40	-1.0	-51.24	332.78	3.89	-47.35
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004885878	0	40	-1.0	-46.44	334.82	1.22	-45.22
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004885879	0	37	-1.0	-45.19	309.93	0.84	-44.35
C=CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004885880	0	30	-1.0	-46.66	278.25	1.51	-45.15
C=CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1CC	REAL250004885881	0	33	-1.0	-46.97	299.74	2.24	-44.73
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004885882	0	35	-1.0	-49.41	316.52	3.80	-45.61
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004885883	0	36	-1.0	-66.03	318.22	-0.71	-66.74
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)NC(C)=O	REAL250004885884	0	37	-1.0	-45.98	317.02	0.33	-45.65
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004885885	0	31	-1.0	-53.53	282.64	2.43	-51.10
C=CCCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004885886	0	33	-1.0	-47.74	296.30	0.44	-47.30
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004885887	0	34	-1.0	-60.67	307.44	3.92	-56.75
C=CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004885888	0	36	-1.0	-47.68	319.61	2.84	-44.84
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004885889	0	34	-1.0	-51.62	311.68	3.94	-47.68
C=CCCCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004885890	0	38	-1.0	-52.01	313.73	4.30	-47.71
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004885891	0	34	-1.0	-53.33	300.10	3.48	-49.85
C=CCCCS(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004885892	0	41	-1.0	-51.18	333.54	3.22	-47.96
C=CCCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004885893	0	39	-1.0	-50.04	321.17	2.29	-47.75
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)OCC	REAL250004885894	0	37	-1.0	-52.68	312.45	2.53	-50.15
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004885895	0	32	-1.0	-52.31	308.97	2.71	-49.60
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004885896	0	31	-1.0	-52.86	299.56	2.61	-50.25
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004885897	0	38	-1.0	-50.55	322.89	4.63	-45.92
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004885898	0	38	-1.0	-63.81	326.46	1.99	-61.82
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004885899	0	35	-1.0	-49.59	322.80	4.49	-45.10
C=CCCCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004885900	0	35	-1.0	-47.09	302.36	1.32	-45.77
C=CCCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004885901	0	38	-1.0	-50.17	316.64	4.68	-45.49
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004885902	0	38	-1.0	-50.84	317.77	4.25	-46.59
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004885903	0	41	-1.0	-52.52	325.13	4.34	-48.18
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1C	REAL250004885904	0	37	-1.0	-49.00	321.22	1.76	-47.24
C=CCCCS(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004885905	0	37	-1.0	-45.61	315.83	2.93	-42.68
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004885906	0	29	-1.0	-53.28	272.65	0.59	-52.69
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004885907	0	34	-1.0	-61.58	305.12	2.09	-59.49
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004885908	0	38	-1.0	-46.94	316.36	1.92	-45.02
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004885909	0	39	-1.0	-49.54	307.75	4.09	-45.45
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C	REAL250004885910	0	37	-1.0	-53.06	325.83	2.72	-50.34
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004885911	0	34	-1.0	-45.93	319.97	2.69	-43.24
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004885912	0	45	-1.0	-48.85	338.50	4.30	-44.55
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC)CCNC1=O	REAL250004885913	0	38	-1.0	-49.05	315.12	0.59	-48.46
C=CCCCS(=O)(=O)[N-]C(=O)C(C)CN1C=CC(C)=N1	REAL250004885914	0	40	-1.0	-48.09	347.89	3.52	-44.57
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004885915	0	33	-1.0	-55.65	302.77	2.39	-53.26
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004885916	0	33	-1.0	-43.78	299.41	2.37	-41.41
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004885917	0	29	-1.0	-45.69	285.32	2.02	-43.67
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004885918	0	31	-1.0	-49.60	298.76	1.42	-48.18
C=CCCCS(=O)(=O)[N-]C(=O)CCCCCOCC	REAL250004885919	0	43	-1.0	-49.41	364.16	3.56	-45.85
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004885920	0	38	-1.0	-56.14	324.18	3.50	-52.64
C=CCCCS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004885921	0	30	-1.0	-54.00	277.49	1.39	-52.61
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004885922	0	33	-1.0	-46.56	303.30	4.71	-41.85
C=CCCCS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004885923	0	38	-1.0	-50.76	323.75	4.68	-46.08
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1	REAL250004885924	0	37	-1.0	-52.01	323.52	2.60	-49.41
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004885925	0	38	-1.0	-51.16	338.99	3.72	-47.44
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004885926	0	34	-1.0	-54.63	307.75	1.72	-52.91
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=N1	REAL250004885927	0	39	-1.0	-54.66	340.53	3.96	-50.70
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004885928	0	39	-1.0	-54.85	319.79	3.16	-51.69
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004885929	0	29	-1.0	-52.16	275.45	-0.83	-52.99
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004885930	0	34	-1.0	-52.00	312.14	1.04	-50.96
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004885931	0	33	-1.0	-51.07	301.56	-0.23	-51.30
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004885932	0	38	-1.0	-63.60	323.52	3.03	-60.57
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1CC	REAL250004885933	0	43	-1.0	-51.64	340.46	4.73	-46.91
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004885934	0	33	-1.0	-51.86	304.01	2.64	-49.22
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004885935	0	31	-1.0	-52.44	286.09	2.19	-50.25
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004885936	0	35	-1.0	-54.57	319.60	4.73	-49.84
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004885937	0	35	-1.0	-48.53	320.48	4.75	-43.78
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004885938	0	34	-1.0	-53.60	306.86	3.66	-49.94
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004885939	0	35	-1.0	-62.53	303.14	0.67	-61.86
C=CCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004885940	0	34	-1.0	-49.93	300.07	-1.02	-50.95
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004885941	0	31	-1.0	-50.24	280.90	1.51	-48.73
C=CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC(C)=NO2)CC1	REAL250004885942	0	37	-1.0	-46.98	327.88	4.14	-42.84
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004885943	0	33	-1.0	-59.07	302.89	1.98	-57.09
C=CCCCS(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004885944	0	40	-1.0	-52.12	335.73	0.58	-51.54
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)CCC	REAL250004885945	0	39	-1.0	-47.88	320.17	4.52	-43.36
C=CCCCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004885946	0	36	-1.0	-51.85	319.60	4.93	-46.92
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004885947	0	39	-1.0	-45.96	321.89	3.70	-42.26
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004885948	0	38	-1.0	-48.64	312.33	4.23	-44.41
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C=C1	REAL250004885949	0	38	-1.0	-57.60	327.75	4.43	-53.17
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004885950	0	34	-1.0	-50.59	300.87	3.15	-47.44
C=CCCCS(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004885951	0	41	-1.0	-47.87	335.93	4.05	-43.82
C=CCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004885952	0	35	-1.0	-47.09	305.29	-0.31	-47.40
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC	REAL250004885953	0	37	-1.0	-57.83	320.94	2.97	-54.86
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004885954	0	32	-1.0	-51.07	304.18	3.65	-47.42
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004885955	0	38	-1.0	-48.57	328.65	4.99	-43.58
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C=C	REAL250004885956	0	37	-1.0	-45.53	306.00	3.38	-42.15
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004885957	0	44	-1.0	-50.85	365.05	5.56	-45.29
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004885958	0	35	-1.0	-52.66	300.95	2.27	-50.39
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004885959	0	39	-1.0	-48.53	329.05	3.03	-45.50
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC(C)C)C=C1	REAL250004885960	0	40	-1.0	-58.63	344.11	3.68	-54.95
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004885961	0	41	-1.0	-53.29	340.89	3.29	-50.00
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004885962	0	38	-1.0	-50.01	320.06	1.69	-48.32
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(=C)CC1	REAL250004885963	0	38	-1.0	-48.64	318.68	4.17	-44.47
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004885964	0	41	-1.0	-48.54	324.74	4.57	-43.97
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004885965	0	38	-1.0	-52.34	326.14	3.63	-48.71
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004885966	0	35	-1.0	-49.86	312.09	3.40	-46.46
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004885967	0	33	-1.0	-44.34	299.57	2.36	-41.98
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004885968	0	38	-1.0	-49.59	312.50	2.89	-46.70
C=CCCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004885969	0	37	-1.0	-52.11	331.39	2.76	-49.35
C=CCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004885970	0	38	-1.0	-50.26	314.34	4.43	-45.83
C=CCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004885971	0	35	-1.0	-49.91	298.83	4.13	-45.78
C=CCCCS(=O)(=O)[N-]C(=O)C1(OC)CCSC1	REAL250004885972	0	36	-1.0	-44.53	312.63	1.76	-42.77
C=CCCCS(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004885973	0	44	-1.0	-51.46	352.12	5.80	-45.66
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004885974	0	34	-1.0	-56.33	309.62	2.63	-53.70
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C(=C)C	REAL250004885975	0	39	-1.0	-49.86	327.00	2.75	-47.11
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004885976	0	38	-1.0	-60.51	323.88	-0.26	-60.77
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004885977	0	38	-1.0	-49.69	316.44	4.06	-45.63
C#CCSCC(=O)[N-]S(=O)(=O)CCCC=C	REAL250004885978	0	30	-1.0	-50.22	294.44	3.04	-47.18
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)=O)=C1	REAL250004885979	0	35	-1.0	-56.43	319.70	2.27	-54.16
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004885980	0	29	-1.0	-58.96	273.24	0.89	-58.07
C=CCCCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004885981	0	34	-1.0	-46.98	292.57	2.73	-44.25
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004885982	0	35	-1.0	-59.83	318.14	-0.34	-60.17
C=CCCCS(=O)(=O)[N-]C(=O)C1C(C)C1OCC	REAL250004885983	0	38	-1.0	-46.71	326.14	2.53	-44.18
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004885984	0	35	-1.0	-50.19	313.41	2.23	-47.96
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004885985	0	30	-1.0	-47.10	279.13	1.58	-45.52
C=CCCCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004885986	0	32	-1.0	-45.38	295.08	1.34	-44.04
C=CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004885987	0	35	-1.0	-51.93	300.11	3.78	-48.15
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004885988	0	35	-1.0	-59.18	318.62	4.13	-55.05
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004885989	0	38	-1.0	-48.64	316.13	4.33	-44.31
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004885990	0	37	-1.0	-55.43	316.85	3.83	-51.60
C=CCCCS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004885991	0	41	-1.0	-49.04	329.47	4.98	-44.06
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004885992	0	35	-1.0	-48.22	318.60	4.59	-43.63
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004885993	0	35	-1.0	-49.83	299.54	3.50	-46.33
C=CCCCS(=O)(=O)[N-]C(=O)C1(CCCC)CC1	REAL250004885994	0	40	-1.0	-51.72	340.04	4.71	-47.01
C=CCCCS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004885995	0	33	-1.0	-55.88	300.31	2.36	-53.52
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004885996	0	45	-1.0	-51.38	341.31	4.28	-47.10
C=CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004885997	0	40	-1.0	-48.34	335.19	3.26	-45.08
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004885998	0	33	-1.0	-49.46	301.08	2.36	-47.10
C=CCCCS(=O)(=O)[N-]C(=O)CC(C=C)CC	REAL250004885999	0	37	-1.0	-46.55	315.68	3.75	-42.80
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004886000	0	38	-1.0	-49.35	335.60	3.20	-46.15
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004886001	0	34	-1.0	-58.62	309.66	4.93	-53.69
C=CCCCS(=O)(=O)[N-]C(=O)CC1(C=C)CCCCC1	REAL250004886002	0	44	-1.0	-46.91	340.54	4.86	-42.05
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(=O)OCC	REAL250004886003	0	37	-1.0	-48.10	332.17	3.59	-44.51
C=CCCCS(=O)(=O)[N-]C(=O)CC1=NN(C(C)C)C=C1	REAL250004886004	0	40	-1.0	-58.04	346.40	3.33	-54.71
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004886005	0	38	-1.0	-51.52	331.49	3.26	-48.26
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004886006	0	33	-1.0	-53.75	306.10	2.07	-51.68
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004886007	0	38	-1.0	-49.71	326.26	4.07	-45.64
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004886008	0	36	-1.0	-61.42	316.70	4.29	-57.13
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004886009	0	36	-1.0	-50.17	322.46	3.09	-47.08
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004886010	0	43	0.0	-38.52	337.80	3.93	-34.59
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004886010	1	43	0.0	-39.74	338.73	3.98	-35.76
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004886010	1	42	-1.0	-51.44	337.67	1.94	-49.50
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004886011	0	34	-1.0	-47.28	315.38	2.98	-44.30
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1CC	REAL250004886012	0	38	-1.0	-47.99	320.41	2.10	-45.89
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004886013	0	40	-1.0	-50.47	338.18	5.23	-45.24
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004886014	0	33	-1.0	-49.33	304.93	-0.05	-49.38
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004886015	0	33	-1.0	-51.54	304.77	-1.82	-53.36
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004886016	0	33	-1.0	-44.71	303.83	-0.16	-44.87
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004886017	0	36	-1.0	-44.32	307.31	3.16	-41.16
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004886018	0	35	-1.0	-49.02	303.69	1.17	-47.85
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004886019	0	28	-1.0	-46.02	270.63	1.60	-44.42
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004886020	0	37	-1.0	-51.70	311.53	3.81	-47.89
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004886021	0	43	-1.0	-51.49	338.33	4.28	-47.21
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004886022	0	36	-1.0	-54.75	315.11	2.95	-51.80
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004886023	0	35	-1.0	-49.02	299.30	3.48	-45.54
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004886024	0	38	-1.0	-50.08	311.77	1.45	-48.63
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004886025	0	33	-1.0	-57.76	302.84	1.99	-55.77
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004886026	0	36	-1.0	-56.55	316.34	2.89	-53.66
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004886027	0	38	-1.0	-60.65	327.36	3.60	-57.05
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004886028	0	38	-1.0	-49.22	332.56	3.84	-45.38
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004886029	0	41	-1.0	-47.32	327.05	2.45	-44.87
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC=C)N=C1	REAL250004886030	0	35	-1.0	-51.13	320.50	2.71	-48.42
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004886031	0	43	-1.0	-50.38	340.50	4.64	-45.74
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)COC1	REAL250004886032	0	41	-1.0	-50.24	334.38	2.32	-47.92
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004886033	0	33	-1.0	-60.89	300.18	0.72	-60.17
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004886034	0	36	-1.0	-46.35	322.48	3.14	-43.21
C=CCCCS(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004886035	0	43	-1.0	-50.04	347.07	4.82	-45.22
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004886036	0	44	-1.0	-49.32	357.10	5.35	-43.97
C=CCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004886037	0	45	-1.0	-48.67	352.82	5.35	-43.32
C=CCCCS(=O)(=O)[N-]C(=O)C1C2CCC(C2)C1(C)C	REAL250004886038	0	44	-1.0	-51.16	338.55	4.86	-46.30
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004886039	0	32	-1.0	-40.30	290.43	0.80	-39.50
C=CCCCS(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004886040	0	34	-1.0	-48.66	303.75	-0.49	-49.15
C=CCCCS(=O)(=O)[N-]C(=O)CC1(C(=C)F)CCC1	REAL250004886041	0	38	-1.0	-46.18	322.28	4.15	-42.03
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004886042	0	32	-1.0	-50.33	307.11	4.04	-46.29
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004886043	0	34	-1.0	-55.28	313.88	-1.34	-56.62
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004886044	0	34	-1.0	-64.40	312.53	-1.52	-65.92
C=CCCCS(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004886045	0	41	-1.0	-52.19	337.75	3.86	-48.33
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004886046	0	37	-1.0	-46.27	327.08	4.21	-42.06
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004886047	0	33	-1.0	-53.05	304.39	2.27	-50.78
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004886048	0	36	-1.0	-49.64	306.02	2.02	-47.62
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004886049	0	40	-1.0	-48.03	337.27	4.67	-43.36
C=CCCCS(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004886050	0	41	-1.0	-49.55	332.10	2.47	-47.08
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004886051	0	35	-1.0	-49.99	316.41	1.81	-48.18
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)(C)C	REAL250004886052	0	40	-1.0	-47.67	330.23	4.53	-43.14
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004886053	0	41	-1.0	-51.23	335.53	5.06	-46.17
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004886054	0	38	-1.0	-54.26	319.42	2.35	-51.91
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004886055	0	38	-1.0	-49.39	308.70	4.17	-45.22
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004886056	0	37	-1.0	-54.44	325.66	3.13	-51.31
C=CCCCS(=O)(=O)[N-]C(=O)C1=CSC(CC)=N1	REAL250004886057	0	33	-1.0	-54.88	310.91	1.88	-53.00
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004886058	0	41	-1.0	-49.01	329.72	4.99	-44.02
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004886059	0	41	-1.0	-47.72	330.10	4.83	-42.89
C=CCCCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004886060	0	36	-1.0	-50.83	304.66	2.11	-48.72
C=CCCCS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004886061	0	41	-1.0	-52.26	333.42	4.74	-47.52
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004886062	0	34	-1.0	-50.77	308.96	2.92	-47.85
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004886063	0	35	-1.0	-53.09	317.60	3.91	-49.18
C=CCCCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004886064	0	37	-1.0	-48.03	313.60	3.88	-44.15
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004886065	0	39	-1.0	-52.54	319.52	4.81	-47.73
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004886066	0	41	-1.0	-50.29	332.15	4.80	-45.49
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CCC	REAL250004886067	0	40	-1.0	-51.71	337.53	5.68	-46.03
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004886068	0	34	-1.0	-69.13	306.63	3.10	-66.03
C=CCCCS(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004886069	0	37	-1.0	-55.59	331.96	3.95	-51.64
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004886070	0	35	-1.0	-51.44	314.08	4.68	-46.76
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004886071	0	35	-1.0	-50.02	320.49	4.75	-45.27
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004886072	0	41	-1.0	-49.54	324.69	4.73	-44.81
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004886073	0	33	-1.0	-48.01	300.28	2.14	-45.87
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004886074	0	37	-1.0	-57.12	323.68	2.35	-54.77
C=CCCCS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004886075	0	35	-1.0	-51.92	304.79	2.68	-49.24
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004886076	0	41	-1.0	-48.82	331.73	5.02	-43.80
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004886077	0	30	-1.0	-46.89	289.51	1.73	-45.16
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004886078	0	34	-1.0	-66.61	308.30	4.70	-61.91
C=CCCCS(=O)(=O)[N-]C(=O)CCOCCOCC	REAL250004886079	0	41	-1.0	-47.92	355.15	1.46	-46.46
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004886080	0	39	-1.0	-53.88	332.72	2.95	-50.93
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004886081	0	33	-1.0	-43.61	289.57	2.48	-41.13
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004886082	0	38	-1.0	-54.07	319.68	0.06	-54.01
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004886083	0	34	-1.0	-48.25	316.02	3.95	-44.30
C=CCCCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004886084	0	33	-1.0	-51.90	290.21	2.34	-49.56
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004886085	0	34	-1.0	-50.73	298.58	3.34	-47.39
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004886086	0	35	-1.0	-44.53	316.41	4.02	-40.51
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004886087	0	38	-1.0	-53.67	325.56	5.59	-48.08
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004886088	0	31	-1.0	-49.91	301.71	2.04	-47.87
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(C)=C1	REAL250004886089	0	38	-1.0	-52.54	331.23	3.65	-48.89
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004886090	0	32	-1.0	-58.34	302.84	2.82	-55.52
C=CCCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004886091	0	35	-1.0	-48.36	312.88	4.03	-44.33
C=CCCCS(=O)(=O)[N-]C(=O)CCCC(=C)C	REAL250004886092	0	37	-1.0	-47.83	321.59	3.97	-43.86
C#CCC1(C(=O)[N-]S(=O)(=O)CCCC=C)CCCCO1	REAL250004886093	0	40	-1.0	-50.24	336.49	3.45	-46.79
C=CCCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004886094	0	37	-1.0	-48.97	322.17	1.47	-47.50
C=CCCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004886095	0	32	-1.0	-49.79	294.73	2.36	-47.43
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=C1C	REAL250004886096	0	40	-1.0	-52.48	347.33	3.48	-49.00
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC)N=C1	REAL250004886097	0	40	-1.0	-51.31	345.86	3.39	-47.92
C=CCCCS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004886098	0	31	-1.0	-50.79	298.29	1.86	-48.93
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004886099	0	41	-1.0	-46.41	332.44	2.59	-43.82
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)C(C)C	REAL250004886100	0	39	-1.0	-46.89	314.56	4.32	-42.57
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004886101	0	33	-1.0	-52.55	300.60	0.95	-51.60
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC=C	REAL250004886102	0	38	-1.0	-52.25	329.48	5.48	-46.77
C=CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004886103	0	44	-1.0	-51.53	339.81	4.71	-46.82
C=CCCCS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004886104	0	32	-1.0	-50.60	305.62	2.06	-48.54
C=CCCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004886105	0	37	-1.0	-49.52	312.13	3.70	-45.82
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004886106	0	33	-1.0	-46.58	300.53	2.37	-44.21
C=CCCCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004886107	0	36	-1.0	-50.69	307.97	2.10	-48.59
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004886108	0	37	-1.0	-49.76	327.11	3.78	-45.98
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC(C)=C1	REAL250004886109	0	37	-1.0	-52.32	325.90	3.86	-48.46
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(CC)=C1	REAL250004886110	0	37	-1.0	-51.52	325.91	3.86	-47.66
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)(F)CC	REAL250004886111	0	39	-1.0	-55.50	327.51	3.70	-51.80
C=CCCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004886112	0	35	-1.0	-46.16	299.98	1.39	-44.77
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004886113	0	38	-1.0	-58.19	336.93	3.30	-54.89
C=CCCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)CC	REAL250004886114	0	45	-1.0	-47.77	356.60	4.93	-42.84
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(CCC)=C1	REAL250004886115	0	40	-1.0	-51.10	347.41	4.64	-46.46
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CO1	REAL250004886116	0	33	-1.0	-49.59	298.37	-0.50	-50.09
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004886117	0	37	-1.0	-54.88	324.72	0.89	-53.99
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004886118	0	30	-1.0	-53.89	284.53	1.16	-52.73
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004886119	0	40	-1.0	-50.39	326.54	3.90	-46.49
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=NN1C	REAL250004886120	0	40	-1.0	-49.32	340.08	3.73	-45.59
C=CCCCS(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004886121	0	31	-1.0	-46.23	297.11	3.36	-42.87
C=CCCCS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004886122	0	37	-1.0	-47.47	325.13	3.44	-44.03
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004886123	0	33	-1.0	-46.74	309.43	-3.33	-50.07
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004886124	0	36	-1.0	-49.97	320.15	3.04	-46.93
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1	REAL250004886125	0	37	-1.0	-46.76	327.48	4.75	-42.01
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004886126	0	37	-1.0	-52.88	319.30	3.76	-49.12
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004886127	0	37	-1.0	-49.73	306.07	3.34	-46.39
C=CCCCS(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004886128	0	39	-1.0	-53.26	332.34	0.70	-52.56
C=CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004886129	0	44	-1.0	-51.53	339.81	4.71	-46.82
C=CCCCS(=O)(=O)[N-]C(=O)C1=CNC=C1CC	REAL250004886130	0	35	-1.0	-58.11	308.89	2.81	-55.30
C#CC1(C(=O)[N-]S(=O)(=O)CCCC=C)CCCC1	REAL250004886131	0	36	-1.0	-50.79	312.33	3.99	-46.80
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=NN(C)C=C1	REAL250004886132	0	40	-1.0	-53.46	343.81	2.98	-50.48
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004886133	0	35	-1.0	-61.25	305.99	3.13	-58.12
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004886134	0	34	-1.0	-48.49	315.38	2.87	-45.62
C=CCCCS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004886135	0	34	-1.0	-43.76	304.46	1.97	-41.79
C=CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004886136	0	41	-1.0	-51.78	326.75	4.53	-47.25
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004886137	0	33	-1.0	-49.05	303.81	3.99	-45.06
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004886138	0	39	-1.0	-49.84	314.21	2.20	-47.64
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)CCOC	REAL250004886139	0	40	-1.0	-48.83	333.91	2.24	-46.59
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004886140	0	34	-1.0	-49.20	304.41	1.69	-47.51
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004886141	0	34	-1.0	-45.56	309.11	2.73	-42.83
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=N1	REAL250004886142	0	33	-1.0	-54.31	306.00	1.92	-52.39
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004886143	0	31	-1.0	-53.49	298.33	3.22	-50.27
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004886144	0	33	-1.0	-49.65	288.80	1.82	-47.83
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(CCC)C=C1	REAL250004886145	0	37	-1.0	-58.73	328.43	2.87	-55.86
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)CC	REAL250004886146	0	40	-1.0	-49.20	340.65	4.02	-45.18
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004886147	0	33	-1.0	-42.71	298.78	2.85	-39.86
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004886148	0	35	-1.0	-54.19	306.80	4.40	-49.79
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004886149	0	37	-1.0	-47.08	317.68	3.72	-43.36
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004886150	0	35	-1.0	-43.66	309.12	3.91	-39.75
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004886151	0	38	-1.0	-53.98	327.72	4.18	-49.80
C=CCCCS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004886152	0	37	-1.0	-48.04	311.37	-2.88	-50.92
C=CCCCS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004886153	0	35	-1.0	-49.06	306.94	-0.31	-49.37
C=CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004886154	0	36	-1.0	-46.24	321.77	4.14	-42.10
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004886155	0	39	-1.0	-49.27	326.09	2.30	-46.97
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004886156	0	37	-1.0	-57.19	323.14	3.56	-53.63
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004886157	0	38	-1.0	-55.37	326.25	4.16	-51.21
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(CC)(CC)C1	REAL250004886158	0	43	-1.0	-49.86	344.37	4.72	-45.14
C=CCCCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004886159	0	29	-1.0	-49.52	274.47	0.36	-49.16
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004886160	0	41	-1.0	-50.52	332.35	4.76	-45.76
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004886161	0	37	-1.0	-56.57	327.41	3.71	-52.86
C=CCCCS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004886162	0	37	-1.0	-47.88	317.17	3.93	-43.95
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004886163	0	34	-1.0	-55.38	304.41	2.20	-53.18
C=CCCCS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004886164	0	36	-1.0	-49.66	322.65	2.93	-46.73
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004886165	0	34	-1.0	-56.60	313.52	2.25	-54.35
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004886166	0	36	-1.0	-44.90	309.25	2.66	-42.24
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)S1	REAL250004886167	0	33	-1.0	-48.65	310.86	2.14	-46.51
C=CCCCS(=O)(=O)[N-]C(=O)CC(CC)CCC	REAL250004886168	0	42	-1.0	-48.33	340.12	4.55	-43.78
C=CCCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004886169	0	32	-1.0	-48.62	300.12	3.59	-45.03
C=CCCCS(=O)(=O)[N-]C(=O)CNC(=O)OCC=C	REAL250004886170	0	36	-1.0	-43.92	328.41	-0.21	-44.13
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(COC)C=CO1	REAL250004886171	0	35	-1.0	-50.99	316.44	1.30	-49.69
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004886172	0	42	-1.0	-46.88	311.92	5.84	-41.04
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004886173	0	34	-1.0	-50.41	306.31	1.06	-49.35
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004886174	0	33	-1.0	-48.41	295.85	-1.47	-49.88
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004886175	0	37	-1.0	-50.45	326.86	2.25	-48.20
C=CCCCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004886176	0	39	-1.0	-50.15	331.68	1.69	-48.46
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C(C)=C1	REAL250004886177	0	40	-1.0	-53.28	348.71	3.17	-50.11
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004886178	0	31	-1.0	-51.02	292.10	1.20	-49.82
C=CCCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004886179	0	34	-1.0	-46.88	301.20	3.21	-43.67
C=CCCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004886180	0	40	-1.0	-55.06	331.77	3.73	-51.33
C=CCCCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004886181	0	34	-1.0	-47.10	304.02	3.56	-43.54
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004886182	0	29	-1.0	-51.77	290.04	1.38	-50.39
C=CCCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004886183	0	30	-1.0	-47.49	276.53	-2.20	-49.69
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004886184	0	30	-1.0	-47.57	276.58	-2.21	-49.78
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(CC)N=C1	REAL250004886185	0	40	-1.0	-52.56	345.84	3.33	-49.23
C=CCCCS(=O)(=O)[N-]C(=O)CC(CC)C1CC1	REAL250004886186	0	40	-1.0	-47.42	329.83	4.55	-42.87
C=CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004886187	0	35	-1.0	-51.65	305.50	4.10	-47.55
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004886188	0	36	-1.0	-49.99	316.90	-0.47	-50.46
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004886189	0	36	-1.0	-42.92	314.22	1.20	-41.72
C=CCCCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004886190	0	35	-1.0	-45.96	310.03	2.01	-43.95
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004886191	0	35	-1.0	-50.68	314.57	0.34	-50.34
C=CCCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004886192	0	36	-1.0	-50.76	325.92	2.08	-48.68
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004886193	0	33	-1.0	-50.10	306.44	2.99	-47.11
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004886194	0	33	-1.0	-46.54	302.17	-0.64	-47.18
C=CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004886195	0	37	-1.0	-48.41	325.82	3.57	-44.84
C=CCCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004886196	0	40	-1.0	-47.23	336.02	4.60	-42.63
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004886197	0	39	-1.0	-52.72	326.78	2.51	-50.21
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004886198	0	38	-1.0	-50.26	326.55	5.22	-45.04
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004886199	0	44	-1.0	-49.49	350.16	5.37	-44.12
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004886200	0	34	-1.0	-55.42	294.34	3.06	-52.36
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004886201	0	40	-1.0	-50.77	327.11	4.21	-46.56
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1C	REAL250004886202	0	37	-1.0	-54.55	329.53	3.70	-50.85
C=CCCCS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004886203	0	41	-1.0	-52.76	327.70	4.65	-48.11
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(OC)=C1	REAL250004886204	0	37	-1.0	-49.01	330.74	0.92	-48.09
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CCOC	REAL250004886205	0	43	-1.0	-45.51	345.23	2.54	-42.97
C=CCCCS(=O)(=O)[N-]C(=O)C(C)SCC	REAL250004886206	0	34	-1.0	-50.30	307.11	3.08	-47.22
C=CCCCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004886207	0	36	-1.0	-52.06	309.14	1.08	-50.98
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004886208	0	39	-1.0	-44.98	321.08	3.55	-41.43
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004886209	0	40	-1.0	-49.82	328.36	4.21	-45.61
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004886210	0	33	-1.0	-46.46	293.77	2.75	-43.71
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004886211	0	36	-1.0	-48.31	314.73	3.03	-45.28
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004886212	0	38	-1.0	-54.20	324.49	3.06	-51.14
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004886213	0	37	-1.0	-51.82	322.30	3.67	-48.15
C=CCCCS(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004886214	0	41	-1.0	-53.37	335.81	3.09	-50.28
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)N=C1C	REAL250004886215	0	38	-1.0	-44.97	331.47	2.75	-42.22
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004886216	0	35	-1.0	-50.96	316.13	2.05	-48.91
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004886217	0	30	-1.0	-45.20	284.92	1.96	-43.24
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004886218	0	33	-1.0	-51.50	306.31	1.33	-50.17
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004886219	0	30	-1.0	-40.78	289.46	1.79	-38.99
C=CCCCS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004886220	0	34	-1.0	-50.56	311.57	1.73	-48.83
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@H]1C(=O)OC	REAL250004886221	0	37	-1.0	-58.92	330.19	3.12	-55.80
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004886222	0	38	-1.0	-50.99	323.89	5.49	-45.50
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004886223	0	32	-1.0	-65.86	306.36	1.84	-64.02
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004886224	0	36	-1.0	-56.05	317.61	3.44	-52.61
C=CCCCS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004886225	0	39	-1.0	-47.64	321.15	2.38	-45.26
C=CCCCS(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004886226	0	36	-1.0	-51.61	327.91	1.73	-49.88
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004886227	0	33	-1.0	-62.17	301.94	2.73	-59.44
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004886228	0	32	-1.0	-48.50	301.85	2.35	-46.15
C=CCCCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004886229	0	36	-1.0	-46.89	309.05	3.25	-43.64
C=CCCCS(=O)(=O)[N-]C(=O)CCC(=C)Cl	REAL250004886230	0	31	-1.0	-45.85	295.47	3.05	-42.80
C=CCCCS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004886231	0	40	-1.0	-49.05	330.78	4.54	-44.51
C=CCCCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004886232	0	40	-1.0	-47.97	335.37	4.82	-43.15
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004886233	0	40	0.0	-53.28	325.27	3.51	-49.77
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004886233	1	40	0.0	-41.07	319.05	3.69	-37.38
C=CCCCS(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004886234	0	37	-1.0	-44.30	322.85	4.25	-40.05
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004886235	0	33	-1.0	-50.83	304.09	0.86	-49.97
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC=C	REAL250004886236	0	40	-1.0	-45.82	326.49	4.09	-41.73
C=CCCCS(=O)(=O)[N-]C(=O)CC(CC)OC	REAL250004886237	0	37	-1.0	-50.02	312.31	2.60	-47.42
C=CCCCS(=O)(=O)[N-]C(=O)CC(CC)C1CCC1	REAL250004886238	0	43	-1.0	-48.40	343.97	5.02	-43.38
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004886239	0	37	-1.0	-50.65	326.80	3.43	-47.22
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004886240	0	37	-1.0	-49.39	326.94	3.47	-45.92
C=CCCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CS1	REAL250004886241	0	35	-1.0	-50.94	318.29	4.48	-46.46
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004886242	0	41	-1.0	-50.26	323.84	4.53	-45.73
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004886243	0	36	-1.0	-43.00	309.69	2.61	-40.39
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004886244	0	37	-1.0	-50.28	316.50	3.97	-46.31
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CCC)N=CO1	REAL250004886245	0	36	-1.0	-50.04	319.86	0.28	-49.76
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004886246	0	36	-1.0	-55.41	315.26	2.92	-52.49
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004886247	0	37	-1.0	-53.09	323.06	1.89	-51.20
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004886248	0	34	-1.0	-59.25	305.55	1.79	-57.46
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004886249	0	36	-1.0	-47.82	310.09	1.63	-46.19
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004886250	0	39	-1.0	-52.89	316.35	2.32	-50.57
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004886251	0	33	-1.0	-51.64	288.27	1.14	-50.50
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004886252	0	41	-1.0	-58.93	340.43	4.42	-54.51
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004886253	0	35	-1.0	-48.74	298.13	3.62	-45.12
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004886254	0	33	-1.0	-48.38	294.79	2.34	-46.04
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004886255	0	33	-1.0	-58.44	301.85	2.24	-56.20
C#CCC1(C(=O)[N-]S(=O)(=O)CCCC=C)CCCC1	REAL250004886256	0	39	-1.0	-51.44	328.61	5.22	-46.22
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004886257	0	35	-1.0	-46.23	310.88	1.55	-44.68
C=CCCCS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004886258	0	34	-1.0	-45.52	307.83	4.26	-41.26
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004886259	0	37	-1.0	-54.05	329.10	3.71	-50.34
C=CCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1CC	REAL250004886260	0	34	-1.0	-51.23	310.29	3.82	-47.41
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004886261	0	40	-1.0	-49.61	332.63	4.44	-45.17
C=CCCCS(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004886262	0	33	-1.0	-44.51	302.28	-0.36	-44.87
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004886263	0	33	-1.0	-61.73	303.71	1.80	-59.93
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004886264	0	32	-1.0	-47.00	293.78	2.18	-44.82
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004886265	0	34	-1.0	-41.39	301.60	2.59	-38.80
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004886266	0	35	-1.0	-51.44	314.08	4.68	-46.76
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004886267	0	37	-1.0	-48.37	323.15	3.47	-44.90
C=CCCCS(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004886268	0	31	-1.0	-45.06	297.04	3.90	-41.16
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004886269	0	34	-1.0	-43.54	313.96	2.70	-40.84
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004886270	0	36	-1.0	-52.41	321.05	5.26	-47.15
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004886271	0	36	-1.0	-51.66	310.05	1.67	-49.99
C=CCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004886272	0	39	-1.0	-50.68	327.02	3.24	-47.44
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004886273	0	34	-1.0	-45.87	298.37	3.16	-42.71
C=CCCCS(=O)(=O)[N-]C(=O)CSCC	REAL250004886274	0	31	-1.0	-49.17	288.67	2.51	-46.66
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004886275	0	33	-1.0	-64.17	299.93	2.42	-61.75
C=CCCCS(=O)(=O)[N-]C(=O)C(CC=C)CC(C)C	REAL250004886276	0	43	-1.0	-49.57	348.61	4.69	-44.88
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004886277	0	35	-1.0	-53.16	301.53	2.44	-50.72
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004886278	0	33	-1.0	-56.09	301.88	4.75	-51.34
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004886279	0	39	-1.0	-47.38	326.10	2.65	-44.73
C=CCCCS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004886280	0	37	-1.0	-48.26	311.20	2.06	-46.20
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004886281	0	37	-1.0	-46.67	325.25	3.84	-42.83
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCC=C)=C1	REAL250004886282	0	33	-1.0	-54.70	309.03	4.78	-49.92
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL250004886283	0	37	-1.0	-46.81	327.48	4.75	-42.06
C=CCCCS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004886284	0	39	-1.0	-48.82	315.44	2.13	-46.69
C=CCCCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004886285	0	36	-1.0	-52.45	304.50	1.72	-50.73
C=CCCCS(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004886286	0	39	-1.0	-48.79	325.83	2.22	-46.57
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004886287	0	35	-1.0	-49.13	309.59	3.93	-45.20
C=CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004886288	0	35	-1.0	-45.09	310.03	3.34	-41.75
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004886290	0	40	-1.0	-50.18	342.48	5.35	-44.83
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)C=C1C	REAL250004886291	0	37	-1.0	-46.65	325.12	0.95	-45.70
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004886292	0	38	-1.0	-48.62	316.00	4.34	-44.28
C=CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004886293	0	37	-1.0	-46.45	320.42	3.91	-42.54
C=CCCCS(=O)(=O)[N-]C(=O)C=CCOCCOC	REAL250004886294	0	39	-1.0	-53.94	346.56	1.07	-52.87
C=CCCCS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004886295	0	38	-1.0	-48.92	319.00	4.25	-44.67
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C	REAL250004886296	0	42	-1.0	-48.08	332.50	4.17	-43.91
C=CCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004886297	0	34	-1.0	-48.50	313.54	3.86	-44.64
C=CCCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004886298	0	35	-1.0	-49.37	297.74	3.87	-45.50
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)N1C=NC=N1	REAL250004886299	0	36	-1.0	-43.71	316.06	3.97	-39.74
C=CCCCS(=O)(=O)[N-]C(=O)CN1N=C(C)C(C)=C1C	REAL250004886300	0	40	-1.0	-54.12	345.75	3.22	-50.90
C#CCC1(C(=O)[N-]S(=O)(=O)CCCC=C)CCOC1	REAL250004886301	0	37	-1.0	-47.89	319.16	2.57	-45.32
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004886302	0	36	-1.0	-52.05	314.31	2.06	-49.99
C=CCCCS(=O)(=O)[N-]C(=O)C=CC=CCC	REAL250004886303	0	35	-1.0	-50.41	313.99	4.00	-46.41
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004886304	0	34	-1.0	-51.19	308.92	3.37	-47.82
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004886305	0	37	-1.0	-47.93	316.13	4.44	-43.49
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1CC	REAL250004886306	0	38	-1.0	-49.28	326.48	2.12	-47.16
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004886307	0	35	-1.0	-48.62	300.18	3.70	-44.92
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004886308	0	37	-1.0	-51.04	319.61	3.63	-47.41
C=CCCCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CN=C1	REAL250004886309	0	37	-1.0	-53.61	331.15	2.43	-51.18
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004886310	0	37	-1.0	-49.05	330.19	1.77	-47.28
C=CCCCS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004886311	0	37	-1.0	-50.69	314.29	2.95	-47.74
C=CCCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004886312	0	36	-1.0	-48.71	315.23	3.66	-45.05
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=N1	REAL250004886313	0	36	-1.0	-53.55	319.54	1.14	-52.41
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004886314	0	31	-1.0	-49.58	283.01	0.72	-48.86
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C(C)=C1	REAL250004886315	0	37	-1.0	-47.06	327.58	3.03	-44.03
C=CCCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004886316	0	32	-1.0	-50.12	295.03	0.60	-49.52
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004886317	0	37	-1.0	-47.96	325.88	4.15	-43.81
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004886318	0	33	-1.0	-49.38	298.53	0.49	-48.89
C=CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004886319	0	32	-1.0	-52.88	289.72	3.28	-49.60
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004886320	0	29	-1.0	-51.60	279.68	0.95	-50.65
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004886321	0	38	-1.0	-48.36	325.98	4.34	-44.02
C=CCCCS(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004886322	0	41	-1.0	-46.97	324.97	2.26	-44.71
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004886323	0	33	-1.0	-48.06	299.13	4.88	-43.18
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004886324	0	35	-1.0	-51.22	310.51	2.63	-48.59
C=CCCCS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004886325	0	32	-1.0	-50.68	296.45	0.22	-50.46
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004886326	0	34	-1.0	-54.82	308.96	3.94	-50.88
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)NC1=O	REAL250004886327	0	37	-1.0	-66.07	323.85	1.98	-64.09
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C(C)=C1	REAL250004886328	0	37	-1.0	-59.87	326.77	2.60	-57.27
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004886329	0	38	-1.0	-49.02	316.03	4.48	-44.54
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1CCC	REAL250004886330	0	38	-1.0	-54.21	328.29	5.17	-49.04
C=CCCCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004886331	0	33	-1.0	-50.24	288.83	1.38	-48.86
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004886332	0	33	-1.0	-49.69	303.61	2.08	-47.61
C=CCCCS(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004886333	0	37	-1.0	-46.90	329.06	1.16	-45.74
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004886334	0	41	-1.0	-49.06	340.82	5.11	-43.95
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004886335	0	38	-1.0	-47.64	325.62	2.74	-44.90
C=CCCCS(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004886336	0	35	-1.0	-52.51	317.87	1.74	-50.77
C=CCCCS(=O)(=O)[N-]C(=O)C1(C=C)CCC1	REAL250004886337	0	35	-1.0	-50.89	299.21	3.77	-47.12
C=CCCCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004886338	0	36	-1.0	-48.39	304.19	1.60	-46.79
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004886339	0	43	-1.0	-50.22	341.51	4.71	-45.51
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004886340	0	35	-1.0	-51.42	302.77	3.79	-47.63
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004886341	0	34	-1.0	-49.24	309.12	2.95	-46.29
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004886342	0	40	-1.0	-46.37	331.82	3.82	-42.55
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004886343	0	37	-1.0	-52.20	321.12	3.47	-48.73
C=CCCCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004886344	0	29	-1.0	-49.44	272.75	1.51	-47.93
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004886345	0	38	-1.0	-46.25	316.74	1.80	-44.45
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004886346	0	35	-1.0	-50.34	293.43	3.58	-46.76
C=CCCCS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004886347	0	37	-1.0	-44.79	311.54	-0.18	-44.97
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004886348	0	33	-1.0	-55.91	299.11	2.36	-53.55
C=CCCCS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004886349	0	38	-1.0	-53.02	320.78	2.73	-50.29
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004886350	0	34	-1.0	-59.74	304.96	1.73	-58.01
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(=C)C2)C1	REAL250004886351	0	39	-1.0	-48.85	333.28	4.86	-43.99
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004886352	0	35	-1.0	-52.95	302.98	3.66	-49.29
C=CCCCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004886353	0	41	-1.0	-49.49	327.70	4.69	-44.80
C=CCCCS(=O)(=O)[N-]C(=O)CCCOCCC	REAL250004886354	0	40	-1.0	-49.17	342.66	2.79	-46.38
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004886355	0	32	-1.0	-47.67	298.54	2.96	-44.71
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004886356	0	45	-1.0	-47.57	349.38	4.65	-42.92
C=CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004886357	0	36	-1.0	-55.30	316.50	2.17	-53.13
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004886358	0	41	-1.0	-47.57	332.07	2.50	-45.07
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC1C(F)(F)F	REAL250004886359	0	34	-1.0	-45.10	306.92	3.51	-41.59
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004886360	0	44	-1.0	-48.93	338.15	5.25	-43.68
C=CCCCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004886361	0	35	-1.0	-50.08	310.91	3.88	-46.20
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004886362	0	35	-1.0	-54.84	311.87	3.61	-51.23
C=CCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004886363	0	38	-1.0	-48.87	311.38	2.76	-46.11
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=N1	REAL250004886364	0	37	-1.0	-54.86	329.79	1.15	-53.71
C=CCCCS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004886365	0	35	-1.0	-58.36	305.70	3.27	-55.09
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004886366	0	33	-1.0	-50.68	301.74	2.32	-48.36
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004886367	0	38	-1.0	-48.76	324.41	4.64	-44.12
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004886368	0	37	-1.0	-50.12	327.08	2.29	-47.83
C=CCCCS(=O)(=O)[N-]C(=O)C(C)CC(C)CC	REAL250004886369	0	42	-1.0	-48.80	339.69	4.41	-44.39
C=CCCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004886370	0	38	-1.0	-48.88	319.34	4.04	-44.84
C=CCCCS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004886371	0	41	-1.0	-50.86	342.56	5.00	-45.86
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004886372	0	41	-1.0	-51.46	331.77	4.70	-46.76
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004886373	0	28	-1.0	-47.26	267.66	2.13	-45.13
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2=NN=C(C)N2C1	REAL250004886374	0	37	-1.0	-45.77	322.98	3.60	-42.17
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004886375	0	28	-1.0	-47.27	267.65	2.13	-45.14
C=CCCCS(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004886376	0	39	-1.0	-50.22	326.83	2.34	-47.88
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004886377	0	34	-1.0	-56.70	306.16	4.18	-52.52
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004886378	0	44	-1.0	-51.20	341.57	5.11	-46.09
C=CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004886379	0	35	-1.0	-51.93	304.08	3.83	-48.10
C=CCCCS(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004886380	0	44	-1.0	-48.02	349.83	5.39	-42.63
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004886381	0	34	-1.0	-45.04	316.95	2.67	-42.37
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004886382	0	31	-1.0	-54.71	282.51	2.41	-52.30
C=CCCCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004886383	0	34	-1.0	-47.48	296.57	3.25	-44.23
C=CCCCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004886384	0	35	-1.0	-45.03	301.09	1.23	-43.80
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(CC)O1	REAL250004886385	0	41	-1.0	-53.93	338.75	3.75	-50.18
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004886386	0	39	-1.0	-53.49	326.91	3.42	-50.07
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004886387	0	38	-1.0	-50.88	326.32	4.43	-46.45
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004886388	0	33	-1.0	-46.71	303.19	2.16	-44.55
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004886389	0	33	-1.0	-47.60	288.35	0.99	-46.61
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004886390	0	37	-1.0	-51.96	331.25	5.17	-46.79
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004886391	0	35	-1.0	-47.60	316.63	4.19	-43.41
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004886392	0	33	-1.0	-52.29	302.42	-0.13	-52.42
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004886393	0	34	-1.0	-48.04	308.13	3.52	-44.52
C=CCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004886394	0	38	-1.0	-45.54	321.50	0.22	-45.32
C=CCCCS(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004886395	0	40	-1.0	-49.60	330.40	4.24	-45.36
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004886396	0	35	-1.0	-50.95	296.66	1.11	-49.84
C=CCCCS(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004886397	0	41	-1.0	-48.66	339.91	2.72	-45.94
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004886398	0	39	-1.0	-49.35	323.81	3.40	-45.95
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004886399	0	36	-1.0	-45.04	321.98	1.52	-43.52
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004886400	0	39	-1.0	-54.51	328.37	3.62	-50.89
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004886401	0	43	-1.0	-48.86	337.33	4.80	-44.06
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004886402	0	35	-1.0	-55.43	309.30	4.94	-50.49
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004886403	0	31	-1.0	-47.30	281.67	2.89	-44.41
C=CCCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004886404	0	33	-1.0	-58.20	304.17	4.60	-53.60
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004886405	0	31	-1.0	-45.56	299.74	0.98	-44.58
C=CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004886406	0	31	-1.0	-40.85	292.97	1.73	-39.12
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004886407	0	39	-1.0	-49.03	322.69	2.32	-46.71
C=CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004886408	0	37	-1.0	-49.52	320.16	3.26	-46.26
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004886409	0	36	-1.0	-51.37	310.72	2.90	-48.47
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004886410	0	41	-1.0	-50.70	339.15	5.13	-45.57
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004886411	0	44	-1.0	-50.41	350.16	5.38	-45.03
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004886412	0	38	-1.0	-50.24	314.37	4.04	-46.20
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004886413	0	36	-1.0	-53.65	315.25	2.86	-50.79
C=CCCCS(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004886414	0	38	-1.0	-46.57	326.61	4.16	-42.41
C=CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004886415	0	38	-1.0	-51.85	316.79	4.47	-47.38
C=CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004886416	0	37	-1.0	-49.34	320.48	4.22	-45.12
C=CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004886417	0	36	-1.0	-47.56	309.64	3.28	-44.28
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004886418	0	41	-1.0	-49.93	347.34	2.99	-46.94
C=CCCCS(=O)(=O)[N-]C(=O)C1=NOC(CC)=C1C	REAL250004886419	0	36	-1.0	-53.35	319.27	2.95	-50.40
C=CCCCS(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004886420	0	38	-1.0	-47.87	326.09	4.37	-43.50
C=CCCCS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004886421	0	38	-1.0	-48.63	327.52	2.52	-46.11
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004886421	1	38	-1.0	-48.63	327.52	2.52	-46.11
C=CCCCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004886422	0	33	-1.0	-48.02	302.38	1.30	-46.72
C=CCCCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004886423	0	30	-1.0	-53.25	279.11	3.05	-50.20
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004886424	0	38	-1.0	-51.34	323.43	-0.47	-51.81
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=C1	REAL250004886425	0	34	-1.0	-51.00	311.35	3.94	-47.06
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004886426	0	40	0.0	-55.89	329.42	3.65	-52.24
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(CCC)=C1	REAL250004886427	0	40	-1.0	-58.86	347.78	3.23	-55.63
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=NN1C	REAL250004886428	0	40	-1.0	-48.52	345.58	3.86	-44.66
C=CCCCS(=O)(=O)[N-]C(=O)C1=NOC(C2CC2)=C1C	REAL250004886429	0	37	-1.0	-53.24	329.85	3.75	-49.49
C=CCCCS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004886430	0	38	-1.0	-46.45	319.11	2.03	-44.42
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004886431	0	36	-1.0	-50.12	305.49	2.90	-47.22
C=CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004886432	0	36	-1.0	-44.83	317.23	3.88	-40.95
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004886433	0	38	-1.0	-43.58	320.72	0.29	-43.29
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004886434	0	36	-1.0	-49.60	311.58	0.12	-49.48
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004886435	0	41	-1.0	-46.85	335.03	2.59	-44.26
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004886436	0	28	-1.0	-47.79	281.57	2.11	-45.68
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004886437	0	31	-1.0	-45.37	296.25	3.28	-42.09
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004886438	0	37	-1.0	-50.65	314.36	4.02	-46.63
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004886439	0	37	-1.0	-55.69	327.07	3.79	-51.90
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1C	REAL250004886440	0	36	-1.0	-44.18	320.25	-1.12	-45.30
C=CCCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004886441	0	39	-1.0	-47.24	336.92	3.68	-43.56
C=CCCCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004886442	0	36	-1.0	-51.42	301.71	4.13	-47.29
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004886443	0	38	-1.0	-47.27	329.08	4.47	-42.80
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004886444	0	37	-1.0	-59.34	318.61	4.30	-55.04
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004886445	0	35	-1.0	-50.38	306.15	3.91	-46.47
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004886446	0	35	-1.0	-60.25	310.12	3.59	-56.66
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1F	REAL250004886447	0	37	-1.0	-56.40	329.21	5.09	-51.31
C=CCCCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004886448	0	40	0.0	-64.73	346.62	3.84	-60.89
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004886449	0	43	0.0	-50.54	342.92	4.16	-46.38
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004886449	1	43	0.0	-50.54	342.92	4.16	-46.38
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004886450	0	38	-1.0	-51.09	332.06	5.54	-45.55
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004886451	0	30	-1.0	-49.70	280.90	-1.06	-50.76
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004886452	0	37	-1.0	-49.93	321.20	5.07	-44.86
CC(=O)[N-]S(=O)(=O)C1=C(C)SC(Br)=C1	REAL250004886453	0	21	-1.0	-43.91	234.50	0.56	-43.35
CC(C1=CC=C(F)C=C1F)S(=O)(=O)[N-]C(=O)C1CC1	REAL250004886454	0	31	-1.0	-47.37	285.30	3.69	-43.68
CC(=O)[N-]S(=O)(=O)C(C)C1=CC=C(F)C=C1F	REAL250004886455	0	27	-1.0	-44.82	253.28	2.23	-42.59
CC(C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=C(F)C=C1F	REAL250004886456	0	33	-1.0	-45.41	294.14	3.68	-41.73
CCCC(=O)[N-]S(=O)(=O)C(C)C1=CC=C(F)C=C1F	REAL250004886457	0	33	-1.0	-45.09	295.09	3.79	-41.30
CCC(=O)[N-]S(=O)(=O)C(C)C1=CC=C(F)C=C1F	REAL250004886458	0	30	-1.0	-44.83	273.59	3.03	-41.80
CC(C)(CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1)C1CC1	REAL250004886459	0	39	-1.0	-50.35	321.37	3.44	-46.91
CC(C)(CCS(=O)(=O)[N-]C(=O)C1=CC=CO1)C1CC1	REAL250004886460	0	37	-1.0	-52.65	308.82	3.11	-49.54
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CC1)C1CC1	REAL250004886461	0	37	-1.0	-49.74	299.28	3.59	-46.15
CC(C)(CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1)C1CC1	REAL250004886462	0	40	-1.0	-53.78	326.40	5.20	-48.58
CC(C)CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886463	0	42	-1.0	-47.82	326.99	4.14	-43.68
CCCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886464	0	45	-1.0	-48.21	353.26	5.13	-43.08
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(C)C2CC2)C=CO1	REAL250004886465	0	40	-1.0	-51.94	327.13	3.86	-48.08
CC(C)(CCS(=O)(=O)[N-]C(=O)CC1C=CCC1)C1CC1	REAL250004886466	0	44	-1.0	-50.37	344.13	5.31	-45.06
CC(C)(CCS(=O)(=O)[N-]C(=O)C1=COC=C1)C1CC1	REAL250004886467	0	37	-1.0	-53.54	309.14	3.11	-50.43
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CCC1)C1CC1	REAL250004886468	0	40	-1.0	-49.73	315.48	4.09	-45.64
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CCCC1)C1CC1	REAL250004886469	0	43	-1.0	-49.73	332.54	4.69	-45.04
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886470	0	45	-1.0	-46.56	341.96	4.60	-41.96
CCOCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886471	0	40	-1.0	-51.10	323.34	3.02	-48.08
CC(C)=CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886472	0	40	-1.0	-50.35	318.26	4.06	-46.29
CC(C)CCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886473	0	45	-1.0	-48.43	349.33	4.87	-43.56
CN1C=C(C(=O)[N-]S(=O)(=O)CCC(C)(C)C2CC2)C=N1	REAL250004886474	0	40	-1.0	-52.10	330.81	2.90	-49.20
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CC=CCC1)C1CC1	REAL250004886475	0	44	-1.0	-49.30	342.82	5.24	-44.06
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886476	0	41	-1.0	-54.30	330.47	5.06	-49.24
CSC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886477	0	40	-1.0	-50.57	330.38	3.82	-46.75
COCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886478	0	43	-1.0	-50.03	343.94	2.64	-47.39
CCOC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886479	0	43	-1.0	-51.77	343.56	3.73	-48.04
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886480	0	41	-1.0	-58.37	331.74	3.65	-54.72
CC1CC1C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886481	0	40	-1.0	-50.41	320.67	4.26	-46.15
CCC(CC)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886482	0	45	-1.0	-48.52	343.57	5.34	-43.18
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)(C)C2CC2)O1	REAL250004886483	0	40	-1.0	-53.39	330.73	3.93	-49.46
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(C)C2CC2)OC=C1	REAL250004886484	0	40	-1.0	-52.91	326.71	3.75	-49.16
CSCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886485	0	37	-1.0	-49.30	311.83	3.23	-46.07
CCC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886486	0	42	-1.0	-48.95	327.44	4.10	-44.85
CSCCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886487	0	40	-1.0	-46.14	333.50	4.04	-42.10
CC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886488	0	42	-1.0	-49.33	329.20	4.01	-45.32
CC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886489	0	39	-1.0	-48.39	309.31	3.47	-44.92
CCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886490	0	42	-1.0	-48.31	331.76	4.35	-43.96
CCCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886491	0	39	-1.0	-48.09	310.27	3.57	-44.52
CC(C)(CCS(=O)(=O)[N-]C(=O)CC1CC1)C1CC1	REAL250004886492	0	40	-1.0	-48.78	319.70	4.34	-44.44
CC(=CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1)C1CC1	REAL250004886493	0	44	-1.0	-50.38	346.36	5.50	-44.88
CC(C)(CCS(=O)(=O)[N-]C(=O)C=C1CCCC1)C1CC1	REAL250004886494	0	44	-1.0	-52.21	344.20	5.39	-46.82
COC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886495	0	40	-1.0	-51.32	321.71	2.77	-48.55
COC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886496	0	40	-1.0	-51.32	321.71	2.77	-48.55
CC(C)OCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886497	0	43	-1.0	-51.39	343.62	3.76	-47.63
CCCOCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886498	0	43	-1.0	-50.96	344.84	3.83	-47.13
CCC(OC)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886499	0	43	-1.0	-50.27	342.86	3.61	-46.66
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886500	0	40	-1.0	-48.30	325.32	3.37	-44.93
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886501	0	45	-1.0	-50.23	343.42	4.50	-45.73
COC(C)CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886502	0	43	-1.0	-50.08	341.58	3.35	-46.73
CCC=C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886503	0	43	-1.0	-51.81	339.77	5.00	-46.81
CC(C)(CCS(=O)(=O)[N-]C(=O)C1=COC=N1)C1CC1	REAL250004886504	0	36	-1.0	-53.39	303.65	-0.38	-53.77
COCC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886505	0	43	-1.0	-46.56	342.15	2.56	-44.00
C=CCOCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886506	0	41	-1.0	-51.30	336.25	3.60	-47.70
C=CCCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886507	0	40	-1.0	-47.90	323.08	4.13	-43.77
CC(C)(CCS(=O)(=O)[N-]C(=O)CCC1CC1)C1CC1	REAL250004886508	0	43	-1.0	-48.34	341.88	5.14	-43.20
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886509	0	45	-1.0	-48.31	343.34	4.63	-43.68
COC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886510	0	43	-1.0	-52.85	335.22	3.22	-49.63
CCCC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886511	0	45	-1.0	-49.26	348.94	4.86	-44.40
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CC=CC1)C1CC1	REAL250004886512	0	41	-1.0	-49.21	324.30	4.58	-44.63
CC(C)(CCS(=O)(=O)[N-]C(=O)CC1CCC1)C1CC1	REAL250004886513	0	43	-1.0	-49.09	336.67	4.87	-44.22
CCC=CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886514	0	40	-1.0	-50.64	323.44	4.18	-46.46
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)(C)C2CC2)CC1	REAL250004886515	0	43	-1.0	-51.54	341.50	4.80	-46.74
CC(C)(CCS(=O)(=O)[N-]C(=O)C1=COCC1)C1CC1	REAL250004886516	0	39	-1.0	-50.82	316.52	2.67	-48.15
CC(C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1)C1CC1	REAL250004886517	0	43	-1.0	-48.54	339.26	4.92	-43.62
CCOCCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886518	0	43	-1.0	-46.28	344.29	2.84	-43.44
CC(C)(CCS(=O)(=O)[N-]C(=O)C1(C)CCC1)C1CC1	REAL250004886519	0	43	-1.0	-50.86	334.02	4.64	-46.22
C=CCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886520	0	43	-1.0	-48.26	344.58	4.91	-43.35
CC(C)(CCS(=O)(=O)[N-]C(=O)C1=CCCC1)C1CC1	REAL250004886521	0	41	-1.0	-52.47	326.81	4.71	-47.76
CN1C=CC(C(=O)[N-]S(=O)(=O)CCC(C)(C)C2CC2)=C1	REAL250004886522	0	41	-1.0	-58.25	335.58	4.73	-53.52
CC(C)(CCS(=O)(=O)[N-]C(=O)C=C1CCC1)C1CC1	REAL250004886523	0	41	-1.0	-52.07	327.93	4.80	-47.27
CC=C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886524	0	40	-1.0	-51.85	319.20	4.18	-47.67
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CC12CCC2)C1CC1	REAL250004886525	0	44	-1.0	-51.02	346.60	5.52	-45.50
CC1CC(C(=O)[N-]S(=O)(=O)CCC(C)(C)C2CC2)C1	REAL250004886526	0	43	-1.0	-49.71	335.23	4.69	-45.02
CC(C)(CCS(=O)(=O)[N-]C(=O)C1(C)CC1)C1CC1	REAL250004886527	0	40	-1.0	-50.54	318.98	4.27	-46.27
CSC=CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886528	0	38	-1.0	-49.56	324.42	3.71	-45.85
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C)C1CC1	REAL250004886529	0	43	-1.0	-49.66	335.89	4.74	-44.92
CC(C)(CCS(=O)(=O)[N-]C(=O)CC1=CC=CO1)C1CC1	REAL250004886530	0	40	-1.0	-50.51	329.53	3.92	-46.59
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(C)C2CC2)CCC1	REAL250004886531	0	44	-1.0	-52.58	345.04	5.39	-47.19
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CC1(C)C)C1CC1	REAL250004886532	0	43	-1.0	-49.67	335.88	4.74	-44.93
CC(C)(CCS(=O)(=O)[N-]C(=O)C1(C)COC1)C1CC1	REAL250004886533	0	41	-1.0	-51.64	325.75	1.92	-49.72
C#CCCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886534	0	44	-1.0	-48.13	359.05	5.65	-42.48
CC(C)(CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1)C1CC1	REAL250004886535	0	38	-1.0	-45.45	316.31	3.23	-42.22
CC#CCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886536	0	44	-1.0	-50.75	359.37	5.83	-44.92
CC(C)(CCS(=O)(=O)[N-]C(=O)C1C=CCCC1)C1CC1	REAL250004886537	0	44	-1.0	-49.89	342.41	5.25	-44.64
CC(=O)NCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886538	0	40	-1.0	-46.07	327.45	0.48	-45.59
C#CCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886539	0	41	-1.0	-49.84	337.55	4.87	-44.97
CC(C)(CCS(=O)(=O)[N-]C(=O)CC1(C)CC1)C1CC1	REAL250004886540	0	43	-1.0	-48.32	339.70	4.81	-43.51
CCC(C)CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886541	0	45	-1.0	-48.03	345.22	4.80	-43.23
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886542	0	40	-1.0	-50.36	320.66	4.26	-46.10
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)(C)C2CC2)=CO1	REAL250004886543	0	40	-1.0	-53.74	331.04	3.93	-49.81
CC(C)(CCS(=O)(=O)[N-]C(=O)CC1=NNC=C1)C1CC1	REAL250004886544	0	40	-1.0	-56.22	327.84	2.24	-53.98
CC(C)C(F)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886545	0	42	-1.0	-46.39	331.24	4.17	-42.22
CC(C)(CCS(=O)(=O)[N-]C(=O)CC1=COC=C1)C1CC1	REAL250004886546	0	40	-1.0	-49.78	329.52	3.75	-46.03
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886547	0	40	-1.0	-50.38	320.65	4.26	-46.12
CC(C)(CCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1)C1CC1	REAL250004886548	0	38	-1.0	-49.84	317.24	3.11	-46.73
CC(C)(CCS(=O)(=O)[N-]C(=O)C1(F)CCC1)C1CC1	REAL250004886549	0	40	-1.0	-47.96	321.92	4.14	-43.82
CC(C)(CCS(=O)(=O)[N-]C(=O)CCC(F)F)C1CC1	REAL250004886550	0	39	-1.0	-47.29	322.93	3.84	-43.45
CC=C(CC)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886551	0	43	-1.0	-52.15	340.17	4.87	-47.28
CC(C)(CCS(=O)(=O)[N-]C(=O)COC(F)F)C1CC1	REAL250004886552	0	37	-1.0	-48.73	313.09	2.42	-46.31
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886553	0	43	-1.0	-50.58	342.07	5.03	-45.55
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CC1(F)F)C1CC1	REAL250004886554	0	37	-1.0	-47.70	312.28	3.74	-43.96
CCC(C)=CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886555	0	43	-1.0	-50.16	339.78	4.83	-45.33
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886556	0	43	-1.0	-49.01	337.96	4.41	-44.60
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1)C1CC1	REAL250004886557	0	44	-1.0	-50.91	352.95	5.84	-45.07
CCC1CC1C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886558	0	43	-1.0	-50.60	342.06	5.03	-45.57
CC(C)(CCS(=O)(=O)[N-]C(=O)CCCC#N)C1CC1	REAL250004886559	0	40	-1.0	-51.97	331.12	4.09	-47.88
CC(C)(CCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1)C1CC1	REAL250004886560	0	41	-1.0	-56.52	336.77	4.39	-52.13
CN1C=CC(C(=O)[N-]S(=O)(=O)CCC(C)(C)C2CC2)=N1	REAL250004886561	0	40	-1.0	-59.60	330.25	2.87	-56.73
CC1CC1CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886562	0	43	-1.0	-49.04	341.09	5.01	-44.03
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886563	0	40	-1.0	-52.42	325.54	4.72	-47.70
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886564	0	44	-1.0	-48.47	352.66	5.10	-43.37
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CC12CC2)C1CC1	REAL250004886565	0	41	-1.0	-50.83	331.73	5.06	-45.77
CC(C)(CCS(=O)(=O)[N-]C(=O)C1(C)CC1F)C1CC1	REAL250004886566	0	40	-1.0	-54.67	323.67	4.37	-50.30
CC(C)(CCS(=O)(=O)[N-]C(=O)C1(F)CC1)C1CC1	REAL250004886567	0	37	-1.0	-47.60	305.94	3.64	-43.96
COC1(C(=O)[N-]S(=O)(=O)CCC(C)(C)C2CC2)CC1	REAL250004886568	0	41	-1.0	-49.54	331.27	2.53	-47.01
CC(C)(CCS(=O)(=O)[N-]C(=O)C1(CF)CC1)C1CC1	REAL250004886569	0	40	-1.0	-46.23	323.71	4.36	-41.87
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CC2CC2C1)C1CC1	REAL250004886570	0	44	-1.0	-49.50	341.26	5.35	-44.15
CCCC=CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886571	0	43	-1.0	-50.45	344.94	4.96	-45.49
CC1=COC=C1C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886572	0	40	-1.0	-53.38	327.99	3.76	-49.62
CC(CF)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886573	0	39	-1.0	-43.65	315.11	3.58	-40.07
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1)C1CC1	REAL250004886574	0	44	-1.0	-50.01	343.02	5.42	-44.59
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1)C1CC1	REAL250004886575	0	44	-1.0	-50.41	347.43	5.45	-44.96
CC(C)(CCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1)C1CC1	REAL250004886576	0	38	-1.0	-53.72	317.27	2.21	-51.51
COCC=CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886577	0	41	-1.0	-51.73	335.71	2.46	-49.27
CC1=COC(C(=O)[N-]S(=O)(=O)CCC(C)(C)C2CC2)=C1	REAL250004886578	0	40	-1.0	-52.98	330.72	3.80	-49.18
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(C)C2CC2)NC=N1	REAL250004886579	0	40	-1.0	-50.70	325.52	3.13	-47.57
CC(C)(CCS(=O)(=O)[N-]C(=O)COC1CC1)C1CC1	REAL250004886580	0	41	-1.0	-52.06	333.71	3.81	-48.25
CC(C)(CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1)C1CC1	REAL250004886581	0	44	-1.0	-50.57	343.45	5.74	-44.83
CC(C)(CCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1)C1CC1	REAL250004886582	0	38	-1.0	-59.43	317.87	2.50	-56.93
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2)C1CC1	REAL250004886583	0	44	-1.0	-52.59	344.74	5.39	-47.20
CC(C)(CCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1)C1CC1	REAL250004886584	0	44	-1.0	-50.47	344.16	5.12	-45.35
CC(C)(CCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1)C1CC1	REAL250004886585	0	44	-1.0	-49.65	343.92	5.10	-44.55
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CCC1F)C1CC1	REAL250004886586	0	40	-1.0	-53.88	319.43	4.16	-49.72
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF)C1CC1	REAL250004886587	0	40	-1.0	-50.73	327.25	4.40	-46.33
CC(C)(CF)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886588	0	42	-1.0	-44.15	334.20	4.10	-40.05
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N)C1CC1	REAL250004886589	0	38	-1.0	-44.56	320.27	4.01	-40.55
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N)C1CC1	REAL250004886590	0	38	-1.0	-57.14	316.25	3.85	-53.29
C=C(C)CCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886591	0	43	-1.0	-48.07	344.69	4.79	-43.28
CC(C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1)=C1CC1	REAL250004886592	0	41	-1.0	-52.34	333.67	5.15	-47.19
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CC(F)C1)C1CC1	REAL250004886593	0	40	-1.0	-46.64	322.10	4.19	-42.45
CCC(F)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886594	0	39	-1.0	-47.24	316.73	3.62	-43.62
CC(C)(CCS(=O)(=O)[N-]C(=O)CCC(N)=O)C1CC1	REAL250004886595	0	40	-1.0	-48.86	326.45	-0.37	-49.23
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CC1F)C1CC1	REAL250004886596	0	37	-1.0	-45.03	306.08	3.69	-41.34
CC(C)(CCS(=O)(=O)[N-]C(=O)C=CC1CC1)C1CC1	REAL250004886597	0	41	-1.0	-50.98	334.33	5.00	-45.98
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886598	0	44	-1.0	-52.29	350.12	5.71	-46.58
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886599	0	40	-1.0	-50.36	320.66	4.26	-46.10
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1)C1CC1	REAL250004886600	0	44	-1.0	-49.34	342.75	5.24	-44.10
CCSCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886601	0	40	-1.0	-49.65	333.30	4.13	-45.52
CC(C)(CCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2)C1CC1	REAL250004886602	0	44	-1.0	-50.04	342.37	5.49	-44.55
CCC=CC=CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886603	0	44	-1.0	-50.95	358.62	5.62	-45.33
CC(C)(CCS(=O)(=O)[N-]C(=O)CC1CC=CC1)C1CC1	REAL250004886604	0	44	-1.0	-49.23	344.80	5.32	-43.91
C=CC1(C(=O)[N-]S(=O)(=O)CCC(C)(C)C2CC2)CCC1	REAL250004886605	0	44	-1.0	-51.54	343.80	5.40	-46.14
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCC(C)(C)C3CC3)C[C@H]12	REAL250004886606	0	44	-1.0	-51.97	347.38	5.41	-46.56
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886607	0	40	-1.0	-51.31	321.71	2.77	-48.54
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21)C1CC1	REAL250004886608	0	44	-1.0	-50.34	341.98	5.33	-45.01
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F)C1CC1	REAL250004886609	0	37	-1.0	-47.69	312.28	3.74	-43.95
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F)C1CC1	REAL250004886610	0	37	-1.0	-47.68	312.28	3.74	-43.94
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC(C)(C)C3CC3)C[C@@H]12	REAL250004886611	0	44	-1.0	-52.63	348.69	5.45	-47.18
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCC(C)(C)C2CC2)[C@H]1C	REAL250004886612	0	43	-1.0	-51.41	340.16	4.91	-46.50
C#CCOCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886613	0	39	-1.0	-53.13	329.13	3.56	-49.57
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250004886614	0	39	-1.0	-51.46	322.15	4.71	-46.75
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1)C1CC1	REAL250004886615	0	38	-1.0	-47.62	313.71	-0.48	-48.10
CC(C)(CCS(=O)(=O)[N-]C(=O)C=CC1CCC1)C1CC1	REAL250004886616	0	44	-1.0	-50.95	350.76	5.52	-45.43
CC(=O)[N-]S(=O)(=O)C1=C(C2OCCO2)C=CS1	REAL250004886617	0	27	-1.0	-54.79	261.81	-1.22	-56.01
CCC(=O)[N-]S(=O)(=O)C1=C(C2OCCO2)C=CS1	REAL250004886618	0	30	-1.0	-54.97	282.11	-0.39	-55.36
CC(=O)[N-]S(=O)(=O)CCCS(=O)(=O)C(F)(F)F	REAL250004886619	0	26	-1.0	-52.55	272.81	-2.79	-55.34
CCCCCCOCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886620	0	39	-1.0	-52.14	332.74	1.77	-50.37
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004886621	0	28	-1.0	-51.44	278.74	-3.54	-54.98
CCC1=CC=C(CCC(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886622	0	39	-1.0	-50.28	336.47	3.51	-46.77
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C(Cl)O1	REAL250004886623	0	24	-1.0	-49.43	249.28	-0.82	-50.25
CN1C=C(C=CC(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004886624	0	31	-1.0	-56.78	285.81	-0.39	-57.17
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)N1CCC1	REAL250004886625	0	30	-1.0	-49.25	283.56	1.00	-48.25
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C(F)C(F)=C1	REAL250004886626	0	27	-1.0	-46.44	262.49	0.80	-45.64
COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1F	REAL250004886627	0	31	-1.0	-51.50	285.43	0.07	-51.43
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886628	0	30	-1.0	-55.05	281.08	0.94	-54.11
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004886629	0	31	-1.0	-54.82	286.66	0.78	-54.04
NC(=O)NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886630	0	33	-1.0	-61.77	298.99	-3.24	-65.01
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886631	0	28	-1.0	-52.80	270.64	1.06	-51.74
O=C(CC1CCCCC1)[N-]S(=O)(=O)N1CCC1	REAL250004886632	0	36	-1.0	-50.91	292.02	1.55	-49.36
O=C(CC1=CC=CC=C1Cl)[N-]S(=O)(=O)N1CCC1	REAL250004886633	0	30	-1.0	-52.18	286.06	1.68	-50.50
CCC1=CC=CC(OCC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886634	0	37	-1.0	-53.81	323.99	2.62	-51.19
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886635	0	34	-1.0	-53.39	302.50	1.86	-51.53
O=C([N-]S(=O)(=O)N1CCC1)C1=CC(F)=CC(F)=C1	REAL250004886636	0	27	-1.0	-47.03	262.63	0.81	-46.22
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886637	0	34	-1.0	-55.60	300.50	0.62	-54.98
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1[N+](=O)[O-]	REAL250004886638	0	32	-1.0	-54.84	293.93	1.86	-52.98
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886639	0	37	-1.0	-50.46	323.08	1.37	-49.09
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)C2=CC=CC=C21	REAL250004886640	0	34	-1.0	-64.06	303.93	2.27	-61.79
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C(C)S1	REAL250004886641	0	30	-1.0	-54.02	279.77	1.09	-52.93
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886642	0	37	-1.0	-53.34	324.99	3.22	-50.12
CC1=CC=CC(OC(C)C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886643	0	37	-1.0	-54.80	320.13	2.45	-52.35
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1F	REAL250004886644	0	30	-1.0	-53.46	276.50	1.39	-52.07
COC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CC=C1C	REAL250004886645	0	34	-1.0	-54.93	299.33	0.71	-54.22
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886646	0	39	-1.0	-54.65	335.68	3.68	-50.97
O=C(CCN1CCSC1=O)[N-]S(=O)(=O)N1CCC1	REAL250004886647	0	32	-1.0	-56.23	297.08	-1.00	-57.23
COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004886648	0	30	-1.0	-49.52	276.90	-2.61	-52.13
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886649	0	33	-1.0	-51.70	297.72	1.01	-50.69
O=C([N-]S(=O)(=O)N1CCC1)C1CC2CCC1C2	REAL250004886650	0	34	-1.0	-53.19	278.01	1.12	-52.07
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC=C1Cl	REAL250004886651	0	27	-1.0	-55.07	262.33	1.19	-53.88
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C(F)C=C1	REAL250004886652	0	27	-1.0	-49.34	256.20	0.75	-48.59
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C(Cl)C=C1	REAL250004886653	0	27	-1.0	-49.53	266.52	1.20	-48.33
O=C(CC1=CC=CS1)[N-]S(=O)(=O)N1CCC1	REAL250004886654	0	27	-1.0	-50.07	262.40	0.38	-49.69
O=C([N-]S(=O)(=O)N1CCC1)C1=NC2=CC=CC=C2C=C1	REAL250004886655	0	32	-1.0	-60.45	291.91	0.94	-59.51
CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886656	0	39	-1.0	-54.63	325.91	3.00	-51.63
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)SC=C1	REAL250004886657	0	27	-1.0	-53.15	257.90	0.28	-52.87
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004886658	0	27	-1.0	-54.12	262.82	0.39	-53.73
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COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886661	0	31	-1.0	-53.59	279.21	-0.01	-53.60
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CC(=O)NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886663	0	34	-1.0	-61.67	306.05	-0.41	-62.08
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CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886666	0	36	-1.0	-54.67	309.96	2.59	-52.08
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COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(F)=C1	REAL250004886668	0	31	-1.0	-57.26	283.75	0.06	-57.20
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CC1=CC2=NC(C(=O)[N-]S(=O)(=O)N3CCC3)=CN2C=C1	REAL250004886670	0	33	-1.0	-63.68	299.80	1.64	-62.04
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CC(C)=CC1C(C(=O)[N-]S(=O)(=O)N2CCC2)C1(C)C	REAL250004886675	0	40	-1.0	-54.75	325.69	2.75	-52.00
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886676	0	37	-1.0	-51.99	323.09	1.37	-50.62
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886677	0	36	-1.0	-50.79	314.98	2.73	-48.06
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886678	0	31	-1.0	-57.47	279.28	-0.02	-57.49
COC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886679	0	34	-1.0	-51.40	301.68	0.56	-50.84
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CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886682	0	30	-1.0	-54.43	265.81	1.34	-53.09
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886683	0	33	-1.0	-54.95	287.24	2.01	-52.94
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886684	0	33	-1.0	-56.59	292.61	2.00	-54.59
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CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886686	0	34	-1.0	-53.17	301.07	0.93	-52.24
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COC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886689	0	37	-1.0	-54.64	321.89	1.43	-53.21
CC1=CC=CC(C)=C1OCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886690	0	37	-1.0	-55.09	322.85	2.65	-52.44
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CC1=CC=C(CCC(=O)[N-]S(=O)(=O)N2CCC2)C(C)=C1	REAL250004886693	0	39	-1.0	-50.68	331.75	3.26	-47.42
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886694	0	36	-1.0	-55.36	313.04	0.01	-55.35
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=NN1C	REAL250004886695	0	30	-1.0	-54.40	270.58	-1.13	-55.53
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886696	0	36	-1.0	-50.77	316.25	0.29	-50.48
CC(NC(=O)C(C)(C)C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886697	0	39	-1.0	-48.47	330.13	-1.16	-49.63
CC(C)(C)C(=O)NCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886698	0	39	-1.0	-56.26	331.70	-1.35	-57.61
CCCC1=NNC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886699	0	33	-1.0	-48.35	295.82	-0.94	-49.29
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CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886701	0	33	-1.0	-54.97	292.69	2.12	-52.85
COC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886702	0	35	-1.0	-54.58	311.59	1.07	-53.51
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(C)=C1	REAL250004886703	0	33	-1.0	-54.50	287.25	2.02	-52.48
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CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886705	0	34	-1.0	-53.89	301.18	1.90	-51.99
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886706	0	30	-1.0	-56.11	271.21	1.34	-54.77
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1C	REAL250004886707	0	33	-1.0	-56.67	288.17	1.88	-54.79
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=CC=C1[N+](=O)[O-]	REAL250004886708	0	32	-1.0	-51.03	288.07	1.84	-49.19
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CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886710	0	34	-1.0	-54.43	298.73	1.77	-52.66
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886711	0	34	-1.0	-53.52	301.68	0.56	-52.96
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CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004886714	0	33	-1.0	-54.85	302.55	1.73	-53.12
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=CC=CC=C2OC1	REAL250004886715	0	33	-1.0	-54.12	295.54	1.21	-52.91
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886716	0	33	-1.0	-55.14	301.67	1.67	-53.47
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004886717	0	29	-1.0	-52.18	274.90	-0.93	-53.11
O=C(CCN1C(=O)CCC1=O)[N-]S(=O)(=O)N1CCC1	REAL250004886718	0	33	-1.0	-60.54	298.92	-1.28	-61.82
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004886719	0	29	-1.0	-50.91	285.53	0.20	-50.71
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NC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004886721	0	36	-1.0	-57.74	301.99	-2.95	-60.69
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C(C)O1	REAL250004886722	0	30	-1.0	-54.27	272.46	0.20	-54.07
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886723	0	34	-1.0	-54.12	299.64	2.30	-51.82
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886724	0	34	-1.0	-53.94	302.50	1.86	-52.08
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)N2CCC2)C=C1C	REAL250004886725	0	37	-1.0	-54.26	319.50	2.40	-51.86
CC1=CC=C(OCCC(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886726	0	37	-1.0	-49.45	323.46	1.57	-47.88
CCC1=CC=C(OCC(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886727	0	37	-1.0	-53.09	323.99	2.62	-50.47
O=C(COC1=CC=C(F)C=C1)[N-]S(=O)(=O)N1CCC1	REAL250004886728	0	31	-1.0	-50.23	287.51	1.24	-48.99
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C(Cl)S1	REAL250004886729	0	24	-1.0	-48.65	258.00	0.22	-48.43
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886730	0	34	-1.0	-53.68	303.51	2.44	-51.24
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C(C)N1C(C)C	REAL250004886731	0	40	-1.0	-61.27	326.05	2.30	-58.97
CC(=O)N1CCC(C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004886732	0	37	-1.0	-56.08	309.63	-0.33	-56.41
CC1=CC=CC2=NC(C(=O)[N-]S(=O)(=O)N3CCC3)=CN21	REAL250004886733	0	33	-1.0	-64.37	299.12	1.49	-62.88
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886734	0	33	-1.0	-51.77	289.33	1.80	-49.97
NC(=O)NC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886735	0	33	-1.0	-70.79	298.83	-3.23	-74.02
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C2CCCC2=C1	REAL250004886736	0	34	-1.0	-56.78	295.34	2.59	-54.19
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886737	0	35	-1.0	-48.73	310.71	0.83	-47.90
COCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886738	0	34	-1.0	-55.06	304.86	0.41	-54.65
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886739	0	31	-1.0	-55.98	284.29	-2.54	-58.52
O=C(CC1=CC=C2CCCC2=C1)[N-]S(=O)(=O)N1CCC1	REAL250004886740	0	37	-1.0	-53.11	317.72	3.17	-49.94
O=C(CCC1=CC=CC=C1F)[N-]S(=O)(=O)N1CCC1	REAL250004886741	0	33	-1.0	-53.35	299.16	2.10	-51.25
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)N2CCC2)C(C)=C1	REAL250004886742	0	37	-1.0	-53.69	322.58	2.56	-51.13
O=C([N-]S(=O)(=O)N1CCC1)C1CCCC2=CC=CC=C21	REAL250004886743	0	37	-1.0	-53.11	306.19	3.47	-49.64
CC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886744	0	37	-1.0	-53.58	318.98	1.55	-52.03
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=CC=CC=C2O1	REAL250004886745	0	30	-1.0	-55.80	279.28	0.95	-54.85
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C2CCCCC2=C1	REAL250004886746	0	37	-1.0	-56.49	312.51	3.16	-53.33
CC(CC(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CC=C1	REAL250004886747	0	36	-1.0	-50.23	307.01	2.51	-47.72
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=C(CCC2)S1	REAL250004886748	0	31	-1.0	-55.35	286.87	1.62	-53.73
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886749	0	33	-1.0	-51.34	304.55	1.34	-50.00
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886750	0	37	-1.0	-51.13	323.54	1.49	-49.64
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886751	0	34	-1.0	-53.67	303.51	2.45	-51.22
CCSCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886752	0	30	-1.0	-47.97	278.37	0.40	-47.57
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004886753	0	30	-1.0	-55.14	275.62	0.17	-54.97
NC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886754	0	31	-1.0	-65.53	284.31	-2.54	-68.07
CN1CCC(C(=O)[N-]S(=O)(=O)N2CCC2)CC1=O	REAL250004886755	0	34	-1.0	-51.30	290.74	-1.18	-52.48
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886756	0	35	-1.0	-53.06	313.97	1.51	-51.55
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886757	0	35	-1.0	-62.18	311.89	2.74	-59.44
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=CC1=O	REAL250004886758	0	30	-1.0	-48.88	274.60	-0.55	-49.43
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886759	0	34	-1.0	-53.59	297.68	0.59	-53.00
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=NN1C	REAL250004886760	0	33	-1.0	-55.09	292.06	-0.43	-55.52
CCCC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=NN1C	REAL250004886761	0	36	-1.0	-55.64	313.55	0.35	-55.29
O=C(CCC1CCCO1)[N-]S(=O)(=O)N1CCC1	REAL250004886762	0	34	-1.0	-52.05	290.08	-0.63	-52.68
O=C([N-]S(=O)(=O)N1CCC1)C1COCCO1	REAL250004886763	0	29	-1.0	-51.62	257.28	-2.33	-53.95
O=C(CN1C=C([N+](=O)[O-])C=N1)[N-]S(=O)(=O)N1CCC1	REAL250004886764	0	29	-1.0	-51.30	282.55	-0.58	-51.88
CC(F)(F)CCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886765	0	29	-1.0	-48.15	266.28	-0.04	-48.19
O=C(COC1CCCCC1)[N-]S(=O)(=O)N1CCC1	REAL250004886766	0	37	-1.0	-53.05	308.65	1.29	-51.76
O=C(CCOCC(F)(F)F)[N-]S(=O)(=O)N1CCC1	REAL250004886767	0	30	-1.0	-46.34	287.27	-1.22	-47.56
CCOCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886768	0	33	-1.0	-51.44	289.19	-0.92	-52.36
CC(C)OCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886769	0	33	-1.0	-48.35	287.97	-0.94	-49.29
O=C(CCOCC1CCCO1)[N-]S(=O)(=O)N1CCC1	REAL250004886770	0	38	-1.0	-50.97	324.77	-1.23	-52.20
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(=O)NC1=O	REAL250004886771	0	30	-1.0	-55.50	278.00	-2.95	-58.45
O=C([N-]S(=O)(=O)N1CCC1)C1=NOC2=C1CCCC2	REAL250004886772	0	33	-1.0	-58.30	288.45	0.52	-57.78
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886773	0	31	-1.0	-51.01	284.76	-0.58	-51.59
CC(C)(C)C1=NNC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886774	0	36	-1.0	-49.06	313.16	-0.58	-49.64
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CCCCC(CC)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886781	0	38	-1.0	-49.99	309.69	2.39	-47.60
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CC(=O)NCCCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886797	0	39	-1.0	-54.82	337.17	-1.03	-55.85
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CC1=CC=C(OC(C)C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886805	0	37	-1.0	-54.31	320.38	2.41	-51.90
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886806	0	31	-1.0	-57.86	285.52	1.69	-56.17
COC1=CC(CC(=O)[N-]S(=O)(=O)N2CCC2)=CC=C1C	REAL250004886807	0	37	-1.0	-52.22	321.76	1.31	-50.91
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CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886809	0	30	-1.0	-51.30	272.24	1.41	-49.89
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CC(CC(=O)[N-]S(=O)(=O)N1CCC1)CC(C)(C)C	REAL250004886812	0	41	-1.0	-50.23	319.39	1.89	-48.34
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CC(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886816	0	39	-1.0	-54.74	330.93	3.36	-51.38
CSC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886817	0	31	-1.0	-52.90	289.85	1.69	-51.21
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886818	0	29	-1.0	-49.37	270.96	-0.59	-49.96
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CC(OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886820	0	37	-1.0	-55.09	326.87	2.36	-52.73
O=C(COC1CCCC1)[N-]S(=O)(=O)N1CCC1	REAL250004886821	0	34	-1.0	-53.13	291.69	0.68	-52.45
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886822	0	33	-1.0	-48.38	291.69	-2.39	-50.77
CC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886823	0	30	-1.0	-52.91	292.03	-0.78	-53.69
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)N1CCC1	REAL250004886824	0	30	-1.0	-49.80	274.57	-0.76	-50.56
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CN(CC(=O)[N-]S(=O)(=O)N1CCC1)S(C)(=O)=O	REAL250004886826	0	31	-1.0	-65.69	289.91	-4.25	-69.94
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CC(C)SCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886828	0	30	-1.0	-51.44	274.97	0.22	-51.22
CCCOC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886829	0	37	-1.0	-56.91	322.63	1.70	-55.21
CCCCSCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886830	0	33	-1.0	-50.63	299.69	1.18	-49.45
O=C([N-]S(=O)(=O)N1CCC1)C1=CC(F)=CC=C1F	REAL250004886831	0	27	-1.0	-54.41	260.76	0.82	-53.59
O=C([N-]S(=O)(=O)N1CCC1)C1C2CC3CC(C2)CC1C3	REAL250004886832	0	41	-1.0	-54.64	308.77	2.39	-52.25
CC1=CC(OCC(=O)[N-]S(=O)(=O)N2CCC2)=NO1	REAL250004886833	0	30	-1.0	-54.66	280.93	-1.87	-56.53
CON=CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886834	0	34	-1.0	-53.04	313.24	0.78	-52.26
COC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886835	0	31	-1.0	-57.35	283.53	1.31	-56.04
O=C(CCN1C=CC=CC1=O)[N-]S(=O)(=O)N1CCC1	REAL250004886836	0	33	-1.0	-58.87	297.37	0.34	-58.53
NC(=O)NCCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886837	0	35	-1.0	-57.69	308.89	-4.61	-62.30
CC(C)(C)SCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886838	0	33	-1.0	-51.87	291.56	0.71	-51.16
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886839	0	32	-1.0	-50.91	290.58	0.09	-50.82
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886840	0	32	-1.0	-49.83	292.39	0.16	-49.67
O=C([N-]S(=O)(=O)N1CCC1)C1CC(=O)N(C2CC2)C1	REAL250004886841	0	35	-1.0	-53.66	301.06	-0.19	-53.85
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886842	0	35	-1.0	-50.72	312.62	0.78	-49.94
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC2=CNN=C21	REAL250004886843	0	30	-1.0	-72.46	276.44	-0.55	-73.01
O=C([N-]S(=O)(=O)N1CCC1)C1=C2NN=CC2=CC=C1	REAL250004886843	1	30	-1.0	-58.50	274.23	-0.53	-59.03
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CSCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004886845	0	31	-1.0	-55.64	298.85	0.62	-55.02
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004886846	0	30	-1.0	-53.98	284.30	1.18	-52.80
COC1=CC=C(C)C=C1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886847	0	37	-1.0	-56.05	321.90	1.29	-54.76
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1C	REAL250004886848	0	37	-1.0	-61.20	316.00	2.04	-59.16
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886849	0	34	-1.0	-61.37	298.53	1.91	-59.46
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CCCCCCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886852	0	41	-1.0	-49.82	341.16	2.95	-46.87
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886853	0	31	-1.0	-60.98	277.13	1.24	-59.74
CCCCCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886854	0	38	-1.0	-49.60	319.66	2.17	-47.43
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CCCCCCCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886856	0	44	-1.0	-49.85	362.66	3.73	-46.12
CC(C)(C(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CC=C1	REAL250004886857	0	36	-1.0	-53.17	304.79	2.19	-50.98
COC(C(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CC=C1	REAL250004886858	0	34	-1.0	-55.30	304.32	1.45	-53.85
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COC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886860	0	33	-1.0	-58.97	304.57	1.33	-57.64
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886861	0	33	-1.0	-48.80	293.15	-1.18	-49.98
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CCC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886863	0	37	-1.0	-54.33	322.79	2.64	-51.69
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CCCSCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886865	0	30	-1.0	-50.91	278.19	0.40	-50.51
CC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004886866	0	36	-1.0	-49.67	318.89	-0.77	-50.44
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CN1	REAL250004886867	0	29	-1.0	-63.71	273.34	-4.83	-68.54
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CC(=CC(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CC=C1	REAL250004886872	0	34	-1.0	-52.43	302.00	2.58	-49.85
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886873	0	34	-1.0	-57.26	301.14	0.90	-56.36
CN1C=C(CCC(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004886874	0	33	-1.0	-52.29	296.39	-0.15	-52.44
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CC(C)(C)CC(=O)NCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886876	0	39	-1.0	-46.46	324.33	-1.34	-47.80
O=C(CC1=CC=C2OCOC2=C1)[N-]S(=O)(=O)N1CCC1	REAL250004886877	0	33	-1.0	-52.26	298.25	-0.08	-52.34
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N2CCC2)SC=C1	REAL250004886878	0	33	-1.0	-54.39	297.59	1.55	-52.84
COC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886879	0	37	-1.0	-52.50	318.59	1.07	-51.43
CCCCSC(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886880	0	36	-1.0	-51.89	318.14	1.75	-50.14
O=C(CCOCC1=CC=CC=C1)[N-]S(=O)(=O)N1CCC1	REAL250004886881	0	37	-1.0	-49.23	327.60	1.36	-47.87
O=C(CN1C=CC2=CC=CC=C21)[N-]S(=O)(=O)N1CCC1	REAL250004886882	0	34	-1.0	-53.46	305.35	2.74	-50.72
CN1C(C(=O)[N-]S(=O)(=O)N2CCC2)=CC2=CC=CC=C21	REAL250004886883	0	34	-1.0	-54.26	300.33	2.63	-51.63
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)N1CCC1	REAL250004886884	0	29	-1.0	-50.35	278.37	-0.82	-51.17
CC(C)CCSCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886885	0	36	-1.0	-50.50	317.26	1.70	-48.80
CCOC(CC)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886886	0	33	-1.0	-52.35	287.99	0.19	-52.16
N#CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886887	0	32	-1.0	-66.47	298.34	1.93	-64.54
CC(C)COC(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886888	0	36	-1.0	-53.51	308.33	0.84	-52.67
O=C(CC1=CC2=CC=CC=C2O1)[N-]S(=O)(=O)N1CCC1	REAL250004886889	0	33	-1.0	-55.50	300.06	1.79	-53.71
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004886890	0	30	-1.0	-51.01	284.29	1.17	-49.84
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)SC=C1	REAL250004886891	0	30	-1.0	-53.65	278.38	1.00	-52.65
NC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886892	0	28	-1.0	-61.94	276.81	-3.64	-65.58
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886893	0	26	-1.0	-65.00	253.70	-4.68	-69.68
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC2=C1CCC2	REAL250004886894	0	34	-1.0	-57.64	292.28	2.55	-55.09
CCOC(C(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CC=C1	REAL250004886895	0	37	-1.0	-55.79	326.17	2.39	-53.40
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886896	0	36	-1.0	-55.93	313.80	0.26	-55.67
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C2NC(=O)OC2=C1	REAL250004886897	0	30	-1.0	-52.71	281.51	-1.80	-54.51
CCC1=NC(CC(=O)[N-]S(=O)(=O)N2CCC2)=CS1	REAL250004886898	0	32	-1.0	-56.84	299.10	-0.11	-56.95
CC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)N3CCC3)CC2)=C1	REAL250004886899	0	37	-1.0	-53.75	314.74	3.75	-50.00
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886900	0	34	-1.0	-53.58	298.40	0.93	-52.65
CC1CCCCC1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886901	0	39	-1.0	-51.20	302.43	1.79	-49.41
COCC1=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=CS1	REAL250004886902	0	30	-1.0	-58.46	291.11	-2.76	-61.22
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)N1CCC1	REAL250004886903	0	37	-1.0	-49.93	310.60	2.55	-47.38
CCC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004886904	0	29	-1.0	-52.03	279.38	-0.80	-52.83
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CC([N+](=O)[O-])=C1	REAL250004886905	0	32	-1.0	-50.33	299.40	2.00	-48.33
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(=O)N1	REAL250004886906	0	30	-1.0	-69.32	274.00	-1.50	-70.82
COCCOCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886907	0	34	-1.0	-50.06	301.32	-2.42	-52.48
CC(OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886908	0	37	-1.0	-55.09	326.87	2.36	-52.73
CC(C)(CC(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CC=C1	REAL250004886909	0	39	-1.0	-49.09	317.57	2.84	-46.25
CC(=CC(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=C(F)C=C1	REAL250004886910	0	34	-1.0	-49.57	308.40	2.65	-46.92
CCCCOC(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886911	0	36	-1.0	-52.96	309.73	0.93	-52.03
CC(C)CCOCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886912	0	36	-1.0	-52.10	307.31	0.72	-51.38
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886913	0	39	-1.0	-52.94	327.29	1.45	-51.49
COCCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886914	0	33	-1.0	-49.39	288.84	-1.10	-50.49
O=C(COCCC1=CC=CC=C1)[N-]S(=O)(=O)N1CCC1	REAL250004886915	0	37	-1.0	-52.64	328.15	2.45	-50.19
CC(OCC1CCCO1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886916	0	38	-1.0	-59.45	324.05	-0.20	-59.65
O=C([N-]S(=O)(=O)N1CCC1)C1=CSC(C2CC2)=N1	REAL250004886917	0	30	-1.0	-58.17	287.31	-0.29	-58.46
C=CCCOC(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886918	0	34	-1.0	-52.97	301.04	0.71	-52.26
CC1=C2OC(C(=O)[N-]S(=O)(=O)N3CCC3)=CC2=CC=C1	REAL250004886919	0	33	-1.0	-56.32	300.70	1.61	-54.71
CN1N=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1C1CC1	REAL250004886920	0	34	-1.0	-55.13	297.82	0.21	-54.92
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C2COCC2=C1	REAL250004886921	0	32	-1.0	-54.01	285.79	-0.03	-54.04
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004886922	0	26	-1.0	-52.42	257.89	-1.55	-53.97
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC2=C1OCCO2	REAL250004886923	0	33	-1.0	-60.54	292.03	0.97	-59.57
CC1=CC=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886924	0	32	-1.0	-50.67	294.03	2.01	-48.66
O=C(C=CC1=CSC=N1)[N-]S(=O)(=O)N1CCC1	REAL250004886925	0	27	-1.0	-56.28	268.53	-1.04	-57.32
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004886926	0	32	-1.0	-51.97	296.39	-0.18	-52.15
CC(CC(=O)[N-]S(=O)(=O)N1CCC1)C1CCCCC1	REAL250004886927	0	42	-1.0	-50.05	326.86	2.66	-47.39
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004886928	0	30	-1.0	-48.78	281.70	-4.27	-53.05
O=C([N-]S(=O)(=O)N1CCC1)C1(C(F)(F)F)CC1	REAL250004886929	0	27	-1.0	-48.23	257.78	0.35	-47.88
CN1C=C(CC(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004886930	0	30	-1.0	-53.33	274.99	-0.95	-54.28
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886931	0	33	-1.0	-50.93	292.49	0.25	-50.68
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886932	0	33	-1.0	-51.85	293.59	1.93	-49.92
CC1=CC([N+](=O)[O-])=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886933	0	32	-1.0	-44.76	294.00	2.01	-42.75
O=C([N-]S(=O)(=O)N1CCC1)C1CCCCCC1	REAL250004886934	0	36	-1.0	-51.49	285.11	1.23	-50.26
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC(F)=C1F	REAL250004886935	0	27	-1.0	-57.95	260.65	0.82	-57.13
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)N2CCC2)=C1C	REAL250004886936	0	36	-1.0	-56.70	316.82	0.19	-56.51
CC1CCCC(CC(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004886937	0	39	-1.0	-50.73	312.86	2.16	-48.57
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C(C(F)F)C=C1	REAL250004886938	0	30	-1.0	-54.28	283.95	1.60	-52.68
CC(C)C1=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=CS1	REAL250004886939	0	32	-1.0	-57.62	298.59	-0.49	-58.11
CC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004886940	0	37	-1.0	-54.21	316.63	2.87	-51.34
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886941	0	35	-1.0	-51.35	301.05	0.42	-50.93
CC1=NN2C=CC=NC2=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886942	0	32	-1.0	-68.79	295.73	0.02	-68.77
O=C([N-]S(=O)(=O)N1CCC1)C1CCOC2=CC=CC=C21	REAL250004886943	0	35	-1.0	-52.36	297.39	1.58	-50.78
CCC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886944	0	39	-1.0	-52.50	331.97	3.24	-49.26
CCSC(C(=O)[N-]S(=O)(=O)N1CCC1)C(C)C	REAL250004886945	0	36	-1.0	-53.03	309.20	1.62	-51.41
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886946	0	38	-1.0	-49.83	307.27	1.58	-48.25
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886947	0	44	-1.0	-49.75	354.61	3.41	-46.34
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886948	0	30	-1.0	-59.50	275.76	1.42	-58.08
O=C(CCN1CCCC1=O)[N-]S(=O)(=O)N1CCC1	REAL250004886949	0	34	-1.0	-57.29	298.23	-0.67	-57.96
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004886950	0	36	-1.0	-52.50	310.37	2.42	-50.08
CN1N=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1C(F)F	REAL250004886951	0	30	-1.0	-59.52	281.08	-0.93	-60.45
CC1=CC=C(C(C)(C)C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886952	0	39	-1.0	-53.56	326.20	2.87	-50.69
CC(C)CCC(=O)NCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886953	0	39	-1.0	-47.06	331.70	-1.17	-48.23
CC(C)OC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886954	0	37	-1.0	-62.13	316.93	2.77	-59.36
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)N1CCC1	REAL250004886955	0	37	-1.0	-52.05	294.79	1.77	-50.28
O=C([N-]S(=O)(=O)N1CCC1)C1=C(C2CC2)C=CS1	REAL250004886956	0	31	-1.0	-55.70	286.60	1.70	-54.00
O=C(CCCN1C=CC=N1)[N-]S(=O)(=O)N1CCC1	REAL250004886957	0	33	-1.0	-57.03	296.07	0.04	-56.99
CCOCCOC(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886958	0	37	-1.0	-55.49	322.21	-0.42	-55.91
COC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)SC=C1	REAL250004886959	0	28	-1.0	-61.72	269.19	-0.08	-61.80
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004886960	0	36	-1.0	-52.52	310.52	2.46	-50.06
CNC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004886961	0	33	-1.0	-49.11	303.63	-2.79	-51.90
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1Cl	REAL250004886962	0	30	-1.0	-53.23	285.22	1.77	-51.46
CN1C=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C1=O	REAL250004886963	0	30	-1.0	-72.13	272.76	-0.20	-72.33
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC(C(F)F)=C1	REAL250004886964	0	30	-1.0	-60.67	283.96	1.61	-59.06
CCC(CC(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CC=C1	REAL250004886965	0	39	-1.0	-51.82	326.14	3.09	-48.73
O=C([N-]S(=O)(=O)N1CCC1)C1CCC2=CC=CC=C21	REAL250004886966	0	34	-1.0	-52.75	294.49	2.32	-50.43
COC(=O)NCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886967	0	31	-1.0	-52.80	283.80	-4.00	-56.80
CC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004886968	0	37	-1.0	-58.56	309.80	-0.39	-58.95
O=C(CN1N=CC2=CC=CC=C21)[N-]S(=O)(=O)N1CCC1	REAL250004886969	0	33	-1.0	-57.88	300.87	0.87	-57.01
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886970	0	36	-1.0	-50.79	308.95	2.55	-48.24
COC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886971	0	37	-1.0	-56.74	325.21	-0.60	-57.34
COC(=O)NCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886972	0	34	-1.0	-50.64	305.30	-3.20	-53.84
CSC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)SC=C1	REAL250004886973	0	28	-1.0	-57.61	278.26	0.61	-57.00
O=C(CC1=CCCCC1)[N-]S(=O)(=O)N1CCC1	REAL250004886974	0	34	-1.0	-51.33	288.06	1.49	-49.84
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886975	0	38	-1.0	-50.20	310.40	1.51	-48.69
COC(=O)CSCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886976	0	33	-1.0	-50.09	312.16	0.43	-49.66
CCC(CC(=O)[N-]S(=O)(=O)N1CCC1)C(C)C	REAL250004886977	0	38	-1.0	-49.58	298.51	1.39	-48.19
O=C([N-]S(=O)(=O)N1CCC1)C1=CN=C(C2CC2)S1	REAL250004886978	0	30	-1.0	-52.42	289.06	0.15	-52.27
CN1N=NC2=CC(C(=O)[N-]S(=O)(=O)N3CCC3)=CC=C21	REAL250004886979	0	32	-1.0	-55.95	293.74	-0.87	-56.82
COC(C)(C(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CC=C1	REAL250004886980	0	37	-1.0	-54.64	312.75	0.61	-54.03
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CC=C1F	REAL250004886981	0	30	-1.0	-49.92	276.49	1.38	-48.54
COC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(C)=NN1C	REAL250004886982	0	34	-1.0	-57.35	309.40	-2.32	-59.67
O=C(COCC1CCCO1)[N-]S(=O)(=O)N1CCC1	REAL250004886983	0	35	-1.0	-57.73	303.82	-0.90	-58.63
O=C([N-]S(=O)(=O)N1CCC1)C1=COC2=CC=CC=C12	REAL250004886984	0	30	-1.0	-57.88	277.92	0.91	-56.97
O=C([N-]S(=O)(=O)N1CCC1)C1COC2=CC=CC=C21	REAL250004886985	0	32	-1.0	-51.55	284.31	0.25	-51.30
COC(=O)N[C@H](C(=O)[N-]S(=O)(=O)N1CCC1)C(C)C	REAL250004886986	0	37	-1.0	-46.90	315.99	-1.72	-48.62
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1C	REAL250004886987	0	37	-1.0	-54.15	321.12	1.66	-52.49
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)N1CCC1	REAL250004886988	0	35	-1.0	-52.59	300.22	-0.21	-52.80
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886989	0	32	-1.0	-64.01	297.30	-3.41	-67.42
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886990	0	30	-1.0	-54.88	272.33	-1.04	-55.92
CSC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004886991	0	28	-1.0	-52.66	275.60	-0.26	-52.92
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886992	0	36	-1.0	-51.04	309.99	2.53	-48.51
CCN1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004886993	0	30	-1.0	-53.76	275.72	-0.78	-54.54
COC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004886994	0	29	-1.0	-46.68	271.81	-4.65	-51.33
O=C(CCCN1C=CC=CC1=O)[N-]S(=O)(=O)N1CCC1	REAL250004886995	0	36	-1.0	-61.79	318.88	1.14	-60.65
O=C([N-]S(=O)(=O)N1CCC1)C1=CN2C=NN=C2C=C1	REAL250004886996	0	29	-1.0	-47.37	270.80	1.96	-45.41
CNC(=O)C1(C(=O)[N-]S(=O)(=O)N2CCC2)CCC1	REAL250004886997	0	34	-1.0	-49.68	292.42	-1.68	-51.36
CC1CCCCC1OCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886998	0	40	-1.0	-53.40	328.45	1.94	-51.46
CC(C)NC(=O)CCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004886999	0	39	-1.0	-60.84	335.39	-0.98	-61.82
O=C(CC1CCOCC1)[N-]S(=O)(=O)N1CCC1	REAL250004887000	0	34	-1.0	-49.61	283.08	-0.84	-50.45
CCC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887001	0	39	-1.0	-50.38	325.72	3.81	-46.57
COC(=O)NC(C(=O)[N-]S(=O)(=O)N1CCC1)C(C)C	REAL250004887002	0	37	-1.0	-46.42	310.54	-2.01	-48.43
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)N1CCC1	REAL250004887003	0	29	-1.0	-51.98	277.88	-0.91	-52.89
CC1=NN=C2C=CC(C(=O)[N-]S(=O)(=O)N3CCC3)=CN12	REAL250004887004	0	32	-1.0	-47.81	292.66	1.78	-46.03
CSCC(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887005	0	30	-1.0	-48.29	275.31	0.08	-48.21
CC(C(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CC=C1F	REAL250004887006	0	33	-1.0	-52.03	294.14	1.81	-50.22
O=C([N-]S(=O)(=O)N1CCC1)C1=NC=CC2=CC=CC=C21	REAL250004887007	0	32	-1.0	-60.84	286.50	1.02	-59.82
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887008	0	36	-1.0	-60.54	314.76	-1.78	-62.32
COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(C)=C1	REAL250004887009	0	34	-1.0	-52.99	295.23	0.66	-52.33
O=C(CCC(=O)C1=CC=CC=C1)[N-]S(=O)(=O)N1CCC1	REAL250004887010	0	35	-1.0	-50.92	313.81	1.89	-49.03
O=C([N-]S(=O)(=O)N1CCC1)C1CC2=CC=CC=C21	REAL250004887011	0	31	-1.0	-53.19	277.44	1.81	-51.38
CC1CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004887012	0	36	-1.0	-52.33	288.65	1.25	-51.08
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N2CCC2)N=CO1	REAL250004887013	0	32	-1.0	-56.86	286.53	-2.69	-59.55
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887014	0	36	-1.0	-52.45	316.54	0.38	-52.07
CC1=NC(CCC(=O)[N-]S(=O)(=O)N2CCC2)=CS1	REAL250004887015	0	32	-1.0	-52.48	299.83	-0.21	-52.69
CC(=CC(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CC=C1C	REAL250004887016	0	37	-1.0	-52.55	318.92	3.09	-49.46
O=C(COC1CCOCC1)[N-]S(=O)(=O)N1CCC1	REAL250004887017	0	35	-1.0	-53.69	299.83	-1.10	-54.79
CCCCC(CC)CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887018	0	41	-1.0	-51.06	329.65	2.46	-48.60
O=C(CC1CCC2=CC=CC=C21)[N-]S(=O)(=O)N1CCC1	REAL250004887019	0	37	-1.0	-54.87	309.85	3.03	-51.84
CC1CCCC(OCC(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004887020	0	40	-1.0	-54.64	327.41	1.99	-52.65
CC1=CC=CC=C1C(C)CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887021	0	39	-1.0	-50.23	324.46	3.05	-47.18
O=C([N-]S(=O)(=O)N1CCC1)C1CSC2=CC=CC=C21	REAL250004887022	0	32	-1.0	-52.68	294.79	2.05	-50.63
O=C([N-]S(=O)(=O)N1CCC1)C1CCSCC1	REAL250004887023	0	31	-1.0	-48.64	273.74	0.56	-48.08
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887024	0	33	-1.0	-61.22	293.66	-0.31	-61.53
CC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887025	0	42	-1.0	-52.94	330.82	2.81	-50.13
CC1CCC(CC(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004887026	0	39	-1.0	-51.00	305.82	1.94	-49.06
CC1=NOC(COCC(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887027	0	32	-1.0	-56.10	298.23	-2.73	-58.83
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887028	0	39	-1.0	-52.20	315.17	2.26	-49.94
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887029	0	42	-1.0	-52.53	328.39	2.68	-49.85
O=C(CCC1CCCCO1)[N-]S(=O)(=O)N1CCC1	REAL250004887030	0	37	-1.0	-51.49	308.18	0.19	-51.30
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887031	0	40	-1.0	-55.01	326.46	1.98	-53.03
CC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887032	0	40	-1.0	-54.33	329.09	2.02	-52.31
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887033	0	34	-1.0	-47.29	296.83	-0.01	-47.30
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887034	0	44	-1.0	-50.15	352.97	3.93	-46.22
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887035	0	37	-1.0	-54.24	312.10	1.41	-52.83
COC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004887036	0	37	-1.0	-51.81	318.61	1.09	-50.72
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(C(C)C)=N1	REAL250004887037	0	37	-1.0	-49.20	321.01	0.48	-48.72
O=C([N-]S(=O)(=O)N1CCC1)C1CC2CCC1O2	REAL250004887038	0	32	-1.0	-55.81	270.16	-1.27	-57.08
COC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)SC(C)=C1	REAL250004887039	0	31	-1.0	-62.57	290.98	0.72	-61.85
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887040	0	34	-1.0	-65.81	306.24	-1.04	-66.85
O=C([N-]S(=O)(=O)N1CCC1)C1(C2=CC=CC(F)=C2)CC1	REAL250004887041	0	34	-1.0	-50.12	299.72	3.15	-46.97
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)N=NN1CC	REAL250004887042	0	35	-1.0	-57.38	309.01	-1.05	-58.43
CC(C(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CC(F)=C1	REAL250004887043	0	33	-1.0	-48.94	295.50	1.85	-47.09
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)N=NN1C	REAL250004887044	0	29	-1.0	-56.66	264.83	-2.66	-59.32
CC(C(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CS1	REAL250004887045	0	30	-1.0	-50.92	281.07	0.99	-49.93
O=C([N-]S(=O)(=O)N1CCC1)C1(C2=CC=CC=C2F)CC1	REAL250004887046	0	34	-1.0	-60.30	307.31	2.46	-57.84
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=C(C=CO2)S1	REAL250004887047	0	27	-1.0	-54.51	268.50	-0.08	-54.59
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887048	0	36	-1.0	-52.51	310.51	2.45	-50.06
CC(C(=O)[N-]S(=O)(=O)N1CCC1)C1=CSC=C1	REAL250004887049	0	30	-1.0	-50.55	280.16	0.81	-49.74
CCOC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CC=N1	REAL250004887050	0	33	-1.0	-51.94	299.02	-1.69	-53.63
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)N=CO1	REAL250004887051	0	29	-1.0	-56.28	266.53	-3.32	-59.60
CCCCSCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887052	0	36	-1.0	-47.60	321.36	1.98	-45.62
CC(C)(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887053	0	39	-1.0	-51.65	325.17	2.86	-48.79
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CSCCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887055	0	33	-1.0	-49.11	299.90	1.06	-48.05
CN1C=CC2=C(C(=O)[N-]S(=O)(=O)N3CCC3)C=CC=C21	REAL250004887056	0	34	-1.0	-64.69	301.32	2.42	-62.27
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887057	0	39	-1.0	-60.67	336.26	-1.02	-61.69
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887058	0	29	-1.0	-61.36	283.60	0.03	-61.33
CC1=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=C2C=CC=CN12	REAL250004887059	0	33	-1.0	-70.87	297.77	1.62	-69.25
O=C(CCCOC1=CC=CN=C1)[N-]S(=O)(=O)N1CCC1	REAL250004887060	0	36	-1.0	-52.73	318.43	-0.13	-52.86
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004887061	0	36	-1.0	-52.41	288.65	1.27	-51.14
O=C([N-]S(=O)(=O)N1CCC1)C1=C2C=CC=CN2N=C1	REAL250004887062	0	30	-1.0	-61.62	276.68	0.35	-61.27
O=C([N-]S(=O)(=O)N1CCC1)C1CCCCCCC1	REAL250004887063	0	39	-1.0	-52.48	295.79	1.83	-50.65
CC(C(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CO1	REAL250004887064	0	30	-1.0	-53.57	273.02	0.45	-53.12
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887065	0	30	-1.0	-51.84	277.62	1.41	-50.43
CC1CCC(CCC(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004887066	0	37	-1.0	-52.10	311.54	0.11	-51.99
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004887067	0	32	-1.0	-51.33	300.85	0.00	-51.33
CCCCCCC(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887068	0	41	-1.0	-50.54	336.83	2.68	-47.86
O=C([N-]S(=O)(=O)N1CCC1)C1=CN=C2C=CSC2=C1	REAL250004887069	0	29	-1.0	-51.98	281.46	0.11	-51.87
O=C(CCC1CCOCC1)[N-]S(=O)(=O)N1CCC1	REAL250004887070	0	37	-1.0	-50.85	305.50	-0.15	-51.00
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004887071	0	33	-1.0	-54.94	294.93	1.28	-53.66
O=C(CCCC1CCCC1)[N-]S(=O)(=O)N1CCC1	REAL250004887072	0	39	-1.0	-50.10	319.37	2.43	-47.67
CN1N=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1C1CC1	REAL250004887073	0	34	-1.0	-62.21	303.96	0.31	-61.90
CCCCCC(C)CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887074	0	41	-1.0	-49.50	333.12	2.63	-46.87
CC(C(=O)[N-]S(=O)(=O)N1CCC1)C1CCCC1	REAL250004887075	0	36	-1.0	-52.17	293.54	1.41	-50.76
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(F)=C1	REAL250004887076	0	30	-1.0	-59.05	275.75	1.43	-57.62
CC1=CSC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887077	0	27	-1.0	-53.43	257.87	0.22	-53.21
CC(C)C(C(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CC=C1	REAL250004887078	0	39	-1.0	-51.64	323.63	3.63	-48.01
O=C(CC1=CC(F)=CC=C1F)[N-]S(=O)(=O)N1CCC1	REAL250004887079	0	30	-1.0	-51.22	284.00	1.37	-49.85
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004887080	0	25	-1.0	-47.01	262.60	0.17	-46.84
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004887081	0	30	-1.0	-56.00	272.03	0.07	-55.93
CC(C)(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887082	0	37	-1.0	-53.19	309.64	2.01	-51.18
NC(=O)CN1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)N=N1	REAL250004887083	0	30	-1.0	-66.37	286.24	-6.09	-72.46
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004887084	0	33	-1.0	-54.31	306.85	1.47	-52.84
C=CCOCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887085	0	34	-1.0	-51.59	302.10	-0.34	-51.93
O=C([N-]S(=O)(=O)N1CCC1)C1CC1C1CCCCC1	REAL250004887086	0	40	-1.0	-53.70	322.35	2.91	-50.79
CC(C)CC(=O)NCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887087	0	39	-1.0	-56.25	331.49	-1.23	-57.48
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC2=CN=CC=C21	REAL250004887088	0	32	-1.0	-58.68	285.60	1.15	-57.53
O=C(CCC(F)(F)F)[N-]S(=O)(=O)N1CCC1	REAL250004887089	0	26	-1.0	-44.86	251.80	-0.56	-45.42
O=C(CC1CCCCCC1)[N-]S(=O)(=O)N1CCC1	REAL250004887090	0	39	-1.0	-51.58	304.36	1.92	-49.66
CC(C(=O)[N-]S(=O)(=O)N1CCC1)C1=CN(C)N=C1	REAL250004887091	0	33	-1.0	-55.36	293.92	-0.40	-55.76
O=C(CCC1=COC=C1)[N-]S(=O)(=O)N1CCC1	REAL250004887092	0	30	-1.0	-51.07	274.32	0.02	-51.05
O=C(CCC1CCCOC1)[N-]S(=O)(=O)N1CCC1	REAL250004887093	0	37	-1.0	-49.76	305.42	-0.14	-49.90
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887094	0	29	-1.0	-57.62	261.68	-0.55	-58.17
CN1N=CC2=CC(C(=O)[N-]S(=O)(=O)N3CCC3)=CN=C21	REAL250004887095	0	32	-1.0	-50.57	294.28	-0.19	-50.76
O=C(CCOC1CCOCC1)[N-]S(=O)(=O)N1CCC1	REAL250004887096	0	38	-1.0	-48.33	320.79	-1.40	-49.73
CC1(C)C(C(=O)[N-]S(=O)(=O)N2CCC2)C1(C)C	REAL250004887097	0	36	-1.0	-52.14	294.39	1.86	-50.28
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C(F)C=C1F	REAL250004887098	0	30	-1.0	-52.54	281.03	1.46	-51.08
CC1=NOC(C(F)F)=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887099	0	29	-1.0	-52.84	284.11	-0.31	-53.15
O=C(CCC1CCOC1)[N-]S(=O)(=O)N1CCC1	REAL250004887100	0	34	-1.0	-49.63	288.86	-0.91	-50.54
N#CC1=CSC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887101	0	25	-1.0	-50.45	261.93	-0.01	-50.46
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887102	0	36	-1.0	-50.39	310.96	0.68	-49.71
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=NN1C	REAL250004887103	0	36	-1.0	-61.90	313.08	0.05	-61.85
COC1=CSC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887104	0	28	-1.0	-52.89	271.48	-1.07	-53.96
CC(C)CCCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887105	0	41	-1.0	-49.66	337.23	2.68	-46.98
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004887106	0	33	-1.0	-50.52	296.24	1.00	-49.52
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887107	0	30	-1.0	-55.74	277.83	-2.71	-58.45
O=C(COC1CCOC1)[N-]S(=O)(=O)N1CCC1	REAL250004887108	0	32	-1.0	-51.98	282.17	-1.93	-53.91
O=C([N-]S(=O)(=O)N1CCC1)C1CC12CCCC2	REAL250004887109	0	34	-1.0	-53.08	285.18	1.58	-51.50
O=C([N-]S(=O)(=O)N1CCC1)C1CC(F)(F)C1	REAL250004887110	0	27	-1.0	-45.84	252.15	-0.26	-46.10
CN1N=C2CCCCC2=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887111	0	37	-1.0	-52.66	309.98	1.23	-51.43
COCCC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCC1	REAL250004887112	0	37	-1.0	-53.45	309.58	-0.35	-53.80
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004887113	0	39	-1.0	-54.39	328.40	3.25	-51.14
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC(Cl)=C1F	REAL250004887114	0	27	-1.0	-56.76	270.53	1.24	-55.52
O=C(CC1=CC=C(F)C=C1F)[N-]S(=O)(=O)N1CCC1	REAL250004887115	0	30	-1.0	-50.23	284.05	1.37	-48.86
O=C(CC1=CC=C(F)C(F)=C1)[N-]S(=O)(=O)N1CCC1	REAL250004887116	0	30	-1.0	-47.96	284.89	1.38	-46.58
O=C(CC1=C(F)C=CC=C1F)[N-]S(=O)(=O)N1CCC1	REAL250004887117	0	30	-1.0	-55.48	282.80	1.31	-54.17
O=C([N-]S(=O)(=O)N1CCC1)C1CC1CC1=CC=CC=C1	REAL250004887118	0	37	-1.0	-52.33	319.89	3.52	-48.81
O=C(CC1=CC=CC(F)=C1F)[N-]S(=O)(=O)N1CCC1	REAL250004887119	0	30	-1.0	-55.05	283.89	1.36	-53.69
CC(C)CC(C)OCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887120	0	42	-1.0	-48.52	347.48	1.20	-47.32
O=C(CC1CCCCO1)[N-]S(=O)(=O)N1CCC1	REAL250004887121	0	34	-1.0	-54.18	286.28	0.22	-53.96
CCN(CC)C(=O)CCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887122	0	39	-1.0	-51.51	331.33	0.47	-51.04
COC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CC=C1F	REAL250004887123	0	31	-1.0	-49.82	285.49	0.04	-49.78
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887124	0	30	-1.0	-51.91	287.94	1.84	-50.07
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CC(C)CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCCC1	REAL250004887126	0	42	-1.0	-52.60	322.65	2.80	-49.80
COCC(C)CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887127	0	33	-1.0	-50.84	283.33	-1.24	-52.08
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CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887130	0	33	-1.0	-50.69	290.45	0.44	-50.25
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COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004887137	0	30	-1.0	-49.83	289.18	-0.61	-50.44
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CC(C)OC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CC=N1	REAL250004887139	0	36	-1.0	-52.51	319.15	-0.76	-53.27
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887140	0	33	-1.0	-52.91	304.52	-2.92	-55.83
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887141	0	35	-1.0	-59.08	305.77	0.61	-58.47
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CCOC(CC(=O)[N-]S(=O)(=O)N1CCC1)C(C)C	REAL250004887150	0	39	-1.0	-51.91	319.05	1.03	-50.88
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887151	0	30	-1.0	-56.25	273.74	0.00	-56.25
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887152	0	32	-1.0	-48.02	283.97	-0.41	-48.43
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CCC1CCC(C(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004887157	0	34	-1.0	-55.63	290.62	0.47	-55.16
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CC(C)CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCC1	REAL250004887159	0	39	-1.0	-52.92	307.92	2.03	-50.89
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CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887163	0	34	-1.0	-50.98	306.49	0.30	-50.68
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)N=C1	REAL250004887164	0	29	-1.0	-58.00	267.09	-0.58	-58.58
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004887165	0	30	-1.0	-53.37	274.84	0.22	-53.15
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CCCC(C(=O)[N-]S(=O)(=O)N1CCC1)C(C)C	REAL250004887167	0	38	-1.0	-50.90	303.49	1.94	-48.96
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CC(C)=C1F	REAL250004887168	0	33	-1.0	-50.52	296.78	2.01	-48.51
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887169	0	34	-1.0	-56.20	294.40	2.01	-54.19
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CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887171	0	33	-1.0	-59.26	296.67	-0.44	-59.70
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887172	0	30	-1.0	-58.69	274.81	-1.36	-60.05
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004887173	0	33	-1.0	-49.30	298.76	-1.67	-50.97
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004887174	0	42	-1.0	-51.39	330.35	2.66	-48.73
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CCCC(CCC)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887176	0	38	-1.0	-50.57	309.91	2.35	-48.22
CC1(CC(=O)[N-]S(=O)(=O)N2CCC2)CCCCC1	REAL250004887177	0	39	-1.0	-49.74	299.95	1.79	-47.95
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)N3CCC3)=CC=C21	REAL250004887178	0	33	-1.0	-63.36	298.11	2.00	-61.36
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CC(C(=O)[N-]S(=O)(=O)N1CCC1)C1CCOCC1	REAL250004887180	0	37	-1.0	-50.25	299.58	-0.40	-50.65
CN(CC(=O)[N-]S(=O)(=O)N1CCC1)CC1=CC=CC=C1	REAL250004887181	0	38	-1.0	-51.23	322.64	0.34	-50.89
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CSC(C)CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887185	0	30	-1.0	-52.26	272.72	0.09	-52.17
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CN1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(C(F)F)=N1	REAL250004887188	0	30	-1.0	-55.75	282.04	-0.79	-56.54
COCCC1(C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004887189	0	34	-1.0	-52.77	298.62	-0.68	-53.45
CCCN1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)N=N1	REAL250004887190	0	32	-1.0	-54.95	292.23	-1.52	-56.47
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CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887192	0	30	-1.0	-48.60	272.21	1.41	-47.19
CC(C)OC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887193	0	36	-1.0	-56.12	319.82	-0.86	-56.98
CCC(SC)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887194	0	30	-1.0	-48.88	275.53	0.06	-48.82
CC(C)C1=NC=C(C(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004887195	0	32	-1.0	-51.92	300.13	-0.17	-52.09
CC1(OCC(=O)[N-]S(=O)(=O)N2CCC2)CCC1	REAL250004887196	0	34	-1.0	-54.20	290.06	0.47	-53.73
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004887197	0	28	-1.0	-49.46	270.86	-4.59	-54.05
CC1=C2NC(C(=O)[N-]S(=O)(=O)N3CCC3)=CC2=CC=C1	REAL250004887198	0	34	-1.0	-53.29	304.30	1.04	-52.25
CCC(=O)N1CCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004887199	0	37	-1.0	-58.78	314.87	-0.38	-59.16
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004887200	0	35	-1.0	-51.82	304.89	0.71	-51.11
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004887201	0	42	-1.0	-51.03	325.99	2.43	-48.60
CCC(C)OCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887202	0	33	-1.0	-53.07	287.78	0.17	-52.90
CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887203	0	30	-1.0	-48.99	282.54	1.86	-47.13
CC(CCC(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CC=C1	REAL250004887204	0	39	-1.0	-51.53	329.36	3.21	-48.32
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CCOC(=O)NCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887206	0	37	-1.0	-50.65	327.16	-2.28	-52.93
CC1(C)CCCCC1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887207	0	42	-1.0	-51.55	318.74	2.17	-49.38
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CC1=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=C(C)S1	REAL250004887210	0	29	-1.0	-57.40	274.50	-1.00	-58.40
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)SC=N1	REAL250004887211	0	29	-1.0	-51.40	274.44	-0.93	-52.33
CCCC1CC(C(=O)[N-]S(=O)(=O)N2CCC2)CCO1	REAL250004887212	0	40	-1.0	-51.10	322.75	0.67	-50.43
O=C(CCCC1=CSC=C1)[N-]S(=O)(=O)N1CCC1	REAL250004887213	0	33	-1.0	-50.69	305.06	1.78	-48.91
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887214	0	32	-1.0	-64.98	291.05	1.08	-63.90
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004887215	0	32	-1.0	-53.87	292.53	1.17	-52.70
CCC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004887216	0	35	-1.0	-54.96	312.84	1.95	-53.01
CC(=O)CCCCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887217	0	40	-1.0	-53.75	342.86	2.08	-51.67
O=C([N-]S(=O)(=O)N1CCC1)C12CCC(CC1)C2	REAL250004887218	0	34	-1.0	-54.14	280.68	1.07	-53.07
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887219	0	33	-1.0	-53.41	294.83	0.53	-52.88
CN1C=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887220	0	29	-1.0	-67.13	277.45	-0.04	-67.17
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=NC(C2CC2)=C1	REAL250004887221	0	33	-1.0	-51.77	294.73	0.92	-50.85
CO[C@@H](C(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CC=C1	REAL250004887222	0	34	-1.0	-55.29	304.32	1.45	-53.84
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CC(=O)N[C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887225	0	39	-1.0	-61.45	323.63	0.12	-61.33
CCC(C)CCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887226	0	41	-1.0	-49.61	333.96	2.55	-47.06
CN(CC(=O)[N-]S(=O)(=O)N1CCC1)C1CCSC1	REAL250004887227	0	36	-1.0	-49.37	305.00	-0.95	-50.32
C[N@H+](CC(=O)[N-]S(=O)(=O)N1CCC1)C1CCSC1	REAL250004887227	1	37	0.0	-44.68	307.24	1.24	-43.44
C[N@@H+](CC(=O)[N-]S(=O)(=O)N1CCC1)C1CCSC1	REAL250004887227	1	37	0.0	-43.16	307.04	1.26	-41.90
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887228	0	33	-1.0	-51.24	302.62	0.99	-50.25
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)N2CCC2)C(C)=C1	REAL250004887229	0	39	-1.0	-52.98	327.68	2.95	-50.03
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CC1=CC=C(CC(C)C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004887232	0	39	-1.0	-50.95	331.35	3.21	-47.74
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CC1CC(C(=O)[N-]S(=O)(=O)N2CCC2)CCC1=O	REAL250004887234	0	35	-1.0	-50.18	293.31	0.39	-49.79
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CC(C)(C)OCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887237	0	33	-1.0	-53.32	281.04	-0.24	-53.56
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COCCCC(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887239	0	36	-1.0	-50.05	306.01	-0.59	-50.64
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=CC2=C[NH+]=CN21	REAL250004887240	0	34	0.0	-64.63	300.07	2.71	-61.92
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CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887251	0	35	-1.0	-49.72	288.15	0.33	-49.39
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CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004887257	0	29	-1.0	-52.52	266.89	-3.38	-55.90
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CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887264	0	23	-1.0	-43.93	243.99	-0.56	-44.49
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CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887270	0	35	-1.0	-57.07	306.12	1.37	-55.70
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1F	REAL250004887271	0	31	-1.0	-62.34	283.64	0.06	-62.28
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004887272	0	39	-1.0	-52.37	308.31	1.70	-50.67
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COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887276	0	31	-1.0	-47.08	282.22	-3.73	-50.81
CC(C)(C)SCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887277	0	39	-1.0	-51.38	334.73	2.27	-49.11
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COC1CCC(CC(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004887286	0	40	-1.0	-51.65	322.39	0.69	-50.96
CC1CC(C(=O)[N-]S(=O)(=O)N2CCC2)CCO1	REAL250004887287	0	34	-1.0	-51.38	286.57	-0.83	-52.21
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COC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887295	0	32	-1.0	-52.27	299.72	-0.48	-52.75
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COC(=O)C1(C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004887302	0	30	-1.0	-50.29	275.23	-0.01	-50.30
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)OC(C2CC2)=N1	REAL250004887303	0	33	-1.0	-53.07	298.36	-1.79	-54.86
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887304	0	41	-1.0	-51.17	327.57	2.03	-49.14
CN1N=NC2=CC=C(C(=O)[N-]S(=O)(=O)N3CCC3)C=C21	REAL250004887305	0	32	-1.0	-50.27	292.83	-0.75	-51.02
CC1(C)CC(CC(=O)[N-]S(=O)(=O)N2CCC2)CCO1	REAL250004887306	0	40	-1.0	-49.68	317.83	0.30	-49.38
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CCC1CC(CC(=O)[N-]S(=O)(=O)N2CCC2)CCO1	REAL250004887309	0	40	-1.0	-49.35	325.04	0.74	-48.61
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CC1=NSC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887312	0	26	-1.0	-47.02	251.89	-1.16	-48.18
COC(=O)C1=NOC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887313	0	29	-1.0	-45.18	283.69	-1.41	-46.59
CCC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=NN1C	REAL250004887314	0	33	-1.0	-61.87	295.02	-0.45	-62.32
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CN1CCOCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887316	0	33	-1.0	-50.62	278.82	-4.03	-54.65
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CN2C(=O)NN=C12	REAL250004887317	0	30	-1.0	-55.23	281.40	-0.84	-56.07
CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCCOC1	REAL250004887318	0	34	-1.0	-54.66	280.40	-1.04	-55.70
C#CCCCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887319	0	34	-1.0	-51.42	303.94	1.91	-49.51
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004887320	0	39	-1.0	-52.00	316.02	2.04	-49.96
CC1(C)CCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004887321	0	36	-1.0	-51.80	296.39	1.31	-50.49
CCCN1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004887322	0	33	-1.0	-53.21	297.22	-0.02	-53.23
COC(C)CCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887323	0	33	-1.0	-51.16	286.88	-1.11	-52.27
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CCC1CC(C(=O)[N-]S(=O)(=O)N2CCC2)CCO1	REAL250004887327	0	37	-1.0	-50.87	301.25	-0.10	-50.97
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CC(C)OCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887329	0	36	-1.0	-51.50	309.47	-0.17	-51.67
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COC1(CC(=O)[N-]S(=O)(=O)N2CCC2)CCC1	REAL250004887332	0	34	-1.0	-53.73	286.96	0.18	-53.55
CC1OCCCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887333	0	34	-1.0	-53.94	278.56	-0.05	-53.99
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887334	0	37	-1.0	-59.72	307.88	0.46	-59.26
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CC1=CN2C=CN=C(C(=O)[N-]S(=O)(=O)N3CCC3)C2=N1	REAL250004887338	0	32	-1.0	-69.62	294.13	0.09	-69.53
CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCCCC1	REAL250004887339	0	36	-1.0	-52.76	287.70	1.16	-51.60
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COC1CCC(C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004887341	0	37	-1.0	-49.76	306.79	-0.17	-49.93
CCN1C=C(CC(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004887342	0	33	-1.0	-53.38	296.52	-0.08	-53.46
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004887343	0	33	-1.0	-53.71	294.38	-0.27	-53.98
NC(=O)C1CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004887344	0	37	-1.0	-63.48	310.07	-2.51	-65.99
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887345	0	36	-1.0	-52.25	307.91	2.41	-49.84
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CC(=O)[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCC2)C1(C)C	REAL250004887347	0	38	-1.0	-61.09	303.07	1.66	-59.43
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887348	0	34	-1.0	-61.14	298.52	1.91	-59.23
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CC(=O)N1CC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004887351	0	31	-1.0	-51.09	280.15	-1.94	-53.03
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CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004887354	0	39	-1.0	-51.36	313.40	2.08	-49.28
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887355	0	36	-1.0	-52.04	291.05	1.35	-50.69
COCCN1C=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887356	0	34	-1.0	-59.77	308.64	-1.76	-61.53
COC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=NN1C	REAL250004887357	0	31	-1.0	-58.85	277.34	-3.35	-62.20
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887358	0	30	-1.0	-50.06	270.55	-0.33	-50.39
CN1N=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887359	0	29	-1.0	-43.39	279.22	0.51	-42.88
O=C([N-]S(=O)(=O)N1CCC1)C1=CCCCCC1	REAL250004887360	0	34	-1.0	-54.67	280.76	1.47	-53.20
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)N1CCC1	REAL250004887361	0	29	-1.0	-49.06	268.37	-1.98	-51.04
COC(C(=O)[N-]S(=O)(=O)N1CCC1)C(C)C	REAL250004887362	0	33	-1.0	-51.54	281.22	0.38	-51.16
CN1N=C2C=CC=CC2=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887363	0	33	-1.0	-54.13	293.75	1.07	-53.06
CN1CCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1=O	REAL250004887364	0	31	-1.0	-58.56	274.15	-1.77	-60.33
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887365	0	36	-1.0	-53.01	290.87	1.16	-51.85
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887366	0	37	-1.0	-55.68	300.66	0.77	-54.91
O=C([N-]S(=O)(=O)N1CCC1)C1=C2C=NC=CN2N=C1	REAL250004887367	0	29	-1.0	-54.87	271.67	-1.48	-56.35
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)OC(CC2CC2)=N1	REAL250004887368	0	36	-1.0	-52.17	319.99	-1.07	-53.24
CCOC1CC(CC(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004887369	0	37	-1.0	-50.29	315.31	0.28	-50.01
O=C([N-]S(=O)(=O)N1CCC1)C1=NNC2=C1CCCCC2	REAL250004887370	0	37	-1.0	-60.84	305.15	-0.17	-61.01
O=C([N-]S(=O)(=O)N1CCC1)C1=C2CCCCCC2=NN1	REAL250004887370	1	37	-1.0	-50.90	305.17	-0.19	-51.09
CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CNC(=O)C1	REAL250004887371	0	31	-1.0	-47.21	272.42	-3.65	-50.86
C=CCC(C(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CC=C1	REAL250004887372	0	37	-1.0	-51.62	318.61	3.60	-48.02
COC1=NC=C(C=CC(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004887373	0	33	-1.0	-51.42	304.01	-3.50	-54.92
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887374	0	33	-1.0	-48.93	293.84	-0.39	-49.32
O=C([N-]S(=O)(=O)N1CCC1)C1(F)CCCC1	REAL250004887375	0	30	-1.0	-50.65	261.29	0.18	-50.47
CCC1=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=CO1	REAL250004887376	0	29	-1.0	-55.29	270.52	-3.41	-58.70
CCOC1=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=CO1	REAL250004887377	0	30	-1.0	-53.86	281.84	-4.99	-58.85
O=C([N-]S(=O)(=O)N1CCC1)C1CCCCS1(=O)=O	REAL250004887378	0	33	-1.0	-66.17	293.80	-3.10	-69.27
C[C@H](OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887379	0	37	-1.0	-55.08	326.87	2.36	-52.72
O=C([N-]S(=O)(=O)N1CCC1)C1=CC(=O)NC(C2CC2)=C1	REAL250004887380	0	34	-1.0	-56.23	304.44	-0.18	-56.41
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CC(Cl)=N1	REAL250004887381	0	29	-1.0	-47.50	283.45	-0.07	-47.57
O=C(CC1C=CCCC1)[N-]S(=O)(=O)N1CCC1	REAL250004887382	0	34	-1.0	-52.51	284.27	1.44	-51.07
CC1CCCC1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887383	0	36	-1.0	-51.31	296.25	1.49	-49.82
CC(C(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CC=C1	REAL250004887384	0	33	-1.0	-52.13	289.11	1.78	-50.35
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004887385	0	32	-1.0	-50.66	294.47	-3.67	-54.33
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1Cl	REAL250004887386	0	28	-1.0	-46.87	285.98	1.47	-45.40
CCC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CN(C)C1=O	REAL250004887387	0	36	-1.0	-49.31	316.86	0.88	-48.43
O=C(CC1CC1(Cl)Cl)[N-]S(=O)(=O)N1CCC1	REAL250004887388	0	27	-1.0	-49.77	274.55	0.83	-48.94
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887389	0	32	-1.0	-59.39	288.75	0.04	-59.35
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=C(C=N1)CCCC2	REAL250004887390	0	36	-1.0	-58.76	308.38	1.25	-57.51
O=C([N-]S(=O)(=O)N1CCC1)C1CCC(F)C1	REAL250004887391	0	30	-1.0	-49.73	262.80	0.26	-49.47
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887392	0	31	-1.0	-51.19	284.24	1.59	-49.60
O=C([N-]S(=O)(=O)N1CCC1)C1CCCC(F)(F)C1	REAL250004887393	0	33	-1.0	-49.67	285.46	0.94	-48.73
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1C#N	REAL250004887394	0	31	-1.0	-52.82	289.76	1.56	-51.26
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)N3CCC3)C=CN=C21	REAL250004887395	0	31	-1.0	-63.12	287.78	-1.53	-64.65
CCOCC1(C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004887396	0	34	-1.0	-55.61	294.18	0.44	-55.17
CC1CC(C)C(C(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004887397	0	34	-1.0	-55.50	284.39	0.38	-55.12
O=C(COC1=CSC=C1)[N-]S(=O)(=O)N1CCC1	REAL250004887398	0	28	-1.0	-52.17	271.92	0.15	-52.02
CCC1CCCCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887399	0	39	-1.0	-51.88	308.68	2.02	-49.86
O=C([N-]S(=O)(=O)N1CCC1)C1CC1C1=CC=CC(F)=C1	REAL250004887400	0	34	-1.0	-51.04	306.50	2.69	-48.35
O=C([N-]S(=O)(=O)N1CCC1)C1(C(F)F)CCCCC1	REAL250004887401	0	36	-1.0	-49.20	298.11	1.33	-47.87
O=C([N-]S(=O)(=O)N1CCC1)C1CC[NH+](C2CC2)CC1	REAL250004887402	0	40	0.0	-58.67	322.54	2.06	-56.61
O=C([N-]S(=O)(=O)N1CCC1)[C@H]1C[C@@H]1C(F)F	REAL250004887403	0	27	-1.0	-53.43	257.16	0.01	-53.42
O=C(CC1=CC=C(Cl)S1)[N-]S(=O)(=O)N1CCC1	REAL250004887404	0	27	-1.0	-47.35	279.45	0.99	-46.36
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(C2CC2)=N1	REAL250004887405	0	35	-1.0	-49.36	308.87	0.95	-48.41
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887406	0	30	-1.0	-51.31	279.67	1.78	-49.53
O=C([N-]S(=O)(=O)N1CCC1)C1CCCOCC1	REAL250004887407	0	34	-1.0	-50.17	276.92	-1.05	-51.22
COC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887408	0	33	-1.0	-53.17	274.72	-0.45	-53.62
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887409	0	29	-1.0	-57.25	276.61	-1.06	-58.31
CN1C=C2C(=N1)CCCC2C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887410	0	37	-1.0	-53.53	312.12	0.89	-52.64
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C(C#N)O1	REAL250004887411	0	28	-1.0	-45.31	271.24	-0.10	-45.41
O=C(CC1CCC(F)(F)C1)[N-]S(=O)(=O)N1CCC1	REAL250004887412	0	33	-1.0	-51.99	288.47	1.10	-50.89
O=C(CCCC1CCOCC1)[N-]S(=O)(=O)N1CCC1	REAL250004887413	0	40	-1.0	-50.27	327.00	0.63	-49.64
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC(C2CCC2)=C1	REAL250004887414	0	37	-1.0	-56.23	315.52	3.25	-52.98
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CC=C1C	REAL250004887415	0	35	-1.0	-50.75	308.41	1.84	-48.91
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=NN1CC(F)F	REAL250004887416	0	30	-1.0	-50.74	280.47	0.22	-50.52
O=C([N-]S(=O)(=O)N1CCC1)C1CCC(F)(F)C1	REAL250004887417	0	30	-1.0	-47.33	269.06	0.34	-46.99
CC1=NC(CC(=O)[N-]S(=O)(=O)N2CCC2)=C(C)S1	REAL250004887418	0	32	-1.0	-55.01	298.43	-0.34	-55.35
CC1=CSC(CCC(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887419	0	32	-1.0	-50.85	300.16	-0.23	-51.08
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=CC=NC=C2N=C1	REAL250004887420	0	31	-1.0	-48.94	286.01	-0.71	-49.65
CC(C)C(C(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CN=C1	REAL250004887421	0	38	-1.0	-52.92	318.62	1.78	-51.14
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=CO1	REAL250004887422	0	30	-1.0	-54.43	272.03	0.15	-54.28
CC1C(C(=O)[N-]S(=O)(=O)N2CCC2)C1C1=CC=CC=C1	REAL250004887423	0	37	-1.0	-52.63	319.72	3.14	-49.49
CC(C)(CC(=O)[N-]S(=O)(=O)N1CCC1)C(F)(F)F	REAL250004887424	0	32	-1.0	-43.04	280.31	0.41	-42.63
O=C([N-]S(=O)(=O)N1CCC1)C1=NN(CC(F)F)C=C1	REAL250004887425	0	30	-1.0	-63.03	286.87	-0.51	-63.54
O=C(CC1CCCOC1)[N-]S(=O)(=O)N1CCC1	REAL250004887426	0	34	-1.0	-51.99	283.00	-0.82	-52.81
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)N1CCC1	REAL250004887427	0	31	-1.0	-51.83	282.55	-1.57	-53.40
CN1N=CC2=C1CC(C(=O)[N-]S(=O)(=O)N1CCC1)CC2	REAL250004887428	0	37	-1.0	-50.38	313.63	0.61	-49.77
O=C([N-]S(=O)(=O)N1CCC1)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004887429	0	34	-1.0	-51.01	306.52	2.69	-48.32
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=CN1C	REAL250004887430	0	31	-1.0	-60.51	275.00	0.67	-59.84
CC1=NC2=CC(C(=O)[N-]S(=O)(=O)N3CCC3)=CC=C2O1	REAL250004887431	0	32	-1.0	-56.25	293.38	-1.67	-57.92
CC1=NC2=C(C(=O)[N-]S(=O)(=O)N3CCC3)C=CC=C2O1	REAL250004887432	0	32	-1.0	-66.56	292.99	-1.44	-68.00
CC(C)(C(=O)[N-]S(=O)(=O)N1CCC1)C1CCOCC1	REAL250004887433	0	40	-1.0	-51.23	311.92	-0.11	-51.34
CC1COCCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887434	0	34	-1.0	-51.10	282.00	-1.02	-52.12
O=C([N-]S(=O)(=O)N1CCC1)C1CC2CCCC(C2)C1	REAL250004887435	0	40	-1.0	-52.98	306.21	2.10	-50.88
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=NS1	REAL250004887436	0	26	-1.0	-55.96	256.74	-1.17	-57.13
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=CO1	REAL250004887437	0	33	-1.0	-55.18	292.02	0.78	-54.40
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887438	0	32	-1.0	-52.34	287.71	0.28	-52.06
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887439	0	35	-1.0	-57.64	300.90	1.06	-56.58
O=C([N-]S(=O)(=O)N1CCC1)C1=COC(C2CC2)=N1	REAL250004887440	0	30	-1.0	-55.90	280.51	-2.60	-58.50
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004887441	0	29	-1.0	-48.96	277.94	-0.77	-49.73
O=C([N-]S(=O)(=O)N1CCC1)C1CC(=O)C2=CC=CC=C21	REAL250004887442	0	33	-1.0	-50.93	297.02	1.37	-49.56
O=C([N-]S(=O)(=O)N1CCC1)C1CCC(=O)C2=CC=CN21	REAL250004887443	0	34	-1.0	-46.79	296.76	1.08	-45.71
O=C(CCOCC(F)F)[N-]S(=O)(=O)N1CCC1	REAL250004887444	0	30	-1.0	-50.52	280.71	-1.36	-51.88
O=C([N-]S(=O)(=O)N1CCC1)C(F)CC1CCCCC1	REAL250004887445	0	39	-1.0	-49.14	320.47	2.26	-46.88
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887446	0	35	-1.0	-47.97	294.06	0.47	-47.50
COC1CCCC(CC(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004887447	0	40	-1.0	-49.38	324.47	0.55	-48.83
O=C([N-]S(=O)(=O)N1CCC1)C1CC2=CC=C(F)C=C21	REAL250004887448	0	31	-1.0	-51.17	283.65	1.87	-49.30
O=C(CC1OCCCO1)[N-]S(=O)(=O)N1CCC1	REAL250004887449	0	32	-1.0	-52.22	277.49	-1.30	-53.52
O=C(CC1OCCO1)[N-]S(=O)(=O)N1CCC1	REAL250004887450	0	29	-1.0	-52.80	259.30	-2.22	-55.02
CC(C)CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887451	0	39	-1.0	-55.38	323.13	3.26	-52.12
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CC=N1	REAL250004887452	0	29	-1.0	-51.11	266.57	-0.50	-51.61
CCOC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887453	0	36	-1.0	-59.69	318.27	0.17	-59.52
CC(C)(C(=O)[N-]S(=O)(=O)N1CCC1)C(F)F	REAL250004887454	0	29	-1.0	-47.23	262.22	-0.33	-47.56
CC(C)(C)N1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)N=N1	REAL250004887455	0	35	-1.0	-55.76	309.35	-1.20	-56.96
CC1CCC(OCC(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004887456	0	40	-1.0	-54.66	327.41	1.98	-52.68
CN1N=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1C#N	REAL250004887457	0	28	-1.0	-52.26	272.56	-1.53	-53.79
COC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCCC1	REAL250004887458	0	34	-1.0	-52.02	281.72	-0.90	-52.92
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887459	0	32	-1.0	-59.16	290.86	1.49	-57.67
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887460	0	33	-1.0	-64.45	294.59	-0.01	-64.46
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887461	0	36	-1.0	-53.95	297.91	0.28	-53.67
NC(=O)C1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004887462	0	34	-1.0	-54.06	306.72	-1.95	-56.01
CC(C)(C)OC(=O)CCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887463	0	38	-1.0	-48.42	322.54	1.10	-47.32
COC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887464	0	29	-1.0	-50.50	272.67	-4.60	-55.10
O=C([N-]S(=O)(=O)N1CCC1)C1=C(Cl)OC=C1	REAL250004887465	0	24	-1.0	-52.77	247.21	-0.85	-53.62
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(Cl)=C1	REAL250004887466	0	30	-1.0	-54.93	283.73	1.86	-53.07
COC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCC2)N=C1	REAL250004887467	0	33	-1.0	-56.62	295.21	-1.08	-57.70
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887468	0	39	0.0	-70.37	328.15	2.57	-67.80
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C2OC(=O)NC2=C1	REAL250004887469	0	30	-1.0	-48.52	281.56	-1.82	-50.34
CCOC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCCC1	REAL250004887470	0	37	-1.0	-52.93	305.60	0.05	-52.88
NC(=O)CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=CO1	REAL250004887471	0	31	-1.0	-60.86	288.30	-3.79	-64.65
CC[C@H](C)[C@H](NC(C)=O)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887472	0	39	-1.0	-48.10	323.07	-0.67	-48.77
O=C([N-]S(=O)(=O)N1CCC1)C1=C2CCCC2=CO1	REAL250004887473	0	31	-1.0	-57.89	277.62	0.49	-57.40
O=C([N-]S(=O)(=O)N1CCC1)C1=C2CCOCC2=CO1	REAL250004887474	0	32	-1.0	-56.71	284.17	-1.40	-58.11
CCC1OCCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887475	0	34	-1.0	-54.07	285.85	-1.07	-55.14
CC1=CN=C(COCC(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004887476	0	33	-1.0	-58.34	304.07	-2.79	-61.13
COCC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004887477	0	30	-1.0	-52.32	291.56	-2.51	-54.83
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887478	0	31	-1.0	-52.29	276.50	-1.36	-53.65
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)N=C(C(C)C)O1	REAL250004887479	0	35	-1.0	-56.05	309.33	-2.00	-58.05
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887480	0	41	-1.0	-49.67	331.89	2.30	-47.37
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887481	0	39	-1.0	-51.68	323.50	0.22	-51.46
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CS1	REAL250004887482	0	27	-1.0	-54.77	262.83	0.34	-54.43
CC(C)OC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887483	0	36	-1.0	-59.96	316.81	0.48	-59.48
CC1=COC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1C	REAL250004887484	0	30	-1.0	-55.39	270.31	-0.11	-55.50
O=C([N-]S(=O)(=O)N1CCC1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004887485	0	34	-1.0	-53.34	300.08	2.63	-50.71
O=C([N-]S(=O)(=O)N1CCC1)C(C1CCC1)C1CCC1	REAL250004887486	0	40	-1.0	-52.75	321.32	3.12	-49.63
O=C([N-]S(=O)(=O)N1CCC1)C1=C(Cl)C=CS1	REAL250004887487	0	24	-1.0	-52.93	254.70	0.11	-52.82
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C(C(C)C)O1	REAL250004887488	0	36	-1.0	-53.97	314.71	1.61	-52.36
O=C(CC1=COC2=CC=CC=C12)[N-]S(=O)(=O)N1CCC1	REAL250004887489	0	33	-1.0	-54.87	300.10	1.62	-53.25
CN1N=CC=C1COCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887490	0	34	-1.0	-56.07	307.49	-0.64	-56.71
COCC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCC1	REAL250004887491	0	34	-1.0	-55.29	288.70	-0.30	-55.59
CCCC1=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=CO1	REAL250004887492	0	32	-1.0	-54.96	292.02	-2.65	-57.61
O=C([N-]S(=O)(=O)N1CCC1)C1=COC(CC2CC2)=N1	REAL250004887493	0	33	-1.0	-55.06	302.14	-1.87	-56.93
O=C([N-]S(=O)(=O)N1CCC1)C1=CN2C=[NH+]C=C2C=C1	REAL250004887494	0	31	0.0	-60.84	280.23	2.57	-58.27
O=C([N-]S(=O)(=O)N1CCC1)C1=CN2C=NC=C2C=C1	REAL250004887494	1	30	-1.0	-49.94	276.81	2.07	-47.87
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887495	0	30	-1.0	-56.47	276.09	-0.02	-56.49
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=NC2=CC=NC=C21	REAL250004887496	0	31	-1.0	-52.18	280.97	-0.77	-52.95
COCC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)SC=N1	REAL250004887497	0	30	-1.0	-53.89	286.62	-2.61	-56.50
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C2C=CCCC2=C1	REAL250004887498	0	35	-1.0	-56.43	304.91	3.06	-53.37
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N2CCC2)OC=C1	REAL250004887499	0	33	-1.0	-56.59	291.02	0.58	-56.01
CSCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887500	0	33	-1.0	-48.91	292.38	0.52	-48.39
COCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887501	0	34	-1.0	-57.98	306.00	-2.01	-59.99
CN1N=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1Cl	REAL250004887502	0	27	-1.0	-54.72	269.66	-1.32	-56.04
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=CC=NC=C2S1	REAL250004887503	0	29	-1.0	-50.95	282.76	0.23	-50.72
CC1(C=CC(=O)[N-]S(=O)(=O)N2CCC2)CCOCC1	REAL250004887504	0	38	-1.0	-53.16	309.81	-0.07	-53.23
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=NC=C1C(N)=O	REAL250004887505	0	33	-1.0	-55.97	296.61	-3.78	-59.75
CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CC=CCC1	REAL250004887506	0	34	-1.0	-51.44	282.56	1.07	-50.37
CC1CC2=CC=CC(C(=O)[N-]S(=O)(=O)N3CCC3)=C2O1	REAL250004887507	0	35	-1.0	-64.38	305.66	2.21	-62.17
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(C(C)C)=N1	REAL250004887508	0	38	-1.0	-52.44	321.12	1.65	-50.79
O=C([N-]S(=O)(=O)N1CCC1)C1=CN(CC2CC2)N=N1	REAL250004887509	0	33	-1.0	-55.26	302.10	-0.72	-55.98
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=CC=CN=C2S1	REAL250004887510	0	29	-1.0	-55.23	282.77	0.12	-55.11
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=CC=NC=C2C=C1	REAL250004887511	0	32	-1.0	-54.14	290.80	1.17	-52.97
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C2=C1CCC2	REAL250004887512	0	37	-1.0	-58.21	312.67	3.17	-55.04
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=CS1	REAL250004887513	0	27	-1.0	-53.23	257.91	0.29	-52.94
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=NN1C(C)C	REAL250004887514	0	36	-1.0	-62.86	315.17	0.35	-62.51
CN1N=CC(CCC(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887515	0	32	-1.0	-51.67	290.44	-1.77	-53.44
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887516	0	32	-1.0	-44.40	282.65	1.17	-43.23
O=C(CC1CCC2CC21)[N-]S(=O)(=O)N1CCC1	REAL250004887517	0	34	-1.0	-50.62	283.61	1.59	-49.03
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887518	0	33	-1.0	-54.76	299.01	1.97	-52.79
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887519	0	35	-1.0	-50.22	309.87	0.93	-49.29
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)N1CCC1	REAL250004887520	0	31	-1.0	-48.26	283.21	0.08	-48.18
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)OC(C(C)C)=N1	REAL250004887521	0	35	-1.0	-52.42	309.20	-2.01	-54.43
CC(C)CC(CC(C)C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887522	0	44	-1.0	-53.22	336.74	2.32	-50.90
O=C(CCCC(=O)C1CC1)[N-]S(=O)(=O)N1CCC1	REAL250004887523	0	35	-1.0	-58.41	309.48	1.34	-57.07
CC(C)(C(=O)[N-]S(=O)(=O)N1CCC1)C1CCC1	REAL250004887524	0	36	-1.0	-52.95	291.28	1.19	-51.76
O=C([N-]S(=O)(=O)N1CCC1)C1CC12CCSCC2	REAL250004887525	0	35	-1.0	-52.06	303.34	1.79	-50.27
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N2CCC2)SC=N1	REAL250004887526	0	32	-1.0	-52.09	294.26	-0.31	-52.40
CC1=NC2=CC=NN2C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887527	0	32	-1.0	-48.29	288.20	0.87	-47.42
O=C(CSC(F)F)[N-]S(=O)(=O)N1CCC1	REAL250004887528	0	24	-1.0	-48.75	248.38	-0.88	-49.63
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)N2CCC2)N=N1	REAL250004887529	0	31	-1.0	-53.67	293.11	-2.23	-55.90
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887530	0	36	-1.0	-52.47	304.51	1.91	-50.56
O=C(CCC1CCC(=O)N1)[N-]S(=O)(=O)N1CCC1	REAL250004887531	0	34	-1.0	-54.45	295.89	-2.25	-56.70
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCC2)CC1C	REAL250004887532	0	39	-1.0	-52.96	305.86	1.74	-51.22
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887533	0	32	-1.0	-48.81	281.15	-1.09	-49.90
COC1COCCC1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887534	0	38	-1.0	-50.45	314.72	-1.77	-52.22
CCCC1CCCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887535	0	39	-1.0	-53.16	318.26	2.24	-50.92
CN1N=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1Cl	REAL250004887536	0	27	-1.0	-51.20	267.95	-1.28	-52.48
CC(C)(CCC(=O)[N-]S(=O)(=O)N1CCC1)[N+](=O)[O-]	REAL250004887537	0	34	-1.0	-52.31	295.21	0.29	-52.02
CC(C)(C)C(=O)CCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887538	0	40	-1.0	-58.07	335.74	1.57	-56.50
N#CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CS1	REAL250004887539	0	25	-1.0	-50.00	261.60	0.07	-49.93
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC2=C1CCCC2	REAL250004887540	0	37	-1.0	-57.16	306.72	3.16	-54.00
COC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887541	0	37	-1.0	-52.49	326.09	2.21	-50.28
O=C([N-]S(=O)(=O)N1CCC1)C1=COC2=C1C(=O)CCC2	REAL250004887542	0	33	-1.0	-71.28	294.46	1.76	-69.52
CCC1CCCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887543	0	36	-1.0	-52.75	296.76	1.45	-51.30
O=C(C=CC1CCOC1)[N-]S(=O)(=O)N1CCC1	REAL250004887544	0	32	-1.0	-53.14	281.83	-1.03	-54.17
O=C([N-]S(=O)(=O)N1CCC1)C1=NN2CCCC2=C1	REAL250004887545	0	31	-1.0	-64.05	277.49	-0.83	-64.88
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887546	0	36	-1.0	-52.29	290.86	1.50	-50.79
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C(C#N)N1	REAL250004887547	0	29	-1.0	-50.61	275.30	-0.69	-51.30
O=C([N-]S(=O)(=O)N1CCC1)C1=C2CCCN2N=C1	REAL250004887548	0	31	-1.0	-57.48	277.93	-0.85	-58.33
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887549	0	32	-1.0	-57.47	275.63	0.09	-57.38
CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)N1CCC1)C(C)(C)C	REAL250004887550	0	39	-1.0	-48.16	316.77	-0.71	-48.87
O=C(CSC1CC1)[N-]S(=O)(=O)N1CCC1	REAL250004887551	0	28	-1.0	-50.97	267.28	0.43	-50.54
O=C([N-]S(=O)(=O)N1CCC1)C1(C(F)(F)F)CCC1	REAL250004887552	0	30	-1.0	-48.43	273.39	0.67	-47.76
CN1C=CC(CCC(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887553	0	33	-1.0	-55.46	296.40	-0.24	-55.70
CC1=C(CC(=O)[N-]S(=O)(=O)N2CCC2)C=NN1C	REAL250004887554	0	33	-1.0	-54.29	294.36	-0.47	-54.76
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887555	0	30	-1.0	-50.34	282.52	-0.16	-50.50
CC1=CC(C=CC(=O)[N-]S(=O)(=O)N2CCC2)=CC=C1F	REAL250004887556	0	34	-1.0	-50.73	308.80	2.47	-48.26
COC1CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004887557	0	37	-1.0	-53.25	306.80	-0.17	-53.42
CCN1N=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887558	0	29	-1.0	-53.07	270.36	-2.47	-55.54
CNC(=O)NCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887559	0	32	-1.0	-57.40	287.83	-4.75	-62.15
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(C2CC2)=NO1	REAL250004887560	0	33	-1.0	-51.55	302.43	1.01	-50.54
O=C([N-]S(=O)(=O)N1CCC1)C1=NC2=NC=CN=C2C=C1	REAL250004887561	0	30	-1.0	-61.00	281.75	-1.92	-62.92
CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887562	0	35	-1.0	-64.28	308.42	0.78	-63.50
CC(C(=O)[N-]S(=O)(=O)N1CCC1)C(C)(F)F	REAL250004887563	0	29	-1.0	-55.74	260.27	-0.28	-56.02
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887564	0	29	-1.0	-46.17	265.57	-1.73	-47.90
CC1=NC(C2CC2)=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887565	0	36	-1.0	-51.58	310.80	1.56	-50.02
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)N3CCC3)=CC=C21	REAL250004887566	0	33	-1.0	-63.36	298.11	2.00	-61.36
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887567	0	32	-1.0	-53.78	288.95	-1.88	-55.66
O=C(CCN1C=NC=CC1=O)[N-]S(=O)(=O)N1CCC1	REAL250004887568	0	32	-1.0	-54.98	292.37	0.06	-54.92
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CS1	REAL250004887569	0	29	-1.0	-59.73	282.93	0.09	-59.64
O=C([N-]S(=O)(=O)N1CCC1)C1CC2CCC1CC2	REAL250004887570	0	37	-1.0	-52.78	290.49	1.67	-51.11
CC1=CC2=C(C(=O)[N-]S(=O)(=O)N3CCC3)C=NN2C=C1	REAL250004887571	0	33	-1.0	-62.22	298.13	1.00	-61.22
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=CN1C(C)C	REAL250004887572	0	37	-1.0	-59.89	315.08	2.06	-57.83
CC1=CSC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887573	0	27	-1.0	-53.52	262.62	0.27	-53.25
O=C(CC1=CNC2=CN=CC=C12)[N-]S(=O)(=O)N1CCC1	REAL250004887574	0	33	-1.0	-55.24	298.81	-0.44	-55.68
CCCC(OC)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887575	0	33	-1.0	-51.89	287.75	-0.01	-51.90
O=C([N-]S(=O)(=O)N1CCC1)C1=NC=CC=C1Cl	REAL250004887576	0	26	-1.0	-57.64	258.19	-0.71	-58.35
O=C([N-]S(=O)(=O)N1CCC1)C1=C(C2CC2)OC=N1	REAL250004887577	0	30	-1.0	-57.97	276.83	-2.53	-60.50
O=C([N-]S(=O)(=O)N1CCC1)C1=C(F)C=CS1	REAL250004887578	0	24	-1.0	-57.35	246.08	-0.35	-57.70
COCC(C)C(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887579	0	36	-1.0	-50.94	299.62	-0.78	-51.72
O=C([N-]S(=O)(=O)N1CCC1)C1=C2OCCCN2N=C1	REAL250004887580	0	32	-1.0	-61.49	285.84	-2.18	-63.67
COC(C)(C(=O)[N-]S(=O)(=O)N1CCC1)C1CC1	REAL250004887581	0	34	-1.0	-54.92	281.95	0.52	-54.40
COC1CCCCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887582	0	37	-1.0	-54.05	305.38	0.87	-53.18
CC1=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=C(C)O1	REAL250004887583	0	29	-1.0	-56.05	267.04	-3.36	-59.41
O=C([N-]S(=O)(=O)N1CCC1)C1=CC(F)=CC=C1Cl	REAL250004887584	0	27	-1.0	-50.75	268.74	1.26	-49.49
CN1C=NN(CCC(=O)[N-]S(=O)(=O)N2CCC2)C1=O	REAL250004887585	0	33	-1.0	-60.44	301.81	0.23	-60.21
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)N1CCC1	REAL250004887586	0	31	-1.0	-55.15	283.55	-0.74	-55.89
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=CN=CC=C2O1	REAL250004887587	0	29	-1.0	-51.83	274.09	-0.79	-52.62
O=C(CCC1=CN=CS1)[N-]S(=O)(=O)N1CCC1	REAL250004887588	0	29	-1.0	-49.02	278.33	-0.70	-49.72
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CC(CC(=O)[N-]S(=O)(=O)N1CCC1)C1=CN(C)N=C1	REAL250004887656	0	36	-1.0	-51.72	312.52	0.37	-51.35
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CC1=CC=CC2=C1OC(C(=O)[N-]S(=O)(=O)N1CCC1)C2	REAL250004887659	0	35	-1.0	-55.81	307.55	2.19	-53.62
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CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887661	0	41	-1.0	-50.45	326.99	2.87	-47.58
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887662	0	38	-1.0	-50.37	305.50	2.12	-48.25
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CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)N(C)N=C1	REAL250004887665	0	30	-1.0	-49.99	267.11	-0.49	-50.48
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CCC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887669	0	32	-1.0	-58.94	287.90	0.19	-58.75
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)N=C1C	REAL250004887670	0	32	-1.0	-59.46	284.29	-0.07	-59.53
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COC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004887680	0	36	-1.0	-57.41	309.78	0.82	-56.59
CCCN1CC(C(=O)[N-]S(=O)(=O)N2CCC2)CC1=O	REAL250004887681	0	37	-1.0	-47.47	318.07	-0.08	-47.55
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COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004887683	0	32	-1.0	-47.58	300.51	-0.50	-48.08
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CCCC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=CN1	REAL250004887686	0	34	-1.0	-60.15	297.26	0.53	-59.62
COC(CC(C)C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887687	0	36	-1.0	-52.15	305.02	0.50	-51.65
COCCN1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)N=N1	REAL250004887688	0	33	-1.0	-53.53	304.41	-3.22	-56.75
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CC(C(=O)[N-]S(=O)(=O)N1CCC1)C(=O)OC(C)(C)C	REAL250004887690	0	38	-1.0	-55.94	319.43	1.88	-54.06
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CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)N=C1	REAL250004887692	0	38	-1.0	-56.74	322.14	1.06	-55.68
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887693	0	30	-1.0	-51.50	270.98	1.38	-50.12
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C2NC=NC2=C1	REAL250004887694	0	30	-1.0	-62.59	275.43	0.31	-62.28
CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CC1(F)F	REAL250004887695	0	27	-1.0	-50.81	253.29	-0.08	-50.89
O=C([N-]S(=O)(=O)N1CCC1)C1(OC2=CC=CC=C2)CC1	REAL250004887696	0	35	-1.0	-53.48	308.55	1.48	-52.00
COC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887697	0	32	-1.0	-59.95	300.80	-0.56	-60.51
CC1=C(Cl)C(C(=O)[N-]S(=O)(=O)N2CCC2)=NN1C	REAL250004887698	0	30	-1.0	-61.22	288.59	-0.66	-61.88
CN1CC(C(=O)[N-]S(=O)(=O)N2CCC2)CCC1=O	REAL250004887699	0	34	-1.0	-47.41	290.61	-1.19	-48.60
CCN1CC(C(=O)[N-]S(=O)(=O)N2CCC2)CCC1=O	REAL250004887700	0	37	-1.0	-47.36	312.11	-0.21	-47.57
CC(CC(=O)[N-]S(=O)(=O)N1CCC1)N1C=CC=N1	REAL250004887701	0	33	-1.0	-49.82	289.13	-0.28	-50.10
CC1=C2OC=C(C(=O)[N-]S(=O)(=O)N3CCC3)C2=CC=C1	REAL250004887702	0	33	-1.0	-58.05	299.33	1.58	-56.47
CC1CCCCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887703	0	36	-1.0	-51.20	290.51	1.38	-49.82
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)N=N1	REAL250004887704	0	33	-1.0	-54.45	305.04	-0.97	-55.42
O=C([N-]S(=O)(=O)N1CCC1)C1=NC2=CN=CC=C2C=C1	REAL250004887705	0	31	-1.0	-56.16	286.78	-0.83	-56.99
O=C([N-]S(=O)(=O)N1CCC1)C1CCCC(F)C1	REAL250004887706	0	33	-1.0	-51.53	280.70	0.91	-50.62
CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CC1(F)Cl	REAL250004887707	0	27	-1.0	-50.18	262.72	0.25	-49.93
C=CCC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCOCC1	REAL250004887708	0	38	-1.0	-49.65	306.20	0.58	-49.07
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887709	0	30	-1.0	-51.27	279.95	-2.33	-53.60
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004887710	0	37	-1.0	-51.89	303.84	1.88	-50.01
O=C([N-]S(=O)(=O)N1CCC1)C1CC2(CCC2)C1	REAL250004887711	0	34	-1.0	-51.80	287.74	1.42	-50.38
COC1=CC=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887712	0	30	-1.0	-58.63	275.38	-1.90	-60.53
CCN1C=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887713	0	30	-1.0	-61.85	274.97	-0.82	-62.67
O=C(C=CC1CCCC1)[N-]S(=O)(=O)N1CCC1	REAL250004887714	0	34	-1.0	-52.36	291.50	1.56	-50.80
O=C([N-]S(=O)(=O)N1CCC1)C1=CN2CCCCC2=C1	REAL250004887715	0	35	-1.0	-62.17	300.76	1.83	-60.34
COCC1(CC(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004887716	0	34	-1.0	-52.73	294.96	-0.49	-53.22
CN1N=C(C2CC2)N=C1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887717	0	36	-1.0	-54.97	321.62	0.73	-54.24
O=C([N-]S(=O)(=O)N1CCC1)C1CCC2=NC=NC=C2C1	REAL250004887718	0	35	-1.0	-48.71	302.11	0.91	-47.80
CC1(CC(=O)[N-]S(=O)(=O)N2CCC2)CC1(F)Cl	REAL250004887719	0	30	-1.0	-44.34	282.69	0.82	-43.52
O=C(CC1=C2C=CC=CN2N=C1)[N-]S(=O)(=O)N1CCC1	REAL250004887720	0	33	-1.0	-57.86	299.93	1.06	-56.80
CC1CCN2N=CC(C(=O)[N-]S(=O)(=O)N3CCC3)=C2C1	REAL250004887721	0	37	-1.0	-55.91	314.03	0.60	-55.31
O=C([N-]S(=O)(=O)N1CCC1)C1=COC2=CC=C(F)C=C12	REAL250004887722	0	30	-1.0	-57.58	284.32	0.98	-56.60
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887723	0	36	-1.0	-50.12	300.90	1.46	-48.66
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887724	0	34	-1.0	-51.42	304.58	0.05	-51.37
O=C([N-]S(=O)(=O)N1CCC1)C1CCCCC1C1CC1	REAL250004887725	0	40	-1.0	-52.70	314.34	2.66	-50.04
O=C([N-]S(=O)(=O)N1CCC1)C1=NN2CCOCC2=C1	REAL250004887726	0	32	-1.0	-60.68	286.37	-2.44	-63.12
CC(C)=CCCC(C)CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887727	0	42	-1.0	-49.51	342.15	3.07	-46.44
CN1C=CC(CC(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887728	0	30	-1.0	-59.95	274.20	-0.96	-60.91
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC2=CC=NC=C21	REAL250004887729	0	32	-1.0	-59.19	286.32	1.13	-58.06
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)N=N1	REAL250004887730	0	30	-1.0	-55.18	283.53	-1.73	-56.91
O=C([N-]S(=O)(=O)N1CCC1)C1=CN(C2CCC2)N=N1	REAL250004887731	0	33	-1.0	-55.06	294.65	-1.16	-56.22
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887732	0	39	-1.0	-52.52	322.17	2.35	-50.17
CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCC2=CC=CC=C21	REAL250004887733	0	37	-1.0	-53.29	313.85	2.80	-50.49
COC(=O)C12CC(C(=O)[N-]S(=O)(=O)N3CCC3)(C1)C2	REAL250004887734	0	34	-1.0	-50.90	305.55	0.82	-50.08
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887735	0	36	-1.0	-54.82	312.51	0.33	-54.49
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C(C(F)F)N=C1	REAL250004887736	0	29	-1.0	-47.58	279.34	-0.25	-47.83
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887737	0	39	-1.0	-56.65	325.96	3.00	-53.65
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC(C2CC2)=C1	REAL250004887738	0	34	-1.0	-56.24	299.00	2.77	-53.47
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C2OCCOC2=N1	REAL250004887739	0	32	-1.0	-58.79	290.13	-3.35	-62.14
CC1=NN(CC(=O)[N-]S(=O)(=O)N2CCC2)C(=O)N1C	REAL250004887740	0	33	-1.0	-64.64	301.79	-0.42	-65.06
O=C(CC1OCC2=CC=CC=C21)[N-]S(=O)(=O)N1CCC1	REAL250004887741	0	35	-1.0	-56.54	306.33	1.26	-55.28
COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004887742	0	28	-1.0	-51.98	265.21	-0.96	-52.94
O=C(CCC1CCCCCC1)[N-]S(=O)(=O)N1CCC1	REAL250004887743	0	42	-1.0	-49.99	326.27	2.64	-47.35
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004887744	0	33	-1.0	-57.22	294.62	-1.50	-58.72
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887745	0	33	-1.0	-51.81	291.67	0.65	-51.16
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887746	0	33	-1.0	-55.79	293.58	1.75	-54.04
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887747	0	33	-1.0	-53.11	291.90	0.69	-52.42
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887748	0	31	-1.0	-54.24	279.10	0.90	-53.34
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004887749	0	36	-1.0	-51.48	295.19	1.43	-50.05
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=CN=CC=C2C=C1	REAL250004887750	0	32	-1.0	-53.57	290.77	1.17	-52.40
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=CN1	REAL250004887751	0	34	-1.0	-60.45	295.87	0.34	-60.11
O=C(C=CC1CCCCCC1)[N-]S(=O)(=O)N1CCC1	REAL250004887752	0	40	-1.0	-52.14	321.05	2.59	-49.55
O=C([N-]S(=O)(=O)N1CCC1)C1CCC2=CC=CC=C2C1	REAL250004887753	0	37	-1.0	-51.83	312.31	2.92	-48.91
O=C([N-]S(=O)(=O)N1CCC1)[C@@H]1C[C@H]1C1CCC1	REAL250004887754	0	34	-1.0	-53.13	292.48	1.92	-51.21
O=C([N-]S(=O)(=O)N1CCC1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004887755	0	35	-1.0	-52.40	285.46	1.57	-50.83
CC(CC(=O)[N-]S(=O)(=O)N1CCC1)N1C=CN=C1	REAL250004887756	0	33	-1.0	-46.07	289.73	1.21	-44.86
CCN1C=CC(CC(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887757	0	33	-1.0	-60.25	295.74	-0.11	-60.36
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887758	0	30	-1.0	-60.98	280.51	-0.25	-61.23
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887759	0	30	-1.0	-55.41	289.13	-0.06	-55.47
O=C([N-]S(=O)(=O)N1CCC1)C1CC1C1CCCC1	REAL250004887760	0	37	-1.0	-53.19	304.88	2.30	-50.89
COC(CC(=O)[N-]S(=O)(=O)N1CCC1)C(F)(F)F	REAL250004887761	0	30	-1.0	-46.20	280.16	-0.80	-47.00
CSCC1(CC(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004887762	0	34	-1.0	-51.32	304.28	1.41	-49.91
CC(C)(C)N1N=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887763	0	34	-1.0	-55.69	305.21	-1.69	-57.38
COC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CC=C1C#N	REAL250004887764	0	32	-1.0	-48.76	299.43	0.38	-48.38
CC1=CC2=C(C(=O)[N-]S(=O)(=O)N3CCC3)N=CN2C=C1	REAL250004887765	0	33	-1.0	-70.78	297.77	2.45	-68.33
N#CC1(CC(=O)[N-]S(=O)(=O)N2CCC2)CCCCC1	REAL250004887766	0	37	-1.0	-56.08	304.87	1.24	-54.84
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887767	0	34	-1.0	-51.88	297.04	0.94	-50.94
CC(=CC(=O)[N-]S(=O)(=O)N1CCC1)C(C)(C)C	REAL250004887768	0	36	-1.0	-52.61	295.75	1.23	-51.38
CN1C=C(C=CC(=O)[N-]S(=O)(=O)N2CCC2)N=N1	REAL250004887769	0	30	-1.0	-59.24	282.83	-1.66	-60.90
O=C(CN1C=C(C2CC2)C=N1)[N-]S(=O)(=O)N1CCC1	REAL250004887770	0	34	-1.0	-55.76	303.72	0.84	-54.92
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC2=C1COCC2	REAL250004887771	0	35	-1.0	-56.53	297.91	0.80	-55.73
O=C([N-]S(=O)(=O)N1CCC1)C1CC2(CC2(F)F)C1	REAL250004887772	0	31	-1.0	-46.99	284.41	1.11	-45.88
CC(=CC(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CO1	REAL250004887773	0	31	-1.0	-52.44	281.68	0.65	-51.79
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=NN1C(F)F	REAL250004887774	0	27	-1.0	-53.19	259.95	-0.77	-53.96
O=C([N-]S(=O)(=O)N1CCC1)C1=C(C2=NOC=C2)OC=N1	REAL250004887775	0	29	-1.0	-67.79	277.46	-3.31	-71.10
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887776	0	36	-1.0	-55.13	302.09	2.55	-52.58
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004887777	0	36	-1.0	-50.36	311.06	0.30	-50.06
O=C([N-]S(=O)(=O)N1CCC1)C1CCCC2CC21	REAL250004887778	0	34	-1.0	-51.96	281.42	1.39	-50.57
O=C(CCCC1=CC=CN=C1)[N-]S(=O)(=O)N1CCC1	REAL250004887779	0	35	-1.0	-52.64	309.91	1.07	-51.57
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C(CF)C=C1	REAL250004887780	0	30	-1.0	-54.97	277.78	1.50	-53.47
COC(C(=O)[N-]S(=O)(=O)N1CCC1)C1CCOC1	REAL250004887781	0	35	-1.0	-52.87	292.60	-1.39	-54.26
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C2COCCC2=C1	REAL250004887782	0	35	-1.0	-56.11	303.53	0.77	-55.34
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)N1CCC1	REAL250004887783	0	30	-1.0	-51.07	277.32	0.76	-50.31
COCCCOCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887784	0	37	-1.0	-48.67	322.86	-1.81	-50.48
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887785	0	33	-1.0	-52.91	299.89	-1.41	-54.32
CC1=C(CC(=O)[N-]S(=O)(=O)N2CCC2)OC=C1	REAL250004887786	0	30	-1.0	-52.94	273.48	0.04	-52.90
O=C([N-]S(=O)(=O)N1CCC1)C1=CN=C2CCCN12	REAL250004887787	0	31	-1.0	-58.23	277.60	0.05	-58.18
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887788	0	35	-1.0	-49.56	298.89	1.07	-48.49
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(N)=N1	REAL250004887789	0	30	-1.0	-47.13	271.54	-2.23	-49.36
O=C([N-]S(=O)(=O)N1CCC1)C1=C2CCCCN2C=C1	REAL250004887790	0	35	-1.0	-62.49	297.90	1.81	-60.68
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C(C2CC2)C=C1	REAL250004887791	0	34	-1.0	-54.66	298.99	2.78	-51.88
COC(C(=O)[N-]S(=O)(=O)N1CCC1)C1CCCC1	REAL250004887792	0	37	-1.0	-52.84	308.13	1.41	-51.43
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887793	0	37	-1.0	-53.46	317.92	3.15	-50.31
O=C([N-]S(=O)(=O)N1CCC1)C1CC2=CC=CC=C2CO1	REAL250004887794	0	35	-1.0	-54.99	304.57	1.79	-53.20
COC(C(=O)[N-]S(=O)(=O)N1CCC1)C1CCCCC1	REAL250004887795	0	40	-1.0	-53.97	325.85	1.69	-52.28
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887796	0	33	-1.0	-50.07	292.34	0.76	-49.31
CC1CC2=CC(C(=O)[N-]S(=O)(=O)N3CCC3)=CC=C2O1	REAL250004887797	0	35	-1.0	-54.16	306.68	1.26	-52.90
O=C([N-]S(=O)(=O)N1CCC1)C1CC2(C1)CCCCC2	REAL250004887798	0	40	-1.0	-52.18	318.57	2.48	-49.70
COCC1=CSC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887799	0	31	-1.0	-54.95	296.28	-0.68	-55.63
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887800	0	34	-1.0	-55.71	282.65	0.53	-55.18
CC(CC(=O)[N-]S(=O)(=O)N1CCC1)C1CCCO1	REAL250004887801	0	37	-1.0	-52.45	303.23	-0.16	-52.61
O=C([N-]S(=O)(=O)N1CCC1)C1=NOC2=C1COCC2	REAL250004887802	0	31	-1.0	-56.03	279.75	-1.85	-57.88
O=C([N-]S(=O)(=O)N1CCC1)C1=CN(C2CC2)N=N1	REAL250004887803	0	30	-1.0	-55.61	278.99	-1.62	-57.23
O=C([N-]S(=O)(=O)N1CCC1)C1CCC2C(C1)C2(F)F	REAL250004887804	0	34	-1.0	-52.90	290.90	1.54	-51.36
O=C(COCC(F)F)[N-]S(=O)(=O)N1CCC1	REAL250004887805	0	27	-1.0	-57.81	259.76	-1.07	-58.88
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004887806	0	37	-1.0	-52.20	303.22	1.68	-50.52
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887807	0	37	-1.0	-51.06	313.54	0.13	-50.93
O=C([N-]S(=O)(=O)N1CCC1)C1=NC=CC=C1F	REAL250004887808	0	26	-1.0	-61.79	250.20	-1.14	-62.93
COCC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCCCC1	REAL250004887809	0	40	-1.0	-55.03	318.19	0.75	-54.28
O=C([N-]S(=O)(=O)N1CCC1)C1=CN=C2CCCCCN12	REAL250004887810	0	37	-1.0	-55.39	304.81	1.41	-53.98
CC1=CC=CC=C1CC(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887811	0	39	-1.0	-51.29	325.99	3.00	-48.29
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)OC(C(F)F)=C1	REAL250004887812	0	30	-1.0	-53.46	284.72	0.34	-53.12
COCC(OC)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887813	0	31	-1.0	-51.01	275.61	-2.18	-53.19
N#CC1(CC(=O)[N-]S(=O)(=O)N2CCC2)CCOCC1	REAL250004887814	0	35	-1.0	-53.53	296.43	-1.08	-54.61
CC(CC(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CO1	REAL250004887815	0	33	-1.0	-49.48	291.00	0.76	-48.72
O=C([N-]S(=O)(=O)N1CCC1)C1C2CCCCCCC21	REAL250004887816	0	40	-1.0	-52.89	307.66	2.59	-50.30
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=NN=NN2C=C1	REAL250004887817	0	28	-1.0	-46.92	266.57	-1.22	-48.14
O=C([N-]S(=O)(=O)N1CCC1)C1CCC(C2CC2)CC1	REAL250004887818	0	40	-1.0	-52.96	318.49	2.73	-50.23
CCCC(OCC)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887819	0	36	-1.0	-52.49	309.45	0.97	-51.52
O=C([N-]S(=O)(=O)N1CCC1)C1C2CC3=CC=CC=C3C21	REAL250004887820	0	35	-1.0	-53.51	298.74	3.04	-50.47
CCOC(C(=O)[N-]S(=O)(=O)N1CCC1)C1CC1	REAL250004887821	0	34	-1.0	-53.05	296.29	1.07	-51.98
CSC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004887822	0	31	-1.0	-53.45	293.44	0.42	-53.03
O=C(C=CC1=CC=CS1)[N-]S(=O)(=O)N1CCC1	REAL250004887823	0	28	-1.0	-53.22	272.37	0.85	-52.37
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887824	0	36	-1.0	-56.26	309.98	2.58	-53.68
O=C([N-]S(=O)(=O)N1CCC1)C1=CN(C2CC2)N=C1	REAL250004887825	0	31	-1.0	-54.09	283.84	-0.12	-54.21
CC(CC(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=NC=C1	REAL250004887826	0	35	-1.0	-49.05	302.33	0.76	-48.29
O=C([N-]S(=O)(=O)N1CCC1)C1=C2C=CSC2=CN=C1	REAL250004887827	0	29	-1.0	-53.71	277.68	0.21	-53.50
O=C(CC1=CSC=N1)[N-]S(=O)(=O)N1CCC1	REAL250004887828	0	26	-1.0	-55.23	255.67	-1.56	-56.79
CC1=CC=CC=C1COCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887829	0	37	-1.0	-55.55	322.82	2.36	-53.19
CC1=CC=CC(COCC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887830	0	37	-1.0	-54.39	328.06	2.34	-52.05
O=C([N-]S(=O)(=O)N1CCC1)C1=C2SC=CC2=CC=N1	REAL250004887831	0	29	-1.0	-60.87	280.21	0.13	-60.74
O=C(CN1C=CC(C(F)F)=N1)[N-]S(=O)(=O)N1CCC1	REAL250004887832	0	30	-1.0	-53.98	287.46	-0.47	-54.45
CC1=CN2C=CN=C2C(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887833	0	33	-1.0	-65.11	297.44	2.12	-62.99
O=C([N-]S(=O)(=O)N1CCC1)C1CCCC2(CC2)C1	REAL250004887834	0	37	-1.0	-52.26	305.74	2.12	-50.14
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887835	0	33	-1.0	-50.32	292.04	0.43	-49.89
CC1=CC=C(COCC(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004887836	0	37	-1.0	-54.25	328.06	2.35	-51.90
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887837	0	30	-1.0	-50.55	273.04	0.80	-49.75
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887837	1	31	0.0	-46.91	276.46	1.31	-45.60
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1C	REAL250004887838	0	34	-1.0	-55.57	293.82	0.74	-54.83
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887839	0	27	-1.0	-48.17	263.76	-0.66	-48.83
CC1=CC(C)=CC(CC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887840	0	36	-1.0	-52.56	314.99	2.58	-49.98
CCN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887841	0	30	-1.0	-48.72	285.57	0.20	-48.52
NC(=O)C1=CC=C(C=CC(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004887842	0	32	-1.0	-51.28	304.67	-3.12	-54.40
CCCCC(C(=O)[N-]S(=O)(=O)N1CCC1)C(C)C	REAL250004887843	0	41	-1.0	-50.93	324.99	2.73	-48.20
COC(C(=O)[N-]S(=O)(=O)N1CCC1)C1CCC1	REAL250004887844	0	34	-1.0	-52.84	291.21	0.59	-52.25
O=C([N-]S(=O)(=O)N1CCC1)C1CCC2(CC2)CC1	REAL250004887845	0	37	-1.0	-51.48	305.71	2.14	-49.34
O=C([N-]S(=O)(=O)N1CCC1)C1CCC2=CC(F)=CC=C21	REAL250004887846	0	34	-1.0	-49.30	300.91	2.39	-46.91
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887847	0	27	-1.0	-60.14	268.77	-1.15	-61.29
COC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004887848	0	35	-1.0	-53.57	311.52	1.09	-52.48
O=C([N-]S(=O)(=O)N1CCC1)C1=C(Cl)SC=C1	REAL250004887849	0	24	-1.0	-53.19	254.71	0.12	-53.07
CC(=CC(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=CS1	REAL250004887850	0	31	-1.0	-51.36	290.68	1.62	-49.74
CN1C=C(CCC(=O)[N-]S(=O)(=O)N2CCC2)N=N1	REAL250004887851	0	32	-1.0	-55.92	290.36	-1.46	-57.38
CCOCCOCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887852	0	40	-1.0	-54.53	344.67	-0.69	-55.22
CSC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C(C)O1	REAL250004887853	0	31	-1.0	-52.69	294.97	0.59	-52.10
CC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CC=N1	REAL250004887854	0	33	-1.0	-55.33	302.52	-0.76	-56.09
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887855	0	30	-1.0	-54.07	274.15	-0.83	-54.90
O=C([N-]S(=O)(=O)N1CCC1)C1=NC=C2C(F)=CC=CN21	REAL250004887856	0	30	-1.0	-57.24	281.89	1.09	-56.15
COC1=NOC(CCC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887857	0	33	-1.0	-47.42	301.51	-2.36	-49.78
O=C(CC1=CC(C2CC2)=NO1)[N-]S(=O)(=O)N1CCC1	REAL250004887858	0	33	-1.0	-51.97	299.27	0.94	-51.03
O=C([N-]S(=O)(=O)N1CCC1)C1=CN=C2SC=CC2=C1	REAL250004887859	0	29	-1.0	-51.16	281.74	0.14	-51.02
O=C([N-]S(=O)(=O)N1CCC1)C1=CSC=C1Cl	REAL250004887860	0	24	-1.0	-53.81	254.68	0.05	-53.76
O=C([N-]S(=O)(=O)N1CCC1)[C@@H]1C[C@H]1C1CCOCC1	REAL250004887861	0	38	-1.0	-54.08	317.38	0.66	-53.42
CCC(CC(=O)[N-]S(=O)(=O)N1CCC1)C(C)(C)C	REAL250004887862	0	41	-1.0	-51.45	311.68	1.58	-49.87
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887863	0	33	-1.0	-51.34	290.44	2.16	-49.18
COCC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=CS1	REAL250004887864	0	31	-1.0	-55.99	291.58	-0.65	-56.64
CN1C=CC2=CC=C(C(=O)[N-]S(=O)(=O)N3CCC3)C=C21	REAL250004887865	0	34	-1.0	-58.97	303.49	2.42	-56.55
CC1CCN2C=C(C(=O)[N-]S(=O)(=O)N3CCC3)N=C2C1	REAL250004887866	0	37	-1.0	-62.86	316.19	1.28	-61.58
O=C(CC1CCC(F)(F)CC1)[N-]S(=O)(=O)N1CCC1	REAL250004887867	0	36	-1.0	-48.56	303.14	1.68	-46.88
CC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887868	0	37	-1.0	-53.68	321.50	3.29	-50.39
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C(C(F)F)O1	REAL250004887869	0	27	-1.0	-52.69	266.83	-0.35	-53.04
O=C([N-]S(=O)(=O)N1CCC1)C1=C(C(F)F)N=CO1	REAL250004887870	0	26	-1.0	-51.73	254.65	-3.84	-55.57
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004887871	0	30	-1.0	-52.92	289.39	-0.25	-53.17
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=NC2=CC=NN21	REAL250004887872	0	29	-1.0	-54.87	271.00	-0.27	-55.14
NC(=O)C1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004887873	0	33	-1.0	-50.55	303.98	-3.68	-54.23
O=C([N-]S(=O)(=O)N1CCC1)C1=CN2CCOCC2=N1	REAL250004887874	0	32	-1.0	-61.82	286.30	-1.69	-63.51
CCOC(C(=O)[N-]S(=O)(=O)N1CCC1)C(C)C	REAL250004887875	0	36	-1.0	-53.45	300.80	1.10	-52.35
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)N1CCC1)C(C)C	REAL250004887876	0	36	-1.0	-47.66	299.73	-1.40	-49.06
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887877	0	33	-1.0	-47.62	277.95	-2.08	-49.70
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887878	0	29	-1.0	-48.79	267.75	-0.63	-49.42
O=C([N-]S(=O)(=O)N1CCC1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004887879	0	31	-1.0	-51.68	284.55	0.88	-50.80
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004887880	0	32	-1.0	-68.13	286.17	-3.46	-71.59
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887881	0	33	-1.0	-48.38	285.05	-2.58	-50.96
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(F)=C1F	REAL250004887882	0	30	-1.0	-57.95	280.91	1.46	-56.49
CC(=O)N[C@H](CC(C)C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887883	0	39	-1.0	-48.13	320.01	-1.32	-49.45
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)N3CCC3)N=C2C=C1	REAL250004887884	0	33	-1.0	-63.04	299.92	1.63	-61.41
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=NC=CC=C2S1	REAL250004887885	0	29	-1.0	-57.00	282.89	0.12	-56.88
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887886	0	29	-1.0	-49.44	262.96	-2.47	-51.91
O=C([N-]S(=O)(=O)N1CCC1)C1=NC=C2C=CC=CN21	REAL250004887887	0	30	-1.0	-63.62	275.47	1.03	-62.59
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=NN1CC1CCC1	REAL250004887888	0	37	-1.0	-51.20	318.71	1.74	-49.46
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887889	0	32	-1.0	-49.49	287.64	-0.06	-49.55
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004887890	0	30	-1.0	-54.15	279.72	1.07	-53.08
O=C([N-]S(=O)(=O)N1CCC1)C12CC1CCCC2	REAL250004887891	0	34	-1.0	-54.44	281.68	1.39	-53.05
CC1(Br)CC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887892	0	27	-1.0	-51.02	260.42	0.34	-50.68
O=C([N-]S(=O)(=O)N1CCC1)C1(C(F)F)CCC1	REAL250004887893	0	30	-1.0	-56.05	268.12	0.57	-55.48
CC(C)(C(=O)[N-]S(=O)(=O)N1CCC1)C1CCCCO1	REAL250004887894	0	40	-1.0	-49.64	317.41	0.50	-49.14
CN1N=C(C(=O)[N-]S(=O)(=O)N2CCC2)C2=CC=CC=C21	REAL250004887895	0	33	-1.0	-64.20	299.53	0.52	-63.68
CC1OC(C)C(C(=O)[N-]S(=O)(=O)N2CCC2)C1C	REAL250004887896	0	37	-1.0	-51.46	299.70	-0.48	-51.94
CN1C(=O)CN(CC(=O)[N-]S(=O)(=O)N2CCC2)C1=O	REAL250004887897	0	32	-1.0	-54.42	294.95	-1.78	-56.20
O=C([N-]S(=O)(=O)N1CCC1)[C@]12CCC[C@H]1OCC2	REAL250004887898	0	35	-1.0	-52.17	289.18	-0.63	-52.80
CSC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CO1	REAL250004887899	0	28	-1.0	-53.71	276.99	-0.22	-53.93
O=C([N-]S(=O)(=O)N1CCC1)C1=COC(C(F)F)=C1	REAL250004887900	0	27	-1.0	-54.14	267.59	-0.32	-54.46
O=C([N-]S(=O)(=O)N1CCC1)C1CC(C2CC2)C1	REAL250004887901	0	34	-1.0	-51.96	292.13	1.76	-50.20
CSCCCCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887902	0	39	-1.0	-50.48	342.90	2.63	-47.85
O=C(C=CSC1=CC=CC=C1)[N-]S(=O)(=O)N1CCC1	REAL250004887903	0	32	-1.0	-53.48	307.64	2.33	-51.15
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887904	0	34	-1.0	-66.31	292.80	-1.00	-67.31
O=C([N-]S(=O)(=O)N1CCC1)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004887905	0	31	-1.0	-51.90	290.83	1.58	-50.32
O=C(CC1=C2CCCCN2N=C1)[N-]S(=O)(=O)N1CCC1	REAL250004887906	0	37	-1.0	-55.44	315.93	0.66	-54.78
O=C([N-]S(=O)(=O)N1CCC1)C1(F)CCOCC1	REAL250004887907	0	31	-1.0	-49.52	270.39	-1.62	-51.14
CC1C(C(=O)[N-]S(=O)(=O)N2CCC2)C1C1CC1	REAL250004887908	0	34	-1.0	-52.79	288.29	1.77	-51.02
O=C([N-]S(=O)(=O)N1CCC1)C1CCCC12CC2	REAL250004887909	0	34	-1.0	-53.74	285.81	1.33	-52.41
CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CC2CCC1C2	REAL250004887910	0	37	-1.0	-55.32	293.40	1.47	-53.85
COC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1C	REAL250004887911	0	33	-1.0	-51.24	289.25	-1.10	-52.34
O=C(CC1CC2=CC=CC=C2O1)[N-]S(=O)(=O)N1CCC1	REAL250004887912	0	35	-1.0	-57.72	307.11	1.46	-56.26
CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCC(F)(F)CC1	REAL250004887913	0	36	-1.0	-47.71	298.81	1.29	-46.42
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887914	0	33	-1.0	-48.38	283.88	0.02	-48.36
COCCN1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004887915	0	34	-1.0	-52.04	309.40	-1.73	-53.77
COC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1C	REAL250004887916	0	37	-1.0	-56.05	315.20	1.40	-54.65
O=C(CC1(C2=CC=CC=C2)CC1)[N-]S(=O)(=O)N1CCC1	REAL250004887917	0	37	-1.0	-52.20	319.50	3.24	-48.96
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887918	0	30	-1.0	-64.56	273.15	-0.65	-65.21
CC1CC(C(=O)[N-]S(=O)(=O)N2CCC2)C(C)O1	REAL250004887919	0	34	-1.0	-51.46	284.13	-1.00	-52.46
O=C([N-]S(=O)(=O)N1CCC1)C1CC2CC1C1CC12	REAL250004887920	0	35	-1.0	-52.94	281.60	1.63	-51.31
CCN1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(C)=N1	REAL250004887921	0	33	-1.0	-54.91	293.85	-0.18	-55.09
O=C([N-]S(=O)(=O)N1CCC1)C1=CN=CC(C(F)F)=C1	REAL250004887922	0	29	-1.0	-55.02	279.00	-0.21	-55.23
CCOC(C(=O)[N-]S(=O)(=O)N1CCC1)C1CCOC1	REAL250004887923	0	38	-1.0	-51.23	320.61	-0.20	-51.43
CC(C(=O)[N-]S(=O)(=O)N1CCC1)C(C)C(C)(C)C	REAL250004887924	0	41	-1.0	-50.90	308.07	1.45	-49.45
O=C(C=CCCC1=CC=CC=C1)[N-]S(=O)(=O)N1CCC1	REAL250004887925	0	37	-1.0	-52.46	328.25	3.45	-49.01
CCC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCNC1=O	REAL250004887926	0	34	-1.0	-52.11	283.13	-2.32	-54.43
COC1=CN=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(F)=C1	REAL250004887927	0	30	-1.0	-58.52	279.71	-1.86	-60.38
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)N2CCC2)C=C1	REAL250004887928	0	36	-1.0	-49.75	311.47	0.64	-49.11
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CN(C2CC2)C1=O	REAL250004887929	0	34	-1.0	-71.46	300.58	1.21	-70.25
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004887930	0	29	-1.0	-57.31	270.80	-0.51	-57.82
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887931	0	29	-1.0	-45.98	267.44	-0.49	-46.47
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004887932	0	38	-1.0	-58.36	323.18	0.96	-57.40
N#CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CO1	REAL250004887933	0	25	-1.0	-47.11	253.35	-0.92	-48.03
O=C([N-]S(=O)(=O)N1CCC1)C1=CN(C(F)F)N=C1	REAL250004887934	0	27	-1.0	-51.49	266.78	-1.52	-53.01
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004887935	0	33	-1.0	-53.66	305.80	1.96	-51.70
CCOCCCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887936	0	39	-1.0	-51.66	332.19	0.64	-51.02
O=C([N-]S(=O)(=O)N1CCC1)C1=NC=C2CCCCN21	REAL250004887937	0	34	-1.0	-58.99	292.22	0.59	-58.40
CCN1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(C2CC2)=N1	REAL250004887938	0	37	-1.0	-56.82	325.38	1.39	-55.43
O=C([N-]S(=O)(=O)N1CCC1)C1CCC12CCOCC2	REAL250004887939	0	38	-1.0	-55.38	308.21	-0.04	-55.42
O=C([N-]S(=O)(=O)N1CCC1)C1=CN2C=CN=C2N=C1	REAL250004887940	0	29	-1.0	-48.38	271.33	1.80	-46.58
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=NC=CC=C2C=C1	REAL250004887941	0	32	-1.0	-61.02	290.90	1.06	-59.96
CCOC(C(=O)[N-]S(=O)(=O)N1CCC1)C1CCCC1	REAL250004887942	0	40	-1.0	-54.07	330.46	2.12	-51.95
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887943	0	34	-1.0	-52.87	290.61	1.89	-50.98
O=C([N-]S(=O)(=O)N1CCC1)C1=CON=C1C1CCCC1	REAL250004887944	0	36	-1.0	-50.40	310.81	1.20	-49.20
CCN1N=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1C	REAL250004887945	0	33	-1.0	-54.50	291.55	-0.30	-54.80
O=C([N-]S(=O)(=O)N1CCC1)C1=CN(CC2CC2)N=C1	REAL250004887946	0	34	-1.0	-53.42	307.03	0.78	-52.64
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=NN1CCC#N	REAL250004887947	0	34	-1.0	-54.41	312.41	0.19	-54.22
O=C([N-]S(=O)(=O)N1CCC1)C1=CN=C2C=CNC2=C1	REAL250004887948	0	30	-1.0	-56.93	275.77	-1.19	-58.12
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCC2)N=C1	REAL250004887949	0	35	-1.0	-57.06	308.55	1.06	-56.00
O=C([N-]S(=O)(=O)N1CCC1)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004887950	0	35	-1.0	-57.14	287.82	0.37	-56.77
CSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887951	0	29	-1.0	-57.05	278.89	-1.84	-58.89
O=C([N-]S(=O)(=O)N1CCC1)C1=CN=C(C2CC2)O1	REAL250004887952	0	30	-1.0	-53.50	280.17	-1.96	-55.46
CC1=NC=C(CC(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004887953	0	29	-1.0	-52.93	269.59	-3.14	-56.07
CN1CCC(CC(=O)[N-]S(=O)(=O)N2CCC2)C1=O	REAL250004887954	0	34	-1.0	-66.20	293.18	0.20	-66.00
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887955	0	39	-1.0	-54.18	308.43	1.80	-52.38
O=C([N-]S(=O)(=O)N1CCC1)C1=C(C2CC2)SC=N1	REAL250004887956	0	30	-1.0	-59.24	282.69	-0.23	-59.47
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004887957	0	33	-1.0	-51.82	302.69	1.73	-50.09
CCN1N=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1C1CC1	REAL250004887958	0	37	-1.0	-55.08	319.90	1.14	-53.94
O=C(C=CC1=CC=CC=C1F)[N-]S(=O)(=O)N1CCC1	REAL250004887959	0	31	-1.0	-56.63	287.62	1.82	-54.81
O=C(C=CC1=CC=C(F)C=C1)[N-]S(=O)(=O)N1CCC1	REAL250004887960	0	31	-1.0	-50.76	288.51	1.84	-48.92
CC1=NC(C(C)C)=NC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887961	0	37	-1.0	-47.27	319.50	0.50	-46.77
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CN2N=CC=C12	REAL250004887962	0	30	-1.0	-56.09	274.88	0.74	-55.35
O=C([N-]S(=O)(=O)N1CCC1)C1CCC2=NN=CN2CC1	REAL250004887963	0	36	-1.0	-55.76	303.54	2.13	-53.63
O=C(CC1CCNC1=O)[N-]S(=O)(=O)N1CCC1	REAL250004887964	0	31	-1.0	-64.84	270.93	-2.02	-66.86
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887965	0	30	-1.0	-51.67	267.80	-3.94	-55.61
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)N3CCC3)CC2)=C1	REAL250004887966	0	33	-1.0	-49.07	295.92	1.22	-47.85
CN1C=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=CC1=O	REAL250004887967	0	29	-1.0	-61.03	271.28	-0.95	-61.98
O=C([N-]S(=O)(=O)N1CCC1)C1C2(CC2)C12CC2	REAL250004887968	0	32	-1.0	-54.53	287.62	2.02	-52.51
O=C([N-]S(=O)(=O)N1CCC1)C1=C(C(F)F)C=CS1	REAL250004887969	0	27	-1.0	-59.50	268.78	0.52	-58.98
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)N2CCC2)OC1	REAL250004887970	0	40	-1.0	-54.10	323.06	1.31	-52.79
CC(C)(CC(=O)[N-]S(=O)(=O)N1CCC1)CC(F)F	REAL250004887971	0	35	-1.0	-48.57	289.92	0.89	-47.68
O=C([N-]S(=O)(=O)N1CCC1)C1CCC=CCC1	REAL250004887972	0	34	-1.0	-50.88	280.36	1.32	-49.56
CCN1C=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1C	REAL250004887973	0	34	-1.0	-60.45	296.17	1.56	-58.89
O=C(CN1N=CC2=CC=CN=C21)[N-]S(=O)(=O)N1CCC1	REAL250004887974	0	32	-1.0	-62.78	295.76	0.06	-62.72
CC(C)N1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887975	0	37	-1.0	-51.51	310.52	0.23	-51.28
CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CC(F)(F)C1	REAL250004887976	0	30	-1.0	-46.28	268.54	0.24	-46.04
CC(C)OC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCC1	REAL250004887977	0	37	-1.0	-51.04	304.76	0.84	-50.20
C[C@@]1(C(=O)[N-]S(=O)(=O)N2CCC2)CCC(=O)N1	REAL250004887978	0	31	-1.0	-49.75	273.32	-3.23	-52.98
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=CO1	REAL250004887979	0	35	-1.0	-55.68	310.81	-2.27	-57.95
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)N1CCC1	REAL250004887980	0	34	-1.0	-50.80	296.79	2.08	-48.72
CC1(C)COC(CCC(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004887981	0	40	-1.0	-51.95	330.81	0.53	-51.42
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)N3CCC3)(C1)C2	REAL250004887982	0	40	-1.0	-53.16	332.89	2.64	-50.52
O=C([N-]S(=O)(=O)N1CCC1)C1CC2CCC(C1)S2	REAL250004887983	0	35	-1.0	-51.15	289.65	1.43	-49.72
O=C([N-]S(=O)(=O)N1CCC1)[C@@H]1CCO[C@H]1C1CC1	REAL250004887984	0	35	-1.0	-50.78	297.10	0.13	-50.65
O=C([N-]S(=O)(=O)N1CCC1)C1=CSC=C1C(F)F	REAL250004887985	0	27	-1.0	-61.89	268.80	0.48	-61.41
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004887986	0	36	-1.0	-62.07	316.25	0.72	-61.35
O=C(CCCCC1=CC=CC=C1)[N-]S(=O)(=O)N1CCC1	REAL250004887987	0	39	-1.0	-50.43	336.57	3.63	-46.80
CC1(C)COC(CC(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004887988	0	37	-1.0	-55.03	308.59	0.29	-54.74
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887989	0	34	-1.0	-51.91	287.26	-1.17	-53.08
O=C(CNC(=O)N1CCCC1)[N-]S(=O)(=O)N1CCC1	REAL250004887990	0	36	-1.0	-50.09	310.55	-2.04	-52.13
CCN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887991	0	37	-1.0	-51.23	322.37	1.76	-49.47
CC1=CN2N=CC(C(=O)[N-]S(=O)(=O)N3CCC3)=C2N=C1	REAL250004887992	0	32	-1.0	-66.23	294.79	0.16	-66.07
O=C(CC1CCC2(CCC2)O1)[N-]S(=O)(=O)N1CCC1	REAL250004887993	0	38	-1.0	-57.90	316.34	1.37	-56.53
C=C1CCC(C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004887994	0	34	-1.0	-50.89	286.70	1.27	-49.62
O=C([N-]S(=O)(=O)N1CCC1)C1CCOC2(CCC2)C1	REAL250004887995	0	38	-1.0	-51.37	310.02	0.29	-51.08
O=C([N-]S(=O)(=O)N1CCC1)C1CCC=CCCC1	REAL250004887996	0	37	-1.0	-50.78	291.70	1.74	-49.04
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887997	0	34	-1.0	-53.98	294.18	0.69	-53.29
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=NN1C1CC1	REAL250004887998	0	31	-1.0	-51.63	280.11	0.47	-51.16
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004887999	0	29	-1.0	-46.78	267.59	-0.50	-47.28
CC(C(=O)[N-]S(=O)(=O)N1CCC1)C1CCCO1	REAL250004888000	0	34	-1.0	-52.44	280.52	0.15	-52.29
O=C([N-]S(=O)(=O)N1CCC1)C1CC2(C1)CC(F)(F)C2	REAL250004888001	0	34	-1.0	-50.27	300.99	1.61	-48.66
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)N2CCC2)S1	REAL250004888002	0	32	-1.0	-51.75	297.65	-0.27	-52.02
O=C(COCC1=CC=CC=N1)[N-]S(=O)(=O)N1CCC1	REAL250004888003	0	33	-1.0	-54.13	299.42	-0.03	-54.16
CCN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888004	0	31	-1.0	-52.80	291.88	2.01	-50.79
CC1C2=CNN=C2CCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888005	0	37	-1.0	-56.05	303.21	-0.47	-56.52
O=C([N-]S(=O)(=O)N1CCC1)C1(C2CC2)CCC1	REAL250004888006	0	34	-1.0	-52.42	281.10	1.81	-50.61
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CN=C1C(F)F	REAL250004888007	0	29	-1.0	-57.75	270.47	-0.20	-57.95
O=C([N-]S(=O)(=O)N1CCC1)C1(C2CCCCC2)CC1	REAL250004888008	0	40	-1.0	-55.08	318.13	2.73	-52.35
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888009	0	30	-1.0	-58.69	277.65	-0.27	-58.96
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888010	0	35	-1.0	-52.46	296.27	-0.29	-52.75
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888011	0	34	-1.0	-62.67	291.91	-3.17	-65.84
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888012	0	34	-1.0	-52.36	284.46	1.22	-51.14
O=C([N-]S(=O)(=O)N1CCC1)C1=NSC2=CC=CC=C21	REAL250004888013	0	29	-1.0	-58.14	279.02	0.53	-57.61
O=C(C[C@@H]1C[C@H]1C1=CC=CC=C1)[N-]S(=O)(=O)N1CCC1	REAL250004888014	0	37	-1.0	-52.10	320.51	3.39	-48.71
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888015	0	31	-1.0	-58.22	287.72	-0.64	-58.86
O=C([N-]S(=O)(=O)N1CCC1)C1C2CCC(=O)C21	REAL250004888016	0	30	-1.0	-50.56	260.93	-0.17	-50.73
O=C([N-]S(=O)(=O)N1CCC1)C1=NN2CCCC(=O)C2=C1	REAL250004888017	0	33	-1.0	-63.86	298.48	-0.98	-64.84
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1C	REAL250004888018	0	35	-1.0	-55.36	308.40	1.83	-53.53
CCN1N=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1C1CC1	REAL250004888019	0	37	-1.0	-62.45	325.76	1.18	-61.27
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888020	0	31	-1.0	-61.52	286.17	-3.32	-64.84
CN1C=NC2=CC=C(C(=O)[N-]S(=O)(=O)N3CCC3)N=C21	REAL250004888021	0	32	-1.0	-60.07	293.93	1.06	-59.01
CC1=NNC2=C(C(=O)[N-]S(=O)(=O)N3CCC3)C=CC=C12	REAL250004888022	0	33	-1.0	-59.34	296.19	0.07	-59.27
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CC(C)=C1C#N	REAL250004888023	0	34	-1.0	-48.60	308.85	2.06	-46.54
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888024	0	34	-1.0	-59.09	298.89	-0.31	-59.40
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)N(C)C1=O	REAL250004888025	0	31	-1.0	-51.63	281.44	-0.66	-52.29
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)N1CCC1	REAL250004888026	0	28	-1.0	-47.70	263.11	-1.57	-49.27
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004888027	0	36	-1.0	-49.35	320.62	-1.24	-50.59
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)N2CCC2)C(=O)N1	REAL250004888028	0	36	-1.0	-66.87	315.20	-0.66	-67.53
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888029	0	31	-1.0	-61.80	286.65	1.21	-60.59
O=C(CC1CC=CCC1)[N-]S(=O)(=O)N1CCC1	REAL250004888030	0	34	-1.0	-51.03	284.12	1.46	-49.57
O=C([N-]S(=O)(=O)N1CCC1)C1=C(C(F)F)SC=C1	REAL250004888031	0	27	-1.0	-59.84	268.75	0.61	-59.23
O=C([N-]S(=O)(=O)N1CCC1)C1=NC=CC2=CC=CN=C21	REAL250004888032	0	31	-1.0	-69.97	284.88	-0.43	-70.40
CC(C)C1CC(C(=O)[N-]S(=O)(=O)N2CCC2)CCO1	REAL250004888033	0	40	-1.0	-51.27	318.26	0.43	-50.84
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC2=C1CCOC2	REAL250004888034	0	35	-1.0	-56.32	297.91	0.76	-55.56
O=C(CC1CCCC1(F)F)[N-]S(=O)(=O)N1CCC1	REAL250004888035	0	33	-1.0	-57.88	284.85	0.96	-56.92
COC1(C(=O)[N-]S(=O)(=O)N2CCC2)CS(=O)(=O)C1	REAL250004888036	0	31	-1.0	-55.10	283.09	-4.51	-59.61
O=C(CC1CCC(C2CC2)O1)[N-]S(=O)(=O)N1CCC1	REAL250004888037	0	38	-1.0	-57.23	321.03	1.64	-55.59
O=C([N-]S(=O)(=O)N1CCC1)C1CC[C@@H]2C[C@@H]2CC1	REAL250004888038	0	37	-1.0	-51.24	297.38	2.07	-49.17
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888039	0	31	-1.0	-50.92	286.63	1.74	-49.18
CCCCC1(C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004888040	0	36	-1.0	-53.76	306.18	1.96	-51.80
CC1=CC(CC(=O)[N-]S(=O)(=O)N2CCC2)=NO1	REAL250004888041	0	29	-1.0	-57.66	268.36	-0.54	-58.20
COC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=CN=C1F	REAL250004888042	0	30	-1.0	-50.84	280.67	-0.58	-51.42
CC1=CC(Cl)=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888043	0	29	-1.0	-54.98	284.01	-0.14	-55.12
CC1(C2=CC=CC=C2C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004888044	0	37	-1.0	-54.73	313.96	3.30	-51.43
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888045	0	41	-1.0	-53.66	309.34	1.37	-52.29
N#CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCSCC1	REAL250004888046	0	32	-1.0	-44.91	287.83	0.31	-44.60
O=C([N-]S(=O)(=O)N1CCC1)[C@]12C[C@H]1COC21CCC1	REAL250004888047	0	36	-1.0	-53.65	299.40	0.29	-53.36
CC1=NOC(CC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888048	0	29	-1.0	-51.30	269.11	-0.55	-51.85
NC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888049	0	34	-1.0	-47.56	302.04	-0.54	-48.10
CC1=CC(C#N)=CC(C)=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888050	0	34	-1.0	-50.79	311.07	1.87	-48.92
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888051	0	34	-1.0	-51.55	303.63	0.28	-51.27
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=CC=CN2C=N1	REAL250004888052	0	30	-1.0	-61.17	277.68	2.01	-59.16
O=C([N-]S(=O)(=O)N1CCC1)C1=C2C=COC2=C(F)C=C1	REAL250004888053	0	30	-1.0	-53.59	281.33	1.06	-52.53
C=CC1(CC(=O)[N-]S(=O)(=O)N2CCC2)CCCCC1	REAL250004888054	0	40	-1.0	-49.87	308.58	2.04	-47.83
O=C([N-]S(=O)(=O)N1CCC1)C1=C2OC=CC2=CC(F)=C1	REAL250004888055	0	30	-1.0	-57.62	283.12	1.72	-55.90
CC1=C2C=C(C(=O)[N-]S(=O)(=O)N3CCC3)OC2=CC=C1	REAL250004888056	0	33	-1.0	-56.19	300.26	1.59	-54.60
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004888057	0	36	-1.0	-60.23	314.43	0.43	-59.80
O=C([N-]S(=O)(=O)N1CCC1)C1=CN(C2CCC2)N=C1	REAL250004888058	0	34	-1.0	-53.67	299.52	0.32	-53.35
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=NC=CC=C2O1	REAL250004888059	0	29	-1.0	-55.84	274.13	-0.87	-56.71
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=NN1C1CCC1	REAL250004888060	0	34	-1.0	-51.35	296.21	1.04	-50.31
CC1=C(C=CC(=O)[N-]S(=O)(=O)N2CCC2)SC=N1	REAL250004888061	0	30	-1.0	-52.91	286.92	-0.44	-53.35
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC2=C1OCC2	REAL250004888062	0	32	-1.0	-63.66	284.73	1.47	-62.19
CC1=CC(CCC(=O)[N-]S(=O)(=O)N2CCC2)=NO1	REAL250004888063	0	32	-1.0	-52.44	290.48	0.18	-52.26
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888064	0	39	0.0	-42.36	300.77	0.99	-41.37
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888064	1	39	0.0	-42.10	299.33	0.96	-41.14
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888064	1	38	-1.0	-54.71	303.21	-1.26	-55.97
O=C(C=CC1=CN=CC(F)=C1)[N-]S(=O)(=O)N1CCC1	REAL250004888065	0	30	-1.0	-49.57	283.41	0.07	-49.50
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888066	0	34	-1.0	-50.28	287.62	-0.81	-51.09
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888067	0	36	-1.0	-52.82	306.21	2.31	-50.51
COC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=NC=N1	REAL250004888068	0	29	-1.0	-51.31	272.96	-2.96	-54.27
COC1=NC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004888069	0	29	-1.0	-54.15	272.80	-4.73	-58.88
O=C([N-]S(=O)(=O)N1CCC1)[C@@H]1CSCC(=O)N1	REAL250004888070	0	29	-1.0	-46.66	271.99	-3.07	-49.73
CC(C)(CC(=O)[N-]S(=O)(=O)N1CCC1)C(F)F	REAL250004888071	0	32	-1.0	-46.91	275.34	0.34	-46.57
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888072	0	31	-1.0	-50.89	271.93	-1.72	-52.61
O=C([N-]S(=O)(=O)N1CCC1)C1=CC(C(F)F)=NC=N1	REAL250004888073	0	28	-1.0	-50.76	274.06	-0.53	-51.29
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C(C(F)(F)F)O1	REAL250004888074	0	27	-1.0	-48.18	273.38	-0.20	-48.38
O=C([N-]S(=O)(=O)N1CCC1)C1CCCCC1F	REAL250004888075	0	33	-1.0	-54.24	277.96	0.84	-53.40
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888076	0	39	-1.0	-54.12	305.82	1.53	-52.59
CC1=CN=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(C)=C1	REAL250004888077	0	32	-1.0	-57.66	283.14	0.09	-57.57
CC(C)C1(C(=O)[N-]S(=O)(=O)N2CCC2)COC1	REAL250004888078	0	34	-1.0	-51.33	282.31	-1.22	-52.55
O=C(C=CCl)NCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888079	0	31	-1.0	-53.59	302.00	-2.25	-55.84
O=C([N-]S(=O)(=O)N1CCC1)C1=C2C=COC2=CC=N1	REAL250004888080	0	29	-1.0	-60.42	270.86	-0.89	-61.31
CCCC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CC(=O)N1	REAL250004888081	0	36	-1.0	-56.57	319.14	-0.35	-56.92
O=C([N-]S(=O)(=O)N1CCC1)C12CCOC1CCCC2	REAL250004888082	0	38	-1.0	-54.40	299.06	0.16	-54.24
CCOC1=CC=CC(CC(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004888083	0	36	-1.0	-58.01	319.67	-0.82	-58.83
CC1=CN=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1C	REAL250004888084	0	32	-1.0	-59.13	284.38	-0.03	-59.16
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004888085	0	40	0.0	-69.89	327.70	1.12	-68.77
O=C([N-]S(=O)(=O)N1CCC1)C1=CN=C(F)C(Cl)=C1	REAL250004888086	0	26	-1.0	-42.77	267.39	-0.68	-43.45
O=C([N-]S(=O)(=O)N1CCC1)C1=CN2CCCCC2=N1	REAL250004888087	0	34	-1.0	-63.62	295.39	0.67	-62.95
CC1=NC2=C(C(=O)[N-]S(=O)(=O)N3CCC3)C=CNC2=N1	REAL250004888088	0	32	-1.0	-75.35	292.00	-0.47	-75.82
CC1=NC2=C(C(=O)[N-]S(=O)(=O)N3CCC3)C=CN=C2N1	REAL250004888088	1	32	-1.0	-64.76	292.16	-0.48	-65.24
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888089	0	34	-1.0	-50.64	300.60	0.90	-49.74
O=C(CC1CCCOCC1)[N-]S(=O)(=O)N1CCC1	REAL250004888090	0	37	-1.0	-50.39	296.10	0.07	-50.32
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004888091	0	31	-1.0	-53.41	288.53	-0.23	-53.64
CC12CCC(C(=O)[N-]S(=O)(=O)N3CCC3)(CC1)CO2	REAL250004888092	0	38	-1.0	-51.42	306.85	-0.03	-51.45
CC1CCC(C)(C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004888093	0	39	-1.0	-52.96	308.02	1.69	-51.27
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N2CCC2)SN=N1	REAL250004888094	0	31	-1.0	-45.11	290.20	-0.92	-46.03
CC1(C2=CC=CC(C(=O)[N-]S(=O)(=O)N3CCC3)=C2)CC1	REAL250004888095	0	37	-1.0	-56.52	316.27	3.16	-53.36
CN1C=C(CC(=O)[N-]S(=O)(=O)N2CCC2)N=N1	REAL250004888096	0	29	-1.0	-62.74	268.21	-2.18	-64.92
CC1=NOC(CCC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888097	0	32	-1.0	-48.67	290.51	0.23	-48.44
CC1(C)C(CC(=O)[N-]S(=O)(=O)N2CCC2)C1(C)C	REAL250004888098	0	39	-1.0	-52.35	315.16	1.91	-50.44
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)N3CCC3)C2)C1	REAL250004888099	0	40	-1.0	-53.34	320.53	2.37	-50.97
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCC2)CC(C)(C)C1	REAL250004888100	0	42	-1.0	-52.52	329.15	2.30	-50.22
CC(C)CC(C(=O)[N-]S(=O)(=O)N1CCC1)C(C)C	REAL250004888101	0	41	-1.0	-51.17	322.31	2.69	-48.48
CC1(C)C2CCC(C2)C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888102	0	40	-1.0	-54.16	306.78	1.98	-52.18
NC(=O)C1=CC=CC(CC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888103	0	34	-1.0	-59.68	306.73	-1.97	-61.65
C[C@@H](C(=O)[N-]S(=O)(=O)N1CCC1)N1C=NN=N1	REAL250004888104	0	28	-1.0	-42.17	258.42	-2.06	-44.23
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N2CCC2)CCC1	REAL250004888105	0	34	-1.0	-48.92	288.32	1.14	-47.78
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(F)=C1	REAL250004888106	0	28	-1.0	-51.95	275.14	1.14	-50.81
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CC=N1	REAL250004888107	0	30	-1.0	-56.76	281.91	-4.27	-61.03
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888108	0	30	-1.0	-66.71	280.56	-4.45	-71.16
CC1(OCC(=O)[N-]S(=O)(=O)N2CCC2)CCCC1	REAL250004888109	0	37	-1.0	-54.06	305.77	1.07	-52.99
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=CC=CC=C2C=N1	REAL250004888110	0	32	-1.0	-61.48	291.87	1.05	-60.43
O=C(CCC1CC(F)(F)C1)[N-]S(=O)(=O)N1CCC1	REAL250004888111	0	33	-1.0	-48.61	295.15	1.30	-47.31
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)N=C1F	REAL250004888112	0	29	-1.0	-55.87	272.42	-0.65	-56.52
O=C([N-]S(=O)(=O)N1CCC1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004888113	0	32	-1.0	-51.95	274.15	-0.87	-52.82
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888114	0	36	-1.0	-50.28	305.30	1.76	-48.52
O=C(COC1=CC=C(F)C=N1)[N-]S(=O)(=O)N1CCC1	REAL250004888115	0	30	-1.0	-51.37	285.01	-1.32	-52.69
CC1(C)COCC(CC(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004888116	0	38	-1.0	-55.26	314.59	-0.42	-55.68
CC1(C)CC(C(=O)[N-]S(=O)(=O)N2CCC2)CCO1	REAL250004888117	0	37	-1.0	-51.69	300.13	-0.45	-52.14
O=C(CCCCC(F)(F)F)[N-]S(=O)(=O)N1CCC1	REAL250004888118	0	32	-1.0	-48.46	294.79	0.99	-47.47
O=C([N-]S(=O)(=O)N1CCC1)[C@H]1C[C@@H](OC(F)F)C1	REAL250004888119	0	31	-1.0	-52.30	284.44	-1.10	-53.40
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004888120	0	38	-1.0	-59.24	324.90	1.36	-57.88
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888121	0	36	-1.0	-49.07	298.35	1.60	-47.47
O=C([N-]S(=O)(=O)N1CCC1)[C@@H]1CCC[C@H]1C1CC1	REAL250004888122	0	37	-1.0	-53.72	303.53	2.16	-51.56
COC1CCCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888123	0	34	-1.0	-53.61	289.60	-0.84	-54.45
O=C([N-]S(=O)(=O)N1CCC1)C1CC2CCCC21	REAL250004888124	0	34	-1.0	-53.46	281.40	1.30	-52.16
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888125	0	33	-1.0	-56.45	293.73	0.22	-56.23
CCC1=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=CS1	REAL250004888126	0	29	-1.0	-57.46	278.94	-1.05	-58.51
O=C([N-]S(=O)(=O)N1CCC1)C1CCC2CC2CC1	REAL250004888127	0	37	-1.0	-51.32	297.86	2.07	-49.25
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)N1CCC1	REAL250004888128	0	37	-1.0	-50.19	298.14	1.97	-48.22
O=C([N-]S(=O)(=O)N1CCC1)C1=CCCOCC1	REAL250004888129	0	32	-1.0	-52.88	272.70	-0.82	-53.70
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888130	0	37	-1.0	-54.73	301.47	1.84	-52.89
COCC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCCCO1	REAL250004888131	0	38	-1.0	-54.98	312.57	-1.26	-56.24
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)N1CCC1	REAL250004888132	0	30	-1.0	-53.16	276.99	0.01	-53.15
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C(C2CC2)O1	REAL250004888133	0	31	-1.0	-55.64	285.63	0.99	-54.65
COC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCC2)C(C)=C1	REAL250004888134	0	37	-1.0	-52.14	318.44	1.06	-51.08
CN1N=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1C(F)F	REAL250004888135	0	30	-1.0	-56.22	285.76	-0.96	-57.18
O=C([N-]S(=O)(=O)N1CCC1)C1=CN=C2SCCN12	REAL250004888136	0	29	-1.0	-54.49	276.62	-0.22	-54.71
O=C([N-]S(=O)(=O)N1CCC1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004888137	0	35	-1.0	-54.65	287.28	1.89	-52.76
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888138	0	37	-1.0	-50.76	288.60	1.85	-48.91
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888139	0	36	-1.0	-54.60	305.55	2.86	-51.74
CC(=O)N1CSC[C@H]1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888140	0	32	-1.0	-62.52	289.18	-0.11	-62.63
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888141	0	30	-1.0	-72.96	274.66	0.17	-72.79
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C2SC=NC2=C1	REAL250004888142	0	29	-1.0	-56.15	280.82	0.05	-56.10
O=C(CC1=NOC(C2CC2)=C1)[N-]S(=O)(=O)N1CCC1	REAL250004888143	0	33	-1.0	-57.70	299.99	1.04	-56.66
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)N1CCC1	REAL250004888144	0	31	-1.0	-53.71	282.11	1.77	-51.94
O=C(C=CC1=CC=CC(F)=C1)[N-]S(=O)(=O)N1CCC1	REAL250004888145	0	31	-1.0	-52.10	288.52	1.84	-50.26
COC1=CC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888146	0	32	-1.0	-53.94	297.90	1.63	-52.31
O=C(COC1CCCCCC1)[N-]S(=O)(=O)N1CCC1	REAL250004888147	0	40	-1.0	-52.66	320.86	1.74	-50.92
O=C([N-]S(=O)(=O)N1CCC1)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004888148	0	37	-1.0	-52.24	292.71	1.90	-50.34
COC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCCCCC1	REAL250004888149	0	40	-1.0	-53.74	305.06	-0.19	-53.93
CC(=O)NC(C)(C(=O)[N-]S(=O)(=O)N1CCC1)C(C)C	REAL250004888150	0	39	-1.0	-48.59	314.60	-1.08	-49.67
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC=C1C1CCC1	REAL250004888151	0	37	-1.0	-58.00	311.58	3.10	-54.90
CC1(C2=CC=C(C(=O)[N-]S(=O)(=O)N3CCC3)C=C2)CC1	REAL250004888152	0	37	-1.0	-54.49	316.24	3.16	-51.33
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C(OC2CC2)C=C1	REAL250004888153	0	35	-1.0	-53.37	310.26	1.65	-51.72
O=C([N-]S(=O)(=O)N1CCC1)C1=NC=CC2=NC=NC=C21	REAL250004888154	0	30	-1.0	-50.81	276.56	-1.10	-51.91
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888155	0	29	-1.0	-50.31	268.32	-0.77	-51.08
O=C([N-]S(=O)(=O)N1CCC1)C1=CN2CCOCC2=C1	REAL250004888156	0	33	-1.0	-59.62	291.70	-0.58	-60.20
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)N1CCC1	REAL250004888157	0	37	-1.0	-51.21	299.77	2.15	-49.06
CC1=NSC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888158	0	26	-1.0	-48.92	257.54	-1.20	-50.12
O=C([N-]S(=O)(=O)N1CCC1)C1=C2C=CC=CN2C=N1	REAL250004888159	0	30	-1.0	-69.66	276.33	1.80	-67.86
CC1=CC=CN2N=C(C(=O)[N-]S(=O)(=O)N3CCC3)C=C12	REAL250004888160	0	33	-1.0	-63.84	300.07	0.83	-63.01
CN1N=CC2=NC=C(C(=O)[N-]S(=O)(=O)N3CCC3)C=C21	REAL250004888161	0	32	-1.0	-49.74	293.95	-1.28	-51.02
CCOCCOCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888162	0	37	-1.0	-50.16	323.17	-1.45	-51.61
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CC(C)C1=C(C(=O)[N-]S(=O)(=O)N2CCC2)N(C)N=C1	REAL250004888216	0	36	-1.0	-51.25	308.10	0.85	-50.40
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CSC(C(=O)[N-]S(=O)(=O)N1CCC1)C(C)C	REAL250004888218	0	33	-1.0	-49.92	293.15	0.53	-49.39
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CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCC2)N=C1	REAL250004888225	0	36	-1.0	-56.22	317.06	-0.15	-56.37
COCC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCCO1	REAL250004888226	0	35	-1.0	-56.58	300.29	-2.34	-58.92
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)N1CCC1)CC2	REAL250004888227	0	40	-1.0	-54.51	307.82	1.83	-52.68
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888228	0	31	-1.0	-60.48	276.93	-0.09	-60.57
C#CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCCC1	REAL250004888229	0	32	-1.0	-53.27	280.36	1.08	-52.19
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CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CC(C#N)C1	REAL250004888231	0	31	-1.0	-54.90	277.99	0.46	-54.44
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CC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888238	0	30	-1.0	-55.35	283.73	1.86	-53.49
CCC(CCOC)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888239	0	36	-1.0	-51.85	300.65	-0.13	-51.98
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888240	0	30	-1.0	-51.39	272.44	-1.22	-52.61
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CCC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)N=CS1	REAL250004888242	0	29	-1.0	-57.33	274.04	-0.96	-58.29
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CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CC2=CC=CC=C2C1	REAL250004888245	0	37	-1.0	-52.36	314.12	2.84	-49.52
CCCN1C=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004888246	0	33	-1.0	-61.53	296.46	-0.06	-61.59
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CCC1CC(C(=O)[N-]S(=O)(=O)N2CCC2)CCC1=O	REAL250004888255	0	38	-1.0	-49.94	314.00	1.32	-48.62
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CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888338	0	37	-1.0	-56.22	302.37	0.23	-55.99
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CCC(CC(=O)[N-]S(=O)(=O)N1CCC1)OC	REAL250004888368	0	33	-1.0	-51.47	280.87	-0.44	-51.91
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CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888373	0	31	-1.0	-52.87	283.89	1.35	-51.52
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CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888375	0	32	-1.0	-55.49	279.40	-0.38	-55.87
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CC1(C)CCC(C)(C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004888384	0	42	-1.0	-53.93	321.67	2.07	-51.86
CC12CC(C(=O)[N-]S(=O)(=O)N3CCC3)(C1)CO2	REAL250004888385	0	32	-1.0	-50.02	278.38	-1.32	-51.34
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CC(=O)CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCCC1	REAL250004888389	0	38	-1.0	-64.02	313.63	1.56	-62.46
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CC(C)(C)C1=CC=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888510	0	38	-1.0	-58.54	322.45	1.11	-57.43
O=C([N-]S(=O)(=O)N1CCC1)C1COC(=O)O1	REAL250004888511	0	25	-1.0	-50.69	240.75	-1.28	-51.97
CC(C(=O)[N-]S(=O)(=O)N1CCC1)C1CCOC1	REAL250004888512	0	34	-1.0	-51.11	283.54	-1.15	-52.26
O=C([N-]S(=O)(=O)N1CCC1)C1COC2COCC21	REAL250004888513	0	33	-1.0	-50.72	275.35	-2.94	-53.66
CC1=CC=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888514	0	29	-1.0	-58.46	267.13	-0.56	-59.02
CC1CCOC1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888515	0	34	-1.0	-55.32	288.81	-0.14	-55.46
CC(C)(C)C1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888516	0	38	-1.0	-52.26	321.29	1.18	-51.08
COC1CC(CC(=O)[N-]S(=O)(=O)N2CCC2)C1(C)C	REAL250004888517	0	40	-1.0	-54.16	328.49	0.47	-53.69
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=NN1C	REAL250004888518	0	30	-1.0	-62.29	272.99	-1.20	-63.49
O=C([N-]S(=O)(=O)N1CCC1)C1CCC2(CC2(F)F)C1	REAL250004888519	0	34	-1.0	-53.16	300.25	1.65	-51.51
O=C([N-]S(=O)(=O)N1CCC1)C1CCCC2C1C2(F)F	REAL250004888520	0	34	-1.0	-48.13	290.47	1.54	-46.59
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)N1CCC1)C2	REAL250004888521	0	35	-1.0	-51.38	301.26	1.94	-49.44
O=C([N-]S(=O)(=O)N1CCC1)C1=CC(C2CCCC2)=NN1	REAL250004888522	0	37	-1.0	-48.94	315.48	0.04	-48.90
O=C([N-]S(=O)(=O)N1CCC1)C1CCC2C1C2(F)F	REAL250004888523	0	31	-1.0	-50.19	277.42	0.99	-49.20
O=C(CN1N=NC2=CC=CC=C21)[N-]S(=O)(=O)N1CCC1	REAL250004888524	0	32	-1.0	-57.13	295.51	-0.65	-57.78
CC1=C(Cl)C=NN1CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888525	0	30	-1.0	-51.17	290.50	-0.34	-51.51
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)N3CCC3)C=CC=C21	REAL250004888526	0	32	-1.0	-71.66	292.58	-0.68	-72.34
O=C([N-]S(=O)(=O)N1CCC1)C1=CN=C2OCCCC2=C1	REAL250004888527	0	34	-1.0	-53.37	298.54	-1.81	-55.18
O=C(CC12CCC(CC1)C2)[N-]S(=O)(=O)N1CCC1	REAL250004888528	0	37	-1.0	-52.03	295.51	1.84	-50.19
O=C([N-]S(=O)(=O)N1CCC1)C1CC=CC2=CC=CC=C21	REAL250004888529	0	35	-1.0	-52.86	304.14	2.80	-50.06
CCCOCCCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888530	0	36	-1.0	-51.26	310.69	-0.12	-51.38
O=C([N-]S(=O)(=O)N1CCC1)C1=CN2C=NN=C2C=N1	REAL250004888531	0	28	-1.0	-49.98	266.57	0.04	-49.94
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC2=NC=CC=C12	REAL250004888532	0	32	-1.0	-54.63	285.55	1.02	-53.61
CC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888533	0	35	-1.0	-63.95	306.14	2.14	-61.81
O=C([N-]S(=O)(=O)N1CCC1)C1=C2SC=CC2=CN=C1	REAL250004888534	0	29	-1.0	-55.74	279.49	0.26	-55.48
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888535	0	41	-1.0	-50.09	317.26	1.77	-48.32
COC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)N1CCC1)C2	REAL250004888536	0	38	-1.0	-51.19	321.19	0.39	-50.80
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CCC3)C[C@@H]12	REAL250004888537	0	32	-1.0	-57.49	284.52	-0.76	-58.25
CC1(C)CCC(C(=O)[N-]S(=O)(=O)N2CCC2)CO1	REAL250004888538	0	37	-1.0	-49.85	300.10	-0.42	-50.27
O=C(CC1CCCNC(=O)C1)[N-]S(=O)(=O)N1CCC1	REAL250004888539	0	37	-1.0	-64.81	304.48	-1.87	-66.68
CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CC1C(F)(F)F	REAL250004888540	0	30	-1.0	-47.28	274.95	0.59	-46.69
O=C([N-]S(=O)(=O)N1CCC1)C1CCCCC12CCC2	REAL250004888541	0	40	-1.0	-53.68	310.26	2.49	-51.19
CC12CC(C(=O)[N-]S(=O)(=O)N3CCC3)(CO1)CCC2	REAL250004888542	0	38	-1.0	-51.64	304.64	-0.17	-51.81
O=C([N-]S(=O)(=O)N1CCC1)C12CCCC1C2(F)F	REAL250004888543	0	31	-1.0	-52.43	278.97	0.95	-51.48
CN1C=NC2=C(C(=O)[N-]S(=O)(=O)N3CCC3)C=CC=C21	REAL250004888544	0	33	-1.0	-71.43	297.68	2.17	-69.26
O=C([N-]S(=O)(=O)N1CCC1)C12CCCCC1C2(F)F	REAL250004888545	0	34	-1.0	-52.07	290.41	1.41	-50.66
O=C([N-]S(=O)(=O)N1CCC1)C1=C(C2CC2)C=CO1	REAL250004888546	0	31	-1.0	-57.60	279.91	0.72	-56.88
CC1(CC(=O)[N-]S(=O)(=O)N2CCC2)CCCO1	REAL250004888547	0	34	-1.0	-54.92	283.32	0.07	-54.85
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004888548	0	33	-1.0	-57.28	297.82	-1.75	-59.03
O=C([N-]S(=O)(=O)N1CCC1)C1C2C3CC1C(=O)C32	REAL250004888549	0	31	-1.0	-48.10	272.61	0.29	-47.81
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CN2N=NC=C12	REAL250004888550	0	29	-1.0	-53.14	269.77	-0.61	-53.75
CN1C=NC2=C1CCCC2C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888551	0	37	-1.0	-64.28	313.16	2.27	-62.01
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)N1CCC1	REAL250004888552	0	34	-1.0	-51.09	292.37	1.74	-49.35
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888553	0	33	-1.0	-52.31	295.11	-0.63	-52.94
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888554	0	38	-1.0	-51.06	307.72	1.50	-49.56
CC(C)N(C)C(=O)CCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888555	0	39	-1.0	-51.27	327.55	0.06	-51.21
O=C(CC1=CSC(Cl)=C1)[N-]S(=O)(=O)N1CCC1	REAL250004888556	0	27	-1.0	-47.58	279.20	0.82	-46.76
O=C([N-]S(=O)(=O)N1CCC1)C12CCC(F)(CC1)C2	REAL250004888557	0	34	-1.0	-50.89	287.37	1.12	-49.77
CC(CC(=O)[N-]S(=O)(=O)N1CCC1)CC(F)(F)F	REAL250004888558	0	32	-1.0	-49.83	284.67	0.63	-49.20
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888559	0	37	-1.0	-53.43	308.54	2.10	-51.33
O=C([N-]S(=O)(=O)N1CCC1)C1CCCC12CCC2	REAL250004888560	0	37	-1.0	-53.84	297.39	1.81	-52.03
CC1COC2=C(C(=O)[N-]S(=O)(=O)N3CCC3)C=CC=C21	REAL250004888561	0	35	-1.0	-63.80	305.57	2.10	-61.70
O=C([N-]S(=O)(=O)N1CCC1)C1=CN=C2CCOCC2=C1	REAL250004888562	0	34	-1.0	-51.85	298.72	-1.08	-52.93
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)N3CCC3)CN12	REAL250004888563	0	33	-1.0	-56.36	290.95	0.71	-55.65
CC12CC(CC(=O)[N-]S(=O)(=O)N3CCC3)(C1)CO2	REAL250004888564	0	35	-1.0	-52.55	294.86	-0.53	-53.08
O=C([N-]S(=O)(=O)N1CCC1)C1=CN=C2C=CC=CN12	REAL250004888565	0	30	-1.0	-58.74	274.19	1.24	-57.50
O=C([N-]S(=O)(=O)N1CCC1)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004888566	0	40	-1.0	-53.89	309.91	2.20	-51.69
O=C([N-]S(=O)(=O)N1CCC1)C1=NC=C2C=CSC2=C1	REAL250004888567	0	29	-1.0	-58.55	282.59	0.16	-58.39
O=C(CCC12CCC(CC1)C2)[N-]S(=O)(=O)N1CCC1	REAL250004888568	0	40	-1.0	-50.35	320.63	2.59	-47.76
O=C(CC12CC(C1)C(=O)NC2)[N-]S(=O)(=O)N1CCC1	REAL250004888569	0	35	-1.0	-50.67	295.22	-2.23	-52.90
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=C1C#N	REAL250004888570	0	30	-1.0	-46.85	284.98	-0.25	-47.10
O=C([N-]S(=O)(=O)N1CCC1)C(F)C1CCC1	REAL250004888571	0	30	-1.0	-49.40	262.25	0.34	-49.06
CC(C(=O)[N-]S(=O)(=O)N1CCC1)C1=CC=C(C#N)C=C1	REAL250004888572	0	34	-1.0	-48.82	309.93	2.18	-46.64
O=C([N-]S(=O)(=O)N1CCC1)C(F)C1CCOC1	REAL250004888573	0	31	-1.0	-47.14	270.07	-1.60	-48.74
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)N2CCC2)O1	REAL250004888574	0	37	-1.0	-55.95	306.79	0.96	-54.99
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C2SN=CC2=C1	REAL250004888575	0	29	-1.0	-48.73	281.41	0.86	-47.87
O=C([N-]S(=O)(=O)N1CCC1)C1CC2(CCC2)CO1	REAL250004888576	0	35	-1.0	-55.17	295.49	0.64	-54.53
O=C(CC1CCCCC1(F)F)[N-]S(=O)(=O)N1CCC1	REAL250004888577	0	36	-1.0	-49.47	301.99	1.59	-47.88
O=C([N-]S(=O)(=O)N1CCC1)C1CC2(CC(F)C2)C1	REAL250004888578	0	34	-1.0	-53.44	294.35	1.52	-51.92
O=C([N-]S(=O)(=O)N1CCC1)C1=CC2=CN=NN2C=C1	REAL250004888579	0	29	-1.0	-48.19	271.22	-0.75	-48.94
O=C([N-]S(=O)(=O)N1CCC1)C1CCCC2=NC=CC=C21	REAL250004888580	0	36	-1.0	-51.09	301.31	1.67	-49.42
CN1C=C(SCC(=O)[N-]S(=O)(=O)N2CCC2)C=N1	REAL250004888581	0	31	-1.0	-52.10	295.89	-0.44	-52.54
O=C(CC1CC2(CCC2)CO1)[N-]S(=O)(=O)N1CCC1	REAL250004888582	0	38	-1.0	-55.64	315.65	1.10	-54.54
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C(CCF)C=C1	REAL250004888583	0	33	-1.0	-54.15	299.27	2.26	-51.89
O=C([N-]S(=O)(=O)N1CCC1)C1CC2=CSC=C2C1	REAL250004888584	0	31	-1.0	-49.85	284.65	1.27	-48.58
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)N3CCC3)C=CC2=N1	REAL250004888585	0	33	-1.0	-49.45	298.06	1.84	-47.61
CC1=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=C2C=CNC2=N1	REAL250004888586	0	32	-1.0	-60.16	291.79	-0.42	-60.58
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004888587	0	42	-1.0	-51.41	312.42	1.99	-49.42
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004888588	0	42	-1.0	-53.16	323.71	2.39	-50.77
COC1=CN=NC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888589	0	29	-1.0	-54.62	270.45	-3.04	-57.66
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888590	0	30	-1.0	-50.46	276.16	0.61	-49.85
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888591	0	34	-1.0	-48.00	289.48	-2.75	-50.75
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888592	0	36	-1.0	-52.33	298.53	1.33	-51.00
CC1(C)CC(CC(=O)[N-]S(=O)(=O)N2CCC2)CO1	REAL250004888593	0	37	-1.0	-51.07	308.30	-0.17	-51.24
O=C(CC1CCC(=O)NC1=O)[N-]S(=O)(=O)N1CCC1	REAL250004888594	0	33	-1.0	-60.99	288.93	-1.77	-62.76
O=C([N-]S(=O)(=O)N1CCC1)C1CCCCC(=O)C1	REAL250004888595	0	35	-1.0	-53.30	291.20	0.45	-52.85
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888596	0	32	-1.0	-48.89	289.83	-1.35	-50.24
O=C([N-]S(=O)(=O)N1CCC1)C1CCC2(CCC2)O1	REAL250004888597	0	35	-1.0	-56.48	296.43	0.83	-55.65
CC1CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004888598	0	39	-1.0	-51.21	305.31	1.89	-49.32
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=C2CCC2=C1	REAL250004888599	0	31	-1.0	-57.61	277.48	2.05	-55.56
O=C([N-]S(=O)(=O)N1CCC1)[C@@H]1C[C@@H]1C(F)F	REAL250004888600	0	27	-1.0	-49.90	249.70	0.04	-49.86
CC(C(=O)[N-]S(=O)(=O)N1CCC1)N1C=CC(C2CC2)=N1	REAL250004888601	0	37	-1.0	-48.77	321.46	1.11	-47.66
O=C([N-]S(=O)(=O)N1CCC1)C1=NC2=NC=CN2C=C1	REAL250004888602	0	29	-1.0	-61.16	272.20	1.67	-59.49
COC(=O)C1CCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888603	0	36	-1.0	-57.94	309.82	0.78	-57.16
CC1=NNC(C(=O)[N-]S(=O)(=O)N2CCC2)=C1Cl	REAL250004888604	0	27	-1.0	-47.33	267.77	-1.94	-49.27
O=C([N-]S(=O)(=O)N1CCC1)C1(C2=NC=CC=C2F)CC1	REAL250004888605	0	33	-1.0	-59.70	304.28	0.80	-58.90
N#CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CC(=O)C1	REAL250004888606	0	27	-1.0	-48.58	260.98	-1.18	-49.76
CC12CC(C(=O)[N-]S(=O)(=O)N3CCC3)(C1)CCO2	REAL250004888607	0	35	-1.0	-51.18	290.77	-0.60	-51.78
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888608	0	33	-1.0	-51.58	288.18	0.35	-51.23
O=C([N-]S(=O)(=O)N1CCC1)C1=CN(CC(F)F)N=C1	REAL250004888609	0	30	-1.0	-53.00	287.55	-0.46	-53.46
CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CCCCNC1=O	REAL250004888610	0	37	-1.0	-64.00	299.80	-2.27	-66.27
O=C([N-]S(=O)(=O)N1CCC1)C1CC(C2CCC2)C1	REAL250004888611	0	37	-1.0	-53.18	308.17	2.27	-50.91
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888612	0	33	-1.0	-55.25	308.35	2.38	-52.87
O=C([N-]S(=O)(=O)N1CCC1)C1CCCC2(CCC2)C1	REAL250004888613	0	40	-1.0	-52.73	318.19	2.47	-50.26
CC1(C(=O)[N-]S(=O)(=O)N2CCC2)C=CCCC1	REAL250004888614	0	34	-1.0	-51.78	282.40	1.18	-50.60
O=C([N-]S(=O)(=O)N1CCC1)C1=CC=CC2=C1COC2	REAL250004888615	0	32	-1.0	-55.86	283.27	-0.03	-55.89
CC1CC(C(=O)[N-]S(=O)(=O)N2CCC2)CCS1	REAL250004888616	0	34	-1.0	-48.71	294.54	1.26	-47.45
O=C([N-]S(=O)(=O)N1CCC1)C1=NN2CC3(CC3)CC2=C1	REAL250004888617	0	35	-1.0	-62.07	309.40	0.48	-61.59
O=C([N-]S(=O)(=O)N1CCC1)C1(C2CCC2)CC1	REAL250004888618	0	34	-1.0	-54.22	284.77	1.55	-52.67
O=C([N-]S(=O)(=O)N1CCC1)C1(C2=CC=NC=C2)CC1	REAL250004888619	0	33	-1.0	-51.77	288.50	1.31	-50.46
COC12CCC(C(=O)[N-]S(=O)(=O)N3CCC3)(CC1)C2	REAL250004888620	0	38	-1.0	-53.34	311.99	-0.12	-53.46
CC(C)(F)CCC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888621	0	32	-1.0	-49.86	277.67	0.37	-49.49
O=C(CC1=CC=C2OC=NC2=C1)[N-]S(=O)(=O)N1CCC1	REAL250004888622	0	32	-1.0	-55.52	293.91	-1.84	-57.36
COC1CC(CCC(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888623	0	37	-1.0	-50.42	315.26	0.10	-50.32
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)N2C=CC=CC2=N1	REAL250004888624	0	33	-1.0	-58.97	292.10	1.86	-57.11
CC(C)CC1=NC=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=N1	REAL250004888625	0	37	-1.0	-53.25	323.19	0.53	-52.72
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)N2CCC2)=NO1	REAL250004888626	0	32	-1.0	-56.17	287.30	0.04	-56.13
O=C([N-]S(=O)(=O)N1CCC1)C1=NNC=C1C1CCC1	REAL250004888627	0	34	-1.0	-61.65	295.32	-0.35	-62.00
O=C([N-]S(=O)(=O)N1CCC1)C1=C(C2CCC2)C=NN1	REAL250004888627	1	34	-1.0	-50.78	295.51	-0.37	-51.15
CC1CC(C)(C(=O)[N-]S(=O)(=O)N2CCC2)CC(C)O1	REAL250004888628	0	40	-1.0	-52.50	321.59	0.33	-52.17
O=C([N-]S(=O)(=O)N1CCC1)[C@]12COC[C@H]1C2(F)F	REAL250004888629	0	29	-1.0	-50.37	269.83	-1.62	-51.99
O=C(CC1=C2NC=CC=C2N=C1)[N-]S(=O)(=O)N1CCC1	REAL250004888630	0	33	-1.0	-67.60	298.55	-0.56	-68.16
COCC(C)(O)CC(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888631	0	34	-1.0	-47.45	289.23	-2.78	-50.23
CCC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=CS1	REAL250004888632	0	30	-1.0	-53.70	279.39	1.06	-52.64
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888633	0	36	0.0	-58.88	297.35	0.73	-58.15
CCCCN1C=C(C(=O)[N-]S(=O)(=O)N2CCC2)N=N1	REAL250004888634	0	35	-1.0	-54.86	313.73	-0.74	-55.60
COC(=O)[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)N2CCC2)C1(C)C	REAL250004888635	0	36	-1.0	-61.08	309.25	0.81	-60.27
CCCC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=NN1C	REAL250004888636	0	36	-1.0	-61.38	316.52	0.33	-61.05
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)N2CCC2)=C1	REAL250004888637	0	36	-1.0	-49.99	313.61	0.93	-49.06
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)N2CCC2)CC1	REAL250004888638	0	42	0.0	-55.33	321.05	1.66	-53.67
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=NO1	REAL250004888639	0	35	-1.0	-54.88	310.04	0.74	-54.14
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888640	0	33	-1.0	-56.05	297.89	0.84	-55.21
CC1=[NH+]C=C2C=CC(C(=O)[N-]S(=O)(=O)N3CCC3)=CN21	REAL250004888641	0	34	0.0	-57.18	301.66	2.35	-54.83
CC1=NC=C2C=CC(C(=O)[N-]S(=O)(=O)N3CCC3)=CN21	REAL250004888641	1	33	-1.0	-50.37	298.22	1.90	-48.47
O=C([N-]S(=O)(=O)N1CCC1)C1=CN=C2COCCC2=C1	REAL250004888642	0	34	-1.0	-51.72	298.73	-1.07	-52.79
O=C([N-]S(=O)(=O)N1CCC1)C(F)C1CCOCC1	REAL250004888643	0	34	-1.0	-49.76	292.11	-0.92	-50.68
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888644	0	32	-1.0	-51.03	276.01	0.11	-50.92
N#CC1(C(=O)[N-]S(=O)(=O)N2CCC2)CC2CC2C1	REAL250004888645	0	32	-1.0	-47.70	279.38	0.68	-47.02
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888646	0	38	-1.0	-49.52	315.09	0.36	-49.16
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888647	0	34	-1.0	-48.02	290.39	-2.88	-50.90
O=C([N-]S(=O)(=O)N1CCC1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004888648	0	32	-1.0	-51.66	279.47	-2.74	-54.40
CC1=C(C(N)=O)C=CC=C1C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888649	0	34	-1.0	-62.14	294.45	-1.84	-63.98
CC1CC(CC(=O)[N-]S(=O)(=O)N2CCC2)C(C)O1	REAL250004888650	0	37	-1.0	-48.30	302.58	-0.28	-48.58
O=C([N-]S(=O)(=O)N1CCC1)C1=COC(Cl)=C1	REAL250004888651	0	24	-1.0	-49.47	249.60	-0.82	-50.29
O=C([N-]S(=O)(=O)N1CCC1)C1=C2C=CC=CC2=NS1	REAL250004888652	0	29	-1.0	-53.97	279.57	0.52	-53.45
CC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)SC(F)=C1	REAL250004888653	0	27	-1.0	-47.67	264.30	0.40	-47.27
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)N2CCC2)[C@@H]1C(F)F	REAL250004888654	0	33	-1.0	-48.97	282.06	0.90	-48.07
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)N3CCC3)C=CC=C21	REAL250004888655	0	32	-1.0	-71.66	292.58	-0.68	-72.34
O=C([N-]S(=O)(=O)N1CCC1)C1=CC(C2CC2)=CC=N1	REAL250004888656	0	33	-1.0	-58.31	295.10	0.87	-57.44
COC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(C)=N1	REAL250004888657	0	32	-1.0	-46.19	288.27	-3.99	-50.18
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888658	0	35	-1.0	-49.62	304.96	0.77	-48.85
O=C([N-]S(=O)(=O)N1CCC1)C1C2C3CC1CC32	REAL250004888659	0	32	-1.0	-53.98	271.00	1.29	-52.69
O=C([N-]S(=O)(=O)N1CCC1)C1CC(N2C=CN=C2)C1	REAL250004888660	0	34	-1.0	-49.72	297.13	1.55	-48.17
O=C([N-]S(=O)(=O)N1CCC1)C1CCCN2C=NN=C12	REAL250004888661	0	33	-1.0	-62.61	286.66	1.38	-61.23
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCC2)=CN1C	REAL250004888662	0	31	-1.0	-62.18	278.16	0.65	-61.53
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCC2)C(F)=C1	REAL250004888663	0	33	-1.0	-58.41	297.24	2.20	-56.21
CCOC1=C(C(=O)[N-]S(=O)(=O)N2CCC2)C=CS1	REAL250004888664	0	31	-1.0	-61.29	292.73	0.95	-60.34
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888665	0	39	0.0	-44.42	304.73	1.46	-42.96
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888665	1	39	0.0	-53.50	310.94	1.26	-52.24
O=C([N-]S(=O)(=O)N1CCC1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004888666	0	34	-1.0	-53.34	300.08	2.63	-50.71
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N1CCC1	REAL250004888667	0	37	-1.0	-54.50	314.87	3.02	-51.48
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888668	0	42	0.0	-53.48	332.46	2.01	-51.47
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N2CCC2)C1	REAL250004888668	1	42	0.0	-53.45	332.47	2.01	-51.44
O=C([N-]S(=O)(=O)N1CCC1)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004888669	0	33	-1.0	-52.40	289.19	2.16	-50.24
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1=CC=CO1	REAL250004888670	0	32	-1.0	-53.86	290.52	3.55	-50.31
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1CC1	REAL250004888671	0	32	-1.0	-51.03	280.99	4.04	-46.99
CC(C)CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888672	0	37	-1.0	-49.18	308.44	4.59	-44.59
CCCCCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888673	0	40	-1.0	-49.44	334.71	5.58	-43.86
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1=COC=C1	REAL250004888674	0	32	-1.0	-54.63	290.84	3.54	-51.09
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1CCC1	REAL250004888675	0	35	-1.0	-51.08	297.18	4.54	-46.54
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1CCCC1	REAL250004888676	0	38	-1.0	-51.07	313.28	5.12	-45.95
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888677	0	40	-1.0	-47.91	323.41	5.05	-42.86
CCOCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888678	0	35	-1.0	-52.21	304.79	3.47	-48.74
CC(C)=CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888679	0	35	-1.0	-51.67	299.70	4.51	-47.16
CC(C)CCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888680	0	40	-1.0	-49.71	330.79	5.32	-44.39
CSC(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888681	0	35	-1.0	-51.81	311.83	4.26	-47.55
COCCCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888682	0	38	-1.0	-51.21	325.39	3.09	-48.12
CCOC(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888683	0	38	-1.0	-52.99	325.02	4.18	-48.81
CC1CC1C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888684	0	35	-1.0	-51.67	302.11	4.71	-46.96
CCC(CC)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888685	0	40	-1.0	-49.40	324.75	5.83	-43.57
CSCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888686	0	32	-1.0	-50.46	293.28	3.68	-46.78
CCC(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888687	0	37	-1.0	-50.26	308.89	4.55	-45.71
CSCCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888688	0	35	-1.0	-47.34	314.95	4.49	-42.85
CC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888689	0	37	-1.0	-50.56	310.65	4.46	-46.10
CC(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888690	0	34	-1.0	-49.63	290.77	3.92	-45.71
CCCCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888691	0	37	-1.0	-49.60	313.22	4.80	-44.80
CCCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888692	0	34	-1.0	-49.37	291.72	4.02	-45.35
O=C(CC1CC1)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888693	0	35	-1.0	-50.04	301.40	4.79	-45.25
COC(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888694	0	35	-1.0	-52.46	303.16	3.22	-49.24
COC(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888695	0	35	-1.0	-52.46	303.16	3.22	-49.24
CC(C)OCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888696	0	38	-1.0	-52.54	325.07	4.21	-48.33
CCCOCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888697	0	38	-1.0	-52.03	326.29	4.27	-47.76
CCC(OC)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888698	0	38	-1.0	-51.43	324.31	4.06	-47.37
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888699	0	40	-1.0	-51.47	324.88	4.95	-46.52
COC(C)CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888700	0	38	-1.0	-51.48	323.03	3.80	-47.68
CCC=C(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888701	0	38	-1.0	-53.00	320.61	5.37	-47.63
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1=COC=N1	REAL250004888702	0	31	-1.0	-54.75	285.36	0.07	-54.68
COCC(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888703	0	38	-1.0	-47.79	323.60	3.01	-44.78
C=CCOCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888704	0	36	-1.0	-52.41	317.70	4.05	-48.36
C=CCCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888705	0	35	-1.0	-49.18	304.53	4.58	-44.60
O=C(CCC1CC1)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888706	0	38	-1.0	-49.65	323.33	5.59	-44.06
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888707	0	40	-1.0	-49.62	324.79	5.08	-44.54
COC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888708	0	38	-1.0	-53.90	316.67	3.66	-50.24
CCCC(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888709	0	40	-1.0	-50.52	330.39	5.31	-45.21
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1CC=CC1	REAL250004888710	0	36	-1.0	-50.04	305.99	5.04	-45.00
O=C(CC1CCC1)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888711	0	38	-1.0	-50.37	318.12	5.32	-45.05
CCC=CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888712	0	35	-1.0	-51.87	304.89	4.63	-47.24
CCC1(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)CC1	REAL250004888713	0	38	-1.0	-52.81	323.26	5.24	-47.57
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1=COCC1	REAL250004888714	0	34	-1.0	-52.06	298.22	3.11	-48.95
CC(C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1CC1	REAL250004888715	0	38	-1.0	-50.86	320.32	5.34	-45.52
CCOCCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888716	0	38	-1.0	-47.56	325.75	3.29	-44.27
CC1(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)CCC1	REAL250004888717	0	38	-1.0	-52.11	315.72	5.08	-47.03
C=CCCCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888718	0	38	-1.0	-49.47	326.03	5.36	-44.11
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1=CCCC1	REAL250004888719	0	36	-1.0	-53.67	308.26	5.16	-48.51
O=C(C=C1CCC1)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888720	0	36	-1.0	-53.43	309.64	5.23	-48.20
CC=C(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888721	0	35	-1.0	-53.05	300.65	4.63	-48.42
CC1CC(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)C1	REAL250004888722	0	38	-1.0	-50.97	316.94	5.14	-45.83
CC1(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)CC1	REAL250004888723	0	35	-1.0	-51.75	300.68	4.71	-47.04
CSC=CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888724	0	33	-1.0	-50.78	305.87	4.16	-46.62
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888725	0	38	-1.0	-51.02	317.34	5.19	-45.83
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888726	0	38	-1.0	-50.98	317.34	5.19	-45.79
CC1(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)COC1	REAL250004888727	0	36	-1.0	-47.42	307.64	2.37	-45.05
CC(=O)NCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888728	0	35	-1.0	-47.30	308.59	0.95	-46.35
C#CCCCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888729	0	36	-1.0	-51.07	319.00	5.32	-45.75
CC1(CC(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)CC1	REAL250004888730	0	38	-1.0	-49.72	321.41	5.27	-44.45
CCC(C)CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888731	0	40	-1.0	-49.32	326.67	5.25	-44.07
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888732	0	35	-1.0	-51.71	302.37	4.72	-46.99
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888733	0	37	-1.0	-47.63	312.70	4.61	-43.02
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888734	0	35	-1.0	-51.70	302.11	4.71	-46.99
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1(F)CCC1	REAL250004888735	0	35	-1.0	-49.38	303.66	4.57	-44.81
CCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888736	0	31	-1.0	-49.00	270.22	3.25	-45.75
CC=C(CC)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888737	0	38	-1.0	-53.33	321.62	5.32	-48.01
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888738	0	38	-1.0	-51.91	323.78	5.48	-46.43
CCC(C)=CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888739	0	38	-1.0	-51.47	321.23	5.28	-46.19
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888740	0	38	-1.0	-50.26	319.41	4.86	-45.40
CCC1CC1C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888741	0	38	-1.0	-51.09	318.04	5.42	-45.67
N#CCCCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888742	0	35	-1.0	-53.16	312.57	4.54	-48.62
CC1CC1CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888743	0	38	-1.0	-50.24	322.78	5.46	-44.78
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1CC12CC2	REAL250004888744	0	36	-1.0	-52.17	313.43	5.51	-46.66
CC1(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)CC1F	REAL250004888745	0	35	-1.0	-55.89	305.13	4.81	-51.08
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1(F)CC1	REAL250004888746	0	32	-1.0	-48.92	287.65	4.09	-44.83
COC1(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)CC1	REAL250004888747	0	36	-1.0	-50.90	313.18	2.94	-47.96
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1(CF)CC1	REAL250004888748	0	35	-1.0	-54.26	304.88	5.11	-49.15
CCCC=CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888749	0	38	-1.0	-51.62	326.39	5.41	-46.21
CC(CF)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888750	0	34	-1.0	-44.85	296.56	4.03	-40.82
COCC=CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888751	0	36	-1.0	-52.83	317.16	2.91	-49.92
O=C(COC1CC1)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888752	0	36	-1.0	-53.10	315.42	4.26	-48.84
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1CCC1F	REAL250004888753	0	35	-1.0	-55.15	302.97	4.58	-50.57
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)[C@@H]1C[C@H]1CF	REAL250004888754	0	35	-1.0	-53.79	309.03	4.86	-48.93
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888755	0	37	-1.0	-45.37	315.65	4.54	-40.83
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888756	0	33	-1.0	-45.77	301.99	4.46	-41.31
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888757	0	33	-1.0	-58.45	297.96	4.30	-54.15
C=C(C)CCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888758	0	38	-1.0	-49.23	325.88	5.23	-44.00
CC(C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1)=C1CC1	REAL250004888759	0	36	-1.0	-53.53	315.36	5.59	-47.94
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1CC(F)C1	REAL250004888760	0	35	-1.0	-47.92	303.81	4.63	-43.29
CCC(F)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888761	0	34	-1.0	-48.50	298.19	4.07	-44.43
NC(=O)CCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888762	0	35	-1.0	-50.16	307.90	0.08	-50.08
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1CC1F	REAL250004888763	0	32	-1.0	-46.30	287.53	4.13	-42.17
O=C(C=CC1CC1)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888764	0	36	-1.0	-52.16	315.78	5.45	-46.71
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888765	0	35	-1.0	-51.71	302.37	4.72	-46.99
CCSCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888766	0	35	-1.0	-50.79	314.75	4.58	-46.21
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888767	0	35	-1.0	-52.51	303.41	3.23	-49.28
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)[C@H]1C	REAL250004888768	0	38	-1.0	-50.63	313.18	5.37	-45.26
C#CCOCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888769	0	34	-1.0	-54.16	310.58	4.01	-50.15
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004888770	0	34	-1.0	-52.79	303.85	5.16	-47.63
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)[C@H]1CC(=O)N1	REAL250004888771	0	33	-1.0	-48.90	294.85	-0.16	-49.06
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004888772	0	28	-1.0	-55.86	279.50	2.40	-53.46
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004888773	0	28	-1.0	-52.66	269.97	2.88	-49.78
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)CC(C)C)=C1	REAL250004888774	0	33	-1.0	-50.64	297.67	3.47	-47.17
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004888775	0	28	-1.0	-55.72	279.82	2.39	-53.33
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004888776	0	31	-1.0	-52.48	286.16	3.39	-49.09
CCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004888777	0	31	-1.0	-53.55	294.02	2.45	-51.10
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004888778	0	31	-1.0	-53.23	289.14	3.41	-49.82
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004888779	0	31	-1.0	-53.16	291.34	3.55	-49.61
CSCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004888780	0	28	-1.0	-52.06	282.51	2.53	-49.53
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004888781	0	33	-1.0	-51.69	298.12	3.41	-48.28
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004888782	0	33	-1.0	-51.89	299.88	3.30	-48.59
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004888783	0	30	-1.0	-51.14	279.99	2.77	-48.37
CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004888784	0	33	-1.0	-51.10	302.44	3.64	-47.46
CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004888785	0	30	-1.0	-50.81	280.94	2.86	-47.95
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004888786	0	31	-1.0	-51.38	290.38	3.64	-47.74
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004888787	0	31	-1.0	-53.63	292.39	2.20	-51.43
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004888788	0	31	-1.0	-53.63	292.39	2.20	-51.43
C=CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004888789	0	31	-1.0	-50.71	293.76	3.42	-47.29
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004888790	0	32	-1.0	-51.92	295.02	3.89	-48.03
CCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004888791	0	31	-1.0	-53.54	294.12	3.47	-50.07
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004888792	0	32	-1.0	-55.09	297.48	3.99	-51.10
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004888793	0	32	-1.0	-55.06	298.62	4.11	-50.95
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004888794	0	31	-1.0	-54.39	289.88	3.47	-50.92
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004888795	0	31	-1.0	-53.01	289.67	3.56	-49.45
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004888796	0	32	-1.0	-52.50	308.22	4.16	-48.34
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004888797	0	31	-1.0	-53.18	291.34	3.55	-49.63
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004888798	0	31	-1.0	-53.12	291.33	3.57	-49.55
CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004888799	0	27	-1.0	-50.62	259.45	2.10	-48.52
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004888800	0	32	-1.0	-53.63	302.41	4.35	-49.28
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004888801	0	28	-1.0	-51.09	276.62	2.94	-48.15
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C(C)CF)=C1	REAL250004888802	0	30	-1.0	-46.34	285.97	2.89	-43.45
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1	REAL250004888803	0	29	-1.0	-47.28	290.96	3.30	-43.98
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1	REAL250004888804	0	29	-1.0	-59.67	286.94	3.18	-56.49
CC(C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl)=C1CC1	REAL250004888805	0	32	-1.0	-54.90	304.34	4.43	-50.47
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004888806	0	30	-1.0	-49.82	287.41	2.92	-46.90
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C2CC2F)=C1	REAL250004888807	0	28	-1.0	-56.71	276.17	2.94	-53.77
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1	REAL250004888808	0	32	-1.0	-53.81	305.01	4.29	-49.52
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004888809	0	31	-1.0	-53.18	291.34	3.55	-49.63
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004888810	0	31	-1.0	-53.64	292.39	2.19	-51.45
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004888811	0	30	-1.0	-54.24	292.84	4.05	-50.19
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004888812	0	32	-1.0	-55.21	299.96	0.45	-54.76
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1CC1	REAL250004888813	0	32	-1.0	-52.63	290.43	0.95	-51.68
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004888814	0	37	-1.0	-48.91	318.23	1.54	-47.37
CCCCCC(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888815	0	40	-1.0	-48.97	344.49	2.51	-46.46
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004888816	0	32	-1.0	-53.25	300.37	0.47	-52.78
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004888817	0	35	-1.0	-53.08	306.09	1.42	-51.66
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004888818	0	38	-1.0	-52.81	322.96	2.05	-50.76
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004888819	0	40	-1.0	-47.94	333.19	2.06	-45.88
CCOCC(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888820	0	35	-1.0	-51.41	314.57	0.52	-50.89
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004888821	0	35	-1.0	-51.73	309.49	1.49	-50.24
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004888822	0	40	-1.0	-49.27	340.56	2.25	-47.02
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(C)SC	REAL250004888823	0	35	-1.0	-51.13	321.61	1.20	-49.93
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CCCOC	REAL250004888824	0	38	-1.0	-50.35	335.17	0.02	-50.33
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(C)OCC	REAL250004888825	0	38	-1.0	-51.97	334.79	1.22	-50.75
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004888826	0	35	-1.0	-51.31	311.89	1.63	-49.68
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(CC)CC	REAL250004888827	0	40	-1.0	-48.15	331.64	2.61	-45.54
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CSC	REAL250004888828	0	32	-1.0	-50.01	303.06	0.60	-49.41
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(C)CC	REAL250004888829	0	37	-1.0	-49.71	318.67	1.48	-48.23
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CCSC	REAL250004888830	0	35	-1.0	-47.43	324.73	1.42	-46.01
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004888831	0	37	-1.0	-52.87	320.94	1.32	-51.55
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(C)C	REAL250004888832	0	34	-1.0	-49.11	300.55	0.85	-48.26
CCCCC(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888833	0	37	-1.0	-49.12	322.99	1.73	-47.39
CCCC(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888834	0	34	-1.0	-49.01	301.50	0.95	-48.06
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004888835	0	35	-1.0	-51.76	310.84	1.69	-50.07
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004888836	0	35	-1.0	-51.51	312.94	0.25	-51.26
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004888837	0	35	-1.0	-51.51	312.94	0.25	-51.26
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004888838	0	38	-1.0	-51.80	334.84	1.28	-50.52
CCCOCC(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888839	0	38	-1.0	-51.29	336.07	1.33	-49.96
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(CC)OC	REAL250004888840	0	38	-1.0	-50.50	334.27	1.08	-49.42
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CC	REAL250004888841	0	40	-1.0	-50.68	334.65	1.87	-48.81
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004888842	0	38	-1.0	-51.14	332.81	0.81	-50.33
CCC=C(C)C(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888843	0	38	-1.0	-52.16	331.01	2.38	-49.78
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004888844	0	31	-1.0	-56.08	294.79	-3.04	-59.12
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(C)COC	REAL250004888845	0	38	-1.0	-47.54	333.38	-0.06	-47.60
C=CCOCC(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888846	0	36	-1.0	-51.63	327.48	1.09	-50.54
C=CCCC(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888847	0	35	-1.0	-48.84	314.31	1.51	-47.33
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004888848	0	38	-1.0	-49.16	333.11	2.51	-46.65
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004888849	0	40	-1.0	-49.27	334.56	2.04	-47.23
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004888850	0	38	-1.0	-52.58	326.45	0.71	-51.87
CCCC(C)C(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888851	0	40	-1.0	-49.79	340.16	2.25	-47.54
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004888852	0	36	-1.0	-52.10	315.44	1.94	-50.16
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004888853	0	38	-1.0	-49.98	327.91	2.25	-47.73
CCC=CC(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888854	0	35	-1.0	-51.63	314.67	1.55	-50.08
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1(CC)CC1	REAL250004888855	0	38	-1.0	-52.18	332.73	2.18	-50.00
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004888856	0	34	-1.0	-51.64	307.76	0.05	-51.59
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004888857	0	38	-1.0	-51.79	330.40	2.28	-49.51
CCOCCC(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888858	0	38	-1.0	-47.56	335.52	0.22	-47.34
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004888859	0	38	-1.0	-53.86	325.26	1.98	-51.88
C=CCCCC(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888860	0	38	-1.0	-48.97	335.81	2.29	-46.68
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004888861	0	36	-1.0	-55.15	317.94	2.05	-53.10
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004888862	0	36	-1.0	-54.88	319.07	2.16	-52.72
CC=C(C)C(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888863	0	35	-1.0	-52.40	310.43	1.55	-50.85
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004888864	0	38	-1.0	-50.58	326.46	2.07	-48.51
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004888865	0	35	-1.0	-53.45	310.12	1.62	-51.83
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C=CSC	REAL250004888866	0	33	-1.0	-51.04	315.65	1.09	-49.95
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004888867	0	38	-1.0	-52.71	327.02	2.16	-50.55
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004888868	0	38	-1.0	-52.68	327.02	2.16	-50.52
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004888869	0	36	-1.0	-46.65	317.24	-0.71	-47.36
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004888870	0	35	-1.0	-48.24	318.68	-2.15	-50.39
C#CCCCC(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888871	0	36	-1.0	-50.34	328.77	2.25	-48.09
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004888872	0	38	-1.0	-51.47	330.83	2.20	-49.27
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CC(C)CC	REAL250004888873	0	40	-1.0	-48.97	336.45	2.22	-46.75
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004888874	0	35	-1.0	-53.28	311.79	1.63	-51.65
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004888875	0	37	-1.0	-47.56	322.48	1.58	-45.98
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004888876	0	35	-1.0	-53.22	311.79	1.63	-51.59
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004888877	0	35	-1.0	-50.94	313.05	1.48	-49.46
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CC	REAL250004888878	0	31	-1.0	-48.64	280.00	0.18	-48.46
CC=C(CC)C(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888879	0	38	-1.0	-52.61	331.41	2.24	-50.37
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC	REAL250004888880	0	38	-1.0	-53.83	333.81	2.35	-51.48
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C=C(C)CC	REAL250004888881	0	38	-1.0	-51.47	331.16	2.25	-49.22
C=CC(C)(C)C(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888882	0	38	-1.0	-49.60	329.19	1.78	-47.82
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1CC1CC	REAL250004888883	0	38	-1.0	-50.82	327.83	2.40	-48.42
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004888884	0	35	-1.0	-51.87	322.32	1.47	-50.40
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004888885	0	38	-1.0	-49.83	332.31	2.41	-47.42
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004888886	0	36	-1.0	-53.72	322.87	2.41	-51.31
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004888887	0	35	-1.0	-54.75	314.90	1.74	-53.01
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004888888	0	32	-1.0	-50.41	297.08	1.01	-49.40
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004888889	0	36	-1.0	-51.38	320.49	0.18	-51.20
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004888890	0	35	-1.0	-47.01	314.93	1.71	-45.30
CCCC=CC(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888891	0	38	-1.0	-51.41	336.17	2.34	-49.07
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004888892	0	34	-1.0	-44.80	306.52	0.96	-43.84
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C=CCOC	REAL250004888893	0	36	-1.0	-52.25	326.94	-0.17	-52.42
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004888894	0	36	-1.0	-52.25	324.94	1.31	-50.94
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004888895	0	35	-1.0	-49.67	313.36	1.56	-48.11
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004888896	0	35	-1.0	-55.96	319.05	1.73	-54.23
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004888897	0	37	-1.0	-44.95	325.42	1.47	-43.48
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004888898	0	33	-1.0	-48.63	312.02	1.34	-47.29
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004888899	0	33	-1.0	-60.92	307.41	1.24	-59.68
C=C(C)CCC(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888900	0	38	-1.0	-49.01	335.92	2.17	-46.84
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004888901	0	36	-1.0	-55.10	324.80	2.47	-52.63
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004888902	0	35	-1.0	-50.39	313.37	1.57	-48.82
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C(F)CC	REAL250004888903	0	34	-1.0	-48.18	307.97	0.99	-47.19
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004888904	0	35	-1.0	-51.05	317.68	-2.99	-54.04
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004888905	0	32	-1.0	-46.77	297.31	1.05	-45.72
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004888906	0	36	-1.0	-51.98	325.56	2.36	-49.62
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004888907	0	35	-1.0	-53.28	311.79	1.63	-51.65
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)CSCC	REAL250004888908	0	35	-1.0	-50.31	324.53	1.50	-48.81
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004888909	0	35	-1.0	-51.49	312.94	0.27	-51.22
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004888910	0	38	-1.0	-50.12	320.17	2.17	-47.95
C#CCOCC(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888911	0	34	-1.0	-53.25	320.36	1.05	-52.20
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)CC(=O)OCC	REAL250004888912	0	34	-1.0	-54.70	313.29	2.11	-52.59
CCOC(=O)CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004888913	0	33	-1.0	-51.19	304.84	-3.13	-54.32
O=C([N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1)C1CC1	REAL250004888914	0	30	-1.0	-58.88	278.29	1.87	-57.01
CC(C)CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888915	0	35	-1.0	-57.16	305.22	2.49	-54.67
O=C([N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1)C1CCC1	REAL250004888916	0	33	-1.0	-59.36	293.15	2.39	-56.97
CCOCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888917	0	33	-1.0	-59.61	301.58	1.47	-58.14
CC(C)=CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888918	0	33	-1.0	-59.91	296.49	2.43	-57.48
CC1CC1C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888919	0	33	-1.0	-59.56	298.89	2.58	-56.98
CSCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888920	0	30	-1.0	-58.01	290.06	1.55	-56.46
CCC(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888921	0	35	-1.0	-58.07	305.67	2.42	-55.65
CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888922	0	26	-1.0	-56.67	246.71	0.31	-56.36
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888923	0	35	-1.0	-58.37	307.43	2.32	-56.05
CC(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888924	0	32	-1.0	-57.51	287.55	1.79	-55.72
CCCCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888925	0	35	-1.0	-57.39	310.00	2.67	-54.72
CCCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888926	0	32	-1.0	-57.19	288.50	1.89	-55.30
O=C(CC1CC1)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888927	0	33	-1.0	-57.73	297.94	2.66	-55.07
COC(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888928	0	33	-1.0	-59.78	299.94	1.20	-58.58
COC(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888929	0	33	-1.0	-59.78	299.94	1.20	-58.58
C=CCCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888930	0	33	-1.0	-57.02	301.31	2.45	-54.57
CCC=CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888931	0	33	-1.0	-59.85	301.68	2.50	-57.35
CC=C(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888932	0	33	-1.0	-60.90	297.43	2.50	-58.40
CC1(C(=O)[N-]S(=O)(=O)C2=NC3=CC=CC=C3C=C2)CC1	REAL250004888933	0	33	-1.0	-59.73	297.22	2.58	-57.15
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888934	0	33	-1.0	-59.59	298.90	2.58	-57.01
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888935	0	33	-1.0	-59.61	298.89	2.58	-57.03
CCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888936	0	29	-1.0	-56.93	267.00	1.12	-55.81
O=C([N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1)C1(F)CC1	REAL250004888937	0	30	-1.0	-57.82	284.96	1.91	-55.91
CC(CF)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888938	0	32	-1.0	-52.55	293.34	1.90	-50.65
CCC(F)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888939	0	32	-1.0	-56.39	294.97	1.93	-54.46
O=C([N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1)C1CC1F	REAL250004888940	0	30	-1.0	-62.95	283.73	1.96	-60.99
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888941	0	33	-1.0	-59.59	298.90	2.58	-57.01
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004888942	0	33	-1.0	-59.77	299.94	1.21	-58.56
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CCOCC1	REAL250004888943	0	39	-1.0	-51.02	319.48	0.31	-50.71
O=C([N-]S(=O)(=O)CCC1CCCO1)C1=CC=CN=C1	REAL250004888944	0	34	-1.0	-51.98	298.86	0.81	-51.17
O=C([N-]S(=O)(=O)CCC1CCCO1)C1=CC=CO1	REAL250004888945	0	32	-1.0	-54.40	286.30	0.49	-53.91
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888946	0	36	-1.0	-54.24	318.83	1.86	-52.38
O=C([N-]S(=O)(=O)CCC1CCCO1)C1=CC=CC=C1	REAL250004888947	0	35	-1.0	-55.25	303.89	2.58	-52.67
CC(C)CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888948	0	37	-1.0	-49.41	304.47	1.51	-47.90
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CCCCC1	REAL250004888949	0	41	-1.0	-51.43	328.42	2.73	-48.70
CCCCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888950	0	40	-1.0	-49.66	330.75	2.51	-47.15
O=C([N-]S(=O)(=O)CCC1CCCO1)C1=CSC=C1	REAL250004888951	0	32	-1.0	-54.00	295.05	1.45	-52.55
CC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C=CO1	REAL250004888952	0	35	-1.0	-53.63	304.62	1.24	-52.39
O=C(CC1C=CCC1)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888953	0	39	-1.0	-51.95	321.61	2.69	-49.26
O=C([N-]S(=O)(=O)CCC1CCCO1)C1=COC=C1	REAL250004888954	0	32	-1.0	-54.84	286.62	0.48	-54.36
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CCC1	REAL250004888955	0	35	-1.0	-51.22	292.98	1.47	-49.75
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CCCC1	REAL250004888956	0	38	-1.0	-51.22	310.03	2.07	-49.15
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888957	0	38	-1.0	-54.04	319.90	3.20	-50.84
O=C([N-]S(=O)(=O)CCC1CCCO1)C1=CC=CS1	REAL250004888958	0	32	-1.0	-53.15	295.07	1.51	-51.64
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888959	0	40	-1.0	-48.12	319.45	1.98	-46.14
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)=N1	REAL250004888960	0	37	-1.0	-58.64	321.33	1.30	-57.34
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)=C1	REAL250004888961	0	38	-1.0	-56.03	325.29	3.25	-52.78
CCOCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888962	0	35	-1.0	-52.52	300.83	0.40	-52.12
CC(C)=CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888963	0	35	-1.0	-51.89	295.68	1.44	-50.45
CC(C)CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888964	0	40	-1.0	-49.93	326.81	2.24	-47.69
CN1C=C(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C=N1	REAL250004888965	0	35	-1.0	-53.68	308.29	0.28	-53.40
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CCC(CC)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888983	0	40	-1.0	-49.68	320.77	2.76	-46.92
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CC(=O)NCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888985	0	38	-1.0	-57.06	327.04	-1.49	-58.55
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CCOC1CC1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888987	0	39	-1.0	-49.73	332.33	0.87	-48.86
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CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888989	0	38	-1.0	-48.60	325.49	-1.30	-49.90
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CC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCO2)OC=C1	REAL250004888992	0	35	-1.0	-54.73	304.19	1.13	-53.60
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888993	0	38	-1.0	-58.71	322.52	0.20	-58.51
CC(C)SCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888994	0	38	-1.0	-51.33	329.05	2.13	-49.20
CSCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888995	0	32	-1.0	-50.72	289.31	0.61	-50.11
CCC(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888996	0	37	-1.0	-50.47	304.92	1.48	-48.99
CSCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888997	0	35	-1.0	-47.72	310.98	1.42	-46.30
CC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888998	0	37	-1.0	-50.71	306.68	1.39	-49.32
CCCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004888999	0	37	-1.0	-49.75	309.25	1.73	-48.02
O=C(CC1CC1)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889000	0	35	-1.0	-50.20	297.19	1.72	-48.48
CCCSCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889001	0	38	-1.0	-50.76	332.28	2.30	-48.46
CC(=CC(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CC1	REAL250004889002	0	39	-1.0	-52.26	323.23	2.87	-49.39
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COC(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889004	0	35	-1.0	-52.70	299.19	0.15	-52.55
CCOC(CC)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889005	0	41	-1.0	-52.36	342.38	1.92	-50.44
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889006	0	41	-1.0	-51.44	338.91	2.99	-48.45
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889007	0	34	-1.0	-64.88	307.78	-2.71	-67.59
COC(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889008	0	35	-1.0	-52.70	299.19	0.15	-52.55
CC(CC(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CC1	REAL250004889009	0	41	-1.0	-49.56	334.14	2.96	-46.60
CC(C)OCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889010	0	38	-1.0	-52.86	321.10	1.14	-51.72
C=CCCOCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889011	0	39	-1.0	-52.08	335.14	1.77	-50.31
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CCCOCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889013	0	38	-1.0	-52.39	322.32	1.20	-51.19
COCCCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889014	0	41	-1.0	-49.25	342.92	0.80	-48.45
CCC(OC)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889015	0	38	-1.0	-51.56	320.52	0.97	-50.59
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889016	0	35	-1.0	-49.58	302.82	0.74	-48.84
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889017	0	40	-1.0	-51.65	320.90	1.87	-49.78
COC(C)CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889018	0	38	-1.0	-51.74	319.06	0.72	-51.02
CCCC(C)CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889019	0	43	-1.0	-49.36	344.20	2.93	-46.43
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CCC=C(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889022	0	38	-1.0	-53.22	317.26	2.38	-50.84
CC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCO2)N=CO1	REAL250004889023	0	34	-1.0	-55.35	300.70	-2.18	-57.53
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCCC1	REAL250004889024	0	41	-1.0	-52.39	328.62	2.58	-49.81
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COCC(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889026	0	38	-1.0	-48.12	319.63	-0.06	-48.18
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CCCCOCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889028	0	41	-1.0	-52.21	343.82	1.98	-50.23
CSCC(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889029	0	38	-1.0	-48.08	329.39	1.98	-46.10
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CC(C)C(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889032	0	40	-1.0	-49.85	320.82	2.01	-47.84
CC(C(=O)[N-]S(=O)(=O)CCC1CCCO1)C(C)(C)C	REAL250004889033	0	43	-1.0	-48.85	332.72	2.32	-46.53
COC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889034	0	38	-1.0	-54.06	312.70	0.59	-53.47
CCCC(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889035	0	40	-1.0	-50.70	326.42	2.24	-48.46
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889036	0	43	-1.0	-50.24	342.98	2.63	-47.61
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CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889040	0	43	-1.0	-48.32	333.67	2.46	-45.86
CCC=CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889041	0	35	-1.0	-52.25	300.92	1.56	-50.69
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CCC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CC1	REAL250004889043	0	38	-1.0	-53.08	319.21	2.16	-50.92
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CC(C(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CC1	REAL250004889046	0	38	-1.0	-51.05	316.10	2.28	-48.77
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889047	0	37	-1.0	-57.20	315.76	1.31	-55.89
CCC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCC1	REAL250004889048	0	41	-1.0	-53.41	331.88	2.61	-50.80
CCOCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889049	0	38	-1.0	-47.85	321.78	0.22	-47.63
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCC1	REAL250004889050	0	38	-1.0	-52.31	311.61	1.99	-50.32
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CCC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)COC1	REAL250004889058	0	39	-1.0	-52.08	320.55	0.08	-52.00
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CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889061	0	37	-1.0	-51.32	315.13	1.39	-49.93
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889062	0	41	-1.0	-52.30	330.44	2.71	-49.59
CC=C(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889063	0	35	-1.0	-53.33	296.68	1.56	-51.77
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CCC(CC)CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889065	0	43	-1.0	-50.25	336.84	2.69	-47.56
CCC(=CC(=O)[N-]S(=O)(=O)CCC1CCCO1)CC	REAL250004889066	0	41	-1.0	-51.40	336.02	2.91	-48.49
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)=C1	REAL250004889067	0	37	-1.0	-52.43	320.31	1.45	-50.98
CC(C)C1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CC1	REAL250004889068	0	41	-1.0	-53.61	332.10	2.54	-51.07
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CC1CC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C1	REAL250004889070	0	38	-1.0	-52.11	313.40	2.10	-50.01
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CC1	REAL250004889071	0	35	-1.0	-51.99	296.47	1.65	-50.34
CSC=CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889072	0	33	-1.0	-51.20	301.90	1.09	-50.11
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889073	0	38	-1.0	-51.32	313.45	2.15	-49.17
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCO2)N=C1	REAL250004889074	0	37	-1.0	-57.88	321.17	1.33	-56.55
COCC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889075	0	41	-1.0	-48.75	338.28	0.59	-48.16
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CSC(C)CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889077	0	38	-1.0	-52.01	326.81	1.97	-50.04
CCC(SC)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889078	0	38	-1.0	-48.50	328.14	2.06	-46.44
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CCCCO1	REAL250004889079	0	39	-1.0	-54.36	320.49	1.45	-52.91
CC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCC1	REAL250004889080	0	39	-1.0	-53.43	320.55	2.71	-50.72
CCC(C)OCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889081	0	41	-1.0	-53.17	341.86	1.94	-51.23
CC1(C)CC1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889082	0	38	-1.0	-51.25	313.37	2.12	-49.13
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)COC1	REAL250004889083	0	36	-1.0	-53.08	303.24	-0.70	-53.78
CC1CCCC1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889084	0	41	-1.0	-52.31	330.06	2.67	-49.64
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889085	0	41	-1.0	-53.42	335.13	1.53	-51.89
C#CCCCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889086	0	39	-1.0	-49.63	336.53	3.03	-46.60
COCC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CC1	REAL250004889087	0	39	-1.0	-55.06	327.31	1.42	-53.64
CC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCO2)OC=N1	REAL250004889088	0	34	-1.0	-51.41	298.97	-2.24	-53.65
C#CCOCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889089	0	37	-1.0	-48.70	327.56	0.76	-47.94
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CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CC=CC1	REAL250004889214	0	39	-1.0	-51.13	321.40	2.47	-48.66
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889215	0	38	-1.0	-51.01	325.86	-1.50	-52.51
CC1(CCC(=O)[N-]S(=O)(=O)CCC2CCCO2)CC1	REAL250004889216	0	41	-1.0	-50.13	335.71	2.87	-47.26
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CCC1F	REAL250004889217	0	35	-1.0	-50.27	299.63	1.55	-48.72
COC1(CC(=O)[N-]S(=O)(=O)CCC2CCCO2)CC1	REAL250004889218	0	39	-1.0	-54.08	326.90	1.66	-52.42
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1C[C@H]1CF	REAL250004889219	0	35	-1.0	-54.12	304.80	1.78	-52.34
CC(C)(CF)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889220	0	37	-1.0	-45.61	311.68	1.47	-44.14
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CC=CCO1	REAL250004889221	0	37	-1.0	-53.82	312.32	1.33	-52.49
O=C(CC1CC(F)C1)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889222	0	38	-1.0	-52.70	320.68	2.34	-50.36
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889223	0	41	-1.0	-49.85	343.71	2.96	-46.89
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889224	0	33	-1.0	-46.29	297.77	1.39	-44.90
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)CCC1CCCO1	REAL250004889225	0	36	-1.0	-51.69	316.85	1.35	-50.34
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889226	0	33	-1.0	-58.35	294.20	1.24	-57.11
C=C(C)CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889227	0	38	-1.0	-49.61	322.17	2.17	-47.44
CCC(C(=O)[N-]S(=O)(=O)CCC1CCCO1)C(C)C	REAL250004889228	0	43	-1.0	-48.98	336.66	3.31	-45.67
CC(=CC(=O)[N-]S(=O)(=O)CCC1CCCO1)C(C)C	REAL250004889229	0	41	-1.0	-51.85	334.24	2.70	-49.15
CC(C(=O)[N-]S(=O)(=O)CCC1CCCO1)=C1CC1	REAL250004889230	0	36	-1.0	-53.87	311.14	2.53	-51.34
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CC(F)C1	REAL250004889231	0	35	-1.0	-47.36	299.19	1.55	-45.81
CCC(F)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889232	0	34	-1.0	-48.60	294.22	1.00	-47.60
CC1CC(C)(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C1	REAL250004889233	0	41	-1.0	-52.73	326.98	2.44	-50.29
C#CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCCC1	REAL250004889234	0	40	-1.0	-52.97	334.44	2.98	-49.99
CC1=C(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCO1	REAL250004889235	0	37	-1.0	-51.92	310.91	0.82	-51.10
NC(=O)CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889236	0	35	-1.0	-50.60	303.93	-2.99	-53.59
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CC1F	REAL250004889237	0	32	-1.0	-46.68	283.56	1.06	-45.62
O=C(CN1N=CN=N1)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889238	0	33	-1.0	-51.13	296.58	-0.65	-51.78
CC(C)=CCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889239	0	41	-1.0	-49.96	339.54	2.93	-47.03
O=C(C=CC1CC1)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889240	0	36	-1.0	-52.51	311.81	2.37	-50.14
O=C([N-]S(=O)(=O)CCC1CCCO1)C(F)CC1CC1	REAL250004889241	0	38	-1.0	-48.93	326.13	2.55	-46.38
O=C([N-]S(=O)(=O)CCC1CCCO1)C1COC(=O)N1	REAL250004889242	0	34	-1.0	-49.05	298.64	-3.21	-52.26
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@H]1COC(=O)N1	REAL250004889243	0	34	-1.0	-49.04	299.06	-3.19	-52.23
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889244	0	39	-1.0	-53.68	328.20	3.08	-50.60
O=C(CCOC1CC1)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889245	0	39	-1.0	-48.04	332.14	1.00	-47.04
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CC(F)C1	REAL250004889246	0	38	-1.0	-48.66	316.07	2.03	-46.63
CCSC(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889247	0	38	-1.0	-52.32	329.23	2.08	-50.24
CC(CC(=O)[N-]S(=O)(=O)CCC1CCCO1)C(F)F	REAL250004889248	0	37	-1.0	-48.42	315.88	1.74	-46.68
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889249	0	35	-1.0	-51.88	298.15	1.64	-50.24
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889250	0	40	-1.0	-48.71	331.17	2.24	-46.47
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889251	0	35	-1.0	-47.87	317.58	2.04	-45.83
CCC(CC(=O)[N-]S(=O)(=O)CCC1CCCO1)OC	REAL250004889252	0	41	-1.0	-51.11	334.84	1.37	-49.74
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889253	0	41	-1.0	-52.42	338.71	2.99	-49.43
O=C([N-]S(=O)(=O)CCC1CCCO1)C12CC(C1)CO2	REAL250004889254	0	37	-1.0	-54.38	310.40	0.14	-54.24
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1CC=CCC1	REAL250004889255	0	39	-1.0	-50.87	320.26	2.62	-48.25
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889256	0	37	-1.0	-50.33	316.89	1.33	-49.00
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889257	0	36	-1.0	-48.91	315.89	1.17	-47.74
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889258	0	38	-1.0	-43.48	323.72	1.58	-41.90
CC1(F)CC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C1	REAL250004889259	0	38	-1.0	-51.24	319.24	2.11	-49.13
CCSCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889260	0	35	-1.0	-51.07	310.78	1.50	-49.57
CC1CCC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)O1	REAL250004889261	0	39	-1.0	-55.11	323.64	1.44	-53.67
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889262	0	39	-1.0	-51.51	320.03	2.85	-48.66
CCC=CC=CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889263	0	39	-1.0	-52.55	336.10	2.99	-49.56
O=C(CC1CC=CC1)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889264	0	39	-1.0	-50.75	322.29	2.70	-48.05
O=C(CCCCCF)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889265	0	40	-1.0	-50.79	337.34	2.65	-48.14
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CC(=O)CO1	REAL250004889266	0	35	-1.0	-49.87	305.34	-0.28	-50.15
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@]12C[C@H]1[C@H](F)C2	REAL250004889267	0	36	-1.0	-54.80	311.93	2.31	-52.49
O=C([N-]S(=O)(=O)CCC1CCCO1)C1=CCCOC1	REAL250004889268	0	37	-1.0	-52.39	310.94	0.37	-52.02
C=CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCC1	REAL250004889269	0	39	-1.0	-53.03	321.29	2.77	-50.26
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCC3CCCO3)C[C@H]12	REAL250004889270	0	39	-1.0	-53.56	324.94	2.82	-50.74
O=C([N-]S(=O)(=O)CCC1CCCO1)C1COC(=O)O1	REAL250004889271	0	33	-1.0	-50.68	294.84	0.51	-50.17
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889272	0	35	-1.0	-52.69	299.19	0.15	-52.54
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004889273	0	39	-1.0	-52.57	315.53	2.57	-50.00
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)=C1	REAL250004889274	0	37	-1.0	-58.35	321.22	1.35	-57.00
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1CC1(F)F	REAL250004889275	0	32	-1.0	-49.49	289.76	1.12	-48.37
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@H]1CC1(F)F	REAL250004889276	0	32	-1.0	-49.38	290.18	1.14	-48.24
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC3CCCO3)C[C@@H]12	REAL250004889277	0	39	-1.0	-53.88	326.95	2.80	-51.08
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1CCC(=O)O1	REAL250004889278	0	35	-1.0	-54.02	304.81	1.40	-52.62
O=C([N-]S(=O)(=O)CCC1CCCO1)C(F)C1CCC1	REAL250004889279	0	38	-1.0	-49.34	316.34	2.21	-47.13
O=C([N-]S(=O)(=O)CCC1CCCO1)C12CC(C1)OC2	REAL250004889280	0	37	-1.0	-49.80	310.62	-0.02	-49.82
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCC2CCCO2)[C@H]1C	REAL250004889281	0	38	-1.0	-50.95	309.06	2.34	-48.61
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889282	0	39	-1.0	-50.68	316.91	0.18	-50.50
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1C[C@@H]1C(F)F	REAL250004889283	0	35	-1.0	-49.54	303.78	1.88	-47.66
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889284	0	40	-1.0	-49.78	331.75	2.27	-47.51
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889285	0	34	-1.0	-55.18	301.23	2.04	-53.14
C#CCOCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889286	0	34	-1.0	-54.45	306.61	0.94	-53.51
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889287	0	34	-1.0	-52.90	300.09	2.10	-50.80
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@H]1CC(=O)N1	REAL250004889288	0	33	-1.0	-49.14	291.17	-3.46	-52.60
O=C([N-]S(=O)(=O)CCC1CCCO1)C1C2C3CC1CC32	REAL250004889289	0	40	-1.0	-53.61	323.82	3.12	-50.49
O=C(C=CC1CCC1)[N-]S(=O)(=O)CCC1CCCO1	REAL250004889290	0	39	-1.0	-52.52	328.27	2.90	-49.62
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCC2CCCO2)O1	REAL250004889291	0	34	-1.0	-51.83	303.01	-2.07	-53.90
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C(C)C=C1[N+](=O)[O-]	REAL250004889292	0	33	-1.0	-42.32	295.12	3.60	-38.72
CC(=O)[N-]S(=O)(=O)C1=CC(C)=C([N+](=O)[O-])C=C1C	REAL250004889293	0	29	-1.0	-40.65	266.99	2.12	-38.53
CCC(=O)[N-]S(=O)(=O)C1=CC(C)=C([N+](=O)[O-])C=C1C	REAL250004889294	0	32	-1.0	-40.64	287.28	2.93	-37.71
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C=N1	REAL250004889295	0	29	-1.0	-43.33	279.59	-3.88	-47.21
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=N1	REAL250004889296	0	27	-1.0	-45.51	267.04	-4.22	-49.73
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=N1	REAL250004889297	0	27	-1.0	-42.67	257.51	-3.72	-46.39
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C=N1	REAL250004889298	0	30	-1.0	-45.73	284.63	-2.11	-47.84
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=N1	REAL250004889299	0	32	-1.0	-41.04	285.23	-3.13	-44.17
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)C=N1	REAL250004889300	0	36	-1.0	-42.53	309.16	-1.96	-44.49
CCCCCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889301	0	35	-1.0	-41.26	311.50	-2.18	-43.44
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)C=N1	REAL250004889302	0	27	-1.0	-44.78	275.79	-3.26	-48.04
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)C=N1	REAL250004889303	0	30	-1.0	-44.71	285.39	-3.41	-48.12
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)C=N1	REAL250004889304	0	34	-1.0	-43.06	302.35	-1.97	-45.03
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=N1	REAL250004889305	0	27	-1.0	-45.65	267.36	-4.22	-49.87
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=N1	REAL250004889306	0	30	-1.0	-42.87	273.17	-3.23	-46.10
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=N1	REAL250004889307	0	33	-1.0	-42.48	290.05	-2.63	-45.11
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C=N1	REAL250004889308	0	27	-1.0	-44.11	275.81	-3.18	-47.29
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=N1	REAL250004889309	0	35	-1.0	-40.02	300.20	-2.62	-42.64
CCOCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889310	0	30	-1.0	-43.85	281.58	-4.16	-48.01
COC1=NC=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C=N1	REAL250004889311	0	30	-1.0	-43.27	276.50	-3.20	-46.47
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C=N1	REAL250004889312	0	35	-1.0	-41.41	307.57	-2.44	-43.85
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)C=N1	REAL250004889313	0	30	-1.0	-45.15	289.03	-4.44	-49.59
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C=N1	REAL250004889314	0	34	-1.0	-42.10	301.00	-2.07	-44.17
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)C=N1	REAL250004889315	0	31	-1.0	-45.85	288.72	-2.27	-48.12
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)SC)C=N1	REAL250004889316	0	30	-1.0	-43.52	288.62	-3.50	-47.02
COCCCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889317	0	33	-1.0	-42.94	302.18	-4.67	-47.61
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889318	0	33	-1.0	-44.30	301.57	-3.43	-47.73
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)C=N1	REAL250004889319	0	31	-1.0	-50.07	289.96	-3.65	-53.72
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)C=N1	REAL250004889320	0	36	-1.0	-42.06	310.18	-1.87	-43.93
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=N1	REAL250004889321	0	30	-1.0	-43.14	278.88	-3.05	-46.19
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889322	0	35	-1.0	-41.16	301.53	-1.94	-43.10
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)O2)C=N1	REAL250004889323	0	30	-1.0	-46.09	288.95	-3.39	-49.48
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)C=N1	REAL250004889324	0	30	-1.0	-45.89	284.93	-3.53	-49.42
COC1=NC=C(S(=O)(=O)[N-]C(=O)CSC)C=N1	REAL250004889325	0	27	-1.0	-42.44	270.07	-4.07	-46.51
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889326	0	32	-1.0	-41.92	285.68	-3.20	-45.12
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCSC)C=N1	REAL250004889327	0	30	-1.0	-39.57	291.74	-3.27	-42.84
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=N1	REAL250004889328	0	32	-1.0	-42.18	287.44	-3.31	-45.49
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=N1	REAL250004889329	0	29	-1.0	-41.52	267.55	-3.84	-45.36
CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889330	0	32	-1.0	-41.35	290.00	-2.96	-44.31
CCCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889331	0	29	-1.0	-41.25	268.50	-3.74	-44.99
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=N1	REAL250004889332	0	30	-1.0	-41.73	277.92	-2.96	-44.69
COC1=NC=C(S(=O)(=O)[N-]C(=O)C=C(C)C2CC2)C=N1	REAL250004889333	0	34	-1.0	-43.19	304.58	-1.76	-44.95
COC1=NC=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C=N1	REAL250004889334	0	34	-1.0	-44.68	302.42	-1.90	-46.58
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=N1	REAL250004889335	0	30	-1.0	-43.94	279.71	-4.37	-48.31
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889336	0	36	-1.0	-42.74	319.67	-1.66	-44.40
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=N1	REAL250004889337	0	30	-1.0	-43.94	279.71	-4.37	-48.31
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)C=N1	REAL250004889338	0	36	-1.0	-41.10	314.87	-1.68	-42.78
COC1=NC=C(S(=O)(=O)[N-]C(=O)COC(C)C)C=N1	REAL250004889339	0	33	-1.0	-44.08	301.85	-3.42	-47.50
CCCOCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889340	0	33	-1.0	-43.71	303.08	-3.36	-47.07
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889341	0	33	-1.0	-42.92	301.28	-3.59	-46.51
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)C=N1	REAL250004889342	0	30	-1.0	-40.86	283.55	-3.96	-44.82
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889343	0	35	-1.0	-42.84	301.66	-2.82	-45.66
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)OC)C=N1	REAL250004889344	0	33	-1.0	-43.19	299.82	-3.88	-47.07
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889345	0	33	-1.0	-44.16	297.40	-2.38	-46.54
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)C=N1	REAL250004889346	0	29	-1.0	-46.85	279.86	-6.88	-53.73
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)C=N1	REAL250004889347	0	36	-1.0	-43.44	309.39	-2.11	-45.55
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=N1	REAL250004889348	0	26	-1.0	-46.87	261.87	-7.70	-54.57
COCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889349	0	33	-1.0	-39.90	300.39	-4.74	-44.64
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889350	0	31	-1.0	-43.99	294.49	-3.58	-47.57
C=CCCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889351	0	30	-1.0	-40.96	281.32	-3.18	-44.14
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=N1	REAL250004889352	0	33	-1.0	-41.32	300.10	-2.17	-43.49
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C=N1	REAL250004889353	0	35	-1.0	-41.35	301.58	-2.65	-44.00
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)OC)C=N1	REAL250004889354	0	33	-1.0	-45.12	293.45	-3.98	-49.10
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889355	0	35	-1.0	-42.06	307.18	-2.45	-44.51
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=N1	REAL250004889356	0	31	-1.0	-41.98	282.55	-2.73	-44.71
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=N1	REAL250004889357	0	33	-1.0	-42.05	294.90	-2.44	-44.49
CCC=CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889358	0	30	-1.0	-43.32	281.68	-3.14	-46.46
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=C(OC)N=C2)CC1	REAL250004889359	0	33	-1.0	-44.10	299.83	-2.53	-46.63
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)C=N1	REAL250004889360	0	36	-1.0	-41.49	316.71	-1.66	-43.15
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=N1	REAL250004889361	0	29	-1.0	-43.66	274.74	-4.64	-48.30
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=N1	REAL250004889362	0	33	-1.0	-41.65	297.48	-2.38	-44.03
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=C(OC)N=C2)CCC1	REAL250004889363	0	36	-1.0	-44.20	310.72	-2.21	-46.41
CCOCCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889364	0	33	-1.0	-39.80	302.53	-4.47	-44.27
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=N1	REAL250004889365	0	33	-1.0	-43.43	292.35	-2.70	-46.13
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889366	0	33	-1.0	-41.30	302.81	-2.39	-43.69
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN=C(OC)N=C2)CC1	REAL250004889367	0	36	-1.0	-44.44	321.38	-1.77	-46.21
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=N1	REAL250004889368	0	31	-1.0	-44.84	285.03	-2.62	-47.46
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)C=N1	REAL250004889369	0	31	-1.0	-50.25	293.81	-2.60	-52.85
COC1=NC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=N1	REAL250004889370	0	31	-1.0	-44.73	286.16	-2.52	-47.25
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889371	0	36	-1.0	-42.78	311.18	-1.86	-44.64
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889372	0	30	-1.0	-44.31	277.44	-3.14	-47.45
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C=N1	REAL250004889373	0	34	-1.0	-43.73	304.82	-1.78	-45.51
CCC(=CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1)CC	REAL250004889374	0	36	-1.0	-42.78	316.77	-1.71	-44.49
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)C=N1	REAL250004889375	0	36	-1.0	-44.53	312.84	-2.15	-46.68
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=N1	REAL250004889376	0	33	-1.0	-42.72	294.65	-2.57	-45.29
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=N1	REAL250004889377	0	30	-1.0	-43.19	277.20	-3.05	-46.24
COC1=NC=C(S(=O)(=O)[N-]C(=O)C=CSC)C=N1	REAL250004889378	0	28	-1.0	-42.56	282.66	-3.59	-46.15
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=N1	REAL250004889379	0	33	-1.0	-42.57	294.10	-2.51	-45.08
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C=N1	REAL250004889380	0	30	-1.0	-43.73	287.75	-3.39	-47.12
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)C=N1	REAL250004889381	0	34	-1.0	-45.06	303.26	-1.91	-46.97
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=N1	REAL250004889382	0	33	-1.0	-42.63	294.13	-2.51	-45.14
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=N1	REAL250004889383	0	31	-1.0	-44.24	283.95	-5.40	-49.64
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)C=N1	REAL250004889384	0	36	-1.0	-42.97	306.09	-2.12	-45.09
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889385	0	34	-1.0	-41.51	317.28	-1.66	-43.17
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)C=N1	REAL250004889386	0	29	-1.0	-43.18	279.71	-6.90	-50.08
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889387	0	32	-1.0	-40.79	308.32	-3.92	-44.71
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)C=N1	REAL250004889388	0	36	-1.0	-42.60	311.68	-2.00	-44.60
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C=N1	REAL250004889389	0	28	-1.0	-38.83	274.53	-4.10	-42.93
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C=N1	REAL250004889390	0	32	-1.0	-43.85	291.69	-4.31	-48.16
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889391	0	34	-1.0	-43.80	317.61	-1.48	-45.28
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C=N1	REAL250004889392	0	34	-1.0	-42.70	300.61	-2.06	-44.76
COC1=NC=C(S(=O)(=O)[N-]C(=O)CNC(C)=O)C=N1	REAL250004889393	0	30	-1.0	-40.36	285.69	-6.82	-47.18
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889394	0	31	-1.0	-42.93	295.78	-2.44	-45.37
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=N1	REAL250004889395	0	33	-1.0	-41.52	297.92	-2.47	-43.99
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889396	0	35	-1.0	-41.14	303.46	-2.47	-43.61
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004889397	0	30	-1.0	-43.12	278.88	-3.05	-46.17
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=COC(C)=C2)C=N1	REAL250004889398	0	30	-1.0	-45.74	289.27	-3.39	-49.13
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C=N1	REAL250004889399	0	30	-1.0	-48.90	286.08	-5.07	-53.97
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)C=N1	REAL250004889400	0	32	-1.0	-41.56	294.27	-3.20	-44.76
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C=N1	REAL250004889401	0	30	-1.0	-43.21	287.74	-3.56	-46.77
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=N1	REAL250004889402	0	30	-1.0	-43.13	278.90	-3.05	-46.18
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C=N1	REAL250004889403	0	28	-1.0	-43.38	275.46	-4.21	-47.59
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C=N1	REAL250004889404	0	30	-1.0	-41.33	280.16	-3.18	-44.51
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)C=N1	REAL250004889405	0	29	-1.0	-37.58	278.57	-5.37	-42.95
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C=N1	REAL250004889406	0	33	-1.0	-35.07	299.47	-3.00	-38.07
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCC(F)F)C=N1	REAL250004889407	0	29	-1.0	-40.79	281.17	-3.47	-44.26
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889408	0	33	-1.0	-44.55	298.42	-2.45	-47.00
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)C=N1	REAL250004889409	0	36	-1.0	-42.78	308.80	-2.23	-45.01
COC1=NC=C(S(=O)(=O)[N-]C(=O)COC(F)F)C=N1	REAL250004889410	0	27	-1.0	-42.17	271.33	-4.76	-46.93
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)C=N1	REAL250004889411	0	29	-1.0	-44.50	283.37	-6.08	-50.58
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889412	0	33	-1.0	-43.23	300.29	-2.28	-45.51
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C=N1	REAL250004889413	0	27	-1.0	-41.29	270.50	-3.57	-44.86
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889414	0	32	-1.0	-46.22	307.35	-2.88	-49.10
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889415	0	33	-1.0	-42.89	298.18	-2.44	-45.33
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889416	0	33	-1.0	-41.96	296.20	-2.91	-44.87
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C=N1	REAL250004889417	0	34	-1.0	-43.39	311.20	-1.48	-44.87
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889418	0	36	-1.0	-42.45	316.59	-2.21	-44.66
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889419	0	33	-1.0	-42.61	294.82	-2.28	-44.89
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=N1	REAL250004889420	0	30	-1.0	-45.34	289.36	-3.22	-48.56
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)C=N1	REAL250004889421	0	31	-1.0	-49.30	294.95	-2.87	-52.17
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)C=N1	REAL250004889422	0	30	-1.0	-52.03	288.48	-4.46	-56.49
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889423	0	36	-1.0	-43.10	321.78	-1.51	-44.61
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)C=N1	REAL250004889424	0	36	-1.0	-41.40	321.60	-1.39	-42.79
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=N1	REAL250004889425	0	33	-1.0	-41.91	299.30	-2.29	-44.20
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)C=N1	REAL250004889426	0	29	-1.0	-47.54	283.98	-5.94	-53.48
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)C=N1	REAL250004889427	0	30	-1.0	-44.37	283.74	-2.60	-46.97
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889428	0	34	-1.0	-41.26	310.89	-2.22	-43.48
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)C=N1	REAL250004889429	0	36	-1.0	-43.28	310.95	-2.05	-45.33
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)C=N1	REAL250004889430	0	36	-1.0	-42.22	313.84	-1.85	-44.07
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=N1	REAL250004889431	0	31	-1.0	-43.61	289.95	-2.26	-45.87
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C=N1	REAL250004889432	0	30	-1.0	-39.25	283.42	-2.97	-42.22
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889433	0	36	-1.0	-41.72	312.62	-2.36	-44.08
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=N1	REAL250004889434	0	27	-1.0	-41.38	264.17	-3.68	-45.06
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(OC)CC2)C=N1	REAL250004889435	0	31	-1.0	-41.79	287.58	-4.49	-46.28
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C=N1	REAL250004889436	0	32	-1.0	-41.41	293.76	-3.55	-44.96
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCCCC#N)C=N1	REAL250004889437	0	33	-1.0	-42.74	310.86	-2.44	-45.18
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C=N1	REAL250004889438	0	30	-1.0	-46.09	281.39	-2.65	-48.74
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C=N1	REAL250004889439	0	32	-1.0	-44.31	293.78	-4.52	-48.83
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)C=N1	REAL250004889440	0	34	-1.0	-42.11	299.47	-1.96	-44.07
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)C=N1	REAL250004889441	0	36	-1.0	-42.41	309.49	-2.13	-44.54
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889442	0	33	-1.0	-43.12	303.18	-2.36	-45.48
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2C)C=N1	REAL250004889443	0	30	-1.0	-45.63	286.24	-3.53	-49.16
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=N1	REAL250004889444	0	29	-1.0	-37.50	273.54	-3.72	-41.22
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C=N1	REAL250004889445	0	32	-1.0	-42.71	293.26	-4.33	-47.04
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C=N1	REAL250004889446	0	34	-1.0	-42.47	301.42	-1.89	-44.36
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C=N1	REAL250004889447	0	34	-1.0	-42.37	306.10	-1.83	-44.20
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C)C=N1	REAL250004889448	0	29	-1.0	-40.04	281.10	-4.16	-44.20
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C=N1	REAL250004889449	0	28	-1.0	-47.47	275.49	-5.11	-52.58
COCC=CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889450	0	31	-1.0	-44.22	293.95	-4.86	-49.08
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)C=N1	REAL250004889451	0	29	-1.0	-47.83	280.34	-4.31	-52.14
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)C=N1	REAL250004889452	0	28	-1.0	-46.16	278.29	-6.53	-52.69
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CO2)C=N1	REAL250004889453	0	30	-1.0	-45.67	288.94	-3.52	-49.19
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)C=N1	REAL250004889454	0	30	-1.0	-43.51	283.75	-4.16	-47.67
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889455	0	36	-1.0	-39.56	308.86	-2.22	-41.78
COC1=NC=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=N1	REAL250004889456	0	31	-1.0	-44.61	291.93	-3.37	-47.98
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C=N1	REAL250004889457	0	34	-1.0	-43.30	301.69	-1.52	-44.82
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C=N1	REAL250004889458	0	28	-1.0	-51.80	276.09	-4.82	-56.62
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)C=N1	REAL250004889459	0	29	-1.0	-41.54	281.98	-4.12	-45.66
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C=N1	REAL250004889460	0	34	-1.0	-44.92	302.79	-1.93	-46.85
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)C=N1	REAL250004889461	0	34	-1.0	-43.24	302.38	-2.20	-45.44
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889462	0	36	-1.0	-40.66	316.88	-1.94	-42.60
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)C=N1	REAL250004889463	0	34	-1.0	-42.59	302.14	-2.21	-44.80
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)C=N1	REAL250004889464	0	36	-1.0	-41.45	316.45	-1.81	-43.26
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)C=N1	REAL250004889465	0	30	-1.0	-46.16	278.16	-3.10	-49.26
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C=N1	REAL250004889466	0	30	-1.0	-43.52	285.47	-2.92	-46.44
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)C=N1	REAL250004889467	0	32	-1.0	-37.80	292.43	-3.22	-41.02
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)C=N1	REAL250004889468	0	32	-1.0	-44.85	293.08	-3.24	-48.09
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889469	0	36	-1.0	-41.44	324.16	-1.74	-43.18
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=N1	REAL250004889470	0	28	-1.0	-38.61	278.50	-3.30	-41.91
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=N1	REAL250004889471	0	28	-1.0	-50.09	274.52	-3.44	-53.53
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889472	0	33	-1.0	-41.04	302.67	-2.52	-43.56
COC1=NC=C(S(=O)(=O)[N-]C(=O)C=C(C)C(C)C)C=N1	REAL250004889473	0	36	-1.0	-43.04	315.00	-1.95	-44.99
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)C=N1	REAL250004889474	0	31	-1.0	-44.85	291.89	-2.18	-47.03
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C=N1	REAL250004889475	0	30	-1.0	-40.19	280.33	-3.12	-43.31
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889476	0	29	-1.0	-40.54	274.97	-3.70	-44.24
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)C=N1	REAL250004889477	0	36	-1.0	-43.70	307.73	-2.24	-45.94
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)C=N1	REAL250004889478	0	32	-1.0	-43.29	291.65	-3.83	-47.12
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C=N1	REAL250004889479	0	30	-1.0	-42.93	284.69	-7.67	-50.60
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=N1	REAL250004889480	0	27	-1.0	-38.92	264.30	-3.63	-42.55
COC1=NC=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)C=N1	REAL250004889481	0	28	-1.0	-43.33	277.31	-5.34	-48.67
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCC=C(C)C)C=N1	REAL250004889482	0	36	-1.0	-41.40	320.30	-1.77	-43.17
COC1=NC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=N1	REAL250004889483	0	31	-1.0	-43.54	292.55	-2.32	-45.86
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)=CC2CC2)C=N1	REAL250004889484	0	34	-1.0	-44.44	308.35	-1.61	-46.05
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004889485	0	30	-1.0	-43.12	278.88	-3.05	-46.17
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)C=N1	REAL250004889486	0	36	-1.0	-43.39	319.36	-1.73	-45.12
COC1=NC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C=N1	REAL250004889487	0	32	-1.0	-45.43	291.12	-4.56	-49.99
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C=N1	REAL250004889488	0	34	-1.0	-42.06	301.02	-2.07	-44.13
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C=N1	REAL250004889489	0	32	-1.0	-42.48	297.63	-3.36	-45.84
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C=N1	REAL250004889490	0	33	-1.0	-36.40	304.46	-3.11	-39.51
CCSCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889491	0	30	-1.0	-42.71	291.53	-3.18	-45.89
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C=N1	REAL250004889492	0	34	-1.0	-42.84	300.78	-1.80	-44.64
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889493	0	34	-1.0	-43.64	316.86	-1.69	-45.33
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)C=N1	REAL250004889494	0	34	-1.0	-42.01	303.03	-1.98	-43.99
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)C=N1	REAL250004889495	0	32	-1.0	-43.49	291.68	-4.30	-47.79
C=CC1(C(=O)[N-]S(=O)(=O)C2=CN=C(OC)N=C2)CCC1	REAL250004889496	0	34	-1.0	-43.99	302.05	-1.92	-45.91
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)C=N1	REAL250004889497	0	34	-1.0	-44.46	305.61	-1.92	-46.38
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)C=N1	REAL250004889498	0	30	-1.0	-43.99	279.93	-4.41	-48.40
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C=N1	REAL250004889499	0	34	-1.0	-43.66	296.27	-2.07	-45.73
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C=N1	REAL250004889500	0	27	-1.0	-41.17	270.52	-3.57	-44.74
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C=N1	REAL250004889501	0	27	-1.0	-41.82	269.00	-3.52	-45.34
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)C=N1	REAL250004889502	0	34	-1.0	-44.96	306.95	-1.87	-46.83
COC1=NC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C=N1	REAL250004889503	0	32	-1.0	-41.38	291.26	-4.72	-46.10
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=N1	REAL250004889504	0	33	-1.0	-42.36	290.21	-2.40	-44.76
COC1=NC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)C=N1	REAL250004889505	0	29	-1.0	-46.97	281.96	-2.64	-49.61
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889506	0	29	-1.0	-45.77	287.37	-3.62	-49.39
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250004889507	0	29	-1.0	-44.62	280.37	-2.56	-47.18
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=N1	REAL250004889508	0	28	-1.0	-41.84	271.44	-8.14	-49.98
COC1=NC=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)C=N1	REAL250004889509	0	34	-1.0	-43.42	309.00	-1.78	-45.20
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)C=N1	REAL250004889510	0	29	-1.0	-43.33	283.75	-6.77	-50.10
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004889511	0	37	-1.0	-53.27	317.17	1.66	-51.61
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004889512	0	32	-1.0	-53.97	296.55	2.17	-51.80
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004889513	0	30	-1.0	-56.16	284.00	1.84	-54.32
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC1	REAL250004889514	0	30	-1.0	-53.32	274.47	2.32	-51.00
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004889515	0	33	-1.0	-57.43	301.58	3.93	-53.50
CC(C)CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889516	0	35	-1.0	-51.33	302.17	2.87	-48.46
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004889517	0	39	-1.0	-53.57	326.12	4.09	-49.48
CCCCCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889518	0	38	-1.0	-51.78	328.44	3.86	-47.92
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004889519	0	30	-1.0	-56.19	292.74	2.81	-53.38
CC1=C(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C=CO1	REAL250004889520	0	33	-1.0	-55.42	302.32	2.59	-52.83
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004889521	0	37	-1.0	-53.92	319.31	4.04	-49.88
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004889522	0	30	-1.0	-57.27	284.32	1.84	-55.43
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004889523	0	33	-1.0	-53.60	290.13	2.81	-50.79
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004889524	0	36	-1.0	-53.40	307.00	3.41	-49.99
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004889525	0	30	-1.0	-55.32	292.77	2.86	-52.46
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889526	0	38	-1.0	-49.99	317.14	3.33	-46.66
CCOCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889527	0	33	-1.0	-54.84	298.52	1.76	-53.08
CC(C)=CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889528	0	33	-1.0	-53.84	293.63	2.79	-51.05
CC(C)CCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889529	0	38	-1.0	-52.00	324.51	3.60	-48.40
CN1C=C(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C=N1	REAL250004889530	0	33	-1.0	-55.56	305.98	1.63	-53.93
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004889531	0	37	-1.0	-52.83	317.96	3.97	-48.86
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889532	0	34	-1.0	-58.30	305.66	3.79	-54.51
CSC(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889533	0	33	-1.0	-54.28	305.56	2.55	-51.73
COCCCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889534	0	36	-1.0	-53.71	319.12	1.37	-52.34
CCOC(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889535	0	36	-1.0	-55.60	318.74	2.46	-53.14
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889536	0	34	-1.0	-62.06	306.92	2.38	-59.68
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004889537	0	37	-1.0	-55.31	330.19	3.34	-51.97
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004889538	0	39	-1.0	-52.71	327.14	4.13	-48.58
CC1CC1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889539	0	33	-1.0	-53.97	295.84	3.00	-50.97
CCC(CC)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889540	0	38	-1.0	-52.18	319.13	4.09	-48.09
CCCCCCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889541	0	41	-1.0	-51.63	349.94	4.64	-46.99
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004889542	0	37	-1.0	-58.05	320.04	2.55	-55.50
CCOC1CC1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889543	0	37	-1.0	-51.70	330.03	2.22	-49.48
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)O1	REAL250004889544	0	33	-1.0	-56.84	305.91	2.66	-54.18
CC1=C(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)OC=C1	REAL250004889545	0	33	-1.0	-56.36	301.88	2.48	-53.88
CSCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889546	0	30	-1.0	-52.97	287.01	1.97	-51.00
CCC(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889547	0	35	-1.0	-52.55	302.61	2.84	-49.71
CSCCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889548	0	33	-1.0	-49.68	308.68	2.77	-46.91
CC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889549	0	35	-1.0	-52.89	304.38	2.74	-50.15
CC(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889550	0	32	-1.0	-51.95	284.50	2.20	-49.75
CCCCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889551	0	35	-1.0	-51.86	306.94	3.08	-48.78
CCCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889552	0	32	-1.0	-51.67	285.44	2.30	-49.37
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004889553	0	33	-1.0	-52.31	294.88	3.07	-49.24
CC(=CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C1CC1	REAL250004889554	0	37	-1.0	-53.85	321.54	4.24	-49.61
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004889555	0	37	-1.0	-55.69	319.38	4.12	-51.57
COC(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889556	0	33	-1.0	-55.12	296.89	1.50	-53.62
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889557	0	39	-1.0	-53.22	336.61	4.34	-48.88
COC(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889558	0	33	-1.0	-55.12	296.89	1.50	-53.62
CC(CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C1CC1	REAL250004889559	0	39	-1.0	-51.58	331.83	4.32	-47.26
CC(C)OCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889560	0	36	-1.0	-55.11	318.79	2.49	-52.62
C=CCCOCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889561	0	37	-1.0	-54.40	332.83	3.12	-51.28
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004889562	0	34	-1.0	-48.80	304.48	-0.90	-49.70
CCCOCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889563	0	36	-1.0	-54.70	320.02	2.56	-52.14
CCC(OC)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889564	0	36	-1.0	-53.78	317.95	2.37	-51.41
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889565	0	33	-1.0	-52.25	300.51	2.10	-50.15
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889566	0	38	-1.0	-53.83	318.60	3.23	-50.60
COC(C)CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889567	0	36	-1.0	-53.67	316.75	2.09	-51.58
CCCC(C)CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889568	0	41	-1.0	-51.47	341.89	4.29	-47.18
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004889569	0	37	-1.0	-51.05	317.13	1.69	-49.36
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004889570	0	29	-1.0	-58.40	287.29	0.75	-57.65
CCC=C(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889571	0	36	-1.0	-55.53	314.79	3.67	-51.86
CC1=C(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)N=CO1	REAL250004889572	0	32	-1.0	-56.59	298.40	-0.83	-57.42
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004889573	0	39	-1.0	-54.54	326.34	3.93	-50.61
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004889574	0	29	-1.0	-56.83	278.83	-1.64	-58.47
COCC(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889575	0	36	-1.0	-50.17	317.32	1.30	-48.87
C=CCOCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889576	0	34	-1.0	-55.09	311.42	2.33	-52.76
C=CCCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889577	0	33	-1.0	-51.53	298.25	2.86	-48.67
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004889578	0	36	-1.0	-51.99	317.06	3.87	-48.12
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889579	0	38	-1.0	-51.85	318.51	3.36	-48.49
CC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C(C)(C)C	REAL250004889580	0	41	-1.0	-50.80	330.40	3.68	-47.12
COC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889581	0	36	-1.0	-56.65	310.39	1.95	-54.70
CCCC(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889582	0	38	-1.0	-52.85	324.10	3.60	-49.25
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889583	0	41	-1.0	-52.29	340.67	3.99	-48.30
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004889584	0	34	-1.0	-52.74	299.48	3.31	-49.43
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004889585	0	37	-1.0	-51.93	318.16	1.57	-50.36
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004889586	0	36	-1.0	-52.59	311.85	3.60	-48.99
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889587	0	41	-1.0	-50.28	331.36	3.81	-46.47
CCC=CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889588	0	33	-1.0	-54.22	298.62	2.91	-51.31
CCC1(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)CC1	REAL250004889589	0	36	-1.0	-55.11	317.00	3.52	-51.59
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004889590	0	39	-1.0	-52.21	333.67	4.38	-47.83
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004889591	0	32	-1.0	-54.40	291.70	1.40	-53.00
CC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C1CC1	REAL250004889592	0	36	-1.0	-52.11	314.44	3.65	-48.46
CCC1(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)CCC1	REAL250004889593	0	39	-1.0	-55.37	327.69	3.83	-51.54
CCOCCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889594	0	36	-1.0	-49.87	319.47	1.57	-48.30
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004889595	0	36	-1.0	-54.44	309.31	3.34	-51.10
C=CCCCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889596	0	36	-1.0	-51.81	319.75	3.64	-48.17
CCCC1(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)CC1	REAL250004889597	0	39	-1.0	-55.56	338.34	4.28	-51.28
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004889598	0	34	-1.0	-56.01	301.99	3.45	-52.56
CN1C=CC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)=C1	REAL250004889599	0	34	-1.0	-61.67	310.75	3.46	-58.21
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004889600	0	34	-1.0	-55.61	303.11	3.51	-52.10
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004889601	0	37	-1.0	-55.22	318.65	1.69	-53.53
CCC1(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)COC1	REAL250004889602	0	37	-1.0	-53.79	319.15	1.44	-52.35
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889603	0	39	-1.0	-53.44	328.13	4.12	-49.32
CC=C(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889604	0	33	-1.0	-55.47	294.37	2.91	-52.56
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004889605	0	37	-1.0	-54.52	321.78	4.25	-50.27
CCC(CC)CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889606	0	41	-1.0	-52.14	338.43	4.13	-48.01
CCC(=CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F)CC	REAL250004889607	0	39	-1.0	-53.07	333.71	4.26	-48.81
CC(C)C1(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)CC1	REAL250004889608	0	39	-1.0	-55.64	329.80	3.89	-51.75
CC1CC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C1	REAL250004889609	0	36	-1.0	-53.53	311.67	3.47	-50.06
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004889610	0	33	-1.0	-54.09	294.16	3.00	-51.09
CSC=CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889611	0	31	-1.0	-53.11	299.60	2.45	-50.66
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004889612	0	36	-1.0	-53.13	311.07	3.48	-49.65
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004889613	0	33	-1.0	-54.23	304.70	2.65	-51.58
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004889614	0	37	-1.0	-56.73	318.21	2.80	-53.93
CC1=C(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)CCC1	REAL250004889615	0	37	-1.0	-56.04	320.22	4.12	-51.92
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004889616	0	36	-1.0	-53.11	311.06	3.48	-49.63
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004889617	0	34	-1.0	-55.37	300.91	0.65	-54.72
CC1CCCC1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889618	0	39	-1.0	-53.68	323.08	3.88	-49.80
C#CCCCCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889619	0	37	-1.0	-51.66	334.22	4.38	-47.28
COCC1(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)CC1	REAL250004889620	0	37	-1.0	-57.04	325.02	2.75	-54.29
CC1=C(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)OC=N1	REAL250004889621	0	32	-1.0	-53.23	296.67	-0.88	-54.11
C#CCOCCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889622	0	35	-1.0	-50.60	325.26	2.12	-48.48
CC1CCC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C1	REAL250004889623	0	39	-1.0	-53.55	328.64	4.05	-49.50
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004889624	0	31	-1.0	-49.23	291.49	1.96	-47.27
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889625	0	41	-1.0	-54.62	334.53	3.71	-50.91
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004889626	0	35	-1.0	-54.89	308.65	1.72	-53.17
CC#CCCCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889627	0	37	-1.0	-54.45	334.55	4.56	-49.89
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004889628	0	37	-1.0	-50.70	317.52	1.32	-49.38
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004889629	0	37	-1.0	-53.32	317.60	3.97	-49.35
COC1(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)CCC1	REAL250004889630	0	37	-1.0	-52.74	318.55	1.76	-50.98
CC(=O)NCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889631	0	33	-1.0	-49.52	302.32	-0.77	-50.29
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889632	0	41	-1.0	-52.04	336.53	3.99	-48.05
C#CCCCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889633	0	34	-1.0	-53.57	312.72	3.60	-49.97
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004889634	0	36	-1.0	-51.80	314.88	3.54	-48.26
CCC(C)CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889635	0	38	-1.0	-51.59	320.40	3.53	-48.06
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889636	0	33	-1.0	-53.98	295.84	3.00	-50.98
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)=CO1	REAL250004889637	0	33	-1.0	-57.64	306.22	2.67	-54.97
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004889638	0	33	-1.0	-59.79	303.04	0.97	-58.82
CC1CC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)CO1	REAL250004889639	0	37	-1.0	-50.02	319.31	1.65	-48.37
CC(C)C(F)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889640	0	35	-1.0	-52.11	310.48	2.85	-49.26
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004889641	0	33	-1.0	-53.30	304.69	2.48	-50.82
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889642	0	33	-1.0	-53.98	295.84	2.99	-50.99
CC(=O)CCCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889643	0	37	-1.0	-61.41	330.14	3.00	-58.41
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004889644	0	31	-1.0	-53.24	292.42	1.84	-51.40
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004889645	0	33	-1.0	-51.33	297.10	2.86	-48.47
CCCCC(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889646	0	41	-1.0	-52.75	345.61	4.37	-48.38
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889647	0	32	-1.0	-48.73	295.53	0.69	-48.04
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004889648	0	29	-1.0	-54.54	288.02	0.89	-53.65
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889649	0	36	-1.0	-43.67	316.42	2.95	-40.72
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004889650	0	32	-1.0	-50.91	298.10	2.57	-48.34
CC=C(CC)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889651	0	36	-1.0	-55.74	315.34	3.60	-52.14
COC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C1CC1	REAL250004889652	0	37	-1.0	-56.08	324.20	3.08	-53.00
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004889653	0	37	-1.0	-52.27	318.66	1.64	-50.63
CCC(C)CCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889654	0	41	-1.0	-51.99	342.74	4.25	-47.74
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004889655	0	39	-1.0	-53.46	325.76	3.81	-49.65
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004889656	0	30	-1.0	-52.41	288.27	1.15	-51.26
CN1N=CC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)=N1	REAL250004889657	0	32	-1.0	-54.62	300.33	-0.03	-54.65
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889658	0	36	-1.0	-54.15	317.24	3.76	-50.39
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004889659	0	30	-1.0	-51.23	287.46	2.47	-48.76
CC(C)CCCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889660	0	41	-1.0	-51.95	346.00	4.37	-47.58
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004889661	0	29	-1.0	-56.61	286.56	1.29	-55.32
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889662	0	35	-1.0	-57.62	324.53	3.00	-54.62
CCC(C)=CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889663	0	36	-1.0	-53.41	315.11	3.56	-49.85
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889664	0	36	-1.0	-52.66	313.13	3.14	-49.52
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004889665	0	37	-1.0	-54.55	328.14	4.57	-49.98
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889666	0	39	-1.0	-53.52	333.53	3.84	-49.68
CCC1CC1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889667	0	36	-1.0	-53.20	311.78	3.70	-49.50
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004889668	0	33	-1.0	-55.78	306.30	2.82	-52.96
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004889669	0	34	-1.0	-60.36	311.93	3.12	-57.24
CN1C=CC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)=N1	REAL250004889670	0	33	-1.0	-62.89	305.43	1.60	-61.29
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889671	0	39	-1.0	-54.03	338.75	4.54	-49.49
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004889672	0	29	-1.0	-53.88	287.72	1.00	-52.88
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004889673	0	39	-1.0	-52.03	338.55	4.65	-47.38
CC1CC1CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889674	0	36	-1.0	-52.64	316.26	3.75	-48.89
CN1C=C(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)N=N1	REAL250004889675	0	32	-1.0	-56.62	300.94	0.13	-56.49
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889676	0	33	-1.0	-56.44	300.69	3.45	-52.99
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889677	0	37	-1.0	-52.08	327.83	3.83	-48.25
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004889678	0	39	-1.0	-54.28	327.91	3.99	-50.29
CC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C1CCC1	REAL250004889679	0	39	-1.0	-52.93	330.80	4.17	-48.76
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004889680	0	34	-1.0	-54.36	306.91	3.79	-50.57
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004889681	0	34	-1.0	-53.13	309.42	3.59	-49.54
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004889682	0	33	-1.0	-58.37	298.85	3.10	-55.27
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889683	0	39	-1.0	-52.11	330.89	3.66	-48.45
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004889684	0	30	-1.0	-50.94	281.13	2.38	-48.56
COC1(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)CC1	REAL250004889685	0	34	-1.0	-51.95	304.56	1.56	-50.39
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004889686	0	35	-1.0	-51.45	310.72	2.49	-48.96
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004889687	0	36	-1.0	-52.25	327.79	3.60	-48.65
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004889688	0	33	-1.0	-56.26	298.35	3.40	-52.86
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004889689	0	35	-1.0	-55.48	310.73	1.53	-53.95
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889690	0	41	-1.0	-54.12	340.10	4.00	-50.12
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004889691	0	37	-1.0	-52.99	316.43	4.08	-48.91
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004889692	0	39	-1.0	-54.61	327.39	3.76	-50.85
CCCC=CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889693	0	36	-1.0	-54.01	320.12	3.69	-50.32
CC1=COC=C1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889694	0	33	-1.0	-57.11	303.18	2.49	-54.62
COC1CC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C1	REAL250004889695	0	37	-1.0	-52.64	324.04	1.81	-50.83
CC(CF)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889696	0	32	-1.0	-47.27	290.47	2.32	-44.95
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004889697	0	35	-1.0	-53.06	310.00	1.68	-51.38
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004889698	0	37	-1.0	-53.53	318.21	4.15	-49.38
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004889699	0	37	-1.0	-53.93	322.60	4.18	-49.75
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889700	0	32	-1.0	-50.96	298.06	1.86	-49.10
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004889701	0	33	-1.0	-58.06	302.44	2.78	-55.28
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004889702	0	31	-1.0	-56.90	292.45	0.94	-55.96
COCC=CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889703	0	34	-1.0	-55.37	310.88	1.19	-54.18
CC1=CON=C1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889704	0	32	-1.0	-57.76	297.30	1.73	-56.03
CN1N=NC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)=N1	REAL250004889705	0	31	-1.0	-56.13	295.25	-0.48	-56.61
CC1=COC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)=C1	REAL250004889706	0	33	-1.0	-56.49	305.89	2.53	-53.96
CC1=C(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)NC=N1	REAL250004889707	0	33	-1.0	-54.44	300.70	1.86	-52.58
CCCC(CC)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889708	0	41	-1.0	-52.54	341.54	4.30	-48.24
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889709	0	39	-1.0	-49.64	325.80	3.73	-45.91
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004889710	0	34	-1.0	-55.84	308.89	2.54	-53.30
CC1COC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C1	REAL250004889711	0	37	-1.0	-57.00	320.75	2.62	-54.38
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004889712	0	37	-1.0	-54.10	318.63	4.47	-49.63
C#CCSCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889713	0	32	-1.0	-54.50	314.25	3.38	-51.12
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004889714	0	31	-1.0	-62.95	293.05	1.23	-61.72
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004889715	0	32	-1.0	-51.29	298.94	1.92	-49.37
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004889716	0	37	-1.0	-56.15	319.92	4.12	-52.03
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004889717	0	37	-1.0	-53.99	319.34	3.85	-50.14
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889718	0	39	-1.0	-50.68	335.49	4.10	-46.58
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004889719	0	30	-1.0	-49.69	290.43	1.95	-47.74
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004889720	0	37	-1.0	-53.22	319.10	3.83	-49.39
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004889721	0	39	-1.0	-52.25	333.40	4.23	-48.02
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004889722	0	33	-1.0	-57.24	295.12	2.91	-54.33
COC1(CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F)CC1	REAL250004889723	0	37	-1.0	-56.12	324.60	3.03	-53.09
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004889724	0	33	-1.0	-54.48	302.43	3.13	-51.35
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004889725	0	35	-1.0	-47.80	309.37	2.83	-44.97
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004889726	0	35	-1.0	-56.17	310.01	2.68	-53.49
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889727	0	39	-1.0	-51.98	341.10	4.30	-47.68
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004889728	0	31	-1.0	-48.26	295.43	2.75	-45.51
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004889729	0	31	-1.0	-61.09	291.44	2.58	-58.51
C=C(C)CCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889730	0	36	-1.0	-51.62	319.87	3.53	-48.09
CCC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C(C)C	REAL250004889731	0	41	-1.0	-51.08	334.35	4.66	-46.42
CC(=CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C(C)C	REAL250004889732	0	39	-1.0	-53.73	331.63	4.03	-49.70
CC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)=C1CC1	REAL250004889733	0	34	-1.0	-55.96	308.84	3.88	-52.08
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004889734	0	33	-1.0	-49.47	296.75	2.91	-46.56
CCC(F)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889735	0	32	-1.0	-50.90	291.91	2.35	-48.55
CC1CC(C)(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C1	REAL250004889736	0	39	-1.0	-53.97	325.88	3.68	-50.29
CC1=C(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)CCO1	REAL250004889737	0	35	-1.0	-53.74	308.60	2.17	-51.57
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004889738	0	33	-1.0	-52.20	301.62	-1.63	-53.83
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004889739	0	30	-1.0	-48.48	281.25	2.42	-46.06
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004889740	0	31	-1.0	-53.71	294.27	0.70	-53.01
CC(C)=CCCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889741	0	39	-1.0	-52.00	337.74	4.31	-47.69
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004889742	0	34	-1.0	-54.52	309.51	3.73	-50.79
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889743	0	37	-1.0	-55.95	325.31	4.44	-51.51
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004889744	0	37	-1.0	-50.01	329.84	2.35	-47.66
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889745	0	33	-1.0	-53.98	295.84	3.00	-50.98
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889746	0	39	-1.0	-54.42	336.31	4.31	-50.11
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004889747	0	35	-1.0	-55.54	308.08	1.49	-54.05
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004889748	0	37	-1.0	-52.91	317.96	3.97	-48.94
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004889749	0	35	-1.0	-52.73	314.59	2.68	-50.05
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889750	0	36	-1.0	-45.48	321.41	2.94	-42.54
CCSCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889751	0	33	-1.0	-53.42	308.47	2.86	-50.56
CC1CCC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)O1	REAL250004889752	0	37	-1.0	-57.46	321.33	2.79	-54.67
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004889753	0	37	-1.0	-53.60	317.55	4.22	-49.38
CCC=CC=CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889754	0	37	-1.0	-54.51	333.79	4.35	-50.16
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004889755	0	37	-1.0	-52.79	319.98	4.05	-48.74
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004889756	0	33	-1.0	-53.87	302.82	1.07	-52.80
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004889757	0	34	-1.0	-57.10	309.52	3.63	-53.47
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004889758	0	35	-1.0	-54.36	308.64	1.73	-52.63
C=CC1(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)CCC1	REAL250004889759	0	37	-1.0	-55.09	319.01	4.12	-50.97
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C[C@H]12	REAL250004889760	0	37	-1.0	-55.60	322.58	4.14	-51.46
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889761	0	33	-1.0	-55.10	296.89	1.50	-53.60
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004889762	0	37	-1.0	-53.90	316.96	4.07	-49.83
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004889763	0	30	-1.0	-51.24	287.46	2.47	-48.77
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004889764	0	30	-1.0	-51.26	287.46	2.47	-48.79
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C[C@@H]12	REAL250004889765	0	37	-1.0	-56.16	323.89	4.18	-51.98
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004889766	0	33	-1.0	-59.25	302.32	2.76	-56.49
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004889767	0	35	-1.0	-51.63	308.22	1.33	-50.30
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)[C@H]1C	REAL250004889768	0	36	-1.0	-52.98	306.67	3.67	-49.31
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889769	0	37	-1.0	-55.27	316.46	1.46	-53.81
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004889770	0	32	-1.0	-57.62	298.92	3.40	-54.22
C#CCOCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889771	0	32	-1.0	-56.90	304.31	2.29	-54.61
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250004889772	0	32	-1.0	-55.00	297.32	3.44	-51.56
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004889773	0	31	-1.0	-51.55	288.90	-1.74	-53.29
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004889774	0	37	-1.0	-54.56	325.95	4.26	-50.30
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)O1	REAL250004889775	0	32	-1.0	-53.70	300.70	-0.71	-54.41
CS(=O)(=O)CCCCS(=O)(=O)[N-]C(=O)C1CC1	REAL250004889776	0	33	-1.0	-58.66	305.49	-1.03	-59.69
CC(C)CC(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250004889777	0	38	-1.0	-56.72	333.19	-0.48	-57.20
CS(=O)(=O)CCCCS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004889778	0	36	-1.0	-58.88	321.15	-0.54	-59.42
CC(C)=CC(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250004889779	0	36	-1.0	-59.30	324.46	-0.56	-59.86
CC1CC1C(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250004889780	0	36	-1.0	-59.34	326.86	-0.36	-59.70
CCC(C)C(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250004889781	0	38	-1.0	-57.82	333.64	-0.52	-58.34
CC(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250004889782	0	29	-1.0	-56.48	274.67	-2.61	-59.09
CC(C)(C)C(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250004889783	0	38	-1.0	-57.94	335.40	-0.61	-58.55
CC(C)C(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250004889784	0	35	-1.0	-57.20	315.52	-1.15	-58.35
CCCCC(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250004889785	0	38	-1.0	-57.14	337.96	-0.27	-57.41
CCCC(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250004889786	0	35	-1.0	-57.09	316.47	-1.05	-58.14
CS(=O)(=O)CCCCS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004889787	0	36	-1.0	-57.69	325.91	-0.29	-57.98
C=CCCC(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250004889788	0	36	-1.0	-56.72	329.28	-0.49	-57.21
CCC=CC(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250004889789	0	36	-1.0	-59.50	329.64	-0.43	-59.93
CC=C(C)C(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250004889790	0	36	-1.0	-60.60	325.40	-0.44	-61.04
CC1(C(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O)CC1	REAL250004889791	0	36	-1.0	-59.19	325.18	-0.35	-59.54
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250004889792	0	36	-1.0	-59.32	326.86	-0.36	-59.68
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250004889793	0	36	-1.0	-59.36	326.86	-0.37	-59.73
CCC(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250004889794	0	32	-1.0	-56.67	294.97	-1.82	-58.49
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250004889795	0	36	-1.0	-59.32	326.86	-0.36	-59.68
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C(C)S1	REAL250004889796	0	31	-1.0	-51.66	288.28	2.59	-49.07
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C2CC2)=C(C)S1	REAL250004889797	0	31	-1.0	-48.42	278.22	3.10	-45.32
CC1=C(C)C(S(=O)(=O)[N-]C(=O)CC(C)C)=C(C)S1	REAL250004889798	0	36	-1.0	-47.04	307.50	3.67	-43.37
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C(C)S1	REAL250004889799	0	31	-1.0	-51.60	288.60	2.59	-49.01
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C2CCC2)=C(C)S1	REAL250004889800	0	34	-1.0	-48.28	294.34	3.57	-44.71
CCOCC(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250004889801	0	34	-1.0	-49.79	303.85	2.65	-47.14
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250004889802	0	34	-1.0	-49.64	298.77	3.61	-46.03
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C2CC2C)=C(C)S1	REAL250004889803	0	34	-1.0	-49.05	299.50	3.74	-45.31
CSCC(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250004889804	0	31	-1.0	-48.23	292.34	2.73	-45.50
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250004889805	0	36	-1.0	-47.97	307.94	3.60	-44.37
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C(C)S1	REAL250004889806	0	36	-1.0	-48.20	309.71	3.50	-44.70
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C(C)C)=C(C)S1	REAL250004889807	0	33	-1.0	-47.44	289.82	2.96	-44.48
CCCCC(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250004889808	0	36	-1.0	-47.41	312.27	3.85	-43.56
CCCC(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250004889809	0	33	-1.0	-47.16	290.77	3.07	-44.09
CC1=C(C)C(S(=O)(=O)[N-]C(=O)CC2CC2)=C(C)S1	REAL250004889810	0	34	-1.0	-47.33	298.54	3.82	-43.51
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250004889811	0	34	-1.0	-49.94	302.22	2.39	-47.55
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250004889812	0	34	-1.0	-49.94	302.22	2.39	-47.55
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250004889813	0	34	-1.0	-46.99	303.59	3.63	-43.36
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C(C)S1	REAL250004889814	0	35	-1.0	-47.75	303.15	4.06	-43.69
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250004889815	0	34	-1.0	-49.78	303.95	3.66	-46.12
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C(C)S1	REAL250004889816	0	35	-1.0	-51.21	306.27	4.19	-47.02
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C(C)S1	REAL250004889817	0	35	-1.0	-51.13	307.40	4.30	-46.83
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250004889818	0	34	-1.0	-50.73	299.71	3.66	-47.07
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C(C)S1	REAL250004889819	0	34	-1.0	-49.06	296.80	3.71	-45.35
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250004889820	0	35	-1.0	-48.83	318.06	4.37	-44.46
CC1=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C(C)S1	REAL250004889821	0	34	-1.0	-49.57	301.20	3.77	-45.80
CC1=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C(C)S1	REAL250004889822	0	34	-1.0	-49.55	301.20	3.77	-45.78
CCC(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250004889823	0	30	-1.0	-46.92	269.28	2.30	-44.62
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C(C)S1	REAL250004889824	0	35	-1.0	-49.54	310.57	4.54	-45.00
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C(C)S1	REAL250004889825	0	31	-1.0	-46.86	284.89	3.16	-43.70
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C(C)CF)=C(C)S1	REAL250004889826	0	33	-1.0	-42.75	295.80	3.08	-39.67
CC1=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C(C)S1	REAL250004889827	0	32	-1.0	-43.32	298.10	3.46	-39.86
CC1=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C(C)S1	REAL250004889828	0	32	-1.0	-55.50	294.09	3.34	-52.16
CC(C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C)=C1CC1	REAL250004889829	0	35	-1.0	-50.79	312.50	4.61	-46.18
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250004889830	0	33	-1.0	-46.15	297.24	3.11	-43.04
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C2CC2F)=C(C)S1	REAL250004889831	0	31	-1.0	-43.89	284.91	3.16	-40.73
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C(C)S1	REAL250004889832	0	35	-1.0	-49.52	313.17	4.48	-45.04
CC1=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C(C)S1	REAL250004889833	0	34	-1.0	-49.57	301.20	3.77	-45.80
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250004889834	0	34	-1.0	-49.71	301.16	2.39	-47.32
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250004889835	0	33	-1.0	-50.26	299.97	4.20	-46.06
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1=CC=CO1	REAL250004889836	0	32	-1.0	-52.27	294.86	0.84	-51.43
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1CC1	REAL250004889837	0	32	-1.0	-49.49	285.32	1.34	-48.15
CC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889838	0	37	-1.0	-47.69	313.02	1.92	-45.77
CCCCCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889839	0	40	-1.0	-47.83	339.29	2.88	-44.95
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1=COC=C1	REAL250004889840	0	32	-1.0	-52.31	295.17	0.83	-51.48
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1CCC1	REAL250004889841	0	35	-1.0	-49.39	301.51	1.84	-47.55
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1CCCC1	REAL250004889842	0	38	-1.0	-49.23	319.16	2.44	-46.79
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889843	0	40	-1.0	-46.64	327.99	2.44	-44.20
CCOCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889844	0	35	-1.0	-50.32	309.37	0.90	-49.42
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889845	0	35	-1.0	-50.15	304.19	1.85	-48.30
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889846	0	40	-1.0	-48.05	335.36	2.61	-45.44
CC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889847	0	35	-1.0	-49.98	306.69	2.01	-47.97
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889848	0	40	-1.0	-47.77	329.32	3.12	-44.65
CSCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889849	0	32	-1.0	-48.83	297.86	0.98	-47.85
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889850	0	37	-1.0	-48.58	313.47	1.85	-46.73
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889851	0	37	-1.0	-48.93	315.23	1.75	-47.18
CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889852	0	34	-1.0	-48.11	295.34	1.21	-46.90
CCCCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889853	0	37	-1.0	-47.93	317.79	2.10	-45.83
CCCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889854	0	34	-1.0	-47.80	296.29	1.32	-46.48
O=C(CC1CC1)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889855	0	35	-1.0	-48.41	305.74	2.09	-46.32
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889856	0	35	-1.0	-50.56	307.74	0.63	-49.93
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889857	0	35	-1.0	-50.56	307.74	0.63	-49.93
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889858	0	40	-1.0	-49.71	329.46	2.23	-47.48
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889859	0	38	-1.0	-51.06	325.81	2.73	-48.33
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1=COC=N1	REAL250004889860	0	31	-1.0	-53.70	289.69	-2.65	-56.35
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889861	0	36	-1.0	-50.53	322.28	1.47	-49.06
C=CCCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889862	0	35	-1.0	-47.61	309.11	1.88	-45.73
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889863	0	38	-1.0	-48.01	327.91	2.88	-45.13
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889864	0	40	-1.0	-48.11	329.37	2.41	-45.70
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889865	0	40	-1.0	-48.75	334.97	2.61	-46.14
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1CC=CC1	REAL250004889866	0	36	-1.0	-48.76	310.34	2.33	-46.43
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889867	0	38	-1.0	-48.76	322.71	2.62	-46.14
CCC=CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889868	0	35	-1.0	-50.12	309.47	1.92	-48.20
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)CC1	REAL250004889869	0	38	-1.0	-51.10	327.86	2.53	-48.57
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1=COCC1	REAL250004889870	0	34	-1.0	-50.31	302.57	0.40	-49.91
CC(C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1CC1	REAL250004889871	0	38	-1.0	-48.43	325.29	2.68	-45.75
CC1(C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)CCC1	REAL250004889872	0	38	-1.0	-50.35	320.16	2.36	-47.99
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889873	0	38	-1.0	-47.90	330.60	2.66	-45.24
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1=CCCC1	REAL250004889874	0	36	-1.0	-51.86	312.84	2.44	-49.42
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889875	0	36	-1.0	-51.72	313.98	2.55	-49.17
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889876	0	35	-1.0	-51.21	305.23	1.92	-49.29
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)C1	REAL250004889877	0	38	-1.0	-49.30	321.26	2.43	-46.87
CC1(C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)CC1	REAL250004889878	0	35	-1.0	-50.05	305.02	2.01	-48.04
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889879	0	38	-1.0	-49.47	321.92	2.55	-46.92
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889880	0	38	-1.0	-49.49	321.92	2.55	-46.94
CC1(C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)COC1	REAL250004889881	0	36	-1.0	-45.88	311.95	-0.33	-46.21
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889882	0	36	-1.0	-49.40	323.58	2.62	-46.78
CC1(CC(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)CC1	REAL250004889883	0	38	-1.0	-48.15	326.00	2.56	-45.59
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889884	0	40	-1.0	-47.81	331.25	2.59	-45.22
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889885	0	35	-1.0	-49.99	306.66	2.01	-47.98
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889886	0	35	-1.0	-50.03	306.67	2.01	-48.02
CCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889887	0	31	-1.0	-47.54	274.80	0.55	-46.99
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889888	0	38	-1.0	-51.52	326.20	2.61	-48.91
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889889	0	38	-1.0	-50.11	328.10	2.77	-47.34
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889890	0	38	-1.0	-49.89	325.97	2.62	-47.27
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889891	0	38	-1.0	-48.68	323.99	2.14	-46.54
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889892	0	38	-1.0	-49.55	322.62	2.78	-46.77
N#CCCCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889893	0	35	-1.0	-51.56	317.15	1.83	-49.73
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889894	0	38	-1.0	-48.58	325.07	2.72	-45.86
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1CC12CC2	REAL250004889895	0	36	-1.0	-50.49	317.76	2.80	-47.69
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1(F)CC1	REAL250004889896	0	32	-1.0	-48.05	291.98	1.38	-46.67
COC1(C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)CC1	REAL250004889897	0	36	-1.0	-49.76	317.50	0.23	-49.53
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889898	0	38	-1.0	-49.94	330.97	2.69	-47.25
CC(CF)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889899	0	34	-1.0	-43.59	301.14	1.33	-42.26
COCC=CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889900	0	36	-1.0	-51.05	321.74	0.19	-50.86
O=C(COC1CC1)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889901	0	36	-1.0	-51.14	319.74	1.68	-49.46
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889902	0	33	-1.0	-44.98	306.28	1.76	-43.22
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889903	0	33	-1.0	-56.60	302.31	1.64	-54.96
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889904	0	38	-1.0	-47.73	330.75	2.55	-45.18
CC(C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)=C1CC1	REAL250004889905	0	36	-1.0	-51.69	319.70	2.87	-48.82
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889906	0	34	-1.0	-47.04	302.77	1.36	-45.68
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1CC1F	REAL250004889907	0	32	-1.0	-45.21	292.11	1.43	-43.78
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889908	0	36	-1.0	-50.43	320.36	2.73	-47.70
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889909	0	35	-1.0	-49.99	306.66	2.01	-47.98
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889910	0	35	-1.0	-50.50	307.74	0.63	-49.87
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)[C@H]1C	REAL250004889911	0	38	-1.0	-50.85	326.15	2.64	-48.21
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889912	0	34	-1.0	-52.30	315.16	1.43	-50.87
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250004889913	0	34	-1.0	-51.26	308.15	2.50	-48.76
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)[C@H]1CC(=O)N1	REAL250004889914	0	33	-1.0	-47.63	299.23	-3.09	-50.72
O=C([N-]S(=O)(=O)CCC(F)(F)C(F)(F)F)C1CC1	REAL250004889915	0	27	-1.0	-44.31	270.99	1.91	-42.40
CC(=O)[N-]S(=O)(=O)CCC(F)(F)C(F)(F)F	REAL250004889916	0	23	-1.0	-42.37	240.16	0.33	-42.04
CC(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)C(F)(F)F	REAL250004889917	0	29	-1.0	-42.97	281.03	1.79	-41.18
CCCC(=O)[N-]S(=O)(=O)CCC(F)(F)C(F)(F)F	REAL250004889918	0	29	-1.0	-42.81	281.97	1.89	-40.92
CCC(=O)[N-]S(=O)(=O)CCC(F)(F)C(F)(F)F	REAL250004889919	0	26	-1.0	-42.47	260.47	1.13	-41.34
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)[N-]C(=O)C1CC1	REAL250004889920	0	35	-1.0	-48.35	310.73	4.40	-43.95
CC(=O)[N-]S(=O)(=O)CC1=C(C)C=C(C#N)C=C1C	REAL250004889921	0	31	-1.0	-46.61	278.75	2.88	-43.73
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)C	REAL250004889922	0	37	-1.0	-47.13	319.60	4.34	-42.79
CCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=C(C#N)C=C1C	REAL250004889923	0	37	-1.0	-46.98	320.56	4.44	-42.54
CCC(=O)[N-]S(=O)(=O)CC1=C(C)C=C(C#N)C=C1C	REAL250004889924	0	34	-1.0	-46.58	299.06	3.68	-42.90
CCCCCCOCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004889925	0	43	-1.0	-54.20	352.66	4.52	-49.68
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)O2)CCC1	REAL250004889926	0	28	-1.0	-50.43	269.20	2.06	-48.37
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004889927	0	35	-1.0	-57.93	305.73	2.49	-55.44
CC1(S(=O)(=O)[N-]C(=O)CCC2=CSC=C2)CCC1	REAL250004889928	0	34	-1.0	-50.64	303.48	3.87	-46.77
CC1(S(=O)(=O)[N-]C(=O)C2CCOCC2)CCC1	REAL250004889929	0	35	-1.0	-52.82	285.31	1.28	-51.54
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(F)=C2)CCC1	REAL250004889930	0	31	-1.0	-47.53	282.41	3.68	-43.85
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004889931	0	34	-1.0	-56.89	300.99	3.82	-53.07
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004889932	0	35	-1.0	-56.00	306.58	3.65	-52.35
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=C2)CCC1	REAL250004889933	0	32	-1.0	-55.02	290.56	3.94	-51.08
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(F)=C2)CCC1	REAL250004889934	0	34	-1.0	-51.38	298.64	4.19	-47.19
CC1(S(=O)(=O)[N-]C(=O)CC2CCCCC2)CCC1	REAL250004889935	0	40	-1.0	-52.39	311.93	4.39	-48.00
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004889936	0	38	-1.0	-55.41	322.43	4.61	-50.80
CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC(F)=C2)CCC1	REAL250004889937	0	31	-1.0	-48.60	282.72	3.69	-44.91
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004889938	0	38	-1.0	-56.94	320.41	3.49	-53.45
CC1(S(=O)(=O)[N-]C(=O)CN2CCSC2=O)CCC1	REAL250004889939	0	33	-1.0	-59.14	295.97	1.50	-57.64
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C(C)S1	REAL250004889940	0	34	-1.0	-55.68	300.88	3.96	-51.72
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004889941	0	37	-1.0	-53.02	313.50	4.81	-48.21
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1F	REAL250004889942	0	34	-1.0	-55.67	296.42	4.26	-51.41
COC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CC=C1C	REAL250004889943	0	38	-1.0	-56.90	319.25	3.59	-53.31
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004889944	0	34	-1.0	-50.82	296.83	0.28	-50.54
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004889945	0	37	-1.0	-53.39	316.71	3.87	-49.52
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)CCC1	REAL250004889946	0	38	-1.0	-54.60	297.86	3.99	-50.61
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2Cl)CCC1	REAL250004889947	0	31	-1.0	-56.47	282.25	4.03	-52.44
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)CCC1	REAL250004889948	0	31	-1.0	-51.09	276.12	3.62	-47.47
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)C=C2)CCC1	REAL250004889949	0	31	-1.0	-51.39	286.44	4.07	-47.32
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)CCC1	REAL250004889950	0	30	-1.0	-53.46	264.69	1.78	-51.68
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)CCC1	REAL250004889951	0	31	-1.0	-51.32	282.33	3.25	-48.07
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C([N+](=O)[O-])C=C2)CCC1	REAL250004889952	0	33	-1.0	-46.98	297.90	4.22	-42.76
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)SC=C1	REAL250004889953	0	31	-1.0	-54.49	277.82	3.12	-51.37
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)S1	REAL250004889954	0	31	-1.0	-56.02	282.74	3.27	-52.75
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=C2)CCC1	REAL250004889955	0	31	-1.0	-54.79	286.58	4.04	-50.75
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)CCC1	REAL250004889956	0	32	-1.0	-55.72	284.67	2.83	-52.89
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004889957	0	35	-1.0	-55.20	299.12	2.87	-52.33
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)CCC1	REAL250004889958	0	31	-1.0	-61.58	274.28	3.61	-57.97
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)CCC1	REAL250004889959	0	31	-1.0	-57.19	269.72	3.55	-53.64
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2)CCC1	REAL250004889960	0	37	-1.0	-51.97	313.49	4.94	-47.03
CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2)CCC1	REAL250004889961	0	37	-1.0	-53.18	294.26	3.69	-49.49
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004889962	0	40	-1.0	-56.43	329.88	5.47	-50.96
CC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2)CCC1	REAL250004889963	0	28	-1.0	-55.95	260.89	2.42	-53.53
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=C(F)C=C2)CCC1	REAL250004889964	0	37	-1.0	-49.18	319.91	5.01	-44.17
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=CO1	REAL250004889965	0	31	-1.0	-55.13	270.46	2.21	-52.92
CC1(S(=O)(=O)[N-]C(=O)CC2C=CCC2)CCC1	REAL250004889966	0	35	-1.0	-53.66	287.69	3.66	-50.00
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004889967	0	38	-1.0	-59.03	324.78	3.27	-55.76
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(N2)SC=C3)CCC1	REAL250004889968	0	32	-1.0	-53.63	293.31	2.36	-51.27
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004889969	0	32	-1.0	-54.50	288.72	3.84	-50.66
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1(C)C	REAL250004889970	0	44	-1.0	-55.55	345.94	5.54	-50.01
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004889971	0	40	-1.0	-52.13	334.91	5.61	-46.52
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004889972	0	35	-1.0	-59.60	299.20	2.85	-56.75
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004889973	0	38	-1.0	-52.56	321.60	3.44	-49.12
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3OCOC3=C2)CCC1	REAL250004889974	0	34	-1.0	-54.88	295.75	2.23	-52.65
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2)CCC1	REAL250004889975	0	32	-1.0	-50.34	290.53	3.95	-46.39
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004889976	0	34	-1.0	-55.64	285.73	4.17	-51.47
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004889977	0	37	-1.0	-56.15	307.13	4.84	-51.31
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CC(C)=C1	REAL250004889978	0	37	-1.0	-58.44	312.53	4.88	-53.56
CC1(S(=O)(=O)[N-]C(=O)CCC2CCCC2)CCC1	REAL250004889979	0	40	-1.0	-52.00	317.79	4.53	-47.47
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004889980	0	38	-1.0	-55.25	320.98	3.80	-51.45
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)CCC1	REAL250004889981	0	31	-1.0	-55.31	276.26	3.60	-51.71
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=C2)CCC1	REAL250004889982	0	34	-1.0	-49.51	298.51	4.21	-45.30
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CS2)CCC1	REAL250004889983	0	28	-1.0	-54.99	260.91	2.48	-52.51
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2F)CCC1	REAL250004889984	0	31	-1.0	-54.48	280.67	3.68	-50.80
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1C	REAL250004889985	0	40	-1.0	-54.05	330.52	5.34	-48.71
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004889986	0	40	-1.0	-56.64	332.96	2.89	-53.75
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=NN1C	REAL250004889987	0	34	-1.0	-55.50	289.66	1.69	-53.81
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004889988	0	40	-1.0	-51.83	336.18	3.17	-48.66
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004889989	0	37	-1.0	-49.94	315.73	1.96	-47.98
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004889990	0	33	-1.0	-60.05	287.16	2.26	-57.79
CC1(S(=O)(=O)[N-]C(=O)C2=C3N=CC=CN3N=C2)CCC1	REAL250004889991	0	33	-1.0	-69.50	293.43	2.40	-67.10
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004889992	0	37	-1.0	-56.80	312.61	5.00	-51.80
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(C)=C1	REAL250004889993	0	37	-1.0	-55.82	307.15	4.85	-50.97
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2F)CCC1	REAL250004889994	0	34	-1.0	-55.96	297.52	4.17	-51.79
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004889995	0	38	-1.0	-55.79	321.10	4.65	-51.14
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004889996	0	34	-1.0	-57.99	291.12	4.22	-53.77
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1C	REAL250004889997	0	37	-1.0	-58.55	308.09	4.76	-53.79
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004889998	0	38	-1.0	-56.46	318.65	4.51	-51.95
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004889999	0	38	-1.0	-54.74	321.61	3.44	-51.30
CC1(S(=O)(=O)[N-]C(=O)CCC2CCCCC2)CCC1	REAL250004890000	0	43	-1.0	-51.62	334.28	5.12	-46.50
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)S1	REAL250004890001	0	33	-1.0	-53.73	294.83	1.91	-51.82
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004890002	0	31	-1.0	-55.05	274.13	1.24	-53.81
CC1(S(=O)(=O)[N-]C(=O)C2CC=CCC2)CCC1	REAL250004890003	0	35	-1.0	-52.53	286.09	3.59	-48.94
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C(C)O1	REAL250004890004	0	34	-1.0	-55.68	292.37	3.04	-52.64
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890005	0	38	-1.0	-55.67	319.57	5.18	-50.49
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890006	0	38	-1.0	-55.94	322.42	4.61	-51.33
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)S2)CCC1	REAL250004890007	0	28	-1.0	-49.87	277.92	3.10	-46.77
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890008	0	38	-1.0	-55.31	323.44	5.31	-50.00
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890009	0	37	-1.0	-53.00	309.25	4.68	-48.32
CC1(S(=O)(=O)[N-]C(=O)CN2C=CC=CC2=O)CCC1	REAL250004890010	0	34	-1.0	-62.03	296.27	2.77	-59.26
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCCC3=C2)CCC1	REAL250004890011	0	38	-1.0	-58.65	315.28	5.46	-53.19
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004890012	0	38	-1.0	-56.76	324.78	3.29	-53.47
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)C=C2)CCC1	REAL250004890013	0	35	-1.0	-57.96	304.21	0.34	-57.62
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2F)CCC1	REAL250004890014	0	37	-1.0	-54.92	319.06	4.98	-49.94
CC1(S(=O)(=O)[N-]C(=O)CSCC#N)CCC1	REAL250004890015	0	29	-1.0	-54.16	275.97	2.22	-51.94
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CC=C3O2)CCC1	REAL250004890016	0	34	-1.0	-57.00	299.20	3.84	-53.16
CC(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CC=C1	REAL250004890017	0	40	-1.0	-51.41	326.94	5.35	-46.06
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890018	0	32	-1.0	-57.76	271.66	3.32	-54.44
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(CCC3)S2)CCC1	REAL250004890019	0	35	-1.0	-57.19	306.79	4.50	-52.69
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004890020	0	38	-1.0	-55.25	323.42	5.33	-49.92
COC(=O)NCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890021	0	32	-1.0	-47.37	281.59	-1.75	-49.12
CSC(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890022	0	31	-1.0	-53.70	273.59	2.16	-51.54
CCSCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890023	0	34	-1.0	-49.18	298.29	3.28	-45.90
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890024	0	34	-1.0	-56.60	295.54	3.05	-53.55
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(N)=O)=C2)CCC1	REAL250004890025	0	35	-1.0	-67.94	304.22	0.33	-67.61
CN1CCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1=O	REAL250004890026	0	38	-1.0	-51.75	310.53	1.71	-50.04
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=CC1=O	REAL250004890027	0	34	-1.0	-49.78	294.52	2.33	-47.45
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890028	0	38	-1.0	-55.14	317.60	3.41	-51.73
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=NN1C	REAL250004890029	0	37	-1.0	-56.08	311.98	2.42	-53.66
CCCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=NN1C	REAL250004890030	0	40	-1.0	-56.67	333.47	3.20	-53.47
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890031	0	34	-1.0	-50.31	294.23	1.17	-49.14
CC1(S(=O)(=O)[N-]C(=O)CCC2CCCO2)CCC1	REAL250004890032	0	38	-1.0	-53.55	310.00	2.25	-51.30
CC1(S(=O)(=O)[N-]C(=O)C2COCCO2)CCC1	REAL250004890033	0	33	-1.0	-53.49	277.15	0.43	-53.06
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890034	0	33	-1.0	-49.41	286.20	2.84	-46.57
CC1(S(=O)(=O)[N-]C(=O)COC2CCCCC2)CCC1	REAL250004890035	0	41	-1.0	-54.98	328.57	4.04	-50.94
CCOCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890036	0	37	-1.0	-53.08	309.12	1.96	-51.12
CC(C)OCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890037	0	37	-1.0	-49.75	307.89	1.94	-47.81
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890038	0	35	-1.0	-57.27	302.61	1.16	-56.11
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890039	0	32	-1.0	-61.77	275.08	1.99	-59.78
CC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2CCCC3)CCC1	REAL250004890040	0	37	-1.0	-59.61	308.37	3.40	-56.21
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C([N+](=O)[O-])N2)CCC1	REAL250004890041	0	31	-1.0	-45.22	286.67	2.77	-42.45
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890042	0	35	-1.0	-52.40	304.68	2.30	-50.10
CC1(S(=O)(=O)[N-]C(=O)COCC2CC2)CCC1	REAL250004890043	0	35	-1.0	-54.83	298.34	2.96	-51.87
CC(C)(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890044	0	40	-1.0	-50.68	333.07	2.33	-48.35
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004890045	0	34	-1.0	-57.30	291.12	4.23	-53.07
CC1(S(=O)(=O)[N-]C(=O)CC2CCCC2)CCC1	REAL250004890046	0	37	-1.0	-52.25	295.37	3.77	-48.48
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890047	0	38	-1.0	-63.18	318.90	4.87	-58.31
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1C	REAL250004890048	0	37	-1.0	-56.39	303.22	4.74	-51.65
CC1(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)CCC1	REAL250004890049	0	31	-1.0	-50.93	282.21	3.06	-47.87
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890050	0	42	-1.0	-51.33	326.45	5.14	-46.19
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(CC#N)=C2)CCC1	REAL250004890051	0	35	-1.0	-61.72	311.97	4.72	-57.00
CCC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CC=C1	REAL250004890052	0	40	-1.0	-52.60	322.14	5.83	-46.77
CCCCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890053	0	39	-1.0	-51.20	318.08	4.26	-46.94
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890054	0	38	-1.0	-54.16	325.58	-0.18	-54.34
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890055	0	34	-1.0	-58.87	292.59	-0.51	-59.38
CC1(S(=O)(=O)[N-]C(=O)CC2CCCO2)CCC1	REAL250004890056	0	35	-1.0	-57.49	288.11	2.11	-55.38
COCCSCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890057	0	35	-1.0	-51.02	310.29	1.55	-49.47
CCOC1CC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890058	0	35	-1.0	-51.35	298.30	1.82	-49.53
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890059	0	32	-1.0	-47.41	276.10	2.15	-45.26
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890060	0	35	-1.0	-47.21	294.92	2.83	-44.38
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890061	0	38	-1.0	-49.09	319.11	3.39	-45.70
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890062	0	34	-1.0	-49.63	291.03	-0.33	-49.96
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890063	0	31	-1.0	-56.85	274.06	2.27	-54.58
CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC=CC=C3)CC2)CCC1	REAL250004890064	0	38	-1.0	-54.34	312.20	5.93	-48.41
C=CCSCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890065	0	32	-1.0	-52.66	289.43	3.04	-49.62
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)OC=C1	REAL250004890066	0	31	-1.0	-56.21	270.04	2.09	-54.12
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C(C)O1	REAL250004890067	0	37	-1.0	-58.58	317.46	3.70	-54.88
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N1C	REAL250004890068	0	35	-1.0	-58.36	293.10	3.87	-54.49
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890069	0	35	-1.0	-57.15	307.71	1.33	-55.82
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890070	0	35	-1.0	-59.03	305.44	4.51	-54.52
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890071	0	34	-1.0	-51.91	292.13	4.24	-47.67
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3OCCC3=C2)CCC1	REAL250004890072	0	36	-1.0	-55.85	305.61	3.40	-52.45
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=NN2)CCC1	REAL250004890073	0	35	-1.0	-50.59	302.70	1.94	-48.65
CC(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)CC(C)(C)C	REAL250004890074	0	45	-1.0	-51.40	338.03	4.67	-46.73
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C(C)N1C	REAL250004890075	0	38	-1.0	-62.43	314.09	4.01	-58.42
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)CCC1	REAL250004890076	0	34	-1.0	-51.49	294.25	3.06	-48.43
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CS2)CCC1	REAL250004890077	0	34	-1.0	-50.97	303.72	4.04	-46.93
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004890078	0	35	-1.0	-54.37	309.77	4.56	-49.81
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890079	0	33	-1.0	-50.46	290.89	2.32	-48.14
CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=CC=C2)CCC1	REAL250004890080	0	38	-1.0	-55.94	326.57	4.42	-51.52
CC1(S(=O)(=O)[N-]C(=O)COC2CCCC2)CCC1	REAL250004890081	0	38	-1.0	-55.12	311.61	3.43	-51.69
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890082	0	37	-1.0	-49.24	311.63	0.48	-48.76
CC1(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)CCC1	REAL250004890083	0	34	-1.0	-50.81	294.49	2.11	-48.70
CN(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)S(C)(=O)=O	REAL250004890084	0	35	-1.0	-67.50	309.84	-1.37	-68.87
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890085	0	34	-1.0	-60.64	288.36	1.17	-59.47
CC(C)SCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890086	0	34	-1.0	-53.18	294.89	3.11	-50.07
CCCCSCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890087	0	37	-1.0	-52.35	319.61	4.06	-48.29
CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC=C2F)CCC1	REAL250004890088	0	31	-1.0	-56.03	280.68	3.68	-52.35
CC1=CC(OCC(=O)[N-]S(=O)(=O)C2(C)CCC2)=NO1	REAL250004890089	0	34	-1.0	-56.52	300.85	0.88	-55.64
CC1(S(=O)(=O)[N-]C(=O)CCN2C=CC=CC2=O)CCC1	REAL250004890090	0	37	-1.0	-60.14	317.29	3.21	-56.93
CC1(S(=O)(=O)[N-]C(=O)CCCCNC(N)=O)CCC1	REAL250004890091	0	39	-1.0	-59.28	328.81	-1.74	-61.02
CSCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890092	0	31	-1.0	-49.21	276.82	2.39	-46.82
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890093	0	37	-1.0	-53.58	311.49	3.59	-49.99
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890094	0	36	-1.0	-52.04	309.51	2.90	-49.14
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890095	0	40	-1.0	-48.67	329.49	0.89	-47.78
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890096	0	36	-1.0	-51.29	312.30	3.06	-48.23
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=CNN=C32)CCC1	REAL250004890097	0	34	-1.0	-74.44	296.36	2.34	-72.10
CC1(S(=O)(=O)[N-]C(=O)C2=C3NN=CC3=CC=C2)CCC1	REAL250004890097	1	34	-1.0	-60.04	294.14	2.33	-57.71
CC1(S(=O)(=O)[N-]C(=O)C2CC2(Cl)Cl)CCC1	REAL250004890098	0	28	-1.0	-47.74	272.74	3.00	-44.74
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)S1	REAL250004890099	0	34	-1.0	-55.68	304.23	4.06	-51.62
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1C	REAL250004890100	0	41	-1.0	-62.40	335.92	4.89	-57.51
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890101	0	38	-1.0	-62.97	318.44	4.62	-58.35
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2[N+](=O)[O-])CCC1	REAL250004890102	0	33	-1.0	-68.97	294.24	4.61	-64.36
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC([N+](=O)[O-])=C2)CCC1	REAL250004890103	0	33	-1.0	-56.56	298.04	4.19	-52.37
CCCCCCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890104	0	45	-1.0	-51.46	361.08	5.83	-45.63
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890105	0	35	-1.0	-62.65	297.05	3.95	-58.70
CCCCCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890106	0	42	-1.0	-51.29	339.58	5.04	-46.25
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CC=C1	REAL250004890107	0	40	-1.0	-54.17	324.52	5.05	-49.12
COC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CC=C1	REAL250004890108	0	38	-1.0	-56.83	324.43	4.18	-52.65
CC1(S(=O)(=O)[N-]C(=O)CCCC2=CC=CC=C2)CCC1	REAL250004890109	0	40	-1.0	-52.89	334.99	5.73	-47.16
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890110	0	37	-1.0	-50.43	313.07	1.71	-48.72
CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=CC=CC3=N2)CCC1	REAL250004890111	0	34	-1.0	-65.01	298.46	3.87	-61.14
CCCSCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890112	0	34	-1.0	-52.45	298.11	3.28	-49.17
CC(=CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CC1	REAL250004890113	0	35	-1.0	-53.68	289.70	3.85	-49.83
COC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CC=N1	REAL250004890114	0	34	-1.0	-54.12	297.08	0.26	-53.86
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(Cl)=C2)CCC1	REAL250004890115	0	30	-1.0	-48.57	281.76	2.20	-46.37
CC1(S(=O)(=O)[N-]C(=O)C2=CNC(C(N)=O)=C2)CCC1	REAL250004890116	0	33	-1.0	-66.56	293.26	-1.94	-68.50
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2OCO3)CCC1	REAL250004890117	0	34	-1.0	-62.26	295.08	2.82	-59.44
CC1(S(=O)(=O)[N-]C(=O)C=C(C2CC2)C2CC2)CCC1	REAL250004890118	0	39	-1.0	-54.04	313.09	5.01	-49.03
CC(=CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CC=C1	REAL250004890119	0	38	-1.0	-53.54	321.91	5.40	-48.14
CC1(S(=O)(=O)[N-]C(=O)C=C2CCCC2)CCC1	REAL250004890120	0	35	-1.0	-55.54	287.52	3.73	-51.81
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890121	0	34	-1.0	-52.37	290.60	2.29	-50.08
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890122	0	38	-1.0	-59.36	321.06	3.78	-55.58
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004890123	0	37	-1.0	-53.49	316.31	2.73	-50.76
CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)N=CS2)CCC1	REAL250004890124	0	27	-1.0	-53.57	269.81	1.04	-52.53
CCCCSC(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890125	0	40	-1.0	-53.54	338.16	4.62	-48.92
CC1(S(=O)(=O)[N-]C(=O)CCC2=NC=CS2)CCC1	REAL250004890126	0	33	-1.0	-51.89	298.29	2.06	-49.83
CC(C)CCSCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890127	0	40	-1.0	-52.23	337.18	4.57	-47.66
CCOC(CC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890128	0	37	-1.0	-54.19	308.20	2.90	-51.29
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890129	0	40	-1.0	-55.36	328.49	3.55	-51.81
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890130	0	37	-1.0	-52.99	304.75	3.95	-49.04
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)S1	REAL250004890131	0	34	-1.0	-52.28	304.21	4.05	-48.23
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)SC=C1	REAL250004890132	0	34	-1.0	-54.75	298.30	3.83	-50.92
CC1(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)CCC1	REAL250004890133	0	30	-1.0	-67.16	273.62	-1.74	-68.90
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2CCC3)CCC1	REAL250004890134	0	38	-1.0	-59.17	312.21	5.40	-53.77
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890135	0	40	-1.0	-57.74	333.73	3.12	-54.62
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890136	0	38	-1.0	-55.77	318.56	3.64	-52.13
CC(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CC1	REAL250004890137	0	37	-1.0	-51.18	300.15	3.95	-47.23
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890138	0	43	-1.0	-52.65	322.35	4.63	-48.02
CC1(S(=O)(=O)[N-]C(=O)CC(C2CC2)C2CC2)CCC1	REAL250004890139	0	41	-1.0	-50.99	330.65	5.36	-45.63
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)S1	REAL250004890140	0	33	-1.0	-54.03	299.30	2.08	-51.95
C=CCCOCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890141	0	35	-1.0	-53.89	300.97	2.74	-51.15
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(=O)N1	REAL250004890142	0	34	-1.0	-69.47	293.92	1.38	-68.09
COCCOCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890143	0	38	-1.0	-51.38	321.24	0.46	-50.92
CC1(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)CCC1	REAL250004890144	0	32	-1.0	-47.86	272.66	-1.27	-49.13
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890145	0	40	-1.0	-54.87	329.88	3.64	-51.23
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890146	0	40	-1.0	-54.01	327.23	3.47	-50.54
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890147	0	43	-1.0	-54.80	347.45	4.16	-50.64
COCCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890148	0	37	-1.0	-50.71	308.76	1.77	-48.94
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890149	0	38	-1.0	-54.54	321.20	3.42	-51.12
CN1N=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1C1CC1	REAL250004890150	0	38	-1.0	-56.00	317.80	3.06	-52.94
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3COCC3=C2)CCC1	REAL250004890151	0	36	-1.0	-55.92	305.71	2.85	-53.07
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)S1	REAL250004890152	0	30	-1.0	-54.42	277.81	1.33	-53.09
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CSC=N2)CCC1	REAL250004890153	0	31	-1.0	-57.74	288.45	1.84	-55.90
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890154	0	31	-1.0	-51.44	266.67	1.64	-49.80
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)N=C2)CCC1	REAL250004890155	0	34	-1.0	-50.35	301.62	-1.39	-51.74
CC1(S(=O)(=O)[N-]C(=O)C2(C(F)(F)F)CC2)CCC1	REAL250004890156	0	31	-1.0	-49.04	277.70	3.23	-45.81
CN1C=C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004890157	0	34	-1.0	-54.67	295.05	1.91	-52.76
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890158	0	37	-1.0	-53.00	311.01	3.10	-49.90
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890159	0	37	-1.0	-53.32	313.50	4.80	-48.52
CC1(S(=O)(=O)[N-]C(=O)C2CCCCCC2)CCC1	REAL250004890160	0	40	-1.0	-53.19	305.33	4.19	-49.00
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C#N)C=C2)CCC1	REAL250004890161	0	35	-1.0	-48.74	312.95	4.53	-44.21
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2F)CCC1	REAL250004890162	0	31	-1.0	-60.41	280.57	3.67	-56.74
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCOCC2)CCC1	REAL250004890163	0	38	-1.0	-51.60	299.11	1.65	-49.95
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1C	REAL250004890164	0	40	-1.0	-57.90	336.91	3.09	-54.81
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004890165	0	43	-1.0	-52.03	332.78	4.99	-47.04
CCCC(C)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890166	0	39	-1.0	-50.94	310.04	3.91	-47.03
CCSC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)C	REAL250004890167	0	40	-1.0	-54.25	329.09	4.40	-49.85
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890168	0	42	-1.0	-51.07	327.20	4.42	-46.65
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890169	0	34	-1.0	-61.59	295.67	4.28	-57.31
CC1(S(=O)(=O)[N-]C(=O)CCN2CCCC2=O)CCC1	REAL250004890170	0	38	-1.0	-58.80	318.14	2.21	-56.59
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890171	0	40	-1.0	-53.78	330.29	5.30	-48.48
CC1(S(=O)(=O)[N-]C(=O)C2CCCOC2)CCC1	REAL250004890172	0	35	-1.0	-50.63	285.45	1.30	-49.33
CC1(S(=O)(=O)[N-]C(=O)C2=CSC=N2)CCC1	REAL250004890173	0	27	-1.0	-58.27	255.56	0.35	-57.92
CC1(S(=O)(=O)[N-]C(=O)CC2CC3CCC2C3)CCC1	REAL250004890174	0	41	-1.0	-53.78	317.42	4.72	-49.06
CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CS2)CCC1	REAL250004890175	0	35	-1.0	-57.01	306.53	4.54	-52.47
CC1(S(=O)(=O)[N-]C(=O)CCCN2C=CC=N2)CCC1	REAL250004890176	0	37	-1.0	-58.61	315.99	2.92	-55.69
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890177	0	41	-1.0	-60.02	342.37	2.29	-57.73
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=CO1	REAL250004890178	0	30	-1.0	-56.43	264.95	-1.24	-57.67
COC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)SC=C1	REAL250004890179	0	32	-1.0	-63.48	289.11	2.68	-60.80
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004890180	0	40	-1.0	-53.83	330.44	5.32	-48.51
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)CCC1	REAL250004890181	0	37	-1.0	-54.27	294.60	3.53	-50.74
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1=O	REAL250004890182	0	34	-1.0	-72.58	293.08	2.65	-69.93
CC1(S(=O)(=O)[N-]C(=O)C2CCC3=CC=CC=C32)CCC1	REAL250004890183	0	38	-1.0	-54.62	309.75	5.39	-49.23
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890184	0	35	-1.0	-54.21	303.72	-1.11	-55.32
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890185	0	40	-1.0	-52.19	328.83	5.42	-46.77
COC(=O)NCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890186	0	38	-1.0	-51.73	325.22	-0.33	-52.06
CC1(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)CCC1	REAL250004890187	0	38	-1.0	-52.73	308.12	4.34	-48.39
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890188	0	42	-1.0	-51.75	330.32	4.39	-47.36
CCC(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)C	REAL250004890189	0	42	-1.0	-50.30	318.42	4.17	-46.13
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CC=C1F	REAL250004890190	0	34	-1.0	-51.61	296.40	4.25	-47.36
CC1(S(=O)(=O)[N-]C(=O)COCC2CCCO2)CCC1	REAL250004890191	0	39	-1.0	-59.80	323.74	1.84	-57.96
CC1(S(=O)(=O)[N-]C(=O)C2=COC3=CC=CC=C23)CCC1	REAL250004890192	0	34	-1.0	-60.10	297.84	3.78	-56.32
CC1(S(=O)(=O)[N-]C(=O)C2COC3=CC=CC=C32)CCC1	REAL250004890193	0	36	-1.0	-53.06	304.23	3.12	-49.94
CC1(S(=O)(=O)[N-]C(=O)C=CC2CCOCC2)CCC1	REAL250004890194	0	39	-1.0	-54.34	320.14	2.65	-51.69
CC1(S(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O)CCC1	REAL250004890195	0	36	-1.0	-65.69	317.22	-0.52	-66.21
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890196	0	34	-1.0	-56.76	292.26	1.82	-54.94
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890197	0	32	-1.0	-54.15	295.51	2.62	-51.53
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890198	0	40	-1.0	-52.43	329.89	5.42	-47.01
CCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004890199	0	34	-1.0	-55.07	295.64	2.11	-52.96
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004890200	0	33	-1.0	-47.76	291.73	-1.76	-49.52
CCCCOCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890201	0	37	-1.0	-54.04	309.66	2.96	-51.08
CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=NN=C3C=C2)CCC1	REAL250004890202	0	33	-1.0	-48.73	290.72	4.84	-43.89
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004890203	0	38	-1.0	-52.01	312.55	1.15	-50.86
CC1(S(=O)(=O)[N-]C(=O)CC2CCOCC2)CCC1	REAL250004890204	0	38	-1.0	-50.78	303.00	1.99	-48.79
CC1(S(=O)(=O)[N-]C(=O)CCC2=CSC=N2)CCC1	REAL250004890205	0	33	-1.0	-53.54	297.80	1.97	-51.57
CSCC(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890206	0	34	-1.0	-49.65	295.22	2.95	-46.70
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CC=C1F	REAL250004890207	0	37	-1.0	-53.19	314.07	4.66	-48.53
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890208	0	40	-1.0	-62.62	334.69	1.10	-61.52
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(C)=C1	REAL250004890209	0	38	-1.0	-54.25	315.15	3.49	-50.76
CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C32)CCC1	REAL250004890210	0	35	-1.0	-54.49	297.10	4.67	-49.82
CC1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004890211	0	40	-1.0	-53.51	315.05	4.31	-49.20
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=CO1	REAL250004890212	0	36	-1.0	-57.73	306.46	0.16	-57.57
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890213	0	40	-1.0	-53.61	336.46	3.25	-50.36
CC1(S(=O)(=O)[N-]C(=O)COC2CCOCC2)CCC1	REAL250004890214	0	39	-1.0	-55.62	319.76	1.65	-53.97
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890215	0	45	-1.0	-52.34	349.57	5.30	-47.04
CC1(S(=O)(=O)[N-]C(=O)C2CCSCC2)CCC1	REAL250004890216	0	35	-1.0	-50.08	293.65	3.43	-46.65
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890217	0	37	-1.0	-62.58	313.57	2.58	-60.00
CC1CCC(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890218	0	43	-1.0	-52.41	325.75	4.78	-47.63
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)(C)C	REAL250004890219	0	39	-1.0	-50.25	298.57	3.29	-46.96
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890220	0	43	-1.0	-52.62	335.32	5.04	-47.58
CC1(S(=O)(=O)[N-]C(=O)CCC2CCCCO2)CCC1	REAL250004890221	0	41	-1.0	-52.96	328.10	3.07	-49.89
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890222	0	38	-1.0	-48.26	316.75	2.79	-45.47
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890223	0	41	-1.0	-56.26	332.02	4.16	-52.10
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)CCC1	REAL250004890224	0	36	-1.0	-57.52	289.94	1.62	-55.90
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CC(F)=C1	REAL250004890225	0	37	-1.0	-50.02	315.44	4.72	-45.30
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=NN1C	REAL250004890226	0	33	-1.0	-57.12	284.75	0.19	-56.93
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CS1	REAL250004890227	0	34	-1.0	-52.03	301.12	3.83	-48.20
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890228	0	39	-1.0	-51.97	308.82	3.61	-48.36
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(C=CO3)S2)CCC1	REAL250004890229	0	31	-1.0	-56.38	288.42	2.80	-53.58
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890230	0	40	-1.0	-53.83	330.44	5.31	-48.52
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CSC=C1	REAL250004890231	0	34	-1.0	-51.80	300.24	3.66	-48.14
CCOC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CC=N1	REAL250004890232	0	37	-1.0	-54.06	318.93	1.19	-52.87
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=CO1	REAL250004890233	0	33	-1.0	-57.03	286.44	-0.46	-57.49
CCCCSCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890234	0	40	-1.0	-49.02	341.29	4.86	-44.16
CC1(S(=O)(=O)[N-]C(=O)C=CC2CCCCC2)CCC1	REAL250004890235	0	41	-1.0	-53.85	329.19	5.05	-48.80
CSCCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890236	0	37	-1.0	-50.45	319.82	3.94	-46.51
CC1(S(=O)(=O)[N-]C(=O)CC2CCOC2)CCC1	REAL250004890237	0	35	-1.0	-51.49	286.30	1.19	-50.30
CC1CCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890238	0	40	-1.0	-53.36	308.70	4.08	-49.28
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CC=CN3N=C2)CCC1	REAL250004890239	0	34	-1.0	-62.92	296.60	3.22	-59.70
CC1(S(=O)(=O)[N-]C(=O)C2CCCCCCC2)CCC1	REAL250004890240	0	43	-1.0	-53.92	315.62	4.59	-49.33
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CO1	REAL250004890241	0	34	-1.0	-55.17	292.94	3.34	-51.83
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890242	0	34	-1.0	-53.12	297.54	4.29	-48.83
CC1CCC(CCC(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890243	0	41	-1.0	-53.69	331.39	3.00	-50.69
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890244	0	39	-1.0	-49.73	299.51	3.43	-46.30
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890245	0	45	-1.0	-52.17	356.76	5.54	-46.63
CC1(S(=O)(=O)[N-]C(=O)CCC2CCOCC2)CCC1	REAL250004890246	0	41	-1.0	-52.37	325.42	2.73	-49.64
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890247	0	37	-1.0	-56.67	315.00	4.14	-52.53
CC1(S(=O)(=O)[N-]C(=O)CCCC2CCCC2)CCC1	REAL250004890248	0	43	-1.0	-51.65	339.29	5.31	-46.34
CN1N=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1C1CC1	REAL250004890249	0	38	-1.0	-63.84	323.85	3.20	-60.64
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890250	0	33	-1.0	-52.58	280.95	2.40	-50.18
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890251	0	45	-1.0	-50.87	353.04	5.47	-45.40
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CCCC1	REAL250004890252	0	40	-1.0	-53.55	313.46	4.25	-49.30
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(F)=C1	REAL250004890253	0	34	-1.0	-61.26	295.68	4.29	-56.97
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890254	0	31	-1.0	-54.79	277.78	3.05	-51.74
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)S2)CCC1	REAL250004890255	0	29	-1.0	-47.99	282.52	3.05	-44.94
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890256	0	34	-1.0	-57.14	291.94	2.91	-54.23
CC1(S(=O)(=O)[N-]C(=O)CCC2CCC2)CCC1	REAL250004890257	0	37	-1.0	-51.86	301.83	4.00	-47.86
C=CCOCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890258	0	38	-1.0	-53.27	322.02	2.53	-50.74
CC1(S(=O)(=O)[N-]C(=O)C2CC2C2CCCCC2)CCC1	REAL250004890259	0	44	-1.0	-54.48	346.07	5.81	-48.67
CC1(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)CCC1	REAL250004890260	0	30	-1.0	-45.93	271.72	2.32	-43.61
CC1(S(=O)(=O)[N-]C(=O)CC2CCCCCC2)CCC1	REAL250004890261	0	43	-1.0	-52.99	324.27	4.76	-48.23
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CN(C)N=C1	REAL250004890262	0	37	-1.0	-56.64	313.84	2.47	-54.17
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890263	0	45	-1.0	-53.34	351.24	5.17	-48.17
CC1(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)CCC1	REAL250004890264	0	34	-1.0	-52.45	294.24	2.90	-49.55
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890265	0	42	-1.0	-53.81	319.03	4.06	-49.75
CC1(S(=O)(=O)[N-]C(=O)CCC2CCCOC2)CCC1	REAL250004890266	0	41	-1.0	-51.06	325.34	2.74	-48.32
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890267	0	33	-1.0	-58.38	281.58	2.27	-56.11
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004890268	0	37	-1.0	-54.95	295.78	3.45	-51.50
CC1(C)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1(C)C	REAL250004890269	0	40	-1.0	-53.92	314.60	4.27	-49.65
CC1(S(=O)(=O)[N-]C(=O)CCC2CCOC2)CCC1	REAL250004890270	0	38	-1.0	-52.83	307.54	1.94	-50.89
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C#N)=CS2)CCC1	REAL250004890271	0	29	-1.0	-52.21	281.85	2.86	-49.35
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890272	0	40	-1.0	-52.41	330.88	3.58	-48.83
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=NN1C	REAL250004890273	0	40	-1.0	-63.56	333.00	2.94	-60.62
COC1=CSC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890274	0	32	-1.0	-55.06	291.41	1.81	-53.25
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890275	0	45	-1.0	-51.28	357.15	5.55	-45.73
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890276	0	37	-1.0	-51.89	316.16	3.88	-48.01
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890277	0	34	-1.0	-56.66	297.74	0.17	-56.49
CC1(S(=O)(=O)[N-]C(=O)COC2CCOC2)CCC1	REAL250004890278	0	36	-1.0	-57.67	302.12	0.83	-56.84
CC1(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)CCC1	REAL250004890279	0	38	-1.0	-55.30	307.65	4.32	-50.98
CC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)CCC1	REAL250004890280	0	31	-1.0	-47.02	272.06	2.61	-44.41
CCCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890281	0	37	-1.0	-55.40	306.49	3.90	-51.50
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890282	0	42	-1.0	-54.81	318.62	3.79	-51.02
COCCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004890283	0	41	-1.0	-54.32	329.45	2.53	-51.79
CN1C=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890284	0	32	-1.0	-61.60	278.89	3.07	-58.53
CC1(S(=O)(=O)[N-]C(=O)CC2CCCCO2)CCC1	REAL250004890285	0	38	-1.0	-55.85	306.20	3.01	-52.84
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)CCC1	REAL250004890286	0	35	-1.0	-53.97	286.74	1.29	-52.68
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)COC1	REAL250004890287	0	35	-1.0	-53.30	287.42	1.04	-52.26
COCC(C)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890288	0	37	-1.0	-52.16	303.25	1.60	-50.56
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890289	0	37	-1.0	-52.76	309.01	3.28	-49.48
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)CCC1	REAL250004890290	0	33	-1.0	-52.38	286.93	2.35	-50.03
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)CC2)CCC1	REAL250004890291	0	43	-1.0	-53.34	328.23	4.58	-48.76
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890292	0	37	-1.0	-55.10	303.94	4.87	-50.23
CC1(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)CCC1	REAL250004890293	0	35	-1.0	-51.52	291.10	-0.29	-51.81
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890294	0	35	-1.0	-48.05	305.07	0.54	-47.51
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890295	0	33	-1.0	-53.09	280.99	2.35	-50.74
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890296	0	37	-1.0	-53.96	296.28	3.69	-50.27
CC1(S(=O)(=O)[N-]C(=O)C2CC23CCC3)CCC1	REAL250004890297	0	35	-1.0	-54.37	289.92	3.87	-50.50
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890298	0	39	-1.0	-60.07	325.69	3.48	-56.59
CCC(CC)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890299	0	39	-1.0	-51.93	302.68	3.66	-48.27
CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)CCC1	REAL250004890300	0	30	-1.0	-49.14	271.12	1.83	-47.31
CCCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004890301	0	40	-1.0	-55.72	317.48	4.20	-51.52
CCC(=CC(=O)[N-]S(=O)(=O)C1(C)CCC1)CC	REAL250004890302	0	37	-1.0	-52.84	301.86	3.87	-48.97
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890303	0	33	-1.0	-54.03	286.14	2.41	-51.62
CC1CCC(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004890304	0	40	-1.0	-52.10	315.84	4.38	-47.72
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004890305	0	38	-1.0	-55.08	308.42	4.36	-50.72
CC(C)C1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890306	0	37	-1.0	-55.47	298.95	3.58	-51.89
CC1(S(=O)(=O)[N-]C(=O)C2CCSC2)CCC1	REAL250004890307	0	32	-1.0	-47.68	275.99	2.73	-44.95
CC1(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)CCC1	REAL250004890308	0	33	-1.0	-54.77	287.49	2.36	-52.41
CC1(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)CCC1	REAL250004890308	1	33	-1.0	-57.11	288.11	1.96	-55.15
CC1(S(=O)(=O)[N-]C(=O)CC2CCSCC2)CCC1	REAL250004890309	0	38	-1.0	-49.86	311.80	4.06	-45.80
CCOC(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)C	REAL250004890310	0	43	-1.0	-53.32	339.03	3.89	-49.43
CC1(S(=O)(=O)[N-]C(=O)CN2C=C(C3CC3)N=N2)CCC1	REAL250004890311	0	37	-1.0	-59.54	318.03	2.36	-57.18
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890312	0	34	-1.0	-57.80	293.66	2.88	-54.92
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890313	0	36	-1.0	-48.92	303.90	2.45	-46.47
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890314	0	38	-1.0	-51.29	309.52	4.66	-46.63
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)S2)CCC1	REAL250004890315	0	35	-1.0	-56.01	312.57	4.79	-51.22
CCC1CCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890316	0	38	-1.0	-57.67	310.54	3.21	-54.46
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCCC1	REAL250004890317	0	40	-1.0	-53.04	308.82	4.81	-48.23
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004890318	0	43	-1.0	-53.51	328.45	5.15	-48.36
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1F	REAL250004890319	0	34	-1.0	-62.46	294.58	4.24	-58.22
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890320	0	36	-1.0	-58.18	300.12	2.99	-55.19
CC1(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)CCC1	REAL250004890321	0	38	-1.0	-52.74	313.90	4.74	-48.00
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890322	0	38	-1.0	-52.30	326.41	3.17	-49.13
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=C1	REAL250004890323	0	33	-1.0	-59.26	287.01	2.29	-56.97
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890324	0	34	-1.0	-54.96	294.77	3.10	-51.86
CCCC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)C	REAL250004890325	0	42	-1.0	-52.10	320.58	4.71	-47.39
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CC(C)=C1F	REAL250004890326	0	37	-1.0	-52.22	316.70	4.88	-47.34
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890327	0	38	-1.0	-58.29	312.83	4.84	-53.45
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890328	0	37	-1.0	-61.15	316.59	2.28	-58.87
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890329	0	34	-1.0	-60.55	294.74	1.36	-59.19
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004890330	0	37	-1.0	-50.62	318.67	1.21	-49.41
CN(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C(=O)C1CC1	REAL250004890331	0	38	-1.0	-60.95	320.69	2.75	-58.20
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890332	0	42	-1.0	-51.87	329.81	5.23	-46.64
CC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCCC2)CCC1	REAL250004890333	0	43	-1.0	-50.76	319.87	4.57	-46.19
CC1(S(=O)(=O)[N-]C(=O)C2SCCS2)CCC1	REAL250004890334	0	30	-1.0	-54.23	276.89	2.90	-51.33
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890335	0	37	-1.0	-50.31	304.12	1.55	-48.76
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CCOCC1	REAL250004890336	0	41	-1.0	-51.42	319.52	2.45	-48.97
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)CCC1	REAL250004890337	0	31	-1.0	-53.66	272.98	2.25	-51.41
CC1(S(=O)(=O)[N-]C(=O)C2CSCCS2)CCC1	REAL250004890338	0	33	-1.0	-52.49	295.86	3.20	-49.29
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890339	0	37	-1.0	-51.90	313.47	3.67	-48.23
CSC(C)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890340	0	34	-1.0	-53.37	292.65	2.94	-50.43
COCCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890341	0	38	-1.0	-53.87	318.66	2.19	-51.68
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=N1	REAL250004890342	0	36	-1.0	-55.43	312.15	1.37	-54.06
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890343	0	34	-1.0	-49.86	292.16	4.24	-45.62
CCC(SC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890344	0	34	-1.0	-50.27	295.33	2.91	-47.36
CC1(OCC(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004890345	0	38	-1.0	-56.34	309.98	3.22	-53.12
CC1(S(=O)(=O)[N-]C(=O)C2CCCCO2)CCC1	REAL250004890346	0	35	-1.0	-56.39	286.33	2.41	-53.98
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004890347	0	35	-1.0	-55.80	288.38	3.73	-52.07
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)O2)CCC1	REAL250004890348	0	32	-1.0	-51.03	290.78	-1.69	-52.72
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004890349	0	39	-1.0	-53.10	324.80	3.60	-49.50
CCC(C)OCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890350	0	37	-1.0	-55.17	307.70	2.92	-52.25
CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCCN3N=C2)CCC1	REAL250004890351	0	38	-1.0	-57.12	313.17	2.84	-54.28
CC1=NC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C(C)S1	REAL250004890352	0	33	-1.0	-58.43	294.42	1.83	-56.60
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)SC=N1	REAL250004890353	0	33	-1.0	-52.69	294.36	1.90	-50.79
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890354	0	36	-1.0	-52.27	310.25	3.95	-48.32
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004890355	0	36	-1.0	-54.82	310.94	3.97	-50.85
CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)CCC1	REAL250004890356	0	38	-1.0	-55.73	300.69	3.97	-51.76
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890357	0	37	-1.0	-54.64	314.76	3.41	-51.23
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C3CC3)=C2)CCC1	REAL250004890358	0	37	-1.0	-53.68	314.65	3.80	-49.88
CO[C@@H](C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CC=C1	REAL250004890359	0	38	-1.0	-57.30	324.24	4.20	-53.10
CC1(S(=O)(=O)[N-]C(=O)C2CCCCS2)CCC1	REAL250004890360	0	35	-1.0	-55.22	295.02	3.45	-51.77
CC1CCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890361	0	37	-1.0	-53.96	295.89	3.63	-50.33
CCC(C)CCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890362	0	45	-1.0	-51.31	353.88	5.43	-45.88
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890363	0	37	-1.0	-52.55	322.53	3.90	-48.65
COCCCOCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890364	0	38	-1.0	-55.96	321.84	1.25	-54.71
CCCCCC(CC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890365	0	45	-1.0	-51.16	347.95	5.92	-45.24
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=N2)CCC1	REAL250004890366	0	30	-1.0	-55.83	282.43	2.07	-53.76
CC1CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1=O	REAL250004890367	0	39	-1.0	-51.65	313.20	3.25	-48.40
CC1(S(=O)(=O)[N-]C(=O)C2=NN(C(F)F)C=C2)CCC1	REAL250004890368	0	31	-1.0	-59.44	286.02	1.38	-58.06
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890369	0	37	-1.0	-55.35	300.97	2.50	-52.85
CC1(S(=O)(=O)[N-]C(=O)C(F)CC2=CC=CC=C2)CCC1	REAL250004890370	0	37	-1.0	-51.74	319.98	4.96	-46.78
COCCCC(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890371	0	40	-1.0	-51.30	325.94	2.27	-49.03
CN(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CC=C1	REAL250004890372	0	39	-1.0	-54.50	322.65	4.38	-50.12
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890373	0	37	-1.0	-60.99	316.33	1.98	-59.01
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CC(=O)N1	REAL250004890374	0	34	-1.0	-60.97	295.87	1.05	-59.92
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CN=C1	REAL250004890375	0	39	-1.0	-55.32	319.59	3.20	-52.12
CCCC(CCC)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890376	0	45	-1.0	-52.18	349.57	5.28	-46.90
CC1(S(=O)(=O)[N-]C(=O)CCCC(F)(F)F)CCC1	REAL250004890377	0	33	-1.0	-51.60	293.22	3.09	-48.51
CCCC(=CC(=O)[N-]S(=O)(=O)C1(C)CCC1)CCC	REAL250004890378	0	43	-1.0	-53.03	344.85	5.42	-47.61
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890379	0	39	-1.0	-50.79	308.06	3.17	-47.62
CC1(S(=O)(=O)[N-]C(=O)C=C2CCSCC2)CCC1	REAL250004890380	0	36	-1.0	-50.91	302.96	3.82	-47.09
CSC(C)CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890381	0	37	-1.0	-52.81	314.56	3.70	-49.11
C#CCCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890382	0	35	-1.0	-51.16	302.37	4.00	-47.16
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(=O)N1	REAL250004890383	0	37	-1.0	-68.97	309.79	2.02	-66.95
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890384	0	35	-1.0	-56.64	293.16	2.37	-54.27
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(C)=N1	REAL250004890385	0	35	-1.0	-48.45	297.94	2.10	-46.35
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)OC=N1	REAL250004890386	0	30	-1.0	-52.83	264.83	-1.27	-54.10
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890387	0	33	-1.0	-53.83	286.80	-0.53	-54.36
CN1C=NN(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C1=O	REAL250004890388	0	34	-1.0	-65.83	300.70	2.61	-63.22
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890389	0	40	-1.0	-53.68	326.19	5.17	-48.51
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890390	0	37	-1.0	-56.95	313.74	2.54	-54.41
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=NN1C(C)C	REAL250004890391	0	40	-1.0	-55.58	332.09	3.25	-52.33
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890392	0	27	-1.0	-44.65	263.92	2.31	-42.34
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890393	0	38	-1.0	-63.09	322.70	1.40	-61.69
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CN=C2)CCC1	REAL250004890394	0	36	-1.0	-51.47	308.33	3.16	-48.31
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890395	0	39	-1.0	-59.12	326.04	4.05	-55.07
CC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)(C)C2)CCC1	REAL250004890396	0	43	-1.0	-54.13	328.24	4.57	-49.56
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CN=CN3C=C2)CCC1	REAL250004890397	0	34	-1.0	-56.57	296.99	4.94	-51.63
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C[NH+]=CN3C=C2)CCC1	REAL250004890397	1	35	0.0	-68.67	300.41	5.45	-63.22
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890398	0	35	-1.0	-48.19	302.14	-0.86	-49.05
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)=C1CCCC1	REAL250004890399	0	38	-1.0	-56.57	305.55	4.48	-52.09
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=C2)CCC1	REAL250004890400	0	36	-1.0	-50.48	308.37	3.18	-47.30
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)CCC1	REAL250004890401	0	36	-1.0	-54.66	307.68	3.17	-51.49
C#CCOCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890402	0	33	-1.0	-49.98	293.40	1.74	-48.24
C=C(C)C(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)OCC	REAL250004890403	0	41	-1.0	-53.92	339.18	3.82	-50.10
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890404	0	42	-1.0	-52.59	318.97	4.10	-48.49
CC1=C(CCC(=O)[N-]S(=O)(=O)C2(C)CCC2)C=NN1C	REAL250004890405	0	40	-1.0	-53.75	334.62	3.16	-50.59
CC1CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCO1	REAL250004890406	0	38	-1.0	-53.05	306.45	2.04	-51.01
CC1CCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004890407	0	37	-1.0	-53.18	296.66	3.66	-49.52
CC1=C(C=CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C=NN1C	REAL250004890408	0	38	-1.0	-58.20	323.85	2.92	-55.28
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890409	0	38	-1.0	-55.72	328.06	4.44	-51.28
CC1(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)CCC1	REAL250004890410	0	31	-1.0	-51.32	277.14	2.15	-49.17
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CC=N1	REAL250004890411	0	38	-1.0	-55.48	319.81	3.39	-52.09
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3N=CNC3=N2)CCC1	REAL250004890412	0	33	-1.0	-59.96	291.13	2.32	-57.64
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3N=CN=C3N2)CCC1	REAL250004890412	1	33	-1.0	-47.03	290.14	2.54	-44.49
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NNN=C3N=C2)CCC1	REAL250004890413	0	32	-1.0	-49.29	284.61	0.12	-49.17
CC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)CCC1	REAL250004890414	0	29	-1.0	-48.35	259.63	1.57	-46.78
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890415	0	39	-1.0	-54.20	302.68	3.31	-50.89
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=C1	REAL250004890416	0	38	-1.0	-60.91	317.08	2.02	-58.89
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=C1C	REAL250004890417	0	38	-1.0	-56.74	315.47	1.50	-55.24
CC1(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)CCC1	REAL250004890418	0	36	-1.0	-51.42	296.02	1.85	-49.57
CC1(S(=O)(=O)[N-]C(=O)C2=CCOCC2)CCC1	REAL250004890419	0	33	-1.0	-54.60	276.80	1.33	-53.27
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004890420	0	40	-1.0	-52.46	334.98	5.58	-46.88
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890421	0	34	-1.0	-51.52	295.16	2.87	-48.65
CC#CCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890422	0	35	-1.0	-53.86	302.69	4.18	-49.68
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)OC(C2CC2)=N1	REAL250004890423	0	37	-1.0	-54.21	318.28	1.06	-53.15
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)CCC1	REAL250004890424	0	35	-1.0	-54.72	285.22	1.00	-53.72
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890425	0	45	-1.0	-52.65	347.50	4.90	-47.75
CC1(S(=O)(=O)[N-]C(=O)C2C=CCCC2)CCC1	REAL250004890426	0	35	-1.0	-52.99	285.69	3.60	-49.39
CC1(S(=O)(=O)[N-]C(=O)CN2CCOCC2)CCC1	REAL250004890427	0	37	-1.0	-51.49	298.96	-0.88	-52.37
CCC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)[NH+](CC)CC	REAL250004890428	0	45	0.0	-39.01	330.27	3.86	-35.15
COC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004890429	0	35	-1.0	-52.40	287.48	1.23	-51.17
CC1(S(=O)(=O)[N-]C(=O)C2=COC(C(N)=O)=C2)CCC1	REAL250004890430	0	32	-1.0	-58.91	290.61	-1.71	-60.62
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(C#N)C3)C2)CCC1	REAL250004890431	0	39	-1.0	-53.71	328.17	4.66	-49.05
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C=CNC3=N2)CCC1	REAL250004890432	0	34	-1.0	-62.25	296.78	2.71	-59.54
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCCC2)CCC1	REAL250004890433	0	43	-1.0	-49.56	310.02	4.90	-44.66
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890434	0	30	-1.0	-48.39	271.81	1.68	-46.71
CCC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=NN1C	REAL250004890435	0	37	-1.0	-63.37	314.95	2.44	-60.93
CN1CCOCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890436	0	37	-1.0	-51.73	298.69	-1.17	-52.90
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)CCC1	REAL250004890437	0	38	-1.0	-55.71	300.32	1.79	-53.92
C#CCCCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890438	0	38	-1.0	-53.05	323.86	4.78	-48.27
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004890439	0	43	-1.0	-53.67	335.93	4.90	-48.77
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)CCC1	REAL250004890440	0	40	-1.0	-53.46	316.31	4.18	-49.28
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004890441	0	37	-1.0	-54.39	317.15	2.87	-51.52
COC(C)CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890442	0	37	-1.0	-52.80	306.80	1.77	-51.03
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C2CC2)CCC1	REAL250004890443	0	37	-1.0	-54.70	311.68	4.04	-50.66
C[C@H](C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CC=C1	REAL250004890444	0	37	-1.0	-53.46	309.02	4.65	-48.81
C[C@@H](C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CC=C1	REAL250004890445	0	37	-1.0	-53.48	309.01	4.64	-48.84
CCC1CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCO1	REAL250004890446	0	41	-1.0	-52.78	327.22	2.87	-49.91
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004890447	0	40	-1.0	-54.78	336.94	3.64	-51.14
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890448	0	39	-1.0	-51.62	304.68	3.60	-48.02
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890449	0	40	-1.0	-53.18	329.39	2.70	-50.48
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890450	0	35	-1.0	-52.36	291.45	1.13	-51.23
C=CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004890451	0	38	-1.0	-53.22	307.55	4.68	-48.54
CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCOC3=C2)CCC1	REAL250004890452	0	36	-1.0	-61.17	306.75	0.27	-60.90
CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C3C2)CCC1	REAL250004890453	0	38	-1.0	-53.18	314.43	5.20	-47.98
COC1(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004890454	0	38	-1.0	-55.00	306.87	2.92	-52.08
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890455	0	38	-1.0	-54.85	298.48	2.68	-52.17
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890456	0	41	-1.0	-61.72	327.80	3.34	-58.38
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)CCC1	REAL250004890457	0	36	-1.0	-54.66	307.68	3.17	-51.49
CC1(S(=O)(=O)[N-]C(=O)C2=CC(Cl)=CS2)CCC1	REAL250004890458	0	28	-1.0	-51.65	277.78	3.00	-48.65
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=N2)CCC1	REAL250004890459	0	35	-1.0	-52.03	302.66	2.97	-49.06
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)CCC1	REAL250004890460	0	40	-1.0	-53.62	307.62	3.99	-49.63
CC1(S(=O)(=O)[N-]C(=O)C2=CSC(Cl)=C2)CCC1	REAL250004890461	0	28	-1.0	-52.36	277.91	3.04	-49.32
COC1CCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890462	0	41	-1.0	-56.66	320.19	2.50	-54.16
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004890463	0	37	-1.0	-54.48	316.44	2.79	-51.69
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004890464	0	37	-1.0	-55.13	314.30	2.62	-52.51
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890465	0	40	-1.0	-53.49	327.84	5.29	-48.20
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890466	0	38	-1.0	-62.87	318.44	4.62	-58.25
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)CCC1	REAL250004890467	0	33	-1.0	-56.49	287.15	2.54	-53.95
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004890468	0	35	-1.0	-52.90	299.59	1.00	-51.90
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CO1	REAL250004890469	0	31	-1.0	-57.27	274.37	2.27	-55.00
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890470	0	41	-1.0	-55.29	328.81	2.68	-52.61
CC1(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)CCC1	REAL250004890471	0	31	-1.0	-59.45	271.16	0.59	-58.86
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890472	0	43	-1.0	-52.93	333.50	4.95	-47.98
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890473	0	40	-1.0	-52.67	307.91	3.94	-48.73
COC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=NN1C	REAL250004890474	0	35	-1.0	-60.38	297.31	-0.45	-60.83
CC1CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CO1	REAL250004890475	0	35	-1.0	-49.69	288.09	1.29	-48.40
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890476	0	33	-1.0	-49.51	274.56	2.52	-46.99
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890477	0	34	-1.0	-52.04	288.48	2.49	-49.55
CC1(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)CCC1	REAL250004890478	0	38	-1.0	-56.40	300.68	4.35	-52.05
CC1(S(=O)(=O)[N-]C(=O)CC2=COC=C2)CCC1	REAL250004890479	0	31	-1.0	-52.79	272.84	2.10	-50.69
CC1(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)CCC1	REAL250004890480	0	33	-1.0	-49.97	288.29	0.89	-49.08
COC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)C	REAL250004890481	0	37	-1.0	-53.11	298.68	3.04	-50.07
CN1CCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1=O	REAL250004890482	0	35	-1.0	-54.82	294.27	1.02	-53.80
COC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCCCC1	REAL250004890483	0	41	-1.0	-53.09	318.79	2.73	-50.36
CC1(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)CCC1	REAL250004890484	0	40	-1.0	-54.09	310.92	3.99	-50.10
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890485	0	41	-1.0	-57.12	320.70	3.55	-53.57
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=NC=CN3N=C2)CCC1	REAL250004890486	0	33	-1.0	-56.50	291.59	1.39	-55.11
CCOC1CC(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004890487	0	41	-1.0	-56.07	335.15	3.16	-52.91
CC1(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)CCC1	REAL250004890488	0	35	-1.0	-47.98	292.33	-0.78	-48.76
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890489	0	37	-1.0	-49.99	313.77	2.48	-47.51
CC1(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)CCC1	REAL250004890490	0	34	-1.0	-51.97	281.29	3.04	-48.93
CCC1=NC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CO1	REAL250004890491	0	33	-1.0	-56.49	290.44	-0.52	-57.01
CCOC1=NC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CO1	REAL250004890492	0	34	-1.0	-54.36	301.76	-2.11	-56.47
CC1(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)CCC1	REAL250004890493	0	38	-1.0	-54.05	304.19	4.28	-49.77
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2C#N)CCC1	REAL250004890494	0	32	-1.0	-62.23	292.97	3.80	-58.43
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890495	0	35	-1.0	-60.77	298.17	2.62	-58.15
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890496	0	41	-1.0	-64.19	331.44	3.52	-60.67
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890497	0	40	-1.0	-52.67	309.71	4.16	-48.51
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CC=C1	REAL250004890498	0	37	-1.0	-53.47	309.03	4.65	-48.82
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)CCC1	REAL250004890499	0	29	-1.0	-52.85	260.56	1.45	-51.40
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004890500	0	36	-1.0	-51.68	314.39	-0.80	-52.48
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890501	0	36	-1.0	-60.70	308.66	2.92	-57.78
CC1(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)CCC1	REAL250004890502	0	34	-1.0	-50.13	281.52	3.10	-47.03
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890503	0	35	-1.0	-52.55	304.17	4.41	-48.14
CC1(S(=O)(=O)[N-]C(=O)C2CCCC(F)(F)C2)CCC1	REAL250004890504	0	37	-1.0	-51.17	305.38	3.81	-47.36
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1C#N	REAL250004890505	0	35	-1.0	-54.77	309.68	4.44	-50.33
CCOCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890506	0	38	-1.0	-60.03	319.70	2.49	-57.54
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890507	0	38	-1.0	-57.20	304.31	3.13	-54.07
CC1(S(=O)(=O)[N-]C(=O)COC2=CSC=C2)CCC1	REAL250004890508	0	32	-1.0	-54.31	291.84	2.90	-51.41
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890509	0	43	-1.0	-51.95	322.25	4.65	-47.30
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890510	0	42	-1.0	-54.40	324.18	4.08	-50.32
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)CCC1	REAL250004890511	0	31	-1.0	-50.01	275.43	2.84	-47.17
CCCCC(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890512	0	39	-1.0	-52.29	313.77	3.98	-48.31
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890513	0	30	-1.0	-47.47	261.87	0.24	-47.23
CC1(S(=O)(=O)[N-]C(=O)C2CCCOCC2)CCC1	REAL250004890514	0	38	-1.0	-51.70	296.84	1.82	-49.88
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890515	0	37	-1.0	-54.42	294.65	2.25	-52.17
CC1(S(=O)(=O)[N-]C(=O)C2=NC=CS2)CCC1	REAL250004890516	0	27	-1.0	-54.22	256.33	0.48	-53.74
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890517	0	33	-1.0	-59.58	296.52	1.84	-57.74
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C(C#N)O1	REAL250004890518	0	32	-1.0	-46.35	291.16	2.75	-43.60
CC1(S(=O)(=O)[N-]C(=O)CC2CCC(F)(F)C2)CCC1	REAL250004890519	0	37	-1.0	-53.38	308.39	3.94	-49.44
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890520	0	34	-1.0	-42.62	284.57	2.57	-40.05
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890521	0	37	-1.0	-56.65	297.07	2.21	-54.44
CC1(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)C2)CCC1	REAL250004890522	0	34	-1.0	-47.85	288.68	3.20	-44.65
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1(C)CCC1)[NH+](C)C	REAL250004890523	0	42	0.0	-43.35	318.08	3.91	-39.44
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1(C)CCC1)N(C)C	REAL250004890523	1	41	-1.0	-50.26	314.50	1.48	-48.78
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=CO1	REAL250004890524	0	34	-1.0	-55.63	291.93	2.99	-52.64
CC1(S(=O)(=O)[N-]C(=O)C2=COC(C3CCC3)=N2)CCC1	REAL250004890525	0	37	-1.0	-56.64	315.17	0.78	-55.86
CC1(S(=O)(=O)[N-]C(=O)CC2CCCOC2)CCC1	REAL250004890526	0	38	-1.0	-53.39	302.92	2.01	-51.38
CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CC=N2)CCC1	REAL250004890527	0	35	-1.0	-52.98	302.48	1.31	-51.67
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=CN1C	REAL250004890528	0	35	-1.0	-61.70	294.92	3.53	-58.17
CC1COCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890529	0	38	-1.0	-52.40	302.03	1.79	-50.61
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCCC(C3)C2)CCC1	REAL250004890530	0	44	-1.0	-54.57	326.04	4.98	-49.59
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=NS1	REAL250004890531	0	30	-1.0	-57.25	276.65	1.70	-55.55
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=CO1	REAL250004890532	0	37	-1.0	-56.47	311.94	3.62	-52.85
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890533	0	36	-1.0	-53.81	307.63	3.18	-50.63
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)N=C2)CCC1	REAL250004890534	0	30	-1.0	-48.06	281.56	2.18	-45.88
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890535	0	39	-1.0	-59.43	320.82	3.93	-55.50
CC1(S(=O)(=O)[N-]C(=O)C2=COC(C3CC3)=N2)CCC1	REAL250004890536	0	34	-1.0	-56.83	300.43	0.30	-56.53
CSC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004890537	0	35	-1.0	-51.57	301.27	3.50	-48.07
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890538	0	33	-1.0	-50.63	297.26	2.12	-48.51
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004890539	0	37	-1.0	-62.57	317.86	3.40	-59.17
CC1(S(=O)(=O)[N-]C(=O)CCOCC(F)F)CCC1	REAL250004890540	0	34	-1.0	-51.64	300.63	1.51	-50.13
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890541	0	39	-1.0	-48.93	313.98	3.31	-45.62
CC1(S(=O)(=O)[N-]C(=O)CC2OCCCO2)CCC1	REAL250004890544	0	36	-1.0	-53.76	297.41	1.49	-52.27
CC1(S(=O)(=O)[N-]C(=O)CC2OCCO2)CCC1	REAL250004890545	0	33	-1.0	-54.38	279.22	0.59	-53.79
COC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CC1	REAL250004890546	0	35	-1.0	-54.82	297.19	2.66	-52.16
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CC=N1	REAL250004890547	0	33	-1.0	-53.05	286.49	2.38	-50.67
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C(F)F	REAL250004890548	0	33	-1.0	-48.45	282.14	2.53	-45.92
CN1N=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1C#N	REAL250004890549	0	32	-1.0	-54.08	292.48	1.33	-52.75
COC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCCC1	REAL250004890550	0	38	-1.0	-53.02	301.67	1.97	-51.05
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890551	0	36	-1.0	-60.64	310.78	4.37	-56.27
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890552	0	37	-1.0	-65.62	314.52	2.69	-62.93
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890553	0	40	-1.0	-55.66	317.81	3.02	-52.64
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890554	0	33	-1.0	-51.67	292.59	-1.72	-53.39
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)CCC1	REAL250004890555	0	35	-1.0	-51.48	286.56	1.16	-50.32
CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)OC=C2)CCC1	REAL250004890556	0	28	-1.0	-54.31	267.13	2.01	-52.30
CSC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890557	0	32	-1.0	-51.46	286.50	3.12	-48.34
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)N=C1	REAL250004890558	0	37	-1.0	-57.90	315.13	1.79	-56.11
CCC(C)CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890559	0	39	-1.0	-51.57	310.88	3.87	-47.70
CCOC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCCC1	REAL250004890560	0	41	-1.0	-53.19	323.41	2.95	-50.24
CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCC3=CO2)CCC1	REAL250004890561	0	35	-1.0	-59.36	297.54	3.37	-55.99
CC1(S(=O)(=O)[N-]C(=O)C2=C3CCOCC3=CO2)CCC1	REAL250004890562	0	36	-1.0	-58.07	304.09	1.47	-56.60
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890563	0	38	-1.0	-50.37	309.45	2.05	-48.32
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890564	0	35	-1.0	-53.83	296.42	1.52	-52.31
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890565	0	45	-1.0	-51.22	351.82	5.17	-46.05
CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890566	0	43	-1.0	-53.35	343.42	3.10	-50.25
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004890567	0	37	-1.0	-52.76	293.78	3.33	-49.43
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CS1	REAL250004890568	0	31	-1.0	-56.82	282.75	3.23	-53.59
CC1=COC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1C	REAL250004890569	0	34	-1.0	-56.63	290.23	2.73	-53.90
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)CCC1	REAL250004890570	0	38	-1.0	-54.99	320.19	5.50	-49.49
CC1(S(=O)(=O)[N-]C(=O)C(C2CCC2)C2CCC2)CCC1	REAL250004890571	0	44	-1.0	-53.90	340.69	5.96	-47.94
CC1(S(=O)(=O)[N-]C(=O)COC(F)F)CCC1	REAL250004890572	0	28	-1.0	-52.00	256.41	0.77	-51.23
CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)C=CS2)CCC1	REAL250004890573	0	28	-1.0	-54.44	274.62	2.97	-51.47
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C(C(C)C)O1	REAL250004890574	0	40	-1.0	-55.28	334.62	4.46	-50.82
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004890575	0	38	-1.0	-56.47	309.54	2.58	-53.89
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CO1	REAL250004890576	0	36	-1.0	-55.91	311.94	0.25	-55.66
CC1(S(=O)(=O)[N-]C(=O)C2=COC(CC3CC3)=N2)CCC1	REAL250004890577	0	37	-1.0	-56.04	322.06	1.02	-55.02
CN1N=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890578	0	30	-1.0	-54.37	268.48	-0.41	-54.78
CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=[NH+]C=C3C=C2)CCC1	REAL250004890579	0	35	0.0	-60.39	300.16	5.44	-54.95
CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=NC=C3C=C2)CCC1	REAL250004890579	1	34	-1.0	-51.30	296.73	4.94	-46.36
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890580	0	34	-1.0	-57.82	296.01	2.89	-54.93
COC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCOCC1	REAL250004890581	0	39	-1.0	-52.56	297.45	1.95	-50.61
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)OC=C1	REAL250004890582	0	37	-1.0	-57.72	310.94	3.42	-54.30
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890583	0	37	-1.0	-50.31	312.30	3.40	-46.91
CN1N=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1Cl	REAL250004890584	0	31	-1.0	-56.29	289.58	1.57	-54.72
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCCN23)CCC1	REAL250004890585	0	38	-1.0	-58.20	311.68	3.87	-54.33
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)CCC1	REAL250004890586	0	38	-1.0	-52.38	302.48	3.94	-48.44
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC3CC3)N=N2)CCC1	REAL250004890587	0	37	-1.0	-55.65	322.00	2.17	-53.48
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=CS1	REAL250004890588	0	31	-1.0	-54.53	277.84	3.14	-51.39
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=NN1C(C)C	REAL250004890589	0	40	-1.0	-64.22	335.08	3.24	-60.98
CN1N=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890590	0	36	-1.0	-52.76	310.36	1.11	-51.65
CC1(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)CCC1	REAL250004890591	0	38	-1.0	-52.08	303.52	4.43	-47.65
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890592	0	37	-1.0	-56.23	318.93	4.84	-51.39
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890593	0	39	-1.0	-51.38	329.79	3.81	-47.57
CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CN=C2)CCC1	REAL250004890594	0	35	-1.0	-49.18	303.13	2.95	-46.23
CC1(S(=O)(=O)[N-]C(=O)C2CC2(F)F)CCC1	REAL250004890595	0	28	-1.0	-51.58	254.09	2.13	-49.45
CC1(S(=O)(=O)[N-]C(=O)CCCC(=O)C2CC2)CCC1	REAL250004890596	0	39	-1.0	-60.37	329.40	4.21	-56.16
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CCC1	REAL250004890597	0	40	-1.0	-54.32	311.19	4.04	-50.28
CC1(S(=O)(=O)[N-]C(=O)CSC(F)F)CCC1	REAL250004890598	0	28	-1.0	-50.25	268.30	1.99	-48.26
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890599	0	40	-1.0	-54.03	324.32	4.68	-49.35
CC1(S(=O)(=O)[N-]C(=O)CCC2CCC(=O)N2)CCC1	REAL250004890600	0	38	-1.0	-55.58	315.81	0.62	-54.96
CC1CCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1C	REAL250004890601	0	43	-1.0	-53.62	325.23	4.55	-49.07
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890602	0	36	-1.0	-54.20	299.74	1.77	-52.43
CC(C)CCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890603	0	39	-1.0	-51.62	314.15	3.99	-47.63
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890604	0	43	-1.0	-54.71	332.73	4.93	-49.78
CN1N=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1Cl	REAL250004890605	0	31	-1.0	-52.51	287.87	1.57	-50.94
CC(C)(CCC(=O)[N-]S(=O)(=O)C1(C)CCC1)[N+](=O)[O-]	REAL250004890606	0	38	-1.0	-53.99	315.13	3.17	-50.82
CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C#N)=C2)CCC1	REAL250004890607	0	29	-1.0	-51.73	281.52	2.96	-48.77
CC1(S(=O)(=O)[N-]C(=O)C2=NSC=C2)CCC1	REAL250004890608	0	27	-1.0	-56.43	254.71	0.90	-55.53
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890609	0	40	-1.0	-54.58	315.99	4.35	-50.23
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890610	0	33	-1.0	-57.07	292.42	2.65	-54.42
CC1(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)CCC1	REAL250004890611	0	36	-1.0	-54.98	301.76	1.84	-53.14
CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCC3=C2)CCC1	REAL250004890612	0	35	-1.0	-65.62	297.41	2.06	-63.56
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890613	0	40	-1.0	-55.21	310.34	3.99	-51.22
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C(C#N)N1	REAL250004890614	0	33	-1.0	-51.34	295.19	2.15	-49.19
CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCN3N=C2)CCC1	REAL250004890615	0	35	-1.0	-58.75	297.85	2.04	-56.71
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890616	0	36	-1.0	-59.26	295.55	2.93	-56.33
CC1(S(=O)(=O)[N-]C(=O)CSC2CC2)CCC1	REAL250004890617	0	32	-1.0	-52.92	287.20	3.31	-49.61
CC1(S(=O)(=O)[N-]C(=O)C2(C(F)(F)F)CCC2)CCC1	REAL250004890618	0	34	-1.0	-49.28	293.57	3.52	-45.76
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890619	0	37	-1.0	-56.74	316.32	2.64	-54.10
CC1=C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C=NN1C	REAL250004890620	0	37	-1.0	-55.36	313.43	2.38	-52.98
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890621	0	34	-1.0	-50.58	302.43	2.66	-47.92
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)CCC1	REAL250004890622	0	35	-1.0	-54.36	296.46	4.19	-50.17
COC1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004890623	0	41	-1.0	-55.02	326.67	2.70	-52.32
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890624	0	33	-1.0	-54.53	290.29	0.43	-54.10
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890625	0	36	-1.0	-59.12	307.75	-1.87	-60.99
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(C2CC2)=NO1	REAL250004890626	0	37	-1.0	-52.77	322.35	3.91	-48.86
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890627	0	37	-1.0	-53.01	301.68	3.45	-49.56
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)(F)F	REAL250004890628	0	33	-1.0	-57.49	280.20	2.57	-54.92
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890629	0	33	-1.0	-48.19	283.66	1.10	-47.09
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890630	0	36	-1.0	-54.88	308.87	0.98	-53.90
CC1(S(=O)(=O)[N-]C(=O)CCN2C=NC=CC2=O)CCC1	REAL250004890631	0	36	-1.0	-55.95	312.27	2.93	-53.02
CC1(S(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)CCC1	REAL250004890632	0	35	-1.0	-52.67	293.55	3.79	-48.88
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2CC3)CCC1	REAL250004890633	0	41	-1.0	-53.96	310.55	4.48	-49.48
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=CN1C(C)C	REAL250004890634	0	41	-1.0	-61.09	335.01	4.91	-56.18
CC1(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)CCC1	REAL250004890635	0	32	-1.0	-59.68	280.07	2.74	-56.94
CC1=CSC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890636	0	31	-1.0	-55.43	282.54	3.15	-52.28
CCCC(OC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890637	0	37	-1.0	-53.54	307.84	2.72	-50.82
CN1C=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890638	0	31	-1.0	-63.04	273.58	1.22	-61.82
CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2Cl)CCC1	REAL250004890639	0	30	-1.0	-58.53	278.11	2.12	-56.41
CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)OC=N2)CCC1	REAL250004890640	0	34	-1.0	-58.85	296.74	0.32	-58.53
CC1(S(=O)(=O)[N-]C(=O)C2=C(F)C=CS2)CCC1	REAL250004890641	0	28	-1.0	-59.49	266.00	2.54	-56.95
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890642	0	40	-1.0	-52.55	319.39	2.06	-50.49
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890643	0	37	-1.0	-53.77	306.84	4.16	-49.61
CC1(S(=O)(=O)[N-]C(=O)C2=CN=CS2)CCC1	REAL250004890644	0	27	-1.0	-53.28	255.87	0.62	-52.66
CC1(S(=O)(=O)[N-]C(=O)C2=C3OCCCN3N=C2)CCC1	REAL250004890645	0	36	-1.0	-63.33	305.76	0.79	-62.54
COC(C)(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CC1	REAL250004890646	0	38	-1.0	-52.60	305.29	2.04	-50.56
COC1CCCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890647	0	41	-1.0	-55.38	325.44	3.60	-51.78
CC1=NC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C(C)O1	REAL250004890648	0	33	-1.0	-57.09	286.94	-0.51	-57.60
CC1(S(=O)(=O)[N-]C(=O)CCCC2CC2)CCC1	REAL250004890649	0	37	-1.0	-51.58	306.70	4.27	-47.31
CC1(S(=O)(=O)[N-]C(=O)CCC2=NC=CC=N2)CCC1	REAL250004890650	0	35	-1.0	-56.64	303.60	2.12	-54.52
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CN=CC=C3O2)CCC1	REAL250004890651	0	33	-1.0	-53.06	294.01	2.10	-50.96
CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CS2)CCC1	REAL250004890652	0	33	-1.0	-50.52	298.38	2.15	-48.37
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=N1	REAL250004890653	0	36	-1.0	-55.87	309.44	1.13	-54.74
CC(C)(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CC1	REAL250004890654	0	40	-1.0	-49.53	308.98	4.20	-45.33
CC1(S(=O)(=O)[N-]C(=O)CN2CCCCC2=O)CCC1	REAL250004890655	0	38	-1.0	-60.73	312.71	2.45	-58.28
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890656	0	36	-1.0	-53.53	308.30	0.23	-53.30
CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)N=CO2)CCC1	REAL250004890657	0	34	-1.0	-55.02	296.40	0.37	-54.65
CC1(S(=O)(=O)[N-]C(=O)C2(F)CCCCC2)CCC1	REAL250004890658	0	37	-1.0	-52.07	298.97	3.66	-48.41
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=N2)CCC1	REAL250004890659	0	31	-1.0	-55.44	286.52	1.95	-53.49
CC1(S(=O)(=O)[N-]C(=O)CC2CCCC(=O)N2)CCC1	REAL250004890660	0	38	-1.0	-56.80	309.87	0.76	-56.04
CC1(S(=O)(=O)[N-]C(=O)C2CCCSC2)CCC1	REAL250004890661	0	35	-1.0	-49.93	294.12	3.42	-46.51
CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCOC3=C2)CCC1	REAL250004890662	0	33	-1.0	-60.22	288.36	-0.84	-61.06
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890663	0	36	-1.0	-55.95	317.26	5.21	-50.74
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=C1	REAL250004890664	0	39	-1.0	-57.94	325.95	3.52	-54.42
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=N1	REAL250004890665	0	30	-1.0	-56.40	269.09	-0.26	-56.66
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890666	0	40	-1.0	-52.43	329.86	5.40	-47.03
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890667	0	33	-1.0	-50.39	297.54	2.28	-48.11
CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C2CC2)CCC1	REAL250004890668	0	34	-1.0	-52.22	297.95	3.06	-49.16
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCF)N=C2)CCC1	REAL250004890669	0	34	-1.0	-52.66	302.23	2.25	-50.41
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890670	0	31	-1.0	-55.73	266.95	2.99	-52.74
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(C2CC2)=N1	REAL250004890671	0	38	-1.0	-58.72	323.78	3.39	-55.33
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004890672	0	36	-1.0	-53.07	308.55	2.96	-50.11
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890673	0	35	-1.0	-51.52	295.98	3.44	-48.08
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890674	0	40	-1.0	-55.27	320.42	1.91	-53.36
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890675	0	37	-1.0	-60.28	315.46	1.66	-58.62
CC1(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)CCC1	REAL250004890676	0	32	-1.0	-49.91	272.28	0.46	-49.45
CC1(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)CCC1	REAL250004890677	0	34	-1.0	-51.49	291.58	3.27	-48.22
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=CN1C	REAL250004890678	0	38	-1.0	-62.38	316.33	4.25	-58.13
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CC1	REAL250004890679	0	37	-1.0	-53.94	295.85	3.58	-50.36
CC1(S(=O)(=O)[N-]C(=O)CN2C=C(Cl)C=N2)CCC1	REAL250004890680	0	31	-1.0	-54.17	289.51	2.07	-52.10
CC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCCC2)CCC1	REAL250004890681	0	37	-1.0	-50.81	305.37	3.70	-47.11
CC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)CCC1	REAL250004890682	0	40	-1.0	-51.08	309.79	4.18	-46.90
CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=NC=C2)CCC1	REAL250004890683	0	37	-1.0	-55.69	321.45	2.66	-53.03
CC1(S(=O)(=O)[N-]C(=O)CCCCCC#N)CCC1	REAL250004890684	0	37	-1.0	-56.56	317.44	4.00	-52.56
CC1(S(=O)(=O)[N-]C(=O)CC2(C(F)(F)F)CC2)CCC1	REAL250004890685	0	34	-1.0	-50.61	297.45	3.44	-47.17
CCOC1CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004890686	0	38	-1.0	-55.71	314.09	2.37	-53.34
CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=CN=C2)CCC1	REAL250004890687	0	37	-1.0	-56.68	321.41	2.64	-54.04
CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004890688	0	38	-1.0	-55.19	324.64	3.31	-51.88
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CN=C2)CCC1	REAL250004890689	0	37	-1.0	-53.53	314.89	3.71	-49.82
CC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)NC2)CCC1	REAL250004890690	0	38	-1.0	-51.19	308.94	0.39	-50.80
CC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C2CC2)CCC1	REAL250004890691	0	36	-1.0	-49.32	306.85	3.83	-45.49
CC1(S(=O)(=O)[N-]C(=O)COCC2CCCC2)CCC1	REAL250004890692	0	41	-1.0	-54.82	332.03	4.11	-50.71
CC1(S(=O)(=O)[N-]C(=O)CC2CC3CCC2O3)CCC1	REAL250004890693	0	39	-1.0	-52.24	310.19	2.34	-49.90
CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CCC2)CCC1	REAL250004890694	0	41	-1.0	-55.50	315.87	5.07	-50.43
CC1(S(=O)(=O)[N-]C(=O)C2=CCC(C)(C)CC2)CCC1	REAL250004890695	0	41	-1.0	-55.89	321.43	4.69	-51.20
CC1CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890696	0	38	-1.0	-55.65	306.31	4.37	-51.28
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=N1	REAL250004890697	0	32	-1.0	-57.09	282.25	1.16	-55.93
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CCC1	REAL250004890698	0	36	-1.0	-57.59	290.23	1.60	-55.99
CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890699	0	40	-1.0	-54.00	333.26	3.13	-50.87
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890700	0	42	-1.0	-51.19	335.65	4.77	-46.42
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)CCC1	REAL250004890701	0	38	-1.0	-52.29	299.73	2.07	-50.22
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCCC1	REAL250004890702	0	41	-1.0	-56.26	326.24	3.08	-53.18
CC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)CCC1	REAL250004890703	0	37	-1.0	-63.56	296.93	4.34	-59.22
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CCC1	REAL250004890704	0	37	-1.0	-52.56	298.95	3.78	-48.78
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=NC=C1C#N	REAL250004890705	0	34	-1.0	-50.90	305.81	2.55	-48.35
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890706	0	36	-1.0	-50.09	295.77	3.86	-46.23
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890707	0	40	-1.0	-55.79	317.78	3.16	-52.63
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004890708	0	43	-1.0	-54.69	332.04	4.65	-50.04
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890709	0	34	-1.0	-63.05	292.03	1.86	-61.19
CC(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CN(C)N=C1	REAL250004890710	0	40	-1.0	-52.58	332.44	3.21	-49.37
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2=CC=CC=C2)CCC1	REAL250004890711	0	38	-1.0	-54.98	320.19	5.50	-49.48
CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(Cl)=C2)CCC1	REAL250004890712	0	30	-1.0	-49.15	281.46	2.26	-46.89
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890713	0	45	-1.0	-51.72	346.91	5.74	-45.98
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890714	0	42	-1.0	-51.69	322.12	4.87	-46.82
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)CC2)CCC1	REAL250004890715	0	39	-1.0	-48.58	310.31	3.08	-45.50
CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCCC3=C2)CCC1	REAL250004890716	0	38	-1.0	-63.77	315.38	2.85	-60.92
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N(C)N=C1	REAL250004890717	0	34	-1.0	-51.59	287.03	2.37	-49.22
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890718	0	40	-1.0	-50.19	316.88	2.16	-48.03
CC1(S(=O)(=O)[N-]C(=O)C2CCC(F)CC2)CCC1	REAL250004890719	0	37	-1.0	-49.81	300.63	3.77	-46.04
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890720	0	36	-1.0	-59.92	307.82	3.06	-56.86
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=C1C	REAL250004890721	0	36	-1.0	-60.72	304.39	2.80	-57.92
CC1(S(=O)(=O)[N-]C(=O)CC2CC(F)(F)C2)CCC1	REAL250004890722	0	34	-1.0	-50.38	293.24	3.39	-46.99
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890723	0	37	-1.0	-58.65	318.35	2.26	-56.39
C=CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCCC1	REAL250004890724	0	41	-1.0	-53.86	324.45	5.17	-48.69
COC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=NN1C	REAL250004890725	0	35	-1.0	-57.51	306.54	0.56	-56.95
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCC1	REAL250004890726	0	30	-1.0	-47.24	271.74	2.30	-44.94
CC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)CCC1	REAL250004890727	0	36	-1.0	-53.88	290.47	3.90	-49.98
CCCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=CN1	REAL250004890728	0	38	-1.0	-61.14	317.13	3.38	-57.76
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890729	0	40	-1.0	-55.41	318.72	3.04	-52.37
CC1(S(=O)(=O)[N-]C(=O)C2SCCCS2)CCC1	REAL250004890730	0	33	-1.0	-55.55	294.30	3.51	-52.04
CC1(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)CCC1	REAL250004890731	0	38	-1.0	-52.82	301.39	4.35	-48.47
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890732	0	34	-1.0	-53.03	290.92	4.21	-48.82
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3NC=NC3=C2)CCC1	REAL250004890733	0	34	-1.0	-64.81	295.35	3.18	-61.63
CC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1(F)F	REAL250004890734	0	31	-1.0	-52.39	273.21	2.79	-49.60
CN1CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1=O	REAL250004890735	0	38	-1.0	-48.59	310.53	1.68	-46.91
CC(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)N1C=CC=N1	REAL250004890736	0	37	-1.0	-50.73	309.06	2.57	-48.16
CC1(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)CCC1	REAL250004890737	0	32	-1.0	-53.07	277.57	3.21	-49.86
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890738	0	40	-1.0	-52.38	310.55	4.21	-48.17
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=N1	REAL250004890739	0	37	-1.0	-54.98	324.96	1.92	-53.06
CC1(S(=O)(=O)[N-]C(=O)C2CCCC(F)C2)CCC1	REAL250004890740	0	37	-1.0	-52.46	298.99	3.73	-48.73
CC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1(F)Cl	REAL250004890741	0	31	-1.0	-51.52	282.66	3.12	-48.40
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890742	0	37	-1.0	-51.39	298.67	3.31	-48.08
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890743	0	34	-1.0	-53.23	299.89	0.53	-52.70
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890744	0	41	-1.0	-53.37	323.72	4.75	-48.62
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)CCC1	REAL250004890745	0	38	-1.0	-53.48	307.63	4.29	-49.19
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890746	0	34	-1.0	-60.09	295.30	0.98	-59.11
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890747	0	34	-1.0	-63.22	294.89	2.08	-61.14
CC1(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)CCC1	REAL250004890748	0	38	-1.0	-54.06	311.42	4.43	-49.63
CC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)CCC1	REAL250004890749	0	33	-1.0	-49.25	279.11	2.13	-47.12
CC1(S(=O)(=O)[N-]C(=O)C2=CN3CCCCC3=C2)CCC1	REAL250004890750	0	39	-1.0	-64.49	320.85	4.72	-59.77
COCC1(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890751	0	38	-1.0	-53.82	314.88	2.35	-51.47
CC1(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1(F)Cl	REAL250004890752	0	34	-1.0	-45.69	302.60	3.68	-42.01
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890753	0	40	-1.0	-52.20	316.89	4.22	-47.98
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890754	0	38	-1.0	-52.54	324.50	2.93	-49.61
CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2C2CC2)CCC1	REAL250004890755	0	44	-1.0	-56.83	339.73	5.41	-51.42
CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCOCC3=C2)CCC1	REAL250004890756	0	36	-1.0	-62.16	306.29	0.45	-61.71
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890757	0	34	-1.0	-61.63	294.13	1.91	-59.72
CC1(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)CCC1	REAL250004890758	0	34	-1.0	-48.86	280.84	3.04	-45.82
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=N1	REAL250004890759	0	34	-1.0	-55.61	303.45	1.16	-54.45
CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CCC3)N=N2)CCC1	REAL250004890760	0	37	-1.0	-55.62	314.57	1.73	-53.89
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890761	0	43	-1.0	-54.15	342.00	5.10	-49.05
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890762	0	40	-1.0	-56.66	332.43	3.20	-53.46
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C3CC3)=C2)CCC1	REAL250004890763	0	38	-1.0	-58.11	318.93	5.65	-52.46
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890764	0	32	-1.0	-53.35	285.12	1.93	-51.42
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004890765	0	37	-1.0	-58.34	315.37	1.39	-56.95
CC1(S(=O)(=O)[N-]C(=O)CCCCC#N)CCC1	REAL250004890766	0	34	-1.0	-51.49	295.94	3.22	-48.27
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890767	0	37	-1.0	-53.36	311.53	3.55	-49.81
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890768	0	37	-1.0	-57.18	313.50	4.63	-52.55
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890769	0	37	-1.0	-54.66	311.84	3.58	-51.08
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890770	0	35	-1.0	-55.68	299.18	3.73	-51.95
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890771	0	40	-1.0	-53.07	315.09	4.31	-48.76
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=CN1	REAL250004890772	0	38	-1.0	-61.53	315.79	3.19	-58.34
CC1(S(=O)(=O)[N-]C(=O)C=CC2CCCCCC2)CCC1	REAL250004890773	0	44	-1.0	-53.73	340.97	5.46	-48.27
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)CCC1	REAL250004890774	0	38	-1.0	-54.86	312.45	4.68	-50.18
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)CCC1	REAL250004890775	0	39	-1.0	-53.82	305.40	4.43	-49.39
CC(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)N1C=CN=C1	REAL250004890776	0	37	-1.0	-46.75	309.66	4.05	-42.70
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890777	0	37	-1.0	-61.95	315.67	2.77	-59.18
CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)CCC1	REAL250004890778	0	33	-1.0	-51.33	279.05	1.21	-50.12
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890779	0	40	-1.0	-61.48	328.21	0.91	-60.57
CC1(S(=O)(=O)[N-]C(=O)C2CC2C2CCCC2)CCC1	REAL250004890780	0	41	-1.0	-55.25	322.33	5.28	-49.97
CSCC1(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890781	0	38	-1.0	-52.05	324.20	4.25	-47.80
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890782	0	39	-1.0	-53.69	308.24	3.61	-50.08
CC1(S(=O)(=O)[N-]C(=O)CC2(C#N)CCCCC2)CCC1	REAL250004890783	0	41	-1.0	-57.32	324.78	4.05	-53.27
CN1N=CC(C2CC2)=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890784	0	38	-1.0	-53.60	314.98	3.72	-49.88
CC1(S(=O)(=O)[N-]C(=O)C23CC2COC3(C)C)CCC1	REAL250004890785	0	39	-1.0	-50.75	313.63	2.67	-48.08
CC(=CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)(C)C	REAL250004890786	0	40	-1.0	-53.89	316.10	4.06	-49.83
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2(C)CCC2)N=N1	REAL250004890787	0	34	-1.0	-60.06	302.75	1.21	-58.85
CC1(S(=O)(=O)[N-]C(=O)CN2C=C(C3CC3)C=N2)CCC1	REAL250004890788	0	38	-1.0	-57.33	323.65	3.72	-53.61
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3(F)F)C2)CCC1	REAL250004890789	0	35	-1.0	-47.87	304.33	3.98	-43.89
CC1(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)CCC1	REAL250004890790	0	35	-1.0	-53.50	285.41	3.74	-49.76
CC(=CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CO1	REAL250004890791	0	35	-1.0	-53.34	301.53	3.47	-49.87
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C(F)F)CCC1	REAL250004890792	0	31	-1.0	-54.18	275.89	2.02	-52.16
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890793	0	40	-1.0	-56.00	321.85	5.37	-50.63
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004890794	0	40	-1.0	-51.25	330.99	3.15	-48.10
CC1(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)CCC1	REAL250004890795	0	38	-1.0	-53.40	301.47	4.24	-49.16
CC1(S(=O)(=O)[N-]C(=O)CCCC2=CC=CN=C2)CCC1	REAL250004890796	0	39	-1.0	-54.10	329.83	3.94	-50.16
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CF)C=C2)CCC1	REAL250004890797	0	34	-1.0	-56.74	297.70	4.37	-52.37
COC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CCOC1	REAL250004890798	0	39	-1.0	-54.63	319.03	1.39	-53.24
CC1(S(=O)(=O)[N-]C(=O)CCC2CC2(F)F)CCC1	REAL250004890799	0	34	-1.0	-52.42	297.24	3.63	-48.79
COCCCOCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890800	0	41	-1.0	-49.97	342.79	1.07	-48.90
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890801	0	37	-1.0	-54.30	319.81	1.47	-52.83
CC1=C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)OC=C1	REAL250004890802	0	34	-1.0	-54.46	293.42	2.92	-51.54
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCN23)CCC1	REAL250004890803	0	35	-1.0	-60.43	297.52	2.94	-57.49
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890804	0	39	-1.0	-50.77	318.81	3.95	-46.82
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(N)=N1	REAL250004890805	0	34	-1.0	-48.18	291.45	0.59	-47.59
CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCCN3C=C2)CCC1	REAL250004890806	0	39	-1.0	-63.96	317.81	4.67	-59.29
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)C=C2)CCC1	REAL250004890807	0	38	-1.0	-56.38	319.04	5.64	-50.74
COC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CCCC1	REAL250004890808	0	41	-1.0	-54.90	328.53	3.91	-50.99
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890809	0	37	-1.0	-52.02	311.13	3.54	-48.48
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890810	0	37	-1.0	-52.72	294.51	3.46	-49.26
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCCCC3)CCC1	REAL250004890811	0	44	-1.0	-53.77	338.66	5.35	-48.42
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890812	0	38	-1.0	-57.40	302.02	3.26	-54.14
CC(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CCCO1	REAL250004890813	0	41	-1.0	-53.70	323.15	2.68	-51.02
CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=N2)CCC1	REAL250004890814	0	34	-1.0	-56.27	298.91	1.27	-55.00
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890815	0	34	-1.0	-50.56	291.58	3.64	-46.92
CC1(S(=O)(=O)[N-]C(=O)COCC(F)F)CCC1	REAL250004890816	0	31	-1.0	-59.97	279.68	1.68	-58.29
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890817	0	41	-1.0	-53.06	323.13	4.53	-48.53
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890818	0	41	-1.0	-52.50	333.64	3.00	-49.50
CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)CCC1	REAL250004890819	0	30	-1.0	-63.35	270.12	1.72	-61.63
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890820	0	31	-1.0	-56.69	271.32	2.10	-54.59
COCC(OC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890821	0	35	-1.0	-52.86	295.55	0.57	-52.29
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3COCCN23)CCC1	REAL250004890822	0	36	-1.0	-56.13	302.91	1.46	-54.67
CC(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CO1	REAL250004890823	0	37	-1.0	-50.58	310.92	3.60	-46.98
CC1(S(=O)(=O)[N-]C(=O)C2C3CCCCCCC32)CCC1	REAL250004890824	0	44	-1.0	-54.67	328.11	5.16	-49.51
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NN=NN3C=C2)CCC1	REAL250004890825	0	32	-1.0	-49.08	286.49	1.66	-47.42
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)CC2)CCC1	REAL250004890826	0	44	-1.0	-52.63	344.94	5.75	-46.88
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890827	0	40	-1.0	-54.34	329.72	3.68	-50.66
COC1CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004890828	0	35	-1.0	-52.30	292.17	1.43	-50.87
CCOC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CC1	REAL250004890829	0	38	-1.0	-54.64	316.21	3.81	-50.83
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CS2)CCC1	REAL250004890830	0	32	-1.0	-54.82	292.28	3.73	-51.09
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890831	0	40	-1.0	-58.23	330.03	5.44	-52.79
CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=C2)CCC1	REAL250004890832	0	35	-1.0	-55.42	303.76	2.77	-52.65
CC(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=NC=C1	REAL250004890833	0	39	-1.0	-50.06	322.25	3.60	-46.46
CC1(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)CCC1	REAL250004890834	0	30	-1.0	-56.83	275.73	1.28	-55.55
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)CCC1	REAL250004890835	0	30	-1.0	-50.61	264.65	-2.28	-52.89
CC1(S(=O)(=O)[N-]C(=O)C2CCCC3(CC3)C2)CCC1	REAL250004890836	0	41	-1.0	-53.85	325.63	5.00	-48.85
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890837	0	37	-1.0	-52.32	308.98	3.20	-49.12
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890838	0	34	-1.0	-51.95	292.96	3.68	-48.27
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890838	1	35	0.0	-46.17	297.43	4.23	-41.94
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1C	REAL250004890839	0	38	-1.0	-57.10	313.75	3.56	-53.54
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890840	0	37	-1.0	-70.37	315.32	2.21	-68.16
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890841	0	31	-1.0	-49.94	281.68	2.13	-47.81
CC1=CC(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)=CC(C)=C1	REAL250004890842	0	40	-1.0	-54.02	334.92	5.46	-48.56
CCOC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004890843	0	38	-1.0	-53.11	309.27	2.20	-50.91
CCCCC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)C	REAL250004890844	0	45	-1.0	-51.92	342.08	5.49	-46.43
COC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CCC1	REAL250004890845	0	38	-1.0	-56.39	306.84	3.05	-53.34
CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)CCC1	REAL250004890846	0	33	-1.0	-52.92	278.14	1.31	-51.61
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)CCC1	REAL250004890847	0	35	-1.0	-53.27	286.35	3.77	-49.50
CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CC3)CC2)CCC1	REAL250004890848	0	41	-1.0	-52.99	325.63	4.99	-48.00
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890849	0	31	-1.0	-61.37	288.69	1.71	-59.66
CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)SC=C2)CCC1	REAL250004890850	0	28	-1.0	-54.73	274.63	2.98	-51.75
CC(=CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CS1	REAL250004890851	0	35	-1.0	-52.13	310.60	4.45	-47.68
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)CCC1	REAL250004890852	0	35	-1.0	-53.61	290.76	3.79	-49.82
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2(C)CCC2)N=N1	REAL250004890853	0	36	-1.0	-56.91	310.28	1.42	-55.49
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890854	0	34	-1.0	-55.62	294.07	2.05	-53.57
CC1(S(=O)(=O)[N-]C(=O)CC2=CC(C3CC3)=NO2)CCC1	REAL250004890855	0	37	-1.0	-53.45	319.19	3.82	-49.63
CC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2Cl)CCC1	REAL250004890856	0	28	-1.0	-55.36	274.60	2.91	-52.45
CCC(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)(C)C	REAL250004890857	0	45	-1.0	-52.33	331.61	4.39	-47.94
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890858	0	37	-1.0	-51.75	310.33	4.94	-46.81
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(F)F)O2)CCC1	REAL250004890859	0	31	-1.0	-51.32	287.20	2.56	-48.76
CC1(S(=O)(=O)[N-]C(=O)C2=C(C(F)F)N=CO2)CCC1	REAL250004890860	0	30	-1.0	-56.63	276.41	-1.02	-57.65
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=CC=NN32)CCC1	REAL250004890861	0	33	-1.0	-55.29	290.92	2.61	-52.68
CC1(S(=O)(=O)[N-]C(=O)C2=CN3CCOCC3=N2)CCC1	REAL250004890862	0	36	-1.0	-62.84	306.22	1.19	-61.65
CCOC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)C	REAL250004890863	0	40	-1.0	-55.04	320.38	3.80	-51.24
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)C	REAL250004890864	0	40	-1.0	-48.47	319.64	1.48	-46.99
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890865	0	37	-1.0	-48.31	294.77	0.66	-47.65
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890866	0	30	-1.0	-50.10	266.20	1.48	-48.62
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890867	0	33	-1.0	-50.49	287.67	2.22	-48.27
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CO2)CCC1	REAL250004890868	0	35	-1.0	-53.13	304.47	3.76	-49.37
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(N)=O)O2)CCC1	REAL250004890869	0	36	-1.0	-70.12	306.30	-0.73	-70.85
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890870	0	37	-1.0	-49.31	304.67	0.29	-49.02
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)CCC1	REAL250004890871	0	31	-1.0	-53.85	270.41	2.31	-51.54
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890872	0	33	-1.0	-50.71	282.88	0.38	-50.33
CC1(S(=O)(=O)[N-]C(=O)C2=NC=C3C=CC=CN32)CCC1	REAL250004890873	0	34	-1.0	-64.53	295.38	3.88	-60.65
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890874	0	36	-1.0	-51.31	307.56	2.80	-48.51
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)S1	REAL250004890875	0	34	-1.0	-55.48	299.65	3.90	-51.58
CC1(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)CCC1	REAL250004890876	0	38	-1.0	-56.03	301.45	4.28	-51.75
CC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCC2)CCC1	REAL250004890877	0	34	-1.0	-49.73	287.03	3.14	-46.59
CC1OC(C)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1C	REAL250004890878	0	41	-1.0	-51.18	323.68	2.45	-48.73
CC1(S(=O)(=O)[N-]C(=O)[C@]23CCC[C@H]2OCC3)CCC1	REAL250004890879	0	39	-1.0	-53.87	309.33	2.25	-51.62
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890880	0	37	-1.0	-56.62	300.39	2.49	-54.13
CSC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CO1	REAL250004890881	0	32	-1.0	-56.14	296.91	2.66	-53.48
CC1(S(=O)(=O)[N-]C(=O)C2=COC(C(F)F)=C2)CCC1	REAL250004890882	0	31	-1.0	-55.13	287.04	2.53	-52.60
CC1(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)CCC1	REAL250004890883	0	38	-1.0	-54.62	311.62	4.62	-50.00
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890884	0	38	-1.0	-69.94	310.15	2.91	-67.03
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CSC=C2)CCC1	REAL250004890885	0	35	-1.0	-53.40	310.70	4.46	-48.94
CC1(S(=O)(=O)[N-]C(=O)C2(F)CCOCC2)CCC1	REAL250004890886	0	35	-1.0	-50.81	290.31	1.28	-49.53
CC1C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1C1CC1	REAL250004890887	0	38	-1.0	-53.97	304.61	4.64	-49.33
CC1(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)CCC1	REAL250004890888	0	38	-1.0	-54.81	305.74	4.20	-50.61
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC3CCC2C3)CCC1	REAL250004890889	0	41	-1.0	-56.47	313.35	4.34	-52.13
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1C	REAL250004890890	0	37	-1.0	-52.44	309.17	1.72	-50.72
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890891	0	37	-1.0	-48.85	303.80	2.90	-45.95
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)CCC1	REAL250004890892	0	29	-1.0	-56.69	260.59	0.56	-56.13
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890893	0	34	-1.0	-65.54	293.07	2.05	-63.49
CC1CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(C)O1	REAL250004890894	0	38	-1.0	-50.02	308.83	2.01	-48.01
CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2C2CC23)CCC1	REAL250004890895	0	39	-1.0	-54.42	301.52	4.50	-49.92
CCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(C)=N1	REAL250004890896	0	37	-1.0	-56.80	313.77	2.69	-54.11
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C#N)N=C2)CCC1	REAL250004890897	0	34	-1.0	-48.93	307.92	2.65	-46.28
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)C(C)(C)C	REAL250004890898	0	45	-1.0	-52.17	328.01	4.28	-47.89
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCNC1=O	REAL250004890899	0	38	-1.0	-52.07	299.89	0.38	-51.69
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004890900	0	40	-1.0	-50.71	331.39	3.50	-47.21
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890901	0	33	-1.0	-59.76	290.71	2.35	-57.41
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890902	0	33	-1.0	-46.91	287.37	2.33	-44.58
CC1(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)CCC1	REAL250004890903	0	29	-1.0	-48.97	273.27	1.99	-46.98
CC1(S(=O)(=O)[N-]C(=O)C2=CN(C(F)F)N=C2)CCC1	REAL250004890904	0	31	-1.0	-52.95	287.47	1.42	-51.53
CCOCCCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890905	0	43	-1.0	-53.23	352.11	3.52	-49.71
CC1(S(=O)(=O)[N-]C(=O)C2=NC=C3CCCCN32)CCC1	REAL250004890906	0	38	-1.0	-59.92	312.14	3.45	-56.47
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890907	0	30	-1.0	-57.77	265.44	1.34	-56.43
CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=CN=C3N=C2)CCC1	REAL250004890908	0	33	-1.0	-49.42	291.25	4.67	-44.75
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890909	0	38	-1.0	-54.77	311.69	4.64	-50.13
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1C	REAL250004890910	0	37	-1.0	-55.44	311.47	2.56	-52.88
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC3CC3)N=C2)CCC1	REAL250004890911	0	38	-1.0	-54.63	326.94	3.68	-50.95
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3C=CNC3=C2)CCC1	REAL250004890912	0	34	-1.0	-58.19	295.70	1.68	-56.51
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)N=C1	REAL250004890913	0	39	-1.0	-58.50	328.48	3.93	-54.57
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)CCC1	REAL250004890914	0	39	-1.0	-57.95	305.06	3.42	-54.53
CN1N=NC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890915	0	29	-1.0	-55.56	263.40	-0.86	-56.42
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C3CC3)O2)CCC1	REAL250004890916	0	34	-1.0	-55.70	300.09	1.00	-54.70
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890917	0	33	-1.0	-54.77	289.51	-0.26	-55.03
CN1CCC(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C1=O	REAL250004890918	0	38	-1.0	-68.20	313.10	2.91	-65.29
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890919	0	43	-1.0	-55.56	328.34	4.67	-50.89
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=N2)CCC1	REAL250004890920	0	33	-1.0	-55.57	291.96	2.60	-52.97
CC1=COC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890921	0	31	-1.0	-56.38	274.03	2.14	-54.24
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2F)CCC1	REAL250004890922	0	35	-1.0	-58.50	307.54	4.69	-53.81
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(F)C=C2)CCC1	REAL250004890923	0	35	-1.0	-52.07	308.43	4.72	-47.35
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN3N=CC=C23)CCC1	REAL250004890924	0	34	-1.0	-57.20	292.74	3.54	-53.66
CC1(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)CCC1	REAL250004890925	0	35	-1.0	-66.79	290.85	0.67	-66.12
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890926	0	34	-1.0	-53.23	289.45	-1.04	-54.27
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)NC=N1	REAL250004890927	0	31	-1.0	-53.81	268.84	1.47	-52.34
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)C3(C)CCC3)CC2)=C1	REAL250004890928	0	37	-1.0	-50.50	312.99	3.99	-46.51
CN1C=NC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CC1=O	REAL250004890929	0	33	-1.0	-63.14	291.20	1.93	-61.21
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004890930	0	40	-1.0	-55.97	323.64	0.55	-55.42
CCCC(CC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890931	0	39	-1.0	-51.44	304.95	4.36	-47.08
CC1(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)CCC1	REAL250004890932	0	36	-1.0	-55.85	307.55	4.90	-50.95
CC(C)(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)CC(F)F	REAL250004890933	0	39	-1.0	-49.32	309.85	3.67	-45.65
CC1(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)CCC1	REAL250004890934	0	38	-1.0	-52.45	300.27	4.20	-48.25
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1C	REAL250004890935	0	38	-1.0	-61.55	315.73	4.39	-57.16
CC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC(F)(F)C1	REAL250004890936	0	34	-1.0	-54.30	288.68	3.13	-51.17
CC(C)OC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004890937	0	41	-1.0	-52.30	327.71	3.36	-48.94
CC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)CCC1	REAL250004890938	0	35	-1.0	-50.27	293.22	-0.33	-50.60
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890939	0	37	-1.0	-62.04	310.83	2.99	-59.05
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CSC=C2)CCC1	REAL250004890940	0	32	-1.0	-54.83	292.13	3.61	-51.22
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)CCC1	REAL250004890941	0	38	-1.0	-52.26	316.88	4.95	-47.31
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890942	0	37	-1.0	-49.08	293.94	3.35	-45.73
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)C3(C)CCC3)(C1)C2	REAL250004890943	0	44	-1.0	-54.91	353.18	5.52	-49.39
CC1COC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004890944	0	35	-1.0	-56.76	288.65	2.26	-54.50
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCO[C@H]2C2CC2)CCC1	REAL250004890945	0	39	-1.0	-52.38	315.93	2.97	-49.41
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890946	0	40	-1.0	-63.30	336.17	3.60	-59.70
CC1(S(=O)(=O)[N-]C(=O)CC2CC(C)(C)CO2)CCC1	REAL250004890947	0	41	-1.0	-56.82	328.51	3.15	-53.67
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890948	0	38	-1.0	-53.39	307.13	1.67	-51.72
C=C1CCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890949	0	38	-1.0	-52.45	306.64	4.13	-48.32
CC1(S(=O)(=O)[N-]C(=O)C2CCC=CCCC2)CCC1	REAL250004890950	0	41	-1.0	-52.23	311.80	4.61	-47.62
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890951	0	38	-1.0	-56.01	314.12	3.59	-52.42
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CC2)CCC1	REAL250004890952	0	35	-1.0	-53.70	297.68	3.27	-50.43
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890953	0	33	-1.0	-47.62	287.51	2.33	-45.29
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CCCO1	REAL250004890954	0	38	-1.0	-58.34	303.90	2.88	-55.46
CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=CC=N2)CCC1	REAL250004890955	0	37	-1.0	-55.81	319.34	2.72	-53.09
CC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)CCC1	REAL250004890956	0	38	-1.0	-53.50	300.93	4.67	-48.83
CC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)CCC1	REAL250004890957	0	35	-1.0	-53.48	286.78	4.06	-49.42
COC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCSC1	REAL250004890958	0	36	-1.0	-48.83	300.86	1.54	-47.29
CC1(S(=O)(=O)[N-]C(=O)C2(C3CCCCC3)CC2)CCC1	REAL250004890959	0	44	-1.0	-54.41	339.59	5.73	-48.68
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890960	0	34	-1.0	-59.64	297.98	2.60	-57.04
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890961	0	39	-1.0	-53.36	315.81	2.50	-50.86
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(N)=O)C2)CCC1	REAL250004890962	0	38	-1.0	-64.50	312.71	-0.33	-64.83
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890963	0	38	-1.0	-53.74	304.29	4.10	-49.64
C#CCSCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890964	0	30	-1.0	-53.82	282.39	3.00	-50.82
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890965	0	35	-1.0	-60.18	307.65	2.24	-57.94
CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)CCC1	REAL250004890966	0	29	-1.0	-62.77	261.32	0.83	-61.94
CC1(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)CCC1	REAL250004890967	0	34	-1.0	-50.08	280.34	2.70	-47.38
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890968	0	35	-1.0	-63.93	306.09	-0.38	-64.31
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890969	0	38	-1.0	-60.81	318.80	2.56	-58.25
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N(C)C1=O	REAL250004890970	0	35	-1.0	-53.56	301.37	2.19	-51.37
CC1(S(=O)(=O)[N-]C(=O)CC2=CON=C2)CCC1	REAL250004890971	0	30	-1.0	-50.49	267.08	1.54	-48.95
CC1(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)CCC1	REAL250004890972	0	32	-1.0	-48.30	283.03	1.31	-46.99
CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)CCC1	REAL250004890973	0	35	-1.0	-56.02	287.97	3.73	-52.29
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890974	0	35	-1.0	-62.96	306.58	4.10	-58.86
CC1(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)CCC1	REAL250004890975	0	38	-1.0	-52.46	304.04	4.29	-48.17
CC1(S(=O)(=O)[N-]C(=O)CC2CCCC2(F)F)CCC1	REAL250004890976	0	37	-1.0	-59.56	304.78	3.80	-55.76
CC1(S(=O)(=O)[N-]C(=O)C2CC[C@@H]3C[C@@H]3CC2)CCC1	REAL250004890977	0	41	-1.0	-53.11	308.23	4.66	-48.45
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890978	0	35	-1.0	-51.26	306.52	4.56	-46.70
CC1(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)CCC1	REAL250004890979	0	35	-1.0	-52.77	287.55	3.44	-49.33
CCCCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004890980	0	40	-1.0	-55.71	327.99	4.68	-51.03
CC1=CC(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)=NO1	REAL250004890981	0	33	-1.0	-59.73	288.27	2.33	-57.40
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890982	0	45	-1.0	-55.31	329.26	4.23	-51.08
CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC32CCC2)CCC1	REAL250004890983	0	40	-1.0	-52.22	324.20	3.26	-48.96
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004890984	0	33	-1.0	-52.93	289.02	2.33	-50.60
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890985	0	37	-1.0	-51.25	302.98	3.71	-47.54
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890986	0	38	-1.0	-52.90	323.54	3.16	-49.74
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CN3C=N2)CCC1	REAL250004890987	0	34	-1.0	-62.47	297.60	4.90	-57.57
C=CC1(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)CCCCC1	REAL250004890988	0	44	-1.0	-50.52	328.50	4.83	-45.69
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890989	0	37	-1.0	-51.63	320.13	3.55	-48.08
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004890990	0	40	-1.0	-61.93	334.35	3.30	-58.63
CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CCC3)N=C2)CCC1	REAL250004890991	0	38	-1.0	-54.99	319.43	3.23	-51.76
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NC=CC=C3O2)CCC1	REAL250004890992	0	33	-1.0	-57.50	294.05	2.03	-55.47
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CCC2)CCC1	REAL250004890993	0	38	-1.0	-53.41	314.10	3.86	-49.55
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2OCC3)CCC1	REAL250004890994	0	36	-1.0	-65.66	304.65	4.23	-61.43
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CCC2)=NO1	REAL250004890995	0	36	-1.0	-53.74	310.54	3.04	-50.70
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890996	0	43	0.0	-40.90	319.33	3.77	-37.13
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890996	1	43	0.0	-40.76	319.20	3.80	-36.96
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890996	1	42	-1.0	-55.27	325.30	1.88	-53.39
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC(F)=C2)CCC1	REAL250004890997	0	34	-1.0	-50.78	303.33	2.95	-47.83
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890998	0	38	-1.0	-50.42	309.63	2.05	-48.37
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004890999	0	40	-1.0	-54.17	326.13	5.18	-48.99
COC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=NC=N1	REAL250004891000	0	33	-1.0	-52.88	293.06	-0.09	-52.97
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004891001	0	33	-1.0	-54.87	292.72	-1.86	-56.73
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSCC(=O)N2)CCC1	REAL250004891002	0	33	-1.0	-47.95	291.78	-0.19	-48.14
CC(C)(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C(F)F	REAL250004891003	0	36	-1.0	-47.61	295.26	3.12	-44.49
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891004	0	35	-1.0	-52.30	291.83	1.12	-51.18
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)CCC1	REAL250004891005	0	28	-1.0	-49.42	258.57	1.57	-47.85
CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2F)CCC1	REAL250004891006	0	37	-1.0	-53.86	298.83	3.95	-49.91
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891007	0	43	-1.0	-55.56	326.03	4.23	-51.33
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(C)=C1	REAL250004891008	0	36	-1.0	-58.39	303.05	2.91	-55.48
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)CCC1	REAL250004891009	0	35	-1.0	-52.69	287.20	3.45	-49.24
CC(C)C1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)COC1	REAL250004891010	0	38	-1.0	-51.49	302.35	1.58	-49.91
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=COC3=CC=N2)CCC1	REAL250004891011	0	33	-1.0	-61.69	290.78	1.96	-59.73
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1C	REAL250004891012	0	36	-1.0	-60.45	304.99	2.86	-57.59
CC1(S(=O)(=O)[N-]C(=O)C2=CN3CCCCC3=N2)CCC1	REAL250004891013	0	38	-1.0	-64.59	315.32	3.55	-61.04
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891014	0	38	-1.0	-52.71	318.49	3.73	-48.98
CC1(S(=O)(=O)[N-]C(=O)CC2CCCOCC2)CCC1	REAL250004891015	0	41	-1.0	-49.83	316.41	2.60	-47.23
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004891016	0	35	-1.0	-54.57	308.45	2.66	-51.91
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004891017	0	43	-1.0	-54.18	328.46	4.60	-49.58
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)COC1	REAL250004891018	0	41	-1.0	-52.97	321.09	2.26	-50.71
CN1C=C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)N=N1	REAL250004891019	0	33	-1.0	-64.70	288.13	0.69	-64.01
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004891020	0	36	-1.0	-49.68	310.56	3.09	-46.59
CC1(C)C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C1(C)C	REAL250004891021	0	43	-1.0	-54.03	335.09	4.78	-49.25
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)C3(C)CCC3)C2)C1	REAL250004891022	0	44	-1.0	-54.54	340.45	5.20	-49.34
CC(C)CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)C	REAL250004891023	0	45	-1.0	-51.97	341.46	5.51	-46.46
CC1(S(=O)(=O)[N-]C(=O)C2C3CCC(C3)C2(C)C)CCC1	REAL250004891024	0	44	-1.0	-55.14	326.70	4.80	-50.34
C[C@@H](C(=O)[N-]S(=O)(=O)C1(C)CCC1)N1C=NN=N1	REAL250004891025	0	32	-1.0	-51.67	280.53	1.09	-50.58
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891026	0	34	-1.0	-52.16	291.70	-0.53	-52.69
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004891027	0	38	-1.0	-49.70	308.24	3.96	-45.74
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2F)CCC1	REAL250004891028	0	32	-1.0	-53.86	295.06	4.00	-49.86
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C(N)=O)=C2)CCC1	REAL250004891029	0	34	-1.0	-59.19	301.83	-1.39	-60.58
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(N)=O)=CC=N2)CCC1	REAL250004891030	0	34	-1.0	-68.35	300.48	-1.57	-69.92
CC1(S(=O)(=O)[N-]C(=O)COC2(C)CCCC2)CCC1	REAL250004891031	0	41	-1.0	-56.18	325.69	3.82	-52.36
CC1(S(=O)(=O)[N-]C(=O)CCC2CC(F)(F)C2)CCC1	REAL250004891032	0	37	-1.0	-49.79	315.03	4.17	-45.62
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=C1F	REAL250004891033	0	33	-1.0	-56.52	292.34	2.22	-54.30
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)CCC1	REAL250004891034	0	36	-1.0	-53.46	294.11	1.99	-51.47
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891035	0	40	-1.0	-51.80	325.22	4.63	-47.17
CC1(S(=O)(=O)[N-]C(=O)C2CCOC(C)(C)C2)CCC1	REAL250004891036	0	41	-1.0	-53.37	320.04	2.43	-50.94
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H](OC(F)F)C2)CCC1	REAL250004891037	0	35	-1.0	-53.70	304.37	1.77	-51.93
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891038	0	40	-1.0	-51.09	310.79	4.12	-46.97
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C2CC2)CCC1	REAL250004891039	0	41	-1.0	-55.06	323.72	4.99	-50.07
COC1CCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891040	0	38	-1.0	-55.02	309.52	2.03	-52.99
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)CCC1	REAL250004891041	0	38	-1.0	-53.12	296.59	4.13	-48.99
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891042	0	37	-1.0	-58.22	313.60	3.09	-55.13
CCC1=NC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CS1	REAL250004891043	0	33	-1.0	-58.83	299.03	1.83	-57.00
CC1(S(=O)(=O)[N-]C(=O)C2CCC3CC3CC2)CCC1	REAL250004891044	0	41	-1.0	-52.93	317.67	4.95	-47.98
CC1(S(=O)(=O)[N-]C(=O)CC2CCC=CCC2)CCC1	REAL250004891045	0	41	-1.0	-51.50	318.06	4.80	-46.70
CC1(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)CCC1	REAL250004891046	0	36	-1.0	-54.65	292.62	2.06	-52.59
CC1(S(=O)(=O)[N-]C(=O)C2=CCCC(C)(C)C2)CCC1	REAL250004891047	0	41	-1.0	-56.24	321.35	4.71	-51.53
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN=C2)CCC1	REAL250004891048	0	34	-1.0	-54.37	296.91	2.89	-51.48
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)O2)CCC1	REAL250004891049	0	35	-1.0	-56.97	305.55	3.87	-53.10
CC1(CCC(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004891050	0	37	-1.0	-51.96	301.55	3.85	-48.11
CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)CCC1	REAL250004891051	0	39	-1.0	-56.59	307.34	4.74	-51.85
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891052	0	41	-1.0	-50.74	308.52	4.62	-46.12
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891053	0	40	-1.0	-55.44	325.46	5.64	-49.80
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004891054	0	34	-1.0	-72.43	294.58	3.06	-69.37
CC1(S(=O)(=O)[N-]C(=O)CC2=NOC(C3CC3)=C2)CCC1	REAL250004891055	0	37	-1.0	-59.38	320.04	3.89	-55.49
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)CCC1	REAL250004891056	0	35	-1.0	-55.31	302.03	4.65	-50.66
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC(F)=C2)CCC1	REAL250004891057	0	35	-1.0	-53.67	308.44	4.72	-48.95
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)CCC1	REAL250004891058	0	41	-1.0	-53.45	313.32	4.73	-48.72
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891059	0	33	-1.0	-51.47	288.92	2.13	-49.34
CC1(S(=O)(=O)[N-]C(=O)C2=CN3CCOCC3=C2)CCC1	REAL250004891060	0	37	-1.0	-61.10	311.62	2.31	-58.79
COC1(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004891061	0	35	-1.0	-54.30	293.59	1.44	-52.86
CC1(S(=O)(=O)[N-]C(=O)CC2CCC3CC3C2)CCC1	REAL250004891062	0	41	-1.0	-52.68	319.66	4.99	-47.69
CC1=NSC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004891063	0	30	-1.0	-50.50	277.46	1.69	-48.81
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CC=CN3C=N2)CCC1	REAL250004891064	0	34	-1.0	-70.61	296.25	4.66	-65.95
CCOCCOCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891065	0	41	-1.0	-51.57	343.10	1.42	-50.15
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCCO2)CCC1	REAL250004891066	0	39	-1.0	-53.56	319.35	3.08	-50.48
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891067	0	33	-1.0	-47.01	277.52	2.44	-44.57
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCNC(=O)C2)CCC1	REAL250004891068	0	38	-1.0	-57.66	307.62	0.02	-57.64
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004891069	0	34	-1.0	-51.92	303.96	3.92	-48.00
CC1(S(=O)(=O)[N-]C(=O)C2CC=CCO2)CCC1	REAL250004891070	0	33	-1.0	-55.83	278.18	2.28	-53.55
CC1(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)CCC1	REAL250004891071	0	34	-1.0	-54.50	286.73	3.28	-51.22
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3(F)F)C2)CCC1	REAL250004891072	0	35	-1.0	-47.87	304.33	3.98	-43.89
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C2CC2)CCC1	REAL250004891073	0	38	-1.0	-57.59	313.54	5.55	-52.04
CC1(S(=O)(=O)[N-]C(=O)C=CC2=NC=CS2)CCC1	REAL250004891074	0	31	-1.0	-53.43	289.66	2.01	-51.42
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1C	REAL250004891075	0	38	-1.0	-56.49	319.18	3.61	-52.88
COC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=CS1	REAL250004891076	0	32	-1.0	-62.46	290.79	2.78	-59.68
CC1(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CCC3)CCC1	REAL250004891077	0	35	-1.0	-51.99	300.84	3.99	-48.00
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891078	0	37	-1.0	-51.57	309.51	3.93	-47.64
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCCCO1	REAL250004891079	0	40	-1.0	-53.64	323.98	3.40	-50.24
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891080	0	37	-1.0	-52.41	310.12	1.43	-50.98
CC1(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])CCC1	REAL250004891081	0	32	-1.0	-53.41	282.69	2.33	-51.08
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(C)=N1	REAL250004891082	0	40	-1.0	-56.09	335.28	3.45	-52.64
CCCN1N=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1C	REAL250004891083	0	40	-1.0	-54.76	332.97	3.31	-51.45
CC1(S(=O)(=O)[N-]C(=O)COCC(F)(F)F)CCC1	REAL250004891084	0	31	-1.0	-54.43	286.24	1.83	-52.60
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CCCO1	REAL250004891085	0	41	-1.0	-59.47	321.76	3.25	-56.22
CCC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)C	REAL250004891086	0	39	-1.0	-50.65	300.90	3.51	-47.14
CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2COC3)CCC1	REAL250004891087	0	33	-1.0	-56.29	288.55	0.90	-55.39
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891088	0	38	-1.0	-55.99	317.34	5.44	-50.55
CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3(C)C)CCC1	REAL250004891089	0	44	-1.0	-55.50	326.99	4.66	-50.84
CC1(S(=O)(=O)[N-]C(=O)CN2C=C(C#N)C=N2)CCC1	REAL250004891090	0	32	-1.0	-53.74	293.72	2.00	-51.74
CC(=CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)C	REAL250004891091	0	37	-1.0	-53.39	300.08	3.66	-49.73
CC1(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)CCC1	REAL250004891092	0	33	-1.0	-49.99	288.48	2.34	-47.65
CC1(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)CCC1	REAL250004891093	0	36	-1.0	-54.61	295.52	2.04	-52.57
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=NC=C2)CCC1	REAL250004891094	0	37	-1.0	-53.47	315.23	3.74	-49.73
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C(C)O1	REAL250004891095	0	37	-1.0	-56.19	313.86	3.82	-52.37
CCC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C(C)O1	REAL250004891096	0	37	-1.0	-55.38	313.86	3.82	-51.56
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891097	0	39	-1.0	-59.58	315.46	3.66	-55.92
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891098	0	35	-1.0	-49.46	291.18	1.24	-48.22
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004891099	0	38	-1.0	-62.12	325.03	3.26	-58.86
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891100	0	45	-1.0	-51.62	344.54	4.89	-46.73
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C(C)O1	REAL250004891101	0	40	-1.0	-54.91	335.36	4.60	-50.31
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)OC=N1	REAL250004891102	0	33	-1.0	-53.23	286.30	-0.54	-53.77
CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CCC3)OC=N2)CCC1	REAL250004891103	0	37	-1.0	-58.78	312.67	0.86	-57.92
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=CS1	REAL250004891104	0	30	-1.0	-57.65	272.65	1.11	-56.54
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891105	0	40	-1.0	-55.19	312.94	3.91	-51.28
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N(C)N=C1	REAL250004891106	0	40	-1.0	-52.83	326.03	3.63	-49.20
CC1(S(=O)(=O)[N-]C(=O)C2=CSC3=NC=CN23)CCC1	REAL250004891107	0	31	-1.0	-49.55	283.69	3.27	-46.28
CSC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)C	REAL250004891108	0	37	-1.0	-52.63	305.31	3.27	-49.36
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C(N)=O)C=N2)CCC1	REAL250004891109	0	33	-1.0	-49.89	297.38	-3.38	-53.27
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CC(C)=N1	REAL250004891110	0	36	-1.0	-53.86	308.11	2.99	-50.87
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=C(F)C=C1	REAL250004891111	0	37	-1.0	-50.27	315.41	4.71	-45.56
CC1(S(=O)(=O)[N-]C(=O)C2CCCC3=NC=NN32)CCC1	REAL250004891112	0	37	-1.0	-56.28	307.18	3.73	-52.55
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891113	0	37	-1.0	-54.63	292.81	3.42	-51.21
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCCO1	REAL250004891114	0	39	-1.0	-57.01	320.21	0.54	-56.47
CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3(C)C)CCC1	REAL250004891115	0	44	-1.0	-55.50	326.99	4.66	-50.84
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891116	0	35	-1.0	-62.14	296.84	2.76	-59.38
C#CC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCCC1	REAL250004891117	0	36	-1.0	-54.59	300.29	3.95	-50.64
CN1C=CC(C(C)(C)C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004891118	0	40	-1.0	-64.75	331.01	3.15	-61.60
CC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC(C#N)C1	REAL250004891119	0	35	-1.0	-56.24	297.84	3.33	-52.91
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(F)N=C2)CCC1	REAL250004891120	0	34	-1.0	-51.84	303.32	2.83	-49.01
CC1(S(=O)(=O)[N-]C(=O)C2(N3C=CN=N3)CC2)CCC1	REAL250004891121	0	34	-1.0	-49.42	294.54	1.72	-47.70
CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)CC3)CCC1	REAL250004891122	0	41	-1.0	-55.77	314.87	4.48	-51.29
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NC=NN3C=C2)CCC1	REAL250004891123	0	33	-1.0	-52.38	291.76	3.96	-48.42
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)CCC1	REAL250004891124	0	39	-1.0	-53.61	302.00	2.15	-51.46
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891125	0	40	-1.0	-53.04	317.13	2.65	-50.39
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891126	0	34	-1.0	-52.74	292.36	1.65	-51.09
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CCF)CCC1	REAL250004891127	0	34	-1.0	-48.63	295.08	2.62	-46.01
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)N=CS1	REAL250004891128	0	33	-1.0	-58.08	293.96	1.88	-56.20
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3SC=CN23)CCC1	REAL250004891129	0	31	-1.0	-57.56	286.28	3.19	-54.37
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCO1	REAL250004891130	0	33	-1.0	-53.26	276.75	1.79	-51.47
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004891131	0	37	-1.0	-62.74	316.39	2.83	-59.91
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891132	0	40	-1.0	-53.19	324.26	3.81	-49.38
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891133	0	33	-1.0	-46.02	286.73	2.80	-43.22
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891134	0	35	-1.0	-58.26	292.75	4.31	-53.95
CC1(S(=O)(=O)[N-]C(=O)C2(CC(F)F)CCC2)CCC1	REAL250004891135	0	37	-1.0	-55.60	307.85	3.55	-52.05
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)CCC1	REAL250004891136	0	35	-1.0	-47.09	297.12	3.87	-43.22
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(CCCC3)O2)CCC1	REAL250004891137	0	38	-1.0	-57.95	315.66	4.13	-53.82
CC1(S(=O)(=O)[N-]C(=O)CN2CCNC(=O)C2)CCC1	REAL250004891138	0	37	-1.0	-58.69	304.27	-2.50	-61.19
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891139	0	35	-1.0	-52.37	294.96	-0.33	-52.70
CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC23CCC3)CCC1	REAL250004891140	0	36	-1.0	-49.43	309.72	4.09	-45.34
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCOC3)CCC1	REAL250004891141	0	39	-1.0	-52.51	314.02	2.26	-50.25
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCCC3=N2)CCC1	REAL250004891142	0	37	-1.0	-61.07	311.09	3.51	-57.56
CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2CCCC3)CCC1	REAL250004891143	0	38	-1.0	-59.37	314.20	4.12	-55.25
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891144	0	43	-1.0	-53.80	333.11	4.71	-49.09
CC1(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)CCC1	REAL250004891145	0	29	-1.0	-52.89	262.41	0.32	-52.57
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)C3(C)CCC3)C[C@@H]21	REAL250004891146	0	41	-1.0	-54.49	320.30	4.72	-49.77
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CC=N2)CCC1	REAL250004891147	0	37	-1.0	-60.58	315.36	3.68	-56.90
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891148	0	37	-1.0	-51.62	305.48	3.92	-47.70
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891149	0	34	-1.0	-59.15	292.35	2.15	-57.00
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891150	0	36	-1.0	-53.17	310.61	2.89	-50.28
CC1(S(=O)(=O)[N-]C(=O)C2=NN(CCF)C=C2)CCC1	REAL250004891151	0	34	-1.0	-60.34	301.48	2.21	-58.13
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)CCC1	REAL250004891152	0	36	-1.0	-54.44	297.35	2.62	-51.82
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)S1	REAL250004891153	0	33	-1.0	-52.27	298.80	2.11	-50.16
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891154	0	42	-1.0	-52.25	328.07	4.52	-47.73
CC1(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CC3)CCC1	REAL250004891155	0	32	-1.0	-52.25	288.06	3.56	-48.69
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891156	0	36	-1.0	-47.05	316.35	-0.25	-47.30
COCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)OC=C1	REAL250004891157	0	35	-1.0	-54.82	304.38	1.25	-53.57
CC1(S(=O)(=O)[N-]C(=O)C2CC3C=CCC(C3)C2)CCC1	REAL250004891158	0	42	-1.0	-53.52	322.10	5.01	-48.51
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004891159	0	34	-1.0	-53.95	294.26	1.03	-52.92
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)CCC1	REAL250004891160	0	33	-1.0	-51.84	283.23	-1.47	-53.31
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004891161	0	37	-1.0	-53.89	314.81	2.21	-51.68
CC1(S(=O)(=O)[N-]C(=O)COC2CCCOC2)CCC1	REAL250004891162	0	39	-1.0	-53.84	319.65	1.66	-52.18
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2(C)CCC2)=NN1C	REAL250004891163	0	40	-1.0	-57.00	335.81	3.09	-53.91
CN1N=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1F	REAL250004891164	0	31	-1.0	-54.84	280.05	1.16	-53.68
CC1(C)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1(F)F	REAL250004891165	0	34	-1.0	-50.46	289.27	3.16	-47.30
CC1(S(=O)(=O)[N-]C(=O)[C@]23CCC[C@H]2CC(=O)C3)CCC1	REAL250004891166	0	40	-1.0	-59.29	318.46	3.68	-55.61
CC1(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)CCC1	REAL250004891167	0	34	-1.0	-50.88	292.10	3.51	-47.37
CC1(S(=O)(=O)[N-]C(=O)C2=NC=C(Cl)C=N2)CCC1	REAL250004891168	0	29	-1.0	-55.47	277.99	1.34	-54.13
CC1(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)CCC1	REAL250004891169	0	30	-1.0	-50.62	264.43	-2.25	-52.87
CC1(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)CCC1	REAL250004891170	0	30	-1.0	-50.63	264.47	-2.24	-52.87
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=NN1CC	REAL250004891171	0	40	-1.0	-56.08	333.79	3.29	-52.79
CCC(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CC1	REAL250004891172	0	40	-1.0	-52.20	320.56	4.61	-47.59
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891173	0	35	-1.0	-55.60	293.57	4.04	-51.56
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(=O)N3)C2)CCC1	REAL250004891174	0	36	-1.0	-57.03	302.67	-0.65	-57.68
CC1(S(=O)(=O)[N-]C(=O)C2CCC3=NN=NN3C2)CCC1	REAL250004891175	0	36	-1.0	-45.64	302.16	1.17	-44.47
CC1(S(=O)(=O)[N-]C(=O)CCOC2CC2)CCC1	REAL250004891176	0	35	-1.0	-49.47	297.98	1.97	-47.50
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891177	0	35	-1.0	-54.38	300.30	0.10	-54.28
CC1(S(=O)(=O)[N-]C(=O)CN2N=NN=C2C2CC2)CCC1	REAL250004891178	0	36	-1.0	-54.10	313.87	2.04	-52.06
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=N2)CCC1	REAL250004891179	0	33	-1.0	-53.64	294.39	2.94	-50.70
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)CCC1	REAL250004891180	0	33	-1.0	-49.85	290.12	-0.67	-50.52
CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C2CCC2)CCC1	REAL250004891181	0	37	-1.0	-52.18	313.78	3.53	-48.65
CC1(S(=O)(=O)[N-]C(=O)C(F)CC2CCCC2)CCC1	REAL250004891182	0	40	-1.0	-51.01	323.01	4.53	-46.48
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCCO3)CCC1	REAL250004891183	0	39	-1.0	-56.78	314.82	2.46	-54.32
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC3=CC=CC=C32)CCC1	REAL250004891184	0	38	-1.0	-54.72	310.52	5.37	-49.35
CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)CC2)CCC1	REAL250004891185	0	44	-1.0	-53.33	338.09	5.34	-47.99
CC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC(F)C1	REAL250004891186	0	34	-1.0	-49.97	281.76	3.02	-46.95
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891187	0	40	-1.0	-54.54	314.63	4.23	-50.31
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(C)=CO1	REAL250004891188	0	37	-1.0	-58.67	317.50	3.67	-55.00
CC1(S(=O)(=O)[N-]C(=O)C23CCCC2CCC3)CCC1	REAL250004891189	0	41	-1.0	-56.70	315.50	4.63	-52.07
COC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CC(C)=N1	REAL250004891190	0	37	-1.0	-52.59	318.69	0.87	-51.72
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891191	0	43	-1.0	-48.93	333.18	2.50	-46.43
CCSC(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891192	0	34	-1.0	-54.15	295.16	3.04	-51.11
CC1(S(=O)(=O)[N-]C(=O)CC2COCCO2)CCC1	REAL250004891193	0	36	-1.0	-55.89	297.10	1.05	-54.84
CC(C)(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)(F)F	REAL250004891194	0	39	-1.0	-48.37	309.03	3.51	-44.86
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891195	0	40	-1.0	-53.42	316.23	4.16	-49.26
CC(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C(F)F	REAL250004891196	0	33	-1.0	-50.03	281.72	2.71	-47.32
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C(C)C=N1	REAL250004891197	0	36	-1.0	-52.07	302.71	3.00	-49.07
CC1(S(=O)(=O)[N-]C(=O)C2CCCC3=CC=NN32)CCC1	REAL250004891198	0	38	-1.0	-57.73	312.45	3.03	-54.70
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCC3=C2)CCC1	REAL250004891199	0	37	-1.0	-55.46	310.25	3.63	-51.83
CC1(S(=O)(=O)[N-]C(=O)CC2OCCC2(C)C)CCC1	REAL250004891200	0	41	-1.0	-58.10	322.29	3.06	-55.04
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(C)=N1	REAL250004891201	0	38	-1.0	-48.24	319.42	2.72	-45.52
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=NC(C)=N1	REAL250004891202	0	35	-1.0	-54.67	304.21	1.99	-52.68
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=NS1	REAL250004891203	0	30	-1.0	-48.44	272.87	1.93	-46.51
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC=N2)CCC1	REAL250004891204	0	33	-1.0	-55.16	294.26	1.29	-53.87
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(F)C(F)=C2)CCC1	REAL250004891205	0	30	-1.0	-43.86	277.54	1.73	-42.13
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891206	0	34	-1.0	-54.19	299.54	1.68	-52.51
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891207	0	37	-1.0	-61.38	318.68	3.14	-58.24
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC3=CC=CC=C32)CCC1	REAL250004891208	0	38	-1.0	-54.74	312.07	5.42	-49.32
CC1(S(=O)(=O)[N-]C(=O)C2=NN(CC#N)C=C2)CCC1	REAL250004891209	0	32	-1.0	-69.53	294.33	1.80	-67.73
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCOC3=C2)CCC1	REAL250004891210	0	36	-1.0	-60.15	305.55	3.40	-56.75
CC1(S(=O)(=O)[N-]C(=O)CC2C[C@@H]3COC[C@H]23)CCC1	REAL250004891211	0	39	-1.0	-54.62	313.84	2.48	-52.14
CC1(S(=O)(=O)[N-]C(=O)CN2N=NC(C3CC3)=N2)CCC1	REAL250004891212	0	36	-1.0	-54.80	315.97	1.67	-53.13
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004891213	0	33	-1.0	-66.20	289.88	2.69	-63.51
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC#N)CCC1	REAL250004891214	0	32	-1.0	-51.49	287.84	2.22	-49.27
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891215	0	36	-1.0	-50.94	298.75	3.25	-47.69
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891216	0	31	-1.0	-49.46	283.42	3.01	-46.45
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891217	0	40	-1.0	-52.86	318.73	4.50	-48.36
CC1(S(=O)(=O)[N-]C(=O)CCCC2CCC2)CCC1	REAL250004891218	0	40	-1.0	-51.65	323.31	4.78	-46.87
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891219	0	40	0.0	-42.72	306.98	3.64	-39.08
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891219	1	40	0.0	-42.83	307.00	3.64	-39.19
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891220	0	37	-1.0	-47.49	310.81	4.20	-43.29
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3OC=CC3=C2)CCC1	REAL250004891221	0	33	-1.0	-54.14	292.04	0.84	-53.30
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891222	0	40	-1.0	-49.41	314.44	4.05	-45.36
CCC(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)OC	REAL250004891223	0	37	-1.0	-52.82	300.79	2.34	-50.48
CCC(CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CCC1	REAL250004891224	0	43	-1.0	-52.33	331.87	4.98	-47.35
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891225	0	37	-1.0	-54.28	314.75	3.39	-50.89
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891226	0	37	-1.0	-53.00	314.89	3.42	-49.58
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891227	0	35	-1.0	-54.52	304.35	4.18	-50.34
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC(C3)C2)CCC1	REAL250004891228	0	41	-1.0	-47.34	293.78	4.49	-42.85
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891229	0	36	-1.0	-46.45	298.21	2.59	-43.86
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891230	0	37	-1.0	-54.26	304.62	3.93	-50.33
CCCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)OC=N1	REAL250004891231	0	36	-1.0	-53.66	307.80	0.24	-53.42
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004891232	0	36	-1.0	-59.17	303.22	2.87	-56.30
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H](N3C=CN=N3)C2)CCC1	REAL250004891233	0	37	-1.0	-56.70	311.19	1.85	-54.85
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CNC3=CN=C2)CCC1	REAL250004891234	0	34	-1.0	-63.10	293.50	1.74	-61.36
CC12CC(C(=O)[N-]S(=O)(=O)C3(C)CCC3)(C1)CO2	REAL250004891235	0	36	-1.0	-51.36	298.30	1.57	-49.79
CC1(S(=O)(=O)[N-]C(=O)C23CC(CO2)CCC3)CCC1	REAL250004891236	0	39	-1.0	-56.49	304.43	2.27	-54.22
CC1(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)CCC1	REAL250004891237	0	33	-1.0	-55.61	276.24	1.09	-54.52
CC1(S(=O)(=O)[N-]C(=O)CC2CCCC(C#N)C2)CCC1	REAL250004891238	0	41	-1.0	-50.48	332.09	4.67	-45.81
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)CCC1	REAL250004891239	0	35	-1.0	-52.55	286.29	3.58	-48.97
CC1(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)CCC1	REAL250004891240	0	33	-1.0	-51.93	282.73	2.30	-49.63
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=CN=NN32)CCC1	REAL250004891241	0	33	-1.0	-61.36	289.80	2.19	-59.17
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCCC1	REAL250004891242	0	39	-1.0	-55.57	317.74	5.14	-50.43
CC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCCO2)CCC1	REAL250004891243	0	35	-1.0	-57.39	299.69	1.55	-55.84
CC1(S(=O)(=O)[N-]C(=O)C2(N3C=NC=N3)CC2)CCC1	REAL250004891244	0	34	-1.0	-48.57	295.74	4.23	-44.34
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891245	0	37	-1.0	-57.83	317.04	3.67	-54.16
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891246	0	34	-1.0	-55.04	298.28	3.78	-51.26
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891247	0	40	-1.0	-54.42	320.15	4.37	-50.05
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=NNC1=O	REAL250004891248	0	33	-1.0	-47.58	290.67	-0.41	-47.99
CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CC=CN3N=N2)CCC1	REAL250004891249	0	33	-1.0	-65.35	291.66	1.77	-63.58
CC1(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)CCC1	REAL250004891250	0	32	-1.0	-50.36	281.73	2.15	-48.21
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891251	0	34	-1.0	-44.44	289.55	2.55	-41.89
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)CCC1	REAL250004891252	0	35	-1.0	-55.31	302.03	4.65	-50.66
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1C	REAL250004891253	0	37	-1.0	-50.73	311.07	3.52	-47.21
CC1(S(=O)(=O)[N-]C(=O)C2=CSC3=CN=CN32)CCC1	REAL250004891254	0	31	-1.0	-48.11	283.72	3.81	-44.30
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891255	0	34	-1.0	-46.63	301.91	2.65	-43.98
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CC=C3C2)CCC1	REAL250004891256	0	36	-1.0	-56.25	309.03	5.22	-51.03
CC12CC(C(=O)[N-]S(=O)(=O)C3(C)CCC3)(C1)OC2	REAL250004891257	0	36	-1.0	-55.58	298.05	1.62	-53.96
CC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCCO2)CCC1	REAL250004891258	0	39	-1.0	-56.44	315.30	2.99	-53.45
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891259	0	34	-1.0	-49.53	286.25	3.13	-46.40
CCSCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891260	0	31	-1.0	-52.96	276.62	2.48	-50.48
CN1C=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1=O	REAL250004891261	0	33	-1.0	-67.89	287.88	2.39	-65.50
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891262	0	43	-1.0	-52.43	340.01	4.98	-47.45
CC1CCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004891263	0	35	-1.0	-57.25	289.43	2.42	-54.83
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3N=CC=CN23)CCC1	REAL250004891264	0	33	-1.0	-60.13	289.31	4.69	-55.44
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C2	REAL250004891265	0	39	-1.0	-50.97	314.22	2.59	-48.38
CC1(S(=O)(=O)[N-]C(=O)C23COC(C=CC2)C3)CCC1	REAL250004891266	0	37	-1.0	-51.88	299.04	2.00	-49.88
CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CCC3)ON=C2)CCC1	REAL250004891267	0	37	-1.0	-50.19	313.20	3.81	-46.38
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004891268	0	33	-1.0	-58.67	296.98	4.74	-53.93
C[C@@H](C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=C(F)C=C1	REAL250004891269	0	37	-1.0	-50.26	315.42	4.71	-45.55
CC1(S(=O)(=O)[N-]C(=O)C23COC(C2)CCC3)CCC1	REAL250004891270	0	39	-1.0	-52.73	303.52	2.07	-50.66
CC1(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)CCC1	REAL250004891271	0	36	-1.0	-56.30	292.59	1.67	-54.63
CC1(S(=O)(=O)[N-]C(=O)C23CCC(C)(C2)OC3)CCC1	REAL250004891272	0	39	-1.0	-52.42	313.78	2.17	-50.25
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)CCC1	REAL250004891273	0	35	-1.0	-54.60	297.95	3.92	-50.68
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891274	0	35	-1.0	-48.24	297.98	3.29	-44.95
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004891276	0	40	-1.0	-53.86	330.44	5.32	-48.54
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004891277	0	37	-1.0	-49.96	313.07	0.91	-49.05
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)CCC1	REAL250004891278	0	38	-1.0	-52.50	304.20	4.29	-48.21
CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC3C=CC2C3)CCC1	REAL250004891279	0	37	-1.0	-49.54	307.22	3.91	-45.63
COCCOCC=CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891280	0	39	-1.0	-57.84	334.51	1.03	-56.81
CC1=CCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004891281	0	38	-1.0	-52.69	306.95	4.23	-48.46
CC[C@H](CC(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)C	REAL250004891282	0	42	-1.0	-51.90	320.29	4.11	-47.79
CC1=C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)SC=C1	REAL250004891283	0	34	-1.0	-52.18	301.63	3.81	-48.37
CC1(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)CCC1	REAL250004891284	0	35	-1.0	-53.19	285.81	3.82	-49.37
CCC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)N1C=NC=N1	REAL250004891285	0	36	-1.0	-46.25	297.43	4.17	-42.08
CC1=NN(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C(C)=C1C	REAL250004891286	0	40	-1.0	-57.90	333.83	3.16	-54.74
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCOC1	REAL250004891287	0	37	-1.0	-53.83	302.29	2.40	-51.43
CC1(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)CCC1	REAL250004891288	0	36	-1.0	-55.94	302.38	2.00	-53.94
CCC=CC=CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891289	0	35	-1.0	-54.21	301.94	3.97	-50.24
CC1(S(=O)(=O)[N-]C(=O)C2=CN3N=CC=C3C=C2)CCC1	REAL250004891290	0	34	-1.0	-54.79	296.86	3.34	-51.45
CC1(S(=O)(=O)[N-]C(=O)C2CCCC3=NN=CN32)CCC1	REAL250004891291	0	37	-1.0	-50.83	301.34	4.33	-46.50
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891292	0	38	-1.0	-53.65	317.43	2.57	-51.08
CC1(S(=O)(=O)[N-]C(=O)CC2CC=CC2)CCC1	REAL250004891293	0	35	-1.0	-52.52	288.26	3.65	-48.87
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=C2CCC3)CCC1	REAL250004891294	0	37	-1.0	-54.82	307.56	3.58	-51.24
COC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC=CN=C1	REAL250004891295	0	37	-1.0	-57.71	319.10	2.40	-55.31
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC(=O)N2)CCC1	REAL250004891296	0	37	-1.0	-52.21	318.14	1.73	-50.48
CC1(S(=O)(=O)[N-]C(=O)C2CCOC(=O)CC2)CCC1	REAL250004891297	0	37	-1.0	-54.35	302.51	2.87	-51.48
CC1(S(=O)(=O)[N-]C(=O)CCCCCF)CCC1	REAL250004891298	0	36	-1.0	-52.40	303.17	3.62	-48.78
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1C	REAL250004891299	0	36	-1.0	-57.01	306.56	1.07	-55.94
CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)CCC1	REAL250004891300	0	31	-1.0	-51.40	271.32	0.66	-50.74
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CN(C)C1=O	REAL250004891301	0	37	-1.0	-50.22	315.18	3.00	-47.22
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891302	0	32	-1.0	-53.38	283.09	0.55	-52.83
CC1(S(=O)(=O)[N-]C(=O)CC2CC(C(F)F)C2)CCC1	REAL250004891303	0	37	-1.0	-54.38	311.88	4.07	-50.31
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891304	0	33	-1.0	-52.62	286.62	0.44	-52.18
CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)CCC1	REAL250004891305	0	32	-1.0	-56.83	277.83	3.23	-53.60
CC1(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)CCC1	REAL250004891306	0	29	-1.0	-55.30	267.62	0.92	-54.38
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC2CC2)CCC1	REAL250004891307	0	38	-1.0	-53.10	316.89	3.92	-49.18
CC1(S(=O)(=O)[N-]C(=O)C2CCOCC2(C)C)CCC1	REAL250004891308	0	41	-1.0	-50.58	312.91	2.23	-48.35
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=NN=CN32)CCC1	REAL250004891309	0	33	-1.0	-50.84	284.78	4.75	-46.09
CC1(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)CO2)CCC1	REAL250004891310	0	35	-1.0	-54.92	298.41	2.59	-52.33
CC1=NN(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)N=N1	REAL250004891311	0	32	-1.0	-54.23	284.41	0.19	-54.04
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C=COC3=C2)CCC1	REAL250004891312	0	34	-1.0	-58.67	296.90	3.90	-54.77
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004891313	0	37	-1.0	-69.76	311.80	1.93	-67.83
CCN1N=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1C	REAL250004891314	0	37	-1.0	-63.90	315.54	2.59	-61.31
CC1(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)CCC1	REAL250004891315	0	38	-1.0	-52.92	303.96	4.44	-48.48
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891316	0	38	-1.0	-58.45	312.27	5.00	-53.45
CC1(S(=O)(=O)[N-]C(=O)C2=CCCOC2)CCC1	REAL250004891317	0	33	-1.0	-54.02	276.81	1.34	-52.68
CC1(S(=O)(=O)[N-]C(=O)C2=CN3N=NC=C3C=C2)CCC1	REAL250004891318	0	33	-1.0	-53.20	291.56	2.05	-51.15
CC1(S(=O)(=O)[N-]C(=O)CCNC2=CN=CN=C2)CCC1	REAL250004891319	0	37	-1.0	-50.18	317.01	1.12	-49.06
CC1(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)C2)CCC1	REAL250004891320	0	41	-1.0	-52.84	328.87	5.07	-47.77
CC1(S(=O)(=O)[N-]C(=O)C2CCC3=CC=NN3C2)CCC1	REAL250004891321	0	38	-1.0	-50.87	313.58	2.70	-48.17
CN1C=C(OCC(=O)[N-]S(=O)(=O)C2(C)CCC2)C=N1	REAL250004891322	0	35	-1.0	-56.01	305.81	1.70	-54.31
C=CC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004891323	0	35	-1.0	-54.62	287.14	3.76	-50.86
CC1(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)CCC1	REAL250004891324	0	36	-1.0	-52.18	292.23	1.57	-50.61
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891325	0	43	-1.0	-54.92	332.45	4.83	-50.09
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3(C)CCC3)C[C@H]12	REAL250004891326	0	35	-1.0	-55.43	290.88	3.76	-51.67
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=C2)CCC1	REAL250004891327	0	34	-1.0	-52.85	297.07	2.91	-49.94
CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)CC23CCC3)CCC1	REAL250004891328	0	40	-1.0	-49.85	322.25	3.73	-46.12
CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CN=C3C2)CCC1	REAL250004891329	0	37	-1.0	-53.10	309.25	3.41	-49.69
CC1(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)CCC1	REAL250004891330	0	29	-1.0	-52.64	260.69	1.48	-51.16
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CCOC1	REAL250004891331	0	38	-1.0	-50.54	303.56	1.68	-48.86
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)CCC1	REAL250004891332	0	35	-1.0	-53.55	285.16	3.68	-49.87
CC1(S(=O)(=O)[N-]C(=O)C2COC3COCC32)CCC1	REAL250004891333	0	37	-1.0	-48.95	299.96	-0.19	-49.14
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004891334	0	33	-1.0	-59.83	287.06	2.32	-57.51
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891335	0	38	-1.0	-57.74	302.55	2.55	-55.19
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=NN1C	REAL250004891336	0	34	-1.0	-63.79	292.91	1.69	-62.10
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C2	REAL250004891337	0	39	-1.0	-52.67	321.19	4.83	-47.84
CC1(S(=O)(=O)[N-]C(=O)C2CCC3C2C3(F)F)CCC1	REAL250004891338	0	35	-1.0	-51.58	297.29	3.86	-47.72
CC1(S(=O)(=O)[N-]C(=O)CC23CCC(CC2)C3)CCC1	REAL250004891339	0	41	-1.0	-53.35	315.43	4.66	-48.69
CCCOCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891340	0	40	-1.0	-53.00	330.61	2.76	-50.24
CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=NN=C3C=N2)CCC1	REAL250004891341	0	32	-1.0	-50.75	286.49	2.91	-47.84
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891342	0	45	-1.0	-51.36	337.32	4.61	-46.75
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3(C)CCC3)C[C@@H]12	REAL250004891343	0	36	-1.0	-59.49	304.63	2.13	-57.36
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)OC2)CCC1	REAL250004891344	0	41	-1.0	-51.18	320.02	2.46	-48.72
CC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1C(F)(F)F	REAL250004891345	0	34	-1.0	-48.67	294.88	3.47	-45.20
CC1(S(=O)(=O)[N-]C(=O)C2CCCCC23CCC3)CCC1	REAL250004891346	0	44	-1.0	-52.66	326.10	5.21	-47.45
CC1(S(=O)(=O)[N-]C(=O)C23CCCC2C3(F)F)CCC1	REAL250004891347	0	35	-1.0	-53.75	298.89	3.84	-49.91
CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CO2)CCC1	REAL250004891348	0	35	-1.0	-58.83	299.82	3.56	-55.27
CC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)CCC1	REAL250004891349	0	38	-1.0	-56.38	303.25	2.80	-53.58
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004891350	0	37	-1.0	-58.74	317.74	1.12	-57.62
CC1(S(=O)(=O)[N-]C(=O)C2C3C4CC2C(=O)C43)CCC1	REAL250004891351	0	35	-1.0	-48.61	292.53	3.16	-45.45
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN3N=NC=C23)CCC1	REAL250004891352	0	33	-1.0	-53.57	287.80	2.20	-51.37
CC1(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)CCC1	REAL250004891353	0	38	-1.0	-52.63	312.29	4.61	-48.02
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004891354	0	37	-1.0	-53.93	314.29	2.24	-51.69
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891355	0	42	-1.0	-52.59	327.65	4.36	-48.23
CC1(S(=O)(=O)[N-]C(=O)C23CCC(F)(CC2)C3)CCC1	REAL250004891356	0	38	-1.0	-52.69	307.24	4.00	-48.69
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891357	0	41	-1.0	-54.85	328.44	4.94	-49.91
CC1(S(=O)(=O)[N-]C(=O)C2CCCC23CCC3)CCC1	REAL250004891358	0	41	-1.0	-55.37	319.13	4.69	-50.68
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)CCC1	REAL250004891359	0	28	-1.0	-51.62	254.04	2.13	-49.49
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)C3(C)CCC3)CN12	REAL250004891360	0	37	-1.0	-57.47	310.88	3.58	-53.89
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)CCC1	REAL250004891361	0	28	-1.0	-51.65	254.27	2.13	-49.52
CC12CC(CC(=O)[N-]S(=O)(=O)C3(C)CCC3)(C1)CO2	REAL250004891362	0	39	-1.0	-53.90	314.96	2.29	-51.61
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3C=CC=CN23)CCC1	REAL250004891363	0	34	-1.0	-60.88	293.29	4.11	-56.77
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCCCC[C@H]23)CCC1	REAL250004891364	0	44	-1.0	-55.26	329.69	5.08	-50.18
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3(C)CCC3)C[C@@H]12	REAL250004891365	0	35	-1.0	-56.00	292.02	3.80	-52.20
CC1(S(=O)(=O)[N-]C(=O)CCC23CCC(CC2)C3)CCC1	REAL250004891366	0	44	-1.0	-51.90	340.55	5.47	-46.43
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1C#N	REAL250004891367	0	34	-1.0	-48.30	304.89	2.63	-45.67
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)CCC1	REAL250004891368	0	31	-1.0	-58.37	270.46	2.37	-56.00
CC1(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)CCC1	REAL250004891369	0	34	-1.0	-51.00	282.81	3.20	-47.80
CC1(S(=O)(=O)[N-]C(=O)C(F)C2CCOC2)CCC1	REAL250004891370	0	35	-1.0	-48.47	289.99	1.24	-47.23
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004891371	0	41	-1.0	-57.90	326.44	3.66	-54.24
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)CO2)CCC1	REAL250004891372	0	39	-1.0	-57.29	315.42	3.40	-53.89
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(F)C3)C2)CCC1	REAL250004891373	0	38	-1.0	-54.78	314.26	4.40	-50.38
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CN=NN3C=C2)CCC1	REAL250004891374	0	33	-1.0	-49.93	291.14	2.12	-47.81
CC1(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)CCC1	REAL250004891375	0	33	-1.0	-51.12	276.54	0.95	-50.17
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CCF)C=C2)CCC1	REAL250004891376	0	37	-1.0	-55.76	319.19	5.13	-50.63
CC1(S(=O)(=O)[N-]C(=O)C2CC3=CSC=C3C2)CCC1	REAL250004891377	0	35	-1.0	-51.30	304.74	4.14	-47.16
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004891378	0	33	-1.0	-55.79	290.37	-0.16	-55.95
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891379	0	34	-1.0	-51.78	296.26	3.48	-48.30
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891380	0	38	-1.0	-48.94	309.57	0.12	-48.82
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891381	0	40	-1.0	-53.40	318.46	4.20	-49.20
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891382	0	35	-1.0	-54.77	284.46	1.10	-53.67
CC1(S(=O)(=O)[N-]C(=O)CC2COC(C)(C)C2)CCC1	REAL250004891383	0	41	-1.0	-52.45	328.29	2.66	-49.79
CC1(S(=O)(=O)[N-]C(=O)C2CCCCC(=O)C2)CCC1	REAL250004891384	0	39	-1.0	-51.41	308.56	3.27	-48.14
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891385	0	36	-1.0	-50.17	309.74	1.51	-48.66
CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)O2)CCC1	REAL250004891386	0	39	-1.0	-58.61	316.28	3.62	-54.99
CC1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004891387	0	43	-1.0	-52.63	325.22	4.77	-47.86
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCC3=C2)CCC1	REAL250004891388	0	35	-1.0	-59.57	297.57	4.92	-54.65
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)CCC1	REAL250004891389	0	31	-1.0	-58.17	265.91	2.77	-55.40
CC1(S(=O)(=O)[N-]C(=O)C2=NC3=NC=CN3C=C2)CCC1	REAL250004891390	0	33	-1.0	-61.41	292.12	4.55	-56.86
CC1=NNC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1Cl	REAL250004891391	0	31	-1.0	-48.99	287.86	0.93	-48.06
CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)CCC1	REAL250004891392	0	31	-1.0	-49.14	280.90	1.68	-47.46
CC12CC(C(=O)[N-]S(=O)(=O)C3(C)CCC3)(C1)CCO2	REAL250004891393	0	39	-1.0	-52.82	310.59	2.28	-50.54
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891394	0	37	-1.0	-53.05	308.10	3.22	-49.83
CC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)CCC1	REAL250004891395	0	36	-1.0	-53.59	298.42	2.85	-50.74
CC1(S(=O)(=O)[N-]C(=O)C2CC(C3CCC3)C2)CCC1	REAL250004891396	0	41	-1.0	-53.70	328.63	5.17	-48.53
CC1(S(=O)(=O)[N-]C(=O)C2CCCC3(CCC3)C2)CCC1	REAL250004891397	0	44	-1.0	-54.34	338.11	5.34	-49.00
CC1(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)CCC1	REAL250004891398	0	38	-1.0	-54.00	302.32	3.99	-50.01
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2COC3)CCC1	REAL250004891399	0	36	-1.0	-57.58	303.22	2.83	-54.75
CC1CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCS1	REAL250004891400	0	38	-1.0	-50.26	314.42	4.13	-46.13
CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)CCC1	REAL250004891401	0	38	-1.0	-55.93	304.82	4.42	-51.51
CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC=NC=C3)CC2)CCC1	REAL250004891402	0	37	-1.0	-52.91	307.41	4.16	-48.75
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891403	0	36	-1.0	-51.26	297.59	3.25	-48.01
COC1CC(CCC(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891404	0	41	-1.0	-53.72	335.42	2.93	-50.79
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=NO1	REAL250004891405	0	36	-1.0	-57.23	307.21	2.90	-54.33
CC1(S(=O)(=O)[N-]C(=O)C2(F)CC3(CCC3)C2)CCC1	REAL250004891406	0	38	-1.0	-51.75	314.16	4.34	-47.41
CC1(S(=O)(=O)[N-]C(=O)C2=NNC=C2C2CCC2)CCC1	REAL250004891407	0	38	-1.0	-52.22	315.42	2.49	-49.73
CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CCC3)C=NN2)CCC1	REAL250004891407	1	38	-1.0	-52.22	315.42	2.49	-49.73
CC1(S(=O)(=O)[N-]C(=O)[C@]23COC[C@H]2C3(F)F)CCC1	REAL250004891408	0	33	-1.0	-51.78	289.99	1.26	-50.52
CC1(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)CCC1	REAL250004891409	0	30	-1.0	-56.78	267.10	3.01	-53.77
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891410	0	38	-1.0	-48.38	309.15	-0.09	-48.47
CCC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=CS1	REAL250004891411	0	34	-1.0	-54.74	299.30	3.91	-50.83
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891412	0	40	0.0	-58.35	317.25	3.59	-54.76
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=NN1C	REAL250004891413	0	40	-1.0	-62.89	335.74	3.19	-59.70
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004891414	0	40	-1.0	-51.92	333.53	3.82	-48.10
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891415	0	37	-1.0	-57.07	317.80	3.71	-53.36
CC1(S(=O)(=O)[N-]C(=O)C(F)C2CCOCC2)CCC1	REAL250004891416	0	38	-1.0	-51.42	312.03	1.97	-49.45
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891417	0	36	-1.0	-52.22	295.92	2.93	-49.29
CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC3CC3C2)CCC1	REAL250004891418	0	36	-1.0	-48.18	305.20	3.84	-44.34
CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)NC2(C)C)CCC1	REAL250004891419	0	38	-1.0	-49.06	310.26	-0.04	-49.10
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)CCC1	REAL250004891420	0	36	-1.0	-53.17	299.70	0.08	-53.09
CC1CC(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C(C)O1	REAL250004891421	0	41	-1.0	-49.86	328.72	2.74	-47.12
CC1(S(=O)(=O)[N-]C(=O)C2=COC(Cl)=C2)CCC1	REAL250004891422	0	28	-1.0	-51.32	269.52	2.07	-49.25
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)SC(F)=C1	REAL250004891423	0	31	-1.0	-48.85	284.20	3.24	-45.61
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)[C@@H]1C(F)F	REAL250004891424	0	37	-1.0	-55.27	301.21	3.66	-51.61
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=CC=N2)CCC1	REAL250004891425	0	37	-1.0	-59.55	315.02	3.75	-55.80
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(C)=N1	REAL250004891426	0	36	-1.0	-47.29	308.20	-1.16	-48.45
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891427	0	39	-1.0	-50.78	324.87	3.63	-47.15
CC1(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)CCC1	REAL250004891428	0	36	-1.0	-55.43	289.69	4.10	-51.33
CC1(S(=O)(=O)[N-]C(=O)C2CC(N3C=CN=C3)C2)CCC1	REAL250004891429	0	38	-1.0	-55.96	317.64	4.45	-51.51
CC1(S(=O)(=O)[N-]C(=O)C2CCCN3C=NN=C23)CCC1	REAL250004891430	0	37	-1.0	-62.55	306.46	4.27	-58.28
CC1(S(=O)(=O)[N-]C(=O)C=CC2CCC2)CCC1	REAL250004891431	0	35	-1.0	-54.37	294.09	3.86	-50.51
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CN1C	REAL250004891432	0	35	-1.0	-64.50	298.88	3.58	-60.92
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(F)=C1	REAL250004891433	0	37	-1.0	-60.54	317.16	5.05	-55.49
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004891434	0	40	0.0	-67.57	334.57	3.81	-63.76
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891435	0	43	0.0	-52.74	330.85	4.14	-48.60
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004891435	1	43	0.0	-52.74	330.85	4.14	-48.60
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)CCC1	REAL250004891436	0	38	-1.0	-54.99	320.19	5.50	-49.49
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004891437	0	30	-1.0	-53.54	268.84	-1.10	-54.64
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H](N3C=NN=C3)C2)CCC1	REAL250004891438	0	37	-1.0	-51.41	312.21	5.16	-46.25
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004891439	0	28	-1.0	-47.88	278.75	0.98	-46.90
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004891440	0	28	-1.0	-45.51	269.20	1.46	-44.05
CC(C)CC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891441	0	33	-1.0	-44.05	296.92	2.05	-42.00
CCCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891442	0	36	-1.0	-44.26	323.19	3.01	-41.25
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004891443	0	28	-1.0	-48.73	279.07	0.97	-47.76
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004891444	0	31	-1.0	-45.62	285.43	1.97	-43.65
N#CC1=CC=CC(NS(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004891445	0	34	-1.0	-45.59	301.76	2.56	-43.03
CC(C)(C)CC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891446	0	36	-1.0	-42.90	311.89	2.57	-40.33
CCOCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891447	0	31	-1.0	-46.89	293.28	1.02	-45.87
CC(C)=CC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891448	0	31	-1.0	-45.96	288.39	1.99	-43.97
CC(C)CCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891449	0	36	-1.0	-44.39	319.26	2.74	-41.65
CSC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891450	0	31	-1.0	-46.39	300.31	1.69	-44.70
COCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891451	0	34	-1.0	-46.09	313.87	0.52	-45.57
CCOC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891452	0	34	-1.0	-47.58	313.50	1.72	-45.86
CC1CC1C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891453	0	31	-1.0	-46.05	290.59	2.14	-43.91
CCC(CC)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891454	0	36	-1.0	-44.37	313.50	3.21	-41.16
CSCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891455	0	28	-1.0	-45.39	281.76	1.11	-44.28
CCC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891456	0	33	-1.0	-44.90	297.37	1.98	-42.92
CSCCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891457	0	31	-1.0	-42.24	303.43	1.92	-40.32
CC(C)(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891458	0	33	-1.0	-45.18	299.10	1.89	-43.29
CC(C)C(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891459	0	30	-1.0	-44.46	279.24	1.34	-43.12
CCCCC(=O)[N-]S(=O)(=O)NC1=CC=CC(C#N)=C1	REAL250004891460	0	33	-1.0	-44.35	301.70	2.22	-42.13
CC1(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C32)COC1	REAL250004892461	0	33	-1.0	-52.77	295.88	-0.06	-52.83
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892462	0	32	-1.0	-53.55	297.02	-1.48	-55.03
C#CCCCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892463	0	33	-1.0	-56.95	307.42	2.89	-54.06
CC1(CC(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C23)CC1	REAL250004892464	0	35	-1.0	-55.68	309.64	2.85	-52.83
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892465	0	37	-1.0	-55.38	315.10	2.86	-52.52
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892466	0	32	-1.0	-57.73	290.54	2.28	-55.45
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892467	0	34	-1.0	-55.93	305.90	2.13	-53.80
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892468	0	32	-1.0	-57.80	290.53	2.28	-55.52
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1(F)CCC1	REAL250004892469	0	32	-1.0	-56.16	291.82	2.14	-54.02
CCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892470	0	28	-1.0	-55.11	258.64	0.82	-54.29
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892471	0	35	-1.0	-57.04	308.68	3.04	-54.00
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892472	0	35	-1.0	-58.02	311.95	3.04	-54.98
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892473	0	35	-1.0	-57.90	309.65	2.91	-54.99
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004892474	0	35	-1.0	-55.96	307.83	2.42	-53.54
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892475	0	35	-1.0	-57.25	306.46	3.05	-54.20
N#CCCCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892476	0	32	-1.0	-58.55	300.99	2.11	-56.44
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892477	0	35	-1.0	-56.34	310.96	3.04	-53.30
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1CC12CC2	REAL250004892478	0	33	-1.0	-58.22	301.60	3.08	-55.14
CC1(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C23)CC1F	REAL250004892479	0	32	-1.0	-61.44	293.55	2.39	-59.05
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1(F)CC1	REAL250004892480	0	29	-1.0	-56.03	275.82	1.66	-54.37
COC1(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C32)CC1	REAL250004892481	0	33	-1.0	-57.45	301.34	0.50	-56.95
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1(CF)CC1	REAL250004892482	0	32	-1.0	-52.84	293.58	2.36	-50.48
CCCC=CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892483	0	35	-1.0	-58.00	314.82	2.97	-55.03
CC(CF)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892484	0	31	-1.0	-50.69	285.17	1.61	-49.08
COCC=CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892485	0	33	-1.0	-58.95	305.58	0.47	-58.48
O=C(COC1CC1)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892486	0	33	-1.0	-58.78	303.58	1.95	-56.83
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1CCC1F	REAL250004892487	0	32	-1.0	-61.26	291.14	2.15	-59.11
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)[C@@H]1C[C@H]1CF	REAL250004892488	0	32	-1.0	-60.07	297.18	2.42	-57.65
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892489	0	34	-1.0	-50.89	304.07	2.10	-48.79
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892490	0	30	-1.0	-51.75	290.15	2.03	-49.72
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892491	0	30	-1.0	-63.73	286.13	1.91	-61.82
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892492	0	35	-1.0	-55.34	314.30	2.81	-52.53
CC(C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12)=C1CC1	REAL250004892493	0	33	-1.0	-59.48	303.54	3.15	-56.33
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1CC(F)C1	REAL250004892494	0	32	-1.0	-54.16	291.98	2.20	-51.96
CCC(F)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892495	0	31	-1.0	-54.01	286.61	1.63	-52.38
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892496	0	32	-1.0	-56.65	296.32	-2.35	-59.00
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1CC1F	REAL250004892497	0	29	-1.0	-52.64	275.95	1.70	-50.94
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892498	0	33	-1.0	-58.48	304.20	3.02	-55.46
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892499	0	32	-1.0	-57.73	290.54	2.28	-55.45
CCSCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892500	0	32	-1.0	-56.72	303.17	2.15	-54.57
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004892501	0	32	-1.0	-57.91	291.58	0.91	-57.00
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C32)[C@H]1C	REAL250004892502	0	35	-1.0	-56.70	299.36	2.78	-53.92
C#CCOCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892503	0	31	-1.0	-59.77	299.00	1.71	-58.06
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004892504	0	31	-1.0	-58.74	292.03	2.77	-55.97
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)[C@H]1CC(=O)N1	REAL250004892505	0	30	-1.0	-53.65	283.02	-2.59	-56.24
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCOCC2)=NO1	REAL250004892506	0	33	-1.0	-54.64	293.04	-2.34	-56.98
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC3CCC2C3)=NO1	REAL250004892507	0	36	-1.0	-56.26	305.84	0.36	-55.90
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)=NO1	REAL250004892508	0	29	-1.0	-52.65	283.85	-0.01	-52.66
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=NO1	REAL250004892509	0	28	-1.0	-55.52	272.42	-1.84	-57.36
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=CO2)=NO1	REAL250004892510	0	26	-1.0	-57.66	259.87	-2.17	-59.83
CC1=NC(CS(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)=NO1	REAL250004892511	0	30	-1.0	-57.37	292.40	-0.80	-58.17
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)=NO1	REAL250004892512	0	29	-1.0	-62.66	282.01	-0.02	-62.68
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=NO1	REAL250004892513	0	29	-1.0	-58.60	277.45	-0.07	-58.67
CC1=NC(CS(=O)(=O)[N-]C(=O)CC(C)C)=NO1	REAL250004892514	0	31	-1.0	-53.01	278.04	-1.14	-54.15
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCCCC2)=NO1	REAL250004892515	0	35	-1.0	-54.78	301.99	0.07	-54.71
CCCCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892516	0	34	-1.0	-53.23	304.31	-0.15	-53.38
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CSC=C2)=NO1	REAL250004892517	0	26	-1.0	-57.59	268.62	-1.20	-58.79
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)=NO1	REAL250004892518	0	29	-1.0	-57.03	278.20	-1.42	-58.45
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2C=CCC2)=NO1	REAL250004892519	0	33	-1.0	-55.34	295.18	0.03	-55.31
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=COC=C2)=NO1	REAL250004892520	0	26	-1.0	-58.45	260.19	-2.17	-60.62
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCC2)=NO1	REAL250004892521	0	29	-1.0	-54.76	266.54	-1.19	-55.95
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCCC2)=NO1	REAL250004892522	0	32	-1.0	-54.63	283.59	-0.59	-55.22
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)=NO1	REAL250004892523	0	32	-1.0	-57.43	293.47	0.54	-56.89
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)=NO1	REAL250004892524	0	29	-1.0	-56.64	283.87	-0.01	-56.65
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=CS2)=NO1	REAL250004892525	0	26	-1.0	-56.76	268.64	-1.15	-57.91
CC1=NC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C)=NO1	REAL250004892526	0	34	-1.0	-51.89	293.01	-0.68	-52.57
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=C2)=NO1	REAL250004892527	0	32	-1.0	-57.55	297.38	-1.93	-59.48
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2)=NO1	REAL250004892528	0	31	-1.0	-61.67	294.89	-1.36	-63.03
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2)=NO1	REAL250004892529	0	32	-1.0	-59.16	298.86	0.59	-58.57
CCOCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892530	0	29	-1.0	-55.89	274.39	-2.25	-58.14
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892531	0	29	-1.0	-55.46	269.20	-1.22	-56.68
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC(C)C)=NO1	REAL250004892532	0	34	-1.0	-53.40	300.38	-0.41	-53.81
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)=NO1	REAL250004892533	0	29	-1.0	-57.05	281.86	-2.38	-59.43
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC=CCC2)=NO1	REAL250004892534	0	33	-1.0	-54.16	293.82	-0.04	-54.20
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)=C(C)O1	REAL250004892535	0	32	-1.0	-57.23	300.10	-0.59	-57.82
CC1=NC(CS(=O)(=O)[N-]C(=O)CSCC#N)=NO1	REAL250004892536	0	27	-1.0	-56.56	283.70	-1.41	-57.97
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=CN2C)=NO1	REAL250004892537	0	30	-1.0	-59.11	281.53	-0.22	-59.33
COC(=O)NCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892538	0	30	-1.0	-49.78	289.31	-5.38	-55.16
CSC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892539	0	29	-1.0	-55.62	281.33	-1.47	-57.09
CCSCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892540	0	32	-1.0	-51.23	306.02	-0.35	-51.58
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)O1	REAL250004892541	0	32	-1.0	-58.00	303.27	-0.56	-58.56
CCC1=NNC(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)=C1	REAL250004892542	0	32	-1.0	-52.15	301.97	-2.45	-54.60
CC1=NC(CS(=O)(=O)[N-]C(=O)C2COCCO2)=NO1	REAL250004892543	0	31	-1.0	-55.13	284.94	-3.19	-58.32
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC(C)(F)F)=NO1	REAL250004892544	0	31	-1.0	-51.50	293.93	-0.79	-52.29
COCCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892545	0	32	-1.0	-54.97	294.99	-2.64	-57.61
CCOC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892546	0	32	-1.0	-56.68	294.61	-1.55	-58.23
CCOCCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892547	0	35	-1.0	-54.98	316.84	-1.67	-56.65
CC1=NC(CS(=O)(=O)[N-]C(=O)CCOC(C)C)=NO1	REAL250004892548	0	35	-1.0	-51.66	315.62	-1.69	-53.35
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892549	0	30	-1.0	-63.18	282.81	-1.62	-64.80
CC1=NC(CS(=O)(=O)[N-]C(=O)COCC2CC2)=NO1	REAL250004892550	0	33	-1.0	-56.34	306.07	-0.67	-57.01
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)=NO1	REAL250004892551	0	32	-1.0	-58.62	298.85	0.60	-58.02
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2CCCC2)=NO1	REAL250004892552	0	35	-1.0	-54.11	303.01	0.12	-53.99
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC2C)=NO1	REAL250004892553	0	29	-1.0	-55.50	271.71	-1.01	-56.51
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892554	0	34	-1.0	-53.59	294.62	0.06	-53.53
CCCCCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892555	0	37	-1.0	-53.10	325.81	0.64	-52.46
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892556	0	32	-1.0	-60.72	300.63	-4.16	-64.88
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2CCCO2)=NO1	REAL250004892557	0	33	-1.0	-59.29	295.92	-1.46	-60.75
CCOC1CC1C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892558	0	33	-1.0	-53.21	305.90	-1.79	-55.00
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)=NO1	REAL250004892559	0	30	-1.0	-49.66	283.85	-1.48	-51.14
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892560	0	32	-1.0	-51.97	299.06	-3.95	-55.92
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)O1	REAL250004892561	0	29	-1.0	-58.13	281.78	-1.35	-59.48
C=CCSCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892562	0	30	-1.0	-54.49	297.15	-0.59	-55.08
CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)OC=C1	REAL250004892563	0	29	-1.0	-58.12	277.76	-1.53	-59.65
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)N1C	REAL250004892564	0	33	-1.0	-59.50	301.68	0.28	-59.22
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC2=CC=CO2)=NO1	REAL250004892565	0	32	-1.0	-53.52	301.98	-0.57	-54.09
CC1=NC(CS(=O)(=O)[N-]C(=O)CCN2C=CC=N2)=NO1	REAL250004892566	0	32	-1.0	-52.83	302.22	-1.51	-54.34
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892567	0	32	-1.0	-61.83	296.80	-2.45	-64.28
CC1=NC(CS(=O)(=O)[N-]C(=O)CSC(C)C)=NO1	REAL250004892568	0	32	-1.0	-54.89	302.61	-0.52	-55.41
CSCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892569	0	26	-1.0	-54.44	262.88	-2.04	-56.48
CCC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892570	0	31	-1.0	-54.00	278.49	-1.17	-55.17
CSCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892571	0	29	-1.0	-50.98	284.55	-1.23	-52.21
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)(C)C)=NO1	REAL250004892572	0	31	-1.0	-54.40	280.25	-1.27	-55.67
CCCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892573	0	31	-1.0	-53.28	282.81	-0.93	-54.21
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2CC2)=NO1	REAL250004892574	0	29	-1.0	-53.82	270.75	-0.94	-54.76
CCCSCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892575	0	32	-1.0	-54.27	305.84	-0.35	-54.62
CC(=CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1)C1CC1	REAL250004892576	0	33	-1.0	-55.52	296.79	0.22	-55.30
CC1=NC(CS(=O)(=O)[N-]C(=O)C=C2CCCC2)=NO1	REAL250004892577	0	33	-1.0	-57.09	295.25	0.10	-56.99
COC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892578	0	29	-1.0	-56.37	272.52	-2.46	-58.83
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)=C1	REAL250004892579	0	32	-1.0	-54.01	298.32	-1.34	-55.35
CCOC(CC)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892580	0	35	-1.0	-55.78	315.95	-0.73	-56.51
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892581	0	35	-1.0	-54.99	312.33	0.33	-54.66
CC1=NC(CS(=O)(=O)[N-]C(=O)CS(C)(=O)=O)=NO1	REAL250004892582	0	28	-1.0	-68.96	281.34	-5.37	-74.33
COC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892583	0	29	-1.0	-56.37	272.52	-2.46	-58.83
CC1=NC(CS(=O)(=O)[N-]C(=O)CC(C)C2CC2)=NO1	REAL250004892584	0	35	-1.0	-53.02	307.71	0.31	-52.71
CC1=NC(CS(=O)(=O)[N-]C(=O)COC(C)C)=NO1	REAL250004892585	0	32	-1.0	-56.22	294.66	-1.52	-57.74
C=CCCOCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892586	0	33	-1.0	-55.51	308.70	-0.89	-56.40
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CNC(=O)C2)=NO1	REAL250004892587	0	30	-1.0	-51.61	280.36	-4.89	-56.50
CCCOCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892588	0	32	-1.0	-55.85	295.89	-1.45	-57.30
COCCCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892589	0	35	-1.0	-52.82	316.48	-1.86	-54.68
CCC(OC)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892590	0	32	-1.0	-55.17	293.90	-1.67	-56.84
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=NN2C)=NO1	REAL250004892591	0	29	-1.0	-53.17	276.38	-1.91	-55.08
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)=NO1	REAL250004892592	0	32	-1.0	-56.64	302.64	-1.70	-58.34
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892593	0	34	-1.0	-55.28	294.47	-0.78	-56.06
COC(C)CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892594	0	32	-1.0	-55.19	292.63	-1.93	-57.12
CCCC(C)CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892595	0	37	-1.0	-52.97	317.77	0.28	-52.69
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCCOC2)=NO1	REAL250004892596	0	33	-1.0	-52.43	293.01	-2.32	-54.75
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CSC=N2)=NO1	REAL250004892597	0	25	-1.0	-60.18	263.16	-3.25	-63.43
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892598	0	32	-1.0	-56.68	290.21	-0.36	-57.04
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)=NO1	REAL250004892599	0	28	-1.0	-58.59	272.69	-4.87	-63.46
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CCCC2)=NO1	REAL250004892600	0	35	-1.0	-56.08	302.20	-0.08	-56.16
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=COC=N2)=NO1	REAL250004892601	0	25	-1.0	-58.58	254.70	-5.65	-64.23
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2=CCCCC2)=NO1	REAL250004892602	0	36	-1.0	-54.51	315.71	0.73	-53.78
COCC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892603	0	32	-1.0	-51.61	293.20	-2.71	-54.32
C=CCOCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892604	0	30	-1.0	-56.16	287.29	-1.68	-57.84
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C)=NO1	REAL250004892605	0	32	-1.0	-58.28	299.99	-1.81	-60.09
CCN1C=C(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)C=N1	REAL250004892606	0	32	-1.0	-57.09	303.37	-1.50	-58.59
CCCCOCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892607	0	35	-1.0	-55.64	317.39	-0.67	-56.31
CSCC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892608	0	32	-1.0	-51.66	302.96	-0.68	-52.34
C=CCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892609	0	29	-1.0	-52.83	274.13	-1.15	-53.98
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC2CC2)=NO1	REAL250004892610	0	32	-1.0	-53.26	292.93	-0.14	-53.40
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)C(C)C)=NO1	REAL250004892611	0	34	-1.0	-53.52	294.39	-0.65	-54.17
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)=NO1	REAL250004892612	0	37	-1.0	-52.64	306.27	-0.33	-52.97
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892613	0	32	-1.0	-57.72	286.26	-2.06	-59.78
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892614	0	34	-1.0	-54.22	299.98	-0.42	-54.64
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)C)=NO1	REAL250004892615	0	37	-1.0	-53.62	316.54	-0.02	-53.64
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC=CC2)=NO1	REAL250004892616	0	30	-1.0	-54.17	275.36	-0.70	-54.87
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2CCOC2)=NO1	REAL250004892617	0	33	-1.0	-53.57	294.03	-2.43	-56.00
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)=NO1	REAL250004892618	0	32	-1.0	-56.89	300.67	-0.28	-57.17
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2CCC2)=NO1	REAL250004892619	0	32	-1.0	-54.00	287.72	-0.41	-54.41
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892620	0	37	-1.0	-52.07	307.23	-0.19	-52.26
CCC=CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892621	0	29	-1.0	-55.48	274.49	-1.10	-56.58
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)=NO1	REAL250004892622	0	31	-1.0	-54.70	288.65	-1.22	-55.92
CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)CC1	REAL250004892623	0	32	-1.0	-56.55	292.88	-0.49	-57.04
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)O1	REAL250004892624	0	32	-1.0	-58.74	299.68	-0.70	-59.44
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC2CCC2)=NO1	REAL250004892625	0	35	-1.0	-53.57	309.54	0.37	-53.20
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=COCC2)=NO1	REAL250004892626	0	28	-1.0	-55.93	267.57	-2.61	-58.54
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)C2CC2)=NO1	REAL250004892627	0	32	-1.0	-53.76	290.31	-0.36	-54.12
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC2=COC=C2)=NO1	REAL250004892628	0	32	-1.0	-54.38	301.96	-0.73	-55.11
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)=NO1	REAL250004892629	0	31	-1.0	-60.48	289.32	-1.35	-61.83
CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)CCC1	REAL250004892630	0	35	-1.0	-56.95	305.45	-0.04	-56.99
CCOCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892631	0	32	-1.0	-51.34	295.34	-2.44	-53.78
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CCC2)=NO1	REAL250004892632	0	32	-1.0	-55.91	285.18	-0.67	-56.58
C=CCCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892633	0	32	-1.0	-53.28	295.62	-0.36	-53.64
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC23CCCC3)=NO1	REAL250004892634	0	36	-1.0	-56.28	312.84	0.78	-55.50
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)=NO1	REAL250004892635	0	29	-1.0	-49.40	279.80	-1.02	-50.42
CCCC1(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)CC1	REAL250004892636	0	35	-1.0	-57.09	314.21	0.27	-56.82
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CCCC2)=NO1	REAL250004892637	0	30	-1.0	-57.31	277.86	-0.56	-57.87
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)=NO1	REAL250004892638	0	30	-1.0	-63.07	286.62	-0.55	-63.62
CC1=NC(CS(=O)(=O)[N-]C(=O)C=C2CCC2)=NO1	REAL250004892639	0	30	-1.0	-57.06	278.99	-0.48	-57.54
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CCCO2)=NO1	REAL250004892640	0	33	-1.0	-55.96	294.46	-2.32	-58.28
CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)COC1	REAL250004892641	0	33	-1.0	-55.87	295.02	-2.57	-58.44
COCC(C)CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892642	0	35	-1.0	-54.26	310.98	-2.03	-56.29
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)=NO1	REAL250004892643	0	31	-1.0	-54.37	294.66	-1.27	-55.64
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)=NO1	REAL250004892644	0	31	-1.0	-54.88	288.72	-1.27	-56.15
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892645	0	35	-1.0	-54.96	304.00	0.11	-54.85
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892646	0	29	-1.0	-56.87	270.25	-1.10	-57.97
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC23CCC3)=NO1	REAL250004892647	0	33	-1.0	-55.96	297.65	0.24	-55.72
CCC(CC)CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892648	0	37	-1.0	-53.77	310.40	0.03	-53.74
CCC(=CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1)CC	REAL250004892649	0	35	-1.0	-54.83	309.58	0.25	-54.58
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2)=NO1	REAL250004892650	0	31	-1.0	-55.74	293.87	-1.21	-56.95
CC1=NC(CS(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)=NO1	REAL250004892651	0	36	-1.0	-56.32	315.13	0.73	-55.59
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)=NO1	REAL250004892652	0	35	-1.0	-57.12	305.66	-0.12	-57.24
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCSC2)=NO1	REAL250004892653	0	30	-1.0	-50.09	282.66	-0.88	-50.97
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC(C)C2)=NO1	REAL250004892654	0	32	-1.0	-55.54	286.97	-0.56	-56.10
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CC2)=NO1	REAL250004892655	0	29	-1.0	-55.46	270.03	-1.01	-56.47
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)=C1	REAL250004892656	0	32	-1.0	-59.16	301.40	-0.74	-59.90
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892657	0	36	-1.0	-53.47	324.01	1.04	-52.43
CSC=CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892658	0	27	-1.0	-54.43	275.47	-1.56	-55.99
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)=NO1	REAL250004892659	0	36	-1.0	-54.77	321.64	1.12	-53.65
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=NO1	REAL250004892660	0	32	-1.0	-54.77	286.95	-0.53	-55.30
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)=NO1	REAL250004892661	0	31	-1.0	-61.00	294.74	-1.32	-62.32
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)O1	REAL250004892662	0	32	-1.0	-56.68	302.49	-0.53	-57.21
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892663	0	35	-1.0	-52.28	311.85	-2.07	-54.35
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2=CC=CO2)=NO1	REAL250004892664	0	29	-1.0	-55.68	280.58	-1.35	-57.03
CSC(C)CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892665	0	32	-1.0	-55.48	300.37	-0.70	-56.18
CCC(SC)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892666	0	32	-1.0	-52.34	303.43	-0.72	-53.06
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCCCO2)=NO1	REAL250004892667	0	33	-1.0	-57.74	294.06	-1.21	-58.95
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=C(C)CCC2)=NO1	REAL250004892668	0	33	-1.0	-56.75	294.11	0.05	-56.70
CCC(C)OCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892669	0	35	-1.0	-56.59	315.43	-0.71	-57.30
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC2(C)C)=NO1	REAL250004892670	0	32	-1.0	-54.82	286.94	-0.53	-55.35
CC1=NC(CS(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)=NO1	REAL250004892671	0	36	-1.0	-57.30	308.43	0.34	-56.96
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)COC2)=NO1	REAL250004892672	0	30	-1.0	-51.36	277.06	-3.36	-54.72
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCCC2C)=NO1	REAL250004892673	0	35	-1.0	-55.25	298.91	-0.12	-55.37
CC1=NC(CS(=O)(=O)[N-]C(=O)COC(C)(C)C)=NO1	REAL250004892674	0	35	-1.0	-56.72	308.69	-1.12	-57.84
C#CCCCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892675	0	33	-1.0	-53.23	310.09	0.37	-52.86
COCC1(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)CC1	REAL250004892676	0	33	-1.0	-58.61	300.89	-1.26	-59.87
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)=NO1	REAL250004892677	0	28	-1.0	-54.77	272.54	-4.89	-59.66
CC(C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1)=C1CCCC1	REAL250004892678	0	36	-1.0	-57.62	312.66	0.88	-56.74
C#CCOCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892679	0	31	-1.0	-52.14	301.13	-1.89	-54.03
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCC(C)C2)=NO1	REAL250004892680	0	35	-1.0	-54.93	304.49	0.04	-54.89
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)=NO1	REAL250004892681	0	29	-1.0	-53.63	284.87	-1.47	-55.10
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=NO1	REAL250004892682	0	27	-1.0	-50.55	267.36	-2.05	-52.60
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892683	0	37	-1.0	-56.13	310.41	-0.30	-56.43
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CCOCC2)=NO1	REAL250004892684	0	31	-1.0	-56.09	284.52	-2.29	-58.38
CC#CCCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892685	0	33	-1.0	-55.81	310.42	0.55	-55.26
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CCOC2)=NO1	REAL250004892686	0	33	-1.0	-52.09	293.28	-2.67	-54.76
CC1=NC(CS(=O)(=O)[N-]C(=O)C2C=CCCC2)=NO1	REAL250004892687	0	33	-1.0	-54.81	293.44	-0.03	-54.84
COC1(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)CCC1	REAL250004892688	0	33	-1.0	-54.44	295.22	-2.38	-56.82
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892689	0	29	-1.0	-51.19	278.47	-4.79	-55.98
C#CCCCCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892690	0	36	-1.0	-54.96	331.59	1.15	-53.81
COC(C)CCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892691	0	35	-1.0	-54.59	314.53	-1.86	-56.45
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892692	0	37	-1.0	-53.68	312.40	-0.02	-53.70
C=CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)CCC1	REAL250004892693	0	36	-1.0	-55.37	315.31	1.07	-54.30
C#CCCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892694	0	30	-1.0	-54.92	288.59	-0.41	-55.33
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2(C)CC2)=NO1	REAL250004892695	0	32	-1.0	-53.35	290.75	-0.46	-53.81
CCC(C)CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892696	0	34	-1.0	-53.09	296.27	-0.48	-53.57
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=NO1	REAL250004892697	0	29	-1.0	-55.45	271.71	-1.01	-56.46
CC1=NC(CS(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)=NO1	REAL250004892698	0	31	-1.0	-58.19	294.88	-1.08	-59.27
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)=CO1	REAL250004892699	0	29	-1.0	-58.36	282.09	-1.34	-59.70
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2=NNC=C2)=NO1	REAL250004892700	0	29	-1.0	-61.22	278.91	-3.04	-64.26
CC1=NC(CS(=O)(=O)[N-]C(=O)C2COC(C)C2)=NO1	REAL250004892701	0	33	-1.0	-54.51	294.99	-2.36	-56.87
CC1=NC(CS(=O)(=O)[N-]C(=O)C(F)C(C)C)=NO1	REAL250004892702	0	31	-1.0	-53.79	287.08	-1.14	-54.93
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892703	0	32	-1.0	-53.50	298.19	-1.06	-54.56
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CCCCCC2)=NO1	REAL250004892704	0	36	-1.0	-57.69	308.45	0.73	-56.96
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2=COC=C2)=NO1	REAL250004892705	0	29	-1.0	-54.98	280.56	-1.53	-56.51
COC(C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1)C(C)C	REAL250004892706	0	35	-1.0	-54.92	308.28	-0.46	-55.38
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(F)CCCC2)=NO1	REAL250004892707	0	32	-1.0	-53.28	290.30	-0.56	-53.84
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=NO1	REAL250004892708	0	29	-1.0	-55.49	271.72	-1.01	-56.50
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2C=CCCC2)=NO1	REAL250004892709	0	36	-1.0	-55.69	311.97	0.65	-55.04
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892710	0	33	-1.0	-62.56	306.01	-1.01	-63.57
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=NO1	REAL250004892711	0	27	-1.0	-55.06	268.29	-2.17	-57.23
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCC(F)C2)=NO1	REAL250004892712	0	32	-1.0	-52.34	289.87	-0.49	-52.83
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(F)CCC2)=NO1	REAL250004892713	0	29	-1.0	-53.13	272.97	-1.15	-54.28
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)=NO1	REAL250004892714	0	29	-1.0	-57.01	284.81	-0.74	-57.75
CCCCC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892715	0	37	-1.0	-54.13	321.48	0.36	-53.77
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CN=NN2C)=NO1	REAL250004892716	0	28	-1.0	-49.47	271.41	-3.32	-52.79
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892717	0	35	-1.0	-56.47	302.36	-1.38	-57.85
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=NC=CS2)=NO1	REAL250004892718	0	25	-1.0	-56.47	263.89	-3.12	-59.59
CC1=NC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C#N)=NO1	REAL250004892719	0	32	-1.0	-45.74	292.27	-1.06	-46.80
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892720	0	35	-1.0	-53.62	303.27	-2.19	-55.81
CCC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)C=CO1	REAL250004892721	0	32	-1.0	-57.39	299.66	-0.64	-58.03
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)=NO1	REAL250004892722	0	33	-1.0	-63.36	302.65	-0.09	-63.45
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC(F)F)=NO1	REAL250004892723	0	28	-1.0	-52.47	273.98	-1.44	-53.91
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892724	0	32	-1.0	-57.07	291.23	-0.40	-57.47
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2OCCO2)=NO1	REAL250004892725	0	31	-1.0	-56.12	286.95	-3.04	-59.16
COC(C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1)C1CC1	REAL250004892726	0	33	-1.0	-55.51	302.61	-0.80	-56.31
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)=NO1	REAL250004892727	0	31	-1.0	-54.48	294.22	-1.24	-55.72
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)=NO1	REAL250004892728	0	31	-1.0	-50.66	289.87	-1.08	-51.74
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)=NO1	REAL250004892729	0	33	-1.0	-53.70	294.53	-2.37	-56.07
CSC1(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)CC1	REAL250004892730	0	30	-1.0	-54.43	294.86	-0.61	-55.04
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892731	0	37	-1.0	-53.32	318.61	0.24	-53.08
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)=NO1	REAL250004892732	0	35	-1.0	-55.01	306.84	-0.08	-55.09
CC1=COC(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)=C1C	REAL250004892733	0	32	-1.0	-58.35	299.14	-0.85	-59.20
CC1=NC(CS(=O)(=O)[N-]C(=O)COC(F)F)=NO1	REAL250004892734	0	26	-1.0	-53.92	264.14	-2.86	-56.78
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)=NO1	REAL250004892735	0	28	-1.0	-56.11	276.20	-4.04	-60.15
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892736	0	32	-1.0	-59.32	303.74	-0.74	-60.06
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)=NO1	REAL250004892737	0	36	-1.0	-55.33	308.66	0.30	-55.03
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2CCC3CC32)=NO1	REAL250004892738	0	36	-1.0	-53.88	311.43	0.81	-53.07
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892739	0	32	-1.0	-55.48	293.12	-0.25	-55.73
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC2(F)F)=NO1	REAL250004892740	0	26	-1.0	-52.78	263.33	-1.53	-54.31
CC1=NC(CS(=O)(=O)[N-]C(=O)CCCC(C)C)=NO1	REAL250004892741	0	37	-1.0	-53.40	321.88	0.36	-53.04
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=NSC=C2)=NO1	REAL250004892742	0	25	-1.0	-58.48	262.44	-2.72	-61.20
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892743	0	31	-1.0	-58.65	300.40	-1.01	-59.66
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892744	0	32	-1.0	-55.13	290.83	-0.45	-55.58
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892745	0	32	-1.0	-54.14	289.00	-0.87	-55.01
CC1=NC(CS(=O)(=O)[N-]C(=O)CSC2CC2)=NO1	REAL250004892746	0	30	-1.0	-54.56	294.93	-0.32	-54.88
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=NO1	REAL250004892747	0	33	-1.0	-55.79	304.01	0.56	-55.23
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892748	0	35	-1.0	-54.87	309.40	-0.17	-55.04
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892749	0	32	-1.0	-55.55	293.11	-0.25	-55.80
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)=NO1	REAL250004892750	0	31	-1.0	-59.24	287.91	-1.05	-60.29
CC1=NC(CS(=O)(=O)[N-]C(=O)CCCC#N)=NO1	REAL250004892751	0	29	-1.0	-57.01	282.18	-1.19	-58.20
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=NO1	REAL250004892752	0	30	-1.0	-61.75	287.79	-0.89	-62.64
CCCC(OC)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892753	0	35	-1.0	-55.24	315.40	-0.89	-56.13
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)=NO1	REAL250004892754	0	29	-1.0	-64.44	281.31	-2.41	-66.85
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892755	0	35	-1.0	-55.30	314.61	0.53	-54.77
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CN=CS2)=NO1	REAL250004892756	0	25	-1.0	-54.99	263.59	-3.01	-58.00
CC1=NC(CS(=O)(=O)[N-]C(=O)CCCC2CC2)=NO1	REAL250004892757	0	35	-1.0	-53.32	314.43	0.64	-52.68
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2CC2C)=NO1	REAL250004892758	0	32	-1.0	-53.96	292.13	-0.26	-54.22
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)=NO1	REAL250004892759	0	28	-1.0	-58.67	276.81	-3.88	-62.55
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CN=CN2C)=NO1	REAL250004892760	0	29	-1.0	-57.24	276.58	-0.55	-57.79
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892761	0	33	-1.0	-53.47	303.71	-0.18	-53.65
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(F)CCOC2)=NO1	REAL250004892762	0	30	-1.0	-51.83	280.04	-3.17	-55.00
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(CCF)CC2)=NO1	REAL250004892763	0	32	-1.0	-53.69	299.31	-0.36	-54.05
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)=NO1	REAL250004892764	0	35	-1.0	-55.66	303.78	-0.02	-55.68
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)=NO1	REAL250004892765	0	36	-1.0	-56.97	314.05	0.74	-56.23
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)=NO1	REAL250004892766	0	30	-1.0	-59.24	289.97	-2.47	-61.71
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)C2CCC2)=NO1	REAL250004892767	0	35	-1.0	-54.82	307.02	0.14	-54.68
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892768	0	32	-1.0	-64.68	299.76	-1.76	-66.44
CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)N(C)N=C1	REAL250004892769	0	32	-1.0	-53.51	294.76	-1.26	-54.77
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])=NO1	REAL250004892770	0	28	-1.0	-49.57	279.29	-1.33	-50.90
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)=NO1	REAL250004892771	0	34	-1.0	-55.73	296.41	0.24	-55.49
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCC3CC3C2)=NO1	REAL250004892772	0	36	-1.0	-54.53	309.10	0.73	-53.80
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC23CC3)=NO1	REAL250004892773	0	30	-1.0	-55.76	282.78	-0.22	-55.98
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)=NO1	REAL250004892774	0	29	-1.0	-54.36	280.94	-0.83	-55.19
CC1=NC(CS(=O)(=O)[N-]C(=O)C(F)=C2CCC2)=NO1	REAL250004892775	0	30	-1.0	-54.90	285.29	-0.41	-55.31
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CC2F)=NO1	REAL250004892776	0	29	-1.0	-51.04	276.24	-0.93	-51.97
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892777	0	35	-1.0	-53.83	305.43	-0.36	-54.19
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)=NO1	REAL250004892778	0	36	-1.0	-55.07	315.40	0.66	-54.41
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)=N1	REAL250004892779	0	32	-1.0	-64.64	302.62	-1.55	-66.19
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(F)CC2)=NO1	REAL250004892780	0	26	-1.0	-52.72	257.00	-1.63	-54.35
CC1=NC(CS(=O)(=O)[N-]C(=O)C=CC2CCCC2)=NO1	REAL250004892781	0	36	-1.0	-55.84	318.73	0.80	-55.04
COC1(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)CC1	REAL250004892782	0	30	-1.0	-54.52	282.51	-2.76	-57.28
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=NO1	REAL250004892783	0	31	-1.0	-51.78	286.84	-1.50	-53.28
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)=NO1	REAL250004892784	0	32	-1.0	-63.20	301.86	-1.73	-64.93
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(CF)CCC2)=NO1	REAL250004892785	0	32	-1.0	-50.92	290.38	-0.57	-51.49
CC1=NC(CS(=O)(=O)[N-]C(=O)CCCCC#N)=NO1	REAL250004892786	0	32	-1.0	-54.03	303.66	-0.41	-54.44
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(CF)CC2)=NO1	REAL250004892787	0	29	-1.0	-51.36	274.76	-0.92	-52.28
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)=NO1	REAL250004892788	0	36	-1.0	-56.11	320.60	1.08	-55.03
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=NO1	REAL250004892789	0	31	-1.0	-56.83	286.67	-2.48	-59.31
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892790	0	37	-1.0	-55.48	315.97	-0.01	-55.49
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC3CC3C2)=NO1	REAL250004892791	0	33	-1.0	-54.88	294.06	0.14	-54.74
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCCC3CC32)=NO1	REAL250004892792	0	36	-1.0	-55.13	309.07	0.64	-54.49
CC1=C(CC(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)OC=C1	REAL250004892793	0	32	-1.0	-56.23	301.13	-0.71	-56.94
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCC2(C)C)=NO1	REAL250004892794	0	35	-1.0	-56.08	303.25	-0.22	-56.30
CC1=NC(CS(=O)(=O)[N-]C(=O)COCC(F)F)=NO1	REAL250004892795	0	29	-1.0	-61.43	287.40	-1.95	-63.38
CCCC=CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892796	0	32	-1.0	-55.35	295.99	-0.32	-55.67
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892797	0	29	-1.0	-58.38	279.04	-1.52	-59.90
COCC(OC)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892798	0	33	-1.0	-53.69	306.76	-3.22	-56.91
COC1CC(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)C1	REAL250004892799	0	33	-1.0	-54.19	299.93	-2.21	-56.40
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)CF)=NO1	REAL250004892800	0	28	-1.0	-48.85	266.34	-1.69	-50.54
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)=NO1	REAL250004892801	0	28	-1.0	-53.14	272.25	-5.89	-59.03
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892802	0	32	-1.0	-54.13	301.74	0.09	-54.04
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892802	1	33	0.0	-50.32	305.16	0.60	-49.72
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=NO1	REAL250004892803	0	31	-1.0	-54.01	286.33	-2.35	-56.36
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=NO1	REAL250004892804	0	33	-1.0	-54.80	294.08	0.14	-54.66
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=NO1	REAL250004892805	0	33	-1.0	-54.69	298.91	0.20	-54.49
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892806	0	32	-1.0	-57.45	301.80	-1.57	-59.02
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CON=C2C)=NO1	REAL250004892807	0	28	-1.0	-52.22	273.94	-2.15	-54.37
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)=NO1	REAL250004892808	0	29	-1.0	-56.60	278.26	-1.30	-57.90
CC1=NC(CS(=O)(=O)[N-]C(=O)C23CC2CCCC3)=NO1	REAL250004892809	0	36	-1.0	-57.55	309.40	0.65	-56.90
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892810	0	35	-1.0	-58.09	308.12	-1.13	-59.22
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)=NO1	REAL250004892811	0	36	-1.0	-56.20	319.21	0.99	-55.21
CC1=NC(CS(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)=NO1	REAL250004892812	0	36	-1.0	-55.14	317.54	1.05	-54.09
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCCC23CC3)=NO1	REAL250004892813	0	36	-1.0	-56.71	313.45	0.59	-56.12
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=NO1	REAL250004892814	0	27	-1.0	-59.03	268.32	-3.07	-62.10
COCC=CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892815	0	30	-1.0	-56.57	286.76	-2.82	-59.39
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)=NO1	REAL250004892816	0	27	-1.0	-51.11	281.00	-1.64	-52.75
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892817	0	28	-1.0	-59.75	273.17	-2.28	-62.03
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC2C2CC2C)=NO1	REAL250004892818	0	36	-1.0	-56.21	319.43	1.01	-55.20
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)=NO1	REAL250004892819	0	27	-1.0	-57.40	271.12	-4.49	-61.89
CC1=COC(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)=C1	REAL250004892820	0	29	-1.0	-57.74	281.77	-1.48	-59.22
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)=NO1	REAL250004892821	0	29	-1.0	-55.75	276.57	-2.15	-57.90
CCCC(CC)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892822	0	37	-1.0	-53.80	316.13	0.83	-52.97
CC1=NC(CS(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)=NO1	REAL250004892823	0	34	-1.0	-57.42	315.27	1.27	-56.15
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCC=CCC2)=NO1	REAL250004892824	0	36	-1.0	-54.14	308.13	0.56	-53.58
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)=NO1	REAL250004892825	0	36	-1.0	-54.13	324.33	1.33	-52.80
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892826	0	35	-1.0	-51.43	301.67	-0.28	-51.71
CC1=NC(CS(=O)(=O)[N-]C(=O)COC2CC2)=NO1	REAL250004892827	0	30	-1.0	-56.78	284.76	-1.47	-58.25
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC(C)CO2)=NO1	REAL250004892828	0	33	-1.0	-57.83	296.37	-1.42	-59.25
C=C1CCC(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)CC1	REAL250004892829	0	36	-1.0	-54.11	314.36	0.51	-53.60
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)=NO1	REAL250004892830	0	36	-1.0	-56.04	310.01	0.76	-55.28
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=NO1	REAL250004892831	0	33	-1.0	-55.83	294.51	0.44	-55.39
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)=NO1	REAL250004892832	0	36	-1.0	-55.37	312.11	0.40	-54.97
C#CCSCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892833	0	28	-1.0	-55.71	290.12	-0.63	-56.34
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=NO1	REAL250004892834	0	27	-1.0	-64.31	268.92	-2.78	-67.09
CC1=NC(CS(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)=NO1	REAL250004892835	0	32	-1.0	-53.60	288.16	-0.93	-54.53
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2=CON=C2)=NO1	REAL250004892836	0	28	-1.0	-53.04	274.81	-2.09	-55.13
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=NO1	REAL250004892837	0	33	-1.0	-57.51	295.62	0.11	-57.40
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2CC=CCC2)=NO1	REAL250004892838	0	36	-1.0	-54.25	311.79	0.67	-53.58
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)C=CCC2)=NO1	REAL250004892839	0	33	-1.0	-55.49	295.21	-0.16	-55.65
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892840	0	35	-1.0	-52.24	311.36	0.09	-52.15
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)=NO1	REAL250004892841	0	26	-1.0	-51.64	266.30	-2.06	-53.70
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CC=CC2)=NO1	REAL250004892842	0	33	-1.0	-54.75	294.97	-0.18	-54.93
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892843	0	32	-1.0	-54.42	299.43	-4.16	-58.58
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC3CCCC32)=NO1	REAL250004892844	0	36	-1.0	-55.20	304.37	0.50	-54.70
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC2(C)CC2)=NO1	REAL250004892845	0	35	-1.0	-53.61	309.28	0.22	-53.39
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCC2F)=NO1	REAL250004892846	0	29	-1.0	-58.61	271.02	-1.11	-59.72
COC1(CC(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)CC1	REAL250004892847	0	33	-1.0	-57.58	300.47	-0.99	-58.57
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=NO1	REAL250004892848	0	29	-1.0	-57.59	278.36	-0.88	-58.47
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)(C)CF)=NO1	REAL250004892849	0	31	-1.0	-49.34	285.25	-1.18	-50.52
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC=CCO2)=NO1	REAL250004892850	0	31	-1.0	-57.18	285.88	-1.33	-58.51
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2CC(F)C2)=NO1	REAL250004892851	0	32	-1.0	-52.32	294.36	-0.32	-52.64
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892852	0	35	-1.0	-53.40	317.24	0.30	-53.10
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=NO1	REAL250004892853	0	27	-1.0	-49.79	271.33	-1.26	-51.05
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])=NO1	REAL250004892854	0	30	-1.0	-55.56	290.41	-1.30	-56.86
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=NO1	REAL250004892855	0	27	-1.0	-62.32	267.30	-1.43	-63.75
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892856	0	32	-1.0	-52.98	295.74	-0.48	-53.46
CCC(C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1)C(C)C	REAL250004892857	0	37	-1.0	-54.22	310.05	0.43	-53.79
CC(=CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1)C(C)C	REAL250004892858	0	35	-1.0	-55.25	307.38	0.03	-55.22
CC(C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1)=C1CC1	REAL250004892859	0	30	-1.0	-57.21	284.71	-0.14	-57.35
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC(F)C2)=NO1	REAL250004892860	0	29	-1.0	-51.84	273.16	-1.09	-52.93
CCC(F)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892861	0	28	-1.0	-52.37	267.78	-1.66	-54.03
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)=NO1	REAL250004892862	0	35	-1.0	-56.29	300.54	-0.21	-56.50
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892863	0	33	-1.0	-63.62	304.57	-0.85	-64.47
C#CC1(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)CCCC1	REAL250004892864	0	34	-1.0	-56.51	308.01	0.33	-56.18
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)=NO1	REAL250004892865	0	33	-1.0	-52.13	301.60	-0.57	-52.70
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2=CC=NN2C)=NO1	REAL250004892866	0	32	-1.0	-54.81	300.09	-1.97	-56.78
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=C(C)OCC2)=NO1	REAL250004892867	0	31	-1.0	-55.30	284.48	-1.84	-57.14
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892868	0	33	-1.0	-59.52	302.44	0.75	-58.77
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC(N)=O)=NO1	REAL250004892869	0	29	-1.0	-53.95	277.50	-5.64	-59.59
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC2F)=NO1	REAL250004892870	0	26	-1.0	-50.28	257.13	-1.59	-51.87
CC1=NC(CS(=O)(=O)[N-]C(=O)CN2N=CN=N2)=NO1	REAL250004892871	0	27	-1.0	-55.04	270.14	-3.31	-58.35
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892872	0	35	-1.0	-53.41	313.52	0.30	-53.11
CC1=NC(CS(=O)(=O)[N-]C(=O)C=CC2CC2)=NO1	REAL250004892873	0	30	-1.0	-55.76	285.38	-0.28	-56.04
CC1=NC(CS(=O)(=O)[N-]C(=O)C(F)CC2CC2)=NO1	REAL250004892874	0	32	-1.0	-52.23	299.36	-0.11	-52.34
CC1=NC(CS(=O)(=O)[N-]C(=O)C2COC(=O)N2)=NO1	REAL250004892875	0	28	-1.0	-53.09	272.20	-5.86	-58.95
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)=NO1	REAL250004892876	0	28	-1.0	-53.18	272.26	-5.87	-59.05
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892877	0	33	-1.0	-57.00	301.16	0.43	-56.57
CC1=NC(CS(=O)(=O)[N-]C(=O)CCOC2CC2)=NO1	REAL250004892878	0	33	-1.0	-51.42	305.71	-1.66	-53.08
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)=NO1	REAL250004892879	0	32	-1.0	-52.16	289.63	-0.62	-52.78
CCSC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892880	0	32	-1.0	-55.94	302.90	-0.58	-56.52
CC1=NC(CS(=O)(=O)[N-]C(=O)CC(C)C(F)F)=NO1	REAL250004892881	0	31	-1.0	-51.30	289.30	-0.92	-52.22
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=NO1	REAL250004892882	0	29	-1.0	-55.45	271.71	-1.01	-56.46
CC1=NC(CS(=O)(=O)[N-]C(=O)C(F)CC(C)C)=NO1	REAL250004892883	0	34	-1.0	-52.47	306.49	-0.38	-52.85
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892884	0	29	-1.0	-51.38	291.15	-0.62	-52.00
CCC(CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1)OC	REAL250004892885	0	35	-1.0	-54.47	308.40	-1.28	-55.75
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)=NO1	REAL250004892886	0	35	-1.0	-55.77	312.18	0.30	-55.47
CC1=NC(CS(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=NO1	REAL250004892887	0	31	-1.0	-57.54	283.97	-2.52	-60.06
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=NO1	REAL250004892888	0	33	-1.0	-54.19	293.79	-0.04	-54.23
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=NO1	REAL250004892889	0	31	-1.0	-54.23	290.46	-1.33	-55.56
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)=NO1	REAL250004892890	0	30	-1.0	-52.74	289.46	-1.48	-54.22
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)(C)CC#N)=NO1	REAL250004892891	0	32	-1.0	-47.35	297.26	-1.07	-48.42
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)=NO1	REAL250004892892	0	32	-1.0	-54.84	292.81	-0.54	-55.38
CCSCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892893	0	29	-1.0	-54.50	284.34	-1.15	-55.65
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CCC(C)O2)=NO1	REAL250004892894	0	33	-1.0	-58.36	297.21	-1.22	-59.58
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)=NO1	REAL250004892895	0	33	-1.0	-51.18	305.71	-0.33	-51.51
CC1=NC(CS(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)=NO1	REAL250004892896	0	36	-1.0	-54.14	311.66	0.68	-53.46
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)=NO1	REAL250004892897	0	36	-1.0	-54.40	314.74	0.59	-53.81
CC1=NC(CS(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=NO1	REAL250004892898	0	33	-1.0	-55.09	293.59	0.20	-54.89
CCC=CC=CC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892899	0	33	-1.0	-55.88	309.67	0.34	-55.54
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2CC=CC2)=NO1	REAL250004892900	0	33	-1.0	-54.25	295.86	0.04	-54.21
CC1=NC(CS(=O)(=O)[N-]C(=O)CCCCCF)=NO1	REAL250004892901	0	34	-1.0	-54.38	310.90	-0.01	-54.39
CC1=NC(CS(=O)(=O)[N-]C(=O)C2CC(=O)CO2)=NO1	REAL250004892902	0	29	-1.0	-55.16	278.71	-2.95	-58.11
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)=NO1	REAL250004892903	0	30	-1.0	-58.39	285.40	-0.39	-58.78
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2CC3CC3C2)=NO1	REAL250004892904	0	36	-1.0	-54.24	313.35	0.88	-53.36
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CCCOC2)=NO1	REAL250004892905	0	31	-1.0	-55.63	284.51	-2.28	-57.91
C=CC1(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)CCC1	REAL250004892906	0	33	-1.0	-56.74	294.86	0.12	-56.62
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)=NO1	REAL250004892907	0	33	-1.0	-56.79	298.45	0.14	-56.65
CC1=NC(CS(=O)(=O)[N-]C(=O)C2COC(=O)O2)=NO1	REAL250004892908	0	27	-1.0	-54.72	268.40	-2.14	-56.86
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892909	0	29	-1.0	-56.30	272.76	-2.50	-58.80
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=NO1	REAL250004892910	0	33	-1.0	-56.26	289.10	-0.08	-56.34
CC1=NC(CS(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)=NO1	REAL250004892911	0	31	-1.0	-61.45	294.78	-1.30	-62.75
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)=NN1C	REAL250004892912	0	32	-1.0	-65.13	300.63	-1.93	-67.06
CC1=NC(CS(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)=NO1	REAL250004892913	0	36	-1.0	-54.30	320.09	0.98	-53.32
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=NO1	REAL250004892914	0	26	-1.0	-52.95	263.33	-1.54	-54.49
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=NO1	REAL250004892915	0	26	-1.0	-53.53	261.83	-1.50	-55.03
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)=NO1	REAL250004892916	0	33	-1.0	-57.58	299.75	0.17	-57.41
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)=NO1	REAL250004892917	0	29	-1.0	-60.11	278.19	-1.25	-61.36
CC1=NC(CS(=O)(=O)[N-]C(=O)C(F)C2CCC2)=NO1	REAL250004892918	0	32	-1.0	-52.72	289.90	-0.45	-53.17
CC1=NC(CS(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=NO1	REAL250004892919	0	31	-1.0	-53.17	284.09	-2.68	-55.85
CC1=NC(CS(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=NO1	REAL250004892920	0	32	-1.0	-56.17	291.21	-0.37	-56.54
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)=NO1	REAL250004892921	0	33	-1.0	-56.78	292.33	-2.55	-59.33
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)=NO1	REAL250004892922	0	29	-1.0	-53.25	277.33	-0.78	-54.03
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)=NO1	REAL250004892923	0	29	-1.0	-47.06	288.66	-1.94	-49.00
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)=NO1	REAL250004892924	0	36	-1.0	-55.88	310.05	0.38	-55.50
CC1=NC(CS(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)=NO1	REAL250004892925	0	36	-1.0	-57.37	312.46	0.81	-56.56
CC1=NC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)F)=NO1	REAL250004892926	0	34	-1.0	-53.12	305.35	-0.38	-53.50
CC1=NC(CS(=O)(=O)[N-]C(=O)CN2C=NC=N2)=NO1	REAL250004892927	0	28	-1.0	-59.01	274.79	-0.61	-59.62
C#CCOCC(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892928	0	28	-1.0	-57.86	280.18	-1.72	-59.58
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC(C)=N1	REAL250004892929	0	28	-1.0	-56.55	273.20	-0.57	-57.12
CC1=NC(CS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=NO1	REAL250004892930	0	27	-1.0	-53.37	264.28	-6.11	-59.48
CC1=NC(CS(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)=NO1	REAL250004892931	0	34	-1.0	-57.10	297.39	0.46	-56.64
CC1=NC(CS(=O)(=O)[N-]C(=O)C=CC2CCC2)=NO1	REAL250004892932	0	33	-1.0	-55.80	301.81	0.25	-55.55
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)=CN1C	REAL250004892933	0	33	-1.0	-65.36	305.80	-0.07	-65.43
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=NOC(C)=N2)O1	REAL250004892934	0	28	-1.0	-55.02	276.57	-4.72	-59.74
COC1=CC(C(C)C)=C(S(=O)(=O)[N-]C(C)=O)C=C1C	REAL250004892935	0	37	-1.0	-50.87	308.15	2.18	-48.69
CCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(OC)C=C1C(C)C	REAL250004892936	0	40	-1.0	-51.08	328.45	2.98	-48.10
C#CC1(S(=O)(=O)[N-]C(=O)COCCCCCC)CC1	REAL250004892937	0	39	-1.0	-53.38	344.65	4.51	-48.87
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)S2)CC1	REAL250004892938	0	28	-1.0	-52.39	290.65	-0.66	-53.05
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)O2)CC1	REAL250004892939	0	24	-1.0	-50.22	261.18	2.05	-48.17
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)N=C2)CC1	REAL250004892940	0	31	-1.0	-57.53	297.72	2.48	-55.05
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CSC=C2)CC1	REAL250004892941	0	30	-1.0	-50.08	295.47	3.86	-46.22
C#CC1(S(=O)(=O)[N-]C(=O)C2CCOCC2)CC1	REAL250004892942	0	31	-1.0	-52.21	277.30	1.26	-50.95
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(F)=C2)CC1	REAL250004892943	0	27	-1.0	-48.64	274.39	3.66	-44.98
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)C(F)=C2)CC1	REAL250004892944	0	31	-1.0	-54.15	297.33	2.93	-51.22
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)S2)CC1	REAL250004892945	0	30	-1.0	-56.12	292.98	3.81	-52.31
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(C)O2)CC1	REAL250004892946	0	31	-1.0	-55.67	298.57	3.64	-52.03
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004892947	0	28	-1.0	-53.68	282.55	3.92	-49.76
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(F)=C2)CC1	REAL250004892948	0	30	-1.0	-50.84	290.50	4.20	-46.64
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCCCC2)CC1	REAL250004892949	0	36	-1.0	-51.75	303.93	4.37	-47.38
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2Cl)CC1	REAL250004892950	0	30	-1.0	-52.78	297.96	4.55	-48.23
C#CC1(S(=O)(=O)[N-]C(=O)COC2=CC=C(C)C=C2)CC1	REAL250004892951	0	34	-1.0	-54.51	314.41	4.60	-49.91
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC(F)=C2)CC1	REAL250004892952	0	27	-1.0	-47.80	274.52	3.68	-44.12
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2OC)CC1	REAL250004892953	0	34	-1.0	-56.45	312.40	3.48	-52.97
C#CC1(S(=O)(=O)[N-]C(=O)CN2CCSC2=O)CC1	REAL250004892954	0	29	-1.0	-58.34	287.96	1.49	-56.85
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)SC(C)=C2)CC1	REAL250004892955	0	30	-1.0	-54.85	291.67	3.93	-50.92
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)C=C2)CC1	REAL250004892956	0	33	-1.0	-52.61	305.49	4.80	-47.81
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(F)=C2)CC1	REAL250004892957	0	30	-1.0	-52.73	288.40	4.25	-48.48
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(OC)=C2)CC1	REAL250004892958	0	34	-1.0	-56.05	311.24	3.58	-52.47
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)N=C2)CC1	REAL250004892959	0	30	-1.0	-50.23	288.80	0.27	-49.96
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(C)=O)=CN2C)CC1	REAL250004892960	0	33	-1.0	-52.41	310.94	3.94	-48.47
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)CC1	REAL250004892961	0	34	-1.0	-54.53	286.40	3.87	-50.66
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2Cl)CC1	REAL250004892962	0	27	-1.0	-55.78	274.24	4.02	-51.76
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)CC1	REAL250004892963	0	27	-1.0	-50.16	268.11	3.61	-46.55
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)C=C2)CC1	REAL250004892964	0	27	-1.0	-50.38	278.43	4.06	-46.32
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)CC1	REAL250004892965	0	26	-1.0	-52.87	256.68	1.76	-51.11
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)CC1	REAL250004892966	0	27	-1.0	-50.86	274.32	3.24	-47.62
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C([N+](=O)[O-])C=C2)CC1	REAL250004892967	0	29	-1.0	-46.02	289.88	4.21	-41.81
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=CS2)CC1	REAL250004892968	0	27	-1.0	-53.86	269.79	3.11	-50.75
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)S2)CC1	REAL250004892969	0	27	-1.0	-55.08	274.72	3.26	-51.82
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=C2)CC1	REAL250004892970	0	27	-1.0	-53.54	278.44	4.05	-49.49
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)CC1	REAL250004892971	0	28	-1.0	-55.06	276.66	2.82	-52.24
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)C=C2)CC1	REAL250004892972	0	31	-1.0	-54.88	291.12	2.86	-52.02
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)CC1	REAL250004892973	0	27	-1.0	-60.54	266.27	3.60	-56.94
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2)CC1	REAL250004892974	0	33	-1.0	-51.44	305.48	4.93	-46.51
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2)CC1	REAL250004892975	0	33	-1.0	-52.54	286.26	3.68	-48.86
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)C)C=C2)CC1	REAL250004892976	0	36	-1.0	-55.65	321.86	5.46	-50.19
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2)CC1	REAL250004892977	0	24	-1.0	-54.98	252.86	2.41	-52.57
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=C(F)C=C2)CC1	REAL250004892978	0	33	-1.0	-48.73	311.88	5.00	-43.73
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)C=C2F)CC1	REAL250004892979	0	31	-1.0	-58.33	295.65	2.91	-55.42
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)CC1	REAL250004892980	0	27	-1.0	-54.75	262.45	2.20	-52.55
C#CC1(S(=O)(=O)[N-]C(=O)CC2C=CCC2)CC1	REAL250004892981	0	31	-1.0	-53.05	279.90	3.65	-49.40
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(COC)=C2)CC1	REAL250004892982	0	34	-1.0	-58.22	316.77	3.26	-54.96
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(N2)SC=C3)CC1	REAL250004892983	0	28	-1.0	-52.63	285.31	2.36	-50.27
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(Cl)=CN2C)CC1	REAL250004892984	0	28	-1.0	-53.03	282.83	3.92	-49.11
C#CC1(S(=O)(=O)[N-]C(=O)C2C(C=C(C)C)C2(C)C)CC1	REAL250004892985	0	40	-1.0	-54.46	344.65	5.57	-48.89
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC(C)=C2)CC1	REAL250004892986	0	36	-1.0	-51.61	326.89	5.60	-46.01
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(OC)=C2)CC1	REAL250004892987	0	31	-1.0	-58.62	291.19	2.84	-55.78
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(OC)C=C2)CC1	REAL250004892988	0	34	-1.0	-52.09	313.59	3.43	-48.66
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3OCOC3=C2)CC1	REAL250004892989	0	30	-1.0	-53.94	287.72	2.22	-51.72
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004892990	0	28	-1.0	-49.62	282.50	3.94	-45.68
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)CC1	REAL250004892991	0	30	-1.0	-55.13	277.74	4.16	-50.97
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2C)CC1	REAL250004892992	0	33	-1.0	-55.66	299.11	4.83	-50.83
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C)=C2)CC1	REAL250004892993	0	33	-1.0	-57.76	304.51	4.87	-52.89
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(Cl)C=C2)CC1	REAL250004892994	0	30	-1.0	-48.93	300.82	4.65	-44.28
C#CC1(S(=O)(=O)[N-]C(=O)CCC2CCCC2)CC1	REAL250004892995	0	36	-1.0	-51.34	309.78	4.52	-46.82
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OCC)C=C2)CC1	REAL250004892996	0	34	-1.0	-54.08	312.97	3.79	-50.29
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)CC1	REAL250004892997	0	27	-1.0	-54.25	268.12	3.61	-50.64
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=C2)CC1	REAL250004892998	0	30	-1.0	-49.04	290.49	4.20	-44.84
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CS2)CC1	REAL250004892999	0	24	-1.0	-54.15	252.90	2.47	-51.68
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2F)CC1	REAL250004893000	0	27	-1.0	-53.32	272.65	3.67	-49.65
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)C(C)=C2)CC1	REAL250004893001	0	36	-1.0	-53.57	322.50	5.33	-48.24
C#CC1(S(=O)(=O)[N-]C(=O)CC2=C(C)N(C)N=C2C)CC1	REAL250004893002	0	36	-1.0	-56.14	325.97	2.92	-53.22
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=C2)CC1	REAL250004893003	0	30	-1.0	-55.05	281.64	1.68	-53.37
C#CC1(S(=O)(=O)[N-]C(=O)CCN2N=C(C)C=C2C)CC1	REAL250004893004	0	36	-1.0	-51.44	328.17	3.16	-48.28
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(CCC)=NN2)CC1	REAL250004893005	0	33	-1.0	-49.17	307.73	1.95	-47.22
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=N2)CC1	REAL250004893006	0	29	-1.0	-59.48	279.15	2.25	-57.23
C#CC1(S(=O)(=O)[N-]C(=O)C2=C3N=CC=CN3N=C2)CC1	REAL250004893007	0	29	-1.0	-68.42	285.41	2.39	-66.03
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC)C=C2)CC1	REAL250004893008	0	33	-1.0	-55.98	304.59	4.98	-51.00
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2C)CC1	REAL250004893009	0	33	-1.0	-55.23	299.15	4.84	-50.39
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2F)CC1	REAL250004893010	0	30	-1.0	-55.38	289.49	4.16	-51.22
C#CC1(S(=O)(=O)[N-]C(=O)COC2=CC=CC=C2C)CC1	REAL250004893011	0	34	-1.0	-55.03	313.08	4.63	-50.40
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2)CC1	REAL250004893012	0	30	-1.0	-57.15	283.11	4.21	-52.94
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(C)=C2)CC1	REAL250004893013	0	33	-1.0	-57.73	300.08	4.75	-52.98
C#CC1(S(=O)(=O)[N-]C(=O)CSC2=CC=NC=C2)CC1	REAL250004893014	0	30	-1.0	-49.98	297.72	2.82	-47.16
C#CC1(S(=O)(=O)[N-]C(=O)C(C)OC2=CC=CC=C2)CC1	REAL250004893015	0	34	-1.0	-55.53	310.63	4.51	-51.02
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(OC)=C2)CC1	REAL250004893016	0	34	-1.0	-54.39	313.59	3.43	-50.96
C#CC1(S(=O)(=O)[N-]C(=O)CCC2CCCCC2)CC1	REAL250004893017	0	39	-1.0	-51.01	326.27	5.11	-45.90
C#CC1(S(=O)(=O)[N-]C(=O)CCCC2=CC=CS2)CC1	REAL250004893018	0	33	-1.0	-51.80	317.20	4.81	-46.99
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(CC)S2)CC1	REAL250004893019	0	33	-1.0	-55.87	314.47	4.60	-51.27
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(CC)=C(C)S2)CC1	REAL250004893020	0	33	-1.0	-56.22	313.54	4.54	-51.68
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C)S2)CC1	REAL250004893021	0	29	-1.0	-52.94	286.80	1.90	-51.04
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)CC1	REAL250004893022	0	27	-1.0	-54.37	266.11	1.23	-53.14
C#CC1(S(=O)(=O)[N-]C(=O)CCN2C(=O)CCC2=O)CC1	REAL250004893023	0	33	-1.0	-61.56	310.82	1.58	-59.98
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)=O)S2)CC1	REAL250004893024	0	29	-1.0	-51.93	296.73	3.05	-48.88
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCN(C(N)=O)C2)CC1	REAL250004893025	0	36	-1.0	-58.17	313.96	-0.10	-58.27
C#CC1(S(=O)(=O)[N-]C(=O)C2CC=CCC2)CC1	REAL250004893026	0	31	-1.0	-51.82	278.07	3.58	-48.24
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=C2)CC1	REAL250004893027	0	30	-1.0	-55.18	284.36	3.03	-52.15
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2C)CC1	REAL250004893028	0	34	-1.0	-55.15	311.55	5.17	-49.98
C#CC1(S(=O)(=O)[N-]C(=O)COC2=CC=CC(C)=C2)CC1	REAL250004893029	0	34	-1.0	-55.02	314.40	4.60	-50.42
C#CC1(S(=O)(=O)[N-]C(=O)COC2=CC=C(F)C=C2)CC1	REAL250004893030	0	31	-1.0	-51.12	299.42	3.99	-47.13
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)S2)CC1	REAL250004893031	0	24	-1.0	-49.40	269.91	3.10	-46.30
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC(C)=C2)CC1	REAL250004893032	0	34	-1.0	-54.65	315.42	5.30	-49.35
C#CC1(S(=O)(=O)[N-]C(=O)C2CCN(C(C)=O)CC2)CC1	REAL250004893033	0	37	-1.0	-56.81	321.51	2.51	-54.30
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2C)CC1	REAL250004893034	0	33	-1.0	-52.63	300.86	4.62	-48.01
C#CC1(S(=O)(=O)[N-]C(=O)CN2C=CC=CC2=O)CC1	REAL250004893035	0	30	-1.0	-61.46	288.25	2.76	-58.70
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCCC3=C2)CC1	REAL250004893036	0	34	-1.0	-57.84	307.23	5.45	-52.39
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=C(C)ON=C2C)CC1	REAL250004893037	0	35	-1.0	-49.38	322.61	3.69	-45.69
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(COC)C=C2)CC1	REAL250004893038	0	34	-1.0	-56.03	316.77	3.28	-52.75
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)C=C2)CC1	REAL250004893039	0	31	-1.0	-55.14	296.19	0.32	-54.82
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2F)CC1	REAL250004893040	0	33	-1.0	-54.37	311.05	4.97	-49.40
C#CC1(S(=O)(=O)[N-]C(=O)CSCC#N)CC1	REAL250004893041	0	25	-1.0	-53.43	267.96	2.21	-51.22
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CC=C3O2)CC1	REAL250004893042	0	30	-1.0	-56.66	291.19	3.83	-52.83
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)C2=CC=CC=C2)CC1	REAL250004893043	0	36	-1.0	-50.97	318.93	5.34	-45.63
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)CC1	REAL250004893044	0	28	-1.0	-56.69	265.78	3.39	-53.30
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(CCC3)S2)CC1	REAL250004893045	0	31	-1.0	-56.44	298.77	4.49	-51.95
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(C)C=C2)CC1	REAL250004893046	0	34	-1.0	-54.59	315.41	5.32	-49.27
C#CC1(S(=O)(=O)[N-]C(=O)CNC(=O)OC)CC1	REAL250004893047	0	28	-1.0	-46.75	273.57	-1.76	-48.51
C#CC1(S(=O)(=O)[N-]C(=O)CCSCC)CC1	REAL250004893048	0	30	-1.0	-48.79	290.27	3.27	-45.52
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC)O2)CC1	REAL250004893049	0	30	-1.0	-56.15	287.52	3.04	-53.11
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(N)=O)=C2)CC1	REAL250004893050	0	31	-1.0	-66.75	296.21	0.32	-66.43
C#CC1(S(=O)(=O)[N-]C(=O)C2CCN(C)C(=O)C2)CC1	REAL250004893051	0	34	-1.0	-51.76	302.67	1.67	-50.09
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)C=C2)CC1	REAL250004893052	0	30	-1.0	-49.43	286.51	2.32	-47.11
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2COC)CC1	REAL250004893053	0	34	-1.0	-54.40	309.58	3.40	-51.00
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)N(C)N=C2)CC1	REAL250004893054	0	33	-1.0	-55.65	303.98	2.41	-53.24
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(CCC)N(C)N=C2)CC1	REAL250004893055	0	36	-1.0	-56.20	325.45	3.19	-53.01
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(CC)=NN2)CC1	REAL250004893056	0	30	-1.0	-49.52	286.21	1.17	-48.35
C#CC1(S(=O)(=O)[N-]C(=O)CCC2CCCO2)CC1	REAL250004893057	0	34	-1.0	-52.99	301.99	2.24	-50.75
C#CC1(S(=O)(=O)[N-]C(=O)C2COCCO2)CC1	REAL250004893058	0	29	-1.0	-52.66	269.19	0.42	-52.24
C#CC1(S(=O)(=O)[N-]C(=O)CN2C=C([N+](=O)[O-])C=N2)CC1	REAL250004893059	0	29	-1.0	-51.78	294.44	2.28	-49.50
C#CC1(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)CC1	REAL250004893060	0	29	-1.0	-48.94	278.19	2.83	-46.11
C#CC1(S(=O)(=O)[N-]C(=O)COC2CCCCC2)CC1	REAL250004893061	0	37	-1.0	-54.23	320.55	4.03	-50.20
C#CC1(S(=O)(=O)[N-]C(=O)CCOCC(F)(F)F)CC1	REAL250004893062	0	30	-1.0	-47.01	299.17	1.64	-45.37
C#CC1(S(=O)(=O)[N-]C(=O)CCCOCC)CC1	REAL250004893063	0	33	-1.0	-52.27	301.10	1.95	-50.32
C#CC1(S(=O)(=O)[N-]C(=O)CCOC(C)C)CC1	REAL250004893064	0	33	-1.0	-49.28	299.88	1.93	-47.35
C#CC1(S(=O)(=O)[N-]C(=O)CN(C)C(=O)OC)CC1	REAL250004893065	0	31	-1.0	-57.14	294.32	1.14	-56.00
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)NC2=O)CC1	REAL250004893066	0	30	-1.0	-55.13	289.90	-0.08	-55.21
C#CC1(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)CC1	REAL250004893067	0	28	-1.0	-60.88	267.06	1.98	-58.90
C#CC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2CCCC3)CC1	REAL250004893068	0	33	-1.0	-59.16	300.35	3.39	-55.77
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C([N+](=O)[O-])N2)CC1	REAL250004893069	0	27	-1.0	-44.59	278.65	2.76	-41.83
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NN2C)CC1	REAL250004893070	0	31	-1.0	-51.89	296.45	2.28	-49.61
C#CC1(S(=O)(=O)[N-]C(=O)COCC2CC2)CC1	REAL250004893071	0	31	-1.0	-54.05	290.32	2.95	-51.10
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(C)(C)C)=NN2)CC1	REAL250004893072	0	36	-1.0	-49.93	325.07	2.32	-47.61
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)CC1	REAL250004893073	0	30	-1.0	-56.55	283.11	4.22	-52.33
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CC=C3C=C2)CC1	REAL250004893074	0	33	-1.0	-57.76	307.80	5.81	-51.95
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCCC2)CC1	REAL250004893075	0	33	-1.0	-51.76	287.27	3.74	-48.02
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2OCC)CC1	REAL250004893076	0	34	-1.0	-62.44	310.89	4.86	-57.58
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2C)CC1	REAL250004893077	0	33	-1.0	-55.88	295.19	4.73	-51.15
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)CC1	REAL250004893078	0	27	-1.0	-50.37	274.07	3.07	-47.30
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)CCCC)CC1	REAL250004893079	0	38	-1.0	-50.80	321.89	5.23	-45.57
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(CC#N)=C2)CC1	REAL250004893080	0	31	-1.0	-61.08	303.91	4.71	-56.37
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=CC=CC=C32)CC1	REAL250004893081	0	33	-1.0	-60.59	303.16	5.75	-54.84
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)C2=CC=CC=C2)CC1	REAL250004893082	0	36	-1.0	-51.74	317.28	5.95	-45.79
C#CC1(S(=O)(=O)[N-]C(=O)CCCCCC)CC1	REAL250004893083	0	35	-1.0	-50.53	310.07	4.25	-46.28
C#CC1(S(=O)(=O)[N-]C(=O)CCNC(=O)OCC)CC1	REAL250004893084	0	34	-1.0	-53.41	317.57	-0.20	-53.61
C#CC1(S(=O)(=O)[N-]C(=O)CCNC(C)=O)CC1	REAL250004893085	0	30	-1.0	-58.14	284.87	-0.53	-58.67
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCCO2)CC1	REAL250004893086	0	31	-1.0	-56.71	280.10	2.09	-54.62
C#CC1(S(=O)(=O)[N-]C(=O)CSCCOC)CC1	REAL250004893087	0	31	-1.0	-50.33	302.28	1.54	-48.79
C#CC1(S(=O)(=O)[N-]C(=O)CCCC2CCCCC2)CC1	REAL250004893088	0	42	-1.0	-51.07	347.75	5.88	-45.19
C#CC1(S(=O)(=O)[N-]C(=O)C2CC2OCC)CC1	REAL250004893089	0	31	-1.0	-50.94	290.16	1.83	-49.11
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)CC1	REAL250004893090	0	28	-1.0	-46.83	268.10	2.14	-44.69
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2CC)CC1	REAL250004893091	0	31	-1.0	-46.59	286.90	2.83	-43.76
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C(C)C)CC1	REAL250004893092	0	34	-1.0	-48.44	311.08	3.39	-45.05
C#CC1(S(=O)(=O)[N-]C(=O)C(C)NC(C)=O)CC1	REAL250004893093	0	30	-1.0	-49.27	283.32	-0.35	-49.62
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)O2)CC1	REAL250004893094	0	27	-1.0	-56.28	266.04	2.26	-54.02
C#CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC=CC=C3)CC2)CC1	REAL250004893095	0	34	-1.0	-53.71	304.17	5.92	-47.79
C#CC1(S(=O)(=O)[N-]C(=O)CSCC=C)CC1	REAL250004893096	0	28	-1.0	-51.73	281.41	3.03	-48.70
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)CC1	REAL250004893097	0	27	-1.0	-55.97	262.01	2.08	-53.89
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=C2C)CC1	REAL250004893098	0	33	-1.0	-58.19	307.66	3.62	-54.57
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N2C)CC1	REAL250004893099	0	31	-1.0	-57.21	285.90	3.89	-53.32
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC([N+](=O)[O-])=CN2C)CC1	REAL250004893100	0	30	-1.0	-53.09	295.94	4.12	-48.97
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C([N+](=O)[O-])N2C)CC1	REAL250004893101	0	30	-1.0	-44.87	291.47	4.83	-40.04
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(COC)O2)CC1	REAL250004893102	0	31	-1.0	-56.66	299.70	1.32	-55.34
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2SC)CC1	REAL250004893103	0	31	-1.0	-58.41	297.43	4.50	-53.91
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC=C2C)CC1	REAL250004893104	0	30	-1.0	-51.72	284.11	4.23	-47.49
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3OCCC3=C2)CC1	REAL250004893105	0	32	-1.0	-55.10	297.60	3.39	-51.71
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=NN2)CC1	REAL250004893106	0	31	-1.0	-49.84	294.68	1.94	-47.90
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C)CC1	REAL250004893107	0	41	-1.0	-51.00	331.29	4.71	-46.29
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C(C)=C2)CC1	REAL250004893108	0	34	-1.0	-62.05	306.08	4.00	-58.05
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)CC1	REAL250004893109	0	30	-1.0	-51.00	286.24	3.05	-47.95
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CS2)CC1	REAL250004893110	0	30	-1.0	-50.41	295.71	4.03	-46.38
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(SC)C=C2)CC1	REAL250004893111	0	31	-1.0	-54.29	301.76	4.54	-49.75
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)ON=C2C)CC1	REAL250004893112	0	29	-1.0	-50.36	282.81	2.31	-48.05
C#CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=CC=C2)CC1	REAL250004893113	0	34	-1.0	-55.16	318.56	4.41	-50.75
C#CC1(S(=O)(=O)[N-]C(=O)COC2CCCC2)CC1	REAL250004893114	0	34	-1.0	-54.56	303.34	3.43	-51.13
C#CC1(S(=O)(=O)[N-]C(=O)C(C)NC(=O)CC)CC1	REAL250004893115	0	33	-1.0	-49.00	303.60	0.47	-48.53
C#CC1(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)CC1	REAL250004893116	0	30	-1.0	-50.51	286.48	2.11	-48.40
C#CC1(S(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O)CC1	REAL250004893117	0	31	-1.0	-66.63	301.83	-1.38	-68.01
C#CC1(S(=O)(=O)[N-]C(=O)CN(C)C(C)=O)CC1	REAL250004893118	0	30	-1.0	-51.31	280.15	1.13	-50.18
C#CC1(S(=O)(=O)[N-]C(=O)CCCNC(=O)C2CC2)CC1	REAL250004893119	0	37	-1.0	-52.53	337.19	1.85	-50.68
C#CC1(S(=O)(=O)[N-]C(=O)CSC(C)C)CC1	REAL250004893120	0	30	-1.0	-52.43	286.88	3.10	-49.33
C#CC1(S(=O)(=O)[N-]C(=O)CSCCCC)CC1	REAL250004893121	0	33	-1.0	-51.52	311.60	4.05	-47.47
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC=C2F)CC1	REAL250004893122	0	27	-1.0	-55.26	272.67	3.67	-51.59
C#CC1(S(=O)(=O)[N-]C(=O)COC2=NOC(C)=C2)CC1	REAL250004893123	0	30	-1.0	-55.81	292.84	0.87	-54.94
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC=C2OC)CC1	REAL250004893124	0	31	-1.0	-57.99	295.44	4.01	-53.98
C#CC1(S(=O)(=O)[N-]C(=O)CCN2C=CC=CC2=O)CC1	REAL250004893125	0	33	-1.0	-59.75	309.28	3.20	-56.55
C#CC1(S(=O)(=O)[N-]C(=O)CCCCNC(N)=O)CC1	REAL250004893126	0	35	-1.0	-58.57	320.80	-1.75	-60.32
C#CC1(S(=O)(=O)[N-]C(=O)CSC(C)(C)C)CC1	REAL250004893127	0	33	-1.0	-52.84	303.47	3.58	-49.26
C#CC1(S(=O)(=O)[N-]C(=O)CC2=C(C)ON=C2C)CC1	REAL250004893128	0	32	-1.0	-51.44	301.37	2.91	-48.53
C#CC1(S(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C)CC1	REAL250004893129	0	36	-1.0	-48.49	321.48	0.88	-47.61
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)ON=C2CC)CC1	REAL250004893130	0	32	-1.0	-50.81	304.30	3.05	-47.76
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)N(C3CC3)C2)CC1	REAL250004893131	0	35	-1.0	-55.75	313.22	2.65	-53.10
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)ON=C2C)CC1	REAL250004893132	0	35	-1.0	-51.54	324.52	3.68	-47.86
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=CNN=C32)CC1	REAL250004893133	0	30	-1.0	-73.52	288.35	2.33	-71.19
C#CC1(S(=O)(=O)[N-]C(=O)C2=C3NN=CC3=CC=C2)CC1	REAL250004893133	1	30	-1.0	-59.32	286.13	2.31	-57.01
C#CC1(S(=O)(=O)[N-]C(=O)C2CC2(Cl)Cl)CC1	REAL250004893134	0	24	-1.0	-47.12	264.73	2.99	-44.13
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CSC)O2)CC1	REAL250004893135	0	31	-1.0	-56.43	310.76	3.49	-52.94
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC)S2)CC1	REAL250004893136	0	30	-1.0	-54.98	296.20	4.05	-50.93
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(CC)C(C)=C2)CC1	REAL250004893137	0	37	-1.0	-61.95	327.89	4.88	-57.07
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2OC)CC1	REAL250004893138	0	34	-1.0	-62.34	310.43	4.61	-57.73
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2[N+](=O)[O-])CC1	REAL250004893139	0	29	-1.0	-68.09	286.18	4.60	-63.49
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC([N+](=O)[O-])=C2)CC1	REAL250004893140	0	29	-1.0	-54.80	289.90	4.20	-50.60
C#CC1(S(=O)(=O)[N-]C(=O)CCCCCCCC)CC1	REAL250004893141	0	41	-1.0	-50.83	353.07	5.82	-45.01
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2OC)CC1	REAL250004893142	0	31	-1.0	-61.89	289.04	3.94	-57.95
C#CC1(S(=O)(=O)[N-]C(=O)CCCCCCC)CC1	REAL250004893143	0	38	-1.0	-50.62	331.57	5.03	-45.59
C#CC1(S(=O)(=O)[N-]C(=O)CCCCCCCCC)CC1	REAL250004893144	0	44	-1.0	-50.85	374.57	6.60	-44.25
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC=CC=C2)CC1	REAL250004893145	0	36	-1.0	-53.84	316.70	5.04	-48.80
C#CC1(S(=O)(=O)[N-]C(=O)C(OC)C2=CC=CC=C2)CC1	REAL250004893146	0	34	-1.0	-56.21	316.22	4.18	-52.03
C#CC1(S(=O)(=O)[N-]C(=O)CCCC2=CC=CC=C2)CC1	REAL250004893147	0	36	-1.0	-52.24	326.98	5.72	-46.52
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(C)C)=NN2)CC1	REAL250004893148	0	33	-1.0	-49.63	305.05	1.71	-47.92
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=CC=CC3=N2)CC1	REAL250004893149	0	30	-1.0	-64.69	290.44	3.86	-60.83
C#CC1(S(=O)(=O)[N-]C(=O)CSCCC)CC1	REAL250004893150	0	30	-1.0	-51.81	290.10	3.27	-48.54
C#CC1(S(=O)(=O)[N-]C(=O)C=C(C)C2CC2)CC1	REAL250004893151	0	31	-1.0	-53.29	281.00	3.84	-49.45
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(OC)=C2)CC1	REAL250004893152	0	30	-1.0	-53.05	289.06	0.25	-52.80
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(Cl)=C2)CC1	REAL250004893153	0	26	-1.0	-47.92	273.74	2.18	-45.74
C#CC1(S(=O)(=O)[N-]C(=O)C2=CNC(C(N)=O)=C2)CC1	REAL250004893154	0	29	-1.0	-64.82	285.24	-1.95	-66.77
C#CC1(S(=O)(=O)[N-]C(=O)CN2C=CC([N+](=O)[O-])=N2)CC1	REAL250004893155	0	29	-1.0	-59.77	294.76	3.25	-56.52
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2OCO3)CC1	REAL250004893156	0	30	-1.0	-61.18	287.07	2.80	-58.38
C#CC1(S(=O)(=O)[N-]C(=O)C=C(C2CC2)C2CC2)CC1	REAL250004893157	0	35	-1.0	-53.67	308.52	5.13	-48.54
C#CC1(S(=O)(=O)[N-]C(=O)C=C(C)C2=CC=CC=C2)CC1	REAL250004893158	0	34	-1.0	-53.11	314.00	5.39	-47.72
C#CC1(S(=O)(=O)[N-]C(=O)C=C2CCCC2)CC1	REAL250004893159	0	31	-1.0	-54.46	278.79	3.71	-50.75
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NN2C)CC1	REAL250004893160	0	30	-1.0	-51.25	282.58	2.28	-48.97
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(OCC)=C2)CC1	REAL250004893161	0	34	-1.0	-58.39	313.04	3.77	-54.62
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CN(C)N=C2)CC1	REAL250004893162	0	33	-1.0	-53.06	308.30	2.72	-50.34
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)N=CS2)CC1	REAL250004893163	0	23	-1.0	-52.70	261.80	1.03	-51.67
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)C=CS2)CC1	REAL250004893164	0	33	-1.0	-54.94	309.50	4.38	-50.56
C#CC1(S(=O)(=O)[N-]C(=O)C(C)SCCCC)CC1	REAL250004893165	0	36	-1.0	-52.81	330.15	4.61	-48.20
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=NC=CS2)CC1	REAL250004893166	0	29	-1.0	-51.18	290.27	2.05	-49.13
C#CC1(S(=O)(=O)[N-]C(=O)CSCCC(C)C)CC1	REAL250004893167	0	36	-1.0	-51.39	329.17	4.56	-46.83
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)OCC)CC1	REAL250004893168	0	33	-1.0	-54.41	299.96	2.90	-51.51
C#CC1(S(=O)(=O)[N-]C(=O)C(C)OCC(C)C)CC1	REAL250004893169	0	36	-1.0	-54.62	320.48	3.55	-51.07
C#CC1(S(=O)(=O)[N-]C(=O)C=C(C)CCC)CC1	REAL250004893170	0	33	-1.0	-52.81	296.59	3.95	-48.86
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)S2)CC1	REAL250004893171	0	30	-1.0	-51.86	296.20	4.04	-47.82
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)C=CS2)CC1	REAL250004893172	0	30	-1.0	-54.19	290.27	3.82	-50.37
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(N)=O)=CS2)CC1	REAL250004893173	0	28	-1.0	-63.11	288.71	-0.77	-63.88
C#CC1(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)CC1	REAL250004893174	0	26	-1.0	-66.15	265.61	-1.75	-67.90
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2CCC3)CC1	REAL250004893175	0	34	-1.0	-58.58	304.20	5.39	-53.19
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C(C)C)CC1	REAL250004893176	0	36	-1.0	-56.79	325.71	3.11	-53.68
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CSC(CC)=N2)CC1	REAL250004893177	0	32	-1.0	-57.70	311.00	2.75	-54.95
C#CC1(S(=O)(=O)[N-]C(=O)C(C)OCC2CC2)CC1	REAL250004893178	0	34	-1.0	-54.58	310.30	3.67	-50.91
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)CC1	REAL250004893179	0	33	-1.0	-50.62	292.14	3.94	-46.68
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCCCC2C)CC1	REAL250004893180	0	39	-1.0	-51.99	314.32	4.62	-47.37
C#CC1(S(=O)(=O)[N-]C(=O)CC(C2CC2)C2CC2)CC1	REAL250004893181	0	37	-1.0	-50.53	322.51	5.37	-45.16
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(CC)S2)CC1	REAL250004893182	0	29	-1.0	-52.97	291.28	2.07	-50.90
C#CC1(S(=O)(=O)[N-]C(=O)COCCC=C)CC1	REAL250004893183	0	31	-1.0	-53.07	292.96	2.73	-50.34
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)NC2=O)CC1	REAL250004893184	0	30	-1.0	-69.19	285.90	1.38	-67.81
C#CC1(S(=O)(=O)[N-]C(=O)CCOCCOC)CC1	REAL250004893185	0	34	-1.0	-50.91	313.23	0.44	-50.47
C#CC1(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)CC1	REAL250004893186	0	28	-1.0	-47.57	264.61	-1.28	-48.85
C#CC1(S(=O)(=O)[N-]C(=O)C(C)OCCCC)CC1	REAL250004893187	0	36	-1.0	-53.94	321.87	3.64	-50.30
C#CC1(S(=O)(=O)[N-]C(=O)COCCC(C)C)CC1	REAL250004893188	0	36	-1.0	-53.17	319.22	3.46	-49.71
C#CC1(S(=O)(=O)[N-]C(=O)C(C)OCCC(C)C)CC1	REAL250004893189	0	39	-1.0	-54.01	339.20	4.19	-49.82
C#CC1(S(=O)(=O)[N-]C(=O)CCCCOC)CC1	REAL250004893190	0	33	-1.0	-50.15	300.75	1.76	-48.39
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C3CC3)=N2)CC1	REAL250004893191	0	30	-1.0	-58.87	299.22	2.60	-56.27
C#CC1(S(=O)(=O)[N-]C(=O)C(C)OCCC=C)CC1	REAL250004893192	0	34	-1.0	-53.68	313.18	3.42	-50.26
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)N(C)N=C2)CC1	REAL250004893193	0	34	-1.0	-55.83	311.39	3.06	-52.77
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3COCC3=C2)CC1	REAL250004893194	0	32	-1.0	-55.06	297.69	2.84	-52.22
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)S2)CC1	REAL250004893195	0	26	-1.0	-53.42	269.80	1.32	-52.10
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CSC=N2)CC1	REAL250004893196	0	27	-1.0	-57.24	280.44	1.83	-55.41
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(CC)S2)CC1	REAL250004893197	0	32	-1.0	-52.79	308.30	2.65	-50.14
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)C2CCCCC2)CC1	REAL250004893198	0	42	-1.0	-50.78	338.77	5.48	-45.30
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)CC1	REAL250004893199	0	27	-1.0	-50.43	260.63	1.70	-48.73
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)N=C2)CC1	REAL250004893200	0	30	-1.0	-49.51	293.60	-1.40	-50.91
C#CC1(S(=O)(=O)[N-]C(=O)C2(C(F)(F)F)CC2)CC1	REAL250004893201	0	27	-1.0	-48.61	269.69	3.22	-45.39
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)CC1	REAL250004893202	0	30	-1.0	-54.21	286.90	1.92	-52.29
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NN2CC)CC1	REAL250004893203	0	33	-1.0	-51.87	300.50	3.01	-48.86
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(C)=C2)CC1	REAL250004893204	0	33	-1.0	-52.83	305.49	4.79	-48.04
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCCCC2)CC1	REAL250004893205	0	36	-1.0	-52.15	297.01	4.15	-48.00
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C#N)C=C2)CC1	REAL250004893206	0	31	-1.0	-48.48	304.94	4.52	-43.96
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2F)CC1	REAL250004893207	0	27	-1.0	-59.12	272.55	3.66	-55.46
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCOCC2)CC1	REAL250004893208	0	34	-1.0	-50.86	291.10	1.64	-49.22
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(CC)N=C2C)CC1	REAL250004893209	0	36	-1.0	-57.30	329.59	3.10	-54.20
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCCC(C)C2)CC1	REAL250004893210	0	39	-1.0	-51.83	317.72	4.76	-47.07
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(F)F)C=C2)CC1	REAL250004893211	0	30	-1.0	-54.01	295.85	4.47	-49.54
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C(C)C)=N2)CC1	REAL250004893212	0	32	-1.0	-58.38	310.49	2.39	-55.99
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(Cl)=C2)CC1	REAL250004893213	0	30	-1.0	-50.38	300.82	4.64	-45.74
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)CCC)CC1	REAL250004893214	0	35	-1.0	-50.43	302.03	3.90	-46.53
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2=C(C)ON=C2C)CC1	REAL250004893215	0	35	-1.0	-51.74	312.96	3.25	-48.49
C#CC1(S(=O)(=O)[N-]C(=O)C(SCC)C(C)C)CC1	REAL250004893216	0	36	-1.0	-50.60	324.47	4.71	-45.89
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)CC(C)C)CC1	REAL250004893217	0	38	-1.0	-50.62	319.43	4.42	-46.20
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)CCCCCC)CC1	REAL250004893218	0	44	-1.0	-50.51	366.52	6.24	-44.27
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2F)CC1	REAL250004893219	0	30	-1.0	-60.71	287.66	4.27	-56.44
C#CC1(S(=O)(=O)[N-]C(=O)CCN2CCCC2=O)CC1	REAL250004893220	0	34	-1.0	-58.23	310.13	2.19	-56.04
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=CC=C2C)CC1	REAL250004893221	0	36	-1.0	-53.30	322.27	5.29	-48.01
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCOC2)CC1	REAL250004893222	0	31	-1.0	-49.95	277.26	1.29	-48.66
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSC=N2)CC1	REAL250004893223	0	23	-1.0	-57.65	247.42	0.36	-57.29
C#CC1(S(=O)(=O)[N-]C(=O)CC2CC3CCC2C3)CC1	REAL250004893224	0	37	-1.0	-53.12	308.76	4.68	-48.44
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CS2)CC1	REAL250004893225	0	31	-1.0	-56.34	298.51	4.53	-51.81
C#CC1(S(=O)(=O)[N-]C(=O)CCCN2C=CC=N2)CC1	REAL250004893226	0	33	-1.0	-57.90	307.98	2.90	-55.00
C#CC1(S(=O)(=O)[N-]C(=O)C(C)OCCOCC)CC1	REAL250004893227	0	37	-1.0	-56.53	334.12	2.32	-54.21
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)CC1	REAL250004893228	0	26	-1.0	-56.37	256.96	-1.24	-57.61
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(OC)C=CS2)CC1	REAL250004893229	0	28	-1.0	-62.64	281.10	2.67	-59.97
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=C(C)C=C2)CC1	REAL250004893230	0	36	-1.0	-53.35	322.40	5.32	-48.03
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(Cl)=C2)CC1	REAL250004893231	0	30	-1.0	-52.83	297.13	4.64	-48.19
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)CC1	REAL250004893232	0	33	-1.0	-53.50	286.46	3.53	-49.97
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN(C)C2=O)CC1	REAL250004893233	0	30	-1.0	-71.82	284.67	2.68	-69.14
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(F)F)=C2)CC1	REAL250004893234	0	30	-1.0	-56.19	293.87	4.40	-51.79
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC3=CC=CC=C32)CC1	REAL250004893235	0	34	-1.0	-54.35	303.89	5.41	-48.94
C#CC1(S(=O)(=O)[N-]C(=O)CCNC(=O)OC)CC1	REAL250004893236	0	31	-1.0	-53.50	295.71	-1.13	-54.63
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCN(C(C)=O)C2)CC1	REAL250004893237	0	37	-1.0	-58.92	320.02	2.41	-56.51
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2C)CC1	REAL250004893238	0	36	-1.0	-51.65	320.82	5.41	-46.24
C#CC1(S(=O)(=O)[N-]C(=O)CCCNC(=O)OC)CC1	REAL250004893239	0	34	-1.0	-51.32	317.20	-0.34	-51.66
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)CC1	REAL250004893240	0	34	-1.0	-52.21	299.96	4.35	-47.86
C#CC1(S(=O)(=O)[N-]C(=O)CCCC(C)(C)C)CC1	REAL250004893241	0	38	-1.0	-51.12	322.31	4.38	-46.74
C#CC1(S(=O)(=O)[N-]C(=O)CC(CC)C(C)C)CC1	REAL250004893242	0	38	-1.0	-51.18	307.55	3.97	-47.21
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C3CC3)S2)CC1	REAL250004893243	0	30	-1.0	-53.27	300.96	3.02	-50.25
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(C)=C2)CC1	REAL250004893244	0	30	-1.0	-50.86	288.39	4.24	-46.62
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(OC)N(C)N=C2C)CC1	REAL250004893245	0	34	-1.0	-58.15	321.31	0.57	-57.58
C#CC1(S(=O)(=O)[N-]C(=O)COCC2CCCO2)CC1	REAL250004893246	0	35	-1.0	-58.87	315.73	1.83	-57.04
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC3=CC=CC=C23)CC1	REAL250004893247	0	30	-1.0	-58.95	289.82	3.77	-55.18
C#CC1(S(=O)(=O)[N-]C(=O)C2COC3=CC=CC=C32)CC1	REAL250004893248	0	32	-1.0	-55.12	297.69	3.15	-51.97
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2CCOCC2)CC1	REAL250004893249	0	35	-1.0	-53.71	312.13	2.65	-51.06
C#CC1(S(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O)CC1	REAL250004893250	0	32	-1.0	-64.94	309.21	-0.53	-65.47
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C)CC1	REAL250004893251	0	30	-1.0	-55.74	284.23	1.81	-53.93
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(SC)O2)CC1	REAL250004893252	0	28	-1.0	-53.63	287.50	2.61	-51.02
C#CC1(S(=O)(=O)[N-]C(=O)C(C)CC2=CC=CC=C2)CC1	REAL250004893253	0	36	-1.0	-51.84	321.89	5.39	-46.45
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC)N=C2)CC1	REAL250004893254	0	30	-1.0	-54.49	287.62	2.09	-52.40
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(OC)N=C2)CC1	REAL250004893255	0	29	-1.0	-47.32	283.72	-1.78	-49.10
C#CC1(S(=O)(=O)[N-]C(=O)COCCCC)CC1	REAL250004893256	0	33	-1.0	-53.19	301.65	2.95	-50.24
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(Cl)N=C2)CC1	REAL250004893257	0	29	-1.0	-49.02	295.79	2.77	-46.25
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=NN=C3C=C2)CC1	REAL250004893258	0	29	-1.0	-47.86	282.70	4.83	-43.03
C#CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)NC)CCC2)CC1	REAL250004893259	0	34	-1.0	-50.91	304.68	1.13	-49.78
C#CC1(S(=O)(=O)[N-]C(=O)COC2CCCCC2C)CC1	REAL250004893260	0	40	-1.0	-55.70	338.28	4.78	-50.92
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCOCC2)CC1	REAL250004893261	0	34	-1.0	-50.30	294.99	1.98	-48.32
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CSC=N2)CC1	REAL250004893262	0	29	-1.0	-52.87	289.79	1.96	-50.91
C#CC1(S(=O)(=O)[N-]C(=O)C(C)CSC)CC1	REAL250004893263	0	30	-1.0	-49.03	287.22	2.93	-46.10
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC=C2F)CC1	REAL250004893264	0	33	-1.0	-52.83	306.06	4.66	-48.17
C#CC1(S(=O)(=O)[N-]C(=O)CCCC(=O)NCC)CC1	REAL250004893265	0	36	-1.0	-61.59	326.68	1.09	-60.50
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)C=C2C)CC1	REAL250004893266	0	34	-1.0	-53.71	307.13	3.48	-50.23
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C32)CC1	REAL250004893267	0	31	-1.0	-54.00	289.13	4.68	-49.32
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)CC1	REAL250004893268	0	36	-1.0	-52.87	300.55	4.08	-48.79
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)OC=N2)CC1	REAL250004893269	0	32	-1.0	-57.49	298.44	0.15	-57.34
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CN(C)N=C2C)CC1	REAL250004893270	0	36	-1.0	-53.14	329.01	3.27	-49.87
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CSC(C)=N2)CC1	REAL250004893271	0	32	-1.0	-53.41	311.73	2.66	-50.75
C#CC1(S(=O)(=O)[N-]C(=O)COC2CCOCC2)CC1	REAL250004893272	0	35	-1.0	-54.87	311.75	1.64	-53.23
C#CC1(S(=O)(=O)[N-]C(=O)CC(CC)CCCC)CC1	REAL250004893273	0	41	-1.0	-50.90	337.62	5.20	-45.70
C#CC1(S(=O)(=O)[N-]C(=O)COC2CCCC(C)C2)CC1	REAL250004893274	0	40	-1.0	-55.71	339.32	4.73	-50.98
C#CC1(S(=O)(=O)[N-]C(=O)C2CCSCC2)CC1	REAL250004893275	0	31	-1.0	-49.31	285.64	3.42	-45.89
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C(C)C)C=C2)CC1	REAL250004893276	0	33	-1.0	-62.10	305.59	2.57	-59.53
C#CC1(S(=O)(=O)[N-]C(=O)C(C)CC2CCCCC2)CC1	REAL250004893277	0	42	-1.0	-51.94	343.02	5.59	-46.35
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCC(C)CC2)CC1	REAL250004893278	0	39	-1.0	-51.81	317.73	4.77	-47.04
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)CC1	REAL250004893279	0	35	-1.0	-49.90	290.55	3.28	-46.62
C#CC1(S(=O)(=O)[N-]C(=O)COCC2=NC(C)=NO2)CC1	REAL250004893280	0	32	-1.0	-56.94	310.13	0.01	-56.93
C#CC1(S(=O)(=O)[N-]C(=O)C(C)CC2CCCC2)CC1	REAL250004893281	0	39	-1.0	-52.36	326.60	5.01	-47.35
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)CC2CCCC2)CC1	REAL250004893282	0	42	-1.0	-51.76	341.66	6.31	-45.45
C#CC1(S(=O)(=O)[N-]C(=O)CCC2CCCCO2)CC1	REAL250004893283	0	37	-1.0	-52.41	320.09	3.06	-49.35
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)OC2CCCC2)CC1	REAL250004893284	0	40	-1.0	-56.54	338.47	4.72	-51.82
C#CC1(S(=O)(=O)[N-]C(=O)C(C)OC2CCCCC2)CC1	REAL250004893285	0	40	-1.0	-54.79	337.53	4.67	-50.12
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)N=C2CC)CC1	REAL250004893286	0	34	-1.0	-47.76	308.73	2.78	-44.98
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)CCCCCC)CC1	REAL250004893287	0	44	-1.0	-50.39	363.70	6.78	-43.61
C#CC1(S(=O)(=O)[N-]C(=O)C(C)OC2CCCC2)CC1	REAL250004893288	0	37	-1.0	-55.06	320.40	4.05	-51.01
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)CC1	REAL250004893289	0	32	-1.0	-56.75	282.25	1.59	-55.16
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(OC)C=C(C)S2)CC1	REAL250004893290	0	31	-1.0	-63.59	302.89	3.47	-60.12
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)N(CC)N=N2)CC1	REAL250004893291	0	35	-1.0	-57.66	320.91	1.80	-55.86
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC(F)=C2)CC1	REAL250004893292	0	33	-1.0	-49.59	307.43	4.71	-44.88
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=N2)CC1	REAL250004893293	0	29	-1.0	-57.00	276.73	0.18	-56.82
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CS2)CC1	REAL250004893294	0	30	-1.0	-51.44	292.99	3.85	-47.59
C#CC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)CC1	REAL250004893295	0	35	-1.0	-51.34	300.81	3.60	-47.74
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(C=CO3)S2)CC1	REAL250004893296	0	27	-1.0	-55.44	280.41	2.79	-52.65
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC(C)=C2)CC1	REAL250004893297	0	36	-1.0	-53.34	322.41	5.30	-48.04
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CSC=C2)CC1	REAL250004893298	0	30	-1.0	-51.16	292.07	3.67	-47.49
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(OCC)=C2)CC1	REAL250004893299	0	33	-1.0	-53.01	310.92	1.18	-51.83
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)OC=N2)CC1	REAL250004893300	0	29	-1.0	-56.87	278.43	-0.47	-57.34
C#CC1(S(=O)(=O)[N-]C(=O)CCSCCCC)CC1	REAL250004893301	0	36	-1.0	-48.50	333.27	4.85	-43.65
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2CCCCC2)CC1	REAL250004893302	0	37	-1.0	-53.23	321.19	5.05	-48.18
C#CC1(S(=O)(=O)[N-]C(=O)CCCCSC)CC1	REAL250004893303	0	33	-1.0	-49.88	311.81	3.93	-45.95
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCOC2)CC1	REAL250004893304	0	31	-1.0	-50.95	278.43	1.17	-49.78
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(C)=O)=CS2)CC1	REAL250004893305	0	29	-1.0	-62.33	294.68	2.90	-59.43
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)CC1	REAL250004893306	0	36	-1.0	-52.94	300.56	4.10	-48.84
C#CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CC=CN3N=C2)CC1	REAL250004893307	0	30	-1.0	-62.34	288.59	3.21	-59.13
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCCCCC2)CC1	REAL250004893308	0	39	-1.0	-53.31	307.60	4.57	-48.74
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)CC1	REAL250004893309	0	30	-1.0	-54.41	284.92	3.33	-51.08
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(F)=C2)CC1	REAL250004893310	0	30	-1.0	-52.68	289.51	4.28	-48.40
C#CC1(S(=O)(=O)[N-]C(=O)CCC2CCC(C)O2)CC1	REAL250004893311	0	37	-1.0	-53.20	323.25	3.01	-50.19
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)CC)CC1	REAL250004893312	0	35	-1.0	-49.30	291.50	3.42	-45.88
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(CCC)S2)CC1	REAL250004893313	0	32	-1.0	-52.16	312.75	2.87	-49.29
C#CC1(S(=O)(=O)[N-]C(=O)C(C)CCCCCC)CC1	REAL250004893314	0	41	-1.0	-51.51	348.74	5.53	-45.98
C#CC1(S(=O)(=O)[N-]C(=O)CCC2CCOCC2)CC1	REAL250004893315	0	37	-1.0	-51.80	317.41	2.72	-49.08
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=C(C)O2)CC1	REAL250004893316	0	33	-1.0	-55.86	306.83	4.17	-51.69
C#CC1(S(=O)(=O)[N-]C(=O)CCCC2CCCC2)CC1	REAL250004893317	0	39	-1.0	-51.00	331.28	5.30	-45.70
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(C3CC3)=C2)CC1	REAL250004893318	0	34	-1.0	-63.25	315.83	3.19	-60.06
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)CC1	REAL250004893319	0	29	-1.0	-52.13	272.91	2.38	-49.75
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)CCCCC)CC1	REAL250004893320	0	41	-1.0	-50.35	345.02	5.46	-44.89
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)CC1	REAL250004893321	0	36	-1.0	-52.93	305.45	4.24	-48.69
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2F)CC1	REAL250004893322	0	30	-1.0	-60.27	287.65	4.28	-55.99
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2C)CC1	REAL250004893323	0	27	-1.0	-54.17	269.77	3.04	-51.13
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC(F)=CC=C2F)CC1	REAL250004893324	0	30	-1.0	-51.87	295.95	4.23	-47.64
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)S2)CC1	REAL250004893325	0	25	-1.0	-47.49	274.50	3.04	-44.45
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C)O2)CC1	REAL250004893326	0	30	-1.0	-56.84	283.94	2.91	-53.93
C#CC1(S(=O)(=O)[N-]C(=O)CCC2CCC2)CC1	REAL250004893327	0	33	-1.0	-51.19	293.81	3.99	-47.20
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC(N)=O)N=N2)CC1	REAL250004893328	0	30	-1.0	-66.68	298.14	-3.21	-69.89
C#CC1(S(=O)(=O)[N-]C(=O)CCCOCC=C)CC1	REAL250004893329	0	34	-1.0	-52.49	314.00	2.52	-49.97
C#CC1(S(=O)(=O)[N-]C(=O)C2CC2C2CCCCC2)CC1	REAL250004893330	0	40	-1.0	-53.88	338.06	5.80	-48.08
C#CC1(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)CC1	REAL250004893331	0	26	-1.0	-45.57	263.70	2.30	-43.27
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCCCCC2)CC1	REAL250004893332	0	39	-1.0	-52.09	315.20	4.77	-47.32
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CN(C)N=C2)CC1	REAL250004893333	0	33	-1.0	-55.98	305.82	2.46	-53.52
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CCCCC)CC1	REAL250004893334	0	41	-1.0	-52.52	343.23	5.17	-47.35
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)CC1	REAL250004893335	0	30	-1.0	-51.91	286.22	2.89	-49.02
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C)CC1	REAL250004893336	0	38	-1.0	-52.99	313.18	4.09	-48.90
C#CC1(S(=O)(=O)[N-]C(=O)CCC2CCCOC2)CC1	REAL250004893337	0	37	-1.0	-50.62	317.33	2.73	-47.89
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)CC1	REAL250004893338	0	29	-1.0	-58.08	273.58	2.26	-55.82
C#CC1(S(=O)(=O)[N-]C(=O)C2(CC)CCC2)CC1	REAL250004893339	0	33	-1.0	-54.33	287.81	3.44	-50.89
C#CC1(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)CC1	REAL250004893340	0	36	-1.0	-53.06	304.01	4.07	-48.99
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(F)C=C2F)CC1	REAL250004893341	0	30	-1.0	-53.66	292.93	4.30	-49.36
C#CC1(S(=O)(=O)[N-]C(=O)CCC2CCOC2)CC1	REAL250004893342	0	34	-1.0	-52.19	299.53	1.93	-50.26
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C#N)=CS2)CC1	REAL250004893343	0	25	-1.0	-51.21	273.83	2.85	-48.36
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(C)C)=NN2C)CC1	REAL250004893344	0	36	-1.0	-51.30	322.86	3.56	-47.74
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(C(C)C)=C2)CC1	REAL250004893345	0	36	-1.0	-62.89	324.99	2.93	-59.96
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(OC)=CS2)CC1	REAL250004893346	0	28	-1.0	-53.89	283.38	1.80	-52.09
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCN(C(C)=O)C2)CC1	REAL250004893347	0	37	-1.0	-60.53	324.24	2.19	-58.34
C#CC1(S(=O)(=O)[N-]C(=O)CCCCCC(C)C)CC1	REAL250004893348	0	41	-1.0	-50.62	349.14	5.54	-45.08
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=C(C)O2)CC1	REAL250004893349	0	33	-1.0	-51.34	308.15	3.87	-47.47
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(OC)=N2)CC1	REAL250004893350	0	30	-1.0	-56.37	289.73	0.16	-56.21
C#CC1(S(=O)(=O)[N-]C(=O)COC2CCOC2)CC1	REAL250004893351	0	32	-1.0	-53.03	294.07	0.81	-52.22
C#CC1(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)CC1	REAL250004893352	0	34	-1.0	-54.68	299.63	4.31	-50.37
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)CC1	REAL250004893353	0	27	-1.0	-46.61	264.06	2.60	-44.01
C#CC1(S(=O)(=O)[N-]C(=O)C2(CCOC)CCCC2)CC1	REAL250004893354	0	40	-1.0	-53.59	339.78	3.04	-50.55
C#CC1(S(=O)(=O)[N-]C(=O)C2(CCC)CC2)CC1	REAL250004893355	0	33	-1.0	-54.72	298.49	3.88	-50.84
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)(CC)CC)CC1	REAL250004893356	0	38	-1.0	-54.19	310.60	3.79	-50.40
C#CC1(S(=O)(=O)[N-]C(=O)C2(CCOC)CCC2)CC1	REAL250004893357	0	37	-1.0	-54.07	321.68	2.49	-51.58
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)CC1	REAL250004893358	0	28	-1.0	-60.82	270.87	3.06	-57.76
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=C2F)CC1	REAL250004893359	0	30	-1.0	-51.39	295.90	4.23	-47.16
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C(F)=C2)CC1	REAL250004893360	0	30	-1.0	-48.54	296.80	4.25	-44.29
C#CC1(S(=O)(=O)[N-]C(=O)CC2=C(F)C=CC=C2F)CC1	REAL250004893361	0	30	-1.0	-56.45	294.71	4.18	-52.27
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(F)=C2F)CC1	REAL250004893362	0	30	-1.0	-55.77	295.79	4.23	-51.54
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCCCO2)CC1	REAL250004893363	0	34	-1.0	-55.17	298.18	3.00	-52.17
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(OC)=C2)CC1	REAL250004893364	0	31	-1.0	-50.74	297.40	2.91	-47.83
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(Cl)=C2)CC1	REAL250004893365	0	30	-1.0	-52.68	299.83	4.71	-47.97
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)CC1	REAL250004893366	0	31	-1.0	-53.64	278.72	1.28	-52.36
C#CC1(S(=O)(=O)[N-]C(=O)C2(CC)COC2)CC1	REAL250004893367	0	31	-1.0	-52.95	279.28	1.05	-51.90
C#CC1(S(=O)(=O)[N-]C(=O)C2(CC(C)C)CCCC2)CC1	REAL250004893368	0	42	-1.0	-52.70	333.48	5.59	-47.11
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)COC)CC1	REAL250004893369	0	33	-1.0	-51.59	295.24	1.59	-50.00
C#CC1(S(=O)(=O)[N-]C(=O)C(CCCCC)C(C)C)CC1	REAL250004893370	0	44	-1.0	-51.16	359.64	6.58	-44.58
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C(C)C)CC1	REAL250004893371	0	33	-1.0	-51.72	302.35	3.32	-48.40
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)CC1	REAL250004893372	0	29	-1.0	-51.81	278.92	2.34	-49.47
C#CC1(S(=O)(=O)[N-]C(=O)C2(CCOCC)CCC2)CC1	REAL250004893373	0	40	-1.0	-54.55	343.53	3.45	-51.10
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)CC2)CC1	REAL250004893374	0	39	-1.0	-52.60	320.21	4.57	-48.03
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2CC)CC1	REAL250004893375	0	33	-1.0	-54.66	296.37	4.88	-49.78
C#CC1(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)CC1	REAL250004893376	0	31	-1.0	-51.28	283.13	-0.30	-51.58
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=NC(C)=NO2)CC1	REAL250004893377	0	31	-1.0	-47.80	297.06	0.53	-47.27
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)CC1	REAL250004893378	0	29	-1.0	-52.31	272.97	2.34	-49.97
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)OC)O2)CC1	REAL250004893379	0	30	-1.0	-50.58	301.08	2.27	-48.31
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=C(C)C=C2F)CC1	REAL250004893380	0	30	-1.0	-55.23	292.93	4.31	-50.92
C#CC1(S(=O)(=O)[N-]C(=O)C2CC2(C)CC)CC1	REAL250004893381	0	33	-1.0	-53.36	288.26	3.68	-49.68
C#CC1(S(=O)(=O)[N-]C(=O)C2CC23CCC3)CC1	REAL250004893382	0	31	-1.0	-53.71	281.90	3.86	-49.85
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(C)C)=N2)CC1	REAL250004893383	0	35	-1.0	-59.74	317.67	3.47	-56.27
C#CC1(S(=O)(=O)[N-]C(=O)CC(CC)CC)CC1	REAL250004893384	0	35	-1.0	-51.27	294.66	3.65	-47.62
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)CC1	REAL250004893385	0	26	-1.0	-48.31	263.10	1.82	-46.49
C#CC1(S(=O)(=O)[N-]C(=O)C2(CCC)CCC2)CC1	REAL250004893386	0	36	-1.0	-55.23	311.69	4.27	-50.96
C#CC1(S(=O)(=O)[N-]C(=O)C=C(CC)CC)CC1	REAL250004893387	0	33	-1.0	-52.51	293.84	3.87	-48.64
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C)=C2)CC1	REAL250004893388	0	29	-1.0	-53.10	278.13	2.40	-50.70
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)C(C)=C2)CC1	REAL250004893389	0	30	-1.0	-51.35	297.12	4.64	-46.71
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)CC1	REAL250004893390	0	36	-1.0	-51.57	307.81	4.36	-47.21
C#CC1(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)CC1	REAL250004893391	0	34	-1.0	-54.54	300.34	4.36	-50.18
C#CC1(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)CC1	REAL250004893392	0	33	-1.0	-54.75	289.92	3.50	-51.25
C#CC1(S(=O)(=O)[N-]C(=O)C2CCSC2)CC1	REAL250004893393	0	28	-1.0	-47.45	268.86	2.72	-44.73
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)CC1	REAL250004893394	0	29	-1.0	-54.22	279.48	2.34	-51.88
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)CC1	REAL250004893394	1	29	-1.0	-56.34	280.09	1.95	-54.39
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCSCC2)CC1	REAL250004893395	0	34	-1.0	-49.40	303.79	4.05	-45.35
C#CC1(S(=O)(=O)[N-]C(=O)CC(OCC)C(C)C)CC1	REAL250004893396	0	39	-1.0	-53.64	332.99	3.84	-49.80
C#CC1(S(=O)(=O)[N-]C(=O)CN2C=C(C3CC3)N=N2)CC1	REAL250004893397	0	33	-1.0	-58.61	310.01	2.35	-56.26
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)O2)CC1	REAL250004893398	0	30	-1.0	-57.40	285.66	2.87	-54.53
C#CC1(S(=O)(=O)[N-]C(=O)C(C)CC(=O)OC)CC1	REAL250004893399	0	32	-1.0	-48.64	295.88	2.44	-46.20
C#CC1(S(=O)(=O)[N-]C(=O)C(CC=C)CC=C)CC1	REAL250004893400	0	34	-1.0	-50.61	303.23	4.74	-45.87
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)S2)CC1	REAL250004893401	0	31	-1.0	-55.29	304.55	4.78	-50.51
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(CC)O2)CC1	REAL250004893402	0	34	-1.0	-56.78	302.29	3.17	-53.61
C#CC1(S(=O)(=O)[N-]C(=O)C2(CC)CCCC2)CC1	REAL250004893403	0	36	-1.0	-51.88	299.02	4.82	-47.06
C#CC1(S(=O)(=O)[N-]C(=O)C2(CC(C)C)CCC2)CC1	REAL250004893404	0	39	-1.0	-53.25	319.82	4.85	-48.40
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2F)CC1	REAL250004893405	0	30	-1.0	-61.46	286.55	4.23	-57.23
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2CC)CC1	REAL250004893406	0	32	-1.0	-57.91	291.73	2.97	-54.94
C#CC1(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)CC1	REAL250004893407	0	34	-1.0	-52.24	305.89	4.74	-47.50
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NN2CC)CC1	REAL250004893408	0	34	-1.0	-51.85	318.24	3.15	-48.70
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)CC1	REAL250004893409	0	29	-1.0	-58.63	278.99	2.28	-56.35
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)O2)CC1	REAL250004893410	0	30	-1.0	-54.34	286.75	3.08	-51.26
C#CC1(S(=O)(=O)[N-]C(=O)C(CCC)C(C)C)CC1	REAL250004893411	0	38	-1.0	-50.61	315.41	4.97	-45.64
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(F)C(C)=C2)CC1	REAL250004893412	0	33	-1.0	-51.42	308.67	4.87	-46.55
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN2C(C)C)CC1	REAL250004893413	0	34	-1.0	-57.24	306.30	4.89	-52.35
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(Cl)=CC=C2C)CC1	REAL250004893414	0	30	-1.0	-51.55	294.44	4.67	-46.88
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2OCC)CC1	REAL250004893415	0	33	-1.0	-60.19	308.57	2.27	-57.92
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2OC)CC1	REAL250004893416	0	30	-1.0	-59.53	286.72	1.35	-58.18
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OCC)N=C2)CC1	REAL250004893417	0	33	-1.0	-49.98	310.65	1.20	-48.78
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C(C)C)CC2)CC1	REAL250004893418	0	42	-1.0	-52.14	342.13	5.40	-46.74
C#CC1(S(=O)(=O)[N-]C(=O)CN(C)C(=O)C2CC2)CC1	REAL250004893419	0	34	-1.0	-60.36	312.41	2.72	-57.64
C#CC1(S(=O)(=O)[N-]C(=O)C(CCC)CCC)CC1	REAL250004893420	0	38	-1.0	-50.88	320.70	5.20	-45.68
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2Cl)CC1	REAL250004893421	0	30	-1.0	-56.61	292.95	4.59	-52.02
C#CC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCCC2)CC1	REAL250004893422	0	39	-1.0	-50.32	311.87	4.56	-45.76
C#CC1(S(=O)(=O)[N-]C(=O)C2SCCS2)CC1	REAL250004893423	0	26	-1.0	-54.18	269.18	2.94	-51.24
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)COC)CC1	REAL250004893424	0	33	-1.0	-49.60	296.11	1.55	-48.05
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2CCOCC2)CC1	REAL250004893425	0	37	-1.0	-50.88	311.50	2.44	-48.44
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)CC1	REAL250004893426	0	27	-1.0	-53.18	264.84	2.26	-50.92
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(F)C=CC(C)=C2F)CC1	REAL250004893427	0	30	-1.0	-64.61	296.05	4.07	-60.54
C#CC1(S(=O)(=O)[N-]C(=O)C2CSCCS2)CC1	REAL250004893428	0	29	-1.0	-51.98	287.90	3.19	-48.79
C#CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)OCC)CC2)CC1	REAL250004893429	0	33	-1.0	-52.95	314.88	3.21	-49.74
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)SC)CC1	REAL250004893430	0	30	-1.0	-52.83	284.64	2.92	-49.91
C#CC1(S(=O)(=O)[N-]C(=O)C2(CCOC)CC2)CC1	REAL250004893431	0	34	-1.0	-53.51	312.28	2.07	-51.44
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCC)N=N2)CC1	REAL250004893432	0	32	-1.0	-55.37	304.13	1.36	-54.01
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2C)CC1	REAL250004893433	0	30	-1.0	-49.29	284.14	4.23	-45.06
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)SC)CC1	REAL250004893434	0	30	-1.0	-53.16	283.95	3.08	-50.08
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C(C)C)S2)CC1	REAL250004893435	0	32	-1.0	-52.75	312.03	2.70	-50.05
C#CC1(S(=O)(=O)[N-]C(=O)COC2(C)CCC2)CC1	REAL250004893436	0	34	-1.0	-55.28	301.26	3.17	-52.11
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCCO2)CC1	REAL250004893437	0	31	-1.0	-55.40	278.31	2.41	-52.99
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)CC1	REAL250004893438	0	31	-1.0	-54.56	278.36	3.67	-50.89
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)O2)CC1	REAL250004893439	0	28	-1.0	-50.40	282.75	-1.70	-52.10
C#CC1(S(=O)(=O)[N-]C(=O)C2CCN(C(=O)CC)C2)CC1	REAL250004893440	0	37	-1.0	-57.63	328.16	2.50	-55.13
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)C)N=C2)CC1	REAL250004893441	0	35	-1.0	-52.52	316.78	3.60	-48.92
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCC(C)(C)CC2)CC1	REAL250004893442	0	42	-1.0	-51.85	337.89	5.26	-46.59
C#CC1(S(=O)(=O)[N-]C(=O)COC(C)CC)CC1	REAL250004893443	0	33	-1.0	-54.24	299.68	2.91	-51.33
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)C=C2C)CC1	REAL250004893444	0	30	-1.0	-49.56	294.47	4.68	-44.88
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCCCC2(C)C)CC1	REAL250004893445	0	42	-1.0	-52.40	330.63	4.99	-47.41
C#CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCCN3N=C2)CC1	REAL250004893446	0	34	-1.0	-56.60	305.12	2.84	-53.76
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)SC(C)=N2)CC1	REAL250004893447	0	29	-1.0	-58.00	286.41	1.83	-56.17
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)N=CS2)CC1	REAL250004893448	0	29	-1.0	-52.08	286.35	1.89	-50.19
C#CC1(S(=O)(=O)[N-]C(=O)C2CCOC(CCC)C2)CC1	REAL250004893449	0	40	-1.0	-51.71	340.75	3.63	-48.08
C#CC1(S(=O)(=O)[N-]C(=O)CCCC2=CSC=C2)CC1	REAL250004893450	0	33	-1.0	-51.47	316.96	4.64	-46.83
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(C)=O)=C2)CC1	REAL250004893451	0	32	-1.0	-66.24	302.95	3.95	-62.29
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)=O)C=C2)CC1	REAL250004893452	0	32	-1.0	-54.44	302.93	3.95	-50.49
C#CC1(S(=O)(=O)[N-]C(=O)CCCCCCC(C)=O)CC1	REAL250004893453	0	40	-1.0	-54.82	354.77	4.95	-49.87
C#CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)CC1	REAL250004893454	0	34	-1.0	-55.00	292.58	3.95	-51.05
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC=C2C)CC1	REAL250004893455	0	33	-1.0	-54.18	306.75	3.40	-50.78
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2[N+](=O)[O-])CC1	REAL250004893456	0	29	-1.0	-67.99	289.35	2.60	-65.39
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C3CC3)=C2)CC1	REAL250004893457	0	33	-1.0	-52.82	306.64	3.79	-49.03
C#CC1(S(=O)(=O)[N-]C(=O)[C@H](OC)C2=CC=CC=C2)CC1	REAL250004893458	0	34	-1.0	-56.25	316.23	4.18	-52.07
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCCS2)CC1	REAL250004893459	0	31	-1.0	-54.63	286.99	3.43	-51.20
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC2C)CC1	REAL250004893460	0	33	-1.0	-53.24	288.07	3.61	-49.63
C#CC1(S(=O)(=O)[N-]C(=O)CCCCC(C)CC)CC1	REAL250004893461	0	41	-1.0	-50.61	345.87	5.41	-45.20
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)ON=C2C)CC1	REAL250004893462	0	33	-1.0	-52.06	314.53	3.89	-48.17
C#CC1(S(=O)(=O)[N-]C(=O)COCCCOC)CC1	REAL250004893463	0	34	-1.0	-54.97	313.82	1.24	-53.73
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)CCCCC)CC1	REAL250004893464	0	41	-1.0	-50.59	343.38	6.01	-44.58
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=N2)CC1	REAL250004893465	0	26	-1.0	-55.49	274.41	2.06	-53.43
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)C(C)C2)CC1	REAL250004893466	0	35	-1.0	-50.91	308.59	3.45	-47.46
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C(F)F)C=C2)CC1	REAL250004893467	0	27	-1.0	-55.03	278.88	1.41	-53.62
C#CC1(S(=O)(=O)[N-]C(=O)CCCCOCCC=C)CC1	REAL250004893468	0	40	-1.0	-50.38	356.91	4.09	-46.29
C#CC1(S(=O)(=O)[N-]C(=O)COC(C)(C)C)CC1	REAL250004893469	0	33	-1.0	-54.56	292.96	2.49	-52.07
C#CC1(S(=O)(=O)[N-]C(=O)C(F)CC2=CC=CC=C2)CC1	REAL250004893470	0	33	-1.0	-51.13	311.99	4.95	-46.18
C#CC1(S(=O)(=O)[N-]C(=O)C(C)CCCOC)CC1	REAL250004893471	0	36	-1.0	-50.74	317.92	2.26	-48.48
C#CC1(S(=O)(=O)[N-]C(=O)CN(C)C2=CC=CC=C2)CC1	REAL250004893472	0	35	-1.0	-53.92	314.64	4.37	-49.55
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(SC)=C2)CC1	REAL250004893473	0	30	-1.0	-52.82	300.36	2.92	-49.90
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=C2OC)CC1	REAL250004893474	0	33	-1.0	-60.03	308.31	1.97	-58.06
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(=O)NC(C)=C2)CC1	REAL250004893475	0	30	-1.0	-59.70	288.13	1.02	-58.68
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC=CN=C2)CC1	REAL250004893476	0	35	-1.0	-51.75	311.78	3.25	-48.50
C#CC1(S(=O)(=O)[N-]C(=O)CC(CCC)CCC)CC1	REAL250004893477	0	41	-1.0	-51.55	341.55	5.27	-46.28
C#CC1(S(=O)(=O)[N-]C(=O)CCCC(F)(F)F)CC1	REAL250004893478	0	29	-1.0	-50.64	285.20	3.08	-47.56
C#CC1(S(=O)(=O)[N-]C(=O)C=C(CCC)CCC)CC1	REAL250004893479	0	39	-1.0	-52.71	336.84	5.42	-47.29
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)CC2C)CC1	REAL250004893480	0	35	-1.0	-52.18	307.89	3.29	-48.89
C#CC1(S(=O)(=O)[N-]C(=O)C=C2CCSCC2)CC1	REAL250004893481	0	32	-1.0	-50.56	295.10	3.92	-46.64
C#CC1(S(=O)(=O)[N-]C(=O)CCC(C)SC)CC1	REAL250004893482	0	33	-1.0	-52.24	306.55	3.69	-48.55
C#CCCCCC(=O)[N-]S(=O)(=O)C1(C#C)CC1	REAL250004893483	0	31	-1.0	-190.06	318.13	3.18	-186.88
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C)NC2=O)CC1	REAL250004893484	0	33	-1.0	-69.12	302.29	2.02	-67.10
C#CC1(S(=O)(=O)[N-]C(=O)C2(COC)CC2)CC1	REAL250004893485	0	31	-1.0	-55.85	280.13	2.19	-53.66
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)N=C2C)CC1	REAL250004893486	0	31	-1.0	-47.89	289.91	2.09	-45.80
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)CC1	REAL250004893487	0	26	-1.0	-52.61	256.82	-1.28	-53.89
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C)O2)CC1	REAL250004893488	0	29	-1.0	-53.43	278.81	-0.55	-53.98
C#CC1(S(=O)(=O)[N-]C(=O)CN2N=CN(C)C2=O)CC1	REAL250004893489	0	30	-1.0	-65.11	292.69	2.60	-62.51
C#CC1(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CC=C2C)CC1	REAL250004893490	0	36	-1.0	-53.27	318.18	5.16	-48.11
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2CC)CC1	REAL250004893491	0	33	-1.0	-56.05	305.73	2.53	-53.52
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C(C)C)N=C2)CC1	REAL250004893492	0	36	-1.0	-55.21	324.04	3.24	-51.97
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl)CC1	REAL250004893493	0	23	-1.0	-44.37	255.90	2.31	-42.06
C#CC1(S(=O)(=O)[N-]C(=O)CN(C)C(=O)COC)CC1	REAL250004893494	0	34	-1.0	-62.66	314.69	1.39	-61.27
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CN=C2)CC1	REAL250004893495	0	32	-1.0	-51.07	300.32	3.15	-47.92
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OCC)CC1	REAL250004893496	0	35	-1.0	-58.02	318.03	4.04	-53.98
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(OC)=C2F)CC1	REAL250004893497	0	31	-1.0	-63.65	295.54	2.90	-60.75
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)(C)C2)CC1	REAL250004893498	0	39	-1.0	-53.29	320.22	4.56	-48.73
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CC(F)=C2)CC1	REAL250004893499	0	32	-1.0	-48.24	306.73	3.22	-45.02
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CN=CN3C=C2)CC1	REAL250004893500	0	30	-1.0	-55.66	288.97	4.94	-50.72
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C[NH+]=CN3C=C2)CC1	REAL250004893500	1	31	0.0	-68.50	292.40	5.44	-63.06
C#CC1(S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC)CC1	REAL250004893501	0	31	-1.0	-47.80	294.13	-0.87	-48.67
C#CC1(S(=O)(=O)[N-]C(=O)C(C)=C2CCCC2)CC1	REAL250004893502	0	34	-1.0	-55.83	297.41	4.47	-51.36
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=C2)CC1	REAL250004893503	0	32	-1.0	-50.01	300.35	3.17	-46.84
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)CC1	REAL250004893504	0	32	-1.0	-54.25	299.66	3.16	-51.09
C#CCOCCC(=O)[N-]S(=O)(=O)C1(C#C)CC1	REAL250004893505	0	29	-1.0	-177.76	300.85	2.12	-175.64
C#CC1(S(=O)(=O)[N-]C(=O)CC(OCC)C(=C)C)CC1	REAL250004893506	0	37	-1.0	-53.44	331.99	3.85	-49.59
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C(CC)CC)CC1	REAL250004893507	0	38	-1.0	-51.50	310.73	4.08	-47.42
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=C(C)N(C)N=C2)CC1	REAL250004893508	0	36	-1.0	-53.30	326.60	3.15	-50.15
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCC(OC)CC2)CC1	REAL250004893509	0	40	-1.0	-52.41	334.30	3.52	-48.89
C#CC1(S(=O)(=O)[N-]C(=O)C2CCOC(C)C2)CC1	REAL250004893510	0	34	-1.0	-52.36	298.50	2.03	-50.33
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)CC1	REAL250004893511	0	33	-1.0	-52.57	288.64	3.64	-48.93
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=C(C)N(C)N=C2)CC1	REAL250004893512	0	34	-1.0	-57.82	315.84	2.92	-54.90
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(CC)O2)CC1	REAL250004893513	0	34	-1.0	-55.41	320.05	4.43	-50.98
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)CC1	REAL250004893514	0	27	-1.0	-50.37	269.13	2.14	-48.23
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(N(C)C)=C2)CC1	REAL250004893515	0	34	-1.0	-54.43	310.65	3.36	-51.07
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3N=CNC3=N2)CC1	REAL250004893516	0	29	-1.0	-59.38	283.12	2.32	-57.06
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3N=CN=C3N2)CC1	REAL250004893516	1	29	-1.0	-45.75	282.12	2.53	-43.22
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NNN=C3N=C2)CC1	REAL250004893517	0	28	-1.0	-48.29	276.59	0.10	-48.19
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)CC1	REAL250004893518	0	25	-1.0	-47.67	251.62	1.56	-46.11
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)C)S2)CC1	REAL250004893519	0	33	-1.0	-54.99	315.72	4.63	-50.36
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(CC)CC)CC1	REAL250004893520	0	35	-1.0	-53.44	294.67	3.32	-50.12
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N(C)C)C=N2)CC1	REAL250004893521	0	34	-1.0	-60.58	309.06	2.01	-58.57
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC(C)=C(C)N=C2C)CC1	REAL250004893522	0	34	-1.0	-56.43	307.45	1.49	-54.94
C#CC1(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)CC1	REAL250004893523	0	32	-1.0	-50.83	288.00	1.84	-48.99
C#CC1(S(=O)(=O)[N-]C(=O)C2=CCOCC2)CC1	REAL250004893524	0	29	-1.0	-53.97	268.78	1.33	-52.64
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(CC)C=C2)CC1	REAL250004893525	0	36	-1.0	-52.00	326.97	5.57	-46.43
C#CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)OC)CC2)CC1	REAL250004893526	0	30	-1.0	-51.11	286.84	2.84	-48.27
C#CC1(S(=O)(=O)[N-]C(=O)CCCC#CC)CC1	REAL250004893527	0	31	-1.0	-66.16	331.00	2.79	-63.37
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C3CC3)O2)CC1	REAL250004893528	0	33	-1.0	-53.92	310.27	1.05	-52.87
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)CC1	REAL250004893529	0	31	-1.0	-49.40	277.64	0.92	-48.48
C#CC1(S(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C)CC1	REAL250004893530	0	41	-1.0	-51.99	339.48	4.89	-47.10
C#CC1(S(=O)(=O)[N-]C(=O)C2C=CCCC2)CC1	REAL250004893531	0	31	-1.0	-52.48	277.71	3.59	-48.89
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCOC(C)(C)C2)CC1	REAL250004893532	0	40	-1.0	-50.33	329.73	3.13	-47.20
C#CC1(S(=O)(=O)[N-]C(=O)CNC(=O)C2=CC=CO2)CC1	REAL250004893533	0	31	-1.0	-50.85	302.65	-0.05	-50.90
C#CC1(S(=O)(=O)[N-]C(=O)CN2CCOCC2)CC1	REAL250004893534	0	33	-1.0	-50.82	290.56	-0.90	-51.72
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC)CC1	REAL250004893535	0	41	0.0	-37.13	324.28	4.24	-32.89
C#CC1(S(=O)(=O)[N-]C(=O)C2(OC)CCC2)CC1	REAL250004893536	0	31	-1.0	-52.01	279.45	1.22	-50.79
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC(C(N)=O)=C2)CC1	REAL250004893537	0	28	-1.0	-57.24	282.60	-1.71	-58.95
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(C#N)C3)C2)CC1	REAL250004893538	0	35	-1.0	-58.72	319.17	4.56	-54.16
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCOC(CC)C2)CC1	REAL250004893539	0	40	-1.0	-49.90	336.94	3.57	-46.33
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C=CNC3=N2)CC1	REAL250004893540	0	30	-1.0	-61.85	288.77	2.71	-59.14
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCCC2)CC1	REAL250004893541	0	39	-1.0	-49.10	302.06	4.87	-44.23
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSN=C2C)CC1	REAL250004893542	0	26	-1.0	-47.67	263.80	1.68	-45.99
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(=O)OC)=NO2)CC1	REAL250004893543	0	29	-1.0	-45.95	295.58	1.48	-44.47
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(CC)=C2)CC1	REAL250004893544	0	33	-1.0	-62.84	306.93	2.43	-60.41
C#CC1(S(=O)(=O)[N-]C(=O)C2COCCN2C)CC1	REAL250004893545	0	33	-1.0	-51.19	290.72	-1.17	-52.36
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)CC1	REAL250004893546	0	34	-1.0	-55.05	292.31	1.78	-53.27
C#CCCCCCC(=O)[N-]S(=O)(=O)C1(C#C)CC1	REAL250004893547	0	34	-1.0	-52.35	315.83	4.77	-47.58
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(C)CC(C)C2)CC1	REAL250004893548	0	39	-1.0	-53.01	320.88	4.64	-48.37
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)CC1	REAL250004893549	0	36	-1.0	-52.77	308.32	4.15	-48.62
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCC)N=C2)CC1	REAL250004893550	0	33	-1.0	-53.89	309.12	2.86	-51.03
C#CC1(S(=O)(=O)[N-]C(=O)CCC(C)OC)CC1	REAL250004893551	0	33	-1.0	-52.21	298.79	1.76	-50.45
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C2CC2)CC1	REAL250004893552	0	33	-1.0	-53.99	303.66	4.03	-49.96
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H](C)C2=CC=CC=C2)CC1	REAL250004893553	0	33	-1.0	-52.84	301.00	4.63	-48.21
C#CC1(S(=O)(=O)[N-]C(=O)[C@H](C)C2=CC=CC=C2)CC1	REAL250004893554	0	33	-1.0	-52.90	301.01	4.63	-48.27
C#CC1(S(=O)(=O)[N-]C(=O)C2CCOC(CC)C2)CC1	REAL250004893555	0	37	-1.0	-52.03	319.25	2.86	-49.17
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC(C)C)N=C2)CC1	REAL250004893556	0	36	-1.0	-53.68	324.45	3.66	-50.02
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C(C)CC)CC1	REAL250004893557	0	35	-1.0	-50.98	296.66	3.59	-47.39
C#CC1(S(=O)(=O)[N-]C(=O)CCCOC(C)C)CC1	REAL250004893558	0	36	-1.0	-52.42	321.37	2.69	-49.73
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)N2C)CC1	REAL250004893559	0	31	-1.0	-52.94	288.42	1.50	-51.44
C#CC1(S(=O)(=O)[N-]C(=O)C2(CC=C)CCC2)CC1	REAL250004893560	0	34	-1.0	-52.13	299.56	4.67	-47.46
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCOC3=C2)CC1	REAL250004893561	0	32	-1.0	-60.63	298.73	0.26	-60.37
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C3C2)CC1	REAL250004893562	0	34	-1.0	-52.60	306.41	5.19	-47.41
C#CC1(S(=O)(=O)[N-]C(=O)CC2(OC)CCC2)CC1	REAL250004893563	0	34	-1.0	-54.44	297.29	2.12	-52.32
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCOC2C)CC1	REAL250004893564	0	34	-1.0	-49.43	294.13	1.96	-47.47
C#CC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O)CC1	REAL250004893565	0	37	-1.0	-60.94	320.22	3.35	-57.59
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)CC1	REAL250004893566	0	32	-1.0	-54.25	299.66	3.16	-51.09
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(Cl)=CS2)CC1	REAL250004893567	0	24	-1.0	-51.01	269.76	2.98	-48.03
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=N2)CC1	REAL250004893568	0	31	-1.0	-51.65	294.66	2.96	-48.69
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)CC1	REAL250004893569	0	36	-1.0	-53.10	299.60	3.99	-49.11
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSC(Cl)=C2)CC1	REAL250004893570	0	24	-1.0	-51.82	269.90	3.02	-48.80
C#CC1(S(=O)(=O)[N-]C(=O)CCCCC2=NNN=C2)CC1	REAL250004893571	0	35	-1.0	-52.53	322.28	1.56	-50.97
C#CC1(S(=O)(=O)[N-]C(=O)CCCCC2=CNN=N2)CC1	REAL250004893571	1	35	-1.0	-56.78	322.37	1.63	-55.15
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(OC)CC2)CC1	REAL250004893572	0	37	-1.0	-50.55	318.70	2.68	-47.87
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(CC)CCCCC)CC1	REAL250004893573	0	44	-1.0	-53.11	359.16	5.64	-47.47
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CN(CC)N=C2)CC1	REAL250004893574	0	33	-1.0	-54.12	308.44	2.78	-51.34
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C(C)C)N=C2)CC1	REAL250004893575	0	33	-1.0	-54.54	306.28	2.60	-51.94
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC(C(N)=O)C2)CC1	REAL250004893576	0	37	-1.0	-64.01	315.45	0.19	-63.82
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2CC)CC1	REAL250004893577	0	36	-1.0	-53.10	319.81	5.28	-47.82
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H](C(C)=O)C2(C)C)CC1	REAL250004893578	0	38	-1.0	-58.04	325.82	4.02	-54.02
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2OC)CC1	REAL250004893579	0	34	-1.0	-62.11	310.42	4.61	-57.50
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)CC1	REAL250004893580	0	29	-1.0	-55.71	279.13	2.53	-53.18
C#CC1(S(=O)(=O)[N-]C(=O)C2CN(C(C)=O)C2)CC1	REAL250004893581	0	31	-1.0	-52.15	291.57	0.99	-51.16
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC(C)=C2)CC1	REAL250004893582	0	27	-1.0	-55.98	266.35	2.26	-53.72
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CCOC)CC1	REAL250004893583	0	34	-1.0	-52.14	316.75	1.13	-51.01
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C=C)CCOC)CC1	REAL250004893584	0	37	-1.0	-54.63	320.79	2.69	-51.94
C#CC1(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)CC1	REAL250004893585	0	27	-1.0	-58.77	263.17	0.58	-58.19
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](CC)CC2)CC1	REAL250004893586	0	39	-1.0	-52.33	325.32	4.94	-47.39
C#CC1(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)CC1	REAL250004893587	0	36	-1.0	-52.84	302.95	4.16	-48.68
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(CCOC)C=C2)CC1	REAL250004893588	0	34	-1.0	-60.50	320.54	1.11	-59.39
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(OC)=C2)CC1	REAL250004893589	0	31	-1.0	-59.80	289.30	-0.46	-60.26
C#CC1(S(=O)(=O)[N-]C(=O)C2COC(C)C2)CC1	REAL250004893590	0	31	-1.0	-49.13	278.98	1.22	-47.91
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC)CC1	REAL250004893591	0	30	-1.0	-50.90	278.51	2.44	-48.46
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC([N+](=O)[O-])=NN2C)CC1	REAL250004893592	0	29	-1.0	-44.03	291.14	3.39	-40.64
C#CC1(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)CC1	REAL250004893593	0	34	-1.0	-55.61	292.68	4.33	-51.28
C#CC1(S(=O)(=O)[N-]C(=O)CC2=COC=C2)CC1	REAL250004893594	0	27	-1.0	-52.47	264.82	2.09	-50.38
C#CC1(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)CC1	REAL250004893595	0	29	-1.0	-49.51	280.30	0.88	-48.63
C#CC1(S(=O)(=O)[N-]C(=O)C(OC)C(C)C)CC1	REAL250004893596	0	33	-1.0	-52.28	293.13	3.12	-49.16
C#CC1(S(=O)(=O)[N-]C(=O)C2CCN(C)C2=O)CC1	REAL250004893597	0	31	-1.0	-58.10	285.49	1.11	-56.99
C#CC1(S(=O)(=O)[N-]C(=O)C2(OC)CCCCC2)CC1	REAL250004893598	0	37	-1.0	-50.64	300.36	4.47	-46.17
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)CC1	REAL250004893599	0	36	-1.0	-53.57	302.96	3.98	-49.59
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O)CC1	REAL250004893600	0	37	-1.0	-56.23	312.57	3.54	-52.69
C#CC1(S(=O)(=O)[N-]C(=O)C2=C3C=NC=CN3N=C2)CC1	REAL250004893601	0	29	-1.0	-55.49	283.58	1.38	-54.11
C#CC1(S(=O)(=O)[N-]C(=O)CC2CC(OCC)C2)CC1	REAL250004893602	0	37	-1.0	-55.22	327.21	3.15	-52.07
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC[N@H+]2CCC)CC1	REAL250004893603	0	42	0.0	-40.79	340.93	4.84	-35.95
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC[N@@H+]2CCC)CC1	REAL250004893603	1	42	0.0	-40.75	340.94	4.85	-35.90
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCCN2CCC)CC1	REAL250004893603	1	41	-1.0	-54.61	339.34	2.77	-51.84
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)CC1	REAL250004893604	0	31	-1.0	-55.09	283.96	-0.75	-55.84
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NN2C)CC1	REAL250004893605	0	33	-1.0	-49.56	305.75	2.47	-47.09
C#CC1(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)CC1	REAL250004893606	0	30	-1.0	-51.57	273.26	3.03	-48.54
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC(CC)=N2)CC1	REAL250004893607	0	29	-1.0	-55.99	282.42	-0.53	-56.52
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC(OCC)=N2)CC1	REAL250004893608	0	30	-1.0	-54.36	293.73	-2.12	-56.48
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC(Cl)=C2)CC1	REAL250004893609	0	29	-1.0	-48.19	295.34	2.80	-45.39
C#CC1(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)CC1	REAL250004893610	0	34	-1.0	-53.41	296.22	4.27	-49.14
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2C#N)CC1	REAL250004893611	0	28	-1.0	-60.83	284.92	3.80	-57.03
C#CC1(S(=O)(=O)[N-]C(=O)CCCC(C)=O)CC1	REAL250004893612	0	31	-1.0	-59.86	290.16	2.61	-57.25
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O)CC1	REAL250004893613	0	37	-1.0	-63.08	323.44	3.52	-59.56
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCCC2C)CC1	REAL250004893614	0	36	-1.0	-52.22	308.15	4.34	-47.88
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC=C2)CC1	REAL250004893615	0	33	-1.0	-52.80	301.02	4.64	-48.16
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)CC1	REAL250004893616	0	25	-1.0	-52.60	252.54	1.45	-51.15
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(OCC)C=N2)CC1	REAL250004893617	0	32	-1.0	-51.33	306.38	-0.81	-52.14
C#CC1(S(=O)(=O)[N-]C(=O)CC2CC2(Cl)Cl)CC1	REAL250004893618	0	27	-1.0	-50.44	286.46	3.70	-46.74
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C)=N2)CC1	REAL250004893619	0	32	-1.0	-60.21	300.65	2.91	-57.30
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)CC1	REAL250004893620	0	30	-1.0	-53.96	274.10	3.13	-50.83
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=C2C)CC1	REAL250004893621	0	31	-1.0	-51.93	296.17	4.39	-47.54
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC(F)(F)C2)CC1	REAL250004893622	0	33	-1.0	-50.51	297.36	3.80	-46.71
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(C#N)=C2)CC1	REAL250004893623	0	31	-1.0	-53.80	301.67	4.42	-49.38
C#CC1(S(=O)(=O)[N-]C(=O)C2(COCC)CC2)CC1	REAL250004893624	0	34	-1.0	-55.68	303.61	3.22	-52.46
C#CC1(S(=O)(=O)[N-]C(=O)C2OC(C)CC2C)CC1	REAL250004893625	0	34	-1.0	-56.50	295.56	3.35	-53.15
C#CC1(S(=O)(=O)[N-]C(=O)COC2=CSC=C2)CC1	REAL250004893626	0	28	-1.0	-53.27	283.82	2.89	-50.38
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2CC)CC1	REAL250004893627	0	39	-1.0	-52.46	320.59	4.84	-47.62
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(CC)CCC)CC1	REAL250004893628	0	38	-1.0	-53.64	316.17	4.08	-49.56
C#CC1(S(=O)(=O)[N-]C(=O)C2CC[NH+](C3CC3)CC2)CC1	REAL250004893629	0	40	0.0	-58.41	330.03	4.72	-53.69
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)CC1	REAL250004893630	0	27	-1.0	-51.87	267.21	2.83	-49.04
C#CC1(S(=O)(=O)[N-]C(=O)C(C)CCCC)CC1	REAL250004893631	0	35	-1.0	-51.67	305.75	3.97	-47.70
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)CC1	REAL250004893632	0	26	-1.0	-46.34	255.66	0.30	-46.04
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=C2C)CC1	REAL250004893633	0	30	-1.0	-52.12	291.59	4.60	-47.52
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCOCC2)CC1	REAL250004893634	0	34	-1.0	-50.95	288.83	1.81	-49.14
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)OC)CC1	REAL250004893635	0	33	-1.0	-53.86	286.62	2.24	-51.62
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=CS2)CC1	REAL250004893636	0	23	-1.0	-53.79	248.15	0.49	-53.30
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC(C)=C(C)S2)CC1	REAL250004893637	0	29	-1.0	-58.47	288.51	1.83	-56.64
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C#N)=C2)CC1	REAL250004893638	0	28	-1.0	-45.70	283.17	2.74	-42.96
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCC(F)(F)C2)CC1	REAL250004893639	0	33	-1.0	-52.65	300.37	3.93	-48.72
C#CC1(S(=O)(=O)[N-]C(=O)CCCC2CCOCC2)CC1	REAL250004893640	0	40	-1.0	-51.07	338.91	3.49	-47.58
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)CC1	REAL250004893641	0	30	-1.0	-42.59	276.53	2.56	-40.03
C#CC1(S(=O)(=O)[N-]C(=O)C(OC)C2=CN(C)N=C2)CC1	REAL250004893642	0	34	-1.0	-58.02	319.94	1.92	-56.10
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(CC)OC)CC1	REAL250004893643	0	33	-1.0	-51.00	287.53	1.43	-49.57
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)C2)CC1	REAL250004893644	0	30	-1.0	-49.98	280.36	3.19	-46.79
C#CC1(S(=O)(=O)[N-]C(=O)CC2=C(C)SC(C)=N2)CC1	REAL250004893645	0	32	-1.0	-55.85	309.55	2.49	-53.36
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=NC(C)=CS2)CC1	REAL250004893646	0	32	-1.0	-51.65	312.07	2.64	-49.01
C#CC1(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)CC1	REAL250004893647	0	38	0.0	-43.71	310.09	3.91	-39.80
C#CC1(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C)CC1	REAL250004893647	1	37	-1.0	-49.19	303.87	1.52	-47.67
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)OC=C2)CC1	REAL250004893648	0	30	-1.0	-55.17	283.94	2.98	-52.19
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F)CC1	REAL250004893649	0	32	-1.0	-43.36	292.22	3.19	-40.17
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC(C3CCC3)=N2)CC1	REAL250004893650	0	33	-1.0	-56.41	307.15	0.77	-55.64
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCCOC2)CC1	REAL250004893651	0	34	-1.0	-52.75	294.90	2.00	-50.75
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CC=N2)CC1	REAL250004893652	0	31	-1.0	-52.54	294.47	1.29	-51.25
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)CC1	REAL250004893653	0	31	-1.0	-61.28	286.07	3.49	-57.79
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCOCC2)CC1	REAL250004893654	0	40	-1.0	-53.09	323.10	2.76	-50.33
C#CC1(S(=O)(=O)[N-]C(=O)C2CCOCC2C)CC1	REAL250004893655	0	34	-1.0	-49.48	287.27	1.96	-47.52
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3CCCC(C3)C2)CC1	REAL250004893656	0	40	-1.0	-53.94	320.72	5.06	-48.88
C#CC1(S(=O)(=O)[N-]C(=O)C2=NSC(C)=C2)CC1	REAL250004893657	0	26	-1.0	-56.61	268.64	1.70	-54.91
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)OC=C2)CC1	REAL250004893658	0	33	-1.0	-55.90	303.92	3.61	-52.29
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(CC)=C2)CC1	REAL250004893659	0	32	-1.0	-53.19	299.61	3.17	-50.02
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)N=C2)CC1	REAL250004893660	0	26	-1.0	-47.21	273.53	2.18	-45.03
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N(C)C)=C2)CC1	REAL250004893661	0	35	-1.0	-58.66	313.19	3.94	-54.72
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC(C3CC3)=N2)CC1	REAL250004893662	0	30	-1.0	-56.58	292.41	0.28	-56.30
C#CC1(S(=O)(=O)[N-]C(=O)C2(SC)CCC2)CC1	REAL250004893663	0	31	-1.0	-51.06	293.25	3.49	-47.57
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)=O)O2)CC1	REAL250004893664	0	29	-1.0	-49.92	289.84	2.12	-47.80
C#CC1(S(=O)(=O)[N-]C(=O)CN2C=CC(C)=CC2=O)CC1	REAL250004893665	0	33	-1.0	-61.81	309.71	3.42	-58.39
C#CC1(S(=O)(=O)[N-]C(=O)CCOCC(F)F)CC1	REAL250004893666	0	30	-1.0	-51.32	292.61	1.50	-49.82
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2C)CC1	REAL250004893667	0	35	-1.0	-48.36	310.91	3.44	-44.92
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCCC(OC)C2)CC1	REAL250004893668	0	40	-1.0	-55.17	334.29	3.52	-51.65
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=C(F)C=C32)CC1	REAL250004893669	0	31	-1.0	-51.78	295.56	4.75	-47.03
C#CC1(S(=O)(=O)[N-]C(=O)CCC(F)F)CC1	REAL250004893670	0	26	-1.0	-49.78	258.24	2.18	-47.60
C#CC1(S(=O)(=O)[N-]C(=O)CC2OCCCO2)CC1	REAL250004893671	0	32	-1.0	-53.17	289.39	1.48	-51.69
C#CC1(S(=O)(=O)[N-]C(=O)CC2OCCO2)CC1	REAL250004893672	0	29	-1.0	-53.67	271.19	0.58	-53.09
C#CC1(S(=O)(=O)[N-]C(=O)C(OC)C2CC2)CC1	REAL250004893673	0	31	-1.0	-53.08	286.35	2.87	-50.21
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)CC1	REAL250004893674	0	29	-1.0	-52.06	278.48	2.37	-49.69
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)CC1	REAL250004893675	0	29	-1.0	-47.79	274.13	2.53	-45.26
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C(C)(C)C)N=N2)CC1	REAL250004893676	0	35	-1.0	-56.34	321.23	1.68	-54.66
C#CC1(S(=O)(=O)[N-]C(=O)COC2CCC(C)CC2)CC1	REAL250004893677	0	40	-1.0	-55.78	339.31	4.72	-51.06
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C#N)N(C)N=C2)CC1	REAL250004893678	0	28	-1.0	-53.02	284.49	1.31	-51.71
C#CC1(S(=O)(=O)[N-]C(=O)C2(OC)CCCC2)CC1	REAL250004893679	0	34	-1.0	-52.52	293.67	1.96	-50.56
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)C=C2)CC1	REAL250004893680	0	32	-1.0	-60.14	302.76	4.36	-55.78
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=C(C)C=C2OC)CC1	REAL250004893681	0	33	-1.0	-65.14	306.50	2.68	-62.46
C#CC1(S(=O)(=O)[N-]C(=O)C(OC)C(C)CC)CC1	REAL250004893682	0	36	-1.0	-53.80	308.82	3.48	-50.32
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(OC)=N2)CC1	REAL250004893683	0	29	-1.0	-51.25	284.58	-1.73	-52.98
C#CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)CC1	REAL250004893684	0	31	-1.0	-50.88	278.42	1.17	-49.71
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)OC=C2)CC1	REAL250004893685	0	24	-1.0	-53.52	259.11	2.00	-51.52
C#CC1(S(=O)(=O)[N-]C(=O)C2(SC)CC2)CC1	REAL250004893686	0	28	-1.0	-51.38	279.09	3.00	-48.38
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2Cl)CC1	REAL250004893687	0	30	-1.0	-55.72	295.62	4.68	-51.04
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(OC)C=N2)CC1	REAL250004893688	0	33	-1.0	-57.29	307.11	1.78	-55.51
C#CC1(S(=O)(=O)[N-]C(=O)CCC(C)CC)CC1	REAL250004893689	0	35	-1.0	-51.02	302.87	3.86	-47.16
C#CC1(S(=O)(=O)[N-]C(=O)C2(OCC)CCCC2)CC1	REAL250004893690	0	37	-1.0	-52.66	315.34	2.94	-49.72
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(CC(N)=O)OC=C2)CC1	REAL250004893691	0	31	-1.0	-61.53	300.22	-0.96	-62.49
C#CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCC3=CO2)CC1	REAL250004893692	0	31	-1.0	-58.93	289.53	3.36	-55.57
C#CC1(S(=O)(=O)[N-]C(=O)C2=C3CCOCC3=CO2)CC1	REAL250004893693	0	32	-1.0	-57.62	296.07	1.46	-56.16
C#CC1(S(=O)(=O)[N-]C(=O)C2CCOC2CC)CC1	REAL250004893694	0	34	-1.0	-54.48	297.76	1.79	-52.69
C#CC1(S(=O)(=O)[N-]C(=O)COCC2=NC=C(C)O2)CC1	REAL250004893695	0	33	-1.0	-59.32	315.97	-0.05	-59.37
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2C)CC1	REAL250004893696	0	31	-1.0	-51.65	283.63	1.13	-50.52
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C(C)C)=N2)CC1	REAL250004893697	0	35	-1.0	-56.60	322.82	0.88	-55.72
C#CC1(S(=O)(=O)[N-]C(=O)CCCCC(C)(C)C)CC1	REAL250004893698	0	41	-1.0	-50.61	343.81	5.16	-45.45
C#CC1(S(=O)(=O)[N-]C(=O)CCCOC(C)(C)C)CC1	REAL250004893699	0	39	-1.0	-52.58	335.41	3.08	-49.50
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)CC1	REAL250004893700	0	33	-1.0	-52.74	291.09	3.53	-49.21
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C)=C2)CC1	REAL250004893701	0	27	-1.0	-55.72	274.72	3.21	-52.51
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C(C)=CO2)CC1	REAL250004893702	0	30	-1.0	-56.22	282.21	2.72	-53.50
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)CC1	REAL250004893703	0	34	-1.0	-54.31	311.99	5.49	-48.82
C#CC1(S(=O)(=O)[N-]C(=O)C(C2CCC2)C2CCC2)CC1	REAL250004893704	0	40	-1.0	-53.38	332.94	5.71	-47.67
C#CC1(S(=O)(=O)[N-]C(=O)COC(F)F)CC1	REAL250004893705	0	24	-1.0	-51.20	248.40	0.76	-50.44
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)C=CS2)CC1	REAL250004893706	0	24	-1.0	-53.58	266.61	2.96	-50.62
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C(C)C)=C2)CC1	REAL250004893707	0	36	-1.0	-54.77	326.62	4.45	-50.32
C#CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=NN2C)CC1	REAL250004893708	0	34	-1.0	-56.95	319.40	2.10	-54.85
C#CC1(S(=O)(=O)[N-]C(=O)C2(COC)CCC2)CC1	REAL250004893709	0	34	-1.0	-55.91	298.91	2.50	-53.41
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)N=C2C)CC1	REAL250004893710	0	29	-1.0	-46.98	289.82	2.77	-44.21
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC(CCC)=N2)CC1	REAL250004893711	0	32	-1.0	-55.66	303.92	0.25	-55.41
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC(CC3CC3)=N2)CC1	REAL250004893712	0	33	-1.0	-55.79	314.03	1.01	-54.78
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)CC1	REAL250004893713	0	26	-1.0	-53.81	260.45	-0.42	-54.23
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=[NH+]C=C3C=C2)CC1	REAL250004893714	0	31	0.0	-60.72	292.13	5.44	-55.28
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=NC=C3C=C2)CC1	REAL250004893714	1	30	-1.0	-50.70	288.71	4.93	-45.77
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2C)CC1	REAL250004893715	0	30	-1.0	-57.31	288.00	2.88	-54.43
C#CC1(S(=O)(=O)[N-]C(=O)C2(OC)CCOCC2)CC1	REAL250004893716	0	35	-1.0	-48.61	296.33	0.06	-48.55
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)C=CO2)CC1	REAL250004893717	0	33	-1.0	-57.32	302.92	3.40	-53.92
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CSC)CC1	REAL250004893718	0	33	-1.0	-49.64	304.29	3.39	-46.25
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2COC)CC1	REAL250004893719	0	34	-1.0	-58.87	317.90	0.85	-58.02
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(Cl)=C2)CC1	REAL250004893720	0	27	-1.0	-55.56	281.57	1.56	-54.00
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2(C)CCOCC2)CC1	REAL250004893721	0	38	-1.0	-54.25	321.72	2.81	-51.44
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCCN23)CC1	REAL250004893722	0	34	-1.0	-57.23	303.63	3.87	-53.36
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)CC1	REAL250004893723	0	34	-1.0	-51.82	294.46	3.93	-47.89
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC3CC3)N=N2)CC1	REAL250004893724	0	33	-1.0	-55.72	313.98	2.16	-53.56
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)SC=C2)CC1	REAL250004893725	0	27	-1.0	-53.95	269.82	3.13	-50.82
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C(C)C)C(C)=C2)CC1	REAL250004893726	0	36	-1.0	-63.71	327.09	3.23	-60.48
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=NN(C)N=C2)CC1	REAL250004893727	0	32	-1.0	-52.40	302.35	1.10	-51.30
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)CC(F)(F)F)CC1	REAL250004893728	0	32	-1.0	-44.84	294.85	4.02	-40.82
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)CC1	REAL250004893729	0	34	-1.0	-51.47	295.51	4.42	-47.05
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=CC=C2F)CC1	REAL250004893730	0	33	-1.0	-55.69	310.91	4.83	-50.86
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CC(C)=C2)CC1	REAL250004893731	0	35	-1.0	-50.93	321.77	3.80	-47.13
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CN=C2)CC1	REAL250004893732	0	31	-1.0	-48.81	295.11	2.94	-45.87
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C(C)C)O2)CC1	REAL250004893733	0	35	-1.0	-53.31	321.11	0.82	-52.49
C#CC1(S(=O)(=O)[N-]C(=O)C(CC(C)C)CC(C)C)CC1	REAL250004893734	0	44	-1.0	-52.48	357.37	5.70	-46.78
C#CC1(S(=O)(=O)[N-]C(=O)CCCC(=O)C2CC2)CC1	REAL250004893735	0	35	-1.0	-59.37	321.38	4.20	-55.17
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)CC1	REAL250004893736	0	36	-1.0	-53.59	303.25	4.03	-49.56
C#CC1(S(=O)(=O)[N-]C(=O)C2CC23CCSCC3)CC1	REAL250004893737	0	35	-1.0	-52.65	315.24	4.63	-48.02
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)N=CS2)CC1	REAL250004893738	0	32	-1.0	-52.73	306.18	2.51	-50.22
C#CC1(S(=O)(=O)[N-]C(=O)CSC(F)F)CC1	REAL250004893739	0	24	-1.0	-49.53	260.29	1.98	-47.55
C#CC1(S(=O)(=O)[N-]C(=O)CN2C=C(C(C)=O)N=N2)CC1	REAL250004893740	0	31	-1.0	-54.37	304.09	0.67	-53.70
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)CC1	REAL250004893741	0	36	-1.0	-53.30	318.13	4.69	-48.61
C#CC1(S(=O)(=O)[N-]C(=O)CCC2CCC(=O)N2)CC1	REAL250004893742	0	34	-1.0	-55.10	307.80	0.61	-54.49
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C(C)C2)CC1	REAL250004893743	0	39	-1.0	-52.69	324.27	4.78	-47.91
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCO[C@H]2C=C)CC1	REAL250004893744	0	32	-1.0	-53.40	291.54	1.76	-51.64
C#CC1(S(=O)(=O)[N-]C(=O)CCCC(C)C)CC1	REAL250004893745	0	35	-1.0	-50.99	306.13	3.98	-47.01
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC2CCC)CC1	REAL250004893746	0	39	-1.0	-54.27	329.47	5.12	-49.15
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)N(C)N=C2)CC1	REAL250004893747	0	27	-1.0	-51.80	279.84	1.56	-50.24
C#CC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-])CC1	REAL250004893748	0	34	-1.0	-53.61	307.45	3.18	-50.43
C#CC1(S(=O)(=O)[N-]C(=O)CCCC(=O)C(C)(C)C)CC1	REAL250004893749	0	40	-1.0	-58.97	347.65	4.44	-54.53
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C#N)=C2)CC1	REAL250004893750	0	25	-1.0	-50.71	273.50	2.95	-47.76
C#CC1(S(=O)(=O)[N-]C(=O)C2=NSC=C2)CC1	REAL250004893751	0	23	-1.0	-56.01	246.69	0.90	-55.11
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC2CC)CC1	REAL250004893752	0	36	-1.0	-53.85	307.96	4.33	-49.52
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1(C#C)CC1	REAL250004893753	0	29	-1.0	-55.78	284.66	2.61	-53.17
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)CC1	REAL250004893754	0	32	-1.0	-54.29	293.76	1.84	-52.45
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCC3=C2)CC1	REAL250004893755	0	31	-1.0	-64.98	289.41	2.05	-62.93
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)CC1	REAL250004893756	0	36	-1.0	-54.60	302.32	3.98	-50.62
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)NC(C#N)=C2)CC1	REAL250004893757	0	29	-1.0	-50.80	287.17	2.14	-48.66
C#CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCN3N=C2)CC1	REAL250004893758	0	31	-1.0	-58.23	289.83	2.03	-56.20
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F)CC1	REAL250004893759	0	32	-1.0	-58.28	287.53	2.93	-55.35
C#CC1(S(=O)(=O)[N-]C(=O)CSC2CC2)CC1	REAL250004893760	0	28	-1.0	-51.91	279.19	3.30	-48.61
C#CC1(S(=O)(=O)[N-]C(=O)C2(C(F)(F)F)CCC2)CC1	REAL250004893761	0	30	-1.0	-48.93	285.56	3.51	-45.42
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=NN(C)C=C2)CC1	REAL250004893762	0	33	-1.0	-56.28	308.31	2.63	-53.65
C#CC1(S(=O)(=O)[N-]C(=O)CC2=C(C)N(C)N=C2)CC1	REAL250004893763	0	33	-1.0	-54.98	305.41	2.37	-52.61
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=C(C#N)C=C2C)CC1	REAL250004893764	0	30	-1.0	-50.55	294.42	2.65	-47.90
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)CC1	REAL250004893765	0	31	-1.0	-53.56	288.26	4.18	-49.38
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC(OC)C2)CC1	REAL250004893766	0	37	-1.0	-51.37	312.16	2.48	-48.89
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(CC)N=C2)CC1	REAL250004893767	0	29	-1.0	-53.88	282.26	0.42	-53.46
C#CC1(S(=O)(=O)[N-]C(=O)CCNC(=O)NC)CC1	REAL250004893768	0	32	-1.0	-58.23	299.74	-1.88	-60.11
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)ON=C2C2CC2)CC1	REAL250004893769	0	33	-1.0	-52.01	314.39	3.90	-48.11
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC=C)CC1	REAL250004893770	0	33	-1.0	-52.30	293.67	3.44	-48.86
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C(C)(C)C)C=N2)CC1	REAL250004893771	0	35	-1.0	-65.29	320.33	3.66	-61.63
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)CC1	REAL250004893772	0	29	-1.0	-56.83	272.18	2.56	-54.27
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=NN2CC)CC1	REAL250004893773	0	29	-1.0	-46.82	277.48	1.15	-45.67
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(CC)N=C2C)CC1	REAL250004893774	0	32	-1.0	-54.54	300.84	0.97	-53.57
C#CC1(S(=O)(=O)[N-]C(=O)CCN2C=NC=CC2=O)CC1	REAL250004893775	0	32	-1.0	-55.57	304.26	2.92	-52.65
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C(C)=O)=C2)CC1	REAL250004893776	0	29	-1.0	-61.25	296.60	3.04	-58.21
C#CC1(S(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)CC1	REAL250004893777	0	31	-1.0	-52.09	284.80	3.79	-48.30
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2CC3)CC1	REAL250004893778	0	37	-1.0	-53.37	302.39	4.49	-48.88
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(C(C)C)C=C2)CC1	REAL250004893779	0	37	-1.0	-60.59	326.97	4.92	-55.67
C#CC1(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)CC1	REAL250004893780	0	28	-1.0	-59.08	272.07	2.73	-56.35
C#CC1(S(=O)(=O)[N-]C(=O)C(F)=CC2CCCCC2)CC1	REAL250004893781	0	37	-1.0	-50.42	326.05	5.08	-45.34
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CS2)CC1	REAL250004893782	0	27	-1.0	-54.52	274.52	3.14	-51.38
C#CC1(S(=O)(=O)[N-]C(=O)C(CCC)OC)CC1	REAL250004893783	0	33	-1.0	-54.18	295.19	2.55	-51.63
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)CC1	REAL250004893784	0	27	-1.0	-62.32	265.56	1.21	-61.11
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2Cl)CC1	REAL250004893785	0	26	-1.0	-58.16	270.09	2.11	-56.05
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)OC=N2)CC1	REAL250004893786	0	30	-1.0	-58.52	288.74	0.31	-58.21
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(F)C=CS2)CC1	REAL250004893787	0	24	-1.0	-58.41	257.99	2.53	-55.88
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C(C)COC)CC1	REAL250004893788	0	36	-1.0	-51.55	311.53	2.05	-49.50
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CCC)CC1	REAL250004893789	0	33	-1.0	-53.18	298.86	4.15	-49.03
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CS2)CC1	REAL250004893790	0	23	-1.0	-52.38	247.85	0.60	-51.78
C#CC1(S(=O)(=O)[N-]C(=O)C2=C3OCCCN3N=C2)CC1	REAL250004893791	0	32	-1.0	-62.50	297.73	0.77	-61.73
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(OC)C2CC2)CC1	REAL250004893792	0	34	-1.0	-55.70	293.86	3.26	-52.44
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2OC)CC1	REAL250004893793	0	37	-1.0	-54.83	317.30	3.61	-51.22
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=N2)CC1	REAL250004893794	0	29	-1.0	-56.72	278.94	-0.53	-57.25
C#CC1(S(=O)(=O)[N-]C(=O)CCN2N=CN(C)C2=O)CC1	REAL250004893795	0	33	-1.0	-61.31	313.72	3.09	-58.22
C#CC1(S(=O)(=O)[N-]C(=O)CCCC2CC2)CC1	REAL250004893796	0	33	-1.0	-50.97	298.68	4.26	-46.71
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=NC=CC=N2)CC1	REAL250004893797	0	31	-1.0	-56.15	295.46	2.13	-54.02
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CN=CC=C3O2)CC1	REAL250004893798	0	29	-1.0	-52.53	286.00	2.09	-50.44
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=CS2)CC1	REAL250004893799	0	29	-1.0	-49.78	290.24	2.16	-47.62
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C(C)C)N=N2)CC1	REAL250004893800	0	32	-1.0	-55.82	301.43	1.12	-54.70
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)CC1	REAL250004893801	0	36	-1.0	-49.09	300.97	4.19	-44.90
C#CC1(S(=O)(=O)[N-]C(=O)CN2CCCCC2=O)CC1	REAL250004893802	0	34	-1.0	-60.01	304.57	2.46	-57.55
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(CC)O2)CC1	REAL250004893803	0	32	-1.0	-53.15	300.29	0.22	-52.93
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)N=CO2)CC1	REAL250004893804	0	30	-1.0	-54.59	288.38	0.36	-54.23
C#CC1(S(=O)(=O)[N-]C(=O)C2(F)CCCCC2)CC1	REAL250004893805	0	33	-1.0	-51.52	291.00	3.65	-47.87
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=N2)CC1	REAL250004893806	0	27	-1.0	-55.23	278.51	1.93	-53.30
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=C(C)S2)CC1	REAL250004893807	0	33	-1.0	-50.73	317.59	4.82	-45.91
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCCC(=O)N2)CC1	REAL250004893808	0	34	-1.0	-56.21	301.72	0.77	-55.44
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCSC2)CC1	REAL250004893809	0	31	-1.0	-49.39	286.04	3.41	-45.98
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCOC3=C2)CC1	REAL250004893810	0	29	-1.0	-59.40	280.34	-0.85	-60.25
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1(C#C)CC1	REAL250004893811	0	32	-1.0	-55.42	309.26	5.20	-50.22
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)C)C=N2)CC1	REAL250004893812	0	35	-1.0	-57.60	317.94	3.51	-54.09
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)CC1	REAL250004893813	0	26	-1.0	-56.12	261.06	-0.27	-56.39
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)SC=N2)CC1	REAL250004893814	0	32	-1.0	-58.23	305.23	2.46	-55.77
C#CC1(S(=O)(=O)[N-]C(=O)[C@H](C)CC2=CC=CC=C2)CC1	REAL250004893815	0	36	-1.0	-51.81	321.85	5.39	-46.42
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)SN=C2C)CC1	REAL250004893816	0	29	-1.0	-49.92	289.53	2.27	-47.65
C#CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C2CC2)CC1	REAL250004893817	0	30	-1.0	-51.13	289.93	3.05	-48.08
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCF)N=C2)CC1	REAL250004893818	0	30	-1.0	-52.20	294.21	2.24	-49.96
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)OC)N2)CC1	REAL250004893819	0	31	-1.0	-49.64	305.25	1.69	-47.95
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)CC1	REAL250004893820	0	27	-1.0	-54.70	260.84	3.06	-51.64
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C2CC2)CC1	REAL250004893821	0	34	-1.0	-57.76	315.76	3.38	-54.38
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(CCC)O2)CC1	REAL250004893822	0	35	-1.0	-52.60	321.78	0.99	-51.61
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)N=C2)CC1	REAL250004893823	0	32	-1.0	-52.58	300.53	2.95	-49.63
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(C#C)CC1	REAL250004893824	0	31	-1.0	-50.79	287.98	3.44	-47.35
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CCOC)CC1	REAL250004893825	0	36	-1.0	-54.40	312.41	1.91	-52.49
C#CC1(S(=O)(=O)[N-]C(=O)CC2=NC=CC=C2OC)CC1	REAL250004893826	0	33	-1.0	-59.81	307.43	1.65	-58.16
C#CC1(S(=O)(=O)[N-]C(=O)C23CCC(F)(CC2)CC3)CC1	REAL250004893827	0	37	-1.0	-49.77	312.82	4.54	-45.23
C#CC1(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)CC1	REAL250004893828	0	28	-1.0	-49.49	264.25	0.45	-49.04
C#CC1(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)CC1	REAL250004893829	0	30	-1.0	-51.58	281.89	3.41	-48.17
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)N(C)C=C2)CC1	REAL250004893830	0	34	-1.0	-61.98	308.32	4.24	-57.74
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)CC1	REAL250004893831	0	33	-1.0	-53.10	288.04	3.59	-49.51
C#CC1(S(=O)(=O)[N-]C(=O)CN2C=C(Cl)C=N2)CC1	REAL250004893832	0	27	-1.0	-53.15	281.37	2.08	-51.07
C#CC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCCC2)CC1	REAL250004893833	0	33	-1.0	-57.10	297.62	3.96	-53.14
C#CC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)CC1	REAL250004893834	0	36	-1.0	-50.56	301.77	4.17	-46.39
C#CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=NC=C2)CC1	REAL250004893835	0	33	-1.0	-54.95	313.44	2.65	-52.30
C#CC1(S(=O)(=O)[N-]C(=O)CCCCCC#N)CC1	REAL250004893836	0	33	-1.0	-55.94	309.43	3.99	-51.95
C#CC1(S(=O)(=O)[N-]C(=O)CC2(C(F)(F)F)CC2)CC1	REAL250004893837	0	30	-1.0	-50.08	289.04	3.44	-46.64
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(OCC)C2)CC1	REAL250004893838	0	34	-1.0	-51.67	306.04	2.37	-49.30
C#CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=CN=C2)CC1	REAL250004893839	0	33	-1.0	-55.94	313.40	2.63	-53.31
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CN(C)N=C2)CC1	REAL250004893840	0	34	-1.0	-54.72	316.45	3.30	-51.42
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CN=C2)CC1	REAL250004893841	0	33	-1.0	-53.07	306.87	3.70	-49.37
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)NC2)CC1	REAL250004893842	0	34	-1.0	-50.76	300.92	0.38	-50.38
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C2CC2)CC1	REAL250004893843	0	32	-1.0	-48.74	298.83	3.82	-44.92
C#CC1(S(=O)(=O)[N-]C(=O)COCC2CCCC2)CC1	REAL250004893844	0	37	-1.0	-54.01	324.02	4.10	-49.91
C#CC1(S(=O)(=O)[N-]C(=O)CC2CC3CCC2O3)CC1	REAL250004893845	0	35	-1.0	-51.81	301.84	2.34	-49.47
C#CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CCC2)CC1	REAL250004893846	0	37	-1.0	-51.98	308.65	4.98	-47.00
C#CC1(S(=O)(=O)[N-]C(=O)C2=CCC(C)(C)CC2)CC1	REAL250004893847	0	37	-1.0	-55.24	313.41	4.69	-50.55
C#CC1(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)CC1	REAL250004893848	0	34	-1.0	-54.93	298.30	4.36	-50.57
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)CC1	REAL250004893849	0	28	-1.0	-56.71	274.22	1.15	-55.56
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CC1	REAL250004893850	0	32	-1.0	-56.92	282.24	1.59	-55.33
C#CC1(S(=O)(=O)[N-]C(=O)C(C)CC2=CN(C)N=C2)CC1	REAL250004893851	0	36	-1.0	-53.49	325.24	3.13	-50.36
C#CC1(S(=O)(=O)[N-]C(=O)CCCCC(C)C)CC1	REAL250004893852	0	38	-1.0	-50.54	327.64	4.76	-45.78
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)CC1	REAL250004893853	0	34	-1.0	-51.84	291.73	2.06	-49.78
C#CC1(S(=O)(=O)[N-]C(=O)C2(COC)CCCC2)CC1	REAL250004893854	0	37	-1.0	-55.75	318.22	3.08	-52.67
C#CC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)CC1	REAL250004893855	0	33	-1.0	-55.10	292.88	3.07	-52.03
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)CC1	REAL250004893856	0	33	-1.0	-52.48	291.21	3.75	-48.73
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C#N)C=N2)CC1	REAL250004893857	0	30	-1.0	-50.72	297.77	2.55	-48.17
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)CC(F)F)CC1	REAL250004893858	0	32	-1.0	-48.88	288.24	3.89	-44.99
C#CC1(S(=O)(=O)[N-]C(=O)COC(C)(C)CC)CC1	REAL250004893859	0	36	-1.0	-54.90	309.76	3.15	-51.75
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(C(C)(C)C)C2)CC1	REAL250004893860	0	39	-1.0	-52.97	324.58	4.67	-48.30
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2C)CC1	REAL250004893861	0	30	-1.0	-62.60	284.00	1.85	-60.75
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)C2=CN(C)N=C2)CC1	REAL250004893862	0	36	-1.0	-52.29	324.43	3.20	-49.09
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2=CC=CC=C2)CC1	REAL250004893863	0	34	-1.0	-54.31	312.00	5.49	-48.82
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(Cl)=C2)CC1	REAL250004893864	0	26	-1.0	-48.14	273.44	2.26	-45.88
C#CC1(S(=O)(=O)[N-]C(=O)C(CCC)CC(C)C)CC1	REAL250004893865	0	41	-1.0	-51.28	339.13	5.74	-45.54
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)CC(C)C)CC1	REAL250004893866	0	38	-1.0	-50.52	316.22	5.00	-45.52
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C(C)=O)S2)CC1	REAL250004893867	0	28	-1.0	-48.95	292.67	1.32	-47.63
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)CC2)CC1	REAL250004893868	0	35	-1.0	-47.97	302.12	3.08	-44.89
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCCC3=C2)CC1	REAL250004893869	0	34	-1.0	-63.21	307.37	2.84	-60.37
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=NN2C)CC1	REAL250004893870	0	30	-1.0	-50.62	279.02	2.36	-48.26
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)COC)CC1	REAL250004893871	0	36	-1.0	-49.71	308.87	2.15	-47.56
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(F)CC2)CC1	REAL250004893872	0	33	-1.0	-55.50	291.02	3.71	-51.79
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(CC)=N2)CC1	REAL250004893873	0	32	-1.0	-59.57	299.81	3.05	-56.52
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(C)=N2)CC1	REAL250004893874	0	32	-1.0	-60.29	296.20	2.80	-57.49
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=C(C)N=CS2)CC1	REAL250004893875	0	32	-1.0	-50.10	309.00	2.66	-47.44
C#CC1(S(=O)(=O)[N-]C(=O)CC2CC(F)(F)C2)CC1	REAL250004893876	0	30	-1.0	-49.76	285.23	3.38	-46.38
C#CC1(S(=O)(=O)[N-]C(=O)C(C)OC2=CC=CC=N2)CC1	REAL250004893877	0	33	-1.0	-57.85	310.33	2.25	-55.60
C#CC1(S(=O)(=O)[N-]C(=O)C2(CC=C)CCCC2)CC1	REAL250004893878	0	37	-1.0	-52.01	311.77	5.33	-46.68
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(OC)N(C)N=C2)CC1	REAL250004893879	0	31	-1.0	-56.79	298.53	0.54	-56.25
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)OC)C2)CC1	REAL250004893880	0	36	-1.0	-57.70	322.33	3.66	-54.04
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)N(CCC)C2)CC1	REAL250004893881	0	37	-1.0	-48.40	329.95	2.78	-45.62
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1	REAL250004893882	0	26	-1.0	-46.68	263.54	2.29	-44.39
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)CC1	REAL250004893883	0	32	-1.0	-53.16	282.57	3.89	-49.27
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(Cl)C=C2C)CC1	REAL250004893884	0	29	-1.0	-46.69	289.80	2.80	-43.89
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(CCC)NC=C2)CC1	REAL250004893885	0	34	-1.0	-60.73	309.19	3.37	-57.36
C#CC1(S(=O)(=O)[N-]C(=O)C(CC(C)C)OC)CC1	REAL250004893886	0	36	-1.0	-53.17	316.93	3.24	-49.93
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCOC)N=N2)CC1	REAL250004893887	0	33	-1.0	-53.93	316.30	-0.34	-54.27
C#CC1(S(=O)(=O)[N-]C(=O)C2SCCCS2)CC1	REAL250004893888	0	29	-1.0	-54.81	286.31	3.51	-51.30
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)CC1	REAL250004893889	0	34	-1.0	-52.09	293.38	4.34	-47.75
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2C)CC1	REAL250004893890	0	30	-1.0	-52.28	282.89	4.20	-48.08
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3NC=NC3=C2)CC1	REAL250004893891	0	30	-1.0	-63.76	287.34	3.18	-60.58
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)CC1	REAL250004893892	0	27	-1.0	-51.63	265.20	2.78	-48.85
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)N(C)C2)CC1	REAL250004893893	0	34	-1.0	-48.08	302.86	1.66	-46.42
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)N(CC)C2)CC1	REAL250004893894	0	37	-1.0	-47.78	324.22	2.66	-45.12
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)N2C=CC=N2)CC1	REAL250004893895	0	33	-1.0	-50.40	301.05	2.56	-47.84
C#CC1(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)CC1	REAL250004893896	0	28	-1.0	-52.84	269.54	3.20	-49.64
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2C)CC1	REAL250004893897	0	36	-1.0	-51.17	295.91	4.01	-47.16
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCC=C)N=N2)CC1	REAL250004893898	0	33	-1.0	-54.91	316.94	1.91	-53.00
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC(F)C2)CC1	REAL250004893899	0	33	-1.0	-51.98	291.01	3.71	-48.27
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)Cl)CC1	REAL250004893900	0	27	-1.0	-47.90	275.25	3.10	-44.80
C#CC1(S(=O)(=O)[N-]C(=O)C2(CC=C)CCOCC2)CC1	REAL250004893901	0	38	-1.0	-49.48	316.00	3.34	-46.14
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(=C)C)CC1	REAL250004893902	0	33	-1.0	-50.92	291.03	3.26	-47.66
C#CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2COC)CC1	REAL250004893903	0	30	-1.0	-52.09	291.83	0.51	-51.58
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)=C(C)C2)CC1	REAL250004893904	0	37	-1.0	-52.81	315.72	4.75	-48.06
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)CC1	REAL250004893905	0	34	-1.0	-52.85	299.67	4.28	-48.57
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(OC)=CC=N2)CC1	REAL250004893906	0	30	-1.0	-59.52	287.28	0.97	-58.55
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(CC)C=C2)CC1	REAL250004893907	0	30	-1.0	-62.75	286.87	2.06	-60.69
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)CC1	REAL250004893908	0	34	-1.0	-53.71	302.98	4.42	-49.29
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)CC1	REAL250004893909	0	29	-1.0	-48.91	271.16	2.13	-46.78
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN3CCCCC3=C2)CC1	REAL250004893910	0	35	-1.0	-63.35	312.66	4.71	-58.64
C#CC1(S(=O)(=O)[N-]C(=O)CC2(COC)CC2)CC1	REAL250004893911	0	34	-1.0	-53.39	306.85	2.34	-51.05
C#CC1(S(=O)(=O)[N-]C(=O)CC2(C)CC2(F)Cl)CC1	REAL250004893912	0	30	-1.0	-45.59	295.35	3.68	-41.91
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC(C)C)CC1	REAL250004893913	0	36	-1.0	-50.50	311.37	4.30	-46.20
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=NC(C)=N2)CC1	REAL250004893914	0	34	-1.0	-52.25	316.50	2.92	-49.33
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2C2CC2)CC1	REAL250004893915	0	40	-1.0	-51.96	331.68	5.59	-46.37
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCOCC3=C2)CC1	REAL250004893916	0	32	-1.0	-61.60	298.28	0.44	-61.16
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)CCC=C(C)C)CC1	REAL250004893917	0	42	-1.0	-50.33	353.82	5.88	-44.45
C#CC1(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)CC1	REAL250004893918	0	30	-1.0	-60.93	286.11	1.90	-59.03
C#CC1(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)CC1	REAL250004893919	0	30	-1.0	-54.81	273.89	3.32	-51.49
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC=C)N=N2)CC1	REAL250004893920	0	30	-1.0	-55.67	295.43	1.15	-54.52
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CCC3)N=N2)CC1	REAL250004893921	0	33	-1.0	-55.60	306.55	1.72	-53.88
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)(C)C)CC1	REAL250004893922	0	39	-1.0	-53.54	333.98	5.09	-48.45
C#CC1(S(=O)(=O)[N-]C(=O)C23CC(C(=O)OC)(C2)C3)CC1	REAL250004893923	0	34	-1.0	-51.77	317.65	3.69	-48.08
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C(C)C)N=C2C)CC1	REAL250004893924	0	36	-1.0	-55.81	324.38	3.18	-52.63
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C3CC3)=C2)CC1	REAL250004893925	0	34	-1.0	-57.33	310.90	5.64	-51.69
C#CC1(S(=O)(=O)[N-]C(=O)CN2N=C(C)N(C)C2=O)CC1	REAL250004893926	0	33	-1.0	-65.77	313.70	2.44	-63.33
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)O2)CC1	REAL250004893927	0	28	-1.0	-52.91	277.11	1.92	-50.99
C#CC1(S(=O)(=O)[N-]C(=O)CCC2CCCCCC2)CC1	REAL250004893928	0	42	-1.0	-50.96	337.44	5.52	-45.44
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N(C)C)C=N2)CC1	REAL250004893929	0	33	-1.0	-58.15	306.93	1.26	-56.89
C#CC1(S(=O)(=O)[N-]C(=O)CCCCC#N)CC1	REAL250004893930	0	30	-1.0	-51.19	287.93	3.21	-47.98
C#CC1(S(=O)(=O)[N-]C(=O)C(C)=CC2=CC=NC=C2)CC1	REAL250004893931	0	33	-1.0	-52.61	303.85	3.57	-49.04
C#CC1(S(=O)(=O)[N-]C(=O)C(C)=CC2=CC=CC=N2)CC1	REAL250004893932	0	33	-1.0	-56.61	305.49	4.62	-51.99
C#CC1(S(=O)(=O)[N-]C(=O)C(C)=CC2=CC=CN=C2)CC1	REAL250004893933	0	33	-1.0	-53.99	303.51	3.53	-50.46
C#CC1(S(=O)(=O)[N-]C(=O)C(C)=CC2=CC=CO2)CC1	REAL250004893934	0	31	-1.0	-55.03	291.00	3.76	-51.27
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)CC1	REAL250004893935	0	36	-1.0	-52.35	307.08	4.29	-48.06
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)NC=C2)CC1	REAL250004893936	0	34	-1.0	-61.05	307.78	3.18	-57.87
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2CCCCCC2)CC1	REAL250004893937	0	40	-1.0	-53.10	333.12	5.46	-47.64
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)CC1	REAL250004893938	0	34	-1.0	-53.99	304.31	4.67	-49.32
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)CC1	REAL250004893939	0	35	-1.0	-53.11	297.36	4.41	-48.70
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)N2C=CN=C2)CC1	REAL250004893940	0	33	-1.0	-46.48	301.65	4.04	-42.44
C#CC1(S(=O)(=O)[N-]C(=O)CC2=NN(CC)C=C2)CC1	REAL250004893941	0	33	-1.0	-61.17	307.65	2.76	-58.41
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2SC)CC1	REAL250004893942	0	30	-1.0	-61.36	292.40	2.57	-58.79
C#CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)CC1	REAL250004893943	0	29	-1.0	-50.66	270.82	1.19	-49.47
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(SC)=N2)CC1	REAL250004893944	0	30	-1.0	-56.12	301.03	2.81	-53.31
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O)CC1	REAL250004893945	0	36	-1.0	-60.39	320.20	0.91	-59.48
C#CC1(S(=O)(=O)[N-]C(=O)C2CC2C2CCCC2)CC1	REAL250004893946	0	37	-1.0	-54.40	320.38	5.20	-49.20
C#CC1(S(=O)(=O)[N-]C(=O)CC(OC)C(F)(F)F)CC1	REAL250004893947	0	30	-1.0	-46.80	292.08	1.98	-44.82
C#CC1(S(=O)(=O)[N-]C(=O)CC2(CSC)CC2)CC1	REAL250004893948	0	34	-1.0	-51.79	316.18	4.24	-47.55
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CCC)CC1	REAL250004893949	0	35	-1.0	-52.84	300.23	3.60	-49.24
C#CC1(S(=O)(=O)[N-]C(=O)CN2C=NC(C(N)=O)=N2)CC1	REAL250004893950	0	30	-1.0	-63.32	296.91	-1.03	-64.35
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C(C)(C)C)N=N2)CC1	REAL250004893951	0	34	-1.0	-56.70	317.12	1.18	-55.52
C#CC1(S(=O)(=O)[N-]C(=O)CC2(C#N)CCCCC2)CC1	REAL250004893952	0	37	-1.0	-56.58	316.77	4.04	-52.54
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC(F)(F)F)CC1	REAL250004893953	0	32	-1.0	-45.97	292.17	3.23	-42.74
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=NN2C)CC1	REAL250004893954	0	34	-1.0	-52.57	308.94	3.78	-48.79
C#CC1(S(=O)(=O)[N-]C(=O)C23CC2COC3(C)C)CC1	REAL250004893955	0	35	-1.0	-52.78	299.50	2.82	-49.96
C#CC1(S(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C)CC1	REAL250004893956	0	36	-1.0	-53.53	307.66	4.05	-49.48
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)N=N2)CC1	REAL250004893957	0	30	-1.0	-59.91	294.74	1.20	-58.71
C#CC1(S(=O)(=O)[N-]C(=O)C(CC(=C)C)NC(C)=O)CC1	REAL250004893958	0	37	-1.0	-48.67	326.58	1.38	-47.29
C#CC1(S(=O)(=O)[N-]C(=O)CN2C=C(C3CC3)C=N2)CC1	REAL250004893959	0	34	-1.0	-56.45	315.61	3.69	-52.76
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3(F)F)C2)CC1	REAL250004893960	0	31	-1.0	-53.20	296.72	4.00	-49.20
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)CC1	REAL250004893961	0	31	-1.0	-52.47	278.35	3.76	-48.71
C#CC1(S(=O)(=O)[N-]C(=O)C=C(C)C2=CC=CO2)CC1	REAL250004893962	0	31	-1.0	-53.13	293.58	3.46	-49.67
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C(F)F)CC1	REAL250004893963	0	27	-1.0	-53.57	268.89	2.04	-51.53
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C(C)C)CC1	REAL250004893964	0	36	-1.0	-57.26	318.72	5.20	-52.06
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)N2C=CC(C)=N2)CC1	REAL250004893965	0	36	-1.0	-50.97	322.96	3.12	-47.85
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)CC1	REAL250004893966	0	34	-1.0	-53.75	292.77	4.26	-49.49
C#CC1(S(=O)(=O)[N-]C(=O)CCCC2=CC=CN=C2)CC1	REAL250004893967	0	35	-1.0	-53.37	321.81	3.93	-49.44
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CF)C=C2)CC1	REAL250004893968	0	30	-1.0	-55.92	289.69	4.36	-51.56
C#CC1(S(=O)(=O)[N-]C(=O)C(OC)C2CCOC2)CC1	REAL250004893969	0	35	-1.0	-53.11	306.73	1.47	-51.64
C#CC1(S(=O)(=O)[N-]C(=O)CCC2CC2(F)F)CC1	REAL250004893970	0	30	-1.0	-51.84	289.23	3.62	-48.22
C#CC1(S(=O)(=O)[N-]C(=O)CCOCCCOC)CC1	REAL250004893971	0	37	-1.0	-49.55	334.77	1.05	-48.50
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(COC)=C2)CC1	REAL250004893972	0	33	-1.0	-53.69	311.79	1.46	-52.23
C#CC1(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CO2)CC1	REAL250004893973	0	30	-1.0	-53.83	285.39	2.90	-50.93
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCN23)CC1	REAL250004893974	0	31	-1.0	-59.48	289.49	2.93	-56.55
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(F)CCCC)CC1	REAL250004893975	0	35	-1.0	-50.36	310.80	3.94	-46.42
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)N=C2N)CC1	REAL250004893976	0	30	-1.0	-47.73	283.44	0.58	-47.15
C#CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCCN3C=C2)CC1	REAL250004893977	0	35	-1.0	-63.35	309.80	4.66	-58.69
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)C=C2)CC1	REAL250004893978	0	34	-1.0	-55.63	310.90	5.65	-49.98
C#CC1(S(=O)(=O)[N-]C(=O)C(OC)C2CCCC2)CC1	REAL250004893979	0	37	-1.0	-55.19	309.21	4.02	-51.17
C#CC1(S(=O)(=O)[N-]C(=O)C(OC)C2CCCCC2)CC1	REAL250004893980	0	40	-1.0	-55.63	331.84	4.75	-50.88
C#CC1(S(=O)(=O)[N-]C(=O)C(C)CC2=CC=CO2)CC1	REAL250004893981	0	33	-1.0	-51.46	303.09	3.53	-47.93
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)CC1	REAL250004893982	0	33	-1.0	-53.00	288.85	3.39	-49.61
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCCCC3)CC1	REAL250004893983	0	40	-1.0	-53.14	330.47	5.34	-47.80
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(COC)=CS2)CC1	REAL250004893984	0	31	-1.0	-55.94	308.19	2.19	-53.75
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2CC)CC1	REAL250004893985	0	34	-1.0	-56.62	294.47	3.28	-53.34
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)C2CCCO2)CC1	REAL250004893986	0	37	-1.0	-52.14	314.09	2.75	-49.39
C#CC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2COCC3)CC1	REAL250004893987	0	31	-1.0	-56.76	291.66	1.02	-55.74
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=N2)CC1	REAL250004893988	0	30	-1.0	-56.26	290.89	1.26	-55.00
C#CC1(S(=O)(=O)[N-]C(=O)C2(C(C)(F)F)CC2)CC1	REAL250004893989	0	30	-1.0	-48.29	284.62	3.43	-44.86
C#CC1(S(=O)(=O)[N-]C(=O)COCC(F)F)CC1	REAL250004893990	0	27	-1.0	-58.92	271.67	1.67	-57.25
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CC=C(C)CC2)CC1	REAL250004893991	0	37	-1.0	-52.52	315.04	4.53	-47.99
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2OC(C)(C)C)CC1	REAL250004893992	0	37	-1.0	-52.02	325.44	2.99	-49.03
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)CC1	REAL250004893993	0	26	-1.0	-62.69	262.10	1.71	-60.98
C#CC1(S(=O)(=O)[N-]C(=O)C2(COC)CCCCC2)CC1	REAL250004893994	0	40	-1.0	-54.92	330.12	3.57	-51.35
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC=C2C)CC1	REAL250004893995	0	27	-1.0	-55.82	263.30	2.09	-53.73
C#CC1(S(=O)(=O)[N-]C(=O)C(COC)OC)CC1	REAL250004893996	0	31	-1.0	-51.30	291.02	0.39	-50.91
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3COCCN23)CC1	REAL250004893997	0	32	-1.0	-54.90	294.89	1.45	-53.45
C#CC1(S(=O)(=O)[N-]C(=O)CC2(C#N)CCOCC2)CC1	REAL250004893998	0	35	-1.0	-54.04	308.35	1.71	-52.33
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)C2=CC=CO2)CC1	REAL250004893999	0	33	-1.0	-50.15	302.91	3.59	-46.56
C#CC1(S(=O)(=O)[N-]C(=O)C2C3CCCCCCC32)CC1	REAL250004894000	0	40	-1.0	-52.98	320.42	5.45	-47.53
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NN=NN3C=C2)CC1	REAL250004894001	0	28	-1.0	-47.57	278.46	1.66	-45.91
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)CC2)CC1	REAL250004894002	0	40	-1.0	-51.94	336.92	5.74	-46.20
C#CC1(S(=O)(=O)[N-]C(=O)C(CCC)OCC)CC1	REAL250004894003	0	36	-1.0	-53.47	321.36	3.71	-49.76
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(OC)C2)CC1	REAL250004894004	0	31	-1.0	-51.84	284.15	1.42	-50.42
C#CC1(S(=O)(=O)[N-]C(=O)C(OCC)C2CC2)CC1	REAL250004894005	0	34	-1.0	-53.82	308.21	3.81	-50.01
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(SC)O2)CC1	REAL250004894006	0	31	-1.0	-54.26	305.36	3.27	-50.99
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CS2)CC1	REAL250004894007	0	28	-1.0	-54.18	284.27	3.72	-50.46
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(C)C)=C2)CC1	REAL250004894008	0	36	-1.0	-57.36	321.89	5.45	-51.91
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=C2)CC1	REAL250004894009	0	31	-1.0	-54.89	295.74	2.76	-52.13
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)C2=CC=NC=C2)CC1	REAL250004894010	0	35	-1.0	-49.60	314.23	3.59	-46.01
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)CC1	REAL250004894011	0	26	-1.0	-56.09	267.59	1.29	-54.80
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)CC1	REAL250004894012	0	26	-1.0	-50.01	256.50	-2.26	-52.27
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC3(CC3)C2)CC1	REAL250004894013	0	37	-1.0	-53.12	317.65	4.99	-48.13
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CCC)CC1	REAL250004894014	0	33	-1.0	-51.00	301.57	3.22	-47.78
C#CC1(S(=O)(=O)[N-]C(=O)CN2C=NC=C2C)CC1	REAL250004894015	0	30	-1.0	-51.15	286.00	3.70	-47.45
C#CC1(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)CC1	REAL250004894015	1	31	0.0	-46.36	288.36	4.18	-42.18
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(OC)=C2C)CC1	REAL250004894016	0	34	-1.0	-56.46	305.72	3.55	-52.91
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(CC)=CNC2=O)CC1	REAL250004894017	0	33	-1.0	-69.92	307.29	2.21	-67.71
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)C=NN2C)CC1	REAL250004894018	0	27	-1.0	-48.95	275.67	2.20	-46.75
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=CC(C)=C2)CC1	REAL250004894019	0	36	-1.0	-53.54	326.89	5.45	-48.09
C#CC1(S(=O)(=O)[N-]C(=O)C2(OCC)CCC2)CC1	REAL250004894020	0	34	-1.0	-52.32	300.36	2.38	-49.94
C#CC1(S(=O)(=O)[N-]C(=O)C(CCCC)C(C)C)CC1	REAL250004894021	0	41	-1.0	-50.97	336.91	5.75	-45.22
C#CC1(S(=O)(=O)[N-]C(=O)C(OC)C2CCC2)CC1	REAL250004894022	0	34	-1.0	-55.55	298.91	3.05	-52.50
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)CC1	REAL250004894023	0	29	-1.0	-52.61	270.22	1.32	-51.29
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)CC1	REAL250004894024	0	31	-1.0	-52.51	278.55	3.76	-48.75
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CC3)CC2)CC1	REAL250004894025	0	37	-1.0	-52.35	317.61	4.99	-47.36
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2Cl)CC1	REAL250004894026	0	27	-1.0	-60.87	280.68	1.70	-59.17
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)SC=C2)CC1	REAL250004894027	0	24	-1.0	-53.81	266.62	2.97	-50.84
C#CC1(S(=O)(=O)[N-]C(=O)C=C(C)C2=CC=CS2)CC1	REAL250004894028	0	31	-1.0	-52.03	302.58	4.44	-47.59
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)CC1	REAL250004894029	0	31	-1.0	-52.37	283.17	3.82	-48.55
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CN(C)N=N2)CC1	REAL250004894030	0	32	-1.0	-56.56	302.27	1.41	-55.15
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(SC)=C2)CC1	REAL250004894031	0	31	-1.0	-53.33	306.86	3.42	-49.91
C#CC1(S(=O)(=O)[N-]C(=O)CN2N=CC=C2C)CC1	REAL250004894032	0	30	-1.0	-54.93	286.06	2.04	-52.89
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC(OC)=NO2)CC1	REAL250004894033	0	33	-1.0	-47.98	313.42	0.51	-47.47
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC(C3CC3)=NO2)CC1	REAL250004894034	0	33	-1.0	-52.80	311.17	3.81	-48.99
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2Cl)CC1	REAL250004894035	0	24	-1.0	-54.42	266.58	2.90	-51.52
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCOCC2)CC1	REAL250004894036	0	38	-1.0	-54.95	329.17	3.42	-51.53
C#CC1(S(=O)(=O)[N-]C(=O)CC(CC)C(C)(C)C)CC1	REAL250004894037	0	41	-1.0	-51.86	323.59	4.38	-47.48
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC=C2CC)CC1	REAL250004894038	0	33	-1.0	-51.58	302.35	4.93	-46.65
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(COC)SC=C2)CC1	REAL250004894039	0	31	-1.0	-56.63	303.47	2.19	-54.44
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(F)F)O2)CC1	REAL250004894040	0	27	-1.0	-53.55	278.73	2.52	-51.03
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C(F)F)N=CO2)CC1	REAL250004894041	0	26	-1.0	-56.36	268.39	-1.03	-57.39
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN=C(C)S2)CC1	REAL250004894042	0	30	-1.0	-53.73	301.30	2.61	-51.12
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=CC=NN32)CC1	REAL250004894043	0	29	-1.0	-54.86	282.90	2.60	-52.26
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN3CCOCC3=N2)CC1	REAL250004894044	0	32	-1.0	-62.53	298.22	1.18	-61.35
C#CC1(S(=O)(=O)[N-]C(=O)C(OCC)C(C)C)CC1	REAL250004894045	0	36	-1.0	-52.82	313.56	4.07	-48.75
C#CC1(S(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C)CC1	REAL250004894046	0	36	-1.0	-48.02	311.63	1.47	-46.55
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C)CC1	REAL250004894047	0	33	-1.0	-49.39	292.63	0.39	-49.00
C#CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C)CC1	REAL250004894048	0	26	-1.0	-49.24	258.18	1.48	-47.76
C#CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2CC)CC1	REAL250004894049	0	29	-1.0	-49.65	279.67	2.20	-47.45
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CO2)CC1	REAL250004894050	0	31	-1.0	-52.56	296.45	3.75	-48.81
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(N)=O)O2)CC1	REAL250004894051	0	32	-1.0	-69.45	298.10	-0.73	-70.18
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)NC(C)=O)CC1	REAL250004894052	0	33	-1.0	-48.99	296.98	0.28	-48.71
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(F)=C2F)CC1	REAL250004894053	0	30	-1.0	-59.24	292.83	4.31	-54.93
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)CC1	REAL250004894054	0	27	-1.0	-55.97	262.57	2.39	-53.58
C#CC1(S(=O)(=O)[N-]C(=O)C2COC(=O)N2C)CC1	REAL250004894055	0	29	-1.0	-49.67	275.37	0.37	-49.30
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=C3C=CC=CN32)CC1	REAL250004894056	0	30	-1.0	-64.18	287.37	3.87	-60.31
C#CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C(C)C)CC1	REAL250004894057	0	32	-1.0	-50.22	299.55	2.78	-47.44
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C)S2)CC1	REAL250004894058	0	30	-1.0	-54.92	291.59	3.90	-51.02
C#CC1(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)CC1	REAL250004894059	0	34	-1.0	-55.31	293.43	4.27	-51.04
C#CC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCC2)CC1	REAL250004894060	0	30	-1.0	-56.58	280.03	3.44	-53.14
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCCCO2)CC1	REAL250004894061	0	40	-1.0	-50.22	329.30	3.33	-46.89
C#CC1(S(=O)(=O)[N-]C(=O)C2C(C)OC(C)C2C)CC1	REAL250004894062	0	37	-1.0	-50.27	312.51	2.33	-47.94
C#CC1(S(=O)(=O)[N-]C(=O)CN2CC(=O)N(C)C2=O)CC1	REAL250004894063	0	32	-1.0	-55.18	306.86	1.09	-54.09
C#CC1(S(=O)(=O)[N-]C(=O)[C@]23CCC[C@H]2OCC3)CC1	REAL250004894064	0	35	-1.0	-52.97	300.30	2.23	-50.74
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)OCC)CC1	REAL250004894065	0	33	-1.0	-55.58	292.38	2.48	-53.10
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC(SC)=C2)CC1	REAL250004894066	0	28	-1.0	-54.80	288.90	2.65	-52.15
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC(C(F)F)=C2)CC1	REAL250004894067	0	27	-1.0	-53.79	279.03	2.52	-51.27
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)CC1	REAL250004894068	0	34	-1.0	-53.90	303.03	4.59	-49.31
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCCN2C(C)=O)CC1	REAL250004894069	0	34	-1.0	-67.07	304.62	1.87	-65.20
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CSC=C2)CC1	REAL250004894070	0	31	-1.0	-52.78	302.74	4.46	-48.32
C#CC1(S(=O)(=O)[N-]C(=O)C2(F)CCOCC2)CC1	REAL250004894071	0	31	-1.0	-50.19	282.31	1.27	-48.92
C#CC1(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)CC1	REAL250004894072	0	34	-1.0	-53.91	305.74	4.71	-49.20
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)CC1	REAL250004894073	0	34	-1.0	-54.39	297.75	4.19	-50.20
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CC3CCC2C3)CC1	REAL250004894074	0	37	-1.0	-55.60	305.19	4.33	-51.27
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(OC)=C2C)CC1	REAL250004894075	0	33	-1.0	-51.85	301.15	1.71	-50.14
C#CC1(S(=O)(=O)[N-]C(=O)C(C#N)(CC)CC)CC1	REAL250004894076	0	33	-1.0	-48.80	295.80	2.89	-45.91
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCOC)N=C2)CC1	REAL250004894077	0	34	-1.0	-52.73	321.29	1.14	-51.59
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)CC1	REAL250004894078	0	25	-1.0	-56.53	252.58	0.55	-55.98
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2OC)CC1	REAL250004894079	0	30	-1.0	-65.13	285.05	2.04	-63.09
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(C)OC2C)CC1	REAL250004894080	0	34	-1.0	-49.33	300.80	2.01	-47.32
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2C2CC23)CC1	REAL250004894081	0	35	-1.0	-52.81	287.47	4.03	-48.78
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC)N=C2C)CC1	REAL250004894082	0	33	-1.0	-55.80	305.76	2.68	-53.12
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C#N)N=C2)CC1	REAL250004894083	0	30	-1.0	-48.56	299.89	2.64	-45.92
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C)CC1	REAL250004894084	0	41	-1.0	-51.62	319.68	4.26	-47.36
C#CC1(S(=O)(=O)[N-]C(=O)C2(CC)CCNC2=O)CC1	REAL250004894085	0	34	-1.0	-51.61	294.98	0.52	-51.09
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=C(OC)C=C2F)CC1	REAL250004894086	0	30	-1.0	-59.36	291.61	0.97	-58.39
C#CC1(S(=O)(=O)[N-]C(=O)C(C)CN2C=CC(C)=N2)CC1	REAL250004894087	0	36	-1.0	-51.21	327.83	3.46	-47.75
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2F)CC1	REAL250004894088	0	29	-1.0	-58.55	282.70	2.34	-56.21
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(F)C=C2C)CC1	REAL250004894089	0	29	-1.0	-46.35	279.35	2.32	-44.03
C#CC1(S(=O)(=O)[N-]C(=O)C2CC23CC(OCC)C3)CC1	REAL250004894090	0	38	-1.0	-58.87	335.06	3.79	-55.08
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)CC1	REAL250004894091	0	25	-1.0	-47.83	265.25	1.97	-45.86
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C(F)F)N=C2)CC1	REAL250004894092	0	27	-1.0	-51.95	279.45	1.40	-50.55
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CCC)S2)CC1	REAL250004894093	0	33	-1.0	-54.59	317.71	4.83	-49.76
C#CC1(S(=O)(=O)[N-]C(=O)CCCCCOCC)CC1	REAL250004894094	0	39	-1.0	-52.58	344.10	3.51	-49.07
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=C3CCCCN32)CC1	REAL250004894095	0	34	-1.0	-59.64	304.13	3.44	-56.20
C#CC1(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)CC1	REAL250004894096	0	26	-1.0	-57.58	257.43	1.33	-56.25
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC23CCOCC3)CC1	REAL250004894097	0	38	-1.0	-50.35	309.55	3.02	-47.33
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=CN=C3N=C2)CC1	REAL250004894098	0	29	-1.0	-48.75	283.24	4.66	-44.09
C#CC1(S(=O)(=O)[N-]C(=O)C(OCC)C2CCCC2)CC1	REAL250004894099	0	40	-1.0	-55.12	334.67	5.11	-50.01
C#CC1(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)CC1	REAL250004894100	0	34	-1.0	-53.15	301.71	4.67	-48.48
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(CC)N=C2)CC1	REAL250004894101	0	33	-1.0	-55.05	303.46	2.55	-52.50
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC3CC3)N=C2)CC1	REAL250004894102	0	34	-1.0	-54.07	318.92	3.67	-50.40
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3C=CNC3=C2)CC1	REAL250004894103	0	30	-1.0	-57.63	287.68	1.67	-55.96
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(CC)C=N2)CC1	REAL250004894104	0	35	-1.0	-57.74	320.46	3.92	-53.82
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)CC1	REAL250004894105	0	35	-1.0	-57.85	299.76	3.12	-54.73
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=CN=C2SC)CC1	REAL250004894106	0	29	-1.0	-57.49	290.80	0.97	-56.52
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)CC1	REAL250004894107	0	25	-1.0	-55.20	255.38	-0.87	-56.07
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C3CC3)O2)CC1	REAL250004894108	0	30	-1.0	-54.65	292.07	0.99	-53.66
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CN=C(C)O2)CC1	REAL250004894109	0	29	-1.0	-53.73	281.50	-0.27	-54.00
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCN(C)C2=O)CC1	REAL250004894110	0	34	-1.0	-67.16	305.09	2.90	-64.26
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC2CC)CC1	REAL250004894111	0	39	-1.0	-53.45	320.87	5.22	-48.23
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)SC=N2)CC1	REAL250004894112	0	30	-1.0	-59.73	294.60	2.60	-57.13
C#CC1(S(=O)(=O)[N-]C(=O)CC2=C(C)C=C(C)S2)CC1	REAL250004894113	0	33	-1.0	-52.63	314.58	4.59	-48.04
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=N2)CC1	REAL250004894114	0	29	-1.0	-54.50	283.94	2.59	-51.91
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CO2)CC1	REAL250004894115	0	27	-1.0	-55.70	266.02	2.13	-53.57
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2F)CC1	REAL250004894116	0	31	-1.0	-57.80	299.53	4.68	-53.12
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(F)C=C2)CC1	REAL250004894117	0	31	-1.0	-51.55	300.41	4.71	-46.84
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN3N=CC=C23)CC1	REAL250004894118	0	30	-1.0	-56.63	286.49	3.60	-53.03
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)CC1	REAL250004894119	0	31	-1.0	-65.63	282.83	0.66	-64.97
C#CC1(S(=O)(=O)[N-]C(=O)C2CNC(=O)N2C)CC1	REAL250004894120	0	30	-1.0	-52.43	281.44	-1.06	-53.49
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)CC1	REAL250004894121	0	27	-1.0	-53.08	260.83	1.46	-51.62
C#CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC(C)=NO3)CC2)CC1	REAL250004894122	0	33	-1.0	-50.12	306.28	4.04	-46.08
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(=O)N(C)C=N2)CC1	REAL250004894123	0	29	-1.0	-62.14	283.18	1.92	-60.22
C#CC1(S(=O)(=O)[N-]C(=O)C2CN(C)CC(C)O2)CC1	REAL250004894124	0	36	-1.0	-55.20	315.66	0.54	-54.66
C#CC1(S(=O)(=O)[N-]C(=O)C23CCC[NH+](CCC2)C3)CC1	REAL250004894125	0	40	0.0	-60.61	318.73	4.03	-56.58
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)CCC)CC1	REAL250004894126	0	35	-1.0	-50.63	299.20	4.44	-46.19
C#CC1(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)CC1	REAL250004894127	0	32	-1.0	-55.36	299.53	4.89	-50.47
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCC(C)(C)CO2)CC1	REAL250004894128	0	40	-1.0	-55.00	334.96	4.11	-50.89
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F)CC1	REAL250004894129	0	35	-1.0	-49.00	301.83	3.66	-45.34
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)CC1	REAL250004894130	0	34	-1.0	-51.79	292.24	4.19	-47.60
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(CC)C=C2)CC1	REAL250004894131	0	34	-1.0	-61.14	308.07	4.40	-56.74
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)N2C(C)C)CC1	REAL250004894132	0	37	-1.0	-50.23	318.68	2.55	-47.68
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CC(F)(F)C2)CC1	REAL250004894133	0	30	-1.0	-46.86	280.44	3.10	-43.76
C#CC1(S(=O)(=O)[N-]C(=O)C2(OC(C)C)CCC2)CC1	REAL250004894134	0	37	-1.0	-51.19	315.80	3.77	-47.42
C#CC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)CC1	REAL250004894135	0	31	-1.0	-49.69	285.22	-0.37	-50.06
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C(=O)OC)CC1	REAL250004894136	0	33	-1.0	-61.03	300.61	3.01	-58.02
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CSC=C2)CC1	REAL250004894137	0	28	-1.0	-54.12	284.11	3.60	-50.52
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(Cl)C=N2)CC1	REAL250004894138	0	29	-1.0	-54.35	294.29	3.01	-51.34
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC(C(C)(C)C)=N2)CC1	REAL250004894139	0	35	-1.0	-56.41	322.72	0.61	-55.80
C#CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)CC1	REAL250004894140	0	34	-1.0	-51.75	308.58	4.94	-46.81
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C=C)CC1	REAL250004894141	0	33	-1.0	-48.73	285.93	3.34	-45.39
C#CC1(S(=O)(=O)[N-]C(=O)CCC2CC(C)(C)CO2)CC1	REAL250004894142	0	40	-1.0	-52.58	342.36	3.36	-49.22
C#CC1(S(=O)(=O)[N-]C(=O)C23CC(C(C)(C)C)(C2)C3)CC1	REAL250004894143	0	40	-1.0	-54.15	345.00	5.51	-48.64
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)CC1	REAL250004894144	0	31	-1.0	-55.84	280.68	2.24	-53.60
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC(C2)S3)CC1	REAL250004894145	0	35	-1.0	-41.48	285.93	3.94	-37.54
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCO[C@H]2C2CC2)CC1	REAL250004894146	0	35	-1.0	-50.84	308.86	2.90	-47.94
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(CC(C)C)C=C2)CC1	REAL250004894147	0	36	-1.0	-61.95	324.04	3.64	-58.31
C#CC1(S(=O)(=O)[N-]C(=O)CC2CC(C)(C)CO2)CC1	REAL250004894148	0	37	-1.0	-56.05	320.57	3.03	-53.02
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC(=O)N2C)CC1	REAL250004894149	0	34	-1.0	-52.48	299.17	1.66	-50.82
C#CC1(S(=O)(=O)[N-]C(=O)CNC(=O)N2CCCC2)CC1	REAL250004894150	0	36	-1.0	-50.75	322.46	0.82	-49.93
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCC3(CCC3)O2)CC1	REAL250004894151	0	38	-1.0	-58.90	328.25	4.18	-54.72
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(=C)CC2)CC1	REAL250004894152	0	34	-1.0	-51.87	298.63	4.13	-47.74
C#CC1(S(=O)(=O)[N-]C(=O)C2CCOC3(CCC3)C2)CC1	REAL250004894153	0	38	-1.0	-52.27	321.91	3.15	-49.12
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC=CCCC2)CC1	REAL250004894154	0	37	-1.0	-51.71	304.59	4.54	-47.17
C#CC1(S(=O)(=O)[N-]C(=O)C2=C3CCCC3=NN2C)CC1	REAL250004894155	0	34	-1.0	-54.86	306.09	3.58	-51.28
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CC2)CC1	REAL250004894156	0	31	-1.0	-52.64	291.96	3.35	-49.29
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(F)=NC=C2C)CC1	REAL250004894157	0	29	-1.0	-47.23	279.51	2.32	-44.91
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2CCCO2)CC1	REAL250004894158	0	34	-1.0	-57.57	295.89	2.88	-54.69
C#CC1(S(=O)(=O)[N-]C(=O)CC2=C(C)N=C(C)S2)CC1	REAL250004894159	0	32	-1.0	-52.59	310.34	2.63	-49.96
C#CC1(S(=O)(=O)[N-]C(=O)COCC2=CC=CC=N2)CC1	REAL250004894160	0	33	-1.0	-54.99	311.31	2.71	-52.28
C#CC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)CC1	REAL250004894161	0	34	-1.0	-53.97	293.49	4.62	-49.35
C#CC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)CC1	REAL250004894162	0	31	-1.0	-52.87	278.74	4.07	-48.80
C#CC1(S(=O)(=O)[N-]C(=O)C2(OC)CCSC2)CC1	REAL250004894163	0	32	-1.0	-51.18	295.11	1.56	-49.62
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C(=O)OCC)CC1	REAL250004894164	0	36	-1.0	-61.89	322.50	3.94	-57.95
C#CC1(S(=O)(=O)[N-]C(=O)C2(C3CCCCC3)CC2)CC1	REAL250004894165	0	40	-1.0	-53.77	331.46	5.73	-48.04
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C(=O)OC)CC1	REAL250004894166	0	30	-1.0	-58.54	289.81	2.59	-55.95
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C(=C)C)CC1	REAL250004894167	0	35	-1.0	-52.93	309.65	2.46	-50.47
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(N)=O)C2)CC1	REAL250004894168	0	34	-1.0	-63.28	304.50	-0.32	-63.60
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)CC1	REAL250004894169	0	34	-1.0	-52.99	296.46	4.07	-48.92
C#CCSCC(=O)[N-]S(=O)(=O)C1(C#C)CC1	REAL250004894170	0	26	-1.0	-52.92	274.37	2.99	-49.93
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C(C)=O)=C2)CC1	REAL250004894171	0	31	-1.0	-58.98	298.12	2.15	-56.83
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)CC1	REAL250004894172	0	25	-1.0	-62.21	253.18	0.84	-61.37
C#CC1(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)CC1	REAL250004894173	0	30	-1.0	-50.34	272.41	2.68	-47.66
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2OC)CC1	REAL250004894174	0	31	-1.0	-62.72	298.07	-0.38	-63.10
C#CC1(S(=O)(=O)[N-]C(=O)C2C(C)C2OCC)CC1	REAL250004894175	0	34	-1.0	-51.43	309.72	2.66	-48.77
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)N2C)CC1	REAL250004894176	0	31	-1.0	-52.40	293.34	2.18	-50.22
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CON=C2)CC1	REAL250004894177	0	26	-1.0	-50.07	259.06	1.53	-48.54
C#CC1(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)CC1	REAL250004894178	0	28	-1.0	-48.01	275.01	1.29	-46.72
C#CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)CC1	REAL250004894179	0	31	-1.0	-55.29	279.95	3.72	-51.57
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)C=N2)CC1	REAL250004894180	0	31	-1.0	-62.65	298.56	4.09	-58.56
C#CC1(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)CC1	REAL250004894181	0	34	-1.0	-51.86	296.02	4.28	-47.58
C#CC1(S(=O)(=O)[N-]C(=O)C2CCOC(C(C)C)C2)CC1	REAL250004894182	0	40	-1.0	-52.16	335.01	3.46	-48.70
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCCC2(F)F)CC1	REAL250004894183	0	33	-1.0	-58.72	296.74	3.79	-54.93
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCC(C3CC3)O2)CC1	REAL250004894184	0	38	-1.0	-57.84	332.94	4.27	-53.57
C#CC1(S(=O)(=O)[N-]C(=O)C2CC[C@@H]3C[C@@H]3CC2)CC1	REAL250004894185	0	37	-1.0	-52.52	303.59	4.78	-47.74
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C#N)=CC=C2C)CC1	REAL250004894186	0	31	-1.0	-51.05	298.48	4.55	-46.50
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)CC1	REAL250004894187	0	31	-1.0	-52.05	279.48	3.45	-48.60
C#CC1(S(=O)(=O)[N-]C(=O)C2(CCCC)CC2)CC1	REAL250004894188	0	36	-1.0	-55.17	321.46	4.53	-50.64
C#CC1(S(=O)(=O)[N-]C(=O)CC2=NOC(C)=C2)CC1	REAL250004894189	0	29	-1.0	-58.64	280.27	2.32	-56.32
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(F)=C2OC)CC1	REAL250004894190	0	30	-1.0	-51.58	292.55	2.12	-49.46
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(Cl)=N2)CC1	REAL250004894191	0	29	-1.0	-55.39	295.92	2.73	-52.66
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C)CC1	REAL250004894192	0	41	-1.0	-54.55	321.24	4.22	-50.33
C#CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CCSCC2)CC1	REAL250004894193	0	32	-1.0	-44.98	299.74	3.17	-41.81
C#CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC32CCC2)CC1	REAL250004894194	0	36	-1.0	-51.28	315.00	3.21	-48.07
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=NO2)CC1	REAL250004894195	0	29	-1.0	-51.97	281.02	2.32	-49.65
C#CC1(S(=O)(=O)[N-]C(=O)CC(C=C)CC)CC1	REAL250004894196	0	33	-1.0	-49.62	295.62	3.71	-45.91
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=NN2C)CC1	REAL250004894197	0	34	-1.0	-52.32	315.52	3.15	-49.17
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CN3C=N2)CC1	REAL250004894198	0	30	-1.0	-61.94	289.59	4.89	-57.05
C#CC1(S(=O)(=O)[N-]C(=O)CC2(C=C)CCCCC2)CC1	REAL250004894199	0	40	-1.0	-50.22	320.47	4.81	-45.41
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(=O)OCC)CC1	REAL250004894200	0	33	-1.0	-51.18	312.10	3.54	-47.64
C#CC1(S(=O)(=O)[N-]C(=O)CC2=NN(C(C)C)C=C2)CC1	REAL250004894201	0	36	-1.0	-61.22	326.34	3.29	-57.93
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3CCC3)N=C2)CC1	REAL250004894202	0	34	-1.0	-54.45	311.41	3.21	-51.24
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NC=CC=C3O2)CC1	REAL250004894203	0	29	-1.0	-56.76	286.03	2.02	-54.74
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CCC2)CC1	REAL250004894204	0	34	-1.0	-52.38	308.11	3.93	-48.45
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=C(C)N=CS2)CC1	REAL250004894205	0	30	-1.0	-53.83	298.82	2.42	-51.41
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2OCC3)CC1	REAL250004894206	0	32	-1.0	-64.81	296.64	4.22	-60.59
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=NOC(C)=C2)CC1	REAL250004894207	0	32	-1.0	-53.30	302.39	3.05	-50.25
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+]2C(C)C)CC1	REAL250004894208	0	39	0.0	-41.98	318.59	3.93	-38.05
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+]2C(C)C)CC1	REAL250004894208	1	39	0.0	-40.80	311.03	3.78	-37.02
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCN2C(C)C)CC1	REAL250004894208	1	38	-1.0	-54.68	317.28	1.87	-52.81
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC(F)=C2)CC1	REAL250004894209	0	30	-1.0	-50.38	295.32	2.94	-47.44
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCO[C@H]2CC)CC1	REAL250004894210	0	34	-1.0	-49.53	301.27	2.02	-47.51
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC=C2C)CC1	REAL250004894211	0	36	-1.0	-53.63	318.26	5.16	-48.47
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(OC)=NC=N2)CC1	REAL250004894212	0	29	-1.0	-52.14	284.87	-0.10	-52.24
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(OC)=N2)CC1	REAL250004894213	0	29	-1.0	-54.61	284.71	-1.87	-56.48
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSCC(=O)N2)CC1	REAL250004894214	0	29	-1.0	-47.26	283.88	-0.20	-47.46
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F)CC1	REAL250004894215	0	32	-1.0	-47.30	287.25	3.11	-44.19
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)N2C)CC1	REAL250004894216	0	31	-1.0	-52.53	288.38	1.51	-51.02
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)CC1	REAL250004894217	0	24	-1.0	-49.06	250.56	1.56	-47.50
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2F)CC1	REAL250004894218	0	33	-1.0	-55.42	290.65	3.70	-51.72
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)C(C)(C)C2(C)C)CC1	REAL250004894219	0	39	-1.0	-53.82	318.90	4.37	-49.45
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=C(C)C=C2C)CC1	REAL250004894220	0	32	-1.0	-58.14	295.02	2.90	-55.24
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)CC1	REAL250004894221	0	31	-1.0	-52.02	279.23	3.44	-48.58
C#CC1(S(=O)(=O)[N-]C(=O)C2(C(C)C)COC2)CC1	REAL250004894222	0	34	-1.0	-51.16	294.22	1.58	-49.58
C#CC1(S(=O)(=O)[N-]C(=O)C2=C3C=COC3=CC=N2)CC1	REAL250004894223	0	29	-1.0	-61.15	282.77	1.95	-59.20
C#CC1(S(=O)(=O)[N-]C(=O)C23CCOC2CCCC3)CC1	REAL250004894224	0	38	-1.0	-54.44	310.94	3.13	-51.31
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)C=N2)CC1	REAL250004894225	0	32	-1.0	-59.99	296.28	2.84	-57.15
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN3CCCCC3=N2)CC1	REAL250004894226	0	34	-1.0	-64.23	307.31	3.54	-60.69
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=NN2C)CC1	REAL250004894227	0	34	-1.0	-51.56	312.50	3.79	-47.77
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCCOCC2)CC1	REAL250004894228	0	37	-1.0	-49.39	308.40	2.59	-46.80
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC=C)N=C2)CC1	REAL250004894229	0	31	-1.0	-54.09	300.42	2.64	-51.45
C#CC1(S(=O)(=O)[N-]C(=O)C23CCC(C)(CC2)OC3)CC1	REAL250004894230	0	38	-1.0	-52.05	318.76	2.83	-49.22
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)CC2)CC1	REAL250004894231	0	39	-1.0	-53.45	320.44	4.60	-48.85
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)N=NS2)CC1	REAL250004894232	0	31	-1.0	-45.71	302.10	1.92	-43.79
C#CC1(S(=O)(=O)[N-]C(=O)C2(CC(C)C)COC2)CC1	REAL250004894233	0	37	-1.0	-53.30	314.29	2.26	-51.04
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)CC1	REAL250004894234	0	29	-1.0	-63.56	280.11	0.68	-62.88
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC(C)=NO2)CC1	REAL250004894235	0	32	-1.0	-49.30	302.41	3.10	-46.20
C#CC1(S(=O)(=O)[N-]C(=O)CC2C(C)(C)C2(C)C)CC1	REAL250004894236	0	39	-1.0	-53.37	327.08	4.77	-48.60
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC(C)(C)C3)CC1	REAL250004894237	0	40	-1.0	-54.00	332.44	5.19	-48.81
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H](C)CC(C)(C)C2)CC1	REAL250004894238	0	42	-1.0	-53.43	341.06	5.15	-48.28
C#CC1(S(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C)CC1	REAL250004894239	0	41	-1.0	-51.26	332.98	5.49	-45.77
C#CC1(S(=O)(=O)[N-]C(=O)C2C3CCC(C3)C2(C)C)CC1	REAL250004894240	0	40	-1.0	-54.41	318.68	4.79	-49.62
C#CC1(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)CC1	REAL250004894241	0	28	-1.0	-50.84	272.51	1.07	-49.77
C#CC1(S(=O)(=O)[N-]C(=O)CCC(=O)NC)CC1	REAL250004894242	0	30	-1.0	-51.95	283.69	-0.54	-52.49
C#CC1(S(=O)(=O)[N-]C(=O)CC2(C(=C)F)CCC2)CC1	REAL250004894243	0	34	-1.0	-49.22	300.22	3.95	-45.27
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2F)CC1	REAL250004894244	0	28	-1.0	-52.86	287.03	3.99	-48.87
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C(N)=O)=C2)CC1	REAL250004894245	0	30	-1.0	-57.95	293.82	-1.39	-59.34
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(N)=O)=CC=N2)CC1	REAL250004894246	0	30	-1.0	-67.65	292.47	-1.59	-69.24
C#CC1(S(=O)(=O)[N-]C(=O)COC2(C)CCCC2)CC1	REAL250004894247	0	37	-1.0	-55.29	317.68	3.81	-51.48
C#CC1(S(=O)(=O)[N-]C(=O)CCC2CC(F)(F)C2)CC1	REAL250004894248	0	33	-1.0	-49.34	307.05	4.16	-45.18
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(F)=N2)CC1	REAL250004894249	0	29	-1.0	-56.15	284.32	2.21	-53.94
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)CC1	REAL250004894250	0	32	-1.0	-52.95	286.10	1.98	-50.97
C#CC1(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)CC1	REAL250004894251	0	36	-1.0	-51.23	317.19	4.62	-46.61
C#CC1(S(=O)(=O)[N-]C(=O)COC2=CC=C(F)C=N2)CC1	REAL250004894252	0	30	-1.0	-52.36	296.92	1.42	-50.94
C#CC1(S(=O)(=O)[N-]C(=O)C2CCOC(C)(C)C2)CC1	REAL250004894253	0	37	-1.0	-52.64	312.05	2.42	-50.22
C#CC1(S(=O)(=O)[N-]C(=O)CCCCC(F)(F)F)CC1	REAL250004894254	0	32	-1.0	-49.12	306.71	3.86	-45.26
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H](OC(F)F)C2)CC1	REAL250004894255	0	31	-1.0	-53.09	296.31	1.77	-51.32
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C(C)(C)C)CC1	REAL250004894256	0	36	-1.0	-49.15	311.93	4.44	-44.71
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C2CC2)CC1	REAL250004894257	0	37	-1.0	-55.00	317.40	5.13	-49.87
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC2OC)CC1	REAL250004894258	0	34	-1.0	-57.68	299.35	2.30	-55.38
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)CC1	REAL250004894259	0	34	-1.0	-52.61	288.58	4.12	-48.49
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H](C(=O)OC)C2)CC1	REAL250004894260	0	33	-1.0	-57.31	305.61	3.08	-54.23
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSC(CC)=N2)CC1	REAL250004894261	0	29	-1.0	-58.20	290.84	1.83	-56.37
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC3CC3CC2)CC1	REAL250004894262	0	37	-1.0	-52.49	300.47	4.66	-47.83
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCC=CCC2)CC1	REAL250004894263	0	37	-1.0	-51.07	310.21	4.79	-46.28
C#CC1(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)CC1	REAL250004894264	0	32	-1.0	-53.90	284.63	2.06	-51.84
C#CC1(S(=O)(=O)[N-]C(=O)C2=CCCC(C)(C)C2)CC1	REAL250004894265	0	37	-1.0	-55.66	313.41	4.70	-50.96
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN=C2)CC1	REAL250004894266	0	30	-1.0	-54.00	288.89	2.88	-51.12
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)O2)CC1	REAL250004894267	0	31	-1.0	-56.64	297.53	3.86	-52.78
C#CC1(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)CC1	REAL250004894268	0	33	-1.0	-51.22	293.53	3.84	-47.38
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3SCCN23)CC1	REAL250004894269	0	29	-1.0	-55.66	288.51	2.66	-53.00
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)CC1	REAL250004894270	0	35	-1.0	-55.89	299.42	4.76	-51.13
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3CC3CC2C)CC1	REAL250004894271	0	37	-1.0	-53.57	311.98	4.76	-48.81
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2CCC)CC1	REAL250004894272	0	36	-1.0	-55.08	317.17	5.61	-49.47
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C=CC2=O)CC1	REAL250004894273	0	30	-1.0	-72.36	286.57	3.05	-69.31
C#CC1(S(=O)(=O)[N-]C(=O)CC2=NOC(C3CC3)=C2)CC1	REAL250004894274	0	33	-1.0	-58.63	311.89	3.90	-54.73
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)CC1	REAL250004894275	0	31	-1.0	-54.71	294.02	4.64	-50.07
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC(F)=C2)CC1	REAL250004894276	0	31	-1.0	-53.06	300.43	4.71	-48.35
C#CC1(S(=O)(=O)[N-]C(=O)COC2CCCCCC2)CC1	REAL250004894277	0	40	-1.0	-53.98	331.84	4.44	-49.54
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)CC1	REAL250004894278	0	37	-1.0	-52.86	304.63	4.68	-48.18
C#CC1(S(=O)(=O)[N-]C(=O)C2(OC)CCCCCC2)CC1	REAL250004894279	0	40	-1.0	-53.77	316.96	2.61	-51.16
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CON=C2C)CC1	REAL250004894280	0	29	-1.0	-51.15	280.90	2.12	-49.03
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN3CCOCC3=C2)CC1	REAL250004894281	0	33	-1.0	-60.54	303.61	2.30	-58.24
C#CC1(S(=O)(=O)[N-]C(=O)CC2(OC)CC2)CC1	REAL250004894282	0	31	-1.0	-54.18	286.87	2.15	-52.03
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCC3CC3C2)CC1	REAL250004894283	0	37	-1.0	-52.00	311.62	4.97	-47.03
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NS2)CC1	REAL250004894284	0	26	-1.0	-49.72	269.45	1.69	-48.03
C#CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CC=CN3C=N2)CC1	REAL250004894285	0	30	-1.0	-70.19	288.23	4.65	-65.54
C#CC1(S(=O)(=O)[N-]C(=O)CCOCCOCC)CC1	REAL250004894286	0	37	-1.0	-51.05	335.08	1.41	-49.64
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCCO2)CC1	REAL250004894287	0	35	-1.0	-57.34	312.73	2.84	-54.50
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCNC(=O)C2)CC1	REAL250004894288	0	34	-1.0	-56.54	299.59	0.01	-56.53
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=CS2)CC1	REAL250004894289	0	30	-1.0	-51.40	295.95	3.91	-47.49
C#CC1(S(=O)(=O)[N-]C(=O)C2CC=CCO2)CC1	REAL250004894290	0	29	-1.0	-54.91	270.16	2.27	-52.64
C#CC1(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)CC1	REAL250004894291	0	30	-1.0	-49.69	278.62	3.30	-46.39
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3(F)F)C2)CC1	REAL250004894292	0	31	-1.0	-53.20	296.72	4.00	-49.20
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C2CC2)CC1	REAL250004894293	0	34	-1.0	-57.06	305.52	5.54	-51.52
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=NC=CS2)CC1	REAL250004894294	0	27	-1.0	-53.00	281.65	2.00	-51.00
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(OC)C(C)=C2)CC1	REAL250004894295	0	34	-1.0	-55.65	311.16	3.60	-52.05
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(OC)SC=C2)CC1	REAL250004894296	0	28	-1.0	-61.72	282.77	2.77	-58.95
C#CC1(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CCC3)CC1	REAL250004894297	0	31	-1.0	-51.59	292.81	3.98	-47.61
C#CC1(S(=O)(=O)[N-]C(=O)CCCC(=C)C)CC1	REAL250004894298	0	33	-1.0	-50.89	301.53	3.93	-46.96
C#CC1(S(=O)(=O)[N-]C(=O)CC2(COC)CCCC2)CC1	REAL250004894299	0	40	-1.0	-52.25	333.70	3.31	-48.94
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C#C)CC2)CCCCO1	REAL250004894300	0	36	-1.0	-53.16	314.61	3.36	-49.80
C#CC1(S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C)CC1	REAL250004894301	0	33	-1.0	-52.28	302.11	1.42	-50.86
C#CC1(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])CC1	REAL250004894302	0	28	-1.0	-52.29	274.67	2.32	-49.97
C#CC1(S(=O)(=O)[N-]C(=O)[C@H](C)CC2CCCCC2)CC1	REAL250004894303	0	42	-1.0	-51.96	343.11	5.62	-46.34
C#CC1(S(=O)(=O)[N-]C(=O)COCC2=NOC(C)=C2)CC1	REAL250004894304	0	33	-1.0	-53.73	314.75	2.58	-51.15
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCC)N=C2C)CC1	REAL250004894305	0	36	-1.0	-55.18	327.26	3.43	-51.75
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(CCC)N=C2)CC1	REAL250004894306	0	36	-1.0	-54.29	325.79	3.33	-50.96
C#CC1(S(=O)(=O)[N-]C(=O)COCC(F)(F)F)CC1	REAL250004894307	0	27	-1.0	-53.28	278.22	1.82	-51.46
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCCO2)CC1	REAL250004894308	0	37	-1.0	-54.54	313.07	3.43	-51.11
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)C(C)C)CC1	REAL250004894309	0	35	-1.0	-50.48	294.96	4.21	-46.27
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2COC3)CC1	REAL250004894310	0	29	-1.0	-55.10	280.55	0.88	-54.22
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2CC=C)CC1	REAL250004894311	0	34	-1.0	-55.62	309.28	5.42	-50.20
C#CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3(C)C)CC1	REAL250004894312	0	40	-1.0	-54.94	318.90	4.65	-50.29
C#CC1(S(=O)(=O)[N-]C(=O)C2(C3CCCO3)CCC2)CC1	REAL250004894313	0	38	-1.0	-57.44	321.19	4.25	-53.19
C#CC1(S(=O)(=O)[N-]C(=O)CN2C=C(C#N)C=N2)CC1	REAL250004894314	0	28	-1.0	-53.14	285.58	2.01	-51.13
C#CC1(S(=O)(=O)[N-]C(=O)C=C(C)C(C)C)CC1	REAL250004894315	0	33	-1.0	-53.04	291.64	3.65	-49.39
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)CC1	REAL250004894316	0	29	-1.0	-49.28	280.47	2.33	-46.95
C#CC1(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)CC1	REAL250004894317	0	32	-1.0	-55.66	278.88	2.31	-53.35
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=NC=C2)CC1	REAL250004894318	0	33	-1.0	-52.93	307.04	3.73	-49.20
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)OC(C)=C2)CC1	REAL250004894319	0	33	-1.0	-55.76	305.84	3.81	-51.95
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(CC)=C2)CC1	REAL250004894320	0	33	-1.0	-54.89	305.83	3.81	-51.08
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)(F)CC)CC1	REAL250004894321	0	35	-1.0	-58.58	307.45	3.66	-54.92
C#CC1(S(=O)(=O)[N-]C(=O)C2(F)CCOC2C)CC1	REAL250004894322	0	31	-1.0	-48.89	283.17	1.24	-47.65
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=NN(C)C=C2)CC1	REAL250004894323	0	34	-1.0	-61.45	316.87	3.26	-58.19
C#CC1(S(=O)(=O)[N-]C(=O)CCCC(C)(C)CC)CC1	REAL250004894324	0	41	-1.0	-50.93	336.53	4.88	-46.05
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC(CCC)=C2)CC1	REAL250004894325	0	36	-1.0	-54.41	327.33	4.59	-49.82
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)N=CO2)CC1	REAL250004894326	0	29	-1.0	-52.95	278.29	-0.55	-53.50
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CCC3)OC=N2)CC1	REAL250004894327	0	33	-1.0	-58.41	304.67	0.85	-57.56
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)SC=N2)CC1	REAL250004894328	0	26	-1.0	-57.26	264.45	1.11	-56.15
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)CC1	REAL250004894329	0	36	-1.0	-54.31	304.97	3.90	-50.41
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)C=NN2C)CC1	REAL250004894330	0	36	-1.0	-51.91	320.01	3.68	-48.23
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSC3=NC=CN23)CC1	REAL250004894331	0	27	-1.0	-48.88	277.04	3.30	-45.58
C#CC1(S(=O)(=O)[N-]C(=O)C(SC)C(C)C)CC1	REAL250004894332	0	33	-1.0	-50.45	305.06	3.39	-47.06
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C(N)=O)C=N2)CC1	REAL250004894333	0	29	-1.0	-49.73	289.36	-3.39	-53.12
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC(C)=C2)CC1	REAL250004894334	0	32	-1.0	-53.04	300.09	2.98	-50.06
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2=CC=C(F)C=C2)CC1	REAL250004894335	0	33	-1.0	-49.75	307.43	4.71	-45.04
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC3=NC=NN32)CC1	REAL250004894336	0	33	-1.0	-55.90	299.19	3.72	-52.18
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)CC1	REAL250004894337	0	33	-1.0	-53.07	285.91	3.32	-49.75
C#CC1(S(=O)(=O)[N-]C(=O)C2(COC)CCCO2)CC1	REAL250004894338	0	35	-1.0	-57.39	311.72	0.80	-56.59
C#CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3(C)C)CC1	REAL250004894339	0	40	-1.0	-54.94	318.90	4.65	-50.29
C#CC1(S(=O)(=O)[N-]C(=O)C2=CNC=C2CC)CC1	REAL250004894340	0	31	-1.0	-61.27	288.81	2.75	-58.52
C#CC1(S(=O)(=O)[N-]C(=O)C2(C#C)CCCC2)CC1	REAL250004894341	0	32	-1.0	-53.89	293.03	3.95	-49.94
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2=NN(C)C=C2)CC1	REAL250004894342	0	36	-1.0	-58.42	324.86	2.91	-55.51
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)CC1	REAL250004894343	0	31	-1.0	-55.43	289.87	3.32	-52.11
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(F)N=C2)CC1	REAL250004894344	0	30	-1.0	-51.52	295.31	2.82	-48.70
C#CC1(S(=O)(=O)[N-]C(=O)C2(N3C=CN=N3)CC2)CC1	REAL250004894345	0	30	-1.0	-48.23	286.70	1.72	-46.51
C#CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)CC3)CC1	REAL250004894346	0	37	-1.0	-54.98	306.68	4.48	-50.50
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC3=NC=NN3C=C2)CC1	REAL250004894347	0	29	-1.0	-51.04	283.73	3.95	-47.09
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)CC1	REAL250004894348	0	35	-1.0	-53.01	294.22	2.15	-50.86
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2Cl)CC1	REAL250004894349	0	30	-1.0	-56.11	295.63	4.68	-51.43
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)CCOC)CC1	REAL250004894350	0	36	-1.0	-52.19	311.38	2.73	-49.46
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)CC1	REAL250004894351	0	30	-1.0	-52.10	284.35	1.64	-50.46
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CCF)CC1	REAL250004894352	0	30	-1.0	-47.29	280.35	2.43	-44.86
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)SC=N2)CC1	REAL250004894353	0	29	-1.0	-57.77	285.94	1.88	-55.89
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3SC=CN23)CC1	REAL250004894354	0	27	-1.0	-56.41	278.25	3.18	-53.23
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=C(C)S2)CC1	REAL250004894355	0	32	-1.0	-50.28	312.19	2.87	-47.41
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)CC1	REAL250004894356	0	29	-1.0	-53.01	268.74	1.78	-51.23
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(CCC)C=C2)CC1	REAL250004894357	0	33	-1.0	-62.23	308.37	2.82	-59.41
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C(C)CC)CC1	REAL250004894358	0	36	-1.0	-51.83	321.72	3.33	-48.50
C#CC1(S(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F)CC1	REAL250004894359	0	29	-1.0	-45.63	278.71	2.80	-42.83
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN2CC)CC1	REAL250004894360	0	31	-1.0	-56.90	286.72	4.36	-52.54
C#CC1(S(=O)(=O)[N-]C(=O)C2(CC(F)F)CCC2)CC1	REAL250004894361	0	33	-1.0	-55.55	298.53	3.64	-51.91
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)CC1	REAL250004894362	0	31	-1.0	-46.50	289.01	3.86	-42.64
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(CCCC3)O2)CC1	REAL250004894363	0	34	-1.0	-57.48	307.65	4.12	-53.36
C#CC1(S(=O)(=O)[N-]C(=O)CN2CCNC(=O)C2)CC1	REAL250004894364	0	33	-1.0	-57.90	296.25	-2.51	-60.41
C#CC1(S(=O)(=O)[N-]C(=O)C2NC(=O)CC2C)CC1	REAL250004894365	0	31	-1.0	-52.38	282.10	-0.19	-52.57
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)C(CC)C2)CC1	REAL250004894366	0	38	-1.0	-47.61	319.26	3.95	-43.66
C#CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC23CCC3)CC1	REAL250004894367	0	32	-1.0	-49.36	301.69	4.10	-45.26
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCOC3)CC1	REAL250004894368	0	35	-1.0	-51.88	306.02	2.25	-49.63
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCCC3=N2)CC1	REAL250004894369	0	33	-1.0	-60.69	303.05	3.50	-57.19
C#CC1(S(=O)(=O)[N-]C(=O)C2CNC(=O)CC2(C)C)CC1	REAL250004894370	0	37	-1.0	-47.81	313.74	0.58	-47.23
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2CCCC3)CC1	REAL250004894371	0	34	-1.0	-58.32	306.18	4.09	-54.23
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(CC)(CC)C2)CC1	REAL250004894372	0	39	-1.0	-53.16	324.30	4.67	-48.49
C#CC1(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)CC1	REAL250004894373	0	25	-1.0	-52.12	254.40	0.31	-51.81
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(C)C)CC1	REAL250004894374	0	37	-1.0	-53.76	312.30	4.72	-49.04
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CC=N2)CC1	REAL250004894375	0	33	-1.0	-59.84	307.34	3.67	-56.17
C#CC1(S(=O)(=O)[N-]C(=O)CCC=C(C)C)CC1	REAL250004894376	0	33	-1.0	-51.05	297.11	3.89	-47.16
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2OC)CC1	REAL250004894377	0	30	-1.0	-58.43	284.33	2.14	-56.29
C#CC1(S(=O)(=O)[N-]C(=O)CCCOC(C)=O)CC1	REAL250004894378	0	32	-1.0	-52.60	302.60	2.88	-49.72
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=NC(C)=C(C)O2)CC1	REAL250004894379	0	35	-1.0	-52.87	324.06	1.06	-51.81
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C3COC3)N=N2)CC1	REAL250004894380	0	31	-1.0	-54.26	297.16	-1.18	-55.44
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(CCF)C=C2)CC1	REAL250004894381	0	30	-1.0	-59.93	293.46	2.20	-57.73
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=C(F)N=C2)CC1	REAL250004894382	0	32	-1.0	-49.02	306.75	3.09	-45.93
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)CC1	REAL250004894383	0	32	-1.0	-47.64	289.18	2.61	-45.03
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CN=C(C)S2)CC1	REAL250004894384	0	29	-1.0	-51.45	290.79	2.10	-49.35
C#CC1(S(=O)(=O)[N-]C(=O)CC(CC)CCC)CC1	REAL250004894385	0	38	-1.0	-51.19	316.13	4.42	-46.77
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2CSC3)CC1	REAL250004894386	0	29	-1.0	-54.11	290.72	3.06	-51.05
C#CC1(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CC3)CC1	REAL250004894387	0	28	-1.0	-51.93	280.04	3.54	-48.39
C#CC1(S(=O)(=O)[N-]C(=O)C(F)C2=CC=C(F)C=C2)CC1	REAL250004894388	0	30	-1.0	-49.83	294.48	4.22	-45.61
C#CC1(S(=O)(=O)[N-]C(=O)CNC(=O)OCC=C)CC1	REAL250004894389	0	32	-1.0	-46.69	308.34	-0.26	-46.95
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(COC)C=CO2)CC1	REAL250004894390	0	31	-1.0	-54.34	296.37	1.24	-53.10
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3C=CCC(C3)C2)CC1	REAL250004894391	0	38	-1.0	-50.40	290.15	5.47	-44.93
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(OC)=C2)CC1	REAL250004894392	0	30	-1.0	-53.17	286.24	1.02	-52.15
C#CC1(S(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)CC1	REAL250004894393	0	29	-1.0	-51.22	275.77	-1.52	-52.74
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=NC(C)=CN2)CC1	REAL250004894394	0	33	-1.0	-53.62	306.79	2.20	-51.42
C#CC1(S(=O)(=O)[N-]C(=O)COC2CCCOC2)CC1	REAL250004894395	0	35	-1.0	-53.16	311.64	1.65	-51.51
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C(C)(C)C)C2)CC1	REAL250004894396	0	42	-1.0	-53.60	337.74	4.90	-48.70
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=NN(C)C(C)=C2)CC1	REAL250004894397	0	36	-1.0	-56.45	327.79	3.08	-53.37
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(F)=C2)CC1	REAL250004894398	0	27	-1.0	-54.19	272.03	1.15	-53.04
C#CC1(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(F)F)CC1	REAL250004894399	0	30	-1.0	-50.07	281.14	3.17	-46.90
C#CC1(S(=O)(=O)[N-]C(=O)[C@]23CCC[C@H]2CC(=O)C3)CC1	REAL250004894400	0	36	-1.0	-49.14	311.67	3.68	-45.46
C#CC1(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)CC1	REAL250004894401	0	30	-1.0	-50.00	283.62	3.51	-46.49
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=C(Cl)C=N2)CC1	REAL250004894402	0	25	-1.0	-54.85	269.97	1.33	-53.52
C#CC1(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)CC1	REAL250004894403	0	26	-1.0	-49.98	256.50	-2.27	-52.25
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)CC1	REAL250004894404	0	26	-1.0	-49.87	256.49	-2.27	-52.14
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)N(CC)N=C2)CC1	REAL250004894405	0	36	-1.0	-55.68	325.78	3.27	-52.41
C#CC1(S(=O)(=O)[N-]C(=O)CC(CC)C2CC2)CC1	REAL250004894406	0	36	-1.0	-51.18	311.84	4.60	-46.58
C#CC1(S(=O)(=O)[N-]C(=O)C(C)=CC2CC2)CC1	REAL250004894407	0	31	-1.0	-54.81	285.43	4.04	-50.77
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(=O)N3)C2)CC1	REAL250004894408	0	32	-1.0	-57.29	293.51	-0.69	-57.98
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC3=NN=NN3C2)CC1	REAL250004894409	0	32	-1.0	-45.29	294.14	1.16	-44.13
C#CC1(S(=O)(=O)[N-]C(=O)CCOC2CC2)CC1	REAL250004894410	0	31	-1.0	-49.04	289.97	1.96	-47.08
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2COC)CC1	REAL250004894411	0	31	-1.0	-53.21	292.54	0.22	-52.99
C#CC1(S(=O)(=O)[N-]C(=O)CN2N=NN=C2C2CC2)CC1	REAL250004894412	0	32	-1.0	-53.05	305.86	2.03	-51.02
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=N2)CC1	REAL250004894413	0	29	-1.0	-53.21	286.37	2.93	-50.28
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)C2CCOCC2)CC1	REAL250004894414	0	40	-1.0	-52.82	324.74	3.06	-49.76
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)CC1	REAL250004894415	0	29	-1.0	-49.22	282.08	-0.68	-49.90
C#CC1(S(=O)(=O)[N-]C(=O)CCC2CCC(=O)NC2)CC1	REAL250004894416	0	37	-1.0	-51.87	323.55	1.12	-50.75
C#CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C2CCC2)CC1	REAL250004894417	0	33	-1.0	-51.06	305.76	3.52	-47.54
C#CC1(S(=O)(=O)[N-]C(=O)C(F)CC2CCCC2)CC1	REAL250004894418	0	36	-1.0	-50.34	315.95	4.56	-45.78
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCCO3)CC1	REAL250004894419	0	35	-1.0	-55.98	306.71	2.47	-53.51
C#CC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3CC(OC)[C@H]3C2)CC1	REAL250004894420	0	38	-1.0	-58.54	323.50	3.29	-55.25
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC3=CC=CC=C32)CC1	REAL250004894421	0	34	-1.0	-53.63	306.48	5.18	-48.45
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)CC2)CC1	REAL250004894422	0	40	-1.0	-52.67	330.07	5.33	-47.34
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)CC1	REAL250004894423	0	30	-1.0	-48.88	276.78	3.07	-45.81
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)CC1	REAL250004894424	0	36	-1.0	-53.78	306.72	4.16	-49.62
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)OC=C2C)CC1	REAL250004894425	0	33	-1.0	-57.64	309.48	3.66	-53.98
C#CC1(S(=O)(=O)[N-]C(=O)C23CCCC2CCC3)CC1	REAL250004894426	0	37	-1.0	-56.10	307.61	4.63	-51.47
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC(OC)=C2)CC1	REAL250004894427	0	33	-1.0	-52.01	310.67	0.87	-51.14
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)CCOC)CC1	REAL250004894428	0	39	-1.0	-48.59	325.17	2.49	-46.10
C#CC1(S(=O)(=O)[N-]C(=O)C(C)SCC)CC1	REAL250004894429	0	30	-1.0	-53.45	287.16	3.03	-50.42
C#CC1(S(=O)(=O)[N-]C(=O)CC2COCCO2)CC1	REAL250004894430	0	32	-1.0	-55.21	289.08	1.04	-54.17
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F)CC1	REAL250004894431	0	35	-1.0	-48.28	301.02	3.50	-44.78
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(C)(CC)C2)CC1	REAL250004894432	0	36	-1.0	-52.86	308.27	4.15	-48.71
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)CC1	REAL250004894433	0	29	-1.0	-48.55	273.56	2.70	-45.85
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC=C2C)CC1	REAL250004894434	0	32	-1.0	-51.42	294.65	2.98	-48.44
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC3=CC=NN32)CC1	REAL250004894435	0	34	-1.0	-57.08	304.46	3.01	-54.07
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCC3=C2)CC1	REAL250004894436	0	33	-1.0	-54.82	302.24	3.62	-51.20
C#CC1(S(=O)(=O)[N-]C(=O)CC2OCCC2(C)C)CC1	REAL250004894437	0	37	-1.0	-57.30	314.26	3.05	-54.25
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=NN=C(C)N2C)CC1	REAL250004894438	0	35	-1.0	-55.59	320.88	3.77	-51.82
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(CC)N=C2C)CC1	REAL250004894439	0	34	-1.0	-47.62	311.41	2.71	-44.91
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@@H]3CCCC[C@@H]32)CC1	REAL250004894440	0	38	-1.0	-52.10	313.70	2.80	-49.30
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC(C)=N2)CC1	REAL250004894441	0	31	-1.0	-54.32	296.06	2.00	-52.32
C#CC1(S(=O)(=O)[N-]C(=O)C2(C3CCCCO3)CC2)CC1	REAL250004894442	0	38	-1.0	-51.49	323.73	3.85	-47.64
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)SN=C2)CC1	REAL250004894443	0	26	-1.0	-48.03	264.86	1.92	-46.11
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC=N2)CC1	REAL250004894444	0	29	-1.0	-54.66	286.24	1.28	-53.38
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSC(CCC)=N2)CC1	REAL250004894445	0	32	-1.0	-58.01	312.34	2.61	-55.40
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(F)C(F)=C2)CC1	REAL250004894446	0	26	-1.0	-42.88	269.39	1.74	-41.14
C#CC1(S(=O)(=O)[N-]C(=O)C(OC)C(=O)OC)CC1	REAL250004894447	0	30	-1.0	-53.77	291.51	1.69	-52.08
C#CC1(S(=O)(=O)[N-]C(=O)[C@@]2(C)C[C@H]2C(=O)OC)CC1	REAL250004894448	0	33	-1.0	-62.95	309.10	3.05	-59.90
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC3=CC=CC=C32)CC1	REAL250004894449	0	34	-1.0	-53.32	306.44	5.18	-48.14
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=CC(OC)=C2F)CC1	REAL250004894450	0	30	-1.0	-64.20	291.70	1.02	-63.18
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(CC#N)C=C2)CC1	REAL250004894451	0	28	-1.0	-68.46	286.25	1.80	-66.66
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCOC3=C2)CC1	REAL250004894452	0	32	-1.0	-59.11	297.55	3.39	-55.72
C#CC1(S(=O)(=O)[N-]C(=O)CC2C[C@@H]3COC[C@H]23)CC1	REAL250004894453	0	35	-1.0	-53.82	305.65	2.47	-51.35
C#CC1(S(=O)(=O)[N-]C(=O)CN2N=NC(C3CC3)=N2)CC1	REAL250004894454	0	32	-1.0	-54.02	307.83	1.68	-52.34
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(CC)C=N2)CC1	REAL250004894455	0	29	-1.0	-65.18	281.86	2.68	-62.50
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC#N)CC1	REAL250004894456	0	28	-1.0	-51.09	281.81	2.29	-48.80
C#CC1(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)CC1	REAL250004894457	0	32	-1.0	-49.94	288.99	3.21	-46.73
C#CC1(S(=O)(=O)[N-]C(=O)CCC(=C)Cl)CC1	REAL250004894458	0	27	-1.0	-48.86	275.41	3.00	-45.86
C#CC1(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)CC1	REAL250004894459	0	36	-1.0	-52.17	308.21	4.40	-47.77
C#CC1(S(=O)(=O)[N-]C(=O)CCCC2CCC2)CC1	REAL250004894460	0	36	-1.0	-51.04	315.29	4.77	-46.27
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)CC1	REAL250004894461	0	36	0.0	-55.72	305.21	3.45	-52.27
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)CC1	REAL250004894461	1	36	0.0	-43.66	298.96	3.63	-40.03
C#CC1(S(=O)(=O)[N-]C(=O)C(C)CN2C=CN=C2)CC1	REAL250004894462	0	33	-1.0	-47.16	302.79	4.19	-42.97
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3OC=CC3=C2)CC1	REAL250004894463	0	29	-1.0	-53.27	284.03	0.82	-52.45
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)CC=C)CC1	REAL250004894464	0	36	-1.0	-48.97	306.43	4.04	-44.93
C#CC1(S(=O)(=O)[N-]C(=O)CC(CC)OC)CC1	REAL250004894465	0	33	-1.0	-53.25	292.24	2.55	-50.70
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H](OC(C)(C)C)C2)CC1	REAL250004894466	0	40	-1.0	-55.17	341.40	3.54	-51.63
C#CC1(S(=O)(=O)[N-]C(=O)CC(CC)C2CCC2)CC1	REAL250004894467	0	39	-1.0	-51.74	323.85	4.97	-46.77
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN=C2C)CC1	REAL250004894468	0	33	-1.0	-53.77	306.74	3.38	-50.39
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=C2C)CC1	REAL250004894469	0	33	-1.0	-52.51	306.88	3.41	-49.10
C#CC1(S(=O)(=O)[N-]C(=O)C(C)=CC2=CC=CS2)CC1	REAL250004894470	0	31	-1.0	-53.72	295.79	4.22	-49.50
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC(C3)C2)CC1	REAL250004894471	0	37	-1.0	-46.92	285.70	4.48	-42.44
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)CC1	REAL250004894472	0	32	-1.0	-46.37	290.35	2.50	-43.87
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)CC1	REAL250004894473	0	33	-1.0	-53.58	296.44	3.92	-49.66
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(CCC)N=CO2)CC1	REAL250004894474	0	32	-1.0	-53.28	299.79	0.23	-53.05
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2C)CC1	REAL250004894475	0	32	-1.0	-58.89	295.18	2.86	-56.03
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H](N3C=CN=N3)C2)CC1	REAL250004894476	0	33	-1.0	-50.73	301.60	1.75	-48.98
C#CC1(S(=O)(=O)[N-]C(=O)CC2(C=C)CCOCC2)CC1	REAL250004894477	0	38	-1.0	-48.80	312.19	2.47	-46.33
C#CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CNC3=CN=C2)CC1	REAL250004894478	0	30	-1.0	-62.49	285.49	1.73	-60.76
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)(C)CC2)CC1	REAL250004894479	0	42	-1.0	-54.00	333.57	4.91	-49.09
C#CC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)CC1	REAL250004894480	0	32	-1.0	-50.77	290.28	1.56	-49.21
C#CC1(S(=O)(=O)[N-]C(=O)C23CC(CO2)CCC3)CC1	REAL250004894481	0	35	-1.0	-55.93	296.35	2.25	-53.68
C#CC1(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)CC1	REAL250004894482	0	29	-1.0	-55.50	268.22	1.09	-54.41
C#CC1(S(=O)(=O)[N-]C(=O)C23CCOC2CCOC3)CC1	REAL250004894483	0	36	-1.0	-56.06	304.75	1.68	-54.38
C#CC1(S(=O)(=O)[N-]C(=O)C2(CC(C)=O)CCCC2)CC1	REAL250004894484	0	38	-1.0	-64.99	325.53	4.45	-60.54
C#CC1(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CCCO2)CC1	REAL250004894485	0	38	-1.0	-49.24	326.26	3.88	-45.36
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCCC(C#N)C2)CC1	REAL250004894486	0	37	-1.0	-50.14	324.05	4.66	-45.48
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=NC=C(F)C=N2)CC1	REAL250004894487	0	31	-1.0	-51.13	301.90	2.20	-48.93
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)CC1	REAL250004894488	0	31	-1.0	-51.95	278.09	3.58	-48.37
C#CC1(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)CC1	REAL250004894489	0	29	-1.0	-51.12	274.70	2.29	-48.83
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=CN=NN32)CC1	REAL250004894490	0	29	-1.0	-60.97	281.78	2.18	-58.79
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C#C)CC2)CCCC1	REAL250004894491	0	35	-1.0	-55.72	312.08	4.62	-51.10
C#CC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCCO2)CC1	REAL250004894492	0	31	-1.0	-49.93	290.38	1.55	-48.38
C#CC1(S(=O)(=O)[N-]C(=O)C2(N3C=NC=N3)CC2)CC1	REAL250004894493	0	30	-1.0	-45.60	282.63	4.32	-41.28
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=NC=CC=C2C)CC1	REAL250004894494	0	33	-1.0	-57.52	309.03	3.66	-53.86
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSC=C2CC)CC1	REAL250004894495	0	30	-1.0	-54.42	290.27	3.77	-50.65
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)CC1	REAL250004894496	0	36	-1.0	-53.61	311.97	4.36	-49.25
C#CC1(S(=O)(=O)[N-]C(=O)C2=NNC(=O)C(C)=C2)CC1	REAL250004894497	0	29	-1.0	-47.19	282.22	-0.42	-47.61
C#CC1(S(=O)(=O)[N-]C(=O)C2=C3C=CC=CN3N=N2)CC1	REAL250004894498	0	29	-1.0	-64.99	283.64	1.76	-63.23
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCC(C)C(C)C2)CC1	REAL250004894499	0	42	-1.0	-51.66	341.95	5.47	-46.19
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)CC1	REAL250004894500	0	28	-1.0	-49.80	273.72	2.14	-47.66
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)CC1	REAL250004894501	0	30	-1.0	-44.10	281.52	2.55	-41.55
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)CC1	REAL250004894502	0	31	-1.0	-54.71	294.02	4.64	-50.07
C#CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)OC)CC2C)CC1	REAL250004894503	0	33	-1.0	-50.41	302.72	3.50	-46.91
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSC3=CN=CN32)CC1	REAL250004894504	0	27	-1.0	-47.43	276.97	3.85	-43.58
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)N=C2C)CC1	REAL250004894505	0	30	-1.0	-45.96	293.87	2.65	-43.31
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C(C)(C)C)O2)CC1	REAL250004894506	0	35	-1.0	-54.65	322.57	1.19	-53.46
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC=CC=C3C2)CC1	REAL250004894507	0	32	-1.0	-55.52	300.99	5.21	-50.31
C#CC1(S(=O)(=O)[N-]C(=O)C2(COC)CC=CCC2)CC1	REAL250004894508	0	38	-1.0	-55.68	327.07	3.03	-52.65
C#CC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)CC1	REAL250004894509	0	32	-1.0	-55.25	290.07	1.60	-53.65
C#CC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCCO2)CC1	REAL250004894510	0	35	-1.0	-55.89	307.34	2.98	-52.91
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)CC1	REAL250004894511	0	30	-1.0	-49.05	278.24	3.12	-45.93
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=CN(C)C2=O)CC1	REAL250004894512	0	29	-1.0	-67.41	279.87	2.38	-65.03
C#CC1(S(=O)(=O)[N-]C(=O)C(CCC=C)CC(C)C)CC1	REAL250004894513	0	42	-1.0	-52.30	348.81	5.60	-46.70
C#CC1(S(=O)(=O)[N-]C(=O)C(CC=C)CC(C)C)CC1	REAL250004894514	0	39	-1.0	-51.08	332.33	5.34	-45.74
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)CC1	REAL250004894515	0	31	-1.0	-56.24	281.35	2.34	-53.90
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3N=CC=CN23)CC1	REAL250004894516	0	29	-1.0	-58.81	281.81	4.70	-54.11
C#CC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3C)CC1	REAL250004894517	0	35	-1.0	-50.42	306.45	2.54	-47.88
C#CC1(S(=O)(=O)[N-]C(=O)C23COC(C=CC2)C3)CC1	REAL250004894518	0	33	-1.0	-51.14	291.12	1.99	-49.15
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CCC3)ON=C2)CC1	REAL250004894519	0	33	-1.0	-49.62	305.18	3.79	-45.83
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C#C)CC2)=C1	REAL250004894520	0	29	-1.0	-57.38	288.94	4.73	-52.65
C#CC1(S(=O)(=O)[N-]C(=O)[C@H](C)C2=CC=C(F)C=C2)CC1	REAL250004894521	0	33	-1.0	-49.75	307.41	4.70	-45.05
C#CC1(S(=O)(=O)[N-]C(=O)C23COC(C2)CCC3)CC1	REAL250004894522	0	35	-1.0	-51.87	295.37	2.07	-49.80
C#CC1(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)CC1	REAL250004894523	0	32	-1.0	-56.06	284.43	1.67	-54.39
C#CC1(S(=O)(=O)[N-]C(=O)C23CCC(C)(C2)OC3)CC1	REAL250004894524	0	35	-1.0	-51.71	305.77	2.16	-49.55
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)CC1	REAL250004894525	0	31	-1.0	-52.59	289.93	3.91	-48.68
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN3CC(F)CC3=C2)CC1	REAL250004894526	0	31	-1.0	-60.80	295.86	2.13	-58.67
C#CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)CC1	REAL250004894527	0	31	-1.0	-48.26	289.96	3.29	-44.97
C#CC1(S(=O)(=O)[N-]C(=O)[C@H](C)C2=CC=CC(C)=C2)CC1	REAL250004894529	0	36	-1.0	-53.19	322.41	5.31	-47.88
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(OC)C=C2C)CC1	REAL250004894530	0	33	-1.0	-49.56	305.06	0.90	-48.66
C#CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)CC1	REAL250004894531	0	34	-1.0	-51.81	295.93	4.30	-47.51
C#CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC3C=CC2C3)CC1	REAL250004894532	0	33	-1.0	-49.42	299.31	3.90	-45.52
C#CC1(S(=O)(=O)[N-]C(=O)C=CCOCCOC)CC1	REAL250004894533	0	35	-1.0	-57.05	326.50	1.03	-56.02
C#CC1(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)CC1	REAL250004894534	0	34	-1.0	-52.10	298.64	4.20	-47.90
C#CC1(S(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C)CC1	REAL250004894535	0	38	-1.0	-50.98	307.52	3.99	-46.99
C#CC1(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CS2)CC1	REAL250004894536	0	30	-1.0	-51.76	293.48	3.82	-47.94
C#CC1(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)CC1	REAL250004894537	0	31	-1.0	-52.53	277.68	3.83	-48.70
C#CC1(S(=O)(=O)[N-]C(=O)C(CC)N2C=NC=N2)CC1	REAL250004894538	0	32	-1.0	-46.22	296.00	3.93	-42.29
C#CC1(S(=O)(=O)[N-]C(=O)CN2N=C(C)C(C)=C2C)CC1	REAL250004894539	0	36	-1.0	-57.18	325.69	3.17	-54.01
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C#C)CC2)CCOC1	REAL250004894540	0	33	-1.0	-50.94	299.77	2.50	-48.44
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C(C)=O)=N2)CC1	REAL250004894541	0	28	-1.0	-62.83	292.27	0.95	-61.88
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)CC1	REAL250004894542	0	32	-1.0	-55.26	294.24	2.01	-53.25
C#CC1(S(=O)(=O)[N-]C(=O)C=CC=CCC)CC1	REAL250004894543	0	31	-1.0	-53.61	293.93	3.96	-49.65
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN3N=CC=C3C=C2)CC1	REAL250004894544	0	30	-1.0	-53.94	288.85	3.33	-50.61
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC3=NN=CN32)CC1	REAL250004894545	0	33	-1.0	-50.16	296.00	4.40	-45.76
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCCC(C)(C)O2)CC1	REAL250004894546	0	40	-1.0	-56.35	332.93	4.15	-52.20
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2CC)CC1	REAL250004894547	0	34	-1.0	-50.73	304.47	2.07	-48.66
C#CC1(S(=O)(=O)[N-]C(=O)CC2CC=CC2)CC1	REAL250004894548	0	31	-1.0	-51.81	280.12	3.66	-48.15
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=C2CCC3)CC1	REAL250004894549	0	33	-1.0	-54.07	299.54	3.57	-50.50
C#CC1(S(=O)(=O)[N-]C(=O)C(OC)C2=CC=CN=C2)CC1	REAL250004894550	0	33	-1.0	-56.09	311.32	2.37	-53.72
C#CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC(=O)N2)CC1	REAL250004894551	0	33	-1.0	-51.92	310.13	1.72	-50.20
C#CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C)=C2CC)CC1	REAL250004894552	0	33	-1.0	-55.44	311.30	4.55	-50.89
C#CC1(S(=O)(=O)[N-]C(=O)C2CCOC(=O)CC2)CC1	REAL250004894553	0	33	-1.0	-53.38	294.47	2.86	-50.52
C#CC1(S(=O)(=O)[N-]C(=O)CCCCCF)CC1	REAL250004894554	0	32	-1.0	-51.83	295.16	3.61	-48.22
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N(CC)N=N2)CC1	REAL250004894555	0	32	-1.0	-56.97	298.54	1.06	-55.91
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)CC1	REAL250004894556	0	27	-1.0	-50.73	263.18	0.67	-50.06
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)C(C)=C2)CC1	REAL250004894557	0	33	-1.0	-49.83	307.51	2.98	-46.85
C#CC1(S(=O)(=O)[N-]C(=O)CN2N=NN=C2C)CC1	REAL250004894558	0	28	-1.0	-52.66	274.94	0.56	-52.10
C#CC1(S(=O)(=O)[N-]C(=O)CC2CC(C(F)F)C2)CC1	REAL250004894559	0	33	-1.0	-50.85	303.68	4.05	-46.80
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)CC1	REAL250004894560	0	29	-1.0	-52.12	278.46	0.45	-51.67
C#CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)CC1	REAL250004894561	0	28	-1.0	-56.07	269.63	3.23	-52.84
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)CC1	REAL250004894562	0	25	-1.0	-54.75	259.61	0.91	-53.84
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC2CC2)CC1	REAL250004894563	0	34	-1.0	-50.78	305.17	4.19	-46.59
C#CC1(S(=O)(=O)[N-]C(=O)C2CCOCC2(C)C)CC1	REAL250004894564	0	37	-1.0	-50.06	304.89	2.21	-47.85
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=NN=CN32)CC1	REAL250004894565	0	29	-1.0	-50.28	278.85	4.83	-45.45
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)CO2)CC1	REAL250004894566	0	31	-1.0	-53.95	290.44	2.58	-51.37
C#CC1(S(=O)(=O)[N-]C(=O)CC2OCCCC2(C)C)CC1	REAL250004894567	0	40	-1.0	-55.56	327.79	3.80	-51.76
C#CC1(S(=O)(=O)[N-]C(=O)CN2N=NC(C)=N2)CC1	REAL250004894568	0	28	-1.0	-53.02	276.39	0.18	-52.84
C#CC1(S(=O)(=O)[N-]C(=O)C23CCC(C)(CC2)CO3)CC1	REAL250004894569	0	38	-1.0	-56.25	318.87	2.90	-53.35
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C=COC3=C2)CC1	REAL250004894570	0	30	-1.0	-57.80	288.90	3.89	-53.91
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)NC2=O)CC1	REAL250004894571	0	33	-1.0	-69.38	303.78	1.93	-67.45
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(CC)C(C)=C2)CC1	REAL250004894572	0	33	-1.0	-63.33	307.53	2.57	-60.76
C#CC1(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)CC1	REAL250004894573	0	34	-1.0	-52.21	295.93	4.43	-47.78
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN2CCC)CC1	REAL250004894574	0	34	-1.0	-56.97	304.50	4.98	-51.99
C#CC1(S(=O)(=O)[N-]C(=O)C2=CCCOC2)CC1	REAL250004894575	0	29	-1.0	-53.33	268.80	1.33	-52.00
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN3N=NC=C3C=C2)CC1	REAL250004894576	0	29	-1.0	-51.78	283.55	2.04	-49.74
C#CC1(S(=O)(=O)[N-]C(=O)CCNC2=CN=CN=C2)CC1	REAL250004894577	0	33	-1.0	-49.59	309.00	1.11	-48.48
C#CC1(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)C2)CC1	REAL250004894578	0	37	-1.0	-52.28	320.85	5.06	-47.22
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC3=CC=NN3C2)CC1	REAL250004894579	0	34	-1.0	-50.40	305.56	2.69	-47.71
C#CC1(S(=O)(=O)[N-]C(=O)COC2=CN(C)N=C2)CC1	REAL250004894580	0	31	-1.0	-55.25	297.79	1.69	-53.56
C#CC1(S(=O)(=O)[N-]C(=O)C2(C=C)CCC2)CC1	REAL250004894581	0	31	-1.0	-53.89	279.10	3.73	-50.16
C#CC1(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)CC1	REAL250004894582	0	32	-1.0	-51.46	284.07	1.55	-49.91
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C(C)C)CC1	REAL250004894583	0	39	-1.0	-53.49	321.47	4.66	-48.83
C#CC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)CC1	REAL250004894584	0	31	-1.0	-54.69	282.69	3.75	-50.94
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=C2)CC1	REAL250004894585	0	30	-1.0	-52.31	289.05	2.90	-49.41
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)CC23CCC3)CC1	REAL250004894586	0	36	-1.0	-49.38	314.20	3.72	-45.66
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3=CC=CN=C3C2)CC1	REAL250004894587	0	33	-1.0	-52.70	301.24	3.40	-49.30
C#CC1(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)CC1	REAL250004894588	0	25	-1.0	-51.48	252.67	1.46	-50.02
C#CC1(S(=O)(=O)[N-]C(=O)C(C)C2CCOC2)CC1	REAL250004894589	0	34	-1.0	-51.63	296.57	1.74	-49.89
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)CC1	REAL250004894590	0	31	-1.0	-52.98	277.20	3.66	-49.32
C#CC1(S(=O)(=O)[N-]C(=O)C2COC3COCC32)CC1	REAL250004894591	0	33	-1.0	-52.20	286.20	-0.15	-52.35
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)CC1	REAL250004894592	0	29	-1.0	-59.23	279.04	2.31	-56.92
C#CC1(S(=O)(=O)[N-]C(=O)CC2OCCC2C)CC1	REAL250004894593	0	34	-1.0	-57.00	294.54	2.54	-54.46
C#CC1(S(=O)(=O)[N-]C(=O)CC2CC(OC)C2(C)C)CC1	REAL250004894594	0	40	-1.0	-55.16	340.40	3.33	-51.83
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(C)=C2)CC1	REAL250004894595	0	30	-1.0	-63.27	284.89	1.68	-61.59
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(=C)C3)C2)CC1	REAL250004894596	0	35	-1.0	-51.98	313.18	4.82	-47.16
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC3C2C3(F)F)CC1	REAL250004894597	0	31	-1.0	-50.97	289.28	3.87	-47.10
C#CC1(S(=O)(=O)[N-]C(=O)CC23CCC(CC2)C3)CC1	REAL250004894598	0	37	-1.0	-52.76	307.41	4.65	-48.11
C#CC1(S(=O)(=O)[N-]C(=O)CCCOCCC)CC1	REAL250004894599	0	36	-1.0	-52.21	322.60	2.75	-49.46
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN3C=NN=C3C=N2)CC1	REAL250004894600	0	28	-1.0	-50.36	278.47	2.90	-47.46
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C)CC1	REAL250004894601	0	41	-1.0	-50.82	329.01	4.61	-46.21
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(OC)C3)C2)CC1	REAL250004894602	0	38	-1.0	-51.96	333.09	3.24	-48.72
C#CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](OC)C3)CC1	REAL250004894603	0	32	-1.0	-58.48	296.43	2.12	-56.36
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)OC2)CC1	REAL250004894604	0	37	-1.0	-50.63	312.00	2.45	-48.18
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCCNC(=O)C2)CC1	REAL250004894605	0	37	-1.0	-65.69	316.38	0.96	-64.73
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CC2C(F)(F)F)CC1	REAL250004894606	0	30	-1.0	-53.73	283.99	3.56	-50.17
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCCC23CCC3)CC1	REAL250004894607	0	40	-1.0	-53.95	322.19	5.32	-48.63
C#CC1(S(=O)(=O)[N-]C(=O)C23COC(C)(C2)CCC3)CC1	REAL250004894608	0	38	-1.0	-51.26	316.49	2.78	-48.48
C#CC1(S(=O)(=O)[N-]C(=O)C23CCCC2C3(F)F)CC1	REAL250004894609	0	31	-1.0	-53.15	290.85	3.84	-49.31
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CO2)CC1	REAL250004894610	0	31	-1.0	-58.33	291.80	3.55	-54.78
C#CC1(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)CC1	REAL250004894611	0	34	-1.0	-55.73	295.24	2.79	-52.94
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(OC)=N2)CC1	REAL250004894612	0	33	-1.0	-58.01	309.73	1.11	-56.90
C#CC1(S(=O)(=O)[N-]C(=O)C2C3C4CC2C(=O)C43)CC1	REAL250004894613	0	31	-1.0	-48.34	284.52	3.15	-45.19
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CN3N=NC=C23)CC1	REAL250004894614	0	29	-1.0	-53.07	281.50	2.25	-50.82
C#CC1(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)CC1	REAL250004894615	0	34	-1.0	-51.97	304.35	4.60	-47.37
C#CC1(S(=O)(=O)[N-]C(=O)CC2=CC(C)=NN2C)CC1	REAL250004894616	0	33	-1.0	-53.36	306.28	2.23	-51.13
C#CC1(S(=O)(=O)[N-]C(=O)C(C)CC(C)CC)CC1	REAL250004894617	0	38	-1.0	-51.88	319.63	4.35	-47.53
C#CC1(S(=O)(=O)[N-]C(=O)C23CCC(F)(CC2)C3)CC1	REAL250004894618	0	34	-1.0	-51.75	299.46	4.01	-47.74
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)CC(F)(F)F)CC1	REAL250004894619	0	32	-1.0	-50.44	296.72	3.46	-46.98
C#CC1(S(=O)(=O)[N-]C(=O)C2CC23CC(C)(C)C3)CC1	REAL250004894620	0	37	-1.0	-54.23	320.41	4.93	-49.30
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC23CCC3)CC1	REAL250004894621	0	37	-1.0	-54.98	311.11	4.68	-50.30
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3=NN=C(C)N3C2)CC1	REAL250004894622	0	33	-1.0	-48.23	302.92	3.55	-44.68
C#CC1(S(=O)(=O)[N-]C(=O)CC23CC(C)(C2)OC3)CC1	REAL250004894623	0	35	-1.0	-53.28	306.77	2.30	-50.98
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C3C=CC=CN23)CC1	REAL250004894624	0	30	-1.0	-59.95	286.09	4.13	-55.82
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCCCC[C@H]23)CC1	REAL250004894625	0	40	-1.0	-54.38	321.80	5.06	-49.32
C#CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)CC1	REAL250004894626	0	31	-1.0	-55.22	283.99	3.79	-51.43
C#CC1(S(=O)(=O)[N-]C(=O)CCC23CCC(CC2)C3)CC1	REAL250004894627	0	40	-1.0	-51.31	332.53	5.44	-45.87
C#CC1(S(=O)(=O)[N-]C(=O)CC23CC(C2)C(=O)NC3)CC1	REAL250004894628	0	35	-1.0	-50.95	307.11	0.59	-50.36
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)C(C#N)=C2)CC1	REAL250004894629	0	30	-1.0	-47.56	296.88	2.62	-44.94
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)CC1	REAL250004894630	0	27	-1.0	-57.82	262.41	2.29	-55.53
C#CC1(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)CC1	REAL250004894631	0	30	-1.0	-50.33	274.89	3.20	-47.13
C#CC1(S(=O)(=O)[N-]C(=O)C(F)C2CCOC2)CC1	REAL250004894632	0	31	-1.0	-48.13	281.55	1.20	-46.93
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(CC)O2)CC1	REAL250004894633	0	37	-1.0	-56.97	318.67	3.69	-53.28
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)CO2)CC1	REAL250004894634	0	35	-1.0	-56.43	307.39	3.39	-53.04
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC(F)C3)C2)CC1	REAL250004894635	0	34	-1.0	-54.27	306.25	4.38	-49.89
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CN=NN3C=C2)CC1	REAL250004894636	0	29	-1.0	-48.76	283.13	2.11	-46.65
C#CC1(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)CC1	REAL250004894637	0	29	-1.0	-50.85	268.44	0.95	-49.90
C#CC1(S(=O)(=O)[N-]C(=O)CSC2=CN(C)N=C2)CC1	REAL250004894638	0	31	-1.0	-52.82	307.79	2.42	-50.40
C#CC1(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)CO2)CC1	REAL250004894639	0	38	-1.0	-56.78	327.71	3.77	-53.01
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CCF)C=C2)CC1	REAL250004894640	0	33	-1.0	-55.02	311.19	5.12	-49.90
C#CC1(S(=O)(=O)[N-]C(=O)C2CC3=CSC=C3C2)CC1	REAL250004894641	0	31	-1.0	-50.71	296.52	4.14	-46.57
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)(C)CC2)CC1	REAL250004894642	0	42	-1.0	-52.87	324.21	4.89	-47.98
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(C)C)CC2)CC1	REAL250004894643	0	42	-1.0	-53.55	335.59	5.20	-48.35
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(OC)=CN=N2)CC1	REAL250004894644	0	29	-1.0	-55.30	282.36	-0.17	-55.47
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)(F)F)CC1	REAL250004894645	0	30	-1.0	-51.30	288.06	3.48	-47.82
C#CC1(S(=O)(=O)[N-]C(=O)C2CNC(=O)CC2C)CC1	REAL250004894646	0	34	-1.0	-48.36	301.38	0.11	-48.25
C#CC1(S(=O)(=O)[N-]C(=O)C2(F)C(C)(C)C2(C)C)CC1	REAL250004894647	0	36	-1.0	-52.00	307.40	4.04	-47.96
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)CC1	REAL250004894648	0	31	-1.0	-54.01	276.26	1.09	-52.92
C#CC1(S(=O)(=O)[N-]C(=O)CC2COC(C)(C)C2)CC1	REAL250004894649	0	37	-1.0	-51.66	319.55	2.69	-48.97
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)NC2=O)CC1	REAL250004894650	0	33	-1.0	-61.59	300.83	0.89	-60.70
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCCC(=O)C2)CC1	REAL250004894651	0	35	-1.0	-51.14	300.57	3.26	-47.88
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(C#N)(OC)C2)CC1	REAL250004894652	0	32	-1.0	-49.64	301.74	1.50	-48.14
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)O2)CC1	REAL250004894653	0	35	-1.0	-57.63	308.30	3.57	-54.06
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC(C)CC2)CC1	REAL250004894654	0	39	-1.0	-52.29	317.01	4.75	-47.54
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCC3=C2)CC1	REAL250004894655	0	31	-1.0	-58.73	289.37	4.91	-53.82
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)CC1	REAL250004894656	0	27	-1.0	-50.48	261.61	2.84	-47.64
C#CC1(S(=O)(=O)[N-]C(=O)C2=NC3=NC=CN3C=C2)CC1	REAL250004894657	0	29	-1.0	-61.21	284.11	4.54	-56.67
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC(C(=O)OC)C2)CC1	REAL250004894658	0	36	-1.0	-54.30	320.95	3.62	-50.68
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(Cl)C(C)=NN2)CC1	REAL250004894659	0	27	-1.0	-48.04	279.67	0.93	-47.11
C#CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)CC1	REAL250004894660	0	27	-1.0	-43.33	272.98	1.67	-41.66
C#CC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OCC3)CC1	REAL250004894661	0	35	-1.0	-51.94	302.67	2.27	-49.67
C#CC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)CC1	REAL250004894662	0	33	-1.0	-52.35	300.10	3.21	-49.14
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCCNC2=O)CC1	REAL250004894663	0	37	-1.0	-64.30	311.90	0.63	-63.67
C#CC1(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)CC1	REAL250004894664	0	32	-1.0	-52.84	290.76	2.85	-49.99
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(C3CCC3)C2)CC1	REAL250004894665	0	37	-1.0	-53.11	320.61	5.16	-47.95
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCC3(CCC3)C2)CC1	REAL250004894666	0	40	-1.0	-53.60	330.10	5.34	-48.26
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)CC1	REAL250004894667	0	34	-1.0	-52.35	294.31	4.02	-48.33
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2COC3)CC1	REAL250004894668	0	32	-1.0	-56.75	295.17	2.81	-53.94
C#CC1(S(=O)(=O)[N-]C(=O)C2CCSC(C)C2)CC1	REAL250004894669	0	34	-1.0	-49.06	298.02	4.23	-44.83
C#CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)CC1	REAL250004894670	0	34	-1.0	-55.17	296.46	4.47	-50.70
C#CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC=NC=C3)CC2)CC1	REAL250004894671	0	33	-1.0	-52.13	299.61	4.17	-47.96
C#CC1(S(=O)(=O)[N-]C(=O)C23CCC(OC)(CC2)C3)CC1	REAL250004894672	0	38	-1.0	-54.14	323.75	2.74	-51.40
C#CC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)CC1	REAL250004894673	0	32	-1.0	-50.74	289.61	3.23	-47.51
C#CC1(S(=O)(=O)[N-]C(=O)CCC2CC(OC)C2)CC1	REAL250004894674	0	37	-1.0	-52.96	327.27	2.94	-50.02
C#CC1(S(=O)(=O)[N-]C(=O)C2=NOC(CC)=C2C)CC1	REAL250004894675	0	32	-1.0	-56.81	300.30	2.94	-53.87
C#CC1(S(=O)(=O)[N-]C(=O)C2(F)CC3(CCC3)C2)CC1	REAL250004894676	0	34	-1.0	-51.28	306.09	4.32	-46.96
C#CC1(S(=O)(=O)[N-]C(=O)C2=NNC=C2C2CCC2)CC1	REAL250004894677	0	34	-1.0	-51.48	307.41	2.48	-49.00
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C3CCC3)C=NN2)CC1	REAL250004894677	1	34	-1.0	-51.48	307.41	2.48	-49.00
C#CC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C)OC(C)C2)CC1	REAL250004894678	0	40	-1.0	-53.52	333.10	3.10	-50.42
C#CC1(S(=O)(=O)[N-]C(=O)[C@]23COC[C@H]2C3(F)F)CC1	REAL250004894679	0	29	-1.0	-51.18	281.84	1.25	-49.93
C#CC1(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)CC1	REAL250004894680	0	26	-1.0	-55.95	259.04	3.00	-52.95
C#CC1(S(=O)(=O)[N-]C(=O)CC(C)(O)COC)CC1	REAL250004894681	0	34	-1.0	-54.28	303.37	-0.51	-54.79
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(CC)SC=C2)CC1	REAL250004894682	0	30	-1.0	-54.31	291.27	3.90	-50.41
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)CC1	REAL250004894683	0	36	0.0	-58.46	309.19	3.59	-54.87
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCCC)N=N2)CC1	REAL250004894684	0	35	-1.0	-55.32	325.62	2.14	-53.18
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C(=O)OC)C2(C)C)CC1	REAL250004894685	0	36	-1.0	-54.84	321.07	3.65	-51.19
C#CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(CCC)=C2)CC1	REAL250004894686	0	36	-1.0	-62.27	328.43	3.21	-59.06
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(CCC)=NN2C)CC1	REAL250004894687	0	36	-1.0	-50.78	325.52	3.81	-46.97
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH+](C)C)CC2)CC1	REAL250004894688	0	42	0.0	-54.79	332.95	4.47	-50.32
C#CC1(S(=O)(=O)[N-]C(=O)C2=NOC(CC(C)C)=C2)CC1	REAL250004894689	0	35	-1.0	-55.65	320.87	3.56	-52.09
C#CC1(S(=O)(=O)[N-]C(=O)C2=NOC(C3CC3)=C2C)CC1	REAL250004894690	0	33	-1.0	-56.77	309.80	3.70	-53.07
C#CC1(S(=O)(=O)[N-]C(=O)C(F)C2CCOCC2)CC1	REAL250004894691	0	34	-1.0	-49.49	299.05	1.98	-47.51
C#CC1(S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F)CC1	REAL250004894692	0	32	-1.0	-53.64	285.29	2.88	-50.76
C#CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CC3CC3C2)CC1	REAL250004894693	0	32	-1.0	-47.72	291.31	3.54	-44.18
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCCO[C@H]2C(=C)C)CC1	REAL250004894694	0	38	-1.0	-50.01	325.81	3.08	-46.93
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(=O)NC2(C)C)CC1	REAL250004894695	0	34	-1.0	-48.50	302.61	-0.06	-48.56
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)CC1	REAL250004894696	0	32	-1.0	-52.35	291.65	0.14	-52.21
C#CC1(S(=O)(=O)[N-]C(=O)CC2CC(C)OC2C)CC1	REAL250004894697	0	37	-1.0	-50.21	321.00	2.73	-47.48
C#CC1(S(=O)(=O)[N-]C(=O)C2=COC(Cl)=C2)CC1	REAL250004894698	0	24	-1.0	-50.48	261.50	2.06	-48.42
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(F)S2)CC1	REAL250004894699	0	27	-1.0	-48.22	276.20	3.23	-44.99
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H](C(F)F)C2(C)C)CC1	REAL250004894700	0	33	-1.0	-48.47	296.93	3.79	-44.68
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=CC=N2)CC1	REAL250004894701	0	33	-1.0	-59.17	307.00	3.74	-55.43
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(OC)N=C2C)CC1	REAL250004894702	0	32	-1.0	-46.69	300.18	-1.16	-47.85
C#CC1(S(=O)(=O)[N-]C(=O)C(C)CC2=CC=NC=C2)CC1	REAL250004894703	0	35	-1.0	-50.30	316.83	3.62	-46.68
C#CC1(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)CC1	REAL250004894704	0	32	-1.0	-54.63	281.65	4.08	-50.55
C#CC1(S(=O)(=O)[N-]C(=O)C2CC(N3C=CN=C3)C2)CC1	REAL250004894705	0	34	-1.0	-55.25	309.54	4.45	-50.80
C#CC1(S(=O)(=O)[N-]C(=O)C2CCCN3C=NN=C23)CC1	REAL250004894706	0	33	-1.0	-61.56	298.50	4.26	-57.30
C#CC1(S(=O)(=O)[N-]C(=O)C=CC2CCC2)CC1	REAL250004894707	0	31	-1.0	-53.70	286.07	3.86	-49.84
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C(C)=C2)CC1	REAL250004894708	0	31	-1.0	-63.47	290.06	3.54	-59.93
C#CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC)C=C2F)CC1	REAL250004894709	0	33	-1.0	-59.56	309.14	5.04	-54.52
C#CC1(S(=O)(=O)[N-]C(=O)C2=C(OCC)SC=C2)CC1	REAL250004894710	0	31	-1.0	-62.29	304.63	3.69	-58.60
C#CC1(S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C)CC1	REAL250004894711	0	36	0.0	-67.34	326.56	3.80	-63.54
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](CC)C2)CC1	REAL250004894712	0	39	0.0	-52.98	322.85	4.12	-48.86
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](CC)C2)CC1	REAL250004894712	1	39	0.0	-52.98	322.85	4.12	-48.86
C#CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)CC1	REAL250004894713	0	34	-1.0	-54.31	311.99	5.49	-48.82
C#CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)CC1	REAL250004894714	0	26	-1.0	-52.94	260.82	-1.11	-54.05
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](CCC)C2)CC1	REAL250004894715	0	42	0.0	-52.89	344.36	4.87	-48.02
C#CC1(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](CCC)C2)CC1	REAL250004894715	1	42	0.0	-52.89	344.36	4.87	-48.02
C#CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H](N3C=NN=C3)C2)CC1	REAL250004894716	0	33	-1.0	-52.73	301.13	5.02	-47.71
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CC(C)CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894719	0	35	-1.0	-52.61	309.67	0.41	-52.20
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O=C([N-]S(=O)(=O)CC1=NOC(C2CC2)=N1)C1CCCC1	REAL250004894722	0	36	-1.0	-54.51	314.50	0.95	-53.56
CCOCC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894723	0	33	-1.0	-55.53	306.02	-0.70	-56.23
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894724	0	33	-1.0	-55.08	300.93	0.34	-54.74
CC1CC1C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894725	0	33	-1.0	-54.99	303.33	0.54	-54.45
CSCC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894726	0	30	-1.0	-53.95	294.50	-0.49	-54.44
CCC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894727	0	35	-1.0	-53.66	310.11	0.38	-53.28
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894728	0	35	-1.0	-54.05	311.87	0.29	-53.76
CC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894729	0	32	-1.0	-53.12	291.99	-0.26	-53.38
CCCCC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894730	0	35	-1.0	-52.94	314.44	0.63	-52.31
CCCC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894731	0	32	-1.0	-52.76	292.94	-0.15	-52.91
O=C(CC1CC1)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894732	0	33	-1.0	-53.44	302.38	0.62	-52.82
COC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894733	0	33	-1.0	-55.89	304.38	-0.95	-56.84
COC(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894734	0	33	-1.0	-55.89	304.38	-0.95	-56.84
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894735	0	36	-1.0	-56.34	321.84	1.20	-55.14
O=C([N-]S(=O)(=O)CC1=NOC(C2CC2)=N1)C1=COC=N1	REAL250004894736	0	29	-1.0	-58.22	286.33	-4.10	-62.32
C=CCCC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894737	0	33	-1.0	-52.55	305.75	0.41	-52.14
O=C(CCC1CC1)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894738	0	36	-1.0	-53.02	324.56	1.41	-51.61
O=C([N-]S(=O)(=O)CC1=NOC(C2CC2)=N1)C1CC=CC1	REAL250004894739	0	34	-1.0	-53.90	306.97	0.85	-53.05
O=C(CC1CCC1)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894740	0	36	-1.0	-53.72	319.35	1.15	-52.57
CCC=CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894741	0	33	-1.0	-55.15	306.11	0.46	-54.69
CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)CC1	REAL250004894742	0	36	-1.0	-56.37	324.28	1.06	-55.31
O=C([N-]S(=O)(=O)CC1=NOC(C2CC2)=N1)C1=COCC1	REAL250004894743	0	32	-1.0	-55.47	299.20	-1.05	-56.52
CC(C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1)C1CC1	REAL250004894744	0	36	-1.0	-53.39	321.94	1.20	-52.19
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)CCC1	REAL250004894745	0	36	-1.0	-55.68	316.80	0.89	-54.79
C=CCCCC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894746	0	36	-1.0	-52.93	327.25	1.19	-51.74
O=C([N-]S(=O)(=O)CC1=NOC(C2CC2)=N1)C1=CCCC1	REAL250004894747	0	34	-1.0	-56.89	309.48	0.99	-55.90
O=C(C=C1CCC1)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894748	0	34	-1.0	-56.70	310.61	1.07	-55.63
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894749	0	33	-1.0	-56.42	301.87	0.46	-55.96
CC1CC(C(=O)[N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)C1	REAL250004894750	0	36	-1.0	-54.36	317.91	0.96	-53.40
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)CC1	REAL250004894751	0	33	-1.0	-55.15	301.66	0.55	-54.60
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894752	0	36	-1.0	-54.49	318.55	1.02	-53.47
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894753	0	36	-1.0	-54.42	318.56	1.02	-53.40
C#CCCCC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894754	0	34	-1.0	-54.59	320.22	1.15	-53.44
CC1(CC(=O)[N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)CC1	REAL250004894755	0	36	-1.0	-53.20	322.37	1.10	-52.10
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894756	0	33	-1.0	-55.06	303.33	0.54	-54.52
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894757	0	33	-1.0	-55.07	303.32	0.54	-54.53
CCC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894758	0	29	-1.0	-52.57	271.44	-0.92	-53.49
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894759	0	36	-1.0	-54.58	321.48	1.24	-53.34
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894760	0	36	-1.0	-55.23	324.74	1.30	-53.93
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894761	0	36	-1.0	-54.81	322.45	1.11	-53.70
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894762	0	36	-1.0	-53.81	320.63	0.68	-53.13
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894763	0	36	-1.0	-55.22	324.73	1.30	-53.92
N#CCCCC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894764	0	33	-1.0	-56.88	313.79	0.36	-56.52
CC1CC1CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894765	0	36	-1.0	-53.68	323.75	1.29	-52.39
O=C([N-]S(=O)(=O)CC1=NOC(C2CC2)=N1)C1CC12CC2	REAL250004894766	0	34	-1.0	-55.53	314.41	1.34	-54.19
O=C([N-]S(=O)(=O)CC1=NOC(C2CC2)=N1)C1(F)CC1	REAL250004894767	0	30	-1.0	-52.36	288.62	-0.07	-52.43
CCCC=CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894768	0	36	-1.0	-54.98	327.61	1.23	-53.75
CC(CF)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894769	0	32	-1.0	-48.43	297.97	-0.14	-48.57
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894770	0	31	-1.0	-49.57	302.95	0.29	-49.28
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894771	0	31	-1.0	-62.20	298.91	0.13	-62.07
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894772	0	36	-1.0	-52.58	327.10	1.06	-51.52
CC(C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1)=C1CC1	REAL250004894773	0	34	-1.0	-56.95	316.34	1.41	-55.54
CCC(F)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894774	0	32	-1.0	-51.81	299.41	-0.10	-51.91
O=C([N-]S(=O)(=O)CC1=NOC(C2CC2)=N1)C1CC1F	REAL250004894775	0	30	-1.0	-49.82	288.76	-0.04	-49.86
O=C(C=CC1CC1)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894776	0	34	-1.0	-55.47	317.00	1.27	-54.20
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894777	0	33	-1.0	-55.06	303.33	0.54	-54.52
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894778	0	33	-1.0	-55.88	304.38	-0.95	-56.83
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)[C@H]1C	REAL250004894779	0	36	-1.0	-54.19	314.67	0.97	-53.22
C#CCOCC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894780	0	32	-1.0	-57.58	311.80	-0.16	-57.74
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250004894781	0	32	-1.0	-56.38	304.82	0.99	-55.39
O=C([N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C1CC1	REAL250004894782	0	24	-1.0	-43.77	256.59	1.42	-42.35
CC(C)CC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894783	0	29	-1.0	-42.21	284.29	2.00	-40.21
O=C([N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C1CCC1	REAL250004894784	0	27	-1.0	-43.76	272.79	1.92	-41.84
CCOCC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894785	0	27	-1.0	-45.01	280.65	0.98	-44.03
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894786	0	27	-1.0	-44.46	275.76	1.94	-42.52
CC1CC1C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894787	0	27	-1.0	-44.41	277.96	2.09	-42.32
CSCC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894788	0	24	-1.0	-43.37	269.13	1.06	-42.31
CCC(C)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894789	0	29	-1.0	-43.14	284.73	1.93	-41.21
CC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894790	0	20	-1.0	-41.93	225.76	-0.19	-42.12
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894791	0	29	-1.0	-43.33	286.50	1.83	-41.50
CC(C)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894792	0	26	-1.0	-42.62	266.63	1.29	-41.33
CCCCC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894793	0	29	-1.0	-42.33	289.07	2.18	-40.15
CCCC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894794	0	26	-1.0	-42.40	267.57	1.40	-41.00
O=C(CC1CC1)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894795	0	27	-1.0	-42.94	277.00	2.17	-40.77
COC(C)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894796	0	27	-1.0	-45.31	279.00	0.72	-44.59
COC(C)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894797	0	27	-1.0	-45.31	279.00	0.72	-44.59
C=CCCC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894798	0	27	-1.0	-42.07	280.38	1.96	-40.11
CCC=CC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894799	0	27	-1.0	-44.54	280.75	1.99	-42.55
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894800	0	27	-1.0	-45.60	276.50	1.99	-43.61
CC1(C(=O)[N-]S(=O)(=O)C2=CSC([N+](=O)[O-])=C2)CC1	REAL250004894801	0	27	-1.0	-44.50	276.29	2.09	-42.41
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894802	0	27	-1.0	-44.44	277.97	2.09	-42.35
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894803	0	27	-1.0	-44.40	277.97	2.09	-42.31
CCC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894804	0	23	-1.0	-42.01	246.07	0.63	-41.38
O=C([N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1)C1(F)CC1	REAL250004894805	0	24	-1.0	-42.52	263.25	1.46	-41.06
CC(CF)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894806	0	26	-1.0	-38.61	272.58	1.41	-37.20
CCC(F)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894807	0	26	-1.0	-41.24	274.04	1.44	-39.80
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C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004894809	0	27	-1.0	-44.44	277.97	2.09	-42.35
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CC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C1F	REAL250004894922	0	35	-1.0	-46.93	298.85	2.10	-44.83
COC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=N1	REAL250004894923	0	35	-1.0	-44.79	299.25	-1.89	-46.68
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004894924	0	39	-1.0	-48.01	300.34	1.82	-46.19
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004894925	0	32	-1.0	-50.06	284.68	1.90	-48.16
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004894926	0	32	-1.0	-44.72	278.55	1.46	-43.26
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004894927	0	32	-1.0	-44.99	288.87	1.91	-43.08
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004894928	0	31	-1.0	-47.17	267.12	-0.39	-47.56
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004894929	0	32	-1.0	-45.46	284.75	1.08	-44.38
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)SC=C1	REAL250004894930	0	32	-1.0	-48.05	280.23	0.99	-47.06
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)S1	REAL250004894931	0	32	-1.0	-49.35	285.14	1.11	-48.24
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004894932	0	32	-1.0	-47.95	288.88	1.90	-46.05
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004894933	0	33	-1.0	-49.38	287.10	0.69	-48.69
COC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C1	REAL250004894934	0	36	-1.0	-48.62	301.55	0.70	-47.92
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004894935	0	32	-1.0	-54.32	276.71	1.47	-52.85
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004894936	0	32	-1.0	-50.22	272.15	1.39	-48.83
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004894937	0	38	-1.0	-45.95	315.92	2.77	-43.18
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004894938	0	38	-1.0	-46.78	296.69	1.54	-45.24
CCCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004894939	0	37	-1.0	-45.30	299.01	1.31	-43.99
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C1	REAL250004894940	0	41	-1.0	-49.63	332.30	3.31	-46.32
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004894941	0	29	-1.0	-49.26	263.31	0.24	-49.02
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=CO1	REAL250004894942	0	32	-1.0	-48.69	272.89	0.08	-48.61
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004894943	0	36	-1.0	-47.41	289.87	1.53	-45.88
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004894944	0	33	-1.0	-47.53	287.79	1.46	-46.07
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004894945	0	41	-1.0	-46.14	337.33	3.44	-42.70
COC1=CC=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004894946	0	36	-1.0	-52.51	301.62	0.69	-51.82
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004894947	0	33	-1.0	-44.30	292.95	1.78	-42.52
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004894948	0	35	-1.0	-49.10	288.20	2.07	-47.03
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004894949	0	38	-1.0	-49.64	309.59	2.74	-46.90
CC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=CC(C)=C1	REAL250004894950	0	38	-1.0	-51.42	314.96	2.71	-48.71
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004894951	0	41	-1.0	-45.47	321.12	2.39	-43.08
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004894952	0	32	-1.0	-48.47	278.56	1.46	-47.01
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004894953	0	35	-1.0	-43.86	300.93	2.03	-41.83
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004894954	0	29	-1.0	-48.43	263.34	0.31	-48.12
CC(C)(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004894955	0	37	-1.0	-43.81	287.70	0.88	-42.93
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004894956	0	32	-1.0	-47.77	283.10	1.54	-46.23
CC1=CC=C(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C1C	REAL250004894957	0	41	-1.0	-47.99	332.94	3.18	-44.81
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=NN1C	REAL250004894958	0	35	-1.0	-49.47	292.09	-0.44	-49.91
CCCC1=NNC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004894959	0	38	-1.0	-43.88	318.16	-0.23	-44.11
CC1=CC=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004894960	0	34	-1.0	-53.35	289.60	0.09	-53.26
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004894961	0	34	-1.0	-62.48	295.86	0.23	-62.25
CCC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C1	REAL250004894962	0	38	-1.0	-49.95	315.03	2.84	-47.11
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)=C1	REAL250004894963	0	38	-1.0	-49.25	309.57	2.74	-46.51
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004894964	0	35	-1.0	-49.84	299.95	2.01	-47.83
CC1=CC=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004894965	0	35	-1.0	-50.92	293.56	2.06	-48.86
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C1C	REAL250004894966	0	38	-1.0	-51.48	310.52	2.59	-48.89
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004894967	0	44	-1.0	-45.49	336.70	2.95	-42.54
CC(C)CCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004894968	0	37	-1.0	-45.49	295.08	1.05	-44.44
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)S1	REAL250004894969	0	34	-1.0	-47.54	297.25	-0.22	-47.76
CN1C=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=N1	REAL250004894970	0	32	-1.0	-48.97	276.56	-0.94	-49.91
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004894971	0	36	-1.0	-46.28	288.53	1.42	-44.86
CC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C(C)O1	REAL250004894972	0	35	-1.0	-49.23	294.80	0.91	-48.32
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004894973	0	39	-1.0	-49.20	321.99	3.02	-46.18
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004894974	0	29	-1.0	-43.70	280.35	0.94	-42.76
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004894975	0	39	-1.0	-48.85	325.86	3.15	-45.70
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004894976	0	38	-1.0	-47.03	311.28	2.46	-44.57
CC(C)(C)NS(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004894977	0	35	-1.0	-56.07	298.70	0.59	-55.48
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004894978	0	39	-1.0	-51.63	317.70	3.30	-48.33
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004894979	0	36	-1.0	-51.38	306.64	-1.83	-53.21
CC(C)(C)NS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004894980	0	30	-1.0	-48.66	278.39	0.05	-48.61
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004894981	0	35	-1.0	-50.56	301.63	1.67	-48.89
CC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=CC=CC=C1	REAL250004894982	0	41	-1.0	-45.58	329.36	3.23	-42.35
CN1C=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004894983	0	33	-1.0	-50.53	270.75	0.94	-49.59
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C1	REAL250004894984	0	39	-1.0	-48.73	325.85	3.16	-45.57
COC(=O)NCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004894985	0	33	-1.0	-42.10	284.02	-3.92	-46.02
CSC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004894986	0	32	-1.0	-47.44	276.02	-0.01	-47.45
CCSCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004894987	0	35	-1.0	-43.49	300.72	1.11	-42.38
CCC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004894988	0	35	-1.0	-50.03	297.97	0.89	-49.14
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004894989	0	36	-1.0	-60.56	306.65	-1.83	-62.39
CN1CCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1=O	REAL250004894990	0	39	-1.0	-46.47	313.22	-0.47	-46.94
CN1C=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=CC1=O	REAL250004894991	0	35	-1.0	-44.35	296.96	0.18	-44.17
CCC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=NN1C	REAL250004894992	0	38	-1.0	-50.01	314.43	0.28	-49.73
CCC1=NNC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004894993	0	35	-1.0	-44.15	296.66	-1.00	-45.15
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004894994	0	39	-1.0	-47.39	312.43	0.08	-47.31
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004894995	0	34	-1.0	-47.17	279.63	-1.61	-48.78
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004894996	0	34	-1.0	-43.74	288.63	0.67	-43.07
CC(C)(C)NS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004894997	0	42	-1.0	-48.50	330.98	1.99	-46.51
COCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004894998	0	35	-1.0	-47.02	289.69	-1.18	-48.20
CCOC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004894999	0	35	-1.0	-48.59	289.31	0.03	-48.56
CCOCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895000	0	38	-1.0	-46.92	311.54	-0.21	-47.13
CC(C)OCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895001	0	38	-1.0	-43.88	310.31	-0.23	-44.11
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895002	0	36	-1.0	-51.61	304.76	-1.02	-52.63
CC1=CNC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895003	0	33	-1.0	-54.74	277.49	-0.15	-54.89
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004895004	0	32	-1.0	-39.86	289.09	0.60	-39.26
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895005	0	36	-1.0	-46.41	307.10	0.14	-46.27
CC(C)(C)NS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004895006	0	36	-1.0	-48.44	300.76	0.91	-47.53
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C1	REAL250004895007	0	35	-1.0	-50.34	293.55	2.07	-48.27
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004895008	0	38	-1.0	-46.22	297.71	1.62	-44.60
CC1=CC=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1C	REAL250004895009	0	38	-1.0	-49.83	305.03	2.61	-47.22
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004895010	0	32	-1.0	-45.06	284.51	0.91	-44.15
CCCCC(CC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895011	0	43	-1.0	-46.20	332.20	2.62	-43.58
CCC(CC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895012	0	37	-1.0	-41.34	290.02	1.80	-39.54
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004895013	0	36	-1.0	-54.95	314.36	2.56	-52.39
CCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=CC=CC=C1	REAL250004895014	0	41	-1.0	-47.64	331.01	3.18	-44.46
CCCCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895015	0	40	-1.0	-45.13	320.50	2.09	-43.04
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895016	0	39	-1.0	-48.21	328.01	-2.37	-50.58
CC(=O)NCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895017	0	35	-1.0	-52.87	295.31	-2.69	-55.56
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004895018	0	36	-1.0	-51.29	290.61	0.05	-51.24
COCCSCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895019	0	36	-1.0	-45.08	312.71	-0.61	-45.69
CCOC1CC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895020	0	36	-1.0	-45.28	300.60	-0.32	-45.60
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895021	0	33	-1.0	-41.74	278.53	0.04	-41.70
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895022	0	36	-1.0	-41.65	297.35	0.75	-40.90
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895023	0	35	-1.0	-44.19	293.75	-2.50	-46.69
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004895024	0	32	-1.0	-50.26	276.49	0.10	-50.16
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004895025	0	39	-1.0	-47.78	306.60	3.33	-44.45
C=CCSCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895026	0	33	-1.0	-46.51	291.85	0.88	-45.63
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)OC=C1	REAL250004895027	0	32	-1.0	-49.86	272.45	-0.04	-49.90
CC1=C(C)C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C(C)O1	REAL250004895028	0	38	-1.0	-51.85	319.89	1.52	-50.33
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N1C	REAL250004895029	0	36	-1.0	-51.17	290.88	1.44	-49.73
COCC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004895030	0	36	-1.0	-50.69	310.15	-0.84	-51.53
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895031	0	35	-1.0	-46.04	294.59	2.14	-43.90
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004895032	0	37	-1.0	-49.23	308.04	1.24	-47.99
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004895033	0	36	-1.0	-44.43	305.14	-0.24	-44.67
CC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)CC(C)(C)C	REAL250004895034	0	46	-1.0	-45.47	340.46	2.53	-42.94
CC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C(C)N1C	REAL250004895035	0	39	-1.0	-55.69	316.54	1.87	-53.82
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004895036	0	35	-1.0	-45.57	296.67	0.89	-44.68
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004895037	0	35	-1.0	-45.03	306.15	1.86	-43.17
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895038	0	34	-1.0	-44.63	293.31	0.14	-44.49
CC(C)(C)NS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004895039	0	39	-1.0	-48.65	314.03	1.38	-47.27
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895040	0	38	-1.0	-43.83	314.05	-1.68	-45.51
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004895041	0	35	-1.0	-45.20	296.92	-0.05	-45.25
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895042	0	35	-1.0	-46.56	290.58	-1.04	-47.60
CC(C)SCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895043	0	35	-1.0	-46.92	297.31	0.95	-45.97
CCCCSCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895044	0	38	-1.0	-46.08	322.03	1.90	-44.18
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004895045	0	32	-1.0	-49.44	283.11	1.53	-47.91
CC1=CC(OCC(=O)[N-]S(=O)(=O)NC(C)(C)C)=NO1	REAL250004895046	0	35	-1.0	-50.20	303.28	-1.17	-51.37
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004895047	0	40	-1.0	-53.10	331.24	-3.91	-57.01
CSCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895048	0	32	-1.0	-43.38	279.25	0.22	-43.16
CC(C)(C)NS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004895049	0	38	-1.0	-47.36	313.91	1.42	-45.94
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895050	0	37	-1.0	-46.37	311.65	0.75	-45.62
CC(C)(C)NS(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004895051	0	41	-1.0	-43.32	331.91	-1.28	-44.60
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895052	0	37	-1.0	-45.34	314.74	0.88	-44.46
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004895053	0	35	-1.0	-53.27	296.57	0.18	-53.09
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004895053	1	35	-1.0	-53.27	296.57	0.18	-53.09
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004895054	0	29	-1.0	-42.45	278.04	0.79	-41.66
CCC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)S1	REAL250004895055	0	35	-1.0	-48.96	306.65	1.90	-47.06
CCCCCCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895056	0	46	-1.0	-45.36	363.50	3.65	-41.71
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895057	0	36	-1.0	-55.67	299.48	1.95	-53.72
CCCCCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895058	0	43	-1.0	-45.02	342.00	2.87	-42.15
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004895059	0	41	-1.0	-48.09	327.14	2.90	-45.19
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004895060	0	41	-1.0	-46.88	337.42	3.55	-43.33
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895061	0	38	-1.0	-44.22	315.50	-0.47	-44.69
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004895062	0	35	-1.0	-58.36	300.88	1.69	-56.67
CCCSCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895063	0	35	-1.0	-46.39	300.54	1.11	-45.28
CC(=CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1CC1	REAL250004895064	0	36	-1.0	-47.40	292.11	1.74	-45.66
COC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=CC=N1	REAL250004895065	0	35	-1.0	-47.41	299.51	-1.91	-49.32
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004895066	0	31	-1.0	-43.90	284.18	0.03	-43.87
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004895067	0	34	-1.0	-59.38	295.68	-4.12	-63.50
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004895068	0	40	-1.0	-47.81	314.88	2.91	-44.90
CC(=CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=CC=CC=C1	REAL250004895069	0	39	-1.0	-47.28	324.48	3.30	-43.98
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004895070	0	36	-1.0	-49.02	289.95	1.61	-47.41
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895071	0	35	-1.0	-45.89	291.86	0.07	-45.82
CN1C=C(CCC(=O)[N-]S(=O)(=O)NC(C)(C)C)C=N1	REAL250004895072	0	38	-1.0	-47.86	318.74	0.57	-47.29
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004895073	0	28	-1.0	-47.57	272.24	-1.10	-48.67
CCCCSC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895074	0	41	-1.0	-47.21	340.48	2.46	-44.75
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004895075	0	34	-1.0	-46.12	300.71	-0.11	-46.23
CC(C)CCSCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895076	0	41	-1.0	-45.98	339.60	2.41	-43.57
CCOC(CC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895077	0	38	-1.0	-49.01	306.06	0.72	-48.29
CC(C)COC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895078	0	41	-1.0	-48.71	330.92	1.51	-47.20
CCCC(C)=CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895079	0	38	-1.0	-46.85	307.19	1.84	-45.01
CC1=CC=C(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)S1	REAL250004895080	0	35	-1.0	-46.48	306.64	1.88	-44.60
CCC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)SC=C1	REAL250004895081	0	35	-1.0	-48.30	300.72	1.71	-46.59
CC(C)(C)NS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004895082	0	31	-1.0	-60.43	276.04	-3.97	-64.40
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004895083	0	39	-1.0	-52.23	314.64	3.26	-48.97
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895084	0	39	-1.0	-48.94	320.74	1.65	-47.29
CC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1CC1	REAL250004895085	0	38	-1.0	-45.17	302.40	1.82	-43.35
CC1CCCCC1CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895086	0	44	-1.0	-46.42	331.35	2.72	-43.70
CC(C)OCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895087	0	35	-1.0	-48.23	289.36	0.08	-48.15
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004895088	0	42	-1.0	-45.18	332.95	3.25	-41.93
CCC1=NC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)S1	REAL250004895089	0	34	-1.0	-47.49	301.72	-0.08	-47.57
C=CCCOCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895090	0	36	-1.0	-47.53	303.40	0.71	-46.82
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(=O)N1	REAL250004895091	0	35	-1.0	-62.34	296.32	-0.78	-63.12
COCCOCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895092	0	39	-1.0	-45.61	323.67	-1.72	-47.33
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004895093	0	33	-1.0	-42.81	275.05	-3.43	-46.24
CCCOCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895094	0	35	-1.0	-47.88	290.59	0.13	-47.75
CCCCOC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895095	0	41	-1.0	-48.38	332.31	1.61	-46.77
CC(C)CCOCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895096	0	41	-1.0	-47.65	329.65	1.43	-46.22
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895097	0	44	-1.0	-48.40	349.87	2.14	-46.26
COCCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895098	0	38	-1.0	-44.86	311.19	-0.40	-45.26
C=CCCOC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895099	0	39	-1.0	-48.39	323.62	1.40	-46.99
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004895100	0	37	-1.0	-49.06	308.13	0.69	-48.37
CC1=NC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)S1	REAL250004895101	0	31	-1.0	-47.90	280.24	-0.84	-48.74
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004895102	0	32	-1.0	-51.43	290.88	-0.31	-51.74
CCC(OC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895103	0	35	-1.0	-47.07	288.60	-0.07	-47.14
CN1N=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895104	0	32	-1.0	-44.98	270.03	-0.51	-45.49
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004895105	0	32	-1.0	-43.18	275.94	0.89	-42.29
CN1C=C(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C=N1	REAL250004895106	0	35	-1.0	-48.80	297.33	-0.23	-49.03
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895107	0	38	-1.0	-46.52	306.33	0.67	-45.85
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895108	0	38	-1.0	-47.14	315.93	2.64	-44.50
CCC(C)(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895109	0	37	-1.0	-47.00	289.17	0.68	-46.32
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004895110	0	41	-1.0	-46.63	307.47	1.95	-44.68
COC(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895111	0	35	-1.0	-47.16	287.32	-0.39	-47.55
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004895112	0	36	-1.0	-43.54	315.38	2.36	-41.18
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004895113	0	32	-1.0	-53.26	283.00	1.53	-51.73
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004895114	0	39	-1.0	-45.50	301.53	-0.46	-45.96
CC1CCCC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004895115	0	44	-1.0	-46.24	328.17	2.64	-43.60
CCCC(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895116	0	40	-1.0	-45.06	312.47	1.78	-43.28
CCSC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)C	REAL250004895117	0	41	-1.0	-47.76	327.13	2.16	-45.60
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895118	0	43	-1.0	-45.41	329.76	2.28	-43.13
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895119	0	35	-1.0	-54.35	298.11	2.13	-52.22
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004895120	0	39	-1.0	-52.62	320.59	0.04	-52.58
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895121	0	41	-1.0	-47.55	333.08	3.18	-44.37
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004895122	0	36	-1.0	-44.57	287.69	-0.86	-45.43
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004895123	0	28	-1.0	-51.77	257.85	-1.81	-53.58
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004895124	0	42	-1.0	-47.37	319.36	2.55	-44.82
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004895125	0	38	-1.0	-52.51	318.42	0.75	-51.76
CCOCCOC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895126	0	42	-1.0	-53.37	344.80	0.25	-53.12
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N=CO1	REAL250004895127	0	31	-1.0	-50.40	267.39	-3.37	-53.77
COC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)SC=C1	REAL250004895128	0	33	-1.0	-56.44	291.53	0.63	-55.81
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C1	REAL250004895129	0	41	-1.0	-47.78	332.87	3.17	-44.61
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004895130	0	38	-1.0	-47.69	296.91	1.39	-46.30
CN1C=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=O	REAL250004895131	0	35	-1.0	-64.81	295.07	0.51	-64.30
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004895132	0	39	-1.0	-48.44	314.09	3.30	-45.14
COC(=O)NCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895133	0	36	-1.0	-48.45	306.15	-3.28	-51.73
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895134	0	41	-1.0	-46.09	331.30	3.25	-42.84
COC(=O)NCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895135	0	39	-1.0	-46.05	327.65	-2.50	-48.55
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004895136	0	39	-1.0	-46.59	310.41	2.19	-44.40
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895137	0	43	-1.0	-45.63	332.74	2.22	-43.41
CCC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)C	REAL250004895138	0	43	-1.0	-45.81	322.71	1.99	-43.82
COCC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895139	0	35	-1.0	-43.71	287.90	-1.25	-44.96
C=CCOCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895140	0	33	-1.0	-48.20	281.99	-0.08	-48.28
CC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=CC=C1F	REAL250004895141	0	35	-1.0	-45.16	298.83	2.10	-43.06
CC(C)(C)NS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004895142	0	40	-1.0	-53.15	326.17	-0.19	-53.34
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004895143	0	35	-1.0	-52.86	300.26	1.62	-51.24
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004895144	0	37	-1.0	-46.68	306.35	0.97	-45.71
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004895145	0	40	-1.0	-47.95	322.57	0.49	-47.46
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895146	0	35	-1.0	-50.28	294.68	-0.32	-50.60
CSC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004895147	0	33	-1.0	-47.83	297.94	0.46	-47.37
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895148	0	41	-1.0	-46.32	332.29	3.25	-43.07
CCN1C=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=N1	REAL250004895149	0	35	-1.0	-48.89	298.07	-0.06	-48.95
COC1=NC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=N1	REAL250004895150	0	34	-1.0	-42.57	294.16	-3.93	-46.50
CCCCOCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895151	0	38	-1.0	-47.69	312.08	0.92	-46.77
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004895152	0	34	-1.0	-43.22	293.15	2.67	-40.55
CNC(=O)C1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC1	REAL250004895153	0	39	-1.0	-45.63	315.14	-1.04	-46.67
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004895154	0	39	-1.0	-45.01	305.43	-0.14	-45.15
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004895155	0	34	-1.0	-47.49	300.23	-0.21	-47.70
CSCC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895156	0	35	-1.0	-43.68	297.66	0.79	-42.89
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895157	0	41	-1.0	-55.95	337.11	-1.08	-57.03
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004895158	0	36	-1.0	-48.26	299.58	2.52	-45.74
CC1CCCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004895159	0	41	-1.0	-47.03	317.53	2.15	-44.88
CC(C)C1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N=CO1	REAL250004895160	0	37	-1.0	-51.52	308.88	-1.98	-53.50
CC(C)(C)NS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004895161	0	40	-1.0	-49.23	322.19	-0.40	-49.63
CCCCC(CC)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895162	0	46	-1.0	-46.25	351.99	3.17	-43.08
CC(C)C(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895163	0	37	-1.0	-45.30	289.08	0.86	-44.44
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004895164	0	36	-1.0	-44.14	296.08	1.27	-42.87
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895165	0	38	-1.0	-55.81	316.00	0.41	-55.40
CC1CCC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895166	0	44	-1.0	-46.25	328.16	2.65	-43.60
CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)(C)C	REAL250004895167	0	40	-1.0	-44.52	300.96	1.23	-43.29
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895168	0	44	-1.0	-46.72	337.03	2.87	-43.85
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004895169	0	42	-1.0	-46.88	330.53	0.90	-45.98
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895170	0	42	-1.0	-49.08	330.88	2.00	-47.08
COC(C)(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895171	0	35	-1.0	-49.44	280.96	-0.48	-49.92
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004895172	0	37	-1.0	-43.82	287.93	-0.69	-44.51
CCCC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895173	0	37	-1.0	-46.12	294.68	1.06	-45.06
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N=NN1C	REAL250004895174	0	34	-1.0	-51.51	287.17	-1.95	-53.46
CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=CC=CS1	REAL250004895175	0	35	-1.0	-46.00	303.40	1.70	-44.30
CC(C)(C)CCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895176	0	40	-1.0	-45.75	311.24	1.45	-44.30
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895177	0	41	-1.0	-47.72	332.86	3.17	-44.55
CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=CSC=C1	REAL250004895178	0	35	-1.0	-45.88	302.51	1.52	-44.36
CCC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N=CO1	REAL250004895179	0	34	-1.0	-50.88	288.88	-2.59	-53.47
CCCCSCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895180	0	41	-1.0	-43.08	343.71	2.68	-40.40
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004895181	0	42	-1.0	-47.45	331.62	2.88	-44.57
CSCCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895182	0	38	-1.0	-44.56	322.25	1.77	-42.79
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004895183	0	36	-1.0	-45.55	288.73	-0.97	-46.52
CC1CCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895184	0	41	-1.0	-47.01	311.00	2.00	-45.01
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004895185	0	35	-1.0	-56.18	299.03	1.06	-55.12
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004895186	0	44	-1.0	-47.48	317.44	2.39	-45.09
CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=CC=CO1	REAL250004895187	0	35	-1.0	-48.79	295.36	1.17	-47.62
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895188	0	35	-1.0	-46.76	299.96	2.12	-44.64
CC1CCC(CCC(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004895189	0	42	-1.0	-47.41	333.89	0.81	-46.60
CCC(C)(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895190	0	40	-1.0	-44.02	301.93	1.37	-42.65
CCCCCCC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895191	0	46	-1.0	-45.79	359.18	3.39	-42.40
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004895192	0	42	-1.0	-46.30	327.84	0.56	-45.74
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004895193	0	38	-1.0	-50.30	317.28	1.98	-48.32
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004895194	0	44	-1.0	-45.50	342.62	3.16	-42.34
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895195	0	34	-1.0	-46.53	283.35	0.30	-46.23
CCCCCC(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895196	0	46	-1.0	-44.79	355.46	3.35	-41.44
CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1CCCC1	REAL250004895197	0	41	-1.0	-47.06	316.40	2.18	-44.88
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(F)=C1	REAL250004895198	0	35	-1.0	-54.01	298.10	2.14	-51.87
CC1=CSC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895199	0	32	-1.0	-48.27	280.20	0.93	-47.34
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004895200	0	30	-1.0	-42.46	284.95	0.88	-41.58
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004895201	0	35	-1.0	-50.73	294.37	0.79	-49.94
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004895202	0	38	-1.0	-45.63	304.24	1.83	-43.80
C=CCOCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895203	0	39	-1.0	-47.04	324.45	0.36	-46.68
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004895204	0	31	-1.0	-40.43	274.14	0.14	-40.29
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004895205	0	44	-1.0	-46.17	326.09	2.65	-43.52
CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=CN(C)N=C1	REAL250004895206	0	38	-1.0	-50.75	316.29	0.31	-50.44
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895207	0	46	-1.0	-46.97	353.67	3.01	-43.96
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004895208	0	35	-1.0	-46.43	296.66	0.72	-45.71
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895209	0	43	-1.0	-45.83	323.69	2.03	-43.80
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004895210	0	42	-1.0	-45.17	327.77	0.57	-44.60
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895211	0	34	-1.0	-52.01	284.02	0.16	-51.85
CCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC1	REAL250004895212	0	38	-1.0	-48.55	298.24	1.30	-47.25
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004895213	0	41	-1.0	-47.34	307.79	1.87	-45.47
CCOCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895214	0	35	-1.0	-43.54	290.04	-0.98	-44.52
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004895215	0	39	-1.0	-45.09	311.20	-0.20	-45.29
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004895216	0	30	-1.0	-46.10	284.27	0.70	-45.40
COC1=CSC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895217	0	33	-1.0	-48.47	293.83	-0.36	-48.83
CC(C)CCCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895218	0	46	-1.0	-45.02	359.58	3.38	-41.64
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004895219	0	38	-1.0	-46.02	318.58	1.72	-44.30
COC1=CC=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895220	0	35	-1.0	-50.29	300.17	-2.00	-52.29
CC(C)(C)NS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004895221	0	37	-1.0	-51.12	304.54	-1.22	-52.34
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004895222	0	39	-1.0	-48.60	310.17	2.19	-46.41
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004895223	0	32	-1.0	-41.41	274.48	0.44	-40.97
CCCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895224	0	38	-1.0	-48.36	307.31	1.90	-46.46
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895225	0	43	-1.0	-48.47	321.04	1.63	-46.84
COCCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC1	REAL250004895226	0	42	-1.0	-48.24	331.91	0.37	-47.87
CN1C=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895227	0	33	-1.0	-54.68	281.32	0.89	-53.79
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004895228	0	39	-1.0	-49.43	308.64	0.91	-48.52
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004895229	0	36	-1.0	-48.66	289.23	-0.85	-49.51
CCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)COC1	REAL250004895230	0	36	-1.0	-47.19	289.72	-1.10	-48.29
COCC(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895231	0	38	-1.0	-46.31	305.68	-0.52	-46.83
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895232	0	38	-1.0	-46.13	308.76	0.94	-45.19
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004895233	0	34	-1.0	-46.52	289.36	0.18	-46.34
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004895234	0	44	-1.0	-46.76	330.66	2.43	-44.33
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895235	0	38	-1.0	-48.72	306.71	2.81	-45.91
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004895236	0	36	-1.0	-45.96	293.60	-2.46	-48.42
CC1=NOC(CCC(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895237	0	36	-1.0	-42.81	307.50	-1.63	-44.44
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895238	0	34	-1.0	-46.76	283.40	0.24	-46.52
CCC1(C)CC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895239	0	38	-1.0	-46.94	298.70	1.63	-45.31
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004895240	0	36	-1.0	-48.00	292.35	1.70	-46.30
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895241	0	40	-1.0	-53.33	328.10	1.33	-52.00
CCC(CC)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895242	0	40	-1.0	-45.77	309.00	1.62	-44.15
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004895243	0	31	-1.0	-43.05	273.54	-0.34	-43.39
CCCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC1	REAL250004895244	0	41	-1.0	-49.10	319.42	2.08	-47.02
CCC(=CC(=O)[N-]S(=O)(=O)NC(C)(C)C)CC	REAL250004895245	0	38	-1.0	-46.70	303.27	1.81	-44.89
CC1=CN=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895246	0	34	-1.0	-47.56	288.57	0.25	-47.31
CC1CCC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004895247	0	41	-1.0	-45.96	317.85	2.24	-43.72
CC1CCC(=CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004895248	0	39	-1.0	-48.31	309.82	2.24	-46.07
CC(C)C1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895249	0	38	-1.0	-48.88	300.37	1.34	-47.54
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004895250	0	33	-1.0	-42.15	279.30	0.56	-41.59
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004895251	0	34	-1.0	-51.23	290.53	-0.21	-51.44
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004895251	1	34	-1.0	-51.23	290.53	-0.21	-51.44
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004895252	0	39	-1.0	-44.12	314.23	1.93	-42.19
CCOC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)C	REAL250004895253	0	44	-1.0	-48.11	343.66	1.76	-46.35
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895254	0	35	-1.0	-51.24	296.10	0.71	-50.53
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895255	0	37	-1.0	-43.46	306.32	0.30	-43.16
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895256	0	39	-1.0	-41.84	316.67	2.96	-38.88
CSC=CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895257	0	30	-1.0	-46.60	270.17	-0.09	-46.69
CCC1CCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004895258	0	39	-1.0	-50.91	312.75	1.14	-49.77
CCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCCC1	REAL250004895259	0	41	-1.0	-46.83	304.66	2.70	-44.13
CC(C)CC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC1	REAL250004895260	0	44	-1.0	-48.13	330.83	2.74	-45.39
CC1=CC=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1F	REAL250004895261	0	35	-1.0	-55.09	297.01	2.10	-52.99
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895262	0	37	-1.0	-51.95	301.99	0.88	-51.07
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004895263	0	39	-1.0	-45.09	304.86	2.65	-42.44
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N=C1	REAL250004895264	0	34	-1.0	-52.65	289.44	0.13	-52.52
CC1=CC=C(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004895265	0	35	-1.0	-48.79	297.19	0.92	-47.87
CCCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)C	REAL250004895266	0	43	-1.0	-46.29	325.70	2.44	-43.85
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895267	0	39	-1.0	-50.92	312.55	2.51	-48.41
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895268	0	35	-1.0	-53.67	297.17	-0.65	-54.32
CN(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C(=O)C1CC1	REAL250004895269	0	39	-1.0	-54.02	322.39	0.59	-53.43
CCCC(CCC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895270	0	43	-1.0	-45.68	332.59	3.06	-42.62
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004895271	0	44	-1.0	-44.89	322.30	2.49	-42.40
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004895272	0	31	-1.0	-48.15	279.42	0.69	-47.46
COCC(C)(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895273	0	38	-1.0	-44.23	306.55	-0.61	-44.84
CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1CCOCC1	REAL250004895274	0	42	-1.0	-45.49	321.92	0.33	-45.16
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004895275	0	32	-1.0	-47.63	275.27	0.10	-47.53
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004895276	0	34	-1.0	-46.23	298.24	1.03	-45.20
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895277	0	38	-1.0	-47.18	323.15	1.46	-45.72
CSC(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895278	0	35	-1.0	-47.43	295.07	0.80	-46.63
COCCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895279	0	39	-1.0	-48.24	319.48	0.20	-48.04
CCCN1C=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N=N1	REAL250004895280	0	37	-1.0	-49.83	314.58	-0.81	-50.64
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895281	0	35	-1.0	-43.78	294.57	2.15	-41.63
CCC(SC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895282	0	35	-1.0	-44.20	296.78	0.80	-43.40
CC(C)(C)NS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004895283	0	39	-1.0	-49.48	311.70	1.14	-48.34
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004895284	0	36	-1.0	-49.61	288.78	0.38	-49.23
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC1	REAL250004895285	0	36	-1.0	-49.32	290.78	1.59	-47.73
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004895286	0	33	-1.0	-45.04	293.20	-3.87	-48.91
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=N1	REAL250004895287	0	40	-1.0	-46.95	327.23	1.43	-45.52
CCC(C)OCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895288	0	38	-1.0	-48.56	310.13	0.88	-47.68
CC1=NC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C(C)S1	REAL250004895289	0	34	-1.0	-52.07	296.84	-0.29	-52.36
CCC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)SC=N1	REAL250004895290	0	34	-1.0	-46.53	296.79	-0.22	-46.75
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895291	0	37	-1.0	-46.01	312.68	1.79	-44.22
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C1	REAL250004895292	0	37	-1.0	-48.76	313.37	1.80	-46.96
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004895293	0	39	-1.0	-48.95	303.04	1.78	-47.17
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895294	0	38	-1.0	-48.50	317.18	1.24	-47.26
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004895295	0	38	-1.0	-47.05	317.08	1.64	-45.41
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004895296	0	36	-1.0	-48.76	297.45	1.27	-47.49
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004895297	0	33	-1.0	-48.51	271.48	-1.90	-50.41
CC1CCCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895298	0	38	-1.0	-46.94	292.76	1.33	-45.61
CCC(C)CCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895299	0	46	-1.0	-45.11	356.31	3.25	-41.86
COCCCOCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895300	0	39	-1.0	-49.41	324.26	-0.79	-50.20
CCCCCC(CC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895301	0	46	-1.0	-46.55	355.11	3.35	-43.20
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004895302	0	31	-1.0	-49.73	284.86	-0.09	-49.82
CC1CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC1=O	REAL250004895303	0	40	-1.0	-45.81	315.65	1.10	-44.71
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004895304	0	32	-1.0	-49.46	289.32	-0.76	-50.22
CC(C)(C)NS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004895305	0	38	-1.0	-48.86	303.39	0.46	-48.40
COCCCC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895306	0	41	-1.0	-45.33	328.34	0.12	-45.21
CN(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=CC=CC=C1	REAL250004895307	0	40	-1.0	-47.69	325.34	2.21	-45.48
CC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=CC(=O)N1	REAL250004895308	0	35	-1.0	-53.96	298.30	-1.12	-55.08
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004895309	0	40	-1.0	-46.42	322.23	1.10	-45.32
CCCC(CCC)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895310	0	46	-1.0	-45.98	352.28	3.17	-42.81
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004895311	0	34	-1.0	-45.70	295.64	0.92	-44.78
CCCC(=CC(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC	REAL250004895312	0	44	-1.0	-46.75	346.27	3.35	-43.40
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895313	0	40	-1.0	-47.20	318.32	1.14	-46.06
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004895314	0	37	-1.0	-44.87	305.39	1.72	-43.15
CSC(C)CCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895315	0	38	-1.0	-46.75	316.99	1.53	-45.22
C#CCCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895316	0	36	-1.0	-45.31	304.79	1.83	-43.48
COCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895317	0	36	-1.0	-49.80	284.78	0.19	-49.61
CC1=NC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)=N1	REAL250004895318	0	36	-1.0	-42.75	300.36	0.00	-42.75
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)OC=N1	REAL250004895319	0	31	-1.0	-46.88	267.25	-3.40	-50.28
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004895320	0	34	-1.0	-47.81	289.24	-2.66	-50.47
CN1C=NN(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=O	REAL250004895321	0	35	-1.0	-59.26	303.13	0.43	-58.83
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895322	0	41	-1.0	-47.61	328.62	3.00	-44.61
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895323	0	38	-1.0	-50.48	316.17	0.40	-50.08
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004895324	0	28	-1.0	-39.27	266.35	0.15	-39.12
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895325	0	39	-1.0	-56.67	325.40	-0.75	-57.42
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004895326	0	37	-1.0	-45.77	310.76	0.99	-44.78
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895327	0	40	-1.0	-52.41	328.46	2.08	-50.33
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004895328	0	44	-1.0	-47.50	330.66	2.42	-45.08
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004895329	0	36	0.0	-63.19	302.84	3.29	-59.90
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004895329	1	36	0.0	-63.19	302.84	3.29	-59.90
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895330	0	36	-1.0	-42.71	304.57	-3.02	-45.73
CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1CCCC1	REAL250004895331	0	39	-1.0	-49.88	307.01	2.34	-47.54
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004895332	0	37	-1.0	-44.77	310.80	1.01	-43.76
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004895333	0	37	-1.0	-48.61	310.10	1.00	-47.61
C#CCOCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895334	0	34	-1.0	-44.39	295.83	-0.43	-44.82
C=C(C)C(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)OCC	REAL250004895335	0	42	-1.0	-47.82	342.76	1.83	-45.99
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895336	0	43	-1.0	-46.03	321.57	1.98	-44.05
CC1CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCO1	REAL250004895337	0	39	-1.0	-46.62	308.92	-0.12	-46.74
CC1CCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004895338	0	38	-1.0	-46.94	299.21	1.50	-45.44
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004895339	0	32	-1.0	-45.83	279.57	0.00	-45.83
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004895340	0	34	-1.0	-41.38	292.56	0.36	-41.02
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004895340	1	34	-1.0	-41.38	292.56	0.36	-41.02
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004895341	0	33	-1.0	-43.57	287.04	-2.05	-45.62
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004895342	0	30	-1.0	-42.50	262.06	-0.60	-43.10
CCC(C)(CC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895343	0	40	-1.0	-47.71	305.11	1.15	-46.56
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004895344	0	37	-1.0	-49.10	300.99	-0.42	-49.52
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004895345	0	34	-1.0	-47.96	279.22	-0.81	-48.77
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C1	REAL250004895346	0	41	-1.0	-46.49	337.41	3.41	-43.08
COC(=O)C1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895347	0	35	-1.0	-45.38	292.03	0.65	-44.73
CC#CCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895348	0	36	-1.0	-47.76	305.12	2.02	-45.74
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004895349	0	36	-1.0	-44.01	287.98	-1.21	-45.22
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895350	0	46	-1.0	-46.41	349.92	2.75	-43.66
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004895351	0	36	-1.0	-46.74	287.98	1.43	-45.31
CC(C)(C)NS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004895352	0	38	-1.0	-45.50	301.00	-3.03	-48.53
CCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)[NH+](CC)CC	REAL250004895353	0	45	-1.0	-45.28	338.39	0.25	-45.03
CCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N(CC)CC	REAL250004895353	1	45	-1.0	-45.28	338.39	0.25	-45.03
COC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC1	REAL250004895354	0	36	-1.0	-46.35	289.90	-0.93	-47.28
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004895355	0	33	-1.0	-51.96	293.04	-3.89	-55.85
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004895356	0	40	-1.0	-48.06	330.60	2.49	-45.57
CC(=O)NCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895357	0	32	-1.0	-43.63	273.19	-3.32	-46.95
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004895358	0	35	-1.0	-55.53	299.21	0.55	-54.98
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004895359	0	44	-1.0	-44.53	312.99	2.78	-41.75
CC1=NSC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895360	0	31	-1.0	-42.47	274.24	-0.42	-42.89
CCC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=NN1C	REAL250004895361	0	38	-1.0	-56.55	317.37	0.27	-56.28
CN1CCOCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895362	0	38	-1.0	-45.85	301.19	-3.32	-49.17
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004895363	0	39	-1.0	-49.22	302.74	-0.32	-49.54
C#CCCCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895364	0	39	-1.0	-46.83	326.29	2.61	-44.22
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004895365	0	44	-1.0	-47.32	331.33	2.50	-44.82
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004895366	0	41	-1.0	-46.95	318.75	2.02	-44.93
CCCN1C=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=N1	REAL250004895367	0	38	-1.0	-48.30	319.57	0.69	-47.61
COC(C)CCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895368	0	38	-1.0	-46.69	309.23	-0.41	-47.10
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004895369	0	38	-1.0	-48.38	314.14	1.93	-46.45
C[C@H](C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=CC=CC=C1	REAL250004895370	0	38	-1.0	-47.38	311.46	2.51	-44.87
C[C@@H](C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=CC=CC=C1	REAL250004895371	0	38	-1.0	-47.15	311.45	2.51	-44.64
CCC1CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCO1	REAL250004895372	0	42	-1.0	-46.50	329.70	0.71	-45.79
CCC(C)C(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895373	0	40	-1.0	-45.50	307.09	1.49	-44.01
CC(C)OCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895374	0	41	-1.0	-47.06	331.82	0.53	-46.53
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895375	0	36	-1.0	-46.75	295.55	-1.01	-47.76
C=CCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC1	REAL250004895376	0	39	-1.0	-46.88	309.99	2.53	-44.35
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004895377	0	39	-1.0	-46.89	316.86	3.03	-43.86
COC1(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC1	REAL250004895378	0	39	-1.0	-48.95	307.74	-0.09	-49.04
CC1OCCCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895379	0	39	-1.0	-44.06	304.55	-0.15	-44.21
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895380	0	42	-1.0	-55.23	330.66	1.20	-54.03
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004895381	0	37	-1.0	-48.61	310.10	1.00	-47.61
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004895382	0	29	-1.0	-45.21	280.21	0.83	-44.38
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004895383	0	36	-1.0	-46.29	305.08	0.79	-45.50
CCC(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895384	0	37	-1.0	-45.11	290.97	1.02	-44.09
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004895385	0	41	-1.0	-47.23	310.05	1.87	-45.36
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004895386	0	29	-1.0	-45.87	280.34	0.86	-45.01
COC1CCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895387	0	42	-1.0	-50.25	322.62	0.38	-49.87
CCN1C=C(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C=N1	REAL250004895388	0	38	-1.0	-49.13	318.88	0.62	-48.51
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=N1	REAL250004895389	0	38	-1.0	-48.88	316.72	0.45	-48.43
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895390	0	41	-1.0	-47.36	330.25	3.12	-44.24
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004895391	0	34	-1.0	-50.03	289.58	0.40	-49.63
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004895392	0	36	-1.0	-46.77	302.54	-1.21	-47.98
CC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=CO1	REAL250004895393	0	32	-1.0	-50.29	276.80	0.11	-50.18
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895394	0	42	-1.0	-49.10	331.23	0.52	-48.58
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004895395	0	32	-1.0	-53.16	273.60	-1.58	-54.74
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895396	0	44	-1.0	-46.48	335.76	2.80	-43.68
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895397	0	41	-1.0	-47.14	313.41	2.06	-45.08
COC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=NN1C	REAL250004895398	0	36	-1.0	-53.85	299.74	-2.63	-56.48
CC1CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CO1	REAL250004895399	0	36	-1.0	-43.48	289.88	-0.90	-44.38
CC(C)C(F)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895400	0	34	-1.0	-45.51	281.05	0.30	-45.21
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895401	0	35	-1.0	-45.53	287.55	0.10	-45.43
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004895402	0	39	-1.0	-49.52	303.12	2.20	-47.32
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004895403	0	32	-1.0	-46.95	275.26	-0.07	-47.02
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004895404	0	34	-1.0	-44.81	290.72	-1.28	-46.09
COC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)C	REAL250004895405	0	38	-1.0	-46.93	303.82	1.07	-45.86
CN1CCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=O	REAL250004895406	0	36	-1.0	-52.11	294.64	-1.07	-53.18
COC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCCCC1	REAL250004895407	0	42	-1.0	-47.17	321.36	0.58	-46.59
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004895408	0	41	-1.0	-47.65	312.33	1.83	-45.82
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895409	0	42	-1.0	-51.03	323.12	1.48	-49.55
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004895410	0	34	-1.0	-50.15	294.02	-0.77	-50.92
CCOC1CC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004895411	0	42	-1.0	-49.73	337.66	0.99	-48.74
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004895412	0	36	-1.0	-42.56	294.92	-2.97	-45.53
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895413	0	38	-1.0	-44.49	316.18	0.32	-44.17
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004895414	0	35	-1.0	-45.58	284.49	0.91	-44.67
CCC1=NC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=CO1	REAL250004895415	0	34	-1.0	-50.32	292.87	-2.69	-53.01
CCOC1=NC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=CO1	REAL250004895416	0	35	-1.0	-48.66	304.19	-4.28	-52.94
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004895417	0	39	-1.0	-47.74	306.67	2.15	-45.59
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004895418	0	33	-1.0	-55.20	295.39	1.68	-53.52
CC(=O)CCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895419	0	36	-1.0	-54.58	300.71	0.44	-54.14
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895420	0	42	-1.0	-57.37	333.87	1.36	-56.01
CC1CCCC1CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895421	0	41	-1.0	-46.43	312.10	2.04	-44.39
CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=CC=CC=C1	REAL250004895422	0	38	-1.0	-47.40	311.45	2.51	-44.89
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004895423	0	30	-1.0	-46.84	262.99	-0.71	-47.55
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895424	0	37	-1.0	-53.87	311.09	0.75	-53.12
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004895425	0	35	-1.0	-48.41	284.57	0.97	-47.44
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895426	0	36	-1.0	-46.45	306.58	2.29	-44.16
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004895427	0	32	-1.0	-45.11	267.66	0.31	-44.80
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004895428	0	38	-1.0	-44.99	307.80	1.66	-43.33
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C1C#N	REAL250004895429	0	36	-1.0	-48.15	312.11	2.27	-45.88
CCOCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895430	0	39	-1.0	-50.24	310.43	0.96	-49.28
CC1CC(C)C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004895431	0	39	-1.0	-48.43	302.92	1.28	-47.15
CC(C)(C)NS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004895432	0	33	-1.0	-47.91	294.26	0.86	-47.05
CCC1CCCCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895433	0	44	-1.0	-45.92	324.68	2.58	-43.34
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895434	0	43	-1.0	-48.00	326.60	1.93	-46.07
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004895435	0	32	-1.0	-48.84	279.51	0.71	-48.13
CCCCC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895436	0	40	-1.0	-46.11	316.17	1.83	-44.28
CN1N=NC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895437	0	31	-1.0	-41.46	260.79	-2.14	-43.60
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004895438	0	39	-1.0	-46.79	300.29	-0.21	-47.00
COC(C)(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895439	0	38	-1.0	-48.42	296.56	0.24	-48.18
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004895440	0	28	-1.0	-48.12	258.59	-1.68	-49.80
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895441	0	34	-1.0	-52.63	298.96	-0.34	-52.97
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C(C#N)O1	REAL250004895442	0	33	-1.0	-40.88	293.59	0.61	-40.27
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004895443	0	38	-1.0	-43.39	310.90	1.81	-41.58
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004895444	0	35	-1.0	-37.98	286.99	0.49	-37.49
CCC(C)(OC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895445	0	38	-1.0	-45.46	297.96	-0.72	-46.18
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004895446	0	35	-1.0	-43.60	291.38	1.04	-42.56
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)NC(C)(C)C)[NH+](C)C	REAL250004895447	0	42	-1.0	-46.40	316.46	-0.43	-46.83
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)NC(C)(C)C)N(C)C	REAL250004895447	1	42	-1.0	-46.40	316.46	-0.43	-46.83
CCC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=CO1	REAL250004895448	0	35	-1.0	-49.23	294.38	0.86	-48.37
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004895449	0	39	-1.0	-47.38	305.35	-0.12	-47.50
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004895450	0	36	-1.0	-47.25	304.89	-0.86	-48.11
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=CN1C	REAL250004895451	0	36	-1.0	-54.98	296.52	1.36	-53.62
CC1COCCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895452	0	39	-1.0	-46.28	304.35	-0.32	-46.60
CC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=NS1	REAL250004895453	0	31	-1.0	-50.79	279.09	-0.46	-51.25
CC(C)C1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=CO1	REAL250004895454	0	38	-1.0	-49.89	314.36	1.49	-48.40
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895455	0	37	-1.0	-47.43	310.05	1.01	-46.42
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004895456	0	31	-1.0	-42.30	283.99	0.02	-42.28
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895457	0	40	-1.0	-51.94	323.24	1.77	-50.17
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004895458	0	35	-1.0	-50.65	302.86	-1.89	-52.54
CSC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC1	REAL250004895459	0	36	-1.0	-45.60	303.70	1.34	-44.26
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004895460	0	34	-1.0	-44.47	300.28	-0.04	-44.51
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004895461	0	35	-1.0	-46.11	303.05	-0.66	-46.77
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895462	0	40	-1.0	-43.38	321.34	1.31	-42.07
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004895463	0	31	-1.0	-44.50	268.67	0.02	-44.48
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004895464	0	37	-1.0	-47.66	299.84	-0.60	-48.26
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004895465	0	34	-1.0	-48.29	281.64	-1.51	-49.80
COC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1CC1	REAL250004895466	0	36	-1.0	-49.11	294.76	0.67	-48.44
CC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=CC=N1	REAL250004895467	0	34	-1.0	-46.47	288.92	0.22	-46.25
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004895468	0	34	-1.0	-42.60	284.56	0.37	-42.23
CN1N=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1C#N	REAL250004895469	0	33	-1.0	-47.83	294.92	-0.82	-48.65
COC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCCC1	REAL250004895470	0	39	-1.0	-46.85	304.07	-0.17	-47.02
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895471	0	37	-1.0	-54.03	313.21	2.22	-51.81
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895472	0	41	-1.0	-47.06	317.27	1.65	-45.41
COC1=CN=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895473	0	34	-1.0	-45.60	295.01	-3.88	-49.48
CC(C)(C)NS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004895474	0	36	-1.0	-45.91	289.45	-0.88	-46.79
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004895475	0	29	-1.0	-48.04	269.56	-0.13	-48.17
CSC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895476	0	33	-1.0	-45.76	289.51	0.84	-44.92
CCC(C)CCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895477	0	40	-1.0	-45.53	313.31	1.70	-43.83
CCOC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCCC1	REAL250004895478	0	42	-1.0	-47.48	325.96	0.75	-46.73
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004895479	0	36	-1.0	-52.70	299.97	1.20	-51.50
CCC1OCCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895480	0	39	-1.0	-47.04	306.03	-0.22	-47.26
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895481	0	36	-1.0	-47.54	298.88	-0.67	-48.21
CC(C)(C)CCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895482	0	46	-1.0	-45.19	354.23	3.00	-42.19
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004895483	0	44	-1.0	-47.24	345.84	0.92	-46.32
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004895484	0	38	-1.0	-46.72	295.57	1.23	-45.49
CC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=CS1	REAL250004895485	0	32	-1.0	-49.90	285.17	1.05	-48.85
CC1=COC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1C	REAL250004895486	0	35	-1.0	-50.23	293.80	0.64	-49.59
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004895487	0	39	-1.0	-48.50	322.44	3.33	-45.17
CC(C)(C)NS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004895488	0	29	-1.0	-45.95	258.83	-1.28	-47.23
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004895489	0	29	-1.0	-48.23	277.04	0.82	-47.41
COCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC1	REAL250004895490	0	39	-1.0	-49.78	311.03	0.42	-49.36
CCCC1=NC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=CO1	REAL250004895491	0	37	-1.0	-49.78	314.37	-1.93	-51.71
CN1N=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895492	0	31	-1.0	-48.31	270.89	-2.58	-50.89
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004895493	0	36	0.0	-55.82	302.58	3.28	-52.54
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004895493	1	35	-1.0	-45.19	299.16	2.79	-42.40
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895494	0	35	-1.0	-50.84	298.75	0.72	-50.12
COC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCOCC1	REAL250004895495	0	40	-1.0	-43.73	307.72	-2.09	-45.82
CC(C)C1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)OC=C1	REAL250004895496	0	38	-1.0	-51.23	313.36	1.29	-49.94
CSCC(C)(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895497	0	38	-1.0	-44.17	314.73	1.23	-42.94
CN1N=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C1Cl	REAL250004895498	0	32	-1.0	-49.88	292.00	-0.60	-50.48
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004895499	0	39	-1.0	-46.47	304.90	1.79	-44.68
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=CS1	REAL250004895500	0	32	-1.0	-48.40	281.45	1.03	-47.37
CN1N=CC(CCC(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895501	0	37	-1.0	-47.13	312.78	-1.07	-48.20
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004895502	0	39	-1.0	-45.97	306.12	2.30	-43.67
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895503	0	40	-1.0	-45.55	332.21	1.64	-43.91
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004895504	0	36	-1.0	-43.78	305.56	0.78	-43.00
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004895505	0	29	-1.0	-44.85	258.03	-0.08	-44.93
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004895506	0	40	-1.0	-53.88	331.83	2.05	-51.83
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004895507	0	41	-1.0	-47.93	313.57	1.88	-46.05
CC(C)(C)NS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004895508	0	29	-1.0	-44.37	270.73	-0.18	-44.55
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895509	0	41	-1.0	-47.54	328.57	2.53	-45.01
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004895510	0	39	-1.0	-49.77	318.23	-1.55	-51.32
CC1CCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1C	REAL250004895511	0	44	-1.0	-47.36	327.69	2.41	-44.95
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895512	0	37	-1.0	-47.73	301.99	-0.39	-48.12
CC(C)CCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895513	0	40	-1.0	-45.47	316.58	1.82	-43.65
CCCC1CCCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895514	0	44	-1.0	-48.32	339.99	2.97	-45.35
CN1N=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1Cl	REAL250004895515	0	32	-1.0	-46.59	290.30	-0.57	-47.16
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004895516	0	39	-1.0	-48.40	317.89	1.02	-47.38
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004895517	0	30	-1.0	-45.72	283.95	0.78	-44.94
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004895518	0	28	-1.0	-50.20	257.13	-1.28	-51.48
CCC1CCCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895519	0	41	-1.0	-48.15	313.81	2.04	-46.11
C#CCOC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895520	0	34	-1.0	-50.53	295.09	0.59	-49.94
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004895521	0	37	-1.0	-46.70	304.23	-0.33	-47.03
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004895522	0	36	-1.0	-58.63	299.84	-0.12	-58.75
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895523	0	41	-1.0	-47.26	309.49	2.37	-44.89
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C(C#N)N1	REAL250004895524	0	34	-1.0	-45.69	297.63	0.02	-45.67
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004895525	0	36	-1.0	-52.37	300.28	-0.14	-52.51
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004895526	0	37	-1.0	-52.57	297.98	0.80	-51.77
CC(C)(C)NS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004895527	0	33	-1.0	-46.69	289.62	1.12	-45.57
CN1C=CC(CCC(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895528	0	38	-1.0	-50.73	318.75	0.46	-50.27
CC1=C(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C=NN1C	REAL250004895529	0	38	-1.0	-49.53	315.85	0.21	-49.32
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895530	0	35	-1.0	-45.07	304.85	0.55	-44.52
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004895531	0	36	-1.0	-47.76	298.71	2.01	-45.75
COC1CCCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004895532	0	42	-1.0	-46.30	322.61	0.39	-45.91
CCN1N=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895533	0	34	-1.0	-48.42	292.71	-1.75	-50.17
CNC(=O)NCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895534	0	37	-1.0	-53.08	310.18	-4.05	-57.13
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895535	0	38	-1.0	-46.66	304.11	1.28	-45.38
CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)(F)F	REAL250004895536	0	34	-1.0	-51.01	282.61	0.45	-50.56
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895537	0	34	-1.0	-42.05	282.61	-1.28	-43.33
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895538	0	37	-1.0	-48.93	311.31	-1.16	-50.09
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004895539	0	36	-1.0	-46.60	295.97	1.67	-44.93
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004895540	0	42	-1.0	-47.79	312.85	2.37	-45.42
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004895541	0	33	-1.0	-53.59	282.50	0.61	-52.98
CC1=CSC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895542	0	32	-1.0	-48.73	284.97	0.98	-47.75
CCCC(OC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895543	0	38	-1.0	-47.24	310.10	0.70	-46.54
CN1C=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895544	0	32	-1.0	-56.30	276.00	-0.95	-57.25
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004895545	0	31	-1.0	-52.27	280.53	-0.00	-52.27
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004895546	0	35	-1.0	-52.51	299.18	-1.82	-54.33
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004895547	0	29	-1.0	-52.52	268.43	0.38	-52.14
COCC(C)C(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895548	0	41	-1.0	-46.24	321.98	-0.06	-46.30
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895549	0	38	-1.0	-47.34	309.30	1.99	-45.35
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004895550	0	28	-1.0	-46.92	258.30	-1.55	-48.47
COC(C)(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1CC1	REAL250004895551	0	39	-1.0	-49.70	307.42	1.46	-48.24
COC1CCCCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895552	0	42	-1.0	-49.12	327.73	1.59	-47.53
CC1=NC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C(C)O1	REAL250004895553	0	34	-1.0	-50.98	289.37	-2.65	-53.63
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004895554	0	38	-1.0	-45.48	309.12	2.11	-43.37
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004895555	0	36	-1.0	-50.54	305.89	-0.03	-50.57
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004895556	0	34	-1.0	-47.04	296.44	-0.07	-47.11
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004895557	0	34	-1.0	-44.78	300.68	0.00	-44.78
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N=N1	REAL250004895558	0	37	-1.0	-50.14	311.85	-1.05	-51.19
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004895559	0	41	-1.0	-43.82	311.41	2.13	-41.69
CC(C)(C)NS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004895560	0	39	-1.0	-54.26	315.01	0.31	-53.95
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004895561	0	37	-1.0	-47.40	310.72	-1.90	-49.30
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004895562	0	35	-1.0	-48.89	298.82	-1.75	-50.64
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004895563	0	38	-1.0	-45.86	301.42	1.48	-44.38
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004895564	0	32	-1.0	-49.86	288.95	-0.22	-50.08
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004895565	0	39	-1.0	-51.12	312.24	-1.38	-52.50
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004895566	0	36	-1.0	-44.00	296.48	1.27	-42.73
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004895567	0	34	-1.0	-53.83	290.81	-3.03	-56.86
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895568	0	37	-1.0	-49.72	319.69	3.04	-46.68
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N=C1	REAL250004895569	0	40	-1.0	-51.43	328.38	1.36	-50.07
CN1C=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N=N1	REAL250004895570	0	31	-1.0	-50.75	271.51	-2.44	-53.19
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895571	0	41	-1.0	-46.35	332.29	3.25	-43.10
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895572	0	34	-1.0	-44.57	299.98	0.10	-44.47
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004895573	0	35	-1.0	-45.78	300.38	0.92	-44.86
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004895574	0	35	-1.0	-46.76	304.67	0.07	-46.69
CN1C=NC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895575	0	32	-1.0	-48.91	270.51	0.87	-48.04
CC1=CC=C(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C=N1	REAL250004895576	0	37	-1.0	-47.34	310.98	0.79	-46.55
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895577	0	36	-1.0	-45.36	298.41	1.27	-44.09
COCCC(C)(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895578	0	41	-1.0	-48.88	322.84	-0.25	-49.13
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004895579	0	33	-1.0	-43.95	274.74	-1.71	-45.66
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004895580	0	35	-1.0	-46.44	292.40	1.25	-45.19
CCC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=CN1C	REAL250004895581	0	39	-1.0	-55.63	318.00	2.08	-53.55
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004895582	0	38	-1.0	-47.44	298.48	1.44	-46.00
CC(C)(C)NS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004895583	0	32	-1.0	-48.38	291.81	-0.08	-48.46
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004895584	0	38	-1.0	-42.79	302.84	1.64	-41.15
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004895585	0	41	-1.0	-45.20	312.22	2.08	-43.12
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004895586	0	38	-1.0	-50.51	319.86	1.83	-48.68
CCOC1CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004895587	0	39	-1.0	-49.28	316.53	0.22	-49.06
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004895588	0	38	-1.0	-47.40	317.32	1.54	-45.86
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004895589	0	39	-1.0	-45.79	311.37	-1.74	-47.53
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004895590	0	37	-1.0	-43.49	309.30	1.72	-41.77
CC(C)(C)NS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004895591	0	42	-1.0	-48.44	334.46	2.07	-46.37
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004895592	0	40	-1.0	-46.11	312.62	0.18	-45.93
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004895593	0	42	-1.0	-46.30	318.28	2.88	-43.42
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004895594	0	42	-1.0	-49.08	323.86	2.54	-46.54
CC1CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895595	0	39	-1.0	-48.82	308.73	2.22	-46.60
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N=N1	REAL250004895596	0	33	-1.0	-51.07	284.67	-1.00	-52.07
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004895597	0	37	-1.0	-50.95	292.67	-0.56	-51.51
CC(C)CCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895598	0	43	-1.0	-45.11	338.08	2.60	-42.51
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004895599	0	39	-1.0	-45.98	299.18	-0.21	-46.19
COCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCCC1	REAL250004895600	0	42	-1.0	-49.84	328.53	0.95	-48.89
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004895601	0	38	-1.0	-56.81	299.36	2.37	-54.44
CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1CCC1	REAL250004895602	0	38	-1.0	-46.40	301.36	1.65	-44.75
CC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=NC=C1C#N	REAL250004895603	0	35	-1.0	-45.16	308.23	0.39	-44.77
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895604	0	37	-1.0	-45.21	301.31	1.32	-43.89
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895605	0	41	-1.0	-49.16	320.20	1.12	-48.04
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004895606	0	44	-1.0	-48.11	334.53	2.49	-45.62
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895607	0	35	-1.0	-56.47	294.43	-0.28	-56.75
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004895608	0	39	-1.0	-48.57	322.44	3.33	-45.24
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004895609	0	31	-1.0	-43.02	283.88	0.10	-42.92
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895610	0	46	-1.0	-42.24	351.20	3.71	-38.53
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895611	0	43	-1.0	-45.98	325.85	2.16	-43.82
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004895612	0	40	-1.0	-47.01	312.17	0.92	-46.09
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N(C)N=C1	REAL250004895613	0	35	-1.0	-45.31	284.12	-0.06	-45.37
COCC(C)(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895614	0	41	-1.0	-44.56	319.31	0.09	-44.47
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004895615	0	38	-1.0	-49.64	301.45	1.56	-48.08
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895616	0	37	-1.0	-53.17	310.26	0.90	-52.27
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N=C1C	REAL250004895617	0	37	-1.0	-53.91	306.64	0.64	-53.27
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004895618	0	35	-1.0	-44.62	295.58	1.22	-43.40
C=CCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCCC1	REAL250004895619	0	42	-1.0	-46.43	318.68	3.39	-43.04
COC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=NN1C	REAL250004895620	0	36	-1.0	-51.10	308.98	-1.63	-52.73
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004895621	0	31	-1.0	-41.68	274.00	0.13	-41.55
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004895622	0	37	-1.0	-47.53	292.95	1.73	-45.80
CCCC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=CN1	REAL250004895623	0	39	-1.0	-54.54	319.62	1.25	-53.29
COC(CC(C)C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895624	0	41	-1.0	-47.48	327.30	1.21	-46.27
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004895625	0	34	-1.0	-49.45	296.80	1.32	-48.13
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004895626	0	39	-1.0	-46.62	303.38	2.17	-44.45
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895627	0	35	-1.0	-46.57	293.34	2.10	-44.47
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004895628	0	35	-1.0	-57.69	297.77	1.02	-56.67
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004895629	0	32	-1.0	-46.20	275.64	0.65	-45.55
CN1CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC1=O	REAL250004895630	0	39	-1.0	-43.19	312.97	-0.48	-43.67
CC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)N1C=CC=N1	REAL250004895631	0	38	-1.0	-45.29	311.46	0.43	-44.86
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004895632	0	33	-1.0	-47.05	280.00	1.07	-45.98
CC1CCCCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895633	0	41	-1.0	-45.52	306.37	1.95	-43.57
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004895634	0	38	-1.0	-46.90	303.05	1.62	-45.28
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004895635	0	32	-1.0	-45.52	285.08	0.96	-44.56
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004895636	0	32	-1.0	-51.28	269.42	0.55	-50.73
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895637	0	38	-1.0	-45.40	299.78	1.13	-44.27
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895638	0	35	-1.0	-46.85	302.27	-1.62	-48.47
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895639	0	42	-1.0	-46.93	326.18	2.60	-44.33
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004895640	0	39	-1.0	-47.07	310.10	2.12	-44.95
COC1=CC=NC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895641	0	35	-1.0	-53.38	297.73	-1.18	-54.56
CCN1C=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895642	0	35	-1.0	-56.52	297.31	-0.09	-56.61
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004895643	0	39	-1.0	-47.85	313.42	2.25	-45.60
COC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895644	0	33	-1.0	-45.26	275.11	-1.00	-46.26
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004895645	0	34	-1.0	-45.18	281.29	-0.06	-45.24
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004895646	0	40	-1.0	-57.03	323.11	2.54	-54.49
COCC1(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895647	0	39	-1.0	-46.25	318.21	0.09	-46.16
CN1C=CC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895648	0	35	-1.0	-55.27	296.55	-0.27	-55.54
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004895649	0	35	-1.0	-42.84	285.04	0.90	-41.94
C=CCN1C=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N=N1	REAL250004895650	0	35	-1.0	-50.08	305.88	-1.02	-51.10
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895651	0	44	-1.0	-47.71	344.42	2.93	-44.78
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004895652	0	39	-1.0	-51.11	321.34	3.48	-47.63
COC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004895653	0	33	-1.0	-47.21	287.56	-0.25	-47.46
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004895654	0	35	-1.0	-46.08	298.36	1.05	-45.03
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004895655	0	32	-1.0	-43.23	269.45	0.53	-42.70
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895656	0	38	-1.0	-46.98	314.30	1.42	-45.56
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895657	0	38	-1.0	-50.72	315.94	2.46	-48.26
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895658	0	38	-1.0	-48.32	314.26	1.41	-46.91
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895659	0	36	-1.0	-49.19	301.61	1.59	-47.60
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895660	0	41	-1.0	-46.69	317.52	2.15	-44.54
CC(C)C1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=CN1	REAL250004895661	0	39	-1.0	-54.81	318.22	1.05	-53.76
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004895662	0	39	-1.0	-48.07	315.30	2.53	-45.54
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004895663	0	40	-1.0	-47.42	307.84	2.28	-45.14
CC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)N1C=CN=C1	REAL250004895664	0	38	-1.0	-41.62	312.09	1.92	-39.70
CCN1C=CC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895665	0	38	-1.0	-55.53	318.08	0.60	-54.93
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004895666	0	34	-1.0	-48.67	281.33	-1.05	-49.72
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895667	0	41	-1.0	-54.92	330.33	-1.25	-56.17
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004895668	0	42	-1.0	-48.44	330.86	3.03	-45.41
CSCC1(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895669	0	39	-1.0	-45.61	327.57	2.15	-43.46
CCCC(C)(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895670	0	40	-1.0	-47.23	310.67	1.44	-45.79
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004895671	0	40	-1.0	-44.52	316.08	0.47	-44.05
CC(=CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)(C)C	REAL250004895672	0	41	-1.0	-47.66	318.23	1.94	-45.72
CN1C=C(C=CC(=O)[N-]S(=O)(=O)NC(C)(C)C)N=N1	REAL250004895673	0	35	-1.0	-54.23	305.18	-0.95	-55.18
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004895674	0	36	-1.0	-42.34	306.78	1.81	-40.53
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004895675	0	36	-1.0	-46.27	287.00	1.53	-44.74
CC(=CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=CC=CO1	REAL250004895676	0	36	-1.0	-46.98	304.02	1.38	-45.60
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004895677	0	32	-1.0	-42.78	277.37	0.44	-42.34
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895678	0	41	-1.0	-50.97	328.98	3.10	-47.87
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004895679	0	39	-1.0	-47.15	303.76	2.10	-45.05
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004895680	0	40	-1.0	-48.10	332.26	1.77	-46.33
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004895681	0	35	-1.0	-49.90	300.13	2.21	-47.69
COC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1CCOC1	REAL250004895682	0	40	-1.0	-47.58	315.21	-0.48	-48.06
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004895683	0	35	-1.0	-46.43	299.67	1.46	-44.97
COCCCOCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895684	0	42	-1.0	-44.21	345.21	-1.11	-45.32
CC1=C(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)OC=C1	REAL250004895685	0	35	-1.0	-48.33	295.82	0.75	-47.58
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004895686	0	36	-1.0	-53.49	299.94	0.77	-52.72
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895687	0	40	-1.0	-44.90	321.47	1.81	-43.09
CC1=NC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(N)=N1	REAL250004895688	0	35	-1.0	-42.64	293.88	-1.52	-44.16
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004895689	0	40	-1.0	-56.88	320.24	2.53	-54.35
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004895690	0	39	-1.0	-49.59	321.34	3.49	-46.10
COC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1CCCC1	REAL250004895691	0	42	-1.0	-49.64	323.31	2.13	-47.51
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895692	0	38	-1.0	-45.42	314.66	1.48	-43.94
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004895693	0	38	-1.0	-47.76	295.76	1.13	-46.63
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895694	0	39	-1.0	-44.76	302.66	1.47	-43.29
CC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1CCCO1	REAL250004895695	0	42	-1.0	-46.66	324.53	0.63	-46.03
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004895696	0	35	-1.0	-50.55	301.34	-0.90	-51.45
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004895697	0	35	-1.0	-43.66	297.78	1.08	-42.58
CC(C)(C)NS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004895698	0	32	-1.0	-53.45	282.10	-0.36	-53.81
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895699	0	42	-1.0	-46.72	325.84	2.41	-44.31
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004895700	0	42	-1.0	-46.32	335.88	0.83	-45.49
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004895701	0	31	-1.0	-56.40	272.55	-0.43	-56.83
CC1=COC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895702	0	32	-1.0	-49.93	273.74	-0.03	-49.96
COCC(OC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895703	0	36	-1.0	-46.54	297.96	-1.47	-48.01
CC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=CC=CO1	REAL250004895704	0	38	-1.0	-44.86	313.35	1.48	-43.38
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004895705	0	33	-1.0	-43.15	288.91	-0.51	-43.66
CCCC(OCC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895706	0	41	-1.0	-49.18	327.29	1.47	-47.71
COC1CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004895707	0	36	-1.0	-46.18	294.62	-0.74	-46.92
CCOC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1CC1	REAL250004895708	0	39	-1.0	-48.63	319.11	1.73	-46.90
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004895709	0	33	-1.0	-48.46	294.71	1.57	-46.89
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895710	0	41	-1.0	-51.15	332.33	3.31	-47.84
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004895711	0	36	-1.0	-49.19	306.20	0.59	-48.60
CC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=CC=NC=C1	REAL250004895712	0	40	-1.0	-44.45	324.68	1.47	-42.98
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004895713	0	31	-1.0	-50.65	278.01	-0.86	-51.51
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004895714	0	31	-1.0	-45.12	266.90	-4.42	-49.54
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004895715	0	42	-1.0	-47.31	328.09	2.84	-44.47
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895716	0	38	-1.0	-46.03	309.25	1.12	-44.91
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895717	0	35	-1.0	-46.28	296.43	1.54	-44.74
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895717	1	36	0.0	-42.88	299.86	2.06	-40.82
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895718	0	32	-1.0	-43.78	280.77	-0.23	-44.01
CC1=CC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)=CC(C)=C1	REAL250004895719	0	41	-1.0	-47.88	337.34	3.29	-44.59
CCOC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC1	REAL250004895720	0	39	-1.0	-46.94	309.68	0.06	-46.88
CCCCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)C	REAL250004895721	0	46	-1.0	-46.01	347.72	3.44	-42.57
COC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1CCC1	REAL250004895722	0	39	-1.0	-47.91	313.55	1.31	-46.60
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004895723	0	34	-1.0	-46.15	281.03	-0.89	-47.04
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004895724	0	36	-1.0	-46.87	288.99	1.62	-45.25
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004895725	0	42	-1.0	-46.63	328.07	2.84	-43.79
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895726	0	32	-1.0	-54.98	291.12	-0.44	-55.42
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004895727	0	29	-1.0	-48.39	277.06	0.84	-47.55
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004895728	0	36	-1.0	-47.36	293.17	1.63	-45.73
CN1C=C(CCC(=O)[N-]S(=O)(=O)NC(C)(C)C)N=N1	REAL250004895729	0	37	-1.0	-51.22	312.71	-0.75	-51.97
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895730	0	35	-1.0	-49.56	296.51	-0.13	-49.69
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004895731	0	29	-1.0	-49.01	277.03	0.76	-48.25
CCC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)(C)C	REAL250004895732	0	46	-1.0	-46.36	330.94	2.23	-44.13
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004895733	0	32	-1.0	-47.94	289.18	0.37	-47.57
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004895734	0	31	-1.0	-47.04	277.01	-3.13	-50.17
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004895735	0	34	-1.0	-49.11	293.35	0.44	-48.67
CCOC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)C	REAL250004895736	0	41	-1.0	-49.60	325.13	1.45	-48.15
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)C	REAL250004895737	0	41	-1.0	-43.03	322.09	-0.69	-43.72
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895738	0	38	-1.0	-44.23	300.61	-1.96	-46.19
CC1=NOC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895739	0	31	-1.0	-43.91	268.63	-0.66	-44.57
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895740	0	34	-1.0	-44.28	290.12	0.07	-44.21
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004895741	0	36	-1.0	-46.94	306.90	1.59	-45.35
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004895742	0	37	-1.0	-63.38	308.53	-2.74	-66.12
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895743	0	38	-1.0	-43.87	307.40	-1.87	-45.74
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004895744	0	32	-1.0	-47.70	272.83	0.27	-47.43
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895745	0	34	-1.0	-45.27	286.66	-1.75	-47.02
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004895746	0	35	-1.0	-57.70	297.81	1.74	-55.96
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895747	0	37	-1.0	-45.00	309.98	0.67	-44.33
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)S1	REAL250004895748	0	35	-1.0	-48.97	302.07	1.78	-47.19
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004895749	0	39	-1.0	-49.24	304.11	2.10	-47.14
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004895750	0	35	-1.0	-43.62	289.44	0.98	-42.64
CC1OC(C)C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1C	REAL250004895751	0	42	-1.0	-44.38	326.96	0.99	-43.39
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004895752	0	40	-1.0	-47.29	311.55	0.09	-47.20
CCOC(C)(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895753	0	38	-1.0	-49.87	302.82	0.45	-49.42
CSC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=CO1	REAL250004895754	0	33	-1.0	-49.26	299.34	0.49	-48.77
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004895755	0	32	-1.0	-49.74	289.93	0.39	-49.35
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004895756	0	39	-1.0	-47.98	313.27	2.43	-45.55
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895757	0	39	-1.0	-62.99	312.26	0.96	-62.03
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004895758	0	36	-1.0	-44.71	292.74	-0.89	-45.60
CC1C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1C1CC1	REAL250004895759	0	39	-1.0	-47.32	303.50	2.38	-44.94
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004895760	0	39	-1.0	-48.20	308.24	2.04	-46.16
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004895761	0	42	-1.0	-49.62	315.52	2.14	-47.48
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895762	0	38	-1.0	-43.64	306.23	0.73	-42.91
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004895763	0	30	-1.0	-50.72	263.02	-1.61	-52.33
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895764	0	35	-1.0	-58.73	295.50	0.07	-58.66
CC1CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)O1	REAL250004895765	0	39	-1.0	-44.58	306.31	-0.30	-44.88
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004895766	0	40	-1.0	-47.58	298.12	2.00	-45.58
CCN1C=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)=N1	REAL250004895767	0	38	-1.0	-50.21	316.20	0.56	-49.65
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004895768	0	35	-1.0	-43.85	310.35	0.48	-43.37
CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)C(C)(C)C	REAL250004895769	0	46	-1.0	-42.91	326.18	2.12	-40.79
COCC=CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895770	0	33	-1.0	-48.54	281.46	-1.36	-49.90
CCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCNC1=O	REAL250004895771	0	39	-1.0	-43.67	302.44	-1.18	-44.85
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895772	0	34	-1.0	-52.74	293.15	0.20	-52.54
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895773	0	34	-1.0	-41.48	289.78	0.22	-41.26
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004895774	0	30	-1.0	-43.07	275.69	-0.20	-43.27
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004895775	0	32	-1.0	-46.97	289.13	-0.80	-47.77
CCOCCCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895776	0	44	-1.0	-47.08	354.53	1.35	-45.73
CC1=CON=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895777	0	31	-1.0	-51.51	267.86	-0.80	-52.31
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004895778	0	34	-1.0	-44.10	293.68	2.51	-41.59
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895779	0	39	-1.0	-48.17	314.13	2.48	-45.69
CCN1N=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1C	REAL250004895780	0	38	-1.0	-49.41	313.90	0.42	-48.99
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004895781	0	35	-1.0	-51.89	298.12	-0.48	-52.37
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)N=C1	REAL250004895782	0	40	-1.0	-52.30	330.90	1.77	-50.53
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004895783	0	40	-1.0	-52.25	310.27	1.10	-51.15
CN1N=NC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895784	0	30	-1.0	-49.73	265.82	-3.03	-52.76
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004895785	0	35	-1.0	-48.91	302.52	-1.25	-50.16
CC1=NC=C(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004895786	0	34	-1.0	-48.67	291.94	-2.43	-51.10
CN1CCC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=O	REAL250004895787	0	39	-1.0	-61.08	313.90	1.01	-60.07
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895788	0	44	-1.0	-48.96	330.30	2.51	-46.45
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004895789	0	34	-1.0	-49.60	294.38	0.44	-49.16
CC1=COC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895790	0	32	-1.0	-49.84	276.47	-0.03	-49.87
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004895791	0	35	-1.0	-50.79	291.29	1.24	-49.55
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004895792	0	36	-1.0	-60.10	293.51	-1.37	-61.47
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895793	0	35	-1.0	-47.58	290.44	-3.23	-50.81
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)NC=N1	REAL250004895794	0	32	-1.0	-47.58	271.27	-0.66	-48.24
CN1C=NC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=CC1=O	REAL250004895795	0	34	-1.0	-56.11	293.26	-0.21	-56.32
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004895796	0	41	-1.0	-49.37	326.11	-1.50	-50.87
CCCC(CC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895797	0	40	-1.0	-46.07	312.11	1.79	-44.28
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004895798	0	37	-1.0	-49.33	309.97	2.73	-46.60
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004895799	0	39	-1.0	-46.21	302.71	2.03	-44.18
CCN1C=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1C	REAL250004895800	0	39	-1.0	-54.77	318.12	2.26	-52.51
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004895801	0	35	-1.0	-48.13	291.25	0.98	-47.15
CC(C)OC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC1	REAL250004895802	0	42	-1.0	-46.60	328.34	1.38	-45.22
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004895803	0	36	-1.0	-45.18	295.66	-2.51	-47.69
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895804	0	38	-1.0	-55.35	312.43	0.79	-54.56
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004895805	0	33	-1.0	-48.48	294.56	1.46	-47.02
CC(C)(C)NS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004895806	0	39	-1.0	-46.12	319.02	2.80	-43.32
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895807	0	38	-1.0	-43.42	296.37	1.27	-42.15
CC(C)(C)NS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004895808	0	33	-1.0	-48.87	279.46	0.11	-48.76
CC1COC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004895809	0	36	-1.0	-49.97	291.32	0.19	-49.78
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004895810	0	40	-1.0	-45.30	319.29	0.75	-44.55
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004895811	0	42	-1.0	-50.79	331.26	1.13	-49.66
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895812	0	39	-1.0	-47.64	309.60	-0.45	-48.09
C=C1CCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895813	0	39	-1.0	-46.15	309.05	1.98	-44.17
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004895814	0	42	-1.0	-46.11	315.11	2.37	-43.74
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004895815	0	36	-1.0	-47.08	296.67	0.90	-46.18
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895816	0	34	-1.0	-42.06	289.95	0.21	-41.85
CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1CCCO1	REAL250004895817	0	39	-1.0	-47.39	302.87	0.86	-46.53
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004895818	0	39	-1.0	-47.60	304.32	2.21	-45.39
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004895819	0	36	-1.0	-47.20	288.96	1.98	-45.22
COC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCSC1	REAL250004895820	0	37	-1.0	-42.17	303.00	-0.44	-42.61
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895821	0	35	-1.0	-52.84	299.81	0.42	-52.42
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895822	0	40	-1.0	-47.28	315.45	0.10	-47.18
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004895823	0	39	-1.0	-58.08	314.30	-2.48	-60.56
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895824	0	39	-1.0	-47.41	306.89	1.86	-45.55
C#CCSCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895825	0	31	-1.0	-47.81	284.81	0.84	-46.97
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895826	0	36	-1.0	-53.46	310.07	0.08	-53.38
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004895827	0	30	-1.0	-56.01	263.62	-1.32	-57.33
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004895828	0	35	-1.0	-45.93	283.38	0.53	-45.40
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895829	0	36	-1.0	-56.80	308.51	-2.60	-59.40
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895830	0	39	-1.0	-44.57	316.52	0.38	-44.19
CN1C=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N(C)C1=O	REAL250004895831	0	36	-1.0	-47.40	303.79	0.06	-47.34
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004895832	0	31	-1.0	-44.98	269.51	-0.63	-45.61
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004895833	0	33	-1.0	-43.46	285.45	-0.86	-44.32
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004895834	0	36	-1.0	-49.26	290.38	1.55	-47.71
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895835	0	36	-1.0	-56.60	309.00	1.94	-54.66
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004895836	0	39	-1.0	-46.26	306.51	2.16	-44.10
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004895837	0	38	-1.0	-53.02	307.22	1.66	-51.36
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004895838	0	42	-1.0	-46.41	319.18	2.76	-43.65
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895839	0	36	-1.0	-45.71	308.99	2.45	-43.26
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004895840	0	36	-1.0	-47.20	289.91	1.30	-45.90
CCCCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895841	0	41	-1.0	-48.76	328.80	2.68	-46.08
CC1=CC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)=NO1	REAL250004895842	0	34	-1.0	-53.36	290.68	0.17	-53.19
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895843	0	46	-1.0	-42.52	325.90	2.70	-39.82
CC1=NOC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895844	0	34	-1.0	-47.10	291.45	0.16	-46.94
C=CC(CC)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895845	0	38	-1.0	-44.52	304.39	1.55	-42.97
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004895846	0	35	-1.0	-55.55	300.03	2.72	-52.83
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895847	0	38	-1.0	-45.81	322.55	1.39	-44.42
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004895848	0	34	-1.0	-51.08	296.48	-0.14	-51.22
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004895849	0	37	-1.0	-58.26	307.08	2.18	-56.08
CC1=CC(CCC(=O)[N-]S(=O)(=O)NC(C)(C)C)=NO1	REAL250004895850	0	37	-1.0	-47.83	312.83	0.90	-46.93
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895851	0	44	0.0	-38.01	319.91	1.54	-36.47
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895851	1	44	0.0	-38.70	329.06	1.81	-36.89
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895851	1	43	-1.0	-49.10	326.97	-0.22	-49.32
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895852	0	39	-1.0	-44.33	311.89	-0.10	-44.43
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895853	0	41	-1.0	-47.98	328.56	3.03	-44.95
COC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=NC=N1	REAL250004895854	0	34	-1.0	-46.65	295.31	-2.25	-48.90
COC1=NC=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895855	0	34	-1.0	-49.01	295.15	-4.02	-53.03
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004895856	0	34	-1.0	-42.49	294.27	-2.36	-44.85
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004895857	0	37	-1.0	-42.43	297.69	1.04	-41.39
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895858	0	36	-1.0	-46.52	294.30	-1.01	-47.53
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004895859	0	29	-1.0	-43.69	261.00	-0.60	-44.29
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004895860	0	38	-1.0	-49.49	300.32	1.56	-47.93
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004895861	0	44	-1.0	-48.84	328.70	2.11	-46.73
CC1=CN=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)=C1	REAL250004895862	0	37	-1.0	-52.03	305.49	0.80	-51.23
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004895863	0	36	-1.0	-46.45	289.67	1.28	-45.17
CC(C)C1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)COC1	REAL250004895864	0	39	-1.0	-45.83	304.67	-0.51	-46.34
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004895865	0	34	-1.0	-54.92	293.21	-0.17	-55.09
CC1=CN=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C1C	REAL250004895866	0	37	-1.0	-53.66	306.72	0.68	-52.98
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004895867	0	42	-1.0	-45.17	317.44	0.29	-44.88
C=CCN1C=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=N1	REAL250004895868	0	36	-1.0	-48.54	310.88	0.48	-48.06
CC1CCC(C)(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895869	0	44	-1.0	-47.68	330.87	2.48	-45.20
CC(C)CC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)COC1	REAL250004895870	0	42	-1.0	-47.50	323.05	0.12	-47.38
CN1C=C(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)N=N1	REAL250004895871	0	34	-1.0	-58.45	290.55	-1.47	-59.92
CC1=NOC(CCC(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895872	0	37	-1.0	-44.19	312.85	0.95	-43.24
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004895873	0	44	-1.0	-47.60	337.44	2.63	-44.97
CC(C)CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)C	REAL250004895874	0	46	-1.0	-46.20	343.11	3.16	-43.04
C[C@@H](C(=O)[N-]S(=O)(=O)NC(C)(C)C)N1C=NN=N1	REAL250004895875	0	33	-1.0	-38.26	280.80	-1.36	-39.62
CNC(=O)CCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895876	0	35	-1.0	-46.68	294.13	-2.70	-49.38
C=C(F)C1(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC1	REAL250004895877	0	39	-1.0	-44.28	312.65	2.01	-42.27
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004895878	0	33	-1.0	-47.45	297.49	1.85	-45.60
CC(C)(C)NS(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004895879	0	42	-1.0	-49.53	328.12	1.78	-47.75
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004895880	0	38	-1.0	-44.12	317.45	2.00	-42.12
CC1=CC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N=C1F	REAL250004895881	0	34	-1.0	-50.47	294.76	0.06	-50.41
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004895882	0	37	-1.0	-47.26	296.48	-0.17	-47.43
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004895883	0	41	-1.0	-45.70	327.65	2.46	-43.24
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004895884	0	42	-1.0	-47.02	322.48	0.26	-46.76
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004895885	0	42	-1.0	-48.47	325.64	2.89	-45.58
COC1CCCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895886	0	39	-1.0	-51.62	309.80	0.06	-51.56
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004895887	0	39	-1.0	-47.14	299.07	2.01	-45.13
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004895888	0	38	-1.0	-51.83	316.07	0.93	-50.90
CCC1=NC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=CS1	REAL250004895889	0	34	-1.0	-52.19	301.29	-0.34	-52.53
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004895890	0	42	-1.0	-46.51	319.55	2.77	-43.74
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004895891	0	42	-1.0	-45.48	320.47	2.68	-42.80
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004895892	0	37	-1.0	-48.04	295.03	-0.10	-48.14
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004895893	0	42	-1.0	-49.54	323.79	2.55	-46.99
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004895894	0	35	-1.0	-48.29	299.34	0.72	-47.57
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004895895	0	36	-1.0	-50.44	307.98	1.70	-48.74
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004895896	0	38	-1.0	-45.66	303.97	1.68	-43.98
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004895897	0	32	-1.0	-45.89	267.87	0.36	-45.53
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004895898	0	40	-1.0	-49.69	309.64	2.60	-47.09
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895899	0	42	-1.0	-47.94	322.52	2.59	-45.35
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895900	0	41	-1.0	-49.11	327.89	3.57	-45.54
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895901	0	35	-1.0	-65.43	297.01	0.90	-64.53
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004895902	0	36	-1.0	-48.81	304.46	2.49	-46.32
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004895903	0	42	-1.0	-47.18	315.18	2.58	-44.60
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895904	0	34	-1.0	-45.80	290.66	-0.07	-45.87
COC1(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004895905	0	36	-1.0	-49.65	295.17	0.64	-49.01
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004895906	0	42	-1.0	-46.45	322.10	2.85	-43.60
CC1=NSC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895907	0	31	-1.0	-44.40	279.89	-0.49	-44.89
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004895908	0	35	-1.0	-63.47	298.68	2.51	-60.96
CCOCCOCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895909	0	42	-1.0	-45.67	345.52	-0.75	-46.42
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004895910	0	32	-1.0	-49.34	273.06	0.58	-48.76
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004895911	0	40	-1.0	-51.27	323.09	0.73	-50.54
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004895912	0	34	-1.0	-41.28	279.94	0.28	-41.00
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004895913	0	39	-1.0	-51.48	310.05	-2.14	-53.62
CC1=CSC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895914	0	35	-1.0	-45.96	306.40	1.75	-44.21
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004895915	0	34	-1.0	-49.18	280.58	0.25	-48.93
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004895916	0	35	-1.0	-48.33	288.95	1.14	-47.19
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004895917	0	36	-1.0	-42.34	306.78	1.81	-40.53
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004895918	0	39	-1.0	-50.96	315.93	3.45	-47.51
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004895919	0	32	-1.0	-47.44	292.09	-0.16	-47.60
COC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=CS1	REAL250004895920	0	33	-1.0	-55.36	293.21	0.73	-54.63
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004895921	0	36	-1.0	-46.06	303.25	1.86	-44.20
C=C(C)CCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895922	0	38	-1.0	-45.45	311.94	1.76	-43.69
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895923	0	38	-1.0	-46.95	312.30	-0.76	-47.71
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004895924	0	33	-1.0	-47.53	285.11	0.16	-47.37
CC(C)(C)NS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004895925	0	32	-1.0	-48.23	288.66	-0.22	-48.45
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004895926	0	42	-1.0	-44.09	322.81	0.43	-43.66
CCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)C	REAL250004895927	0	40	-1.0	-41.35	307.21	2.28	-39.07
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004895928	0	34	-1.0	-49.56	290.98	-1.27	-50.83
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895929	0	39	-1.0	-49.54	319.86	3.35	-46.19
CC(C)(C)NS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004895930	0	33	-1.0	-48.42	296.00	-0.14	-48.56
CC(=CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)C	REAL250004895931	0	38	-1.0	-47.23	302.20	1.53	-45.70
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004895932	0	34	-1.0	-44.45	290.91	0.18	-44.27
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004895933	0	37	-1.0	-48.25	298.34	-0.10	-48.35
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004895934	0	38	-1.0	-47.33	317.48	1.57	-45.76
CCC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C(C)O1	REAL250004895935	0	38	-1.0	-49.76	316.29	1.69	-48.07
CCC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C(C)O1	REAL250004895936	0	38	-1.0	-48.93	316.28	1.69	-47.24
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895937	0	36	-1.0	-43.92	290.96	-0.96	-44.88
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895938	0	46	-1.0	-45.47	346.97	2.72	-42.75
CCC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)OC=N1	REAL250004895939	0	34	-1.0	-47.26	288.74	-2.67	-49.93
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N=CS1	REAL250004895940	0	31	-1.0	-51.32	274.90	-1.01	-52.33
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004895941	0	41	-1.0	-48.17	316.90	1.71	-46.46
CSC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)C	REAL250004895942	0	38	-1.0	-45.54	312.35	1.15	-44.39
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004895943	0	32	-1.0	-46.88	267.89	0.37	-46.51
CC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=CC(C)=N1	REAL250004895944	0	37	-1.0	-47.23	310.53	0.83	-46.40
CC1CC(C)(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004895945	0	38	-1.0	-48.07	295.23	1.25	-46.82
COCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCCO1	REAL250004895946	0	40	-1.0	-50.44	321.58	-1.46	-51.90
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895947	0	36	-1.0	-55.12	299.27	0.62	-54.50
C#CC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCCC1	REAL250004895948	0	37	-1.0	-48.09	302.70	1.79	-46.30
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004895949	0	36	-1.0	-59.05	296.36	0.96	-58.09
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004895950	0	35	-1.0	-43.85	292.32	-0.64	-44.49
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004895951	0	42	-1.0	-48.96	317.12	2.32	-46.64
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004895952	0	34	-1.0	-46.15	294.18	1.79	-44.36
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004895953	0	40	-1.0	-47.24	304.71	-0.01	-47.25
CCC(CCOC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895954	0	41	-1.0	-46.49	324.28	0.08	-46.41
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895955	0	35	-1.0	-46.99	294.79	-0.52	-47.51
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004895956	0	35	-1.0	-43.01	293.76	0.21	-42.80
CCC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N=CS1	REAL250004895957	0	34	-1.0	-51.75	296.39	-0.25	-52.00
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCO1	REAL250004895958	0	34	-1.0	-47.07	279.17	-0.32	-47.39
CCCN1C=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895959	0	38	-1.0	-55.98	318.80	0.65	-55.33
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895960	0	34	-1.0	-40.47	289.05	0.65	-39.82
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895961	0	36	-1.0	-50.90	291.58	1.94	-48.96
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004895962	0	38	-1.0	-50.25	307.85	1.60	-48.65
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004895963	0	36	-1.0	-41.60	299.55	1.70	-39.90
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004895964	0	32	-1.0	-46.28	272.19	-4.19	-50.47
CC(C)(C)NS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004895965	0	38	-1.0	-46.15	301.74	-4.99	-51.14
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895966	0	36	-1.0	-46.64	295.36	-2.59	-49.23
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004895967	0	37	-1.0	-44.39	312.14	1.94	-42.45
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004895968	0	40	-1.0	-46.81	316.46	0.09	-46.72
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004895969	0	38	-1.0	-54.30	313.52	1.35	-52.95
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004895970	0	44	-1.0	-47.31	334.73	2.53	-44.78
CC(C)(C)NS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004895971	0	30	-1.0	-46.96	264.84	-1.85	-48.81
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004895972	0	42	-1.0	-47.94	322.72	2.55	-45.39
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004895973	0	38	-1.0	-54.02	317.79	1.50	-52.52
CC(C)=CCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895974	0	38	-1.0	-45.48	308.31	1.76	-43.72
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895975	0	35	-1.0	-52.69	294.78	0.16	-52.53
CC(=O)OCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895976	0	37	-1.0	-47.36	313.02	0.72	-46.64
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004895977	0	35	-1.0	-53.83	303.90	0.03	-53.80
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004895978	0	37	-1.0	-42.55	299.62	0.46	-42.09
CC1=NC=C(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)S1	REAL250004895979	0	34	-1.0	-46.38	301.23	-0.06	-46.44
CCCC(CC)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895980	0	43	-1.0	-46.14	330.50	2.39	-43.75
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004895981	0	33	-1.0	-46.23	290.50	1.38	-44.85
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895982	0	37	-1.0	-41.69	318.77	-2.42	-44.11
COCC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)OC=C1	REAL250004895983	0	36	-1.0	-48.49	306.81	-0.89	-49.38
COC1=CN=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004895984	0	35	-1.0	-47.55	296.68	-1.15	-48.70
CC(C)(C)NS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004895985	0	34	-1.0	-46.75	285.93	-3.62	-50.37
CC1=CNC(CCC(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004895986	0	38	-1.0	-48.19	317.23	0.05	-48.14
CC(C)(C)NS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004895987	0	40	-1.0	-47.65	322.05	-0.38	-48.03
CN1N=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C1F	REAL250004895988	0	32	-1.0	-48.60	282.47	-1.02	-49.62
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004895989	0	35	-1.0	-44.73	291.57	1.07	-43.66
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004895990	0	35	-1.0	-44.65	294.39	1.35	-43.30
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004895991	0	30	-1.0	-49.24	280.41	-0.83	-50.07
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004895992	0	31	-1.0	-45.07	266.90	-4.42	-49.49
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004895993	0	31	-1.0	-45.05	266.93	-4.42	-49.47
CCC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1CC1	REAL250004895994	0	41	-1.0	-45.34	320.21	2.38	-42.96
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895995	0	36	-1.0	-48.88	295.88	1.89	-46.99
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004895996	0	37	-1.0	-47.66	307.27	-2.67	-50.33
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004895997	0	36	-1.0	-43.74	300.41	-0.19	-43.93
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004895998	0	36	-1.0	-48.01	294.22	-2.33	-50.34
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004895999	0	34	-1.0	-47.72	296.82	0.78	-46.94
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004896000	0	34	-1.0	-44.23	292.53	-2.83	-47.06
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004896001	0	41	-1.0	-44.96	324.46	2.33	-42.63
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004896002	0	40	-1.0	-50.09	317.15	0.31	-49.78
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004896003	0	39	-1.0	-47.60	316.27	3.02	-44.58
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004896004	0	35	-1.0	-43.56	287.33	0.91	-42.65
CC1CCC(C)(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004896005	0	41	-1.0	-47.94	317.12	2.00	-45.94
CCC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)=CO1	REAL250004896006	0	38	-1.0	-51.74	319.91	1.49	-50.25
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004896007	0	42	-1.0	-49.88	317.78	2.44	-47.44
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896008	0	44	-1.0	-43.49	335.60	0.44	-43.05
CCSC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896009	0	35	-1.0	-47.81	297.48	0.88	-46.93
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004896010	0	37	-1.0	-49.61	299.52	-1.04	-50.65
CCC1(C)CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004896011	0	41	-1.0	-47.25	318.75	2.00	-45.25
CC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C(F)F	REAL250004896012	0	34	-1.0	-44.36	284.15	0.58	-43.78
CC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C(C)C=N1	REAL250004896013	0	37	-1.0	-45.85	305.12	0.88	-44.97
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004896014	0	38	-1.0	-49.04	312.68	1.46	-47.58
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004896015	0	42	-1.0	-50.88	326.18	0.93	-49.95
CC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=NC(C)=N1	REAL250004896016	0	36	-1.0	-48.38	306.50	-0.15	-48.53
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=NS1	REAL250004896017	0	31	-1.0	-42.76	275.29	-0.20	-42.96
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004896018	0	34	-1.0	-49.10	296.69	-0.87	-49.97
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004896019	0	31	-1.0	-38.31	279.84	-0.42	-38.73
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896020	0	35	-1.0	-48.42	301.95	-0.35	-48.77
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896021	0	38	-1.0	-57.50	318.84	1.14	-56.36
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004896022	0	39	-1.0	-47.65	316.83	3.04	-44.61
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004896023	0	33	-1.0	-62.89	296.74	-0.37	-63.26
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004896024	0	37	-1.0	-53.01	307.98	1.23	-51.78
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004896025	0	40	-1.0	-45.45	311.53	0.18	-45.27
CCN1C=NC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004896026	0	34	-1.0	-59.18	292.31	0.52	-58.66
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004896027	0	33	-1.0	-46.05	286.90	-0.16	-46.21
CC(C)CC(F)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896028	0	37	-1.0	-44.72	301.19	1.07	-43.65
C=C(Cl)CCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896029	0	32	-1.0	-43.61	285.84	0.84	-42.77
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896030	0	41	-1.0	-46.55	321.15	2.35	-44.20
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004896031	0	41	-1.0	-45.52	325.74	2.61	-42.91
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004896032	0	41	0.0	-40.01	309.40	1.52	-38.49
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004896032	1	41	0.0	-40.13	309.39	1.52	-38.61
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896033	0	38	-1.0	-42.24	313.23	2.06	-40.18
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004896034	0	34	-1.0	-48.03	294.46	-1.34	-49.37
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896035	0	41	-1.0	-43.74	316.86	1.98	-41.76
CCC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)OC	REAL250004896036	0	38	-1.0	-46.70	303.75	0.06	-46.64
CCC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1CCC1	REAL250004896037	0	44	-1.0	-46.08	334.35	2.85	-43.23
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896038	0	38	-1.0	-48.15	317.17	1.24	-46.91
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896039	0	38	-1.0	-46.81	317.32	1.26	-45.55
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004896040	0	42	-1.0	-47.76	314.21	2.33	-45.43
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004896041	0	37	-1.0	-40.88	300.17	0.45	-40.43
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896042	0	38	-1.0	-47.72	306.88	1.76	-45.96
CCCC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)OC=N1	REAL250004896043	0	37	-1.0	-47.67	310.23	-1.88	-49.55
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=N1	REAL250004896044	0	37	-1.0	-52.69	305.64	0.76	-51.93
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004896045	0	35	-1.0	-56.34	295.93	-0.40	-56.74
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004896046	0	37	-1.0	-45.34	300.46	-0.58	-45.92
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004896047	0	40	-1.0	-49.93	306.87	0.11	-49.82
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004896048	0	34	-1.0	-49.24	278.64	-1.07	-50.31
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004896049	0	36	-1.0	-46.19	288.50	1.42	-44.77
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004896050	0	34	-1.0	-46.21	285.16	0.14	-46.07
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004896051	0	34	-1.0	-55.21	292.22	0.03	-55.18
C#CCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCCC1	REAL250004896052	0	40	-1.0	-48.19	313.87	3.33	-44.86
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004896053	0	35	-1.0	-43.13	294.89	1.94	-41.19
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896054	0	38	-1.0	-51.43	319.47	1.50	-49.93
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896055	0	35	-1.0	-48.58	300.66	1.67	-46.91
CC(C)C1CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004896056	0	41	-1.0	-47.07	323.00	2.24	-44.83
CC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=NNC1=O	REAL250004896057	0	34	-1.0	-42.26	292.65	-2.56	-44.82
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004896058	0	34	-1.0	-59.09	294.09	-0.39	-59.48
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004896059	0	33	-1.0	-44.84	284.16	-0.02	-44.86
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004896060	0	35	-1.0	-39.39	291.98	0.38	-39.01
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004896061	0	36	-1.0	-48.81	304.46	2.49	-46.32
COC(=O)C1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1C	REAL250004896062	0	38	-1.0	-45.62	313.52	1.27	-44.35
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896063	0	35	-1.0	-41.14	304.33	0.55	-40.59
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004896064	0	37	-1.0	-49.51	311.43	3.05	-46.46
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004896065	0	37	-1.0	-49.09	300.42	-0.55	-49.64
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004896066	0	40	-1.0	-49.06	312.88	0.92	-48.14
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004896067	0	35	-1.0	-46.89	287.51	0.91	-45.98
CCSCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896068	0	32	-1.0	-46.70	279.04	0.32	-46.38
CN1C=NC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1=O	REAL250004896069	0	34	-1.0	-60.98	290.30	0.22	-60.76
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896070	0	44	-1.0	-46.04	342.78	3.18	-42.86
CC1CCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004896071	0	36	-1.0	-50.47	291.86	0.39	-50.08
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004896072	0	34	-1.0	-53.33	288.25	2.40	-50.93
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C2	REAL250004896073	0	40	-1.0	-45.45	319.60	0.10	-45.35
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004896074	0	38	-1.0	-45.69	301.58	-0.15	-45.84
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004896075	0	34	-1.0	-51.64	299.40	2.57	-49.07
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004896076	0	40	-1.0	-45.81	306.43	-0.03	-45.84
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004896077	0	37	-1.0	-49.76	294.86	-0.50	-50.26
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004896078	0	40	-1.0	-46.20	316.21	0.01	-46.19
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004896079	0	36	-1.0	-46.77	299.97	1.72	-45.05
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004896080	0	36	-1.0	-43.37	300.42	1.18	-42.19
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004896082	0	41	-1.0	-47.55	332.86	3.17	-44.38
CC(C)(C)NS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004896083	0	39	-1.0	-46.40	306.45	2.16	-44.24
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004896084	0	38	-1.0	-44.19	310.79	1.71	-42.48
COCCOCC=CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896085	0	40	-1.0	-51.23	336.93	-1.12	-52.35
CC1=CCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004896086	0	39	-1.0	-46.46	309.37	2.04	-44.42
CC[C@H](CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)C	REAL250004896087	0	43	-1.0	-45.83	322.88	2.00	-43.83
CC1=C(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)SC=C1	REAL250004896088	0	35	-1.0	-46.31	303.91	1.67	-44.64
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004896089	0	36	-1.0	-47.05	288.29	1.69	-45.36
CCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)N1C=NC=N1	REAL250004896090	0	37	-1.0	-41.42	306.44	1.81	-39.61
C#CCC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCOC1	REAL250004896091	0	38	-1.0	-45.90	306.86	0.21	-45.69
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004896092	0	37	-1.0	-49.41	304.68	-0.14	-49.55
CCC=CC=CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896093	0	36	-1.0	-47.76	304.36	1.81	-45.95
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004896094	0	35	-1.0	-48.30	299.29	1.17	-47.13
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896095	0	39	-1.0	-46.83	316.86	-0.07	-46.90
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004896096	0	36	-1.0	-46.33	290.55	1.51	-44.82
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004896097	0	38	-1.0	-48.27	309.99	1.44	-46.83
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004896098	0	38	-1.0	-48.18	303.10	0.70	-47.48
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004896099	0	37	-1.0	-46.44	305.60	1.45	-44.99
CCN1N=NC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1C	REAL250004896100	0	37	-1.0	-51.25	309.92	-1.04	-52.29
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004896101	0	32	-1.0	-46.99	273.38	-1.36	-48.35
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896102	0	33	-1.0	-47.86	285.40	-1.61	-49.47
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004896103	0	38	-1.0	-45.69	316.25	1.94	-43.75
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896104	0	34	-1.0	-47.19	288.90	-1.70	-48.89
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004896105	0	33	-1.0	-50.07	280.08	1.05	-49.02
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004896106	0	30	-1.0	-49.03	270.05	-1.25	-50.28
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004896107	0	42	-1.0	-44.81	315.33	0.15	-44.66
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004896108	0	34	-1.0	-45.87	283.72	2.45	-43.42
CC1=NN(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)N=N1	REAL250004896109	0	33	-1.0	-48.17	286.82	-1.98	-50.15
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004896110	0	35	-1.0	-51.80	299.33	1.73	-50.07
CCN1N=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C1C	REAL250004896111	0	38	-1.0	-57.12	317.14	0.39	-56.73
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004896112	0	39	-1.0	-46.74	306.41	2.30	-44.44
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896113	0	39	-1.0	-51.59	314.05	3.04	-48.55
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004896114	0	34	-1.0	-47.59	279.21	-0.80	-48.39
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004896115	0	34	-1.0	-46.88	293.99	-0.11	-46.99
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004896116	0	42	-1.0	-46.66	331.20	2.90	-43.76
CN1C=C(OCC(=O)[N-]S(=O)(=O)NC(C)(C)C)C=N1	REAL250004896117	0	36	-1.0	-49.87	308.24	-0.34	-50.21
C=CC1(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCC1	REAL250004896118	0	36	-1.0	-48.27	289.55	1.58	-46.69
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004896119	0	37	-1.0	-45.90	294.58	-0.62	-46.52
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896120	0	44	-1.0	-48.40	334.28	2.66	-45.74
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C[C@H]12	REAL250004896121	0	36	-1.0	-48.69	293.15	1.57	-47.12
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004896122	0	35	-1.0	-46.68	299.50	0.75	-45.93
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004896123	0	38	-1.0	-49.68	311.49	1.27	-48.41
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004896124	0	30	-1.0	-46.68	263.12	-0.58	-47.26
CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1CCOC1	REAL250004896125	0	39	-1.0	-44.05	307.11	-0.36	-44.41
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004896126	0	36	-1.0	-47.18	287.66	1.52	-45.66
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004896127	0	38	-1.0	-42.43	301.92	-2.38	-44.81
CC1=CC=NC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004896128	0	34	-1.0	-53.04	289.48	0.15	-52.89
CC1CCOC1CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896129	0	39	-1.0	-50.54	311.15	0.57	-49.97
CC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=NN1C	REAL250004896130	0	35	-1.0	-56.99	295.33	-0.49	-57.48
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C2	REAL250004896131	0	40	-1.0	-46.37	323.62	2.67	-43.70
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004896132	0	36	-1.0	-50.60	293.66	1.49	-49.11
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004896133	0	42	-1.0	-47.23	317.97	2.55	-44.68
CCCOCCCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896134	0	41	-1.0	-46.70	333.04	0.59	-46.11
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004896135	0	33	-1.0	-45.32	288.92	0.75	-44.57
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896136	0	46	-1.0	-45.78	339.68	2.48	-43.30
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C[C@@H]12	REAL250004896137	0	37	-1.0	-52.40	306.88	-0.06	-52.46
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004896138	0	42	-1.0	-45.11	322.45	0.31	-44.80
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004896139	0	36	-1.0	-47.48	301.28	1.67	-45.81
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004896140	0	36	-1.0	-52.24	302.25	1.43	-50.81
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004896141	0	39	-1.0	-46.69	301.75	0.73	-45.96
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004896142	0	36	-1.0	-55.42	296.12	1.07	-54.35
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004896143	0	34	-1.0	-48.32	286.34	-0.09	-48.41
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004896144	0	39	-1.0	-46.44	314.79	2.44	-44.00
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004896145	0	38	-1.0	-47.82	317.46	0.08	-47.74
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896146	0	43	-1.0	-46.39	330.07	2.21	-44.18
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004896147	0	39	-1.0	-46.22	309.71	1.83	-44.39
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004896148	0	42	-1.0	-48.37	332.94	2.80	-45.57
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004896149	0	42	-1.0	-48.80	322.14	2.50	-46.30
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004896150	0	29	-1.0	-45.64	256.52	-0.04	-45.68
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004896151	0	29	-1.0	-44.88	258.03	-0.08	-44.96
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004896152	0	40	-1.0	-47.86	317.21	0.17	-47.69
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004896153	0	35	-1.0	-53.84	292.21	1.82	-52.02
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C[C@@H]12	REAL250004896154	0	36	-1.0	-49.26	294.45	1.62	-47.64
CC1=NC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=C1C#N	REAL250004896155	0	35	-1.0	-42.41	307.33	0.47	-41.94
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004896156	0	32	-1.0	-48.58	272.99	0.28	-48.30
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004896157	0	35	-1.0	-45.08	286.95	1.04	-44.04
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004896158	0	36	-1.0	-42.87	291.46	-0.93	-43.80
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004896159	0	42	-1.0	-51.15	329.12	1.68	-49.47
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004896160	0	40	-1.0	-50.68	317.28	1.33	-49.35
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004896161	0	39	-1.0	-48.63	316.72	2.22	-46.41
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004896162	0	34	-1.0	-43.99	293.57	-0.04	-44.03
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004896163	0	34	-1.0	-45.00	278.73	-1.23	-46.23
COC1=CN=NC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1	REAL250004896164	0	34	-1.0	-49.72	292.79	-2.33	-52.05
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004896165	0	35	-1.0	-45.72	298.50	1.31	-44.41
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896166	0	39	-1.0	-42.48	305.98	-2.01	-44.49
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004896167	0	41	-1.0	-47.16	320.77	2.04	-45.12
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896168	0	36	-1.0	-48.37	284.34	-1.17	-49.54
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004896169	0	42	-1.0	-46.46	330.28	0.54	-45.92
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004896170	0	40	-1.0	-47.07	313.92	1.18	-45.89
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004896171	0	37	-1.0	-42.83	312.36	-0.68	-43.51
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004896172	0	40	-1.0	-51.65	318.74	1.54	-50.11
CC1CCCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CC1	REAL250004896173	0	44	-1.0	-46.33	327.68	2.60	-43.73
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004896174	0	36	-1.0	-52.34	299.68	2.74	-49.60
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004896175	0	32	-1.0	-45.16	272.05	0.75	-44.41
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004896176	0	34	-1.0	-55.58	294.54	2.39	-53.19
CC1=NNC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=C1Cl	REAL250004896177	0	32	-1.0	-43.03	290.11	-1.23	-44.26
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004896178	0	32	-1.0	-39.26	283.37	-0.48	-39.74
CC(C)(C)NS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004896179	0	40	-1.0	-46.48	312.84	0.10	-46.38
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004896180	0	38	-1.0	-47.20	310.53	1.05	-46.15
CC(C)(C)NS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004896181	0	37	-1.0	-49.06	301.09	0.72	-48.34
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004896182	0	42	-1.0	-47.30	331.06	3.00	-44.30
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004896183	0	39	-1.0	-47.59	304.51	1.82	-45.77
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004896184	0	37	-1.0	-50.78	305.62	0.68	-50.10
CC1CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)CCS1	REAL250004896185	0	39	-1.0	-44.18	316.99	1.96	-42.22
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004896186	0	39	-1.0	-49.12	306.84	2.24	-46.88
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004896187	0	38	-1.0	-46.61	302.12	1.55	-45.06
CC(C)(C)NS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004896188	0	37	-1.0	-45.38	300.02	1.08	-44.30
COC1CC(CCC(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004896189	0	42	-1.0	-47.46	337.71	0.78	-46.68
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=NO1	REAL250004896190	0	37	-1.0	-50.96	309.64	0.76	-50.20
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004896191	0	39	-1.0	-45.61	316.53	2.17	-43.44
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004896192	0	34	-1.0	-45.46	292.27	-0.91	-46.37
CC(C)(C)NS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004896193	0	31	-1.0	-50.92	269.49	0.85	-50.07
COCC(C)(O)CC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896194	0	39	-1.0	-42.98	311.63	-2.09	-45.07
CCC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C=CS1	REAL250004896195	0	35	-1.0	-48.36	301.72	1.79	-46.57
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004896196	0	41	0.0	-54.19	319.64	1.45	-52.74
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004896197	0	39	-1.0	-44.20	309.48	-0.14	-44.34
CC(C)(C)NS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004896198	0	37	-1.0	-46.10	298.35	0.84	-45.26
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004896199	0	37	-1.0	-43.16	301.83	1.39	-41.77
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004896200	0	39	-1.0	-43.59	311.66	-2.23	-45.82
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004896201	0	37	-1.0	-47.20	301.67	-2.04	-49.24
CC1CC(CC(=O)[N-]S(=O)(=O)NC(C)(C)C)C(C)O1	REAL250004896202	0	42	-1.0	-44.21	325.39	0.39	-43.82
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004896203	0	29	-1.0	-44.88	271.94	-0.10	-44.98
CC1=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)SC(F)=C1	REAL250004896204	0	32	-1.0	-42.96	286.63	1.12	-41.84
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004896205	0	38	-1.0	-49.15	304.76	1.56	-47.59
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004896206	0	38	-1.0	-52.82	317.44	1.58	-51.24
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896207	0	40	-1.0	-45.01	327.26	1.50	-43.51
CC(C)(C)NS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004896208	0	37	-1.0	-48.76	292.09	1.92	-46.84
CC(C)(C)NS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004896209	0	36	-1.0	-47.83	296.52	1.71	-46.12
CC1=CC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)=CN1C	REAL250004896210	0	36	-1.0	-57.12	300.50	1.37	-55.75
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)NC(C)(C)C	REAL250004896211	0	41	0.0	-62.69	336.99	1.65	-61.04
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004896212	0	44	0.0	-48.93	333.30	1.97	-46.96
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)NC(C)(C)C)C1	REAL250004896212	1	44	0.0	-48.93	333.30	1.97	-46.96
CC(C)(C)NS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004896213	0	39	-1.0	-48.50	322.44	3.33	-45.17
CC1=NC=C(C(=O)[N-]S(=O)(=O)NC(C)(C)C)O1	REAL250004896214	0	31	-1.0	-47.34	271.27	-3.26	-50.60
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2S1)C1CC1	REAL250004896215	0	28	-1.0	-52.47	274.25	3.09	-49.38
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896216	0	33	-1.0	-50.70	301.98	3.67	-47.03
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2S1)C1CCC1	REAL250004896217	0	31	-1.0	-52.48	290.47	3.59	-48.89
CCOCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896218	0	31	-1.0	-53.23	298.33	2.65	-50.58
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896219	0	31	-1.0	-53.32	293.45	3.61	-49.71
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896220	0	31	-1.0	-53.06	295.64	3.76	-49.30
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896221	0	33	-1.0	-51.62	302.43	3.60	-48.02
CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896222	0	24	-1.0	-50.06	243.44	1.49	-48.57
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896223	0	33	-1.0	-51.92	304.18	3.50	-48.42
CC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896224	0	30	-1.0	-51.09	284.30	2.96	-48.13
CCCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896225	0	33	-1.0	-50.92	306.75	3.85	-47.07
CCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896226	0	30	-1.0	-50.78	285.25	3.07	-47.71
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896227	0	31	-1.0	-51.33	294.69	3.84	-47.49
COC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896228	0	31	-1.0	-53.38	296.70	2.39	-50.99
COC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896229	0	31	-1.0	-53.38	296.70	2.39	-50.99
C=CCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896230	0	31	-1.0	-50.56	298.06	3.63	-46.93
CCC=CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896231	0	31	-1.0	-53.26	298.43	3.67	-49.59
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896232	0	31	-1.0	-54.38	294.18	3.67	-50.71
CC1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3S2)CC1	REAL250004896233	0	31	-1.0	-53.16	293.96	3.75	-49.41
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896234	0	31	-1.0	-53.11	295.66	3.76	-49.35
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896235	0	31	-1.0	-53.07	295.65	3.76	-49.31
CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896236	0	27	-1.0	-50.55	263.75	2.30	-48.25
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2S1)C1(F)CC1	REAL250004896237	0	28	-1.0	-51.04	280.92	3.13	-47.91
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2S1)C1CC1F	REAL250004896238	0	28	-1.0	-48.01	281.07	3.18	-44.83
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896239	0	31	-1.0	-53.11	295.66	3.76	-49.35
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004896240	0	31	-1.0	-53.36	296.70	2.38	-50.98
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCOCC2)=C1	REAL250004896241	0	34	-1.0	-48.49	294.57	-0.15	-48.64
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCCCC2)=C1	REAL250004896242	0	39	-1.0	-48.38	321.19	2.99	-45.39
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)=C1	REAL250004896243	0	37	-1.0	-50.35	307.23	2.56	-47.79
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)=C1	REAL250004896244	0	30	-1.0	-46.59	285.39	2.19	-44.40
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=C1	REAL250004896245	0	29	-1.0	-49.53	273.95	0.33	-49.20
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)=C1	REAL250004896246	0	30	-1.0	-47.62	291.58	1.82	-45.80
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004896247	0	27	-1.0	-51.99	261.41	0.01	-51.98
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)SC=C1	REAL250004896248	0	30	-1.0	-50.43	287.08	1.72	-48.71
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)S1	REAL250004896249	0	30	-1.0	-51.42	291.98	1.82	-49.60
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)=C1	REAL250004896250	0	31	-1.0	-51.78	293.93	1.40	-50.38
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)=C1	REAL250004896251	0	30	-1.0	-56.24	283.55	2.19	-54.05
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=C1	REAL250004896252	0	30	-1.0	-52.40	278.99	2.12	-50.28
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC(C)C)=C1	REAL250004896253	0	32	-1.0	-47.18	279.58	1.09	-46.09
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCCC2)=C1	REAL250004896254	0	36	-1.0	-48.97	303.51	2.27	-46.70
CCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896255	0	35	-1.0	-47.40	305.84	2.04	-45.36
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CSC=C2)=C1	REAL250004896256	0	27	-1.0	-51.38	270.15	0.96	-50.42
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)C=CO1	REAL250004896257	0	30	-1.0	-51.08	279.73	0.81	-50.27
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)=C1	REAL250004896258	0	34	-1.0	-49.53	296.71	2.26	-47.27
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004896259	0	27	-1.0	-52.03	261.72	0.00	-52.03
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004896260	0	30	-1.0	-48.88	268.09	1.00	-47.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004896261	0	33	-1.0	-48.93	284.42	1.60	-47.33
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)=C1	REAL250004896262	0	33	-1.0	-51.47	295.03	2.79	-48.68
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2CCCC2)=C1	REAL250004896263	0	39	-1.0	-47.86	327.04	3.10	-44.76
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)=C1	REAL250004896264	0	30	-1.0	-50.10	285.40	2.19	-47.91
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CS2)=C1	REAL250004896265	0	27	-1.0	-50.59	270.18	1.03	-49.56
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=C1	REAL250004896266	0	35	-1.0	-46.10	294.55	1.61	-44.49
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)C=NN1C	REAL250004896267	0	33	-1.0	-51.74	298.91	0.28	-51.46
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=N2)=C1	REAL250004896268	0	32	-1.0	-56.28	296.43	0.81	-55.47
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)=C1	REAL250004896269	0	33	-1.0	-53.05	300.38	2.77	-50.28
CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896270	0	30	-1.0	-49.86	275.93	0.06	-49.80
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896271	0	30	-1.0	-49.67	271.05	1.02	-48.65
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC(C)C)=C1	REAL250004896272	0	35	-1.0	-47.53	301.92	1.78	-45.75
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)=C1	REAL250004896273	0	30	-1.0	-51.15	283.40	-0.22	-51.37
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)=C1	REAL250004896274	0	34	-1.0	-48.37	295.36	2.16	-46.21
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)=C(C)O1	REAL250004896275	0	33	-1.0	-51.53	301.64	1.63	-49.90
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CSCC#N)=C1	REAL250004896276	0	28	-1.0	-50.32	285.22	0.79	-49.53
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)=C1	REAL250004896277	0	31	-1.0	-52.35	283.06	1.96	-50.39
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896278	0	31	-1.0	-44.07	290.85	-3.19	-47.26
CSC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896279	0	30	-1.0	-49.51	282.96	0.72	-48.79
CCSCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896280	0	33	-1.0	-45.53	307.55	1.83	-43.70
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)O1	REAL250004896281	0	33	-1.0	-52.52	304.80	1.60	-50.92
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)=C1	REAL250004896282	0	33	-1.0	-46.03	303.50	-0.29	-46.32
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2CCCO2)=C1	REAL250004896283	0	37	-1.0	-49.47	319.27	0.81	-48.66
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2COCCO2)=C1	REAL250004896284	0	32	-1.0	-48.95	286.49	-0.89	-49.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)=C1	REAL250004896285	0	32	-1.0	-45.85	295.47	1.40	-44.45
COCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896286	0	33	-1.0	-48.96	296.52	-0.45	-49.41
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896287	0	33	-1.0	-50.52	296.15	0.75	-49.77
CCOCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896288	0	36	-1.0	-48.99	318.37	0.51	-48.48
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCOC(C)C)=C1	REAL250004896289	0	36	-1.0	-45.90	317.15	0.50	-45.40
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1	REAL250004896290	0	31	-1.0	-56.85	284.34	0.58	-56.27
CC1=CN=CC(S(=O)(=O)[N-]C(=O)COCC2CC2)=C1	REAL250004896291	0	34	-1.0	-50.32	307.59	1.65	-48.67
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)C=C1	REAL250004896292	0	33	-1.0	-52.48	300.38	2.78	-49.70
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCCC2)=C1	REAL250004896293	0	36	-1.0	-48.32	304.55	2.36	-45.96
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)=C1	REAL250004896294	0	30	-1.0	-47.18	291.34	1.65	-45.53
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004896295	0	30	-1.0	-49.52	273.24	1.17	-48.35
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896296	0	41	-1.0	-47.54	339.15	3.80	-43.74
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896297	0	35	-1.0	-47.49	296.16	2.24	-45.25
CCCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896298	0	38	-1.0	-47.26	327.34	2.82	-44.44
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896299	0	33	-1.0	-54.55	302.16	-1.97	-56.52
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCCO2)=C1	REAL250004896300	0	34	-1.0	-53.38	297.45	0.77	-52.61
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896301	0	34	-1.0	-47.46	307.43	0.39	-47.07
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)=C1	REAL250004896302	0	31	-1.0	-43.61	285.36	0.77	-42.84
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896303	0	33	-1.0	-46.51	300.59	-1.78	-48.29
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)O1	REAL250004896304	0	30	-1.0	-52.69	283.32	0.82	-51.87
C=CCSCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896305	0	31	-1.0	-48.56	298.69	1.59	-46.97
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)OC=C1	REAL250004896306	0	30	-1.0	-52.40	279.29	0.69	-51.71
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)N1C	REAL250004896307	0	34	-1.0	-52.93	303.22	2.45	-50.48
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)=C1	REAL250004896308	0	33	-1.0	-47.68	303.52	1.62	-46.06
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1	REAL250004896309	0	32	-1.0	-46.84	300.09	0.85	-45.99
CC1=CN=CC(S(=O)(=O)[N-]C(=O)COC2CCCC2)=C1	REAL250004896310	0	37	-1.0	-50.48	320.86	2.12	-48.36
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896311	0	36	-1.0	-46.24	320.88	-0.96	-47.20
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)=C1	REAL250004896312	0	33	-1.0	-47.35	303.76	0.69	-46.66
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896313	0	33	-1.0	-55.94	298.94	-0.23	-56.17
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CSC(C)C)=C1	REAL250004896314	0	33	-1.0	-48.92	304.15	1.67	-47.25
CSCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896315	0	27	-1.0	-48.52	264.41	0.14	-48.38
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896316	0	32	-1.0	-48.11	280.02	1.01	-47.10
CSCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896317	0	30	-1.0	-45.49	286.08	0.95	-44.54
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1	REAL250004896318	0	32	-1.0	-48.38	281.79	0.92	-47.46
CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896319	0	32	-1.0	-47.42	284.34	1.26	-46.16
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896320	0	41	-1.0	-47.16	348.84	3.60	-43.56
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004896321	0	30	-1.0	-47.81	272.29	1.26	-46.55
CCCSCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896322	0	33	-1.0	-48.34	307.38	1.83	-46.51
CC(=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1)C1CC1	REAL250004896323	0	34	-1.0	-49.74	298.94	2.46	-47.28
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)=C1	REAL250004896324	0	34	-1.0	-51.27	296.79	2.32	-48.95
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896325	0	30	-1.0	-50.02	274.29	-0.21	-50.23
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)=C1	REAL250004896326	0	33	-1.0	-47.33	299.87	0.83	-46.50
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896327	0	36	-1.0	-50.58	317.23	1.59	-48.99
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896328	0	36	-1.0	-49.44	313.86	2.56	-46.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)=C1	REAL250004896329	0	29	-1.0	-62.54	282.88	-3.24	-65.78
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)OCC2CC2)=C1	REAL250004896330	0	37	-1.0	-50.80	327.58	2.37	-48.43
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896331	0	30	-1.0	-50.02	274.29	-0.21	-50.23
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)=C1	REAL250004896332	0	36	-1.0	-47.31	309.24	2.54	-44.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)COC(C)C)=C1	REAL250004896333	0	33	-1.0	-50.08	296.20	0.80	-49.28
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896334	0	34	-1.0	-49.47	310.24	1.42	-48.05
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)=C1	REAL250004896335	0	31	-1.0	-45.48	281.88	-2.69	-48.17
CCCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896336	0	33	-1.0	-49.80	297.42	0.86	-48.94
COCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896337	0	36	-1.0	-47.03	318.02	0.33	-46.70
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896338	0	37	-1.0	-50.30	330.46	2.10	-48.20
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)S1	REAL250004896339	0	29	-1.0	-49.64	287.08	-0.12	-49.76
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896340	0	33	-1.0	-50.09	295.37	0.63	-49.46
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)=C1	REAL250004896341	0	30	-1.0	-46.53	277.92	0.26	-46.27
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)=C1	REAL250004896342	0	33	-1.0	-50.90	304.18	0.50	-50.40
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896343	0	35	-1.0	-49.19	296.00	1.39	-47.80
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCCCC2)=C1	REAL250004896344	0	39	-1.0	-48.80	314.29	2.66	-46.14
COC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896345	0	33	-1.0	-49.49	294.16	0.33	-49.16
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CCOCC2)=C1	REAL250004896346	0	37	-1.0	-47.74	308.38	0.26	-47.48
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896347	0	38	-1.0	-47.18	319.30	2.50	-44.68
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC(C)CC(C)C)=C1	REAL250004896348	0	41	-1.0	-47.27	336.46	3.02	-44.25
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCOC2)=C1	REAL250004896349	0	34	-1.0	-46.63	294.53	-0.13	-46.76
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CSC=N2)=C1	REAL250004896350	0	26	-1.0	-54.66	264.69	-1.10	-55.76
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896351	0	33	-1.0	-50.56	292.36	1.90	-48.66
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)N=CO1	REAL250004896352	0	29	-1.0	-53.42	274.23	-2.66	-56.08
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)=C1	REAL250004896353	0	36	-1.0	-49.92	303.74	2.10	-47.82
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1	REAL250004896354	0	26	-1.0	-53.27	256.24	-3.48	-56.75
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)=C1	REAL250004896355	0	37	-1.0	-48.83	317.24	2.93	-45.90
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCC(C)(C)C)=C1	REAL250004896356	0	41	-1.0	-47.69	339.58	2.96	-44.73
CCC(CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1)C(C)C	REAL250004896357	0	41	-1.0	-47.97	329.56	2.70	-45.27
COCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896358	0	33	-1.0	-45.76	294.73	-0.53	-46.29
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896359	0	31	-1.0	-50.08	288.83	0.63	-49.45
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1	REAL250004896360	0	33	-1.0	-51.87	301.53	0.40	-51.47
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)C=N1	REAL250004896361	0	33	-1.0	-51.19	304.91	0.65	-50.54
CCCCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896362	0	36	-1.0	-49.63	318.92	1.64	-47.99
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCOCC2)=C1	REAL250004896363	0	37	-1.0	-47.14	312.25	0.60	-46.54
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896364	0	33	-1.0	-45.81	304.49	1.51	-44.30
C=CCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896365	0	30	-1.0	-47.07	275.66	1.04	-46.03
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)=C1	REAL250004896366	0	39	-1.0	-49.51	317.83	2.69	-46.82
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1	REAL250004896367	0	33	-1.0	-47.47	294.47	2.05	-45.42
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)C)=C1	REAL250004896368	0	35	-1.0	-47.61	295.92	1.58	-46.03
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)=C1	REAL250004896369	0	38	-1.0	-46.81	307.81	1.95	-44.86
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896370	0	33	-1.0	-51.32	287.80	0.24	-51.08
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)=C1	REAL250004896371	0	35	-1.0	-46.13	294.76	0.05	-46.08
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896372	0	35	-1.0	-48.24	301.52	1.77	-46.47
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)N=NN1C	REAL250004896373	0	32	-1.0	-54.38	294.01	-1.23	-55.61
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)=C1	REAL250004896374	0	38	-1.0	-47.80	318.08	2.17	-45.63
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004896375	0	31	-1.0	-48.30	276.89	1.50	-46.80
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)N=CO1	REAL250004896376	0	32	-1.0	-53.79	295.71	-1.89	-55.68
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCOC2)=C1	REAL250004896377	0	34	-1.0	-47.60	295.56	-0.23	-47.83
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)=C1	REAL250004896378	0	39	-1.0	-49.55	317.84	2.71	-46.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)=C1	REAL250004896379	0	33	-1.0	-50.89	302.20	1.89	-49.00
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004896380	0	33	-1.0	-48.21	289.25	1.79	-46.42
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896381	0	38	-1.0	-46.28	308.77	2.08	-44.20
CCC=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896382	0	30	-1.0	-49.72	276.03	1.07	-48.65
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)=C1	REAL250004896383	0	32	-1.0	-48.96	290.21	1.00	-47.96
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)=C1	REAL250004896384	0	39	-1.0	-49.23	323.23	2.89	-46.34
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CC1	REAL250004896385	0	33	-1.0	-50.61	294.40	1.69	-48.92
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1	REAL250004896386	0	30	-1.0	-50.55	287.05	1.65	-48.90
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)O1	REAL250004896387	0	33	-1.0	-53.34	301.22	1.51	-51.83
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2CCC2)=C1	REAL250004896388	0	36	-1.0	-47.70	311.08	2.57	-45.13
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896389	0	37	-1.0	-49.06	331.28	1.09	-47.97
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004896390	0	29	-1.0	-50.07	269.10	-0.41	-50.48
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)=C1	REAL250004896391	0	29	-1.0	-42.65	280.99	0.88	-41.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=C1	REAL250004896392	0	33	-1.0	-48.64	291.20	1.81	-46.83
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)=C1	REAL250004896393	0	33	-1.0	-48.58	303.49	1.46	-47.12
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C)=C1	REAL250004896394	0	41	-1.0	-48.37	329.96	2.80	-45.57
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)=C1	REAL250004896395	0	32	-1.0	-55.01	290.86	0.89	-54.12
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCC1	REAL250004896396	0	36	-1.0	-50.84	305.09	2.01	-48.83
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)=C1	REAL250004896397	0	39	-1.0	-49.26	323.56	3.29	-45.97
CCOCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896398	0	33	-1.0	-45.59	296.87	-0.25	-45.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2CCOC2)=C1	REAL250004896399	0	37	-1.0	-48.86	316.79	0.50	-48.36
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=C1	REAL250004896400	0	33	-1.0	-49.87	286.73	1.53	-48.34
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896401	0	33	-1.0	-47.43	297.16	1.82	-45.61
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)=C1	REAL250004896402	0	37	-1.0	-50.37	314.36	3.02	-47.35
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)=C1	REAL250004896403	0	30	-1.0	-43.42	281.34	1.18	-42.24
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CC1	REAL250004896404	0	36	-1.0	-51.14	315.76	2.44	-48.70
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896405	0	41	-1.0	-50.88	327.87	2.35	-48.53
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004896406	0	31	-1.0	-51.39	279.40	1.61	-49.78
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)=C1	REAL250004896407	0	31	-1.0	-57.22	288.16	1.61	-55.61
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004896408	0	31	-1.0	-51.31	280.53	1.72	-49.59
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCCCO2)=C1	REAL250004896409	0	37	-1.0	-51.67	315.47	1.65	-50.02
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)=C1	REAL250004896410	0	34	-1.0	-51.50	296.04	-0.13	-51.63
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)COC1	REAL250004896411	0	34	-1.0	-50.13	296.56	-0.38	-50.51
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896412	0	36	-1.0	-48.32	312.52	0.19	-48.13
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)=C1	REAL250004896413	0	32	-1.0	-48.66	296.19	0.92	-47.74
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)=C1	REAL250004896414	0	34	-1.0	-48.59	300.37	-1.72	-50.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)=C1	REAL250004896415	0	32	-1.0	-48.69	290.23	0.97	-47.72
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896416	0	36	-1.0	-49.25	305.53	2.35	-46.90
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896417	0	30	-1.0	-50.75	271.78	1.07	-49.68
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=C1	REAL250004896418	0	34	-1.0	-50.29	299.18	2.44	-47.85
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896419	0	38	-1.0	-47.89	315.84	2.34	-45.55
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)=C1	REAL250004896420	0	29	-1.0	-44.78	280.38	0.39	-44.39
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCC1	REAL250004896421	0	39	-1.0	-51.45	326.79	2.75	-48.70
CCC(=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1)CC	REAL250004896422	0	36	-1.0	-49.21	311.12	2.51	-46.70
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2)=CN=C1	REAL250004896423	0	32	-1.0	-49.70	295.40	0.96	-48.74
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)=C1	REAL250004896424	0	39	-1.0	-48.03	324.97	2.99	-45.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)=C1	REAL250004896425	0	37	-1.0	-50.62	316.66	2.97	-47.65
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)=C1	REAL250004896426	0	36	-1.0	-50.65	305.61	2.18	-48.47
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCSC2)=C1	REAL250004896427	0	31	-1.0	-44.07	284.20	1.33	-42.74
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)=C1	REAL250004896428	0	32	-1.0	-53.19	297.36	0.52	-52.67
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)=C1	REAL250004896428	1	32	-1.0	-53.19	297.36	0.52	-52.67
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=C1	REAL250004896429	0	33	-1.0	-48.86	287.82	1.60	-47.26
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004896430	0	30	-1.0	-49.54	271.57	1.18	-48.36
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)=C1	REAL250004896431	0	33	-1.0	-53.58	302.94	1.43	-52.15
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CSC=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896433	0	28	-1.0	-48.74	277.01	0.62	-48.12
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)O1	REAL250004896434	0	37	-1.0	-52.84	319.88	1.85	-50.99
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCCC1	REAL250004896435	0	39	-1.0	-48.95	318.12	3.38	-45.57
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)=C1	REAL250004896436	0	37	-1.0	-48.93	316.02	3.84	-45.09
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=C1	REAL250004896437	0	33	-1.0	-48.98	288.46	1.72	-47.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)N=C1	REAL250004896438	0	32	-1.0	-55.41	296.27	0.85	-54.56
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)O1	REAL250004896439	0	33	-1.0	-50.86	304.02	1.66	-49.20
CCCC(C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1)C(C)C	REAL250004896440	0	41	-1.0	-47.54	333.92	3.63	-43.91
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896441	0	41	-1.0	-47.82	339.10	3.79	-44.03
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CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=C1	REAL250004896443	0	30	-1.0	-49.68	282.10	0.84	-48.84
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896444	0	33	-1.0	-49.90	301.91	1.53	-48.37
COCCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CC1	REAL250004896445	0	37	-1.0	-49.95	327.94	0.74	-49.21
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896446	0	33	-1.0	-50.75	302.69	1.38	-49.37
CC1=CN=CC(S(=O)(=O)[N-]C(=O)COC2(C)CCC2)=C1	REAL250004896447	0	37	-1.0	-51.24	318.53	1.87	-49.37
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCCO2)=C1	REAL250004896448	0	34	-1.0	-51.60	295.59	1.10	-50.50
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCC1	REAL250004896449	0	34	-1.0	-51.51	296.36	2.29	-49.22
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896450	0	36	-1.0	-50.48	316.97	1.60	-48.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=C1	REAL250004896451	0	33	-1.0	-49.04	288.48	1.72	-47.32
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)=C1	REAL250004896452	0	37	-1.0	-51.26	309.88	2.50	-48.76
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=C1	REAL250004896453	0	31	-1.0	-45.22	278.59	-1.17	-46.39
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCC2C)=C1	REAL250004896454	0	36	-1.0	-49.43	300.45	2.10	-47.33
CC1=CN=CC(S(=O)(=O)[N-]C(=O)COC(C)(C)C)=C1	REAL250004896455	0	36	-1.0	-50.66	310.23	1.20	-49.46
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004896456	0	34	-1.0	-47.48	311.62	2.56	-44.92
COCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CC1	REAL250004896457	0	34	-1.0	-52.86	302.42	0.92	-51.94
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)OC=N1	REAL250004896458	0	29	-1.0	-49.31	274.09	-2.68	-51.99
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2)O1	REAL250004896459	0	32	-1.0	-50.00	296.08	-1.94	-51.94
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl)=C1	REAL250004896460	0	26	-1.0	-41.80	273.18	0.88	-40.92
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CC1=NOC=N1	REAL250004899461	0	29	-1.0	-46.05	270.31	-1.81	-47.86
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CCC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)C=CO1	REAL250004899463	0	29	-1.0	-57.99	277.67	-1.38	-59.37
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CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)C=CN1C	REAL250004899466	0	30	-1.0	-63.71	280.66	-0.84	-64.55
CC1COCCC1C(=O)[N-]S(=O)(=O)CC1=NOC=N1	REAL250004899467	0	33	-1.0	-54.77	287.62	-2.56	-57.33
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)=NS1	REAL250004899468	0	25	-1.0	-59.30	262.40	-2.66	-61.96
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)C=CO1	REAL250004899469	0	32	-1.0	-58.56	297.68	-0.76	-59.32
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)=C1	REAL250004899470	0	31	-1.0	-56.05	293.37	-1.19	-57.24
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CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)O1	REAL250004899472	0	28	-1.0	-52.40	283.85	-2.24	-54.64
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O=C(CCC(F)F)[N-]S(=O)(=O)CC1=NOC=N1	REAL250004899474	0	25	-1.0	-52.97	251.99	-2.18	-55.15
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=NOC=N1	REAL250004899475	0	29	-1.0	-57.59	269.24	-1.15	-58.74
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COC(C(=O)[N-]S(=O)(=O)CC1=NOC=N1)C1CC1	REAL250004899478	0	30	-1.0	-55.99	280.10	-1.50	-57.49
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)=CC=N1	REAL250004899479	0	28	-1.0	-54.92	272.23	-1.98	-56.90
CC(C)(C(=O)[N-]S(=O)(=O)CC1=NOC=N1)C(F)F	REAL250004899480	0	28	-1.0	-51.18	267.88	-1.83	-53.01
CN1N=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)=C1C#N	REAL250004899481	0	27	-1.0	-56.26	278.23	-3.04	-59.30
COC1(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)CCCC1	REAL250004899482	0	33	-1.0	-55.40	287.39	-2.39	-57.79
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)CC2=NOC=N2)=C1	REAL250004899483	0	31	-1.0	-62.48	296.52	0.00	-62.48
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CC1=NOC=N1	REAL250004899484	0	35	-1.0	-56.22	308.04	-1.22	-57.44
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)=N1	REAL250004899485	0	28	-1.0	-54.03	278.33	-6.10	-60.13
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CCC(C)CCC(=O)[N-]S(=O)(=O)CC1=NOC=N1	REAL250004899488	0	34	-1.0	-53.82	296.62	-0.50	-54.32
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CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC1=NOC=N1	REAL250004899491	0	30	-1.0	-56.25	281.76	-2.87	-59.12
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)C1	REAL250004899492	0	32	-1.0	-55.42	279.64	-0.95	-56.37
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CC1=COC(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)=C1C	REAL250004899494	0	29	-1.0	-58.72	277.15	-1.60	-60.32
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CN1N=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)=N1	REAL250004899497	0	25	-1.0	-56.62	254.21	-4.79	-61.41
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CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)OC=C1	REAL250004899499	0	32	-1.0	-59.89	296.68	-0.95	-60.84
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=NOC=N1	REAL250004899500	0	32	-1.0	-52.66	298.04	-0.97	-53.63
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)CC=CCC1	REAL250004899501	0	33	-1.0	-54.90	288.20	-0.42	-55.32
CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=N2)C=CS1	REAL250004899502	0	26	-1.0	-56.86	263.57	-1.24	-58.10
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CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=N1	REAL250004899505	0	29	-1.0	-55.84	271.13	-1.00	-56.84
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CC(C)(C(=O)[N-]S(=O)(=O)CC1=NOC=N1)C1CCC1	REAL250004899507	0	35	-1.0	-56.42	296.94	-0.30	-56.72
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CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=N1	REAL250004899509	0	35	-1.0	-56.01	311.89	0.33	-55.68
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CC(C)CCCC(=O)[N-]S(=O)(=O)CC1=NOC=N1	REAL250004899511	0	34	-1.0	-53.79	299.89	-0.39	-54.18
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COCC1(S(=O)(=O)[N-]C(=O)C2CCC2)CCC1	REAL250004899958	0	35	-1.0	-56.01	289.47	2.22	-53.79
COCC1(S(=O)(=O)[N-]C(=O)C2CCCC2)CCC1	REAL250004899959	0	38	-1.0	-56.10	305.80	2.81	-53.29
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)CCC1	REAL250004899960	0	38	-1.0	-58.49	316.41	3.97	-54.52
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CS2)CCC1	REAL250004899961	0	32	-1.0	-57.96	291.56	2.27	-55.69
COCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C)CCC1	REAL250004899962	0	40	-1.0	-52.45	315.94	2.73	-49.72
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=N2)CCC1	REAL250004899963	0	37	-1.0	-62.75	317.82	2.05	-60.70
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2)CCC1	REAL250004899964	0	38	-1.0	-60.99	321.78	4.00	-56.99
CCOCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004899965	0	35	-1.0	-57.43	297.31	1.16	-56.27
COCC1(S(=O)(=O)[N-]C(=O)C=C(C)C)CCC1	REAL250004899966	0	35	-1.0	-56.59	292.22	2.20	-54.39
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)C)CCC1	REAL250004899967	0	40	-1.0	-54.88	323.31	3.00	-51.88
COCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)CCC1	REAL250004899968	0	35	-1.0	-57.86	304.78	1.03	-56.83
COCC1(S(=O)(=O)[N-]C(=O)C2CC=CCC2)CCC1	REAL250004899969	0	39	-1.0	-55.68	316.23	3.36	-52.32
COCC1(S(=O)(=O)[N-]C(=O)CSCC#N)CCC1	REAL250004899970	0	33	-1.0	-56.92	306.62	2.00	-54.92
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)CCC1	REAL250004899971	0	36	-1.0	-60.34	303.91	2.96	-57.38
COCC1(S(=O)(=O)[N-]C(=O)CNC(=O)OC)CCC1	REAL250004899972	0	36	-1.0	-50.36	312.24	-1.97	-52.33
COCC1(S(=O)(=O)[N-]C(=O)C(C)SC)CCC1	REAL250004899973	0	35	-1.0	-56.67	304.25	1.94	-54.73
CCSCCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004899974	0	38	-1.0	-52.31	328.94	3.06	-49.25
COCC1(S(=O)(=O)[N-]C(=O)C2COCCO2)CCC1	REAL250004899975	0	37	-1.0	-56.43	306.97	0.21	-56.22
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)CCC1	REAL250004899976	0	37	-1.0	-52.54	316.86	2.62	-49.92
COCCCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004899977	0	38	-1.0	-56.17	317.91	0.77	-55.40
CCOC(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004899978	0	38	-1.0	-58.09	317.54	1.86	-56.23
CCOCCCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004899979	0	41	-1.0	-56.02	339.76	1.74	-54.28
COCC1(S(=O)(=O)[N-]C(=O)CCOC(C)C)CCC1	REAL250004899980	0	41	-1.0	-52.96	338.54	1.72	-51.24
COCC1(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)CCC1	REAL250004899981	0	36	-1.0	-64.52	305.73	1.77	-62.75
COCC1(S(=O)(=O)[N-]C(=O)COCC2CC2)CCC1	REAL250004899982	0	39	-1.0	-58.00	328.99	2.74	-55.26
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)CCC1	REAL250004899983	0	38	-1.0	-60.36	321.78	4.02	-56.34
COCC1(S(=O)(=O)[N-]C(=O)CC2CCCC2)CCC1	REAL250004899984	0	41	-1.0	-55.34	326.03	3.55	-51.79
COCC1(S(=O)(=O)[N-]C(=O)C2CC2C)CCC1	REAL250004899985	0	35	-1.0	-56.86	294.64	2.40	-54.46
CCC(CC)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004899986	0	40	-1.0	-46.92	317.00	3.15	-43.77
CCCCCCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004899987	0	43	-1.0	-54.27	348.73	4.05	-50.22
COCC1(S(=O)(=O)[N-]C(=O)CCNC(C)=O)CCC1	REAL250004899988	0	38	-1.0	-61.88	323.53	-0.74	-62.62
COCC1(S(=O)(=O)[N-]C(=O)CC2CCCO2)CCC1	REAL250004899989	0	39	-1.0	-60.63	318.77	1.89	-58.74
CCOC1CC1C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004899990	0	39	-1.0	-54.48	328.82	1.62	-52.86
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)CCC1	REAL250004899991	0	36	-1.0	-50.08	306.77	1.94	-48.14
COCC1(S(=O)(=O)[N-]C(=O)C(C)NC(C)=O)CCC1	REAL250004899992	0	38	-1.0	-52.56	321.13	-0.56	-53.12
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)O2)CCC1	REAL250004899993	0	35	-1.0	-60.03	304.71	2.06	-57.97
C=CCSCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004899994	0	36	-1.0	-55.65	320.08	2.82	-52.83
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)CCC1	REAL250004899995	0	35	-1.0	-59.18	300.67	1.87	-57.31
COCC1(S(=O)(=O)[N-]C(=O)CN(C)C(C)=O)CCC1	REAL250004899996	0	38	-1.0	-63.45	319.77	0.99	-62.46
COCC1(S(=O)(=O)[N-]C(=O)CSC(C)C)CCC1	REAL250004899997	0	38	-1.0	-56.20	325.54	2.89	-53.31
COCC1(S(=O)(=O)[N-]C(=O)CSC)CCC1	REAL250004899998	0	32	-1.0	-55.45	285.80	1.37	-54.08
CCC(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004899999	0	37	-1.0	-55.19	300.58	2.22	-52.97
COCC1(S(=O)(=O)[N-]C(=O)CCSC)CCC1	REAL250004900000	0	35	-1.0	-52.31	307.48	2.18	-50.13
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C)CCC1	REAL250004900001	0	37	-1.0	-55.20	301.69	2.13	-53.07
CCCCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900002	0	37	-1.0	-54.69	305.73	2.48	-52.21
COCC1(S(=O)(=O)[N-]C(=O)CC2CC2)CCC1	REAL250004900003	0	35	-1.0	-55.02	293.68	2.47	-52.55
CCCSCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900004	0	38	-1.0	-55.40	328.76	3.06	-52.34
COCC1(S(=O)(=O)[N-]C(=O)C=C(C)C2CC2)CCC1	REAL250004900005	0	39	-1.0	-56.71	320.34	3.64	-53.07
COCC1(S(=O)(=O)[N-]C(=O)C=C2CCCC2)CCC1	REAL250004900006	0	39	-1.0	-58.70	318.17	3.52	-55.18
COCC1(S(=O)(=O)[N-]C(=O)C(C)OC)CCC1	REAL250004900007	0	35	-1.0	-57.54	294.62	0.92	-56.62
CCOC(CC)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900008	0	41	-1.0	-58.63	334.03	2.51	-56.12
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900009	0	41	-1.0	-56.08	335.40	3.74	-52.34
COCC1(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)CCC1	REAL250004900010	0	34	-1.0	-69.98	304.27	-1.96	-71.94
COCC1(S(=O)(=O)[N-]C(=O)C(C)OC)CCC1	REAL250004900011	0	35	-1.0	-57.54	294.62	0.92	-56.62
COCC1(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)CCC1	REAL250004900012	0	41	-1.0	-54.22	330.81	3.74	-50.48
COCC1(S(=O)(=O)[N-]C(=O)COC(C)C)CCC1	REAL250004900013	0	38	-1.0	-57.85	317.59	1.90	-55.95
C=CCCOCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900014	0	39	-1.0	-57.00	331.62	2.52	-54.48
COCC1(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)CCC1	REAL250004900015	0	36	-1.0	-50.34	303.04	-1.44	-51.78
CCCOCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900016	0	38	-1.0	-57.36	318.81	1.96	-55.40
COCCCCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900017	0	41	-1.0	-53.69	339.41	1.55	-52.14
CCC(OC)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900018	0	38	-1.0	-57.69	316.59	1.74	-55.95
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)CCC1	REAL250004900019	0	35	-1.0	-54.11	299.11	1.29	-52.82
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900020	0	40	-1.0	-56.25	316.58	2.60	-53.65
COCC1(S(=O)(=O)[N-]C(=O)CC(C)OC)CCC1	REAL250004900021	0	38	-1.0	-56.38	315.55	1.48	-54.90
CCCC(C)CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900022	0	43	-1.0	-54.04	340.69	3.69	-50.35
COCC1(S(=O)(=O)[N-]C(=O)C2CCCOC2)CCC1	REAL250004900023	0	39	-1.0	-53.54	315.70	1.13	-52.41
COCC1(S(=O)(=O)[N-]C(=O)C2=CSC=N2)CCC1	REAL250004900024	0	31	-1.0	-61.01	286.08	0.16	-60.85
CCC=C(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900025	0	38	-1.0	-58.16	312.67	3.06	-55.10
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)CCC1	REAL250004900026	0	34	-1.0	-59.13	295.61	-1.45	-60.58
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)CCC1	REAL250004900027	0	41	-1.0	-57.05	323.62	3.31	-53.74
COCC1(S(=O)(=O)[N-]C(=O)C2=COC=N2)CCC1	REAL250004900028	0	31	-1.0	-59.18	277.62	-2.23	-61.41
COCC(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900029	0	38	-1.0	-52.70	316.13	0.69	-52.01
C=CCOCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900030	0	36	-1.0	-57.69	310.22	1.73	-55.96
CCCCOCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900031	0	41	-1.0	-57.10	340.31	2.74	-54.36
COCC1(S(=O)(=O)[N-]C(=O)C(C)CSC)CCC1	REAL250004900032	0	38	-1.0	-52.71	325.90	2.72	-49.99
C=CCCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900033	0	35	-1.0	-54.21	297.05	2.26	-51.95
COCC1(S(=O)(=O)[N-]C(=O)CCC2CC2)CCC1	REAL250004900034	0	38	-1.0	-54.76	315.86	3.27	-51.49
COCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)C)CCC1	REAL250004900035	0	40	-1.0	-54.25	317.33	2.75	-51.50
COCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)CCC1	REAL250004900036	0	43	-1.0	-53.09	329.23	3.07	-50.02
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)OC)CCC1	REAL250004900037	0	38	-1.0	-58.96	308.37	1.32	-57.64
CCCC(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900038	0	40	-1.0	-55.51	322.08	2.97	-52.54
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)CCC1	REAL250004900039	0	43	-1.0	-55.21	339.47	3.39	-51.82
COCC1(S(=O)(=O)[N-]C(=O)C2CC=CC2)CCC1	REAL250004900040	0	36	-1.0	-55.52	298.28	2.71	-52.81
COCC1(S(=O)(=O)[N-]C(=O)CC2CCOC2)CCC1	REAL250004900041	0	39	-1.0	-54.45	316.96	0.97	-53.48
COCC1(S(=O)(=O)[N-]C(=O)CC2CCC2)CCC1	REAL250004900042	0	38	-1.0	-55.36	310.64	3.00	-52.36
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900043	0	43	-1.0	-52.68	330.16	3.22	-49.46
CCC=CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900044	0	35	-1.0	-57.15	297.42	2.30	-54.85
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)CCC1	REAL250004900045	0	37	-1.0	-55.21	311.58	2.17	-53.04
CCC1(C(=O)[N-]S(=O)(=O)C2(COC)CCC2)CC1	REAL250004900046	0	38	-1.0	-57.34	316.95	2.85	-54.49
COCC1(S(=O)(=O)[N-]C(=O)CCC2CCC2)CCC1	REAL250004900047	0	41	-1.0	-55.05	332.47	3.78	-51.27
COCC1(S(=O)(=O)[N-]C(=O)C2=COCC2)CCC1	REAL250004900048	0	34	-1.0	-56.80	290.52	0.82	-55.98
COCC1(S(=O)(=O)[N-]C(=O)C(C)C2CC2)CCC1	REAL250004900049	0	38	-1.0	-54.56	313.22	3.06	-51.50
COCC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)CCC1	REAL250004900050	0	37	-1.0	-60.90	312.23	2.06	-58.84
CCC1(C(=O)[N-]S(=O)(=O)C2(COC)CCC2)CCC1	REAL250004900051	0	41	-1.0	-57.55	327.33	3.12	-54.43
CCOCCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900052	0	38	-1.0	-52.53	318.27	0.98	-51.55
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC2)CCC1	REAL250004900053	0	38	-1.0	-56.85	306.01	2.71	-54.14
C=CCCCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900054	0	38	-1.0	-54.51	318.55	3.05	-51.46
COCC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)CCC1	REAL250004900055	0	35	-1.0	-49.87	302.72	2.39	-47.48
CCCC1(C(=O)[N-]S(=O)(=O)C2(COC)CCC2)CC1	REAL250004900056	0	41	-1.0	-57.85	337.57	3.60	-54.25
COCC1(S(=O)(=O)[N-]C(=O)C2=CCCC2)CCC1	REAL250004900057	0	36	-1.0	-58.88	300.78	2.86	-56.02
COCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)CCC1	REAL250004900058	0	36	-1.0	-64.54	309.54	2.86	-61.68
COCC1(S(=O)(=O)[N-]C(=O)C=C2CCC2)CCC1	REAL250004900059	0	36	-1.0	-58.61	301.92	2.92	-55.69
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)CCC1	REAL250004900060	0	39	-1.0	-57.97	317.38	1.09	-56.88
CCC1(C(=O)[N-]S(=O)(=O)C2(COC)CCC2)COC1	REAL250004900061	0	39	-1.0	-55.05	316.41	0.93	-54.12
COCC(C)CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900062	0	41	-1.0	-55.14	333.91	1.38	-53.76
COCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)CCC1	REAL250004900063	0	37	-1.0	-55.33	317.59	2.14	-53.19
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)CCC1	REAL250004900064	0	37	-1.0	-55.84	311.64	2.14	-53.70
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900065	0	41	-1.0	-56.95	326.93	3.47	-53.48
CC=C(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900066	0	35	-1.0	-58.03	292.66	2.28	-55.75
COCC1(S(=O)(=O)[N-]C(=O)C2CC23CCC3)CCC1	REAL250004900067	0	39	-1.0	-57.02	318.48	3.63	-53.39
CCC(CC)CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900068	0	43	-1.0	-54.99	333.33	3.44	-51.55
CCC(=CC(=O)[N-]S(=O)(=O)C1(COC)CCC1)CC	REAL250004900069	0	41	-1.0	-55.76	332.51	3.66	-52.10
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C)=C2)CCC1	REAL250004900070	0	37	-1.0	-56.90	316.80	2.19	-54.71
COCC1(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)CCC1	REAL250004900071	0	41	-1.0	-56.85	334.76	3.55	-53.30
COCC1(S(=O)(=O)[N-]C(=O)C2CCSC2)CCC1	REAL250004900072	0	36	-1.0	-50.46	305.35	2.56	-47.90
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C)C2)CCC1	REAL250004900073	0	38	-1.0	-56.93	309.88	2.85	-54.08
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC2)CCC1	REAL250004900074	0	35	-1.0	-56.47	289.89	2.42	-54.05
COCC1(S(=O)(=O)[N-]C(=O)C=CSC)CCC1	REAL250004900075	0	33	-1.0	-55.95	298.39	1.85	-54.10
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)CCC1	REAL250004900076	0	38	-1.0	-55.86	309.86	2.88	-52.98
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)CCC1	REAL250004900077	0	37	-1.0	-62.08	317.66	2.08	-60.00
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900078	0	41	-1.0	-53.22	333.95	1.31	-51.91
COCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)CCC1	REAL250004900079	0	35	-1.0	-56.63	303.51	2.06	-54.57
COCC1(S(=O)(=O)[N-]C(=O)CC(C)SC)CCC1	REAL250004900080	0	38	-1.0	-56.39	323.30	2.71	-53.68
CCC(SC)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900081	0	38	-1.0	-56.91	321.57	2.51	-54.40
COCC1(S(=O)(=O)[N-]C(=O)C2CCCCO2)CCC1	REAL250004900082	0	39	-1.0	-59.55	316.76	2.20	-57.35
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)CCC1	REAL250004900083	0	39	-1.0	-58.71	317.98	3.54	-55.17
CCC(C)OCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900084	0	41	-1.0	-58.23	338.35	2.70	-55.53
COCC1(S(=O)(=O)[N-]C(=O)C2CC2(C)C)CCC1	REAL250004900085	0	38	-1.0	-55.87	309.85	2.88	-52.99
COCC1(S(=O)(=O)[N-]C(=O)C2(C)COC2)CCC1	REAL250004900086	0	36	-1.0	-51.99	299.75	0.09	-51.90
COCC1(S(=O)(=O)[N-]C(=O)C2CCCC2C)CCC1	REAL250004900087	0	41	-1.0	-56.71	327.70	3.41	-53.30
COCC1(S(=O)(=O)[N-]C(=O)COC(C)(C)C)CCC1	REAL250004900088	0	41	-1.0	-58.61	331.62	2.29	-56.32
C#CCCCCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900089	0	39	-1.0	-54.27	333.01	3.78	-50.49
COCC1(C(=O)[N-]S(=O)(=O)C2(COC)CCC2)CC1	REAL250004900090	0	39	-1.0	-58.65	324.72	1.86	-56.79
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)CCC1	REAL250004900091	0	34	-1.0	-55.83	295.48	-1.48	-57.31
C#CCOCCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900092	0	37	-1.0	-53.07	324.05	1.52	-51.55
COCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)CCC1	REAL250004900093	0	41	-1.0	-56.55	326.41	3.43	-53.12
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)CCC1	REAL250004900094	0	33	-1.0	-51.06	290.29	1.36	-49.70
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900095	0	43	-1.0	-56.96	332.51	3.07	-53.89
COCC1(S(=O)(=O)[N-]C(=O)C2=CCOCC2)CCC1	REAL250004900096	0	37	-1.0	-57.48	307.45	1.13	-56.35
CC#CCCCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900097	0	39	-1.0	-56.81	333.34	3.96	-52.85
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)CCC1	REAL250004900098	0	39	-1.0	-52.73	316.03	0.74	-51.99
COCC1(S(=O)(=O)[N-]C(=O)C2C=CCCC2)CCC1	REAL250004900099	0	39	-1.0	-55.94	315.21	3.37	-52.57
COCC1(S(=O)(=O)[N-]C(=O)C2(OC)CCC2)CCC1	REAL250004900100	0	39	-1.0	-55.97	319.96	0.71	-55.26
COCC1(S(=O)(=O)[N-]C(=O)CNC(C)=O)CCC1	REAL250004900101	0	35	-1.0	-51.97	301.40	-1.37	-53.34
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)OC)CCC1	REAL250004900102	0	41	-1.0	-56.05	337.46	1.55	-54.50
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900103	0	43	-1.0	-54.84	334.66	3.37	-51.47
C#CCCCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900104	0	36	-1.0	-56.06	311.52	3.00	-53.06
COCC1(S(=O)(=O)[N-]C(=O)CC2(C)CC2)CCC1	REAL250004900105	0	38	-1.0	-54.44	313.67	2.94	-51.50
CCC(C)CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900106	0	40	-1.0	-54.28	319.19	2.93	-51.35
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)CCC1	REAL250004900107	0	35	-1.0	-56.82	294.45	2.40	-54.42
COCC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)CCC1	REAL250004900108	0	37	-1.0	-59.62	317.80	2.33	-57.29
COCC1(S(=O)(=O)[N-]C(=O)C2=COC(C)=C2)CCC1	REAL250004900109	0	35	-1.0	-60.16	305.02	2.07	-58.09
COCC1(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)CCC1	REAL250004900110	0	35	-1.0	-62.45	301.84	0.37	-62.08
COCC1(S(=O)(=O)[N-]C(=O)C2COC(C)C2)CCC1	REAL250004900111	0	39	-1.0	-55.40	317.91	1.05	-54.35
COCC1(S(=O)(=O)[N-]C(=O)C(F)C(C)C)CCC1	REAL250004900112	0	37	-1.0	-52.54	305.22	2.30	-50.24
COCC1(S(=O)(=O)[N-]C(=O)CC2=COC=C2)CCC1	REAL250004900113	0	35	-1.0	-55.77	303.49	1.88	-53.89
COCC1(S(=O)(=O)[N-]C(=O)C(OC)C(C)C)CCC1	REAL250004900114	0	41	-1.0	-55.57	333.50	2.68	-52.89
COCC1(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)CCC1	REAL250004900115	0	38	-1.0	-55.00	311.71	2.87	-52.13
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)CCC1	REAL250004900116	0	35	-1.0	-56.83	294.41	2.44	-54.39
COCC1(S(=O)(=O)[N-]C(=O)CCCC(C)=O)CCC1	REAL250004900117	0	39	-1.0	-64.03	328.94	2.40	-61.63
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)CCC1	REAL250004900118	0	33	-1.0	-55.61	291.21	1.25	-54.36
COCC1(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)CCC1	REAL250004900119	0	38	-1.0	-53.01	312.22	2.87	-50.14
COCC1(S(=O)(=O)[N-]C(=O)C2(F)CCC2)CCC1	REAL250004900120	0	35	-1.0	-54.15	295.94	2.26	-51.89
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)CCC1	REAL250004900121	0	35	-1.0	-58.01	307.56	2.67	-55.34
CCCCC(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900122	0	43	-1.0	-55.30	343.58	3.75	-51.55
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)CCC1	REAL250004900123	0	34	-1.0	-49.83	294.91	-0.25	-50.08
COCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)OC)CCC1	REAL250004900124	0	41	-1.0	-57.43	325.29	2.04	-55.39
COCC1(S(=O)(=O)[N-]C(=O)C2=NC=CS2)CCC1	REAL250004900125	0	31	-1.0	-56.86	286.58	0.31	-56.55
COCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)CCC1	REAL250004900126	0	38	-1.0	-45.26	315.22	2.35	-42.91
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900127	0	41	-1.0	-54.34	326.22	1.22	-53.12
COCC1(S(=O)(=O)[N-]C(=O)CCC(F)F)CCC1	REAL250004900128	0	34	-1.0	-53.20	296.90	1.97	-51.23
CC=C(CC)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900129	0	38	-1.0	-55.09	305.94	2.94	-52.15
COCC1(S(=O)(=O)[N-]C(=O)CC2OCCO2)CCC1	REAL250004900130	0	37	-1.0	-57.56	309.87	0.37	-57.19
COCC1(S(=O)(=O)[N-]C(=O)C(OC)C2CC2)CCC1	REAL250004900131	0	39	-1.0	-57.80	327.94	2.46	-55.34
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)CCC1	REAL250004900132	0	37	-1.0	-55.98	317.14	2.17	-53.81
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)CCC1	REAL250004900133	0	37	-1.0	-51.11	311.98	2.29	-48.82
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)CCC1	REAL250004900134	0	39	-1.0	-54.51	316.99	0.97	-53.54
COCC1(S(=O)(=O)[N-]C(=O)C2(SC)CC2)CCC1	REAL250004900135	0	36	-1.0	-54.79	320.30	2.35	-52.44
CCC(C)CCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900136	0	43	-1.0	-54.81	341.53	3.65	-51.16
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)CCC1	REAL250004900137	0	41	-1.0	-56.58	329.76	3.33	-53.25
COCC1(S(=O)(=O)[N-]C(=O)COC(F)F)CCC1	REAL250004900138	0	32	-1.0	-55.02	287.06	0.55	-54.47
COCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)CCC1	REAL250004900139	0	34	-1.0	-57.46	299.12	-0.62	-58.08
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900140	0	38	-1.0	-57.03	315.86	3.17	-53.86
COCC1(S(=O)(=O)[N-]C(=O)C2CC2(F)F)CCC1	REAL250004900141	0	32	-1.0	-54.45	284.75	1.91	-52.54
COCC1(S(=O)(=O)[N-]C(=O)CCCC(C)C)CCC1	REAL250004900142	0	43	-1.0	-54.71	344.80	3.77	-50.94
COCC1(S(=O)(=O)[N-]C(=O)C2=NSC=C2)CCC1	REAL250004900143	0	31	-1.0	-59.27	285.36	0.69	-58.58
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900144	0	37	-1.0	-60.02	323.32	2.40	-57.62
CCC(C)=CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900145	0	38	-1.0	-56.23	313.90	2.96	-53.27
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900146	0	38	-1.0	-54.89	311.11	2.51	-52.38
COCC1(S(=O)(=O)[N-]C(=O)CSC2CC2)CCC1	REAL250004900147	0	36	-1.0	-56.03	317.85	3.09	-52.94
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)CCC1	REAL250004900148	0	39	-1.0	-57.45	326.94	3.97	-53.48
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900149	0	41	-1.0	-55.91	331.51	3.21	-52.70
CCC1CC1C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900150	0	38	-1.0	-57.15	316.04	3.16	-53.99
COCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)CCC1	REAL250004900151	0	37	-1.0	-60.40	310.86	2.35	-58.05
COCC1(S(=O)(=O)[N-]C(=O)CCCC#N)CCC1	REAL250004900152	0	35	-1.0	-57.55	305.09	2.22	-55.33
COCC1(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)CCC1	REAL250004900153	0	36	-1.0	-62.34	310.73	2.52	-59.82
CCCC(OC)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900154	0	41	-1.0	-56.74	338.13	2.52	-54.22
COCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)CCC1	REAL250004900155	0	35	-1.0	-66.04	304.23	1.01	-65.03
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900156	0	41	-1.0	-56.98	337.45	3.94	-53.04
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=CS2)CCC1	REAL250004900157	0	31	-1.0	-56.19	286.52	0.40	-55.79
COCC1(S(=O)(=O)[N-]C(=O)CCCC2CC2)CCC1	REAL250004900158	0	41	-1.0	-54.70	337.35	4.05	-50.65
COCC1(S(=O)(=O)[N-]C(=O)CC2CC2C)CCC1	REAL250004900159	0	38	-1.0	-55.38	315.05	3.15	-52.23
COCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)CCC1	REAL250004900160	0	34	-1.0	-59.20	299.73	-0.47	-59.67
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)CCC1	REAL250004900161	0	35	-1.0	-55.75	298.10	3.43	-52.32
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900162	0	39	-1.0	-54.44	325.81	3.20	-51.24
COCC1(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)CCC1	REAL250004900163	0	36	-1.0	-53.03	302.70	0.28	-52.75
COCC1(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)CCC1	REAL250004900164	0	38	-1.0	-54.39	322.64	2.95	-51.44
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)CCC1	REAL250004900165	0	41	-1.0	-56.75	325.55	3.35	-53.40
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)CCC1	REAL250004900166	0	36	-1.0	-59.89	312.89	0.95	-58.94
COCC1(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)CCC1	REAL250004900167	0	41	-1.0	-56.14	329.16	3.52	-52.62
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCC1	REAL250004900168	0	34	-1.0	-49.92	302.22	2.08	-47.84
COCC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)CCC1	REAL250004900169	0	40	-1.0	-56.98	321.19	3.68	-53.30
COCC1(S(=O)(=O)[N-]C(=O)C2CC23CC3)CCC1	REAL250004900170	0	36	-1.0	-57.13	305.71	3.19	-53.94
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)CCC1	REAL250004900171	0	35	-1.0	-55.11	303.85	2.58	-52.53
COCC1(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)CCC1	REAL250004900172	0	36	-1.0	-56.28	308.23	3.00	-53.28
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC2F)CCC1	REAL250004900173	0	35	-1.0	-51.63	297.29	2.45	-49.18
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900174	0	41	-1.0	-54.22	329.49	3.05	-51.17
COCC1(S(=O)(=O)[N-]C(=O)C2(F)CC2)CCC1	REAL250004900175	0	32	-1.0	-53.74	279.72	1.81	-51.93
COCC1(S(=O)(=O)[N-]C(=O)C2(OC)CC2)CCC1	REAL250004900176	0	36	-1.0	-54.62	304.32	0.89	-53.73
COCC1(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)CCC1	REAL250004900177	0	37	-1.0	-51.84	309.41	1.95	-49.89
COCC1(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)CCC1	REAL250004900178	0	38	-1.0	-57.23	302.67	3.09	-54.14
COCC1(S(=O)(=O)[N-]C(=O)CCCCC#N)CCC1	REAL250004900179	0	38	-1.0	-54.32	326.59	3.00	-51.32
COCC1(S(=O)(=O)[N-]C(=O)C2(CF)CC2)CCC1	REAL250004900180	0	35	-1.0	-58.31	296.23	2.84	-55.47
COCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)CCC1	REAL250004900181	0	37	-1.0	-58.02	309.37	0.96	-57.06
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900182	0	43	-1.0	-56.56	338.08	3.37	-53.19
COCC1(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)CCC1	REAL250004900183	0	39	-1.0	-56.38	316.19	3.53	-52.85
COCC1(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)CCC1	REAL250004900184	0	41	-1.0	-55.56	324.98	3.27	-52.29
CCCC=CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900185	0	38	-1.0	-56.98	318.91	3.08	-53.90
COCC1(S(=O)(=O)[N-]C(=O)C2=COC=C2C)CCC1	REAL250004900186	0	35	-1.0	-59.36	301.98	1.88	-57.48
COCC(OC)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900187	0	39	-1.0	-55.90	326.20	0.35	-55.55
COCC1(S(=O)(=O)[N-]C(=O)C2CC(OC)C2)CCC1	REAL250004900188	0	39	-1.0	-58.78	322.67	1.23	-57.55
COCC1(S(=O)(=O)[N-]C(=O)C(C)CF)CCC1	REAL250004900189	0	34	-1.0	-49.39	289.10	1.70	-47.69
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)CCC1	REAL250004900190	0	34	-1.0	-53.05	295.17	-2.46	-55.51
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)CCC1	REAL250004900191	0	37	-1.0	-56.01	308.63	1.08	-54.93
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)CCC1	REAL250004900192	0	39	-1.0	-56.27	316.94	3.60	-52.67
COCC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)CCC1	REAL250004900193	0	39	-1.0	-56.09	321.83	3.61	-52.48
COCC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C)CCC1	REAL250004900194	0	34	-1.0	-52.61	296.86	1.27	-51.34
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)CCC1	REAL250004900195	0	35	-1.0	-59.58	301.06	2.18	-57.40
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900196	0	41	-1.0	-59.48	330.22	2.25	-57.23
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)CCC1	REAL250004900197	0	33	-1.0	-59.42	291.25	0.34	-59.08
COCC=CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900198	0	36	-1.0	-58.16	309.68	0.58	-57.58
COCC1(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)CCC1	REAL250004900199	0	33	-1.0	-51.43	303.92	1.77	-49.66
COCC1(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)CCC1	REAL250004900200	0	34	-1.0	-60.76	296.09	1.13	-59.63
COCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)CCC1	REAL250004900201	0	33	-1.0	-58.97	294.05	-1.07	-60.04
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CO2)CCC1	REAL250004900202	0	35	-1.0	-59.58	304.69	1.93	-57.65
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)CCC1	REAL250004900203	0	35	-1.0	-56.41	299.49	1.25	-55.16
CCCC(CC)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900204	0	43	-1.0	-47.24	339.19	3.90	-43.34
COCC1(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)CCC1	REAL250004900205	0	40	-1.0	-58.87	337.96	4.72	-54.15
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900206	0	41	-1.0	-52.01	324.59	3.13	-48.88
COCC1(S(=O)(=O)[N-]C(=O)COC2CC2)CCC1	REAL250004900207	0	36	-1.0	-58.55	307.68	1.94	-56.61
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)CCC1	REAL250004900208	0	39	-1.0	-59.82	319.12	2.07	-57.75
COCC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)CCC1	REAL250004900209	0	39	-1.0	-56.00	315.50	3.80	-52.20
C#CCSCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900210	0	34	-1.0	-56.74	313.04	2.78	-53.96
COCC1(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)CCC1	REAL250004900211	0	33	-1.0	-65.57	291.61	0.67	-64.90
COCC1(S(=O)(=O)[N-]C(=O)CC2=CON=C2)CCC1	REAL250004900212	0	34	-1.0	-53.20	297.73	1.33	-51.87
COCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)CCC1	REAL250004900213	0	39	-1.0	-59.00	318.56	3.52	-55.48
COCC1(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)CCC1	REAL250004900214	0	39	-1.0	-55.50	318.16	3.24	-52.26
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900215	0	41	-1.0	-54.26	333.62	3.50	-50.76
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)CCC1	REAL250004900216	0	32	-1.0	-52.43	289.22	1.36	-51.07
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)CCC1	REAL250004900217	0	39	-1.0	-55.47	316.20	3.20	-52.27
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900218	0	38	-1.0	-55.32	322.35	-0.75	-56.07
COCC1(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)CCC1	REAL250004900219	0	41	-1.0	-55.12	332.20	3.63	-51.49
COCC1(S(=O)(=O)[N-]C(=O)C2CCC2F)CCC1	REAL250004900220	0	35	-1.0	-59.70	293.71	2.35	-57.35
COCC1(S(=O)(=O)[N-]C(=O)CC2(OC)CC2)CCC1	REAL250004900221	0	39	-1.0	-57.39	324.24	1.23	-56.16
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)CCC1	REAL250004900222	0	35	-1.0	-56.89	301.04	2.53	-54.36
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CF)CCC1	REAL250004900223	0	37	-1.0	-49.72	307.35	2.20	-47.52
COCC1(S(=O)(=O)[N-]C(=O)C2CC=CCO2)CCC1	REAL250004900224	0	37	-1.0	-58.88	308.60	2.10	-56.78
COCC1(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)CCC1	REAL250004900225	0	38	-1.0	-53.26	317.29	3.09	-50.17
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900226	0	41	-1.0	-54.68	340.16	3.71	-50.97
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)CCC1	REAL250004900227	0	33	-1.0	-50.04	294.07	2.15	-47.89
COCC1(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])CCC1	REAL250004900228	0	36	-1.0	-56.14	313.34	2.11	-54.03
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)CCC1	REAL250004900229	0	33	-1.0	-62.94	290.13	1.98	-60.96
C=C(C)CCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900230	0	38	-1.0	-54.36	318.40	2.92	-51.44
CCC(C(=O)[N-]S(=O)(=O)C1(COC)CCC1)C(C)C	REAL250004900231	0	43	-1.0	-46.72	334.81	3.54	-43.18
COCC1(S(=O)(=O)[N-]C(=O)C=C(C)C(C)C)CCC1	REAL250004900232	0	41	-1.0	-56.54	330.72	3.45	-53.09
COCC1(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)CCC1	REAL250004900233	0	36	-1.0	-58.45	307.63	3.27	-55.18
COCC1(S(=O)(=O)[N-]C(=O)C2CC(F)C2)CCC1	REAL250004900234	0	35	-1.0	-52.58	296.05	2.31	-50.27
CCC(F)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900235	0	34	-1.0	-53.63	290.71	1.75	-51.88
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)CCC1	REAL250004900236	0	41	-1.0	-57.57	323.48	3.20	-54.37
C#CC1(C(=O)[N-]S(=O)(=O)C2(COC)CCC2)CCCC1	REAL250004900237	0	40	-1.0	-57.46	330.93	3.74	-53.72
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)CCC1	REAL250004900238	0	37	-1.0	-56.09	307.40	1.59	-54.50
COCC1(S(=O)(=O)[N-]C(=O)CCC(N)=O)CCC1	REAL250004900239	0	35	-1.0	-54.90	300.42	-2.23	-57.13
COCC1(S(=O)(=O)[N-]C(=O)C2CC2F)CCC1	REAL250004900240	0	32	-1.0	-51.41	280.06	1.82	-49.59
COCC1(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)CCC1	REAL250004900241	0	33	-1.0	-55.40	293.07	0.10	-55.30
COCC1(S(=O)(=O)[N-]C(=O)CCC=C(C)C)CCC1	REAL250004900242	0	41	-1.0	-54.82	336.45	3.71	-51.11
COCC1(S(=O)(=O)[N-]C(=O)C=CC2CC2)CCC1	REAL250004900243	0	36	-1.0	-57.62	308.30	3.13	-54.49
COCC1(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)CCC1	REAL250004900244	0	38	-1.0	-54.05	322.29	3.30	-50.75
COCC1(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)CCC1	REAL250004900245	0	34	-1.0	-52.97	295.18	-2.46	-55.43
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)CCC1	REAL250004900246	0	34	-1.0	-52.94	294.92	-2.43	-55.37
COCC1(S(=O)(=O)[N-]C(=O)C(C)=CC2CC2)CCC1	REAL250004900247	0	39	-1.0	-58.63	323.61	3.82	-54.81
COCC1(S(=O)(=O)[N-]C(=O)CCOC2CC2)CCC1	REAL250004900248	0	39	-1.0	-52.63	328.63	1.75	-50.88
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)CCC1	REAL250004900249	0	38	-1.0	-57.18	314.65	2.85	-54.33
CCSC(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900250	0	38	-1.0	-57.19	325.82	2.83	-54.36
COCC1(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)CCC1	REAL250004900251	0	37	-1.0	-51.83	312.22	2.50	-49.33
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)CCC1	REAL250004900252	0	35	-1.0	-56.82	294.45	2.40	-54.42
COCC1(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)CCC1	REAL250004900253	0	40	-1.0	-54.15	329.41	3.03	-51.12
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900254	0	35	-1.0	-52.48	314.07	2.79	-49.69
CCC(CC(=O)[N-]S(=O)(=O)C1(COC)CCC1)OC	REAL250004900255	0	41	-1.0	-56.67	330.91	2.35	-54.32
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)CCC1	REAL250004900256	0	41	-1.0	-57.37	335.12	3.71	-53.66
COCC1(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)CCC1	REAL250004900257	0	37	-1.0	-58.23	306.67	0.93	-57.30
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)CCC1	REAL250004900258	0	39	-1.0	-55.61	316.76	3.37	-52.24
COCC1(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)CCC1	REAL250004900259	0	37	-1.0	-54.71	313.15	2.13	-52.58
COCC1(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)CCC1	REAL250004900260	0	36	-1.0	-53.02	312.38	1.93	-51.09
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)CCC1	REAL250004900261	0	38	-1.0	-46.97	319.39	2.31	-44.66
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)CCC1	REAL250004900262	0	38	-1.0	-52.47	316.91	2.91	-49.56
CCSCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900263	0	35	-1.0	-55.93	307.27	2.26	-53.67
COCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)CCC1	REAL250004900264	0	39	-1.0	-60.35	320.09	2.21	-58.14
COCC1(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)CCC1	REAL250004900265	0	39	-1.0	-56.21	316.28	3.63	-52.58
CCC=CC=CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900266	0	39	-1.0	-57.37	332.59	3.76	-53.61
COCC1(S(=O)(=O)[N-]C(=O)CC2CC=CC2)CCC1	REAL250004900267	0	39	-1.0	-55.58	318.78	3.45	-52.13
COCC1(S(=O)(=O)[N-]C(=O)CCCCCF)CCC1	REAL250004900268	0	40	-1.0	-55.32	333.83	3.40	-51.92
COCC1(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)CCC1	REAL250004900269	0	35	-1.0	-54.19	301.85	0.46	-53.73
COCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)CCC1	REAL250004900270	0	36	-1.0	-59.68	308.12	3.02	-56.66
COCC1(S(=O)(=O)[N-]C(=O)C2=CCCOC2)CCC1	REAL250004900271	0	37	-1.0	-56.94	307.46	1.14	-55.80
C=CC1(C(=O)[N-]S(=O)(=O)C2(COC)CCC2)CCC1	REAL250004900272	0	39	-1.0	-57.00	309.68	3.49	-53.51
COCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)CCC1	REAL250004900273	0	39	-1.0	-58.45	321.28	3.55	-54.90
COCC1(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)CCC1	REAL250004900274	0	33	-1.0	-54.76	291.34	1.27	-53.49
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)CCC1	REAL250004900275	0	35	-1.0	-57.57	295.68	0.90	-56.67
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)CCC1	REAL250004900276	0	39	-1.0	-57.04	311.80	3.36	-53.68
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)CCC1	REAL250004900277	0	37	-1.0	-62.60	317.71	2.11	-60.49
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)CCC1	REAL250004900278	0	32	-1.0	-54.38	284.56	1.91	-52.47
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)CCC1	REAL250004900279	0	32	-1.0	-54.32	284.75	1.91	-52.41
COCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)CCC1	REAL250004900280	0	39	-1.0	-58.92	322.71	3.58	-55.34
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)CCC1	REAL250004900281	0	35	-1.0	-59.80	301.06	2.18	-57.62
COCC1(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)CCC1	REAL250004900282	0	38	-1.0	-54.05	313.57	2.99	-51.06
COCC1(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)CCC1	REAL250004900283	0	37	-1.0	-53.87	306.77	0.73	-53.14
COCC1(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)CCC1	REAL250004900284	0	38	-1.0	-54.57	302.66	2.89	-51.68
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)CCC1	REAL250004900285	0	39	-1.0	-57.46	314.87	0.89	-56.57
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)CCC1	REAL250004900286	0	35	-1.0	-53.58	300.17	2.65	-50.93
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)CCC1	REAL250004900287	0	40	-1.0	-54.41	328.28	3.03	-51.38
COCC1(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)CCC1	REAL250004900288	0	34	-1.0	-59.39	297.71	2.80	-56.59
C#CCOCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900289	0	34	-1.0	-59.42	303.10	1.69	-57.73
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250004900290	0	34	-1.0	-57.42	295.94	2.85	-54.57
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)CCC1	REAL250004900291	0	33	-1.0	-53.03	287.59	-2.35	-55.38
COCC1(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)CCC1	REAL250004900292	0	40	-1.0	-58.45	321.56	3.95	-54.50
COCC1(S(=O)(=O)[N-]C(=O)C=CC2CCC2)CCC1	REAL250004900293	0	39	-1.0	-57.61	324.73	3.65	-53.96
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)CCC1	REAL250004900294	0	34	-1.0	-56.74	299.50	-1.31	-58.05
O=C(C1=CC=C(Cl)O1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900295	0	30	0.0	-15.16	253.20	4.72	-10.44
CN1C=C(C=CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900296	0	37	0.0	-22.29	291.73	5.07	-17.22
O=C(CCC1=CSC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900297	0	36	0.0	-10.43	288.68	5.62	-4.81
O=C(C1CCOCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900298	0	37	0.0	-20.95	271.25	3.75	-17.20
CC1=C(C)SC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900299	0	36	0.0	-19.27	284.41	6.07	-13.20
CC1=CC=C(C=CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900300	0	37	0.0	-18.61	292.58	6.22	-12.39
N#CC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900301	0	34	0.0	-12.17	275.77	5.36	-6.81
O=C(CC1=CC=CC(F)=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900302	0	36	0.0	-12.57	283.67	5.97	-6.60
O=C(CC1CCCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900303	0	42	0.0	-9.35	297.05	6.17	-3.18
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C(C)S1	REAL250004900304	0	36	0.0	-19.00	285.50	6.20	-12.80
CC1=CC=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1	REAL250004900305	0	39	0.0	-11.80	298.65	6.58	-5.22
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1F	REAL250004900306	0	36	0.0	-11.14	281.59	5.64	-5.50
COC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900307	0	36	0.0	-11.64	281.95	1.69	-9.95
O=C(C1CC2CCC1C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900308	0	40	0.0	-9.35	275.06	5.71	-3.64
O=C(C1=CC=CC=C1Cl)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900309	0	33	0.0	-22.98	268.94	6.16	-16.82
O=C(C1=CC=C(F)C=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900310	0	33	0.0	-19.22	260.15	5.71	-13.51
O=C(C1=CC=C(Cl)C=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900311	0	33	0.0	-18.94	270.48	6.16	-12.78
O=C(C1=CC=CN=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900312	0	32	0.0	-18.85	248.19	3.83	-15.02
O=C(CC1=CC=CS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900313	0	33	0.0	-11.67	267.69	5.01	-6.66
O=C(C1=CC=CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900314	0	30	0.0	-18.85	235.68	4.06	-14.79
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)SC=C1	REAL250004900315	0	33	0.0	-19.47	263.43	5.30	-14.17
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)S1	REAL250004900316	0	33	0.0	-19.18	266.14	5.50	-13.68
O=C(C1=CC=CC(Cl)=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900317	0	33	0.0	-17.94	267.91	6.10	-11.84
O=C(C=CC1=CC=CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900318	0	34	0.0	-19.47	270.95	5.38	-14.09
COC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1	REAL250004900319	0	37	0.0	-20.03	283.18	4.95	-15.08
O=C(C1=CC=CC=C1F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900320	0	33	0.0	-25.38	260.24	5.76	-19.62
O=C(C1=CC=CC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900321	0	33	0.0	-21.41	251.03	5.58	-15.83
O=C(CCC1=CC=CC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900322	0	39	0.0	-11.01	298.63	6.71	-4.30
O=C(C1CCCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900323	0	39	0.0	-18.86	280.45	6.16	-12.70
CCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900324	0	38	0.0	-9.76	281.70	5.24	-4.52
O=C(C1=CSC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900325	0	30	0.0	-20.27	243.44	4.70	-15.57
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=CO1	REAL250004900326	0	33	0.0	-19.67	255.55	4.58	-15.09
O=C(CC1C=CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900327	0	37	0.0	-10.26	273.27	5.44	-4.82
O=C(C1=COC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900328	0	30	0.0	-12.39	236.70	3.02	-9.37
COC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900329	0	37	0.0	-14.21	284.44	4.26	-9.95
N#CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1	REAL250004900330	0	34	0.0	-21.64	274.58	6.03	-15.61
O=C(C1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900331	0	36	0.0	-19.33	261.90	5.53	-13.80
CC1=CC=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900332	0	36	0.0	-12.26	273.56	5.56	-6.70
CC1=CC(C)=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900333	0	39	0.0	-21.15	293.99	6.90	-14.25
O=C(CCC1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900334	0	42	0.0	-9.63	302.95	6.31	-3.32
O=C(C1=CC=CC(F)=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900335	0	33	0.0	-18.01	257.59	5.66	-12.35
O=C(CC1=CC=C(F)C=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900336	0	36	0.0	-11.48	283.69	5.97	-5.51
O=C(C1=CC=CS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900337	0	30	0.0	-19.19	244.44	4.70	-14.49
CC(C)(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900338	0	38	0.0	-8.90	270.45	4.81	-4.09
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=NN1C	REAL250004900339	0	36	0.0	-20.06	275.83	3.95	-16.11
CCCC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NN1	REAL250004900340	0	39	0.0	-19.08	299.43	4.85	-14.23
CCCC1=NNC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900340	1	39	0.0	-18.73	297.46	4.65	-14.08
CC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900341	0	35	0.0	-18.75	270.46	5.32	-13.43
CCC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1	REAL250004900342	0	39	0.0	-19.85	296.64	7.08	-12.77
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C(C)=C1	REAL250004900343	0	39	0.0	-12.33	294.98	6.24	-6.09
O=C(CC1=CC=CC=C1F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900344	0	36	0.0	-14.46	282.76	5.92	-8.54
CC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900345	0	36	0.0	-11.93	276.34	5.63	-6.30
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1C	REAL250004900346	0	39	0.0	-12.37	294.19	6.21	-6.16
O=C(CCC1CCCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900347	0	45	0.0	-9.51	319.41	6.87	-2.64
CC(C)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900348	0	38	0.0	-9.71	277.81	4.97	-4.74
CN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900349	0	33	0.0	-21.02	255.54	3.38	-17.64
O=C(C1CC=CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900350	0	37	0.0	-18.14	272.42	6.07	-12.07
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C(C)O1	REAL250004900351	0	36	0.0	-13.13	280.63	4.67	-8.46
CC1=CC=CC=C1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900352	0	39	0.0	-12.08	293.99	6.38	-5.70
O=C(CN1C=CC=CC1=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900353	0	36	0.0	-23.91	281.70	4.43	-19.48
N#CCSCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900354	0	31	0.0	-15.74	261.19	4.03	-11.71
CN1C=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900355	0	34	0.0	-13.34	254.84	4.50	-8.84
COC(=O)NCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900356	0	34	0.0	-13.69	266.70	-0.07	-13.76
CSC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900357	0	33	0.0	-22.19	258.70	4.65	-17.54
CCSCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900358	0	36	0.0	-10.44	283.46	5.04	-5.40
CCC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900359	0	36	0.0	-17.99	279.63	5.70	-12.29
CN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=CC1=O	REAL250004900360	0	36	0.0	-15.58	281.70	3.75	-11.83
CCC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NN1	REAL250004900361	0	36	0.0	-19.45	277.93	4.07	-15.38
CCC1=NNC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900361	1	36	0.0	-18.64	276.21	3.90	-14.74
O=C(CCC1CCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900362	0	40	0.0	-12.11	295.44	4.01	-8.10
O=C(C1COCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900363	0	35	0.0	-13.15	256.31	2.28	-10.87
CC(F)(F)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900364	0	35	0.0	-11.50	271.33	4.59	-6.91
COCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900365	0	36	0.0	-11.40	272.39	2.76	-8.64
CCOCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900366	0	39	0.0	-11.32	294.23	3.71	-7.61
CC(C)OCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900367	0	39	0.0	-10.77	293.09	3.68	-7.09
COC(=O)N(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900368	0	37	0.0	-14.89	287.94	2.78	-12.11
CC1=CNC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900369	0	34	0.0	-24.97	260.54	4.26	-20.71
O=C(C1=CC=C([N+](=O)[O-])N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900370	0	33	0.0	-17.28	268.63	5.68	-11.60
CN1N=CC=C1C=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900371	0	37	0.0	-21.82	290.67	4.84	-16.98
O=C(COCC1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900372	0	37	0.0	-12.71	283.69	4.83	-7.88
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1	REAL250004900373	0	36	0.0	-20.27	275.32	6.31	-13.96
O=C(CC1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900374	0	39	0.0	-9.54	280.47	5.54	-4.00
O=C(CC1=CSC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900375	0	33	0.0	-11.29	267.76	4.79	-6.50
CCC(CC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900376	0	38	0.0	-9.65	266.78	4.70	-4.95
CCCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900377	0	41	0.0	-9.63	303.20	6.02	-3.61
CC(=O)NCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900378	0	36	0.0	-16.82	277.80	1.22	-15.60
O=C(CC1CCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900379	0	37	0.0	-12.14	273.32	3.92	-8.22
COCCSCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900380	0	37	0.0	-11.62	295.52	3.36	-8.26
CCOC1CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900381	0	37	0.0	-12.23	281.18	4.82	-7.41
CC1=NC=NC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900382	0	34	0.0	-12.81	263.62	3.48	-9.33
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900383	0	33	0.0	-18.14	257.53	4.88	-13.26
C=CCSCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900384	0	34	0.0	-11.68	274.65	4.85	-6.83
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)OC=C1	REAL250004900385	0	33	0.0	-18.44	253.41	4.64	-13.80
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N1C	REAL250004900386	0	37	0.0	-13.50	273.99	4.97	-8.53
COCC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900387	0	37	0.0	-18.49	291.16	3.94	-14.55
O=C(C1=NNC(C2CC2)=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900388	0	37	0.0	-18.41	288.14	4.93	-13.48
O=C(C1=CC(C2CC2)=NN1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900388	1	37	0.0	-12.48	283.93	4.06	-8.42
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C(C)N1C	REAL250004900389	0	40	0.0	-15.36	300.56	5.61	-9.75
O=C(CCC1=CC=CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900390	0	36	0.0	-12.18	279.68	4.80	-7.38
O=C(CCC1=CC=CS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900391	0	36	0.0	-10.42	288.85	5.80	-4.62
O=C(COC1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900392	0	40	0.0	-12.51	296.58	5.32	-7.19
CCC(=O)NC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900393	0	39	0.0	-17.08	297.03	2.83	-14.25
O=C(CCN1C=CC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900394	0	36	0.0	-13.32	279.60	3.89	-9.43
CC(=O)N(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900395	0	36	0.0	-16.05	273.59	2.83	-13.22
CC(C)SCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900396	0	36	0.0	-11.50	280.12	4.91	-6.59
CCCCSCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900397	0	39	0.0	-11.26	304.84	5.85	-5.41
CSCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900398	0	33	0.0	-10.49	261.99	4.16	-6.33
CC(C)(C)SCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900399	0	39	0.0	-11.58	296.61	5.38	-6.20
CC1=NOC(C)=C1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900400	0	38	0.0	-14.86	295.05	4.62	-10.24
O=C(C1CC1(Cl)Cl)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900401	0	30	0.0	-8.89	260.07	4.68	-4.21
CCC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)S1	REAL250004900402	0	36	0.0	-18.81	287.59	6.29	-12.52
COC1=CC=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900403	0	37	0.0	-24.48	283.03	5.32	-19.16
CCCCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900404	0	44	0.0	-9.66	324.69	6.80	-2.86
CC(C)C1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NN1	REAL250004900405	0	39	0.0	-18.69	296.99	4.69	-14.00
CC(C)C1=NNC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900405	1	39	0.0	-12.09	296.67	3.62	-8.47
CCCSCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900406	0	36	0.0	-11.37	283.35	5.07	-6.30
CC(=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004900407	0	37	0.0	-17.58	275.27	6.31	-11.27
COC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC=N1	REAL250004900408	0	36	0.0	-23.35	278.58	2.30	-21.05
NC(=O)C1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CN1	REAL250004900409	0	35	0.0	-21.09	277.59	-0.38	-21.47
O=C(C=C(C1CC1)C1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900410	0	41	0.0	-17.26	303.35	7.58	-9.68
O=C(C=C1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900411	0	37	0.0	-19.06	273.05	6.19	-12.87
CC1=NN(C)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900412	0	36	0.0	-12.66	271.71	3.42	-9.24
CN1C=C(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900413	0	39	0.0	-14.01	301.51	4.47	-9.54
CCOC(CC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900414	0	39	0.0	-22.48	286.53	4.80	-17.68
CC(C)COC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900415	0	42	0.0	-22.89	311.86	5.61	-17.28
CCCC(C)=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900416	0	39	0.0	-10.16	289.60	5.47	-4.69
CC1=CC=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)S1	REAL250004900417	0	36	0.0	-12.03	289.33	5.81	-6.22
CCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)SC=C1	REAL250004900418	0	36	0.0	-18.91	284.71	6.07	-12.84
CS(=O)(=O)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900419	0	32	0.0	-21.30	258.74	-0.06	-21.36
CC(OCC1CC1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900420	0	40	0.0	-22.70	302.25	5.74	-16.96
CC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004900421	0	39	0.0	-9.67	285.60	5.72	-3.95
CC1CCCCC1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900422	0	45	0.0	-9.23	307.48	6.42	-2.81
CC(C)OCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900423	0	36	0.0	-12.44	272.17	4.02	-8.42
O=C(CC(C1CC1)C1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900424	0	43	0.0	-8.90	316.35	7.20	-1.70
C=CCCOCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900425	0	37	0.0	-12.22	286.21	4.64	-7.58
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C(=O)N1	REAL250004900426	0	36	0.0	-20.72	282.81	2.45	-18.27
COCCOCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900427	0	40	0.0	-13.06	306.41	2.22	-10.84
O=C(C1CNC(=O)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900428	0	34	0.0	-12.48	253.75	0.44	-12.04
CCCOCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900429	0	36	0.0	-12.35	273.40	4.07	-8.28
CC(C)CCOCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900430	0	42	0.0	-12.08	312.46	5.37	-6.71
COCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900431	0	39	0.0	-10.81	293.88	3.53	-7.28
C=CCCOC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900432	0	40	0.0	-22.12	304.70	5.53	-16.59
CC1=NC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)S1	REAL250004900433	0	32	0.0	-20.46	261.19	3.60	-16.86
O=C(C=CC1=CSC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900434	0	33	0.0	-19.01	274.46	4.41	-14.60
CN1N=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900435	0	33	0.0	-12.18	249.63	2.82	-9.36
CN1C=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900436	0	36	0.0	-15.63	280.59	3.63	-12.00
CCN1N=C(C)C=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900437	0	39	0.0	-12.54	293.40	4.26	-8.28
CC1=CC=CC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900438	0	39	0.0	-12.00	298.63	6.56	-5.44
O=C(C1CCCCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900439	0	42	0.0	-18.73	292.46	6.59	-12.14
COC(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900440	0	36	0.0	-10.46	270.03	3.50	-6.96
CC1CCCC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900441	0	45	0.0	-9.28	311.03	6.54	-2.74
CCCC(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900442	0	41	0.0	-9.23	295.28	5.70	-3.53
CC(C)CC(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900443	0	44	0.0	-9.17	312.63	6.23	-2.94
CC1=CC=C(F)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900444	0	36	0.0	-24.51	281.63	6.43	-18.08
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O=C(C1=CSC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900446	0	29	0.0	-18.82	238.59	3.58	-15.24
O=C(CC1CC2CCC1C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900447	0	43	0.0	-9.68	302.66	6.49	-3.19
CCC=C(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900448	0	36	0.0	-20.84	263.01	5.28	-15.56
O=C(CCCN1C=CC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900449	0	39	0.0	-15.86	301.12	4.67	-11.19
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=CO1	REAL250004900450	0	32	0.0	-17.66	248.16	2.37	-15.29
CN1C=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1=O	REAL250004900451	0	36	0.0	-24.60	274.95	5.10	-19.50
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COC(=O)NCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900453	0	37	0.0	-14.67	288.84	0.63	-14.04
O=C(CC1=CCCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900454	0	40	0.0	-10.38	293.07	6.12	-4.26
CC(C)(C)CCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900455	0	44	0.0	-9.60	315.43	6.15	-3.45
CCC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(C)C	REAL250004900456	0	44	0.0	-8.75	301.12	5.84	-2.91
COCC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900457	0	36	0.0	-17.89	269.17	3.26	-14.63
C=CCOCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900458	0	34	0.0	-12.60	264.79	3.86	-8.74
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC=C1F	REAL250004900459	0	36	0.0	-20.00	278.39	6.28	-13.72
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CC1=NN(C)C=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900461	0	36	0.0	-24.54	277.71	4.04	-20.50
CCN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900462	0	36	0.0	-20.14	277.94	4.33	-15.81
COC1=NC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900463	0	35	0.0	-19.09	275.60	0.28	-18.81
CCCCOCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900464	0	39	0.0	-12.18	294.89	4.86	-7.32
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CC1CCCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900467	0	42	0.0	-19.10	291.42	6.36	-12.74
O=C(CCC1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900468	0	36	0.0	-9.83	270.33	5.24	-4.59
CC(C)C(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900469	0	38	0.0	-18.70	273.19	5.27	-13.43
O=C(C1CCSCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900470	0	37	0.0	-9.88	275.93	5.16	-4.72
CC(C)N1C=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900471	0	39	0.0	-19.75	297.01	5.50	-14.25
CC1CCC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900472	0	45	0.0	-9.25	317.91	6.78	-2.47
CC(CC1CCCC1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900473	0	45	0.0	-19.13	317.36	7.34	-11.79
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CCCC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900475	0	38	0.0	-9.23	271.44	4.89	-4.34
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=NN1C	REAL250004900476	0	35	0.0	-17.65	269.34	3.05	-14.60
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CS1	REAL250004900477	0	36	0.0	-20.70	285.44	6.20	-14.50
CC(C)(C)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900478	0	41	0.0	-9.58	293.93	5.38	-4.20
O=C(C1CC=CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900479	0	34	0.0	-18.57	254.43	5.36	-13.21
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CSC=C1	REAL250004900480	0	36	0.0	-8.83	279.98	5.50	-3.33
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CSCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900482	0	39	0.0	-10.63	304.94	5.70	-4.93
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CC1CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900484	0	42	0.0	-9.47	296.97	6.05	-3.42
O=C(C1CCCCCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900485	0	45	0.0	-17.90	299.86	6.90	-11.00
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CO1	REAL250004900486	0	36	0.0	-24.01	276.30	5.64	-18.37
CC1=CC(F)=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900487	0	36	0.0	-17.25	281.25	6.41	-10.84
O=C(CC1CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900488	0	36	0.0	-9.75	265.05	4.98	-4.77
CCC(C)(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900489	0	41	0.0	-8.76	284.67	5.29	-3.47
CC1=CC=C(C(C)C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900490	0	39	0.0	-24.06	299.63	6.51	-17.55
O=C(CCCC1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900491	0	45	0.0	-9.53	324.49	7.08	-2.45
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CCCC1	REAL250004900492	0	42	0.0	-9.47	293.72	6.02	-3.45
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C(F)=C1	REAL250004900493	0	36	0.0	-24.97	281.62	6.45	-18.52
CC1=CSC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900494	0	33	0.0	-20.23	262.59	5.25	-14.98
N#CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)S1	REAL250004900495	0	31	0.0	-18.64	265.96	5.30	-13.34
CC1=CC(C)=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900496	0	36	0.0	-17.91	275.55	5.46	-12.45
O=C(CCC1CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900497	0	39	0.0	-9.60	286.93	5.77	-3.83
C=CCOCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900498	0	40	0.0	-11.47	307.13	4.29	-7.18
O=C(C1=COCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900499	0	32	0.0	-20.92	239.71	3.21	-17.71
O=C(CCC(F)(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900500	0	32	0.0	-9.91	256.85	4.07	-5.84
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004900501	0	36	0.0	-19.60	266.52	5.59	-14.01
O=C(CC1CCCCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900502	0	45	0.0	-9.20	308.82	6.56	-2.64
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CN(C)N=C1	REAL250004900503	0	39	0.0	-26.54	297.28	4.77	-21.77
O=C(CCC1=COC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900504	0	36	0.0	-12.23	279.44	4.64	-7.59
CC1=CC=CN=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900505	0	35	0.0	-17.11	270.64	3.80	-13.31
CC1(C)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1(C)C	REAL250004900506	0	42	0.0	-8.49	299.30	5.75	-2.74
CCOCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900507	0	36	0.0	-10.79	272.79	2.96	-7.83
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N#CC1=CSC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900509	0	31	0.0	-23.54	265.30	5.10	-18.44
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CC1=CC=C(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900511	0	39	0.0	-12.07	301.34	5.64	-6.43
COC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900512	0	36	0.0	-14.24	280.97	2.86	-11.38
O=C(COC1CCOC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900513	0	38	0.0	-14.41	287.23	2.75	-11.66
O=C(C1CC12CCCC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900514	0	40	0.0	-10.13	290.19	6.13	-4.00
O=C(C1CC(F)(F)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900515	0	33	0.0	-10.17	253.59	4.48	-5.69
O=C(C1=CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900516	0	34	0.0	-10.53	255.74	4.61	-5.92
CN1C=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900517	0	34	0.0	-14.11	263.16	4.67	-9.44
O=C(C=C1CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900518	0	34	0.0	-19.04	257.23	5.66	-13.38
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COCC(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900520	0	39	0.0	-10.80	288.48	3.40	-7.40
CC(C)N1N=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900521	0	39	0.0	-12.30	291.90	4.24	-8.06
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CC1(C)CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900523	0	45	0.0	-8.93	307.42	6.24	-2.69
O=C(C1CCNC(=O)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900524	0	37	0.0	-15.91	271.37	1.43	-14.48
CC1=NOC(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900525	0	37	0.0	-12.89	290.19	2.29	-10.60
CCC1(C)CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900526	0	39	0.0	-9.59	281.75	5.39	-4.20
O=C(C1CC12CCC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900527	0	37	0.0	-18.85	276.51	6.37	-12.48
CCC(CC)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900528	0	41	0.0	-9.37	287.80	5.44	-3.93
O=C(C1=CN=CC(F)=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900529	0	32	0.0	-19.06	252.58	3.78	-15.28
CCC(=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)CC	REAL250004900530	0	39	0.0	-17.09	287.78	6.30	-10.79
CC1=CN=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900531	0	35	0.0	-18.66	269.37	4.45	-14.21
CC1CCC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900532	0	42	0.0	-9.51	301.86	6.16	-3.35
CC1CCC(=CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900533	0	40	0.0	-18.45	294.43	6.85	-11.60
O=C(C1CCSC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900534	0	34	0.0	-11.55	255.95	4.55	-7.00
O=C(CCC1=NN=CN1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900535	0	35	0.0	-17.82	272.92	4.09	-13.73
O=C(CCC1=NNC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900535	1	35	0.0	-16.52	273.24	3.71	-12.81
CC1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900536	0	36	0.0	-9.64	261.24	4.94	-4.70
CC1=C(C)OC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900537	0	36	0.0	-18.79	278.94	5.57	-13.22
COC(=O)CC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900538	0	38	0.0	-11.77	282.98	4.13	-7.64
C=CCC(CC=C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900539	0	40	0.0	-9.79	296.04	5.90	-3.89
CSC=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900540	0	31	0.0	-18.28	254.00	4.60	-13.68
CCC1CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900541	0	40	0.0	-24.22	294.46	5.27	-18.95
CC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1F	REAL250004900542	0	36	0.0	-25.68	280.38	6.39	-19.29
CC1(C)C[C@@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900543	0	36	0.0	-9.79	265.51	4.79	-5.00
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=C1	REAL250004900544	0	35	0.0	-18.74	270.77	5.46	-13.28
CC1=CC=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900545	0	36	0.0	-14.14	280.13	4.85	-9.29
CCCC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(C)C	REAL250004900546	0	44	0.0	-9.05	298.04	5.98	-3.07
CC(C)N1C=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900547	0	40	0.0	-13.12	295.21	5.88	-7.24
COC1=NC=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900548	0	36	0.0	-14.46	282.01	1.77	-12.69
CC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCCCC1	REAL250004900549	0	45	0.0	-8.74	304.99	6.43	-2.31
O=C(C1SCCS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900550	0	32	0.0	-19.24	261.22	5.15	-14.09
O=C(CC1=CC=CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900551	0	33	0.0	-13.61	257.96	4.03	-9.58
CSC(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900552	0	36	0.0	-10.37	277.78	4.71	-5.66
CCCN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004900553	0	38	0.0	-17.47	295.88	4.26	-13.21
CC1=CC(F)=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900554	0	36	0.0	-11.14	279.98	5.64	-5.50
CCC(SC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900555	0	36	0.0	-10.69	274.29	4.62	-6.07
CC1(OCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCC1	REAL250004900556	0	40	0.0	-12.78	295.02	5.11	-7.67
O=C(C1CCCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900557	0	37	0.0	-12.57	265.69	4.28	-8.29
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCC1	REAL250004900558	0	37	0.0	-19.32	270.47	5.96	-13.36
NC(=O)C1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900559	0	34	0.0	-20.11	274.23	0.95	-19.16
CCC(C)OCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900560	0	39	0.0	-12.39	293.08	4.82	-7.57
CC1(C)CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900561	0	36	0.0	-18.20	265.73	5.53	-12.67
O=C(C1CCCCS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900562	0	37	0.0	-18.69	281.08	5.98	-12.71
CC1CCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900563	0	39	0.0	-9.28	276.23	5.37	-3.91
COCCCOCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900564	0	40	0.0	-14.16	307.39	3.10	-11.06
CC1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCC1=O	REAL250004900565	0	41	0.0	-24.61	299.86	5.74	-18.87
CC(C)(C)OCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900566	0	39	0.0	-12.56	286.09	4.40	-8.16
COCCCC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900567	0	42	0.0	-11.71	307.91	4.08	-7.63
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC(=O)N1	REAL250004900568	0	36	0.0	-31.36	277.53	3.10	-28.26
O=C(CCCC(F)(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900569	0	35	0.0	-11.27	278.33	4.84	-6.43
CCCC(=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)CCC	REAL250004900570	0	45	0.0	-16.96	326.60	7.71	-9.25
CC1CC(=O)CCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900571	0	41	0.0	-12.20	295.63	5.11	-7.09
CSC(C)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900572	0	39	0.0	-10.44	299.73	5.46	-4.98
C#CCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900573	0	37	0.0	-10.97	287.48	5.76	-5.21
CC1=NC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C(C)=N1	REAL250004900574	0	37	0.0	-13.41	285.51	3.44	-9.97
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)OC=N1	REAL250004900575	0	32	0.0	-18.89	248.29	1.34	-17.55
CC1=NC(C)=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900576	0	35	0.0	-18.56	270.62	2.07	-16.49
CCC1=NN(C)C=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900577	0	39	0.0	-13.57	301.38	4.00	-9.57
O=C(CCC1=CC=CN=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900578	0	38	0.0	-12.75	293.53	4.91	-7.84
CC1(C)CCCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900579	0	45	0.0	-9.74	306.22	6.46	-3.28
COC(=O)N[C@@H](C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900580	0	37	0.0	-18.31	285.90	1.36	-16.95
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)=C1CCCC1	REAL250004900581	0	40	0.0	-10.34	295.43	5.93	-4.41
O=C(CCC1=CC=NC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900582	0	38	0.0	-12.25	293.49	4.94	-7.31
O=C(CCC1=CC=CC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900583	0	38	0.0	-12.84	292.80	4.94	-7.90
C#CCOCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900584	0	35	0.0	-12.42	278.57	3.50	-8.92
CCC(CC)C(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900585	0	44	0.0	-8.84	298.96	5.82	-3.02
CC1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCO1	REAL250004900586	0	40	0.0	-20.22	283.61	4.17	-16.05
CC1CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900587	0	39	0.0	-19.11	282.91	6.16	-12.95
O=C(C1=CC=[N+]([O-])C=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900588	0	33	0.0	-29.32	260.99	4.27	-25.05
O=C(C1=CN=CN=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900589	0	31	0.0	-18.85	243.52	3.61	-15.24
O=C(C1CC12CCOC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900590	0	38	0.0	-10.17	281.34	3.50	-6.67
O=C(C1=CCOCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900591	0	35	0.0	-11.39	263.35	2.79	-8.60
CC#CCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900592	0	37	0.0	-12.08	287.81	5.93	-6.15
O=C(C1C=CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900593	0	37	0.0	-10.38	264.18	5.25	-5.13
O=C(CN1CCOCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900594	0	39	0.0	-11.33	283.70	0.82	-10.51
NC(=O)C1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CO1	REAL250004900595	0	34	0.0	-14.72	274.89	-0.04	-14.76
CC(=O)NCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900596	0	33	0.0	-15.22	255.96	0.51	-14.71
CC1=NSC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900597	0	32	0.0	-20.02	253.99	3.82	-16.20
CCC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NN1C	REAL250004900598	0	39	0.0	-20.88	298.67	5.34	-15.54
CN1CCOCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900599	0	39	0.0	-12.15	280.30	0.60	-11.55
C#CCCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900600	0	40	0.0	-11.39	308.98	6.54	-4.85
CC1CC(C)CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900601	0	45	0.0	-8.82	305.00	6.47	-2.35
CC1(C)CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900602	0	42	0.0	-19.06	302.58	6.66	-12.40
CCCN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900603	0	39	0.0	-20.23	298.43	5.00	-15.23
COC(C)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900604	0	39	0.0	-10.56	291.97	3.53	-7.03
C[C@H](C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CC=C1	REAL250004900605	0	39	0.0	-9.43	289.30	6.48	-2.95
C[C@@H](C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CC=C1	REAL250004900606	0	39	0.0	-20.90	294.08	7.06	-13.84
CCC(C)C(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900607	0	41	0.0	-9.43	285.18	5.37	-4.06
CC(C)OCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900608	0	42	0.0	-11.24	314.50	4.46	-6.78
COC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCC1	REAL250004900609	0	40	0.0	-11.60	291.77	4.50	-7.10
CC1OCCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900610	0	40	0.0	-10.83	278.08	4.53	-6.30
C#CCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900611	0	34	0.0	-11.32	266.00	4.99	-6.33
O=C(CCC1=CC=CC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900612	0	38	0.0	-12.84	292.80	4.94	-7.90
CC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900613	0	36	0.0	-10.02	269.00	4.92	-5.10
O=C(CCC1=CC=NC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900614	0	37	0.0	-13.00	287.78	4.72	-8.28
CCC(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900615	0	38	0.0	-9.27	273.77	4.94	-4.33
CCN1C=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900616	0	39	0.0	-14.44	301.58	4.55	-9.89
CC(C)N1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900617	0	39	0.0	-14.13	298.60	4.06	-10.07
O=C(C=CC1=CC=CN1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900618	0	35	0.0	-21.27	273.15	5.12	-16.15
CC(=O)N1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900619	0	37	0.0	-16.34	281.24	2.81	-13.53
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CO1	REAL250004900620	0	33	0.0	-12.55	258.63	3.83	-8.72
O=C(CC1=NNC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900621	0	33	0.0	-16.88	256.59	2.32	-14.56
O=C(CC1=CC=NN1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900621	1	33	0.0	-13.50	257.12	2.21	-11.29
CC[C@H]1CC[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900622	0	45	0.0	-9.87	313.44	6.61	-3.26
CC(C)C1(C)CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900623	0	42	0.0	-19.08	304.11	6.71	-12.37
COC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NN1C	REAL250004900624	0	37	0.0	-20.51	280.76	2.46	-18.05
CC1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CO1	REAL250004900625	0	37	0.0	-19.78	274.32	3.68	-16.10
CC(C)C(F)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900626	0	35	0.0	-21.06	261.90	5.02	-16.04
CCN1N=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900627	0	36	0.0	-12.13	271.55	3.67	-8.46
O=C(C1=CCCCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900628	0	40	0.0	-19.48	278.74	6.24	-13.24
O=C(CC1=COC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900629	0	33	0.0	-12.83	258.51	3.81	-9.02
O=C(CCN1C=CN=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900630	0	35	0.0	-16.06	273.73	2.63	-13.43
CN1CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1=O	REAL250004900631	0	37	0.0	-20.24	277.77	2.79	-17.45
CC1(C)CCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900632	0	42	0.0	-9.27	290.82	5.69	-3.58
CN1N=CC=C1CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900633	0	39	0.0	-13.59	298.88	4.24	-9.35
O=C(N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1(F)CCCC1	REAL250004900634	0	36	0.0	-15.66	263.49	5.34	-10.32
CCC1=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CO1	REAL250004900635	0	35	0.0	-17.27	274.05	3.11	-14.16
O=C(CC1C=CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900636	0	40	0.0	-9.85	289.65	6.06	-3.79
CC(=O)CCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900637	0	37	0.0	-15.95	283.40	4.37	-11.58
CC1CCCC1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900638	0	42	0.0	-9.46	300.70	6.13	-3.33
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CC=C1	REAL250004900639	0	39	0.0	-20.47	294.10	7.09	-13.38
O=C(C1=CC=NC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900640	0	31	0.0	-16.85	243.51	4.62	-12.23
CC1=CC(C)=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900641	0	38	0.0	-18.74	292.43	6.06	-12.68
O=C(C1CCC(F)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900642	0	36	0.0	-22.81	268.91	5.55	-17.26
CC1CC(C)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900643	0	40	0.0	-10.87	292.29	4.71	-6.16
O=C([C@H]1C[C@@H]1C(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900644	0	33	0.0	-24.16	263.81	5.42	-18.74
CCCCC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900645	0	41	0.0	-9.95	294.04	5.73	-4.22
CN1N=NC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900646	0	32	0.0	-14.00	244.78	1.12	-12.88
O=C(C1CCCOCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900647	0	40	0.0	-10.30	279.57	4.00	-6.30
COC(C)(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900648	0	39	0.0	-11.75	279.52	4.05	-7.70
O=C(C1=NC=CS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900649	0	29	0.0	-24.56	239.47	2.69	-21.87
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C(C#N)O1	REAL250004900650	0	34	0.0	-12.71	278.53	4.38	-8.33
CC(C)(C#N)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900651	0	36	0.0	-10.79	269.69	4.42	-6.37
O=C(C1CCC(F)(F)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900652	0	36	0.0	-24.04	274.71	5.70	-18.34
CCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=CO1	REAL250004900653	0	36	0.0	-12.57	278.57	4.59	-7.98
O=C(CC1CCCOC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900654	0	40	0.0	-10.96	288.07	3.80	-7.16
O=C(CCC1=CN=CC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900655	0	37	0.0	-13.24	287.59	3.07	-10.17
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=CN1C	REAL250004900656	0	37	0.0	-14.68	280.75	5.08	-9.60
CC1COCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900657	0	40	0.0	-20.99	289.83	4.25	-16.74
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NS1	REAL250004900658	0	32	0.0	-17.45	260.47	4.62	-12.83
CCC1=CN=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900659	0	38	0.0	-19.02	289.39	5.13	-13.89
O=C(C1=COC(C2CC2)=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900660	0	36	0.0	-16.98	284.03	3.91	-13.07
CC(=O)C1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900661	0	35	0.0	-18.98	281.61	4.77	-14.21
O=C(CCOCC(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900662	0	36	0.0	-14.50	285.80	3.28	-11.22
CC1C(=O)CCC1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900663	0	41	0.0	-11.42	299.13	5.07	-6.35
O=C(CCC(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900664	0	32	0.0	-10.77	251.36	3.95	-6.82
CC=C(CC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900665	0	36	0.0	-9.65	268.41	4.83	-4.82
O=C(CC1OCCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900666	0	38	0.0	-13.27	282.56	3.30	-9.97
O=C(CC1OCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900667	0	35	0.0	-13.22	264.34	2.37	-10.85
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC=N1	REAL250004900668	0	35	0.0	-21.22	268.12	4.43	-16.79
CN1N=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1C#N	REAL250004900669	0	34	0.0	-24.28	277.72	3.64	-20.64
CN1C=CC(C=CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900670	0	38	0.0	-20.91	296.78	6.95	-13.96
CCC(C)C(OC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900671	0	42	0.0	-11.25	295.25	4.17	-7.08
COC1=CN=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900672	0	35	0.0	-12.51	276.24	0.98	-11.53
O=C(C[C@H]1CCOC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900673	0	37	0.0	-10.83	271.62	2.97	-7.86
O=C(C1=C(Cl)OC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900674	0	30	0.0	-22.14	252.53	4.42	-17.72
CCC(C)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900675	0	41	0.0	-9.61	296.05	5.63	-3.98
O=C(C1=C2CCCC2=CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900676	0	37	0.0	-19.84	281.32	6.00	-13.84
CCC1OCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900677	0	40	0.0	-19.60	295.67	4.59	-15.01
CN1C(=O)CCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900678	0	37	0.0	-28.75	278.70	3.58	-25.17
CC1(C)CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900679	0	39	0.0	-9.04	275.73	5.04	-4.00
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CS1	REAL250004900680	0	33	0.0	-20.35	265.33	5.51	-14.84
CC1=COC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1C	REAL250004900681	0	36	0.0	-18.61	275.32	5.34	-13.27
O=C(COC(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900682	0	30	0.0	-13.31	241.65	2.67	-10.64
CCCC1=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CO1	REAL250004900683	0	38	0.0	-16.80	295.55	3.86	-12.94
CN1N=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900684	0	32	0.0	-18.54	252.26	2.48	-16.06
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=CS1	REAL250004900685	0	33	0.0	-11.55	265.28	4.68	-6.87
CN1N=CC(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900686	0	38	0.0	-14.15	295.48	2.87	-11.28
O=C(CC1CCC2CC21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900687	0	40	0.0	-9.50	290.89	6.26	-3.24
O=C(CCC1=CN=CN=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900688	0	37	0.0	-12.50	288.25	4.72	-7.78
CC[C@@H]1C[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900689	0	36	0.0	-10.63	270.91	5.07	-5.56
O=C(C1CC1(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900690	0	30	0.0	-10.52	240.72	3.79	-6.73
O=C(CCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004900691	0	41	0.0	-15.41	314.52	5.98	-9.43
O=C(CSC(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900692	0	30	0.0	-11.94	253.53	3.79	-8.15
CC(C)C[C@@H]1C[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900693	0	42	0.0	-9.86	310.08	6.35	-3.51
CC1CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1C	REAL250004900694	0	45	0.0	-9.06	303.80	6.40	-2.66
C=C[C@@H]1OCC[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900695	0	38	0.0	-23.02	286.98	4.26	-18.76
CC(C)CCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900696	0	41	0.0	-9.75	299.27	5.75	-4.00
CCCC1CCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900697	0	45	0.0	-9.71	309.27	6.92	-2.79
N#CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CS1	REAL250004900698	0	31	0.0	-10.87	266.26	4.50	-6.37
O=C(C1=NSC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900699	0	29	0.0	-17.32	237.78	3.80	-13.52
CCC1CCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900700	0	42	0.0	-19.11	303.46	6.83	-12.28
C#CCOC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900701	0	35	0.0	-25.45	276.17	4.71	-20.74
CCC(C)=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900702	0	36	0.0	-10.30	268.11	4.69	-5.61
O=C(C=CC1CCOC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900703	0	38	0.0	-22.61	288.11	4.36	-18.25
O=C(C1=NN2CCCC2=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900704	0	37	0.0	-21.67	281.14	4.94	-16.73
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C(C#N)N1	REAL250004900705	0	35	0.0	-19.40	280.58	4.48	-14.92
O=C(C1=C2CCCN2N=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900706	0	37	0.0	-21.48	282.01	4.32	-17.16
O=C(CSC1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900707	0	34	0.0	-11.69	272.36	5.09	-6.60
CN1C=CC(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900708	0	39	0.0	-15.12	301.44	4.39	-10.73
CC1=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=NN1C	REAL250004900709	0	39	0.0	-16.05	299.55	4.15	-11.90
O=C([C@H]1C[C@@H]1C1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900710	0	37	0.0	-20.15	283.07	6.69	-13.46
CCN1N=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900711	0	35	0.0	-18.34	274.21	3.34	-15.00
CNC(=O)NCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900712	0	38	0.0	-17.65	292.87	-0.12	-17.77
CCC1CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900713	0	36	0.0	-19.81	272.14	5.89	-13.92
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(C)(F)F	REAL250004900714	0	35	0.0	-26.35	263.27	4.81	-21.54
CCN1N=NC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900715	0	35	0.0	-13.83	266.59	1.97	-11.86
N#CCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900716	0	33	0.0	-14.95	259.57	4.20	-10.75
CCN1N=C(C)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900717	0	38	0.0	-17.57	292.28	3.85	-13.72
O=C(C(F)=C1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900718	0	37	0.0	-14.69	277.04	6.15	-8.54
O=C(C1CC2CCC1CC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900719	0	43	0.0	-8.89	289.23	6.33	-2.56
N#CC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900720	0	34	0.0	-15.23	265.53	4.51	-10.72
CC1=CSC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900721	0	33	0.0	-19.21	265.94	5.38	-13.83
CCCC(OC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900722	0	39	0.0	-22.04	290.54	4.76	-17.28
CN1C=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900723	0	33	0.0	-21.48	257.30	4.11	-17.37
O=C(C1=C(C2CC2)OC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900724	0	36	0.0	-18.62	280.28	3.89	-14.73
O=C(C1=C(F)C=CS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900725	0	30	0.0	-25.08	250.39	4.75	-20.33
COCC(C)C(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900726	0	42	0.0	-21.67	302.96	4.28	-17.39
CCC[C@@H]1C[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900727	0	39	0.0	-10.56	293.09	5.76	-4.80
O=C(C1=CN=CS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900728	0	29	0.0	-21.50	238.01	2.73	-18.77
CC1=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C(C)O1	REAL250004900729	0	35	0.0	-17.15	272.15	3.11	-14.04
O=C(CCCC1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900730	0	39	0.0	-9.78	291.87	6.03	-3.75
O=C(CCC1=NC=CC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900731	0	37	0.0	-15.01	288.81	3.88	-11.13
CC(C)N1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004900732	0	38	0.0	-16.54	292.86	4.02	-12.52
CC(C)(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004900733	0	42	0.0	-8.81	294.28	6.05	-2.76
CCC1=NC(C)=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900734	0	38	0.0	-17.68	291.77	2.83	-14.85
O=C(C1=C(C2CC2)N=CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900735	0	36	0.0	-19.46	279.91	2.95	-16.51
O=C(N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1(F)CCCCC1	REAL250004900736	0	39	0.0	-14.79	280.00	5.92	-8.87
N#CC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900737	0	33	0.0	-17.90	270.30	5.10	-12.80
O=C(C1CCCSC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900738	0	37	0.0	-10.64	274.08	5.14	-5.50
O=C(C1=NN2CCOC2=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900739	0	35	0.0	-20.80	272.04	2.05	-18.75
CC1CC1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900740	0	36	0.0	-9.80	267.59	5.10	-4.70
CN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004900741	0	32	0.0	-17.96	252.42	2.65	-15.31
CN1C=NC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900742	0	33	0.0	-15.48	249.87	3.87	-11.61
CC1=CC=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004900743	0	38	0.0	-13.30	294.22	4.67	-8.63
O=C(N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1(F)CCOC1	REAL250004900744	0	34	0.0	-14.85	254.47	2.84	-12.01
O=C(N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1(CCF)CC1	REAL250004900745	0	36	0.0	-9.53	271.52	5.13	-4.40
CCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=CN1C	REAL250004900746	0	40	0.0	-14.37	303.43	5.83	-8.54
CC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCCC1	REAL250004900747	0	42	0.0	-9.07	295.05	5.96	-3.11
N#CCCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900748	0	39	0.0	-15.59	302.55	5.76	-9.83
CCOC1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900749	0	40	0.0	-11.14	297.23	4.10	-7.04
O=C(CC1CC2CCC1O2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900750	0	41	0.0	-11.57	296.17	4.06	-7.51
CC1(C)CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900751	0	43	0.0	-10.03	308.07	6.14	-3.89
CC1CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900752	0	40	0.0	-20.56	284.04	6.22	-14.34
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004900753	0	34	0.0	-17.11	265.22	3.94	-13.17
O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900754	0	38	0.0	-24.32	276.79	4.18	-20.14
CC(C)CCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900755	0	44	0.0	-9.56	320.76	6.53	-3.03
O=C(C1C[C@H]2CC(=O)[C@@H]1C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900756	0	39	0.0	-15.01	276.92	6.29	-8.72
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CCC1	REAL250004900757	0	39	0.0	-19.22	283.50	6.13	-13.09
CCC(CC(F)F)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900758	0	38	0.0	-10.16	278.58	5.06	-5.10
CCC(C)(C)OCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900759	0	42	0.0	-12.29	303.02	5.07	-7.22
CC(C)(C)C1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900760	0	45	0.0	-9.67	314.81	6.46	-3.21
CC1=CN(C)N=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900761	0	36	0.0	-21.25	275.88	4.71	-16.54
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N(C)N=C1	REAL250004900762	0	36	0.0	-13.97	279.96	3.46	-10.51
COCC(C)(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900763	0	42	0.0	-10.04	302.05	4.02	-6.02
O=C(C1CCC(F)CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900764	0	39	0.0	-18.80	286.89	6.25	-12.55
CCC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900765	0	38	0.0	-14.01	288.97	5.41	-8.60
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=C1C	REAL250004900766	0	38	0.0	-18.42	287.14	5.92	-12.50
O=C(CC1CC(F)(F)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900767	0	36	0.0	-10.91	278.37	5.14	-5.77
COC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=NN1C	REAL250004900768	0	37	0.0	-22.43	288.55	2.29	-20.14
O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900769	0	32	0.0	-13.01	257.35	3.95	-9.06
O=C(C1CC2C=CC1C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900770	0	38	0.0	-9.45	271.12	5.63	-3.82
COC(CC(C)C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900771	0	42	0.0	-21.84	306.10	5.56	-16.28
O=C(C1CCC2CC2C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900772	0	40	0.0	-9.17	277.90	5.96	-3.21
O=C(C1CC12CC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900773	0	34	0.0	-10.62	260.44	5.07	-5.55
CC1=C(F)C=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900774	0	36	0.0	-11.20	279.02	5.59	-5.61
CC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)N1C=CC=N1	REAL250004900775	0	39	0.0	-12.55	294.26	4.33	-8.22
O=C(C(F)=C1CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900776	0	34	0.0	-14.87	260.70	5.66	-9.21
CC1CCCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900777	0	42	0.0	-9.46	290.88	5.91	-3.55
O=C(C1CCCC(F)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900778	0	39	0.0	-21.53	286.93	6.25	-15.28
CC1=C(C)CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900779	0	43	0.0	-10.46	304.57	6.62	-3.84
O=C(C1CC2(CCC2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900780	0	40	0.0	-9.62	289.21	6.15	-3.47
COC1=CC=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900781	0	36	0.0	-20.63	278.24	4.12	-16.51
CCN1C=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900782	0	36	0.0	-20.60	278.32	4.99	-15.61
O=C(C=CC1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900783	0	40	0.0	-18.81	297.08	6.97	-11.84
O=C(C1CCC(=O)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900784	0	35	0.0	-20.57	265.46	4.61	-15.96
COCC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900785	0	40	0.0	-11.35	300.72	4.03	-7.32
CN1C=CC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900786	0	36	0.0	-17.97	279.56	3.65	-14.32
C=CCN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004900787	0	36	0.0	-17.51	286.86	4.07	-13.44
CC(C)(C)C[C@@H]1C[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900788	0	45	0.0	-10.25	327.44	6.77	-3.48
COC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900789	0	34	0.0	-17.77	269.19	4.45	-13.32
N#CCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900790	0	36	0.0	-14.35	281.05	4.98	-9.37
CC(=CC1=CC=CO1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900791	0	37	0.0	-21.23	276.69	5.53	-15.70
C[C@H]1CC[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900792	0	42	0.0	-18.70	301.29	6.77	-11.93
CC(C)C1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=CN1	REAL250004900793	0	40	0.0	-21.27	301.62	5.54	-15.73
O=C([C@@H]1C[C@H]1C1CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900794	0	40	0.0	-10.45	297.49	6.37	-4.08
O=C([C@@H]1C[C@@H]2C=C[C@H]1CC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900795	0	41	0.0	-21.26	291.62	6.81	-14.45
CC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)N1C=CN=C1	REAL250004900796	0	39	0.0	-12.51	294.90	5.83	-6.68
CCN1C=CC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900797	0	39	0.0	-17.43	300.79	4.51	-12.92
O=C(N1[C@H]2CC[C@H](C2)CS1(=O)=O)[C@]12C[C@H]1COC2	REAL250004900798	0	35	0.0	-18.08	263.28	3.59	-14.49
O=C(C1CC1C1CCCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900799	0	43	0.0	-9.58	306.59	6.77	-2.81
CC(=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(C)(C)C	REAL250004900800	0	42	0.0	-17.30	302.16	6.55	-10.75
CN1C=C(C=CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004900801	0	36	0.0	-22.73	289.07	3.73	-19.00
O=C(C1CC2CC2C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900802	0	37	0.0	-9.52	267.15	5.51	-4.01
CC(=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CO1	REAL250004900803	0	37	0.0	-17.34	287.56	5.96	-11.38
O=C(C1CCCC2CC21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900804	0	40	0.0	-19.68	287.47	6.73	-12.95
O=C(C1=CC=C(CF)C=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900805	0	36	0.0	-21.53	281.73	6.46	-15.07
O=C(CCC1CC1(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900806	0	36	0.0	-11.29	282.37	5.38	-5.91
CC1=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)OC=C1	REAL250004900807	0	36	0.0	-14.04	278.65	4.66	-9.38
O=C(C1=CN=C2CCCN12)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900808	0	37	0.0	-18.09	282.29	4.40	-13.69
CC1=NC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C(N)=N1	REAL250004900809	0	36	0.0	-13.68	280.36	1.72	-11.96
CC(CC1=CC=CO1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900810	0	39	0.0	-19.32	295.64	5.91	-13.41
CC1(C)CCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900811	0	39	0.0	-9.01	275.28	5.35	-3.66
CC[C@@H]1CCO[C@@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900812	0	40	0.0	-23.32	284.14	5.05	-18.27
O=C(C1=CN(C2CC2)N=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900813	0	36	0.0	-17.22	282.47	4.16	-13.06
O=C(COCC(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900814	0	33	0.0	-16.83	264.91	3.58	-13.25
CCCC=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900815	0	36	0.0	-18.77	274.35	5.85	-12.92
O=C(C1=NC=CC=C1F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900816	0	32	0.0	-23.54	253.13	4.81	-18.73
CC1=COC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900817	0	33	0.0	-12.53	259.12	3.79	-8.74
COCC(OC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900818	0	37	0.0	-20.91	282.08	2.47	-18.44
CC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CO1	REAL250004900819	0	39	0.0	-11.56	296.12	5.37	-6.19
CCCC(OCC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900820	0	42	0.0	-22.07	312.38	5.72	-16.35
COC1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900821	0	37	0.0	-11.14	275.38	3.12	-8.02
CCOC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004900822	0	40	0.0	-12.20	293.62	5.45	-6.75
O=C(C=CC1=CC=CS1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900823	0	34	0.0	-18.44	278.32	6.30	-12.14
O=C(C1=CN(C2CC2)N=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900824	0	37	0.0	-19.96	286.34	4.99	-14.97
O=C(CC1=CSC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900825	0	32	0.0	-14.51	260.70	3.06	-11.45
O=C([C@@H]1COC(=O)N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900826	0	32	0.0	-16.01	246.20	-0.43	-16.44
O=C(C1CCCC2(CC2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900827	0	43	0.0	-19.18	311.48	7.39	-11.79
CCCN1N=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900828	0	39	0.0	-11.87	292.90	4.39	-7.48
CC1=CN=CN1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900829	0	36	0.0	-15.33	279.24	5.38	-9.95
CC1=C[NH+]=CN1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900829	1	37	1.0	-33.51	281.49	5.87	-27.64
COC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CCC1	REAL250004900830	0	40	0.0	-21.87	294.16	5.37	-16.50
O=C([C@H]1[C@@H]2COC[C@@H]21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900831	0	35	0.0	-17.96	264.63	3.86	-14.10
O=C([C@H]1C[C@H]2C[C@H]2C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900832	0	37	0.0	-10.03	267.04	5.59	-4.44
O=C(C1CCC2(CC2)CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900833	0	43	0.0	-19.00	312.12	7.46	-11.54
O=C(C1CC2(CC2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900834	0	37	0.0	-9.64	272.55	5.69	-3.95
CN1C=C(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004900835	0	38	0.0	-17.42	295.40	3.18	-14.24
CC1=CC=NN1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900836	0	36	0.0	-14.60	278.44	3.67	-10.93
CC1=NOC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900837	0	32	0.0	-11.88	253.52	3.18	-8.70
CCC1=NOC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900838	0	35	0.0	-21.95	272.97	4.68	-17.27
O=C([C@@H]1C[C@H]1C1=CC=CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900839	0	37	0.0	-12.90	290.26	5.39	-7.51
CCC(NC(C)=O)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900840	0	39	0.0	-13.36	285.29	1.90	-11.46
O=C([C@H]1CCC(=O)O1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900841	0	33	0.0	-15.87	251.34	4.32	-11.55
CN1C(=O)OCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900842	0	35	0.0	-30.21	271.57	2.90	-27.31
CC1=CC(C)=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)S1	REAL250004900843	0	36	0.0	-18.75	284.80	6.12	-12.63
O=C(C1CC(C2CC2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900844	0	40	0.0	-9.44	293.68	6.50	-2.94
CC1C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1C1CC1	REAL250004900845	0	40	0.0	-17.37	288.23	6.88	-10.49
O=C(C1CCCC12CC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900846	0	40	0.0	-10.06	285.14	6.12	-3.94
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CC1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C(C)O1	REAL250004900848	0	40	0.0	-9.94	287.87	3.78	-6.16
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CC1=CN=C(F)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900852	0	35	0.0	-13.84	278.15	3.79	-10.05
CC1=CC(F)=NC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900853	0	35	0.0	-12.83	275.92	3.60	-9.23
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CC1=CON=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900855	0	32	0.0	-17.87	248.87	4.22	-13.65
CC1CC1C1CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900856	0	40	0.0	-10.00	297.00	6.27	-3.73
CCN1N=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1C	REAL250004900857	0	39	0.0	-15.17	299.58	4.04	-11.13
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CN1N=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900859	0	31	0.0	-19.38	247.08	2.01	-17.37
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CC1=NC=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004900861	0	35	0.0	-15.33	274.87	1.49	-13.84
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CC1=COC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900863	0	33	0.0	-19.03	257.81	4.77	-14.26
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CN1C(=O)NCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900865	0	36	0.0	-15.17	268.25	0.53	-14.64
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)NC=N1	REAL250004900866	0	33	0.0	-15.23	257.98	3.05	-12.18
CN1C=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC1=O	REAL250004900867	0	35	0.0	-29.06	274.09	5.09	-23.97
CCCC(CC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900868	0	41	0.0	-9.48	288.27	5.44	-4.04
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CCN1C=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1C	REAL250004900871	0	40	0.0	-14.31	302.75	6.00	-8.31
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CC1COC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900876	0	37	0.0	-12.45	269.37	4.12	-8.33
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COC(=O)[C@@H]1C[C@@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900882	0	36	0.0	-14.49	281.53	4.25	-10.24
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COC1=NN(C)C=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900887	0	37	0.0	-30.41	291.00	1.47	-28.94
CCOC1C(C)C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900888	0	40	0.0	-22.77	298.32	5.13	-17.64
CN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N(C)C1=O	REAL250004900889	0	37	0.0	-17.31	290.25	4.02	-13.29
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CN1C=NC(C=CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900892	0	37	0.0	-22.08	292.85	6.64	-15.44
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CC1=CC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NO1	REAL250004900895	0	35	0.0	-16.66	273.38	4.08	-12.58
CC1=NOC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900896	0	35	0.0	-14.81	274.14	4.08	-10.73
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CC1=CC(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NO1	REAL250004900898	0	38	0.0	-14.02	295.84	4.80	-9.22
CC[C@@H]1OCC[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900899	0	40	0.0	-20.18	295.14	4.45	-15.73
COC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NC=N1	REAL250004900900	0	35	0.0	-17.45	275.82	3.08	-14.37
COC1=NC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900901	0	35	0.0	-16.26	276.47	1.74	-14.52
CC(C)(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(F)F	REAL250004900902	0	38	0.0	-10.52	280.43	4.98	-5.54
CN1C(=O)CC[C@@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900903	0	37	0.0	-28.69	278.71	3.58	-25.11
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O=C(C1CCCCC1F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900905	0	39	0.0	-9.41	280.76	5.49	-3.92
CC1=CN=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C(C)=C1	REAL250004900906	0	38	0.0	-17.10	292.35	4.41	-12.69
CC1=CN=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1C	REAL250004900907	0	38	0.0	-18.62	287.23	5.99	-12.63
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CN1C=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004900909	0	35	0.0	-21.26	273.24	2.45	-18.81
CC1=NOC(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900910	0	38	0.0	-12.52	295.54	4.87	-7.65
CC1(C)C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1(C)C	REAL250004900911	0	45	0.0	-9.87	320.17	6.54	-3.33
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CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=C1F	REAL250004900914	0	35	0.0	-15.93	275.27	5.36	-10.57
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CC1(C)CC1CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900916	0	42	0.0	-9.69	310.34	6.39	-3.30
COC1CCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900917	0	40	0.0	-11.33	287.97	5.34	-5.99
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CC1(C)CCC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900922	0	43	0.0	-20.42	299.13	6.55	-13.87
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CC1(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900925	0	39	0.0	-9.63	286.67	5.61	-4.02
O=C(C1CCC1F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900926	0	33	0.0	-11.71	244.89	4.38	-7.33
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CC1CC2CC2CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900928	0	43	0.0	-9.25	296.58	6.54	-2.71
CN1C=CC(=O)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900929	0	36	0.0	-23.63	274.61	5.07	-18.56
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CC1=NOC=C1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900932	0	35	0.0	-13.83	274.15	3.87	-9.96
COC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004900933	0	37	0.0	-12.12	277.81	3.20	-8.92
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CC1=NSC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900935	0	32	0.0	-18.15	259.82	3.91	-14.24
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CC1=CSC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900938	0	36	0.0	-11.85	289.09	5.67	-6.18
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CN(C)C(=O)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900944	0	39	0.0	-15.79	295.08	3.16	-12.63
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C=C(C)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900947	0	36	0.0	-9.99	273.20	4.92	-5.07
CCC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(C)C	REAL250004900948	0	41	0.0	-9.27	282.38	5.19	-4.08
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CC(=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(C)C	REAL250004900951	0	39	0.0	-17.58	286.36	6.08	-11.50
O=C(CCC1=CON=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900952	0	35	0.0	-13.17	273.68	4.09	-9.08
O=C(C1C2CCOCC21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900953	0	38	0.0	-10.82	267.98	5.02	-5.80
CCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C(C)O1	REAL250004900954	0	39	0.0	-12.84	300.46	5.41	-7.43
CCC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C(C)O1	REAL250004900955	0	39	0.0	-13.30	301.09	5.47	-7.83
CC1OCCC1(F)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900956	0	37	0.0	-10.04	260.08	3.35	-6.69
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)=C1CC1	REAL250004900957	0	34	0.0	-10.96	262.97	4.91	-6.05
CCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)OC=N1	REAL250004900958	0	35	0.0	-18.79	269.80	2.04	-16.75
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=CS1	REAL250004900959	0	32	0.0	-18.23	257.49	4.32	-13.91
CSC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(C)C	REAL250004900960	0	39	0.0	-10.41	284.37	5.10	-5.31
O=C(C1CC(F)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900961	0	33	0.0	-10.37	246.98	4.40	-5.97
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC(C)=N1	REAL250004900962	0	38	0.0	-21.18	289.73	5.03	-16.15
CCC1=CNC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900963	0	37	0.0	-13.08	284.26	4.28	-8.80
O=C([C@@H]1CC[C@H]2C[C@@H]1CO2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900964	0	41	0.0	-21.64	286.90	4.59	-17.05
CCC(CCOC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900965	0	42	0.0	-11.63	301.19	3.91	-7.72
CN1N=CC=C1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900966	0	36	0.0	-14.44	277.60	3.41	-11.03
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCO1	REAL250004900967	0	35	0.0	-19.84	257.94	3.94	-15.90
CCCN1C=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900968	0	39	0.0	-20.50	300.11	5.71	-14.79
C[C@H](CC(F)(F)F)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900969	0	35	0.0	-16.93	270.15	5.05	-11.88
CCN1C=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900970	0	37	0.0	-13.18	276.65	5.40	-7.78
NC(=O)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900971	0	33	0.0	-15.41	254.97	-0.27	-15.68
CC1CC(=O)NC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900972	0	37	0.0	-27.65	281.34	2.14	-25.51
O=C(C1CC2(C1)CCOC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900973	0	41	0.0	-10.92	295.57	4.11	-6.81
CCC1(CC)CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900974	0	45	0.0	-9.35	314.45	6.60	-2.75
O=C(CN1N=CN=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900975	0	31	0.0	-15.19	247.53	1.99	-13.20
CC1(C)[C@@H]2C[C@@H](C(=O)N3[C@H]4CC[C@H](C4)CS3(=O)=O)C[C@@H]21	REAL250004900976	0	43	0.0	-9.46	300.26	6.44	-3.02
CC(C)=CCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900977	0	39	0.0	-9.96	290.97	5.67	-4.29
COC1=CC=NC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900978	0	36	0.0	-15.26	279.65	2.43	-12.83
CC(=O)OCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900979	0	38	0.0	-13.90	295.75	4.67	-9.23
CCCC(CC)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900980	0	44	0.0	-9.44	313.55	6.27	-3.17
O=C(C1C(F)(F)C12CC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900981	0	34	0.0	-11.15	272.67	5.25	-5.90
COCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)OC=C1	REAL250004900982	0	37	0.0	-18.64	287.90	3.83	-14.81
COC1=CN=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004900983	0	36	0.0	-20.54	275.73	2.97	-17.57
O=C(C=CC1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900984	0	34	0.0	-19.42	263.97	5.87	-13.55
O=C(C[C@H]1COC(=O)N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900985	0	35	0.0	-17.13	269.02	0.26	-16.87
CC1=CNC(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004900986	0	39	0.0	-14.58	299.98	3.98	-10.60
CN1N=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1F	REAL250004900987	0	33	0.0	-17.90	263.46	4.08	-13.82
CC1(C)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1(F)F	REAL250004900988	0	36	0.0	-9.75	274.24	4.92	-4.83
O=C(C(F)CC1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900989	0	36	0.0	-20.21	277.74	6.07	-14.14
O=C(C1COC(=O)N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900990	0	32	0.0	-16.20	246.06	-0.42	-16.62
O=C([C@H]1COC(=O)N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900991	0	32	0.0	-30.89	251.10	0.25	-30.64
CCC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004900992	0	42	0.0	-9.03	302.75	6.28	-2.75
CC(=CC1CC1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900993	0	37	0.0	-10.47	281.96	5.49	-4.98
O=C(C1CC2(CC(=O)N2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900994	0	38	0.0	-15.61	286.39	0.76	-14.85
O=C(CCOC1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900995	0	37	0.0	-11.01	283.15	3.74	-7.27
COCN1N=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900996	0	37	0.0	-13.71	283.21	1.37	-12.34
O=C(C=CC1=CC=NC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900997	0	35	0.0	-19.27	280.72	5.48	-13.79
N#C[C@@]1(O)C[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004900998	0	35	0.0	-13.19	271.98	1.18	-12.01
O=C(C1CC2(C1)CCCO2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004900999	0	41	0.0	-12.06	296.89	4.39	-7.67
CCSC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901000	0	36	0.0	-12.55	276.72	4.98	-7.57
O=C(CC1COCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901001	0	38	0.0	-12.36	282.33	2.84	-9.52
CCC1(C)CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004901002	0	42	0.0	-9.60	298.21	5.98	-3.62
CC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(F)F	REAL250004901003	0	35	0.0	-11.20	266.95	4.51	-6.69
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C(C)C=N1	REAL250004901004	0	38	0.0	-12.97	290.34	4.41	-8.56
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NC(C)=N1	REAL250004901005	0	37	0.0	-16.70	287.01	5.14	-11.56
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=NS1	REAL250004901006	0	32	0.0	-17.29	257.53	4.01	-13.28
O=C(C=CC1=CN=CC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901007	0	35	0.0	-20.14	280.57	3.81	-16.33
COC(=O)C(OC)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901008	0	36	0.0	-25.57	280.93	3.79	-21.78
N#CCN1C=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004901009	0	34	0.0	-28.61	277.74	4.72	-23.89
O=C(CC1C[C@@H]2COC[C@H]12)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901010	0	41	0.0	-11.53	298.55	4.21	-7.32
CCN1C=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004901011	0	35	0.0	-24.95	273.42	5.92	-19.03
N#CCN1N=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901012	0	34	0.0	-13.46	270.90	3.41	-10.05
CC(C)CC(F)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901013	0	38	0.0	-20.53	285.43	5.77	-14.76
C=C(Cl)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901014	0	33	0.0	-9.71	268.62	4.76	-4.95
CC(CC1CCC1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901015	0	42	0.0	-18.94	301.48	6.80	-12.14
O=C(CCCC1CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901016	0	42	0.0	-9.69	308.38	6.55	-3.14
C[N@@H+]1CCCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004901017	0	42	1.0	-43.38	290.33	5.93	-37.45
C[N@H+]1CCCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004901017	1	42	1.0	-38.40	286.98	5.37	-33.03
CC(CN1C=CN=C1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901018	0	39	0.0	-12.71	290.11	5.63	-7.08
C=CCC(C)(C)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901019	0	42	0.0	-8.79	299.61	5.91	-2.88
CCC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)OC	REAL250004901020	0	39	0.0	-9.98	285.08	4.27	-5.71
CCC(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CCC1	REAL250004901021	0	45	0.0	-9.27	317.02	6.76	-2.51
O=C(C1CC2CCC(C2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901022	0	43	0.0	-18.66	297.00	6.90	-11.76
CC1(C)C(=O)CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901023	0	38	0.0	-10.25	278.35	4.42	-5.83
CC(C)[C@@H]1C[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901024	0	39	0.0	-10.06	289.93	5.59	-4.47
CCCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)OC=N1	REAL250004901025	0	38	0.0	-19.07	291.61	2.84	-16.23
CC1=CC=C(C)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004901026	0	38	0.0	-17.42	292.25	4.41	-13.01
O=C([C@@H]1CC=CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901027	0	37	0.0	-18.05	272.55	6.08	-11.97
O=C(CC1CC(=O)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901028	0	35	0.0	-12.83	267.77	4.07	-8.76
CCC1=CSC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901029	0	36	0.0	-19.58	285.39	6.13	-13.45
CC(C)C1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004901030	0	42	0.0	-9.55	302.98	6.17	-3.38
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NNC1=O	REAL250004901031	0	35	0.0	-17.48	273.63	2.39	-15.09
O=C(CC1=CN=CN=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901032	0	34	0.0	-13.10	266.90	3.91	-9.19
O=C(C=CC1=CC=CC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901033	0	37	0.0	-19.70	288.29	7.21	-12.49
CC1(F)CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004901034	0	36	0.0	-10.41	266.95	4.89	-5.52
CCSCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901035	0	33	0.0	-11.65	261.84	4.29	-7.36
CN1C=NC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1=O	REAL250004901036	0	35	0.0	-22.85	268.35	4.35	-18.50
C=CCC(CC(C)C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901037	0	45	0.0	-8.08	311.76	6.38	-1.70
CC1CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004901038	0	37	0.0	-12.78	270.73	4.24	-8.54
C#CC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004901039	0	35	0.0	-12.85	282.18	6.16	-6.69
O=C(C1CC2(CC2F)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901040	0	37	0.0	-11.66	279.49	5.77	-5.89
O=C(C[C@@H]1CC=CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901041	0	40	0.0	-9.80	289.19	6.09	-3.71
CC1=CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004901042	0	40	0.0	-18.57	292.91	6.65	-11.92
CC[C@H](CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C(C)C	REAL250004901043	0	44	0.0	-9.46	304.33	5.81	-3.65
CC1=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)SC=C1	REAL250004901044	0	36	0.0	-12.12	286.64	5.59	-6.53
O=C(CC12CC(C1)C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901045	0	37	0.0	-10.04	271.00	5.62	-4.42
CCC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)N1C=NC=N1	REAL250004901046	0	38	0.0	-11.29	285.46	6.05	-5.24
O=C(C=CC1CCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901047	0	38	0.0	-21.09	288.29	4.59	-16.50
CCC=CC=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901048	0	37	0.0	-19.23	288.24	6.48	-12.75
O=C(CC1CC=CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901049	0	37	0.0	-9.89	272.99	5.45	-4.44
O=C(CCCCCF)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901050	0	38	0.0	-11.11	288.29	5.38	-5.73
CCN1N=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1C	REAL250004901051	0	38	0.0	-17.20	290.06	3.89	-13.31
O=C(C1CC(=O)CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901052	0	33	0.0	-12.96	252.20	2.54	-10.42
CC1=NN=NN1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901053	0	34	0.0	-19.84	268.19	2.23	-17.61
CN1N=NC=C1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901054	0	35	0.0	-16.22	271.71	2.20	-14.02
O=C(N1[C@H]2CC[C@H](C2)CS1(=O)=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004901055	0	34	0.0	-12.05	259.49	4.93	-7.12
O=C(C1=NC=C(F)C=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901056	0	31	0.0	-20.13	252.77	3.76	-16.37
CC1=NN(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004901057	0	34	0.0	-15.60	269.52	1.86	-13.74
CCN1N=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1C	REAL250004901058	0	39	0.0	-20.93	298.43	5.46	-15.47
O=C(CC1CC2CC2C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901059	0	40	0.0	-9.69	289.09	6.22	-3.47
CCCN1C=CC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901060	0	40	0.0	-12.96	297.79	6.11	-6.85
O=C(C1=CCCOC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901061	0	35	0.0	-11.94	263.80	2.83	-9.11
O=C(CC1CC2(CCC2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901062	0	43	0.0	-9.67	313.92	6.84	-2.83
CN1C=C(OCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004901063	0	37	0.0	-15.91	291.01	3.58	-12.33
O=C(C=CC1=CC=NC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901064	0	36	0.0	-21.73	283.38	5.44	-16.29
O=C(C1COC(=O)O1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901065	0	31	0.0	-15.45	241.65	3.41	-12.04
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CCOC1	REAL250004901066	0	40	0.0	-10.28	284.72	3.46	-6.82
O=C([C@@H]1CC[C@@H]2C[C@@H]21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901067	0	37	0.0	-8.65	264.83	5.26	-3.39
CC1=CC=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004901068	0	35	0.0	-18.95	270.00	5.46	-13.49
CC1CCOC1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901069	0	40	0.0	-11.88	293.95	4.55	-7.33
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NN1C	REAL250004901070	0	36	0.0	-20.94	276.32	4.63	-16.31
C=C1CC2(C1)CC(C(=O)N1[C@H]3CC[C@H](C3)CS1(=O)=O)C2	REAL250004901071	0	41	0.0	-9.52	302.64	6.69	-2.83
O=C(CC12CCC(CC1)C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901072	0	43	0.0	-9.22	299.07	6.47	-2.75
CCCOCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901073	0	42	0.0	-11.16	315.73	4.52	-6.64
CO[C@@H]1C[C@@]2(C(=O)N3[C@H]4CC[C@H](C4)CS3(=O)=O)C[C@@H]12	REAL250004901074	0	38	0.0	-12.77	286.09	3.82	-8.95
CC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCCO1	REAL250004901075	0	40	0.0	-11.09	284.68	4.61	-6.48
O=C(C1C2C3CC1C(=O)C32)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901076	0	37	0.0	-30.72	277.96	5.64	-25.08
O=C(CC1CC2(CC2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901077	0	40	0.0	-9.83	297.43	6.38	-3.45
CC1=NN(C)C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004901078	0	39	0.0	-15.01	299.42	3.99	-11.02
CCC(C)CC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901079	0	44	0.0	-9.41	304.64	6.41	-3.00
CC1(C)CC2(CC2C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004901080	0	43	0.0	-9.82	313.83	6.64	-3.18
O=C(C1CCCC12CCC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901081	0	43	0.0	-9.05	301.50	6.17	-2.88
O=C([C@@H]1CC1(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901082	0	30	0.0	-18.71	242.36	4.60	-14.11
O=C([C@H]1CC1(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901083	0	30	0.0	-23.04	240.84	4.58	-18.46
CC12CC(CC(=O)N3[C@H]4CC[C@H](C4)CS3(=O)=O)(C1)CO2	REAL250004901084	0	41	0.0	-12.00	300.27	4.07	-7.93
C[C@@H]1C[C@@]2(C(=O)N3[C@H]4CC[C@H](C4)CS3(=O)=O)C[C@@H]12	REAL250004901085	0	37	0.0	-10.23	273.68	5.48	-4.75
O=C([C@@H]1CCC(=O)O1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901086	0	33	0.0	-32.01	255.39	4.51	-27.50
O=C(C(F)C1CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901087	0	36	0.0	-17.99	270.06	5.74	-12.25
O=C(C(F)C1CCOC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901088	0	37	0.0	-23.63	275.97	3.70	-19.93
O=C(C1CC2(CCC2)CO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901089	0	41	0.0	-12.14	296.31	5.27	-6.87
O=C(N1[C@H]2CC[C@H](C2)CS1(=O)=O)C12CC(C1)OC2	REAL250004901090	0	35	0.0	-12.09	251.83	2.73	-9.36
COC1=CN=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004901091	0	35	0.0	-17.45	274.13	2.66	-14.79
C[C@H]1C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)[C@H]1C	REAL250004901092	0	36	0.0	-10.52	263.55	4.89	-5.63
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901093	0	36	0.0	-12.27	281.55	5.13	-7.14
C[C@@H]1OCC[C@@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901094	0	37	0.0	-11.35	260.00	2.97	-8.38
O=C(C1CCCCC(=O)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901095	0	41	0.0	-13.87	288.09	5.18	-8.69
COC1(C#N)CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004901096	0	38	0.0	-11.68	291.41	3.35	-8.33
O=C(C1CCC2(CCC2)O1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901097	0	41	0.0	-12.74	297.03	5.55	-7.19
CC1CCCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004901098	0	45	0.0	-18.21	312.74	7.11	-11.10
O=C(C1=CC=C2CCC2=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901099	0	37	0.0	-13.01	282.57	6.29	-6.72
O=C([C@@H]1C[C@@H]1C(F)F)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901100	0	33	0.0	-13.47	251.67	4.49	-8.98
CC(C)(C#N)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901101	0	39	0.0	-13.01	293.22	5.00	-8.01
O=C(CC1CCC(=O)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901102	0	38	0.0	-13.02	283.31	4.65	-8.37
O=C(C1CC(C2CCC2)C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901103	0	43	0.0	-9.52	310.23	7.01	-2.51
CC(C)(F)CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901104	0	38	0.0	-11.52	282.75	5.00	-6.52
CCC1=C(C)C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NO1	REAL250004901105	0	38	0.0	-16.44	290.64	5.78	-10.66
O=C(CN1C=NC=N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901106	0	32	0.0	-17.83	252.54	4.68	-13.15
COCC(C)(O)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901107	0	40	0.0	-11.75	294.07	1.73	-10.02
CCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=CS1	REAL250004901108	0	36	0.0	-11.11	286.25	5.43	-5.68
C[NH+](C)[C@H]1C[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004901109	0	42	1.0	-38.95	299.94	5.41	-33.54
C#CCOCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901110	0	32	0.0	-14.35	257.67	3.82	-10.53
C#C[C@H]1C[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901111	0	32	0.0	-11.95	251.05	4.82	-7.13
O=C([C@H]1CC(=O)N1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901112	0	31	0.0	-14.56	240.25	-0.82	-15.38
O=C([C@@H]1NC(=O)[C@H]2CC[C@H]21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901113	0	38	0.0	-14.43	280.63	1.90	-12.53
O=C(C1=COC(Cl)=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901114	0	30	0.0	-21.99	251.17	4.36	-17.63
O=C(C1C2C3CC1CC32)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901115	0	38	0.0	-20.17	274.16	6.47	-13.70
O=C(C=CC1CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004901116	0	37	0.0	-18.81	280.21	6.43	-12.38
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CN1C	REAL250004901117	0	37	0.0	-21.98	280.17	5.81	-16.17
CC1=NC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004901118	0	32	0.0	-18.66	252.46	1.57	-17.09
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1=CC=CO1	REAL250004901119	0	29	-1.0	-59.50	276.22	1.21	-58.29
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1CC1	REAL250004901120	0	29	-1.0	-56.50	266.69	1.70	-54.80
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901121	0	34	-1.0	-54.52	294.40	2.29	-52.23
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901122	0	37	-1.0	-54.72	320.67	3.24	-51.48
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1=COC=C1	REAL250004901123	0	29	-1.0	-59.34	276.54	1.20	-58.14
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1CCC1	REAL250004901124	0	32	-1.0	-56.40	282.92	2.20	-54.20
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1CCCC1	REAL250004901125	0	35	-1.0	-56.44	299.25	2.79	-53.65
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901126	0	37	-1.0	-53.47	309.37	2.81	-50.66
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901127	0	32	-1.0	-57.10	290.75	1.26	-55.84
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901128	0	32	-1.0	-57.23	285.67	2.23	-55.00
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901129	0	37	-1.0	-54.91	316.73	2.98	-51.93
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901130	0	32	-1.0	-56.80	297.68	1.93	-54.87
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901131	0	35	-1.0	-56.26	311.34	0.75	-55.51
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901132	0	35	-1.0	-57.82	310.97	1.96	-55.86
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901133	0	32	-1.0	-57.02	288.05	2.37	-54.65
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901134	0	37	-1.0	-54.77	310.98	3.45	-51.32
CSCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901135	0	29	-1.0	-55.61	279.23	1.35	-54.26
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901136	0	34	-1.0	-55.48	294.84	2.22	-53.26
CSCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901137	0	32	-1.0	-52.64	300.90	2.16	-50.48
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901138	0	34	-1.0	-55.85	296.60	2.11	-53.74
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901139	0	31	-1.0	-54.96	276.72	1.58	-53.38
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901140	0	34	-1.0	-54.84	299.17	2.46	-52.38
CCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901141	0	31	-1.0	-54.60	277.67	1.68	-52.92
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901142	0	32	-1.0	-55.23	287.12	2.45	-52.78
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901143	0	32	-1.0	-57.32	289.11	1.00	-56.32
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901144	0	32	-1.0	-57.32	289.11	1.00	-56.32
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901145	0	35	-1.0	-57.41	311.02	2.00	-55.41
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901146	0	35	-1.0	-56.94	312.24	2.06	-54.88
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901147	0	35	-1.0	-57.67	305.78	1.68	-55.99
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901148	0	37	-1.0	-56.66	310.83	2.60	-54.06
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901149	0	35	-1.0	-56.88	308.98	1.55	-55.33
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901150	0	35	-1.0	-58.15	307.18	3.09	-55.06
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1=COC=N1	REAL250004901151	0	28	-1.0	-60.75	271.05	-2.28	-63.03
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901152	0	35	-1.0	-52.92	309.55	0.68	-52.24
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901153	0	33	-1.0	-57.24	303.65	1.84	-55.40
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901154	0	32	-1.0	-54.40	290.48	2.24	-52.16
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901155	0	35	-1.0	-54.85	309.27	3.25	-51.60
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901156	0	37	-1.0	-55.03	310.74	2.78	-52.25
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901157	0	35	-1.0	-58.61	302.62	1.45	-57.16
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901158	0	37	-1.0	-55.70	316.34	2.97	-52.73
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1CC=CC1	REAL250004901159	0	33	-1.0	-55.68	291.70	2.69	-52.99
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901160	0	35	-1.0	-55.71	304.07	2.98	-52.73
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901161	0	32	-1.0	-57.25	290.85	2.28	-54.97
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)CC1	REAL250004901162	0	35	-1.0	-58.33	309.22	2.89	-55.44
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1=COCC1	REAL250004901163	0	31	-1.0	-57.42	283.92	0.78	-56.64
CC(C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1CC1	REAL250004901164	0	35	-1.0	-56.04	306.03	3.01	-53.03
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901165	0	35	-1.0	-52.79	311.70	0.96	-51.83
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)CCC1	REAL250004901166	0	35	-1.0	-57.45	301.52	2.72	-54.73
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901167	0	35	-1.0	-54.70	311.98	3.03	-51.67
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1=CCCC1	REAL250004901168	0	33	-1.0	-59.08	294.20	2.79	-56.29
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901169	0	33	-1.0	-58.90	295.33	2.92	-55.98
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901170	0	32	-1.0	-58.27	286.60	2.28	-55.99
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)C1	REAL250004901171	0	35	-1.0	-56.35	302.63	2.80	-53.55
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)CC1	REAL250004901172	0	32	-1.0	-57.13	286.39	2.37	-54.76
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901173	0	30	-1.0	-56.20	291.83	1.83	-54.37
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901174	0	35	-1.0	-56.51	303.29	2.91	-53.60
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901175	0	35	-1.0	-56.51	303.30	2.90	-53.61
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)COC1	REAL250004901176	0	33	-1.0	-52.36	293.40	0.05	-52.31
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901177	0	32	-1.0	-52.67	294.85	-1.40	-54.07
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901178	0	33	-1.0	-56.18	304.95	2.98	-53.20
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)CC1	REAL250004901179	0	35	-1.0	-55.15	307.11	2.95	-52.20
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901180	0	37	-1.0	-54.72	312.63	2.95	-51.77
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901181	0	32	-1.0	-57.00	288.07	2.37	-54.63
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901182	0	34	-1.0	-55.02	303.44	2.22	-52.80
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901183	0	32	-1.0	-57.05	288.06	2.37	-54.68
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CCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901185	0	28	-1.0	-54.41	256.17	0.92	-53.49
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901186	0	35	-1.0	-58.66	307.57	2.98	-55.68
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901187	0	35	-1.0	-57.20	309.47	3.14	-54.06
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901188	0	35	-1.0	-56.97	307.34	2.99	-53.98
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901189	0	35	-1.0	-55.49	305.36	2.51	-52.98
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901190	0	35	-1.0	-56.60	304.01	3.13	-53.47
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CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901192	0	35	-1.0	-55.52	308.48	3.13	-52.39
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)CC1F	REAL250004901194	0	32	-1.0	-52.19	292.59	2.45	-49.74
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1(F)CC1	REAL250004901195	0	29	-1.0	-54.71	273.35	1.75	-52.96
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)CC1	REAL250004901196	0	33	-1.0	-56.64	298.87	0.60	-56.04
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CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901198	0	35	-1.0	-57.02	312.35	3.06	-53.96
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901199	0	31	-1.0	-49.93	282.51	1.69	-48.24
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901200	0	33	-1.0	-57.99	303.11	0.56	-57.43
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O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1CCC1F	REAL250004901202	0	32	-1.0	-54.98	289.54	2.29	-52.69
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CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901204	0	34	-1.0	-50.34	301.60	2.20	-48.14
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N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901206	0	30	-1.0	-63.47	283.65	2.00	-61.47
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901207	0	35	-1.0	-54.57	312.09	2.91	-51.66
CC(C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)=C1CC1	REAL250004901208	0	33	-1.0	-58.84	301.06	3.24	-55.60
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CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901210	0	31	-1.0	-53.41	284.14	1.73	-51.68
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901211	0	32	-1.0	-55.79	293.85	-2.25	-58.04
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C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901214	0	32	-1.0	-57.00	288.07	2.37	-54.63
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901215	0	32	-1.0	-55.90	300.70	2.24	-53.66
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901216	0	32	-1.0	-57.27	289.13	0.99	-56.28
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)[C@H]1C	REAL250004901217	0	35	-1.0	-58.04	307.56	3.02	-55.02
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901218	0	31	-1.0	-58.96	296.53	1.80	-57.16
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004901219	0	31	-1.0	-58.18	289.55	2.86	-55.32
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CC(C)CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901223	0	33	-1.0	-51.13	292.88	2.52	-48.61
CCCCCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901224	0	36	-1.0	-51.29	319.17	3.48	-47.81
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CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901228	0	36	-1.0	-50.07	307.87	3.04	-47.03
CCOCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901229	0	31	-1.0	-53.68	289.25	1.49	-52.19
CC(C)=CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901230	0	31	-1.0	-53.79	284.37	2.45	-51.34
CC(C)CCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901231	0	36	-1.0	-51.53	315.23	3.21	-48.32
CSC(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C21	REAL250004901232	0	31	-1.0	-53.30	296.28	2.15	-51.15
COCCCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901233	0	34	-1.0	-52.82	309.84	0.98	-51.84
CCOC(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901234	0	34	-1.0	-54.32	309.47	2.19	-52.13
CC1CC1C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901235	0	31	-1.0	-53.53	286.57	2.60	-50.93
CCC(CC)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901236	0	36	-1.0	-50.95	309.20	3.72	-47.23
CSCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901237	0	28	-1.0	-52.26	277.73	1.58	-50.68
CCC(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901238	0	33	-1.0	-52.02	293.34	2.45	-49.57
CSCCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901239	0	31	-1.0	-49.35	299.41	2.39	-46.96
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C21	REAL250004901240	0	33	-1.0	-52.20	295.10	2.34	-49.86
CC(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C21	REAL250004901241	0	30	-1.0	-51.44	275.22	1.81	-49.63
CCCCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901242	0	33	-1.0	-51.40	297.67	2.69	-48.71
CCCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901243	0	30	-1.0	-51.20	276.17	1.91	-49.29
O=C(CC1CC1)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901244	0	31	-1.0	-51.86	285.61	2.69	-49.17
COC(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901245	0	31	-1.0	-53.81	287.62	1.24	-52.57
COC(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901246	0	31	-1.0	-53.81	287.62	1.24	-52.57
CC(C)OCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901247	0	34	-1.0	-53.99	309.52	2.23	-51.76
CCCOCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901248	0	34	-1.0	-53.63	310.75	2.30	-51.33
CCC(OC)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901249	0	34	-1.0	-54.12	304.28	1.92	-52.20
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901250	0	36	-1.0	-53.06	309.33	2.83	-50.23
COC(C)CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901251	0	34	-1.0	-53.49	307.49	1.77	-51.72
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901252	0	34	-1.0	-54.55	305.68	3.33	-51.22
O=C([N-]S(=O)(=O)C1=COC2=CC=CC=C12)C1=COC=N1	REAL250004901253	0	27	-1.0	-57.51	269.56	-2.05	-59.56
COCC(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901254	0	34	-1.0	-49.63	308.06	0.91	-48.72
C=CCOCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901255	0	32	-1.0	-53.90	302.15	2.07	-51.83
C=CCCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901256	0	31	-1.0	-51.00	288.98	2.47	-48.53
O=C(CCC1CC1)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901257	0	34	-1.0	-51.47	307.79	3.48	-47.99
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C21	REAL250004901258	0	36	-1.0	-51.56	309.25	3.01	-48.55
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901259	0	34	-1.0	-55.00	301.12	1.68	-53.32
CCCC(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901260	0	36	-1.0	-52.21	314.84	3.20	-49.01
O=C([N-]S(=O)(=O)C1=COC2=CC=CC=C12)C1CC=CC1	REAL250004901261	0	32	-1.0	-51.82	290.20	2.94	-48.88
O=C(CC1CCC1)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901262	0	34	-1.0	-52.24	302.57	3.21	-49.03
CCC=CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901263	0	31	-1.0	-53.82	289.35	2.52	-51.30
CCC1(C(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)CC1	REAL250004901264	0	34	-1.0	-54.59	307.42	3.11	-51.48
O=C([N-]S(=O)(=O)C1=COC2=CC=CC=C12)C1=COCC1	REAL250004901265	0	30	-1.0	-53.82	282.43	1.02	-52.80
CC(C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C21)C1CC1	REAL250004901266	0	34	-1.0	-52.61	304.52	3.25	-49.36
CCOCCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901267	0	34	-1.0	-49.46	310.20	1.19	-48.27
CC1(C(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)CCC1	REAL250004901268	0	34	-1.0	-53.74	300.04	2.95	-50.79
C=CCCCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901269	0	34	-1.0	-51.39	310.48	3.26	-48.13
O=C([N-]S(=O)(=O)C1=COC2=CC=CC=C12)C1=CCCC1	REAL250004901270	0	32	-1.0	-55.55	292.72	3.03	-52.52
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901271	0	32	-1.0	-55.46	293.85	3.15	-52.31
CC=C(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901272	0	31	-1.0	-54.70	285.10	2.52	-52.18
CC1CC(C(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)C1	REAL250004901273	0	34	-1.0	-52.85	301.14	3.03	-49.82
CC1(C(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)CC1	REAL250004901274	0	31	-1.0	-53.40	284.89	2.60	-50.80
CSC=CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901275	0	29	-1.0	-52.80	290.33	2.06	-50.74
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C21	REAL250004901276	0	34	-1.0	-53.07	301.79	3.14	-49.93
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C21	REAL250004901277	0	34	-1.0	-53.06	301.79	3.14	-49.92
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CCC(C)=CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901290	0	34	-1.0	-53.51	305.84	3.22	-50.29
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COC1(C(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)CC1	REAL250004901298	0	32	-1.0	-51.79	295.52	1.11	-50.68
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CC(C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12)=C1CC1	REAL250004901310	0	32	-1.0	-55.27	299.57	3.47	-51.80
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NC(=O)CCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250004901313	0	31	-1.0	-52.57	292.35	-2.02	-54.59
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CC(C)CC(=O)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901324	0	38	0.0	-13.15	312.89	5.29	-7.86
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CCCCC(=O)N1CC(C2=CC=C(F)C=C2)CS1(=O)=O	REAL250004901331	0	38	0.0	-13.38	317.65	5.49	-7.89
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CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004901343	0	31	-1.0	-51.65	295.99	2.01	-49.64
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004901344	0	32	-1.0	-53.55	279.02	-0.66	-54.21
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901345	0	31	-1.0	-56.56	292.48	2.00	-54.56
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004901346	0	32	-1.0	-57.07	299.09	1.80	-55.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004901347	0	29	-1.0	-54.34	283.07	2.08	-52.26
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004901348	0	31	-1.0	-52.22	291.02	2.35	-49.87
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004901349	0	37	-1.0	-52.81	303.42	2.61	-50.20
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C(C)S1	REAL250004901350	0	31	-1.0	-55.95	292.35	2.18	-53.77
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=C1	REAL250004901351	0	34	-1.0	-54.10	306.02	2.96	-51.14
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=C1F	REAL250004901352	0	31	-1.0	-54.21	288.93	2.41	-51.80
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=N1	REAL250004901353	0	31	-1.0	-51.17	288.30	-1.55	-52.72
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004901354	0	35	-1.0	-55.22	290.49	2.14	-53.08
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004901355	0	28	-1.0	-56.53	273.73	2.25	-54.28
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004901356	0	28	-1.0	-51.17	268.63	1.76	-49.41
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004901357	0	28	-1.0	-51.43	278.95	2.22	-49.21
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004901358	0	27	-1.0	-53.81	256.18	-0.05	-53.86
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004901359	0	28	-1.0	-51.97	273.80	1.44	-50.53
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004901360	0	25	-1.0	-56.56	243.62	-0.37	-56.93
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)SC=C1	REAL250004901361	0	28	-1.0	-55.33	270.33	1.30	-54.03
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)S1	REAL250004901362	0	28	-1.0	-55.64	274.23	1.45	-54.19
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004901363	0	28	-1.0	-54.16	278.97	2.20	-51.96
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004901364	0	29	-1.0	-55.98	276.15	1.02	-54.96
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=C1	REAL250004901365	0	32	-1.0	-55.54	291.64	1.01	-54.53
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004901366	0	28	-1.0	-60.58	265.76	1.82	-58.76
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004901367	0	28	-1.0	-57.20	262.24	1.69	-55.51
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004901368	0	34	-1.0	-52.85	306.01	3.09	-49.76
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004901369	0	34	-1.0	-53.91	286.77	1.84	-52.07
CCCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901370	0	33	-1.0	-51.84	288.06	1.67	-50.17
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004901371	0	25	-1.0	-56.19	253.21	0.53	-55.66
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=CO1	REAL250004901372	0	28	-1.0	-56.32	262.78	0.38	-55.94
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004901373	0	32	-1.0	-54.13	278.93	1.88	-52.25
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004901374	0	25	-1.0	-56.27	243.94	-0.37	-56.64
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901375	0	32	-1.0	-59.02	291.72	0.99	-58.03
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004901376	0	29	-1.0	-50.71	283.03	2.09	-48.62
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004901377	0	31	-1.0	-53.65	268.96	1.18	-52.47
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901378	0	31	-1.0	-56.07	277.25	2.41	-53.66
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901379	0	34	-1.0	-56.53	298.63	3.07	-53.46
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=CC(C)=C1	REAL250004901380	0	34	-1.0	-57.97	304.01	3.06	-54.91
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004901381	0	37	-1.0	-51.94	310.18	2.75	-49.19
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004901382	0	28	-1.0	-54.71	268.65	1.76	-52.95
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004901383	0	31	-1.0	-50.80	291.02	2.35	-48.45
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004901384	0	25	-1.0	-54.92	252.39	0.66	-54.26
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004901385	0	33	-1.0	-50.66	276.76	1.23	-49.43
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=NN1C	REAL250004901386	0	31	-1.0	-57.00	281.99	-0.15	-57.15
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901387	0	34	-1.0	-50.04	307.22	0.12	-49.92
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004901388	0	30	-1.0	-60.92	278.64	0.44	-60.48
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=C1	REAL250004901389	0	34	-1.0	-56.86	305.12	3.14	-53.72
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C(C)=C1	REAL250004901390	0	34	-1.0	-56.06	298.63	3.08	-52.98
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004901391	0	31	-1.0	-55.95	289.00	2.36	-53.59
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901392	0	31	-1.0	-57.86	283.64	2.36	-55.50
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=C1C	REAL250004901393	0	34	-1.0	-58.49	300.60	2.90	-55.59
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004901394	0	40	-1.0	-51.92	325.76	3.30	-48.62
CC(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901395	0	33	-1.0	-51.96	284.13	1.40	-50.56
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=N1	REAL250004901396	0	28	-1.0	-55.43	265.61	-0.59	-56.02
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004901397	0	32	-1.0	-52.96	277.58	1.78	-51.18
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C(C)O1	REAL250004901398	0	31	-1.0	-56.49	284.88	1.22	-55.27
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901399	0	34	-1.0	-53.79	300.35	2.82	-50.97
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004901400	0	31	-1.0	-61.07	287.75	0.94	-60.13
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004901401	0	26	-1.0	-54.62	267.44	0.41	-54.21
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901402	0	29	-1.0	-56.55	265.27	1.58	-54.97
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901403	0	29	-1.0	-48.27	273.06	-3.56	-51.83
CSC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901404	0	28	-1.0	-54.20	265.18	0.34	-53.86
CCSCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901405	0	31	-1.0	-49.99	289.76	1.46	-48.53
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004901406	0	31	-1.0	-57.15	287.02	1.24	-55.91
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004901407	0	31	-1.0	-51.15	287.03	0.47	-50.68
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=NN1C	REAL250004901408	0	34	-1.0	-57.62	304.31	0.58	-57.04
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901409	0	31	-1.0	-50.34	285.71	-0.66	-51.00
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004901410	0	35	-1.0	-54.08	302.51	0.39	-53.69
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004901411	0	30	-1.0	-53.27	268.69	-1.26	-54.53
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004901412	0	30	-1.0	-50.47	277.68	1.02	-49.45
COCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901413	0	31	-1.0	-53.40	278.73	-0.82	-54.22
CCOC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901414	0	31	-1.0	-54.85	278.37	0.38	-54.47
CCOCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901415	0	34	-1.0	-53.26	300.59	0.14	-53.12
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901416	0	34	-1.0	-50.34	299.36	0.12	-50.22
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901417	0	32	-1.0	-56.78	294.08	-0.66	-57.44
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901418	0	29	-1.0	-61.12	266.55	0.20	-60.92
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004901419	0	28	-1.0	-46.67	279.18	0.91	-45.76
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004901420	0	32	-1.0	-53.23	296.98	0.43	-52.80
CN1C=CN=C1S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004901421	0	32	-1.0	-55.09	290.85	1.23	-53.86
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=C1	REAL250004901422	0	31	-1.0	-57.30	283.64	2.37	-54.93
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004901423	0	34	-1.0	-52.79	287.43	1.99	-50.80
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1C	REAL250004901424	0	34	-1.0	-56.67	294.07	2.95	-53.72
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004901425	0	28	-1.0	-51.70	273.56	1.27	-50.43
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901426	0	39	-1.0	-51.93	321.35	3.44	-48.49
CCC(CC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901427	0	33	-1.0	-51.90	278.35	1.88	-50.02
CCCCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901428	0	36	-1.0	-51.53	309.56	2.45	-49.08
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901429	0	31	-1.0	-58.90	284.37	-2.34	-61.24
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004901430	0	32	-1.0	-58.14	279.67	0.41	-57.73
COCCSCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901431	0	32	-1.0	-51.43	301.77	-0.26	-51.69
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901432	0	32	-1.0	-52.20	290.69	-0.02	-52.22
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901433	0	29	-1.0	-48.08	267.58	0.39	-47.69
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901434	0	32	-1.0	-48.06	286.35	1.09	-46.97
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901435	0	31	-1.0	-50.43	282.79	-2.15	-52.58
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004901436	0	28	-1.0	-57.19	265.53	0.45	-56.74
C=CCSCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901437	0	29	-1.0	-52.66	280.90	1.23	-51.43
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)OC=C1	REAL250004901438	0	28	-1.0	-57.51	262.54	0.27	-57.24
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C(C)O1	REAL250004901439	0	34	-1.0	-59.10	308.93	1.86	-57.24
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)N1C	REAL250004901440	0	32	-1.0	-57.18	284.56	2.05	-55.13
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004901441	0	32	-1.0	-58.01	299.19	-0.49	-58.50
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901442	0	31	-1.0	-53.26	283.64	2.47	-50.79
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004901443	0	32	-1.0	-51.39	296.42	-0.03	-51.42
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C(C)N1C	REAL250004901444	0	35	-1.0	-62.95	305.59	2.22	-60.73
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004901445	0	31	-1.0	-52.23	285.73	1.24	-50.99
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004901446	0	31	-1.0	-51.78	296.24	2.18	-49.60
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901447	0	30	-1.0	-51.46	283.34	0.43	-51.03
CN1C=CN=C1S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004901448	0	35	-1.0	-54.86	303.09	1.74	-53.12
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901449	0	34	-1.0	-51.78	305.35	-1.46	-53.24
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004901450	0	31	-1.0	-52.29	285.96	0.30	-51.99
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901451	0	31	-1.0	-59.86	280.60	-0.61	-60.47
CC(C)SCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901452	0	31	-1.0	-53.32	286.37	1.29	-52.03
CCCCSCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901453	0	34	-1.0	-52.42	311.09	2.24	-50.18
CSCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901454	0	28	-1.0	-49.68	268.30	0.58	-49.10
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004901455	0	34	-1.0	-53.66	302.96	1.78	-51.88
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901456	0	33	-1.0	-53.13	300.71	1.09	-52.04
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901457	0	33	-1.0	-52.80	304.82	1.18	-51.62
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004901458	0	25	-1.0	-49.94	267.09	1.15	-48.79
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)S1	REAL250004901459	0	31	-1.0	-55.57	295.70	2.24	-53.33
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901460	0	32	-1.0	-62.43	288.53	2.30	-60.13
CCCCCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901461	0	39	-1.0	-51.50	331.05	3.23	-48.27
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901462	0	34	-1.0	-50.41	304.55	-0.12	-50.53
CCCSCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901463	0	31	-1.0	-52.77	289.59	1.46	-51.31
CC(=CC(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1CC1	REAL250004901464	0	32	-1.0	-54.66	282.20	2.05	-52.61
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=CC=N1	REAL250004901465	0	31	-1.0	-53.63	289.60	-1.60	-55.23
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004901466	0	30	-1.0	-65.07	285.76	-3.81	-68.88
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004901467	0	36	-1.0	-55.11	309.08	3.38	-51.73
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004901468	0	32	-1.0	-55.84	279.31	1.91	-53.93
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901469	0	31	-1.0	-51.87	283.11	0.42	-51.45
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=N1	REAL250004901470	0	34	-1.0	-54.94	308.83	0.87	-54.07
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901471	0	34	-1.0	-55.10	299.46	1.22	-53.88
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901472	0	37	-1.0	-55.18	319.97	1.86	-53.32
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901473	0	34	-1.0	-53.94	296.08	2.20	-51.74
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)S1	REAL250004901474	0	31	-1.0	-53.58	296.72	2.19	-51.39
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)SC=C1	REAL250004901475	0	31	-1.0	-55.73	290.81	2.02	-53.71
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004901476	0	27	-1.0	-66.74	265.10	-3.62	-70.36
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901477	0	35	-1.0	-55.41	310.04	1.95	-53.46
CC(CC(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1CC1	REAL250004901478	0	34	-1.0	-52.25	292.48	2.12	-50.13
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901479	0	40	-1.0	-53.41	321.42	3.04	-50.37
CC(C)OCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901480	0	31	-1.0	-54.57	278.41	0.43	-54.14
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004901481	0	38	-1.0	-52.46	322.91	3.56	-48.90
C=CCCOCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901482	0	32	-1.0	-53.76	292.45	1.05	-52.71
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C(=O)N1	REAL250004901483	0	31	-1.0	-71.67	285.40	-0.43	-72.10
COCCOCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901484	0	35	-1.0	-51.95	312.72	-1.36	-53.31
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004901485	0	29	-1.0	-50.25	265.14	-3.11	-53.36
CCCOCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901486	0	31	-1.0	-54.11	279.64	0.49	-53.62
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901487	0	37	-1.0	-54.60	321.36	1.95	-52.65
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901488	0	37	-1.0	-53.83	318.70	1.78	-52.05
COCCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901489	0	34	-1.0	-51.35	300.23	-0.04	-51.39
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901490	0	35	-1.0	-54.63	312.68	1.73	-52.90
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)S1	REAL250004901491	0	27	-1.0	-54.32	270.33	-0.53	-54.85
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004901492	0	28	-1.0	-58.13	279.93	0.02	-58.11
CCC(OC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901493	0	31	-1.0	-54.62	273.16	0.11	-54.51
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004901494	0	28	-1.0	-50.75	260.98	-0.17	-50.92
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004901495	0	28	-1.0	-50.98	269.19	1.41	-49.57
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=N1	REAL250004901496	0	31	-1.0	-55.78	286.40	0.12	-55.66
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901497	0	34	-1.0	-52.11	304.93	1.27	-50.84
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901498	0	34	-1.0	-54.29	306.02	2.95	-51.34
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901499	0	33	-1.0	-53.55	278.22	1.02	-52.53
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004901500	0	37	-1.0	-53.65	297.54	2.25	-51.40
COC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901501	0	31	-1.0	-53.51	276.38	-0.04	-53.55
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004901502	0	35	-1.0	-52.49	291.62	-0.17	-52.66
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004901503	0	40	-1.0	-52.92	325.28	3.18	-49.74
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901504	0	36	-1.0	-51.69	301.51	2.13	-49.56
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901505	0	39	-1.0	-51.85	318.88	2.66	-49.19
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901506	0	31	-1.0	-60.80	287.15	2.48	-58.32
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004901507	0	32	-1.0	-51.26	276.76	-0.51	-51.77
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004901508	0	24	-1.0	-58.98	246.91	-1.46	-60.44
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004901509	0	38	-1.0	-54.41	309.42	2.86	-51.55
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901510	0	31	-1.0	-55.03	274.58	1.53	-53.50
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004901511	0	34	-1.0	-59.48	308.50	1.06	-58.42
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)N=CO1	REAL250004901512	0	27	-1.0	-57.93	258.03	-3.01	-60.94
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004901513	0	34	-1.0	-54.54	286.78	1.69	-52.85
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004901514	0	31	-1.0	-74.51	284.16	0.86	-73.65
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004901515	0	24	-1.0	-58.15	239.48	-3.90	-62.05
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901516	0	32	-1.0	-54.56	295.19	-2.93	-57.49
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004901517	0	35	-1.0	-54.20	301.71	2.42	-51.78
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004901518	0	39	-1.0	-52.14	321.79	2.58	-49.56
CCC(CC(=O)[N-]S(=O)(=O)C1=NC=CN1C)C(C)C	REAL250004901519	0	39	-1.0	-52.90	311.11	2.32	-50.58
COCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901520	0	31	-1.0	-50.10	276.96	-0.90	-51.00
C=CCOCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901521	0	29	-1.0	-54.08	271.04	0.26	-53.82
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=CC=C1F	REAL250004901522	0	31	-1.0	-51.77	288.92	2.39	-49.38
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004901523	0	36	-1.0	-54.43	311.63	0.84	-53.59
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901524	0	31	-1.0	-56.22	284.58	-0.03	-56.25
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=N1	REAL250004901525	0	31	-1.0	-56.26	287.95	0.24	-56.02
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=N1	REAL250004901526	0	30	-1.0	-48.77	284.24	-3.63	-52.40
CCCCOCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901527	0	34	-1.0	-53.97	301.14	1.27	-52.70
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004901528	0	35	-1.0	-51.43	294.48	0.22	-51.21
CSCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901529	0	31	-1.0	-50.13	286.72	1.14	-48.99
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004901530	0	32	-1.0	-55.54	289.66	2.84	-52.70
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004901532	0	31	-1.0	-52.22	277.71	1.63	-50.59
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)N=CO1	REAL250004901533	0	33	-1.0	-58.95	297.93	-1.63	-60.58
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901534	0	33	-1.0	-51.99	278.15	1.20	-50.79
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004901535	0	32	-1.0	-51.08	287.36	1.49	-49.59
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004901536	0	34	-1.0	-63.08	305.06	0.75	-62.33
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004901537	0	40	-1.0	-52.74	324.24	3.22	-49.52
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C(C)(C)C	REAL250004901538	0	36	-1.0	-51.33	290.05	1.57	-49.76
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901539	0	40	-1.0	-53.46	327.12	3.18	-50.28
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901540	0	31	-1.0	-55.66	270.02	-0.13	-55.79
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004901541	0	33	-1.0	-50.77	277.19	-0.33	-51.10
CCCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901542	0	33	-1.0	-52.66	283.72	1.40	-51.26
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)N=NN1C	REAL250004901543	0	30	-1.0	-59.16	277.12	-1.56	-60.72
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1=CC=CS1	REAL250004901544	0	31	-1.0	-53.03	292.47	2.05	-50.98
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004901545	0	36	-1.0	-52.18	300.30	1.79	-50.39
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004901546	0	29	-1.0	-52.43	259.07	1.13	-51.30
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1=CSC=C1	REAL250004901547	0	31	-1.0	-52.63	291.58	1.87	-50.76
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)N=CO1	REAL250004901548	0	30	-1.0	-58.42	277.95	-2.24	-60.66
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004901549	0	38	-1.0	-53.93	320.68	3.23	-50.70
CSCCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901550	0	34	-1.0	-51.00	311.29	2.13	-48.87
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004901551	0	32	-1.0	-52.30	278.81	-0.65	-52.95
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004901552	0	37	-1.0	-54.19	301.07	2.29	-51.90
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004901553	0	40	-1.0	-54.64	307.95	2.72	-51.92
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1=CC=CO1	REAL250004901554	0	31	-1.0	-55.59	284.42	1.51	-54.08
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901555	0	31	-1.0	-54.43	289.84	2.43	-52.00
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004901556	0	31	-1.0	-53.14	272.50	1.37	-51.77
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901557	0	36	-1.0	-50.73	290.98	1.71	-49.02
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004901558	0	34	-1.0	-56.85	307.37	2.29	-54.56
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004901559	0	40	-1.0	-52.35	332.71	3.48	-48.87
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901560	0	30	-1.0	-53.91	273.44	0.59	-53.32
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1CCCC1	REAL250004901561	0	37	-1.0	-53.52	305.54	2.51	-51.01
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C(F)=C1	REAL250004901562	0	31	-1.0	-60.26	287.16	2.49	-57.77
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004901563	0	31	-1.0	-55.15	276.35	1.32	-53.83
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901564	0	28	-1.0	-55.03	269.26	1.28	-53.75
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004901565	0	26	-1.0	-48.77	273.98	1.24	-47.53
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004901566	0	31	-1.0	-58.44	284.46	1.09	-57.35
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004901567	0	34	-1.0	-52.58	294.34	2.14	-50.44
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901568	0	35	-1.0	-53.32	313.49	0.72	-52.60
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004901569	0	27	-1.0	-54.88	252.35	-0.83	-55.71
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004901570	0	27	-1.0	-47.02	263.20	0.50	-46.52
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1CC1	REAL250004901571	0	31	-1.0	-53.36	274.26	1.40	-51.96
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004901572	0	40	-1.0	-53.52	315.72	2.96	-50.56
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1=CN(C)N=C1	REAL250004901573	0	34	-1.0	-57.65	305.32	0.66	-56.99
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004901574	0	31	-1.0	-53.50	286.75	1.04	-52.46
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901575	0	39	-1.0	-52.92	312.26	2.42	-50.50
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901576	0	30	-1.0	-60.16	274.12	0.47	-59.69
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC1	REAL250004901577	0	34	-1.0	-55.76	287.72	1.62	-54.14
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004901578	0	37	-1.0	-54.60	306.12	2.46	-52.14
CCOCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901579	0	31	-1.0	-50.08	279.09	-0.62	-50.70
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004901580	0	35	-1.0	-53.86	300.05	0.08	-53.78
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004901581	0	26	-1.0	-51.63	273.32	1.05	-50.58
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004901582	0	31	-1.0	-54.61	269.97	1.10	-53.51
C=CCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901583	0	31	-1.0	-51.75	279.37	1.45	-50.30
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004901584	0	34	-1.0	-52.72	308.68	2.02	-50.70
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004901585	0	31	-1.0	-57.76	289.23	-1.65	-59.41
CN1C=CN=C1S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004901586	0	33	-1.0	-57.58	294.63	-0.90	-58.48
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004901587	0	35	-1.0	-54.84	296.58	2.65	-52.19
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004901588	0	28	-1.0	-48.30	264.56	0.76	-47.54
CCCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004901589	0	34	-1.0	-56.59	300.21	1.95	-54.64
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901590	0	39	-1.0	-55.28	310.09	1.98	-53.30
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004901591	0	29	-1.0	-56.03	261.62	1.23	-54.80
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901592	0	29	-1.0	-62.39	271.22	1.20	-61.19
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004901593	0	29	-1.0	-55.76	262.74	1.34	-54.42
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004901594	0	35	-1.0	-56.36	297.70	1.27	-55.09
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004901595	0	32	-1.0	-56.39	279.46	-0.52	-56.91
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)COC1	REAL250004901596	0	32	-1.0	-55.17	278.77	-0.75	-55.92
COCC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901597	0	34	-1.0	-52.70	294.73	-0.18	-52.88
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901598	0	34	-1.0	-51.95	302.88	1.44	-50.51
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004901599	0	30	-1.0	-53.40	279.44	0.50	-52.90
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004901600	0	40	-1.0	-53.26	319.72	2.77	-50.49
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901601	0	34	-1.0	-55.79	295.45	3.15	-52.64
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004901602	0	32	-1.0	-52.47	282.58	-2.10	-54.57
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004901603	0	32	-1.0	-49.29	296.55	-1.28	-50.57
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901604	0	30	-1.0	-53.51	273.52	0.55	-52.96
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901605	0	34	-1.0	-53.71	287.76	1.98	-51.73
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004901606	0	32	-1.0	-54.76	281.40	2.06	-52.70
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901607	0	36	-1.0	-52.41	298.05	1.98	-50.43
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004901608	0	27	-1.0	-49.05	262.60	0.01	-49.04
CCCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC1	REAL250004901609	0	37	-1.0	-56.46	312.22	2.42	-54.04
CCC(=CC(=O)[N-]S(=O)(=O)C1=NC=CN1C)CC	REAL250004901610	0	34	-1.0	-53.76	293.33	2.14	-51.62
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901611	0	30	-1.0	-54.20	277.62	0.60	-53.60
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004901612	0	37	-1.0	-53.12	308.86	2.57	-50.55
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004901613	0	35	-1.0	-55.54	299.91	2.55	-52.99
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004901614	0	34	-1.0	-55.54	288.54	1.87	-53.67
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004901615	0	29	-1.0	-48.75	266.42	0.95	-47.80
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004901616	0	30	-1.0	-56.61	278.97	0.53	-56.08
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004901616	1	30	-1.0	-57.97	280.62	0.10	-57.87
CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004901617	0	31	-1.0	-53.66	271.06	1.18	-52.48
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901618	0	31	-1.0	-58.16	285.15	1.06	-57.10
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901619	0	33	-1.0	-49.99	295.38	0.65	-49.34
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901620	0	35	-1.0	-51.72	304.62	2.98	-48.74
CSC=CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901621	0	26	-1.0	-53.17	259.22	0.25	-52.92
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004901622	0	35	-1.0	-56.51	301.85	1.53	-54.98
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCCC1	REAL250004901623	0	37	-1.0	-53.66	301.35	2.97	-50.69
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC1	REAL250004901624	0	40	-1.0	-54.99	321.24	3.07	-51.92
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1F	REAL250004901625	0	31	-1.0	-61.36	286.06	2.45	-58.91
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901626	0	33	-1.0	-60.21	292.10	1.18	-59.03
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004901627	0	35	-1.0	-52.96	302.55	3.39	-49.57
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004901628	0	31	-1.0	-53.97	271.72	1.29	-52.68
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)N=C1	REAL250004901629	0	30	-1.0	-59.98	278.49	0.48	-59.50
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004901630	0	31	-1.0	-55.07	286.24	1.28	-53.79
CCCC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C(C)C	REAL250004901631	0	39	-1.0	-51.99	316.12	3.27	-48.72
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901632	0	35	-1.0	-56.92	305.81	3.07	-53.85
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901633	0	31	-1.0	-60.36	287.25	-0.34	-60.70
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901634	0	39	-1.0	-51.95	321.10	3.43	-48.52
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004901635	0	40	-1.0	-51.57	311.35	2.85	-48.72
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004901636	0	27	-1.0	-55.50	269.50	1.00	-54.50
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901637	0	34	-1.0	-50.70	295.60	-0.26	-50.96
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004901638	0	28	-1.0	-54.70	265.36	0.42	-54.28
CSC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901639	0	31	-1.0	-53.84	284.12	1.16	-52.68
COCCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004901640	0	35	-1.0	-55.78	312.39	0.24	-55.54
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)N=N1	REAL250004901641	0	33	-1.0	-57.73	304.65	-0.50	-58.23
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901642	0	31	-1.0	-50.17	283.63	2.48	-47.69
CCC(SC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901643	0	31	-1.0	-50.31	285.49	1.20	-49.11
CN1C=CN=C1S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004901644	0	35	-1.0	-55.79	300.75	1.49	-54.30
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004901645	0	32	-1.0	-56.21	278.66	0.67	-55.54
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC1	REAL250004901646	0	32	-1.0	-56.46	279.61	1.88	-54.58
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004901647	0	29	-1.0	-51.55	283.29	-3.57	-55.12
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901648	0	34	-1.0	-54.86	299.18	1.23	-53.63
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004901649	0	31	-1.0	-53.52	270.68	1.34	-52.18
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004901650	0	35	-1.0	-55.73	292.09	2.14	-53.59
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004901651	0	32	-1.0	-56.79	287.62	1.59	-55.20
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004901652	0	29	-1.0	-49.97	261.77	-1.57	-51.54
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901653	0	34	-1.0	-54.31	283.67	1.68	-52.63
COCCCOCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901654	0	35	-1.0	-55.60	313.31	-0.44	-56.04
CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC1=O	REAL250004901655	0	36	-1.0	-52.25	308.10	1.66	-50.59
CN1C=CN=C1S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004901656	0	34	-1.0	-55.06	292.44	0.82	-54.24
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901657	0	37	-1.0	-51.93	317.39	0.47	-51.46
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=CC(=O)N1	REAL250004901658	0	31	-1.0	-58.78	288.45	-0.83	-59.61
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004901659	0	30	-1.0	-52.10	284.69	1.27	-50.83
CCCC(=CC(=O)[N-]S(=O)(=O)C1=NC=CN1C)CCC	REAL250004901660	0	40	-1.0	-53.99	336.34	3.69	-50.30
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901661	0	36	-1.0	-53.79	308.39	1.44	-52.35
CSC(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901662	0	34	-1.0	-53.69	306.04	1.89	-51.80
C#CCCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901663	0	32	-1.0	-51.78	293.84	2.19	-49.59
COCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004901664	0	32	-1.0	-57.06	284.65	0.55	-56.51
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C(C)=N1	REAL250004901665	0	32	-1.0	-49.95	291.71	0.22	-49.73
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)OC=N1	REAL250004901666	0	27	-1.0	-53.78	256.29	-3.05	-56.83
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004901667	0	30	-1.0	-54.59	278.29	-2.31	-56.90
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901668	0	34	-1.0	-56.55	306.07	0.69	-55.86
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004901669	0	24	-1.0	-47.40	257.64	0.37	-47.03
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004901670	0	33	-1.0	-52.46	300.84	1.30	-51.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004901671	0	40	-1.0	-54.08	319.71	2.77	-51.31
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901672	0	32	-1.0	-49.84	294.64	-2.71	-52.55
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)=C1CCCC1	REAL250004901673	0	35	-1.0	-57.10	297.10	2.65	-54.45
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004901674	0	33	-1.0	-51.70	300.88	1.32	-50.38
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004901675	0	33	-1.0	-55.50	299.16	1.36	-54.14
C#CCOCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901676	0	30	-1.0	-50.90	284.88	-0.08	-50.98
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901677	0	39	-1.0	-53.19	311.59	2.31	-50.88
CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCO1	REAL250004901678	0	35	-1.0	-52.14	291.91	0.14	-52.00
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004901679	0	34	-1.0	-53.34	288.34	1.86	-51.48
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004901680	0	28	-1.0	-51.80	269.65	0.30	-51.50
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004901681	0	26	-1.0	-48.95	252.14	-0.29	-49.24
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901682	0	36	-1.0	-54.50	294.15	1.50	-53.00
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004901683	0	33	-1.0	-57.85	290.06	-0.06	-57.91
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004901684	0	30	-1.0	-54.85	269.29	-0.50	-55.35
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004901685	0	31	-1.0	-52.26	287.47	1.00	-51.26
CC#CCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901686	0	32	-1.0	-54.16	294.17	2.36	-51.80
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004901687	0	32	-1.0	-54.51	276.70	-0.81	-55.32
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004901688	0	32	-1.0	-53.57	277.21	1.78	-51.79
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004901689	0	34	-1.0	-51.93	290.06	-2.67	-54.60
COC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC1	REAL250004901690	0	32	-1.0	-53.66	279.51	-0.54	-54.20
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004901691	0	29	-1.0	-57.10	282.09	-3.54	-60.64
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901692	0	28	-1.0	-50.14	262.22	-2.97	-53.11
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004901693	0	40	-1.0	-54.87	310.81	2.66	-52.21
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901694	0	27	-1.0	-49.00	264.32	-0.14	-49.14
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=NN1C	REAL250004901695	0	34	-1.0	-63.65	306.42	0.61	-63.04
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004901696	0	34	-1.0	-52.40	290.22	-2.97	-55.37
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004901697	0	35	-1.0	-56.47	292.64	-0.03	-56.50
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901698	0	35	-1.0	-53.26	315.34	2.97	-50.29
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004901699	0	40	-1.0	-53.89	320.37	2.85	-51.04
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004901700	0	37	-1.0	-53.65	307.22	2.37	-51.28
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=N1	REAL250004901701	0	34	-1.0	-55.64	309.45	1.00	-54.64
COC(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901702	0	34	-1.0	-53.44	298.27	-0.05	-53.49
C[C@H](C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1=CC=CC=C1	REAL250004901703	0	34	-1.0	-54.58	301.55	2.80	-51.78
C[C@@H](C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1=CC=CC=C1	REAL250004901704	0	34	-1.0	-54.18	301.52	2.80	-51.38
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901705	0	36	-1.0	-52.16	296.16	1.83	-50.33
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901706	0	37	-1.0	-53.34	320.86	0.89	-52.45
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004901707	0	32	-1.0	-53.45	284.14	-0.69	-54.14
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC1	REAL250004901708	0	35	-1.0	-53.56	298.99	3.04	-50.52
COC1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC1	REAL250004901709	0	35	-1.0	-55.49	296.79	0.27	-55.22
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901710	0	35	-1.0	-55.50	289.96	1.01	-54.49
C#CCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901711	0	29	-1.0	-52.96	272.34	1.41	-51.55
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004901712	0	33	-1.0	-55.50	299.16	1.36	-54.14
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004901713	0	31	-1.0	-52.23	274.50	1.38	-50.85
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004901714	0	32	-1.0	-53.34	294.13	1.15	-52.19
CCC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901715	0	33	-1.0	-51.75	280.02	1.38	-50.37
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004901716	0	37	-1.0	-54.47	299.10	2.22	-52.25
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=N1	REAL250004901717	0	34	-1.0	-56.08	307.93	0.98	-55.10
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=N1	REAL250004901718	0	34	-1.0	-55.47	305.77	0.79	-54.68
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004901719	0	30	-1.0	-57.10	279.66	0.69	-56.41
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004901720	0	32	-1.0	-53.34	291.60	-0.86	-54.20
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=CO1	REAL250004901721	0	28	-1.0	-56.11	265.85	0.45	-55.66
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004901722	0	28	-1.0	-59.25	262.64	-1.22	-60.47
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004901723	0	40	-1.0	-53.64	325.84	3.10	-50.54
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901724	0	37	-1.0	-53.89	306.77	2.51	-51.38
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=NN1C	REAL250004901725	0	32	-1.0	-60.63	288.80	-2.28	-62.91
CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CO1	REAL250004901726	0	32	-1.0	-50.79	279.52	-0.61	-51.40
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901727	0	30	-1.0	-50.53	266.04	0.74	-49.79
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901728	0	31	-1.0	-51.29	282.99	0.70	-50.59
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004901729	0	35	-1.0	-56.60	293.23	2.50	-54.10
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004901730	0	28	-1.0	-53.94	265.35	0.24	-53.70
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004901731	0	30	-1.0	-52.16	279.77	-0.92	-53.08
COC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C(C)C	REAL250004901732	0	34	-1.0	-52.96	292.05	1.47	-51.49
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004901733	0	32	-1.0	-56.68	286.27	-0.79	-57.47
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004901734	0	37	-1.0	-55.09	303.12	2.18	-52.91
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004901735	0	32	-1.0	-55.77	283.41	-2.55	-58.32
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004901736	0	34	-1.0	-51.47	306.27	0.62	-50.85
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004901737	0	31	-1.0	-53.52	273.51	1.20	-52.32
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=CO1	REAL250004901738	0	30	-1.0	-58.19	282.96	-2.40	-60.59
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004901739	0	35	-1.0	-54.46	295.70	2.51	-51.95
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901740	0	32	-1.0	-60.67	289.76	0.80	-59.87
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901741	0	37	-1.0	-53.36	302.08	2.33	-51.03
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1=CC=CC=C1	REAL250004901742	0	34	-1.0	-53.77	300.50	2.84	-50.93
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004901743	0	26	-1.0	-54.03	252.04	-0.36	-54.39
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901744	0	33	-1.0	-61.23	300.14	1.10	-60.13
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004901745	0	31	-1.0	-52.08	273.78	1.32	-50.76
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004901746	0	28	-1.0	-53.62	259.00	0.53	-53.09
CCOCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004901747	0	35	-1.0	-57.31	306.45	1.58	-55.73
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004901748	0	35	-1.0	-57.23	301.24	1.26	-55.97
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901749	0	40	-1.0	-53.67	314.76	2.89	-50.78
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901750	0	39	-1.0	-54.46	315.66	2.27	-52.19
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004901751	0	28	-1.0	-55.64	268.57	1.07	-54.57
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901752	0	36	-1.0	-52.60	305.22	2.18	-50.42
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004901753	0	27	-1.0	-46.75	255.15	-1.52	-48.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004901754	0	35	-1.0	-52.19	289.17	-0.05	-52.24
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901755	0	34	-1.0	-54.91	286.11	0.62	-54.29
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004901756	0	24	-1.0	-55.77	248.67	-1.38	-57.15
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=C(C#N)O1	REAL250004901757	0	29	-1.0	-47.61	283.67	0.92	-46.69
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004901758	0	31	-1.0	-44.67	276.02	0.85	-43.82
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901759	0	34	-1.0	-56.38	288.43	0.46	-55.92
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004901760	0	31	-1.0	-52.98	280.31	1.35	-51.63
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=NC=CN1C)[NH+](C)C	REAL250004901761	0	39	0.0	-45.47	304.34	1.58	-43.89
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=NC=CN1C)N(C)C	REAL250004901761	1	38	-1.0	-53.81	301.00	-0.20	-54.01
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=CO1	REAL250004901762	0	31	-1.0	-56.52	284.46	1.17	-55.35
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004901763	0	35	-1.0	-54.25	295.44	0.19	-54.06
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004901764	0	32	-1.0	-53.90	293.94	-0.51	-54.41
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=CN1C	REAL250004901765	0	32	-1.0	-62.28	285.56	1.71	-60.57
CC1COCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901766	0	35	-1.0	-53.48	294.41	-0.01	-53.49
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=NS1	REAL250004901767	0	27	-1.0	-57.86	268.14	-0.11	-57.97
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=CO1	REAL250004901768	0	34	-1.0	-57.22	304.45	1.80	-55.42
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901769	0	33	-1.0	-53.99	299.11	1.35	-52.64
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004901770	0	31	-1.0	-58.10	291.91	-1.54	-59.64
CSC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC1	REAL250004901771	0	32	-1.0	-52.66	292.88	1.70	-50.96
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004901772	0	30	-1.0	-51.22	290.62	0.26	-50.96
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004901773	0	31	-1.0	-52.74	292.11	-0.30	-53.04
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901774	0	36	-1.0	-49.94	310.40	1.67	-48.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004901775	0	27	-1.0	-50.62	257.73	0.38	-50.24
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901776	0	31	-1.0	-53.66	273.60	1.56	-52.10
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004901777	0	33	-1.0	-54.87	289.93	-0.29	-55.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004901778	0	30	-1.0	-54.79	270.70	-1.15	-55.94
COC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1CC1	REAL250004901779	0	32	-1.0	-54.20	286.67	1.13	-53.07
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=CC=N1	REAL250004901780	0	30	-1.0	-53.10	279.00	0.52	-52.58
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004901781	0	30	-1.0	-49.42	273.62	0.73	-48.69
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004901782	0	29	-1.0	-53.68	284.82	-0.53	-54.21
COC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCCC1	REAL250004901783	0	35	-1.0	-54.38	293.95	0.12	-54.26
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901784	0	33	-1.0	-61.31	303.29	2.51	-58.80
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901785	0	37	-1.0	-53.15	310.85	2.08	-51.07
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004901786	0	30	-1.0	-52.93	285.10	-3.58	-56.51
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004901787	0	32	-1.0	-52.94	279.32	-0.58	-53.52
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004901788	0	25	-1.0	-54.83	259.65	0.17	-54.66
CSC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004901789	0	29	-1.0	-52.69	278.80	1.25	-51.44
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901790	0	36	-1.0	-51.97	302.36	2.06	-49.91
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004901791	0	32	-1.0	-59.67	289.02	1.55	-58.12
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901792	0	35	-1.0	-53.64	295.11	0.13	-53.51
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004901793	0	32	-1.0	-52.51	283.13	-0.64	-53.15
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004901794	0	34	-1.0	-53.90	286.29	1.51	-52.39
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=CS1	REAL250004901795	0	28	-1.0	-56.58	275.26	1.35	-55.23
CC1=COC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1C	REAL250004901796	0	31	-1.0	-57.71	283.88	0.94	-56.77
CN1C=CN=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004901797	0	25	-1.0	-52.34	247.89	-0.92	-53.26
COCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC1	REAL250004901798	0	35	-1.0	-57.58	301.67	0.75	-56.83
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=CO1	REAL250004901799	0	33	-1.0	-57.65	304.46	-1.63	-59.28
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004901800	0	27	-1.0	-55.31	260.98	-2.27	-57.58
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901801	0	31	-1.0	-58.24	287.79	1.06	-57.18
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)OC=C1	REAL250004901802	0	34	-1.0	-58.88	303.45	1.60	-57.28
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901803	0	34	-1.0	-50.68	303.78	1.58	-49.10
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004901804	0	35	-1.0	-53.56	294.80	2.08	-51.48
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=CS1	REAL250004901805	0	28	-1.0	-55.12	270.51	1.38	-53.74
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004901806	0	33	-1.0	-53.94	301.83	-0.71	-54.65
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004901807	0	35	-1.0	-52.47	296.98	2.72	-49.75
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004901808	0	32	-1.0	-50.41	294.61	1.14	-49.27
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901809	0	31	-1.0	-54.10	276.86	1.56	-52.54
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004901810	0	25	-1.0	-52.32	247.08	0.28	-52.04
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004901811	0	36	-1.0	-60.42	321.91	2.36	-58.06
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004901812	0	37	-1.0	-55.06	303.77	2.18	-52.88
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004901813	0	25	-1.0	-50.93	259.78	0.18	-50.75
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901814	0	37	-1.0	-54.21	315.79	2.86	-51.35
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1C	REAL250004901815	0	40	-1.0	-53.73	316.74	2.75	-50.98
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901816	0	33	-1.0	-50.90	292.60	0.01	-50.89
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901817	0	36	-1.0	-51.98	305.63	2.17	-49.81
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901818	0	40	-1.0	-55.49	325.38	3.12	-52.37
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004901819	0	26	-1.0	-51.61	274.03	1.09	-50.52
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004901820	0	24	-1.0	-57.34	246.19	-0.93	-58.27
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901821	0	37	-1.0	-55.17	303.89	2.35	-52.82
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901822	0	30	-1.0	-56.75	284.15	0.92	-55.83
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901823	0	31	-1.0	-54.09	274.58	1.42	-52.67
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004901824	0	33	-1.0	-54.90	293.25	0.02	-54.88
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004901825	0	32	-1.0	-65.82	288.90	0.23	-65.59
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901826	0	37	-1.0	-54.45	300.38	2.57	-51.88
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=C(C#N)N1	REAL250004901827	0	30	-1.0	-52.58	286.69	0.37	-52.21
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004901828	0	32	-1.0	-59.52	290.42	0.17	-59.35
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901829	0	31	-1.0	-52.37	272.76	0.93	-51.44
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004901830	0	33	-1.0	-59.00	287.03	1.15	-57.85
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004901831	0	29	-1.0	-52.78	278.68	1.48	-51.30
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004901832	0	34	-1.0	-57.51	307.79	0.82	-56.69
CC1=C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=NN1C	REAL250004901833	0	34	-1.0	-55.76	303.85	0.52	-55.24
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004901834	0	32	-1.0	-54.46	287.77	2.37	-52.09
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004901835	0	30	-1.0	-55.60	282.79	-1.44	-57.04
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901836	0	33	-1.0	-59.06	299.22	-3.69	-62.75
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901837	0	34	-1.0	-53.09	293.16	1.63	-51.46
CCC1CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901838	0	31	-1.0	-54.00	272.42	1.52	-52.48
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C(C)(F)F	REAL250004901839	0	30	-1.0	-57.47	271.68	0.78	-56.69
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901840	0	30	-1.0	-46.79	276.96	-0.67	-47.46
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004901841	0	28	-1.0	-55.17	265.92	0.62	-54.55
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004901842	0	33	-1.0	-55.82	300.35	-0.81	-56.63
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004901843	0	32	-1.0	-53.87	285.34	2.00	-51.87
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004901844	0	38	-1.0	-54.96	302.90	2.69	-52.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004901845	0	29	-1.0	-60.74	271.53	0.97	-59.77
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901846	0	28	-1.0	-56.04	276.24	1.20	-54.84
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901847	0	34	-1.0	-53.76	299.17	1.05	-52.71
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004901848	0	28	-1.0	-63.27	265.05	-0.61	-63.88
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004901849	0	31	-1.0	-60.50	289.26	-1.51	-62.01
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004901850	0	25	-1.0	-59.11	258.52	0.67	-58.44
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901851	0	37	-1.0	-53.07	310.87	0.29	-52.78
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901852	0	34	-1.0	-53.96	298.37	2.34	-51.62
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004901853	0	24	-1.0	-53.42	248.38	-1.25	-54.67
COC(C)(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1CC1	REAL250004901854	0	35	-1.0	-56.59	294.39	1.54	-55.05
CC1=NC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C(C)O1	REAL250004901855	0	30	-1.0	-58.40	280.01	-2.27	-60.67
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004901856	0	34	-1.0	-51.98	298.18	2.45	-49.53
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004901857	0	32	-1.0	-56.95	294.95	0.33	-56.62
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)N=N1	REAL250004901858	0	33	-1.0	-58.00	301.94	-0.75	-58.75
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004901859	0	37	-1.0	-50.48	300.46	2.48	-48.00
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004901860	0	33	-1.0	-54.28	299.78	-1.55	-55.83
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004901861	0	31	-1.0	-56.20	288.91	-1.45	-57.65
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004901862	0	34	-1.0	-53.79	291.53	1.80	-51.99
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004901863	0	28	-1.0	-57.48	277.97	0.14	-57.34
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004901864	0	32	-1.0	-50.71	285.52	1.61	-49.10
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004901865	0	30	-1.0	-61.03	280.87	-2.72	-63.75
CC1CC1CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901866	0	31	-1.0	-52.46	275.88	1.56	-50.90
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)N=N1	REAL250004901867	0	27	-1.0	-58.47	261.59	-2.13	-60.60
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004901868	0	31	-1.0	-52.07	290.46	1.22	-50.85
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004901869	0	28	-1.0	-55.06	261.36	1.20	-53.86
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=N1	REAL250004901870	0	33	-1.0	-54.53	301.05	1.11	-53.42
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901871	0	32	-1.0	-51.76	287.46	1.62	-50.14
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901872	0	37	-1.0	-55.13	311.89	0.10	-55.03
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004901873	0	29	-1.0	-51.02	263.76	-1.35	-52.37
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004901874	0	31	-1.0	-53.36	285.31	1.32	-52.04
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=CN1C	REAL250004901875	0	35	-1.0	-62.98	307.06	2.43	-60.55
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004901876	0	34	-1.0	-53.99	287.53	1.79	-52.20
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004901877	0	37	-1.0	-52.42	302.30	2.39	-50.03
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004901878	0	34	-1.0	-56.90	308.91	2.19	-54.71
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004901879	0	35	-1.0	-51.97	306.04	0.51	-51.46
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004901880	0	36	-1.0	-53.12	301.94	0.54	-52.58
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004901881	0	38	-1.0	-53.81	308.99	3.21	-50.60
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004901882	0	38	-1.0	-56.16	313.90	2.85	-53.31
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004901883	0	35	-1.0	-55.96	298.82	2.51	-53.45
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)N=N1	REAL250004901884	0	29	-1.0	-58.93	274.76	-0.70	-59.63
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004901885	0	33	-1.0	-57.91	282.80	-0.27	-58.18
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901886	0	39	-1.0	-51.56	327.12	2.96	-48.60
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004901887	0	35	-1.0	-53.53	291.23	0.26	-53.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004901888	0	34	-1.0	-63.38	288.48	2.72	-60.66
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1CCC1	REAL250004901889	0	34	-1.0	-53.51	291.44	1.95	-51.56
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901890	0	33	-1.0	-51.48	290.75	2.14	-49.34
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901891	0	37	-1.0	-55.42	309.25	1.47	-53.95
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004901892	0	40	-1.0	-55.03	324.60	2.81	-52.22
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901893	0	31	-1.0	-64.34	284.54	0.03	-64.31
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901894	0	39	-1.0	-51.88	316.73	3.18	-48.70
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004901895	0	36	-1.0	-49.85	301.62	1.32	-48.53
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)N(C)N=C1	REAL250004901896	0	31	-1.0	-51.10	278.51	0.57	-50.53
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901897	0	37	-1.0	-51.13	308.36	0.44	-50.69
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004901898	0	34	-1.0	-50.82	293.14	1.93	-48.89
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004901899	0	33	-1.0	-61.06	299.31	1.25	-59.81
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)N=C1C	REAL250004901900	0	33	-1.0	-61.37	296.37	1.01	-60.36
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004901901	0	31	-1.0	-51.43	285.75	1.53	-49.90
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCCC1	REAL250004901902	0	38	-1.0	-53.76	314.44	3.55	-50.21
COC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=NN1C	REAL250004901903	0	32	-1.0	-58.07	298.69	-1.31	-59.38
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004901904	0	27	-1.0	-48.73	263.05	0.48	-48.25
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004901905	0	33	-1.0	-54.49	280.42	2.09	-52.40
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=CN1	REAL250004901906	0	35	-1.0	-61.84	308.69	1.59	-60.25
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901907	0	37	-1.0	-54.00	316.37	1.55	-52.45
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004901908	0	35	-1.0	-53.47	293.89	2.49	-50.98
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004901909	0	29	-1.0	-54.91	267.56	1.55	-53.36
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901910	0	31	-1.0	-52.95	282.39	2.45	-50.50
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004901911	0	28	-1.0	-52.61	265.73	0.94	-51.67
CC(CC(=O)[N-]S(=O)(=O)C1=NC=CN1C)N1C=CC=N1	REAL250004901912	0	34	-1.0	-52.77	301.55	0.72	-52.05
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004901913	0	29	-1.0	-54.75	270.08	1.37	-53.38
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901914	0	37	-1.0	-52.90	296.42	2.25	-50.65
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004901915	0	34	-1.0	-53.16	292.10	1.97	-51.19
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004901916	0	28	-1.0	-53.30	275.16	1.26	-52.04
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004901917	0	28	-1.0	-50.29	261.03	0.83	-49.46
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901918	0	34	-1.0	-52.02	288.83	1.48	-50.54
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004901919	0	38	-1.0	-53.69	315.71	2.97	-50.72
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004901920	0	35	-1.0	-54.15	300.18	2.44	-51.71
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004901921	0	31	-1.0	-60.24	286.77	-0.84	-61.08
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004901922	0	31	-1.0	-63.90	286.37	0.25	-63.65
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004901923	0	35	-1.0	-54.17	302.90	2.62	-51.55
COC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004901924	0	29	-1.0	-52.85	265.24	-0.74	-53.59
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004901925	0	30	-1.0	-50.32	270.59	0.33	-49.99
COCC1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004901926	0	35	-1.0	-53.40	307.27	0.44	-52.96
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004901927	0	31	-1.0	-61.39	285.61	0.10	-61.29
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004901928	0	31	-1.0	-56.90	274.34	1.49	-55.41
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)N=N1	REAL250004901929	0	31	-1.0	-57.93	295.96	-0.71	-58.64
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004901930	0	40	-1.0	-54.83	334.51	3.24	-51.59
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004901931	0	29	-1.0	-53.87	276.60	0.10	-53.77
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004901932	0	31	-1.0	-52.85	287.42	1.41	-51.44
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004901933	0	28	-1.0	-50.36	260.76	0.75	-49.61
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901934	0	32	-1.0	-55.97	290.66	1.93	-54.04
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004901935	0	37	-1.0	-53.13	306.58	2.50	-50.63
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=CN1	REAL250004901936	0	35	-1.0	-62.02	307.28	1.40	-60.62
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004901937	0	35	-1.0	-54.64	303.75	2.87	-51.77
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004901938	0	36	-1.0	-54.15	296.90	2.63	-51.52
CC(CC(=O)[N-]S(=O)(=O)C1=NC=CN1C)N1C=CN=C1	REAL250004901939	0	34	-1.0	-48.19	301.14	2.28	-45.91
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004901940	0	34	-1.0	-61.62	307.15	0.96	-60.66
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004901941	0	30	-1.0	-51.87	270.55	-0.64	-52.51
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004901942	0	38	-1.0	-56.59	315.49	3.19	-53.40
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901943	0	36	-1.0	-53.76	299.72	1.79	-51.97
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004901944	0	36	-1.0	-55.91	299.69	1.02	-54.89
CC(=CC(=O)[N-]S(=O)(=O)C1=NC=CN1C)C(C)(C)C	REAL250004901945	0	37	-1.0	-54.51	307.15	2.29	-52.22
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)N=N1	REAL250004901946	0	31	-1.0	-61.40	294.23	-0.60	-62.00
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004901947	0	32	-1.0	-53.91	278.91	1.93	-51.98
CC(=CC(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1=CC=CO1	REAL250004901948	0	32	-1.0	-53.95	293.07	1.71	-52.24
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004901949	0	35	-1.0	-54.96	293.31	2.42	-52.54
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004901950	0	31	-1.0	-56.96	290.21	2.52	-54.44
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004901951	0	31	-1.0	-53.68	290.97	1.69	-51.99
CC1=C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)OC=C1	REAL250004901952	0	31	-1.0	-55.56	285.90	1.06	-54.50
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004901953	0	32	-1.0	-59.74	290.03	1.08	-58.66
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901954	0	36	-1.0	-52.29	310.29	2.13	-50.16
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C(N)=N1	REAL250004901955	0	31	-1.0	-48.97	282.94	-1.17	-50.14
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901956	0	34	-1.0	-52.68	303.64	1.69	-50.99
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004901957	0	34	-1.0	-53.76	287.08	1.66	-52.10
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901958	0	35	-1.0	-56.85	293.91	1.59	-55.26
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004901959	0	31	-1.0	-57.99	290.40	-0.56	-58.55
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004901960	0	31	-1.0	-50.99	286.00	1.51	-49.48
CN1C=CN=C1S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004901961	0	28	-1.0	-59.49	271.15	-0.01	-59.50
CCCC=CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901962	0	31	-1.0	-53.95	279.74	1.49	-52.46
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004901963	0	38	-1.0	-54.13	315.44	2.67	-51.46
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004901964	0	27	-1.0	-63.94	262.63	-0.12	-64.06
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901965	0	28	-1.0	-56.64	263.64	0.26	-56.38
COCC(OC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901966	0	32	-1.0	-52.88	287.00	-1.12	-54.00
CC(CC(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1=CC=CO1	REAL250004901967	0	34	-1.0	-51.87	303.43	1.78	-50.09
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901968	0	37	-1.0	-55.16	320.81	2.00	-53.16
COC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004901969	0	32	-1.0	-55.76	284.78	-0.45	-56.21
CCOC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1CC1	REAL250004901970	0	35	-1.0	-55.81	305.86	1.95	-53.86
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004901971	0	29	-1.0	-55.37	284.80	1.87	-53.50
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004901972	0	32	-1.0	-56.20	296.27	0.90	-55.30
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004901973	0	27	-1.0	-57.92	268.09	-0.54	-58.46
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004901974	0	27	-1.0	-50.96	255.96	-4.06	-55.02
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004901975	0	38	-1.0	-54.19	318.19	3.14	-51.05
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901976	0	34	-1.0	-51.48	304.46	1.45	-50.03
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901977	0	31	-1.0	-53.05	285.47	1.82	-51.23
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901977	1	32	0.0	-49.86	287.87	2.38	-47.48
CCOC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC1	REAL250004901978	0	35	-1.0	-54.65	300.94	0.46	-54.19
COC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1CCC1	REAL250004901979	0	35	-1.0	-54.69	303.64	1.61	-53.08
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004901980	0	30	-1.0	-53.03	271.19	-0.57	-53.60
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004901981	0	32	-1.0	-54.29	280.28	1.83	-52.46
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004901982	0	38	-1.0	-53.63	318.15	3.14	-50.49
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004901983	0	32	-1.0	-53.62	283.50	1.97	-51.65
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2C)N=N1	REAL250004901984	0	33	-1.0	-58.55	301.76	-0.40	-58.95
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901985	0	31	-1.0	-57.03	286.60	0.18	-56.85
CCOC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C(C)C	REAL250004901986	0	37	-1.0	-54.68	311.52	2.11	-52.57
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901987	0	34	-1.0	-51.81	293.16	-1.46	-53.27
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901988	0	27	-1.0	-49.82	257.68	-0.31	-50.13
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901989	0	30	-1.0	-50.12	279.17	0.42	-49.70
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004901990	0	32	-1.0	-54.25	296.98	1.90	-52.35
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901991	0	34	-1.0	-50.05	296.46	-1.51	-51.56
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004901992	0	28	-1.0	-53.05	262.71	0.57	-52.48
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004901993	0	30	-1.0	-50.93	277.17	-1.52	-52.45
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901994	0	33	-1.0	-50.80	299.04	1.01	-49.79
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)S1	REAL250004901995	0	31	-1.0	-56.26	292.15	2.08	-54.18
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004901996	0	35	-1.0	-56.17	293.15	2.45	-53.72
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004901997	0	31	-1.0	-58.71	281.56	1.61	-57.10
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004901998	0	36	-1.0	-54.24	300.83	0.39	-53.85
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004901999	0	34	-1.0	-56.08	291.87	0.80	-55.28
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004902000	0	35	-1.0	-54.53	302.94	2.80	-51.73
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004902001	0	32	-1.0	-50.91	281.79	-0.53	-51.44
CC1C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1C1CC1	REAL250004902002	0	35	-1.0	-54.88	297.10	2.82	-52.06
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004902003	0	35	-1.0	-55.46	298.23	2.35	-53.11
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004902004	0	38	-1.0	-56.84	305.56	2.46	-54.38
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902005	0	34	-1.0	-49.46	295.27	1.08	-48.38
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004902006	0	26	-1.0	-58.74	253.11	-1.30	-60.04
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902007	0	31	-1.0	-66.84	285.58	0.38	-66.46
CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C(C)O1	REAL250004902008	0	35	-1.0	-51.54	296.86	0.02	-51.52
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004902009	0	36	-1.0	-54.53	293.02	2.69	-51.84
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C(C)=N1	REAL250004902010	0	34	-1.0	-56.21	306.10	0.84	-55.37
COCC=CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902011	0	29	-1.0	-54.54	270.50	-1.00	-55.54
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004902012	0	30	-1.0	-59.03	283.23	0.50	-58.53
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902013	0	30	-1.0	-48.42	279.86	0.53	-47.89
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004902014	0	26	-1.0	-48.33	264.75	0.14	-48.19
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902015	0	27	-1.0	-59.00	256.93	-0.47	-59.47
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902016	0	35	-1.0	-54.04	300.62	2.93	-51.11
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1C	REAL250004902017	0	34	-1.0	-57.50	305.20	0.64	-56.86
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004902018	0	36	-1.0	-58.92	300.25	1.41	-57.51
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004902019	0	26	-1.0	-56.35	254.87	-2.68	-59.03
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004902020	0	31	-1.0	-54.95	291.57	-0.90	-55.85
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004902021	0	30	-1.0	-55.57	282.02	-2.12	-57.69
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902022	0	40	-1.0	-56.28	320.91	2.83	-53.45
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004902023	0	30	-1.0	-55.46	283.45	0.78	-54.68
CC1=COC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004902024	0	28	-1.0	-56.51	265.51	0.32	-56.19
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004902025	0	32	-1.0	-67.53	283.60	-1.06	-68.59
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004902026	0	31	-1.0	-53.56	280.19	-2.91	-56.47
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)NC=N1	REAL250004902027	0	28	-1.0	-53.78	261.17	-0.37	-54.15
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004902028	0	30	-1.0	-62.14	282.32	0.13	-62.01
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902029	0	36	-1.0	-52.07	299.90	2.65	-49.42
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004902030	0	33	-1.0	-56.35	299.02	3.08	-53.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004902031	0	35	-1.0	-53.09	292.78	2.34	-50.75
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1C	REAL250004902032	0	35	-1.0	-62.02	307.18	2.60	-59.42
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004902033	0	31	-1.0	-48.09	279.90	1.30	-46.79
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004902034	0	32	-1.0	-50.99	284.71	-2.17	-53.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004902035	0	29	-1.0	-55.24	284.64	1.75	-53.49
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004902036	0	35	-1.0	-52.97	309.10	3.10	-49.87
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902037	0	34	-1.0	-50.12	285.42	1.63	-48.49
CN1C=CN=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004902038	0	29	-1.0	-54.92	268.51	0.47	-54.45
CC1COC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004902039	0	32	-1.0	-56.33	281.54	0.54	-55.79
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004902040	0	36	-1.0	-52.66	309.51	1.15	-51.51
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004902041	0	35	-1.0	-52.49	298.10	2.33	-50.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004902042	0	38	-1.0	-53.33	305.01	2.66	-50.67
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004902043	0	32	-1.0	-52.50	291.52	1.53	-50.97
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902044	0	30	-1.0	-48.80	278.99	0.56	-48.24
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1CCCO1	REAL250004902045	0	35	-1.0	-54.37	292.95	1.17	-53.20
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004902046	0	35	-1.0	-54.57	293.76	2.57	-52.00
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004902047	0	32	-1.0	-54.63	279.29	2.28	-52.35
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902048	0	31	-1.0	-63.98	286.45	1.21	-62.77
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902049	0	36	-1.0	-54.07	307.05	0.84	-53.23
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902050	0	35	-1.0	-54.20	295.86	2.21	-51.99
C#CCSCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902051	0	27	-1.0	-53.90	273.87	1.19	-52.71
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004902052	0	26	-1.0	-62.95	252.67	-0.97	-63.92
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004902053	0	31	-1.0	-54.95	281.05	1.02	-53.93
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902054	0	32	-1.0	-62.31	298.41	-2.30	-64.61
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902055	0	35	-1.0	-58.68	302.98	0.94	-57.74
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)N(C)C1=O	REAL250004902056	0	32	-1.0	-52.96	295.06	0.27	-52.69
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004902057	0	27	-1.0	-51.60	259.59	-0.31	-51.91
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004902058	0	29	-1.0	-50.59	274.49	-0.50	-51.09
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004902059	0	32	-1.0	-56.06	279.41	1.91	-54.15
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004902060	0	32	-1.0	-63.72	298.05	2.27	-61.45
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004902061	0	35	-1.0	-52.74	295.52	2.52	-50.22
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004902062	0	38	-1.0	-53.86	303.99	2.99	-50.87
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004902063	0	32	-1.0	-54.15	279.03	1.65	-52.50
CCCCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004902064	0	37	-1.0	-57.11	321.71	2.73	-54.38
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)=NO1	REAL250004902065	0	30	-1.0	-60.75	280.76	0.48	-60.27
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004902066	0	30	-1.0	-54.26	281.53	0.47	-53.79
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902067	0	34	-1.0	-51.12	295.11	1.94	-49.18
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2C)=NO1	REAL250004902068	0	33	-1.0	-54.52	302.91	1.20	-53.32
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902069	0	35	-1.0	-51.25	301.72	0.22	-51.03
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=NC=N1	REAL250004902070	0	30	-1.0	-53.37	284.36	-1.91	-55.28
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004902071	0	30	-1.0	-56.71	284.21	-3.66	-60.37
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004902072	0	33	-1.0	-49.43	286.73	1.40	-48.03
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004902073	0	32	-1.0	-52.80	284.47	-0.71	-53.51
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004902074	0	25	-1.0	-50.90	250.06	-0.25	-51.15
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004902075	0	34	-1.0	-55.71	291.34	2.11	-53.60
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004902076	0	40	-1.0	-56.35	317.41	2.45	-53.90
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C(C)=C1	REAL250004902077	0	33	-1.0	-60.10	295.54	1.10	-59.00
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004902078	0	32	-1.0	-53.28	278.54	1.65	-51.63
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)COC1	REAL250004902079	0	35	-1.0	-55.30	291.28	-0.37	-55.67
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=C1C	REAL250004902080	0	33	-1.0	-60.97	295.78	1.03	-59.94
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=N1	REAL250004902081	0	32	-1.0	-55.23	299.93	0.83	-54.40
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004902082	0	40	-1.0	-54.27	319.43	2.76	-51.51
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)N=N1	REAL250004902083	0	30	-1.0	-65.97	280.65	-1.16	-67.13
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004902084	0	33	-1.0	-50.75	302.93	1.25	-49.50
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004902085	0	40	-1.0	-54.08	326.57	2.97	-51.11
C[C@@H](C(=O)[N-]S(=O)(=O)C1=NC=CN1C)N1C=NN=N1	REAL250004902086	0	29	-1.0	-45.00	270.89	-1.05	-46.05
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902087	0	31	-1.0	-53.55	283.18	-2.34	-55.89
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)N=C1F	REAL250004902088	0	30	-1.0	-58.35	283.82	0.41	-57.94
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004902089	0	33	-1.0	-53.86	285.60	0.19	-53.67
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004902090	0	37	-1.0	-52.59	317.73	2.78	-49.81
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004902091	0	38	-1.0	-55.51	315.04	3.23	-52.28
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902092	0	35	-1.0	-58.87	299.87	0.37	-58.50
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004902093	0	35	-1.0	-55.47	293.97	2.32	-53.15
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004902094	0	38	-1.0	-53.59	310.29	3.09	-50.50
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004902095	0	38	-1.0	-52.11	309.53	3.03	-49.08
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004902096	0	33	-1.0	-54.51	284.13	0.24	-54.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004902097	0	38	-1.0	-56.36	312.90	2.90	-53.46
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004902098	0	31	-1.0	-55.37	289.42	1.03	-54.34
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004902099	0	32	-1.0	-58.11	298.06	2.01	-56.10
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004902100	0	34	-1.0	-52.44	294.06	1.98	-50.46
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004902101	0	28	-1.0	-52.74	257.96	0.67	-52.07
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004902102	0	36	-1.0	-57.02	299.67	2.90	-54.12
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902103	0	38	-1.0	-54.13	311.70	2.90	-51.23
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004902104	0	31	-1.0	-75.73	286.06	1.25	-74.48
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004902105	0	32	-1.0	-55.81	294.54	2.79	-53.02
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004902106	0	38	-1.0	-54.19	303.67	2.94	-51.25
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902107	0	30	-1.0	-52.49	280.74	0.25	-52.24
COC1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004902108	0	32	-1.0	-54.60	284.73	-0.42	-55.02
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004902109	0	38	-1.0	-52.95	312.15	3.18	-49.77
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004902110	0	27	-1.0	-51.00	269.98	-0.19	-51.19
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004902111	0	28	-1.0	-54.09	262.05	0.93	-53.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004902112	0	36	-1.0	-57.61	312.15	1.09	-56.52
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004902113	0	30	-1.0	-47.77	268.99	0.62	-47.15
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004902114	0	31	-1.0	-52.51	295.45	2.11	-50.40
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004902115	0	30	-1.0	-55.61	270.46	0.56	-55.05
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004902116	0	31	-1.0	-55.03	278.00	1.50	-53.53
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004902117	0	28	-1.0	-54.06	281.14	0.19	-53.87
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902118	0	34	-1.0	-51.98	300.72	2.10	-49.88
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004902119	0	26	-1.0	-49.30	256.14	0.50	-48.80
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902120	0	34	-1.0	-53.56	300.95	-0.39	-53.95
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004902121	0	29	-1.0	-53.53	274.16	0.51	-53.02
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004902122	0	26	-1.0	-61.02	252.11	0.38	-60.64
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902123	0	31	-1.0	-51.54	279.52	1.34	-50.20
CCC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C(C)C	REAL250004902124	0	36	-1.0	-51.52	294.65	2.49	-49.03
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004902125	0	30	-1.0	-55.87	281.05	-0.96	-56.83
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004902126	0	29	-1.0	-55.31	286.09	0.17	-55.14
CC(=CC(=O)[N-]S(=O)(=O)C1=NC=CN1C)C(C)C	REAL250004902127	0	34	-1.0	-54.06	291.13	1.89	-52.17
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004902128	0	30	-1.0	-51.73	280.99	0.48	-51.25
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004902129	0	33	-1.0	-57.85	279.14	1.41	-56.44
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=C(C)O1	REAL250004902130	0	34	-1.0	-56.97	306.36	2.00	-54.97
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C(C)O1	REAL250004902131	0	34	-1.0	-56.20	306.37	2.00	-54.20
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902132	0	32	-1.0	-49.35	285.49	-0.63	-49.98
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)=C1CC1	REAL250004902133	0	29	-1.0	-55.80	268.46	1.66	-54.14
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)OC=N1	REAL250004902134	0	30	-1.0	-54.11	277.79	-2.32	-56.43
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)N=CS1	REAL250004902135	0	27	-1.0	-59.46	266.21	-0.69	-60.15
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004902136	0	37	-1.0	-55.34	304.57	2.13	-53.21
CSC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C(C)C	REAL250004902137	0	34	-1.0	-53.40	297.29	1.52	-51.88
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004902138	0	28	-1.0	-49.90	257.40	0.67	-49.23
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=CC(C)=N1	REAL250004902139	0	33	-1.0	-53.83	300.62	1.13	-52.70
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004902140	0	34	-1.0	-55.00	285.12	1.56	-53.44
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902141	0	32	-1.0	-61.65	288.32	0.97	-60.68
C#CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCCC1	REAL250004902142	0	33	-1.0	-55.51	292.58	2.10	-53.41
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004902143	0	32	-1.0	-51.41	286.19	1.20	-50.21
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004902144	0	31	-1.0	-50.02	286.22	-0.09	-50.11
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004902145	0	38	-1.0	-56.15	307.01	2.62	-53.53
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004902146	0	36	-1.0	-54.04	294.47	0.30	-53.74
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902147	0	37	-1.0	-53.37	312.07	0.93	-52.44
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004902148	0	31	-1.0	-53.60	283.84	-0.16	-53.76
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCO1	REAL250004902149	0	30	-1.0	-54.04	268.23	0.02	-54.02
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004902150	0	34	-1.0	-63.51	307.87	1.00	-62.51
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902151	0	30	-1.0	-47.60	279.25	0.97	-46.63
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902152	0	32	-1.0	-56.64	286.23	2.55	-54.09
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004902153	0	28	-1.0	-53.00	261.25	-3.83	-56.83
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902154	0	32	-1.0	-52.91	286.37	-2.17	-55.08
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004902155	0	33	-1.0	-50.82	301.21	2.29	-48.53
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004902156	0	36	-1.0	-53.05	306.10	0.48	-52.57
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004902157	0	40	-1.0	-54.47	324.75	2.83	-51.64
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004902158	0	26	-1.0	-53.61	254.92	-1.54	-55.15
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004902159	0	38	-1.0	-55.55	313.11	2.88	-52.67
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902160	0	34	-1.0	-52.02	296.86	2.09	-49.93
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902161	0	31	-1.0	-59.81	284.87	0.46	-59.35
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902162	0	33	-1.0	-53.88	302.09	1.08	-52.80
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004902163	0	33	-1.0	-57.12	289.29	0.81	-56.31
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902164	0	39	-1.0	-53.16	317.86	2.52	-50.64
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004902165	0	29	-1.0	-52.49	279.53	1.74	-50.75
COCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)OC=C1	REAL250004902166	0	32	-1.0	-55.82	296.89	-0.60	-56.42
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004902167	0	31	-1.0	-53.83	285.74	-0.80	-54.63
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004902168	0	29	-1.0	-54.23	269.13	1.53	-52.70
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004902169	0	30	-1.0	-54.19	277.00	-3.36	-57.55
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004902170	0	34	-1.0	-54.88	307.32	0.36	-54.52
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004902171	0	28	-1.0	-55.05	271.53	-0.67	-55.72
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004902172	0	31	-1.0	-52.58	281.65	1.38	-51.20
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004902173	0	31	-1.0	-50.93	284.47	1.66	-49.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004902174	0	27	-1.0	-51.49	257.03	-4.11	-55.60
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004902175	0	27	-1.0	-50.97	255.97	-4.06	-55.03
CCC(CC(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1CC1	REAL250004902176	0	37	-1.0	-52.70	312.38	2.79	-49.91
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902177	0	32	-1.0	-55.79	285.95	2.20	-53.59
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004902178	0	33	-1.0	-59.83	294.27	-2.54	-62.37
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004902179	0	32	-1.0	-50.61	290.49	0.11	-50.50
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902180	0	32	-1.0	-54.05	295.04	-1.57	-55.62
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004902181	0	30	-1.0	-54.58	285.87	1.13	-53.45
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004902182	0	30	-1.0	-51.13	282.43	-2.53	-53.66
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004902183	0	36	-1.0	-61.57	305.00	1.63	-59.94
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004902184	0	31	-1.0	-60.49	274.70	1.20	-59.29
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004902185	0	37	-1.0	-55.20	307.25	2.31	-52.89
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C(C)=CO1	REAL250004902186	0	34	-1.0	-59.10	308.96	1.83	-57.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004902187	0	38	-1.0	-56.36	307.76	2.75	-53.61
CCSC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902188	0	31	-1.0	-54.02	286.54	1.24	-52.78
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004902189	0	33	-1.0	-56.29	289.60	-0.72	-57.01
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004902190	0	37	-1.0	-53.68	302.89	2.21	-51.47
CC(CC(=O)[N-]S(=O)(=O)C1=NC=CN1C)C(F)F	REAL250004902191	0	30	-1.0	-49.73	273.04	0.94	-48.79
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C(C)C=N1	REAL250004902192	0	33	-1.0	-52.24	294.19	1.23	-51.01
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=NC(C)=N1	REAL250004902193	0	32	-1.0	-55.46	295.55	0.20	-55.26
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=NS1	REAL250004902194	0	27	-1.0	-49.88	265.18	0.09	-49.79
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004902195	0	30	-1.0	-55.83	285.74	-0.52	-56.35
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902196	0	31	-1.0	-54.18	290.97	0.01	-54.17
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004902197	0	29	-1.0	-71.11	285.79	-0.02	-71.13
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004902198	0	36	-1.0	-54.77	305.79	0.61	-54.16
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004902199	0	30	-1.0	-66.65	282.40	0.81	-65.84
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004902200	0	29	-1.0	-49.84	282.35	0.43	-49.41
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902201	0	33	-1.0	-51.23	288.48	1.40	-49.83
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902202	0	28	-1.0	-50.26	274.89	1.20	-49.06
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902203	0	37	-1.0	-53.13	310.20	2.69	-50.44
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004902204	0	37	-1.0	-52.48	315.83	2.93	-49.55
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004902205	0	37	0.0	-47.78	298.49	1.87	-45.91
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004902205	1	37	0.0	-58.82	305.72	1.62	-57.20
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902206	0	34	-1.0	-48.80	302.28	2.40	-46.40
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902207	0	37	-1.0	-50.45	305.91	2.33	-48.12
CCC(CC(=O)[N-]S(=O)(=O)C1=NC=CN1C)OC	REAL250004902208	0	34	-1.0	-52.90	292.15	0.62	-52.28
CCC(CC(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1CCC1	REAL250004902209	0	40	-1.0	-52.54	323.47	3.21	-49.33
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004902210	0	38	-1.0	-50.13	285.65	2.76	-47.37
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004902211	0	33	-1.0	-47.56	289.94	0.73	-46.83
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902212	0	34	-1.0	-54.31	295.93	2.11	-52.20
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)OC=N1	REAL250004902213	0	33	-1.0	-54.52	299.29	-1.54	-56.06
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004902214	0	33	-1.0	-60.90	295.72	1.07	-59.83
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004902215	0	33	-1.0	-52.57	290.81	-0.30	-52.87
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004902216	0	36	-1.0	-57.74	295.92	0.44	-57.30
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004902217	0	30	-1.0	-57.69	268.55	-0.77	-58.46
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004902218	0	32	-1.0	-52.90	277.58	1.76	-51.14
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004902219	0	30	-1.0	-53.09	275.24	0.45	-52.64
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCCC1	REAL250004902220	0	36	-1.0	-55.69	309.07	3.34	-52.35
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004902221	0	31	-1.0	-47.36	286.02	2.56	-44.80
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902222	0	31	-1.0	-55.48	289.77	2.01	-53.47
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004902223	0	37	-1.0	-54.00	313.13	2.54	-51.46
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=NNC1=O	REAL250004902224	0	30	-1.0	-48.79	281.71	-2.22	-51.01
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004902225	0	29	-1.0	-51.56	274.24	0.29	-51.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004902226	0	31	-1.0	-45.96	281.05	0.73	-45.23
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004902227	0	32	-1.0	-55.81	294.54	2.79	-53.02
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004902228	0	33	-1.0	-56.17	289.66	-0.20	-56.37
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004902229	0	36	-1.0	-55.98	306.42	1.39	-54.59
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004902230	0	31	-1.0	-50.17	277.80	1.32	-48.85
CCSCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902231	0	28	-1.0	-52.84	268.09	0.67	-52.17
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004902232	0	30	-1.0	-70.39	280.39	0.52	-69.87
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902233	0	40	-1.0	-51.25	331.24	3.79	-47.46
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004902234	0	32	-1.0	-57.00	281.73	0.68	-56.32
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C2	REAL250004902235	0	36	-1.0	-52.09	306.81	0.70	-51.39
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004902236	0	34	-1.0	-52.52	290.62	0.19	-52.33
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004902237	0	30	-1.0	-58.16	289.48	2.88	-55.28
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004902238	0	36	-1.0	-52.60	296.36	0.24	-52.36
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004902239	0	33	-1.0	-58.02	284.94	-0.18	-58.20
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004902240	0	36	-1.0	-52.66	306.07	0.29	-52.37
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004902241	0	32	-1.0	-52.80	290.05	2.04	-50.76
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004902242	0	32	-1.0	-51.48	289.44	1.55	-49.93
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004902244	0	35	-1.0	-52.74	295.43	2.53	-50.21
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004902245	0	35	-1.0	-53.03	298.50	2.39	-50.64
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=NC=CN1C)C(C)C	REAL250004902246	0	39	-1.0	-53.00	308.15	2.21	-50.79
CC1=C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)SC=C1	REAL250004902247	0	31	-1.0	-52.90	292.97	2.02	-50.88
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004902248	0	32	-1.0	-54.09	278.19	2.00	-52.09
CCC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)N1C=NC=N1	REAL250004902249	0	33	-1.0	-47.89	295.48	2.17	-45.72
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCOC1	REAL250004902250	0	34	-1.0	-52.68	299.38	0.66	-52.02
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004902251	0	33	-1.0	-56.09	293.73	0.20	-55.89
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902252	0	32	-1.0	-54.44	293.42	2.15	-52.29
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004902253	0	32	-1.0	-52.69	279.61	1.86	-50.83
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004902254	0	33	-1.0	-52.89	294.65	1.81	-51.08
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1C	REAL250004902255	0	33	-1.0	-58.82	298.97	-0.69	-59.51
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004902256	0	28	-1.0	-52.07	263.69	-1.05	-53.12
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902257	0	29	-1.0	-55.10	275.46	-1.29	-56.39
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004902258	0	30	-1.0	-53.54	278.98	-1.40	-54.94
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004902259	0	29	-1.0	-56.40	269.15	1.41	-54.99
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004902260	0	26	-1.0	-55.61	259.10	-0.90	-56.51
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)N=N1	REAL250004902261	0	29	-1.0	-54.34	276.91	-1.68	-56.02
CCN1N=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=C1C	REAL250004902262	0	34	-1.0	-64.28	307.02	0.76	-63.52
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004902263	0	35	-1.0	-52.72	297.10	2.73	-49.99
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902264	0	35	-1.0	-56.86	307.73	3.30	-53.56
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004902265	0	30	-1.0	-54.05	268.26	-0.45	-54.50
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004902266	0	38	-1.0	-53.10	320.28	3.26	-49.84
CN1C=C(OCC(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=N1	REAL250004902267	0	32	-1.0	-56.06	297.29	0.02	-56.04
C=CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC1	REAL250004902268	0	32	-1.0	-55.48	278.68	1.92	-53.56
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004902269	0	33	-1.0	-52.65	284.59	-0.30	-52.95
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902270	0	40	-1.0	-54.95	322.68	2.94	-52.01
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=NC=CN3C)C[C@H]12	REAL250004902271	0	32	-1.0	-56.05	283.04	1.87	-54.18
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004902272	0	31	-1.0	-53.57	289.58	1.05	-52.52
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004902273	0	26	-1.0	-51.62	253.00	-0.26	-51.88
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1CCOC1	REAL250004902274	0	35	-1.0	-53.90	297.88	-0.05	-53.95
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004902275	0	32	-1.0	-54.28	277.59	1.83	-52.45
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004902276	0	30	-1.0	-60.35	278.54	0.50	-59.85
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902277	0	35	-1.0	-57.88	295.06	0.73	-57.15
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=NN1C	REAL250004902278	0	31	-1.0	-64.11	284.38	-0.14	-64.25
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C2	REAL250004902279	0	36	-1.0	-53.13	312.66	3.00	-50.13
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004902280	0	38	-1.0	-53.76	307.12	2.90	-50.86
CCCOCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902281	0	37	-1.0	-53.01	322.09	0.94	-52.07
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NC=CN3C)C[C@@H]12	REAL250004902282	0	33	-1.0	-58.76	295.95	0.30	-58.46
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004902283	0	32	-1.0	-59.36	291.30	1.78	-57.58
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004902284	0	35	-1.0	-53.12	290.81	1.09	-52.03
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004902285	0	32	-1.0	-62.62	285.98	1.37	-61.25
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004902286	0	35	-1.0	-53.34	304.87	2.75	-50.59
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004902287	0	34	-1.0	-54.33	306.50	0.44	-53.89
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902288	0	39	-1.0	-53.48	318.86	2.63	-50.85
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004902289	0	38	-1.0	-55.74	320.96	3.12	-52.62
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004902290	0	38	-1.0	-55.77	310.89	2.85	-52.92
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004902291	0	25	-1.0	-52.76	246.61	0.28	-52.48
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004902292	0	25	-1.0	-52.39	245.58	0.32	-52.07
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004902293	0	36	-1.0	-54.64	306.26	0.53	-54.11
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NC=CN3C)C[C@@H]12	REAL250004902294	0	32	-1.0	-56.19	283.55	1.96	-54.23
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004902295	0	28	-1.0	-58.04	261.91	0.61	-57.43
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004902296	0	31	-1.0	-52.21	274.68	1.35	-50.86
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004902297	0	32	-1.0	-49.47	282.28	-0.63	-50.10
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004902298	0	36	-1.0	-56.91	306.33	1.69	-55.22
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004902299	0	30	-1.0	-52.16	268.82	-0.91	-53.07
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004902300	0	30	-1.0	-57.32	282.88	-2.02	-59.34
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)[C@H]1C	REAL250004902301	0	31	-1.0	-53.46	264.77	1.30	-52.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004902302	0	31	-1.0	-53.32	288.59	1.63	-51.69
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902303	0	32	-1.0	-52.94	274.15	-0.67	-53.61
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004902304	0	36	-1.0	-53.07	300.04	1.46	-51.61
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004902305	0	33	-1.0	-50.83	301.22	-0.30	-51.13
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004902306	0	36	-1.0	-58.17	307.74	1.94	-56.23
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004902307	0	40	-1.0	-53.41	317.10	2.87	-50.54
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004902308	0	32	-1.0	-58.77	288.73	3.09	-55.68
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004902309	0	28	-1.0	-59.42	258.26	1.01	-58.41
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004902310	0	28	-1.0	-44.85	272.40	-0.13	-44.98
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004902311	0	36	-1.0	-52.83	302.17	0.46	-52.37
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004902312	0	34	-1.0	-53.39	299.58	1.41	-51.98
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004902313	0	33	-1.0	-54.65	290.07	1.08	-53.57
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004902314	0	38	-1.0	-55.01	319.61	3.24	-51.77
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004902315	0	35	-1.0	-53.93	294.88	2.21	-51.72
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004902316	0	35	-1.0	-55.89	296.21	2.60	-53.29
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004902317	0	33	-1.0	-52.19	289.10	1.43	-50.76
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=NO1	REAL250004902318	0	33	-1.0	-58.41	298.70	1.10	-57.31
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004902319	0	27	-1.0	-56.56	258.54	1.20	-55.36
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902320	0	35	-1.0	-49.33	300.63	-1.72	-51.05
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=CS1	REAL250004902321	0	31	-1.0	-55.34	290.76	2.14	-53.20
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004902322	0	37	0.0	-61.67	308.72	1.80	-59.87
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004902323	0	33	-1.0	-53.91	287.72	1.18	-52.73
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004902324	0	33	-1.0	-51.17	291.71	1.69	-49.48
C#CCOCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902325	0	27	-1.0	-55.85	263.92	0.22	-55.63
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004902326	0	27	-1.0	-55.71	257.99	1.24	-54.47
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004902327	0	26	-1.0	-51.55	248.97	-4.12	-55.67
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004902328	0	33	-1.0	-53.39	291.79	-1.72	-55.11
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004902329	0	25	-1.0	-51.10	263.22	0.11	-50.99
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004902330	0	33	-1.0	-56.02	282.16	2.23	-53.79
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004902331	0	32	-1.0	-54.81	286.62	2.02	-52.79
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=CN1C	REAL250004902332	0	32	-1.0	-63.71	290.58	1.67	-62.04
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004902333	0	27	-1.0	-54.27	261.36	-2.97	-57.24
C=CCCS(=O)(=O)[N-]C(=O)COCCCCCC	REAL250004902334	0	40	-1.0	-49.93	343.21	3.77	-46.16
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)S1	REAL250004902335	0	29	-1.0	-49.15	289.22	-1.38	-50.53
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(CC)C=C1	REAL250004902336	0	40	-1.0	-47.63	346.94	5.64	-41.99
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004902337	0	25	-1.0	-46.55	259.75	1.32	-45.23
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004902338	0	32	-1.0	-53.89	296.28	1.74	-52.15
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004902339	0	31	-1.0	-46.56	294.03	3.13	-43.43
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004902340	0	28	-1.0	-45.64	272.96	2.93	-42.71
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(F)=C1	REAL250004902341	0	32	-1.0	-50.92	295.90	2.20	-48.72
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)S1	REAL250004902342	0	31	-1.0	-52.42	291.55	3.08	-49.34
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004902343	0	32	-1.0	-51.86	297.13	2.91	-48.95
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004902344	0	34	-1.0	-59.50	309.48	-1.11	-60.61
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004902345	0	29	-1.0	-50.56	281.12	3.20	-47.36
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004902346	0	31	-1.0	-47.38	289.06	3.46	-43.92
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004902347	0	37	-1.0	-48.10	302.49	3.64	-44.46
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004902348	0	31	-1.0	-49.17	296.56	3.82	-45.35
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(CC)=C1	REAL250004902349	0	38	-1.0	-51.60	334.46	4.63	-46.97
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1	REAL250004902350	0	35	-1.0	-51.27	312.98	3.86	-47.41
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004902351	0	28	-1.0	-44.63	273.10	2.95	-41.68
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1OC	REAL250004902352	0	35	-1.0	-52.69	310.97	2.75	-49.94
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C([N+](=O)[O-])=C1	REAL250004902353	0	33	-1.0	-52.88	304.43	3.99	-48.89
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(OC)C=C1	REAL250004902354	0	38	-1.0	-47.76	333.56	3.50	-44.26
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004902355	0	35	-1.0	-61.67	314.40	4.41	-57.26
C=CCCS(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004902356	0	30	-1.0	-55.06	286.53	0.75	-54.31
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1	REAL250004902357	0	31	-1.0	-51.03	290.25	3.19	-47.84
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(CC)C=C1	REAL250004902358	0	38	-1.0	-50.67	335.46	5.35	-45.32
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004902359	0	34	-1.0	-49.00	304.06	4.07	-44.93
C=CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC(C)=C1	REAL250004902360	0	38	-1.0	-52.58	330.61	4.45	-48.13
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1	REAL250004902361	0	31	-1.0	-49.15	286.97	3.52	-45.63
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(OC)=C1	REAL250004902362	0	35	-1.0	-52.49	309.80	2.84	-49.65
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1F	REAL250004902363	0	28	-1.0	-51.88	281.56	3.38	-48.50
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CCCC)C=C1	REAL250004902364	0	40	-1.0	-52.00	346.16	5.81	-46.19
C=CCCS(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004902365	0	33	-1.0	-53.50	307.56	1.13	-52.37
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004902366	0	31	-1.0	-47.03	287.38	-0.46	-47.49
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CN1C	REAL250004902367	0	34	-1.0	-49.44	309.51	3.22	-46.22
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004902368	0	35	-1.0	-50.29	288.66	3.24	-47.05
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004902369	0	28	-1.0	-52.30	272.81	3.28	-49.02
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004902370	0	28	-1.0	-46.89	266.67	2.88	-44.01
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004902371	0	28	-1.0	-47.10	277.00	3.33	-43.77
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004902372	0	28	-1.0	-47.36	272.88	2.51	-44.85
C=CCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004902373	0	33	-1.0	-57.09	302.38	3.07	-54.02
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004902374	0	40	-1.0	-52.03	336.39	5.13	-46.90
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004902375	0	30	-1.0	-43.25	288.45	3.48	-39.77
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004902376	0	28	-1.0	-50.42	268.37	2.37	-48.05
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004902377	0	28	-1.0	-51.51	273.26	2.53	-48.98
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004902378	0	28	-1.0	-50.18	277.01	3.32	-46.86
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004902379	0	29	-1.0	-51.36	275.22	2.09	-49.27
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004902380	0	32	-1.0	-51.03	289.68	2.12	-48.91
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004902381	0	28	-1.0	-57.00	264.83	2.87	-54.13
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(NC(C)=O)C=C1	REAL250004902382	0	35	-1.0	-59.20	316.27	1.72	-57.48
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004902383	0	34	-1.0	-47.87	304.05	4.20	-43.67
C=CCCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004902384	0	35	-1.0	-53.59	314.56	3.45	-50.14
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=C1	REAL250004902385	0	37	-1.0	-52.02	320.43	4.73	-47.29
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004902386	0	34	-1.0	-45.35	310.47	4.27	-41.08
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1F	REAL250004902387	0	32	-1.0	-54.85	294.22	2.17	-52.68
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004902388	0	31	-1.0	-52.90	298.46	4.15	-48.75
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2C=CC(C)=CC2=N1	REAL250004902389	0	34	-1.0	-60.38	310.27	3.79	-56.59
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(COC)=C1	REAL250004902390	0	35	-1.0	-54.63	315.34	2.53	-52.10
C=CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2S1	REAL250004902391	0	33	-1.0	-50.31	305.61	4.24	-46.07
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004902392	0	29	-1.0	-49.40	283.87	1.63	-47.77
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004902393	0	29	-1.0	-50.03	281.41	3.18	-46.85
C=CCCS(=O)(=O)[N-]C(=O)C1C(C=C(C)C)C1(C)C	REAL250004902394	0	41	-1.0	-49.66	344.46	4.87	-44.79
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(OC)=C1	REAL250004902395	0	38	-1.0	-49.33	333.56	3.50	-45.83
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(C)=C1	REAL250004902396	0	37	-1.0	-48.02	325.46	4.87	-43.15
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004902397	0	32	-1.0	-55.04	289.76	2.11	-52.93
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1	REAL250004902398	0	35	-1.0	-48.72	312.16	2.69	-46.03
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004902399	0	31	-1.0	-50.68	286.30	1.49	-49.19
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004902400	0	29	-1.0	-46.47	281.08	3.21	-43.26
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004902401	0	31	-1.0	-51.39	276.33	3.43	-47.96
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC(OC)=C1	REAL250004902402	0	36	-1.0	-54.67	319.21	1.43	-53.24
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004902403	0	34	-1.0	-51.82	297.71	4.09	-47.73
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004902404	0	34	-1.0	-53.91	303.08	4.13	-49.78
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1	REAL250004902405	0	31	-1.0	-45.53	299.38	3.91	-41.62
C=CCCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004902406	0	37	-1.0	-47.39	309.25	3.82	-43.57
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)C=C1	REAL250004902407	0	35	-1.0	-50.93	311.54	3.06	-47.87
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004902408	0	28	-1.0	-50.90	266.69	2.88	-48.02
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004902409	0	31	-1.0	-45.65	289.06	3.46	-42.19
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL250004902410	0	33	-1.0	-43.52	304.42	3.99	-39.53
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004902411	0	28	-1.0	-50.11	271.22	2.94	-47.17
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1OC	REAL250004902412	0	38	-1.0	-51.92	332.38	3.56	-48.36
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(C)=C1	REAL250004902413	0	37	-1.0	-49.97	321.07	4.60	-45.37
C=CCCS(=O)(=O)[N-]C(=O)COC1=C(C)C=CC=C1C	REAL250004902414	0	38	-1.0	-52.63	333.32	4.65	-47.98
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004902415	0	31	-1.0	-54.89	294.49	4.05	-50.84
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C#N	REAL250004902416	0	33	-1.0	-57.84	311.41	4.13	-53.71
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)C=C1C	REAL250004902417	0	40	-1.0	-48.03	340.80	5.34	-42.69
C=CCCS(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1C	REAL250004902418	0	40	-1.0	-50.14	344.91	2.93	-47.21
C=CCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1C	REAL250004902419	0	37	-1.0	-52.52	324.54	2.18	-50.34
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004902420	0	31	-1.0	-51.58	280.22	0.95	-50.63
C=CCCS(=O)(=O)[N-]C(=O)CCN1N=C(C)C=C1C	REAL250004902421	0	37	-1.0	-48.06	327.59	2.45	-45.61
C=CCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)C(C)(C)C	REAL250004902422	0	40	-1.0	-45.82	340.60	0.99	-44.83
C=CCCS(=O)(=O)[N-]C(=O)CCNC(=O)C(C)(C)C	REAL250004902423	0	40	-1.0	-53.94	342.18	0.78	-53.16
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=NN1	REAL250004902424	0	34	-1.0	-46.16	306.29	1.21	-44.95
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(SC)=CC=C1C	REAL250004902425	0	35	-1.0	-51.89	316.47	4.44	-47.45
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004902426	0	30	-1.0	-55.74	277.72	1.52	-54.22
C=CCCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004902427	0	30	-1.0	-65.13	283.98	1.65	-63.48
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(OC)=C1	REAL250004902428	0	36	-1.0	-52.34	318.89	2.03	-50.31
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1	REAL250004902429	0	34	-1.0	-52.30	303.16	4.25	-48.05
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(Cl)=C1	REAL250004902430	0	32	-1.0	-49.20	309.31	4.42	-44.78
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(OC)=C1	REAL250004902431	0	36	-1.0	-52.03	322.06	3.20	-48.83
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004902432	0	34	-1.0	-51.56	297.70	4.11	-47.45
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004902433	0	31	-1.0	-51.68	288.08	3.43	-48.25
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C	REAL250004902434	0	35	-1.0	-51.53	311.65	3.90	-47.63
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004902435	0	31	-1.0	-53.41	281.68	3.47	-49.94
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004902436	0	34	-1.0	-54.08	298.65	4.01	-50.07
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1C	REAL250004902437	0	33	-1.0	-48.72	298.51	3.93	-44.79
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1[N+](=O)[O-]	REAL250004902438	0	33	-1.0	-57.80	303.34	3.73	-54.07
C=CCCS(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004902439	0	31	-1.0	-46.70	296.30	2.09	-44.61
C=CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=C1	REAL250004902440	0	35	-1.0	-52.19	309.21	3.79	-48.40
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=C1	REAL250004902441	0	35	-1.0	-50.77	312.16	2.69	-48.08
C=CCCS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004902442	0	40	-1.0	-47.42	324.83	4.37	-43.05
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC2=C1CCCC2	REAL250004902443	0	35	-1.0	-53.49	311.06	4.27	-49.22
C=CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004902444	0	34	-1.0	-48.40	315.78	4.07	-44.33
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(CC)S1	REAL250004902445	0	34	-1.0	-52.19	313.09	3.87	-48.32
C=CCCS(=O)(=O)[N-]C(=O)CSC1=CC=C(C)C=C1	REAL250004902446	0	35	-1.0	-48.57	322.58	4.54	-44.03
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004902447	0	34	-1.0	-51.64	306.04	3.31	-48.33
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=C(C)S1	REAL250004902448	0	34	-1.0	-52.51	312.10	3.81	-48.70
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)S1	REAL250004902449	0	30	-1.0	-49.56	285.38	1.16	-48.40
C=CCCS(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004902450	0	34	-1.0	-57.89	309.39	0.85	-57.04
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)S1	REAL250004902451	0	30	-1.0	-48.74	295.29	2.33	-46.41
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004902452	0	28	-1.0	-50.43	281.55	3.39	-47.04
C=CCCS(=O)(=O)[N-]C(=O)C1CCCN(C(N)=O)C1	REAL250004902453	0	37	-1.0	-54.63	312.51	-0.81	-55.44
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004902454	0	31	-1.0	-51.35	282.92	2.30	-49.05
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004902455	0	33	-1.0	-44.62	310.87	4.06	-40.56
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(OC)C=C1	REAL250004902456	0	36	-1.0	-50.72	321.07	2.47	-48.25
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C	REAL250004902457	0	35	-1.0	-51.42	310.12	4.43	-46.99
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C)=C1	REAL250004902458	0	35	-1.0	-51.72	312.98	3.86	-47.86
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC(C)=CC(C)=C1	REAL250004902459	0	38	-1.0	-51.96	334.39	4.52	-47.44
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1OC	REAL250004902460	0	36	-1.0	-56.87	320.82	2.94	-53.93
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C(C)=C1	REAL250004902461	0	38	-1.0	-51.97	329.97	4.40	-47.57
C=CCCS(=O)(=O)[N-]C(=O)CCOC1=CC=C(C)C=C1	REAL250004902462	0	38	-1.0	-46.84	333.93	3.70	-43.14
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(CC)C=C1	REAL250004902463	0	38	-1.0	-50.89	334.46	4.63	-46.26
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C#N	REAL250004902464	0	33	-1.0	-58.79	311.80	3.59	-55.20
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CSC)C=C1	REAL250004902465	0	35	-1.0	-52.52	326.39	4.70	-47.82
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004902466	0	32	-1.0	-47.96	297.98	3.25	-44.71
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004902467	0	25	-1.0	-45.90	268.48	2.36	-43.54
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(C)=C1	REAL250004902468	0	35	-1.0	-51.03	313.99	4.57	-46.46
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C(C)=C1	REAL250004902469	0	41	-1.0	-58.11	336.65	4.43	-53.68
C=CCCS(=O)(=O)[N-]C(=O)C1CCN(C(C)=O)CC1	REAL250004902470	0	38	-1.0	-53.65	320.14	1.79	-51.86
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2C(=N1)C=CC=C2C	REAL250004902471	0	34	-1.0	-61.07	309.59	3.63	-57.44
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004902472	0	34	-1.0	-48.96	299.41	3.88	-45.08
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004902473	0	34	-1.0	-68.48	309.30	-1.10	-69.58
C=CCCS(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004902474	0	31	-1.0	-57.87	286.83	2.02	-55.85
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004902475	0	35	-1.0	-54.19	305.83	4.72	-49.47
C=CCCS(=O)(=O)[N-]C(=O)CCC1=C(C)ON=C1C	REAL250004902476	0	36	-1.0	-45.94	321.18	2.96	-42.98
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)C=C1	REAL250004902477	0	35	-1.0	-52.49	315.33	2.54	-49.95
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004902478	0	32	-1.0	-53.67	294.76	-0.40	-54.07
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCCC2=C1	REAL250004902479	0	38	-1.0	-50.32	328.17	5.30	-45.02
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004902480	0	34	-1.0	-50.67	309.62	4.23	-46.44
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C)C=C1C	REAL250004902481	0	38	-1.0	-51.38	333.05	4.57	-46.81
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004902482	0	38	-1.0	-50.08	316.67	5.60	-44.48
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)C)C=C1	REAL250004902483	0	38	-1.0	-51.02	329.43	3.68	-47.34
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004902484	0	31	-1.0	-52.83	289.75	3.09	-49.74
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004902485	0	38	-1.0	-53.90	322.98	5.30	-48.60
C=CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1	REAL250004902486	0	37	-1.0	-47.33	317.49	4.60	-42.73
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)S1	REAL250004902487	0	35	-1.0	-52.66	315.07	4.36	-48.30
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004902488	0	32	-1.0	-52.79	297.35	3.76	-49.03
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)C2=CC=CC=C2O1	REAL250004902489	0	34	-1.0	-53.56	307.51	3.74	-49.82
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)C=C1	REAL250004902490	0	34	-1.0	-48.14	315.03	3.48	-44.66
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OCC)C=C1	REAL250004902491	0	38	-1.0	-48.46	334.01	3.62	-44.84
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)C=C1	REAL250004902492	0	35	-1.0	-51.02	313.98	4.58	-46.44
C=CCCS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004902493	0	29	-1.0	-43.65	272.14	-2.49	-46.14
C=CCCS(=O)(=O)[N-]C(=O)CN1CCCS1(=O)=O	REAL250004902494	0	33	-1.0	-60.52	305.25	-1.78	-62.30
C=CCCS(=O)(=O)[N-]C(=O)CCSCC	REAL250004902495	0	31	-1.0	-45.31	288.84	2.53	-42.78
C=CCCS(=O)(=O)[N-]C(=O)CC1=CN2C=CC=CC2=N1	REAL250004902496	0	34	-1.0	-63.15	308.76	4.00	-59.15
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)O1	REAL250004902497	0	31	-1.0	-52.26	286.09	2.32	-49.94
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004902498	0	32	-1.0	-63.27	294.78	-0.40	-63.67
C=CCCS(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004902499	0	35	-1.0	-48.46	301.35	0.95	-47.51
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC=C)C=C1	REAL250004902500	0	36	-1.0	-50.53	324.45	3.64	-46.89
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC=C	REAL250004902501	0	36	-1.0	-59.25	322.36	4.71	-54.54
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004902502	0	31	-1.0	-46.26	285.09	1.59	-44.67
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1COC	REAL250004902503	0	35	-1.0	-50.75	308.15	2.67	-48.08
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)N=C1	REAL250004902504	0	34	-1.0	-52.12	302.56	1.69	-50.43
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CCC)N(C)N=C1	REAL250004902505	0	37	-1.0	-52.66	324.06	2.46	-50.20
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1CC	REAL250004902506	0	40	-1.0	-48.93	343.24	3.68	-45.25
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=NN1	REAL250004902507	0	31	-1.0	-46.42	284.79	0.44	-45.98
C=CCCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004902508	0	35	-1.0	-49.36	300.56	1.50	-47.86
C=CCCS(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004902509	0	30	-1.0	-49.08	293.04	1.56	-47.52
C=CCCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004902510	0	30	-1.0	-45.44	276.76	2.09	-43.35
C=CCCS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004902511	0	38	-1.0	-50.66	319.11	3.29	-47.37
C=CCCS(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004902512	0	31	-1.0	-43.66	297.74	0.91	-42.75
C=CCCS(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004902513	0	39	-1.0	-48.40	335.25	0.90	-47.50
C=CCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004902514	0	32	-1.0	-53.63	292.89	0.40	-53.23
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(C)=O)C=C1	REAL250004902515	0	36	-1.0	-50.11	323.17	3.79	-46.32
C=CCCS(=O)(=O)[N-]C(=O)CC1=C(C)N=C(C)NC1=O	REAL250004902516	0	36	-1.0	-61.13	321.47	0.64	-60.49
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)NC1=O	REAL250004902517	0	31	-1.0	-51.80	288.49	-0.82	-52.62
C=CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004902518	0	34	-1.0	-55.30	298.93	2.66	-52.64
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004902519	0	28	-1.0	-41.74	277.22	2.04	-39.70
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004902520	0	32	-1.0	-48.42	295.23	1.56	-46.86
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004902521	0	37	-1.0	-46.82	323.68	1.57	-45.25
C=CCCS(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004902522	0	32	-1.0	-65.98	299.87	3.31	-62.67
C=CCCS(=O)(=O)[N-]C(=O)CC(C)N1N=C(C)C=C1C	REAL250004902523	0	40	-1.0	-46.42	343.24	3.05	-43.37
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004902524	0	31	-1.0	-52.88	281.68	3.49	-49.39
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004902525	0	34	-1.0	-54.13	306.37	5.08	-49.05
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1OC	REAL250004902526	0	36	-1.0	-56.99	318.65	2.96	-54.03
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1OC	REAL250004902527	0	36	-1.0	-56.63	316.98	2.52	-54.11
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC	REAL250004902528	0	35	-1.0	-58.64	309.46	4.13	-54.51
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004902529	0	34	-1.0	-52.14	293.15	3.97	-48.17
C=CCCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004902530	0	28	-1.0	-46.93	272.64	2.34	-44.59
C=CCCS(=O)(=O)[N-]C(=O)C(CC)CCCC	REAL250004902531	0	39	-1.0	-47.33	320.16	4.52	-42.81
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1OC	REAL250004902532	0	36	-1.0	-56.13	320.94	3.28	-52.85
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004902533	0	32	-1.0	-57.38	302.49	3.98	-53.40
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C(C)=C1	REAL250004902534	0	40	-1.0	-60.54	335.82	2.72	-57.82
C=CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004902535	0	38	-1.0	-50.39	320.02	5.47	-44.92
C=CCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004902536	0	36	-1.0	-46.80	313.55	3.23	-43.57
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004902537	0	34	-1.0	-56.79	301.73	5.02	-51.77
C=CCCS(=O)(=O)[N-]C(=O)C(CC)C1=CC=CC=C1	REAL250004902538	0	37	-1.0	-49.60	319.14	4.59	-45.01
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)(C)C)N=C1	REAL250004902539	0	40	-1.0	-52.22	333.06	2.73	-49.49
C=CCCS(=O)(=O)[N-]C(=O)CCNC(=O)OCC	REAL250004902540	0	35	-1.0	-50.26	316.14	-0.94	-51.20
C=CCCS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=C1	REAL250004902541	0	35	-1.0	-46.96	322.85	4.66	-42.30
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCCC)C=C1	REAL250004902542	0	38	-1.0	-50.31	333.04	3.86	-46.45
C=CCCS(=O)(=O)[N-]C(=O)CSCCOC	REAL250004902543	0	32	-1.0	-47.10	300.84	0.81	-46.29
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C#N)=C1	REAL250004902544	0	33	-1.0	-51.35	312.41	3.58	-47.77
C=CCCS(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004902545	0	43	-1.0	-47.51	346.33	5.14	-42.37
C=CCCS(=O)(=O)[N-]C(=O)C(CC)OC1=CC=CC=C1	REAL250004902546	0	38	-1.0	-52.76	324.32	4.39	-48.37
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1[N+](=O)[O-]	REAL250004902547	0	33	-1.0	-63.57	307.19	5.22	-58.35
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004902548	0	29	-1.0	-43.80	266.67	1.41	-42.39
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1CC	REAL250004902549	0	32	-1.0	-43.48	285.47	2.09	-41.39
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C(C)C	REAL250004902550	0	35	-1.0	-45.24	309.61	2.65	-42.59
C=CCCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1	REAL250004902551	0	38	-1.0	-49.86	334.02	3.79	-46.07
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C1)C2=O	REAL250004902552	0	40	-1.0	-49.77	321.85	3.44	-46.33
C=CCCS(=O)(=O)[N-]C(=O)C(CCC)C1=CC=CC=C1	REAL250004902553	0	40	-1.0	-49.62	340.63	5.36	-44.26
C=CCCS(=O)(=O)[N-]C(=O)CCCCCNC(C)=O	REAL250004902554	0	40	-1.0	-52.21	347.64	1.10	-51.11
C=CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004902555	0	35	-1.0	-50.14	303.78	5.22	-44.92
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1C	REAL250004902556	0	34	-1.0	-54.01	308.01	2.96	-51.05
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004902557	0	32	-1.0	-53.79	284.50	3.16	-50.63
C=CCCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004902558	0	31	-1.0	-50.32	294.51	3.40	-46.92
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004902559	0	31	-1.0	-42.16	290.07	4.11	-38.05
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(COC)O1	REAL250004902560	0	32	-1.0	-52.85	298.27	0.60	-52.25
C=CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=C(C)C=C1	REAL250004902561	0	38	-1.0	-52.03	330.61	4.46	-47.57
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SC	REAL250004902562	0	32	-1.0	-54.77	296.00	3.77	-51.00
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C(OC)=C1	REAL250004902563	0	38	-1.0	-49.58	332.23	3.44	-46.14
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1	REAL250004902564	0	35	-1.0	-46.25	324.91	4.59	-41.66
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1C	REAL250004902565	0	31	-1.0	-48.05	282.72	3.50	-44.55
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004902566	0	33	-1.0	-51.62	296.16	2.66	-48.96
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004902567	0	32	-1.0	-46.75	293.26	1.20	-45.55
C=CCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)(C)C	REAL250004902568	0	42	-1.0	-47.30	328.58	3.93	-43.37
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004902569	0	35	-1.0	-58.02	304.66	3.27	-54.75
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004902570	0	31	-1.0	-47.48	284.80	2.31	-45.17
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=C1OC	REAL250004902571	0	36	-1.0	-58.45	317.05	2.49	-55.96
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004902572	0	31	-1.0	-46.88	294.28	3.29	-43.59
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC(C)C)C=C1	REAL250004902573	0	40	-1.0	-52.08	341.40	5.49	-46.59
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)C=C1	REAL250004902574	0	32	-1.0	-50.32	300.33	3.81	-46.51
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004902575	0	30	-1.0	-46.59	281.44	1.57	-45.02
C=CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004902576	0	35	-1.0	-51.78	317.13	3.68	-48.10
C=CCCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004902577	0	38	-1.0	-52.66	337.11	4.43	-48.23
C=CCCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004902578	0	35	-1.0	-50.81	302.16	2.68	-48.13
C=CCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)CC	REAL250004902579	0	34	-1.0	-45.67	302.17	-0.25	-45.92
C=CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1C	REAL250004902580	0	31	-1.0	-50.01	302.50	1.38	-48.63
C=CCCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004902581	0	31	-1.0	-47.00	285.04	1.38	-45.62
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004902582	0	36	-1.0	-49.88	318.55	3.23	-46.65
C=CCCS(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O	REAL250004902583	0	32	-1.0	-44.16	297.01	-2.10	-46.26
C=CCCS(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004902584	0	38	-1.0	-49.05	335.76	1.11	-47.94
C=CCCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004902585	0	31	-1.0	-48.96	285.44	2.36	-46.60
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCCC)=C1	REAL250004902586	0	38	-1.0	-54.52	333.11	3.83	-50.69
C=CCCS(=O)(=O)[N-]C(=O)CSCCCC	REAL250004902587	0	34	-1.0	-48.18	310.17	3.31	-44.87
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004902588	0	28	-1.0	-51.91	271.24	2.94	-48.97
C=CCCS(=O)(=O)[N-]C(=O)C1C2CC3CC(C2)CC1C3	REAL250004902589	0	42	-1.0	-51.27	319.25	4.49	-46.78
C=CCCS(=O)(=O)[N-]C(=O)COC1=NOC(C)=C1	REAL250004902590	0	31	-1.0	-52.43	291.40	0.13	-52.30
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C=NOC)C=C1	REAL250004902591	0	35	-1.0	-51.70	323.72	2.93	-48.77
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1OC	REAL250004902592	0	32	-1.0	-54.27	294.00	3.28	-50.99
C=CCCS(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004902593	0	34	-1.0	-56.17	307.86	2.47	-53.70
C=CCCS(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004902594	0	36	-1.0	-55.11	319.37	-2.48	-57.59
C=CCCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004902595	0	34	-1.0	-49.37	302.04	2.84	-46.53
C=CCCS(=O)(=O)[N-]C(=O)CC1=C(C)ON=C1C	REAL250004902596	0	33	-1.0	-48.13	299.78	2.16	-45.97
C=CCCS(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004902597	0	37	-1.0	-45.00	320.04	0.14	-44.86
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1CC	REAL250004902598	0	33	-1.0	-47.36	302.86	2.32	-45.04
C=CCCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004902599	0	36	-1.0	-50.83	311.73	1.93	-48.90
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1SCC	REAL250004902600	0	35	-1.0	-55.16	317.46	4.62	-50.54
C=CCCS(=O)(=O)[N-]C(=O)C(C)SC1=CC=CC=C1	REAL250004902601	0	35	-1.0	-50.61	324.37	4.57	-46.04
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)ON=C1C	REAL250004902602	0	36	-1.0	-47.85	323.09	2.94	-44.91
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004902603	0	31	-1.0	-69.56	286.92	1.60	-67.96
C=CCCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004902603	1	31	-1.0	-55.62	284.70	1.58	-54.04
C=CCCS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004902604	0	25	-1.0	-44.26	266.16	2.22	-42.04
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CSC)O1	REAL250004902605	0	32	-1.0	-52.72	309.33	2.76	-49.96
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)S1	REAL250004902606	0	31	-1.0	-51.31	294.78	3.32	-47.99
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1OC	REAL250004902607	0	38	-1.0	-53.17	332.37	3.42	-49.75
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C(C)=C1	REAL250004902608	0	38	-1.0	-57.96	326.40	4.16	-53.80
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1OC	REAL250004902609	0	35	-1.0	-58.39	309.00	3.87	-54.52
C=CCCS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004902610	0	34	-1.0	-49.21	304.43	-1.01	-50.22
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004902611	0	30	-1.0	-62.02	284.49	4.27	-57.75
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004902612	0	30	-1.0	-52.15	288.47	3.47	-48.68
C=CCCS(=O)(=O)[N-]C(=O)CCCCCCCC	REAL250004902613	0	42	-1.0	-47.25	351.63	5.08	-42.17
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C([N+](=O)[O-])=C1	REAL250004902614	0	32	-1.0	-53.26	300.80	1.56	-51.70
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004902615	0	32	-1.0	-58.08	287.60	3.21	-54.87
C=CCCS(=O)(=O)[N-]C(=O)CCCCCCC	REAL250004902616	0	39	-1.0	-47.02	330.13	4.30	-42.72
C=CCCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)C1)C2	REAL250004902617	0	42	-1.0	-52.43	324.83	4.61	-47.82
C=CCCS(=O)(=O)[N-]C(=O)CCCCCCCCC	REAL250004902618	0	45	-1.0	-47.29	373.13	5.86	-41.43
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004902619	0	37	-1.0	-50.37	315.27	4.30	-46.07
C=CCCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CC=C1	REAL250004902620	0	35	-1.0	-52.29	314.99	3.43	-48.86
C=CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004902621	0	37	-1.0	-48.82	325.55	4.98	-43.84
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1C	REAL250004902622	0	40	-1.0	-48.74	341.46	3.43	-45.31
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)OC)=C1	REAL250004902623	0	34	-1.0	-56.84	315.05	3.47	-53.37
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1	REAL250004902624	0	34	-1.0	-46.54	303.62	0.98	-45.56
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1	REAL250004902625	0	33	-1.0	-48.54	312.39	3.59	-44.95
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC=C1CC	REAL250004902626	0	38	-1.0	-51.93	333.27	4.65	-47.28
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004902627	0	31	-1.0	-60.81	289.01	3.13	-57.68
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(OC)=C1	REAL250004902628	0	36	-1.0	-53.56	321.06	2.48	-51.08
C=CCCS(=O)(=O)[N-]C(=O)CSCCC	REAL250004902629	0	31	-1.0	-48.36	288.67	2.53	-45.83
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(C)C)N=C1	REAL250004902630	0	37	-1.0	-47.18	329.37	1.37	-45.81
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=C1	REAL250004902631	0	31	-1.0	-49.84	287.63	-0.48	-50.32
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004902632	0	27	-1.0	-46.05	272.31	1.46	-44.59
C=CCCS(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004902633	0	30	-1.0	-61.93	283.81	-2.69	-64.62
C=CCCS(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004902634	0	30	-1.0	-57.14	293.32	2.51	-54.63
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004902635	0	31	-1.0	-57.64	285.64	2.06	-55.58
C=CCCS(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004902636	0	36	-1.0	-49.83	303.64	4.27	-45.56
C=CCCS(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004902637	0	31	-1.0	-44.08	302.11	1.88	-42.20
C=CCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1	REAL250004902638	0	35	-1.0	-49.27	312.61	4.66	-44.61
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004902639	0	31	-1.0	-48.38	281.15	1.55	-46.83
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC)=C1	REAL250004902640	0	35	-1.0	-54.92	311.61	3.03	-51.89
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004902641	0	34	-1.0	-49.59	306.87	1.98	-47.61
C=CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004902642	0	24	-1.0	-49.43	260.36	0.30	-49.13
C=CCCS(=O)(=O)[N-]C(=O)CNC(=O)CC(C)(C)C	REAL250004902643	0	40	-1.0	-43.74	334.80	0.79	-42.95
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCOC2=C1	REAL250004902644	0	34	-1.0	-49.54	308.72	2.05	-47.49
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CS1	REAL250004902645	0	34	-1.0	-51.26	308.07	3.65	-47.61
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(OC)=C1	REAL250004902646	0	38	-1.0	-49.73	329.09	3.20	-46.53
C=CCCS(=O)(=O)[N-]C(=O)C(C)SCCCC	REAL250004902647	0	37	-1.0	-49.31	328.62	3.88	-45.43
C=CCCS(=O)(=O)[N-]C(=O)CCOCC1=CC=CC=C1	REAL250004902648	0	38	-1.0	-46.61	338.08	3.49	-43.12
C=CCCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004902649	0	35	-1.0	-50.96	315.82	4.87	-46.09
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(C)=CC=C2O1	REAL250004902650	0	34	-1.0	-52.35	311.13	3.77	-48.58
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1C	REAL250004902651	0	35	-1.0	-51.98	310.82	4.77	-47.21
C=CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(F)C=C1	REAL250004902652	0	37	-1.0	-45.09	323.90	4.66	-40.43
C=CCCS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004902653	0	30	-1.0	-47.91	288.84	1.31	-46.60
C=CCCS(=O)(=O)[N-]C(=O)CSCCC(C)C	REAL250004902654	0	37	-1.0	-48.05	327.73	3.82	-44.23
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC#N	REAL250004902655	0	33	-1.0	-63.29	308.81	3.90	-59.39
C=CCCS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004902656	0	37	-1.0	-51.17	319.04	2.81	-48.36
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2O1	REAL250004902657	0	34	-1.0	-52.92	310.54	3.92	-49.00
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)S1	REAL250004902658	0	31	-1.0	-48.28	294.76	3.30	-44.98
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CC)C=CS1	REAL250004902659	0	31	-1.0	-50.47	288.85	3.09	-47.38
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CS1	REAL250004902660	0	29	-1.0	-59.84	287.29	-1.50	-61.34
C=CCCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004902661	0	27	-1.0	-62.95	264.17	-2.49	-65.44
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004902662	0	35	-1.0	-54.74	302.77	4.67	-50.07
C=CCCS(=O)(=O)[N-]C(=O)C(OCC)C1=CC=CC=C1	REAL250004902663	0	38	-1.0	-52.97	336.85	4.38	-48.59
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)C	REAL250004902664	0	37	-1.0	-53.39	324.28	2.38	-51.01
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004902665	0	31	-1.0	-50.55	291.98	0.34	-50.21
C=CCCS(=O)(=O)[N-]C(=O)CC1=CSC(CC)=N1	REAL250004902666	0	33	-1.0	-53.97	309.57	2.01	-51.96
C=CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(C)=C2)CC1	REAL250004902667	0	38	-1.0	-50.67	325.21	5.89	-44.78
C=CCCS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004902668	0	35	-1.0	-51.19	308.87	2.94	-48.25
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004902669	0	40	-1.0	-48.34	319.47	4.11	-44.23
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(COC)=N1	REAL250004902670	0	31	-1.0	-55.31	301.59	-0.61	-55.92
C=CCCS(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004902671	0	38	-1.0	-46.90	322.08	4.66	-42.24
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)S1	REAL250004902672	0	30	-1.0	-49.69	289.85	1.34	-48.35
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC([N+](=O)[O-])=C1	REAL250004902673	0	33	-1.0	-47.32	309.87	4.14	-43.18
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004902674	0	31	-1.0	-65.48	284.47	0.65	-64.83
C=CCCS(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004902675	0	35	-1.0	-47.51	311.80	-0.29	-47.80
C=CCCS(=O)(=O)[N-]C(=O)C(C)OCC1=CC=CC=C1	REAL250004902676	0	38	-1.0	-52.66	337.11	4.43	-48.23
C=CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004902677	0	40	-1.0	-45.99	328.05	4.86	-41.13
C=CCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=C(F)C=C1	REAL250004902678	0	35	-1.0	-46.42	319.02	4.73	-41.69
C=CCCS(=O)(=O)[N-]C(=O)C(C)OCCCC	REAL250004902679	0	37	-1.0	-50.66	320.44	2.90	-47.76
C=CCCS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004902680	0	37	-1.0	-49.77	317.78	2.72	-47.05
C=CCCS(=O)(=O)[N-]C(=O)C(C)OCCC(C)C	REAL250004902681	0	40	-1.0	-50.65	338.00	3.43	-47.22
C=CCCS(=O)(=O)[N-]C(=O)COCCC1=CC=CC=C1	REAL250004902682	0	38	-1.0	-50.31	338.62	4.46	-45.85
C=CCCS(=O)(=O)[N-]C(=O)C(C)OCC1CCCO1	REAL250004902683	0	39	-1.0	-57.17	334.52	1.82	-55.35
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004902684	0	31	-1.0	-55.05	297.78	1.86	-53.19
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CCC=C	REAL250004902685	0	35	-1.0	-50.64	311.75	2.69	-47.95
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2O1	REAL250004902686	0	34	-1.0	-53.31	311.18	3.75	-49.56
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004902687	0	35	-1.0	-52.08	308.27	2.33	-49.75
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004902688	0	33	-1.0	-51.58	296.26	2.11	-49.47
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004902689	0	27	-1.0	-49.93	268.37	0.58	-49.35
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCO2	REAL250004902690	0	34	-1.0	-57.87	302.50	2.93	-54.94
C=CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(F)C=C1	REAL250004902691	0	37	-1.0	-45.75	326.81	4.72	-41.03
C=CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC(F)=C1	REAL250004902692	0	37	-1.0	-46.83	326.83	4.72	-42.11
C=CCCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CC=C1C	REAL250004902693	0	33	-1.0	-47.36	304.50	4.09	-43.27
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004902694	0	28	-1.0	-53.42	279.00	1.10	-52.32
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC)S1	REAL250004902695	0	33	-1.0	-49.26	306.86	1.92	-47.34
C=CCCS(=O)(=O)[N-]C(=O)CC(C)C1CCCCC1	REAL250004902696	0	43	-1.0	-47.14	337.34	4.75	-42.39
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=C(C)N(C)N=C1C	REAL250004902697	0	40	-1.0	-53.16	334.52	2.46	-50.70
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004902698	0	31	-1.0	-46.49	292.18	-2.13	-48.62
C=CCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004902699	0	28	-1.0	-45.31	268.26	2.49	-42.82
C=CCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004902700	0	31	-1.0	-50.63	285.47	1.19	-49.44
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1CC	REAL250004902701	0	34	-1.0	-48.74	302.95	2.40	-46.34
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004902702	0	34	-1.0	-49.21	304.06	4.06	-45.15
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1C	REAL250004902703	0	33	-1.0	-42.20	304.48	4.10	-38.10
C=CCCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004902704	0	37	-1.0	-48.68	295.60	3.37	-45.31
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004902705	0	32	-1.0	-45.22	303.51	3.79	-41.43
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004902706	0	28	-1.0	-55.89	271.13	2.93	-52.96
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004902707	0	35	-1.0	-47.56	289.67	0.92	-46.64
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1C	REAL250004902708	0	37	-1.0	-53.79	327.28	2.34	-51.45
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004902709	0	40	-1.0	-48.13	316.29	4.02	-44.11
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1	REAL250004902710	0	31	-1.0	-50.20	292.43	3.68	-46.52
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)C)=N1	REAL250004902711	0	33	-1.0	-54.55	309.06	1.66	-52.89
C=CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1F	REAL250004902712	0	37	-1.0	-50.80	322.53	4.63	-46.17
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1	REAL250004902713	0	31	-1.0	-46.90	299.38	3.90	-43.00
C=CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2C)CC1	REAL250004902714	0	38	-1.0	-50.83	327.44	5.02	-45.81
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=C(C)ON=C1C	REAL250004902715	0	36	-1.0	-48.50	311.63	2.52	-45.98
C=CCCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1C	REAL250004902716	0	33	-1.0	-65.79	306.20	2.17	-63.62
C=CCCS(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004902717	0	36	-1.0	-49.46	307.86	3.71	-45.75
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(CC)C=C1	REAL250004902718	0	40	-1.0	-49.65	342.47	5.35	-44.30
C=CCCS(=O)(=O)[N-]C(=O)C(SCC)C(C)C	REAL250004902719	0	37	-1.0	-49.97	318.97	3.78	-46.19
C=CCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004902720	0	39	-1.0	-46.94	317.75	3.67	-43.27
C=CCCS(=O)(=O)[N-]C(=O)CC(C)CCCCCC	REAL250004902721	0	45	-1.0	-46.90	365.09	5.51	-41.39
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1F	REAL250004902722	0	31	-1.0	-56.83	286.23	3.53	-53.30
C=CCCS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004902723	0	35	-1.0	-54.66	308.72	1.47	-53.19
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1C	REAL250004902724	0	37	-1.0	-49.63	320.83	4.55	-45.08
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N(C)N=C1	REAL250004902725	0	31	-1.0	-49.79	287.12	1.09	-48.70
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(C)C=C1	REAL250004902726	0	40	-1.0	-50.72	336.68	4.99	-45.73
C=CCCS(=O)(=O)[N-]C(=O)CNC(=O)CCC(C)C	REAL250004902727	0	40	-1.0	-44.39	342.17	0.96	-43.43
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(C)C	REAL250004902728	0	38	-1.0	-59.19	327.38	4.73	-54.46
C=CCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004902729	0	38	-1.0	-49.40	307.49	3.95	-45.45
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004902730	0	32	-1.0	-52.66	297.07	3.79	-48.87
C=CCCS(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004902731	0	34	-1.0	-54.44	306.54	2.17	-52.27
C=CCCS(=O)(=O)[N-]C(=O)C(C)OCCOCC	REAL250004902732	0	38	-1.0	-55.68	332.92	1.55	-54.13
C=CCCS(=O)(=O)[N-]C(=O)C1=C(OC)C=CS1	REAL250004902733	0	29	-1.0	-59.04	279.66	1.94	-57.10
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)C=C1	REAL250004902734	0	37	-1.0	-49.77	320.99	4.58	-45.19
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)NC)N=C1	REAL250004902735	0	34	-1.0	-46.80	314.11	-0.65	-47.45
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(F)C=C1	REAL250004902736	0	37	-1.0	-47.23	321.67	4.37	-42.86
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(Cl)=C1	REAL250004902737	0	31	-1.0	-49.34	295.70	3.91	-45.43
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004902738	0	31	-1.0	-68.10	283.24	1.94	-66.16
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004902739	0	31	-1.0	-58.19	294.43	3.74	-54.45
C=CCCS(=O)(=O)[N-]C(=O)CC(CC)C1=CC=CC=C1	REAL250004902740	0	40	-1.0	-47.78	337.86	5.25	-42.53
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004902741	0	35	-1.0	-49.76	304.96	4.46	-45.30
C=CCCS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004902742	0	32	-1.0	-50.33	294.27	-1.87	-52.20
C=CCCS(=O)(=O)[N-]C(=O)C1CCCN(C(C)=O)C1	REAL250004902743	0	38	-1.0	-55.21	318.59	1.67	-53.54
C=CCCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004902744	0	34	-1.0	-55.34	311.34	3.00	-52.34
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C	REAL250004902745	0	37	-1.0	-48.01	319.43	4.68	-43.33
C=CCCS(=O)(=O)[N-]C(=O)CCCN(C)C(=O)OC	REAL250004902746	0	38	-1.0	-54.25	335.69	1.53	-52.72
C=CCCS(=O)(=O)[N-]C(=O)CCCNC(=O)OC	REAL250004902747	0	35	-1.0	-47.92	315.77	-1.06	-48.98
C=CCCS(=O)(=O)[N-]C(=O)C1=C(SC)C=CS1	REAL250004902748	0	29	-1.0	-54.65	288.73	2.72	-51.93
C=CCCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004902749	0	35	-1.0	-48.47	298.54	3.62	-44.85
C=CCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004902750	0	39	-1.0	-47.57	320.87	3.65	-43.92
C=CCCS(=O)(=O)[N-]C(=O)CCSCC(=O)OC	REAL250004902751	0	34	-1.0	-47.34	322.63	2.56	-44.78
C=CCCS(=O)(=O)[N-]C(=O)CC(CC)C(C)C	REAL250004902752	0	39	-1.0	-47.62	310.84	3.36	-44.26
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004902753	0	31	-1.0	-49.83	299.53	2.28	-47.55
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004902754	0	33	-1.0	-53.87	304.21	1.27	-52.60
C=CCCS(=O)(=O)[N-]C(=O)C(C)(OC)C1=CC=CC=C1	REAL250004902755	0	38	-1.0	-51.49	323.22	2.75	-48.74
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C)=C1	REAL250004902756	0	31	-1.0	-47.47	286.96	3.51	-43.96
C=CCCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1C	REAL250004902757	0	35	-1.0	-54.52	319.87	-0.17	-54.69
C=CCCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004902758	0	36	-1.0	-55.40	314.30	1.10	-54.30
C=CCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004902759	0	31	-1.0	-55.65	288.39	3.05	-52.60
C=CCCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004902760	0	33	-1.0	-48.87	294.47	2.37	-46.50
C=CCCS(=O)(=O)[N-]C(=O)[C@@H](NC(=O)OC)C(C)C	REAL250004902761	0	38	-1.0	-43.90	321.02	0.13	-43.77
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)C(C)=C1	REAL250004902762	0	38	-1.0	-51.68	331.59	3.79	-47.89
C=CCCS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004902763	0	36	-1.0	-50.04	310.70	1.92	-48.12
C=CCCS(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004902764	0	33	-1.0	-61.61	307.78	-1.27	-62.88
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004902765	0	31	-1.0	-52.40	282.81	1.08	-51.32
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(SC)O1	REAL250004902766	0	29	-1.0	-49.75	286.07	1.89	-47.86
C=CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1	REAL250004902767	0	37	-1.0	-48.31	320.42	4.67	-43.64
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004902768	0	31	-1.0	-51.16	286.21	1.38	-49.78
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1	REAL250004902769	0	30	-1.0	-44.68	282.28	-2.50	-47.18
C=CCCS(=O)(=O)[N-]C(=O)CCCN1C=CC=CC1=O	REAL250004902770	0	37	-1.0	-59.13	329.36	3.27	-55.86
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1	REAL250004902771	0	30	-1.0	-45.99	294.36	2.03	-43.96
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004902772	0	30	-1.0	-45.23	281.28	4.10	-41.13
C=CCCS(=O)(=O)[N-]C(=O)C1(C(=O)NC)CCC1	REAL250004902773	0	35	-1.0	-47.92	303.26	0.39	-47.53
C=CCCS(=O)(=O)[N-]C(=O)COC1CCCCC1C	REAL250004902774	0	41	-1.0	-52.17	336.84	4.04	-48.13
C=CCCS(=O)(=O)[N-]C(=O)CCCC(=O)NC(C)C	REAL250004902775	0	40	-1.0	-58.42	345.86	1.15	-57.27
C=CCCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004902776	0	35	-1.0	-46.72	293.55	1.25	-45.47
C=CCCS(=O)(=O)[N-]C(=O)C(CC)CC1=CC=CC=C1	REAL250004902777	0	40	-1.0	-51.79	339.31	5.24	-46.55
C=CCCS(=O)(=O)[N-]C(=O)C(NC(=O)OC)C(C)C	REAL250004902778	0	38	-1.0	-44.23	326.47	0.42	-43.81
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004902779	0	30	-1.0	-49.45	288.35	1.22	-48.23
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2C(C)=NN=C2C=C1	REAL250004902780	0	33	-1.0	-45.57	303.13	3.93	-41.64
C=CCCS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004902781	0	31	-1.0	-45.62	285.78	2.21	-43.41
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1F	REAL250004902782	0	34	-1.0	-49.13	304.61	3.93	-45.20
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004902783	0	33	-1.0	-57.48	296.98	3.10	-54.38
C=CCCS(=O)(=O)[N-]C(=O)CCCC(=O)NCC	REAL250004902784	0	37	-1.0	-58.11	325.24	0.35	-57.76
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1C	REAL250004902785	0	35	-1.0	-50.14	305.70	2.74	-47.40
C=CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004902786	0	36	-1.0	-48.08	324.28	4.02	-44.06
C=CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004902787	0	32	-1.0	-50.29	287.71	3.95	-46.34
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004902788	0	37	-1.0	-49.21	305.66	3.57	-45.64
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1[N+](=O)[O-]	REAL250004902789	0	33	-1.0	-61.46	305.97	4.95	-56.51
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=N1	REAL250004902790	0	33	-1.0	-53.62	297.00	-0.58	-54.20
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1C	REAL250004902791	0	37	-1.0	-49.76	327.58	2.54	-47.22
C=CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC(F)=C1	REAL250004902792	0	37	-1.0	-46.84	323.90	4.66	-42.18
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CSC(C)=N1	REAL250004902793	0	33	-1.0	-49.71	310.30	1.92	-47.79
C=CCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CC=C1C	REAL250004902794	0	38	-1.0	-49.51	330.12	5.21	-44.30
C=CCCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004902795	0	36	-1.0	-51.38	310.31	0.90	-50.48
C=CCCS(=O)(=O)[N-]C(=O)CC(CC)CCCC	REAL250004902796	0	42	-1.0	-48.09	340.12	4.55	-43.54
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004902797	0	38	-1.0	-48.31	324.10	5.12	-43.19
C=CCCS(=O)(=O)[N-]C(=O)COC1CCCC(C)C1	REAL250004902798	0	41	-1.0	-52.20	337.88	4.00	-48.20
C=CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CC=C1C	REAL250004902799	0	40	-1.0	-47.29	334.93	5.14	-42.15
C=CCCS(=O)(=O)[N-]C(=O)C1CSC2=CC=CC=C21	REAL250004902800	0	33	-1.0	-50.01	305.34	4.17	-45.84
C=CCCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004902801	0	32	-1.0	-46.02	284.21	2.70	-43.32
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C=C1	REAL250004902802	0	34	-1.0	-58.22	304.13	1.83	-56.39
C=CCCS(=O)(=O)[N-]C(=O)C(C)CC1CCCCC1	REAL250004902803	0	43	-1.0	-48.41	341.59	4.86	-43.55
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004902804	0	40	-1.0	-48.15	316.30	4.03	-44.12
C=CCCS(=O)(=O)[N-]C(=O)COCC1=NC(C)=NO1	REAL250004902805	0	33	-1.0	-53.78	308.71	-0.73	-54.51
C=CCCS(=O)(=O)[N-]C(=O)C(C)CC1CCCC1	REAL250004902806	0	40	-1.0	-48.77	325.16	4.29	-44.48
C=CCCS(=O)(=O)[N-]C(=O)C(CC)CC1CCCC1	REAL250004902807	0	43	-1.0	-48.30	341.44	5.55	-42.75
C=CCCS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004902808	0	38	-1.0	-48.78	318.65	2.32	-46.46
C=CCCS(=O)(=O)[N-]C(=O)C(CC)OC1CCCC1	REAL250004902809	0	41	-1.0	-52.58	336.94	3.99	-48.59
C=CCCS(=O)(=O)[N-]C(=O)C(C)OC1CCCCC1	REAL250004902810	0	41	-1.0	-51.92	339.81	4.00	-47.92
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1CC	REAL250004902811	0	35	-1.0	-44.56	307.28	2.04	-42.52
C=CCCS(=O)(=O)[N-]C(=O)C(CC)CCCCCC	REAL250004902812	0	45	-1.0	-48.39	364.87	5.52	-42.87
C=CCCS(=O)(=O)[N-]C(=O)C(C)OC1CCCC1	REAL250004902813	0	38	-1.0	-51.89	322.86	3.39	-48.50
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(OC)C=C1	REAL250004902814	0	38	-1.0	-49.80	329.06	3.21	-46.59
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C(C)C	REAL250004902815	0	38	-1.0	-45.32	327.44	2.83	-42.49
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004902816	0	33	-1.0	-45.61	276.05	0.70	-44.91
C=CCCS(=O)(=O)[N-]C(=O)C1=C(OC)C=C(C)S1	REAL250004902817	0	32	-1.0	-59.75	301.48	2.73	-57.02
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)NC)=C1	REAL250004902818	0	35	-1.0	-63.62	316.71	1.10	-62.52
C=CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CC1	REAL250004902819	0	35	-1.0	-47.43	310.19	5.29	-42.14
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(CC)N=N1	REAL250004902820	0	36	-1.0	-53.99	319.49	1.07	-52.92
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(F)=C1	REAL250004902821	0	34	-1.0	-46.10	305.98	3.97	-42.13
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004902822	0	30	-1.0	-53.39	275.30	-0.54	-53.93
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CS1	REAL250004902823	0	31	-1.0	-48.00	291.53	3.12	-44.88
C=CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CC1	REAL250004902824	0	35	-1.0	-54.56	318.78	4.75	-49.81
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004902825	0	28	-1.0	-52.05	278.97	2.06	-49.99
C=CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1F	REAL250004902826	0	37	-1.0	-51.77	327.15	4.71	-47.06
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC(C)=C1	REAL250004902827	0	37	-1.0	-49.73	320.98	4.57	-45.16
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=CSC=C1	REAL250004902828	0	31	-1.0	-47.72	290.64	2.94	-44.78
C=CCCS(=O)(=O)[N-]C(=O)C(SC)C1=CC=CC=C1	REAL250004902829	0	35	-1.0	-51.85	322.43	4.36	-47.49
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OCC)=C1	REAL250004902830	0	34	-1.0	-49.84	309.49	0.46	-49.38
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=N1	REAL250004902831	0	30	-1.0	-53.01	277.00	-1.21	-54.22
C=CCCS(=O)(=O)[N-]C(=O)CCSCCCC	REAL250004902832	0	37	-1.0	-45.01	331.84	4.11	-40.90
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=CC=C1	REAL250004902833	0	40	-1.0	-48.83	335.64	5.00	-43.83
C=CCCS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004902834	0	38	-1.0	-49.50	319.75	4.31	-45.19
C=CCCS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004902835	0	34	-1.0	-46.41	310.37	3.20	-43.21
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004902836	0	35	-1.0	-61.77	311.79	4.53	-57.24
C=CCCS(=O)(=O)[N-]C(=O)CCCC(=O)NCCC	REAL250004902837	0	40	-1.0	-58.26	346.74	1.12	-57.14
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)=O)=CS1	REAL250004902838	0	30	-1.0	-59.30	294.08	2.18	-57.12
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C(C)=N1	REAL250004902839	0	34	-1.0	-67.29	308.25	3.75	-63.54
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C(C)C	REAL250004902840	0	40	-1.0	-53.42	345.80	3.24	-50.18
C=CCCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CN=C1	REAL250004902841	0	37	-1.0	-50.15	328.90	2.01	-48.14
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004902842	0	37	-1.0	-49.11	299.14	3.37	-45.74
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004902843	0	31	-1.0	-58.74	287.15	2.48	-56.26
C=CCCS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004902844	0	40	-1.0	-49.61	306.18	3.83	-45.78
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004902845	0	31	-1.0	-50.99	283.49	2.60	-48.39
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(F)=C1	REAL250004902846	0	31	-1.0	-49.02	288.09	3.54	-45.48
C=CCCS(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004902847	0	38	-1.0	-49.41	322.02	2.24	-47.17
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CCC)S1	REAL250004902848	0	33	-1.0	-48.86	311.32	2.14	-46.72
C=CCCS(=O)(=O)[N-]C(=O)C(C)CCCCCC	REAL250004902849	0	42	-1.0	-47.92	347.29	4.82	-43.10
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004902850	0	30	-1.0	-49.61	291.93	2.26	-47.35
C=CCCS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004902851	0	38	-1.0	-48.11	315.97	1.98	-46.13
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C)O1	REAL250004902852	0	34	-1.0	-52.37	305.41	3.41	-48.96
C=CCCS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004902853	0	40	-1.0	-47.43	330.75	4.59	-42.84
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004902854	0	35	-1.0	-59.24	314.43	2.46	-56.78
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004902855	0	30	-1.0	-48.65	271.48	1.66	-46.99
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Cl	REAL250004902856	0	28	-1.0	-51.04	278.66	3.33	-47.71
C=CCCS(=O)(=O)[N-]C(=O)CC(C)CCCCC	REAL250004902857	0	42	-1.0	-46.68	343.59	4.72	-41.96
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004902858	0	37	-1.0	-49.04	304.53	3.56	-45.48
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1F	REAL250004902859	0	31	-1.0	-56.62	286.23	3.54	-53.08
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004902860	0	28	-1.0	-50.70	268.33	2.32	-48.38
C=CCCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C(C)C	REAL250004902861	0	40	-1.0	-48.76	334.10	5.75	-43.01
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1F	REAL250004902862	0	31	-1.0	-48.23	294.51	3.49	-44.74
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004902863	0	26	-1.0	-44.43	273.07	2.32	-42.11
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004902864	0	31	-1.0	-52.82	282.50	2.18	-50.64
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)OC1=CC=CC=C1	REAL250004902865	0	38	-1.0	-50.31	319.86	3.99	-46.32
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(N)=O)N=N1	REAL250004902866	0	31	-1.0	-63.13	296.71	-3.94	-67.07
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CCC=C)C=C1	REAL250004902867	0	34	-1.0	-52.17	317.32	3.60	-48.57
C=CCCS(=O)(=O)[N-]C(=O)CCCOCC=C	REAL250004902868	0	35	-1.0	-49.12	312.57	1.79	-47.33
C=CCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004902869	0	41	-1.0	-50.12	336.63	5.07	-45.05
C=CCCS(=O)(=O)[N-]C(=O)CCNC(=O)CC(C)C	REAL250004902870	0	40	-1.0	-53.81	341.97	0.90	-52.91
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004902871	0	33	-1.0	-55.85	296.07	3.24	-52.61
C=CCCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004902872	0	27	-1.0	-42.19	262.27	1.57	-40.62
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004902873	0	40	-1.0	-47.97	314.22	4.02	-43.95
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=CN(C)N=C1	REAL250004902874	0	34	-1.0	-52.54	304.41	1.73	-50.81
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)CCCCC	REAL250004902875	0	42	-1.0	-49.19	341.79	4.43	-44.76
C=CCCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004902876	0	31	-1.0	-48.36	284.79	2.15	-46.21
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004902877	0	39	-1.0	-47.52	310.53	3.46	-44.06
C=CCCS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004902878	0	38	-1.0	-47.07	315.89	1.99	-45.08
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004902879	0	30	-1.0	-54.30	272.15	1.54	-52.76
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004902880	0	33	-1.0	-48.08	304.75	1.95	-46.13
C=CCCS(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004902881	0	39	-1.0	-45.81	331.27	0.73	-45.08
C=CCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004902882	0	37	-1.0	-49.12	304.86	4.01	-45.11
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C=C1F	REAL250004902883	0	31	-1.0	-50.22	291.50	3.57	-46.65
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)ON=C1C	REAL250004902884	0	30	-1.0	-50.03	294.58	1.85	-48.18
C=CCCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004902885	0	35	-1.0	-46.94	299.33	1.22	-45.72
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004902886	0	26	-1.0	-48.20	272.40	2.13	-46.07
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=NN1C	REAL250004902887	0	37	-1.0	-48.40	321.40	2.83	-45.57
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(C)C)=C1	REAL250004902888	0	37	-1.0	-59.02	323.56	2.20	-56.82
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CS1	REAL250004902889	0	29	-1.0	-50.65	281.96	1.07	-49.58
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCN(C(C)=O)C1	REAL250004902890	0	38	-1.0	-51.59	323.41	1.41	-50.18
C=CCCS(=O)(=O)[N-]C(=O)CCCCCC(C)C	REAL250004902891	0	42	-1.0	-47.04	347.70	4.81	-42.23
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)O1	REAL250004902892	0	34	-1.0	-47.86	306.72	3.13	-44.73
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004902893	0	31	-1.0	-52.45	288.30	-0.57	-53.02
C=CCCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004902894	0	33	-1.0	-53.38	292.67	0.08	-53.30
C=CCCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004902895	0	35	-1.0	-50.88	298.44	3.62	-47.26
C=CCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004902896	0	28	-1.0	-43.36	262.61	1.87	-41.49
C=CCCS(=O)(=O)[N-]C(=O)C1=C2CCCCC2=NN1C	REAL250004902897	0	38	-1.0	-50.49	320.45	3.36	-47.13
C=CCCS(=O)(=O)[N-]C(=O)C1(CCOC)CCCC1	REAL250004902898	0	41	-1.0	-48.81	333.07	3.13	-45.68
C=CCCS(=O)(=O)[N-]C(=O)C(CC)(CC)CC	REAL250004902899	0	39	-1.0	-50.52	309.17	3.06	-47.46
C=CCCS(=O)(=O)[N-]C(=O)C1(CCOC)CCC1	REAL250004902900	0	38	-1.0	-50.21	319.44	1.80	-48.41
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)CC)C=C1	REAL250004902901	0	40	-1.0	-51.84	338.88	5.38	-46.46
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004902902	0	28	-1.0	-54.54	281.01	3.36	-51.18
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004902903	0	31	-1.0	-47.47	294.52	3.50	-43.97
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004902904	0	31	-1.0	-45.26	295.36	3.51	-41.75
C=CCCS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004902905	0	31	-1.0	-52.63	293.29	3.45	-49.18
C=CCCS(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004902906	0	38	-1.0	-51.28	335.84	5.65	-45.63
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004902907	0	31	-1.0	-51.55	294.40	3.49	-48.06
C=CCCS(=O)(=O)[N-]C(=O)CCOC(C)CC(C)C	REAL250004902908	0	43	-1.0	-45.93	357.91	3.31	-42.62
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004902909	0	35	-1.0	-51.46	296.77	2.26	-49.20
C=CCCS(=O)(=O)[N-]C(=O)CCC(=O)N(CC)CC	REAL250004902910	0	40	-1.0	-48.62	341.80	2.60	-46.02
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(OC)=C1	REAL250004902911	0	32	-1.0	-47.50	295.97	2.17	-45.33
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=C1	REAL250004902912	0	31	-1.0	-49.13	298.41	3.97	-45.16
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C2CCCC2)C=C1	REAL250004902913	0	38	-1.0	-57.22	326.89	3.12	-54.10
C=CCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCCC1	REAL250004902914	0	43	-1.0	-49.37	334.15	4.57	-44.80
C=CCCS(=O)(=O)[N-]C(=O)C(CCCCC)C(C)C	REAL250004902915	0	45	-1.0	-47.82	357.35	5.65	-42.17
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCCC1	REAL250004902916	0	38	-1.0	-48.85	324.42	3.91	-44.94
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)C	REAL250004902917	0	34	-1.0	-48.41	300.92	2.58	-45.83
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004902918	0	30	-1.0	-48.42	277.49	1.61	-46.81
C=CCCS(=O)(=O)[N-]C(=O)C1(CCOCC)CCC1	REAL250004902919	0	41	-1.0	-50.61	341.29	2.77	-47.84
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004902920	0	40	-1.0	-49.01	318.79	3.84	-45.17
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC	REAL250004902921	0	34	-1.0	-50.92	294.84	4.13	-46.79
C=CCCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004902922	0	32	-1.0	-47.94	281.72	-1.03	-48.97
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(CC)CC	REAL250004902923	0	40	-1.0	-48.89	339.45	4.09	-44.80
C=CCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=NO1	REAL250004902924	0	32	-1.0	-44.48	295.63	-0.21	-44.69
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004902925	0	30	-1.0	-48.94	271.52	1.62	-47.32
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC(C)C)=C1	REAL250004902926	0	37	-1.0	-47.71	324.77	1.87	-45.84
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)O1	REAL250004902927	0	31	-1.0	-46.93	299.65	1.54	-45.39
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=C(C)C=C1F	REAL250004902928	0	31	-1.0	-51.74	291.50	3.58	-48.16
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C(CC)CC)C=C1	REAL250004902929	0	40	-1.0	-58.24	342.72	3.34	-54.90
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC(C)C)=C1	REAL250004902930	0	37	-1.0	-50.37	329.62	1.39	-48.98
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)NC)=N1	REAL250004902931	0	34	-1.0	-50.07	315.00	-0.77	-50.84
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=N1	REAL250004902932	0	36	-1.0	-55.86	316.23	2.75	-53.11
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC)N=C1C	REAL250004902933	0	40	-1.0	-53.18	348.78	3.10	-50.08
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004902934	0	27	-1.0	-45.24	261.67	1.09	-44.15
C=CCCS(=O)(=O)[N-]C(=O)C1(CCC)CCC1	REAL250004902935	0	37	-1.0	-51.15	307.25	3.50	-47.65
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004902936	0	30	-1.0	-49.89	276.70	1.66	-48.23
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(C)=C1	REAL250004902937	0	31	-1.0	-47.94	295.70	3.91	-44.03
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004902938	0	37	-1.0	-47.82	305.97	3.64	-44.18
C=CCCS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004902939	0	35	-1.0	-50.44	297.95	3.62	-46.82
C=CCCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004902940	0	35	-1.0	-46.81	317.00	1.21	-45.60
C=CCCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004902941	0	30	-1.0	-51.04	278.05	1.60	-49.44
C=CCCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004902941	1	30	-1.0	-53.08	278.66	1.21	-51.87
C=CCCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004902942	0	35	-1.0	-45.79	302.36	3.32	-42.47
C=CCCS(=O)(=O)[N-]C(=O)CC(OCC)C(C)C	REAL250004902943	0	40	-1.0	-49.90	331.78	3.10	-46.80
C=CCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004902944	0	34	-1.0	-55.61	308.60	1.61	-54.00
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004902945	0	31	-1.0	-53.46	285.71	2.21	-51.25
C=CCCS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004902946	0	33	-1.0	-45.25	294.45	1.72	-43.53
C=CCCS(=O)(=O)[N-]C(=O)C(CC=C)CC=C	REAL250004902947	0	35	-1.0	-47.18	306.84	3.92	-43.26
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004902948	0	31	-1.0	-50.85	297.14	4.18	-46.67
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004902949	0	32	-1.0	-51.67	303.12	4.05	-47.62
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004902950	0	28	-1.0	-44.60	283.42	3.39	-41.21
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(CC)O1	REAL250004902951	0	35	-1.0	-53.25	300.88	2.44	-50.81
C=CCCS(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004902952	0	37	-1.0	-48.75	298.31	4.11	-44.64
C=CCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CCC1	REAL250004902953	0	40	-1.0	-50.22	318.97	4.14	-46.08
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1F	REAL250004902954	0	31	-1.0	-57.71	285.13	3.50	-54.21
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1CC	REAL250004902955	0	33	-1.0	-54.17	290.12	2.22	-51.95
C=CCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004902956	0	35	-1.0	-47.41	300.80	4.42	-42.99
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NN1CC	REAL250004902957	0	35	-1.0	-48.34	316.96	2.43	-45.91
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC(C)C)N=C1	REAL250004902958	0	40	-1.0	-51.09	342.72	3.40	-47.69
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004902959	0	30	-1.0	-55.06	277.56	1.56	-53.50
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004902960	0	31	-1.0	-50.82	285.32	2.35	-48.47
C=CCCS(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004902961	0	28	-1.0	-47.32	286.09	2.17	-45.15
C=CCCS(=O)(=O)[N-]C(=O)C(CCC)C(C)C	REAL250004902962	0	39	-1.0	-47.33	315.34	4.29	-43.04
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(F)C(C)=C1	REAL250004902963	0	34	-1.0	-47.98	307.25	4.14	-43.84
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004902964	0	35	-1.0	-53.58	304.88	4.15	-49.43
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1C	REAL250004902965	0	31	-1.0	-47.98	293.04	3.94	-44.04
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OCC	REAL250004902966	0	34	-1.0	-56.68	307.14	1.53	-55.15
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004902967	0	31	-1.0	-56.03	285.29	0.62	-55.41
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC)N=C1	REAL250004902968	0	34	-1.0	-46.83	309.23	0.47	-46.36
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C(C)C)CC1	REAL250004902969	0	43	-1.0	-48.61	340.71	4.69	-43.92
C=CCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004902970	0	35	-1.0	-56.15	310.52	2.01	-54.14
C=CCCS(=O)(=O)[N-]C(=O)C(CCC)CCC	REAL250004902971	0	39	-1.0	-47.76	320.37	4.49	-43.27
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1Cl	REAL250004902972	0	31	-1.0	-52.94	291.52	3.86	-49.08
C=CCCS(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004902973	0	40	-1.0	-46.65	310.43	3.83	-42.82
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004902974	0	34	-1.0	-61.03	308.58	4.14	-56.89
C=CCCS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004902975	0	27	-1.0	-50.42	267.55	2.12	-48.30
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1CCOCC1	REAL250004902976	0	38	-1.0	-47.28	310.05	1.70	-45.58
C=CCCS(=O)(=O)[N-]C(=O)CN(C)CC1=CC=CC=C1	REAL250004902977	0	39	-1.0	-48.47	333.36	2.45	-46.02
C=CCCS(=O)(=O)[N-]C(=O)CC(C=C)C1=CC=CC=C1	REAL250004902978	0	38	-1.0	-46.80	331.98	5.18	-41.62
C=CCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CC(C)=C1F	REAL250004902979	0	31	-1.0	-60.39	294.61	3.33	-57.06
C=CCCS(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004902980	0	30	-1.0	-48.33	286.37	2.46	-45.87
C=CCCS(=O)(=O)[N-]C(=O)C1(C(=O)OCC)CC1	REAL250004902981	0	34	-1.0	-47.76	307.57	3.06	-44.70
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004902982	0	40	-1.0	-49.73	333.83	2.79	-46.94
C=CCCS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004902983	0	31	-1.0	-49.29	283.20	2.20	-47.09
C=CCCS(=O)(=O)[N-]C(=O)CN(CC)C1=CC=CC=C1	REAL250004902984	0	39	-1.0	-49.73	335.27	4.57	-45.16
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC(C)=CN12	REAL250004902985	0	34	-1.0	-56.22	306.06	4.05	-52.17
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)F	REAL250004902986	0	31	-1.0	-57.35	294.53	1.30	-56.05
C=CCCS(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004902987	0	35	-1.0	-49.67	309.21	1.45	-48.22
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=N1	REAL250004902988	0	33	-1.0	-51.81	302.70	0.63	-51.18
C=CCCS(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004902989	0	36	-1.0	-53.92	309.48	4.27	-49.65
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1C	REAL250004902990	0	31	-1.0	-45.85	282.69	3.50	-42.35
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(C)C)=N1	REAL250004902991	0	37	-1.0	-52.85	330.30	1.27	-51.58
C=CCCS(=O)(=O)[N-]C(=O)C(CC)SC	REAL250004902992	0	31	-1.0	-46.11	284.91	2.23	-43.88
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC2=C1C=CS2	REAL250004902993	0	35	-1.0	-48.86	308.98	4.57	-44.29
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)S1	REAL250004902994	0	33	-1.0	-49.39	310.60	1.96	-47.43
C=CCCS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004902995	0	35	-1.0	-51.63	299.83	2.44	-49.19
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCCC)N=C1	REAL250004902996	0	40	-1.0	-50.85	345.02	3.36	-47.49
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004902997	0	29	-1.0	-46.89	281.33	-2.43	-49.32
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(C)=C2N1	REAL250004902998	0	35	-1.0	-50.76	314.76	3.19	-47.57
C=CCCS(=O)(=O)[N-]C(=O)C1CCN(C(=O)CC)C1	REAL250004902999	0	38	-1.0	-54.47	326.72	1.76	-52.71
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1	REAL250004903000	0	36	-1.0	-49.19	315.36	2.86	-46.33
C=CCCS(=O)(=O)[N-]C(=O)C1CC1C1=C(C)C=CS1	REAL250004903001	0	35	-1.0	-48.99	322.34	4.50	-44.49
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CC1	REAL250004903002	0	43	-1.0	-48.22	336.47	4.53	-43.69
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1C	REAL250004903003	0	31	-1.0	-46.17	293.02	3.95	-42.22
C=CCCS(=O)(=O)[N-]C(=O)CCC(C)C1=CC=CC=C1	REAL250004903004	0	40	-1.0	-48.85	339.83	5.34	-43.51
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004903005	0	31	-1.0	-63.29	291.56	0.79	-62.50
C=CCCS(=O)(=O)[N-]C(=O)CCCNC(=O)OCC	REAL250004903006	0	38	-1.0	-47.91	337.63	-0.14	-48.05
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCCC1(C)C	REAL250004903007	0	43	-1.0	-48.68	329.21	4.26	-44.42
C=CCCS(=O)(=O)[N-]C(=O)CC1CSCCS1	REAL250004903008	0	33	-1.0	-48.61	305.06	3.23	-45.38
C=CCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004903009	0	35	-1.0	-53.03	303.72	2.11	-50.92
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=N1	REAL250004903010	0	30	-1.0	-54.15	284.97	1.10	-53.05
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CS1	REAL250004903011	0	30	-1.0	-48.56	284.91	1.16	-47.40
C=CCCS(=O)(=O)[N-]C(=O)C1CCOC(CCC)C1	REAL250004903012	0	41	-1.0	-48.10	333.24	2.77	-45.33
C=CCCS(=O)(=O)[N-]C(=O)CCCC1=CSC=C1	REAL250004903013	0	34	-1.0	-48.07	315.53	3.91	-44.16
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)=O)=C1	REAL250004903014	0	33	-1.0	-48.26	300.81	3.21	-45.05
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1	REAL250004903015	0	33	-1.0	-51.01	303.00	3.31	-47.70
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CC)C=C1	REAL250004903016	0	36	-1.0	-52.71	323.31	4.10	-48.61
C=CCCS(=O)(=O)[N-]C(=O)CCCCCCC(C)=O	REAL250004903017	0	41	-1.0	-51.11	353.34	4.21	-46.90
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C=C1F	REAL250004903018	0	33	-1.0	-53.07	306.03	3.28	-49.79
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004903019	0	35	-1.0	-51.26	291.17	3.22	-48.04
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=C1C	REAL250004903020	0	34	-1.0	-50.63	305.30	2.66	-47.97
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004903021	0	30	-1.0	-64.26	287.92	1.87	-62.39
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(=O)OC)C=N1	REAL250004903022	0	32	-1.0	-45.13	306.71	-0.33	-45.46
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004903023	0	34	-1.0	-49.45	305.21	3.07	-46.38
C=CCCS(=O)(=O)[N-]C(=O)[C@H](OC)C1=CC=CC=C1	REAL250004903024	0	35	-1.0	-52.77	314.80	3.45	-49.32
C=CCCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004903025	0	38	-1.0	-50.31	316.21	6.05	-44.26
C=CCCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004903026	0	32	-1.0	-51.01	285.65	2.70	-48.31
C=CCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)NC(C)=O	REAL250004903027	0	40	-1.0	-58.51	334.11	2.06	-56.45
C=CCCS(=O)(=O)[N-]C(=O)CCCCC(C)CC	REAL250004903028	0	42	-1.0	-47.08	344.44	4.68	-42.40
C=CCCS(=O)(=O)[N-]C(=O)CN(C)C1CCSC1	REAL250004903029	0	37	-1.0	-46.25	317.16	1.14	-45.11
C=CCCS(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004903029	1	38	0.0	-40.29	318.95	3.34	-36.95
C=CCCS(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004903029	1	38	0.0	-41.34	317.57	3.33	-38.01
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)ON=C1C	REAL250004903030	0	34	-1.0	-48.53	313.09	3.15	-45.38
C=CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)C=C1C	REAL250004903031	0	40	-1.0	-50.13	338.15	5.08	-45.05
C=CCCS(=O)(=O)[N-]C(=O)COCCCOC	REAL250004903032	0	35	-1.0	-51.72	312.39	0.50	-51.22
C=CCCS(=O)(=O)[N-]C(=O)C(CC)CCCCC	REAL250004903033	0	42	-1.0	-48.47	343.24	4.72	-43.75
C=CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=C(C)C=C1	REAL250004903034	0	40	-1.0	-48.33	341.79	5.33	-43.00
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004903035	0	27	-1.0	-51.93	272.99	1.34	-50.59
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004903036	0	36	-1.0	-47.60	303.78	2.51	-45.09
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004903037	0	28	-1.0	-51.45	277.45	0.68	-50.77
C=CCCOCCCCC(=O)[N-]S(=O)(=O)CCC=C	REAL250004903038	0	41	-1.0	-46.95	355.48	3.36	-43.59
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)CC)C(C)=C1	REAL250004903039	0	40	-1.0	-59.59	343.89	3.15	-56.44
C=CCCS(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004903040	0	34	-1.0	-47.65	310.54	4.22	-43.43
C=CCCS(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004903041	0	37	-1.0	-47.36	316.47	1.55	-45.81
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=[NH+]C=C2C=C1	REAL250004903042	0	35	0.0	-61.43	310.54	4.86	-56.57
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N2C=NC=C2C=C1	REAL250004903042	1	34	-1.0	-46.65	301.17	4.50	-42.15
C=CCCS(=O)(=O)[N-]C(=O)CSC1=NN=NN1C	REAL250004903043	0	30	-1.0	-44.78	295.87	-0.01	-44.79
C=CCCS(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C21	REAL250004903044	0	37	-1.0	-50.54	320.69	2.87	-47.67
C=CCCS(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004903045	0	36	-1.0	-49.76	313.46	3.64	-46.12
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(SC)=C1	REAL250004903046	0	31	-1.0	-49.59	298.93	2.19	-47.40
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C(CC)=C1	REAL250004903047	0	40	-1.0	-53.71	337.19	5.36	-48.35
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=CC(C)=C1	REAL250004903048	0	40	-1.0	-48.32	346.87	5.52	-42.80
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1OC	REAL250004903049	0	34	-1.0	-56.42	306.89	1.23	-55.19
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004903050	0	31	-1.0	-56.35	286.43	0.30	-56.05
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004903051	0	36	-1.0	-48.33	310.36	2.52	-45.81
C=CCCS(=O)(=O)[N-]C(=O)CC(CCC)CCC	REAL250004903052	0	42	-1.0	-47.98	336.18	4.45	-43.53
C=CCCS(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004903053	0	30	-1.0	-47.55	283.77	2.34	-45.21
C=CCCS(=O)(=O)[N-]C(=O)C=C(CCC)CCC	REAL250004903054	0	40	-1.0	-49.00	331.11	4.55	-44.45
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004903055	0	32	-1.0	-54.60	296.31	1.25	-53.35
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004903056	0	36	-1.0	-48.99	306.45	2.56	-46.43
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=S=NC2=C1	REAL250004903057	0	29	-1.0	-49.38	284.40	1.16	-48.22
C=CCCS(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004903058	0	33	-1.0	-46.81	293.52	3.09	-43.72
C=CCCS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004903059	0	34	-1.0	-48.62	305.11	2.96	-45.66
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(OC)C(C)=C1	REAL250004903060	0	38	-1.0	-51.36	333.78	3.71	-47.65
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)NC1=O	REAL250004903061	0	34	-1.0	-65.66	300.67	1.28	-64.38
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004903062	0	32	-1.0	-44.69	288.49	1.36	-43.33
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004903063	0	30	-1.0	-49.72	277.36	-1.27	-50.99
C=CCCS(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004903064	0	31	-1.0	-61.48	291.26	1.86	-59.62
C=CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CC=C1C	REAL250004903065	0	37	-1.0	-49.58	316.74	4.43	-45.15
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC#N	REAL250004903066	0	35	-1.0	-46.65	319.25	4.27	-42.38
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OCC=C	REAL250004903067	0	35	-1.0	-62.21	318.38	2.81	-59.40
C=CCCS(=O)(=O)[N-]C(=O)C(CC#N)C1=CC=CC=C1	REAL250004903068	0	35	-1.0	-48.24	317.76	4.59	-43.65
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1CC	REAL250004903069	0	34	-1.0	-52.67	304.30	1.79	-50.88
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)N=C1	REAL250004903070	0	37	-1.0	-51.67	322.62	2.52	-49.15
C=CCCS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004903071	0	24	-1.0	-41.20	254.47	1.58	-39.62
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC(C)=CC(C)=C1	REAL250004903072	0	38	-1.0	-51.21	335.38	5.23	-45.98
C=CCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)COC	REAL250004903073	0	35	-1.0	-58.45	313.53	0.67	-57.78
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004903074	0	33	-1.0	-47.55	298.89	2.42	-45.13
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004903075	0	33	-1.0	-51.88	296.03	3.11	-48.77
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004903076	0	33	-1.0	-52.10	301.39	3.18	-48.92
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)OCC	REAL250004903077	0	36	-1.0	-54.79	316.59	3.31	-51.48
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1F	REAL250004903078	0	32	-1.0	-60.07	294.11	2.16	-57.91
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004903079	0	40	-1.0	-49.64	318.79	3.83	-45.81
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004903080	0	31	-1.0	-49.16	292.52	1.17	-47.99
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(F)=C1	REAL250004903081	0	33	-1.0	-44.76	305.31	2.48	-42.28
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2C1	REAL250004903082	0	44	-1.0	-49.20	346.62	5.28	-43.92
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004903083	0	28	-1.0	-45.70	282.85	3.38	-42.32
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004903084	0	31	-1.0	-52.36	287.54	4.21	-48.15
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004903084	1	32	0.0	-65.21	290.97	4.70	-60.51
C=CCCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004903085	0	32	-1.0	-44.60	292.70	-1.59	-46.19
C=CCCS(=O)(=O)[N-]C(=O)CCCSC(C)(C)C	REAL250004903086	0	40	-1.0	-48.87	345.21	4.40	-44.47
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004903087	0	33	-1.0	-51.32	296.41	3.11	-48.21
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004903088	0	33	-1.0	-56.12	296.95	3.25	-52.87
C=CCCS(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004903089	0	35	-1.0	-51.60	295.48	3.77	-47.83
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004903090	0	33	-1.0	-46.55	298.93	2.43	-44.12
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004903091	0	33	-1.0	-50.51	298.23	2.43	-48.08
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC(C)=CC=C2O1	REAL250004903092	0	33	-1.0	-53.31	306.21	1.89	-51.42
C=CCCS(=O)(=O)[N-]C(=O)CC(OCC)C(=C)C	REAL250004903093	0	38	-1.0	-49.66	330.90	3.16	-46.50
C=CCCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004903094	0	38	-1.0	-50.18	332.05	5.42	-44.76
C=CCCS(=O)(=O)[N-]C(=O)C(C)C(CC)CC	REAL250004903095	0	39	-1.0	-47.85	309.69	3.37	-44.48
C=CCCS(=O)(=O)[N-]C(=O)CCC1=C(C)N(C)N=C1	REAL250004903096	0	37	-1.0	-49.81	324.32	2.39	-47.42
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC(OC)CC1	REAL250004903097	0	41	-1.0	-48.77	332.87	2.78	-45.99
C=CCCS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004903098	0	35	-1.0	-48.73	297.05	1.31	-47.42
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N(C)N=C1	REAL250004903099	0	35	-1.0	-54.23	314.40	2.18	-52.05
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004903100	0	33	-1.0	-55.92	303.65	3.31	-52.61
C=CCCS(=O)(=O)[N-]C(=O)C(CC)C1=CC=C(F)C=C1	REAL250004903101	0	37	-1.0	-46.50	325.55	4.64	-41.86
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(CC)O1	REAL250004903102	0	35	-1.0	-51.59	318.62	3.69	-47.90
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004903103	0	28	-1.0	-47.75	267.69	1.42	-46.33
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004903104	0	35	-1.0	-51.01	309.72	2.62	-48.39
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004903105	0	30	-1.0	-55.89	281.69	1.59	-54.30
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004903105	1	30	-1.0	-43.61	280.69	1.79	-41.82
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004903106	0	29	-1.0	-45.63	275.17	-0.63	-46.26
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)S1	REAL250004903107	0	34	-1.0	-51.41	314.29	3.89	-47.52
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(=O)OC)=C1	REAL250004903108	0	33	-1.0	-50.14	310.19	1.67	-48.47
C=CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CN=C1	REAL250004903109	0	35	-1.0	-48.32	319.28	2.26	-46.06
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004903110	0	35	-1.0	-56.65	307.64	1.29	-55.36
C=CCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)N=C1C	REAL250004903111	0	35	-1.0	-52.69	306.02	0.75	-51.94
C=CCCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004903112	0	33	-1.0	-51.64	289.13	1.01	-50.63
C=CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=C1	REAL250004903113	0	31	-1.0	-56.29	294.75	4.16	-52.13
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC([N+](=O)[O-])=C1	REAL250004903114	0	33	-1.0	-48.79	310.87	4.06	-44.73
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=C1	REAL250004903115	0	37	-1.0	-48.50	325.54	4.83	-43.67
C=CCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004903116	0	31	-1.0	-47.53	285.71	2.13	-45.40
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C2CC2)O1	REAL250004903117	0	34	-1.0	-50.03	308.83	0.32	-49.71
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2COCC2=C1	REAL250004903118	0	36	-1.0	-48.18	318.62	2.69	-45.49
C=CCCS(=O)(=O)[N-]C(=O)C(C)CCC(C)(C)C	REAL250004903119	0	42	-1.0	-48.44	338.04	4.16	-44.28
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004903120	0	33	-1.0	-47.85	303.30	1.40	-46.45
C=CCCS(=O)(=O)[N-]C(=O)CC1CCOC(C)(C)C1	REAL250004903121	0	41	-1.0	-46.81	328.31	2.39	-44.42
C=CCCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CO1	REAL250004903122	0	32	-1.0	-47.57	301.23	-0.79	-48.36
C=CCCS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004903123	0	34	-1.0	-47.26	289.13	-1.64	-48.90
C=CCCS(=O)(=O)[N-]C(=O)C(CC)[NH+](CC)CC	REAL250004903124	0	42	0.0	-36.60	320.85	3.16	-33.44
C=CCCS(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004903125	0	29	-1.0	-54.39	281.17	-2.45	-56.84
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004903126	0	36	-1.0	-55.23	317.74	3.83	-51.40
C=CCCS(=O)(=O)[N-]C(=O)CC1CCOC(CC)C1	REAL250004903127	0	41	-1.0	-46.46	335.52	2.83	-43.63
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004903128	0	31	-1.0	-58.00	287.34	1.98	-56.02
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004903129	0	40	-1.0	-45.88	300.20	4.25	-41.63
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004903130	0	28	-1.0	-47.44	282.02	0.12	-47.32
C=CCCS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004903131	0	27	-1.0	-44.68	262.37	0.94	-43.74
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=NO1	REAL250004903132	0	30	-1.0	-42.58	294.16	0.74	-41.84
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(CC)=C1	REAL250004903133	0	34	-1.0	-58.92	305.50	1.70	-57.22
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004903134	0	31	-1.0	-53.03	291.45	0.30	-52.73
C=CCCS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004903135	0	34	-1.0	-47.64	289.32	-1.90	-49.54
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004903136	0	31	-1.0	-51.97	291.87	1.30	-50.67
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004903137	0	35	-1.0	-51.48	290.87	1.06	-50.42
C#CCCCCCC(=O)[N-]S(=O)(=O)CCC=C	REAL250004903138	0	35	-1.0	-48.86	314.42	4.04	-44.82
C=CCCS(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004903139	0	40	-1.0	-49.33	319.45	3.92	-45.41
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004903140	0	37	-1.0	-49.12	306.88	3.43	-45.69
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=C1	REAL250004903141	0	34	-1.0	-50.55	307.70	2.14	-48.41
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004903142	0	34	-1.0	-50.47	302.26	3.30	-47.17
C=CCCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004903143	0	34	-1.0	-49.32	299.58	3.92	-45.40
C=CCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004903144	0	34	-1.0	-49.32	299.55	3.92	-45.40
C=CCCS(=O)(=O)[N-]C(=O)C1CCOC(CC)C1	REAL250004903145	0	38	-1.0	-48.62	317.83	2.13	-46.49
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)C)N=C1	REAL250004903146	0	37	-1.0	-50.94	327.51	2.90	-48.04
C=CCCS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004903147	0	37	-1.0	-49.07	319.94	1.96	-47.11
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=C1C	REAL250004903148	0	40	-1.0	-52.85	342.68	3.08	-49.77
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC(C)C)C=N1	REAL250004903149	0	36	-1.0	-48.15	325.08	-0.62	-48.77
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004903150	0	32	-1.0	-49.96	286.98	0.78	-49.18
C=CCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCC1	REAL250004903151	0	35	-1.0	-49.06	298.13	3.95	-45.11
C=CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004903152	0	33	-1.0	-56.86	297.30	-0.47	-57.33
C=CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004903153	0	35	-1.0	-49.02	304.99	4.46	-44.56
C=CCCS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004903154	0	35	-1.0	-50.80	295.86	1.38	-49.42
C=CCCS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004903155	0	35	-1.0	-45.85	292.68	1.24	-44.61
C=CCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C(C)=O	REAL250004903156	0	38	-1.0	-57.43	318.80	2.62	-54.81
C=CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=CS1	REAL250004903157	0	28	-1.0	-50.66	285.03	2.83	-47.83
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004903158	0	38	-1.0	-51.88	325.99	5.41	-46.47
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004903159	0	33	-1.0	-50.51	298.23	2.43	-48.08
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004903160	0	25	-1.0	-47.57	268.33	2.26	-45.31
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004903161	0	32	-1.0	-48.09	293.21	2.22	-45.87
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OCCC	REAL250004903162	0	37	-1.0	-61.84	326.98	3.03	-58.81
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=CN2C=C(C)N=C12	REAL250004903163	0	33	-1.0	-66.58	304.60	2.23	-64.35
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004903164	0	37	-1.0	-49.46	298.17	3.26	-46.20
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004903165	0	25	-1.0	-48.33	268.47	2.30	-46.03
C=CCCS(=O)(=O)[N-]C(=O)CCCCC1=NNN=C1	REAL250004903166	0	36	-1.0	-49.02	320.84	0.82	-48.20
C=CCCS(=O)(=O)[N-]C(=O)CCCCC1=CNN=N1	REAL250004903166	1	36	-1.0	-53.26	320.94	0.90	-52.36
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(OC)CC1	REAL250004903167	0	38	-1.0	-52.41	310.73	1.76	-50.65
C=CCCS(=O)(=O)[N-]C(=O)C(C)(CC)CCCCC	REAL250004903168	0	45	-1.0	-49.85	357.73	4.91	-44.94
C=CCCS(=O)(=O)[N-]C(=O)CC1=CN(CC)N=C1	REAL250004903169	0	34	-1.0	-50.99	307.00	2.05	-48.94
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1	REAL250004903170	0	34	-1.0	-51.16	304.84	1.89	-49.27
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC(C(N)=O)C1	REAL250004903171	0	38	-1.0	-50.14	314.02	-0.59	-50.73
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC	REAL250004903172	0	37	-1.0	-49.35	318.39	4.54	-44.81
C=CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCCC2	REAL250004903173	0	37	-1.0	-54.73	311.88	3.13	-51.60
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(C)=O)C1(C)C	REAL250004903174	0	39	-1.0	-57.14	315.85	3.67	-53.47
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1OC	REAL250004903175	0	35	-1.0	-58.30	308.99	3.88	-54.42
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004903176	0	30	-1.0	-52.20	277.70	1.80	-50.40
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004903177	0	31	-1.0	-53.46	296.18	3.15	-50.31
C=CCCS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004903178	0	32	-1.0	-48.63	289.47	0.14	-48.49
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCOC	REAL250004903179	0	35	-1.0	-47.00	314.69	0.87	-46.13
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C=C)CCOC	REAL250004903180	0	38	-1.0	-51.19	319.35	1.95	-49.24
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](CC)CC1	REAL250004903181	0	40	-1.0	-48.66	323.88	4.22	-44.44
C=CCCS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004903182	0	37	-1.0	-49.06	301.53	3.42	-45.64
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(CCOC)C=C1	REAL250004903183	0	35	-1.0	-56.75	319.11	0.38	-56.37
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(OC)=C1	REAL250004903184	0	32	-1.0	-56.15	287.87	-1.18	-57.33
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004903185	0	31	-1.0	-47.83	281.01	1.82	-46.01
C=CCCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004903186	0	30	-1.0	-42.01	289.70	2.66	-39.35
C=CCCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004903187	0	35	-1.0	-51.97	291.24	3.61	-48.36
C=CCCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004903188	0	30	-1.0	-46.46	278.85	0.15	-46.31
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CCCC)N=C1C	REAL250004903189	0	40	-1.0	-51.83	347.33	3.47	-48.36
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NN1C	REAL250004903190	0	34	-1.0	-52.05	304.22	3.21	-48.84
C=CCCS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004903191	0	32	-1.0	-55.10	284.64	0.37	-54.73
C=CCCS(=O)(=O)[N-]C(=O)C1(OC)CCCCC1	REAL250004903192	0	38	-1.0	-48.76	309.20	2.00	-46.76
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004903193	0	37	-1.0	-49.71	301.34	3.28	-46.43
C=CCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(C)=O	REAL250004903194	0	38	-1.0	-52.72	311.14	2.81	-49.91
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004903195	0	30	-1.0	-52.46	282.14	0.64	-51.82
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC2CC2)O1	REAL250004903196	0	37	-1.0	-49.21	330.47	1.04	-48.17
C=CCCS(=O)(=O)[N-]C(=O)CC1CC(OCC)C1	REAL250004903197	0	38	-1.0	-51.78	325.78	2.42	-49.36
C=CCCS(=O)(=O)[N-]C(=O)C1=NNC2=C1CCCCC2	REAL250004903198	0	38	-1.0	-57.84	315.63	1.94	-55.90
C=CCCS(=O)(=O)[N-]C(=O)C1=C2CCCCCC2=NN1	REAL250004903198	1	38	-1.0	-48.43	315.65	1.93	-46.50
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC[N@H+]1CCC	REAL250004903199	0	43	0.0	-38.26	339.52	4.10	-34.16
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC[N@@H+]1CCC	REAL250004903199	1	43	0.0	-38.26	339.51	4.10	-34.16
C=CCCS(=O)(=O)[N-]C(=O)C1CCCCN1CCC	REAL250004903199	1	42	-1.0	-51.27	336.69	1.91	-49.36
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004903200	0	32	-1.0	-44.48	283.05	-1.54	-46.02
C=CCCS(=O)(=O)[N-]C(=O)C(CC=C)C1=CC=CC=C1	REAL250004903201	0	38	-1.0	-48.70	329.08	5.72	-42.98
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CN=C(OC)N=C1	REAL250004903202	0	34	-1.0	-48.75	314.49	-1.37	-50.12
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(COC)=C1	REAL250004903203	0	38	-1.0	-49.35	337.72	3.11	-46.24
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004903204	0	34	-1.0	-46.21	304.31	1.74	-44.47
C=CCCS(=O)(=O)[N-]C(=O)C1=COC(CC)=N1	REAL250004903205	0	30	-1.0	-52.41	281.00	-1.27	-53.68
C=CCCS(=O)(=O)[N-]C(=O)C1=COC(OCC)=N1	REAL250004903206	0	31	-1.0	-50.67	292.31	-2.85	-53.52
C=CCCS(=O)(=O)[N-]C(=O)C1CCCCS1(=O)=O	REAL250004903207	0	34	-1.0	-63.15	304.36	-0.97	-64.12
C=CCCS(=O)(=O)[N-]C(=O)[C@H](C)OCC1=CC=CC=C1	REAL250004903208	0	38	-1.0	-52.69	337.35	4.38	-48.31
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004903209	0	35	-1.0	-54.28	314.92	1.96	-52.32
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(Cl)=C1	REAL250004903210	0	30	-1.0	-45.04	293.92	2.07	-42.97
C=CCCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004903211	0	35	-1.0	-49.71	294.80	3.54	-46.17
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004903212	0	29	-1.0	-57.68	283.52	3.06	-54.62
C=CCCS(=O)(=O)[N-]C(=O)C[N@@H+](C)CCCCCC	REAL250004903213	0	45	0.0	-38.87	361.95	4.86	-34.01
C=CCCS(=O)(=O)[N-]C(=O)C[N@H+](C)CCCCCC	REAL250004903213	1	45	0.0	-38.88	361.95	4.86	-34.02
C=CCCS(=O)(=O)[N-]C(=O)CN(C)CCCCCC	REAL250004903213	1	44	-1.0	-47.14	360.23	2.60	-44.54
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)CCC(C)=O	REAL250004903214	0	38	-1.0	-59.43	321.88	2.77	-56.66
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004903215	0	37	-1.0	-48.41	300.23	3.42	-44.99
C=CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=N1	REAL250004903216	0	35	-1.0	-52.09	320.76	2.38	-49.71
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004903217	0	34	-1.0	-49.31	299.57	3.92	-45.39
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(OCC)C=N1	REAL250004903218	0	33	-1.0	-47.85	304.95	-1.54	-49.39
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004903219	0	29	-1.0	-44.68	296.45	3.62	-41.06
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C(CC)=C1	REAL250004903220	0	37	-1.0	-46.66	326.92	3.03	-43.63
C=CCCS(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004903221	0	28	-1.0	-47.02	285.03	2.96	-44.06
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004903222	0	33	-1.0	-56.27	299.22	2.18	-54.09
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004903223	0	37	-1.0	-55.75	318.85	3.39	-52.36
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1C	REAL250004903224	0	32	-1.0	-48.53	294.71	3.65	-44.88
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004903225	0	34	-1.0	-46.96	295.93	3.07	-43.89
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C#N)=C1	REAL250004903226	0	32	-1.0	-50.53	300.24	3.70	-46.83
C=CCCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004903227	0	32	-1.0	-61.14	298.26	0.62	-60.52
C=CCCS(=O)(=O)[N-]C(=O)C1(COCC)CC1	REAL250004903228	0	35	-1.0	-52.44	305.57	2.61	-49.83
C=CCCS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004903229	0	35	-1.0	-53.21	294.19	2.58	-50.63
C=CCCS(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004903230	0	29	-1.0	-49.97	282.39	2.16	-47.81
C=CCCS(=O)(=O)[N-]C(=O)C1CCCCC1CC	REAL250004903231	0	40	-1.0	-47.87	312.79	3.91	-43.96
C=CCCS(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004903232	0	35	-1.0	-51.32	308.96	4.67	-46.65
C=CCCS(=O)(=O)[N-]C(=O)C(C)(CC)CCC	REAL250004903233	0	39	-1.0	-50.14	314.73	3.35	-46.79
C=CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004903234	0	37	-1.0	-46.33	308.59	3.43	-42.90
C=CCCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004903235	0	41	0.0	-55.43	333.01	4.18	-51.25
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004903236	0	28	-1.0	-48.30	265.78	2.09	-46.21
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004903237	0	28	-1.0	-44.66	289.92	3.12	-41.54
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C1CC1	REAL250004903238	0	36	-1.0	-46.62	319.24	3.03	-43.59
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1C	REAL250004903239	0	31	-1.0	-48.56	290.15	3.86	-44.70
C=CCCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004903240	0	35	-1.0	-48.84	288.42	1.21	-47.63
C=CCCS(=O)(=O)[N-]C(=O)C1=NC(C)=C(C)S1	REAL250004903241	0	30	-1.0	-55.14	287.09	1.09	-54.05
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC2=NN(C)C=C21	REAL250004903242	0	38	-1.0	-50.83	322.60	3.03	-47.80
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004903243	0	29	-1.0	-42.67	281.72	2.01	-40.66
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004903244	0	34	-1.0	-45.12	299.02	3.21	-41.91
C=CCCS(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004903245	0	41	-1.0	-47.67	337.47	2.76	-44.91
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004903246	0	38	-1.0	-53.58	326.00	5.38	-48.20
C=CCCS(=O)(=O)[N-]C(=O)C(OC)C1=CN(C)N=C1	REAL250004903247	0	35	-1.0	-54.80	318.52	1.18	-53.62
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C(C)=O)=C1	REAL250004903248	0	36	-1.0	-48.44	316.81	3.89	-44.55
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004903249	0	31	-1.0	-43.63	294.16	2.08	-41.55
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004903250	0	31	-1.0	-45.53	279.51	2.46	-43.07
C=CCCS(=O)(=O)[N-]C(=O)CC1=C(C)SC(C)=N1	REAL250004903251	0	33	-1.0	-52.18	308.91	1.80	-50.38
C=CCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CS1	REAL250004903252	0	33	-1.0	-48.15	310.64	1.90	-46.25
C=CCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004903253	0	39	0.0	-40.22	302.44	2.65	-37.57
C=CCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004903253	1	38	-1.0	-46.08	304.63	0.71	-45.37
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004903254	0	32	-1.0	-46.41	296.49	1.42	-44.99
C=CCCS(=O)(=O)[N-]C(=O)C(C1=CC=CN=C1)C(C)C	REAL250004903255	0	39	-1.0	-50.19	329.09	3.89	-46.30
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1	REAL250004903256	0	31	-1.0	-51.44	282.50	2.25	-49.19
C=CCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1=CC=CC=C1	REAL250004903257	0	38	-1.0	-50.80	326.49	5.22	-45.58
C=CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F	REAL250004903258	0	33	-1.0	-39.97	290.78	2.45	-37.52
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004903259	0	31	-1.0	-56.57	298.40	1.62	-54.95
C=CCCS(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004903260	0	34	-1.0	-52.18	307.53	0.05	-52.13
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004903261	0	35	-1.0	-49.22	293.48	1.27	-47.95
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004903262	0	32	-1.0	-48.99	293.03	0.56	-48.43
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=C2	REAL250004903263	0	38	-1.0	-47.77	324.72	2.77	-45.00
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004903264	0	35	-1.0	-48.15	316.98	4.83	-43.32
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004903265	0	32	-1.0	-57.40	284.64	2.76	-54.64
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)=NC2=C1	REAL250004903266	0	33	-1.0	-54.16	303.86	0.48	-53.68
C=CCCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)OC2=CC=C1	REAL250004903267	0	33	-1.0	-64.06	303.46	0.68	-63.38
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCOCC1	REAL250004903268	0	41	-1.0	-49.59	321.68	2.03	-47.56
C=CCCS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004903269	0	35	-1.0	-48.20	292.48	1.06	-47.14
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004903270	0	41	-1.0	-50.21	319.19	4.33	-45.88
C=CCCS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004903271	0	27	-1.0	-52.93	267.21	0.97	-51.96
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)OC=C1	REAL250004903272	0	34	-1.0	-52.12	302.49	2.87	-49.25
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(CC)=C1	REAL250004903273	0	33	-1.0	-49.73	298.18	2.43	-47.30
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004903274	0	27	-1.0	-44.26	272.11	1.45	-42.81
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004903275	0	36	-1.0	-54.85	311.76	3.20	-51.65
C=CCCS(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004903276	0	31	-1.0	-52.79	290.98	-0.45	-53.24
C=CCCS(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004903277	0	32	-1.0	-47.60	291.14	2.83	-44.77
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)O1	REAL250004903278	0	30	-1.0	-46.41	288.66	1.39	-45.02
C=CCCS(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004903279	0	34	-1.0	-48.10	307.44	3.51	-44.59
C=CCCS(=O)(=O)[N-]C(=O)CN1C=CC(C)=CC1=O	REAL250004903280	0	34	-1.0	-58.33	308.28	2.67	-55.66
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CN21	REAL250004903281	0	35	-1.0	-44.31	307.23	3.22	-41.09
C=CCCS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004903282	0	31	-1.0	-47.85	291.18	0.77	-47.08
C=CCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004903283	0	40	-1.0	-46.64	330.94	4.40	-42.24
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004903284	0	36	-1.0	-44.97	309.47	2.71	-42.26
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCC(OC)C1	REAL250004903285	0	41	-1.0	-51.55	332.88	2.78	-48.77
C=CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004903286	0	32	-1.0	-48.15	294.33	4.01	-44.14
C=CCCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004903287	0	33	-1.0	-49.55	287.97	0.75	-48.80
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC(C)C	REAL250004903288	0	40	-1.0	-51.88	334.37	5.36	-46.52
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004903289	0	30	-1.0	-48.82	277.04	1.65	-47.17
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1OCC	REAL250004903290	0	37	-1.0	-57.16	328.74	2.15	-55.01
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004903291	0	30	-1.0	-44.62	272.69	1.80	-42.82
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004903292	0	36	-1.0	-52.65	319.81	0.96	-51.69
C=CCCS(=O)(=O)[N-]C(=O)COC1CCC(C)CC1	REAL250004903293	0	41	-1.0	-52.25	337.88	3.99	-48.26
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004903294	0	29	-1.0	-49.98	283.04	0.59	-49.39
C=CCCS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004903295	0	35	-1.0	-48.86	292.27	1.22	-47.64
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004903296	0	33	-1.0	-56.30	301.34	3.63	-52.67
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1OC	REAL250004903297	0	34	-1.0	-61.23	305.07	1.94	-59.29
C=CCCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CN(C)N=C1	REAL250004903298	0	36	-1.0	-50.60	329.28	1.89	-48.71
C=CCCS(=O)(=O)[N-]C(=O)C(OC)C(C)CC	REAL250004903299	0	37	-1.0	-49.16	309.77	3.03	-46.13
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004903300	0	35	-1.0	-51.32	317.20	0.18	-51.14
C=CCCS(=O)(=O)[N-]C(=O)CCC(=O)OC(C)(C)C	REAL250004903301	0	39	-1.0	-45.71	333.02	3.23	-42.48
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=N1	REAL250004903302	0	30	-1.0	-47.63	283.14	-2.47	-50.10
C=CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004903303	0	25	-1.0	-50.24	257.69	1.27	-48.97
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1Cl	REAL250004903304	0	31	-1.0	-52.07	294.20	3.95	-48.12
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=N1	REAL250004903305	0	34	-1.0	-53.80	305.69	1.03	-52.77
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004903306	0	40	0.0	-66.78	338.67	4.71	-62.07
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004903307	0	31	-1.0	-46.25	292.04	0.32	-45.93
C=CCCS(=O)(=O)[N-]C(=O)C1(OCC)CCCC1	REAL250004903308	0	38	-1.0	-48.97	313.97	2.21	-46.76
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004903309	0	32	-1.0	-57.78	298.76	-1.69	-59.47
C=CCCS(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)[C@@H](C)CC	REAL250004903310	0	40	-1.0	-58.37	329.36	2.39	-55.98
C=CCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004903311	0	32	-1.0	-54.99	288.09	2.63	-52.36
C=CCCS(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004903312	0	33	-1.0	-53.79	294.65	0.75	-53.04
C=CCCS(=O)(=O)[N-]C(=O)C1CCOC1CC	REAL250004903313	0	35	-1.0	-48.83	294.18	1.17	-47.66
C=CCCS(=O)(=O)[N-]C(=O)COCC1=NC=C(C)O1	REAL250004903314	0	34	-1.0	-56.04	314.54	-0.79	-56.83
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(COC)S1	REAL250004903315	0	31	-1.0	-49.89	302.03	-0.38	-50.27
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004903316	0	32	-1.0	-48.50	282.20	0.39	-48.11
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=N1	REAL250004903317	0	36	-1.0	-52.71	321.39	0.15	-52.56
C=CCCS(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004903318	0	42	-1.0	-47.11	342.37	4.43	-42.68
C=CCCS(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004903319	0	40	-1.0	-49.23	333.97	2.35	-46.88
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004903320	0	28	-1.0	-52.22	273.30	2.49	-49.73
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC(C)C	REAL250004903321	0	37	-1.0	-57.27	327.28	2.46	-54.81
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC2CCCCC21	REAL250004903322	0	44	-1.0	-49.06	335.45	4.98	-44.08
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004903323	0	31	-1.0	-52.33	281.93	2.03	-50.30
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004903324	0	35	-1.0	-50.66	310.56	4.76	-45.90
C=CCCS(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004903325	0	41	-1.0	-49.11	333.43	5.35	-43.76
C=CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004903326	0	25	-1.0	-50.38	265.17	2.22	-48.16
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)C)=C1	REAL250004903327	0	37	-1.0	-51.10	326.79	3.75	-47.35
C=CCCS(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004903328	0	34	-1.0	-52.15	310.57	3.75	-48.40
C=CCCS(=O)(=O)[N-]C(=O)COCC1=CC=NN1C	REAL250004903329	0	35	-1.0	-53.72	317.97	1.36	-52.36
C=CCCS(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004903330	0	35	-1.0	-52.11	299.17	1.83	-50.28
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1C	REAL250004903331	0	30	-1.0	-44.12	288.40	2.04	-42.08
C=CCCS(=O)(=O)[N-]C(=O)C1=COC(CCC)=N1	REAL250004903332	0	33	-1.0	-51.88	302.50	-0.50	-52.38
C=CCCS(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004903333	0	34	-1.0	-51.92	312.61	0.28	-51.64
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004903334	0	32	0.0	-57.50	290.71	4.70	-52.80
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004903334	1	31	-1.0	-47.40	287.29	4.19	-43.21
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004903335	0	31	-1.0	-53.17	286.87	2.15	-51.02
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004903336	0	32	-1.0	-49.79	291.44	1.31	-48.48
C=CCCS(=O)(=O)[N-]C(=O)C1(OC)CCOCC1	REAL250004903337	0	36	-1.0	-48.72	291.01	1.34	-47.38
C=CCCS(=O)(=O)[N-]C(=O)C1=C(COC)N=CS1	REAL250004903338	0	31	-1.0	-51.12	297.09	-0.52	-51.64
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004903339	0	36	-1.0	-53.74	315.39	5.20	-48.54
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=CO1	REAL250004903340	0	34	-1.0	-53.38	301.49	2.69	-50.69
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004903341	0	34	-1.0	-46.25	302.85	2.66	-43.59
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1COC	REAL250004903342	0	35	-1.0	-55.56	316.47	0.11	-55.45
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004903343	0	28	-1.0	-51.98	280.13	0.82	-51.16
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2S1	REAL250004903344	0	30	-1.0	-48.46	293.24	2.38	-46.08
C=CCCS(=O)(=O)[N-]C(=O)C=CC1(C)CCOCC1	REAL250004903345	0	39	-1.0	-50.56	320.28	2.07	-48.49
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004903346	0	35	-1.0	-53.59	302.23	3.13	-50.46
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C(N)=O)C=N1	REAL250004903347	0	34	-1.0	-53.10	307.09	-1.64	-54.74
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004903348	0	35	-1.0	-48.38	293.02	3.21	-45.17
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(C)C2	REAL250004903349	0	36	-1.0	-61.62	316.15	4.25	-57.37
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C(C)C	REAL250004903350	0	39	-1.0	-50.88	336.28	3.45	-47.43
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004903351	0	34	-1.0	-52.12	312.55	1.44	-50.68
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2S1	REAL250004903352	0	30	-1.0	-52.52	293.24	2.25	-50.27
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004903353	0	33	-1.0	-51.63	301.27	3.30	-48.33
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C2=C1CCC2	REAL250004903354	0	38	-1.0	-55.31	323.12	5.28	-50.03
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004903355	0	28	-1.0	-50.80	269.58	2.42	-48.38
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)C)C(C)=C1	REAL250004903356	0	37	-1.0	-59.86	325.66	2.50	-57.36
C=CCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004903357	0	33	-1.0	-48.93	300.91	0.36	-48.57
C=CCCS(=O)(=O)[N-]C(=O)C(CC)CC(F)(F)F	REAL250004903358	0	33	-1.0	-41.69	293.13	3.30	-38.39
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004903359	0	35	-1.0	-47.86	294.25	3.69	-44.17
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC=C1F	REAL250004903360	0	34	-1.0	-51.94	309.48	4.10	-47.84
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CC(C)=C1	REAL250004903361	0	36	-1.0	-47.50	320.34	3.06	-44.44
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004903362	0	32	-1.0	-45.49	293.68	2.21	-43.28
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)C)O1	REAL250004903363	0	36	-1.0	-49.50	319.67	0.09	-49.41
C=CCCS(=O)(=O)[N-]C(=O)C(CC(C)C)CC(C)C	REAL250004903364	0	45	-1.0	-47.90	354.48	5.53	-42.37
C=CCCS(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004903365	0	36	-1.0	-55.96	319.95	3.47	-52.49
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004903366	0	37	-1.0	-50.04	301.70	3.31	-46.73
C=CCCS(=O)(=O)[N-]C(=O)C1CC12CCSCC2	REAL250004903367	0	36	-1.0	-48.58	312.38	3.82	-44.76
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=CS1	REAL250004903368	0	33	-1.0	-49.20	304.73	1.78	-47.42
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2N=C1C	REAL250004903369	0	33	-1.0	-46.34	298.74	3.01	-43.33
C=CCCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004903370	0	25	-1.0	-46.41	258.86	1.25	-45.16
C=CCCS(=O)(=O)[N-]C(=O)CN1C=C(C(C)=O)N=N1	REAL250004903371	0	32	-1.0	-51.25	303.58	-0.10	-51.35
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004903372	0	37	-1.0	-49.56	316.69	3.96	-45.60
C=CCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004903373	0	35	-1.0	-51.66	306.36	-0.12	-51.78
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004903374	0	40	-1.0	-49.44	315.83	3.82	-45.62
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C=C	REAL250004903375	0	33	-1.0	-46.10	291.62	1.04	-45.06
C=CCCS(=O)(=O)[N-]C(=O)CC1CCOCC1OC	REAL250004903376	0	39	-1.0	-47.58	325.21	0.32	-47.26
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC1CCC	REAL250004903377	0	40	-1.0	-50.54	328.12	4.38	-46.16
C=CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004903378	0	28	-1.0	-48.59	278.42	0.84	-47.75
C=CCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004903379	0	35	-1.0	-50.39	306.02	2.44	-47.95
C=CCCS(=O)(=O)[N-]C(=O)CCCC(=O)C(C)(C)C	REAL250004903380	0	41	-1.0	-55.64	346.21	3.71	-51.93
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004903381	0	26	-1.0	-47.71	272.07	2.22	-45.49
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004903382	0	38	-1.0	-54.07	317.19	5.24	-48.83
C=CCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)OC	REAL250004903383	0	38	-1.0	-51.27	328.53	3.84	-47.43
C=CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)CCC2	REAL250004903384	0	34	-1.0	-68.95	304.93	3.72	-65.23
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC1CC	REAL250004903385	0	37	-1.0	-49.97	301.93	3.43	-46.54
C=CCCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004903386	0	33	-1.0	-51.86	292.36	1.09	-50.77
C=CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004903387	0	32	-1.0	-61.10	287.97	1.31	-59.79
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004903388	0	37	-1.0	-49.96	299.47	3.65	-46.31
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004903389	0	30	-1.0	-47.76	285.76	1.41	-46.35
C=CCCS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004903390	0	32	-1.0	-54.67	288.40	1.31	-53.36
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004903391	0	33	-1.0	-54.90	286.11	2.20	-52.70
C=CCCS(=O)(=O)[N-]C(=O)[C@@H](NC(C)=O)C(C)(C)C	REAL250004903392	0	40	-1.0	-45.21	326.96	1.43	-43.78
C=CCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004903393	0	31	-1.0	-45.36	283.85	2.80	-42.56
C=CCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004903394	0	34	-1.0	-52.63	306.87	1.89	-50.74
C=CCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(CC)N=C1C	REAL250004903395	0	40	-1.0	-52.34	345.33	3.01	-49.33
C=CCCS(=O)(=O)[N-]C(=O)CC1=C(C)N(C)N=C1	REAL250004903396	0	34	-1.0	-51.32	303.97	1.63	-49.69
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=C(C#N)C=C1C	REAL250004903397	0	31	-1.0	-47.07	292.99	1.93	-45.14
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(C)=C1	REAL250004903398	0	35	-1.0	-48.13	319.27	4.60	-43.53
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC(OC)C1	REAL250004903399	0	38	-1.0	-48.00	310.74	1.76	-46.24
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004903400	0	30	-1.0	-50.48	280.83	-0.32	-50.80
C=CCCS(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004903401	0	33	-1.0	-54.99	298.30	-2.62	-57.61
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C1CC1	REAL250004903402	0	34	-1.0	-48.78	312.90	3.17	-45.61
C=CCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004903403	0	31	-1.0	-57.59	292.23	0.21	-57.38
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004903404	0	36	-1.0	-61.51	318.89	2.94	-58.57
C=CCCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004903405	0	30	-1.0	-53.18	270.74	1.83	-51.35
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004903406	0	30	-1.0	-44.23	276.05	0.42	-43.81
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)N=C1C	REAL250004903407	0	39	-1.0	-48.98	331.66	3.44	-45.54
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)N=C1C	REAL250004903408	0	37	-1.0	-48.96	321.30	3.65	-45.31
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004903409	0	34	-1.0	-61.03	308.58	4.14	-56.89
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1C	REAL250004903410	0	33	-1.0	-50.80	299.43	0.24	-50.56
C=CCCS(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004903411	0	33	-1.0	-52.24	302.84	2.19	-50.05
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=C1	REAL250004903412	0	30	-1.0	-58.16	295.17	2.31	-55.85
C=CCCS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004903413	0	32	-1.0	-48.54	284.10	3.05	-45.49
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004903414	0	38	-1.0	-49.60	300.96	3.76	-45.84
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2N=C1	REAL250004903415	0	34	-1.0	-59.38	308.44	3.12	-56.26
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C(C)C)C=C1	REAL250004903416	0	38	-1.0	-56.74	325.53	4.19	-52.55
C=CCCS(=O)(=O)[N-]C(=O)C(F)=CC1CCCCC1	REAL250004903417	0	38	-1.0	-46.67	324.61	4.35	-42.32
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004903418	0	28	-1.0	-51.02	273.09	2.40	-48.62
C=CCCS(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004903419	0	34	-1.0	-52.42	309.29	1.69	-50.73
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004903420	0	27	-1.0	-54.56	268.66	1.39	-53.17
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004903421	0	31	-1.0	-54.66	287.30	-0.42	-55.08
C=CCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004903422	0	25	-1.0	-55.12	256.56	1.79	-53.33
C=CCCS(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004903423	0	37	-1.0	-48.52	309.93	1.33	-47.19
C=CCCS(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004903424	0	33	-1.0	-58.96	296.31	0.04	-58.92
C=CCCS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004903425	0	35	-1.0	-47.21	291.85	1.24	-45.97
C=CCCS(=O)(=O)[N-]C(=O)C1CCCCC1OC	REAL250004903426	0	38	-1.0	-51.07	315.86	2.88	-48.19
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004903427	0	30	-1.0	-52.96	277.50	-1.25	-54.21
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004903428	0	28	-1.0	-47.92	279.21	3.35	-44.57
C=CCCS(=O)(=O)[N-]C(=O)CCN1N=CN(C)C1=O	REAL250004903429	0	34	-1.0	-57.73	312.28	2.36	-55.37
C=CCCS(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004903430	0	32	-1.0	-52.44	294.02	1.39	-51.05
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004903431	0	30	-1.0	-49.15	284.56	1.36	-47.79
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004903432	0	30	-1.0	-46.54	288.81	1.43	-45.11
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=N1	REAL250004903433	0	33	-1.0	-52.09	299.99	0.39	-51.70
C=CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004903434	0	37	-1.0	-45.48	299.54	3.46	-42.02
C=CCCS(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004903435	0	35	-1.0	-56.37	303.12	1.71	-54.66
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC)O1	REAL250004903436	0	33	-1.0	-49.40	298.85	-0.50	-49.90
C=CCCS(=O)(=O)[N-]C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004903437	0	29	-1.0	-50.96	287.81	1.60	-49.36
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004903438	0	31	-1.0	-50.90	286.94	-0.36	-51.26
C=CCCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004903439	0	34	-1.0	-47.87	289.55	2.90	-44.97
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004903440	0	28	-1.0	-51.90	277.08	1.21	-50.69
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(C)S1	REAL250004903441	0	34	-1.0	-47.27	316.16	4.09	-43.18
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004903442	0	35	-1.0	-52.75	300.37	0.02	-52.73
C=CCCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004903443	0	32	-1.0	-45.98	284.61	2.69	-43.29
C=CCCS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004903444	0	30	-1.0	-56.12	278.94	-1.58	-57.70
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCC=C	REAL250004903445	0	33	-1.0	-51.77	307.82	4.47	-47.30
C=CCCS(=O)(=O)[N-]C(=O)C1(COC)CCOCC1	REAL250004903446	0	39	-1.0	-49.36	320.33	0.47	-48.89
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)C=N1	REAL250004903447	0	36	-1.0	-53.82	316.51	2.79	-51.03
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004903448	0	36	-1.0	-60.92	318.64	4.88	-56.04
C=CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(=O)OCC	REAL250004903449	0	39	-1.0	-43.78	331.37	3.14	-40.64
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)SC=N1	REAL250004903450	0	33	-1.0	-54.39	303.80	1.74	-52.65
C=CCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004903451	0	31	-1.0	-61.58	293.18	0.98	-60.60
C=CCCS(=O)(=O)[N-]C(=O)[C@H](C)CC1=CC=CC=C1	REAL250004903452	0	37	-1.0	-48.27	320.41	4.67	-43.60
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1C	REAL250004903453	0	30	-1.0	-46.49	288.10	1.54	-44.95
C=CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004903454	0	31	-1.0	-48.14	288.50	2.31	-45.83
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004903455	0	31	-1.0	-48.91	292.80	1.51	-47.40
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N1	REAL250004903456	0	32	-1.0	-46.52	303.83	0.96	-45.56
C=CCCS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004903457	0	33	-1.0	-63.61	303.37	3.42	-60.19
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004903458	0	35	-1.0	-54.40	314.33	2.64	-51.76
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CCC)O1	REAL250004903459	0	36	-1.0	-48.86	320.35	0.27	-48.59
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004903460	0	33	-1.0	-49.16	299.10	2.22	-46.94
C=CCCS(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)C2	REAL250004903461	0	32	-1.0	-44.73	300.77	3.30	-41.43
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004903462	0	37	-1.0	-51.03	310.97	1.17	-49.86
C=CCCS(=O)(=O)[N-]C(=O)CC1=NC=CC=C1OC	REAL250004903463	0	34	-1.0	-55.90	306.01	0.91	-54.99
C=CCCS(=O)(=O)[N-]C(=O)C(CCC)C1=CC=CC=N1	REAL250004903464	0	39	-1.0	-48.78	333.12	3.63	-45.15
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)CC2	REAL250004903465	0	38	-1.0	-46.35	311.39	3.81	-42.54
C=CCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004903466	0	29	-1.0	-46.03	262.87	-0.28	-46.31
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=N2	REAL250004903467	0	37	-1.0	-46.44	318.77	1.47	-44.97
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)C=C1	REAL250004903468	0	35	-1.0	-58.07	306.13	3.48	-54.59
C=CCCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004903469	0	28	-1.0	-50.06	279.94	1.35	-48.71
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL250004903470	0	38	-1.0	-45.66	332.12	2.77	-42.89
C=CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004903471	0	34	-1.0	-46.57	295.14	3.01	-43.56
C=CCCS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004903472	0	37	-1.0	-46.93	300.35	3.44	-43.49
C=CCCS(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004903473	0	34	-1.0	-51.64	312.00	1.92	-49.72
C=CCCS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004903474	0	34	-1.0	-52.44	307.99	3.26	-49.18
C=CCCS(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004903475	0	31	-1.0	-46.70	288.00	2.69	-44.01
C=CCCS(=O)(=O)[N-]C(=O)C1CC(OCC)C1	REAL250004903476	0	35	-1.0	-48.07	304.57	1.65	-46.42
C=CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004903477	0	34	-1.0	-52.62	311.97	1.89	-50.73
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004903478	0	35	-1.0	-55.60	316.09	4.79	-50.81
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004903479	0	35	-1.0	-51.15	315.03	2.57	-48.58
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004903480	0	34	-1.0	-49.44	305.44	2.97	-46.47
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004903481	0	35	-1.0	-47.47	299.50	-0.35	-47.82
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004903482	0	33	-1.0	-45.50	297.43	3.08	-42.42
C=CCCS(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004903483	0	38	-1.0	-50.60	322.59	3.37	-47.23
C=CCCS(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004903484	0	36	-1.0	-48.07	300.74	1.59	-46.48
C=CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004903485	0	38	-1.0	-48.38	307.22	4.24	-44.14
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=C1C1CC1	REAL250004903486	0	37	-1.0	-50.97	323.83	3.91	-47.06
C=CCCS(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004903487	0	38	-1.0	-51.50	311.98	3.96	-47.54
C=CCCS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004903488	0	35	-1.0	-51.24	296.86	3.62	-47.62
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004903489	0	29	-1.0	-53.19	272.80	0.42	-52.77
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004903490	0	33	-1.0	-53.24	280.73	0.86	-52.38
C=CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CN(C)N=C1	REAL250004903491	0	37	-1.0	-50.07	323.80	2.41	-47.66
C=CCCS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004903492	0	39	-1.0	-47.03	326.21	4.03	-43.00
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004903493	0	35	-1.0	-48.27	290.30	1.32	-46.95
C=CCCS(=O)(=O)[N-]C(=O)C1(COC)CCCC1	REAL250004903494	0	38	-1.0	-52.20	316.70	2.37	-49.83
C=CCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004903495	0	34	-1.0	-51.59	291.45	2.34	-49.25
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C=N1	REAL250004903496	0	31	-1.0	-47.25	296.36	1.82	-45.43
C=CCCS(=O)(=O)[N-]C(=O)C(CC)CC(F)F	REAL250004903497	0	33	-1.0	-46.19	289.47	3.25	-42.94
C=CCCS(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004903498	0	37	-1.0	-51.34	308.33	2.41	-48.93
C=CCCS(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004903499	0	40	-1.0	-50.26	322.66	3.92	-46.34
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004903500	0	33	-1.0	-50.89	301.59	3.19	-47.70
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(Cl)=N1	REAL250004903501	0	27	-1.0	-49.71	280.10	0.89	-48.82
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004903502	0	31	-1.0	-58.72	282.56	1.12	-57.60
C=CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CN(C)N=C1	REAL250004903503	0	37	-1.0	-48.86	323.00	2.47	-46.39
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004903504	0	35	-1.0	-50.63	310.57	4.76	-45.87
C=CCCS(=O)(=O)[N-]C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004903505	0	35	-1.0	-46.45	316.91	4.69	-41.76
C=CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC(C)=C2O1	REAL250004903506	0	36	-1.0	-54.07	318.48	4.17	-49.90
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004903507	0	27	-1.0	-45.12	272.01	1.53	-43.59
C=CCCS(=O)(=O)[N-]C(=O)C(CCC)CC(C)C	REAL250004903508	0	42	-1.0	-48.03	337.70	5.01	-43.02
C=CCCS(=O)(=O)[N-]C(=O)C(CC)CC(C)C	REAL250004903509	0	39	-1.0	-47.66	313.50	3.53	-44.13
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)=O)S1	REAL250004903510	0	29	-1.0	-45.69	291.80	0.55	-45.14
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004903511	0	36	-1.0	-48.98	300.30	2.35	-46.63
C=CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004903512	0	35	-1.0	-59.37	305.93	2.11	-57.26
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004903513	0	31	-1.0	-47.61	277.58	1.62	-45.99
C=CCCS(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004903514	0	37	-1.0	-46.25	307.44	1.42	-44.83
C=CCCS(=O)(=O)[N-]C(=O)C(C)OCCCCCC	REAL250004903515	0	43	-1.0	-50.67	363.43	4.47	-46.20
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004903516	0	34	-1.0	-51.82	289.58	2.97	-48.85
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(CC)=N1	REAL250004903517	0	33	-1.0	-55.73	298.39	2.33	-53.40
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004903518	0	33	-1.0	-56.39	294.76	2.07	-54.32
C=CCCS(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004903519	0	32	-1.0	-53.70	297.26	1.29	-52.41
C=CCCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004903520	0	38	-1.0	-51.51	324.71	5.25	-46.26
C=CCCS(=O)(=O)[N-]C(=O)CCC1=C(C)N=CS1	REAL250004903521	0	33	-1.0	-46.65	307.58	1.92	-44.73
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004903522	0	36	-1.0	-54.01	315.08	4.30	-49.71
C=CCCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004903523	0	31	-1.0	-46.35	283.71	2.64	-43.71
C=CCCS(=O)(=O)[N-]C(=O)C(C)OC1=CC=CC=N1	REAL250004903524	0	34	-1.0	-54.30	308.91	1.52	-52.78
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1CCCC2	REAL250004903525	0	38	-1.0	-61.91	324.05	2.80	-59.11
C=CCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCCC1	REAL250004903526	0	38	-1.0	-48.88	312.44	4.59	-44.29
C=CCCS(=O)(=O)[N-]C(=O)C1=C(OC)N(C)N=C1	REAL250004903527	0	32	-1.0	-53.41	297.10	-0.19	-53.60
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)OC)C1	REAL250004903528	0	37	-1.0	-54.51	320.90	2.93	-51.58
C=CCCS(=O)(=O)[N-]C(=O)C1CC(=O)N(CCC)C1	REAL250004903529	0	38	-1.0	-45.25	328.56	2.05	-43.20
C=CCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004903530	0	33	-1.0	-49.51	281.07	3.15	-46.36
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)OC)N=C1	REAL250004903531	0	33	-1.0	-45.18	310.98	1.64	-43.54
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(Cl)C=C1C	REAL250004903532	0	30	-1.0	-43.81	288.36	2.07	-41.74
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CCC1	REAL250004903533	0	38	-1.0	-54.19	330.28	3.13	-51.06
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004903534	0	38	-1.0	-49.46	331.87	5.49	-43.97
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CCC)NC=C1	REAL250004903535	0	35	-1.0	-56.91	307.75	2.65	-54.26
C=CCCS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004903536	0	37	-1.0	-49.58	315.49	2.52	-47.06
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=N1	REAL250004903537	0	34	-1.0	-50.40	314.88	-1.07	-51.47
C=CCCS(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004903538	0	30	-1.0	-51.47	284.94	2.75	-48.72
C=CCCS(=O)(=O)[N-]C(=O)C(C)C(=O)OC(C)(C)C	REAL250004903539	0	39	-1.0	-53.59	329.90	3.81	-49.78
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004903540	0	35	-1.0	-48.75	291.94	3.60	-45.15
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL250004903541	0	39	-1.0	-53.59	332.61	3.20	-50.39
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C	REAL250004903542	0	31	-1.0	-48.82	281.46	3.47	-45.35
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004903543	0	31	-1.0	-60.33	285.90	2.45	-57.88
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004903544	0	28	-1.0	-48.48	263.76	2.05	-46.43
C=CCCS(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004903545	0	36	-1.0	-50.03	320.13	3.51	-46.52
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)OC)=CC=N1	REAL250004903546	0	33	-1.0	-57.23	311.27	1.58	-55.65
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1Cl	REAL250004903547	0	31	-1.0	-58.16	298.21	1.42	-56.74
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004903548	0	35	-1.0	-44.95	301.10	0.94	-44.01
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(CC)C1	REAL250004903549	0	38	-1.0	-44.84	322.56	1.92	-42.92
C=CCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC=N1	REAL250004903550	0	34	-1.0	-46.91	299.59	1.81	-45.10
C=CCCS(=O)(=O)[N-]C(=O)C1=COC2=C(C)C=CC=C12	REAL250004903551	0	34	-1.0	-55.82	309.81	3.72	-52.10
C=CCCS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004903552	0	37	-1.0	-47.48	294.49	3.28	-44.20
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)CCC=C)N=N1	REAL250004903553	0	34	-1.0	-51.29	315.52	1.19	-50.10
C=CCCS(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004903554	0	32	-1.0	-52.93	297.25	1.30	-51.63
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004903555	0	34	-1.0	-48.92	291.18	3.04	-45.88
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004903556	0	28	-1.0	-44.58	273.82	2.38	-42.20
C=CCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCOCC1	REAL250004903557	0	39	-1.0	-47.22	317.29	2.47	-44.75
C=CCCS(=O)(=O)[N-]C(=O)C1=CON=C1COC	REAL250004903558	0	31	-1.0	-49.11	290.40	-0.22	-49.33
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(C)=C(C)C1	REAL250004903559	0	38	-1.0	-49.14	314.28	4.02	-45.12
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004903560	0	35	-1.0	-49.12	298.23	3.55	-45.57
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004903561	0	31	-1.0	-55.78	285.85	0.24	-55.54
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004903562	0	31	-1.0	-58.88	285.44	1.33	-57.55
C=CCCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004903563	0	35	-1.0	-49.99	301.55	3.68	-46.31
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004903564	0	36	-1.0	-59.71	311.23	3.99	-55.72
C=CCCS(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004903565	0	35	-1.0	-48.01	306.34	1.48	-46.53
C=CCCS(=O)(=O)[N-]C(=O)CC1=NC(C2CC2)=NN1C	REAL250004903566	0	37	-1.0	-52.59	332.10	2.86	-49.73
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004903567	0	36	-1.0	-45.98	312.62	3.04	-42.94
C=CCCS(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004903568	0	31	-1.0	-41.97	293.17	2.93	-39.04
C=CCCS(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004903569	0	34	-1.0	-55.12	310.40	3.19	-51.93
C=CCCS(=O)(=O)[N-]C(=O)C1=C2CC(C)CCN2N=C1	REAL250004903570	0	38	-1.0	-53.16	324.51	2.72	-50.44
C=CCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(F)C=C12	REAL250004903571	0	31	-1.0	-55.43	294.80	3.11	-52.32
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC(C)C	REAL250004903572	0	37	-1.0	-47.75	311.18	3.60	-44.15
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC(C)=N1	REAL250004903573	0	35	-1.0	-48.63	315.07	2.18	-46.45
C=CCCS(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004903574	0	41	-1.0	-49.13	324.80	4.72	-44.41
C=CCCS(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004903575	0	33	-1.0	-57.81	296.86	-0.30	-58.11
C=CCCS(=O)(=O)[N-]C(=O)CC(C)CCC=C(C)C	REAL250004903576	0	43	-1.0	-46.69	352.56	5.15	-41.54
C=CCCS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004903577	0	31	-1.0	-57.28	284.68	1.16	-56.12
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004903578	0	33	-1.0	-56.39	296.79	3.21	-53.18
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CC=C)N=N1	REAL250004903579	0	31	-1.0	-52.07	294.00	0.42	-51.65
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004903580	0	34	-1.0	-51.93	305.12	0.99	-50.94
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004903581	0	40	-1.0	-49.76	332.55	4.35	-45.41
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCC2=CC=CC=C21	REAL250004903582	0	38	-1.0	-51.21	322.18	5.17	-46.04
C=CCCS(=O)(=O)[N-]C(=O)C12CC(C(=O)OC)(C1)C2	REAL250004903583	0	35	-1.0	-48.60	316.21	2.97	-45.63
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C(C)C)N=C1C	REAL250004903584	0	37	-1.0	-52.34	322.98	2.45	-49.89
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004903585	0	30	-1.0	-47.35	288.40	1.93	-45.42
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004903586	0	40	-1.0	-53.97	336.43	5.13	-48.84
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004903587	0	35	-1.0	-53.63	309.47	4.90	-48.73
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCOC2=N1	REAL250004903588	0	33	-1.0	-55.48	300.60	-1.20	-56.68
C=CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(F)C=C1	REAL250004903589	0	37	-1.0	-47.88	331.96	5.05	-42.83
C=CCCS(=O)(=O)[N-]C(=O)CN1N=C(C)N(C)C1=O	REAL250004903590	0	34	-1.0	-61.83	312.28	1.72	-60.11
C=CCCS(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004903591	0	36	-1.0	-53.31	317.13	3.39	-49.92
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004903592	0	29	-1.0	-49.11	275.68	1.18	-47.93
C=CCCS(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004903593	0	43	-1.0	-47.37	336.74	4.77	-42.60
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(N(C)C)C=N1	REAL250004903594	0	34	-1.0	-54.24	305.92	0.64	-53.60
C=CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=NC=C1	REAL250004903595	0	34	-1.0	-49.19	302.43	2.84	-46.35
C=CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CC=N1	REAL250004903596	0	34	-1.0	-52.96	304.05	3.89	-49.07
C=CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CN=C1	REAL250004903597	0	34	-1.0	-50.53	302.38	2.83	-47.70
C=CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004903598	0	32	-1.0	-51.44	289.73	2.99	-48.45
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004903599	0	37	-1.0	-48.73	305.65	3.58	-45.15
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004903600	0	33	-1.0	-50.94	301.24	3.30	-47.64
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004903601	0	35	-1.0	-57.18	306.35	2.45	-54.73
C=CCCS(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004903602	0	41	-1.0	-49.52	331.38	4.72	-44.80
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004903603	0	38	-1.0	-48.97	322.80	5.05	-43.92
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004903604	0	35	-1.0	-50.18	303.42	3.96	-46.22
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004903605	0	36	-1.0	-49.52	295.95	3.67	-45.85
C=CCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CN=C1	REAL250004903606	0	34	-1.0	-43.16	300.21	3.31	-39.85
C=CCCS(=O)(=O)[N-]C(=O)CC1=NN(CC)C=C1	REAL250004903607	0	34	-1.0	-57.51	306.21	2.02	-55.49
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1SC	REAL250004903608	0	31	-1.0	-57.52	290.98	1.83	-55.69
C=CCCS(=O)(=O)[N-]C(=O)CC1=CN2CCCCC2=N1	REAL250004903609	0	38	-1.0	-61.17	325.65	3.70	-57.47
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(SC)=N1	REAL250004903610	0	31	-1.0	-52.24	299.60	2.08	-50.16
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)CNC(C)=O	REAL250004903611	0	37	-1.0	-57.17	318.74	0.18	-56.99
C=CCCS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004903612	0	38	-1.0	-50.60	318.98	4.46	-46.14
C=CCCS(=O)(=O)[N-]C(=O)CC(OC)C(F)(F)F	REAL250004903613	0	31	-1.0	-43.34	290.64	1.25	-42.09
C=CCCS(=O)(=O)[N-]C(=O)CC1(CSC)CC1	REAL250004903614	0	35	-1.0	-47.33	315.69	3.54	-43.79
C=CCCS(=O)(=O)[N-]C(=O)C12CC3CC(C(=O)N1)C2C3	REAL250004903615	0	37	-1.0	-48.22	309.94	0.27	-47.95
C=CCCS(=O)(=O)[N-]C(=O)CN1C=NC(C(N)=O)=N1	REAL250004903616	0	31	-1.0	-60.24	295.49	-1.76	-62.00
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004903617	0	35	-1.0	-53.08	315.69	0.44	-52.64
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004903618	0	44	-1.0	-48.45	352.47	5.55	-42.90
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(OC)=C1	REAL250004903619	0	33	-1.0	-46.44	309.90	2.52	-43.92
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)C=CN2C=N1	REAL250004903620	0	34	-1.0	-67.34	308.24	4.57	-62.77
C=CCCS(=O)(=O)[N-]C(=O)CC1(C#N)CCCCC1	REAL250004903621	0	38	-1.0	-53.12	315.33	3.31	-49.81
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(F)(F)F	REAL250004903622	0	33	-1.0	-42.77	290.81	2.48	-40.29
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004903623	0	35	-1.0	-49.44	307.51	3.06	-46.38
C=CCCS(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004903624	0	36	-1.0	-46.72	304.20	1.90	-44.82
C=CCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004903625	0	37	-1.0	-49.72	306.36	3.31	-46.41
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004903626	0	31	-1.0	-56.26	293.30	0.47	-55.79
C=CCCS(=O)(=O)[N-]C(=O)C(CC(=C)C)NC(C)=O	REAL250004903627	0	38	-1.0	-57.97	326.35	1.86	-56.11
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(CCCCC)=NN1	REAL250004903628	0	40	-1.0	-46.21	349.29	2.78	-43.43
C=CCCS(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CC(C)=N1	REAL250004903629	0	32	-1.0	-51.27	306.26	2.20	-49.07
C=CCCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004903630	0	35	-1.0	-53.24	314.17	2.96	-50.28
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004903631	0	36	-1.0	-53.64	308.38	2.89	-50.75
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004903632	0	32	-1.0	-44.07	294.91	3.24	-40.83
C=CCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004903633	0	32	-1.0	-48.88	292.14	2.73	-46.15
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004903634	0	28	-1.0	-50.44	270.40	1.40	-49.04
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C2=NOC=C2)OC=N1	REAL250004903635	0	30	-1.0	-64.51	287.94	-1.25	-65.76
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C(C)C	REAL250004903636	0	37	-1.0	-53.25	317.12	4.48	-48.77
C=CCCS(=O)(=O)[N-]C(=O)CC(C)N1C=CC(C)=N1	REAL250004903637	0	37	-1.0	-47.55	321.55	2.40	-45.15
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004903638	0	35	-1.0	-49.06	291.89	3.52	-45.54
C=CCCS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004903639	0	36	-1.0	-50.07	320.38	3.20	-46.87
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004903640	0	31	-1.0	-52.39	288.25	3.63	-48.76
C=CCCS(=O)(=O)[N-]C(=O)C(OC)C1CCOC1	REAL250004903641	0	36	-1.0	-49.70	303.27	0.80	-48.90
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004903642	0	36	-1.0	-53.55	314.00	2.91	-50.64
C=CCCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004903643	0	31	-1.0	-48.39	287.80	2.89	-45.50
C=CCCS(=O)(=O)[N-]C(=O)CCOCCCOC	REAL250004903644	0	38	-1.0	-46.02	333.34	0.32	-45.70
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(COC)=C1	REAL250004903645	0	34	-1.0	-50.36	310.36	0.72	-49.64
C=CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004903646	0	31	-1.0	-50.34	283.95	2.17	-48.17
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004903647	0	32	-1.0	-55.78	288.07	2.21	-53.57
C=CCCS(=O)(=O)[N-]C(=O)C(C)(F)CCCC	REAL250004903648	0	36	-1.0	-46.74	309.60	3.23	-43.51
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004903649	0	31	-1.0	-44.54	282.01	-0.15	-44.69
C=CCCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004903650	0	36	-1.0	-59.47	308.37	3.94	-55.53
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004903651	0	35	-1.0	-51.96	309.47	4.91	-47.05
C=CCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCC1	REAL250004903652	0	38	-1.0	-51.66	311.44	3.41	-48.25
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1C	REAL250004903653	0	38	-1.0	-50.69	328.39	5.28	-45.41
C=CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004903654	0	36	-1.0	-52.58	315.04	3.81	-48.77
C=CCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCCC1	REAL250004903655	0	41	-1.0	-51.85	330.46	4.02	-47.83
C=CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CO1	REAL250004903656	0	34	-1.0	-47.37	302.79	2.89	-44.48
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)CC2=C1	REAL250004903657	0	36	-1.0	-51.62	317.14	3.41	-48.21
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004903658	0	41	-1.0	-49.46	329.04	4.61	-44.85
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(COC)=CS1	REAL250004903659	0	32	-1.0	-52.41	306.75	1.46	-50.95
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1CC	REAL250004903660	0	35	-1.0	-53.11	292.88	2.54	-50.57
C=CCCS(=O)(=O)[N-]C(=O)CC(C)C1CCCO1	REAL250004903661	0	38	-1.0	-48.46	312.66	2.01	-46.45
C=CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004903662	0	32	-1.0	-52.98	290.21	0.30	-52.68
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004903663	0	31	-1.0	-52.49	289.45	0.54	-51.95
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004903664	0	35	-1.0	-50.22	301.40	3.69	-46.53
C=CCCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004903665	0	31	-1.0	-45.67	285.07	2.58	-43.09
C=CCCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004903666	0	28	-1.0	-55.62	270.23	0.94	-54.68
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC=C(C)CC1	REAL250004903667	0	38	-1.0	-48.87	313.98	3.83	-45.04
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004903668	0	38	-1.0	-48.31	324.02	2.26	-46.05
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004903669	0	27	-1.0	-59.03	260.67	0.98	-58.05
C=CCCS(=O)(=O)[N-]C(=O)C1(COC)CCCCC1	REAL250004903670	0	41	-1.0	-51.36	328.67	2.85	-48.51
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCCN12	REAL250004903671	0	38	-1.0	-53.00	315.28	3.55	-49.45
C=CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=CC=C1C	REAL250004903672	0	40	-1.0	-48.28	336.90	5.18	-43.10
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C(F)F)O1	REAL250004903673	0	31	-1.0	-47.57	295.64	2.47	-45.10
C=CCCS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004903674	0	32	-1.0	-48.69	286.09	-0.18	-48.87
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004903675	0	33	-1.0	-51.70	293.46	0.73	-50.97
C=CCCS(=O)(=O)[N-]C(=O)CC1(C#N)CCOCC1	REAL250004903676	0	36	-1.0	-50.60	306.88	0.98	-49.62
C=CCCS(=O)(=O)[N-]C(=O)C1CC2=C(Cl)C=CC=C21	REAL250004903677	0	32	-1.0	-48.47	304.64	4.45	-44.02
C=CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=CO1	REAL250004903678	0	34	-1.0	-46.58	301.48	2.85	-43.73
C=CCCS(=O)(=O)[N-]C(=O)CC(C1CCC1)C1CCC1	REAL250004903679	0	44	-1.0	-48.81	347.42	5.50	-43.31
C=CCCS(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004903680	0	41	-1.0	-50.52	318.97	4.66	-45.86
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004903681	0	29	-1.0	-45.17	277.04	0.92	-44.25
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004903682	0	41	-1.0	-48.44	335.50	5.01	-43.43
C=CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=N1	REAL250004903683	0	29	-1.0	-50.88	285.79	1.95	-48.93
C=CCCS(=O)(=O)[N-]C(=O)C(CCC)OCC	REAL250004903684	0	37	-1.0	-51.25	315.42	2.77	-48.48
C=CCCS(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004903685	0	36	-1.0	-50.16	309.16	5.10	-45.06
C=CCCS(=O)(=O)[N-]C(=O)C(OCC)C1CC1	REAL250004903686	0	35	-1.0	-51.58	306.76	3.17	-48.41
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(SC)O1	REAL250004903687	0	32	-1.0	-50.35	303.92	2.54	-47.81
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004903688	0	29	-1.0	-50.46	282.84	2.98	-47.48
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1	REAL250004903689	0	37	-1.0	-53.65	320.46	4.72	-48.93
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004903690	0	32	-1.0	-51.44	294.32	2.04	-49.40
C=CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=NC=C1	REAL250004903691	0	36	-1.0	-46.13	312.81	2.85	-43.28
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004903692	0	30	-1.0	-51.02	288.15	2.32	-48.70
C=CCCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004903693	0	27	-1.0	-52.49	266.13	0.57	-51.92
C=CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1C	REAL250004903694	0	38	-1.0	-53.20	333.30	4.36	-48.84
C=CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC(C)=C1	REAL250004903695	0	38	-1.0	-52.05	338.54	4.34	-47.71
C=CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004903696	0	30	-1.0	-57.65	290.68	2.25	-55.40
C=CCCS(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004903697	0	31	-1.0	-56.21	297.47	1.67	-54.54
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN2C=CN=C12	REAL250004903698	0	34	-1.0	-61.61	308.09	4.26	-57.35
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004903699	0	38	-1.0	-49.55	316.22	4.25	-45.30
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCC	REAL250004903700	0	34	-1.0	-47.99	302.52	2.58	-45.41
C=CCCS(=O)(=O)[N-]C(=O)COCC1=CC=C(C)C=C1	REAL250004903701	0	38	-1.0	-51.90	338.54	4.35	-47.55
C=CCCS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004903702	0	31	-1.0	-48.03	284.57	2.97	-45.06
C=CCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004903702	1	32	0.0	-43.83	287.99	3.48	-40.35
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1C	REAL250004903703	0	35	-1.0	-52.82	304.29	2.82	-50.00
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=CNC1=O	REAL250004903704	0	34	-1.0	-66.25	305.87	1.48	-64.77
C=CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004903705	0	28	-1.0	-46.14	274.23	1.46	-44.68
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CC(C)=C1	REAL250004903706	0	37	-1.0	-49.88	325.47	4.72	-45.16
C=CCCS(=O)(=O)[N-]C(=O)C1(OCC)CCC1	REAL250004903707	0	35	-1.0	-48.91	299.17	1.60	-47.31
C=CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1CC	REAL250004903708	0	31	-1.0	-46.46	296.04	2.32	-44.14
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(N)=O)O1	REAL250004903709	0	33	-1.0	-48.53	315.14	-0.99	-49.52
C=CCCS(=O)(=O)[N-]C(=O)C(CCCC)C(C)C	REAL250004903710	0	42	-1.0	-47.93	335.47	4.86	-43.07
C=CCCS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004903711	0	35	-1.0	-50.11	301.68	2.60	-47.51
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004903712	0	38	-1.0	-48.70	316.19	4.26	-44.44
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC(F)=CC=C21	REAL250004903713	0	35	-1.0	-47.17	308.64	4.79	-42.38
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004903714	0	28	-1.0	-57.19	279.25	0.97	-56.22
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(OC)C=C1	REAL250004903715	0	36	-1.0	-51.09	322.00	3.22	-47.87
C=CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004903716	0	25	-1.0	-50.73	265.18	2.23	-48.50
C=CCCS(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CS1	REAL250004903717	0	32	-1.0	-48.12	301.19	3.71	-44.41
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004903718	0	33	-1.0	-53.12	300.84	0.67	-52.45
C=CCCS(=O)(=O)[N-]C(=O)CCCOCCOCC	REAL250004903719	0	41	-1.0	-52.02	355.15	1.44	-50.58
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(SC)=C1	REAL250004903720	0	32	-1.0	-49.65	307.03	2.72	-46.93
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(NC(C)=O)=C1	REAL250004903721	0	34	-1.0	-52.87	312.72	1.39	-51.48
C=CCCS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004903722	0	31	-1.0	-51.48	284.63	1.30	-50.18
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004903723	0	31	-1.0	-53.95	292.36	3.20	-50.75
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC(OC)=NO1	REAL250004903724	0	34	-1.0	-44.73	311.98	-0.22	-44.95
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004903725	0	34	-1.0	-49.57	309.74	3.07	-46.50
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004903726	0	30	-1.0	-48.73	292.21	2.28	-46.45
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004903727	0	25	-1.0	-51.27	265.16	2.17	-49.10
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004903728	0	39	-1.0	-51.28	327.76	2.68	-48.60
C=CCCS(=O)(=O)[N-]C(=O)CC(CC)C(C)(C)C	REAL250004903729	0	42	-1.0	-47.24	324.51	3.73	-43.51
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1CC	REAL250004903730	0	34	-1.0	-47.98	301.36	4.22	-43.76
C=CCCS(=O)(=O)[N-]C(=O)C1=C(COC)SC=C1	REAL250004903731	0	32	-1.0	-52.94	302.06	1.46	-51.48
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004903732	0	35	-1.0	-56.32	313.96	4.56	-51.76
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2CCC(C)CC2=N1	REAL250004903733	0	38	-1.0	-59.60	326.66	3.42	-56.18
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004903734	0	37	-1.0	-45.60	313.62	3.77	-41.83
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C)=C1	REAL250004903735	0	38	-1.0	-50.98	331.98	5.43	-45.55
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004903736	0	28	-1.0	-49.77	277.31	1.80	-47.97
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004903737	0	27	-1.0	-49.04	265.15	-1.75	-50.79
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CN=C(C)S1	REAL250004903738	0	31	-1.0	-50.17	299.86	1.87	-48.30
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004903739	0	30	-1.0	-51.67	281.47	1.86	-49.81
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004903740	0	34	-1.0	-47.86	314.46	-1.55	-49.41
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004903741	0	33	-1.0	-58.62	296.78	0.45	-58.17
C=CCCS(=O)(=O)[N-]C(=O)C(OCC)C(C)C	REAL250004903742	0	37	-1.0	-50.73	312.31	3.12	-47.61
C=CCCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)C	REAL250004903743	0	37	-1.0	-45.02	310.20	0.74	-44.28
C=CCCS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004903744	0	34	-1.0	-44.79	288.43	0.06	-44.73
C=CCCS(=O)(=O)[N-]C(=O)C1=CON=C1CC	REAL250004903745	0	30	-1.0	-46.50	278.24	1.46	-45.04
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004903746	0	32	-1.0	-48.97	295.02	3.02	-45.95
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004903747	0	33	-1.0	-65.50	296.72	-1.49	-66.99
C=CCCS(=O)(=O)[N-]C(=O)C(CC)NC(C)=O	REAL250004903748	0	34	-1.0	-45.59	295.52	-0.45	-46.04
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=C1F	REAL250004903749	0	31	-1.0	-55.86	291.39	3.58	-52.28
C=CCCS(=O)(=O)[N-]C(=O)[C@@H](CC(C)C)NC(C)=O	REAL250004903750	0	40	-1.0	-58.46	334.09	2.00	-56.46
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)C=CC2=N1	REAL250004903751	0	34	-1.0	-59.72	310.40	3.78	-55.94
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004903752	0	30	-1.0	-54.62	293.36	2.27	-52.35
C=CCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004903753	0	30	-1.0	-47.16	274.80	-0.34	-47.50
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004903754	0	31	-1.0	-60.27	285.94	3.14	-57.13
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CCC1	REAL250004903755	0	38	-1.0	-48.75	329.19	3.88	-44.87
C=CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)C	REAL250004903756	0	33	-1.0	-47.25	298.11	2.06	-45.19
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)S1	REAL250004903757	0	31	-1.0	-51.16	290.18	3.16	-48.00
C=CCCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004903758	0	35	-1.0	-51.61	292.23	3.52	-48.09
C=CCCS(=O)(=O)[N-]C(=O)C1CC1(C)Br	REAL250004903759	0	28	-1.0	-48.07	270.90	2.41	-45.66
C=CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004903760	0	31	-1.0	-52.91	278.60	2.70	-50.21
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCCO1	REAL250004903761	0	41	-1.0	-51.71	327.66	3.37	-48.34
C=CCCS(=O)(=O)[N-]C(=O)C(C)=CC1CCC(C)CC1	REAL250004903762	0	44	-1.0	-50.67	349.86	5.52	-45.15
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=CC=C21	REAL250004903763	0	34	-1.0	-61.13	310.00	2.65	-58.48
C=CCCS(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004903764	0	38	-1.0	-50.66	312.04	2.44	-48.22
C=CCCS(=O)(=O)[N-]C(=O)CN1CC(=O)N(C)C1=O	REAL250004903765	0	33	-1.0	-51.88	305.43	0.35	-51.53
C=CCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004903766	0	36	-1.0	-49.41	299.72	1.50	-47.91
C=CCCS(=O)(=O)[N-]C(=O)C1=COC(SC)=C1	REAL250004903767	0	29	-1.0	-51.68	287.47	1.93	-49.75
C=CCCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004903768	0	28	-1.0	-52.14	278.06	1.83	-50.31
C=CCCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004903769	0	35	-1.0	-50.14	301.39	3.85	-46.29
C=CCCS(=O)(=O)[N-]C(=O)CCCCCCSC	REAL250004903770	0	40	-1.0	-47.92	353.37	4.76	-43.16
C=CCCS(=O)(=O)[N-]C(=O)C=CSC1=CC=CC=C1	REAL250004903771	0	33	-1.0	-50.79	318.11	4.46	-46.33
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(C)=O	REAL250004903772	0	35	-1.0	-63.33	304.96	1.21	-62.12
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004903773	0	32	-1.0	-49.17	301.32	3.71	-45.46
C=CCCS(=O)(=O)[N-]C(=O)CC1=C2CCCCN2N=C1	REAL250004903774	0	38	-1.0	-52.71	326.39	2.79	-49.92
C=CCCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004903775	0	32	-1.0	-46.66	280.86	0.54	-46.12
C=CCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004903776	0	35	-1.0	-49.74	295.15	3.90	-45.84
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004903777	0	35	-1.0	-50.43	296.28	3.47	-46.96
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004903778	0	38	-1.0	-52.04	303.63	3.56	-48.48
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1C	REAL250004903779	0	34	-1.0	-48.52	299.72	0.98	-47.54
C=CCCS(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004903780	0	36	-1.0	-55.36	317.34	4.02	-51.34
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCC(F)(F)CC1	REAL250004903781	0	37	-1.0	-44.59	309.29	3.39	-41.20
C=CCCS(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004903782	0	34	-1.0	-45.27	294.35	2.15	-43.12
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CCOC)N=C1	REAL250004903783	0	35	-1.0	-49.45	319.88	0.43	-49.02
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(OC)=C1C	REAL250004903784	0	38	-1.0	-53.25	325.66	3.47	-49.78
C=CCCS(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004903785	0	38	-1.0	-48.75	330.38	5.28	-43.47
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004903786	0	31	-1.0	-61.17	283.62	1.31	-59.86
C=CCCS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004903787	0	35	-1.0	-46.50	294.86	1.15	-45.35
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004903788	0	36	-1.0	-49.12	286.25	3.31	-45.81
C=CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(Cl)C=C21	REAL250004903789	0	32	-1.0	-47.92	304.65	4.46	-43.46
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C	REAL250004903790	0	34	-1.0	-52.52	304.33	1.94	-50.58
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004903791	0	31	-1.0	-45.52	298.47	1.91	-43.61
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004903792	0	30	-1.0	-52.72	289.47	1.93	-50.79
C=CCCS(=O)(=O)[N-]C(=O)C(OCC)C1CCOC1	REAL250004903793	0	39	-1.0	-49.55	329.88	1.89	-47.66
C=CCCS(=O)(=O)[N-]C(=O)C(C)C(C)C(C)(C)C	REAL250004903794	0	42	-1.0	-44.50	315.09	3.47	-41.03
C=CCCS(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004903795	0	38	-1.0	-49.71	338.72	5.59	-44.12
C=CCCS(=O)(=O)[N-]C(=O)C1(CC)CCNC1=O	REAL250004903796	0	35	-1.0	-48.62	293.62	-0.19	-48.81
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=C(OC)C=C1F	REAL250004903797	0	31	-1.0	-55.63	290.18	0.25	-55.38
C=CCCS(=O)(=O)[N-]C(=O)C(C)CN1C=CC(C)=N1	REAL250004903798	0	37	-1.0	-47.76	326.40	2.74	-45.02
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004903799	0	35	-1.0	-67.52	311.05	3.35	-64.17
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CN=C1F	REAL250004903800	0	30	-1.0	-55.19	281.27	1.61	-53.58
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C=C1C	REAL250004903801	0	30	-1.0	-43.34	277.91	1.59	-41.75
C=CCCS(=O)(=O)[N-]C(=O)C1CC12CC(OCC)C2	REAL250004903802	0	39	-1.0	-50.79	335.71	3.07	-47.72
C=CCCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004903803	0	26	-1.0	-45.16	263.82	1.24	-43.92
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004903804	0	28	-1.0	-49.04	277.26	0.64	-48.40
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CCC)S1	REAL250004903805	0	34	-1.0	-50.95	316.28	4.10	-46.85
C=CCCS(=O)(=O)[N-]C(=O)CCCCCOCC	REAL250004903806	0	40	-1.0	-49.02	342.66	2.78	-46.24
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004903807	0	35	-1.0	-55.78	302.68	2.72	-53.06
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1C1CC1	REAL250004903808	0	38	-1.0	-54.38	335.85	3.51	-50.87
C=CCCS(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004903809	0	39	-1.0	-46.93	308.00	2.29	-44.64
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004903810	0	30	-1.0	-46.17	281.80	3.93	-42.24
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004903811	0	33	-1.0	-58.59	301.37	3.19	-55.40
C=CCCS(=O)(=O)[N-]C(=O)C(OCC)C1CCCC1	REAL250004903812	0	41	-1.0	-50.83	339.97	4.40	-46.43
C=CCCS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004903813	0	35	-1.0	-50.34	302.26	3.90	-46.44
C=CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCCC1	REAL250004903814	0	37	-1.0	-48.21	321.29	3.30	-44.91
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=C1	REAL250004903815	0	34	-1.0	-51.62	302.02	1.82	-49.80
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004903816	0	35	-1.0	-50.77	317.49	2.94	-47.83
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC#N)N=C1	REAL250004903817	0	35	-1.0	-51.47	322.88	2.31	-49.16
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004903818	0	31	-1.0	-54.23	286.25	0.94	-53.29
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CC)C=N1	REAL250004903819	0	36	-1.0	-54.25	319.03	3.18	-51.07
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004903820	0	36	-1.0	-54.39	298.34	2.39	-52.00
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=CN=C1SC	REAL250004903821	0	30	-1.0	-53.87	289.36	0.24	-53.63
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004903822	0	31	-1.0	-51.55	290.64	0.26	-51.29
C=CCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004903823	0	30	-1.0	-50.69	280.07	-1.01	-51.70
C=CCCS(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004903824	0	35	-1.0	-63.29	302.03	2.25	-61.04
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1CC	REAL250004903825	0	40	-1.0	-51.19	318.96	3.95	-47.24
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004903826	0	31	-1.0	-55.89	293.17	1.87	-54.02
C=CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)S1	REAL250004903827	0	34	-1.0	-49.03	313.15	3.86	-45.17
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004903828	0	30	-1.0	-51.41	282.51	1.86	-49.55
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(CC)N=C1	REAL250004903829	0	38	-1.0	-51.94	330.25	3.22	-48.72
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004903830	0	32	-1.0	-54.06	298.10	3.95	-50.11
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004903831	0	32	-1.0	-48.06	298.98	3.97	-44.09
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)C)N=C1C	REAL250004903832	0	38	-1.0	-44.73	329.98	2.57	-42.16
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004903833	0	31	-1.0	-53.13	285.36	2.88	-50.25
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2=NN=CN2CC1	REAL250004903834	0	37	-1.0	-52.89	313.79	4.30	-48.59
C=CCCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004903835	0	32	-1.0	-62.08	281.64	-0.11	-62.19
C=CCCS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004903836	0	31	-1.0	-49.44	278.57	-1.80	-51.24
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)N=CO1	REAL250004903837	0	27	-1.0	-48.48	273.27	-1.57	-50.05
C=CCCS(=O)(=O)[N-]C(=O)C1(C2=CC(C)=NO2)CC1	REAL250004903838	0	34	-1.0	-46.44	306.39	3.36	-43.08
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004903839	0	30	-1.0	-58.57	281.39	1.20	-57.37
C=CCCS(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004903840	0	37	-1.0	-51.59	314.23	-0.20	-51.79
C=CCCS(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004903841	0	41	0.0	-57.27	317.29	3.29	-53.98
C=CCCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004903842	0	33	-1.0	-51.41	298.09	4.15	-47.26
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004903843	0	28	-1.0	-56.75	279.22	2.62	-54.13
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CO1	REAL250004903844	0	41	-1.0	-51.27	333.55	3.36	-47.91
C=CCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004903845	0	36	-1.0	-45.52	300.40	2.93	-42.59
C=CCCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004903846	0	35	-1.0	-48.19	290.83	3.45	-44.74
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C=C1	REAL250004903847	0	35	-1.0	-57.17	306.25	3.65	-53.52
C=CCCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004903848	0	33	-1.0	-60.11	306.24	2.19	-57.92
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C(C)C	REAL250004903849	0	38	-1.0	-47.16	317.31	1.82	-45.34
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004903850	0	31	-1.0	-50.10	279.37	2.37	-47.73
C=CCCS(=O)(=O)[N-]C(=O)C1(OC(C)C)CCC1	REAL250004903851	0	38	-1.0	-48.48	317.35	2.44	-46.04
C=CCCS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004903852	0	32	-1.0	-46.66	283.80	-1.09	-47.75
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OC	REAL250004903853	0	34	-1.0	-57.81	300.51	2.21	-55.60
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004903854	0	29	-1.0	-50.49	282.68	2.87	-47.62
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=N1	REAL250004903855	0	30	-1.0	-51.20	292.86	2.27	-48.93
C=CCCS(=O)(=O)[N-]C(=O)C1=COC(C(C)(C)C)=N1	REAL250004903856	0	36	-1.0	-52.56	321.28	-0.12	-52.68
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004903857	0	35	-1.0	-48.09	307.15	4.21	-43.88
C=CCCS(=O)(=O)[N-]C(=O)CCC1CC(C)(C)CO1	REAL250004903858	0	41	-1.0	-49.28	341.29	2.66	-46.62
C=CCCS(=O)(=O)[N-]C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004903859	0	41	-1.0	-50.52	343.56	4.78	-45.74
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004903860	0	36	-1.0	-40.90	280.97	3.06	-37.84
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004903861	0	36	-1.0	-48.10	307.55	2.25	-45.85
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004903862	0	28	-1.0	-59.04	279.26	2.56	-56.48
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(CC(C)C)C=C1	REAL250004903863	0	37	-1.0	-58.96	326.73	2.86	-56.10
C=CCCS(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004903864	0	40	-1.0	-47.69	347.04	5.76	-41.93
C=CCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004903865	0	38	-1.0	-52.87	319.39	2.51	-50.36
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004903866	0	35	-1.0	-49.52	298.56	0.91	-48.61
C=CCCS(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004903867	0	37	-1.0	-47.40	321.02	0.09	-47.31
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1CC	REAL250004903868	0	38	-1.0	-49.17	332.85	3.90	-45.27
C=CCCS(=O)(=O)[N-]C(=O)C1=C2N=CC(C)=CN2N=C1	REAL250004903869	0	33	-1.0	-63.66	305.42	2.28	-61.38
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004903870	0	39	-1.0	-54.95	326.66	3.40	-51.55
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(=C)CC1	REAL250004903871	0	35	-1.0	-48.24	297.18	3.39	-44.85
C=CCCS(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004903872	0	39	-1.0	-48.94	321.62	2.46	-46.48
C=CCCS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004903873	0	38	-1.0	-48.14	303.24	3.79	-44.35
C=CCCS(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004903874	0	35	-1.0	-51.81	304.64	2.85	-48.96
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004903875	0	32	-1.0	-49.32	290.59	2.62	-46.70
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(F)=NC=C1C	REAL250004903876	0	30	-1.0	-43.97	278.07	1.58	-42.39
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004903877	0	35	-1.0	-49.23	290.98	2.11	-47.12
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004903878	0	35	-1.0	-47.40	311.50	3.74	-43.66
C=CCCS(=O)(=O)[N-]C(=O)CC1=C(C)N=C(C)S1	REAL250004903879	0	33	-1.0	-49.11	308.90	1.90	-47.21
C=CCCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004903880	0	34	-1.0	-51.69	309.89	1.98	-49.71
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1CC	REAL250004903881	0	32	-1.0	-50.57	302.32	4.16	-46.41
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2=NNC=C2C1C	REAL250004903882	0	38	-1.0	-52.58	313.77	1.61	-50.97
C=CCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004903883	0	35	-1.0	-49.81	292.84	3.65	-46.16
C=CCCS(=O)(=O)[N-]C(=O)C1(OC)CCSC1	REAL250004903884	0	33	-1.0	-44.12	291.14	0.98	-43.14
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004903885	0	30	-1.0	-50.58	283.84	1.79	-48.79
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C(=O)OCC	REAL250004903886	0	37	-1.0	-58.20	321.32	3.11	-55.09
C=CCCS(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004903887	0	41	-1.0	-50.99	330.63	5.02	-45.97
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004903888	0	31	-1.0	-55.91	288.11	1.86	-54.05
C=CCCS(=O)(=O)[N-]C(=O)C1=NNC2=C1CC(C)CC2	REAL250004903889	0	38	-1.0	-58.58	323.43	2.10	-56.48
C=CCCS(=O)(=O)[N-]C(=O)C1=C2CC(C)CCC2=NN1	REAL250004903889	1	38	-1.0	-48.93	323.38	2.09	-46.84
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C(=C)C	REAL250004903890	0	36	-1.0	-49.40	305.96	1.94	-47.46
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004903891	0	35	-1.0	-60.72	302.40	-1.04	-61.76
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004903892	0	35	-1.0	-49.37	294.98	3.34	-46.03
C=CCCS(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004903893	0	30	-1.0	-55.03	289.49	2.65	-52.38
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004903894	0	38	-1.0	-49.46	330.98	5.52	-43.94
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)=O)=C1	REAL250004903895	0	32	-1.0	-55.95	298.20	1.49	-54.46
C=CCCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004903896	0	31	-1.0	-46.69	271.07	1.95	-44.74
C=CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004903897	0	34	-1.0	-61.14	308.95	1.17	-59.97
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C(C)=C1	REAL250004903898	0	36	-1.0	-52.93	317.75	3.93	-49.00
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C(C2CC2)=C1	REAL250004903899	0	38	-1.0	-59.50	336.23	3.32	-56.18
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1OC	REAL250004903900	0	32	-1.0	-59.35	296.64	-1.12	-60.47
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004903901	0	33	-1.0	-56.96	304.41	3.20	-53.76
C=CCCS(=O)(=O)[N-]C(=O)C1=C2NN=C(C)C2=CC=C1	REAL250004903902	0	34	-1.0	-56.58	306.66	2.18	-54.40
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C#N)C(C)=C1	REAL250004903903	0	35	-1.0	-46.09	319.32	4.20	-41.89
C=CCCS(=O)(=O)[N-]C(=O)C1C(C)C1OCC	REAL250004903904	0	35	-1.0	-46.35	304.64	1.75	-44.60
C=CCCS(=O)(=O)[N-]C(=O)C1CN(S(C)(=O)=O)C1	REAL250004903905	0	33	-1.0	-48.59	308.86	-2.31	-50.90
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004903906	0	32	-1.0	-49.54	291.91	1.45	-48.09
C=CCCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004903907	0	29	-1.0	-44.87	273.58	0.56	-44.31
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(OC)N=C1	REAL250004903908	0	37	-1.0	-46.58	331.10	0.89	-45.69
C=CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=C(C)NC1=O	REAL250004903909	0	37	-1.0	-63.80	325.21	1.45	-62.35
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004903910	0	32	-1.0	-58.80	297.13	3.35	-55.45
C=CCCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004903911	0	35	-1.0	-48.20	294.64	3.55	-44.65
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004903912	0	28	-1.0	-57.13	279.26	2.67	-54.46
C=CCCS(=O)(=O)[N-]C(=O)CCCN1N=C(C)C=C1C	REAL250004903913	0	40	-1.0	-53.16	349.09	3.26	-49.90
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004903914	0	32	-1.0	-66.61	295.36	1.68	-64.93
C=CCCS(=O)(=O)[N-]C(=O)C1CCOC(C(C)C)C1	REAL250004903915	0	41	-1.0	-48.84	334.85	2.66	-46.18
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004903916	0	36	-1.0	-53.33	308.42	2.84	-50.49
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004903917	0	34	-1.0	-55.09	295.35	3.05	-52.04
C=CCCS(=O)(=O)[N-]C(=O)C1(OC)CS(=O)(=O)C1	REAL250004903918	0	32	-1.0	-48.84	294.78	-3.03	-51.87
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004903919	0	39	-1.0	-54.46	331.50	3.72	-50.74
C=CCCS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004903920	0	38	-1.0	-48.63	307.97	4.20	-44.43
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C#N)=CC=C1C	REAL250004903921	0	32	-1.0	-47.82	297.12	3.81	-44.01
C=CCCS(=O)(=O)[N-]C(=O)C1(CCCC)CC1	REAL250004903922	0	37	-1.0	-51.27	318.54	3.93	-47.34
C=CCCS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004903923	0	30	-1.0	-55.40	278.81	1.59	-53.81
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(F)=C1OC	REAL250004903924	0	31	-1.0	-48.51	291.14	1.40	-47.11
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(Cl)=N1	REAL250004903925	0	30	-1.0	-51.87	294.48	2.01	-49.86
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1(C)CC1	REAL250004903926	0	38	-1.0	-50.96	323.93	5.31	-45.65
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004903927	0	42	-1.0	-43.82	313.57	4.08	-39.74
C=CCCS(=O)(=O)[N-]C(=O)C1(C#N)CCSCC1	REAL250004903928	0	33	-1.0	-42.05	298.30	2.45	-39.60
C=CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004903929	0	37	-1.0	-47.88	313.69	2.48	-45.40
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004903930	0	30	-1.0	-48.98	279.58	1.58	-47.40
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004903931	0	35	-1.0	-44.88	312.51	1.54	-43.34
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C#N)C=C1C	REAL250004903932	0	35	-1.0	-47.87	321.52	4.03	-43.84
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004903933	0	35	-1.0	-48.86	314.10	2.42	-46.44
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004903934	0	31	-1.0	-58.18	288.16	4.15	-54.03
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004903935	0	31	-1.0	-51.12	291.80	3.18	-47.94
C=CCCS(=O)(=O)[N-]C(=O)CC1(C=C)CCCCC1	REAL250004903936	0	41	-1.0	-46.53	319.05	4.08	-42.45
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(=O)OCC	REAL250004903937	0	34	-1.0	-47.74	310.67	2.81	-44.93
C=CCCS(=O)(=O)[N-]C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004903938	0	31	-1.0	-54.94	293.59	3.84	-51.10
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C)C=CC=C2O1	REAL250004903939	0	34	-1.0	-53.17	310.73	3.74	-49.43
C=CCCS(=O)(=O)[N-]C(=O)CC1=NN(C(C)C)C=C1	REAL250004903940	0	37	-1.0	-57.63	324.91	2.56	-55.07
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004903941	0	35	-1.0	-51.02	309.99	2.48	-48.54
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004903942	0	30	-1.0	-53.30	284.60	1.29	-52.01
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004903943	0	35	-1.0	-49.13	304.76	3.29	-45.84
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=C(C)N=CS1	REAL250004903944	0	31	-1.0	-50.13	297.38	1.69	-48.44
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)C=C1	REAL250004903945	0	32	-1.0	-47.84	309.30	4.42	-43.42
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004903946	0	33	-1.0	-60.94	295.21	3.51	-57.43
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C(C)(C)C)=C1	REAL250004903947	0	40	-1.0	-51.25	345.33	4.26	-46.99
C=CCCS(=O)(=O)[N-]C(=O)CCC1=NOC(C)=C1	REAL250004903948	0	33	-1.0	-49.76	300.96	2.31	-47.45
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+]1C(C)C	REAL250004903949	0	40	0.0	-38.72	310.60	3.07	-35.65
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+]1C(C)C	REAL250004903949	1	40	0.0	-39.29	317.23	3.20	-36.09
C=CCCS(=O)(=O)[N-]C(=O)C1CCCN1C(C)C	REAL250004903949	1	39	-1.0	-51.00	316.17	1.16	-49.84
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004903950	0	31	-1.0	-46.87	293.88	2.20	-44.67
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1CC	REAL250004903951	0	35	-1.0	-47.58	298.91	1.32	-46.26
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1C	REAL250004903952	0	37	-1.0	-50.01	316.68	4.45	-45.56
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=NC=N1	REAL250004903953	0	30	-1.0	-48.88	283.43	-0.83	-49.71
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=N1	REAL250004903954	0	30	-1.0	-51.15	283.28	-2.60	-53.75
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004903955	0	30	-1.0	-44.25	282.33	-0.94	-45.19
C=CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004903956	0	33	-1.0	-43.92	285.81	2.38	-41.54
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004903957	0	32	-1.0	-49.49	286.96	0.78	-48.71
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004903958	0	29	-1.0	-47.99	284.53	1.61	-46.38
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004903959	0	28	-1.0	-45.31	283.86	1.94	-43.37
C=CCCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004903960	0	34	-1.0	-51.30	290.03	3.03	-48.27
C=CCCS(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004903961	0	40	-1.0	-51.07	316.83	3.50	-47.57
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004903962	0	33	-1.0	-54.35	293.61	2.17	-52.18
C=CCCS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004903963	0	35	-1.0	-49.73	290.28	0.68	-49.05
C=CCCS(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004903964	0	32	-1.0	-51.16	312.47	-0.12	-51.28
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004903965	0	30	-1.0	-57.36	281.34	1.21	-56.15
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC(CCC)=C1	REAL250004903966	0	37	-1.0	-54.55	329.62	1.79	-52.76
C=CCCS(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004903967	0	39	-1.0	-50.79	309.46	2.30	-48.49
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OCC)=N1	REAL250004903968	0	37	-1.0	-55.08	330.14	1.30	-53.78
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004903969	0	33	-1.0	-56.16	294.84	2.11	-54.05
C=CCCS(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004903970	0	41	0.0	-67.20	338.18	3.13	-64.07
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)C)NC1=O	REAL250004903971	0	37	-1.0	-63.06	323.64	2.06	-61.00
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004903972	0	27	-1.0	-40.57	277.87	1.46	-39.11
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004903973	0	35	-1.0	-60.30	305.86	2.82	-57.48
C=CCCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)N=C2NC=C1	REAL250004903974	0	33	-1.0	-73.51	302.47	1.66	-71.85
C=CCCS(=O)(=O)[N-]C(=O)C1=C2N=C(C)NC2=NC=C1	REAL250004903974	1	33	-1.0	-62.38	302.63	1.66	-60.72
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004903975	0	35	-1.0	-48.69	311.07	3.06	-45.63
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(CC)NC1=O	REAL250004903976	0	37	-1.0	-64.27	323.20	1.91	-62.36
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)S1	REAL250004903977	0	35	-1.0	-51.03	326.38	4.88	-46.15
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004903978	0	38	-1.0	-46.91	305.55	1.67	-45.24
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CC=C)N=C1	REAL250004903979	0	32	-1.0	-50.75	299.00	1.93	-48.82
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)OC2	REAL250004903980	0	39	-1.0	-48.65	317.32	2.10	-46.55
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004903981	0	40	-1.0	-49.93	319.00	3.87	-46.06
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)N=NS1	REAL250004903982	0	32	-1.0	-42.55	300.67	1.20	-41.35
C=CCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)COC1	REAL250004903983	0	38	-1.0	-49.73	312.88	1.54	-48.19
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004903984	0	38	-1.0	-53.88	326.74	5.29	-48.59
C=CCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004903985	0	30	-1.0	-60.44	278.69	-0.06	-60.50
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NO1	REAL250004903986	0	33	-1.0	-45.97	300.98	2.36	-43.61
C=CCCS(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004903987	0	40	-1.0	-49.63	325.57	4.04	-45.59
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004903988	0	41	-1.0	-48.95	335.60	4.57	-44.38
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004903989	0	43	-1.0	-49.70	339.63	4.43	-45.27
C=CCCS(=O)(=O)[N-]C(=O)C(CC(C)C)C(C)C	REAL250004903990	0	42	-1.0	-48.23	331.24	4.59	-43.64
C=CCCS(=O)(=O)[N-]C(=O)C1C2CCC(C2)C1(C)C	REAL250004903991	0	41	-1.0	-50.75	317.05	4.08	-46.67
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004903992	0	35	-1.0	-56.78	317.20	0.16	-56.62
C=CCCS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004903993	0	29	-1.0	-39.94	268.93	0.03	-39.91
C=CCCS(=O)(=O)[N-]C(=O)CC1(C(=C)F)CCC1	REAL250004903994	0	35	-1.0	-45.84	300.78	3.37	-42.47
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004903995	0	29	-1.0	-49.76	285.62	3.26	-46.50
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004903996	0	31	-1.0	-54.77	292.39	-2.12	-56.89
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004903997	0	31	-1.0	-63.91	291.04	-2.30	-66.21
C=CCCS(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004903998	0	38	-1.0	-51.77	316.25	3.08	-48.69
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004903999	0	33	-1.0	-58.43	302.34	3.18	-55.25
C=CCCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004904000	0	34	-1.0	-45.88	305.58	3.43	-42.45
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(F)=N1	REAL250004904001	0	30	-1.0	-52.67	282.89	1.49	-51.18
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004904002	0	33	-1.0	-49.22	284.52	1.25	-47.97
C=CCCS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004904003	0	37	-1.0	-47.63	315.77	3.89	-43.74
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004904004	0	31	-1.0	-49.02	295.49	0.68	-48.34
C=CCCS(=O)(=O)[N-]C(=O)CC1COCC(C)(C)O1	REAL250004904005	0	39	-1.0	-52.53	325.07	1.62	-50.91
C=CCCS(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004904006	0	38	-1.0	-49.03	310.61	1.69	-47.34
C=CCCS(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004904007	0	33	-1.0	-45.69	305.27	3.12	-42.57
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004904008	0	32	-1.0	-49.58	294.92	1.03	-48.55
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL250004904009	0	39	-1.0	-56.03	335.37	3.51	-52.52
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)(C)C	REAL250004904010	0	37	-1.0	-47.04	308.73	3.75	-43.29
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004904011	0	38	-1.0	-50.72	314.24	4.25	-46.47
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004904012	0	35	-1.0	-53.86	297.92	1.57	-52.29
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004904013	0	35	-1.0	-48.94	287.20	3.39	-45.55
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C(=O)OC)C1	REAL250004904014	0	34	-1.0	-54.00	304.16	2.35	-51.65
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(CC)=N1	REAL250004904015	0	30	-1.0	-54.52	289.41	1.10	-53.42
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004904016	0	38	-1.0	-48.63	308.22	4.21	-44.42
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004904017	0	38	-1.0	-47.31	308.60	4.05	-43.26
C=CCCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004904018	0	33	-1.0	-50.27	283.16	1.33	-48.94
C=CCCS(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004904019	0	38	-1.0	-51.79	311.92	3.96	-47.83
C=CCCS(=O)(=O)[N-]C(=O)C1(COC)CCCCO1	REAL250004904020	0	39	-1.0	-51.34	323.05	0.87	-50.47
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004904021	0	31	-1.0	-50.31	287.46	2.14	-48.17
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1SC	REAL250004904022	0	35	-1.0	-52.05	320.12	4.31	-47.74
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004904023	0	32	-1.0	-52.75	296.10	3.13	-49.62
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OC)C=C1C	REAL250004904024	0	38	-1.0	-49.28	328.92	3.19	-46.09
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004904025	0	31	-1.0	-55.61	293.32	1.12	-54.49
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004904026	0	30	-1.0	-52.33	287.09	1.92	-50.41
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004904027	0	36	-1.0	-52.07	298.02	4.03	-48.04
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004904028	0	38	-1.0	-49.85	310.65	4.02	-45.83
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CCC	REAL250004904029	0	37	-1.0	-51.23	316.03	4.90	-46.33
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1C(C)=O	REAL250004904030	0	33	-1.0	-59.21	299.80	1.73	-57.48
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004904031	0	31	-1.0	-68.84	285.13	2.32	-66.52
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=NC2=C1	REAL250004904032	0	30	-1.0	-54.06	291.30	2.19	-51.87
C=CCCS(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004904033	0	34	-1.0	-55.07	310.46	3.17	-51.90
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004904034	0	32	-1.0	-51.03	292.59	3.90	-47.13
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1Cl	REAL250004904035	0	32	-1.0	-52.66	306.83	4.33	-48.33
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004904036	0	32	-1.0	-49.56	299.00	3.97	-45.59
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1OC	REAL250004904037	0	33	-1.0	-51.32	308.37	3.60	-47.72
C=CCCS(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004904038	0	41	-1.0	-50.29	331.32	3.74	-46.55
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004904039	0	38	-1.0	-49.18	303.19	3.95	-45.23
C=CCCS(=O)(=O)[N-]C(=O)C1(OC)CCCCCC1	REAL250004904040	0	41	-1.0	-48.87	319.44	2.63	-46.24
C=CCCS(=O)(=O)[N-]C(=O)C(C)(NC(C)=O)C(C)C	REAL250004904041	0	40	-1.0	-46.08	325.37	1.03	-45.05
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004904042	0	38	-1.0	-54.14	321.26	5.25	-48.89
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004904043	0	38	-1.0	-51.76	326.72	5.30	-46.46
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004904044	0	36	-1.0	-50.75	320.73	3.78	-46.97
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004904045	0	31	-1.0	-47.82	287.03	0.98	-46.84
C=CCCS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004904046	0	30	-1.0	-47.59	278.78	1.36	-46.23
C=CCCS(=O)(=O)[N-]C(=O)CC1=C(Cl)C=NN1C	REAL250004904047	0	31	-1.0	-47.36	299.42	1.40	-45.96
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004904048	0	34	-1.0	-56.79	302.18	1.58	-55.21
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004904049	0	38	-1.0	-48.37	310.23	4.24	-44.13
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004904050	0	27	-1.0	-46.43	268.02	0.95	-45.48
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004904051	0	31	-1.0	-66.22	286.80	3.92	-62.30
C=CCCS(=O)(=O)[N-]C(=O)C1=NN2C=CC=C(C)C2=C1	REAL250004904052	0	34	-1.0	-60.76	310.83	3.00	-57.76
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004904053	0	33	-1.0	-47.32	304.42	0.85	-46.47
C=CCCS(=O)(=O)[N-]C(=O)CCOCCOCC	REAL250004904054	0	38	-1.0	-47.57	333.65	0.68	-46.89
C=CCCS(=O)(=O)[N-]C(=O)COC1(C)CCOCC1	REAL250004904055	0	39	-1.0	-51.45	322.41	1.31	-50.14
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004904056	0	36	-1.0	-53.49	311.22	2.16	-51.33
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004904057	0	35	-1.0	-53.57	298.18	-0.72	-54.29
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=CS1	REAL250004904058	0	31	-1.0	-47.78	294.52	3.18	-44.60
C=CCCS(=O)(=O)[N-]C(=O)[C@H](NC(C)=O)C(C)(C)C	REAL250004904059	0	40	-1.0	-45.24	327.27	1.42	-43.82
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004904060	0	32	-1.0	-44.07	294.91	3.24	-40.83
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004904061	0	35	-1.0	-53.20	304.06	4.81	-48.39
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004904062	0	28	-1.0	-49.40	280.21	1.26	-48.14
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)C(C)=C1	REAL250004904063	0	35	-1.0	-52.11	309.73	2.87	-49.24
C=CCCS(=O)(=O)[N-]C(=O)C1=C(OC)SC=C1	REAL250004904064	0	29	-1.0	-58.04	281.34	2.04	-56.00
C=CCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004904065	0	32	-1.0	-47.94	291.38	3.25	-44.69
C=CCCS(=O)(=O)[N-]C(=O)CC1(COC)CCCC1	REAL250004904066	0	41	-1.0	-48.50	332.16	2.63	-45.87
C#CCC1(C(=O)[N-]S(=O)(=O)CCC=C)CCCCO1	REAL250004904067	0	37	-1.0	-49.87	315.00	2.67	-47.20
C=CCCS(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004904068	0	31	-1.0	-63.44	294.46	-0.65	-64.09
C=CCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004904069	0	34	-1.0	-48.62	300.44	0.67	-47.95
C=CCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004904070	0	29	-1.0	-49.16	273.24	1.58	-47.58
C=CCCS(=O)(=O)[N-]C(=O)[C@H](C)CC1CCCCC1	REAL250004904071	0	43	-1.0	-48.42	341.68	4.88	-43.54
C=CCCS(=O)(=O)[N-]C(=O)COCC1=NOC(C)=C1	REAL250004904072	0	34	-1.0	-50.56	313.32	1.85	-48.71
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CCC)N=C1C	REAL250004904073	0	37	-1.0	-51.94	325.83	2.70	-49.24
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CCC)N=C1	REAL250004904074	0	37	-1.0	-50.88	324.36	2.61	-48.27
C=CCCS(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004904075	0	28	-1.0	-50.18	276.79	1.08	-49.10
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004904076	0	38	-1.0	-45.97	310.94	1.81	-44.16
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004904077	0	42	-1.0	-48.69	347.09	5.40	-43.29
C=CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=C1	REAL250004904078	0	30	-1.0	-51.22	290.04	2.27	-48.95
C=CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004904079	0	30	-1.0	-52.02	279.10	0.17	-51.85
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC=C	REAL250004904080	0	35	-1.0	-51.78	307.98	4.70	-47.08
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004904081	0	41	-1.0	-51.11	318.31	3.93	-47.18
C=CCCS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004904082	0	39	-1.0	-53.65	319.04	3.52	-50.13
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004904083	0	37	-1.0	-48.99	321.08	3.55	-45.44
C=CCCS(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004904084	0	29	-1.0	-50.08	284.13	1.28	-48.80
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)N=C2S1	REAL250004904085	0	31	-1.0	-46.08	301.11	3.19	-42.89
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004904086	0	30	-1.0	-46.19	279.03	1.59	-44.60
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)C=C1C	REAL250004904087	0	37	-1.0	-48.62	321.24	3.70	-44.92
C=CCCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004904088	0	33	-1.0	-50.37	286.47	1.32	-49.05
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004904089	0	34	-1.0	-49.32	305.61	3.00	-46.32
C=CCCS(=O)(=O)[N-]C(=O)CC(C)C1=CC=C(C)C=C1	REAL250004904090	0	40	-1.0	-47.40	338.91	5.28	-42.12
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC(C)=C1	REAL250004904091	0	34	-1.0	-51.87	304.41	3.08	-48.79
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(CC)=C1	REAL250004904092	0	34	-1.0	-51.10	304.41	3.08	-48.02
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)(F)CC	REAL250004904093	0	36	-1.0	-55.11	306.01	2.92	-52.19
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004904094	0	33	-1.0	-48.03	298.16	0.89	-47.14
C=CCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004904095	0	32	-1.0	-44.64	283.53	0.48	-44.16
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004904096	0	35	-1.0	-57.74	315.43	2.52	-55.22
C=CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)NCC2	REAL250004904097	0	33	-1.0	-71.35	299.57	0.60	-70.75
C=CCCS(=O)(=O)[N-]C(=O)C(OC)C1CCCOC1	REAL250004904098	0	39	-1.0	-50.38	324.59	1.86	-48.52
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004904099	0	35	-1.0	-58.21	313.91	4.57	-53.64
C=CCCS(=O)(=O)[N-]C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004904100	0	31	-1.0	-55.17	292.14	3.20	-51.97
C=CCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)CC	REAL250004904101	0	42	-1.0	-47.42	335.09	4.15	-43.27
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C)C=C1	REAL250004904102	0	38	-1.0	-50.61	331.97	5.43	-45.18
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(CCC)=C1	REAL250004904103	0	37	-1.0	-50.70	325.91	3.86	-46.84
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004904104	0	34	-1.0	-57.92	306.62	2.27	-55.65
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CO1	REAL250004904105	0	30	-1.0	-49.22	276.87	-1.27	-50.49
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004904106	0	34	-1.0	-54.52	303.23	0.11	-54.41
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004904107	0	39	-1.0	-49.77	331.75	3.31	-46.46
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004904108	0	32	-1.0	-53.18	296.60	1.31	-51.87
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004904109	0	27	-1.0	-53.68	263.03	0.38	-53.30
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004904110	0	37	-1.0	-49.94	305.04	3.12	-46.82
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C(C)C)C=NN1C	REAL250004904111	0	37	-1.0	-48.81	318.58	2.95	-45.86
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004904112	0	28	-1.0	-45.95	275.61	2.58	-43.37
C=CCCS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004904113	0	34	-1.0	-46.41	301.70	2.81	-43.60
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004904114	0	30	-1.0	-46.38	287.93	-4.11	-50.49
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CCC2)=NN1C	REAL250004904115	0	38	-1.0	-48.57	326.56	3.49	-45.08
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004904116	0	33	-1.0	-49.50	298.65	2.26	-47.24
C=CCCS(=O)(=O)[N-]C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004904117	0	35	-1.0	-48.83	315.93	4.76	-44.07
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(F)C=C1	REAL250004904118	0	34	-1.0	-46.32	305.98	3.97	-42.35
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004904119	0	34	-1.0	-52.51	297.80	2.98	-49.53
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(F)(F)F	REAL250004904120	0	34	-1.0	-47.38	303.36	3.21	-44.17
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(OCC)C=N1	REAL250004904121	0	37	-1.0	-53.48	327.53	1.97	-51.51
C=CCCS(=O)(=O)[N-]C(=O)C1(COC)CCCO1	REAL250004904122	0	36	-1.0	-52.89	310.84	-0.08	-52.97
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004904123	0	41	-1.0	-51.11	318.31	3.93	-47.18
C=CCCS(=O)(=O)[N-]C(=O)C1=CNC=C1CC	REAL250004904124	0	32	-1.0	-57.68	287.39	2.03	-55.65
C#CC1(C(=O)[N-]S(=O)(=O)CCC=C)CCCC1	REAL250004904125	0	33	-1.0	-50.36	290.83	3.21	-47.15
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=NN(C)C=C1	REAL250004904126	0	37	-1.0	-53.03	322.31	2.21	-50.82
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004904127	0	32	-1.0	-60.78	284.49	2.35	-58.43
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(C)N=C1CC	REAL250004904128	0	40	-1.0	-54.96	349.30	2.94	-52.02
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004904129	0	31	-1.0	-48.10	293.88	2.09	-46.01
C=CCCS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004904130	0	31	-1.0	-43.19	282.96	1.19	-42.00
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004904131	0	38	-1.0	-51.28	305.25	3.75	-47.53
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004904132	0	30	-1.0	-48.44	282.31	3.21	-45.23
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004904133	0	36	-1.0	-49.41	292.71	1.42	-47.99
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004904134	0	32	-1.0	-47.66	298.03	1.54	-46.12
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1Cl	REAL250004904135	0	31	-1.0	-52.34	294.21	3.95	-48.39
C=CCCS(=O)(=O)[N-]C(=O)C(CC)CCOC	REAL250004904136	0	37	-1.0	-48.38	312.41	1.46	-46.92
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004904137	0	31	-1.0	-48.84	282.92	0.91	-47.93
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004904138	0	31	-1.0	-45.05	287.61	1.95	-43.10
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=N1	REAL250004904139	0	30	-1.0	-53.93	284.50	1.14	-52.79
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004904140	0	28	-1.0	-52.92	276.83	2.44	-50.48
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CN=C(C)S1	REAL250004904141	0	33	-1.0	-46.87	310.76	2.14	-44.73
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2C1	REAL250004904142	0	38	-1.0	-49.66	324.84	4.95	-44.71
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(CCC)C=C1	REAL250004904143	0	34	-1.0	-58.47	306.93	2.09	-56.38
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)CC	REAL250004904144	0	37	-1.0	-48.67	319.15	3.24	-45.43
C=CCCS(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F	REAL250004904145	0	30	-1.0	-42.25	277.28	2.07	-40.18
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004904146	0	32	-1.0	-53.65	285.30	3.62	-50.03
C=CCCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004904147	0	34	-1.0	-46.56	296.18	2.94	-43.62
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004904148	0	32	-1.0	-43.29	287.62	3.13	-40.16
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004904149	0	35	-1.0	-53.55	306.22	3.40	-50.15
C=CCCS(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004904150	0	34	-1.0	-47.54	289.87	-3.66	-51.20
C=CCCS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004904151	0	32	-1.0	-48.64	285.45	-1.09	-49.73
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C(CC)C1	REAL250004904152	0	39	-1.0	-47.36	324.32	3.45	-43.91
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=C1F	REAL250004904153	0	31	-1.0	-59.99	295.68	2.99	-57.00
C=CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCOCC2	REAL250004904154	0	37	-1.0	-45.51	321.15	2.01	-43.50
C=CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004904155	0	33	-1.0	-45.84	300.27	3.36	-42.48
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004904156	0	36	-1.0	-48.85	304.59	1.52	-47.33
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004904157	0	34	-1.0	-56.78	301.65	2.78	-54.00
C=CCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1(C)C	REAL250004904158	0	38	-1.0	-44.67	311.70	-0.12	-44.79
C=CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004904159	0	35	-1.0	-54.86	304.75	3.38	-51.48
C=CCCS(=O)(=O)[N-]C(=O)C1CC(CC)(CC)C1	REAL250004904160	0	40	-1.0	-49.49	322.87	3.94	-45.55
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004904161	0	38	-1.0	-50.06	310.85	3.98	-46.08
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004904162	0	34	-1.0	-56.13	305.92	2.93	-53.20
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004904163	0	31	-1.0	-54.95	282.91	1.42	-53.53
C=CCCS(=O)(=O)[N-]C(=O)C1=NN2CCNC(=O)C2=C1	REAL250004904164	0	33	-1.0	-61.70	303.29	-1.94	-63.64
C=CCCS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004904165	0	33	-1.0	-49.27	301.17	2.16	-47.11
C=CCCS(=O)(=O)[N-]C(=O)C(CC(C)C)NC(C)=O	REAL250004904166	0	40	-1.0	-58.52	334.09	2.00	-56.52
C=CCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=C(C)O1	REAL250004904167	0	36	-1.0	-49.40	322.62	0.33	-49.07
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004904168	0	33	-1.0	-47.09	300.98	0.21	-46.88
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004904169	0	32	-1.0	-54.07	296.26	-1.85	-55.92
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004904170	0	31	-1.0	-56.27	292.02	1.47	-54.80
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004904171	0	33	-1.0	-45.76	305.32	2.36	-43.40
C=CCCS(=O)(=O)[N-]C(=O)C12OC3C4COCC3C1C42	REAL250004904172	0	36	-1.0	-55.33	306.28	0.43	-54.90
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004904173	0	33	-1.0	-44.48	287.75	1.88	-42.60
C=CCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)S1	REAL250004904174	0	30	-1.0	-48.29	289.36	1.36	-46.93
C=CCCS(=O)(=O)[N-]C(=O)CC(CC)CCC	REAL250004904175	0	39	-1.0	-47.97	318.63	3.77	-44.20
C=CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004904176	0	30	-1.0	-51.18	289.30	2.33	-48.85
C=CCCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(C)C=C12	REAL250004904177	0	34	-1.0	-56.46	309.79	3.72	-52.74
C=CCCS(=O)(=O)[N-]C(=O)C1=COC2=CC(C)=CC=C12	REAL250004904178	0	34	-1.0	-55.12	309.76	3.72	-51.40
C=CCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004904179	0	29	-1.0	-48.34	278.63	2.81	-45.53
C=CCCS(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004904180	0	31	-1.0	-46.51	292.98	3.49	-43.02
C=CCCS(=O)(=O)[N-]C(=O)CNC(=O)OCC=C	REAL250004904181	0	33	-1.0	-43.51	306.90	-0.99	-44.50
C=CCCS(=O)(=O)[N-]C(=O)C1=C(COC)C=CO1	REAL250004904182	0	32	-1.0	-50.62	294.94	0.52	-50.10
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004904183	0	33	-1.0	-54.00	309.29	0.77	-53.23
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(S1)N(C)N=C2	REAL250004904184	0	31	-1.0	-50.45	301.06	1.84	-48.61
C=CCCS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004904185	0	39	-1.0	-46.35	290.42	5.13	-41.22
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004904186	0	31	-1.0	-49.92	284.81	0.28	-49.64
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004904187	0	30	-1.0	-48.00	274.34	-2.25	-50.25
C=CCCS(=O)(=O)[N-]C(=O)CCC1=NC(C)=CN1	REAL250004904188	0	34	-1.0	-50.01	305.36	1.47	-48.54
C=CCCS(=O)(=O)[N-]C(=O)C(OC)C1CC(F)(F)C1	REAL250004904189	0	35	-1.0	-47.77	316.68	2.73	-45.04
C=CCCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004904190	0	36	-1.0	-49.74	310.18	0.91	-48.83
C=CCCS(=O)(=O)[N-]C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004904191	0	43	-1.0	-49.81	336.31	4.17	-45.64
C=CCCS(=O)(=O)[N-]C(=O)CCC1=NN(C)C(C)=C1	REAL250004904192	0	37	-1.0	-52.87	327.21	2.39	-50.48
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004904193	0	28	-1.0	-50.62	270.60	0.42	-50.20
C=CCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004904194	0	31	-1.0	-46.45	279.70	2.44	-44.01
C=CCCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004904195	0	37	-1.0	-54.98	309.00	2.97	-52.01
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004904196	0	33	-1.0	-50.36	302.52	0.30	-50.06
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004904197	0	26	-1.0	-51.44	268.54	0.60	-50.84
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CC)N(CC)N=C1	REAL250004904198	0	37	-1.0	-52.18	324.34	2.55	-49.63
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1F	REAL250004904199	0	32	-1.0	-47.22	308.94	3.81	-43.41
C=CCCS(=O)(=O)[N-]C(=O)CC(CC)C1CC1	REAL250004904200	0	37	-1.0	-46.78	308.12	3.79	-42.99
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004904201	0	36	-1.0	-52.93	314.00	2.89	-50.04
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)=O)C(F)=C1	REAL250004904202	0	33	-1.0	-54.49	306.05	3.30	-51.19
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004904203	0	33	-1.0	-49.57	295.40	-1.25	-50.82
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004904204	0	33	-1.0	-42.54	292.72	0.43	-42.11
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1COC	REAL250004904205	0	32	-1.0	-50.04	293.08	-0.44	-50.48
C=CCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004904206	0	33	-1.0	-50.25	304.42	1.30	-48.95
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1Cl	REAL250004904207	0	31	-1.0	-57.30	300.57	1.83	-55.47
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004904208	0	30	-1.0	-49.69	284.94	2.21	-47.48
C=CCCS(=O)(=O)[N-]C(=O)C(CC)C1CCOCC1	REAL250004904209	0	41	-1.0	-49.39	323.60	2.26	-47.13
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004904210	0	30	-1.0	-46.06	280.67	-1.42	-47.48
C=CCCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004904211	0	38	-1.0	-48.57	322.11	0.39	-48.18
C=CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004904212	0	34	-1.0	-47.97	304.32	2.79	-45.18
C=CCCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004904213	0	37	-1.0	-47.03	312.59	3.76	-43.27
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004904214	0	36	-1.0	-52.44	305.28	1.73	-50.71
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004904215	0	33	-1.0	-63.06	302.48	0.30	-62.76
C=CCCS(=O)(=O)[N-]C(=O)C1C[C@H]2CC(OC)[C@H]2C1	REAL250004904216	0	39	-1.0	-48.47	323.23	2.36	-46.11
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=C(C)OC2=CC=C1	REAL250004904217	0	34	-1.0	-57.22	307.30	3.93	-53.29
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004904218	0	35	-1.0	-50.68	302.47	4.68	-46.00
C=CCCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2(C)C	REAL250004904219	0	44	-1.0	-49.24	337.19	4.67	-44.57
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004904220	0	41	-1.0	-49.08	328.66	4.59	-44.49
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004904221	0	31	-1.0	-53.58	292.91	4.09	-49.49
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004904222	0	31	-1.0	-53.21	297.17	4.18	-49.03
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004904223	0	37	-1.0	-50.37	305.61	3.43	-46.94
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1C	REAL250004904224	0	34	-1.0	-54.09	308.04	2.93	-51.16
C=CCCS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004904225	0	38	-1.0	-52.21	306.20	3.87	-48.34
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(OC)=C1	REAL250004904226	0	34	-1.0	-48.57	309.24	0.14	-48.43
C=CCCS(=O)(=O)[N-]C(=O)CC(C)(C)CCOC	REAL250004904227	0	40	-1.0	-45.10	323.73	1.76	-43.34
C=CCCS(=O)(=O)[N-]C(=O)C(C)SCC	REAL250004904228	0	31	-1.0	-49.89	285.62	2.30	-47.59
C=CCCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004904229	0	33	-1.0	-51.56	287.65	0.30	-51.26
C=CCCS(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004904230	0	36	-1.0	-44.58	299.59	2.77	-41.81
C=CCCS(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004904231	0	37	-1.0	-49.48	306.86	3.43	-46.05
C=CCCS(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004904232	0	28	-1.0	-44.33	278.43	2.45	-41.88
C=CCCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004904233	0	30	-1.0	-46.01	272.28	1.97	-44.04
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004904234	0	33	-1.0	-47.88	293.24	2.25	-45.63
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC(C)=CC(F)=C1	REAL250004904235	0	37	-1.0	-50.33	327.40	4.64	-45.69
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004904236	0	35	-1.0	-53.89	302.99	2.28	-51.61
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004904237	0	34	-1.0	-51.40	300.80	2.89	-48.51
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1C	REAL250004904238	0	36	-1.0	-45.10	319.00	3.06	-42.04
C=CCCS(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004904239	0	38	-1.0	-52.89	314.31	2.31	-50.58
C=CCCS(=O)(=O)[N-]C(=O)CCC1=NN=C(C)N1C	REAL250004904240	0	36	-1.0	-52.19	319.46	3.03	-49.16
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CC)N=C1C	REAL250004904241	0	35	-1.0	-44.56	309.97	1.98	-42.58
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004904242	0	39	-1.0	-50.68	313.46	2.03	-48.65
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004904243	0	35	-1.0	-50.23	301.34	3.69	-46.54
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004904244	0	32	-1.0	-50.57	294.63	1.27	-49.30
C=CCCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004904245	0	39	-1.0	-48.68	323.84	3.08	-45.60
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004904246	0	27	-1.0	-44.89	263.42	1.18	-43.71
C=CCCS(=O)(=O)[N-]C(=O)C1=C2COC(C)(C)C2=NN1	REAL250004904247	0	36	-1.0	-46.31	318.85	-0.28	-46.59
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004904248	0	30	-1.0	-51.10	284.81	0.55	-50.55
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCCC2)N=C1	REAL250004904249	0	38	-1.0	-50.86	327.49	3.15	-47.71
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(CCC)=N1	REAL250004904250	0	33	-1.0	-54.13	310.91	1.88	-52.25
C=CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1C	REAL250004904251	0	31	-1.0	-47.09	296.05	2.05	-45.04
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004904252	0	27	-1.0	-40.23	267.96	1.01	-39.22
C=CCCS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004904253	0	31	-1.0	-50.63	290.05	0.95	-49.68
C=CCCS(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@H]1C(=O)OC	REAL250004904254	0	34	-1.0	-58.48	308.69	2.34	-56.14
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004904255	0	35	-1.0	-50.61	302.21	4.72	-45.89
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=CC(OC)=C1F	REAL250004904256	0	31	-1.0	-60.42	290.28	0.30	-60.12
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004904257	0	29	-1.0	-65.50	284.90	1.06	-64.44
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004904258	0	33	-1.0	-55.56	296.11	2.66	-52.90
C=CCCS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004904259	0	36	-1.0	-49.50	303.83	1.72	-47.78
C=CCCS(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004904260	0	33	-1.0	-51.15	306.41	0.95	-50.20
C=CCCS(=O)(=O)[N-]C(=O)CCN1C=NC(C)=CC1=O	REAL250004904261	0	36	-1.0	-52.28	324.50	2.80	-49.48
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004904262	0	30	-1.0	-61.80	280.44	1.95	-59.85
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004904263	0	29	-1.0	-48.03	280.37	1.56	-46.47
C=CCCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004904264	0	33	-1.0	-46.44	287.56	2.47	-43.97
C=CCCS(=O)(=O)[N-]C(=O)CCC(=C)Cl	REAL250004904265	0	28	-1.0	-45.35	273.98	2.27	-43.08
C=CCCS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004904266	0	37	-1.0	-48.58	309.28	3.76	-44.82
C=CCCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004904267	0	37	-1.0	-47.53	313.87	4.04	-43.49
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004904268	0	37	0.0	-52.79	303.77	2.73	-50.06
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004904268	1	37	0.0	-40.79	297.55	2.91	-37.88
C=CCCS(=O)(=O)[N-]C(=O)C(C)CN1C=CN=C1	REAL250004904269	0	34	-1.0	-43.95	301.35	3.47	-40.48
C=CCCS(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004904270	0	36	-1.0	-51.26	325.79	3.61	-47.65
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004904271	0	30	-1.0	-50.36	282.59	0.08	-50.28
C=CCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC=C	REAL250004904272	0	37	-1.0	-45.48	305.00	3.31	-42.17
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004904273	0	41	-1.0	-51.57	339.98	2.81	-48.76
C=CCCS(=O)(=O)[N-]C(=O)CC(CC)C1CCC1	REAL250004904274	0	40	-1.0	-48.01	322.47	4.24	-43.77
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1C	REAL250004904275	0	34	-1.0	-50.18	305.30	2.65	-47.53
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1C	REAL250004904276	0	34	-1.0	-48.95	305.45	2.69	-46.26
C=CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CS1	REAL250004904277	0	32	-1.0	-50.48	296.80	3.70	-46.78
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004904278	0	38	-1.0	-49.80	302.34	3.75	-46.05
C=CCCS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004904279	0	33	-1.0	-42.48	288.20	1.83	-40.65
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CCC)N=CO1	REAL250004904280	0	33	-1.0	-49.65	298.36	-0.50	-50.15
C=CCCS(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004904281	0	33	-1.0	-55.07	293.76	2.14	-52.93
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004904282	0	34	-1.0	-52.63	301.56	1.11	-51.52
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(CCC)C=C1	REAL250004904283	0	40	-1.0	-48.29	347.04	5.61	-42.68
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)N(C(C)C)C=C1	REAL250004904284	0	37	-1.0	-57.84	323.66	2.94	-54.90
C=CCCS(=O)(=O)[N-]C(=O)CC1(C=C)CCOCC1	REAL250004904285	0	39	-1.0	-45.12	310.76	1.74	-43.38
C=CCCS(=O)(=O)[N-]C(=O)C(C)=CC1=CC=C(F)C=C1	REAL250004904286	0	35	-1.0	-48.34	313.96	4.65	-43.69
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CF)C=C1	REAL250004904287	0	33	-1.0	-54.82	309.07	3.45	-51.37
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004904288	0	31	-1.0	-58.82	284.05	1.01	-57.81
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)(C)CC1	REAL250004904289	0	43	-1.0	-50.55	332.14	4.17	-46.38
C=CCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004904290	0	33	-1.0	-47.38	288.59	0.85	-46.53
C=CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1C(F)(F)F	REAL250004904291	0	29	-1.0	-41.78	288.86	2.27	-39.51
C=CCCS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004904292	0	36	-1.0	-52.50	294.85	1.54	-50.96
C=CCCS(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004904293	0	37	-1.0	-53.86	303.90	0.91	-52.95
C=CCCS(=O)(=O)[N-]C(=O)C1(CC(C)=O)CCCC1	REAL250004904294	0	39	-1.0	-61.00	324.11	3.72	-57.28
C=CCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004904295	0	39	-1.0	-45.99	324.95	3.15	-42.84
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004904296	0	38	-1.0	-58.37	318.92	3.64	-54.73
C=CCCS(=O)(=O)[N-]C(=O)CC1CCN2C=NC=C2C1	REAL250004904297	0	38	-1.0	-52.66	321.26	4.29	-48.37
C=CCCS(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004904298	0	32	-1.0	-47.66	300.46	1.46	-46.20
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004904299	0	37	-1.0	-51.04	312.39	3.44	-47.60
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C(C)=CC=CN2N=C1	REAL250004904300	0	34	-1.0	-56.61	300.34	3.06	-53.55
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004904301	0	30	-1.0	-58.16	280.35	1.46	-56.70
C=CCCS(=O)(=O)[N-]C(=O)C1=NC2=C(C)C=NN2C=C1	REAL250004904302	0	33	-1.0	-50.87	305.39	2.28	-48.59
C=CCCS(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004904303	0	30	-1.0	-59.19	290.25	2.97	-56.22
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004904304	0	30	-1.0	-52.61	290.34	1.83	-50.78
C#CCC1(C(=O)[N-]S(=O)(=O)CCC=C)CCCC1	REAL250004904305	0	36	-1.0	-51.30	308.07	4.43	-46.87
C=CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004904306	0	32	-1.0	-45.74	289.38	0.77	-44.97
C=CCCS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004904307	0	31	-1.0	-44.98	286.33	3.48	-41.50
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C)=C1C#N	REAL250004904308	0	32	-1.0	-58.30	313.97	3.37	-54.93
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=NC=CC=C1C	REAL250004904309	0	34	-1.0	-53.61	307.60	2.93	-50.68
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1[N+](=O)[O-]	REAL250004904310	0	33	-1.0	-62.87	306.15	4.55	-58.32
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC=C1CC	REAL250004904311	0	31	-1.0	-50.79	288.79	3.05	-47.74
C=CCCS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004904312	0	37	-1.0	-49.22	311.13	3.66	-45.56
C=CCCS(=O)(=O)[N-]C(=O)C1=NNC(=O)C(C)=C1	REAL250004904313	0	30	-1.0	-44.06	280.78	-1.14	-45.20
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004904314	0	30	-1.0	-61.33	282.22	1.02	-60.31
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C(C)C1	REAL250004904315	0	43	-1.0	-48.15	330.10	4.39	-43.76
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004904316	0	32	-1.0	-52.18	292.02	1.19	-50.99
C=CCCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004904317	0	29	-1.0	-46.57	272.28	1.40	-45.17
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004904318	0	32	-1.0	-51.03	292.59	3.90	-47.13
C=CCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1C	REAL250004904319	0	34	-1.0	-47.90	301.65	2.69	-45.21
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004904320	0	28	-1.0	-44.70	275.54	3.12	-41.58
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N(C)N=N2	REAL250004904321	0	37	-1.0	-47.27	315.87	1.12	-46.15
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)C)=C1F	REAL250004904322	0	37	-1.0	-58.26	323.63	4.74	-53.52
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)C)=CC=C1F	REAL250004904323	0	37	-1.0	-56.15	324.99	4.77	-51.38
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)N=C1C	REAL250004904324	0	31	-1.0	-43.03	292.46	1.92	-41.11
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004904325	0	36	-1.0	-51.47	321.13	0.47	-51.00
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004904326	0	33	-1.0	-51.92	299.56	4.48	-47.44
C=CCCS(=O)(=O)[N-]C(=O)C1(COC)CC=CCC1	REAL250004904327	0	39	-1.0	-52.25	325.69	2.31	-49.94
C=CCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004904328	0	33	-1.0	-51.27	288.55	0.89	-50.38
C=CCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004904329	0	36	-1.0	-50.33	305.52	2.46	-47.87
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004904330	0	30	-1.0	-63.85	278.43	1.64	-62.21
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC=C	REAL250004904331	0	43	-1.0	-48.59	347.92	4.82	-43.77
C=CCCS(=O)(=O)[N-]C(=O)C(CC=C)CC(C)C	REAL250004904332	0	40	-1.0	-48.22	330.57	4.24	-43.98
C=CCCS(=O)(=O)[N-]C(=O)C(OCC(C)C)C(C)C	REAL250004904333	0	43	-1.0	-50.78	352.70	4.61	-46.17
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004904334	0	30	-1.0	-55.56	280.38	3.97	-51.59
C=CCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004904335	0	36	-1.0	-46.96	304.60	1.87	-45.09
C=CCCS(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004904336	0	34	-1.0	-47.77	289.70	1.28	-46.49
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004904337	0	34	-1.0	-46.23	303.75	3.06	-43.17
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC=C)=C1	REAL250004904338	0	30	-1.0	-54.23	287.53	4.00	-50.23
C=CCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL250004904339	0	34	-1.0	-46.34	305.98	3.97	-42.37
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004904340	0	38	-1.0	-51.44	326.29	5.18	-46.26
C=CCCS(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004904341	0	36	-1.0	-47.93	294.56	1.40	-46.53
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004904342	0	33	-1.0	-52.11	283.00	0.94	-51.17
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004904343	0	36	-1.0	-48.37	304.33	1.44	-46.93
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004904344	0	32	-1.0	-48.65	288.09	3.15	-45.50
C=CCCS(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004904345	0	32	-1.0	-62.53	294.45	1.39	-61.14
C=CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004904346	0	32	-1.0	-44.78	288.54	2.55	-42.23
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(OC)=N1	REAL250004904348	0	37	-1.0	-49.65	330.45	0.95	-48.70
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1COCC2	REAL250004904349	0	36	-1.0	-60.03	315.69	0.41	-59.62
C=CCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL250004904350	0	37	-1.0	-49.72	320.99	4.58	-45.14
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)C=C1C	REAL250004904351	0	34	-1.0	-46.23	303.62	0.17	-46.06
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004904352	0	35	-1.0	-48.18	294.48	3.56	-44.62
C=CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004904353	0	34	-1.0	-46.10	298.92	3.13	-42.97
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)N1C	REAL250004904354	0	32	-1.0	-52.05	301.10	3.87	-48.18
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C2CCC2)N=C1	REAL250004904355	0	38	-1.0	-51.70	328.28	3.17	-48.53
C=CCCS(=O)(=O)[N-]C(=O)C=CCOCCOC	REAL250004904356	0	36	-1.0	-53.53	325.06	0.29	-53.24
C=CCCS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004904357	0	35	-1.0	-48.48	297.50	3.47	-45.01
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C	REAL250004904358	0	39	-1.0	-47.65	311.01	3.39	-44.26
C=CCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CS1	REAL250004904359	0	31	-1.0	-48.11	292.05	3.08	-45.03
C=CCCS(=O)(=O)[N-]C(=O)C(CC)N1C=NC=N1	REAL250004904360	0	33	-1.0	-43.19	294.56	3.19	-40.00
C=CCCS(=O)(=O)[N-]C(=O)CN1N=C(C)C(C)=C1C	REAL250004904361	0	37	-1.0	-53.75	324.26	2.44	-51.31
C#CCC1(C(=O)[N-]S(=O)(=O)CCC=C)CCOC1	REAL250004904362	0	34	-1.0	-47.35	297.66	1.79	-45.56
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)=O)=N1	REAL250004904363	0	29	-1.0	-59.17	290.12	0.18	-58.99
C=CCCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004904364	0	33	-1.0	-51.58	292.81	1.28	-50.30
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004904365	0	31	-1.0	-50.73	287.42	2.59	-48.14
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004904366	0	34	-1.0	-47.39	294.60	3.67	-43.72
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCC(C)(C)O1	REAL250004904367	0	41	-1.0	-52.54	331.50	3.41	-49.13
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1CC	REAL250004904368	0	35	-1.0	-48.84	304.99	1.35	-47.49
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004904369	0	34	-1.0	-50.56	298.11	2.85	-47.71
C=CCCS(=O)(=O)[N-]C(=O)C(OC)C1=CC=CN=C1	REAL250004904370	0	34	-1.0	-53.09	309.65	1.65	-51.44
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC(C)=NC(C)=C1	REAL250004904371	0	39	-1.0	-47.10	342.16	3.65	-43.45
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004904372	0	34	-1.0	-48.66	308.69	0.99	-47.67
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1C	REAL250004904373	0	38	-1.0	-52.69	325.98	2.94	-49.75
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1CC	REAL250004904374	0	34	-1.0	-51.81	308.48	3.76	-48.05
C=CCCS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004904375	0	34	-1.0	-50.24	292.79	2.17	-48.07
C=CCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004904376	0	33	-1.0	-48.33	293.73	2.88	-45.45
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N(CC)N=N1	REAL250004904377	0	33	-1.0	-53.26	298.04	0.36	-52.90
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C(C)=C1	REAL250004904378	0	34	-1.0	-46.64	306.08	2.25	-44.39
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004904379	0	37	-1.0	-51.94	313.61	3.77	-48.17
C=CCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004904380	0	29	-1.0	-49.77	273.53	-0.18	-49.95
C=CCCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004904381	0	34	-1.0	-47.56	304.38	3.37	-44.19
C=CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=C(C)S1	REAL250004904382	0	28	-1.0	-50.74	287.00	3.01	-47.73
C=CCCS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004904383	0	30	-1.0	-48.92	277.03	-0.29	-49.21
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC=C1C#N	REAL250004904384	0	28	-1.0	-47.06	289.86	1.67	-45.39
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004904385	0	33	-1.0	-72.42	296.85	1.59	-70.83
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004904386	0	38	-1.0	-52.01	334.76	5.81	-46.20
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004904387	0	26	-1.0	-51.34	258.18	0.17	-51.17
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004904388	0	37	-1.0	-50.42	318.24	3.48	-46.94
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004904389	0	35	-1.0	-47.80	304.48	3.56	-44.24
C=CCCS(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004904390	0	38	-1.0	-46.54	303.47	1.48	-45.06
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004904391	0	30	-1.0	-47.68	277.63	4.10	-43.58
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=NN1C	REAL250004904392	0	31	-1.0	-53.07	289.49	1.87	-51.20
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C1CCC1	REAL250004904393	0	38	-1.0	-49.91	328.63	3.78	-46.13
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004904394	0	32	-1.0	-50.68	289.01	1.85	-48.83
C=CCCS(=O)(=O)[N-]C(=O)CC1OCCCC1(C)C	REAL250004904395	0	41	-1.0	-51.79	326.35	3.07	-48.72
C=CCCS(=O)(=O)[N-]C(=O)CCC1COC(C)(C)O1	REAL250004904396	0	39	-1.0	-47.57	334.45	1.57	-46.00
C=CCCS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004904397	0	29	-1.0	-50.10	274.96	-0.56	-50.66
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)CO2	REAL250004904398	0	39	-1.0	-52.37	317.44	2.16	-50.21
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004904399	0	31	-1.0	-54.30	287.46	3.16	-51.14
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)NC1=O	REAL250004904400	0	34	-1.0	-65.68	302.35	1.20	-64.48
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C(C)=C1	REAL250004904401	0	34	-1.0	-59.52	305.27	1.82	-57.70
C=CCCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004904402	0	35	-1.0	-48.63	294.54	3.70	-44.93
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CN1CCC	REAL250004904403	0	35	-1.0	-53.76	306.79	4.39	-49.37
C=CCCS(=O)(=O)[N-]C(=O)CC1=CN(C(C)(C)C)N=C1	REAL250004904404	0	40	-1.0	-51.38	345.44	3.20	-48.18
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004904405	0	30	-1.0	-49.16	282.11	1.30	-47.86
C=CCCS(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004904406	0	34	-1.0	-46.45	307.57	0.38	-46.07
C=CCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004904407	0	38	-1.0	-48.58	319.32	4.33	-44.25
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004904408	0	37	-1.0	-46.48	308.32	3.60	-42.88
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004904409	0	35	-1.0	-47.20	304.12	1.96	-45.24
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004904410	0	30	-1.0	-50.53	287.91	2.83	-47.70
C=CCCS(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004904411	0	32	-1.0	-52.07	296.37	0.96	-51.11
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004904412	0	33	-1.0	-48.00	282.69	0.82	-47.18
C=CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1(F)F	REAL250004904413	0	35	-1.0	-48.86	305.10	3.97	-44.89
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(C)C	REAL250004904414	0	40	-1.0	-49.91	320.24	3.93	-45.98
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004904415	0	31	-1.0	-48.82	287.62	2.17	-46.65
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C(=O)NCCN2N=C1	REAL250004904416	0	33	-1.0	-65.16	298.65	-0.69	-65.85
C=CCCS(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004904417	0	37	-1.0	-45.95	310.32	3.04	-42.91
C=CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004904418	0	34	-1.0	-51.86	299.62	2.69	-49.17
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2SC(C)=CN12	REAL250004904419	0	31	-1.0	-52.91	298.77	3.25	-49.66
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL250004904420	0	39	-1.0	-55.54	332.92	3.25	-52.29
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004904421	0	35	-1.0	-45.85	295.24	1.02	-44.83
C=CCCS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004904422	0	34	-1.0	-44.31	290.05	-0.96	-45.27
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC(=O)C2)CC1	REAL250004904423	0	40	-1.0	-51.15	332.16	3.72	-47.43
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004904424	0	30	-1.0	-55.49	277.61	1.58	-53.91
C=CCCS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004904425	0	35	-1.0	-52.65	299.28	1.95	-50.70
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004904426	0	39	-1.0	-49.77	331.75	3.31	-46.46
C=CCCS(=O)(=O)[N-]C(=O)CC1CC(OC)C1(C)C	REAL250004904427	0	41	-1.0	-47.71	339.84	2.54	-45.17
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004904428	0	31	-1.0	-59.30	283.46	0.95	-58.35
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004904429	0	35	-1.0	-50.45	311.35	3.78	-46.67
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004904430	0	35	-1.0	-53.66	301.26	3.60	-50.06
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CC(=C)C2)C1	REAL250004904431	0	36	-1.0	-48.44	311.79	4.08	-44.36
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CCCC2)=NN1	REAL250004904432	0	38	-1.0	-46.69	325.96	2.20	-44.49
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004904433	0	32	-1.0	-52.60	281.48	2.88	-49.72
C=CCCS(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004904434	0	33	-1.0	-54.75	305.98	1.49	-53.26
C=CCCS(=O)(=O)[N-]C(=O)CN1N=CC(Cl)=C1C	REAL250004904435	0	31	-1.0	-48.66	300.98	1.79	-46.87
C=CCCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004904436	0	33	-1.0	-69.19	303.05	1.44	-67.75
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004904437	0	35	-1.0	-50.69	309.01	0.33	-50.36
C=CCCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004904438	0	38	-1.0	-49.06	306.20	3.91	-45.15
C=CCCS(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004904439	0	36	-1.0	-50.07	314.63	4.93	-45.14
C=CCCS(=O)(=O)[N-]C(=O)CCCOCCC	REAL250004904440	0	37	-1.0	-48.74	321.17	2.01	-46.73
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004904441	0	29	-1.0	-47.09	277.04	2.18	-44.91
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004904442	0	33	-1.0	-51.88	296.03	3.11	-48.77
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC2=C1OCC2	REAL250004904443	0	36	-1.0	-61.25	316.62	4.17	-57.08
C=CCCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004904444	0	30	-1.0	-53.01	289.96	2.38	-50.63
C=CCCS(=O)(=O)[N-]C(=O)CC(C)C(C)C(C)C	REAL250004904445	0	42	-1.0	-47.58	327.81	3.87	-43.71
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CC(OC)C2)C1	REAL250004904446	0	39	-1.0	-48.45	331.68	2.52	-45.93
C=CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004904447	0	33	-1.0	-54.83	295.00	1.39	-53.44
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004904448	0	38	-1.0	-47.14	310.57	1.72	-45.42
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004904449	0	38	-1.0	-62.06	314.90	0.23	-61.83
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC1C(F)(F)F	REAL250004904450	0	31	-1.0	-44.63	285.43	2.73	-41.90
C=CCCS(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004904451	0	41	-1.0	-48.62	316.65	4.47	-44.15
C=CCCS(=O)(=O)[N-]C(=O)C12COC(C)(C1)CCC2	REAL250004904452	0	39	-1.0	-48.73	315.34	1.99	-46.74
C=CCCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004904453	0	32	-1.0	-49.64	289.41	3.10	-46.54
C=CCCS(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004904454	0	34	-1.0	-68.70	308.15	4.29	-64.41
C=CCCS(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004904455	0	35	-1.0	-49.38	300.60	3.54	-45.84
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004904456	0	32	-1.0	-54.43	290.37	2.83	-51.60
C=CCCS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004904457	0	35	-1.0	-48.37	289.88	1.98	-46.39
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(OC)=N1	REAL250004904458	0	34	-1.0	-54.43	308.29	0.37	-54.06
C=CCCS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004904459	0	32	-1.0	-58.11	284.20	2.49	-55.62
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004904460	0	30	-1.0	-50.32	280.25	1.54	-48.78
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CN2C	REAL250004904461	0	38	-1.0	-61.11	323.29	4.36	-56.75
C=CCCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004904462	0	35	-1.0	-48.31	302.91	3.86	-44.45
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NN1C	REAL250004904463	0	34	-1.0	-49.74	305.58	1.51	-48.23
C=CCCS(=O)(=O)[N-]C(=O)C(C)CC(C)CC	REAL250004904464	0	39	-1.0	-48.40	318.18	3.64	-44.76
C=CCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C(C)C	REAL250004904465	0	40	-1.0	-48.48	338.02	2.19	-46.29
C=CCCS(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004904466	0	28	-1.0	-44.92	289.68	2.95	-41.97
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004904467	0	35	-1.0	-48.39	297.84	3.26	-45.13
C=CCCS(=O)(=O)[N-]C(=O)CC(C)CC(F)(F)F	REAL250004904468	0	33	-1.0	-47.07	295.32	2.73	-44.34
C=CCCS(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004904469	0	38	-1.0	-50.45	321.06	4.22	-46.23
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004904470	0	38	-1.0	-51.04	310.27	3.92	-47.12
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2C	REAL250004904471	0	36	-1.0	-61.06	316.02	4.14	-56.92
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004904472	0	35	-1.0	-49.21	309.20	1.07	-48.14
C=CCCS(=O)(=O)[N-]C(=O)C1CC2=NN=C(C)N2C1	REAL250004904473	0	34	-1.0	-45.40	301.49	2.82	-42.58
C=CCCS(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004904474	0	36	-1.0	-49.75	305.34	1.56	-48.19
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004904475	0	31	-1.0	-56.17	284.66	3.40	-52.77
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004904476	0	41	-1.0	-50.80	320.07	4.33	-46.47
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004904477	0	30	-1.0	-55.71	293.06	2.30	-53.41
C=CCCS(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004904478	0	41	-1.0	-47.62	328.33	4.61	-43.01
C=CCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004904479	0	36	-1.0	-47.73	305.95	-0.14	-47.87
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)C(C#N)=C1	REAL250004904480	0	31	-1.0	-44.55	295.45	1.89	-42.66
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=C(C#N)C=C1	REAL250004904481	0	35	-1.0	-45.90	320.37	4.29	-41.61
C=CCCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004904482	0	32	-1.0	-44.61	279.59	0.45	-44.16
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(C)(CC)O1	REAL250004904483	0	38	-1.0	-53.48	317.26	2.97	-50.51
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004904484	0	30	-1.0	-46.56	291.89	3.00	-43.56
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004904485	0	36	-1.0	-53.00	305.41	2.64	-50.36
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004904486	0	37	-1.0	-46.16	312.02	3.71	-42.45
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004904487	0	35	-1.0	-50.58	304.82	3.65	-46.93
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004904488	0	30	-1.0	-46.19	281.69	1.38	-44.81
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004904489	0	37	-1.0	-48.42	311.79	3.81	-44.61
C=CCCS(=O)(=O)[N-]C(=O)CSC1=CN(C)N=C1	REAL250004904490	0	32	-1.0	-49.63	306.36	1.69	-47.94
C=CCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004904491	0	39	-1.0	-52.45	326.08	3.05	-49.40
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004904492	0	34	-1.0	-51.50	309.75	4.39	-47.11
C=CCCS(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004904493	0	32	-1.0	-47.18	295.08	3.40	-43.78
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C)N=C2C=C1	REAL250004904494	0	34	-1.0	-47.06	308.54	3.97	-43.09
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=NC(C)=N1	REAL250004904495	0	33	-1.0	-57.05	302.26	1.72	-55.33
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC(C)(C)CC1	REAL250004904496	0	43	-1.0	-48.62	325.38	4.24	-44.38
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(C)C)CC1	REAL250004904497	0	43	-1.0	-49.74	334.18	4.48	-45.26
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(OC)=CN=N1	REAL250004904498	0	30	-1.0	-51.89	280.92	-0.91	-52.80
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004904499	0	31	-1.0	-47.59	286.63	2.74	-44.85
C=CCCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004904500	0	35	-1.0	-45.17	300.00	-0.56	-45.73
C=CCCS(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004904501	0	37	-1.0	-49.21	308.90	3.46	-45.75
C=CCCS(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004904502	0	38	-1.0	-48.27	318.41	1.94	-46.33
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004904503	0	34	-1.0	-57.88	299.35	0.17	-57.71
C=CCCS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004904504	0	36	-1.0	-47.60	299.10	2.52	-45.08
C=CCCS(=O)(=O)[N-]C(=O)C1CC(C#N)(OC)C1	REAL250004904505	0	33	-1.0	-44.67	300.49	0.74	-43.93
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004904506	0	36	-1.0	-54.08	306.87	2.84	-51.24
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004904507	0	40	-1.0	-48.40	315.81	4.02	-44.38
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004904508	0	32	-1.0	-54.89	287.80	4.16	-50.73
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004904509	0	28	-1.0	-46.99	260.18	2.11	-44.88
C=CCCS(=O)(=O)[N-]C(=O)C(C)N1C=CC(C2CC2)=N1	REAL250004904510	0	38	-1.0	-46.34	332.01	3.22	-43.12
C=CCCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004904511	0	30	-1.0	-57.84	282.67	3.82	-54.02
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)OC)C1	REAL250004904512	0	37	-1.0	-49.90	319.47	2.89	-47.01
C=CCCS(=O)(=O)[N-]C(=O)C1=C(Cl)C(C)=NN1	REAL250004904513	0	28	-1.0	-45.10	278.24	0.20	-44.90
C=CCCS(=O)(=O)[N-]C(=O)C1(C2=NC=CC=C2F)CC1	REAL250004904514	0	34	-1.0	-56.10	315.48	2.88	-53.22
C=CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004904515	0	28	-1.0	-40.60	271.48	0.95	-39.65
C=CCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004904516	0	36	-1.0	-48.55	301.18	1.54	-47.01
C=CCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004904517	0	34	-1.0	-49.08	298.66	2.48	-46.60
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004904518	0	31	-1.0	-50.10	299.18	1.65	-48.45
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCCCNC1=O	REAL250004904519	0	38	-1.0	-42.30	303.16	0.25	-42.05
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004904520	0	33	-1.0	-50.93	289.22	2.12	-48.81
C=CCCS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004904521	0	38	-1.0	-50.28	317.65	4.35	-45.93
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CCC=C)=C1	REAL250004904522	0	34	-1.0	-53.09	318.83	4.38	-48.71
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004904523	0	41	-1.0	-49.97	328.67	4.60	-45.37
C=CCCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004904524	0	35	-1.0	-49.85	292.87	3.26	-46.59
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CCCCCCC21	REAL250004904525	0	44	-1.0	-52.22	334.78	4.93	-47.29
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004904526	0	33	-1.0	-53.16	293.75	2.08	-51.08
C=CCCS(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004904527	0	35	-1.0	-46.12	305.11	3.38	-42.74
C=CCCS(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004904528	0	36	-1.0	-59.09	319.88	2.63	-56.46
C=CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004904529	0	35	-1.0	-50.15	293.40	3.72	-46.43
C=CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004904530	0	34	-1.0	-48.93	298.99	3.44	-45.49
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(OC)(CC1)C2	REAL250004904531	0	39	-1.0	-50.77	322.46	2.02	-48.75
C=CCCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004904532	0	33	-1.0	-47.13	288.15	2.50	-44.63
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004904533	0	33	-1.0	-52.78	304.39	0.29	-52.49
C=CCCS(=O)(=O)[N-]C(=O)CCC1CC(OC)C1	REAL250004904534	0	38	-1.0	-49.53	325.84	2.21	-47.32
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C2C=CC=CN21	REAL250004904535	0	34	-1.0	-56.14	302.57	3.98	-52.16
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(CC(C)C)=N1	REAL250004904536	0	38	-1.0	-50.11	333.70	2.66	-47.45
C=CCCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)O1)C2	REAL250004904537	0	40	-1.0	-54.71	317.25	2.61	-52.10
C=CCCS(=O)(=O)[N-]C(=O)C1=NOC(CC)=C1C	REAL250004904538	0	33	-1.0	-53.07	297.77	2.17	-50.90
C=CCCS(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004904539	0	35	-1.0	-47.48	304.59	3.59	-43.89
C=CCCS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004904540	0	35	-1.0	-58.45	305.80	1.76	-56.69
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004904540	1	35	-1.0	-48.21	306.03	1.75	-46.46
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)OC(C)C1	REAL250004904541	0	41	-1.0	-49.30	332.05	2.44	-46.86
C=CCCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004904542	0	30	-1.0	-47.51	280.41	0.53	-46.98
C=CCCS(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004904543	0	34	-1.0	-64.96	309.03	1.57	-63.39
C=CCCS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004904544	0	35	-1.0	-44.49	299.76	-0.85	-45.34
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CC)SC=C1	REAL250004904545	0	31	-1.0	-50.55	289.85	3.16	-47.39
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004904546	0	37	0.0	-55.54	307.93	2.87	-52.67
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CCCC)N=N1	REAL250004904547	0	36	-1.0	-51.76	324.20	1.42	-50.34
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C(=O)OC)C1(C)C	REAL250004904548	0	37	-1.0	-51.20	319.63	2.90	-48.30
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(CCC)=C1	REAL250004904549	0	37	-1.0	-58.48	326.29	2.45	-56.03
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(CCC)=NN1C	REAL250004904550	0	37	-1.0	-48.03	324.08	3.08	-44.95
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004904551	0	43	0.0	-51.46	331.51	3.77	-47.69
C=CCCS(=O)(=O)[N-]C(=O)C1=NOC(CC(C)C)=C1	REAL250004904552	0	36	-1.0	-51.91	320.52	2.89	-49.02
C=CCCS(=O)(=O)[N-]C(=O)C1=NOC(C2CC2)=C1C	REAL250004904553	0	34	-1.0	-52.87	308.36	2.97	-49.90
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2C(=C[NH+]=C2C)C=C1	REAL250004904554	0	35	0.0	-54.05	312.13	4.47	-49.58
C=CCCS(=O)(=O)[N-]C(=O)C1=CN2C(=CN=C2C)C=C1	REAL250004904554	1	34	-1.0	-47.92	308.71	4.03	-43.89
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004904555	0	35	-1.0	-49.25	309.21	1.07	-48.18
C=CCCS(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004904556	0	35	-1.0	-46.01	297.61	1.25	-44.76
C=CCCS(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004904557	0	33	-1.0	-48.63	286.89	2.18	-46.45
C=CCCS(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004904558	0	33	-1.0	-44.40	295.75	3.10	-41.30
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCO[C@H]1C(=C)C	REAL250004904559	0	39	-1.0	-46.39	324.40	2.34	-44.05
C=CCCS(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004904560	0	35	-1.0	-43.15	299.23	-0.49	-43.64
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004904561	0	33	-1.0	-49.11	290.08	-0.66	-49.77
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1C	REAL250004904562	0	35	-1.0	-59.50	304.89	0.22	-59.28
C=CCCS(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004904563	0	38	-1.0	-46.47	313.53	1.81	-44.66
C=CCCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004904564	0	25	-1.0	-47.30	260.07	1.33	-45.97
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004904565	0	30	-1.0	-51.56	290.04	2.63	-48.93
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(F)S1	REAL250004904566	0	28	-1.0	-44.87	274.76	2.50	-42.37
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004904567	0	34	-1.0	-50.35	292.88	3.24	-47.11
C=CCCS(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004904568	0	33	-1.0	-69.19	303.05	1.44	-67.75
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004904569	0	34	-1.0	-55.32	305.57	3.01	-52.31
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(OC)N=C1C	REAL250004904570	0	33	-1.0	-43.79	298.75	-1.90	-45.69
C=CCCS(=O)(=O)[N-]C(=O)C(C)CC1=CC=NC=C1	REAL250004904571	0	36	-1.0	-46.85	315.42	2.90	-43.95
C=CCCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004904572	0	33	-1.0	-51.06	280.21	3.35	-47.71
C=CCCS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004904573	0	35	-1.0	-46.88	307.58	3.69	-43.19
C=CCCS(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004904574	0	34	-1.0	-58.97	297.11	3.53	-55.44
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004904575	0	32	-1.0	-59.77	288.63	2.81	-56.96
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1F	REAL250004904576	0	34	-1.0	-55.95	307.71	4.31	-51.64
C=CCCS(=O)(=O)[N-]C(=O)C1=C(OCC)SC=C1	REAL250004904577	0	32	-1.0	-58.44	303.20	2.97	-55.47
C=CCCS(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004904578	0	37	0.0	-64.22	325.12	3.07	-61.15
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CC)C1	REAL250004904579	0	40	0.0	-40.38	315.19	3.55	-36.83
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CC)C1	REAL250004904579	1	40	0.0	-50.15	321.42	3.38	-46.77
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004904580	0	35	-1.0	-50.66	310.56	4.76	-45.90
C=CCCS(=O)(=O)[N-]C(=O)C(=CC1=CC=CC=C1)CC	REAL250004904581	0	38	-1.0	-51.79	325.39	5.15	-46.64
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](CCC)C1	REAL250004904582	0	43	0.0	-40.28	336.70	4.29	-35.99
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](CCC)C1	REAL250004904582	1	43	0.0	-40.29	336.70	4.29	-36.00
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004904583	0	34	-1.0	-47.76	302.59	4.42	-43.34
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1	REAL250004904584	0	29	-1.0	-64.23	279.48	-2.09	-66.32
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004904585	0	29	-1.0	-61.18	269.94	-1.59	-62.77
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904586	0	34	-1.0	-59.18	297.65	-1.01	-60.19
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904587	0	37	-1.0	-59.39	323.92	-0.05	-59.44
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1	REAL250004904588	0	29	-1.0	-64.27	279.80	-2.10	-66.37
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004904589	0	32	-1.0	-61.11	286.16	-1.09	-62.20
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1	REAL250004904590	0	35	-1.0	-60.91	303.78	-0.49	-61.40
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904591	0	37	-1.0	-58.12	312.63	-0.49	-58.61
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904592	0	32	-1.0	-61.88	294.00	-2.03	-63.91
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904593	0	32	-1.0	-61.95	288.92	-1.06	-63.01
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904594	0	37	-1.0	-59.67	319.98	-0.32	-59.99
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904595	0	32	-1.0	-61.73	291.31	-0.92	-62.65
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904596	0	37	-1.0	-59.58	314.25	0.15	-59.43
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904597	0	29	-1.0	-60.39	282.48	-1.95	-62.34
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904598	0	34	-1.0	-60.13	298.11	-1.07	-61.20
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904599	0	34	-1.0	-60.55	299.85	-1.18	-61.73
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904600	0	31	-1.0	-59.67	279.98	-1.72	-61.39
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904601	0	34	-1.0	-59.52	302.42	-0.83	-60.35
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904602	0	31	-1.0	-59.28	280.92	-1.62	-60.90
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004904603	0	32	-1.0	-59.95	290.36	-0.84	-60.79
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904604	0	32	-1.0	-62.07	292.36	-2.28	-64.35
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904605	0	32	-1.0	-62.07	292.36	-2.28	-64.35
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904606	0	37	-1.0	-61.32	314.08	-0.70	-62.02
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904607	0	35	-1.0	-62.94	310.43	-0.20	-63.14
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CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904612	0	37	-1.0	-59.64	314.01	-0.51	-60.15
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904613	0	37	-1.0	-60.42	319.58	-0.31	-60.73
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1	REAL250004904614	0	33	-1.0	-60.07	294.92	-0.59	-60.66
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1	REAL250004904615	0	35	-1.0	-60.37	307.33	-0.31	-60.68
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904616	0	32	-1.0	-61.91	294.10	-1.02	-62.93
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(N)=O)=C2)CC1	REAL250004904617	0	35	-1.0	-63.01	312.48	-0.40	-63.41
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1	REAL250004904618	0	31	-1.0	-62.09	287.19	-2.51	-64.60
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1)C1CC1	REAL250004904619	0	35	-1.0	-60.76	309.29	-0.27	-61.03
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(N)=O)=C2)CCC1	REAL250004904620	0	35	-1.0	-62.38	305.32	-0.53	-62.91
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904621	0	35	-1.0	-59.41	315.23	-0.27	-59.68
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1	REAL250004904622	0	33	-1.0	-63.84	297.47	-0.50	-64.34
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1	REAL250004904623	0	33	-1.0	-63.57	298.60	-0.38	-63.95
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904624	0	32	-1.0	-63.03	289.86	-1.01	-64.04
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(N)=O)=C2)C1	REAL250004904625	0	35	-1.0	-61.05	305.89	-0.50	-61.55
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(N)=O)=C2)CC1	REAL250004904626	0	32	-1.0	-61.90	289.64	-0.93	-62.83
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904627	0	35	-1.0	-61.22	306.55	-0.38	-61.60
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904628	0	35	-1.0	-61.15	306.55	-0.38	-61.53
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(N)=O)=C2)COC1	REAL250004904629	0	33	-1.0	-57.20	296.58	-3.26	-60.46
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904630	0	32	-1.0	-57.36	298.10	-4.70	-62.06
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904631	0	33	-1.0	-60.94	308.20	-0.31	-61.25
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC(C(N)=O)=C2)CC1	REAL250004904632	0	35	-1.0	-59.81	310.35	-0.35	-60.16
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904633	0	37	-1.0	-59.39	315.88	-0.35	-59.74
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904634	0	32	-1.0	-61.77	291.33	-0.92	-62.69
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904635	0	32	-1.0	-61.73	291.32	-0.92	-62.65
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904636	0	28	-1.0	-59.10	259.42	-2.38	-61.48
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904637	0	35	-1.0	-63.48	310.84	-0.32	-63.80
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904638	0	35	-1.0	-61.87	312.73	-0.16	-62.03
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904639	0	35	-1.0	-61.54	310.59	-0.31	-61.85
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904640	0	35	-1.0	-60.01	308.61	-0.79	-60.80
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904641	0	35	-1.0	-61.18	307.25	-0.16	-61.34
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CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904643	0	35	-1.0	-60.19	311.74	-0.17	-60.36
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1	REAL250004904644	0	33	-1.0	-62.28	302.39	-0.13	-62.41
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1	REAL250004904645	0	29	-1.0	-59.13	276.62	-1.55	-60.68
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(N)=O)=C2)CC1	REAL250004904646	0	33	-1.0	-60.41	300.28	-2.42	-62.83
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904647	0	35	-1.0	-61.67	315.60	-0.24	-61.91
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904648	0	31	-1.0	-54.65	285.96	-1.59	-56.24
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904649	0	33	-1.0	-62.59	306.37	-2.74	-65.33
NC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)COC2CC2)=C1	REAL250004904650	0	33	-1.0	-62.76	304.36	-1.25	-64.01
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CC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1)=C1CC1	REAL250004904654	0	33	-1.0	-63.56	304.33	-0.06	-63.62
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904655	0	31	-1.0	-57.72	287.39	-1.56	-59.28
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(N)=O)=C1	REAL250004904656	0	32	-1.0	-60.39	297.10	-5.55	-65.94
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CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=C(C)C=C21	REAL250004904666	0	29	-1.0	-55.46	262.52	1.23	-54.23
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CCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=C(C)C=C21	REAL250004904669	0	32	-1.0	-55.61	282.82	2.05	-53.56
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CC(C)CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004904671	0	34	-1.0	-53.38	301.05	0.48	-52.90
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CC(C)=CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004904674	0	32	-1.0	-55.96	292.53	0.41	-55.55
CC1CC1C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004904675	0	32	-1.0	-54.65	288.48	0.66	-53.99
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CCC(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004904677	0	34	-1.0	-54.27	301.49	0.41	-53.86
CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004904678	0	25	-1.0	-52.91	242.52	-1.70	-54.61
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004904679	0	34	-1.0	-54.54	303.26	0.31	-54.23
CC(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004904680	0	31	-1.0	-53.73	283.38	-0.22	-53.95
CCCCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004904681	0	34	-1.0	-53.62	305.82	0.66	-52.96
CCCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004904682	0	31	-1.0	-53.41	284.32	-0.12	-53.53
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COC(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004904684	0	32	-1.0	-55.90	295.77	-0.80	-56.70
COC(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004904685	0	32	-1.0	-55.90	295.77	-0.80	-56.70
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CC=C(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004904688	0	32	-1.0	-56.88	293.26	0.48	-56.40
CC1(C(=O)[N-]S(=O)(=O)C2=NC3=CC=CC=C3N=C2)CC1	REAL250004904689	0	32	-1.0	-55.72	293.04	0.57	-55.15
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C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004904691	0	32	-1.0	-55.47	293.95	0.61	-54.86
CCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004904692	0	28	-1.0	-53.17	262.83	-0.89	-54.06
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CC(CF)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004904694	0	31	-1.0	-48.96	289.17	-0.11	-49.07
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CCCCCCOCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904699	0	44	0.0	-12.17	344.36	5.72	-6.45
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CC1CCCN(C(=O)C=CC2=CN(C)N=C2)S1(=O)=O	REAL250004904701	0	36	0.0	-22.98	298.60	4.37	-18.61
CC1CCCN(C(=O)CCC2=CSC=C2)S1(=O)=O	REAL250004904702	0	35	0.0	-10.50	295.20	4.93	-5.57
CC1CCCN(C(=O)C2CCOCC2)S1(=O)=O	REAL250004904703	0	36	0.0	-21.18	277.58	3.02	-18.16
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CC1CCCN(C(=O)C2=CC=CC(C#N)=C2)S1(=O)=O	REAL250004904707	0	33	0.0	-21.30	285.20	5.55	-15.75
CC1CCCN(C(=O)CC2CCCCC2)S1(=O)=O	REAL250004904708	0	41	0.0	-9.37	303.63	5.47	-3.90
CC1=CC=C(OCC(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904709	0	39	0.0	-13.30	314.13	5.80	-7.50
CC1CCCN(C(=O)C2=CC(F)=CC(F)=C2)S1(=O)=O	REAL250004904710	0	32	0.0	-10.35	275.40	4.45	-5.90
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CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=C(C)S1	REAL250004904712	0	35	0.0	-18.32	292.94	5.51	-12.81
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COC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CC=C1C	REAL250004904714	0	39	0.0	-12.70	312.10	4.35	-8.35
COC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004904715	0	35	0.0	-17.43	288.37	1.68	-15.75
CC(=O)C1=CN(C)C(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904716	0	38	0.0	-18.70	310.38	4.28	-14.42
CC1CCCN(C(=O)C2CC3CCC2C3)S1(=O)=O	REAL250004904717	0	39	0.0	-20.01	286.35	5.62	-14.39
CC1CCCN(C(=O)C2=CC=CC=C2Cl)S1(=O)=O	REAL250004904718	0	32	0.0	-19.34	278.97	5.58	-13.76
CC1CCCN(C(=O)C2=CC=C(F)C=C2)S1(=O)=O	REAL250004904719	0	32	0.0	-17.86	268.36	5.11	-12.75
CC1CCCN(C(=O)C2=CC=C(Cl)C=C2)S1(=O)=O	REAL250004904720	0	32	0.0	-17.57	278.63	5.56	-12.01
CC1CCCN(C(=O)C2=CC=CN=C2)S1(=O)=O	REAL250004904721	0	31	0.0	-12.22	257.38	2.56	-9.66
CC1CCCN(C(=O)CC2=CC=CS2)S1(=O)=O	REAL250004904722	0	32	0.0	-11.12	274.01	4.30	-6.82
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)SC=C1	REAL250004904723	0	32	0.0	-18.64	276.48	4.95	-13.69
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)S1	REAL250004904724	0	32	0.0	-18.87	270.71	4.74	-14.13
CC1CCCN(C(=O)C2=CC=CC(Cl)=C2)S1(=O)=O	REAL250004904725	0	32	0.0	-10.79	279.30	4.82	-5.97
CC1CCCN(C(=O)C=CC2=CC=CO2)S1(=O)=O	REAL250004904726	0	33	0.0	-19.54	277.54	4.70	-14.84
COC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904727	0	36	0.0	-19.33	291.28	4.35	-14.98
CC1CCCN(C(=O)C2=CC=CC=C2F)S1(=O)=O	REAL250004904728	0	32	0.0	-21.24	270.23	5.20	-16.04
CC1CCCN(C(=O)C2=CC=CC=C2)S1(=O)=O	REAL250004904729	0	32	0.0	-11.84	262.09	4.26	-7.58
CC1CCCN(C(=O)CCC2=CC=CC=C2)S1(=O)=O	REAL250004904730	0	38	0.0	-11.02	305.20	6.01	-5.01
CC1CCCN(C(=O)C2CCCCC2)S1(=O)=O	REAL250004904731	0	38	0.0	-19.11	286.61	5.43	-13.68
CC(C)C1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904732	0	41	0.0	-11.41	322.26	6.18	-5.23
CC1CCCN(C(=O)C2=CSC=C2)S1(=O)=O	REAL250004904733	0	29	0.0	-11.28	252.38	3.26	-8.02
CC1CCCN(C(=O)CCC2=CC=C(F)C=C2)S1(=O)=O	REAL250004904734	0	38	0.0	-11.20	311.62	6.08	-5.12
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CO1	REAL250004904735	0	32	0.0	-18.66	263.56	3.90	-14.76
CC1CCCN(C(=O)CC2C=CCC2)S1(=O)=O	REAL250004904736	0	36	0.0	-10.20	279.13	4.74	-5.46
COCC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904737	0	39	0.0	-13.26	317.62	4.03	-9.23
CC1CCCN(C(=O)C2=CC3=C(N2)SC=C3)S1(=O)=O	REAL250004904738	0	33	0.0	-18.04	284.18	4.53	-13.51
CC1CCCN(C(=O)C2=CC(Cl)=CN2C)S1(=O)=O	REAL250004904739	0	33	0.0	-12.86	284.97	4.34	-8.52
CC(C)=CC1C(C(=O)N2CCCC(C)S2(=O)=O)C1(C)C	REAL250004904740	0	45	0.0	-17.06	343.47	7.37	-9.69
CC1=CC=CC(CCC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904741	0	41	0.0	-11.22	326.62	6.68	-4.54
COC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904742	0	36	0.0	-19.62	293.82	4.45	-15.17
COC1=CC=C(CC(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904743	0	39	0.0	-12.83	313.28	4.49	-8.34
CC1CCCN(C(=O)C2=CC=C3OCOC3=C2)S1(=O)=O	REAL250004904744	0	35	0.0	-12.79	288.61	2.98	-9.81
CC1CCCN(C(=O)C2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004904745	0	33	0.0	-20.42	282.81	5.44	-14.98
CC1=CC=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904746	0	35	0.0	-12.31	280.14	4.89	-7.42
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CC(C)=C1	REAL250004904747	0	38	0.0	-12.19	304.90	5.57	-6.62
CC1CCCN(C(=O)CCC2CCCC2)S1(=O)=O	REAL250004904748	0	41	0.0	-9.61	310.41	5.63	-3.98
CCOC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904749	0	39	0.0	-11.97	313.39	4.48	-7.49
CC1CCCN(C(=O)C2=CC=CC(F)=C2)S1(=O)=O	REAL250004904750	0	32	0.0	-11.12	268.98	4.38	-6.74
CC1CCCN(C(=O)C2=CC=CS2)S1(=O)=O	REAL250004904751	0	29	0.0	-19.79	251.55	4.02	-15.77
CC1CCCN(C(=O)C2=CC=C(F)C=C2F)S1(=O)=O	REAL250004904752	0	32	0.0	-19.76	274.96	5.19	-14.57
CC1=NN(C)C(C)=C1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904753	0	41	0.0	-15.65	325.70	3.98	-11.67
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=NN1C	REAL250004904754	0	35	0.0	-20.10	282.96	3.26	-16.84
CC1=CC(C)=NN1CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904755	0	41	0.0	-13.80	328.75	4.25	-9.55
CCCC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NN1	REAL250004904756	0	38	0.0	-18.70	305.90	4.16	-14.54
CCCC1=NNC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904756	1	38	0.0	-17.34	304.77	4.02	-13.32
CC1CCCN(C(=O)C2=C3N=CC=CN3N=C2)S1(=O)=O	REAL250004904757	0	34	0.0	-20.99	285.04	3.21	-17.78
CCC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904758	0	38	0.0	-11.62	304.99	5.71	-5.91
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C(C)=C1	REAL250004904759	0	38	0.0	-12.13	302.05	5.47	-6.66
CC1CCCN(C(=O)CC2=CC=CC=C2F)S1(=O)=O	REAL250004904760	0	35	0.0	-14.29	289.23	5.23	-9.06
CC1=CC=CC=C1OCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904761	0	39	0.0	-13.36	312.81	5.83	-7.53
CC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904762	0	35	0.0	-19.79	283.41	5.75	-14.04
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1C	REAL250004904763	0	38	0.0	-12.39	301.61	5.53	-6.86
CC(OC1=CC=CC=C1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904764	0	39	0.0	-24.73	309.55	5.92	-18.81
COC1=CC=CC(CC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904765	0	39	0.0	-12.97	313.32	4.49	-8.48
CC1CCCN(C(=O)CCC2CCCCC2)S1(=O)=O	REAL250004904766	0	44	0.0	-9.55	325.99	6.18	-3.37
CC1=NC(C)=C(C(=O)N2CCCC(C)S2(=O)=O)S1	REAL250004904767	0	34	0.0	-19.42	282.83	3.34	-16.08
CC1CCCN(C(=O)C2=CN(C)N=C2)S1(=O)=O	REAL250004904768	0	32	0.0	-13.35	265.29	2.01	-11.34
CC1CCCN(C(=O)C2CC=CCC2)S1(=O)=O	REAL250004904769	0	36	0.0	-10.21	272.84	4.73	-5.48
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=C(C)O1	REAL250004904770	0	35	0.0	-20.84	284.63	4.67	-16.17
CC1=CC=CC=C1C=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904771	0	39	0.0	-20.21	312.48	7.03	-13.18
CC1=CC=CC(OCC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904772	0	39	0.0	-13.50	314.14	5.81	-7.69
CC1CCCN(C(=O)C2=CC=C(Cl)S2)S1(=O)=O	REAL250004904773	0	29	0.0	-16.38	267.91	4.64	-11.74
CC1=CC=CC(C=CC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904774	0	39	0.0	-20.32	316.33	7.16	-13.16
CC1=CC=CC=C1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904775	0	38	0.0	-12.05	300.96	5.72	-6.33
CC1CCCN(C(=O)C2=CC=C3CCCC3=C2)S1(=O)=O	REAL250004904776	0	39	0.0	-17.86	309.42	7.05	-10.81
COCC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904777	0	39	0.0	-12.71	317.16	4.00	-8.71
CC1CCCN(C(=O)C2=CC=C(C(N)=O)C=C2)S1(=O)=O	REAL250004904778	0	36	0.0	-24.82	296.30	1.84	-22.98
CC1CCCN(C(=O)CCC2=CC=CC=C2F)S1(=O)=O	REAL250004904779	0	38	0.0	-11.87	310.77	6.03	-5.84
CC1CCCN(C(=O)CSCC#N)S1(=O)=O	REAL250004904780	0	30	0.0	-15.80	267.68	3.32	-12.48
CC1CCCN(C(=O)C2=CC3=CC=CC=C3O2)S1(=O)=O	REAL250004904781	0	35	0.0	-17.22	289.72	5.78	-11.44
CC(CC(=O)N1CCCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004904782	0	41	0.0	-10.31	318.63	6.44	-3.87
CC1CCCN(C(=O)C2=CC=CN2C)S1(=O)=O	REAL250004904783	0	33	0.0	-13.58	262.44	3.79	-9.79
CC1CCCN(C(=O)C2=CC3=C(CCC3)S2)S1(=O)=O	REAL250004904784	0	36	0.0	-18.30	296.76	6.03	-12.27
CC1=CC=C(C=CC(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904785	0	39	0.0	-20.28	316.33	7.18	-13.10
CSC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904786	0	32	0.0	-12.47	261.71	3.36	-9.11
CCSCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904787	0	35	0.0	-10.49	290.00	4.34	-6.15
CCC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004904788	0	35	0.0	-17.45	285.78	4.90	-12.55
CC1CCCN(C(=O)C2=CC=CC(C(N)=O)=C2)S1(=O)=O	REAL250004904789	0	36	0.0	-27.33	298.19	1.91	-25.42
CC1CCCN(C(=O)C2CCN(C)C(=O)C2)S1(=O)=O	REAL250004904790	0	39	0.0	-22.98	303.64	3.48	-19.50
CC1CCCN(C(=O)C2=CN(C)C(=O)C=C2)S1(=O)=O	REAL250004904791	0	35	0.0	-16.17	288.06	3.07	-13.10
CC1CCCN(C(=O)CCC2CCCO2)S1(=O)=O	REAL250004904792	0	39	0.0	-11.12	301.72	3.32	-7.80
CC1CCCN(C(=O)C2COCCO2)S1(=O)=O	REAL250004904793	0	34	0.0	-21.92	266.86	1.79	-20.13
CC1CCCN(C(=O)CCC(C)(F)F)S1(=O)=O	REAL250004904794	0	34	0.0	-11.44	277.91	3.89	-7.55
CC1CCCN(C(=O)COC2CCCCC2)S1(=O)=O	REAL250004904795	0	42	0.0	-12.18	320.24	5.23	-6.95
CCOCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904796	0	38	0.0	-11.27	300.82	3.02	-8.25
CC(C)OCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904797	0	38	0.0	-10.72	299.60	3.00	-7.72
CC1=CNC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904798	0	33	0.0	-22.98	268.55	3.61	-19.37
CC1CCCN(C(=O)C2=NOC3=C2CCCC3)S1(=O)=O	REAL250004904799	0	38	0.0	-17.44	298.99	5.54	-11.90
CC1CCCN(C(=O)C=CC2=CC=NN2C)S1(=O)=O	REAL250004904800	0	36	0.0	-22.43	297.54	4.15	-18.28
CC1CCCN(C(=O)COCC2CC2)S1(=O)=O	REAL250004904801	0	36	0.0	-12.49	290.05	4.16	-8.33
CC1CCCN(C(=O)C2=NNC(C(C)(C)C)=C2)S1(=O)=O	REAL250004904802	0	41	0.0	-18.55	322.78	4.49	-14.06
CC1CCCN(C(=O)C2=CC(C(C)(C)C)=NN2)S1(=O)=O	REAL250004904802	1	41	0.0	-17.35	323.93	4.31	-13.04
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904803	0	35	0.0	-11.86	283.49	4.93	-6.93
CC1CCCN(C(=O)CC2CCCC2)S1(=O)=O	REAL250004904804	0	38	0.0	-9.54	286.97	4.83	-4.71
CC1CCCN(C(=O)CC2=CSC=C2)S1(=O)=O	REAL250004904805	0	32	0.0	-11.14	273.79	4.14	-7.00
CC1CCCN(C(=O)C2=CC=CC(CC#N)=C2)S1(=O)=O	REAL250004904806	0	36	0.0	-18.00	304.81	5.47	-12.53
CCCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904807	0	40	0.0	-9.62	309.79	5.33	-4.29
CCOC(=O)NCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904808	0	39	0.0	-14.44	317.29	0.86	-13.58
CC(=O)NCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904809	0	35	0.0	-16.77	284.30	0.54	-16.23
CC1CCCN(C(=O)CC2CCCO2)S1(=O)=O	REAL250004904810	0	36	0.0	-12.12	279.87	3.22	-8.90
COCCSCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904811	0	36	0.0	-11.70	302.00	2.66	-9.04
CCOC1CC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904812	0	36	0.0	-12.19	287.60	4.13	-8.06
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004904813	0	32	0.0	-18.07	264.30	4.12	-13.95
C=CCSCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904814	0	33	0.0	-11.72	281.13	4.14	-7.58
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)OC=C1	REAL250004904815	0	32	0.0	-18.43	260.40	3.90	-14.53
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)N1C	REAL250004904816	0	36	0.0	-13.67	282.30	4.28	-9.39
COCC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004904817	0	36	0.0	-17.83	297.96	3.18	-14.65
CC1CCCN(C(=O)C2=CC=C3OCCC3=C2)S1(=O)=O	REAL250004904818	0	37	0.0	-18.73	298.99	4.96	-13.77
CC1CCCN(C(=O)C2=NNC(C3CC3)=C2)S1(=O)=O	REAL250004904819	0	36	0.0	-18.30	294.86	4.20	-14.10
CC1CCCN(C(=O)C2=CC(C3CC3)=NN2)S1(=O)=O	REAL250004904819	1	36	0.0	-17.60	293.61	3.93	-13.67
CC(CC(=O)N1CCCC(C)S1(=O)=O)CC(C)(C)C	REAL250004904820	0	46	0.0	-9.27	331.02	5.81	-3.46
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=C(C)N1C	REAL250004904821	0	39	0.0	-15.52	308.54	4.94	-10.58
CC1CCCN(C(=O)CCC2=CC=CO2)S1(=O)=O	REAL250004904822	0	35	0.0	-11.77	285.96	4.12	-7.65
CC1CCCN(C(=O)CCC2=CC=CS2)S1(=O)=O	REAL250004904823	0	35	0.0	-10.48	295.44	5.09	-5.39
CSC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904824	0	36	0.0	-18.89	302.09	6.06	-12.83
CC1CCCN(C(=O)COCC2=CC=CC=C2)S1(=O)=O	REAL250004904825	0	39	0.0	-13.83	318.29	5.61	-8.22
CC1CCCN(C(=O)COC2CCCC2)S1(=O)=O	REAL250004904826	0	39	0.0	-12.33	303.06	4.63	-7.70
CCC(=O)NC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904827	0	38	0.0	-18.03	301.49	2.05	-15.98
CC1CCCN(C(=O)CCN2C=CC=N2)S1(=O)=O	REAL250004904828	0	35	0.0	-13.35	286.20	3.17	-10.18
CC1CCCN(C(=O)CN(C)S(C)(=O)=O)S1(=O)=O	REAL250004904829	0	36	0.0	-19.02	301.54	-0.39	-19.41
CC(=O)N(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904830	0	35	0.0	-19.19	280.79	2.15	-17.04
CC(C)SCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904831	0	35	0.0	-11.58	286.60	4.21	-7.37
CCCCSCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904832	0	38	0.0	-11.40	311.32	5.16	-6.24
CC1CCCN(C(=O)C2=CC(F)=CC=C2F)S1(=O)=O	REAL250004904833	0	32	0.0	-12.34	274.88	4.40	-7.94
CC1=CC(OCC(=O)N2CCCC(C)S2(=O)=O)=NO1	REAL250004904834	0	35	0.0	-16.42	292.56	2.06	-14.36
CC1CCCN(C(=O)CCN2C=CC=CC2=O)S1(=O)=O	REAL250004904835	0	38	0.0	-18.33	309.02	4.26	-14.07
CC1CCCN(C(=O)CCCCNC(N)=O)S1(=O)=O	REAL250004904836	0	40	0.0	-17.71	320.53	-0.67	-18.38
CSCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904837	0	32	0.0	-10.56	268.53	3.46	-7.10
CC1CCCN(C(=O)CSC(C)(C)C)S1(=O)=O	REAL250004904838	0	38	0.0	-11.59	303.19	4.69	-6.90
CC1=NOC(C)=C1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904839	0	37	0.0	-13.92	300.91	3.96	-9.96
CC1CCCN(C(=O)C2=C3NN=CC3=CC=C2)S1(=O)=O	REAL250004904840	0	35	0.0	-14.33	289.24	3.00	-11.33
CC1CCCN(C(=O)C2=CC=CC3=CNN=C32)S1(=O)=O	REAL250004904840	1	35	0.0	-28.18	291.41	3.93	-24.25
CC1CCCN(C(=O)C2CC2(Cl)Cl)S1(=O)=O	REAL250004904841	0	29	0.0	-20.91	266.22	4.74	-16.17
CCC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)S1	REAL250004904842	0	35	0.0	-17.90	294.19	5.60	-12.30
CCN1C(C)=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1C	REAL250004904843	0	42	0.0	-20.67	328.65	6.54	-14.13
CC1CCCN(C(=O)C2=CC=CC([N+](=O)[O-])=C2)S1(=O)=O	REAL250004904844	0	34	0.0	-22.50	292.53	5.82	-16.68
CCCCCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904845	0	46	0.0	-9.66	352.79	6.89	-2.77
COC1=CC=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904846	0	36	0.0	-21.43	292.95	4.54	-16.89
CCCCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904847	0	43	0.0	-9.60	331.29	6.11	-3.49
COC(C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004904848	0	39	0.0	-24.30	312.02	5.44	-18.86
CC1CCCN(C(=O)CCCC2=CC=CC=C2)S1(=O)=O	REAL250004904849	0	41	0.0	-11.29	326.71	6.78	-4.51
CC(C)C1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NN1	REAL250004904850	0	38	0.0	-18.27	303.44	4.00	-14.27
CC(C)C1=NNC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904850	1	38	0.0	-17.45	302.12	3.77	-13.68
CC1CCCN(C(=O)C2=CN3C=CC=CC3=N2)S1(=O)=O	REAL250004904851	0	35	0.0	-20.16	288.53	6.38	-13.78
CCCSCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904852	0	35	0.0	-11.42	289.82	4.38	-7.04
CC(=CC(=O)N1CCCC(C)S1(=O)=O)C1CC1	REAL250004904853	0	36	0.0	-10.56	281.58	4.74	-5.82
CC1CCCN(C(=O)C2=CNC(C(N)=O)=C2)S1(=O)=O	REAL250004904854	0	34	0.0	-31.26	282.81	-0.40	-31.66
CC1CCCN(C(=O)C2=CC=CC3=C2OCO3)S1(=O)=O	REAL250004904855	0	35	0.0	-22.89	289.18	3.78	-19.11
CC1CCCN(C(=O)C=C(C2CC2)C2CC2)S1(=O)=O	REAL250004904856	0	40	0.0	-17.70	309.78	6.89	-10.81
CC(=CC(=O)N1CCCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004904857	0	39	0.0	-11.32	313.32	6.22	-5.10
CC1CCCN(C(=O)C=C2CCCC2)S1(=O)=O	REAL250004904858	0	36	0.0	-18.83	280.27	5.51	-13.32
CCOC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904859	0	39	0.0	-12.78	313.90	4.53	-8.25
CC1CCCN(C(=O)CCC2=CN(C)N=C2)S1(=O)=O	REAL250004904860	0	38	0.0	-14.76	308.00	3.78	-10.98
CC1CCCN(C(=O)C2=C(Cl)N=CS2)S1(=O)=O	REAL250004904861	0	28	0.0	-22.33	258.08	2.50	-19.83
CC1CCCN(C(=O)CCC2=NC=CS2)S1(=O)=O	REAL250004904862	0	34	0.0	-11.71	289.97	3.11	-8.60
CC(C)CCSCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904863	0	41	0.0	-11.20	328.89	5.67	-5.53
CCOC(CC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904864	0	38	0.0	-12.30	288.81	3.87	-8.43
CC(C)COC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904865	0	41	0.0	-22.54	318.29	4.94	-17.60
CCCC(C)=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904866	0	38	0.0	-17.46	297.41	5.72	-11.74
CC1=CC=C(CC(=O)N2CCCC(C)S2(=O)=O)S1	REAL250004904867	0	35	0.0	-11.45	295.89	5.10	-6.35
CCC1=C(C(=O)N2CCCC(C)S2(=O)=O)SC=C1	REAL250004904868	0	35	0.0	-18.05	287.53	5.26	-12.79
CC1CCCN(C(=O)CS(C)(=O)=O)S1(=O)=O	REAL250004904869	0	31	0.0	-21.13	265.33	-0.75	-21.88
CC(OCC1CC1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904870	0	39	0.0	-11.90	304.34	4.78	-7.12
CC(CC(=O)N1CCCC(C)S1(=O)=O)C1CC1	REAL250004904871	0	38	0.0	-9.49	291.68	5.04	-4.45
CC1CCCCC1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904872	0	44	0.0	-9.29	320.63	5.95	-3.34
CC1CCCN(C(=O)CC(C2CC2)C2CC2)S1(=O)=O	REAL250004904873	0	42	0.0	-8.99	322.22	6.48	-2.51
CCC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)S1	REAL250004904874	0	34	0.0	-19.77	287.32	3.62	-16.15
C=CCCOCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904875	0	36	0.0	-12.22	292.68	3.94	-8.28
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C(=O)N1	REAL250004904876	0	35	0.0	-23.44	282.76	3.27	-20.17
COCCOCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904877	0	39	0.0	-13.06	312.95	1.52	-11.54
CC1CCCN(C(=O)C2CNC(=O)C2)S1(=O)=O	REAL250004904878	0	33	0.0	-14.44	260.12	-0.13	-14.57
CC(C)CCOCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904879	0	41	0.0	-12.10	318.94	4.67	-7.43
COCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904880	0	38	0.0	-10.78	300.46	2.84	-7.94
C=CCCOC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904881	0	39	0.0	-22.52	310.99	4.81	-17.71
CC1CCCN(C(=O)C2=CC=C3COCC3=C2)S1(=O)=O	REAL250004904882	0	37	0.0	-19.97	297.94	4.34	-15.63
CC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)S1	REAL250004904883	0	31	0.0	-20.18	265.84	2.87	-17.31
CC1CCCN(C(=O)C=CC2=CSC=N2)S1(=O)=O	REAL250004904884	0	32	0.0	-19.55	281.32	3.70	-15.85
CC1CCCN(C(=O)C2=CC=NN2C)S1(=O)=O	REAL250004904885	0	32	0.0	-12.20	257.97	2.16	-10.04
CC1CCCN(C(=O)C2=CC=C(C(N)=O)N=C2)S1(=O)=O	REAL250004904886	0	35	0.0	-19.85	293.16	0.02	-19.83
CC1CCCN(C(=O)CC2=CN(C)N=C2)S1(=O)=O	REAL250004904887	0	35	0.0	-15.45	286.59	2.98	-12.47
CCN1N=C(C)C=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904888	0	38	0.0	-12.48	302.21	3.57	-8.91
CC1=CC=CC(CC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904889	0	38	0.0	-11.89	305.18	5.85	-6.04
CC1CCCN(C(=O)C2CCCCCC2)S1(=O)=O	REAL250004904890	0	41	0.0	-19.01	298.35	5.81	-13.20
CC1CCCN(C(=O)C2=CC=CC(F)=C2F)S1(=O)=O	REAL250004904891	0	32	0.0	-13.05	274.75	4.39	-8.66
CC1CCCC(CC(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004904892	0	44	0.0	-9.35	324.49	6.08	-3.27
CCCC(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904893	0	40	0.0	-9.42	301.75	4.99	-4.43
CCSC(C(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004904894	0	41	0.0	-21.65	312.43	5.65	-16.00
CC(C)CC(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904895	0	43	0.0	-9.30	318.90	5.50	-3.80
CC1=CC=C(F)C(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904896	0	35	0.0	-21.19	290.10	5.80	-15.39
CC1CCCN(C(=O)CCN2CCCC2=O)S1(=O)=O	REAL250004904897	0	39	0.0	-18.62	309.86	3.27	-15.35
CC1=CC=C(C)C(CC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904898	0	41	0.0	-11.86	321.96	6.35	-5.51
CC1CCCN(C(=O)C2CCCOC2)S1(=O)=O	REAL250004904899	0	36	0.0	-17.92	277.46	3.05	-14.87
CC1CCCN(C(=O)C2=CSC=N2)S1(=O)=O	REAL250004904900	0	28	0.0	-18.78	245.76	2.90	-15.88
CC1CCCN(C(=O)CC2CC3CCC2C3)S1(=O)=O	REAL250004904901	0	42	0.0	-9.63	308.71	5.79	-3.84
CC1CCCN(C(=O)CCCN2C=CC=N2)S1(=O)=O	REAL250004904902	0	38	0.0	-15.82	307.67	3.96	-11.86
CCOCCOC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904903	0	42	0.0	-25.21	332.17	3.68	-21.53
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)N=CO1	REAL250004904904	0	31	0.0	-17.75	256.63	1.70	-16.05
CC1=CC=C(C(C)C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004904905	0	41	0.0	-21.46	320.64	6.94	-14.52
CC1CCCN(C(=O)C2=CC=CN(C)C2=O)S1(=O)=O	REAL250004904906	0	35	0.0	-25.02	281.52	4.50	-20.52
CC1CCCN(C(=O)C2CCC3=CC=CC=C32)S1(=O)=O	REAL250004904907	0	39	0.0	-11.38	301.69	6.22	-5.16
COC(=O)NCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904908	0	36	0.0	-14.62	295.43	-0.07	-14.69
CC1=CC=CC=C1CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904909	0	41	0.0	-11.03	320.58	6.47	-4.56
COC(=O)NCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904910	0	39	0.0	-14.22	316.93	0.75	-13.47
CC1CCCN(C(=O)CC2=CCCCC2)S1(=O)=O	REAL250004904911	0	39	0.0	-10.42	299.66	5.42	-5.00
CC1CCCN(C(=O)CCCC(C)(C)C)S1(=O)=O	REAL250004904912	0	43	0.0	-9.56	322.03	5.46	-4.10
CCC(CC(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004904913	0	43	0.0	-9.24	312.00	5.21	-4.03
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CC=C1F	REAL250004904914	0	35	0.0	-17.07	289.68	5.79	-11.28
CC1CCCN(C(=O)COCC2CCCO2)S1(=O)=O	REAL250004904915	0	40	0.0	-15.87	315.42	3.04	-12.83
CC1CCCN(C(=O)C2=COC3=CC=CC=C23)S1(=O)=O	REAL250004904916	0	35	0.0	-21.63	290.19	5.56	-16.07
CC1CCCN(C(=O)C2COC3=CC=CC=C32)S1(=O)=O	REAL250004904917	0	37	0.0	-13.36	292.59	4.20	-9.16
CC1CCCN(C(=O)C=CC2CCOCC2)S1(=O)=O	REAL250004904918	0	40	0.0	-21.20	313.06	4.51	-16.69
CC1CCCN(C(=O)CCCS(C)(=O)=O)S1(=O)=O	REAL250004904919	0	37	0.0	-21.57	308.93	0.54	-21.03
CC1=NN(C)C=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904920	0	35	0.0	-22.18	285.65	3.38	-18.80
CSC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004904921	0	33	0.0	-17.22	286.08	4.55	-12.67
CC(CC1=CC=CC=C1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904922	0	41	0.0	-18.82	322.59	7.11	-11.71
CCN1C=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004904923	0	35	0.0	-19.45	284.96	3.65	-15.80
COC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004904924	0	34	0.0	-13.23	283.87	-1.15	-14.38
CC1CCCN(C(=O)C2=CN3C=NN=C3C=C2)S1(=O)=O	REAL250004904925	0	34	0.0	-17.64	284.36	5.55	-12.09
CC1CCCN(C(=O)CC2CCOCC2)S1(=O)=O	REAL250004904926	0	39	0.0	-10.45	294.70	3.08	-7.37
CC1CCCN(C(=O)CCC2=CSC=N2)S1(=O)=O	REAL250004904927	0	34	0.0	-12.32	289.51	3.03	-9.29
CC(C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CC=C1F	REAL250004904928	0	38	0.0	-11.33	299.31	5.65	-5.68
CCNC(=O)CCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904929	0	41	0.0	-17.54	326.40	2.16	-15.38
COC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C(C)=C1	REAL250004904930	0	39	0.0	-12.40	310.06	4.11	-8.29
CC1CCCN(C(=O)C2CC3=CC=CC=C32)S1(=O)=O	REAL250004904931	0	36	0.0	-11.60	283.07	5.86	-5.74
CC1CCCC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004904932	0	41	0.0	-19.58	297.97	5.65	-13.93
CC1=NN(C)C=C1CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904933	0	41	0.0	-15.14	328.73	4.34	-10.80
CC1CCCN(C(=O)COC2CCOCC2)S1(=O)=O	REAL250004904934	0	40	0.0	-13.41	311.47	2.84	-10.57
CCCCC(CC)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904935	0	46	0.0	-9.34	337.37	6.29	-3.05
CC1CCCN(C(=O)C2CCSCC2)S1(=O)=O	REAL250004904936	0	36	0.0	-20.15	286.92	5.10	-15.05
CC(C)N1C=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004904937	0	38	0.0	-19.67	303.80	4.76	-14.91
CC1CCC(CC(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004904938	0	44	0.0	-9.29	324.46	6.08	-3.21
CC(CC1CCCC1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904939	0	44	0.0	-9.12	320.40	6.01	-3.11
CC1CCCN(C(=O)CCC2CCCCO2)S1(=O)=O	REAL250004904940	0	42	0.0	-10.61	319.78	4.12	-6.49
CC(OC1CCCC1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904941	0	42	0.0	-11.64	314.19	5.11	-6.53
CC1CCCN(C(=O)C2CC3CCC2O3)S1(=O)=O	REAL250004904942	0	37	0.0	-10.44	273.47	2.55	-7.89
CC(C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CC(F)=C1	REAL250004904943	0	38	0.0	-20.21	305.65	6.34	-13.87
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)N=NN1C	REAL250004904944	0	34	0.0	-17.68	275.85	2.37	-15.31
CC(C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CS1	REAL250004904945	0	35	0.0	-21.63	291.19	5.48	-16.15
CC1CCCN(C(=O)CCC(C)(C)C)S1(=O)=O	REAL250004904946	0	40	0.0	-9.60	300.53	4.68	-4.92
CC1CCCN(C(=O)C2=CC3=C(C=CO3)S2)S1(=O)=O	REAL250004904947	0	32	0.0	-20.45	276.61	4.28	-16.17
CC1=CC=CC(C(C)C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904948	0	41	0.0	-21.34	320.65	6.93	-14.41
CC(C(=O)N1CCCC(C)S1(=O)=O)C1=CSC=C1	REAL250004904949	0	35	0.0	-21.00	290.33	5.31	-15.69
CCOC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CC=N1	REAL250004904950	0	38	0.0	-17.25	310.35	2.70	-14.55
CCCCSCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904951	0	41	0.0	-10.20	332.99	5.92	-4.28
CC1CCCN(C(=O)C=CC2CCCCC2)S1(=O)=O	REAL250004904952	0	42	0.0	-19.12	322.11	6.90	-12.22
CSCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904953	0	38	0.0	-10.65	311.53	5.01	-5.64
CC1CCCN(C(=O)CC2CCOC2)S1(=O)=O	REAL250004904954	0	36	0.0	-10.78	278.17	2.27	-8.51
CC1CCC(C(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004904955	0	41	0.0	-8.73	294.71	5.26	-3.47
CC1CCCN(C(=O)C2=C3C=CC=CN3N=C2)S1(=O)=O	REAL250004904956	0	35	0.0	-22.50	290.00	4.84	-17.66
CC1CCCN(C(=O)C2CCCCCCC2)S1(=O)=O	REAL250004904957	0	44	0.0	-8.45	294.78	5.42	-3.03
CC(C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CO1	REAL250004904958	0	35	0.0	-24.35	283.49	4.95	-19.40
CC1=CC(F)=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904959	0	35	0.0	-12.74	290.37	5.04	-7.70
CC1CCC(CCC(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004904960	0	42	0.0	-11.97	322.91	4.08	-7.89
CCC(C)(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904961	0	40	0.0	-8.90	291.22	4.58	-4.32
CCCCCCC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004904962	0	46	0.0	-19.06	348.78	7.23	-11.83
CC1CCCN(C(=O)CCC2CCOCC2)S1(=O)=O	REAL250004904963	0	42	0.0	-10.71	317.13	3.79	-6.92
CC1=CC=C(C(C)C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004904964	0	38	0.0	-25.05	305.06	5.77	-19.28
CC1CCCN(C(=O)CCCC2CCCC2)S1(=O)=O	REAL250004904965	0	44	0.0	-9.55	331.91	6.39	-3.16
CC1CCCN(C(=O)C2=NN(C)C(C3CC3)=C2)S1(=O)=O	REAL250004904966	0	39	0.0	-20.34	314.09	5.39	-14.95
CCCCCC(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904967	0	46	0.0	-9.27	344.75	6.55	-2.72
CC(C(=O)N1CCCC(C)S1(=O)=O)C1CCCC1	REAL250004904968	0	41	0.0	-9.15	300.08	5.31	-3.84
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C(F)=C1	REAL250004904969	0	35	0.0	-21.34	290.10	5.81	-15.53
CC1=CSC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904970	0	32	0.0	-18.05	273.02	4.73	-13.32
CC1CCCN(C(=O)C2=CC=C(C#N)S2)S1(=O)=O	REAL250004904971	0	30	0.0	-18.46	272.53	4.60	-13.86
CC1=CC(C)=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004904972	0	35	0.0	-17.88	282.32	4.72	-13.16
CC1CCCN(C(=O)CCC2CCC2)S1(=O)=O	REAL250004904973	0	38	0.0	-9.74	293.54	5.07	-4.67
C=CCOCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904974	0	39	0.0	-11.45	313.73	3.60	-7.85
CC1CCCN(C(=O)C2CC2C2CCCCC2)S1(=O)=O	REAL250004904975	0	45	0.0	-9.89	331.26	6.82	-3.07
CC1CCCN(C(=O)CCC(F)(F)F)S1(=O)=O	REAL250004904976	0	31	0.0	-10.01	263.43	3.37	-6.64
CC1CCCN(C(=O)CC2CCCCCC2)S1(=O)=O	REAL250004904977	0	44	0.0	-9.28	315.36	5.86	-3.42
CC(C(=O)N1CCCC(C)S1(=O)=O)C1=CN(C)N=C1	REAL250004904978	0	38	0.0	-26.83	304.11	4.08	-22.75
CC1CCCN(C(=O)CCC2=COC=C2)S1(=O)=O	REAL250004904979	0	35	0.0	-12.35	285.95	3.96	-8.39
CC1CCCN(C(=O)CCC2CCCOC2)S1(=O)=O	REAL250004904980	0	42	0.0	-10.68	316.98	3.78	-6.90
CC1=CC=CN=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904981	0	34	0.0	-17.02	277.87	3.13	-13.89
CC1CCCN(C(=O)C2C(C)(C)C2(C)C)S1(=O)=O	REAL250004904982	0	41	0.0	-8.94	306.02	5.02	-3.92
CC1CCCN(C(=O)CCC2CCOC2)S1(=O)=O	REAL250004904983	0	39	0.0	-10.75	299.37	2.98	-7.77
CC1CCCN(C(=O)C2=CC(C#N)=CS2)S1(=O)=O	REAL250004904984	0	30	0.0	-21.74	271.89	4.40	-17.34
CC(C)C1=NN(C)C(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904985	0	41	0.0	-14.40	325.90	3.93	-10.47
CC(C)C1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NN1C	REAL250004904986	0	41	0.0	-20.22	323.22	5.13	-15.09
COC1=CSC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004904987	0	33	0.0	-19.27	281.34	3.34	-15.93
CC(C)CCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004904988	0	46	0.0	-9.60	348.85	6.62	-2.98
CC1=CC=C(CCC(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004904989	0	38	0.0	-12.12	307.88	4.95	-7.17
COC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004904990	0	35	0.0	-15.19	290.17	1.63	-13.56
CC1CCCN(C(=O)COC2CCOC2)S1(=O)=O	REAL250004904991	0	37	0.0	-14.52	293.83	2.02	-12.50
CC1CCCN(C(=O)C2CC23CCCC3)S1(=O)=O	REAL250004904992	0	39	0.0	-18.82	298.48	6.16	-12.66
CC1CCCN(C(=O)C2CC(F)(F)C2)S1(=O)=O	REAL250004904993	0	32	0.0	-10.25	260.28	3.76	-6.49
CC1CCCN(C(=O)C2=CN(C)C=C2)S1(=O)=O	REAL250004904994	0	33	0.0	-20.85	268.15	4.71	-16.14
CC1CCCN(C(=O)CC2CCCCO2)S1(=O)=O	REAL250004904995	0	39	0.0	-11.03	297.90	4.10	-6.93
COCC(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004904996	0	38	0.0	-10.75	294.96	2.68	-8.07
CC(C)N1N=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004904997	0	38	0.0	-14.09	305.24	3.60	-10.49
CC1CCCN(C(=O)C2CCC(C)(C)CC2)S1(=O)=O	REAL250004904998	0	44	0.0	-18.87	320.59	6.33	-12.54
CC1CCCN(C(=O)C2CCNC(=O)C2)S1(=O)=O	REAL250004904999	0	36	0.0	-22.09	284.13	1.46	-20.63
CC1=NOC(CCC(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905000	0	36	0.0	-12.98	296.78	1.60	-11.38
CCC1(C)CC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905001	0	38	0.0	-9.64	288.00	4.73	-4.91
CC1CCCN(C(=O)C2CC23CCC3)S1(=O)=O	REAL250004905002	0	36	0.0	-19.09	283.36	5.65	-13.44
CC(C)C1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905003	0	40	0.0	-17.59	315.79	5.89	-11.70
CCC(CC)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905004	0	40	0.0	-9.39	298.21	4.84	-4.55
CCC(=CC(=O)N1CCCC(C)S1(=O)=O)CC	REAL250004905005	0	38	0.0	-17.20	293.67	5.55	-11.65
CC1=CN=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905006	0	34	0.0	-12.25	278.83	3.20	-9.05
CC1CCC(CC(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905007	0	41	0.0	-9.44	307.55	5.46	-3.98
CC1CCC(=CC(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905008	0	39	0.0	-18.34	300.29	6.12	-12.22
CC1CCCN(C(=O)C2CCSC2)S1(=O)=O	REAL250004905009	0	33	0.0	-10.38	263.67	3.79	-6.59
CC1CCCN(C(=O)CCC2=NN=CN2)S1(=O)=O	REAL250004905010	0	34	0.0	-17.51	279.21	3.41	-14.10
CC1CCCN(C(=O)CCC2=NNC=N2)S1(=O)=O	REAL250004905010	1	34	0.0	-16.42	279.82	3.03	-13.39
CC1CCCN(C(=O)CC2CCSCC2)S1(=O)=O	REAL250004905011	0	39	0.0	-10.05	303.51	5.15	-4.90
CCOC(CC(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004905012	0	44	0.0	-10.98	330.69	4.92	-6.06
CC1=C(C)OC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905013	0	35	0.0	-18.27	283.92	4.74	-13.53
COC(=O)CC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905014	0	37	0.0	-17.48	296.82	4.20	-13.28
C=CCC(CC=C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905015	0	39	0.0	-9.74	302.07	5.23	-4.51
CC1CCCN(C(=O)C2=CC=C(C3CC3)S2)S1(=O)=O	REAL250004905016	0	36	0.0	-17.93	302.51	6.33	-11.60
CCC1CCC(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905017	0	39	0.0	-12.36	297.89	4.39	-7.97
CC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1F	REAL250004905018	0	35	0.0	-13.24	288.77	4.98	-8.26
CCN1N=CC=C1C=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905019	0	39	0.0	-13.10	318.45	4.05	-9.05
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)N=C1	REAL250004905020	0	34	0.0	-19.00	277.54	4.69	-14.31
CC1=CC=C(CC(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905021	0	35	0.0	-13.98	286.48	4.15	-9.83
CCCC(C(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004905022	0	43	0.0	-9.03	309.79	5.51	-3.52
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CC(C)=C1F	REAL250004905023	0	38	0.0	-10.97	309.05	5.59	-5.38
CC(C)N1C=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905024	0	39	0.0	-13.50	308.79	5.22	-8.28
COC1=NC=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905025	0	35	0.0	-21.89	290.90	1.95	-19.94
CCOC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905026	0	38	0.0	-13.05	311.39	1.86	-11.19
CC1CCCN(C(=O)CN(C)C(=O)C2CC2)S1(=O)=O	REAL250004905027	0	39	0.0	-19.11	312.40	3.73	-15.38
CC1CCCN(C(=O)CC2(C)CCCCC2)S1(=O)=O	REAL250004905028	0	44	0.0	-8.77	311.59	5.72	-3.05
CC(C(=O)N1CCCC(C)S1(=O)=O)C1CCOCC1	REAL250004905029	0	42	0.0	-10.16	306.85	3.48	-6.68
CC1CCCN(C(=O)CC2=CC=CO2)S1(=O)=O	REAL250004905030	0	32	0.0	-12.88	264.53	3.32	-9.56
CC1CCCN(C(=O)C2CSCCS2)S1(=O)=O	REAL250004905031	0	34	0.0	-18.29	288.70	5.04	-13.25
CSC(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905032	0	35	0.0	-10.45	284.35	4.02	-6.43
CCCN1C=C(C(=O)N2CCCC(C)S2(=O)=O)N=N1	REAL250004905033	0	37	0.0	-17.18	302.21	3.57	-13.61
CC1=CC(F)=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905034	0	35	0.0	-10.77	287.05	4.87	-5.90
CCC(SC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905035	0	35	0.0	-22.04	281.77	4.50	-17.54
CC1CCCN(C(=O)COC2(C)CCC2)S1(=O)=O	REAL250004905036	0	39	0.0	-12.63	300.95	4.37	-8.26
CC1CCCN(C(=O)C2CCCCO2)S1(=O)=O	REAL250004905037	0	36	0.0	-23.25	275.96	3.78	-19.47
CC1CCCN(C(=O)C2=CC=C(C(N)=O)O2)S1(=O)=O	REAL250004905038	0	33	0.0	-19.93	281.02	0.17	-19.76
CC(C)C1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905039	0	40	0.0	-17.43	319.40	5.17	-12.26
CCC(C)OCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905040	0	38	0.0	-12.27	299.41	4.12	-8.15
CC1CCCN(C(=O)C2=C3CCCCN3N=C2)S1(=O)=O	REAL250004905041	0	39	0.0	-19.70	307.17	4.47	-15.23
CC1=NC(C(=O)N2CCCC(C)S2(=O)=O)=C(C)S1	REAL250004905042	0	34	0.0	-17.34	284.61	4.25	-13.09
CCC1=C(C(=O)N2CCCC(C)S2(=O)=O)SC=N1	REAL250004905043	0	34	0.0	-18.76	286.78	3.52	-15.24
CC(=O)C1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905044	0	37	0.0	-21.70	305.51	5.56	-16.14
CC(=O)C1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004905045	0	37	0.0	-23.47	304.74	5.54	-17.93
CC1=CC=NC=C1C=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905046	0	38	0.0	-20.54	307.66	5.27	-15.27
CC1CCCN(C(=O)C2=CC=NC(C3CC3)=C2)S1(=O)=O	REAL250004905047	0	38	0.0	-18.53	306.05	5.31	-13.22
CC1CCCN(C(=O)C2CCCCS2)S1(=O)=O	REAL250004905048	0	36	0.0	-18.69	287.92	5.28	-13.41
CC1CCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905049	0	38	0.0	-9.40	282.64	4.69	-4.71
CCC(C)CCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905050	0	46	0.0	-9.61	345.59	6.49	-3.12
COCCCOCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905051	0	39	0.0	-13.94	313.54	2.45	-11.49
CCCCCC(CC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905052	0	46	0.0	-9.54	338.01	6.30	-3.24
CC1CCCN(C(=O)C2=CC=CC(Cl)=N2)S1(=O)=O	REAL250004905053	0	31	0.0	-16.74	272.56	4.49	-12.25
CC1CC(C(=O)N2CCCC(C)S2(=O)=O)CCC1=O	REAL250004905054	0	40	0.0	-24.74	305.95	5.00	-19.74
CC1CCCN(C(=O)C2=NN(C(F)F)C=C2)S1(=O)=O	REAL250004905055	0	32	0.0	-20.42	276.23	3.56	-16.86
CC1CCCN(C(=O)COC(C)(C)C)S1(=O)=O	REAL250004905056	0	38	0.0	-12.45	292.68	3.70	-8.75
CC1CCCN(C(=O)C(F)CC2=CC=CC=C2)S1(=O)=O	REAL250004905057	0	38	0.0	-17.90	312.57	6.81	-11.09
COCCCC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905058	0	41	0.0	-19.37	317.95	3.96	-15.41
CC1CCCN(C(=O)CN(C)C2=CC=CC=C2)S1(=O)=O	REAL250004905059	0	40	0.0	-12.35	314.36	5.35	-7.00
CCCC(CCC)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905060	0	46	0.0	-9.27	341.19	6.38	-2.89
CC1CCCN(C(=O)CCCC(F)(F)F)S1(=O)=O	REAL250004905061	0	34	0.0	-11.24	284.93	4.15	-7.09
CCCC(=CC(=O)N1CCCC(C)S1(=O)=O)CCC	REAL250004905062	0	44	0.0	-16.85	336.67	7.10	-9.75
CC1CC(=O)CCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905063	0	40	0.0	-12.27	298.12	4.20	-8.07
CC1CCCN(C(=O)C=C2CCSCC2)S1(=O)=O	REAL250004905064	0	37	0.0	-19.27	295.97	5.68	-13.59
CSC(C)CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905065	0	38	0.0	-11.56	306.27	4.76	-6.80
C#CCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905066	0	36	0.0	-10.95	294.07	5.07	-5.88
CC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)C(C)=N1	REAL250004905067	0	36	0.0	-13.08	292.65	2.67	-10.41
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)OC=N1	REAL250004905068	0	31	0.0	-18.83	255.07	0.56	-18.27
CC1=NC(C)=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905069	0	34	0.0	-18.12	277.07	1.30	-16.82
CC1=CC=CC(C)=C1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905070	0	41	0.0	-12.13	317.91	6.22	-5.91
CCC1=NN(C)C=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905071	0	38	0.0	-20.94	308.96	4.19	-16.75
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=NN1C(C)C	REAL250004905072	0	41	0.0	-19.43	325.36	4.82	-14.61
COCC(=O)N(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905073	0	39	0.0	-18.41	314.41	2.38	-16.03
CC1CCCN(C(=O)CCC2=CC=CN=C2)S1(=O)=O	REAL250004905074	0	37	0.0	-12.83	300.05	4.22	-8.61
CC1CCCN(C(=O)C2CCCC(C)(C)C2)S1(=O)=O	REAL250004905075	0	44	0.0	-9.20	314.00	5.52	-3.68
CC1CCCN(C(=O)C2=CC3=CN=CN3C=C2)S1(=O)=O	REAL250004905076	0	35	0.0	-16.90	290.38	5.75	-11.15
CC1CCCN(C(=O)C2=CC3=C[NH+]=CN3C=C2)S1(=O)=O	REAL250004905076	1	36	1.0	-40.96	293.77	6.25	-34.71
COC(=O)N[C@@H](C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905077	0	36	0.0	-12.66	288.29	0.08	-12.58
CC1CCCN(C(=O)CCC2=CC=NC=C2)S1(=O)=O	REAL250004905078	0	37	0.0	-12.33	300.06	4.23	-8.10
C#CCOCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905079	0	34	0.0	-12.45	285.11	2.80	-9.65
C=C(C)C(CC(=O)N1CCCC(C)S1(=O)=O)OCC	REAL250004905080	0	42	0.0	-10.40	331.71	4.95	-5.45
CCC(CC)C(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905081	0	43	0.0	-9.79	308.13	5.22	-4.57
CC1=C(CCC(=O)N2CCCC(C)S2(=O)=O)C=NN1C	REAL250004905082	0	41	0.0	-14.21	325.49	4.20	-10.01
CC1CC(C(=O)N2CCCC(C)S2(=O)=O)CCO1	REAL250004905083	0	39	0.0	-20.54	290.18	3.46	-17.08
CC1CCC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905084	0	38	0.0	-9.30	283.02	4.71	-4.59
CC1=C(C=CC(=O)N2CCCC(C)S2(=O)=O)C=NN1C	REAL250004905085	0	39	0.0	-22.71	316.71	4.78	-17.93
CCC1=CC=C(C=CC(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905086	0	39	0.0	-18.89	320.93	6.30	-12.59
CC1CCCN(C(=O)C2=CC=NC(N(C)C)=C2)S1(=O)=O	REAL250004905087	0	39	0.0	-19.33	311.37	4.89	-14.44
CC1CCCN(C(=O)C2=CC=C3N=CNC3=N2)S1(=O)=O	REAL250004905088	0	34	0.0	-21.05	281.23	4.75	-16.30
CC1CCCN(C(=O)C2=CC=C3N=CN=C3N2)S1(=O)=O	REAL250004905088	1	34	0.0	-22.96	284.22	3.98	-18.98
CC1CCCN(C(=O)C2=CC3=NNN=C3N=C2)S1(=O)=O	REAL250004905089	0	33	0.0	-20.70	279.91	1.75	-18.95
CC1CCCN(C(=O)C2=CN=CN=C2)S1(=O)=O	REAL250004905090	0	30	0.0	-12.00	251.75	2.19	-9.81
CC1CCCN(C(=O)C2=CC=C(N(C)C)C=N2)S1(=O)=O	REAL250004905091	0	39	0.0	-18.91	308.22	4.49	-14.42
CC1=NC(C)=C(C(=O)N2CCCC(C)S2(=O)=O)N=C1C	REAL250004905092	0	39	0.0	-17.67	310.85	2.35	-15.32
CC1CCCN(C(=O)C2CC23CCOC3)S1(=O)=O	REAL250004905093	0	37	0.0	-10.54	287.45	2.89	-7.65
CC1CCCN(C(=O)C2=CCOCC2)S1(=O)=O	REAL250004905094	0	34	0.0	-11.74	269.61	2.11	-9.63
CCC1=CC=C(CC(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004905095	0	41	0.0	-11.60	326.70	6.63	-4.97
CC#CCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905096	0	36	0.0	-12.08	294.40	5.24	-6.84
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)OC(C2CC2)=N1	REAL250004905097	0	38	0.0	-17.22	308.54	3.02	-14.20
CC(CCC(C)(C)C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905098	0	46	0.0	-18.93	339.51	6.58	-12.35
CC1CCCN(C(=O)C2C=CCCC2)S1(=O)=O	REAL250004905099	0	36	0.0	-10.58	270.90	4.56	-6.02
CC1CCCN(C(=O)C2=COC(C(N)=O)=C2)S1(=O)=O	REAL250004905100	0	33	0.0	-26.22	280.12	-0.04	-26.26
CC1CCCN(C(=O)C2CC3(CC(C#N)C3)C2)S1(=O)=O	REAL250004905101	0	40	0.0	-16.58	316.60	5.63	-10.95
CC1CCCN(C(=O)C2=CC=C3C=CNC3=N2)S1(=O)=O	REAL250004905102	0	35	0.0	-19.76	286.91	5.15	-14.61
CC1=NSC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905103	0	31	0.0	-18.07	265.45	3.29	-14.78
CCC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NN1C	REAL250004905104	0	38	0.0	-20.40	305.17	4.63	-15.77
CC1CCCN(C(=O)C2COCCN2C)S1(=O)=O	REAL250004905105	0	38	0.0	-11.60	283.11	-0.22	-11.82
C#CCCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905106	0	39	0.0	-11.42	315.57	5.85	-5.57
CC1CC(C)CC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905107	0	44	0.0	-19.06	328.28	6.65	-12.41
CC1CCCN(C(=O)C2CCC(C)(C)C2)S1(=O)=O	REAL250004905108	0	41	0.0	-19.73	308.53	5.90	-13.83
CCCN1C=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905109	0	38	0.0	-19.03	306.46	4.41	-14.62
COC(C)CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905110	0	38	0.0	-11.44	298.51	2.83	-8.61
C[C@H](C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004905111	0	38	0.0	-21.47	298.96	6.27	-15.20
C[C@@H](C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004905112	0	38	0.0	-11.20	294.31	5.70	-5.50
CCC1CC(C(=O)N2CCCC(C)S2(=O)=O)CCO1	REAL250004905113	0	42	0.0	-10.57	307.94	3.90	-6.67
CC(C)CN1C=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905114	0	41	0.0	-22.12	321.85	5.22	-16.90
CCC(C)C(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905115	0	40	0.0	-19.08	299.37	5.30	-13.78
CC(C)OCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905116	0	41	0.0	-11.18	321.10	3.77	-7.41
CC1CCCN(C(=O)C2=NN3CCCOC3=C2)S1(=O)=O	REAL250004905117	0	37	0.0	-20.58	296.90	2.46	-18.12
CC1CCCN(C(=O)C2CC3=CC=CC=C3C2)S1(=O)=O	REAL250004905118	0	39	0.0	-19.70	305.13	6.89	-12.81
COC1(CC(=O)N2CCCC(C)S2(=O)=O)CCC1	REAL250004905119	0	39	0.0	-11.86	296.93	3.01	-8.85
CC1OCCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905120	0	39	0.0	-22.86	291.90	4.30	-18.56
CC(=O)C(C)(C)CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905121	0	42	0.0	-15.45	319.95	4.44	-11.01
CC1CCCN(C(=O)C2=CC(Cl)=CS2)S1(=O)=O	REAL250004905122	0	29	0.0	-18.01	267.82	4.53	-13.48
CC1CCCN(C(=O)CCC2=CC=NC=N2)S1(=O)=O	REAL250004905123	0	36	0.0	-13.06	294.38	4.03	-9.03
CC1CCCN(C(=O)C2=CSC(Cl)=C2)S1(=O)=O	REAL250004905124	0	29	0.0	-16.94	268.81	4.62	-12.32
COC1CCC(C(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905125	0	42	0.0	-23.79	309.63	4.05	-19.74
CCN1C=C(CC(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905126	0	38	0.0	-14.45	308.16	3.85	-10.60
CC(C)N1C=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905127	0	38	0.0	-14.64	305.42	3.45	-11.19
CCC1=CC=CC=C1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905128	0	41	0.0	-11.90	319.55	6.33	-5.57
CC1CCCN(C(=O)C=CC2=CC=CN2)S1(=O)=O	REAL250004905129	0	34	0.0	-21.90	280.01	4.41	-17.49
CC(=O)N1CC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905130	0	36	0.0	-14.00	289.68	1.93	-12.07
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CO1	REAL250004905131	0	32	0.0	-18.86	263.59	3.89	-14.97
CC1CCCN(C(=O)CC2=NNC=C2)S1(=O)=O	REAL250004905132	0	32	0.0	-16.38	262.87	1.65	-14.73
CC1CCCN(C(=O)CC2=CC=NN2)S1(=O)=O	REAL250004905132	1	32	0.0	-13.44	263.71	1.52	-11.92
CC[C@H]1CC[C@H](C(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905133	0	44	0.0	-9.75	321.07	6.02	-3.73
CC(C)C1(C)CC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905134	0	41	0.0	-9.43	307.00	5.31	-4.12
COC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NN1C	REAL250004905135	0	36	0.0	-20.39	287.47	1.73	-18.66
CC1CC(C(=O)N2CCCC(C)S2(=O)=O)CO1	REAL250004905136	0	36	0.0	-19.24	280.24	3.02	-16.22
CC(C)C(F)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905137	0	34	0.0	-18.48	270.83	4.29	-14.19
CCN1N=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905138	0	35	0.0	-14.02	284.90	2.92	-11.10
CC1CCCN(C(=O)C2=CCCCCC2)S1(=O)=O	REAL250004905139	0	39	0.0	-10.55	295.16	5.06	-5.49
CC1CCCN(C(=O)CC2=COC=C2)S1(=O)=O	REAL250004905140	0	32	0.0	-12.66	264.55	3.15	-9.51
CC1CCCN(C(=O)CCN2C=CN=N2)S1(=O)=O	REAL250004905141	0	34	0.0	-15.81	280.01	1.94	-13.87
CC1CCCN(C(=O)C2CCN(C)C2=O)S1(=O)=O	REAL250004905142	0	36	0.0	-25.63	287.87	2.78	-22.85
CC1CCCN(C(=O)C2CCCC2(C)C)S1(=O)=O	REAL250004905143	0	41	0.0	-9.11	297.77	5.05	-4.06
CC(=O)CC(C)(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905144	0	42	0.0	-13.67	312.41	4.70	-8.97
CC1CCCN(C(=O)C2=C3C=NC=CN3N=C2)S1(=O)=O	REAL250004905145	0	34	0.0	-21.08	285.11	3.04	-18.04
CCOC1CC(CC(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905146	0	42	0.0	-11.63	326.84	4.22	-7.41
CC1CCCN(C(=O)CCC2=CC=NN2C)S1(=O)=O	REAL250004905147	0	38	0.0	-13.69	305.47	3.54	-10.15
CC1CCCN(C(=O)C2(F)CCCC2)S1(=O)=O	REAL250004905148	0	35	0.0	-18.01	270.18	4.68	-13.33
CCC1=NC(C(=O)N2CCCC(C)S2(=O)=O)=CO1	REAL250004905149	0	34	0.0	-17.03	280.52	2.39	-14.64
CCOC1=NC(C(=O)N2CCCC(C)S2(=O)=O)=CO1	REAL250004905150	0	35	0.0	-15.79	291.82	1.25	-14.54
CC1CCCN(C(=O)CC2C=CCCC2)S1(=O)=O	REAL250004905151	0	39	0.0	-9.82	295.92	5.35	-4.47
CC(=O)CCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905152	0	36	0.0	-15.99	289.99	3.68	-12.31
CC1CCCC1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905153	0	41	0.0	-9.55	307.88	5.43	-4.12
CC(C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004905154	0	38	0.0	-20.98	298.66	6.25	-14.73
CC1CCCN(C(=O)C2=CC=NC=N2)S1(=O)=O	REAL250004905155	0	30	0.0	-16.82	250.64	3.93	-12.89
CCOC1=CN=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905156	0	37	0.0	-16.90	304.96	1.57	-15.33
CC1=CC(C)=NC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905157	0	37	0.0	-18.22	298.79	5.33	-12.89
CC1CCCN(C(=O)C2CCC(F)C2)S1(=O)=O	REAL250004905158	0	35	0.0	-9.22	268.83	4.16	-5.06
CC1=C(C#N)C=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905159	0	36	0.0	-12.18	298.96	5.13	-7.05
CC1CCCN(C(=O)C2CCCC(F)(F)C2)S1(=O)=O	REAL250004905160	0	38	0.0	-10.89	291.58	4.94	-5.95
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1C#N	REAL250004905161	0	36	0.0	-12.15	302.53	5.19	-6.96
CC1CC(C)C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905162	0	39	0.0	-21.35	297.21	4.29	-17.06
CC1CCCN(C(=O)COC2=CSC=C2)S1(=O)=O	REAL250004905163	0	33	0.0	-12.85	283.55	4.08	-8.77
CC1CCCN(C(=O)[C@H]2C[C@@H]2C(F)F)S1(=O)=O	REAL250004905164	0	32	0.0	-23.96	270.39	4.71	-19.25
CCCCC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905165	0	40	0.0	-18.99	305.78	5.67	-13.32
CC1CCCN(C(=O)C2=CN=NN2C)S1(=O)=O	REAL250004905166	0	31	0.0	-14.13	254.54	0.06	-14.07
CC1CCCN(C(=O)C2CCCOCC2)S1(=O)=O	REAL250004905167	0	39	0.0	-10.45	286.21	2.80	-7.65
COC(C)(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905168	0	38	0.0	-11.70	286.08	3.36	-8.34
CC1CCCN(C(=O)C2=NC=CS2)S1(=O)=O	REAL250004905169	0	28	0.0	-17.23	246.47	3.00	-14.23
CC1=C(C)SC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905170	0	34	0.0	-23.54	284.58	3.30	-20.24
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=C(C#N)O1	REAL250004905171	0	33	0.0	-12.86	285.68	3.68	-9.18
CC1CCCN(C(=O)CC2CCC(F)(F)C2)S1(=O)=O	REAL250004905172	0	38	0.0	-10.07	300.16	5.03	-5.04
CC1CCCN(C(=O)CC(C)(C)C#N)S1(=O)=O	REAL250004905173	0	35	0.0	-10.97	276.28	3.72	-7.25
CC1CCCN(C(=O)C2CCC(F)(F)C2)S1(=O)=O	REAL250004905174	0	35	0.0	-9.92	275.36	4.25	-5.67
CCC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CO1	REAL250004905175	0	35	0.0	-19.27	284.99	4.67	-14.60
CC1CCCN(C(=O)CC2CCCOC2)S1(=O)=O	REAL250004905176	0	39	0.0	-11.15	294.64	3.10	-8.05
CC1CCCN(C(=O)CCC2=CN=CC=N2)S1(=O)=O	REAL250004905177	0	36	0.0	-13.34	294.18	2.35	-10.99
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CN1C	REAL250004905178	0	36	0.0	-14.80	289.55	4.42	-10.38
CC1COCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905179	0	39	0.0	-10.83	289.10	2.80	-8.03
CC1CCCN(C(=O)C2CC3CCCC(C3)C2)S1(=O)=O	REAL250004905180	0	45	0.0	-9.86	314.81	6.18	-3.68
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NS1	REAL250004905181	0	31	0.0	-17.05	267.06	3.93	-13.12
CCC1=CN=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905182	0	37	0.0	-17.44	299.17	4.59	-12.85
CC1CCCN(C(=O)C2=CC=CC(N(C)C)=C2)S1(=O)=O	REAL250004905183	0	40	0.0	-12.54	310.85	4.65	-7.89
CC1CCCN(C(=O)C2=COC(C3CC3)=N2)S1(=O)=O	REAL250004905184	0	35	0.0	-16.73	290.50	3.20	-13.53
CC(=O)C1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905185	0	34	0.0	-18.45	287.49	3.98	-14.47
CC1CCCN(C(=O)CCOCC(F)F)S1(=O)=O	REAL250004905186	0	35	0.0	-14.47	292.34	2.58	-11.89
CC1C(=O)CCC1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905187	0	40	0.0	-11.66	310.63	4.54	-7.12
CC1CCCN(C(=O)C2CC3=CC=C(F)C=C32)S1(=O)=O	REAL250004905188	0	36	0.0	-12.67	289.03	5.77	-6.90
CC1CCCN(C(=O)CCC(F)F)S1(=O)=O	REAL250004905189	0	31	0.0	-10.82	257.96	3.26	-7.56
CC1CCCN(C(=O)CC2OCCCO2)S1(=O)=O	REAL250004905190	0	37	0.0	-12.31	289.09	2.58	-9.73
CC1CCCN(C(=O)CC2OCCO2)S1(=O)=O	REAL250004905191	0	34	0.0	-12.69	270.93	1.68	-11.01
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CC=N1	REAL250004905192	0	34	0.0	-18.27	277.89	3.89	-14.38
CC1CCCN(C(=O)C2=C(C#N)N(C)N=C2)S1(=O)=O	REAL250004905193	0	33	0.0	-21.07	286.64	3.04	-18.03
CC1CCCN(C(=O)C=CC2=CN(C)C=C2)S1(=O)=O	REAL250004905194	0	37	0.0	-21.59	303.65	6.24	-15.35
CCC(C)C(OC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905195	0	41	0.0	-12.07	303.32	4.12	-7.95
COC1=CN=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905196	0	34	0.0	-13.09	284.79	-0.18	-13.27
CC1CCCN(C(=O)C[C@H]2CCOC2)S1(=O)=O	REAL250004905197	0	36	0.0	-10.83	277.99	2.35	-8.48
CC1CCCN(C(=O)C2=C(Cl)OC=C2)S1(=O)=O	REAL250004905198	0	29	0.0	-12.14	260.37	2.97	-9.17
COC1=CC=C(CC(=O)N2CCCC(C)S2(=O)=O)N=C1	REAL250004905199	0	38	0.0	-14.09	306.83	2.85	-11.24
CCC(C)CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905200	0	40	0.0	-9.56	302.59	4.93	-4.63
CC1CCCN(C(=O)C2=C3CCCC3=CO2)S1(=O)=O	REAL250004905201	0	36	0.0	-19.89	287.94	5.19	-14.70
CC1CCCN(C(=O)C2=C3CCOCC3=CO2)S1(=O)=O	REAL250004905202	0	37	0.0	-19.95	294.28	3.28	-16.67
CCC1OCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905203	0	39	0.0	-10.59	292.52	2.86	-7.73
CC1CCCN(C(=O)C2CCC(=O)N2C)S1(=O)=O	REAL250004905204	0	36	0.0	-30.66	288.60	3.30	-27.36
CC1CCCN(C(=O)CCCCC(C)(C)C)S1(=O)=O	REAL250004905205	0	46	0.0	-9.60	343.53	6.24	-3.36
CC1CCCN(C(=O)CCCOC(C)(C)C)S1(=O)=O	REAL250004905206	0	44	0.0	-11.22	335.13	4.16	-7.06
CC1CCCN(C(=O)C2CC(C)(C)C2)S1(=O)=O	REAL250004905207	0	38	0.0	-9.63	287.14	4.71	-4.92
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CS1	REAL250004905208	0	32	0.0	-18.67	273.68	4.81	-13.86
CC1=COC(C(=O)N2CCCC(C)S2(=O)=O)=C1C	REAL250004905209	0	35	0.0	-18.01	282.17	4.66	-13.35
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004905210	0	39	0.0	-20.94	313.48	7.32	-13.62
CC1CCCN(C(=O)COC(F)F)S1(=O)=O	REAL250004905211	0	29	0.0	-13.29	248.12	1.97	-11.32
CC1CCCN(C(=O)C2=C(Cl)C=CS2)S1(=O)=O	REAL250004905212	0	29	0.0	-20.54	262.93	4.39	-16.15
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=C(C(C)C)O1	REAL250004905213	0	41	0.0	-13.20	329.00	5.40	-7.80
CCCC1=NC(C(=O)N2CCCC(C)S2(=O)=O)=CO1	REAL250004905214	0	37	0.0	-16.60	302.02	3.16	-13.44
CC1CCCN(C(=O)C2=COC(CC3CC3)=N2)S1(=O)=O	REAL250004905215	0	38	0.0	-17.23	312.29	3.89	-13.34
CC1CCCN(C(=O)C2=NN(C)N=C2)S1(=O)=O	REAL250004905216	0	31	0.0	-18.20	258.74	1.77	-16.43
CC1CCCN(C(=O)C2=CN3C=[NH+]C=C3C=C2)S1(=O)=O	REAL250004905217	0	36	1.0	-37.67	293.66	6.20	-31.47
CC1CCCN(C(=O)C2=CN3C=NC=C3C=C2)S1(=O)=O	REAL250004905217	1	35	0.0	-15.08	290.24	5.69	-9.39
CC1CCCN(C(=O)C2=NN(C)C(Cl)=C2)S1(=O)=O	REAL250004905218	0	32	0.0	-18.02	279.80	3.77	-14.25
CC1CCCN(C(=O)C2=CN(CC3CC3)N=N2)S1(=O)=O	REAL250004905219	0	38	0.0	-17.26	312.06	4.37	-12.89
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CS1	REAL250004905220	0	32	0.0	-17.81	272.99	4.77	-13.04
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NN1C(C)C	REAL250004905221	0	41	0.0	-20.04	325.31	5.42	-14.62
CC1CCCN(C(=O)CCC2=NN(C)N=C2)S1(=O)=O	REAL250004905222	0	37	0.0	-14.73	302.04	2.16	-12.57
CC1CCCN(C(=O)CC2CCC3CC32)S1(=O)=O	REAL250004905223	0	39	0.0	-9.58	295.39	5.53	-4.05
CC1=CC=C(F)C(CC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905224	0	38	0.0	-12.36	310.62	5.89	-6.47
CC1=CN=CC(CCC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905225	0	40	0.0	-12.17	321.50	4.87	-7.30
CC1CCCN(C(=O)CCC2=CN=CN=C2)S1(=O)=O	REAL250004905226	0	36	0.0	-12.60	294.85	4.02	-8.58
CC1CCCN(C(=O)C2CC2(F)F)S1(=O)=O	REAL250004905227	0	29	0.0	-23.86	247.56	3.90	-19.96
CC1CCCN(C(=O)CCCC(=O)C2CC2)S1(=O)=O	REAL250004905228	0	40	0.0	-15.41	321.11	5.28	-10.13
CC1CCCN(C(=O)CSC(F)F)S1(=O)=O	REAL250004905229	0	29	0.0	-12.08	260.01	3.09	-8.99
CC(C)C[C@@H]1C[C@H]1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905230	0	41	0.0	-10.29	315.90	5.69	-4.60
CC1CCCN(C(=O)CCC2CCC(=O)N2)S1(=O)=O	REAL250004905231	0	39	0.0	-15.05	307.53	1.67	-13.38
CC1CCC(C(=O)N2CCCC(C)S2(=O)=O)CC1C	REAL250004905232	0	44	0.0	-9.25	318.10	5.76	-3.49
C=C[C@@H]1OCC[C@H]1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905233	0	37	0.0	-9.96	288.70	2.83	-7.13
CC(C)CCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905234	0	40	0.0	-9.63	305.86	5.06	-4.57
CCCC1CCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905235	0	44	0.0	-9.01	319.10	5.97	-3.04
CC1CCCN(C(=O)C2=C(Cl)N(C)N=C2)S1(=O)=O	REAL250004905236	0	32	0.0	-18.76	280.42	3.16	-15.60
CC1CCCN(C(=O)CCC(C)(C)[N+](=O)[O-])S1(=O)=O	REAL250004905237	0	39	0.0	-13.01	306.84	4.25	-8.76
CC1CCCN(C(=O)C2=CSC(C#N)=C2)S1(=O)=O	REAL250004905238	0	30	0.0	-21.92	272.86	4.60	-17.32
CC1CCCN(C(=O)C2=NSC=C2)S1(=O)=O	REAL250004905239	0	28	0.0	-17.37	245.11	3.12	-14.25
CCC1CCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905240	0	41	0.0	-19.53	309.17	6.11	-13.42
C#CCOC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905241	0	34	0.0	-25.75	282.47	3.99	-21.76
CC1CCCN(C(=O)C=CC2CCOC2)S1(=O)=O	REAL250004905242	0	37	0.0	-22.83	294.72	3.67	-19.16
CC1CCCN(C(=O)C2=NN3CCCC3=C2)S1(=O)=O	REAL250004905243	0	36	0.0	-21.21	287.63	4.24	-16.97
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=C(C#N)N1	REAL250004905244	0	34	0.0	-20.12	288.46	3.80	-16.32
CC1CCCN(C(=O)C2=C3CCCN3N=C2)S1(=O)=O	REAL250004905245	0	36	0.0	-17.37	289.15	2.88	-14.49
CC1CCCN(C(=O)CSC2CC2)S1(=O)=O	REAL250004905246	0	33	0.0	-11.68	278.91	4.42	-7.26
CC1CCCN(C(=O)CCC2=NN(C)C=C2)S1(=O)=O	REAL250004905247	0	38	0.0	-15.11	308.03	3.69	-11.42
CC1=C(CC(=O)N2CCCC(C)S2(=O)=O)C=NN1C	REAL250004905248	0	38	0.0	-14.77	305.11	3.43	-11.34
CC1=CC(C#N)=CN=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905249	0	35	0.0	-15.52	299.25	3.31	-12.21
CC1CCCN(C(=O)[C@H]2C[C@@H]2C2CC2)S1(=O)=O	REAL250004905250	0	36	0.0	-10.08	287.92	5.17	-4.91
COC1CCCC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905251	0	42	0.0	-10.33	314.45	3.76	-6.57
CCN1N=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905252	0	34	0.0	-18.11	280.70	2.58	-15.53
CNC(=O)NCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905253	0	37	0.0	-17.63	299.46	-0.82	-18.45
CC(C(=O)N1CCCC(C)S1(=O)=O)C(C)(F)F	REAL250004905254	0	34	0.0	-25.49	272.05	4.23	-21.26
CCN1N=NC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905255	0	34	0.0	-13.77	273.70	1.27	-12.50
CCN1N=C(C)C(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905256	0	37	0.0	-17.54	299.27	3.12	-14.42
CC1CCCN(C(=O)CCN2C=NC=CC2=O)S1(=O)=O	REAL250004905257	0	37	0.0	-17.09	304.00	3.99	-13.10
CC1CCCN(C(=O)C2CC3CCC2CC3)S1(=O)=O	REAL250004905258	0	42	0.0	-9.09	295.84	5.63	-3.46
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CN1C(C)C	REAL250004905259	0	42	0.0	-14.31	329.11	5.85	-8.46
CC1CCCN(C(=O)CC2(C#N)CC2)S1(=O)=O	REAL250004905260	0	33	0.0	-15.10	271.76	3.82	-11.28
CC1=CSC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905261	0	32	0.0	-18.20	272.47	4.68	-13.52
CCCC(OC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905262	0	38	0.0	-21.66	297.45	4.08	-17.58
CC1CCCN(C(=O)C2=NN(C)C=C2)S1(=O)=O	REAL250004905263	0	32	0.0	-21.07	263.78	3.41	-17.66
CC1CCCN(C(=O)C2=NC=CC=C2Cl)S1(=O)=O	REAL250004905264	0	31	0.0	-20.29	268.19	4.49	-15.80
CC1CCCN(C(=O)C2=C(C3CC3)OC=N2)S1(=O)=O	REAL250004905265	0	35	0.0	-18.85	286.93	3.15	-15.70
CC1CCCN(C(=O)C2=C(F)C=CS2)S1(=O)=O	REAL250004905266	0	29	0.0	-23.46	254.26	3.98	-19.48
COCC(C)C(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905267	0	41	0.0	-21.24	314.09	3.76	-17.48
CCC[C@@H]1C[C@H]1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905268	0	38	0.0	-9.87	298.51	5.13	-4.74
CC1CCCN(C(=O)C2=CN=CS2)S1(=O)=O	REAL250004905269	0	28	0.0	-21.26	246.03	2.17	-19.09
CC1CCCN(C(=O)C2=C3OCCCN3N=C2)S1(=O)=O	REAL250004905270	0	37	0.0	-17.08	297.72	1.32	-15.76
CC1=NC(C(=O)N2CCCC(C)S2(=O)=O)=C(C)O1	REAL250004905271	0	34	0.0	-17.39	277.11	2.31	-15.08
CC1CCCN(C(=O)CCCC2CC2)S1(=O)=O	REAL250004905272	0	38	0.0	-9.76	298.41	5.33	-4.43
CC1CCCN(C(=O)CCC2=NC=CC=N2)S1(=O)=O	REAL250004905273	0	36	0.0	-14.92	295.18	3.21	-11.71
CC1CCCN(C(=O)C2=CC3=CN=CC=C3O2)S1(=O)=O	REAL250004905274	0	34	0.0	-17.25	284.53	4.03	-13.22
CC1CCCN(C(=O)CCC2=CN=CS2)S1(=O)=O	REAL250004905275	0	34	0.0	-11.74	289.93	3.23	-8.51
CC(C)N1C=C(C(=O)N2CCCC(C)S2(=O)=O)N=N1	REAL250004905276	0	37	0.0	-16.78	299.49	3.32	-13.46
CC1CCCN(C(=O)CC(C)(C)C2CC2)S1(=O)=O	REAL250004905277	0	41	0.0	-8.87	300.66	5.35	-3.52
CC1CCCN(C(=O)CN2CCCCC2=O)S1(=O)=O	REAL250004905278	0	39	0.0	-15.22	304.29	3.44	-11.78
CCC1=NC(C)=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905279	0	37	0.0	-17.46	298.74	2.07	-15.39
CC1CCCN(C(=O)C2=C(C3CC3)N=CO2)S1(=O)=O	REAL250004905280	0	35	0.0	-19.91	286.82	2.17	-17.74
CC1CCCN(C(=O)C2(F)CCCCC2)S1(=O)=O	REAL250004905281	0	38	0.0	-15.19	286.48	5.24	-9.95
CC1CCCN(C(=O)C2=CC=CC(C#N)=N2)S1(=O)=O	REAL250004905282	0	32	0.0	-18.84	276.65	4.36	-14.48
CC1CCCN(C(=O)CC2CCCC(=O)N2)S1(=O)=O	REAL250004905283	0	39	0.0	-16.25	301.56	1.84	-14.41
CC1CCCN(C(=O)C2CCCSC2)S1(=O)=O	REAL250004905284	0	36	0.0	-17.50	287.15	5.16	-12.34
CC1CCCN(C(=O)C2=NN3CCOC3=C2)S1(=O)=O	REAL250004905285	0	34	0.0	-20.67	278.55	1.35	-19.32
C#CC1=CC=CC=C1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905286	0	37	0.0	-14.39	308.98	6.27	-8.12
CC(C)C1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)N=C1	REAL250004905287	0	40	0.0	-17.11	316.07	5.97	-11.14
CC1CCCN(C(=O)C2=CN(C)N=N2)S1(=O)=O	REAL250004905288	0	31	0.0	-18.48	259.29	1.90	-16.58
C[C@H](CC1=CC=CC=C1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905289	0	41	0.0	-10.68	314.37	6.59	-4.09
CC1CCCN(C(=O)C2=CN(CCF)N=C2)S1(=O)=O	REAL250004905290	0	35	0.0	-19.57	291.56	3.78	-15.79
CC1CCCN(C(=O)C2=CN=CN2C)S1(=O)=O	REAL250004905291	0	32	0.0	-15.53	258.14	2.84	-12.69
CC1=CC=C(CC(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905292	0	37	0.0	-13.81	300.26	4.02	-9.79
CC1CCCN(C(=O)C2(F)CCOC2)S1(=O)=O	REAL250004905293	0	33	0.0	-17.63	261.78	2.16	-15.47
CC1CCCN(C(=O)C2(CCF)CC2)S1(=O)=O	REAL250004905294	0	35	0.0	-9.67	278.04	4.45	-5.22
CCC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CN1C	REAL250004905295	0	39	0.0	-20.29	308.36	5.90	-14.39
CC1CCCN(C(=O)CN2C=C(Cl)C=N2)S1(=O)=O	REAL250004905296	0	32	0.0	-13.45	281.06	3.06	-10.39
CC1CCCN(C(=O)CC2(C)CCCC2)S1(=O)=O	REAL250004905297	0	41	0.0	-9.04	301.50	5.31	-3.73
CC1CCCN(C(=O)COCC2=CC=NC=C2)S1(=O)=O	REAL250004905298	0	38	0.0	-15.15	313.16	3.86	-11.29
CC1CCCN(C(=O)CCCCCC#N)S1(=O)=O	REAL250004905299	0	38	0.0	-15.60	309.15	5.07	-10.53
CC1CCCN(C(=O)CC2(C(F)(F)F)CC2)S1(=O)=O	REAL250004905300	0	35	0.0	-11.87	289.12	4.52	-7.35
CCOC1CC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905301	0	39	0.0	-11.48	302.23	3.55	-7.93
CC1CCCN(C(=O)COCC2=CC=CN=C2)S1(=O)=O	REAL250004905302	0	38	0.0	-15.23	313.12	3.82	-11.41
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CN(C)N=C2)S1(=O)=O	REAL250004905303	0	39	0.0	-21.68	317.70	5.14	-16.54
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CN=C2)S1(=O)=O	REAL250004905304	0	38	0.0	-12.67	306.82	4.68	-7.99
CC1CCCN(C(=O)CC2CCC(=O)NC2)S1(=O)=O	REAL250004905305	0	39	0.0	-14.12	300.64	1.47	-12.65
CC1CCCN(C(=O)COCC2CCCC2)S1(=O)=O	REAL250004905306	0	42	0.0	-12.14	323.74	5.31	-6.83
CC1CCCN(C(=O)CC2CC3CCC2O3)S1(=O)=O	REAL250004905307	0	40	0.0	-10.68	301.89	3.42	-7.26
CC1CCCN(C(=O)C2=CCC(C)(C)CC2)S1(=O)=O	REAL250004905308	0	42	0.0	-18.68	313.67	6.20	-12.48
CC1CC=C(C(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905309	0	39	0.0	-18.41	294.81	5.76	-12.65
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)N=N1	REAL250004905310	0	33	0.0	-17.68	272.36	3.27	-14.41
CC1CCCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)S1(=O)=O	REAL250004905311	0	37	0.0	-12.03	276.29	2.69	-9.34
CC(CC1=CN(C)N=C1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905312	0	41	0.0	-14.51	320.09	4.18	-10.33
CC(C)CCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905313	0	43	0.0	-9.57	327.36	5.84	-3.73
CC1CCCN(C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)S1(=O)=O	REAL250004905314	0	38	0.0	-31.22	287.68	5.69	-25.53
CC(C(=O)N1CCCC(C)S1(=O)=O)C1CCC1	REAL250004905315	0	38	0.0	-9.35	284.90	4.72	-4.63
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NC=C1C#N	REAL250004905316	0	35	0.0	-17.47	295.91	4.99	-12.48
CCC(CC(F)F)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905317	0	37	0.0	-11.19	282.64	4.13	-7.06
CCC(C)(C)OCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905318	0	41	0.0	-12.38	309.49	4.36	-8.02
CC1CCCN(C(=O)C2CC(C(C)(C)C)C2)S1(=O)=O	REAL250004905319	0	44	0.0	-9.49	321.58	5.80	-3.69
CC1=CN(C)N=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905320	0	35	0.0	-21.30	282.32	3.97	-17.33
CC(CC(=O)N1CCCC(C)S1(=O)=O)C1=CN(C)N=C1	REAL250004905321	0	41	0.0	-13.91	324.14	4.30	-9.61
CC1CCCN(C(=O)[C@H]2C[C@@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004905322	0	39	0.0	-11.25	311.65	6.48	-4.77
CC1CCCN(C(=O)C2=CN=CC(Cl)=C2)S1(=O)=O	REAL250004905323	0	31	0.0	-10.90	274.13	3.04	-7.86
CC1CCCN(C(=O)C2=NN3CCCCC3=C2)S1(=O)=O	REAL250004905324	0	39	0.0	-19.99	305.58	5.04	-14.95
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)N(C)N=C1	REAL250004905325	0	35	0.0	-14.39	286.35	2.77	-11.62
COCC(C)(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905326	0	41	0.0	-10.06	308.59	3.31	-6.75
CC1CCCN(C(=O)C2CCC(F)CC2)S1(=O)=O	REAL250004905327	0	38	0.0	-23.63	291.35	5.44	-18.19
CCC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905328	0	37	0.0	-18.02	295.53	5.41	-12.61
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)N=C1C	REAL250004905329	0	37	0.0	-18.26	294.33	5.22	-13.04
CC1CCCN(C(=O)CC2CC(F)(F)C2)S1(=O)=O	REAL250004905330	0	35	0.0	-10.95	284.86	4.45	-6.50
CC(OC1=CC=CC=N1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905331	0	38	0.0	-22.87	308.54	3.60	-19.27
COC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=NN1C	REAL250004905332	0	36	0.0	-19.36	300.01	1.74	-17.62
CC1CCCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])S1(=O)=O	REAL250004905333	0	31	0.0	-13.09	263.45	3.26	-9.83
CC1CCCN(C(=O)C2CC3C=CC2C3)S1(=O)=O	REAL250004905334	0	37	0.0	-9.53	277.35	4.97	-4.56
COC(CC(C)C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905335	0	41	0.0	-11.58	306.74	4.57	-7.01
CC1CCCN(C(=O)C2SCCCS2)S1(=O)=O	REAL250004905336	0	34	0.0	-20.68	284.90	4.99	-15.69
CC1CCCN(C(=O)C2CCC3CC3C2)S1(=O)=O	REAL250004905337	0	39	0.0	-9.49	285.96	5.35	-4.14
CC1=C(F)C=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905338	0	35	0.0	-11.35	285.67	4.91	-6.44
CC1CCCN(C(=O)C2=CC=C3NC=NC3=C2)S1(=O)=O	REAL250004905339	0	35	0.0	-25.63	287.59	4.66	-20.97
CC1CCCN(C(=O)C2CCC(=O)N(C)C2)S1(=O)=O	REAL250004905340	0	39	0.0	-22.38	303.33	3.45	-18.93
CC(CC(=O)N1CCCC(C)S1(=O)=O)N1C=CC=N1	REAL250004905341	0	38	0.0	-12.57	300.76	3.65	-8.92
CC1CCCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905342	0	41	0.0	-9.74	297.67	5.20	-4.54
C=CCCN1C=C(C(=O)N2CCCC(C)S2(=O)=O)N=N1	REAL250004905343	0	38	0.0	-17.30	315.34	4.11	-13.19
CC1CCCN(C(=O)C2CCCC(F)C2)S1(=O)=O	REAL250004905344	0	38	0.0	-21.70	292.90	5.52	-16.18
COCC1=NOC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905345	0	35	0.0	-20.90	292.05	2.29	-18.61
CC1=C(C)CC(C(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905346	0	42	0.0	-18.80	313.37	6.40	-12.40
CC1CCCN(C(=O)C2CC3(CCC3)C2)S1(=O)=O	REAL250004905347	0	39	0.0	-9.59	295.87	5.44	-4.15
COC1=CC=NC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905348	0	35	0.0	-20.04	285.41	3.42	-16.62
CCN1C=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905349	0	35	0.0	-20.64	285.10	4.26	-16.38
CC1CCCN(C(=O)C=CC2CCCC2)S1(=O)=O	REAL250004905350	0	39	0.0	-19.32	304.34	6.28	-13.04
CC1CCCN(C(=O)C2CCC(=O)C2)S1(=O)=O	REAL250004905351	0	34	0.0	-12.94	266.83	3.27	-9.67
CC1CCCN(C(=O)C2=CN3CCCCC3=C2)S1(=O)=O	REAL250004905352	0	40	0.0	-20.26	311.18	6.38	-13.88
COCC1(CC(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905353	0	39	0.0	-11.39	307.10	3.34	-8.05
CC1CCCN(C(=O)CC2(C)CC2(F)Cl)S1(=O)=O	REAL250004905354	0	35	0.0	-9.76	294.29	4.74	-5.02
CC(C)CN1N=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905355	0	41	0.0	-13.45	324.15	4.45	-9.00
CC1=NC=CC(CCC(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905356	0	39	0.0	-13.52	316.23	4.01	-9.51
CC1CCCN(C(=O)C2=NN3CCOCC3=C2)S1(=O)=O	REAL250004905357	0	37	0.0	-20.27	296.51	2.64	-17.63
CC1CCCN(C(=O)CC2=NN(C)C=C2)S1(=O)=O	REAL250004905358	0	35	0.0	-16.46	285.81	2.96	-13.50
C=CCN1C=C(C(=O)N2CCCC(C)S2(=O)=O)N=N1	REAL250004905359	0	35	0.0	-17.42	293.51	3.36	-14.06
CC1CCCN(C(=O)C2=CN(C3CCC3)N=N2)S1(=O)=O	REAL250004905360	0	38	0.0	-16.75	304.78	3.89	-12.86
CC1CCCN(C(=O)[C@@H]2C[C@H]2CC(C)(C)C)S1(=O)=O	REAL250004905361	0	44	0.0	-10.21	333.64	6.11	-4.10
CC1=NN(C(C)C)C=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905362	0	41	0.0	-13.56	327.00	4.02	-9.54
CC1CCCN(C(=O)C2=CC=CC(C3CC3)=C2)S1(=O)=O	REAL250004905363	0	39	0.0	-18.64	310.57	7.11	-11.53
COC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905364	0	33	0.0	-17.07	275.69	3.70	-13.37
CC1CCCN(C(=O)C2=CN=C(N(C)C)C=N2)S1(=O)=O	REAL250004905365	0	38	0.0	-20.64	305.19	3.67	-16.97
CC1CCCN(C(=O)CCCCC#N)S1(=O)=O	REAL250004905366	0	35	0.0	-14.44	287.65	4.29	-10.15
CC(=CC1=CC=NC=C1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905367	0	38	0.0	-12.98	305.20	4.33	-8.65
CC(=CC1=CC=CC=N1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905368	0	38	0.0	-13.38	307.43	5.34	-8.04
CC(=CC1=CC=CN=C1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905369	0	38	0.0	-22.95	302.14	5.05	-17.90
CC(=CC1=CC=CO1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905370	0	36	0.0	-12.75	293.06	4.48	-8.27
C[C@H]1CC[C@H](C(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905371	0	41	0.0	-18.94	307.45	6.04	-12.90
CC(C)C1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CN1	REAL250004905372	0	39	0.0	-14.17	310.47	4.10	-10.07
CC1CCCN(C(=O)C=CC2CCCCCC2)S1(=O)=O	REAL250004905373	0	45	0.0	-18.86	333.88	7.31	-11.55
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2CCC2)S1(=O)=O	REAL250004905374	0	39	0.0	-10.39	303.94	5.69	-4.70
CC1CCCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)S1(=O)=O	REAL250004905375	0	40	0.0	-21.25	297.69	6.11	-15.14
CC(CC(=O)N1CCCC(C)S1(=O)=O)N1C=CN=C1	REAL250004905376	0	38	0.0	-13.05	301.37	5.14	-7.91
CCN1C=CC(CC(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905377	0	38	0.0	-16.12	307.34	3.81	-12.31
CC1CCCN(C(=O)[C@]23C[C@H]2COC3)S1(=O)=O	REAL250004905378	0	34	0.0	-22.17	269.27	2.84	-19.33
CC1CCCN(C(=O)C2CC2C2CCCC2)S1(=O)=O	REAL250004905379	0	42	0.0	-19.91	321.86	7.01	-12.90
CSCC1(CC(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905380	0	39	0.0	-10.88	317.50	5.38	-5.50
CC1CCCN(C(=O)CC2(C#N)CCCCC2)S1(=O)=O	REAL250004905381	0	42	0.0	-15.90	316.47	5.17	-10.73
CC(=CC(=O)N1CCCC(C)S1(=O)=O)C(C)(C)C	REAL250004905382	0	41	0.0	-17.42	308.78	5.83	-11.59
CC1CCCN(C(=O)C=CC2=CN(C)N=N2)S1(=O)=O	REAL250004905383	0	35	0.0	-22.96	295.65	3.05	-19.91
CC1CCCN(C(=O)CN2C=C(C3CC3)C=N2)S1(=O)=O	REAL250004905384	0	39	0.0	-14.34	315.32	4.69	-9.65
CC1CCCN(C(=O)C2CC3(CC3(F)F)C2)S1(=O)=O	REAL250004905385	0	36	0.0	-9.86	293.29	4.96	-4.90
CC1CCCN(C(=O)C2CC3CC3C2)S1(=O)=O	REAL250004905386	0	36	0.0	-19.37	279.30	5.59	-13.78
CC(=CC(=O)N1CCCC(C)S1(=O)=O)C1=CC=CO1	REAL250004905387	0	36	0.0	-12.88	293.44	4.29	-8.59
CC1CCCN(C(=O)C2=CC=NN2C(F)F)S1(=O)=O	REAL250004905388	0	32	0.0	-15.39	272.67	2.19	-13.20
CC1=NN(C(C)CC(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004905389	0	41	0.0	-15.01	322.71	4.23	-10.78
CC1CCCN(C(=O)C2CCCC3CC32)S1(=O)=O	REAL250004905390	0	39	0.0	-19.65	292.50	5.93	-13.72
CC1CCCN(C(=O)CCCC2=CC=CN=C2)S1(=O)=O	REAL250004905391	0	40	0.0	-12.85	321.54	5.02	-7.83
CC1CCCN(C(=O)C2=CC=C(CF)C=C2)S1(=O)=O	REAL250004905392	0	35	0.0	-12.67	290.08	5.08	-7.59
COC(C(=O)N1CCCC(C)S1(=O)=O)C1CCOC1	REAL250004905393	0	40	0.0	-23.69	308.87	2.65	-21.04
CC1CCCN(C(=O)CCC2CC2(F)F)S1(=O)=O	REAL250004905394	0	35	0.0	-11.34	288.93	4.69	-6.65
COCCCOCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905395	0	42	0.0	-12.17	334.49	2.13	-10.04
COCC1=CN=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905396	0	38	0.0	-17.91	311.33	2.87	-15.04
CC1=C(CC(=O)N2CCCC(C)S2(=O)=O)OC=C1	REAL250004905397	0	35	0.0	-13.08	285.08	3.97	-9.11
CC1CCCN(C(=O)C2=CN=C3CCCN23)S1(=O)=O	REAL250004905398	0	36	0.0	-16.16	288.78	4.34	-11.82
CC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)C(N)=N1	REAL250004905399	0	35	0.0	-13.90	287.01	1.00	-12.90
CC1CCCN(C(=O)C2=C3CCCCN3C=C2)S1(=O)=O	REAL250004905400	0	40	0.0	-15.06	311.57	5.64	-9.42
CC1CCCN(C(=O)C2=CC=C(C3CC3)C=C2)S1(=O)=O	REAL250004905401	0	39	0.0	-11.61	311.28	6.37	-5.24
COC(C(=O)N1CCCC(C)S1(=O)=O)C1CCCC1	REAL250004905402	0	42	0.0	-9.51	312.07	4.98	-4.53
CC(CC1=CC=CO1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905403	0	38	0.0	-19.01	301.49	5.20	-13.81
CC1CCCN(C(=O)C2CCC2(C)C)S1(=O)=O	REAL250004905404	0	38	0.0	-9.08	281.95	4.64	-4.44
CC1CCCN(C(=O)C2CC3(C2)CCCCC3)S1(=O)=O	REAL250004905405	0	45	0.0	-9.16	327.96	6.40	-2.76
CC[C@@H]1CCO[C@@H]1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905406	0	39	0.0	-11.63	286.90	4.22	-7.41
CC(CC(=O)N1CCCC(C)S1(=O)=O)C1CCCO1	REAL250004905407	0	42	0.0	-11.41	313.78	3.85	-7.56
CC1CCCN(C(=O)C2=CN(C3CC3)N=N2)S1(=O)=O	REAL250004905408	0	35	0.0	-17.07	288.97	3.47	-13.60
CC1CCCN(C(=O)COCC(F)F)S1(=O)=O	REAL250004905409	0	32	0.0	-16.78	271.39	2.88	-13.90
CC1CCCN(C(=O)[C@@H]2C[C@H]2OC(C)(C)C)S1(=O)=O	REAL250004905410	0	42	0.0	-11.45	325.39	3.97	-7.48
CC1CCCN(C(=O)C2=NC=CC=C2F)S1(=O)=O	REAL250004905411	0	31	0.0	-22.90	260.18	4.14	-18.76
CC1=COC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905412	0	32	0.0	-20.88	264.96	3.87	-17.01
COCC(OC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905413	0	36	0.0	-12.86	281.58	1.71	-11.15
CC(CC(=O)N1CCCC(C)S1(=O)=O)C1=CC=CO1	REAL250004905414	0	38	0.0	-11.64	302.63	4.68	-6.96
CC1CCCN(C(=O)C2C3CCCCCCC32)S1(=O)=O	REAL250004905415	0	45	0.0	-19.13	331.00	7.38	-11.75
CC1CCCN(C(=O)C2=CC3=NN=NN3C=C2)S1(=O)=O	REAL250004905416	0	33	0.0	-19.46	279.95	2.45	-17.01
CC1CCCN(C(=O)C2CCC(C3CC3)CC2)S1(=O)=O	REAL250004905417	0	45	0.0	-20.37	327.84	7.11	-13.26
CCCC(OCC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905418	0	41	0.0	-12.20	310.30	4.64	-7.56
COC1CC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905419	0	36	0.0	-11.55	280.38	2.59	-8.96
CCOC(C(=O)N1CCCC(C)S1(=O)=O)C1CC1	REAL250004905420	0	39	0.0	-21.87	302.60	4.99	-16.88
CC1CCCN(C(=O)C=CC2=CC=CS2)S1(=O)=O	REAL250004905421	0	33	0.0	-18.95	285.15	5.60	-13.35
CC(C)C1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905422	0	41	0.0	-19.30	322.81	6.98	-12.32
CC1CCCN(C(=O)C2=CN(C3CC3)N=C2)S1(=O)=O	REAL250004905423	0	36	0.0	-13.55	294.97	3.61	-9.94
CC(CC(=O)N1CCCC(C)S1(=O)=O)C1=CC=NC=C1	REAL250004905424	0	40	0.0	-11.47	313.96	4.69	-6.78
CC1CCCN(C(=O)CC2=CSC=N2)S1(=O)=O	REAL250004905425	0	31	0.0	-13.24	267.26	2.38	-10.86
CC1CCCN(C(=O)[C@@H]2COC(=O)N2)S1(=O)=O	REAL250004905426	0	31	0.0	-30.88	257.15	-0.44	-31.32
CC1CCCN(C(=O)C2CCCC3(CC3)C2)S1(=O)=O	REAL250004905427	0	42	0.0	-18.77	318.18	6.73	-12.04
CCCN1N=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905428	0	38	0.0	-11.75	301.23	3.76	-7.99
CC1=CN=CN1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905429	0	35	0.0	-15.24	285.72	4.71	-10.53
CC1=C[NH+]=CN1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905429	1	36	1.0	-33.79	288.10	5.17	-28.62
COC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1C	REAL250004905430	0	39	0.0	-13.04	308.50	4.25	-8.79
CC1CCCN(C(=O)C2=C(Cl)C=NN2C)S1(=O)=O	REAL250004905431	0	32	0.0	-12.42	281.73	2.64	-9.78
CC1=CC(CC(=O)N2CCCC(C)S2(=O)=O)=CC(C)=C1	REAL250004905432	0	41	0.0	-12.09	326.63	6.51	-5.58
CCCCC(C(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004905433	0	46	0.0	-8.99	331.21	6.28	-2.71
COC(C(=O)N1CCCC(C)S1(=O)=O)C1CCC1	REAL250004905434	0	39	0.0	-9.79	295.05	4.39	-5.40
CC1CCCN(C(=O)[C@H]2[C@@H]3COC[C@@H]32)S1(=O)=O	REAL250004905435	0	34	0.0	-12.17	269.72	2.28	-9.89
CC1CCCN(C(=O)[C@H]2C[C@H]3C[C@H]3C2)S1(=O)=O	REAL250004905436	0	36	0.0	-10.06	273.45	4.87	-5.19
CC1CCCN(C(=O)C2CCC3(CC3)CC2)S1(=O)=O	REAL250004905437	0	42	0.0	-19.21	318.29	6.71	-12.50
CC1CCCN(C(=O)C2=NN(C)C=C2Cl)S1(=O)=O	REAL250004905438	0	32	0.0	-22.40	279.07	3.85	-18.55
CC1CCCN(C(=O)C2=C(Cl)SC=C2)S1(=O)=O	REAL250004905439	0	29	0.0	-11.01	268.78	3.85	-7.16
CC(=CC(=O)N1CCCC(C)S1(=O)=O)C1=CC=CS1	REAL250004905440	0	36	0.0	-10.90	302.49	5.25	-5.65
CC1CCCN(C(=O)C2CC3(CC3)C2)S1(=O)=O	REAL250004905441	0	36	0.0	-9.80	279.17	4.98	-4.82
CC1CCCN(C(=O)CCC2=CN(C)N=N2)S1(=O)=O	REAL250004905442	0	37	0.0	-17.48	302.00	2.48	-15.00
CC1=CC=NN1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905443	0	35	0.0	-14.49	285.75	3.04	-11.45
CC1CCCN(C(=O)CC2=CC(C3CC3)=NO2)S1(=O)=O	REAL250004905444	0	38	0.0	-14.83	310.90	4.87	-9.96
CC1CCCN(C(=O)C2=CSC=C2Cl)S1(=O)=O	REAL250004905445	0	29	0.0	-10.97	269.12	3.77	-7.20
CCC(CC(=O)N1CCCC(C)S1(=O)=O)C(C)(C)C	REAL250004905446	0	46	0.0	-9.00	320.24	5.45	-3.55
CCC1=CC=C(F)C=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905447	0	38	0.0	-13.16	308.02	5.68	-7.48
CC1CCCN(C(=O)C2=CC=C(C(F)F)O2)S1(=O)=O	REAL250004905448	0	32	0.0	-17.58	277.44	4.41	-13.17
CC1CCCN(C(=O)C2=C(C(F)F)N=CO2)S1(=O)=O	REAL250004905449	0	31	0.0	-23.06	266.77	0.78	-22.28
CC1CCCN(C(=O)C2=CC=NC3=CC=NN32)S1(=O)=O	REAL250004905450	0	34	0.0	-17.03	285.87	3.07	-13.96
CC1CCCN(C(=O)C2=CN3CCOCC3=N2)S1(=O)=O	REAL250004905451	0	37	0.0	-20.18	296.28	3.69	-16.49
CC1=NOC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905452	0	31	0.0	-12.35	259.98	2.51	-9.84
CCC1=NOC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905453	0	34	0.0	-11.85	281.68	3.23	-8.62
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CO2)S1(=O)=O	REAL250004905454	0	36	0.0	-12.45	296.41	4.73	-7.72
CC1CCCN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)S1(=O)=O	REAL250004905455	0	37	0.0	-21.95	293.67	0.44	-21.51
CCC(NC(C)=O)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905456	0	38	0.0	-17.56	294.83	1.84	-15.72
CC1CCCN(C(=O)[C@H]2CCC(=O)O2)S1(=O)=O	REAL250004905457	0	32	0.0	-15.33	257.94	3.56	-11.77
CC1CCCN(C(=O)C2COC(=O)N2C)S1(=O)=O	REAL250004905458	0	34	0.0	-16.25	272.58	1.53	-14.72
CC1CCCN(C(=O)C2=NC=C3C=CC=CN32)S1(=O)=O	REAL250004905459	0	35	0.0	-20.86	285.80	6.32	-14.54
CC1=CC(C)=C(C(=O)N2CCCC(C)S2(=O)=O)S1	REAL250004905460	0	35	0.0	-18.38	298.28	5.74	-12.64
CC1OC(C)C(C(=O)N2CCCC(C)S2(=O)=O)C1C	REAL250004905461	0	42	0.0	-10.72	313.85	3.74	-6.98
CSC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CO1	REAL250004905462	0	33	0.0	-20.82	286.41	4.35	-16.47
CC1CCCN(C(=O)C2=COC(C(F)F)=C2)S1(=O)=O	REAL250004905463	0	32	0.0	-22.73	277.00	4.25	-18.48
CC1CCCN(C(=O)C2CC(C3CC3)C2)S1(=O)=O	REAL250004905464	0	39	0.0	-9.84	300.19	5.71	-4.13
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CSC=C2)S1(=O)=O	REAL250004905465	0	36	0.0	-19.46	303.98	6.28	-13.18
CC1C(C(=O)N2CCCC(C)S2(=O)=O)C1C1CC1	REAL250004905466	0	39	0.0	-19.95	307.44	6.52	-13.43
CC1CCCN(C(=O)C2CCCC23CC3)S1(=O)=O	REAL250004905467	0	39	0.0	-10.10	291.51	5.41	-4.69
COC1=CN=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1C	REAL250004905468	0	38	0.0	-13.80	303.60	2.35	-11.45
CC1CCCN(C(=O)C2=CC=CN=N2)S1(=O)=O	REAL250004905469	0	30	0.0	-18.10	250.71	2.67	-15.43
CC1CC(C(=O)N2CCCC(C)S2(=O)=O)C(C)O1	REAL250004905470	0	39	0.0	-11.25	295.43	3.12	-8.13
CC1CCCN(C(=O)C2CC3CC2C2CC23)S1(=O)=O	REAL250004905471	0	40	0.0	-21.06	284.95	5.82	-15.24
CCN1C=C(C(=O)N2CCCC(C)S2(=O)=O)C(C)=N1	REAL250004905472	0	38	0.0	-22.08	307.16	4.24	-17.84
CC(C(=O)N1CCCC(C)S1(=O)=O)C(C)C(C)(C)C	REAL250004905473	0	46	0.0	-9.16	312.42	5.42	-3.74
CC1=NN(CC(C)C(=O)N2CCCC(C)S2(=O)=O)C=C1	REAL250004905474	0	41	0.0	-13.16	321.56	4.41	-8.75
CC1=CN=C(F)C(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905475	0	34	0.0	-22.51	284.96	3.89	-18.62
CC1=CC(F)=NC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905476	0	34	0.0	-13.69	281.81	2.96	-10.73
CC1CCCN(C(=O)C2=COC(C#N)=C2)S1(=O)=O	REAL250004905477	0	30	0.0	-21.54	262.84	3.66	-17.88
CC1CCCN(C(=O)C2=CN(C(F)F)N=C2)S1(=O)=O	REAL250004905478	0	32	0.0	-21.04	276.02	2.91	-18.13
CCOCCCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905479	0	44	0.0	-11.18	343.82	4.59	-6.59
CC1CCCN(C(=O)C2=NC=C3CCCCN32)S1(=O)=O	REAL250004905480	0	39	0.0	-17.35	302.41	5.89	-11.46
CC1=CON=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905481	0	31	0.0	-17.93	255.64	3.49	-14.44
CC1CCCN(C(=O)C2=CN3C=CN=C3N=C2)S1(=O)=O	REAL250004905482	0	34	0.0	-18.06	284.93	5.32	-12.74
CC1CC1C1CC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905483	0	39	0.0	-10.54	306.70	5.79	-4.75
CCN1N=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1C	REAL250004905484	0	38	0.0	-19.66	304.77	4.13	-15.53
CC1CCCN(C(=O)C2=CN(CC3CC3)N=C2)S1(=O)=O	REAL250004905485	0	39	0.0	-19.30	317.42	5.23	-14.07
CC1CCCN(C(=O)C2=CN=C3C=CNC3=C2)S1(=O)=O	REAL250004905486	0	35	0.0	-21.01	289.83	3.22	-17.79
CCC1=CC=C(CC(=O)N2CCCC(C)S2(=O)=O)N=C1	REAL250004905487	0	40	0.0	-14.81	320.18	5.00	-9.81
CC1CCCN(C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)S1(=O)=O	REAL250004905488	0	40	0.0	-24.37	296.96	4.88	-19.49
CC1CCCN(C(=O)C2=NN(C)N=N2)S1(=O)=O	REAL250004905489	0	30	0.0	-19.33	253.71	1.27	-18.06
CC1CCCN(C(=O)C2=CN=C(C3CC3)O2)S1(=O)=O	REAL250004905490	0	35	0.0	-20.11	290.47	2.28	-17.83
CC1=NC=C(CC(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905491	0	34	0.0	-14.73	281.19	0.79	-13.94
CC1CCCN(C(=O)CC2CCN(C)C2=O)S1(=O)=O	REAL250004905492	0	39	0.0	-19.11	303.87	4.17	-14.94
CC1=COC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905493	0	32	0.0	-18.36	264.61	4.09	-14.27
CC1CCCN(C(=O)C=CC2=CC=CC=C2F)S1(=O)=O	REAL250004905494	0	36	0.0	-24.11	300.45	6.54	-17.57
CC1CCCN(C(=O)C=CC2=CC=C(F)C=C2)S1(=O)=O	REAL250004905495	0	36	0.0	-20.83	301.34	6.57	-14.26
CC1CCCN(C(=O)C2=CC=CN3N=CC=C23)S1(=O)=O	REAL250004905496	0	35	0.0	-15.78	291.22	4.04	-11.74
CC1CCCN(C(=O)CC2CCNC2=O)S1(=O)=O	REAL250004905497	0	36	0.0	-17.17	282.75	1.81	-15.36
CC1CCCN(C(=O)C2CNC(=O)N2C)S1(=O)=O	REAL250004905498	0	35	0.0	-31.21	282.00	0.68	-30.53
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)NC=N1	REAL250004905499	0	32	0.0	-21.42	261.12	3.61	-17.81
CC1CCCN(C(=O)C2=CC(=O)N(C)C=N2)S1(=O)=O	REAL250004905500	0	34	0.0	-27.48	280.90	4.41	-23.07
CCCC(CC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905501	0	40	0.0	-9.73	295.01	4.73	-5.00
CC1CCCN(C(=O)C2C3(CC3)C23CC3)S1(=O)=O	REAL250004905502	0	37	0.0	-19.38	300.92	6.72	-12.66
CC1CCCN(C(=O)CC(C)(C)CC(F)F)S1(=O)=O	REAL250004905503	0	40	0.0	-9.97	301.56	4.82	-5.15
CC1CCCN(C(=O)C2CCC=CCC2)S1(=O)=O	REAL250004905504	0	39	0.0	-9.64	289.42	5.18	-4.46
CCN1C=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1C	REAL250004905505	0	39	0.0	-14.81	309.82	5.32	-9.49
CC1CCCN(C(=O)C[C@@H]2C[C@H]2C2CC2)S1(=O)=O	REAL250004905506	0	39	0.0	-9.99	308.32	6.03	-3.96
C=CC(C)(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905507	0	38	0.0	-9.09	285.65	4.50	-4.59
CC1CCCN(C(=O)C23CC(C(C)(C)C)(C2)C3)S1(=O)=O	REAL250004905508	0	45	0.0	-19.04	341.63	7.18	-11.86
CC1COC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905509	0	36	0.0	-12.23	276.05	3.46	-8.77
CC(C)CN1C=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905510	0	41	0.0	-19.93	326.39	5.81	-14.12
CC1CCCN(C(=O)CC2CC(C)(C)CO2)S1(=O)=O	REAL250004905511	0	42	0.0	-11.49	320.51	4.30	-7.19
CC1CCCN(C(=O)C2CCCC(=O)N2C)S1(=O)=O	REAL250004905512	0	39	0.0	-27.26	298.72	3.41	-23.85
C=C1CCC(C(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905513	0	39	0.0	-19.35	299.60	5.87	-13.48
CC1CCCN(C(=O)C2CCC=CCCC2)S1(=O)=O	REAL250004905514	0	42	0.0	-8.98	296.65	5.60	-3.38
CC1CCCN(C(=O)C2=C3CCCC3=NN2C)S1(=O)=O	REAL250004905515	0	39	0.0	-16.09	310.58	4.01	-12.08
CC1CCCN(C(=O)C2=CC=NN2C2CC2)S1(=O)=O	REAL250004905516	0	36	0.0	-14.66	294.82	3.78	-10.88
CC1=CN=C(F)C=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905517	0	34	0.0	-14.07	281.76	3.06	-11.01
CC(C(=O)N1CCCC(C)S1(=O)=O)C1CCCO1	REAL250004905518	0	39	0.0	-12.67	289.75	4.16	-8.51
CC1CCCN(C(=O)COCC2=CC=CC=N2)S1(=O)=O	REAL250004905519	0	38	0.0	-14.15	311.05	3.91	-10.24
COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905520	0	35	0.0	-15.61	285.95	3.88	-11.73
CC1CCCN(C(=O)[C@H]2CC[C@@H](C(N)=O)C2)S1(=O)=O	REAL250004905521	0	39	0.0	-31.37	304.78	1.50	-29.87
CC1CCCN(C(=O)[C@@H]2CC=CC[C@H]2C)S1(=O)=O	REAL250004905522	0	39	0.0	-9.78	291.84	5.16	-4.62
C#CCSCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905523	0	31	0.0	-13.08	274.10	4.11	-8.97
CC(=O)C1=CN=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905524	0	36	0.0	-21.00	297.55	3.66	-17.34
CC1CCCN(C(=O)C2=NC=CC=N2)S1(=O)=O	REAL250004905525	0	30	0.0	-23.09	253.00	2.94	-20.15
CC1CCCN(C(=O)C2C3CCC(=O)C32)S1(=O)=O	REAL250004905526	0	35	0.0	-14.26	271.97	3.60	-10.66
COC1=NN(C)C=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905527	0	36	0.0	-26.46	298.10	0.80	-25.66
CCOC1C(C)C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905528	0	39	0.0	-23.11	312.09	4.40	-18.71
CC1CCCN(C(=O)C2=CN(C)C(=O)N2C)S1(=O)=O	REAL250004905529	0	36	0.0	-23.01	297.58	3.86	-19.15
CC1CCCN(C(=O)CC2=CON=C2)S1(=O)=O	REAL250004905530	0	31	0.0	-13.12	258.79	2.59	-10.53
CC1CCCN(C(=O)CCN2C=NN=N2)S1(=O)=O	REAL250004905531	0	33	0.0	-17.06	274.74	2.36	-14.70
CC1CCCN(C(=O)C=CC2=CN(C)C=N2)S1(=O)=O	REAL250004905532	0	36	0.0	-22.32	299.44	5.95	-16.37
CC1CCCN(C(=O)CC2CC=CCC2)S1(=O)=O	REAL250004905533	0	39	0.0	-9.88	295.76	5.38	-4.50
CC1CCCN(C(=O)CC2CCCC2(F)F)S1(=O)=O	REAL250004905534	0	38	0.0	-13.72	296.47	4.90	-8.82
CC1CCCN(C(=O)C2CC[C@@H]3C[C@@H]3CC2)S1(=O)=O	REAL250004905535	0	42	0.0	-9.76	305.61	5.95	-3.81
CC1=CC=C(C#N)C=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905536	0	36	0.0	-14.08	301.46	5.18	-8.90
CC1=CC(CC(=O)N2CCCC(C)S2(=O)=O)=NO1	REAL250004905537	0	34	0.0	-16.51	279.96	3.39	-13.12
CC1=NOC(CC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905538	0	34	0.0	-13.48	280.68	3.37	-10.11
C=CC(CC)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905539	0	38	0.0	-9.37	295.34	4.80	-4.57
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=NN2C)S1(=O)=O	REAL250004905540	0	39	0.0	-22.69	316.82	4.99	-17.70
CC1CCCN(C(=O)C2=CC3=CC=CN3C=N2)S1(=O)=O	REAL250004905541	0	35	0.0	-21.66	287.61	7.35	-14.31
C=CC1(CC(=O)N2CCCC(C)S2(=O)=O)CCCCC1	REAL250004905542	0	45	0.0	-9.06	320.18	5.97	-3.09
CC(C)N1C=CC(CC(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905543	0	41	0.0	-16.99	326.05	4.33	-12.66
CC1CCCN(C(=O)C2=CN(C3CCC3)N=C2)S1(=O)=O	REAL250004905544	0	39	0.0	-14.13	310.55	3.98	-10.15
CC1CCCN(C(=O)C2=CC3=NC=CC=C3O2)S1(=O)=O	REAL250004905545	0	34	0.0	-20.12	284.56	3.95	-16.17
CC1CCCN(C(=O)C2=CC=NN2C2CCC2)S1(=O)=O	REAL250004905546	0	39	0.0	-14.22	309.86	4.32	-9.90
CC1CCCN(C(=O)C2=CC=CC3=C2OCC3)S1(=O)=O	REAL250004905547	0	37	0.0	-23.73	298.37	4.94	-18.79
CC1=CC(CCC(=O)N2CCCC(C)S2(=O)=O)=NO1	REAL250004905548	0	37	0.0	-13.67	302.12	4.12	-9.55
CC(C)[N@@H+]1CCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905549	0	44	1.0	-31.63	309.36	3.90	-27.73
CC(C)[N@H+]1CCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905549	1	44	1.0	-47.78	322.10	5.63	-42.15
CC(C)N1CCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905549	1	43	0.0	-21.46	320.88	3.57	-17.89
CC1CCCN(C(=O)C=CC2=CN=CC(F)=C2)S1(=O)=O	REAL250004905550	0	35	0.0	-20.92	296.23	4.80	-16.12
CC[C@@H]1OCC[C@H]1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905551	0	39	0.0	-19.80	300.15	3.74	-16.06
CC1=CC=CC=C1C(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905552	0	41	0.0	-11.20	311.31	6.14	-5.06
COC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NC=N1	REAL250004905553	0	34	0.0	-18.02	283.48	2.31	-15.71
COC1=NC=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905554	0	34	0.0	-16.75	282.82	1.03	-15.72
CC1CCCN(C(=O)[C@@H]2CSCC(=O)N2)S1(=O)=O	REAL250004905555	0	34	0.0	-24.41	281.26	1.46	-22.95
CC1CCCN(C(=O)CC(C)(C)C(F)F)S1(=O)=O	REAL250004905556	0	37	0.0	-9.59	286.97	4.27	-5.32
CC1CCCN(C(=O)[C@H]2CCC(=O)N2C)S1(=O)=O	REAL250004905557	0	36	0.0	-29.11	289.08	3.27	-25.84
CC1CCCN(C(=O)C2=CC=C(F)O2)S1(=O)=O	REAL250004905558	0	29	0.0	-14.72	248.80	3.39	-11.33
CC1CCCN(C(=O)C2CCCCC2F)S1(=O)=O	REAL250004905559	0	38	0.0	-12.33	287.92	4.84	-7.49
CC1=CN=C(C(=O)N2CCCC(C)S2(=O)=O)C(C)=C1	REAL250004905560	0	37	0.0	-16.73	299.85	3.55	-13.18
CC1CCCN(C(=O)C2=C3C=COC3=CC=N2)S1(=O)=O	REAL250004905561	0	34	0.0	-20.85	280.88	4.38	-16.47
CC1=CN=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1C	REAL250004905562	0	37	0.0	-18.36	294.42	5.28	-13.08
CC1CCCN(C(=O)C2=CN3CCCCC3=N2)S1(=O)=O	REAL250004905563	0	39	0.0	-19.51	305.37	6.06	-13.45
CC1CCCN(C(=O)C2=CC(C3CC3)=NN2C)S1(=O)=O	REAL250004905564	0	39	0.0	-12.96	309.22	4.18	-8.78
CC1CCCN(C(=O)CC2CCCOCC2)S1(=O)=O	REAL250004905565	0	42	0.0	-10.24	307.73	4.01	-6.23
C=CCN1C=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905566	0	36	0.0	-13.08	299.65	3.50	-9.58
CC1CCCN(C(=O)CC2=CN(C)N=N2)S1(=O)=O	REAL250004905567	0	34	0.0	-19.05	279.81	1.73	-17.32
CC1=NOC(CCC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905568	0	37	0.0	-12.54	302.14	4.18	-8.36
CC1CCCN(C(=O)CC2C(C)(C)C2(C)C)S1(=O)=O	REAL250004905569	0	44	0.0	-9.89	326.71	5.84	-4.05
CC1CCCN(C(=O)C2CC3(C2)CC(C)(C)C3)S1(=O)=O	REAL250004905570	0	45	0.0	-9.45	333.23	6.46	-2.99
CC(C)CC(C(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004905571	0	46	0.0	-8.69	322.46	6.18	-2.51
CC1CCCN(C(=O)C2C3CCC(C3)C2(C)C)S1(=O)=O	REAL250004905572	0	45	0.0	-8.83	314.01	5.87	-2.96
C[C@@H](C(=O)N1CCCC(C)S1(=O)=O)N1C=NN=N1	REAL250004905573	0	33	0.0	-15.34	266.06	1.98	-13.36
CNC(=O)CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905574	0	35	0.0	-15.66	283.41	0.54	-15.12
C=C(F)C1(CC(=O)N2CCCC(C)S2(=O)=O)CCC1	REAL250004905575	0	39	0.0	-10.35	299.92	5.06	-5.29
CC1CCCN(C(=O)C2=CC=C(C#N)C=C2F)S1(=O)=O	REAL250004905576	0	33	0.0	-22.20	289.39	5.52	-16.68
CC1CCCN(C(=O)C2=CC=NC(C(N)=O)=C2)S1(=O)=O	REAL250004905577	0	35	0.0	-20.27	293.26	0.12	-20.15
CC1CCCN(C(=O)C2=CC(C(N)=O)=CC=N2)S1(=O)=O	REAL250004905578	0	35	0.0	-28.57	290.60	0.88	-27.69
CC1CCCN(C(=O)COC2(C)CCCC2)S1(=O)=O	REAL250004905579	0	42	0.0	-12.47	317.37	5.00	-7.47
CC1CCCN(C(=O)CCC2CC(F)(F)C2)S1(=O)=O	REAL250004905580	0	38	0.0	-11.01	306.74	5.22	-5.79
CC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)N=C1F	REAL250004905581	0	34	0.0	-16.64	282.44	4.66	-11.98
CC1CCCN(C(=O)[C@@H]2[C@H]3CCCO[C@H]32)S1(=O)=O	REAL250004905582	0	37	0.0	-17.57	287.36	3.82	-13.75
CC1CCCN(C(=O)CCC2CC2(C)C)S1(=O)=O	REAL250004905583	0	41	0.0	-9.72	316.91	5.69	-4.03
CC1CCCN(C(=O)C2CCOC(C)(C)C2)S1(=O)=O	REAL250004905584	0	42	0.0	-21.11	312.20	4.18	-16.93
CC1CCCN(C(=O)[C@H]2C[C@@H](OC(F)F)C2)S1(=O)=O	REAL250004905585	0	36	0.0	-12.21	293.20	2.87	-9.34
COC1CCCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905586	0	39	0.0	-11.60	293.38	4.67	-6.93
CC1CCCN(C(=O)C2CC3CCCC32)S1(=O)=O	REAL250004905587	0	39	0.0	-8.75	279.37	5.04	-3.71
COC(=O)[C@H]1C[C@@H](C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905588	0	38	0.0	-14.30	302.47	4.19	-10.11
CCC1=NC(C(=O)N2CCCC(C)S2(=O)=O)=CS1	REAL250004905589	0	34	0.0	-17.71	289.22	4.34	-13.37
CC1CCCN(C(=O)C2CCC3CC3CC2)S1(=O)=O	REAL250004905590	0	42	0.0	-9.48	306.87	5.94	-3.54
CC1CCCN(C(=O)CC2CCC=CCC2)S1(=O)=O	REAL250004905591	0	42	0.0	-9.29	309.76	5.89	-3.40
CC1CCCN(C(=O)C2=CCCOCC2)S1(=O)=O	REAL250004905592	0	37	0.0	-11.16	286.80	2.76	-8.40
CC1CCCN(C(=O)C2=CCCC(C)(C)C2)S1(=O)=O	REAL250004905593	0	42	0.0	-10.23	314.36	5.47	-4.76
CC1CCCN(C(=O)C=CC2=CC=CN=C2)S1(=O)=O	REAL250004905594	0	35	0.0	-20.80	289.81	4.73	-16.07
CC1CCCN(C(=O)C2=CC=C(C3CC3)O2)S1(=O)=O	REAL250004905595	0	36	0.0	-17.17	296.12	5.82	-11.35
CC1CCCN(C(=O)CCC2(C)CC2)S1(=O)=O	REAL250004905596	0	38	0.0	-9.72	293.22	4.89	-4.83
CC1CCCN(C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)S1(=O)=O	REAL250004905597	0	40	0.0	-10.40	298.80	5.74	-4.66
CC1CC2CC2CC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905598	0	42	0.0	-19.34	298.52	6.02	-13.32
CC1CCCN(C(=O)C2=CN(C)C=CC2=O)S1(=O)=O	REAL250004905599	0	35	0.0	-34.88	290.46	4.41	-30.47
CC1CCCN(C(=O)CC2=NOC(C3CC3)=C2)S1(=O)=O	REAL250004905600	0	38	0.0	-14.68	311.58	4.96	-9.72
CC1CCCN(C(=O)C=CC2=CC=CC=C2)S1(=O)=O	REAL250004905601	0	36	0.0	-20.35	294.94	6.50	-13.85
CC1CCCN(C(=O)C=CC2=CC=CC(F)=C2)S1(=O)=O	REAL250004905602	0	36	0.0	-22.32	301.34	6.57	-15.75
CC1CCCN(C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)S1(=O)=O	REAL250004905603	0	42	0.0	-9.24	301.43	5.84	-3.40
CC1=NOC=C1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905604	0	34	0.0	-14.27	280.59	3.18	-11.09
CC1CCCN(C(=O)C2=CN3CCOCC3=C2)S1(=O)=O	REAL250004905605	0	38	0.0	-15.22	302.58	3.27	-11.95
COC1(CC(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905606	0	36	0.0	-12.18	285.84	2.86	-9.32
CC1CCCN(C(=O)CC2CCC3CC3C2)S1(=O)=O	REAL250004905607	0	42	0.0	-9.43	311.39	6.08	-3.35
CC1=NSC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905608	0	31	0.0	-19.09	266.33	3.15	-15.94
CC1CCCN(C(=O)C2=C3C=CC=CN3C=N2)S1(=O)=O	REAL250004905609	0	35	0.0	-24.34	286.37	7.15	-17.19
CCOCCOCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905610	0	42	0.0	-13.03	334.80	2.49	-10.54
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2CCCO2)S1(=O)=O	REAL250004905611	0	40	0.0	-11.91	310.18	4.07	-7.84
CC1=CSC(CC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905612	0	35	0.0	-11.19	295.64	4.97	-6.22
CC1CCCN(C(=O)C2CC=CCO2)S1(=O)=O	REAL250004905613	0	34	0.0	-12.52	264.18	3.40	-9.12
CC1CCCN(C(=O)CC2CC(F)C2)S1(=O)=O	REAL250004905614	0	35	0.0	-10.61	278.34	4.38	-6.23
CC1CCCN(C(=O)C2CC3(CC3(F)F)C2)S1(=O)=O	REAL250004905615	0	36	0.0	-9.86	293.29	4.96	-4.90
CC1CCCN(C(=O)C=CC2=NC=CS2)S1(=O)=O	REAL250004905616	0	32	0.0	-17.99	282.56	3.84	-14.15
COC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1C	REAL250004905617	0	39	0.0	-18.32	313.81	5.21	-13.11
COC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CS1	REAL250004905618	0	33	0.0	-22.74	283.70	3.54	-19.20
CC1CCCN(C(=O)C2C(F)(F)C23CCC3)S1(=O)=O	REAL250004905619	0	36	0.0	-10.52	291.87	5.06	-5.46
C=C(C)CCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905620	0	38	0.0	-9.93	301.22	4.99	-4.94
CC1CCCN(C(=O)CCC(=O)N(C)C)S1(=O)=O	REAL250004905621	0	38	0.0	-15.61	300.80	2.49	-13.12
CC1CCCN(C(=O)CCC[N+](=O)[O-])S1(=O)=O	REAL250004905622	0	33	0.0	-13.65	274.40	3.39	-10.26
CCCN1C=C(C(=O)N2CCCC(C)S2(=O)=O)C(C)=N1	REAL250004905623	0	41	0.0	-13.52	329.88	4.25	-9.27
CCCN1N=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1C	REAL250004905624	0	41	0.0	-19.12	326.27	4.89	-14.23
CC1CCCN(C(=O)COCC(F)(F)F)S1(=O)=O	REAL250004905625	0	32	0.0	-13.82	277.95	3.03	-10.79
CCC(C(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004905626	0	40	0.0	-9.73	285.71	4.53	-5.20
CC1CCCN(C(=O)CN2C=C(C#N)C=N2)S1(=O)=O	REAL250004905627	0	33	0.0	-15.77	285.25	3.01	-12.76
CC(=CC(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004905628	0	38	0.0	-17.59	292.75	5.42	-12.17
CC1CCCN(C(=O)CCC2=CON=C2)S1(=O)=O	REAL250004905629	0	34	0.0	-13.30	280.19	3.40	-9.90
CC1CCCN(C(=O)C2C3CCOCC32)S1(=O)=O	REAL250004905630	0	37	0.0	-11.93	277.70	4.33	-7.60
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=NC=C2)S1(=O)=O	REAL250004905631	0	38	0.0	-22.59	308.55	5.56	-17.03
CCC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=C(C)O1	REAL250004905632	0	38	0.0	-13.41	308.16	4.77	-8.64
CCC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=C(C)O1	REAL250004905633	0	38	0.0	-13.39	308.22	4.77	-8.62
CC1OCCC1(F)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905634	0	36	0.0	-15.70	282.29	2.90	-12.80
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=NN(C)C=C2)S1(=O)=O	REAL250004905635	0	39	0.0	-17.29	316.79	4.23	-13.06
CCC(C)(C)CCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905636	0	46	0.0	-9.52	336.25	5.96	-3.56
CCCC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=C(C)O1	REAL250004905637	0	41	0.0	-18.35	328.28	6.28	-12.07
CCC1=C(C(=O)N2CCCC(C)S2(=O)=O)OC=N1	REAL250004905638	0	34	0.0	-18.62	276.75	1.30	-17.32
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)N=CS1	REAL250004905639	0	31	0.0	-18.56	262.42	3.53	-15.03
CC1CCCN(C(=O)C2=CSC3=NC=CN23)S1(=O)=O	REAL250004905640	0	32	0.0	-15.05	281.15	4.02	-11.03
CSC(C(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004905641	0	38	0.0	-10.38	296.27	4.27	-6.11
CC1CCCN(C(=O)C2=CN=C(C(N)=O)C=N2)S1(=O)=O	REAL250004905642	0	34	0.0	-17.02	287.96	-1.01	-18.03
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CC(C)=N1	REAL250004905643	0	37	0.0	-18.75	300.05	4.51	-14.24
CC(C(=O)N1CCCC(C)S1(=O)=O)C1=CC=C(F)C=C1	REAL250004905644	0	38	0.0	-22.25	305.64	6.33	-15.92
CC1CCCN(C(=O)C2CCCC3=NC=NN32)S1(=O)=O	REAL250004905645	0	38	0.0	-14.94	288.03	5.83	-9.11
CCC1=CNC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905646	0	36	0.0	-22.26	289.00	4.36	-17.90
CC1CCCN(C(=O)C=CC2=CC=C(F)N=C2)S1(=O)=O	REAL250004905647	0	35	0.0	-21.88	296.23	4.67	-17.21
CC1CCCN(C(=O)C2=CC3=NC=NN3C=C2)S1(=O)=O	REAL250004905648	0	34	0.0	-21.36	287.84	5.60	-15.76
CC1CCCN(C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)S1(=O)=O	REAL250004905649	0	40	0.0	-21.90	292.71	3.84	-18.06
CCC(CCOC)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905650	0	41	0.0	-11.08	307.18	3.03	-8.05
CC1CCCN(C(=O)CC2=CC=NN2C)S1(=O)=O	REAL250004905651	0	35	0.0	-14.39	284.04	2.70	-11.69
CC1CCCN(C(=O)C2=CC=NN2CCF)S1(=O)=O	REAL250004905652	0	35	0.0	-13.41	290.35	3.07	-10.34
CCC1=C(C(=O)N2CCCC(C)S2(=O)=O)N=CS1	REAL250004905653	0	34	0.0	-17.73	284.16	4.34	-13.39
CC1CCCN(C(=O)C2=CN=C3SC=CN23)S1(=O)=O	REAL250004905654	0	32	0.0	-15.09	276.11	4.31	-10.78
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)CCO1	REAL250004905655	0	34	0.0	-20.11	263.85	3.25	-16.86
CCCN1C=CC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905656	0	38	0.0	-20.04	306.60	5.02	-15.02
CCC(C)N1N=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905657	0	41	0.0	-12.03	318.36	4.30	-7.73
C[C@H](CC(F)(F)F)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905658	0	34	0.0	-9.57	273.30	3.83	-5.74
CCN1C=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905659	0	36	0.0	-13.07	284.89	4.75	-8.32
CC1CCCN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)S1(=O)=O	REAL250004905660	0	36	0.0	-19.64	289.29	5.60	-14.04
CC1CCCN(C(=O)C2=CC3=C(CCCC3)O2)S1(=O)=O	REAL250004905661	0	39	0.0	-17.71	306.23	6.08	-11.63
CC1CCCN(C(=O)CN2CCNC(=O)C2)S1(=O)=O	REAL250004905662	0	38	0.0	-14.66	291.74	-1.84	-16.50
CC1CC(=O)NC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905663	0	36	0.0	-13.61	271.44	0.66	-12.95
CC1CCCN(C(=O)C2CC3(C2)CCOC3)S1(=O)=O	REAL250004905664	0	40	0.0	-11.02	302.26	3.41	-7.61
CC1CCCN(C(=O)C2=CC=C3CCCC3=N2)S1(=O)=O	REAL250004905665	0	38	0.0	-18.51	301.64	5.85	-12.66
CC1CCCN(C(=O)C2=COC3=C2CCCC3)S1(=O)=O	REAL250004905666	0	39	0.0	-13.29	307.25	5.13	-8.16
CCC1(CC)CC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905667	0	44	0.0	-9.15	322.72	5.78	-3.37
CC1CCCN(C(=O)CN2N=CN=N2)S1(=O)=O	REAL250004905668	0	30	0.0	-14.96	254.05	1.30	-13.66
CC1CCCN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(C)C)S1(=O)=O	REAL250004905669	0	42	0.0	-10.27	306.84	5.75	-4.52
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=N2)S1(=O)=O	REAL250004905670	0	38	0.0	-15.35	307.29	4.64	-10.71
CC(C)=CCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905671	0	38	0.0	-10.02	296.75	4.95	-5.07
COC1=CC=NC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905672	0	35	0.0	-21.03	286.77	2.75	-18.28
CC(=O)OCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905673	0	37	0.0	-13.92	302.30	3.96	-9.96
CC1CCCN(C(=O)C2=NN(CCF)C=C2)S1(=O)=O	REAL250004905674	0	35	0.0	-20.56	291.69	4.40	-16.16
CCCC(CC)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905675	0	43	0.0	-9.40	315.87	5.51	-3.89
CC1CCCN(C(=O)C2C(F)(F)C23CC3)S1(=O)=O	REAL250004905676	0	33	0.0	-18.60	281.49	5.39	-13.21
C=CCOC(=O)NCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905677	0	37	0.0	-13.15	308.06	0.74	-12.41
COCC1=C(C(=O)N2CCCC(C)S2(=O)=O)OC=C1	REAL250004905678	0	36	0.0	-19.05	294.81	3.03	-16.02
CC1CCCN(C(=O)C2CC3C=CCC(C3)C2)S1(=O)=O	REAL250004905679	0	43	0.0	-7.60	283.65	5.74	-1.86
COC1=CN=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905680	0	35	0.0	-13.51	286.96	1.79	-11.72
CC1CCCN(C(=O)C[C@H]2COC(=O)N2)S1(=O)=O	REAL250004905681	0	34	0.0	-15.42	275.47	-0.44	-15.86
CC1=CNC(CCC(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905682	0	38	0.0	-14.57	306.52	3.27	-11.30
CC1CCCN(C(=O)COC2CCCOC2)S1(=O)=O	REAL250004905683	0	40	0.0	-12.69	311.37	2.85	-9.84
CC1=CC(CCC(=O)N2CCCC(C)S2(=O)=O)=NN1C	REAL250004905684	0	41	0.0	-15.99	327.48	4.15	-11.84
CC1CCCN(C(=O)C2=NN(C)C(F)=C2)S1(=O)=O	REAL250004905685	0	32	0.0	-17.84	270.26	3.36	-14.48
CC1CCCN(C(=O)C2C(C)(C)C2(F)F)S1(=O)=O	REAL250004905686	0	35	0.0	-10.06	280.32	4.23	-5.83
CC1CCCN(C(=O)C(F)CC2CC2)S1(=O)=O	REAL250004905687	0	35	0.0	-17.71	284.23	5.37	-12.34
CC1CCCN(C(=O)C2=NC=C(Cl)C=N2)S1(=O)=O	REAL250004905688	0	30	0.0	-19.18	269.49	3.53	-15.65
CC1CCCN(C(=O)C2COC(=O)N2)S1(=O)=O	REAL250004905689	0	31	0.0	-30.85	257.45	-0.46	-31.31
CC1CCCN(C(=O)[C@H]2COC(=O)N2)S1(=O)=O	REAL250004905690	0	31	0.0	-30.10	257.43	-0.49	-30.59
CCC(CC(=O)N1CCCC(C)S1(=O)=O)C1CC1	REAL250004905691	0	41	0.0	-9.37	311.79	5.69	-3.68
CC(=CC1CC1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905692	0	36	0.0	-10.63	287.75	4.80	-5.83
CC1CCCN(C(=O)C2CC3(CC(=O)N3)C2)S1(=O)=O	REAL250004905693	0	37	0.0	-14.18	293.88	0.38	-13.80
CC1CCCN(C(=O)C2CCC3=NN=NN3C2)S1(=O)=O	REAL250004905694	0	37	0.0	-16.21	288.74	2.31	-13.90
CC1CCCN(C(=O)CCOC2CC2)S1(=O)=O	REAL250004905695	0	36	0.0	-11.06	289.69	3.03	-8.03
COCN1N=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905696	0	36	0.0	-16.46	297.41	0.63	-15.83
CC1CCCN(C(=O)CN2N=NN=C2C2CC2)S1(=O)=O	REAL250004905697	0	37	0.0	-19.49	305.58	3.02	-16.47
CC1CCCN(C(=O)C=CC2=CC=NC=N2)S1(=O)=O	REAL250004905698	0	34	0.0	-19.41	287.30	4.80	-14.61
CC1CCCN(C(=O)[C@H]2C[C@](O)(C#N)C2)S1(=O)=O	REAL250004905699	0	34	0.0	-11.80	278.98	0.42	-11.38
CC1CCCN(C(=O)C(F)CC2CCCC2)S1(=O)=O	REAL250004905700	0	41	0.0	-20.54	314.63	6.34	-14.20
CC1CCCN(C(=O)C2CC3(C2)CCCO3)S1(=O)=O	REAL250004905701	0	40	0.0	-13.37	302.18	4.10	-9.27
CC1CCCN(C(=O)[C@H]2CCC3=CC=CC=C32)S1(=O)=O	REAL250004905702	0	39	0.0	-12.11	300.08	6.25	-5.86
CC1CCCN(C(=O)C2CCC3(CCC3)CC2)S1(=O)=O	REAL250004905703	0	45	0.0	-9.32	326.57	6.40	-2.92
COC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CC(C)=N1	REAL250004905704	0	38	0.0	-14.55	311.24	1.65	-12.90
COCCC(C)(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905705	0	44	0.0	-9.97	324.89	3.65	-6.32
CCSC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905706	0	35	0.0	-12.49	283.18	4.25	-8.24
CC1CCCN(C(=O)CC2COCCO2)S1(=O)=O	REAL250004905707	0	37	0.0	-13.01	288.77	2.15	-10.86
CC1CCCN(C(=O)CC(C)(C)C(C)(F)F)S1(=O)=O	REAL250004905708	0	40	0.0	-11.05	300.74	4.65	-6.40
CCC1(C)CC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905709	0	41	0.0	-9.27	305.46	5.20	-4.07
CC(CC(=O)N1CCCC(C)S1(=O)=O)C(F)F	REAL250004905710	0	34	0.0	-10.23	273.43	3.80	-6.43
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=C(C)C=N1	REAL250004905711	0	37	0.0	-13.09	298.12	3.69	-9.40
CC1CCCN(C(=O)C2CCCC3=CC=NN32)S1(=O)=O	REAL250004905712	0	39	0.0	-22.15	305.68	4.59	-17.56
CC1CCCN(C(=O)C2=CN=C3CCCC3=C2)S1(=O)=O	REAL250004905713	0	38	0.0	-17.98	301.75	5.02	-12.96
CC1CCCN(C(=O)CC2OCCC2(C)C)S1(=O)=O	REAL250004905714	0	42	0.0	-12.56	313.99	4.12	-8.44
CCC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)C(C)=N1	REAL250004905715	0	39	0.0	-12.96	314.16	3.28	-9.68
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NC(C)=N1	REAL250004905716	0	36	0.0	-17.22	294.68	4.36	-12.86
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=NS1	REAL250004905717	0	31	0.0	-12.58	268.15	2.64	-9.94
CC1CCCN(C(=O)C=CC2=CN=CC=N2)S1(=O)=O	REAL250004905718	0	34	0.0	-20.26	287.16	3.14	-17.12
CC1CCCN(C(=O)C2=CN=C(F)C(F)=C2)S1(=O)=O	REAL250004905719	0	31	0.0	-11.31	270.12	2.52	-8.79
CC1CCCN(C(=O)[C@@H]2CCC3=CC=CC=C32)S1(=O)=O	REAL250004905720	0	39	0.0	-11.76	302.46	6.21	-5.55
CC1CCCN(C(=O)C2=NN(CC#N)C=C2)S1(=O)=O	REAL250004905721	0	33	0.0	-27.21	284.52	3.99	-23.22
CC1CCCN(C(=O)C2=CC=C3CCOC3=C2)S1(=O)=O	REAL250004905722	0	37	0.0	-18.75	297.27	4.87	-13.88
CC1CCCN(C(=O)CC2C[C@@H]3COC[C@H]23)S1(=O)=O	REAL250004905723	0	40	0.0	-10.84	300.74	3.40	-7.44
CC1CCCN(C(=O)CN2N=NC(C3CC3)=N2)S1(=O)=O	REAL250004905724	0	37	0.0	-15.56	307.52	2.67	-12.89
CCN1C=NC(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905725	0	34	0.0	-24.84	279.98	5.20	-19.64
CC1CCCN(C(=O)C2=CC=NN2CC#N)S1(=O)=O	REAL250004905726	0	33	0.0	-16.81	284.62	2.63	-14.18
CC(C)CC(F)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905727	0	37	0.0	-19.15	289.44	5.08	-14.07
C=C(Cl)CCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905728	0	32	0.0	-9.78	275.13	4.08	-5.70
CC(CC1CCC1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905729	0	41	0.0	-9.18	303.19	5.74	-3.44
CC1CCCN(C(=O)CCCC2CCC2)S1(=O)=O	REAL250004905730	0	41	0.0	-9.75	315.03	5.84	-3.91
CC1CCCN(C(=O)C2CCC[N@H+](C)C2)S1(=O)=O	REAL250004905731	0	41	1.0	-37.27	298.96	4.42	-32.85
CC1CCCN(C(=O)C2CCC[N@@H+](C)C2)S1(=O)=O	REAL250004905731	1	41	1.0	-43.52	296.59	5.24	-38.28
CC(CN1C=CN=C1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905732	0	38	0.0	-20.54	301.32	5.85	-14.69
CC1CCCN(C(=O)C2=CN=C3OC=CC3=C2)S1(=O)=O	REAL250004905733	0	34	0.0	-15.69	284.77	1.60	-14.09
C=CCC(C)(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905734	0	41	0.0	-8.92	306.15	5.20	-3.72
CCC(CC(=O)N1CCCC(C)S1(=O)=O)OC	REAL250004905735	0	38	0.0	-10.20	292.51	3.44	-6.76
CCC(CC(=O)N1CCCC(C)S1(=O)=O)C1CCC1	REAL250004905736	0	44	0.0	-9.32	323.70	6.07	-3.25
CC1=NC=CC=C1C=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905737	0	38	0.0	-22.45	307.65	5.23	-17.22
CC1=CN=CC=C1C=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905738	0	38	0.0	-21.57	307.80	5.28	-16.29
CC(=CC1=CC=CS1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905739	0	36	0.0	-19.90	295.53	5.62	-14.28
CC1CCCN(C(=O)C2CC3CCC(C3)C2)S1(=O)=O	REAL250004905740	0	42	0.0	-7.73	288.61	4.72	-3.01
CC1CCCN(C(=O)C2CC(=O)C2(C)C)S1(=O)=O	REAL250004905741	0	37	0.0	-10.37	285.05	3.72	-6.65
CC(C)[C@@H]1C[C@H]1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905742	0	38	0.0	-10.00	296.36	4.90	-5.10
CCCC1=C(C(=O)N2CCCC(C)S2(=O)=O)OC=N1	REAL250004905743	0	37	0.0	-18.64	298.25	2.07	-16.57
CC1=CC=C(C)C(C(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905744	0	37	0.0	-17.09	299.97	3.53	-13.56
CC1CCCN(C(=O)[C@H]2C[C@H](N3C=CN=N3)C2)S1(=O)=O	REAL250004905745	0	38	0.0	-13.58	295.45	2.98	-10.60
CC1CCCN(C(=O)C2=C3C=CNC3=CN=C2)S1(=O)=O	REAL250004905746	0	35	0.0	-22.13	289.92	3.32	-18.81
CC1CCCN(C(=O)CC2CCCC(C#N)C2)S1(=O)=O	REAL250004905747	0	42	0.0	-17.61	320.09	5.47	-12.14
CC1CCCN(C(=O)[C@@H]2CC=CCC2)S1(=O)=O	REAL250004905748	0	36	0.0	-18.87	278.24	5.30	-13.57
CC1CCCN(C(=O)CC2CC(=O)C2)S1(=O)=O	REAL250004905749	0	34	0.0	-13.05	274.45	3.36	-9.69
CC1CCCN(C(=O)C2=CC=CC3=CN=NN32)S1(=O)=O	REAL250004905750	0	34	0.0	-18.87	285.05	2.74	-16.13
CC1=CC=CN=C1C=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905751	0	38	0.0	-19.30	309.95	5.50	-13.80
CCC1=CSC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905752	0	35	0.0	-17.72	290.55	5.37	-12.35
CC(C)C1CC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905753	0	41	0.0	-9.74	309.52	5.47	-4.27
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NNC1=O	REAL250004905754	0	34	0.0	-17.35	280.37	1.69	-15.66
CC1CCCN(C(=O)C2=C3C=CC=CN3N=N2)S1(=O)=O	REAL250004905755	0	34	0.0	-21.64	281.78	3.93	-17.71
CC1CCCN(C(=O)CC2=CN=CN=C2)S1(=O)=O	REAL250004905756	0	33	0.0	-13.15	273.45	3.20	-9.95
CC1CCCN(C(=O)C=CC2=CC=CC=C2)S1(=O)=O	REAL250004905757	0	36	0.0	-20.35	294.94	6.50	-13.85
CC1CCCN(C(=O)C2=CSC3=CN=CN32)S1(=O)=O	REAL250004905758	0	32	0.0	-13.11	280.64	4.67	-8.44
CC1=NC(C#N)=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905759	0	35	0.0	-12.53	297.28	3.33	-9.20
CC1CCCN(C(=O)C2=CC3=CC=CC=C3C2)S1(=O)=O	REAL250004905760	0	37	0.0	-21.70	296.32	6.79	-14.91
CC1CCCN(C(=O)C2CC(C)(F)C2)S1(=O)=O	REAL250004905761	0	35	0.0	-11.11	274.53	4.28	-6.83
CCSCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905762	0	32	0.0	-11.66	268.32	3.58	-8.08
CC1CCCN(C(=O)C2=CN=CN(C)C2=O)S1(=O)=O	REAL250004905763	0	34	0.0	-22.24	275.30	4.33	-17.91
C=CCC(CC(C)C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905764	0	44	0.0	-9.84	327.55	5.93	-3.91
CC1CCC(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905765	0	36	0.0	-11.92	276.70	3.59	-8.33
CC1CCCN(C(=O)C2=CN=C3N=CC=CN23)S1(=O)=O	REAL250004905766	0	34	0.0	-23.09	285.39	5.22	-17.87
C#CC1=CC=CC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905767	0	34	0.0	-12.94	289.84	5.49	-7.45
C[C@@H](C(=O)N1CCCC(C)S1(=O)=O)C1=CC=C(F)C=C1	REAL250004905768	0	38	0.0	-10.36	300.70	5.70	-4.66
CC1CCCN(C(=O)C2CC3(CC3F)C2)S1(=O)=O	REAL250004905769	0	36	0.0	-11.34	287.40	4.96	-6.38
CC1=CC=CC([C@@H](C)C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905770	0	41	0.0	-9.67	317.89	6.45	-3.22
COC1=CC(C)=C(C(=O)N2CCCC(C)S2(=O)=O)C=N1	REAL250004905771	0	38	0.0	-13.44	308.66	1.49	-11.95
CC1CCCN(C(=O)C[C@@H]2CC=CCC2)S1(=O)=O	REAL250004905772	0	39	0.0	-9.83	295.64	5.39	-4.44
COCCOCC=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905773	0	40	0.0	-23.78	327.27	2.89	-20.89
CC1=CCC(C(=O)N2CCCC(C)S2(=O)=O)CC1	REAL250004905774	0	39	0.0	-18.21	299.68	6.00	-12.21
CC[C@H](CC(=O)N1CCCC(C)S1(=O)=O)C(C)C	REAL250004905775	0	43	0.0	-8.99	306.90	5.16	-3.83
CC1=C(CC(=O)N2CCCC(C)S2(=O)=O)SC=C1	REAL250004905776	0	35	0.0	-12.06	293.21	4.88	-7.18
CC1CCCN(C(=O)CC23CC(C2)C3)S1(=O)=O	REAL250004905777	0	36	0.0	-10.00	277.54	4.91	-5.09
CCC(C(=O)N1CCCC(C)S1(=O)=O)N1C=NC=N1	REAL250004905778	0	37	0.0	-13.18	293.14	5.60	-7.58
CC1=NN(CC(=O)N2CCCC(C)S2(=O)=O)C(C)=C1C	REAL250004905779	0	41	0.0	-15.35	325.32	4.16	-11.19
CC1CCCN(C(=O)C=CC2CCCO2)S1(=O)=O	REAL250004905780	0	37	0.0	-21.03	295.13	3.86	-17.17
CCC=CC=CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905781	0	36	0.0	-18.86	294.69	5.81	-13.05
CC1CCCN(C(=O)C2=CN3N=CC=C3C=C2)S1(=O)=O	REAL250004905782	0	35	0.0	-16.84	290.48	4.05	-12.79
CC1CCCN(C(=O)C2CCCC3=NN=CN32)S1(=O)=O	REAL250004905783	0	38	0.0	-17.74	295.11	5.15	-12.59
CCN1C(=O)CCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905784	0	39	0.0	-13.63	300.67	3.09	-10.54
CC1CCCN(C(=O)CC2CC=CC2)S1(=O)=O	REAL250004905785	0	36	0.0	-9.79	279.81	4.74	-5.05
CC1CCCN(C(=O)C2=CC=NC3=C2CCC3)S1(=O)=O	REAL250004905786	0	38	0.0	-18.75	302.25	5.16	-13.59
COC(C(=O)N1CCCC(C)S1(=O)=O)C1=CC=CN=C1	REAL250004905787	0	38	0.0	-14.37	303.75	3.43	-10.94
CC1CCCN(C(=O)CCC2=CC=CC(=O)N2)S1(=O)=O	REAL250004905788	0	38	0.0	-16.80	309.85	2.78	-14.02
CC1CCCN(C(=O)C2CCOC(=O)CC2)S1(=O)=O	REAL250004905789	0	38	0.0	-14.45	286.33	3.88	-10.57
CC1CCCN(C(=O)CCCCCF)S1(=O)=O	REAL250004905790	0	37	0.0	-11.12	294.88	4.69	-6.43
CCN1N=NC(C(=O)N2CCCC(C)S2(=O)=O)=C1C	REAL250004905791	0	37	0.0	-17.16	296.72	3.20	-13.96
CC1CCCN(C(=O)C2CC(=O)CO2)S1(=O)=O	REAL250004905792	0	32	0.0	-12.62	258.59	1.82	-10.80
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CN(C)C1=O	REAL250004905793	0	38	0.0	-16.18	307.96	3.77	-12.41
CC1=NN=NN1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905794	0	33	0.0	-16.97	274.63	1.54	-15.43
CC1CCCN(C(=O)CC2CC(C(F)F)C2)S1(=O)=O	REAL250004905795	0	38	0.0	-10.95	305.51	5.16	-5.79
CC1CCCN(C(=O)CC2=CN=NN2C)S1(=O)=O	REAL250004905796	0	34	0.0	-16.26	278.20	1.51	-14.75
CC1CCCN(C(=O)[C@]23C[C@H]2[C@H](F)C3)S1(=O)=O	REAL250004905797	0	33	0.0	-11.98	265.66	4.25	-7.73
CC1CCCN(C(=O)C2=NC=C(F)C=N2)S1(=O)=O	REAL250004905798	0	30	0.0	-19.55	259.11	3.12	-16.43
CC1CCCN(C(=O)C2=CC=NN2CC2CC2)S1(=O)=O	REAL250004905799	0	39	0.0	-11.84	311.06	4.59	-7.25
CC1CCCN(C(=O)C2CCOCC2(C)C)S1(=O)=O	REAL250004905800	0	42	0.0	-9.31	298.65	3.26	-6.05
CC1CCCN(C(=O)C2=CC=CC3=NN=CN32)S1(=O)=O	REAL250004905801	0	34	0.0	-17.29	284.49	5.40	-11.89
CC1CCCN(C(=O)C2CCC(F)(F)CO2)S1(=O)=O	REAL250004905802	0	36	0.0	-12.64	284.05	3.68	-8.96
CC1=NN(CC(=O)N2CCCC(C)S2(=O)=O)N=N1	REAL250004905803	0	33	0.0	-15.69	276.04	1.16	-14.53
CC1CCCN(C(=O)C2=CC=C3C=COC3=C2)S1(=O)=O	REAL250004905804	0	35	0.0	-20.93	289.17	5.37	-15.56
CC1=C(C)NC(=O)C(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905805	0	38	0.0	-21.88	299.35	3.95	-17.93
CCN1N=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1C	REAL250004905806	0	38	0.0	-20.25	305.75	4.77	-15.48
CC1CCCN(C(=O)CC2CC3CC3C2)S1(=O)=O	REAL250004905807	0	39	0.0	-9.67	297.68	5.60	-4.07
CCCN1C=CC=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905808	0	39	0.0	-12.80	306.39	5.49	-7.31
CC1CCCN(C(=O)C2=CN3N=NC=C3C=C2)S1(=O)=O	REAL250004905809	0	34	0.0	-22.70	287.96	3.67	-19.03
CC1CCCN(C(=O)CCNC2=CN=CN=C2)S1(=O)=O	REAL250004905810	0	38	0.0	-12.76	308.72	2.17	-10.59
CC1CCCN(C(=O)CC2CC3(CCC3)C2)S1(=O)=O	REAL250004905811	0	42	0.0	-9.66	320.55	6.12	-3.54
CC1CCCN(C(=O)C2CCC3=CC=NN3C2)S1(=O)=O	REAL250004905812	0	39	0.0	-20.95	306.29	4.48	-16.47
CC1CCCN(C(=O)COC2=CN(C)N=C2)S1(=O)=O	REAL250004905813	0	36	0.0	-15.75	297.53	2.90	-12.85
CC1CCCN(C(=O)C=CC2=CC=NC=C2)S1(=O)=O	REAL250004905814	0	35	0.0	-21.26	289.80	4.77	-16.49
CC1CCCN(C(=O)C2CC(=O)CC23CCC3)S1(=O)=O	REAL250004905815	0	41	0.0	-10.88	309.16	4.43	-6.45
CC1CCCN(C(=O)C2CC3=CC=CN=C3C2)S1(=O)=O	REAL250004905816	0	38	0.0	-21.53	301.94	5.16	-16.37
CC1CCCN(C(=O)C2COC(=O)O2)S1(=O)=O	REAL250004905817	0	30	0.0	-32.13	252.64	2.98	-29.15
CC(C(=O)N1CCCC(C)S1(=O)=O)C1CCOC1	REAL250004905818	0	39	0.0	-18.61	297.66	3.42	-15.19
CC1CCCN(C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)S1(=O)=O	REAL250004905819	0	36	0.0	-9.91	271.98	4.75	-5.16
CC1CCCN(C(=O)C2COC3COCC32)S1(=O)=O	REAL250004905820	0	38	0.0	-12.80	278.62	0.84	-11.96
CC1=CC=NC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905821	0	34	0.0	-18.64	277.18	4.76	-13.88
CC1CCOC1CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905822	0	39	0.0	-12.61	294.25	3.61	-9.00
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NN1C	REAL250004905823	0	35	0.0	-20.88	283.94	3.90	-16.98
C=C1CC2(C1)CC(C(=O)N1CCCC(C)S1(=O)=O)C2	REAL250004905824	0	40	0.0	-9.67	309.32	5.96	-3.71
CC1CCCN(C(=O)C2CCC3C2C3(F)F)S1(=O)=O	REAL250004905825	0	36	0.0	-10.11	284.33	4.91	-5.20
CC1CCCN(C(=O)CC23CCC(CC2)C3)S1(=O)=O	REAL250004905826	0	42	0.0	-9.52	307.14	5.78	-3.74
CCCOCCCC(=O)N1CCCC(C)S1(=O)=O	REAL250004905827	0	41	0.0	-11.18	322.32	3.83	-7.35
CC1CCCN(C(=O)C2=CN3C=NN=C3C=N2)S1(=O)=O	REAL250004905828	0	33	0.0	-20.05	276.55	5.36	-14.69
CC(C)C(C)C(C)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905829	0	46	0.0	-9.21	328.89	5.70	-3.51
CO[C@@H]1C[C@@]2(C(=O)N3CCCC(C)S3(=O)=O)C[C@@H]12	REAL250004905830	0	37	0.0	-12.72	292.51	3.14	-9.58
CC1CCCN(C(=O)C2CCC(C)(C)OC2)S1(=O)=O	REAL250004905831	0	42	0.0	-18.13	311.67	4.15	-13.98
CC1CCCN(C(=O)CC2(C)CCCO2)S1(=O)=O	REAL250004905832	0	39	0.0	-11.32	291.17	3.89	-7.43
COC1=CC=CC(CC(=O)N2CCCC(C)S2(=O)=O)=N1	REAL250004905833	0	38	0.0	-15.78	309.46	2.20	-13.58
CC1CCCN(C(=O)C2C3C4CC2C(=O)C43)S1(=O)=O	REAL250004905834	0	36	0.0	-18.22	283.88	4.94	-13.28
CC1CCCN(C(=O)C2=CC=CN3N=NC=C23)S1(=O)=O	REAL250004905835	0	34	0.0	-16.72	285.66	2.80	-13.92
CC1CCCN(C(=O)CC2CC3(CC3)C2)S1(=O)=O	REAL250004905836	0	39	0.0	-9.87	304.00	5.66	-4.21
CC1=NN(C)C(CC(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905837	0	38	0.0	-15.37	305.98	3.28	-12.09
CCC(C)CC(C)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905838	0	43	0.0	-19.22	317.42	6.00	-13.22
CC1CCCN(C(=O)C2CC23CC(C)(C)C3)S1(=O)=O	REAL250004905839	0	42	0.0	-19.06	323.97	6.75	-12.31
CC1CCCN(C(=O)C2CCCC23CCC3)S1(=O)=O	REAL250004905840	0	42	0.0	-9.42	306.66	5.77	-3.65
CC1CCCN(C(=O)[C@@H]2CC2(F)F)S1(=O)=O	REAL250004905841	0	29	0.0	-12.74	245.84	3.14	-9.60
CC1=NN=C2CC(C(=O)N3CCCC(C)S3(=O)=O)CN12	REAL250004905842	0	38	0.0	-17.64	298.37	4.69	-12.95
CC1CCCN(C(=O)[C@H]2CC2(F)F)S1(=O)=O	REAL250004905843	0	29	0.0	-12.75	245.89	3.14	-9.61
CC1CCCN(C(=O)CC23CC(C)(C2)OC3)S1(=O)=O	REAL250004905844	0	40	0.0	-12.26	306.49	3.41	-8.85
CC1CCCN(C(=O)C2=CN=C3C=CC=CN23)S1(=O)=O	REAL250004905845	0	35	0.0	-18.35	288.91	4.51	-13.84
CC1CCCN(C(=O)[C@@H]2C[C@@H]3CCCCC[C@H]23)S1(=O)=O	REAL250004905846	0	45	0.0	-8.92	318.30	6.30	-2.62
C[C@@H]1C[C@@]2(C(=O)N3CCCC(C)S3(=O)=O)C[C@@H]12	REAL250004905847	0	36	0.0	-10.34	280.12	4.80	-5.54
CC1CCCN(C(=O)CCC23CCC(CC2)C3)S1(=O)=O	REAL250004905848	0	45	0.0	-9.54	332.37	6.51	-3.03
CC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)C=C1C#N	REAL250004905849	0	35	0.0	-12.28	297.62	3.40	-8.88
CC1CCCN(C(=O)[C@@H]2CCC(=O)O2)S1(=O)=O	REAL250004905850	0	32	0.0	-32.11	261.94	3.83	-28.28
CC1CCCN(C(=O)C(F)C2CCC2)S1(=O)=O	REAL250004905851	0	35	0.0	-20.31	276.91	5.03	-15.28
CC1CCCN(C(=O)C(F)C2CCOC2)S1(=O)=O	REAL250004905852	0	36	0.0	-19.91	283.13	3.00	-16.91
CCC1(C)CCC(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905853	0	42	0.0	-24.16	317.00	5.13	-19.03
CC1CCCN(C(=O)C2CC3(CCC3)CO2)S1(=O)=O	REAL250004905854	0	40	0.0	-23.91	306.07	4.82	-19.09
CC1CCCN(C(=O)C2CC3(CC(F)C3)C2)S1(=O)=O	REAL250004905855	0	39	0.0	-9.68	303.72	5.44	-4.24
CC1CCCN(C(=O)C2=CC3=CN=NN3C=C2)S1(=O)=O	REAL250004905856	0	34	0.0	-17.10	284.63	2.90	-14.20
CC1CCCN(C(=O)C23CC(C2)OC3)S1(=O)=O	REAL250004905857	0	34	0.0	-19.39	264.54	2.60	-16.79
CC1CCCN(C(=O)C2=CC=C(CCF)C=C2)S1(=O)=O	REAL250004905858	0	38	0.0	-12.04	311.58	5.85	-6.19
CC1CCCN(C(=O)C2CC3=CSC=C3C2)S1(=O)=O	REAL250004905859	0	36	0.0	-19.71	297.64	5.91	-13.80
COC1=CN=NC(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905860	0	34	0.0	-17.38	280.49	1.95	-15.43
CC1CCCN(C(=O)[C@@H]2C[C@H]2C(C)(F)F)S1(=O)=O	REAL250004905861	0	35	0.0	-18.20	289.39	5.31	-12.89
CC1CC(=O)NCC1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905862	0	39	0.0	-14.09	295.51	1.27	-12.82
CC1CCCN(C(=O)C2(F)C(C)(C)C2(C)C)S1(=O)=O	REAL250004905863	0	41	0.0	-12.35	305.15	5.17	-7.18
C[C@@H]1OCC[C@@H]1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905864	0	36	0.0	-11.40	267.70	2.10	-9.30
CC1CCCN(C(=O)CC2COC(C)(C)C2)S1(=O)=O	REAL250004905865	0	42	0.0	-10.92	319.57	3.76	-7.16
CC1CCCN(C(=O)C2CCCCC(=O)C2)S1(=O)=O	REAL250004905866	0	40	0.0	-13.14	296.40	5.05	-8.09
COC1(C#N)CC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905867	0	37	0.0	-11.80	298.01	2.66	-9.14
CC1CCCN(C(=O)C2CCC3(CCC3)O2)S1(=O)=O	REAL250004905868	0	40	0.0	-24.48	307.43	5.05	-19.43
CC1CCCN(C(=O)C2CCCC(C)CC2)S1(=O)=O	REAL250004905869	0	44	0.0	-18.44	316.96	6.33	-12.11
CC1CCCN(C(=O)C2=CC=C3CCC3=C2)S1(=O)=O	REAL250004905870	0	36	0.0	-13.10	290.20	5.68	-7.42
CC1CCCN(C(=O)[C@@H]2C[C@@H]2C(F)F)S1(=O)=O	REAL250004905871	0	32	0.0	-12.33	261.02	3.92	-8.41
CC1CCCN(C(=O)C2=NC3=NC=CN3C=C2)S1(=O)=O	REAL250004905872	0	34	0.0	-21.05	282.25	7.00	-14.05
CC1=NNC(C(=O)N2CCCC(C)S2(=O)=O)=C1Cl	REAL250004905873	0	32	0.0	-16.12	283.29	2.74	-13.38
CC1=C(Cl)C(C(=O)N2CCCC(C)S2(=O)=O)=NN1	REAL250004905873	1	32	0.0	-20.38	277.60	3.08	-17.30
CC1CCCN(C(=O)CCC(C)(C)C#N)S1(=O)=O	REAL250004905874	0	38	0.0	-13.08	299.81	4.30	-8.78
CC1CCCN(C(=O)C2CC(C3CCC3)C2)S1(=O)=O	REAL250004905875	0	42	0.0	-9.76	317.52	6.29	-3.47
CC1CCCN(C(=O)C2CCCC3(CCC3)C2)S1(=O)=O	REAL250004905876	0	45	0.0	-19.53	329.97	7.03	-12.50
CC1CCCN(C(=O)C2=CC=CC3=C2COC3)S1(=O)=O	REAL250004905877	0	37	0.0	-12.67	298.33	3.59	-9.08
CC1CC(C(=O)N2CCCC(C)S2(=O)=O)CCS1	REAL250004905878	0	39	0.0	-10.56	301.91	5.18	-5.38
CC1CCCN(C(=O)CCC(C)(C)F)S1(=O)=O	REAL250004905879	0	37	0.0	-11.46	289.30	4.30	-7.16
COC1CC(CCC(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905880	0	42	0.0	-11.49	326.97	4.01	-7.48
CCC1=C(C)C(C(=O)N2CCCC(C)S2(=O)=O)=NO1	REAL250004905881	0	37	0.0	-16.39	297.64	5.06	-11.33
CC1CCCN(C(=O)CN2C=NC=N2)S1(=O)=O	REAL250004905882	0	31	0.0	-17.44	258.77	4.00	-13.44
COCC(C)(O)CC(=O)N1CCCC(C)S1(=O)=O	REAL250004905883	0	39	0.0	-13.29	303.08	0.67	-12.62
CCC1=C(C(=O)N2CCCC(C)S2(=O)=O)C=CS1	REAL250004905884	0	35	0.0	-17.50	292.17	5.47	-12.03
CC1CCCN(C(=O)[C@H]2C[C@H]([NH+](C)C)C2)S1(=O)=O	REAL250004905885	0	41	1.0	-36.22	306.52	4.59	-31.63
CCCC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=NN1C	REAL250004905886	0	41	0.0	-20.11	326.67	5.41	-14.70
CCCC1=NN(C)C(C(=O)N2CCCC(C)S2(=O)=O)=C1	REAL250004905887	0	41	0.0	-14.33	328.52	4.18	-10.15
CC1=C(C2CC2)ON=C1C(=O)N1CCCC(C)S1(=O)=O	REAL250004905888	0	38	0.0	-16.28	308.17	5.81	-10.47
CC1CCCN(C(=O)C(F)C2CCOCC2)S1(=O)=O	REAL250004905889	0	39	0.0	-10.54	300.17	3.09	-7.45
CC1CCCN(C(=O)C2CC(=O)NC2(C)C)S1(=O)=O	REAL250004905890	0	39	0.0	-12.82	294.67	1.18	-11.64
CC1CCCN(C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)S1(=O)=O	REAL250004905891	0	37	0.0	-27.47	288.49	1.77	-25.70
CC1CC(CC(=O)N2CCCC(C)S2(=O)=O)C(C)O1	REAL250004905892	0	42	0.0	-9.86	314.65	3.64	-6.22
CC1CCCN(C(=O)C2=COC(Cl)=C2)S1(=O)=O	REAL250004905893	0	29	0.0	-19.36	259.00	3.76	-15.60
CC1=C(C(=O)N2CCCC(C)S2(=O)=O)SC(F)=C1	REAL250004905894	0	32	0.0	-17.25	282.84	5.07	-12.18
CC1CCCN(C(=O)[C@@H]2[C@H](C(F)F)C2(C)C)S1(=O)=O	REAL250004905895	0	38	0.0	-8.89	297.73	4.79	-4.10
CC1CCCN(C(=O)C2=CC(C3CC3)=CC=N2)S1(=O)=O	REAL250004905896	0	38	0.0	-18.27	305.15	6.18	-12.09
COC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)C(C)=N1	REAL250004905897	0	37	0.0	-13.80	302.93	-0.60	-14.40
CC(CC1=CC=NC=C1)C(=O)N1CCCC(C)S1(=O)=O	REAL250004905898	0	40	0.0	-12.02	311.67	4.67	-7.35
CC1CCCN(C(=O)C2C3C4CC2CC43)S1(=O)=O	REAL250004905899	0	37	0.0	-20.51	280.72	5.78	-14.73
CC1CCCN(C(=O)C2CC(N3C=CN=C3)C2)S1(=O)=O	REAL250004905900	0	39	0.0	-13.70	305.74	5.62	-8.08
CC1CCCN(C(=O)C2CCCN3C=NN=C23)S1(=O)=O	REAL250004905901	0	38	0.0	-21.88	290.88	5.40	-16.48
CC1CCCN(C(=O)C=CC2CCC2)S1(=O)=O	REAL250004905902	0	36	0.0	-19.42	287.01	5.72	-13.70
CC1=CC(C(=O)N2CCCC(C)S2(=O)=O)=CN1C	REAL250004905903	0	36	0.0	-14.86	289.04	4.50	-10.36
CCC1=CC=C(C(=O)N2CCCC(C)S2(=O)=O)C(F)=C1	REAL250004905904	0	38	0.0	-20.91	311.59	6.58	-14.33
CC[N@@H+]1CCCC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905905	0	44	1.0	-51.30	323.10	5.89	-45.41
CC[N@H+]1CCCC(C(=O)N2CCCC(C)S2(=O)=O)C1	REAL250004905905	1	44	1.0	-43.62	314.27	5.89	-37.73
CC1CCCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004905906	0	39	0.0	-20.94	313.48	7.32	-13.62
CC1=NC=C(C(=O)N2CCCC(C)S2(=O)=O)O1	REAL250004905907	0	31	0.0	-18.48	259.17	0.79	-17.69
CC1CCCN(C(=O)[C@H]2C[C@H](N3C=NN=C3)C2)S1(=O)=O	REAL250004905908	0	38	0.0	-16.04	301.20	6.25	-9.79
COCC1CCN(S(=O)(=O)[N-]C(=O)C2CC2)CC1	REAL250004905909	0	37	-1.0	-49.12	307.75	0.54	-48.58
COCC1CCN(S(=O)(=O)[N-]C(=O)CC(C)C)CC1	REAL250004905910	0	42	-1.0	-47.31	335.46	1.12	-46.19
COCC1CCN(S(=O)(=O)[N-]C(=O)C2CCC2)CC1	REAL250004905911	0	40	-1.0	-49.08	323.95	1.04	-48.04
CCOCC(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004905912	0	40	-1.0	-49.97	331.81	0.10	-49.87
COCC1CCN(S(=O)(=O)[N-]C(=O)C=C(C)C)CC1	REAL250004905913	0	40	-1.0	-49.79	326.91	1.06	-48.73
COCC1CCN(S(=O)(=O)[N-]C(=O)C2CC2C)CC1	REAL250004905914	0	40	-1.0	-49.66	329.14	1.21	-48.45
COCC1CCN(S(=O)(=O)[N-]C(=O)CSC)CC1	REAL250004905915	0	37	-1.0	-48.47	320.29	0.18	-48.29
CCC(C)C(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004905916	0	42	-1.0	-48.28	335.89	1.05	-47.23
COCC1CCN(S(=O)(=O)[N-]C(C)=O)CC1	REAL250004905917	0	33	-1.0	-46.90	276.91	-1.06	-47.96
COCC1CCN(S(=O)(=O)[N-]C(=O)C(C)(C)C)CC1	REAL250004905918	0	42	-1.0	-48.54	337.65	0.95	-47.59
COCC1CCN(S(=O)(=O)[N-]C(=O)C(C)C)CC1	REAL250004905919	0	39	-1.0	-47.73	317.76	0.42	-47.31
CCCCC(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004905920	0	42	-1.0	-47.56	340.23	1.30	-46.26
CCCC(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004905921	0	39	-1.0	-47.43	318.73	0.52	-46.91
COCC1CCN(S(=O)(=O)[N-]C(=O)CC2CC2)CC1	REAL250004905922	0	40	-1.0	-48.07	328.17	1.30	-46.77
COCC1CCN(S(=O)(=O)[N-]C(=O)C(C)OC)CC1	REAL250004905923	0	40	-1.0	-50.22	330.16	-0.16	-50.38
COCC1CCN(S(=O)(=O)[N-]C(=O)C(C)OC)CC1	REAL250004905924	0	40	-1.0	-50.22	330.16	-0.16	-50.38
C=CCCC(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004905925	0	40	-1.0	-47.22	331.54	1.08	-46.14
CCC=CC(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004905926	0	40	-1.0	-49.82	331.89	1.13	-48.69
CC=C(C)C(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004905927	0	40	-1.0	-50.90	327.65	1.12	-49.78
COCC1CCN(S(=O)(=O)[N-]C(=O)C2(C)CC2)CC1	REAL250004905928	0	40	-1.0	-49.69	327.45	1.21	-48.48
COCC1CCN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)CC1	REAL250004905929	0	40	-1.0	-50.02	328.63	1.23	-48.79
COCC1CCN(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)CC1	REAL250004905930	0	40	-1.0	-50.02	328.64	1.23	-48.79
CCC(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004905931	0	36	-1.0	-47.14	297.22	-0.25	-47.39
COCC1CCN(S(=O)(=O)[N-]C(=O)C2(F)CC2)CC1	REAL250004905932	0	37	-1.0	-47.45	314.44	0.58	-46.87
COCC1CCN(S(=O)(=O)[N-]C(=O)C(C)CF)CC1	REAL250004905933	0	39	-1.0	-43.04	323.56	0.53	-42.51
CCC(F)C(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004905934	0	39	-1.0	-46.52	325.18	0.56	-45.96
COCC1CCN(S(=O)(=O)[N-]C(=O)C2CC2F)CC1	REAL250004905935	0	37	-1.0	-52.99	312.43	0.64	-52.35
COCC1CCN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)CC1	REAL250004905936	0	40	-1.0	-50.02	328.63	1.23	-48.79
COCC1CCN(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)CC1	REAL250004905937	0	40	-1.0	-50.25	330.16	-0.17	-50.42
O=C([N-]S(=O)(=O)C1=CN=C2C=CC=CN12)C1=CC=CO1	REAL250004905938	0	28	-1.0	-56.92	270.46	1.55	-55.37
O=C([N-]S(=O)(=O)C1=CN=C2C=CC=CN12)C1CC1	REAL250004905939	0	28	-1.0	-55.26	262.42	2.02	-53.24
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CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905951	0	34	-1.0	-54.98	305.19	2.30	-52.68
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CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905957	0	33	-1.0	-53.00	290.82	2.46	-50.54
CC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905958	0	30	-1.0	-52.25	270.94	1.93	-50.32
CCCCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905959	0	33	-1.0	-52.21	293.39	2.81	-49.40
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COC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905962	0	31	-1.0	-54.48	283.34	1.34	-53.14
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905963	0	31	-1.0	-54.48	283.34	1.34	-53.14
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905964	0	34	-1.0	-54.71	305.24	2.35	-52.36
CCCOCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905965	0	34	-1.0	-54.25	306.47	2.41	-51.84
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905966	0	34	-1.0	-54.80	299.99	2.03	-52.77
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905967	0	36	-1.0	-53.78	305.05	2.95	-50.83
COC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905968	0	34	-1.0	-54.20	303.20	1.89	-52.31
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905969	0	34	-1.0	-55.20	301.40	3.45	-51.75
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COCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905971	0	34	-1.0	-50.48	303.77	1.02	-49.46
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O=C(CCC1CC1)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905974	0	34	-1.0	-53.71	305.01	3.56	-50.15
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905975	0	36	-1.0	-52.31	304.96	3.12	-49.19
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905976	0	34	-1.0	-55.63	296.84	1.79	-53.84
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905977	0	36	-1.0	-53.03	310.56	3.32	-49.71
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CCC1(C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)CC1	REAL250004905981	0	34	-1.0	-55.31	303.26	3.23	-52.08
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CC(C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12)C1CC1	REAL250004905983	0	34	-1.0	-53.30	300.24	3.36	-49.94
CCOCCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905984	0	34	-1.0	-50.33	305.92	1.30	-49.03
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)CCC1	REAL250004905985	0	34	-1.0	-54.51	295.76	3.07	-51.44
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905986	0	34	-1.0	-52.05	306.20	3.37	-48.68
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CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905989	0	31	-1.0	-55.36	280.82	2.63	-52.73
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)C1	REAL250004905990	0	34	-1.0	-55.04	298.36	3.11	-51.93
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)CC1	REAL250004905991	0	31	-1.0	-54.10	280.62	2.72	-51.38
CSC=CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905992	0	29	-1.0	-53.50	286.05	2.17	-51.33
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905993	0	34	-1.0	-53.73	297.52	3.26	-50.47
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905994	0	34	-1.0	-55.21	299.02	3.23	-51.98
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)COC1	REAL250004905995	0	32	-1.0	-49.84	287.57	0.38	-49.46
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905996	0	31	-1.0	-50.60	288.77	-1.04	-51.64
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CC1(CC(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)CC1	REAL250004905998	0	34	-1.0	-52.33	301.39	3.29	-49.04
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004905999	0	36	-1.0	-52.03	306.85	3.30	-48.73
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CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004906001	0	33	-1.0	-50.01	292.87	2.66	-47.35
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CC1CC1CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004906011	0	34	-1.0	-52.86	302.71	3.48	-49.38
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CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)CC1F	REAL250004906013	0	31	-1.0	-59.57	286.82	2.79	-56.78
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CC(C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12)=C1CC1	REAL250004906027	0	32	-1.0	-57.40	296.78	3.55	-53.85
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CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004906029	0	30	-1.0	-51.10	278.36	2.07	-49.03
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004906030	0	31	-1.0	-53.53	288.07	-1.91	-55.44
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C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004906033	0	31	-1.0	-54.11	282.30	2.72	-51.39
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COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004906050	0	40	-1.0	-57.31	335.13	3.38	-53.93
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004906051	0	35	-1.0	-59.35	306.47	2.77	-56.58
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906052	0	40	-1.0	-56.69	329.37	3.85	-52.84
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)CSC	REAL250004906053	0	32	-1.0	-57.71	297.63	1.76	-55.95
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906054	0	37	-1.0	-57.70	313.24	2.63	-55.07
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004906055	0	37	-1.0	-57.98	315.00	2.52	-55.46
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004906056	0	34	-1.0	-57.13	295.12	1.99	-55.14
CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906057	0	37	-1.0	-57.11	317.57	2.86	-54.25
CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906058	0	34	-1.0	-56.77	296.07	2.09	-54.68
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004906059	0	35	-1.0	-57.46	305.51	2.86	-54.60
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004906060	0	35	-1.0	-59.53	307.51	1.41	-58.12
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004906061	0	35	-1.0	-59.53	307.51	1.41	-58.12
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906062	0	40	-1.0	-58.87	329.23	3.01	-55.86
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906063	0	38	-1.0	-60.50	325.58	3.52	-56.98
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004906064	0	31	-1.0	-62.65	289.46	-1.88	-64.53
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906065	0	36	-1.0	-59.63	322.05	2.25	-57.38
C=CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906066	0	35	-1.0	-56.64	308.88	2.64	-54.00
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004906067	0	38	-1.0	-57.15	327.69	3.65	-53.50
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004906068	0	40	-1.0	-57.16	329.14	3.17	-53.99
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906069	0	40	-1.0	-58.02	334.74	3.38	-54.64
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004906070	0	36	-1.0	-57.97	310.15	3.10	-54.87
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004906071	0	38	-1.0	-57.95	322.47	3.38	-54.57
CCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906072	0	35	-1.0	-59.63	309.25	2.70	-56.93
CCC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2OC)CC1	REAL250004906073	0	38	-1.0	-60.49	327.48	3.28	-57.21
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004906074	0	34	-1.0	-59.55	302.33	1.18	-58.37
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004906075	0	38	-1.0	-58.34	324.42	3.41	-54.93
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004906076	0	38	-1.0	-59.67	319.93	3.12	-56.55
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906077	0	38	-1.0	-56.96	330.38	3.42	-53.54
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004906078	0	36	-1.0	-61.44	312.61	3.20	-58.24
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004906079	0	36	-1.0	-61.30	313.74	3.32	-57.98
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906080	0	35	-1.0	-60.56	305.00	2.69	-57.87
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004906081	0	38	-1.0	-58.68	321.04	3.20	-55.48
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004906082	0	35	-1.0	-59.23	304.78	2.77	-56.46
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004906083	0	38	-1.0	-58.81	321.69	3.31	-55.50
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004906084	0	38	-1.0	-58.77	321.69	3.31	-55.46
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004906085	0	36	-1.0	-54.31	311.81	0.43	-53.88
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906086	0	36	-1.0	-58.43	323.35	3.39	-55.04
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004906087	0	38	-1.0	-57.28	325.57	3.34	-53.94
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906088	0	40	-1.0	-56.92	331.01	3.36	-53.56
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004906089	0	35	-1.0	-59.32	306.45	2.79	-56.53
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004906090	0	35	-1.0	-59.36	306.44	2.79	-56.57
CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906091	0	31	-1.0	-56.54	274.57	1.33	-55.21
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906092	0	38	-1.0	-60.90	325.98	3.39	-57.51
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906093	0	38	-1.0	-59.65	327.87	3.54	-56.11
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906094	0	38	-1.0	-59.29	325.58	3.39	-55.90
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906095	0	38	-1.0	-57.55	323.76	2.92	-54.63
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906096	0	38	-1.0	-58.78	322.40	3.54	-55.24
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004906097	0	35	-1.0	-60.16	316.91	2.61	-57.55
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004906098	0	38	-1.0	-57.85	326.88	3.53	-54.32
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004906099	0	36	-1.0	-59.90	317.53	3.57	-56.33
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004906100	0	32	-1.0	-56.77	291.75	2.15	-54.62
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004906101	0	36	-1.0	-58.71	317.28	1.00	-57.71
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906102	0	38	-1.0	-59.45	330.75	3.48	-55.97
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004906103	0	34	-1.0	-51.96	301.10	2.11	-49.85
COCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906104	0	36	-1.0	-60.35	321.51	0.98	-59.37
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004906105	0	36	-1.0	-60.36	319.51	2.45	-57.91
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004906106	0	33	-1.0	-52.77	306.07	2.52	-50.25
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004906107	0	33	-1.0	-65.73	302.08	2.40	-63.33
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906108	0	38	-1.0	-56.79	330.23	3.30	-53.49
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004906109	0	36	-1.0	-61.12	319.46	3.64	-57.48
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906110	0	34	-1.0	-55.69	302.55	2.13	-53.56
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004906111	0	32	-1.0	-62.82	291.29	2.16	-60.66
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004906112	0	36	-1.0	-59.97	320.13	3.50	-56.47
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004906113	0	35	-1.0	-59.32	306.45	2.79	-56.53
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004906114	0	35	-1.0	-59.59	307.52	1.41	-58.18
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004906115	0	38	-1.0	-58.15	315.29	3.27	-54.88
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906116	0	34	-1.0	-61.32	314.93	2.21	-59.11
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1OC	REAL250004906117	0	34	-1.0	-60.30	307.96	3.26	-57.04
COC1=CC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004906118	0	33	-1.0	-55.27	298.94	-2.10	-57.37
O=C(C1=CC=C(Cl)O1)N1CCCC2(CC2)S1(=O)=O	REAL250004906119	0	30	0.0	-14.99	269.94	4.60	-10.39
CN1C=C(C=CC(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906120	0	37	0.0	-22.17	308.67	5.06	-17.11
O=C(CCC1=CSC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906121	0	36	0.0	-10.07	305.51	5.67	-4.40
O=C(C1CCOCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906122	0	37	0.0	-20.73	287.83	3.73	-17.00
CC1=C(C)SC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906123	0	36	0.0	-19.63	300.10	6.02	-13.61
CC1=CC=C(C=CC(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906124	0	37	0.0	-18.55	309.52	6.23	-12.32
N#CC1=CC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906125	0	34	0.0	-22.11	292.56	6.14	-15.97
O=C(CC1CCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906126	0	42	0.0	-9.16	313.95	6.19	-2.97
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C(C)S1	REAL250004906127	0	36	0.0	-11.90	303.98	5.49	-6.41
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1F	REAL250004906128	0	36	0.0	-21.52	298.48	6.47	-15.05
COC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906129	0	36	0.0	-17.02	298.71	2.39	-14.63
O=C(C1CC2CCC1C2)N1CCCC2(CC2)S1(=O)=O	REAL250004906130	0	40	0.0	-9.39	291.97	5.75	-3.64
O=C(C1=CC=CC=C1Cl)N1CCCC2(CC2)S1(=O)=O	REAL250004906131	0	33	0.0	-12.06	287.11	5.39	-6.67
O=C(C1=CC=C(F)C=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906132	0	33	0.0	-17.02	282.99	6.01	-11.01
O=C(C1=CC=C(Cl)C=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906133	0	33	0.0	-16.68	293.38	6.45	-10.23
O=C(C1=CC=CN=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906134	0	32	0.0	-19.39	266.55	3.99	-15.40
O=C(CC1=CC=CS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906135	0	33	0.0	-11.19	284.36	5.03	-6.16
O=C(C1=CC=CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906136	0	30	0.0	-18.98	252.88	3.98	-15.00
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)SC=C1	REAL250004906137	0	33	0.0	-18.99	276.91	5.23	-13.76
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)S1	REAL250004906138	0	33	0.0	-19.52	281.86	5.47	-14.05
O=C(C1=CC=CC(Cl)=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906139	0	33	0.0	-18.68	288.43	6.27	-12.41
O=C(C=CC1=CC=CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906140	0	34	0.0	-18.85	287.61	5.41	-13.44
COC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1	REAL250004906141	0	37	0.0	-18.72	301.07	5.06	-13.66
O=C(C1=CC=CC=C1F)N1CCCC2(CC2)S1(=O)=O	REAL250004906142	0	33	0.0	-13.38	278.36	4.97	-8.41
O=C(C1=CC=CC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906143	0	33	0.0	-20.57	269.75	5.65	-14.92
O=C(CCC1=CC=CC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906144	0	39	0.0	-10.67	315.53	6.73	-3.94
O=C(C1CCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906145	0	39	0.0	-18.70	296.92	6.14	-12.56
CCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906146	0	38	0.0	-9.38	298.61	5.28	-4.10
O=C(C1=CSC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906147	0	30	0.0	-11.07	262.25	3.99	-7.08
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=CO1	REAL250004906148	0	33	0.0	-13.13	274.46	3.89	-9.24
O=C(CC1C=CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906149	0	37	0.0	-9.60	289.47	5.46	-4.14
O=C(C1=COC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906150	0	30	0.0	-19.07	252.02	3.80	-15.27
COC1=CC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906151	0	37	0.0	-20.39	301.18	5.06	-15.33
N#CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1	REAL250004906152	0	34	0.0	-21.08	292.34	6.14	-14.94
O=C(C1CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906153	0	36	0.0	-9.47	274.55	4.83	-4.64
CC1=CC=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906154	0	36	0.0	-12.26	290.11	5.61	-6.65
CC1=CC(C)=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906155	0	39	0.0	-18.10	314.50	7.07	-11.03
O=C(CCC1CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906156	0	42	0.0	-9.28	319.83	6.32	-2.96
O=C(C1=CC=CC(F)=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906157	0	33	0.0	-19.29	278.11	5.83	-13.46
O=C(C1=CC=CS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906158	0	30	0.0	-19.58	260.03	4.67	-14.91
CC(C)(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906159	0	38	0.0	-8.72	287.31	4.83	-3.89
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=NN1C	REAL250004906160	0	36	0.0	-15.73	294.01	3.22	-12.51
CCCC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NN1	REAL250004906161	0	39	0.0	-18.49	316.00	4.87	-13.62
CCCC1=NNC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906161	1	39	0.0	-17.60	317.87	4.66	-12.94
CCC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1	REAL250004906162	0	39	0.0	-17.57	319.55	7.38	-10.19
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C(C)=C1	REAL250004906163	0	39	0.0	-12.37	311.80	6.26	-6.11
O=C(CC1=CC=CC=C1F)N1CCCC2(CC2)S1(=O)=O	REAL250004906164	0	36	0.0	-13.89	299.48	5.94	-7.95
CC1=CC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906165	0	36	0.0	-18.49	293.10	6.43	-12.06
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1C	REAL250004906166	0	39	0.0	-18.83	313.71	7.11	-11.72
O=C(CCC1CCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906167	0	45	0.0	-9.20	336.32	6.89	-2.31
CC(C)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906168	0	38	0.0	-9.36	294.68	5.01	-4.35
CN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906169	0	33	0.0	-13.05	275.15	2.79	-10.26
O=C(C1CC=CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906170	0	37	0.0	-9.95	283.25	5.45	-4.50
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C(C)O1	REAL250004906171	0	36	0.0	-13.40	296.34	4.72	-8.68
CC1=CC=CC=C1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906172	0	39	0.0	-11.69	310.86	6.41	-5.28
N#CCSCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906173	0	31	0.0	-15.42	277.99	4.05	-11.37
CN1C=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906174	0	34	0.0	-13.47	271.49	4.53	-8.94
CSC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906175	0	33	0.0	-12.09	272.15	4.11	-7.98
CCSCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906176	0	36	0.0	-10.02	300.31	5.07	-4.95
CCC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906177	0	36	0.0	-17.68	296.29	5.58	-12.10
CN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=CC1=O	REAL250004906178	0	36	0.0	-15.35	298.84	3.73	-11.62
O=C(CCC1CCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906179	0	40	0.0	-10.86	311.98	4.03	-6.83
O=C(C1COCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906180	0	35	0.0	-21.44	277.51	2.52	-18.92
CC(F)(F)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906181	0	35	0.0	-11.07	288.23	4.62	-6.45
COCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906182	0	36	0.0	-11.00	289.28	2.79	-8.21
CCOCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906183	0	39	0.0	-10.91	311.14	3.75	-7.16
CC(C)OCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906184	0	39	0.0	-10.38	309.92	3.73	-6.65
CC1=CNC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906185	0	34	0.0	-13.58	279.66	3.58	-10.00
CN1N=CC=C1C=CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906186	0	37	0.0	-12.91	306.36	3.86	-9.05
O=C(COCC1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906187	0	37	0.0	-12.07	300.36	4.88	-7.19
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1	REAL250004906188	0	36	0.0	-19.27	293.39	6.35	-12.92
O=C(CC1CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906189	0	39	0.0	-9.29	297.30	5.57	-3.72
O=C(CC1=CSC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906190	0	33	0.0	-10.65	284.02	4.85	-5.80
CCC(CC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906191	0	38	0.0	-9.60	284.83	4.85	-4.75
CCCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906192	0	41	0.0	-9.36	320.11	6.06	-3.30
CC(=O)NCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906193	0	36	0.0	-16.60	294.90	1.27	-15.33
O=C(CC1CCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906194	0	37	0.0	-11.92	290.21	3.97	-7.95
COCCSCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906195	0	37	0.0	-11.25	312.32	3.38	-7.87
CCOC1CC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906196	0	37	0.0	-23.30	299.46	5.23	-18.07
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906197	0	33	0.0	-18.29	274.80	4.80	-13.49
C=CCSCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906198	0	34	0.0	-11.30	291.45	4.87	-6.43
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)OC=C1	REAL250004906199	0	33	0.0	-18.75	270.71	4.55	-14.20
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N1C	REAL250004906200	0	37	0.0	-13.50	291.36	5.02	-8.48
COCC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906201	0	37	0.0	-17.86	308.32	3.86	-14.00
O=C(C1=NNC(C2CC2)=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906202	0	37	0.0	-18.53	305.35	4.89	-13.64
O=C(C1=CC(C2CC2)=NN1)N1CCCC2(CC2)S1(=O)=O	REAL250004906202	1	37	0.0	-17.85	304.87	4.63	-13.22
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C(C)N1C	REAL250004906203	0	40	0.0	-15.59	318.12	5.66	-9.93
O=C(CCC1=CC=CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906204	0	36	0.0	-11.39	296.27	4.85	-6.54
O=C(CCC1=CC=CS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906205	0	36	0.0	-10.11	305.72	5.80	-4.31
O=C(COC1CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906206	0	40	0.0	-12.01	313.27	5.36	-6.65
CCC(=O)NC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906207	0	39	0.0	-13.41	307.88	2.18	-11.23
O=C(CCN1C=CC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906208	0	36	0.0	-12.98	296.46	3.89	-9.09
CC(=O)N(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906209	0	36	0.0	-18.65	291.11	2.88	-15.77
CC(C)SCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906210	0	36	0.0	-11.11	296.91	4.94	-6.17
CCCCSCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906211	0	39	0.0	-10.93	321.64	5.89	-5.04
CSCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906212	0	33	0.0	-10.10	278.85	4.19	-5.91
CC(C)(C)SCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906213	0	39	0.0	-11.17	313.51	5.42	-5.75
CC1=NOC(C)=C1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906214	0	38	0.0	-14.20	311.30	4.69	-9.51
O=C(C1CC1(Cl)Cl)N1CCCC2(CC2)S1(=O)=O	REAL250004906215	0	30	0.0	-20.37	276.52	5.45	-14.92
CCC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)S1	REAL250004906216	0	36	0.0	-17.53	305.16	6.36	-11.17
COC1=CC=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906217	0	37	0.0	-14.63	301.66	4.36	-10.27
CCCCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906218	0	44	0.0	-9.27	341.61	6.84	-2.43
CC(C)C1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NN1	REAL250004906219	0	39	0.0	-18.59	313.95	4.69	-13.90
CC(C)C1=NNC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906219	1	39	0.0	-16.78	312.58	4.48	-12.30
CCCSCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906220	0	36	0.0	-11.01	300.14	5.11	-5.90
CC(=CC(=O)N1CCCC2(CC2)S1(=O)=O)C1CC1	REAL250004906221	0	37	0.0	-17.92	292.79	6.33	-11.59
NC(=O)C1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CN1	REAL250004906222	0	35	0.0	-23.68	292.88	0.40	-23.28
O=C(C=C(C1CC1)C1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906223	0	41	0.0	-17.29	320.35	7.60	-9.69
O=C(C=C1CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906224	0	37	0.0	-18.64	290.52	6.23	-12.41
CN1C=C(CCC(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906225	0	39	0.0	-14.45	318.34	4.52	-9.93
CCOC(CC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906226	0	39	0.0	-11.97	299.72	4.60	-7.37
CC(C)COC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906227	0	42	0.0	-22.07	328.67	5.66	-16.41
CCCC(C)=CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906228	0	39	0.0	-17.29	307.85	6.42	-10.87
CC1=CC=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)S1	REAL250004906229	0	36	0.0	-11.11	306.28	5.82	-5.29
CCC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)SC=C1	REAL250004906230	0	36	0.0	-19.09	298.81	5.98	-13.11
CS(=O)(=O)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906231	0	32	0.0	-20.87	275.64	-0.02	-20.89
CC(OCC1CC1)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906232	0	40	0.0	-12.07	314.58	5.52	-6.55
CC(CC(=O)N1CCCC2(CC2)S1(=O)=O)C1CC1	REAL250004906233	0	39	0.0	-9.05	301.88	5.76	-3.29
CC1CCCCC1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906234	0	45	0.0	-9.06	330.90	6.66	-2.40
CC(C)OCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906235	0	36	0.0	-12.02	288.96	4.04	-7.98
O=C(CC(C1CC1)C1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906236	0	43	0.0	-8.78	333.72	7.23	-1.55
C=CCCOCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906237	0	37	0.0	-11.79	303.00	4.67	-7.12
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C(=O)N1	REAL250004906238	0	36	0.0	-23.84	292.89	3.98	-19.86
COCCOCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906239	0	40	0.0	-12.61	323.27	2.25	-10.36
O=C(C1CNC(=O)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906240	0	34	0.0	-12.14	270.63	0.47	-11.67
CC(C)CCOCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906241	0	42	0.0	-11.66	329.26	5.40	-6.26
COCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906242	0	39	0.0	-10.46	310.78	3.57	-6.89
C=CCCOC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906243	0	40	0.0	-22.06	321.38	5.53	-16.53
CC1=NC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)S1	REAL250004906244	0	32	0.0	-20.77	276.85	3.56	-17.21
O=C(C=CC1=CSC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906245	0	33	0.0	-19.32	291.56	4.39	-14.93
CN1N=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906246	0	33	0.0	-11.87	266.45	2.83	-9.04
CN1C=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906247	0	36	0.0	-14.23	296.92	3.71	-10.52
CCN1N=C(C)C=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906248	0	39	0.0	-12.26	310.19	4.27	-7.99
CC1=CC=CC(CC(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906249	0	39	0.0	-11.62	315.58	6.58	-5.04
O=C(C1CCCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906250	0	42	0.0	-9.61	302.69	6.01	-3.60
COC(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906251	0	36	0.0	-11.29	286.93	3.52	-7.77
CC1CCCC(CC(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906252	0	45	0.0	-9.07	334.80	6.81	-2.26
CCCC(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906253	0	41	0.0	-9.05	312.07	5.72	-3.33
CC(C)CC(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906254	0	44	0.0	-9.03	329.22	6.23	-2.80
CC1=CC=C(F)C(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906255	0	36	0.0	-13.11	300.11	5.72	-7.39
O=C(C1CCCOC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906256	0	37	0.0	-17.46	287.74	3.76	-13.70
O=C(C1=CSC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906257	0	29	0.0	-19.30	256.39	3.56	-15.74
O=C(CC1CC2CCC1C2)N1CCCC2(CC2)S1(=O)=O	REAL250004906258	0	43	0.0	-9.34	318.97	6.50	-2.84
O=C(CCCN1C=CC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906259	0	39	0.0	-15.47	318.03	4.70	-10.77
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=CO1	REAL250004906260	0	32	0.0	-17.70	265.14	2.33	-15.37
CN1C=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C1=O	REAL250004906261	0	36	0.0	-21.92	298.05	3.81	-18.11
O=C(C1=COC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906262	0	29	0.0	-19.02	247.47	1.57	-17.45
COC(=O)NCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906263	0	37	0.0	-14.27	305.75	0.66	-13.61
O=C(CC1=CCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906264	0	40	0.0	-10.08	310.02	6.13	-3.95
CC(C)(C)CCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906265	0	44	0.0	-9.29	332.34	6.19	-3.10
CCC(CC(=O)N1CCCC2(CC2)S1(=O)=O)C(C)C	REAL250004906266	0	44	0.0	-8.84	317.67	5.87	-2.97
COCC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906267	0	36	0.0	-10.61	284.56	2.69	-7.92
C=CCOCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906268	0	34	0.0	-12.16	281.59	3.88	-8.28
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CC=C1F	REAL250004906269	0	36	0.0	-18.56	298.17	6.45	-12.11
O=C(C=CC1CCOCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906270	0	41	0.0	-20.29	323.13	5.22	-15.07
CC1=NN(C)C=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906271	0	36	0.0	-13.69	297.26	3.29	-10.40
CCN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906272	0	36	0.0	-19.76	296.38	4.41	-15.35
COC1=NC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906273	0	35	0.0	-18.06	293.78	0.39	-17.67
O=C(CC1CCOCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906274	0	40	0.0	-10.12	305.03	3.81	-6.31
O=C(C1CC2=CC=CC=C21)N1CCCC2(CC2)S1(=O)=O	REAL250004906275	0	37	0.0	-11.72	295.17	6.40	-5.32
CC1CCCC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906276	0	42	0.0	-9.57	311.36	6.01	-3.56
O=C(CCC1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906277	0	36	0.0	-9.50	287.26	5.28	-4.22
CC(C)C(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906278	0	38	0.0	-9.44	283.96	4.75	-4.69
O=C(C1CCSCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906279	0	37	0.0	-19.71	297.26	5.83	-13.88
CC(C)N1C=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906280	0	39	0.0	-19.58	313.91	5.49	-14.09
CC1CCC(CC(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906281	0	45	0.0	-9.04	334.80	6.81	-2.23
CC(CC1CCCC1)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906282	0	45	0.0	-9.43	327.11	7.02	-2.41
O=C(C1CC2CCC1O2)N1CCCC2(CC2)S1(=O)=O	REAL250004906283	0	38	0.0	-10.59	283.70	3.36	-7.23
CCCC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906284	0	38	0.0	-19.54	292.04	5.52	-14.02
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=NN1C	REAL250004906285	0	35	0.0	-17.75	286.16	3.04	-14.71
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1=CC=CS1	REAL250004906286	0	36	0.0	-21.12	302.87	6.23	-14.89
CC(C)(C)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906287	0	41	0.0	-9.25	310.84	5.41	-3.84
O=C(C1CC=CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906288	0	34	0.0	-9.59	265.71	4.70	-4.89
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1=CSC=C1	REAL250004906289	0	36	0.0	-20.57	301.76	6.05	-14.52
O=C(C=CC1CCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906290	0	43	0.0	-18.24	332.07	7.62	-10.62
CSCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906291	0	39	0.0	-10.28	321.85	5.74	-4.54
O=C(CC1CCOC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906292	0	37	0.0	-10.98	288.37	2.99	-7.99
CC1CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906293	0	42	0.0	-8.87	304.29	5.82	-3.05
O=C(C1CCCCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906294	0	45	0.0	-8.57	304.98	6.15	-2.42
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1=CC=CO1	REAL250004906295	0	36	0.0	-23.16	295.16	5.78	-17.38
CC1=CC(F)=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906296	0	36	0.0	-20.56	299.96	6.52	-14.04
O=C(CC1CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906297	0	36	0.0	-9.46	281.92	5.00	-4.46
CCC(C)(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906298	0	41	0.0	-8.69	301.54	5.30	-3.39
CC1=CC=C(C(C)C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906299	0	39	0.0	-24.16	314.56	6.41	-17.75
O=C(CCCC1CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906300	0	45	0.0	-9.34	341.32	7.09	-2.25
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1CCCC1	REAL250004906301	0	42	0.0	-19.08	314.00	6.60	-12.48
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C(F)=C1	REAL250004906302	0	36	0.0	-13.07	299.76	5.65	-7.42
CC1=CSC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906303	0	33	0.0	-18.36	286.47	5.49	-12.87
N#CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)S1	REAL250004906304	0	31	0.0	-18.01	283.37	5.35	-12.66
CC1=CC(C)=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906305	0	36	0.0	-18.06	292.63	5.38	-12.68
O=C(CCC1CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906306	0	39	0.0	-9.34	303.74	5.79	-3.55
C=CCOCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906307	0	40	0.0	-11.13	324.04	4.33	-6.80
O=C(C1=COCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906308	0	32	0.0	-19.79	257.01	3.32	-16.47
O=C(CCC(F)(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906309	0	32	0.0	-9.56	273.74	4.10	-5.46
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1CC1	REAL250004906310	0	36	0.0	-19.14	284.68	5.70	-13.44
O=C(CC1CCCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906311	0	45	0.0	-9.06	325.64	6.57	-2.49
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1=CN(C)N=C1	REAL250004906312	0	39	0.0	-26.61	314.64	4.78	-21.83
O=C(CCC1=COC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906313	0	36	0.0	-11.91	296.26	4.69	-7.22
CC1=CC=CN=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906314	0	35	0.0	-16.75	288.82	3.61	-13.14
CC1(C)C(C(=O)N2CCCC3(CC3)S2(=O)=O)C1(C)C	REAL250004906315	0	42	0.0	-9.17	312.14	5.84	-3.33
CCOCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906316	0	36	0.0	-10.35	289.64	2.99	-7.36
O=C(CCC1CCOC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906317	0	40	0.0	-11.28	309.56	3.72	-7.56
N#CC1=CSC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906318	0	31	0.0	-21.95	281.01	5.07	-16.88
C=CCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906319	0	36	0.0	-9.56	289.92	5.06	-4.50
CC1=CC=C(CCC(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906320	0	39	0.0	-11.77	318.19	5.67	-6.10
COC1=CC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906321	0	36	0.0	-13.58	295.41	3.07	-10.51
O=C(COC1CCOC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906322	0	38	0.0	-12.52	304.13	2.74	-9.78
O=C(C1CC12CCCC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906323	0	40	0.0	-19.09	308.80	6.86	-12.23
O=C(C1CC(F)(F)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906324	0	33	0.0	-9.21	272.06	4.34	-4.87
O=C(C1=CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906325	0	34	0.0	-10.81	271.99	4.70	-6.11
CN1C=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906326	0	34	0.0	-21.11	280.46	5.52	-15.59
O=C(CC1CCCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906327	0	40	0.0	-11.75	308.23	4.82	-6.93
COCC(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906328	0	39	0.0	-10.42	305.28	3.41	-7.01
CC(C)N1N=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906329	0	39	0.0	-11.84	308.52	4.39	-7.45
CC1(C)CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906330	0	45	0.0	-18.49	330.90	7.05	-11.44
O=C(C1CCNC(=O)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906331	0	37	0.0	-14.63	289.48	1.51	-13.12
CC1=NOC(CCC(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906332	0	37	0.0	-12.45	307.10	2.33	-10.12
CCC1(C)CC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906333	0	39	0.0	-9.51	298.38	5.45	-4.06
O=C(C1CC12CCC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906334	0	37	0.0	-18.77	293.56	6.36	-12.41
CCC(CC)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906335	0	41	0.0	-9.20	304.71	5.48	-3.72
CCC(=CC(=O)N1CCCC2(CC2)S1(=O)=O)CC	REAL250004906336	0	39	0.0	-16.99	303.90	6.27	-10.72
CC1=CN=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906337	0	35	0.0	-18.67	286.03	4.43	-14.24
CC1CCC(CC(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906338	0	42	0.0	-9.16	317.86	6.19	-2.97
CC1CCC(=CC(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906339	0	40	0.0	-18.19	310.41	6.84	-11.35
O=C(C1CCSC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906340	0	34	0.0	-10.04	274.22	4.51	-5.53
O=C(CCC1=NN=CN1)N1CCCC2(CC2)S1(=O)=O	REAL250004906341	0	35	0.0	-17.13	289.52	4.14	-12.99
O=C(CCC1=NNC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906341	1	35	0.0	-16.12	290.13	3.75	-12.37
CC1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906342	0	36	0.0	-9.64	278.90	4.91	-4.73
CC1=C(C)OC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906343	0	36	0.0	-18.50	294.42	5.41	-13.09
COC(=O)CC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906344	0	38	0.0	-12.75	302.94	4.22	-8.53
C=CCC(CC=C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906345	0	40	0.0	-9.75	312.78	5.91	-3.84
CSC=CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906346	0	31	0.0	-17.65	270.68	4.64	-13.01
CCC1CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906347	0	40	0.0	-22.97	311.75	5.38	-17.59
CC1=CC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1F	REAL250004906348	0	36	0.0	-18.70	300.78	6.54	-12.16
CC1(C)C[C@@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906349	0	36	0.0	-9.52	281.40	4.84	-4.68
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=C1	REAL250004906350	0	35	0.0	-18.72	287.99	5.40	-13.32
CC1=CC=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906351	0	36	0.0	-12.97	296.84	4.87	-8.10
CCCC(C(=O)N1CCCC2(CC2)S1(=O)=O)C(C)C	REAL250004906352	0	44	0.0	-8.82	316.89	6.15	-2.67
CC(C)N1C=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906353	0	40	0.0	-13.17	312.40	5.96	-7.21
COC1=NC=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906354	0	36	0.0	-23.80	302.10	2.68	-21.12
CC1(CC(=O)N2CCCC3(CC3)S2(=O)=O)CCCCC1	REAL250004906355	0	45	0.0	-8.60	321.95	6.44	-2.16
O=C(CC1=CC=CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906356	0	33	0.0	-12.48	274.92	4.05	-8.43
CSC(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906357	0	36	0.0	-11.40	294.67	4.74	-6.66
CCCN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906358	0	38	0.0	-17.28	312.63	4.21	-13.07
CC1=CC(F)=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906359	0	36	0.0	-10.89	297.75	5.62	-5.27
CCC(SC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906360	0	36	0.0	-21.64	292.05	5.20	-16.44
CC1(OCC(=O)N2CCCC3(CC3)S2(=O)=O)CCC1	REAL250004906361	0	40	0.0	-12.33	311.34	5.10	-7.23
O=C(C1CCCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906362	0	37	0.0	-12.24	282.44	4.28	-7.96
NC(=O)C1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906363	0	34	0.0	-19.53	291.24	0.89	-18.64
CCC(C)OCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906364	0	39	0.0	-11.84	309.73	4.84	-7.00
CC1(C)CC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906365	0	36	0.0	-9.43	281.31	4.85	-4.58
O=C(C1CCCCS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906366	0	37	0.0	-10.08	293.90	5.33	-4.75
CC1CCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906367	0	39	0.0	-19.80	299.36	6.09	-13.71
COCCCOCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906368	0	40	0.0	-13.46	323.86	3.17	-10.29
CC1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)CCC1=O	REAL250004906369	0	41	0.0	-24.28	316.18	5.73	-18.55
CC(C)(C)OCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906370	0	39	0.0	-12.01	302.99	4.44	-7.57
COCCCC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906371	0	42	0.0	-19.58	325.71	4.58	-15.00
O=C(CCCC(F)(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906372	0	35	0.0	-10.93	295.24	4.88	-6.05
CCCC(=CC(=O)N1CCCC2(CC2)S1(=O)=O)CCC	REAL250004906373	0	45	0.0	-16.64	346.90	7.81	-8.83
CC1CC(=O)CCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906374	0	41	0.0	-12.21	310.10	5.04	-7.17
CSC(C)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906375	0	39	0.0	-10.21	316.59	5.49	-4.72
C#CCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906376	0	37	0.0	-10.60	304.39	5.80	-4.80
CC1=NC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C(C)=N1	REAL250004906377	0	37	0.0	-13.07	302.36	3.46	-9.61
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)OC=N1	REAL250004906378	0	32	0.0	-18.96	265.58	1.24	-17.72
CC1=NC(C)=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906379	0	35	0.0	-18.24	287.56	1.97	-16.27
CCC1=NN(C)C=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906380	0	39	0.0	-13.80	318.34	4.09	-9.71
O=C(CCC1=CC=CN=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906381	0	38	0.0	-12.40	310.36	4.96	-7.44
CC1(C)CCCC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906382	0	45	0.0	-18.80	330.84	7.03	-11.77
COC(=O)N[C@@H](C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906383	0	37	0.0	-12.25	298.15	0.80	-11.45
O=C(CCC1=CC=NC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906384	0	38	0.0	-11.96	310.41	4.96	-7.00
C#CCOCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906385	0	35	0.0	-11.98	295.43	3.53	-8.45
CCC(CC)C(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906386	0	44	0.0	-9.35	317.19	6.03	-3.32
CC1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)CCO1	REAL250004906387	0	40	0.0	-20.16	300.40	4.20	-15.96
CC1CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906388	0	39	0.0	-19.25	299.33	6.16	-13.09
O=C(C1=CN=CN=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906389	0	31	0.0	-11.77	262.15	2.97	-8.80
O=C(C1CC12CCOC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906390	0	38	0.0	-10.90	297.84	3.63	-7.27
O=C(C1=CCOCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906391	0	35	0.0	-18.80	273.36	3.44	-15.36
CC#CCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906392	0	37	0.0	-11.69	304.72	5.97	-5.72
O=C(C1C=CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906393	0	37	0.0	-18.56	288.93	6.03	-12.53
NC(=O)C1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CO1	REAL250004906394	0	34	0.0	-25.81	290.41	0.68	-25.13
CC(=O)NCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906395	0	33	0.0	-14.47	272.49	0.56	-13.91
CC1=NSC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906396	0	32	0.0	-10.92	276.21	3.29	-7.63
CCC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NN1C	REAL250004906397	0	39	0.0	-20.35	315.26	5.35	-15.00
CN1CCOCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906398	0	39	0.0	-12.07	296.07	0.73	-11.34
C#CCCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906399	0	40	0.0	-11.09	325.89	6.58	-4.51
CC1CC(C)CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906400	0	45	0.0	-18.71	338.61	7.35	-11.36
CC1(C)CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906401	0	42	0.0	-19.42	318.84	6.61	-12.81
CCCN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906402	0	39	0.0	-19.43	317.84	5.18	-14.25
COC(C)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906403	0	39	0.0	-11.13	308.83	3.56	-7.57
C[C@H](C(=O)N1CCCC2(CC2)S1(=O)=O)C1=CC=CC=C1	REAL250004906404	0	39	0.0	-9.59	306.16	6.53	-3.06
C[C@@H](C(=O)N1CCCC2(CC2)S1(=O)=O)C1=CC=CC=C1	REAL250004906405	0	39	0.0	-9.50	306.03	6.52	-2.98
CCC(C)C(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906406	0	41	0.0	-18.78	309.73	6.03	-12.75
CC(C)OCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906407	0	42	0.0	-10.94	331.41	4.50	-6.44
COC1(CC(=O)N2CCCC3(CC3)S2(=O)=O)CCC1	REAL250004906408	0	40	0.0	-11.27	308.66	4.92	-6.35
CC1OCCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906409	0	40	0.0	-22.54	302.18	5.02	-17.52
C#CCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906410	0	34	0.0	-11.05	282.89	5.02	-6.03
CC1(CC(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906411	0	36	0.0	-9.53	285.30	4.96	-4.57
O=C(CCC1=CC=NC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906412	0	37	0.0	-12.63	304.69	4.76	-7.87
CCC(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906413	0	38	0.0	-9.11	290.57	4.97	-4.14
CCN1C=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906414	0	39	0.0	-14.11	318.46	4.58	-9.53
CC(C)N1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906415	0	39	0.0	-19.41	315.03	4.92	-14.49
O=C(C=CC1=CC=CN1)N1CCCC2(CC2)S1(=O)=O	REAL250004906416	0	35	0.0	-21.05	290.09	5.13	-15.92
CC(=O)N1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906417	0	37	0.0	-16.10	298.35	2.86	-13.24
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CO1	REAL250004906418	0	33	0.0	-20.32	274.17	4.68	-15.64
O=C(CC1=NNC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906419	0	33	0.0	-15.98	273.15	2.35	-13.63
O=C(CC1=CC=NN1)N1CCCC2(CC2)S1(=O)=O	REAL250004906419	1	33	0.0	-12.84	274.07	2.24	-10.60
CC[C@H]1CC[C@H](C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906420	0	45	0.0	-9.27	332.05	6.74	-2.53
CC(C)C1(C)CC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906421	0	42	0.0	-19.07	315.54	6.48	-12.59
COC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NN1C	REAL250004906422	0	37	0.0	-20.62	298.03	2.41	-18.21
CC1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)CO1	REAL250004906423	0	37	0.0	-19.43	290.52	3.70	-15.73
CC(C)C(F)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906424	0	35	0.0	-20.83	278.95	5.03	-15.80
CCN1N=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906425	0	36	0.0	-13.92	290.27	3.48	-10.44
O=C(C1=CCCCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906426	0	40	0.0	-10.67	304.95	5.80	-4.87
O=C(CC1=COC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906427	0	33	0.0	-12.26	274.86	3.87	-8.39
O=C(CCN1C=CN=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906428	0	35	0.0	-16.68	290.22	2.67	-14.01
CN1CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1=O	REAL250004906429	0	37	0.0	-17.17	289.91	4.02	-13.15
CC1(C)CCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906430	0	42	0.0	-9.09	306.77	5.74	-3.35
CN1N=CC=C1CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906431	0	39	0.0	-13.16	315.69	4.27	-8.89
O=C(N1CCCC2(CC2)S1(=O)=O)C1(F)CCCC1	REAL250004906432	0	36	0.0	-17.21	281.93	5.42	-11.79
CCC1=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CO1	REAL250004906433	0	35	0.0	-17.33	291.02	3.07	-14.26
O=C(CC1C=CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906434	0	40	0.0	-9.51	306.26	6.09	-3.42
CC(=O)CCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906435	0	37	0.0	-15.59	300.31	4.41	-11.18
CC1CCCC1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906436	0	42	0.0	-9.07	311.52	5.98	-3.09
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1=CC=CC=C1	REAL250004906437	0	39	0.0	-20.55	308.87	6.96	-13.59
O=C(C1=CC=NC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906438	0	31	0.0	-17.21	261.67	4.58	-12.63
CC1=CC(C)=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906439	0	38	0.0	-18.79	309.66	6.00	-12.79
O=C(C1CCC(F)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906440	0	36	0.0	-10.93	279.27	4.85	-6.08
CC1CC(C)C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906441	0	40	0.0	-22.67	306.92	4.97	-17.70
O=C([C@H]1C[C@@H]1C(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906442	0	33	0.0	-12.24	279.04	4.59	-7.65
CCCCC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906443	0	41	0.0	-19.33	313.54	6.29	-13.04
CN1N=NC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906444	0	32	0.0	-13.46	261.49	1.13	-12.33
O=C(C1CCCOCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906445	0	40	0.0	-10.24	296.70	3.53	-6.71
COC(C)(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906446	0	39	0.0	-11.38	296.39	4.06	-7.32
O=C(C1=NC=CS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906447	0	29	0.0	-17.03	256.81	3.73	-13.30
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C(C#N)O1	REAL250004906448	0	34	0.0	-12.32	295.33	4.40	-7.92
CC(C)(C#N)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906449	0	36	0.0	-10.41	286.60	4.44	-5.97
O=C(C1CCC(F)(F)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906450	0	36	0.0	-18.74	291.67	5.63	-13.11
CCC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=CO1	REAL250004906451	0	36	0.0	-12.96	295.93	4.67	-8.29
O=C(CC1CCCOC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906452	0	40	0.0	-10.74	304.99	3.82	-6.92
O=C(CCC1=CN=CC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906453	0	37	0.0	-12.95	304.50	3.10	-9.85
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=CN1C	REAL250004906454	0	37	0.0	-14.93	298.37	5.11	-9.82
CC1COCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906455	0	40	0.0	-10.60	299.03	3.57	-7.03
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NS1	REAL250004906456	0	32	0.0	-17.46	277.71	4.57	-12.89
CCC1=CN=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906457	0	38	0.0	-20.51	309.47	5.40	-15.11
O=C(C1=COC(C2CC2)=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906458	0	36	0.0	-16.94	301.00	3.88	-13.06
CC(=O)C1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906459	0	35	0.0	-18.05	297.71	4.69	-13.36
O=C(CCOCC(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906460	0	36	0.0	-13.96	302.65	3.31	-10.65
CC1C(=O)CCC1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906461	0	41	0.0	-11.19	316.05	5.12	-6.07
O=C(CCC(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906462	0	32	0.0	-10.44	268.27	3.99	-6.45
CC=C(CC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906463	0	36	0.0	-18.84	273.68	5.10	-13.74
O=C(CC1OCCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906464	0	38	0.0	-12.78	299.46	3.30	-9.48
O=C(CC1OCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906465	0	35	0.0	-12.45	281.27	2.39	-10.06
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CC=N1	REAL250004906466	0	35	0.0	-19.62	288.49	4.65	-14.97
CN1N=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1C#N	REAL250004906467	0	34	0.0	-12.33	295.64	2.94	-9.39
CN1C=CC(C=CC(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906468	0	38	0.0	-20.88	313.73	6.95	-13.93
CCC(C)C(OC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906469	0	42	0.0	-11.78	314.72	4.84	-6.94
COC1=CN=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906470	0	35	0.0	-11.58	291.90	1.19	-10.39
O=C(C[C@H]1CCOC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906471	0	37	0.0	-10.81	288.25	3.06	-7.75
O=C(C1=C(Cl)OC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906472	0	30	0.0	-11.91	270.40	3.69	-8.22
CCC(C)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906473	0	41	0.0	-9.35	312.91	5.66	-3.69
O=C(C1=C2CCCC2=CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906474	0	37	0.0	-19.11	298.00	5.93	-13.18
CCC1OCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906475	0	40	0.0	-9.50	306.34	3.86	-5.64
CN1C(=O)CCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906476	0	37	0.0	-15.79	294.93	3.36	-12.43
CC1(C)CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906477	0	39	0.0	-9.51	297.30	5.42	-4.09
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CS1	REAL250004906478	0	33	0.0	-18.02	283.35	5.53	-12.49
CC1=COC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1C	REAL250004906479	0	36	0.0	-18.41	290.91	5.19	-13.22
O=C(COC(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906480	0	30	0.0	-12.79	258.43	2.69	-10.10
CCCC1=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CO1	REAL250004906481	0	38	0.0	-16.93	312.52	3.84	-13.09
CN1N=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906482	0	32	0.0	-18.30	269.16	2.44	-15.86
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=CS1	REAL250004906483	0	33	0.0	-11.68	282.15	4.71	-6.97
CN1N=CC(CCC(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906484	0	38	0.0	-13.84	312.38	2.90	-10.94
O=C(CC1CCC2CC21)N1CCCC2(CC2)S1(=O)=O	REAL250004906485	0	40	0.0	-9.29	305.72	6.26	-3.03
O=C(CCC1=CN=CN=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906486	0	37	0.0	-12.21	305.10	4.73	-7.48
CC[C@@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906487	0	36	0.0	-9.88	287.68	5.04	-4.84
O=C(C1CC1(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906488	0	30	0.0	-23.26	257.86	4.61	-18.65
O=C(CCCC(=O)N1CCCC2(CC2)S1(=O)=O)C1CC1	REAL250004906489	0	41	0.0	-15.14	331.37	5.99	-9.15
O=C(CSC(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906490	0	30	0.0	-11.58	270.33	3.82	-7.76
CC(C)C[C@@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906491	0	42	0.0	-18.65	327.68	7.22	-11.43
CC1CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1C	REAL250004906492	0	45	0.0	-9.13	321.28	6.23	-2.90
C=C[C@@H]1OCC[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906493	0	38	0.0	-9.88	298.21	3.61	-6.27
CC(C)CCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906494	0	41	0.0	-9.32	316.18	5.78	-3.54
CCCC1CCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906495	0	45	0.0	-20.00	341.08	7.57	-12.43
N#CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CS1	REAL250004906496	0	31	0.0	-21.19	282.54	5.30	-15.89
O=C(C1=NSC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906497	0	29	0.0	-17.26	255.19	3.79	-13.47
CCC1CCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906498	0	42	0.0	-19.94	319.58	6.78	-13.16
C#CCOC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906499	0	35	0.0	-25.27	292.85	4.71	-20.56
CCC(C)=CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906500	0	36	0.0	-17.58	286.35	5.64	-11.94
O=C(C=CC1CCOC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906501	0	38	0.0	-21.85	304.85	4.38	-17.47
O=C(C1=NN2CCCC2=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906502	0	37	0.0	-21.56	298.12	4.93	-16.63
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C(C#N)N1	REAL250004906503	0	35	0.0	-14.25	299.46	3.79	-10.46
O=C(C1=C2CCCN2N=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906504	0	37	0.0	-20.71	299.07	4.33	-16.38
O=C(CSC1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906505	0	34	0.0	-11.21	289.21	5.14	-6.07
CN1C=CC(CCC(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906506	0	39	0.0	-14.71	318.34	4.43	-10.28
CC1=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)C=NN1C	REAL250004906507	0	39	0.0	-15.55	315.36	4.16	-11.39
O=C([C@H]1C[C@@H]1C1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906508	0	37	0.0	-10.27	298.08	5.91	-4.36
CCN1N=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906509	0	35	0.0	-17.85	291.04	3.30	-14.55
CNC(=O)NCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906510	0	38	0.0	-17.26	309.77	-0.08	-17.34
CCC1CC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906511	0	36	0.0	-9.34	281.98	5.08	-4.26
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C(C)(F)F	REAL250004906512	0	35	0.0	-25.19	281.76	4.92	-20.27
CCN1N=NC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906513	0	35	0.0	-13.22	283.27	1.99	-11.23
N#CCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906514	0	33	0.0	-14.78	276.47	4.23	-10.55
CCN1N=C(C)C(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906515	0	38	0.0	-17.60	309.42	3.81	-13.79
O=C(C1CC2CCC1CC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906516	0	43	0.0	-19.11	310.67	6.80	-12.31
N#CC1(CC(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906517	0	34	0.0	-16.39	282.14	4.56	-11.83
CC1=CSC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906518	0	33	0.0	-19.48	281.66	5.34	-14.14
CCCC(OC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906519	0	39	0.0	-11.35	303.24	4.60	-6.75
CN1C=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906520	0	33	0.0	-21.48	274.28	4.10	-17.38
O=C(C1=C(C2CC2)OC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906521	0	36	0.0	-18.27	296.99	3.91	-14.36
O=C(C1=C(F)C=CS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906522	0	30	0.0	-24.72	265.28	4.70	-20.02
COCC(C)C(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906523	0	42	0.0	-20.90	324.44	4.49	-16.41
CCC[C@@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906524	0	39	0.0	-19.38	310.63	6.67	-12.71
O=C(C1=CN=CS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906525	0	29	0.0	-20.88	254.75	2.84	-18.04
CC1=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C(C)O1	REAL250004906526	0	35	0.0	-17.27	287.46	3.03	-14.24
O=C(CCCC1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906527	0	39	0.0	-9.48	308.72	6.06	-3.42
O=C(CCC1=NC=CC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906528	0	37	0.0	-14.50	305.49	3.93	-10.57
CC(C)N1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906529	0	38	0.0	-16.89	310.00	4.00	-12.89
CC(C)(CC(=O)N1CCCC2(CC2)S1(=O)=O)C1CC1	REAL250004906530	0	42	0.0	-8.60	311.05	6.08	-2.52
CCC1=NC(C)=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906531	0	38	0.0	-17.25	308.72	2.75	-14.50
O=C(C1=C(C2CC2)N=CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906532	0	36	0.0	-19.01	296.88	2.91	-16.10
O=C(N1CCCC2(CC2)S1(=O)=O)C1(F)CCCCC1	REAL250004906533	0	39	0.0	-17.31	294.98	5.88	-11.43
N#CC1=CC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906534	0	33	0.0	-18.14	287.49	5.04	-13.10
O=C(C1CCCSC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906535	0	37	0.0	-17.56	296.88	5.80	-11.76
O=C(C1=NN2CCOC2=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906536	0	35	0.0	-20.68	289.01	2.03	-18.65
CC1CC1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906537	0	36	0.0	-9.71	286.43	5.16	-4.55
CN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906538	0	32	0.0	-18.30	269.64	2.61	-15.69
CN1C=NC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906539	0	33	0.0	-15.42	266.61	3.91	-11.51
CC1=CC=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906540	0	38	0.0	-13.40	310.57	4.74	-8.66
O=C(N1CCCC2(CC2)S1(=O)=O)C1(F)CCOC1	REAL250004906541	0	34	0.0	-17.15	271.97	2.90	-14.25
O=C(N1CCCC2(CC2)S1(=O)=O)C1(CCF)CC1	REAL250004906542	0	36	0.0	-10.39	286.34	5.05	-5.34
CCC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=CN1C	REAL250004906543	0	40	0.0	-21.50	318.17	6.56	-14.94
CC1(CC(=O)N2CCCC3(CC3)S2(=O)=O)CCCC1	REAL250004906544	0	42	0.0	-8.73	311.87	6.03	-2.70
N#CCCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906545	0	39	0.0	-15.39	319.46	5.80	-9.59
CCOC1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906546	0	40	0.0	-10.74	312.22	4.24	-6.50
O=C(CC1CC2CCC1O2)N1CCCC2(CC2)S1(=O)=O	REAL250004906547	0	41	0.0	-10.33	311.91	4.13	-6.20
CC1(C)CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906548	0	43	0.0	-10.06	324.63	6.17	-3.89
CC1CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906549	0	40	0.0	-10.52	308.75	5.91	-4.61
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906550	0	34	0.0	-17.31	282.64	3.99	-13.32
O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCCC2(CC2)S1(=O)=O	REAL250004906551	0	38	0.0	-12.03	286.44	3.41	-8.62
CC(C)CCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906552	0	44	0.0	-9.32	337.68	6.57	-2.75
O=C(C1C[C@H]2CC(=O)[C@@H]1C2)N1CCCC2(CC2)S1(=O)=O	REAL250004906553	0	39	0.0	-30.93	297.87	6.41	-24.52
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1CCC1	REAL250004906554	0	39	0.0	-19.21	300.40	6.15	-13.06
CCC(CC(F)F)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906555	0	38	0.0	-10.25	295.59	4.94	-5.31
CCC(C)(C)OCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906556	0	42	0.0	-12.03	319.80	5.10	-6.93
CC(C)(C)C1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906557	0	45	0.0	-9.40	331.42	6.36	-3.04
CC1=CN(C)N=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906558	0	36	0.0	-21.18	292.66	4.68	-16.50
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N(C)N=C1	REAL250004906559	0	36	0.0	-13.85	296.77	3.48	-10.37
COCC(C)(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906560	0	42	0.0	-9.72	318.92	4.03	-5.69
O=C(C1CCC(F)CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906561	0	39	0.0	-11.03	297.83	5.50	-5.53
CCC1=CC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906562	0	38	0.0	-18.45	308.89	6.14	-12.31
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=C1C	REAL250004906563	0	38	0.0	-18.77	305.20	5.89	-12.88
O=C(CC1CC(F)(F)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906564	0	36	0.0	-10.53	295.27	5.18	-5.35
COC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=NN1C	REAL250004906565	0	37	0.0	-15.55	308.77	1.61	-13.94
O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCCC2(CC2)S1(=O)=O	REAL250004906566	0	32	0.0	-21.03	274.93	4.84	-16.19
O=C(C1CC2C=CC1C2)N1CCCC2(CC2)S1(=O)=O	REAL250004906567	0	38	0.0	-18.00	293.02	6.39	-11.61
COC(CC(C)C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906568	0	42	0.0	-20.81	324.90	5.32	-15.49
O=C(C1CCC2CC2C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906569	0	40	0.0	-9.08	294.69	5.98	-3.10
O=C(C1CC12CC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906570	0	34	0.0	-10.75	276.95	5.11	-5.64
CC1=C(F)C=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906571	0	36	0.0	-11.06	295.84	5.63	-5.43
CC(CC(=O)N1CCCC2(CC2)S1(=O)=O)N1C=CC=N1	REAL250004906572	0	39	0.0	-13.92	311.06	4.37	-9.55
CC1CCCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906573	0	42	0.0	-9.03	306.81	5.94	-3.09
O=C(C1CCCC(F)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906574	0	39	0.0	-20.39	303.17	6.24	-14.15
CC1=C(C)CC(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906575	0	43	0.0	-18.29	323.88	7.11	-11.18
O=C(C1CC2(CCC2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906576	0	40	0.0	-9.51	305.86	6.17	-3.34
COC1=CC=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906577	0	36	0.0	-20.81	296.30	4.09	-16.72
CCN1C=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906578	0	36	0.0	-20.93	295.59	4.95	-15.98
O=C(C=CC1CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906579	0	40	0.0	-18.41	314.29	7.00	-11.41
O=C(C1CCC(=O)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906580	0	35	0.0	-11.97	277.31	3.92	-8.05
COCC1(CC(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906581	0	40	0.0	-11.14	317.31	4.06	-7.08
CN1C=CC(CC(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906582	0	36	0.0	-16.15	296.20	3.68	-12.47
C=CCN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906583	0	36	0.0	-17.62	303.93	4.00	-13.62
CC(C)(C)C[C@@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906584	0	45	0.0	-18.59	345.40	7.64	-10.95
COC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906585	0	34	0.0	-17.39	285.86	4.30	-13.09
N#CCCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906586	0	36	0.0	-14.09	297.96	5.01	-9.08
CC(=CC1=CC=CO1)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906587	0	37	0.0	-18.09	297.40	5.88	-12.21
C[C@H]1CC[C@H](C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906588	0	42	0.0	-9.21	311.04	5.96	-3.25
CC(C)C1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=CN1	REAL250004906589	0	40	0.0	-14.27	320.30	4.83	-9.44
O=C([C@@H]1C[C@H]1C1CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906590	0	40	0.0	-18.97	315.71	7.24	-11.73
O=C([C@@H]1C[C@@H]2C=C[C@H]1CC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906591	0	41	0.0	-20.87	308.38	6.81	-14.06
CC(CC(=O)N1CCCC2(CC2)S1(=O)=O)N1C=CN=C1	REAL250004906592	0	39	0.0	-12.29	311.63	5.85	-6.44
CCN1C=CC(CC(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906593	0	39	0.0	-15.95	317.73	4.54	-11.41
O=C(N1CCCC2(CC2)S1(=O)=O)[C@]12C[C@H]1COC2	REAL250004906594	0	35	0.0	-21.68	282.29	3.58	-18.10
O=C(C1CC1C1CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906595	0	43	0.0	-10.24	330.35	6.92	-3.32
CC(=CC(=O)N1CCCC2(CC2)S1(=O)=O)C(C)(C)C	REAL250004906596	0	42	0.0	-17.18	319.22	6.54	-10.64
CN1C=C(C=CC(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906597	0	36	0.0	-22.29	305.73	3.76	-18.53
O=C(C1CC2CC2C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906598	0	37	0.0	-18.93	289.58	6.30	-12.63
CC(=CC(=O)N1CCCC2(CC2)S1(=O)=O)C1=CC=CO1	REAL250004906599	0	37	0.0	-12.53	303.26	5.02	-7.51
O=C(C1CCCC2CC21)N1CCCC2(CC2)S1(=O)=O	REAL250004906600	0	40	0.0	-9.71	297.41	5.98	-3.73
O=C(C1=CC=C(CF)C=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906601	0	36	0.0	-19.79	299.77	6.58	-13.21
O=C(CCC1CC1(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906602	0	36	0.0	-11.06	299.28	5.42	-5.64
CC1=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)OC=C1	REAL250004906603	0	36	0.0	-12.73	295.47	4.69	-8.04
O=C(C1=CN=C2CCCN12)N1CCCC2(CC2)S1(=O)=O	REAL250004906604	0	37	0.0	-17.91	298.49	4.40	-13.51
CC1=NC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C(N)=N1	REAL250004906605	0	36	0.0	-13.37	297.17	1.74	-11.63
CC(CC1=CC=CO1)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906606	0	39	0.0	-18.60	314.23	6.02	-12.58
CC1(C)CCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906607	0	39	0.0	-19.21	296.20	5.75	-13.46
CC[C@@H]1CCO[C@@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906608	0	40	0.0	-23.63	302.49	5.18	-18.45
O=C(C1=CN(C2CC2)N=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906609	0	36	0.0	-16.86	299.13	4.15	-12.71
O=C(COCC(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906610	0	33	0.0	-16.39	281.70	3.61	-12.78
CCCC=CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906611	0	36	0.0	-18.57	291.25	5.87	-12.70
O=C(C1=NC=CC=C1F)N1CCCC2(CC2)S1(=O)=O	REAL250004906612	0	32	0.0	-23.67	271.03	4.81	-18.86
CC1=COC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906613	0	33	0.0	-12.66	275.78	3.85	-8.81
COCC(OC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906614	0	37	0.0	-12.41	291.66	2.45	-9.96
CC(CC(=O)N1CCCC2(CC2)S1(=O)=O)C1=CC=CO1	REAL250004906615	0	39	0.0	-11.19	312.95	5.41	-5.78
CCCC(OCC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906616	0	42	0.0	-11.98	321.22	5.36	-6.62
COC1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906617	0	37	0.0	-11.20	290.43	3.31	-7.89
CCOC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1CC1	REAL250004906618	0	40	0.0	-21.46	312.83	5.71	-15.75
O=C(C=CC1=CC=CS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906619	0	34	0.0	-18.22	295.23	6.31	-11.91
O=C(C1=CN(C2CC2)N=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906620	0	37	0.0	-18.98	303.57	5.03	-13.95
O=C(CC1=CSC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906621	0	32	0.0	-13.00	277.65	3.09	-9.91
O=C([C@@H]1COC(=O)N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906622	0	32	0.0	-15.42	262.87	-0.41	-15.83
O=C(C1CCCC2(CC2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906623	0	43	0.0	-19.02	327.94	7.39	-11.63
CCCN1N=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906624	0	39	0.0	-11.53	309.59	4.46	-7.07
CC1=CN=CN1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906625	0	36	0.0	-14.31	295.92	5.42	-8.89
CC1=C[NH+]=CN1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906625	1	37	1.0	-33.50	298.37	5.88	-27.62
COC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1CCC1	REAL250004906626	0	40	0.0	-10.86	303.76	4.64	-6.22
O=C([C@H]1[C@@H]2COC[C@@H]21)N1CCCC2(CC2)S1(=O)=O	REAL250004906627	0	35	0.0	-11.87	280.09	3.01	-8.86
O=C([C@H]1C[C@H]2C[C@H]2C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906628	0	37	0.0	-9.93	284.39	5.66	-4.27
O=C(C1CCC2(CC2)CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906629	0	43	0.0	-18.85	328.57	7.44	-11.41
O=C(C1CC2(CC2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906630	0	37	0.0	-9.56	289.37	5.71	-3.85
CN1C=C(CCC(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906631	0	38	0.0	-17.15	312.31	3.21	-13.94
CC1=CC=NN1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906632	0	36	0.0	-14.16	296.15	3.75	-10.41
CC1=NOC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906633	0	32	0.0	-19.14	269.95	3.99	-15.15
CCC1=NOC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906634	0	35	0.0	-11.50	291.85	3.92	-7.58
O=C([C@@H]1C[C@H]1C1=CC=CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906635	0	37	0.0	-12.13	306.78	5.42	-6.71
CCC(NC(C)=O)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906636	0	39	0.0	-17.16	305.01	2.56	-14.60
O=C([C@H]1CCC(=O)O1)N1CCCC2(CC2)S1(=O)=O	REAL250004906637	0	33	0.0	-27.95	271.99	4.48	-23.47
CN1C(=O)OCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906638	0	35	0.0	-15.03	281.19	2.20	-12.83
CC1=CC(C)=C(C(=O)N2CCCC3(CC3)S2(=O)=O)S1	REAL250004906639	0	36	0.0	-18.96	298.71	6.02	-12.94
O=C(C1CC(C2CC2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906640	0	40	0.0	-9.65	310.86	6.43	-3.22
CC1C(C(=O)N2CCCC3(CC3)S2(=O)=O)C1C1CC1	REAL250004906641	0	40	0.0	-8.92	311.15	6.51	-2.41
O=C(C1CCCC12CC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906642	0	40	0.0	-9.77	303.31	6.07	-3.70
O=C(C1=CC=CN=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906643	0	31	0.0	-17.70	261.00	3.39	-14.31
CC1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C(C)O1	REAL250004906644	0	40	0.0	-9.71	304.64	3.80	-5.91
O=C(C1CC2CC1C1CC12)N1CCCC2(CC2)S1(=O)=O	REAL250004906645	0	41	0.0	-9.48	291.78	6.07	-3.41
CCN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C(C)=N1	REAL250004906646	0	39	0.0	-13.46	317.63	4.15	-9.31
COCC=CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906647	0	34	0.0	-20.78	282.02	3.37	-17.41
CC1=CN=C(F)C(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906648	0	35	0.0	-13.75	295.02	3.81	-9.94
CC1=CC(F)=NC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906649	0	35	0.0	-13.21	291.97	3.67	-9.54
N#CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CO1	REAL250004906650	0	31	0.0	-21.05	273.13	4.37	-16.68
CC1=CON=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906651	0	32	0.0	-18.14	266.15	4.18	-13.96
CC1CC1C1CC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906652	0	40	0.0	-19.74	318.71	7.31	-12.43
CCN1N=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1C	REAL250004906653	0	39	0.0	-15.51	315.82	4.09	-11.42
O=C([C@@H]1OC[C@@H]2CCC[C@@H]21)N1CCCC2(CC2)S1(=O)=O	REAL250004906654	0	41	0.0	-11.55	299.27	5.44	-6.11
CN1N=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906655	0	31	0.0	-18.92	264.05	1.98	-16.94
O=C(C1=CN=C(C2CC2)O1)N1CCCC2(CC2)S1(=O)=O	REAL250004906656	0	36	0.0	-14.10	301.76	3.17	-10.93
CC1=NC=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906657	0	35	0.0	-14.32	291.58	1.52	-12.80
CC1=COC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906658	0	33	0.0	-18.77	274.71	4.66	-14.11
O=C(CC1CCNC1=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906659	0	37	0.0	-18.70	293.11	2.54	-16.16
CN1C(=O)NCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906660	0	36	0.0	-30.58	292.40	1.41	-29.17
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)NC=N1	REAL250004906661	0	33	0.0	-15.52	273.99	3.03	-12.49
CN1C=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CC1=O	REAL250004906662	0	35	0.0	-26.82	291.19	5.13	-21.69
CCCC(CC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906663	0	41	0.0	-9.62	306.10	5.62	-4.00
O=C(C1C2(CC2)C12CC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906664	0	38	0.0	-11.47	309.44	6.58	-4.89
O=C(C1CCC=CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906665	0	40	0.0	-9.44	300.02	5.91	-3.53
CCN1C=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1C	REAL250004906666	0	40	0.0	-21.22	318.74	6.73	-14.49
O=C(C[C@@H]1C[C@H]1C1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906667	0	40	0.0	-9.79	318.62	6.74	-3.05
C=CC(C)(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906668	0	39	0.0	-8.74	295.97	5.23	-3.51
O=C(COC1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906669	0	34	0.0	-12.37	279.04	4.08	-8.29
CC1COC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906670	0	37	0.0	-23.66	289.54	4.37	-19.29
C=C1CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906671	0	40	0.0	-19.00	309.66	6.58	-12.42
O=C(C1CCC=CCCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906672	0	43	0.0	-17.28	316.40	7.01	-10.27
O=C(C1=CC=NN1C1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906673	0	37	0.0	-12.37	297.81	4.49	-7.88
CC1=CN=C(F)C=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906674	0	35	0.0	-13.80	292.00	3.77	-10.03
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1CCCO1	REAL250004906675	0	40	0.0	-22.58	309.04	4.37	-18.21
COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906676	0	36	0.0	-14.47	299.36	4.22	-10.25
C[C@@H]1CC=CC[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906677	0	40	0.0	-9.68	302.39	5.88	-3.80
C#CCSCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906678	0	32	0.0	-12.65	284.42	4.83	-7.82
O=C(C1=NC=CC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906679	0	31	0.0	-23.81	263.52	3.64	-20.17
O=C(C1C2CCC(=O)C21)N1CCCC2(CC2)S1(=O)=O	REAL250004906680	0	36	0.0	-20.50	292.06	5.42	-15.08
COC1=NN(C)C=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906681	0	37	0.0	-15.91	308.54	0.74	-15.17
CCOC1C(C)C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906682	0	40	0.0	-16.25	317.88	4.94	-11.31
CN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N(C)C1=O	REAL250004906683	0	37	0.0	-16.84	307.09	4.05	-12.79
O=C(CC1=CON=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906684	0	32	0.0	-13.42	269.15	3.31	-10.11
O=C(CCN1C=NN=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906685	0	34	0.0	-16.54	285.05	3.08	-13.46
CN1C=NC(C=CC(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906686	0	37	0.0	-21.64	309.52	6.66	-14.98
O=C(CC1CC=CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906687	0	40	0.0	-9.45	306.11	6.09	-3.36
O=C(C1CC[C@@H]2C[C@@H]2CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906688	0	43	0.0	-8.57	306.93	6.34	-2.23
CC1=CC(CC(=O)N2CCCC3(CC3)S2(=O)=O)=NO1	REAL250004906689	0	35	0.0	-16.02	290.19	4.10	-11.92
CC1=NOC(CC(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906690	0	35	0.0	-14.16	290.96	4.11	-10.05
C=CC(CC)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906691	0	39	0.0	-9.09	305.66	5.53	-3.56
CC1=CC(CCC(=O)N2CCCC3(CC3)S2(=O)=O)=NO1	REAL250004906692	0	38	0.0	-13.31	312.43	4.85	-8.46
CC[C@@H]1OCC[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906693	0	40	0.0	-10.37	304.92	3.81	-6.56
COC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NC=N1	REAL250004906694	0	35	0.0	-17.72	294.04	3.05	-14.67
COC1=NC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906695	0	35	0.0	-16.32	293.88	1.69	-14.63
CC(C)(CC(=O)N1CCCC2(CC2)S1(=O)=O)C(F)F	REAL250004906696	0	38	0.0	-10.24	297.29	5.00	-5.24
CN1C(=O)CC[C@@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906697	0	37	0.0	-29.42	298.28	3.95	-25.47
O=C(C1=CC=C(F)O1)N1CCCC2(CC2)S1(=O)=O	REAL250004906698	0	30	0.0	-14.66	259.31	4.10	-10.56
O=C(C1CCCCC1F)N1CCCC2(CC2)S1(=O)=O	REAL250004906699	0	39	0.0	-11.52	299.07	5.53	-5.99
CC1=CN=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C(C)=C1	REAL250004906700	0	38	0.0	-17.11	308.95	4.44	-12.67
CC1=CN=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1C	REAL250004906701	0	38	0.0	-18.84	305.14	5.95	-12.89
C=CCN1C=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906702	0	37	0.0	-19.55	309.18	4.96	-14.59
CN1C=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906703	0	35	0.0	-18.80	290.20	2.46	-16.34
CC1=NOC(CCC(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906704	0	38	0.0	-12.11	312.45	4.90	-7.21
CC1(C)C(CC(=O)N2CCCC3(CC3)S2(=O)=O)C1(C)C	REAL250004906705	0	45	0.0	-9.83	336.95	6.57	-3.26
C[C@@H](C(=O)N1CCCC2(CC2)S1(=O)=O)N1C=NN=N1	REAL250004906706	0	34	0.0	-27.86	280.65	3.39	-24.47
CNC(=O)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906707	0	36	0.0	-15.23	293.73	1.27	-13.96
CC1=CC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=C1F	REAL250004906708	0	35	0.0	-16.18	293.34	5.33	-10.85
O=C([C@@H]1[C@H]2CCCO[C@H]21)N1CCCC2(CC2)S1(=O)=O	REAL250004906709	0	38	0.0	-17.69	297.80	4.51	-13.18
CC1(C)CC1CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906710	0	42	0.0	-9.41	327.25	6.42	-2.99
COC1CCCC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906711	0	40	0.0	-11.41	304.88	5.35	-6.06
O=C(C1CC2CCCC21)N1CCCC2(CC2)S1(=O)=O	REAL250004906712	0	40	0.0	-9.09	294.79	6.05	-3.04
O=C(C1CCC2CC2CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906713	0	43	0.0	-18.68	311.39	6.99	-11.69
O=C(CC1CCC=CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906714	0	43	0.0	-8.98	320.02	6.59	-2.39
O=C(C1=CCCOCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906715	0	38	0.0	-9.85	283.27	3.56	-6.29
CC1(C)CCC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906716	0	43	0.0	-17.90	318.02	6.76	-11.14
O=C(C=CC1=CC=CN=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906717	0	36	0.0	-19.92	299.89	5.46	-14.46
O=C(C1=CC=C(C2CC2)O1)N1CCCC2(CC2)S1(=O)=O	REAL250004906718	0	37	0.0	-17.44	306.29	6.41	-11.03
CC1(CCC(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906719	0	39	0.0	-9.35	303.62	5.64	-3.71
O=C(C1CCC1F)N1CCCC2(CC2)S1(=O)=O	REAL250004906720	0	33	0.0	-11.25	263.65	4.41	-6.84
O=C([C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906721	0	41	0.0	-10.06	309.47	6.41	-3.65
CC1CC2CC2CC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906722	0	43	0.0	-19.12	308.66	6.75	-12.37
CN1C=CC(=O)C(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906723	0	36	0.0	-26.85	295.98	5.05	-21.80
O=C(C=CC1=CC=CC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906724	0	37	0.0	-19.45	305.01	7.22	-12.23
O=C([C@@H]1C[C@@H]2CCCC[C@H]12)N1CCCC2(CC2)S1(=O)=O	REAL250004906725	0	43	0.0	-9.13	311.58	6.53	-2.60
CC1=NOC=C1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906726	0	35	0.0	-13.81	290.16	3.88	-9.93
COC1(CC(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906727	0	37	0.0	-11.22	294.85	3.19	-8.03
O=C(CC1CCC2CC2C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906728	0	43	0.0	-9.08	321.71	6.81	-2.27
CC1=NSC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906729	0	32	0.0	-18.10	276.39	3.95	-14.15
O=C([C@@H]1C[C@H]1CF)N1CCCC2(CC2)S1(=O)=O	REAL250004906730	0	33	0.0	-12.16	272.93	4.41	-7.75
O=C([C@@H]1C[C@H]1C1CCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906731	0	41	0.0	-21.21	324.37	5.44	-15.77
CC1=CSC(CC(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906732	0	36	0.0	-10.89	306.04	5.70	-5.19
O=C(C1CC=CCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906733	0	35	0.0	-21.58	278.59	4.40	-17.18
O=C(CC1CC(F)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906734	0	36	0.0	-11.62	288.65	5.09	-6.53
O=C(C=CC1=NC=CS1)N1CCCC2(CC2)S1(=O)=O	REAL250004906735	0	33	0.0	-17.25	292.64	4.55	-12.70
C=C(C)CCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906736	0	39	0.0	-9.62	311.57	5.73	-3.89
N#C[C@@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906737	0	31	0.0	-12.50	265.56	4.04	-8.46
CN(C)C(=O)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906738	0	39	0.0	-15.10	311.12	3.22	-11.88
O=C(CCC[N+](=O)[O-])N1CCCC2(CC2)S1(=O)=O	REAL250004906739	0	34	0.0	-13.32	284.71	4.12	-9.20
N#C[C@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906740	0	31	0.0	-16.15	261.69	3.97	-12.18
C=C(C)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906741	0	36	0.0	-9.62	289.77	4.93	-4.69
CCC(C(=O)N1CCCC2(CC2)S1(=O)=O)C(C)C	REAL250004906742	0	41	0.0	-9.61	295.60	5.29	-4.32
N#CC1=CN(CC(=O)N2CCCC3(CC3)S2(=O)=O)N=C1	REAL250004906743	0	34	0.0	-15.38	295.65	3.73	-11.65
CC(=CC(=O)N1CCCC2(CC2)S1(=O)=O)C(C)C	REAL250004906744	0	39	0.0	-17.45	303.18	6.12	-11.33
O=C(CCC1=CON=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906745	0	35	0.0	-12.84	290.50	4.13	-8.71
O=C(C1C2CCOCC21)N1CCCC2(CC2)S1(=O)=O	REAL250004906746	0	38	0.0	-11.94	288.03	5.04	-6.90
CCC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C(C)O1	REAL250004906747	0	39	0.0	-19.09	317.14	6.24	-12.85
CCC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C(C)O1	REAL250004906748	0	39	0.0	-13.12	317.82	5.50	-7.62
CC1OCCC1(F)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906749	0	37	0.0	-9.73	275.95	3.55	-6.18
CCC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)OC=N1	REAL250004906750	0	35	0.0	-18.82	287.17	1.97	-16.85
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)N=CS1	REAL250004906751	0	32	0.0	-18.38	273.50	4.23	-14.15
CSC(C(=O)N1CCCC2(CC2)S1(=O)=O)C(C)C	REAL250004906752	0	39	0.0	-21.41	300.62	5.46	-15.95
O=C(C1CC(F)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906753	0	33	0.0	-9.82	265.37	4.29	-5.53
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CC(C)=N1	REAL250004906754	0	38	0.0	-20.43	307.99	5.11	-15.32
CCC1=CNC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906755	0	37	0.0	-24.65	300.59	5.12	-19.53
O=C([C@@H]1CC[C@H]2C[C@@H]1CO2)N1CCCC2(CC2)S1(=O)=O	REAL250004906756	0	41	0.0	-21.96	303.10	4.52	-17.44
CCC(CCOC)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906757	0	42	0.0	-10.87	317.22	3.76	-7.11
CN1N=CC=C1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906758	0	36	0.0	-13.92	294.34	3.41	-10.51
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)CCO1	REAL250004906759	0	35	0.0	-18.72	273.95	4.00	-14.72
CCCN1C=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906760	0	39	0.0	-20.40	317.09	5.70	-14.70
C[C@H](CC(F)(F)F)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906761	0	35	0.0	-16.60	290.19	5.24	-11.36
CCN1C=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906762	0	37	0.0	-13.33	293.36	5.41	-7.92
NC(=O)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906763	0	33	0.0	-15.04	271.80	-0.22	-15.26
CC1CC(=O)NC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906764	0	37	0.0	-27.14	297.54	2.12	-25.02
O=C(C1CC2(C1)CCOC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906765	0	41	0.0	-10.32	312.84	4.16	-6.16
CCC1(CC)CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906766	0	45	0.0	-9.32	331.40	6.58	-2.74
O=C(CN1N=CN=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906767	0	31	0.0	-14.67	264.44	2.02	-12.65
CC1(C)[C@@H]2C[C@@H](C(=O)N3CCCC4(CC4)S3(=O)=O)C[C@@H]21	REAL250004906768	0	43	0.0	-9.61	316.82	6.46	-3.15
CC(C)=CCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906769	0	39	0.0	-9.69	307.40	5.69	-4.00
COC1=CC=NC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906770	0	36	0.0	-21.03	298.30	3.49	-17.54
CC(=O)OCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906771	0	38	0.0	-13.54	312.64	4.69	-8.85
CCCC(CC)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906772	0	44	0.0	-9.12	326.18	6.23	-2.89
O=C(C1C(F)(F)C12CC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906773	0	34	0.0	-10.86	289.82	5.28	-5.58
COCC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)OC=C1	REAL250004906774	0	37	0.0	-18.77	305.16	3.74	-15.03
COC1=CN=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906775	0	36	0.0	-19.88	294.14	3.04	-16.84
O=C(C=CC1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906776	0	34	0.0	-19.20	280.87	5.89	-13.31
O=C(C[C@H]1COC(=O)N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906777	0	35	0.0	-15.21	285.72	0.29	-14.92
CC1=CNC(CCC(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906778	0	39	0.0	-14.24	316.83	4.01	-10.23
CN1N=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1F	REAL250004906779	0	33	0.0	-18.05	280.75	4.04	-14.01
CC1(C)C(C(=O)N2CCCC3(CC3)S2(=O)=O)C1(F)F	REAL250004906780	0	36	0.0	-16.78	292.66	5.64	-11.14
O=C(C(F)CC1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906781	0	36	0.0	-19.69	294.33	6.10	-13.59
O=C(C1COC(=O)N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906782	0	32	0.0	-29.39	267.63	0.24	-29.15
O=C([C@H]1COC(=O)N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906783	0	32	0.0	-15.36	262.27	-0.36	-15.72
CCC(CC(=O)N1CCCC2(CC2)S1(=O)=O)C1CC1	REAL250004906784	0	42	0.0	-9.18	321.78	6.43	-2.75
CC(=CC1CC1)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906785	0	37	0.0	-10.27	297.03	5.59	-4.68
O=C(C1CC2(CC(=O)N2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906786	0	38	0.0	-13.74	304.48	0.84	-12.90
O=C(CCOC1CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906787	0	37	0.0	-10.59	299.89	3.76	-6.83
COCN1N=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906788	0	37	0.0	-16.99	309.04	1.61	-15.38
O=C(C=CC1=CC=NC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906789	0	35	0.0	-18.73	297.38	5.51	-13.22
N#C[C@@]1(O)C[C@H](C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906790	0	35	0.0	-11.49	289.31	1.14	-10.35
O=C(C1CC2(C1)CCCO2)N1CCCC2(CC2)S1(=O)=O	REAL250004906791	0	41	0.0	-12.43	311.98	5.24	-7.19
CCSC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906792	0	36	0.0	-21.83	296.82	5.54	-16.29
O=C(CC1COCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906793	0	38	0.0	-12.04	299.11	2.89	-9.15
CCC1(C)CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906794	0	42	0.0	-9.40	314.25	6.01	-3.39
CC(CC(=O)N1CCCC2(CC2)S1(=O)=O)C(F)F	REAL250004906795	0	35	0.0	-9.86	283.29	4.53	-5.33
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C(C)C=N1	REAL250004906796	0	38	0.0	-12.74	308.19	4.42	-8.32
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NC(C)=N1	REAL250004906797	0	37	0.0	-17.05	305.23	5.12	-11.93
CC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=NS1	REAL250004906798	0	32	0.0	-12.32	277.74	3.35	-8.97
O=C(C=CC1=CN=CC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906799	0	35	0.0	-19.55	297.24	3.85	-15.70
N#CCN1C=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906800	0	34	0.0	-27.22	295.01	4.68	-22.54
O=C(CC1C[C@@H]2COC[C@H]12)N1CCCC2(CC2)S1(=O)=O	REAL250004906801	0	41	0.0	-11.28	315.16	4.24	-7.04
CCN1C=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906802	0	35	0.0	-25.13	290.41	5.86	-19.27
N#CCN1N=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906803	0	34	0.0	-18.71	296.27	3.55	-15.16
CC(C)CC(F)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906804	0	38	0.0	-19.31	301.20	5.81	-13.50
C=C(Cl)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906805	0	33	0.0	-9.46	285.45	4.81	-4.65
CC(CC1CCC1)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906806	0	42	0.0	-9.52	312.77	6.50	-3.02
O=C(CCCC1CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906807	0	42	0.0	-9.40	325.31	6.55	-2.85
C[N@@H+]1CCCC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906808	0	42	1.0	-33.00	302.77	5.37	-27.63
C[N@H+]1CCCC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906808	1	42	1.0	-52.61	315.70	5.96	-46.65
CC(CN1C=CN=C1)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906809	0	39	0.0	-19.53	312.77	6.34	-13.19
C=CCC(C)(C)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906810	0	42	0.0	-8.65	316.47	5.92	-2.73
CCC(CC(=O)N1CCCC2(CC2)S1(=O)=O)OC	REAL250004906811	0	39	0.0	-10.79	302.70	4.18	-6.61
CCC(CC(=O)N1CCCC2(CC2)S1(=O)=O)C1CCC1	REAL250004906812	0	45	0.0	-8.92	333.90	6.81	-2.11
O=C(C1CC2CCC(C2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906813	0	43	0.0	-7.77	298.57	5.43	-2.34
CC1(C)C(=O)CC1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906814	0	38	0.0	-9.76	292.37	4.32	-5.44
CC(C)[C@@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906815	0	39	0.0	-19.55	308.06	6.46	-13.09
CCCC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)OC=N1	REAL250004906816	0	38	0.0	-18.41	308.22	2.75	-15.66
CC1=CC=C(C)C(C(=O)N2CCCC3(CC3)S2(=O)=O)=N1	REAL250004906817	0	38	0.0	-17.18	310.43	4.23	-12.95
O=C([C@@H]1CC=CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906818	0	37	0.0	-9.62	284.50	5.41	-4.21
O=C(CC1CC(=O)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906819	0	35	0.0	-12.69	284.76	4.08	-8.61
CCC1=CSC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906820	0	36	0.0	-17.43	301.04	6.09	-11.34
CC(C)C1CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906821	0	42	0.0	-9.15	320.57	6.16	-2.99
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NNC1=O	REAL250004906822	0	35	0.0	-17.60	291.76	2.38	-15.22
O=C(CC1=CN=CN=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906823	0	34	0.0	-12.69	283.71	3.90	-8.79
O=C(C=CC1=CC=CC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906824	0	37	0.0	-19.45	305.01	7.22	-12.23
CC1(F)CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906825	0	36	0.0	-10.10	283.49	4.96	-5.14
CCSCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906826	0	33	0.0	-11.24	278.64	4.31	-6.93
CN1C=NC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C1=O	REAL250004906827	0	35	0.0	-20.90	293.13	3.51	-17.39
C=CCC(CC(C)C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906828	0	45	0.0	-9.37	334.11	6.47	-2.90
CC1CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906829	0	37	0.0	-23.25	290.93	4.56	-18.69
C#CC1=CC=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906830	0	35	0.0	-20.23	298.97	6.95	-13.28
O=C(C1CC2(CC2F)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906831	0	37	0.0	-11.08	297.94	5.68	-5.40
O=C(C[C@@H]1CC=CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906832	0	40	0.0	-9.54	305.92	6.08	-3.46
CC1=CCC(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906833	0	40	0.0	-9.68	305.32	6.00	-3.68
CC[C@H](CC(=O)N1CCCC2(CC2)S1(=O)=O)C(C)C	REAL250004906834	0	44	0.0	-8.76	317.32	5.90	-2.86
CC1=C(CC(=O)N2CCCC3(CC3)S2(=O)=O)SC=C1	REAL250004906835	0	36	0.0	-11.65	303.45	5.60	-6.05
O=C(CC12CC(C1)C2)N1CCCC2(CC2)S1(=O)=O	REAL250004906836	0	37	0.0	-9.74	287.90	5.64	-4.10
CCC(C(=O)N1CCCC2(CC2)S1(=O)=O)N1C=NC=N1	REAL250004906837	0	38	0.0	-10.53	305.82	6.45	-4.08
O=C(C=CC1CCCO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906838	0	38	0.0	-20.73	305.47	4.57	-16.16
CCC=CC=CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906839	0	37	0.0	-18.46	304.92	6.51	-11.95
O=C(CC1CC=CC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906840	0	37	0.0	-9.51	290.20	5.47	-4.04
O=C(CCCCCF)N1CCCC2(CC2)S1(=O)=O	REAL250004906841	0	38	0.0	-10.84	305.20	5.42	-5.42
CCN1N=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1C	REAL250004906842	0	38	0.0	-17.20	307.05	3.89	-13.31
O=C(C1CC(=O)CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906843	0	33	0.0	-22.78	272.80	2.87	-19.91
CC1=NN=NN1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906844	0	34	0.0	-16.49	285.02	2.27	-14.22
CN1N=NC=C1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906845	0	35	0.0	-16.64	288.48	2.24	-14.40
O=C(N1CCCC2(CC2)S1(=O)=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004906846	0	34	0.0	-11.88	276.19	4.95	-6.93
O=C(C1=NC=C(F)C=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906847	0	31	0.0	-20.12	269.96	3.69	-16.43
CC1=NN(CC(=O)N2CCCC3(CC3)S2(=O)=O)N=N1	REAL250004906848	0	34	0.0	-15.10	286.31	1.89	-13.21
CCN1N=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=C1C	REAL250004906849	0	39	0.0	-20.39	315.02	5.48	-14.91
O=C(CC1CC2CC2C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906850	0	40	0.0	-9.37	307.56	6.32	-3.05
CCCN1C=CC=C1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906851	0	40	0.0	-13.11	314.93	6.18	-6.93
O=C(CC1CC2(CCC2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906852	0	43	0.0	-9.41	330.90	6.85	-2.56
CN1C=C(OCC(=O)N2CCCC3(CC3)S2(=O)=O)C=N1	REAL250004906853	0	37	0.0	-15.26	307.84	3.63	-11.63
O=C(C=CC1=CC=NC=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906854	0	36	0.0	-20.95	300.06	5.47	-15.48
O=C(C1COC(=O)O1)N1CCCC2(CC2)S1(=O)=O	REAL250004906855	0	31	0.0	-14.57	258.35	3.44	-11.13
CC(C(=O)N1CCCC2(CC2)S1(=O)=O)C1CCOC1	REAL250004906856	0	40	0.0	-10.27	301.47	3.49	-6.78
O=C([C@@H]1CC[C@@H]2C[C@@H]21)N1CCCC2(CC2)S1(=O)=O	REAL250004906857	0	37	0.0	-9.44	282.20	5.43	-4.01
CC1=CC=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906858	0	35	0.0	-19.23	288.05	5.43	-13.80
CC1CCOC1CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906859	0	40	0.0	-11.56	304.59	4.33	-7.23
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=NN1C	REAL250004906860	0	36	0.0	-21.30	293.61	4.57	-16.73
C=C1CC2(C1)CC(C(=O)N1CCCC3(CC3)S1(=O)=O)C2	REAL250004906861	0	41	0.0	-9.49	321.05	6.59	-2.90
O=C(CC12CCC(CC1)C2)N1CCCC2(CC2)S1(=O)=O	REAL250004906862	0	43	0.0	-9.20	317.40	6.50	-2.70
CCCOCCCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906863	0	42	0.0	-10.75	332.64	4.55	-6.20
CO[C@@H]1C[C@@]2(C(=O)N3CCCC4(CC4)S3(=O)=O)C[C@@H]12	REAL250004906864	0	38	0.0	-12.74	302.99	3.82	-8.92
CC1(CC(=O)N2CCCC3(CC3)S2(=O)=O)CCCO1	REAL250004906865	0	40	0.0	-12.16	305.27	4.68	-7.48
O=C(C1C2C3CC1C(=O)C32)N1CCCC2(CC2)S1(=O)=O	REAL250004906866	0	37	0.0	-12.44	288.56	4.91	-7.53
O=C(CC1CC2(CC2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906867	0	40	0.0	-9.54	314.29	6.39	-3.15
CC1=NN(C)C(CC(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906868	0	39	0.0	-14.95	316.37	4.01	-10.94
CCC(C)CC(C)C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906869	0	44	0.0	-9.42	324.39	6.15	-3.27
CC1(C)CC2(CC2C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906870	0	43	0.0	-19.42	334.16	7.44	-11.98
O=C(C1CCCC12CCC2)N1CCCC2(CC2)S1(=O)=O	REAL250004906871	0	43	0.0	-9.41	315.98	6.53	-2.88
O=C([C@@H]1CC1(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906872	0	30	0.0	-12.31	256.18	3.85	-8.46
O=C([C@H]1CC1(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906873	0	30	0.0	-10.43	257.56	3.82	-6.61
CC12CC(CC(=O)N3CCCC4(CC4)S3(=O)=O)(C1)CO2	REAL250004906874	0	41	0.0	-11.95	316.86	4.13	-7.82
C[C@@H]1C[C@@]2(C(=O)N3CCCC4(CC4)S3(=O)=O)C[C@@H]12	REAL250004906875	0	37	0.0	-10.40	290.56	5.47	-4.93
O=C([C@@H]1CCC(=O)O1)N1CCCC2(CC2)S1(=O)=O	REAL250004906876	0	33	0.0	-27.97	271.98	4.48	-23.49
O=C(C(F)C1CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906877	0	36	0.0	-19.72	287.28	5.74	-13.98
O=C(C(F)C1CCOC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906878	0	37	0.0	-19.99	291.38	3.68	-16.31
O=C(C1CC2(CCC2)CO1)N1CCCC2(CC2)S1(=O)=O	REAL250004906879	0	41	0.0	-12.03	312.78	5.26	-6.77
O=C(N1CCCC2(CC2)S1(=O)=O)C12CC(C1)OC2	REAL250004906880	0	35	0.0	-18.95	274.76	3.33	-15.62
COC1=CN=NC(C(=O)N2CCCC3(CC3)S2(=O)=O)=C1	REAL250004906881	0	35	0.0	-16.91	290.76	2.67	-14.24
C[C@H]1C(C(=O)N2CCCC3(CC3)S2(=O)=O)[C@H]1C	REAL250004906882	0	36	0.0	-9.82	284.97	4.95	-4.87
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906883	0	36	0.0	-18.55	299.87	6.01	-12.54
C[C@@H]1OCC[C@@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906884	0	37	0.0	-11.64	274.01	2.74	-8.90
O=C(C1CCCCC(=O)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906885	0	41	0.0	-12.74	304.64	5.78	-6.96
COC1(C#N)CC(C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906886	0	38	0.0	-11.46	308.14	3.38	-8.08
O=C(C1CCC2(CCC2)O1)N1CCCC2(CC2)S1(=O)=O	REAL250004906887	0	41	0.0	-12.48	313.88	5.56	-6.92
CC1CCCC(C(=O)N2CCCC3(CC3)S2(=O)=O)CC1	REAL250004906888	0	45	0.0	-18.60	329.92	7.14	-11.46
O=C(C1=CC=C2CCC2=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906889	0	37	0.0	-18.23	304.29	7.31	-10.92
O=C([C@@H]1C[C@@H]1C(F)F)N1CCCC2(CC2)S1(=O)=O	REAL250004906890	0	33	0.0	-11.80	271.58	4.66	-7.14
CC(C)(C#N)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906891	0	39	0.0	-12.77	310.13	5.03	-7.74
O=C(C1CC(C2CCC2)C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906892	0	43	0.0	-9.52	326.64	6.92	-2.60
CC(C)(F)CCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906893	0	38	0.0	-11.08	299.62	5.03	-6.05
CCC1=C(C)C(C(=O)N2CCCC3(CC3)S2(=O)=O)=NO1	REAL250004906894	0	38	0.0	-16.52	307.92	5.73	-10.79
O=C(CN1C=NC=N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906895	0	32	0.0	-15.54	268.98	4.73	-10.81
COCC(C)(O)CC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906896	0	40	0.0	-11.31	310.86	1.75	-9.56
CCC1=C(C(=O)N2CCCC3(CC3)S2(=O)=O)C=CS1	REAL250004906897	0	36	0.0	-17.41	301.01	6.14	-11.27
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCCC3(CC3)S2(=O)=O)C1	REAL250004906898	0	42	1.0	-39.48	316.68	5.45	-34.03
C#CCOCC(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906899	0	32	0.0	-13.88	274.47	3.84	-10.04
C#C[C@H]1C[C@H]1C(=O)N1CCCC2(CC2)S1(=O)=O	REAL250004906900	0	32	0.0	-11.79	267.60	4.83	-6.96
O=C([C@H]1CC(=O)N1)N1CCCC2(CC2)S1(=O)=O	REAL250004906901	0	31	0.0	-13.43	256.84	-0.43	-13.86
O=C([C@@H]1NC(=O)[C@H]2CC[C@H]21)N1CCCC2(CC2)S1(=O)=O	REAL250004906902	0	38	0.0	-14.94	294.19	2.46	-12.48
O=C(C1=COC(Cl)=C1)N1CCCC2(CC2)S1(=O)=O	REAL250004906903	0	30	0.0	-18.99	269.31	4.47	-14.52
O=C(C1C2C3CC1CC32)N1CCCC2(CC2)S1(=O)=O	REAL250004906904	0	38	0.0	-9.76	287.02	5.79	-3.97
O=C(C=CC1CCC1)N1CCCC2(CC2)S1(=O)=O	REAL250004906905	0	37	0.0	-18.52	297.07	6.43	-12.09
CC1=CC(C(=O)N2CCCC3(CC3)S2(=O)=O)=CN1C	REAL250004906906	0	37	0.0	-23.28	297.88	5.82	-17.46
CC1=NC=C(C(=O)N2CCCC3(CC3)S2(=O)=O)O1	REAL250004906907	0	32	0.0	-18.53	269.66	1.47	-17.06
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004906908	0	28	-1.0	-52.35	285.95	-1.66	-54.01
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004906909	0	35	-1.0	-55.21	302.35	-2.45	-57.66
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004906910	0	32	-1.0	-57.72	307.62	0.21	-57.51
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004906911	0	40	-1.0	-54.49	329.00	0.64	-53.85
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004906912	0	37	-1.0	-55.30	330.54	1.08	-54.22
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004906913	0	38	-1.0	-56.51	314.86	0.26	-56.25
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004906914	0	31	-1.0	-53.53	292.87	-0.10	-53.63
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004906915	0	30	-1.0	-55.73	281.73	-1.94	-57.67
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004906916	0	31	-1.0	-53.71	299.36	-0.48	-54.19
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004906917	0	28	-1.0	-57.88	269.20	-2.28	-60.16
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004906918	0	31	-1.0	-56.57	294.85	-0.61	-57.18
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004906919	0	31	-1.0	-57.95	299.74	-0.46	-58.41
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004906920	0	32	-1.0	-57.60	301.72	-0.91	-58.51
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004906921	0	31	-1.0	-63.37	291.03	-0.12	-63.49
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004906922	0	31	-1.0	-59.10	286.78	-0.19	-59.29
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004906923	0	33	-1.0	-53.29	287.35	-1.24	-54.53
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004906924	0	37	-1.0	-54.18	330.53	1.21	-52.97
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004906925	0	37	-1.0	-55.26	311.02	-0.02	-55.28
CCCCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906926	0	36	-1.0	-53.61	313.64	-0.26	-53.87
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004906927	0	28	-1.0	-57.98	277.94	-1.31	-59.29
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004906928	0	31	-1.0	-57.13	287.21	-1.51	-58.64
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004906929	0	35	-1.0	-55.66	304.20	-0.07	-55.73
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004906930	0	28	-1.0	-59.35	269.50	-2.28	-61.63
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004906931	0	32	-1.0	-53.21	307.58	0.22	-52.99
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004906932	0	34	-1.0	-55.26	292.18	-0.71	-55.97
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004906933	0	34	-1.0	-57.75	302.81	0.44	-57.31
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004906934	0	37	-1.0	-58.02	323.91	1.11	-56.91
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004906935	0	37	-1.0	-60.10	329.28	1.15	-58.95
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004906936	0	40	-1.0	-53.74	335.45	0.83	-52.91
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004906937	0	31	-1.0	-57.59	292.89	-0.11	-57.70
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004906938	0	28	-1.0	-57.19	277.94	-1.25	-58.44
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004906939	0	36	-1.0	-51.95	302.34	-0.79	-52.74
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004906940	0	34	-1.0	-57.82	306.70	-2.03	-59.85
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004906941	0	33	-1.0	-61.54	304.20	-1.46	-63.00
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCNC(C)=O)C=C1	REAL250004906942	0	37	-1.0	-58.61	329.66	1.26	-57.35
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004906943	0	37	-1.0	-57.91	324.18	1.12	-56.79
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004906944	0	34	-1.0	-59.76	308.18	0.48	-59.28
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004906945	0	37	-1.0	-60.40	325.13	1.03	-59.37
CCOCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906946	0	31	-1.0	-56.69	283.72	-2.36	-59.05
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004906947	0	36	-1.0	-53.87	309.69	-0.51	-54.38
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004906948	0	31	-1.0	-57.37	291.18	-2.49	-59.86
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004906949	0	35	-1.0	-54.68	303.14	-0.14	-54.82
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004906950	0	34	-1.0	-57.48	309.12	-0.69	-58.17
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004906951	0	37	-1.0	-55.23	325.89	0.89	-54.34
CC(=O)NCCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004906952	0	29	-1.0	-57.46	293.00	-1.51	-58.97
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004906953	0	32	-1.0	-60.06	290.55	-0.32	-60.38
COC(=O)NCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906954	0	32	-1.0	-50.28	298.64	-5.49	-55.77
CSC(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906955	0	31	-1.0	-56.06	290.45	-1.56	-57.62
CCSCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906956	0	34	-1.0	-51.68	315.32	-0.45	-52.13
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCNC(C)=O)O1	REAL250004906957	0	34	-1.0	-58.18	312.59	-0.68	-58.86
CCC1=NNC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)=C1	REAL250004906958	0	34	-1.0	-52.89	311.29	-2.56	-55.45
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004906959	0	38	-1.0	-55.58	327.04	-1.48	-57.06
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004906960	0	33	-1.0	-55.91	293.96	-3.30	-59.21
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004906961	0	33	-1.0	-51.74	303.24	-0.89	-52.63
COCCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906962	0	34	-1.0	-55.58	304.31	-2.75	-58.33
CCOC(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906963	0	34	-1.0	-57.52	303.92	-1.65	-59.17
CCOCCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906964	0	37	-1.0	-55.61	326.15	-1.77	-57.38
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004906965	0	37	-1.0	-52.07	324.94	-1.80	-53.87
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906966	0	35	-1.0	-59.50	319.36	-2.57	-62.07
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004906967	0	32	-1.0	-63.76	291.81	-1.72	-65.48
CC(=O)NCCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004906968	0	35	-1.0	-57.11	315.39	-0.78	-57.89
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004906969	0	34	-1.0	-59.24	308.16	0.50	-58.74
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004906970	0	37	-1.0	-54.52	312.32	0.02	-54.50
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004906971	0	37	-1.0	-58.35	319.65	0.98	-57.37
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004906972	0	31	-1.0	-53.24	298.83	-0.64	-53.88
CCCCC(CC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906973	0	42	-1.0	-53.96	346.64	1.54	-52.42
CCC(CC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906974	0	36	-1.0	-54.04	303.95	-0.05	-54.09
CCCCCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906975	0	39	-1.0	-53.59	335.12	0.53	-53.06
CC(=O)NCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906976	0	34	-1.0	-61.50	309.95	-4.27	-65.77
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004906977	0	35	-1.0	-59.74	304.94	-1.56	-61.30
COCCSCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906978	0	35	-1.0	-53.68	327.32	-2.18	-55.86
CCOC1CC1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906979	0	35	-1.0	-53.50	315.21	-1.89	-55.39
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004906980	0	32	-1.0	-50.22	292.86	-1.58	-51.80
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004906981	0	34	-1.0	-52.23	308.36	-4.06	-56.29
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004906982	0	31	-1.0	-58.42	291.09	-1.45	-59.87
C=CCSCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906983	0	32	-1.0	-55.14	306.46	-0.69	-55.83
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004906984	0	31	-1.0	-58.05	287.06	-1.63	-59.68
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004906985	0	35	-1.0	-60.57	310.70	0.18	-60.39
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004906986	0	34	-1.0	-53.84	311.30	-0.68	-54.52
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004906987	0	33	-1.0	-52.98	307.63	-1.41	-54.39
CC(=O)NCCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004906988	0	38	-1.0	-57.39	328.64	-0.31	-57.70
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906989	0	37	-1.0	-51.91	328.67	-3.25	-55.16
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004906990	0	34	-1.0	-53.22	311.53	-1.61	-54.83
CC(=O)NCCS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004906991	0	34	-1.0	-55.45	305.19	-2.59	-58.04
CC(=O)NCCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004906992	0	34	-1.0	-55.50	311.94	-0.63	-56.13
CCCCSCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906993	0	37	-1.0	-54.79	336.67	0.32	-54.47
CSCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906994	0	28	-1.0	-54.95	271.90	-2.14	-57.09
CCC(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906995	0	33	-1.0	-54.44	287.81	-1.29	-55.73
CSCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906996	0	31	-1.0	-51.49	293.57	-1.33	-52.82
CC(=O)NCCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004906997	0	37	-1.0	-55.84	328.54	-0.15	-55.99
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004906998	0	33	-1.0	-54.83	289.55	-1.37	-56.20
CCCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004906999	0	33	-1.0	-53.79	292.12	-1.03	-54.82
CCCCCCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907000	0	42	-1.0	-53.52	356.61	1.31	-52.21
CCCSCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907001	0	34	-1.0	-54.82	314.87	-0.45	-55.27
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004907002	0	35	-1.0	-55.55	306.72	0.12	-55.43
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004907003	0	35	-1.0	-57.29	304.27	0.00	-57.29
COC(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907004	0	31	-1.0	-57.00	282.09	-2.62	-59.62
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004907005	0	34	-1.0	-55.18	307.65	-1.45	-56.63
CCOC(CC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907006	0	37	-1.0	-56.39	324.95	-0.79	-57.18
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004907007	0	40	-1.0	-57.69	345.52	-0.17	-57.86
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907008	0	37	-1.0	-54.89	321.51	0.23	-54.66
CC(=O)NCCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004907009	0	30	-1.0	-69.51	290.65	-5.47	-74.98
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004907010	0	38	-1.0	-57.82	335.38	-0.05	-57.87
COC(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907011	0	31	-1.0	-57.00	282.09	-2.62	-59.62
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004907012	0	37	-1.0	-53.32	316.73	0.21	-53.11
CC(=O)NCCS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004907013	0	34	-1.0	-57.03	303.99	-1.63	-58.66
C=CCCOCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907014	0	35	-1.0	-56.33	318.01	-0.99	-57.32
COCCOCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907015	0	38	-1.0	-53.81	338.30	-3.28	-57.09
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004907016	0	32	-1.0	-51.05	289.66	-5.01	-56.06
CCCOCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907017	0	34	-1.0	-56.47	304.91	-1.55	-58.02
CCCCOC(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907018	0	40	-1.0	-57.27	346.94	-0.09	-57.36
CC(=O)NCCS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004907019	0	40	-1.0	-56.41	344.26	-0.26	-56.67
COCCCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907020	0	37	-1.0	-53.19	325.81	-1.97	-55.16
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907021	0	38	-1.0	-57.33	338.23	-0.30	-57.63
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004907022	0	30	-1.0	-56.57	294.87	-2.41	-58.98
CCC(OC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907023	0	34	-1.0	-55.70	303.15	-1.75	-57.45
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004907024	0	31	-1.0	-54.40	285.69	-2.02	-56.42
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004907025	0	34	-1.0	-57.29	311.95	-1.80	-59.09
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004907026	0	37	-1.0	-55.52	330.54	1.07	-54.45
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907027	0	36	-1.0	-55.74	303.78	-0.88	-56.62
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004907028	0	40	-1.0	-54.99	321.80	0.39	-54.60
COC(C)CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907029	0	34	-1.0	-55.54	301.93	-2.02	-57.56
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004907030	0	38	-1.0	-54.28	316.17	-2.08	-56.36
CCCC(C)CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907031	0	39	-1.0	-53.23	326.79	0.18	-53.05
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004907032	0	42	-1.0	-53.37	344.25	0.67	-52.70
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004907033	0	35	-1.0	-52.98	302.33	-2.43	-55.41
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004907034	0	27	-1.0	-59.90	272.18	-3.36	-63.26
CCC=C(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907035	0	34	-1.0	-57.15	299.68	-0.44	-57.59
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004907036	0	30	-1.0	-58.32	283.58	-4.94	-63.26
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004907037	0	37	-1.0	-56.32	311.23	-0.18	-56.50
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004907038	0	27	-1.0	-58.46	264.03	-5.77	-64.23
COC(=O)NCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907039	0	35	-1.0	-57.13	320.77	-4.86	-61.99
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004907040	0	38	-1.0	-54.78	325.04	0.62	-54.16
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004907041	0	42	-1.0	-53.97	347.37	0.65	-53.32
CCC(CC(=O)[N-]S(=O)(=O)CCNC(C)=O)C(C)C	REAL250004907042	0	42	-1.0	-54.03	337.51	0.39	-53.64
COCC(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907043	0	34	-1.0	-52.09	302.52	-2.83	-54.92
C=CCOCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907044	0	32	-1.0	-56.94	296.60	-1.78	-58.72
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004907045	0	34	-1.0	-59.23	309.31	-1.92	-61.15
CCN1C=C(C(=O)[N-]S(=O)(=O)CCNC(C)=O)C=N1	REAL250004907046	0	34	-1.0	-57.33	312.71	-1.62	-58.95
CCCCOCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907047	0	37	-1.0	-56.43	326.71	-0.78	-57.21
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004907048	0	38	-1.0	-53.09	319.75	-1.74	-54.83
CSCC(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907049	0	34	-1.0	-52.03	312.29	-0.79	-52.82
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004907050	0	35	-1.0	-56.43	313.91	0.96	-55.47
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004907051	0	40	-1.0	-55.63	332.16	0.57	-55.06
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004907052	0	34	-1.0	-53.86	302.24	-0.24	-54.10
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004907053	0	36	-1.0	-53.75	303.69	-0.75	-54.50
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004907054	0	35	-1.0	-52.73	310.69	-0.29	-53.02
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004907055	0	39	-1.0	-52.74	315.58	-0.43	-53.17
COC(C)(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907056	0	34	-1.0	-58.55	295.57	-2.16	-60.71
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004907057	0	36	-1.0	-52.04	302.56	-2.30	-54.34
CCCC(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907058	0	36	-1.0	-54.62	309.01	-0.52	-55.14
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004907059	0	33	-1.0	-58.91	301.80	-3.54	-62.45
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004907060	0	39	-1.0	-54.10	325.85	-0.12	-54.22
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004907061	0	32	-1.0	-54.61	284.66	-0.80	-55.41
CCC1=C(C(=O)[N-]S(=O)(=O)CCNC(C)=O)N=CO1	REAL250004907062	0	33	-1.0	-58.81	303.48	-4.19	-63.00
CSCCCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907063	0	37	-1.0	-52.85	336.57	0.21	-52.64
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004907064	0	35	-1.0	-53.86	303.06	-2.54	-56.40
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004907065	0	40	-1.0	-55.57	325.62	0.38	-55.19
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004907066	0	34	-1.0	-57.55	309.98	-0.38	-57.93
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004907067	0	34	-1.0	-54.49	297.03	-0.51	-55.00
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907068	0	39	-1.0	-52.12	316.56	-0.31	-52.43
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004907069	0	33	-1.0	-54.77	297.68	-1.32	-56.09
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004907070	0	40	-1.0	-55.58	331.01	0.57	-55.01
CCC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CC1	REAL250004907071	0	34	-1.0	-56.89	302.20	-0.60	-57.49
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004907072	0	31	-1.0	-56.90	294.81	-0.67	-57.57
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004907073	0	34	-1.0	-58.68	308.69	-0.80	-59.48
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004907074	0	37	-1.0	-54.05	318.87	0.26	-53.79
C=CCOCCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907075	0	38	-1.0	-55.76	339.07	-1.21	-56.97
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004907076	0	30	-1.0	-56.23	276.90	-2.72	-58.95
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004907077	0	30	-1.0	-48.65	288.77	-1.43	-50.08
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004907078	0	34	-1.0	-54.03	299.64	-0.47	-54.50
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004907079	0	34	-1.0	-54.80	311.27	-0.84	-55.64
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004907080	0	42	-1.0	-54.09	337.03	0.47	-53.62
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004907081	0	33	-1.0	-60.14	298.63	-1.45	-61.59
CCC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CCC1	REAL250004907082	0	37	-1.0	-57.18	312.88	-0.29	-57.47
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004907083	0	40	-1.0	-55.65	331.36	1.01	-54.64
CCOCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907084	0	34	-1.0	-51.83	304.65	-2.54	-54.37
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004907085	0	38	-1.0	-53.50	325.81	-1.77	-55.27
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004907086	0	34	-1.0	-56.26	294.50	-0.78	-57.04
C=CCCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907087	0	34	-1.0	-53.79	304.93	-0.47	-54.26
CC(=O)NCCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004907088	0	36	-1.0	-60.08	319.15	-2.90	-62.98
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004907089	0	38	-1.0	-57.23	324.92	0.64	-56.59
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004907090	0	31	-1.0	-49.83	288.81	-1.12	-50.95
CCCC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CC1	REAL250004907091	0	37	-1.0	-57.34	323.54	0.16	-57.18
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907092	0	42	-1.0	-57.11	335.67	0.06	-57.05
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004907093	0	32	-1.0	-57.72	287.17	-0.67	-58.39
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004907094	0	32	-1.0	-63.14	295.95	-0.66	-63.80
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004907095	0	32	-1.0	-57.21	288.01	-0.58	-57.79
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004907096	0	38	-1.0	-57.94	323.25	-0.73	-58.67
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004907097	0	35	-1.0	-56.95	303.83	-2.42	-59.37
CCC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)COC1	REAL250004907098	0	35	-1.0	-55.69	304.33	-2.67	-58.36
COCC(C)CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907099	0	37	-1.0	-54.77	320.29	-2.13	-56.90
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004907100	0	33	-1.0	-54.94	303.97	-1.38	-56.32
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907101	0	37	-1.0	-57.16	321.34	1.13	-56.03
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004907102	0	35	-1.0	-54.13	307.92	-4.02	-58.15
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004907103	0	33	-1.0	-55.56	298.00	-1.37	-56.93
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907104	0	37	-1.0	-55.23	313.33	0.00	-55.23
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004907105	0	35	-1.0	-56.32	306.96	0.14	-56.18
CCC(CC)CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907106	0	39	-1.0	-54.08	319.71	-0.07	-54.15
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004907107	0	30	-1.0	-51.83	287.87	-1.89	-53.72
CCCC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CCC1	REAL250004907108	0	40	-1.0	-57.67	333.73	0.51	-57.16
CCC(=CC(=O)[N-]S(=O)(=O)CCNC(C)=O)CC	REAL250004907109	0	37	-1.0	-54.85	318.89	0.15	-54.70
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004907110	0	33	-1.0	-56.06	302.90	-1.33	-57.39
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004907111	0	40	-1.0	-54.18	332.17	0.66	-53.52
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004907112	0	38	-1.0	-56.56	324.46	0.62	-55.94
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004907113	0	37	-1.0	-57.42	314.98	-0.22	-57.64
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004907114	0	32	-1.0	-50.62	293.91	-1.00	-51.62
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004907115	0	33	-1.0	-57.17	304.24	-1.38	-58.55
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004907115	1	33	-1.0	-59.38	305.14	-1.77	-61.15
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004907116	0	34	-1.0	-55.32	296.57	-0.64	-55.96
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004907117	0	34	-1.0	-59.36	312.19	-0.78	-60.14
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907118	0	36	-1.0	-51.57	320.92	-1.26	-52.83
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907119	0	38	-1.0	-54.02	333.32	0.94	-53.08
CSC=CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907120	0	29	-1.0	-54.66	284.78	-1.67	-56.33
CCC1CCC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)O1	REAL250004907121	0	38	-1.0	-59.86	327.36	-0.54	-60.40
CCC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CCCC1	REAL250004907122	0	40	-1.0	-55.53	324.79	1.12	-54.41
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907123	0	36	-1.0	-59.86	316.62	-0.78	-60.64
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004907124	0	38	-1.0	-54.00	327.28	1.43	-52.57
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004907125	0	34	-1.0	-54.98	296.25	-0.64	-55.62
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004907126	0	33	-1.0	-60.88	304.06	-1.44	-62.32
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004907127	0	34	-1.0	-57.18	311.82	-0.64	-57.82
CCCC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)C(C)C	REAL250004907128	0	42	-1.0	-53.87	341.84	1.30	-52.57
CCCC(CCC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907129	0	42	-1.0	-54.40	346.85	1.51	-52.89
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004907130	0	30	-1.0	-56.42	293.75	-0.86	-57.28
COCC(C)(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907131	0	37	-1.0	-52.79	321.17	-2.18	-54.97
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004907132	0	31	-1.0	-56.10	289.90	-1.47	-57.57
CSC(C)CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907133	0	34	-1.0	-55.79	309.68	-0.79	-56.58
COCCC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CC1	REAL250004907134	0	38	-1.0	-56.01	335.70	-1.54	-57.55
CCC(SC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907135	0	34	-1.0	-52.73	311.58	-0.85	-53.58
CC(=O)NCCS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004907136	0	38	-1.0	-58.10	326.03	-0.55	-58.65
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004907137	0	35	-1.0	-58.51	303.41	-1.32	-59.83
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004907138	0	35	-1.0	-57.66	305.11	0.01	-57.65
CCC(C)OCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907139	0	37	-1.0	-57.30	324.76	-0.82	-58.12
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004907140	0	34	-1.0	-54.94	296.26	-0.65	-55.59
CC(=O)NCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004907141	0	38	-1.0	-57.56	317.65	0.23	-57.33
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004907142	0	35	-1.0	-57.23	312.15	-0.29	-57.52
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004907143	0	32	-1.0	-57.37	286.09	-3.46	-60.83
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004907144	0	37	-1.0	-56.00	312.95	-0.10	-56.10
COCCCOCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907145	0	38	-1.0	-58.44	338.87	-2.48	-60.92
CC(=O)NCCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004907146	0	37	-1.0	-57.53	318.02	-1.24	-58.77
COCCCC(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907147	0	40	-1.0	-53.82	342.97	-1.45	-55.27
CSC(C)CCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907148	0	37	-1.0	-54.84	331.62	-0.05	-54.89
C#CCCCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907149	0	35	-1.0	-53.59	319.12	0.27	-53.32
COCC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CC1	REAL250004907150	0	35	-1.0	-58.76	309.91	-1.36	-60.12
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004907151	0	30	-1.0	-55.03	281.86	-5.00	-60.03
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004907152	0	33	-1.0	-55.78	303.86	-4.26	-60.04
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004907153	0	27	-1.0	-47.54	280.95	-1.41	-48.95
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004907154	0	36	-1.0	-53.91	325.39	-0.58	-54.49
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907155	0	35	-1.0	-51.01	318.89	-4.58	-55.59
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004907156	0	38	-1.0	-57.98	321.96	0.78	-57.20
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004907157	0	36	-1.0	-52.96	325.41	-0.56	-53.52
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004907158	0	36	-1.0	-56.71	324.71	-0.56	-57.27
C#CCOCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907159	0	33	-1.0	-52.62	310.43	-1.99	-54.61
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907160	0	42	-1.0	-52.87	334.62	0.48	-52.39
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004907161	0	38	-1.0	-55.35	323.53	-1.68	-57.03
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004907162	0	37	-1.0	-55.33	313.84	-0.08	-55.41
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004907163	0	31	-1.0	-54.93	294.19	-1.58	-56.51
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004907164	0	29	-1.0	-51.26	276.38	-2.15	-53.41
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907165	0	39	-1.0	-56.42	319.71	-0.42	-56.84
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004907166	0	36	-1.0	-57.69	315.63	-1.99	-59.68
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004907167	0	33	-1.0	-56.67	293.84	-2.40	-59.07
COC(=O)C1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CC1	REAL250004907168	0	34	-1.0	-54.09	311.91	-0.85	-54.94
CC#CCCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907169	0	35	-1.0	-56.31	319.75	0.44	-55.87
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004907170	0	35	-1.0	-52.69	302.59	-2.78	-55.47
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004907171	0	35	-1.0	-55.01	302.50	-0.14	-55.15
CC(=O)NCCS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004907172	0	37	-1.0	-53.85	315.61	-4.63	-58.48
COC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CCC1	REAL250004907173	0	35	-1.0	-54.56	303.73	-2.35	-56.91
CC(=O)NCCS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004907174	0	31	-1.0	-51.55	287.78	-4.89	-56.44
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004907175	0	30	-1.0	-51.19	288.57	-2.04	-53.23
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004907176	0	37	-1.0	-54.10	315.80	-4.89	-58.99
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004907177	0	38	-1.0	-58.12	317.35	-1.93	-60.05
C#CCCCCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907178	0	38	-1.0	-55.41	340.92	1.04	-54.37
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004907179	0	40	-1.0	-55.40	333.08	0.45	-54.95
COC(C)CCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907180	0	37	-1.0	-54.98	323.86	-1.97	-56.95
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004907181	0	37	-1.0	-55.81	326.06	0.93	-54.88
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004907182	0	37	-1.0	-55.81	326.03	0.93	-54.88
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907183	0	39	-1.0	-53.84	321.42	-0.12	-53.96
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004907184	0	40	-1.0	-55.77	346.42	-1.03	-56.80
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004907185	0	35	-1.0	-57.09	313.46	-2.21	-59.30
C=CCC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CCC1	REAL250004907186	0	38	-1.0	-55.71	324.33	0.97	-54.74
COC1(CC(=O)[N-]S(=O)(=O)CCNC(C)=O)CCC1	REAL250004907187	0	38	-1.0	-57.20	322.06	-1.60	-58.80
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004907188	0	38	-1.0	-52.39	319.18	-1.76	-54.15
C#CCCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907189	0	32	-1.0	-55.47	297.90	-0.51	-55.98
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004907190	0	36	-1.0	-56.71	324.71	-0.56	-57.27
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004907191	0	34	-1.0	-53.71	299.77	-0.57	-54.28
CCC(C)CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907192	0	36	-1.0	-53.47	305.58	-0.58	-54.05
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004907193	0	40	-1.0	-56.00	324.67	0.26	-55.74
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004907194	0	33	-1.0	-58.52	304.18	-1.19	-59.71
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004907195	0	35	-1.0	-55.63	317.15	-2.78	-58.41
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004907196	0	31	-1.0	-59.44	291.40	-1.45	-60.89
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004907197	0	31	-1.0	-61.70	288.21	-3.14	-64.84
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004907198	0	40	-1.0	-55.27	327.72	0.44	-54.83
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004907199	0	35	-1.0	-51.95	304.20	-2.46	-54.41
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004907200	0	33	-1.0	-53.94	295.38	-1.25	-55.19
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907201	0	34	-1.0	-54.78	307.21	-1.16	-55.94
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004907202	0	38	-1.0	-58.21	317.44	0.63	-57.58
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004907203	0	31	-1.0	-55.20	289.59	-1.63	-56.83
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004907204	0	33	-1.0	-52.77	305.33	-2.84	-55.61
COC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)C(C)C	REAL250004907205	0	37	-1.0	-55.89	318.45	-0.64	-56.53
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004907206	0	35	-1.0	-60.68	311.14	-2.63	-63.31
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004907207	0	40	-1.0	-56.07	327.54	0.29	-55.78
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004907208	0	35	-1.0	-51.11	309.25	-4.53	-55.64
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004907209	0	34	-1.0	-53.64	298.81	-0.67	-54.31
CCC1=NC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)=CO1	REAL250004907210	0	33	-1.0	-58.22	307.48	-4.26	-62.48
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004907211	0	38	-1.0	-56.08	321.27	0.55	-55.53
CC(=O)CCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907212	0	35	-1.0	-62.97	314.92	-1.11	-64.08
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004907213	0	40	-1.0	-54.65	326.43	0.44	-54.21
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004907214	0	37	-1.0	-55.65	325.77	0.93	-54.72
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004907215	0	29	-1.0	-54.93	277.31	-2.27	-57.20
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004907216	0	36	-1.0	-62.06	325.72	-0.81	-62.87
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004907217	0	34	-1.0	-57.12	298.89	-0.59	-57.71
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004907218	0	31	-1.0	-53.21	282.28	-1.25	-54.46
CCOCC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CC1	REAL250004907219	0	38	-1.0	-58.76	331.77	-0.37	-59.13
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004907220	0	38	-1.0	-59.90	320.38	-0.41	-60.31
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907221	0	42	-1.0	-56.67	341.21	0.35	-56.32
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004907222	0	31	-1.0	-54.36	292.26	-0.90	-55.26
CCCCC(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907223	0	39	-1.0	-54.60	330.77	0.27	-54.33
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004907224	0	30	-1.0	-51.06	280.70	-3.42	-54.48
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004907225	0	38	-1.0	-55.11	314.90	-1.78	-56.89
COC(C)(C)CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907226	0	37	-1.0	-56.76	311.18	-1.51	-58.27
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004907227	0	27	-1.0	-56.16	273.22	-3.23	-59.39
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004907228	0	32	-1.0	-49.28	308.22	-0.99	-50.27
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004907229	0	34	-1.0	-45.85	301.62	-1.17	-47.02
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907230	0	37	-1.0	-59.10	314.11	-1.51	-60.61
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004907231	0	34	-1.0	-52.26	306.01	-0.53	-52.79
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004907232	0	42	0.0	-49.29	335.24	0.01	-49.28
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004907232	1	41	-1.0	-52.49	330.85	-2.24	-54.73
CCC1=C(C(=O)[N-]S(=O)(=O)CCNC(C)=O)C=CO1	REAL250004907233	0	34	-1.0	-57.63	309.00	-0.75	-58.38
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004907234	0	38	-1.0	-55.79	319.98	-1.73	-57.52
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004907235	0	35	-1.0	-63.35	311.12	-0.22	-63.57
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004907236	0	38	-1.0	-54.79	318.98	-1.93	-56.72
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004907237	0	30	-1.0	-58.75	293.71	-2.03	-60.78
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)=C1	REAL250004907238	0	36	-1.0	-56.03	324.66	-0.55	-56.58
CSC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CCC1	REAL250004907239	0	35	-1.0	-53.90	317.62	-0.16	-54.06
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004907240	0	30	-1.0	-52.97	283.31	-1.55	-54.52
CC=C(CC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907241	0	34	-1.0	-57.54	300.53	-0.51	-58.05
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004907242	0	36	-1.0	-55.89	314.47	-2.25	-58.14
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004907243	0	33	-1.0	-56.60	296.25	-3.14	-59.74
COC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)C1CC1	REAL250004907244	0	35	-1.0	-57.89	309.39	-1.04	-58.93
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004907245	0	33	-1.0	-55.32	303.55	-1.35	-56.67
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004907246	0	33	-1.0	-51.44	299.19	-1.20	-52.64
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004907247	0	32	-1.0	-56.91	309.54	-2.40	-59.31
COC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CCCC1	REAL250004907248	0	38	-1.0	-55.05	318.77	-1.77	-56.82
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004907249	0	36	-1.0	-62.34	327.82	0.64	-61.70
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907250	0	40	-1.0	-55.80	335.96	0.05	-55.75
CC(=O)NCCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004907251	0	35	-1.0	-54.25	303.83	-2.47	-56.72
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004907252	0	28	-1.0	-56.69	283.89	-1.71	-58.40
CSC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CC1	REAL250004907253	0	32	-1.0	-53.93	304.14	-0.72	-54.65
CCC(C)CCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907254	0	39	-1.0	-53.88	327.92	0.14	-53.74
CCC1OCCC1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907255	0	38	-1.0	-55.44	320.37	-1.81	-57.25
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004907256	0	35	-1.0	-55.62	308.70	-2.61	-58.23
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004907257	0	37	-1.0	-55.24	310.95	-0.31	-55.55
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004907258	0	31	-1.0	-58.63	299.80	-0.50	-59.13
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004907259	0	34	-1.0	-58.25	308.13	-0.95	-59.20
CC(=O)NCCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004907260	0	28	-1.0	-54.48	273.46	-2.97	-57.45
COCC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CCC1	REAL250004907261	0	38	-1.0	-58.51	325.66	-1.16	-59.67
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004907262	0	30	-1.0	-56.40	285.52	-4.15	-60.55
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004907263	0	34	-1.0	-59.27	313.07	-0.83	-60.10
CSCC(C)(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907264	0	37	-1.0	-52.68	329.35	-0.34	-53.02
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004907265	0	38	-1.0	-54.93	319.52	0.20	-54.73
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004907266	0	31	-1.0	-56.90	295.77	-0.56	-57.46
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004907267	0	38	-1.0	-54.14	320.45	0.71	-53.43
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907268	0	34	-1.0	-55.95	302.42	-0.35	-56.30
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004907269	0	28	-1.0	-53.19	272.35	-1.63	-54.82
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004907270	0	40	-1.0	-56.57	328.18	0.32	-56.25
CC(=O)NCCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004907271	0	28	-1.0	-52.68	285.05	-1.74	-54.42
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004907272	0	40	-1.0	-56.03	341.34	0.95	-55.08
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907273	0	36	-1.0	-53.46	317.14	-1.97	-55.43
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004907274	0	39	-1.0	-53.85	331.18	0.26	-53.59
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004907275	0	27	-1.0	-58.24	271.74	-2.82	-61.06
CCC1CCCC1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907276	0	40	-1.0	-56.32	328.43	0.44	-55.88
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907277	0	33	-1.0	-59.40	309.42	-1.11	-60.51
CCC(C)=CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907278	0	34	-1.0	-55.23	300.29	-0.55	-55.78
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004907279	0	36	-1.0	-58.23	318.56	-1.89	-60.12
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004907280	0	40	-1.0	-56.69	325.95	0.66	-56.03
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004907281	0	33	-1.0	-54.03	312.26	-1.58	-55.61
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907282	0	34	-1.0	-54.63	298.31	-0.97	-55.60
CC(=O)NCCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004907283	0	32	-1.0	-55.18	303.95	-0.44	-55.62
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004907284	0	35	-1.0	-56.14	313.03	0.46	-55.68
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)=N1	REAL250004907285	0	33	-1.0	-56.55	307.31	-3.30	-59.85
CNC(=O)NCCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907286	0	36	-1.0	-61.80	324.50	-5.60	-67.40
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907287	0	37	-1.0	-55.38	318.71	-0.28	-55.66
CCC1CC1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907288	0	34	-1.0	-55.02	296.98	-0.42	-55.44
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004907289	0	33	-1.0	-59.97	297.22	-1.16	-61.13
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907290	0	33	-1.0	-51.54	302.55	-2.57	-54.11
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004907291	0	31	-1.0	-57.94	291.49	-1.30	-59.24
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004907292	0	35	-1.0	-54.32	310.29	0.07	-54.25
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004907293	0	32	-1.0	-62.48	297.14	-1.00	-63.48
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004907294	0	31	-1.0	-57.38	299.59	-0.59	-57.97
CCCC(OC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907295	0	37	-1.0	-55.89	324.89	-1.01	-56.90
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004907296	0	31	-1.0	-64.47	290.63	-2.52	-66.99
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004907297	0	28	-1.0	-61.69	283.06	-1.20	-62.89
COCC(C)C(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907298	0	40	-1.0	-55.18	336.41	-1.66	-56.84
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907299	0	37	-1.0	-55.68	323.63	0.43	-55.25
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004907300	0	27	-1.0	-55.69	272.62	-3.11	-58.80
COC(C)(C(=O)[N-]S(=O)(=O)CCNC(C)=O)C1CC1	REAL250004907301	0	38	-1.0	-58.89	321.75	-0.23	-59.12
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004907302	0	33	-1.0	-58.75	303.98	-4.24	-62.99
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004907303	0	37	-1.0	-53.82	323.75	0.53	-53.29
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004907304	0	40	-1.0	-51.82	325.73	0.48	-51.34
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004907305	0	37	-1.0	-53.98	316.03	-0.08	-54.06
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004907306	0	31	-1.0	-57.56	303.58	-1.78	-59.34
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004907307	0	35	-1.0	-52.26	311.11	-0.31	-52.57
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004907308	0	34	-1.0	-54.52	301.44	-0.37	-54.89
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004907309	0	30	-1.0	-58.32	286.11	-3.98	-62.30
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004907310	0	31	-1.0	-58.46	285.59	-0.66	-59.12
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004907311	0	36	-1.0	-55.62	325.30	-0.76	-56.38
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907312	0	35	-1.0	-53.89	312.73	-0.28	-54.17
COCCC(C)(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907313	0	40	-1.0	-57.61	337.16	-1.81	-59.42
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004907314	0	32	-1.0	-52.16	289.06	-3.27	-55.43
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004907315	0	34	-1.0	-53.88	308.64	-0.47	-54.35
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004907316	0	37	-1.0	-56.08	313.11	-0.14	-56.22
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004907317	0	40	-1.0	-53.22	326.55	0.45	-52.77
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004907318	0	37	-1.0	-59.21	334.49	0.26	-58.95
CCOC1CC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)C1	REAL250004907319	0	38	-1.0	-54.22	330.77	-1.33	-55.55
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004907320	0	38	-1.0	-57.54	323.34	0.64	-56.90
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004907321	0	32	-1.0	-58.89	299.30	-2.58	-61.47
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004907322	0	36	-1.0	-59.86	307.20	-2.14	-62.00
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004907323	0	42	-1.0	-53.51	352.70	1.03	-52.48
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004907324	0	38	-1.0	-54.61	316.77	-1.66	-56.27
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004907325	0	37	-1.0	-54.74	316.00	0.05	-54.69
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907326	0	40	-1.0	-57.81	334.52	-0.57	-58.38
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004907327	0	34	-1.0	-64.42	308.76	-1.86	-66.28
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907328	0	42	-1.0	-55.11	343.88	0.68	-54.43
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004907329	0	34	-1.0	-54.47	304.08	-1.37	-55.84
COCC(C)(C)CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907330	0	40	-1.0	-52.84	333.92	-1.57	-54.41
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004907331	0	37	-1.0	-58.37	315.77	-0.01	-58.38
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)=N1	REAL250004907332	0	36	-1.0	-61.49	324.87	-0.66	-62.15
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004907333	0	36	-1.0	-62.10	320.96	-0.91	-63.01
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004907334	0	34	-1.0	-53.09	309.91	-0.34	-53.43
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004907335	0	30	-1.0	-50.09	288.62	-1.44	-51.53
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004907336	0	36	-1.0	-55.81	307.57	0.16	-55.65
COC(CC(C)C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907337	0	40	-1.0	-56.02	342.01	-0.49	-56.51
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004907338	0	38	-1.0	-55.18	318.44	0.60	-54.58
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004907339	0	32	-1.0	-56.19	292.09	-0.32	-56.51
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004907340	0	31	-1.0	-55.25	290.25	-0.93	-56.18
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004907341	0	32	-1.0	-54.77	294.60	-0.52	-55.29
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004907342	0	40	-1.0	-53.87	320.69	0.30	-53.57
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004907343	0	37	-1.0	-55.54	317.37	0.06	-55.48
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004907344	0	31	-1.0	-60.27	284.03	-1.02	-61.29
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907345	0	37	-1.0	-54.12	314.75	-0.47	-54.59
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004907346	0	38	-1.0	-55.52	324.71	0.56	-54.96
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)=N1	REAL250004907347	0	34	-1.0	-64.63	311.92	-1.66	-66.29
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004907348	0	28	-1.0	-52.73	266.32	-1.74	-54.47
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004907349	0	38	-1.0	-56.15	327.75	0.70	-55.45
COC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CC1	REAL250004907350	0	32	-1.0	-53.80	289.71	-2.56	-56.36
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004907351	0	33	-1.0	-53.47	295.92	-1.63	-55.10
COCC1(CC(=O)[N-]S(=O)(=O)CCNC(C)=O)CC1	REAL250004907352	0	38	-1.0	-54.14	332.54	-1.50	-55.64
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004907353	0	34	-1.0	-63.67	311.16	-1.83	-65.50
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004907354	0	34	-1.0	-57.82	299.71	-0.38	-58.20
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCNC(C)=O)O1	REAL250004907355	0	32	-1.0	-55.14	301.88	-1.80	-56.94
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004907356	0	34	-1.0	-54.28	312.69	-0.51	-54.79
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004907357	0	31	-1.0	-58.04	283.53	-0.71	-58.75
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004907358	0	40	-1.0	-55.22	332.13	0.58	-54.64
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004907359	0	38	-1.0	-56.61	329.31	0.95	-55.66
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004907360	0	33	-1.0	-57.21	295.92	-2.59	-59.80
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907361	0	39	-1.0	-55.91	325.29	-0.13	-56.04
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004907362	0	40	-1.0	-55.89	332.71	0.33	-55.56
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004907363	0	35	-1.0	-54.80	301.63	-0.04	-54.84
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004907364	0	38	-1.0	-55.39	318.09	0.54	-54.85
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004907365	0	34	-1.0	-54.78	313.99	-0.10	-54.88
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004907366	0	34	-1.0	-56.79	310.45	-0.83	-57.62
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907367	0	39	-1.0	-53.03	336.08	0.23	-52.80
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004907368	0	37	-1.0	-56.44	312.57	-0.35	-56.79
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907369	0	38	-1.0	-59.82	319.08	-0.44	-60.26
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004907370	0	34	-1.0	-51.87	311.57	-0.42	-52.29
CC(=O)NCCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004907371	0	31	-1.0	-62.35	296.73	-2.06	-64.41
CCCC=CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907372	0	34	-1.0	-55.74	305.30	-0.42	-56.16
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004907373	0	30	-1.0	-64.97	287.15	-2.01	-66.98
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004907374	0	31	-1.0	-58.85	288.07	-1.62	-60.47
COCC(OC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907375	0	35	-1.0	-55.22	312.28	-3.16	-58.38
CCCC(OCC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907376	0	40	-1.0	-56.58	346.40	-0.01	-56.59
COC1CC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)C1	REAL250004907377	0	35	-1.0	-54.40	309.22	-2.30	-56.70
CCOC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)C1CC1	REAL250004907378	0	38	-1.0	-58.29	333.26	0.17	-58.12
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004907379	0	30	-1.0	-49.35	275.46	-1.80	-51.15
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004907380	0	30	-1.0	-58.92	292.33	-2.42	-61.34
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004907381	0	30	-1.0	-54.39	281.58	-5.99	-60.38
CC(=O)NCCS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004907382	0	34	-1.0	-55.01	311.07	-0.03	-55.04
CC(=O)NCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004907382	1	35	0.0	-51.44	314.49	0.49	-50.95
CCOC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CCC1	REAL250004907383	0	38	-1.0	-55.12	325.68	-1.39	-56.51
COC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)C1CCC1	REAL250004907384	0	38	-1.0	-56.62	328.19	-0.40	-57.02
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004907385	0	33	-1.0	-54.85	295.18	-2.43	-57.28
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004907386	0	35	-1.0	-55.40	303.39	0.04	-55.36
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004907387	0	35	-1.0	-55.68	307.50	0.07	-55.61
CC(=O)NCCS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004907388	0	34	-1.0	-58.15	311.11	-1.68	-59.83
CCOC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)C(C)C	REAL250004907389	0	40	-1.0	-57.24	337.29	0.15	-57.09
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004907390	0	37	-1.0	-51.90	320.37	-2.82	-54.72
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004907391	0	30	-1.0	-53.16	283.24	-2.25	-55.41
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907392	0	33	-1.0	-53.36	304.74	-1.53	-54.89
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907393	0	37	-1.0	-51.84	322.03	-3.44	-55.28
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004907394	0	31	-1.0	-60.20	287.62	-1.33	-61.53
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004907395	0	33	-1.0	-54.50	301.28	-3.33	-57.83
CC(=O)NCCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004907396	0	38	-1.0	-57.88	318.43	0.54	-57.34
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004907397	0	34	-1.0	-59.18	305.08	-0.28	-59.46
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907398	0	37	-1.0	-58.95	317.42	-1.24	-60.19
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004907399	0	38	-1.0	-56.50	327.90	0.85	-55.65
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004907400	0	35	-1.0	-53.03	307.37	-2.46	-55.49
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004907401	0	38	-1.0	-56.25	321.63	0.91	-55.34
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004907402	0	38	-1.0	-56.71	322.78	0.47	-56.24
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907403	0	37	-1.0	-51.51	320.85	-0.85	-52.36
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004907404	0	29	-1.0	-58.58	277.63	-3.18	-61.76
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004907405	0	38	-1.0	-53.09	321.36	-1.86	-54.95
COCC=CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907406	0	32	-1.0	-57.16	296.06	-2.92	-60.08
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004907407	0	29	-1.0	-52.42	290.30	-1.75	-54.17
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004907408	0	30	-1.0	-59.36	282.50	-2.39	-61.75
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004907409	0	38	-1.0	-56.59	328.76	0.90	-55.69
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004907410	0	29	-1.0	-57.60	280.14	-4.59	-62.19
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004907411	0	33	-1.0	-57.31	306.55	-3.99	-61.30
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004907412	0	31	-1.0	-58.11	291.07	-1.58	-59.69
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004907413	0	35	-1.0	-68.86	308.12	-3.10	-71.96
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004907414	0	34	-1.0	-56.72	305.05	-4.79	-61.51
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004907415	0	31	-1.0	-56.43	285.59	-2.25	-58.68
CCCC(CC)C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907416	0	39	-1.0	-54.44	326.72	0.19	-54.25
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004907417	0	36	-1.0	-57.69	324.57	1.17	-56.52
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004907418	0	38	-1.0	-54.73	317.31	0.46	-54.27
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004907419	0	34	-1.0	-56.85	305.57	-0.61	-57.46
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004907420	0	35	-1.0	-53.14	309.99	-4.07	-57.21
CC(=O)NCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004907421	0	38	-1.0	-54.53	333.63	1.22	-53.31
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907422	0	37	-1.0	-51.55	310.97	-0.38	-51.93
CC(=O)NCCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004907423	0	32	-1.0	-57.60	293.78	-1.57	-59.17
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004907424	0	35	-1.0	-58.82	305.93	-1.50	-60.32
C=C1CCC(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CC1	REAL250004907425	0	38	-1.0	-54.65	323.68	0.40	-54.25
CC(=O)NCCS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004907426	0	38	-1.0	-55.61	317.49	-0.88	-56.49
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004907427	0	38	-1.0	-56.34	319.32	0.66	-55.68
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004907428	0	35	-1.0	-55.95	303.83	0.35	-55.60
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907429	0	34	-1.0	-64.43	312.96	-1.17	-65.60
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004907430	0	38	-1.0	-55.83	321.44	0.36	-55.47
C#CCSCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907431	0	30	-1.0	-56.49	299.43	-0.73	-57.22
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004907432	0	29	-1.0	-64.53	278.24	-2.89	-67.42
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004907433	0	34	-1.0	-52.79	297.57	-1.05	-53.84
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907434	0	38	-1.0	-52.49	331.14	-1.25	-53.74
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004907435	0	30	-1.0	-53.48	284.13	-2.20	-55.68
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004907436	0	32	-1.0	-51.41	300.08	-2.43	-53.84
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004907437	0	35	-1.0	-57.88	305.11	0.00	-57.88
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004907438	0	38	-1.0	-54.65	321.12	0.56	-54.09
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004907439	0	35	-1.0	-55.83	304.52	-0.27	-56.10
CCCCC1(C(=O)[N-]S(=O)(=O)CCNC(C)=O)CC1	REAL250004907440	0	40	-1.0	-57.72	345.02	0.95	-56.77
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004907441	0	33	-1.0	-61.94	305.31	-1.41	-63.35
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004907442	0	33	-1.0	-55.67	305.78	-1.40	-57.07
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907443	0	37	-1.0	-52.64	320.69	-0.02	-52.66
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907444	0	38	-1.0	-54.20	325.39	-1.67	-55.87
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004907445	0	35	-1.0	-56.60	313.46	-2.22	-58.82
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004907446	0	28	-1.0	-51.49	275.33	-2.16	-53.65
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004907447	0	37	-1.0	-57.84	316.51	0.04	-57.80
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004907448	0	36	-1.0	-59.97	319.80	-0.81	-60.78
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004907449	0	35	-1.0	-55.14	304.30	-0.29	-55.43
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004907450	0	38	-1.0	-55.73	316.47	-2.31	-58.04
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004907451	0	36	-1.0	-61.97	321.32	-0.87	-62.84
CC(=O)NCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004907452	0	33	-1.0	-67.12	305.19	-3.05	-70.17
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004907453	0	32	-1.0	-47.02	295.13	-2.95	-49.97
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907454	0	34	-1.0	-54.45	308.76	-4.27	-58.72
CC(=O)NCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004907455	0	36	-1.0	-55.28	310.80	-1.73	-57.01
CC(=O)NCCS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004907456	0	40	-1.0	-54.03	342.25	0.90	-53.13
COC1CCCC1C(=O)[N-]S(=O)(=O)CCNC(C)=O	REAL250004907457	0	38	-1.0	-60.25	324.43	-1.42	-61.67
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004907458	0	38	-1.0	-55.43	313.68	0.40	-55.03
CC(=O)NCCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004907459	0	36	-1.0	-56.86	309.64	-1.65	-58.51
CC(=O)NCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004907460	0	34	-1.0	-56.47	313.66	-0.84	-57.31
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004908461	0	43	-1.0	-55.15	334.87	2.97	-52.18
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004908462	0	43	-1.0	-56.35	339.95	1.84	-54.51
C#CCCCCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908463	0	41	-1.0	-52.38	341.34	3.33	-49.05
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004908464	0	41	-1.0	-57.85	332.13	1.71	-56.14
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004908465	0	36	-1.0	-54.00	303.79	-1.92	-55.92
C#CCOCCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908466	0	39	-1.0	-51.29	332.38	1.07	-50.22
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004908467	0	43	-1.0	-54.44	335.75	2.99	-51.45
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004908468	0	35	-1.0	-49.57	298.61	0.92	-48.65
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(CC)CC	REAL250004908469	0	45	-1.0	-55.25	341.66	2.66	-52.59
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004908470	0	39	-1.0	-55.60	315.77	0.68	-54.92
CC#CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908471	0	41	-1.0	-55.03	341.67	3.52	-51.51
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004908472	0	41	-1.0	-51.27	324.54	0.29	-50.98
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004908473	0	41	-1.0	-54.24	324.73	2.93	-51.31
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004908474	0	41	-1.0	-53.63	325.67	0.71	-52.92
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004908475	0	37	-1.0	-50.19	309.45	-1.81	-52.00
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004908476	0	43	-1.0	-54.00	345.77	1.09	-52.91
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)CC	REAL250004908477	0	45	-1.0	-53.14	343.80	2.94	-50.20
C#CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908478	0	38	-1.0	-54.13	319.84	2.55	-51.58
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004908479	0	40	-1.0	-52.59	322.00	2.50	-50.09
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)CC	REAL250004908480	0	42	-1.0	-52.26	327.52	2.48	-49.78
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004908481	0	37	-1.0	-54.80	302.96	1.94	-52.86
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004908482	0	37	-1.0	-58.14	313.34	1.61	-56.53
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004908483	0	37	-1.0	-60.61	310.16	-0.07	-60.68
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004908484	0	41	-1.0	-50.62	326.44	0.60	-50.02
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004908485	0	39	-1.0	-50.80	313.55	1.86	-48.94
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004908486	0	37	-1.0	-54.06	311.81	1.43	-52.63
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004908487	0	43	-1.0	-54.47	340.38	2.44	-52.03
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004908488	0	40	-1.0	-52.72	321.04	2.39	-50.33
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004908489	0	37	-1.0	-54.79	302.97	1.94	-52.85
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004908490	0	41	-1.0	-61.93	337.27	1.95	-59.98
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004908491	0	35	-1.0	-54.23	299.53	0.78	-53.45
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004908492	0	40	-1.0	-55.85	321.12	2.46	-53.39
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004908493	0	37	-1.0	-52.49	304.23	1.81	-50.68
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004908494	0	37	-1.0	-53.48	314.20	2.16	-51.32
CCCCC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908495	0	45	-1.0	-53.47	352.74	3.32	-50.15
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004908496	0	36	-1.0	-48.48	302.64	-0.36	-48.84
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004908497	0	43	-1.0	-55.41	333.61	1.58	-53.83
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004908498	0	33	-1.0	-55.57	295.14	-0.16	-55.73
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004908499	0	40	-1.0	-44.12	323.54	1.91	-42.21
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004908500	0	43	-1.0	-52.82	334.11	0.75	-52.07
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004908501	0	36	-1.0	-51.52	305.23	1.53	-49.99
CC=C(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908502	0	40	-1.0	-56.52	322.48	2.55	-53.97
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004908503	0	39	-1.0	-55.49	318.20	-0.07	-55.56
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004908504	0	41	-1.0	-56.62	331.31	2.03	-54.59
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004908505	0	41	-1.0	-52.70	325.78	0.59	-52.11
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004908506	0	38	-1.0	-53.00	326.06	2.36	-50.64
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)CC	REAL250004908507	0	45	-1.0	-52.76	349.86	3.21	-49.55
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004908508	0	43	-1.0	-54.17	332.88	2.76	-51.41
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004908509	0	34	-1.0	-53.03	295.39	0.11	-52.92
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004908510	0	36	-1.0	-55.57	307.45	-1.08	-56.65
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC	REAL250004908511	0	40	-1.0	-55.03	324.36	2.71	-52.32
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004908512	0	34	-1.0	-51.62	294.58	1.43	-50.19
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004908513	0	45	-1.0	-52.75	353.13	3.33	-49.42
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004908514	0	33	-1.0	-57.77	293.69	0.25	-57.52
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908515	0	39	-1.0	-58.13	331.65	1.95	-56.18
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C=C(C)CC	REAL250004908516	0	40	-1.0	-54.33	322.24	2.52	-51.81
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908517	0	40	-1.0	-53.24	320.26	2.09	-51.15
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004908518	0	38	-1.0	-54.02	326.18	2.63	-51.39
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004908519	0	41	-1.0	-55.37	335.27	3.53	-51.84
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908520	0	43	-1.0	-54.19	340.66	2.78	-51.41
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1CC	REAL250004908521	0	40	-1.0	-54.08	318.90	2.65	-51.43
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004908522	0	37	-1.0	-56.13	313.44	1.78	-54.35
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004908523	0	38	-1.0	-60.41	319.01	2.07	-58.34
CCCC(OC)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908524	0	43	-1.0	-54.52	346.83	2.05	-52.47
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004908525	0	37	-1.0	-64.20	312.55	0.55	-63.65
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908526	0	43	-1.0	-54.94	345.87	3.50	-51.44
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004908527	0	33	-1.0	-54.31	294.85	-0.05	-54.36
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004908528	0	43	-1.0	-52.73	345.67	3.60	-49.13
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004908529	0	40	-1.0	-53.35	323.38	2.70	-50.65
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004908530	0	36	-1.0	-57.93	308.06	-0.91	-58.84
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004908531	0	37	-1.0	-56.61	307.81	2.40	-54.21
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908532	0	41	-1.0	-52.69	334.95	2.77	-49.92
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004908533	0	38	-1.0	-51.03	311.29	-0.20	-51.23
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004908534	0	40	-1.0	-52.81	330.56	2.60	-50.21
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004908535	0	43	-1.0	-55.01	335.02	2.93	-52.08
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004908536	0	43	-1.0	-53.70	337.92	3.12	-50.58
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004908537	0	36	-1.0	-48.59	310.54	1.63	-46.96
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004908538	0	38	-1.0	-55.27	314.03	2.74	-52.53
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004908539	0	37	-1.0	-53.58	312.19	2.14	-51.44
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004908540	0	38	-1.0	-54.26	316.55	2.55	-51.71
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004908541	0	37	-1.0	-58.98	305.98	2.04	-56.94
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908542	0	43	-1.0	-52.55	336.33	2.60	-49.95
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004908543	0	34	-1.0	-51.92	288.25	1.33	-50.59
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004908544	0	38	-1.0	-52.59	311.66	0.52	-52.07
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004908545	0	39	-1.0	-51.82	317.85	1.44	-50.38
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004908546	0	40	-1.0	-57.08	321.65	2.68	-54.40
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004908547	0	40	-1.0	-52.83	334.91	2.56	-50.27
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004908548	0	37	-1.0	-57.24	305.47	2.35	-54.89
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004908549	0	39	-1.0	-56.28	317.84	0.48	-55.80
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908550	0	45	-1.0	-54.78	347.22	2.94	-51.84
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004908551	0	41	-1.0	-53.79	323.56	3.04	-50.75
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004908552	0	43	-1.0	-55.39	334.51	2.72	-52.67
CCCC=CC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908553	0	40	-1.0	-54.89	327.24	2.64	-52.25
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004908554	0	37	-1.0	-57.72	310.29	1.44	-56.28
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004908555	0	41	-1.0	-53.93	334.52	-0.09	-54.02
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004908556	0	41	-1.0	-53.65	331.17	0.76	-52.89
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004908557	0	36	-1.0	-47.69	297.42	1.27	-46.42
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004908558	0	36	-1.0	-51.81	303.50	-2.92	-54.73
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004908559	0	39	-1.0	-53.96	317.12	0.63	-53.33
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004908560	0	41	-1.0	-54.27	325.33	3.10	-51.17
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004908561	0	41	-1.0	-54.83	329.73	3.14	-51.69
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004908562	0	36	-1.0	-51.21	305.19	0.81	-50.40
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004908563	0	37	-1.0	-57.95	309.57	1.74	-56.21
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)OCC	REAL250004908564	0	43	-1.0	-57.57	339.37	1.83	-55.74
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004908565	0	35	-1.0	-58.20	299.58	-0.11	-58.31
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C=CCOC	REAL250004908566	0	38	-1.0	-56.09	318.01	0.15	-55.94
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004908567	0	36	-1.0	-59.09	304.43	0.69	-58.40
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004908568	0	35	-1.0	-57.02	302.38	-1.52	-58.54
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004908569	0	37	-1.0	-57.54	313.02	1.48	-56.06
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004908570	0	37	-1.0	-54.89	307.82	0.81	-54.08
CCCC(CC)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908571	0	45	-1.0	-53.31	348.66	3.25	-50.06
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908572	0	43	-1.0	-50.31	332.92	2.69	-47.62
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004908573	0	38	-1.0	-56.36	316.01	1.50	-54.86
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004908574	0	41	-1.0	-57.60	327.88	1.58	-56.02
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004908575	0	41	-1.0	-54.66	325.76	3.42	-51.24
C#CCSCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908576	0	36	-1.0	-55.09	321.37	2.34	-52.75
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004908577	0	35	-1.0	-64.02	300.17	0.19	-63.83
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004908578	0	36	-1.0	-51.51	306.05	0.87	-50.64
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004908579	0	41	-1.0	-57.04	327.04	3.08	-53.96
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004908580	0	41	-1.0	-54.81	326.47	2.80	-52.01
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908581	0	43	-1.0	-51.26	340.94	3.02	-48.24
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004908582	0	34	-1.0	-50.75	297.56	0.90	-49.85
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004908583	0	41	-1.0	-53.84	326.22	2.78	-51.06
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004908584	0	40	-1.0	-53.56	330.68	-1.19	-54.75
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004908585	0	43	-1.0	-52.89	340.52	3.18	-49.71
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004908586	0	37	-1.0	-58.00	302.23	1.85	-56.15
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004908587	0	41	-1.0	-56.84	331.72	1.97	-54.87
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004908588	0	37	-1.0	-55.03	309.54	2.08	-52.95
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004908589	0	39	-1.0	-48.23	316.50	1.79	-46.44
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004908590	0	39	-1.0	-56.78	317.13	1.63	-55.15
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004908591	0	40	-1.0	-55.52	325.50	2.64	-52.88
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908592	0	43	-1.0	-52.68	348.48	3.27	-49.41
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004908593	0	35	-1.0	-48.74	302.59	1.70	-47.04
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004908594	0	38	-1.0	-54.53	321.67	1.67	-52.86
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004908595	0	35	-1.0	-61.32	298.52	1.52	-59.80
C=C(C)CCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908596	0	40	-1.0	-52.25	326.99	2.47	-49.78
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(CC)C(C)C	REAL250004908597	0	45	-1.0	-51.63	341.47	3.61	-48.02
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004908598	0	43	-1.0	-54.67	338.75	2.98	-51.69
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004908599	0	38	-1.0	-56.82	315.97	2.83	-53.99
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004908600	0	37	-1.0	-50.07	303.87	1.86	-48.21
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)CC	REAL250004908601	0	36	-1.0	-51.77	299.04	1.31	-50.46
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004908602	0	43	-1.0	-54.76	332.99	2.63	-52.13
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004908603	0	39	-1.0	-54.50	315.72	1.13	-53.37
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004908604	0	37	-1.0	-53.07	308.75	-2.68	-55.75
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004908605	0	34	-1.0	-49.18	288.37	1.37	-47.81
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004908606	0	35	-1.0	-53.88	301.40	-0.34	-54.22
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004908607	0	43	-1.0	-52.81	343.54	3.20	-49.61
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004908608	0	38	-1.0	-55.43	316.64	2.69	-52.74
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004908609	0	40	-1.0	-51.78	330.95	2.87	-48.91
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004908610	0	36	-1.0	-51.70	303.45	-2.91	-54.61
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004908611	0	36	-1.0	-51.81	303.51	-2.91	-54.72
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004908612	0	41	-1.0	-56.70	332.43	3.40	-53.30
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004908613	0	41	-1.0	-50.76	336.97	1.32	-49.44
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004908614	0	40	-1.0	-60.65	321.27	2.37	-58.28
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)SCC	REAL250004908615	0	40	-1.0	-55.17	334.05	2.39	-52.78
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004908616	0	37	-1.0	-54.80	302.96	1.94	-52.86
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004908617	0	42	-1.0	-52.06	337.74	2.58	-49.48
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908618	0	37	-1.0	-50.70	322.40	2.34	-48.36
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(CC)OC	REAL250004908619	0	43	-1.0	-53.72	340.31	1.53	-52.19
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004908620	0	43	-1.0	-55.32	343.44	3.27	-52.05
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004908621	0	39	-1.0	-56.88	315.19	0.44	-56.44
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004908622	0	41	-1.0	-53.71	325.08	2.92	-50.79
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004908623	0	39	-1.0	-53.11	321.71	1.63	-51.48
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004908624	0	40	-1.0	-45.83	328.54	1.89	-43.94
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004908625	0	40	-1.0	-54.34	324.06	2.42	-51.92
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CSCC	REAL250004908626	0	37	-1.0	-53.99	315.60	1.82	-52.17
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004908627	0	41	-1.0	-57.93	328.45	1.74	-56.19
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004908628	0	41	-1.0	-54.33	324.66	3.17	-51.16
CCC=CC=CC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908629	0	41	-1.0	-55.38	340.92	3.30	-52.08
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004908630	0	41	-1.0	-53.61	327.10	3.00	-50.61
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004908631	0	42	-1.0	-53.61	342.16	2.96	-50.65
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004908632	0	37	-1.0	-54.11	309.93	0.02	-54.09
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004908633	0	38	-1.0	-57.98	316.65	2.58	-55.40
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004908634	0	39	-1.0	-55.15	315.76	0.68	-54.47
C=CC1(C(=O)[N-]S(=O)(=O)CC(C)(C)OCC)CCC1	REAL250004908635	0	41	-1.0	-55.83	326.11	3.08	-52.75
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004908636	0	41	-1.0	-56.41	329.69	3.09	-53.32
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004908637	0	35	-1.0	-53.61	299.68	0.80	-52.81
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004908638	0	37	-1.0	-55.68	304.00	0.45	-55.23
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004908639	0	41	-1.0	-55.42	320.35	2.88	-52.54
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004908640	0	34	-1.0	-51.63	294.59	1.42	-50.21
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004908641	0	34	-1.0	-52.11	294.58	1.42	-50.69
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004908642	0	41	-1.0	-57.09	331.00	3.13	-53.96
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004908643	0	37	-1.0	-59.98	309.41	1.65	-58.33
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004908644	0	40	-1.0	-52.50	323.51	2.56	-49.94
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004908645	0	39	-1.0	-52.34	315.34	0.28	-52.06
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004908646	0	40	-1.0	-53.68	313.77	2.61	-51.07
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004908647	0	41	-1.0	-53.44	321.73	0.42	-53.02
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004908648	0	37	-1.0	-51.92	308.60	2.18	-49.74
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004908649	0	42	-1.0	-52.23	336.59	2.57	-49.66
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004908650	0	36	-1.0	-58.06	306.05	2.35	-55.71
C#CCOCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908651	0	36	-1.0	-57.45	311.42	1.25	-56.20
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250004908652	0	36	-1.0	-55.64	304.45	2.39	-53.25
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004908653	0	35	-1.0	-51.57	296.02	-2.80	-54.37
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004908654	0	41	-1.0	-55.44	333.08	3.21	-52.23
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004908655	0	36	-1.0	-54.58	307.82	-1.76	-56.34
NC1=CC(S(=O)(=O)[N-]C(=O)C2CC2)=CC=C1Cl	REAL250004908656	0	27	-1.0	-47.53	264.89	0.09	-47.44
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908657	0	32	-1.0	-45.59	292.61	0.68	-44.91
NC1=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=CC=C1Cl	REAL250004908658	0	30	-1.0	-47.34	281.08	0.59	-46.75
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908659	0	30	-1.0	-48.37	288.96	-0.35	-48.72
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908660	0	30	-1.0	-48.08	284.05	0.61	-47.47
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908661	0	30	-1.0	-47.95	286.25	0.76	-47.19
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908662	0	27	-1.0	-46.92	277.42	-0.27	-47.19
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908663	0	32	-1.0	-46.55	293.02	0.60	-45.95
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908664	0	32	-1.0	-46.88	294.79	0.50	-46.38
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908665	0	29	-1.0	-46.18	274.89	-0.03	-46.21
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908666	0	32	-1.0	-45.96	297.35	0.85	-45.11
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908667	0	29	-1.0	-45.90	275.88	0.07	-45.83
NC1=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=CC=C1Cl	REAL250004908668	0	30	-1.0	-46.33	285.30	0.84	-45.49
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908669	0	30	-1.0	-48.58	287.32	-0.61	-49.19
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908670	0	30	-1.0	-48.58	287.32	-0.61	-49.19
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908671	0	30	-1.0	-45.56	288.69	0.63	-44.93
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908672	0	30	-1.0	-48.17	289.06	0.68	-47.49
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908673	0	30	-1.0	-49.21	284.81	0.68	-48.53
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C(N)=C2)CC1	REAL250004908674	0	30	-1.0	-48.04	284.57	0.76	-47.28
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908675	0	30	-1.0	-47.95	286.27	0.76	-47.19
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908676	0	30	-1.0	-47.99	286.27	0.76	-47.23
CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908677	0	26	-1.0	-45.59	254.38	-0.70	-46.29
NC1=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=CC=C1Cl	REAL250004908678	0	27	-1.0	-45.82	271.55	0.14	-45.68
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908679	0	29	-1.0	-41.60	280.87	0.08	-41.52
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908680	0	28	-1.0	-42.47	285.87	0.51	-41.96
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908681	0	28	-1.0	-54.78	281.86	0.39	-54.39
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908682	0	29	-1.0	-44.92	282.35	0.11	-44.81
NC1=CC(S(=O)(=O)[N-]C(=O)C2CC2F)=CC=C1Cl	REAL250004908683	0	27	-1.0	-43.11	271.67	0.18	-42.93
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908684	0	30	-1.0	-47.95	286.27	0.76	-47.19
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908685	0	30	-1.0	-48.55	287.30	-0.61	-49.16
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004908686	0	29	-1.0	-49.45	287.75	1.25	-48.20
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)=C1F	REAL250004908687	0	30	-1.0	-56.61	283.32	2.17	-54.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1F	REAL250004908688	0	28	-1.0	-59.51	270.77	1.85	-57.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C1F	REAL250004908689	0	28	-1.0	-56.13	261.23	2.35	-53.78
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=C1F	REAL250004908690	0	31	-1.0	-60.07	288.36	3.96	-56.11
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C)=C1F	REAL250004908691	0	33	-1.0	-54.13	288.94	2.93	-51.20
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCCC2)=C1F	REAL250004908692	0	37	-1.0	-56.29	312.88	4.11	-52.18
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908693	0	36	-1.0	-54.38	315.21	3.89	-50.49
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CSC=C2)=C1F	REAL250004908694	0	28	-1.0	-58.82	279.52	2.81	-56.01
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(F)C(C)=CC=C2)C=CO1	REAL250004908695	0	31	-1.0	-58.44	289.09	2.65	-55.79
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)=C1F	REAL250004908696	0	35	-1.0	-56.72	306.08	4.10	-52.62
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1F	REAL250004908697	0	28	-1.0	-59.19	271.09	1.85	-57.34
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1F	REAL250004908698	0	31	-1.0	-56.07	277.45	2.85	-53.22
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1F	REAL250004908699	0	34	-1.0	-56.05	293.78	3.44	-52.61
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CS2)=C1F	REAL250004908700	0	28	-1.0	-57.88	279.54	2.88	-55.00
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=C1F	REAL250004908701	0	36	-1.0	-53.08	303.91	3.45	-49.63
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908702	0	31	-1.0	-56.82	285.29	1.91	-54.91
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908703	0	31	-1.0	-57.01	279.88	2.86	-54.15
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)C)=C1F	REAL250004908704	0	36	-1.0	-54.65	311.28	3.62	-51.03
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)=C1F	REAL250004908705	0	31	-1.0	-58.25	292.76	1.63	-56.62
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)=C1F	REAL250004908706	0	35	-1.0	-55.64	304.74	3.99	-51.65
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)=C1F	REAL250004908707	0	32	-1.0	-59.57	292.42	3.80	-55.77
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908708	0	31	-1.0	-56.57	292.23	2.56	-54.01
COCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908709	0	34	-1.0	-55.87	305.89	1.40	-54.47
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908710	0	34	-1.0	-57.50	305.52	2.60	-54.90
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908711	0	32	-1.0	-64.30	293.71	2.42	-61.88
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCCC2)=C1F	REAL250004908712	0	37	-1.0	-55.52	313.91	4.20	-51.32
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2C)=C1F	REAL250004908713	0	31	-1.0	-56.85	282.61	3.02	-53.83
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908714	0	36	-1.0	-54.30	305.52	4.09	-50.21
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2F)O1	REAL250004908715	0	31	-1.0	-60.43	292.69	2.67	-57.76
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2F)OC=C1	REAL250004908716	0	31	-1.0	-59.92	288.64	2.53	-57.39
CSCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908717	0	28	-1.0	-55.37	273.78	1.99	-53.38
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908718	0	33	-1.0	-55.13	289.39	2.86	-52.27
CSCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908719	0	31	-1.0	-52.33	295.45	2.80	-49.53
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1F	REAL250004908720	0	33	-1.0	-55.43	291.15	2.76	-52.67
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C)=C1F	REAL250004908721	0	30	-1.0	-54.61	271.26	2.23	-52.38
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908722	0	33	-1.0	-54.49	293.71	3.11	-51.38
CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908723	0	30	-1.0	-54.23	272.22	2.33	-51.90
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1F	REAL250004908724	0	31	-1.0	-54.86	281.65	3.10	-51.76
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F)C1CC1	REAL250004908725	0	35	-1.0	-57.27	307.64	4.31	-52.96
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)=C1F	REAL250004908726	0	35	-1.0	-58.83	306.15	4.17	-54.66
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908727	0	31	-1.0	-57.00	283.66	1.64	-55.36
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908728	0	37	-1.0	-56.87	323.23	4.42	-52.45
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908729	0	31	-1.0	-57.00	283.66	1.64	-55.36
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)=C1F	REAL250004908730	0	37	-1.0	-54.48	318.61	4.38	-50.10
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COC(C)C)=C1F	REAL250004908731	0	34	-1.0	-57.19	305.57	2.65	-54.54
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908732	0	34	-1.0	-56.69	306.79	2.71	-53.98
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908733	0	34	-1.0	-56.08	304.81	2.50	-53.58
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)=C1F	REAL250004908734	0	31	-1.0	-53.16	287.28	2.11	-51.05
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908735	0	36	-1.0	-56.28	305.38	3.24	-53.04
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908736	0	34	-1.0	-56.35	303.53	2.18	-54.17
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908737	0	34	-1.0	-57.95	301.72	3.76	-54.19
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(F)C(C)=CC=C2)N=CO1	REAL250004908738	0	30	-1.0	-60.74	283.59	-0.81	-61.55
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)=C1F	REAL250004908739	0	37	-1.0	-57.10	313.10	3.96	-53.14
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1F	REAL250004908740	0	27	-1.0	-60.73	265.60	-1.64	-62.37
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908741	0	34	-1.0	-52.64	304.10	1.32	-51.32
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908742	0	32	-1.0	-57.03	298.20	2.48	-54.55
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908743	0	31	-1.0	-54.14	285.03	2.89	-51.25
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1F	REAL250004908744	0	34	-1.0	-54.51	303.83	3.89	-50.62
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)C)=C1F	REAL250004908745	0	36	-1.0	-54.62	305.29	3.42	-51.20
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908746	0	34	-1.0	-58.25	297.17	2.09	-56.16
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908747	0	36	-1.0	-55.39	310.89	3.62	-51.77
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1F	REAL250004908748	0	32	-1.0	-55.41	286.23	3.34	-52.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1F	REAL250004908749	0	34	-1.0	-55.38	298.62	3.63	-51.75
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908750	0	31	-1.0	-57.06	285.39	2.94	-54.12
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2F)CC1	REAL250004908751	0	34	-1.0	-58.06	303.51	3.53	-54.53
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CCC2)=C1F	REAL250004908752	0	37	-1.0	-54.79	320.45	4.41	-50.38
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1F	REAL250004908753	0	30	-1.0	-57.07	278.48	1.43	-55.64
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=C1F	REAL250004908754	0	34	-1.0	-55.72	300.56	3.66	-52.06
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2F)CCC1	REAL250004908755	0	37	-1.0	-58.25	313.82	3.88	-54.37
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908756	0	34	-1.0	-52.37	306.25	1.60	-50.77
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=C1F	REAL250004908757	0	34	-1.0	-57.00	296.08	3.37	-53.63
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908758	0	34	-1.0	-54.35	306.53	3.67	-50.68
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2F)CC1	REAL250004908759	0	37	-1.0	-58.62	325.11	4.30	-54.32
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1F	REAL250004908760	0	32	-1.0	-58.88	288.76	3.45	-55.43
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)=C1F	REAL250004908761	0	32	-1.0	-65.04	297.53	3.46	-61.58
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1F	REAL250004908762	0	32	-1.0	-58.84	289.87	3.56	-55.28
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908763	0	37	-1.0	-56.58	314.90	4.20	-52.38
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908764	0	31	-1.0	-58.01	281.15	2.94	-55.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=C1F	REAL250004908765	0	35	-1.0	-57.66	308.54	4.28	-53.38
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F)CC	REAL250004908766	0	37	-1.0	-56.67	320.48	4.36	-52.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)=C1F	REAL250004908767	0	37	-1.0	-58.27	315.69	4.09	-54.18
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=C1F	REAL250004908768	0	34	-1.0	-56.08	297.18	3.45	-52.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1F	REAL250004908769	0	31	-1.0	-56.71	280.93	3.02	-53.69
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908770	0	29	-1.0	-55.91	286.37	2.47	-53.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=C1F	REAL250004908771	0	34	-1.0	-56.30	297.84	3.56	-52.74
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=C1F	REAL250004908772	0	31	-1.0	-56.63	291.48	2.68	-53.95
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2F)CCC1	REAL250004908773	0	35	-1.0	-59.03	305.73	4.15	-54.88
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=C1F	REAL250004908774	0	34	-1.0	-56.29	297.83	3.56	-52.73
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=C1F	REAL250004908775	0	32	-1.0	-51.84	287.94	0.69	-51.15
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC2C)=C1F	REAL250004908776	0	37	-1.0	-56.65	309.77	3.95	-52.70
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908777	0	35	-1.0	-54.36	320.99	4.41	-49.95
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(F)C(C)=CC=C2)OC=N1	REAL250004908778	0	30	-1.0	-56.26	283.45	-0.83	-57.09
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908779	0	33	-1.0	-53.27	312.03	2.14	-51.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)=C1F	REAL250004908780	0	37	-1.0	-56.43	314.38	4.07	-52.36
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=C1F	REAL250004908781	0	29	-1.0	-50.91	278.24	1.97	-48.94
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)=C1F	REAL250004908782	0	33	-1.0	-57.36	295.43	1.76	-55.60
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908783	0	35	-1.0	-56.71	321.32	4.58	-52.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=C1F	REAL250004908784	0	35	-1.0	-56.42	304.33	4.01	-52.41
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908785	0	31	-1.0	-52.33	289.09	-0.74	-53.07
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908786	0	32	-1.0	-55.82	299.50	3.63	-52.19
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=C1F	REAL250004908787	0	34	-1.0	-54.72	301.65	3.60	-51.12
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908788	0	36	-1.0	-54.37	307.17	3.60	-50.77
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1F	REAL250004908789	0	31	-1.0	-56.80	282.61	3.02	-53.78
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2F)=CO1	REAL250004908790	0	31	-1.0	-59.29	292.99	2.67	-56.62
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=C1F	REAL250004908791	0	31	-1.0	-62.63	289.79	1.00	-61.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)C(C)C)=C1F	REAL250004908792	0	33	-1.0	-52.27	293.20	2.96	-49.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=C1F	REAL250004908793	0	31	-1.0	-55.95	291.47	2.51	-53.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1F	REAL250004908794	0	31	-1.0	-56.76	282.61	3.02	-53.74
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=C1F	REAL250004908795	0	29	-1.0	-56.77	279.19	1.86	-54.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1F	REAL250004908796	0	31	-1.0	-54.97	283.90	2.88	-52.09
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)=C1F	REAL250004908797	0	30	-1.0	-48.58	282.30	0.70	-47.88
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)=C1F	REAL250004908798	0	34	-1.0	-49.16	311.71	1.92	-47.24
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(F)F)=C1F	REAL250004908799	0	30	-1.0	-53.40	284.88	2.60	-50.80
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908800	0	34	-1.0	-56.25	300.76	3.77	-52.48
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)=C1F	REAL250004908801	0	37	-1.0	-56.34	312.41	3.78	-52.56
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COC(F)F)=C1F	REAL250004908802	0	28	-1.0	-54.81	275.04	1.30	-53.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)=C1F	REAL250004908803	0	30	-1.0	-57.79	287.08	-0.01	-57.80
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908804	0	34	-1.0	-57.00	304.01	3.78	-53.22
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=C1F	REAL250004908805	0	28	-1.0	-53.86	274.23	2.50	-51.36
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908806	0	33	-1.0	-59.32	311.30	3.14	-56.18
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908807	0	34	-1.0	-56.89	301.73	3.64	-53.25
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908808	0	34	-1.0	-55.12	299.91	3.15	-51.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=C1F	REAL250004908809	0	35	-1.0	-57.23	314.91	4.59	-52.64
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908810	0	37	-1.0	-55.93	320.31	3.86	-52.07
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908811	0	34	-1.0	-56.31	298.54	3.79	-52.52
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC#N)=C1F	REAL250004908812	0	31	-1.0	-57.54	293.04	2.85	-54.69
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=C1F	REAL250004908813	0	32	-1.0	-62.69	298.65	3.19	-59.50
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)=C1F	REAL250004908814	0	31	-1.0	-66.84	292.21	1.61	-65.23
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908815	0	37	-1.0	-56.86	325.50	4.56	-52.30
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC2CC2)=C1F	REAL250004908816	0	37	-1.0	-54.52	325.33	4.67	-49.85
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC2C)=C1F	REAL250004908817	0	34	-1.0	-55.25	303.03	3.78	-51.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)=C1F	REAL250004908818	0	30	-1.0	-60.84	287.69	0.13	-60.71
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)=C1F	REAL250004908819	0	31	-1.0	-57.18	287.48	3.46	-53.72
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908820	0	35	-1.0	-54.36	314.61	3.84	-50.52
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)=C1F	REAL250004908821	0	37	-1.0	-56.67	314.67	4.01	-52.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)=C1F	REAL250004908822	0	37	-1.0	-55.78	317.58	4.21	-51.57
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1F	REAL250004908823	0	32	-1.0	-57.25	293.68	3.81	-53.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=C1F	REAL250004908824	0	31	-1.0	-52.07	287.14	3.09	-48.98
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908825	0	37	-1.0	-54.77	316.33	3.70	-51.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1F	REAL250004908826	0	28	-1.0	-54.78	267.89	2.39	-52.39
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2F)CC1	REAL250004908827	0	32	-1.0	-56.50	293.42	1.24	-55.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=C1F	REAL250004908828	0	33	-1.0	-52.69	297.74	2.55	-50.14
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCCC#N)=C1F	REAL250004908829	0	34	-1.0	-54.92	314.58	3.62	-51.30
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1F	REAL250004908830	0	31	-1.0	-59.84	285.12	3.41	-56.43
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=C1F	REAL250004908831	0	33	-1.0	-58.23	297.57	1.53	-56.70
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=C1F	REAL250004908832	0	35	-1.0	-56.11	305.02	4.18	-51.93
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)=C1F	REAL250004908833	0	37	-1.0	-56.18	313.18	3.93	-52.25
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908834	0	34	-1.0	-56.87	306.89	3.72	-53.15
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908835	0	31	-1.0	-59.14	289.95	2.53	-56.61
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)CF)=C1F	REAL250004908836	0	30	-1.0	-49.65	277.25	2.34	-47.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=C1F	REAL250004908837	0	33	-1.0	-56.16	296.88	1.73	-54.43
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=C1F	REAL250004908838	0	35	-1.0	-56.25	305.15	4.18	-52.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=C1F	REAL250004908839	0	35	-1.0	-57.00	309.38	4.21	-52.79
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=C(F)C(C)=CC=C1	REAL250004908840	0	30	-1.0	-52.01	284.83	1.91	-50.10
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=C1F	REAL250004908841	0	29	-1.0	-61.22	279.23	0.96	-60.26
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908842	0	32	-1.0	-57.81	297.66	1.22	-56.59
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908843	0	30	-1.0	-61.98	284.07	1.75	-60.23
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)=C1F	REAL250004908844	0	29	-1.0	-58.97	282.02	-0.46	-59.43
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2F)=C1	REAL250004908845	0	31	-1.0	-59.75	292.67	2.54	-57.21
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(F)C(C)=CC=C2)NC=N1	REAL250004908846	0	31	-1.0	-56.16	287.48	1.91	-54.25
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908847	0	37	-1.0	-52.69	312.57	3.85	-48.84
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COC2CC2)=C1F	REAL250004908848	0	32	-1.0	-57.69	295.66	2.69	-55.00
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=C1F	REAL250004908849	0	35	-1.0	-56.88	305.40	4.56	-52.32
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=C1F	REAL250004908850	0	29	-1.0	-66.20	279.82	1.25	-64.95
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)=C1F	REAL250004908851	0	30	-1.0	-53.29	285.69	1.95	-51.34
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=C1F	REAL250004908852	0	35	-1.0	-59.20	306.60	4.13	-55.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)=C1F	REAL250004908853	0	35	-1.0	-56.91	306.16	3.87	-53.04
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908854	0	37	-1.0	-53.47	322.26	4.16	-49.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)=C1F	REAL250004908855	0	35	-1.0	-55.76	305.71	3.87	-51.89
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)=C1F	REAL250004908856	0	37	-1.0	-54.79	320.18	4.25	-50.54
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC2F)=C1F	REAL250004908857	0	31	-1.0	-59.82	283.24	2.89	-56.93
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1F	REAL250004908858	0	31	-1.0	-56.72	289.21	3.15	-53.57
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=C1F	REAL250004908859	0	33	-1.0	-49.91	296.15	2.84	-47.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)=C1F	REAL250004908860	0	33	-1.0	-58.12	296.78	2.82	-55.30
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908861	0	37	-1.0	-54.52	328.14	4.33	-50.19
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1F	REAL250004908862	0	29	-1.0	-50.61	282.24	2.77	-47.84
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1F	REAL250004908863	0	29	-1.0	-63.20	278.26	2.64	-60.56
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908864	0	34	-1.0	-54.21	306.64	3.55	-50.66
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F)C(C)C	REAL250004908865	0	37	-1.0	-56.93	318.28	4.11	-52.82
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F)=C1CC1	REAL250004908866	0	32	-1.0	-58.63	295.61	3.88	-54.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1F	REAL250004908867	0	31	-1.0	-56.11	284.07	2.94	-53.17
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908868	0	30	-1.0	-52.95	278.69	2.37	-50.58
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)=C1F	REAL250004908869	0	37	-1.0	-57.55	311.44	3.83	-53.72
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2F)CCO1	REAL250004908870	0	33	-1.0	-56.74	295.38	2.24	-54.50
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=C1F	REAL250004908871	0	31	-1.0	-55.43	288.40	-1.61	-57.04
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1F	REAL250004908872	0	28	-1.0	-60.15	267.44	2.40	-57.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)=C1F	REAL250004908873	0	29	-1.0	-55.27	281.04	0.72	-54.55
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908874	0	37	-1.0	-54.64	324.39	4.33	-50.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1F	REAL250004908875	0	32	-1.0	-57.33	296.28	3.75	-53.58
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908876	0	35	-1.0	-58.39	312.07	4.46	-53.93
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1F	REAL250004908877	0	31	-1.0	-56.80	282.61	3.02	-53.78
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)=C1F	REAL250004908878	0	37	-1.0	-57.27	323.09	4.33	-52.94
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=C1F	REAL250004908879	0	33	-1.0	-59.50	294.87	1.50	-58.00
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=C1F	REAL250004908880	0	35	-1.0	-55.60	304.71	3.98	-51.62
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=C1F	REAL250004908881	0	33	-1.0	-54.82	301.36	2.71	-52.11
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)=C1F	REAL250004908882	0	34	-1.0	-49.70	314.91	1.90	-47.80
CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908883	0	31	-1.0	-55.68	295.25	2.89	-52.79
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=C1F	REAL250004908884	0	35	-1.0	-56.32	304.49	4.26	-52.06
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908885	0	35	-1.0	-57.46	320.57	4.37	-53.09
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=C1F	REAL250004908886	0	35	-1.0	-55.52	306.76	4.08	-51.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCCOC2)=C1F	REAL250004908887	0	33	-1.0	-57.04	295.39	1.77	-55.27
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2F)CCC1	REAL250004908888	0	35	-1.0	-57.75	305.75	4.14	-53.61
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)=C1F	REAL250004908889	0	35	-1.0	-58.56	309.33	4.15	-54.41
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908890	0	31	-1.0	-56.97	283.66	1.64	-55.33
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=C1F	REAL250004908891	0	35	-1.0	-56.71	303.71	4.09	-52.62
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=C1F	REAL250004908892	0	28	-1.0	-54.51	272.71	2.54	-51.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=C1F	REAL250004908893	0	28	-1.0	-54.17	272.71	2.54	-51.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)=C1F	REAL250004908894	0	35	-1.0	-59.21	310.67	4.18	-55.03
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=C1F	REAL250004908895	0	33	-1.0	-54.22	294.94	1.35	-52.87
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=C1F	REAL250004908896	0	34	-1.0	-55.85	291.43	3.52	-52.33
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)=C1F	REAL250004908897	0	30	-1.0	-59.54	285.74	3.42	-56.12
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908898	0	30	-1.0	-58.68	291.08	2.44	-56.24
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004908899	0	30	-1.0	-57.87	284.10	3.51	-54.36
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1F	REAL250004908900	0	29	-1.0	-53.30	275.17	-2.08	-55.38
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=C1F	REAL250004908901	0	35	-1.0	-57.38	312.72	4.28	-53.10
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2F)O1	REAL250004908902	0	30	-1.0	-56.81	287.48	-0.70	-57.51
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC2)C(C2CCC2)=N1	REAL250004908903	0	35	-1.0	-52.16	306.94	2.05	-50.11
CC(C)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004908904	0	40	-1.0	-50.43	334.70	2.64	-47.79
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC2)C(C2CCC2)=N1	REAL250004908905	0	38	-1.0	-52.12	323.13	2.55	-49.57
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004908906	0	38	-1.0	-53.02	325.96	2.57	-50.45
CC1CC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004908907	0	38	-1.0	-52.85	328.36	2.72	-50.13
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004908908	0	40	-1.0	-51.38	335.14	2.57	-48.81
CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004908909	0	31	-1.0	-50.06	276.18	0.45	-49.61
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C(C2CCC2)=N1	REAL250004908910	0	40	-1.0	-51.55	336.91	2.46	-49.09
CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004908911	0	37	-1.0	-50.80	317.02	1.93	-48.87
CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004908912	0	40	-1.0	-50.83	339.47	2.81	-48.02
CCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004908913	0	37	-1.0	-50.61	317.97	2.03	-48.58
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC2)C(C2CCC2)=N1	REAL250004908914	0	38	-1.0	-51.13	327.35	2.80	-48.33
C=CCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004908915	0	38	-1.0	-50.45	330.78	2.59	-47.86
CCC=CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004908916	0	38	-1.0	-53.06	331.15	2.63	-50.43
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004908917	0	38	-1.0	-53.93	326.90	2.63	-51.30
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C(C2CCC2)=N1	REAL250004908918	0	38	-1.0	-52.76	327.33	2.70	-50.06
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004908919	0	38	-1.0	-52.81	328.32	2.72	-50.09
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004908920	0	38	-1.0	-52.79	328.25	2.73	-50.06
CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004908921	0	34	-1.0	-50.31	296.47	1.27	-49.04
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004908922	0	38	-1.0	-52.81	328.32	2.72	-50.09
CCCCCCOCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004908923	0	40	-1.0	-51.80	339.72	3.97	-47.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)S1	REAL250004908924	0	29	-1.0	-50.86	285.73	-1.20	-52.06
CCC1=CC=C(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004908925	0	40	-1.0	-49.58	343.46	5.82	-43.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004908926	0	25	-1.0	-48.61	256.27	1.50	-47.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004908927	0	32	-1.0	-55.97	292.79	1.93	-54.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004908928	0	31	-1.0	-48.61	290.55	3.32	-45.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004908929	0	28	-1.0	-47.28	269.48	3.11	-44.17
COC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1F	REAL250004908930	0	32	-1.0	-50.68	292.41	2.38	-48.30
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004908931	0	31	-1.0	-54.67	289.46	3.32	-51.35
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004908932	0	32	-1.0	-54.04	293.64	3.09	-50.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004908933	0	34	-1.0	-61.39	305.68	-0.89	-62.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004908934	0	29	-1.0	-52.33	277.63	3.39	-48.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004908935	0	31	-1.0	-49.28	285.57	3.64	-45.64
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004908936	0	37	-1.0	-50.23	299.01	3.83	-46.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004908937	0	31	-1.0	-51.15	293.41	4.01	-47.14
CCC1=CC=CC(OCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004908938	0	38	-1.0	-53.43	330.98	4.81	-48.62
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004908939	0	35	-1.0	-53.06	309.49	4.05	-49.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004908940	0	28	-1.0	-46.46	269.62	3.13	-43.33
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004908941	0	35	-1.0	-54.97	307.48	2.93	-52.04
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1[N+](=O)[O-]	REAL250004908942	0	33	-1.0	-54.67	300.94	4.18	-50.49
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004908943	0	38	-1.0	-49.75	330.08	3.68	-46.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004908944	0	35	-1.0	-63.89	310.92	4.59	-59.30
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004908945	0	30	-1.0	-56.81	283.04	0.95	-55.86
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C(C)S1	REAL250004908946	0	31	-1.0	-53.29	286.75	3.37	-49.92
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004908947	0	38	-1.0	-52.78	331.98	5.53	-47.25
CC1=CC=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004908948	0	34	-1.0	-51.03	300.58	4.25	-46.78
CC1=CC=CC(OC(C)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004908949	0	38	-1.0	-54.46	327.36	4.61	-49.85
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1F	REAL250004908950	0	31	-1.0	-53.19	283.48	3.70	-49.49
COC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=C1C	REAL250004908951	0	35	-1.0	-54.55	306.32	3.03	-51.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC=C1F	REAL250004908952	0	28	-1.0	-53.85	278.07	3.56	-50.29
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004908953	0	40	-1.0	-54.10	342.67	5.99	-48.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004908954	0	33	-1.0	-55.34	304.07	1.33	-54.01
COC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004908955	0	31	-1.0	-48.87	283.88	-0.27	-49.14
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004908956	0	34	-1.0	-51.31	303.77	3.29	-48.02
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004908957	0	35	-1.0	-52.83	281.33	3.35	-49.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004908958	0	28	-1.0	-54.36	269.32	3.46	-50.90
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004908959	0	28	-1.0	-48.69	263.19	3.06	-45.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004908960	0	28	-1.0	-48.92	273.51	3.51	-45.41
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004908961	0	28	-1.0	-49.30	269.40	2.70	-46.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004908962	0	33	-1.0	-59.53	298.90	3.25	-56.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004908963	0	40	-1.0	-54.15	332.90	5.31	-48.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004908964	0	30	-1.0	-44.92	284.96	3.66	-41.26
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC=C1	REAL250004908965	0	28	-1.0	-52.49	264.88	2.57	-49.92
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004908966	0	28	-1.0	-53.59	269.80	2.71	-50.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004908967	0	28	-1.0	-52.07	273.53	3.50	-48.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004908968	0	29	-1.0	-53.45	271.73	2.27	-51.18
COC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004908969	0	32	-1.0	-53.44	286.19	2.32	-51.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004908970	0	28	-1.0	-59.06	261.35	3.06	-56.00
CC(=O)NC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004908971	0	35	-1.0	-61.33	313.05	1.90	-59.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004908972	0	34	-1.0	-49.89	300.56	4.38	-45.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004908973	0	35	-1.0	-55.78	311.08	3.64	-52.14
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004908974	0	37	-1.0	-54.15	316.94	4.91	-49.24
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004908975	0	34	-1.0	-47.24	306.98	4.45	-42.79
COC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(F)=C1	REAL250004908976	0	32	-1.0	-56.92	290.73	2.36	-54.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004908977	0	31	-1.0	-55.11	294.97	4.33	-50.78
CC1=CC2=NC(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)=CN2C=C1	REAL250004908978	0	34	-1.0	-62.81	306.96	3.97	-58.84
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004908979	0	35	-1.0	-56.69	311.85	2.72	-53.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2S1	REAL250004908980	0	33	-1.0	-52.37	302.04	4.43	-47.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004908981	0	29	-1.0	-51.33	280.38	1.81	-49.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004908982	0	29	-1.0	-51.73	277.93	3.37	-48.36
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1(C)C	REAL250004908983	0	41	-1.0	-52.02	341.78	5.10	-46.92
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004908984	0	38	-1.0	-51.38	330.07	3.68	-47.70
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004908985	0	37	-1.0	-50.13	321.97	5.06	-45.07
COC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004908986	0	32	-1.0	-57.17	286.28	2.29	-54.88
COC1=CC=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004908987	0	35	-1.0	-50.65	308.68	2.87	-47.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004908988	0	31	-1.0	-52.53	282.81	1.67	-50.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004908989	0	29	-1.0	-48.20	277.59	3.40	-44.80
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004908990	0	31	-1.0	-53.57	272.81	3.61	-49.96
COC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC(OC)=C1	REAL250004908991	0	36	-1.0	-56.87	315.72	1.61	-55.26
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004908992	0	34	-1.0	-54.18	294.23	4.28	-49.90
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC(C)=C1	REAL250004908993	0	34	-1.0	-56.15	299.60	4.31	-51.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=C1	REAL250004908994	0	31	-1.0	-47.33	295.90	4.10	-43.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004908995	0	37	-1.0	-49.82	304.88	3.98	-45.84
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004908996	0	35	-1.0	-52.97	308.05	3.25	-49.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004908997	0	28	-1.0	-52.78	263.21	3.06	-49.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004908998	0	31	-1.0	-47.51	285.58	3.64	-43.87
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=C1[N+](=O)[O-]	REAL250004908999	0	33	-1.0	-45.23	300.90	4.17	-41.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004909000	0	28	-1.0	-51.90	267.74	3.12	-48.78
COC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909001	0	38	-1.0	-54.05	328.87	3.74	-50.31
CC1=CC=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004909002	0	37	-1.0	-51.99	318.28	4.80	-47.19
CC1=CC=CC(C)=C1OCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909003	0	38	-1.0	-54.71	329.89	4.85	-49.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004909004	0	31	-1.0	-57.13	291.00	4.23	-52.90
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1C#N	REAL250004909005	0	33	-1.0	-59.95	307.92	4.31	-55.64
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C)=C1	REAL250004909006	0	40	-1.0	-49.99	337.34	5.54	-44.45
CC1=NN(C)C(C)=C1CCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909007	0	40	-1.0	-52.11	341.43	3.12	-48.99
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909008	0	37	-1.0	-54.53	321.06	2.37	-52.16
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=NN1C	REAL250004909009	0	31	-1.0	-53.63	277.60	1.17	-52.46
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909010	0	37	-1.0	-50.01	324.11	2.65	-47.36
CC(NC(=O)C(C)(C)C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909011	0	40	-1.0	-47.57	337.12	1.19	-46.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCNC(=O)C(C)(C)C	REAL250004909012	0	40	-1.0	-55.77	338.69	0.97	-54.80
CCCC1=NNC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909013	0	34	-1.0	-47.84	302.81	1.40	-46.44
CSC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909014	0	35	-1.0	-54.22	312.98	4.63	-49.59
CC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004909015	0	30	-1.0	-58.17	274.24	1.71	-56.46
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004909016	0	30	-1.0	-67.33	280.49	1.83	-65.50
COC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1OC	REAL250004909017	0	36	-1.0	-54.29	315.40	2.23	-52.06
CCC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909018	0	34	-1.0	-54.48	299.67	4.43	-50.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(Cl)=C1	REAL250004909019	0	32	-1.0	-51.46	305.83	4.61	-46.85
COC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909020	0	36	-1.0	-54.06	318.56	3.39	-50.67
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C)=C1	REAL250004909021	0	34	-1.0	-53.79	294.23	4.29	-49.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004909022	0	31	-1.0	-53.52	284.63	3.63	-49.89
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909023	0	35	-1.0	-53.50	308.16	4.08	-49.42
CC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909024	0	31	-1.0	-55.66	278.19	3.67	-51.99
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004909025	0	34	-1.0	-56.25	295.86	4.23	-52.02
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=CC=C1[N+](=O)[O-]	REAL250004909026	0	33	-1.0	-50.35	295.07	4.12	-46.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1[N+](=O)[O-]	REAL250004909027	0	33	-1.0	-60.26	299.80	3.92	-56.34
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004909028	0	31	-1.0	-48.49	292.81	2.28	-46.21
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909029	0	35	-1.0	-54.09	305.71	3.97	-50.12
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909030	0	35	-1.0	-52.78	308.67	2.87	-49.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004909031	0	40	-1.0	-49.45	321.34	4.55	-44.90
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CSC2=C1CCCC2	REAL250004909032	0	35	-1.0	-55.77	307.60	4.45	-51.32
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004909033	0	34	-1.0	-50.36	312.29	4.26	-46.10
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004909034	0	34	-1.0	-54.39	309.62	4.05	-50.34
CC1=CC=C(SCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909035	0	35	-1.0	-50.42	319.09	4.74	-45.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004909036	0	34	-1.0	-53.61	302.54	3.50	-50.11
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909037	0	34	-1.0	-54.71	308.61	4.00	-50.71
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004909038	0	30	-1.0	-51.61	281.89	1.35	-50.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004909039	0	34	-1.0	-59.96	305.90	1.03	-58.93
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004909040	0	30	-1.0	-50.61	291.80	2.51	-48.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1F	REAL250004909041	0	28	-1.0	-52.21	278.06	3.57	-48.64
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCN(C(N)=O)C1	REAL250004909042	0	37	-1.0	-56.79	309.05	-0.65	-57.44
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C(C)O1	REAL250004909043	0	31	-1.0	-53.65	279.43	2.49	-51.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004909044	0	33	-1.0	-46.40	307.39	4.25	-42.15
COC1=CC=C(OCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909045	0	36	-1.0	-52.54	317.59	2.65	-49.89
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909046	0	35	-1.0	-53.58	306.63	4.62	-48.96
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909047	0	35	-1.0	-53.55	309.49	4.04	-49.51
CC1=CC(OCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC(C)=C1	REAL250004909048	0	38	-1.0	-53.86	330.90	4.70	-49.16
COC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909049	0	36	-1.0	-58.81	317.33	3.13	-55.68
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004909050	0	38	-1.0	-53.86	326.48	4.58	-49.28
CC1=CC=C(OCCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909051	0	38	-1.0	-48.73	330.44	3.89	-44.84
CCC1=CC=C(OCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909052	0	38	-1.0	-52.76	330.98	4.81	-47.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1=CC=CC=C1C#N	REAL250004909053	0	33	-1.0	-60.68	308.31	3.77	-56.91
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909054	0	35	-1.0	-54.62	322.91	4.88	-49.74
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=C1	REAL250004909055	0	32	-1.0	-49.73	294.50	3.45	-46.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004909056	0	25	-1.0	-47.77	264.99	2.54	-45.23
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909057	0	35	-1.0	-53.10	310.50	4.75	-48.35
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C(C)N1C(C)C	REAL250004909058	0	41	-1.0	-60.46	333.28	4.62	-55.84
CC(=O)N1CCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004909059	0	38	-1.0	-54.99	314.87	1.89	-53.10
CC1=CC=CC2=NC(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)=CN21	REAL250004909060	0	34	-1.0	-63.61	306.10	3.82	-59.79
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909061	0	34	-1.0	-50.92	296.33	4.11	-46.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004909062	0	34	-1.0	-70.41	306.10	-0.94	-71.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004909063	0	31	-1.0	-59.77	283.35	2.20	-57.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004909064	0	35	-1.0	-56.36	302.32	4.90	-51.46
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909065	0	36	-1.0	-47.82	317.71	3.14	-44.68
COCC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909066	0	35	-1.0	-54.53	311.85	2.72	-51.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004909067	0	32	-1.0	-55.46	291.27	-0.22	-55.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C2CCCC2=C1	REAL250004909068	0	38	-1.0	-52.41	324.71	5.48	-46.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004909069	0	34	-1.0	-52.69	306.02	4.41	-48.28
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C)=C1	REAL250004909070	0	38	-1.0	-53.27	329.57	4.75	-48.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004909071	0	38	-1.0	-52.26	313.18	5.79	-46.47
CC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909072	0	38	-1.0	-52.70	325.96	3.88	-48.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004909073	0	31	-1.0	-55.11	286.27	3.28	-51.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004909074	0	38	-1.0	-56.07	319.49	5.48	-50.59
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909075	0	37	-1.0	-49.40	314.00	4.79	-44.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)S1	REAL250004909076	0	35	-1.0	-54.83	311.59	4.54	-50.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004909077	0	32	-1.0	-54.99	293.86	3.94	-51.05
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)OC2=CC=CC=C21	REAL250004909078	0	34	-1.0	-55.94	304.05	3.92	-52.02
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909079	0	34	-1.0	-50.79	311.54	3.66	-47.13
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909080	0	38	-1.0	-50.36	330.53	3.80	-46.56
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909081	0	35	-1.0	-53.07	310.49	4.76	-48.31
COC(=O)NCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909082	0	29	-1.0	-45.33	268.66	-2.31	-47.64
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1CCCS1(=O)=O	REAL250004909083	0	33	-1.0	-64.12	301.79	-1.59	-65.71
CCSCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909084	0	31	-1.0	-47.27	285.36	2.72	-44.55
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CN2C=CC=CC2=N1	REAL250004909085	0	34	-1.0	-65.24	305.28	4.18	-61.06
CCC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004909086	0	31	-1.0	-54.56	282.62	2.50	-52.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004909087	0	32	-1.0	-65.28	291.29	-0.22	-65.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004909088	0	35	-1.0	-50.00	297.57	1.15	-48.85
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909089	0	36	-1.0	-52.72	320.95	3.83	-48.89
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909090	0	36	-1.0	-61.56	318.88	4.89	-56.67
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004909091	0	31	-1.0	-47.97	281.59	1.77	-46.20
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909092	0	35	-1.0	-52.95	304.66	2.85	-50.10
CCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=NN1C	REAL250004909093	0	34	-1.0	-54.22	299.05	1.87	-52.35
CCCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=NN1C	REAL250004909094	0	37	-1.0	-54.83	319.72	2.63	-52.20
CCN1N=C(C(C)C)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909095	0	40	-1.0	-50.72	339.75	3.86	-46.86
CCC1=NNC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909096	0	31	-1.0	-48.24	281.31	0.62	-47.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004909097	0	35	-1.0	-51.38	297.16	1.71	-49.67
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004909098	0	30	-1.0	-50.67	289.53	1.74	-48.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004909099	0	30	-1.0	-47.46	273.27	2.29	-45.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004909100	0	38	-1.0	-52.69	315.64	3.49	-49.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004909101	0	31	-1.0	-45.48	294.26	1.09	-44.39
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004909102	0	39	-1.0	-50.36	331.77	1.08	-49.28
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909103	0	32	-1.0	-54.94	289.67	0.59	-54.35
CC(=O)C1=CC=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909104	0	36	-1.0	-52.21	321.97	4.07	-48.14
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(=O)N1	REAL250004909105	0	36	-1.0	-63.40	317.08	0.78	-62.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)NC1=O	REAL250004909106	0	31	-1.0	-54.06	284.99	-0.63	-54.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004909107	0	34	-1.0	-57.64	295.44	2.85	-54.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004909108	0	28	-1.0	-43.38	273.73	2.22	-41.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004909109	0	32	-1.0	-50.35	291.53	1.73	-48.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004909110	0	37	-1.0	-48.61	320.15	1.76	-46.85
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004909111	0	32	-1.0	-68.02	296.39	3.49	-64.53
CC1=CC(C)=NN1C(C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909112	0	40	-1.0	-48.43	339.75	3.23	-45.20
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909113	0	31	-1.0	-55.08	278.19	3.67	-51.41
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004909114	0	34	-1.0	-56.26	302.88	5.26	-51.00
COC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1OC	REAL250004909115	0	36	-1.0	-59.15	315.13	3.14	-56.01
COC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(OC)=C1	REAL250004909116	0	36	-1.0	-58.86	313.49	2.71	-56.15
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909117	0	35	-1.0	-60.97	305.98	4.31	-56.66
CC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1C	REAL250004909118	0	34	-1.0	-54.30	290.28	4.17	-50.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004909119	0	28	-1.0	-48.85	269.15	2.52	-46.33
CCCCC(CC)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909120	0	39	-1.0	-49.28	316.67	4.71	-44.57
COC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909121	0	36	-1.0	-58.31	317.45	3.46	-54.85
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004909122	0	32	-1.0	-59.50	299.02	4.16	-55.34
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NN1C(C)(C)C	REAL250004909123	0	40	-1.0	-62.97	332.14	2.88	-60.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004909124	0	38	-1.0	-53.30	322.65	5.23	-48.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004909125	0	36	-1.0	-48.73	310.02	3.44	-45.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004909126	0	34	-1.0	-59.04	298.25	5.20	-53.84
CCC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909127	0	37	-1.0	-50.54	312.36	5.41	-45.13
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=NN1C(C)(C)C	REAL250004909128	0	40	-1.0	-54.38	329.15	2.91	-51.47
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909129	0	35	-1.0	-51.91	312.65	-0.76	-52.67
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCSC1=CC=CC=C1	REAL250004909130	0	35	-1.0	-48.84	319.37	4.85	-43.99
CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909131	0	38	-1.0	-52.53	329.55	4.05	-48.48
COCCSCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909132	0	32	-1.0	-48.82	297.35	0.99	-47.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1=CC=CC(C#N)=C1	REAL250004909133	0	33	-1.0	-53.01	308.93	3.77	-49.24
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004909134	0	43	-1.0	-49.49	342.84	5.33	-44.16
CCC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909135	0	38	-1.0	-54.74	321.12	4.53	-50.21
CC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1[N+](=O)[O-]	REAL250004909136	0	33	-1.0	-65.62	303.70	5.40	-60.22
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909137	0	29	-1.0	-45.50	263.16	1.60	-43.90
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909138	0	32	-1.0	-45.24	281.97	2.27	-42.97
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909139	0	35	-1.0	-47.17	306.13	2.83	-44.34
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1	REAL250004909140	0	38	-1.0	-51.82	330.54	3.97	-47.85
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CCCC(C1)C2=O	REAL250004909141	0	40	-1.0	-51.76	318.34	3.63	-48.13
CCCC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909142	0	40	-1.0	-50.82	333.85	6.18	-44.64
CC(=O)NCCCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909143	0	40	-1.0	-54.23	344.45	1.28	-52.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004909144	0	35	-1.0	-52.37	300.30	5.41	-46.96
CC1=C(C)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C(C)O1	REAL250004909145	0	34	-1.0	-56.55	303.63	3.12	-53.43
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N1C	REAL250004909146	0	32	-1.0	-55.90	280.17	3.32	-52.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004909147	0	31	-1.0	-51.86	291.05	3.57	-48.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004909148	0	31	-1.0	-43.81	286.58	4.29	-39.52
COCC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004909149	0	32	-1.0	-55.16	294.78	0.79	-54.37
CC1=CC=C(OC(C)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909150	0	38	-1.0	-53.93	327.12	4.64	-49.29
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909151	0	32	-1.0	-56.96	292.51	3.95	-53.01
COC1=CC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=C1C	REAL250004909152	0	38	-1.0	-51.56	328.75	3.63	-47.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CC=C(C#N)C=C1	REAL250004909153	0	35	-1.0	-48.11	321.43	4.78	-43.33
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909154	0	31	-1.0	-50.28	279.23	3.68	-46.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004909155	0	33	-1.0	-53.63	292.68	2.84	-50.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004909156	0	32	-1.0	-48.53	289.76	1.38	-47.15
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)CC(C)(C)C	REAL250004909157	0	42	-1.0	-49.35	325.10	4.11	-45.24
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C(C)N1C	REAL250004909158	0	35	-1.0	-60.55	300.34	3.44	-57.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004909159	0	31	-1.0	-49.44	281.31	2.49	-46.95
COC1=CC=C(OC)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909160	0	36	-1.0	-60.85	313.56	2.67	-58.18
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004909161	0	31	-1.0	-48.94	290.79	3.47	-45.47
CC(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909162	0	40	-1.0	-54.19	337.92	5.68	-48.51
CSC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909163	0	32	-1.0	-52.79	296.83	4.01	-48.78
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909164	0	30	-1.0	-48.74	277.88	1.75	-46.99
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004909165	0	35	-1.0	-53.69	313.64	3.87	-49.82
CC(OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909166	0	38	-1.0	-54.61	333.87	4.56	-50.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004909167	0	35	-1.0	-53.02	298.42	2.89	-50.13
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909168	0	34	-1.0	-47.46	298.67	-0.07	-47.53
CC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909169	0	31	-1.0	-52.31	299.02	1.57	-50.74
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004909170	0	31	-1.0	-48.95	281.55	1.56	-47.39
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C2OCCC2=C1	REAL250004909171	0	36	-1.0	-51.23	315.06	3.43	-47.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN(C)S(C)(=O)=O	REAL250004909172	0	32	-1.0	-45.94	293.52	-1.92	-47.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004909173	0	38	-1.0	-50.94	332.27	1.29	-49.65
CC(C)SCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909174	0	31	-1.0	-50.93	281.96	2.55	-48.38
CCCOC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909175	0	38	-1.0	-56.56	329.62	4.02	-52.54
CCCCSCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909176	0	34	-1.0	-50.05	306.68	3.49	-46.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004909177	0	28	-1.0	-53.88	267.75	3.12	-50.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C2CC3CC(C2)CC1C3	REAL250004909178	0	42	-1.0	-53.58	315.77	4.68	-48.90
CC1=CC(OCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NO1	REAL250004909179	0	31	-1.0	-54.35	287.91	0.31	-54.04
CON=CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909180	0	35	-1.0	-52.25	320.22	3.12	-49.13
COC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909181	0	32	-1.0	-56.57	290.51	3.47	-53.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004909182	0	34	-1.0	-58.01	304.36	2.66	-55.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004909183	0	36	-1.0	-57.02	315.88	-2.30	-59.32
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004909184	0	34	-1.0	-51.36	298.55	3.03	-48.33
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909185	0	33	-1.0	-49.99	296.30	2.35	-47.64
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004909186	0	37	-1.0	-46.84	316.56	0.33	-46.51
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909187	0	33	-1.0	-49.36	299.37	2.50	-46.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004909188	0	36	-1.0	-46.63	308.33	2.10	-44.53
CCSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909189	0	35	-1.0	-57.40	313.98	4.80	-52.60
CC(SC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909190	0	35	-1.0	-51.14	316.23	4.52	-46.62
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909191	0	36	-1.0	-50.11	319.61	3.13	-46.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004909192	0	31	-1.0	-72.03	283.43	1.78	-70.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004909192	1	31	-1.0	-57.79	281.21	1.76	-56.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004909193	0	25	-1.0	-45.85	259.81	2.44	-43.41
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004909194	0	32	-1.0	-54.96	305.83	2.95	-52.01
CCC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004909195	0	31	-1.0	-53.49	291.30	3.50	-49.99
COC1=CC=C(C)C=C1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909196	0	38	-1.0	-55.44	328.89	3.60	-51.84
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1C	REAL250004909197	0	38	-1.0	-60.54	322.15	4.31	-56.23
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909198	0	35	-1.0	-60.80	305.50	4.07	-56.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004909199	0	34	-1.0	-52.02	301.39	-0.79	-52.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004909200	0	30	-1.0	-66.80	281.31	4.05	-62.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004909201	0	30	-1.0	-53.87	284.98	3.65	-50.22
CCCCCCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909202	0	42	-1.0	-49.24	348.15	5.26	-43.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C([N+](=O)[O-])=C1	REAL250004909203	0	32	-1.0	-55.07	297.23	1.76	-53.31
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909204	0	32	-1.0	-60.38	284.12	3.39	-56.99
CCCCCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909205	0	39	-1.0	-49.01	326.65	4.48	-44.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)C1)C2	REAL250004909206	0	42	-1.0	-54.76	321.34	4.80	-49.96
CCCCCCCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909207	0	45	-1.0	-49.32	369.65	6.04	-43.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004909208	0	37	-1.0	-52.38	311.78	4.48	-47.90
COC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909209	0	35	-1.0	-54.85	311.31	3.63	-51.22
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004909210	0	37	-1.0	-50.75	322.06	5.16	-45.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=NN1C	REAL250004909211	0	40	-1.0	-50.48	337.94	3.62	-46.86
COC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909212	0	34	-1.0	-58.74	311.55	3.66	-55.08
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909213	0	34	-1.0	-48.37	300.16	1.16	-47.21
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1=CC=C(C#N)C=C1	REAL250004909214	0	33	-1.0	-50.24	308.91	3.78	-46.46
CCC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909215	0	38	-1.0	-53.94	329.78	4.83	-49.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004909216	0	31	-1.0	-63.34	285.53	3.31	-60.03
COC1=CC=CC(OCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909217	0	36	-1.0	-55.33	317.57	2.67	-52.66
CCCSCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909218	0	31	-1.0	-50.25	285.18	2.71	-47.54
CC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004909219	0	37	-1.0	-49.01	325.88	1.56	-47.45
COC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=N1	REAL250004909220	0	31	-1.0	-51.63	284.15	-0.29	-51.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004909221	0	27	-1.0	-47.68	268.82	1.64	-46.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004909222	0	30	-1.0	-63.85	280.32	-2.50	-66.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004909223	0	30	-1.0	-58.81	289.83	2.69	-56.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004909224	0	31	-1.0	-59.76	282.17	2.24	-57.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004909225	0	36	-1.0	-52.12	303.59	4.58	-47.54
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004909226	0	31	-1.0	-45.92	298.62	2.06	-43.86
CC(=CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909227	0	35	-1.0	-51.47	309.12	4.84	-46.63
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909228	0	31	-1.0	-50.09	277.66	1.73	-48.36
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909229	0	35	-1.0	-56.95	308.13	3.22	-53.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004909230	0	34	-1.0	-51.52	303.38	2.17	-49.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004909231	0	24	-1.0	-51.34	256.88	0.49	-50.85
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CNC(=O)CC(C)(C)C	REAL250004909232	0	40	-1.0	-45.58	331.32	0.97	-44.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C2OCOC2=C1	REAL250004909233	0	34	-1.0	-51.41	305.24	2.24	-49.17
CC(C)C1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC=C1	REAL250004909234	0	34	-1.0	-53.54	304.59	3.83	-49.71
COC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909235	0	38	-1.0	-51.71	325.58	3.38	-48.33
CCCCSC(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909236	0	37	-1.0	-51.36	325.23	4.07	-47.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCOCC1=CC=CC=C1	REAL250004909237	0	38	-1.0	-48.50	334.59	3.68	-44.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004909238	0	35	-1.0	-52.92	312.34	5.07	-47.85
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)=CC2=C1	REAL250004909239	0	34	-1.0	-54.52	307.64	3.95	-50.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N1C	REAL250004909240	0	35	-1.0	-53.87	307.33	4.97	-48.90
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=C(F)C=C1	REAL250004909241	0	37	-1.0	-46.97	320.41	4.85	-42.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004909242	0	30	-1.0	-49.85	285.35	1.51	-48.34
CC(C)CCSCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909243	0	37	-1.0	-49.94	324.24	4.01	-45.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC#N	REAL250004909244	0	33	-1.0	-65.59	305.33	4.08	-61.51
CC(C)COC(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909245	0	37	-1.0	-53.19	315.56	3.01	-50.18
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2O1	REAL250004909246	0	34	-1.0	-54.88	307.05	4.11	-50.77
CC1=CC=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004909247	0	31	-1.0	-50.31	291.27	3.49	-46.82
CCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC=C1	REAL250004909248	0	31	-1.0	-52.79	285.35	3.27	-49.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CS1	REAL250004909249	0	29	-1.0	-61.74	283.80	-1.32	-63.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004909250	0	27	-1.0	-64.67	260.68	-2.30	-66.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004909251	0	35	-1.0	-57.05	299.31	4.85	-52.20
CCOC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909252	0	38	-1.0	-55.32	333.17	4.58	-50.74
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909253	0	37	-1.0	-55.42	320.79	2.56	-52.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004909254	0	31	-1.0	-52.21	288.50	0.52	-51.69
CCC1=NC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CS1	REAL250004909255	0	33	-1.0	-56.12	306.12	2.20	-53.92
CC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)CC2)=C1	REAL250004909256	0	38	-1.0	-52.96	321.71	6.08	-46.88
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909257	0	35	-1.0	-53.17	305.38	3.13	-50.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCCC1C	REAL250004909258	0	40	-1.0	-50.48	315.99	4.29	-46.19
COCC1=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CS1	REAL250004909259	0	31	-1.0	-57.67	298.09	-0.42	-58.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004909260	0	38	-1.0	-48.98	317.59	4.83	-44.15
CCC1=NC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004909261	0	30	-1.0	-51.73	286.37	1.52	-50.21
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC([N+](=O)[O-])=C1	REAL250004909262	0	33	-1.0	-49.37	306.38	4.32	-45.05
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(=O)N1	REAL250004909263	0	31	-1.0	-68.25	280.98	0.83	-67.42
COCCOCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909264	0	35	-1.0	-49.33	308.31	-0.11	-49.44
CC(OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909265	0	38	-1.0	-54.61	333.87	4.56	-50.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004909266	0	40	-1.0	-48.07	324.56	5.06	-43.01
CC(=CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=C(F)C=C1	REAL250004909267	0	35	-1.0	-48.49	315.48	4.92	-43.57
CCCCOC(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909268	0	37	-1.0	-52.60	316.95	3.10	-49.50
CC(C)CCOCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909269	0	37	-1.0	-51.68	314.29	2.92	-48.76
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909270	0	40	-1.0	-52.51	334.52	3.61	-48.90
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COCCC1=CC=CC=C1	REAL250004909271	0	38	-1.0	-52.19	335.13	4.65	-47.54
CC(OCC1CCCO1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909272	0	39	-1.0	-59.07	330.68	1.95	-57.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004909273	0	31	-1.0	-57.51	294.29	2.05	-55.46
C=CCCOC(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909274	0	35	-1.0	-52.59	308.04	2.91	-49.68
CC1=C2OC(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)=CC2=CC=C1	REAL250004909275	0	34	-1.0	-55.57	307.69	3.94	-51.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004909276	0	35	-1.0	-54.24	304.79	2.51	-51.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004909277	0	33	-1.0	-53.55	292.77	2.29	-51.26
CC1=NC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004909278	0	27	-1.0	-51.92	264.89	0.77	-51.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCO2	REAL250004909279	0	34	-1.0	-60.09	299.01	3.11	-56.98
CC(CC1=CC=C(F)C=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909280	0	37	-1.0	-47.67	323.40	4.92	-42.75
CC(CC1=CC=CC(F)=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909281	0	37	-1.0	-49.73	323.39	4.93	-44.80
CC1=CC=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909282	0	33	-1.0	-49.36	301.00	4.27	-45.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004909283	0	28	-1.0	-55.60	275.51	1.28	-54.32
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004909284	0	33	-1.0	-51.32	303.37	2.10	-49.22
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CCCCC1	REAL250004909285	0	43	-1.0	-49.25	333.85	4.93	-44.32
CC1=NN(C)C(C)=C1C(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909286	0	40	-1.0	-55.09	331.90	2.68	-52.41
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004909287	0	31	-1.0	-48.21	288.69	-1.95	-50.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004909288	0	28	-1.0	-47.22	264.78	2.68	-44.54
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004909289	0	31	-1.0	-52.67	281.99	1.37	-51.30
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909290	0	34	-1.0	-50.54	299.47	2.58	-47.96
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909291	0	34	-1.0	-51.31	300.57	4.24	-47.07
CC1=CC([N+](=O)[O-])=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909292	0	33	-1.0	-43.87	301.01	4.28	-39.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004909293	0	37	-1.0	-50.72	291.71	3.65	-47.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004909294	0	32	-1.0	-46.98	300.02	3.97	-43.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004909295	0	28	-1.0	-57.66	267.64	3.11	-54.55
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004909296	0	35	-1.0	-49.48	286.17	1.11	-48.37
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1C	REAL250004909297	0	37	-1.0	-55.94	324.66	2.56	-53.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCC(C)C1	REAL250004909298	0	40	-1.0	-50.23	312.80	4.21	-46.02
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1	REAL250004909299	0	31	-1.0	-52.22	288.93	3.86	-48.36
CC(C)C1=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CS1	REAL250004909300	0	33	-1.0	-57.00	305.57	1.84	-55.16
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1F	REAL250004909301	0	37	-1.0	-52.89	319.04	4.81	-48.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=CC(Cl)=C1	REAL250004909302	0	31	-1.0	-48.84	295.89	4.09	-44.75
CC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004909303	0	38	-1.0	-53.11	325.77	5.27	-47.84
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909304	0	36	-1.0	-50.32	307.66	2.70	-47.62
CC1=NN2C=CC=NC2=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909305	0	33	-1.0	-68.14	302.71	2.35	-65.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004909306	0	36	-1.0	-51.57	304.38	3.89	-47.68
CCC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909307	0	40	-1.0	-51.71	338.97	5.55	-46.16
CCSC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)C	REAL250004909308	0	37	-1.0	-49.51	320.66	4.09	-45.42
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909309	0	39	-1.0	-49.01	314.22	3.88	-45.13
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909310	0	45	-1.0	-48.96	361.61	5.70	-43.26
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909311	0	31	-1.0	-59.16	282.74	3.72	-55.44
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004909312	0	35	-1.0	-56.72	305.19	1.65	-55.07
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909313	0	37	-1.0	-51.71	317.36	4.74	-46.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C(F)F)N(C)N=C1	REAL250004909314	0	31	-1.0	-51.75	283.62	1.27	-50.48
CC1=CC=C(C(C)(C)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909315	0	40	-1.0	-52.73	333.19	5.16	-47.57
CC(C)CCC(=O)NCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909316	0	40	-1.0	-46.17	338.68	1.15	-45.02
CC(C)OC1=CC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909317	0	38	-1.0	-61.54	323.91	4.92	-56.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004909318	0	38	-1.0	-51.57	303.87	4.13	-47.44
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004909319	0	32	-1.0	-54.91	293.59	3.98	-50.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004909320	0	34	-1.0	-56.32	303.06	2.34	-53.98
CCOCCOC(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909321	0	38	-1.0	-57.73	329.44	1.75	-55.98
COC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC=C1	REAL250004909322	0	29	-1.0	-61.14	276.18	2.12	-59.02
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909323	0	37	-1.0	-51.82	317.50	4.76	-47.06
CNC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004909324	0	34	-1.0	-48.46	310.62	-0.47	-48.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=C(F)C=C1	REAL250004909325	0	37	-1.0	-49.15	318.18	4.55	-44.60
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1Cl	REAL250004909326	0	31	-1.0	-52.86	292.21	4.09	-48.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004909327	0	31	-1.0	-71.34	280.15	2.11	-69.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004909328	0	31	-1.0	-60.38	290.94	3.93	-56.45
CCC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909329	0	40	-1.0	-49.94	334.38	5.44	-44.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004909330	0	35	-1.0	-51.98	301.56	4.63	-47.35
COC(=O)NCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909331	0	32	-1.0	-52.05	290.79	-1.68	-53.73
CC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004909332	0	38	-1.0	-57.64	316.81	1.95	-55.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004909333	0	34	-1.0	-57.34	307.85	3.18	-54.16
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909334	0	37	-1.0	-50.16	315.93	4.87	-45.29
COC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909335	0	38	-1.0	-56.51	331.93	1.70	-54.81
COC(=O)NCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909336	0	35	-1.0	-49.78	312.29	-0.89	-50.67
CSC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC=C1	REAL250004909337	0	29	-1.0	-56.79	285.25	2.90	-53.89
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004909338	0	35	-1.0	-50.63	295.06	3.81	-46.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004909339	0	39	-1.0	-49.52	317.39	3.83	-45.69
COC(=O)CSCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909340	0	34	-1.0	-49.18	319.15	2.75	-46.43
CCC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)C	REAL250004909341	0	39	-1.0	-50.37	306.82	3.54	-46.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004909342	0	31	-1.0	-51.89	296.04	2.47	-49.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004909343	0	33	-1.0	-55.60	300.72	1.46	-54.14
COC(C)(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909344	0	38	-1.0	-53.32	316.02	2.85	-50.47
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=C1F	REAL250004909345	0	31	-1.0	-49.37	283.48	3.69	-45.68
COC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C)=NN1C	REAL250004909346	0	35	-1.0	-56.77	316.39	0.03	-56.74
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004909347	0	36	-1.0	-57.45	310.81	1.28	-56.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004909348	0	31	-1.0	-57.62	284.91	3.23	-54.39
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004909349	0	33	-1.0	-50.87	291.16	2.56	-48.31
COC(=O)N[C@H](C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)C	REAL250004909350	0	38	-1.0	-45.58	317.53	0.32	-45.26
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004909351	0	38	-1.0	-53.72	328.10	3.98	-49.74
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004909352	0	36	-1.0	-52.13	307.21	2.10	-50.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004909353	0	33	-1.0	-63.49	304.29	-1.08	-64.57
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909354	0	31	-1.0	-54.41	279.33	1.26	-53.15
CSC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004909355	0	29	-1.0	-51.96	282.58	2.07	-49.89
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909356	0	37	-1.0	-50.37	316.97	4.85	-45.52
CCN1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004909357	0	31	-1.0	-53.16	282.71	1.57	-51.59
COC1=NC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004909358	0	30	-1.0	-46.29	278.80	-2.31	-48.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCN1C=CC=CC1=O	REAL250004909359	0	37	-1.0	-61.03	325.87	3.45	-57.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)N=C1	REAL250004909360	0	30	-1.0	-47.82	290.87	2.21	-45.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004909361	0	30	-1.0	-46.84	277.79	4.29	-42.55
CNC(=O)C1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC1	REAL250004909362	0	35	-1.0	-49.59	299.67	0.59	-49.00
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1CCCCC1C	REAL250004909363	0	41	-1.0	-54.25	333.36	4.23	-50.02
CC(C)NC(=O)CCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909364	0	40	-1.0	-60.37	342.39	1.34	-59.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004909365	0	35	-1.0	-48.71	290.04	1.43	-47.28
CCC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909366	0	40	-1.0	-51.64	332.41	5.53	-46.11
COC(=O)NC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)C	REAL250004909367	0	38	-1.0	-45.64	317.53	0.31	-45.33
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004909368	0	30	-1.0	-51.55	284.86	1.40	-50.15
CC1=NN=C2C=CC(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)=CN12	REAL250004909369	0	33	-1.0	-47.12	299.65	4.11	-43.01
CSCC(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909370	0	31	-1.0	-47.58	282.29	2.41	-45.17
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1F	REAL250004909371	0	34	-1.0	-51.27	301.14	4.11	-47.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004909372	0	33	-1.0	-59.93	293.49	3.29	-56.64
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909373	0	37	-1.0	-60.04	321.76	0.53	-59.51
COC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C)=C1	REAL250004909374	0	35	-1.0	-52.18	302.22	2.92	-49.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004909375	0	36	-1.0	-50.07	320.80	4.21	-45.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004909376	0	32	-1.0	-52.46	284.16	4.12	-48.34
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004909377	0	37	-1.0	-51.34	302.17	3.76	-47.58
CC1=CC=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909378	0	33	-1.0	-66.02	302.69	4.73	-61.29
CC(C)C1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=CO1	REAL250004909379	0	33	-1.0	-56.02	293.53	-0.40	-56.42
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909380	0	37	-1.0	-51.66	324.09	2.73	-48.93
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC(F)=C1	REAL250004909381	0	37	-1.0	-48.26	320.41	4.87	-43.39
CC1=NC(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CS1	REAL250004909382	0	33	-1.0	-51.80	306.80	2.11	-49.69
CC(=CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1C	REAL250004909383	0	38	-1.0	-51.52	325.33	5.32	-46.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004909384	0	36	-1.0	-53.33	306.79	1.08	-52.25
CCCCC(CC)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909385	0	42	-1.0	-49.38	332.70	4.64	-44.74
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004909386	0	38	-1.0	-53.71	316.42	5.28	-48.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1CCCC(C)C1	REAL250004909387	0	41	-1.0	-54.28	334.40	4.18	-50.10
CC1=CC=CC=C1C(C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909388	0	40	-1.0	-49.45	331.45	5.33	-44.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CSC2=CC=CC=C21	REAL250004909389	0	33	-1.0	-51.92	301.71	4.39	-47.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004909390	0	32	-1.0	-47.96	280.76	2.88	-45.08
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004909391	0	34	-1.0	-60.65	300.66	2.01	-58.64
CC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909392	0	43	-1.0	-50.51	338.12	5.04	-45.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC(C)CC1	REAL250004909393	0	40	-1.0	-50.11	319.84	4.43	-45.68
CC1=NOC(COCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004909394	0	33	-1.0	-55.57	305.23	-0.54	-56.11
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909395	0	40	-1.0	-50.87	321.69	4.47	-46.40
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909396	0	43	-1.0	-51.10	326.66	4.79	-46.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004909397	0	38	-1.0	-50.87	315.17	2.52	-48.35
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909398	0	41	-1.0	-54.72	333.37	4.14	-50.58
CC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909399	0	41	-1.0	-53.92	336.09	4.22	-49.70
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909400	0	35	-1.0	-46.39	303.82	2.24	-44.15
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909401	0	45	-1.0	-49.06	359.66	6.27	-42.79
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909402	0	38	-1.0	-54.27	319.03	3.59	-50.68
COC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909403	0	38	-1.0	-50.91	325.58	3.41	-47.50
CC1=NC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C(C)C)=N1	REAL250004909404	0	38	-1.0	-47.23	323.94	3.01	-44.22
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004909405	0	33	-1.0	-47.69	272.51	0.90	-46.79
COC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC(C)=C1	REAL250004909406	0	32	-1.0	-62.05	297.99	2.92	-59.13
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909407	0	35	-1.0	-65.63	313.22	1.28	-64.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CC1	REAL250004909408	0	35	-1.0	-49.38	306.70	5.47	-43.91
CCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=NN1CC	REAL250004909409	0	36	-1.0	-56.25	315.99	1.25	-55.00
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC(F)=C1	REAL250004909410	0	34	-1.0	-48.00	302.49	4.17	-43.83
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=NN1C	REAL250004909411	0	30	-1.0	-55.68	271.82	-0.36	-56.04
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CS1	REAL250004909412	0	31	-1.0	-49.95	288.06	3.30	-46.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CC1	REAL250004909413	0	35	-1.0	-59.76	314.29	4.78	-54.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004909414	0	28	-1.0	-53.97	275.48	2.25	-51.72
CC(CC1=CC=CC=C1F)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909415	0	37	-1.0	-53.90	323.65	4.91	-48.99
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909416	0	37	-1.0	-51.78	317.49	4.76	-47.02
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CSC=C1	REAL250004909417	0	31	-1.0	-49.69	287.16	3.14	-46.55
CSC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909418	0	35	-1.0	-51.18	317.67	4.68	-46.50
CCOC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=N1	REAL250004909419	0	34	-1.0	-51.59	306.00	0.64	-50.95
CCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=CO1	REAL250004909420	0	30	-1.0	-55.37	273.52	-1.03	-56.40
CCCCSCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909421	0	37	-1.0	-46.94	328.35	4.29	-42.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=CC=C1	REAL250004909422	0	40	-1.0	-50.83	332.08	5.18	-45.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004909423	0	38	-1.0	-51.67	316.27	4.50	-47.17
CSCCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909424	0	34	-1.0	-48.37	306.89	3.38	-44.99
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004909425	0	35	-1.0	-64.15	308.30	4.71	-59.44
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909426	0	40	-1.0	-60.22	343.26	1.30	-58.92
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909427	0	30	-1.0	-61.35	290.59	2.37	-58.98
CC1=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C2C=CC=CN12	REAL250004909428	0	34	-1.0	-70.10	304.77	3.93	-66.17
CCN1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C(C)C)=N1	REAL250004909429	0	40	-1.0	-55.40	342.31	3.42	-51.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCOC1=CC=CN=C1	REAL250004909430	0	37	-1.0	-52.06	325.42	2.19	-49.87
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004909431	0	37	-1.0	-50.83	302.17	3.77	-47.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004909432	0	31	-1.0	-60.97	283.67	2.66	-58.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004909433	0	40	-1.0	-51.79	302.69	4.01	-47.78
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CO1	REAL250004909434	0	31	-1.0	-52.95	280.01	2.79	-50.16
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909435	0	31	-1.0	-51.16	284.60	3.73	-47.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CCC(C)O1	REAL250004909436	0	38	-1.0	-51.68	318.33	2.45	-49.23
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004909437	0	33	-1.0	-50.79	307.84	2.32	-48.47
CCCCCCC(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909438	0	42	-1.0	-49.90	343.82	4.99	-44.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004909439	0	30	-1.0	-51.55	288.45	2.44	-49.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004909440	0	38	-1.0	-50.23	312.49	2.17	-48.06
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004909441	0	34	-1.0	-54.35	301.92	3.61	-50.74
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004909442	0	40	-1.0	-49.42	326.38	4.75	-44.67
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004909443	0	35	-1.0	-61.73	310.93	2.64	-59.09
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909444	0	30	-1.0	-50.72	268.03	1.84	-48.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Cl	REAL250004909445	0	28	-1.0	-52.88	275.17	3.51	-49.37
CCCCCC(C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909446	0	42	-1.0	-48.71	340.11	4.92	-43.79
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CCCC1	REAL250004909447	0	37	-1.0	-51.39	300.54	3.70	-47.69
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(F)=C1	REAL250004909448	0	31	-1.0	-58.80	282.74	3.74	-55.06
CC1=CSC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909449	0	28	-1.0	-52.78	264.85	2.50	-50.28
CC(C)C(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909450	0	40	-1.0	-50.76	330.62	5.94	-44.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1F	REAL250004909451	0	31	-1.0	-50.35	291.03	3.69	-46.66
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004909452	0	26	-1.0	-46.13	269.59	2.50	-43.63
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004909453	0	31	-1.0	-55.24	279.02	2.36	-52.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)OC1=CC=CC=C1	REAL250004909454	0	38	-1.0	-52.32	316.62	4.18	-48.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(CC(N)=O)N=N1	REAL250004909455	0	31	-1.0	-65.36	293.22	-3.76	-69.12
C#CCOC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909456	0	34	-1.0	-54.10	313.83	3.79	-50.31
C=CCOCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909457	0	35	-1.0	-50.99	309.08	1.98	-49.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004909458	0	41	-1.0	-52.31	333.16	5.25	-47.06
CC(C)CC(=O)NCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909459	0	40	-1.0	-55.63	338.49	1.08	-54.55
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004909460	0	33	-1.0	-57.97	292.59	3.42	-54.55
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004909461	0	27	-1.0	-43.97	258.78	1.75	-42.22
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004909462	0	40	-1.0	-50.08	310.71	4.21	-45.87
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CN(C)N=C1	REAL250004909463	0	34	-1.0	-54.71	300.91	1.92	-52.79
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909464	0	42	-1.0	-51.14	338.31	4.62	-46.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004909465	0	31	-1.0	-50.39	281.30	2.34	-48.05
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909466	0	39	-1.0	-49.79	307.20	3.69	-46.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004909467	0	38	-1.0	-48.99	312.42	2.18	-46.81
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909468	0	30	-1.0	-56.68	268.67	1.72	-54.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004909469	0	33	-1.0	-49.85	301.26	2.13	-47.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004909470	0	39	-1.0	-47.59	327.74	0.91	-46.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004909471	0	37	-1.0	-51.27	301.36	4.20	-47.07
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C(F)C=C1F	REAL250004909472	0	31	-1.0	-52.18	288.01	3.76	-48.42
CC1=NOC(C(F)F)=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909473	0	30	-1.0	-47.10	289.07	1.91	-45.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004909474	0	35	-1.0	-49.46	295.93	1.48	-47.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004909475	0	26	-1.0	-49.83	268.91	2.31	-47.52
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909476	0	37	-1.0	-50.15	317.94	3.02	-47.13
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NN1C	REAL250004909477	0	37	-1.0	-61.45	320.06	2.38	-59.07
COC1=CSC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909478	0	29	-1.0	-52.52	278.47	1.26	-51.26
CC(=O)N1CCC(C)(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004909479	0	38	-1.0	-59.79	318.96	1.61	-58.18
CC(C)CCCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909480	0	42	-1.0	-49.02	344.22	4.99	-44.03
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004909481	0	34	-1.0	-49.83	303.23	3.33	-46.50
COC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004909482	0	31	-1.0	-54.80	284.82	-0.39	-55.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004909483	0	33	-1.0	-53.90	289.17	0.29	-53.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004909484	0	35	-1.0	-52.39	292.16	3.86	-48.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004909485	0	28	-1.0	-45.14	259.12	2.05	-43.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2CCCCC2=NN1C	REAL250004909486	0	38	-1.0	-52.32	316.99	3.53	-48.79
COCCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCC1	REAL250004909487	0	41	-1.0	-50.78	328.09	3.27	-47.51
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909488	0	39	-1.0	-52.71	305.68	3.25	-49.46
COCCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC1	REAL250004909489	0	38	-1.0	-52.57	316.76	1.95	-50.62
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909490	0	40	-1.0	-53.91	335.39	5.56	-48.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004909491	0	28	-1.0	-56.37	277.52	3.54	-52.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004909492	0	31	-1.0	-49.81	291.00	3.68	-46.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004909493	0	31	-1.0	-47.08	291.87	3.70	-43.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004909494	0	31	-1.0	-54.80	289.80	3.64	-51.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004909495	0	38	-1.0	-53.33	332.36	5.83	-47.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004909496	0	31	-1.0	-53.68	290.92	3.67	-50.01
CC(C)CC(C)OCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909497	0	43	-1.0	-47.86	354.44	3.52	-44.34
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004909498	0	35	-1.0	-53.57	293.27	2.45	-51.12
CCN(CC)C(=O)CCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909499	0	40	-1.0	-50.62	338.31	2.79	-47.83
COC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=C1F	REAL250004909500	0	32	-1.0	-49.32	292.47	2.36	-46.96
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909501	0	31	-1.0	-51.25	294.92	4.16	-47.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(C2CCCC2)C=C1	REAL250004909502	0	38	-1.0	-59.69	323.35	3.30	-56.39
CC(C)CC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCC1	REAL250004909503	0	43	-1.0	-51.45	329.97	4.79	-46.66
CCCCCC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)C	REAL250004909504	0	45	-1.0	-49.80	354.32	6.03	-43.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCCC1	REAL250004909505	0	38	-1.0	-50.82	320.34	4.11	-46.71
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909506	0	34	-1.0	-50.29	297.44	2.76	-47.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004909507	0	30	-1.0	-50.34	274.00	1.79	-48.55
CCOCCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC1	REAL250004909508	0	41	-1.0	-52.87	340.90	3.00	-49.87
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004909509	0	40	-1.0	-51.14	315.31	4.04	-47.10
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909510	0	34	-1.0	-53.13	291.02	4.31	-48.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004909511	0	32	-1.0	-49.86	278.18	-0.84	-50.70
CCC(CC)N1N=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909512	0	40	-1.0	-50.86	336.46	4.27	-46.59
CC1=NOC(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004909513	0	32	-1.0	-46.25	292.14	-0.01	-46.26
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909514	0	30	-1.0	-50.89	268.05	1.80	-49.09
CC(C)OC1=CN=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909515	0	37	-1.0	-49.58	321.29	2.05	-47.53
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004909516	0	31	-1.0	-49.02	296.17	1.72	-47.30
CC1=CC(F)=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1F	REAL250004909517	0	31	-1.0	-53.83	288.01	3.77	-50.06
CCC(CC)N1C=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004909518	0	40	-1.0	-60.65	339.24	3.53	-57.12
CC(C)OC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=N1	REAL250004909519	0	37	-1.0	-52.21	326.14	1.57	-50.64
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004909520	0	34	-1.0	-52.11	311.52	-0.59	-52.70
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004909521	0	36	-1.0	-58.28	312.75	2.93	-55.35
CCCN1N=C(C)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1C	REAL250004909522	0	40	-1.0	-55.29	346.16	3.32	-51.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004909523	0	27	-1.0	-46.92	258.18	1.27	-45.65
CCCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC1	REAL250004909524	0	37	-1.0	-53.76	306.86	3.73	-50.03
CC1=CN=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909525	0	30	-1.0	-51.91	273.21	1.86	-50.05
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=C1Cl	REAL250004909526	0	31	-1.0	-49.85	292.21	4.09	-45.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004909527	0	37	-1.0	-50.00	302.96	3.81	-46.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004909528	0	35	-1.0	-52.55	294.41	3.79	-48.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004909529	0	35	-1.0	-48.60	313.52	1.39	-47.21
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004909530	0	30	-1.0	-53.01	274.56	1.79	-51.22
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004909530	1	30	-1.0	-55.05	275.17	1.40	-53.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004909531	0	35	-1.0	-47.84	298.93	3.52	-44.32
CCOC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)C	REAL250004909532	0	40	-1.0	-52.23	327.50	3.27	-48.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004909533	0	34	-1.0	-57.41	305.13	1.80	-55.61
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909534	0	31	-1.0	-55.75	282.23	2.39	-53.36
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909535	0	33	-1.0	-47.13	290.96	1.90	-45.23
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909536	0	35	-1.0	-49.18	303.36	4.10	-45.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004909537	0	31	-1.0	-52.92	293.65	4.36	-48.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)S1	REAL250004909538	0	32	-1.0	-53.81	299.63	4.23	-49.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004909539	0	28	-1.0	-46.40	279.93	3.57	-42.83
CCC1CCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004909540	0	35	-1.0	-55.26	297.61	2.66	-52.60
CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCC1	REAL250004909541	0	37	-1.0	-50.90	295.91	4.27	-46.63
CC(C)CC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC1	REAL250004909542	0	40	-1.0	-51.76	314.80	4.29	-47.47
CC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1F	REAL250004909543	0	31	-1.0	-59.88	281.65	3.68	-56.20
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909544	0	33	-1.0	-56.48	286.82	2.43	-54.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004909545	0	35	-1.0	-50.53	298.13	4.62	-45.91
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909546	0	35	-1.0	-50.34	313.33	2.60	-47.74
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=NN1CC(C)C	REAL250004909547	0	40	-1.0	-53.49	331.47	3.04	-50.45
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=C1	REAL250004909548	0	30	-1.0	-57.38	274.07	1.74	-55.64
CC1=CC=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004909549	0	31	-1.0	-52.76	281.84	2.53	-50.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CSCC(F)(F)F	REAL250004909550	0	28	-1.0	-49.00	282.60	2.36	-46.64
CCCC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)C	REAL250004909551	0	39	-1.0	-49.37	311.35	4.46	-44.91
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC(C)=C1F	REAL250004909552	0	34	-1.0	-50.05	303.76	4.32	-45.73
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909553	0	35	-1.0	-55.70	301.39	4.34	-51.36
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909554	0	31	-1.0	-50.15	289.55	4.12	-46.03
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909555	0	34	-1.0	-58.77	303.66	1.72	-57.05
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909556	0	31	-1.0	-58.10	281.81	0.80	-57.30
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004909557	0	34	-1.0	-48.65	305.74	0.65	-48.00
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004909558	0	43	-1.0	-50.78	337.23	4.87	-45.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN(C)C(=O)C1CC1	REAL250004909559	0	35	-1.0	-59.23	306.77	2.18	-57.05
CCCC(CCC)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909560	0	39	-1.0	-50.10	318.38	4.13	-45.97
CC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1Cl	REAL250004909561	0	31	-1.0	-55.15	288.04	4.04	-51.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004909562	0	40	-1.0	-48.73	306.94	4.01	-44.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004909563	0	34	-1.0	-63.05	305.09	4.32	-58.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004909564	0	27	-1.0	-52.34	264.01	2.34	-50.00
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CCOCC1	REAL250004909565	0	38	-1.0	-49.35	306.58	1.91	-47.44
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN(C)CC1=CC=CC=C1	REAL250004909566	0	39	-1.0	-50.40	329.83	2.63	-47.77
C=CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909567	0	38	-1.0	-48.89	328.53	5.37	-43.52
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1F	REAL250004909568	0	31	-1.0	-62.96	291.13	3.52	-59.44
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004909569	0	30	-1.0	-50.39	282.87	2.65	-47.74
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004909570	0	34	-1.0	-49.84	304.08	3.24	-46.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(C)(C)C	REAL250004909571	0	40	-1.0	-51.85	330.15	2.94	-48.91
CSC(C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909572	0	31	-1.0	-51.40	279.71	2.38	-49.02
CCN(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909573	0	39	-1.0	-51.85	331.79	4.76	-47.09
CC1=CN2C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)=CN=C2C=C1	REAL250004909574	0	34	-1.0	-58.47	302.57	4.23	-54.24
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C(F)F	REAL250004909575	0	31	-1.0	-55.16	289.05	1.48	-53.68
COCCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004909576	0	35	-1.0	-51.80	305.73	1.64	-50.16
CCCN1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=N1	REAL250004909577	0	33	-1.0	-53.93	299.21	0.82	-53.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004909578	0	36	-1.0	-56.08	306.06	4.46	-51.62
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909579	0	31	-1.0	-47.77	279.22	3.68	-44.09
CC(C)OC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004909580	0	37	-1.0	-55.16	326.80	1.47	-53.69
CCC(SC)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909581	0	31	-1.0	-48.02	281.05	2.47	-45.55
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC2=C1C=CS2	REAL250004909582	0	35	-1.0	-50.98	305.51	4.75	-46.23
CC(C)C1=NC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004909583	0	33	-1.0	-51.37	307.11	2.15	-49.22
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004909584	0	35	-1.0	-53.64	296.34	2.63	-51.01
CCCCN1N=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1C	REAL250004909585	0	40	-1.0	-52.72	342.41	3.58	-49.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004909586	0	29	-1.0	-48.69	277.85	-2.25	-50.94
CC1=C2NC(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)=CC2=CC=C1	REAL250004909587	0	35	-1.0	-52.75	311.27	3.36	-49.39
CCC(=O)N1CCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004909588	0	38	-1.0	-56.23	323.21	1.93	-54.30
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004909589	0	36	-1.0	-51.18	311.89	3.04	-48.14
CC1=C(C2CC2C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC=C1	REAL250004909590	0	35	-1.0	-51.10	318.84	4.68	-46.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CC1	REAL250004909591	0	43	-1.0	-50.25	332.97	4.71	-45.54
CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909592	0	31	-1.0	-48.14	289.54	4.13	-44.01
CC(CCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909593	0	40	-1.0	-50.82	336.34	5.53	-45.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004909594	0	31	-1.0	-65.31	288.07	0.97	-64.34
CCOC(=O)NCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909595	0	38	-1.0	-49.81	334.15	0.04	-49.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCCC1(C)C	REAL250004909596	0	43	-1.0	-50.84	325.74	4.45	-46.39
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CSCCS1	REAL250004909597	0	33	-1.0	-50.55	301.56	3.42	-47.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004909598	0	35	-1.0	-55.21	300.22	2.29	-52.92
CC1=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C(C)S1	REAL250004909599	0	30	-1.0	-56.64	281.48	1.29	-55.35
CCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC=N1	REAL250004909600	0	30	-1.0	-50.61	281.43	1.34	-49.27
CCCC1CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCO1	REAL250004909601	0	41	-1.0	-50.22	329.73	2.95	-47.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCC1=CSC=C1	REAL250004909602	0	34	-1.0	-50.03	312.05	4.09	-45.94
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909603	0	33	-1.0	-64.75	298.02	3.41	-61.34
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909604	0	33	-1.0	-54.94	298.02	3.41	-51.53
CCC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909605	0	36	-1.0	-54.56	319.82	4.29	-50.27
CC(=O)CCCCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909606	0	41	-1.0	-53.18	349.85	4.40	-48.78
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(F)=C1	REAL250004909607	0	33	-1.0	-55.01	301.83	3.45	-51.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004909608	0	35	-1.0	-53.46	287.77	3.41	-50.05
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909609	0	34	-1.0	-52.65	301.83	2.85	-49.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250004909610	0	30	-1.0	-66.61	284.44	2.05	-64.56
COC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004909611	0	32	-1.0	-46.98	303.24	-0.15	-47.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004909612	0	34	-1.0	-51.39	301.70	3.26	-48.13
CO[C@@H](C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909613	0	35	-1.0	-54.84	311.32	3.63	-51.21
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004909614	0	38	-1.0	-52.66	331.00	5.44	-47.22
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004909615	0	32	-1.0	-53.18	282.10	2.88	-50.30
CC(=O)N[C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909616	0	40	-1.0	-60.86	330.57	2.19	-58.67
CCC(C)CCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909617	0	42	-1.0	-49.00	340.95	4.86	-44.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN(C)C1CCSC1	REAL250004909618	0	37	-1.0	-49.13	313.86	1.32	-47.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[N@H+](C)C1CCSC1	REAL250004909618	1	38	0.0	-41.17	314.01	3.54	-37.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[N@@H+](C)C1CCSC1	REAL250004909618	1	38	0.0	-40.77	314.09	3.53	-37.24
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909619	0	34	-1.0	-50.67	309.59	3.33	-47.34
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C)=C1	REAL250004909620	0	40	-1.0	-52.14	334.67	5.27	-46.87
COCCCOCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909621	0	35	-1.0	-53.50	308.90	0.70	-52.80
CCCCCC(CC)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909622	0	42	-1.0	-50.52	339.88	4.92	-45.60
CC1=CC=C(CC(C)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909623	0	40	-1.0	-50.26	338.30	5.52	-44.74
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004909624	0	27	-1.0	-54.19	269.50	1.52	-52.67
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(=O)C(C)C1	REAL250004909625	0	36	-1.0	-49.44	300.26	2.69	-46.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004909626	0	28	-1.0	-57.44	273.08	0.82	-56.62
C=CCCOCCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909627	0	41	-1.0	-48.90	351.99	3.54	-45.36
CCC(C)N1N=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004909628	0	40	-1.0	-62.03	340.40	3.33	-58.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(F)CC1=CC=CC=C1	REAL250004909629	0	34	-1.0	-49.62	307.07	4.40	-45.22
COCCCC(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909630	0	37	-1.0	-49.27	313.00	1.72	-47.55
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=CC2=C[NH+]=CN21	REAL250004909631	0	35	0.0	-63.05	307.04	5.05	-58.00
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=CC2=CN=CN21	REAL250004909631	1	34	-1.0	-50.91	303.63	4.54	-46.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CSC1=NN=NN1C	REAL250004909632	0	30	-1.0	-46.58	292.38	0.18	-46.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1CCC2=CC=CC=C21	REAL250004909633	0	37	-1.0	-52.69	317.21	3.05	-49.64
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN(C)C1=CC=CC=C1	REAL250004909634	0	36	-1.0	-51.76	309.97	3.82	-47.94
CSC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=N1	REAL250004909635	0	31	-1.0	-51.41	295.44	2.38	-49.03
CCC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1CC	REAL250004909636	0	40	-1.0	-55.94	333.75	5.55	-50.39
CC1=CC(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC(C)=C1	REAL250004909637	0	40	-1.0	-50.37	343.38	5.70	-44.67
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909638	0	34	-1.0	-58.64	303.40	1.41	-57.23
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC(=O)N1	REAL250004909639	0	31	-1.0	-58.18	282.94	0.48	-57.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004909640	0	36	-1.0	-50.35	306.87	2.70	-47.65
CCCC(CCC)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909641	0	42	-1.0	-50.08	332.70	4.63	-45.45
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004909642	0	30	-1.0	-49.48	280.29	2.52	-46.96
CCCC(=CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)CCC	REAL250004909643	0	40	-1.0	-51.09	331.93	4.87	-46.22
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004909644	0	32	-1.0	-56.55	292.82	1.44	-55.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(=O)CC1C	REAL250004909645	0	36	-1.0	-50.96	302.66	2.65	-48.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2N=S=NC2=C1	REAL250004909646	0	29	-1.0	-51.13	280.91	1.34	-49.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004909647	0	33	-1.0	-49.11	290.17	3.34	-45.77
CSC(C)CCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909648	0	34	-1.0	-50.75	301.64	3.13	-47.62
COC1=C(C)C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004909649	0	38	-1.0	-53.38	330.29	3.89	-49.49
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(=O)N1	REAL250004909650	0	34	-1.0	-67.96	297.13	1.46	-66.50
CC1=NC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C)=N1	REAL250004909651	0	32	-1.0	-46.52	285.01	1.54	-44.98
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004909652	0	30	-1.0	-51.88	273.89	-1.09	-52.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004909653	0	31	-1.0	-64.01	287.80	2.04	-61.97
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909654	0	37	-1.0	-51.58	313.18	4.65	-46.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1CC#N	REAL250004909655	0	35	-1.0	-48.61	315.74	4.46	-44.15
C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909656	0	35	-1.0	-64.80	314.90	2.99	-61.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(CC#N)C1=CC=CC=C1	REAL250004909657	0	35	-1.0	-50.24	314.27	4.78	-45.46
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909658	0	34	-1.0	-54.68	300.80	1.98	-52.70
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=NN1C(C)C	REAL250004909659	0	37	-1.0	-53.75	319.15	2.70	-51.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004909660	0	24	-1.0	-42.97	250.97	1.77	-41.20
CC1=CC(C=CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC(C)=C1	REAL250004909661	0	38	-1.0	-53.27	331.89	5.41	-47.86
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909662	0	35	-1.0	-60.66	310.04	0.86	-59.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004909663	0	33	-1.0	-49.58	295.40	2.60	-46.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004909664	0	33	-1.0	-53.98	292.54	3.29	-50.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004909665	0	33	-1.0	-54.13	297.90	3.37	-50.76
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909666	0	36	-1.0	-56.69	313.10	3.50	-53.19
COC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1F	REAL250004909667	0	32	-1.0	-62.16	290.63	2.36	-59.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004909668	0	40	-1.0	-51.86	315.30	4.02	-47.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004909669	0	31	-1.0	-50.68	289.03	1.36	-49.32
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CN=CC(F)=C1	REAL250004909670	0	33	-1.0	-46.70	301.82	2.68	-44.02
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2CCCCC2C1	REAL250004909671	0	44	-1.0	-51.29	343.13	5.46	-45.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004909672	0	28	-1.0	-47.35	279.36	3.56	-43.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004909673	0	31	-1.0	-54.23	284.05	4.39	-49.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004909673	1	32	0.0	-66.82	287.48	4.89	-61.93
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909674	0	32	-1.0	-46.30	289.22	-1.40	-47.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCSC(C)(C)C	REAL250004909675	0	40	-1.0	-50.78	341.73	4.58	-46.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=CC=C21	REAL250004909676	0	33	-1.0	-53.31	292.92	3.29	-50.02
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004909677	0	33	-1.0	-58.42	293.47	3.43	-54.99
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)=C1CCCC1	REAL250004909678	0	35	-1.0	-53.89	292.01	3.95	-49.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004909679	0	33	-1.0	-48.55	295.45	2.61	-45.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004909680	0	33	-1.0	-52.66	294.74	2.62	-50.04
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)=CC2=N1	REAL250004909681	0	33	-1.0	-55.34	302.72	2.08	-53.26
C=C(C)C(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)OCC	REAL250004909682	0	38	-1.0	-51.86	327.41	3.35	-48.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004909683	0	38	-1.0	-52.44	328.61	5.62	-46.82
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909684	0	39	-1.0	-50.00	305.82	3.55	-46.45
CC1=C(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=NN1C	REAL250004909685	0	37	-1.0	-51.89	321.11	2.59	-49.30
COC1CCC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004909686	0	41	-1.0	-50.87	329.37	2.96	-47.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004909687	0	35	-1.0	-50.79	293.58	1.47	-49.32
CC1=C(C=CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=NN1C	REAL250004909688	0	35	-1.0	-56.21	311.79	2.40	-53.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004909689	0	33	-1.0	-57.81	300.16	3.49	-54.32
CCC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=C(F)C=C1	REAL250004909690	0	37	-1.0	-47.47	318.76	5.47	-42.00
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004909691	0	35	-1.0	-53.75	315.13	3.88	-49.87
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004909692	0	28	-1.0	-49.16	264.20	1.60	-47.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NC(N(C)C)=C1	REAL250004909693	0	35	-1.0	-53.27	306.88	2.84	-50.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004909694	0	30	-1.0	-58.07	278.20	1.77	-56.30
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004909694	1	30	-1.0	-44.83	277.20	1.99	-42.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004909695	0	29	-1.0	-47.14	271.68	-0.45	-47.59
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004909696	0	34	-1.0	-53.63	310.80	4.08	-49.55
COC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909697	0	33	-1.0	-51.79	306.71	1.85	-49.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CN=C1	REAL250004909698	0	35	-1.0	-50.27	315.80	2.44	-47.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(N(C)C)C=N1	REAL250004909699	0	35	-1.0	-59.08	303.88	1.47	-57.61
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=C1C	REAL250004909700	0	35	-1.0	-54.98	302.53	0.94	-54.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004909701	0	33	-1.0	-51.13	281.95	1.26	-49.87
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=C1	REAL250004909702	0	31	-1.0	-58.55	291.27	4.34	-54.21
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=CC([N+](=O)[O-])=C1	REAL250004909703	0	33	-1.0	-50.53	307.38	4.25	-46.28
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909704	0	37	-1.0	-50.47	322.05	5.03	-45.44
COC(=O)C1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004909705	0	31	-1.0	-49.51	282.22	2.32	-47.19
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)OC(C2CC2)=N1	REAL250004909706	0	34	-1.0	-52.27	305.34	0.50	-51.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C2COCC2=C1	REAL250004909707	0	36	-1.0	-50.10	315.14	2.88	-47.22
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909708	0	42	-1.0	-50.51	334.56	4.35	-46.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004909709	0	33	-1.0	-49.62	299.81	1.58	-48.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCOC(C)(C)C1	REAL250004909710	0	41	-1.0	-48.82	324.76	2.58	-46.24
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CO1	REAL250004909711	0	32	-1.0	-49.38	297.75	-0.60	-49.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004909712	0	34	-1.0	-49.33	285.64	-1.45	-50.78
CCC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)[NH+](CC)CC	REAL250004909713	0	42	0.0	-36.30	320.99	3.60	-32.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004909714	0	29	-1.0	-56.08	277.67	-2.25	-58.33
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004909715	0	36	-1.0	-52.50	315.28	4.10	-48.40
CCC1CC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCO1	REAL250004909716	0	41	-1.0	-48.32	325.47	2.80	-45.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004909717	0	31	-1.0	-60.41	283.86	2.16	-58.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004909718	0	40	-1.0	-47.93	297.11	4.34	-43.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004909719	0	28	-1.0	-48.98	278.53	0.31	-48.67
CC1=NSC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909720	0	27	-1.0	-46.33	258.89	1.13	-45.20
COC(=O)C1=NOC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909721	0	30	-1.0	-44.26	290.67	0.94	-43.32
CCC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NN1C	REAL250004909722	0	34	-1.0	-61.41	301.31	1.86	-59.55
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004909723	0	31	-1.0	-54.86	287.95	0.49	-54.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004909724	0	34	-1.0	-49.82	285.80	-1.74	-51.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004909725	0	31	-1.0	-54.05	288.38	1.48	-52.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004909726	0	35	-1.0	-53.54	287.39	1.23	-52.31
C#CCCCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909727	0	35	-1.0	-50.76	310.94	4.22	-46.54
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(C)CC(C)C1	REAL250004909728	0	40	-1.0	-51.83	316.46	4.14	-47.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004909729	0	37	-1.0	-51.28	303.33	3.60	-47.68
CCCN1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004909730	0	34	-1.0	-52.51	304.20	2.33	-50.18
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004909731	0	34	-1.0	-52.54	298.77	3.48	-49.06
C[C@H](C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909732	0	34	-1.0	-51.32	296.12	4.10	-47.22
C[C@@H](C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909733	0	34	-1.0	-51.38	296.09	4.09	-47.29
CCC1CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCO1	REAL250004909734	0	38	-1.0	-50.65	314.34	2.31	-48.34
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004909735	0	37	-1.0	-52.36	319.54	3.14	-49.22
CC(C)OCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909736	0	37	-1.0	-50.97	316.45	2.14	-48.83
CC1=NN(C(C)(C)C)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909737	0	40	-1.0	-54.86	339.18	3.26	-51.60
CC(C)OC1=CN=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004909738	0	36	-1.0	-50.16	321.60	-0.44	-50.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004909739	0	32	-1.0	-50.33	280.31	0.57	-49.76
C=CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC1	REAL250004909740	0	35	-1.0	-51.08	294.78	4.12	-46.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN2CCCOC2=C1	REAL250004909741	0	33	-1.0	-59.11	293.81	-0.29	-59.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004909742	0	35	-1.0	-51.16	301.50	4.64	-46.52
COC1(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC1	REAL250004909743	0	35	-1.0	-53.07	293.31	2.14	-50.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004909744	0	35	-1.0	-47.90	289.20	1.43	-46.47
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909745	0	38	-1.0	-59.30	314.87	2.78	-56.52
CC1=CSC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1Cl	REAL250004909746	0	28	-1.0	-52.62	281.54	3.02	-49.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004909747	0	38	-1.0	-53.97	322.50	5.59	-48.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004909748	0	33	-1.0	-52.66	294.74	2.62	-50.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004909749	0	25	-1.0	-49.40	264.85	2.44	-46.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004909750	0	32	-1.0	-50.20	289.74	2.40	-47.80
CCCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909751	0	37	-1.0	-64.40	323.49	3.22	-61.18
CC1=CN2C=CN=C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)C2=N1	REAL250004909752	0	33	-1.0	-69.06	301.12	2.41	-66.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004909753	0	37	-1.0	-51.60	294.68	3.45	-48.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004909754	0	25	-1.0	-50.12	264.98	2.49	-47.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCCC1=NNN=C1	REAL250004909755	0	36	-1.0	-50.96	317.36	1.00	-49.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCCC1=CNN=N1	REAL250004909755	1	36	-1.0	-55.24	317.45	1.08	-54.16
COC1CCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004909756	0	38	-1.0	-54.70	307.25	1.95	-52.75
CCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909757	0	45	-1.0	-51.85	354.23	5.08	-46.77
CCN1C=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004909758	0	34	-1.0	-53.05	303.52	2.23	-50.82
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004909759	0	34	-1.0	-53.14	301.36	2.08	-51.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC(C(N)=O)C1	REAL250004909760	0	38	-1.0	-62.62	310.54	-0.35	-62.97
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909761	0	37	-1.0	-51.52	314.81	4.71	-46.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCCC2	REAL250004909762	0	37	-1.0	-57.14	308.36	3.31	-53.83
CC(=O)[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1(C)C	REAL250004909763	0	39	-1.0	-58.49	320.73	3.43	-55.06
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909764	0	35	-1.0	-60.70	305.51	4.06	-56.64
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004909765	0	30	-1.0	-54.34	274.21	1.98	-52.36
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004909766	0	31	-1.0	-55.76	292.69	3.34	-52.42
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004909767	0	32	-1.0	-50.37	287.14	0.37	-50.00
COCCN1N=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909768	0	35	-1.0	-48.94	311.22	1.05	-47.89
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909769	0	38	-1.0	-50.12	315.76	1.78	-48.34
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004909770	0	40	-1.0	-50.75	320.39	4.40	-46.35
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909771	0	37	-1.0	-51.25	299.13	3.47	-47.78
COCCN1C=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004909772	0	35	-1.0	-59.05	315.63	0.57	-58.48
COC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NN1C	REAL250004909773	0	32	-1.0	-58.33	284.43	-1.01	-59.34
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909774	0	31	-1.0	-49.61	277.53	2.00	-47.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004909775	0	30	-1.0	-43.20	286.21	2.84	-40.36
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004909776	0	35	-1.0	-54.13	287.77	3.79	-50.34
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004909777	0	30	-1.0	-48.36	275.36	0.33	-48.03
CCCCN1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C)=N1	REAL250004909778	0	40	-1.0	-53.69	343.84	3.65	-50.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NN1C	REAL250004909779	0	34	-1.0	-53.81	300.74	3.39	-50.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004909780	0	32	-1.0	-53.32	281.26	0.48	-52.84
COC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCCC1	REAL250004909781	0	38	-1.0	-49.57	295.44	3.92	-45.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004909782	0	37	-1.0	-52.10	297.87	3.47	-48.63
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909783	0	38	-1.0	-54.94	307.77	2.99	-51.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004909784	0	30	-1.0	-54.49	278.66	0.83	-53.66
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)OC(CC2CC2)=N1	REAL250004909785	0	37	-1.0	-51.39	326.98	1.23	-50.16
CCOC1CC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004909786	0	38	-1.0	-49.55	322.37	2.60	-46.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NNC2=C1CCCCC2	REAL250004909787	0	38	-1.0	-60.24	312.14	2.12	-58.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2CCCCCC2=NN1	REAL250004909787	1	38	-1.0	-50.38	312.15	2.11	-48.27
CCC[N@@H+]1CCCCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909788	0	43	0.0	-40.07	327.80	4.04	-36.03
CCC[N@H+]1CCCCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909788	1	43	0.0	-39.29	336.01	4.29	-35.00
CCCN1CCCCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909788	1	42	-1.0	-53.24	330.65	1.88	-51.36
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004909789	0	32	-1.0	-52.28	279.13	-1.30	-53.58
C=CCC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909790	0	38	-1.0	-50.75	325.59	5.92	-44.83
COC1=NC=C(C=CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004909791	0	34	-1.0	-50.56	311.00	-1.18	-51.74
COCC1=CC=CC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909792	0	38	-1.0	-51.27	334.23	3.30	-47.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004909793	0	34	-1.0	-48.07	300.83	1.93	-46.14
CCC1=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CO1	REAL250004909794	0	30	-1.0	-54.67	277.50	-1.07	-55.74
CCOC1=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CO1	REAL250004909795	0	31	-1.0	-52.84	288.82	-2.67	-55.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCCS1(=O)=O	REAL250004909796	0	34	-1.0	-66.33	299.49	-0.07	-66.40
C[C@H](OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909797	0	38	-1.0	-54.62	333.86	4.56	-50.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004909798	0	35	-1.0	-56.02	311.43	2.15	-53.87
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC(Cl)=N1	REAL250004909799	0	30	-1.0	-46.95	290.43	2.25	-44.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004909800	0	35	-1.0	-51.88	291.35	3.73	-48.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004909801	0	29	-1.0	-59.40	280.03	3.24	-56.16
CCCCCC[N@H+](C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909802	0	45	0.0	-39.74	358.47	5.05	-34.69
CCCCCC[N@@H+](C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909802	1	45	0.0	-39.70	358.46	5.05	-34.65
CCCCCCN(C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909802	1	44	-1.0	-49.19	356.75	2.78	-46.41
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909803	0	38	-1.0	-61.76	318.51	2.97	-58.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004909804	0	37	-1.0	-50.33	302.64	3.80	-46.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=N1	REAL250004909805	0	35	-1.0	-54.12	317.27	2.58	-51.54
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=C1	REAL250004909806	0	34	-1.0	-51.38	296.07	4.11	-47.27
CCOC1=CN=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004909807	0	33	-1.0	-49.82	301.47	-1.36	-51.18
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004909808	0	29	-1.0	-44.88	292.97	3.80	-41.08
CCC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CN(C)C1=O	REAL250004909809	0	37	-1.0	-48.46	323.85	3.21	-45.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC1(Cl)Cl	REAL250004909810	0	28	-1.0	-48.92	281.54	3.14	-45.78
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909811	0	33	-1.0	-58.71	295.73	2.37	-56.34
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004909812	0	37	-1.0	-58.14	315.37	3.57	-54.57
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909813	0	32	-1.0	-50.42	291.22	3.84	-46.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004909814	0	34	-1.0	-47.88	292.44	3.27	-44.61
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1C#N	REAL250004909815	0	32	-1.0	-52.32	296.74	3.88	-48.44
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004909816	0	32	-1.0	-62.99	294.77	0.79	-62.20
CCOCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004909817	0	35	-1.0	-54.82	302.08	2.80	-52.02
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004909818	0	35	-1.0	-55.41	297.09	2.48	-52.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004909819	0	29	-1.0	-51.78	278.90	2.35	-49.43
CCC1CCCCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909820	0	40	-1.0	-50.94	315.65	4.30	-46.64
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004909821	0	35	-1.0	-53.23	313.49	5.02	-48.21
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909822	0	39	-1.0	-52.20	311.25	3.53	-48.67
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCCC1	REAL250004909823	0	37	-1.0	-48.18	305.10	3.63	-44.55
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004909824	0	41	0.0	-56.96	323.08	4.07	-52.89
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004909825	0	28	-1.0	-50.34	262.29	2.27	-48.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004909826	0	28	-1.0	-46.44	286.44	3.31	-43.13
CC1=NC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C2CC2)=N1	REAL250004909827	0	36	-1.0	-48.50	315.75	3.21	-45.29
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909828	0	31	-1.0	-50.61	286.66	4.04	-46.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004909829	0	35	-1.0	-50.47	284.57	1.46	-49.01
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004909830	0	30	-1.0	-54.86	285.06	1.31	-53.55
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC2=NN(C)C=C21	REAL250004909831	0	38	-1.0	-52.87	319.20	3.20	-49.67
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C(C#N)O1	REAL250004909832	0	29	-1.0	-44.38	278.23	2.20	-42.18
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004909833	0	34	-1.0	-50.83	295.29	3.39	-47.44
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004909834	0	41	-1.0	-49.57	333.97	2.94	-46.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004909835	0	38	-1.0	-55.77	322.52	5.58	-50.19
COC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CN(C)N=C1	REAL250004909836	0	35	-1.0	-56.97	314.94	1.37	-55.60
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=C1C	REAL250004909837	0	36	-1.0	-50.15	315.41	4.16	-45.99
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NN1CC(F)F	REAL250004909838	0	31	-1.0	-45.15	290.68	2.26	-42.89
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004909839	0	31	-1.0	-45.64	275.18	2.63	-43.01
CC1=NC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C(C)S1	REAL250004909840	0	33	-1.0	-54.36	304.64	1.94	-52.42
CC1=CSC(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004909841	0	33	-1.0	-50.11	307.15	2.10	-48.01
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)[NH+](C)C	REAL250004909842	0	39	0.0	-38.77	299.80	3.19	-35.58
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)N(C)C	REAL250004909842	1	38	-1.0	-47.81	303.30	1.50	-46.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004909843	0	32	-1.0	-48.21	293.00	1.61	-46.60
CC(C)C(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CN=C1	REAL250004909844	0	39	-1.0	-52.01	325.61	4.07	-47.94
CCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=CO1	REAL250004909845	0	31	-1.0	-53.69	279.01	2.43	-51.26
CC1C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1C1=CC=CC=C1	REAL250004909846	0	38	-1.0	-51.83	327.55	5.50	-46.33
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)(F)F	REAL250004909847	0	33	-1.0	-41.78	287.30	2.64	-39.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(CC(F)F)C=C1	REAL250004909848	0	31	-1.0	-62.30	293.86	1.82	-60.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004909849	0	34	-1.0	-54.48	304.11	0.23	-54.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004909850	0	35	-1.0	-51.24	290.01	1.45	-49.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004909851	0	32	-1.0	-51.00	289.53	0.75	-50.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=C2	REAL250004909852	0	38	-1.0	-49.62	320.60	2.91	-46.71
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004909853	0	35	-1.0	-50.27	313.50	5.01	-45.26
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=CN1C	REAL250004909854	0	32	-1.0	-59.76	281.95	2.98	-56.78
CC1=NC2=CC(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)=CC=C2O1	REAL250004909855	0	33	-1.0	-55.96	300.36	0.67	-55.29
CC1=NC2=C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)C=CC=C2O1	REAL250004909856	0	33	-1.0	-66.29	299.98	0.85	-65.44
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCOCC1	REAL250004909857	0	41	-1.0	-50.22	318.90	2.17	-48.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004909858	0	35	-1.0	-50.28	288.97	1.25	-49.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CCCC(C2)C1	REAL250004909859	0	41	-1.0	-52.40	315.80	4.52	-47.88
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NS1	REAL250004909860	0	27	-1.0	-55.19	263.73	1.15	-54.04
CC(C)C1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=CO1	REAL250004909861	0	34	-1.0	-54.40	299.01	3.06	-51.34
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909862	0	33	-1.0	-51.80	294.70	2.63	-49.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004909863	0	27	-1.0	-45.92	268.62	1.63	-44.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(N(C)C)=C1	REAL250004909864	0	36	-1.0	-57.08	308.27	3.39	-53.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004909865	0	31	-1.0	-55.09	287.50	-0.27	-55.36
CSC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC1	REAL250004909866	0	32	-1.0	-49.80	287.65	3.01	-46.79
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004909867	0	30	-1.0	-48.45	284.94	1.56	-46.89
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004909868	0	34	-1.0	-50.10	304.06	3.68	-46.42
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004909869	0	34	-1.0	-60.57	304.80	2.86	-57.71
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CN21	REAL250004909870	0	35	-1.0	-45.92	303.76	3.40	-42.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004909871	0	31	-1.0	-49.78	287.69	0.96	-48.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(F)CC1CCCCC1	REAL250004909872	0	40	-1.0	-48.60	327.45	4.58	-44.02
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1C	REAL250004909873	0	36	-1.0	-46.91	300.73	2.74	-44.17
COC1CCCC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004909874	0	41	-1.0	-48.50	331.46	2.82	-45.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004909875	0	32	-1.0	-50.51	290.77	4.21	-46.30
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004909876	0	33	-1.0	-51.57	284.48	0.93	-50.64
CC(C)CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909877	0	40	-1.0	-54.17	330.85	5.54	-48.63
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=N1	REAL250004909878	0	30	-1.0	-50.76	273.56	1.83	-48.93
CCOC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909879	0	37	-1.0	-59.25	325.25	2.33	-56.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004909880	0	30	-1.0	-46.39	269.21	1.99	-44.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004909881	0	36	-1.0	-54.87	316.32	1.14	-53.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1CCC(C)CC1	REAL250004909882	0	41	-1.0	-54.28	334.39	4.17	-50.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004909883	0	29	-1.0	-51.67	279.55	0.78	-50.89
COC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCC1	REAL250004909884	0	35	-1.0	-51.08	288.77	1.41	-49.67
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004909885	0	33	-1.0	-58.51	297.85	3.82	-54.69
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909886	0	34	-1.0	-63.77	301.59	2.13	-61.64
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC(=O)C1=CN(C)N=C1	REAL250004909887	0	36	-1.0	-52.52	325.80	2.07	-50.45
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909888	0	37	-1.0	-51.99	309.37	2.61	-49.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004909889	0	35	-1.0	-53.18	313.71	0.36	-52.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC(=O)OC(C)(C)C	REAL250004909890	0	39	-1.0	-47.61	329.53	3.42	-44.19
COC1=CN=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004909891	0	30	-1.0	-49.76	279.66	-2.29	-52.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004909892	0	25	-1.0	-52.10	254.20	1.45	-50.65
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(Cl)=C1	REAL250004909893	0	31	-1.0	-54.24	290.71	4.14	-50.10
COC1=CC=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=C1	REAL250004909894	0	34	-1.0	-55.80	302.19	1.23	-54.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004909895	0	40	0.0	-68.83	335.19	4.90	-63.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004909896	0	31	-1.0	-47.87	288.55	0.50	-47.37
CCOC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCC1	REAL250004909897	0	38	-1.0	-51.81	310.54	2.38	-49.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(CC(N)=O)OC=C1	REAL250004909898	0	32	-1.0	-60.07	295.30	-1.51	-61.58
CC[C@H](C)[C@H](NC(C)=O)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909899	0	40	-1.0	-46.99	329.77	1.68	-45.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004909900	0	32	-1.0	-57.34	284.61	2.82	-54.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2CCOCC2=CO1	REAL250004909901	0	33	-1.0	-56.06	291.16	0.92	-55.14
CCC1OCCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909902	0	35	-1.0	-48.45	295.44	1.45	-47.00
CC1=CN=C(COCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004909903	0	34	-1.0	-57.97	311.06	-0.61	-58.58
COCC1=NC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004909904	0	31	-1.0	-51.85	298.54	-0.19	-52.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004909905	0	32	-1.0	-51.23	283.49	0.95	-50.28
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=C(C(C)C)O1	REAL250004909906	0	36	-1.0	-55.21	316.33	0.29	-54.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004909907	0	42	-1.0	-49.03	338.88	4.61	-44.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004909908	0	40	-1.0	-51.11	330.48	2.53	-48.58
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CS1	REAL250004909909	0	28	-1.0	-54.26	269.80	2.67	-51.59
CC(C)OC1=NC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909910	0	37	-1.0	-59.48	323.79	2.64	-56.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC2CCCCC21	REAL250004909911	0	44	-1.0	-51.95	338.44	5.37	-46.58
CC1=COC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1C	REAL250004909912	0	31	-1.0	-54.67	277.29	2.19	-52.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004909913	0	35	-1.0	-52.78	307.09	4.94	-47.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C1CCC1)C1CCC1	REAL250004909914	0	41	-1.0	-51.71	328.84	5.13	-46.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004909915	0	25	-1.0	-52.27	261.68	2.41	-49.86
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C(C(C)C)O1	REAL250004909916	0	37	-1.0	-53.32	321.70	3.89	-49.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=COC2=CC=CC=C12	REAL250004909917	0	34	-1.0	-54.21	307.09	3.94	-50.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COCC1=CC=NN1C	REAL250004909918	0	35	-1.0	-55.51	314.48	1.54	-53.97
COCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC1	REAL250004909919	0	35	-1.0	-54.43	295.78	1.99	-52.44
CC1=NC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909920	0	30	-1.0	-45.83	284.90	2.22	-43.61
CCCC1=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CO1	REAL250004909921	0	33	-1.0	-54.13	299.01	-0.32	-54.45
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004909922	0	34	-1.0	-54.24	309.12	0.46	-53.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004909923	0	32	0.0	-59.04	287.22	4.88	-54.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004909923	1	31	-1.0	-49.23	283.79	4.38	-44.85
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909924	0	31	-1.0	-55.84	283.07	2.33	-53.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004909925	0	32	-1.0	-51.58	287.95	1.50	-50.08
COC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCOCC1	REAL250004909926	0	36	-1.0	-47.09	291.36	-0.47	-47.56
COCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC=N1	REAL250004909927	0	31	-1.0	-53.18	293.60	-0.33	-53.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2C=CCCC2=C1	REAL250004909928	0	36	-1.0	-55.97	311.90	5.38	-50.59
CC(C)C1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)OC=C1	REAL250004909929	0	34	-1.0	-55.73	298.01	2.87	-52.86
CSCC(C)(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909930	0	34	-1.0	-48.22	299.37	2.84	-45.38
COCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909931	0	35	-1.0	-57.55	313.00	0.30	-57.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004909932	0	28	-1.0	-54.02	276.64	1.01	-53.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2S1	REAL250004909933	0	30	-1.0	-50.47	289.75	2.56	-47.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1(C)CCOCC1	REAL250004909934	0	39	-1.0	-52.68	316.77	2.25	-50.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004909935	0	35	-1.0	-55.63	298.72	3.31	-52.32
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NC=C1C(N)=O	REAL250004909936	0	34	-1.0	-55.25	303.61	-1.45	-56.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004909937	0	35	-1.0	-51.47	288.05	3.35	-48.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2OC(C)CC2=CC=C1	REAL250004909938	0	36	-1.0	-63.95	312.73	4.44	-59.51
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C(C)C)=N1	REAL250004909939	0	39	-1.0	-52.90	332.74	3.63	-49.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004909940	0	34	-1.0	-54.25	309.07	1.62	-52.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN=C2S1	REAL250004909941	0	30	-1.0	-54.70	289.76	2.43	-52.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004909942	0	33	-1.0	-53.65	297.78	3.48	-50.17
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C2=C1CCC2	REAL250004909943	0	38	-1.0	-57.68	319.67	5.48	-52.20
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=CS1	REAL250004909944	0	28	-1.0	-52.54	264.91	2.58	-49.96
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NN1C(C)C	REAL250004909945	0	37	-1.0	-62.33	322.16	2.68	-59.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004909946	0	33	-1.0	-50.92	297.42	0.55	-50.37
CCC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909947	0	33	-1.0	-43.65	289.94	3.48	-40.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004909948	0	35	-1.0	-49.92	290.81	3.88	-46.04
CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909949	0	34	-1.0	-54.11	305.99	4.29	-49.82
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004909950	0	36	-1.0	-49.40	316.85	3.24	-46.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004909951	0	32	-1.0	-47.36	290.20	2.39	-44.97
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)OC(C(C)C)=N1	REAL250004909952	0	36	-1.0	-51.71	316.20	0.28	-51.43
CC(C)CC(CC(C)C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909953	0	45	-1.0	-52.21	343.76	4.58	-47.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004909954	0	36	-1.0	-57.91	316.47	3.65	-54.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004909955	0	37	-1.0	-52.10	298.23	3.49	-48.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC12CCSCC2	REAL250004909956	0	36	-1.0	-48.99	305.33	4.11	-44.88
CC(C)C1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC=N1	REAL250004909957	0	33	-1.0	-51.33	301.24	1.96	-49.37
CC1=NC2=CC=NN2C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909958	0	33	-1.0	-47.76	295.25	3.19	-44.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004909959	0	25	-1.0	-48.29	255.37	1.44	-46.85
CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=N1	REAL250004909960	0	32	-1.0	-53.08	299.19	0.12	-52.96
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909961	0	37	-1.0	-51.88	311.38	4.12	-47.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004909962	0	35	-1.0	-53.69	303.10	0.04	-53.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(C)C(C)C1	REAL250004909963	0	40	-1.0	-51.33	319.36	4.24	-47.09
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909964	0	33	-1.0	-51.90	286.63	1.20	-50.70
COC1COCCC1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909965	0	39	-1.0	-50.04	320.55	0.85	-49.19
CCCC1CCCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909966	0	40	-1.0	-52.40	323.57	4.59	-47.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004909967	0	28	-1.0	-50.39	274.94	1.02	-49.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004909968	0	35	-1.0	-52.19	302.54	2.62	-49.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCC(=O)C(C)(C)C	REAL250004909969	0	41	-1.0	-57.61	342.73	3.89	-53.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004909970	0	26	-1.0	-49.37	268.58	2.40	-46.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCC2	REAL250004909971	0	38	-1.0	-56.49	313.72	5.42	-51.07
COC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909972	0	38	-1.0	-51.96	333.07	4.41	-47.55
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)CCC2	REAL250004909973	0	34	-1.0	-71.18	301.47	3.88	-67.30
CCC1CCCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909974	0	37	-1.0	-52.21	298.34	3.65	-48.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004909975	0	33	-1.0	-50.81	288.86	1.27	-49.54
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004909976	0	32	-1.0	-63.58	284.48	1.50	-62.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004909977	0	37	-1.0	-53.05	295.41	3.46	-49.59
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C(C#N)N1	REAL250004909978	0	30	-1.0	-49.72	282.27	1.61	-48.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004909979	0	32	-1.0	-56.76	284.92	1.49	-55.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004909980	0	33	-1.0	-56.87	282.62	2.39	-54.48
CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)(C)C	REAL250004909981	0	40	-1.0	-47.06	323.78	1.61	-45.45
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC1	REAL250004909982	0	31	-1.0	-47.43	280.63	2.97	-44.46
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004909983	0	34	-1.0	-54.79	303.38	2.07	-52.72
CCN1N=C(C)C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1C	REAL250004909984	0	40	-1.0	-54.37	341.84	3.19	-51.18
CC1=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=NN1C	REAL250004909985	0	34	-1.0	-53.12	300.31	1.81	-51.31
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909986	0	31	-1.0	-49.10	289.49	2.12	-46.98
CC1=CC(C=CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=C1F	REAL250004909987	0	35	-1.0	-50.05	315.76	4.80	-45.25
COC1CCCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004909988	0	38	-1.0	-50.00	307.24	1.95	-48.05
CCN1N=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004909989	0	30	-1.0	-52.60	277.35	-0.14	-52.74
CNC(=O)NCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909990	0	33	-1.0	-56.84	294.82	-2.44	-59.28
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C2CC2)=NO1	REAL250004909991	0	34	-1.0	-51.05	309.42	3.35	-47.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004909992	0	31	-1.0	-59.91	288.74	0.39	-59.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004909993	0	36	-1.0	-63.86	315.40	3.12	-60.74
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)(F)F	REAL250004909994	0	30	-1.0	-55.21	267.26	2.01	-53.20
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909995	0	30	-1.0	-45.65	272.54	0.61	-45.04
CC1=NC(C(C)C)=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909996	0	39	-1.0	-50.87	328.15	3.62	-47.25
CC1=NC(C2CC2)=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004909997	0	37	-1.0	-50.89	317.78	3.83	-47.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004909998	0	34	-1.0	-63.05	305.09	4.32	-58.73
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004909999	0	33	-1.0	-53.00	295.93	0.42	-52.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCN1C=NC=CC1=O	REAL250004910000	0	33	-1.0	-54.24	299.35	2.38	-51.86
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CS1	REAL250004910001	0	30	-1.0	-60.11	291.68	2.49	-57.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004910002	0	32	-1.0	-50.80	280.61	3.23	-47.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004910003	0	38	-1.0	-51.88	297.48	3.96	-47.92
CC1=CC2=C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)C=NN2C=C1	REAL250004910004	0	34	-1.0	-61.60	304.96	3.31	-58.29
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=CN1C(C)C	REAL250004910005	0	38	-1.0	-59.17	322.07	4.37	-54.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(F)=CC1CCCCC1	REAL250004910006	0	38	-1.0	-48.85	321.11	4.53	-44.32
CC1=CSC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910007	0	28	-1.0	-53.04	269.60	2.60	-50.44
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CNC2=CN=CC=C12	REAL250004910008	0	34	-1.0	-54.45	305.81	1.87	-52.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004910009	0	27	-1.0	-56.72	265.18	1.57	-55.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004910010	0	31	-1.0	-57.07	283.82	-0.24	-57.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004910011	0	25	-1.0	-57.09	253.07	1.98	-55.11
COCC(C)C(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910012	0	37	-1.0	-50.45	306.46	1.51	-48.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2OCCCN2N=C1	REAL250004910013	0	33	-1.0	-61.12	292.83	0.22	-60.90
COC(C)(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CC1	REAL250004910014	0	35	-1.0	-49.49	291.28	2.40	-47.09
COC1CCCCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910015	0	38	-1.0	-55.03	305.84	2.81	-52.22
CC1=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C(C)O1	REAL250004910016	0	30	-1.0	-55.41	274.03	-1.07	-56.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1Cl	REAL250004910017	0	28	-1.0	-49.87	275.72	3.53	-46.34
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCN1N=CN(C)C1=O	REAL250004910018	0	34	-1.0	-59.99	308.82	2.55	-57.44
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004910019	0	32	-1.0	-54.52	290.53	1.58	-52.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004910020	0	30	-1.0	-51.23	281.08	1.54	-49.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004910021	0	30	-1.0	-48.47	285.32	1.62	-46.85
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=N1	REAL250004910022	0	33	-1.0	-54.37	296.51	0.58	-53.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004910023	0	37	-1.0	-47.53	296.05	3.64	-43.89
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004910024	0	35	-1.0	-58.63	299.65	1.90	-56.73
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004910025	0	33	-1.0	-51.56	295.36	-0.32	-51.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004910026	0	29	-1.0	-52.72	284.32	1.79	-50.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004910027	0	31	-1.0	-53.08	283.47	-0.18	-53.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004910028	0	34	-1.0	-50.01	285.87	3.13	-46.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004910029	0	28	-1.0	-54.00	273.59	1.39	-52.61
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004910030	0	34	-1.0	-49.18	312.67	4.27	-44.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004910031	0	35	-1.0	-54.74	296.94	0.21	-54.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004910032	0	32	-1.0	-47.97	281.11	2.88	-45.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004910033	0	30	-1.0	-58.23	275.42	-1.40	-59.63
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910034	0	33	-1.0	-53.92	304.34	4.65	-49.27
COCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCOCC1	REAL250004910035	0	39	-1.0	-51.53	316.84	0.66	-50.87
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=C1	REAL250004910036	0	36	-1.0	-56.13	313.03	2.97	-53.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CC1	REAL250004910037	0	36	-1.0	-63.38	315.16	5.06	-58.32
CCOC(=O)C(C)(C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910038	0	39	-1.0	-45.63	327.88	3.33	-42.30
CC(C)C1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=CS1	REAL250004910039	0	33	-1.0	-56.89	300.31	1.92	-54.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004910040	0	31	-1.0	-63.88	289.69	1.16	-62.72
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910041	0	37	-1.0	-50.35	316.98	4.87	-45.48
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910042	0	30	-1.0	-48.15	285.01	1.75	-46.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004910043	0	31	-1.0	-49.88	285.02	2.49	-47.39
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004910044	0	31	-1.0	-50.85	289.30	1.70	-49.15
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N1	REAL250004910045	0	32	-1.0	-48.30	300.35	1.14	-47.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004910046	0	33	-1.0	-65.65	299.88	3.60	-62.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004910047	0	35	-1.0	-56.32	310.85	2.82	-53.50
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004910048	0	36	-1.0	-50.96	316.87	0.45	-50.51
CC1=CC=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004910049	0	33	-1.0	-51.15	295.61	2.40	-48.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC(C(F)(F)F)(C1)C2	REAL250004910050	0	32	-1.0	-46.56	297.29	3.48	-43.08
COCCC(C)(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910051	0	37	-1.0	-52.97	307.49	1.36	-51.61
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910052	0	34	-1.0	-58.21	302.53	1.10	-57.11
CCCC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CC=N1	REAL250004910053	0	39	-1.0	-49.91	326.94	4.34	-45.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)CC2	REAL250004910054	0	38	-1.0	-48.36	307.90	4.00	-44.36
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004910055	0	29	-1.0	-48.01	259.34	-0.10	-48.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2=C(C1)N(C)N=N2	REAL250004910056	0	37	-1.0	-48.21	315.31	1.66	-46.55
CCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=CN1C	REAL250004910057	0	35	-1.0	-60.49	303.41	3.69	-56.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004910058	0	28	-1.0	-51.69	276.43	1.52	-50.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL250004910059	0	38	-1.0	-47.42	328.63	2.95	-44.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004910060	0	34	-1.0	-48.58	292.44	3.16	-45.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004910061	0	37	-1.0	-49.43	297.01	3.61	-45.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004910062	0	34	-1.0	-53.48	308.52	2.11	-51.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004910063	0	34	-1.0	-54.37	304.51	3.44	-50.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1(C(F)(F)F)CC1	REAL250004910064	0	31	-1.0	-48.62	284.51	2.87	-45.75
CCOC1CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004910065	0	35	-1.0	-53.47	301.21	1.81	-51.66
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004910066	0	34	-1.0	-54.48	308.48	2.08	-52.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004910067	0	35	-1.0	-57.80	312.60	4.98	-52.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004910068	0	35	-1.0	-53.20	311.53	2.75	-50.45
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004910069	0	34	-1.0	-51.52	301.96	3.16	-48.36
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004910070	0	35	-1.0	-49.31	296.08	-0.16	-49.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004910071	0	33	-1.0	-47.36	293.94	3.27	-44.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004910072	0	38	-1.0	-52.53	319.09	3.56	-48.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004910073	0	36	-1.0	-50.31	296.93	1.78	-48.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004910074	0	38	-1.0	-50.57	303.73	4.43	-46.14
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C2CC2)=N1	REAL250004910075	0	37	-1.0	-53.05	320.37	4.09	-48.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004910076	0	38	-1.0	-53.78	308.47	4.15	-49.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004910077	0	35	-1.0	-53.43	293.39	3.80	-49.63
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=N1	REAL250004910078	0	29	-1.0	-55.34	269.31	0.60	-54.74
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004910079	0	33	-1.0	-55.40	277.21	1.04	-54.36
CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910080	0	37	-1.0	-51.36	320.30	2.59	-48.77
CC(C)CCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910081	0	39	-1.0	-49.04	322.72	4.21	-44.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004910082	0	35	-1.0	-50.55	286.80	1.51	-49.04
COCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCC1	REAL250004910083	0	38	-1.0	-54.42	313.23	2.56	-51.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004910084	0	34	-1.0	-53.56	287.99	2.53	-51.03
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NC=C1C#N	REAL250004910085	0	31	-1.0	-49.23	292.87	2.00	-47.23
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910086	0	33	-1.0	-48.00	286.00	3.43	-44.57
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910087	0	37	-1.0	-53.39	304.85	2.60	-50.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004910088	0	40	-1.0	-52.49	319.19	4.10	-48.39
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004910089	0	33	-1.0	-52.89	298.10	3.38	-49.51
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=C(Cl)S1	REAL250004910090	0	27	-1.0	-51.92	276.61	1.08	-50.84
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910091	0	31	-1.0	-61.15	279.10	1.30	-59.85
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CN(C)N=C1	REAL250004910092	0	37	-1.0	-50.79	319.50	2.66	-48.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004910093	0	35	-1.0	-52.79	307.09	4.95	-47.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004910094	0	35	-1.0	-56.47	310.85	4.93	-51.54
CC1=CC=CC2=C1OC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C2	REAL250004910095	0	36	-1.0	-55.91	314.99	4.37	-51.54
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004910096	0	27	-1.0	-46.80	268.52	1.71	-45.09
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910097	0	42	-1.0	-49.94	333.91	5.20	-44.74
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910098	0	39	-1.0	-50.80	314.02	3.84	-46.96
CC(=O)C1=NC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004910099	0	29	-1.0	-47.51	287.75	0.78	-46.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004910100	0	36	-1.0	-46.61	297.19	2.53	-44.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004910101	0	35	-1.0	-61.79	302.45	2.29	-59.50
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N(C)N=C1	REAL250004910102	0	31	-1.0	-49.41	274.09	1.80	-47.61
COCC(C)(C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910103	0	37	-1.0	-48.19	303.95	1.60	-46.59
CCCCCCOC(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910104	0	43	-1.0	-52.61	359.95	4.66	-47.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004910105	0	34	-1.0	-53.98	286.09	3.16	-50.82
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004910106	0	33	-1.0	-58.14	294.90	2.51	-55.63
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=C1C	REAL250004910107	0	33	-1.0	-58.80	291.98	2.28	-56.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004910108	0	32	-1.0	-55.97	293.77	1.47	-54.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004910109	0	38	-1.0	-53.70	321.22	5.42	-48.28
CC1=C(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC=N1	REAL250004910110	0	33	-1.0	-48.62	304.09	2.11	-46.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2O1	REAL250004910111	0	36	-1.0	-56.00	311.59	4.48	-51.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004910112	0	31	-1.0	-48.31	280.20	2.83	-45.48
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910113	0	34	-1.0	-56.33	305.42	1.70	-54.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1CCCC2	REAL250004910114	0	38	-1.0	-64.45	320.56	2.99	-61.46
C=CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCC1	REAL250004910115	0	38	-1.0	-50.95	310.01	4.84	-46.11
COC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=NN1C	REAL250004910116	0	32	-1.0	-55.41	293.61	-0.01	-55.42
COC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004910117	0	37	-1.0	-56.96	316.71	3.12	-53.84
CCCN1CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1=O	REAL250004910118	0	38	-1.0	-46.89	325.07	2.23	-44.66
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004910119	0	33	-1.0	-51.72	277.68	3.35	-48.37
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004910120	0	33	-1.0	-46.88	307.50	1.82	-45.06
CC1=CC(Cl)=NC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910121	0	30	-1.0	-45.64	284.90	2.26	-43.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CCC1	REAL250004910122	0	38	-1.0	-56.28	326.76	3.34	-52.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004910123	0	38	-1.0	-51.45	328.40	5.67	-45.78
CCCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=CN1	REAL250004910124	0	35	-1.0	-59.28	304.25	2.83	-56.45
COC(CC(C)C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910125	0	37	-1.0	-51.69	311.89	2.70	-48.99
COCCN1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=N1	REAL250004910126	0	34	-1.0	-52.45	311.39	-0.88	-53.33
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004910127	0	30	-1.0	-53.61	281.45	2.93	-50.68
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(=O)OC(C)(C)C	REAL250004910128	0	39	-1.0	-55.53	326.41	4.00	-51.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004910129	0	35	-1.0	-50.66	288.29	3.79	-46.87
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL250004910130	0	39	-1.0	-55.97	329.13	3.39	-52.58
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910131	0	31	-1.0	-50.74	277.96	3.65	-47.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004910132	0	31	-1.0	-62.33	282.41	2.63	-59.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004910133	0	28	-1.0	-49.37	260.83	2.16	-47.21
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004910134	0	36	-1.0	-52.30	315.44	3.84	-48.46
COC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910135	0	33	-1.0	-59.30	307.79	1.76	-57.54
CC1=C(Cl)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NN1C	REAL250004910136	0	31	-1.0	-60.52	294.73	1.62	-58.90
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004910137	0	35	-1.0	-46.76	297.72	1.10	-45.66
CCN1CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC1=O	REAL250004910138	0	38	-1.0	-46.55	319.11	2.10	-44.45
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)N1C=CC=N1	REAL250004910139	0	34	-1.0	-48.92	296.12	2.00	-46.92
CC1=C2OC=C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)C2=CC=C1	REAL250004910140	0	34	-1.0	-57.77	306.32	3.89	-53.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004910141	0	37	-1.0	-49.66	291.00	3.46	-46.20
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=N1	REAL250004910142	0	34	-1.0	-53.45	312.03	1.37	-52.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004910143	0	32	-1.0	-55.19	293.76	1.49	-53.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004910144	0	34	-1.0	-49.92	287.69	3.23	-46.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004910145	0	28	-1.0	-46.37	270.31	2.56	-43.81
C=CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCOCC1	REAL250004910146	0	39	-1.0	-48.33	313.20	2.88	-45.45
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910147	0	31	-1.0	-50.85	286.93	-0.02	-50.87
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004910148	0	38	-1.0	-51.16	310.77	4.20	-46.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004910149	0	35	-1.0	-51.25	294.74	3.73	-47.52
COC1=CC=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910150	0	31	-1.0	-58.07	282.37	0.43	-57.64
CCN1C=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004910151	0	31	-1.0	-61.29	281.96	1.51	-59.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004910152	0	35	-1.0	-51.71	298.75	3.89	-47.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004910153	0	36	-1.0	-61.96	307.74	4.17	-57.79
COCC1(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004910154	0	35	-1.0	-51.84	301.95	1.79	-50.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=NC(C2CC2)=NN1C	REAL250004910155	0	37	-1.0	-54.75	327.74	3.02	-51.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004910156	0	36	-1.0	-47.90	309.13	3.22	-44.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004910157	0	31	-1.0	-51.32	289.09	3.06	-48.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004910158	0	34	-1.0	-57.18	306.92	3.38	-53.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2CC(C)CCN2N=C1	REAL250004910159	0	38	-1.0	-55.26	321.02	2.91	-52.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC2=CC=C(F)C=C12	REAL250004910160	0	31	-1.0	-57.37	291.31	3.30	-54.07
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910161	0	37	-1.0	-49.65	307.88	3.80	-45.85
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004910162	0	35	-1.0	-50.64	311.58	2.37	-48.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004910163	0	41	-1.0	-54.59	326.64	4.86	-49.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004910164	0	33	-1.0	-60.22	293.36	-0.11	-60.33
CC(C)=CCCC(C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910165	0	43	-1.0	-48.74	349.29	5.36	-43.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004910166	0	31	-1.0	-59.36	281.21	1.34	-58.02
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004910167	0	33	-1.0	-58.52	293.30	3.39	-55.13
C=CCN1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=N1	REAL250004910168	0	31	-1.0	-54.21	290.51	0.61	-53.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004910169	0	34	-1.0	-54.17	301.61	1.18	-52.99
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004910170	0	40	-1.0	-51.94	329.06	4.54	-47.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCC2=CC=CC=C21	REAL250004910171	0	38	-1.0	-53.35	318.69	5.36	-47.99
COC(=O)C12CC(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)(C1)C2	REAL250004910172	0	35	-1.0	-50.35	312.73	3.14	-47.21
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910173	0	37	-1.0	-54.38	319.48	2.64	-51.74
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004910174	0	30	-1.0	-49.16	284.90	2.12	-47.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004910175	0	40	-1.0	-56.23	332.94	5.32	-50.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004910176	0	35	-1.0	-55.79	306.00	5.09	-50.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2OCCOC2=N1	REAL250004910177	0	33	-1.0	-57.76	297.12	-1.03	-58.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCC1=CC=C(F)C=C1	REAL250004910178	0	37	-1.0	-49.74	328.48	5.23	-44.51
CC1=NN(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(=O)N1C	REAL250004910179	0	34	-1.0	-64.27	308.78	1.90	-62.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004910180	0	36	-1.0	-55.51	313.65	3.57	-51.94
COC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004910181	0	29	-1.0	-51.22	272.19	1.36	-49.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004910182	0	43	-1.0	-49.36	332.43	4.96	-44.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C(N(C)C)C=N1	REAL250004910183	0	34	-1.0	-56.39	301.14	0.81	-55.58
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910184	0	34	-1.0	-51.25	298.67	2.96	-48.29
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910185	0	34	-1.0	-55.13	300.57	4.07	-51.06
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910186	0	34	-1.0	-52.64	298.59	2.98	-49.66
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910187	0	32	-1.0	-53.58	286.08	3.21	-50.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004910188	0	37	-1.0	-50.83	302.16	3.75	-47.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004910189	0	33	-1.0	-52.93	297.75	3.48	-49.45
CC(C)C1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=CN1	REAL250004910190	0	35	-1.0	-59.59	302.86	2.63	-56.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004910191	0	41	-1.0	-51.51	328.17	4.91	-46.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004910192	0	38	-1.0	-51.12	319.29	5.24	-45.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004910193	0	35	-1.0	-52.51	299.35	4.12	-48.39
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004910194	0	36	-1.0	-51.63	292.57	3.87	-47.76
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)N1C=CN=C1	REAL250004910195	0	34	-1.0	-45.00	296.73	3.50	-41.50
CCN1C=CC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004910196	0	34	-1.0	-59.69	302.73	2.20	-57.49
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910197	0	31	-1.0	-59.87	287.48	2.02	-57.85
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CN2CCCCC2=N1	REAL250004910198	0	38	-1.0	-63.36	322.16	3.87	-59.49
CSC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004910199	0	31	-1.0	-54.58	296.12	2.27	-52.31
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910200	0	37	-1.0	-59.14	315.25	0.36	-58.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004910201	0	38	-1.0	-53.82	310.82	4.71	-49.11
COC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(F)(F)F	REAL250004910202	0	31	-1.0	-45.26	287.15	1.43	-43.83
CSCC1(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004910203	0	35	-1.0	-50.31	311.27	3.70	-46.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC3CC(C(=O)N1)C2C3	REAL250004910204	0	37	-1.0	-50.10	306.46	0.46	-49.64
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1C=NC(C(N)=O)=N1	REAL250004910205	0	31	-1.0	-61.93	292.01	-1.58	-63.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004910206	0	35	-1.0	-55.16	312.20	0.63	-54.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004910207	0	44	-1.0	-50.51	348.95	5.73	-44.78
COC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=C1C#N	REAL250004910208	0	33	-1.0	-48.06	306.41	2.71	-45.35
CC1=CC2=C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)N=CN2C=C1	REAL250004910209	0	34	-1.0	-69.96	304.59	4.75	-65.21
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1(C#N)CCCCC1	REAL250004910210	0	38	-1.0	-55.19	311.87	3.50	-51.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)CC(F)(F)F	REAL250004910211	0	33	-1.0	-44.63	287.42	2.68	-41.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004910212	0	35	-1.0	-51.33	304.03	3.24	-48.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004910213	0	36	-1.0	-53.45	295.29	2.31	-51.14
CC(=CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)(C)C	REAL250004910214	0	37	-1.0	-51.96	302.87	3.49	-48.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004910215	0	31	-1.0	-58.35	289.81	0.65	-57.70
C=C(C)CC(NC(C)=O)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910216	0	38	-1.0	-47.28	328.94	1.22	-46.06
CCCCCC1=NNC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910217	0	40	-1.0	-47.99	345.80	2.96	-45.03
CC1=CC([N+](=O)[O-])=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004910218	0	32	-1.0	-53.23	302.78	2.38	-50.85
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004910219	0	35	-1.0	-55.11	310.68	3.15	-51.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004910220	0	36	-1.0	-55.81	304.90	3.07	-52.74
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004910221	0	32	-1.0	-45.97	291.39	3.43	-42.54
CC(=CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CO1	REAL250004910222	0	32	-1.0	-51.11	288.69	2.91	-48.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004910223	0	28	-1.0	-52.46	266.93	1.57	-50.89
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C2=NOC=C2)OC=N1	REAL250004910224	0	30	-1.0	-66.95	284.45	-1.07	-68.02
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910225	0	37	-1.0	-55.77	313.80	4.66	-51.11
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004910226	0	37	-1.0	-49.46	318.07	2.59	-46.87
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004910227	0	35	-1.0	-52.24	287.87	3.71	-48.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004910228	0	36	-1.0	-51.95	316.90	3.38	-48.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004910229	0	31	-1.0	-54.49	284.77	3.81	-50.68
COC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CCOC1	REAL250004910230	0	36	-1.0	-51.48	306.21	0.76	-50.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004910231	0	36	-1.0	-55.67	310.51	3.09	-52.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004910232	0	31	-1.0	-50.40	284.31	3.08	-47.32
COCCCOCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910233	0	38	-1.0	-47.99	329.86	0.50	-47.49
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910234	0	34	-1.0	-52.32	306.87	0.92	-51.40
CC1=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)OC=C1	REAL250004910235	0	31	-1.0	-52.34	280.47	2.35	-49.99
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004910236	0	32	-1.0	-57.92	284.60	2.37	-55.55
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910237	0	36	-1.0	-48.75	305.89	3.45	-45.30
CC1=NC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(N)=N1	REAL250004910238	0	31	-1.0	-46.33	278.53	0.03	-46.30
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004910239	0	36	-1.0	-61.92	304.88	4.12	-57.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004910240	0	35	-1.0	-54.09	305.98	5.10	-48.99
COC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CCCC1	REAL250004910241	0	38	-1.0	-52.90	315.38	3.30	-49.60
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910242	0	38	-1.0	-52.83	324.91	5.46	-47.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004910243	0	36	-1.0	-54.53	311.57	4.00	-50.53
COC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CCCCC1	REAL250004910244	0	41	-1.0	-53.46	332.59	3.84	-49.62
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910245	0	34	-1.0	-49.98	298.16	2.99	-46.99
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2OC(C)CC2=C1	REAL250004910246	0	36	-1.0	-53.10	313.81	3.61	-49.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004910247	0	41	-1.0	-51.51	325.58	4.80	-46.71
COCC1=CSC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910248	0	32	-1.0	-54.48	303.26	1.65	-52.83
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910249	0	35	-1.0	-55.09	289.57	2.74	-52.35
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CCCO1	REAL250004910250	0	38	-1.0	-51.63	311.17	2.21	-49.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004910251	0	32	-1.0	-55.29	286.73	0.49	-54.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004910252	0	31	-1.0	-54.76	285.96	0.72	-54.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004910253	0	35	-1.0	-50.95	297.76	3.87	-47.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004910254	0	31	-1.0	-49.24	280.71	2.83	-46.41
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004910255	0	28	-1.0	-57.43	266.74	1.13	-56.30
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004910256	0	38	-1.0	-51.06	310.18	3.98	-47.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004910257	0	38	-1.0	-50.40	320.53	2.45	-47.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004910258	0	27	-1.0	-61.27	257.19	1.16	-60.11
COCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCCC1	REAL250004910259	0	41	-1.0	-53.71	325.19	3.04	-50.67
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCCN12	REAL250004910260	0	38	-1.0	-55.02	311.78	3.75	-51.27
CC1=CC=CC=C1CC(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910261	0	40	-1.0	-50.46	332.93	5.29	-45.17
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)OC(C(F)F)=C1	REAL250004910262	0	31	-1.0	-52.61	291.71	2.63	-49.98
COCC(OC)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910263	0	32	-1.0	-49.85	286.10	-0.16	-50.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2COCCN12	REAL250004910264	0	33	-1.0	-53.64	289.97	0.91	-52.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1(C#N)CCOCC1	REAL250004910265	0	36	-1.0	-52.61	303.44	1.16	-51.45
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2=C(Cl)C=CC=C21	REAL250004910266	0	32	-1.0	-50.54	301.15	4.63	-45.91
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CO1	REAL250004910267	0	34	-1.0	-48.60	297.99	3.04	-45.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC(C1CCC1)C1CCC1	REAL250004910268	0	44	-1.0	-51.05	343.93	5.69	-45.36
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004910269	0	41	-1.0	-51.39	316.02	4.86	-46.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004910270	0	29	-1.0	-46.42	273.55	1.11	-45.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004910271	0	41	-1.0	-50.49	332.02	5.19	-45.30
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=N1	REAL250004910272	0	29	-1.0	-52.97	282.30	2.13	-50.84
CCCC(OCC)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910273	0	37	-1.0	-51.95	316.45	3.15	-48.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004910274	0	36	-1.0	-53.03	313.60	5.47	-47.56
CCOC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CC1	REAL250004910275	0	35	-1.0	-53.85	301.75	3.10	-50.75
CSC1=CC(C)=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004910276	0	32	-1.0	-52.56	300.43	2.72	-49.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004910277	0	29	-1.0	-52.53	279.35	3.17	-49.36
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910278	0	37	-1.0	-55.87	316.97	4.90	-50.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004910279	0	32	-1.0	-53.45	290.81	2.22	-51.23
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=NC=C1	REAL250004910280	0	36	-1.0	-48.14	309.32	3.04	-45.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004910281	0	30	-1.0	-53.07	284.67	2.50	-50.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004910282	0	27	-1.0	-54.42	262.66	0.75	-53.67
CC1=CC=CC=C1COCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910283	0	38	-1.0	-55.16	329.83	4.55	-50.61
CC1=CC=CC(COCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910284	0	38	-1.0	-53.92	335.06	4.53	-49.39
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004910285	0	30	-1.0	-60.06	287.20	2.44	-57.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004910286	0	31	-1.0	-58.07	293.97	1.86	-56.21
CC1=CN2C=CN=C2C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910287	0	34	-1.0	-64.12	304.42	4.45	-59.67
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004910288	0	38	-1.0	-51.65	312.75	4.45	-47.20
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910289	0	34	-1.0	-49.89	299.02	2.76	-47.13
CC1=CC=C(COCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004910290	0	38	-1.0	-53.90	335.06	4.53	-49.37
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910291	0	31	-1.0	-49.78	281.09	3.15	-46.63
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910291	1	32	0.0	-44.92	283.45	3.64	-41.28
COC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1C	REAL250004910292	0	35	-1.0	-54.89	300.81	3.00	-51.89
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910293	0	34	-1.0	-69.01	302.37	1.66	-67.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004910294	0	28	-1.0	-47.78	270.75	1.64	-46.14
CC1=CC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC(C)=C1	REAL250004910295	0	37	-1.0	-52.03	321.99	4.90	-47.13
CCOC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC1	REAL250004910296	0	35	-1.0	-51.28	296.41	1.64	-49.64
CCN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910297	0	31	-1.0	-48.12	292.56	2.50	-45.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(N)=O)O1	REAL250004910298	0	33	-1.0	-50.48	311.65	-0.81	-51.29
CCCCC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)C	REAL250004910299	0	42	-1.0	-49.95	332.36	5.05	-44.90
COC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CCC1	REAL250004910300	0	35	-1.0	-52.25	298.22	2.78	-49.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004910301	0	38	-1.0	-50.75	312.71	4.44	-46.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2=CC(F)=CC=C21	REAL250004910302	0	35	-1.0	-48.41	307.90	4.71	-43.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004910303	0	28	-1.0	-59.39	275.76	1.15	-58.24
COC1=CC=C(C=CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004910304	0	36	-1.0	-52.98	318.51	3.40	-49.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004910305	0	25	-1.0	-52.64	261.70	2.42	-50.22
CC(=CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CS1	REAL250004910306	0	32	-1.0	-50.45	297.66	3.89	-46.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004910307	0	33	-1.0	-55.14	297.35	0.87	-54.27
CCOCCOCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910308	0	41	-1.0	-53.99	351.67	1.62	-52.37
CSC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C(C)O1	REAL250004910309	0	32	-1.0	-51.85	301.94	2.88	-48.97
CC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=N1	REAL250004910310	0	34	-1.0	-54.62	309.22	1.58	-53.04
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910311	0	31	-1.0	-53.44	280.27	1.46	-51.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004910312	0	31	-1.0	-56.25	288.87	3.38	-52.87
COC1=NOC(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910313	0	34	-1.0	-46.48	308.50	-0.04	-46.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004910314	0	34	-1.0	-51.27	306.25	3.25	-48.02
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004910315	0	30	-1.0	-50.57	288.72	2.46	-48.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004910316	0	25	-1.0	-53.22	261.66	2.35	-50.87
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004910317	0	39	-1.0	-53.44	324.28	2.87	-50.57
CCC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)(C)C	REAL250004910318	0	42	-1.0	-51.23	319.31	4.33	-46.90
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910319	0	34	-1.0	-50.14	297.41	4.39	-45.75
COCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=CS1	REAL250004910320	0	32	-1.0	-55.09	298.56	1.64	-53.45
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004910321	0	35	-1.0	-58.51	310.47	4.74	-53.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN2CCC(C)CC2=N1	REAL250004910322	0	38	-1.0	-62.01	323.17	3.60	-58.41
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004910323	0	37	-1.0	-47.50	310.13	3.97	-43.53
CC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910324	0	38	-1.0	-53.03	328.50	5.61	-47.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004910325	0	28	-1.0	-49.14	274.26	2.01	-47.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004910326	0	27	-1.0	-54.72	263.48	-1.57	-56.29
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004910327	0	31	-1.0	-52.13	296.38	2.06	-50.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004910328	0	30	-1.0	-53.91	277.99	2.05	-51.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004910329	0	34	-1.0	-49.53	310.97	-1.37	-50.90
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004910330	0	33	-1.0	-60.99	293.30	0.63	-60.36
CCOC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)C	REAL250004910331	0	37	-1.0	-52.69	307.99	3.29	-49.40
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)C	REAL250004910332	0	37	-1.0	-46.77	306.73	0.92	-45.85
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910333	0	34	-1.0	-46.61	284.91	0.24	-46.37
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910334	0	30	-1.0	-48.27	274.75	1.67	-46.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004910335	0	32	-1.0	-51.06	291.55	3.20	-47.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004910336	0	33	-1.0	-67.38	293.19	-1.29	-68.67
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910337	0	34	-1.0	-47.58	292.05	-0.26	-47.84
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(F)=C1F	REAL250004910338	0	31	-1.0	-57.76	287.90	3.76	-54.00
CC(=O)N[C@H](CC(C)C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910339	0	40	-1.0	-60.65	330.62	2.22	-58.43
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)N=C2C=C1	REAL250004910340	0	34	-1.0	-62.17	306.74	3.96	-58.21
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004910341	0	30	-1.0	-56.69	289.87	2.45	-54.24
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004910342	0	30	-1.0	-48.24	270.26	-0.17	-48.41
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004910343	0	31	-1.0	-62.77	282.45	3.32	-59.45
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CCC1	REAL250004910344	0	38	-1.0	-50.46	316.44	4.63	-45.83
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910345	0	33	-1.0	-48.95	294.63	2.23	-46.72
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004910346	0	31	-1.0	-53.42	286.69	3.35	-50.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004910347	0	35	-1.0	-53.52	288.05	3.78	-49.74
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC1(C)Br	REAL250004910348	0	28	-1.0	-50.02	267.42	2.59	-47.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004910349	0	31	-1.0	-47.56	274.17	2.57	-44.99
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCCO1	REAL250004910350	0	41	-1.0	-48.77	324.40	2.78	-45.99
CC(=CC1CCC(C)CC1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910351	0	44	-1.0	-52.47	353.45	5.92	-46.55
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(C)C2=CC=CC=C21	REAL250004910352	0	34	-1.0	-63.61	306.52	2.84	-60.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C(C)OC(C)C1C	REAL250004910353	0	38	-1.0	-49.16	310.81	1.88	-47.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1CC(=O)N(C)C1=O	REAL250004910354	0	33	-1.0	-53.51	301.84	0.53	-52.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004910355	0	36	-1.0	-51.62	295.52	1.72	-49.90
CSC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CO1	REAL250004910356	0	29	-1.0	-53.51	283.97	2.11	-51.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004910357	0	28	-1.0	-53.94	274.57	2.02	-51.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004910358	0	35	-1.0	-51.37	299.13	4.08	-47.29
CSCCCCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910359	0	40	-1.0	-49.82	349.88	4.95	-44.87
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CSC1=CC=CC=C1	REAL250004910360	0	33	-1.0	-52.82	314.63	4.64	-48.18
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910361	0	35	-1.0	-65.62	301.48	1.40	-64.22
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004910362	0	32	-1.0	-51.26	297.82	3.90	-47.36
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=C2CCCCN2N=C1	REAL250004910363	0	38	-1.0	-54.69	322.91	2.97	-51.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004910364	0	32	-1.0	-48.71	277.42	0.71	-48.00
CC1C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1C1CC1	REAL250004910365	0	35	-1.0	-51.18	296.89	4.11	-47.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004910366	0	35	-1.0	-52.79	292.84	3.66	-49.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004910367	0	38	-1.0	-54.35	300.25	3.80	-50.55
COC1=CN=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1C	REAL250004910368	0	34	-1.0	-50.45	296.23	1.17	-49.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004910369	0	36	-1.0	-57.47	313.85	4.21	-53.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCC(F)(F)CC1	REAL250004910370	0	37	-1.0	-46.50	305.80	3.57	-42.93
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910371	0	34	-1.0	-47.11	290.87	2.33	-44.78
COCCN1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004910372	0	35	-1.0	-51.31	316.38	0.62	-50.69
COC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1C	REAL250004910373	0	38	-1.0	-55.43	322.19	3.66	-51.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004910374	0	38	-1.0	-51.27	322.72	5.36	-45.91
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910375	0	31	-1.0	-63.67	280.14	1.50	-62.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004910376	0	35	-1.0	-48.57	295.43	1.41	-47.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004910377	0	36	-1.0	-52.19	288.29	3.93	-48.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2=CC=C(Cl)C=C21	REAL250004910378	0	32	-1.0	-50.23	301.08	4.68	-45.55
CCN1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C)=N1	REAL250004910379	0	34	-1.0	-54.40	300.85	2.13	-52.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004910380	0	31	-1.0	-47.26	294.98	2.09	-45.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004910381	0	30	-1.0	-54.68	285.98	2.12	-52.56
CCOC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CCOC1	REAL250004910382	0	39	-1.0	-51.87	327.65	1.73	-50.14
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)C(C)(C)C	REAL250004910383	0	42	-1.0	-50.05	315.07	3.73	-46.32
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004910384	0	38	-1.0	-51.83	335.23	5.77	-46.06
CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCNC1=O	REAL250004910385	0	35	-1.0	-50.77	290.20	-0.05	-50.82
COC1=CN=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(F)=C1	REAL250004910386	0	31	-1.0	-57.80	286.70	0.43	-57.37
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004910387	0	37	-1.0	-48.89	318.45	2.96	-45.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004910388	0	35	-1.0	-70.35	307.57	3.53	-66.82
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910389	0	30	-1.0	-57.20	277.79	1.79	-55.41
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910390	0	30	-1.0	-45.12	274.44	1.78	-43.34
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004910391	0	39	-1.0	-52.84	332.22	3.25	-49.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004910392	0	26	-1.0	-46.69	260.33	1.42	-45.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004910393	0	28	-1.0	-50.73	273.76	0.82	-49.91
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004910394	0	34	-1.0	-53.12	312.79	4.28	-48.84
CCOCCCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910395	0	40	-1.0	-51.01	339.18	2.96	-48.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004910396	0	35	-1.0	-58.25	299.19	2.90	-55.35
CCN1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C2CC2)=N1	REAL250004910397	0	38	-1.0	-56.38	332.36	3.69	-52.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004910398	0	39	-1.0	-49.38	305.31	2.30	-47.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004910399	0	30	-1.0	-47.74	278.32	4.12	-43.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004910400	0	33	-1.0	-60.68	297.88	3.37	-57.31
CCOC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CCCC1	REAL250004910401	0	41	-1.0	-53.05	336.01	4.53	-48.52
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910402	0	35	-1.0	-51.93	304.72	4.30	-47.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CON=C1C1CCCC1	REAL250004910403	0	37	-1.0	-50.04	317.79	3.48	-46.56
CCN1N=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1C	REAL250004910404	0	34	-1.0	-53.56	299.41	2.04	-51.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004910405	0	35	-1.0	-52.69	314.02	3.12	-49.57
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=NN1CCC#N	REAL250004910406	0	35	-1.0	-53.38	320.27	2.53	-50.85
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004910407	0	31	-1.0	-56.22	282.76	1.12	-55.10
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=C1	REAL250004910408	0	36	-1.0	-56.65	315.54	3.37	-53.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004910409	0	36	-1.0	-56.45	294.65	2.56	-53.89
CSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910410	0	30	-1.0	-56.03	285.87	0.42	-55.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004910411	0	31	-1.0	-53.34	287.16	0.44	-52.90
CC1=NC=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004910412	0	30	-1.0	-52.53	276.59	-0.82	-53.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004910413	0	35	-1.0	-65.71	299.71	2.40	-63.31
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910414	0	40	-1.0	-52.28	316.04	4.69	-47.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004910415	0	31	-1.0	-58.30	289.69	2.05	-56.25
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004910416	0	34	-1.0	-51.01	309.68	4.04	-46.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004910417	0	30	-1.0	-53.37	279.02	2.04	-51.33
CCN1N=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1C1CC1	REAL250004910418	0	38	-1.0	-54.50	326.87	3.36	-51.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004910419	0	32	-1.0	-56.16	294.61	4.13	-52.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004910420	0	32	-1.0	-50.03	295.49	4.16	-45.87
CC1=NC(C(C)C)=NC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910421	0	38	-1.0	-46.45	326.49	2.76	-43.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004910422	0	31	-1.0	-55.22	281.87	3.07	-52.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2=NN=CN2CC1	REAL250004910423	0	37	-1.0	-54.87	310.53	4.45	-50.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004910424	0	32	-1.0	-64.17	278.14	0.08	-64.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004910425	0	31	-1.0	-50.64	275.41	-1.65	-52.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C(F)(F)F)N=CO1	REAL250004910426	0	27	-1.0	-49.98	268.19	-1.44	-51.42
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)CC2)=C1	REAL250004910427	0	34	-1.0	-48.37	302.90	3.54	-44.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004910428	0	30	-1.0	-60.54	277.91	1.39	-59.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CN(C)CC(C)O1	REAL250004910429	0	37	-1.0	-51.91	304.91	-0.02	-51.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC[NH+](CCC1)C2	REAL250004910430	0	41	0.0	-58.96	313.82	3.47	-55.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004910431	0	33	-1.0	-53.74	294.62	4.33	-49.41
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004910432	0	28	-1.0	-58.75	275.73	2.79	-55.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC(C)(C)CO1	REAL250004910433	0	41	-1.0	-53.49	330.05	3.55	-49.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004910434	0	36	-1.0	-47.49	296.91	3.11	-44.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004910435	0	35	-1.0	-50.22	287.34	3.63	-46.59
CCN1C=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1C	REAL250004910436	0	35	-1.0	-59.74	303.15	3.86	-55.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004910437	0	33	-1.0	-62.28	302.75	2.38	-59.90
CC(C)N1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910438	0	38	-1.0	-50.59	317.49	2.52	-48.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004910439	0	31	-1.0	-45.45	275.61	2.53	-42.92
CC(C)OC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC1	REAL250004910440	0	38	-1.0	-51.26	314.87	2.51	-48.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004910441	0	32	-1.0	-48.51	280.31	-0.91	-49.42
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910442	0	34	-1.0	-60.35	296.00	2.71	-57.64
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004910443	0	29	-1.0	-52.53	279.19	3.06	-49.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)C=N1	REAL250004910444	0	30	-1.0	-53.03	289.36	2.46	-50.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC(C(C)(C)C)=N1	REAL250004910445	0	36	-1.0	-54.89	317.79	0.06	-54.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004910446	0	35	-1.0	-50.20	303.67	4.39	-45.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CC(C)(C)CO1	REAL250004910447	0	41	-1.0	-51.33	337.82	2.84	-48.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004910448	0	41	-1.0	-52.68	340.08	4.96	-47.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004910449	0	36	-1.0	-41.80	277.49	3.22	-38.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004910450	0	36	-1.0	-49.12	305.69	2.19	-46.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004910451	0	28	-1.0	-61.16	275.76	2.75	-58.41
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004910452	0	37	-1.0	-60.69	319.13	3.09	-57.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004910453	0	40	-1.0	-49.71	343.56	5.94	-43.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004910454	0	38	-1.0	-54.94	315.90	2.71	-52.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004910455	0	35	-1.0	-51.16	294.26	1.11	-50.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004910456	0	37	-1.0	-49.27	316.83	0.31	-48.96
CCN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910457	0	38	-1.0	-50.98	329.37	4.09	-46.89
CC1=CN2N=CC(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)=C2N=C1	REAL250004910458	0	33	-1.0	-65.80	301.78	2.47	-63.33
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)O1	REAL250004910459	0	39	-1.0	-56.83	323.02	3.23	-53.60
C=C1CCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004910460	0	35	-1.0	-50.33	293.72	3.58	-46.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCOC2(CCC2)C1	REAL250004910461	0	39	-1.0	-50.81	317.02	2.61	-48.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004910462	0	38	-1.0	-50.29	299.73	3.98	-46.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004910463	0	35	-1.0	-53.70	301.16	3.03	-50.67
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004910464	0	32	-1.0	-51.16	287.10	2.80	-48.36
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910465	0	30	-1.0	-45.78	274.57	1.77	-44.01
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CCCO1	REAL250004910466	0	35	-1.0	-56.85	293.32	2.34	-54.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004910467	0	35	-1.0	-49.47	307.98	3.92	-45.55
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004910468	0	33	-1.0	-50.99	305.43	2.08	-48.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004910469	0	34	-1.0	-53.63	306.40	2.16	-51.47
CCN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910470	0	32	-1.0	-52.43	298.83	4.35	-48.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2=NNC=C2C1C	REAL250004910471	0	38	-1.0	-50.49	311.32	2.24	-48.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004910472	0	35	-1.0	-51.47	288.01	4.11	-47.36
COC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCSC1	REAL250004910473	0	33	-1.0	-47.72	286.73	1.24	-46.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004910474	0	30	-1.0	-57.20	277.46	2.04	-55.16
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910475	0	37	-1.0	-60.10	316.90	3.53	-56.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004910476	0	41	-1.0	-52.43	326.54	5.19	-47.24
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910477	0	31	-1.0	-57.25	284.91	2.05	-55.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NNC2=C1CC(C)CC2	REAL250004910478	0	38	-1.0	-61.04	319.93	2.28	-58.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2CC(C)CCC2=NN1	REAL250004910478	1	38	-1.0	-50.89	319.88	2.27	-48.62
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910479	0	36	-1.0	-51.49	303.13	2.04	-49.45
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004910480	0	35	-1.0	-62.43	298.93	-0.88	-63.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004910481	0	35	-1.0	-51.57	291.47	3.54	-48.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004910482	0	30	-1.0	-57.44	286.01	2.83	-54.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004910483	0	38	-1.0	-51.42	327.50	5.70	-45.72
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910484	0	32	-1.0	-57.60	293.20	1.60	-56.00
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004910485	0	31	-1.0	-51.56	268.77	2.13	-49.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004910486	0	34	-1.0	-63.36	305.46	1.36	-62.00
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004910487	0	36	-1.0	-54.85	314.27	4.11	-50.74
CCN1N=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1C1CC1	REAL250004910488	0	38	-1.0	-61.97	332.74	3.52	-58.45
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910489	0	32	-1.0	-61.30	293.16	-0.94	-62.24
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004910490	0	33	-1.0	-59.25	300.93	3.39	-55.86
CC1=NNC2=C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)C=CC=C12	REAL250004910491	0	34	-1.0	-58.65	303.18	2.36	-56.29
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC(C)=C1C#N	REAL250004910492	0	35	-1.0	-47.86	315.83	4.38	-43.48
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910493	0	35	-1.0	-48.50	301.16	1.94	-46.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CN(S(C)(=O)=O)C1	REAL250004910494	0	33	-1.0	-50.35	305.41	-2.12	-52.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004910495	0	32	-1.0	-51.31	288.52	1.62	-49.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004910496	0	29	-1.0	-46.56	270.08	0.75	-45.81
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004910497	0	37	-1.0	-48.43	327.61	1.07	-47.36
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(=O)N1	REAL250004910498	0	37	-1.0	-66.18	321.46	1.62	-64.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004910499	0	32	-1.0	-61.08	293.64	3.53	-57.55
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004910500	0	35	-1.0	-50.35	291.06	3.75	-46.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004910501	0	28	-1.0	-59.16	275.78	2.85	-56.31
CC1=CC(C)=NN1CCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910502	0	40	-1.0	-54.97	345.61	3.44	-51.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004910503	0	32	-1.0	-69.24	291.87	1.86	-67.38
CC(C)C1CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCO1	REAL250004910504	0	41	-1.0	-50.24	325.25	2.71	-47.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004910505	0	36	-1.0	-55.64	304.91	3.03	-52.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004910506	0	34	-1.0	-48.42	293.29	3.31	-45.11
COC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CS(=O)(=O)C1	REAL250004910507	0	32	-1.0	-53.97	290.08	-2.36	-56.33
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004910508	0	39	-1.0	-56.40	328.07	3.88	-52.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004910509	0	38	-1.0	-50.94	295.52	4.11	-46.83
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910510	0	32	-1.0	-49.82	293.63	4.00	-45.82
CCCCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004910511	0	37	-1.0	-53.55	315.21	4.13	-49.42
CC1=CC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NO1	REAL250004910512	0	30	-1.0	-57.44	275.33	1.77	-55.67
COC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=CN=C1F	REAL250004910513	0	31	-1.0	-50.28	287.65	1.58	-48.70
CC1=CC(Cl)=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910514	0	30	-1.0	-54.13	291.00	2.19	-51.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1(C)CC1	REAL250004910515	0	38	-1.0	-53.34	320.26	5.49	-47.85
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004910516	0	42	-1.0	-50.38	316.51	3.69	-46.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C#N)CCSCC1	REAL250004910517	0	33	-1.0	-43.79	294.85	2.64	-41.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC21CCC1	REAL250004910518	0	37	-1.0	-52.94	306.41	2.55	-50.39
CC1=NOC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910519	0	30	-1.0	-50.78	276.10	1.76	-49.02
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004910520	0	35	-1.0	-46.67	309.03	1.72	-44.95
CC1=CC(C#N)=CC(C)=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910521	0	35	-1.0	-49.85	318.04	4.22	-45.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004910522	0	35	-1.0	-50.76	310.61	2.60	-48.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004910523	0	31	-1.0	-60.50	284.67	4.33	-56.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004910524	0	31	-1.0	-52.99	288.31	3.36	-49.63
C=CC1(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCCC1	REAL250004910525	0	41	-1.0	-48.69	315.56	4.26	-44.43
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910526	0	34	-1.0	-49.64	307.19	3.00	-46.64
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004910527	0	31	-1.0	-57.09	290.10	4.02	-53.07
CC1=C2C=C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)OC2=CC=C1	REAL250004910528	0	34	-1.0	-55.50	307.25	3.92	-51.58
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004910529	0	37	-1.0	-59.92	321.40	2.73	-57.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004910530	0	35	-1.0	-53.09	306.47	2.68	-50.41
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004910531	0	30	-1.0	-55.48	281.13	1.47	-54.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004910532	0	35	-1.0	-50.85	303.19	3.38	-47.47
CC1=C(C=CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC=N1	REAL250004910533	0	31	-1.0	-52.23	293.89	1.87	-50.36
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)C=C1	REAL250004910534	0	32	-1.0	-49.83	305.81	4.61	-45.22
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004910535	0	33	-1.0	-63.27	291.74	3.69	-59.58
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C(C(C)(C)C)O1	REAL250004910536	0	40	-1.0	-53.52	341.84	4.45	-49.07
CC1=CC(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NO1	REAL250004910537	0	33	-1.0	-51.76	297.47	2.50	-49.26
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910538	0	40	0.0	-40.47	313.71	3.36	-37.11
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910538	1	40	0.0	-40.47	313.72	3.39	-37.08
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910538	1	39	-1.0	-54.49	312.38	1.35	-53.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004910539	0	31	-1.0	-48.81	290.39	2.38	-46.43
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910540	0	35	-1.0	-48.01	296.35	1.48	-46.53
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910541	0	37	-1.0	-52.10	313.20	4.64	-47.46
COC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NC=N1	REAL250004910542	0	30	-1.0	-50.87	279.94	-0.64	-51.51
COC1=NC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004910543	0	30	-1.0	-53.37	279.80	-2.41	-55.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004910544	0	30	-1.0	-45.87	278.87	-0.76	-46.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004910545	0	33	-1.0	-45.75	282.34	2.56	-43.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004910546	0	32	-1.0	-51.55	283.05	0.96	-50.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004910547	0	29	-1.0	-50.97	282.33	1.76	-49.21
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004910548	0	28	-1.0	-47.26	280.37	2.13	-45.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004910549	0	34	-1.0	-54.02	285.74	3.16	-50.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004910550	0	40	-1.0	-53.30	313.28	4.13	-49.17
CC1=CN=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C)=C1	REAL250004910551	0	33	-1.0	-56.72	290.12	2.35	-54.37
CC(C)C1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)COC1	REAL250004910552	0	35	-1.0	-50.00	289.32	1.03	-48.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004910553	0	32	-1.0	-52.91	308.99	0.07	-52.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004910554	0	30	-1.0	-59.72	277.85	1.40	-58.32
CCCC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC(=O)N1	REAL250004910555	0	37	-1.0	-56.33	326.13	1.97	-54.36
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCOC1CCCC2	REAL250004910556	0	39	-1.0	-53.19	305.99	2.47	-50.72
CCOC1=CC=CC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004910557	0	37	-1.0	-57.19	326.67	1.49	-55.70
CC1=CN=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004910558	0	33	-1.0	-58.53	291.37	2.30	-56.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1CC[NH+](C)CC1	REAL250004910559	0	41	0.0	-68.69	334.72	3.32	-65.37
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(=O)N1	REAL250004910560	0	37	-1.0	-65.80	320.15	2.26	-63.54
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004910561	0	27	-1.0	-42.08	274.37	1.64	-40.44
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004910562	0	35	-1.0	-62.88	302.37	2.99	-59.89
CC1=NC2=C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)C=CNC2=N1	REAL250004910563	0	33	-1.0	-75.37	298.99	1.84	-73.53
CC1=NC2=C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)C=CN=C2N1	REAL250004910563	1	33	-1.0	-64.49	299.15	1.84	-62.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004910564	0	35	-1.0	-50.38	307.56	3.24	-47.14
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(=O)N1	REAL250004910565	0	37	-1.0	-67.02	319.71	2.10	-64.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)S1	REAL250004910566	0	35	-1.0	-53.17	322.90	5.07	-48.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004910567	0	38	-1.0	-49.52	304.37	2.06	-47.46
C=CCN1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004910568	0	32	-1.0	-52.73	295.51	2.12	-50.61
CC1CC1S(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)OC2	REAL250004910569	0	39	-1.0	-51.49	310.51	2.29	-49.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCC(C)CC1	REAL250004910570	0	40	-1.0	-52.31	315.02	4.02	-48.29
CC(C)C1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SN=N1	REAL250004910571	0	32	-1.0	-44.28	297.18	1.38	-42.90
CC(C)CC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)COC1	REAL250004910572	0	38	-1.0	-51.56	308.84	1.70	-49.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004910573	0	38	-1.0	-56.03	323.26	5.47	-50.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004910574	0	30	-1.0	-62.41	275.20	0.14	-62.27
CC1=NOC(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910575	0	33	-1.0	-47.83	297.49	2.56	-45.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004910576	0	40	-1.0	-51.74	322.09	4.22	-47.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004910577	0	41	-1.0	-51.00	332.52	4.75	-46.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004910578	0	43	-1.0	-51.91	336.14	4.61	-47.30
CC(C)CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)C	REAL250004910579	0	42	-1.0	-50.23	327.95	4.27	-45.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C2CCC(C2)C1(C)C	REAL250004910580	0	41	-1.0	-51.02	307.69	4.94	-46.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004910581	0	35	-1.0	-58.73	313.71	0.35	-58.38
C[C@@H](C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)N1C=NN=N1	REAL250004910582	0	29	-1.0	-49.51	267.59	0.56	-48.95
C=C(F)C1(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC1	REAL250004910583	0	35	-1.0	-47.83	295.45	3.39	-44.44
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004910584	0	29	-1.0	-51.47	282.13	3.44	-48.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004910585	0	31	-1.0	-56.54	288.90	-1.94	-58.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004910586	0	31	-1.0	-66.14	287.55	-2.12	-68.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004910587	0	38	-1.0	-53.77	312.76	3.27	-50.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004910588	0	33	-1.0	-60.83	298.85	3.37	-57.46
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004910589	0	34	-1.0	-47.80	302.07	3.62	-44.18
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=C1F	REAL250004910590	0	30	-1.0	-55.01	279.42	1.67	-53.34
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004910591	0	33	-1.0	-51.39	281.20	1.43	-49.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004910592	0	37	-1.0	-49.65	312.29	4.07	-45.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004910593	0	31	-1.0	-50.84	292.00	0.87	-49.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1COCC(C)(C)O1	REAL250004910594	0	39	-1.0	-54.59	321.57	1.81	-52.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004910595	0	38	-1.0	-51.07	307.12	1.89	-49.18
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004910596	0	33	-1.0	-47.57	301.79	3.30	-44.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004910597	0	32	-1.0	-51.66	291.39	1.22	-50.44
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL250004910598	0	39	-1.0	-58.41	331.88	3.69	-54.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NN1C(C)(C)C	REAL250004910599	0	37	-1.0	-48.69	305.28	3.92	-44.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004910600	0	38	-1.0	-52.40	314.00	4.58	-47.82
COC1CCCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910601	0	35	-1.0	-50.60	295.08	1.50	-49.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004910602	0	35	-1.0	-52.29	284.52	3.48	-48.81
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004910603	0	34	-1.0	-55.98	300.68	2.53	-53.45
CCC1=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CS1	REAL250004910604	0	30	-1.0	-56.89	285.92	1.29	-55.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004910605	0	38	-1.0	-50.75	304.60	4.38	-46.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004910606	0	38	-1.0	-49.52	305.29	4.24	-45.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004910607	0	33	-1.0	-52.34	279.71	1.51	-50.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004910608	0	38	-1.0	-54.09	308.47	4.15	-49.94
COCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCCO1	REAL250004910609	0	39	-1.0	-53.75	319.58	1.04	-52.71
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004910610	0	31	-1.0	-52.43	283.97	2.33	-50.10
CSC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910611	0	35	-1.0	-54.32	316.65	4.49	-49.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004910612	0	32	-1.0	-55.07	292.61	3.32	-51.75
COC1=CC=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C)=C1	REAL250004910613	0	38	-1.0	-51.10	325.81	3.41	-47.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004910614	0	31	-1.0	-55.45	292.76	1.37	-54.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2SCCN12	REAL250004910615	0	30	-1.0	-54.21	283.60	2.10	-52.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004910616	0	36	-1.0	-54.22	294.27	4.20	-50.02
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004910617	0	38	-1.0	-51.95	306.92	4.20	-47.75
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910618	0	37	-1.0	-53.50	312.60	5.09	-48.41
CC(=O)N1CSC[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910619	0	33	-1.0	-61.48	296.32	1.91	-59.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004910620	0	31	-1.0	-71.65	281.65	2.50	-69.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2SC=NC2=C1	REAL250004910621	0	30	-1.0	-55.97	287.81	2.38	-53.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004910622	0	34	-1.0	-57.08	306.98	3.35	-53.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004910623	0	32	-1.0	-53.14	289.10	4.09	-49.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1Cl	REAL250004910624	0	32	-1.0	-54.77	303.35	4.52	-50.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004910625	0	32	-1.0	-51.79	295.51	4.16	-47.63
COC1=CC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910626	0	33	-1.0	-53.18	304.89	3.79	-49.39
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004910627	0	41	-1.0	-52.44	328.11	3.96	-48.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004910628	0	38	-1.0	-51.35	299.78	4.14	-47.21
COC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCCCC1	REAL250004910629	0	41	-1.0	-51.12	315.90	2.82	-48.30
CC(=O)NC(C)(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)C	REAL250004910630	0	40	-1.0	-57.36	320.25	1.59	-55.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004910631	0	38	-1.0	-55.83	316.61	5.51	-50.32
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004910632	0	38	-1.0	-53.99	323.23	5.48	-48.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004910633	0	36	-1.0	-52.70	317.48	3.98	-48.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004910634	0	31	-1.0	-49.86	283.54	1.15	-48.71
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910635	0	30	-1.0	-49.33	275.30	1.55	-47.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=C(Cl)C=NN1C	REAL250004910636	0	31	-1.0	-48.88	296.81	1.61	-47.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004910637	0	34	-1.0	-59.02	298.69	1.76	-57.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004910638	0	38	-1.0	-50.44	306.52	4.42	-46.02
CC1=NSC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910639	0	27	-1.0	-48.26	264.53	1.14	-47.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004910640	0	31	-1.0	-68.85	283.31	4.11	-64.74
CC1=CC=CN2N=C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)C=C12	REAL250004910641	0	34	-1.0	-63.16	307.06	3.16	-60.00
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004910642	0	33	-1.0	-49.10	300.94	1.03	-48.07
CCOCCOCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910643	0	38	-1.0	-49.47	330.17	0.86	-48.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1(C)CCOCC1	REAL250004910644	0	39	-1.0	-53.49	318.95	1.50	-51.99
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004910645	0	36	-1.0	-55.62	307.73	2.34	-53.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004910646	0	35	-1.0	-50.24	293.27	-0.45	-50.69
CC1=CSC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910647	0	31	-1.0	-49.81	291.03	3.36	-46.45
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)(C)C	REAL250004910648	0	40	-1.0	-47.12	323.77	1.62	-45.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004910649	0	32	-1.0	-45.97	291.39	3.43	-42.54
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004910650	0	35	-1.0	-55.51	300.58	5.00	-50.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004910651	0	28	-1.0	-51.61	275.61	1.26	-50.35
COC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004910652	0	35	-1.0	-54.14	306.24	3.06	-51.08
COC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=CS1	REAL250004910653	0	29	-1.0	-60.20	277.86	2.23	-57.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004910654	0	32	-1.0	-50.09	287.89	3.43	-46.66
COCC1(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCC1	REAL250004910655	0	41	-1.0	-50.76	328.35	2.80	-47.96
C#CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCCO1	REAL250004910656	0	37	-1.0	-51.99	311.70	2.85	-49.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004910657	0	31	-1.0	-65.67	290.96	-0.47	-66.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004910658	0	34	-1.0	-50.38	296.54	0.88	-49.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004910659	0	29	-1.0	-50.89	269.75	1.77	-49.12
C[C@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910660	0	43	-1.0	-51.96	337.73	5.11	-46.85
CC1=CC(COCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NO1	REAL250004910661	0	34	-1.0	-52.38	309.84	2.03	-50.35
CCCN1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C)=N1	REAL250004910662	0	37	-1.0	-53.80	322.35	2.88	-50.92
CCCN1N=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1C	REAL250004910663	0	37	-1.0	-52.89	320.91	2.79	-50.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004910664	0	28	-1.0	-51.90	273.30	1.27	-50.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004910665	0	38	-1.0	-48.12	307.69	1.98	-46.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004910666	0	42	-1.0	-50.89	343.61	5.58	-45.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=C1	REAL250004910667	0	30	-1.0	-53.14	286.55	2.46	-50.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004910668	0	30	-1.0	-54.00	275.63	0.34	-53.66
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910669	0	35	-1.0	-54.06	304.41	4.88	-49.18
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004910670	0	41	-1.0	-53.61	314.16	4.09	-49.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004910671	0	39	-1.0	-48.31	314.20	3.18	-45.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004910672	0	37	-1.0	-50.92	317.59	3.73	-47.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004910673	0	29	-1.0	-51.70	280.62	1.46	-50.24
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)SC2=N1	REAL250004910674	0	31	-1.0	-47.87	297.62	3.37	-44.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004910675	0	30	-1.0	-48.05	275.55	1.79	-46.26
CC1=CC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910676	0	37	-1.0	-50.67	317.77	3.88	-46.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004910677	0	33	-1.0	-54.50	273.71	2.59	-51.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004910678	0	34	-1.0	-51.39	302.12	3.19	-48.20
CC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004910679	0	40	-1.0	-49.28	335.41	5.46	-43.82
CCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C(C)O1	REAL250004910680	0	34	-1.0	-54.19	300.93	3.26	-50.93
CCC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C(C)O1	REAL250004910681	0	34	-1.0	-53.36	300.93	3.26	-50.10
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910682	0	36	-1.0	-57.16	302.53	3.10	-54.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004910683	0	33	-1.0	-49.89	294.18	1.11	-48.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004910684	0	32	-1.0	-47.76	274.89	0.84	-46.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004910685	0	35	-1.0	-59.86	311.94	2.70	-57.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)NCC2	REAL250004910686	0	33	-1.0	-73.61	296.10	0.78	-72.83
COC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CCCOC1	REAL250004910687	0	39	-1.0	-52.44	317.78	1.82	-50.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004910688	0	35	-1.0	-60.37	310.41	4.76	-55.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004910689	0	31	-1.0	-57.23	288.66	3.38	-53.85
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910690	0	42	-1.0	-49.39	331.61	4.33	-45.06
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004910691	0	38	-1.0	-52.59	328.48	5.63	-46.96
CCCC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C(C)O1	REAL250004910692	0	37	-1.0	-52.86	322.43	4.04	-48.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004910693	0	34	-1.0	-60.22	303.14	2.45	-57.77
CCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)OC=N1	REAL250004910694	0	30	-1.0	-51.33	273.39	-1.09	-52.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004910695	0	34	-1.0	-56.95	299.71	0.30	-56.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004910696	0	39	-1.0	-51.71	328.27	3.49	-48.22
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004910697	0	32	-1.0	-55.06	293.11	1.49	-53.57
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=CS1	REAL250004910698	0	27	-1.0	-55.91	259.55	0.56	-55.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004910699	0	37	-1.0	-52.87	300.06	3.36	-49.51
CC(C)C1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N(C)N=C1	REAL250004910700	0	37	-1.0	-50.64	315.11	3.14	-47.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004910701	0	28	-1.0	-47.62	272.12	2.76	-44.86
CSC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)C	REAL250004910702	0	34	-1.0	-50.71	293.04	2.72	-47.99
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004910703	0	30	-1.0	-48.34	284.45	-3.93	-52.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C2CCC2)=NN1C	REAL250004910704	0	38	-1.0	-50.30	323.06	3.69	-46.61
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC(C)=N1	REAL250004910705	0	33	-1.0	-51.50	295.16	2.44	-49.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004910706	0	35	-1.0	-50.99	312.44	4.95	-46.04
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=C(F)C=C1	REAL250004910707	0	34	-1.0	-48.22	302.48	4.18	-44.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004910708	0	34	-1.0	-54.87	294.31	3.16	-51.71
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(F)(F)F	REAL250004910709	0	34	-1.0	-47.90	299.23	3.43	-44.47
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=C1	REAL250004910710	0	37	-1.0	-55.44	324.05	2.15	-53.29
COCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCO1	REAL250004910711	0	36	-1.0	-55.26	307.35	0.12	-55.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2(C)C	REAL250004910712	0	41	-1.0	-53.61	314.16	4.09	-49.52
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910713	0	32	-1.0	-59.83	283.91	2.21	-57.62
C#CC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCC1	REAL250004910714	0	33	-1.0	-52.54	287.36	3.39	-49.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1=NN(C)C=C1	REAL250004910715	0	37	-1.0	-57.16	319.94	2.36	-54.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004910716	0	32	-1.0	-54.12	284.97	2.76	-51.36
CCC1=NN(C)C(CC)=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910717	0	40	-1.0	-57.26	345.79	3.13	-54.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004910718	0	31	-1.0	-49.97	290.39	2.27	-47.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004910719	0	31	-1.0	-47.13	281.79	1.17	-45.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004910720	0	38	-1.0	-53.53	301.76	3.94	-49.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004910721	0	30	-1.0	-50.09	278.82	3.39	-46.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004910722	0	36	-1.0	-51.65	289.14	1.59	-50.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004910723	0	32	-1.0	-49.53	294.54	1.71	-47.82
CC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910724	0	31	-1.0	-54.53	290.71	4.13	-50.40
CCC(CCOC)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910725	0	37	-1.0	-50.94	307.36	2.22	-48.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004910726	0	31	-1.0	-50.32	280.20	1.11	-49.21
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004910727	0	31	-1.0	-46.85	284.13	2.13	-44.72
CCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=CS1	REAL250004910728	0	30	-1.0	-56.37	281.02	1.33	-55.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004910729	0	28	-1.0	-54.84	273.35	2.63	-52.21
CC1=NC=C(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004910730	0	33	-1.0	-48.73	307.27	2.32	-46.41
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2C1	REAL250004910731	0	38	-1.0	-53.15	320.80	5.18	-47.97
CCCN1C=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004910732	0	34	-1.0	-60.83	303.46	2.27	-58.56
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910733	0	37	-1.0	-50.68	315.66	3.41	-47.27
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910734	0	30	-1.0	-44.09	273.81	2.25	-41.84
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910735	0	32	-1.0	-55.66	281.80	3.82	-51.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004910736	0	34	-1.0	-49.09	293.77	3.08	-46.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004910737	0	32	-1.0	-45.09	283.86	3.31	-41.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004910738	0	35	-1.0	-55.91	302.73	3.58	-52.33
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004910739	0	34	-1.0	-56.23	287.15	-3.39	-59.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004910740	0	32	-1.0	-50.16	282.10	-0.90	-51.06
CCC1CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC1=O	REAL250004910741	0	39	-1.0	-46.26	314.35	3.40	-42.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=C1F	REAL250004910742	0	31	-1.0	-62.60	292.19	3.18	-59.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCOCC2	REAL250004910743	0	37	-1.0	-47.36	317.62	2.19	-45.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004910744	0	33	-1.0	-47.81	296.78	3.55	-44.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004910745	0	36	-1.0	-50.13	301.66	1.73	-48.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004910746	0	34	-1.0	-59.25	298.14	2.96	-56.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CNC(=O)CC1(C)C	REAL250004910747	0	38	-1.0	-46.55	308.70	0.04	-46.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004910748	0	35	-1.0	-56.96	301.26	3.54	-53.42
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004910749	0	40	-1.0	-51.60	320.16	4.17	-47.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004910750	0	38	-1.0	-52.33	307.41	4.16	-48.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004910751	0	34	-1.0	-58.28	302.46	3.11	-55.17
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910752	0	31	-1.0	-57.07	279.43	1.60	-55.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN2CCNC(=O)C2=C1	REAL250004910753	0	33	-1.0	-63.90	299.80	-1.76	-65.66
CC(=O)OCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910754	0	33	-1.0	-51.11	297.67	2.33	-48.78
CC(=O)NC(CC(C)C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910755	0	40	-1.0	-60.81	330.64	2.24	-58.57
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004910756	0	36	-1.0	-51.34	317.70	0.47	-50.87
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004910757	0	33	-1.0	-48.86	297.48	0.39	-48.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C2COC2)N=N1	REAL250004910758	0	32	-1.0	-52.81	292.20	-1.71	-54.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004910759	0	31	-1.0	-58.54	288.55	1.65	-56.89
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004910760	0	33	-1.0	-47.53	301.83	2.55	-44.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12OC3C4COCC3C1C42	REAL250004910761	0	36	-1.0	-57.95	302.23	0.66	-57.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004910762	0	33	-1.0	-52.34	284.42	2.07	-50.27
CC1=NC=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004910763	0	30	-1.0	-50.24	285.88	1.55	-48.69
CCCC(CC)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910764	0	39	-1.0	-50.01	311.33	3.82	-46.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004910765	0	30	-1.0	-53.10	285.80	2.52	-50.58
CC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)C2=C1	REAL250004910766	0	34	-1.0	-58.51	306.31	3.90	-54.61
CC1=CC=C2C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)=COC2=C1	REAL250004910767	0	34	-1.0	-57.08	306.27	3.91	-53.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004910768	0	29	-1.0	-50.25	275.13	2.99	-47.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004910769	0	31	-1.0	-48.42	289.50	3.67	-44.75
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910770	0	33	-1.0	-45.24	303.42	-0.81	-46.05
COCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)OC=C1	REAL250004910771	0	32	-1.0	-52.78	291.45	0.70	-52.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004910772	0	33	-1.0	-56.12	305.80	0.96	-55.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=C(S1)N(C)N=C2	REAL250004910773	0	31	-1.0	-52.45	297.58	2.02	-50.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004910774	0	39	-1.0	-48.59	286.47	4.90	-43.69
COC1=CN=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910775	0	31	-1.0	-51.80	281.33	0.47	-51.33
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004910776	0	30	-1.0	-49.70	270.85	-2.06	-51.76
CC1=CNC(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004910777	0	34	-1.0	-52.03	301.86	1.66	-50.37
COC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CC(F)(F)C1	REAL250004910778	0	35	-1.0	-51.05	307.25	2.68	-48.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004910779	0	36	-1.0	-51.72	306.70	1.09	-50.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004910780	0	43	-1.0	-52.02	332.77	4.36	-47.66
CC1=CC(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NN1C	REAL250004910781	0	37	-1.0	-54.92	323.71	2.58	-52.34
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004910782	0	28	-1.0	-52.64	267.11	0.61	-52.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004910783	0	31	-1.0	-48.61	276.22	2.63	-45.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004910784	0	37	-1.0	-57.13	305.48	3.13	-54.00
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004910785	0	33	-1.0	-52.21	299.03	0.48	-51.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004910786	0	26	-1.0	-53.42	265.05	0.78	-52.64
CCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=NN1CC	REAL250004910787	0	37	-1.0	-54.33	315.68	2.58	-51.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1F	REAL250004910788	0	32	-1.0	-49.47	305.41	4.00	-45.47
CCC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CC1	REAL250004910789	0	37	-1.0	-50.10	307.69	4.04	-46.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004910790	0	36	-1.0	-55.10	310.51	3.08	-52.02
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1F	REAL250004910791	0	33	-1.0	-56.37	304.05	3.56	-52.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004910792	0	33	-1.0	-55.06	289.74	-1.20	-56.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004910793	0	33	-1.0	-44.02	289.23	0.62	-43.40
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910794	0	32	-1.0	-52.09	289.58	-0.26	-52.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004910795	0	33	-1.0	-51.73	301.81	1.52	-50.21
CCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004910796	0	31	-1.0	-59.62	297.08	2.01	-57.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004910797	0	30	-1.0	-51.77	281.45	2.40	-49.37
CCC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CCOCC1	REAL250004910798	0	41	-1.0	-48.35	322.42	3.19	-45.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004910799	0	30	-1.0	-47.87	277.18	-1.23	-49.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004910800	0	38	-1.0	-50.37	318.67	0.57	-49.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004910801	0	34	-1.0	-49.76	300.80	2.98	-46.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004910802	0	37	-1.0	-48.75	310.12	3.97	-44.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004910803	0	36	-1.0	-58.87	299.50	2.84	-56.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004910804	0	33	-1.0	-65.11	298.99	0.48	-64.63
COC1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)C[C@H]12	REAL250004910805	0	39	-1.0	-51.13	320.78	2.58	-48.55
CC1=CC2=C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)C=CC=C2O1	REAL250004910806	0	34	-1.0	-59.42	303.82	4.11	-55.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004910807	0	35	-1.0	-52.90	298.99	4.87	-48.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2(C)C	REAL250004910808	0	44	-1.0	-51.42	331.88	4.79	-46.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004910809	0	41	-1.0	-51.21	325.16	4.79	-46.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004910810	0	31	-1.0	-55.78	289.43	4.28	-51.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004910811	0	31	-1.0	-55.25	293.68	4.37	-50.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004910812	0	37	-1.0	-52.42	302.14	3.62	-48.80
CCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C)=CO1	REAL250004910813	0	34	-1.0	-56.63	304.55	3.12	-53.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004910814	0	38	-1.0	-54.63	302.57	4.08	-50.55
COC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC(C)=N1	REAL250004910815	0	34	-1.0	-50.64	305.75	0.32	-50.32
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910816	0	40	-1.0	-47.11	320.25	1.94	-45.17
CCSC(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910817	0	31	-1.0	-51.99	282.24	2.48	-49.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004910818	0	33	-1.0	-53.63	284.14	0.50	-53.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004910819	0	36	-1.0	-46.67	296.10	2.95	-43.72
CCC1(C)CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004910820	0	37	-1.0	-51.67	303.39	3.61	-48.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004910821	0	28	-1.0	-46.15	274.95	2.63	-43.52
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(F)F	REAL250004910822	0	30	-1.0	-46.93	268.64	2.16	-44.77
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C(C)C=N1	REAL250004910823	0	33	-1.0	-49.92	289.76	2.44	-47.48
CC1=CC(F)=CC(C(C)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910824	0	37	-1.0	-52.38	323.90	4.82	-47.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004910825	0	35	-1.0	-56.28	299.51	2.48	-53.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004910826	0	34	-1.0	-53.41	297.31	3.08	-50.33
CC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910827	0	36	-1.0	-46.93	315.53	3.24	-43.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004910828	0	38	-1.0	-55.73	309.35	2.50	-53.23
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N1C	REAL250004910829	0	36	-1.0	-53.99	315.97	3.23	-50.76
CCC1=NC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C)=N1	REAL250004910830	0	35	-1.0	-46.32	306.49	2.16	-44.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004910831	0	39	-1.0	-52.83	309.84	2.22	-50.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004910832	0	35	-1.0	-52.31	297.76	3.87	-48.44
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NC(C)=N1	REAL250004910833	0	32	-1.0	-52.75	291.15	1.45	-51.30
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004910834	0	39	-1.0	-51.65	321.93	3.30	-48.35
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=NS1	REAL250004910835	0	27	-1.0	-46.71	259.93	1.37	-45.34
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2COC(C)(C)C2=NN1	REAL250004910836	0	36	-1.0	-48.07	315.40	-0.10	-48.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004910837	0	30	-1.0	-53.23	281.32	0.74	-52.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C2CCCC2)N=C1	REAL250004910838	0	38	-1.0	-52.87	324.04	3.34	-49.53
CCCC1=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CS1	REAL250004910839	0	33	-1.0	-56.53	307.42	2.07	-54.46
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1Cl	REAL250004910840	0	31	-1.0	-48.73	292.56	2.24	-46.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004910841	0	27	-1.0	-41.68	264.47	1.19	-40.49
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910842	0	31	-1.0	-52.48	286.57	1.13	-51.35
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910843	0	34	-1.0	-58.35	300.03	3.44	-54.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004910844	0	35	-1.0	-52.91	298.97	4.86	-48.05
COC1=CC=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1F	REAL250004910845	0	31	-1.0	-62.71	286.79	0.48	-62.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004910846	0	29	-1.0	-67.76	281.39	1.24	-66.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004910847	0	33	-1.0	-57.63	292.62	2.84	-54.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004910848	0	36	-1.0	-49.80	296.54	1.81	-47.99
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004910849	0	33	-1.0	-52.60	302.91	1.13	-51.47
CC1=CC(=O)N(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004910850	0	36	-1.0	-54.15	321.01	2.98	-51.17
CCN1C=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004910851	0	30	-1.0	-64.02	276.95	2.15	-61.87
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004910852	0	29	-1.0	-49.45	276.87	1.75	-47.70
CC(C)CC(F)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910853	0	33	-1.0	-48.33	284.07	2.65	-45.68
C=C(Cl)CCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910854	0	28	-1.0	-47.30	270.49	2.45	-44.85
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910855	0	37	-1.0	-50.68	305.78	3.95	-46.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004910856	0	37	-1.0	-49.50	310.32	4.22	-45.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004910857	0	37	0.0	-54.28	300.28	2.90	-51.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004910857	1	37	0.0	-41.96	294.06	3.09	-38.87
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910858	0	34	-1.0	-45.61	297.89	3.38	-42.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CCOC1=CC=CC=C1	REAL250004910859	0	36	-1.0	-53.20	322.30	3.80	-49.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004910860	0	30	-1.0	-52.19	279.10	0.27	-51.92
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910861	0	37	-1.0	-47.43	301.51	3.49	-43.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004910862	0	41	-1.0	-53.57	336.49	2.99	-50.58
CCC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CCC1	REAL250004910863	0	40	-1.0	-50.52	319.40	4.40	-46.12
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910864	0	34	-1.0	-52.19	301.82	2.83	-49.36
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910865	0	34	-1.0	-50.92	301.96	2.87	-48.05
CC(=CC1=CC=CS1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910866	0	32	-1.0	-52.27	290.87	3.66	-48.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004910867	0	38	-1.0	-45.62	280.89	3.96	-41.66
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004910868	0	33	-1.0	-44.56	285.16	2.05	-42.51
CCCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)OC=N1	REAL250004910869	0	33	-1.0	-51.78	294.88	-0.31	-52.09
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004910870	0	33	-1.0	-57.45	290.26	2.32	-55.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004910871	0	34	-1.0	-49.26	296.70	1.20	-48.06
CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004910872	0	40	-1.0	-50.23	343.56	5.80	-44.43
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC1=O	REAL250004910873	0	37	-1.0	-60.29	317.33	3.28	-57.01
C=CC1(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCOCC1	REAL250004910874	0	39	-1.0	-47.17	307.27	1.92	-45.25
CC(=CC1=CC=C(F)C=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910875	0	35	-1.0	-50.38	310.18	4.78	-45.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CF)C=C1	REAL250004910876	0	33	-1.0	-56.59	305.58	3.63	-52.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004910877	0	31	-1.0	-61.12	280.57	1.19	-59.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCC(C)(C)CC1	REAL250004910878	0	43	-1.0	-52.64	328.66	4.35	-48.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004910879	0	33	-1.0	-49.43	285.26	1.02	-48.41
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C#N)CC1C(F)(F)F	REAL250004910880	0	29	-1.0	-43.72	285.37	2.45	-41.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004910881	0	36	-1.0	-54.55	291.60	1.71	-52.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004910882	0	37	-1.0	-55.04	299.98	1.05	-53.99
CC(=O)CC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCC1	REAL250004910883	0	39	-1.0	-63.03	321.74	3.61	-59.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004910884	0	39	-1.0	-49.25	320.14	3.22	-46.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004910885	0	38	-1.0	-48.69	319.18	4.11	-44.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCN2C=NC=C2C1	REAL250004910886	0	38	-1.0	-54.65	317.77	4.47	-50.18
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004910887	0	32	-1.0	-49.57	296.97	1.65	-47.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004910888	0	37	-1.0	-53.24	308.91	3.62	-49.62
CC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)=C12	REAL250004910889	0	34	-1.0	-58.83	296.84	3.25	-55.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004910890	0	30	-1.0	-60.61	276.86	1.64	-58.97
CC1=C2N=C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)C=CN2N=C1	REAL250004910891	0	33	-1.0	-53.04	301.92	2.46	-50.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004910892	0	30	-1.0	-61.25	286.77	3.15	-58.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004910893	0	30	-1.0	-54.72	286.86	2.01	-52.71
C#CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCC1	REAL250004910894	0	36	-1.0	-53.36	304.80	4.60	-48.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004910895	0	32	-1.0	-47.78	285.89	0.96	-46.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004910896	0	31	-1.0	-46.62	282.88	3.66	-42.96
CC1=C(C#N)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C(C)S1	REAL250004910897	0	32	-1.0	-61.04	309.85	3.51	-57.53
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910898	0	34	-1.0	-55.90	304.11	3.11	-52.79
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C([N+](=O)[O-])=C1	REAL250004910899	0	33	-1.0	-63.15	302.43	5.12	-58.03
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910900	0	31	-1.0	-53.06	285.34	3.23	-49.83
CC(C)C1CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004910901	0	37	-1.0	-51.38	307.63	3.84	-47.54
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NNC1=O	REAL250004910902	0	30	-1.0	-45.85	277.74	-0.96	-46.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004910903	0	30	-1.0	-63.84	278.73	1.21	-62.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC(C)C(C)C1	REAL250004910904	0	43	-1.0	-50.16	330.01	4.68	-45.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004910905	0	32	-1.0	-54.42	288.53	1.37	-53.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004910906	0	29	-1.0	-48.30	268.80	1.59	-46.71
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004910907	0	32	-1.0	-53.14	289.10	4.09	-49.05
COC(=O)C1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1C	REAL250004910908	0	34	-1.0	-48.80	298.13	2.97	-45.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CSC2=CN=CN21	REAL250004910909	0	28	-1.0	-46.41	272.05	3.30	-43.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC2=C1N(C)N=N2	REAL250004910910	0	37	-1.0	-48.97	312.58	1.28	-47.69
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1F	REAL250004910911	0	37	-1.0	-60.45	320.15	4.92	-55.53
CC(C)C1=CC=C(F)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910912	0	37	-1.0	-58.44	321.50	4.96	-53.48
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910913	0	31	-1.0	-44.58	288.96	2.10	-42.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004910914	0	36	-1.0	-53.28	317.64	0.64	-52.64
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004910915	0	33	-1.0	-54.02	296.07	4.66	-49.36
COCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC=CCC1	REAL250004910916	0	39	-1.0	-54.38	322.18	2.50	-51.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004910917	0	33	-1.0	-53.56	285.07	1.08	-52.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004910918	0	36	-1.0	-51.84	298.60	2.85	-48.99
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004910919	0	30	-1.0	-66.79	275.29	1.82	-64.97
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910920	0	43	-1.0	-50.64	346.60	5.14	-45.50
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910921	0	40	-1.0	-49.83	325.58	4.95	-44.88
CC(C)COC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)C	REAL250004910922	0	43	-1.0	-53.20	354.23	4.47	-48.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004910923	0	30	-1.0	-57.46	276.90	4.16	-53.30
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2C	REAL250004910924	0	36	-1.0	-48.79	301.19	2.03	-46.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004910925	0	34	-1.0	-49.69	286.39	1.44	-48.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004910926	0	34	-1.0	-48.15	300.22	3.24	-44.91
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910927	0	30	-1.0	-56.30	284.04	4.19	-52.11
C[C@@H](C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=C(F)C=C1	REAL250004910928	0	34	-1.0	-48.24	302.49	4.16	-44.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004910929	0	38	-1.0	-53.46	322.82	5.37	-48.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004910930	0	36	-1.0	-50.15	290.78	1.54	-48.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004910931	0	33	-1.0	-54.28	279.31	1.13	-53.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004910932	0	36	-1.0	-50.33	300.79	1.64	-48.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004910933	0	32	-1.0	-55.01	284.62	3.34	-51.67
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004910934	0	32	-1.0	-59.39	290.95	1.58	-57.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004910935	0	32	-1.0	-46.79	285.05	2.74	-44.05
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004910937	0	37	-1.0	-51.71	326.95	1.15	-50.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1COCC2	REAL250004910938	0	36	-1.0	-62.30	312.68	0.62	-61.68
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910939	0	37	-1.0	-51.82	317.48	4.76	-47.06
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004910940	0	34	-1.0	-48.15	300.15	0.36	-47.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004910941	0	35	-1.0	-50.31	291.25	3.73	-46.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004910942	0	34	-1.0	-48.13	295.41	3.32	-44.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)N1C	REAL250004910943	0	32	-1.0	-53.95	297.62	4.05	-49.90
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=NN1C1CCC1	REAL250004910944	0	38	-1.0	-53.83	324.82	3.35	-50.48
COCCOCC=CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910945	0	36	-1.0	-55.52	321.57	0.48	-55.04
CC1=CCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004910946	0	35	-1.0	-50.56	293.72	3.65	-46.91
CC[C@H](CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)C	REAL250004910947	0	39	-1.0	-49.82	307.52	3.58	-46.24
CC1=C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC=C1	REAL250004910948	0	31	-1.0	-50.03	287.79	3.24	-46.79
CCC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)N1C=NC=N1	REAL250004910949	0	33	-1.0	-44.13	287.61	3.74	-40.39
CC1=NN(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C)=C1C	REAL250004910950	0	37	-1.0	-55.79	321.75	2.67	-53.12
C#CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCOC1	REAL250004910951	0	34	-1.0	-50.18	294.97	1.92	-48.26
CC(=O)C1=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CS1	REAL250004910952	0	29	-1.0	-61.90	288.33	0.43	-61.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004910953	0	33	-1.0	-53.61	287.69	1.62	-51.99
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004910954	0	31	-1.0	-52.47	283.93	2.78	-49.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004910955	0	34	-1.0	-49.26	291.10	3.85	-45.41
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCC(C)(C)O1	REAL250004910956	0	41	-1.0	-54.82	328.01	3.61	-51.21
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910957	0	35	-1.0	-51.35	304.35	2.04	-49.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004910958	0	34	-1.0	-52.62	294.62	3.03	-49.59
COC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=CN=C1	REAL250004910959	0	34	-1.0	-54.86	306.39	1.83	-53.03
CC1=CC(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC(C)=N1	REAL250004910960	0	39	-1.0	-49.07	338.67	3.84	-45.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004910961	0	34	-1.0	-50.53	305.21	1.18	-49.35
CC1=NN(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910962	0	38	-1.0	-54.27	324.64	3.25	-51.02
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910963	0	34	-1.0	-54.01	305.00	3.94	-50.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004910964	0	34	-1.0	-51.96	289.44	2.34	-49.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004910965	0	33	-1.0	-50.29	290.24	3.06	-47.23
CCN1N=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1C	REAL250004910966	0	33	-1.0	-55.59	293.62	0.52	-55.07
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CN(C)C1=O	REAL250004910967	0	34	-1.0	-48.41	302.25	2.44	-45.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004910968	0	37	-1.0	-49.43	310.13	3.96	-45.47
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910969	0	29	-1.0	-51.47	269.12	-0.02	-51.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004910970	0	34	-1.0	-52.64	296.78	3.44	-49.20
CC1=CC(Cl)=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)S1	REAL250004910971	0	28	-1.0	-52.80	283.51	3.19	-49.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004910972	0	30	-1.0	-50.38	274.29	-0.08	-50.46
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(Cl)=NC=C1C#N	REAL250004910973	0	28	-1.0	-48.78	286.37	1.86	-46.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004910974	0	33	-1.0	-74.76	293.36	1.77	-72.99
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004910975	0	38	-1.0	-54.08	331.28	5.99	-48.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004910976	0	26	-1.0	-53.28	254.69	0.36	-52.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004910977	0	37	-1.0	-52.49	314.76	3.67	-48.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004910978	0	35	-1.0	-49.77	302.28	3.77	-46.00
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004910979	0	38	-1.0	-51.08	303.19	1.73	-49.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004910980	0	30	-1.0	-49.38	274.14	4.28	-45.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=NN1C	REAL250004910981	0	31	-1.0	-48.53	283.66	2.02	-46.51
CC1=NN(C2CCC2)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910982	0	38	-1.0	-51.91	325.14	3.96	-47.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004910983	0	32	-1.0	-52.49	285.53	2.03	-50.46
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1OCCCC1(C)C	REAL250004910984	0	41	-1.0	-54.03	322.87	3.25	-50.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1COC(C)(C)O1	REAL250004910985	0	39	-1.0	-49.60	330.93	1.75	-47.85
CC1=NN(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=N1	REAL250004910986	0	29	-1.0	-51.72	271.48	-0.38	-52.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC(C)(CC1)CO2	REAL250004910987	0	39	-1.0	-54.79	313.91	2.36	-52.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004910988	0	31	-1.0	-56.34	283.97	3.34	-53.00
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004910989	0	34	-1.0	-68.64	298.74	1.41	-67.23
CCN1N=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004910990	0	34	-1.0	-61.96	301.79	2.00	-59.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004910991	0	35	-1.0	-50.37	292.91	3.97	-46.40
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004910992	0	35	-1.0	-55.85	303.30	4.57	-51.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CN(C(C)(C)C)N=C1	REAL250004910993	0	40	-1.0	-53.37	341.94	3.38	-49.99
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004910994	0	30	-1.0	-50.77	278.62	1.49	-49.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004910995	0	34	-1.0	-48.18	304.08	0.56	-47.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004910996	0	38	-1.0	-50.68	315.94	4.51	-46.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004910997	0	37	-1.0	-52.07	300.75	3.70	-48.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004910998	0	35	-1.0	-49.21	300.63	2.15	-47.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004910999	0	30	-1.0	-52.43	284.42	3.01	-49.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004911000	0	32	-1.0	-53.85	292.88	1.14	-52.71
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004911001	0	33	-1.0	-50.04	279.20	1.00	-49.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1(F)F	REAL250004911002	0	35	-1.0	-49.72	300.95	4.24	-45.48
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004911003	0	40	-1.0	-52.02	316.53	4.12	-47.90
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004911004	0	31	-1.0	-50.79	284.13	2.36	-48.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C(=O)NCCN2N=C1	REAL250004911005	0	33	-1.0	-67.36	295.20	-0.51	-67.87
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004911006	0	37	-1.0	-47.97	309.28	3.19	-44.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004911007	0	34	-1.0	-51.22	296.31	2.85	-48.37
CC1=CN2C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)=CN=C2S1	REAL250004911008	0	31	-1.0	-55.02	295.28	3.43	-51.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL250004911009	0	39	-1.0	-57.90	329.44	3.43	-54.47
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CCOC1	REAL250004911010	0	35	-1.0	-49.08	291.66	1.15	-47.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004911011	0	34	-1.0	-46.88	286.98	-0.77	-47.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2(CC(=O)C2)CC1	REAL250004911012	0	40	-1.0	-53.20	328.68	3.90	-49.30
CC1=CC=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004911013	0	30	-1.0	-57.85	274.13	1.76	-56.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004911014	0	35	-1.0	-55.48	289.61	1.99	-53.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004911015	0	39	-1.0	-51.71	328.27	3.49	-48.22
COC1CC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1(C)C	REAL250004911016	0	41	-1.0	-49.76	336.36	2.74	-47.02
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NN1C	REAL250004911017	0	31	-1.0	-61.77	279.98	1.13	-60.64
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004911018	0	35	-1.0	-48.34	307.06	3.97	-44.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004911019	0	35	-1.0	-47.13	297.01	3.83	-43.30
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C2	REAL250004911020	0	36	-1.0	-50.59	308.27	4.26	-46.33
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C2CCCC2)=NN1	REAL250004911021	0	38	-1.0	-48.19	322.92	2.40	-45.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004911022	0	32	-1.0	-54.94	278.46	3.06	-51.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004911023	0	33	-1.0	-56.57	302.50	1.68	-54.89
CC1=C(Cl)C=NN1CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004911024	0	31	-1.0	-50.33	296.62	1.95	-48.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004911025	0	33	-1.0	-71.40	299.57	1.62	-69.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004911026	0	35	-1.0	-52.67	305.53	0.52	-52.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004911027	0	38	-1.0	-51.20	302.73	4.10	-47.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004911028	0	36	-1.0	-52.09	311.11	5.13	-46.96
CCCOCCCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004911029	0	37	-1.0	-50.67	317.68	2.20	-48.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004911030	0	29	-1.0	-48.94	273.56	2.36	-46.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004911031	0	33	-1.0	-53.98	292.54	3.29	-50.69
CC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004911032	0	36	-1.0	-63.56	313.12	4.37	-59.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004911033	0	30	-1.0	-55.10	286.48	2.57	-52.53
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004911034	0	42	-1.0	-49.54	324.79	4.08	-45.46
COC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C2	REAL250004911035	0	39	-1.0	-50.46	328.18	2.70	-47.76
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)C[C@@H]12	REAL250004911036	0	33	-1.0	-57.07	291.52	1.57	-55.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004911037	0	38	-1.0	-49.14	307.07	1.93	-47.21
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004911038	0	38	-1.0	-64.16	311.39	0.42	-63.74
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CC1C(F)(F)F	REAL250004911039	0	31	-1.0	-46.53	281.95	2.91	-43.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004911040	0	41	-1.0	-52.71	317.28	4.78	-47.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12COC(C)(C1)CCC2	REAL250004911041	0	39	-1.0	-50.80	311.96	2.16	-48.64
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004911042	0	32	-1.0	-51.75	286.08	3.28	-48.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004911043	0	34	-1.0	-71.07	304.67	4.47	-66.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004911044	0	35	-1.0	-51.09	297.41	3.75	-47.34
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004911045	0	32	-1.0	-56.78	286.91	3.01	-53.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004911046	0	35	-1.0	-51.96	288.22	2.33	-49.63
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004911047	0	34	-1.0	-56.49	304.81	0.55	-55.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004911048	0	32	-1.0	-46.79	279.80	2.62	-44.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004911049	0	30	-1.0	-52.20	276.76	1.72	-50.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CN2C	REAL250004911050	0	38	-1.0	-63.63	319.75	4.56	-59.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004911051	0	35	-1.0	-50.42	299.33	4.05	-46.37
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004911052	0	34	-1.0	-51.93	301.36	1.67	-50.26
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004911053	0	39	-1.0	-50.48	314.91	3.83	-46.65
CC(C)N(C)C(=O)CCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004911054	0	40	-1.0	-50.47	334.53	2.38	-48.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004911055	0	28	-1.0	-46.69	286.19	3.14	-43.55
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004911056	0	35	-1.0	-50.32	294.22	3.45	-46.87
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)CC(F)(F)F	REAL250004911057	0	33	-1.0	-48.97	291.83	2.91	-46.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004911058	0	38	-1.0	-52.74	317.58	4.40	-48.34
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004911059	0	38	-1.0	-53.26	306.20	4.14	-49.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2OCC(C)C2=CC=C1	REAL250004911060	0	36	-1.0	-63.38	312.54	4.32	-59.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004911061	0	35	-1.0	-51.22	305.71	1.25	-49.97
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)CN12	REAL250004911062	0	34	-1.0	-46.77	298.03	3.01	-43.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004911063	0	36	-1.0	-51.82	302.24	1.71	-50.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004911064	0	31	-1.0	-58.30	281.18	3.58	-54.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004911065	0	41	-1.0	-53.05	316.71	4.53	-48.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004911066	0	30	-1.0	-58.04	289.58	2.48	-55.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004911067	0	41	-1.0	-49.71	327.80	4.88	-44.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004911068	0	36	-1.0	-49.58	302.24	0.06	-49.52
CC1=NC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1C#N	REAL250004911069	0	31	-1.0	-46.18	291.96	2.07	-44.11
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CC=C(C#N)C=C1	REAL250004911070	0	35	-1.0	-47.69	316.87	4.49	-43.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004911071	0	32	-1.0	-46.75	276.84	0.63	-46.12
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)O1	REAL250004911072	0	38	-1.0	-55.47	313.57	3.10	-52.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004911073	0	30	-1.0	-48.34	288.40	3.19	-45.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004911074	0	36	-1.0	-55.11	301.89	2.83	-52.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004911075	0	37	-1.0	-48.28	308.55	3.90	-44.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004911076	0	35	-1.0	-50.12	301.38	3.83	-46.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004911077	0	30	-1.0	-47.81	278.21	1.56	-46.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004911078	0	37	-1.0	-50.36	308.32	3.98	-46.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CSC1=CN(C)N=C1	REAL250004911079	0	32	-1.0	-51.40	302.88	1.87	-49.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004911080	0	39	-1.0	-55.07	322.62	3.39	-51.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004911081	0	34	-1.0	-53.54	306.26	4.57	-48.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004911082	0	32	-1.0	-49.21	291.60	3.59	-45.62
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)C=CC2=N1	REAL250004911083	0	34	-1.0	-48.75	305.04	4.16	-44.59
CC1=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C2C=CNC2=N1	REAL250004911084	0	33	-1.0	-59.36	298.78	1.90	-57.46
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)CC1	REAL250004911085	0	43	-1.0	-51.04	329.29	4.60	-46.44
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC1	REAL250004911086	0	43	-1.0	-52.06	330.67	4.68	-47.38
COC1=CN=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004911087	0	30	-1.0	-54.03	277.44	-0.72	-54.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004911088	0	31	-1.0	-49.71	283.15	2.92	-46.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CNC(=O)CC1C	REAL250004911089	0	35	-1.0	-53.49	291.41	-0.02	-53.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004911090	0	37	-1.0	-51.06	305.32	3.42	-47.64
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004911091	0	38	-1.0	-50.21	315.23	2.12	-48.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004911092	0	34	-1.0	-59.82	295.92	0.35	-59.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004911093	0	36	-1.0	-49.66	295.49	2.74	-46.92
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004911094	0	33	-1.0	-48.15	296.81	0.96	-47.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004911095	0	36	-1.0	-56.08	303.43	3.04	-53.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC(C)CC1	REAL250004911096	0	40	-1.0	-50.60	311.85	4.17	-46.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004911097	0	32	-1.0	-57.19	284.32	4.35	-52.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004911098	0	28	-1.0	-56.04	252.81	2.21	-53.83
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)N1C=CC(C2CC2)=N1	REAL250004911099	0	38	-1.0	-54.46	330.61	3.56	-50.90
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004911100	0	30	-1.0	-60.18	279.19	4.00	-56.18
COC(=O)C1CCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004911101	0	37	-1.0	-52.88	316.03	3.08	-49.80
CC1=NNC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1Cl	REAL250004911102	0	28	-1.0	-46.73	274.76	0.38	-46.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2=NC=CC=C2F)CC1	REAL250004911103	0	34	-1.0	-58.15	310.12	3.21	-54.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004911104	0	28	-1.0	-42.11	268.01	1.13	-40.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004911105	0	36	-1.0	-50.60	297.81	1.72	-48.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004911106	0	34	-1.0	-50.87	295.18	2.66	-48.21
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004911107	0	31	-1.0	-52.11	294.53	1.88	-50.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCCCNC1=O	REAL250004911108	0	38	-1.0	-44.34	299.71	0.44	-43.90
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004911109	0	33	-1.0	-52.95	285.21	2.30	-50.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004911110	0	38	-1.0	-52.53	314.22	4.55	-47.98
C#CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004911111	0	34	-1.0	-54.88	315.34	4.56	-50.32
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004911112	0	41	-1.0	-52.15	325.19	4.79	-47.36
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004911113	0	35	-1.0	-51.96	289.39	3.43	-48.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CCCCCCC21	REAL250004911114	0	44	-1.0	-54.49	331.24	5.16	-49.33
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004911115	0	33	-1.0	-55.21	290.26	2.26	-52.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCSC(C)C1	REAL250004911116	0	35	-1.0	-47.84	293.08	3.69	-44.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004911117	0	36	-1.0	-61.53	316.39	2.81	-58.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004911118	0	35	-1.0	-53.81	291.54	3.92	-49.89
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004911119	0	34	-1.0	-50.87	295.49	3.63	-47.24
COC12CCC(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)(CC1)C2	REAL250004911120	0	39	-1.0	-52.77	318.87	2.19	-50.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004911121	0	33	-1.0	-49.14	284.66	2.68	-46.46
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C2OC=NC2=C1	REAL250004911122	0	33	-1.0	-54.77	300.89	0.48	-54.29
COC1CC(CCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004911123	0	38	-1.0	-51.46	322.36	2.39	-49.07
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N2C=CC=CC2=N1	REAL250004911124	0	34	-1.0	-58.29	299.10	4.16	-54.13
CC(C)CC1=NC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=N1	REAL250004911125	0	38	-1.0	-52.27	330.16	2.85	-49.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)O1)C2	REAL250004911126	0	40	-1.0	-56.71	313.56	2.84	-53.87
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NO1	REAL250004911127	0	33	-1.0	-55.41	294.30	2.35	-53.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004911128	0	35	-1.0	-49.65	301.19	3.78	-45.87
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004911129	0	35	-1.0	-50.11	302.54	1.92	-48.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004911129	1	35	-1.0	-50.11	302.54	1.92	-48.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CC(C)OC(C)C1	REAL250004911130	0	41	-1.0	-51.36	328.58	2.63	-48.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004911131	0	30	-1.0	-49.51	277.23	0.76	-48.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004911132	0	34	-1.0	-66.99	305.54	1.77	-65.22
COCC(C)(O)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004911133	0	35	-1.0	-46.31	295.92	-0.65	-46.96
CCC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=CS1	REAL250004911134	0	31	-1.0	-52.83	286.34	3.35	-49.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004911135	0	37	0.0	-57.11	304.31	3.05	-54.06
CCCCN1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=N1	REAL250004911136	0	36	-1.0	-53.82	320.71	1.60	-52.22
COC(=O)[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1(C)C	REAL250004911137	0	37	-1.0	-53.13	316.74	3.11	-50.02
CCCC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NN1C	REAL250004911138	0	37	-1.0	-60.75	323.52	2.66	-58.09
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004911139	0	37	-1.0	-49.66	320.59	3.27	-46.39
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004911140	0	43	0.0	-53.29	328.03	3.94	-49.35
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=NO1	REAL250004911141	0	36	-1.0	-54.21	317.03	3.08	-51.13
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004911142	0	34	-1.0	-55.25	304.87	3.17	-52.08
CC1=[NH+]C=C2C=CC(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)=CN21	REAL250004911143	0	34	-1.0	-49.77	305.22	4.21	-45.56
CC1=NC=C2C=CC(C(=O)[N-]S(=O)(=O)[C@@H]3C[C@H]3C)=CN21	REAL250004911143	1	34	-1.0	-49.77	305.22	4.21	-45.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004911144	0	35	-1.0	-51.16	305.72	1.25	-49.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004911145	0	35	-1.0	-49.15	299.11	1.42	-47.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004911146	0	33	-1.0	-50.19	283.00	2.39	-47.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004911147	0	33	-1.0	-46.57	286.64	2.98	-43.59
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004911148	0	39	-1.0	-48.56	322.09	2.63	-45.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004911149	0	35	-1.0	-47.04	297.36	-0.60	-47.64
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004911150	0	33	-1.0	-51.10	286.70	-0.41	-51.51
CC1=C(C(N)=O)C=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004911151	0	35	-1.0	-61.55	301.45	0.41	-61.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC(C)OC1C	REAL250004911152	0	38	-1.0	-48.75	316.07	2.17	-46.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004911153	0	25	-1.0	-48.98	256.58	1.52	-47.46
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004911154	0	30	-1.0	-53.57	286.55	2.82	-50.75
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC(F)=C1	REAL250004911155	0	28	-1.0	-46.82	271.28	2.68	-44.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004911156	0	34	-1.0	-47.26	294.81	3.32	-43.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004911157	0	33	-1.0	-71.40	299.57	1.62	-69.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004911158	0	34	-1.0	-57.68	302.08	3.20	-54.48
COC1=NC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(C)=N1	REAL250004911159	0	33	-1.0	-45.41	295.26	-1.72	-47.13
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004911160	0	36	-1.0	-48.82	311.94	3.08	-45.74
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004911161	0	33	-1.0	-53.35	276.91	3.54	-49.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004911162	0	35	-1.0	-49.78	301.32	3.75	-46.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004911163	0	34	-1.0	-61.58	293.66	3.69	-57.89
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CN1C	REAL250004911164	0	32	-1.0	-60.20	285.15	2.98	-57.22
CCC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C(F)=C1	REAL250004911165	0	34	-1.0	-58.11	304.22	4.50	-53.61
CCOC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=CS1	REAL250004911166	0	32	-1.0	-60.76	299.70	3.15	-57.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004911167	0	37	0.0	-65.77	321.64	3.26	-62.51
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004911168	0	40	0.0	-51.51	317.93	3.59	-47.92
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004911168	1	40	0.0	-51.51	317.93	3.59	-47.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004911169	0	35	-1.0	-52.78	307.09	4.94	-47.84
CCC(=CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004911170	0	38	-1.0	-53.93	321.89	5.35	-48.58
CCC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004911171	0	43	0.0	-51.41	339.45	4.33	-47.08
CCC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004911171	1	43	0.0	-51.41	339.45	4.33	-47.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004911172	0	34	-1.0	-51.30	296.17	4.48	-46.82
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1=CC=CO1	REAL250004911173	0	22	-1.0	-51.52	250.79	0.68	-50.84
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1CC1	REAL250004911174	0	22	-1.0	-48.71	241.25	1.18	-47.53
CC(C)CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911175	0	27	-1.0	-46.93	268.93	1.77	-45.16
CCCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911176	0	30	-1.0	-47.04	295.20	2.72	-44.32
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1=COC=C1	REAL250004911177	0	22	-1.0	-51.58	251.08	0.68	-50.90
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1CCC1	REAL250004911178	0	25	-1.0	-48.57	257.47	1.68	-46.89
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1CCCC1	REAL250004911179	0	28	-1.0	-48.62	273.80	2.28	-46.34
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911180	0	30	-1.0	-45.65	283.90	2.28	-43.37
CCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911181	0	25	-1.0	-49.51	265.31	0.74	-48.77
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911182	0	25	-1.0	-49.26	260.14	1.70	-47.56
CC(C)CCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911183	0	30	-1.0	-47.31	291.30	2.46	-44.85
CSC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911184	0	25	-1.0	-49.25	272.32	1.40	-47.85
COCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911185	0	28	-1.0	-48.48	285.87	0.23	-48.25
CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911186	0	28	-1.0	-50.15	285.50	1.44	-48.71
CC1CC1C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911187	0	25	-1.0	-48.01	257.17	1.89	-46.12
CCC(CC)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911188	0	30	-1.0	-46.95	284.23	2.89	-44.06
CSCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911189	0	22	-1.0	-47.94	253.77	0.83	-47.11
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911190	0	27	-1.0	-47.88	269.41	1.70	-46.18
CSCCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911191	0	25	-1.0	-44.93	275.47	1.63	-43.30
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911192	0	27	-1.0	-47.89	271.14	1.59	-46.30
CC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911193	0	24	-1.0	-47.30	251.25	1.06	-46.24
CCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911194	0	27	-1.0	-47.00	273.70	1.94	-45.06
CCCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911195	0	24	-1.0	-46.93	252.24	1.16	-45.77
O=C(CC1CC1)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911196	0	25	-1.0	-47.61	261.64	1.94	-45.67
COC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911197	0	25	-1.0	-49.86	263.65	0.49	-49.37
COC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911198	0	25	-1.0	-49.86	263.65	0.49	-49.37
CC(C)OCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911199	0	28	-1.0	-49.82	285.55	1.48	-48.34
CCCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911200	0	28	-1.0	-49.32	286.81	1.54	-47.78
CCC(OC)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911201	0	28	-1.0	-48.86	284.79	1.33	-47.53
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911202	0	30	-1.0	-48.74	285.36	2.08	-46.66
COC(C)CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911203	0	28	-1.0	-49.21	283.52	1.02	-48.19
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911204	0	28	-1.0	-50.19	281.72	2.58	-47.61
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1=COC=N1	REAL250004911205	0	21	-1.0	-52.58	245.62	-2.80	-55.38
COCC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911206	0	28	-1.0	-45.33	284.09	0.16	-45.17
C=CCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911207	0	26	-1.0	-49.59	278.22	1.32	-48.27
C=CCCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911208	0	25	-1.0	-46.67	265.05	1.72	-44.95
O=C(CCC1CC1)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911209	0	28	-1.0	-47.02	283.85	2.73	-44.29
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911210	0	30	-1.0	-47.12	285.28	2.25	-44.87
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911211	0	28	-1.0	-51.11	277.15	0.92	-50.19
CCCC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911212	0	30	-1.0	-47.89	290.91	2.45	-45.44
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1CC=CC1	REAL250004911213	0	26	-1.0	-48.03	266.28	2.17	-45.86
O=C(CC1CCC1)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911214	0	28	-1.0	-47.92	278.62	2.46	-45.46
CCC=CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911215	0	25	-1.0	-49.39	265.38	1.76	-47.63
CCC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)CC1	REAL250004911216	0	28	-1.0	-50.09	283.61	2.37	-47.72
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1=COCC1	REAL250004911217	0	24	-1.0	-49.46	258.46	0.26	-49.20
CC(C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1)C1CC1	REAL250004911218	0	28	-1.0	-47.58	281.23	2.53	-45.05
CCOCCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911219	0	28	-1.0	-45.11	286.27	0.43	-44.68
CC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)CCC1	REAL250004911220	0	28	-1.0	-49.50	276.10	2.20	-47.30
C=CCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911221	0	28	-1.0	-46.75	286.51	2.50	-44.25
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1=CCCC1	REAL250004911222	0	26	-1.0	-51.16	268.79	2.28	-48.88
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911223	0	26	-1.0	-50.98	269.91	2.40	-48.58
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911224	0	25	-1.0	-50.51	261.14	1.76	-48.75
CC1CC(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)C1	REAL250004911225	0	28	-1.0	-48.47	277.17	2.28	-46.19
CC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)CC1	REAL250004911226	0	25	-1.0	-49.10	260.95	1.85	-47.25
CSC=CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911227	0	23	-1.0	-48.45	266.36	1.31	-47.14
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911228	0	28	-1.0	-48.63	277.87	2.39	-46.24
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911229	0	28	-1.0	-48.67	277.86	2.39	-46.28
CC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)COC1	REAL250004911230	0	26	-1.0	-44.92	267.98	-0.47	-45.39
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911231	0	25	-1.0	-45.35	269.36	-1.91	-47.26
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911232	0	26	-1.0	-48.29	279.48	2.46	-45.83
CC1(CC(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)CC1	REAL250004911233	0	28	-1.0	-47.45	281.74	2.42	-45.03
CCC(C)CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911234	0	30	-1.0	-46.95	287.16	2.43	-44.52
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911235	0	25	-1.0	-49.28	262.60	1.85	-47.43
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911236	0	27	-1.0	-47.67	278.00	1.70	-45.97
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911237	0	25	-1.0	-49.26	262.63	1.85	-47.41
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1(F)CCC1	REAL250004911238	0	25	-1.0	-47.30	263.92	1.72	-45.58
CCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911239	0	21	-1.0	-46.79	230.74	0.40	-46.39
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911240	0	28	-1.0	-50.78	282.12	2.45	-48.33
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911241	0	28	-1.0	-49.22	284.00	2.62	-46.60
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911242	0	28	-1.0	-48.96	281.88	2.47	-46.49
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911243	0	28	-1.0	-47.85	279.93	1.99	-45.86
CCC1CC1C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911244	0	28	-1.0	-48.69	278.56	2.62	-46.07
N#CCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911245	0	25	-1.0	-50.35	273.06	1.68	-48.67
CC1CC1CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911246	0	28	-1.0	-47.69	281.01	2.57	-45.12
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1CC12CC2	REAL250004911247	0	26	-1.0	-49.73	273.70	2.65	-47.08
CC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)CC1F	REAL250004911248	0	25	-1.0	-44.81	267.16	1.93	-42.88
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1(F)CC1	REAL250004911249	0	22	-1.0	-47.08	247.92	1.23	-45.85
COC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)CC1	REAL250004911250	0	26	-1.0	-47.31	271.59	0.36	-46.95
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1(CF)CC1	REAL250004911251	0	25	-1.0	-51.71	265.10	2.25	-49.46
CCCC=CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911252	0	28	-1.0	-48.97	286.88	2.54	-46.43
CC(CF)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911253	0	24	-1.0	-42.59	257.08	1.17	-41.42
COCC=CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911254	0	26	-1.0	-50.07	277.65	0.04	-50.03
O=C(COC1CC1)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911255	0	26	-1.0	-50.37	275.68	1.53	-48.84
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1CCC1F	REAL250004911256	0	25	-1.0	-47.18	264.10	1.77	-45.41
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)[C@@H]1C[C@H]1CF	REAL250004911257	0	25	-1.0	-51.45	269.26	1.99	-49.46
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911258	0	27	-1.0	-43.03	276.13	1.68	-41.35
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911259	0	23	-1.0	-43.61	262.22	1.60	-42.01
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911260	0	23	-1.0	-55.88	258.20	1.48	-54.40
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911261	0	28	-1.0	-46.79	286.66	2.39	-44.40
CC(C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1)=C1CC1	REAL250004911262	0	26	-1.0	-50.98	275.60	2.72	-48.26
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1CC(F)C1	REAL250004911263	0	25	-1.0	-48.68	264.11	1.78	-46.90
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911264	0	24	-1.0	-46.05	258.67	1.20	-44.85
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911265	0	25	-1.0	-48.16	268.42	-2.77	-50.93
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1CC1F	REAL250004911266	0	22	-1.0	-44.30	248.05	1.27	-43.03
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911267	0	26	-1.0	-49.51	276.30	2.58	-46.93
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911268	0	25	-1.0	-49.28	262.60	1.85	-47.43
CCSCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911269	0	25	-1.0	-48.22	275.27	1.72	-46.50
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911270	0	25	-1.0	-49.85	263.68	0.48	-49.37
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)[C@H]1C	REAL250004911271	0	28	-1.0	-48.02	273.95	2.31	-45.71
C#CCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911272	0	24	-1.0	-51.62	271.10	1.28	-50.34
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004911273	0	24	-1.0	-50.51	264.09	2.34	-48.17
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)[C@H]1CC(=O)N1	REAL250004911274	0	23	-1.0	-46.27	255.11	-3.02	-49.29
O=C([N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1)C1CC1	REAL250004911275	0	35	-1.0	-49.82	309.41	2.31	-47.51
CC(C)CC(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004911276	0	40	-1.0	-48.02	337.12	2.88	-45.14
O=C([N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1)C1CCC1	REAL250004911277	0	38	-1.0	-49.69	325.63	2.80	-46.89
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004911278	0	38	-1.0	-50.57	328.39	2.83	-47.74
CC1CC1C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004911279	0	38	-1.0	-50.31	330.77	2.97	-47.34
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004911280	0	40	-1.0	-48.96	337.57	2.81	-46.15
CC(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004911281	0	31	-1.0	-47.71	278.58	0.70	-47.01
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004911282	0	40	-1.0	-49.19	339.33	2.71	-46.48
CC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004911283	0	37	-1.0	-48.44	319.44	2.18	-46.26
CCCCC(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004911284	0	40	-1.0	-48.26	341.89	3.06	-45.20
CCCC(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004911285	0	37	-1.0	-48.17	320.39	2.28	-45.89
O=C(CC1CC1)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004911286	0	38	-1.0	-48.77	329.83	3.05	-45.72
C=CCCC(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004911287	0	38	-1.0	-47.84	333.20	2.84	-45.00
CCC=CC(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004911288	0	38	-1.0	-50.40	333.57	2.88	-47.52
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004911289	0	38	-1.0	-51.45	329.33	2.88	-48.57
CC1(C(=O)[N-]S(=O)(=O)C2=CN(CC3CCC3)N=C2)CC1	REAL250004911290	0	38	-1.0	-50.33	329.09	2.97	-47.36
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004911291	0	38	-1.0	-50.38	330.79	2.97	-47.41
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004911292	0	38	-1.0	-50.31	330.88	2.97	-47.34
CCC(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004911293	0	34	-1.0	-47.94	298.89	1.51	-46.43
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004911294	0	38	-1.0	-50.38	330.79	2.97	-47.41
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004911295	0	38	-1.0	-50.58	308.26	2.68	-47.90
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004911296	0	33	-1.0	-51.44	287.64	3.18	-48.26
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004911297	0	31	-1.0	-53.53	274.73	2.82	-50.71
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004911298	0	31	-1.0	-50.48	265.19	3.32	-47.16
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004911299	0	34	-1.0	-54.80	292.67	4.95	-49.85
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004911300	0	36	-1.0	-48.16	292.78	3.87	-44.29
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004911301	0	40	-1.0	-50.12	316.74	5.04	-45.08
CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911302	0	39	-1.0	-48.60	319.05	4.82	-43.78
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004911303	0	31	-1.0	-52.53	283.36	3.74	-48.79
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)C=CO1	REAL250004911304	0	34	-1.0	-52.29	292.94	3.59	-48.70
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004911305	0	38	-1.0	-50.89	310.04	5.07	-45.82
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004911306	0	31	-1.0	-54.06	275.41	2.85	-51.21
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004911307	0	34	-1.0	-50.01	281.29	3.78	-46.23
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004911308	0	37	-1.0	-50.01	297.62	4.37	-45.64
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004911309	0	31	-1.0	-52.02	283.50	3.86	-48.16
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004911310	0	39	-1.0	-46.91	307.75	4.38	-42.53
CCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911311	0	34	-1.0	-51.09	289.13	2.84	-48.25
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911312	0	34	-1.0	-50.93	284.16	3.80	-47.13
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004911313	0	39	-1.0	-48.83	315.12	4.56	-44.27
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004911314	0	34	-1.0	-53.11	297.07	2.63	-50.48
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004911315	0	38	-1.0	-50.53	309.05	4.99	-45.54
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004911316	0	32	-1.0	-51.23	298.45	3.56	-47.67
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004911317	0	35	-1.0	-53.45	296.27	4.73	-48.72
CSC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911318	0	34	-1.0	-50.65	296.17	3.51	-47.14
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004911319	0	36	-1.0	-51.11	300.15	1.95	-49.16
COCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911320	0	37	-1.0	-50.15	309.73	2.33	-47.82
CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911321	0	37	-1.0	-51.68	309.12	3.57	-48.11
CCOCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911322	0	40	-1.0	-49.97	331.58	3.30	-46.67
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004911323	0	40	-1.0	-47.15	330.36	3.28	-43.87
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911324	0	35	-1.0	-58.02	297.55	3.35	-54.67
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004911325	0	38	-1.0	-51.71	320.80	4.42	-47.29
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004911326	0	40	-1.0	-50.38	318.23	5.19	-45.19
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004911327	0	34	-1.0	-50.79	286.46	3.95	-46.84
CCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911328	0	39	-1.0	-48.29	309.75	5.05	-43.24
CCCCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911329	0	42	-1.0	-48.34	340.55	5.60	-42.74
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911330	0	37	-1.0	-55.67	315.37	0.81	-54.86
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004911331	0	38	-1.0	-54.70	310.66	3.56	-51.14
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911332	0	38	-1.0	-48.82	320.65	3.18	-45.64
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911333	0	37	-1.0	-47.22	313.49	1.01	-46.21
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)O1	REAL250004911334	0	34	-1.0	-54.32	296.53	3.61	-50.71
C=CCSCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911335	0	35	-1.0	-49.79	311.90	4.38	-45.41
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)OC=C1	REAL250004911336	0	34	-1.0	-53.95	292.62	3.51	-50.44
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911337	0	37	-1.0	-50.44	310.90	2.51	-47.93
CSCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911338	0	31	-1.0	-49.43	277.62	2.93	-46.50
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911339	0	36	-1.0	-49.12	293.23	3.80	-45.32
CSCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911340	0	34	-1.0	-46.59	299.29	3.73	-42.86
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004911341	0	36	-1.0	-49.38	294.99	3.69	-45.69
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004911342	0	33	-1.0	-48.65	275.11	3.16	-45.49
CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911343	0	36	-1.0	-48.70	297.55	4.04	-44.66
CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911344	0	33	-1.0	-48.39	276.06	3.26	-45.13
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004911345	0	34	-1.0	-48.98	285.50	4.04	-44.94
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C)C1CC1	REAL250004911346	0	38	-1.0	-50.93	312.14	5.27	-45.66
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004911347	0	38	-1.0	-52.62	309.99	5.11	-47.51
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911348	0	34	-1.0	-51.28	287.50	2.59	-48.69
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911349	0	40	-1.0	-50.77	329.25	4.37	-46.40
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911350	0	40	-1.0	-50.40	327.19	5.38	-45.02
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911351	0	34	-1.0	-51.28	287.50	2.59	-48.69
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004911352	0	40	-1.0	-48.43	322.45	5.32	-43.11
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004911353	0	37	-1.0	-51.44	309.41	3.58	-47.86
C=CCCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911354	0	38	-1.0	-50.70	323.44	4.21	-46.49
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004911355	0	35	-1.0	-45.21	295.10	0.08	-45.13
CCCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911356	0	37	-1.0	-51.08	310.63	3.64	-47.44
COCCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911357	0	40	-1.0	-47.99	331.23	3.11	-44.88
CCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911358	0	37	-1.0	-50.35	308.57	3.43	-46.92
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004911359	0	34	-1.0	-47.40	291.13	3.04	-44.36
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911360	0	39	-1.0	-50.10	309.21	4.18	-45.92
COC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911361	0	37	-1.0	-50.51	307.37	3.12	-47.39
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911362	0	42	-1.0	-48.31	332.51	5.29	-43.02
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004911363	0	38	-1.0	-48.66	308.20	2.71	-45.95
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004911364	0	30	-1.0	-55.99	277.90	1.69	-54.30
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911365	0	37	-1.0	-52.04	305.36	4.59	-47.45
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)N=CO1	REAL250004911366	0	33	-1.0	-54.45	287.43	0.12	-54.33
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004911367	0	40	-1.0	-51.12	316.58	4.98	-46.14
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004911368	0	30	-1.0	-54.37	269.45	-0.70	-55.07
COCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911369	0	37	-1.0	-46.83	307.94	2.26	-44.57
C=CCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911370	0	35	-1.0	-51.37	302.04	3.42	-47.95
CCCCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911371	0	40	-1.0	-50.88	332.13	4.42	-46.46
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911372	0	34	-1.0	-48.23	288.87	3.82	-44.41
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004911373	0	37	-1.0	-49.61	308.15	4.88	-44.73
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004911374	0	39	-1.0	-48.44	309.13	4.35	-44.09
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004911375	0	42	-1.0	-47.54	321.02	4.72	-42.82
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911376	0	37	-1.0	-52.39	301.01	3.02	-49.37
CCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911377	0	39	-1.0	-49.37	314.73	4.55	-44.82
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004911378	0	42	-1.0	-49.09	331.29	4.95	-44.14
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004911379	0	35	-1.0	-49.66	290.21	4.32	-45.34
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004911380	0	38	-1.0	-48.93	308.89	2.59	-46.34
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004911381	0	37	-1.0	-50.37	302.93	4.62	-45.75
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911382	0	42	-1.0	-47.12	321.98	4.87	-42.25
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911383	0	34	-1.0	-51.10	289.23	3.87	-47.23
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)CC1	REAL250004911384	0	37	-1.0	-52.08	306.90	4.59	-47.49
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004911385	0	40	-1.0	-48.99	324.29	5.34	-43.65
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004911386	0	33	-1.0	-51.00	282.32	2.36	-48.64
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004911387	0	37	-1.0	-48.79	305.06	4.62	-44.17
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)CCC1	REAL250004911388	0	40	-1.0	-51.61	318.52	4.80	-46.81
CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911389	0	37	-1.0	-46.80	310.09	2.53	-44.27
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004911390	0	37	-1.0	-52.00	300.93	4.41	-47.59
C=CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911391	0	37	-1.0	-48.56	310.37	4.60	-43.96
CCCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)CC1	REAL250004911392	0	40	-1.0	-52.59	328.57	5.29	-47.30
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004911393	0	35	-1.0	-52.75	292.60	4.38	-48.37
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004911394	0	35	-1.0	-58.67	301.37	4.40	-54.27
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004911395	0	35	-1.0	-52.71	293.73	4.50	-48.21
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004911396	0	38	-1.0	-52.72	309.28	2.65	-50.07
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)COC1	REAL250004911397	0	38	-1.0	-51.76	310.19	2.47	-49.29
COCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911398	0	40	-1.0	-49.35	325.72	2.98	-46.37
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911399	0	40	-1.0	-51.37	319.22	5.19	-46.18
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911400	0	34	-1.0	-51.93	284.99	3.87	-48.06
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004911401	0	38	-1.0	-51.48	312.39	5.22	-46.26
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911402	0	42	-1.0	-49.02	325.37	5.06	-43.96
CCC(=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C)CC	REAL250004911403	0	40	-1.0	-50.22	323.98	5.35	-44.87
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004911404	0	40	-1.0	-52.72	320.17	4.84	-47.88
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004911405	0	35	-1.0	-45.99	299.81	4.13	-41.86
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004911406	0	37	-1.0	-50.53	302.34	4.47	-46.06
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004911407	0	34	-1.0	-50.94	284.89	4.00	-46.94
CSC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911408	0	32	-1.0	-50.16	290.21	3.41	-46.75
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004911409	0	37	-1.0	-51.62	302.44	4.54	-47.08
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911410	0	40	-1.0	-47.18	326.59	2.89	-44.29
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004911411	0	34	-1.0	-50.78	295.32	3.61	-47.17
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004911412	0	38	-1.0	-53.16	308.94	3.92	-49.24
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)CCC1	REAL250004911413	0	38	-1.0	-52.94	310.84	5.09	-47.85
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911414	0	40	-1.0	-51.80	330.17	4.39	-47.41
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004911415	0	37	-1.0	-50.15	301.68	4.49	-45.66
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004911416	0	35	-1.0	-52.50	292.00	1.67	-50.83
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004911417	0	40	-1.0	-51.20	318.48	5.02	-46.18
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004911418	0	40	-1.0	-52.07	323.44	3.97	-48.10
C#CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911419	0	38	-1.0	-48.40	324.83	5.34	-43.06
COCC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)CC1	REAL250004911420	0	38	-1.0	-53.95	315.75	3.76	-50.19
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)OC=N1	REAL250004911421	0	33	-1.0	-50.50	287.41	0.15	-50.35
C#CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911422	0	36	-1.0	-47.49	315.87	3.08	-44.41
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004911423	0	40	-1.0	-51.13	319.63	5.05	-46.08
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004911424	0	32	-1.0	-45.16	282.11	2.90	-42.26
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911425	0	42	-1.0	-50.72	325.15	4.66	-46.06
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004911426	0	36	-1.0	-51.40	299.27	2.69	-48.71
CC#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911427	0	38	-1.0	-50.86	325.16	5.52	-45.34
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004911428	0	38	-1.0	-46.87	308.03	2.29	-44.58
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004911429	0	38	-1.0	-51.18	308.69	5.00	-46.18
COC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)CCC1	REAL250004911430	0	38	-1.0	-50.05	309.03	2.81	-47.24
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911431	0	34	-1.0	-46.70	292.93	0.19	-46.51
COC(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911432	0	40	-1.0	-49.98	329.27	3.11	-46.87
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911433	0	42	-1.0	-48.64	327.14	4.98	-43.66
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911434	0	35	-1.0	-50.07	303.34	4.56	-45.51
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004911435	0	37	-1.0	-49.03	306.19	4.56	-44.47
CCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911436	0	39	-1.0	-48.34	311.01	4.53	-43.81
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004911437	0	34	-1.0	-52.28	287.23	4.00	-48.28
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)=CO1	REAL250004911438	0	34	-1.0	-54.37	297.31	3.68	-50.69
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004911439	0	34	-1.0	-56.41	293.65	1.93	-54.48
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004911440	0	38	-1.0	-49.56	309.73	2.61	-46.95
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004911441	0	36	-1.0	-46.72	297.04	3.90	-42.82
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004911442	0	34	-1.0	-50.17	295.31	3.44	-46.73
COC(C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C)C(C)C	REAL250004911443	0	40	-1.0	-50.91	326.39	3.99	-46.92
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004911444	0	37	-1.0	-49.32	304.65	4.45	-44.87
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004911445	0	34	-1.0	-51.71	286.93	4.01	-47.70
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911446	0	38	-1.0	-57.71	320.76	3.96	-53.75
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004911447	0	32	-1.0	-50.62	283.03	2.80	-47.82
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004911448	0	37	-1.0	-52.50	305.08	4.53	-47.97
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004911449	0	34	-1.0	-49.01	287.83	3.86	-45.15
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911450	0	42	-1.0	-49.32	336.23	5.33	-43.99
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004911451	0	33	-1.0	-43.50	286.26	1.67	-41.83
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911452	0	40	-1.0	-51.60	317.05	3.77	-47.83
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004911453	0	30	-1.0	-52.26	278.75	1.87	-50.39
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004911454	0	37	-1.0	-40.43	307.04	4.00	-36.43
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911455	0	40	-1.0	-48.91	318.02	2.78	-46.13
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004911456	0	33	-1.0	-47.43	288.72	3.53	-43.90
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911457	0	37	-1.0	-52.22	305.97	4.56	-47.66
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004911458	0	36	-1.0	-51.58	301.69	2.00	-49.58
COC(C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C)C1CC1	REAL250004911459	0	38	-1.0	-51.71	319.47	4.14	-47.57
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004911460	0	38	-1.0	-49.76	309.77	2.68	-47.08
CSC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)CC1	REAL250004911461	0	35	-1.0	-49.25	309.29	4.43	-44.82
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911462	0	42	-1.0	-48.80	333.35	5.21	-43.59
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004911463	0	40	-1.0	-51.38	322.05	4.94	-46.44
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004911464	0	31	-1.0	-48.98	278.88	2.24	-46.74
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004911465	0	33	-1.0	-52.15	291.06	0.96	-51.19
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911466	0	37	-1.0	-51.28	307.98	4.75	-46.53
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004911467	0	31	-1.0	-48.11	278.08	3.43	-44.68
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004911468	0	42	-1.0	-48.80	336.62	5.33	-43.47
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004911469	0	30	-1.0	-54.40	277.30	2.27	-52.13
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911470	0	36	-1.0	-53.51	314.91	4.12	-49.39
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911471	0	37	-1.0	-50.56	305.70	4.60	-45.96
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911472	0	37	-1.0	-48.98	303.75	4.09	-44.89
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004911473	0	35	-1.0	-49.91	309.67	4.65	-45.26
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004911474	0	38	-1.0	-51.72	318.76	5.57	-46.15
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911475	0	40	-1.0	-49.74	324.15	4.79	-44.95
CCC1CC1C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911476	0	37	-1.0	-51.05	307.86	4.72	-46.33
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004911477	0	34	-1.0	-51.89	296.94	3.78	-48.11
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004911478	0	35	-1.0	-56.74	302.67	4.16	-52.58
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911479	0	40	-1.0	-50.41	330.14	4.20	-46.21
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004911480	0	34	-1.0	-60.53	296.05	2.54	-57.99
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911481	0	40	-1.0	-50.91	329.34	5.49	-45.42
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004911482	0	30	-1.0	-50.10	278.46	1.99	-48.11
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004911483	0	40	-1.0	-48.79	329.17	5.61	-43.18
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004911484	0	37	-1.0	-49.31	306.87	4.71	-44.60
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004911485	0	33	-1.0	-54.88	291.67	1.10	-53.78
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004911486	0	34	-1.0	-51.31	291.33	4.40	-46.91
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911487	0	38	-1.0	-48.28	318.45	4.78	-43.50
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004911488	0	37	-1.0	-49.79	313.67	4.66	-45.13
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004911489	0	40	-1.0	-50.62	318.05	4.94	-45.68
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004911490	0	40	-1.0	-49.59	321.42	5.15	-44.44
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004911491	0	33	-1.0	-45.31	294.50	3.69	-41.62
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004911492	0	35	-1.0	-52.19	297.99	4.81	-47.38
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004911493	0	35	-1.0	-50.97	300.04	4.57	-46.40
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004911494	0	34	-1.0	-54.64	289.47	4.05	-50.59
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911495	0	40	-1.0	-48.29	319.89	4.61	-43.68
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004911496	0	31	-1.0	-48.85	271.86	3.38	-45.47
COC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)CC1	REAL250004911497	0	35	-1.0	-49.24	295.31	2.52	-46.72
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004911498	0	36	-1.0	-48.84	301.80	3.51	-45.33
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004911499	0	37	-1.0	-45.93	305.21	4.45	-41.48
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004911500	0	37	-1.0	-49.03	318.40	4.56	-44.47
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004911501	0	34	-1.0	-46.58	289.62	4.08	-42.50
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004911502	0	36	-1.0	-52.88	301.81	2.53	-50.35
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911503	0	42	-1.0	-50.43	330.71	4.95	-45.48
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004911504	0	38	-1.0	-49.88	307.16	5.09	-44.79
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004911505	0	40	-1.0	-50.39	315.12	4.74	-45.65
CCCC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911506	0	37	-1.0	-50.94	310.73	4.65	-46.29
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911507	0	34	-1.0	-53.05	293.79	3.47	-49.58
COC1CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)C1	REAL250004911508	0	38	-1.0	-49.87	314.78	2.81	-47.06
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004911509	0	33	-1.0	-43.85	281.09	3.28	-40.57
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004911510	0	33	-1.0	-47.98	287.46	-0.87	-48.85
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004911511	0	36	-1.0	-50.19	301.62	2.68	-47.51
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004911512	0	38	-1.0	-51.57	309.76	5.18	-46.39
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004911513	0	38	-1.0	-49.95	313.65	5.17	-44.78
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911514	0	33	-1.0	-46.70	288.79	2.89	-43.81
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004911515	0	34	-1.0	-52.77	293.60	3.88	-48.89
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911516	0	40	-1.0	-52.81	322.86	3.95	-48.86
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004911517	0	32	-1.0	-54.91	283.07	1.90	-53.01
COCC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911518	0	35	-1.0	-51.98	301.50	2.15	-49.83
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911519	0	33	-1.0	-55.67	287.91	2.69	-52.98
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004911520	0	32	-1.0	-53.51	285.98	0.51	-53.00
CC1=COC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)=C1	REAL250004911521	0	34	-1.0	-53.90	296.63	3.52	-50.38
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)NC=N1	REAL250004911522	0	34	-1.0	-50.30	291.32	2.84	-47.46
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911523	0	42	-1.0	-48.21	330.58	5.82	-42.39
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911524	0	40	-1.0	-46.53	316.41	4.78	-41.75
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004911525	0	35	-1.0	-52.04	299.50	3.63	-48.41
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004911526	0	38	-1.0	-53.33	311.23	3.71	-49.62
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004911527	0	38	-1.0	-51.33	309.71	5.56	-45.77
C#CCSCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911528	0	33	-1.0	-50.86	304.86	4.34	-46.52
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004911529	0	32	-1.0	-60.03	283.67	2.18	-57.85
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004911530	0	33	-1.0	-48.63	290.02	2.94	-45.69
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004911531	0	38	-1.0	-52.77	310.53	5.06	-47.71
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004911532	0	38	-1.0	-49.76	309.98	4.79	-44.97
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911533	0	40	-1.0	-47.59	326.10	5.09	-42.50
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004911534	0	31	-1.0	-47.35	281.05	2.90	-44.45
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004911535	0	38	-1.0	-49.64	309.71	4.79	-44.85
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911536	0	37	-1.0	-50.05	314.17	0.81	-49.24
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004911537	0	40	-1.0	-48.89	324.02	5.18	-43.71
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004911538	0	34	-1.0	-54.66	286.20	3.95	-50.71
COC1(CC(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)CC1	REAL250004911539	0	38	-1.0	-51.82	316.20	2.87	-48.95
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004911540	0	34	-1.0	-51.06	293.17	4.13	-46.93
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004911541	0	36	-1.0	-44.05	299.99	3.78	-40.27
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004911542	0	36	-1.0	-52.65	300.74	3.79	-48.86
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004911543	0	37	-1.0	-47.72	309.14	4.70	-43.02
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911544	0	40	-1.0	-48.73	331.98	5.27	-43.46
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004911545	0	32	-1.0	-44.92	286.18	3.74	-41.18
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004911546	0	32	-1.0	-57.96	282.53	3.63	-54.33
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911547	0	37	-1.0	-48.36	310.51	4.49	-43.87
CCC(C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C)C(C)C	REAL250004911548	0	42	-1.0	-48.59	324.87	5.38	-43.21
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C)C(C)C	REAL250004911549	0	40	-1.0	-50.72	322.52	5.08	-45.64
CC(C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C)=C1CC1	REAL250004911550	0	35	-1.0	-52.77	299.58	4.86	-47.91
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004911551	0	34	-1.0	-46.21	287.48	3.91	-42.30
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911552	0	33	-1.0	-47.55	282.53	3.30	-44.25
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004911553	0	40	-1.0	-51.35	315.22	4.74	-46.61
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)CCO1	REAL250004911554	0	36	-1.0	-50.53	299.21	3.17	-47.36
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004911555	0	34	-1.0	-49.65	292.24	-0.67	-50.32
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004911556	0	31	-1.0	-45.58	271.88	3.37	-42.21
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004911557	0	32	-1.0	-49.52	284.89	1.66	-47.86
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911558	0	40	-1.0	-48.85	328.36	5.26	-43.59
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004911559	0	35	-1.0	-51.43	300.13	4.68	-46.75
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004911560	0	37	-1.0	-47.90	314.44	4.86	-43.04
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004911561	0	33	-1.0	-47.90	287.42	-0.84	-48.74
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004911562	0	33	-1.0	-47.62	287.26	-0.82	-48.44
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911563	0	38	-1.0	-52.27	315.91	5.40	-46.87
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004911564	0	38	-1.0	-46.92	320.45	3.31	-43.61
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004911565	0	37	-1.0	-56.49	304.87	4.44	-52.05
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004911566	0	34	-1.0	-52.28	287.23	4.00	-48.28
CCC(CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C)OC	REAL250004911567	0	40	-1.0	-50.21	323.08	3.80	-46.41
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004911568	0	40	-1.0	-52.19	327.39	5.32	-46.87
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004911569	0	36	-1.0	-54.28	299.16	2.50	-51.78
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004911570	0	38	-1.0	-49.84	308.69	4.96	-44.88
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004911571	0	36	-1.0	-49.03	305.20	3.64	-45.39
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004911572	0	37	-1.0	-41.76	312.03	3.89	-37.87
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004911573	0	37	-1.0	-47.80	309.26	4.53	-43.27
CCSCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911574	0	34	-1.0	-49.89	299.09	3.82	-46.07
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004911575	0	38	-1.0	-53.93	312.02	3.92	-50.01
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004911576	0	38	-1.0	-50.24	308.33	5.20	-45.04
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911577	0	38	-1.0	-51.35	324.41	5.31	-46.04
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004911578	0	38	-1.0	-50.40	311.07	5.07	-45.33
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004911579	0	34	-1.0	-49.91	293.57	2.19	-47.72
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004911580	0	35	-1.0	-53.43	300.11	4.56	-48.87
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004911581	0	36	-1.0	-51.82	299.73	2.76	-49.06
C=CC1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)CCC1	REAL250004911582	0	38	-1.0	-51.37	309.60	5.08	-46.29
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004911583	0	38	-1.0	-52.37	313.19	5.08	-47.29
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004911584	0	32	-1.0	-48.73	283.28	2.98	-45.75
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911585	0	34	-1.0	-51.28	287.50	2.59	-48.69
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004911586	0	38	-1.0	-51.62	304.22	5.02	-46.60
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004911587	0	31	-1.0	-48.73	276.68	3.53	-45.20
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004911588	0	31	-1.0	-49.36	277.04	3.54	-45.82
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004911589	0	38	-1.0	-53.21	314.60	5.16	-48.05
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004911590	0	34	-1.0	-55.39	293.16	3.86	-51.53
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004911591	0	37	-1.0	-48.36	306.81	4.55	-43.81
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004911592	0	36	-1.0	-48.60	298.89	2.33	-46.27
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004911593	0	37	-1.0	-50.37	297.85	4.77	-45.60
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004911594	0	38	-1.0	-49.78	305.44	2.58	-47.20
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004911595	0	33	-1.0	-54.40	290.00	4.41	-49.99
C#CCOCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911596	0	33	-1.0	-53.10	294.92	3.38	-49.72
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004911597	0	33	-1.0	-52.67	288.42	4.52	-48.15
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004911598	0	32	-1.0	-47.60	279.06	-0.88	-48.48
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004911599	0	38	-1.0	-51.40	316.56	5.20	-46.20
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)O1	REAL250004911600	0	33	-1.0	-50.96	291.32	0.23	-50.73
COC(=O)C1=C(C)SC(S(=O)(=O)[N-]C(C)=O)=C1	REAL250004911601	0	27	-1.0	-45.08	270.76	0.41	-44.67
CCC(=O)[N-]S(=O)(=O)C1=CC(C(=O)OC)=C(C)S1	REAL250004911602	0	30	-1.0	-45.37	291.07	1.22	-44.15
CCCCCCOCC(=O)N1CCC(C)S1(=O)=O	REAL250004911603	0	41	0.0	-14.56	332.17	4.72	-9.84
CC1CCN(C(=O)C2=CC=C(C(N)=O)S2)S1(=O)=O	REAL250004911604	0	30	0.0	-15.98	268.47	-0.38	-16.36
CCC1=CC=C(CCC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911605	0	41	0.0	-13.17	336.04	6.42	-6.75
CC1CCN(C(=O)C2=CC=C(Cl)O2)S1(=O)=O	REAL250004911606	0	26	0.0	-15.71	244.75	3.24	-12.47
CC1CCN(C(=O)C=CC2=CN(C)N=C2)S1(=O)=O	REAL250004911607	0	33	0.0	-19.71	285.23	2.51	-17.20
CC1CCN(C(=O)CCC2=CSC=C2)S1(=O)=O	REAL250004911608	0	32	0.0	-12.84	283.36	3.91	-8.93
CC1CCN(C(=O)C2=CC=C(F)C(F)=C2)S1(=O)=O	REAL250004911609	0	29	0.0	-12.77	252.45	3.35	-9.42
COC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1F	REAL250004911610	0	33	0.0	-15.39	275.39	2.61	-12.78
CC1=C(C)SC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911611	0	32	0.0	-15.12	271.26	4.07	-11.05
CC1=CC=C(C=CC(=O)N2CCC(C)S2(=O)=O)O1	REAL250004911612	0	33	0.0	-18.15	286.10	3.66	-14.49
CC1CCN(C(=O)C2=CC=C(NC(N)=O)C=C2)S1(=O)=O	REAL250004911613	0	35	0.0	-20.93	288.29	-0.64	-21.57
CC1CCN(C(=O)C2=CC=CC(C#N)=C2)S1(=O)=O	REAL250004911614	0	30	0.0	-18.01	261.05	3.62	-14.39
CC1CCN(C(=O)CC2=CC=CC(F)=C2)S1(=O)=O	REAL250004911615	0	32	0.0	-14.21	278.39	4.24	-9.97
CC1CCN(C(=O)CC2CCCCC2)S1(=O)=O	REAL250004911616	0	38	0.0	-11.80	291.53	4.44	-7.36
CC1CCN(C(=O)CC2=CC=CC=C2Cl)S1(=O)=O	REAL250004911617	0	32	0.0	-14.72	285.57	4.59	-10.13
CCC1=CC=CC(OCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911618	0	39	0.0	-15.99	323.75	5.55	-10.44
CC1=CC=C(OCC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911619	0	36	0.0	-15.92	302.00	4.79	-11.13
CC1CCN(C(=O)C2=CC(F)=CC(F)=C2)S1(=O)=O	REAL250004911620	0	29	0.0	-13.75	252.23	3.40	-10.35
COC1=CC=CC=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004911621	0	36	0.0	-16.53	300.01	3.53	-13.00
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1[N+](=O)[O-]	REAL250004911622	0	34	0.0	-15.79	283.58	4.46	-11.33
COC1=CC=C(CCC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911623	0	39	0.0	-14.45	322.65	4.28	-10.17
CC1CCN(C(=O)C2=CN(C)C3=CC=CC=C23)S1(=O)=O	REAL250004911624	0	36	0.0	-19.60	293.91	4.98	-14.62
CC1CCN(C(=O)CN2CCSC2=O)S1(=O)=O	REAL250004911625	0	31	0.0	-21.25	275.62	1.50	-19.75
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(C)S1	REAL250004911626	0	32	0.0	-14.76	277.15	3.91	-10.85
CCC1=CC=C(C=CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911627	0	39	0.0	-15.02	324.31	6.11	-8.91
CC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911628	0	35	0.0	-14.08	293.41	4.84	-9.24
CC1=CC=CC(OC(C)C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911629	0	39	0.0	-15.90	314.39	5.41	-10.49
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1F	REAL250004911630	0	32	0.0	-14.49	266.44	3.95	-10.54
COC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=C1C	REAL250004911631	0	36	0.0	-15.97	289.28	3.26	-12.71
CC1CCN(C(=O)C2=CC(Cl)=CC=C2F)S1(=O)=O	REAL250004911632	0	29	0.0	-15.58	268.55	3.97	-11.61
CCCCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911633	0	41	0.0	-15.43	325.28	6.27	-9.16
CC1CCN(C(=O)CCN2CCSC2=O)S1(=O)=O	REAL250004911634	0	34	0.0	-21.11	296.65	1.92	-19.19
COC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004911635	0	32	0.0	-14.64	266.42	0.00	-14.64
CC(=O)C1=CN(C)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911636	0	35	0.0	-27.60	289.69	3.32	-24.28
CC1CCN(C(=O)C2CC3CCC2C3)S1(=O)=O	REAL250004911637	0	36	0.0	-11.62	270.55	4.15	-7.47
CC1CCN(C(=O)C2=CC=CC=C2Cl)S1(=O)=O	REAL250004911638	0	29	0.0	-15.92	260.72	3.91	-12.01
CC1CCN(C(=O)C2=CC=C(F)C=C2)S1(=O)=O	REAL250004911639	0	29	0.0	-13.92	245.79	3.33	-10.59
CC1CCN(C(=O)C2=CC=C(Cl)C=C2)S1(=O)=O	REAL250004911640	0	29	0.0	-13.81	256.12	3.79	-10.02
CC1CCN(C(=O)CC2=CC=CS2)S1(=O)=O	REAL250004911641	0	29	0.0	-13.79	262.21	3.28	-10.51
CC1CCN(C(=O)C2=NC3=CC=CC=C3C=C2)S1(=O)=O	REAL250004911642	0	34	0.0	-19.85	286.15	4.92	-14.93
CC1CCN(C(=O)C2=CC=C(C(C)(C)C)C=C2)S1(=O)=O	REAL250004911643	0	41	0.0	-15.38	315.51	5.59	-9.79
CC1CCN(C(=O)C2=CC=C([N+](=O)[O-])C=C2)S1(=O)=O	REAL250004911644	0	31	0.0	-14.73	267.57	3.94	-10.79
CC1=C(C(=O)N2CCC(C)S2(=O)=O)SC=C1	REAL250004911645	0	29	0.0	-14.26	247.73	3.43	-10.83
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911646	0	29	0.0	-14.72	252.92	3.52	-11.20
CC1CCN(C(=O)C2=CC=CC(Cl)=C2)S1(=O)=O	REAL250004911647	0	29	0.0	-14.13	256.86	3.71	-10.42
CC1CCN(C(=O)C=CC2=CC=CO2)S1(=O)=O	REAL250004911648	0	30	0.0	-17.89	264.20	2.84	-15.05
COC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911649	0	33	0.0	-15.83	268.79	2.57	-13.26
CC1CCN(C(=O)C2=CC=CC=C2F)S1(=O)=O	REAL250004911650	0	29	0.0	-17.53	252.07	3.50	-14.03
CC(=O)NC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911651	0	36	0.0	-20.66	295.36	2.18	-18.48
CC1CCN(C(=O)CCC2=CC=CC=C2)S1(=O)=O	REAL250004911652	0	35	0.0	-13.26	293.14	4.98	-8.28
CC1CCN(C(=O)CC2=CNC3=CC=CC=C23)S1(=O)=O	REAL250004911653	0	36	0.0	-17.31	303.60	4.23	-13.08
CC(C)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911654	0	38	0.0	-15.47	299.56	5.18	-10.29
CC1CCN(C(=O)CCC2=CC=C(F)C=C2)S1(=O)=O	REAL250004911655	0	35	0.0	-13.32	299.56	5.05	-8.27
COC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(F)=C1	REAL250004911656	0	33	0.0	-16.49	281.35	2.75	-13.74
CC1CCN(C(=O)C2=CC3=CC=CC=C3S2)S1(=O)=O	REAL250004911657	0	32	0.0	-17.06	277.93	5.17	-11.89
CC1=CC2=NC(C(=O)N3CCC(C)S3(=O)=O)=CN2C=C1	REAL250004911658	0	35	0.0	-23.33	295.10	5.52	-17.81
COCC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911659	0	36	0.0	-16.92	295.19	2.94	-13.98
CC1CCN(C(=O)C2CC3=CC=CC=C3S2)S1(=O)=O	REAL250004911660	0	34	0.0	-15.90	293.95	4.98	-10.92
CC1CCN(C(=O)C2=CC3=C(N2)SC=C3)S1(=O)=O	REAL250004911661	0	30	0.0	-17.15	264.19	3.12	-14.03
CC1CCN(C(=O)C2=CC(Cl)=CN2C)S1(=O)=O	REAL250004911662	0	30	0.0	-17.42	261.82	3.32	-14.10
CC(C)=CC1C(C(=O)N2CCC(C)S2(=O)=O)C1(C)C	REAL250004911663	0	42	0.0	-13.32	326.88	5.59	-7.73
COC1=CC=CC(CCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911664	0	39	0.0	-14.95	322.89	4.27	-10.68
CC1=CC=CC(CCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911665	0	38	0.0	-13.47	314.79	5.64	-7.83
COC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911666	0	33	0.0	-16.84	269.67	2.52	-14.32
COC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911667	0	36	0.0	-14.89	301.51	3.46	-11.43
CC1CCN(C(=O)C2=CC=C3OCOC3=C2)S1(=O)=O	REAL250004911668	0	32	0.0	-18.31	265.07	1.94	-16.37
CC1CCN(C(=O)C2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004911669	0	30	0.0	-14.79	260.20	3.66	-11.13
CC1=CC=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004911670	0	32	0.0	-15.39	264.39	3.99	-11.40
COC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(OC)=C1	REAL250004911671	0	37	0.0	-19.42	298.34	1.87	-17.55
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(C)=C1	REAL250004911672	0	35	0.0	-16.44	282.21	4.60	-11.84
CC1CCN(C(=O)CC2=CC=C(Cl)C=C2)S1(=O)=O	REAL250004911673	0	32	0.0	-13.07	288.74	4.69	-8.38
CC1CCN(C(=O)CCC2CCCC2)S1(=O)=O	REAL250004911674	0	38	0.0	-11.95	297.44	4.57	-7.38
CCOC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911675	0	36	0.0	-15.49	290.65	3.51	-11.98
CC1CCN(C(=O)C2=CC=CC(F)=C2)S1(=O)=O	REAL250004911676	0	29	0.0	-14.44	246.55	3.27	-11.17
CC1CCN(C(=O)CC2=CC=C(F)C=C2)S1(=O)=O	REAL250004911677	0	32	0.0	-13.48	278.42	4.23	-9.25
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=C1[N+](=O)[O-]	REAL250004911678	0	34	0.0	-14.68	283.30	4.46	-10.22
CC1CCN(C(=O)C2=CC=C(F)C=C2F)S1(=O)=O	REAL250004911679	0	29	0.0	-14.03	258.34	3.52	-10.51
COC1=CC=CC=C1CCC(=O)N1CCC(C)S1(=O)=O	REAL250004911680	0	39	0.0	-15.49	321.72	4.33	-11.16
CC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004911681	0	38	0.0	-14.45	310.11	5.37	-9.08
CC1=CC=CC(C)=C1OCC(=O)N1CCC(C)S1(=O)=O	REAL250004911682	0	39	0.0	-16.38	322.35	5.58	-10.80
CC1CCN(C(=O)C2=CSC3=CC=CC=C23)S1(=O)=O	REAL250004911683	0	32	0.0	-16.64	282.40	4.82	-11.82
CC1CCN(C(=O)C=CC2=CC=CC=C2C#N)S1(=O)=O	REAL250004911684	0	34	0.0	-18.49	300.56	4.87	-13.62
CC1=CC=C(CCC(=O)N2CCC(C)S2(=O)=O)C(C)=C1	REAL250004911685	0	41	0.0	-13.40	331.58	6.16	-7.24
CC1=NN(C)C(C)=C1CCC(=O)N1CCC(C)S1(=O)=O	REAL250004911686	0	41	0.0	-17.34	334.24	3.71	-13.63
CC1=NN(C)C(C)=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004911687	0	38	0.0	-17.99	312.83	2.91	-15.08
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=NN1C	REAL250004911688	0	32	0.0	-19.58	259.37	1.52	-18.06
CC1=CC(C)=NN1CCC(=O)N1CCC(C)S1(=O)=O	REAL250004911689	0	38	0.0	-17.03	316.95	3.23	-13.80
CC(NC(=O)C(C)(C)C)C(=O)N1CCC(C)S1(=O)=O	REAL250004911690	0	41	0.0	-17.25	325.23	1.69	-15.56
CC1CCN(C(=O)CCNC(=O)C(C)(C)C)S1(=O)=O	REAL250004911691	0	41	0.0	-18.10	331.27	1.55	-16.55
CCCC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1	REAL250004911692	0	35	0.0	-17.72	291.14	2.52	-15.20
CCCC1=NNC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911692	1	35	0.0	-16.58	287.26	2.44	-14.14
CSC1=CC=C(C)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911693	0	36	0.0	-17.22	304.48	5.01	-12.21
CC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004911694	0	31	0.0	-17.64	261.50	3.36	-14.28
CC1CCN(C(=O)C2=C3N=CC=CN3N=C2)S1(=O)=O	REAL250004911695	0	31	0.0	-27.09	263.21	2.20	-24.89
COC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1OC	REAL250004911696	0	37	0.0	-17.15	298.39	2.44	-14.71
CCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911697	0	35	0.0	-15.74	282.28	4.71	-11.03
CC1CCN(C(=O)C=CC2=CC=CC(Cl)=C2)S1(=O)=O	REAL250004911698	0	33	0.0	-14.02	298.45	5.17	-8.85
COC1=CC=CC(C=CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911699	0	37	0.0	-15.80	311.20	3.95	-11.85
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=C1	REAL250004911700	0	35	0.0	-15.34	285.51	4.67	-10.67
CC1CCN(C(=O)CC2=CC=CC=C2F)S1(=O)=O	REAL250004911701	0	32	0.0	-15.97	277.10	4.21	-11.76
CC1=CC=CC=C1OCC(=O)N1CCC(C)S1(=O)=O	REAL250004911702	0	36	0.0	-15.96	300.97	4.81	-11.15
CC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911703	0	32	0.0	-15.99	261.58	3.88	-12.11
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004911704	0	35	0.0	-16.37	278.80	4.45	-11.92
CC1CCN(C(=O)CC2=CC=CC=C2[N+](=O)[O-])S1(=O)=O	REAL250004911705	0	34	0.0	-20.66	295.00	4.63	-16.03
CC1CCN(C(=O)CSC2=CC=NC=C2)S1(=O)=O	REAL250004911706	0	32	0.0	-14.80	285.32	2.88	-11.92
CC(OC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911707	0	36	0.0	-30.00	295.68	4.35	-25.65
COC1=CC=CC(CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911708	0	36	0.0	-15.69	301.19	3.47	-12.22
CC1CCN(C(=O)CCC2CCCCC2)S1(=O)=O	REAL250004911709	0	41	0.0	-11.85	313.93	5.15	-6.70
CC1CCN(C(=O)C2=CSC3=C2CCCC3)S1(=O)=O	REAL250004911710	0	36	0.0	-15.00	298.25	5.02	-9.98
CC1CCN(C(=O)CCCC2=CC=CS2)S1(=O)=O	REAL250004911711	0	35	0.0	-13.30	304.87	4.85	-8.45
CCC1=C(C)C=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911712	0	35	0.0	-14.94	292.66	4.86	-10.08
CC1=CC=C(SCC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911713	0	36	0.0	-14.62	311.60	5.34	-9.28
CC1CCN(C(=O)C2=CC3=CC=CC=C3OC2)S1(=O)=O	REAL250004911714	0	35	0.0	-16.91	297.04	3.81	-13.10
CCC1=C(C)SC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911715	0	35	0.0	-14.77	291.74	4.80	-9.97
CC1=NC(C)=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911716	0	31	0.0	-14.96	265.17	2.19	-12.77
CC1CCN(C(=O)CCN2C(=O)CCC2=O)S1(=O)=O	REAL250004911717	0	35	0.0	-21.35	298.74	1.62	-19.73
CC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911718	0	31	0.0	-14.82	276.26	3.39	-11.43
CC1CCN(C(=O)C2=CC=C(Cl)C=C2F)S1(=O)=O	REAL250004911719	0	29	0.0	-14.05	268.66	3.97	-10.08
CC1CCN(C(=O)C2CCCN(C(N)=O)C2)S1(=O)=O	REAL250004911720	0	38	0.0	-25.64	301.40	-0.29	-25.93
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(C)O1	REAL250004911721	0	32	0.0	-16.10	262.31	3.03	-13.07
CC1CCN(C(=O)CC2=CC=C([N+](=O)[O-])C=C2)S1(=O)=O	REAL250004911722	0	34	0.0	-15.74	300.22	4.84	-10.90
COC1=CC=C(OCC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911723	0	37	0.0	-16.37	310.09	3.40	-12.97
CC1=CC=CC=C1C=CC(=O)N1CCC(C)S1(=O)=O	REAL250004911724	0	36	0.0	-15.45	299.27	5.18	-10.27
CC1=CC=CC(OCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911725	0	36	0.0	-16.13	302.27	4.78	-11.35
CC1=CC(OCC(=O)N2CCC(C)S2(=O)=O)=CC(C)=C1	REAL250004911726	0	39	0.0	-16.27	323.68	5.43	-10.84
COC1=CC=CC=C1OCC(=O)N1CCC(C)S1(=O)=O	REAL250004911727	0	37	0.0	-19.31	310.14	3.85	-15.46
CC1=CC=C(OCC(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004911728	0	39	0.0	-16.35	319.27	5.31	-11.04
CC1=CC=C(OCCC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911729	0	39	0.0	-14.20	323.03	4.48	-9.72
CCC1=CC=C(OCC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911730	0	39	0.0	-15.60	323.48	5.55	-10.05
CC1CCN(C(=O)COC2=CC=CC=C2C#N)S1(=O)=O	REAL250004911731	0	34	0.0	-20.97	301.11	4.50	-16.47
CSCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911732	0	36	0.0	-16.61	305.52	5.16	-11.45
CC1CCN(C(=O)COC2=CC=C(F)C=C2)S1(=O)=O	REAL250004911733	0	33	0.0	-14.76	287.18	4.17	-10.59
CC1CCN(C(=O)C2=CC=C(Cl)S2)S1(=O)=O	REAL250004911734	0	26	0.0	-13.00	248.12	3.33	-9.67
CC1=CC=CC(C=CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911735	0	36	0.0	-15.23	303.13	5.31	-9.92
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(C)N1C(C)C	REAL250004911736	0	42	0.0	-18.59	315.92	5.10	-13.49
CC(=O)N1CCC(C(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004911737	0	39	0.0	-34.85	304.63	2.18	-32.67
CC1=CC=CC2=NC(C(=O)N3CCC(C)S3(=O)=O)=CN21	REAL250004911738	0	35	0.0	-23.06	293.59	5.33	-17.73
CC1=CC=CC=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004911739	0	35	0.0	-14.07	288.83	4.71	-9.36
CC1CCN(C(=O)C2=CC=CC(NC(N)=O)=C2)S1(=O)=O	REAL250004911740	0	35	0.0	-25.20	288.45	-0.64	-25.84
CC1CCN(C(=O)CN2C=CC=CC2=O)S1(=O)=O	REAL250004911741	0	32	0.0	-23.24	275.87	2.76	-20.48
CC1CCN(C(=O)C2=CC=C3CCCC3=C2)S1(=O)=O	REAL250004911742	0	36	0.0	-16.36	285.67	5.12	-11.24
CC1=NOC(C)=C1CCC(=O)N1CCC(C)S1(=O)=O	REAL250004911743	0	37	0.0	-15.53	310.54	3.73	-11.80
COCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911744	0	36	0.0	-16.79	294.46	3.00	-13.79
CC1CCN(C(=O)C2=CC=C(C(N)=O)C=C2)S1(=O)=O	REAL250004911745	0	33	0.0	-17.98	273.89	0.05	-17.93
CC1CCN(C(=O)CC2=CC=C3CCCC3=C2)S1(=O)=O	REAL250004911746	0	39	0.0	-14.54	317.27	6.08	-8.46
CC1CCN(C(=O)CCC2=CC=CC=C2F)S1(=O)=O	REAL250004911747	0	35	0.0	-15.18	298.96	5.01	-10.17
CC1=CC=C(OCC(=O)N2CCC(C)S2(=O)=O)C(C)=C1	REAL250004911748	0	39	0.0	-15.93	322.38	5.48	-10.45
CC(C)OC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911749	0	39	0.0	-16.12	309.47	4.18	-11.94
CC1CCN(C(=O)C2=CC3=CC=CC=C3O2)S1(=O)=O	REAL250004911750	0	32	0.0	-19.37	274.59	5.04	-14.33
CC1CCN(C(=O)C2=CC=C3CCCCC3=C2)S1(=O)=O	REAL250004911751	0	39	0.0	-16.00	302.09	5.74	-10.26
CC(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004911752	0	38	0.0	-12.89	306.55	5.41	-7.48
CC1CCN(C(=O)C2=CC3=C(CCCC3)S2)S1(=O)=O	REAL250004911753	0	36	0.0	-14.98	294.79	5.36	-9.62
CC1CCN(C(=O)C2=CC3=C(CCC3)S2)S1(=O)=O	REAL250004911754	0	33	0.0	-15.48	277.05	4.75	-10.73
COC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911755	0	35	0.0	-15.72	294.15	3.93	-11.79
CCOC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911756	0	39	0.0	-14.69	323.37	4.39	-10.30
CC1=CC=C(C=CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911757	0	36	0.0	-15.26	302.83	5.35	-9.91
COC(=O)NCC(=O)N1CCC(C)S1(=O)=O	REAL250004911758	0	30	0.0	-16.02	261.23	-1.75	-17.77
CC1CCN(C(=O)CN2CCCS2(=O)=O)S1(=O)=O	REAL250004911759	0	34	0.0	-24.15	294.34	-1.04	-25.19
CCSCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911760	0	32	0.0	-12.97	277.93	3.31	-9.66
CC1CCN(C(=O)CC2=CN3C=CC=CC3=N2)S1(=O)=O	REAL250004911761	0	35	0.0	-22.74	298.08	4.78	-17.96
CCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004911762	0	32	0.0	-17.32	271.10	4.24	-13.08
CC1CCN(C(=O)C2=CC=CC(C(N)=O)=C2)S1(=O)=O	REAL250004911763	0	33	0.0	-25.58	274.71	0.06	-25.52
CC1CCN(C(=O)C2CCN(C)C(=O)C2)S1(=O)=O	REAL250004911764	0	36	0.0	-27.70	291.12	1.52	-26.18
C=CCOC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911765	0	37	0.0	-15.41	303.55	4.09	-11.32
CC1CCN(C(=O)C2=CN(C)C(=O)C=C2)S1(=O)=O	REAL250004911766	0	32	0.0	-18.45	274.99	2.12	-16.33
CCC1=NNC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911767	0	32	0.0	-16.83	265.75	1.66	-15.17
CC1CCN(C(=O)CCC2CCCO2)S1(=O)=O	REAL250004911768	0	36	0.0	-14.20	289.59	2.28	-11.92
CC1CCN(C(=O)CN2C=C([N+](=O)[O-])C=N2)S1(=O)=O	REAL250004911769	0	31	0.0	-18.21	282.38	2.28	-15.93
CC1CCN(C(=O)CCC(C)(F)F)S1(=O)=O	REAL250004911770	0	31	0.0	-14.13	265.85	2.86	-11.27
CC1CCN(C(=O)COC2CCCCC2)S1(=O)=O	REAL250004911771	0	39	0.0	-14.55	308.20	4.21	-10.34
CC1CCN(C(=O)CCOCC(F)(F)F)S1(=O)=O	REAL250004911772	0	32	0.0	-14.41	286.83	1.69	-12.72
CC1CCN(C(=O)CCOCC2CCCO2)S1(=O)=O	REAL250004911773	0	40	0.0	-16.09	324.52	1.69	-14.40
COC(=O)N(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004911774	0	33	0.0	-18.73	281.92	1.14	-17.59
CC(=O)C1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911775	0	37	0.0	-17.71	312.51	4.56	-13.15
CC1=NC(C)=C(CC(=O)N2CCC(C)S2(=O)=O)C(=O)N1	REAL250004911776	0	37	0.0	-23.39	309.94	1.37	-22.02
CC1CCN(C(=O)C2=CN(C)C(=O)NC2=O)S1(=O)=O	REAL250004911777	0	32	0.0	-23.21	280.63	-0.59	-23.80
CC1CCN(C(=O)C2=NOC3=C2CCCC3)S1(=O)=O	REAL250004911778	0	35	0.0	-19.46	283.98	3.96	-15.50
CC1CCN(C(=O)C2=CC=C([N+](=O)[O-])N2)S1(=O)=O	REAL250004911779	0	29	0.0	-17.86	257.68	3.53	-14.33
CC1CCN(C(=O)C=CC2=CC=NN2C)S1(=O)=O	REAL250004911780	0	33	0.0	-16.44	284.37	2.28	-14.16
CC1CCN(C(=O)C2=NNC(C(C)(C)C)=C2)S1(=O)=O	REAL250004911781	0	38	0.0	-17.29	307.87	2.86	-14.43
CC1CCN(C(=O)C2=CC(C(C)(C)C)=NN2)S1(=O)=O	REAL250004911781	1	38	0.0	-16.52	304.64	2.80	-13.72
CC1CCN(C(=O)CC2=NN3C=CC=NC3=N2)S1(=O)=O	REAL250004911782	0	33	0.0	-28.32	289.20	4.08	-24.24
CC1=CC(C)=NN1C(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004911783	0	41	0.0	-16.67	332.60	3.86	-12.81
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911784	0	32	0.0	-15.97	261.15	3.90	-12.07
CC1CCN(C(=O)C2=CC3=CC=CC=C3C=C2)S1(=O)=O	REAL250004911785	0	35	0.0	-17.98	286.01	5.48	-12.50
CC1CCN(C(=O)CC2=CSC=C2)S1(=O)=O	REAL250004911786	0	29	0.0	-13.31	261.67	3.10	-10.21
COC1=CC=CC=C1C=CC(=O)N1CCC(C)S1(=O)=O	REAL250004911787	0	37	0.0	-17.32	310.08	4.02	-13.30
CC1CCN(C(=O)C2=CC=CC(CC#N)=C2)S1(=O)=O	REAL250004911788	0	33	0.0	-21.50	282.42	4.38	-17.12
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1C(C)(C)C	REAL250004911789	0	41	0.0	-20.40	320.65	3.99	-16.41
CC1CCN(C(=O)C2COC3=CC=CC=C3C2)S1(=O)=O	REAL250004911790	0	37	0.0	-14.76	301.22	3.93	-10.83
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=NN1C(C)(C)C	REAL250004911791	0	41	0.0	-19.28	312.07	3.28	-16.00
CCOC(=O)NCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911792	0	36	0.0	-16.55	305.23	-0.16	-16.71
CC1CCN(C(=O)CCSC2=CC=CC=C2)S1(=O)=O	REAL250004911793	0	36	0.0	-13.69	311.88	5.43	-8.26
CCCOC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911794	0	39	0.0	-15.22	312.15	4.31	-10.91
COCCSCC(=O)N1CCC(C)S1(=O)=O	REAL250004911795	0	33	0.0	-14.12	289.81	1.62	-12.50
CC1CCN(C(=O)COC2=CC=CC(C#N)=C2)S1(=O)=O	REAL250004911796	0	34	0.0	-17.35	301.70	4.50	-12.85
CC1CCN(C(=O)CCCC2CCCCC2)S1(=O)=O	REAL250004911797	0	44	0.0	-11.89	335.42	5.92	-5.97
CC1=NC=NC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004911798	0	30	0.0	-15.25	253.38	1.97	-13.28
CC1CCN(C(=O)CCCOC2=CC=CC=C2)S1(=O)=O	REAL250004911799	0	39	0.0	-14.66	323.11	4.57	-10.09
CC(=O)NCCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911800	0	41	0.0	-18.90	336.68	1.87	-17.03
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)N1C	REAL250004911801	0	33	0.0	-18.09	264.79	3.31	-14.78
CC1CCN(C(=O)C2=CC([N+](=O)[O-])=CN2C)S1(=O)=O	REAL250004911802	0	32	0.0	-21.86	274.52	3.53	-18.33
CC1CCN(C(=O)C2=CC=C([N+](=O)[O-])N2C)S1(=O)=O	REAL250004911803	0	32	0.0	-14.13	270.13	4.24	-9.89
COCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004911804	0	33	0.0	-19.08	283.28	2.51	-16.57
COC1=CC(CC(=O)N2CCC(C)S2(=O)=O)=CC=C1C	REAL250004911805	0	39	0.0	-15.19	321.27	4.21	-10.98
CC1CCN(C(=O)CCC2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004911806	0	36	0.0	-15.09	314.00	5.38	-9.71
CC1CCN(C(=O)C2=CC=C3OCCC3=C2)S1(=O)=O	REAL250004911807	0	34	0.0	-16.56	275.27	3.11	-13.45
CC1CCN(C(=O)C2=NNC(C3CC3)=C2)S1(=O)=O	REAL250004911808	0	33	0.0	-17.60	280.11	2.55	-15.05
CC1CCN(C(=O)C2=CC(C3CC3)=NN2)S1(=O)=O	REAL250004911808	1	33	0.0	-16.73	273.90	2.44	-14.29
CC(CC(=O)N1CCC(C)S1(=O)=O)CC(C)(C)C	REAL250004911809	0	43	0.0	-11.65	320.20	4.83	-6.82
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(C)N1C	REAL250004911810	0	36	0.0	-19.27	284.22	3.96	-15.31
CC1CCN(C(=O)CCC2=CC=CO2)S1(=O)=O	REAL250004911811	0	32	0.0	-14.44	274.15	3.09	-11.35
CC1CCN(C(=O)CCC2=CC=CS2)S1(=O)=O	REAL250004911812	0	32	0.0	-13.01	283.63	4.06	-8.95
CC(C)CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911813	0	41	0.0	-15.42	320.51	5.95	-9.47
CSC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911814	0	33	0.0	-15.33	279.43	4.28	-11.05
CC1CCN(C(=O)COCC2=CC=CC=C2)S1(=O)=O	REAL250004911815	0	36	0.0	-16.25	306.16	4.62	-11.63
CC(OCC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911816	0	39	0.0	-15.58	320.06	5.30	-10.28
CC1CCN(C(=O)COC2CCCC2)S1(=O)=O	REAL250004911817	0	36	0.0	-14.79	291.00	3.62	-11.17
CCC(=O)NC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004911818	0	35	0.0	-17.78	286.80	0.46	-17.32
CC1CCN(C(=O)CCN2C=CC=N2)S1(=O)=O	REAL250004911819	0	32	0.0	-16.73	274.40	2.14	-14.59
CC1CCN(C(=O)CC2=CC=C3OCCC3=C2)S1(=O)=O	REAL250004911820	0	37	0.0	-15.59	307.64	4.02	-11.57
CC1CCN(C(=O)CN(C)S(C)(=O)=O)S1(=O)=O	REAL250004911821	0	33	0.0	-22.62	289.43	-1.37	-23.99
CC1CCN(C(=O)CCCNC(=O)C2CC2)S1(=O)=O	REAL250004911822	0	39	0.0	-17.69	324.86	1.89	-15.80
CC(C)SCC(=O)N1CCC(C)S1(=O)=O	REAL250004911823	0	32	0.0	-13.95	274.53	3.15	-10.80
CCCOC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911824	0	39	0.0	-16.18	313.02	4.25	-11.93
CCCCSCC(=O)N1CCC(C)S1(=O)=O	REAL250004911825	0	35	0.0	-13.74	299.13	4.12	-9.62
CC1CCN(C(=O)C2=CC(F)=CC=C2F)S1(=O)=O	REAL250004911826	0	29	0.0	-16.16	258.23	3.53	-12.63
CC1=CC(OCC(=O)N2CCC(C)S2(=O)=O)=NO1	REAL250004911827	0	32	0.0	-19.20	280.71	1.06	-18.14
CON=CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911828	0	36	0.0	-17.96	302.83	3.37	-14.59
CC1CCN(C(=O)CCN2C=CC=CC2=O)S1(=O)=O	REAL250004911829	0	35	0.0	-22.95	297.21	3.24	-19.71
CC1CCN(C(=O)CCCCNC(N)=O)S1(=O)=O	REAL250004911830	0	37	0.0	-19.87	308.40	-1.71	-21.58
CC1CCN(C(=O)CSC(C)(C)C)S1(=O)=O	REAL250004911831	0	35	0.0	-13.96	291.07	3.63	-10.33
CC1=NOC(C)=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004911832	0	34	0.0	-16.00	289.25	2.94	-13.06
CC1CCN(C(=O)CNC(=O)C(C)(C)C)S1(=O)=O	REAL250004911833	0	38	0.0	-17.02	309.14	0.89	-16.13
CC1CCN(C(=O)C2CC(=O)N(C3CC3)C2)S1(=O)=O	REAL250004911834	0	37	0.0	-16.89	300.89	2.63	-14.26
CC(SC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911835	0	36	0.0	-14.87	308.53	5.48	-9.39
CC1CCN(C(=O)C2=C3NN=CC3=CC=C2)S1(=O)=O	REAL250004911836	0	32	0.0	-18.59	272.70	2.14	-16.45
CC1CCN(C(=O)C2=CC=CC3=CNN=C32)S1(=O)=O	REAL250004911836	1	32	0.0	-26.30	273.18	2.20	-24.10
CC1CCN(C(=O)C2CC2(Cl)Cl)S1(=O)=O	REAL250004911837	0	26	0.0	-12.64	252.61	3.03	-9.61
CSCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004911838	0	33	0.0	-18.61	294.33	4.68	-13.93
CCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911839	0	32	0.0	-14.57	274.41	4.32	-10.25
COC1=CC=C(C)C=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004911840	0	39	0.0	-16.54	321.70	4.19	-12.35
CCN1C(C)=CC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004911841	0	39	0.0	-18.90	306.04	4.83	-14.07
CC1CCN(C(=O)CC2CCS(=O)(=O)C2)S1(=O)=O	REAL250004911842	0	35	0.0	-19.37	293.50	-0.19	-19.56
CC1CCN(C(=O)C2=CC=CC([N+](=O)[O-])=C2)S1(=O)=O	REAL250004911843	0	31	0.0	-15.68	268.36	3.88	-11.80
CCCCCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911844	0	43	0.0	-12.00	340.67	5.86	-6.14
CC1CCN(C(=O)C2=CC=C(N)C([N+](=O)[O-])=C2)S1(=O)=O	REAL250004911845	0	33	0.0	-16.21	279.64	2.01	-14.20
COC1=CC=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004911846	0	33	0.0	-18.57	274.87	2.90	-15.67
CCCCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911847	0	40	0.0	-12.01	319.17	5.08	-6.93
CCCCCCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911848	0	46	0.0	-11.97	362.17	6.64	-5.33
COC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004911849	0	36	0.0	-29.51	299.26	3.89	-25.62
CC1CCN(C(=O)CCCC2=CC=CC=C2)S1(=O)=O	REAL250004911850	0	38	0.0	-13.55	314.63	5.76	-7.79
COC(=O)C1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911851	0	35	0.0	-21.51	294.98	3.93	-17.58
CC(C)C1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1	REAL250004911852	0	35	0.0	-17.46	288.67	2.36	-15.10
CC(C)C1=NNC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911852	1	35	0.0	-16.57	284.59	2.20	-14.37
CC1CCN(C(=O)COC2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004911853	0	34	0.0	-16.47	301.41	4.52	-11.95
CCC1=CC=CC=C1OCC(=O)N1CCC(C)S1(=O)=O	REAL250004911854	0	39	0.0	-15.91	322.59	5.56	-10.35
CC1CCN(C(=O)C2=CN3C=CC=CC3=N2)S1(=O)=O	REAL250004911855	0	32	0.0	-23.42	273.66	4.86	-18.56
COC1=CC=CC(OCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911856	0	37	0.0	-17.56	310.35	3.40	-14.16
CCCSCC(=O)N1CCC(C)S1(=O)=O	REAL250004911857	0	32	0.0	-13.84	277.63	3.34	-10.50
CC(C)OC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004911858	0	38	0.0	-16.92	308.52	1.74	-15.18
COC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=N1	REAL250004911859	0	32	0.0	-14.96	266.64	0.02	-14.94
CC1CCN(C(=O)C2=CC=NC(Cl)=C2)S1(=O)=O	REAL250004911860	0	28	0.0	-13.55	251.32	1.96	-11.59
CC1CCN(C(=O)C2=CNC(C(N)=O)=C2)S1(=O)=O	REAL250004911861	0	31	0.0	-25.88	263.05	-2.03	-27.91
CC1CCN(C(=O)CN2C=CC([N+](=O)[O-])=N2)S1(=O)=O	REAL250004911862	0	31	0.0	-22.58	282.65	3.24	-19.34
CC1CCN(C(=O)C2=CC=CC3=C2OCO3)S1(=O)=O	REAL250004911863	0	32	0.0	-18.60	271.81	2.12	-16.48
CC1CCN(C(=O)C=C(C2CC2)C2CC2)S1(=O)=O	REAL250004911864	0	37	0.0	-13.83	297.39	5.19	-8.64
CC1CCN(C(=O)CCN2C=C(Cl)C=N2)S1(=O)=O	REAL250004911865	0	32	0.0	-15.36	291.46	2.65	-12.71
CC(=CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004911866	0	36	0.0	-14.65	301.37	5.46	-9.19
CC1=NN(C)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911867	0	32	0.0	-16.39	261.16	1.71	-14.68
CCOC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911868	0	36	0.0	-16.58	291.47	3.44	-13.14
CC1CCN(C(=O)CCC2=CN(C)N=C2)S1(=O)=O	REAL250004911869	0	35	0.0	-16.71	296.20	2.76	-13.95
CC1CCN(C(=O)C2=C(Cl)N=CS2)S1(=O)=O	REAL250004911870	0	25	0.0	-14.90	240.23	1.29	-13.61
CC1CCN(C(=O)CNC(=O)CC(C)(C)C)S1(=O)=O	REAL250004911871	0	41	0.0	-16.00	323.89	1.53	-14.47
CC1CCN(C(=O)CC2=CC=C3OCOC3=C2)S1(=O)=O	REAL250004911872	0	35	0.0	-16.23	297.75	2.83	-13.40
COC1=CC=CC(C(C)C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911873	0	39	0.0	-14.75	314.11	3.96	-10.79
CC1CCN(C(=O)CCOCC2=CC=CC=C2)S1(=O)=O	REAL250004911874	0	39	0.0	-14.58	327.17	4.28	-10.30
CC1CCN(C(=O)CN2C=CC3=CC=CC=C32)S1(=O)=O	REAL250004911875	0	36	0.0	-16.66	304.86	5.61	-11.05
CC1=CC=C2OC(C(=O)N3CCC(C)S3(=O)=O)=CC2=C1	REAL250004911876	0	35	0.0	-18.90	295.97	5.72	-13.18
CC1CCN(C(=O)C2=CC3=CC=CC=C3N2C)S1(=O)=O	REAL250004911877	0	36	0.0	-18.68	290.80	4.89	-13.79
CC(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=C(F)C=C1	REAL250004911878	0	38	0.0	-12.75	313.16	5.48	-7.27
CC1CCN(C(=O)CCC2=NC=CS2)S1(=O)=O	REAL250004911879	0	31	0.0	-14.67	278.20	2.09	-12.58
CC(C)CCSCC(=O)N1CCC(C)S1(=O)=O	REAL250004911880	0	38	0.0	-13.62	316.70	4.64	-8.98
CC(C)COC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004911881	0	38	0.0	-13.99	301.76	3.74	-10.25
CC1CCN(C(=O)CC2=CC3=CC=CC=C3O2)S1(=O)=O	REAL250004911882	0	35	0.0	-17.55	299.86	4.70	-12.85
CC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911883	0	32	0.0	-14.00	283.80	4.08	-9.92
CCC1=C(C(=O)N2CCC(C)S2(=O)=O)SC=C1	REAL250004911884	0	32	0.0	-14.09	268.17	4.15	-9.94
CC1CCN(C(=O)C2=CC(C(N)=O)=CS2)S1(=O)=O	REAL250004911885	0	30	0.0	-20.17	266.83	-0.49	-20.66
CC1CCN(C(=O)CS(C)(=O)=O)S1(=O)=O	REAL250004911886	0	28	0.0	-23.72	253.27	-1.79	-25.51
CC1CCN(C(=O)C2=CC=C3NC(=O)OC3=C2)S1(=O)=O	REAL250004911887	0	32	0.0	-16.38	271.49	0.73	-15.65
CCC1=NC(CC(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004911888	0	34	0.0	-16.59	298.90	2.79	-13.80
CC(OCC1CC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911889	0	36	0.0	-28.75	295.61	3.49	-25.26
CC1CCN(C(=O)CC2CCCCC2C)S1(=O)=O	REAL250004911890	0	41	0.0	-11.66	301.93	4.71	-6.95
COCC1=NC(C(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004911891	0	32	0.0	-18.98	285.81	1.20	-17.78
CC1CCN(C(=O)CC(C2CC2)C2CC2)S1(=O)=O	REAL250004911892	0	39	0.0	-11.38	310.41	5.46	-5.92
CCC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911893	0	31	0.0	-14.50	269.30	2.35	-12.15
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC([N+](=O)[O-])=C1	REAL250004911894	0	34	0.0	-15.36	288.71	4.60	-10.76
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(=O)N1	REAL250004911895	0	32	0.0	-26.11	277.25	0.84	-25.27
COCCOCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911896	0	36	0.0	-15.44	300.88	0.49	-14.95
CC(OCC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911897	0	39	0.0	-15.58	320.06	5.30	-10.28
CC1CCN(C(=O)CC(C)(C)C2=CC=CC=C2)S1(=O)=O	REAL250004911898	0	41	0.0	-12.29	317.14	5.73	-6.56
CC(=CC(=O)N1CCC(C)S1(=O)=O)C1=CC=C(F)C=C1	REAL250004911899	0	36	0.0	-13.88	307.86	5.52	-8.36
CC(C)CCOCC(=O)N1CCC(C)S1(=O)=O	REAL250004911900	0	38	0.0	-14.52	306.74	3.67	-10.85
CC1CCN(C(=O)COCCC2=CC=CC=C2)S1(=O)=O	REAL250004911901	0	39	0.0	-15.31	327.64	5.39	-9.92
CC1CCN(C(=O)C2=CSC(C3CC3)=N2)S1(=O)=O	REAL250004911902	0	32	0.0	-17.79	282.00	3.66	-14.13
C=CCCOC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004911903	0	36	0.0	-14.01	294.47	3.60	-10.41
CC1=C2OC(C(=O)N3CCC(C)S3(=O)=O)=CC2=CC=C1	REAL250004911904	0	35	0.0	-19.48	296.01	5.70	-13.78
CC1CCN(C(=O)C2=CC=C3COCC3=C2)S1(=O)=O	REAL250004911905	0	34	0.0	-16.73	275.38	2.56	-14.17
CC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911906	0	28	0.0	-14.74	247.83	1.60	-13.14
CC(CC1=CC=C(F)C=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911907	0	38	0.0	-23.58	316.74	5.29	-18.29
CC(CC1=CC=CC(F)=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911908	0	38	0.0	-14.25	315.28	5.44	-8.81
CC1=CC=C([N+](=O)[O-])C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004911909	0	34	0.0	-18.54	292.52	4.66	-13.88
CC1CCN(C(=O)C=CC2=CSC=N2)S1(=O)=O	REAL250004911910	0	29	0.0	-19.53	267.98	1.85	-17.68
CCC1=NC(C)=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004911911	0	34	0.0	-14.67	286.67	2.95	-11.72
CC(CC(=O)N1CCC(C)S1(=O)=O)C1CCCCC1	REAL250004911912	0	44	0.0	-11.54	326.42	5.57	-5.97
CC1=NN(C)C(C)=C1C(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004911913	0	41	0.0	-31.25	321.69	2.96	-28.29
CC1CCN(C(=O)C2=CC=C(C(N)=O)N=C2)S1(=O)=O	REAL250004911914	0	32	0.0	-17.23	271.32	-1.77	-19.00
CC1CCN(C(=O)CC2=CN(C)N=C2)S1(=O)=O	REAL250004911915	0	32	0.0	-17.10	274.56	1.97	-15.13
CCN1N=C(C)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004911916	0	35	0.0	-16.18	283.15	2.57	-13.61
CC1=CC=CC(CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911917	0	35	0.0	-14.19	293.39	4.83	-9.36
CC1=CC([N+](=O)[O-])=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004911918	0	34	0.0	-14.25	292.28	4.66	-9.59
CC1CCN(C(=O)C2CCCCCC2)S1(=O)=O	REAL250004911919	0	38	0.0	-23.49	286.00	3.92	-19.57
CC1CCN(C(=O)CC2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004911920	0	33	0.0	-14.91	292.86	4.56	-10.35
CC1CCN(C(=O)C2=CC=CC(F)=C2F)S1(=O)=O	REAL250004911921	0	29	0.0	-17.10	257.81	3.54	-13.56
CC1CCN(C(=O)CC2CCCC(C)C2)S1(=O)=O	REAL250004911922	0	41	0.0	-11.69	305.33	4.82	-6.87
CC1CCN(C(=O)C2=CC=C(C(F)F)C=C2)S1(=O)=O	REAL250004911923	0	32	0.0	-15.95	271.54	4.14	-11.81
CC(C)C1=NC(C(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004911924	0	34	0.0	-17.21	293.26	3.46	-13.75
CC(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1F	REAL250004911925	0	38	0.0	-14.54	311.88	5.43	-9.11
CC1CCN(C(=O)CC2=CC=CC(Cl)=C2)S1(=O)=O	REAL250004911926	0	32	0.0	-13.58	288.72	4.68	-8.90
CC1=NOC(C)=C1C(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004911927	0	37	0.0	-27.70	297.50	3.04	-24.66
CC1=NN2C=CC=NC2=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004911928	0	34	0.0	-25.71	296.16	2.79	-22.92
CC1CCN(C(=O)C2CCOC3=CC=CC=C32)S1(=O)=O	REAL250004911929	0	37	0.0	-15.65	299.51	3.76	-11.89
CCC1=CC=C(C(C)C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911930	0	41	0.0	-12.53	327.88	6.09	-6.44
CCSC(C(=O)N1CCC(C)S1(=O)=O)C(C)C	REAL250004911931	0	38	0.0	-13.44	305.15	4.40	-9.04
CC(C)CC(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004911932	0	40	0.0	-11.70	307.09	4.49	-7.21
CCCCCCC(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004911933	0	46	0.0	-11.66	354.18	6.32	-5.34
CC1=CC=C(F)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911934	0	32	0.0	-17.47	273.43	4.13	-13.34
CC1CCN(C(=O)CCN2CCCC2=O)S1(=O)=O	REAL250004911935	0	36	0.0	-20.02	297.80	2.24	-17.78
CC1=CC=C(C)C(CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004911936	0	38	0.0	-14.32	310.17	5.32	-9.00
CC(C)CCC(=O)NCC(=O)N1CCC(C)S1(=O)=O	REAL250004911937	0	41	0.0	-17.06	331.26	1.71	-15.35
CC1CCN(C(=O)CC2CC3CCC2C3)S1(=O)=O	REAL250004911938	0	39	0.0	-12.05	297.01	4.76	-7.29
CC1CCN(C(=O)CCCN2C=CC=N2)S1(=O)=O	REAL250004911939	0	35	0.0	-17.75	295.64	2.95	-14.80
CCOCCOC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004911940	0	39	0.0	-16.13	315.64	2.47	-13.66
CC1=CC=C(C(C)C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004911941	0	38	0.0	-12.79	306.41	5.32	-7.47
CNC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004911942	0	35	0.0	-16.86	293.18	-0.17	-17.03
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1Cl	REAL250004911943	0	32	0.0	-14.37	275.16	4.33	-10.04
CC1CCN(C(=O)C2=CC=CN(C)C2=O)S1(=O)=O	REAL250004911944	0	32	0.0	-28.31	276.02	2.14	-26.17
CC1CCN(C(=O)C2=CC=CC(C(F)F)=C2)S1(=O)=O	REAL250004911945	0	32	0.0	-16.08	272.29	4.06	-12.02
CCC(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004911946	0	41	0.0	-12.68	325.71	5.99	-6.69
CC1CCN(C(=O)C2CCC3=CC=CC=C32)S1(=O)=O	REAL250004911947	0	36	0.0	-15.12	293.98	5.15	-9.97
COC(=O)NCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911948	0	33	0.0	-16.88	283.37	-1.09	-17.97
CC(=O)N1CCCC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004911949	0	39	0.0	-26.01	309.67	2.32	-23.69
CC1CCN(C(=O)CN2N=CC3=CC=CC=C32)S1(=O)=O	REAL250004911950	0	35	0.0	-19.28	300.67	3.74	-15.54
CC1=CC=CC=C1CCC(=O)N1CCC(C)S1(=O)=O	REAL250004911951	0	38	0.0	-13.31	308.74	5.45	-7.86
COC(=O)N(C)CCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911952	0	39	0.0	-18.72	324.45	2.30	-16.42
COC(=O)NCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911953	0	36	0.0	-16.56	304.80	-0.29	-16.85
CC1CCN(C(=O)CC2=CCCCC2)S1(=O)=O	REAL250004911954	0	36	0.0	-12.84	287.60	4.40	-8.44
CC1CCN(C(=O)CCCC(C)(C)C)S1(=O)=O	REAL250004911955	0	40	0.0	-11.86	309.97	4.43	-7.43
COC(=O)CSCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911956	0	35	0.0	-17.28	311.72	3.35	-13.93
CCC(CC(=O)N1CCC(C)S1(=O)=O)C(C)C	REAL250004911957	0	40	0.0	-11.29	295.34	4.11	-7.18
CC1CCN(C(=O)C2=CN=C(C3CC3)S2)S1(=O)=O	REAL250004911958	0	32	0.0	-14.87	279.42	3.25	-11.62
CC1CCN(C(=O)C2=CC=C3C(=C2)N=NN3C)S1(=O)=O	REAL250004911959	0	34	0.0	-17.62	282.96	1.72	-15.90
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=C1F	REAL250004911960	0	32	0.0	-13.99	266.45	3.92	-10.07
CC1CCN(C(=O)COCC2CCCO2)S1(=O)=O	REAL250004911961	0	37	0.0	-18.13	303.61	2.02	-16.11
CC1CCN(C(=O)C2=COC3=CC=CC=C23)S1(=O)=O	REAL250004911962	0	32	0.0	-17.97	268.21	3.75	-14.22
CC1CCN(C(=O)C2COC3=CC=CC=C32)S1(=O)=O	REAL250004911963	0	34	0.0	-14.43	277.35	3.34	-11.09
CCOC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004911964	0	39	0.0	-15.66	311.07	4.21	-11.45
CC1CCN(C(=O)C=CC2CCOCC2)S1(=O)=O	REAL250004911965	0	37	0.0	-14.37	299.57	2.67	-11.70
CC1CCN(C(=O)CCCS(C)(=O)=O)S1(=O)=O	REAL250004911966	0	34	0.0	-23.80	296.81	-0.49	-24.29
CC1=NN(C)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004911967	0	32	0.0	-16.47	262.09	1.65	-14.82
CSC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004911968	0	30	0.0	-15.26	270.86	3.82	-11.44
CC(CC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911969	0	38	0.0	-23.12	310.29	5.22	-17.90
CCN1C=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004911970	0	32	0.0	-19.05	265.76	1.91	-17.14
COC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004911971	0	31	0.0	-16.45	261.08	-2.11	-18.56
CC1CCN(C(=O)CCCN2C=CC=CC2=O)S1(=O)=O	REAL250004911972	0	38	0.0	-23.57	318.45	4.05	-19.52
CC1CCN(C(=O)CC2=CC=C(Cl)N=C2)S1(=O)=O	REAL250004911973	0	31	0.0	-14.82	283.46	2.81	-12.01
CC1CCN(C(=O)C2=CN3C=NN=C3C=C2)S1(=O)=O	REAL250004911974	0	31	0.0	-19.10	271.61	4.61	-14.49
CC1CCN(C(=O)COC2CCCCC2C)S1(=O)=O	REAL250004911975	0	42	0.0	-14.53	325.87	4.96	-9.57
CC(C)NC(=O)CCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911976	0	41	0.0	-19.69	334.96	1.93	-17.76
CC1CCN(C(=O)CC2CCOCC2)S1(=O)=O	REAL250004911977	0	36	0.0	-12.72	282.66	2.06	-10.66
CC1CCN(C(=O)CCC2=CSC=N2)S1(=O)=O	REAL250004911978	0	31	0.0	-15.41	277.70	2.00	-13.41
CC1=NN=C2C=CC(C(=O)N3CCC(C)S3(=O)=O)=CN12	REAL250004911979	0	34	0.0	-19.46	294.24	4.44	-15.02
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1F	REAL250004911980	0	35	0.0	-14.98	290.13	4.76	-10.22
CC1CCN(C(=O)C2=NC=CC3=CC=CC=C32)S1(=O)=O	REAL250004911981	0	34	0.0	-18.95	280.89	5.02	-13.93
CCNC(=O)CCCC(=O)N1CCC(C)S1(=O)=O	REAL250004911982	0	38	0.0	-19.74	314.34	1.13	-18.61
COC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=C1	REAL250004911983	0	36	0.0	-15.35	292.68	3.35	-12.00
CC1CCN(C(=O)CCC(=O)C2=CC=CC=C2)S1(=O)=O	REAL250004911984	0	37	0.0	-17.25	313.31	4.80	-12.45
CC1CCN(C(=O)C2CC3=CC=CC=C32)S1(=O)=O	REAL250004911985	0	33	0.0	-15.45	276.96	4.68	-10.77
CC1CCN(C(=O)C2CCCC(C)C2)S1(=O)=O	REAL250004911986	0	38	0.0	-23.99	284.75	3.90	-20.09
CC1=NN(C)C=C1CCC(=O)N1CCC(C)S1(=O)=O	REAL250004911987	0	38	0.0	-17.00	316.93	3.31	-13.69
CC(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC(F)=C1	REAL250004911988	0	38	0.0	-13.17	313.22	5.47	-7.70
CC1=NC(CCC(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004911989	0	34	0.0	-15.62	299.65	2.69	-12.93
CC(=CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1C	REAL250004911990	0	39	0.0	-14.73	319.29	5.99	-8.74
CC1CCN(C(=O)COC2CCOCC2)S1(=O)=O	REAL250004911991	0	37	0.0	-15.82	299.35	1.82	-14.00
CCCCC(CC)CC(=O)N1CCC(C)S1(=O)=O	REAL250004911992	0	43	0.0	-11.61	325.28	5.27	-6.34
CC1CCN(C(=O)CC2CCC3=CC=CC=C32)S1(=O)=O	REAL250004911993	0	39	0.0	-13.67	309.68	5.92	-7.75
CC1CCN(C(=O)COC2CCCC(C)C2)S1(=O)=O	REAL250004911994	0	42	0.0	-14.54	329.29	4.82	-9.72
CC1=CC=CC=C1C(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004911995	0	41	0.0	-12.96	324.35	5.94	-7.02
CC1CCN(C(=O)C2CSC3=CC=CC=C32)S1(=O)=O	REAL250004911996	0	34	0.0	-29.15	295.87	4.69	-24.46
CC1CCN(C(=O)C2CCSCC2)S1(=O)=O	REAL250004911997	0	33	0.0	-12.03	271.09	3.42	-8.61
CC(C)N1C=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004911998	0	35	0.0	-19.94	289.05	3.13	-16.81
CC(CC1CCCCC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004911999	0	44	0.0	-11.63	327.23	5.67	-5.96
CC1CCN(C(=O)CC2CCC(C)CC2)S1(=O)=O	REAL250004912000	0	41	0.0	-11.71	312.67	5.03	-6.68
CC1=NOC(COCC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912001	0	34	0.0	-19.13	297.73	0.21	-18.92
CC(CC1CCCC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912002	0	41	0.0	-11.60	311.50	5.04	-6.56
CCC(CC1CCCC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912003	0	44	0.0	-12.02	326.40	5.52	-6.50
CC1CCN(C(=O)CCC2CCCCO2)S1(=O)=O	REAL250004912004	0	39	0.0	-13.64	307.98	3.10	-10.54
CCC(OC1CCCC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912005	0	42	0.0	-12.83	323.21	4.91	-7.92
CC(OC1CCCCC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912006	0	42	0.0	-14.12	323.05	4.95	-9.17
CC(OC1CCCC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912007	0	39	0.0	-28.20	305.11	3.89	-24.31
COC1=CC=C(C(C)C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912008	0	39	0.0	-13.64	315.97	3.97	-9.67
CC1CCN(C(=O)C2CC3CCC2O3)S1(=O)=O	REAL250004912009	0	34	0.0	-12.75	260.98	1.58	-11.17
CNC(=O)C1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912010	0	36	0.0	-25.95	296.64	1.55	-24.40
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=CC(F)=C1	REAL250004912011	0	35	0.0	-13.32	292.82	4.76	-8.56
CC1=C(C(=O)N2CCC(C)S2(=O)=O)N=NN1C	REAL250004912012	0	31	0.0	-22.49	260.86	0.86	-21.63
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=CS1	REAL250004912013	0	32	0.0	-12.92	280.09	3.87	-9.05
CC1CCN(C(=O)C2=CC3=C(C=CO3)S2)S1(=O)=O	REAL250004912014	0	29	0.0	-17.32	258.49	3.07	-14.25
CC(CC1=CC=CC=C1F)C(=O)N1CCC(C)S1(=O)=O	REAL250004912015	0	38	0.0	-14.30	308.20	5.33	-8.97
CC1=CC=CC(C(C)C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912016	0	38	0.0	-12.88	306.04	5.33	-7.55
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CSC=C1	REAL250004912017	0	32	0.0	-11.90	277.69	3.64	-8.26
CCOC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=N1	REAL250004912018	0	35	0.0	-14.83	288.50	0.96	-13.87
CCCCSCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912019	0	38	0.0	-12.68	320.93	4.89	-7.79
CC1CCN(C(=O)C=CC2CCCCC2)S1(=O)=O	REAL250004912020	0	39	0.0	-13.42	308.62	5.06	-8.36
CSCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912021	0	35	0.0	-13.05	299.41	3.97	-9.08
CC1CCN(C(=O)C2=C3C=CN(C)C3=CC=C2)S1(=O)=O	REAL250004912022	0	36	0.0	-20.64	299.52	5.18	-15.46
CCCNC(=O)CCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912023	0	41	0.0	-19.73	335.83	1.90	-17.83
CC(=O)C1=CSC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912024	0	31	0.0	-18.85	273.62	3.19	-15.66
CC1=NC(C(=O)N2CCC(C)S2(=O)=O)=C2C=CC=CN12	REAL250004912025	0	35	0.0	-25.29	292.96	5.48	-19.81
CC1CCN(C(=O)CCCOC2=CC=CN=C2)S1(=O)=O	REAL250004912026	0	38	0.0	-15.70	318.00	2.79	-12.91
CC1CCN(C(=O)C2CCC(C)CC2)S1(=O)=O	REAL250004912027	0	38	0.0	-11.77	284.69	4.21	-7.56
CC1CCN(C(=O)C2=C3C=CC=CN3N=C2)S1(=O)=O	REAL250004912028	0	32	0.0	-23.33	266.69	3.03	-20.30
CC1CCN(C(=O)C2CCCCCCC2)S1(=O)=O	REAL250004912029	0	41	0.0	-23.34	294.42	4.26	-19.08
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=CO1	REAL250004912030	0	32	0.0	-15.13	269.43	3.50	-11.63
CC1=CC(F)=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912031	0	32	0.0	-16.79	266.92	4.00	-12.79
CC1CCC(CCC(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912032	0	39	0.0	-14.27	311.14	3.06	-11.21
CCCC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912033	0	34	0.0	-14.13	290.92	3.13	-11.00
CCCCCCC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912034	0	43	0.0	-12.06	335.31	5.53	-6.53
CC1CCN(C(=O)C2=CN=C3C=CSC3=C2)S1(=O)=O	REAL250004912035	0	31	0.0	-17.34	271.69	2.67	-14.67
CC1CCN(C(=O)CCC2CCOCC2)S1(=O)=O	REAL250004912036	0	39	0.0	-13.09	305.01	2.75	-10.34
CC1=CC=C(C(C)C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912037	0	35	0.0	-29.53	291.69	4.10	-25.43
CC1CCN(C(=O)CCCC2CCCC2)S1(=O)=O	REAL250004912038	0	41	0.0	-11.97	319.85	5.37	-6.60
CC1CCN(C(=O)C2=NN(C)C(C3CC3)=C2)S1(=O)=O	REAL250004912039	0	36	0.0	-19.88	299.03	3.77	-16.11
CC1CCN(C(=O)C2=CC=CC(F)=C2Cl)S1(=O)=O	REAL250004912040	0	29	0.0	-15.55	266.09	3.94	-11.61
CCCCCC(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912041	0	43	0.0	-11.62	332.68	5.54	-6.08
CC(C(=O)N1CCC(C)S1(=O)=O)C1CCCC1	REAL250004912042	0	38	0.0	-24.40	291.18	4.04	-20.36
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(F)=C1	REAL250004912043	0	32	0.0	-16.89	273.33	4.13	-12.76
CC1=CSC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912044	0	29	0.0	-14.37	256.65	3.06	-11.31
CC1CCN(C(=O)CC2=CC(F)=CC=C2F)S1(=O)=O	REAL250004912045	0	32	0.0	-14.34	283.85	4.26	-10.08
CC1CCN(C(=O)C2=CC=C(C#N)S2)S1(=O)=O	REAL250004912046	0	27	0.0	-14.59	252.65	3.31	-11.28
CC1=CC(C)=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912047	0	32	0.0	-17.66	267.22	4.13	-13.53
CC1CCN(C(=O)C2=CN(CC(N)=O)N=N2)S1(=O)=O	REAL250004912048	0	32	0.0	-33.26	281.02	-2.61	-35.87
C#CCOC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912049	0	35	0.0	-16.59	296.43	4.05	-12.54
C=CCOCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912050	0	36	0.0	-13.68	301.61	2.57	-11.11
CC1CCN(C(=O)C2CC2C2CCCCC2)S1(=O)=O	REAL250004912051	0	42	0.0	-12.72	325.71	5.78	-6.94
CC(C)CC(=O)NCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912052	0	41	0.0	-17.97	331.06	1.67	-16.30
CC1CCN(C(=O)CCC(F)(F)F)S1(=O)=O	REAL250004912053	0	28	0.0	-12.37	251.31	2.34	-10.03
CC1CCN(C(=O)CC2CCCCCC2)S1(=O)=O	REAL250004912054	0	41	0.0	-11.80	303.86	4.82	-6.98
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CN(C)N=C1	REAL250004912055	0	35	0.0	-14.77	292.35	2.43	-12.34
CC1CCN(C(=O)CCC2=COC=C2)S1(=O)=O	REAL250004912056	0	32	0.0	-14.51	274.11	2.93	-11.58
CC1CCN(C(=O)CCC2CCCOC2)S1(=O)=O	REAL250004912057	0	39	0.0	-13.09	305.22	2.76	-10.33
CC1=CC=CN=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912058	0	31	0.0	-17.21	255.64	3.47	-13.74
CC1CCN(C(=O)C2=CN=C3C(=C2)C=NN3C)S1(=O)=O	REAL250004912059	0	34	0.0	-19.79	283.90	2.31	-17.48
CC1CCN(C(=O)CCOC2CCOCC2)S1(=O)=O	REAL250004912060	0	40	0.0	-14.23	320.36	1.51	-12.72
CC1CCN(C(=O)C2C(C)(C)C2(C)C)S1(=O)=O	REAL250004912061	0	38	0.0	-12.84	291.36	4.14	-8.70
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(F)C=C1F	REAL250004912062	0	32	0.0	-13.98	278.21	4.18	-9.80
CC1CCN(C(=O)CCC2CCOC2)S1(=O)=O	REAL250004912063	0	36	0.0	-13.28	288.66	2.00	-11.28
CC1CCN(C(=O)C2=CC(C#N)=CS2)S1(=O)=O	REAL250004912064	0	27	0.0	-13.89	251.95	3.13	-10.76
CC(C)C1=NN(C)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912065	0	38	0.0	-16.14	301.63	3.01	-13.13
CC(C)C1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1C	REAL250004912066	0	38	0.0	-19.59	309.15	3.51	-16.08
COC1=CSC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912067	0	30	0.0	-14.57	261.58	2.05	-12.52
CC(C)CCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912068	0	43	0.0	-11.94	336.74	5.58	-6.36
CC1=CC=C(CCC(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912069	0	35	0.0	-14.84	296.08	3.91	-10.93
COC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912070	0	32	0.0	-16.28	261.42	2.10	-14.18
CC1CCN(C(=O)COC2CCOC2)S1(=O)=O	REAL250004912071	0	34	0.0	-17.18	281.71	1.00	-16.18
CC1CCN(C(=O)C2CC23CCCC3)S1(=O)=O	REAL250004912072	0	36	0.0	-12.88	284.55	4.45	-8.43
CC1CCN(C(=O)C2CC(F)(F)C2)S1(=O)=O	REAL250004912073	0	29	0.0	-11.83	248.21	2.71	-9.12
CC1CCN(C(=O)C2=C3CCCCC3=NN2C)S1(=O)=O	REAL250004912074	0	39	0.0	-17.49	314.54	3.51	-13.98
CCC(C)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912075	0	41	0.0	-15.33	318.00	5.84	-9.49
CC1CCN(C(=O)C2=CC=CC(Cl)=C2F)S1(=O)=O	REAL250004912076	0	29	0.0	-16.28	267.69	3.97	-12.31
CC1CCN(C(=O)CC2=CC=C(F)C=C2F)S1(=O)=O	REAL250004912077	0	32	0.0	-14.49	283.51	4.27	-10.22
CC1CCN(C(=O)CC2=CC=C(F)C(F)=C2)S1(=O)=O	REAL250004912078	0	32	0.0	-14.42	284.40	4.29	-10.13
CC1CCN(C(=O)CC2=C(F)C=CC=C2F)S1(=O)=O	REAL250004912079	0	32	0.0	-16.76	282.37	4.23	-12.53
CC1CCN(C(=O)C2CC2CC2=CC=CC=C2)S1(=O)=O	REAL250004912080	0	39	0.0	-13.21	319.00	6.40	-6.81
CC1CCN(C(=O)CC2=CC=CC(F)=C2F)S1(=O)=O	REAL250004912081	0	32	0.0	-17.56	283.70	4.27	-13.29
CC(C)CC(C)OCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912082	0	44	0.0	-12.93	347.01	4.09	-8.84
CC1CCN(C(=O)CC2CCCCO2)S1(=O)=O	REAL250004912083	0	36	0.0	-14.14	286.11	3.09	-11.05
CCN(CC)C(=O)CCC(=O)N1CCC(C)S1(=O)=O	REAL250004912084	0	41	0.0	-18.12	330.90	3.38	-14.74
COC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=C1F	REAL250004912085	0	33	0.0	-14.92	275.45	2.59	-12.33
CC1=CC(Cl)=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912086	0	32	0.0	-15.66	277.24	4.44	-11.22
CC1CCN(C(=O)C2=NN(C3CCCC3)C=C2)S1(=O)=O	REAL250004912087	0	39	0.0	-18.95	310.04	4.33	-14.62
CC1CCN(C(=O)C2=CC=NN2C2CCCC2)S1(=O)=O	REAL250004912088	0	39	0.0	-15.67	303.94	4.04	-11.63
CC(C)N1N=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912089	0	35	0.0	-15.75	280.98	2.70	-13.05
CC1CCN(C(=O)CC2=CC=CN=C2)S1(=O)=O	REAL250004912090	0	31	0.0	-15.28	266.58	2.39	-12.89
CC1CCN(C(=O)C2CCC(C)(C)CC2)S1(=O)=O	REAL250004912091	0	41	0.0	-12.05	306.14	4.56	-7.49
CC1CCN(C(=O)C2CCNC(=O)C2)S1(=O)=O	REAL250004912092	0	33	0.0	-17.32	267.97	-0.25	-17.57
CCC(CC)N1N=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912093	0	41	0.0	-15.60	319.12	4.19	-11.41
CC1=NOC(CCC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912094	0	33	0.0	-15.25	284.97	0.57	-14.68
CC(C)OC1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912095	0	38	0.0	-16.97	303.68	2.31	-14.66
COC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912096	0	32	0.0	-17.99	284.65	3.46	-14.53
CC1=CC(F)=C(C(=O)N2CCC(C)S2(=O)=O)C=C1F	REAL250004912097	0	32	0.0	-15.97	278.66	4.18	-11.79
CCC(CC)N1C=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912098	0	41	0.0	-19.15	327.62	4.64	-14.51
CC(C)OC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=N1	REAL250004912099	0	38	0.0	-14.90	308.63	1.89	-13.01
CNC(=O)C1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912100	0	35	0.0	-18.06	291.87	1.49	-16.57
CC(C)C1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912101	0	37	0.0	-17.54	300.03	4.58	-12.96
CC1CCN(C(=O)C2=CN=CC(F)=C2)S1(=O)=O	REAL250004912102	0	28	0.0	-14.66	240.71	1.57	-13.09
CC1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912103	0	31	0.0	-15.62	255.72	2.15	-13.47
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=C1Cl	REAL250004912104	0	32	0.0	-13.98	275.18	4.32	-9.66
CC1CCC(CC(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912105	0	38	0.0	-11.85	295.71	4.42	-7.43
CC1CCC(=CC(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912106	0	36	0.0	-13.79	288.05	4.39	-9.40
CC1CCN(C(=O)CNC(=O)C2=CC=CC=C2)S1(=O)=O	REAL250004912107	0	36	0.0	-18.14	306.10	1.96	-16.18
CC1CCN(C(=O)CCC2=NN=CN2)S1(=O)=O	REAL250004912108	0	31	0.0	-20.99	267.41	2.39	-18.60
CC1CCN(C(=O)CCC2=NNC=N2)S1(=O)=O	REAL250004912108	1	31	0.0	-19.02	268.00	1.98	-17.04
CC1CCN(C(=O)CC2CCSCC2)S1(=O)=O	REAL250004912109	0	36	0.0	-12.22	291.45	4.13	-8.09
CCOC(CC(=O)N1CCC(C)S1(=O)=O)C(C)C	REAL250004912110	0	41	0.0	-13.17	320.53	3.96	-9.21
CC1CCN(C(=O)CN2C=C(C3CC3)N=N2)S1(=O)=O	REAL250004912111	0	35	0.0	-20.61	297.91	2.35	-18.26
CC1=C(C)OC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912112	0	32	0.0	-17.71	269.21	4.05	-13.66
COC(=O)CC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912113	0	34	0.0	-15.24	282.23	2.46	-12.78
C=CCC(CC=C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912114	0	36	0.0	-11.76	290.12	4.24	-7.52
CC1CCN(C(=O)C2=CC=C3SC=CC3=C2)S1(=O)=O	REAL250004912115	0	32	0.0	-16.30	276.78	4.60	-11.70
CC1CCN(C(=O)C2=CC=C(C3CC3)S2)S1(=O)=O	REAL250004912116	0	33	0.0	-14.90	282.43	5.05	-9.85
CC1CCN(C(=O)C2=CC(F)=CC(Cl)=C2)S1(=O)=O	REAL250004912117	0	29	0.0	-13.85	262.25	3.85	-10.00
CCC1CCC(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912118	0	36	0.0	-14.64	283.12	3.48	-11.16
CC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1F	REAL250004912119	0	32	0.0	-17.49	271.84	4.12	-13.37
CCN1N=CC=C1C=CC(=O)N1CCC(C)S1(=O)=O	REAL250004912120	0	36	0.0	-16.11	306.10	3.15	-12.96
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=NN1CC(C)C	REAL250004912121	0	41	0.0	-18.74	321.00	3.93	-14.81
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)N=C1	REAL250004912122	0	31	0.0	-17.11	261.33	3.45	-13.66
CC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912123	0	32	0.0	-16.07	274.64	3.13	-12.94
CC1CCN(C(=O)CSCC(F)(F)F)S1(=O)=O	REAL250004912124	0	29	0.0	-14.73	275.05	2.98	-11.75
CCCC(C(=O)N1CCC(C)S1(=O)=O)C(C)C	REAL250004912125	0	40	0.0	-11.12	297.21	4.52	-6.60
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(C)=C1F	REAL250004912126	0	35	0.0	-14.32	287.12	4.56	-9.76
CC(C)N1C=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912127	0	36	0.0	-17.65	284.42	4.20	-13.45
CC1=CC=C(Cl)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912128	0	32	0.0	-14.84	281.05	4.51	-10.33
COC1=NC=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912129	0	32	0.0	-18.54	272.06	0.31	-18.23
CCOC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912130	0	35	0.0	-14.44	288.27	0.93	-13.51
CC(C)[C@H]1CC[C@H](C(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004912131	0	44	0.0	-24.02	330.12	5.22	-18.80
CC1CCN(C(=O)CN(C)C(=O)C2CC2)S1(=O)=O	REAL250004912132	0	36	0.0	-20.31	300.34	2.72	-17.59
CC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1Cl	REAL250004912133	0	32	0.0	-15.99	278.98	4.46	-11.53
CC1CCN(C(=O)CC2(C)CCCCC2)S1(=O)=O	REAL250004912134	0	41	0.0	-11.40	299.46	4.69	-6.71
CC1CCN(C(=O)C2=CC=C3C(=C2)N=CN3C)S1(=O)=O	REAL250004912135	0	35	0.0	-25.08	288.12	4.56	-20.52
CC1CCN(C(=O)C2SCCS2)S1(=O)=O	REAL250004912136	0	28	0.0	-23.74	253.99	2.50	-21.24
CC(C(=O)N1CCC(C)S1(=O)=O)C1CCOCC1	REAL250004912137	0	39	0.0	-13.24	300.08	2.39	-10.85
C=CC(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004912138	0	39	0.0	-12.86	321.08	6.00	-6.86
CC1CCN(C(=O)C2CSCCS2)S1(=O)=O	REAL250004912139	0	31	0.0	-14.20	274.35	3.24	-10.96
CSC(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912140	0	32	0.0	-13.71	272.23	2.96	-10.75
CCN(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004912141	0	40	0.0	-14.20	324.37	5.32	-8.88
CC1=CN2C(C(=O)N3CCC(C)S3(=O)=O)=CN=C2C=C1	REAL250004912142	0	35	0.0	-22.87	286.09	4.23	-18.64
CCCN1C=C(C(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004912143	0	34	0.0	-21.40	287.00	1.96	-19.44
CC1=CC(F)=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912144	0	32	0.0	-13.40	270.51	4.07	-9.33
CC(C)OC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912145	0	38	0.0	-15.78	300.97	3.79	-11.99
CCC(SC)C(=O)N1CCC(C)S1(=O)=O	REAL250004912146	0	32	0.0	-12.77	274.49	2.91	-9.86
CC(C)C1=NC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912147	0	34	0.0	-14.31	290.20	2.95	-11.36
CC1CCN(C(=O)COC2(C)CCC2)S1(=O)=O	REAL250004912148	0	36	0.0	-15.22	289.57	3.40	-11.82
CCCCN1N=CC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004912149	0	41	0.0	-18.73	324.15	3.94	-14.79
CC1CCN(C(=O)C2=CC=C(C(N)=O)O2)S1(=O)=O	REAL250004912150	0	30	0.0	-16.21	266.33	-0.52	-16.73
CC1=C2NC(C(=O)N3CCC(C)S3(=O)=O)=CC2=CC=C1	REAL250004912151	0	36	0.0	-17.83	295.12	4.69	-13.14
CCC(=O)N1CCC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912152	0	39	0.0	-17.75	309.07	2.67	-15.08
CC(C)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912153	0	37	0.0	-15.10	294.42	3.34	-11.76
CC1=C(C2CC2C(=O)N2CCC(C)S2(=O)=O)SC=C1	REAL250004912154	0	36	0.0	-14.05	311.26	5.23	-8.82
CC1CCN(C(=O)CC2CCC(C)(C)CC2)S1(=O)=O	REAL250004912155	0	44	0.0	-11.67	325.56	5.33	-6.34
CC1=CC(Cl)=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912156	0	32	0.0	-13.29	280.83	4.51	-8.78
CC(CCC(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004912157	0	41	0.0	-13.18	328.87	6.10	-7.08
CC1CCN(C(=O)C2=CC=CC3=C2OC(=O)N3)S1(=O)=O	REAL250004912158	0	32	0.0	-22.81	278.13	0.96	-21.85
CCOC(=O)NCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912159	0	39	0.0	-16.34	326.67	0.63	-15.71
CC1CCN(C(=O)CC2CCCCC2(C)C)S1(=O)=O	REAL250004912160	0	44	0.0	-11.61	318.58	5.07	-6.54
CC1CCN(C(=O)CC2CSCCS2)S1(=O)=O	REAL250004912161	0	34	0.0	-13.55	294.08	4.01	-9.54
CC1CCN(C(=O)C2=C3CCCCN3N=C2)S1(=O)=O	REAL250004912162	0	36	0.0	-19.31	282.85	2.68	-16.63
CC1=NC(C(=O)N2CCC(C)S2(=O)=O)=C(C)S1	REAL250004912163	0	31	0.0	-17.25	269.19	2.95	-14.30
CCC1=C(C(=O)N2CCC(C)S2(=O)=O)SC=N1	REAL250004912164	0	31	0.0	-14.19	264.70	2.19	-12.00
CCCC1CC(C(=O)N2CCC(C)S2(=O)=O)CCO1	REAL250004912165	0	42	0.0	-12.71	326.75	3.62	-9.09
CC1CCN(C(=O)CCCC2=CSC=C2)S1(=O)=O	REAL250004912166	0	35	0.0	-13.17	304.57	4.69	-8.48
CC(=O)C1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912167	0	34	0.0	-24.16	281.46	3.67	-20.49
CC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912168	0	34	0.0	-16.72	279.90	3.66	-13.06
CCC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912169	0	37	0.0	-16.58	302.44	4.54	-12.04
CC(=O)CCCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912170	0	42	0.0	-17.04	342.37	4.99	-12.05
CC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(F)=C1	REAL250004912171	0	34	0.0	-17.82	292.45	3.83	-13.99
CC1=CC=NC=C1C=CC(=O)N1CCC(C)S1(=O)=O	REAL250004912172	0	35	0.0	-16.86	294.47	3.40	-13.46
COC(=O)C1=CN=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912173	0	33	0.0	-15.15	290.18	1.54	-13.61
CC1CCN(C(=O)C2=CC=NC(C3CC3)=C2)S1(=O)=O	REAL250004912174	0	35	0.0	-15.27	284.67	3.53	-11.74
CC1CCN(C(=O)C2CCCCS2)S1(=O)=O	REAL250004912175	0	33	0.0	-13.98	272.15	3.48	-10.50
CCC(C)CCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912176	0	43	0.0	-11.90	333.47	5.46	-6.44
CC1CCN(C(=O)CN(C)C2CCSC2)S1(=O)=O	REAL250004912177	0	38	0.0	-13.44	304.51	1.93	-11.51
CC1CCN(C(=O)C[N@H+](C)C2CCSC2)S1(=O)=O	REAL250004912177	1	39	1.0	-38.77	306.66	4.11	-34.66
CC1CCN(C(=O)C[N@@H+](C)C2CCSC2)S1(=O)=O	REAL250004912177	1	39	1.0	-39.02	306.91	4.13	-34.89
CC1=CC(C)=C(CC(=O)N2CCC(C)S2(=O)=O)C(C)=C1	REAL250004912178	0	41	0.0	-14.30	327.50	5.85	-8.45
COCCCOCC(=O)N1CCC(C)S1(=O)=O	REAL250004912179	0	36	0.0	-16.28	301.35	1.44	-14.84
CCCCCC(CC)C(=O)N1CCC(C)S1(=O)=O	REAL250004912180	0	43	0.0	-11.57	324.42	5.44	-6.13
CC1=CC=C(CC(C)C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912181	0	41	0.0	-23.08	331.74	5.90	-17.18
CC1CCN(C(=O)C2=CC=CC(Cl)=N2)S1(=O)=O	REAL250004912182	0	28	0.0	-17.51	256.76	3.19	-14.32
CC1CCN(C(=O)C2CCC(=O)C(C)C2)S1(=O)=O	REAL250004912183	0	37	0.0	-13.70	295.24	3.41	-10.29
CC1CCN(C(=O)C2=NN(C(F)F)C=C2)S1(=O)=O	REAL250004912184	0	29	0.0	-19.99	261.46	1.91	-18.08
C=CCCOCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912185	0	42	0.0	-13.00	344.51	4.14	-8.86
CCC(C)N1N=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004912186	0	41	0.0	-19.88	328.78	4.44	-15.44
CC1CCN(C(=O)C(F)CC2=CC=CC=C2)S1(=O)=O	REAL250004912187	0	35	0.0	-14.93	298.42	4.95	-9.98
COCCCC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912188	0	38	0.0	-13.33	304.49	2.26	-11.07
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CC2=C[NH+]=CN21	REAL250004912189	0	36	1.0	-41.07	297.60	5.55	-35.52
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CC2=CN=CN21	REAL250004912189	1	35	0.0	-17.18	292.49	5.18	-12.00
CC1CCN(C(=O)CSC2=NN=NN2C)S1(=O)=O	REAL250004912190	0	31	0.0	-18.59	285.19	0.78	-17.81
CC1CCN(C(=O)CN2CCC3=CC=CC=C32)S1(=O)=O	REAL250004912191	0	38	0.0	-14.86	306.00	3.38	-11.48
CC1CCN(C(=O)CN(C)C2=CC=CC=C2)S1(=O)=O	REAL250004912192	0	37	0.0	-14.78	302.26	4.38	-10.40
CSC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=N1	REAL250004912193	0	32	0.0	-14.79	277.94	2.68	-12.11
CCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1CC	REAL250004912194	0	41	0.0	-15.72	316.71	5.79	-9.93
CC1=CC(CCC(=O)N2CCC(C)S2(=O)=O)=CC(C)=C1	REAL250004912195	0	41	0.0	-13.65	336.19	6.30	-7.35
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(=O)N1	REAL250004912196	0	32	0.0	-21.42	277.21	0.86	-20.56
CCCC(CCC)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912197	0	43	0.0	-11.70	329.10	5.37	-6.33
CC1CCN(C(=O)CCCC(F)(F)F)S1(=O)=O	REAL250004912198	0	31	0.0	-13.52	272.81	3.12	-10.40
CCCC(=CC(=O)N1CCC(C)S1(=O)=O)CCC	REAL250004912199	0	41	0.0	-13.19	324.21	5.50	-7.69
CC1CCN(C(=O)C2=CC3=NC=CN=C3C=C2)S1(=O)=O	REAL250004912200	0	33	0.0	-21.54	275.96	1.68	-19.86
CC1CCN(C(=O)C2CCC(=O)CC2C)S1(=O)=O	REAL250004912201	0	37	0.0	-13.85	292.62	3.27	-10.58
CC1CCN(C(=O)C2=CC=C3N=S=NC3=C2)S1(=O)=O	REAL250004912202	0	30	0.0	-18.19	264.26	1.55	-16.64
CC1CCN(C(=O)C=C2CCSCC2)S1(=O)=O	REAL250004912203	0	34	0.0	-13.34	282.74	3.89	-9.45
CSC(C)CCC(=O)N1CCC(C)S1(=O)=O	REAL250004912204	0	35	0.0	-13.68	294.21	3.74	-9.94
COC1=C(C)C=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004912205	0	39	0.0	-15.98	312.85	4.15	-11.83
CC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=N1	REAL250004912206	0	33	0.0	-15.94	276.21	1.91	-14.03
CC1=NC(C)=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912207	0	31	0.0	-17.37	262.51	0.68	-16.69
CC1CCN(C(=O)CN2N=CN(C)C2=O)S1(=O)=O	REAL250004912208	0	32	0.0	-25.25	280.58	2.59	-22.66
CC1=CC=CC(C)=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004912209	0	38	0.0	-14.20	305.84	5.20	-9.00
CC1CCN(C(=O)CC2=CC=CC=C2CC#N)S1(=O)=O	REAL250004912210	0	36	0.0	-17.36	308.22	5.04	-12.32
CCC1=NN(C)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912211	0	35	0.0	-16.40	283.70	2.37	-14.03
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=NN1C(C)C	REAL250004912212	0	38	0.0	-19.18	301.78	3.08	-16.10
CC1=CC(C=CC(=O)N2CCC(C)S2(=O)=O)=CC(C)=C1	REAL250004912213	0	39	0.0	-15.35	324.53	5.97	-9.38
COCC(=O)N(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912214	0	36	0.0	-22.98	302.57	1.41	-21.57
CC1CCN(C(=O)CCC2=CC=CN=C2)S1(=O)=O	REAL250004912215	0	34	0.0	-14.79	288.21	3.20	-11.59
CC1CCN(C(=O)C2=CC3=CC=CN=C3C=C2)S1(=O)=O	REAL250004912216	0	34	0.0	-18.00	281.02	3.60	-14.40
COC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1F	REAL250004912217	0	33	0.0	-19.63	280.79	2.78	-16.85
CC1CCN(C(=O)C2CCCC(C)(C)C2)S1(=O)=O	REAL250004912218	0	41	0.0	-24.26	308.22	4.40	-19.86
CC1CCN(C(=O)C2=CN3C(=O)NN=C3C=C2)S1(=O)=O	REAL250004912219	0	32	0.0	-19.03	283.88	1.68	-17.35
CC1CCN(C(=O)CCC2=CN=CC(F)=C2)S1(=O)=O	REAL250004912220	0	34	0.0	-13.80	294.64	3.25	-10.55
CC1CCN(C(=O)C2CCC3CCCCC3C2)S1(=O)=O	REAL250004912221	0	45	0.0	-12.00	334.23	5.99	-6.01
CC1CCN(C(=O)C2=CC=C(Cl)C(F)=C2)S1(=O)=O	REAL250004912222	0	29	0.0	-12.60	262.33	3.79	-8.81
CC1CCN(C(=O)C2=CC3=CN=CN3C=C2)S1(=O)=O	REAL250004912223	0	32	0.0	-18.56	278.75	4.78	-13.78
CC1CCN(C(=O)C2=CC3=C[NH+]=CN3C=C2)S1(=O)=O	REAL250004912223	1	33	1.0	-43.44	281.06	5.31	-38.13
COC(=O)N[C@@H](C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912224	0	33	0.0	-23.17	282.04	-1.12	-24.29
CC1CCN(C(=O)CCCSC(C)(C)C)S1(=O)=O	REAL250004912225	0	41	0.0	-13.23	334.24	5.18	-8.05
CC1CCN(C(=O)C2=CN=CC3=CC=CC=C32)S1(=O)=O	REAL250004912226	0	34	0.0	-20.49	284.69	3.82	-16.67
CC(C(=O)N1CCC(C)S1(=O)=O)=C1CCCC1	REAL250004912227	0	36	0.0	-13.39	287.16	4.27	-9.12
CC1CCN(C(=O)CCC2=CC=NC=C2)S1(=O)=O	REAL250004912228	0	34	0.0	-14.48	288.03	3.21	-11.27
CC1CCN(C(=O)CCC2=CC=CC=N2)S1(=O)=O	REAL250004912229	0	34	0.0	-16.00	287.59	3.20	-12.80
CC1=CC=C2OC(C(=O)N3CCC(C)S3(=O)=O)=CC2=N1	REAL250004912230	0	34	0.0	-20.05	291.05	3.81	-16.24
C=C(C)C(CC(=O)N1CCC(C)S1(=O)=O)OCC	REAL250004912231	0	39	0.0	-13.50	318.82	3.91	-9.59
CCC(CC)C(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912232	0	40	0.0	-10.86	293.36	4.23	-6.63
CC1=C(CCC(=O)N2CCC(C)S2(=O)=O)C=NN1C	REAL250004912233	0	38	0.0	-16.83	313.98	3.18	-13.65
COC1CCC(CC(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004912234	0	42	0.0	-13.00	322.22	3.57	-9.43
CC1CCN(C(=O)C2CCOC(C)C2)S1(=O)=O	REAL250004912235	0	36	0.0	-12.25	274.30	2.01	-10.24
CC1=C(C=CC(=O)N2CCC(C)S2(=O)=O)C=NN1C	REAL250004912236	0	36	0.0	-19.52	303.38	2.94	-16.58
CC1CCN(C(=O)C2=CN=C3C(=C2)N=CN3C)S1(=O)=O	REAL250004912237	0	34	0.0	-22.83	283.54	3.63	-19.20
CCC1=CC=C(C=CC(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912238	0	36	0.0	-18.03	307.59	4.45	-13.58
CC1CCN(C(=O)C2=CC=[N+]([O-])C=C2)S1(=O)=O	REAL250004912239	0	29	0.0	-21.96	246.79	1.92	-20.04
CC1CCN(C(=O)C2=CC=NC(N(C)C)=C2)S1(=O)=O	REAL250004912240	0	36	0.0	-16.33	288.24	3.13	-13.20
CC1CCN(C(=O)C2=CC=C3N=CNC3=N2)S1(=O)=O	REAL250004912241	0	31	0.0	-20.15	265.41	3.47	-16.68
CC1CCN(C(=O)C2=CC=C3N=CN=C3N2)S1(=O)=O	REAL250004912241	1	31	0.0	-20.07	273.00	2.17	-17.90
CC1CCN(C(=O)C2=CC3=NNN=C3N=C2)S1(=O)=O	REAL250004912242	0	30	0.0	-17.88	254.26	-0.18	-18.06
CC(C)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912243	0	35	0.0	-14.56	293.92	4.89	-9.67
COC(=O)C1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912244	0	34	0.0	-18.54	289.24	2.17	-16.37
CC1CCN(C(=O)CCC(=O)C2=CC=CN=C2)S1(=O)=O	REAL250004912245	0	36	0.0	-17.22	308.39	3.04	-14.18
CC1CCN(C(=O)C2=CC=C(N(C)C)C=N2)S1(=O)=O	REAL250004912246	0	36	0.0	-18.03	292.42	3.20	-14.83
CC1=NC(C)=C(C(=O)N2CCC(C)S2(=O)=O)N=C1C	REAL250004912247	0	36	0.0	-20.22	300.27	1.30	-18.92
CC1CCN(C(=O)C2CC23CCOC3)S1(=O)=O	REAL250004912248	0	34	0.0	-13.69	275.69	1.92	-11.77
CC1CCN(C(=O)C2=C3SC=CC3=CC=C2)S1(=O)=O	REAL250004912249	0	32	0.0	-18.20	282.43	4.80	-13.40
CC1CCN(C(=O)CC2=CC=CC([N+](=O)[O-])=C2)S1(=O)=O	REAL250004912250	0	34	0.0	-17.26	300.20	4.84	-12.42
CCC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912251	0	38	0.0	-13.80	314.90	5.61	-8.19
CC1=C(C(=O)N2CCC(C)S2(=O)=O)OC(C2CC2)=N1	REAL250004912252	0	35	0.0	-17.68	293.49	2.42	-15.26
CC1CCN(C(=O)CC2=CC=C3COCC3=C2)S1(=O)=O	REAL250004912253	0	37	0.0	-15.02	307.96	3.47	-11.55
CC(CCC(C)(C)C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912254	0	43	0.0	-11.97	326.05	4.89	-7.08
CC1CCN(C(=O)C2=CC=C3N=NN(C)C3=C2)S1(=O)=O	REAL250004912255	0	34	0.0	-18.42	283.22	1.79	-16.63
CC1CCN(C(=O)CC2CCOC(C)(C)C2)S1(=O)=O	REAL250004912256	0	42	0.0	-12.59	317.63	3.20	-9.39
CC1CCN(C(=O)CNC(=O)C2=CC=CO2)S1(=O)=O	REAL250004912257	0	33	0.0	-18.09	290.32	-0.04	-18.13
CC1CCN(C(=O)CN2CCOCC2)S1(=O)=O	REAL250004912258	0	35	0.0	-13.76	278.16	-0.87	-14.63
CCC(C(=O)N1CCC(C)S1(=O)=O)[NH+](CC)CC	REAL250004912259	0	43	1.0	-30.92	308.41	4.12	-26.80
CCC(C(=O)N1CCC(C)S1(=O)=O)N(CC)CC	REAL250004912259	1	42	0.0	-12.40	302.69	1.83	-10.57
CC1CCN(C(=O)C2=COC(C(N)=O)=C2)S1(=O)=O	REAL250004912260	0	30	0.0	-21.72	260.83	-1.83	-23.55
CC1CCN(C(=O)C2CC3(CC(C#N)C3)C2)S1(=O)=O	REAL250004912261	0	37	0.0	-19.02	304.58	4.64	-14.38
CCC1CC(CC(=O)N2CCC(C)S2(=O)=O)CCO1	REAL250004912262	0	42	0.0	-12.48	324.55	3.64	-8.84
CC1CCN(C(=O)C2=CC=C3C=CNC3=N2)S1(=O)=O	REAL250004912263	0	32	0.0	-19.85	271.05	3.85	-16.00
CC1CCN(C(=O)C2=CC(=O)NC(Cl)=C2)S1(=O)=O	REAL250004912264	0	29	0.0	-16.55	272.53	0.68	-15.87
CC1=NSC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912265	0	28	0.0	-13.45	248.72	1.66	-11.79
COC(=O)C1=NOC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912266	0	31	0.0	-16.53	279.13	2.42	-14.11
CCC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1C	REAL250004912267	0	35	0.0	-19.97	290.40	2.99	-16.98
CC1CCN(C(=O)C2=CC3=NC=CN=C3N=C2)S1(=O)=O	REAL250004912268	0	32	0.0	-23.19	271.23	0.73	-22.46
CC1CCN(C(=O)C2COCCN2C)S1(=O)=O	REAL250004912269	0	35	0.0	-14.71	273.69	-1.10	-15.81
CC1CCN(C(=O)C2=CC=CN3C(=O)NN=C23)S1(=O)=O	REAL250004912270	0	32	0.0	-21.74	283.31	1.72	-20.02
C#CCCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912271	0	36	0.0	-13.75	303.45	4.82	-8.93
CC1CCN(C(=O)C2CC(C)CC(C)C2)S1(=O)=O	REAL250004912272	0	41	0.0	-12.12	312.29	4.94	-7.18
CC1CCN(C(=O)C2CCC(C)(C)C2)S1(=O)=O	REAL250004912273	0	38	0.0	-12.33	295.00	4.13	-8.20
CCCN1C=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912274	0	35	0.0	-18.58	287.26	2.67	-15.91
C[C@H](C(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004912275	0	35	0.0	-25.75	284.91	4.37	-21.38
C[C@@H](C(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004912276	0	35	0.0	-25.87	286.98	4.44	-21.43
CCC1CC(C(=O)N2CCC(C)S2(=O)=O)CCO1	REAL250004912277	0	39	0.0	-12.13	295.07	2.84	-9.29
CC(C)CN1C=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912278	0	38	0.0	-18.51	307.05	3.43	-15.08
CC(C)OCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912279	0	38	0.0	-13.52	308.97	2.74	-10.78
CC1=NN(C(C)(C)C)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912280	0	41	0.0	-16.63	321.96	3.67	-12.96
CC(C)OC1=CN=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912281	0	37	0.0	-14.45	308.53	1.28	-13.17
CC1CCN(C(=O)C2=NN3CCCOC3=C2)S1(=O)=O	REAL250004912282	0	34	0.0	-20.37	281.74	0.85	-19.52
CC1CCN(C(=O)C2CC3=CC=CC=C3C2)S1(=O)=O	REAL250004912283	0	36	0.0	-13.02	287.34	5.36	-7.66
COC1(CC(=O)N2CCC(C)S2(=O)=O)CCC1	REAL250004912284	0	36	0.0	-13.88	285.03	2.09	-11.79
CC1CCN(C(=O)C2CCCOC2C)S1(=O)=O	REAL250004912285	0	36	0.0	-28.11	278.24	2.83	-25.28
CC(=O)C(C)(C)CCC(=O)N1CCC(C)S1(=O)=O	REAL250004912286	0	39	0.0	-17.50	307.89	3.42	-14.08
CC1=CSC(C(=O)N2CCC(C)S2(=O)=O)=C1Cl	REAL250004912287	0	29	0.0	-14.27	264.34	3.87	-10.40
CC1CCN(C(=O)C2=CC=C(C3CCC3)C=C2)S1(=O)=O	REAL250004912288	0	39	0.0	-15.37	305.47	5.82	-9.55
CC1CCN(C(=O)CCC2=CC=CC=N2)S1(=O)=O	REAL250004912289	0	34	0.0	-16.00	287.59	3.20	-12.80
CC1CCN(C(=O)C2=CC(Cl)=CS2)S1(=O)=O	REAL250004912290	0	26	0.0	-12.52	247.96	3.23	-9.29
CC1CCN(C(=O)CCC2=CC=NC=N2)S1(=O)=O	REAL250004912291	0	33	0.0	-16.18	282.56	3.00	-13.18
CC1=CN2C=CN=C(C(=O)N3CCC(C)S3(=O)=O)C2=N1	REAL250004912292	0	34	0.0	-25.24	288.18	4.10	-21.14
CC1CCN(C(=O)C2=CSC(Cl)=C2)S1(=O)=O	REAL250004912293	0	26	0.0	-13.02	247.51	2.95	-10.07
CC1CCN(C(=O)CCCCC2=NNN=C2)S1(=O)=O	REAL250004912294	0	37	0.0	-16.00	309.93	1.60	-14.40
CC1CCN(C(=O)CCCCC2=CNN=N2)S1(=O)=O	REAL250004912294	1	37	0.0	-19.83	310.03	1.68	-18.15
COC1CCC(C(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004912295	0	39	0.0	-12.77	303.33	2.72	-10.05
CCN1C=C(CC(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912296	0	35	0.0	-16.81	296.03	2.83	-13.98
CC(C)N1C=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912297	0	35	0.0	-18.30	284.42	2.42	-15.88
CC1CCN(C(=O)C2CCCC(C(N)=O)C2)S1(=O)=O	REAL250004912298	0	39	0.0	-21.45	300.77	0.17	-21.28
CCC1=CC=CC=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004912299	0	38	0.0	-13.92	307.42	5.31	-8.61
CC1CCN(C(=O)C2=NOC3=C2CCCCC3)S1(=O)=O	REAL250004912300	0	38	0.0	-18.88	296.93	4.43	-14.45
CC(=O)[C@@H]1C[C@H](C(=O)N2CCC(C)S2(=O)=O)C1(C)C	REAL250004912301	0	40	0.0	-15.67	308.96	4.06	-11.61
CC1CCN(C(=O)C=CC2=CC=CN2)S1(=O)=O	REAL250004912302	0	31	0.0	-15.77	266.66	2.56	-13.21
CC1CCN(C(=O)C2=CC3=CC=CC(F)=C3O2)S1(=O)=O	REAL250004912303	0	32	0.0	-22.36	281.01	5.09	-17.27
CC(=O)N1CC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912304	0	33	0.0	-16.81	278.72	0.97	-15.84
COCCN1N=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912305	0	36	0.0	-15.54	294.36	1.04	-14.50
CC[C@H]1CC[C@H](C(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004912306	0	41	0.0	-23.99	313.32	4.76	-19.23
CC(C)C1(C)CC1C(=O)N1CCC(C)S1(=O)=O	REAL250004912307	0	38	0.0	-13.01	291.33	4.06	-8.95
COCCN1C=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912308	0	36	0.0	-19.49	304.00	1.67	-17.82
COC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1C	REAL250004912309	0	33	0.0	-19.90	272.62	0.11	-19.79
CCN1N=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912310	0	32	0.0	-15.66	260.69	1.99	-13.67
CC1CCN(C(=O)C2=CC([N+](=O)[O-])=NN2C)S1(=O)=O	REAL250004912311	0	31	0.0	-17.68	269.89	2.81	-14.87
CC1CCN(C(=O)C2=CCCCCC2)S1(=O)=O	REAL250004912312	0	36	0.0	-13.16	282.80	4.07	-9.09
CC1CCN(C(=O)CCN2C=CN=N2)S1(=O)=O	REAL250004912313	0	31	0.0	-19.28	268.20	0.91	-18.37
CCCCN1C=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=N1	REAL250004912314	0	41	0.0	-15.82	326.61	4.03	-11.79
CC1CCN(C(=O)C2=C3C=CC=CC3=NN2C)S1(=O)=O	REAL250004912315	0	35	0.0	-19.47	298.05	3.27	-16.20
CC1CCN(C(=O)C2CCN(C)C2=O)S1(=O)=O	REAL250004912316	0	33	0.0	-24.07	274.18	0.85	-23.22
CC1CCN(C(=O)C2CCCC2(C)C)S1(=O)=O	REAL250004912317	0	38	0.0	-11.73	285.25	4.04	-7.69
CC(=O)CC(C)(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912318	0	39	0.0	-15.89	300.34	3.67	-12.22
CC1CCN(C(=O)C2=C3C=NC=CN3N=C2)S1(=O)=O	REAL250004912319	0	31	0.0	-19.34	261.85	1.19	-18.15
CC1=C(C(=O)N2CCC(C)S2(=O)=O)OC(CC2CC2)=N1	REAL250004912320	0	38	0.0	-16.92	315.59	2.99	-13.93
CCOC1CC(CC(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912321	0	39	0.0	-14.20	315.00	3.20	-11.00
CC1CCN(C(=O)C2=NNC3=C2CCCCC3)S1(=O)=O	REAL250004912322	0	39	0.0	-18.60	300.20	3.28	-15.32
COC1=NC=C(C=CC(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912323	0	35	0.0	-17.13	303.50	-0.63	-17.76
COCC1=CC=CC(CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912324	0	39	0.0	-15.26	326.75	3.89	-11.37
CC1CCN(C(=O)CCC2=CC=NN2C)S1(=O)=O	REAL250004912325	0	35	0.0	-15.82	293.67	2.51	-13.31
CCC1=NC(C(=O)N2CCC(C)S2(=O)=O)=CO1	REAL250004912326	0	31	0.0	-17.59	265.41	0.91	-16.68
CCOC1=NC(C(=O)N2CCC(C)S2(=O)=O)=CO1	REAL250004912327	0	32	0.0	-19.24	276.70	-0.15	-19.39
C[C@H](OCC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912328	0	39	0.0	-30.24	323.03	4.94	-25.30
CC1CCN(C(=O)C2=CC(=O)NC(C3CC3)=C2)S1(=O)=O	REAL250004912329	0	36	0.0	-19.91	305.72	2.50	-17.41
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(Cl)=N1	REAL250004912330	0	31	0.0	-15.98	272.74	2.56	-13.42
CC1CCN(C(=O)CC2C=CCCC2)S1(=O)=O	REAL250004912331	0	36	0.0	-12.55	284.14	4.33	-8.22
CCCCCCN(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912332	0	45	0.0	-12.63	349.20	3.38	-9.25
CCCCCC[N@H+](C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912332	1	46	1.0	-35.81	351.28	5.64	-30.17
CCCCCC[N@@H+](C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912332	1	46	1.0	-35.82	350.99	5.64	-30.18
CC1CCCC1CC(=O)N1CCC(C)S1(=O)=O	REAL250004912333	0	38	0.0	-11.97	295.76	4.40	-7.57
CC1CCN(C(=O)CCC(=O)C2=CC=CC=N2)S1(=O)=O	REAL250004912334	0	36	0.0	-17.75	309.86	3.17	-14.58
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=C1	REAL250004912335	0	35	0.0	-25.72	284.68	4.37	-21.35
CCOC1=CN=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912336	0	34	0.0	-14.42	288.40	0.35	-14.07
CC1CCN(C(=O)C2=CC=C(C#N)C(Cl)=C2)S1(=O)=O	REAL250004912337	0	30	0.0	-13.15	275.96	4.02	-9.13
CCC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CN(C)C1=O	REAL250004912338	0	38	0.0	-17.86	318.37	3.55	-14.31
CC1CCN(C(=O)CC2CC2(Cl)Cl)S1(=O)=O	REAL250004912339	0	29	0.0	-13.21	274.38	3.74	-9.47
CC1=CC(C)=NC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912340	0	34	0.0	-17.31	282.98	4.02	-13.29
CC1CCN(C(=O)C2=CC3=C(C=N2)CCCC3)S1(=O)=O	REAL250004912341	0	38	0.0	-16.58	302.36	5.29	-11.29
CC1=C(C#N)C=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912342	0	33	0.0	-15.07	282.89	4.25	-10.82
CC1CCN(C(=O)C2CCCC(F)(F)C2)S1(=O)=O	REAL250004912343	0	35	0.0	-23.60	285.36	3.64	-19.96
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C#N	REAL250004912344	0	33	0.0	-17.89	279.74	4.11	-13.78
CC1CCN(C(=O)C2=C3N=NN(C)C3=NC=C2)S1(=O)=O	REAL250004912345	0	33	0.0	-22.62	284.49	1.22	-21.40
CC1CC(C)C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912346	0	36	0.0	-14.03	273.47	3.65	-10.38
CC1CCN(C(=O)COC2=CSC=C2)S1(=O)=O	REAL250004912347	0	30	0.0	-15.47	271.69	3.07	-12.40
CC1CCN(C(=O)C2CC2C2=CC=CC(F)=C2)S1(=O)=O	REAL250004912348	0	36	0.0	-14.79	297.97	5.48	-9.31
CC1CCN(C(=O)C2CC[NH+](C3CC3)CC2)S1(=O)=O	REAL250004912349	0	42	1.0	-37.54	315.76	4.69	-32.85
CC1CCN(C(=O)[C@H]2C[C@@H]2C(F)F)S1(=O)=O	REAL250004912350	0	29	0.0	-15.49	254.66	2.83	-12.66
CC1CCN(C(=O)CC2=CC=C(Cl)S2)S1(=O)=O	REAL250004912351	0	29	0.0	-12.87	279.25	3.90	-8.97
CC1=C(Cl)C=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912352	0	32	0.0	-13.87	276.91	4.47	-9.40
CC1CCN(C(=O)C2CCCOCC2)S1(=O)=O	REAL250004912353	0	36	0.0	-25.02	277.04	2.06	-22.96
CC1=C(C)SC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912354	0	31	0.0	-18.33	266.42	2.09	-16.24
CC1CCN(C(=O)C2CCCC3=NN(C)C=C32)S1(=O)=O	REAL250004912355	0	39	0.0	-16.98	311.19	3.49	-13.49
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=C(C#N)O1	REAL250004912356	0	30	0.0	-14.26	261.18	2.70	-11.56
CC1CCN(C(=O)CC2CCC(F)(F)C2)S1(=O)=O	REAL250004912357	0	35	0.0	-13.59	287.97	3.98	-9.61
CC1CCN(C(=O)CCCC2CCOCC2)S1(=O)=O	REAL250004912358	0	42	0.0	-13.20	326.57	3.54	-9.66
CC1CCN(C(=O)C2=CC=CC(C3CCC3)=C2)S1(=O)=O	REAL250004912359	0	39	0.0	-15.36	305.90	5.79	-9.57
COC(C(=O)N1CCC(C)S1(=O)=O)C1=CN(C)N=C1	REAL250004912360	0	36	0.0	-16.80	299.55	2.08	-14.72
CC(=O)C1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=C1C	REAL250004912361	0	37	0.0	-15.56	293.43	4.57	-10.99
CC1CCN(C(=O)C2=CC=NN2CC(F)F)S1(=O)=O	REAL250004912362	0	32	0.0	-16.07	273.27	2.26	-13.81
CC1CCN(C(=O)C2CCC(F)(F)C2)S1(=O)=O	REAL250004912363	0	32	0.0	-12.64	266.94	3.22	-9.42
CC1=NC(CC(=O)N2CCC(C)S2(=O)=O)=C(C)S1	REAL250004912364	0	34	0.0	-16.77	297.45	2.53	-14.24
CC1=CSC(CCC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912365	0	34	0.0	-14.88	299.99	2.68	-12.20
CC1CCN(C(=O)C2=CC3=CC=NC=C3N=C2)S1(=O)=O	REAL250004912366	0	33	0.0	-15.89	276.27	1.83	-14.06
CCC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CO1	REAL250004912367	0	32	0.0	-15.60	261.96	2.96	-12.64
CC1C(C(=O)N2CCC(C)S2(=O)=O)C1C1=CC=CC=C1	REAL250004912368	0	39	0.0	-14.15	317.33	6.00	-8.15
CC1CCN(C(=O)CC(C)(C)C(F)(F)F)S1(=O)=O	REAL250004912369	0	34	0.0	-11.40	279.87	3.32	-8.08
CC1CCN(C(=O)C2=NN(CC(F)F)C=C2)S1(=O)=O	REAL250004912370	0	32	0.0	-19.36	283.30	2.91	-16.45
CC1CCN(C(=O)C2=COC(C3CCC3)=N2)S1(=O)=O	REAL250004912371	0	35	0.0	-17.63	290.14	2.21	-15.42
CC1CCN(C(=O)CC2CCCOC2)S1(=O)=O	REAL250004912372	0	36	0.0	-13.43	282.80	2.08	-11.35
CC1CCN(C(=O)CCC2=CN=CC=N2)S1(=O)=O	REAL250004912373	0	33	0.0	-16.16	282.40	1.34	-14.82
CC1CCN(C(=O)C2CCC3=C(C2)N(C)N=C3)S1(=O)=O	REAL250004912374	0	39	0.0	-26.51	313.75	3.26	-23.25
CC1CCN(C(=O)[C@H]2C[C@@H]2C2=CC=CC(F)=C2)S1(=O)=O	REAL250004912375	0	36	0.0	-14.54	306.00	5.55	-8.99
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CN1C	REAL250004912376	0	33	0.0	-18.71	264.94	3.46	-15.25
CC1=NC2=CC(C(=O)N3CCC(C)S3(=O)=O)=CC=C2O1	REAL250004912377	0	34	0.0	-17.89	282.63	0.92	-16.97
CC1=NC2=C(C(=O)N3CCC(C)S3(=O)=O)C=CC=C2O1	REAL250004912378	0	34	0.0	-23.04	290.06	1.09	-21.95
CC1CCN(C(=O)C2CCOCC2C)S1(=O)=O	REAL250004912379	0	36	0.0	-26.63	284.04	1.61	-25.02
CC1CCN(C(=O)C2CC3CCCC(C3)C2)S1(=O)=O	REAL250004912380	0	42	0.0	-24.01	308.18	4.87	-19.14
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NS1	REAL250004912381	0	28	0.0	-16.61	251.44	2.43	-14.18
CCC1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912382	0	34	0.0	-15.32	277.20	2.92	-12.40
CC1CCN(C(=O)C2=CC=C(Cl)N=C2)S1(=O)=O	REAL250004912383	0	28	0.0	-13.38	251.17	1.93	-11.45
CC1CCN(C(=O)C2=CC=CC(N(C)C)=C2)S1(=O)=O	REAL250004912384	0	37	0.0	-16.81	292.68	3.64	-13.17
CC1CCN(C(=O)C2=COC(C3CC3)=N2)S1(=O)=O	REAL250004912385	0	32	0.0	-18.09	275.66	1.73	-16.36
CC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912386	0	31	0.0	-15.56	272.79	3.25	-12.31
CC1CCN(C(=O)C2CC(=O)C3=CC=CC=C32)S1(=O)=O	REAL250004912387	0	35	0.0	-15.52	289.08	4.42	-11.10
CC1=CC(=O)N(CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912388	0	35	0.0	-23.44	297.61	3.41	-20.03
CC1CCN(C(=O)C2CCC(=O)C3=CC=CN32)S1(=O)=O	REAL250004912389	0	36	0.0	-16.13	296.00	3.57	-12.56
CC1CCN(C(=O)CCOCC(F)F)S1(=O)=O	REAL250004912390	0	32	0.0	-17.08	280.27	1.55	-15.53
CC1CCN(C(=O)C(F)CC2CCCCC2)S1(=O)=O	REAL250004912391	0	41	0.0	-13.17	317.09	5.10	-8.07
CC1CCN(C(=O)CC2CCC(=O)C2C)S1(=O)=O	REAL250004912392	0	37	0.0	-13.90	298.51	3.50	-10.40
COC1CCCC(CC(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912393	0	42	0.0	-13.62	321.90	3.59	-10.03
CC1CCN(C(=O)C2CC3=CC=C(F)C=C32)S1(=O)=O	REAL250004912394	0	33	0.0	-15.12	283.76	4.72	-10.40
CC1CCN(C(=O)CC2OCCCO2)S1(=O)=O	REAL250004912395	0	34	0.0	-15.55	277.36	1.58	-13.97
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=N1	REAL250004912396	0	31	0.0	-15.36	256.07	2.16	-13.20
CC1CCN(C(=O)C2=CN(C(C)(C)C)N=N2)S1(=O)=O	REAL250004912397	0	37	0.0	-20.98	304.45	2.28	-18.70
CC1CCN(C(=O)COC2CCC(C)CC2)S1(=O)=O	REAL250004912398	0	42	0.0	-14.38	329.05	4.83	-9.55
CC1CCN(C(=O)C2=C(C#N)N(C)N=C2)S1(=O)=O	REAL250004912399	0	30	0.0	-16.37	262.37	1.16	-15.21
CC1CCN(C(=O)C=CC2=CN(C)C=C2)S1(=O)=O	REAL250004912400	0	34	0.0	-19.40	290.29	4.39	-15.01
CC1CCN(C(=O)CCC(=O)C2=CN(C)N=C2)S1(=O)=O	REAL250004912401	0	37	0.0	-19.02	318.32	2.66	-16.36
CCC(C)C(OC)C(=O)N1CCC(C)S1(=O)=O	REAL250004912402	0	38	0.0	-13.77	289.96	3.23	-10.54
CC1CCN(C(=O)CC2=CC=C(C(N)=O)C=C2)S1(=O)=O	REAL250004912403	0	36	0.0	-19.30	306.55	0.95	-18.35
CC1CCN(C(=O)CCC(=O)OC(C)(C)C)S1(=O)=O	REAL250004912404	0	40	0.0	-14.97	322.11	4.01	-10.96
COC1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912405	0	31	0.0	-13.90	258.32	0.16	-13.74
CC1CCN(C(=O)C2=C(Cl)OC=C2)S1(=O)=O	REAL250004912406	0	26	0.0	-14.90	236.88	1.98	-12.92
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(Cl)=C1	REAL250004912407	0	32	0.0	-15.56	282.06	4.52	-11.04
COC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)N=C1	REAL250004912408	0	35	0.0	-17.15	295.01	1.81	-15.34
CC1CCN(C(=O)C2=CC=CC(C[NH+](C)C)=C2)S1(=O)=O	REAL250004912409	0	41	1.0	-47.04	318.57	5.12	-41.92
CC1CCN(C(=O)C2=CC=C3OC(=O)NC3=C2)S1(=O)=O	REAL250004912410	0	32	0.0	-16.68	270.85	0.76	-15.92
CC1CCN(C(=O)C2=C(CC(N)=O)OC=C2)S1(=O)=O	REAL250004912411	0	33	0.0	-23.20	278.25	-0.97	-24.17
CC1CCN(C(=O)C2=C3CCCC3=CO2)S1(=O)=O	REAL250004912412	0	33	0.0	-18.05	272.76	4.57	-13.48
CC1CCN(C(=O)C2=C3CCOCC3=CO2)S1(=O)=O	REAL250004912413	0	34	0.0	-18.28	279.66	2.66	-15.62
CCC1OCCC1C(=O)N1CCC(C)S1(=O)=O	REAL250004912414	0	36	0.0	-11.61	281.39	2.20	-9.41
CC1=CN=C(COCC(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912415	0	35	0.0	-20.16	303.56	0.15	-20.01
COCC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912416	0	32	0.0	-15.74	281.48	0.64	-15.10
CC1CCN(C(=O)C2CCC(=O)N2C)S1(=O)=O	REAL250004912417	0	33	0.0	-16.57	271.29	1.59	-14.98
CC1=C(C(=O)N2CCC(C)S2(=O)=O)N=C(C(C)C)O1	REAL250004912418	0	37	0.0	-17.65	304.50	2.33	-15.32
CC1CCN(C(=O)CCCCC(C)(C)C)S1(=O)=O	REAL250004912419	0	43	0.0	-11.91	331.40	5.20	-6.71
CC1CCN(C(=O)CCCOC(C)(C)C)S1(=O)=O	REAL250004912420	0	41	0.0	-13.53	323.01	3.13	-10.40
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004912421	0	29	0.0	-15.29	252.33	3.14	-12.15
CC1CCN(C(=O)C2CCCC3CCCCC32)S1(=O)=O	REAL250004912422	0	45	0.0	-24.14	322.51	5.51	-18.63
CC1=COC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004912423	0	32	0.0	-17.11	265.51	3.95	-13.16
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004912424	0	36	0.0	-14.27	299.19	5.50	-8.77
CC1CCN(C(=O)C2=C(Cl)C=CS2)S1(=O)=O	REAL250004912425	0	26	0.0	-14.10	244.47	3.27	-10.83
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=C(C(C)C)O1	REAL250004912426	0	38	0.0	-15.77	304.57	4.45	-11.32
CC1CCN(C(=O)CC2=COC3=CC=CC=C23)S1(=O)=O	REAL250004912427	0	35	0.0	-16.99	299.90	4.53	-12.46
CC1CCN(C(=O)COCC2=CC=NN2C)S1(=O)=O	REAL250004912428	0	36	0.0	-18.99	306.99	2.30	-16.69
CC1=NC(Cl)=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912429	0	31	0.0	-13.87	274.80	2.63	-11.24
CCCC1=NC(C(=O)N2CCC(C)S2(=O)=O)=CO1	REAL250004912430	0	34	0.0	-17.29	286.91	1.69	-15.60
CC1CCN(C(=O)C2=COC(CC3CC3)=N2)S1(=O)=O	REAL250004912431	0	35	0.0	-17.19	297.31	2.45	-14.74
CC1CCN(C(=O)C2=CN3C=[NH+]C=C3C=C2)S1(=O)=O	REAL250004912432	0	33	1.0	-40.41	281.67	5.25	-35.16
CC1CCN(C(=O)C2=CN3C=NC=C3C=C2)S1(=O)=O	REAL250004912432	1	32	0.0	-16.99	277.47	4.73	-12.26
CC1CCN(C(=O)C2=CC=NC3=CC=NC=C32)S1(=O)=O	REAL250004912433	0	33	0.0	-16.78	278.96	1.93	-14.85
COCC1=C(C(=O)N2CCC(C)S2(=O)=O)SC=N1	REAL250004912434	0	32	0.0	-16.23	276.87	0.51	-15.72
CC1CCN(C(=O)C2=CC=C3C=CCCC3=C2)S1(=O)=O	REAL250004912435	0	37	0.0	-16.52	295.34	5.59	-10.93
COCC1=NN(C)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912436	0	36	0.0	-18.32	295.73	0.68	-17.64
CC1CCN(C(=O)C2=NN(C)C(Cl)=C2)S1(=O)=O	REAL250004912437	0	29	0.0	-16.57	265.04	2.11	-14.46
CC1CCN(C(=O)C2=CC3=CC=NC=C3S2)S1(=O)=O	REAL250004912438	0	31	0.0	-15.78	272.71	3.38	-12.40
CC1CCN(C(=O)C=CC2(C)CCOCC2)S1(=O)=O	REAL250004912439	0	40	0.0	-14.18	309.43	2.82	-11.36
CC1CCN(C(=O)C2=CN=C3CCCCN23)S1(=O)=O	REAL250004912440	0	36	0.0	-20.73	282.12	3.34	-17.39
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NC=C1C(N)=O	REAL250004912441	0	35	0.0	-17.36	290.85	0.24	-17.12
CC1CC2=CC=CC(C(=O)N3CCC(C)S3(=O)=O)=C2O1	REAL250004912442	0	37	0.0	-19.86	303.19	4.07	-15.79
CC1CCN(C(=O)C2=CN(CC3CC3)N=N2)S1(=O)=O	REAL250004912443	0	35	0.0	-21.73	296.86	2.76	-18.97
CC1CCN(C(=O)C2=CC3=CC=CN=C3S2)S1(=O)=O	REAL250004912444	0	31	0.0	-20.18	272.78	3.26	-16.92
CC1CCN(C(=O)C2=CC3=CC=NC=C3C=C2)S1(=O)=O	REAL250004912445	0	34	0.0	-17.89	280.90	3.73	-14.16
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C2=C1CCC2	REAL250004912446	0	39	0.0	-16.55	310.02	5.85	-10.70
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CS1	REAL250004912447	0	29	0.0	-14.47	255.30	3.11	-11.36
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1C(C)C	REAL250004912448	0	38	0.0	-20.13	310.55	3.79	-16.34
CC1CCN(C(=O)CCC2=NN(C)N=C2)S1(=O)=O	REAL250004912449	0	34	0.0	-17.00	290.27	1.14	-15.86
CCC(CC(F)(F)F)C(=O)N1CCC(C)S1(=O)=O	REAL250004912450	0	34	0.0	-11.64	275.14	3.41	-8.23
CC1CCN(C(=O)CC2CCC3CC32)S1(=O)=O	REAL250004912451	0	36	0.0	-11.95	283.43	4.48	-7.47
CC1=CC=C(F)C(CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912452	0	35	0.0	-15.89	298.82	4.87	-11.02
CC1=CN=CC(CCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912453	0	37	0.0	-14.79	309.67	3.84	-10.95
CC1CCN(C(=O)CCC2=CN=CN=C2)S1(=O)=O	REAL250004912454	0	33	0.0	-14.85	282.79	2.99	-11.86
CC1=C(C(=O)N2CCC(C)S2(=O)=O)OC(C(C)C)=N1	REAL250004912455	0	37	0.0	-17.01	304.81	2.05	-14.96
CC(C)CC(CC(C)C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912456	0	46	0.0	-10.82	331.79	5.57	-5.25
CC1CCN(C(=O)CCCC(=O)C2CC2)S1(=O)=O	REAL250004912457	0	37	0.0	-17.65	309.05	4.25	-13.40
CC1CCN(C(=O)C2CC23CCSCC3)S1(=O)=O	REAL250004912458	0	37	0.0	-13.19	302.81	4.65	-8.54
CC1=NC2=CC=NN2C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912459	0	34	0.0	-18.62	292.52	2.73	-15.89
CC1CCN(C(=O)CSC(F)F)S1(=O)=O	REAL250004912460	0	26	0.0	-14.66	247.87	2.04	-12.62
CC(=O)C1=CN(CC(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004912461	0	33	0.0	-18.56	292.58	0.64	-17.92
CC(C)C[C@@H]1C[C@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912462	0	38	0.0	-12.82	306.02	4.67	-8.15
CC1CCN(C(=O)CCC2CCC(=O)N2)S1(=O)=O	REAL250004912463	0	36	0.0	-18.61	295.40	0.65	-17.96
CC1CCN(C(=O)C2CCC(C)C(C)C2)S1(=O)=O	REAL250004912464	0	41	0.0	-11.96	303.21	4.51	-7.45
C=C[C@@H]1OCC[C@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912465	0	34	0.0	-12.86	272.60	1.97	-10.89
COC1COCCC1CC(=O)N1CCC(C)S1(=O)=O	REAL250004912466	0	40	0.0	-14.37	313.42	1.48	-12.89
CCCC1CCCC1C(=O)N1CCC(C)S1(=O)=O	REAL250004912467	0	41	0.0	-11.69	310.80	5.26	-6.43
CC1CCN(C(=O)C2=C(Cl)N(C)N=C2)S1(=O)=O	REAL250004912468	0	29	0.0	-16.47	257.73	1.41	-15.06
CC1CCN(C(=O)CCC(C)(C)[N+](=O)[O-])S1(=O)=O	REAL250004912469	0	36	0.0	-14.99	295.11	3.24	-11.75
CC1CCN(C(=O)CCCC(=O)C(C)(C)C)S1(=O)=O	REAL250004912470	0	42	0.0	-17.35	335.31	4.49	-12.86
CC1CCN(C(=O)C2=CSC(C#N)=C2)S1(=O)=O	REAL250004912471	0	27	0.0	-13.64	251.38	2.85	-10.79
CC1CCN(C(=O)C2=CC=CC3=C2CCCC3)S1(=O)=O	REAL250004912472	0	39	0.0	-15.85	305.54	5.77	-10.08
COC(CC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912473	0	39	0.0	-14.78	311.02	4.82	-9.96
CC1CCN(C(=O)C2=COC3=C2C(=O)CCC3)S1(=O)=O	REAL250004912474	0	35	0.0	-24.80	284.87	4.58	-20.22
CCC1CCCC1C(=O)N1CCC(C)S1(=O)=O	REAL250004912475	0	38	0.0	-12.08	289.01	4.21	-7.87
CC1CCN(C(=O)C=CC2CCOC2)S1(=O)=O	REAL250004912476	0	34	0.0	-14.93	281.51	1.82	-13.11
CC1CCN(C(=O)C2=NN3CCCC3=C2)S1(=O)=O	REAL250004912477	0	33	0.0	-22.34	272.87	2.61	-19.73
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=C(C#N)N1	REAL250004912478	0	31	0.0	-16.79	265.22	2.09	-14.70
CC1CCN(C(=O)C2=C3CCCN3N=C2)S1(=O)=O	REAL250004912479	0	33	0.0	-21.24	267.63	1.84	-19.40
CC1CCN(C(=O)CCC2=NN(C)C=C2)S1(=O)=O	REAL250004912480	0	35	0.0	-18.21	296.21	2.65	-15.56
CCN1N=C(C)C(CC(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004912481	0	41	0.0	-17.70	334.66	3.78	-13.92
CC1=C(CC(=O)N2CCC(C)S2(=O)=O)C=NN1C	REAL250004912482	0	35	0.0	-17.25	293.05	2.41	-14.84
CC1=CC(C#N)=CN=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912483	0	32	0.0	-17.02	286.31	2.63	-14.39
CC1=CC(C=CC(=O)N2CCC(C)S2(=O)=O)=CC=C1F	REAL250004912484	0	36	0.0	-14.59	308.40	5.35	-9.24
COC1CCCC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912485	0	39	0.0	-12.58	296.32	2.59	-9.99
CCN1N=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912486	0	31	0.0	-17.15	265.52	0.97	-16.18
CNC(=O)NCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912487	0	34	0.0	-19.83	287.39	-1.85	-21.68
CC1CCN(C(=O)C2=NC3=NC=CN=C3C=C2)S1(=O)=O	REAL250004912488	0	32	0.0	-23.98	275.98	2.07	-21.91
CC1CCN(C(=O)C2=NN(C(C)(C)C)C=N2)S1(=O)=O	REAL250004912489	0	37	0.0	-22.15	303.60	4.63	-17.52
CC(C(=O)N1CCC(C)S1(=O)=O)C(C)(F)F	REAL250004912490	0	31	0.0	-15.29	257.10	2.57	-12.72
CCN1N=NC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912491	0	31	0.0	-17.27	256.28	0.51	-16.76
CC1=NC(C(C)C)=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912492	0	40	0.0	-15.40	319.18	4.04	-11.36
CC1=NC(C2CC2)=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912493	0	38	0.0	-15.61	307.66	4.23	-11.38
CC1CCN(C(=O)C2=CC=C3C(=C2)N=CN3C)S1(=O)=O	REAL250004912494	0	35	0.0	-25.08	288.12	4.56	-20.52
CCN1N=C(C)C(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912495	0	34	0.0	-17.41	284.44	1.54	-15.87
CC1CCN(C(=O)CCN2C=NC=CC2=O)S1(=O)=O	REAL250004912496	0	34	0.0	-21.45	292.19	2.96	-18.49
CC(=O)C1=CC(C(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004912497	0	31	0.0	-18.13	273.06	2.92	-15.21
CC1CCN(C(=O)C(F)=C2CCCC2)S1(=O)=O	REAL250004912498	0	33	0.0	-15.40	267.97	3.93	-11.47
CC1CCN(C(=O)C2CC3CCC2CC3)S1(=O)=O	REAL250004912499	0	39	0.0	-11.17	282.10	4.71	-6.46
CC1=CC2=C(C(=O)N3CCC(C)S3(=O)=O)C=NN2C=C1	REAL250004912500	0	35	0.0	-22.87	288.31	3.68	-19.19
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CN1C(C)C	REAL250004912501	0	39	0.0	-17.77	305.02	4.87	-12.90
CC1CCN(C(=O)C(F)=CC2CCCCC2)S1(=O)=O	REAL250004912502	0	39	0.0	-14.78	308.93	5.19	-9.59
CC1=CSC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912503	0	29	0.0	-14.23	252.72	3.39	-10.84
CC1CCN(C(=O)CC2=CNC3=CN=CC=C23)S1(=O)=O	REAL250004912504	0	35	0.0	-18.22	298.32	2.47	-15.75
CC1CCN(C(=O)C2=NC=CC=C2Cl)S1(=O)=O	REAL250004912505	0	28	0.0	-17.41	252.10	3.33	-14.08
CC1CCN(C(=O)C2=C(C3CC3)OC=N2)S1(=O)=O	REAL250004912506	0	32	0.0	-18.04	271.66	1.83	-16.21
CC1CCN(C(=O)C2=C(F)C=CS2)S1(=O)=O	REAL250004912507	0	26	0.0	-15.78	235.85	2.82	-12.96
COCC(C)C(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912508	0	38	0.0	-13.06	299.25	2.01	-11.05
CC1CCN(C(=O)C2=C3OCCCN3N=C2)S1(=O)=O	REAL250004912509	0	34	0.0	-21.84	275.96	0.42	-21.42
CC1=NC(C(=O)N2CCC(C)S2(=O)=O)=C(C)O1	REAL250004912510	0	31	0.0	-17.98	262.21	0.97	-17.01
CC1CCN(C(=O)C2=CC(F)=CC=C2Cl)S1(=O)=O	REAL250004912511	0	29	0.0	-15.06	266.95	3.95	-11.11
CC1CCN(C(=O)CCN2N=CN(C)C2=O)S1(=O)=O	REAL250004912512	0	35	0.0	-23.64	301.64	3.14	-20.50
CC1CCN(C(=O)CCC2=NC=CC=N2)S1(=O)=O	REAL250004912513	0	33	0.0	-17.45	283.37	2.17	-15.28
CC1CCN(C(=O)C2=CC3=CN=CC=C3O2)S1(=O)=O	REAL250004912514	0	31	0.0	-18.25	269.39	3.29	-14.96
CC1CCN(C(=O)CCC2=CN=CS2)S1(=O)=O	REAL250004912515	0	31	0.0	-14.20	278.15	2.20	-12.00
CC(C)N1C=C(C(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004912516	0	34	0.0	-20.89	284.30	1.72	-19.17
CC1CCN(C(=O)CC(C)(C)C2CC2)S1(=O)=O	REAL250004912517	0	38	0.0	-11.34	288.56	4.33	-7.01
CC1CCN(C(=O)CN2CCCCC2=O)S1(=O)=O	REAL250004912518	0	36	0.0	-19.80	292.18	2.45	-17.35
CCC1=NC(C)=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912519	0	34	0.0	-17.06	284.00	1.45	-15.61
CC1CCN(C(=O)C2=CNC(C(F)(F)F)=C2)S1(=O)=O	REAL250004912520	0	30	0.0	-16.46	266.98	2.25	-14.21
CC1CCN(C(=O)C2=C(C3CC3)N=CO2)S1(=O)=O	REAL250004912521	0	32	0.0	-17.33	271.75	1.61	-15.72
CC1CCN(C(=O)C2(F)CCCCC2)S1(=O)=O	REAL250004912522	0	35	0.0	-13.20	269.70	3.82	-9.38
CC1CCN(C(=O)C2=CC=CC(C#N)=N2)S1(=O)=O	REAL250004912523	0	29	0.0	-20.20	260.52	3.09	-17.11
CC1=CC=C(CCC(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912524	0	35	0.0	-13.30	305.51	4.86	-8.44
CC1CCN(C(=O)CC2CCCC(=O)N2)S1(=O)=O	REAL250004912525	0	36	0.0	-17.86	289.32	0.85	-17.01
CC1CCN(C(=O)C2CCCSC2)S1(=O)=O	REAL250004912526	0	33	0.0	-12.66	271.18	3.47	-9.19
CC1CCN(C(=O)C2=NN3CCOC3=C2)S1(=O)=O	REAL250004912527	0	31	0.0	-20.96	263.43	-0.26	-21.22
C#CC1=CC=CC=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004912528	0	34	0.0	-16.66	296.85	5.24	-11.42
CC(C)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)N=C1	REAL250004912529	0	37	0.0	-16.30	300.28	4.68	-11.62
CCOC(=O)C(C)(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912530	0	40	0.0	-14.76	320.46	4.01	-10.75
CC1CCN(C(=O)C2=NC3=CC=CC=C3N=N2)S1(=O)=O	REAL250004912531	0	32	0.0	-26.15	276.84	2.42	-23.73
C[C@H](CC1=CC=CC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912532	0	38	0.0	-13.14	308.70	5.38	-7.76
CC1CCN(C(=O)C2=CN(CCF)N=C2)S1(=O)=O	REAL250004912533	0	32	0.0	-14.81	272.48	2.03	-12.78
COC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)N1	REAL250004912534	0	33	0.0	-17.09	284.59	2.41	-14.68
CC1CCN(C(=O)C2=C3N=CN(C)C3=NC=C2)S1(=O)=O	REAL250004912535	0	34	0.0	-24.63	289.74	3.95	-20.68
CCCC1=NC(C)=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912536	0	37	0.0	-16.68	305.49	2.22	-14.46
CC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912537	0	34	0.0	-15.58	288.20	3.00	-12.58
COC1=CC=CN=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004912538	0	35	0.0	-19.13	295.33	1.69	-17.44
CCCC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=CC=N1	REAL250004912539	0	40	0.0	-15.86	322.71	4.16	-11.70
CC1CCN(C(=O)C2(F)CCOC2)S1(=O)=O	REAL250004912540	0	30	0.0	-13.65	242.59	0.76	-12.89
CC1CCN(C(=O)C2CCC3=C(C2)N(C)N=N3)S1(=O)=O	REAL250004912541	0	38	0.0	-28.49	308.60	1.96	-26.53
CCC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CN1C	REAL250004912542	0	36	0.0	-18.60	286.67	4.19	-14.41
CC1CCN(C(=O)CN2C=C(Cl)C=N2)S1(=O)=O	REAL250004912543	0	29	0.0	-16.34	269.26	2.06	-14.28
CC1CCN(C(=O)C2=CN=C(C(C)(C)C)N=C2)S1(=O)=O	REAL250004912544	0	39	0.0	-16.21	311.13	3.19	-13.02
CC1CCN(C(=O)CC2(C)CCCC2)S1(=O)=O	REAL250004912545	0	38	0.0	-11.51	289.67	4.27	-7.24
CC1CCN(C(=O)COCC2=CC=NC=C2)S1(=O)=O	REAL250004912546	0	35	0.0	-17.43	301.03	2.85	-14.58
CC1CCN(C(=O)CCCCCC#N)S1(=O)=O	REAL250004912547	0	35	0.0	-17.82	297.03	4.03	-13.79
CC1CCN(C(=O)CC2(C(F)(F)F)CC2)S1(=O)=O	REAL250004912548	0	32	0.0	-13.47	277.38	3.50	-9.97
CCOC1CC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912549	0	36	0.0	-13.41	291.53	2.44	-10.97
CC1CCN(C(=O)COCC2=CC=CN=C2)S1(=O)=O	REAL250004912550	0	35	0.0	-17.72	300.99	2.84	-14.88
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2F)S1(=O)=O	REAL250004912551	0	36	0.0	-16.50	305.00	5.52	-10.98
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CN(C)N=C2)S1(=O)=O	REAL250004912552	0	36	0.0	-17.46	303.95	3.30	-14.16
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CN=C2)S1(=O)=O	REAL250004912553	0	35	0.0	-15.62	294.75	3.69	-11.93
CC1CCN(C(=O)CC2CCC(=O)NC2)S1(=O)=O	REAL250004912554	0	36	0.0	-16.34	288.89	0.45	-15.89
CC1CCN(C(=O)COCC2CCCC2)S1(=O)=O	REAL250004912555	0	39	0.0	-14.65	311.61	4.30	-10.35
CC1CCN(C(=O)CC2CC3CCC2O3)S1(=O)=O	REAL250004912556	0	37	0.0	-13.69	289.76	2.35	-11.34
CC1CCN(C(=O)C2=CCC(C)(C)CC2)S1(=O)=O	REAL250004912557	0	39	0.0	-13.07	302.08	4.54	-8.53
CC1CCN(C(=O)C2=CCC(C)CC2)S1(=O)=O	REAL250004912558	0	36	0.0	-13.13	287.56	4.17	-8.96
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004912559	0	30	0.0	-21.18	256.29	1.83	-19.35
CC1CCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)S1(=O)=O	REAL250004912560	0	34	0.0	-13.56	263.19	1.80	-11.76
CC(CC1=CN(C)N=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912561	0	38	0.0	-15.23	312.00	3.13	-12.10
CC(C)CCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912562	0	40	0.0	-11.96	315.24	4.80	-7.16
CC1CCN(C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)S1(=O)=O	REAL250004912563	0	35	0.0	-16.97	269.63	4.70	-12.27
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NC=C1C#N	REAL250004912564	0	32	0.0	-14.94	280.12	3.69	-11.25
CCC(CC(F)F)C(=O)N1CCC(C)S1(=O)=O	REAL250004912565	0	34	0.0	-14.14	279.23	3.38	-10.76
CCC(C)(C)OCC(=O)N1CCC(C)S1(=O)=O	REAL250004912566	0	38	0.0	-14.77	297.42	3.36	-11.41
CC1CCN(C(=O)C2CC(C(C)(C)C)C2)S1(=O)=O	REAL250004912567	0	41	0.0	-11.66	310.02	4.74	-6.92
CC1CCN(C(=O)C2=CC3=CC=CC=C3N=C2)S1(=O)=O	REAL250004912568	0	34	0.0	-17.82	281.40	3.60	-14.22
CC1=C(C(=O)N2CCC(C)S2(=O)=O)N=C(Cl)S1	REAL250004912569	0	28	0.0	-16.50	264.03	2.78	-13.72
CC1=CN(C)N=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912570	0	32	0.0	-20.54	267.15	2.47	-18.07
CC(CC(=O)N1CCC(C)S1(=O)=O)C1=CN(C)N=C1	REAL250004912571	0	38	0.0	-16.25	312.32	3.27	-12.98
CC1CCN(C(=O)[C@H]2C[C@@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004912572	0	36	0.0	-14.30	299.44	5.49	-8.81
CC1CCN(C(=O)C2CC2(F)C2=CC=CC=C2)S1(=O)=O	REAL250004912573	0	36	0.0	-15.89	303.67	5.49	-10.40
CC1=CC=CC2=C1OC(C(=O)N1CCC(C)S1(=O)=O)C2	REAL250004912574	0	37	0.0	-16.40	300.97	5.21	-11.19
CC1CCN(C(=O)C2=CN=CC(Cl)=C2)S1(=O)=O	REAL250004912575	0	28	0.0	-13.93	251.05	2.00	-11.93
CC(=O)C1=NC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912576	0	30	0.0	-15.49	271.29	1.55	-13.94
CC1CCN(C(=O)C2=NN3CCCCC3=C2)S1(=O)=O	REAL250004912577	0	36	0.0	-20.33	290.82	3.40	-16.93
CC1=C(C(=O)N2CCC(C)S2(=O)=O)N(C)N=C1	REAL250004912578	0	32	0.0	-16.50	274.01	1.69	-14.81
COCC(C)(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912579	0	38	0.0	-12.31	296.52	2.28	-10.03
CCCCCCOC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912580	0	44	0.0	-13.90	346.15	5.38	-8.52
CC1CCN(C(=O)C2CCC(F)CC2)S1(=O)=O	REAL250004912581	0	35	0.0	-12.24	277.24	3.81	-8.43
CCC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912582	0	34	0.0	-16.34	276.07	4.30	-12.04
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)N=C1C	REAL250004912583	0	34	0.0	-17.59	278.54	3.91	-13.68
CC1CCN(C(=O)C2=NC3=CC=NC=C3C=C2)S1(=O)=O	REAL250004912584	0	33	0.0	-19.64	281.02	3.13	-16.51
CC1CCN(C(=O)[C@@]2(C)C[C@@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004912585	0	39	0.0	-26.47	314.35	5.53	-20.94
CC1=C(CCC(=O)N2CCC(C)S2(=O)=O)SC=N1	REAL250004912586	0	34	0.0	-14.41	296.92	2.70	-11.71
CC1CCN(C(=O)C2CCC3=CC=CC=C3O2)S1(=O)=O	REAL250004912587	0	37	0.0	-16.55	298.04	5.23	-11.32
CC1CCN(C(=O)CC2CC(F)(F)C2)S1(=O)=O	REAL250004912588	0	32	0.0	-13.11	273.06	3.42	-9.69
CC(OC1=CC=CC=N1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912589	0	35	0.0	-18.13	291.89	2.44	-15.69
CC1CCN(C(=O)C2=NN(C)C3=C2CCCC3)S1(=O)=O	REAL250004912590	0	39	0.0	-21.05	309.29	4.15	-16.90
COC1=C(C(=O)N2CCC(C)S2(=O)=O)C=NN1C	REAL250004912591	0	33	0.0	-18.70	276.31	0.30	-18.40
COC(=O)[C@@H]1CC[C@H](C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912592	0	38	0.0	-15.63	301.99	3.87	-11.76
CCCN1CC(C(=O)N2CCC(C)S2(=O)=O)CC1=O	REAL250004912593	0	39	0.0	-15.94	311.00	2.94	-13.00
CC1CCN(C(=O)C2CC3C=CC2C3)S1(=O)=O	REAL250004912594	0	34	0.0	-11.65	261.73	4.11	-7.54
COC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912595	0	34	0.0	-18.09	290.13	2.00	-16.09
CC1=CC(Cl)=NC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912596	0	31	0.0	-15.50	274.86	2.62	-12.88
CC1CCN(C(=O)CC2=CC=CC(C3CC3)=C2)S1(=O)=O	REAL250004912597	0	39	0.0	-14.09	321.20	6.27	-7.82
COC(CC(C)C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912598	0	38	0.0	-13.30	289.66	3.24	-10.06
COCCN1C=C(C(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004912599	0	35	0.0	-20.71	299.17	0.26	-20.45
CC1CCN(C(=O)C2SCCCS2)S1(=O)=O	REAL250004912600	0	31	0.0	-25.08	271.12	3.06	-22.02
CC(C(=O)OC(C)(C)C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912601	0	40	0.0	-15.50	318.82	3.81	-11.69
CC1CCN(C(=O)C2CCC3CC3C2)S1(=O)=O	REAL250004912602	0	36	0.0	-12.47	280.39	4.28	-8.19
CC1CCN(C(=O)C2=CC=C(C(C)(C)C)C=N2)S1(=O)=O	REAL250004912603	0	40	0.0	-16.05	316.37	5.08	-10.97
CC1=C(F)C=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912604	0	32	0.0	-14.14	268.21	4.07	-10.07
CC1CCN(C(=O)C2=CC=C3NC=NC3=C2)S1(=O)=O	REAL250004912605	0	32	0.0	-24.42	265.45	2.86	-21.56
COC(=O)C1=CC=NC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912606	0	34	0.0	-18.34	295.05	3.46	-14.88
CC1=C(Cl)C(C(=O)N2CCC(C)S2(=O)=O)=NN1C	REAL250004912607	0	32	0.0	-20.41	283.10	2.74	-17.67
CC1CCN(C(=O)C2CCC(=O)N(C)C2)S1(=O)=O	REAL250004912608	0	36	0.0	-27.31	290.79	1.50	-25.81
CCN1CC(C(=O)N2CCC(C)S2(=O)=O)CCC1=O	REAL250004912609	0	39	0.0	-15.74	310.88	2.63	-13.11
CC(CC(=O)N1CCC(C)S1(=O)=O)N1C=CC=N1	REAL250004912610	0	35	0.0	-15.91	288.95	2.62	-13.29
CC1=C2OC=C(C(=O)N3CCC(C)S3(=O)=O)C2=CC=C1	REAL250004912611	0	35	0.0	-18.03	289.63	4.42	-13.61
CC1CCN(C(=O)C2CCCCC2C)S1(=O)=O	REAL250004912612	0	38	0.0	-23.88	281.80	3.80	-20.08
C=CCCN1C=C(C(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004912613	0	35	0.0	-20.86	299.81	2.52	-18.34
CC1CCN(C(=O)C2=NC3=CN=CC=C3C=C2)S1(=O)=O	REAL250004912614	0	33	0.0	-18.98	281.00	3.16	-15.82
CC1CCN(C(=O)C2CCCC(F)C2)S1(=O)=O	REAL250004912615	0	35	0.0	-12.76	278.78	3.74	-9.02
COCC1=NOC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912616	0	32	0.0	-15.21	270.44	0.53	-14.68
CC1=C(C)CC(C(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004912617	0	39	0.0	-12.72	301.78	4.74	-7.98
CC1CCN(C(=O)C2CC3(CCC3)C2)S1(=O)=O	REAL250004912618	0	36	0.0	-11.86	284.78	4.35	-7.51
COC1=CC=NC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912619	0	32	0.0	-17.22	269.62	2.12	-15.10
CCN1C=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912620	0	32	0.0	-20.29	270.34	2.62	-17.67
CC1CCN(C(=O)C=CC2CCCC2)S1(=O)=O	REAL250004912621	0	36	0.0	-13.55	290.85	4.44	-9.11
CC1CCN(C(=O)C2=CN3CCCCC3=C2)S1(=O)=O	REAL250004912622	0	37	0.0	-18.66	290.39	4.64	-14.02
COCC1(CC(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004912623	0	36	0.0	-13.95	294.32	2.40	-11.55
CC1CCN(C(=O)CC2=NC(C3CC3)=NN2C)S1(=O)=O	REAL250004912624	0	38	0.0	-19.37	320.54	3.62	-15.75
CC1CCN(C(=O)C2CCC3=NC=NC=C3C2)S1(=O)=O	REAL250004912625	0	37	0.0	-25.64	302.42	3.60	-22.04
CC1CCN(C(=O)CC2(C)CC2(F)Cl)S1(=O)=O	REAL250004912626	0	32	0.0	-12.34	283.00	3.74	-8.60
CC1CCN(C(=O)CC2=C3C=CC=CN3N=C2)S1(=O)=O	REAL250004912627	0	35	0.0	-19.50	299.43	3.97	-15.53
CC1CCN(C(=O)C2=C3CC(C)CCN3N=C2)S1(=O)=O	REAL250004912628	0	39	0.0	-18.76	303.63	3.29	-15.47
CC1CCN(C(=O)C2=COC3=CC=C(F)C=C23)S1(=O)=O	REAL250004912629	0	32	0.0	-16.63	274.62	3.82	-12.81
CC(C)CN1N=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912630	0	38	0.0	-15.13	295.42	3.23	-11.90
CC1=NC=CC(CCC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912631	0	36	0.0	-16.60	304.40	2.96	-13.64
CC1CCN(C(=O)C2=NN3CCOCC3=C2)S1(=O)=O	REAL250004912632	0	34	0.0	-20.50	281.73	0.99	-19.51
CC(C)=CCCC(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004912633	0	44	0.0	-11.93	341.22	5.95	-5.98
CC1CCN(C(=O)CC2=NN(C)C=C2)S1(=O)=O	REAL250004912634	0	32	0.0	-19.53	274.01	1.94	-17.59
CC1CCN(C(=O)C2=CC=CC3=CC=NC=C32)S1(=O)=O	REAL250004912635	0	34	0.0	-18.35	284.52	3.82	-14.53
C=CCN1C=C(C(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004912636	0	32	0.0	-21.53	278.30	1.75	-19.78
CC1CCN(C(=O)C2=CN(C3CCC3)N=N2)S1(=O)=O	REAL250004912637	0	35	0.0	-20.64	289.42	2.32	-18.32
CC1CCN(C(=O)[C@@H]2C[C@H]2CC(C)(C)C)S1(=O)=O	REAL250004912638	0	41	0.0	-12.76	321.49	5.09	-7.67
CC1=NN(C(C)C)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912639	0	38	0.0	-16.50	302.24	3.05	-13.45
CC1CCN(C(=O)C2=CC=C(C(F)F)N=C2)S1(=O)=O	REAL250004912640	0	31	0.0	-14.45	268.88	2.37	-12.08
CC1CCN(C(=O)C2=CC=CC(C(C)(C)C)=C2)S1(=O)=O	REAL250004912641	0	41	0.0	-15.38	312.50	5.73	-9.65
CC1CCN(C(=O)C2=CC=CC(C3CC3)=C2)S1(=O)=O	REAL250004912642	0	36	0.0	-15.58	288.94	5.32	-10.26
CC1CCN(C(=O)C2=CC=C3OCCOC3=N2)S1(=O)=O	REAL250004912643	0	34	0.0	-20.89	284.35	1.24	-19.65
CC1CCN(C(=O)CCCC2=CC=C(F)C=C2)S1(=O)=O	REAL250004912644	0	38	0.0	-14.05	321.05	5.83	-8.22
CC1=NN(CC(=O)N2CCC(C)S2(=O)=O)C(=O)N1C	REAL250004912645	0	35	0.0	-24.93	301.60	2.44	-22.49
CC1CCN(C(=O)CC2OCC3=CC=CC=C32)S1(=O)=O	REAL250004912646	0	37	0.0	-15.73	306.46	4.13	-11.60
COC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912647	0	30	0.0	-15.93	260.66	2.66	-13.27
CC1CCN(C(=O)CCC2CCCCCC2)S1(=O)=O	REAL250004912648	0	44	0.0	-11.75	325.10	5.55	-6.20
CC1CCN(C(=O)C2=CN=C(N(C)C)C=N2)S1(=O)=O	REAL250004912649	0	35	0.0	-17.38	289.36	2.55	-14.83
CC(=CC1=CC=NC=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912650	0	35	0.0	-14.68	294.52	3.36	-11.32
CC(=CC1=CC=CC=N1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912651	0	35	0.0	-16.94	294.60	4.40	-12.54
CC(=CC1=CC=CN=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912652	0	35	0.0	-14.48	278.56	3.34	-11.14
CC(=CC1=CC=CO1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912653	0	33	0.0	-15.69	281.07	3.47	-12.22
CC1CCN(C(=O)[C@H]2CC[C@H](C)CC2)S1(=O)=O	REAL250004912654	0	38	0.0	-24.12	294.86	4.11	-20.01
CC1CCN(C(=O)C2=CC3=CN=CC=C3C=C2)S1(=O)=O	REAL250004912655	0	34	0.0	-17.39	280.89	3.71	-13.68
CC(C)C1=C(C(=O)N2CCC(C)S2(=O)=O)C=CN1	REAL250004912656	0	36	0.0	-17.58	285.84	3.15	-14.43
CC1CCN(C(=O)C=CC2CCCCCC2)S1(=O)=O	REAL250004912657	0	42	0.0	-13.50	320.40	5.47	-8.03
CC1CCN(C(=O)C2CCC3=CC=CC=C3C2)S1(=O)=O	REAL250004912658	0	39	0.0	-13.71	309.49	5.85	-7.86
CC1CCN(C(=O)[C@@H]2C[C@H]2C2CCC2)S1(=O)=O	REAL250004912659	0	36	0.0	-13.05	292.16	4.66	-8.39
CC1CCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)S1(=O)=O	REAL250004912660	0	37	0.0	-11.52	277.76	4.61	-6.91
CC(CC(=O)N1CCC(C)S1(=O)=O)N1C=CN=C1	REAL250004912661	0	35	0.0	-15.24	289.54	4.10	-11.14
CCN1C=CC(CC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912662	0	35	0.0	-19.38	295.55	2.79	-16.59
CC1CCN(C(=O)CC2=CN3CCCCC3=N2)S1(=O)=O	REAL250004912663	0	39	0.0	-20.91	314.99	4.47	-16.44
CSC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912664	0	32	0.0	-15.51	270.26	4.18	-11.33
CC1CCN(C(=O)C2CC2C2CCCC2)S1(=O)=O	REAL250004912665	0	39	0.0	-12.44	302.31	5.06	-7.38
COC(CC(=O)N1CCC(C)S1(=O)=O)C(F)(F)F	REAL250004912666	0	32	0.0	-13.03	279.67	2.07	-10.96
CSCC1(CC(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004912667	0	36	0.0	-13.55	303.64	4.30	-9.25
CC1CCN(C(=O)CN2C=NC(C(N)=O)=N2)S1(=O)=O	REAL250004912668	0	32	0.0	-24.94	284.83	-1.03	-25.97
CC1CCN(C(=O)C2=NN(C(C)(C)C)N=N2)S1(=O)=O	REAL250004912669	0	36	0.0	-20.65	300.54	1.71	-18.94
CC1CCN(C(=O)[C@H]2CC[C@H](C3CCC3)CC2)S1(=O)=O	REAL250004912670	0	45	0.0	-11.89	338.65	6.32	-5.57
COC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=C1C#N	REAL250004912671	0	34	0.0	-15.50	289.42	2.95	-12.55
CC1=CC2=C(C(=O)N3CCC(C)S3(=O)=O)N=CN2C=C1	REAL250004912672	0	35	0.0	-24.56	292.93	6.32	-18.24
CC1CCN(C(=O)CC2(C#N)CCCCC2)S1(=O)=O	REAL250004912673	0	39	0.0	-16.84	304.38	4.14	-12.70
CC(=CC(=O)N1CCC(C)S1(=O)=O)C(C)(C)C	REAL250004912674	0	38	0.0	-13.67	295.45	4.13	-9.54
CC1CCN(C(=O)C=CC2=CN(C)N=N2)S1(=O)=O	REAL250004912675	0	32	0.0	-25.25	282.45	1.19	-24.06
CCCCCC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1	REAL250004912676	0	41	0.0	-17.62	334.12	4.07	-13.55
CCCCCC1=NNC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912676	1	41	0.0	-16.47	330.26	4.00	-12.47
CC1=CC([N+](=O)[O-])=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912677	0	33	0.0	-15.36	290.02	4.04	-11.32
CC1CCN(C(=O)CN2C=C(C3CC3)C=N2)S1(=O)=O	REAL250004912678	0	36	0.0	-17.40	303.53	3.70	-13.70
CC1CCN(C(=O)C2=CC=CC3=C2COCC3)S1(=O)=O	REAL250004912679	0	37	0.0	-16.72	296.71	3.41	-13.31
CC1CCN(C(=O)C2CC3(CC3(F)F)C2)S1(=O)=O	REAL250004912680	0	33	0.0	-13.37	281.10	4.09	-9.28
CC(=CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CO1	REAL250004912681	0	33	0.0	-16.39	281.18	3.52	-12.87
CC1CCN(C(=O)C2=CC=NN2C(F)F)S1(=O)=O	REAL250004912682	0	29	0.0	-16.16	250.23	1.32	-14.84
CC1=NN(C(C)CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912683	0	38	0.0	-16.44	310.88	3.19	-13.25
CC1CCN(C(=O)C2CCCC3CC32)S1(=O)=O	REAL250004912684	0	36	0.0	-12.72	278.21	4.30	-8.42
CC1CCN(C(=O)CCCC2=CC=CN=C2)S1(=O)=O	REAL250004912685	0	37	0.0	-15.35	309.49	3.98	-11.37
CC1CCN(C(=O)C2=CC=C(CF)C=C2)S1(=O)=O	REAL250004912686	0	32	0.0	-16.73	267.38	4.09	-12.64
COC(C(=O)N1CCC(C)S1(=O)=O)C1CCOC1	REAL250004912687	0	37	0.0	-12.95	284.57	1.80	-11.15
CC1CCN(C(=O)C2=CC=C3COCCC3=C2)S1(=O)=O	REAL250004912688	0	37	0.0	-16.58	293.88	3.31	-13.27
CC1CCN(C(=O)CCC2CC2(F)F)S1(=O)=O	REAL250004912689	0	32	0.0	-14.43	277.07	3.67	-10.76
COCCCOCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912690	0	39	0.0	-14.61	322.43	1.10	-13.51
COCC1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912691	0	35	0.0	-16.92	289.40	1.21	-15.71
CC1=C(CC(=O)N2CCC(C)S2(=O)=O)OC=C1	REAL250004912692	0	32	0.0	-15.83	273.28	2.95	-12.88
CC1CCN(C(=O)C2=CN=C3CCCN23)S1(=O)=O	REAL250004912693	0	33	0.0	-22.80	267.83	2.79	-20.01
CC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)C(N)=N1	REAL250004912694	0	32	0.0	-16.54	269.97	0.22	-16.32
CC1CCN(C(=O)C2=C3CCCCN3C=C2)S1(=O)=O	REAL250004912695	0	37	0.0	-18.72	287.76	4.62	-14.10
CC1CCN(C(=O)C2=CC=C(C3CC3)C=C2)S1(=O)=O	REAL250004912696	0	36	0.0	-15.61	288.57	5.36	-10.25
COC(C(=O)N1CCC(C)S1(=O)=O)C1CCCC1	REAL250004912697	0	39	0.0	-10.87	291.28	4.95	-5.92
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912698	0	39	0.0	-14.30	317.68	6.00	-8.30
CC1CCN(C(=O)C2CC3=CC=CC=C3CO2)S1(=O)=O	REAL250004912699	0	37	0.0	-16.37	298.35	4.74	-11.63
COC(C(=O)N1CCC(C)S1(=O)=O)C1CCCCC1	REAL250004912700	0	42	0.0	-13.77	313.39	4.44	-9.33
CC(CC1=CC=CO1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912701	0	35	0.0	-14.94	289.86	3.53	-11.41
CC1CC2=CC(C(=O)N3CCC(C)S3(=O)=O)=CC=C2O1	REAL250004912702	0	37	0.0	-16.25	297.18	3.83	-12.42
CC1CCN(C(=O)C2CC3(C2)CCCCC3)S1(=O)=O	REAL250004912703	0	42	0.0	-11.56	315.90	5.41	-6.15
COCC1=CSC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912704	0	33	0.0	-15.30	286.39	2.45	-12.85
CC[C@@H]1CCO[C@@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912705	0	36	0.0	-14.71	276.33	3.13	-11.58
CC(CC(=O)N1CCC(C)S1(=O)=O)C1CCCO1	REAL250004912706	0	39	0.0	-13.70	301.98	2.83	-10.87
CC1CCN(C(=O)C2=NOC3=C2COCC3)S1(=O)=O	REAL250004912707	0	33	0.0	-19.48	274.94	1.61	-17.87
CC1CCN(C(=O)C2=CN(C3CC3)N=N2)S1(=O)=O	REAL250004912708	0	32	0.0	-21.42	274.10	1.86	-19.56
CC1CCN(C(=O)C2CCC3C(C2)C3(F)F)S1(=O)=O	REAL250004912709	0	36	0.0	-29.09	291.87	4.19	-24.90
CC1CCN(C(=O)COCC(F)F)S1(=O)=O	REAL250004912710	0	29	0.0	-19.27	259.19	1.88	-17.39
CC1CCN(C(=O)[C@@H]2C[C@H]2OC(C)(C)C)S1(=O)=O	REAL250004912711	0	39	0.0	-14.32	313.32	2.98	-11.34
CC1CCN(C(=O)C2=NC=CC=C2F)S1(=O)=O	REAL250004912712	0	28	0.0	-19.21	244.11	2.90	-16.31
CC1CCN(C(=O)C2=CN=C3CCCCCN23)S1(=O)=O	REAL250004912713	0	39	0.0	-20.02	295.47	3.65	-16.37
CC1=CC=CC=C1CC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912714	0	41	0.0	-12.81	323.29	5.92	-6.89
CC1=C(C(=O)N2CCC(C)S2(=O)=O)OC(C(F)F)=C1	REAL250004912715	0	32	0.0	-15.49	280.37	4.42	-11.07
COCC(OC)C(=O)N1CCC(C)S1(=O)=O	REAL250004912716	0	33	0.0	-15.07	268.77	0.84	-14.23
CC1CCN(C(=O)C2=CN=C3COCCN23)S1(=O)=O	REAL250004912717	0	34	0.0	-20.16	273.86	0.96	-19.20
CC1CCN(C(=O)CC2(C#N)CCOCC2)S1(=O)=O	REAL250004912718	0	37	0.0	-16.39	296.24	1.82	-14.57
CC1CCN(C(=O)C2CC3=C(Cl)C=CC=C32)S1(=O)=O	REAL250004912719	0	33	0.0	-14.59	294.14	5.16	-9.43
CC(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CO1	REAL250004912720	0	35	0.0	-13.97	290.83	3.65	-10.32
CC1CCN(C(=O)CC(C2CCC2)C2CCC2)S1(=O)=O	REAL250004912721	0	45	0.0	-11.23	336.37	6.34	-4.89
CC1CCN(C(=O)C2C3CCCCCCC32)S1(=O)=O	REAL250004912722	0	42	0.0	-12.55	312.71	5.40	-7.15
CC1CCN(C(=O)C2=CC3=NN=NN3C=C2)S1(=O)=O	REAL250004912723	0	30	0.0	-18.93	267.57	1.47	-17.46
CC1CCN(C(=O)C2CCC(C3CC3)CC2)S1(=O)=O	REAL250004912724	0	42	0.0	-11.86	321.29	5.78	-6.08
CC1CCN(C(=O)C2=C3SC=CC3=NC=N2)S1(=O)=O	REAL250004912725	0	30	0.0	-17.37	269.67	3.84	-13.53
CCCC(OCC)C(=O)N1CCC(C)S1(=O)=O	REAL250004912726	0	38	0.0	-13.89	299.25	3.75	-10.14
CC1CCN(C(=O)C2C3CC4=CC=CC=C4C32)S1(=O)=O	REAL250004912727	0	37	0.0	-14.42	298.05	5.91	-8.51
CCOC(C(=O)N1CCC(C)S1(=O)=O)C1CC1	REAL250004912728	0	36	0.0	-13.49	290.49	3.99	-9.50
CSC1=CC(C)=C(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912729	0	33	0.0	-15.46	288.71	4.51	-10.95
CC1CCN(C(=O)C=CC2=CC=CS2)S1(=O)=O	REAL250004912730	0	30	0.0	-15.65	271.81	3.74	-11.91
CC(C)C1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912731	0	38	0.0	-15.44	300.30	5.12	-10.32
CC1CCN(C(=O)C2=CN(C3CC3)N=C2)S1(=O)=O	REAL250004912732	0	33	0.0	-18.80	273.59	2.57	-16.23
CC(CC(=O)N1CCC(C)S1(=O)=O)C1=CC=NC=C1	REAL250004912733	0	37	0.0	-13.93	302.08	3.68	-10.25
CC1CCN(C(=O)C2=C3C=CSC3=CN=C2)S1(=O)=O	REAL250004912734	0	31	0.0	-17.65	276.94	2.90	-14.75
CC1CCN(C(=O)CC2=CSC=N2)S1(=O)=O	REAL250004912735	0	28	0.0	-16.39	255.49	1.33	-15.06
CC1=CC=CC=C1COCC(=O)N1CCC(C)S1(=O)=O	REAL250004912736	0	39	0.0	-16.18	322.32	5.30	-10.88
CC1=CC=CC(COCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912737	0	39	0.0	-16.38	327.56	5.28	-11.10
CC1CCN(C(=O)C2=C3SC=CC3=CC=N2)S1(=O)=O	REAL250004912738	0	31	0.0	-18.92	274.46	4.16	-14.76
CC1CCN(C(=O)CN2C=CC(C(F)F)=N2)S1(=O)=O	REAL250004912739	0	32	0.0	-19.99	286.79	2.40	-17.59
CC1=CN2C=CN=C2C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912740	0	35	0.0	-23.94	299.66	4.61	-19.33
CC1CCN(C(=O)C2CCCC3(CC3)C2)S1(=O)=O	REAL250004912741	0	39	0.0	-23.85	305.76	4.80	-19.05
CCCN1N=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912742	0	35	0.0	-15.38	282.65	2.72	-12.66
CC1=CC=C(COCC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912743	0	39	0.0	-16.34	327.56	5.29	-11.05
CC1=CN=CN1CC(=O)N1CCC(C)S1(=O)=O	REAL250004912744	0	32	0.0	-16.79	273.90	3.71	-13.08
CC1=C[NH+]=CN1CC(=O)N1CCC(C)S1(=O)=O	REAL250004912744	1	33	1.0	-35.61	275.97	4.18	-31.43
COC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004912745	0	36	0.0	-16.25	291.04	3.42	-12.83
CCC1=CNC(=O)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912746	0	35	0.0	-27.00	298.19	1.67	-25.33
CC1CCN(C(=O)C2=C(Cl)C=NN2C)S1(=O)=O	REAL250004912747	0	29	0.0	-15.57	269.36	1.55	-14.02
CC1=CC(CC(=O)N2CCC(C)S2(=O)=O)=CC(C)=C1	REAL250004912748	0	38	0.0	-14.38	314.57	5.50	-8.88
CCN1N=CC(Cl)=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912749	0	32	0.0	-15.89	290.19	2.44	-13.45
CC1CCN(C(=O)C=CC2=CC=C(C(N)=O)O2)S1(=O)=O	REAL250004912750	0	34	0.0	-18.19	304.29	-0.27	-18.46
CCCCC(C(=O)N1CCC(C)S1(=O)=O)C(C)C	REAL250004912751	0	43	0.0	-11.75	318.77	5.02	-6.73
COC(C(=O)N1CCC(C)S1(=O)=O)C1CCC1	REAL250004912752	0	36	0.0	-12.26	280.69	3.89	-8.37
CC1CCN(C(=O)C2CCC3(CC3)CC2)S1(=O)=O	REAL250004912753	0	39	0.0	-12.05	302.24	5.03	-7.02
CC1CCN(C(=O)C2CCC3=CC(F)=CC=C32)S1(=O)=O	REAL250004912754	0	36	0.0	-13.84	300.14	5.23	-8.61
CC1CCN(C(=O)C2=NN(C)C=C2Cl)S1(=O)=O	REAL250004912755	0	29	0.0	-20.11	264.14	2.30	-17.81
COC1=CC=C(C=CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912756	0	37	0.0	-15.84	310.84	3.98	-11.86
CC1CCN(C(=O)C2=C(Cl)SC=C2)S1(=O)=O	REAL250004912757	0	26	0.0	-14.62	251.96	2.92	-11.70
CC(=CC(=O)N1CCC(C)S1(=O)=O)C1=CC=CS1	REAL250004912758	0	33	0.0	-14.32	290.19	4.50	-9.82
CC1CCN(C(=O)CCC2=CN(C)N=N2)S1(=O)=O	REAL250004912759	0	34	0.0	-21.14	290.19	1.45	-19.69
CCOCCOCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912760	0	42	0.0	-15.78	344.18	2.22	-13.56
CSC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(C)O1	REAL250004912761	0	33	0.0	-16.84	284.81	3.43	-13.41
CC(=O)NC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC=N1	REAL250004912762	0	35	0.0	-22.51	291.99	1.88	-20.63
CC1=CC=NN1CC(=O)N1CCC(C)S1(=O)=O	REAL250004912763	0	32	0.0	-17.75	273.96	2.05	-15.70
CC1CCN(C(=O)C2=NC=C3C(F)=CC=CN32)S1(=O)=O	REAL250004912764	0	32	0.0	-21.09	276.98	4.95	-16.14
COC1=NOC(CCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912765	0	35	0.0	-15.27	301.34	0.55	-14.72
CC1CCN(C(=O)CC2=CC(C3CC3)=NO2)S1(=O)=O	REAL250004912766	0	35	0.0	-16.27	299.07	3.85	-12.42
CC1CCN(C(=O)C2=CN=C3SC=CC3=C2)S1(=O)=O	REAL250004912767	0	31	0.0	-19.56	272.11	2.61	-16.95
CC1CCN(C(=O)C2=CSC=C2Cl)S1(=O)=O	REAL250004912768	0	26	0.0	-14.51	251.75	2.89	-11.62
CC1CCN(C(=O)[C@@H]2C[C@H]2C2CCOCC2)S1(=O)=O	REAL250004912769	0	40	0.0	-14.07	316.64	3.43	-10.64
CCC(CC(=O)N1CCC(C)S1(=O)=O)C(C)(C)C	REAL250004912770	0	43	0.0	-11.54	309.04	4.40	-7.14
CCC1=CC=C(F)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912771	0	35	0.0	-15.17	291.18	4.85	-10.32
COCC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CS1	REAL250004912772	0	33	0.0	-16.40	288.45	2.13	-14.27
CC1CCN(C(=O)C2=CC=C3C=CN(C)C3=C2)S1(=O)=O	REAL250004912773	0	36	0.0	-19.63	292.75	5.01	-14.62
CC1CCN(C(=O)C2=CN3CCC(C)CC3=N2)S1(=O)=O	REAL250004912774	0	39	0.0	-20.84	311.30	5.12	-15.72
CC1CCN(C(=O)CC2CCC(F)(F)CC2)S1(=O)=O	REAL250004912775	0	38	0.0	-12.80	302.71	4.57	-8.23
CC1=CC=CC([C@@H]2C[C@H]2C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912776	0	39	0.0	-14.42	320.90	6.16	-8.26
CC1CCN(C(=O)C2=CC=C(C(F)F)O2)S1(=O)=O	REAL250004912777	0	29	0.0	-15.41	262.76	3.74	-11.67
CC1CCN(C(=O)C2=C(C(F)F)N=CO2)S1(=O)=O	REAL250004912778	0	28	0.0	-18.80	252.09	0.22	-18.58
CC1=NC=C(C=CC(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912779	0	32	0.0	-16.22	288.82	2.64	-13.58
CC1CCN(C(=O)C2=CC=NC3=CC=NN32)S1(=O)=O	REAL250004912780	0	31	0.0	-22.78	273.34	2.10	-20.68
CC1CCN(C(=O)CC2=CC=C(C(N)=O)N=C2)S1(=O)=O	REAL250004912781	0	35	0.0	-17.16	303.55	-0.77	-17.93
CC1CCN(C(=O)C2=CN3CCOCC3=N2)S1(=O)=O	REAL250004912782	0	34	0.0	-21.05	281.42	2.15	-18.90
CCC1=NOC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912783	0	31	0.0	-13.60	258.30	2.24	-11.36
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CO2)S1(=O)=O	REAL250004912784	0	33	0.0	-15.27	283.63	3.75	-11.52
CC1CCN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)S1(=O)=O	REAL250004912785	0	34	0.0	-24.19	278.95	-0.45	-24.64
CCC(NC(C)=O)C(=O)N1CCC(C)S1(=O)=O	REAL250004912786	0	35	0.0	-17.51	281.02	0.23	-17.28
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(F)=C1F	REAL250004912787	0	32	0.0	-17.56	278.56	4.20	-13.36
CC1=CN2C=C(C(=O)N3CCC(C)S3(=O)=O)N=C2C=C1	REAL250004912788	0	35	0.0	-22.29	295.06	5.51	-16.78
CC1CCN(C(=O)C2=CC3=NC=CC=C3S2)S1(=O)=O	REAL250004912789	0	31	0.0	-18.20	272.84	3.28	-14.92
CC1CCN(C(=O)C2COC(=O)N2C)S1(=O)=O	REAL250004912790	0	31	0.0	-16.78	256.85	0.64	-16.14
CC1CCN(C(=O)C2=NC=C3C=CC=CN32)S1(=O)=O	REAL250004912791	0	32	0.0	-23.03	270.57	4.90	-18.13
CC1CCN(C(=O)C2=CC=NN2CC2CCC2)S1(=O)=O	REAL250004912792	0	39	0.0	-15.47	309.70	4.03	-11.44
CC1=CC(C)=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912793	0	32	0.0	-14.71	269.47	4.22	-10.49
CC1CCN(C(=O)C2CC2(C)Br)S1(=O)=O	REAL250004912794	0	29	0.0	-12.10	259.81	3.25	-8.85
CC(=CC1CCC(C)CC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004912795	0	45	0.0	-12.58	348.27	6.22	-6.36
CC1CCN(C(=O)C2=NN(C)C3=CC=CC=C32)S1(=O)=O	REAL250004912796	0	35	0.0	-21.58	294.94	3.95	-17.63
CC1OC(C)C(C(=O)N2CCC(C)S2(=O)=O)C1C	REAL250004912797	0	39	0.0	-12.84	299.10	2.36	-10.48
CC1CCN(C(=O)CN2CC(=O)N(C)C2=O)S1(=O)=O	REAL250004912798	0	34	0.0	-19.48	294.66	1.08	-18.40
CSC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CO1	REAL250004912799	0	30	0.0	-16.82	267.03	2.58	-14.24
CC1CCN(C(=O)C2=COC(C(F)F)=C2)S1(=O)=O	REAL250004912800	0	29	0.0	-16.68	257.17	2.44	-14.24
CC1CCN(C(=O)C2CC(C3CC3)C2)S1(=O)=O	REAL250004912801	0	36	0.0	-12.09	287.31	4.68	-7.41
CSCCCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912802	0	41	0.0	-13.30	342.40	5.53	-7.77
CC1CCN(C(=O)C=CSC2=CC=CC=C2)S1(=O)=O	REAL250004912803	0	34	0.0	-15.51	306.78	5.22	-10.29
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CSC=C2)S1(=O)=O	REAL250004912804	0	33	0.0	-13.73	290.61	4.43	-9.30
CC1CCN(C(=O)CC2=C3CCCCN3N=C2)S1(=O)=O	REAL250004912805	0	39	0.0	-17.37	315.72	3.57	-13.80
CC1C(C(=O)N2CCC(C)S2(=O)=O)C1C1CC1	REAL250004912806	0	36	0.0	-13.02	294.53	4.74	-8.28
CC1CCN(C(=O)C2CCCC23CC3)S1(=O)=O	REAL250004912807	0	36	0.0	-12.87	284.78	4.18	-8.69
COC1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004912808	0	35	0.0	-16.77	288.03	1.48	-15.29
CC1CCN(C(=O)CC2CC3=CC=CC=C3O2)S1(=O)=O	REAL250004912809	0	37	0.0	-16.75	306.91	4.32	-12.43
COCCN1C=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912810	0	36	0.0	-18.04	299.43	0.96	-17.08
COC1=CC(C)=CC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004912811	0	39	0.0	-16.63	312.96	4.06	-12.57
CC1CCN(C(=O)CC2(C3=CC=CC=C3)CC2)S1(=O)=O	REAL250004912812	0	39	0.0	-13.01	319.00	6.14	-6.87
CC1CC(C(=O)N2CCC(C)S2(=O)=O)C(C)O1	REAL250004912813	0	36	0.0	-12.01	280.99	2.19	-9.82
CC1CCN(C(=O)C2CC3CC2C2CC23)S1(=O)=O	REAL250004912814	0	37	0.0	-11.42	268.07	4.44	-6.98
CC1CCN(C(=O)C2CC3=CC=C(Cl)C=C32)S1(=O)=O	REAL250004912815	0	33	0.0	-14.59	294.09	5.18	-9.41
CCN1C=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=N1	REAL250004912816	0	35	0.0	-16.23	283.59	2.50	-13.73
CC1CCN(C(=O)CC2=CC=C(C#N)N=C2)S1(=O)=O	REAL250004912817	0	32	0.0	-16.42	287.57	2.69	-13.73
CC1CCN(C(=O)C2=CN=CC(C(F)F)=C2)S1(=O)=O	REAL250004912818	0	31	0.0	-15.55	266.58	2.38	-13.17
CCOC(C(=O)N1CCC(C)S1(=O)=O)C1CCOC1	REAL250004912819	0	40	0.0	-13.72	315.89	1.76	-11.96
CC(C(=O)N1CCC(C)S1(=O)=O)C(C)C(C)(C)C	REAL250004912820	0	43	0.0	-11.74	304.25	4.18	-7.56
CC1CCN(C(=O)C=CCCC2=CC=CC=C2)S1(=O)=O	REAL250004912821	0	39	0.0	-14.84	327.56	6.33	-8.51
COC1=CN=C(C(=O)N2CCC(C)S2(=O)=O)C(F)=C1	REAL250004912822	0	32	0.0	-16.96	273.62	2.18	-14.78
CC1=NN(CC(C)C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004912823	0	38	0.0	-16.24	308.73	3.54	-12.70
CC1CCN(C(=O)C2=CC=CN(C3CC3)C2=O)S1(=O)=O	REAL250004912824	0	36	0.0	-28.97	303.05	3.56	-25.41
CC1=CN=C(F)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912825	0	31	0.0	-17.82	267.84	2.22	-15.60
CC1=CC(F)=NC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912826	0	31	0.0	-15.73	264.41	2.14	-13.59
CCOC1CC2(CC2C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004912827	0	40	0.0	-13.99	324.74	3.81	-10.18
CC1CCN(C(=O)C2=COC(C#N)=C2)S1(=O)=O	REAL250004912828	0	27	0.0	-15.22	243.47	1.87	-13.35
CC1CCN(C(=O)C2=CN(C(F)F)N=C2)S1(=O)=O	REAL250004912829	0	29	0.0	-16.26	257.59	1.22	-15.04
CCCC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912830	0	35	0.0	-14.37	295.91	5.09	-9.28
CCOCCCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912831	0	41	0.0	-13.54	331.70	3.55	-9.99
CC1CCN(C(=O)C2=NC=C3CCCCN32)S1(=O)=O	REAL250004912832	0	36	0.0	-20.14	287.14	4.45	-15.69
CCN1C=C(C(=O)N2CCC(C)S2(=O)=O)C(C2CC2)=N1	REAL250004912833	0	39	0.0	-16.75	315.42	4.05	-12.70
CC1CCN(C(=O)C2CCC23CCOCC3)S1(=O)=O	REAL250004912834	0	40	0.0	-11.61	293.60	2.89	-8.72
CC1CCN(C(=O)C2=CN3C=CN=C3N=C2)S1(=O)=O	REAL250004912835	0	31	0.0	-20.87	272.38	4.44	-16.43
CC1CCN(C(=O)C2=CC3=NC=CC=C3C=C2)S1(=O)=O	REAL250004912836	0	34	0.0	-22.83	281.03	3.61	-19.22
CCOC(C(=O)N1CCC(C)S1(=O)=O)C1CCCC1	REAL250004912837	0	42	0.0	-10.19	310.91	5.88	-4.31
CC1CC1C1CC1C(=O)N1CCC(C)S1(=O)=O	REAL250004912838	0	36	0.0	-12.91	291.14	4.64	-8.27
CCN1N=CC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004912839	0	35	0.0	-19.28	281.15	2.40	-16.88
CC1CCN(C(=O)C2=CN(CC3CC3)N=C2)S1(=O)=O	REAL250004912840	0	36	0.0	-15.75	297.11	3.45	-12.30
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=NN1CCC#N	REAL250004912841	0	36	0.0	-21.28	302.00	2.89	-18.39
CC1CCN(C(=O)C2=CN=C3C=CNC3=C2)S1(=O)=O	REAL250004912842	0	32	0.0	-20.36	265.30	1.40	-18.96
CCC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)N=C1	REAL250004912843	0	37	0.0	-16.71	308.36	3.96	-12.75
CC1CCN(C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)S1(=O)=O	REAL250004912844	0	37	0.0	-14.49	277.82	3.49	-11.00
CSC1=NC=CN=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912845	0	31	0.0	-17.75	273.16	2.18	-15.57
CC1CCN(C(=O)C2=CN=C(C3CC3)O2)S1(=O)=O	REAL250004912846	0	32	0.0	-17.21	275.88	1.80	-15.41
CC1=NC=C(CC(=O)N2CCC(C)S2(=O)=O)O1	REAL250004912847	0	31	0.0	-17.17	269.39	-0.23	-17.40
CC1CCN(C(=O)CC2CCN(C)C2=O)S1(=O)=O	REAL250004912848	0	36	0.0	-21.09	293.01	3.08	-18.01
CC1=CC(C)=C(CC(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912849	0	35	0.0	-14.24	302.19	4.64	-9.60
CC1CCN(C(=O)CC2=CC=C(F)C=N2)S1(=O)=O	REAL250004912850	0	31	0.0	-15.84	271.84	2.63	-13.21
CC1CCN(C(=O)C=CC2=CC=CC=C2F)S1(=O)=O	REAL250004912851	0	33	0.0	-15.95	287.25	4.69	-11.26
CC1CCN(C(=O)C=CC2=CC=C(F)C=C2)S1(=O)=O	REAL250004912852	0	33	0.0	-14.56	287.83	4.74	-9.82
CC1=NC(C(C)C)=NC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912853	0	39	0.0	-15.63	317.79	3.10	-12.53
CC1CCN(C(=O)C2=CC=CN3N=CC=C23)S1(=O)=O	REAL250004912854	0	32	0.0	-19.60	278.99	3.16	-16.44
CC1CCN(C(=O)C2CCC3=NN=CN3CC2)S1(=O)=O	REAL250004912855	0	38	0.0	-19.83	303.10	4.83	-15.00
CC1CCN(C(=O)CC2CCNC2=O)S1(=O)=O	REAL250004912856	0	33	0.0	-20.51	270.80	0.87	-19.64
CC1CCN(C(=O)C2CNC(=O)N2C)S1(=O)=O	REAL250004912857	0	32	0.0	-17.53	265.91	-1.08	-18.61
CC1CCN(C(=O)C2=CC(=O)N(C)C=N2)S1(=O)=O	REAL250004912858	0	31	0.0	-20.31	265.52	3.09	-17.22
CC1CCN(C(=O)C2CN(C)CC(C)O2)S1(=O)=O	REAL250004912859	0	38	0.0	-15.84	297.53	0.73	-15.11
CC1CCN(C(=O)C2C3(CC3)C23CC3)S1(=O)=O	REAL250004912860	0	34	0.0	-14.45	287.14	4.87	-9.58
CC1CCN(C(=O)C2=C(C(F)F)C=CS2)S1(=O)=O	REAL250004912861	0	29	0.0	-18.27	258.70	3.68	-14.59
CC1CCN(C(=O)CC2CCC(C)(C)CO2)S1(=O)=O	REAL250004912862	0	42	0.0	-13.68	322.58	4.20	-9.48
CC1CCN(C(=O)CC(C)(C)CC(F)F)S1(=O)=O	REAL250004912863	0	37	0.0	-12.67	289.49	3.79	-8.88
CC1CCN(C(=O)C2CCC=CCC2)S1(=O)=O	REAL250004912864	0	36	0.0	-12.20	279.67	4.07	-8.13
CCN1C=CC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004912865	0	36	0.0	-18.30	285.65	4.35	-13.95
CC1CCN(C(=O)CN2N=CC3=CC=CN=C32)S1(=O)=O	REAL250004912866	0	34	0.0	-22.80	295.56	2.92	-19.88
CC(C)N1C(=O)CC[C@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912867	0	39	0.0	-14.30	299.03	2.75	-11.55
COC(=O)[C@@H]1CC[C@@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912868	0	35	0.0	-17.32	288.42	2.90	-14.42
CC1CCN(C(=O)C=CC2=CSC=C2)S1(=O)=O	REAL250004912869	0	30	0.0	-14.93	271.63	3.63	-11.30
CC1CCN(C(=O)CC2=CC=C(Cl)C=N2)S1(=O)=O	REAL250004912870	0	31	0.0	-15.50	282.18	3.04	-12.46
CC1CCN(C(=O)C2=COC(C(C)(C)C)=N2)S1(=O)=O	REAL250004912871	0	37	0.0	-17.11	305.69	2.06	-15.05
CC1CCN(C(=O)C[C@@H]2C[C@H]2C2CC2)S1(=O)=O	REAL250004912872	0	36	0.0	-12.36	296.29	4.99	-7.37
CC1CCN(C(=O)CCC2CC(C)(C)CO2)S1(=O)=O	REAL250004912873	0	42	0.0	-13.82	329.97	3.41	-10.41
CC1CCN(C(=O)C23CC(C(C)(C)C)(C2)C3)S1(=O)=O	REAL250004912874	0	42	0.0	-12.20	323.07	5.73	-6.47
CC1CCN(C(=O)C2CC3CCC(C2)S3)S1(=O)=O	REAL250004912875	0	37	0.0	-12.42	286.69	4.26	-8.16
CC1CCN(C(=O)C2=CSC=C2C(F)F)S1(=O)=O	REAL250004912876	0	29	0.0	-15.97	265.69	3.26	-12.71
CC(C)CN1C=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912877	0	38	0.0	-19.28	311.42	4.18	-15.10
CC1CCN(C(=O)CCCCC2=CC=CC=C2)S1(=O)=O	REAL250004912878	0	41	0.0	-13.30	336.13	6.54	-6.76
CC1CCN(C(=O)CC2CC(C)(C)CO2)S1(=O)=O	REAL250004912879	0	39	0.0	-14.50	308.73	3.27	-11.23
CC1CCN(C(=O)C2CCCC(=O)N2C)S1(=O)=O	REAL250004912880	0	36	0.0	-16.73	283.36	1.72	-15.01
CC1CCN(C(=O)CNC(=O)N2CCCC2)S1(=O)=O	REAL250004912881	0	38	0.0	-18.97	310.38	0.83	-18.14
CCN1N=C(C2CC2)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912882	0	39	0.0	-16.67	312.88	4.09	-12.58
CC1=CN2N=CC(C(=O)N3CCC(C)S3(=O)=O)=C2N=C1	REAL250004912883	0	34	0.0	-25.37	284.49	2.85	-22.52
CC1CCN(C(=O)CC2CCC3(CCC3)O2)S1(=O)=O	REAL250004912884	0	40	0.0	-15.39	316.17	4.22	-11.17
C=C1CCC(C(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004912885	0	36	0.0	-12.10	283.40	4.16	-7.94
CC1CCN(C(=O)C2CCOC3(CCC3)C2)S1(=O)=O	REAL250004912886	0	40	0.0	-12.76	308.12	3.12	-9.64
CC1CCN(C(=O)C2CCC=CCCC2)S1(=O)=O	REAL250004912887	0	39	0.0	-22.72	293.26	4.36	-18.36
CC1CCN(C(=O)C2=C3CCCC3=NN2C)S1(=O)=O	REAL250004912888	0	36	0.0	-18.58	299.48	2.89	-15.69
CC1CCN(C(=O)C2=CC=NN2C2CC2)S1(=O)=O	REAL250004912889	0	33	0.0	-16.29	270.80	2.79	-13.50
CC1=CN=C(F)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912890	0	31	0.0	-15.91	265.94	2.16	-13.75
CC(C(=O)N1CCC(C)S1(=O)=O)C1CCCO1	REAL250004912891	0	36	0.0	-14.67	282.53	2.06	-12.61
CC1CCN(C(=O)C2CC3(C2)CC(F)(F)C3)S1(=O)=O	REAL250004912892	0	36	0.0	-13.35	298.10	4.54	-8.81
CC1=NC(C)=C(CC(=O)N2CCC(C)S2(=O)=O)S1	REAL250004912893	0	34	0.0	-15.43	298.24	2.67	-12.76
CC1CCN(C(=O)COCC2=CC=CC=N2)S1(=O)=O	REAL250004912894	0	35	0.0	-16.64	298.91	2.92	-13.72
CCN1C=C(Cl)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912895	0	33	0.0	-17.10	283.54	4.21	-12.89
CC1CCN(C(=O)C2CCC3=NNC=C3C2C)S1(=O)=O	REAL250004912896	0	39	0.0	-15.82	309.29	2.58	-13.24
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912897	0	38	0.0	-16.95	308.80	4.02	-12.93
COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912898	0	32	0.0	-16.96	274.72	3.07	-13.89
CC1CCN(C(=O)C2=NNC3=C2CC(C)CC3)S1(=O)=O	REAL250004912899	0	39	0.0	-18.96	308.02	3.45	-15.51
CC1CCN(C(=O)[C@H]2CC[C@@H](C(N)=O)C2)S1(=O)=O	REAL250004912900	0	36	0.0	-19.69	290.33	-0.34	-20.03
CC1CCN(C(=O)[C@@H]2CC=CC[C@H]2C)S1(=O)=O	REAL250004912901	0	36	0.0	-12.54	281.39	4.08	-8.46
CC1CCN(C(=O)C2=NSC3=CC=CC=C32)S1(=O)=O	REAL250004912902	0	31	0.0	-18.41	273.71	4.12	-14.29
CC1CCN(C(=O)C[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004912903	0	39	0.0	-13.76	320.04	6.30	-7.46
CC(=O)C1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912904	0	33	0.0	-21.63	277.25	2.00	-19.63
CC1CCN(C(=O)C2C3CCC(=O)C32)S1(=O)=O	REAL250004912905	0	32	0.0	-15.27	255.35	2.76	-12.51
CC1CCN(C(=O)C2=NN3CCCC(=O)C3=C2)S1(=O)=O	REAL250004912906	0	35	0.0	-22.06	293.77	2.48	-19.58
CC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004912907	0	37	0.0	-16.30	295.59	4.35	-11.95
CCN1N=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C1CC1	REAL250004912908	0	39	0.0	-19.75	320.85	4.64	-15.11
COC1=NN(C)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912909	0	33	0.0	-19.17	276.08	-0.68	-19.85
CC1CCN(C(=O)C2=CC=C3N=CN(C)C3=N2)S1(=O)=O	REAL250004912910	0	34	0.0	-20.75	288.13	5.09	-15.66
CC1=NNC2=C(C(=O)N3CCC(C)S3(=O)=O)C=CC=C12	REAL250004912911	0	35	0.0	-18.96	294.66	2.74	-16.22
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(C)=C1C#N	REAL250004912912	0	36	0.0	-14.22	298.41	4.64	-9.58
CCOC1C(C)C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912913	0	36	0.0	-15.58	298.68	2.54	-13.04
CC1CCN(C(=O)C2CN(S(C)(=O)=O)C2)S1(=O)=O	REAL250004912914	0	34	0.0	-19.44	296.98	-1.61	-21.05
CC1CCN(C(=O)C2=CN(C)C(=O)N2C)S1(=O)=O	REAL250004912915	0	33	0.0	-17.75	271.25	2.02	-15.73
CC1CCN(C(=O)CCN2C=NN=N2)S1(=O)=O	REAL250004912916	0	30	0.0	-20.33	262.92	1.32	-19.01
COC1=CC=C(CCC(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912917	0	38	0.0	-15.08	320.42	1.67	-13.41
CC1=CC(C)=C(CC(=O)N2CCC(C)S2(=O)=O)C(=O)N1	REAL250004912918	0	38	0.0	-24.84	314.29	2.21	-22.63
CC1CCN(C(=O)C=CC2=CN(C)C=N2)S1(=O)=O	REAL250004912919	0	33	0.0	-23.78	286.11	4.11	-19.67
CC1CCN(C(=O)CC2CC=CCC2)S1(=O)=O	REAL250004912920	0	36	0.0	-12.20	283.92	4.36	-7.84
CC1CCN(C(=O)C2=C(C(F)F)SC=C2)S1(=O)=O	REAL250004912921	0	29	0.0	-18.08	267.01	3.40	-14.68
CC1=CC(C)=NN1CCCC(=O)N1CCC(C)S1(=O)=O	REAL250004912922	0	41	0.0	-17.72	337.33	4.01	-13.71
CC1CCN(C(=O)C2=NC=CC3=CC=CN=C32)S1(=O)=O	REAL250004912923	0	33	0.0	-24.27	279.20	3.58	-20.69
CC(C)C1CC(C(=O)N2CCC(C)S2(=O)=O)CCO1	REAL250004912924	0	42	0.0	-11.87	310.75	3.44	-8.43
CC1CCN(C(=O)C2=CC=CC3=C2CCOC3)S1(=O)=O	REAL250004912925	0	37	0.0	-16.67	295.72	3.45	-13.22
CC1CCN(C(=O)CC2CCCC2(F)F)S1(=O)=O	REAL250004912926	0	35	0.0	-13.60	286.16	3.91	-9.69
COC1(C(=O)N2CCC(C)S2(=O)=O)CS(=O)(=O)C1	REAL250004912927	0	33	0.0	-17.16	275.50	-1.27	-18.43
CC1CCN(C(=O)CC2CCC(C3CC3)O2)S1(=O)=O	REAL250004912928	0	40	0.0	-14.98	320.83	4.26	-10.72
CC1CCN(C(=O)C2CC[C@@H]3C[C@@H]3CC2)S1(=O)=O	REAL250004912929	0	39	0.0	-11.36	288.27	4.68	-6.68
CC1=CC=C(C#N)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004912930	0	33	0.0	-16.52	285.13	4.37	-12.15
CC1=CC(CC(=O)N2CCC(C)S2(=O)=O)=NO1	REAL250004912931	0	31	0.0	-18.26	268.16	2.36	-15.90
COC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CN=C1F	REAL250004912932	0	32	0.0	-16.41	280.12	1.10	-15.31
CC1=CC(Cl)=NC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912933	0	31	0.0	-16.65	278.25	3.86	-12.79
CC1=NOC(CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912934	0	31	0.0	-16.27	268.91	2.36	-13.91
CC1CCN(C(=O)C2=CN=C(C3CC3)N=C2N)S1(=O)=O	REAL250004912935	0	36	0.0	-16.43	300.49	1.94	-14.49
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CC=NN2C)S1(=O)=O	REAL250004912936	0	36	0.0	-16.28	303.42	3.14	-13.14
CC1CCN(C(=O)C2=CC3=CC=CN3C=N2)S1(=O)=O	REAL250004912937	0	32	0.0	-18.39	271.79	6.07	-12.32
CC1CCN(C(=O)C2=C3C=COC3=C(F)C=C2)S1(=O)=O	REAL250004912938	0	32	0.0	-17.20	279.70	3.86	-13.34
C=CC1(CC(=O)N2CCC(C)S2(=O)=O)CCCCC1	REAL250004912939	0	42	0.0	-11.58	308.08	4.94	-6.64
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912940	0	35	0.0	-16.56	299.76	3.54	-13.02
CC1CCN(C(=O)C2=C3OC=CC3=CC(F)=C2)S1(=O)=O	REAL250004912941	0	32	0.0	-18.96	280.16	3.86	-15.10
CC1=C2C=C(C(=O)N3CCC(C)S3(=O)=O)OC2=CC=C1	REAL250004912942	0	35	0.0	-19.35	295.58	5.69	-13.66
CC(C)N1C=CC(CC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912943	0	38	0.0	-18.93	314.23	3.33	-15.60
CC1CCN(C(=O)C2=CN(C3CCC3)N=C2)S1(=O)=O	REAL250004912944	0	36	0.0	-18.17	289.47	3.01	-15.16
CC1CCN(C(=O)C2=CC3=NC=CC=C3O2)S1(=O)=O	REAL250004912945	0	31	0.0	-20.13	269.46	3.22	-16.91
CC1CCN(C(=O)C2=CC=NN2C2CCC2)S1(=O)=O	REAL250004912946	0	36	0.0	-15.84	286.89	3.31	-12.53
CC1=C(C=CC(=O)N2CCC(C)S2(=O)=O)SC=N1	REAL250004912947	0	32	0.0	-16.13	286.36	2.45	-13.68
CC1CCN(C(=O)C=CC2=CC=C(Cl)C=C2)S1(=O)=O	REAL250004912948	0	33	0.0	-14.22	298.15	5.19	-9.03
CC1CCN(C(=O)C2=CC=CC3=C2OCC3)S1(=O)=O	REAL250004912949	0	34	0.0	-19.77	282.19	3.32	-16.45
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=C(C(C)(C)C)O1	REAL250004912950	0	41	0.0	-15.78	324.54	4.98	-10.80
CC1=CC(CCC(=O)N2CCC(C)S2(=O)=O)=NO1	REAL250004912951	0	34	0.0	-16.97	290.32	3.09	-13.88
CC(C)[N@@H+]1CCCC1C(=O)N1CCC(C)S1(=O)=O	REAL250004912952	0	41	1.0	-31.04	299.17	4.13	-26.91
CC(C)[N@H+]1CCCC1C(=O)N1CCC(C)S1(=O)=O	REAL250004912952	1	41	1.0	-30.96	295.74	4.01	-26.95
CC(C)N1CCCC1C(=O)N1CCC(C)S1(=O)=O	REAL250004912952	1	40	0.0	-12.66	297.53	2.08	-10.58
CC1CCN(C(=O)C=CC2=CN=CC(F)=C2)S1(=O)=O	REAL250004912953	0	32	0.0	-14.57	283.02	2.94	-11.63
CC[C@@H]1OCC[C@H]1C(=O)N1CCC(C)S1(=O)=O	REAL250004912954	0	36	0.0	-12.65	288.09	2.06	-10.59
CC1=CC=CC=C1C(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004912955	0	38	0.0	-13.23	303.11	5.13	-8.10
COC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NC=N1	REAL250004912956	0	31	0.0	-14.55	267.29	1.04	-13.51
COC1=NC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912957	0	31	0.0	-19.87	267.15	-0.18	-20.05
CC1CCN(C(=O)[C@@H]2CSCC(=O)N2)S1(=O)=O	REAL250004912958	0	31	0.0	-15.27	267.36	-0.17	-15.44
CC1CCN(C(=O)CC(C)(C)C(F)F)S1(=O)=O	REAL250004912959	0	34	0.0	-12.47	274.91	3.25	-9.22
CC1CCN(C(=O)[C@H]2CCC(=O)N2C)S1(=O)=O	REAL250004912960	0	33	0.0	-16.51	271.23	1.62	-14.89
CC1CCN(C(=O)C2=CC(C(F)F)=NC=N2)S1(=O)=O	REAL250004912961	0	30	0.0	-15.77	268.41	3.48	-12.29
CC1CCN(C(=O)C2=CC=C(C(F)(F)F)O2)S1(=O)=O	REAL250004912962	0	29	0.0	-16.31	268.86	3.86	-12.45
CC1CCN(C(=O)C2CCCCC2F)S1(=O)=O	REAL250004912963	0	35	0.0	-13.87	276.63	3.78	-10.09
CC1=CN=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=C1	REAL250004912964	0	34	0.0	-19.04	286.96	2.88	-16.16
CC1CCN(C(=O)CCNC(=O)C=CCl)S1(=O)=O	REAL250004912965	0	33	0.0	-16.71	301.56	0.66	-16.05
CC1CCN(C(=O)C2=C3C=COC3=CC=N2)S1(=O)=O	REAL250004912966	0	31	0.0	-19.06	265.14	3.13	-15.93
CCCC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(=O)N1	REAL250004912967	0	38	0.0	-19.99	320.76	2.33	-17.66
CCOC1=CC=CC(CC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004912968	0	38	0.0	-17.55	319.48	2.08	-15.47
CC1=CN=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004912969	0	34	0.0	-17.34	278.64	3.99	-13.35
CC1CCN(C(=O)COC2CC[NH+](C)CC2)S1(=O)=O	REAL250004912970	0	42	1.0	-44.33	327.18	4.05	-40.28
CC(C)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C(=O)N1	REAL250004912971	0	38	0.0	-24.39	316.44	2.25	-22.14
CC1CCN(C(=O)C2=CN=C(F)C(Cl)=C2)S1(=O)=O	REAL250004912972	0	28	0.0	-14.28	257.67	1.79	-12.49
CC1CCN(C(=O)C2=CN3CCCCC3=N2)S1(=O)=O	REAL250004912973	0	36	0.0	-21.23	290.51	4.51	-16.72
CC1=NC2=C(C(=O)N3CCC(C)S3(=O)=O)C=CNC2=N1	REAL250004912974	0	34	0.0	-32.95	293.59	2.19	-30.76
CC1=NC2=C(C(=O)N3CCC(C)S3(=O)=O)C=CN=C2N1	REAL250004912974	1	34	0.0	-23.37	289.01	2.19	-21.18
CC1CCN(C(=O)C2=CC(C3CC3)=NN2C)S1(=O)=O	REAL250004912975	0	36	0.0	-16.68	291.07	3.24	-13.44
CCC1=C(C)C=C(C(=O)N2CCC(C)S2(=O)=O)C(=O)N1	REAL250004912976	0	38	0.0	-25.71	315.56	2.10	-23.61
CC1CCN(C(=O)C2=CC=C(CC3CC3)S2)S1(=O)=O	REAL250004912977	0	36	0.0	-14.41	306.01	5.88	-8.53
CC1CCN(C(=O)CC2CCCOCC2)S1(=O)=O	REAL250004912978	0	39	0.0	-12.72	297.03	2.70	-10.02
C=CCN1C=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004912979	0	33	0.0	-18.68	278.56	2.46	-16.22
CC1CCN(C(=O)C2=CC=CC(C3(C)CC3)=C2)S1(=O)=O	REAL250004912980	0	39	0.0	-15.53	306.22	5.72	-9.81
CC1CCN(C(=O)CC2=CN(C)N=N2)S1(=O)=O	REAL250004912981	0	31	0.0	-22.50	268.01	0.72	-21.78
CC1=NOC(CCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004912982	0	34	0.0	-15.42	290.34	3.14	-12.28
CC1CCN(C(=O)CC2C(C)(C)C2(C)C)S1(=O)=O	REAL250004912983	0	41	0.0	-12.40	314.75	4.82	-7.58
CC1CCN(C(=O)C2CC3(C2)CC(C)(C)C3)S1(=O)=O	REAL250004912984	0	42	0.0	-11.60	322.45	5.37	-6.23
CC1CCN(C(=O)[C@H]2C[C@@H](C)CC(C)(C)C2)S1(=O)=O	REAL250004912985	0	44	0.0	-12.02	327.18	5.15	-6.87
CC(C)CC(C(=O)N1CCC(C)S1(=O)=O)C(C)C	REAL250004912986	0	43	0.0	-11.52	317.14	4.85	-6.67
CC1CCN(C(=O)C2C3CCC(C3)C2(C)C)S1(=O)=O	REAL250004912987	0	42	0.0	-11.63	299.37	4.77	-6.86
CC1CCN(C(=O)CC2=CC=CC(C(N)=O)=C2)S1(=O)=O	REAL250004912988	0	36	0.0	-21.18	306.53	0.94	-20.24
C[C@@H](C(=O)N1CCC(C)S1(=O)=O)N1C=NN=N1	REAL250004912989	0	30	0.0	-33.83	260.03	0.73	-33.10
C=C(F)C1(CC(=O)N2CCC(C)S2(=O)=O)CCC1	REAL250004912990	0	36	0.0	-12.39	288.13	4.03	-8.36
CC1CCN(C(=O)C2=CC=C(C#N)C=C2F)S1(=O)=O	REAL250004912991	0	30	0.0	-15.38	272.79	3.87	-11.51
CC1CCN(C(=O)C2=CC=NC(C(N)=O)=C2)S1(=O)=O	REAL250004912992	0	32	0.0	-17.60	271.41	-1.63	-19.23
CC1CCN(C(=O)C2=CC(C(N)=O)=CC=N2)S1(=O)=O	REAL250004912993	0	32	0.0	-23.20	274.81	-0.44	-23.64
CC1CCN(C(=O)COC2(C)CCCC2)S1(=O)=O	REAL250004912994	0	39	0.0	-14.89	305.57	4.01	-10.88
CC1CCN(C(=O)C2=CC3=CC=CC=C3C=N2)S1(=O)=O	REAL250004912995	0	34	0.0	-18.29	285.99	5.09	-13.20
CC1CCN(C(=O)CCC2CC(F)(F)C2)S1(=O)=O	REAL250004912996	0	35	0.0	-13.31	294.67	4.21	-9.10
CC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)N=C1F	REAL250004912997	0	31	0.0	-19.35	266.64	3.37	-15.98
CC1CCN(C(=O)[C@@H]2[C@H]3CCCO[C@H]32)S1(=O)=O	REAL250004912998	0	34	0.0	-14.46	273.76	1.98	-12.48
CC1CCN(C(=O)CCC2CC2(C)C)S1(=O)=O	REAL250004912999	0	38	0.0	-12.10	305.04	4.67	-7.43
CC1CCN(C(=O)COC2=CC=C(F)C=N2)S1(=O)=O	REAL250004913000	0	32	0.0	-16.31	284.81	1.60	-14.71
CC1CCN(C(=O)CC2COCC(C)(C)O2)S1(=O)=O	REAL250004913001	0	40	0.0	-14.98	314.41	2.45	-12.53
CC1CCN(C(=O)C2CCOC(C)(C)C2)S1(=O)=O	REAL250004913002	0	39	0.0	-26.21	300.00	2.25	-23.96
CC1CCN(C(=O)CCCCC(F)(F)F)S1(=O)=O	REAL250004913003	0	34	0.0	-13.27	294.31	3.90	-9.37
CC1CCN(C(=O)[C@H]2C[C@@H](OC(F)F)C2)S1(=O)=O	REAL250004913004	0	33	0.0	-14.05	281.46	1.85	-12.20
CC1CCN(C(=O)C2=CC=CC(C(C)(C)C)=N2)S1(=O)=O	REAL250004913005	0	40	0.0	-16.21	307.56	5.52	-10.69
COC1CCCC1C(=O)N1CCC(C)S1(=O)=O	REAL250004913006	0	36	0.0	-13.77	286.00	2.18	-11.59
CC1CCN(C(=O)C2CC3CCCC32)S1(=O)=O	REAL250004913007	0	36	0.0	-11.49	273.01	4.27	-7.22
COC(=O)[C@H]1C[C@@H](C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913008	0	35	0.0	-15.73	289.81	3.18	-12.55
CCC1=NC(C(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004913009	0	31	0.0	-17.15	273.63	2.90	-14.25
CC1CCN(C(=O)C2CCC3CC3CC2)S1(=O)=O	REAL250004913010	0	39	0.0	-24.22	289.53	4.39	-19.83
CC1CCN(C(=O)CC2CCC=CCC2)S1(=O)=O	REAL250004913011	0	39	0.0	-11.76	298.14	4.86	-6.90
CC1CCN(C(=O)C2=CCCOCC2)S1(=O)=O	REAL250004913012	0	34	0.0	-13.92	274.57	1.82	-12.10
CC1CCN(C(=O)C2=CCCC(C)(C)C2)S1(=O)=O	REAL250004913013	0	39	0.0	-12.35	300.38	4.58	-7.77
CC1CCN(C(=O)C=CC2=CC=CN=C2)S1(=O)=O	REAL250004913014	0	32	0.0	-17.12	276.60	2.89	-14.23
CSC1=CC=CC=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004913015	0	36	0.0	-16.26	309.16	5.08	-11.18
CC1CCN(C(=O)C2=CC=C(C3CC3)O2)S1(=O)=O	REAL250004913016	0	33	0.0	-17.49	280.83	5.03	-12.46
COC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C(C)=C1	REAL250004913017	0	39	0.0	-15.03	317.95	3.95	-11.08
CC1CCN(C(=O)C2=NN(C)C(C(F)F)=C2)S1(=O)=O	REAL250004913018	0	32	0.0	-18.94	281.15	2.48	-16.46
CC1CCN(C(=O)C2=CN=C3SCCN23)S1(=O)=O	REAL250004913019	0	31	0.0	-22.17	266.73	2.41	-19.76
CC1CCN(C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)S1(=O)=O	REAL250004913020	0	37	0.0	-13.50	287.46	4.74	-8.76
CC1CCN(C(=O)C2CC3CC3CC2C)S1(=O)=O	REAL250004913021	0	39	0.0	-12.09	296.50	4.74	-7.35
CC1CCN(C(=O)C2=CN(C)C=CC2=O)S1(=O)=O	REAL250004913022	0	32	0.0	-32.46	277.33	2.53	-29.93
CC1CCN(C(=O)C2=CC=C3SC=NC3=C2)S1(=O)=O	REAL250004913023	0	31	0.0	-20.40	270.94	2.61	-17.79
CC1CCN(C(=O)CC2=NOC(C3CC3)=C2)S1(=O)=O	REAL250004913024	0	35	0.0	-17.80	299.79	3.94	-13.86
CC1CCN(C(=O)C=CC2=CC=CC=C2)S1(=O)=O	REAL250004913025	0	33	0.0	-15.34	281.43	4.67	-10.67
CC1CCN(C(=O)C=CC2=CC=CC=C2Cl)S1(=O)=O	REAL250004913026	0	33	0.0	-15.37	295.98	5.08	-10.29
CC1CCN(C(=O)C=CC2=CC=CC(F)=C2)S1(=O)=O	REAL250004913027	0	33	0.0	-14.33	288.14	4.71	-9.62
COC1=CC(C#N)=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913028	0	34	0.0	-16.41	295.55	3.17	-13.24
CC1CCN(C(=O)COC2CCCCCC2)S1(=O)=O	REAL250004913029	0	42	0.0	-14.31	320.41	4.66	-9.65
CC1CCN(C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)S1(=O)=O	REAL250004913030	0	39	0.0	-11.31	289.23	4.83	-6.48
CC1CCN(C(=O)C2=CC=C(C3(C)CC3)C=C2)S1(=O)=O	REAL250004913031	0	39	0.0	-15.50	306.52	5.71	-9.79
CC1CCN(C(=O)C2=CC=C(OC3CC3)C=C2)S1(=O)=O	REAL250004913032	0	37	0.0	-16.39	299.63	4.24	-12.15
CC1CCN(C(=O)C2=NC=CC3=NC=NC=C32)S1(=O)=O	REAL250004913033	0	32	0.0	-15.70	270.93	2.89	-12.81
CC1=NOC=C1CC(=O)N1CCC(C)S1(=O)=O	REAL250004913034	0	31	0.0	-15.85	268.50	2.16	-13.69
CC1CCN(C(=O)CC2=C(Cl)C=NN2C)S1(=O)=O	REAL250004913035	0	32	0.0	-15.49	289.31	2.20	-13.29
CC1CCN(C(=O)C2=CN3CCOCC3=C2)S1(=O)=O	REAL250004913036	0	35	0.0	-18.90	281.33	2.25	-16.65
CC1CCN(C(=O)CC2CCC3CC3C2)S1(=O)=O	REAL250004913037	0	39	0.0	-11.90	299.52	5.05	-6.85
CC1=NSC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913038	0	28	0.0	-15.28	247.95	1.91	-13.37
CC1CCN(C(=O)C2=C3C=CC=CN3C=N2)S1(=O)=O	REAL250004913039	0	32	0.0	-24.53	271.49	5.67	-18.86
CC1=CC=CN2N=C(C(=O)N3CCC(C)S3(=O)=O)C=C12	REAL250004913040	0	35	0.0	-22.93	295.55	4.32	-18.61
CC1CCN(C(=O)C2=CN=C3C=NN(C)C3=C2)S1(=O)=O	REAL250004913041	0	34	0.0	-16.97	283.50	1.30	-15.67
CCOCCOCCC(=O)N1CCC(C)S1(=O)=O	REAL250004913042	0	39	0.0	-15.42	322.74	1.46	-13.96
CC1CCN(C(=O)COC2(C)CCOCC2)S1(=O)=O	REAL250004913043	0	40	0.0	-15.21	311.74	2.25	-12.96
CC1CCN(C(=O)[C@@H]2C[C@H]2C2CCCO2)S1(=O)=O	REAL250004913044	0	37	0.0	-15.92	300.11	2.84	-13.08
CC1=CSC(CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913045	0	32	0.0	-13.80	283.85	3.95	-9.85
CC1CCN(C(=O)C2CC3(CC3(F)F)C2)S1(=O)=O	REAL250004913046	0	33	0.0	-13.37	281.10	4.09	-9.28
CC1CCN(C(=O)C=CC2=NC=CS2)S1(=O)=O	REAL250004913047	0	29	0.0	-17.59	269.35	1.98	-15.61
COC1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004913048	0	36	0.0	-15.96	289.22	3.28	-12.68
COC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CS1	REAL250004913049	0	30	0.0	-17.85	267.37	1.84	-16.01
CC1CCN(C(=O)C2C(F)(F)C23CCC3)S1(=O)=O	REAL250004913050	0	33	0.0	-14.85	280.01	4.04	-10.81
COCC1(CC(=O)N2CCC(C)S2(=O)=O)CCCC1	REAL250004913051	0	42	0.0	-12.81	321.52	3.44	-9.37
CC1CCN(C(=O)C2=NN3C=CNC(=O)C3=C2)S1(=O)=O	REAL250004913052	0	32	0.0	-25.65	279.26	0.64	-25.01
CC1CCN(C(=O)CCC(=O)N(C)C)S1(=O)=O	REAL250004913053	0	35	0.0	-18.50	289.12	1.46	-17.04
CC1CCN(C(=O)CCC[N+](=O)[O-])S1(=O)=O	REAL250004913054	0	30	0.0	-15.88	262.27	2.36	-13.52
C[C@H](CC1CCCCC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004913055	0	44	0.0	-11.82	329.74	5.58	-6.24
CC1=CC(COCC(=O)N2CCC(C)S2(=O)=O)=NO1	REAL250004913056	0	35	0.0	-16.96	302.52	2.77	-14.19
CCCN1C=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=N1	REAL250004913057	0	38	0.0	-15.85	305.08	3.26	-12.59
CCCN1N=CC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004913058	0	38	0.0	-18.86	302.68	3.15	-15.71
CC1CCN(C(=O)COCC(F)(F)F)S1(=O)=O	REAL250004913059	0	29	0.0	-16.17	265.75	2.02	-14.15
CC1CCN(C(=O)C2CC3(C2)CC2(CCC2)C3)S1(=O)=O	REAL250004913060	0	43	0.0	-11.59	332.79	6.24	-5.35
CC1CCN(C(=O)C2=C3SC=CC3=NC=C2)S1(=O)=O	REAL250004913061	0	31	0.0	-17.65	277.73	2.95	-14.70
CC1CCN(C(=O)C2=COC3=C2COC3)S1(=O)=O	REAL250004913062	0	31	0.0	-16.38	258.92	0.86	-15.52
CC1CCN(C(=O)C2=CC=C(C3CCC3)N=C2)S1(=O)=O	REAL250004913063	0	38	0.0	-15.02	300.15	4.04	-10.98
CC1CCN(C(=O)CN2C=C(C#N)C=N2)S1(=O)=O	REAL250004913064	0	30	0.0	-18.50	273.45	2.01	-16.49
CC1=CN2C=C(C(=O)N3CCC(C)S3(=O)=O)SC2=N1	REAL250004913065	0	32	0.0	-18.98	280.84	4.17	-14.81
CC1CCN(C(=O)CCC2=CON=C2)S1(=O)=O	REAL250004913066	0	31	0.0	-15.18	268.37	2.37	-12.81
CC1=CC(C2CC2)=NC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913067	0	38	0.0	-17.37	307.74	4.24	-13.13
CC1CCN(C(=O)C2C3CCOCC32)S1(=O)=O	REAL250004913068	0	34	0.0	-13.53	263.20	3.41	-10.12
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CC=NC=C2)S1(=O)=O	REAL250004913069	0	35	0.0	-15.25	294.22	3.74	-11.51
CC1=CC=C(C(C)CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004913070	0	41	0.0	-12.94	328.00	6.09	-6.85
CCC1=C(C(=O)N2CCC(C)S2(=O)=O)C=C(C)O1	REAL250004913071	0	35	0.0	-15.94	283.79	3.81	-12.13
CCC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(C)O1	REAL250004913072	0	35	0.0	-15.88	283.79	3.81	-12.07
CC1CCN(C(=O)C2=C3C(=CC=C2)N=NN3C)S1(=O)=O	REAL250004913073	0	34	0.0	-17.92	284.03	1.70	-16.22
CC1CCN(C(=O)C2(F)CCOC2C)S1(=O)=O	REAL250004913074	0	33	0.0	-13.66	260.83	1.35	-12.31
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=NN(C)C=C2)S1(=O)=O	REAL250004913075	0	36	0.0	-19.95	304.04	3.26	-16.69
CC1CCN(C(=O)C2=COC3=C2C(=O)NCC3)S1(=O)=O	REAL250004913076	0	34	0.0	-26.97	279.20	1.46	-25.51
COC(C(=O)N1CCC(C)S1(=O)=O)C1CCCOC1	REAL250004913077	0	40	0.0	-14.04	310.61	1.65	-12.39
CC1CCN(C(=O)C2=CC=C3C(=C2)C=CN3C)S1(=O)=O	REAL250004913078	0	36	0.0	-20.77	293.43	4.98	-15.79
CC1CCN(C(=O)C2=C(F)C=C3OC=CC3=C2)S1(=O)=O	REAL250004913079	0	32	0.0	-18.12	279.32	3.82	-14.30
CCC(C)(C)CCCC(=O)N1CCC(C)S1(=O)=O	REAL250004913080	0	43	0.0	-11.93	324.13	4.93	-7.00
CC1=CC=C([C@@H]2C[C@H]2C(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004913081	0	39	0.0	-14.30	320.59	6.17	-8.13
CCCC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(C)O1	REAL250004913082	0	38	0.0	-15.63	305.29	4.59	-11.04
CC1CCN(C(=O)C2=C3C(=CC=N2)C=CN3C)S1(=O)=O	REAL250004913083	0	35	0.0	-22.95	296.56	3.02	-19.93
CCC1=C(C(=O)N2CCC(C)S2(=O)=O)OC=N1	REAL250004913084	0	31	0.0	-16.87	261.99	0.68	-16.19
CC1CCN(C(=O)C2=CN=CC(C(C)(C)C)=C2)S1(=O)=O	REAL250004913085	0	40	0.0	-14.61	306.83	3.98	-10.63
CC1CCN(C(=O)C2=CC3=NC=CC=C3N=C2)S1(=O)=O	REAL250004913086	0	33	0.0	-21.26	276.42	1.73	-19.53
CC1=C(C(=O)N2CCC(C)S2(=O)=O)N=CS1	REAL250004913087	0	28	0.0	-17.15	246.89	2.29	-14.86
CC1CCN(C(=O)C2=CSC3=NC=CN23)S1(=O)=O	REAL250004913088	0	29	0.0	-17.87	268.15	2.94	-14.93
CSC(C(=O)N1CCC(C)S1(=O)=O)C(C)C	REAL250004913089	0	35	0.0	-13.42	283.69	3.53	-9.89
CC1CCN(C(=O)C2=CN=C(C(N)=O)C=N2)S1(=O)=O	REAL250004913090	0	31	0.0	-16.64	271.40	-2.24	-18.88
CC1CCN(C(=O)C2=CC(C3CCC3)=NN2C)S1(=O)=O	REAL250004913091	0	39	0.0	-16.21	306.74	3.70	-12.51
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(C)=N1	REAL250004913092	0	34	0.0	-16.00	277.73	2.74	-13.26
CC1CCN(C(=O)[C@]2(F)C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004913093	0	36	0.0	-16.06	301.26	5.55	-10.51
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=C(F)C=C1	REAL250004913094	0	35	0.0	-11.67	291.39	4.71	-6.96
CC1CCN(C(=O)C2CCCC3=NC=NN32)S1(=O)=O	REAL250004913095	0	35	0.0	-20.02	285.04	3.60	-16.42
CCOC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)N=C1	REAL250004913096	0	38	0.0	-16.94	316.86	2.74	-14.20
CCC1=CNC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913097	0	33	0.0	-17.25	266.95	2.61	-14.64
CC1CCN(C(=O)C=CC2=CC=C(F)N=C2)S1(=O)=O	REAL250004913098	0	32	0.0	-17.25	283.01	2.83	-14.42
CC1CCN(C(=O)C2=CC3=NC=NN3C=C2)S1(=O)=O	REAL250004913099	0	31	0.0	-18.98	273.32	3.76	-15.22
CC1CCN(C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)S1(=O)=O	REAL250004913100	0	37	0.0	-12.89	278.35	2.21	-10.68
CC1CCN(C(=O)C2=C3C=NN(C)C3=NC=N2)S1(=O)=O	REAL250004913101	0	33	0.0	-15.70	281.95	3.42	-12.28
CC1=CC=C(Cl)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913102	0	32	0.0	-15.87	282.07	4.56	-11.31
CCC(CCOC)C(=O)N1CCC(C)S1(=O)=O	REAL250004913103	0	38	0.0	-12.93	293.60	2.17	-10.76
CC1CCN(C(=O)CC2=CC=NN2C)S1(=O)=O	REAL250004913104	0	32	0.0	-16.41	272.25	1.68	-14.73
CC1CCN(C(=O)C2=CC=NN2CCF)S1(=O)=O	REAL250004913105	0	32	0.0	-14.61	267.28	2.13	-12.48
CCC1=C(C(=O)N2CCC(C)S2(=O)=O)N=CS1	REAL250004913106	0	31	0.0	-16.93	268.38	3.06	-13.87
CC1CCN(C(=O)C2=CN=C3SC=CN23)S1(=O)=O	REAL250004913107	0	29	0.0	-21.93	256.85	2.81	-19.12
CC1=NC=C(CCC(=O)N2CCC(C)S2(=O)=O)S1	REAL250004913108	0	34	0.0	-14.51	300.10	2.91	-11.60
CCCN1C=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913109	0	35	0.0	-19.96	291.83	3.38	-16.58
CCC(C)N1N=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913110	0	38	0.0	-15.73	299.06	3.31	-12.42
C[C@H](CC(F)(F)F)C(=O)N1CCC(C)S1(=O)=O	REAL250004913111	0	31	0.0	-21.87	264.32	2.46	-19.41
CCN1C=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913112	0	33	0.0	-17.83	266.49	3.70	-14.13
CC1CCN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)S1(=O)=O	REAL250004913113	0	33	0.0	-24.74	276.33	3.65	-21.09
CC1CCN(C(=O)C2=CC3=C(CCCC3)O2)S1(=O)=O	REAL250004913114	0	36	0.0	-17.59	291.20	5.30	-12.29
CC1CCN(C(=O)CN2CCNC(=O)C2)S1(=O)=O	REAL250004913115	0	35	0.0	-18.88	284.16	-2.47	-21.35
CC1CC(=O)NC1C(=O)N1CCC(C)S1(=O)=O	REAL250004913116	0	33	0.0	-15.90	268.24	-0.34	-16.24
CCC1CC(C(=O)N2CCC(C)S2(=O)=O)CCC1=O	REAL250004913117	0	40	0.0	-29.92	313.43	3.74	-26.18
CC1CCN(C(=O)C2=C3C=COC3=CC=C2F)S1(=O)=O	REAL250004913118	0	32	0.0	-20.18	285.48	3.67	-16.51
CC1CCN(C(=O)C2CC3(C2)CCOC3)S1(=O)=O	REAL250004913119	0	37	0.0	-13.06	291.18	2.34	-10.72
CC1CCN(C(=O)C2=CC=C3CCCC3=N2)S1(=O)=O	REAL250004913120	0	35	0.0	-18.31	285.09	4.62	-13.69
CC1CCN(C(=O)C2=COC3=C2CCCC3)S1(=O)=O	REAL250004913121	0	36	0.0	-16.85	284.90	4.08	-12.77
CCC1(CC)CC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913122	0	41	0.0	-11.58	309.53	4.81	-6.77
CC1CCN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(C)C)S1(=O)=O	REAL250004913123	0	39	0.0	-12.17	298.69	4.69	-7.48
CC1CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=N2)S1(=O)=O	REAL250004913124	0	35	0.0	-18.01	294.53	3.67	-14.34
COC1=CC=NC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913125	0	32	0.0	-19.28	269.74	1.00	-18.28
CC1CCN(C(=O)C2=NN3CCNC(=O)C3=C2)S1(=O)=O	REAL250004913126	0	34	0.0	-23.38	287.82	-0.63	-24.01
CC(=O)OCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004913127	0	34	0.0	-16.28	290.20	2.93	-13.35
CC(=O)NC(CC(C)C)C(=O)N1CCC(C)S1(=O)=O	REAL250004913128	0	41	0.0	-17.80	316.42	3.09	-14.71
CC1=C(C)OC(CCC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913129	0	37	0.0	-17.01	311.44	1.09	-15.92
CC1CCN(C(=O)C2=CC=CC3=C2CNC3=O)S1(=O)=O	REAL250004913130	0	34	0.0	-17.64	287.84	0.88	-16.76
CC1CCN(C(=O)C2=CN(C3COC3)N=N2)S1(=O)=O	REAL250004913131	0	33	0.0	-20.83	280.04	-0.57	-21.40
CC1CCN(C(=O)C2=NN(CCF)C=C2)S1(=O)=O	REAL250004913132	0	32	0.0	-19.04	276.92	2.76	-16.28
CC1CCN(C(=O)CCC2=CC=C(F)N=C2)S1(=O)=O	REAL250004913133	0	34	0.0	-15.54	294.64	3.14	-12.40
CC1=NC=C(CC(=O)N2CCC(C)S2(=O)=O)S1	REAL250004913134	0	31	0.0	-15.17	278.69	2.14	-13.03
CCCC(CC)CC(=O)N1CCC(C)S1(=O)=O	REAL250004913135	0	40	0.0	-11.72	303.78	4.49	-7.23
CC1CCN(C(=O)C2=COC3=C2CSC3)S1(=O)=O	REAL250004913136	0	31	0.0	-15.27	269.15	3.00	-12.27
CC1=CC=C2OC=C(C(=O)N3CCC(C)S3(=O)=O)C2=C1	REAL250004913137	0	35	0.0	-17.97	289.61	4.42	-13.55
CC1=CC=C2C(C(=O)N3CCC(C)S3(=O)=O)=COC2=C1	REAL250004913138	0	35	0.0	-17.50	289.58	4.43	-13.07
CC1CCN(C(=O)C2C(F)(F)C23CC3)S1(=O)=O	REAL250004913139	0	30	0.0	-15.55	267.52	3.56	-11.99
CC1CCN(C(=O)C(F)C2=CC=C(F)C=C2)S1(=O)=O	REAL250004913140	0	32	0.0	-13.83	281.22	4.21	-9.62
C=CCOC(=O)NCC(=O)N1CCC(C)S1(=O)=O	REAL250004913141	0	34	0.0	-15.53	296.00	-0.24	-15.77
COCC1=C(C(=O)N2CCC(C)S2(=O)=O)OC=C1	REAL250004913142	0	33	0.0	-16.89	279.61	2.46	-14.43
CC1CCN(C(=O)C2=CN(CCCF)N=N2)S1(=O)=O	REAL250004913143	0	34	0.0	-24.36	293.59	2.10	-22.26
CC1CCN(C(=O)C2=CC3=C(S2)N(C)N=C3)S1(=O)=O	REAL250004913144	0	32	0.0	-16.66	280.61	2.87	-13.79
CC1CCN(C(=O)C2CC3C=CCC(C3)C2)S1(=O)=O	REAL250004913145	0	40	0.0	-9.58	268.46	5.35	-4.23
COC1=CN=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913146	0	32	0.0	-17.41	263.86	0.76	-16.65
CC1CCN(C(=O)C[C@H]2COC(=O)N2)S1(=O)=O	REAL250004913147	0	31	0.0	-18.90	263.11	-1.42	-20.32
CC1=CNC(CCC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913148	0	35	0.0	-18.01	294.72	2.24	-15.77
COC(C(=O)N1CCC(C)S1(=O)=O)C1CC(F)(F)C1	REAL250004913149	0	36	0.0	-13.77	295.15	3.59	-10.18
CC1CCN(C(=O)COC2CCCOC2)S1(=O)=O	REAL250004913150	0	37	0.0	-15.07	299.22	1.83	-13.24
CC1CCN(C(=O)C2CC(C)(C(C)(C)C)C2)S1(=O)=O	REAL250004913151	0	44	0.0	-11.63	322.58	4.98	-6.65
CC1=CC(CCC(=O)N2CCC(C)S2(=O)=O)=NN1C	REAL250004913152	0	38	0.0	-18.33	315.70	3.11	-15.22
CC1CCN(C(=O)C2=NN(C)C(F)=C2)S1(=O)=O	REAL250004913153	0	29	0.0	-16.17	255.49	1.71	-14.46
CC1CCN(C(=O)C2C(C)(C)C2(F)F)S1(=O)=O	REAL250004913154	0	32	0.0	-14.21	269.04	3.21	-11.00
CC1CCN(C(=O)C2=CC=C3C(=O)NCC3=C2)S1(=O)=O	REAL250004913155	0	34	0.0	-18.16	282.36	0.70	-17.46
CC1CCN(C(=O)C2=NC=C(Cl)C=N2)S1(=O)=O	REAL250004913156	0	27	0.0	-16.23	252.25	2.50	-13.73
CC1CCN(C(=O)CC2=CC=C(C#N)C=C2F)S1(=O)=O	REAL250004913157	0	33	0.0	-16.03	297.92	4.59	-11.44
CCC(CC(=O)N1CCC(C)S1(=O)=O)C1CC1	REAL250004913158	0	38	0.0	-11.47	297.40	4.59	-6.88
CC1CCN(C(=O)C2=CC=C3CCOCC3=C2)S1(=O)=O	REAL250004913159	0	37	0.0	-16.63	293.80	3.28	-13.35
CC(=O)C1=CC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1F	REAL250004913160	0	34	0.0	-18.42	287.05	3.79	-14.63
CC1CCN(C(=O)C2CC3(CC(=O)N3)C2)S1(=O)=O	REAL250004913161	0	34	0.0	-16.20	281.10	-0.58	-16.78
CC1CCN(C(=O)C2CCC3=NN=NN3C2)S1(=O)=O	REAL250004913162	0	34	0.0	-16.44	278.61	1.21	-15.23
COCN1N=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913163	0	33	0.0	-17.66	273.80	-0.30	-17.96
CC1CCN(C(=O)CN2N=NN=C2C2CC2)S1(=O)=O	REAL250004913164	0	34	0.0	-19.57	293.46	2.04	-17.53
CCN1C=C(Cl)C(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913165	0	32	0.0	-19.92	285.09	3.18	-16.74
CC1CCN(C(=O)C=CC2=CC=NC=N2)S1(=O)=O	REAL250004913166	0	31	0.0	-18.65	274.12	2.93	-15.72
CCC(C(=O)N1CCC(C)S1(=O)=O)C1CCOCC1	REAL250004913167	0	42	0.0	-12.89	312.68	2.97	-9.92
CC1CCN(C(=O)[C@H]2C[C@](O)(C#N)C2)S1(=O)=O	REAL250004913168	0	31	0.0	-14.58	266.80	-0.62	-15.20
CC1CCN(C(=O)CCC2CCC(=O)NC2)S1(=O)=O	REAL250004913169	0	39	0.0	-17.12	311.44	1.16	-15.96
CC1CCN(C(=O)C(F)CC2CCCC2)S1(=O)=O	REAL250004913170	0	38	0.0	-13.35	300.50	4.50	-8.85
CC1CCN(C(=O)C2CC3(C2)CCCO3)S1(=O)=O	REAL250004913171	0	37	0.0	-13.64	291.17	2.57	-11.07
CC1CCN(C(=O)C2=CC=C3CNC(=O)C3=C2)S1(=O)=O	REAL250004913172	0	34	0.0	-22.50	281.25	0.75	-21.75
COC1C[C@@H]2CC(C(=O)N3CCC(C)S3(=O)=O)C[C@H]12	REAL250004913173	0	40	0.0	-12.04	306.51	3.35	-8.69
CC1=CC2=C(C(=O)N3CCC(C)S3(=O)=O)C=CC=C2O1	REAL250004913174	0	35	0.0	-18.82	295.19	4.62	-14.20
CC1CCN(C(=O)[C@H]2CCC3=CC=CC=C32)S1(=O)=O	REAL250004913175	0	36	0.0	-14.96	293.63	5.17	-9.79
CC1CCN(C(=O)CC23CCC(CC2)C3(C)C)S1(=O)=O	REAL250004913176	0	45	0.0	-11.70	326.52	5.51	-6.19
CC1CCN(C(=O)C2CCC3(CCC3)CC2)S1(=O)=O	REAL250004913177	0	42	0.0	-11.97	314.90	5.37	-6.60
CC1CCN(C(=O)C2=C3C=CSC3=CC=C2)S1(=O)=O	REAL250004913178	0	32	0.0	-16.29	281.23	4.72	-11.57
CC1CCN(C(=O)C2=CC=C3C=CSC3=C2)S1(=O)=O	REAL250004913179	0	32	0.0	-18.22	276.00	4.65	-13.57
COC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CC(C)=N1	REAL250004913180	0	35	0.0	-15.47	288.06	0.63	-14.84
COCCC(C)(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004913181	0	41	0.0	-12.39	312.82	2.62	-9.77
CCSC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004913182	0	32	0.0	-13.95	268.97	3.20	-10.75
CC1CCN(C(=O)CC2COCCO2)S1(=O)=O	REAL250004913183	0	34	0.0	-15.10	277.00	1.11	-13.99
CC1CCN(C(=O)CC(C)(C)C(C)(F)F)S1(=O)=O	REAL250004913184	0	37	0.0	-13.82	288.68	3.64	-10.18
CCC1(C)CC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913185	0	38	0.0	-11.80	292.96	4.24	-7.56
CC1CCN(C(=O)CCC=CBr)S1(=O)=O	REAL250004913186	0	29	0.0	-12.02	267.52	3.23	-8.79
CC(CC(=O)N1CCC(C)S1(=O)=O)C(F)F	REAL250004913187	0	31	0.0	-13.18	261.31	2.77	-10.41
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=C(C)C=N1	REAL250004913188	0	34	0.0	-15.45	280.04	2.86	-12.59
CC1=CC(F)=CC(C(C)C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913189	0	38	0.0	-12.93	314.25	5.43	-7.50
CC1CCN(C(=O)C2CCCC3=CC=NN32)S1(=O)=O	REAL250004913190	0	36	0.0	-20.23	291.59	2.87	-17.36
CC1CCN(C(=O)C2=CN=C3CCCC3=C2)S1(=O)=O	REAL250004913191	0	35	0.0	-16.87	279.82	3.39	-13.48
CC1=NC(C2CC2)=NC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913192	0	37	0.0	-16.06	305.73	3.62	-12.44
CC1CCN(C(=O)CC2OCCC2(C)C)S1(=O)=O	REAL250004913193	0	39	0.0	-14.68	301.87	3.11	-11.57
CC1=NN=C(CCC(=O)N2CCC(C)S2(=O)=O)N1C	REAL250004913194	0	37	0.0	-21.62	308.81	3.81	-17.81
CCC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)C(C)=N1	REAL250004913195	0	36	0.0	-15.75	297.74	2.52	-13.23
CC1CCN(C(=O)[C@@H]2CO[C@@H]3CCCC[C@@H]32)S1(=O)=O	REAL250004913196	0	40	0.0	-12.34	299.30	2.92	-9.42
CC1CCN(C(=O)[C@@H]2CC[C@H]3[C@@H](C2)C3(F)F)S1(=O)=O	REAL250004913197	0	36	0.0	-13.62	289.64	4.35	-9.27
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NC(C)=N1	REAL250004913198	0	33	0.0	-16.20	278.52	3.11	-13.09
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=NS1	REAL250004913199	0	28	0.0	-14.99	249.87	1.80	-13.19
CC1CCN(C(=O)C2=NNC3=C2COC3(C)C)S1(=O)=O	REAL250004913200	0	37	0.0	-17.92	303.79	0.99	-16.93
CC1CCN(C(=O)C2=C3COC(C)(C)C3=NN2)S1(=O)=O	REAL250004913200	1	37	0.0	-16.74	299.79	0.95	-15.79
CC1CCN(C(=O)C=CC2=CN=CC=N2)S1(=O)=O	REAL250004913201	0	31	0.0	-18.52	273.97	1.27	-17.25
CC1CCN(C(=O)C2=CN(C3CCCC3)N=C2)S1(=O)=O	REAL250004913202	0	39	0.0	-17.49	307.08	3.68	-13.81
CCCC1=NC(C(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004913203	0	34	0.0	-16.88	295.13	3.68	-13.20
CC1=NN(C)C(C(=O)N2CCC(C)S2(=O)=O)=C1Cl	REAL250004913204	0	32	0.0	-16.51	290.11	2.18	-14.33
CC1CCN(C(=O)C2=CN=C(F)C(F)=C2)S1(=O)=O	REAL250004913205	0	28	0.0	-14.18	247.77	1.34	-12.84
COC(=O)C(OC)C(=O)N1CCC(C)S1(=O)=O	REAL250004913206	0	32	0.0	-17.19	273.26	2.36	-14.83
COC(=O)[C@@H]1C[C@]1(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004913207	0	35	0.0	-16.38	286.01	3.99	-12.39
CC1CCN(C(=O)[C@@H]2CCC3=CC=CC=C32)S1(=O)=O	REAL250004913208	0	36	0.0	-15.15	292.99	5.15	-10.00
COC1=CC=NC(C(=O)N2CCC(C)S2(=O)=O)=C1F	REAL250004913209	0	32	0.0	-19.98	273.76	2.22	-17.76
CC1CCN(C(=O)C2=NN(CC#N)C=C2)S1(=O)=O	REAL250004913210	0	30	0.0	-27.62	269.76	2.34	-25.28
CC1CCN(C(=O)C2=CC=C3CCOC3=C2)S1(=O)=O	REAL250004913211	0	34	0.0	-17.28	275.59	3.07	-14.21
CC1CCN(C(=O)CC2C[C@@H]3COC[C@H]23)S1(=O)=O	REAL250004913212	0	37	0.0	-13.14	288.88	2.38	-10.76
CC1CCN(C(=O)CN2N=NC(C3CC3)=N2)S1(=O)=O	REAL250004913213	0	34	0.0	-17.86	295.72	1.69	-16.17
CC1=CC(=O)N(CCC(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004913214	0	37	0.0	-21.63	313.84	3.57	-18.06
CCN1C=NC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913215	0	31	0.0	-23.15	265.13	3.64	-19.51
CC1CCN(C(=O)C2=CC=NN2CC#N)S1(=O)=O	REAL250004913216	0	30	0.0	-17.97	260.05	1.74	-16.23
CC(C)CC(F)C(=O)N1CCC(C)S1(=O)=O	REAL250004913217	0	34	0.0	-13.26	275.43	3.21	-10.05
C=C(Cl)CCC(=O)N1CCC(C)S1(=O)=O	REAL250004913218	0	29	0.0	-12.62	263.07	3.05	-9.57
CC(CC1CCC1)C(=O)N1CCC(C)S1(=O)=O	REAL250004913219	0	38	0.0	-12.11	294.00	4.46	-7.65
CC1CCN(C(=O)CCCC2CCC2)S1(=O)=O	REAL250004913220	0	38	0.0	-12.01	302.97	4.82	-7.19
CC1CCN(C(=O)C2CCC[N@H+](C)C2)S1(=O)=O	REAL250004913221	0	38	1.0	-57.36	292.80	3.31	-54.05
CC1CCN(C(=O)C2CCC[N@@H+](C)C2)S1(=O)=O	REAL250004913221	1	38	1.0	-34.15	281.02	3.67	-30.48
CC(CN1C=CN=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004913222	0	35	0.0	-15.60	288.20	4.26	-11.34
CC1CCN(C(=O)C=CCOC2=CC=CC=C2)S1(=O)=O	REAL250004913223	0	37	0.0	-15.64	314.66	4.36	-11.28
CC1CCN(C(=O)C2=CN=C3OC=CC3=C2)S1(=O)=O	REAL250004913224	0	31	0.0	-18.84	261.65	0.57	-18.27
C=CCC(C)(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004913225	0	38	0.0	-11.35	294.08	4.17	-7.18
CC1CCN(C(=O)[C@H]2C[C@@H](OC(C)(C)C)C2)S1(=O)=O	REAL250004913226	0	42	0.0	-13.22	326.64	3.63	-9.59
CCC(CC(=O)N1CCC(C)S1(=O)=O)C1CCC1	REAL250004913227	0	41	0.0	-11.63	311.90	5.04	-6.59
CC1=NC=CC=C1C=CC(=O)N1CCC(C)S1(=O)=O	REAL250004913228	0	35	0.0	-15.71	294.45	3.39	-12.32
CC1=CN=CC=C1C=CC(=O)N1CCC(C)S1(=O)=O	REAL250004913229	0	35	0.0	-15.50	294.60	3.41	-12.09
CC(=CC1=CC=CS1)C(=O)N1CCC(C)S1(=O)=O	REAL250004913230	0	33	0.0	-13.86	285.91	3.87	-9.99
CC1CCN(C(=O)C2CC3CCC(C3)C2)S1(=O)=O	REAL250004913231	0	39	0.0	-12.41	289.36	4.46	-7.95
CC1CCN(C(=O)C2CC(=O)C2(C)C)S1(=O)=O	REAL250004913232	0	34	0.0	-12.71	273.72	2.61	-10.10
CCCC1=C(C(=O)N2CCC(C)S2(=O)=O)OC=N1	REAL250004913233	0	34	0.0	-16.69	283.49	1.46	-15.23
CC1=CC=C(C)C(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913234	0	34	0.0	-17.28	277.57	4.04	-13.24
CC1CCN(C(=O)[C@H]2C[C@H](N3C=CN=N3)C2)S1(=O)=O	REAL250004913235	0	35	0.0	-15.72	286.23	1.83	-13.89
CCCC1=CC=C(CC(=O)N2CCC(C)S2(=O)=O)C=C1	REAL250004913236	0	41	0.0	-13.64	336.39	6.39	-7.25
CC(C)N1C=CC(C(=O)N2CCC(C)S2(=O)=O)=CC1=O	REAL250004913237	0	38	0.0	-23.19	314.65	3.50	-19.69
C=CC1(CC(=O)N2CCC(C)S2(=O)=O)CCOCC1	REAL250004913238	0	40	0.0	-12.28	299.80	2.60	-9.68
CC(=CC1=CC=C(F)C=C1)C(=O)N1CCC(C)S1(=O)=O	REAL250004913239	0	36	0.0	-13.46	306.28	5.19	-8.27
CC1CCN(C(=O)C2=CC=C(C(=O)CF)C=C2)S1(=O)=O	REAL250004913240	0	34	0.0	-18.72	288.19	3.90	-14.82
CC1CCN(C(=O)C2=C3C=CNC3=CN=C2)S1(=O)=O	REAL250004913241	0	32	0.0	-22.20	272.24	1.63	-20.57
CC1CCN(C(=O)CC2CCCC(C#N)C2)S1(=O)=O	REAL250004913242	0	39	0.0	-14.91	311.67	4.73	-10.18
CC1CCN(C(=O)CC2CCN3C=NC=C3C2)S1(=O)=O	REAL250004913243	0	39	0.0	-17.54	310.58	5.08	-12.46
CC1CCN(C(=O)CCC2=NC=C(F)C=N2)S1(=O)=O	REAL250004913244	0	33	0.0	-14.77	289.82	2.24	-12.53
CC1CCN(C(=O)C2=CN=CC3=C2CCCC3)S1(=O)=O	REAL250004913245	0	38	0.0	-16.95	300.86	3.98	-12.97
CC1=CC=CN2N=CC(C(=O)N3CCC(C)S3(=O)=O)=C12	REAL250004913246	0	35	0.0	-22.00	288.76	3.67	-18.33
CC1CCN(C(=O)C2=CC=CC3=CN=NN32)S1(=O)=O	REAL250004913247	0	31	0.0	-25.60	272.86	1.74	-23.86
CC1=C2N=C(C(=O)N3CCC(C)S3(=O)=O)C=CN2N=C1	REAL250004913248	0	34	0.0	-19.25	289.23	4.14	-15.11
CC1CCN(C(=O)C2=C3SN=CC3=CC=C2)S1(=O)=O	REAL250004913249	0	31	0.0	-20.59	277.76	3.63	-16.96
CC1CCN(C(=O)C2=CC=C(C(F)F)C=N2)S1(=O)=O	REAL250004913250	0	31	0.0	-16.88	272.21	3.64	-13.24
CC1=CC=CN=C1C=CC(=O)N1CCC(C)S1(=O)=O	REAL250004913251	0	35	0.0	-19.27	296.76	3.64	-15.63
CCC1=CSC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913252	0	32	0.0	-14.03	275.20	3.81	-10.22
CC(C)C1CC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913253	0	38	0.0	-11.97	296.19	4.46	-7.51
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NNC1=O	REAL250004913254	0	31	0.0	-15.57	264.66	0.26	-15.31
CC1CCN(C(=O)C2=C3C=CC=CN3N=N2)S1(=O)=O	REAL250004913255	0	31	0.0	-27.35	266.57	2.40	-24.95
CC1CCN(C(=O)CC2CCC(C)C(C)C2)S1(=O)=O	REAL250004913256	0	44	0.0	-11.62	329.56	5.53	-6.09
CC1CCN(C(=O)C2=NC=CC3=NC=CC=C32)S1(=O)=O	REAL250004913257	0	33	0.0	-17.93	275.92	3.13	-14.80
CC1CCN(C(=O)CC2=CN=CN=C2)S1(=O)=O	REAL250004913258	0	30	0.0	-15.05	261.61	2.18	-12.87
CC1CCN(C(=O)C=CC2=CC=CC=C2)S1(=O)=O	REAL250004913259	0	33	0.0	-15.34	281.43	4.67	-10.67
CC1CCN(C(=O)C2=CSC3=CN=CN32)S1(=O)=O	REAL250004913260	0	29	0.0	-16.35	268.08	3.59	-12.76
CC1CCN(C(=O)C2CCCC3=C2N(C)N=N3)S1(=O)=O	REAL250004913261	0	38	0.0	-17.59	301.28	1.90	-15.69
CC(C)C1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1F	REAL250004913262	0	38	0.0	-17.28	310.32	5.35	-11.93
CC(C)C1=CC=C(F)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913263	0	38	0.0	-16.73	311.99	5.37	-11.36
CC1=NC(C#N)=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913264	0	32	0.0	-14.27	278.86	2.50	-11.77
CC1CCN(C(=O)C2=CN=C(C(C)(C)C)O2)S1(=O)=O	REAL250004913265	0	37	0.0	-16.40	306.37	1.93	-14.47
CC1CCN(C(=O)C2=CC3=CC=CC=C3C2)S1(=O)=O	REAL250004913266	0	34	0.0	-15.28	276.89	5.36	-9.92
CC1CCN(C(=O)C2=CN=CN(C)C2=O)S1(=O)=O	REAL250004913267	0	31	0.0	-26.54	270.81	1.86	-24.68
C=CCCC(CC(C)C)C(=O)N1CCC(C)S1(=O)=O	REAL250004913268	0	44	0.0	-10.84	327.46	5.59	-5.25
C=CCC(CC(C)C)C(=O)N1CCC(C)S1(=O)=O	REAL250004913269	0	41	0.0	-11.55	313.67	5.26	-6.29
CC1CCN(C(=O)C2=CN=C3N=CC=CN23)S1(=O)=O	REAL250004913270	0	31	0.0	-25.79	260.57	4.18	-21.61
C#CC1=CC=CC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913271	0	31	0.0	-18.85	267.42	4.40	-14.45
C[C@@H](C(=O)N1CCC(C)S1(=O)=O)C1=CC=C(F)C=C1	REAL250004913272	0	35	0.0	-11.67	291.01	4.73	-6.94
CC1CCN(C(=O)[C@H]2C[C@@H](C3=CC=CC=C3)C2)S1(=O)=O	REAL250004913273	0	39	0.0	-12.95	312.39	6.00	-6.95
CC1CCN(C(=O)C2CC3(CC3F)C2)S1(=O)=O	REAL250004913274	0	33	0.0	-13.06	274.61	4.00	-9.06
CC1CCN(C(=O)C2=NN3CC(F)CC3=C2)S1(=O)=O	REAL250004913275	0	33	0.0	-20.33	279.33	2.69	-17.64
COC1=CC=CC(CCC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913276	0	38	0.0	-16.41	319.79	1.73	-14.68
CC1CCN(C(=O)C2=NN(C)C3=C2COCC3)S1(=O)=O	REAL250004913277	0	37	0.0	-21.51	300.58	1.73	-19.78
CC1=CC=CC([C@@H](C)C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913278	0	38	0.0	-26.08	307.15	5.02	-21.06
COC1=CC(C)=C(C(=O)N2CCC(C)S2(=O)=O)C=N1	REAL250004913279	0	35	0.0	-15.96	290.14	0.71	-15.25
CC1CCN(C(=O)C[C@@H]2CC=CCC2)S1(=O)=O	REAL250004913280	0	36	0.0	-12.19	283.66	4.36	-7.83
CC1CCN(C(=O)C2=CC3=C(C=CS3)N2C)S1(=O)=O	REAL250004913281	0	33	0.0	-19.14	281.36	3.97	-15.17
CC1=C(C(=O)N2CCC(C)S2(=O)=O)C=NN1C1CCC1	REAL250004913282	0	39	0.0	-19.11	307.72	3.75	-15.36
COCCOCC=CC(=O)N1CCC(C)S1(=O)=O	REAL250004913283	0	37	0.0	-16.68	313.94	1.04	-15.64
CC1=CCC(C(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004913284	0	36	0.0	-12.39	283.20	4.27	-8.12
CC[C@H](CC(=O)N1CCC(C)S1(=O)=O)C(C)C	REAL250004913285	0	40	0.0	-11.64	299.88	4.18	-7.46
CC1=C(CC(=O)N2CCC(C)S2(=O)=O)SC=C1	REAL250004913286	0	32	0.0	-13.96	281.37	3.86	-10.10
CCC(C(=O)N1CCC(C)S1(=O)=O)N1C=NC=N1	REAL250004913287	0	34	0.0	-15.68	285.28	3.73	-11.95
CC1=NN(CC(=O)N2CCC(C)S2(=O)=O)C(C)=C1C	REAL250004913288	0	38	0.0	-18.69	313.51	3.17	-15.52
CC(=O)C1=NC(C(=O)N2CCC(C)S2(=O)=O)=CS1	REAL250004913289	0	30	0.0	-24.77	274.34	1.98	-22.79
CC1CCN(C(=O)C=CC2CCCO2)S1(=O)=O	REAL250004913290	0	34	0.0	-15.32	281.63	2.01	-13.31
CC1CCN(C(=O)C2=CN3N=CC=C3C=C2)S1(=O)=O	REAL250004913291	0	32	0.0	-18.41	277.75	3.10	-15.31
CC1CCN(C(=O)C2CCCC3=NN=CN32)S1(=O)=O	REAL250004913292	0	35	0.0	-19.02	283.60	4.11	-14.91
CC1CCN(C(=O)CC2CCCC(C)(C)O2)S1(=O)=O	REAL250004913293	0	42	0.0	-14.22	320.54	4.25	-9.97
CCN1C(=O)CCC1C(=O)N1CCC(C)S1(=O)=O	REAL250004913294	0	36	0.0	-15.10	284.71	2.27	-12.83
CC1CCN(C(=O)C2=CC=NC3=C2CCC3)S1(=O)=O	REAL250004913295	0	35	0.0	-16.35	285.86	3.51	-12.84
COC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=CN=C1	REAL250004913296	0	35	0.0	-15.31	291.21	2.56	-12.75
CC1=CC(CCC(=O)N2CCC(C)S2(=O)=O)=CC(C)=N1	REAL250004913297	0	40	0.0	-15.14	331.48	4.43	-10.71
CC1CCN(C(=O)CCC2=CC=CC(=O)N2)S1(=O)=O	REAL250004913298	0	35	0.0	-19.84	298.05	1.76	-18.08
CC1=NN(C2CCC2)C=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913299	0	39	0.0	-16.64	307.54	3.68	-12.96
CCC1=C(C)SC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913300	0	35	0.0	-14.66	296.67	4.52	-10.14
CC1CCN(C(=O)C2CCOC(=O)CC2)S1(=O)=O	REAL250004913301	0	35	0.0	-16.08	281.09	2.77	-13.31
CC1CCN(C(=O)CCCCCF)S1(=O)=O	REAL250004913302	0	34	0.0	-13.45	282.76	3.65	-9.80
CCN1N=NC(C(=O)N2CCC(C)S2(=O)=O)=C1C	REAL250004913303	0	34	0.0	-22.17	281.74	1.69	-20.48
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=CN(C)C1=O	REAL250004913304	0	35	0.0	-17.90	296.36	2.81	-15.09
CC1CCN(C(=O)CC2CCCC(F)(F)C2)S1(=O)=O	REAL250004913305	0	38	0.0	-13.32	302.93	4.56	-8.76
CC1=NN=NN1CC(=O)N1CCC(C)S1(=O)=O	REAL250004913306	0	30	0.0	-19.92	262.83	0.56	-19.36
CC1CCN(C(=O)CC2CC(C(F)F)C2)S1(=O)=O	REAL250004913307	0	35	0.0	-13.36	293.70	4.15	-9.21
CC1=CC(Cl)=C(C(=O)N2CCC(C)S2(=O)=O)S1	REAL250004913308	0	29	0.0	-14.46	266.62	4.03	-10.43
CC1CCN(C(=O)CC2=CN=NN2C)S1(=O)=O	REAL250004913309	0	31	0.0	-18.18	266.07	0.49	-17.69
CC1CCN(C(=O)C2=CC(Cl)=NC=C2C#N)S1(=O)=O	REAL250004913310	0	29	0.0	-14.95	277.22	2.39	-12.56
CC1CCN(C(=O)C2=CC=CC3=C2C(=O)NC3)S1(=O)=O	REAL250004913311	0	34	0.0	-27.58	285.90	1.63	-25.95
CC1CCN(C(=O)C2=CC=C(CC3CC3)C=C2)S1(=O)=O	REAL250004913312	0	39	0.0	-15.48	313.89	6.27	-9.21
CC1CCN(C(=O)C2=NC=C(F)C=N2)S1(=O)=O	REAL250004913313	0	27	0.0	-16.33	241.88	2.09	-14.24
CC1CCN(C(=O)C2=CN=C3CCCCC3=C2)S1(=O)=O	REAL250004913314	0	38	0.0	-15.95	296.99	3.97	-11.98
CC1CCN(C(=O)C2=CC=NN2CC2CC2)S1(=O)=O	REAL250004913315	0	36	0.0	-15.28	291.38	3.52	-11.76
CC1CCN(C(=O)C2CCOCC2(C)C)S1(=O)=O	REAL250004913316	0	39	0.0	-24.50	288.49	1.97	-22.53
CC1CCN(C(=O)C2=CC=CC3=NN=CN32)S1(=O)=O	REAL250004913317	0	31	0.0	-20.98	271.83	4.34	-16.64
CC1CCN(C(=O)C2=C(C(F)F)C=NN2C)S1(=O)=O	REAL250004913318	0	32	0.0	-16.37	284.88	1.83	-14.54
CC1=NN(C2CCC2)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913319	0	39	0.0	-16.53	308.82	3.90	-12.63
CC1CCN(C(=O)C2CCC(F)(F)CO2)S1(=O)=O	REAL250004913320	0	33	0.0	-32.34	275.15	2.42	-29.92
CC1CCN(C(=O)CC2OCCCC2(C)C)S1(=O)=O	REAL250004913321	0	42	0.0	-13.71	315.69	3.91	-9.80
CC1CCN(C(=O)CCC2COC(C)(C)O2)S1(=O)=O	REAL250004913322	0	40	0.0	-14.20	323.29	2.33	-11.87
CC1=NN(CC(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004913323	0	30	0.0	-17.80	264.28	0.18	-17.62
CC1CCN(C(=O)C2=CC=C3C=COC3=C2)S1(=O)=O	REAL250004913324	0	32	0.0	-19.91	267.03	3.57	-16.34
CC1=C(C)NC(=O)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913325	0	35	0.0	-26.86	294.67	1.39	-25.47
CCN1N=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C	REAL250004913326	0	35	0.0	-20.40	290.18	3.11	-17.29
CC1CCN(C(=O)CC2CC3CC3C2)S1(=O)=O	REAL250004913327	0	36	0.0	-12.08	283.55	4.49	-7.59
CCCN1C=CC=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913328	0	36	0.0	-17.63	286.86	4.43	-13.20
CC1CCN(C(=O)CC2=CN(C(C)(C)C)N=C2)S1(=O)=O	REAL250004913329	0	41	0.0	-16.47	334.51	3.98	-12.49
CC1CCN(C(=O)C2=CN3N=NC=C3C=C2)S1(=O)=O	REAL250004913330	0	31	0.0	-19.71	272.78	1.80	-17.91
CC1CCN(C(=O)CCNC2=CN=CN=C2)S1(=O)=O	REAL250004913331	0	35	0.0	-15.02	296.66	1.15	-13.87
CC1CCN(C(=O)CC2CC3(CCC3)C2)S1(=O)=O	REAL250004913332	0	39	0.0	-12.06	308.39	5.11	-6.95
CC1CCN(C(=O)C2CCCC(F)(F)CC2)S1(=O)=O	REAL250004913333	0	38	0.0	-14.73	292.08	4.10	-10.63
CC1CCN(C(=O)C2CCC3=CC=NN3C2)S1(=O)=O	REAL250004913334	0	36	0.0	-25.55	293.96	2.53	-23.02
CC1CCN(C(=O)C2=C3C=NSC3=CC=C2)S1(=O)=O	REAL250004913335	0	31	0.0	-15.69	276.33	3.45	-12.24
CC1CCN(C(=O)COC2=CN(C)N=C2)S1(=O)=O	REAL250004913336	0	33	0.0	-18.44	285.67	1.88	-16.56
CC1CCN(C(=O)C=CC2=CC=NC=C2)S1(=O)=O	REAL250004913337	0	32	0.0	-15.55	276.48	2.92	-12.63
CC1CCN(C(=O)C2=C3C(=O)NCCN3N=C2)S1(=O)=O	REAL250004913338	0	34	0.0	-25.83	277.87	0.04	-25.79
CC1CCN(C(=O)C2CC(=O)CC23CCC3)S1(=O)=O	REAL250004913339	0	38	0.0	-13.74	300.16	3.68	-10.06
CC1CCN(C(=O)C2CC3=CC=CN=C3C2)S1(=O)=O	REAL250004913340	0	35	0.0	-16.36	288.63	3.38	-12.98
CC1=CN2C(C(=O)N3CCC(C)S3(=O)=O)=CN=C2S1	REAL250004913341	0	32	0.0	-21.28	278.78	3.63	-17.65
CC1CCN(C(=O)C2=CC(C(C)(C)C)=CC=N2)S1(=O)=O	REAL250004913342	0	40	0.0	-16.11	316.70	5.13	-10.98
CC(C(=O)N1CCC(C)S1(=O)=O)C1CCOC1	REAL250004913343	0	36	0.0	-25.43	281.15	1.45	-23.98
CC1CCN(C(=O)C2COC3COCC32)S1(=O)=O	REAL250004913344	0	35	0.0	-12.65	272.04	-0.02	-12.67
CC1CCN(C(=O)C2CCC3(CC(=O)C3)CC2)S1(=O)=O	REAL250004913345	0	41	0.0	-15.49	318.16	4.50	-10.99
CC1=CC=NC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913346	0	31	0.0	-17.11	261.39	3.46	-13.65
CC1CCOC1CC(=O)N1CCC(C)S1(=O)=O	REAL250004913347	0	36	0.0	-14.75	282.46	2.59	-12.16
CC1CCN(C(=O)C2=CN=CC(C(C)(C)C)=C2)S1(=O)=O	REAL250004913348	0	40	0.0	-14.61	306.83	3.98	-10.63
COC1CC(CC(=O)N2CCC(C)S2(=O)=O)C1(C)C	REAL250004913349	0	42	0.0	-13.55	328.30	3.37	-10.18
CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1C	REAL250004913350	0	32	0.0	-20.56	268.37	2.24	-18.32
CC1CCN(C(=O)C2CCC3(CC3(F)F)C2)S1(=O)=O	REAL250004913351	0	36	0.0	-13.85	299.40	4.49	-9.36
CC1CCN(C(=O)C2CCCC3C2C3(F)F)S1(=O)=O	REAL250004913352	0	36	0.0	-12.99	286.55	4.34	-8.65
C=C1CC2(C1)CC(C(=O)N1CCC(C)S1(=O)=O)C2	REAL250004913353	0	37	0.0	-11.79	297.54	4.90	-6.89
CC1CCN(C(=O)C2=NNC(C3CCCC3)=C2)S1(=O)=O	REAL250004913354	0	39	0.0	-17.01	311.78	3.63	-13.38
CC1CCN(C(=O)C2=CC(C3CCCC3)=NN2)S1(=O)=O	REAL250004913354	1	39	0.0	-16.24	306.94	3.42	-12.82
CC1CCN(C(=O)C2CCC3C2C3(F)F)S1(=O)=O	REAL250004913355	0	33	0.0	-14.75	276.84	3.86	-10.89
CC1CCN(C(=O)CN2N=NC3=CC=CC=C32)S1(=O)=O	REAL250004913356	0	34	0.0	-20.71	295.31	2.22	-18.49
CC1=C(Cl)C=NN1CC(=O)N1CCC(C)S1(=O)=O	REAL250004913357	0	32	0.0	-16.11	290.31	2.53	-13.58
CC1CCN(C(=O)C2=C3N=NN(C)C3=CC=C2)S1(=O)=O	REAL250004913358	0	34	0.0	-26.28	289.53	1.99	-24.29
CC1CCN(C(=O)C2=CN=C3OCCCC3=C2)S1(=O)=O	REAL250004913359	0	36	0.0	-17.50	288.03	0.81	-16.69
CC1CCN(C(=O)CC23CCC(CC2)C3)S1(=O)=O	REAL250004913360	0	39	0.0	-11.90	295.08	4.76	-7.14
CC1CCN(C(=O)C2CC=CC3=CC=CC=C32)S1(=O)=O	REAL250004913361	0	37	0.0	-14.48	299.60	5.66	-8.82
CCCOCCCC(=O)N1CCC(C)S1(=O)=O	REAL250004913362	0	38	0.0	-13.42	310.20	2.79	-10.63
CC1CCN(C(=O)C2=CN3C=NN=C3C=N2)S1(=O)=O	REAL250004913363	0	30	0.0	-18.55	260.66	4.08	-14.47
CC1CCN(C(=O)C2=CC=CC3=NC=CC=C23)S1(=O)=O	REAL250004913364	0	34	0.0	-17.78	284.16	3.73	-14.05
CC1=CC2=C(OCC2)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913365	0	37	0.0	-19.88	303.55	3.97	-15.91
CC1CCN(C(=O)C2=C3SC=CC3=CN=C2)S1(=O)=O	REAL250004913366	0	31	0.0	-18.93	277.97	2.97	-15.96
CC(C)C(C)C(C)CC(=O)N1CCC(C)S1(=O)=O	REAL250004913367	0	43	0.0	-11.61	317.15	4.71	-6.90
COC1CC2(C1)CC(C(=O)N1CCC(C)S1(=O)=O)C2	REAL250004913368	0	40	0.0	-12.89	318.53	3.32	-9.57
CO[C@@H]1C[C@@]2(C(=O)N3CCC(C)S3(=O)=O)C[C@@H]12	REAL250004913369	0	34	0.0	-14.62	279.07	2.22	-12.40
CC1CCN(C(=O)C2CCC(C)(C)OC2)S1(=O)=O	REAL250004913370	0	39	0.0	-22.45	300.01	2.27	-20.18
CC1CCN(C(=O)CC2CCCNC(=O)C2)S1(=O)=O	REAL250004913371	0	39	0.0	-20.77	303.99	1.02	-19.75
CC1CCN(C(=O)C2=C3N=CN(C)C3=CC=C2)S1(=O)=O	REAL250004913372	0	35	0.0	-25.59	294.80	4.77	-20.82
CC1CCN(C(=O)CC2(C)CCCO2)S1(=O)=O	REAL250004913373	0	36	0.0	-13.27	279.07	2.92	-10.35
COC1=CC=CC(CC(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913374	0	35	0.0	-17.55	297.62	1.15	-16.40
CC1CCN(C(=O)C2C3C4CC2C(=O)C43)S1(=O)=O	REAL250004913375	0	33	0.0	-15.32	266.63	3.30	-12.02
CC1CCN(C(=O)C2=CC=CN3N=NC=C23)S1(=O)=O	REAL250004913376	0	31	0.0	-21.42	273.58	1.86	-19.56
CC1CCN(C(=O)C2CCCC3=C2N=CN3C)S1(=O)=O	REAL250004913377	0	39	0.0	-22.86	312.51	4.88	-17.98
CC1CCN(C(=O)CC2CC3(CC3)C2)S1(=O)=O	REAL250004913378	0	36	0.0	-12.19	291.88	4.64	-7.55
CC1=NN(C)C(CC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913379	0	35	0.0	-17.04	294.18	2.27	-14.77
CCC(C)CC(C)C(=O)N1CCC(C)S1(=O)=O	REAL250004913380	0	40	0.0	-11.89	306.22	4.35	-7.54
CC(C)N(C)C(=O)CCC(=O)N1CCC(C)S1(=O)=O	REAL250004913381	0	41	0.0	-18.38	327.12	2.97	-15.41
CC1CCN(C(=O)CC2=CSC(Cl)=C2)S1(=O)=O	REAL250004913382	0	29	0.0	-12.70	278.78	3.72	-8.98
CC(CC(=O)N1CCC(C)S1(=O)=O)CC(F)(F)F	REAL250004913383	0	34	0.0	-13.04	284.38	3.53	-9.51
CC1CCN(C(=O)C2CC23CC(C)(C)C3)S1(=O)=O	REAL250004913384	0	39	0.0	-13.04	307.87	4.97	-8.07
CC1CCN(C(=O)C2CCCC23CCC3)S1(=O)=O	REAL250004913385	0	39	0.0	-12.50	296.18	4.62	-7.88
CC1COC2=C(C(=O)N3CCC(C)S3(=O)=O)C=CC=C21	REAL250004913386	0	37	0.0	-19.42	302.77	3.94	-15.48
CC1CCN(C(=O)C2=CN=C3CCOCC3=C2)S1(=O)=O	REAL250004913387	0	36	0.0	-15.99	288.20	1.57	-14.42
CC1=NN=C2CC(C(=O)N3CCC(C)S3(=O)=O)CN12	REAL250004913388	0	35	0.0	-18.67	284.11	3.70	-14.97
CC1CCN(C(=O)CC23CC(C)(C2)OC3)S1(=O)=O	REAL250004913389	0	37	0.0	-14.28	294.67	2.38	-11.90
CC1CCN(C(=O)C2=CN=C3C=CC=CN23)S1(=O)=O	REAL250004913390	0	32	0.0	-23.47	264.69	3.59	-19.88
CC1CCN(C(=O)[C@@H]2C[C@@H]3CCCCC[C@H]23)S1(=O)=O	REAL250004913391	0	42	0.0	-11.82	308.75	5.11	-6.71
CC1CCN(C(=O)C2=NC=C3C=CSC3=C2)S1(=O)=O	REAL250004913392	0	31	0.0	-16.94	276.77	4.20	-12.74
CC1CCN(C(=O)CCC23CCC(CC2)C3)S1(=O)=O	REAL250004913393	0	42	0.0	-11.92	320.43	5.49	-6.43
CC1CCN(C(=O)CC23CC(C2)C(=O)NC3)S1(=O)=O	REAL250004913394	0	37	0.0	-16.26	294.46	0.66	-15.60
CC1=NC=C(C(=O)N2CCC(C)S2(=O)=O)C=C1C#N	REAL250004913395	0	32	0.0	-15.34	274.60	2.26	-13.08
CC(C(=O)N1CCC(C)S1(=O)=O)C1=CC=C(C#N)C=C1	REAL250004913396	0	36	0.0	-12.99	305.74	5.04	-7.95
CC1CCN(C(=O)C(F)C2CCOC2)S1(=O)=O	REAL250004913397	0	33	0.0	-13.97	269.14	1.25	-12.72
CCC1(C)CCC(C(=O)N2CCC(C)S2(=O)=O)O1	REAL250004913398	0	39	0.0	-14.57	298.66	4.01	-10.56
CC1CCN(C(=O)C2=CC=C3SN=CC3=C2)S1(=O)=O	REAL250004913399	0	31	0.0	-15.09	270.73	3.45	-11.64
CC1CCN(C(=O)C2CC3(CCC3)CO2)S1(=O)=O	REAL250004913400	0	37	0.0	-14.42	288.01	3.68	-10.74
CC1CCN(C(=O)CC2CCCCC2(F)F)S1(=O)=O	REAL250004913401	0	38	0.0	-13.74	301.68	4.50	-9.24
CC1CCN(C(=O)C2CC3(CC(F)C3)C2)S1(=O)=O	REAL250004913402	0	36	0.0	-14.14	291.68	4.45	-9.69
CC1CCN(C(=O)C2=CC3=CN=NN3C=C2)S1(=O)=O	REAL250004913403	0	31	0.0	-17.95	272.55	1.95	-16.00
CC1CCN(C(=O)C2CCCC3=NC=CC=C32)S1(=O)=O	REAL250004913404	0	38	0.0	-15.49	302.68	3.84	-11.65
CC1CCN(C(=O)CSC2=CN(C)N=C2)S1(=O)=O	REAL250004913405	0	33	0.0	-17.34	295.66	2.48	-14.86
CC1CCN(C(=O)CC2CC3(CCC3)CO2)S1(=O)=O	REAL250004913406	0	40	0.0	-14.52	315.48	3.95	-10.57
CC1CCN(C(=O)C2=CC=C(CCF)C=C2)S1(=O)=O	REAL250004913407	0	35	0.0	-15.92	288.87	4.85	-11.07
CC1CCN(C(=O)C2CC3=CSC=C3C2)S1(=O)=O	REAL250004913408	0	33	0.0	-12.26	277.41	4.30	-7.96
CC1=CN2C=C(C(=O)N3CCC(C)S3(=O)=O)C=CC2=N1	REAL250004913409	0	35	0.0	-17.83	299.64	4.49	-13.34
CC1=NC(C(=O)N2CCC(C)S2(=O)=O)=C2C=CNC2=N1	REAL250004913410	0	34	0.0	-20.49	286.16	3.54	-16.95
CC1CCN(C(=O)C2CCCC(C)(C)CC2)S1(=O)=O	REAL250004913411	0	44	0.0	-23.18	312.44	4.61	-18.57
CC(C)[C@H]1CC[C@@H](C(=O)N2CCC(C)S2(=O)=O)CC1	REAL250004913412	0	44	0.0	-24.08	319.79	5.02	-19.06
COC1=CN=NC(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913413	0	31	0.0	-19.22	264.76	0.50	-18.72
CC1CCN(C(=O)[C@@H]2C[C@H]2C(C)(F)F)S1(=O)=O	REAL250004913414	0	32	0.0	-15.22	275.27	3.48	-11.74
CC1CCN(C(=O)C2CNC(=O)CC2C)S1(=O)=O	REAL250004913415	0	36	0.0	-15.08	285.30	0.20	-14.88
CC1CCN(C(=O)C2(F)C(C)(C)C2(C)C)S1(=O)=O	REAL250004913416	0	38	0.0	-14.84	291.15	4.17	-10.67
CC1CCN(C(=O)CC2COC(C)(C)C2)S1(=O)=O	REAL250004913417	0	39	0.0	-13.29	307.18	2.75	-10.54
CC1CCN(C(=O)CC2CCC(=O)NC2=O)S1(=O)=O	REAL250004913418	0	35	0.0	-20.57	288.73	1.14	-19.43
CC1CCN(C(=O)C2CCCCC(=O)C2)S1(=O)=O	REAL250004913419	0	37	0.0	-21.57	292.66	3.15	-18.42
COC1(C#N)CC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913420	0	34	0.0	-13.25	286.20	1.60	-11.65
CC1CCN(C(=O)C2CCC3(CCC3)O2)S1(=O)=O	REAL250004913421	0	37	0.0	-15.07	288.89	3.87	-11.20
CC1CCN(C(=O)C2CCCC(C)CC2)S1(=O)=O	REAL250004913422	0	41	0.0	-23.42	306.77	4.49	-18.93
CC1CCN(C(=O)C2=CC=C3CCC3=C2)S1(=O)=O	REAL250004913423	0	33	0.0	-17.88	267.09	4.64	-13.24
CC1CCN(C(=O)[C@@H]2C[C@@H]2C(F)F)S1(=O)=O	REAL250004913424	0	29	0.0	-16.40	244.92	2.87	-13.53
CC(C(=O)N1CCC(C)S1(=O)=O)N1C=CC(C2CC2)=N1	REAL250004913425	0	39	0.0	-18.65	320.35	3.97	-14.68
CC1CCN(C(=O)C2=NC3=NC=CN3C=C2)S1(=O)=O	REAL250004913426	0	31	0.0	-27.11	266.50	5.69	-21.42
COC(=O)C1CCC(C(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913427	0	38	0.0	-16.83	305.91	3.70	-13.13
CC1=NNC(C(=O)N2CCC(C)S2(=O)=O)=C1Cl	REAL250004913428	0	29	0.0	-15.73	258.91	1.45	-14.28
CC1=C(Cl)C(C(=O)N2CCC(C)S2(=O)=O)=NN1	REAL250004913428	1	29	0.0	-18.35	262.53	1.51	-16.84
CC1CCN(C(=O)CCC(C)(C)C#N)S1(=O)=O	REAL250004913429	0	35	0.0	-14.93	287.75	3.28	-11.65
CC1CCN(C(=O)C2=CN(CC(F)F)N=C2)S1(=O)=O	REAL250004913430	0	32	0.0	-18.59	278.73	2.18	-16.41
CC1CCN(C(=O)CC2CCC(=O)C2)S1(=O)=O	REAL250004913431	0	34	0.0	-15.12	278.38	2.90	-12.22
CC1CCN(C(=O)C2CC(C3CCC3)C2)S1(=O)=O	REAL250004913432	0	39	0.0	-11.73	306.04	5.22	-6.51
C#CC1=CC=CC(OCC(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913433	0	35	0.0	-17.51	308.12	5.30	-12.21
CC1CCN(C(=O)C2CCCC3(CCC3)C2)S1(=O)=O	REAL250004913434	0	42	0.0	-12.06	314.43	5.38	-6.68
CC1CCN(C(=O)C2CC3CCCCCCC32)S1(=O)=O	REAL250004913435	0	45	0.0	-11.99	320.66	5.74	-6.25
CC1CCN(C(=O)C2=CC=CC3=C2COC3)S1(=O)=O	REAL250004913436	0	34	0.0	-16.29	281.31	2.72	-13.57
CC1CCN(C(=O)C2CCSC(C)C2)S1(=O)=O	REAL250004913437	0	36	0.0	-12.03	283.27	3.97	-8.06
CC1CCN(C(=O)C2=NN3CC4(CC4)CC3=C2)S1(=O)=O	REAL250004913438	0	37	0.0	-20.87	304.79	3.92	-16.95
CC1CCN(C(=O)CCC(C)(C)F)S1(=O)=O	REAL250004913439	0	34	0.0	-13.43	277.24	3.28	-10.15
CC1CCN(C(=O)CC2=CC=C3OC=NC3=C2)S1(=O)=O	REAL250004913440	0	34	0.0	-18.80	293.42	1.07	-17.73
COC1CC(CCC(=O)N2CCC(C)S2(=O)=O)C1	REAL250004913441	0	39	0.0	-13.57	315.17	2.99	-10.58
CC1=C(C(=O)N2CCC(C)S2(=O)=O)N2C=CC=CC2=N1	REAL250004913442	0	35	0.0	-21.59	299.92	4.21	-17.38
CC(C)CC1=NC=CC(C(=O)N2CCC(C)S2(=O)=O)=N1	REAL250004913443	0	39	0.0	-15.74	317.55	4.50	-11.24
CCC1=C(C)C(C(=O)N2CCC(C)S2(=O)=O)=NO1	REAL250004913444	0	34	0.0	-19.00	282.82	3.48	-15.52
CC1CCN(C(=O)CC2=C3NC=CC=C3N=C2)S1(=O)=O	REAL250004913445	0	35	0.0	-27.83	298.36	2.35	-25.48
COCC(C)(O)CC(=O)N1CCC(C)S1(=O)=O	REAL250004913446	0	36	0.0	-15.35	291.02	-0.33	-15.68
CCC1=C(C(=O)N2CCC(C)S2(=O)=O)C=CS1	REAL250004913447	0	32	0.0	-14.55	276.27	3.85	-10.70
CC1CCN(C(=O)[C@H]2C[C@H]([NH+](C)C)C2)S1(=O)=O	REAL250004913448	0	38	1.0	-38.95	293.68	3.70	-35.25
CCCCN1C=C(C(=O)N2CCC(C)S2(=O)=O)N=N1	REAL250004913449	0	37	0.0	-21.39	308.50	2.74	-18.65
COC(=O)[C@@H]1[C@H](C(=O)N2CCC(C)S2(=O)=O)C1(C)C	REAL250004913450	0	38	0.0	-16.11	308.89	3.69	-12.42
CCCC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NN1C	REAL250004913451	0	38	0.0	-19.59	311.88	3.77	-15.82
CCCC1=NN(C)C(C(=O)N2CCC(C)S2(=O)=O)=C1	REAL250004913452	0	38	0.0	-15.98	304.28	3.24	-12.74
CC1CCN(C(=O)[C@H]2CC[C@@H]([NH+](C)C)CC2)S1(=O)=O	REAL250004913453	0	44	1.0	-47.81	317.12	4.31	-43.50
CC(C)CC1=CC(C(=O)N2CCC(C)S2(=O)=O)=NO1	REAL250004913454	0	37	0.0	-17.93	304.49	4.13	-13.80
CC1=C(C2CC2)ON=C1C(=O)N1CCC(C)S1(=O)=O	REAL250004913455	0	35	0.0	-19.01	293.41	4.29	-14.72
CC1=[NH+]C=C2C=CC(C(=O)N3CCC(C)S3(=O)=O)=CN21	REAL250004913456	0	36	1.0	-36.78	303.06	5.02	-31.76
CC1=NC=C2C=CC(C(=O)N3CCC(C)S3(=O)=O)=CN21	REAL250004913456	1	35	0.0	-17.70	298.59	4.58	-13.12
CC1CCN(C(=O)C2=CN=C3COCCC3=C2)S1(=O)=O	REAL250004913457	0	36	0.0	-15.87	288.23	1.56	-14.31
CC1CCN(C(=O)C(F)C2CCOCC2)S1(=O)=O	REAL250004913458	0	36	0.0	-14.33	285.48	2.04	-12.29
CC1CCN(C(=O)C2CC(=O)NC2(C)C)S1(=O)=O	REAL250004913459	0	36	0.0	-14.51	283.46	0.15	-14.36
CC1CCN(C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)S1(=O)=O	REAL250004913460	0	34	0.0	-16.07	274.33	0.32	-15.75
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)=N1	REAL250004914461	0	30	-1.0	-50.00	274.15	-1.28	-51.28
CCCCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914462	0	35	-1.0	-52.63	314.60	-0.06	-52.69
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=NO1	REAL250004914463	0	28	-1.0	-56.18	274.87	-2.40	-58.58
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914464	0	28	-1.0	-50.23	275.64	-2.40	-52.63
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914465	0	32	-1.0	-47.98	290.24	-0.98	-48.96
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914466	0	33	-1.0	-47.58	296.09	-2.71	-50.29
COC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=NC=N1	REAL250004914467	0	28	-1.0	-50.10	279.50	-4.82	-54.92
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004914468	0	28	-1.0	-53.68	279.34	-6.59	-60.27
CN1N=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F)=N1	REAL250004914469	0	31	-1.0	-46.13	281.87	-1.51	-47.64
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)N2C)=N1	REAL250004914470	0	30	-1.0	-49.93	278.48	-3.59	-53.52
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)=N1	REAL250004914471	0	23	-1.0	-47.66	245.19	-3.16	-50.82
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCCC2F)=N1	REAL250004914472	0	32	-1.0	-52.00	285.44	-0.76	-52.76
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C(C)=C1	REAL250004914473	0	31	-1.0	-56.47	289.66	-1.77	-58.24
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)=N1	REAL250004914474	0	30	-1.0	-50.14	273.85	-1.28	-51.42
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)COC1	REAL250004914475	0	33	-1.0	-50.80	288.84	-3.07	-53.87
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=C1C	REAL250004914476	0	31	-1.0	-57.49	290.91	-1.88	-59.37
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=N1	REAL250004914477	0	30	-1.0	-52.12	295.06	-2.08	-54.20
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)N=N1	REAL250004914478	0	28	-1.0	-61.18	274.75	-4.04	-65.22
C[C@@H](C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)N1C=NN=N1	REAL250004914479	0	27	-1.0	-41.96	264.99	-3.94	-45.90
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914480	0	29	-1.0	-50.58	278.31	-5.26	-55.84
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)=N1	REAL250004914481	0	31	-1.0	-50.77	280.73	-2.73	-53.50
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)=N1	REAL250004914482	0	35	-1.0	-48.92	311.83	-0.10	-49.02
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C2CC2)=N1	REAL250004914483	0	36	-1.0	-52.38	310.17	0.32	-52.06
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914484	0	33	-1.0	-51.64	296.26	-2.66	-54.30
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)=N1	REAL250004914485	0	33	-1.0	-50.52	283.25	-0.56	-51.08
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC3CC3CC2)=N1	REAL250004914486	0	36	-1.0	-50.13	295.19	-0.07	-50.20
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCC=CCC2)=N1	REAL250004914487	0	36	-1.0	-48.98	304.66	0.11	-48.87
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)=N1	REAL250004914488	0	31	-1.0	-51.22	279.26	-2.68	-53.90
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CCCC(C)(C)C2)=N1	REAL250004914489	0	36	-1.0	-52.98	308.02	-0.01	-52.99
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN=C2)=N1	REAL250004914490	0	29	-1.0	-51.71	283.52	-1.84	-53.55
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)O2)=N1	REAL250004914491	0	30	-1.0	-54.24	292.16	-0.87	-55.11
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)=N1	REAL250004914492	0	32	-1.0	-48.83	288.16	-0.88	-49.71
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC2F)=N1	REAL250004914493	0	26	-1.0	-53.89	251.22	-2.25	-56.14
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)=N1	REAL250004914494	0	34	-1.0	-52.58	293.81	0.04	-52.54
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914495	0	36	-1.0	-50.85	306.82	-0.02	-50.87
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=CC2=O)=N1	REAL250004914496	0	29	-1.0	-72.67	281.20	-1.67	-74.34
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)=N1	REAL250004914497	0	30	-1.0	-51.96	288.65	-0.08	-52.04
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)=N1	REAL250004914498	0	36	-1.0	-50.78	299.16	0.03	-50.75
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914499	0	28	-1.0	-49.78	275.52	-2.60	-52.38
COC1(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914500	0	30	-1.0	-51.89	280.90	-2.58	-54.47
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCC3CC3C2)=N1	REAL250004914501	0	36	-1.0	-49.28	306.25	0.31	-48.97
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914502	0	25	-1.0	-47.61	264.08	-3.06	-50.67
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=N1	REAL250004914503	0	26	-1.0	-52.73	257.24	-1.98	-54.71
CN1N=NC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=N1	REAL250004914504	0	28	-1.0	-44.93	264.13	-2.29	-47.22
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)=N1	REAL250004914505	0	28	-1.0	-51.86	264.77	-2.31	-54.17
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)=N1	REAL250004914506	0	29	-1.0	-51.69	273.13	-1.42	-53.11
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914507	0	32	-1.0	-48.71	296.15	-0.79	-49.50
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=N1	REAL250004914508	0	24	-1.0	-45.63	250.23	-2.37	-48.00
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914509	0	32	-1.0	-50.82	296.73	-3.29	-54.11
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])=N1	REAL250004914510	0	27	-1.0	-50.60	269.30	-2.40	-53.00
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=N1	REAL250004914511	0	24	-1.0	-57.51	246.19	-2.49	-60.00
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914512	0	29	-1.0	-48.31	274.62	-1.58	-49.89
CCC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C(C)C	REAL250004914513	0	34	-1.0	-48.69	289.58	-0.47	-49.16
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=COC3=C2COC3)=N1	REAL250004914514	0	28	-1.0	-52.15	275.15	-3.83	-55.98
CN1N=NC(S(=O)(=O)[N-]C(=O)CN2C=C(C#N)C=N2)=N1	REAL250004914515	0	27	-1.0	-52.14	280.19	-2.70	-54.84
CC(=CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C(C)C	REAL250004914516	0	32	-1.0	-50.73	286.26	-1.03	-51.76
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)=N1	REAL250004914517	0	28	-1.0	-47.92	275.09	-2.39	-50.31
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)=N1	REAL250004914518	0	31	-1.0	-54.50	273.24	-1.46	-55.96
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=C(C)O1	REAL250004914519	0	32	-1.0	-53.24	300.47	-0.87	-54.11
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C(C)O1	REAL250004914520	0	32	-1.0	-52.46	300.47	-0.87	-53.33
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914521	0	30	-1.0	-46.23	279.60	-3.50	-49.73
CC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)=C1CC1	REAL250004914522	0	27	-1.0	-52.62	263.59	-1.25	-53.87
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)OC=N1	REAL250004914523	0	28	-1.0	-51.05	272.92	-5.24	-56.29
CC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)N=CS1	REAL250004914524	0	25	-1.0	-55.82	259.09	-3.58	-59.40
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)=N1	REAL250004914525	0	35	-1.0	-51.72	299.60	-0.81	-52.53
CSC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C(C)C	REAL250004914526	0	32	-1.0	-47.86	297.77	-1.18	-49.04
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=N1	REAL250004914527	0	26	-1.0	-47.79	252.04	-2.20	-49.99
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=CC(C)=N1	REAL250004914528	0	31	-1.0	-50.06	294.71	-1.74	-51.80
CCC(F)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914529	0	25	-1.0	-47.39	246.67	-2.77	-50.16
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250004914530	0	32	-1.0	-51.29	279.42	-1.31	-52.60
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914531	0	30	-1.0	-58.33	283.45	-1.95	-60.28
C#CC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCCC1	REAL250004914532	0	31	-1.0	-51.78	286.89	-0.77	-52.55
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)=N1	REAL250004914533	0	30	-1.0	-48.23	280.47	-1.67	-49.90
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(N3C=CN=N3)CC2)=N1	REAL250004914534	0	29	-1.0	-46.54	281.33	-3.00	-49.54
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)CC3)=N1	REAL250004914535	0	36	-1.0	-52.41	301.31	-0.25	-52.66
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914536	0	35	-1.0	-50.08	306.90	-1.95	-52.03
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)=N1	REAL250004914537	0	29	-1.0	-50.55	278.97	-3.08	-53.63
CC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCO1	REAL250004914538	0	28	-1.0	-50.98	263.36	-2.90	-53.88
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004914539	0	32	-1.0	-59.96	303.00	-1.92	-61.88
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914540	0	30	-1.0	-53.65	281.36	-0.36	-54.01
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=N1	REAL250004914541	0	26	-1.0	-50.26	256.38	-6.74	-57.00
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914542	0	30	-1.0	-49.96	281.56	-5.08	-55.04
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CC23CCC3)=N1	REAL250004914543	0	31	-1.0	-49.30	296.32	-0.62	-49.92
CN1N=NC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)=N1	REAL250004914544	0	24	-1.0	-50.01	249.03	-4.41	-54.42
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(C)C)=N1	REAL250004914545	0	36	-1.0	-51.47	307.21	0.01	-51.46
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914546	0	32	-1.0	-48.67	291.73	-0.83	-49.50
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914547	0	29	-1.0	-56.21	278.97	-2.42	-58.63
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914548	0	31	-1.0	-50.86	297.21	-1.84	-52.70
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)=N1	REAL250004914549	0	31	-1.0	-54.43	283.40	-2.06	-56.49
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914550	0	37	-1.0	-49.07	310.75	-0.26	-49.33
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CC3)=N1	REAL250004914551	0	27	-1.0	-49.79	274.66	-1.17	-50.96
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914552	0	29	-1.0	-50.53	280.87	-3.71	-54.24
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=N1	REAL250004914553	0	27	-1.0	-50.94	264.26	-1.38	-52.32
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)=N1	REAL250004914554	0	28	-1.0	-51.22	269.85	-6.15	-57.37
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004914555	0	32	-1.0	-51.91	301.42	-2.51	-54.42
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)C(F)=C2)=N1	REAL250004914556	0	26	-1.0	-51.95	266.66	-3.59	-55.54
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(F)F)=N1	REAL250004914557	0	29	-1.0	-48.91	275.77	-1.49	-50.40
CN1N=NC(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)=N1	REAL250004914558	0	29	-1.0	-47.74	278.57	-1.21	-48.95
CN1N=NC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)=N1	REAL250004914559	0	25	-1.0	-48.16	251.13	-6.98	-55.14
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)=N1	REAL250004914560	0	25	-1.0	-48.10	251.09	-6.97	-55.07
CCC(CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1CC1	REAL250004914561	0	35	-1.0	-49.11	306.48	-0.08	-49.19
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914562	0	30	-1.0	-51.98	280.06	-0.67	-52.65
CN1N=NC(S(=O)(=O)[N-]C(=O)CCOC2CC2)=N1	REAL250004914563	0	30	-1.0	-47.08	284.59	-2.76	-49.84
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=N2)=N1	REAL250004914564	0	28	-1.0	-51.36	281.00	-1.79	-53.15
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)=N1	REAL250004914565	0	28	-1.0	-47.97	276.73	-5.40	-53.37
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)=N1	REAL250004914566	0	29	-1.0	-47.97	268.52	-1.72	-49.69
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250004914567	0	35	-1.0	-52.02	301.66	-0.54	-52.56
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C(C)=CO1	REAL250004914568	0	32	-1.0	-55.22	304.10	-1.09	-56.31
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CCCC2CCC3)=N1	REAL250004914569	0	36	-1.0	-53.12	302.89	-0.17	-53.29
CCSC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914570	0	29	-1.0	-50.83	281.78	-1.69	-52.52
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2COCCO2)=N1	REAL250004914571	0	31	-1.0	-52.90	283.70	-3.60	-56.50
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250004914572	0	35	-1.0	-50.57	302.94	-0.55	-51.12
CC(CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C(F)F	REAL250004914573	0	28	-1.0	-47.83	268.33	-1.98	-49.81
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C(C)C=N1	REAL250004914574	0	31	-1.0	-49.21	289.31	-1.69	-50.90
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=NC(C)=N1	REAL250004914575	0	30	-1.0	-52.27	290.69	-2.72	-54.99
CC1=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=NS1	REAL250004914576	0	25	-1.0	-46.58	259.47	-2.77	-49.35
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC=N2)=N1	REAL250004914577	0	28	-1.0	-52.46	280.87	-3.44	-55.90
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914578	0	29	-1.0	-51.19	286.13	-2.92	-54.11
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=NN(CC#N)C=C2)=N1	REAL250004914579	0	27	-1.0	-67.13	280.90	-2.94	-70.07
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004914580	0	28	-1.0	-62.51	276.49	-2.06	-64.57
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC#N)=N1	REAL250004914581	0	27	-1.0	-48.28	276.45	-2.44	-50.72
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914582	0	31	-1.0	-47.53	283.61	-1.52	-49.05
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914583	0	26	-1.0	-46.99	270.03	-1.72	-48.71
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914584	0	35	-1.0	-49.73	302.84	-0.31	-50.04
CN1N=NC(S(=O)(=O)[N-]C(=O)CCCC2CCC2)=N1	REAL250004914585	0	35	-1.0	-48.84	309.93	0.05	-48.79
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)=N1	REAL250004914586	0	35	0.0	-46.44	293.59	-1.05	-47.49
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)=N1	REAL250004914586	1	35	0.0	-56.74	299.83	-1.25	-57.99
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914587	0	32	-1.0	-46.13	297.42	-0.51	-46.64
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914588	0	35	-1.0	-47.49	301.05	-0.59	-48.08
CCC(CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)OC	REAL250004914589	0	32	-1.0	-50.12	287.29	-2.30	-52.42
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC3CCC(C3)C2)=N1	REAL250004914590	0	36	-1.0	-46.30	280.54	-0.16	-46.46
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)=N1	REAL250004914591	0	31	-1.0	-44.57	284.26	-2.10	-46.67
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914592	0	32	-1.0	-51.04	291.06	-0.80	-51.84
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250004914593	0	31	-1.0	-57.35	289.82	-1.80	-59.15
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)=N1	REAL250004914594	0	31	-1.0	-48.84	284.91	-3.17	-52.01
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=N1	REAL250004914595	0	28	-1.0	-53.56	262.85	-3.64	-57.20
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=N1	REAL250004914596	0	30	-1.0	-49.56	272.71	-1.16	-50.72
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=N1	REAL250004914597	0	28	-1.0	-49.71	269.35	-2.43	-52.14
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCCC1	REAL250004914598	0	34	-1.0	-52.48	303.17	0.47	-52.01
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(N3C=NC=N3)CC2)=N1	REAL250004914599	0	29	-1.0	-46.98	282.39	-0.50	-47.48
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250004914600	0	35	-1.0	-50.43	307.24	-0.33	-50.76
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=NNC1=O	REAL250004914601	0	28	-1.0	-46.12	276.84	-5.14	-51.26
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)=N1	REAL250004914602	0	27	-1.0	-48.52	268.35	-2.58	-51.10
CN1N=NC(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)=N1	REAL250004914603	0	29	-1.0	-43.35	276.16	-2.18	-45.53
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)=N1	REAL250004914604	0	30	-1.0	-51.96	288.65	-0.08	-52.04
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)=N1	REAL250004914605	0	31	-1.0	-53.14	284.79	-3.11	-56.25
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)=N1	REAL250004914606	0	29	-1.0	-47.36	272.87	-1.60	-48.96
CCSCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914607	0	26	-1.0	-49.70	263.23	-2.25	-51.95
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN=CN(C)C2=O)=N1	REAL250004914608	0	28	-1.0	-66.73	274.49	-2.35	-69.08
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250004914609	0	30	-1.0	-53.17	276.04	-2.19	-55.36
CN1N=NC(S(=O)(=O)[N-]C(=O)C23COC(C=CC2)C3)=N1	REAL250004914610	0	32	-1.0	-48.88	285.19	-2.62	-51.50
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914611	0	28	-1.0	-54.16	283.59	0.01	-54.15
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)=N1	REAL250004914612	0	31	-1.0	-54.41	279.02	-3.08	-57.49
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)=N1	REAL250004914613	0	30	-1.0	-49.96	284.15	-0.84	-50.80
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)=N1	REAL250004914614	0	30	-1.0	-48.43	284.60	-1.37	-49.80
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)=N1	REAL250004914615	0	33	-1.0	-49.66	290.57	-0.39	-50.05
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250004914616	0	33	-1.0	-49.66	293.63	-0.52	-50.18
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C(C)C	REAL250004914617	0	37	-1.0	-49.26	307.06	-0.56	-49.82
CN1N=NC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=N1	REAL250004914618	0	30	-1.0	-50.32	272.47	-0.87	-51.19
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCOC1	REAL250004914619	0	32	-1.0	-49.51	294.40	-2.21	-51.72
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)=N1	REAL250004914620	0	31	-1.0	-52.47	288.87	-2.71	-55.18
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914621	0	30	-1.0	-50.98	288.55	-0.76	-51.74
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=N1	REAL250004914622	0	30	-1.0	-49.60	274.74	-1.05	-50.65
CN1N=NC(S(=O)(=O)[N-]C(=O)CCCCCF)=N1	REAL250004914623	0	31	-1.0	-49.64	289.79	-1.11	-50.75
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)=N1	REAL250004914624	0	26	-1.0	-48.63	257.79	-3.93	-52.56
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914625	0	27	-1.0	-51.43	269.57	-4.16	-55.59
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)=N1	REAL250004914626	0	28	-1.0	-50.90	273.09	-4.27	-55.17
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)=N1	REAL250004914627	0	27	-1.0	-53.64	264.26	-1.51	-55.15
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)=N1	REAL250004914628	0	24	-1.0	-52.48	254.24	-3.82	-56.30
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)N=N1	REAL250004914629	0	27	-1.0	-51.25	271.01	-4.55	-55.80
CCN1N=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=C1C	REAL250004914630	0	32	-1.0	-60.63	302.15	-2.16	-62.79
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)=N1	REAL250004914631	0	33	-1.0	-49.59	292.23	-0.18	-49.77
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914632	0	33	-1.0	-54.17	302.85	0.39	-53.78
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CCCOC2)=N1	REAL250004914633	0	28	-1.0	-50.92	263.39	-3.37	-54.29
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)C2)=N1	REAL250004914634	0	36	-1.0	-49.93	315.48	0.34	-49.59
C=CC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCC1	REAL250004914635	0	30	-1.0	-51.79	273.74	-0.99	-52.78
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)=N1	REAL250004914636	0	31	-1.0	-49.13	278.77	-3.18	-52.31
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=NN(C)N=N3)C[C@H]12	REAL250004914637	0	30	-1.0	-52.04	277.33	-0.99	-53.03
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=C2)=N1	REAL250004914638	0	29	-1.0	-50.00	283.68	-1.82	-51.82
CN1N=NC(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)=N1	REAL250004914639	0	24	-1.0	-48.95	247.30	-3.13	-52.08
CC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1CCOC1	REAL250004914640	0	33	-1.0	-50.06	292.04	-2.92	-52.98
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=N1	REAL250004914641	0	30	-1.0	-51.50	267.90	-1.12	-52.62
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914642	0	28	-1.0	-56.95	273.67	-2.41	-59.36
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914643	0	33	-1.0	-54.28	289.16	-2.14	-56.42
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=NN1C	REAL250004914644	0	29	-1.0	-60.41	279.52	-3.05	-63.46
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C2	REAL250004914645	0	34	-1.0	-49.82	307.77	0.09	-49.73
CN1N=NC(S(=O)(=O)[N-]C(=O)CC23CCC(CC2)C3)=N1	REAL250004914646	0	36	-1.0	-50.60	302.15	0.00	-50.60
CCCOCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914647	0	35	-1.0	-49.98	317.22	-1.97	-51.95
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NN(C)N=N3)C[C@@H]12	REAL250004914648	0	31	-1.0	-55.79	291.06	-2.62	-58.41
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CO2)=N1	REAL250004914649	0	30	-1.0	-55.98	286.43	-1.14	-57.12
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)=N1	REAL250004914650	0	33	-1.0	-50.42	285.94	-1.82	-52.24
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C3C4CC2C(=O)C43)=N1	REAL250004914651	0	30	-1.0	-59.35	280.27	-1.50	-60.85
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)=N1	REAL250004914652	0	33	-1.0	-49.66	298.90	-0.12	-49.78
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914653	0	32	-1.0	-51.51	300.91	-2.49	-54.00
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914654	0	37	-1.0	-50.19	314.01	-0.28	-50.47
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC23CC(C)(C)C3)=N1	REAL250004914655	0	36	-1.0	-51.83	317.12	0.25	-51.58
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCC23CCC3)=N1	REAL250004914656	0	36	-1.0	-52.88	306.41	-0.08	-52.96
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=N1	REAL250004914657	0	23	-1.0	-48.79	240.72	-2.59	-51.38
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=N1	REAL250004914658	0	23	-1.0	-48.73	240.71	-2.59	-51.32
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NN(C)N=N3)C[C@@H]12	REAL250004914659	0	30	-1.0	-52.53	278.67	-0.95	-53.48
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)=N1	REAL250004914660	0	26	-1.0	-55.32	257.04	-2.30	-57.62
CN1N=NC(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)=N1	REAL250004914661	0	29	-1.0	-48.49	271.72	-1.51	-50.00
CN1N=NC(S(=O)(=O)[N-]C(=O)C(F)C2CCOC2)=N1	REAL250004914662	0	30	-1.0	-47.35	277.07	-3.47	-50.82
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=N1	REAL250004914663	0	28	-1.0	-49.15	262.95	-3.77	-52.92
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250004914664	0	28	-1.0	-53.67	276.98	-4.89	-58.56
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)[C@H]1C	REAL250004914665	0	29	-1.0	-50.07	261.94	-1.66	-51.73
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)(F)F)=N1	REAL250004914666	0	29	-1.0	-49.47	282.70	-1.25	-50.72
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914667	0	30	-1.0	-51.71	270.93	-3.63	-55.34
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=C3CCC3=C2)=N1	REAL250004914668	0	30	-1.0	-55.17	283.86	0.18	-54.99
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)=N1	REAL250004914669	0	26	-1.0	-49.07	256.23	-1.81	-50.88
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)=N1	REAL250004914670	0	26	-1.0	-44.17	267.55	-3.05	-47.22
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)=N1	REAL250004914671	0	32	-1.0	-50.25	294.73	-1.51	-51.76
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)=N1	REAL250004914672	0	31	-1.0	-52.53	285.01	-1.84	-54.37
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC(C3CCC3)C2)=N1	REAL250004914673	0	36	-1.0	-51.47	313.72	0.37	-51.10
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)=N1	REAL250004914674	0	33	-1.0	-51.21	288.93	-0.73	-51.94
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)=N1	REAL250004914675	0	33	-1.0	-52.59	291.34	-0.31	-52.90
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)=N1	REAL250004914676	0	31	-1.0	-48.74	284.20	-1.48	-50.22
CN1N=NC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)=N1	REAL250004914677	0	25	-1.0	-54.07	253.67	-1.71	-55.78
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914678	0	33	-1.0	-46.74	295.76	-4.64	-51.38
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)=N1	REAL250004914679	0	35	0.0	-58.48	304.03	-1.12	-59.60
CN1N=NC(S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F)=N1	REAL250004914680	0	31	-1.0	-49.66	282.35	-1.73	-51.39
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CC3CC3C2)=N1	REAL250004914681	0	31	-1.0	-47.49	286.01	-1.18	-48.67
C#CCOCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914682	0	25	-1.0	-52.70	259.06	-2.69	-55.39
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250004914683	0	25	-1.0	-52.29	252.08	-1.63	-53.92
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=N1	REAL250004914684	0	24	-1.0	-48.61	243.16	-7.21	-55.82
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=COC(Cl)=C2)=N1	REAL250004914685	0	23	-1.0	-47.50	256.13	-2.67	-50.17
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)=N1	REAL250004914686	0	31	-1.0	-52.23	276.27	-0.64	-52.87
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=N1	REAL250004914687	0	30	-1.0	-50.94	280.70	-0.86	-51.80
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=CN1C	REAL250004914688	0	30	-1.0	-59.31	284.69	-1.20	-60.51
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250004914689	0	25	-1.0	-50.53	255.46	-5.84	-56.37
O=C([N-]S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1)C1CC1	REAL250004914690	0	27	-1.0	-42.88	269.33	0.80	-42.08
CC(=O)[N-]S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004914691	0	23	-1.0	-40.79	238.73	-0.77	-41.56
CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004914692	0	29	-1.0	-41.53	279.59	0.71	-40.82
CCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004914693	0	29	-1.0	-41.31	280.54	0.81	-40.50
CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004914694	0	26	-1.0	-40.99	259.04	0.05	-40.94
O=C([N-]S(=O)(=O)CCCCC(F)(F)F)C1=CC=CO1	REAL250004914695	0	30	-1.0	-51.94	291.01	2.10	-49.84
O=C([N-]S(=O)(=O)CCCCC(F)(F)F)C1CC1	REAL250004914696	0	30	-1.0	-48.90	281.48	2.58	-46.32
CC(C)CC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914697	0	35	-1.0	-46.93	309.19	3.13	-43.80
O=C([N-]S(=O)(=O)CCCCC(F)(F)F)C1=COC=C1	REAL250004914698	0	30	-1.0	-52.74	291.33	2.09	-50.65
O=C([N-]S(=O)(=O)CCCCC(F)(F)F)C1CCC1	REAL250004914699	0	33	-1.0	-49.14	297.15	3.06	-46.08
CCOCC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914700	0	33	-1.0	-50.34	305.54	2.01	-48.33
CC(C)=CC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914701	0	33	-1.0	-49.37	300.45	3.05	-46.32
CC1CC1C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914702	0	33	-1.0	-49.54	302.85	3.25	-46.29
CSCC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914703	0	30	-1.0	-48.55	294.02	2.22	-46.33
CCC(C)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914704	0	35	-1.0	-48.07	309.63	3.09	-44.98
CC(C)(C)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914705	0	35	-1.0	-48.27	311.39	3.00	-45.27
CC(C)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914706	0	32	-1.0	-47.47	291.49	2.47	-45.00
CCCCC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914707	0	35	-1.0	-47.39	313.96	3.34	-44.05
CCCC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914708	0	32	-1.0	-47.31	292.46	2.56	-44.75
O=C(CC1CC1)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914709	0	33	-1.0	-47.88	301.90	3.33	-44.55
COC(C)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914710	0	33	-1.0	-50.58	303.90	1.77	-48.81
COC(C)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914711	0	33	-1.0	-50.58	303.90	1.77	-48.81
C=CCCC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914712	0	33	-1.0	-47.04	305.27	3.12	-43.92
O=C([N-]S(=O)(=O)CCCCC(F)(F)F)C1CC=CC1	REAL250004914713	0	34	-1.0	-48.33	306.50	3.57	-44.76
CCC=CC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914714	0	33	-1.0	-49.74	305.63	3.17	-46.57
O=C([N-]S(=O)(=O)CCCCC(F)(F)F)C1=CCCC1	REAL250004914715	0	34	-1.0	-51.54	309.01	3.70	-47.84
O=C(C=C1CCC1)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914716	0	34	-1.0	-51.16	310.13	3.77	-47.39
CC=C(C)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914717	0	33	-1.0	-50.91	301.39	3.17	-47.74
CC1(C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F)CC1	REAL250004914718	0	33	-1.0	-49.53	301.18	3.26	-46.27
C#CCCCC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914719	0	34	-1.0	-49.01	319.74	3.86	-45.15
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914720	0	33	-1.0	-49.54	302.85	3.25	-46.29
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914721	0	33	-1.0	-49.53	302.86	3.25	-46.28
CCC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914722	0	29	-1.0	-46.87	270.96	1.79	-45.08
O=C([N-]S(=O)(=O)CCCCC(F)(F)F)C1CC12CC2	REAL250004914723	0	34	-1.0	-49.91	313.92	4.05	-45.86
O=C([N-]S(=O)(=O)CCCCC(F)(F)F)C1(F)CC1	REAL250004914724	0	30	-1.0	-46.96	288.14	2.64	-44.32
CC(CF)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914725	0	32	-1.0	-43.03	297.49	2.57	-40.46
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914726	0	31	-1.0	-43.97	302.47	3.00	-40.97
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250004914727	0	31	-1.0	-55.98	298.45	2.84	-53.14
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CN1CCC(C(=O)N2CCC3(CC3)S2(=O)=O)CC1=O	REAL250004914849	0	37	0.0	-26.70	302.79	2.22	-24.48
CN1C=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=CC1=O	REAL250004914850	0	33	0.0	-17.14	288.23	2.79	-14.35
CCC1=NNC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004914851	0	33	0.0	-15.86	277.47	2.34	-13.52
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CC(F)(F)CCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004914854	0	32	0.0	-13.40	277.81	3.54	-9.86
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CC(C)OCCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004914857	0	36	0.0	-12.50	299.50	2.65	-9.85
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CC(C)(C)C1=NNC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004914865	1	39	0.0	-15.65	316.26	3.50	-12.15
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CC(C)(C)CCCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004914989	0	41	0.0	-11.23	321.93	5.10	-6.13
CCC(CC(=O)N1CCC2(CC2)S1(=O)=O)C(C)C	REAL250004914990	0	41	0.0	-11.08	310.35	4.84	-6.24
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CC1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=CC=C1F	REAL250004914992	0	33	0.0	-13.34	278.64	4.62	-8.72
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CC1=NN(C)C=C1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004914998	0	33	0.0	-15.74	274.11	2.32	-13.42
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CC(CC1=CC=CC=C1)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915000	0	39	0.0	-12.53	320.38	6.08	-6.45
CCN1C=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=N1	REAL250004915001	0	33	0.0	-15.26	277.61	2.59	-12.67
COC1=NC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=N1	REAL250004915002	0	32	0.0	-15.50	273.07	-1.42	-16.92
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CC(C(=O)N1CCC2(CC2)S1(=O)=O)C1=CC=CC=C1F	REAL250004915007	0	36	0.0	-21.16	302.85	5.76	-15.40
CCNC(=O)CCCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915008	0	39	0.0	-19.03	326.30	1.81	-17.22
COC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C(C)=C1	REAL250004915009	0	37	0.0	-14.92	304.37	4.01	-10.91
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CC1CCCC(C(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004915011	0	39	0.0	-10.88	293.88	4.94	-5.94
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CCC(CC1CCCC1)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915020	0	45	0.0	-10.92	337.66	6.22	-4.70
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CC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)N=NN1C	REAL250004915025	0	32	0.0	-20.67	271.62	1.70	-18.97
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CC(C)(C)CCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915027	0	38	0.0	-11.24	300.43	4.34	-6.90
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CC(C(=O)N1CCC2(CC2)S1(=O)=O)C1=CSC=C1	REAL250004915030	0	33	0.0	-11.47	290.98	4.32	-7.15
CCOC1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=CC=N1	REAL250004915031	0	36	0.0	-14.16	300.93	1.60	-12.56
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CC1CCC(C(=O)N2CCC3(CC3)S2(=O)=O)CC1	REAL250004915037	0	39	0.0	-11.19	296.41	4.89	-6.30
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CC1CCC(CCC(=O)N2CCC3(CC3)S2(=O)=O)O1	REAL250004915042	0	40	0.0	-13.05	321.48	3.82	-9.23
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CCCCCCC(C)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915044	0	44	0.0	-11.49	347.13	6.23	-5.26
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CC1=CC=C(C(C)C(=O)N2CCC3(CC3)S2(=O)=O)O1	REAL250004915046	0	36	0.0	-15.07	304.77	4.98	-10.09
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CN1N=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=C1C1CC1	REAL250004915048	0	37	0.0	-19.65	311.01	4.45	-15.20
CCCCCC(C)CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915049	0	44	0.0	-10.47	343.25	6.30	-4.17
CC(C(=O)N1CCC2(CC2)S1(=O)=O)C1CCCC1	REAL250004915050	0	39	0.0	-10.59	296.87	5.04	-5.55
CC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C(F)=C1	REAL250004915051	0	33	0.0	-16.68	285.04	4.84	-11.84
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NC(=O)CN1C=C(C(=O)N2CCC3(CC3)S2(=O)=O)N=N1	REAL250004915056	0	33	0.0	-33.05	293.05	-1.92	-34.97
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CC(C(=O)N1CCC2(CC2)S1(=O)=O)C1=CN(C)N=C1	REAL250004915061	0	36	0.0	-14.35	305.15	3.15	-11.20
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CC1(C)C(C(=O)N2CCC3(CC3)S2(=O)=O)C1(C)C	REAL250004915065	0	39	0.0	-11.74	302.54	4.86	-6.88
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CC(C)C1=NN(C)C(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004915068	0	39	0.0	-15.44	313.66	3.69	-11.75
CC(C)C1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=NN1C	REAL250004915069	0	39	0.0	-19.39	320.16	4.19	-15.20
COC1=CSC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004915070	0	31	0.0	-13.85	273.29	2.76	-11.09
CC(C)CCCCCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915071	0	44	0.0	-11.18	348.76	6.27	-4.91
CC1=CC=C(CCC(=O)N2CCC3(CC3)S2(=O)=O)O1	REAL250004915072	0	36	0.0	-13.54	306.38	4.67	-8.87
COC1=CC=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=N1	REAL250004915073	0	33	0.0	-16.22	273.08	2.80	-13.42
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CN1C=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004915077	0	31	0.0	-18.15	260.63	3.69	-14.46
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COC1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=CC=C1F	REAL250004915079	0	34	0.0	-14.88	284.51	3.54	-11.34
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COCC(C)CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915081	0	36	0.0	-11.87	293.46	2.43	-9.44
CC(C)N1N=CC=C1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915082	0	36	0.0	-15.04	292.70	3.40	-11.64
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CC1(C)CCC(C(=O)N2CCC3(CC3)S2(=O)=O)CC1	REAL250004915084	0	42	0.0	-21.72	318.71	5.77	-15.95
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CC1=NOC(CCC(=O)N2CCC3(CC3)S2(=O)=O)=N1	REAL250004915086	0	34	0.0	-13.96	295.28	1.33	-12.63
COC(=O)C1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)O1	REAL250004915087	0	33	0.0	-17.38	296.37	4.16	-13.22
CCC1(C)CC1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915088	0	36	0.0	-11.67	285.61	4.55	-7.12
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CC(C)C1=CC=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=N1	REAL250004915090	0	38	0.0	-17.46	311.69	5.28	-12.18
CCC(CC)CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915091	0	38	0.0	-10.70	292.89	4.49	-6.21
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CCC(=CC(=O)N1CCC2(CC2)S1(=O)=O)CC	REAL250004915093	0	36	0.0	-12.86	293.29	4.62	-8.24
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CC1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=CC=C1Cl	REAL250004915095	0	33	0.0	-13.36	287.35	5.02	-8.34
CC1CCC(CC(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004915096	0	39	0.0	-10.68	306.05	5.19	-5.49
CC1CCC(=CC(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004915097	0	37	0.0	-13.20	299.83	5.07	-8.13
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CCOC(CC(=O)N1CCC2(CC2)S1(=O)=O)C(C)C	REAL250004915101	0	42	0.0	-11.85	331.21	4.72	-7.13
O=C(CN1C=C(C2CC2)N=N1)N1CCC2(CC2)S1(=O)=O	REAL250004915102	0	36	0.0	-19.13	308.25	3.11	-16.02
CC1=C(C)OC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004915103	0	33	0.0	-17.26	280.92	4.76	-12.50
COC(=O)CC(C)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915104	0	35	0.0	-14.59	294.30	3.12	-11.47
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CCC1CCC(C(=O)N2CCC3(CC3)S2(=O)=O)O1	REAL250004915107	0	37	0.0	-13.84	295.03	4.19	-9.65
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CCN1N=CC=C1C=CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915109	0	37	0.0	-15.44	317.64	3.83	-11.61
CC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)N=C1	REAL250004915110	0	32	0.0	-16.19	273.33	4.02	-12.17
CC1=CC=C(CC(=O)N2CCC3(CC3)S2(=O)=O)O1	REAL250004915111	0	33	0.0	-14.65	284.98	3.90	-10.75
CCCC(C(=O)N1CCC2(CC2)S1(=O)=O)C(C)C	REAL250004915112	0	41	0.0	-11.62	311.59	4.86	-6.76
CC1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=CC(C)=C1F	REAL250004915113	0	36	0.0	-13.73	298.91	5.25	-8.48
CC(C)N1C=CC=C1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915114	0	37	0.0	-17.13	296.25	4.90	-12.23
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COC1=NC=CC=C1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915116	0	33	0.0	-17.83	283.89	0.91	-16.92
CCOC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=N1	REAL250004915117	0	36	0.0	-16.09	300.88	1.50	-14.59
CC(C)[C@H]1CC[C@H](C(=O)N2CCC3(CC3)S2(=O)=O)CC1	REAL250004915118	0	45	0.0	-23.24	341.81	5.91	-17.33
CN(CC(=O)N1CCC2(CC2)S1(=O)=O)C(=O)C1CC1	REAL250004915119	0	37	0.0	-18.30	310.89	3.51	-14.79
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CC(C(=O)N1CCC2(CC2)S1(=O)=O)C1CCOCC1	REAL250004915123	0	40	0.0	-12.76	312.39	3.07	-9.69
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CCC(SC)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915129	0	33	0.0	-12.91	275.47	3.57	-9.34
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CC(C)C1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=N1	REAL250004915134	0	38	0.0	-14.39	306.79	3.98	-10.41
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CC1(C)CCCCC1CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915138	0	45	0.0	-11.02	330.23	5.76	-5.26
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CC(=O)C1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=C1	REAL250004915144	0	35	0.0	-18.31	297.58	4.62	-13.69
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CC1CCCC1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915148	0	36	0.0	-11.90	286.85	4.32	-7.58
CCC(C)CCCCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915149	0	44	0.0	-11.21	345.49	6.14	-5.07
COCCCOCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915150	0	37	0.0	-15.36	313.45	2.11	-13.25
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CC1CC(C(=O)N2CCC3(CC3)S2(=O)=O)CCC1=O	REAL250004915153	0	38	0.0	-12.63	299.42	4.17	-8.46
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CC(C)(C)OCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915155	0	36	0.0	-14.09	292.58	3.38	-10.71
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COCCCC(C)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915157	0	39	0.0	-12.69	316.30	2.95	-9.74
CN(CC(=O)N1CCC2(CC2)S1(=O)=O)C1=CC=CC=C1	REAL250004915158	0	38	0.0	-14.10	314.26	5.06	-9.04
CSC1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=CC=N1	REAL250004915159	0	33	0.0	-14.11	290.37	3.34	-10.77
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CCCC(CCC)CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915161	0	44	0.0	-10.52	335.84	6.02	-4.50
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CCCC(=CC(=O)N1CCC2(CC2)S1(=O)=O)CCC	REAL250004915163	0	42	0.0	-12.66	336.28	6.17	-6.49
CC1CC(=O)CCC1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915164	0	38	0.0	-28.30	296.37	3.57	-24.73
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CSC(C)CCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915166	0	36	0.0	-12.96	306.18	4.41	-8.55
C#CCCCCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915167	0	34	0.0	-12.66	293.98	4.72	-7.94
CC1=NC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C(C)=N1	REAL250004915168	0	34	0.0	-15.06	287.83	2.58	-12.48
CC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)OC=N1	REAL250004915169	0	29	0.0	-16.36	252.21	0.65	-15.71
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CCC1=NN(C)C=C1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915173	0	36	0.0	-15.67	295.54	3.04	-12.63
CC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=NN1C(C)C	REAL250004915174	0	39	0.0	-18.64	313.73	3.77	-14.87
COCC(=O)N(C)CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915175	0	37	0.0	-22.50	314.32	2.07	-20.43
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COC1=CC=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1F	REAL250004915177	0	34	0.0	-19.64	292.96	3.47	-16.17
CC1(C)CCCC(C(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004915178	0	42	0.0	-23.34	319.89	5.10	-18.24
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COC(=O)N[C@@H](C)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915181	0	34	0.0	-15.51	290.09	-0.22	-15.73
CC(C(=O)N1CCC2(CC2)S1(=O)=O)=C1CCCC1	REAL250004915182	0	37	0.0	-12.76	297.75	5.06	-7.70
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CC(C)C1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)S1	REAL250004915198	0	36	0.0	-14.08	305.60	5.58	-8.50
CN(C)C1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)N=C1	REAL250004915199	0	37	0.0	-18.02	304.11	3.91	-14.11
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CC#CCCCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915204	0	34	0.0	-13.17	292.91	4.97	-8.20
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CC(CCC(C)(C)C)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915206	0	44	0.0	-11.50	338.08	5.55	-5.95
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CCC(C(=O)N1CCC2(CC2)S1(=O)=O)[NH+](CC)CC	REAL250004915210	0	44	1.0	-30.64	319.85	5.02	-25.62
CCC(C(=O)N1CCC2(CC2)S1(=O)=O)N(CC)CC	REAL250004915210	1	43	0.0	-11.71	314.38	2.55	-9.16
NC(=O)C1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=CO1	REAL250004915211	0	31	0.0	-21.33	272.52	-1.14	-22.47
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CN1CCOCC1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915216	0	36	0.0	-13.40	286.87	-0.35	-13.75
C#CCCCCCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915217	0	37	0.0	-12.99	315.48	5.50	-7.49
CC1CC(C)CC(C(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004915218	0	42	0.0	-11.24	317.20	5.50	-5.74
CC1(C)CCC(C(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004915219	0	39	0.0	-10.95	299.59	5.01	-5.94
CCCN1C=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=N1	REAL250004915220	0	36	0.0	-14.89	299.11	3.34	-11.55
COC(C)CCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915221	0	36	0.0	-12.84	298.41	2.48	-10.36
C[C@H](C(=O)N1CCC2(CC2)S1(=O)=O)C1=CC=CC=C1	REAL250004915222	0	36	0.0	-24.99	299.70	5.21	-19.78
C[C@@H](C(=O)N1CCC2(CC2)S1(=O)=O)C1=CC=CC=C1	REAL250004915223	0	36	0.0	-12.61	295.44	5.42	-7.19
CCC1CC(C(=O)N2CCC3(CC3)S2(=O)=O)CCO1	REAL250004915224	0	40	0.0	-12.11	315.67	3.61	-8.50
CC(C)CN1C=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=N1	REAL250004915225	0	39	0.0	-14.82	318.90	4.11	-10.71
CCC(C)C(C)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915226	0	38	0.0	-11.58	297.49	4.22	-7.36
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COC1(CC(=O)N2CCC3(CC3)S2(=O)=O)CCC1	REAL250004915230	0	37	0.0	-13.25	296.93	2.78	-10.47
CC1OCCCC1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915231	0	37	0.0	-22.21	295.63	2.46	-19.75
CC(=O)C(C)(C)CCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915232	0	40	0.0	-16.42	318.45	4.17	-12.25
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COC1CCC(C(=O)N2CCC3(CC3)S2(=O)=O)CC1	REAL250004915238	0	40	0.0	-11.27	309.49	3.41	-7.86
CCN1C=C(CC(=O)N2CCC3(CC3)S2(=O)=O)C=N1	REAL250004915239	0	36	0.0	-16.05	308.06	3.51	-12.54
CC(C)N1C=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=N1	REAL250004915240	0	36	0.0	-17.76	296.13	3.11	-14.65
CCC1=CC=CC=C1CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915241	0	39	0.0	-12.72	318.05	6.07	-6.65
CC(=O)[C@@H]1C[C@H](C(=O)N2CCC3(CC3)S2(=O)=O)C1(C)C	REAL250004915242	0	41	0.0	-15.82	310.56	5.41	-10.41
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CC(=O)N1CC(C(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004915244	0	34	0.0	-15.70	287.88	1.68	-14.02
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CC(C)C1(C)CC1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915249	0	39	0.0	-11.36	298.49	4.72	-6.64
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CC1CC(C(=O)N2CCC3(CC3)S2(=O)=O)CO1	REAL250004915252	0	34	0.0	-11.55	273.15	2.02	-9.53
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CCOC1CC(CC(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004915261	0	40	0.0	-13.42	326.84	3.88	-9.54
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CC1CCCC1CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915268	0	39	0.0	-11.26	307.78	5.10	-6.16
CC(C(=O)N1CCC2(CC2)S1(=O)=O)C1=CC=CC=C1	REAL250004915269	0	36	0.0	-12.13	291.80	5.39	-6.74
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CC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=C1C#N	REAL250004915277	0	34	0.0	-17.43	291.93	4.79	-12.64
CC1CC(C)C(C(=O)N2CCC3(CC3)S2(=O)=O)O1	REAL250004915278	0	37	0.0	-13.74	288.35	3.92	-9.82
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CCCCC(C)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915282	0	38	0.0	-11.59	304.13	4.66	-6.93
CN1N=NC=C1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915283	0	29	0.0	-16.32	245.99	0.36	-15.96
CC1=C(Cl)C=CC=C1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915284	0	33	0.0	-13.41	290.06	5.14	-8.27
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COC(C)(C)CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915286	0	36	0.0	-13.18	286.06	3.11	-10.07
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CC1=C(C)SC(C(=O)N2CCC3(CC3)S2(=O)=O)=N1	REAL250004915288	0	32	0.0	-17.60	278.46	2.77	-14.83
CC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=C(C#N)O1	REAL250004915289	0	31	0.0	-13.60	273.22	3.38	-10.22
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CC(C)(C#N)CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915291	0	33	0.0	-12.36	276.18	3.36	-9.00
COC(C(=O)N1CCC2(CC2)S1(=O)=O)C1=CN(C)N=C1	REAL250004915292	0	37	0.0	-16.13	311.29	2.75	-13.38
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CCC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=CO1	REAL250004915294	0	33	0.0	-15.15	273.61	3.66	-11.49
CC(C)(CC(=O)N1CCC2(CC2)S1(=O)=O)C(F)(F)F	REAL250004915295	0	35	0.0	-10.61	291.84	3.99	-6.62
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CC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=CN1C	REAL250004915299	0	34	0.0	-18.45	276.52	4.17	-14.28
CC1COCCC1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915300	0	37	0.0	-12.26	292.83	2.52	-9.74
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CC1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=NS1	REAL250004915302	0	29	0.0	-16.40	263.13	3.12	-13.28
CCC1=CN=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004915303	0	35	0.0	-14.74	289.62	3.56	-11.18
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CN(C)C1=CC=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004915305	0	38	0.0	-16.31	304.45	4.33	-11.98
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CC(=O)C1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)O1	REAL250004915307	0	32	0.0	-14.83	284.50	3.97	-10.86
CC1=CC(=O)N(CC(=O)N2CCC3(CC3)S2(=O)=O)C=C1	REAL250004915308	0	36	0.0	-22.77	309.34	4.09	-18.68
O=C(CCOCC(F)F)N1CCC2(CC2)S1(=O)=O	REAL250004915309	0	33	0.0	-15.71	290.84	2.31	-13.40
CC1C(=O)CCC1CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915310	0	38	0.0	-13.05	305.58	4.06	-8.99
O=C(C1CC2=CC=C(F)C=C21)N1CCC2(CC2)S1(=O)=O	REAL250004915311	0	34	0.0	-13.92	290.22	5.62	-8.30
O=C(CCC(F)F)N1CCC2(CC2)S1(=O)=O	REAL250004915312	0	29	0.0	-12.89	257.86	2.91	-9.98
O=C(CC1OCCCO1)N1CCC2(CC2)S1(=O)=O	REAL250004915313	0	35	0.0	-14.58	288.99	2.26	-12.32
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CC1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=CC=N1	REAL250004915315	0	32	0.0	-14.73	268.51	2.80	-11.93
CC(C)(C)N1C=C(C(=O)N2CCC3(CC3)S2(=O)=O)N=N1	REAL250004915316	0	38	0.0	-20.70	316.16	2.96	-17.74
CN1N=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1C#N	REAL250004915317	0	31	0.0	-15.60	274.25	1.86	-13.74
CN1C=CC(C=CC(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004915318	0	35	0.0	-17.83	300.34	5.19	-12.64
CCC(C)C(OC)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004915319	0	39	0.0	-12.97	302.72	3.87	-9.10
COC1=CN=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=N1	REAL250004915320	0	32	0.0	-13.64	269.97	0.88	-12.76
O=C(C[C@H]1CCOC1)N1CCC2(CC2)S1(=O)=O	REAL250004915321	0	34	0.0	-11.92	276.51	2.00	-9.92
O=C(C1=C(Cl)OC=C1)N1CCC2(CC2)S1(=O)=O	REAL250004915322	0	27	0.0	-14.33	248.97	2.66	-11.67
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COC1=CC=C(CC(=O)N2CCC3(CC3)S2(=O)=O)N=C1	REAL250004915324	0	36	0.0	-15.83	305.34	2.58	-13.25
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CCC(C)CC(C)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916034	0	41	0.0	-11.34	318.04	5.05	-6.29
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CC1(C)CC2(CC2C(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004916036	0	40	0.0	-12.54	320.00	5.64	-6.90
O=C(C1CCCC12CCC2)N1CCC2(CC2)S1(=O)=O	REAL250004916037	0	40	0.0	-12.00	308.05	5.32	-6.68
O=C([C@@H]1CC1(F)F)N1CCC2(CC2)S1(=O)=O	REAL250004916038	0	27	0.0	-13.26	246.41	2.81	-10.45
CC1=NN=C2CC(C(=O)N3CCC4(CC4)S3(=O)=O)CN12	REAL250004916039	0	36	0.0	-17.75	296.00	4.44	-13.31
O=C([C@H]1CC1(F)F)N1CCC2(CC2)S1(=O)=O	REAL250004916040	0	27	0.0	-13.51	245.67	2.78	-10.73
CC12CC(CC(=O)N3CCC4(CC4)S3(=O)=O)(C1)CO2	REAL250004916041	0	38	0.0	-13.55	306.37	3.08	-10.47
O=C(C1=CN=C2C=CC=CN12)N1CCC2(CC2)S1(=O)=O	REAL250004916042	0	33	0.0	-22.81	276.36	4.28	-18.53
O=C([C@@H]1C[C@@H]2CCCCC[C@H]12)N1CCC2(CC2)S1(=O)=O	REAL250004916043	0	43	0.0	-11.30	319.36	5.79	-5.51
C[C@@H]1C[C@@]2(C(=O)N3CCC4(CC4)S3(=O)=O)C[C@@H]12	REAL250004916044	0	34	0.0	-12.34	278.57	4.55	-7.79
O=C(CCC12CCC(CC1)C2)N1CCC2(CC2)S1(=O)=O	REAL250004916045	0	43	0.0	-11.16	329.27	6.07	-5.09
O=C(CC12CC(C1)C(=O)NC2)N1CCC2(CC2)S1(=O)=O	REAL250004916046	0	38	0.0	-15.53	305.13	1.46	-14.07
CC1=NC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=C1C#N	REAL250004916047	0	33	0.0	-14.18	286.20	3.04	-11.14
O=C([C@@H]1CCC(=O)O1)N1CCC2(CC2)S1(=O)=O	REAL250004916048	0	30	0.0	-16.41	255.58	3.33	-13.08
O=C(C(F)C1CCC1)N1CCC2(CC2)S1(=O)=O	REAL250004916049	0	33	0.0	-12.28	271.60	4.02	-8.26
O=C(C(F)C1CCOC1)N1CCC2(CC2)S1(=O)=O	REAL250004916050	0	34	0.0	-12.00	278.98	2.02	-9.98
CCC1(C)CCC(C(=O)N2CCC3(CC3)S2(=O)=O)O1	REAL250004916051	0	40	0.0	-27.40	315.22	4.63	-22.77
O=C(C1CC2(CCC2)CO1)N1CCC2(CC2)S1(=O)=O	REAL250004916052	0	38	0.0	-13.50	302.03	4.27	-9.23
O=C(C1CC2(CC(F)C2)C1)N1CCC2(CC2)S1(=O)=O	REAL250004916053	0	37	0.0	-12.63	301.41	5.24	-7.39
O=C(C1=CC2=CN=NN2C=C1)N1CCC2(CC2)S1(=O)=O	REAL250004916054	0	32	0.0	-17.22	284.84	2.59	-14.63
O=C(N1CCC2(CC2)S1(=O)=O)C12CC(C1)OC2	REAL250004916055	0	32	0.0	-12.83	256.45	1.87	-10.96
O=C(CC1CC2(CCC2)CO1)N1CCC2(CC2)S1(=O)=O	REAL250004916056	0	41	0.0	-14.01	327.32	4.45	-9.56
O=C(C1=CC=C(CCF)C=C1)N1CCC2(CC2)S1(=O)=O	REAL250004916057	0	36	0.0	-14.29	304.28	5.71	-8.58
O=C(C1CC2=CSC=C2C1)N1CCC2(CC2)S1(=O)=O	REAL250004916058	0	34	0.0	-22.23	294.85	5.36	-16.87
CC1(C)CCCC(C(=O)N2CCC3(CC3)S2(=O)=O)CC1	REAL250004916059	0	45	0.0	-21.65	322.20	6.00	-15.65
CC(C)[C@H]1CC[C@@H](C(=O)N2CCC3(CC3)S2(=O)=O)CC1	REAL250004916060	0	45	0.0	-10.71	328.83	6.06	-4.65
COC1=CN=NC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004916061	0	32	0.0	-18.90	276.45	1.19	-17.71
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916062	0	33	0.0	-13.70	285.38	4.28	-9.42
CC1CC(=O)NCC1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916063	0	37	0.0	-14.54	298.61	0.85	-13.69
CC1(C)C(C)(C)C1(F)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916064	0	39	0.0	-13.61	305.02	4.76	-8.85
C[C@@H]1OCC[C@@H]1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916065	0	34	0.0	-12.62	273.48	1.82	-10.80
CC1(C)CC(CC(=O)N2CCC3(CC3)S2(=O)=O)CO1	REAL250004916066	0	40	0.0	-12.67	319.17	3.42	-9.25
O=C(C1CCCCC(=O)C1)N1CCC2(CC2)S1(=O)=O	REAL250004916067	0	38	0.0	-20.76	304.61	3.84	-16.92
COC1(C#N)CC(C(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004916068	0	35	0.0	-12.61	298.93	2.25	-10.36
O=C(C1CCC2(CCC2)O1)N1CCC2(CC2)S1(=O)=O	REAL250004916069	0	38	0.0	-13.89	299.95	4.74	-9.15
CC1CCCC(C(=O)N2CCC3(CC3)S2(=O)=O)CC1	REAL250004916070	0	42	0.0	-21.70	316.51	5.64	-16.06
O=C(C1=CC=C2CCC2=C1)N1CCC2(CC2)S1(=O)=O	REAL250004916071	0	34	0.0	-17.33	279.60	5.29	-12.04
O=C([C@@H]1C[C@@H]1C(F)F)N1CCC2(CC2)S1(=O)=O	REAL250004916072	0	30	0.0	-15.18	255.06	3.67	-11.51
O=C(C1=NC2=NC=CN2C=C1)N1CCC2(CC2)S1(=O)=O	REAL250004916073	0	32	0.0	-27.17	278.24	6.38	-20.79
CC1=NNC(C(=O)N2CCC3(CC3)S2(=O)=O)=C1Cl	REAL250004916074	0	30	0.0	-14.79	270.92	2.14	-12.65
CC1=C(Cl)C(C(=O)N2CCC3(CC3)S2(=O)=O)=NN1	REAL250004916074	1	30	0.0	-18.03	274.51	2.20	-15.83
CC(C)(C#N)CCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916075	0	36	0.0	-13.95	298.31	4.03	-9.92
O=C(CC1CCC(=O)C1)N1CCC2(CC2)S1(=O)=O	REAL250004916076	0	35	0.0	-13.91	289.00	3.68	-10.23
O=C(C1CC(C2CCC2)C1)N1CCC2(CC2)S1(=O)=O	REAL250004916077	0	40	0.0	-11.46	315.60	5.87	-5.59
O=C(C1CCCC2(CCC2)C1)N1CCC2(CC2)S1(=O)=O	REAL250004916078	0	43	0.0	-23.12	330.05	5.83	-17.29
O=C(C1=CC=CC2=C1COC2)N1CCC2(CC2)S1(=O)=O	REAL250004916079	0	35	0.0	-15.74	293.32	3.37	-12.37
CC1CC(C(=O)N2CCC3(CC3)S2(=O)=O)CCS1	REAL250004916080	0	37	0.0	-11.05	293.35	4.80	-6.25
CC(C)(F)CCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916081	0	35	0.0	-12.11	287.81	4.04	-8.07
COC1CC(CCC(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004916082	0	40	0.0	-12.46	325.47	3.75	-8.71
CCC1=C(C)C(C(=O)N2CCC3(CC3)S2(=O)=O)=NO1	REAL250004916083	0	35	0.0	-18.59	295.63	4.24	-14.35
O=C(CN1C=NC=N1)N1CCC2(CC2)S1(=O)=O	REAL250004916084	0	29	0.0	-17.51	257.28	3.76	-13.75
COCC(C)(O)CC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916085	0	37	0.0	-14.71	302.99	0.34	-14.37
CCC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)C=CS1	REAL250004916086	0	33	0.0	-13.71	287.66	4.55	-9.16
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004916087	0	39	1.0	-38.32	307.08	4.40	-33.92
CCCCN1C=C(C(=O)N2CCC3(CC3)S2(=O)=O)N=N1	REAL250004916088	0	38	0.0	-21.09	320.54	3.43	-17.66
CCCC1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=NN1C	REAL250004916089	0	39	0.0	-19.37	323.59	4.47	-14.90
CCCC1=NN(C)C(C(=O)N2CCC3(CC3)S2(=O)=O)=C1	REAL250004916090	0	39	0.0	-15.23	316.32	3.92	-11.31
CC(C)CC1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=NO1	REAL250004916091	0	38	0.0	-17.81	317.26	4.90	-12.91
CC1=C(C2CC2)ON=C1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916092	0	36	0.0	-18.54	305.08	4.99	-13.55
O=C(C(F)C1CCOCC1)N1CCC2(CC2)S1(=O)=O	REAL250004916093	0	37	0.0	-13.06	298.93	2.72	-10.34
CC1(C)NC(=O)CC1C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916094	0	37	0.0	-13.76	294.85	0.84	-12.92
O=C([C@@H]1NC(=O)[C@H]2CC[C@H]21)N1CCC2(CC2)S1(=O)=O	REAL250004916095	0	35	0.0	-15.46	286.38	1.01	-14.45
CC1CC(CC(=O)N2CCC3(CC3)S2(=O)=O)C(C)O1	REAL250004916096	0	40	0.0	-12.00	320.62	3.46	-8.54
O=C(C1=COC(Cl)=C1)N1CCC2(CC2)S1(=O)=O	REAL250004916097	0	27	0.0	-13.85	251.34	2.68	-11.17
CC1=C(C(=O)N2CCC3(CC3)S2(=O)=O)SC(F)=C1	REAL250004916098	0	30	0.0	-12.46	266.10	4.24	-8.22
CC1(C)[C@H](C(=O)N2CCC3(CC3)S2(=O)=O)[C@@H]1C(F)F	REAL250004916099	0	36	0.0	-12.02	296.01	4.55	-7.47
O=C(C1=CC(C2CC2)=CC=N1)N1CCC2(CC2)S1(=O)=O	REAL250004916100	0	36	0.0	-16.21	301.05	5.60	-10.61
COC1=NC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C(C)=N1	REAL250004916101	0	35	0.0	-15.35	298.09	-0.67	-16.02
CC(CC1=CC=NC=C1)C(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916102	0	38	0.0	-13.59	315.55	4.30	-9.29
O=C(C1C2C3CC1CC32)N1CCC2(CC2)S1(=O)=O	REAL250004916103	0	35	0.0	-12.12	278.75	4.92	-7.20
O=C(C1CC(N2C=CN=C2)C1)N1CCC2(CC2)S1(=O)=O	REAL250004916104	0	37	0.0	-15.78	302.67	5.09	-10.69
O=C(C1CCCN2C=NN=C12)N1CCC2(CC2)S1(=O)=O	REAL250004916105	0	36	0.0	-23.45	296.56	4.90	-18.55
O=C(C=CC1CCC1)N1CCC2(CC2)S1(=O)=O	REAL250004916106	0	34	0.0	-12.39	283.70	4.67	-7.72
CC1=CC(C(=O)N2CCC3(CC3)S2(=O)=O)=CN1C	REAL250004916107	0	34	0.0	-18.67	280.66	4.18	-14.49
CCC1=CC=C(C(=O)N2CCC3(CC3)S2(=O)=O)C(F)=C1	REAL250004916108	0	36	0.0	-15.90	306.40	5.59	-10.31
C[NH+](C)CCSCC(=O)N1CCC2(CC2)S1(=O)=O	REAL250004916109	0	39	1.0	-43.10	326.18	4.54	-38.56
CC[N@@H+]1CCCC(C(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004916110	0	42	1.0	-33.48	307.47	5.05	-28.43
CC[N@H+]1CCCC(C(=O)N2CCC3(CC3)S2(=O)=O)C1	REAL250004916110	1	42	1.0	-45.51	311.63	5.29	-40.22
O=C([C@@H]1C[C@H]1C1=CC=CC=C1)N1CCC2(CC2)S1(=O)=O	REAL250004916111	0	37	0.0	-13.66	311.09	6.21	-7.45
CC1=NC=C(C(=O)N2CCC3(CC3)S2(=O)=O)O1	REAL250004916112	0	29	0.0	-16.34	256.24	0.78	-15.56
O=C([C@H]1C[C@H](N2C=NN=C2)C1)N1CCC2(CC2)S1(=O)=O	REAL250004916113	0	36	0.0	-17.13	300.35	5.90	-11.23
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004916114	0	31	-1.0	-47.96	302.47	0.79	-47.17
CCOCCCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004916115	0	38	-1.0	-50.31	318.58	0.01	-50.30
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004916116	0	35	-1.0	-52.54	323.83	2.68	-49.86
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004916117	0	43	-1.0	-49.63	345.21	3.11	-46.52
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004916118	0	40	-1.0	-50.47	346.78	3.54	-46.93
CCOCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004916119	0	41	-1.0	-51.81	331.38	2.72	-49.09
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004916120	0	34	-1.0	-48.60	309.39	2.35	-46.25
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004916121	0	33	-1.0	-51.00	297.96	0.52	-50.48
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004916122	0	34	-1.0	-48.89	315.60	1.98	-46.91
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004916123	0	31	-1.0	-53.19	285.41	0.19	-53.00
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004916124	0	34	-1.0	-51.82	311.08	1.85	-49.97
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004916125	0	34	-1.0	-53.12	315.98	2.00	-51.12
CCOCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004916126	0	35	-1.0	-52.96	317.94	1.56	-51.40
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004916127	0	34	-1.0	-58.62	307.55	2.34	-56.28
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004916128	0	34	-1.0	-54.36	303.00	2.28	-52.08
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004916129	0	36	-1.0	-48.46	303.58	1.22	-47.24
CCOCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004916130	0	40	-1.0	-49.31	346.76	3.67	-45.64
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004916131	0	40	-1.0	-50.51	327.53	2.44	-48.07
CCCCCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916132	0	39	-1.0	-48.75	329.85	2.21	-46.54
CCOCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004916133	0	31	-1.0	-53.15	294.16	1.16	-51.99
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004916134	0	34	-1.0	-52.49	303.73	0.94	-51.55
CCOCCCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004916135	0	38	-1.0	-50.89	320.72	2.39	-48.50
CCOCCCS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004916136	0	31	-1.0	-54.29	285.73	0.19	-54.10
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004916137	0	35	-1.0	-48.13	323.80	2.69	-45.44
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004916138	0	37	-1.0	-50.40	308.42	1.76	-48.64
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004916139	0	37	-1.0	-53.06	319.04	2.90	-50.16
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004916140	0	40	-1.0	-53.38	340.43	3.57	-49.81
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004916141	0	40	-1.0	-55.38	345.80	3.61	-51.77
CCOCCCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004916142	0	43	-1.0	-48.93	351.97	3.29	-45.64
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004916143	0	34	-1.0	-52.60	309.40	2.35	-50.25
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004916144	0	31	-1.0	-52.30	294.18	1.21	-51.09
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004916145	0	39	-1.0	-47.10	318.55	1.68	-45.42
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004916146	0	37	-1.0	-53.09	322.94	0.43	-52.66
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004916147	0	36	-1.0	-57.05	320.43	1.00	-56.05
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)C=C1	REAL250004916148	0	40	-1.0	-53.80	345.87	3.73	-50.07
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004916149	0	40	-1.0	-53.13	340.41	3.58	-49.55
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004916150	0	37	-1.0	-54.97	324.40	2.95	-52.02
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004916151	0	40	-1.0	-55.64	341.37	3.49	-52.15
CCOCCCS(=O)(=O)[N-]C(=O)COCC	REAL250004916152	0	34	-1.0	-51.70	299.93	0.10	-51.60
CCOCCCS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004916153	0	39	-1.0	-49.00	325.92	1.95	-47.05
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004916154	0	34	-1.0	-52.64	307.40	-0.02	-52.66
CCOCCCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004916155	0	38	-1.0	-49.92	319.37	2.32	-47.60
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004916156	0	37	-1.0	-52.82	325.64	1.77	-51.05
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004916157	0	40	-1.0	-50.45	342.13	3.35	-47.10
CCOCCCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004916158	0	32	-1.0	-52.32	309.23	0.95	-51.37
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004916159	0	35	-1.0	-55.11	307.07	2.14	-52.97
CCOCCCS(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004916160	0	35	-1.0	-45.31	314.86	-3.02	-48.33
CCOCCCS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004916161	0	34	-1.0	-51.26	306.97	0.90	-50.36
CCOCCCS(=O)(=O)[N-]C(=O)CCSCC	REAL250004916162	0	37	-1.0	-46.74	331.56	2.01	-44.73
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC)O1	REAL250004916163	0	37	-1.0	-53.58	328.81	1.79	-51.79
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC(CC)=NN1	REAL250004916164	0	37	-1.0	-48.01	327.51	-0.09	-48.10
CCOCCCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004916165	0	41	-1.0	-50.76	343.27	0.98	-49.78
CCOCCCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004916166	0	36	-1.0	-51.05	310.48	-0.84	-51.89
CCOCCCS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004916167	0	36	-1.0	-46.85	319.47	1.57	-45.28
CCOCCCS(=O)(=O)[N-]C(=O)CCCOC	REAL250004916168	0	37	-1.0	-50.56	320.53	-0.28	-50.84
CCOCCCS(=O)(=O)[N-]C(=O)C(C)OCC	REAL250004916169	0	37	-1.0	-52.51	320.16	0.81	-51.70
CCOCCCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916170	0	40	-1.0	-50.60	342.38	0.69	-49.91
CCOCCCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004916171	0	40	-1.0	-47.28	341.16	0.67	-46.61
CCOCCCS(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004916172	0	38	-1.0	-55.22	335.60	-0.12	-55.34
CCOCCCS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004916173	0	35	-1.0	-58.92	308.33	0.73	-58.19
CCOCCCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004916174	0	38	-1.0	-52.23	331.61	1.69	-50.54
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004916175	0	37	-1.0	-54.38	324.39	2.96	-51.42
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004916176	0	40	-1.0	-49.64	328.56	2.48	-47.16
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004916177	0	40	-1.0	-53.62	335.87	3.45	-50.17
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004916178	0	34	-1.0	-48.47	315.35	1.81	-46.66
CCCCC(CC)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916179	0	45	-1.0	-48.86	362.88	4.00	-44.86
CCOCCCS(=O)(=O)[N-]C(=O)C(CC)CC	REAL250004916180	0	39	-1.0	-49.12	320.54	2.44	-46.68
CCCCCCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916181	0	42	-1.0	-48.66	351.35	2.99	-45.67
CCOCCCS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004916182	0	37	-1.0	-56.48	326.15	-1.79	-58.27
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004916183	0	38	-1.0	-54.93	321.46	0.90	-54.03
CCOCCCS(=O)(=O)[N-]C(=O)CSCCOC	REAL250004916184	0	38	-1.0	-48.70	343.56	0.28	-48.42
CCOCCCS(=O)(=O)[N-]C(=O)C1CC1OCC	REAL250004916185	0	38	-1.0	-48.68	331.45	0.57	-48.11
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004916186	0	35	-1.0	-45.38	309.38	0.88	-44.50
CCOCCCS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004916187	0	37	-1.0	-47.44	324.59	-1.60	-49.04
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004916188	0	34	-1.0	-53.83	307.33	1.01	-52.82
C=CCSCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916189	0	35	-1.0	-50.18	322.69	1.77	-48.41
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004916190	0	34	-1.0	-53.44	303.30	0.83	-52.61
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004916191	0	38	-1.0	-55.53	327.22	2.64	-52.89
CCOCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004916192	0	37	-1.0	-48.96	327.52	1.79	-47.17
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004916193	0	36	-1.0	-48.28	324.15	1.05	-47.23
CCOCCCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004916194	0	41	-1.0	-52.37	344.88	2.15	-50.22
CCOCCCS(=O)(=O)[N-]C(=O)C(C)NC(=O)CC	REAL250004916195	0	40	-1.0	-47.05	344.88	-0.78	-47.83
CCOCCCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004916196	0	37	-1.0	-48.38	327.76	0.85	-47.53
CCOCCCS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004916197	0	37	-1.0	-57.99	321.62	-0.10	-58.09
CCOCCCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004916198	0	37	-1.0	-50.57	328.16	1.84	-48.73
CCCCSCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916199	0	40	-1.0	-49.82	352.88	2.79	-47.03
CCOCCCS(=O)(=O)[N-]C(=O)CSC	REAL250004916200	0	31	-1.0	-50.05	288.42	0.31	-49.74
CCOCCCS(=O)(=O)[N-]C(=O)C(C)CC	REAL250004916201	0	36	-1.0	-49.64	304.03	1.18	-48.46
CCOCCCS(=O)(=O)[N-]C(=O)CCSC	REAL250004916202	0	34	-1.0	-46.65	310.09	1.12	-45.53
CCOCCCS(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004916203	0	40	-1.0	-50.90	344.75	2.32	-48.58
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004916204	0	36	-1.0	-49.88	305.79	1.09	-48.79
CCCCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916205	0	36	-1.0	-48.87	308.36	1.43	-47.44
CCCCCCCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916206	0	45	-1.0	-48.57	372.85	3.77	-44.80
CCCSCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916207	0	37	-1.0	-49.91	331.38	2.01	-47.90
CCOCCCS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004916208	0	38	-1.0	-50.80	322.95	2.58	-48.22
CCOCCCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004916209	0	38	-1.0	-52.63	320.79	2.47	-50.16
CCOCCCS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004916210	0	34	-1.0	-52.07	298.30	-0.15	-52.22
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004916211	0	37	-1.0	-50.03	323.87	1.02	-49.01
CCOCCCS(=O)(=O)[N-]C(=O)C(CC)OCC	REAL250004916212	0	40	-1.0	-51.58	341.18	1.67	-49.91
CCOCCCS(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004916213	0	43	-1.0	-52.83	361.76	2.29	-50.54
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916214	0	40	-1.0	-50.22	338.03	2.69	-47.53
CCOCCCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004916215	0	33	-1.0	-64.61	306.89	-3.01	-67.62
CCOCCCS(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004916216	0	41	-1.0	-52.86	351.59	2.42	-50.44
CCOCCCS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004916217	0	34	-1.0	-52.07	298.30	-0.15	-52.22
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004916218	0	40	-1.0	-48.52	333.25	2.67	-45.85
CCOCCCS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004916219	0	37	-1.0	-52.07	320.21	0.84	-51.23
C=CCCOCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916220	0	38	-1.0	-51.26	334.24	1.47	-49.79
CCOCCCS(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004916221	0	41	-1.0	-48.96	354.51	-0.82	-49.78
CCOCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004916222	0	35	-1.0	-46.02	305.90	-2.55	-48.57
CCCOCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916223	0	37	-1.0	-51.63	321.43	0.91	-50.72
CCCCOC(C)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916224	0	43	-1.0	-52.32	363.15	2.38	-49.94
CCOCCCS(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004916225	0	43	-1.0	-51.45	360.50	2.20	-49.25
CCOCCCS(=O)(=O)[N-]C(=O)CCCCOC	REAL250004916226	0	40	-1.0	-48.26	342.03	0.50	-47.76
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916227	0	41	-1.0	-52.27	354.47	2.16	-50.11
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004916228	0	33	-1.0	-51.59	311.08	0.06	-51.53
CCOCCCS(=O)(=O)[N-]C(=O)C(CC)OC	REAL250004916229	0	37	-1.0	-50.83	319.36	0.72	-50.11
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004916230	0	34	-1.0	-49.21	301.92	0.45	-48.76
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004916231	0	37	-1.0	-52.32	328.18	0.66	-51.66
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004916232	0	40	-1.0	-50.65	346.78	3.53	-47.12
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC	REAL250004916233	0	39	-1.0	-50.86	320.01	1.58	-49.28
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004916234	0	43	-1.0	-50.25	338.32	2.84	-47.41
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004916235	0	37	-1.0	-50.76	318.17	0.44	-50.32
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004916236	0	41	-1.0	-49.26	332.38	0.39	-48.87
CCCC(C)CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916237	0	42	-1.0	-48.37	343.31	2.64	-45.73
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004916238	0	45	-1.0	-48.72	360.61	3.16	-45.56
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004916239	0	38	-1.0	-48.19	318.54	0.04	-48.15
CCOCCCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004916240	0	30	-1.0	-55.48	288.70	-0.91	-56.39
CCC=C(C)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916241	0	37	-1.0	-52.33	316.20	2.02	-50.31
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004916242	0	33	-1.0	-53.79	299.81	-2.48	-56.27
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004916243	0	40	-1.0	-51.54	327.75	2.28	-49.26
CCOCCCS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004916244	0	30	-1.0	-53.87	280.24	-3.30	-57.17
CCOCCCS(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004916245	0	38	-1.0	-52.04	336.99	-2.38	-54.42
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004916246	0	41	-1.0	-50.06	341.25	3.09	-46.97
CCOCCCS(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004916247	0	45	-1.0	-49.08	363.58	3.12	-45.96
CCOCCCS(=O)(=O)[N-]C(=O)CC(CC)C(C)C	REAL250004916248	0	45	-1.0	-49.22	353.56	2.84	-46.38
CCOCCCS(=O)(=O)[N-]C(=O)C(C)COC	REAL250004916249	0	37	-1.0	-47.24	318.74	-0.36	-47.60
C=CCOCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916250	0	35	-1.0	-51.97	312.84	0.68	-51.29
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004916251	0	37	-1.0	-54.13	325.53	0.55	-53.58
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004916252	0	37	-1.0	-52.58	328.92	0.85	-51.73
CCCCOCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916253	0	40	-1.0	-51.49	342.93	1.69	-49.80
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004916254	0	41	-1.0	-48.29	336.27	0.72	-47.57
CCOCCCS(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004916255	0	37	-1.0	-47.10	328.50	1.68	-45.42
CCOCCCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004916256	0	38	-1.0	-51.84	330.43	3.42	-48.42
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004916257	0	43	-1.0	-50.73	348.37	3.04	-47.69
CCOCCCS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004916258	0	37	-1.0	-48.95	318.47	2.22	-46.73
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004916259	0	39	-1.0	-48.91	319.92	1.71	-47.20
CCOCCCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004916260	0	38	-1.0	-47.63	326.92	2.16	-45.47
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004916261	0	42	-1.0	-47.87	331.81	2.03	-45.84
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004916262	0	37	-1.0	-53.56	311.81	0.30	-53.26
CCOCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004916263	0	39	-1.0	-47.23	318.77	0.17	-47.06
CCCC(C)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916264	0	39	-1.0	-49.73	325.53	1.94	-47.79
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004916265	0	36	-1.0	-54.61	318.01	-1.07	-55.68
CCOCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004916266	0	42	-1.0	-49.22	342.09	2.34	-46.88
CCOCCCS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004916267	0	35	-1.0	-49.82	300.90	1.66	-48.16
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=N1	REAL250004916268	0	36	-1.0	-54.34	319.72	-1.73	-56.07
CCOCCCS(=O)(=O)[N-]C(=O)CCCCSC	REAL250004916269	0	40	-1.0	-48.00	353.09	2.67	-45.33
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004916270	0	38	-1.0	-49.00	319.57	-0.08	-49.08
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004916271	0	43	-1.0	-50.69	341.85	2.84	-47.85
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004916272	0	37	-1.0	-52.67	326.21	2.08	-50.59
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004916273	0	37	-1.0	-49.69	313.26	1.95	-47.74
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)(C)CC	REAL250004916274	0	42	-1.0	-47.19	332.77	2.16	-45.03
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004916275	0	36	-1.0	-50.21	314.20	1.13	-49.08
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004916276	0	43	-1.0	-50.62	347.25	3.03	-47.59
CCOCCCS(=O)(=O)[N-]C(=O)C1(CC)CC1	REAL250004916277	0	37	-1.0	-52.04	318.42	1.87	-50.17
CCOCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004916278	0	34	-1.0	-52.14	311.05	1.79	-50.35
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004916279	0	37	-1.0	-54.20	325.21	1.65	-52.55
CCOCCCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004916280	0	40	-1.0	-49.16	335.08	2.73	-46.43
C=CCOCCCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916281	0	41	-1.0	-50.73	355.29	1.26	-49.47
CCOCCCS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004916282	0	33	-1.0	-51.41	293.11	-0.25	-51.66
CCOCCCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004916283	0	33	-1.0	-43.78	304.99	1.04	-42.74
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004916284	0	37	-1.0	-49.17	315.85	2.00	-47.17
CCOCCCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004916285	0	37	-1.0	-49.86	327.50	1.63	-48.23
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004916286	0	45	-1.0	-49.07	353.30	2.86	-46.21
CCOCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004916287	0	36	-1.0	-55.68	314.86	1.01	-54.67
CCOCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC1	REAL250004916288	0	40	-1.0	-52.29	329.10	2.18	-50.11
CCOCCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004916289	0	43	-1.0	-50.83	347.57	3.48	-47.35
CCOCCCS(=O)(=O)[N-]C(=O)CCOCC	REAL250004916290	0	37	-1.0	-46.91	320.89	-0.08	-46.99
CCOCCCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004916291	0	41	-1.0	-48.55	342.05	0.70	-47.85
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004916292	0	37	-1.0	-51.39	310.72	1.69	-49.70
C=CCCCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916293	0	37	-1.0	-48.81	321.16	1.99	-46.82
CCOCCCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004916294	0	39	-1.0	-55.03	335.39	-0.44	-55.47
CCOCCCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004916295	0	41	-1.0	-52.45	341.16	3.10	-49.35
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004916296	0	34	-1.0	-44.94	305.33	1.34	-43.60
CCCC1(C(=O)[N-]S(=O)(=O)CCCOCC)CC1	REAL250004916297	0	40	-1.0	-52.55	339.75	2.63	-49.92
CCOCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)CC	REAL250004916298	0	45	-1.0	-52.16	351.88	2.53	-49.63
CCOCCCS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004916299	0	35	-1.0	-53.02	303.41	1.79	-51.23
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004916300	0	35	-1.0	-58.53	312.16	1.81	-56.72
CCOCCCS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004916301	0	35	-1.0	-52.63	304.53	1.86	-50.77
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004916302	0	41	-1.0	-53.03	339.49	1.73	-51.30
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004916303	0	38	-1.0	-52.29	320.07	0.04	-52.25
CCOCCCS(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004916304	0	38	-1.0	-50.85	320.56	-0.21	-51.06
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004916305	0	40	-1.0	-49.73	336.52	0.33	-49.40
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004916306	0	36	-1.0	-50.02	320.20	1.08	-48.94
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC	REAL250004916307	0	40	-1.0	-52.50	337.56	3.60	-48.90
CCOCCCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004916308	0	38	-1.0	-49.48	324.44	-1.56	-51.04
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004916309	0	36	-1.0	-50.67	314.24	1.09	-49.58
CCOCCCS(=O)(=O)[N-]C(=O)C1CC1(C)CC	REAL250004916310	0	40	-1.0	-50.44	329.53	2.47	-47.97
CCOCCCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004916311	0	38	-1.0	-51.63	323.19	2.60	-49.03
CCOCCCS(=O)(=O)[N-]C(=O)CC(CC)CC	REAL250004916312	0	42	-1.0	-49.22	335.94	2.39	-46.83
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004916313	0	33	-1.0	-46.89	304.38	0.57	-46.32
CCCC1(C(=O)[N-]S(=O)(=O)CCCOCC)CCC1	REAL250004916314	0	43	-1.0	-52.78	349.97	2.98	-49.80
CCOCCCS(=O)(=O)[N-]C(=O)C=C(CC)CC	REAL250004916315	0	40	-1.0	-50.09	335.12	2.61	-47.48
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004916316	0	36	-1.0	-51.39	319.41	1.13	-50.26
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004916317	0	43	-1.0	-49.41	348.68	3.11	-46.30
CCOCCCS(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004916318	0	41	-1.0	-51.85	340.67	3.09	-48.76
CCOCCCS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004916319	0	40	-1.0	-52.56	331.21	2.24	-50.32
CCOCCCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004916320	0	35	-1.0	-45.74	310.14	1.46	-44.28
CCOCCCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004916321	0	36	-1.0	-52.44	320.76	1.08	-51.36
CCOCCCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004916321	1	36	-1.0	-54.52	321.38	0.69	-53.83
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004916322	0	37	-1.0	-50.53	313.09	1.82	-48.71
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004916323	0	37	-1.0	-54.78	328.43	1.68	-53.10
CCOCCCS(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004916324	0	39	-1.0	-46.73	337.16	1.19	-45.54
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916325	0	41	-1.0	-48.86	349.55	3.40	-45.46
CCOCCCS(=O)(=O)[N-]C(=O)C=CSC	REAL250004916326	0	32	-1.0	-50.07	301.01	0.79	-49.28
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC(CC)O1	REAL250004916327	0	41	-1.0	-54.85	343.60	1.92	-52.93
CCOCCCS(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004916328	0	43	-1.0	-50.42	341.02	3.58	-46.84
CCOCCCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004916329	0	41	-1.0	-49.05	343.52	3.89	-45.16
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004916330	0	37	-1.0	-50.27	312.48	1.82	-48.45
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004916331	0	36	-1.0	-56.34	320.28	1.03	-55.31
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004916332	0	37	-1.0	-52.39	328.03	1.83	-50.56
CCCC(C(=O)[N-]S(=O)(=O)CCCOCC)C(C)C	REAL250004916333	0	45	-1.0	-48.97	358.06	3.77	-45.20
CCCC(CCC)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916334	0	45	-1.0	-49.39	363.43	3.96	-45.43
CCOCCCS(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004916335	0	33	-1.0	-51.81	310.26	1.59	-50.22
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004916336	0	40	-1.0	-47.87	337.39	0.29	-47.58
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004916337	0	34	-1.0	-51.33	306.12	1.00	-50.33
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004916338	0	37	-1.0	-50.95	325.91	1.67	-49.28
CCOCCCS(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004916339	0	41	-1.0	-51.12	351.93	0.92	-50.20
CCOCCCS(=O)(=O)[N-]C(=O)C(CC)SC	REAL250004916340	0	37	-1.0	-47.85	327.80	1.62	-46.23
CCOCCCS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004916341	0	41	-1.0	-53.28	342.55	1.91	-51.37
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004916342	0	38	-1.0	-53.67	319.62	1.15	-52.52
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004916343	0	38	-1.0	-53.07	321.63	2.47	-50.60
CCOCCCS(=O)(=O)[N-]C(=O)COC(C)CC	REAL250004916344	0	40	-1.0	-52.39	340.97	1.65	-50.74
CCOCCCS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004916345	0	37	-1.0	-50.31	312.47	1.82	-48.49
CCOCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004916346	0	41	-1.0	-52.88	333.89	2.69	-50.19
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004916347	0	38	-1.0	-52.58	328.37	2.18	-50.40
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004916348	0	35	-1.0	-52.30	302.32	-1.00	-53.30
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004916349	0	40	-1.0	-50.78	324.50	2.23	-48.55
CCOCCCS(=O)(=O)[N-]C(=O)COCCCOC	REAL250004916350	0	41	-1.0	-53.32	355.10	-0.02	-53.34
CCOCCCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004916351	0	40	-1.0	-52.63	334.24	1.23	-51.40
CCOCCCS(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004916352	0	43	-1.0	-48.87	359.20	1.01	-47.86
CCOCCCS(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004916353	0	40	-1.0	-50.13	347.83	2.43	-47.70
C#CCCCCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916354	0	38	-1.0	-48.75	335.64	2.73	-46.02
CCOCCCS(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004916355	0	38	-1.0	-53.94	326.43	1.10	-52.84
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004916356	0	33	-1.0	-50.32	298.08	-2.53	-52.85
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004916357	0	36	-1.0	-51.08	320.08	-1.79	-52.87
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004916358	0	30	-1.0	-42.60	297.18	1.05	-41.55
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004916359	0	38	-1.0	-46.12	335.41	-2.12	-48.24
CCOCCCS(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004916360	0	41	-1.0	-53.11	338.20	3.24	-49.87
C#CCOCCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916361	0	36	-1.0	-47.67	326.67	0.47	-47.20
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C(CC)CC	REAL250004916362	0	45	-1.0	-49.80	352.18	2.84	-46.96
CCOCCCS(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004916363	0	41	-1.0	-50.31	339.76	0.78	-49.53
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004916364	0	40	-1.0	-50.49	330.05	2.39	-48.10
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004916365	0	34	-1.0	-49.69	310.41	0.89	-48.80
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004916366	0	32	-1.0	-46.32	292.90	0.31	-46.01
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(CC)CC	REAL250004916367	0	42	-1.0	-51.51	335.95	2.04	-49.47
CCOCCCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004916368	0	39	-1.0	-50.51	329.25	0.60	-49.91
CCOCCCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004916369	0	36	-1.0	-51.93	310.06	0.07	-51.86
CCOCCCS(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004916370	0	37	-1.0	-49.12	328.43	1.60	-47.52
CC#CCCCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916371	0	38	-1.0	-51.35	335.96	2.91	-48.44
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004916372	0	38	-1.0	-47.73	318.94	-0.33	-48.06
CCOCCCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004916373	0	38	-1.0	-50.38	319.02	2.32	-48.06
CCOCCCS(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004916374	0	40	-1.0	-48.83	331.85	-2.16	-50.99
CCOCCCS(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004916375	0	38	-1.0	-49.82	319.96	0.11	-49.71
CCOCCCS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004916376	0	34	-1.0	-46.71	304.04	-2.44	-49.15
CCOCCCS(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004916377	0	33	-1.0	-46.24	305.08	0.42	-45.82
CCOCCCS(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004916378	0	40	-1.0	-49.21	332.04	-2.43	-51.64
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004916379	0	41	-1.0	-53.09	333.59	0.53	-52.56
C#CCCCCCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916380	0	41	-1.0	-50.41	357.13	3.51	-46.90
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004916381	0	43	-1.0	-50.69	349.59	2.91	-47.78
CCOCCCS(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004916382	0	40	-1.0	-50.09	340.07	0.50	-49.59
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004916383	0	40	-1.0	-50.80	342.30	3.39	-47.41
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004916384	0	40	-1.0	-50.81	342.27	3.39	-47.42
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C(C)CC	REAL250004916385	0	42	-1.0	-49.46	338.11	2.34	-47.12
CCOCCCS(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004916386	0	43	-1.0	-50.66	362.66	1.43	-49.23
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004916387	0	38	-1.0	-51.83	329.71	0.25	-51.58
C=CCC1(C(=O)[N-]S(=O)(=O)CCCOCC)CCC1	REAL250004916388	0	41	-1.0	-50.75	340.85	3.42	-47.33
CCOCCCS(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004916389	0	41	-1.0	-52.53	338.58	0.86	-51.67
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004916390	0	41	-1.0	-47.52	335.40	0.71	-46.81
C#CCCCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916391	0	35	-1.0	-50.50	314.14	1.95	-48.55
CCOCCCS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004916392	0	37	-1.0	-48.98	316.29	1.89	-47.09
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)CC	REAL250004916393	0	39	-1.0	-48.53	321.81	1.88	-46.65
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004916394	0	43	-1.0	-51.07	340.89	2.73	-48.34
CCOCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004916395	0	36	-1.0	-53.66	320.42	1.27	-52.39
CCOCCCS(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004916396	0	38	-1.0	-50.33	332.18	-0.39	-50.72
CCOCCCS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004916397	0	34	-1.0	-54.47	307.63	1.01	-53.46
CCOCCCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004916398	0	34	-1.0	-56.85	304.45	-0.68	-57.53
CCOCCCS(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004916399	0	43	-1.0	-50.58	344.24	2.90	-47.68
CCOCCCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004916400	0	38	-1.0	-47.09	320.72	-0.01	-47.10
CCOCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004916401	0	36	-1.0	-47.02	307.83	1.25	-45.77
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004916402	0	37	-1.0	-49.67	323.73	1.29	-48.38
CCOCCCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004916403	0	41	-1.0	-53.37	333.96	3.08	-50.29
CCOCCCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004916404	0	34	-1.0	-50.47	306.11	0.83	-49.64
CCOCCCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004916405	0	36	-1.0	-47.86	321.57	-0.38	-48.24
CCOCCCS(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004916406	0	40	-1.0	-50.89	334.67	1.83	-49.06
CCOCCCS(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004916407	0	38	-1.0	-56.38	327.36	-0.16	-56.54
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004916408	0	43	-1.0	-51.37	344.06	2.75	-48.62
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004916409	0	38	-1.0	-46.12	325.77	-2.07	-48.19
CCOCCCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004916410	0	37	-1.0	-49.10	315.33	1.79	-47.31
CCOCCCS(=O)(=O)[N-]C(=O)C1=COC(CC)=N1	REAL250004916411	0	36	-1.0	-53.66	323.71	-1.79	-55.45
CCOCCCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004916412	0	41	-1.0	-51.22	337.51	3.01	-48.21
CCOCCCS(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004916413	0	38	-1.0	-58.23	331.55	1.34	-56.89
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004916414	0	43	-1.0	-49.95	342.94	2.90	-47.05
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004916415	0	40	-1.0	-50.80	342.29	3.39	-47.41
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004916416	0	32	-1.0	-50.36	293.83	0.18	-50.18
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004916417	0	37	-1.0	-52.35	315.41	1.86	-50.49
CCOCCCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004916418	0	34	-1.0	-48.45	298.51	1.21	-47.24
CCOCCCS(=O)(=O)[N-]C(=O)C1(COCC)CC1	REAL250004916419	0	41	-1.0	-54.05	348.28	2.09	-51.96
CCOCCCS(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004916420	0	41	-1.0	-54.93	336.90	2.05	-52.88
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916421	0	45	-1.0	-51.62	357.45	2.82	-48.80
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004916422	0	34	-1.0	-49.67	308.49	1.57	-48.10
CCCCC(C)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916423	0	42	-1.0	-49.66	347.03	2.72	-46.94
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004916424	0	33	-1.0	-45.69	296.94	-0.96	-46.65
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004916425	0	41	-1.0	-50.37	331.13	0.68	-49.69
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004916426	0	40	-1.0	-51.94	327.41	0.95	-50.99
CCOCCCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004916427	0	30	-1.0	-51.61	289.43	-0.76	-52.37
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004916428	0	37	-1.0	-40.87	317.84	1.30	-39.57
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004916429	0	40	-1.0	-54.05	330.34	0.95	-53.10
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004916430	0	37	-1.0	-47.25	322.22	1.94	-45.31
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004916431	0	45	0.0	-40.57	347.43	2.23	-38.34
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004916431	1	44	-1.0	-47.49	345.79	0.10	-47.39
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(CC)OC=C1	REAL250004916432	0	37	-1.0	-53.06	325.22	1.72	-51.34
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004916433	0	41	-1.0	-50.81	336.20	0.74	-50.07
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004916434	0	38	-1.0	-58.80	327.36	2.24	-56.56
CCOCCCS(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004916435	0	41	-1.0	-49.93	335.19	0.54	-49.39
CCOCCCS(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004916436	0	33	-1.0	-54.29	309.93	0.44	-53.85
CCOCCCS(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004916437	0	38	-1.0	-49.17	333.85	2.30	-46.87
CCOCCCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004916438	0	33	-1.0	-48.01	299.51	0.92	-47.09
CC=C(CC)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916439	0	37	-1.0	-52.69	316.76	1.95	-50.74
CCOCCCS(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004916440	0	39	-1.0	-51.09	330.68	0.22	-50.87
CCOCCCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004916441	0	36	-1.0	-51.70	312.49	-0.68	-52.38
CCOCCCS(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004916442	0	38	-1.0	-53.01	325.61	1.43	-51.58
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004916443	0	36	-1.0	-50.46	319.76	1.12	-49.34
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004916444	0	36	-1.0	-46.37	315.42	1.28	-45.09
CCOCCCS(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004916445	0	41	-1.0	-50.42	334.98	0.70	-49.72
CCOCCCS(=O)(=O)[N-]C(=O)C(OC)C(C)CC	REAL250004916446	0	43	-1.0	-50.91	352.49	2.50	-48.41
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004916447	0	38	-1.0	-49.24	320.07	-0.01	-49.25
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004916448	0	31	-1.0	-51.73	300.40	0.74	-50.99
CCOCCCS(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004916449	0	35	-1.0	-49.19	320.36	1.74	-47.45
CCOCCCS(=O)(=O)[N-]C(=O)CCC(C)CC	REAL250004916450	0	42	-1.0	-48.96	344.15	2.60	-46.36
CCOCCCS(=O)(=O)[N-]C(=O)C1CCOC1CC	REAL250004916451	0	41	-1.0	-50.56	336.89	0.65	-49.91
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004916452	0	38	-1.0	-50.46	324.91	-0.14	-50.60
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004916453	0	40	-1.0	-50.47	327.17	2.16	-48.31
CCOCCCS(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004916454	0	34	-1.0	-53.83	316.02	1.97	-51.86
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004916455	0	37	-1.0	-53.72	324.64	1.50	-52.22
CCOCCCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004916456	0	31	-1.0	-49.55	289.68	-0.50	-50.05
CCOCCCS(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004916457	0	41	-1.0	-53.69	341.89	1.30	-52.39
CCOCCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004916458	0	33	-1.0	-51.65	301.74	-1.68	-53.33
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004916459	0	37	-1.0	-54.80	329.59	1.63	-53.17
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004916460	0	40	-1.0	-47.80	345.57	2.13	-45.67
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004916461	0	41	-1.0	-49.98	335.73	2.67	-47.31
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004916462	0	34	-1.0	-52.16	312.29	1.90	-50.26
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004916463	0	41	-1.0	-49.36	336.97	3.17	-46.19
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC	REAL250004916464	0	37	-1.0	-51.13	318.66	2.11	-49.02
CCOCCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004916465	0	31	-1.0	-48.33	288.87	0.82	-47.51
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004916466	0	43	-1.0	-51.61	344.42	2.78	-48.83
CCOCCCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004916467	0	31	-1.0	-47.92	301.57	0.72	-47.20
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004916468	0	43	-1.0	-51.12	359.41	3.43	-47.69
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916469	0	39	-1.0	-47.77	334.34	0.52	-47.25
CCOCCCS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004916470	0	42	-1.0	-48.95	347.42	2.72	-46.23
CCOCCCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004916471	0	30	-1.0	-53.62	287.98	-0.36	-53.98
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCC1CC	REAL250004916472	0	43	-1.0	-51.58	344.64	2.91	-48.67
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916473	0	36	-1.0	-54.52	325.94	1.35	-53.17
CCOCCCS(=O)(=O)[N-]C(=O)C=C(C)CC	REAL250004916474	0	37	-1.0	-50.42	316.52	1.91	-48.51
CCOCCCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004916475	0	39	-1.0	-50.30	335.07	0.57	-49.73
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004916476	0	43	-1.0	-51.71	342.18	3.12	-48.59
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004916477	0	36	-1.0	-49.26	328.47	0.89	-48.37
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916478	0	37	-1.0	-49.63	314.55	1.49	-48.14
CCOCCCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004916479	0	35	-1.0	-50.31	320.47	2.02	-48.29
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004916480	0	38	-1.0	-51.39	329.55	2.92	-48.47
CCOCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004916481	0	36	-1.0	-51.81	323.55	-0.84	-52.65
CCOCCCS(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004916482	0	39	-1.0	-56.82	341.02	-3.14	-59.96
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916483	0	40	-1.0	-50.40	334.94	2.18	-48.22
CCOCCCS(=O)(=O)[N-]C(=O)C1CC1CC	REAL250004916484	0	37	-1.0	-50.26	313.19	2.05	-48.21
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004916485	0	36	-1.0	-54.97	313.47	1.31	-53.66
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004916486	0	36	-1.0	-46.22	318.77	-0.10	-46.32
CCOCCCS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004916487	0	34	-1.0	-52.68	307.71	1.17	-51.51
CCOCCCS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004916488	0	38	-1.0	-49.80	326.81	2.52	-47.28
CCOCCCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004916489	0	35	-1.0	-57.35	313.36	1.47	-55.88
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004916490	0	34	-1.0	-52.64	315.81	1.88	-50.76
CCCC(OC)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916491	0	40	-1.0	-50.87	341.12	1.45	-49.42
CCOCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004916492	0	34	-1.0	-59.94	306.85	-0.05	-59.99
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004916493	0	31	-1.0	-56.70	299.27	1.27	-55.43
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004916494	0	43	-1.0	-50.10	352.65	0.80	-49.30
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916495	0	40	-1.0	-50.95	340.16	2.89	-48.06
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004916496	0	30	-1.0	-50.72	289.14	-0.66	-51.38
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004916497	0	41	-1.0	-48.74	334.56	0.72	-48.02
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004916498	0	36	-1.0	-54.29	320.22	-1.78	-56.07
CCOCCCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004916499	0	40	-1.0	-48.95	339.97	3.00	-45.95
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004916500	0	43	-1.0	-46.96	342.25	2.93	-44.03
CCOCCCS(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004916501	0	40	-1.0	-49.32	332.27	2.38	-46.94
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004916502	0	34	-1.0	-53.15	319.79	0.69	-52.46
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004916503	0	38	-1.0	-47.47	327.33	2.16	-45.31
CCOCCCS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004916504	0	37	-1.0	-49.62	317.67	2.09	-47.53
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004916505	0	33	-1.0	-53.87	302.35	-1.52	-55.39
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004916506	0	34	-1.0	-53.29	302.11	1.80	-51.49
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916507	0	38	-1.0	-48.95	329.25	2.18	-46.77
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004916508	0	43	-1.0	-52.65	353.68	0.65	-52.00
CCOCCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004916509	0	35	-1.0	-48.94	305.50	-0.80	-49.74
CCOCCCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004916510	0	37	-1.0	-49.06	324.85	2.00	-47.06
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004916511	0	40	-1.0	-51.22	329.32	2.33	-48.89
CCOCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004916512	0	43	-1.0	-48.47	343.07	2.91	-45.56
CCOCCCS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004916513	0	40	-1.0	-54.06	350.70	2.73	-51.33
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(OCC)C1	REAL250004916514	0	41	-1.0	-49.46	347.29	1.13	-48.33
CCOCCCS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004916515	0	41	-1.0	-52.70	339.57	3.10	-49.60
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004916516	0	35	-1.0	-54.45	315.51	-0.11	-54.56
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004916517	0	39	-1.0	-54.86	323.42	0.33	-54.53
CCOCCCS(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004916518	0	45	-1.0	-48.61	368.92	3.50	-45.11
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004916519	0	41	-1.0	-49.81	333.01	0.80	-49.01
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004916520	0	40	-1.0	-50.01	332.21	2.52	-47.49
CCOCCCS(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004916521	0	43	-1.0	-52.96	351.05	1.89	-51.07
CCOCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004916522	0	37	-1.0	-59.96	325.28	0.59	-59.37
CCOCCCS(=O)(=O)[N-]C(=O)C(CC)CC(C)C	REAL250004916523	0	45	-1.0	-49.31	356.22	3.00	-46.31
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004916524	0	37	-1.0	-49.42	320.30	1.10	-48.32
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004916525	0	43	-1.0	-47.82	350.15	0.89	-46.93
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004916526	0	40	-1.0	-53.54	332.29	2.45	-51.09
CCOCCCS(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004916527	0	37	-1.0	-48.06	326.42	2.12	-45.94
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004916528	0	33	-1.0	-45.13	304.84	1.03	-44.10
CCOCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004916529	0	39	-1.0	-51.09	323.79	2.63	-48.46
CCOCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004916530	0	43	-1.0	-51.27	358.21	1.99	-49.28
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004916531	0	41	-1.0	-50.35	334.66	3.07	-47.28
CCOCCCS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004916532	0	35	-1.0	-51.45	308.32	2.14	-49.31
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004916533	0	34	-1.0	-50.09	306.48	1.53	-48.56
CCOCCCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004916534	0	35	-1.0	-50.30	310.84	1.94	-48.36
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004916535	0	43	-1.0	-49.06	337.21	2.75	-46.31
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004916536	0	40	-1.0	-50.62	333.89	2.51	-48.11
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004916537	0	34	-1.0	-55.25	300.26	1.44	-53.81
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916538	0	40	-1.0	-49.10	332.31	2.00	-47.10
CCOCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004916539	0	41	-1.0	-50.62	340.94	3.02	-47.60
CCOCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004916540	0	37	-1.0	-60.14	328.16	0.81	-59.33
CCOCCCS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004916541	0	31	-1.0	-48.16	282.54	0.73	-47.43
CCOCCCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004916542	0	41	-1.0	-51.46	344.27	3.16	-48.30
CCOCCCS(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004916543	0	35	-1.0	-49.00	305.97	-0.09	-49.09
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004916544	0	36	-1.0	-48.60	312.13	0.84	-47.76
CCOCCCS(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004916545	0	41	-1.0	-49.57	349.06	0.96	-48.61
CCOCCCS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004916546	0	37	-1.0	-58.76	327.40	0.63	-58.13
CCOCCCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004916547	0	37	-1.0	-53.13	315.94	2.08	-51.05
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004916548	0	35	-1.0	-50.51	318.40	0.66	-49.85
CCOCCCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004916549	0	37	-1.0	-49.28	329.21	1.95	-47.33
CCOCCCS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004916550	0	34	-1.0	-53.24	299.76	1.75	-51.49
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004916551	0	43	-1.0	-50.32	348.37	3.04	-47.28
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004916552	0	41	-1.0	-51.69	346.14	3.44	-48.25
CCOCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004916553	0	36	-1.0	-52.44	312.14	-0.13	-52.57
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916554	0	42	-1.0	-50.90	341.51	2.34	-48.56
CCOCCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004916555	0	43	-1.0	-51.12	348.95	2.79	-48.33
CCOCCCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004916556	0	38	-1.0	-49.99	317.85	2.43	-47.56
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004916557	0	41	-1.0	-50.69	334.61	3.00	-47.69
CCOCCCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004916558	0	37	-1.0	-49.87	330.51	2.36	-47.51
CCOCCCS(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004916559	0	37	-1.0	-52.05	326.67	1.64	-50.41
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916560	0	42	-1.0	-48.21	352.32	2.70	-45.51
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004916561	0	40	-1.0	-51.64	328.80	2.11	-49.53
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1CC	REAL250004916562	0	41	-1.0	-54.94	335.60	2.01	-52.93
CCOCCCS(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004916563	0	37	-1.0	-47.14	327.74	2.05	-45.09
CCOCCCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004916564	0	34	-1.0	-57.39	312.95	0.41	-56.98
CCCC=CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916565	0	37	-1.0	-50.93	321.53	2.04	-48.89
CCOCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004916566	0	33	-1.0	-60.36	303.39	0.46	-59.90
CCOCCCS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004916567	0	34	-1.0	-54.17	304.59	0.84	-53.33
CCOCCCS(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004916568	0	38	-1.0	-50.36	328.80	-0.70	-51.06
CCCC(OCC)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916569	0	43	-1.0	-51.74	362.80	2.40	-49.34
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004916570	0	38	-1.0	-49.62	325.46	0.16	-49.46
CCOCCCS(=O)(=O)[N-]C(=O)C(OCC)C1CC1	REAL250004916571	0	41	-1.0	-53.27	349.48	2.64	-50.63
CCOCCCS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004916572	0	33	-1.0	-44.34	291.88	0.67	-43.67
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004916573	0	33	-1.0	-54.15	308.85	0.04	-54.11
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004916574	0	33	-1.0	-49.00	297.79	-3.52	-52.52
CCOCCCS(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004916575	0	37	-1.0	-49.91	327.28	2.44	-47.47
CCOCCCS(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004916575	1	38	0.0	-45.81	330.70	2.96	-42.85
CCOCCCS(=O)(=O)[N-]C(=O)C1(OCC)CCC1	REAL250004916576	0	41	-1.0	-50.51	341.89	1.08	-49.43
CCOCCCS(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004916577	0	41	-1.0	-51.86	344.40	2.07	-49.79
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004916578	0	36	-1.0	-50.20	311.41	0.03	-50.17
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004916579	0	38	-1.0	-50.50	319.62	2.50	-48.00
CCOCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004916580	0	38	-1.0	-51.03	324.01	2.53	-48.50
CCOCCCS(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004916581	0	37	-1.0	-53.23	327.34	0.78	-52.45
CCOCCCS(=O)(=O)[N-]C(=O)C(OCC)C(C)C	REAL250004916582	0	43	-1.0	-52.25	353.81	2.60	-49.65
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004916583	0	40	-1.0	-46.40	331.15	-0.47	-46.87
CCOCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004916584	0	33	-1.0	-47.99	299.47	0.21	-47.78
CCOCCCS(=O)(=O)[N-]C(=O)C1=CON=C1CC	REAL250004916585	0	36	-1.0	-48.34	320.96	0.94	-47.40
CCOCCCS(=O)(=O)[N-]C(=O)C(CC)NC(C)=O	REAL250004916586	0	40	-1.0	-47.03	338.24	-0.97	-48.00
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004916587	0	34	-1.0	-54.93	303.86	1.13	-53.80
CCOCCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004916588	0	36	-1.0	-49.14	317.52	-0.87	-50.01
CCOCCCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004916589	0	41	-1.0	-53.16	334.95	2.99	-50.17
CCOCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004916590	0	37	-1.0	-54.39	321.32	2.18	-52.21
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(C)OCC	REAL250004916591	0	40	-1.0	-53.90	333.66	1.22	-52.68
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004916592	0	41	-1.0	-51.66	344.11	3.32	-48.34
CCOCCCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004916593	0	38	-1.0	-48.32	323.58	0.01	-48.31
CCOCCCS(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004916594	0	41	-1.0	-51.51	337.86	3.38	-48.13
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004916595	0	41	-1.0	-52.06	338.99	2.94	-49.12
CCOCCCS(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004916596	0	40	-1.0	-46.78	337.10	1.62	-45.16
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004916597	0	32	-1.0	-54.17	293.87	-0.71	-54.88
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004916598	0	41	-1.0	-48.21	337.58	0.61	-47.60
CCOCCCS(=O)(=O)[N-]C(=O)C=CCOC	REAL250004916599	0	35	-1.0	-52.25	312.30	-0.46	-52.71
CCOCCCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004916600	0	32	-1.0	-47.15	306.54	0.71	-46.44
CCOCCCS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004916601	0	33	-1.0	-54.94	298.71	0.08	-54.86
CCOCCCS(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004916602	0	41	-1.0	-51.80	344.97	3.37	-48.43
CCOCCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004916603	0	32	-1.0	-53.19	296.66	-2.13	-55.32
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004916604	0	36	-1.0	-52.29	322.78	-1.53	-53.82
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004916605	0	34	-1.0	-53.42	307.31	0.88	-52.54
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004916606	0	38	-1.0	-63.87	324.35	-0.64	-64.51
CCOCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004916607	0	37	-1.0	-51.37	321.28	-2.33	-53.70
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004916608	0	34	-1.0	-51.50	302.11	0.21	-51.29
CCCC(CC)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916609	0	42	-1.0	-49.56	342.95	2.65	-46.91
CCOCCCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004916610	0	39	-1.0	-53.04	340.82	3.63	-49.41
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004916611	0	41	-1.0	-49.72	333.55	2.93	-46.79
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004916612	0	37	-1.0	-51.90	322.09	1.85	-50.05
CCOCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004916613	0	38	-1.0	-48.31	326.51	-1.62	-49.93
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004916614	0	41	-1.0	-49.69	349.87	3.68	-46.01
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916615	0	40	-1.0	-46.65	327.21	2.08	-44.57
CCOCCCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004916616	0	35	-1.0	-52.73	310.30	0.89	-51.84
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004916617	0	38	-1.0	-53.86	322.16	0.96	-52.90
C=C1CCC(C(=O)[N-]S(=O)(=O)CCCOCC)CC1	REAL250004916618	0	41	-1.0	-49.76	339.89	2.87	-46.89
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004916619	0	41	-1.0	-50.78	333.72	1.59	-49.19
CCOCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004916620	0	41	-1.0	-51.46	335.56	3.12	-48.34
CCOCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004916621	0	38	-1.0	-51.06	320.04	2.82	-48.24
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004916622	0	37	-1.0	-57.65	330.83	1.32	-56.33
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004916623	0	41	-1.0	-50.93	337.65	2.75	-48.18
C#CCSCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916624	0	33	-1.0	-51.45	315.66	1.73	-49.72
CCOCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004916625	0	32	-1.0	-59.97	294.46	-0.42	-60.39
CCOCCCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004916626	0	37	-1.0	-48.21	313.79	1.42	-46.79
CCOCCCS(=O)(=O)[N-]C(=O)C1C(C)C1OCC	REAL250004916627	0	41	-1.0	-47.75	347.36	1.22	-46.53
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004916628	0	33	-1.0	-48.46	300.35	0.27	-48.19
CCOCCCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004916629	0	35	-1.0	-46.47	316.30	0.04	-46.43
CCOCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004916630	0	38	-1.0	-53.13	321.33	2.47	-50.66
CCOCCCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004916631	0	41	-1.0	-49.73	337.35	3.02	-46.71
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004916632	0	38	-1.0	-50.96	320.75	2.20	-48.76
CCCCC1(C(=O)[N-]S(=O)(=O)CCCOCC)CC1	REAL250004916633	0	43	-1.0	-52.86	361.25	3.41	-49.45
CCOCCCS(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004916634	0	36	-1.0	-56.99	321.53	1.06	-55.93
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004916635	0	36	-1.0	-50.74	322.30	1.05	-49.69
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916636	0	40	-1.0	-47.74	335.24	2.41	-45.33
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1CC	REAL250004916637	0	41	-1.0	-49.20	341.63	0.79	-48.41
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004916638	0	38	-1.0	-50.45	324.91	-0.14	-50.59
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004916639	0	31	-1.0	-46.96	291.85	0.30	-46.66
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004916640	0	40	-1.0	-52.89	332.75	2.50	-50.39
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004916641	0	38	-1.0	-50.23	320.52	2.18	-48.05
CCOCCCS(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004916642	0	41	-1.0	-51.17	332.99	0.15	-51.02
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004916643	0	36	-1.0	-62.15	321.40	-0.58	-62.73
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004916644	0	35	-1.0	-41.71	311.65	-0.51	-42.22
CCOCCCS(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004916645	0	37	-1.0	-49.76	324.97	-1.80	-51.56
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004916646	0	39	-1.0	-50.69	327.23	0.72	-49.97
CCOCCCS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004916647	0	43	-1.0	-49.18	358.49	3.36	-45.82
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004916648	0	41	-1.0	-55.55	340.64	1.04	-54.51
CCOCCCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004916649	0	41	-1.0	-50.50	329.91	2.86	-47.64
CCOCCCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004916650	0	39	-1.0	-51.91	325.87	0.81	-51.10
CCOCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004916651	0	37	-1.0	-51.82	330.18	1.62	-50.20
CCOCCCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004916652	0	40	-1.0	-49.15	334.82	2.58	-46.57
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004916653	0	34	-1.0	-54.18	296.53	1.25	-52.93
CCOCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004916654	0	38	-1.0	-52.51	335.30	3.38	-49.13
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004916655	0	36	-1.0	-49.35	321.50	0.83	-48.52
CCOCCCS(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004916656	0	38	-1.0	-53.29	326.01	1.38	-51.91
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004916657	0	33	-1.0	-48.00	310.73	0.43	-47.57
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004916658	0	34	-1.0	-51.47	303.84	1.48	-49.99
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004916659	0	36	-1.0	-44.84	310.78	1.18	-43.66
CCOCCCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004916660	0	36	-1.0	-53.15	311.42	1.03	-52.12
CCOCCCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004916661	0	37	-1.0	-52.02	319.79	2.04	-49.98
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916662	0	40	-1.0	-48.93	342.78	2.66	-46.27
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004916663	0	32	-1.0	-45.29	296.86	1.10	-44.19
CCOCCCS(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004916664	0	40	-1.0	-49.83	342.74	0.16	-49.67
CCOCCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004916665	0	35	-1.0	-51.10	315.96	1.06	-50.04
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004916666	0	32	-1.0	-57.98	292.85	0.93	-57.05
C=C(C)CCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916667	0	37	-1.0	-48.56	321.31	1.88	-46.68
CCOCCCS(=O)(=O)[N-]C(=O)C(CC)C(C)C	REAL250004916668	0	42	-1.0	-48.08	335.77	3.01	-45.07
CCOCCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004916669	0	40	-1.0	-50.73	333.04	2.38	-48.35
CCOCCCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004916670	0	36	-1.0	-47.73	321.75	1.07	-46.66
CCOCCCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004916671	0	39	-1.0	-51.81	329.18	0.80	-51.01
CCOCCCS(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004916672	0	38	-1.0	-46.14	326.25	-0.04	-46.18
CCOCCCS(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004916673	0	35	-1.0	-52.90	310.26	2.23	-50.67
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(CC)N=CO1	REAL250004916674	0	36	-1.0	-50.69	319.59	-1.80	-52.49
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004916675	0	33	-1.0	-54.83	305.74	-0.15	-54.98
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004916676	0	43	-1.0	-51.54	347.76	2.59	-48.95
CCOCCCS(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004916677	0	40	-1.0	-48.18	344.42	2.27	-45.91
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004916678	0	34	-1.0	-46.61	298.16	1.25	-45.36
CCOCCCS(=O)(=O)[N-]C(=O)C(F)CC	REAL250004916679	0	33	-1.0	-48.02	293.33	0.70	-47.32
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004916680	0	40	-1.0	-50.92	327.29	2.03	-48.89
CCOCCCS(=O)(=O)[N-]C(=O)C1=CNC=C1CC	REAL250004916681	0	38	-1.0	-59.35	330.11	1.50	-57.85
C#CC1(C(=O)[N-]S(=O)(=O)CCCOCC)CCCC1	REAL250004916682	0	39	-1.0	-51.90	333.55	2.69	-49.21
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004916683	0	38	-1.0	-62.66	327.18	1.82	-60.84
CCOCCCS(=O)(=O)[N-]C(=O)C(CC)CCOC	REAL250004916684	0	43	-1.0	-50.04	355.12	0.93	-49.11
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004916685	0	37	-1.0	-50.59	325.63	0.38	-50.21
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004916686	0	36	-1.0	-50.76	310.02	0.52	-50.24
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004916687	0	38	-1.0	-55.47	328.02	3.10	-52.37
CCOCCCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004916688	0	34	-1.0	-49.35	303.04	-3.29	-52.64
CCOCCCS(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004916689	0	38	-1.0	-50.45	328.16	-1.62	-52.07
CCOCCCS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004916690	0	31	-1.0	-45.69	282.67	0.77	-44.92
CCOCCCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004916691	0	32	-1.0	-50.81	295.68	-0.95	-51.76
CCOCCCS(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004916692	0	40	-1.0	-48.99	339.16	2.66	-46.33
CCOCCCS(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004916693	0	39	-1.0	-50.83	343.89	1.62	-49.21
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004916694	0	39	-1.0	-46.09	330.46	1.36	-44.73
CCCC(CC)CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916695	0	45	-1.0	-49.53	361.34	3.25	-46.28
CCOCCCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004916696	0	35	-1.0	-49.74	321.34	2.29	-47.45
CCOCCCS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004916697	0	35	-1.0	-51.47	310.92	2.08	-49.39
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004916698	0	36	-1.0	-49.70	317.06	-2.78	-52.48
CCOCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004916699	0	34	-1.0	-52.01	313.32	-0.11	-52.12
CCOCCCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004916700	0	37	-1.0	-48.04	322.41	1.91	-46.13
CCOCCCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004916701	0	37	-1.0	-48.24	325.24	2.26	-45.98
CCOCCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004916702	0	33	-1.0	-48.93	297.75	-3.51	-52.44
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004916703	0	33	-1.0	-49.00	297.79	-3.52	-52.52
CCOCCCS(=O)(=O)[N-]C(=O)CC(CC)C1CC1	REAL250004916704	0	43	-1.0	-48.46	350.84	3.26	-45.20
CCOCCCS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004916705	0	38	-1.0	-52.75	326.72	2.79	-49.96
CCOCCCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004916706	0	38	-1.0	-47.05	331.25	0.70	-46.35
CCOCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004916707	0	36	-1.0	-51.09	327.66	1.68	-49.41
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004916708	0	36	-1.0	-47.62	323.38	-1.95	-49.57
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004916709	0	37	-1.0	-56.68	315.55	1.76	-54.92
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004916710	0	43	-1.0	-51.86	348.33	2.91	-48.95
CCOCCCS(=O)(=O)[N-]C(=O)C(C)SCC	REAL250004916711	0	37	-1.0	-51.51	328.34	1.78	-49.73
CCOCCCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004916712	0	39	-1.0	-53.22	330.36	-0.22	-53.44
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004916713	0	43	-1.0	-50.94	349.58	2.90	-48.04
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004916714	0	36	-1.0	-46.70	314.53	1.44	-45.26
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004916715	0	33	-1.0	-46.34	306.13	0.66	-45.68
CCOCCCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004916716	0	36	-1.0	-52.53	327.53	0.03	-52.50
CCOCCCS(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004916717	0	37	-1.0	-52.48	332.79	0.43	-52.05
CCOCCCS(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004916718	0	36	-1.0	-63.08	323.16	1.43	-61.65
CCOCCCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004916719	0	39	-1.0	-47.96	330.27	1.94	-46.02
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916720	0	34	-1.0	-46.99	316.69	1.74	-45.25
CCOCCCS(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004916721	0	43	-1.0	-50.16	352.00	3.23	-46.93
CCOCCCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004916722	0	43	-1.0	-49.06	356.58	3.51	-45.55
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004916723	0	43	0.0	-54.67	346.48	2.21	-52.46
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004916723	1	43	0.0	-54.69	346.49	2.20	-52.49
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916724	0	43	-1.0	-46.91	347.71	2.78	-44.13
CCOCCCS(=O)(=O)[N-]C(=O)CC(CC)OC	REAL250004916725	0	40	-1.0	-50.13	334.60	0.92	-49.21
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004916726	0	39	-1.0	-44.19	330.91	1.31	-42.88
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004916727	0	40	-1.0	-51.36	337.72	2.66	-48.70
CCOCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004916728	0	39	-1.0	-48.93	331.31	0.32	-48.61
CCOCCCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004916729	0	36	-1.0	-52.68	309.49	-0.16	-52.84
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004916730	0	38	-1.0	-49.91	319.37	2.32	-47.59
CCOCCCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004916731	0	36	-1.0	-49.73	316.00	1.03	-48.70
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004916732	0	43	-1.0	-50.71	353.85	3.13	-47.58
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004916733	0	35	-1.0	-48.25	315.00	0.88	-47.37
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004916734	0	37	-1.0	-42.65	322.82	1.28	-41.37
CCOCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004916735	0	38	-1.0	-52.51	335.30	3.38	-49.13
CCOCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004916736	0	39	-1.0	-52.63	331.27	0.36	-52.27
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004916737	0	37	-1.0	-47.01	319.58	1.86	-45.15
CCOCCCS(=O)(=O)[N-]C(=O)CSCC	REAL250004916738	0	34	-1.0	-50.33	309.89	1.21	-49.12
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004916739	0	38	-1.0	-54.29	322.75	1.14	-53.15
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCOCC)=C1	REAL250004916740	0	36	-1.0	-55.78	330.25	3.48	-52.30
CCOCCCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004916741	0	39	-1.0	-53.47	325.71	0.41	-53.06
CCOCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004916742	0	38	-1.0	-50.40	330.81	2.62	-47.78
CCOCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004916743	0	38	-1.0	-46.21	331.25	2.03	-44.18
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004916744	0	41	-1.0	-49.66	337.22	3.03	-46.63
CCOCCCS(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004916745	0	41	-1.0	-49.97	340.22	2.94	-47.03
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H](CC)C(C)C	REAL250004916746	0	45	-1.0	-48.93	348.64	2.74	-46.19
CCOCCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004916747	0	38	-1.0	-50.64	318.96	2.57	-48.07
CCOCCCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004916748	0	39	-1.0	-53.08	335.52	0.75	-52.33
CCC=CC=CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916749	0	38	-1.0	-51.41	335.21	2.70	-48.71
CCOCCCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004916750	0	38	-1.0	-49.78	321.40	2.40	-47.38
CCOCCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004916751	0	39	-1.0	-49.86	336.44	2.35	-47.51
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004916752	0	34	-1.0	-50.86	304.23	-0.58	-51.44
CCOCCCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004916753	0	35	-1.0	-51.58	316.24	-0.70	-52.28
CCOCCCS(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004916754	0	36	-1.0	-50.77	319.75	-0.81	-51.58
CCOCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004916755	0	35	-1.0	-54.10	310.94	1.97	-52.13
CCOCCCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004916756	0	32	-1.0	-52.85	300.89	-0.35	-53.20
CCOCCCS(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004916757	0	35	-1.0	-52.02	317.67	-1.08	-53.10
CCOCCCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004916758	0	41	-1.0	-50.16	337.25	3.17	-46.99
CCOCCCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004916759	0	36	-1.0	-51.40	310.05	0.08	-51.32
C=CC1(C(=O)[N-]S(=O)(=O)CCCOCC)CCC1	REAL250004916760	0	38	-1.0	-52.02	320.42	2.47	-49.55
CCOCCCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004916761	0	39	-1.0	-49.54	325.41	0.29	-49.25
CCOCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004916762	0	38	-1.0	-52.49	323.99	2.49	-50.00
CCOCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004916763	0	37	-1.0	-50.32	330.34	1.65	-48.67
CCOCCCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004916764	0	32	-1.0	-50.85	293.97	0.20	-50.65
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004916765	0	41	-1.0	-47.46	337.95	0.49	-46.97
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004916766	0	34	-1.0	-52.10	298.30	-0.15	-52.25
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004916767	0	38	-1.0	-50.98	318.37	2.42	-48.56
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004916768	0	36	-1.0	-56.76	320.32	1.06	-55.70
CCOCCCS(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004916769	0	41	-1.0	-54.17	342.00	1.43	-52.74
CCOCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004916770	0	37	-1.0	-60.59	326.18	0.42	-60.17
CCCOCCCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004916771	0	43	-1.0	-50.45	363.88	1.49	-48.96
CCOCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004916772	0	39	-1.0	-56.45	337.72	0.86	-55.59
CCOCCCS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004916773	0	41	-1.0	-49.99	332.60	1.45	-48.54
CCOCCCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004916774	0	41	-1.0	-49.93	345.63	3.34	-46.59
CCOCCCS(=O)(=O)[N-]C(=O)C(C)CC(C)CC	REAL250004916775	0	45	-1.0	-49.86	360.92	3.10	-46.76
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004916776	0	31	-1.0	-48.32	288.88	0.82	-47.50
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004916777	0	31	-1.0	-48.34	288.88	0.82	-47.52
CCOCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004916778	0	38	-1.0	-53.10	325.30	2.53	-50.57
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004916779	0	34	-1.0	-56.23	303.73	1.11	-55.12
CCOCCCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004916780	0	37	-1.0	-48.63	317.79	1.95	-46.68
CCOCCCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004916781	0	38	-1.0	-46.26	322.31	-0.07	-46.33
CCOCCCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004916782	0	36	-1.0	-48.77	309.57	-0.32	-49.09
CCOCCCS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004916783	0	37	-1.0	-50.08	308.10	2.01	-48.07
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004916784	0	37	-1.0	-49.05	329.35	2.22	-46.83
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004916785	0	38	-1.0	-52.32	317.88	-0.19	-52.51
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004916786	0	38	-1.0	-56.48	330.52	3.64	-52.84
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004916787	0	34	-1.0	-48.56	302.89	1.58	-46.98
CCOCCCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004916788	0	34	-1.0	-41.99	314.18	0.42	-41.57
CCOCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004916789	0	40	-1.0	-50.83	341.37	1.95	-48.88
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004916790	0	39	-1.0	-52.60	331.94	1.59	-51.01
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004916791	0	41	-1.0	-51.38	335.59	2.73	-48.65
CCOCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004916792	0	41	-1.0	-52.90	338.01	3.17	-49.73
CCOCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004916793	0	39	-1.0	-48.60	330.89	1.97	-46.63
CCOCCCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004916794	0	33	-1.0	-54.65	300.33	1.74	-52.91
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004916795	0	41	-1.0	-46.21	342.47	-1.37	-47.58
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004916796	0	43	0.0	-57.25	350.51	2.34	-54.91
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CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916821	0	30	-1.0	-52.95	293.08	0.47	-52.48
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916822	0	28	-1.0	-59.23	280.52	0.32	-58.91
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916823	0	27	-1.0	-52.00	269.42	0.93	-51.07
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916824	0	32	-1.0	-49.66	293.09	1.96	-47.70
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CCC(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916826	0	29	-1.0	-50.65	276.96	0.73	-49.92
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CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916828	0	29	-1.0	-50.90	278.72	0.62	-50.28
CC(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916829	0	26	-1.0	-50.13	258.83	0.09	-50.04
CCCCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916830	0	29	-1.0	-49.79	281.28	0.97	-48.82
CCCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916831	0	26	-1.0	-49.85	259.78	0.19	-49.66
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COC(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916833	0	27	-1.0	-52.66	271.26	-0.48	-53.14
COC(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916834	0	27	-1.0	-52.66	271.26	-0.48	-53.14
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916835	0	30	-1.0	-52.63	293.13	0.51	-52.12
CCCOCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916836	0	30	-1.0	-52.17	294.39	0.57	-51.60
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916837	0	30	-1.0	-52.75	287.89	0.19	-52.56
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916838	0	32	-1.0	-51.63	292.94	1.11	-50.52
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916839	0	30	-1.0	-51.86	291.13	0.04	-51.82
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916840	0	30	-1.0	-53.12	289.33	1.60	-51.52
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CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916848	0	32	-1.0	-50.72	298.45	1.48	-49.24
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CC1(CC(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC=N2)CC1	REAL250004916871	0	30	-1.0	-49.85	288.73	1.49	-48.36
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004916872	0	32	-1.0	-49.77	294.77	1.45	-48.32
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CCOCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917380	0	28	-1.0	-71.02	262.56	-1.00	-72.02
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CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917382	0	33	-1.0	-68.99	288.55	0.71	-68.28
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CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917389	0	28	-1.0	-71.29	269.60	-0.35	-71.64
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917390	0	31	-1.0	-66.63	294.19	0.77	-65.86
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CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=C1	REAL250004917392	0	31	-1.0	-66.89	290.42	-1.50	-68.39
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CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917394	0	30	-1.0	-67.00	282.10	0.33	-66.67
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CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917396	0	31	-1.0	-71.88	282.79	-0.31	-72.19
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917397	0	34	-1.0	-70.15	305.02	-0.55	-70.70
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917398	0	34	-1.0	-67.02	303.79	-0.57	-67.59
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917399	0	29	-1.0	-78.92	271.26	-0.64	-79.56
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CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C=C1	REAL250004917401	0	31	-1.0	-74.72	287.02	1.72	-73.00
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CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917404	0	28	-1.0	-71.46	259.88	0.11	-71.35
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917405	0	33	-1.0	-68.03	282.51	1.22	-66.81
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917406	0	36	-1.0	-68.58	313.98	1.76	-66.82
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917407	0	31	-1.0	-75.41	288.49	-3.02	-78.43
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CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917409	0	32	-1.0	-69.29	294.08	-0.67	-69.96
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CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917411	0	31	-1.0	-67.52	286.92	-2.84	-70.36
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)O1	REAL250004917412	0	28	-1.0	-74.88	270.26	-0.39	-75.27
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917413	0	29	-1.0	-69.50	285.33	0.53	-68.97
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)OC=C1	REAL250004917414	0	28	-1.0	-74.58	265.92	-0.38	-74.96
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)N1C	REAL250004917415	0	32	-1.0	-74.73	289.86	1.39	-73.34
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CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917417	0	30	-1.0	-68.16	286.72	-0.22	-68.38
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CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917419	0	31	-1.0	-79.70	284.26	-1.34	-81.04
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917420	0	31	-1.0	-70.24	290.79	0.60	-69.64
CSCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917421	0	25	-1.0	-69.57	251.05	-0.92	-70.49
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917422	0	30	-1.0	-69.46	266.66	-0.05	-69.51
CSCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917423	0	28	-1.0	-66.26	272.72	-0.11	-66.37
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917424	0	30	-1.0	-69.74	268.42	-0.16	-69.90
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917425	0	30	-1.0	-68.80	270.99	0.20	-68.60
O=C(CC1CC1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917426	0	28	-1.0	-69.32	259.22	0.04	-69.28
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917427	0	31	-1.0	-69.52	294.01	0.77	-68.75
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CC1	REAL250004917428	0	32	-1.0	-71.72	284.92	1.39	-70.33
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917429	0	32	-1.0	-73.37	283.70	1.11	-72.26
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917430	0	28	-1.0	-71.46	260.93	-1.26	-72.72
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=C1	REAL250004917431	0	31	-1.0	-68.29	286.49	-0.22	-68.51
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917432	0	34	-1.0	-72.42	299.26	0.35	-72.07
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917433	0	34	-1.0	-71.17	300.50	1.50	-69.67
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917434	0	27	-1.0	-84.05	269.52	-4.31	-88.36
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917435	0	28	-1.0	-71.46	260.93	-1.26	-72.72
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CC1	REAL250004917436	0	34	-1.0	-68.58	295.87	1.48	-67.10
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917437	0	31	-1.0	-71.57	282.84	-0.27	-71.84
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917438	0	32	-1.0	-70.68	296.87	0.36	-70.32
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CNC(=O)C1	REAL250004917439	0	29	-1.0	-64.25	268.79	-3.90	-68.15
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917440	0	31	-1.0	-71.08	284.06	-0.20	-71.28
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917441	0	34	-1.0	-68.05	304.66	-0.73	-68.78
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)S1	REAL250004917442	0	27	-1.0	-70.98	274.00	-1.33	-72.31
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917443	0	31	-1.0	-71.69	277.60	-0.58	-72.27
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917444	0	28	-1.0	-67.30	264.84	-0.95	-68.25
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C=N1	REAL250004917445	0	31	-1.0	-72.25	290.80	-0.56	-72.81
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917446	0	33	-1.0	-70.55	282.65	0.33	-70.22
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CCCCCC1	REAL250004917447	0	37	-1.0	-70.69	300.93	1.60	-69.09
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917448	0	31	-1.0	-71.12	280.80	-0.72	-71.84
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917449	0	36	-1.0	-68.52	305.94	1.44	-67.08
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CCCOC1	REAL250004917450	0	32	-1.0	-67.98	281.43	-1.33	-69.31
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1=CSC=N1	REAL250004917451	0	24	-1.0	-76.58	251.63	-2.31	-78.89
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917452	0	31	-1.0	-72.48	279.00	0.83	-71.65
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)N=CO1	REAL250004917453	0	27	-1.0	-75.33	261.16	-3.88	-79.21
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCCC1	REAL250004917454	0	34	-1.0	-71.39	290.67	0.89	-70.50
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1=COC=N1	REAL250004917455	0	24	-1.0	-75.00	243.18	-4.70	-79.70
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917456	0	35	-1.0	-70.48	303.89	1.86	-68.62
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917457	0	31	-1.0	-66.97	281.37	-1.59	-68.56
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917458	0	29	-1.0	-71.04	275.47	-0.43	-71.47
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917459	0	31	-1.0	-73.05	288.46	-0.82	-73.87
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C=N1	REAL250004917460	0	31	-1.0	-72.40	291.83	-0.56	-72.96
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917461	0	34	-1.0	-70.96	305.56	0.58	-70.38
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917462	0	31	-1.0	-67.03	291.13	0.45	-66.58
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917463	0	28	-1.0	-68.23	262.30	-0.02	-68.25
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004917464	0	37	-1.0	-71.03	311.26	1.67	-69.36
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917465	0	31	-1.0	-68.93	281.09	0.98	-67.95
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917466	0	33	-1.0	-68.87	282.56	0.51	-68.36
CC(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C(C)(C)C	REAL250004917467	0	36	-1.0	-67.82	294.45	0.87	-66.95
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917468	0	31	-1.0	-72.58	274.44	-0.82	-73.40
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CC2CCC1O2	REAL250004917469	0	33	-1.0	-67.04	281.87	-1.16	-68.20
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917470	0	33	-1.0	-69.74	288.16	0.70	-69.04
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)N=NN1C	REAL250004917471	0	30	-1.0	-76.20	280.95	-2.44	-78.64
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917472	0	36	-1.0	-69.31	304.72	1.10	-68.21
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CC=CC1	REAL250004917473	0	29	-1.0	-69.91	263.83	0.28	-69.63
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)N=CO1	REAL250004917474	0	30	-1.0	-75.83	282.65	-3.10	-78.93
O=C(CC1CCOC1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917475	0	32	-1.0	-69.27	282.20	-1.29	-70.56
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004917476	0	37	-1.0	-71.27	304.46	1.64	-69.63
CC(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1=CC=CO1	REAL250004917477	0	31	-1.0	-72.43	288.83	0.83	-71.60
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917478	0	31	-1.0	-69.76	275.88	0.73	-69.03
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917479	0	36	-1.0	-67.49	295.41	1.02	-66.47
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917480	0	28	-1.0	-71.45	262.66	0.01	-71.44
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CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917494	0	31	-1.0	-66.64	283.52	-1.31	-67.95
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CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917510	0	28	-1.0	-72.72	258.42	0.01	-72.71
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CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917512	0	36	-1.0	-69.41	298.58	1.19	-68.22
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CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC1	REAL250004917514	0	37	-1.0	-73.37	313.73	1.54	-71.83
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)CC	REAL250004917515	0	34	-1.0	-71.04	297.75	1.45	-69.59
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CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004917517	0	37	-1.0	-69.69	311.73	1.90	-67.79
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004917518	0	35	-1.0	-72.60	303.29	1.91	-70.69
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CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917535	0	31	-1.0	-71.24	287.86	0.58	-70.66
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC1	REAL250004917537	0	32	-1.0	-73.16	282.28	1.21	-71.95
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917538	0	34	-1.0	-71.98	303.60	0.54	-71.44
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917539	0	31	-1.0	-70.69	275.10	0.66	-70.03
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)COC1	REAL250004917541	0	29	-1.0	-65.81	265.50	-2.35	-68.16
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917542	0	34	-1.0	-70.82	287.33	0.90	-69.92
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917543	0	34	-1.0	-72.27	296.87	0.12	-72.15
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COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004917545	0	32	-1.0	-74.53	289.33	-0.27	-74.80
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)OC=N1	REAL250004917546	0	27	-1.0	-70.76	261.03	-3.90	-74.66
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CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917548	0	24	-1.0	-61.76	259.82	-0.19	-61.95
CC(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)=C1CCCC1	REAL250004917549	0	35	-1.0	-73.75	300.79	2.05	-71.70
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CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004917551	0	34	-1.0	-70.77	292.86	1.01	-69.76
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CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917557	0	32	-1.0	-70.99	298.59	1.67	-69.32
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCOC1	REAL250004917558	0	32	-1.0	-67.29	281.56	-1.57	-68.86
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COC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC1	REAL250004917560	0	32	-1.0	-70.18	283.68	-1.42	-71.60
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917561	0	28	-1.0	-66.26	266.65	-3.66	-69.92
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917562	0	27	-1.0	-65.00	267.71	-0.78	-65.78
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917563	0	35	-1.0	-70.16	319.76	2.28	-67.88
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004917564	0	37	-1.0	-70.77	312.49	1.55	-69.22
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917565	0	34	-1.0	-70.57	302.70	-0.74	-71.31
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917566	0	36	-1.0	-69.45	300.74	1.14	-68.31
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917567	0	32	-1.0	-70.01	292.59	-1.12	-71.13
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CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004917570	0	31	-1.0	-68.94	279.22	0.54	-68.40
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917571	0	33	-1.0	-68.70	284.44	0.68	-68.02
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCCCC1	REAL250004917572	0	37	-1.0	-71.05	303.83	1.37	-69.68
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CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004917575	0	32	-1.0	-67.95	295.98	-1.56	-69.51
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CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917578	0	37	-1.0	-71.23	306.86	1.73	-69.50
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CO1	REAL250004917579	0	32	-1.0	-67.00	283.17	-1.39	-68.39
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917580	0	30	-1.0	-67.39	270.47	0.05	-67.34
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917581	0	31	-1.0	-67.72	286.35	0.05	-67.67
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COC(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C(C)C	REAL250004917585	0	34	-1.0	-69.58	297.05	0.75	-68.83
CN1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1=O	REAL250004917586	0	32	-1.0	-74.99	290.95	-1.61	-76.60
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004917587	0	37	-1.0	-71.88	307.43	1.39	-70.49
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CNC(=O)C1	REAL250004917588	0	32	-1.0	-70.11	287.93	-3.25	-73.36
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CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=CO1	REAL250004917590	0	30	-1.0	-75.30	286.65	-3.20	-78.50
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CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)=CS1	REAL250004917922	0	27	-1.0	-55.25	275.19	-1.48	-56.73
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)=CS1	REAL250004917923	0	31	-1.0	-52.51	287.21	0.88	-51.63
CC1=NC(S(=O)(=O)[N-]C(=O)CSCC#N)=CS1	REAL250004917924	0	25	-1.0	-54.29	277.04	-0.47	-54.76
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)=CS1	REAL250004917925	0	28	-1.0	-56.70	274.85	0.70	-56.00
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917926	0	28	-1.0	-47.76	282.65	-4.44	-52.20
CSC(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917927	0	27	-1.0	-53.89	274.76	-0.54	-54.43
CCSCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917928	0	30	-1.0	-49.56	299.36	0.57	-48.99
CC1=NC(S(=O)(=O)[N-]C(=O)C2COCCO2)=CS1	REAL250004917929	0	29	-1.0	-52.96	278.27	-2.16	-55.12
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)=CS1	REAL250004917930	0	29	-1.0	-49.90	287.27	0.15	-49.75
COCCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917931	0	30	-1.0	-53.01	288.33	-1.70	-54.71
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917932	0	30	-1.0	-54.53	287.95	-0.51	-55.04
CCOCCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917933	0	33	-1.0	-53.00	310.18	-0.73	-53.73
CC1=NC(S(=O)(=O)[N-]C(=O)CCOC(C)C)=CS1	REAL250004917934	0	33	-1.0	-49.94	308.95	-0.76	-50.70
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917935	0	28	-1.0	-61.24	276.14	-0.69	-61.93
CC1=NC(S(=O)(=O)[N-]C(=O)COCC2CC2)=CS1	REAL250004917936	0	31	-1.0	-54.39	299.40	0.38	-54.01
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)=CS1	REAL250004917937	0	30	-1.0	-56.87	292.19	1.53	-55.34
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CCCC2)=CS1	REAL250004917938	0	33	-1.0	-52.34	296.65	1.10	-51.24
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC2C)=CS1	REAL250004917939	0	27	-1.0	-53.81	265.05	-0.09	-53.90
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917940	0	32	-1.0	-51.28	287.68	1.03	-50.25
CCCCCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917941	0	35	-1.0	-51.32	319.15	1.57	-49.75
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917942	0	30	-1.0	-58.59	293.95	-3.22	-61.81
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CCCO2)=CS1	REAL250004917943	0	31	-1.0	-57.75	289.25	-0.48	-58.23
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917944	0	31	-1.0	-51.77	299.23	-0.87	-52.64
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)=CS1	REAL250004917945	0	28	-1.0	-47.72	277.17	-0.50	-48.22
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917946	0	30	-1.0	-50.56	292.37	-3.03	-53.59
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)O1	REAL250004917947	0	27	-1.0	-56.95	275.12	-0.44	-57.39
C=CCSCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917948	0	28	-1.0	-52.45	290.49	0.35	-52.10
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)=CS1	REAL250004917949	0	27	-1.0	-56.84	271.10	-0.58	-57.42
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)N1C	REAL250004917950	0	31	-1.0	-57.19	294.15	1.16	-56.03
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917951	0	30	-1.0	-59.72	290.14	-1.52	-61.24
CC1=NC(S(=O)(=O)[N-]C(=O)CSC(C)C)=CS1	REAL250004917952	0	30	-1.0	-53.01	295.96	0.42	-52.59
CSCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917953	0	24	-1.0	-52.22	256.22	-1.11	-53.33
CCC(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917954	0	29	-1.0	-52.37	271.82	-0.24	-52.61
CSCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917955	0	27	-1.0	-49.31	277.89	-0.30	-49.61
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=CS1	REAL250004917956	0	29	-1.0	-52.59	273.59	-0.35	-52.94
CCCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917957	0	29	-1.0	-51.47	276.15	0.01	-51.46
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CC2)=CS1	REAL250004917958	0	27	-1.0	-52.14	264.09	0.00	-52.14
CCCSCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917959	0	30	-1.0	-52.42	299.18	0.58	-51.84
CC(=CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1)C1CC1	REAL250004917960	0	31	-1.0	-53.89	290.75	1.20	-52.69
CC1=NC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)=CS1	REAL250004917961	0	31	-1.0	-55.18	287.86	1.06	-54.12
COC(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917962	0	27	-1.0	-54.29	266.10	-1.46	-55.75
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917963	0	33	-1.0	-54.99	304.43	0.16	-54.83
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917964	0	33	-1.0	-53.42	305.82	1.30	-52.12
CC1=NC(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)=CS1	REAL250004917965	0	26	-1.0	-66.72	274.68	-4.49	-71.21
COC(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917966	0	27	-1.0	-54.29	266.10	-1.46	-55.75
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)=CS1	REAL250004917967	0	33	-1.0	-51.36	301.04	1.27	-50.09
CC1=NC(S(=O)(=O)[N-]C(=O)COC(C)C)=CS1	REAL250004917968	0	30	-1.0	-54.21	288.00	-0.45	-54.66
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917969	0	31	-1.0	-53.46	302.04	0.16	-53.30
CC1=NC(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)=CS1	REAL250004917970	0	28	-1.0	-48.89	273.72	-3.97	-52.86
CCCOCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917971	0	30	-1.0	-53.77	289.23	-0.40	-54.17
COCCCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917972	0	33	-1.0	-51.05	309.82	-0.92	-51.97
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917973	0	30	-1.0	-54.39	282.76	-0.78	-55.17
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)=CS1	REAL250004917974	0	27	-1.0	-50.54	269.72	-1.00	-51.54
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917975	0	32	-1.0	-53.37	287.81	0.15	-53.22
COC(C)CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917976	0	30	-1.0	-53.74	285.97	-0.93	-54.67
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917977	0	35	-1.0	-51.24	311.10	1.25	-49.99
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCCOC2)=CS1	REAL250004917978	0	31	-1.0	-50.64	286.34	-1.40	-52.04
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CSC=N2)=CS1	REAL250004917979	0	23	-1.0	-58.78	256.50	-2.35	-61.13
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917980	0	30	-1.0	-54.80	284.16	0.64	-54.16
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)=CS1	REAL250004917981	0	26	-1.0	-57.65	267.61	-3.88	-61.53
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)=CS1	REAL250004917982	0	33	-1.0	-54.13	295.10	0.90	-53.23
CC1=NC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=CS1	REAL250004917983	0	23	-1.0	-57.36	248.04	-4.74	-62.10
COCC(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917984	0	30	-1.0	-49.79	286.54	-1.79	-51.58
C=CCOCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917985	0	28	-1.0	-53.90	280.63	-0.63	-54.53
CCCCOCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917986	0	33	-1.0	-53.63	310.73	0.38	-53.25
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917987	0	30	-1.0	-49.90	296.30	0.25	-49.65
C=CCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917988	0	27	-1.0	-51.09	267.46	-0.21	-51.30
CC1=NC(S(=O)(=O)[N-]C(=O)CCC2CC2)=CS1	REAL250004917989	0	30	-1.0	-51.56	286.27	0.78	-50.78
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)C)=CS1	REAL250004917990	0	32	-1.0	-51.73	287.71	0.32	-51.41
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)=CS1	REAL250004917991	0	35	-1.0	-50.96	299.63	0.68	-50.28
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917992	0	30	-1.0	-55.38	279.60	-1.02	-56.40
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917993	0	32	-1.0	-52.37	293.32	0.52	-51.85
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)=CS1	REAL250004917994	0	35	-1.0	-51.89	309.88	0.92	-50.97
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=CS1	REAL250004917995	0	28	-1.0	-52.23	268.67	0.24	-51.99
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CCOC2)=CS1	REAL250004917996	0	31	-1.0	-51.77	287.52	-1.49	-53.26
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CCC2)=CS1	REAL250004917997	0	30	-1.0	-52.41	281.06	0.53	-51.88
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917998	0	35	-1.0	-50.36	300.57	0.83	-49.53
CCC=CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004917999	0	27	-1.0	-53.88	267.83	-0.17	-54.05
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)=CS1	REAL250004918000	0	29	-1.0	-53.21	281.99	-0.24	-53.45
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)CC1	REAL250004918001	0	30	-1.0	-54.88	286.00	0.42	-54.46
CC1=NC(S(=O)(=O)[N-]C(=O)CCC2CCC2)=CS1	REAL250004918002	0	33	-1.0	-51.79	302.88	1.31	-50.48
CC1=NC(S(=O)(=O)[N-]C(=O)C2=COCC2)=CS1	REAL250004918003	0	26	-1.0	-54.27	260.91	-1.68	-55.95
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C2CC2)=CS1	REAL250004918004	0	30	-1.0	-51.96	283.65	0.60	-51.36
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)=CS1	REAL250004918005	0	29	-1.0	-59.51	282.67	-0.38	-59.89
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)CCC1	REAL250004918006	0	33	-1.0	-55.17	296.27	0.77	-54.40
CCOCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918007	0	30	-1.0	-49.60	288.69	-1.51	-51.11
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=CS1	REAL250004918008	0	30	-1.0	-53.96	278.41	0.28	-53.68
C=CCCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918009	0	30	-1.0	-51.45	288.96	0.57	-50.88
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)=CS1	REAL250004918010	0	27	-1.0	-47.52	273.12	-0.09	-47.61
CCCC1(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)CC1	REAL250004918011	0	33	-1.0	-55.25	307.86	1.15	-54.10
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=CS1	REAL250004918012	0	28	-1.0	-55.88	271.21	0.34	-55.54
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)=CS1	REAL250004918013	0	28	-1.0	-61.48	279.96	0.35	-61.13
CC1=NC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=CS1	REAL250004918014	0	28	-1.0	-55.64	272.33	0.45	-55.19
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)=CS1	REAL250004918015	0	31	-1.0	-55.98	287.85	-1.39	-57.37
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)COC1	REAL250004918016	0	31	-1.0	-54.30	287.45	-1.63	-55.93
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918017	0	33	-1.0	-52.37	304.31	-1.05	-53.42
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)=CS1	REAL250004918018	0	29	-1.0	-52.61	288.00	-0.35	-52.96
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)=CS1	REAL250004918019	0	29	-1.0	-52.96	282.07	-0.29	-53.25
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918020	0	33	-1.0	-53.45	297.35	1.09	-52.36
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918021	0	27	-1.0	-55.12	263.58	-0.17	-55.29
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)=CS1	REAL250004918022	0	31	-1.0	-54.51	290.99	1.17	-53.34
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918023	0	35	-1.0	-52.03	303.75	1.00	-51.03
CCC(=CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1)CC	REAL250004918024	0	33	-1.0	-53.47	302.92	1.25	-52.22
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2)=CS1	REAL250004918025	0	29	-1.0	-53.74	287.21	-0.29	-54.03
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)=CS1	REAL250004918026	0	33	-1.0	-54.69	297.71	0.88	-53.81
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCSC2)=CS1	REAL250004918027	0	28	-1.0	-47.91	276.32	0.02	-47.89
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(C)C2)=CS1	REAL250004918028	0	30	-1.0	-53.07	279.62	0.35	-52.72
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=CS1	REAL250004918029	0	27	-1.0	-53.83	263.37	-0.09	-53.92
CSC=CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918030	0	25	-1.0	-52.90	268.81	-0.64	-53.54
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=CS1	REAL250004918031	0	30	-1.0	-53.19	280.26	0.45	-52.74
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)=CS1	REAL250004918032	0	29	-1.0	-59.73	288.08	-0.41	-60.14
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918033	0	33	-1.0	-50.34	305.18	-1.14	-51.48
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)=CS1	REAL250004918034	0	27	-1.0	-53.72	273.91	-0.43	-54.15
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918035	0	30	-1.0	-54.22	293.72	0.27	-53.95
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918036	0	30	-1.0	-54.01	293.02	0.39	-53.62
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCCCO2)=CS1	REAL250004918037	0	31	-1.0	-55.75	287.40	-0.16	-55.91
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)=CS1	REAL250004918038	0	31	-1.0	-56.15	289.43	1.05	-55.10
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918039	0	33	-1.0	-54.51	308.77	0.34	-54.17
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=CS1	REAL250004918040	0	30	-1.0	-53.29	280.27	0.46	-52.83
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=CS1	REAL250004918041	0	28	-1.0	-49.41	270.33	-2.42	-51.83
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCCC2C)=CS1	REAL250004918042	0	33	-1.0	-53.46	292.59	0.79	-52.67
CC1=NC(S(=O)(=O)[N-]C(=O)COC(C)(C)C)=CS1	REAL250004918043	0	33	-1.0	-54.76	302.03	-0.06	-54.82
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918044	0	31	-1.0	-51.50	303.43	1.31	-50.19
COCC1(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)CC1	REAL250004918045	0	31	-1.0	-57.02	294.23	-0.32	-57.34
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)=CS1	REAL250004918046	0	26	-1.0	-53.43	265.88	-3.94	-57.37
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918047	0	29	-1.0	-50.58	294.47	-0.96	-51.54
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)=CS1	REAL250004918048	0	33	-1.0	-53.13	297.92	0.98	-52.15
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)=CS1	REAL250004918049	0	27	-1.0	-50.96	278.20	-0.54	-51.50
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)=CS1	REAL250004918050	0	25	-1.0	-48.28	260.70	-1.14	-49.42
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918051	0	35	-1.0	-54.33	303.74	0.62	-53.71
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)=CS1	REAL250004918052	0	29	-1.0	-54.64	277.85	-1.35	-55.99
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918053	0	31	-1.0	-53.89	303.76	1.48	-52.41
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)=CS1	REAL250004918054	0	31	-1.0	-50.25	286.73	-1.77	-52.02
CC1=NC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)=CS1	REAL250004918055	0	31	-1.0	-53.22	287.09	0.87	-52.35
COC1(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)CCC1	REAL250004918056	0	31	-1.0	-53.01	288.86	-1.50	-54.51
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918057	0	27	-1.0	-49.63	271.83	-3.86	-53.49
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918058	0	33	-1.0	-52.98	307.87	-0.93	-53.91
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918059	0	35	-1.0	-52.32	305.88	0.94	-51.38
C#CCCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918060	0	28	-1.0	-52.73	281.93	0.53	-52.20
CC1=NC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=CS1	REAL250004918061	0	30	-1.0	-51.73	284.36	0.48	-51.25
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918062	0	32	-1.0	-51.37	289.60	0.50	-50.87
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=CS1	REAL250004918063	0	27	-1.0	-53.83	265.05	-0.08	-53.91
CC1=NC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)=CS1	REAL250004918064	0	29	-1.0	-56.28	288.22	-0.16	-56.44
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)=CO1	REAL250004918065	0	27	-1.0	-56.11	275.43	-0.43	-56.54
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)=CS1	REAL250004918066	0	27	-1.0	-59.23	272.23	-2.10	-61.33
CC1=NC(S(=O)(=O)[N-]C(=O)C2COC(C)C2)=CS1	REAL250004918067	0	31	-1.0	-49.78	288.07	-1.46	-51.24
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)C(C)C)=CS1	REAL250004918068	0	29	-1.0	-51.70	280.41	-0.24	-51.94
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)=CS1	REAL250004918069	0	27	-1.0	-53.37	273.90	-0.60	-53.97
COC(C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1)C(C)C	REAL250004918070	0	33	-1.0	-54.00	304.97	-0.08	-54.08
CC1=NC(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)=CS1	REAL250004918071	0	30	-1.0	-52.30	283.63	0.37	-51.93
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=CS1	REAL250004918072	0	27	-1.0	-53.83	265.04	-0.09	-53.92
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918073	0	31	-1.0	-60.50	299.35	-0.09	-60.59
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)=CS1	REAL250004918074	0	25	-1.0	-53.67	261.63	-1.24	-54.91
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)=CS1	REAL250004918075	0	30	-1.0	-50.46	282.69	0.41	-50.05
CC1=NC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=CS1	REAL250004918076	0	27	-1.0	-51.99	266.66	-0.26	-52.25
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)=CS1	REAL250004918077	0	27	-1.0	-54.56	278.45	0.15	-54.41
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918078	0	35	-1.0	-52.32	314.82	1.30	-51.02
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)=CS1	REAL250004918079	0	26	-1.0	-46.37	264.74	-2.41	-48.78
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918080	0	33	-1.0	-54.68	295.71	-0.27	-54.95
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NC=CS2)=CS1	REAL250004918081	0	23	-1.0	-55.03	257.23	-2.22	-57.25
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)=CS1	REAL250004918082	0	30	-1.0	-43.95	285.63	-0.03	-43.98
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918083	0	33	-1.0	-56.07	298.13	-0.36	-56.43
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)=CS1	REAL250004918084	0	31	-1.0	-62.07	295.15	0.83	-61.24
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(F)F)=CS1	REAL250004918085	0	26	-1.0	-50.41	267.32	-0.51	-50.92
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918086	0	30	-1.0	-55.33	284.56	0.52	-54.81
CC1=NC(S(=O)(=O)[N-]C(=O)CC2OCCO2)=CS1	REAL250004918087	0	29	-1.0	-54.40	280.28	-2.04	-56.44
COC(C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1)C1CC1	REAL250004918088	0	31	-1.0	-54.25	298.25	0.09	-54.16
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)=CS1	REAL250004918089	0	29	-1.0	-52.33	287.56	-0.32	-52.65
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)=CS1	REAL250004918090	0	29	-1.0	-49.00	283.20	-0.16	-49.16
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)=CS1	REAL250004918091	0	31	-1.0	-51.64	287.40	-1.49	-53.13
CSC1(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)CC1	REAL250004918092	0	28	-1.0	-51.75	287.88	0.38	-51.37
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918093	0	35	-1.0	-51.64	311.95	1.18	-50.46
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)=CS1	REAL250004918094	0	33	-1.0	-53.41	294.85	0.67	-52.74
CC1=NC(S(=O)(=O)[N-]C(=O)COC(F)F)=CS1	REAL250004918095	0	24	-1.0	-51.75	257.47	-1.81	-53.56
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)=CS1	REAL250004918096	0	26	-1.0	-54.58	269.53	-3.11	-57.69
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918097	0	30	-1.0	-53.74	286.44	0.68	-53.06
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=CS1	REAL250004918098	0	24	-1.0	-51.65	256.67	-0.61	-52.26
CC1=NC(S(=O)(=O)[N-]C(=O)CCCC(C)C)=CS1	REAL250004918099	0	35	-1.0	-51.68	315.21	1.30	-50.38
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NSC=C2)=CS1	REAL250004918100	0	23	-1.0	-57.10	255.78	-1.82	-58.92
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918101	0	29	-1.0	-56.22	293.73	0.04	-56.18
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918102	0	30	-1.0	-53.62	284.32	0.52	-53.10
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918103	0	30	-1.0	-52.10	282.34	0.06	-52.04
CC1=NC(S(=O)(=O)[N-]C(=O)CSC2CC2)=CS1	REAL250004918104	0	28	-1.0	-52.58	288.26	0.60	-51.98
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)=CS1	REAL250004918105	0	31	-1.0	-54.09	297.35	1.49	-52.60
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918106	0	33	-1.0	-52.91	302.74	0.75	-52.16
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918107	0	30	-1.0	-53.25	280.97	0.68	-52.57
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)=CS1	REAL250004918108	0	29	-1.0	-57.33	281.26	-0.10	-57.43
CC1=NC(S(=O)(=O)[N-]C(=O)CCCC#N)=CS1	REAL250004918109	0	27	-1.0	-54.89	275.53	-0.26	-55.15
CC1=NC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)=CS1	REAL250004918110	0	28	-1.0	-60.27	281.15	0.09	-60.18
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918111	0	33	-1.0	-54.49	304.27	-0.01	-54.50
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)=CS1	REAL250004918112	0	27	-1.0	-63.22	274.65	-1.50	-64.72
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918113	0	33	-1.0	-53.69	307.94	1.46	-52.23
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN=CS2)=CS1	REAL250004918114	0	23	-1.0	-52.77	256.93	-2.08	-54.85
CC1=NC(S(=O)(=O)[N-]C(=O)CCCC2CC2)=CS1	REAL250004918115	0	33	-1.0	-51.59	307.77	1.57	-50.02
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CC2C)=CS1	REAL250004918116	0	30	-1.0	-52.13	283.43	0.62	-51.51
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)=CS1	REAL250004918117	0	26	-1.0	-57.62	270.15	-2.98	-60.60
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)=CS1	REAL250004918118	0	27	-1.0	-54.59	269.90	0.35	-54.24
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918119	0	31	-1.0	-51.47	297.04	0.74	-50.73
CC1=NC(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)=CS1	REAL250004918120	0	28	-1.0	-50.56	273.34	-2.24	-52.80
CC1=NC(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)=CS1	REAL250004918121	0	30	-1.0	-51.79	292.96	0.53	-51.26
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)=CS1	REAL250004918122	0	33	-1.0	-53.80	297.11	0.91	-52.89
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)=CS1	REAL250004918123	0	28	-1.0	-58.16	283.31	-1.55	-59.71
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)=CS1	REAL250004918124	0	33	-1.0	-52.84	300.00	1.11	-51.73
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])=CS1	REAL250004918125	0	26	-1.0	-47.21	272.62	-0.40	-47.61
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)=CS1	REAL250004918126	0	32	-1.0	-53.82	290.20	1.17	-52.65
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=CS1	REAL250004918127	0	28	-1.0	-54.40	276.12	0.72	-53.68
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)=CS1	REAL250004918128	0	27	-1.0	-52.52	274.27	0.09	-52.43
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)=CS1	REAL250004918129	0	28	-1.0	-53.82	278.64	0.54	-53.28
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=CS1	REAL250004918130	0	27	-1.0	-49.17	269.58	-0.02	-49.19
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918131	0	33	-1.0	-51.78	300.11	0.59	-51.19
CC1=NC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=CS1	REAL250004918132	0	24	-1.0	-51.82	250.65	-0.75	-52.57
COC1(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)CC1	REAL250004918133	0	28	-1.0	-51.89	274.32	-1.62	-53.51
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)=CS1	REAL250004918134	0	29	-1.0	-50.17	280.19	-0.54	-50.71
CC1=NC(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)=CS1	REAL250004918135	0	30	-1.0	-49.03	283.46	0.38	-48.65
CC1=NC(S(=O)(=O)[N-]C(=O)CCCCC#N)=CS1	REAL250004918136	0	30	-1.0	-52.33	297.00	0.53	-51.80
CC1=NC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=CS1	REAL250004918137	0	27	-1.0	-56.56	267.88	0.27	-56.29
CC1=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)=CS1	REAL250004918138	0	29	-1.0	-51.32	279.89	-1.51	-52.83
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918139	0	35	-1.0	-53.54	309.31	0.91	-52.63
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)=CS1	REAL250004918140	0	31	-1.0	-53.59	286.43	1.05	-52.54
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)=CS1	REAL250004918141	0	33	-1.0	-53.82	298.28	0.68	-53.14
CCCC=CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918142	0	30	-1.0	-53.68	289.33	0.61	-53.07
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918143	0	27	-1.0	-56.21	272.37	-0.58	-56.79
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918144	0	31	-1.0	-52.48	296.60	-2.01	-54.49
COC1CC(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)C1	REAL250004918145	0	31	-1.0	-55.58	293.33	-1.30	-56.88
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)CF)=CS1	REAL250004918146	0	26	-1.0	-47.08	259.50	-0.77	-47.85
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)=CS1	REAL250004918147	0	26	-1.0	-49.80	265.85	-4.99	-54.79
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)=CS1	REAL250004918148	0	29	-1.0	-53.02	279.31	-1.38	-54.40
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)=CS1	REAL250004918149	0	31	-1.0	-53.24	287.58	1.07	-52.17
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)=CS1	REAL250004918150	0	31	-1.0	-53.78	291.83	1.09	-52.69
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CON=C2C)=CS1	REAL250004918151	0	26	-1.0	-49.58	267.26	-1.20	-50.78
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)=CS1	REAL250004918152	0	27	-1.0	-52.55	271.79	-0.31	-52.86
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918153	0	33	-1.0	-55.83	301.46	-0.09	-55.92
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)=CS1	REAL250004918154	0	25	-1.0	-57.99	261.66	-2.15	-60.14
COCC=CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918155	0	28	-1.0	-54.39	280.10	-1.89	-56.28
CC1=NC(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)=CS1	REAL250004918156	0	25	-1.0	-48.14	274.33	-0.74	-48.88
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918157	0	26	-1.0	-58.74	266.50	-1.35	-60.09
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)=CS1	REAL250004918158	0	25	-1.0	-55.96	264.46	-3.57	-59.53
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)=C1	REAL250004918159	0	27	-1.0	-56.32	275.10	-0.57	-56.89
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)=CS1	REAL250004918160	0	27	-1.0	-53.55	269.93	-1.20	-54.75
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918161	0	35	-1.0	-51.47	309.18	1.79	-49.68
CC1=NC(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)=CS1	REAL250004918162	0	32	-1.0	-56.09	308.61	2.19	-53.90
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918163	0	33	-1.0	-49.75	295.01	0.75	-49.00
CC1=NC(S(=O)(=O)[N-]C(=O)COC2CC2)=CS1	REAL250004918164	0	28	-1.0	-54.73	278.09	-0.42	-55.15
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)=CS1	REAL250004918165	0	31	-1.0	-55.90	290.09	-0.30	-56.20
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)=CS1	REAL250004918166	0	31	-1.0	-53.55	288.16	1.42	-52.13
C#CCSCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918167	0	26	-1.0	-53.63	283.46	0.31	-53.32
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)=CS1	REAL250004918168	0	25	-1.0	-62.88	262.25	-1.86	-64.74
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)=CS1	REAL250004918169	0	26	-1.0	-51.28	268.15	-1.15	-52.43
CC1=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)=CS1	REAL250004918170	0	31	-1.0	-55.95	289.02	1.02	-54.93
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)=CS1	REAL250004918171	0	31	-1.0	-53.89	288.55	0.77	-53.12
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918172	0	33	-1.0	-51.47	304.03	1.06	-50.41
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)=CS1	REAL250004918173	0	24	-1.0	-50.14	259.64	-1.14	-51.28
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)=CS1	REAL250004918174	0	31	-1.0	-52.91	288.31	0.76	-52.15
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918175	0	30	-1.0	-52.96	292.77	-3.22	-56.18
CC1=NC(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)=CS1	REAL250004918176	0	33	-1.0	-51.77	302.61	1.14	-50.63
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC2F)=CS1	REAL250004918177	0	27	-1.0	-56.92	265.66	-0.22	-57.14
COC1(CC(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)CC1	REAL250004918178	0	31	-1.0	-53.58	293.28	-1.27	-54.85
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=CS1	REAL250004918179	0	27	-1.0	-55.77	271.99	0.01	-55.76
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=CS1	REAL250004918180	0	29	-1.0	-47.50	278.58	-0.26	-47.76
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)=CS1	REAL250004918181	0	29	-1.0	-55.26	279.22	-0.29	-55.55
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)=CS1	REAL250004918182	0	30	-1.0	-54.51	287.67	0.61	-53.90
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918183	0	33	-1.0	-51.56	310.60	1.23	-50.33
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=CS1	REAL250004918184	0	25	-1.0	-47.74	264.96	-0.37	-48.11
CC1=NC(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])=CS1	REAL250004918185	0	28	-1.0	-53.20	283.75	-0.36	-53.56
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=CS1	REAL250004918186	0	25	-1.0	-60.44	260.64	-0.46	-60.90
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918187	0	30	-1.0	-51.19	289.08	0.45	-50.74
CCC(C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1)C(C)C	REAL250004918188	0	35	-1.0	-51.63	304.04	1.56	-50.07
CC(=CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1)C(C)C	REAL250004918189	0	33	-1.0	-53.72	301.14	1.01	-52.71
CC(C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1)=C1CC1	REAL250004918190	0	28	-1.0	-55.64	278.05	0.77	-54.87
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=CS1	REAL250004918191	0	27	-1.0	-53.43	266.53	-0.16	-53.59
CCC(F)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918192	0	26	-1.0	-50.75	261.13	-0.74	-51.49
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)=CS1	REAL250004918193	0	33	-1.0	-54.21	294.20	0.68	-53.53
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918194	0	31	-1.0	-61.72	297.91	0.08	-61.64
C#CC1(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)CCCC1	REAL250004918195	0	32	-1.0	-54.78	301.34	1.25	-53.53
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)=CS1	REAL250004918196	0	31	-1.0	-48.44	299.56	0.65	-47.79
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)=CS1	REAL250004918197	0	29	-1.0	-53.91	277.82	-0.87	-54.78
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918198	0	31	-1.0	-56.86	295.81	1.66	-55.20
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=CS1	REAL250004918199	0	27	-1.0	-52.58	270.83	-4.71	-57.29
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC2F)=CS1	REAL250004918200	0	24	-1.0	-48.73	250.46	-0.67	-49.40
CC1=NC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)=CS1	REAL250004918201	0	25	-1.0	-52.62	263.48	-2.39	-55.01
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918202	0	33	-1.0	-51.65	306.83	1.22	-50.43
CC1=NC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=CS1	REAL250004918203	0	28	-1.0	-54.02	278.71	0.63	-53.39
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)=CS1	REAL250004918204	0	30	-1.0	-50.06	292.70	0.81	-49.25
CC1=NC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)=CS1	REAL250004918205	0	26	-1.0	-50.50	265.58	-4.95	-55.45
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)=CS1	REAL250004918206	0	26	-1.0	-50.49	265.55	-4.93	-55.42
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918207	0	31	-1.0	-55.19	294.51	1.35	-53.84
CC1=NC(S(=O)(=O)[N-]C(=O)CCOC2CC2)=CS1	REAL250004918208	0	31	-1.0	-49.70	299.05	-0.72	-50.42
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)=CS1	REAL250004918209	0	30	-1.0	-59.69	283.09	0.39	-59.30
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918210	0	30	-1.0	-54.17	296.23	0.34	-53.83
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)=CS1	REAL250004918211	0	29	-1.0	-50.67	282.78	0.05	-50.62
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=CS1	REAL250004918212	0	27	-1.0	-53.83	265.05	-0.08	-53.91
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)=CS1	REAL250004918213	0	32	-1.0	-50.06	298.06	0.52	-49.54
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918214	0	27	-1.0	-49.86	284.49	0.32	-49.54
CCC(CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1)OC	REAL250004918215	0	33	-1.0	-52.72	301.76	-0.26	-52.98
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)=CS1	REAL250004918216	0	33	-1.0	-54.03	305.50	1.22	-52.81
CC1=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)=CS1	REAL250004918217	0	29	-1.0	-56.82	277.63	-1.64	-58.46
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)=CS1	REAL250004918218	0	31	-1.0	-52.59	287.09	0.88	-51.71
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)=CS1	REAL250004918219	0	29	-1.0	-52.08	283.80	-0.39	-52.47
CC1=NC(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)=CS1	REAL250004918220	0	28	-1.0	-50.77	282.80	-0.56	-51.33
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)=CS1	REAL250004918221	0	30	-1.0	-45.31	290.62	-0.15	-45.46
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)=CS1	REAL250004918222	0	30	-1.0	-50.14	287.38	0.43	-49.71
CCSCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918223	0	27	-1.0	-52.60	277.68	-0.21	-52.81
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)=CS1	REAL250004918224	0	31	-1.0	-56.12	290.55	-0.16	-56.28
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)=CS1	REAL250004918225	0	31	-1.0	-50.54	299.03	0.66	-49.88
CC1=NC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)=CS1	REAL250004918226	0	31	-1.0	-53.36	286.93	1.15	-52.21
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918227	0	31	-1.0	-54.15	303.01	1.26	-52.89
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)=CS1	REAL250004918228	0	31	-1.0	-52.36	289.19	0.97	-51.39
CC1=NC(S(=O)(=O)[N-]C(=O)CCCCCF)=CS1	REAL250004918229	0	32	-1.0	-52.50	304.24	0.93	-51.57
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)=CS1	REAL250004918230	0	27	-1.0	-51.27	272.25	-1.90	-53.17
CC1=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)=CS1	REAL250004918231	0	28	-1.0	-56.47	278.74	0.51	-55.96
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCCOC2)=CS1	REAL250004918232	0	29	-1.0	-53.85	277.85	-1.34	-55.19
C=CC1(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)CCC1	REAL250004918233	0	31	-1.0	-55.29	288.26	1.03	-54.26
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)=CS1	REAL250004918234	0	31	-1.0	-55.34	291.77	1.03	-54.31
CC1=NC(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)=CS1	REAL250004918235	0	25	-1.0	-51.63	261.76	-1.11	-52.74
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918236	0	27	-1.0	-54.27	266.09	-1.44	-55.71
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)=CS1	REAL250004918237	0	31	-1.0	-54.39	282.05	0.89	-53.50
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)=CS1	REAL250004918238	0	29	-1.0	-60.15	288.12	-0.38	-60.53
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=CS1	REAL250004918239	0	24	-1.0	-51.34	255.16	-0.56	-51.90
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=CS1	REAL250004918240	0	24	-1.0	-51.78	255.16	-0.55	-52.33
CC1=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)=CS1	REAL250004918241	0	31	-1.0	-55.70	293.38	1.04	-54.66
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)=CS1	REAL250004918242	0	27	-1.0	-57.88	271.49	-0.26	-58.14
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)=CS1	REAL250004918243	0	30	-1.0	-50.89	285.40	0.50	-50.39
CC1=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)=CS1	REAL250004918244	0	29	-1.0	-51.68	277.40	-1.75	-53.43
CC1=NC(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)=CS1	REAL250004918245	0	30	-1.0	-54.67	284.56	0.55	-54.12
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)=CS1	REAL250004918246	0	31	-1.0	-54.76	285.35	-1.60	-56.36
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)=CS1	REAL250004918247	0	27	-1.0	-58.87	266.81	0.16	-58.71
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)=CS1	REAL250004918248	0	27	-1.0	-45.30	282.31	-1.05	-46.35
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)=CS1	REAL250004918249	0	32	-1.0	-51.21	298.66	0.55	-50.66
CC1=NC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)=CS1	REAL250004918250	0	26	-1.0	-56.47	268.13	0.31	-56.16
C#CCOCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918251	0	26	-1.0	-55.66	273.51	-0.67	-56.33
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004918252	0	26	-1.0	-55.02	266.54	0.40	-54.62
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=CS1	REAL250004918253	0	25	-1.0	-50.99	257.62	-5.19	-56.18
CC1=NC(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)=CS1	REAL250004918254	0	32	-1.0	-55.25	291.04	1.36	-53.89
CC1=NC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)=CS1	REAL250004918255	0	31	-1.0	-54.15	295.15	1.16	-52.99
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)=CN1C	REAL250004918256	0	31	-1.0	-63.32	299.14	0.83	-62.49
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)O1	REAL250004918257	0	26	-1.0	-53.50	269.91	-3.81	-57.31
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004918258	0	38	-1.0	-52.39	323.87	-1.68	-54.07
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004918259	0	33	-1.0	-53.37	302.94	-1.16	-54.53
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004918260	0	31	-1.0	-55.65	290.39	-1.49	-57.14
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004918261	0	34	-1.0	-56.37	307.97	0.60	-55.77
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004918262	0	36	-1.0	-50.73	308.85	-0.47	-51.20
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004918263	0	40	-1.0	-52.68	332.80	0.76	-51.92
CCCCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918264	0	39	-1.0	-51.00	335.14	0.52	-50.48
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004918265	0	31	-1.0	-55.23	299.13	-0.52	-55.75
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004918266	0	34	-1.0	-54.79	309.02	-0.75	-55.54
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004918267	0	38	-1.0	-52.98	325.70	0.71	-52.27
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004918268	0	31	-1.0	-56.31	290.71	-1.49	-57.80
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004918269	0	34	-1.0	-52.85	296.52	-0.52	-53.37
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004918270	0	37	-1.0	-52.57	313.70	0.06	-52.51
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004918271	0	37	-1.0	-55.08	324.02	1.23	-53.85
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004918272	0	31	-1.0	-54.45	299.46	-0.48	-54.93
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004918273	0	39	-1.0	-49.37	323.53	0.00	-49.37
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004918274	0	36	-1.0	-59.55	325.70	-0.68	-60.23
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004918275	0	37	-1.0	-57.06	329.38	1.27	-55.79
CCOCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918276	0	34	-1.0	-54.00	305.22	-1.59	-55.59
CC(C)=CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918277	0	34	-1.0	-53.20	300.12	-0.54	-53.74
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004918278	0	39	-1.0	-51.19	331.20	0.26	-50.93
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004918279	0	34	-1.0	-55.13	312.66	-1.70	-56.83
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004918280	0	38	-1.0	-52.09	324.66	0.63	-51.46
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004918281	0	32	-1.0	-54.29	314.21	-0.73	-55.02
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004918282	0	35	-1.0	-56.76	312.05	0.46	-56.30
COC(=O)NCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918283	0	35	-1.0	-48.14	320.12	-4.70	-52.84
CSC(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918284	0	34	-1.0	-53.35	311.95	-0.78	-54.13
CCSCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918285	0	37	-1.0	-49.28	336.84	0.32	-48.96
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004918286	0	36	-1.0	-53.33	315.76	-2.53	-55.86
COCCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918287	0	37	-1.0	-52.78	325.81	-1.97	-54.75
CCOC(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918288	0	37	-1.0	-54.60	325.44	-0.88	-55.48
CCOCCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918289	0	40	-1.0	-52.81	347.65	-1.00	-53.81
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004918290	0	40	-1.0	-49.76	346.42	-1.02	-50.78
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004918291	0	35	-1.0	-60.78	313.31	-0.95	-61.73
CC(=O)NCCCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004918292	0	38	-1.0	-54.44	336.87	-0.00	-54.44
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004918293	0	37	-1.0	-56.41	329.37	1.28	-55.13
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004918294	0	40	-1.0	-51.82	333.84	0.79	-51.03
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC1C	REAL250004918295	0	34	-1.0	-53.22	302.23	-0.33	-53.55
CCC(CC)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918296	0	39	-1.0	-51.11	325.52	0.76	-50.35
CCCCCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918297	0	42	-1.0	-50.97	356.62	1.31	-49.66
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004918298	0	37	-1.0	-58.51	331.43	-3.48	-61.99
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004918299	0	38	-1.0	-57.03	326.44	-0.78	-57.81
CCOC1CC1C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918300	0	38	-1.0	-51.17	336.73	-1.12	-52.29
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004918301	0	37	-1.0	-50.11	329.58	-3.28	-53.39
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004918302	0	34	-1.0	-56.37	312.59	-0.67	-57.04
C=CCSCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918303	0	35	-1.0	-52.40	327.98	0.08	-52.32
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004918304	0	34	-1.0	-55.90	308.28	-0.85	-56.75
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004918305	0	37	-1.0	-59.90	328.21	-1.73	-61.63
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004918306	0	37	-1.0	-52.76	333.42	0.15	-52.61
CSCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918307	0	31	-1.0	-52.22	293.40	-1.36	-53.58
CCC(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918308	0	36	-1.0	-51.73	309.01	-0.49	-52.22
CSCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918309	0	34	-1.0	-49.22	315.35	-0.56	-49.78
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004918310	0	36	-1.0	-51.97	311.05	-0.59	-52.56
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)C	REAL250004918311	0	33	-1.0	-51.23	291.19	-1.14	-52.37
CCCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918312	0	36	-1.0	-51.10	313.64	-0.26	-51.36
CCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918313	0	33	-1.0	-51.06	292.12	-1.03	-52.09
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004918314	0	34	-1.0	-51.70	301.58	-0.27	-51.97
CCCSCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918315	0	37	-1.0	-52.18	336.67	0.31	-51.87
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004918316	0	38	-1.0	-53.21	328.22	0.90	-52.31
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004918317	0	38	-1.0	-54.86	325.77	0.79	-54.07
COC(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918318	0	34	-1.0	-54.18	303.58	-1.84	-56.02
CCOC(CC)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918319	0	40	-1.0	-53.62	346.47	-0.02	-53.64
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918320	0	40	-1.0	-52.62	343.31	1.00	-51.62
COC(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918321	0	34	-1.0	-54.18	303.58	-1.84	-56.02
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004918322	0	40	-1.0	-50.84	338.51	0.98	-49.86
CC(=O)NCCCS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004918323	0	37	-1.0	-54.30	325.47	-0.84	-55.14
C=CCCOCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918324	0	38	-1.0	-53.52	339.53	-0.22	-53.74
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004918325	0	35	-1.0	-48.53	311.18	-4.24	-52.77
CCCOCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918326	0	37	-1.0	-53.85	326.71	-0.79	-54.64
COCCCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918327	0	40	-1.0	-50.66	347.31	-1.19	-51.85
CCC(OC)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918328	0	37	-1.0	-52.95	324.64	-0.97	-53.92
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004918329	0	34	-1.0	-51.38	307.21	-1.25	-52.63
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918330	0	39	-1.0	-52.76	324.99	-0.10	-52.86
COC(C)CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918331	0	37	-1.0	-52.97	323.15	-1.25	-54.22
CCCC(C)CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918332	0	42	-1.0	-50.60	348.60	0.95	-49.65
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004918333	0	38	-1.0	-50.50	323.82	-1.65	-52.15
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004918334	0	30	-1.0	-57.96	293.68	-2.58	-60.54
CCC=C(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918335	0	37	-1.0	-54.45	321.63	0.40	-54.05
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004918336	0	33	-1.0	-56.55	304.79	-4.16	-60.71
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004918337	0	40	-1.0	-53.51	333.03	0.59	-52.92
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004918338	0	30	-1.0	-56.52	285.22	-4.97	-61.49
COCC(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918339	0	37	-1.0	-49.59	324.03	-2.05	-51.64
C=CCOCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918340	0	35	-1.0	-54.24	318.10	-1.00	-55.24
CCCCOCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918341	0	40	-1.0	-53.70	348.21	0.00	-53.70
CSCC(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918342	0	37	-1.0	-49.52	333.77	0.00	-49.52
C=CCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918343	0	34	-1.0	-50.74	304.95	-0.48	-51.22
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004918344	0	37	-1.0	-51.15	323.45	0.54	-50.61
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004918345	0	39	-1.0	-51.07	325.19	0.03	-51.04
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004918346	0	42	-1.0	-50.11	337.08	0.35	-49.76
COC(C)(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918347	0	37	-1.0	-55.48	316.78	-1.38	-56.86
CCCC(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918348	0	39	-1.0	-51.92	330.80	0.26	-51.66
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004918349	0	42	-1.0	-51.41	347.35	0.65	-50.76
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004918350	0	35	-1.0	-52.01	305.87	-0.02	-52.03
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004918351	0	38	-1.0	-51.25	324.86	-1.78	-53.03
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004918352	0	37	-1.0	-51.88	318.53	0.27	-51.61
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918353	0	42	-1.0	-49.49	338.04	0.48	-49.01
CCC=CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918354	0	34	-1.0	-53.43	305.01	-0.42	-53.85
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004918355	0	36	-1.0	-52.65	319.48	-0.56	-53.21
CCC1(C(=O)[N-]S(=O)(=O)CCCNC(C)=O)CC1	REAL250004918356	0	37	-1.0	-54.08	323.40	0.19	-53.89
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004918357	0	40	-1.0	-51.33	340.06	1.05	-50.28
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004918358	0	33	-1.0	-53.65	298.09	-1.93	-55.58
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004918359	0	37	-1.0	-51.34	321.12	0.32	-51.02
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004918360	0	36	-1.0	-58.23	320.13	-0.67	-58.90
CCC1(C(=O)[N-]S(=O)(=O)CCCNC(C)=O)CCC1	REAL250004918361	0	40	-1.0	-54.22	334.36	0.50	-53.72
CCOCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918362	0	37	-1.0	-49.47	326.15	-1.76	-51.23
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004918363	0	37	-1.0	-53.37	315.70	0.01	-53.36
C=CCCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918364	0	37	-1.0	-51.07	326.43	0.31	-50.76
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004918365	0	34	-1.0	-47.24	310.31	-0.34	-47.58
CCCC1(C(=O)[N-]S(=O)(=O)CCCNC(C)=O)CC1	REAL250004918366	0	40	-1.0	-54.50	344.73	0.95	-53.55
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004918367	0	35	-1.0	-55.12	308.39	0.12	-55.00
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004918368	0	35	-1.0	-60.76	317.14	0.13	-60.63
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004918369	0	35	-1.0	-54.90	309.79	0.18	-54.72
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004918370	0	38	-1.0	-54.76	325.35	-1.65	-56.41
CCC1(C(=O)[N-]S(=O)(=O)CCCNC(C)=O)COC1	REAL250004918371	0	38	-1.0	-53.28	325.85	-1.90	-55.18
COCC(C)CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918372	0	40	-1.0	-51.83	341.50	-1.35	-53.18
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004918373	0	36	-1.0	-52.32	325.49	-0.61	-52.93
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004918374	0	36	-1.0	-52.74	319.50	-0.59	-53.33
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918375	0	40	-1.0	-52.64	334.52	0.79	-51.85
CC=C(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918376	0	34	-1.0	-54.59	301.05	-0.42	-55.01
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004918377	0	38	-1.0	-53.78	328.48	0.91	-52.87
CCC(CC)CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918378	0	42	-1.0	-51.32	344.82	0.80	-50.52
CCC(=CC(=O)[N-]S(=O)(=O)CCCNC(C)=O)CC	REAL250004918379	0	40	-1.0	-52.42	340.41	0.92	-51.50
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004918380	0	36	-1.0	-53.78	324.70	-0.56	-54.34
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004918381	0	40	-1.0	-54.64	336.48	0.56	-54.08
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004918382	0	35	-1.0	-48.09	315.12	-0.22	-48.31
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004918383	0	37	-1.0	-52.67	318.37	0.13	-52.54
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004918384	0	34	-1.0	-53.15	300.86	-0.34	-53.49
CSC=CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918385	0	32	-1.0	-52.45	305.99	-0.88	-53.33
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004918386	0	37	-1.0	-52.53	317.75	0.14	-52.39
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004918387	0	36	-1.0	-58.86	325.54	-0.65	-59.51
COCC(C)(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918388	0	40	-1.0	-49.97	342.36	-1.39	-51.36
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004918389	0	34	-1.0	-53.54	311.10	-0.68	-54.22
CSC(C)CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918390	0	37	-1.0	-53.13	330.90	-0.01	-53.14
CCC(SC)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918391	0	37	-1.0	-50.06	333.06	-0.06	-50.12
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004918392	0	38	-1.0	-55.72	324.90	-0.54	-56.26
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004918393	0	38	-1.0	-55.23	326.61	0.79	-54.44
CCC(C)OCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918394	0	40	-1.0	-54.55	345.95	-0.03	-54.58
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004918395	0	37	-1.0	-52.49	317.45	0.15	-52.34
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004918396	0	35	-1.0	-54.22	307.30	-2.68	-56.90
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004918397	0	40	-1.0	-52.79	329.78	0.54	-52.25
CC(=O)NCCCS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004918398	0	40	-1.0	-54.88	339.52	-0.46	-55.34
C#CCCCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918399	0	38	-1.0	-51.11	340.90	1.05	-50.06
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CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004918401	0	33	-1.0	-53.06	303.34	-4.22	-57.28
C#CCOCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918402	0	36	-1.0	-50.27	331.93	-1.22	-51.49
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004918403	0	40	-1.0	-52.62	335.34	0.70	-51.92
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004918404	0	32	-1.0	-48.69	298.18	-1.38	-50.07
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918405	0	42	-1.0	-53.46	341.21	0.36	-53.10
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004918406	0	36	-1.0	-54.14	315.32	-1.61	-55.75
CC#CCCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918407	0	38	-1.0	-53.63	341.23	1.22	-52.41
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004918408	0	38	-1.0	-49.95	324.22	-2.03	-51.98
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004918409	0	38	-1.0	-52.73	324.28	0.64	-52.09
COC1(C(=O)[N-]S(=O)(=O)CCCNC(C)=O)CCC1	REAL250004918410	0	38	-1.0	-52.15	324.94	-1.57	-53.72
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004918411	0	34	-1.0	-49.62	309.30	-4.12	-53.74
COC(C)CCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918412	0	40	-1.0	-52.44	345.35	-1.20	-53.64
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918413	0	42	-1.0	-51.15	343.20	0.66	-50.49
C#CCCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918414	0	35	-1.0	-52.67	319.40	0.27	-52.40
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CCC(C)CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918416	0	39	-1.0	-50.79	327.10	0.19	-50.60
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004918417	0	34	-1.0	-53.20	302.23	-0.33	-53.53
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004918418	0	36	-1.0	-55.91	325.68	-0.41	-56.32
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004918419	0	34	-1.0	-56.53	312.92	-0.68	-57.21
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004918420	0	34	-1.0	-59.06	309.71	-2.36	-61.42
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004918421	0	38	-1.0	-49.42	326.01	-1.70	-51.12
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004918422	0	36	-1.0	-51.47	317.16	-0.48	-51.95
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004918423	0	34	-1.0	-52.77	311.09	-0.85	-53.62
COC(C(=O)[N-]S(=O)(=O)CCCNC(C)=O)C(C)C	REAL250004918424	0	40	-1.0	-53.64	342.73	-0.44	-54.08
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004918425	0	37	-1.0	-51.51	320.62	0.10	-51.41
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004918426	0	34	-1.0	-53.30	302.52	-0.34	-53.64
CC(=O)CCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918427	0	38	-1.0	-60.13	336.54	-0.33	-60.46
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004918428	0	32	-1.0	-53.12	299.09	-1.50	-54.62
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004918429	0	37	-1.0	-54.31	320.39	0.18	-54.13
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004918430	0	34	-1.0	-51.03	303.49	-0.47	-51.50
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004918431	0	34	-1.0	-52.12	313.47	-0.11	-52.23
CCCCC(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918432	0	42	-1.0	-51.76	352.31	1.03	-50.73
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004918433	0	33	-1.0	-47.91	302.20	-2.64	-50.55
COC(C)(C)CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918434	0	40	-1.0	-54.08	332.39	-0.72	-54.80
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004918435	0	30	-1.0	-54.27	294.71	-2.45	-56.72
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004918436	0	37	-1.0	-43.45	322.82	-0.38	-43.83
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918437	0	40	-1.0	-51.33	333.67	-1.56	-52.89
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004918438	0	33	-1.0	-50.28	304.80	-0.77	-51.05
CC=C(CC)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918439	0	37	-1.0	-54.75	321.74	0.27	-54.48
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004918440	0	36	-1.0	-54.05	317.47	-2.36	-56.41
COC(C(=O)[N-]S(=O)(=O)CCCNC(C)=O)C1CC1	REAL250004918441	0	38	-1.0	-55.00	330.59	-0.25	-55.25
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004918442	0	36	-1.0	-52.63	324.74	-0.56	-53.19
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004918443	0	38	-1.0	-51.44	325.37	-1.71	-53.15
CSC1(C(=O)[N-]S(=O)(=O)CCCNC(C)=O)CC1	REAL250004918444	0	35	-1.0	-51.62	325.34	0.06	-51.56
CCC(C)CCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918445	0	42	-1.0	-51.24	349.41	0.92	-50.32
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004918446	0	40	-1.0	-52.51	332.45	0.46	-52.05
CC(=O)NCCCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004918447	0	31	-1.0	-52.09	294.94	-2.18	-54.27
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004918448	0	33	-1.0	-54.29	307.02	-3.37	-57.66
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918449	0	37	-1.0	-53.34	323.92	0.43	-52.91
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004918450	0	31	-1.0	-50.80	293.85	-0.86	-51.66
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004918451	0	42	-1.0	-51.20	352.40	1.04	-50.16
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004918452	0	30	-1.0	-56.28	292.95	-2.04	-58.32
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918453	0	36	-1.0	-56.51	331.20	-0.33	-56.84
CCC(C)=CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918454	0	37	-1.0	-52.83	321.81	0.22	-52.61
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CC(=O)NCCCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004918456	0	35	-1.0	-52.56	325.73	0.34	-52.22
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004918457	0	38	-1.0	-53.62	334.82	1.23	-52.39
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CCC1CC1C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918459	0	37	-1.0	-52.45	318.17	0.37	-52.08
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004918460	0	34	-1.0	-54.73	312.97	-0.51	-55.24
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004918461	0	35	-1.0	-59.00	318.60	-0.21	-59.21
CCCC(OC)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918462	0	40	-1.0	-53.06	346.39	-0.23	-53.29
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004918463	0	34	-1.0	-62.45	312.11	-1.73	-64.18
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918464	0	40	-1.0	-53.14	345.45	1.20	-51.94
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004918465	0	30	-1.0	-52.91	294.42	-2.35	-55.26
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004918466	0	40	-1.0	-51.21	345.25	1.31	-49.90
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004918467	0	37	-1.0	-51.76	322.65	0.42	-51.34
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004918468	0	33	-1.0	-56.96	307.61	-3.20	-60.16
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004918469	0	34	-1.0	-55.15	307.37	0.12	-55.03
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918470	0	38	-1.0	-51.12	334.53	0.48	-50.64
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CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004918474	0	40	-1.0	-52.06	337.50	0.83	-51.23
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CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004918477	0	34	-1.0	-52.11	311.76	-0.16	-52.27
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CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004918479	0	34	-1.0	-57.17	305.53	-0.24	-57.41
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CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004918489	0	38	-1.0	-52.14	322.83	0.75	-51.39
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CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004918492	0	34	-1.0	-56.14	309.57	-0.84	-56.98
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CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004918499	0	38	-1.0	-53.05	328.99	0.85	-52.20
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COCC=CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918504	0	35	-1.0	-54.48	317.28	-2.14	-56.62
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004918505	0	32	-1.0	-49.19	311.82	-0.98	-50.17
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004918506	0	33	-1.0	-57.77	303.98	-1.60	-59.37
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004918507	0	32	-1.0	-56.11	301.95	-3.82	-59.93
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004918508	0	34	-1.0	-55.93	312.59	-0.81	-56.74
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004918509	0	34	-1.0	-53.70	307.38	-1.48	-55.18
CCCC(CC)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918510	0	42	-1.0	-51.78	348.22	0.96	-50.82
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918511	0	40	-1.0	-48.90	332.19	0.40	-48.50
CC(=O)NCCCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004918512	0	35	-1.0	-54.91	315.58	-0.80	-55.71
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004918513	0	38	-1.0	-55.87	327.14	-0.71	-56.58
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004918514	0	38	-1.0	-53.01	325.02	1.14	-51.87
C#CCSCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918515	0	33	-1.0	-53.62	320.64	0.05	-53.57
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004918516	0	32	-1.0	-62.28	299.44	-2.10	-64.38
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004918517	0	33	-1.0	-50.71	305.61	-1.41	-52.12
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004918518	0	38	-1.0	-55.13	326.31	0.79	-54.34
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004918519	0	38	-1.0	-53.13	325.73	0.52	-52.61
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918520	0	40	-1.0	-50.08	340.50	0.72	-49.36
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004918521	0	31	-1.0	-49.89	297.11	-1.38	-51.27
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004918522	0	38	-1.0	-52.27	325.80	0.49	-51.78
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918523	0	37	-1.0	-52.58	330.25	-3.49	-56.07
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004918524	0	40	-1.0	-51.42	340.10	0.89	-50.53
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004918525	0	34	-1.0	-56.21	301.79	-0.43	-56.64
COC1(CC(=O)[N-]S(=O)(=O)CCCNC(C)=O)CC1	REAL250004918526	0	38	-1.0	-55.35	331.29	-0.32	-55.67
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004918527	0	34	-1.0	-53.55	309.13	-0.22	-53.77
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004918528	0	36	-1.0	-47.11	315.76	-0.50	-47.61
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004918529	0	36	-1.0	-55.28	316.69	-0.65	-55.93
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004918530	0	37	-1.0	-54.02	325.08	0.35	-53.67
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918531	0	40	-1.0	-51.14	347.76	0.98	-50.16
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004918532	0	32	-1.0	-47.76	302.16	-0.60	-48.36
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004918533	0	35	-1.0	-53.12	320.93	-0.62	-53.74
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004918534	0	32	-1.0	-59.64	298.11	-0.75	-60.39
C=C(C)CCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918535	0	37	-1.0	-50.86	326.26	0.20	-50.66
CCC(C(=O)[N-]S(=O)(=O)CCCNC(C)=O)C(C)C	REAL250004918536	0	42	-1.0	-51.44	340.88	1.11	-50.33
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004918537	0	40	-1.0	-52.97	338.02	0.70	-52.27
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004918538	0	35	-1.0	-55.07	315.24	0.55	-54.52
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004918539	0	34	-1.0	-48.79	303.14	-0.42	-49.21
CCC(F)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918540	0	33	-1.0	-50.42	298.59	-0.98	-51.40
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004918541	0	40	-1.0	-53.03	332.55	0.35	-52.68
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004918542	0	36	-1.0	-53.10	315.28	-1.16	-54.26
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004918543	0	34	-1.0	-52.15	308.32	-4.98	-57.13
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004918544	0	31	-1.0	-48.24	287.65	-0.91	-49.15
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004918545	0	32	-1.0	-52.98	300.97	-2.64	-55.62
CC(C)=CCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918546	0	40	-1.0	-51.23	344.14	0.98	-50.25
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004918547	0	35	-1.0	-53.72	315.90	0.40	-53.32
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004918548	0	37	-1.0	-50.55	330.22	0.58	-49.97
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004918549	0	33	-1.0	-51.03	303.01	-5.19	-56.22
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004918550	0	33	-1.0	-51.06	302.77	-5.20	-56.26
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004918551	0	38	-1.0	-54.84	332.00	1.10	-53.74
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004918552	0	38	-1.0	-49.60	336.51	-0.98	-50.58
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004918553	0	37	-1.0	-58.62	320.82	0.08	-58.54
CCSC(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918554	0	37	-1.0	-53.59	333.62	0.09	-53.50
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004918555	0	34	-1.0	-53.20	302.23	-0.33	-53.53
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004918556	0	39	-1.0	-50.42	335.53	0.26	-50.16
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918557	0	34	-1.0	-49.37	321.97	0.05	-49.32
CCC(CC(=O)[N-]S(=O)(=O)CCCNC(C)=O)OC	REAL250004918558	0	40	-1.0	-52.34	339.04	-0.61	-52.95
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004918559	0	40	-1.0	-53.57	342.99	0.98	-52.59
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004918560	0	36	-1.0	-55.26	314.47	-1.84	-57.10
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004918561	0	38	-1.0	-52.11	324.63	0.63	-51.48
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004918562	0	36	-1.0	-51.79	321.29	-0.66	-52.45
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004918563	0	37	-1.0	-45.15	328.08	-0.40	-45.55
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004918564	0	37	-1.0	-49.41	324.56	0.18	-49.23
CCSCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918565	0	34	-1.0	-52.55	315.17	-0.48	-53.03
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004918566	0	38	-1.0	-56.34	328.01	-0.54	-56.88
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004918567	0	38	-1.0	-52.76	324.24	0.88	-51.88
CCC=CC=CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918568	0	38	-1.0	-53.79	340.19	1.02	-52.77
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004918569	0	38	-1.0	-51.92	326.68	0.71	-51.21
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004918570	0	39	-1.0	-52.09	341.73	0.66	-51.43
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004918571	0	34	-1.0	-53.02	309.52	-2.27	-55.29
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004918572	0	35	-1.0	-56.11	316.22	0.28	-55.83
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004918573	0	36	-1.0	-53.67	315.03	-1.60	-55.27
C=CC1(C(=O)[N-]S(=O)(=O)CCCNC(C)=O)CCC1	REAL250004918574	0	38	-1.0	-53.96	325.71	0.77	-53.19
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004918575	0	38	-1.0	-54.59	329.25	0.81	-53.78
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004918576	0	32	-1.0	-52.83	299.23	-1.48	-54.31
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918577	0	34	-1.0	-54.23	303.56	-1.83	-56.06
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004918578	0	38	-1.0	-53.57	319.91	0.60	-52.97
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004918579	0	36	-1.0	-59.28	325.30	-0.62	-59.90
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004918580	0	31	-1.0	-50.86	294.14	-0.86	-51.72
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004918581	0	31	-1.0	-50.82	294.15	-0.87	-51.69
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004918582	0	38	-1.0	-55.21	330.57	0.85	-54.36
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004918583	0	34	-1.0	-57.86	308.71	-0.57	-58.43
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004918584	0	37	-1.0	-50.93	322.77	0.27	-50.66
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004918585	0	36	-1.0	-51.15	314.83	-2.00	-53.15
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004918586	0	37	-1.0	-52.19	313.36	0.33	-51.86
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004918587	0	38	-1.0	-52.09	321.28	-1.86	-53.95
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004918588	0	34	-1.0	-50.72	308.16	-0.11	-50.83
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004918589	0	39	-1.0	-50.99	335.87	0.30	-50.69
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004918590	0	33	-1.0	-56.59	305.31	0.07	-56.52
C#CCOCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918591	0	33	-1.0	-55.94	311.00	-1.05	-56.99
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004918592	0	33	-1.0	-54.26	304.00	0.11	-54.15
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004918593	0	32	-1.0	-50.80	295.58	-5.08	-55.88
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004918594	0	38	-1.0	-53.64	332.34	0.93	-52.71
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004918595	0	33	-1.0	-53.35	307.40	-4.06	-57.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)O2)O1	REAL250004918596	0	25	-1.0	-49.20	266.61	0.58	-48.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)N=C2)O1	REAL250004918597	0	32	-1.0	-56.36	303.14	1.01	-55.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CSC=C2)O1	REAL250004918598	0	31	-1.0	-48.83	300.89	2.40	-46.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOCC2)O1	REAL250004918599	0	32	-1.0	-50.58	282.72	-0.19	-50.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)S2)O1	REAL250004918600	0	31	-1.0	-54.36	298.41	2.34	-52.02
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)O1	REAL250004918601	0	32	-1.0	-54.29	304.00	2.18	-52.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=C2)O1	REAL250004918602	0	29	-1.0	-51.87	287.99	2.46	-49.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CC(F)=C2)O1	REAL250004918603	0	31	-1.0	-49.70	295.92	2.73	-46.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCCC2)O1	REAL250004918604	0	37	-1.0	-50.46	309.35	2.95	-47.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)SC(C)=C2)O1	REAL250004918605	0	31	-1.0	-53.71	298.29	2.53	-51.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)C=C2)O1	REAL250004918606	0	34	-1.0	-51.29	310.92	3.34	-47.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(F)=C2)O1	REAL250004918607	0	31	-1.0	-51.52	293.83	2.79	-48.73
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C=N1	REAL250004918608	0	31	-1.0	-48.92	294.23	-1.21	-50.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)O1	REAL250004918609	0	35	-1.0	-52.68	295.34	2.52	-50.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2Cl)O1	REAL250004918610	0	28	-1.0	-54.52	279.66	2.59	-51.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)O1	REAL250004918611	0	28	-1.0	-48.60	273.53	2.15	-46.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)C=C2)O1	REAL250004918612	0	28	-1.0	-48.82	283.85	2.60	-46.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)O1	REAL250004918613	0	27	-1.0	-51.62	262.11	0.29	-51.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)O1	REAL250004918614	0	28	-1.0	-49.86	279.74	1.78	-48.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)O1	REAL250004918615	0	25	-1.0	-54.21	249.55	-0.03	-54.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=CS2)O1	REAL250004918616	0	28	-1.0	-52.80	275.22	1.68	-51.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)S2)O1	REAL250004918617	0	28	-1.0	-53.43	280.15	1.79	-51.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(Cl)=C2)O1	REAL250004918618	0	28	-1.0	-51.62	283.87	2.59	-49.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)O1	REAL250004918619	0	29	-1.0	-53.78	282.08	1.36	-52.42
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C=C1	REAL250004918620	0	32	-1.0	-53.08	296.54	1.39	-51.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)O1	REAL250004918621	0	28	-1.0	-58.51	271.69	2.16	-56.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)O1	REAL250004918622	0	28	-1.0	-54.67	267.14	2.08	-52.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2)O1	REAL250004918623	0	34	-1.0	-50.01	310.90	3.47	-46.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)O1	REAL250004918624	0	34	-1.0	-51.12	291.68	2.23	-48.89
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918625	0	33	-1.0	-49.41	293.99	2.01	-47.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)O1	REAL250004918626	0	25	-1.0	-53.49	258.30	0.93	-52.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)O1	REAL250004918627	0	28	-1.0	-53.47	267.88	0.77	-52.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)O1	REAL250004918628	0	32	-1.0	-51.60	284.84	2.22	-49.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)O1	REAL250004918629	0	25	-1.0	-54.05	249.87	-0.03	-54.08
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=C1	REAL250004918630	0	32	-1.0	-56.40	296.62	1.38	-55.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2)O1	REAL250004918631	0	29	-1.0	-48.19	287.94	2.47	-45.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)O1	REAL250004918632	0	31	-1.0	-50.87	273.86	1.57	-49.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)O1	REAL250004918633	0	31	-1.0	-53.77	283.19	2.75	-51.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2C)O1	REAL250004918634	0	34	-1.0	-54.30	304.57	3.41	-50.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C)=C2)O1	REAL250004918635	0	34	-1.0	-55.73	309.94	3.40	-52.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCCC2)O1	REAL250004918636	0	37	-1.0	-49.83	315.20	3.06	-46.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)O1	REAL250004918637	0	28	-1.0	-52.10	273.55	2.15	-49.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=C2)O1	REAL250004918638	0	31	-1.0	-48.12	295.92	2.73	-45.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)O1	REAL250004918639	0	25	-1.0	-52.75	258.32	1.00	-51.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)O1	REAL250004918640	0	33	-1.0	-48.32	282.69	1.57	-46.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=C2)O1	REAL250004918641	0	31	-1.0	-53.97	287.08	0.24	-53.73
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=C1	REAL250004918642	0	34	-1.0	-47.72	313.15	0.46	-47.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2)O1	REAL250004918643	0	30	-1.0	-58.66	284.58	0.78	-57.88
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C=C1	REAL250004918644	0	34	-1.0	-54.15	310.02	3.52	-50.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2C)O1	REAL250004918645	0	34	-1.0	-53.90	304.57	3.42	-50.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2F)O1	REAL250004918646	0	31	-1.0	-54.29	294.93	2.70	-51.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2)O1	REAL250004918647	0	31	-1.0	-55.16	288.54	2.74	-52.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(C)=C2)O1	REAL250004918648	0	34	-1.0	-55.79	305.51	3.28	-52.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCCCC2)O1	REAL250004918649	0	40	-1.0	-49.57	331.69	3.64	-45.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)O1	REAL250004918650	0	33	-1.0	-49.61	290.06	1.74	-47.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)O1	REAL250004918651	0	28	-1.0	-53.25	271.54	-0.25	-53.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)O1	REAL250004918652	0	32	-1.0	-50.48	283.52	2.11	-48.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=C2)O1	REAL250004918653	0	31	-1.0	-53.72	291.39	1.63	-52.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2C)O1	REAL250004918654	0	34	-1.0	-51.47	306.28	3.16	-48.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=CC=CC2=O)O1	REAL250004918655	0	31	-1.0	-60.66	293.68	1.28	-59.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC#N)O1	REAL250004918656	0	26	-1.0	-52.42	273.38	0.75	-51.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)O1	REAL250004918657	0	29	-1.0	-54.56	271.21	1.92	-52.64
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918658	0	29	-1.0	-45.88	279.00	-3.22	-49.10
CSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918659	0	28	-1.0	-51.66	271.11	0.69	-50.97
CCSCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918660	0	31	-1.0	-47.56	295.70	1.80	-45.76
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)O1	REAL250004918661	0	31	-1.0	-54.77	292.95	1.58	-53.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)C=C2)O1	REAL250004918662	0	31	-1.0	-48.39	291.60	0.89	-47.50
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C=NN1C	REAL250004918663	0	34	-1.0	-54.59	309.39	0.97	-53.62
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=C1	REAL250004918664	0	31	-1.0	-48.01	291.65	-0.32	-48.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCCO2)O1	REAL250004918665	0	35	-1.0	-51.52	307.42	0.78	-50.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCO2)O1	REAL250004918666	0	30	-1.0	-50.98	274.62	-0.93	-51.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)O1	REAL250004918667	0	30	-1.0	-47.98	283.61	1.36	-46.62
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918668	0	31	-1.0	-51.06	284.67	-0.48	-51.54
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918669	0	31	-1.0	-52.44	284.30	0.72	-51.72
CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918670	0	34	-1.0	-50.99	306.52	0.48	-50.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC(C)C)O1	REAL250004918671	0	34	-1.0	-47.93	305.30	0.46	-47.47
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918672	0	32	-1.0	-55.66	300.02	-0.32	-55.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)O1	REAL250004918673	0	29	-1.0	-59.13	272.49	0.54	-58.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C([N+](=O)[O-])N2)O1	REAL250004918674	0	28	-1.0	-43.97	284.08	1.29	-42.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=NN2C)O1	REAL250004918675	0	32	-1.0	-50.48	301.88	0.82	-49.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC2CC2)O1	REAL250004918676	0	32	-1.0	-52.26	295.74	1.61	-50.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)O1	REAL250004918677	0	31	-1.0	-54.65	288.53	2.76	-51.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)O1	REAL250004918678	0	34	-1.0	-50.46	292.70	2.32	-48.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2C)O1	REAL250004918679	0	34	-1.0	-54.42	300.01	3.29	-51.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)O1	REAL250004918680	0	28	-1.0	-49.36	279.49	1.61	-47.75
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918681	0	39	-1.0	-49.46	327.02	3.79	-45.67
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918682	0	33	-1.0	-49.41	284.02	2.25	-47.16
CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918683	0	36	-1.0	-49.27	315.49	2.79	-46.48
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918684	0	31	-1.0	-56.49	290.00	-1.99	-58.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCO2)O1	REAL250004918685	0	32	-1.0	-55.42	285.60	0.75	-54.67
COCCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918686	0	32	-1.0	-49.11	307.70	0.08	-49.03
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918687	0	32	-1.0	-49.52	295.58	0.36	-49.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)O1	REAL250004918688	0	29	-1.0	-45.79	273.51	0.73	-45.06
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918689	0	32	-1.0	-45.75	292.31	1.43	-44.32
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918690	0	31	-1.0	-48.15	288.73	-1.81	-49.96
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)O1	REAL250004918691	0	28	-1.0	-54.82	271.47	0.79	-54.03
C=CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918692	0	29	-1.0	-50.42	286.84	1.57	-48.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)O1	REAL250004918693	0	28	-1.0	-54.80	267.44	0.65	-54.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=C2C)O1	REAL250004918694	0	34	-1.0	-56.46	313.08	2.13	-54.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N2C)O1	REAL250004918695	0	32	-1.0	-54.99	290.50	2.39	-52.60
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)O1	REAL250004918696	0	32	-1.0	-55.38	305.13	-0.14	-55.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(F)=CC=C2C)O1	REAL250004918697	0	31	-1.0	-50.89	289.57	2.81	-48.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=NN2)O1	REAL250004918698	0	32	-1.0	-48.22	300.12	0.45	-47.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C(C)=C2)O1	REAL250004918699	0	35	-1.0	-60.78	311.53	2.56	-58.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)O1	REAL250004918700	0	31	-1.0	-49.68	291.66	1.58	-48.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CS2)O1	REAL250004918701	0	31	-1.0	-49.07	301.14	2.56	-46.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)ON=C2C)O1	REAL250004918702	0	30	-1.0	-48.81	288.24	0.81	-48.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CCCC2)O1	REAL250004918703	0	35	-1.0	-52.47	309.02	2.08	-50.39
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918704	0	34	-1.0	-47.94	309.02	-0.99	-48.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)O1	REAL250004918705	0	31	-1.0	-49.40	291.90	0.64	-48.76
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918706	0	31	-1.0	-58.89	286.54	-0.27	-59.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC(C)C)O1	REAL250004918707	0	31	-1.0	-50.94	292.30	1.64	-49.30
CCCCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918708	0	34	-1.0	-50.14	317.02	2.58	-47.56
CSCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918709	0	28	-1.0	-47.40	274.23	0.92	-46.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC(C)(C)C)O1	REAL250004918710	0	34	-1.0	-51.34	308.89	2.12	-49.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=C(C)ON=C2C)O1	REAL250004918711	0	33	-1.0	-50.37	306.64	1.44	-48.93
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918712	0	33	-1.0	-49.13	309.72	1.56	-47.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(Cl)Cl)O1	REAL250004918713	0	25	-1.0	-47.02	273.03	1.49	-45.53
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)S1	REAL250004918714	0	31	-1.0	-53.34	301.64	2.59	-50.75
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918715	0	32	-1.0	-60.25	294.46	2.64	-57.61
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918716	0	39	-1.0	-49.24	336.99	3.57	-45.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C(C)C)=NN2)O1	REAL250004918717	0	34	-1.0	-48.08	310.48	0.22	-47.86
CCCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918718	0	31	-1.0	-50.38	295.53	1.80	-48.58
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C1CC1	REAL250004918719	0	32	-1.0	-51.89	287.10	2.43	-49.46
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=CC=N1	REAL250004918720	0	31	-1.0	-50.89	294.49	-1.22	-52.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CNC(C(N)=O)=C2)O1	REAL250004918721	0	30	-1.0	-62.53	290.67	-3.43	-65.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C2CC2)C2CC2)O1	REAL250004918722	0	36	-1.0	-52.65	310.50	3.60	-49.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)O1	REAL250004918723	0	32	-1.0	-53.46	284.93	2.29	-51.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=NN2C)O1	REAL250004918724	0	31	-1.0	-49.25	288.01	0.80	-48.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CN(C)N=C2)O1	REAL250004918725	0	34	-1.0	-52.04	313.73	1.25	-50.79
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918726	0	34	-1.0	-52.97	300.77	1.38	-51.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OCC(C)C)O1	REAL250004918727	0	37	-1.0	-52.70	325.90	2.20	-50.50
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918728	0	34	-1.0	-51.47	302.16	2.53	-48.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)S2)O1	REAL250004918729	0	31	-1.0	-50.68	301.62	2.57	-48.11
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)SC=C1	REAL250004918730	0	31	-1.0	-53.08	295.70	2.40	-50.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)O1	REAL250004918731	0	27	-1.0	-64.65	271.03	-3.28	-67.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OCC2CC2)O1	REAL250004918732	0	35	-1.0	-52.81	315.73	2.33	-50.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)O1	REAL250004918733	0	34	-1.0	-49.44	297.39	2.50	-46.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCCC2C)O1	REAL250004918734	0	40	-1.0	-50.66	319.75	3.19	-47.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)C)O1	REAL250004918735	0	31	-1.0	-52.07	284.35	0.77	-51.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C2CC2)C2CC2)O1	REAL250004918736	0	38	-1.0	-49.62	328.93	3.98	-45.64
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918737	0	32	-1.0	-51.42	298.38	1.39	-50.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)NC2=O)O1	REAL250004918738	0	31	-1.0	-69.59	291.33	-0.09	-69.68
COCCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918739	0	35	-1.0	-49.76	318.65	-1.02	-50.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)O1	REAL250004918740	0	29	-1.0	-46.75	270.03	-2.74	-49.49
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918741	0	31	-1.0	-51.69	285.57	0.83	-50.86
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918742	0	37	-1.0	-52.27	327.29	2.29	-49.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCCC(C)C)O1	REAL250004918743	0	37	-1.0	-51.49	324.64	2.12	-49.37
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918744	0	34	-1.0	-49.05	306.17	0.30	-48.75
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918745	0	35	-1.0	-52.01	318.61	2.08	-49.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C)S2)O1	REAL250004918746	0	27	-1.0	-51.68	275.23	-0.15	-51.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CSC=N2)O1	REAL250004918747	0	28	-1.0	-55.84	285.86	0.36	-55.48
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918748	0	31	-1.0	-51.04	283.59	0.62	-50.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)O1	REAL250004918749	0	28	-1.0	-48.56	266.07	0.23	-48.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(F)(F)F)CC2)O1	REAL250004918750	0	28	-1.0	-48.47	275.11	1.75	-46.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)O1	REAL250004918751	0	31	-1.0	-52.99	292.32	0.46	-52.53
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918752	0	34	-1.0	-49.51	309.81	1.65	-47.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC(C)=CC=C2)O1	REAL250004918753	0	34	-1.0	-51.57	310.92	3.33	-48.24
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918754	0	33	-1.0	-51.30	284.15	1.37	-49.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCCC2)O1	REAL250004918755	0	37	-1.0	-50.91	302.45	2.64	-48.27
COC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918756	0	31	-1.0	-51.66	282.31	0.31	-51.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCOCC2)O1	REAL250004918757	0	35	-1.0	-50.12	296.52	0.22	-49.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC(C)C2)O1	REAL250004918758	0	40	-1.0	-50.25	330.19	3.56	-46.69
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918759	0	36	-1.0	-49.29	307.45	2.47	-46.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)CC(C)C)O1	REAL250004918760	0	39	-1.0	-49.67	324.81	3.01	-46.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2F)O1	REAL250004918761	0	31	-1.0	-58.49	293.09	2.82	-55.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOC2)O1	REAL250004918762	0	32	-1.0	-48.79	282.69	-0.17	-48.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)O1	REAL250004918763	0	24	-1.0	-56.73	252.84	-1.12	-57.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC3CCC2C3)O1	REAL250004918764	0	38	-1.0	-51.53	314.35	3.25	-48.28
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918765	0	31	-1.0	-52.73	280.51	1.88	-50.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCN2C=CC=N2)O1	REAL250004918766	0	34	-1.0	-56.55	313.40	1.44	-55.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)O1	REAL250004918767	0	27	-1.0	-55.74	263.95	-2.66	-58.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)O1	REAL250004918768	0	34	-1.0	-52.18	291.44	2.13	-50.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN(C)C2=O)O1	REAL250004918769	0	31	-1.0	-72.79	290.49	1.19	-71.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)O1	REAL250004918770	0	24	-1.0	-55.36	244.39	-3.51	-58.87
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918771	0	32	-1.0	-52.29	301.13	-2.59	-54.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)O1	REAL250004918772	0	35	-1.0	-50.91	305.40	2.89	-48.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(C)(C)C)O1	REAL250004918773	0	39	-1.0	-49.77	327.72	2.92	-46.85
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C(C)C	REAL250004918774	0	39	-1.0	-50.60	317.04	2.66	-47.94
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918775	0	31	-1.0	-47.77	282.88	-0.56	-48.33
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918776	0	29	-1.0	-51.86	276.98	0.60	-51.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(C)=C2)O1	REAL250004918777	0	31	-1.0	-49.10	293.81	2.78	-46.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCOCC2)O1	REAL250004918778	0	36	-1.0	-52.05	317.55	1.19	-50.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C)O1	REAL250004918779	0	31	-1.0	-53.94	289.67	0.36	-53.58
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C=N1	REAL250004918780	0	31	-1.0	-53.34	293.06	0.62	-52.72
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C=N1	REAL250004918781	0	30	-1.0	-46.13	289.14	-3.23	-49.36
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918782	0	34	-1.0	-51.57	307.07	1.61	-49.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCOCC2)O1	REAL250004918783	0	35	-1.0	-49.22	300.41	0.56	-48.66
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918784	0	31	-1.0	-47.81	292.64	1.48	-46.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C32)O1	REAL250004918785	0	32	-1.0	-52.69	294.56	3.22	-49.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)O1	REAL250004918786	0	37	-1.0	-51.72	305.98	2.65	-49.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)O1	REAL250004918787	0	31	-1.0	-49.50	282.61	2.01	-47.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)OC=N2)O1	REAL250004918788	0	33	-1.0	-56.72	303.86	-1.29	-58.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)O1	REAL250004918789	0	33	-1.0	-49.73	284.06	1.54	-48.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCSCC2)O1	REAL250004918790	0	32	-1.0	-48.09	291.06	1.96	-46.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C(C)C)C=C2)O1	REAL250004918791	0	34	-1.0	-60.90	310.99	1.09	-59.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC(C)CC2)O1	REAL250004918792	0	40	-1.0	-50.52	323.15	3.34	-47.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)O1	REAL250004918793	0	36	-1.0	-49.10	295.97	1.91	-47.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC2CCCC2)O1	REAL250004918794	0	40	-1.0	-50.86	332.02	3.56	-47.30
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918795	0	31	-1.0	-53.29	275.95	0.21	-53.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)O1	REAL250004918796	0	33	-1.0	-48.36	283.15	0.01	-48.35
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918797	0	33	-1.0	-50.41	289.67	1.74	-48.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=N2)O1	REAL250004918798	0	30	-1.0	-56.71	283.06	-1.22	-57.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CS2)O1	REAL250004918799	0	31	-1.0	-50.55	298.42	2.39	-48.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)O1	REAL250004918800	0	36	-1.0	-49.83	306.23	2.13	-47.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)O1	REAL250004918801	0	29	-1.0	-50.49	265.04	1.46	-49.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2=CSC=C2)O1	REAL250004918802	0	31	-1.0	-50.17	297.51	2.21	-47.96
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)N=CO1	REAL250004918803	0	30	-1.0	-56.08	283.87	-1.91	-57.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCCCC2)O1	REAL250004918804	0	38	-1.0	-51.58	326.61	3.57	-48.01
CSCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918805	0	34	-1.0	-48.78	317.23	2.47	-46.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCOC2)O1	REAL250004918806	0	32	-1.0	-49.80	283.72	-0.27	-50.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)O1	REAL250004918807	0	37	-1.0	-51.77	305.98	2.67	-49.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCCCC2)O1	REAL250004918808	0	40	-1.0	-51.92	313.05	3.10	-48.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)O1	REAL250004918809	0	31	-1.0	-53.01	290.35	1.86	-51.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(F)=C2)O1	REAL250004918810	0	31	-1.0	-51.30	294.95	2.81	-48.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)O1	REAL250004918811	0	31	-1.0	-50.33	277.40	1.75	-48.58
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918812	0	36	-1.0	-48.45	296.92	2.05	-46.40
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)O1	REAL250004918813	0	34	-1.0	-54.24	312.25	2.71	-51.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CCCC2)O1	REAL250004918814	0	40	-1.0	-49.67	336.70	3.83	-45.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)O1	REAL250004918815	0	30	-1.0	-51.17	278.38	0.98	-50.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)O1	REAL250004918816	0	37	-1.0	-51.33	309.72	2.80	-48.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2F)O1	REAL250004918817	0	31	-1.0	-58.00	293.08	2.83	-55.17
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CC1	REAL250004918818	0	31	-1.0	-52.93	282.26	1.65	-51.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2C)O1	REAL250004918819	0	28	-1.0	-52.89	275.19	1.62	-51.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)S2)O1	REAL250004918820	0	26	-1.0	-46.56	279.92	1.58	-44.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C)O2)O1	REAL250004918821	0	31	-1.0	-55.62	289.36	1.48	-54.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)O1	REAL250004918822	0	34	-1.0	-49.83	299.23	2.53	-47.30
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918823	0	35	-1.0	-51.06	319.43	1.06	-50.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)O1	REAL250004918824	0	27	-1.0	-52.28	257.26	-0.45	-52.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)O1	REAL250004918825	0	27	-1.0	-44.68	269.13	0.84	-43.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)O1	REAL250004918826	0	31	-1.0	-50.03	279.99	1.82	-48.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCCCC2)O1	REAL250004918827	0	40	-1.0	-50.40	321.06	3.33	-47.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2=CN(C)N=C2)O1	REAL250004918828	0	34	-1.0	-54.94	311.25	1.00	-53.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)O1	REAL250004918829	0	31	-1.0	-50.67	291.64	1.42	-49.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C)O1	REAL250004918830	0	39	-1.0	-51.66	316.44	2.59	-49.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)O1	REAL250004918831	0	30	-1.0	-57.49	279.02	0.85	-56.64
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCC1	REAL250004918832	0	34	-1.0	-53.10	292.62	2.00	-51.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)O1	REAL250004918833	0	37	-1.0	-52.31	312.04	2.80	-49.51
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918834	0	31	-1.0	-47.63	285.03	-0.28	-47.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCOC2)O1	REAL250004918835	0	35	-1.0	-50.93	304.95	0.46	-50.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C#N)=CS2)O1	REAL250004918836	0	26	-1.0	-49.52	279.25	1.39	-48.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)O1	REAL250004918837	0	31	-1.0	-52.01	274.75	1.51	-50.50
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918838	0	31	-1.0	-49.48	285.31	1.79	-47.69
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)O1	REAL250004918839	0	34	-1.0	-50.05	313.58	2.41	-47.64
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=N1	REAL250004918840	0	31	-1.0	-55.42	295.16	-1.31	-56.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CCOC2)O1	REAL250004918841	0	33	-1.0	-51.38	299.50	-0.53	-51.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)O1	REAL250004918842	0	35	-1.0	-53.56	305.06	2.84	-50.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)O1	REAL250004918843	0	28	-1.0	-45.61	269.47	1.14	-44.47
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CC1	REAL250004918844	0	34	-1.0	-53.41	303.90	2.42	-50.99
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918845	0	39	-1.0	-53.22	316.02	2.32	-50.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)O1	REAL250004918846	0	29	-1.0	-53.77	267.54	1.57	-52.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)O1	REAL250004918847	0	29	-1.0	-59.37	276.31	1.58	-57.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)O1	REAL250004918848	0	29	-1.0	-53.60	268.67	1.68	-51.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCCO2)O1	REAL250004918849	0	35	-1.0	-53.83	303.62	1.62	-52.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)O1	REAL250004918850	0	32	-1.0	-53.74	284.20	-0.16	-53.90
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)COC1	REAL250004918851	0	32	-1.0	-52.29	283.79	-0.40	-52.69
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918852	0	34	-1.0	-50.43	300.67	0.16	-50.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C(C)C)O1	REAL250004918853	0	34	-1.0	-49.37	307.78	1.84	-47.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)O1	REAL250004918854	0	30	-1.0	-50.81	284.34	0.88	-49.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)CC2)O1	REAL250004918855	0	40	-1.0	-51.13	325.65	3.11	-48.02
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918856	0	34	-1.0	-53.61	301.10	3.45	-50.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)O1	REAL250004918857	0	32	-1.0	-50.73	288.51	-1.76	-52.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=NC(C)=NO2)O1	REAL250004918858	0	32	-1.0	-46.99	302.48	-0.94	-47.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)O1	REAL250004918859	0	30	-1.0	-50.84	278.41	0.94	-49.90
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918860	0	34	-1.0	-51.45	293.69	2.32	-49.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)O1	REAL250004918861	0	32	-1.0	-52.41	287.33	2.40	-50.01
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918862	0	36	-1.0	-50.08	300.09	2.23	-47.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)O1	REAL250004918863	0	27	-1.0	-46.76	268.53	0.35	-46.41
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCC1	REAL250004918864	0	37	-1.0	-53.89	317.12	2.81	-51.08
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)CC	REAL250004918865	0	34	-1.0	-51.49	299.27	2.48	-49.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2)O1	REAL250004918866	0	30	-1.0	-51.82	283.56	0.92	-50.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)O1	REAL250004918867	0	37	-1.0	-50.26	313.24	2.94	-47.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)O1	REAL250004918868	0	35	-1.0	-53.09	305.77	2.92	-50.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)O1	REAL250004918869	0	34	-1.0	-53.00	293.74	2.14	-50.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCSC2)O1	REAL250004918870	0	29	-1.0	-46.32	272.35	1.28	-45.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)O1	REAL250004918871	0	30	-1.0	-53.51	284.90	0.88	-52.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)O1	REAL250004918871	1	30	-1.0	-55.26	285.52	0.49	-54.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)O1	REAL250004918872	0	31	-1.0	-50.90	275.97	1.57	-49.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)O2)O1	REAL250004918873	0	31	-1.0	-55.75	291.09	1.40	-54.35
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918874	0	33	-1.0	-47.68	301.30	0.99	-46.69
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918875	0	35	-1.0	-49.52	310.53	3.32	-46.20
CSC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918876	0	26	-1.0	-50.80	265.16	0.59	-50.21
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)O1	REAL250004918877	0	35	-1.0	-54.49	307.79	1.87	-52.62
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCCC1	REAL250004918878	0	37	-1.0	-51.27	304.66	3.28	-47.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC(C)C)CCC2)O1	REAL250004918879	0	40	-1.0	-52.43	326.14	3.46	-48.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2F)O1	REAL250004918880	0	31	-1.0	-59.18	291.99	2.79	-56.39
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918881	0	33	-1.0	-57.50	297.17	1.59	-55.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)O1	REAL250004918882	0	35	-1.0	-49.89	307.66	3.71	-46.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)O1	REAL250004918883	0	31	-1.0	-51.26	276.62	1.68	-49.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)O1	REAL250004918884	0	30	-1.0	-57.75	284.42	0.82	-56.93
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)O1	REAL250004918885	0	31	-1.0	-52.91	292.18	1.62	-51.29
CCCC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C(C)C	REAL250004918886	0	39	-1.0	-49.84	321.67	3.58	-46.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C(C)C)O1	REAL250004918887	0	35	-1.0	-54.93	311.74	3.41	-51.52
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918888	0	31	-1.0	-57.69	292.14	0.04	-57.65
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918889	0	39	-1.0	-50.06	327.24	3.76	-46.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CCCCC2)O1	REAL250004918890	0	40	-1.0	-49.38	317.28	3.19	-46.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2SCCS2)O1	REAL250004918891	0	27	-1.0	-52.96	274.41	1.38	-51.58
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918892	0	34	-1.0	-48.36	301.53	0.08	-48.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)O1	REAL250004918893	0	28	-1.0	-51.88	270.26	0.80	-51.08
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918894	0	31	-1.0	-52.16	290.05	1.50	-50.66
COCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CC1	REAL250004918895	0	35	-1.0	-52.46	316.07	0.71	-51.75
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)N=N1	REAL250004918896	0	33	-1.0	-55.02	309.56	-0.12	-55.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2C)O1	REAL250004918897	0	31	-1.0	-47.97	289.55	2.82	-45.15
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918898	0	31	-1.0	-52.94	290.84	1.35	-51.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2(C)CCC2)O1	REAL250004918899	0	35	-1.0	-53.24	306.69	1.83	-51.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCO2)O1	REAL250004918900	0	32	-1.0	-53.55	283.74	1.07	-52.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)O1	REAL250004918901	0	32	-1.0	-54.01	285.78	2.28	-51.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C(N)=O)O2)O1	REAL250004918902	0	29	-1.0	-48.76	288.19	-3.19	-51.95
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918903	0	34	-1.0	-52.45	305.11	1.57	-50.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)O1	REAL250004918904	0	31	-1.0	-51.20	276.62	1.68	-49.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)O1	REAL250004918905	0	35	-1.0	-53.46	298.10	2.49	-50.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCS2)O1	REAL250004918906	0	32	-1.0	-53.20	292.43	1.97	-51.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)O1	REAL250004918907	0	29	-1.0	-47.36	266.68	-1.19	-48.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)O1	REAL250004918908	0	34	-1.0	-51.71	288.57	2.07	-49.64
COCCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918909	0	35	-1.0	-53.28	319.24	-0.10	-53.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C(C)C2)O1	REAL250004918910	0	36	-1.0	-49.50	314.03	2.00	-47.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)(C)C)O1	REAL250004918911	0	34	-1.0	-52.64	298.38	1.16	-51.48
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918912	0	37	-1.0	-49.63	323.34	0.81	-48.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(=O)NC(C)=C2)O1	REAL250004918913	0	31	-1.0	-56.81	293.56	-0.45	-57.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(F)(F)F)O1	REAL250004918914	0	30	-1.0	-49.83	290.63	1.61	-48.22
CCCC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)CCC	REAL250004918915	0	40	-1.0	-51.81	342.27	4.03	-47.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)CC2C)O1	REAL250004918916	0	36	-1.0	-51.13	313.04	1.74	-49.39
CSC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918917	0	34	-1.0	-50.86	311.97	2.23	-48.63
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918918	0	32	-1.0	-49.50	299.78	2.53	-46.97
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CC1	REAL250004918919	0	32	-1.0	-55.16	290.58	0.90	-54.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C)N=C2C)O1	REAL250004918920	0	32	-1.0	-46.75	295.34	0.68	-46.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)O1	REAL250004918921	0	27	-1.0	-51.44	262.22	-2.71	-54.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C)O2)O1	REAL250004918922	0	30	-1.0	-52.23	284.23	-1.97	-54.20
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918923	0	34	-1.0	-54.25	311.15	1.08	-53.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl)O1	REAL250004918924	0	24	-1.0	-43.94	261.33	0.84	-43.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CN=C2)O1	REAL250004918925	0	33	-1.0	-49.95	305.74	1.69	-48.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC(C)(C)C2)O1	REAL250004918926	0	40	-1.0	-51.73	325.65	3.11	-48.62
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918927	0	32	-1.0	-46.78	299.55	-2.33	-49.11
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)=C1CCCC1	REAL250004918928	0	35	-1.0	-53.92	302.34	3.07	-50.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=C2)O1	REAL250004918929	0	33	-1.0	-48.93	305.78	1.70	-47.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)O1	REAL250004918930	0	33	-1.0	-52.65	305.09	1.70	-50.95
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918931	0	30	-1.0	-48.50	290.81	0.26	-48.24
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918932	0	39	-1.0	-49.31	314.98	2.85	-46.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOC(C)C2)O1	REAL250004918933	0	35	-1.0	-50.76	303.90	0.57	-50.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)O1	REAL250004918934	0	34	-1.0	-51.33	293.17	2.19	-49.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)O1	REAL250004918935	0	28	-1.0	-49.16	274.55	0.68	-48.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)O1	REAL250004918936	0	26	-1.0	-46.33	257.04	0.09	-46.24
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918937	0	36	-1.0	-52.28	300.09	1.84	-50.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)O1	REAL250004918938	0	33	-1.0	-49.45	292.27	0.41	-49.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)O1	REAL250004918939	0	30	-1.0	-52.25	274.20	-0.12	-52.37
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CC1	REAL250004918940	0	31	-1.0	-49.85	292.57	1.40	-48.45
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918941	0	32	-1.0	-51.85	300.10	2.70	-49.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)O1	REAL250004918942	0	32	-1.0	-48.16	283.08	-0.54	-48.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)O1	REAL250004918943	0	32	-1.0	-51.17	283.10	2.13	-49.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2CCOCC2)O1	REAL250004918944	0	34	-1.0	-49.66	295.99	-2.33	-51.99
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCC1	REAL250004918945	0	32	-1.0	-51.28	285.43	-0.20	-51.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C(N)=O)=C2)O1	REAL250004918946	0	29	-1.0	-54.99	288.02	-3.20	-58.19
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918947	0	28	-1.0	-47.77	267.87	-2.62	-50.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCCCC2)O1	REAL250004918948	0	40	-1.0	-49.49	308.04	3.46	-46.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSN=C2C)O1	REAL250004918949	0	27	-1.0	-46.43	269.23	0.25	-46.18
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=NN1C	REAL250004918950	0	34	-1.0	-61.30	312.36	0.95	-60.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCN2C)O1	REAL250004918951	0	34	-1.0	-50.16	296.15	-2.63	-52.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)O1	REAL250004918952	0	35	-1.0	-54.11	297.73	0.36	-53.75
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918953	0	35	-1.0	-50.98	321.28	3.31	-47.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CC(C)C2)O1	REAL250004918954	0	40	-1.0	-51.42	333.34	3.44	-47.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)O1	REAL250004918955	0	37	-1.0	-51.26	313.72	2.72	-48.54
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C=N1	REAL250004918956	0	34	-1.0	-52.73	314.55	1.38	-51.35
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918957	0	34	-1.0	-50.70	304.21	0.29	-50.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)C2=CC=CC=C2)O1	REAL250004918958	0	34	-1.0	-51.68	306.45	3.18	-48.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)C2=CC=CC=C2)O1	REAL250004918959	0	34	-1.0	-51.56	306.44	3.19	-48.37
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918960	0	36	-1.0	-49.92	302.08	2.17	-47.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCOC(C)C)O1	REAL250004918961	0	37	-1.0	-51.11	326.79	1.23	-49.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)N2C)O1	REAL250004918962	0	32	-1.0	-50.60	290.73	-0.31	-50.91
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCC1	REAL250004918963	0	35	-1.0	-51.92	306.85	2.61	-49.31
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCC1	REAL250004918964	0	35	-1.0	-53.23	304.29	1.58	-51.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOC2C)O1	REAL250004918965	0	35	-1.0	-53.42	295.87	1.34	-52.08
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918966	0	29	-1.0	-50.76	278.28	1.75	-49.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)O1	REAL250004918967	0	33	-1.0	-52.65	305.09	1.70	-50.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)O1	REAL250004918968	0	31	-1.0	-49.79	280.50	1.71	-48.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=N2)O1	REAL250004918969	0	32	-1.0	-50.47	300.08	1.49	-48.98
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918970	0	33	-1.0	-49.43	285.96	1.72	-47.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)O1	REAL250004918971	0	37	-1.0	-52.03	305.03	2.56	-49.47
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C=N1	REAL250004918972	0	34	-1.0	-53.28	313.86	1.32	-51.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C(C)C)N=C2)O1	REAL250004918973	0	34	-1.0	-53.22	311.70	1.14	-52.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)O1	REAL250004918974	0	30	-1.0	-54.43	284.56	1.07	-53.36
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C1	REAL250004918975	0	32	-1.0	-50.94	297.41	-0.44	-51.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C)=C2)O1	REAL250004918976	0	28	-1.0	-53.96	271.78	0.79	-53.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)O1	REAL250004918977	0	28	-1.0	-57.52	268.59	-0.88	-58.40
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CC1	REAL250004918978	0	40	-1.0	-50.79	330.75	3.49	-47.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)O1	REAL250004918979	0	37	-1.0	-51.64	312.68	2.85	-48.79
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=NN1C	REAL250004918980	0	32	-1.0	-58.23	294.72	-1.94	-60.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(C)C2)O1	REAL250004918981	0	32	-1.0	-47.98	284.42	-0.23	-48.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)O1	REAL250004918982	0	30	-1.0	-47.46	271.97	1.08	-46.38
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918983	0	31	-1.0	-48.71	287.88	1.08	-47.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)O1	REAL250004918984	0	35	-1.0	-54.03	298.11	2.88	-51.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)O1	REAL250004918985	0	28	-1.0	-51.31	270.25	0.63	-50.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)O1	REAL250004918986	0	30	-1.0	-49.13	285.72	-0.58	-49.71
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C(C)C	REAL250004918987	0	34	-1.0	-52.20	295.62	1.50	-50.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCN(C)C2=O)O1	REAL250004918988	0	32	-1.0	-55.31	292.20	-0.45	-55.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)O1	REAL250004918989	0	37	-1.0	-52.41	308.67	2.56	-49.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)O1	REAL250004918990	0	32	-1.0	-53.15	289.44	-2.22	-55.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CC=NN2C)O1	REAL250004918991	0	34	-1.0	-48.72	311.17	1.02	-47.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)O1	REAL250004918992	0	31	-1.0	-49.76	279.97	1.59	-48.17
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=CO1	REAL250004918993	0	30	-1.0	-55.33	287.86	-2.01	-57.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)O1	REAL250004918994	0	35	-1.0	-51.92	301.65	2.84	-49.08
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004918995	0	32	-1.0	-58.45	295.70	1.14	-57.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC2C)O1	REAL250004918996	0	37	-1.0	-50.80	313.61	2.90	-47.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC=C2)O1	REAL250004918997	0	34	-1.0	-51.68	306.45	3.18	-48.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)O1	REAL250004918998	0	26	-1.0	-51.84	257.97	-0.02	-51.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C)=N2)O1	REAL250004918999	0	33	-1.0	-58.98	306.08	1.44	-57.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)O1	REAL250004919000	0	31	-1.0	-50.56	279.04	1.64	-48.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)O1	REAL250004919001	0	28	-1.0	-50.03	262.69	1.00	-49.03
CCOCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CC1	REAL250004919002	0	35	-1.0	-55.51	312.44	1.87	-53.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2OC(C)CC2C)O1	REAL250004919003	0	35	-1.0	-54.95	301.07	1.97	-52.98
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919004	0	40	-1.0	-51.35	326.01	3.42	-47.93
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919005	0	39	-1.0	-52.53	321.59	2.61	-49.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)O1	REAL250004919006	0	28	-1.0	-50.73	272.63	1.36	-49.37
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919007	0	36	-1.0	-50.29	311.17	2.52	-47.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)O1	REAL250004919008	0	27	-1.0	-44.43	261.08	-1.18	-45.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCOCC2)O1	REAL250004919009	0	35	-1.0	-49.56	294.24	0.35	-49.21
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919010	0	34	-1.0	-52.89	292.05	0.96	-51.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)O1	REAL250004919011	0	24	-1.0	-53.05	253.57	-0.99	-54.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C#N)=C2)O1	REAL250004919012	0	29	-1.0	-44.88	290.10	1.34	-43.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)O1	REAL250004919013	0	31	-1.0	-42.25	281.98	1.18	-41.07
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919014	0	34	-1.0	-54.09	294.48	0.86	-53.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)C2)O1	REAL250004919015	0	31	-1.0	-50.79	285.42	1.73	-49.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)O1	REAL250004919016	0	39	0.0	-42.12	313.10	2.09	-40.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C)O1	REAL250004919016	1	38	-1.0	-51.93	316.04	0.22	-51.71
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C=CO1	REAL250004919017	0	31	-1.0	-53.82	289.35	1.55	-52.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCOC2)O1	REAL250004919018	0	35	-1.0	-51.53	300.33	0.58	-50.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CN=CC=N2)O1	REAL250004919019	0	32	-1.0	-51.33	299.89	-0.17	-51.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)O1	REAL250004919020	0	32	-1.0	-60.06	291.50	2.05	-58.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOCC2C)O1	REAL250004919021	0	35	-1.0	-50.63	299.29	0.37	-50.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NSC(C)=C2)O1	REAL250004919022	0	27	-1.0	-55.67	274.07	0.23	-55.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)OC=C2)O1	REAL250004919023	0	34	-1.0	-54.56	309.35	2.18	-52.38
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=C1	REAL250004919024	0	33	-1.0	-51.66	305.04	1.69	-49.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C3CC3)=N2)O1	REAL250004919025	0	31	-1.0	-55.74	297.84	-1.20	-56.94
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCC1	REAL250004919026	0	32	-1.0	-50.36	298.81	2.04	-48.32
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)O1	REAL250004919027	0	30	-1.0	-48.55	295.27	0.64	-47.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC(F)F)O1	REAL250004919028	0	31	-1.0	-50.25	298.04	0.04	-50.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2C)O1	REAL250004919029	0	36	-1.0	-47.60	316.33	2.01	-45.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)F)O1	REAL250004919030	0	27	-1.0	-48.62	263.66	0.72	-47.90
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919031	0	31	-1.0	-53.24	280.91	1.75	-51.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2OCCCO2)O1	REAL250004919032	0	33	-1.0	-51.69	294.82	0.11	-51.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2OCCO2)O1	REAL250004919033	0	30	-1.0	-52.47	276.63	-0.81	-53.28
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C1CC1	REAL250004919034	0	32	-1.0	-52.35	294.60	1.31	-51.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)O1	REAL250004919035	0	30	-1.0	-50.33	283.90	0.91	-49.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)O1	REAL250004919036	0	30	-1.0	-46.84	279.55	1.06	-45.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C#N)N(C)N=C2)O1	REAL250004919037	0	29	-1.0	-51.41	289.89	-0.13	-51.54
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCCC1	REAL250004919038	0	35	-1.0	-51.59	299.10	0.49	-51.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)C=C2)O1	REAL250004919039	0	33	-1.0	-58.68	308.20	2.89	-55.79
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919040	0	37	-1.0	-52.58	314.24	2.14	-50.44
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=N1	REAL250004919041	0	30	-1.0	-50.17	290.00	-3.20	-53.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)O1	REAL250004919042	0	32	-1.0	-50.01	283.74	-0.26	-50.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(Cl)OC=C2)O1	REAL250004919043	0	25	-1.0	-52.20	264.55	0.55	-51.65
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CC1	REAL250004919044	0	29	-1.0	-50.14	283.91	1.64	-48.50
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919045	0	36	-1.0	-49.62	308.29	2.40	-47.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C3CCCC3=CO2)O1	REAL250004919046	0	32	-1.0	-57.39	294.95	1.89	-55.50
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919047	0	35	-1.0	-48.46	306.80	0.59	-47.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2C)O1	REAL250004919048	0	32	-1.0	-50.51	289.06	-0.30	-50.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)O1	REAL250004919049	0	34	-1.0	-51.28	296.52	2.07	-49.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC(C)=C2)O1	REAL250004919050	0	28	-1.0	-53.97	280.15	1.74	-52.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C(C)=CO2)O1	REAL250004919051	0	31	-1.0	-54.96	288.79	1.32	-53.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC(F)F)O1	REAL250004919052	0	25	-1.0	-49.94	253.82	-0.58	-50.52
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCC1	REAL250004919053	0	35	-1.0	-55.25	306.56	1.14	-54.11
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=CO1	REAL250004919054	0	33	-1.0	-54.76	309.36	-1.24	-56.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)O1	REAL250004919055	0	27	-1.0	-52.62	265.88	-1.89	-54.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2C)O1	REAL250004919056	0	31	-1.0	-55.90	293.42	1.39	-54.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)C=CO2)O1	REAL250004919057	0	34	-1.0	-56.15	308.35	1.99	-54.16
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919058	0	34	-1.0	-48.42	309.71	1.92	-46.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)O1	REAL250004919059	0	35	-1.0	-51.15	299.89	2.46	-48.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)SC=C2)O1	REAL250004919060	0	28	-1.0	-52.78	275.25	1.71	-51.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=NN(C)N=C2)O1	REAL250004919061	0	33	-1.0	-51.22	307.77	-0.37	-51.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)O1	REAL250004919062	0	35	-1.0	-50.21	301.11	3.00	-47.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CN=CN=C2)O1	REAL250004919063	0	32	-1.0	-48.03	300.54	1.48	-46.55
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919064	0	31	-1.0	-51.74	282.79	1.90	-49.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)O1	REAL250004919065	0	25	-1.0	-49.21	253.02	0.62	-48.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)C2CC2)O1	REAL250004919066	0	36	-1.0	-57.82	326.81	2.74	-55.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)O1	REAL250004919067	0	37	-1.0	-52.42	308.67	2.57	-49.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC(F)F)O1	REAL250004919068	0	25	-1.0	-48.63	265.71	0.52	-48.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)O1	REAL250004919069	0	37	-1.0	-51.93	321.72	3.20	-48.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C(C)C2)O1	REAL250004919070	0	40	-1.0	-51.26	322.67	3.07	-48.19
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919071	0	33	-1.0	-48.50	298.53	0.35	-48.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(C)C)O1	REAL250004919072	0	36	-1.0	-49.57	311.56	2.52	-47.05
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919073	0	40	-1.0	-52.79	334.98	3.66	-49.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CSC(C#N)=C2)O1	REAL250004919074	0	26	-1.0	-49.07	278.94	1.47	-47.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NSC=C2)O1	REAL250004919075	0	24	-1.0	-55.08	252.12	-0.59	-55.67
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919076	0	37	-1.0	-52.62	308.78	2.73	-49.89
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919077	0	30	-1.0	-54.41	290.08	1.26	-53.15
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919078	0	31	-1.0	-51.63	280.66	1.75	-49.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)O1	REAL250004919079	0	33	-1.0	-52.59	299.17	0.38	-52.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN3CCCC3=C2)O1	REAL250004919080	0	32	-1.0	-63.52	294.82	0.57	-62.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)O1	REAL250004919081	0	37	-1.0	-52.30	306.31	2.91	-49.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)NC(C#N)=C2)O1	REAL250004919082	0	30	-1.0	-50.34	292.61	0.71	-49.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C3CCCN3N=C2)O1	REAL250004919083	0	32	-1.0	-56.84	295.32	0.56	-56.28
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919084	0	31	-1.0	-50.27	278.69	1.28	-48.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F)O1	REAL250004919085	0	33	-1.0	-56.74	292.96	1.49	-55.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSC2CC2)O1	REAL250004919086	0	29	-1.0	-50.56	284.61	1.83	-48.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=NN(C)C=C2)O1	REAL250004919087	0	34	-1.0	-54.80	313.73	1.16	-53.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=C(C)N(C)N=C2)O1	REAL250004919088	0	34	-1.0	-53.98	309.78	0.86	-53.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)O1	REAL250004919089	0	32	-1.0	-52.00	293.69	2.71	-49.29
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=N1	REAL250004919090	0	30	-1.0	-52.88	287.69	-1.05	-53.93
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919091	0	33	-1.0	-56.89	305.16	-3.34	-60.23
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919092	0	34	-1.0	-50.97	299.09	1.97	-49.00
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919093	0	31	-1.0	-51.24	277.32	1.91	-49.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)O1	REAL250004919094	0	30	-1.0	-55.15	277.59	1.12	-54.03
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919095	0	30	-1.0	-44.65	282.91	-0.32	-44.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC#N)O1	REAL250004919096	0	28	-1.0	-53.02	271.87	0.96	-52.06
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=N1	REAL250004919097	0	33	-1.0	-53.41	306.28	-0.47	-53.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)O1	REAL250004919098	0	32	-1.0	-51.27	290.96	2.36	-48.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2CC3)O1	REAL250004919099	0	38	-1.0	-52.23	307.82	3.07	-49.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)O1	REAL250004919100	0	29	-1.0	-57.86	277.51	1.30	-56.56
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=C1	REAL250004919101	0	28	-1.0	-52.85	279.95	1.67	-51.18
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919102	0	34	-1.0	-51.22	305.09	1.39	-49.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)O1	REAL250004919103	0	28	-1.0	-61.08	270.99	-0.27	-61.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)OC=N2)O1	REAL250004919104	0	31	-1.0	-57.71	294.16	-1.13	-58.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(F)C=CS2)O1	REAL250004919105	0	25	-1.0	-56.57	263.42	1.06	-55.51
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919106	0	37	-1.0	-50.45	316.95	0.63	-49.82
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919107	0	34	-1.0	-51.66	304.30	2.68	-48.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CS2)O1	REAL250004919108	0	24	-1.0	-50.72	253.28	-0.86	-51.58
COC(C)(C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C1CC1	REAL250004919109	0	35	-1.0	-54.16	297.49	2.13	-52.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=N2)O1	REAL250004919110	0	30	-1.0	-56.03	285.94	-1.93	-57.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CC2)O1	REAL250004919111	0	34	-1.0	-49.59	304.11	2.79	-46.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=NC=CC=N2)O1	REAL250004919112	0	32	-1.0	-54.57	300.88	0.67	-53.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C(C)C)N=N2)O1	REAL250004919113	0	33	-1.0	-55.23	306.84	-0.36	-55.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)O1	REAL250004919114	0	37	-1.0	-48.22	306.39	2.82	-45.40
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)O1	REAL250004919115	0	33	-1.0	-51.90	305.71	-1.21	-53.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)N=CO2)O1	REAL250004919116	0	31	-1.0	-53.38	293.81	-1.07	-54.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCCCC2)O1	REAL250004919117	0	34	-1.0	-50.21	296.41	2.17	-48.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=N2)O1	REAL250004919118	0	28	-1.0	-55.24	283.89	0.48	-54.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCSC2)O1	REAL250004919119	0	32	-1.0	-48.43	291.45	1.95	-46.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN3CCOC3=C2)O1	REAL250004919120	0	30	-1.0	-58.26	285.80	-2.34	-60.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)O1	REAL250004919121	0	31	-1.0	-50.10	279.78	1.85	-48.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)O1	REAL250004919122	0	27	-1.0	-55.82	266.49	-1.75	-57.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C2CC2)O1	REAL250004919123	0	31	-1.0	-49.40	295.36	1.61	-47.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)O1	REAL250004919124	0	28	-1.0	-52.47	266.25	1.58	-50.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)N=C2)O1	REAL250004919125	0	33	-1.0	-51.61	305.96	1.49	-50.12
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919126	0	32	-1.0	-49.48	293.39	1.96	-47.52
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919127	0	37	-1.0	-52.92	317.82	0.44	-52.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)O1	REAL250004919128	0	29	-1.0	-48.39	269.68	-1.01	-49.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)O1	REAL250004919129	0	31	-1.0	-50.16	289.01	1.79	-48.37
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C=CN1C	REAL250004919130	0	35	-1.0	-60.83	312.98	2.77	-58.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)O1	REAL250004919131	0	34	-1.0	-51.76	293.46	2.13	-49.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)O1	REAL250004919132	0	37	-1.0	-49.64	307.20	2.77	-46.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCC#N)O1	REAL250004919133	0	34	-1.0	-54.71	314.85	2.53	-52.18
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C1	REAL250004919134	0	35	-1.0	-49.16	310.94	0.89	-48.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC3CCC2O3)O1	REAL250004919135	0	36	-1.0	-50.55	307.27	0.89	-49.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CCC2)O1	REAL250004919136	0	38	-1.0	-51.34	314.07	3.59	-47.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC(C)(C)CC2)O1	REAL250004919137	0	38	-1.0	-53.55	318.84	3.23	-50.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)O1	REAL250004919138	0	35	-1.0	-53.28	303.72	2.90	-50.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)O1	REAL250004919139	0	29	-1.0	-56.21	279.65	-0.32	-56.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)O1	REAL250004919140	0	33	-1.0	-55.45	287.68	0.11	-55.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC(C)C)O1	REAL250004919141	0	39	-1.0	-49.25	333.06	3.30	-45.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)O1	REAL250004919142	0	35	-1.0	-51.41	297.16	0.60	-50.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)O1	REAL250004919143	0	34	-1.0	-53.94	298.38	1.62	-52.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)O1	REAL250004919144	0	34	-1.0	-50.79	296.34	2.33	-48.46
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919145	0	33	-1.0	-48.59	296.33	2.51	-46.08
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919146	0	37	-1.0	-53.01	315.19	1.81	-51.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C(C)(C)C)C2)O1	REAL250004919147	0	40	-1.0	-52.41	329.51	3.19	-49.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2C)O1	REAL250004919148	0	31	-1.0	-61.56	289.44	0.41	-61.15
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919149	0	39	-1.0	-49.75	322.69	3.52	-46.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)CC2)O1	REAL250004919150	0	36	-1.0	-47.46	307.53	1.66	-45.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=NN2C)O1	REAL250004919151	0	31	-1.0	-48.94	284.45	0.91	-48.03
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919152	0	37	-1.0	-48.83	314.29	0.78	-48.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(F)CC2)O1	REAL250004919153	0	34	-1.0	-53.71	296.43	2.25	-51.46
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=N1	REAL250004919154	0	33	-1.0	-58.75	305.25	1.59	-57.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(C)=N2)O1	REAL250004919155	0	33	-1.0	-59.13	301.62	1.33	-57.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(F)(F)C2)O1	REAL250004919156	0	31	-1.0	-48.76	290.56	1.92	-46.84
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCCC1	REAL250004919157	0	38	-1.0	-51.31	319.35	3.94	-47.37
COC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C=NN1C	REAL250004919158	0	32	-1.0	-55.24	303.78	-0.93	-56.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])O1	REAL250004919159	0	27	-1.0	-45.94	268.97	0.82	-45.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)O1	REAL250004919160	0	33	-1.0	-51.83	288.06	2.43	-49.40
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C=CN1	REAL250004919161	0	35	-1.0	-59.65	314.61	1.93	-57.72
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919162	0	37	-1.0	-51.39	322.29	1.89	-49.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)O1	REAL250004919163	0	35	-1.0	-50.77	298.80	2.87	-47.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)O1	REAL250004919164	0	29	-1.0	-52.31	272.46	1.93	-50.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2C)O1	REAL250004919165	0	31	-1.0	-50.61	288.31	2.78	-47.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)O1	REAL250004919166	0	28	-1.0	-50.45	270.62	1.32	-49.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)N2C=CC=N2)O1	REAL250004919167	0	34	-1.0	-49.63	306.45	1.11	-48.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)O1	REAL250004919168	0	29	-1.0	-51.84	274.98	1.76	-50.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2C)O1	REAL250004919169	0	37	-1.0	-50.55	301.34	2.64	-47.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC(F)C2)O1	REAL250004919170	0	34	-1.0	-50.82	296.44	2.26	-48.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)Cl)O1	REAL250004919171	0	28	-1.0	-49.71	280.07	1.65	-48.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)O1	REAL250004919172	0	28	-1.0	-55.81	264.41	1.24	-54.57
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919173	0	34	-1.0	-50.03	295.11	1.82	-48.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)=C(C)C2)O1	REAL250004919174	0	38	-1.0	-51.19	321.52	3.31	-47.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)O1	REAL250004919175	0	35	-1.0	-51.28	305.09	2.82	-48.46
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=C1	REAL250004919176	0	31	-1.0	-58.05	292.71	-0.50	-58.55
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=N1	REAL250004919177	0	31	-1.0	-61.51	292.30	0.59	-60.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)O1	REAL250004919178	0	35	-1.0	-52.03	308.41	2.94	-49.09
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CC1	REAL250004919179	0	29	-1.0	-50.21	270.37	-0.36	-50.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)O1	REAL250004919180	0	30	-1.0	-48.07	276.54	0.69	-47.38
COCC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CC1	REAL250004919181	0	35	-1.0	-50.60	313.20	0.79	-49.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)O1	REAL250004919182	0	31	-1.0	-59.58	291.53	0.44	-59.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)O1	REAL250004919183	0	31	-1.0	-54.29	279.24	1.88	-52.41
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)N=N1	REAL250004919184	0	31	-1.0	-55.18	300.86	-0.33	-55.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)(C)C)O1	REAL250004919185	0	40	-1.0	-52.05	339.41	3.62	-48.43
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)O1	REAL250004919186	0	29	-1.0	-51.58	282.54	0.44	-51.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC#N)O1	REAL250004919187	0	31	-1.0	-50.50	293.34	1.75	-48.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)O1	REAL250004919188	0	28	-1.0	-47.41	264.45	1.22	-46.19
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919189	0	32	-1.0	-53.61	296.59	2.27	-51.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)O1	REAL250004919190	0	37	-1.0	-50.85	312.51	2.84	-48.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C(C)C)NC=C2)O1	REAL250004919191	0	35	-1.0	-59.86	313.21	1.74	-58.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)O1	REAL250004919192	0	35	-1.0	-52.53	309.69	3.21	-49.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)O1	REAL250004919193	0	36	-1.0	-51.87	302.81	2.97	-48.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)N2C=CN=C2)O1	REAL250004919194	0	34	-1.0	-46.00	307.07	2.62	-43.38
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=N1	REAL250004919195	0	34	-1.0	-59.85	313.07	1.30	-58.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)O1	REAL250004919196	0	30	-1.0	-49.32	276.26	-0.28	-49.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C2CCCC2)O1	REAL250004919197	0	38	-1.0	-52.67	326.58	3.75	-48.92
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919198	0	36	-1.0	-51.53	305.65	2.13	-49.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC2COC3(C)C)O1	REAL250004919199	0	36	-1.0	-53.35	309.75	0.67	-52.68
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C(C)(C)C	REAL250004919200	0	37	-1.0	-52.14	313.51	2.64	-49.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)N=N2)O1	REAL250004919201	0	31	-1.0	-59.02	300.16	-0.26	-59.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)O1	REAL250004919202	0	32	-1.0	-51.78	282.78	2.28	-49.50
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C1=CC=CO1	REAL250004919203	0	32	-1.0	-51.46	299.00	2.05	-49.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)O1	REAL250004919204	0	35	-1.0	-52.19	298.18	2.81	-49.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(CF)C=C2)O1	REAL250004919205	0	31	-1.0	-54.09	295.11	2.90	-51.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2(F)F)O1	REAL250004919206	0	31	-1.0	-50.54	294.65	2.16	-48.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CO2)O1	REAL250004919207	0	31	-1.0	-52.58	290.81	1.44	-51.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCN23)O1	REAL250004919208	0	32	-1.0	-57.13	294.93	1.45	-55.68
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919209	0	36	-1.0	-49.04	316.23	2.47	-46.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C)N=C2N)O1	REAL250004919210	0	31	-1.0	-46.84	289.21	-0.84	-47.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC2=CC=CO2)O1	REAL250004919211	0	34	-1.0	-50.06	308.55	2.08	-47.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)O1	REAL250004919212	0	34	-1.0	-52.08	294.31	1.94	-50.14
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919213	0	35	-1.0	-54.75	299.84	1.93	-52.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=N2)O1	REAL250004919214	0	31	-1.0	-55.53	296.31	-0.22	-55.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(C)(F)F)CC2)O1	REAL250004919215	0	31	-1.0	-48.87	291.92	1.86	-47.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(F)F)O1	REAL250004919216	0	28	-1.0	-57.21	277.09	0.33	-56.88
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919217	0	31	-1.0	-51.68	285.67	1.84	-49.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=C(C)CC2)O1	REAL250004919218	0	38	-1.0	-51.60	320.84	3.10	-48.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)O1	REAL250004919219	0	27	-1.0	-61.43	267.53	0.26	-61.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2C)O1	REAL250004919220	0	28	-1.0	-54.19	268.73	0.65	-53.54
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919221	0	32	-1.0	-49.68	296.45	-0.94	-50.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C2=CC=CO2)O1	REAL250004919222	0	34	-1.0	-49.11	308.33	2.16	-46.95
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919223	0	37	-1.0	-53.04	322.27	2.14	-50.90
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C1	REAL250004919224	0	32	-1.0	-53.31	289.68	-0.07	-53.38
CCOC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C1CC1	REAL250004919225	0	35	-1.0	-53.53	311.79	2.29	-51.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CS2)O1	REAL250004919226	0	29	-1.0	-52.72	289.70	2.26	-50.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=C2)O1	REAL250004919227	0	32	-1.0	-53.48	301.18	1.28	-52.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)O1	REAL250004919228	0	27	-1.0	-54.97	272.99	-0.16	-55.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)O1	REAL250004919229	0	27	-1.0	-48.74	261.89	-3.72	-52.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC3(CC3)C2)O1	REAL250004919230	0	38	-1.0	-51.51	323.09	3.53	-47.98
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919231	0	34	-1.0	-48.99	309.39	1.83	-47.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=C2C)O1	REAL250004919232	0	31	-1.0	-50.19	290.37	2.20	-47.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)O1	REAL250004919232	1	32	0.0	-46.68	293.80	2.72	-43.96
CCOC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCC1	REAL250004919233	0	35	-1.0	-52.30	306.88	0.80	-51.50
COC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C1CCC1	REAL250004919234	0	35	-1.0	-53.49	305.93	2.00	-51.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)O1	REAL250004919235	0	30	-1.0	-51.07	275.68	-0.15	-51.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)O1	REAL250004919236	0	32	-1.0	-50.95	283.93	2.30	-48.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC3(CC3)CC2)O1	REAL250004919237	0	38	-1.0	-50.77	323.05	3.53	-47.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)O1	REAL250004919238	0	32	-1.0	-50.84	288.59	2.36	-48.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CN(C)N=N2)O1	REAL250004919239	0	33	-1.0	-55.48	307.69	-0.05	-55.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=CC=C2C)O1	REAL250004919240	0	31	-1.0	-53.76	291.49	0.57	-53.19
CCOC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C(C)C	REAL250004919241	0	37	-1.0	-52.45	322.82	2.19	-50.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C)O1	REAL250004919242	0	34	-1.0	-48.81	298.05	-1.07	-49.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C)O1	REAL250004919243	0	27	-1.0	-47.66	263.60	0.03	-47.63
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919244	0	30	-1.0	-47.81	285.11	0.76	-47.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CO2)O1	REAL250004919245	0	32	-1.0	-51.35	301.88	2.28	-49.07
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919246	0	34	-1.0	-47.91	302.40	-1.18	-49.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)O1	REAL250004919247	0	28	-1.0	-51.11	267.82	0.96	-50.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2C)O1	REAL250004919248	0	30	-1.0	-48.54	280.87	-1.06	-49.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C(C)C)O1	REAL250004919249	0	33	-1.0	-48.54	304.97	1.35	-47.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C)S2)O1	REAL250004919250	0	31	-1.0	-53.65	297.05	2.47	-51.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)O1	REAL250004919251	0	35	-1.0	-53.77	299.08	2.79	-50.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCC2)O1	REAL250004919252	0	31	-1.0	-48.51	282.71	1.93	-46.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23CCC[C@H]2OCC3)O1	REAL250004919253	0	36	-1.0	-51.43	306.64	0.76	-50.67
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919254	0	34	-1.0	-53.77	297.80	1.14	-52.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)O1	REAL250004919255	0	35	-1.0	-52.54	308.85	3.14	-49.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCOCC2)O1	REAL250004919256	0	32	-1.0	-49.12	287.72	-0.19	-49.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)O1	REAL250004919257	0	35	-1.0	-52.83	311.72	3.20	-49.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)O1	REAL250004919258	0	35	-1.0	-53.03	303.12	2.74	-50.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC3CCC2C3)O1	REAL250004919259	0	38	-1.0	-54.54	310.51	2.84	-51.70
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919260	0	34	-1.0	-48.62	301.21	1.42	-47.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)O1	REAL250004919261	0	26	-1.0	-56.07	258.01	-0.92	-56.99
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919262	0	31	-1.0	-64.19	290.48	0.75	-63.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)OC2C)O1	REAL250004919263	0	35	-1.0	-48.95	301.76	0.41	-48.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC2C2CC23)O1	REAL250004919264	0	36	-1.0	-52.37	298.95	3.03	-49.34
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C(C)=N1	REAL250004919265	0	34	-1.0	-53.96	311.20	1.23	-52.73
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919266	0	29	-1.0	-52.46	276.44	-0.66	-53.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CN=C2F)O1	REAL250004919267	0	30	-1.0	-56.28	288.13	0.89	-55.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(F)C=C2C)O1	REAL250004919268	0	30	-1.0	-45.72	284.77	0.91	-44.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)O1	REAL250004919269	0	26	-1.0	-46.20	270.68	0.49	-45.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)O1	REAL250004919270	0	27	-1.0	-56.75	262.86	-0.12	-56.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)O1	REAL250004919271	0	35	-1.0	-52.53	309.11	3.16	-49.37
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=C1C	REAL250004919272	0	34	-1.0	-54.01	308.89	1.11	-52.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)O1	REAL250004919273	0	36	-1.0	-56.26	305.15	1.79	-54.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)O1	REAL250004919274	0	26	-1.0	-53.92	260.81	-2.34	-56.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C3CC3)O2)O1	REAL250004919275	0	31	-1.0	-52.50	297.50	-0.56	-53.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN=C(C)O2)O1	REAL250004919276	0	30	-1.0	-52.74	286.92	-1.73	-54.47
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919277	0	40	-1.0	-53.58	325.82	3.22	-50.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=N2)O1	REAL250004919278	0	30	-1.0	-53.92	289.39	1.12	-52.80
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=C1	REAL250004919279	0	28	-1.0	-54.23	271.45	0.66	-53.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)O1	REAL250004919280	0	32	-1.0	-64.09	287.94	-0.64	-64.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)N2C)O1	REAL250004919281	0	31	-1.0	-50.89	285.09	-2.53	-53.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)O1	REAL250004919282	0	28	-1.0	-51.56	266.26	0.03	-51.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(=O)N(C)C=N2)O1	REAL250004919283	0	30	-1.0	-59.91	288.25	0.47	-59.44
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919284	0	36	-1.0	-49.60	305.52	3.01	-46.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)O1	REAL250004919285	0	33	-1.0	-53.92	304.95	3.42	-50.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)O1	REAL250004919286	0	35	-1.0	-50.34	297.68	2.72	-47.62
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=C1C	REAL250004919287	0	35	-1.0	-59.83	313.11	2.94	-56.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)(F)C2)O1	REAL250004919288	0	31	-1.0	-45.74	285.83	1.64	-44.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)O1	REAL250004919289	0	32	-1.0	-50.10	290.65	-1.83	-51.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CSC=C2)O1	REAL250004919290	0	29	-1.0	-52.60	289.55	2.13	-50.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)O1	REAL250004919291	0	35	-1.0	-50.28	314.00	3.49	-46.79
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919292	0	34	-1.0	-47.88	291.35	1.97	-45.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)O1	REAL250004919293	0	29	-1.0	-52.63	274.44	0.81	-51.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)O1	REAL250004919294	0	32	-1.0	-53.62	286.43	0.92	-52.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCO[C@H]2C2CC2)O1	REAL250004919295	0	36	-1.0	-50.01	314.41	1.53	-48.48
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CC1	REAL250004919296	0	35	-1.0	-50.29	304.05	2.66	-47.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC=CCCC2)O1	REAL250004919297	0	38	-1.0	-50.54	310.10	3.06	-47.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CC2)O1	REAL250004919298	0	32	-1.0	-50.27	297.45	1.86	-48.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(F)=NC=C2C)O1	REAL250004919299	0	30	-1.0	-46.46	284.92	0.90	-45.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCCO2)O1	REAL250004919300	0	35	-1.0	-52.01	297.84	1.55	-50.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)O1	REAL250004919301	0	35	-1.0	-52.52	299.14	2.87	-49.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)O1	REAL250004919302	0	32	-1.0	-51.94	284.18	2.67	-49.27
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919303	0	31	-1.0	-57.40	295.23	1.12	-56.28
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919304	0	36	-1.0	-51.18	305.10	0.86	-50.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)O1	REAL250004919305	0	35	-1.0	-51.67	301.71	2.63	-49.04
C#CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919306	0	27	-1.0	-51.66	279.80	1.53	-50.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)O1	REAL250004919307	0	26	-1.0	-60.83	258.60	-0.63	-61.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)O1	REAL250004919308	0	31	-1.0	-51.32	278.27	1.23	-50.09
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919309	0	32	-1.0	-60.27	303.50	-1.91	-62.18
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919310	0	35	-1.0	-49.16	311.50	1.08	-48.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)N2C)O1	REAL250004919311	0	32	-1.0	-50.51	298.77	0.74	-49.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2)O1	REAL250004919312	0	27	-1.0	-49.10	264.49	0.07	-49.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)O1	REAL250004919313	0	29	-1.0	-47.65	280.44	-0.17	-47.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)O1	REAL250004919314	0	32	-1.0	-53.81	285.49	2.25	-51.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)C=N2)O1	REAL250004919315	0	32	-1.0	-61.39	303.99	2.61	-58.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)O1	REAL250004919316	0	35	-1.0	-50.59	301.58	2.86	-47.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[C@@H]3C[C@@H]3CC2)O1	REAL250004919317	0	38	-1.0	-51.64	308.94	3.36	-48.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)O1	REAL250004919318	0	32	-1.0	-50.97	284.95	1.98	-48.99
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CC1	REAL250004919319	0	37	-1.0	-53.90	325.40	3.20	-50.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=NOC(C)=C2)O1	REAL250004919320	0	30	-1.0	-57.62	285.67	0.86	-56.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC(C)=NO2)O1	REAL250004919321	0	30	-1.0	-51.23	286.44	0.85	-50.38
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919322	0	34	-1.0	-48.73	301.04	2.28	-46.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=NOC(C)=C2)O1	REAL250004919323	0	33	-1.0	-52.02	307.82	1.58	-50.44
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919324	0	35	-1.0	-48.34	306.89	0.55	-47.79
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=NC=N1	REAL250004919325	0	30	-1.0	-50.98	290.30	-1.56	-52.54
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=N1	REAL250004919326	0	30	-1.0	-54.35	290.13	-3.32	-57.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F)O1	REAL250004919327	0	33	-1.0	-46.81	292.67	1.74	-45.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)N2C)O1	REAL250004919328	0	32	-1.0	-51.26	293.81	0.04	-51.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)O1	REAL250004919329	0	25	-1.0	-48.44	255.99	0.09	-48.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC2F)O1	REAL250004919330	0	34	-1.0	-52.79	296.24	2.49	-50.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C(C)(C)C2(C)C)O1	REAL250004919331	0	40	-1.0	-54.01	323.33	2.80	-51.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=C(C)C=C2C)O1	REAL250004919332	0	33	-1.0	-57.45	300.45	1.49	-55.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)O1	REAL250004919333	0	32	-1.0	-50.93	284.47	1.99	-48.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)COC2)O1	REAL250004919334	0	35	-1.0	-52.83	297.13	-0.02	-52.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)C=N2)O1	REAL250004919335	0	33	-1.0	-58.74	301.71	1.37	-57.37
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C=N1	REAL250004919336	0	32	-1.0	-52.86	305.86	1.17	-51.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)CC2)O1	REAL250004919337	0	40	-1.0	-52.19	325.36	3.09	-49.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)O1	REAL250004919338	0	30	-1.0	-62.83	285.54	-0.78	-63.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CC(C)=NO2)O1	REAL250004919339	0	33	-1.0	-48.31	307.84	1.64	-46.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C(C)(C)C2(C)C)O1	REAL250004919340	0	40	-1.0	-51.76	332.49	3.31	-48.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)O1	REAL250004919341	0	29	-1.0	-41.97	275.79	-0.67	-42.64
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919342	0	31	-1.0	-51.05	289.11	-2.00	-53.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(F)=N2)O1	REAL250004919343	0	30	-1.0	-55.95	289.75	0.75	-55.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)O1	REAL250004919344	0	33	-1.0	-51.73	291.53	0.53	-51.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)O1	REAL250004919345	0	37	-1.0	-49.79	322.63	3.16	-46.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C2CC2)O1	REAL250004919346	0	38	-1.0	-53.28	320.80	3.59	-49.69
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919347	0	35	-1.0	-52.64	307.06	0.60	-52.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)O1	REAL250004919348	0	35	-1.0	-51.60	294.05	2.70	-48.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC3CC3CC2)O1	REAL250004919349	0	38	-1.0	-50.79	315.19	3.47	-47.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC=CCC2)O1	REAL250004919350	0	38	-1.0	-49.79	315.46	3.37	-46.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)O1	REAL250004919351	0	33	-1.0	-52.20	290.06	0.58	-51.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC(C)(C)C2)O1	REAL250004919352	0	38	-1.0	-54.11	318.83	3.24	-50.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN=C2)O1	REAL250004919353	0	31	-1.0	-52.58	294.32	1.41	-51.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)O2)O1	REAL250004919354	0	32	-1.0	-55.33	302.96	2.39	-52.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)O1	REAL250004919355	0	34	-1.0	-49.66	298.96	2.37	-47.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2F)O1	REAL250004919356	0	28	-1.0	-49.92	262.86	1.05	-48.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)O1	REAL250004919357	0	36	-1.0	-53.95	304.61	3.29	-50.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC3CC2C)O1	REAL250004919358	0	38	-1.0	-51.87	317.62	3.24	-48.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=CC2=O)O1	REAL250004919359	0	31	-1.0	-73.62	291.99	1.59	-72.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)O1	REAL250004919360	0	32	-1.0	-53.02	299.45	3.18	-49.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)O1	REAL250004919361	0	38	-1.0	-51.75	310.14	3.28	-48.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CON=C2C)O1	REAL250004919362	0	30	-1.0	-49.98	286.32	0.66	-49.32
COC1(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CC1	REAL250004919363	0	32	-1.0	-51.75	289.63	-0.04	-51.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC3CC3C2)O1	REAL250004919364	0	38	-1.0	-50.12	317.05	3.56	-46.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=NS2)O1	REAL250004919365	0	27	-1.0	-48.29	274.88	0.20	-48.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)O1	REAL250004919366	0	28	-1.0	-51.80	267.98	1.27	-50.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCCO2)O1	REAL250004919367	0	36	-1.0	-55.98	318.54	1.42	-54.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CF)O1	REAL250004919368	0	30	-1.0	-45.38	274.93	0.96	-44.42
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=C1	REAL250004919369	0	31	-1.0	-50.27	301.38	2.45	-47.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CCO2)O1	REAL250004919370	0	30	-1.0	-53.03	275.57	0.94	-52.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)O1	REAL250004919371	0	31	-1.0	-48.72	284.04	1.84	-46.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=NC=CS2)O1	REAL250004919372	0	28	-1.0	-51.80	287.07	0.53	-51.27
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919373	0	34	-1.0	-49.60	306.92	2.45	-47.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)O1	REAL250004919374	0	26	-1.0	-46.35	261.02	0.89	-45.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C)O1	REAL250004919375	0	34	-1.0	-51.07	306.88	-0.05	-51.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])O1	REAL250004919376	0	29	-1.0	-51.33	280.09	0.85	-50.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)O1	REAL250004919377	0	26	-1.0	-58.52	256.98	0.77	-57.75
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919378	0	31	-1.0	-49.21	285.45	1.68	-47.53
CCC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C(C)C	REAL250004919379	0	36	-1.0	-49.66	300.38	2.79	-46.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC3=C2COC3)O1	REAL250004919380	0	30	-1.0	-53.30	285.95	-0.58	-53.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=C(C#N)C=N2)O1	REAL250004919381	0	29	-1.0	-52.44	291.01	0.55	-51.89
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C(C)C	REAL250004919382	0	34	-1.0	-51.74	297.48	2.24	-49.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)O1	REAL250004919383	0	30	-1.0	-48.78	285.89	0.87	-47.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)O1	REAL250004919384	0	33	-1.0	-52.60	293.35	0.60	-52.00
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C=C(C)O1	REAL250004919385	0	34	-1.0	-54.28	311.27	2.38	-51.90
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=C(C)O1	REAL250004919386	0	34	-1.0	-53.41	311.27	2.38	-51.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCOC2C)O1	REAL250004919387	0	32	-1.0	-46.88	290.39	-0.24	-47.12
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)=C1CC1	REAL250004919388	0	29	-1.0	-53.69	274.40	2.00	-51.69
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)OC=N1	REAL250004919389	0	30	-1.0	-51.70	283.72	-1.98	-53.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)SC=N2)O1	REAL250004919390	0	27	-1.0	-56.77	269.89	-0.32	-57.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)O1	REAL250004919391	0	37	-1.0	-52.81	311.83	2.39	-50.42
CSC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C(C)C	REAL250004919392	0	34	-1.0	-49.21	309.72	1.95	-47.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(F)C2)O1	REAL250004919393	0	28	-1.0	-48.45	262.84	1.06	-47.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC(C)=C2)O1	REAL250004919394	0	33	-1.0	-51.06	305.52	1.52	-49.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)O1	REAL250004919395	0	34	-1.0	-52.45	290.23	1.94	-50.51
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919396	0	32	-1.0	-59.55	294.26	1.31	-58.24
C#CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCCC1	REAL250004919397	0	33	-1.0	-52.81	297.69	2.48	-50.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)O1	REAL250004919398	0	32	-1.0	-46.70	295.88	1.87	-44.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N3C=CN=N3)CC2)O1	REAL250004919399	0	31	-1.0	-47.29	292.13	0.25	-47.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)CC3)O1	REAL250004919400	0	38	-1.0	-53.45	312.10	3.01	-50.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)O1	REAL250004919401	0	36	-1.0	-51.67	299.43	0.68	-50.99
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919402	0	37	-1.0	-51.00	317.69	1.30	-49.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)O1	REAL250004919403	0	31	-1.0	-50.98	289.77	0.18	-50.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)O1	REAL250004919404	0	30	-1.0	-51.76	274.16	0.36	-51.40
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=N1	REAL250004919405	0	34	-1.0	-61.14	313.79	1.34	-59.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)CC(F)(F)F)O1	REAL250004919406	0	30	-1.0	-44.76	284.07	1.32	-43.44
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919407	0	32	-1.0	-54.85	292.16	2.89	-51.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)O1	REAL250004919408	0	28	-1.0	-50.61	267.18	-3.49	-54.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2NC(=O)CC2C)O1	REAL250004919409	0	32	-1.0	-51.25	287.50	-1.66	-52.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC23CCC3)O1	REAL250004919410	0	33	-1.0	-49.58	307.13	2.64	-46.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCOC3)O1	REAL250004919411	0	36	-1.0	-50.67	311.46	0.79	-49.88
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C1	REAL250004919412	0	40	-1.0	-51.53	330.45	3.25	-48.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)O1	REAL250004919413	0	26	-1.0	-50.83	259.83	-1.16	-51.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(C)C)O1	REAL250004919414	0	38	-1.0	-52.62	318.01	3.26	-49.36
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919415	0	34	-1.0	-49.61	303.21	2.45	-47.16
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919416	0	31	-1.0	-57.11	289.77	0.84	-56.27
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919417	0	33	-1.0	-51.54	308.03	1.42	-50.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)O1	REAL250004919418	0	33	-1.0	-55.08	294.20	1.20	-53.88
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919419	0	39	-1.0	-49.95	321.55	2.99	-46.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CC3)O1	REAL250004919420	0	29	-1.0	-51.05	285.46	2.08	-48.97
COCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)OC=C1	REAL250004919421	0	32	-1.0	-53.06	301.80	-0.21	-53.27
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=C1	REAL250004919422	0	31	-1.0	-51.48	291.67	-0.46	-51.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)O1	REAL250004919423	0	29	-1.0	-51.93	275.06	1.87	-50.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)O1	REAL250004919424	0	30	-1.0	-51.32	280.64	-2.89	-54.21
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=N1	REAL250004919425	0	34	-1.0	-52.38	312.22	0.74	-51.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(F)=C2)O1	REAL250004919426	0	28	-1.0	-52.85	277.46	-0.33	-53.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(F)F)O1	REAL250004919427	0	31	-1.0	-49.38	286.57	1.76	-47.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)O1	REAL250004919428	0	31	-1.0	-48.33	289.38	2.05	-46.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)O1	REAL250004919429	0	27	-1.0	-48.81	261.93	-3.72	-52.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)O1	REAL250004919430	0	27	-1.0	-48.67	261.88	-3.72	-52.39
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C1CC1	REAL250004919431	0	37	-1.0	-50.31	318.03	3.18	-47.13
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919432	0	32	-1.0	-53.06	290.85	2.59	-50.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC(=O)N3)C2)O1	REAL250004919433	0	33	-1.0	-50.15	301.97	-2.39	-52.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOC2CC2)O1	REAL250004919434	0	32	-1.0	-47.75	295.39	0.50	-47.25
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919435	0	32	-1.0	-51.39	299.93	-1.19	-52.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=N2)O1	REAL250004919436	0	30	-1.0	-52.11	291.80	1.47	-50.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)O1	REAL250004919437	0	30	-1.0	-48.30	287.56	-2.15	-50.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCCO3)O1	REAL250004919438	0	36	-1.0	-59.02	309.90	2.02	-57.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)O1	REAL250004919439	0	31	-1.0	-47.76	282.01	1.61	-46.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)O1	REAL250004919440	0	37	-1.0	-53.02	312.46	2.71	-50.31
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C(C)=CO1	REAL250004919441	0	34	-1.0	-56.35	314.89	2.17	-54.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCCC2CCC3)O1	REAL250004919442	0	38	-1.0	-54.04	313.69	3.09	-50.95
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919443	0	31	-1.0	-51.88	292.58	1.57	-50.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2COCCO2)O1	REAL250004919444	0	33	-1.0	-53.83	294.50	-0.35	-54.18
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C1	REAL250004919445	0	37	-1.0	-51.32	313.64	2.69	-48.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)O1	REAL250004919446	0	30	-1.0	-48.42	279.13	1.28	-47.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=NC(C)=C2)O1	REAL250004919447	0	33	-1.0	-50.00	300.11	1.57	-48.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC(C)=NC(C)=C2)O1	REAL250004919448	0	32	-1.0	-53.16	301.49	0.54	-52.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)SN=C2)O1	REAL250004919449	0	27	-1.0	-47.11	270.28	0.48	-46.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC=N2)O1	REAL250004919450	0	30	-1.0	-53.41	291.67	-0.18	-53.59
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919451	0	31	-1.0	-52.15	296.93	0.34	-51.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(CC#N)C=C2)O1	REAL250004919452	0	29	-1.0	-68.18	291.72	0.32	-67.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C[C@@H]3COC[C@H]23)O1	REAL250004919453	0	36	-1.0	-51.85	310.69	0.99	-50.86
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=N1	REAL250004919454	0	30	-1.0	-63.87	287.30	1.20	-62.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC#N)O1	REAL250004919455	0	29	-1.0	-49.95	287.27	0.81	-49.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)O1	REAL250004919456	0	33	-1.0	-48.37	296.17	1.77	-46.60
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919457	0	28	-1.0	-47.67	280.83	1.54	-46.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)O1	REAL250004919458	0	37	-1.0	-50.73	316.13	3.03	-47.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC2CCC2)O1	REAL250004919459	0	37	-1.0	-49.64	320.72	3.31	-46.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)O1	REAL250004919460	0	37	0.0	-45.02	304.41	2.21	-42.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)O1	REAL250004919460	1	37	0.0	-44.86	304.39	2.21	-42.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CN2C=CN=C2)O1	REAL250004919461	0	34	-1.0	-46.49	308.21	2.74	-43.75
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919462	0	37	-1.0	-48.19	311.85	2.67	-45.52
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)OC	REAL250004919463	0	34	-1.0	-51.05	298.09	0.96	-50.09
CCC(CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C1CCC1	REAL250004919464	0	40	-1.0	-50.41	329.40	3.55	-46.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCC(C3)C2)O1	REAL250004919465	0	38	-1.0	-46.40	291.36	3.10	-43.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)O1	REAL250004919466	0	33	-1.0	-45.07	295.06	1.15	-43.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)O1	REAL250004919467	0	34	-1.0	-52.07	301.86	2.46	-49.61
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)OC=N1	REAL250004919468	0	33	-1.0	-52.17	305.22	-1.20	-53.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2C)O1	REAL250004919469	0	33	-1.0	-58.23	300.62	1.45	-56.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)O1	REAL250004919470	0	33	-1.0	-49.60	295.66	0.08	-49.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(CO2)CCC3)O1	REAL250004919471	0	36	-1.0	-55.10	301.75	0.81	-54.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)O1	REAL250004919472	0	30	-1.0	-54.16	273.63	-0.37	-54.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)O1	REAL250004919473	0	32	-1.0	-50.44	283.50	2.12	-48.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)O1	REAL250004919474	0	30	-1.0	-50.38	280.15	0.83	-49.55
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCCC1	REAL250004919475	0	36	-1.0	-53.27	313.96	3.72	-49.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N3C=NC=N3)CC2)O1	REAL250004919476	0	31	-1.0	-47.33	293.19	2.75	-44.58
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919477	0	31	-1.0	-53.28	295.71	2.35	-50.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)O1	REAL250004919478	0	37	-1.0	-51.40	318.04	2.93	-48.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NNC(=O)C(C)=C2)O1	REAL250004919479	0	30	-1.0	-46.43	287.64	-1.88	-48.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)O1	REAL250004919480	0	29	-1.0	-49.03	279.14	0.67	-48.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)O1	REAL250004919481	0	31	-1.0	-43.59	286.97	1.07	-42.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)O1	REAL250004919482	0	32	-1.0	-53.02	299.45	3.18	-49.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)O1	REAL250004919483	0	33	-1.0	-54.02	295.41	0.15	-53.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCCO2)O1	REAL250004919484	0	36	-1.0	-52.92	312.38	1.73	-51.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)O1	REAL250004919485	0	31	-1.0	-48.10	283.68	1.65	-46.45
CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919486	0	28	-1.0	-50.59	274.03	1.01	-49.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN(C)C2=O)O1	REAL250004919487	0	30	-1.0	-67.81	285.29	0.90	-66.91
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919488	0	40	-1.0	-50.09	336.07	4.03	-46.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)O1	REAL250004919489	0	32	-1.0	-54.56	286.76	1.04	-53.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3C)O1	REAL250004919490	0	36	-1.0	-49.29	311.71	1.08	-48.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23COC(C=CC2)C3)O1	REAL250004919491	0	34	-1.0	-49.92	296.55	0.53	-49.39
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=C1	REAL250004919492	0	30	-1.0	-55.57	294.39	3.26	-52.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23COC(C2)CCC3)O1	REAL250004919493	0	36	-1.0	-50.09	301.34	0.63	-49.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)O1	REAL250004919494	0	33	-1.0	-55.46	289.81	0.18	-55.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(C)(C2)OC3)O1	REAL250004919495	0	36	-1.0	-50.33	311.19	0.71	-49.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)O1	REAL250004919496	0	32	-1.0	-50.34	294.95	2.42	-47.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)O1	REAL250004919497	0	32	-1.0	-48.03	295.39	1.88	-46.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)O1	REAL250004919499	0	35	-1.0	-50.60	301.37	2.87	-47.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)O1	REAL250004919500	0	35	-1.0	-50.60	304.43	2.73	-47.87
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C(C)C	REAL250004919501	0	39	-1.0	-50.12	317.86	2.70	-47.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CS2)O1	REAL250004919502	0	31	-1.0	-50.72	298.89	2.36	-48.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)O1	REAL250004919503	0	32	-1.0	-51.31	283.27	2.38	-48.93
CCC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)N1C=NC=N1	REAL250004919504	0	33	-1.0	-44.97	301.42	2.51	-42.46
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCOC1	REAL250004919505	0	34	-1.0	-50.10	305.20	1.05	-49.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)O1	REAL250004919506	0	33	-1.0	-53.41	299.67	0.54	-52.87
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919507	0	32	-1.0	-52.12	299.35	2.49	-49.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC=CC2)O1	REAL250004919508	0	32	-1.0	-50.48	285.54	2.20	-48.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCF)O1	REAL250004919509	0	33	-1.0	-50.50	300.58	2.15	-48.35
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=C1C	REAL250004919510	0	33	-1.0	-56.54	304.90	-0.35	-56.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)O1	REAL250004919511	0	28	-1.0	-49.32	268.59	-0.67	-49.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=NN=C2C)O1	REAL250004919512	0	29	-1.0	-51.84	280.37	-0.91	-52.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)O1	REAL250004919513	0	30	-1.0	-50.93	283.90	-1.02	-51.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)O1	REAL250004919514	0	29	-1.0	-54.74	275.08	1.74	-53.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)O1	REAL250004919515	0	26	-1.0	-53.31	265.03	-0.56	-53.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2N=NC(C)=N2)O1	REAL250004919516	0	29	-1.0	-51.74	281.81	-1.29	-53.03
CCN1N=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C=C1C	REAL250004919517	0	34	-1.0	-61.93	312.95	1.10	-60.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)O1	REAL250004919518	0	35	-1.0	-50.57	303.03	3.07	-47.50
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919519	0	35	-1.0	-55.16	313.65	3.64	-51.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCOC2)O1	REAL250004919520	0	30	-1.0	-51.86	274.19	-0.11	-51.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)C2)O1	REAL250004919521	0	38	-1.0	-50.82	326.28	3.60	-47.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)COC2=CN(C)N=C2)O1	REAL250004919522	0	32	-1.0	-53.70	303.22	0.36	-53.34
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCC1	REAL250004919523	0	32	-1.0	-53.22	284.61	2.26	-50.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)O1	REAL250004919524	0	33	-1.0	-50.24	289.40	0.09	-50.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C(C)C)O1	REAL250004919525	0	40	-1.0	-52.66	328.11	3.28	-49.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)O1	REAL250004919526	0	32	-1.0	-53.27	288.12	2.26	-51.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=C2)O1	REAL250004919527	0	31	-1.0	-50.82	294.48	1.44	-49.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)O1	REAL250004919528	0	26	-1.0	-49.93	258.11	0.12	-49.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CCOC2)O1	REAL250004919529	0	35	-1.0	-50.79	301.86	0.27	-50.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)O1	REAL250004919530	0	32	-1.0	-52.61	278.84	2.12	-50.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)O1	REAL250004919531	0	30	-1.0	-58.11	284.47	0.84	-57.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2OCCC2C)O1	REAL250004919532	0	35	-1.0	-55.29	299.96	1.12	-54.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(C)=C2)O1	REAL250004919533	0	31	-1.0	-61.76	290.32	0.20	-61.56
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1)C2	REAL250004919534	0	36	-1.0	-50.75	318.57	3.34	-47.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC23CCC(CC2)C3)O1	REAL250004919535	0	38	-1.0	-51.53	312.94	3.25	-48.28
CCCOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919536	0	37	-1.0	-50.78	328.02	1.29	-49.49
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=C(C)O3)C[C@@H]12	REAL250004919537	0	33	-1.0	-57.04	301.86	0.64	-56.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CO2)O1	REAL250004919538	0	32	-1.0	-57.13	297.23	2.11	-55.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)O1	REAL250004919539	0	35	-1.0	-54.72	300.66	1.47	-53.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3C4CC2C(=O)C43)O1	REAL250004919540	0	32	-1.0	-47.95	291.01	1.75	-46.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)O1	REAL250004919541	0	35	-1.0	-50.58	309.77	3.14	-47.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC(C)=NN2C)O1	REAL250004919542	0	34	-1.0	-52.08	311.71	0.76	-51.32
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919543	0	39	-1.0	-51.20	324.81	2.97	-48.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC(C)(C)C3)O1	REAL250004919544	0	38	-1.0	-52.84	327.91	3.50	-49.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC23CCC3)O1	REAL250004919545	0	38	-1.0	-53.80	316.84	3.18	-50.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)O1	REAL250004919546	0	25	-1.0	-49.84	251.51	0.66	-49.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)O1	REAL250004919547	0	25	-1.0	-49.57	251.51	0.66	-48.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC23CC(C)(C2)OC3)O1	REAL250004919548	0	36	-1.0	-52.19	312.12	0.88	-51.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)O1	REAL250004919549	0	32	-1.0	-53.83	289.48	2.30	-51.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)O1	REAL250004919550	0	28	-1.0	-56.16	267.84	0.96	-55.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)O1	REAL250004919551	0	31	-1.0	-48.78	280.32	1.74	-47.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C2CCOC2)O1	REAL250004919552	0	32	-1.0	-48.37	287.87	-0.22	-48.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)CO2)O1	REAL250004919553	0	36	-1.0	-54.55	312.26	2.03	-52.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)O1	REAL250004919554	0	30	-1.0	-49.64	273.87	-0.53	-50.17
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=C1	REAL250004919555	0	30	-1.0	-54.47	287.78	-1.64	-56.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)O1	REAL250004919556	0	31	-1.0	-52.52	280.90	1.78	-50.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)(F)F)O1	REAL250004919557	0	31	-1.0	-50.29	293.49	2.01	-48.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)O1	REAL250004919558	0	32	-1.0	-52.69	281.73	-0.37	-53.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC(=O)C2)O1	REAL250004919559	0	36	-1.0	-50.41	305.97	1.80	-48.61
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C1	REAL250004919560	0	33	-1.0	-48.45	307.16	0.05	-48.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)O2)O1	REAL250004919561	0	36	-1.0	-55.37	313.91	2.26	-53.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC(C)CC2)O1	REAL250004919562	0	40	-1.0	-50.66	322.67	3.29	-47.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C3CCC3=C2)O1	REAL250004919563	0	32	-1.0	-56.56	294.66	3.43	-53.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)O1	REAL250004919564	0	28	-1.0	-49.90	267.03	1.44	-48.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)O1	REAL250004919565	0	28	-1.0	-43.97	278.32	0.21	-43.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OCC3)O1	REAL250004919566	0	36	-1.0	-50.57	308.05	0.80	-49.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)O1	REAL250004919567	0	34	-1.0	-51.16	305.53	1.75	-49.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)O1	REAL250004919568	0	33	-1.0	-51.85	296.00	1.42	-50.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C3CCC3)C2)O1	REAL250004919569	0	38	-1.0	-52.48	324.52	3.63	-48.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)O1	REAL250004919570	0	35	-1.0	-52.23	299.73	2.52	-49.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)O1	REAL250004919571	0	35	-1.0	-53.58	302.14	2.94	-50.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)O1	REAL250004919572	0	33	-1.0	-49.31	295.03	1.77	-47.54
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=NO1	REAL250004919573	0	33	-1.0	-55.93	304.63	1.44	-54.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)O1	REAL250004919574	0	27	-1.0	-55.09	264.47	1.54	-53.55
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919575	0	35	-1.0	-53.31	308.79	-1.82	-55.13
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C=CS1	REAL250004919576	0	31	-1.0	-53.09	296.68	2.48	-50.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)O1	REAL250004919577	0	37	0.0	-58.69	314.64	2.13	-56.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F)O1	REAL250004919578	0	33	-1.0	-52.82	290.84	1.44	-51.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CC3CC3C2)O1	REAL250004919579	0	33	-1.0	-47.86	296.82	2.07	-45.79
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919580	0	27	-1.0	-53.63	269.86	0.56	-53.07
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004919581	0	27	-1.0	-53.10	262.88	1.63	-51.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)O1	REAL250004919582	0	26	-1.0	-49.15	253.96	-3.96	-53.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)O1	REAL250004919583	0	33	-1.0	-50.83	296.70	-1.33	-52.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(Cl)=C2)O1	REAL250004919584	0	25	-1.0	-48.41	266.93	0.59	-47.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)O1	REAL250004919585	0	33	-1.0	-53.42	287.08	2.63	-50.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)O1	REAL250004919586	0	32	-1.0	-52.03	291.50	2.39	-49.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C(C)=C2)O1	REAL250004919587	0	32	-1.0	-61.11	295.49	2.06	-59.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)O1	REAL250004919588	0	27	-1.0	-51.47	266.26	-2.58	-54.05
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)O2)C1	REAL250004919589	0	31	-1.0	-49.35	289.15	2.61	-46.74
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)N=C2)C1	REAL250004919590	0	38	-1.0	-56.23	325.92	3.03	-53.20
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCOCC2)C1	REAL250004919591	0	38	-1.0	-51.65	305.26	1.83	-49.82
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)O1	REAL250004919592	0	38	-1.0	-54.85	326.53	4.20	-50.65
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=C2)C1	REAL250004919593	0	35	-1.0	-53.79	310.51	4.50	-49.29
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CC=CC(F)=C2)C1	REAL250004919594	0	37	-1.0	-50.22	318.46	4.75	-45.47
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCCCC2)C1	REAL250004919595	0	43	-1.0	-51.17	332.19	4.98	-46.19
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=C1	REAL250004919596	0	40	-1.0	-51.89	333.45	5.36	-46.53
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=C1F	REAL250004919597	0	37	-1.0	-52.03	316.37	4.81	-47.22
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=N1	REAL250004919598	0	37	-1.0	-49.75	316.77	0.83	-48.92
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)C1	REAL250004919599	0	41	-1.0	-53.44	317.90	4.54	-48.90
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)C1	REAL250004919600	0	34	-1.0	-49.19	296.63	4.18	-45.01
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C1	REAL250004919601	0	33	-1.0	-52.28	284.64	2.34	-49.94
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)C1	REAL250004919602	0	34	-1.0	-49.57	302.83	3.81	-45.76
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C1	REAL250004919603	0	31	-1.0	-54.66	272.09	2.01	-52.65
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)SC=C1	REAL250004919604	0	34	-1.0	-53.31	297.77	3.67	-49.64
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)S1	REAL250004919605	0	34	-1.0	-54.67	302.69	3.82	-50.85
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)C1	REAL250004919606	0	35	-1.0	-54.45	304.62	3.38	-51.07
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=C1	REAL250004919607	0	38	-1.0	-53.80	319.64	3.42	-50.38
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)C1	REAL250004919608	0	34	-1.0	-60.15	294.23	4.16	-55.99
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C1	REAL250004919609	0	34	-1.0	-55.20	289.90	4.09	-51.11
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2)C1	REAL250004919610	0	40	-1.0	-50.87	333.74	5.54	-45.33
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCCC2)C1	REAL250004919611	0	40	-1.0	-51.31	314.44	4.24	-47.07
CCCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919612	0	39	-1.0	-50.21	316.83	4.07	-46.14
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CSC=C2)C1	REAL250004919613	0	31	-1.0	-54.66	280.84	2.98	-51.68
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=CO1	REAL250004919614	0	34	-1.0	-53.88	290.41	2.76	-51.12
CC1CCC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)C1	REAL250004919615	0	38	-1.0	-52.48	307.40	4.21	-48.27
CC1CCC(S(=O)(=O)[N-]C(=O)C2=COC=C2)C1	REAL250004919616	0	31	-1.0	-55.57	272.41	2.01	-53.56
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004919617	0	38	-1.0	-58.26	319.15	3.40	-54.86
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2)C1	REAL250004919618	0	35	-1.0	-48.65	311.03	4.50	-44.15
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCC2)C1	REAL250004919619	0	37	-1.0	-51.82	295.39	3.62	-48.20
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919620	0	37	-1.0	-54.45	305.70	4.72	-49.73
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004919621	0	40	-1.0	-54.98	327.10	5.39	-49.59
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=CC(C)=C1	REAL250004919622	0	40	-1.0	-57.18	332.48	5.42	-51.76
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2CCCC2)C1	REAL250004919623	0	43	-1.0	-50.75	338.04	5.13	-45.62
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)C1	REAL250004919624	0	34	-1.0	-54.06	296.09	4.17	-49.89
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CC=C(F)C=C2)C1	REAL250004919625	0	37	-1.0	-47.81	318.71	4.74	-43.07
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C1	REAL250004919626	0	31	-1.0	-53.77	280.86	3.03	-50.74
CC1CCC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C1	REAL250004919627	0	39	-1.0	-48.42	305.53	3.54	-44.88
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=NN1C	REAL250004919628	0	37	-1.0	-54.36	309.60	2.25	-52.11
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004919629	0	40	-1.0	-48.88	335.69	2.51	-46.37
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=N1	REAL250004919630	0	36	-1.0	-58.83	307.12	2.82	-56.01
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=C1	REAL250004919631	0	40	-1.0	-54.83	333.11	5.55	-49.28
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C(C)=C1	REAL250004919632	0	40	-1.0	-54.66	327.11	5.40	-49.26
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2F)C1	REAL250004919633	0	37	-1.0	-54.11	318.03	4.73	-49.38
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004919634	0	37	-1.0	-56.66	311.08	4.77	-51.89
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=C1C	REAL250004919635	0	40	-1.0	-57.21	328.05	5.31	-51.90
CC(C)CCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919636	0	39	-1.0	-50.45	312.90	3.81	-46.64
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)C1	REAL250004919637	0	34	-1.0	-53.97	294.08	1.80	-52.17
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C1	REAL250004919638	0	38	-1.0	-51.35	306.06	4.14	-47.21
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C(C)O1	REAL250004919639	0	37	-1.0	-54.39	312.32	3.59	-50.80
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919640	0	40	-1.0	-51.96	329.83	5.21	-46.75
CC1CCC(S(=O)(=O)[N-]C(=O)CN2C=CC=CC2=O)C1	REAL250004919641	0	37	-1.0	-60.16	316.77	3.33	-56.83
CC1CCC(S(=O)(=O)[N-]C(=O)CSCC#N)C1	REAL250004919642	0	32	-1.0	-53.24	296.21	2.81	-50.43
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)C1	REAL250004919643	0	35	-1.0	-56.39	293.74	3.96	-52.43
COC(=O)NCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919644	0	35	-1.0	-46.32	301.83	-1.16	-47.48
CSC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919645	0	34	-1.0	-52.53	293.84	2.76	-49.77
CCSCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919646	0	37	-1.0	-48.18	318.53	3.87	-44.31
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)O1	REAL250004919647	0	37	-1.0	-55.27	315.49	3.61	-51.66
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN(C)C(=O)C=C2)C1	REAL250004919648	0	37	-1.0	-48.80	314.48	2.88	-45.92
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=NN1C	REAL250004919649	0	40	-1.0	-55.01	331.96	2.98	-52.03
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004919650	0	37	-1.0	-49.10	314.19	1.73	-47.37
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2CCCO2)C1	REAL250004919651	0	41	-1.0	-51.79	330.51	2.80	-48.99
CC1CCC(S(=O)(=O)[N-]C(=O)C2COCCO2)C1	REAL250004919652	0	36	-1.0	-52.27	297.15	0.98	-51.29
CC1CCC(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)C1	REAL250004919653	0	36	-1.0	-48.26	306.45	3.43	-44.83
COCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919654	0	37	-1.0	-52.00	307.50	1.58	-50.42
CCOC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919655	0	37	-1.0	-53.85	307.13	2.66	-51.19
CCOCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919656	0	40	-1.0	-51.92	329.36	2.55	-49.37
CC(C)OCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919657	0	40	-1.0	-48.54	328.13	2.53	-46.01
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919658	0	38	-1.0	-56.14	322.84	1.75	-54.39
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919659	0	35	-1.0	-60.47	295.01	2.55	-57.92
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2=CC=NN2C)C1	REAL250004919660	0	38	-1.0	-51.22	324.63	2.85	-48.37
CC1CCC(S(=O)(=O)[N-]C(=O)COCC2CC2)C1	REAL250004919661	0	38	-1.0	-52.98	318.53	3.50	-49.48
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=C1	REAL250004919662	0	37	-1.0	-56.08	311.70	4.77	-51.31
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCCC2)C1	REAL250004919663	0	40	-1.0	-50.59	315.46	4.29	-46.30
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1C	REAL250004919664	0	40	-1.0	-55.25	322.54	5.27	-49.98
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)C1	REAL250004919665	0	34	-1.0	-49.79	302.03	3.63	-46.16
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919666	0	45	-1.0	-50.29	349.85	5.85	-44.44
CCC(CC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919667	0	39	-1.0	-50.19	306.85	4.31	-45.88
CCCCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919668	0	42	-1.0	-50.03	338.32	4.86	-45.17
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919669	0	37	-1.0	-57.75	313.12	0.07	-57.68
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCCO2)C1	REAL250004919670	0	38	-1.0	-56.57	308.14	2.72	-53.85
COCCSCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919671	0	38	-1.0	-49.87	330.53	2.14	-47.73
CCOC1CC1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919672	0	38	-1.0	-56.91	316.24	3.63	-53.28
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919673	0	35	-1.0	-46.40	296.07	2.70	-43.70
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919674	0	38	-1.0	-46.13	314.86	3.38	-42.75
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919675	0	37	-1.0	-48.66	311.57	0.26	-48.40
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)O1	REAL250004919676	0	34	-1.0	-55.47	294.00	2.83	-52.64
C=CCSCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919677	0	35	-1.0	-51.49	309.67	3.63	-47.86
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)OC=C1	REAL250004919678	0	34	-1.0	-54.89	289.98	2.65	-52.24
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C(C)O1	REAL250004919679	0	40	-1.0	-57.34	337.10	4.24	-53.10
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)N1C	REAL250004919680	0	38	-1.0	-57.11	313.04	4.43	-52.68
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919681	0	37	-1.0	-50.90	312.10	4.79	-46.11
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC(C3CC3)=NN2)C1	REAL250004919682	0	38	-1.0	-49.43	322.66	2.50	-46.93
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C(C)N1C	REAL250004919683	0	41	-1.0	-61.22	334.04	4.57	-56.65
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)C1	REAL250004919684	0	37	-1.0	-50.33	314.20	3.61	-46.72
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919685	0	36	-1.0	-49.41	310.78	2.87	-46.54
CC1CCC(S(=O)(=O)[N-]C(=O)COC2CCCC2)C1	REAL250004919686	0	41	-1.0	-54.04	331.30	3.99	-50.05
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919687	0	40	-1.0	-48.29	331.86	1.07	-47.22
CC1CCC(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)C1	REAL250004919688	0	37	-1.0	-49.65	314.44	2.66	-46.99
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919689	0	37	-1.0	-59.07	309.32	1.77	-57.30
CC(C)SCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919690	0	37	-1.0	-51.89	315.13	3.70	-48.19
CCCCSCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919691	0	40	-1.0	-51.08	339.86	4.65	-46.43
CSCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919692	0	31	-1.0	-51.23	275.39	2.18	-49.05
CSCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919693	0	34	-1.0	-48.00	297.06	2.99	-45.01
CC1CCC(S(=O)(=O)[N-]C(=O)CSC(C)(C)C)C1	REAL250004919694	0	40	-1.0	-52.35	331.73	4.18	-48.17
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919695	0	38	-1.0	-61.32	317.00	4.50	-56.82
CCCCCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919696	0	45	-1.0	-50.07	359.82	5.64	-44.43
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004919697	0	40	-1.0	-49.27	333.02	2.27	-47.00
CCCSCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919698	0	37	-1.0	-51.29	318.36	3.87	-47.42
CC(=CC(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1CC1	REAL250004919699	0	38	-1.0	-52.45	309.63	4.40	-48.05
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=CC=N1	REAL250004919700	0	37	-1.0	-52.77	317.03	0.82	-51.95
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CNC(C(N)=O)=C2)C1	REAL250004919701	0	36	-1.0	-65.23	313.20	-1.39	-66.62
CC1CCC(S(=O)(=O)[N-]C(=O)C=C(C2CC2)C2CC2)C1	REAL250004919702	0	42	-1.0	-52.91	336.48	5.69	-47.22
CC1CCC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C1	REAL250004919703	0	38	-1.0	-54.35	307.47	4.29	-50.06
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004919704	0	37	-1.0	-51.16	310.54	2.84	-48.32
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2=CN(C)N=C2)C1	REAL250004919705	0	40	-1.0	-51.90	336.51	3.27	-48.63
CCOC(CC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919706	0	40	-1.0	-53.95	328.22	3.50	-50.45
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919707	0	43	-1.0	-54.18	348.73	4.14	-50.04
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919708	0	40	-1.0	-52.07	324.84	4.54	-47.53
CC1CCC(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)C1	REAL250004919709	0	33	-1.0	-65.73	293.87	-1.15	-66.88
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919710	0	41	-1.0	-54.24	338.27	4.24	-50.00
CC(CC(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1CC1	REAL250004919711	0	40	-1.0	-50.05	319.92	4.49	-45.56
CC(C)OCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919712	0	37	-1.0	-53.37	307.18	2.70	-50.67
CC1CCC(S(=O)(=O)[N-]C(=O)CC(C2CC2)C2CC2)C1	REAL250004919713	0	44	-1.0	-49.95	350.48	5.93	-44.02
C=CCCOCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919714	0	38	-1.0	-52.68	321.22	3.33	-49.35
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C(=O)N1	REAL250004919715	0	37	-1.0	-68.57	313.86	1.94	-66.63
COCCOCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919716	0	41	-1.0	-50.32	341.48	1.05	-49.27
CC1CCC(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C1	REAL250004919717	0	35	-1.0	-48.37	292.57	-0.71	-49.08
CCCOCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919718	0	37	-1.0	-53.04	308.40	2.77	-50.27
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919719	0	43	-1.0	-53.69	350.12	4.23	-49.46
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919720	0	43	-1.0	-52.75	347.47	4.06	-48.69
COCCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919721	0	40	-1.0	-49.66	329.00	2.36	-47.30
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919722	0	41	-1.0	-53.33	341.44	4.01	-49.32
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)S1	REAL250004919723	0	33	-1.0	-53.07	297.76	1.88	-51.19
CCC(OC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919724	0	37	-1.0	-53.64	301.95	2.38	-51.26
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)C1	REAL250004919725	0	34	-1.0	-50.24	288.60	2.26	-47.98
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C(F)(F)F)CC2)C1	REAL250004919726	0	34	-1.0	-47.83	297.65	3.79	-44.04
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)C1	REAL250004919727	0	37	-1.0	-52.97	315.46	2.51	-50.46
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919728	0	40	-1.0	-51.75	332.35	3.69	-48.06
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004919729	0	40	-1.0	-52.11	333.46	5.35	-46.76
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919730	0	39	-1.0	-52.17	306.98	3.43	-48.74
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCCCC2)C1	REAL250004919731	0	43	-1.0	-51.36	325.58	4.72	-46.64
COC(C)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919732	0	37	-1.0	-52.08	305.14	2.29	-49.79
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CCOCC2)C1	REAL250004919733	0	41	-1.0	-50.59	319.06	2.20	-48.39
CCCC(C)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919734	0	42	-1.0	-49.82	330.29	4.50	-45.32
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919735	0	45	-1.0	-49.98	347.44	5.01	-44.97
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004919736	0	37	-1.0	-60.21	315.63	4.83	-55.38
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCOC2)C1	REAL250004919737	0	38	-1.0	-49.46	305.22	1.86	-47.60
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CSC=N2)C1	REAL250004919738	0	30	-1.0	-57.11	275.38	0.92	-56.19
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CC3CCC2C3)C1	REAL250004919739	0	44	-1.0	-52.55	336.73	5.24	-47.31
CCC=C(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919740	0	37	-1.0	-53.82	303.34	3.92	-49.90
CC1CCC(S(=O)(=O)[N-]C(=O)CCCN2C=CC=N2)C1	REAL250004919741	0	40	-1.0	-57.54	335.94	3.46	-54.08
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)N=CO1	REAL250004919742	0	33	-1.0	-55.26	284.91	-0.69	-55.95
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)C1	REAL250004919743	0	40	-1.0	-53.04	314.41	4.10	-48.94
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CN(C)C2=O)C1	REAL250004919744	0	37	-1.0	-71.29	312.63	3.24	-68.05
CC1CCC(S(=O)(=O)[N-]C(=O)C2=COC=N2)C1	REAL250004919745	0	30	-1.0	-55.27	266.92	-1.48	-56.75
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919746	0	38	-1.0	-53.19	323.96	-0.53	-53.72
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)C1	REAL250004919747	0	41	-1.0	-51.54	328.23	4.95	-46.59
CC1CCC(S(=O)(=O)[N-]C(=O)CCCC(C)(C)C)C1	REAL250004919748	0	45	-1.0	-50.59	350.56	4.98	-45.61
CCC(CC(=O)[N-]S(=O)(=O)C1CCC(C)C1)C(C)C	REAL250004919749	0	45	-1.0	-50.45	336.20	4.60	-45.85
COCC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919750	0	37	-1.0	-48.50	305.71	1.50	-47.00
C=CCOCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919751	0	35	-1.0	-53.29	299.81	2.54	-50.75
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=CC=C1F	REAL250004919752	0	37	-1.0	-50.40	316.36	4.80	-45.60
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919753	0	37	-1.0	-55.50	312.22	2.37	-53.13
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=N1	REAL250004919754	0	37	-1.0	-53.92	315.59	2.67	-51.25
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=N1	REAL250004919755	0	36	-1.0	-47.26	311.97	-1.18	-48.44
CCCCOCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919756	0	40	-1.0	-52.84	329.90	3.55	-49.29
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCOCC2)C1	REAL250004919757	0	41	-1.0	-49.66	323.25	2.58	-47.08
CSCC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919758	0	37	-1.0	-48.43	315.47	3.53	-44.90
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C32)C1	REAL250004919759	0	38	-1.0	-53.39	317.10	5.24	-48.15
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)C1	REAL250004919760	0	43	-1.0	-52.32	335.05	4.86	-47.46
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2CC2)C1	REAL250004919761	0	37	-1.0	-49.89	305.74	4.06	-45.83
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919762	0	39	-1.0	-50.21	306.90	3.56	-46.65
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCSCC2)C1	REAL250004919763	0	38	-1.0	-48.94	313.60	3.98	-44.96
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=N1	REAL250004919764	0	40	-1.0	-61.29	333.52	3.13	-58.16
CC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C(C)(C)C	REAL250004919765	0	42	-1.0	-49.18	318.80	3.88	-45.30
COC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919766	0	37	-1.0	-54.76	298.78	2.15	-52.61
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)C1	REAL250004919767	0	39	-1.0	-56.47	310.10	2.17	-54.30
CCCC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919768	0	39	-1.0	-51.22	312.50	3.79	-47.43
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)N=NN1C	REAL250004919769	0	36	-1.0	-56.06	305.62	0.79	-55.27
CC1CCC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)C1	REAL250004919770	0	42	-1.0	-50.75	329.07	4.20	-46.55
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC=CC2)C1	REAL250004919771	0	35	-1.0	-51.23	287.58	3.48	-47.75
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)N=CO1	REAL250004919772	0	36	-1.0	-55.84	306.40	0.09	-55.75
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2CCCCC2)C1	REAL250004919773	0	44	-1.0	-52.67	349.14	5.61	-47.06
CSCCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919774	0	40	-1.0	-49.31	340.06	4.53	-44.78
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCOC2)C1	REAL250004919775	0	38	-1.0	-50.34	306.26	1.73	-48.61
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)C1	REAL250004919776	0	43	-1.0	-51.64	328.70	4.66	-46.98
CC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1=CC=CO1	REAL250004919777	0	37	-1.0	-53.99	312.89	3.90	-50.09
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004919778	0	37	-1.0	-51.94	317.49	4.84	-47.10
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCC2)C1	REAL250004919779	0	37	-1.0	-50.47	300.49	3.77	-46.70
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919780	0	42	-1.0	-48.64	319.75	4.03	-44.61
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2CCC(C)C2)O1	REAL250004919781	0	40	-1.0	-54.80	335.38	4.70	-50.10
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919782	0	36	-1.0	-51.46	300.89	2.95	-48.51
CC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1CCCC1	REAL250004919783	0	43	-1.0	-52.45	333.41	4.81	-47.64
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C(F)=C1	REAL250004919784	0	37	-1.0	-59.90	315.62	4.84	-55.06
CCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004919785	0	37	-1.0	-53.53	304.76	3.70	-49.83
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919786	0	34	-1.0	-53.62	297.73	3.61	-50.01
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)S2)C1	REAL250004919787	0	32	-1.0	-47.09	302.47	3.61	-43.48
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)O1	REAL250004919788	0	37	-1.0	-55.88	311.89	3.47	-52.41
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2CCC2)C1	REAL250004919789	0	40	-1.0	-50.64	321.77	4.55	-46.09
C=CCOCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919790	0	41	-1.0	-52.07	342.26	3.12	-48.95
CC1CCC(S(=O)(=O)[N-]C(=O)C2=COCC2)C1	REAL250004919791	0	33	-1.0	-52.22	280.39	1.59	-50.63
CC1CCC(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)C1	REAL250004919792	0	33	-1.0	-44.83	291.97	2.91	-41.92
CC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1CC1	REAL250004919793	0	37	-1.0	-50.56	302.53	3.83	-46.73
CC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1=CN(C)N=C1	REAL250004919794	0	40	-1.0	-54.98	334.39	3.04	-51.94
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)C1	REAL250004919795	0	37	-1.0	-51.24	314.19	3.44	-47.80
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919796	0	45	-1.0	-50.51	340.35	4.71	-45.80
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919797	0	36	-1.0	-57.27	301.54	2.83	-54.44
CCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCC1	REAL250004919798	0	40	-1.0	-53.94	315.77	4.00	-49.94
CC1CCC(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)C1	REAL250004919799	0	43	-1.0	-51.63	332.16	4.64	-46.99
CCOCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919800	0	37	-1.0	-48.24	307.86	1.78	-46.46
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2CCOC2)C1	REAL250004919801	0	41	-1.0	-51.65	327.79	2.53	-49.12
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC(C#N)=CS2)C1	REAL250004919802	0	32	-1.0	-51.20	301.79	3.42	-47.78
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C1	REAL250004919803	0	37	-1.0	-52.97	297.94	3.56	-49.41
C=CCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919804	0	37	-1.0	-50.22	308.14	3.86	-46.36
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2CCC(C)C2)O1	REAL250004919805	0	40	-1.0	-50.81	336.11	4.43	-46.38
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=N1	REAL250004919806	0	37	-1.0	-55.50	317.69	0.73	-54.77
CC1CCC(S(=O)(=O)[N-]C(=O)COC2CCOC2)C1	REAL250004919807	0	39	-1.0	-51.93	322.27	1.36	-50.57
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)C1	REAL250004919808	0	41	-1.0	-53.32	325.05	4.96	-48.36
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)C1	REAL250004919809	0	34	-1.0	-45.39	292.57	3.16	-42.23
CCCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004919810	0	40	-1.0	-54.14	326.37	4.44	-49.70
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919811	0	45	-1.0	-53.71	338.86	4.38	-49.33
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CCCC2)C1	REAL250004919812	0	35	-1.0	-54.52	290.38	3.65	-50.87
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)C1	REAL250004919813	0	35	-1.0	-60.32	298.84	3.63	-56.69
CC1CCC(S(=O)(=O)[N-]C(=O)C=C2CCC2)C1	REAL250004919814	0	35	-1.0	-54.27	291.21	3.69	-50.58
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCCCO2)C1	REAL250004919815	0	41	-1.0	-54.60	326.15	3.56	-51.04
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)C1	REAL250004919816	0	38	-1.0	-52.84	306.68	1.86	-50.98
CCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)COC1	REAL250004919817	0	38	-1.0	-52.19	307.40	1.62	-50.57
COCC(C)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919818	0	40	-1.0	-51.10	323.50	2.19	-48.91
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919819	0	40	-1.0	-51.39	330.32	3.88	-47.51
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)C1	REAL250004919820	0	36	-1.0	-51.26	306.88	2.90	-48.36
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919821	0	40	-1.0	-54.02	324.24	5.42	-48.60
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)C1	REAL250004919822	0	38	-1.0	-50.65	311.05	0.26	-50.39
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919823	0	36	-1.0	-51.89	300.93	2.91	-48.98
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919824	0	40	-1.0	-52.03	316.23	4.29	-47.74
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C1	REAL250004919825	0	38	-1.0	-53.17	309.87	4.42	-48.75
CCC(CC)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919826	0	42	-1.0	-50.72	322.92	4.24	-46.48
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)C1	REAL250004919827	0	33	-1.0	-47.96	291.06	2.38	-45.58
CCCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCC1	REAL250004919828	0	43	-1.0	-54.55	339.30	4.88	-49.67
CCC(=CC(=O)[N-]S(=O)(=O)C1CCC(C)C1)CC	REAL250004919829	0	40	-1.0	-51.73	322.11	4.45	-47.28
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004919830	0	36	-1.0	-52.76	306.09	2.97	-49.79
CC1CCC(CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004919831	0	43	-1.0	-51.25	336.31	4.91	-46.34
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004919832	0	41	-1.0	-53.45	327.35	4.91	-48.54
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004919833	0	40	-1.0	-54.18	317.88	4.06	-50.12
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCSC2)C1	REAL250004919834	0	35	-1.0	-46.64	294.88	3.29	-43.35
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)C1	REAL250004919835	0	36	-1.0	-55.96	308.06	2.51	-53.45
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)C1	REAL250004919835	1	36	-1.0	-55.96	308.06	2.51	-53.45
CC1CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004919836	0	37	-1.0	-52.13	299.71	3.64	-48.49
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004919837	0	37	-1.0	-56.43	313.62	3.44	-52.99
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919838	0	39	-1.0	-47.88	324.14	3.05	-44.83
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919839	0	41	-1.0	-50.18	333.65	5.14	-45.04
CSC=CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919840	0	32	-1.0	-51.61	287.98	2.64	-48.97
CCC1CCC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)O1	REAL250004919841	0	41	-1.0	-56.38	330.30	3.77	-52.61
CCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCCC1	REAL250004919842	0	43	-1.0	-51.73	327.70	5.40	-46.33
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1F	REAL250004919843	0	37	-1.0	-61.01	314.53	4.79	-56.22
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919844	0	39	-1.0	-57.11	319.55	3.51	-53.60
CC1CCC(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)C1	REAL250004919845	0	41	-1.0	-51.80	326.61	5.04	-46.76
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C1	REAL250004919846	0	37	-1.0	-51.04	299.47	3.64	-47.40
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)N=C1	REAL250004919847	0	36	-1.0	-58.04	306.95	2.85	-55.19
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)O1	REAL250004919848	0	37	-1.0	-53.71	314.71	3.64	-50.07
CCCC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C(C)C	REAL250004919849	0	45	-1.0	-50.28	344.52	5.59	-44.69
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919850	0	41	-1.0	-56.91	334.27	5.45	-51.46
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919851	0	37	-1.0	-59.24	314.69	1.91	-57.33
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919852	0	45	-1.0	-50.73	349.16	5.79	-44.94
CC1CCC(S(=O)(=O)[N-]C(=O)C2SCCS2)C1	REAL250004919853	0	33	-1.0	-53.10	296.90	3.45	-49.65
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919854	0	40	-1.0	-49.16	324.36	2.14	-47.02
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C1	REAL250004919855	0	34	-1.0	-52.01	293.39	2.85	-49.16
CSC(C)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919856	0	37	-1.0	-52.36	312.89	3.53	-48.83
COCCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004919857	0	41	-1.0	-53.30	338.31	2.77	-50.53
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919858	0	37	-1.0	-48.68	312.10	4.79	-43.89
CCC(SC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919859	0	37	-1.0	-48.92	314.22	3.61	-45.31
CC1CCC(S(=O)(=O)[N-]C(=O)COC2(C)CCC2)C1	REAL250004919860	0	41	-1.0	-54.64	329.23	3.73	-50.91
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCCO2)C1	REAL250004919861	0	38	-1.0	-55.04	306.28	2.96	-52.08
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCC1	REAL250004919862	0	38	-1.0	-53.76	306.64	4.25	-49.51
CCC(C)OCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919863	0	40	-1.0	-53.81	327.95	3.51	-50.30
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C1	REAL250004919864	0	37	-1.0	-51.06	299.33	3.65	-47.41
CC1CCC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)C1	REAL250004919865	0	41	-1.0	-54.46	320.81	4.53	-49.93
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCCS2)C1	REAL250004919866	0	38	-1.0	-54.13	315.06	3.99	-50.14
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)COC2)C1	REAL250004919867	0	35	-1.0	-48.11	289.21	0.84	-47.27
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCC2C)C1	REAL250004919868	0	40	-1.0	-52.08	311.13	4.05	-48.03
COCCCOCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919869	0	41	-1.0	-54.62	342.08	1.84	-52.78
CC1CCC(S(=O)(=O)[N-]C(=O)COC(C)(C)C)C1	REAL250004919870	0	40	-1.0	-54.02	321.21	3.10	-50.92
COCCCC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919871	0	43	-1.0	-50.31	346.17	2.86	-47.45
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=CC(=O)N1	REAL250004919872	0	37	-1.0	-59.60	315.82	1.60	-58.00
CSC(C)CCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919873	0	40	-1.0	-51.57	334.80	4.29	-47.28
C#CCCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919874	0	38	-1.0	-50.11	322.61	4.59	-45.52
COCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004919875	0	38	-1.0	-55.56	313.11	2.92	-52.64
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C(C)=N1	REAL250004919876	0	38	-1.0	-47.34	317.88	2.65	-44.69
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)OC=N1	REAL250004919877	0	33	-1.0	-51.58	284.77	-0.71	-52.29
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)O1	REAL250004919878	0	36	-1.0	-52.53	306.76	0.02	-52.51
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919879	0	40	-1.0	-55.78	333.70	3.09	-52.69
CC1CCC(S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl)C1	REAL250004919880	0	30	-1.0	-43.67	284.16	2.91	-40.76
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2=CC=CN=C2)C1	REAL250004919881	0	39	-1.0	-50.47	328.28	3.71	-46.76
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919882	0	38	-1.0	-47.09	322.09	-0.30	-47.39
CC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)=C1CCCC1	REAL250004919883	0	41	-1.0	-54.80	324.88	5.06	-49.74
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=C2)C1	REAL250004919884	0	39	-1.0	-49.38	328.32	3.73	-45.65
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)C1	REAL250004919885	0	39	-1.0	-53.46	327.63	3.72	-49.74
C#CCOCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919886	0	36	-1.0	-48.94	313.64	2.33	-46.61
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919887	0	45	-1.0	-51.49	340.36	4.67	-46.82
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCOC(C)C2)C1	REAL250004919888	0	41	-1.0	-51.87	326.44	2.59	-49.28
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004919889	0	40	-1.0	-52.30	315.71	4.20	-48.10
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)C1	REAL250004919890	0	34	-1.0	-49.69	297.64	2.70	-46.99
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C1	REAL250004919891	0	32	-1.0	-47.28	279.58	2.13	-45.15
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919892	0	42	-1.0	-52.95	322.92	3.91	-49.04
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)C1	REAL250004919893	0	39	-1.0	-49.81	314.81	2.37	-47.44
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C1	REAL250004919894	0	36	-1.0	-52.61	296.93	1.90	-50.71
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004919895	0	37	-1.0	-50.34	315.09	3.43	-46.91
CC#CCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919896	0	38	-1.0	-52.79	322.94	4.77	-48.02
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)C1	REAL250004919897	0	38	-1.0	-53.64	305.19	1.56	-52.08
CC1CCC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C1	REAL250004919898	0	38	-1.0	-51.91	305.68	4.15	-47.76
CC1CCC(S(=O)(=O)[N-]C(=O)CN2CCOCC2)C1	REAL250004919899	0	40	-1.0	-50.26	318.53	-0.35	-50.61
COC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCC1	REAL250004919900	0	38	-1.0	-51.36	307.44	1.79	-49.57
CC(=O)NCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919901	0	34	-1.0	-47.85	291.01	-0.57	-48.42
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919902	0	33	-1.0	-47.24	291.76	2.24	-45.00
CCC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=NN1C	REAL250004919903	0	40	-1.0	-62.04	334.89	2.99	-59.05
CC1CCC(S(=O)(=O)[N-]C(=O)C2COCCN2C)C1	REAL250004919904	0	40	-1.0	-50.59	318.70	-0.61	-51.20
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)C1	REAL250004919905	0	41	-1.0	-54.65	320.27	2.34	-52.31
C#CCCCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919906	0	41	-1.0	-51.82	344.11	5.38	-46.44
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)C1	REAL250004919907	0	43	-1.0	-52.48	335.69	4.72	-47.76
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=N1	REAL250004919908	0	40	-1.0	-53.43	337.09	3.43	-50.00
COC(C)CCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919909	0	40	-1.0	-51.58	327.04	2.36	-49.22
C[C@H](C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1=CC=CC=C1	REAL250004919910	0	40	-1.0	-52.37	328.98	5.21	-47.16
C[C@@H](C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1=CC=CC=C1	REAL250004919911	0	40	-1.0	-52.35	328.94	5.21	-47.14
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919912	0	42	-1.0	-50.44	324.91	4.19	-46.25
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919913	0	43	-1.0	-52.07	349.63	3.29	-48.78
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)N2C)C1	REAL250004919914	0	38	-1.0	-51.37	313.41	1.71	-49.66
C=CCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCC1	REAL250004919915	0	41	-1.0	-52.22	327.52	5.24	-46.98
COC1(CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCC1	REAL250004919916	0	41	-1.0	-53.30	327.40	3.47	-49.83
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCOC2C)C1	REAL250004919917	0	41	-1.0	-53.84	318.41	3.23	-50.61
C#CCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919918	0	35	-1.0	-51.84	301.11	3.81	-48.03
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)C1	REAL250004919919	0	39	-1.0	-53.46	327.63	3.72	-49.74
CC1CCC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C1	REAL250004919920	0	37	-1.0	-50.26	302.97	3.72	-46.54
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=N2)C1	REAL250004919921	0	38	-1.0	-50.95	322.61	3.51	-47.44
CCC(C)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919922	0	39	-1.0	-50.00	308.79	3.74	-46.26
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)C1	REAL250004919923	0	43	-1.0	-52.58	327.57	4.55	-48.03
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=N1	REAL250004919924	0	40	-1.0	-53.91	336.40	3.34	-50.57
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=N1	REAL250004919925	0	40	-1.0	-53.99	334.25	3.18	-50.81
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)C1	REAL250004919926	0	36	-1.0	-54.66	307.34	3.08	-51.58
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004919927	0	38	-1.0	-51.42	320.34	1.46	-49.96
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=CO1	REAL250004919928	0	34	-1.0	-55.90	294.32	2.83	-53.07
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C1	REAL250004919929	0	34	-1.0	-58.15	291.13	1.14	-57.01
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919930	0	43	-1.0	-51.68	331.52	4.75	-46.93
CC1CCC(S(=O)(=O)[N-]C(=O)C2COC(C)C2)C1	REAL250004919931	0	38	-1.0	-48.37	307.37	1.79	-46.58
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919932	0	36	-1.0	-51.07	299.59	3.07	-48.00
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919933	0	37	-1.0	-50.74	310.41	3.11	-47.63
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)C1	REAL250004919934	0	41	-1.0	-55.22	321.27	4.88	-50.34
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C1	REAL250004919935	0	34	-1.0	-51.77	292.79	2.65	-49.12
CC1CCC(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)C1	REAL250004919936	0	36	-1.0	-48.94	308.24	1.44	-47.50
COC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C(C)C	REAL250004919937	0	40	-1.0	-51.80	320.80	3.75	-48.05
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCN(C)C2=O)C1	REAL250004919938	0	38	-1.0	-53.95	314.67	1.57	-52.38
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)C1	REAL250004919939	0	43	-1.0	-52.90	331.22	4.59	-48.31
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)C1	REAL250004919940	0	38	-1.0	-55.05	311.94	-0.18	-55.23
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2=CC=NN2C)C1	REAL250004919941	0	40	-1.0	-48.90	333.71	3.03	-45.87
CC1CCC(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)C1	REAL250004919942	0	37	-1.0	-50.68	301.23	3.59	-47.09
CCC1=NC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=CO1	REAL250004919943	0	36	-1.0	-55.28	310.39	0.03	-55.25
CC1CCC(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)C1	REAL250004919944	0	41	-1.0	-52.84	324.14	4.83	-48.01
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919945	0	38	-1.0	-59.77	318.53	3.21	-56.56
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCCC2C)C1	REAL250004919946	0	43	-1.0	-51.63	336.12	4.90	-46.73
CC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1=CC=CC=C1	REAL250004919947	0	40	-1.0	-52.38	328.98	5.21	-47.17
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C1	REAL250004919948	0	32	-1.0	-51.76	280.51	2.00	-49.76
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004919949	0	39	-1.0	-59.43	328.62	3.48	-55.95
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)C1	REAL250004919950	0	37	-1.0	-55.75	301.53	3.66	-52.09
CC1CCC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C1	REAL250004919951	0	34	-1.0	-49.96	285.11	3.05	-46.91
CCOCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004919952	0	41	-1.0	-55.63	334.96	3.91	-51.72
CC1CCC(S(=O)(=O)[N-]C(=O)C2OC(C)CC2C)C1	REAL250004919953	0	41	-1.0	-56.07	328.18	3.70	-52.37
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919954	0	45	-1.0	-53.20	344.42	4.66	-48.54
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)C1	REAL250004919955	0	34	-1.0	-53.27	297.66	3.44	-49.83
CCCCC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919956	0	42	-1.0	-51.17	334.00	4.57	-46.60
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)C1	REAL250004919957	0	33	-1.0	-46.33	283.62	0.86	-45.47
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCOCC2)C1	REAL250004919958	0	41	-1.0	-49.89	317.35	2.37	-47.52
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919959	0	40	-1.0	-53.24	314.88	2.84	-50.40
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NC=CS2)C1	REAL250004919960	0	30	-1.0	-53.00	276.11	1.06	-51.94
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=C(C#N)O1	REAL250004919961	0	35	-1.0	-45.24	311.11	3.30	-41.94
CC1CCC(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C1	REAL250004919962	0	37	-1.0	-41.68	304.82	3.16	-38.52
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919963	0	40	-1.0	-55.29	317.31	2.80	-52.49
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)C2)C1	REAL250004919964	0	37	-1.0	-46.43	308.05	3.74	-42.69
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCC(C)C1)[NH+](C)C	REAL250004919965	0	44	-1.0	-51.85	328.43	2.19	-49.66
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCC(C)C1)N(C)C	REAL250004919965	1	44	-1.0	-51.85	328.43	2.19	-49.66
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=CO1	REAL250004919966	0	37	-1.0	-54.43	311.88	3.54	-50.89
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCCOC2)C1	REAL250004919967	0	41	-1.0	-52.26	322.87	2.56	-49.70
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2=CN=CC=N2)C1	REAL250004919968	0	38	-1.0	-51.91	322.43	1.85	-50.06
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=CN1C	REAL250004919969	0	38	-1.0	-60.55	314.87	4.08	-56.47
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCOCC2C)C1	REAL250004919970	0	41	-1.0	-51.27	321.87	2.36	-48.91
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=NS1	REAL250004919971	0	33	-1.0	-55.96	296.60	2.26	-53.70
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=CO1	REAL250004919972	0	40	-1.0	-55.25	331.89	4.17	-51.08
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004919973	0	39	-1.0	-52.58	327.58	3.73	-48.85
CC1CCC(S(=O)(=O)[N-]C(=O)C2=COC(C3CC3)=N2)C1	REAL250004919974	0	37	-1.0	-55.63	320.38	0.84	-54.79
CSC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCC1	REAL250004919975	0	38	-1.0	-50.45	321.23	4.05	-46.40
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)O1	REAL250004919976	0	36	-1.0	-49.21	317.80	2.67	-46.54
CC1CCC(S(=O)(=O)[N-]C(=O)CCOCC(F)F)C1	REAL250004919977	0	37	-1.0	-50.62	320.88	2.10	-48.52
CC1CCC(S(=O)(=O)[N-]C(=O)CCC(F)F)C1	REAL250004919978	0	33	-1.0	-49.21	286.50	2.78	-46.43
CC=C(CC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919979	0	37	-1.0	-54.14	303.73	3.80	-50.34
CC1CCC(S(=O)(=O)[N-]C(=O)CC2OCCCO2)C1	REAL250004919980	0	39	-1.0	-52.47	317.37	2.04	-50.43
CC1CCC(S(=O)(=O)[N-]C(=O)CC2OCCO2)C1	REAL250004919981	0	36	-1.0	-53.17	299.17	1.14	-52.03
COC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1CC1	REAL250004919982	0	38	-1.0	-53.62	317.14	3.22	-50.40
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=CC=N1	REAL250004919983	0	36	-1.0	-51.83	306.44	2.94	-48.89
CC1CCC(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)C1	REAL250004919984	0	36	-1.0	-47.31	302.39	3.12	-44.19
CC1CCC(S(=O)(=O)[N-]C(=O)C2=C(C#N)N(C)N=C2)C1	REAL250004919985	0	35	-1.0	-52.96	312.43	1.89	-51.07
COC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCCC1	REAL250004919986	0	41	-1.0	-51.92	321.59	2.53	-49.39
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)C=C2)C1	REAL250004919987	0	39	-1.0	-58.81	330.98	4.91	-53.90
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919988	0	43	-1.0	-53.04	342.55	3.74	-49.30
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=N1	REAL250004919989	0	36	-1.0	-50.47	312.54	-1.18	-51.65
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)C1	REAL250004919990	0	38	-1.0	-50.41	306.98	1.72	-48.69
CC1CCC(S(=O)(=O)[N-]C(=O)C2=C(Cl)OC=C2)C1	REAL250004919991	0	31	-1.0	-52.97	287.08	2.56	-50.41
CSC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004919992	0	35	-1.0	-50.39	306.45	3.67	-46.72
CCC(C)CCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919993	0	42	-1.0	-50.42	331.12	4.46	-45.96
CC1CCC(S(=O)(=O)[N-]C(=O)C2=C3CCCC3=CO2)C1	REAL250004919994	0	38	-1.0	-58.06	317.49	3.93	-54.13
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004919995	0	41	-1.0	-50.66	327.43	2.61	-48.05
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2C)C1	REAL250004919996	0	38	-1.0	-52.68	315.97	2.06	-50.62
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)C1	REAL250004919997	0	40	-1.0	-51.64	319.24	4.10	-47.54
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=CS1	REAL250004919998	0	34	-1.0	-55.45	302.70	3.79	-51.66
CC1=COC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1C	REAL250004919999	0	37	-1.0	-55.33	310.18	3.29	-52.04
CC1CCC(S(=O)(=O)[N-]C(=O)COC(F)F)C1	REAL250004920000	0	31	-1.0	-50.71	276.66	1.36	-49.35
COCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCC1	REAL250004920001	0	41	-1.0	-55.32	328.56	3.12	-52.20
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)C1	REAL250004920002	0	33	-1.0	-53.15	288.42	0.14	-53.01
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920003	0	37	-1.0	-56.47	315.95	3.44	-53.03
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)OC=C1	REAL250004920004	0	40	-1.0	-56.45	330.89	3.98	-52.47
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920005	0	40	-1.0	-49.12	332.54	3.99	-45.13
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)C1	REAL250004920006	0	41	-1.0	-51.41	322.42	4.48	-46.93
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=CS1	REAL250004920007	0	34	-1.0	-53.37	297.78	3.69	-49.68
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)C1	REAL250004920008	0	41	-1.0	-50.97	325.45	5.05	-45.92
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2=CN=CN=C2)C1	REAL250004920009	0	38	-1.0	-48.22	323.08	3.50	-44.72
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920010	0	37	-1.0	-52.00	305.89	3.93	-48.07
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C1	REAL250004920011	0	31	-1.0	-49.89	274.64	2.71	-47.18
CC1CCC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)C1	REAL250004920012	0	43	-1.0	-53.25	331.78	4.61	-48.64
CC1CCC(S(=O)(=O)[N-]C(=O)CSC(F)F)C1	REAL250004920013	0	31	-1.0	-49.05	288.55	2.58	-46.47
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920014	0	43	-1.0	-52.77	346.65	5.24	-47.53
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920015	0	39	-1.0	-53.02	319.49	2.32	-50.70
CC(C)CCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920016	0	42	-1.0	-50.42	334.39	4.58	-45.84
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CSC(C#N)=C2)C1	REAL250004920017	0	32	-1.0	-50.88	301.47	3.51	-47.37
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NSC=C2)C1	REAL250004920018	0	30	-1.0	-55.24	274.65	1.46	-53.78
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920019	0	43	-1.0	-53.44	335.94	4.89	-48.55
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920020	0	36	-1.0	-55.83	312.92	3.20	-52.63
CCC(C)=CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920021	0	37	-1.0	-52.15	303.34	3.76	-48.39
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)C1	REAL250004920022	0	39	-1.0	-53.68	322.00	2.43	-51.25
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NN3CCCC3=C2)C1	REAL250004920023	0	38	-1.0	-64.19	317.36	2.61	-61.58
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)C1	REAL250004920024	0	43	-1.0	-53.12	328.85	4.94	-48.18
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=C(C#N)N1	REAL250004920025	0	36	-1.0	-50.39	315.15	2.71	-47.68
CC1CCC(S(=O)(=O)[N-]C(=O)C2=C3CCCN3N=C2)C1	REAL250004920026	0	38	-1.0	-57.64	317.80	2.60	-55.04
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920027	0	37	-1.0	-50.90	301.52	3.34	-47.56
CC1CCC(S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F)C1	REAL250004920028	0	39	-1.0	-58.05	315.80	3.53	-54.52
CC1CCC(S(=O)(=O)[N-]C(=O)CSC2CC2)C1	REAL250004920029	0	35	-1.0	-51.69	307.16	3.86	-47.83
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2=NN(C)C=C2)C1	REAL250004920030	0	40	-1.0	-55.57	336.27	3.18	-52.39
CC1=C(CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=NN1C	REAL250004920031	0	40	-1.0	-53.67	333.56	2.94	-50.73
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C1	REAL250004920032	0	38	-1.0	-53.25	316.21	4.75	-48.50
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=N1	REAL250004920033	0	36	-1.0	-53.26	310.23	0.98	-52.28
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920034	0	39	-1.0	-57.95	327.99	-1.28	-59.23
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920035	0	40	-1.0	-51.90	321.92	4.04	-47.86
CCC1CC1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920036	0	37	-1.0	-52.17	305.93	3.96	-48.21
CC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C(C)(F)F	REAL250004920037	0	36	-1.0	-56.26	300.43	3.16	-53.10
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920038	0	36	-1.0	-46.90	305.44	1.71	-45.19
CC1CCC(S(=O)(=O)[N-]C(=O)CCCC#N)C1	REAL250004920039	0	34	-1.0	-53.81	294.69	3.03	-50.78
CC1CCC(S(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)C1	REAL250004920040	0	38	-1.0	-51.42	313.49	4.34	-47.08
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC3CCC2CC3)C1	REAL250004920041	0	44	-1.0	-52.83	330.34	5.05	-47.78
CC1CCC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)C1	REAL250004920042	0	35	-1.0	-58.59	300.01	3.29	-55.30
CC1=CSC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004920043	0	34	-1.0	-54.16	302.49	3.70	-50.46
CCCC(OC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920044	0	40	-1.0	-53.75	323.44	3.15	-50.60
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)C1	REAL250004920045	0	34	-1.0	-61.71	293.53	1.77	-59.94
CC1CCC(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)OC=N2)C1	REAL250004920046	0	37	-1.0	-57.65	316.69	0.87	-56.78
CC1CCC(S(=O)(=O)[N-]C(=O)C2=C(F)C=CS2)C1	REAL250004920047	0	31	-1.0	-58.21	285.95	3.09	-55.12
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920048	0	43	-1.0	-51.49	339.62	2.65	-48.84
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920049	0	40	-1.0	-51.87	327.02	4.72	-47.15
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN=CS2)C1	REAL250004920050	0	30	-1.0	-51.99	275.82	1.16	-50.83
COC(C)(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1CC1	REAL250004920051	0	41	-1.0	-55.64	320.03	4.02	-51.62
CC1=NC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C(C)O1	REAL250004920052	0	36	-1.0	-55.90	306.90	0.04	-55.86
CC1CCC(S(=O)(=O)[N-]C(=O)CCCC2CC2)C1	REAL250004920053	0	40	-1.0	-50.42	326.65	4.82	-45.60
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2=NC=CC=N2)C1	REAL250004920054	0	38	-1.0	-55.40	323.42	2.69	-52.71
CC1CCC(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)C1	REAL250004920055	0	43	-1.0	-48.49	328.93	4.75	-43.74
CC1CCC(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)N=CO2)C1	REAL250004920056	0	37	-1.0	-53.78	316.36	0.93	-52.85
CC1CCC(S(=O)(=O)[N-]C(=O)C2(F)CCCCC2)C1	REAL250004920057	0	40	-1.0	-50.78	318.74	4.24	-46.54
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=N2)C1	REAL250004920058	0	34	-1.0	-54.47	306.47	2.51	-51.96
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCSC2)C1	REAL250004920059	0	38	-1.0	-48.78	314.00	3.98	-44.80
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NN3CCOC3=C2)C1	REAL250004920060	0	36	-1.0	-58.90	308.31	-0.29	-59.19
CC1CC1CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920061	0	37	-1.0	-50.42	304.59	3.90	-46.52
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)C1	REAL250004920062	0	33	-1.0	-55.24	289.03	0.29	-54.95
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CON=C2C2CC2)C1	REAL250004920063	0	37	-1.0	-51.02	317.91	3.60	-47.42
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)C1	REAL250004920064	0	34	-1.0	-54.49	288.79	3.62	-50.87
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=N1	REAL250004920065	0	39	-1.0	-52.00	328.50	3.51	-48.49
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920066	0	38	-1.0	-50.34	316.22	4.03	-46.31
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920067	0	43	-1.0	-54.03	340.66	2.50	-51.53
CC1CCC(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)C1	REAL250004920068	0	35	-1.0	-48.29	292.79	1.02	-47.27
CC1CCC(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)C1	REAL250004920069	0	37	-1.0	-51.21	311.23	3.84	-47.37
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=CN1C	REAL250004920070	0	41	-1.0	-61.23	336.29	4.81	-56.42
CC1CCC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)C1	REAL250004920071	0	40	-1.0	-52.71	316.00	4.15	-48.56
CC1CCC(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)C1	REAL250004920072	0	43	-1.0	-50.00	329.75	4.73	-45.27
CC1CCC(S(=O)(=O)[N-]C(=O)CCCCCC#N)C1	REAL250004920073	0	40	-1.0	-55.44	337.69	4.59	-50.85
CCOC1CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004920074	0	41	-1.0	-54.58	334.09	2.92	-51.66
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CCC2)C1	REAL250004920075	0	44	-1.0	-54.28	336.27	5.64	-48.64
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CCC(C)(C)CC2)C1	REAL250004920076	0	44	-1.0	-54.73	342.01	5.24	-49.49
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)C1	REAL250004920077	0	41	-1.0	-53.71	326.84	4.91	-48.80
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)N=N1	REAL250004920078	0	35	-1.0	-55.90	302.19	1.71	-54.19
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)C1	REAL250004920079	0	39	-1.0	-55.90	310.61	2.14	-53.76
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920080	0	45	-1.0	-50.08	355.89	5.36	-44.72
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)C1	REAL250004920081	0	41	-1.0	-51.26	319.69	2.61	-48.65
CC1CCC(S(=O)(=O)[N-]C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)C1	REAL250004920082	0	40	-1.0	-54.63	320.83	3.64	-50.99
CC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1CCC1	REAL250004920083	0	40	-1.0	-51.44	318.68	4.34	-47.10
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920084	0	39	-1.0	-48.65	317.39	4.52	-44.13
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920085	0	43	-1.0	-54.43	338.02	3.75	-50.68
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920086	0	37	-1.0	-61.84	311.98	2.41	-59.43
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920087	0	45	-1.0	-50.71	345.67	5.57	-45.14
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)N(C)N=C1	REAL250004920088	0	37	-1.0	-50.46	306.98	2.90	-47.56
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920089	0	43	-1.0	-49.08	337.13	2.75	-46.33
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC(F)CC2)C1	REAL250004920090	0	40	-1.0	-55.07	319.59	4.27	-50.80
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=N1	REAL250004920091	0	39	-1.0	-58.75	327.77	3.62	-55.13
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)N=C1C	REAL250004920092	0	39	-1.0	-59.46	324.15	3.37	-56.09
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CC(F)(F)C2)C1	REAL250004920093	0	37	-1.0	-49.28	313.19	3.94	-45.34
C=CCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCCC1	REAL250004920094	0	44	-1.0	-51.69	341.88	5.95	-45.74
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1	REAL250004920095	0	33	-1.0	-45.47	291.98	2.86	-42.61
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)C1	REAL250004920096	0	39	-1.0	-52.74	308.82	4.44	-48.30
CCCC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=CN1	REAL250004920097	0	41	-1.0	-60.19	337.15	3.94	-56.25
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920098	0	43	-1.0	-52.70	345.12	3.83	-48.87
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)C1	REAL250004920099	0	41	-1.0	-51.67	321.36	4.90	-46.77
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC23CC3)C1	REAL250004920100	0	35	-1.0	-52.88	295.00	3.96	-48.92
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920101	0	37	-1.0	-51.84	310.85	4.76	-47.08
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)C1	REAL250004920102	0	34	-1.0	-51.24	293.46	3.38	-47.86
CC(CC(=O)[N-]S(=O)(=O)C1CCC(C)C1)N1C=CC=N1	REAL250004920103	0	40	-1.0	-49.68	329.02	3.11	-46.57
CC1CCC(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)C1	REAL250004920104	0	35	-1.0	-51.84	297.52	3.76	-48.08
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCCC2C)C1	REAL250004920105	0	43	-1.0	-51.20	330.38	4.77	-46.43
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCC(F)C2)C1	REAL250004920106	0	40	-1.0	-50.93	320.57	4.33	-46.60
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)Cl)C1	REAL250004920107	0	34	-1.0	-50.28	302.91	3.71	-46.57
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C1	REAL250004920108	0	34	-1.0	-47.77	288.76	3.28	-44.49
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920109	0	40	-1.0	-50.36	317.95	3.85	-46.51
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004920110	0	44	-1.0	-52.14	343.71	5.31	-46.83
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)C1	REAL250004920111	0	41	-1.0	-52.21	327.63	4.84	-47.37
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004920112	0	37	-1.0	-58.84	315.25	1.54	-57.30
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=N1	REAL250004920113	0	37	-1.0	-61.96	314.83	2.62	-59.34
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)C1	REAL250004920114	0	41	-1.0	-52.80	331.37	4.99	-47.81
COC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004920115	0	35	-1.0	-50.40	292.88	1.68	-48.72
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C1	REAL250004920116	0	36	-1.0	-48.28	299.06	2.68	-45.60
COCC1(CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004920117	0	41	-1.0	-50.99	335.74	2.77	-48.22
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)C1	REAL250004920118	0	37	-1.0	-60.36	314.08	2.46	-57.90
CC1CCC(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)C1	REAL250004920119	0	37	-1.0	-54.55	302.77	3.89	-50.66
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)N=N1	REAL250004920120	0	37	-1.0	-54.67	323.40	1.71	-52.96
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)O1	REAL250004920121	0	35	-1.0	-52.04	305.07	2.48	-49.56
CC1CCC(S(=O)(=O)[N-]C(=O)CCCCC#N)C1	REAL250004920122	0	37	-1.0	-50.53	316.19	3.81	-46.72
CC1CCC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C1	REAL250004920123	0	34	-1.0	-48.16	286.97	3.26	-44.90
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920124	0	38	-1.0	-54.40	319.12	4.28	-50.12
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)C1	REAL250004920125	0	43	-1.0	-51.91	335.05	4.86	-47.05
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=CN1	REAL250004920126	0	41	-1.0	-60.37	335.74	3.75	-56.62
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)C1	REAL250004920127	0	41	-1.0	-53.47	332.32	5.25	-48.22
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)C1	REAL250004920128	0	42	-1.0	-52.16	325.90	4.98	-47.18
CC(CC(=O)[N-]S(=O)(=O)C1CCC(C)C1)N1C=CN=C1	REAL250004920129	0	40	-1.0	-45.73	329.61	4.60	-41.13
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)=N1	REAL250004920130	0	40	-1.0	-60.06	336.21	3.34	-56.72
CC1CCC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C1	REAL250004920131	0	36	-1.0	-49.52	299.49	1.76	-47.76
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC2C2CCCC2)C1	REAL250004920132	0	44	-1.0	-53.24	344.19	5.67	-47.57
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920133	0	42	-1.0	-52.48	328.48	4.20	-48.28
CC(=CC(=O)[N-]S(=O)(=O)C1CCC(C)C1)C(C)(C)C	REAL250004920134	0	43	-1.0	-52.81	335.92	4.63	-48.18
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)N=N2)C1	REAL250004920135	0	37	-1.0	-59.10	322.70	1.76	-57.34
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)C1	REAL250004920136	0	38	-1.0	-52.40	305.35	4.28	-48.12
CC(=CC(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1=CC=CO1	REAL250004920137	0	38	-1.0	-51.72	321.54	4.02	-47.70
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)C1	REAL250004920138	0	41	-1.0	-53.33	320.75	4.82	-48.51
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=C(CF)C=C2)C1	REAL250004920139	0	37	-1.0	-54.73	318.21	4.93	-49.80
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2CC2(F)F)C1	REAL250004920140	0	37	-1.0	-51.30	317.19	4.18	-47.12
CC1=C(CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)OC=C1	REAL250004920141	0	37	-1.0	-52.79	313.94	3.49	-49.30
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN=C3CCCN23)C1	REAL250004920142	0	38	-1.0	-59.08	317.47	3.50	-55.58
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920143	0	42	-1.0	-49.80	339.29	4.55	-45.25
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C(N)=N1	REAL250004920144	0	37	-1.0	-47.23	311.74	1.14	-46.09
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920145	0	40	-1.0	-50.38	331.32	4.08	-46.30
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)C1	REAL250004920146	0	40	-1.0	-51.56	314.51	4.01	-47.55
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920147	0	41	-1.0	-56.30	322.15	3.78	-52.52
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=N2)C1	REAL250004920148	0	37	-1.0	-55.11	318.86	1.82	-53.29
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C(C)(F)F)CC2)C1	REAL250004920149	0	37	-1.0	-47.79	312.67	3.99	-43.80
CC1CCC(S(=O)(=O)[N-]C(=O)COCC(F)F)C1	REAL250004920150	0	34	-1.0	-58.61	299.93	2.27	-56.34
CCCC=CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920151	0	37	-1.0	-52.52	308.50	3.89	-48.63
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004920152	0	44	-1.0	-51.94	343.37	5.12	-46.82
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)C1	REAL250004920153	0	33	-1.0	-62.03	290.07	2.27	-59.76
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920154	0	34	-1.0	-55.37	291.27	2.66	-52.71
COCC(OC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920155	0	38	-1.0	-51.56	315.78	1.16	-50.40
CC(CC(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1=CC=CO1	REAL250004920156	0	40	-1.0	-49.42	330.87	4.15	-45.27
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920157	0	43	-1.0	-53.06	349.62	4.30	-48.76
COC1CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004920158	0	38	-1.0	-54.49	312.20	1.95	-52.54
CCOC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1CC1	REAL250004920159	0	41	-1.0	-53.41	336.16	4.37	-49.04
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CS2)C1	REAL250004920160	0	35	-1.0	-53.00	312.48	4.27	-48.73
CC(CF)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920161	0	33	-1.0	-45.34	278.67	2.51	-42.83
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN(C3CC3)N=C2)C1	REAL250004920162	0	38	-1.0	-54.29	323.71	3.33	-50.96
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)C1	REAL250004920163	0	33	-1.0	-55.59	295.53	1.86	-53.73
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)C1	REAL250004920164	0	33	-1.0	-49.67	284.40	-1.69	-51.36
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCC3(CC3)C2)C1	REAL250004920165	0	44	-1.0	-52.69	345.63	5.55	-47.14
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920166	0	40	-1.0	-51.02	331.91	3.87	-47.15
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920167	0	38	0.0	-45.53	316.96	4.73	-40.80
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920167	1	38	0.0	-45.53	316.96	4.73	-40.80
CCOC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCC1	REAL250004920168	0	41	-1.0	-52.34	329.44	2.82	-49.52
COC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1CCC1	REAL250004920169	0	41	-1.0	-53.33	331.08	3.89	-49.44
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C1	REAL250004920170	0	36	-1.0	-50.53	298.84	1.83	-48.70
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C1	REAL250004920171	0	38	-1.0	-51.49	307.05	4.35	-47.14
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC3(CC3)CC2)C1	REAL250004920172	0	44	-1.0	-51.13	346.16	5.55	-45.58
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C1	REAL250004920173	0	38	-1.0	-52.51	310.71	4.34	-48.17
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920174	0	37	-1.0	-54.48	314.03	2.60	-51.88
CCOC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C(C)C	REAL250004920175	0	43	-1.0	-52.77	342.67	4.60	-48.17
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920176	0	40	-1.0	-48.52	320.60	0.96	-47.56
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920177	0	33	-1.0	-48.91	286.15	2.03	-46.88
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920178	0	36	-1.0	-49.32	307.64	2.76	-46.56
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2=CC=CO2)C1	REAL250004920179	0	38	-1.0	-51.27	324.98	4.33	-46.94
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920180	0	40	-1.0	-48.32	325.22	0.89	-47.43
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)C1	REAL250004920181	0	34	-1.0	-55.97	291.06	2.93	-53.04
CC1CCC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2C)C1	REAL250004920182	0	36	-1.0	-49.84	304.20	0.96	-48.88
CC1CCC(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)C1	REAL250004920183	0	41	-1.0	-54.77	321.56	4.81	-49.96
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCC2)C1	REAL250004920184	0	37	-1.0	-56.02	307.99	4.00	-52.02
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920185	0	40	-1.0	-55.32	320.63	3.08	-52.24
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)C1	REAL250004920186	0	41	-1.0	-53.40	331.44	5.16	-48.24
CC1CCC(S(=O)(=O)[N-]C(=O)C2(F)CCOCC2)C1	REAL250004920187	0	38	-1.0	-49.58	310.27	1.83	-47.75
CC1C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1C1CC1	REAL250004920188	0	41	-1.0	-52.63	334.25	5.27	-47.36
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)C1	REAL250004920189	0	41	-1.0	-53.57	325.73	4.76	-48.81
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CC3CCC2C3)C1	REAL250004920190	0	44	-1.0	-54.79	332.64	4.95	-49.84
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920191	0	40	-1.0	-48.10	324.05	3.49	-44.61
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C1	REAL250004920192	0	32	-1.0	-55.59	280.54	1.11	-54.48
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920193	0	37	-1.0	-64.37	313.02	2.60	-61.77
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC(C)OC2C)C1	REAL250004920194	0	41	-1.0	-52.56	327.94	2.54	-50.02
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC3CC2C2CC23)C1	REAL250004920195	0	42	-1.0	-52.31	315.41	4.58	-47.73
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C(C)=N1	REAL250004920196	0	40	-1.0	-55.56	333.72	3.24	-52.32
COCC=CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920197	0	35	-1.0	-53.78	299.27	1.39	-52.39
CC1CCC(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)C1	REAL250004920198	0	32	-1.0	-48.08	293.22	2.53	-45.55
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920199	0	33	-1.0	-56.48	285.39	1.90	-54.58
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920200	0	41	-1.0	-53.28	335.55	5.33	-47.95
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1C	REAL250004920201	0	40	-1.0	-54.38	331.44	3.12	-51.26
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)C1	REAL250004920202	0	32	-1.0	-54.46	283.34	-0.31	-54.77
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN=C(C3CC3)O2)C1	REAL250004920203	0	37	-1.0	-54.31	320.04	1.56	-52.75
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)O1	REAL250004920204	0	36	-1.0	-52.97	310.06	0.32	-52.65
CC1=COC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004920205	0	34	-1.0	-55.02	293.98	2.70	-52.32
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)C1	REAL250004920206	0	38	-1.0	-65.47	311.02	1.18	-64.29
CC1CCC(S(=O)(=O)[N-]C(=O)C2CNC(=O)N2C)C1	REAL250004920207	0	37	-1.0	-52.12	307.67	-0.52	-52.64
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)NC=N1	REAL250004920208	0	34	-1.0	-52.65	288.80	2.03	-50.62
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC(=O)N(C)C=N2)C1	REAL250004920209	0	36	-1.0	-61.53	310.79	2.50	-59.03
CCCC(CC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920210	0	42	-1.0	-50.57	327.65	5.00	-45.57
CC1CCC(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)C1	REAL250004920211	0	39	-1.0	-54.60	327.49	5.45	-49.15
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)C1	REAL250004920212	0	41	-1.0	-50.64	320.41	4.75	-45.89
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1C	REAL250004920213	0	41	-1.0	-60.35	335.65	4.95	-55.40
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CC(F)(F)C2)C1	REAL250004920214	0	37	-1.0	-53.18	308.88	3.66	-49.52
CC1CCC(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)C1	REAL250004920215	0	38	-1.0	-49.41	313.29	0.23	-49.18
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2=CSC=C2)C1	REAL250004920216	0	35	-1.0	-53.01	312.33	4.15	-48.86
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)C1	REAL250004920217	0	41	-1.0	-51.13	336.65	5.50	-45.63
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920218	0	40	-1.0	-48.03	314.18	3.94	-44.09
CC1CCC(S(=O)(=O)[N-]C(=O)COC2CC2)C1	REAL250004920219	0	35	-1.0	-54.09	296.99	2.71	-51.38
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)C1	REAL250004920220	0	38	-1.0	-55.50	308.65	2.81	-52.69
C=C1CCC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004920221	0	41	-1.0	-51.25	326.87	4.72	-46.53
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC=CCCC2)C1	REAL250004920222	0	44	-1.0	-51.18	332.60	5.07	-46.11
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C2CC2)C1	REAL250004920223	0	38	-1.0	-52.33	319.98	3.91	-48.42
CC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1CCCO1	REAL250004920224	0	41	-1.0	-57.69	325.23	3.39	-54.30
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)C1	REAL250004920225	0	41	-1.0	-52.40	320.97	5.21	-47.19
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C1	REAL250004920226	0	38	-1.0	-52.33	306.72	4.64	-47.69
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920227	0	37	-1.0	-60.96	315.62	3.56	-57.40
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)C1	REAL250004920228	0	41	-1.0	-52.54	324.58	4.70	-47.84
C#CCSCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920229	0	33	-1.0	-52.69	302.64	3.59	-49.10
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C1	REAL250004920230	0	32	-1.0	-61.58	281.14	1.40	-60.18
CC1CCC(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)C1	REAL250004920231	0	37	-1.0	-53.22	309.07	3.43	-49.79
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920232	0	41	-1.0	-50.68	337.69	3.22	-47.46
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)C1	REAL250004920233	0	33	-1.0	-48.94	287.62	2.12	-46.82
CC1CCC(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)C1	REAL250004920234	0	35	-1.0	-47.37	302.98	1.86	-45.51
CC1CCC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C1	REAL250004920235	0	38	-1.0	-54.71	308.02	4.28	-50.43
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)C=N2)C1	REAL250004920236	0	38	-1.0	-61.84	326.52	4.65	-57.19
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)C1	REAL250004920237	0	41	-1.0	-51.32	324.03	4.84	-46.48
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC[C@@H]3C[C@@H]3CC2)C1	REAL250004920238	0	44	-1.0	-51.95	328.21	5.21	-46.74
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)C1	REAL250004920239	0	38	-1.0	-52.43	307.44	4.02	-48.41
CCCCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004920240	0	43	-1.0	-54.61	347.86	5.21	-49.40
CC1=CC(CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)=NO1	REAL250004920241	0	36	-1.0	-57.95	308.80	2.91	-55.04
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004920242	0	36	-1.0	-51.26	309.57	2.90	-48.36
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920243	0	40	-1.0	-49.20	324.51	4.32	-44.88
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920244	0	41	-1.0	-50.02	328.06	2.61	-47.41
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=NC=N1	REAL250004920245	0	36	-1.0	-51.62	312.83	0.45	-51.17
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=N1	REAL250004920246	0	36	-1.0	-53.76	312.67	-1.31	-55.07
CC1CCC(S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F)C1	REAL250004920247	0	39	-1.0	-46.71	315.51	3.71	-43.00
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)N2C)C1	REAL250004920248	0	38	-1.0	-51.32	311.93	1.68	-49.64
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)C1	REAL250004920249	0	31	-1.0	-48.18	278.52	2.12	-46.06
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCCC2F)C1	REAL250004920250	0	40	-1.0	-52.81	318.78	4.50	-48.31
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C(C)=C1	REAL250004920251	0	39	-1.0	-57.30	323.00	3.46	-53.84
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)C1	REAL250004920252	0	38	-1.0	-51.63	307.03	4.01	-47.62
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)COC1	REAL250004920253	0	41	-1.0	-50.52	322.36	2.15	-48.37
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=C1C	REAL250004920254	0	39	-1.0	-59.19	324.25	3.41	-55.78
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=N1	REAL250004920255	0	38	-1.0	-53.59	328.40	3.22	-50.37
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)C1	REAL250004920256	0	36	-1.0	-63.03	308.68	1.27	-61.76
C[C@@H](C(=O)[N-]S(=O)(=O)C1CCC(C)C1)N1C=NN=N1	REAL250004920257	0	35	-1.0	-50.61	300.47	1.65	-48.96
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920258	0	37	-1.0	-51.10	311.94	0.06	-51.04
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)C1	REAL250004920259	0	39	-1.0	-51.70	314.27	2.53	-49.17
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)C1	REAL250004920260	0	43	-1.0	-50.65	345.17	5.18	-45.47
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2C2CC2)C1	REAL250004920261	0	44	-1.0	-54.09	344.05	5.56	-48.53
COC1CCCC1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920262	0	41	-1.0	-53.86	329.42	2.58	-51.28
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)C1	REAL250004920263	0	41	-1.0	-53.93	321.26	4.73	-49.20
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC3CC3CC2)C1	REAL250004920264	0	44	-1.0	-51.34	329.09	5.20	-46.14
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCC=CCC2)C1	REAL250004920265	0	44	-1.0	-50.38	337.99	5.35	-45.03
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)C1	REAL250004920266	0	39	-1.0	-53.45	312.61	2.63	-50.82
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CCCC(C)(C)C2)C1	REAL250004920267	0	44	-1.0	-54.48	341.96	5.29	-49.19
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN=C2)C1	REAL250004920268	0	37	-1.0	-53.27	316.86	3.44	-49.83
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=C(C3CC3)O2)C1	REAL250004920269	0	38	-1.0	-55.62	325.50	4.43	-51.19
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)C1	REAL250004920270	0	40	-1.0	-50.17	322.09	4.42	-45.75
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC2F)C1	REAL250004920271	0	34	-1.0	-50.93	285.39	3.08	-47.85
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)C1	REAL250004920272	0	42	-1.0	-55.31	327.73	5.31	-50.00
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC3CC3CC2C)C1	REAL250004920273	0	44	-1.0	-50.02	328.47	5.17	-44.85
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=CC2=O)C1	REAL250004920274	0	37	-1.0	-71.55	314.73	3.61	-67.94
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)C1	REAL250004920275	0	38	-1.0	-54.11	321.98	5.20	-48.91
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)C1	REAL250004920276	0	44	-1.0	-52.28	332.56	5.26	-47.02
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920277	0	36	-1.0	-49.85	309.42	2.68	-47.17
COC1(CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004920278	0	38	-1.0	-53.26	314.24	2.66	-50.60
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCC3CC3C2)C1	REAL250004920279	0	44	-1.0	-50.82	339.59	5.55	-45.27
CC1=NSC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004920280	0	33	-1.0	-48.60	297.64	2.24	-46.36
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C1	REAL250004920281	0	34	-1.0	-52.91	291.14	3.28	-49.63
CC1CCC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)C1	REAL250004920282	0	36	-1.0	-45.92	297.76	3.03	-42.89
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)C1	REAL250004920283	0	36	-1.0	-54.48	298.11	2.84	-51.64
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)C1	REAL250004920284	0	37	-1.0	-49.13	306.59	3.86	-45.27
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920285	0	40	-1.0	-50.37	329.75	4.52	-45.85
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C1	REAL250004920286	0	32	-1.0	-46.31	283.67	2.93	-43.38
CC1CCC(S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C)C1	REAL250004920287	0	40	-1.0	-51.33	330.13	2.00	-49.33
CC1CCC(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])C1	REAL250004920288	0	35	-1.0	-52.22	302.93	2.92	-49.30
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C1	REAL250004920289	0	32	-1.0	-58.55	279.80	2.74	-55.81
C=C(C)CCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920290	0	37	-1.0	-50.09	308.25	3.74	-46.35
CCC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C(C)C	REAL250004920291	0	42	-1.0	-49.29	322.74	4.86	-44.43
CC1CCC(S(=O)(=O)[N-]C(=O)C2=COC3=C2COC3)C1	REAL250004920292	0	36	-1.0	-55.03	308.50	1.45	-53.58
CC1CCC(S(=O)(=O)[N-]C(=O)CN2C=C(C#N)C=N2)C1	REAL250004920293	0	35	-1.0	-52.36	314.13	2.60	-49.76
CC(=CC(=O)[N-]S(=O)(=O)C1CCC(C)C1)C(C)C	REAL250004920294	0	40	-1.0	-52.27	319.90	4.23	-48.04
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)C1	REAL250004920295	0	36	-1.0	-48.34	308.68	2.88	-45.46
CC1CCC(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)C1	REAL250004920296	0	39	-1.0	-53.43	315.89	2.61	-50.82
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=C(C)O1	REAL250004920297	0	40	-1.0	-54.97	333.81	4.37	-50.60
CCC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C(C)O1	REAL250004920298	0	40	-1.0	-53.47	334.04	4.36	-49.11
CC1CCC(S(=O)(=O)[N-]C(=O)C2(F)CCOC2C)C1	REAL250004920299	0	38	-1.0	-48.57	307.90	1.90	-46.67
CC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)=C1CC1	REAL250004920300	0	35	-1.0	-54.34	296.93	4.05	-50.29
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)OC=N1	REAL250004920301	0	36	-1.0	-51.95	306.26	0.02	-51.93
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)N=CS1	REAL250004920302	0	33	-1.0	-56.48	292.42	1.67	-54.81
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)C1	REAL250004920303	0	43	-1.0	-53.16	334.44	4.41	-48.75
CSC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C(C)C	REAL250004920304	0	40	-1.0	-49.19	331.26	4.43	-44.76
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C1	REAL250004920305	0	34	-1.0	-52.08	285.37	3.08	-49.00
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=CC(C)=N1	REAL250004920306	0	39	-1.0	-52.02	328.62	3.55	-48.47
CCC(F)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920307	0	33	-1.0	-49.26	280.30	2.56	-46.70
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004920308	0	40	-1.0	-53.25	318.23	4.17	-49.08
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920309	0	38	-1.0	-60.91	316.79	3.32	-57.59
C#CC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCCC1	REAL250004920310	0	39	-1.0	-53.40	320.23	4.51	-48.89
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)C1	REAL250004920311	0	38	-1.0	-48.41	313.69	3.64	-44.77
CC1CCC(S(=O)(=O)[N-]C(=O)C2(N3C=CN=N3)CC2)C1	REAL250004920312	0	37	-1.0	-48.14	314.67	2.28	-45.86
CC1CCC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)CC3)C1	REAL250004920313	0	44	-1.0	-53.83	335.01	5.04	-48.79
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920314	0	43	-1.0	-52.17	339.84	3.29	-48.88
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)C1	REAL250004920315	0	37	-1.0	-51.04	312.87	2.22	-48.82
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCO1	REAL250004920316	0	36	-1.0	-52.09	296.99	2.37	-49.72
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=N1	REAL250004920317	0	40	-1.0	-61.50	336.33	3.38	-58.12
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920318	0	38	-1.0	-56.95	314.69	4.92	-52.03
CC1CCC(S(=O)(=O)[N-]C(=O)CCC(N)=O)C1	REAL250004920319	0	34	-1.0	-50.76	290.02	-1.42	-52.18
CC1CCC(S(=O)(=O)[N-]C(=O)C2NC(=O)CC2C)C1	REAL250004920320	0	38	-1.0	-52.20	310.38	0.31	-51.89
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C#N)CC23CCC3)C1	REAL250004920321	0	39	-1.0	-48.51	329.66	4.65	-43.86
CC1CCC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)C1	REAL250004920322	0	32	-1.0	-51.17	282.96	0.90	-50.27
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(C)C)C1	REAL250004920323	0	44	-1.0	-53.33	340.52	5.28	-48.05
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920324	0	40	-1.0	-50.43	326.02	4.52	-45.91
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920325	0	37	-1.0	-57.97	312.31	2.71	-55.26
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920326	0	39	-1.0	-52.14	330.84	3.49	-48.65
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)C1	REAL250004920327	0	39	-1.0	-47.61	317.29	3.16	-44.45
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920328	0	45	-1.0	-51.12	348.32	5.11	-46.01
CC1CCC(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CC3)C1	REAL250004920329	0	35	-1.0	-51.06	308.30	4.15	-46.91
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004920330	0	37	-1.0	-52.76	314.21	1.58	-51.18
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2CC2)C1	REAL250004920331	0	35	-1.0	-52.55	298.20	3.92	-48.63
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)C1	REAL250004920332	0	36	-1.0	-50.74	303.44	-0.95	-51.69
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2CCC(C)C2)=N1	REAL250004920333	0	40	-1.0	-52.83	334.75	2.76	-50.07
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NN(C)C(F)=C2)C1	REAL250004920334	0	34	-1.0	-53.51	300.00	1.71	-51.80
CC1CCC(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(F)F)C1	REAL250004920335	0	37	-1.0	-48.73	309.33	3.72	-45.01
CC1CCC(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)C1	REAL250004920336	0	37	-1.0	-48.97	312.18	4.09	-44.88
CC1CCC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)C1	REAL250004920337	0	33	-1.0	-49.70	284.43	-1.70	-51.40
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)C1	REAL250004920338	0	33	-1.0	-49.16	284.94	-1.70	-50.86
CCC(CC(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1CC1	REAL250004920339	0	43	-1.0	-49.34	338.11	5.12	-44.22
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920340	0	38	-1.0	-54.33	313.98	4.60	-49.73
CC1CCC(S(=O)(=O)[N-]C(=O)CCOC2CC2)C1	REAL250004920341	0	38	-1.0	-47.79	318.18	2.51	-45.28
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=N2)C1	REAL250004920342	0	36	-1.0	-51.95	314.59	3.48	-48.47
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)C1	REAL250004920343	0	36	-1.0	-48.83	310.70	-0.14	-48.97
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)C1	REAL250004920344	0	37	-1.0	-48.38	304.53	3.64	-44.74
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)C1	REAL250004920345	0	43	-1.0	-53.57	335.00	4.73	-48.84
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C(C)=CO1	REAL250004920346	0	40	-1.0	-57.13	337.44	4.22	-52.91
CC1CCC(S(=O)(=O)[N-]C(=O)C23CCCC2CCC3)C1	REAL250004920347	0	44	-1.0	-55.50	335.59	5.17	-50.33
CCSC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920348	0	37	-1.0	-52.91	315.41	3.64	-49.27
CC1CCC(S(=O)(=O)[N-]C(=O)CC2COCCO2)C1	REAL250004920349	0	39	-1.0	-54.69	317.04	1.60	-53.09
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004920350	0	43	-1.0	-51.56	336.43	4.70	-46.86
CC(CC(=O)[N-]S(=O)(=O)C1CCC(C)C1)C(F)F	REAL250004920351	0	36	-1.0	-47.89	301.81	3.30	-44.59
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C(C)C=N1	REAL250004920352	0	39	-1.0	-50.80	322.66	3.54	-47.26
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=NC(C)=N1	REAL250004920353	0	38	-1.0	-53.41	324.02	2.56	-50.85
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=NS1	REAL250004920354	0	33	-1.0	-46.92	293.38	2.48	-44.44
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC=N2)C1	REAL250004920355	0	36	-1.0	-53.97	314.21	1.84	-52.13
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920356	0	37	-1.0	-53.54	319.76	2.28	-51.26
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NN(CC#N)C=C2)C1	REAL250004920357	0	35	-1.0	-68.41	314.27	2.35	-66.06
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=N1	REAL250004920358	0	36	-1.0	-64.80	309.82	3.25	-61.55
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC#N)C1	REAL250004920359	0	35	-1.0	-50.48	309.78	2.85	-47.63
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920360	0	39	-1.0	-49.57	319.00	3.84	-45.73
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920361	0	34	-1.0	-48.25	303.66	3.60	-44.65
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920362	0	43	-1.0	-51.64	336.19	4.97	-46.67
CC1CCC(S(=O)(=O)[N-]C(=O)CCCC2CCC2)C1	REAL250004920363	0	43	-1.0	-50.54	343.28	5.33	-45.21
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)C1	REAL250004920364	0	43	0.0	-54.94	333.30	4.02	-50.92
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)C1	REAL250004920364	1	43	0.0	-54.94	333.30	4.02	-50.92
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920365	0	40	-1.0	-46.48	331.05	4.80	-41.68
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920366	0	43	-1.0	-48.30	334.68	4.64	-43.66
CCC(CC(=O)[N-]S(=O)(=O)C1CCC(C)C1)OC	REAL250004920367	0	40	-1.0	-51.48	320.92	2.94	-48.54
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC3CCC(C3)C2)C1	REAL250004920368	0	44	-1.0	-46.45	314.60	5.06	-41.39
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)C1	REAL250004920369	0	39	-1.0	-45.69	318.29	3.06	-42.63
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920370	0	40	-1.0	-53.03	325.02	4.47	-48.56
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=N1	REAL250004920371	0	39	-1.0	-58.04	323.16	3.43	-54.61
CC1CCC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)C1	REAL250004920372	0	39	-1.0	-50.25	318.03	2.13	-48.12
CC1CCC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C1	REAL250004920373	0	36	-1.0	-55.10	296.49	1.63	-53.47
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C1	REAL250004920374	0	38	-1.0	-51.39	306.63	4.12	-47.27
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C1	REAL250004920375	0	36	-1.0	-50.29	303.27	2.88	-47.41
C#CCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCCC1	REAL250004920376	0	42	-1.0	-54.24	332.84	5.61	-48.63
CC1CCC(S(=O)(=O)[N-]C(=O)C2(N3C=NC=N3)CC2)C1	REAL250004920377	0	37	-1.0	-45.41	313.46	4.97	-40.44
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004920378	0	43	-1.0	-53.15	340.13	4.93	-48.22
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=NNC1=O	REAL250004920379	0	36	-1.0	-46.53	310.62	0.14	-46.39
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)C1	REAL250004920380	0	35	-1.0	-49.34	301.68	2.70	-46.64
CC1CCC(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C1	REAL250004920381	0	37	-1.0	-43.50	309.80	3.14	-40.36
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)C1	REAL250004920382	0	38	-1.0	-54.11	321.98	5.20	-48.91
CC1CCC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)C1	REAL250004920383	0	39	-1.0	-54.59	318.08	2.16	-52.43
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)C1	REAL250004920384	0	37	-1.0	-52.13	305.03	3.63	-48.50
CCSCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920385	0	34	-1.0	-51.64	296.86	3.07	-48.57
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN=CN(C)C2=O)C1	REAL250004920386	0	36	-1.0	-66.93	307.83	2.94	-63.99
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)C1	REAL250004920387	0	38	-1.0	-55.70	309.35	2.93	-52.77
CC1CCC(S(=O)(=O)[N-]C(=O)C23COC(C=CC2)C3)C1	REAL250004920388	0	40	-1.0	-50.04	319.13	2.65	-47.39
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004920389	0	36	-1.0	-57.39	316.93	5.30	-52.09
CC1CCC(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)C1	REAL250004920390	0	39	-1.0	-54.59	312.98	2.24	-52.35
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)C1	REAL250004920391	0	38	-1.0	-50.67	318.11	4.43	-46.24
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)C1	REAL250004920392	0	38	-1.0	-47.35	317.94	3.85	-43.50
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)C1	REAL250004920393	0	41	-1.0	-51.30	323.89	4.84	-46.46
CC1=CCC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004920394	0	41	-1.0	-51.50	326.85	4.77	-46.73
CC[C@H](CC(=O)[N-]S(=O)(=O)C1CCC(C)C1)C(C)C	REAL250004920395	0	45	-1.0	-50.07	340.80	4.66	-45.41
CC1CCC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C1	REAL250004920396	0	38	-1.0	-52.01	305.64	4.39	-47.62
C#CCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCOC1	REAL250004920397	0	40	-1.0	-50.46	323.06	2.96	-47.50
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)C1	REAL250004920398	0	39	-1.0	-54.01	322.39	2.57	-51.44
CCC=CC=CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920399	0	38	-1.0	-53.08	322.18	4.55	-48.53
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)C1	REAL250004920400	0	38	-1.0	-50.74	308.67	4.25	-46.49
CC1CCC(S(=O)(=O)[N-]C(=O)CCCCCF)C1	REAL250004920401	0	39	-1.0	-51.30	323.42	4.21	-47.09
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)C1	REAL250004920402	0	34	-1.0	-50.37	291.14	1.23	-49.14
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920403	0	35	-1.0	-52.33	302.00	1.09	-51.24
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)C1	REAL250004920404	0	36	-1.0	-51.00	306.98	1.01	-49.99
CC1CCC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)C1	REAL250004920405	0	35	-1.0	-55.56	297.71	3.81	-51.75
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)C1	REAL250004920406	0	32	-1.0	-54.22	287.57	1.47	-52.75
CC1=NN(CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)N=N1	REAL250004920407	0	35	-1.0	-53.03	304.35	0.73	-52.30
CCN1N=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=C1C	REAL250004920408	0	40	-1.0	-62.65	334.66	3.11	-59.54
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)C1	REAL250004920409	0	41	-1.0	-50.70	326.13	5.07	-45.63
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920410	0	41	-1.0	-57.09	336.19	5.68	-51.41
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CCCOC2)C1	REAL250004920411	0	36	-1.0	-52.81	296.73	1.90	-50.91
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)C2)C1	REAL250004920412	0	44	-1.0	-51.69	348.82	5.62	-46.07
C=CC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCC1	REAL250004920413	0	38	-1.0	-52.36	308.47	3.93	-48.43
CC1CCC(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)C1	REAL250004920414	0	39	-1.0	-50.31	312.37	2.13	-48.18
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CCC(C)C3)C[C@H]12	REAL250004920415	0	38	-1.0	-54.19	310.86	4.32	-49.87
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=C2)C1	REAL250004920416	0	37	-1.0	-51.70	317.02	3.47	-48.23
CC1CCC(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)C1	REAL250004920417	0	32	-1.0	-51.47	280.65	2.03	-49.44
CC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1CCOC1	REAL250004920418	0	41	-1.0	-48.79	324.63	2.31	-46.48
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C1	REAL250004920419	0	38	-1.0	-52.47	305.05	4.23	-48.24
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004920420	0	36	-1.0	-58.61	307.01	2.88	-55.73
CC1CCC(S(=O)(=O)[N-]C(=O)CC2OCCC2C)C1	REAL250004920421	0	41	-1.0	-56.54	322.50	3.09	-53.45
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=NN1C	REAL250004920422	0	37	-1.0	-62.44	312.85	2.24	-60.20
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C2	REAL250004920423	0	42	-1.0	-51.51	341.22	5.38	-46.13
CC1CCC(S(=O)(=O)[N-]C(=O)CC23CCC(CC2)C3)C1	REAL250004920424	0	44	-1.0	-52.26	335.48	5.21	-47.05
CCCOCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920425	0	43	-1.0	-51.77	350.86	3.35	-48.42
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCC(C)C3)C[C@@H]12	REAL250004920426	0	39	-1.0	-57.43	324.97	2.68	-54.75
CC1CCC(S(=O)(=O)[N-]C(=O)C2=C(C3CC3)C=CO2)C1	REAL250004920427	0	38	-1.0	-57.57	319.79	4.12	-53.45
CC1CCC(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)C1	REAL250004920428	0	41	-1.0	-55.20	323.19	3.35	-51.85
CC1CCC(S(=O)(=O)[N-]C(=O)C2C3C4CC2C(=O)C43)C1	REAL250004920429	0	38	-1.0	-47.79	313.54	3.77	-44.02
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)C1	REAL250004920430	0	41	-1.0	-50.76	332.50	5.17	-45.59
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004920431	0	40	-1.0	-52.89	334.25	2.78	-50.11
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920432	0	45	-1.0	-51.60	347.39	5.02	-46.58
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC23CC(C)(C)C3)C1	REAL250004920433	0	44	-1.0	-53.66	350.47	5.52	-48.14
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCC23CCC3)C1	REAL250004920434	0	44	-1.0	-54.30	339.07	5.25	-49.05
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C1	REAL250004920435	0	31	-1.0	-50.41	274.14	2.69	-47.72
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C1	REAL250004920436	0	31	-1.0	-48.85	276.12	2.66	-46.19
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCC(C)C3)C[C@@H]12	REAL250004920437	0	38	-1.0	-54.77	311.89	4.35	-50.42
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)C1	REAL250004920438	0	34	-1.0	-56.54	290.99	2.93	-53.61
CC1CCC(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)C1	REAL250004920439	0	37	-1.0	-49.27	303.46	3.78	-45.49
CC1CCC(S(=O)(=O)[N-]C(=O)C(F)C2CCOC2)C1	REAL250004920440	0	38	-1.0	-47.36	309.91	1.79	-45.57
CC1CCC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C1	REAL250004920441	0	36	-1.0	-49.93	296.31	1.51	-48.42
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004920442	0	36	-1.0	-54.62	310.32	0.39	-54.23
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)[C@H]1C	REAL250004920443	0	37	-1.0	-51.19	295.41	3.80	-47.39
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)(F)F)C1	REAL250004920444	0	37	-1.0	-50.50	316.02	4.03	-46.47
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)C1	REAL250004920445	0	38	-1.0	-51.14	302.58	1.67	-49.47
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=C3CCC3=C2)C1	REAL250004920446	0	38	-1.0	-58.21	317.34	5.47	-52.74
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)C1	REAL250004920447	0	34	-1.0	-49.70	289.52	3.40	-46.30
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)C1	REAL250004920448	0	34	-1.0	-48.24	300.84	2.24	-46.00
CC1CCC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)C1	REAL250004920449	0	40	-1.0	-51.89	328.35	3.82	-48.07
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)C1	REAL250004920450	0	39	-1.0	-53.98	318.12	3.43	-50.55
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC(C3CCC3)C2)C1	REAL250004920451	0	44	-1.0	-53.49	348.01	5.68	-47.81
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)C1	REAL250004920452	0	41	-1.0	-52.97	322.88	4.53	-48.44
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)C1	REAL250004920453	0	41	-1.0	-54.65	324.64	4.99	-49.66
CC1CCC(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)C1	REAL250004920454	0	39	-1.0	-50.13	317.84	3.84	-46.29
CC1CCC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)C1	REAL250004920455	0	33	-1.0	-55.67	287.01	3.56	-52.11
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920456	0	41	-1.0	-47.39	329.39	0.51	-46.88
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)C1	REAL250004920457	0	43	0.0	-57.14	337.43	4.15	-52.99
CC1CCC(S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F)C1	REAL250004920458	0	39	-1.0	-50.75	315.99	3.53	-47.22
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C#N)CC3CC3C2)C1	REAL250004920459	0	39	-1.0	-47.18	325.16	4.39	-42.79
C#CCOCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920460	0	33	-1.0	-55.08	292.69	2.50	-52.58
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004920461	0	33	-1.0	-53.42	285.52	3.62	-49.80
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C1	REAL250004920462	0	32	-1.0	-49.37	276.77	-1.94	-51.31
CC1CCC(S(=O)(=O)[N-]C(=O)C2=COC(Cl)=C2)C1	REAL250004920463	0	31	-1.0	-49.69	289.70	2.60	-47.09
CC1CCC(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)C1	REAL250004920464	0	39	-1.0	-54.30	309.60	4.64	-49.66
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)C1	REAL250004920465	0	38	-1.0	-52.41	314.28	4.41	-48.00
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=CN1C	REAL250004920466	0	38	-1.0	-63.08	318.03	4.11	-58.97
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)O1	REAL250004920467	0	33	-1.0	-52.16	288.80	-0.54	-52.70
CCCCCCOCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920468	0	44	0.0	-13.74	350.37	5.28	-8.46
CC1(C)CCN(C(=O)C2=CC=C(Cl)O2)S1(=O)=O	REAL250004920469	0	29	0.0	-15.51	262.74	3.78	-11.73
CN1C=C(C=CC(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920470	0	36	0.0	-19.31	303.16	3.07	-16.24
CC1(C)CCN(C(=O)CCC2=CSC=C2)S1(=O)=O	REAL250004920471	0	35	0.0	-12.18	301.26	4.48	-7.70
CC1(C)CCN(C(=O)C2CCOCC2)S1(=O)=O	REAL250004920472	0	36	0.0	-12.42	281.08	1.84	-10.58
CC1(C)CCN(C(=O)C2=CC=C(F)C(F)=C2)S1(=O)=O	REAL250004920473	0	32	0.0	-12.07	270.72	3.92	-8.15
CC1=C(C)SC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920474	0	35	0.0	-14.65	289.11	4.63	-10.02
CC1=CC=C(C=CC(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920475	0	36	0.0	-17.82	303.99	4.24	-13.58
CC1(C)CCN(C(=O)C2=CC=CC(C#N)=C2)S1(=O)=O	REAL250004920476	0	33	0.0	-17.73	278.88	4.19	-13.54
CC1(C)CCN(C(=O)CC2=CC=CC(F)=C2)S1(=O)=O	REAL250004920477	0	35	0.0	-13.48	296.29	4.82	-8.66
CC1(C)CCN(C(=O)CC2CCCCC2)S1(=O)=O	REAL250004920478	0	41	0.0	-11.22	309.67	5.01	-6.21
CC1=CC=C(OCC(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920479	0	39	0.0	-15.09	320.20	5.34	-9.75
CC1(C)CCN(C(=O)C2=CC(F)=CC(F)=C2)S1(=O)=O	REAL250004920480	0	32	0.0	-13.21	270.84	3.94	-9.27
COC1=CC=CC=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920481	0	39	0.0	-15.93	318.24	4.10	-11.83
CC1(C)CCN(C(=O)CN2CCSC2=O)S1(=O)=O	REAL250004920482	0	34	0.0	-20.57	293.82	2.05	-18.52
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C(C)S1	REAL250004920483	0	35	0.0	-14.54	296.03	4.48	-10.06
CC1=CC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920484	0	38	0.0	-13.40	311.23	5.42	-7.98
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1F	REAL250004920485	0	35	0.0	-13.95	284.79	4.49	-9.46
COC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC=C1C	REAL250004920486	0	39	0.0	-15.52	307.63	3.81	-11.71
COC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920487	0	35	0.0	-16.52	285.12	0.46	-16.06
CC(=O)C1=CN(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920488	0	38	0.0	-27.50	306.67	3.81	-23.69
CC1(C)CCN(C(=O)C2CC3CCC2C3)S1(=O)=O	REAL250004920489	0	39	0.0	-11.00	289.13	4.73	-6.27
CC1(C)CCN(C(=O)C2=CC=CC=C2Cl)S1(=O)=O	REAL250004920490	0	32	0.0	-15.30	278.52	4.42	-10.88
CC1(C)CCN(C(=O)C2=CC=C(F)C=C2)S1(=O)=O	REAL250004920491	0	32	0.0	-13.45	263.75	3.91	-9.54
CC1(C)CCN(C(=O)C2=CC=C(Cl)C=C2)S1(=O)=O	REAL250004920492	0	32	0.0	-13.35	274.07	4.37	-8.98
CC1(C)CCN(C(=O)C2=CC=CN=C2)S1(=O)=O	REAL250004920493	0	31	0.0	-18.11	252.96	1.96	-16.15
CC1(C)CCN(C(=O)CC2=CC=CS2)S1(=O)=O	REAL250004920494	0	32	0.0	-13.00	280.15	3.86	-9.14
CC1(C)CCN(C(=O)C2=CC=C([N+](=O)[O-])C=C2)S1(=O)=O	REAL250004920495	0	34	0.0	-14.12	285.53	4.52	-9.60
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)SC=C1	REAL250004920496	0	32	0.0	-13.86	265.91	3.97	-9.89
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)S1	REAL250004920497	0	32	0.0	-14.37	270.83	4.08	-10.29
CC1(C)CCN(C(=O)C2=CC=CC(Cl)=C2)S1(=O)=O	REAL250004920498	0	32	0.0	-13.61	274.83	4.29	-9.32
CC1(C)CCN(C(=O)C=CC2=CC=CO2)S1(=O)=O	REAL250004920499	0	33	0.0	-17.43	282.14	3.42	-14.01
COC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920500	0	36	0.0	-15.37	286.75	3.16	-12.21
CC1(C)CCN(C(=O)C2=CC=CC=C2F)S1(=O)=O	REAL250004920501	0	32	0.0	-16.75	269.80	4.01	-12.74
CC1(C)CCN(C(=O)C2=CC=CC=C2)S1(=O)=O	REAL250004920502	0	32	0.0	-15.60	258.07	3.80	-11.80
CC1(C)CCN(C(=O)CCC2=CC=CC=C2)S1(=O)=O	REAL250004920503	0	38	0.0	-12.70	311.33	5.55	-7.15
CC1(C)CCN(C(=O)C2CCCCC2)S1(=O)=O	REAL250004920504	0	38	0.0	-11.86	290.37	4.24	-7.62
CC(C)C1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920505	0	41	0.0	-15.05	317.46	5.76	-9.29
CC1(C)CCN(C(=O)C2=CSC=C2)S1(=O)=O	REAL250004920506	0	29	0.0	-14.67	248.67	2.90	-11.77
CC1(C)CCN(C(=O)CCC2=CC=C(F)C=C2)S1(=O)=O	REAL250004920507	0	38	0.0	-12.68	317.62	5.62	-7.06
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CO1	REAL250004920508	0	32	0.0	-15.39	258.68	2.76	-12.63
CC1(C)CCN(C(=O)CC2C=CCC2)S1(=O)=O	REAL250004920509	0	36	0.0	-11.99	285.20	4.26	-7.73
COCC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920510	0	39	0.0	-17.78	313.08	3.53	-14.25
CC1(C)CCN(C(=O)C2=CC3=C(N2)SC=C3)S1(=O)=O	REAL250004920511	0	33	0.0	-16.65	282.46	3.65	-13.00
CN1C=C(Cl)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920512	0	33	0.0	-17.03	280.00	3.88	-13.15
CC(C)=CC1C(C(=O)N2CCC(C)(C)S2(=O)=O)C1(C)C	REAL250004920513	0	45	0.0	-12.93	345.22	6.11	-6.82
CC1=CC=CC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920514	0	41	0.0	-12.85	332.68	6.22	-6.63
COC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920515	0	36	0.0	-16.29	287.58	3.08	-13.21
COC1=CC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920516	0	39	0.0	-14.12	319.33	4.04	-10.08
CC1(C)CCN(C(=O)C2=CC=C3OCOC3=C2)S1(=O)=O	REAL250004920517	0	35	0.0	-17.84	284.13	2.45	-15.39
CC1(C)CCN(C(=O)C2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004920518	0	33	0.0	-14.26	278.15	4.25	-10.01
CC1=CC=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920519	0	35	0.0	-14.98	282.15	4.56	-10.42
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC(C)=C1	REAL250004920520	0	38	0.0	-16.05	300.82	5.14	-10.91
CC1(C)CCN(C(=O)CCC2CCCC2)S1(=O)=O	REAL250004920521	0	41	0.0	-11.29	315.51	5.14	-6.15
CCOC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920522	0	39	0.0	-15.07	308.56	4.08	-10.99
CC1(C)CCN(C(=O)C2=CC=CC(F)=C2)S1(=O)=O	REAL250004920523	0	32	0.0	-13.81	264.51	3.85	-9.96
CC1(C)CCN(C(=O)CC2=CC=C(F)C=C2)S1(=O)=O	REAL250004920524	0	35	0.0	-12.74	296.23	4.81	-7.93
CC1(C)CCN(C(=O)C2=CC=CS2)S1(=O)=O	REAL250004920525	0	29	0.0	-13.86	249.10	3.29	-10.57
CC1(C)CCN(C(=O)C2=CC=C(F)C=C2F)S1(=O)=O	REAL250004920526	0	32	0.0	-13.70	276.35	4.10	-9.60
CC1=CC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)C=C1C	REAL250004920527	0	41	0.0	-13.79	328.30	5.96	-7.83
CC1=NN(C)C(C)=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920528	0	41	0.0	-17.16	331.81	3.53	-13.63
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=NN1C	REAL250004920529	0	35	0.0	-19.21	277.87	2.09	-17.12
CC1=CC(C)=NN1CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920530	0	41	0.0	-16.34	334.82	3.80	-12.54
CCCC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1	REAL250004920531	0	38	0.0	-17.51	309.13	3.07	-14.44
CCCC1=NNC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920531	1	38	0.0	-15.98	305.19	2.98	-13.00
CC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004920532	0	34	0.0	-17.48	279.42	3.92	-13.56
CC1(C)CCN(C(=O)C2=C3N=CC=CN3N=C2)S1(=O)=O	REAL250004920533	0	34	0.0	-26.72	281.50	2.77	-23.95
CCC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920534	0	38	0.0	-15.33	300.24	5.29	-10.04
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)=C1	REAL250004920535	0	38	0.0	-15.13	303.91	5.21	-9.92
CC1(C)CCN(C(=O)CC2=CC=CC=C2F)S1(=O)=O	REAL250004920536	0	35	0.0	-15.33	295.34	4.78	-10.55
CC1=CC=CC=C1OCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920537	0	39	0.0	-15.25	318.87	5.38	-9.87
CC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920538	0	35	0.0	-15.63	279.49	4.45	-11.18
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1C	REAL250004920539	0	38	0.0	-16.02	296.46	4.99	-11.03
CC(OC1=CC=CC=C1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920540	0	39	0.0	-29.56	313.74	4.95	-24.61
COC1=CC=CC(CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920541	0	39	0.0	-14.92	319.39	4.04	-10.88
CC1(C)CCN(C(=O)CCC2CCCCC2)S1(=O)=O	REAL250004920542	0	44	0.0	-11.23	332.05	5.71	-5.52
CC1=NC(C)=C(C(=O)N2CCC(C)(C)S2(=O)=O)S1	REAL250004920543	0	34	0.0	-14.47	283.09	2.76	-11.71
CN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920544	0	32	0.0	-15.56	262.24	1.63	-13.93
CC1(C)CCN(C(=O)C2CC=CCC2)S1(=O)=O	REAL250004920545	0	36	0.0	-23.13	284.25	3.96	-19.17
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C(C)O1	REAL250004920546	0	35	0.0	-15.76	280.34	3.60	-12.16
CC1=CC=CC=C1C=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920547	0	39	0.0	-14.96	317.12	5.77	-9.19
CC1=CC=CC(OCC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920548	0	39	0.0	-15.29	320.20	5.34	-9.95
CC1(C)CCN(C(=O)C2=CC=C(Cl)S2)S1(=O)=O	REAL250004920549	0	29	0.0	-12.55	266.03	3.91	-8.64
CC1=CC=CC(C=CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920550	0	39	0.0	-14.64	321.03	5.90	-8.74
CC1=CC=CC=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920551	0	38	0.0	-13.48	306.68	5.23	-8.25
CC1(C)CCN(C(=O)CN2C=CC=CC2=O)S1(=O)=O	REAL250004920552	0	35	0.0	-22.53	294.09	3.33	-19.20
CC1(C)CCN(C(=O)C2=CC=C3CCCC3=C2)S1(=O)=O	REAL250004920553	0	39	0.0	-15.96	303.52	5.72	-10.24
COCC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920554	0	39	0.0	-16.29	312.41	3.58	-12.71
CC1(C)CCN(C(=O)C2=CC=C(C(N)=O)C=C2)S1(=O)=O	REAL250004920555	0	36	0.0	-17.36	291.84	0.63	-16.73
CC1(C)CCN(C(=O)CCC2=CC=CC=C2F)S1(=O)=O	REAL250004920556	0	38	0.0	-14.42	316.78	5.58	-8.84
CC1(C)CCN(C(=O)CSCC#N)S1(=O)=O	REAL250004920557	0	30	0.0	-17.13	273.67	2.85	-14.28
CC1(C)CCN(C(=O)C2=CC3=CC=CC=C3O2)S1(=O)=O	REAL250004920558	0	35	0.0	-19.17	292.52	5.59	-13.58
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC=C1	REAL250004920559	0	41	0.0	-12.28	324.77	5.99	-6.29
CN1C=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920560	0	33	0.0	-17.66	262.95	3.37	-14.29
CC1(C)CCN(C(=O)C2=CC3=C(CCC3)S2)S1(=O)=O	REAL250004920561	0	36	0.0	-15.10	294.98	5.32	-9.78
CC1=CC=C(C=CC(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920562	0	39	0.0	-14.84	321.03	5.91	-8.93
COC(=O)NCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920563	0	33	0.0	-15.25	279.30	-1.18	-16.43
CSC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920564	0	32	0.0	-13.34	265.48	2.88	-10.46
CCSCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920565	0	35	0.0	-12.33	296.01	3.88	-8.45
CCC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920566	0	35	0.0	-17.07	289.09	4.78	-12.29
CC1(C)CCN(C(=O)C2=CC=CC(C(N)=O)=C2)S1(=O)=O	REAL250004920567	0	36	0.0	-25.56	292.62	0.60	-24.96
CN1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)CC1=O	REAL250004920568	0	39	0.0	-16.99	307.08	2.25	-14.74
CN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CC1=O	REAL250004920569	0	35	0.0	-17.12	293.98	2.71	-14.41
CCC1=NNC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920570	0	35	0.0	-16.24	283.69	2.20	-14.04
CC1(C)CCN(C(=O)CCC2CCCO2)S1(=O)=O	REAL250004920571	0	39	0.0	-13.56	307.82	2.86	-10.70
CC1(C)CCN(C(=O)C2COCCO2)S1(=O)=O	REAL250004920572	0	34	0.0	-15.25	269.00	1.19	-14.06
CC(F)(F)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920573	0	34	0.0	-13.55	283.92	3.43	-10.12
CC1(C)CCN(C(=O)COC2CCCCC2)S1(=O)=O	REAL250004920574	0	42	0.0	-13.82	326.32	4.78	-9.04
CCOCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920575	0	38	0.0	-12.80	306.83	2.56	-10.24
CC(C)OCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920576	0	38	0.0	-12.58	305.61	2.54	-10.04
COC(=O)N(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920577	0	36	0.0	-17.84	300.05	1.71	-16.13
CC1=CNC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920578	0	33	0.0	-16.88	263.56	2.39	-14.49
CC1(C)CCN(C(=O)C2=NOC3=C2CCCC3)S1(=O)=O	REAL250004920579	0	38	0.0	-19.33	301.92	4.52	-14.81
CC1(C)CCN(C(=O)C2=CC=C([N+](=O)[O-])N2)S1(=O)=O	REAL250004920580	0	32	0.0	-17.50	275.94	4.07	-13.43
CN1N=CC=C1C=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920581	0	36	0.0	-15.84	302.02	2.86	-12.98
CC1(C)CCN(C(=O)COCC2CC2)S1(=O)=O	REAL250004920582	0	36	0.0	-14.13	296.11	3.70	-10.43
CC(C)(C)C1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1	REAL250004920583	0	41	0.0	-17.10	325.86	3.43	-13.67
CC(C)(C)C1=NNC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920583	1	41	0.0	-15.98	322.57	3.35	-12.63
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920584	0	35	0.0	-15.67	278.71	4.52	-11.15
CC1(C)CCN(C(=O)CC2CCCC2)S1(=O)=O	REAL250004920585	0	38	0.0	-11.37	293.01	4.36	-7.01
CC1(C)CCN(C(=O)CC2=CSC=C2)S1(=O)=O	REAL250004920586	0	32	0.0	-12.63	279.87	3.68	-8.95
CC1(C)CCN(C(=O)C2=CC=CC(CC#N)=C2)S1(=O)=O	REAL250004920587	0	36	0.0	-21.14	300.33	4.95	-16.19
CCCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920588	0	40	0.0	-11.32	315.80	4.87	-6.45
CCOC(=O)NCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920589	0	39	0.0	-15.67	323.30	0.40	-15.27
CC(=O)NCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920590	0	35	0.0	-18.10	290.31	0.08	-18.02
CC1(C)CCN(C(=O)CC2CCCO2)S1(=O)=O	REAL250004920591	0	36	0.0	-14.41	285.94	2.77	-11.64
COCCSCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920592	0	36	0.0	-13.34	308.00	2.18	-11.16
CCOC1CC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920593	0	36	0.0	-13.77	295.56	2.41	-11.36
CC1=NC=NC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920594	0	33	0.0	-14.83	271.25	2.50	-12.33
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920595	0	32	0.0	-17.18	267.61	4.00	-13.18
C=CCSCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920596	0	33	0.0	-13.33	287.13	3.67	-9.66
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)OC=C1	REAL250004920597	0	32	0.0	-16.86	263.55	3.88	-12.98
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)N1C	REAL250004920598	0	36	0.0	-17.72	281.77	3.82	-13.90
COCC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920599	0	36	0.0	-18.93	301.27	3.06	-15.87
CC1(C)CCN(C(=O)C2=CC=C3OCCC3=C2)S1(=O)=O	REAL250004920600	0	37	0.0	-16.10	293.94	3.63	-12.47
CC1(C)CCN(C(=O)C2=NNC(C3CC3)=C2)S1(=O)=O	REAL250004920601	0	36	0.0	-17.32	298.02	3.12	-14.20
CC1(C)CCN(C(=O)C2=CC(C3CC3)=NN2)S1(=O)=O	REAL250004920601	1	36	0.0	-16.21	292.17	2.98	-13.23
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)CC(C)(C)C	REAL250004920602	0	46	0.0	-11.06	335.75	5.30	-5.76
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C(C)N1C	REAL250004920603	0	39	0.0	-19.00	302.26	4.51	-14.49
CC1(C)CCN(C(=O)CCC2=CC=CO2)S1(=O)=O	REAL250004920604	0	35	0.0	-13.79	292.02	3.66	-10.13
CC1(C)CCN(C(=O)CCC2=CC=CS2)S1(=O)=O	REAL250004920605	0	35	0.0	-12.41	301.44	4.64	-7.77
CSC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920606	0	36	0.0	-14.90	297.38	4.86	-10.04
CC1(C)CCN(C(=O)COCC2=CC=CC=C2)S1(=O)=O	REAL250004920607	0	39	0.0	-15.40	324.40	5.17	-10.23
CC1(C)CCN(C(=O)COC2CCCC2)S1(=O)=O	REAL250004920608	0	39	0.0	-13.91	309.38	4.17	-9.74
CCC(=O)NC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920609	0	38	0.0	-22.16	309.36	0.80	-21.36
CC1(C)CCN(C(=O)CCN2C=CC=N2)S1(=O)=O	REAL250004920610	0	35	0.0	-16.18	292.33	2.72	-13.46
CN(CC(=O)N1CCC(C)(C)S1(=O)=O)S(C)(=O)=O	REAL250004920611	0	36	0.0	-21.73	307.55	-0.80	-22.53
CC(=O)N(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920612	0	35	0.0	-15.90	285.88	1.70	-14.20
CC(C)SCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920613	0	35	0.0	-13.27	292.60	3.73	-9.54
CCCCSCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920614	0	38	0.0	-12.90	317.32	4.69	-8.21
CC1(C)CCN(C(=O)C2=CC(F)=CC=C2F)S1(=O)=O	REAL250004920615	0	32	0.0	-15.67	276.19	4.08	-11.59
CC1=CC(OCC(=O)N2CCC(C)(C)S2(=O)=O)=NO1	REAL250004920616	0	35	0.0	-18.49	298.56	1.64	-16.85
CC1(C)CCN(C(=O)CCN2C=CC=CC2=O)S1(=O)=O	REAL250004920617	0	38	0.0	-22.13	315.09	3.81	-18.32
CC1(C)CCN(C(=O)CCCCNC(N)=O)S1(=O)=O	REAL250004920618	0	40	0.0	-19.12	326.53	-1.14	-20.26
CSCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920619	0	32	0.0	-12.39	274.54	3.00	-9.39
CC(C)(C)SCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920620	0	38	0.0	-13.34	309.20	4.20	-9.14
CC1=NOC(C)=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920621	0	37	0.0	-15.16	307.02	3.52	-11.64
CC(C)(C)C(=O)NCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920622	0	41	0.0	-16.34	327.21	1.46	-14.88
CC1(C)CCN(C(=O)C2=C3NN=CC3=CC=C2)S1(=O)=O	REAL250004920623	0	35	0.0	-17.93	290.71	2.66	-15.27
CC1(C)CCN(C(=O)C2=CC=CC3=CNN=C32)S1(=O)=O	REAL250004920623	1	35	0.0	-25.59	290.85	2.74	-22.85
CC1(C)CCN(C(=O)C2CC2(Cl)Cl)S1(=O)=O	REAL250004920624	0	29	0.0	-12.41	273.37	3.51	-8.90
CCC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)S1	REAL250004920625	0	35	0.0	-14.13	292.34	4.87	-9.26
CCN1C(C)=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C	REAL250004920626	0	42	0.0	-18.76	323.77	5.39	-13.37
CC1(C)CCN(C(=O)C2=CC=CC([N+](=O)[O-])=C2)S1(=O)=O	REAL250004920627	0	34	0.0	-20.63	286.21	4.53	-16.10
CCCCCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920628	0	46	0.0	-11.35	358.79	6.43	-4.92
COC1=CC=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920629	0	36	0.0	-18.10	292.60	3.35	-14.75
CCCCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920630	0	43	0.0	-11.28	337.30	5.65	-5.63
COC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC=C1	REAL250004920631	0	39	0.0	-14.37	313.90	4.94	-9.43
CC1(C)CCN(C(=O)CCCC2=CC=CC=C2)S1(=O)=O	REAL250004920632	0	41	0.0	-12.81	332.83	6.33	-6.48
CC(C)C1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1	REAL250004920633	0	38	0.0	-17.21	306.60	2.93	-14.28
CC(C)C1=NNC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920633	1	38	0.0	-15.94	302.53	2.75	-13.19
CC1(C)CCN(C(=O)C2=CN3C=CC=CC3=N2)S1(=O)=O	REAL250004920634	0	35	0.0	-23.41	291.63	5.44	-17.97
CCCSCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920635	0	35	0.0	-13.09	295.82	3.91	-9.18
CC(=CC(=O)N1CCC(C)(C)S1(=O)=O)C1CC1	REAL250004920636	0	36	0.0	-13.58	287.33	4.45	-9.13
COC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC=N1	REAL250004920637	0	35	0.0	-17.60	284.99	0.56	-17.04
CC1(C)CCN(C(=O)C2=CC=NC(Cl)=C2)S1(=O)=O	REAL250004920638	0	31	0.0	-12.87	269.66	2.50	-10.37
CC1(C)CCN(C(=O)C2=CNC(C(N)=O)=C2)S1(=O)=O	REAL250004920639	0	34	0.0	-25.80	281.32	-1.48	-27.28
CC1(C)CCN(C(=O)C2=CC=CC3=C2OCO3)S1(=O)=O	REAL250004920640	0	35	0.0	-18.58	290.36	2.68	-15.90
CC1(C)CCN(C(=O)C=C(C2CC2)C2CC2)S1(=O)=O	REAL250004920641	0	40	0.0	-13.29	310.07	5.60	-7.69
CC(=CC(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC=C1	REAL250004920642	0	39	0.0	-14.34	319.53	6.02	-8.32
CC1(C)CCN(C(=O)C=C2CCCC2)S1(=O)=O	REAL250004920643	0	36	0.0	-13.54	285.15	4.31	-9.23
CC1=NN(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920644	0	35	0.0	-15.82	279.91	2.26	-13.56
CCOC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920645	0	39	0.0	-18.84	309.36	4.02	-14.82
CN1C=C(CCC(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920646	0	38	0.0	-15.99	314.15	3.33	-12.66
CC1(C)CCN(C(=O)C2=C(Cl)N=CS2)S1(=O)=O	REAL250004920647	0	28	0.0	-14.25	258.16	1.85	-12.40
CC1(C)CCN(C(=O)CCC2=NC=CS2)S1(=O)=O	REAL250004920648	0	34	0.0	-14.01	296.13	2.66	-11.35
CC(C)CCSCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920649	0	41	0.0	-12.84	334.89	5.20	-7.64
CCOC(CC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920650	0	38	0.0	-13.22	296.25	3.59	-9.63
CC(C)COC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920651	0	41	0.0	-27.96	323.28	3.97	-23.99
CCCC(C)=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920652	0	38	0.0	-13.12	302.43	4.57	-8.55
CC1=CC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)S1	REAL250004920653	0	35	0.0	-13.40	302.00	4.65	-8.75
CCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)SC=C1	REAL250004920654	0	35	0.0	-13.68	286.41	4.69	-8.99
CC1(C)CCN(C(=O)CS(C)(=O)=O)S1(=O)=O	REAL250004920655	0	31	0.0	-22.97	271.33	-1.22	-24.19
CC(OCC1CC1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920656	0	39	0.0	-13.67	310.89	4.43	-9.24
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)C1CC1	REAL250004920657	0	38	0.0	-11.23	297.79	4.57	-6.66
CC1CCCCC1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920658	0	44	0.0	-11.13	326.66	5.47	-5.66
CC1(C)CCN(C(=O)CC(C2CC2)C2CC2)S1(=O)=O	REAL250004920659	0	42	0.0	-10.82	328.36	6.03	-4.79
CCC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)S1	REAL250004920660	0	34	0.0	-13.99	287.57	2.89	-11.10
C=CCCOCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920661	0	36	0.0	-13.82	298.68	3.50	-10.32
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(=O)N1	REAL250004920662	0	35	0.0	-27.23	294.12	1.43	-25.80
COCCOCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920663	0	39	0.0	-14.73	318.96	1.06	-13.67
CC1(C)CCN(C(=O)C2CNC(=O)C2)S1(=O)=O	REAL250004920664	0	33	0.0	-14.89	263.83	-0.51	-15.40
CC(C)CCOCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920665	0	41	0.0	-13.68	324.94	4.23	-9.45
COCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920666	0	38	0.0	-12.51	306.47	2.38	-10.13
C=CCCOC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920667	0	39	0.0	-27.65	315.98	3.84	-23.81
CC1(C)CCN(C(=O)C2=CC=C3COCC3=C2)S1(=O)=O	REAL250004920668	0	37	0.0	-16.27	293.98	3.11	-13.16
CC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)S1	REAL250004920669	0	31	0.0	-14.26	266.13	2.15	-12.11
CC1(C)CCN(C(=O)C=CC2=CSC=N2)S1(=O)=O	REAL250004920670	0	32	0.0	-19.17	285.92	2.42	-16.75
CN1N=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920671	0	32	0.0	-15.25	257.21	1.68	-13.57
CC1(C)CCN(C(=O)C2=CC=C(C(N)=O)N=C2)S1(=O)=O	REAL250004920672	0	35	0.0	-16.55	289.89	-1.20	-17.75
CN1C=C(CC(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920673	0	35	0.0	-16.31	292.73	2.54	-13.77
CCN1N=C(C)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920674	0	38	0.0	-15.79	301.41	3.12	-12.67
CC1=CC=CC(CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920675	0	38	0.0	-13.57	311.32	5.41	-8.16
CC1(C)CCN(C(=O)C2CCCCCC2)S1(=O)=O	REAL250004920676	0	41	0.0	-11.30	300.69	4.69	-6.61
CC1(C)CCN(C(=O)CC2=CC=C(C#N)C=C2)S1(=O)=O	REAL250004920677	0	36	0.0	-14.19	310.68	5.13	-9.06
CC1(C)CCN(C(=O)C2=CC=CC(F)=C2F)S1(=O)=O	REAL250004920678	0	32	0.0	-17.08	276.25	4.10	-12.98
CC1CCCC(CC(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004920679	0	44	0.0	-11.09	330.61	5.62	-5.47
CCCC(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920680	0	40	0.0	-11.12	307.76	4.53	-6.59
CCSC(C(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004920681	0	41	0.0	-12.89	317.29	5.10	-7.79
CC(C)CC(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920682	0	43	0.0	-11.05	324.91	5.04	-6.01
CC1=CC=C(F)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920683	0	35	0.0	-16.70	291.19	4.68	-12.02
CC1(C)CCN(C(=O)CCN2CCCC2=O)S1(=O)=O	REAL250004920684	0	39	0.0	-19.41	315.86	2.81	-16.60
CC1=CC=C(C)C(CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920685	0	41	0.0	-13.62	328.11	5.89	-7.73
CC1(C)CCN(C(=O)C2CCCOC2)S1(=O)=O	REAL250004920686	0	36	0.0	-12.96	279.57	1.89	-11.07
CC1(C)CCN(C(=O)C2=CSC=N2)S1(=O)=O	REAL250004920687	0	28	0.0	-17.10	248.15	2.06	-15.04
CC1(C)CCN(C(=O)CC2CC3CCC2C3)S1(=O)=O	REAL250004920688	0	42	0.0	-11.39	314.63	5.30	-6.09
CC1(C)CCN(C(=O)CCCN2C=CC=N2)S1(=O)=O	REAL250004920689	0	38	0.0	-16.90	313.77	3.51	-13.39
CCOCCOC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920690	0	42	0.0	-31.68	337.15	2.71	-28.97
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=CO1	REAL250004920691	0	31	0.0	-17.61	258.24	0.81	-16.80
CC1=CC=C(C(C)C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920692	0	41	0.0	-12.46	325.77	5.89	-6.57
CN1C=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C1=O	REAL250004920693	0	35	0.0	-28.64	293.67	2.68	-25.96
CC1(C)CCN(C(=O)C2CCC3=CC=CC=C32)S1(=O)=O	REAL250004920694	0	39	0.0	-14.51	311.59	5.73	-8.78
COC(=O)NCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920695	0	36	0.0	-15.95	301.44	-0.53	-16.48
CC1=CC=CC=C1CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920696	0	41	0.0	-12.81	326.64	6.01	-6.80
COC(=O)NCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920697	0	39	0.0	-15.83	322.93	0.28	-15.55
CC1(C)CCN(C(=O)CC2=CCCCC2)S1(=O)=O	REAL250004920698	0	39	0.0	-12.19	305.70	4.96	-7.23
CC(C)(C)CCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920699	0	43	0.0	-11.28	328.03	4.99	-6.29
CCC(CC(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004920700	0	43	0.0	-11.08	318.01	4.76	-6.32
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC=C1F	REAL250004920701	0	35	0.0	-13.50	284.79	4.46	-9.04
CC1(C)CCN(C(=O)COCC2CCCO2)S1(=O)=O	REAL250004920702	0	40	0.0	-17.33	321.52	2.60	-14.73
CC1(C)CCN(C(=O)C2=COC3=CC=CC=C23)S1(=O)=O	REAL250004920703	0	35	0.0	-17.39	286.24	4.30	-13.09
CC1(C)CCN(C(=O)C2COC3=CC=CC=C32)S1(=O)=O	REAL250004920704	0	37	0.0	-13.69	294.40	3.91	-9.78
CC1(C)CCN(C(=O)C=CC2CCOCC2)S1(=O)=O	REAL250004920705	0	40	0.0	-13.76	317.77	3.22	-10.54
CC1(C)CCN(C(=O)CCCS(C)(=O)=O)S1(=O)=O	REAL250004920706	0	37	0.0	-22.98	314.94	0.08	-22.90
CC1=NN(C)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920707	0	35	0.0	-15.86	280.34	2.20	-13.66
CSC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920708	0	33	0.0	-15.00	288.78	4.36	-10.64
CC(CC1=CC=CC=C1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920709	0	41	0.0	-22.73	325.35	5.73	-17.00
CCN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920710	0	35	0.0	-15.36	283.76	2.49	-12.87
COC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920711	0	34	0.0	-15.80	279.27	-1.52	-17.32
CCCCOCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920712	0	38	0.0	-13.84	307.37	3.72	-10.12
CC1(C)CCN(C(=O)C2=CN3C=NN=C3C=C2)S1(=O)=O	REAL250004920713	0	34	0.0	-18.75	289.68	5.16	-13.59
CC1(C)CCN(C(=O)CC2CCOCC2)S1(=O)=O	REAL250004920714	0	39	0.0	-12.09	300.83	2.63	-9.46
CC1(C)CCN(C(=O)CCC2=CSC=N2)S1(=O)=O	REAL250004920715	0	34	0.0	-14.86	295.64	2.57	-12.29
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC=C1F	REAL250004920716	0	38	0.0	-14.71	307.61	5.33	-9.38
CCNC(=O)CCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920717	0	41	0.0	-18.92	332.40	1.70	-17.22
COC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)=C1	REAL250004920718	0	39	0.0	-15.07	311.93	3.82	-11.25
CC1(C)CCN(C(=O)C2CC3=CC=CC=C32)S1(=O)=O	REAL250004920719	0	36	0.0	-14.81	295.55	5.23	-9.58
CC1CCCC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004920720	0	41	0.0	-11.80	311.14	4.84	-6.96
CC1=NN(C)C=C1CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920721	0	41	0.0	-16.41	334.24	3.85	-12.56
CC1(C)CCN(C(=O)COC2CCOCC2)S1(=O)=O	REAL250004920722	0	40	0.0	-15.02	317.54	2.38	-12.64
CCCCC(CC)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920723	0	46	0.0	-11.04	347.18	5.96	-5.08
CC1(C)CCN(C(=O)C2CCSCC2)S1(=O)=O	REAL250004920724	0	36	0.0	-25.05	292.63	3.79	-21.26
CC(C)N1C=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004920725	0	38	0.0	-19.82	306.98	3.69	-16.13
CC1CCC(CC(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004920726	0	44	0.0	-11.11	323.46	5.40	-5.71
CC(CC1CCCC1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920727	0	44	0.0	-11.14	329.92	5.65	-5.49
CC1(C)CCN(C(=O)CCC2CCCCO2)S1(=O)=O	REAL250004920728	0	42	0.0	-12.87	325.92	3.68	-9.19
CC(OC1CCCC1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920729	0	42	0.0	-28.21	323.72	4.48	-23.73
CC1(C)CCN(C(=O)C2CC3CCC2O3)S1(=O)=O	REAL250004920730	0	37	0.0	-12.32	279.32	2.11	-10.21
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC(F)=C1	REAL250004920731	0	38	0.0	-12.72	310.75	5.29	-7.43
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=NN1C	REAL250004920732	0	34	0.0	-22.48	277.93	1.38	-21.10
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CS1	REAL250004920733	0	35	0.0	-12.33	298.67	4.40	-7.93
CC(C)(C)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920734	0	40	0.0	-11.33	306.53	4.23	-7.10
CC1(C)CCN(C(=O)C2=CC3=C(C=CO3)S2)S1(=O)=O	REAL250004920735	0	32	0.0	-16.94	276.42	3.61	-13.33
CC1=CC=CC(C(C)C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920736	0	41	0.0	-12.54	325.78	5.89	-6.65
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CSC=C1	REAL250004920737	0	35	0.0	-11.45	296.87	4.22	-7.23
CCOC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC=N1	REAL250004920738	0	38	0.0	-17.70	306.85	1.50	-16.20
CCCCSCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920739	0	41	0.0	-12.07	339.00	5.46	-6.61
CC1(C)CCN(C(=O)C=CC2CCCCC2)S1(=O)=O	REAL250004920740	0	42	0.0	-12.91	326.78	5.63	-7.28
CSCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920741	0	38	0.0	-12.34	317.54	4.54	-7.80
CC1(C)CCN(C(=O)CC2CCOC2)S1(=O)=O	REAL250004920742	0	36	0.0	-12.82	284.12	1.81	-11.01
CC1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004920743	0	41	0.0	-25.24	302.38	4.38	-20.86
CC1(C)CCN(C(=O)C2=C3C=CC=CN3N=C2)S1(=O)=O	REAL250004920744	0	35	0.0	-23.15	284.69	3.59	-19.56
CC1(C)CCN(C(=O)C2CCCCCCC2)S1(=O)=O	REAL250004920745	0	44	0.0	-11.65	310.47	5.08	-6.57
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CO1	REAL250004920746	0	35	0.0	-14.18	289.76	3.45	-10.73
CC1=CC(F)=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920747	0	35	0.0	-16.36	285.82	4.54	-11.82
CC1CCC(CCC(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920748	0	42	0.0	-13.73	329.08	3.63	-10.10
CCC(C)(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920749	0	40	0.0	-10.74	297.22	4.13	-6.61
CCCCCCC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920750	0	46	0.0	-24.01	354.61	5.92	-18.09
CC1(C)CCN(C(=O)CCC2CCOCC2)S1(=O)=O	REAL250004920751	0	42	0.0	-12.47	323.20	3.33	-9.14
CC1=CC=C(C(C)C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920752	0	38	0.0	-15.00	309.39	4.93	-10.07
CC1(C)CCN(C(=O)CCCC2CCCC2)S1(=O)=O	REAL250004920753	0	44	0.0	-11.31	337.13	5.91	-5.40
CN1N=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1C1CC1	REAL250004920754	0	39	0.0	-19.71	317.24	4.31	-15.40
CCCCCC(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920755	0	46	0.0	-11.03	350.76	6.09	-4.94
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CCCC1	REAL250004920756	0	41	0.0	-11.50	310.32	4.91	-6.59
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(F)=C1	REAL250004920757	0	35	0.0	-16.36	291.19	4.69	-11.67
CC1=CSC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920758	0	32	0.0	-14.07	272.80	3.58	-10.49
CC1(C)CCN(C(=O)C2=CC=C(C#N)S2)S1(=O)=O	REAL250004920759	0	30	0.0	-14.08	270.58	3.87	-10.21
CC1=CC(C)=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920760	0	35	0.0	-17.45	285.42	4.69	-12.76
CC1(C)CCN(C(=O)CCC2CCC2)S1(=O)=O	REAL250004920761	0	38	0.0	-11.41	299.54	4.61	-6.80
C=CCOCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920762	0	39	0.0	-12.97	319.73	3.14	-9.83
CC1(C)CCN(C(=O)C2CC2C2CCCCC2)S1(=O)=O	REAL250004920763	0	45	0.0	-12.17	337.31	6.26	-5.91
CC1(C)CCN(C(=O)CCC(F)(F)F)S1(=O)=O	REAL250004920764	0	31	0.0	-11.66	269.44	2.91	-8.75
CC1(C)CCN(C(=O)CC2CCCCCC2)S1(=O)=O	REAL250004920765	0	44	0.0	-11.02	321.44	5.41	-5.61
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CN(C)N=C1	REAL250004920766	0	38	0.0	-14.27	311.35	3.05	-11.22
CC1(C)CCN(C(=O)CCC2=COC=C2)S1(=O)=O	REAL250004920767	0	35	0.0	-13.85	292.02	3.49	-10.36
CC1(C)CCN(C(=O)CCC2CCCOC2)S1(=O)=O	REAL250004920768	0	42	0.0	-12.48	323.11	3.34	-9.14
CC1=CC=CN=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920769	0	34	0.0	-18.91	283.81	2.81	-16.10
CC1(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)C1(C)C	REAL250004920770	0	41	0.0	-12.40	309.65	4.70	-7.70
CC1(C)CCN(C(=O)CCC2CCOC2)S1(=O)=O	REAL250004920771	0	39	0.0	-13.03	305.37	2.55	-10.48
CC1(C)CCN(C(=O)C2=CC(C#N)=CS2)S1(=O)=O	REAL250004920772	0	30	0.0	-13.17	269.88	3.70	-9.47
CC(C)C1=NN(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920773	0	41	0.0	-15.70	319.89	3.55	-12.15
CC(C)C1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1C	REAL250004920774	0	41	0.0	-19.52	327.14	4.08	-15.44
COC1=CSC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920775	0	33	0.0	-13.97	279.51	2.62	-11.35
CC(C)CCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920776	0	46	0.0	-11.30	354.86	6.15	-5.15
CC1=CC=C(CCC(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920777	0	38	0.0	-14.16	313.93	4.48	-9.68
COC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004920778	0	35	0.0	-16.17	279.31	2.66	-13.51
CC1(C)CCN(C(=O)COC2CCOC2)S1(=O)=O	REAL250004920779	0	37	0.0	-14.45	299.85	1.56	-12.89
CC1(C)CCN(C(=O)C2CC23CCCC3)S1(=O)=O	REAL250004920780	0	39	0.0	-12.37	302.49	5.01	-7.36
CC1(C)CCN(C(=O)C2CC(F)(F)C2)S1(=O)=O	REAL250004920781	0	32	0.0	-11.19	266.45	3.28	-7.91
CN1C=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920782	0	33	0.0	-18.10	266.81	3.57	-14.53
CC1(C)CCN(C(=O)CC2CCCCO2)S1(=O)=O	REAL250004920783	0	39	0.0	-13.49	304.02	3.65	-9.84
COCC(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920784	0	38	0.0	-12.39	300.97	2.22	-10.17
CC(C)N1N=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920785	0	38	0.0	-15.22	299.05	3.25	-11.97
CC1(C)CCN(C(=O)CC2=CC=CN=C2)S1(=O)=O	REAL250004920786	0	34	0.0	-14.50	284.72	2.96	-11.54
CC1(C)CCN(C(=O)C2CCC(C)(C)CC2)S1(=O)=O	REAL250004920787	0	44	0.0	-23.77	326.08	4.98	-18.79
CC1(C)CCN(C(=O)C2CCNC(=O)C2)S1(=O)=O	REAL250004920788	0	36	0.0	-16.91	286.21	0.34	-16.57
CC1=NOC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004920789	0	36	0.0	-14.57	302.79	1.14	-13.43
CCC1(C)CC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920790	0	38	0.0	-12.23	293.68	4.39	-7.84
CC1(C)CCN(C(=O)C2CC23CCC3)S1(=O)=O	REAL250004920791	0	36	0.0	-12.66	287.66	4.39	-8.27
CC(C)C1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004920792	0	40	0.0	-17.35	317.94	5.13	-12.22
CCC(CC)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920793	0	40	0.0	-11.24	304.18	4.41	-6.83
CC1(C)CCN(C(=O)C2=CN=CC(F)=C2)S1(=O)=O	REAL250004920794	0	31	0.0	-14.14	259.31	2.07	-12.07
CCC(=CC(=O)N1CCC(C)(C)S1(=O)=O)CC	REAL250004920795	0	38	0.0	-12.97	299.41	4.53	-8.44
CC1=CN=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920796	0	34	0.0	-17.81	274.42	2.60	-15.21
CC1CCC(CC(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004920797	0	41	0.0	-11.25	314.20	5.00	-6.25
CC1CCC(=CC(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004920798	0	39	0.0	-13.18	305.04	4.94	-8.24
CC1(C)CCN(C(=O)C2CCSC2)S1(=O)=O	REAL250004920799	0	33	0.0	-12.31	272.35	3.32	-8.99
CC1(C)CCN(C(=O)CCC2=NN=CN2)S1(=O)=O	REAL250004920800	0	34	0.0	-20.46	285.26	2.95	-17.51
CC1(C)CCN(C(=O)CCC2=NNC=N2)S1(=O)=O	REAL250004920800	1	34	0.0	-18.40	285.87	2.57	-15.83
CC1(C)CCN(C(=O)CC2CCSCC2)S1(=O)=O	REAL250004920801	0	39	0.0	-11.59	309.63	4.70	-6.89
CCOC(CC(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004920802	0	44	0.0	-12.60	338.61	4.52	-8.08
CC1(C)CCN(C(=O)CN2C=C(C3CC3)N=N2)S1(=O)=O	REAL250004920803	0	38	0.0	-19.56	315.85	2.93	-16.63
CC1=C(C)OC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920804	0	35	0.0	-17.44	287.26	4.63	-12.81
COC(=O)CC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920805	0	37	0.0	-21.57	301.72	2.82	-18.75
C=CCC(CC=C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920806	0	39	0.0	-11.99	311.82	4.85	-7.14
CC1(C)CCN(C(=O)C2=CC=C(C3CC3)S2)S1(=O)=O	REAL250004920807	0	36	0.0	-14.59	300.69	5.59	-9.00
CCC1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920808	0	39	0.0	-13.97	301.01	4.04	-9.93
CC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1F	REAL250004920809	0	35	0.0	-16.98	290.11	4.65	-12.33
CCN1N=CC=C1C=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920810	0	39	0.0	-15.58	323.81	3.74	-11.84
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=C1	REAL250004920811	0	34	0.0	-16.99	279.33	3.99	-13.00
CC1=CC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920812	0	35	0.0	-15.21	292.59	3.70	-11.51
CCCC(C(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004920813	0	43	0.0	-11.29	319.73	4.98	-6.31
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC(C)=C1F	REAL250004920814	0	38	0.0	-13.82	304.30	5.17	-8.65
CC(C)N1C=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920815	0	39	0.0	-17.25	302.47	4.78	-12.47
COC1=NC=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920816	0	35	0.0	-17.82	290.16	0.77	-17.05
CCOC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920817	0	38	0.0	-13.89	306.85	1.45	-12.44
CN(CC(=O)N1CCC(C)(C)S1(=O)=O)C(=O)C1CC1	REAL250004920818	0	39	0.0	-19.69	318.18	3.30	-16.39
CC1(C)CCN(C(=O)CC2(C)CCCCC2)S1(=O)=O	REAL250004920819	0	44	0.0	-10.81	317.71	5.26	-5.55
CC1(C)CCN(C(=O)C2SCCS2)S1(=O)=O	REAL250004920820	0	31	0.0	-15.69	271.58	3.43	-12.26
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CCOCC1	REAL250004920821	0	42	0.0	-24.52	319.70	2.84	-21.68
CC1(C)CCN(C(=O)CC2=CC=CO2)S1(=O)=O	REAL250004920822	0	32	0.0	-14.78	270.68	2.88	-11.90
CC1(C)CCN(C(=O)C2CSCCS2)S1(=O)=O	REAL250004920823	0	34	0.0	-13.32	290.87	3.84	-9.48
CSC(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920824	0	35	0.0	-13.02	290.36	3.54	-9.48
CCCN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004920825	0	37	0.0	-21.17	305.26	2.51	-18.66
CC1=CC(F)=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920826	0	35	0.0	-13.02	288.91	4.59	-8.43
CCC(SC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920827	0	35	0.0	-13.26	282.28	3.41	-9.85
CC1(OCC(=O)N2CCC(C)(C)S2(=O)=O)CCC1	REAL250004920828	0	39	0.0	-14.34	307.04	3.91	-10.43
CC1(C)CCN(C(=O)C2CCCCO2)S1(=O)=O	REAL250004920829	0	36	0.0	-14.24	278.12	3.16	-11.08
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)CCC1	REAL250004920830	0	36	0.0	-13.20	285.03	4.24	-8.96
CC1(C)CCN(C(=O)C2=CC=C(C(N)=O)O2)S1(=O)=O	REAL250004920831	0	33	0.0	-15.60	284.26	0.03	-15.57
CC(C)C1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920832	0	40	0.0	-17.94	313.08	3.79	-14.15
CCC(C)OCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920833	0	38	0.0	-13.97	305.41	3.67	-10.30
CC1(C)CCN(C(=O)C2=C3CCCCN3N=C2)S1(=O)=O	REAL250004920834	0	39	0.0	-18.97	301.51	3.25	-15.72
CC1=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=C(C)S1	REAL250004920835	0	34	0.0	-17.10	287.14	3.54	-13.56
CCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)SC=N1	REAL250004920836	0	34	0.0	-13.68	282.70	2.75	-10.93
CC(=O)C1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920837	0	37	0.0	-24.22	299.30	4.26	-19.96
CC(=O)C1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920838	0	37	0.0	-16.20	298.58	4.26	-11.94
CC1=CC=NC=C1C=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920839	0	38	0.0	-16.46	312.32	4.00	-12.46
CC1(C)CCN(C(=O)C2=CC=NC(C3CC3)=C2)S1(=O)=O	REAL250004920840	0	38	0.0	-14.69	302.46	4.13	-10.56
CC1(C)CCN(C(=O)C2CCCCS2)S1(=O)=O	REAL250004920841	0	36	0.0	-13.73	291.08	4.04	-9.69
CC1CCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920842	0	38	0.0	-11.47	285.04	4.21	-7.26
CCC(C)CCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920843	0	46	0.0	-11.28	351.59	6.03	-5.25
COCCCOCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920844	0	39	0.0	-15.40	319.54	2.01	-13.39
CCCCCC(CC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920845	0	46	0.0	-11.37	349.77	5.98	-5.39
CC1(C)CCN(C(=O)C2=CC=CC(Cl)=N2)S1(=O)=O	REAL250004920846	0	31	0.0	-17.41	274.78	3.76	-13.65
CC1CC(C(=O)N2CCC(C)(C)S2(=O)=O)CCC1=O	REAL250004920847	0	40	0.0	-29.76	311.86	3.63	-26.13
CC1(C)CCN(C(=O)C2=NN(C(F)F)C=C2)S1(=O)=O	REAL250004920848	0	32	0.0	-16.32	280.34	2.53	-13.79
CC(C)(C)OCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920849	0	38	0.0	-14.21	298.68	3.27	-10.94
CC1(C)CCN(C(=O)C(F)CC2=CC=CC=C2)S1(=O)=O	REAL250004920850	0	38	0.0	-14.33	316.65	5.53	-8.80
COCCCC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920851	0	41	0.0	-24.09	323.79	2.64	-21.45
CN(CC(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC=C1	REAL250004920852	0	40	0.0	-14.14	320.48	4.95	-9.19
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC(=O)N1	REAL250004920853	0	35	0.0	-21.62	295.89	1.42	-20.20
CCCC(CCC)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920854	0	46	0.0	-11.02	343.35	5.82	-5.20
CC1(C)CCN(C(=O)CCCC(F)(F)F)S1(=O)=O	REAL250004920855	0	34	0.0	-12.73	290.94	3.69	-9.04
CCCC(=CC(=O)N1CCC(C)(C)S1(=O)=O)CCC	REAL250004920856	0	44	0.0	-12.78	342.41	6.08	-6.70
CC1CC(=O)CCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920857	0	40	0.0	-13.15	310.46	3.83	-9.32
CC1(C)CCN(C(=O)C=C2CCSCC2)S1(=O)=O	REAL250004920858	0	37	0.0	-12.69	300.75	4.50	-8.19
CSC(C)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920859	0	38	0.0	-13.13	312.28	4.30	-8.83
C#CCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920860	0	36	0.0	-12.68	300.08	4.61	-8.07
CC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)=N1	REAL250004920861	0	36	0.0	-15.43	294.18	2.45	-12.98
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)OC=N1	REAL250004920862	0	31	0.0	-16.45	258.44	0.51	-15.94
CC1=NC(C)=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920863	0	34	0.0	-17.03	280.45	1.25	-15.78
CN1C=NN(CC(=O)N2CCC(C)(C)S2(=O)=O)C1=O	REAL250004920864	0	35	0.0	-24.68	298.52	3.16	-21.52
CC1=CC=CC(C)=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920865	0	41	0.0	-13.63	323.97	5.76	-7.87
CCC1=NN(C)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920866	0	38	0.0	-15.82	301.86	2.96	-12.86
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=NN1C(C)C	REAL250004920867	0	41	0.0	-18.82	320.03	3.63	-15.19
COCC(=O)N(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920868	0	39	0.0	-22.38	320.42	1.96	-20.42
CC1(C)CCN(C(=O)CCC2=CC=CN=C2)S1(=O)=O	REAL250004920869	0	37	0.0	-14.13	306.12	3.77	-10.36
CC1(C)CCN(C(=O)C2CCCC(C)(C)C2)S1(=O)=O	REAL250004920870	0	44	0.0	-24.19	326.59	4.96	-19.23
CC1(C)CCN(C(=O)C2=CC3=CN=CN3C=C2)S1(=O)=O	REAL250004920871	0	35	0.0	-18.10	296.60	5.36	-12.74
CC1(C)CCN(C(=O)C2=CC3=C[NH+]=CN3C=C2)S1(=O)=O	REAL250004920871	1	36	1.0	-42.83	300.09	5.84	-36.99
COC(=O)N[C@@H](C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920872	0	36	0.0	-22.77	299.96	-0.53	-23.30
CC(C(=O)N1CCC(C)(C)S1(=O)=O)=C1CCCC1	REAL250004920873	0	39	0.0	-12.97	304.25	4.85	-8.12
CC1(C)CCN(C(=O)CCC2=CC=NC=C2)S1(=O)=O	REAL250004920874	0	37	0.0	-13.86	306.21	3.78	-10.08
CC1(C)CCN(C(=O)CCC2=CC=CC=N2)S1(=O)=O	REAL250004920875	0	37	0.0	-15.47	305.52	3.77	-11.70
C#CCOCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920876	0	34	0.0	-14.28	291.12	2.34	-11.94
C=C(C)C(CC(=O)N1CCC(C)(C)S1(=O)=O)OCC	REAL250004920877	0	42	0.0	-12.80	337.72	4.52	-8.28
CCC(CC)C(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920878	0	43	0.0	-10.43	311.00	4.78	-5.65
CC1=C(CCC(=O)N2CCC(C)(C)S2(=O)=O)C=NN1C	REAL250004920879	0	41	0.0	-16.12	331.55	3.73	-12.39
CC1CC(C(=O)N2CCC(C)(C)S2(=O)=O)CCO1	REAL250004920880	0	39	0.0	-26.16	304.19	2.44	-23.72
CC1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004920881	0	38	0.0	-11.93	293.25	4.19	-7.74
CC1=C(C=CC(=O)N2CCC(C)(C)S2(=O)=O)C=NN1C	REAL250004920882	0	39	0.0	-19.16	321.24	3.51	-15.65
CCC1=CC=C(C=CC(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920883	0	39	0.0	-17.75	325.48	5.02	-12.73
CC1(C)CCN(C(=O)C2=CC=[N+]([O-])C=C2)S1(=O)=O	REAL250004920884	0	32	0.0	-21.17	264.70	2.48	-18.69
CN(C)C1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC=N1	REAL250004920885	0	39	0.0	-15.87	307.08	3.66	-12.21
CC1(C)CCN(C(=O)C2=CC=C3N=CNC3=N2)S1(=O)=O	REAL250004920886	0	34	0.0	-19.93	283.42	4.02	-15.91
CC1(C)CCN(C(=O)C2=CC=C3N=CN=C3N2)S1(=O)=O	REAL250004920886	1	34	0.0	-19.04	291.36	2.71	-16.33
CC1(C)CCN(C(=O)C2=CC3=NNN=C3N=C2)S1(=O)=O	REAL250004920887	0	33	0.0	-17.38	272.87	0.37	-17.01
CC1(C)CCN(C(=O)C2=CN=CN=C2)S1(=O)=O	REAL250004920888	0	30	0.0	-15.43	247.19	1.80	-13.63
CN(C)C1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=C1	REAL250004920889	0	39	0.0	-18.01	310.33	3.76	-14.25
CC1=NC(C)=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=C1C	REAL250004920890	0	39	0.0	-19.66	317.60	2.00	-17.66
CC1(C)CCN(C(=O)C2CC23CCOC3)S1(=O)=O	REAL250004920891	0	37	0.0	-13.45	296.08	2.35	-11.10
CC1(C)CCN(C(=O)C2=CCOCC2)S1(=O)=O	REAL250004920892	0	34	0.0	-13.37	275.79	1.74	-11.63
CCC1=CC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920893	0	41	0.0	-13.06	332.71	6.18	-6.88
CC#CCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920894	0	36	0.0	-13.58	300.41	4.78	-8.80
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)OC(C2CC2)=N1	REAL250004920895	0	38	0.0	-17.45	311.71	2.95	-14.50
CC(CCC(C)(C)C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920896	0	46	0.0	-23.94	345.35	5.25	-18.69
CC1(C)CCN(C(=O)C2C=CCCC2)S1(=O)=O	REAL250004920897	0	36	0.0	-12.75	281.20	4.17	-8.58
CC1(C)CCN(C(=O)CN2CCOCC2)S1(=O)=O	REAL250004920898	0	38	0.0	-13.09	296.44	-0.32	-13.41
CCC(C(=O)N1CCC(C)(C)S1(=O)=O)[NH+](CC)CC	REAL250004920899	0	46	1.0	-30.26	327.44	4.75	-25.51
CCC(C(=O)N1CCC(C)(C)S1(=O)=O)N(CC)CC	REAL250004920899	1	45	0.0	-11.97	320.68	2.41	-9.56
CC1(C)CCN(C(=O)C2=COC(C(N)=O)=C2)S1(=O)=O	REAL250004920900	0	33	0.0	-21.51	278.68	-1.24	-22.75
CC1(C)CCN(C(=O)C2CC3(CC(C#N)C3)C2)S1(=O)=O	REAL250004920901	0	40	0.0	-18.63	322.50	5.22	-13.41
CC1(C)CCN(C(=O)C2=CC=C3C=CNC3=N2)S1(=O)=O	REAL250004920902	0	35	0.0	-19.79	289.06	4.42	-15.37
CC1=NSC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920903	0	31	0.0	-12.86	267.78	2.18	-10.68
CCC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1C	REAL250004920904	0	38	0.0	-19.80	308.39	3.55	-16.25
CN1CCOCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920905	0	38	0.0	-14.11	291.65	-0.52	-14.63
C#CCCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920906	0	39	0.0	-13.01	321.58	5.39	-7.62
CC1CC(C)CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004920907	0	44	0.0	-23.87	326.76	5.04	-18.83
CC1(C)CCC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004920908	0	41	0.0	-11.78	311.65	4.70	-7.08
CCCN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920909	0	38	0.0	-18.19	305.12	3.25	-14.94
COC(C)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920910	0	38	0.0	-12.90	304.52	2.37	-10.53
C[C@H](C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC=C1	REAL250004920911	0	38	0.0	-12.52	304.33	5.24	-7.28
C[C@@H](C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC=C1	REAL250004920912	0	38	0.0	-12.34	303.36	5.22	-7.12
CCC1CC(C(=O)N2CCC(C)(C)S2(=O)=O)CCO1	REAL250004920913	0	42	0.0	-12.20	323.13	3.41	-8.79
CC(C)CN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920914	0	41	0.0	-14.56	320.68	4.03	-10.53
CCC(C)C(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920915	0	40	0.0	-24.40	304.77	3.95	-20.45
CC(C)OCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920916	0	41	0.0	-12.76	327.10	3.31	-9.45
CC1(C)CCN(C(=O)C2=NN3CCCOC3=C2)S1(=O)=O	REAL250004920917	0	37	0.0	-20.11	300.11	1.41	-18.70
CC1(C)CCN(C(=O)C2CC3=CC=CC=C3C2)S1(=O)=O	REAL250004920918	0	39	0.0	-12.48	305.53	5.90	-6.58
COC1(CC(=O)N2CCC(C)(C)S2(=O)=O)CCC1	REAL250004920919	0	39	0.0	-13.27	303.00	2.65	-10.62
CC1OCCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920920	0	39	0.0	-23.08	301.86	2.31	-20.77
CC(=O)C(C)(C)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920921	0	42	0.0	-16.64	325.52	3.96	-12.68
CC1(C)CCN(C(=O)CCC2=CC=CC=N2)S1(=O)=O	REAL250004920922	0	37	0.0	-15.47	305.52	3.77	-11.70
CC1(C)CCN(C(=O)C2=CC(Cl)=CS2)S1(=O)=O	REAL250004920923	0	29	0.0	-11.90	265.90	3.80	-8.10
CC1(C)CCN(C(=O)CCC2=CC=NC=N2)S1(=O)=O	REAL250004920924	0	36	0.0	-15.61	300.43	3.57	-12.04
CC1(C)CCN(C(=O)C2=CSC(Cl)=C2)S1(=O)=O	REAL250004920925	0	29	0.0	-12.45	265.72	3.53	-8.92
COC1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004920926	0	42	0.0	-13.07	314.28	3.17	-9.90
CCN1C=C(CC(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920927	0	38	0.0	-16.19	314.27	3.40	-12.79
CC(C)N1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920928	0	38	0.0	-17.92	302.33	2.97	-14.95
CCC1=CC=CC=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920929	0	41	0.0	-13.39	325.54	5.88	-7.51
CC1(C)CCN(C(=O)C=CC2=CC=CN2)S1(=O)=O	REAL250004920930	0	34	0.0	-15.31	284.53	3.14	-12.17
CC(=O)N1CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004920931	0	36	0.0	-15.83	293.27	1.58	-14.25
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CO1	REAL250004920932	0	32	0.0	-15.65	262.35	2.78	-12.87
CC1(C)CCN(C(=O)CC2=NNC=C2)S1(=O)=O	REAL250004920933	0	32	0.0	-17.67	269.01	1.19	-16.48
CC1(C)CCN(C(=O)CC2=CC=NN2)S1(=O)=O	REAL250004920933	1	32	0.0	-14.50	269.78	1.06	-13.44
CC[C@H]1CC[C@H](C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004920934	0	44	0.0	-11.58	329.38	5.47	-6.11
CC(C)C1(C)CC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920935	0	41	0.0	-12.11	313.07	4.89	-7.22
COC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1C	REAL250004920936	0	36	0.0	-19.72	290.61	0.67	-19.05
CC1CC(C(=O)N2CCC(C)(C)S2(=O)=O)CO1	REAL250004920937	0	36	0.0	-12.55	277.60	2.06	-10.49
CC(C)C(F)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920938	0	34	0.0	-12.60	271.12	3.15	-9.45
CCN1N=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920939	0	35	0.0	-15.11	279.43	2.52	-12.59
CC1(C)CCN(C(=O)C2=CCCCCC2)S1(=O)=O	REAL250004920940	0	39	0.0	-12.81	300.58	4.69	-8.12
CC1(C)CCN(C(=O)CC2=COC=C2)S1(=O)=O	REAL250004920941	0	32	0.0	-14.32	270.62	2.71	-11.61
CC1(C)CCN(C(=O)CCN2C=CN=N2)S1(=O)=O	REAL250004920942	0	34	0.0	-18.71	286.08	1.48	-17.23
CN1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)C1=O	REAL250004920943	0	36	0.0	-24.96	292.92	1.43	-23.53
CC1(C)CCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920944	0	41	0.0	-11.38	303.15	4.62	-6.76
CC(=O)CC(C)(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920945	0	42	0.0	-15.18	318.41	4.25	-10.93
CC1(C)CCN(C(=O)C2=C3C=NC=CN3N=C2)S1(=O)=O	REAL250004920946	0	34	0.0	-18.95	279.69	1.76	-17.19
CCOC1CC(CC(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004920947	0	42	0.0	-13.45	333.09	3.75	-9.70
CN1N=CC=C1CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920948	0	38	0.0	-15.21	311.48	3.10	-12.11
CC1(C)CCN(C(=O)C2(F)CCCC2)S1(=O)=O	REAL250004920949	0	35	0.0	-12.55	269.29	3.88	-8.67
CCC1=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=CO1	REAL250004920950	0	34	0.0	-17.35	283.62	1.47	-15.88
CCOC1=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=CO1	REAL250004920951	0	35	0.0	-19.18	294.90	0.39	-18.79
CC1(C)CCN(C(=O)CC2C=CCCC2)S1(=O)=O	REAL250004920952	0	39	0.0	-11.96	301.99	4.88	-7.08
CC(=O)CCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920953	0	36	0.0	-17.42	296.00	3.22	-14.20
CC1CCCC1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920954	0	41	0.0	-11.16	307.37	4.79	-6.37
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CC=C1	REAL250004920955	0	38	0.0	-25.76	305.76	5.09	-20.67
CC1(C)CCN(C(=O)C2=CC=NC=N2)S1(=O)=O	REAL250004920956	0	30	0.0	-15.60	253.02	3.15	-12.45
CCOC1=CN=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004920957	0	37	0.0	-14.04	306.65	0.88	-13.16
CC1=CC(C)=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920958	0	37	0.0	-17.21	300.95	4.61	-12.60
CC1(C)CCN(C(=O)C2CCC(F)C2)S1(=O)=O	REAL250004920959	0	35	0.0	-12.12	278.55	3.71	-8.41
CC1=C(C#N)C=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920960	0	36	0.0	-14.29	300.98	4.76	-9.53
CC1(C)CCN(C(=O)C2CCCC(F)(F)C2)S1(=O)=O	REAL250004920961	0	38	0.0	-13.74	299.93	4.43	-9.31
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1C#N	REAL250004920962	0	36	0.0	-17.59	298.07	4.67	-12.92
CC1CC(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920963	0	39	0.0	-14.19	295.79	3.82	-10.37
CC1(C)CCN(C(=O)COC2=CSC=C2)S1(=O)=O	REAL250004920964	0	33	0.0	-14.68	289.66	3.65	-11.03
CC1(C)CCN(C(=O)[C@H]2C[C@@H]2C(F)F)S1(=O)=O	REAL250004920965	0	32	0.0	-14.55	274.82	3.40	-11.15
CCCCC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920966	0	40	0.0	-24.05	311.61	4.35	-19.70
CN1N=NC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920967	0	31	0.0	-16.77	252.52	0.20	-16.57
CC1(C)CCN(C(=O)C2CCCOCC2)S1(=O)=O	REAL250004920968	0	39	0.0	-24.95	295.92	2.14	-22.81
COC(C)(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920969	0	38	0.0	-13.18	292.33	3.02	-10.16
CC1(C)CCN(C(=O)C2=NC=CS2)S1(=O)=O	REAL250004920970	0	28	0.0	-16.70	249.44	2.10	-14.60
CC1=C(C)SC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004920971	0	34	0.0	-17.76	284.73	2.66	-15.10
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C(C#N)O1	REAL250004920972	0	33	0.0	-13.78	279.44	3.25	-10.53
CC1(C)CCN(C(=O)CC2CCC(F)(F)C2)S1(=O)=O	REAL250004920973	0	38	0.0	-11.92	306.26	4.58	-7.34
CC(C)(C#N)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920974	0	35	0.0	-12.54	282.28	3.26	-9.28
CC1(C)CCN(C(=O)C2CCC(F)(F)C2)S1(=O)=O	REAL250004920975	0	35	0.0	-12.75	285.55	3.76	-8.99
CCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CO1	REAL250004920976	0	35	0.0	-15.17	280.12	3.53	-11.64
CC1(C)CCN(C(=O)C2=COC(C3CCC3)=N2)S1(=O)=O	REAL250004920977	0	38	0.0	-17.29	310.14	2.77	-14.52
CC1(C)CCN(C(=O)CC2CCCOC2)S1(=O)=O	REAL250004920978	0	39	0.0	-12.70	300.72	2.65	-10.05
CC1(C)CCN(C(=O)CCC2=CN=CC=N2)S1(=O)=O	REAL250004920979	0	36	0.0	-15.56	300.25	1.91	-13.65
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CN1C	REAL250004920980	0	36	0.0	-18.50	282.85	4.05	-14.45
CC1COCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920981	0	39	0.0	-11.63	290.18	2.31	-9.32
CC1(C)CCN(C(=O)C2CC3CCCC(C3)C2)S1(=O)=O	REAL250004920982	0	45	0.0	-24.26	323.89	5.34	-18.92
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NS1	REAL250004920983	0	31	0.0	-16.41	269.38	3.00	-13.41
CCC1=CN=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920984	0	37	0.0	-17.35	295.90	3.37	-13.98
CC1(C)CCN(C(=O)C2=CC=C(Cl)N=C2)S1(=O)=O	REAL250004920985	0	31	0.0	-16.32	269.83	2.38	-13.94
CN(C)C1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920986	0	40	0.0	-16.34	309.60	4.17	-12.17
CC1(C)CCN(C(=O)C2=COC(C3CC3)=N2)S1(=O)=O	REAL250004920987	0	35	0.0	-17.88	293.60	2.27	-15.61
CC(=O)C1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004920988	0	34	0.0	-14.70	291.57	3.85	-10.85
CC1=CC(=O)N(CC(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004920989	0	38	0.0	-22.58	315.51	3.99	-18.59
CC1(C)CCN(C(=O)CCOCC(F)F)S1(=O)=O	REAL250004920990	0	35	0.0	-16.49	298.34	2.11	-14.38
CC1C(=O)CCC1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920991	0	40	0.0	-13.26	316.69	4.04	-9.22
CC1(C)CCN(C(=O)C2CC3=CC=C(F)C=C32)S1(=O)=O	REAL250004920992	0	36	0.0	-13.69	294.19	5.53	-8.16
CC1(C)CCN(C(=O)CCC(F)F)S1(=O)=O	REAL250004920993	0	31	0.0	-12.84	263.96	2.80	-10.04
CC1(C)CCN(C(=O)CC2OCCCO2)S1(=O)=O	REAL250004920994	0	37	0.0	-14.72	295.16	2.12	-12.60
CC1(C)CCN(C(=O)CC2OCCO2)S1(=O)=O	REAL250004920995	0	34	0.0	-14.81	277.08	1.20	-13.61
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC=N1	REAL250004920996	0	34	0.0	-14.84	274.39	2.69	-12.15
CN1N=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C#N	REAL250004920997	0	33	0.0	-15.74	280.59	1.71	-14.03
CN1C=CC(C=CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004920998	0	37	0.0	-18.95	308.26	4.96	-13.99
CCC(C)C(OC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004920999	0	41	0.0	-13.09	308.45	3.80	-9.29
COC1=CN=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921000	0	34	0.0	-13.59	276.22	0.75	-12.84
CC1(C)CCN(C(=O)C[C@H]2CCOC2)S1(=O)=O	REAL250004921001	0	36	0.0	-12.61	284.06	1.89	-10.72
CC1(C)CCN(C(=O)C2=C(Cl)OC=C2)S1(=O)=O	REAL250004921002	0	29	0.0	-14.36	255.19	2.54	-11.82
COC1=CC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)N=C1	REAL250004921003	0	38	0.0	-16.36	312.93	2.35	-14.01
CCC(C)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921004	0	40	0.0	-11.31	308.60	4.47	-6.84
CC1(C)CCN(C(=O)C2=C3CCCC3=CO2)S1(=O)=O	REAL250004921005	0	36	0.0	-17.80	291.02	5.11	-12.69
CC1(C)CCN(C(=O)C2=C3CCOCC3=CO2)S1(=O)=O	REAL250004921006	0	37	0.0	-17.87	297.55	3.24	-14.63
CCC1OCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921007	0	39	0.0	-12.49	298.44	2.55	-9.94
CN1C(=O)CCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921008	0	36	0.0	-15.18	284.34	1.83	-13.35
CC(C)(C)CCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921009	0	46	0.0	-11.17	349.53	5.77	-5.40
CC(C)(C)OCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921010	0	44	0.0	-12.72	341.13	3.70	-9.02
CC1(C)CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921011	0	38	0.0	-11.29	293.49	4.21	-7.08
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CS1	REAL250004921012	0	32	0.0	-14.82	270.60	3.69	-11.13
CC1=COC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C	REAL250004921013	0	35	0.0	-16.85	284.89	4.54	-12.31
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004921014	0	39	0.0	-13.77	317.82	6.04	-7.73
CC1(C)CCN(C(=O)COC(F)F)S1(=O)=O	REAL250004921015	0	29	0.0	-15.10	254.12	1.53	-13.57
CC1(C)CCN(C(=O)C2=C(Cl)C=CS2)S1(=O)=O	REAL250004921016	0	29	0.0	-13.64	262.73	3.80	-9.84
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C(C(C)C)O1	REAL250004921017	0	41	0.0	-15.49	322.83	4.98	-10.51
CCCC1=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=CO1	REAL250004921018	0	37	0.0	-17.04	305.11	2.23	-14.81
CC1(C)CCN(C(=O)C2=COC(CC3CC3)=N2)S1(=O)=O	REAL250004921019	0	38	0.0	-17.00	315.26	3.03	-13.97
CN1N=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921020	0	31	0.0	-16.91	261.97	0.68	-16.23
CC1(C)CCN(C(=O)C2=CN3C=[NH+]C=C3C=C2)S1(=O)=O	REAL250004921021	0	36	1.0	-40.95	298.89	5.79	-35.16
CC1(C)CCN(C(=O)C2=CN3C=NC=C3C=C2)S1(=O)=O	REAL250004921021	1	35	0.0	-16.64	295.46	5.28	-11.36
CN1N=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1Cl	REAL250004921022	0	32	0.0	-16.36	283.02	2.68	-13.68
CC1(C)CCN(C(=O)C2=CN=C3CCCCN23)S1(=O)=O	REAL250004921023	0	39	0.0	-20.32	300.37	3.89	-16.43
CC1(C)CCN(C(=O)C2=CN(CC3CC3)N=N2)S1(=O)=O	REAL250004921024	0	38	0.0	-21.66	315.15	3.33	-18.33
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CS1	REAL250004921025	0	32	0.0	-14.19	274.14	3.67	-10.52
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1C(C)C	REAL250004921026	0	41	0.0	-20.04	328.55	4.36	-15.68
CN1N=CC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921027	0	37	0.0	-16.45	308.19	1.71	-14.74
CC1(C)CCN(C(=O)CC2CCC3CC32)S1(=O)=O	REAL250004921028	0	39	0.0	-11.34	301.45	5.04	-6.30
CC1=CC=C(F)C(CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921029	0	38	0.0	-15.27	316.71	5.45	-9.82
CC1=CN=CC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921030	0	40	0.0	-14.05	327.62	4.41	-9.64
CC1(C)CCN(C(=O)CCC2=CN=CN=C2)S1(=O)=O	REAL250004921031	0	36	0.0	-14.20	300.85	3.56	-10.64
CC1(C)CCN(C(=O)C2CC2(F)F)S1(=O)=O	REAL250004921032	0	29	0.0	-14.24	253.36	2.65	-11.59
CC1(C)CCN(C(=O)CCCC(=O)C2CC2)S1(=O)=O	REAL250004921033	0	40	0.0	-16.81	327.18	4.81	-12.00
CC1(C)CCN(C(=O)CSC(F)F)S1(=O)=O	REAL250004921034	0	29	0.0	-13.96	266.01	2.61	-11.35
CC(C)C[C@@H]1C[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921035	0	41	0.0	-12.33	322.08	5.23	-7.10
CC1(C)CCN(C(=O)CCC2CCC(=O)N2)S1(=O)=O	REAL250004921036	0	39	0.0	-17.82	313.59	1.23	-16.59
CC1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)CC1C	REAL250004921037	0	44	0.0	-24.02	330.68	5.18	-18.84
C=C[C@@H]1OCC[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921038	0	37	0.0	-11.74	292.05	2.52	-9.22
CC(C)CCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921039	0	40	0.0	-11.37	311.87	4.59	-6.78
CCCC1CCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921040	0	44	0.0	-11.12	327.74	5.85	-5.27
CN1N=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1Cl	REAL250004921041	0	32	0.0	-15.96	275.93	1.96	-14.00
CC(C)(CCC(=O)N1CCC(C)(C)S1(=O)=O)[N+](=O)[O-]	REAL250004921042	0	39	0.0	-14.15	313.18	3.81	-10.34
CC1(C)CCN(C(=O)C2=CSC(C#N)=C2)S1(=O)=O	REAL250004921043	0	30	0.0	-13.02	269.26	3.45	-9.57
CC1(C)CCN(C(=O)C2=NSC=C2)S1(=O)=O	REAL250004921044	0	28	0.0	-16.44	247.47	2.16	-14.28
CCC1CCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921045	0	41	0.0	-11.59	307.24	4.73	-6.86
C#CCOC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921046	0	34	0.0	-31.15	287.45	3.02	-28.13
CC1(C)CCN(C(=O)C=CC2CCOC2)S1(=O)=O	REAL250004921047	0	37	0.0	-14.05	299.36	2.42	-11.63
CC1(C)CCN(C(=O)C2=NN3CCCC3=C2)S1(=O)=O	REAL250004921048	0	36	0.0	-22.14	290.90	3.19	-18.95
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C(C#N)N1	REAL250004921049	0	34	0.0	-16.38	283.44	2.65	-13.73
CC1(C)CCN(C(=O)C2=C3CCCN3N=C2)S1(=O)=O	REAL250004921050	0	36	0.0	-20.91	285.94	2.39	-18.52
CC1(C)CCN(C(=O)CSC2CC2)S1(=O)=O	REAL250004921051	0	33	0.0	-13.37	284.98	3.91	-9.46
CN1C=CC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921052	0	38	0.0	-17.70	314.08	3.24	-14.46
CC1=C(CC(=O)N2CCC(C)(C)S2(=O)=O)C=NN1C	REAL250004921053	0	38	0.0	-16.57	311.00	2.97	-13.60
CC1=CC(C#N)=CN=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921054	0	35	0.0	-16.86	304.80	3.04	-13.82
CC1(C)CCN(C(=O)[C@H]2C[C@@H]2C2CC2)S1(=O)=O	REAL250004921055	0	36	0.0	-12.58	293.52	4.76	-7.82
COC1CCCC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921056	0	42	0.0	-26.99	324.58	3.09	-23.90
CCN1N=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921057	0	34	0.0	-16.77	283.77	1.51	-15.26
CNC(=O)NCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921058	0	37	0.0	-18.91	305.46	-1.28	-20.19
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C(C)(F)F	REAL250004921059	0	34	0.0	-31.48	278.04	2.93	-28.55
CCN1N=NC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921060	0	34	0.0	-16.64	274.13	1.08	-15.56
CCN1N=C(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921061	0	37	0.0	-17.28	302.44	2.10	-15.18
CC1(C)CCN(C(=O)CCN2C=NC=CC2=O)S1(=O)=O	REAL250004921062	0	37	0.0	-20.61	309.99	3.53	-17.08
CC1(C)CCN(C(=O)C(F)=C2CCCC2)S1(=O)=O	REAL250004921063	0	36	0.0	-15.15	286.62	4.47	-10.68
CC1(C)CCN(C(=O)C2CC3CCC2CC3)S1(=O)=O	REAL250004921064	0	42	0.0	-10.64	300.25	5.28	-5.36
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CN1C(C)C	REAL250004921065	0	42	0.0	-17.51	322.87	5.43	-12.08
CC1(C)CCN(C(=O)CC2(C#N)CC2)S1(=O)=O	REAL250004921066	0	33	0.0	-17.25	277.83	3.35	-13.90
CC1=CSC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921067	0	32	0.0	-13.80	270.65	3.95	-9.85
CCCC(OC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921068	0	38	0.0	-13.17	295.89	3.40	-9.77
CN1C=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921069	0	32	0.0	-20.41	267.02	2.33	-18.08
CC1(C)CCN(C(=O)C2=NC=CC=C2Cl)S1(=O)=O	REAL250004921070	0	31	0.0	-17.12	270.36	3.86	-13.26
CC1(C)CCN(C(=O)C2=C(C3CC3)OC=N2)S1(=O)=O	REAL250004921071	0	35	0.0	-17.90	289.92	2.37	-15.53
CC1(C)CCN(C(=O)C2=C(F)C=CS2)S1(=O)=O	REAL250004921072	0	29	0.0	-15.31	254.11	3.35	-11.96
COCC(C)C(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921073	0	41	0.0	-26.66	319.48	2.42	-24.24
CCC[C@@H]1C[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921074	0	38	0.0	-12.40	304.23	4.71	-7.69
CC1(C)CCN(C(=O)C2=CN=CS2)S1(=O)=O	REAL250004921075	0	28	0.0	-13.58	244.14	1.42	-12.16
CC1(C)CCN(C(=O)C2=C3OCCCN3N=C2)S1(=O)=O	REAL250004921076	0	37	0.0	-21.30	293.81	0.99	-20.31
CC1=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=C(C)O1	REAL250004921077	0	34	0.0	-17.77	280.12	1.51	-16.26
CC1(C)CCN(C(=O)CCCC2CC2)S1(=O)=O	REAL250004921078	0	38	0.0	-11.48	304.42	4.87	-6.61
CC1(C)CCN(C(=O)CCC2=NC=CC=N2)S1(=O)=O	REAL250004921079	0	36	0.0	-16.93	301.23	2.75	-14.18
CC1(C)CCN(C(=O)C2=CC3=CN=CC=C3O2)S1(=O)=O	REAL250004921080	0	34	0.0	-17.96	287.43	3.85	-14.11
CC1(C)CCN(C(=O)CCC2=CN=CS2)S1(=O)=O	REAL250004921081	0	34	0.0	-13.55	295.97	2.77	-10.78
CC(C)N1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921082	0	37	0.0	-20.78	302.59	2.26	-18.52
CC(C)(CC(=O)N1CCC(C)(C)S1(=O)=O)C1CC1	REAL250004921083	0	41	0.0	-10.79	306.80	4.90	-5.89
CC1(C)CCN(C(=O)CN2CCCCC2=O)S1(=O)=O	REAL250004921084	0	39	0.0	-19.02	310.30	3.02	-16.00
CCC1=NC(C)=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004921085	0	37	0.0	-16.73	301.94	2.02	-14.71
CC1(C)CCN(C(=O)C2=C(C3CC3)N=CO2)S1(=O)=O	REAL250004921086	0	35	0.0	-16.91	290.04	2.18	-14.73
CC1(C)CCN(C(=O)C2(F)CCCCC2)S1(=O)=O	REAL250004921087	0	38	0.0	-13.06	288.09	4.38	-8.68
CC1(C)CCN(C(=O)C2=CC=CC(C#N)=N2)S1(=O)=O	REAL250004921088	0	32	0.0	-20.19	278.78	3.62	-16.57
CC1(C)CCN(C(=O)CC2CCCC(=O)N2)S1(=O)=O	REAL250004921089	0	39	0.0	-17.24	307.57	1.37	-15.87
CC1(C)CCN(C(=O)C2CCCSC2)S1(=O)=O	REAL250004921090	0	36	0.0	-21.98	292.64	3.77	-18.21
CC1(C)CCN(C(=O)C2=NN3CCOC3=C2)S1(=O)=O	REAL250004921091	0	34	0.0	-20.65	281.63	0.29	-20.36
C#CC1=CC=CC=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921092	0	37	0.0	-16.13	315.05	5.82	-10.31
CC(C)C1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=C1	REAL250004921093	0	40	0.0	-16.26	318.28	5.23	-11.03
CN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921094	0	31	0.0	-21.99	262.23	0.91	-21.08
C[C@H](CC1=CC=CC=C1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921095	0	41	0.0	-12.60	325.12	5.99	-6.61
CC1(C)CCN(C(=O)C2=CN(CCF)N=C2)S1(=O)=O	REAL250004921096	0	35	0.0	-14.20	290.35	2.63	-11.57
CN1C=NC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921097	0	32	0.0	-19.71	257.41	3.01	-16.70
CC1=CC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004921098	0	37	0.0	-14.79	306.33	3.57	-11.22
COC1=CC=CN=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921099	0	38	0.0	-18.67	313.27	2.26	-16.41
CC1(C)CCN(C(=O)C2(F)CCOC2)S1(=O)=O	REAL250004921100	0	33	0.0	-13.17	260.01	1.33	-11.84
CC1(C)CCN(C(=O)C2(CCF)CC2)S1(=O)=O	REAL250004921101	0	35	0.0	-11.58	279.59	4.01	-7.57
CCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CN1C	REAL250004921102	0	39	0.0	-18.31	304.21	4.75	-13.56
CC1(C)CCN(C(=O)CN2C=C(Cl)C=N2)S1(=O)=O	REAL250004921103	0	32	0.0	-15.42	287.21	2.65	-12.77
CC1(CC(=O)N2CCC(C)(C)S2(=O)=O)CCCC1	REAL250004921104	0	41	0.0	-10.99	307.65	4.83	-6.16
CC1(C)CCN(C(=O)COCC2=CC=NC=C2)S1(=O)=O	REAL250004921105	0	38	0.0	-16.55	319.23	3.41	-13.14
CC1(C)CCN(C(=O)CCCCCC#N)S1(=O)=O	REAL250004921106	0	38	0.0	-17.10	315.15	4.60	-12.50
CC1(C)CCN(C(=O)CC2(C(F)(F)F)CC2)S1(=O)=O	REAL250004921107	0	35	0.0	-12.83	295.26	4.05	-8.78
CCOC1CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921108	0	39	0.0	-12.86	309.15	2.99	-9.87
CC1(C)CCN(C(=O)COCC2=CC=CN=C2)S1(=O)=O	REAL250004921109	0	38	0.0	-16.89	319.19	3.38	-13.51
CN1C=C([C@@H]2C[C@H]2C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004921110	0	39	0.0	-16.92	321.79	3.89	-13.03
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CN=C2)S1(=O)=O	REAL250004921111	0	38	0.0	-15.08	312.66	4.26	-10.82
CC1(C)CCN(C(=O)CC2CCC(=O)NC2)S1(=O)=O	REAL250004921112	0	39	0.0	-15.58	306.76	1.03	-14.55
CC1(C)CCN(C(=O)COCC2CCCC2)S1(=O)=O	REAL250004921113	0	42	0.0	-13.80	329.81	4.86	-8.94
CC1(C)CCN(C(=O)CC2CC3CCC2O3)S1(=O)=O	REAL250004921114	0	40	0.0	-13.17	308.01	2.92	-10.25
CC1(C)CCN(C(=O)C2=CCC(C)(C)CC2)S1(=O)=O	REAL250004921115	0	42	0.0	-12.44	320.77	5.07	-7.37
CC1CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921116	0	39	0.0	-12.73	305.29	4.75	-7.98
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921117	0	33	0.0	-21.07	274.59	2.40	-18.67
CC1(C)CCN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)S1(=O)=O	REAL250004921118	0	37	0.0	-13.08	281.55	2.29	-10.79
CC(CC1=CN(C)N=C1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921119	0	41	0.0	-16.17	330.06	3.72	-12.45
CC(C)CCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921120	0	43	0.0	-11.27	333.37	5.37	-5.90
CC1(C)CCN(C(=O)C2C[C@H]3CC(=O)[C@@H]2C3)S1(=O)=O	REAL250004921121	0	38	0.0	-16.25	287.34	5.28	-10.97
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CCC1	REAL250004921122	0	38	0.0	-24.49	293.93	4.06	-20.43
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NC=C1C#N	REAL250004921123	0	35	0.0	-14.64	298.07	4.28	-10.36
CCC(CC(F)F)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921124	0	37	0.0	-11.29	295.39	3.88	-7.41
CCC(C)(C)OCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921125	0	41	0.0	-14.19	315.50	3.92	-10.27
CC(C)(C)C1CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921126	0	44	0.0	-11.45	326.78	5.28	-6.17
CC1=CN(C)N=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921127	0	35	0.0	-20.35	285.40	3.01	-17.34
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)C1=CN(C)N=C1	REAL250004921128	0	41	0.0	-15.61	330.23	3.85	-11.76
CC1(C)CCN(C(=O)[C@H]2C[C@@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004921129	0	39	0.0	-13.77	317.76	6.02	-7.75
CC1(C)CCN(C(=O)C2=CN=CC(Cl)=C2)S1(=O)=O	REAL250004921130	0	31	0.0	-13.46	269.65	2.50	-10.96
CC1(C)CCN(C(=O)C2=NN3CCCCC3=C2)S1(=O)=O	REAL250004921131	0	39	0.0	-20.10	308.75	3.96	-16.14
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)N(C)N=C1	REAL250004921132	0	35	0.0	-16.10	290.74	2.29	-13.81
COCC(C)(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921133	0	41	0.0	-11.69	314.60	2.86	-8.83
CC1(C)CCN(C(=O)C2CCC(F)CC2)S1(=O)=O	REAL250004921134	0	38	0.0	-11.88	296.76	4.31	-7.57
CCC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921135	0	37	0.0	-16.23	294.04	4.88	-11.35
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=C1C	REAL250004921136	0	37	0.0	-17.51	296.57	4.48	-13.03
CC1(C)CCN(C(=O)CC2CC(F)(F)C2)S1(=O)=O	REAL250004921137	0	35	0.0	-12.38	290.97	3.98	-8.40
CC(OC1=CC=CC=N1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921138	0	38	0.0	-28.08	312.92	2.64	-25.44
COC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=NN1C	REAL250004921139	0	36	0.0	-18.49	294.61	0.82	-17.67
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])S1(=O)=O	REAL250004921140	0	31	0.0	-14.44	268.88	2.85	-11.59
CC1(C)CCN(C(=O)C2CC3C=CC2C3)S1(=O)=O	REAL250004921141	0	37	0.0	-11.36	281.58	4.65	-6.71
COC(CC(C)C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921142	0	41	0.0	-12.57	311.30	4.17	-8.40
CC1(C)CCN(C(=O)C2SCCCS2)S1(=O)=O	REAL250004921143	0	34	0.0	-15.47	288.79	4.01	-11.46
CC1(C)CCN(C(=O)C2CCC3CC3C2)S1(=O)=O	REAL250004921144	0	39	0.0	-23.88	299.93	4.66	-19.22
CC1=C(F)C=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921145	0	35	0.0	-13.70	286.63	4.59	-9.11
CC1(C)CCN(C(=O)C2=CC=C3NC=NC3=C2)S1(=O)=O	REAL250004921146	0	35	0.0	-24.29	283.79	3.40	-20.89
CN1CC(C(=O)N2CCC(C)(C)S2(=O)=O)CCC1=O	REAL250004921147	0	39	0.0	-26.92	308.71	2.10	-24.82
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)N1C=CC=N1	REAL250004921148	0	38	0.0	-15.44	306.76	3.16	-12.28
CC1(C)CCN(C(=O)C(F)=C2CCC2)S1(=O)=O	REAL250004921149	0	33	0.0	-16.20	270.67	3.87	-12.33
CC1CCCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921150	0	41	0.0	-23.76	299.72	4.35	-19.41
C=CCCN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921151	0	38	0.0	-20.62	318.11	3.09	-17.53
CC1(C)CCN(C(=O)C2CCCC(F)C2)S1(=O)=O	REAL250004921152	0	38	0.0	-21.91	297.42	4.11	-17.80
COCC1=NOC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921153	0	35	0.0	-14.57	288.48	1.10	-13.47
CC1=C(C)CC(C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921154	0	42	0.0	-23.09	321.91	5.17	-17.92
CC1(C)CCN(C(=O)C2CC3(CCC3)C2)S1(=O)=O	REAL250004921155	0	39	0.0	-11.30	302.24	4.92	-6.38
COC1=CC=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921156	0	35	0.0	-16.93	287.54	2.67	-14.26
CCN1C=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921157	0	35	0.0	-20.40	288.33	3.19	-17.21
CC1(C)CCN(C(=O)C=CC2CCCC2)S1(=O)=O	REAL250004921158	0	39	0.0	-12.99	308.58	5.00	-7.99
CC1(C)CCN(C(=O)C2CCC(=O)C2)S1(=O)=O	REAL250004921159	0	34	0.0	-13.52	269.26	2.86	-10.66
CC1(C)CCN(C(=O)C2=CN3CCCCC3=C2)S1(=O)=O	REAL250004921160	0	40	0.0	-18.51	308.60	5.21	-13.30
COCC1(CC(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921161	0	39	0.0	-13.15	313.39	2.82	-10.33
CC1(CC(=O)N2CCC(C)(C)S2(=O)=O)CC1(F)Cl	REAL250004921162	0	35	0.0	-11.42	300.62	4.33	-7.09
CC(C)CN1N=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921163	0	41	0.0	-14.74	312.95	3.84	-10.90
CC1=NC=CC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921164	0	39	0.0	-16.00	322.29	3.53	-12.47
CC1(C)CCN(C(=O)C2=NN3CCOCC3=C2)S1(=O)=O	REAL250004921165	0	37	0.0	-20.27	299.66	1.56	-18.71
CN1C=CC(CC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921166	0	35	0.0	-18.86	291.92	2.50	-16.36
C=CCN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921167	0	35	0.0	-21.38	296.57	2.30	-19.08
CC1(C)CCN(C(=O)C2=CN(C3CCC3)N=N2)S1(=O)=O	REAL250004921168	0	38	0.0	-20.49	307.67	2.87	-17.62
CC(C)(C)C[C@@H]1C[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921169	0	44	0.0	-12.24	339.85	5.63	-6.61
CC1=NN(C(C)C)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921170	0	41	0.0	-15.96	320.51	3.61	-12.35
CC1(C)CCN(C(=O)C2=CC=CC(C3CC3)=C2)S1(=O)=O	REAL250004921171	0	39	0.0	-16.33	307.21	5.92	-10.41
COC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004921172	0	33	0.0	-15.60	278.58	3.23	-12.37
CN(C)C1=CN=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004921173	0	38	0.0	-17.11	307.46	3.10	-14.01
CC1(C)CCN(C(=O)CCCCC#N)S1(=O)=O	REAL250004921174	0	35	0.0	-16.22	293.66	3.82	-12.40
CC(=CC1=CC=NC=C1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921175	0	38	0.0	-13.79	297.86	3.94	-9.85
CC(=CC1=CC=CC=N1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921176	0	38	0.0	-16.47	314.26	4.92	-11.55
CC(=CC1=CC=CN=C1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921177	0	38	0.0	-14.75	312.77	3.92	-10.83
CC(=CC1=CC=CO1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921178	0	36	0.0	-15.41	299.66	4.02	-11.39
C[C@H]1CC[C@H](C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921179	0	41	0.0	-11.69	311.15	4.85	-6.84
CC(C)C1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CN1	REAL250004921180	0	39	0.0	-17.37	303.81	3.71	-13.66
CC1(C)CCN(C(=O)C=CC2CCCCCC2)S1(=O)=O	REAL250004921181	0	45	0.0	-12.72	338.74	6.04	-6.68
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2CCC2)S1(=O)=O	REAL250004921182	0	39	0.0	-12.45	310.60	5.25	-7.20
CC1(C)CCN(C(=O)[C@@H]2C[C@@H]3C=C[C@H]2CC3)S1(=O)=O	REAL250004921183	0	40	0.0	-10.91	295.34	5.18	-5.73
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)N1C=CN=C1	REAL250004921184	0	38	0.0	-14.56	307.45	4.68	-9.88
CCN1C=CC(CC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921185	0	38	0.0	-18.61	313.45	3.34	-15.27
CC1(C)CCN(C(=O)[C@]23C[C@H]2COC3)S1(=O)=O	REAL250004921186	0	34	0.0	-12.47	271.73	1.83	-10.64
CC1(C)CCN(C(=O)C2CC2C2CCCC2)S1(=O)=O	REAL250004921187	0	42	0.0	-12.42	320.28	5.59	-6.83
CSCC1(CC(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921188	0	39	0.0	-12.89	322.75	4.88	-8.01
CC1(C)CCN(C(=O)CC2(C#N)CCCCC2)S1(=O)=O	REAL250004921189	0	42	0.0	-15.92	322.65	4.71	-11.21
CC(=CC(=O)N1CCC(C)(C)S1(=O)=O)C(C)(C)C	REAL250004921190	0	41	0.0	-13.26	313.65	4.71	-8.55
CN1C=C(C=CC(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921191	0	35	0.0	-24.98	300.34	1.78	-23.20
CC1(C)CCN(C(=O)CN2C=C(C3CC3)C=N2)S1(=O)=O	REAL250004921192	0	39	0.0	-16.53	321.44	4.26	-12.27
CC1(C)CCN(C(=O)C2CC3(CC3(F)F)C2)S1(=O)=O	REAL250004921193	0	36	0.0	-12.86	299.75	4.66	-8.20
CC1(C)CCN(C(=O)C2CC3CC3C2)S1(=O)=O	REAL250004921194	0	36	0.0	-12.05	281.68	4.23	-7.82
CC(=CC(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CO1	REAL250004921195	0	36	0.0	-15.90	298.99	4.09	-11.81
CC1(C)CCN(C(=O)C2=CC=NN2C(F)F)S1(=O)=O	REAL250004921196	0	32	0.0	-16.85	269.06	1.85	-15.00
CC1=NN(C(C)CC(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004921197	0	41	0.0	-15.91	328.70	3.76	-12.15
CC1(C)CCN(C(=O)C2CCCC3CC32)S1(=O)=O	REAL250004921198	0	39	0.0	-24.13	298.59	4.66	-19.47
CC1(C)CCN(C(=O)CCCC2=CC=CN=C2)S1(=O)=O	REAL250004921199	0	40	0.0	-14.56	327.61	4.54	-10.02
CC1(C)CCN(C(=O)C2=CC=C(CF)C=C2)S1(=O)=O	REAL250004921200	0	35	0.0	-16.34	285.33	4.67	-11.67
COC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CCOC1	REAL250004921201	0	40	0.0	-11.46	300.26	2.95	-8.51
CC1(C)CCN(C(=O)CCC2CC2(F)F)S1(=O)=O	REAL250004921202	0	35	0.0	-13.72	295.02	4.23	-9.49
COCCCOCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921203	0	42	0.0	-13.95	340.50	1.67	-12.28
COCC1=CN=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921204	0	38	0.0	-18.07	308.08	1.65	-16.42
CC1=C(CC(=O)N2CCC(C)(C)S2(=O)=O)OC=C1	REAL250004921205	0	35	0.0	-15.08	291.22	3.52	-11.56
CC1(C)CCN(C(=O)C2=CN=C3CCCN23)S1(=O)=O	REAL250004921206	0	36	0.0	-22.49	285.74	3.35	-19.14
CC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(N)=N1	REAL250004921207	0	35	0.0	-15.95	287.59	0.80	-15.15
CC1(C)CCN(C(=O)C2=C3CCCCN3C=C2)S1(=O)=O	REAL250004921208	0	40	0.0	-18.45	306.03	5.23	-13.22
CC1(C)CCN(C(=O)C2=CC=C(C3CC3)C=C2)S1(=O)=O	REAL250004921209	0	39	0.0	-15.35	306.54	5.96	-9.39
COC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CCCC1	REAL250004921210	0	42	0.0	-26.97	323.35	4.35	-22.62
CC(CC1=CC=CO1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921211	0	38	0.0	-23.56	311.02	4.02	-19.54
CC1(C)CCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921212	0	38	0.0	-12.19	290.94	3.96	-8.23
CC1(C)CCN(C(=O)C2CC3(C2)CCCCC3)S1(=O)=O	REAL250004921213	0	45	0.0	-11.20	333.85	5.97	-5.23
CC[C@@H]1CCO[C@@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921214	0	39	0.0	-14.36	296.10	3.83	-10.53
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)C1CCCO1	REAL250004921215	0	42	0.0	-13.22	319.92	3.39	-9.83
CC1(C)CCN(C(=O)C2=CN(C3CC3)N=N2)S1(=O)=O	REAL250004921216	0	35	0.0	-21.33	292.02	2.42	-18.91
CC1(C)CCN(C(=O)COCC(F)F)S1(=O)=O	REAL250004921217	0	32	0.0	-18.41	277.39	2.44	-15.97
CC(C)(C)O[C@@H]1C[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921218	0	42	0.0	-13.79	331.25	3.54	-10.25
CC1(C)CCN(C(=O)C2=NC=CC=C2F)S1(=O)=O	REAL250004921219	0	31	0.0	-18.92	262.37	3.44	-15.48
CC1=COC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921220	0	32	0.0	-15.75	259.87	2.64	-13.11
COCC(OC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921221	0	36	0.0	-14.41	287.17	1.34	-13.07
CC1(C)CCN(C(=O)C2=CN=C3COCCN23)S1(=O)=O	REAL250004921222	0	37	0.0	-19.64	291.60	1.52	-18.12
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CO1	REAL250004921223	0	38	0.0	-13.42	308.64	4.22	-9.20
CC1(C)CCN(C(=O)C2C3CCCCCCC32)S1(=O)=O	REAL250004921224	0	45	0.0	-11.14	323.00	5.75	-5.39
CC1(C)CCN(C(=O)C2=CC3=NN=NN3C=C2)S1(=O)=O	REAL250004921225	0	33	0.0	-18.78	286.32	2.00	-16.78
CC1(C)CCN(C(=O)C2CCC(C3CC3)CC2)S1(=O)=O	REAL250004921226	0	45	0.0	-11.39	339.50	6.38	-5.01
CCCC(OCC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921227	0	41	0.0	-13.19	317.72	4.28	-8.91
COC1CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921228	0	36	0.0	-13.10	287.22	2.05	-11.05
CCOC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CC1	REAL250004921229	0	39	0.0	-13.51	303.68	4.42	-9.09
CC1(C)CCN(C(=O)C=CC2=CC=CS2)S1(=O)=O	REAL250004921230	0	33	0.0	-15.32	289.66	4.31	-11.01
CC(C)C1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921231	0	41	0.0	-15.96	318.20	5.73	-10.23
CC1(C)CCN(C(=O)C2=CN(C3CC3)N=C2)S1(=O)=O	REAL250004921232	0	36	0.0	-18.46	291.82	3.11	-15.35
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=NC=C1	REAL250004921233	0	40	0.0	-13.27	319.97	4.23	-9.04
CC1(C)CCN(C(=O)CC2=CSC=N2)S1(=O)=O	REAL250004921234	0	31	0.0	-15.67	273.41	1.92	-13.75
CC1(C)CCN(C(=O)[C@@H]2COC(=O)N2)S1(=O)=O	REAL250004921235	0	31	0.0	-15.74	259.22	-1.63	-17.37
CC1(C)CCN(C(=O)C2CCCC3(CC3)C2)S1(=O)=O	REAL250004921236	0	42	0.0	-23.93	323.68	5.35	-18.58
CCCN1N=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921237	0	38	0.0	-14.92	300.52	3.32	-11.60
CC1=CN=CN1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921238	0	35	0.0	-15.90	290.75	4.24	-11.66
CC1=C[NH+]=CN1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921238	1	36	1.0	-34.71	294.17	4.75	-29.96
COC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C	REAL250004921239	0	39	0.0	-16.00	310.32	3.88	-12.12
CCC1=CNC(=O)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921240	0	38	0.0	-25.66	316.55	2.21	-23.45
CN1N=CC(Cl)=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921241	0	32	0.0	-15.46	286.29	2.13	-13.33
CC1=CC(CC(=O)N2CCC(C)(C)S2(=O)=O)=CC(C)=C1	REAL250004921242	0	41	0.0	-13.65	332.74	6.07	-7.58
CCCCC(C(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004921243	0	46	0.0	-11.28	341.23	5.75	-5.53
COC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CCC1	REAL250004921244	0	39	0.0	-11.89	297.30	4.36	-7.53
CC1(C)CCN(C(=O)[C@H]2[C@@H]3COC[C@@H]32)S1(=O)=O	REAL250004921245	0	34	0.0	-14.36	276.01	1.88	-12.48
CC1(C)CCN(C(=O)[C@H]2C[C@H]3C[C@H]3C2)S1(=O)=O	REAL250004921246	0	36	0.0	-11.30	276.73	4.51	-6.79
CC1(C)CCN(C(=O)C2CCC3(CC3)CC2)S1(=O)=O	REAL250004921247	0	42	0.0	-11.51	320.53	5.61	-5.90
CN1C=C(Cl)C(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921248	0	32	0.0	-19.82	282.10	2.90	-16.92
CC1(C)CCN(C(=O)C2=C(Cl)SC=C2)S1(=O)=O	REAL250004921249	0	29	0.0	-14.04	269.80	3.49	-10.55
CC(=CC(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CS1	REAL250004921250	0	36	0.0	-13.88	308.05	5.08	-8.80
CC1(C)CCN(C(=O)C2CC3(CC3)C2)S1(=O)=O	REAL250004921251	0	36	0.0	-11.38	285.58	4.49	-6.89
CN1C=C(CCC(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921252	0	37	0.0	-20.56	308.12	2.02	-18.54
CC1=CC=NN1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921253	0	35	0.0	-16.81	291.90	2.62	-14.19
CC1(C)CCN(C(=O)CC2=CC(C3CC3)=NO2)S1(=O)=O	REAL250004921254	0	38	0.0	-15.32	317.00	4.42	-10.90
CC1(C)CCN(C(=O)C2=CSC=C2Cl)S1(=O)=O	REAL250004921255	0	29	0.0	-14.01	270.02	3.47	-10.54
CCC(CC(=O)N1CCC(C)(C)S1(=O)=O)C(C)(C)C	REAL250004921256	0	46	0.0	-10.79	331.41	5.15	-5.64
CCC1=CC=C(F)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921257	0	38	0.0	-15.30	306.26	5.30	-10.00
CC1(C)CCN(C(=O)C2=CC=C(C(F)F)O2)S1(=O)=O	REAL250004921258	0	32	0.0	-17.59	280.23	4.27	-13.32
CC1(C)CCN(C(=O)C2=C(C(F)F)N=CO2)S1(=O)=O	REAL250004921259	0	31	0.0	-18.29	270.02	0.77	-17.52
CC1(C)CCN(C(=O)C2=CC=NC3=CC=NN32)S1(=O)=O	REAL250004921260	0	34	0.0	-21.43	291.77	2.64	-18.79
CC1(C)CCN(C(=O)C2=CN3CCOCC3=N2)S1(=O)=O	REAL250004921261	0	37	0.0	-20.93	299.37	2.72	-18.21
CC1=NOC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921262	0	31	0.0	-12.99	255.04	2.05	-10.94
CCC1=NOC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921263	0	34	0.0	-12.94	276.31	2.79	-10.15
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CO2)S1(=O)=O	REAL250004921264	0	36	0.0	-14.74	301.83	4.32	-10.42
CC1(C)CCN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)S1(=O)=O	REAL250004921265	0	37	0.0	-23.73	296.70	0.19	-23.54
CCC(NC(C)=O)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921266	0	38	0.0	-22.05	299.95	0.55	-21.50
CC1(C)CCN(C(=O)[C@H]2CCC(=O)O2)S1(=O)=O	REAL250004921267	0	32	0.0	-15.92	261.11	3.20	-12.72
CN1C(=O)OCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921268	0	34	0.0	-15.51	273.58	1.17	-14.34
CC1(C)CCN(C(=O)C2=NC=C3C=CC=CN32)S1(=O)=O	REAL250004921269	0	35	0.0	-23.07	288.57	5.45	-17.62
CC1=CC(C)=C(C(=O)N2CCC(C)(C)S2(=O)=O)S1	REAL250004921270	0	35	0.0	-14.38	287.80	4.77	-9.61
CC1OC(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)C1C	REAL250004921271	0	42	0.0	-12.33	312.79	2.98	-9.35
CSC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CO1	REAL250004921272	0	33	0.0	-16.53	284.88	3.18	-13.35
CC1(C)CCN(C(=O)C2=COC(C(F)F)=C2)S1(=O)=O	REAL250004921273	0	32	0.0	-16.28	275.09	3.00	-13.28
CC1(C)CCN(C(=O)C2CC(C3CC3)C2)S1(=O)=O	REAL250004921274	0	39	0.0	-11.56	305.50	5.25	-6.31
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2=CSC=C2)S1(=O)=O	REAL250004921275	0	36	0.0	-13.21	308.09	5.04	-8.17
CC1C(C(=O)N2CCC(C)(C)S2(=O)=O)C1C1CC1	REAL250004921276	0	39	0.0	-12.56	312.29	5.33	-7.23
CC1(C)CCN(C(=O)C2CCCC23CC3)S1(=O)=O	REAL250004921277	0	39	0.0	-12.55	302.87	4.73	-7.82
COC1=CN=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C	REAL250004921278	0	38	0.0	-16.54	305.75	2.02	-14.52
CC1(C)CCN(C(=O)C2=CC=CN=N2)S1(=O)=O	REAL250004921279	0	30	0.0	-21.06	252.98	1.77	-19.29
CC1CC(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)O1	REAL250004921280	0	39	0.0	-11.75	299.63	2.45	-9.30
CC1(C)CCN(C(=O)C2CC3CC2C2CC23)S1(=O)=O	REAL250004921281	0	40	0.0	-10.98	286.76	5.01	-5.97
CCN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)=N1	REAL250004921282	0	38	0.0	-15.70	302.14	3.06	-12.64
CC1(C)CCN(C(=O)CC2=CC=C(C#N)N=C2)S1(=O)=O	REAL250004921283	0	35	0.0	-15.44	305.70	3.26	-12.18
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C(C)C(C)(C)C	REAL250004921284	0	46	0.0	-10.84	322.56	4.88	-5.96
CC1=NN(CC(C)C(=O)N2CCC(C)(C)S2(=O)=O)C=C1	REAL250004921285	0	41	0.0	-22.63	330.50	3.74	-18.89
CC1=CN=C(F)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921286	0	34	0.0	-17.26	286.10	2.77	-14.49
CC1=CC(F)=NC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921287	0	34	0.0	-15.34	283.64	2.62	-12.72
CC1(C)CCN(C(=O)C2=COC(C#N)=C2)S1(=O)=O	REAL250004921288	0	30	0.0	-14.71	261.31	2.45	-12.26
CC1(C)CCN(C(=O)C2=CN(C(F)F)N=C2)S1(=O)=O	REAL250004921289	0	32	0.0	-15.75	275.45	1.80	-13.95
CCOCCCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921290	0	44	0.0	-12.84	349.83	4.12	-8.72
CC1(C)CCN(C(=O)C2=NC=C3CCCCN32)S1(=O)=O	REAL250004921291	0	39	0.0	-19.98	305.38	4.98	-15.00
CC1=CON=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921292	0	31	0.0	-19.44	259.03	2.49	-16.95
CC1(C)CCN(C(=O)C2=CN3C=CN=C3N=C2)S1(=O)=O	REAL250004921293	0	34	0.0	-20.03	290.99	5.03	-15.00
CC1CC1C1CC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921294	0	39	0.0	-12.39	309.50	5.19	-7.20
CCN1N=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C	REAL250004921295	0	38	0.0	-19.02	299.46	2.98	-16.04
CC1(C)CCN(C(=O)C2=CN(CC3CC3)N=C2)S1(=O)=O	REAL250004921296	0	39	0.0	-15.16	315.07	4.03	-11.13
CC1(C)CCN(C(=O)C2=CN=C3C=CNC3=C2)S1(=O)=O	REAL250004921297	0	35	0.0	-19.71	283.90	1.92	-17.79
CCC1=CC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)N=C1	REAL250004921298	0	40	0.0	-16.07	326.26	4.53	-11.54
CC1(C)CCN(C(=O)[C@@H]2OC[C@@H]3CCC[C@@H]32)S1(=O)=O	REAL250004921299	0	40	0.0	-13.92	296.05	4.03	-9.89
CN1N=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921300	0	30	0.0	-20.64	256.74	0.23	-20.41
CC1(C)CCN(C(=O)C2=CN=C(C3CC3)O2)S1(=O)=O	REAL250004921301	0	35	0.0	-16.78	293.80	2.33	-14.45
CC1=NC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004921302	0	34	0.0	-16.33	287.30	0.35	-15.98
CN1CCC(CC(=O)N2CCC(C)(C)S2(=O)=O)C1=O	REAL250004921303	0	39	0.0	-20.25	309.97	3.72	-16.53
CC1(C)CCN(C(=O)CC2=CC=C(F)C=N2)S1(=O)=O	REAL250004921304	0	34	0.0	-14.97	289.76	3.16	-11.81
CC1=COC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921305	0	32	0.0	-16.46	267.52	3.87	-12.59
CC1(C)CCN(C(=O)C=CC2=CC=CC=C2F)S1(=O)=O	REAL250004921306	0	36	0.0	-15.39	305.10	5.28	-10.11
CC1(C)CCN(C(=O)C=CC2=CC=C(F)C=C2)S1(=O)=O	REAL250004921307	0	36	0.0	-14.00	305.99	5.31	-8.69
CC1(C)CCN(C(=O)C2=CC=CN3N=CC=C23)S1(=O)=O	REAL250004921308	0	35	0.0	-19.40	296.57	3.71	-15.69
CC1(C)CCN(C(=O)CC2CCNC2=O)S1(=O)=O	REAL250004921309	0	36	0.0	-19.74	288.84	1.36	-18.38
CN1C(=O)NCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921310	0	35	0.0	-16.61	284.83	-0.50	-17.11
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)NC=N1	REAL250004921311	0	32	0.0	-15.43	258.44	2.79	-12.64
CN1C=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC1=O	REAL250004921312	0	34	0.0	-19.59	283.16	3.67	-15.92
CC1CN(C)CC(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004921313	0	41	0.0	-15.03	314.79	1.30	-13.73
CCCC(CC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921314	0	40	0.0	-11.47	306.77	4.42	-7.05
CC1(C)CCN(C(=O)C2C3(CC3)C23CC3)S1(=O)=O	REAL250004921315	0	37	0.0	-14.02	305.35	5.44	-8.58
CC(C)(CC(=O)N1CCC(C)(C)S1(=O)=O)CC(F)F	REAL250004921316	0	40	0.0	-12.13	307.56	4.37	-7.76
CC1(C)CCN(C(=O)C2CCC=CCC2)S1(=O)=O	REAL250004921317	0	39	0.0	-11.47	295.69	4.67	-6.80
CCN1C=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C	REAL250004921318	0	39	0.0	-17.99	303.58	4.89	-13.10
COC(=O)[C@@H]1CC[C@@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921319	0	38	0.0	-16.53	305.43	3.99	-12.54
CC1(C)CCN(C(=O)C=CC2=CSC=C2)S1(=O)=O	REAL250004921320	0	33	0.0	-14.44	289.60	4.20	-10.24
CC1(C)CCN(C(=O)C[C@@H]2C[C@H]2C2CC2)S1(=O)=O	REAL250004921321	0	39	0.0	-11.70	314.46	5.53	-6.17
C=CC(C)(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921322	0	38	0.0	-10.88	291.66	4.04	-6.84
CC(C)(C)C12CC(C(=O)N3CCC(C)(C)S3(=O)=O)(C1)C2	REAL250004921323	0	45	0.0	-11.89	340.99	6.28	-5.61
CC1COC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921324	0	36	0.0	-13.77	279.57	3.05	-10.72
CC(C)CN1C=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921325	0	41	0.0	-19.29	329.30	4.74	-14.55
CC1(C)COC(CC(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921326	0	42	0.0	-13.77	326.34	3.54	-10.23
CN1C(=O)CCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921327	0	39	0.0	-15.52	297.26	2.42	-13.10
C=C1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921328	0	39	0.0	-11.74	303.13	4.68	-7.06
CC1(C)CCN(C(=O)C2CCC=CCCC2)S1(=O)=O	REAL250004921329	0	42	0.0	-11.75	308.59	5.09	-6.66
CN1N=C2CCCC2=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921330	0	39	0.0	-18.02	315.42	3.52	-14.50
CC1(C)CCN(C(=O)C2=CC=NN2C2CC2)S1(=O)=O	REAL250004921331	0	36	0.0	-15.82	289.27	3.32	-12.50
CC1=CN=C(F)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921332	0	34	0.0	-15.78	283.65	2.69	-13.09
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CCCO1	REAL250004921333	0	39	0.0	-15.19	302.51	2.47	-12.72
CC1(C)CCN(C(=O)COCC2=CC=CC=N2)S1(=O)=O	REAL250004921334	0	38	0.0	-15.78	317.11	3.47	-12.31
COC(=O)[C@@H]1C[C@@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921335	0	35	0.0	-16.30	292.61	3.65	-12.65
CC1(C)CCN(C(=O)[C@H]2CC[C@@H](C(N)=O)C2)S1(=O)=O	REAL250004921336	0	39	0.0	-19.54	308.53	0.26	-19.28
C[C@@H]1CC=CC[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921337	0	39	0.0	-11.95	299.63	4.64	-7.31
C#CCSCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921338	0	31	0.0	-14.63	280.10	3.63	-11.00
CC(=O)C1=CN=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921339	0	36	0.0	-21.39	294.39	2.43	-18.96
CC1(C)CCN(C(=O)C2=NC=CC=N2)S1(=O)=O	REAL250004921340	0	30	0.0	-20.24	253.50	2.58	-17.66
CC1(C)CCN(C(=O)C2C3CCC(=O)C32)S1(=O)=O	REAL250004921341	0	35	0.0	-14.49	273.20	3.34	-11.15
COC1=NN(C)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921342	0	36	0.0	-18.54	294.28	-0.14	-18.68
CCOC1C(C)C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921343	0	39	0.0	-15.07	316.54	3.12	-11.95
CN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)N(C)C1=O	REAL250004921344	0	36	0.0	-16.85	289.32	2.58	-14.27
CC1(C)CCN(C(=O)CC2=CON=C2)S1(=O)=O	REAL250004921345	0	31	0.0	-14.55	264.87	2.14	-12.41
CC1(C)CCN(C(=O)CCN2C=NN=N2)S1(=O)=O	REAL250004921346	0	33	0.0	-19.66	280.80	1.89	-17.77
CN1C=NC(C=CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921347	0	36	0.0	-23.51	304.00	4.68	-18.83
CC1(C)CCN(C(=O)CC2CC=CCC2)S1(=O)=O	REAL250004921348	0	39	0.0	-11.47	301.85	4.93	-6.54
CC1(C)CCN(C(=O)CC2CCCC2(F)F)S1(=O)=O	REAL250004921349	0	38	0.0	-13.12	304.08	4.46	-8.66
CC1(C)CCN(C(=O)C2CC[C@@H]3C[C@@H]3CC2)S1(=O)=O	REAL250004921350	0	42	0.0	-11.28	303.92	5.16	-6.12
CC1=CC=C(C#N)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921351	0	36	0.0	-16.55	302.89	4.89	-11.66
CC1=CC(CC(=O)N2CCC(C)(C)S2(=O)=O)=NO1	REAL250004921352	0	34	0.0	-17.45	286.08	2.93	-14.52
CC1=NOC(CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921353	0	34	0.0	-15.36	286.85	2.93	-12.43
C=CC(CC)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921354	0	38	0.0	-11.10	301.35	4.35	-6.75
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921355	0	39	0.0	-15.56	320.87	3.74	-11.82
CC1(C)CCN(C(=O)C2=CC3=CC=CN3C=N2)S1(=O)=O	REAL250004921356	0	35	0.0	-18.23	289.79	6.63	-11.60
C=CC1(CC(=O)N2CCC(C)(C)S2(=O)=O)CCCCC1	REAL250004921357	0	45	0.0	-11.10	326.26	5.48	-5.62
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921358	0	38	0.0	-15.96	317.79	4.10	-11.86
CC(C)N1C=CC(CC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921359	0	41	0.0	-18.22	332.12	3.86	-14.36
CC1(C)CCN(C(=O)C2=CN(C3CCC3)N=C2)S1(=O)=O	REAL250004921360	0	39	0.0	-17.79	307.44	3.58	-14.21
CC1(C)CCN(C(=O)C2=CC3=NC=CC=C3O2)S1(=O)=O	REAL250004921361	0	34	0.0	-19.86	287.45	3.75	-16.11
CC1(C)CCN(C(=O)C2=CC=NN2C2CCC2)S1(=O)=O	REAL250004921362	0	39	0.0	-15.52	303.28	3.97	-11.55
CC1(C)CCN(C(=O)C2=CC=CC3=C2OCC3)S1(=O)=O	REAL250004921363	0	37	0.0	-19.21	299.84	3.83	-15.38
CC1=CC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=NO1	REAL250004921364	0	37	0.0	-16.35	308.19	3.65	-12.70
CC(C)[N@@H+]1CCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921365	0	44	1.0	-30.35	317.04	4.67	-25.68
CC(C)[N@H+]1CCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921365	1	44	1.0	-30.50	314.51	4.66	-25.84
CC(C)N1CCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921365	1	43	0.0	-12.09	315.93	2.71	-9.38
CC1(C)CCN(C(=O)C=CC2=CN=CC(F)=C2)S1(=O)=O	REAL250004921366	0	35	0.0	-13.98	300.98	3.53	-10.45
CC[C@@H]1OCC[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921367	0	39	0.0	-12.19	305.05	2.60	-9.59
CC1=CC=CC=C1C(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921368	0	41	0.0	-25.97	320.39	5.44	-20.53
COC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NC=N1	REAL250004921369	0	34	0.0	-14.24	285.30	1.60	-12.64
COC1=NC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921370	0	34	0.0	-19.78	285.11	0.42	-19.36
CC1(C)CCN(C(=O)[C@@H]2CSCC(=O)N2)S1(=O)=O	REAL250004921371	0	34	0.0	-14.01	282.02	0.52	-13.49
CC(C)(CC(=O)N1CCC(C)(C)S1(=O)=O)C(F)F	REAL250004921372	0	37	0.0	-11.79	292.98	3.82	-7.97
CN1C(=O)CC[C@@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921373	0	36	0.0	-15.69	289.55	2.17	-13.52
CC1(C)CCN(C(=O)C2=CC=C(F)O2)S1(=O)=O	REAL250004921374	0	29	0.0	-16.02	252.10	3.29	-12.73
CC1(C)CCN(C(=O)C2CCCCC2F)S1(=O)=O	REAL250004921375	0	38	0.0	-29.17	296.62	4.04	-25.13
CC1=CN=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)=C1	REAL250004921376	0	37	0.0	-18.78	305.26	3.43	-15.35
CC1(C)CCN(C(=O)C2=C3C=COC3=CC=N2)S1(=O)=O	REAL250004921377	0	34	0.0	-18.83	283.07	3.67	-15.16
CC1=CN=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1C	REAL250004921378	0	37	0.0	-17.11	296.58	4.58	-12.53
CC1(C)CCN(C(=O)C2=CN3CCCCC3=N2)S1(=O)=O	REAL250004921379	0	39	0.0	-21.18	308.54	5.07	-16.11
CN1N=C(C2CC2)C=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921380	0	39	0.0	-16.30	309.04	3.78	-12.52
CC1(C)CCN(C(=O)CC2CCCOCC2)S1(=O)=O	REAL250004921381	0	42	0.0	-12.01	312.71	3.05	-8.96
C=CCN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004921382	0	36	0.0	-15.15	296.63	3.01	-12.14
CN1C=C(CC(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921383	0	34	0.0	-21.59	285.95	1.29	-20.30
CC1=NOC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921384	0	37	0.0	-14.74	308.21	3.71	-11.03
CC1(C)C(CC(=O)N2CCC(C)(C)S2(=O)=O)C1(C)C	REAL250004921385	0	44	0.0	-11.76	332.80	5.39	-6.37
CC1(C)CC2(CC(C(=O)N3CCC(C)(C)S3(=O)=O)C2)C1	REAL250004921386	0	45	0.0	-11.05	340.04	5.97	-5.08
CC(C)CC(C(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004921387	0	46	0.0	-10.86	335.05	5.51	-5.35
CC1(C)CCN(C(=O)C2C3CCC(C3)C2(C)C)S1(=O)=O	REAL250004921388	0	45	0.0	-11.26	317.43	5.33	-5.93
C[C@@H](C(=O)N1CCC(C)(C)S1(=O)=O)N1C=NN=N1	REAL250004921389	0	33	0.0	-32.00	277.99	1.33	-30.67
CNC(=O)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921390	0	35	0.0	-18.00	289.42	0.07	-17.93
C=C(F)C1(CC(=O)N2CCC(C)(C)S2(=O)=O)CCC1	REAL250004921391	0	39	0.0	-11.68	305.99	4.57	-7.11
CC1(C)CCN(C(=O)C2=CC=C(C#N)C=C2F)S1(=O)=O	REAL250004921392	0	33	0.0	-14.70	290.75	4.43	-10.27
CC1(C)CCN(C(=O)C2=CC=NC(C(N)=O)=C2)S1(=O)=O	REAL250004921393	0	35	0.0	-16.84	289.76	-1.08	-17.92
CC1(C)CCN(C(=O)C2=CC(C(N)=O)=CC=N2)S1(=O)=O	REAL250004921394	0	35	0.0	-22.82	292.73	0.11	-22.71
CC1(C)CCN(C(=O)COC2(C)CCCC2)S1(=O)=O	REAL250004921395	0	42	0.0	-14.22	323.47	4.59	-9.63
CC1(C)CCN(C(=O)CCC2CC(F)(F)C2)S1(=O)=O	REAL250004921396	0	38	0.0	-12.65	312.81	4.77	-7.88
CC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=C1F	REAL250004921397	0	34	0.0	-19.30	284.62	3.95	-15.35
CC1(C)CCN(C(=O)[C@@H]2[C@H]3CCCO[C@H]32)S1(=O)=O	REAL250004921398	0	37	0.0	-14.02	291.59	2.52	-11.50
CC1(C)CC1CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921399	0	41	0.0	-11.48	323.00	5.23	-6.25
CC1(C)CCN(C(=O)C2CCOC(C)(C)C2)S1(=O)=O	REAL250004921400	0	42	0.0	-26.09	317.69	2.82	-23.27
CC1(C)CCN(C(=O)[C@H]2C[C@@H](OC(F)F)C2)S1(=O)=O	REAL250004921401	0	36	0.0	-13.48	299.36	2.42	-11.06
COC1CCCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921402	0	39	0.0	-13.40	303.91	2.85	-10.55
CC1(C)CCN(C(=O)C2CC3CCCC32)S1(=O)=O	REAL250004921403	0	39	0.0	-10.94	291.30	4.80	-6.14
COC(=O)[C@H]1C[C@@H](C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921404	0	38	0.0	-15.03	308.16	3.71	-11.32
CCC1=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=CS1	REAL250004921405	0	34	0.0	-17.10	291.62	3.45	-13.65
CC1(C)CCN(C(=O)C2CCC3CC3CC2)S1(=O)=O	REAL250004921406	0	42	0.0	-11.35	304.18	5.21	-6.14
CC1(C)CCN(C(=O)CC2CCC=CCC2)S1(=O)=O	REAL250004921407	0	42	0.0	-11.12	315.84	5.44	-5.68
CC1(C)CCN(C(=O)C2=CCCOCC2)S1(=O)=O	REAL250004921408	0	37	0.0	-13.38	292.50	2.41	-10.97
CC1(C)CCN(C(=O)C2=CCCC(C)(C)C2)S1(=O)=O	REAL250004921409	0	42	0.0	-12.20	320.56	5.09	-7.11
CC1(C)CCN(C(=O)C=CC2=CC=CN=C2)S1(=O)=O	REAL250004921410	0	35	0.0	-16.63	294.51	3.47	-13.16
CC1(C)CCN(C(=O)C2=CC=C(C3CC3)O2)S1(=O)=O	REAL250004921411	0	36	0.0	-17.35	299.03	5.58	-11.77
CC1(CCC(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921412	0	38	0.0	-11.43	299.37	4.47	-6.96
CC1(C)CCN(C(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)S1(=O)=O	REAL250004921413	0	40	0.0	-12.88	305.15	5.32	-7.56
CC1CC2CC2CC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921414	0	42	0.0	-11.77	314.85	5.28	-6.49
CN1C=CC(=O)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921415	0	35	0.0	-31.38	295.04	3.09	-28.29
CC1(C)CCN(C(=O)CC2=NOC(C3CC3)=C2)S1(=O)=O	REAL250004921416	0	38	0.0	-16.92	317.73	4.51	-12.41
CC1(C)CCN(C(=O)C=CC2=CC=CC=C2)S1(=O)=O	REAL250004921417	0	36	0.0	-14.88	299.63	5.23	-9.65
CC1(C)CCN(C(=O)C=CC2=CC=CC(F)=C2)S1(=O)=O	REAL250004921418	0	36	0.0	-13.72	306.09	5.30	-8.42
CC1(C)CCN(C(=O)[C@@H]2C[C@@H]3CCCC[C@H]23)S1(=O)=O	REAL250004921419	0	42	0.0	-10.74	307.69	5.38	-5.36
CC1=NOC=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921420	0	34	0.0	-15.07	286.02	2.71	-12.36
CC1(C)CCN(C(=O)C2=CN3CCOCC3=C2)S1(=O)=O	REAL250004921421	0	38	0.0	-18.59	299.59	2.78	-15.81
COC1(CC(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921422	0	36	0.0	-13.47	291.21	2.02	-11.45
CC1(C)CCN(C(=O)CC2CCC3CC3C2)S1(=O)=O	REAL250004921423	0	42	0.0	-11.12	317.46	5.63	-5.49
CC1=NSC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921424	0	31	0.0	-14.85	266.21	2.45	-12.40
CC1(C)CCN(C(=O)C2=C3C=CC=CN3C=N2)S1(=O)=O	REAL250004921425	0	35	0.0	-24.49	289.53	6.25	-18.24
CCOCCOCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921426	0	42	0.0	-14.74	340.81	2.02	-12.72
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2CCCO2)S1(=O)=O	REAL250004921427	0	40	0.0	-15.38	318.25	3.39	-11.99
CC1=CSC(CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921428	0	35	0.0	-13.13	301.75	4.53	-8.60
CC1(C)CCN(C(=O)C2CC=CCO2)S1(=O)=O	REAL250004921429	0	34	0.0	-14.52	269.92	3.08	-11.44
CC1(C)CCN(C(=O)CC2CC(F)C2)S1(=O)=O	REAL250004921430	0	35	0.0	-12.16	284.34	3.92	-8.24
CC1(C)CCN(C(=O)C2CC3(CC3(F)F)C2)S1(=O)=O	REAL250004921431	0	36	0.0	-12.86	299.75	4.66	-8.20
CC1(C)CCN(C(=O)C=CC2=NC=CS2)S1(=O)=O	REAL250004921432	0	32	0.0	-17.19	287.24	2.57	-14.62
COC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1C	REAL250004921433	0	39	0.0	-16.27	307.56	3.83	-12.44
COC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CS1	REAL250004921434	0	33	0.0	-17.32	285.24	2.41	-14.91
CC1(C)CCN(C(=O)C2C(F)(F)C23CCC3)S1(=O)=O	REAL250004921435	0	36	0.0	-14.34	298.22	4.62	-9.72
C=C(C)CCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921436	0	38	0.0	-11.70	307.23	4.53	-7.17
CN(C)C(=O)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921437	0	38	0.0	-18.04	307.19	2.03	-16.01
CC1(C)CCN(C(=O)CCC[N+](=O)[O-])S1(=O)=O	REAL250004921438	0	33	0.0	-15.04	280.40	2.93	-12.11
CCCN1C=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)=N1	REAL250004921439	0	41	0.0	-15.29	323.39	3.85	-11.44
CCCN1N=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C	REAL250004921440	0	41	0.0	-18.42	321.76	3.73	-14.69
CC1(C)CCN(C(=O)COCC(F)(F)F)S1(=O)=O	REAL250004921441	0	32	0.0	-15.37	283.95	2.59	-12.78
CCC(C(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004921442	0	40	0.0	-11.29	298.24	4.20	-7.09
CC1(C)CCN(C(=O)C2=COC3=C2COC3)S1(=O)=O	REAL250004921443	0	34	0.0	-15.83	276.94	1.42	-14.41
CC1(C)CCN(C(=O)CN2C=C(C#N)C=N2)S1(=O)=O	REAL250004921444	0	33	0.0	-17.55	291.41	2.59	-14.96
CC(=CC(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004921445	0	38	0.0	-13.16	297.74	4.27	-8.89
CC1(C)CCN(C(=O)CCC2=CON=C2)S1(=O)=O	REAL250004921446	0	34	0.0	-14.54	286.27	2.95	-11.59
CC1(C)CCN(C(=O)C2C3CCOCC32)S1(=O)=O	REAL250004921447	0	37	0.0	-12.91	279.92	4.02	-8.89
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2=CC=NC=C2)S1(=O)=O	REAL250004921448	0	38	0.0	-14.74	312.39	4.30	-10.44
CCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C(C)O1	REAL250004921449	0	38	0.0	-15.62	302.06	4.35	-11.27
CCC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C(C)O1	REAL250004921450	0	38	0.0	-15.55	301.83	4.39	-11.16
CC1OCCC1(F)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921451	0	36	0.0	-13.24	278.80	1.89	-11.35
CN1C=CC([C@@H]2C[C@H]2C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921452	0	39	0.0	-19.46	322.63	3.81	-15.65
CCC(C)(C)CCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921453	0	46	0.0	-11.18	342.26	5.50	-5.68
CCCC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C(C)O1	REAL250004921454	0	41	0.0	-15.32	323.33	5.17	-10.15
CCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)OC=N1	REAL250004921455	0	34	0.0	-16.40	279.91	1.24	-15.16
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=CS1	REAL250004921456	0	31	0.0	-16.93	265.19	2.84	-14.09
CC1(C)CCN(C(=O)C2=CSC3=NC=CN23)S1(=O)=O	REAL250004921457	0	32	0.0	-17.28	286.40	3.47	-13.81
CSC(C(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004921458	0	38	0.0	-12.75	302.40	3.93	-8.82
CC1(C)CCN(C(=O)C2=CN=C(C(N)=O)C=N2)S1(=O)=O	REAL250004921459	0	34	0.0	-16.36	289.66	-1.70	-18.06
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC(C)=N1	REAL250004921460	0	37	0.0	-15.41	295.99	3.30	-12.11
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=C(F)C=C1	REAL250004921461	0	38	0.0	-26.40	312.73	5.15	-21.25
CC1(C)CCN(C(=O)C2CCCC3=NC=NN32)S1(=O)=O	REAL250004921462	0	38	0.0	-19.39	302.97	4.19	-15.20
CCC1=CNC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921463	0	36	0.0	-16.75	285.11	3.16	-13.59
CC1(C)CCN(C(=O)C=CC2=CC=C(F)N=C2)S1(=O)=O	REAL250004921464	0	35	0.0	-16.69	300.93	3.42	-13.27
CC1(C)CCN(C(=O)C2=CC3=NC=NN3C=C2)S1(=O)=O	REAL250004921465	0	34	0.0	-18.46	291.51	4.34	-14.12
CC1(C)CCN(C(=O)[C@@H]2CC[C@H]3C[C@@H]2CO3)S1(=O)=O	REAL250004921466	0	40	0.0	-12.46	297.43	2.72	-9.74
CCC(CCOC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921467	0	41	0.0	-12.98	318.94	2.72	-10.26
CN1N=CC=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921468	0	35	0.0	-15.53	290.15	2.26	-13.27
CC1(C)CCN(C(=O)C2=CC=NN2CCF)S1(=O)=O	REAL250004921469	0	35	0.0	-14.25	286.02	2.66	-11.59
CCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)N=CS1	REAL250004921470	0	34	0.0	-16.77	286.65	3.60	-13.17
CC1(C)CCN(C(=O)C2=CN=C3SC=CN23)S1(=O)=O	REAL250004921471	0	32	0.0	-21.42	274.89	3.37	-18.05
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)CCO1	REAL250004921472	0	34	0.0	-12.85	262.49	2.50	-10.35
CCCN1C=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921473	0	38	0.0	-20.00	309.76	3.94	-16.06
CCC(C)N1N=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921474	0	41	0.0	-15.19	318.04	3.89	-11.30
C[C@H](CC(F)(F)F)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921475	0	34	0.0	-11.52	280.94	3.39	-8.13
CCN1C=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921476	0	36	0.0	-17.46	284.18	4.29	-13.17
CC1(C)CCN(C(=O)[C@@H]2C[C@@H]3[C@H](C2)C3(F)F)S1(=O)=O	REAL250004921477	0	36	0.0	-11.20	293.30	4.44	-6.76
CC1(C)CCN(C(=O)C2=CC3=C(CCCC3)O2)S1(=O)=O	REAL250004921478	0	39	0.0	-17.40	309.20	5.85	-11.55
CC1(C)CCN(C(=O)CN2CCNC(=O)C2)S1(=O)=O	REAL250004921479	0	38	0.0	-17.87	297.84	-2.28	-20.15
CC1CC(=O)NC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921480	0	36	0.0	-15.17	285.82	0.26	-14.91
CC1(C)CCN(C(=O)C2CC3(C2)CCOC3)S1(=O)=O	REAL250004921481	0	40	0.0	-12.44	308.62	2.92	-9.52
CC1(C)CCN(C(=O)C2=CC=C3CCCC3=N2)S1(=O)=O	REAL250004921482	0	38	0.0	-18.17	303.37	5.19	-12.98
CC1(C)CCN(C(=O)C2=COC3=C2CCCC3)S1(=O)=O	REAL250004921483	0	39	0.0	-16.36	302.45	4.63	-11.73
CCC1(CC)CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921484	0	44	0.0	-11.14	328.42	5.37	-5.77
CC1(C)CCN(C(=O)CN2N=CN=N2)S1(=O)=O	REAL250004921485	0	30	0.0	-16.48	260.24	0.89	-15.59
CC1(C)[C@@H]2C[C@@H](C(=O)N3CCC(C)(C)S3(=O)=O)C[C@@H]21	REAL250004921486	0	42	0.0	-11.63	316.32	5.29	-6.34
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=N2)S1(=O)=O	REAL250004921487	0	38	0.0	-17.55	313.16	4.23	-13.32
CC(C)=CCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921488	0	38	0.0	-11.73	303.09	4.50	-7.23
COC1=CC=NC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921489	0	35	0.0	-18.95	287.90	1.51	-17.44
CC(=O)OCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921490	0	37	0.0	-15.58	308.33	3.50	-12.08
CC1(C)CCN(C(=O)C2=NN(CCF)C=C2)S1(=O)=O	REAL250004921491	0	35	0.0	-18.91	294.85	3.32	-15.59
CC1=NC=C(CC(=O)N2CCC(C)(C)S2(=O)=O)S1	REAL250004921492	0	34	0.0	-14.36	296.59	2.72	-11.64
CCCC(CC)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921493	0	43	0.0	-11.20	325.68	5.17	-6.03
CC1(C)CCN(C(=O)C2C(F)(F)C23CC3)S1(=O)=O	REAL250004921494	0	33	0.0	-14.99	285.41	4.14	-10.85
C=CCOC(=O)NCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921495	0	37	0.0	-14.77	314.07	0.32	-14.45
COCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)OC=C1	REAL250004921496	0	36	0.0	-16.53	297.90	2.99	-13.54
CC1(C)CCN(C(=O)C2CC3C=CCC(C3)C2)S1(=O)=O	REAL250004921497	0	43	0.0	-23.00	320.00	5.37	-17.63
COC1=CN=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921498	0	35	0.0	-16.97	282.44	1.27	-15.70
CC1(C)CCN(C(=O)C[C@H]2COC(=O)N2)S1(=O)=O	REAL250004921499	0	34	0.0	-18.10	280.99	-0.88	-18.98
CC1=CNC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921500	0	38	0.0	-17.43	312.58	2.82	-14.61
CC1(C)CCN(C(=O)COC2CCCOC2)S1(=O)=O	REAL250004921501	0	40	0.0	-14.30	317.48	2.40	-11.90
CC1=CC(CCC(=O)N2CCC(C)(C)S2(=O)=O)=NN1C	REAL250004921502	0	41	0.0	-17.82	333.57	3.70	-14.12
CN1N=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1F	REAL250004921503	0	32	0.0	-15.83	273.48	2.27	-13.56
CC1(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)C1(F)F	REAL250004921504	0	35	0.0	-13.76	286.49	3.79	-9.97
CC1(C)CCN(C(=O)C(F)CC2CC2)S1(=O)=O	REAL250004921505	0	35	0.0	-12.97	288.60	4.11	-8.86
CC1(C)CCN(C(=O)C2=NC=C(Cl)C=N2)S1(=O)=O	REAL250004921506	0	30	0.0	-15.91	270.26	3.06	-12.85
CC1(C)CCN(C(=O)C2COC(=O)N2)S1(=O)=O	REAL250004921507	0	31	0.0	-15.64	258.22	-1.60	-17.24
CC1(C)CCN(C(=O)[C@H]2COC(=O)N2)S1(=O)=O	REAL250004921508	0	31	0.0	-15.70	259.19	-1.67	-17.37
CCC(CC(=O)N1CCC(C)(C)S1(=O)=O)C1CC1	REAL250004921509	0	41	0.0	-10.82	315.24	5.19	-5.63
CC(=CC1CC1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921510	0	36	0.0	-12.90	293.61	4.42	-8.48
CC1(C)CCN(C(=O)C2CC3(CC(=O)N3)C2)S1(=O)=O	REAL250004921511	0	37	0.0	-17.43	295.96	-0.01	-17.44
CC1(C)CCN(C(=O)C2CCC3=NN=NN3C2)S1(=O)=O	REAL250004921512	0	37	0.0	-15.71	296.76	1.80	-13.91
CC1(C)CCN(C(=O)CCOC2CC2)S1(=O)=O	REAL250004921513	0	36	0.0	-12.89	295.75	2.58	-10.31
COCN1N=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921514	0	36	0.0	-17.16	291.59	0.27	-16.89
CC1(C)CCN(C(=O)CN2N=NN=C2C2CC2)S1(=O)=O	REAL250004921515	0	37	0.0	-18.68	311.66	2.61	-16.07
CC1(C)CCN(C(=O)C=CC2=CC=NC=N2)S1(=O)=O	REAL250004921516	0	34	0.0	-18.24	292.05	3.50	-14.74
CC1(C)CCN(C(=O)[C@H]2C[C@](O)(C#N)C2)S1(=O)=O	REAL250004921517	0	34	0.0	-13.95	284.53	-0.02	-13.97
CC1(C)CCN(C(=O)C(F)CC2CCCC2)S1(=O)=O	REAL250004921518	0	41	0.0	-12.74	320.56	5.15	-7.59
CC1(C)CCN(C(=O)C2CC3(C2)CCCO3)S1(=O)=O	REAL250004921519	0	40	0.0	-13.15	309.76	3.13	-10.02
CC1(C)CCN(C(=O)[C@H]2CCC3=CC=CC=C32)S1(=O)=O	REAL250004921520	0	39	0.0	-14.31	310.31	5.75	-8.56
CC1(C)CCN(C(=O)C2CCC3(CCC3)CC2)S1(=O)=O	REAL250004921521	0	45	0.0	-24.15	336.66	5.73	-18.42
COC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CC(C)=N1	REAL250004921522	0	38	0.0	-17.72	306.60	1.18	-16.54
COCCC(C)(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921523	0	44	0.0	-11.77	330.90	3.20	-8.57
CCSC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921524	0	35	0.0	-13.32	286.94	3.75	-9.57
CC1(C)CCN(C(=O)CC2COCCO2)S1(=O)=O	REAL250004921525	0	37	0.0	-14.39	294.84	1.67	-12.72
CC(C)(CC(=O)N1CCC(C)(C)S1(=O)=O)C(C)(F)F	REAL250004921526	0	40	0.0	-13.35	306.75	4.21	-9.14
CCC1(C)CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921527	0	41	0.0	-11.21	310.64	4.83	-6.38
CC(CC(=O)N1CCC(C)(C)S1(=O)=O)C(F)F	REAL250004921528	0	34	0.0	-12.46	279.44	3.33	-9.13
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C(C)C=N1	REAL250004921529	0	37	0.0	-15.12	297.90	3.38	-11.74
CC1(C)CCN(C(=O)C2CCCC3=CC=NN32)S1(=O)=O	REAL250004921530	0	39	0.0	-26.35	311.13	3.21	-23.14
CC1(C)CCN(C(=O)C2=CN=C3CCCC3=C2)S1(=O)=O	REAL250004921531	0	38	0.0	-16.42	298.44	3.88	-12.54
CC1(C)CCOC1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921532	0	42	0.0	-14.09	320.05	3.66	-10.43
CCC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)=N1	REAL250004921533	0	39	0.0	-15.25	315.62	3.06	-12.19
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NC(C)=N1	REAL250004921534	0	36	0.0	-15.92	296.43	3.66	-12.26
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=NS1	REAL250004921535	0	31	0.0	-14.60	268.20	2.38	-12.22
CC1(C)CCN(C(=O)C=CC2=CN=CC=N2)S1(=O)=O	REAL250004921536	0	34	0.0	-18.08	291.91	1.84	-16.24
CC1(C)CCN(C(=O)C2=CN=C(F)C(F)=C2)S1(=O)=O	REAL250004921537	0	31	0.0	-12.79	265.52	2.03	-10.76
COC(=O)C(OC)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921538	0	35	0.0	-16.20	291.07	2.97	-13.23
COC(=O)[C@@H]1C[C@]1(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921539	0	38	0.0	-15.63	303.32	3.92	-11.71
CC1(C)CCN(C(=O)[C@@H]2CCC3=CC=CC=C32)S1(=O)=O	REAL250004921540	0	39	0.0	-14.60	311.84	5.70	-8.90
CC1(C)CCN(C(=O)C2=NN(CC#N)C=C2)S1(=O)=O	REAL250004921541	0	33	0.0	-27.86	287.68	2.91	-24.95
CC1(C)CCN(C(=O)C2=CC=C3CCOC3=C2)S1(=O)=O	REAL250004921542	0	37	0.0	-19.72	293.92	3.65	-16.07
CC1(C)CCN(C(=O)CC2C[C@@H]3COC[C@H]23)S1(=O)=O	REAL250004921543	0	40	0.0	-13.10	311.51	3.10	-10.00
CC1(C)CCN(C(=O)CN2N=NC(C3CC3)=N2)S1(=O)=O	REAL250004921544	0	37	0.0	-16.89	313.66	2.26	-14.63
CCN1C=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921545	0	34	0.0	-22.96	283.12	4.19	-18.77
CC1(C)CCN(C(=O)C2=CC=NN2CC#N)S1(=O)=O	REAL250004921546	0	33	0.0	-17.73	278.57	2.28	-15.45
CC(C)CC(F)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921547	0	37	0.0	-12.90	295.33	3.82	-9.08
C=C(Cl)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921548	0	32	0.0	-11.92	281.14	3.62	-8.30
CC(CC1CCC1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921549	0	41	0.0	-11.57	313.07	4.98	-6.59
CC1(C)CCN(C(=O)CCCC2CCC2)S1(=O)=O	REAL250004921550	0	41	0.0	-11.37	321.03	5.39	-5.98
C[N@@H+]1CCCC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921551	0	41	1.0	-34.47	298.43	4.20	-30.27
C[N@H+]1CCCC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921551	1	41	1.0	-33.54	299.18	4.22	-29.32
CC(CN1C=CN=C1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921552	0	38	0.0	-14.65	307.52	4.82	-9.83
CC1(C)CCN(C(=O)C2=CN=C3OC=CC3=C2)S1(=O)=O	REAL250004921553	0	34	0.0	-18.23	280.22	1.07	-17.16
C=CCC(C)(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921554	0	41	0.0	-10.78	312.16	4.75	-6.03
CCC(CC(=O)N1CCC(C)(C)S1(=O)=O)OC	REAL250004921555	0	38	0.0	-12.93	297.84	3.30	-9.63
CCC(CC(=O)N1CCC(C)(C)S1(=O)=O)C1CCC1	REAL250004921556	0	44	0.0	-11.14	329.98	5.60	-5.54
CC1=NC=CC=C1C=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921557	0	38	0.0	-15.07	312.35	3.98	-11.09
CC1=CN=CC=C1C=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921558	0	38	0.0	-14.93	312.50	3.99	-10.94
CC(=CC1=CC=CS1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921559	0	36	0.0	-13.35	304.79	4.42	-8.93
CC1(C)CCN(C(=O)C2CC3CCC(C3)C2)S1(=O)=O	REAL250004921560	0	42	0.0	-9.83	276.48	5.09	-4.74
CC1(C)C(=O)CC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921561	0	37	0.0	-11.41	290.12	3.27	-8.14
CC(C)[C@@H]1C[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921562	0	38	0.0	-12.40	302.26	4.48	-7.92
CCCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)OC=N1	REAL250004921563	0	37	0.0	-16.36	301.49	2.01	-14.35
CC1=CC=C(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921564	0	37	0.0	-19.39	305.37	3.37	-16.02
CC1(C)CCN(C(=O)[C@H]2C[C@H](N3C=CN=N3)C2)S1(=O)=O	REAL250004921565	0	38	0.0	-15.03	304.25	2.41	-12.62
CC1(C)CCN(C(=O)C2=C3C=CNC3=CN=C2)S1(=O)=O	REAL250004921566	0	35	0.0	-22.08	289.87	2.16	-19.92
CC1(C)CCN(C(=O)CC2CCCC(C#N)C2)S1(=O)=O	REAL250004921567	0	42	0.0	-14.29	329.94	5.30	-8.99
CC1(C)CCN(C(=O)[C@@H]2CC=CCC2)S1(=O)=O	REAL250004921568	0	36	0.0	-23.12	284.24	4.01	-19.11
CC1(C)CCN(C(=O)CC2CC(=O)C2)S1(=O)=O	REAL250004921569	0	34	0.0	-14.33	280.45	2.91	-11.42
CC1(C)CCN(C(=O)C2=CC=CC3=CN=NN32)S1(=O)=O	REAL250004921570	0	34	0.0	-25.61	289.97	2.32	-23.29
CC1=CC=CN=C1C=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921571	0	38	0.0	-18.93	314.65	4.23	-14.70
CCC1=CSC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921572	0	35	0.0	-13.82	292.75	4.31	-9.51
CC(C)C1CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921573	0	41	0.0	-11.56	314.68	5.00	-6.56
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NNC1=O	REAL250004921574	0	34	0.0	-15.20	282.64	0.81	-14.39
CC1(C)CCN(C(=O)C2=C3C=CC=CN3N=N2)S1(=O)=O	REAL250004921575	0	34	0.0	-27.36	284.83	2.94	-24.42
CC1(C)CCN(C(=O)CC2=CN=CN=C2)S1(=O)=O	REAL250004921576	0	33	0.0	-14.17	279.57	2.75	-11.42
CC1(C)CCN(C(=O)C=CC2=CC=CC=C2)S1(=O)=O	REAL250004921577	0	36	0.0	-14.88	299.63	5.23	-9.65
CC1(C)CCN(C(=O)C2=CSC3=CN=CN32)S1(=O)=O	REAL250004921578	0	32	0.0	-15.79	286.32	4.13	-11.66
CC1=NC(C#N)=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921579	0	35	0.0	-13.70	298.00	3.01	-10.69
CC1(C)CCN(C(=O)C2=CC3=CC=CC=C3C2)S1(=O)=O	REAL250004921580	0	37	0.0	-14.85	294.81	5.96	-8.89
CC1(F)CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921581	0	35	0.0	-12.28	280.77	3.79	-8.49
CCSCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921582	0	32	0.0	-13.34	274.33	3.11	-10.23
CN1C=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C1=O	REAL250004921583	0	34	0.0	-27.44	287.98	2.41	-25.03
C=CCC(CC(C)C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921584	0	44	0.0	-11.37	335.18	5.70	-5.67
CC1CCC(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004921585	0	36	0.0	-13.72	280.10	3.25	-10.47
CC1(C)CCN(C(=O)C2=CN=C3N=CC=CN23)S1(=O)=O	REAL250004921586	0	34	0.0	-25.37	278.59	4.75	-20.62
C#CC1=CC=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921587	0	34	0.0	-18.56	285.30	5.00	-13.56
C[C@@H](C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=C(F)C=C1	REAL250004921588	0	38	0.0	-26.37	311.11	5.05	-21.32
CC1(C)CCN(C(=O)C2CC3(CC3F)C2)S1(=O)=O	REAL250004921589	0	36	0.0	-12.34	291.86	4.54	-7.80
CC1=CC=CC([C@@H](C)C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921590	0	41	0.0	-25.80	327.28	5.73	-20.07
COC1=CC(C)=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004921591	0	38	0.0	-15.57	309.36	1.20	-14.37
CC1(C)CCN(C(=O)C[C@@H]2CC=CCC2)S1(=O)=O	REAL250004921592	0	39	0.0	-11.46	301.69	4.91	-6.55
COCCOCC=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921593	0	40	0.0	-15.99	332.18	1.59	-14.40
CC1=CCC(C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921594	0	39	0.0	-11.81	301.46	4.85	-6.96
CC[C@H](CC(=O)N1CCC(C)(C)S1(=O)=O)C(C)C	REAL250004921595	0	43	0.0	-11.12	318.11	4.75	-6.37
CC1=C(CC(=O)N2CCC(C)(C)S2(=O)=O)SC=C1	REAL250004921596	0	35	0.0	-13.32	299.26	4.44	-8.88
CC1(C)CCN(C(=O)CC23CC(C2)C3)S1(=O)=O	REAL250004921597	0	36	0.0	-11.90	283.67	4.46	-7.44
CCC(C(=O)N1CCC(C)(C)S1(=O)=O)N1C=NC=N1	REAL250004921598	0	37	0.0	-25.68	298.28	4.23	-21.45
CC1=NN(CC(=O)N2CCC(C)(C)S2(=O)=O)C(C)=C1C	REAL250004921599	0	41	0.0	-17.92	331.52	3.75	-14.17
CC1(C)CCN(C(=O)C=CC2CCCO2)S1(=O)=O	REAL250004921600	0	37	0.0	-14.76	299.92	2.59	-12.17
CCC=CC=CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921601	0	36	0.0	-13.92	299.58	4.52	-9.40
CC1(C)CCN(C(=O)C2=CN3N=CC=C3C=C2)S1(=O)=O	REAL250004921602	0	35	0.0	-17.60	295.83	3.66	-13.94
CC1(C)CCN(C(=O)C2CCCC3=NN=CN32)S1(=O)=O	REAL250004921603	0	38	0.0	-18.18	301.54	4.68	-13.50
CCN1C(=O)CCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921604	0	39	0.0	-15.35	309.23	2.74	-12.61
CC1(C)CCN(C(=O)CC2CC=CC2)S1(=O)=O	REAL250004921605	0	36	0.0	-11.62	285.97	4.28	-7.34
CC1(C)CCN(C(=O)C2=CC=NC3=C2CCC3)S1(=O)=O	REAL250004921606	0	38	0.0	-16.07	303.71	4.08	-11.99
COC(C(=O)N1CCC(C)(C)S1(=O)=O)C1=CC=CN=C1	REAL250004921607	0	38	0.0	-14.91	309.05	3.16	-11.75
CC1(C)CCN(C(=O)CCC2=CC=CC(=O)N2)S1(=O)=O	REAL250004921608	0	38	0.0	-19.07	315.92	2.33	-16.74
CC1(C)CCN(C(=O)C2CCOC(=O)CC2)S1(=O)=O	REAL250004921609	0	38	0.0	-34.88	301.16	3.18	-31.70
CC1(C)CCN(C(=O)CCCCCF)S1(=O)=O	REAL250004921610	0	37	0.0	-12.71	300.89	4.23	-8.48
CCN1N=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1C	REAL250004921611	0	37	0.0	-22.12	300.67	2.28	-19.84
CC1(C)CCN(C(=O)C2CC(=O)CO2)S1(=O)=O	REAL250004921612	0	32	0.0	-14.43	261.73	1.54	-12.89
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CN(C)C1=O	REAL250004921613	0	38	0.0	-17.27	314.62	3.34	-13.93
CC1=NN=NN1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921614	0	33	0.0	-18.83	280.78	1.14	-17.69
CC1(C)CCN(C(=O)CC2CC(C(F)F)C2)S1(=O)=O	REAL250004921615	0	38	0.0	-13.20	309.56	4.65	-8.55
CN1N=NC=C1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921616	0	34	0.0	-17.18	285.00	1.09	-16.09
CC1(C)CCN(C(=O)[C@]23C[C@H]2[C@H](F)C3)S1(=O)=O	REAL250004921617	0	33	0.0	-13.21	270.53	3.88	-9.33
CC1(C)CCN(C(=O)C2=NC=C(F)C=N2)S1(=O)=O	REAL250004921618	0	30	0.0	-15.96	259.89	2.64	-13.32
CC1(C)CCN(C(=O)C2=CC=NN2CC2CC2)S1(=O)=O	REAL250004921619	0	39	0.0	-14.69	307.52	4.05	-10.64
CC1(C)CCN(C(=O)C2CCOCC2(C)C)S1(=O)=O	REAL250004921620	0	42	0.0	-24.22	307.82	2.62	-21.60
CC1(C)CCN(C(=O)C2=CC=CC3=NN=CN32)S1(=O)=O	REAL250004921621	0	34	0.0	-21.30	289.12	4.92	-16.38
CC1(C)CCN(C(=O)C2CCC(F)(F)CO2)S1(=O)=O	REAL250004921622	0	36	0.0	-32.09	293.06	3.01	-29.08
CC1=NN(CC(=O)N2CCC(C)(C)S2(=O)=O)N=N1	REAL250004921623	0	33	0.0	-16.86	282.19	0.75	-16.11
CC1(C)CCN(C(=O)C2=CC=C3C=COC3=C2)S1(=O)=O	REAL250004921624	0	35	0.0	-19.64	285.37	4.09	-15.55
CC1=C(C)NC(=O)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921625	0	38	0.0	-26.97	312.01	1.98	-24.99
CCN1N=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1C	REAL250004921626	0	38	0.0	-20.31	308.16	3.68	-16.63
CC1(C)CCN(C(=O)CC2CC3CC3C2)S1(=O)=O	REAL250004921627	0	39	0.0	-11.41	303.44	5.13	-6.28
CCCN1C=CC=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921628	0	39	0.0	-17.38	304.58	5.04	-12.34
CC1(C)CCN(C(=O)C2=CCCOC2)S1(=O)=O	REAL250004921629	0	34	0.0	-14.25	275.97	1.73	-12.52
CC1(C)CCN(C(=O)C2=CN3N=NC=C3C=C2)S1(=O)=O	REAL250004921630	0	34	0.0	-18.83	290.53	2.37	-16.46
CC1(C)CCN(C(=O)CCNC2=CN=CN=C2)S1(=O)=O	REAL250004921631	0	38	0.0	-14.24	314.80	1.71	-12.53
CC1(C)CCN(C(=O)CC2CC3(CCC3)C2)S1(=O)=O	REAL250004921632	0	42	0.0	-11.38	326.69	5.68	-5.70
CC1(C)CCN(C(=O)C2CCC3=CC=NN3C2)S1(=O)=O	REAL250004921633	0	39	0.0	-16.38	308.82	3.35	-13.03
CN1C=C(OCC(=O)N2CCC(C)(C)S2(=O)=O)C=N1	REAL250004921634	0	36	0.0	-17.62	303.59	2.45	-15.17
CC1(C)CCN(C(=O)C=CC2=CC=NC=C2)S1(=O)=O	REAL250004921635	0	35	0.0	-15.02	294.72	3.47	-11.55
CC1(C)CCN(C(=O)C2CC(=O)CC23CCC3)S1(=O)=O	REAL250004921636	0	41	0.0	-12.94	312.66	4.36	-8.58
CC1(C)CCN(C(=O)C2CC3=CC=CN=C3C2)S1(=O)=O	REAL250004921637	0	38	0.0	-15.14	299.65	4.15	-10.99
CC1(C)CCN(C(=O)C2COC(=O)O2)S1(=O)=O	REAL250004921638	0	30	0.0	-15.59	251.60	2.39	-13.20
CC(C(=O)N1CCC(C)(C)S1(=O)=O)C1CCOC1	REAL250004921639	0	39	0.0	-23.48	303.30	2.07	-21.41
CC1(C)CCN(C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)S1(=O)=O	REAL250004921640	0	36	0.0	-11.63	276.41	4.17	-7.46
CC1(C)CCN(C(=O)C2COC3COCC32)S1(=O)=O	REAL250004921641	0	38	0.0	-12.55	290.30	0.59	-11.96
CC1=CC=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921642	0	34	0.0	-16.89	279.31	4.02	-12.87
CC1CCOC1CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921643	0	39	0.0	-14.27	300.37	3.15	-11.12
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1C	REAL250004921644	0	35	0.0	-20.36	286.31	2.84	-17.52
C=C1CC2(C1)CC(C(=O)N1CCC(C)(C)S1(=O)=O)C2	REAL250004921645	0	40	0.0	-11.21	315.72	5.44	-5.77
CC1(C)CCN(C(=O)C2CCC3C2C3(F)F)S1(=O)=O	REAL250004921646	0	36	0.0	-13.47	284.51	4.29	-9.18
CC1(C)CCN(C(=O)CC23CCC(CC2)C3)S1(=O)=O	REAL250004921647	0	42	0.0	-11.34	313.42	5.29	-6.05
CCCOCCCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921648	0	41	0.0	-12.60	328.33	3.36	-9.24
CC1(C)CCN(C(=O)C2=CN3C=NN=C3C=N2)S1(=O)=O	REAL250004921649	0	33	0.0	-18.17	278.59	4.63	-13.54
CC(C)C(C)C(C)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921650	0	46	0.0	-10.96	335.04	5.26	-5.70
CO[C@@H]1C[C@@]2(C(=O)N3CCC(C)(C)S3(=O)=O)C[C@@H]12	REAL250004921651	0	37	0.0	-14.09	297.32	2.77	-11.32
CC1(C)CCN(C(=O)C2CCC(C)(C)OC2)S1(=O)=O	REAL250004921652	0	42	0.0	-22.14	317.92	2.83	-19.31
CC1(C)CCN(C(=O)CC2(C)CCCO2)S1(=O)=O	REAL250004921653	0	39	0.0	-12.71	297.13	3.49	-9.22
COC1=CC=CC(CC(=O)N2CCC(C)(C)S2(=O)=O)=N1	REAL250004921654	0	38	0.0	-16.73	315.56	1.72	-15.01
CC1(C)CCN(C(=O)C2C3C4CC2C(=O)C43)S1(=O)=O	REAL250004921655	0	36	0.0	-14.57	285.35	3.88	-10.69
CC1(C)CCN(C(=O)C2=CC=CN3N=NC=C23)S1(=O)=O	REAL250004921656	0	34	0.0	-21.31	290.92	2.44	-18.87
CC1(C)CCN(C(=O)CC2CC3(CC3)C2)S1(=O)=O	REAL250004921657	0	39	0.0	-11.54	310.20	5.22	-6.32
CC1=NN(C)C(CC(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921658	0	38	0.0	-16.09	312.12	2.85	-13.24
CCC(C)CC(C)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921659	0	43	0.0	-11.12	322.23	4.98	-6.14
CC1(C)CC2(CC2C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921660	0	42	0.0	-12.46	327.86	5.53	-6.93
CC1(C)CCN(C(=O)C2CCCC23CCC3)S1(=O)=O	REAL250004921661	0	42	0.0	-12.05	314.28	5.17	-6.88
CC1(C)CCN(C(=O)[C@@H]2CC2(F)F)S1(=O)=O	REAL250004921662	0	29	0.0	-13.63	251.85	2.66	-10.97
CC1=NN=C2CC(C(=O)N3CCC(C)(C)S3(=O)=O)CN12	REAL250004921663	0	38	0.0	-20.25	308.51	4.13	-16.12
CC1(C)CCN(C(=O)[C@H]2CC2(F)F)S1(=O)=O	REAL250004921664	0	29	0.0	-13.59	251.45	2.71	-10.88
CC12CC(CC(=O)N3CCC(C)(C)S3(=O)=O)(C1)CO2	REAL250004921665	0	40	0.0	-13.50	312.64	2.93	-10.57
CC1(C)CCN(C(=O)C2=CN=C3C=CC=CN23)S1(=O)=O	REAL250004921666	0	35	0.0	-23.04	282.72	4.13	-18.91
CC1(C)CCN(C(=O)[C@@H]2C[C@@H]3CCCCC[C@H]23)S1(=O)=O	REAL250004921667	0	45	0.0	-11.37	326.05	5.65	-5.72
C[C@@H]1C[C@@]2(C(=O)N3CCC(C)(C)S3(=O)=O)C[C@@H]12	REAL250004921668	0	36	0.0	-12.36	285.84	4.40	-7.96
CC1(C)CCN(C(=O)CCC23CCC(CC2)C3)S1(=O)=O	REAL250004921669	0	45	0.0	-11.33	338.53	6.04	-5.29
CC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=C1C#N	REAL250004921670	0	35	0.0	-14.43	293.03	2.89	-11.54
CC1(C)CCN(C(=O)[C@@H]2CCC(=O)O2)S1(=O)=O	REAL250004921671	0	32	0.0	-16.98	261.18	3.26	-13.72
CC1(C)CCN(C(=O)C(F)C2CCC2)S1(=O)=O	REAL250004921672	0	35	0.0	-12.91	281.70	3.80	-9.11
CC1(C)CCN(C(=O)C(F)C2CCOC2)S1(=O)=O	REAL250004921673	0	36	0.0	-13.48	287.11	1.83	-11.65
CCC1(C)CCC(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004921674	0	42	0.0	-14.19	318.31	4.51	-9.68
CC1(C)CCN(C(=O)C2CC3(CCC3)CO2)S1(=O)=O	REAL250004921675	0	40	0.0	-13.72	306.18	4.29	-9.43
CC1(C)CCN(C(=O)C2CC3(CC(F)C3)C2)S1(=O)=O	REAL250004921676	0	39	0.0	-13.50	308.85	5.02	-8.48
CC1(C)CCN(C(=O)C2=CC3=CN=NN3C=C2)S1(=O)=O	REAL250004921677	0	34	0.0	-17.44	289.91	2.51	-14.93
CC1(C)CCN(C(=O)C23CC(C2)OC3)S1(=O)=O	REAL250004921678	0	34	0.0	-23.66	269.89	1.17	-22.49
CC1(C)CCN(C(=O)C2=CC=C(CCF)C=C2)S1(=O)=O	REAL250004921679	0	38	0.0	-15.56	306.83	5.43	-10.13
CC1(C)CCN(C(=O)C2CC3=CSC=C3C2)S1(=O)=O	REAL250004921680	0	36	0.0	-11.67	295.58	4.87	-6.80
COC1=CN=NC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921681	0	34	0.0	-19.07	282.67	1.05	-18.02
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921682	0	35	0.0	-14.66	293.43	4.03	-10.63
CC1CC(=O)NCC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921683	0	39	0.0	-14.56	304.40	0.73	-13.83
CC1(C)C(C)(C)C1(F)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921684	0	41	0.0	-13.65	312.84	4.67	-8.98
C[C@@H]1OCC[C@@H]1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921685	0	36	0.0	-13.06	279.84	1.61	-11.45
CC1(C)CC(CC(=O)N2CCC(C)(C)S2(=O)=O)CO1	REAL250004921686	0	42	0.0	-12.64	325.70	3.30	-9.34
CC1(C)CCN(C(=O)C2CCCCC(=O)C2)S1(=O)=O	REAL250004921687	0	40	0.0	-22.38	307.49	3.58	-18.80
COC1(C#N)CC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921688	0	37	0.0	-12.63	305.11	2.15	-10.48
CC1(C)CCN(C(=O)C2CCC3(CCC3)O2)S1(=O)=O	REAL250004921689	0	40	0.0	-14.47	307.02	4.46	-10.01
CC1CCCC(C(=O)N2CCC(C)(C)S2(=O)=O)CC1	REAL250004921690	0	44	0.0	-11.25	320.92	5.28	-5.97
CC1(C)CCN(C(=O)C2=CC=C3CCC3=C2)S1(=O)=O	REAL250004921691	0	36	0.0	-17.42	285.66	5.18	-12.24
CC1(C)CCN(C(=O)[C@@H]2C[C@@H]2C(F)F)S1(=O)=O	REAL250004921692	0	32	0.0	-13.36	267.39	3.47	-9.89
CC1(C)CCN(C(=O)C2=NC3=NC=CN3C=C2)S1(=O)=O	REAL250004921693	0	34	0.0	-27.21	284.54	6.25	-20.96
CC1=NNC(C(=O)N2CCC(C)(C)S2(=O)=O)=C1Cl	REAL250004921694	0	32	0.0	-15.13	277.17	1.99	-13.14
CC1=C(Cl)C(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1	REAL250004921694	1	32	0.0	-18.04	280.74	2.06	-15.98
CC(C)(C#N)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921695	0	38	0.0	-14.13	305.82	3.85	-10.28
CC1(C)CCN(C(=O)CC2CCC(=O)C2)S1(=O)=O	REAL250004921696	0	37	0.0	-14.79	296.20	3.47	-11.32
CC1(C)CCN(C(=O)C2CC(C3CCC3)C2)S1(=O)=O	REAL250004921697	0	42	0.0	-11.44	321.73	5.72	-5.72
CC1(C)CCN(C(=O)C2CCCC3(CCC3)C2)S1(=O)=O	REAL250004921698	0	45	0.0	-23.95	336.24	5.72	-18.23
CC1(C)CCN(C(=O)C2=CC=CC3=C2COC3)S1(=O)=O	REAL250004921699	0	37	0.0	-15.86	299.61	3.24	-12.62
CC1CC(C(=O)N2CCC(C)(C)S2(=O)=O)CCS1	REAL250004921700	0	39	0.0	-11.60	312.06	4.60	-7.00
CC(C)(F)CCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921701	0	37	0.0	-12.91	295.31	3.85	-9.06
COC1CC(CCC(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921702	0	42	0.0	-12.90	333.01	3.56	-9.34
CCC1=C(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)=NO1	REAL250004921703	0	37	0.0	-18.97	300.81	4.05	-14.92
CC1(C)CCN(C(=O)CN2C=NC=N2)S1(=O)=O	REAL250004921704	0	31	0.0	-17.99	264.85	3.58	-14.41
COCC(C)(O)CC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921705	0	39	0.0	-14.64	309.09	0.23	-14.41
CCC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)C=CS1	REAL250004921706	0	35	0.0	-13.84	293.99	4.40	-9.44
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921707	0	41	1.0	-38.26	311.83	4.27	-33.99
CCCC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=NN1C	REAL250004921708	0	41	0.0	-19.42	329.89	4.33	-15.09
CCCC1=NN(C)C(C(=O)N2CCC(C)(C)S2(=O)=O)=C1	REAL250004921709	0	41	0.0	-15.53	322.54	3.79	-11.74
CC1=C(C2CC2)ON=C1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921710	0	38	0.0	-18.84	311.32	4.85	-13.99
CC1(C)CCN(C(=O)C(F)C2CCOCC2)S1(=O)=O	REAL250004921711	0	39	0.0	-13.67	303.70	2.62	-11.05
CC1(C)NC(=O)CC1C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921712	0	39	0.0	-13.67	299.45	0.78	-12.89
CC1(C)CCN(C(=O)[C@@H]2NC(=O)[C@H]3CC[C@H]32)S1(=O)=O	REAL250004921713	0	37	0.0	-14.49	289.05	0.87	-13.62
CC1CC(CC(=O)N2CCC(C)(C)S2(=O)=O)C(C)O1	REAL250004921714	0	42	0.0	-11.90	320.41	3.13	-8.77
CC1(C)CCN(C(=O)C2=COC(Cl)=C2)S1(=O)=O	REAL250004921715	0	29	0.0	-13.99	257.49	2.58	-11.41
CC1=C(C(=O)N2CCC(C)(C)S2(=O)=O)SC(F)=C1	REAL250004921716	0	32	0.0	-12.70	272.36	4.12	-8.58
CC1(C)[C@H](C(=O)N2CCC(C)(C)S2(=O)=O)[C@@H]1C(F)F	REAL250004921717	0	38	0.0	-12.18	302.27	4.43	-7.75
CC1(C)CCN(C(=O)C2=CC(C3CC3)=CC=N2)S1(=O)=O	REAL250004921718	0	38	0.0	-16.17	307.27	5.45	-10.72
COC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(C)=N1	REAL250004921719	0	37	0.0	-15.75	303.56	-0.80	-16.55
CC(CC1=CC=NC=C1)C(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921720	0	40	0.0	-24.02	319.70	3.97	-20.05
CC1(C)CCN(C(=O)C2C3C4CC2CC43)S1(=O)=O	REAL250004921721	0	37	0.0	-12.20	284.12	4.73	-7.47
CC1(C)CCN(C(=O)C2CC(N3C=CN=C3)C2)S1(=O)=O	REAL250004921722	0	39	0.0	-15.27	312.18	5.11	-10.16
CC1(C)CCN(C(=O)C2CCCN3C=NN=C23)S1(=O)=O	REAL250004921723	0	38	0.0	-30.67	305.52	4.54	-26.13
CC1(C)CCN(C(=O)C=CC2CCC2)S1(=O)=O	REAL250004921724	0	36	0.0	-13.24	291.67	4.45	-8.79
CC1=CC(C(=O)N2CCC(C)(C)S2(=O)=O)=CN1C	REAL250004921725	0	36	0.0	-18.62	286.06	4.00	-14.62
CCC1=CC=C(C(=O)N2CCC(C)(C)S2(=O)=O)C(F)=C1	REAL250004921726	0	38	0.0	-16.19	312.83	5.47	-10.72
C[NH+](C)CCSCC(=O)N1CCC(C)(C)S1(=O)=O	REAL250004921727	0	41	1.0	-42.95	332.28	4.44	-38.51
CC[N@@H+]1CCCC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921728	0	44	1.0	-33.76	316.03	4.82	-28.94
CC[N@H+]1CCCC(C(=O)N2CCC(C)(C)S2(=O)=O)C1	REAL250004921728	1	44	1.0	-36.08	325.27	4.73	-31.35
CC1(C)CCN(C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)S1(=O)=O	REAL250004921729	0	39	0.0	-13.77	317.82	6.04	-7.73
CC1=NC=C(C(=O)N2CCC(C)(C)S2(=O)=O)O1	REAL250004921730	0	31	0.0	-16.50	262.46	0.63	-15.87
CC1(C)CCN(C(=O)[C@H]2C[C@H](N3C=NN=C3)C2)S1(=O)=O	REAL250004921731	0	38	0.0	-17.09	306.41	5.80	-11.29
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004921732	0	34	-1.0	-47.62	295.67	0.90	-46.72
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004921733	0	39	-1.0	-47.28	322.30	4.00	-43.28
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004921734	0	37	-1.0	-49.35	308.47	3.60	-45.75
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004921735	0	30	-1.0	-46.03	286.48	3.24	-42.79
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004921736	0	29	-1.0	-48.90	275.05	1.40	-47.50
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004921737	0	30	-1.0	-46.58	292.68	2.87	-43.71
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004921738	0	27	-1.0	-51.31	262.50	1.07	-50.24
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)SC=C1	REAL250004921739	0	30	-1.0	-49.44	288.17	2.73	-46.71
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)S1	REAL250004921740	0	30	-1.0	-50.69	293.07	2.89	-47.80
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004921741	0	31	-1.0	-50.90	295.03	2.45	-48.45
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004921742	0	30	-1.0	-55.55	284.64	3.23	-52.32
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004921743	0	30	-1.0	-51.69	280.08	3.17	-48.52
CC(C)CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921744	0	32	-1.0	-46.07	280.67	2.10	-43.97
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004921745	0	36	-1.0	-47.99	304.62	3.33	-44.66
CCCCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921746	0	35	-1.0	-46.37	306.94	3.10	-43.27
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004921747	0	27	-1.0	-50.77	271.24	2.04	-48.73
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C=CO1	REAL250004921748	0	30	-1.0	-50.20	280.82	1.83	-48.37
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004921749	0	34	-1.0	-48.39	297.81	3.28	-45.11
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004921750	0	27	-1.0	-51.62	262.82	1.07	-50.55
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004921751	0	30	-1.0	-48.16	268.63	2.04	-46.12
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004921752	0	33	-1.0	-47.93	285.51	2.64	-45.29
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921753	0	33	-1.0	-50.48	296.13	3.79	-46.69
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004921754	0	39	-1.0	-46.53	329.06	4.18	-42.35
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004921755	0	30	-1.0	-49.63	286.49	3.24	-46.39
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004921756	0	27	-1.0	-49.86	271.27	2.10	-47.76
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921757	0	35	-1.0	-44.80	295.64	2.57	-42.23
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C=NN1C	REAL250004921758	0	33	-1.0	-50.97	300.03	1.31	-49.66
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=N1	REAL250004921759	0	32	-1.0	-55.20	297.52	1.88	-53.32
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=C1	REAL250004921760	0	33	-1.0	-52.39	301.49	3.84	-48.55
CCOCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921761	0	30	-1.0	-49.12	277.02	0.99	-48.13
CC(C)=CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921762	0	30	-1.0	-48.59	271.93	2.03	-46.56
CC(C)CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921763	0	35	-1.0	-46.60	303.01	2.83	-43.77
CN1C=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C=N1	REAL250004921764	0	30	-1.0	-50.38	284.49	0.87	-49.51
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004921765	0	34	-1.0	-47.42	296.46	3.20	-44.22
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=C(C)O1	REAL250004921766	0	33	-1.0	-50.63	302.72	2.66	-47.97
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004921767	0	28	-1.0	-49.44	286.32	1.84	-47.60
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921768	0	31	-1.0	-51.89	284.16	3.02	-48.87
COC(=O)NCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921769	0	31	-1.0	-43.37	291.95	-2.13	-45.50
CSC(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921770	0	30	-1.0	-48.65	284.06	1.79	-46.86
CCSCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921771	0	33	-1.0	-44.67	308.65	2.89	-41.78
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)O1	REAL250004921772	0	33	-1.0	-51.70	305.90	2.68	-49.02
CCC1=NNC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=C1	REAL250004921773	0	33	-1.0	-45.65	304.60	0.80	-44.85
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004921774	0	37	-1.0	-48.62	320.36	1.86	-46.76
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004921775	0	32	-1.0	-48.41	287.57	0.04	-48.37
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921776	0	32	-1.0	-44.97	296.56	2.45	-42.52
COCCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921777	0	33	-1.0	-48.04	297.62	0.61	-47.43
CCOC(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921778	0	33	-1.0	-49.76	297.24	1.69	-48.07
CCOCCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921779	0	36	-1.0	-48.05	319.47	1.57	-46.48
CC(C)OCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921780	0	36	-1.0	-45.08	318.25	1.55	-43.53
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921781	0	31	-1.0	-56.03	285.42	1.62	-54.41
CC(F)(F)CCS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004921782	0	34	-1.0	-49.63	308.69	2.57	-47.06
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C=C1	REAL250004921783	0	33	-1.0	-51.86	301.48	3.85	-48.01
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004921784	0	36	-1.0	-47.24	305.64	3.36	-43.88
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004921785	0	30	-1.0	-46.12	292.44	2.70	-43.42
CC1CC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921786	0	30	-1.0	-48.55	274.34	2.23	-46.32
CCCCC(CC)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921787	0	41	-1.0	-46.30	339.97	4.89	-41.41
CCC(CC)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921788	0	35	-1.0	-46.31	296.97	3.35	-42.96
CCCCCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921789	0	38	-1.0	-46.29	328.44	3.88	-42.41
CC(=O)NCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921790	0	33	-1.0	-53.66	303.24	-0.90	-54.56
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004921791	0	34	-1.0	-52.36	298.55	1.78	-50.58
CCOC1CC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921792	0	34	-1.0	-46.57	308.53	1.45	-45.12
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921793	0	31	-1.0	-43.05	286.47	1.77	-41.28
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921794	0	33	-1.0	-45.54	301.66	-0.70	-46.24
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)O1	REAL250004921795	0	30	-1.0	-51.82	284.41	1.90	-49.92
C=CCSCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921796	0	31	-1.0	-47.70	299.78	2.65	-45.05
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)OC=C1	REAL250004921797	0	30	-1.0	-51.48	280.39	1.72	-49.76
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)N1C	REAL250004921798	0	34	-1.0	-52.43	304.31	3.52	-48.91
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004921799	0	33	-1.0	-46.80	304.61	2.67	-44.13
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921800	0	32	-1.0	-46.10	301.24	1.93	-44.17
CC(F)(F)CCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004921801	0	37	-1.0	-49.76	321.96	3.04	-46.72
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004921802	0	33	-1.0	-46.49	304.85	1.74	-44.75
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921803	0	33	-1.0	-55.25	300.03	0.84	-54.41
CC(C)SCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921804	0	33	-1.0	-48.12	305.24	2.72	-45.40
CSCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921805	0	27	-1.0	-47.64	265.51	1.20	-46.44
CCC(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921806	0	32	-1.0	-47.12	281.12	2.07	-45.05
CSCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921807	0	30	-1.0	-44.51	287.18	2.01	-42.50
CC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921808	0	32	-1.0	-47.36	282.88	1.98	-45.38
CCCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921809	0	32	-1.0	-46.48	285.44	2.32	-44.16
CCCCCCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921810	0	41	-1.0	-46.24	349.94	4.66	-41.58
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004921811	0	30	-1.0	-46.86	273.38	2.31	-44.55
CCCSCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921812	0	33	-1.0	-47.46	308.47	2.89	-44.57
CC(=CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1CC1	REAL250004921813	0	34	-1.0	-48.64	300.04	3.47	-45.17
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004921814	0	34	-1.0	-50.29	297.88	3.34	-46.95
COC(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921815	0	30	-1.0	-49.37	275.39	0.74	-48.63
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=C1	REAL250004921816	0	33	-1.0	-47.24	300.95	1.91	-45.33
CCOC(CC)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921817	0	36	-1.0	-48.80	318.27	2.55	-46.25
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921818	0	36	-1.0	-48.12	315.11	3.58	-44.54
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004921819	0	29	-1.0	-61.65	283.97	-2.13	-63.78
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921820	0	37	-1.0	-50.17	328.68	3.30	-46.87
COC(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921821	0	30	-1.0	-49.37	275.39	0.74	-48.63
CC(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1CC1	REAL250004921822	0	36	-1.0	-46.17	310.34	3.55	-42.62
CC(C)OCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921823	0	33	-1.0	-49.39	297.29	1.73	-47.66
C=CCCOCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921824	0	34	-1.0	-48.73	311.33	2.36	-46.37
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004921825	0	31	-1.0	-43.77	282.99	-1.66	-45.43
CCCOCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921826	0	33	-1.0	-49.02	298.52	1.79	-47.23
COCCCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921827	0	36	-1.0	-46.05	319.12	1.39	-44.66
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921828	0	37	-1.0	-49.58	331.56	3.05	-46.53
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)S1	REAL250004921829	0	29	-1.0	-49.01	288.17	0.94	-48.07
CCC(OC)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921830	0	33	-1.0	-48.07	296.45	1.60	-46.47
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921831	0	30	-1.0	-46.36	279.01	1.33	-45.03
CN1C=C(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)C=N1	REAL250004921832	0	33	-1.0	-49.85	305.27	1.55	-48.30
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921833	0	35	-1.0	-48.15	297.10	2.46	-45.69
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004921834	0	39	-1.0	-47.78	315.41	3.73	-44.05
COC(C)CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921835	0	33	-1.0	-48.32	295.26	1.32	-47.00
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004921836	0	37	-1.0	-46.59	309.47	1.28	-45.31
CCCC(C)CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921837	0	38	-1.0	-46.00	320.39	3.52	-42.48
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921838	0	41	-1.0	-46.15	337.55	4.03	-42.12
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004921839	0	34	-1.0	-45.84	295.63	0.93	-44.91
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004921840	0	26	-1.0	-53.72	265.79	-0.02	-53.74
CCC=C(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921841	0	33	-1.0	-49.79	293.29	2.90	-46.89
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)N=CO1	REAL250004921842	0	29	-1.0	-52.36	276.90	-1.59	-53.95
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004921843	0	36	-1.0	-48.92	304.84	3.17	-45.75
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004921844	0	26	-1.0	-52.30	257.33	-2.41	-54.71
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004921845	0	37	-1.0	-47.71	318.34	3.98	-43.73
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921846	0	41	-1.0	-46.68	340.68	4.01	-42.67
CCC(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)C(C)C	REAL250004921847	0	41	-1.0	-46.82	330.81	3.75	-43.07
COCC(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921848	0	33	-1.0	-44.90	295.83	0.53	-44.37
C=CCOCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921849	0	31	-1.0	-49.38	289.93	1.57	-47.81
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921850	0	33	-1.0	-51.29	302.62	1.44	-49.85
CCN1C=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C=N1	REAL250004921851	0	33	-1.0	-50.46	306.01	1.74	-48.72
CCCCOCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921852	0	36	-1.0	-48.88	320.02	2.57	-46.31
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004921853	0	37	-1.0	-45.94	313.36	1.61	-44.33
CSCC(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921854	0	33	-1.0	-44.90	305.59	2.57	-42.33
C=CCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921855	0	30	-1.0	-46.07	276.76	2.10	-43.97
CC1CCCC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004921856	0	39	-1.0	-48.26	325.46	3.92	-44.34
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004921857	0	33	-1.0	-46.50	295.56	3.10	-43.40
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921858	0	35	-1.0	-46.42	297.02	2.60	-43.82
CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C(C)(C)C	REAL250004921859	0	38	-1.0	-45.54	308.90	2.91	-42.63
COC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921860	0	33	-1.0	-50.69	288.90	1.18	-49.51
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004921861	0	35	-1.0	-44.96	295.86	1.06	-43.90
CCCC(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921862	0	35	-1.0	-47.34	302.62	2.83	-44.51
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)N=NN1C	REAL250004921863	0	32	-1.0	-53.46	295.11	-0.18	-53.64
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921864	0	38	-1.0	-46.86	319.17	3.22	-43.64
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004921865	0	31	-1.0	-47.35	277.98	2.54	-44.81
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)N=CO1	REAL250004921866	0	32	-1.0	-52.66	296.81	-0.85	-53.51
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004921867	0	34	-1.0	-46.57	296.66	0.80	-45.77
CC1CCC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004921868	0	39	-1.0	-48.27	318.93	3.73	-44.54
CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1=CC=CO1	REAL250004921869	0	33	-1.0	-50.05	303.30	2.96	-47.09
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004921870	0	33	-1.0	-47.20	290.35	2.84	-44.36
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921871	0	38	-1.0	-45.03	309.86	3.05	-41.98
CCC=CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921872	0	30	-1.0	-48.81	277.12	2.15	-46.66
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921873	0	32	-1.0	-48.07	291.28	2.02	-46.05
CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1CCCC1	REAL250004921874	0	39	-1.0	-48.14	324.34	3.92	-44.22
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004921875	0	33	-1.0	-49.53	295.51	2.75	-46.78
CC1=CSC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921876	0	30	-1.0	-49.62	288.13	2.68	-46.94
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)O1	REAL250004921877	0	33	-1.0	-52.31	302.30	2.54	-49.77
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004921878	0	36	-1.0	-46.71	312.17	3.62	-43.09
C=CCOCCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921879	0	37	-1.0	-48.22	332.38	2.15	-46.07
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004921880	0	29	-1.0	-49.21	270.20	0.63	-48.58
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004921881	0	29	-1.0	-41.65	282.08	1.93	-39.72
CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1CC1	REAL250004921882	0	33	-1.0	-46.70	292.94	2.89	-43.81
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004921883	0	33	-1.0	-47.65	304.59	2.51	-45.14
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921884	0	41	-1.0	-46.78	331.09	3.77	-43.01
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921885	0	32	-1.0	-53.78	291.95	1.90	-51.88
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCC1	REAL250004921886	0	36	-1.0	-49.68	306.19	3.07	-46.61
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004921887	0	39	-1.0	-48.14	324.66	4.37	-43.77
CCOCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921888	0	33	-1.0	-44.74	297.97	0.81	-43.93
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004921889	0	37	-1.0	-46.20	319.14	1.58	-44.62
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004921890	0	33	-1.0	-48.80	287.81	2.57	-46.23
C=CCCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921891	0	33	-1.0	-46.41	298.25	2.88	-43.53
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004921892	0	37	-1.0	-49.90	318.25	3.98	-45.92
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004921893	0	30	-1.0	-42.51	282.42	2.23	-40.28
CCCC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004921894	0	36	-1.0	-49.94	316.84	3.51	-46.43
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921895	0	41	-1.0	-49.52	328.97	3.42	-46.10
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004921896	0	31	-1.0	-50.55	280.50	2.68	-47.87
CN1C=CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=C1	REAL250004921897	0	31	-1.0	-56.27	289.25	2.70	-53.57
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004921898	0	31	-1.0	-50.28	281.62	2.76	-47.52
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004921899	0	37	-1.0	-50.52	316.58	2.62	-47.90
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004921900	0	34	-1.0	-50.34	297.16	0.93	-49.41
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)COC1	REAL250004921901	0	34	-1.0	-48.87	297.65	0.68	-48.19
COCC(C)CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921902	0	36	-1.0	-47.20	313.61	1.22	-45.98
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004921903	0	32	-1.0	-47.64	297.29	1.97	-45.67
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004921904	0	34	-1.0	-47.44	301.53	-0.67	-48.11
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921905	0	32	-1.0	-47.95	291.33	1.98	-45.97
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921906	0	36	-1.0	-48.09	306.63	3.35	-44.74
CC=C(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921907	0	30	-1.0	-49.82	272.88	2.15	-47.67
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004921908	0	34	-1.0	-49.17	300.28	3.48	-45.69
CCC(CC)CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921909	0	38	-1.0	-46.76	316.93	3.37	-43.39
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004921910	0	29	-1.0	-44.41	281.47	1.45	-42.96
CCCC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCC1	REAL250004921911	0	39	-1.0	-50.17	327.06	3.86	-46.31
CCC(=CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC	REAL250004921912	0	36	-1.0	-47.93	312.13	3.50	-44.43
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=C1	REAL250004921913	0	32	-1.0	-49.10	296.51	2.04	-47.06
CC1CCC(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004921914	0	39	-1.0	-46.96	325.77	4.00	-42.96
CC1CCC(=CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004921915	0	37	-1.0	-49.57	317.76	3.98	-45.59
CC(C)C1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004921916	0	36	-1.0	-49.99	308.30	3.13	-46.86
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004921917	0	31	-1.0	-43.39	287.23	2.35	-41.04
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004921918	0	32	-1.0	-50.58	297.85	1.96	-48.62
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004921918	1	32	-1.0	-52.39	298.47	1.57	-50.82
CC1CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004921919	0	33	-1.0	-48.11	290.17	2.71	-45.40
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004921920	0	30	-1.0	-48.47	272.66	2.24	-46.23
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=C1	REAL250004921921	0	33	-1.0	-52.85	305.52	2.57	-50.28
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921922	0	37	-1.0	-46.32	323.48	4.42	-41.90
CSC=CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921923	0	28	-1.0	-47.91	278.10	1.68	-46.23
CCC1CCC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)O1	REAL250004921924	0	37	-1.0	-52.12	320.69	2.80	-49.32
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCCC1	REAL250004921925	0	39	-1.0	-47.73	318.11	4.47	-43.26
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004921926	0	37	-1.0	-47.70	324.28	4.36	-43.34
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004921927	0	33	-1.0	-47.87	289.58	2.71	-45.16
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)N=C1	REAL250004921928	0	32	-1.0	-54.49	297.36	1.92	-52.57
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)O1	REAL250004921929	0	33	-1.0	-49.98	305.12	2.71	-47.27
CCCC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C(C)C	REAL250004921930	0	41	-1.0	-46.43	335.15	4.66	-41.77
CCCC(CCC)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921931	0	41	-1.0	-46.81	340.17	4.85	-41.96
COCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921932	0	36	-1.0	-45.42	314.48	1.18	-44.24
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004921933	0	30	-1.0	-48.75	283.21	1.89	-46.86
CSC(C)CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921934	0	33	-1.0	-48.55	303.00	2.56	-45.99
COCCC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004921935	0	37	-1.0	-48.84	329.02	1.81	-47.03
CCC(SC)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921936	0	33	-1.0	-45.30	304.88	2.50	-42.80
CC(F)(F)CCS(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004921937	0	37	-1.0	-50.67	319.64	2.80	-47.87
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004921938	0	34	-1.0	-50.85	296.69	2.04	-48.81
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCC1	REAL250004921939	0	34	-1.0	-50.68	298.72	3.35	-47.33
CCC(C)OCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921940	0	36	-1.0	-49.76	318.06	2.53	-47.23
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004921941	0	33	-1.0	-47.90	289.56	2.71	-45.19
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004921942	0	37	-1.0	-50.31	310.97	3.58	-46.73
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004921943	0	31	-1.0	-49.56	279.41	-0.12	-49.68
CC1CCCC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921944	0	36	-1.0	-48.81	306.25	3.26	-45.55
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921945	0	36	-1.0	-50.01	311.32	2.12	-47.89
C#CCCCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921946	0	34	-1.0	-46.51	312.72	3.62	-42.89
COCC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004921947	0	34	-1.0	-51.45	303.52	1.99	-49.46
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)OC=N1	REAL250004921948	0	29	-1.0	-48.52	275.17	-1.65	-50.17
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)O1	REAL250004921949	0	32	-1.0	-49.21	297.17	-0.91	-50.12
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004921950	0	26	-1.0	-40.84	274.28	1.94	-38.90
CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=C1CCCC1	REAL250004921951	0	37	-1.0	-50.68	315.29	4.13	-46.55
C#CCOCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921952	0	32	-1.0	-45.57	303.76	1.35	-44.22
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921953	0	41	-1.0	-46.98	329.50	3.73	-43.25
CC1CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCO1	REAL250004921954	0	37	-1.0	-47.75	316.85	1.67	-46.08
CC1CCC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004921955	0	36	-1.0	-48.07	307.14	3.28	-44.79
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004921956	0	30	-1.0	-47.04	287.50	1.78	-45.26
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004921957	0	28	-1.0	-43.98	269.99	1.19	-42.79
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921958	0	38	-1.0	-48.88	313.04	2.94	-45.94
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004921959	0	35	-1.0	-51.04	308.94	1.37	-49.67
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004921960	0	32	-1.0	-49.36	287.15	0.96	-48.40
COC(=O)C1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004921961	0	33	-1.0	-46.69	305.51	2.49	-44.20
CC#CCCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921962	0	34	-1.0	-48.91	313.05	3.79	-45.12
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004921963	0	34	-1.0	-45.23	295.91	0.57	-44.66
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004921964	0	34	-1.0	-48.07	296.10	3.21	-44.86
COC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCC1	REAL250004921965	0	34	-1.0	-47.70	297.05	1.00	-46.70
CC(=O)NCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921966	0	30	-1.0	-44.99	281.10	-1.54	-46.53
CC1=NSC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921967	0	29	-1.0	-43.78	282.17	1.30	-42.48
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004921968	0	37	-1.0	-50.55	310.67	1.42	-49.13
C#CCCCCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921969	0	37	-1.0	-48.07	334.22	4.40	-43.67
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004921970	0	39	-1.0	-48.15	326.68	3.79	-44.36
COC(C)CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921971	0	36	-1.0	-47.78	317.16	1.38	-46.40
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921972	0	38	-1.0	-46.55	315.03	3.23	-43.32
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921973	0	34	-1.0	-48.85	306.80	1.14	-47.71
C=CCC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCC1	REAL250004921974	0	37	-1.0	-47.96	317.94	4.31	-43.65
COC1(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCC1	REAL250004921975	0	37	-1.0	-49.86	315.66	1.74	-48.12
CC1OCCCC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921976	0	37	-1.0	-45.11	312.49	1.60	-43.51
C#CCCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921977	0	31	-1.0	-48.01	291.23	2.84	-45.17
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004921978	0	33	-1.0	-46.56	293.38	2.77	-43.79
CCC(C)CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921979	0	35	-1.0	-46.21	298.90	2.77	-43.44
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004921980	0	39	-1.0	-48.45	317.98	3.62	-44.83
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921981	0	30	-1.0	-48.51	274.34	2.23	-46.28
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004921982	0	32	-1.0	-51.29	297.50	2.16	-49.13
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004921983	0	34	-1.0	-47.71	309.83	0.53	-47.18
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=CO1	REAL250004921984	0	30	-1.0	-51.70	284.72	1.90	-49.80
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004921985	0	30	-1.0	-54.27	281.54	0.20	-54.07
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921986	0	39	-1.0	-48.25	321.34	3.79	-44.46
CC1CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CO1	REAL250004921987	0	34	-1.0	-44.70	297.81	0.88	-43.82
CC(C)C(F)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921988	0	32	-1.0	-46.72	288.98	2.09	-44.63
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921989	0	33	-1.0	-46.57	300.82	2.18	-44.39
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004921990	0	37	-1.0	-50.88	311.05	3.97	-46.91
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004921991	0	30	-1.0	-48.08	283.20	1.72	-46.36
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004921992	0	32	-1.0	-46.16	298.65	0.51	-45.65
COC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C(C)C	REAL250004921993	0	36	-1.0	-48.84	314.54	2.14	-46.70
CN1CCC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1=O	REAL250004921994	0	34	-1.0	-54.90	304.44	0.73	-54.17
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004921995	0	39	-1.0	-48.86	321.14	3.64	-45.22
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004921996	0	34	-1.0	-43.88	302.86	-1.18	-45.06
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004921997	0	33	-1.0	-46.97	292.42	2.68	-44.29
CCC1=NC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=CO1	REAL250004921998	0	32	-1.0	-52.04	300.80	-0.91	-52.95
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004921999	0	30	-1.0	-48.55	274.35	2.23	-46.32
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004922000	0	37	-1.0	-48.80	314.60	3.90	-44.90
CC(=O)CCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922001	0	34	-1.0	-55.28	308.64	2.23	-53.05
CC1CCCC1CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922002	0	39	-1.0	-47.53	320.04	3.78	-43.75
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004922003	0	28	-1.0	-48.72	270.92	1.07	-47.65
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004922004	0	33	-1.0	-49.53	292.50	2.75	-46.78
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004922005	0	30	-1.0	-46.48	275.60	2.10	-44.38
CCOCC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004922006	0	37	-1.0	-51.58	325.37	2.97	-48.61
CC1CC(C)C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)O1	REAL250004922007	0	37	-1.0	-51.95	313.99	2.94	-49.01
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922008	0	41	-1.0	-49.07	334.54	3.71	-45.36
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004922009	0	30	-1.0	-47.52	285.58	2.45	-45.07
CCCCC(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922010	0	38	-1.0	-47.16	324.10	3.62	-43.54
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922011	0	29	-1.0	-42.76	274.03	-0.07	-42.83
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004922012	0	37	-1.0	-48.08	308.22	1.57	-46.51
COC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922013	0	36	-1.0	-49.41	304.50	1.84	-47.57
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004922014	0	26	-1.0	-50.05	266.52	0.12	-49.93
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922015	0	33	-1.0	-38.95	294.92	2.18	-36.77
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922016	0	36	-1.0	-46.76	305.90	1.05	-45.71
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C=CO1	REAL250004922017	0	33	-1.0	-50.73	302.30	2.61	-48.12
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004922018	0	37	-1.0	-48.28	313.29	1.63	-46.65
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C=CN1C	REAL250004922019	0	34	-1.0	-56.65	304.45	3.12	-53.53
CC1COCCC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922020	0	37	-1.0	-47.28	312.28	1.42	-45.86
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=NS1	REAL250004922021	0	29	-1.0	-52.47	287.01	1.33	-51.14
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004922022	0	29	-1.0	-45.63	276.61	1.81	-43.82
CC=C(CC)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922023	0	33	-1.0	-50.10	293.84	2.84	-47.26
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004922024	0	32	-1.0	-49.43	289.58	0.20	-49.23
COC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1CC1	REAL250004922025	0	34	-1.0	-50.24	302.70	2.32	-47.92
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=CC=N1	REAL250004922026	0	32	-1.0	-47.86	296.85	2.01	-45.85
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004922027	0	32	-1.0	-43.72	292.50	2.16	-41.56
COC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCCC1	REAL250004922028	0	37	-1.0	-48.18	312.07	1.58	-46.60
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004922029	0	34	-1.0	-46.73	297.16	0.88	-45.85
CSC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004922030	0	31	-1.0	-47.04	297.45	2.62	-44.42
CCC(C)CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922031	0	38	-1.0	-46.60	321.24	3.49	-43.11
CCC1OCCC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922032	0	37	-1.0	-47.87	313.98	1.54	-46.33
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922033	0	34	-1.0	-47.49	302.00	0.75	-46.74
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004922034	0	36	-1.0	-47.96	304.26	3.04	-44.92
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=CS1	REAL250004922035	0	30	-1.0	-51.31	293.10	2.85	-48.46
CC1=COC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=C1C	REAL250004922036	0	33	-1.0	-51.78	301.73	2.39	-49.39
CC(F)(F)CCS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004922037	0	27	-1.0	-47.38	266.77	0.38	-47.00
COCC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCC1	REAL250004922038	0	37	-1.0	-51.33	318.98	2.19	-49.14
CN1N=CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=N1	REAL250004922039	0	29	-1.0	-49.82	278.83	-0.79	-50.61
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922040	0	33	-1.0	-52.49	306.68	2.51	-49.98
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004922041	0	37	-1.0	-47.43	312.82	3.56	-43.87
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C=CS1	REAL250004922042	0	30	-1.0	-49.73	289.38	2.78	-46.95
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004922043	0	37	-1.0	-47.00	314.06	4.05	-42.95
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922044	0	33	-1.0	-48.70	295.75	2.99	-45.71
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004922045	0	27	-1.0	-46.24	265.96	1.71	-44.53
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004922046	0	39	-1.0	-49.02	321.51	3.67	-45.35
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004922047	0	27	-1.0	-45.74	278.66	1.61	-44.13
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922048	0	39	-1.0	-48.83	334.66	4.29	-44.54
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922049	0	35	-1.0	-45.96	310.47	1.37	-44.59
CC(C)CCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922050	0	38	-1.0	-46.55	324.51	3.60	-42.95
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004922051	0	26	-1.0	-52.08	265.06	0.52	-51.56
CCC1CCCC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922052	0	39	-1.0	-49.12	321.73	3.79	-45.33
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922053	0	32	-1.0	-51.71	303.03	2.24	-49.47
CCC(C)=CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922054	0	33	-1.0	-48.27	293.62	2.80	-45.47
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004922055	0	35	-1.0	-50.89	312.16	1.45	-49.44
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922056	0	39	-1.0	-48.89	319.28	4.01	-44.88
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922057	0	33	-1.0	-47.13	291.64	2.37	-44.76
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004922058	0	31	-1.0	-47.85	297.56	2.90	-44.95
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004922059	0	34	-1.0	-48.97	306.64	3.80	-45.17
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=N1	REAL250004922060	0	32	-1.0	-49.99	300.64	0.04	-49.95
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922061	0	36	-1.0	-47.85	312.03	3.07	-44.78
CCC1CC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922062	0	33	-1.0	-47.82	290.28	2.94	-44.88
CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C(C)(F)F	REAL250004922063	0	32	-1.0	-52.06	290.55	2.19	-49.87
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922064	0	32	-1.0	-42.93	295.85	0.78	-42.15
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004922065	0	30	-1.0	-49.97	284.80	2.05	-47.92
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004922066	0	34	-1.0	-48.16	303.90	3.41	-44.75
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004922067	0	31	-1.0	-54.20	290.42	2.36	-51.84
CC1=CSC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=C1	REAL250004922068	0	30	-1.0	-50.10	292.90	2.76	-47.34
CCCC(OC)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922069	0	36	-1.0	-48.32	318.03	2.35	-45.97
CN1C=CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=N1	REAL250004922070	0	30	-1.0	-58.00	283.94	0.83	-57.17
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922071	0	36	-1.0	-48.55	317.24	3.77	-44.78
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004922072	0	26	-1.0	-48.26	266.23	0.23	-48.03
COC(C)(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1CC1	REAL250004922073	0	37	-1.0	-46.63	311.65	1.60	-45.03
CC1=NC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=C(C)O1	REAL250004922074	0	32	-1.0	-52.70	297.30	-0.89	-53.59
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004922075	0	36	-1.0	-46.55	317.06	3.88	-42.67
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004922076	0	39	-1.0	-44.81	319.34	3.82	-40.99
CC1CC1CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922077	0	33	-1.0	-47.16	294.76	2.98	-44.18
CN1C=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)N=N1	REAL250004922078	0	29	-1.0	-52.61	279.44	-0.64	-53.25
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922079	0	30	-1.0	-50.11	279.19	2.69	-47.42
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922080	0	34	-1.0	-46.50	306.33	3.06	-43.44
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004922081	0	31	-1.0	-45.24	282.67	0.08	-45.16
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004922082	0	33	-1.0	-46.65	301.94	2.89	-43.76
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004922083	0	36	-1.0	-48.57	306.41	3.22	-45.35
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004922084	0	39	-1.0	-46.16	320.16	3.80	-42.36
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004922085	0	36	-1.0	-51.58	327.80	3.62	-47.96
CCOC1CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004922086	0	37	-1.0	-47.43	324.38	2.01	-45.42
CC1CC=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004922087	0	37	-1.0	-50.29	316.66	3.98	-46.31
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)N=N1	REAL250004922088	0	31	-1.0	-53.16	292.60	0.78	-52.38
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004922089	0	35	-1.0	-52.14	300.51	1.22	-50.92
CC(C)CCCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922090	0	41	-1.0	-46.26	346.01	4.39	-41.87
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004922091	0	37	-1.0	-47.67	310.10	1.68	-45.99
CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1CCC1	REAL250004922092	0	36	-1.0	-47.48	309.30	3.40	-44.08
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922093	0	33	-1.0	-58.18	302.37	1.48	-56.70
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922094	0	41	-1.0	-47.76	337.19	4.04	-43.72
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)N(C)N=C1	REAL250004922095	0	33	-1.0	-46.67	297.39	1.98	-44.69
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004922096	0	29	-1.0	-42.88	281.92	1.91	-40.97
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004922097	0	35	-1.0	-48.61	300.88	3.51	-45.10
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004922098	0	37	-1.0	-47.76	311.75	3.96	-43.80
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004922099	0	31	-1.0	-48.97	285.41	3.03	-45.94
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004922100	0	30	-1.0	-47.27	283.57	2.41	-44.86
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004922101	0	31	-1.0	-48.60	287.93	2.83	-45.77
CC1CCCCC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922102	0	39	-1.0	-46.73	314.30	3.64	-43.09
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004922103	0	30	-1.0	-52.43	277.35	2.33	-50.10
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922104	0	36	-1.0	-46.58	309.40	2.89	-43.69
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004922105	0	37	-1.0	-48.18	318.03	3.91	-44.27
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=N1	REAL250004922106	0	33	-1.0	-58.25	305.25	1.69	-56.56
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004922107	0	27	-1.0	-46.36	259.63	1.61	-44.75
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004922108	0	37	-1.0	-49.09	321.35	4.04	-45.05
COC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004922109	0	31	-1.0	-46.84	283.06	0.79	-46.05
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004922110	0	32	-1.0	-46.20	289.22	1.73	-44.47
COCC1(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004922111	0	37	-1.0	-47.38	326.15	1.84	-45.54
CN1C=CC(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)=N1	REAL250004922112	0	33	-1.0	-56.39	304.49	1.52	-54.87
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004922113	0	33	-1.0	-50.96	293.03	2.96	-48.00
COC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)O1	REAL250004922114	0	31	-1.0	-48.58	295.48	1.54	-47.04
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004922115	0	33	-1.0	-47.18	306.30	2.84	-44.34
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004922116	0	30	-1.0	-51.17	276.85	2.64	-48.53
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004922117	0	39	-1.0	-47.85	325.46	3.93	-43.92
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004922118	0	37	-1.0	-49.39	322.63	4.30	-45.09
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004922119	0	32	-1.0	-49.83	289.23	0.76	-49.07
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922120	0	38	-1.0	-48.50	318.60	3.23	-45.27
CC(=CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)C(C)(C)C	REAL250004922121	0	39	-1.0	-49.01	326.16	3.67	-45.34
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004922122	0	34	-1.0	-47.55	294.93	3.32	-44.23
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004922123	0	37	-1.0	-48.12	311.70	3.88	-44.24
CC1=C(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)OC=C1	REAL250004922124	0	33	-1.0	-49.54	303.76	2.53	-47.01
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004922125	0	36	-1.0	-49.05	305.89	2.99	-46.06
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922126	0	37	-1.0	-51.77	312.89	2.89	-48.88
CC(F)(F)CCS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004922127	0	30	-1.0	-54.48	290.03	1.30	-53.18
CCCC=CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922128	0	33	-1.0	-48.61	298.62	2.92	-45.69
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004922129	0	29	-1.0	-58.28	280.48	1.34	-56.94
CC1=COC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922130	0	30	-1.0	-51.32	281.68	1.73	-49.59
COCC(OC)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922131	0	34	-1.0	-47.76	305.89	0.19	-47.57
COC1CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004922132	0	34	-1.0	-47.48	302.55	1.04	-46.44
CCOC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1CC1	REAL250004922133	0	37	-1.0	-50.41	326.57	3.53	-46.88
CC(CF)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922134	0	29	-1.0	-42.22	268.97	1.55	-40.67
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004922135	0	29	-1.0	-51.70	285.94	0.93	-50.77
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004922136	0	29	-1.0	-46.14	274.88	-2.63	-48.77
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922137	0	33	-1.0	-47.12	304.37	3.33	-43.79
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922137	1	34	0.0	-43.29	307.79	3.84	-39.45
CCOC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCC1	REAL250004922138	0	37	-1.0	-48.28	318.98	1.96	-46.32
COC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1CCC1	REAL250004922139	0	37	-1.0	-49.06	321.49	2.96	-46.10
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004922140	0	32	-1.0	-48.00	288.50	0.91	-47.09
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004922141	0	34	-1.0	-48.00	296.87	3.39	-44.61
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004922142	0	34	-1.0	-48.42	301.10	3.41	-45.01
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922143	0	33	-1.0	-50.60	304.43	1.66	-48.94
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922144	0	29	-1.0	-45.31	276.56	1.09	-44.22
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922145	0	32	-1.0	-45.53	298.04	1.83	-43.70
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004922146	0	30	-1.0	-51.68	280.94	2.01	-49.67
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004922147	0	37	-1.0	-50.60	312.04	3.88	-46.72
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922148	0	36	-1.0	-51.05	310.75	2.11	-48.94
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004922149	0	37	-1.0	-49.13	321.20	4.21	-44.92
CC1C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1C1CC1	REAL250004922150	0	37	-1.0	-48.80	314.94	4.26	-44.54
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004922151	0	37	-1.0	-49.59	316.08	3.83	-45.76
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922152	0	36	-1.0	-44.91	314.15	2.51	-42.40
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004922153	0	28	-1.0	-52.91	270.96	0.17	-52.74
CC1CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C(C)O1	REAL250004922154	0	37	-1.0	-45.65	314.66	1.50	-44.15
COCC=CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922155	0	31	-1.0	-49.74	289.38	0.43	-49.31
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004922156	0	28	-1.0	-44.09	283.63	1.60	-42.49
CC1=CON=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922157	0	29	-1.0	-53.53	275.80	0.97	-52.56
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922158	0	37	-1.0	-49.40	322.06	4.26	-45.14
CN1N=NC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=N1	REAL250004922159	0	28	-1.0	-51.54	273.75	-1.25	-52.79
CC1=NC=C(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)O1	REAL250004922160	0	32	-1.0	-49.79	299.87	-0.65	-50.44
CC1=COC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=C1	REAL250004922161	0	30	-1.0	-51.40	284.40	1.77	-49.63
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004922162	0	34	-1.0	-60.78	301.44	0.25	-60.53
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922163	0	33	-1.0	-48.37	298.36	-1.44	-49.81
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)NC=N1	REAL250004922164	0	30	-1.0	-48.80	279.20	1.09	-47.71
CCCC(CC)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922165	0	38	-1.0	-47.11	320.04	3.53	-43.58
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004922166	0	35	-1.0	-50.58	317.90	4.51	-46.07
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004922167	0	37	-1.0	-47.27	310.64	3.81	-43.46
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004922168	0	34	-1.0	-46.32	303.60	-0.73	-47.05
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004922169	0	37	-1.0	-47.21	326.95	4.57	-42.64
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922170	0	36	-1.0	-44.46	304.30	2.96	-41.50
CC(F)(F)CCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004922171	0	31	-1.0	-50.03	287.39	1.77	-48.26
CC1COC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004922172	0	34	-1.0	-51.08	299.25	1.85	-49.23
C=C1CCC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004922173	0	37	-1.0	-47.27	316.98	3.75	-43.52
CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1CCCO1	REAL250004922174	0	37	-1.0	-48.52	310.80	2.47	-46.05
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004922175	0	37	-1.0	-48.87	312.64	4.01	-44.86
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004922176	0	34	-1.0	-48.41	297.13	3.71	-44.70
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922177	0	33	-1.0	-54.75	307.92	2.22	-52.53
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922178	0	37	-1.0	-48.45	314.74	3.64	-44.81
C#CCSCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922179	0	29	-1.0	-48.85	292.75	2.62	-46.23
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004922180	0	28	-1.0	-57.88	271.55	0.47	-57.41
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004922181	0	33	-1.0	-46.65	290.87	2.31	-44.34
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922182	0	37	-1.0	-45.84	324.45	2.11	-43.73
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004922183	0	29	-1.0	-46.07	277.44	1.16	-44.91
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004922184	0	31	-1.0	-44.75	293.39	0.92	-43.83
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004922185	0	34	-1.0	-50.54	298.42	3.35	-47.19
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004922186	0	37	-1.0	-47.36	314.44	3.91	-43.45
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004922187	0	34	-1.0	-48.55	297.84	3.08	-45.47
CCCCC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004922188	0	39	-1.0	-50.32	338.34	4.29	-46.03
CC1=CC(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)=NO1	REAL250004922189	0	32	-1.0	-54.45	298.62	1.95	-52.50
CC1=NOC(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)=C1	REAL250004922190	0	32	-1.0	-48.15	299.39	1.94	-46.21
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922191	0	36	-1.0	-45.36	312.32	3.29	-42.07
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922192	0	37	-1.0	-46.57	318.72	1.68	-44.89
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922193	0	34	-1.0	-47.52	302.00	0.75	-46.77
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004922194	0	27	-1.0	-45.53	268.93	1.18	-44.35
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004922195	0	34	-1.0	-47.65	297.61	3.06	-44.59
CC(C)C1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)COC1	REAL250004922196	0	37	-1.0	-49.20	310.08	1.04	-48.16
CN1C=C(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)N=N1	REAL250004922197	0	32	-1.0	-59.36	298.49	0.31	-59.05
C[C@@H](C(=O)[N-]S(=O)(=O)CCC(C)(F)F)N1C=NN=N1	REAL250004922198	0	31	-1.0	-39.12	288.74	0.38	-38.74
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922199	0	33	-1.0	-48.04	302.06	-0.91	-48.95
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004922200	0	35	-1.0	-48.58	304.32	1.61	-46.97
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004922201	0	39	-1.0	-46.75	335.58	4.25	-42.50
COC1CCCC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922202	0	37	-1.0	-52.91	317.73	1.93	-50.98
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004922203	0	37	-1.0	-48.08	307.00	3.75	-44.33
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004922204	0	35	-1.0	-49.27	302.96	1.69	-47.58
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004922205	0	36	-1.0	-46.72	311.91	3.46	-43.26
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004922206	0	30	-1.0	-51.47	273.62	2.14	-49.33
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922207	0	32	-1.0	-46.70	298.59	1.72	-44.98
COC1(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004922208	0	34	-1.0	-50.62	303.10	2.26	-48.36
CC1=NSC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=C1	REAL250004922209	0	29	-1.0	-45.74	287.82	1.31	-44.43
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004922210	0	30	-1.0	-48.71	280.93	2.36	-46.35
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004922211	0	32	-1.0	-42.46	287.87	2.06	-40.40
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004922212	0	32	-1.0	-50.43	288.51	1.92	-48.51
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004922213	0	33	-1.0	-49.27	296.88	2.92	-46.35
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922214	0	36	-1.0	-46.57	319.87	3.54	-43.03
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004922215	0	28	-1.0	-43.08	273.98	1.98	-41.10
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004922216	0	31	-1.0	-48.35	293.04	1.94	-46.41
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004922217	0	28	-1.0	-54.88	269.94	1.82	-53.06
C=C(C)CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922218	0	33	-1.0	-46.17	298.40	2.77	-43.40
CCC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C(C)C	REAL250004922219	0	38	-1.0	-45.55	312.85	3.90	-41.65
CC(=CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)C(C)C	REAL250004922220	0	36	-1.0	-48.52	310.13	3.26	-45.26
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004922221	0	32	-1.0	-45.51	298.84	1.95	-43.56
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004922222	0	35	-1.0	-49.62	306.27	1.68	-47.94
CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=C1CC1	REAL250004922223	0	31	-1.0	-50.35	287.34	3.11	-47.24
CCC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)OC=N1	REAL250004922224	0	32	-1.0	-48.76	296.67	-0.91	-49.67
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)N=CS1	REAL250004922225	0	29	-1.0	-53.30	282.83	0.74	-52.56
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004922226	0	39	-1.0	-49.01	324.84	3.48	-45.53
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004922227	0	30	-1.0	-48.08	275.81	2.16	-45.92
CCC(F)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922228	0	29	-1.0	-45.70	270.41	1.58	-44.12
CC1CC(C)(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004922229	0	36	-1.0	-48.46	304.38	2.92	-45.54
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922230	0	34	-1.0	-56.47	307.20	2.39	-54.08
C#CC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCCC1	REAL250004922231	0	35	-1.0	-49.55	310.64	3.57	-45.98
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004922232	0	34	-1.0	-59.47	304.30	2.71	-56.76
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922233	0	33	-1.0	-47.98	302.72	1.27	-46.71
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCO1	REAL250004922234	0	32	-1.0	-48.53	287.10	1.40	-47.13
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922235	0	34	-1.0	-52.13	305.11	3.99	-48.14
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004922236	0	30	-1.0	-47.65	280.13	-2.40	-50.05
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922237	0	34	-1.0	-47.51	305.25	-0.73	-48.24
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004922238	0	27	-1.0	-43.75	259.76	1.65	-42.10
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004922239	0	28	-1.0	-48.13	272.77	-0.06	-48.19
CC(C)=CCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922240	0	36	-1.0	-46.62	315.40	3.50	-43.12
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004922241	0	35	-1.0	-43.91	307.55	2.24	-41.67
CCCC(CC)CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922242	0	41	-1.0	-47.09	338.43	4.13	-42.96
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004922243	0	31	-1.0	-49.09	288.01	2.96	-46.13
CN1N=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C=C1F	REAL250004922244	0	30	-1.0	-50.01	290.41	0.78	-49.23
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004922245	0	33	-1.0	-45.87	302.32	3.14	-42.73
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004922246	0	29	-1.0	-46.06	274.83	-2.62	-48.68
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004922247	0	29	-1.0	-46.10	274.86	-2.62	-48.72
CCC(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1CC1	REAL250004922248	0	39	-1.0	-46.20	328.14	4.13	-42.07
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922249	0	34	-1.0	-50.15	303.81	3.68	-46.47
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004922250	0	34	-1.0	-44.91	308.34	1.59	-43.32
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004922251	0	32	-1.0	-45.41	300.48	-1.06	-46.47
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004922252	0	33	-1.0	-53.93	292.64	2.64	-51.29
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004922253	0	39	-1.0	-49.28	325.42	3.79	-45.49
CCSC(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922254	0	33	-1.0	-48.97	305.42	2.67	-46.30
CCC1(C)CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004922255	0	39	-1.0	-48.53	326.67	3.79	-44.74
CC(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)C(F)F	REAL250004922256	0	32	-1.0	-45.27	292.08	2.33	-42.94
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922257	0	30	-1.0	-48.51	274.34	2.23	-46.28
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C=NS1	REAL250004922258	0	29	-1.0	-44.34	283.22	1.54	-42.80
CCN1C=NC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=N1	REAL250004922259	0	32	-1.0	-60.99	300.25	2.31	-58.68
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922260	0	35	-1.0	-45.60	307.36	2.83	-42.77
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922261	0	30	-1.0	-44.71	293.78	2.63	-42.08
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922262	0	39	-1.0	-47.69	329.08	4.12	-43.57
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004922263	0	39	-1.0	-46.65	333.67	4.40	-42.25
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004922264	0	39	0.0	-52.05	323.57	3.09	-48.96
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004922264	1	39	0.0	-40.60	317.35	3.27	-37.33
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922265	0	39	-1.0	-44.75	324.80	3.67	-41.08
CCC(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)OC	REAL250004922266	0	36	-1.0	-47.83	311.14	1.95	-45.88
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004922267	0	35	-1.0	-41.82	308.00	2.19	-39.63
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922268	0	36	-1.0	-48.95	314.81	3.55	-45.40
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004922269	0	35	-1.0	-46.65	308.40	1.21	-45.44
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004922270	0	32	-1.0	-50.82	286.58	0.72	-50.10
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004922271	0	34	-1.0	-47.45	296.46	3.21	-44.24
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004922272	0	32	-1.0	-47.11	293.09	1.92	-45.19
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004922273	0	39	-1.0	-48.32	330.94	4.02	-44.30
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004922274	0	31	-1.0	-45.76	292.09	1.76	-44.00
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922275	0	33	-1.0	-40.55	299.91	2.17	-38.38
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004922276	0	35	-1.0	-50.81	308.36	1.25	-49.56
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004922277	0	33	-1.0	-47.97	295.44	2.70	-45.27
CCSCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922278	0	30	-1.0	-47.82	286.97	2.09	-45.73
CC1CCC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)O1	REAL250004922279	0	34	-1.0	-51.50	299.84	2.03	-49.47
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004922280	0	35	-1.0	-51.59	302.80	1.30	-50.29
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004922281	0	34	-1.0	-47.72	307.90	3.51	-44.21
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004922282	0	34	-1.0	-44.79	308.36	2.91	-41.88
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004922283	0	37	-1.0	-47.33	314.31	3.92	-43.41
CC1=CCC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004922284	0	37	-1.0	-47.65	317.30	3.83	-43.82
CC[C@H](CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)C(C)C	REAL250004922285	0	41	-1.0	-46.83	330.81	3.75	-43.08
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004922286	0	34	-1.0	-48.03	296.05	3.45	-44.58
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004922287	0	35	-1.0	-50.69	312.61	1.64	-49.05
CCC=CC=CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922288	0	34	-1.0	-49.19	312.29	3.58	-45.61
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004922289	0	34	-1.0	-47.32	298.49	3.29	-44.03
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004922290	0	35	-1.0	-47.40	313.53	3.24	-44.16
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004922291	0	30	-1.0	-48.15	281.32	0.30	-47.85
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922292	0	31	-1.0	-48.63	293.33	0.18	-48.45
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922293	0	32	-1.0	-47.99	296.83	0.07	-47.92
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004922294	0	31	-1.0	-51.34	288.03	2.86	-48.48
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004922295	0	28	-1.0	-50.68	277.98	0.53	-50.15
CC1=NN(CC(=O)[N-]S(=O)(=O)CCC(C)(F)F)N=N1	REAL250004922296	0	31	-1.0	-49.22	294.76	-0.20	-49.42
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004922297	0	37	-1.0	-47.69	314.34	4.06	-43.63
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004922298	0	32	-1.0	-48.98	287.14	0.96	-48.02
C=CC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCC1	REAL250004922299	0	34	-1.0	-49.42	297.51	3.35	-46.07
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004922300	0	35	-1.0	-47.22	302.50	1.18	-46.04
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C[C@H]12	REAL250004922301	0	34	-1.0	-50.03	301.08	3.37	-46.66
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004922302	0	28	-1.0	-47.69	271.06	1.09	-46.60
CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1CCOC1	REAL250004922303	0	37	-1.0	-45.03	315.04	1.38	-43.65
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922304	0	30	-1.0	-49.37	275.39	0.74	-48.63
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004922305	0	34	-1.0	-49.05	291.74	3.16	-45.89
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=C1	REAL250004922306	0	32	-1.0	-54.92	297.41	1.94	-52.98
CC1CCOC1CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922307	0	37	-1.0	-51.65	319.08	2.31	-49.34
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=NN1C	REAL250004922308	0	33	-1.0	-58.70	303.27	1.31	-57.39
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C[C@@H]12	REAL250004922309	0	35	-1.0	-53.75	314.80	1.75	-52.00
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004922310	0	37	-1.0	-47.74	309.69	2.34	-45.40
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004922311	0	37	-1.0	-47.43	322.72	4.22	-43.21
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922312	0	41	-1.0	-47.48	337.99	4.00	-43.48
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004922313	0	27	-1.0	-46.25	265.96	1.71	-44.54
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004922314	0	27	-1.0	-46.26	265.96	1.71	-44.55
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C[C@@H]12	REAL250004922315	0	34	-1.0	-50.59	302.39	3.41	-47.18
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004922316	0	30	-1.0	-52.82	280.82	1.99	-50.83
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004922317	0	33	-1.0	-46.28	294.88	2.83	-43.45
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004922318	0	32	-1.0	-46.41	286.66	0.57	-45.84
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)[C@H]1C	REAL250004922319	0	33	-1.0	-49.44	293.83	2.87	-46.57
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922320	0	34	-1.0	-49.48	294.96	0.69	-48.79
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004922321	0	30	-1.0	-46.12	279.98	2.47	-43.65
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004922322	0	30	-1.0	-40.48	291.27	1.31	-39.17
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922323	0	36	-1.0	-47.96	318.46	2.84	-45.12
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004922324	0	35	-1.0	-49.95	309.02	2.48	-47.47
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004922325	0	37	-1.0	-49.00	312.68	3.62	-45.38
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004922326	0	37	-1.0	-49.21	313.21	4.08	-45.13
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922327	0	35	-1.0	-46.40	307.98	2.86	-43.54
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004922328	0	29	-1.0	-51.83	277.42	2.63	-49.20
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004922329	0	39	0.0	-54.66	327.60	3.23	-51.43
C#CCOCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922330	0	29	-1.0	-51.02	282.81	1.52	-49.50
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004922331	0	29	-1.0	-49.68	275.83	2.68	-47.00
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004922332	0	28	-1.0	-45.89	267.40	-2.51	-48.40
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004922333	0	35	-1.0	-50.05	300.02	3.71	-46.34
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004922334	0	34	-1.0	-49.12	304.45	3.49	-45.63
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=CN1C	REAL250004922335	0	34	-1.0	-58.48	308.43	3.17	-55.31
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)O1	REAL250004922336	0	29	-1.0	-48.79	279.20	-1.48	-50.27
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1=CC=CN=C1	REAL250004922337	0	37	-1.0	-50.18	314.19	1.30	-48.88
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1=CC=CO1	REAL250004922338	0	35	-1.0	-52.47	301.64	0.98	-51.49
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1CC1	REAL250004922339	0	35	-1.0	-49.45	292.10	1.46	-47.99
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1=CC=CC=C1	REAL250004922340	0	38	-1.0	-53.43	319.22	3.07	-50.36
CC(C)CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922341	0	40	-1.0	-47.55	319.81	2.00	-45.55
CCCCCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922342	0	43	-1.0	-47.93	346.08	3.00	-44.93
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1=COC=C1	REAL250004922343	0	35	-1.0	-53.27	301.96	0.97	-52.30
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1CCC1	REAL250004922344	0	38	-1.0	-49.43	308.31	1.96	-47.47
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1CCCC1	REAL250004922345	0	41	-1.0	-49.39	325.36	2.56	-46.83
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922346	0	43	-1.0	-46.38	334.78	2.47	-43.91
CCOCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922347	0	38	-1.0	-50.84	316.16	0.89	-49.95
CC(C)=CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922348	0	38	-1.0	-50.03	311.01	1.93	-48.10
CC(C)CCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922349	0	43	-1.0	-48.14	342.14	2.73	-45.41
CSC(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922350	0	38	-1.0	-50.24	323.09	1.67	-48.57
COCCCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922351	0	41	-1.0	-49.69	336.75	0.51	-49.18
CCOC(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922352	0	41	-1.0	-51.49	336.38	1.59	-49.90
CC1CC1C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922353	0	38	-1.0	-50.14	313.48	2.13	-48.01
CCC(CC)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922354	0	43	-1.0	-47.85	336.10	3.25	-44.60
CSCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922355	0	35	-1.0	-49.08	304.64	1.10	-47.98
CCC(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922356	0	40	-1.0	-48.69	320.25	1.97	-46.72
CSCCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922357	0	38	-1.0	-45.93	326.32	1.91	-44.02
CC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922358	0	40	-1.0	-48.94	322.01	1.88	-47.06
CC(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922359	0	37	-1.0	-48.08	302.13	1.34	-46.74
CCCCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922360	0	40	-1.0	-48.06	324.58	2.22	-45.84
CCCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922361	0	37	-1.0	-47.85	303.08	1.44	-46.41
O=C(CC1CC1)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922362	0	38	-1.0	-48.48	312.52	2.21	-46.27
COC(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922363	0	38	-1.0	-51.09	314.53	0.65	-50.44
COC(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922364	0	38	-1.0	-51.09	314.53	0.65	-50.44
CC(C)OCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922365	0	41	-1.0	-51.17	336.43	1.63	-49.54
CCCOCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922366	0	41	-1.0	-50.72	337.66	1.69	-49.03
CCC(OC)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922367	0	41	-1.0	-49.98	335.67	1.48	-48.50
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922368	0	43	-1.0	-49.85	336.24	2.37	-47.48
COC(C)CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922369	0	41	-1.0	-49.88	334.39	1.21	-48.67
CCC=C(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922370	0	41	-1.0	-51.43	332.59	2.87	-48.56
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1=COC=N1	REAL250004922371	0	34	-1.0	-53.32	296.47	-2.51	-55.83
COCC(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922372	0	41	-1.0	-46.43	334.96	0.43	-46.00
C=CCOCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922373	0	39	-1.0	-51.09	329.06	1.47	-49.62
C=CCCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922374	0	38	-1.0	-47.70	315.89	2.00	-45.70
O=C(CCC1CC1)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922375	0	41	-1.0	-48.10	334.70	3.00	-45.10
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922376	0	43	-1.0	-48.00	336.15	2.50	-45.50
COC(C)(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922377	0	41	-1.0	-52.53	328.03	1.08	-51.45
CCCC(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922378	0	43	-1.0	-48.86	341.75	2.73	-46.13
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1CC=CC1	REAL250004922379	0	39	-1.0	-48.91	317.12	2.44	-46.47
O=C(CC1CCC1)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922380	0	41	-1.0	-48.82	329.49	2.74	-46.08
CCC=CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922381	0	38	-1.0	-50.35	316.25	2.05	-48.30
CCC1(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)CC1	REAL250004922382	0	41	-1.0	-51.20	334.64	2.66	-48.54
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1=COCC1	REAL250004922383	0	37	-1.0	-50.53	309.34	0.53	-50.00
CC(C(=O)[N-]S(=O)(=O)CCC1CCCOC1)C1CC1	REAL250004922384	0	41	-1.0	-49.34	331.43	2.77	-46.57
CCOCCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922385	0	41	-1.0	-46.16	337.11	0.71	-45.45
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)CCC1	REAL250004922386	0	41	-1.0	-50.44	326.95	2.48	-47.96
C=CCCCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922387	0	41	-1.0	-47.96	337.39	2.78	-45.18
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1=CCCC1	REAL250004922388	0	39	-1.0	-52.15	319.62	2.58	-49.57
O=C(C=C1CCC1)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922389	0	39	-1.0	-51.87	320.75	2.66	-49.21
CC=C(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922390	0	38	-1.0	-51.59	312.01	2.05	-49.54
CC1CC(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)C1	REAL250004922391	0	41	-1.0	-49.39	328.05	2.55	-46.84
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)CC1	REAL250004922392	0	38	-1.0	-50.18	311.80	2.14	-48.04
CSC=CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922393	0	36	-1.0	-49.39	317.23	1.58	-47.81
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922394	0	41	-1.0	-49.39	328.72	2.61	-46.78
CC1(C)CC1C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922395	0	41	-1.0	-49.40	328.70	2.61	-46.79
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)COC1	REAL250004922396	0	39	-1.0	-45.97	318.82	-0.20	-46.17
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1=CN=CN=C1	REAL250004922397	0	36	-1.0	-45.34	309.13	1.09	-44.25
CC(=O)NCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922398	0	38	-1.0	-46.16	320.26	-1.65	-47.81
C#CCCCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922399	0	39	-1.0	-49.61	330.36	2.74	-46.87
CC1(CC(=O)[N-]S(=O)(=O)CCC2CCCOC2)CC1	REAL250004922400	0	41	-1.0	-48.07	332.52	2.68	-45.39
CCC(C)CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922401	0	43	-1.0	-47.74	338.04	2.67	-45.07
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922402	0	38	-1.0	-50.10	313.48	2.13	-47.97
CC(C)C(F)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922403	0	40	-1.0	-48.70	328.85	2.00	-46.70
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922404	0	38	-1.0	-50.13	313.50	2.13	-48.00
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1=CC=NC=N1	REAL250004922405	0	36	-1.0	-49.85	310.06	0.98	-48.87
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1(F)CCC1	REAL250004922406	0	38	-1.0	-48.20	313.70	1.99	-46.21
O=C(CCC(F)F)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922407	0	37	-1.0	-47.07	315.74	1.71	-45.36
CC=C(CC)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922408	0	41	-1.0	-51.79	332.99	2.74	-49.05
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922409	0	41	-1.0	-50.30	334.92	2.89	-47.41
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1CC1(F)F	REAL250004922410	0	35	-1.0	-47.60	305.10	1.61	-45.99
CCC(C)=CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922411	0	41	-1.0	-49.74	332.75	2.70	-47.04
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CCC1CC1C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922413	0	41	-1.0	-50.28	334.88	2.89	-47.39
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CC1CC1CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922415	0	41	-1.0	-48.71	333.89	2.88	-45.83
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CC1(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)CC1F	REAL250004922417	0	38	-1.0	-45.76	318.01	2.21	-43.55
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COC1(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)CC1	REAL250004922419	0	39	-1.0	-49.27	324.28	0.38	-48.89
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1(CF)CC1	REAL250004922420	0	38	-1.0	-52.58	315.99	2.54	-50.04
CCCC=CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922421	0	41	-1.0	-50.17	337.75	2.83	-47.34
CC(CF)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922422	0	37	-1.0	-43.50	307.92	1.45	-42.05
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CC(C)(CF)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922429	0	40	-1.0	-44.00	327.01	1.96	-42.04
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CC(C(=O)[N-]S(=O)(=O)CCC1CCCOC1)=C1CC1	REAL250004922433	0	39	-1.0	-52.05	326.48	3.01	-49.04
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CCC(F)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922435	0	37	-1.0	-47.12	309.55	1.49	-45.63
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C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922439	0	38	-1.0	-50.10	313.48	2.13	-47.97
CCSCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922440	0	38	-1.0	-49.45	326.11	2.00	-47.45
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922441	0	38	-1.0	-51.11	314.53	0.65	-50.46
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C[C@H]1C(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)[C@H]1C	REAL250004922444	0	41	-1.0	-51.03	332.98	2.77	-48.26
C#CCOCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922445	0	37	-1.0	-52.88	321.94	1.43	-51.45
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004922446	0	37	-1.0	-51.17	314.98	2.58	-48.59
O=C([N-]S(=O)(=O)CCC1CCCOC1)[C@H]1CC(=O)N1	REAL250004922447	0	36	-1.0	-47.96	306.04	-2.96	-50.92
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1=CC=CO1	REAL250004922448	0	34	-1.0	-56.46	292.02	2.81	-53.65
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1CC1	REAL250004922449	0	34	-1.0	-53.55	282.48	3.30	-50.25
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CC(C)CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922451	0	39	-1.0	-51.59	310.18	3.84	-47.75
CCCCCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922452	0	42	-1.0	-52.03	336.45	4.84	-47.19
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CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922456	0	42	-1.0	-50.29	325.15	4.30	-45.99
CCOCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922457	0	37	-1.0	-54.99	306.53	2.73	-52.26
CC(C)=CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922458	0	37	-1.0	-54.09	301.65	3.77	-50.32
CC(C)CCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922459	0	42	-1.0	-52.29	332.52	4.57	-47.72
CSC(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004922460	0	37	-1.0	-54.37	313.57	3.52	-50.85
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CC1=CC(OCC(=O)[N-]S(=O)(=O)C2=CC=CO2)=NO1	REAL250004923462	0	28	-1.0	-53.62	276.35	-1.29	-54.91
COC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923463	0	29	-1.0	-55.88	278.94	1.89	-53.99
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NC(=O)NCCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923465	0	33	-1.0	-56.51	304.31	-4.03	-60.54
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923466	0	31	-1.0	-50.64	286.98	1.29	-49.35
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923467	0	30	-1.0	-49.69	284.73	0.61	-49.08
CC(C)(C)C(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923468	0	34	-1.0	-46.79	304.99	-1.41	-48.20
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923469	0	30	-1.0	-49.00	287.81	0.74	-48.26
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CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923471	0	33	-1.0	-49.36	308.04	1.36	-48.00
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CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)S1	REAL250004923474	0	28	-1.0	-52.35	279.73	1.76	-50.59
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1C	REAL250004923475	0	35	-1.0	-59.80	311.34	2.62	-57.18
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923476	0	32	-1.0	-59.80	293.94	2.49	-57.31
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CCCCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923479	0	39	-1.0	-48.77	336.57	3.53	-45.24
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923480	0	29	-1.0	-59.29	272.55	1.82	-57.47
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923481	0	36	-1.0	-48.45	315.07	2.75	-45.70
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1	REAL250004923482	0	34	-1.0	-51.87	300.21	2.77	-49.10
COC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1	REAL250004923483	0	32	-1.0	-53.72	299.74	2.03	-51.69
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CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923485	0	31	-1.0	-47.45	288.57	-0.60	-48.05
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CCCSCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923487	0	28	-1.0	-49.56	273.61	0.98	-48.58
CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC1	REAL250004923488	0	29	-1.0	-50.91	265.18	1.61	-49.30
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CC=N1	REAL250004923489	0	28	-1.0	-50.10	272.58	-2.04	-52.14
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NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CN1	REAL250004923491	0	27	-1.0	-61.69	268.75	-4.25	-65.94
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CC(=CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1	REAL250004923494	0	32	-1.0	-51.14	297.41	3.16	-47.98
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923495	0	29	-1.0	-52.22	262.31	1.46	-50.76
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923496	0	28	-1.0	-48.53	266.09	-0.02	-48.55
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923497	0	32	-1.0	-55.48	296.56	1.48	-54.00
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004923498	0	31	-1.0	-51.26	291.81	0.43	-50.83
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=C(Cl)N=CS1	REAL250004923499	0	21	-1.0	-50.57	245.31	-1.24	-51.81
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)SC=C1	REAL250004923500	0	31	-1.0	-52.96	293.02	2.13	-50.83
CCCCSC(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923501	0	34	-1.0	-50.62	313.57	2.33	-48.29
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923502	0	27	-1.0	-49.23	273.79	-0.24	-49.47
CC(C)CCSCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923503	0	34	-1.0	-49.32	312.68	2.27	-47.05
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923504	0	31	-1.0	-51.88	283.46	0.74	-51.14
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923505	0	34	-1.0	-52.03	303.98	1.38	-50.65
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923506	0	31	-1.0	-50.84	280.10	1.71	-49.13
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CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)SC=C1	REAL250004923508	0	28	-1.0	-52.25	273.79	1.58	-50.67
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923509	0	24	-1.0	-63.69	249.11	-4.10	-67.79
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CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923511	0	34	-1.0	-54.29	309.22	0.84	-53.45
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923512	0	32	-1.0	-52.13	293.81	1.51	-50.62
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC1	REAL250004923513	0	31	-1.0	-48.68	275.47	1.68	-47.00
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923514	0	37	-1.0	-49.86	304.40	2.60	-47.26
O=C(CC(C1CC1)C1CC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923515	0	35	-1.0	-48.80	307.02	3.16	-45.64
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)S1	REAL250004923516	0	27	-1.0	-50.52	274.79	-0.22	-50.74
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923517	0	29	-1.0	-50.77	276.47	0.57	-50.20
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C(=O)N1	REAL250004923518	0	28	-1.0	-68.30	269.41	-0.92	-69.22
COCCOCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923519	0	32	-1.0	-48.99	296.73	-1.84	-50.83
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CNC(=O)C1	REAL250004923520	0	26	-1.0	-46.84	248.13	-3.55	-50.39
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923521	0	34	-1.0	-51.63	305.38	1.47	-50.16
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923522	0	34	-1.0	-50.80	302.72	1.30	-49.50
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923523	0	37	-1.0	-51.54	322.94	1.99	-49.55
COCCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923524	0	31	-1.0	-48.29	284.25	-0.52	-48.81
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CC(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCCCC1	REAL250004923531	0	40	-1.0	-48.79	322.28	3.24	-45.55
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923532	0	25	-1.0	-47.94	244.16	-0.60	-48.54
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004923533	0	28	-1.0	-47.26	277.12	-3.69	-50.95
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CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004923535	0	28	-1.0	-52.10	270.41	-0.37	-52.47
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923536	0	31	-1.0	-49.00	287.90	0.83	-48.17
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923537	0	31	-1.0	-50.74	289.00	2.51	-48.23
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCOCC1	REAL250004923541	0	32	-1.0	-49.33	274.61	-0.60	-49.93
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1C	REAL250004923542	0	34	-1.0	-55.14	313.10	0.79	-54.35
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004923543	0	37	-1.0	-49.73	301.24	2.51	-47.22
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CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923545	0	33	-1.0	-48.52	285.53	1.65	-46.87
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CCSC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C(C)C	REAL250004923547	0	34	-1.0	-48.74	308.01	2.43	-46.31
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923548	0	36	-1.0	-48.87	302.89	2.17	-46.70
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923549	0	28	-1.0	-57.59	271.18	2.00	-55.59
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CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923551	0	34	-1.0	-51.28	305.78	3.00	-48.28
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CCOCCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923557	0	35	-1.0	-54.17	317.86	0.12	-54.05
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=CO1	REAL250004923558	0	24	-1.0	-54.71	242.04	-3.49	-58.20
COC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)SC=C1	REAL250004923559	0	26	-1.0	-60.15	264.61	0.49	-59.66
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004923560	0	34	-1.0	-51.22	305.93	3.05	-48.17
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1Cl	REAL250004923561	0	28	-1.0	-50.57	280.65	2.35	-48.22
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC1	REAL250004923562	0	31	-1.0	-51.28	269.97	1.25	-50.03
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COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923565	0	29	-1.0	-51.84	279.21	-3.42	-55.26
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923566	0	34	-1.0	-49.45	304.34	3.12	-46.33
COC(=O)NCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923567	0	32	-1.0	-49.59	300.71	-2.62	-52.21
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CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923569	0	36	-1.0	-48.99	305.81	2.09	-46.90
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COC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C(C)=NN1C	REAL250004923573	0	32	-1.0	-55.98	304.82	-1.74	-57.72
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CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923579	0	28	-1.0	-53.07	267.76	-0.46	-53.53
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CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923581	0	34	-1.0	-49.61	305.36	3.12	-46.49
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004923582	0	28	-1.0	-52.33	271.14	-0.20	-52.53
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004923583	0	27	-1.0	-45.29	267.22	-4.06	-49.35
CCCCOCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923584	0	31	-1.0	-50.87	285.16	0.79	-50.08
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CNC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1	REAL250004923586	0	32	-1.0	-48.27	288.09	-1.16	-49.43
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CSCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923589	0	28	-1.0	-46.93	270.73	0.66	-46.27
CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1F	REAL250004923590	0	31	-1.0	-50.94	289.56	2.38	-48.56
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923591	0	34	-1.0	-59.15	310.18	-1.20	-60.35
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C(C)=C1	REAL250004923592	0	32	-1.0	-51.57	290.64	1.25	-50.32
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CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004923594	0	34	-1.0	-50.51	290.60	2.01	-48.50
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=CO1	REAL250004923595	0	30	-1.0	-55.81	281.95	-2.11	-57.92
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923596	0	34	-1.0	-51.40	311.96	0.96	-50.44
O=C(COC1CCOCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923597	0	33	-1.0	-52.36	295.25	-0.52	-52.88
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923598	0	39	-1.0	-48.96	321.13	2.95	-46.01
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCSCC1	REAL250004923599	0	29	-1.0	-47.28	269.15	1.14	-46.14
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004923600	0	31	-1.0	-59.98	289.07	0.26	-59.72
CC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923601	0	40	-1.0	-51.51	326.16	3.41	-48.10
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004923602	0	37	-1.0	-49.64	308.27	2.74	-46.90
CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C(C)(C)C	REAL250004923603	0	33	-1.0	-48.28	274.05	1.09	-47.19
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923604	0	37	-1.0	-50.08	310.11	2.74	-47.34
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923605	0	40	-1.0	-49.58	326.39	4.00	-45.58
O=C(CCC1CCCCO1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923606	0	35	-1.0	-50.33	303.60	0.77	-49.56
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923607	0	32	-1.0	-46.09	292.22	0.56	-45.53
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923608	0	35	-1.0	-52.44	303.90	1.89	-50.55
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2CCC1O2	REAL250004923609	0	30	-1.0	-47.62	261.20	-0.82	-48.44
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=NN1CC	REAL250004923610	0	33	-1.0	-56.49	299.57	-0.61	-57.10
CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC(F)=C1	REAL250004923611	0	31	-1.0	-47.85	290.93	2.43	-45.42
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=NN1C	REAL250004923612	0	27	-1.0	-55.72	261.15	-2.04	-57.76
CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CS1	REAL250004923613	0	28	-1.0	-49.64	276.49	1.57	-48.07
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923614	0	33	-1.0	-49.07	284.31	1.31	-47.76
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC2=C(C=CO2)S1	REAL250004923615	0	25	-1.0	-52.96	263.92	0.50	-52.46
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923616	0	34	-1.0	-51.27	305.94	3.03	-48.24
CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CSC=C1	REAL250004923617	0	28	-1.0	-49.34	275.59	1.39	-47.95
CCOC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CC=N1	REAL250004923618	0	31	-1.0	-50.23	294.44	-1.11	-51.34
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=CO1	REAL250004923619	0	27	-1.0	-55.29	261.96	-2.73	-58.02
CCCCSCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923620	0	34	-1.0	-46.55	316.78	2.56	-43.99
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923621	0	35	-1.0	-50.87	304.69	2.75	-48.12
CSCCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923622	0	31	-1.0	-47.97	295.31	1.64	-46.33
O=C(CC1CCOC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923623	0	29	-1.0	-48.87	261.80	-1.09	-49.96
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923624	0	27	-1.0	-59.57	280.55	0.68	-58.89
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004923625	0	34	-1.0	-50.08	290.59	2.02	-48.06
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=C2C=CC=CN2N=C1	REAL250004923626	0	28	-1.0	-59.76	272.10	0.93	-58.83
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCCCCCC1	REAL250004923627	0	37	-1.0	-51.08	291.12	2.28	-48.80
CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CO1	REAL250004923628	0	28	-1.0	-52.36	268.43	1.03	-51.33
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923629	0	28	-1.0	-50.36	273.03	1.99	-48.37
CC1CCC(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004923630	0	35	-1.0	-50.97	306.76	0.73	-50.24
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923631	0	33	-1.0	-47.65	275.00	1.23	-46.42
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923632	0	39	-1.0	-49.29	332.25	3.26	-46.03
O=C(CCC1CCOCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923633	0	35	-1.0	-49.59	300.92	0.43	-49.16
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004923634	0	31	-1.0	-53.57	290.35	1.86	-51.71
O=C(CCCC1CCCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923635	0	37	-1.0	-48.86	314.78	3.01	-45.85
CN1N=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1C1CC1	REAL250004923636	0	32	-1.0	-60.78	299.37	0.89	-59.89
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923637	0	27	-1.0	-50.34	256.43	0.15	-50.19
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923638	0	39	-1.0	-48.31	328.52	3.21	-45.10
CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCCC1	REAL250004923639	0	34	-1.0	-50.43	289.57	2.03	-48.40
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C(F)=C1	REAL250004923640	0	28	-1.0	-57.12	271.17	2.01	-55.11
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923641	0	25	-1.0	-51.99	253.27	0.79	-51.20
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)S1	REAL250004923642	0	23	-1.0	-46.06	258.02	0.75	-45.31
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004923643	0	28	-1.0	-54.63	267.45	0.65	-53.98
O=C(CCC1CCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923644	0	31	-1.0	-49.03	277.33	1.71	-47.32
NC(=O)CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=N1	REAL250004923645	0	28	-1.0	-65.73	281.66	-5.51	-71.24
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923646	0	32	-1.0	-50.30	297.51	0.24	-50.06
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC1C1CCCCC1	REAL250004923647	0	38	-1.0	-53.23	315.34	3.38	-49.85
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923648	0	24	-1.0	-43.79	247.21	0.02	-43.77
O=C(CC1CCCCCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923649	0	37	-1.0	-50.03	298.71	2.52	-47.51
CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CN(C)N=C1	REAL250004923650	0	31	-1.0	-54.17	289.33	0.18	-53.99
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923651	0	39	-1.0	-50.47	326.74	2.87	-47.60
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923652	0	28	-1.0	-49.68	269.73	0.60	-49.08
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923653	0	36	-1.0	-49.90	296.18	1.93	-47.97
O=C(CCC1CCCOC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923654	0	35	-1.0	-48.64	300.84	0.44	-48.20
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923655	0	27	-1.0	-56.48	257.10	0.03	-56.45
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1	REAL250004923656	0	31	-1.0	-52.31	271.32	1.16	-51.15
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1(C)C	REAL250004923657	0	34	-1.0	-51.52	290.13	1.98	-49.54
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923658	0	32	-1.0	-50.17	283.04	-0.36	-50.53
N#CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923659	0	23	-1.0	-49.13	257.34	0.56	-48.57
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923660	0	34	-1.0	-48.73	306.38	1.26	-47.47
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=NN1C	REAL250004923661	0	34	-1.0	-60.48	308.50	0.63	-59.85
COC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923662	0	26	-1.0	-51.32	266.90	-0.49	-51.81
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923663	0	39	-1.0	-48.47	332.64	3.26	-45.21
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004923664	0	31	-1.0	-49.27	291.66	1.58	-47.69
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004923665	0	28	-1.0	-54.49	273.25	-2.13	-56.62
O=C(COC1CCOC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923666	0	30	-1.0	-54.27	277.61	-1.34	-55.61
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC12CCCC2	REAL250004923667	0	32	-1.0	-51.80	280.60	2.16	-49.64
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC(F)(F)C1	REAL250004923668	0	25	-1.0	-44.83	247.55	0.32	-44.51
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004923669	0	31	-1.0	-52.64	281.98	1.59	-51.05
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923670	0	36	-1.0	-52.35	294.11	1.50	-50.85
COCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1	REAL250004923671	0	35	-1.0	-52.40	305.20	0.20	-52.20
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923672	0	26	-1.0	-58.46	254.39	0.76	-57.70
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923673	0	32	-1.0	-53.02	281.70	0.80	-52.22
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CC=C1F	REAL250004923674	0	29	-1.0	-48.09	280.91	0.62	-47.47
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923675	0	28	-1.0	-50.31	283.35	2.42	-47.89
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCO1	REAL250004923676	0	29	-1.0	-52.97	262.29	-0.98	-53.95
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)COC1	REAL250004923677	0	29	-1.0	-51.62	261.88	-1.22	-52.84
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC1	REAL250004923678	0	40	-1.0	-51.20	318.06	3.38	-47.82
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923679	0	31	-1.0	-49.66	278.74	-0.66	-50.32
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923680	0	31	-1.0	-48.82	285.87	1.01	-47.81
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923681	0	27	-1.0	-49.93	262.42	0.06	-49.87
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004923682	0	37	-1.0	-50.38	303.73	2.29	-48.09
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923683	0	31	-1.0	-52.81	279.46	2.67	-50.14
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCNC(=O)C1	REAL250004923684	0	29	-1.0	-49.88	266.59	-2.58	-52.46
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004923685	0	29	-1.0	-46.34	280.57	-1.76	-48.10
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923686	0	27	-1.0	-50.07	256.50	0.11	-49.96
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004923687	0	28	-1.0	-48.56	284.59	-0.03	-48.59
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923688	0	31	-1.0	-50.59	271.77	1.50	-49.09
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC12CCC2	REAL250004923689	0	29	-1.0	-51.62	265.41	1.59	-50.03
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004923690	0	33	-1.0	-57.86	301.19	1.18	-56.68
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923691	0	33	-1.0	-49.32	278.17	1.40	-47.92
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CN=CC(F)=C1	REAL250004923692	0	24	-1.0	-46.04	246.61	-0.47	-46.51
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1	REAL250004923693	0	34	-1.0	-52.98	293.02	1.90	-51.08
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CO1)CC	REAL250004923694	0	31	-1.0	-50.68	277.35	1.66	-49.02
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923695	0	27	-1.0	-50.89	261.64	0.11	-50.78
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CC=C1Cl	REAL250004923696	0	28	-1.0	-48.65	280.63	2.35	-46.30
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004923697	0	34	-1.0	-49.58	291.85	2.14	-47.44
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004923698	0	32	-1.0	-51.97	282.90	2.11	-49.86
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004923699	0	31	-1.0	-52.19	271.79	1.33	-50.86
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCSC1	REAL250004923700	0	26	-1.0	-45.51	250.43	0.47	-45.04
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923701	0	27	-1.0	-52.53	262.99	0.05	-52.48
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923701	1	27	-1.0	-54.25	263.61	-0.34	-54.59
O=C(CC1CCSCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923702	0	32	-1.0	-47.65	287.30	1.81	-45.84
CCOC(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C(C)C	REAL250004923703	0	37	-1.0	-51.23	315.10	1.59	-49.64
O=C(CN1C=C(C2CC2)N=N1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923704	0	31	-1.0	-57.00	293.55	0.07	-56.93
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923705	0	28	-1.0	-54.80	269.17	0.58	-54.22
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923706	0	30	-1.0	-47.02	279.39	0.17	-46.85
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923707	0	32	-1.0	-48.72	288.62	2.50	-46.22
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=C(C2CC2)S1	REAL250004923708	0	29	-1.0	-52.67	288.07	2.49	-50.18
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004923709	0	32	-1.0	-53.79	285.87	1.05	-52.74
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC1	REAL250004923710	0	34	-1.0	-50.27	283.28	2.57	-47.70
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1	REAL250004923711	0	37	-1.0	-50.88	302.54	2.61	-48.27
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1F	REAL250004923712	0	28	-1.0	-58.27	270.07	1.96	-56.31
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923713	0	30	-1.0	-56.70	275.09	0.74	-55.96
O=C([N-]S(=O)(=O)C1=CC=CO1)C(C1CC1)C1CC1	REAL250004923714	0	32	-1.0	-50.35	289.42	2.46	-47.89
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923715	0	32	-1.0	-49.72	301.76	0.87	-48.85
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=C1	REAL250004923716	0	27	-1.0	-56.72	262.50	-0.00	-56.72
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004923717	0	28	-1.0	-52.00	270.27	0.80	-51.20
CCCC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C(C)C	REAL250004923718	0	36	-1.0	-49.05	300.15	2.78	-46.27
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CC(C)=C1F	REAL250004923719	0	31	-1.0	-48.91	292.19	2.59	-46.32
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923720	0	32	-1.0	-54.23	289.82	2.58	-51.65
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923721	0	28	-1.0	-49.73	277.98	2.43	-47.30
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923722	0	31	-1.0	-57.56	292.08	0.14	-57.42
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923723	0	28	-1.0	-56.88	270.23	-0.78	-57.66
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004923724	0	31	-1.0	-47.99	294.18	-1.10	-49.09
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004923725	0	40	-1.0	-50.00	325.66	3.13	-46.87
CN(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C(=O)C1CC1	REAL250004923726	0	32	-1.0	-58.55	296.20	0.45	-58.10
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923727	0	36	-1.0	-49.00	305.11	2.95	-46.05
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1Cl	REAL250004923728	0	28	-1.0	-54.18	276.46	2.35	-51.83
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCCC1	REAL250004923729	0	37	-1.0	-48.55	295.37	2.37	-46.18
O=C([N-]S(=O)(=O)C1=CC=CO1)C1SCCS1	REAL250004923730	0	24	-1.0	-51.92	252.43	0.60	-51.32
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923731	0	31	-1.0	-47.64	279.62	-0.74	-48.38
CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCOCC1	REAL250004923732	0	35	-1.0	-49.07	294.99	0.18	-48.89
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923733	0	25	-1.0	-51.10	248.35	-0.02	-51.12
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CSCCS1	REAL250004923734	0	27	-1.0	-50.00	271.41	0.91	-49.09
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004923735	0	31	-1.0	-49.60	292.51	1.50	-48.10
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923736	0	28	-1.0	-51.36	268.15	0.68	-50.68
COCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004923737	0	32	-1.0	-51.68	294.16	-0.11	-51.79
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=N1	REAL250004923738	0	30	-1.0	-54.12	287.64	-0.94	-55.06
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923739	0	28	-1.0	-47.10	267.64	1.99	-45.11
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923740	0	28	-1.0	-50.83	266.62	0.94	-49.89
CC1(OCC(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1	REAL250004923741	0	32	-1.0	-52.60	284.77	1.01	-51.59
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCCCO1	REAL250004923742	0	29	-1.0	-52.82	261.83	0.24	-52.58
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1	REAL250004923743	0	29	-1.0	-53.03	262.60	1.44	-51.59
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004923744	0	26	-1.0	-48.11	266.28	-4.01	-52.12
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004923745	0	33	-1.0	-50.48	300.30	1.30	-49.18
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004923746	0	40	-1.0	-49.72	321.41	3.01	-46.71
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923747	0	31	-1.0	-51.76	283.20	0.75	-51.01
CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923748	0	28	-1.0	-47.33	277.96	2.44	-44.89
CC1(C)CCCCC1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923749	0	40	-1.0	-50.14	314.17	2.75	-47.39
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=C2CCCCN2N=C1	REAL250004923750	0	32	-1.0	-54.48	288.65	0.57	-53.91
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C(C)S1	REAL250004923751	0	27	-1.0	-56.54	271.15	-0.41	-56.95
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)SC=N1	REAL250004923752	0	27	-1.0	-50.13	269.86	-0.35	-50.48
O=C(CCCC1=CSC=C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923753	0	31	-1.0	-49.53	300.48	2.36	-47.17
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923754	0	30	-1.0	-49.34	285.75	1.65	-47.69
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004923755	0	30	-1.0	-53.67	287.95	1.75	-51.92
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CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923839	0	24	-1.0	-45.53	247.31	-0.58	-46.11
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CN1CCOCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923841	0	31	-1.0	-49.41	274.24	-3.45	-52.86
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COC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923847	0	31	-1.0	-50.10	282.29	-0.53	-50.63
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CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CO1	REAL250004923884	0	29	-1.0	-47.16	262.49	-1.05	-48.21
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COC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C(C)C	REAL250004923889	0	31	-1.0	-51.09	279.39	0.33	-50.76
CN1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1=O	REAL250004923890	0	29	-1.0	-54.11	270.24	-1.26	-55.37
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCCC1	REAL250004923891	0	35	-1.0	-48.60	283.87	2.33	-46.27
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923892	0	34	-1.0	-51.63	286.29	1.74	-49.89
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923893	0	35	-1.0	-54.63	296.19	1.35	-53.28
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CCOC1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004923895	0	35	-1.0	-53.11	310.73	0.87	-52.24
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CNC(=O)C1	REAL250004923896	0	29	-1.0	-53.21	267.57	-3.03	-56.24
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923897	0	31	-1.0	-47.95	289.26	0.19	-47.76
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CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923903	0	29	-1.0	-57.25	273.67	0.32	-56.93
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CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923905	0	34	-1.0	-49.85	285.07	1.89	-47.96
CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1	REAL250004923906	0	31	-1.0	-50.92	284.53	2.36	-48.56
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CCOC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004923908	0	30	-1.0	-49.48	289.89	-3.10	-52.58
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CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923910	0	30	-1.0	-58.16	284.16	0.62	-57.54
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CCOCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004923915	0	32	-1.0	-54.63	290.51	1.05	-53.58
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004923916	0	32	-1.0	-51.59	275.98	1.16	-50.43
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CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923918	0	37	-1.0	-50.52	304.12	2.60	-47.92
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CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923922	0	33	-1.0	-49.50	289.25	1.70	-47.80
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923923	0	24	-1.0	-43.86	239.17	-2.00	-45.86
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COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923926	0	31	-1.0	-52.13	270.14	0.14	-51.99
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C(C#N)O1	REAL250004923929	0	26	-1.0	-44.21	266.66	0.48	-43.73
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CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923931	0	28	-1.0	-41.48	260.06	0.36	-41.12
COC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CN(C)N=C1	REAL250004923932	0	32	-1.0	-55.98	303.36	-0.23	-56.21
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923933	0	31	-1.0	-53.33	272.46	-0.02	-53.35
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CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CO1)N(C)C	REAL250004923935	1	35	-1.0	-47.57	291.51	-0.03	-47.60
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CC(C)(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C(F)(F)F	REAL250004923937	0	30	-1.0	-42.16	275.72	0.99	-41.17
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=CN1C	REAL250004923941	0	29	-1.0	-59.01	269.58	1.23	-57.78
CC1COCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923942	0	32	-1.0	-49.75	277.41	-0.45	-50.20
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CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=NS1	REAL250004923944	0	24	-1.0	-54.86	252.15	-0.61	-55.47
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=CO1	REAL250004923945	0	31	-1.0	-53.82	287.44	1.36	-52.46
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923946	0	30	-1.0	-50.93	283.13	0.87	-50.06
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CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923948	0	33	-1.0	-55.81	296.71	1.65	-54.16
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CSC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1	REAL250004923950	0	29	-1.0	-49.63	276.77	1.21	-48.42
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004923951	0	27	-1.0	-47.68	273.35	-0.18	-47.86
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004923952	0	31	-1.0	-59.33	293.22	1.12	-58.21
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CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923954	0	33	-1.0	-46.91	294.42	1.19	-45.72
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2=CC=C(F)C=C21	REAL250004923955	0	29	-1.0	-50.28	279.28	2.47	-47.81
O=C(CCC(F)F)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923956	0	24	-1.0	-47.86	241.74	-0.10	-47.96
O=C(CC1OCCCO1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923957	0	30	-1.0	-50.96	272.91	-0.73	-51.69
O=C(CC1OCCO1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923958	0	27	-1.0	-51.60	254.72	-1.64	-53.24
COC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC1	REAL250004923959	0	29	-1.0	-51.04	270.39	0.66	-50.38
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CC=N1	REAL250004923960	0	27	-1.0	-49.56	261.99	0.08	-49.48
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C(F)F	REAL250004923961	0	27	-1.0	-45.92	257.63	0.25	-45.67
CC(C)(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=N1	REAL250004923962	0	33	-1.0	-54.87	304.76	-0.62	-55.49
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1C#N	REAL250004923963	0	26	-1.0	-50.75	267.99	-0.95	-51.70
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC1	REAL250004923964	0	32	-1.0	-50.80	277.14	-0.32	-51.12
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004923965	0	30	-1.0	-57.77	286.28	2.07	-55.70
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923966	0	31	-1.0	-63.17	290.01	0.57	-62.60
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923967	0	34	-1.0	-50.21	294.71	1.61	-48.60
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004923968	0	27	-1.0	-49.34	268.09	-4.02	-53.36
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923969	0	29	-1.0	-49.09	261.83	-1.09	-50.18
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=C(Cl)OC=C1	REAL250004923970	0	22	-1.0	-51.36	242.63	-0.27	-51.63
CSC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004923971	0	26	-1.0	-50.34	262.04	0.81	-49.53
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C(Cl)=C1	REAL250004923972	0	28	-1.0	-53.23	279.15	2.44	-50.79
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)N=C1	REAL250004923973	0	31	-1.0	-55.56	290.64	-0.51	-56.07
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923974	0	33	-1.0	-48.86	286.38	1.58	-47.28
CCOC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC1	REAL250004923975	0	35	-1.0	-51.47	299.03	0.63	-50.84
NC(=O)CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=CO1	REAL250004923976	0	29	-1.0	-59.50	283.72	-3.21	-62.71
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=C2CCCC2=CO1	REAL250004923977	0	29	-1.0	-56.41	273.04	1.07	-55.34
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CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923979	0	32	-1.0	-50.38	279.13	-0.35	-50.73
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CC(C)(C)OCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004923983	0	37	-1.0	-50.44	318.91	0.80	-49.64
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CC1=CC=C(F)C(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004924013	0	31	-1.0	-53.72	294.42	2.55	-51.17
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004924014	0	33	-1.0	-48.99	305.29	1.51	-47.48
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)OC(C(C)C)=N1	REAL250004924016	0	33	-1.0	-51.24	304.61	-1.43	-52.67
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CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCC1	REAL250004924019	0	34	-1.0	-51.63	286.76	1.75	-49.88
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CC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)N=N1	REAL250004924021	0	29	-1.0	-52.68	288.19	-1.64	-54.32
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924022	0	34	-1.0	-51.07	301.64	2.40	-48.67
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CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1C	REAL250004924024	0	37	-1.0	-50.47	300.77	2.25	-48.22
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924025	0	30	-1.0	-50.97	275.06	-0.53	-51.50
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924026	0	33	-1.0	-48.89	289.65	1.69	-47.20
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924027	0	37	-1.0	-52.25	308.36	2.68	-49.57
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CC(C)(CCC(=O)[N-]S(=O)(=O)C1=CC=CO1)[N+](=O)[O-]	REAL250004924029	0	32	-1.0	-50.99	290.62	0.87	-50.12
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CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924036	0	34	-1.0	-51.47	284.38	2.10	-49.37
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C(C#N)N1	REAL250004924037	0	27	-1.0	-49.38	270.70	-0.11	-49.49
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CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924039	0	30	-1.0	-56.12	271.05	0.67	-55.45
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CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924044	0	28	-1.0	-49.16	277.91	0.42	-48.74
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COC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004924046	0	35	-1.0	-49.78	295.68	0.24	-49.54
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CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004924051	0	33	-1.0	-62.79	303.83	1.36	-61.43
CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C(C)(F)F	REAL250004924052	0	27	-1.0	-54.49	255.68	0.30	-54.19
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924053	0	27	-1.0	-44.32	260.98	-1.15	-45.47
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004924054	0	30	-1.0	-52.65	284.37	-1.30	-53.95
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CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CS1	REAL250004924056	0	27	-1.0	-57.79	278.34	0.67	-57.12
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CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004924061	0	25	-1.0	-52.05	258.04	0.85	-51.20
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924062	0	31	-1.0	-51.85	278.70	0.39	-51.46
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CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924068	0	31	-1.0	-50.83	282.38	1.86	-48.97
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CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=N1	REAL250004924078	0	30	-1.0	-54.36	284.92	-1.18	-55.54
CC(C)(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC1	REAL250004924079	0	34	-1.0	-47.41	284.48	2.00	-45.41
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CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)S1	REAL250004924085	0	31	-1.0	-48.59	301.11	2.54	-46.05
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CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=C1	REAL250004924090	0	33	-1.0	-55.70	301.45	1.23	-54.47
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=N1	REAL250004924091	0	24	-1.0	-54.95	244.58	-2.57	-57.52
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CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004924099	0	33	-1.0	-50.58	305.29	-1.26	-51.84
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COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924103	0	31	-1.0	-57.57	290.96	-0.64	-58.21
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CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC1	REAL250004924107	0	31	-1.0	-51.04	271.55	1.31	-49.73
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CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC1	REAL250004924110	0	34	-1.0	-48.80	285.29	1.95	-46.85
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CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004924114	0	32	-1.0	-48.42	289.19	0.07	-48.35
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CN1C=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004924116	0	32	-1.0	-52.85	299.98	1.02	-51.83
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CC1(C)CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004924123	0	35	-1.0	-52.70	296.89	2.41	-50.29
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004924124	0	32	-1.0	-52.44	281.80	2.08	-50.36
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=N1	REAL250004924125	0	26	-1.0	-55.32	257.74	-1.14	-56.46
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CC(CC1=CN(C)N=C1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924127	0	34	-1.0	-51.73	308.74	0.85	-50.88
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924128	0	36	-1.0	-48.50	311.14	2.47	-46.03
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCCO1	REAL250004924129	0	32	-1.0	-50.48	275.24	-0.22	-50.70
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC1	REAL250004924130	0	35	-1.0	-53.98	300.65	0.83	-53.15
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CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCC1	REAL250004924132	0	31	-1.0	-50.01	274.43	1.51	-48.50
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CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924135	0	34	-1.0	-52.34	293.27	0.99	-51.35
CC(C)(C)C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004924136	0	37	-1.0	-51.66	307.60	2.37	-49.29
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CC(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CN(C)N=C1	REAL250004924138	0	34	-1.0	-50.62	307.94	0.95	-49.67
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CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924141	0	39	-1.0	-49.23	322.42	3.46	-45.77
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924142	0	36	-1.0	-49.07	300.92	2.70	-46.37
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC(=O)CC1	REAL250004924143	0	33	-1.0	-50.11	285.25	0.80	-49.31
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CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N(C)N=C1	REAL250004924145	0	28	-1.0	-48.41	262.54	0.09	-48.32
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924146	0	34	-1.0	-48.15	292.38	-0.04	-48.19
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CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004924148	0	30	-1.0	-57.87	283.33	0.77	-57.10
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=C1C	REAL250004924149	0	30	-1.0	-58.26	280.39	0.53	-57.73
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CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924151	0	31	-1.0	-55.16	294.09	0.05	-55.11
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COC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=NN1C	REAL250004924153	0	29	-1.0	-54.46	282.05	-1.76	-56.22
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CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=CN1	REAL250004924156	0	32	-1.0	-58.68	292.70	1.11	-57.57
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924157	0	34	-1.0	-50.74	300.44	1.08	-49.66
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CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924160	0	28	-1.0	-49.79	266.40	1.97	-47.82
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1(F)F	REAL250004924162	0	25	-1.0	-49.47	248.71	0.50	-48.97
CN1CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1=O	REAL250004924163	0	32	-1.0	-46.37	286.17	-0.63	-47.00
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)N1C=CC=N1	REAL250004924164	0	31	-1.0	-48.86	284.54	0.28	-48.58
O=C([N-]S(=O)(=O)C1=CC=CO1)C(F)=C1CCC1	REAL250004924165	0	26	-1.0	-51.01	253.06	0.94	-50.07
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924166	0	34	-1.0	-49.70	279.43	1.81	-47.89
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=N1	REAL250004924167	0	31	-1.0	-53.60	300.46	-0.39	-53.99
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1(F)Cl	REAL250004924169	0	25	-1.0	-49.33	258.14	0.82	-48.51
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCOCC1	REAL250004924170	0	36	-1.0	-48.81	302.25	0.95	-47.86
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COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924172	0	28	-1.0	-49.68	275.36	-1.75	-51.43
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004924173	0	35	-1.0	-50.36	299.60	2.48	-47.88
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COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004924175	0	28	-1.0	-57.02	270.80	-1.32	-58.34
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004924176	0	28	-1.0	-60.47	270.38	-0.24	-60.71
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924177	0	32	-1.0	-50.99	286.92	2.13	-48.86
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCC(=O)C1	REAL250004924178	0	27	-1.0	-47.39	254.62	-0.13	-47.52
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CN2CCCCC2=C1	REAL250004924179	0	33	-1.0	-60.35	296.18	2.41	-57.94
COCC1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004924180	0	32	-1.0	-49.82	291.29	-0.04	-49.86
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1(F)Cl	REAL250004924181	0	28	-1.0	-43.44	278.04	1.39	-42.05
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924182	0	34	-1.0	-48.72	305.67	1.80	-46.92
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004924183	0	32	-1.0	-50.25	300.01	0.63	-49.62
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CC(C)=CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924186	0	40	-1.0	-48.36	337.70	3.65	-44.71
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004924187	0	28	-1.0	-58.52	269.63	-0.38	-58.90
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C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=N1	REAL250004924189	0	28	-1.0	-54.31	278.95	-1.15	-55.46
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CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924191	0	37	-1.0	-51.24	317.50	2.80	-48.44
COC(=O)C12CC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)(C1)C2	REAL250004924192	0	32	-1.0	-49.52	301.15	1.39	-48.13
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924193	0	34	-1.0	-53.21	307.93	0.91	-52.30
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COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004924195	0	26	-1.0	-50.76	260.63	-0.38	-51.14
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CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004924197	0	31	-1.0	-56.13	290.45	-1.01	-57.14
N#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924198	0	28	-1.0	-49.85	271.43	0.92	-48.93
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924199	0	31	-1.0	-50.34	287.08	1.22	-49.12
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924200	0	31	-1.0	-54.24	289.00	2.33	-51.91
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924201	0	31	-1.0	-51.68	287.33	1.27	-50.41
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924202	0	29	-1.0	-52.63	274.68	1.45	-51.18
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004924203	0	34	-1.0	-50.20	290.60	2.01	-48.19
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=CN1	REAL250004924204	0	32	-1.0	-58.96	291.29	0.92	-58.04
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CC(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)N1C=CN=C1	REAL250004924208	0	31	-1.0	-45.23	285.16	1.79	-43.44
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004924209	0	31	-1.0	-59.08	291.16	0.47	-58.61
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924210	0	28	-1.0	-59.73	275.92	0.33	-59.40
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CSC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004924212	0	28	-1.0	-54.08	284.55	0.52	-53.56
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924213	0	34	-1.0	-57.97	303.40	-1.39	-59.36
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CSCC1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004924215	0	32	-1.0	-49.39	300.63	2.02	-47.37
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924216	0	33	-1.0	-50.74	283.73	1.31	-49.43
NC(=O)C1=NN(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004924217	0	28	-1.0	-61.47	280.46	-3.31	-64.78
CC(C)(C)N1N=NC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004924218	0	32	-1.0	-54.46	300.62	-1.12	-55.58
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CC1=C(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)OC=C1	REAL250004924239	0	28	-1.0	-51.88	268.90	0.62	-51.26
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CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924241	0	33	-1.0	-48.34	294.31	1.65	-46.69
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COC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCCC1	REAL250004924245	0	35	-1.0	-51.87	303.87	1.74	-50.13
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924246	0	31	-1.0	-49.38	286.63	1.25	-48.13
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924247	0	31	-1.0	-51.31	272.39	1.12	-50.19
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CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924249	0	32	-1.0	-54.11	277.92	1.11	-53.00
CC(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCCO1	REAL250004924250	0	35	-1.0	-50.16	297.60	0.50	-49.66
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CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004924253	0	28	-1.0	-48.17	270.01	1.03	-47.14
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CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004924255	0	35	-1.0	-50.93	298.61	2.24	-48.69
CC(C)(C)O[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924256	0	35	-1.0	-49.95	308.95	0.71	-49.24
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CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924258	0	25	-1.0	-53.38	246.82	-0.17	-53.55
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924259	0	29	-1.0	-48.95	274.53	-1.76	-50.71
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CC(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CO1	REAL250004924262	0	31	-1.0	-48.39	286.42	1.34	-47.05
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CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924266	0	34	-1.0	-51.87	304.81	1.52	-50.35
COC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004924267	0	29	-1.0	-52.35	267.77	-0.89	-53.24
CCOC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC1	REAL250004924268	0	32	-1.0	-52.85	289.88	1.47	-51.38
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CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004924270	0	34	-1.0	-54.53	305.40	3.16	-51.37
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CC(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=NC=C1	REAL250004924272	0	33	-1.0	-47.98	297.74	1.34	-46.64
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CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924276	0	31	-1.0	-48.36	287.44	1.01	-47.35
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COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1C	REAL250004924278	0	32	-1.0	-53.92	289.23	1.32	-52.60
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004924279	0	31	-1.0	-69.15	290.81	-0.08	-69.23
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924280	0	25	-1.0	-46.64	259.18	-0.09	-46.73
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)=CC(C)=C1	REAL250004924281	0	34	-1.0	-51.45	310.41	3.16	-48.29
CCOC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1	REAL250004924282	0	32	-1.0	-51.05	284.82	-0.11	-51.16
CCCCC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C(C)C	REAL250004924283	0	39	-1.0	-49.45	321.65	3.55	-45.90
COC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCC1	REAL250004924284	0	32	-1.0	-52.74	284.01	1.18	-51.56
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004924285	0	27	-1.0	-50.31	253.76	-0.98	-51.29
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CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004924288	0	25	-1.0	-58.94	264.19	-0.57	-59.51
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CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924293	0	28	-1.0	-53.11	269.59	-0.26	-53.37
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CCC(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C(C)(C)C	REAL250004924297	0	39	-1.0	-50.00	303.99	2.11	-47.89
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924298	0	31	-1.0	-50.24	285.59	2.70	-47.54
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CCOC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C(C)C	REAL250004924304	0	34	-1.0	-50.57	297.94	1.95	-48.62
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CO1)C(C)C	REAL250004924305	0	34	-1.0	-47.86	298.24	-1.10	-48.96
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CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924311	0	31	-1.0	-47.45	280.48	-2.00	-49.45
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CCCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004924433	0	34	-1.0	-53.05	303.48	2.37	-50.68
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CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924435	0	39	-1.0	-50.37	304.93	2.00	-48.37
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CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924450	0	37	0.0	-42.12	302.10	1.69	-40.43
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924450	1	37	0.0	-41.05	294.74	1.53	-39.52
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CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924452	0	32	-1.0	-47.78	284.81	-0.23	-48.01
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COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004924455	0	27	-1.0	-53.30	268.22	-4.15	-57.45
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CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924458	0	29	-1.0	-50.73	271.89	-0.78	-51.51
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC=CC1	REAL250004924463	0	29	-1.0	-50.22	262.74	1.16	-49.06
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)COC1	REAL250004924464	0	32	-1.0	-50.50	277.74	-0.65	-51.15
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CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1C	REAL250004924467	0	30	-1.0	-57.84	279.79	0.55	-57.29
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CC12CCC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)(CC1)CO2	REAL250004924472	0	36	-1.0	-49.93	302.22	0.55	-49.38
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004924473	0	37	-1.0	-51.39	303.44	2.27	-49.12
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)COC1	REAL250004924474	0	35	-1.0	-51.71	297.33	0.02	-51.69
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)N=N1	REAL250004924475	0	27	-1.0	-61.73	263.63	-1.60	-63.33
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004924476	0	30	-1.0	-47.60	285.92	0.81	-46.79
CC1(C)C(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C1(C)C	REAL250004924477	0	37	-1.0	-50.94	310.58	2.49	-48.45
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)C2)C1	REAL250004924478	0	38	-1.0	-51.98	315.94	2.95	-49.03
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CC(C)CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C(C)C	REAL250004924480	0	39	-1.0	-50.55	316.86	2.56	-47.99
CC1(C)C2CCC(C2)C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924481	0	38	-1.0	-52.67	302.03	2.57	-50.10
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CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924483	0	28	-1.0	-50.09	267.19	-2.83	-52.92
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NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CC=N1	REAL250004924486	0	28	-1.0	-54.66	277.33	-3.69	-58.35
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004924487	0	28	-1.0	-64.91	275.98	-3.87	-68.78
CC1(OCC(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC1	REAL250004924488	0	35	-1.0	-52.63	301.19	1.65	-50.98
O=C(CCC1CC(F)(F)C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924489	0	31	-1.0	-47.59	290.52	1.87	-45.72
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=C1F	REAL250004924490	0	27	-1.0	-54.90	267.83	-0.07	-54.97
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004924491	0	30	-1.0	-50.96	269.62	-0.30	-51.26
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924492	0	34	-1.0	-49.04	300.71	2.34	-46.70
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCO1	REAL250004924493	0	35	-1.0	-50.34	295.55	0.13	-50.21
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O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1C[C@@H](OC(F)F)C1	REAL250004924495	0	29	-1.0	-50.90	279.84	-0.51	-51.41
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924496	0	34	-1.0	-46.85	293.76	2.17	-44.68
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COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924498	0	32	-1.0	-51.90	285.15	-0.23	-52.13
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2CCCC21	REAL250004924499	0	32	-1.0	-52.04	276.96	1.88	-50.16
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004924500	0	31	-1.0	-55.05	289.12	0.80	-54.25
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CS1	REAL250004924501	0	27	-1.0	-56.36	274.35	-0.48	-56.84
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCC2CC2CC1	REAL250004924502	0	35	-1.0	-50.24	284.08	2.35	-47.89
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924503	0	35	-1.0	-48.88	293.55	2.54	-46.34
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CCCOCC1	REAL250004924504	0	30	-1.0	-51.46	268.15	-0.24	-51.70
CC1(C)CCC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004924505	0	35	-1.0	-53.32	296.92	2.42	-50.90
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924506	0	28	-1.0	-51.71	272.41	0.59	-51.12
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CC1(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004924508	0	31	-1.0	-48.94	277.05	1.55	-47.39
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CN=C2SCCN12	REAL250004924509	0	27	-1.0	-52.46	272.04	0.36	-52.10
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CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924511	0	35	-1.0	-51.14	295.71	2.42	-48.72
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924512	0	34	-1.0	-53.15	300.98	3.44	-49.71
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004924513	0	28	-1.0	-72.35	270.08	0.75	-71.60
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CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924518	0	27	-1.0	-49.42	264.41	-0.17	-49.59
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COC1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004924520	0	29	-1.0	-51.08	267.71	-0.86	-51.94
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CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004924522	0	24	-1.0	-47.67	252.96	-0.63	-48.30
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CCOCCOCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924524	0	35	-1.0	-49.06	318.59	-0.88	-49.94
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CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCNC(=O)C1	REAL250004924526	0	32	-1.0	-54.74	283.10	-2.27	-57.01
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004924527	0	28	-1.0	-49.25	279.46	1.62	-47.63
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COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1C	REAL250004924533	0	32	-1.0	-53.05	294.68	1.31	-51.74
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CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924870	0	34	-1.0	-51.17	293.96	1.93	-49.24
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924871	0	29	-1.0	-52.04	259.86	-1.22	-53.26
CC1(C)CC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CO1	REAL250004924872	0	35	-1.0	-49.76	303.36	0.42	-49.34
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCCCC(=O)C1	REAL250004924873	0	33	-1.0	-49.66	284.05	0.98	-48.68
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004924874	0	30	-1.0	-47.74	285.24	-0.78	-48.52
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCC2(CCC2)O1	REAL250004924875	0	33	-1.0	-54.88	291.75	1.46	-53.42
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004924876	0	37	-1.0	-49.85	300.76	2.46	-47.39
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=C2CCC2=C1	REAL250004924877	0	29	-1.0	-55.55	272.75	2.61	-52.94
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[C@@H]1C(F)F	REAL250004924878	0	25	-1.0	-48.99	245.11	0.62	-48.37
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=NC2=NC=CN2C=C1	REAL250004924879	0	27	-1.0	-60.35	267.61	2.25	-58.10
CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1Cl	REAL250004924880	0	25	-1.0	-46.04	263.18	-1.36	-47.40
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC(=O)C1	REAL250004924881	0	25	-1.0	-43.14	256.44	-0.61	-43.75
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)(C1)CCO2	REAL250004924882	0	33	-1.0	-49.90	286.15	-0.03	-49.93
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924883	0	31	-1.0	-50.41	283.60	0.93	-49.48
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924884	0	30	-1.0	-51.09	274.09	0.60	-50.49
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC(C2CCC2)C1	REAL250004924885	0	35	-1.0	-51.71	302.60	2.80	-48.91
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCCC2(CCC2)C1	REAL250004924886	0	38	-1.0	-51.13	313.61	3.05	-48.08
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=CCCC1	REAL250004924887	0	32	-1.0	-51.40	277.81	1.70	-49.70
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC2=C1COC2	REAL250004924888	0	30	-1.0	-54.21	278.69	0.55	-53.66
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCS1	REAL250004924889	0	32	-1.0	-47.96	281.55	1.98	-45.98
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(C2CCC2)CC1	REAL250004924890	0	32	-1.0	-52.89	280.19	2.13	-50.76
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(C2=CC=NC=C2)CC1	REAL250004924891	0	31	-1.0	-50.54	283.91	1.89	-48.65
COC12CCC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)(CC1)C2	REAL250004924892	0	36	-1.0	-51.68	307.40	0.46	-51.22
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924893	0	30	-1.0	-48.82	273.09	0.95	-47.87
COC1CC(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004924894	0	35	-1.0	-50.71	310.78	0.66	-50.05
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=NO1	REAL250004924895	0	30	-1.0	-55.13	282.72	0.62	-54.51
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(F)CC2(CCC2)C1	REAL250004924896	0	32	-1.0	-49.35	289.64	2.05	-47.30
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=NNC=C1C1CCC1	REAL250004924897	0	32	-1.0	-49.35	290.97	0.21	-49.14
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=C(C2CCC2)C=NN1	REAL250004924897	1	32	-1.0	-49.35	290.97	0.21	-49.14
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@]12COC[C@H]1C2(F)F	REAL250004924898	0	27	-1.0	-49.21	265.40	-1.05	-50.26
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924899	0	24	-1.0	-54.19	242.56	0.72	-53.47
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924900	0	32	-1.0	-46.56	284.70	-2.21	-48.77
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=CS1	REAL250004924901	0	28	-1.0	-52.21	274.76	1.65	-50.56
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004924902	0	34	0.0	-58.05	292.71	1.32	-56.73
CCCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=N1	REAL250004924903	0	33	-1.0	-54.01	309.14	-0.16	-54.17
CCCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=NN1C	REAL250004924904	0	34	-1.0	-59.99	311.95	0.91	-59.08
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004924905	0	34	-1.0	-48.30	309.02	1.51	-46.79
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=NO1	REAL250004924906	0	33	-1.0	-53.77	305.45	1.32	-52.45
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924907	0	31	-1.0	-54.93	293.30	1.42	-53.51
O=C([N-]S(=O)(=O)C1=CC=CO1)C(F)C1CCOCC1	REAL250004924908	0	32	-1.0	-48.52	287.53	-0.35	-48.87
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924909	0	30	-1.0	-52.04	268.94	0.62	-51.42
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC2CC2C1	REAL250004924910	0	30	-1.0	-46.74	280.78	1.55	-45.19
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924911	0	36	-1.0	-48.36	310.50	0.94	-47.42
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924912	0	32	-1.0	-46.70	286.14	-2.32	-49.02
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004924913	0	30	-1.0	-50.22	274.78	-2.16	-52.38
CC1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C(C)O1	REAL250004924914	0	35	-1.0	-47.68	298.46	0.26	-47.42
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=COC(Cl)=C1	REAL250004924915	0	22	-1.0	-47.97	245.01	-0.24	-48.21
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)SC(F)=C1	REAL250004924916	0	25	-1.0	-46.45	259.72	0.98	-45.47
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)[C@@H]1C(F)F	REAL250004924917	0	31	-1.0	-53.32	278.14	1.72	-51.60
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC(C2CC2)=CC=N1	REAL250004924918	0	31	-1.0	-56.95	290.51	1.45	-55.50
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C(C)=N1	REAL250004924919	0	30	-1.0	-44.93	283.70	-3.40	-48.33
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924920	0	33	-1.0	-48.43	300.33	1.35	-47.08
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C2C3CC1CC32	REAL250004924921	0	30	-1.0	-52.55	265.15	1.79	-50.76
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC(N2C=CN=C2)C1	REAL250004924922	0	32	-1.0	-53.49	293.07	2.16	-51.33
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCCN2C=NN=C12	REAL250004924923	0	31	-1.0	-62.42	282.05	1.97	-60.45
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924924	0	29	-1.0	-51.00	269.58	1.57	-49.43
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CN1C	REAL250004924925	0	29	-1.0	-60.15	273.57	1.23	-58.92
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C(F)=C1	REAL250004924926	0	31	-1.0	-56.67	292.65	2.78	-53.89
C[NH+](C)CCSCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004924927	0	34	0.0	-66.04	310.06	1.52	-64.52
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004924928	0	37	0.0	-52.58	306.36	1.84	-50.74
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004924928	1	37	0.0	-52.58	306.36	1.84	-50.74
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004924929	0	32	-1.0	-52.00	295.50	3.21	-48.79
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004924930	0	24	-1.0	-50.78	244.35	-3.41	-54.19
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004924931	0	31	-1.0	-51.62	284.62	2.74	-48.88
CNC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004924932	0	34	-1.0	-57.63	306.66	-0.85	-58.48
CNC(=O)NC1=CC=C(S(=O)(=O)[N-]C(C)=O)C=C1	REAL250004924933	0	30	-1.0	-55.40	275.82	-2.45	-57.85
CNC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1	REAL250004924934	0	36	-1.0	-56.25	316.66	-0.97	-57.22
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(NC(=O)NC)C=C1	REAL250004924935	0	36	-1.0	-55.90	317.61	-0.87	-56.77
CCC(=O)[N-]S(=O)(=O)C1=CC=C(NC(=O)NC)C=C1	REAL250004924936	0	33	-1.0	-55.66	296.11	-1.64	-57.30
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004924937	0	31	-1.0	-50.40	289.53	2.59	-47.81
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004924938	0	38	-1.0	-57.87	326.06	3.02	-54.85
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004924939	0	38	-1.0	-52.22	296.16	1.97	-50.25
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2CCCC2C)O1	REAL250004924940	0	38	-1.0	-55.94	326.91	4.18	-51.76
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004924941	0	35	-1.0	-54.79	310.90	4.47	-50.32
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004924942	0	37	-1.0	-51.16	318.85	4.73	-46.43
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004924943	0	43	-1.0	-52.17	332.27	4.91	-47.26
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2C)C=C1	REAL250004924944	0	40	-1.0	-52.88	333.83	5.34	-47.54
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=C1F	REAL250004924945	0	37	-1.0	-53.09	316.74	4.79	-48.30
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=N1	REAL250004924946	0	37	-1.0	-50.69	317.15	0.81	-49.88
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004924947	0	41	-1.0	-55.08	314.11	4.43	-50.65
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004924948	0	34	-1.0	-50.52	286.98	4.31	-46.21
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004924949	0	33	-1.0	-53.31	285.02	2.31	-51.00
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004924950	0	34	-1.0	-50.86	293.19	3.94	-46.92
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004924951	0	31	-1.0	-55.38	262.99	2.14	-53.24
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)SC=C1	REAL250004924952	0	34	-1.0	-54.41	298.15	3.64	-50.77
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)S1	REAL250004924953	0	34	-1.0	-55.75	303.08	3.79	-51.96
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004924954	0	35	-1.0	-55.64	305.00	3.36	-52.28
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=C1	REAL250004924955	0	38	-1.0	-55.52	319.46	3.39	-52.13
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004924956	0	34	-1.0	-60.90	285.13	4.30	-56.60
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004924957	0	34	-1.0	-56.71	280.45	4.23	-52.48
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004924958	0	40	-1.0	-51.49	324.22	5.62	-45.87
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004924959	0	40	-1.0	-52.64	305.11	4.38	-48.26
CCCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004924960	0	39	-1.0	-50.83	307.31	4.16	-46.67
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004924961	0	31	-1.0	-55.71	281.22	2.95	-52.76
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=CO1	REAL250004924962	0	34	-1.0	-55.02	290.80	2.74	-52.28
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004924963	0	38	-1.0	-53.52	308.23	4.19	-49.33
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004924964	0	31	-1.0	-56.65	272.79	1.98	-54.67
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004924965	0	38	-1.0	-59.32	319.53	3.38	-55.94
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004924966	0	35	-1.0	-50.17	310.86	4.48	-45.69
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004924967	0	37	-1.0	-52.81	296.21	3.57	-49.24
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004924968	0	37	-1.0	-55.64	306.09	4.70	-50.94
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004924969	0	40	-1.0	-56.07	327.46	5.36	-50.71
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=CC(C)=C1	REAL250004924970	0	40	-1.0	-58.24	332.86	5.40	-52.84
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004924971	0	43	-1.0	-51.87	338.12	5.06	-46.81
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004924972	0	34	-1.0	-54.57	286.98	4.31	-50.26
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004924973	0	37	-1.0	-48.93	318.59	4.75	-44.18
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004924974	0	31	-1.0	-54.86	281.24	3.00	-51.86
CC1CCCC1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004924975	0	39	-1.0	-49.03	296.00	3.63	-45.40
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=NN1C	REAL250004924976	0	37	-1.0	-55.41	310.00	2.22	-53.19
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004924977	0	40	-1.0	-49.76	336.07	2.48	-47.28
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=N1	REAL250004924978	0	36	-1.0	-59.68	298.02	2.95	-56.73
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=C1	REAL250004924979	0	40	-1.0	-56.27	323.46	5.69	-50.58
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C(C)=C1	REAL250004924980	0	40	-1.0	-55.74	327.47	5.38	-50.36
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004924981	0	37	-1.0	-55.72	317.85	4.70	-51.02
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004924982	0	37	-1.0	-57.37	301.99	4.91	-52.46
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=C1C	REAL250004924983	0	40	-1.0	-57.89	318.95	5.45	-52.44
CC(C)CCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004924984	0	39	-1.0	-51.04	303.38	3.89	-47.15
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004924985	0	34	-1.0	-54.96	294.46	1.78	-53.18
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004924986	0	38	-1.0	-52.34	306.30	4.15	-48.19
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C(C)O1	REAL250004924987	0	37	-1.0	-55.55	312.71	3.57	-51.98
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004924988	0	40	-1.0	-52.81	329.58	5.20	-47.61
CC1CCCC1S(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004924989	0	37	-1.0	-61.52	307.12	3.46	-58.06
CC1CCCC1S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004924990	0	32	-1.0	-53.64	286.69	2.89	-50.75
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004924991	0	35	-1.0	-56.99	284.64	4.09	-52.90
COC(=O)NCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004924992	0	35	-1.0	-46.89	292.31	-1.07	-47.96
CSC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004924993	0	34	-1.0	-53.28	284.56	2.86	-50.42
CCSCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004924994	0	37	-1.0	-48.82	309.01	3.95	-44.87
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)O1	REAL250004924995	0	37	-1.0	-56.09	306.40	3.74	-52.35
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004924996	0	37	-1.0	-49.57	314.86	2.86	-46.71
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=NN1C	REAL250004924997	0	40	-1.0	-56.07	332.30	2.96	-53.11
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004924998	0	37	-1.0	-50.09	314.57	1.71	-48.38
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004924999	0	41	-1.0	-53.47	330.34	2.78	-50.69
CC1CCCC1S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004925000	0	36	-1.0	-52.76	288.07	1.12	-51.64
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004925001	0	36	-1.0	-48.91	296.93	3.51	-45.40
COCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925002	0	37	-1.0	-52.51	297.99	1.67	-50.84
CCOC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925003	0	37	-1.0	-54.52	297.74	2.77	-51.75
CCOCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925004	0	40	-1.0	-52.54	319.84	2.63	-49.91
CC(C)OCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925005	0	40	-1.0	-49.56	328.22	2.46	-47.10
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925006	0	38	-1.0	-57.22	313.06	1.82	-55.40
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925007	0	35	-1.0	-61.05	285.94	2.68	-58.37
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004925008	0	38	-1.0	-52.22	325.01	2.83	-49.39
CC1CCCC1S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004925009	0	38	-1.0	-54.19	318.41	3.50	-50.69
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=C1	REAL250004925010	0	37	-1.0	-57.11	311.46	4.76	-52.35
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004925011	0	40	-1.0	-51.82	306.01	4.42	-47.40
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1C	REAL250004925012	0	40	-1.0	-55.84	314.07	5.41	-50.43
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004925013	0	34	-1.0	-50.73	302.42	3.61	-47.12
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925014	0	45	-1.0	-50.83	340.46	5.96	-44.87
CCC(CC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925015	0	39	-1.0	-51.02	297.61	4.36	-46.66
CCCCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925016	0	42	-1.0	-50.66	328.81	4.94	-45.72
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925017	0	37	-1.0	-58.17	303.62	0.15	-58.02
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004925018	0	38	-1.0	-57.29	308.45	2.63	-54.66
COCCSCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925019	0	38	-1.0	-50.52	321.02	2.23	-48.29
CCOC1CC1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925020	0	38	-1.0	-51.20	318.50	2.37	-48.83
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925021	0	35	-1.0	-47.22	296.46	2.68	-44.54
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925022	0	38	-1.0	-47.04	315.25	3.36	-43.68
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925023	0	37	-1.0	-49.24	301.88	0.37	-48.87
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)O1	REAL250004925024	0	34	-1.0	-56.62	294.38	2.81	-53.81
C=CCSCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925025	0	35	-1.0	-52.12	300.15	3.71	-48.41
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)OC=C1	REAL250004925026	0	34	-1.0	-55.72	280.89	2.78	-52.94
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C(C)O1	REAL250004925027	0	40	-1.0	-58.38	337.79	4.23	-54.15
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)N1C	REAL250004925028	0	38	-1.0	-58.09	314.30	4.43	-53.66
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925029	0	37	-1.0	-51.97	312.47	4.77	-47.20
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004925030	0	38	-1.0	-49.97	313.54	2.63	-47.34
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C(C)N1C	REAL250004925031	0	41	-1.0	-62.42	334.42	4.54	-57.88
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004925032	0	37	-1.0	-51.39	314.58	3.58	-47.81
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925033	0	36	-1.0	-50.08	301.68	3.00	-47.08
CC1CCCC1S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004925034	0	41	-1.0	-54.71	322.08	4.12	-50.59
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925035	0	40	-1.0	-48.84	322.47	1.18	-47.66
CC1CCCC1S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004925036	0	37	-1.0	-50.68	314.83	2.64	-48.04
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925037	0	37	-1.0	-59.79	300.40	1.90	-57.89
CC(C)SCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925038	0	37	-1.0	-52.50	305.62	3.78	-48.72
CCCCSCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925039	0	40	-1.0	-51.73	330.34	4.73	-47.00
CSCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925040	0	31	-1.0	-51.92	265.88	2.26	-49.66
CSCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925041	0	34	-1.0	-48.61	287.55	3.07	-45.54
CC1CCCC1S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004925042	0	40	-1.0	-53.34	331.81	4.11	-49.23
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925043	0	38	-1.0	-62.53	317.38	4.48	-58.05
CCCCCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925044	0	45	-1.0	-50.63	350.31	5.72	-44.91
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925045	0	40	-1.0	-50.21	333.41	2.25	-47.96
CCCSCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925046	0	37	-1.0	-51.98	308.84	3.95	-48.03
CC(=CC(=O)[N-]S(=O)(=O)C1CCCC1C)C1CC1	REAL250004925047	0	38	-1.0	-53.52	310.04	4.39	-49.13
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=CC=N1	REAL250004925048	0	37	-1.0	-53.78	317.41	0.80	-52.98
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004925049	0	36	-1.0	-66.17	313.59	-1.41	-67.58
CC1CCCC1S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004925050	0	42	-1.0	-54.15	337.94	5.67	-48.48
CC1CCCC1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004925051	0	38	-1.0	-54.91	307.14	4.25	-50.66
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925052	0	37	-1.0	-52.00	310.94	2.82	-49.18
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004925053	0	40	-1.0	-53.40	336.64	3.25	-50.15
CCOC(CC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925054	0	40	-1.0	-55.00	314.21	3.42	-51.58
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925055	0	43	-1.0	-54.80	339.34	4.25	-50.55
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925056	0	40	-1.0	-52.82	315.46	4.65	-48.17
CC1CCCC1S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004925057	0	33	-1.0	-66.78	293.95	-1.21	-67.99
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925058	0	41	-1.0	-55.56	338.89	4.18	-51.38
CC(CC(=O)[N-]S(=O)(=O)C1CCCC1C)C1CC1	REAL250004925059	0	40	-1.0	-50.62	311.01	4.65	-45.97
CC(C)OCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925060	0	37	-1.0	-54.11	297.66	2.79	-51.32
CC1CCCC1S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004925061	0	44	-1.0	-50.38	341.37	6.07	-44.31
C=CCCOCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925062	0	38	-1.0	-53.34	311.70	3.41	-49.93
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C(=O)N1	REAL250004925063	0	37	-1.0	-69.86	314.25	1.92	-67.94
COCCOCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925064	0	41	-1.0	-50.88	331.97	1.13	-49.75
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004925065	0	35	-1.0	-48.65	283.47	-0.57	-49.22
CCCOCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925066	0	37	-1.0	-53.59	298.89	2.85	-50.74
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925067	0	43	-1.0	-54.37	340.74	4.34	-50.03
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925068	0	43	-1.0	-53.47	337.95	4.14	-49.33
COCCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925069	0	40	-1.0	-50.24	319.48	2.45	-47.79
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925070	0	41	-1.0	-54.33	332.05	4.12	-50.21
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)S1	REAL250004925071	0	33	-1.0	-53.63	288.67	2.02	-51.61
CCC(OC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925072	0	37	-1.0	-54.30	292.42	2.47	-51.83
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004925073	0	34	-1.0	-51.12	288.98	2.24	-48.88
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004925074	0	34	-1.0	-48.54	288.51	3.92	-44.62
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004925075	0	37	-1.0	-54.03	305.77	2.62	-51.41
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925076	0	40	-1.0	-52.59	332.75	3.67	-48.92
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925077	0	40	-1.0	-53.23	333.83	5.33	-47.90
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925078	0	39	-1.0	-52.85	297.47	3.52	-49.33
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004925079	0	43	-1.0	-52.64	316.25	4.87	-47.77
COC(C)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925080	0	37	-1.0	-52.76	295.62	2.38	-50.38
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004925081	0	41	-1.0	-51.03	309.76	2.33	-48.70
CCCC(C)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925082	0	42	-1.0	-50.48	320.77	4.58	-45.90
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925083	0	45	-1.0	-50.55	337.92	5.09	-45.46
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925084	0	37	-1.0	-61.37	316.01	4.80	-56.57
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004925085	0	38	-1.0	-50.46	305.57	1.86	-48.60
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004925086	0	30	-1.0	-57.90	266.28	1.05	-56.85
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004925087	0	44	-1.0	-53.59	337.75	5.25	-48.34
CCC=C(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925088	0	37	-1.0	-54.65	293.96	4.04	-50.61
CC1CCCC1S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004925089	0	40	-1.0	-58.08	326.71	3.59	-54.49
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)N=CO1	REAL250004925090	0	33	-1.0	-56.09	275.82	-0.55	-56.64
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004925091	0	40	-1.0	-53.65	305.14	4.22	-49.43
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004925092	0	37	-1.0	-72.65	313.02	3.22	-69.43
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004925093	0	30	-1.0	-56.46	267.31	-1.51	-57.97
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925094	0	38	-1.0	-53.67	314.45	-0.44	-54.11
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004925095	0	41	-1.0	-52.23	318.71	5.04	-47.19
CC1CCCC1S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004925096	0	45	-1.0	-51.24	341.04	5.06	-46.18
CCC(CC(=O)[N-]S(=O)(=O)C1CCCC1C)C(C)C	REAL250004925097	0	45	-1.0	-51.97	330.35	4.77	-47.20
COCC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925098	0	37	-1.0	-49.13	296.32	1.61	-47.52
C=CCOCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925099	0	35	-1.0	-53.94	290.29	2.62	-51.32
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=CC=C1F	REAL250004925100	0	37	-1.0	-51.35	316.73	4.78	-46.57
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925101	0	37	-1.0	-56.53	312.59	2.35	-54.18
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=N1	REAL250004925102	0	37	-1.0	-54.92	315.98	2.65	-52.27
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=N1	REAL250004925103	0	36	-1.0	-48.10	312.06	-1.23	-49.33
CCCCOCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925104	0	40	-1.0	-53.50	320.39	3.63	-49.87
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004925105	0	41	-1.0	-50.22	313.72	2.67	-47.55
CSCC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925106	0	37	-1.0	-49.08	306.09	3.64	-45.44
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004925107	0	38	-1.0	-54.03	307.97	5.38	-48.65
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004925108	0	43	-1.0	-53.31	328.26	4.63	-48.68
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004925109	0	37	-1.0	-50.96	296.06	4.18	-46.78
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925110	0	39	-1.0	-50.85	297.38	3.66	-47.19
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004925111	0	38	-1.0	-49.91	313.98	3.96	-45.95
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=N1	REAL250004925112	0	40	-1.0	-62.54	333.94	3.10	-59.44
CC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C(C)(C)C	REAL250004925113	0	42	-1.0	-49.81	309.42	3.99	-45.82
COC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925114	0	37	-1.0	-55.46	289.26	2.24	-53.22
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004925115	0	39	-1.0	-49.68	305.49	2.00	-47.68
CCCC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925116	0	39	-1.0	-51.84	303.11	3.90	-47.94
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)N=NN1C	REAL250004925117	0	36	-1.0	-57.12	305.08	0.73	-56.39
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004925118	0	42	-1.0	-51.72	329.15	4.13	-47.59
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004925119	0	35	-1.0	-51.79	278.47	3.62	-48.17
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)N=CO1	REAL250004925120	0	36	-1.0	-57.06	306.78	0.06	-57.00
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004925121	0	44	-1.0	-53.68	349.53	5.58	-48.10
CSCCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925122	0	40	-1.0	-49.91	330.55	4.61	-45.30
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004925123	0	38	-1.0	-51.34	306.79	1.71	-49.63
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004925124	0	43	-1.0	-52.40	325.94	4.99	-47.41
CC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C1=CC=CO1	REAL250004925125	0	37	-1.0	-55.00	313.27	3.87	-51.13
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925126	0	37	-1.0	-52.98	317.87	4.80	-48.18
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004925127	0	37	-1.0	-52.13	300.33	3.75	-48.38
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925128	0	42	-1.0	-49.62	319.84	3.96	-45.66
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2CCCC2C)O1	REAL250004925129	0	40	-1.0	-56.04	325.73	4.84	-51.20
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925130	0	36	-1.0	-52.58	301.29	2.93	-49.65
CC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C1CCCC1	REAL250004925131	0	43	-1.0	-52.73	323.03	4.93	-47.80
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C(F)=C1	REAL250004925132	0	37	-1.0	-61.01	316.01	4.81	-56.20
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004925133	0	37	-1.0	-53.61	294.16	3.95	-49.66
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925134	0	34	-1.0	-54.25	288.64	3.74	-50.51
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004925135	0	32	-1.0	-47.97	302.85	3.59	-44.38
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)O1	REAL250004925136	0	37	-1.0	-57.04	312.28	3.45	-53.59
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004925137	0	40	-1.0	-51.70	322.16	4.53	-47.17
C=CCOCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925138	0	41	-1.0	-52.65	332.74	3.21	-49.44
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004925139	0	33	-1.0	-53.33	270.69	1.71	-51.62
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004925140	0	33	-1.0	-45.41	282.44	2.99	-42.42
CC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C1CC1	REAL250004925141	0	37	-1.0	-51.55	302.91	3.80	-47.75
CC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C1=CN(C)N=C1	REAL250004925142	0	40	-1.0	-56.04	324.69	3.17	-52.87
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004925143	0	37	-1.0	-52.31	314.57	3.42	-48.89
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925144	0	45	-1.0	-50.99	330.84	4.81	-46.18
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925145	0	36	-1.0	-58.10	292.44	2.96	-55.14
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCC1	REAL250004925146	0	40	-1.0	-54.28	306.68	4.15	-50.13
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004925147	0	43	-1.0	-53.40	332.09	4.66	-48.74
CCOCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925148	0	37	-1.0	-48.87	298.34	1.87	-47.00
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004925149	0	41	-1.0	-52.19	318.26	2.61	-49.58
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004925150	0	32	-1.0	-51.60	292.69	3.55	-48.05
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004925151	0	37	-1.0	-53.88	297.51	3.54	-50.34
C=CCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925152	0	37	-1.0	-50.84	298.62	3.94	-46.90
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2CCCC2C)O1	REAL250004925153	0	40	-1.0	-51.65	336.50	4.41	-47.24
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=N1	REAL250004925154	0	37	-1.0	-56.29	308.61	0.86	-55.43
CC1CCCC1S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004925155	0	39	-1.0	-57.35	322.45	1.35	-56.00
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004925156	0	41	-1.0	-54.37	325.43	4.93	-49.44
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004925157	0	34	-1.0	-46.39	282.92	3.30	-43.09
CCCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004925158	0	40	-1.0	-54.21	315.40	4.75	-49.46
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925159	0	45	-1.0	-54.79	338.95	4.33	-50.46
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004925160	0	35	-1.0	-55.33	280.85	3.74	-51.59
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004925161	0	35	-1.0	-61.51	299.22	3.61	-57.90
CC1CCCC1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004925162	0	35	-1.0	-55.38	291.59	3.66	-51.72
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004925163	0	41	-1.0	-55.70	326.53	3.54	-52.16
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004925164	0	38	-1.0	-53.96	307.08	1.83	-52.13
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)COC1	REAL250004925165	0	38	-1.0	-52.92	298.09	1.75	-51.17
COCC(C)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925166	0	40	-1.0	-51.62	313.98	2.27	-49.35
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925167	0	40	-1.0	-52.40	330.70	3.86	-48.54
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004925168	0	36	-1.0	-52.26	307.26	2.88	-49.38
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925169	0	40	-1.0	-55.13	324.62	5.41	-49.72
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004925170	0	38	-1.0	-51.61	310.82	0.25	-51.36
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925171	0	36	-1.0	-52.91	301.32	2.89	-50.02
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925172	0	40	-1.0	-53.88	316.60	4.21	-49.67
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004925173	0	38	-1.0	-54.18	310.25	4.39	-49.79
CCC(CC)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925174	0	42	-1.0	-51.30	317.30	4.43	-46.87
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004925175	0	33	-1.0	-48.51	281.96	2.51	-46.00
CCCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCC1	REAL250004925176	0	43	-1.0	-55.25	330.51	4.97	-50.28
CCC(=CC(=O)[N-]S(=O)(=O)C1CCCC1C)CC	REAL250004925177	0	40	-1.0	-52.48	312.71	4.57	-47.91
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925178	0	36	-1.0	-53.35	297.00	3.08	-50.27
CC1CCC(CC(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004925179	0	43	-1.0	-52.03	336.16	4.90	-47.13
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004925180	0	41	-1.0	-54.99	328.75	4.89	-50.10
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004925181	0	40	-1.0	-54.83	308.84	4.20	-50.63
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004925182	0	35	-1.0	-47.57	295.15	3.30	-44.27
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004925183	0	36	-1.0	-57.01	308.44	2.48	-54.53
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004925183	1	36	-1.0	-57.01	308.44	2.48	-54.53
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004925184	0	37	-1.0	-52.92	298.26	3.59	-49.33
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925185	0	37	-1.0	-57.31	304.53	3.57	-53.74
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925186	0	39	-1.0	-48.53	314.74	3.16	-45.37
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925187	0	41	-1.0	-50.84	327.00	5.34	-45.50
CSC=CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925188	0	32	-1.0	-52.28	278.60	2.76	-49.52
CCC1CCC(C(=O)[N-]S(=O)(=O)C2CCCC2C)O1	REAL250004925189	0	41	-1.0	-57.07	321.27	3.85	-53.22
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCCC1	REAL250004925190	0	43	-1.0	-52.64	329.05	5.37	-47.27
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1F	REAL250004925191	0	37	-1.0	-62.13	314.91	4.77	-57.36
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925192	0	39	-1.0	-58.28	320.08	3.52	-54.76
CC1CCCC1S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004925193	0	41	-1.0	-52.64	330.77	5.73	-46.91
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004925194	0	37	-1.0	-52.77	299.55	3.62	-49.15
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)N=C1	REAL250004925195	0	36	-1.0	-59.23	307.34	2.83	-56.40
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2C)O1	REAL250004925196	0	37	-1.0	-54.26	305.62	3.79	-50.47
CCCC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C(C)C	REAL250004925197	0	45	-1.0	-51.57	334.27	5.52	-46.05
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925198	0	41	-1.0	-57.97	334.65	5.42	-52.55
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925199	0	37	-1.0	-60.34	315.07	1.89	-58.45
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925200	0	45	-1.0	-51.40	340.55	5.91	-45.49
CC1CCCC1S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004925201	0	33	-1.0	-53.60	287.80	3.59	-50.01
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925202	0	40	-1.0	-49.75	314.84	2.24	-47.51
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004925203	0	34	-1.0	-53.19	283.71	2.96	-50.23
CSC(C)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925204	0	37	-1.0	-52.99	303.37	3.60	-49.39
COCCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004925205	0	41	-1.0	-53.43	329.46	2.88	-50.55
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925206	0	37	-1.0	-49.67	312.47	4.77	-44.90
CCC(SC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925207	0	37	-1.0	-49.52	304.71	3.70	-45.82
CC1CCCC1S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004925208	0	41	-1.0	-55.40	320.13	3.87	-51.53
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004925209	0	38	-1.0	-55.66	297.20	3.11	-52.55
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCC1	REAL250004925210	0	38	-1.0	-54.87	306.47	4.25	-50.62
CCC(C)OCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925211	0	40	-1.0	-54.44	318.43	3.59	-50.85
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004925212	0	37	-1.0	-52.44	290.08	3.79	-48.65
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004925213	0	41	-1.0	-55.23	311.30	4.64	-50.59
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004925214	0	38	-1.0	-54.67	305.89	4.14	-50.53
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004925215	0	35	-1.0	-54.22	280.08	0.94	-53.28
CC1CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925216	0	40	-1.0	-53.24	310.88	4.05	-49.19
COCCCOCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925217	0	41	-1.0	-55.26	332.56	1.92	-53.34
CC1CCCC1S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004925218	0	40	-1.0	-55.00	321.30	3.03	-51.97
COCCCC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925219	0	43	-1.0	-50.89	336.79	2.97	-47.92
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=CC(=O)N1	REAL250004925220	0	37	-1.0	-60.48	316.21	1.57	-58.91
CSC(C)CCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925221	0	40	-1.0	-52.69	334.89	4.22	-48.47
C#CCCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925222	0	38	-1.0	-50.74	313.09	4.68	-46.06
COCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004925223	0	38	-1.0	-56.03	303.97	3.05	-52.98
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C(C)=N1	REAL250004925224	0	38	-1.0	-47.88	308.79	2.80	-45.08
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)OC=N1	REAL250004925225	0	33	-1.0	-52.23	275.68	-0.58	-52.81
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)O1	REAL250004925226	0	36	-1.0	-53.65	307.15	0.00	-53.65
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925227	0	40	-1.0	-56.76	334.07	3.06	-53.70
CC1CCCC1S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004925228	0	30	-1.0	-44.22	274.64	3.00	-41.22
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004925229	0	39	-1.0	-51.37	328.67	3.69	-47.68
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925230	0	38	-1.0	-48.00	322.48	-0.32	-48.32
CC(C(=O)[N-]S(=O)(=O)C1CCCC1C)=C1CCCC1	REAL250004925231	0	41	-1.0	-56.40	325.76	5.03	-51.37
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004925232	0	39	-1.0	-49.99	319.10	3.85	-46.14
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004925233	0	39	-1.0	-54.59	328.01	3.70	-50.89
C#CCOCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925234	0	36	-1.0	-49.59	304.13	2.41	-47.18
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925235	0	45	-1.0	-50.00	328.43	4.92	-45.08
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004925236	0	41	-1.0	-51.62	320.12	2.46	-49.16
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004925237	0	40	-1.0	-52.66	307.52	4.34	-48.32
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004925238	0	34	-1.0	-51.04	297.47	2.69	-48.35
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004925239	0	32	-1.0	-47.78	270.48	2.26	-45.52
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925240	0	42	-1.0	-53.62	313.40	4.00	-49.62
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004925241	0	39	-1.0	-51.26	316.35	2.37	-48.89
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004925242	0	36	-1.0	-54.38	297.12	1.87	-52.51
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004925243	0	37	-1.0	-50.99	305.83	3.54	-47.45
CC#CCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925244	0	38	-1.0	-53.36	313.42	4.85	-48.51
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004925245	0	38	-1.0	-49.34	296.48	1.63	-47.71
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004925246	0	38	-1.0	-52.40	296.60	4.29	-48.11
CC1CCCC1S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004925247	0	40	-1.0	-51.18	318.91	-0.37	-51.55
COC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCC1	REAL250004925248	0	38	-1.0	-52.41	306.46	1.93	-50.48
CC(=O)NCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925249	0	34	-1.0	-48.50	281.19	-0.48	-48.98
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925250	0	33	-1.0	-47.70	282.67	2.37	-45.33
CCC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=NN1C	REAL250004925251	0	40	-1.0	-63.34	335.28	2.97	-60.37
CC1CCCC1S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004925252	0	40	-1.0	-51.18	309.59	-0.48	-51.66
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004925253	0	41	-1.0	-55.11	311.18	2.49	-52.62
C#CCCCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925254	0	41	-1.0	-52.43	334.59	5.46	-46.97
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004925255	0	43	-1.0	-53.21	336.53	4.74	-48.47
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=N1	REAL250004925256	0	40	-1.0	-54.35	337.48	3.41	-50.94
COC(C)CCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925257	0	40	-1.0	-52.62	327.13	2.29	-50.33
C[C@H](C(=O)[N-]S(=O)(=O)C1CCCC1C)C1=CC=CC=C1	REAL250004925258	0	40	-1.0	-53.32	329.35	5.19	-48.13
C[C@@H](C(=O)[N-]S(=O)(=O)C1CCCC1C)C1=CC=CC=C1	REAL250004925259	0	40	-1.0	-53.28	329.35	5.19	-48.09
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925260	0	42	-1.0	-51.53	315.69	4.30	-47.23
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925261	0	43	-1.0	-52.60	340.11	3.38	-49.22
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004925262	0	38	-1.0	-53.12	307.13	2.19	-50.93
C=CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCC1	REAL250004925263	0	41	-1.0	-52.49	313.26	5.20	-47.29
COC1(CC(=O)[N-]S(=O)(=O)C2CCCC2C)CCC1	REAL250004925264	0	41	-1.0	-55.02	325.64	2.66	-52.36
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004925265	0	41	-1.0	-54.26	309.32	3.38	-50.88
C#CCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925266	0	35	-1.0	-52.34	291.59	3.90	-48.44
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004925267	0	39	-1.0	-54.59	328.01	3.70	-50.89
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004925268	0	37	-1.0	-51.31	303.42	3.70	-47.61
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004925269	0	38	-1.0	-51.95	323.00	3.49	-48.46
CCC(C)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925270	0	39	-1.0	-50.60	299.27	3.83	-46.77
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004925271	0	43	-1.0	-53.06	318.33	4.67	-48.39
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2CCCC2C)C=N1	REAL250004925272	0	40	-1.0	-54.10	327.30	3.49	-50.61
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=N1	REAL250004925273	0	40	-1.0	-55.02	334.64	3.16	-51.86
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004925274	0	36	-1.0	-56.36	307.23	3.12	-53.24
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004925275	0	38	-1.0	-52.23	320.14	1.46	-50.77
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=CO1	REAL250004925276	0	34	-1.0	-56.50	285.22	2.97	-53.53
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004925277	0	34	-1.0	-59.20	291.51	1.11	-58.09
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925278	0	43	-1.0	-52.93	321.82	4.86	-48.07
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)CO1	REAL250004925279	0	38	-1.0	-49.72	306.74	1.76	-47.96
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925280	0	36	-1.0	-48.92	285.42	3.21	-45.71
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925281	0	37	-1.0	-51.20	301.32	3.26	-47.94
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004925282	0	41	-1.0	-56.22	321.03	4.87	-51.35
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004925283	0	34	-1.0	-52.72	293.17	2.63	-50.09
CC1CCCC1S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004925284	0	36	-1.0	-49.90	308.63	1.42	-48.48
COC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C(C)C	REAL250004925285	0	40	-1.0	-54.11	309.36	3.54	-50.57
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004925286	0	38	-1.0	-54.55	314.50	1.56	-52.99
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004925287	0	43	-1.0	-54.03	330.86	4.59	-49.44
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004925288	0	38	-1.0	-55.38	302.68	-0.05	-55.43
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004925289	0	40	-1.0	-49.86	334.09	3.01	-46.85
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004925290	0	37	-1.0	-51.37	292.01	3.74	-47.63
CCC1=NC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=CO1	REAL250004925291	0	36	-1.0	-56.42	310.77	0.00	-56.42
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004925292	0	41	-1.0	-53.87	324.57	4.81	-49.06
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925293	0	38	-1.0	-60.80	318.62	3.14	-57.66
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925294	0	43	-1.0	-52.63	336.50	4.87	-47.76
CC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C1=CC=CC=C1	REAL250004925295	0	40	-1.0	-53.37	329.35	5.19	-48.18
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004925296	0	32	-1.0	-52.82	280.89	1.99	-50.83
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925297	0	39	-1.0	-60.53	329.00	3.45	-57.08
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004925298	0	37	-1.0	-49.47	292.42	3.79	-45.68
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004925299	0	34	-1.0	-51.44	284.44	3.02	-48.42
CCOCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004925300	0	41	-1.0	-58.24	330.61	3.17	-55.07
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2C)O1	REAL250004925301	0	41	-1.0	-56.84	314.25	4.03	-52.81
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925302	0	45	-1.0	-53.87	335.04	4.78	-49.09
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004925303	0	34	-1.0	-51.68	286.04	3.52	-48.16
CCCCC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925304	0	42	-1.0	-51.78	324.61	4.68	-47.10
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004925305	0	33	-1.0	-47.12	284.01	0.84	-46.28
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004925306	0	41	-1.0	-51.09	317.05	2.36	-48.73
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925307	0	40	-1.0	-54.31	314.98	2.78	-51.53
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004925308	0	30	-1.0	-53.81	267.01	1.19	-52.62
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=C(C#N)O1	REAL250004925309	0	35	-1.0	-46.24	311.50	3.28	-42.96
CC1CCCC1S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004925310	0	37	-1.0	-42.56	304.90	3.09	-39.47
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925311	0	40	-1.0	-51.09	306.40	2.13	-48.96
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004925312	0	37	-1.0	-47.48	307.79	3.74	-43.74
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCCC1C)[NH+](C)C	REAL250004925313	0	44	-1.0	-52.82	329.49	2.34	-50.48
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1CCCC1C)N(C)C	REAL250004925313	1	44	-1.0	-52.82	329.49	2.34	-50.48
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=CO1	REAL250004925314	0	37	-1.0	-55.16	302.80	3.68	-51.48
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004925315	0	41	-1.0	-53.21	323.26	2.54	-50.67
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004925316	0	38	-1.0	-52.88	322.81	1.83	-51.05
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=CN1C	REAL250004925317	0	38	-1.0	-61.77	314.42	4.02	-57.75
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004925318	0	41	-1.0	-49.20	306.10	2.69	-46.51
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=NS1	REAL250004925319	0	33	-1.0	-56.77	287.51	2.39	-54.38
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=CO1	REAL250004925320	0	40	-1.0	-56.47	332.28	4.14	-52.33
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925321	0	39	-1.0	-53.70	327.97	3.72	-49.98
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004925322	0	37	-1.0	-56.80	320.76	0.82	-55.98
CSC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCC1	REAL250004925323	0	38	-1.0	-51.55	320.24	4.11	-47.44
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)O1	REAL250004925324	0	36	-1.0	-50.27	318.19	2.65	-47.62
CC1CCCC1S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004925325	0	37	-1.0	-51.24	311.35	2.19	-49.05
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004925326	0	33	-1.0	-50.08	286.58	2.72	-47.36
CC=C(CC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925327	0	37	-1.0	-54.91	294.35	3.91	-51.00
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004925328	0	39	-1.0	-53.52	317.75	2.02	-51.50
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004925329	0	36	-1.0	-54.21	299.55	1.11	-53.10
COC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C1CC1	REAL250004925330	0	38	-1.0	-53.71	315.22	3.36	-50.35
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=CC=N1	REAL250004925331	0	36	-1.0	-52.79	306.83	2.92	-49.87
CC1CCCC1S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004925332	0	36	-1.0	-47.82	292.86	3.21	-44.61
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004925333	0	35	-1.0	-53.38	303.33	2.02	-51.36
COC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCCC1	REAL250004925334	0	41	-1.0	-51.90	312.39	2.67	-49.23
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004925335	0	39	-1.0	-60.59	331.12	4.90	-55.69
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925336	0	43	-1.0	-54.22	327.56	4.16	-50.06
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=N1	REAL250004925337	0	36	-1.0	-51.56	312.92	-1.20	-52.76
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004925338	0	38	-1.0	-50.94	297.20	1.87	-49.07
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004925339	0	31	-1.0	-54.03	287.46	2.54	-51.49
CSC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004925340	0	35	-1.0	-51.37	297.74	3.69	-47.68
CCC(C)CCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925341	0	42	-1.0	-51.10	321.61	4.55	-46.55
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004925342	0	38	-1.0	-59.20	317.87	3.90	-55.30
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925343	0	41	-1.0	-52.47	314.31	2.59	-49.88
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004925344	0	38	-1.0	-53.25	316.67	2.06	-51.19
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004925345	0	40	-1.0	-53.27	319.44	4.07	-49.20
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=CS1	REAL250004925346	0	34	-1.0	-56.59	303.08	3.76	-52.83
CC1=COC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1C	REAL250004925347	0	37	-1.0	-56.46	310.57	3.26	-53.20
CC1CCCC1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004925348	0	31	-1.0	-51.38	267.13	1.44	-49.94
COCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCC1	REAL250004925349	0	41	-1.0	-55.81	319.47	3.27	-52.54
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004925350	0	33	-1.0	-54.17	288.80	0.12	-54.05
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925351	0	37	-1.0	-57.28	306.86	3.57	-53.71
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)OC=C1	REAL250004925352	0	40	-1.0	-57.68	331.27	3.95	-53.73
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925353	0	40	-1.0	-49.64	323.02	4.08	-45.56
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004925354	0	41	-1.0	-51.97	313.18	4.63	-47.34
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=CS1	REAL250004925355	0	34	-1.0	-54.44	298.17	3.66	-50.78
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004925356	0	41	-1.0	-51.85	323.86	4.96	-46.89
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004925357	0	38	-1.0	-49.08	323.47	3.48	-45.60
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925358	0	37	-1.0	-53.36	296.20	4.07	-49.29
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004925359	0	31	-1.0	-50.98	264.95	2.81	-48.17
CC1CCCC1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004925360	0	43	-1.0	-54.25	331.54	4.60	-49.65
CC1CCCC1S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004925361	0	31	-1.0	-49.73	279.03	2.67	-47.06
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925362	0	43	-1.0	-53.47	335.12	5.37	-48.10
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925363	0	39	-1.0	-53.63	319.84	2.31	-51.32
CC(C)CCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925364	0	42	-1.0	-51.07	324.87	4.66	-46.41
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004925365	0	32	-1.0	-51.24	292.37	3.65	-47.59
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004925366	0	30	-1.0	-56.37	275.04	1.43	-54.94
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925367	0	43	-1.0	-54.50	335.68	4.89	-49.61
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925368	0	36	-1.0	-56.36	303.52	3.31	-53.05
CCC(C)=CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925369	0	37	-1.0	-53.02	293.96	3.87	-49.15
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004925370	0	39	-1.0	-54.36	312.63	2.54	-51.82
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004925371	0	38	-1.0	-65.47	317.76	2.59	-62.88
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004925372	0	43	-1.0	-55.10	328.72	4.55	-50.55
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=C(C#N)N1	REAL250004925373	0	36	-1.0	-51.34	315.56	2.69	-48.65
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004925374	0	38	-1.0	-58.62	318.19	2.58	-56.04
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925375	0	37	-1.0	-51.53	292.00	3.43	-48.10
CC1CCCC1S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004925376	0	39	-1.0	-58.64	306.27	3.62	-55.02
CC1CCCC1S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004925377	0	35	-1.0	-52.27	298.06	4.00	-48.27
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004925378	0	40	-1.0	-56.65	336.65	3.16	-53.49
CC1=C(CC(=O)[N-]S(=O)(=O)C2CCCC2C)C=NN1C	REAL250004925379	0	40	-1.0	-54.84	324.28	3.07	-51.77
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004925380	0	38	-1.0	-53.88	306.96	4.87	-49.01
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=N1	REAL250004925381	0	36	-1.0	-54.35	310.62	0.95	-53.40
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925382	0	39	-1.0	-58.49	318.47	-1.20	-59.69
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925383	0	40	-1.0	-52.49	312.40	4.13	-48.36
CCC1CC1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925384	0	37	-1.0	-52.85	300.24	3.85	-49.00
CC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C(C)(F)F	REAL250004925385	0	36	-1.0	-56.89	290.91	3.25	-53.64
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925386	0	36	-1.0	-47.69	305.82	1.69	-46.00
CC1CCCC1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004925387	0	34	-1.0	-54.19	285.16	3.11	-51.08
CC1CCCC1S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004925388	0	38	-1.0	-52.47	313.88	4.32	-48.15
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004925389	0	44	-1.0	-53.47	321.26	5.19	-48.28
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004925390	0	35	-1.0	-59.48	300.40	3.27	-56.21
CC1=CSC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925391	0	34	-1.0	-55.19	302.87	3.67	-51.52
CCCC(OC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925392	0	40	-1.0	-53.01	318.58	3.40	-49.61
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004925393	0	34	-1.0	-62.91	293.91	1.74	-61.17
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004925394	0	37	-1.0	-58.86	317.08	0.86	-58.00
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004925395	0	31	-1.0	-58.80	276.85	3.22	-55.58
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925396	0	43	-1.0	-51.77	330.40	2.76	-49.01
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925397	0	40	-1.0	-53.20	317.61	4.84	-48.36
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004925398	0	30	-1.0	-53.00	276.20	1.14	-51.86
COC(C)(C(=O)[N-]S(=O)(=O)C1CCCC1C)C1CC1	REAL250004925399	0	41	-1.0	-51.44	324.92	3.49	-47.95
CC1=NC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C(C)O1	REAL250004925400	0	36	-1.0	-56.78	297.81	0.18	-56.60
CC1CCCC1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004925401	0	40	-1.0	-51.48	327.03	4.79	-46.69
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004925402	0	38	-1.0	-56.46	323.80	2.67	-53.79
CC1CCCC1S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004925403	0	43	-1.0	-49.01	319.84	4.90	-44.11
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004925404	0	37	-1.0	-54.85	316.73	0.91	-53.94
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004925405	0	40	-1.0	-51.59	309.73	4.33	-47.26
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004925406	0	34	-1.0	-55.51	306.86	2.48	-53.03
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004925407	0	38	-1.0	-49.38	304.89	4.11	-45.27
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004925408	0	36	-1.0	-60.04	308.69	-0.31	-60.35
CC1CC1CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925409	0	37	-1.0	-52.02	304.73	3.89	-48.13
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004925410	0	33	-1.0	-56.35	289.41	0.28	-56.07
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004925411	0	37	-1.0	-51.90	318.30	3.58	-48.32
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004925412	0	34	-1.0	-55.41	289.18	3.60	-51.81
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2C)C=N1	REAL250004925413	0	39	-1.0	-52.99	328.88	3.49	-49.50
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925414	0	38	-1.0	-50.99	306.70	4.12	-46.87
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925415	0	43	-1.0	-54.65	331.14	2.59	-52.06
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004925416	0	35	-1.0	-49.38	292.50	1.00	-48.38
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004925417	0	37	-1.0	-50.91	302.37	3.96	-46.95
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=CN1C	REAL250004925418	0	41	-1.0	-62.44	336.66	4.78	-57.66
CC1CCCC1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004925419	0	40	-1.0	-53.68	316.39	4.13	-49.55
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004925420	0	43	-1.0	-50.98	330.12	4.71	-46.27
CC1CCCC1S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004925421	0	40	-1.0	-55.95	328.16	4.68	-51.27
CCOC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004925422	0	41	-1.0	-55.06	325.00	3.06	-52.00
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004925423	0	44	-1.0	-52.38	336.74	5.56	-46.82
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004925424	0	44	-1.0	-55.75	341.76	5.23	-50.52
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004925425	0	41	-1.0	-55.05	317.19	5.06	-49.99
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)N=N1	REAL250004925426	0	35	-1.0	-56.77	293.10	1.85	-54.92
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004925427	0	39	-1.0	-57.61	309.86	2.15	-55.46
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925428	0	45	-1.0	-50.66	346.38	5.44	-45.22
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004925429	0	41	-1.0	-52.38	320.08	2.59	-49.79
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004925430	0	40	-1.0	-55.26	311.80	3.76	-51.50
CC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C1CCC1	REAL250004925431	0	40	-1.0	-52.46	319.07	4.30	-48.16
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925432	0	39	-1.0	-49.56	309.78	4.68	-44.88
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925433	0	43	-1.0	-55.09	328.51	3.83	-51.26
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925434	0	37	-1.0	-63.08	312.36	2.39	-60.69
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925435	0	45	-1.0	-51.48	336.55	5.67	-45.81
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)N(C)N=C1	REAL250004925436	0	37	-1.0	-51.32	307.36	2.89	-48.43
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925437	0	43	-1.0	-50.12	337.21	2.69	-47.43
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004925438	0	40	-1.0	-55.67	309.87	4.40	-51.27
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=N1	REAL250004925439	0	39	-1.0	-59.63	318.68	3.75	-55.88
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)N=C1C	REAL250004925440	0	39	-1.0	-60.68	324.55	3.34	-57.34
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004925441	0	37	-1.0	-50.14	313.32	3.97	-46.17
C=CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCCC1	REAL250004925442	0	44	-1.0	-53.47	344.67	5.71	-47.76
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004925443	0	33	-1.0	-46.56	291.80	2.85	-43.71
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004925444	0	39	-1.0	-53.14	299.65	4.56	-48.58
CCCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=CN1	REAL250004925445	0	41	-1.0	-61.28	337.51	3.92	-57.36
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925446	0	43	-1.0	-53.36	335.60	3.92	-49.44
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004925447	0	41	-1.0	-52.59	321.61	4.91	-47.68
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004925448	0	35	-1.0	-53.98	294.75	3.96	-50.02
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925449	0	37	-1.0	-52.81	311.25	4.74	-48.07
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004925450	0	34	-1.0	-52.18	293.54	3.32	-48.86
CC(CC(=O)[N-]S(=O)(=O)C1CCCC1C)N1C=CC=N1	REAL250004925451	0	40	-1.0	-50.55	329.15	3.14	-47.41
CC1CCCC1S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004925452	0	35	-1.0	-52.95	297.89	3.73	-49.22
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004925453	0	43	-1.0	-51.53	323.62	4.56	-46.97
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004925454	0	40	-1.0	-53.10	320.31	4.32	-48.78
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004925455	0	34	-1.0	-51.11	293.38	3.81	-47.30
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004925456	0	34	-1.0	-57.24	277.84	3.39	-53.85
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925457	0	40	-1.0	-51.10	308.43	3.94	-47.16
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004925458	0	44	-1.0	-53.12	343.84	5.32	-47.80
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004925459	0	41	-1.0	-52.79	318.53	4.98	-47.81
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925460	0	37	-1.0	-59.61	306.16	1.67	-57.94
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=N1	REAL250004925461	0	37	-1.0	-63.19	315.22	2.60	-60.59
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004925462	0	41	-1.0	-53.92	331.76	4.97	-48.95
COC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004925463	0	35	-1.0	-51.05	283.35	1.86	-49.19
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004925464	0	36	-1.0	-49.14	299.33	2.69	-46.45
COCC1(CC(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004925465	0	41	-1.0	-53.79	335.21	2.88	-50.91
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004925466	0	37	-1.0	-61.12	304.98	2.60	-58.52
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004925467	0	37	-1.0	-48.19	291.75	3.74	-44.45
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)N=N1	REAL250004925468	0	37	-1.0	-55.72	323.78	1.69	-54.03
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)O1	REAL250004925469	0	35	-1.0	-53.09	305.46	2.45	-50.64
CC1CCCC1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004925470	0	37	-1.0	-51.09	306.66	3.89	-47.20
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004925471	0	34	-1.0	-55.46	277.29	3.70	-51.76
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925472	0	38	-1.0	-55.61	319.54	4.26	-51.35
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004925473	0	43	-1.0	-52.53	325.81	4.98	-47.55
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=CN1	REAL250004925474	0	41	-1.0	-61.61	336.13	3.71	-57.90
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004925475	0	41	-1.0	-53.91	323.63	5.40	-48.51
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004925476	0	42	-1.0	-53.71	325.92	4.94	-48.77
CC(CC(=O)[N-]S(=O)(=O)C1CCCC1C)N1C=CN=C1	REAL250004925477	0	40	-1.0	-46.63	330.00	4.58	-42.05
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2CCCC2C)=N1	REAL250004925478	0	40	-1.0	-61.34	326.52	3.46	-57.88
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004925479	0	36	-1.0	-54.86	299.21	1.67	-53.19
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004925480	0	44	-1.0	-54.36	333.05	6.00	-48.36
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925481	0	42	-1.0	-53.08	318.97	4.29	-48.79
CC(=CC(=O)[N-]S(=O)(=O)C1CCCC1C)C(C)(C)C	REAL250004925482	0	43	-1.0	-53.47	326.95	4.76	-48.71
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004925483	0	37	-1.0	-60.04	323.08	1.74	-58.30
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004925484	0	38	-1.0	-52.65	297.24	4.46	-48.19
CC(=CC(=O)[N-]S(=O)(=O)C1CCCC1C)C1=CC=CO1	REAL250004925485	0	38	-1.0	-52.80	321.92	4.00	-48.80
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004925486	0	41	-1.0	-53.18	321.40	4.84	-48.34
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004925487	0	37	-1.0	-56.57	318.03	4.90	-51.67
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004925488	0	37	-1.0	-51.78	307.97	4.31	-47.47
CC1=C(CC(=O)[N-]S(=O)(=O)C2CCCC2C)OC=C1	REAL250004925489	0	37	-1.0	-54.26	313.75	3.44	-50.82
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004925490	0	38	-1.0	-60.13	317.85	3.48	-56.65
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925491	0	42	-1.0	-50.42	329.54	4.63	-45.79
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C(N)=N1	REAL250004925492	0	37	-1.0	-48.01	311.79	1.12	-46.89
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925493	0	40	-1.0	-51.23	332.32	4.20	-47.03
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004925494	0	40	-1.0	-53.69	306.34	4.09	-49.60
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925495	0	41	-1.0	-56.80	322.79	3.82	-52.98
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004925496	0	37	-1.0	-55.97	309.76	1.96	-54.01
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004925497	0	37	-1.0	-48.41	303.52	4.12	-44.29
CC1CCCC1S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004925498	0	34	-1.0	-59.25	290.40	2.36	-56.89
CCCC=CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925499	0	37	-1.0	-53.27	299.12	4.00	-49.27
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004925500	0	44	-1.0	-52.48	333.82	5.22	-47.26
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004925501	0	33	-1.0	-63.29	290.45	2.25	-61.04
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925502	0	34	-1.0	-56.51	291.65	2.64	-53.87
COCC(OC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925503	0	38	-1.0	-52.32	306.26	1.24	-51.08
CC(CC(=O)[N-]S(=O)(=O)C1CCCC1C)C1=CC=CO1	REAL250004925504	0	40	-1.0	-50.46	331.26	4.13	-46.33
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925505	0	43	-1.0	-53.74	340.43	4.35	-49.39
COC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004925506	0	38	-1.0	-51.73	303.03	2.12	-49.61
CCOC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C1CC1	REAL250004925507	0	41	-1.0	-54.45	336.55	4.35	-50.10
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004925508	0	35	-1.0	-54.74	312.62	4.25	-50.49
CC(CF)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925509	0	33	-1.0	-45.98	269.29	2.62	-43.36
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004925510	0	38	-1.0	-55.30	324.10	3.31	-51.99
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004925511	0	33	-1.0	-56.58	295.94	1.83	-54.75
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004925512	0	33	-1.0	-49.91	275.36	-1.55	-51.46
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004925513	0	44	-1.0	-53.64	345.38	5.54	-48.10
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925514	0	40	-1.0	-51.41	320.23	3.88	-47.53
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925515	0	37	-1.0	-51.68	314.34	4.24	-47.44
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925515	1	38	0.0	-46.00	316.72	4.72	-41.28
CCOC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCC1	REAL250004925516	0	41	-1.0	-52.82	328.10	2.93	-49.89
COC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C1CCC1	REAL250004925517	0	41	-1.0	-55.82	317.78	3.76	-52.06
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004925518	0	36	-1.0	-52.78	298.59	1.84	-50.94
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004925519	0	38	-1.0	-52.66	297.43	4.46	-48.20
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004925520	0	44	-1.0	-52.34	336.49	5.68	-46.66
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004925521	0	38	-1.0	-52.43	302.03	4.52	-47.91
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925522	0	37	-1.0	-55.10	304.93	2.74	-52.36
CCOC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C(C)C	REAL250004925523	0	43	-1.0	-54.40	331.58	4.55	-49.85
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925524	0	40	-1.0	-48.75	323.64	1.45	-47.30
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925525	0	33	-1.0	-49.82	286.53	2.00	-47.82
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925526	0	36	-1.0	-50.23	308.02	2.74	-47.49
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004925527	0	38	-1.0	-52.57	315.16	4.43	-48.14
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925528	0	40	-1.0	-48.86	315.70	0.97	-47.89
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004925529	0	34	-1.0	-56.78	290.92	2.91	-53.87
CC1CCCC1S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004925530	0	36	-1.0	-49.99	295.11	1.11	-48.88
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004925531	0	41	-1.0	-55.89	321.94	4.79	-51.10
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004925532	0	37	-1.0	-48.98	297.89	3.83	-45.15
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925533	0	40	-1.0	-55.96	311.12	3.17	-52.79
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004925534	0	41	-1.0	-53.87	321.89	5.29	-48.58
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004925535	0	38	-1.0	-50.29	301.11	1.97	-48.32
CC1C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1C1CC1	REAL250004925536	0	41	-1.0	-53.25	319.13	5.37	-47.88
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004925537	0	41	-1.0	-54.29	316.57	4.89	-49.40
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004925538	0	44	-1.0	-55.86	333.12	4.93	-50.93
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925539	0	40	-1.0	-48.49	314.53	3.57	-44.92
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004925540	0	32	-1.0	-56.74	280.93	1.08	-55.66
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925541	0	37	-1.0	-65.64	313.40	2.59	-63.05
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)C(C)O1	REAL250004925542	0	41	-1.0	-49.93	328.50	2.57	-47.36
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004925543	0	42	-1.0	-53.31	315.13	4.59	-48.72
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C(C)=N1	REAL250004925544	0	40	-1.0	-56.01	324.63	3.37	-52.64
COCC=CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925545	0	35	-1.0	-54.41	289.88	1.50	-52.91
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004925546	0	32	-1.0	-48.86	293.60	2.51	-46.35
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925547	0	33	-1.0	-57.39	276.30	2.03	-55.36
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925548	0	41	-1.0	-53.17	320.21	5.38	-47.79
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1C	REAL250004925549	0	40	-1.0	-54.98	322.33	3.25	-51.73
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004925550	0	32	-1.0	-55.54	283.73	-0.33	-55.87
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004925551	0	37	-1.0	-55.36	320.42	1.53	-53.83
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2C)O1	REAL250004925552	0	36	-1.0	-54.03	300.37	0.43	-53.60
CC1=COC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925553	0	34	-1.0	-55.85	284.90	2.83	-53.02
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004925554	0	38	-1.0	-66.50	311.18	1.20	-65.30
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004925555	0	37	-1.0	-52.44	300.31	-0.35	-52.79
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)NC=N1	REAL250004925556	0	34	-1.0	-53.08	279.70	2.16	-50.92
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004925557	0	36	-1.0	-62.80	311.53	2.45	-60.35
CCCC(CC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925558	0	42	-1.0	-50.91	318.97	5.18	-45.73
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004925559	0	39	-1.0	-55.34	318.34	5.58	-49.76
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004925560	0	41	-1.0	-51.95	311.25	4.86	-47.09
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1C	REAL250004925561	0	41	-1.0	-61.68	336.42	4.95	-56.73
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004925562	0	37	-1.0	-53.60	299.50	3.82	-49.78
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004925563	0	38	-1.0	-49.80	304.09	0.35	-49.45
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004925564	0	35	-1.0	-54.79	312.46	4.14	-50.65
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004925565	0	41	-1.0	-51.79	327.36	5.64	-46.15
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925566	0	40	-1.0	-49.01	314.28	3.87	-45.14
CC1CCCC1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004925567	0	35	-1.0	-54.75	287.89	2.85	-51.90
CC1COC(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004925568	0	38	-1.0	-56.48	308.65	2.83	-53.65
C=C1CCC(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004925569	0	41	-1.0	-52.30	326.96	4.66	-47.64
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004925570	0	44	-1.0	-51.84	323.45	5.24	-46.60
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004925571	0	38	-1.0	-53.24	320.36	3.89	-49.35
CC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C1CCCO1	REAL250004925572	0	41	-1.0	-57.73	314.76	3.57	-54.16
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004925573	0	41	-1.0	-53.43	313.14	5.07	-48.36
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004925574	0	38	-1.0	-53.03	297.48	4.76	-48.27
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925575	0	37	-1.0	-58.92	318.07	3.14	-55.78
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004925576	0	41	-1.0	-53.77	323.84	4.64	-49.13
C#CCSCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925577	0	33	-1.0	-53.65	302.73	3.53	-50.12
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004925578	0	32	-1.0	-62.38	272.04	1.54	-60.84
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004925579	0	37	-1.0	-54.78	308.88	3.40	-51.38
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925580	0	41	-1.0	-58.35	331.85	3.23	-55.12
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004925581	0	33	-1.0	-50.34	287.41	2.07	-48.27
CC1CCCC1S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004925582	0	35	-1.0	-48.28	303.36	1.84	-46.44
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004925583	0	38	-1.0	-55.92	307.78	4.29	-51.63
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004925584	0	38	-1.0	-62.97	326.90	4.62	-58.35
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004925585	0	41	-1.0	-52.28	324.38	4.82	-47.46
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004925586	0	44	-1.0	-52.67	337.06	5.49	-47.18
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004925587	0	38	-1.0	-52.29	307.62	3.99	-48.30
CCCCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004925588	0	43	-1.0	-54.67	336.90	5.53	-49.14
CC1=CC(CC(=O)[N-]S(=O)(=O)C2CCCC2C)=NO1	REAL250004925589	0	36	-1.0	-59.18	299.13	3.02	-56.16
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925590	0	36	-1.0	-52.25	299.88	3.02	-49.23
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925591	0	40	-1.0	-49.61	314.36	4.39	-45.22
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925592	0	41	-1.0	-49.65	329.65	2.56	-47.09
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=NC=N1	REAL250004925593	0	36	-1.0	-52.68	313.22	0.43	-52.25
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=N1	REAL250004925594	0	36	-1.0	-54.84	313.06	-1.32	-56.16
CC1CCCC1S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004925595	0	39	-1.0	-47.58	315.59	3.65	-43.93
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004925596	0	38	-1.0	-52.92	306.82	2.19	-50.73
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004925597	0	31	-1.0	-49.23	278.91	2.10	-47.13
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004925598	0	40	-1.0	-56.15	318.36	4.25	-51.90
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C(C)=C1	REAL250004925599	0	39	-1.0	-58.47	323.39	3.44	-55.03
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004925600	0	38	-1.0	-52.08	298.11	4.14	-47.94
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CCCC2C)COC1	REAL250004925601	0	41	-1.0	-51.10	313.03	2.29	-48.81
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=C1C	REAL250004925602	0	39	-1.0	-59.99	315.16	3.54	-56.45
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=N1	REAL250004925603	0	38	-1.0	-54.54	328.78	3.20	-51.34
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004925604	0	36	-1.0	-64.08	298.99	1.38	-62.70
C[C@@H](C(=O)[N-]S(=O)(=O)C1CCCC1C)N1C=NN=N1	REAL250004925605	0	35	-1.0	-51.36	300.86	1.63	-49.73
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925606	0	37	-1.0	-51.74	302.43	0.14	-51.60
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004925607	0	39	-1.0	-52.90	314.17	2.54	-50.36
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004925608	0	43	-1.0	-51.27	335.94	5.31	-45.96
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004925609	0	44	-1.0	-55.04	343.71	5.55	-49.49
COC1CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925610	0	41	-1.0	-58.35	327.06	2.86	-55.49
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004925611	0	41	-1.0	-52.71	316.82	4.68	-48.03
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004925612	0	44	-1.0	-52.67	319.43	5.32	-47.35
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004925613	0	44	-1.0	-51.52	338.56	5.32	-46.20
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004925614	0	39	-1.0	-54.14	303.50	2.77	-51.37
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004925615	0	44	-1.0	-55.66	341.44	5.25	-50.41
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004925616	0	37	-1.0	-54.25	317.24	3.41	-50.84
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004925617	0	38	-1.0	-56.83	325.89	4.40	-52.43
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004925618	0	40	-1.0	-51.28	312.41	4.53	-46.75
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004925619	0	34	-1.0	-51.46	276.27	3.22	-48.24
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004925620	0	42	-1.0	-56.28	327.01	5.31	-50.97
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC2CC2CC1C	REAL250004925621	0	44	-1.0	-51.99	334.63	5.26	-46.73
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004925622	0	37	-1.0	-73.05	314.92	3.59	-69.46
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004925623	0	38	-1.0	-54.90	312.76	5.32	-49.58
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004925624	0	44	-1.0	-52.99	323.03	5.37	-47.62
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925625	0	36	-1.0	-51.35	309.24	2.66	-48.69
COC1(CC(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004925626	0	38	-1.0	-53.36	312.55	1.96	-51.40
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004925627	0	44	-1.0	-51.86	339.97	5.53	-46.33
CC1=NSC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925628	0	33	-1.0	-50.21	297.79	2.22	-47.99
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004925629	0	34	-1.0	-55.37	281.38	3.43	-51.94
CC1CCCC1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004925630	0	36	-1.0	-46.47	288.24	3.12	-43.35
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004925631	0	36	-1.0	-55.20	289.04	2.98	-52.22
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004925632	0	37	-1.0	-53.94	297.46	4.00	-49.94
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925633	0	40	-1.0	-51.43	329.84	4.45	-46.98
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004925634	0	32	-1.0	-47.14	283.92	2.89	-44.25
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004925635	0	40	-1.0	-51.60	319.78	2.11	-49.49
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004925636	0	35	-1.0	-52.62	293.41	3.00	-49.62
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004925637	0	32	-1.0	-59.78	279.90	2.74	-57.04
C=C(C)CCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925638	0	37	-1.0	-50.70	298.74	3.82	-46.88
CCC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C(C)C	REAL250004925639	0	42	-1.0	-51.39	312.77	4.74	-46.65
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004925640	0	36	-1.0	-56.07	308.90	1.43	-54.64
CC1CCCC1S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004925641	0	35	-1.0	-53.31	304.44	2.72	-50.59
CC(=CC(=O)[N-]S(=O)(=O)C1CCCC1C)C(C)C	REAL250004925642	0	40	-1.0	-53.04	310.50	4.35	-48.69
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004925643	0	36	-1.0	-49.83	308.81	2.86	-46.97
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004925644	0	39	-1.0	-56.53	307.20	2.86	-53.67
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=C(C)O1	REAL250004925645	0	40	-1.0	-56.17	334.19	4.35	-51.82
CCC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C(C)O1	REAL250004925646	0	40	-1.0	-55.23	334.18	4.35	-50.88
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004925647	0	38	-1.0	-49.16	311.51	1.78	-47.38
CC(C(=O)[N-]S(=O)(=O)C1CCCC1C)=C1CC1	REAL250004925648	0	35	-1.0	-55.49	297.31	4.02	-51.47
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)OC=N1	REAL250004925649	0	36	-1.0	-53.03	306.64	0.00	-53.03
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)N=CS1	REAL250004925650	0	33	-1.0	-57.71	292.81	1.65	-56.06
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004925651	0	43	-1.0	-53.54	325.29	4.54	-49.00
CSC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C(C)C	REAL250004925652	0	40	-1.0	-53.61	318.46	4.20	-49.41
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004925653	0	34	-1.0	-52.51	276.27	3.22	-49.29
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=CC(C)=N1	REAL250004925654	0	39	-1.0	-53.14	318.96	3.68	-49.46
CCC(F)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925655	0	33	-1.0	-49.94	270.78	2.64	-47.30
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004925656	0	40	-1.0	-53.81	318.38	4.16	-49.65
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925657	0	38	-1.0	-61.99	317.17	3.30	-58.69
C#CC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCCC1	REAL250004925658	0	39	-1.0	-54.00	311.14	4.65	-49.35
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004925659	0	38	-1.0	-47.21	309.49	4.02	-43.19
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004925660	0	37	-1.0	-48.73	305.58	2.42	-46.31
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004925661	0	44	-1.0	-55.25	325.39	5.16	-50.09
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925662	0	43	-1.0	-52.82	331.42	3.44	-49.38
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004925663	0	37	-1.0	-52.18	303.22	2.35	-49.83
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCO1	REAL250004925664	0	36	-1.0	-52.78	296.82	2.33	-50.45
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=N1	REAL250004925665	0	40	-1.0	-62.73	336.72	3.36	-59.37
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925666	0	38	-1.0	-57.98	315.08	4.91	-53.07
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004925667	0	34	-1.0	-51.33	280.49	-1.34	-52.67
CC1CCCC1S(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004925668	0	38	-1.0	-52.92	310.34	0.36	-52.56
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004925669	0	39	-1.0	-49.41	330.05	4.63	-44.78
CC1CCCC1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004925670	0	32	-1.0	-52.19	273.27	1.01	-51.18
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004925671	0	44	-1.0	-53.71	331.49	5.41	-48.30
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925672	0	40	-1.0	-51.05	315.28	4.54	-46.51
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925673	0	37	-1.0	-59.08	312.68	2.69	-56.39
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925674	0	39	-1.0	-52.66	321.34	3.57	-49.09
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004925675	0	39	-1.0	-47.67	307.91	3.30	-44.37
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925676	0	45	-1.0	-51.18	334.86	5.10	-46.08
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004925677	0	35	-1.0	-51.79	298.91	4.25	-47.54
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925678	0	37	-1.0	-53.36	305.12	1.71	-51.65
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004925679	0	35	-1.0	-53.82	288.51	4.04	-49.78
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004925680	0	36	-1.0	-51.60	303.51	-0.97	-52.57
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2CCCC2C)=N1	REAL250004925681	0	40	-1.0	-53.80	335.14	2.74	-51.06
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004925682	0	34	-1.0	-54.32	290.89	1.85	-52.47
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004925683	0	37	-1.0	-49.89	300.00	3.87	-46.02
CC1CCCC1S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004925684	0	37	-1.0	-50.69	312.30	4.05	-46.64
CC1CCCC1S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004925685	0	33	-1.0	-49.86	275.31	-1.57	-51.43
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004925686	0	33	-1.0	-49.84	275.31	-1.55	-51.39
CCC(CC(=O)[N-]S(=O)(=O)C1CCCC1C)C1CC1	REAL250004925687	0	43	-1.0	-50.66	328.64	5.20	-45.46
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925688	0	38	-1.0	-55.03	304.29	4.75	-50.28
CC1CCCC1S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004925689	0	38	-1.0	-48.86	318.06	2.52	-46.34
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004925690	0	36	-1.0	-53.56	314.72	3.48	-50.08
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004925691	0	36	-1.0	-49.64	310.45	-0.15	-49.79
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004925692	0	37	-1.0	-58.77	292.98	3.71	-55.06
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004925693	0	43	-1.0	-53.74	325.60	4.86	-48.88
CCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C(C)=CO1	REAL250004925694	0	40	-1.0	-57.73	328.35	4.35	-53.38
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004925695	0	44	-1.0	-55.69	336.25	5.14	-50.55
CCSC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925696	0	37	-1.0	-53.50	305.92	3.74	-49.76
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004925697	0	39	-1.0	-55.66	317.41	1.58	-54.08
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004925698	0	43	-1.0	-52.88	336.31	4.71	-48.17
CC(CC(=O)[N-]S(=O)(=O)C1CCCC1C)C(F)F	REAL250004925699	0	36	-1.0	-49.50	292.45	3.39	-46.11
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C(C)C=N1	REAL250004925700	0	39	-1.0	-51.84	323.04	3.52	-48.32
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=NC(C)=N1	REAL250004925701	0	38	-1.0	-54.19	314.94	2.70	-51.49
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=NS1	REAL250004925702	0	33	-1.0	-47.97	283.73	2.62	-45.35
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004925703	0	36	-1.0	-55.02	314.59	1.83	-53.19
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925704	0	37	-1.0	-54.00	310.24	2.37	-51.63
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004925705	0	35	-1.0	-69.57	314.63	2.34	-67.23
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=N1	REAL250004925706	0	36	-1.0	-65.57	300.73	3.38	-62.19
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004925707	0	35	-1.0	-51.35	310.17	2.83	-48.52
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925708	0	39	-1.0	-50.36	309.48	3.92	-46.44
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925709	0	34	-1.0	-48.89	294.15	3.69	-45.20
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925710	0	43	-1.0	-52.69	336.57	4.94	-47.75
CC1CCCC1S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004925711	0	43	-1.0	-51.21	334.04	5.46	-45.75
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004925712	0	43	0.0	-55.65	332.89	4.01	-51.64
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004925712	1	43	0.0	-54.73	324.03	4.16	-50.57
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925713	0	40	-1.0	-47.43	331.13	4.74	-42.69
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925714	0	43	-1.0	-49.35	334.77	4.58	-44.77
CCC(CC(=O)[N-]S(=O)(=O)C1CCCC1C)OC	REAL250004925715	0	40	-1.0	-52.27	311.51	3.01	-49.26
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004925716	0	44	-1.0	-54.10	332.03	5.00	-49.10
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004925717	0	39	-1.0	-56.29	310.11	3.18	-53.11
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925718	0	40	-1.0	-54.03	324.14	4.48	-49.55
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CCCC2C)=N1	REAL250004925719	0	39	-1.0	-58.86	314.05	3.56	-55.30
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004925720	0	39	-1.0	-50.95	309.01	2.24	-48.71
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004925721	0	36	-1.0	-55.50	296.30	1.67	-53.83
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004925722	0	38	-1.0	-52.07	296.81	4.27	-47.80
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004925723	0	36	-1.0	-51.73	303.06	2.83	-48.90
C#CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCCC1	REAL250004925724	0	42	-1.0	-55.05	337.95	5.68	-49.37
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004925725	0	37	-1.0	-45.85	304.32	5.11	-40.74
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004925726	0	43	-1.0	-53.74	330.86	5.06	-48.68
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=NNC1=O	REAL250004925727	0	36	-1.0	-47.05	301.09	0.28	-46.77
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004925728	0	35	-1.0	-50.17	302.07	2.67	-47.50
CC1CCCC1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004925729	0	37	-1.0	-43.99	300.28	3.23	-40.76
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004925730	0	38	-1.0	-54.90	312.76	5.32	-49.58
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004925731	0	39	-1.0	-55.03	318.10	2.17	-52.86
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004925732	0	37	-1.0	-52.60	305.17	3.63	-48.97
CCSCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925733	0	34	-1.0	-52.21	287.34	3.15	-49.06
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004925734	0	36	-1.0	-68.16	308.21	2.91	-65.25
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCCC2C)O1	REAL250004925735	0	38	-1.0	-56.65	300.16	3.10	-53.55
CC1CCCC1S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004925736	0	40	-1.0	-51.30	309.73	2.67	-48.63
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925737	0	36	-1.0	-58.01	307.84	5.43	-52.58
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004925738	0	39	-1.0	-55.87	303.31	2.37	-53.50
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004925739	0	38	-1.0	-51.80	308.80	4.61	-47.19
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004925740	0	38	-1.0	-48.09	308.69	3.97	-44.12
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004925741	0	41	-1.0	-52.26	324.35	4.82	-47.44
CC1=CCC(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004925742	0	41	-1.0	-52.57	326.34	4.75	-47.82
CC[C@H](CC(=O)[N-]S(=O)(=O)C1CCCC1C)C(C)C	REAL250004925743	0	45	-1.0	-51.90	340.07	4.62	-47.28
CC1CCCC1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004925744	0	38	-1.0	-53.20	305.55	4.37	-48.83
C#CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCOC1	REAL250004925745	0	40	-1.0	-51.61	318.61	3.16	-48.45
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004925746	0	39	-1.0	-55.78	322.59	2.55	-53.23
CCC=CC=CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925747	0	38	-1.0	-53.81	312.79	4.66	-49.15
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004925748	0	38	-1.0	-51.88	298.99	4.36	-47.52
CC1CCCC1S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004925749	0	39	-1.0	-51.93	313.90	4.30	-47.63
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004925750	0	34	-1.0	-51.27	291.26	1.26	-50.01
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925751	0	35	-1.0	-53.03	303.29	1.09	-51.94
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004925752	0	36	-1.0	-52.01	297.34	1.15	-50.86
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004925753	0	35	-1.0	-56.23	288.37	3.91	-52.32
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004925754	0	32	-1.0	-54.89	278.47	1.61	-53.28
CC1=NN(CC(=O)[N-]S(=O)(=O)C2CCCC2C)N=N1	REAL250004925755	0	35	-1.0	-53.44	295.26	0.88	-52.56
CCN1N=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=C1C	REAL250004925756	0	40	-1.0	-63.80	335.88	3.11	-60.69
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004925757	0	41	-1.0	-52.67	324.29	4.97	-47.70
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925758	0	41	-1.0	-58.13	336.52	5.66	-52.47
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004925759	0	36	-1.0	-53.88	297.14	1.87	-52.01
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004925760	0	44	-1.0	-52.27	339.72	5.76	-46.51
C=CC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCC1	REAL250004925761	0	38	-1.0	-53.52	308.22	3.93	-49.59
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004925762	0	39	-1.0	-51.52	303.00	2.25	-49.27
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CCCC3C)C[C@H]12	REAL250004925763	0	38	-1.0	-54.95	301.41	4.43	-50.52
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004925764	0	37	-1.0	-52.65	317.40	3.44	-49.21
CC1CCCC1S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004925765	0	32	-1.0	-52.21	280.77	2.04	-50.17
CC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C1CCOC1	REAL250004925766	0	41	-1.0	-52.23	323.79	2.23	-50.00
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004925767	0	38	-1.0	-53.07	305.33	4.22	-48.85
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925768	0	36	-1.0	-59.38	297.91	3.01	-56.37
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925769	0	41	-1.0	-57.53	322.88	3.06	-54.47
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=NN1C	REAL250004925770	0	37	-1.0	-63.45	303.77	2.38	-61.07
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C2	REAL250004925771	0	42	-1.0	-52.03	332.05	5.52	-46.51
CC1CCCC1S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004925772	0	44	-1.0	-53.33	335.12	5.21	-48.12
CCCOCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925773	0	43	-1.0	-52.33	341.34	3.43	-48.90
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCCC3C)C[C@@H]12	REAL250004925774	0	39	-1.0	-59.19	324.78	2.66	-56.53
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004925775	0	38	-1.0	-58.68	320.17	4.10	-54.58
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004925776	0	41	-1.0	-55.81	323.32	3.35	-52.46
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004925777	0	38	-1.0	-48.46	312.59	3.75	-44.71
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004925778	0	41	-1.0	-52.48	332.62	5.13	-47.35
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925779	0	40	-1.0	-53.35	325.16	2.93	-50.42
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925780	0	45	-1.0	-52.34	338.01	5.13	-47.21
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004925781	0	44	-1.0	-54.74	348.76	5.46	-49.28
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004925782	0	44	-1.0	-54.72	329.92	5.38	-49.34
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004925783	0	31	-1.0	-50.63	275.91	2.65	-47.98
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004925784	0	31	-1.0	-51.00	274.37	2.67	-48.33
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCCC3C)C[C@@H]12	REAL250004925785	0	38	-1.0	-55.52	302.76	4.47	-51.05
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004925786	0	34	-1.0	-53.78	290.12	2.86	-50.92
CC1CCCC1S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004925787	0	37	-1.0	-50.71	295.20	3.90	-46.81
CC1CCCC1S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004925788	0	38	-1.0	-48.29	310.32	1.76	-46.53
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004925789	0	36	-1.0	-50.82	287.11	1.63	-49.19
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004925790	0	36	-1.0	-55.39	301.23	0.53	-54.86
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2CCCC2C)[C@H]1C	REAL250004925791	0	37	-1.0	-54.30	294.19	3.93	-50.37
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004925792	0	37	-1.0	-51.56	316.41	4.01	-47.55
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004925793	0	38	-1.0	-54.72	304.15	1.60	-53.12
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004925794	0	38	-1.0	-59.37	317.73	5.45	-53.92
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004925795	0	34	-1.0	-58.08	286.09	3.30	-54.78
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004925796	0	34	-1.0	-43.25	291.65	2.36	-40.89
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004925797	0	40	-1.0	-52.29	318.83	3.90	-48.39
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004925798	0	39	-1.0	-53.22	319.12	3.39	-49.83
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004925799	0	44	-1.0	-53.09	339.47	5.85	-47.24
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004925800	0	41	-1.0	-52.33	313.05	4.70	-47.63
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004925801	0	41	-1.0	-55.53	315.27	5.16	-50.37
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004925802	0	39	-1.0	-50.73	308.34	3.92	-46.81
CC1CCCC1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004925803	0	33	-1.0	-56.20	277.96	3.70	-52.50
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925804	0	41	-1.0	-47.84	319.87	0.60	-47.24
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004925805	0	43	0.0	-57.92	337.28	4.15	-53.77
CC1CCCC1S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004925806	0	39	-1.0	-52.32	307.10	3.65	-48.67
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004925807	0	39	-1.0	-47.90	316.10	4.53	-43.37
C#CCOCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925808	0	33	-1.0	-56.12	292.78	2.44	-53.68
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004925809	0	33	-1.0	-54.44	285.81	3.59	-50.85
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004925810	0	32	-1.0	-49.38	267.78	-1.69	-51.07
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004925811	0	31	-1.0	-51.28	289.85	2.60	-48.68
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004925812	0	39	-1.0	-54.87	300.46	4.78	-50.09
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004925813	0	38	-1.0	-54.12	314.42	4.40	-49.72
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=CN1C	REAL250004925814	0	38	-1.0	-63.79	308.93	4.24	-59.55
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)O1	REAL250004925815	0	33	-1.0	-53.00	279.70	-0.41	-53.41
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=CC=CN=C1	REAL250004925816	0	30	-1.0	-50.81	289.48	0.05	-50.76
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=CC=CO1	REAL250004925817	0	28	-1.0	-53.13	276.93	-0.28	-53.41
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CC1	REAL250004925818	0	28	-1.0	-50.04	267.39	0.21	-49.83
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=CC=CC=C1	REAL250004925819	0	31	-1.0	-53.62	294.51	1.82	-51.80
CC(C)CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925820	0	33	-1.0	-48.12	295.10	0.75	-47.37
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CCCCC1	REAL250004925821	0	37	-1.0	-49.95	319.05	1.97	-47.98
CCCCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925822	0	36	-1.0	-48.51	321.37	1.74	-46.77
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=CSC=C1	REAL250004925823	0	28	-1.0	-52.59	285.67	0.69	-51.90
CC1=C(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C=CO1	REAL250004925824	0	31	-1.0	-52.19	295.25	0.47	-51.72
O=C(CC1C=CCC1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925825	0	35	-1.0	-50.44	312.23	1.92	-48.52
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=COC=C1	REAL250004925826	0	28	-1.0	-53.58	277.24	-0.28	-53.86
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CCC1	REAL250004925827	0	31	-1.0	-50.17	283.06	0.69	-49.48
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CCCC1	REAL250004925828	0	34	-1.0	-49.91	299.93	1.29	-48.62
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=CC=CS1	REAL250004925829	0	28	-1.0	-51.79	285.69	0.74	-51.05
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925830	0	36	-1.0	-46.94	310.06	1.21	-45.73
CCOCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925831	0	31	-1.0	-51.22	291.45	-0.36	-51.58
CC(C)=CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925832	0	31	-1.0	-50.62	286.35	0.68	-49.94
CC(C)CCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925833	0	36	-1.0	-48.64	317.44	1.48	-47.16
CN1C=C(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C=N1	REAL250004925834	0	31	-1.0	-52.52	298.91	-0.49	-53.01
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CC=CCC1	REAL250004925835	0	35	-1.0	-49.47	310.89	1.85	-47.62
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925836	0	32	-1.0	-53.85	298.58	1.67	-52.18
CSC(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925837	0	31	-1.0	-50.70	298.48	0.43	-50.27
COCCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925838	0	34	-1.0	-50.19	312.04	-0.75	-50.94
CCOC(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925839	0	34	-1.0	-51.80	311.67	0.34	-51.46
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925840	0	32	-1.0	-58.05	299.85	0.27	-57.78
O=C(CC1CCCC1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925841	0	37	-1.0	-49.32	320.07	2.01	-47.31
CC1CC1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925842	0	31	-1.0	-50.52	288.77	0.88	-49.64
CCC(CC)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925843	0	36	-1.0	-48.36	311.40	2.00	-46.36
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCOCC(F)F)O1	REAL250004925844	0	31	-1.0	-53.78	298.84	0.54	-53.24
CC1=C(C(=O)[N-]S(=O)(=O)CCOCC(F)F)OC=C1	REAL250004925845	0	31	-1.0	-53.46	294.81	0.36	-53.10
CSCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925846	0	28	-1.0	-49.59	279.93	-0.15	-49.74
CCC(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925847	0	33	-1.0	-49.12	295.55	0.72	-48.40
CSCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925848	0	31	-1.0	-46.63	301.61	0.66	-45.97
CC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925849	0	33	-1.0	-49.37	297.30	0.62	-48.75
CC(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925850	0	30	-1.0	-48.59	277.43	0.08	-48.51
CCCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925851	0	33	-1.0	-48.56	299.87	0.96	-47.60
CCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925852	0	30	-1.0	-48.36	278.37	0.18	-48.18
O=C(CC1CC1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925853	0	31	-1.0	-48.93	287.81	0.95	-47.98
CC(=CC(=O)[N-]S(=O)(=O)CCOCC(F)F)C1CC1	REAL250004925854	0	35	-1.0	-50.66	314.47	2.12	-48.54
O=C(C=C1CCCC1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925855	0	35	-1.0	-52.30	312.30	2.00	-50.30
COC(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925856	0	31	-1.0	-51.39	289.82	-0.62	-52.01
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925857	0	37	-1.0	-50.12	329.54	2.22	-47.90
COC(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925858	0	31	-1.0	-51.39	289.82	-0.62	-52.01
CC(CC(=O)[N-]S(=O)(=O)CCOCC(F)F)C1CC1	REAL250004925859	0	37	-1.0	-48.30	324.76	2.20	-46.10
CC(C)OCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925860	0	34	-1.0	-51.54	311.72	0.37	-51.17
CCCOCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925861	0	34	-1.0	-51.13	312.94	0.44	-50.69
CCC(OC)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925862	0	34	-1.0	-50.32	310.96	0.23	-50.09
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925863	0	31	-1.0	-48.42	293.43	-0.02	-48.44
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925864	0	36	-1.0	-50.18	311.53	1.11	-49.07
COC(C)CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925865	0	34	-1.0	-50.35	309.68	-0.04	-50.39
CCC=C(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925866	0	34	-1.0	-51.76	307.88	1.61	-50.15
CC1=C(C(=O)[N-]S(=O)(=O)CCOCC(F)F)N=CO1	REAL250004925867	0	30	-1.0	-54.21	291.33	-2.94	-57.15
CC1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CCCC1	REAL250004925868	0	37	-1.0	-50.91	319.26	1.81	-49.10
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=COC=N1	REAL250004925869	0	27	-1.0	-54.23	271.76	-3.76	-57.99
COCC(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925870	0	34	-1.0	-47.05	310.25	-0.82	-47.87
C=CCOCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925871	0	32	-1.0	-51.45	304.35	0.21	-51.24
C=CCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925872	0	31	-1.0	-48.25	291.18	0.74	-47.51
O=C(CCC1CC1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925873	0	34	-1.0	-48.57	309.99	1.75	-46.82
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925874	0	36	-1.0	-48.48	311.44	1.24	-47.24
COC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925875	0	34	-1.0	-52.64	303.32	-0.17	-52.81
CCCC(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925876	0	36	-1.0	-49.36	317.04	1.47	-47.89
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CC=CC1	REAL250004925877	0	32	-1.0	-49.37	292.41	1.19	-48.18
O=C(CC1CCC1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925878	0	34	-1.0	-49.25	304.78	1.48	-47.77
CCC=CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925879	0	31	-1.0	-50.85	291.55	0.79	-50.06
CCC1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CC1	REAL250004925880	0	34	-1.0	-51.54	309.93	1.40	-50.14
O=C(CCC1CCC1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925881	0	37	-1.0	-48.83	326.60	2.26	-46.57
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=COCC1	REAL250004925882	0	30	-1.0	-51.07	284.62	-0.72	-51.79
CC(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C1CC1	REAL250004925883	0	34	-1.0	-48.77	307.37	1.53	-47.24
CCC1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CCC1	REAL250004925884	0	37	-1.0	-51.67	320.61	1.72	-49.95
CCOCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925885	0	34	-1.0	-46.88	312.40	-0.54	-47.42
CC1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CCC1	REAL250004925886	0	34	-1.0	-50.87	302.24	1.22	-49.65
C=CCCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925887	0	34	-1.0	-48.54	312.68	1.53	-47.01
CCCC1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CC1	REAL250004925888	0	37	-1.0	-51.98	331.27	2.16	-49.82
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=CCCC1	REAL250004925889	0	32	-1.0	-52.46	294.92	1.33	-51.13
CN1C=CC(C(=O)[N-]S(=O)(=O)CCOCC(F)F)=C1	REAL250004925890	0	32	-1.0	-58.19	303.67	1.35	-56.84
O=C(C=C1CCC1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925891	0	32	-1.0	-52.28	296.05	1.41	-50.87
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925892	0	37	-1.0	-50.19	321.06	2.00	-48.19
CC=C(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925893	0	31	-1.0	-51.86	287.30	0.79	-51.07
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CC12CCC2	REAL250004925894	0	35	-1.0	-51.17	314.70	2.13	-49.04
CCC(=CC(=O)[N-]S(=O)(=O)CCOCC(F)F)CC	REAL250004925895	0	37	-1.0	-49.82	325.62	2.14	-47.68
CC(C)C1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CC1	REAL250004925896	0	37	-1.0	-52.02	322.73	1.77	-50.25
CC1CC(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C1	REAL250004925897	0	34	-1.0	-50.11	304.60	1.35	-48.76
CC1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CC1	REAL250004925898	0	31	-1.0	-50.57	287.09	0.89	-49.68
CSC=CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925899	0	29	-1.0	-49.86	292.53	0.33	-49.53
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925900	0	34	-1.0	-49.89	304.00	1.36	-48.53
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925901	0	31	-1.0	-50.85	297.63	0.54	-50.31
CC1=C(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CCC1	REAL250004925902	0	35	-1.0	-52.69	313.14	2.00	-50.69
CC1(C)CC1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925903	0	34	-1.0	-49.86	303.99	1.36	-48.50
CC1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)COC1	REAL250004925904	0	32	-1.0	-51.61	293.84	-1.47	-53.08
CC1CCCC1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925905	0	37	-1.0	-50.75	320.68	1.90	-48.85
C#CCCCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925906	0	35	-1.0	-48.58	327.15	2.26	-46.32
CC1=C(C(=O)[N-]S(=O)(=O)CCOCC(F)F)OC=N1	REAL250004925907	0	30	-1.0	-50.45	289.59	-3.00	-53.45
C#CCOCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925908	0	33	-1.0	-47.75	318.18	0.00	-47.75
CC1CCC(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C1	REAL250004925909	0	37	-1.0	-50.06	321.56	1.93	-48.13
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=CN=CN=C1	REAL250004925910	0	29	-1.0	-45.98	284.41	-0.16	-46.14
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=CCOCC1	REAL250004925911	0	33	-1.0	-51.38	301.57	-0.40	-51.78
CC#CCCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925912	0	35	-1.0	-50.93	327.48	2.44	-48.49
O=C([N-]S(=O)(=O)CCOCC(F)F)C1C=CCCC1	REAL250004925913	0	35	-1.0	-50.10	310.53	1.85	-48.25
CC(=O)NCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925914	0	31	-1.0	-47.14	295.53	-2.89	-50.03
C#CCCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925915	0	32	-1.0	-50.14	305.65	1.48	-48.66
CC1(CC(=O)[N-]S(=O)(=O)CCOCC(F)F)CC1	REAL250004925916	0	34	-1.0	-48.61	307.80	1.42	-47.19
CCC(C)CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925917	0	36	-1.0	-48.29	313.33	1.41	-46.88
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925918	0	31	-1.0	-50.54	288.77	0.88	-49.66
CC1=CC(C(=O)[N-]S(=O)(=O)CCOCC(F)F)=CO1	REAL250004925919	0	31	-1.0	-53.71	299.15	0.55	-53.16
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925920	0	31	-1.0	-56.32	295.96	-1.15	-57.47
CC(C)C(F)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925921	0	33	-1.0	-48.72	303.41	0.74	-47.98
O=C(CC1=COC=C1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925922	0	31	-1.0	-50.19	297.62	0.36	-49.83
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925923	0	31	-1.0	-50.54	288.77	0.88	-49.66
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=CC=NC=N1	REAL250004925924	0	29	-1.0	-50.61	285.34	-0.28	-50.89
O=C([N-]S(=O)(=O)CCOCC(F)F)C1(F)CCC1	REAL250004925925	0	31	-1.0	-48.55	290.03	0.74	-47.81
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925926	0	30	-1.0	-44.85	288.45	-1.43	-46.28
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925927	0	34	-1.0	-41.27	309.35	0.83	-40.44
O=C(CCC(F)F)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925928	0	30	-1.0	-47.65	291.03	0.45	-47.20
CC=C(CC)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925929	0	34	-1.0	-52.08	308.27	1.49	-50.59
CC1(C)CC(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C1	REAL250004925930	0	37	-1.0	-50.04	318.68	1.69	-48.35
O=C(COC(F)F)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925931	0	28	-1.0	-49.36	281.19	-0.97	-50.33
CN1N=CC(C(=O)[N-]S(=O)(=O)CCOCC(F)F)=N1	REAL250004925932	0	30	-1.0	-51.79	293.25	-2.15	-53.94
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925933	0	34	-1.0	-50.72	310.17	1.64	-49.08
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CC1(F)F	REAL250004925934	0	28	-1.0	-48.32	280.39	0.36	-47.96
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925935	0	33	-1.0	-53.79	317.45	0.88	-52.91
CCC(C)=CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925936	0	34	-1.0	-50.27	308.04	1.44	-48.83
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925937	0	34	-1.0	-49.15	306.06	1.02	-48.13
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@H]1C[C@@H]1C1CC1	REAL250004925938	0	35	-1.0	-51.00	321.07	2.45	-48.55
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925939	0	37	-1.0	-49.82	326.46	1.72	-48.10
CCC1CC1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925940	0	34	-1.0	-49.97	304.70	1.59	-48.38
N#CCCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925941	0	31	-1.0	-52.17	299.22	0.70	-51.47
N#CC1(CC(=O)[N-]S(=O)(=O)CCOCC(F)F)CC1	REAL250004925942	0	32	-1.0	-56.30	304.86	1.00	-55.30
CN1C=CC(C(=O)[N-]S(=O)(=O)CCOCC(F)F)=N1	REAL250004925943	0	31	-1.0	-59.91	298.36	-0.52	-60.43
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925944	0	37	-1.0	-50.51	331.67	2.42	-48.09
O=C(CCCC1CC1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925945	0	37	-1.0	-48.62	331.48	2.53	-46.09
CC1CC1CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925946	0	34	-1.0	-49.23	309.19	1.63	-47.60
CN1C=C(C(=O)[N-]S(=O)(=O)CCOCC(F)F)N=N1	REAL250004925947	0	30	-1.0	-54.70	293.86	-1.99	-56.69
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925948	0	31	-1.0	-52.12	293.62	1.33	-50.79
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925949	0	35	-1.0	-48.61	320.76	1.71	-46.90
CC(C)(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C1CC1	REAL250004925950	0	37	-1.0	-50.57	320.83	1.87	-48.70
CC(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C1CCC1	REAL250004925951	0	37	-1.0	-49.48	323.72	2.05	-47.43
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CC12CC2	REAL250004925952	0	32	-1.0	-51.00	299.83	1.67	-49.33
CC1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CC1F	REAL250004925953	0	31	-1.0	-54.55	291.78	0.98	-53.57
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925954	0	37	-1.0	-48.79	322.49	1.53	-47.26
O=C([N-]S(=O)(=O)CCOCC(F)F)C1(F)CC1	REAL250004925955	0	28	-1.0	-48.43	274.05	0.26	-48.17
COC1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CC1	REAL250004925956	0	32	-1.0	-48.90	297.48	-0.56	-49.46
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CCC(=O)C1	REAL250004925957	0	33	-1.0	-48.37	303.65	0.37	-48.00
N#CCCCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925958	0	34	-1.0	-49.40	320.72	1.48	-47.92
O=C([N-]S(=O)(=O)CCOCC(F)F)C1(CF)CC1	REAL250004925959	0	31	-1.0	-53.23	291.28	1.28	-51.95
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@]12C[C@H]1COC2	REAL250004925960	0	33	-1.0	-51.87	303.66	-0.58	-52.45
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CC2CC2C1	REAL250004925961	0	35	-1.0	-49.55	309.36	1.96	-47.59
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925962	0	37	-1.0	-51.06	320.32	1.64	-49.42
CCCC=CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925963	0	34	-1.0	-50.65	313.05	1.57	-49.08
CC1=COC=C1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925964	0	31	-1.0	-53.32	296.10	0.37	-52.95
CC(CF)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925965	0	30	-1.0	-44.22	283.40	0.20	-44.02
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@H]1[C@@H]2COC[C@@H]21	REAL250004925966	0	33	-1.0	-49.98	302.92	-0.44	-50.42
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@H]1C[C@H]2C[C@H]2C1	REAL250004925967	0	35	-1.0	-49.98	311.13	2.03	-47.95
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CC2(CC2)C1	REAL250004925968	0	35	-1.0	-50.48	315.53	2.06	-48.42
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925969	0	30	-1.0	-47.32	290.99	-0.26	-47.58
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=CC=CN=N1	REAL250004925970	0	29	-1.0	-54.80	285.38	-1.18	-55.98
COCC=CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925971	0	32	-1.0	-51.87	303.81	-0.93	-52.80
CC1=CON=C1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925972	0	30	-1.0	-55.35	290.23	-0.39	-55.74
CN1N=NC(C(=O)[N-]S(=O)(=O)CCOCC(F)F)=N1	REAL250004925973	0	29	-1.0	-53.52	288.18	-2.60	-56.12
CC1=COC(C(=O)[N-]S(=O)(=O)CCOCC(F)F)=C1	REAL250004925974	0	31	-1.0	-53.38	298.82	0.41	-52.97
CC1=C(C(=O)[N-]S(=O)(=O)CCOCC(F)F)NC=N1	REAL250004925975	0	31	-1.0	-50.90	293.63	-0.26	-51.16
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925976	0	37	-1.0	-46.59	318.73	1.61	-44.98
O=C(COC1CC1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925977	0	32	-1.0	-52.17	301.81	0.42	-51.75
O=C([N-]S(=O)(=O)CCOCC(F)F)C1(C2CC2)CC1	REAL250004925978	0	35	-1.0	-50.58	311.56	2.35	-48.23
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=NC=CC=N1	REAL250004925979	0	29	-1.0	-59.64	285.97	-0.89	-60.53
O=C(CC1=CON=C1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925980	0	30	-1.0	-48.09	291.86	-0.19	-48.28
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@]12C[C@H]1CCC2	REAL250004925981	0	35	-1.0	-52.51	312.84	2.00	-50.51
CC1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C=CCC1	REAL250004925982	0	35	-1.0	-50.60	312.27	1.73	-48.87
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925983	0	37	-1.0	-47.49	328.42	1.98	-45.51
CC1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CC=CC1	REAL250004925984	0	35	-1.0	-49.74	312.03	1.71	-48.03
CC1(CCC(=O)[N-]S(=O)(=O)CCOCC(F)F)CC1	REAL250004925985	0	37	-1.0	-48.81	326.33	2.11	-46.70
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CCC1F	REAL250004925986	0	31	-1.0	-53.50	288.04	0.79	-52.71
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@@H]1C[C@H]1CF	REAL250004925987	0	31	-1.0	-50.83	295.35	1.01	-49.82
CC(C)(CF)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925988	0	33	-1.0	-44.60	302.30	0.71	-43.89
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CC=CCO1	REAL250004925989	0	33	-1.0	-52.47	302.94	0.56	-51.91
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925990	0	37	-1.0	-48.69	334.03	2.18	-46.51
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925991	0	29	-1.0	-45.23	288.38	0.63	-44.60
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925992	0	29	-1.0	-57.07	284.36	0.46	-56.61
C=C(C)CCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925993	0	34	-1.0	-48.32	312.79	1.41	-46.91
CC(=CC(=O)[N-]S(=O)(=O)CCOCC(F)F)C(C)C	REAL250004925994	0	37	-1.0	-50.60	324.56	1.91	-48.69
CC(C(=O)[N-]S(=O)(=O)CCOCC(F)F)=C1CC1	REAL250004925995	0	32	-1.0	-52.39	301.77	1.76	-50.63
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CC(F)C1	REAL250004925996	0	31	-1.0	-50.11	290.24	0.80	-49.31
CCC(F)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004925997	0	30	-1.0	-47.59	284.84	0.23	-47.36
CC1CC(C)(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C1	REAL250004925998	0	37	-1.0	-50.56	318.80	1.57	-48.99
CC1=C(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CCO1	REAL250004925999	0	33	-1.0	-50.55	301.53	0.05	-50.50
NC(=O)CCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926000	0	31	-1.0	-49.83	294.55	-3.75	-53.58
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CC1F	REAL250004926001	0	28	-1.0	-45.85	274.18	0.30	-45.55
O=C(CN1N=CN=N1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926002	0	29	-1.0	-50.21	287.20	-1.42	-51.63
CC(C)=CCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926003	0	37	-1.0	-48.69	330.67	2.19	-46.50
O=C(C=CC1CC1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926004	0	32	-1.0	-51.14	302.44	1.61	-49.53
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926005	0	35	-1.0	-52.18	318.23	2.32	-49.86
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926006	0	31	-1.0	-50.54	288.77	0.88	-49.66
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926007	0	37	-1.0	-50.96	329.23	2.19	-48.77
O=C([N-]S(=O)(=O)CCOCC(F)F)C12CC(C1)CO2	REAL250004926008	0	33	-1.0	-52.85	301.00	-0.63	-53.48
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@@H]1CC=CCC1	REAL250004926009	0	35	-1.0	-49.43	310.86	1.85	-47.58
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926010	0	33	-1.0	-49.20	307.52	0.56	-48.64
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926011	0	34	-1.0	-42.83	314.33	0.82	-42.01
CCSCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926012	0	31	-1.0	-49.93	301.40	0.74	-49.19
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926013	0	35	-1.0	-50.10	310.47	2.10	-48.00
CCC=CC=CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926014	0	35	-1.0	-51.19	326.72	2.23	-48.96
O=C(CC1CC=CC1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926015	0	35	-1.0	-49.38	312.91	1.93	-47.45
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=CCCOC1	REAL250004926016	0	33	-1.0	-51.03	301.56	-0.39	-51.42
C=CC1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CCC1	REAL250004926017	0	35	-1.0	-51.49	311.94	2.00	-49.49
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C[C@H]12	REAL250004926018	0	35	-1.0	-52.02	315.50	2.02	-50.00
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926019	0	31	-1.0	-51.39	289.82	-0.61	-52.00
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004926020	0	35	-1.0	-50.39	309.89	1.95	-48.44
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@@H]1CC1(F)F	REAL250004926021	0	28	-1.0	-48.31	280.39	0.36	-47.95
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@H]1CC1(F)F	REAL250004926022	0	28	-1.0	-48.31	280.39	0.35	-47.96
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C[C@@H]12	REAL250004926023	0	35	-1.0	-52.55	316.82	2.07	-50.48
O=C([N-]S(=O)(=O)CCOCC(F)F)C12CC(C1)OC2	REAL250004926024	0	33	-1.0	-48.52	301.08	-0.79	-49.31
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCOCC(F)F)[C@H]1C	REAL250004926025	0	34	-1.0	-49.54	299.60	1.55	-47.99
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926026	0	30	-1.0	-53.93	291.85	1.28	-52.65
C#CCOCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926027	0	30	-1.0	-53.20	297.23	0.17	-53.03
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926028	0	30	-1.0	-51.66	290.25	1.32	-50.34
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@H]1CC(=O)N1	REAL250004926029	0	29	-1.0	-48.06	281.83	-3.86	-51.92
O=C(C=CC1CCC1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004926030	0	35	-1.0	-51.07	318.88	2.14	-48.93
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCOCC(F)F)O1	REAL250004926031	0	30	-1.0	-50.71	293.63	-2.83	-53.54
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004926032	0	41	-1.0	-50.25	323.74	2.57	-47.68
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004926033	0	44	-1.0	-52.02	336.36	5.28	-46.74
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004926034	0	37	-1.0	-48.79	309.98	4.68	-44.11
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004926035	0	36	-1.0	-50.99	303.12	3.06	-47.93
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004926036	0	34	-1.0	-53.37	290.57	2.75	-50.62
CC1CCCC1CS(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004926037	0	38	-1.0	-53.22	323.10	4.12	-49.10
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004926038	0	37	-1.0	-58.63	312.71	4.90	-53.73
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004926039	0	37	-1.0	-54.43	308.15	4.84	-49.59
CC(C)CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926040	0	39	-1.0	-48.43	308.74	3.77	-44.66
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004926041	0	43	-1.0	-50.67	332.69	4.99	-45.68
CCCCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926042	0	42	-1.0	-48.82	335.01	4.77	-44.05
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004926043	0	34	-1.0	-53.22	299.31	3.71	-49.51
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)C=CO1	REAL250004926044	0	37	-1.0	-52.58	308.89	3.50	-49.08
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004926045	0	41	-1.0	-51.09	325.88	4.95	-46.14
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004926046	0	34	-1.0	-54.15	290.89	2.74	-51.41
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004926047	0	37	-1.0	-50.47	297.23	3.73	-46.74
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004926048	0	40	-1.0	-50.38	314.88	4.33	-46.05
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926049	0	40	-1.0	-53.18	324.20	5.46	-47.72
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004926050	0	37	-1.0	-52.49	314.56	4.91	-47.58
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004926051	0	34	-1.0	-52.35	299.34	3.77	-48.58
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004926052	0	42	-1.0	-47.43	319.14	4.01	-43.42
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)C=NN1C	REAL250004926053	0	40	-1.0	-53.19	328.09	2.98	-50.21
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)=N1	REAL250004926054	0	39	-1.0	-57.63	325.59	3.56	-54.07
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)=C1	REAL250004926055	0	40	-1.0	-55.23	329.55	5.51	-49.72
CCOCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926056	0	37	-1.0	-51.67	305.09	2.66	-49.01
CC(C)=CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926057	0	37	-1.0	-50.94	299.94	3.70	-47.24
CC(C)CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926058	0	42	-1.0	-49.08	331.08	4.50	-44.58
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004926059	0	37	-1.0	-52.77	312.56	2.54	-50.23
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004926060	0	41	-1.0	-50.03	324.54	4.88	-45.15
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)=C(C)O1	REAL250004926061	0	40	-1.0	-53.09	330.80	4.33	-48.76
CC1CCCC1CS(=O)(=O)[N-]C(=O)CSCC#N	REAL250004926062	0	35	-1.0	-51.92	314.39	3.51	-48.41
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004926063	0	38	-1.0	-54.98	312.21	4.70	-50.28
COC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926064	0	38	-1.0	-45.16	320.01	-0.46	-45.62
CSC(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926065	0	37	-1.0	-51.18	312.12	3.45	-47.73
CCSCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926066	0	40	-1.0	-46.86	336.71	4.56	-42.30
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)O1	REAL250004926067	0	40	-1.0	-54.03	333.97	4.35	-49.68
CCC1=NNC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)=C1	REAL250004926068	0	40	-1.0	-47.85	332.67	2.47	-45.38
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004926069	0	39	-1.0	-50.87	315.63	1.71	-49.16
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004926070	0	39	-1.0	-47.03	324.63	4.12	-42.91
COCCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926071	0	40	-1.0	-50.60	325.68	2.28	-48.32
CCOC(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926072	0	40	-1.0	-52.47	325.31	3.36	-49.11
CCOCCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926073	0	43	-1.0	-50.54	347.54	3.24	-47.30
CC(C)OCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926074	0	43	-1.0	-47.30	346.31	3.22	-44.08
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926075	0	38	-1.0	-59.00	313.50	3.29	-55.71
CC1CCCC1CS(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004926076	0	41	-1.0	-52.18	336.76	4.24	-47.94
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)C=C1	REAL250004926077	0	40	-1.0	-54.69	329.55	5.52	-49.17
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004926078	0	43	-1.0	-50.12	329.15	4.81	-45.31
CC1CC1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926079	0	37	-1.0	-51.07	302.41	3.90	-47.17
CCC(CC)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926080	0	42	-1.0	-49.12	325.32	4.97	-44.15
CCCCCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926081	0	45	-1.0	-48.70	356.51	5.55	-43.15
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926082	0	40	-1.0	-56.20	331.02	0.77	-55.43
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004926083	0	41	-1.0	-55.13	326.61	3.45	-51.68
CCOC1CC1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926084	0	41	-1.0	-48.88	336.60	3.13	-45.75
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926085	0	38	-1.0	-45.05	314.52	3.44	-41.61
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926086	0	40	-1.0	-47.35	329.73	0.97	-46.38
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)O1	REAL250004926087	0	37	-1.0	-54.15	312.49	3.57	-50.58
C=CCSCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926088	0	38	-1.0	-50.16	327.85	4.32	-45.84
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)OC=C1	REAL250004926089	0	37	-1.0	-53.65	308.46	3.39	-50.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)N1C	REAL250004926090	0	41	-1.0	-55.56	331.51	5.17	-50.39
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004926091	0	40	-1.0	-49.10	332.67	4.34	-44.76
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004926092	0	40	-1.0	-48.72	328.36	3.17	-45.55
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926093	0	40	-1.0	-56.99	328.37	2.53	-54.46
CC(C)SCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926094	0	40	-1.0	-50.55	333.31	4.39	-46.16
CSCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926095	0	34	-1.0	-49.86	293.57	2.87	-46.99
CCC(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926096	0	39	-1.0	-49.63	309.18	3.74	-45.89
CSCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926097	0	37	-1.0	-46.78	315.25	3.68	-43.10
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004926098	0	39	-1.0	-50.00	310.95	3.65	-46.35
CCCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926099	0	39	-1.0	-48.95	313.51	3.99	-44.96
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004926100	0	37	-1.0	-49.38	301.45	3.98	-45.40
CCCSCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926101	0	40	-1.0	-49.96	336.54	4.56	-45.40
CC(=CC(=O)[N-]S(=O)(=O)CC1CCCC1C)C1CC1	REAL250004926102	0	41	-1.0	-51.12	328.11	5.14	-45.98
CC1CCCC1CS(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004926103	0	41	-1.0	-53.00	325.95	5.03	-47.97
COC(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926104	0	37	-1.0	-51.97	303.22	2.45	-49.52
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)=C1	REAL250004926105	0	40	-1.0	-49.82	329.02	3.58	-46.24
CCOC(CC)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926106	0	43	-1.0	-52.53	346.40	4.21	-48.32
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926107	0	43	-1.0	-50.55	343.18	5.25	-45.30
CC1CCCC1CS(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004926108	0	36	-1.0	-64.28	312.04	-0.45	-64.73
COC(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926109	0	37	-1.0	-51.97	303.22	2.45	-49.52
CC(CC(=O)[N-]S(=O)(=O)CC1CCCC1C)C1CC1	REAL250004926110	0	43	-1.0	-48.74	338.40	5.22	-43.52
CC(C)OCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926111	0	40	-1.0	-51.99	325.36	3.40	-48.59
C=CCCOCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926112	0	41	-1.0	-51.21	339.40	4.03	-47.18
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004926113	0	38	-1.0	-47.02	311.05	0.02	-47.00
CCCOCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926114	0	40	-1.0	-51.60	326.59	3.46	-48.14
COCCCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926115	0	43	-1.0	-48.32	347.18	3.06	-45.26
CCC(OC)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926116	0	40	-1.0	-50.89	324.60	3.25	-47.64
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004926117	0	37	-1.0	-48.86	307.08	3.00	-45.86
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004926118	0	40	-1.0	-52.26	333.34	3.22	-49.04
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926119	0	42	-1.0	-51.19	320.62	3.91	-47.28
COC(C)CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926120	0	40	-1.0	-50.86	323.32	3.00	-47.86
CCCC(C)CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926121	0	45	-1.0	-48.52	348.46	5.19	-43.33
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004926122	0	41	-1.0	-48.12	323.70	2.60	-45.52
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004926123	0	33	-1.0	-55.83	293.86	1.66	-54.17
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926124	0	40	-1.0	-52.45	321.52	4.64	-47.81
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)N=CO1	REAL250004926125	0	36	-1.0	-54.14	304.97	0.08	-54.06
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004926126	0	43	-1.0	-51.95	328.17	4.63	-47.32
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004926127	0	33	-1.0	-54.12	285.40	-0.74	-54.86
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004926128	0	44	-1.0	-50.22	346.41	5.65	-44.57
COCC(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926129	0	40	-1.0	-47.19	323.89	2.20	-44.99
C=CCOCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926130	0	38	-1.0	-51.94	317.99	3.24	-48.70
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926131	0	40	-1.0	-54.04	330.68	3.11	-50.93
CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)C=N1	REAL250004926132	0	40	-1.0	-52.70	334.08	3.41	-49.29
CCCCOCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926133	0	43	-1.0	-51.41	348.08	4.24	-47.17
CSCC(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926134	0	40	-1.0	-47.25	333.66	4.24	-43.01
C=CCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926135	0	37	-1.0	-48.59	304.82	3.77	-44.82
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004926136	0	40	-1.0	-49.32	319.06	4.55	-44.77
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926137	0	42	-1.0	-48.93	325.08	4.27	-44.66
CC(C(=O)[N-]S(=O)(=O)CC1CCCC1C)C(C)(C)C	REAL250004926138	0	45	-1.0	-48.24	332.43	4.36	-43.88
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926139	0	40	-1.0	-53.73	312.41	2.63	-51.10
CCCC(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926140	0	42	-1.0	-49.91	330.68	4.50	-45.41
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004926141	0	45	-1.0	-49.38	347.24	4.89	-44.49
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004926142	0	38	-1.0	-49.39	306.04	4.23	-45.16
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004926143	0	41	-1.0	-49.02	324.72	2.47	-46.55
CC(C(=O)[N-]S(=O)(=O)CC1CCCC1C)C1=CC=CO1	REAL250004926144	0	40	-1.0	-52.64	331.37	4.63	-48.01
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004926145	0	40	-1.0	-49.76	318.42	4.51	-45.25
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926146	0	45	-1.0	-47.37	337.93	4.72	-42.65
CCC=CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926147	0	37	-1.0	-51.39	305.19	3.82	-47.57
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926148	0	39	-1.0	-50.26	319.37	3.69	-46.57
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CC1	REAL250004926149	0	40	-1.0	-52.28	323.36	4.42	-47.86
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)O1	REAL250004926150	0	40	-1.0	-54.64	330.37	4.21	-50.43
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004926151	0	43	-1.0	-49.55	335.68	5.06	-44.49
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004926152	0	36	-1.0	-51.47	298.27	2.30	-49.17
CC(C(=O)[N-]S(=O)(=O)CC1CCCC1C)C1CC1	REAL250004926153	0	40	-1.0	-49.21	321.01	4.57	-44.64
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004926154	0	40	-1.0	-50.06	332.66	4.18	-45.88
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926155	0	39	-1.0	-56.16	320.04	3.57	-52.59
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CCC1	REAL250004926156	0	43	-1.0	-52.46	334.25	4.74	-47.72
CCOCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926157	0	40	-1.0	-46.96	326.04	2.48	-44.48
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004926158	0	40	-1.0	-51.83	311.15	4.03	-47.80
C=CCCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926159	0	40	-1.0	-48.88	326.32	4.55	-44.33
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004926160	0	44	-1.0	-51.91	343.53	5.69	-46.22
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004926161	0	37	-1.0	-44.68	310.48	3.90	-40.78
CCCC1(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CC1	REAL250004926162	0	43	-1.0	-52.77	344.94	5.18	-47.59
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004926163	0	38	-1.0	-53.15	308.56	4.35	-48.80
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004926164	0	38	-1.0	-59.06	317.32	4.37	-54.69
CC1CCCC1CS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004926165	0	38	-1.0	-52.87	309.69	4.43	-48.44
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004926166	0	41	-1.0	-52.62	325.22	2.61	-50.01
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCC2C)COC1	REAL250004926167	0	41	-1.0	-50.98	324.81	2.34	-48.64
COCC(C)CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926168	0	43	-1.0	-49.76	341.68	2.89	-46.87
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004926169	0	39	-1.0	-49.99	325.36	3.64	-46.35
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926170	0	39	-1.0	-50.49	319.42	3.65	-46.84
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926171	0	43	-1.0	-50.71	334.71	5.03	-45.68
CC=C(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926172	0	37	-1.0	-52.54	300.94	3.82	-48.72
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004926173	0	41	-1.0	-51.78	328.34	5.15	-46.63
CCC(CC)CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926174	0	45	-1.0	-49.40	341.10	4.95	-44.45
CCC(=CC(=O)[N-]S(=O)(=O)CC1CCCC1C)CC	REAL250004926175	0	43	-1.0	-50.41	340.29	5.17	-45.24
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)=C1	REAL250004926176	0	39	-1.0	-51.52	324.58	3.71	-47.81
CC1CCC(=CC(=O)[N-]S(=O)(=O)CC2CCCC2C)C1	REAL250004926177	0	44	-1.0	-52.20	345.83	5.65	-46.55
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CC1	REAL250004926178	0	43	-1.0	-52.12	334.76	4.91	-47.21
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004926179	0	38	-1.0	-45.39	313.36	4.03	-41.36
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)C1	REAL250004926180	0	40	-1.0	-50.43	316.98	4.32	-46.11
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004926181	0	37	-1.0	-51.12	302.19	3.88	-47.24
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)=C1	REAL250004926182	0	40	-1.0	-55.20	332.10	4.18	-51.02
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926183	0	44	-1.0	-48.95	354.71	5.95	-43.00
CSC=CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926184	0	35	-1.0	-50.33	306.17	3.35	-46.98
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004926185	0	44	-1.0	-50.25	349.50	6.47	-43.78
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004926186	0	40	-1.0	-50.65	313.02	4.15	-46.50
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)N=C1	REAL250004926187	0	39	-1.0	-56.91	325.43	3.59	-53.32
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CCCC2C)O1	REAL250004926188	0	40	-1.0	-52.41	333.19	4.38	-48.03
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926189	0	43	-1.0	-48.11	337.99	2.62	-45.49
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004926190	0	37	-1.0	-51.45	306.71	3.33	-48.12
CSC(C)CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926191	0	40	-1.0	-51.01	331.07	4.23	-46.78
CCC(SC)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926192	0	40	-1.0	-51.96	331.85	4.11	-47.85
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004926193	0	41	-1.0	-53.97	320.04	3.50	-50.47
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CCC1	REAL250004926194	0	41	-1.0	-52.94	325.53	5.00	-47.94
CCC(C)OCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926195	0	43	-1.0	-52.37	346.13	4.20	-48.17
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004926196	0	40	-1.0	-50.38	317.63	4.38	-46.00
CC1CCCC1CS(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004926197	0	44	-1.0	-53.09	340.51	5.21	-47.88
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004926198	0	38	-1.0	-46.76	307.69	1.58	-45.18
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004926199	0	43	-1.0	-50.84	329.59	4.80	-46.04
CC1CCCC1CS(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004926200	0	43	-1.0	-52.60	339.39	3.79	-48.81
C#CCCCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926201	0	41	-1.0	-48.78	340.79	5.29	-43.49
COCC1(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CC1	REAL250004926202	0	41	-1.0	-54.27	331.60	3.66	-50.61
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)OC=N1	REAL250004926203	0	36	-1.0	-50.38	303.24	0.02	-50.36
CC(C(=O)[N-]S(=O)(=O)CC1CCCC1C)=C1CCCC1	REAL250004926204	0	44	-1.0	-53.42	343.35	5.80	-47.62
C#CCOCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926205	0	39	-1.0	-47.65	331.82	3.02	-44.63
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)C1	REAL250004926206	0	43	-1.0	-50.91	334.17	4.95	-45.96
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004926207	0	37	-1.0	-49.14	315.56	3.45	-45.69
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004926208	0	35	-1.0	-45.97	298.06	2.86	-43.11
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926209	0	45	-1.0	-51.63	341.10	4.61	-47.02
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004926210	0	39	-1.0	-51.96	315.21	2.63	-49.33
CC#CCCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926211	0	41	-1.0	-51.37	341.12	5.46	-45.91
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004926212	0	41	-1.0	-52.28	323.65	2.29	-49.99
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004926213	0	41	-1.0	-50.89	319.41	4.68	-46.21
COC1(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CCC1	REAL250004926214	0	41	-1.0	-50.25	326.45	2.56	-47.69
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926215	0	37	-1.0	-46.73	308.89	0.13	-46.60
C#CCCCCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926216	0	44	-1.0	-50.46	362.29	6.07	-44.39
COC(C)CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926217	0	43	-1.0	-50.29	345.23	3.05	-47.24
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926218	0	45	-1.0	-49.55	343.26	4.90	-44.65
C=CCC1(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CCC1	REAL250004926219	0	44	-1.0	-50.21	344.91	6.19	-44.02
C#CCCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926220	0	38	-1.0	-50.54	319.29	4.51	-46.03
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004926221	0	40	-1.0	-48.93	321.51	4.46	-44.47
CCC(C)CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926222	0	42	-1.0	-48.67	326.97	4.44	-44.23
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926223	0	37	-1.0	-51.36	297.84	3.68	-47.68
CC1CCCC1CS(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004926224	0	39	-1.0	-53.95	325.57	3.83	-50.12
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)=CO1	REAL250004926225	0	37	-1.0	-54.53	312.80	3.57	-50.96
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004926226	0	37	-1.0	-56.87	309.59	1.88	-54.99
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CO1	REAL250004926227	0	41	-1.0	-47.32	325.43	2.51	-44.81
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926228	0	39	-1.0	-49.63	317.78	3.77	-45.86
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926229	0	40	-1.0	-49.32	328.92	3.86	-45.46
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004926230	0	44	-1.0	-53.72	339.14	5.64	-48.08
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004926231	0	37	-1.0	-50.40	311.26	3.39	-47.01
COC(C(=O)[N-]S(=O)(=O)CC1CCCC1C)C(C)C	REAL250004926232	0	43	-1.0	-50.63	339.57	4.42	-46.21
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004926233	0	40	-1.0	-49.72	314.79	4.11	-45.61
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926234	0	37	-1.0	-51.38	297.68	3.68	-47.70
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004926235	0	44	-1.0	-51.48	342.67	5.57	-45.91
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926236	0	41	-1.0	-58.04	336.60	3.90	-54.14
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004926237	0	35	-1.0	-50.55	298.99	2.75	-47.80
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004926238	0	40	-1.0	-50.79	321.16	4.42	-46.37
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004926239	0	37	-1.0	-48.97	298.98	3.55	-45.42
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004926240	0	37	-1.0	-49.74	314.83	4.07	-45.67
CCCCC(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926241	0	45	-1.0	-49.76	352.18	5.28	-44.48
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004926242	0	36	-1.0	-45.03	302.10	1.60	-43.43
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926243	0	43	-1.0	-51.92	333.07	3.54	-48.38
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004926244	0	33	-1.0	-51.87	294.59	1.79	-50.08
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004926245	0	40	-1.0	-40.66	322.99	3.85	-36.81
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926246	0	43	-1.0	-54.03	335.50	3.51	-50.52
CCC1=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)C=CO1	REAL250004926247	0	40	-1.0	-53.14	330.38	4.28	-48.86
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)C=CN1C	REAL250004926248	0	41	-1.0	-59.31	332.52	4.79	-54.52
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004926249	0	36	-1.0	-47.87	304.67	3.48	-44.39
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926250	0	40	-1.0	-52.79	321.92	4.51	-48.28
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004926251	0	39	-1.0	-51.82	317.64	1.88	-49.94
COC(C(=O)[N-]S(=O)(=O)CC1CCCC1C)C1CC1	REAL250004926252	0	41	-1.0	-51.34	333.32	4.12	-47.22
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)=CC=N1	REAL250004926253	0	39	-1.0	-50.47	324.92	3.68	-46.79
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004926254	0	39	-1.0	-46.32	316.01	3.61	-42.71
CC1CCCC1CS(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004926255	0	41	-1.0	-49.20	325.23	2.55	-46.65
CSC1(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CC1	REAL250004926256	0	38	-1.0	-50.09	324.97	4.40	-45.69
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926257	0	45	-1.0	-49.09	349.31	5.16	-43.93
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004926258	0	43	-1.0	-50.93	337.53	4.83	-46.10
CC1=COC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)=C1C	REAL250004926259	0	40	-1.0	-54.10	329.83	4.06	-50.04
CC1CCCC1CS(=O)(=O)[N-]C(=O)COC(F)F	REAL250004926260	0	34	-1.0	-49.36	294.83	2.06	-47.30
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004926261	0	36	-1.0	-51.92	306.90	0.88	-51.04
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926262	0	40	-1.0	-55.23	334.44	4.17	-51.06
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004926263	0	44	-1.0	-50.27	336.18	5.03	-45.24
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004926264	0	44	-1.0	-49.62	342.13	5.72	-43.90
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926265	0	40	-1.0	-51.64	319.21	4.44	-47.20
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004926266	0	34	-1.0	-48.45	289.47	3.15	-45.30
CC(C)CCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926267	0	45	-1.0	-49.13	352.58	5.28	-43.85
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004926268	0	33	-1.0	-54.04	293.14	2.20	-51.84
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926269	0	39	-1.0	-54.52	331.09	3.91	-50.61
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926270	0	40	-1.0	-50.68	321.68	4.47	-46.21
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926271	0	40	-1.0	-49.95	315.15	3.82	-46.13
CC1CCCC1CS(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004926272	0	38	-1.0	-50.38	325.63	4.59	-45.79
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004926273	0	41	-1.0	-51.86	330.10	5.25	-46.61
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926274	0	43	-1.0	-50.85	335.55	4.52	-46.33
CCC1CC1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926275	0	40	-1.0	-50.33	318.34	4.61	-45.72
CC(C(=O)[N-]S(=O)(=O)CC1CCCC1C)C(C)(F)F	REAL250004926276	0	39	-1.0	-54.88	318.62	3.86	-51.02
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004926277	0	37	-1.0	-52.48	312.87	3.72	-48.76
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004926278	0	38	-1.0	-57.18	318.51	4.02	-53.16
CCCC(OC)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926279	0	43	-1.0	-51.03	346.10	4.02	-47.01
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004926280	0	37	-1.0	-60.44	312.00	2.51	-57.93
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926281	0	43	-1.0	-51.16	346.63	5.42	-45.74
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004926282	0	33	-1.0	-50.67	294.29	1.90	-48.77
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004926283	0	43	-1.0	-49.29	340.56	5.33	-43.96
CC1CC1CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926284	0	40	-1.0	-49.70	322.83	4.65	-45.05
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004926285	0	36	-1.0	-54.26	307.51	1.04	-53.22
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004926286	0	37	-1.0	-53.00	307.29	4.36	-48.64
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926287	0	41	-1.0	-49.41	329.85	4.51	-44.90
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004926288	0	38	-1.0	-47.75	305.98	1.53	-46.22
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004926289	0	40	-1.0	-49.09	330.03	4.56	-44.53
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004926290	0	43	-1.0	-51.36	334.48	4.89	-46.47
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004926291	0	44	-1.0	-53.09	344.73	5.65	-47.44
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)N=N1	REAL250004926292	0	38	-1.0	-55.00	320.67	2.45	-52.55
CC(C(=O)[N-]S(=O)(=O)CC1CCCC1C)C1CCC1	REAL250004926293	0	43	-1.0	-50.60	337.71	5.05	-45.55
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926294	0	40	-1.0	-60.67	330.45	3.15	-57.52
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)N(C)N=C1	REAL250004926295	0	40	-1.0	-49.10	325.46	3.65	-45.45
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004926296	0	36	-1.0	-45.00	305.28	3.36	-41.64
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004926297	0	42	-1.0	-51.44	327.37	5.15	-46.29
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004926298	0	44	-1.0	-50.76	335.25	5.40	-45.36
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004926299	0	38	-1.0	-51.50	313.48	4.70	-46.80
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004926300	0	37	-1.0	-50.12	307.07	3.86	-46.26
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004926301	0	38	-1.0	-50.62	315.99	4.50	-46.12
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004926302	0	37	-1.0	-46.49	306.94	3.98	-42.51
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926303	0	43	-1.0	-49.29	331.23	4.33	-44.96
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004926304	0	44	-1.0	-51.24	341.50	5.35	-45.89
CCN1C=CC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)=N1	REAL250004926305	0	40	-1.0	-60.71	333.32	3.36	-57.35
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004926306	0	34	-1.0	-48.32	287.72	3.28	-45.04
CC1CCCC1CS(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004926307	0	44	-1.0	-51.75	349.42	5.71	-46.04
COC1(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CC1	REAL250004926308	0	38	-1.0	-50.26	313.22	2.13	-48.13
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004926309	0	39	-1.0	-47.02	317.54	3.42	-43.60
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004926310	0	40	-1.0	-58.94	332.56	3.20	-55.74
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004926311	0	40	-1.0	-53.06	320.25	4.64	-48.42
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004926312	0	40	-1.0	-49.32	334.36	4.51	-44.81
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004926313	0	37	-1.0	-53.59	304.94	4.31	-49.28
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004926314	0	44	-1.0	-52.09	352.01	5.95	-46.14
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004926315	0	39	-1.0	-52.77	312.61	2.20	-50.57
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926316	0	45	-1.0	-51.15	346.67	4.90	-46.25
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004926317	0	41	-1.0	-50.66	324.82	5.07	-45.59
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004926318	0	44	-1.0	-51.80	339.22	5.56	-46.24
CC1=C(CC(=O)[N-]S(=O)(=O)CC2CCCC2C)OC=C1	REAL250004926319	0	40	-1.0	-51.95	331.83	4.20	-47.75
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004926320	0	43	-1.0	-50.38	333.00	4.77	-45.61
CC1CCCC1CS(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004926321	0	37	-1.0	-57.22	318.10	2.97	-54.25
CCCC=CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926322	0	40	-1.0	-51.16	326.68	4.60	-46.56
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926323	0	37	-1.0	-53.95	309.75	3.40	-50.55
COCC(OC)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926324	0	41	-1.0	-49.43	337.46	1.69	-47.74
COC1CC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)C1	REAL250004926325	0	41	-1.0	-53.16	330.69	2.69	-50.47
CC(CF)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926326	0	36	-1.0	-44.19	296.85	3.22	-40.97
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004926327	0	36	-1.0	-48.33	304.38	-0.99	-49.32
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926328	0	40	-1.0	-49.44	332.44	5.00	-44.44
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926328	1	41	0.0	-44.42	334.81	5.48	-38.94
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004926329	0	39	-1.0	-50.06	312.21	2.32	-47.74
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004926330	0	41	-1.0	-51.00	319.93	4.84	-46.16
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004926331	0	41	-1.0	-50.52	329.61	5.12	-45.40
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926332	0	40	-1.0	-53.04	332.52	3.33	-49.71
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926333	0	36	-1.0	-47.55	304.63	2.77	-44.78
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004926334	0	37	-1.0	-52.26	310.26	3.56	-48.70
CC1CCCC1CS(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004926335	0	44	-1.0	-53.42	340.10	5.56	-47.86
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926336	0	43	-1.0	-54.23	334.26	3.56	-50.67
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004926337	0	44	-1.0	-51.94	349.89	5.90	-46.04
CC1C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)C1C1CC1	REAL250004926338	0	44	-1.0	-52.04	348.18	5.73	-46.31
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004926339	0	44	-1.0	-52.36	344.13	5.50	-46.86
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004926340	0	35	-1.0	-54.51	299.02	1.84	-52.67
COCC=CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926341	0	38	-1.0	-52.40	317.45	2.10	-50.30
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004926342	0	35	-1.0	-46.71	311.69	3.27	-43.44
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926343	0	36	-1.0	-55.31	303.87	2.64	-52.67
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926344	0	44	-1.0	-50.82	347.57	5.98	-44.84
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004926345	0	35	-1.0	-53.30	301.82	0.42	-52.88
CC1=COC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)=C1	REAL250004926346	0	37	-1.0	-53.75	312.47	3.44	-50.31
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)NC=N1	REAL250004926347	0	37	-1.0	-51.27	307.27	2.76	-48.51
CCCC(CC)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926348	0	45	-1.0	-49.36	346.82	5.74	-43.62
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004926349	0	42	-1.0	-53.23	345.97	6.18	-47.05
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004926350	0	44	-1.0	-49.85	338.70	5.48	-44.37
CC1CCCC1CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004926351	0	44	-1.0	-49.84	355.02	6.24	-43.60
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926352	0	43	-1.0	-46.75	332.37	4.63	-42.12
CC1CCCC1CS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004926353	0	38	-1.0	-52.67	315.46	3.45	-49.22
CC1COC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)C1	REAL250004926354	0	41	-1.0	-54.22	322.48	3.31	-50.91
C=C1CCC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CC1	REAL250004926355	0	44	-1.0	-49.94	345.04	5.42	-44.52
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004926356	0	44	-1.0	-51.63	340.71	5.68	-45.95
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004926357	0	41	-1.0	-51.10	325.20	5.37	-45.73
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004926358	0	44	-1.0	-51.19	342.97	5.38	-45.81
C#CCSCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926359	0	36	-1.0	-51.39	320.82	4.29	-47.10
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004926360	0	35	-1.0	-60.24	299.62	2.14	-58.10
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004926361	0	40	-1.0	-48.25	318.85	4.00	-44.25
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004926362	0	36	-1.0	-48.13	305.51	2.83	-45.30
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004926363	0	41	-1.0	-53.57	321.76	4.80	-48.77
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004926364	0	44	-1.0	-49.95	342.59	5.58	-44.37
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004926365	0	41	-1.0	-51.15	325.91	4.75	-46.40
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926366	0	43	-1.0	-47.75	342.06	5.00	-42.75
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004926367	0	34	-1.0	-47.04	297.00	2.86	-44.18
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004926368	0	41	-1.0	-50.51	320.94	4.52	-45.99
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926369	0	40	-1.0	-49.93	330.13	0.76	-49.17
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004926370	0	44	-1.0	-52.52	339.89	5.46	-47.06
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004926371	0	43	-1.0	-49.33	339.97	5.13	-44.20
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004926372	0	37	-1.0	-54.37	303.02	3.77	-50.60
COC1(CC(=O)[N-]S(=O)(=O)CC2CCCC2C)CC1	REAL250004926373	0	41	-1.0	-50.94	330.64	2.72	-48.22
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004926374	0	37	-1.0	-51.32	310.44	4.01	-47.31
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004926375	0	39	-1.0	-44.68	315.94	3.73	-40.95
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004926376	0	39	-1.0	-53.37	311.86	3.38	-49.99
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004926377	0	40	-1.0	-52.14	320.46	4.36	-47.78
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926378	0	43	-1.0	-49.04	347.97	5.22	-43.82
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004926379	0	35	-1.0	-45.12	303.77	3.59	-41.53
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004926380	0	38	-1.0	-50.87	321.11	3.61	-47.26
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004926381	0	35	-1.0	-57.82	299.31	3.43	-54.39
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926382	0	40	-1.0	-48.71	326.17	4.42	-44.29
CCC(C(=O)[N-]S(=O)(=O)CC1CCCC1C)C(C)C	REAL250004926383	0	45	-1.0	-48.54	341.58	5.56	-42.98
CC(=CC(=O)[N-]S(=O)(=O)CC1CCCC1C)C(C)C	REAL250004926384	0	43	-1.0	-50.94	338.50	4.96	-45.98
CC(C(=O)[N-]S(=O)(=O)CC1CCCC1C)=C1CC1	REAL250004926385	0	38	-1.0	-53.00	315.41	4.79	-48.21
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004926386	0	37	-1.0	-46.48	303.32	3.81	-42.67
CCC(F)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926387	0	36	-1.0	-47.87	298.48	3.26	-44.61
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC2CCCC2C)C1	REAL250004926388	0	43	-1.0	-52.29	326.52	4.49	-47.80
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926389	0	41	-1.0	-59.44	335.26	4.06	-55.38
C#CC1(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CCCC1	REAL250004926390	0	42	-1.0	-52.42	333.86	5.03	-47.39
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004926391	0	41	-1.0	-47.53	327.56	4.13	-43.40
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004926392	0	40	-1.0	-50.29	330.79	2.94	-47.35
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CCO1	REAL250004926393	0	39	-1.0	-51.11	310.62	2.85	-48.26
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926394	0	41	-1.0	-55.41	333.18	5.66	-49.75
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004926395	0	37	-1.0	-49.57	308.19	-0.73	-50.30
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004926396	0	34	-1.0	-54.80	282.68	3.06	-51.74
CC1CCCC1CS(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004926397	0	35	-1.0	-50.31	300.84	1.61	-48.70
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926398	0	43	-1.0	-49.13	342.99	5.15	-43.98
CC1CCCC1CS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004926399	0	38	-1.0	-51.98	311.51	4.41	-47.57
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004926400	0	40	-1.0	-48.27	330.39	4.81	-43.46
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004926401	0	36	-1.0	-48.51	298.22	-1.17	-49.68
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004926402	0	36	-1.0	-48.27	302.93	-0.95	-49.22
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926403	0	41	-1.0	-52.98	331.87	5.35	-47.63
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004926404	0	41	-1.0	-47.10	336.41	3.26	-43.84
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004926405	0	40	-1.0	-52.15	317.79	4.12	-48.03
CCSC(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926406	0	40	-1.0	-51.56	333.49	4.34	-47.22
CC(CC(=O)[N-]S(=O)(=O)CC1CCCC1C)C(F)F	REAL250004926407	0	39	-1.0	-47.59	320.15	4.00	-43.59
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926408	0	37	-1.0	-51.36	297.84	3.68	-47.68
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926409	0	42	-1.0	-48.07	335.42	4.50	-43.57
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926410	0	37	-1.0	-47.03	321.85	4.30	-42.73
CCC(CC(=O)[N-]S(=O)(=O)CC1CCCC1C)OC	REAL250004926411	0	43	-1.0	-50.08	339.11	3.63	-46.45
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926412	0	43	-1.0	-51.61	344.18	5.16	-46.45
CC1CCCC1CS(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004926413	0	39	-1.0	-53.42	309.94	2.18	-51.24
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004926414	0	41	-1.0	-49.97	325.79	4.82	-45.15
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004926415	0	39	-1.0	-49.50	321.16	3.59	-45.91
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004926416	0	38	-1.0	-48.02	320.16	3.43	-44.59
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004926417	0	40	-1.0	-42.64	323.42	3.62	-39.02
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004926418	0	40	-1.0	-50.66	323.51	4.37	-46.29
CCSCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926419	0	37	-1.0	-50.38	315.04	3.76	-46.62
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)O1	REAL250004926420	0	41	-1.0	-54.56	328.98	3.70	-50.86
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004926421	0	41	-1.0	-46.33	336.41	4.59	-41.74
CC1CCCC1CS(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004926422	0	44	-1.0	-50.22	337.78	5.35	-44.87
CC1=CCC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CC1	REAL250004926423	0	44	-1.0	-50.27	345.45	5.50	-44.77
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004926424	0	41	-1.0	-50.95	319.56	4.90	-46.05
CCC=CC=CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926425	0	41	-1.0	-51.65	340.36	5.25	-46.40
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004926426	0	41	-1.0	-50.21	321.99	4.73	-45.48
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCCCCF	REAL250004926427	0	42	-1.0	-49.86	341.60	4.91	-44.95
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004926428	0	37	-1.0	-48.94	309.61	1.98	-46.96
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004926429	0	38	-1.0	-54.10	317.56	4.51	-49.59
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004926430	0	44	-1.0	-49.96	344.05	5.80	-44.16
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004926431	0	39	-1.0	-51.47	315.21	2.63	-48.84
C=CC1(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CCC1	REAL250004926432	0	41	-1.0	-52.42	320.83	4.82	-47.60
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CCCC3C)C[C@H]12	REAL250004926433	0	41	-1.0	-52.98	324.60	4.82	-48.16
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004926434	0	35	-1.0	-50.42	294.40	2.55	-47.87
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926435	0	37	-1.0	-52.00	303.46	2.42	-49.58
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004926436	0	41	-1.0	-51.29	319.00	4.74	-46.55
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)=C1	REAL250004926437	0	39	-1.0	-57.39	325.49	3.61	-53.78
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)=NN1C	REAL250004926438	0	40	-1.0	-61.23	331.34	2.98	-58.25
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004926439	0	44	-1.0	-50.05	350.79	5.89	-44.16
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004926440	0	34	-1.0	-48.50	289.18	3.15	-45.35
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004926441	0	34	-1.0	-48.45	289.42	3.15	-45.30
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCCC3C)C[C@@H]12	REAL250004926442	0	41	-1.0	-53.59	325.73	4.86	-48.73
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004926443	0	37	-1.0	-56.57	304.13	3.37	-53.20
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004926444	0	40	-1.0	-48.77	323.53	4.51	-44.26
CC1CCCC1CS(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004926445	0	39	-1.0	-48.79	314.74	2.25	-46.54
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)[C@H]1C	REAL250004926446	0	40	-1.0	-52.40	317.16	4.32	-48.08
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004926447	0	41	-1.0	-52.28	323.15	2.37	-49.91
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004926448	0	37	-1.0	-55.63	305.61	4.04	-51.59
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004926449	0	37	-1.0	-41.71	319.40	2.97	-38.74
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004926450	0	44	-1.0	-50.55	340.79	5.32	-45.23
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004926451	0	44	-1.0	-53.14	343.16	5.71	-47.43
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004926452	0	42	-1.0	-48.77	336.05	4.53	-44.24
CC1CCCC1CS(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004926453	0	36	-1.0	-54.27	305.49	4.30	-49.97
C#CCOCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926454	0	36	-1.0	-53.72	310.87	3.20	-50.52
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004926455	0	36	-1.0	-52.13	305.20	4.29	-47.84
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004926456	0	35	-1.0	-48.16	297.21	-0.90	-49.06
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004926457	0	42	-1.0	-52.88	328.08	5.38	-47.50
CC1CCCC1CS(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004926458	0	41	-1.0	-51.67	332.51	5.16	-46.51
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)=CN1C	REAL250004926459	0	41	-1.0	-61.66	336.50	4.84	-56.82
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCCC2C)O1	REAL250004926460	0	36	-1.0	-50.90	307.28	0.19	-50.71
O=C([N-]S(=O)(=O)C1(Br)CC1)C1=CC=CO1	REAL250004926461	0	22	-1.0	-50.47	238.79	1.00	-49.47
O=C([N-]S(=O)(=O)C1(Br)CC1)C1CC1	REAL250004926462	0	22	-1.0	-47.57	229.27	1.50	-46.07
CC(C)CC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926463	0	27	-1.0	-45.68	256.97	2.04	-43.64
CCCCCC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926464	0	30	-1.0	-45.99	283.23	3.04	-42.95
O=C([N-]S(=O)(=O)C1(Br)CC1)C1=COC=C1	REAL250004926465	0	22	-1.0	-50.74	239.11	1.00	-49.74
O=C([N-]S(=O)(=O)C1(Br)CC1)C1CCC1	REAL250004926466	0	25	-1.0	-47.39	245.47	1.99	-45.40
O=C([N-]S(=O)(=O)C1(Br)CC1)C1CCCC1	REAL250004926467	0	28	-1.0	-47.41	262.54	2.58	-44.83
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926468	0	30	-1.0	-44.38	271.93	2.50	-41.88
CCOCC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926469	0	25	-1.0	-48.66	253.31	0.93	-47.73
CC(C)=CC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926470	0	25	-1.0	-48.14	248.23	1.96	-46.18
CC(C)CCC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926471	0	30	-1.0	-46.19	279.30	2.77	-43.42
CC1CC1C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926472	0	25	-1.0	-48.19	250.65	2.17	-46.02
CCC(CC)C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926473	0	30	-1.0	-45.92	273.54	3.23	-42.69
CSCC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926474	0	22	-1.0	-46.84	241.80	1.14	-45.70
CCC(C)C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926475	0	27	-1.0	-46.69	257.41	2.00	-44.69
CC(C)(C)C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926476	0	27	-1.0	-46.78	259.17	1.90	-44.88
CC(C)C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926477	0	24	-1.0	-46.05	239.29	1.36	-44.69
CCCCC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926478	0	27	-1.0	-45.93	261.73	2.25	-43.68
CCCC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926479	0	24	-1.0	-45.81	240.23	1.47	-44.34
O=C(CC1CC1)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926480	0	25	-1.0	-46.55	249.69	2.24	-44.31
COC(C)C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926481	0	25	-1.0	-48.94	251.69	0.67	-48.27
COC(C)C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926482	0	25	-1.0	-48.94	251.69	0.67	-48.27
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926483	0	30	-1.0	-47.66	273.40	2.39	-45.27
CCC=C(C)C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926484	0	28	-1.0	-49.13	269.14	2.83	-46.30
O=C([N-]S(=O)(=O)C1(Br)CC1)C1=COC=N1	REAL250004926485	0	21	-1.0	-51.36	233.63	-2.48	-53.84
C=CCOCC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926486	0	26	-1.0	-48.69	266.21	1.50	-47.19
C=CCCC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926487	0	25	-1.0	-45.59	253.05	2.03	-43.56
O=C(CCC1CC1)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926488	0	28	-1.0	-45.95	271.86	3.03	-42.92
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926489	0	30	-1.0	-45.95	273.32	2.53	-43.42
CCCC(C)C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926490	0	30	-1.0	-46.82	278.91	2.75	-44.07
O=C([N-]S(=O)(=O)C1(Br)CC1)C1CC=CC1	REAL250004926491	0	26	-1.0	-46.88	254.28	2.48	-44.40
O=C(CC1CCC1)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926492	0	28	-1.0	-46.80	266.65	2.77	-44.03
CCC=CC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926493	0	25	-1.0	-48.33	253.42	2.07	-46.26
CCC1(C(=O)[N-]S(=O)(=O)C2(Br)CC2)CC1	REAL250004926494	0	28	-1.0	-48.41	270.02	2.81	-45.60
O=C([N-]S(=O)(=O)C1(Br)CC1)C1=COCC1	REAL250004926495	0	24	-1.0	-48.29	246.49	0.57	-47.72
CC(C(=O)[N-]S(=O)(=O)C1(Br)CC1)C1CC1	REAL250004926496	0	28	-1.0	-46.26	269.21	2.82	-43.44
CC1(C(=O)[N-]S(=O)(=O)C2(Br)CC2)CCC1	REAL250004926497	0	28	-1.0	-48.28	264.10	2.51	-45.77
C=CCCCC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926498	0	28	-1.0	-45.66	274.54	2.82	-42.84
O=C([N-]S(=O)(=O)C1(Br)CC1)C1=CCCC1	REAL250004926499	0	26	-1.0	-50.08	256.78	2.61	-47.47
O=C(C=C1CCC1)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926500	0	26	-1.0	-49.90	257.92	2.69	-47.21
CC=C(C)C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926501	0	25	-1.0	-49.34	249.17	2.07	-47.27
CC1CC(C(=O)[N-]S(=O)(=O)C2(Br)CC2)C1	REAL250004926502	0	28	-1.0	-47.71	266.39	2.64	-45.07
CC1(C(=O)[N-]S(=O)(=O)C2(Br)CC2)CC1	REAL250004926503	0	25	-1.0	-48.02	248.95	2.17	-45.85
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926504	0	28	-1.0	-47.46	265.85	2.65	-44.81
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926505	0	28	-1.0	-47.45	265.87	2.65	-44.80
CC1(C(=O)[N-]S(=O)(=O)C2(Br)CC2)COC1	REAL250004926506	0	26	-1.0	-48.91	255.92	-0.21	-49.12
CC(=O)NCC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926507	0	25	-1.0	-44.44	257.11	-1.60	-46.04
C#CCCCC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926508	0	26	-1.0	-47.22	267.52	2.77	-44.45
CC1(CC(=O)[N-]S(=O)(=O)C2(Br)CC2)CC1	REAL250004926509	0	28	-1.0	-46.14	269.74	2.72	-43.42
CCC(C)CC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926510	0	30	-1.0	-45.71	275.19	2.71	-43.00
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926511	0	25	-1.0	-48.16	250.63	2.17	-45.99
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926512	0	25	-1.0	-48.18	250.64	2.17	-46.01
CCC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926513	0	21	-1.0	-45.60	218.74	0.71	-44.89
CC=C(CC)C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926514	0	28	-1.0	-49.54	270.15	2.77	-46.77
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926515	0	28	-1.0	-48.13	272.05	2.93	-45.20
CCC(C)=CC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926516	0	28	-1.0	-47.95	269.76	2.73	-45.22
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926517	0	28	-1.0	-46.52	267.93	2.30	-44.22
CCC1CC1C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926518	0	28	-1.0	-47.54	266.57	2.88	-44.66
N#CCCCC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926519	0	25	-1.0	-49.17	261.09	1.99	-47.18
CC1CC1CC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926520	0	28	-1.0	-46.58	271.05	2.92	-43.66
O=C([N-]S(=O)(=O)C1(Br)CC1)C1CC12CC2	REAL250004926521	0	26	-1.0	-48.64	261.70	2.96	-45.68
O=C([N-]S(=O)(=O)C1(Br)CC1)C1(F)CC1	REAL250004926522	0	22	-1.0	-45.95	235.96	1.53	-44.42
COC1(C(=O)[N-]S(=O)(=O)C2(Br)CC2)CC1	REAL250004926523	0	26	-1.0	-46.00	259.36	0.72	-45.28
CCCC=CC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926524	0	28	-1.0	-47.92	274.91	2.85	-45.07
CC(CF)C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926525	0	24	-1.0	-41.59	245.09	1.48	-40.11
COCC=CC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926526	0	26	-1.0	-49.10	265.68	0.35	-48.75
O=C(COC1CC1)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926527	0	26	-1.0	-49.53	263.69	1.71	-47.82
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926528	0	23	-1.0	-42.34	250.26	1.92	-40.42
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926529	0	23	-1.0	-54.47	246.22	1.75	-52.72
C=C(C)CCC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926530	0	28	-1.0	-45.75	274.67	2.70	-43.05
CC(C(=O)[N-]S(=O)(=O)C1(Br)CC1)=C1CC1	REAL250004926531	0	26	-1.0	-49.83	263.64	3.04	-46.79
CCC(F)C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926532	0	24	-1.0	-45.33	246.71	1.52	-43.81
NC(=O)CCC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926533	0	25	-1.0	-47.05	256.42	-2.46	-49.51
O=C([N-]S(=O)(=O)C1(Br)CC1)C1CC1F	REAL250004926534	0	22	-1.0	-51.34	233.95	1.59	-49.75
O=C(C=CC1CC1)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926535	0	26	-1.0	-48.56	264.30	2.89	-45.67
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926536	0	25	-1.0	-48.16	250.63	2.17	-45.99
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926537	0	25	-1.0	-48.99	251.69	0.66	-48.33
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2(Br)CC2)[C@H]1C	REAL250004926538	0	28	-1.0	-46.17	261.37	3.31	-42.86
C#CCOCC(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926539	0	24	-1.0	-50.78	259.10	1.46	-49.32
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(Br)CC1	REAL250004926540	0	24	-1.0	-49.17	252.11	2.61	-46.56
O=C([N-]S(=O)(=O)C1(Br)CC1)[C@H]1CC(=O)N1	REAL250004926541	0	23	-1.0	-45.13	243.67	-2.58	-47.71
CC1CC(S(=O)(=O)[N-]C(=O)C2CCOCC2)CCO1	REAL250004926542	0	39	-1.0	-50.60	315.34	0.27	-50.33
CC1CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)CCO1	REAL250004926543	0	34	-1.0	-51.10	294.72	0.77	-50.33
CC1CC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)CCO1	REAL250004926544	0	32	-1.0	-53.44	282.17	0.43	-53.01
CC1CC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)CCO1	REAL250004926545	0	36	-1.0	-53.26	314.70	1.81	-51.45
CC1CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)CCO1	REAL250004926546	0	35	-1.0	-54.62	299.75	2.54	-52.08
CC(C)CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926547	0	37	-1.0	-48.76	293.49	1.18	-47.58
CC1CC(S(=O)(=O)[N-]C(=O)C2CCCCC2)CCO1	REAL250004926548	0	41	-1.0	-50.79	324.29	2.68	-48.11
CCCCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926549	0	40	-1.0	-49.08	319.76	2.17	-46.91
CC1CC(S(=O)(=O)[N-]C(=O)C2=CSC=C2)CCO1	REAL250004926550	0	32	-1.0	-53.44	290.91	1.41	-52.03
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)C=CO1	REAL250004926551	0	35	-1.0	-52.66	300.49	1.19	-51.47
CC1CC(S(=O)(=O)[N-]C(=O)CC2C=CCC2)CCO1	REAL250004926552	0	39	-1.0	-51.25	317.48	2.64	-48.61
CC1CC(S(=O)(=O)[N-]C(=O)C2=COC=C2)CCO1	REAL250004926553	0	32	-1.0	-54.57	282.49	0.43	-54.14
CC1CC(S(=O)(=O)[N-]C(=O)C2CCC2)CCO1	REAL250004926554	0	35	-1.0	-50.62	288.85	1.42	-49.20
CC1CC(S(=O)(=O)[N-]C(=O)C2CCCC2)CCO1	REAL250004926555	0	38	-1.0	-50.68	305.89	2.01	-48.67
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926556	0	38	-1.0	-53.19	315.76	3.15	-50.04
CC1CC(S(=O)(=O)[N-]C(=O)C2=CC=CS2)CCO1	REAL250004926557	0	32	-1.0	-52.60	290.93	1.46	-51.14
CC1CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)CCO1	REAL250004926558	0	40	-1.0	-47.41	308.47	1.64	-45.77
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)=N1	REAL250004926559	0	37	-1.0	-57.30	317.19	1.24	-56.06
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)=C1	REAL250004926560	0	38	-1.0	-55.36	321.15	3.20	-52.16
CCOCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926561	0	35	-1.0	-52.00	289.84	0.06	-51.94
CC(C)=CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926562	0	35	-1.0	-51.17	284.75	1.10	-50.07
CC(C)CCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926563	0	40	-1.0	-49.34	315.83	1.91	-47.43
CC1CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)CCO1	REAL250004926564	0	35	-1.0	-52.83	304.16	0.22	-52.61
CC1CC(S(=O)(=O)[N-]C(=O)C2CC=CCC2)CCO1	REAL250004926565	0	39	-1.0	-50.17	316.25	2.54	-47.63
CC1CC(S(=O)(=O)[N-]C(=O)CSCC#N)CCO1	REAL250004926566	0	33	-1.0	-52.44	299.15	0.91	-51.53
CC1CC(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)CCO1	REAL250004926567	0	36	-1.0	-55.42	303.82	2.38	-53.04
COC(=O)NCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926568	0	36	-1.0	-45.38	304.76	-3.06	-48.44
CSC(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926569	0	35	-1.0	-51.39	296.78	0.84	-50.55
CCSCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926570	0	38	-1.0	-47.08	321.47	1.97	-45.11
CC1CC(S(=O)(=O)[N-]C(=O)C2COCCO2)CCO1	REAL250004926571	0	37	-1.0	-51.24	307.32	-0.63	-51.87
CC1CC(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)CCO1	REAL250004926572	0	37	-1.0	-47.17	309.39	1.53	-45.64
COCCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926573	0	38	-1.0	-50.96	310.44	-0.32	-51.28
CCOC(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926574	0	38	-1.0	-52.73	310.06	0.76	-51.97
CCOCCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926575	0	41	-1.0	-50.89	332.29	0.65	-50.24
CC(C)OCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926576	0	41	-1.0	-47.52	331.06	0.63	-46.89
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926577	0	36	-1.0	-59.33	305.10	0.98	-58.35
CC1CC(S(=O)(=O)[N-]C(=O)COCC2CC2)CCO1	REAL250004926578	0	39	-1.0	-52.55	328.36	1.94	-50.61
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)C=C1	REAL250004926579	0	38	-1.0	-54.81	321.15	3.21	-51.60
CC1CC(S(=O)(=O)[N-]C(=O)CC2CCCC2)CCO1	REAL250004926580	0	41	-1.0	-50.09	325.98	2.76	-47.33
CC1CC1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926581	0	35	-1.0	-51.31	294.01	1.60	-49.71
CCC(CC)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926582	0	40	-1.0	-49.44	310.08	2.38	-47.06
CCCCCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926583	0	43	-1.0	-49.03	341.26	2.95	-46.08
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926584	0	38	-1.0	-56.66	315.77	-1.83	-58.49
CC1CC(S(=O)(=O)[N-]C(=O)CC2CCCO2)CCO1	REAL250004926585	0	39	-1.0	-55.30	318.22	1.14	-54.16
CCOC1CC1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926586	0	39	-1.0	-56.15	325.72	2.03	-54.12
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926587	0	36	-1.0	-45.42	306.13	1.13	-44.29
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926588	0	38	-1.0	-47.55	314.50	-1.65	-49.20
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)O1	REAL250004926589	0	35	-1.0	-54.08	304.08	1.25	-52.83
C=CCSCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926590	0	36	-1.0	-50.40	312.60	1.73	-48.67
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)OC=C1	REAL250004926591	0	35	-1.0	-53.70	300.06	1.07	-52.63
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926592	0	38	-1.0	-50.27	311.34	-0.17	-50.44
CC(C)SCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926593	0	38	-1.0	-50.83	318.07	1.80	-49.03
CSCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926594	0	32	-1.0	-50.20	278.33	0.27	-49.93
CCC(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926595	0	37	-1.0	-49.96	293.94	1.13	-48.83
CSCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926596	0	35	-1.0	-46.95	300.00	1.08	-45.87
CC1CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)CCO1	REAL250004926597	0	37	-1.0	-50.20	295.70	1.04	-49.16
CCCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926598	0	37	-1.0	-49.22	298.26	1.39	-47.83
CC1CC(S(=O)(=O)[N-]C(=O)CC2CC2)CCO1	REAL250004926599	0	35	-1.0	-49.67	293.05	1.67	-48.00
CCCSCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926600	0	38	-1.0	-50.26	321.29	1.97	-48.29
CC(=CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1)C1CC1	REAL250004926601	0	39	-1.0	-51.18	312.84	2.53	-48.65
CC1CC(S(=O)(=O)[N-]C(=O)C=C2CCCC2)CCO1	REAL250004926602	0	39	-1.0	-53.05	317.55	2.72	-50.33
COC(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926603	0	35	-1.0	-52.30	288.21	-0.20	-52.50
CCOC(CC)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926604	0	41	-1.0	-52.87	331.15	1.60	-51.27
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926605	0	41	-1.0	-50.85	327.79	2.64	-48.21
CC1CC(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)CCO1	REAL250004926606	0	34	-1.0	-64.74	296.80	-3.05	-67.79
COC(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926607	0	35	-1.0	-52.30	288.21	-0.20	-52.50
CC(CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1)C1CC1	REAL250004926608	0	41	-1.0	-48.99	330.00	2.92	-46.07
CC(C)OCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926609	0	38	-1.0	-52.28	310.11	0.80	-51.48
C=CCCOCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926610	0	39	-1.0	-51.56	324.15	1.43	-50.13
CC1CC(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)CCO1	REAL250004926611	0	36	-1.0	-47.60	302.76	-2.32	-49.92
CCCOCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926612	0	38	-1.0	-51.91	311.34	0.87	-51.04
COCCCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926613	0	41	-1.0	-48.59	331.94	0.46	-48.13
CCC(OC)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926614	0	38	-1.0	-52.38	309.29	0.64	-51.74
CC1CC(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)CCO1	REAL250004926615	0	35	-1.0	-49.37	298.68	0.70	-48.67
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926616	0	40	-1.0	-51.15	309.92	1.53	-49.62
COC(C)CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926617	0	38	-1.0	-51.04	308.08	0.39	-50.65
CCCC(C)CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926618	0	43	-1.0	-48.75	333.22	2.60	-46.15
CC1CC(S(=O)(=O)[N-]C(=O)C2CCCOC2)CCO1	REAL250004926619	0	39	-1.0	-48.33	315.42	0.24	-48.09
CC1CC(S(=O)(=O)[N-]C(=O)C2=CSC=N2)CCO1	REAL250004926620	0	31	-1.0	-55.71	285.45	-0.64	-56.35
CCC=C(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926621	0	38	-1.0	-52.61	306.28	2.03	-50.58
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)N=CO1	REAL250004926622	0	34	-1.0	-53.93	294.99	-2.26	-56.19
CC1CC(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)CCO1	REAL250004926623	0	41	-1.0	-51.88	324.50	2.52	-49.36
CC1CC(S(=O)(=O)[N-]C(=O)C2=COC=N2)CCO1	REAL250004926624	0	31	-1.0	-54.00	277.00	-3.04	-57.04
COCC(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926625	0	38	-1.0	-47.44	308.65	-0.41	-47.85
C=CCOCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926626	0	36	-1.0	-52.25	302.74	0.64	-51.61
CCCCOCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926627	0	41	-1.0	-51.78	332.84	1.65	-50.13
CSCC(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926628	0	38	-1.0	-47.36	318.41	1.63	-45.73
C=CCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926629	0	35	-1.0	-48.79	289.57	1.17	-47.62
CC1CC(S(=O)(=O)[N-]C(=O)CCC2CC2)CCO1	REAL250004926630	0	38	-1.0	-49.25	308.36	2.18	-47.07
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926631	0	40	-1.0	-49.24	309.84	1.66	-47.58
CC(C(=O)[N-]S(=O)(=O)C1CCOC(C)C1)C(C)(C)C	REAL250004926632	0	43	-1.0	-48.15	321.74	1.98	-46.17
COC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926633	0	38	-1.0	-53.79	301.72	0.25	-53.54
CCCC(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926634	0	40	-1.0	-50.14	315.44	1.89	-48.25
CC1CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)CCO1	REAL250004926635	0	43	-1.0	-49.61	332.00	2.30	-47.31
CC1CC(S(=O)(=O)[N-]C(=O)C2CC=CC2)CCO1	REAL250004926636	0	36	-1.0	-50.15	297.65	1.91	-48.24
CC1CC(S(=O)(=O)[N-]C(=O)CC2CCOC2)CCO1	REAL250004926637	0	39	-1.0	-49.22	316.34	0.17	-49.05
CC1CC(S(=O)(=O)[N-]C(=O)CC2CCC2)CCO1	REAL250004926638	0	38	-1.0	-49.97	310.02	2.20	-47.77
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926639	0	43	-1.0	-47.49	322.68	2.12	-45.37
CCC=CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926640	0	35	-1.0	-51.56	289.94	1.21	-50.35
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926641	0	37	-1.0	-50.26	310.95	1.38	-48.88
CCC1(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)CC1	REAL250004926642	0	38	-1.0	-51.80	313.43	2.25	-49.55
CC1CC(S(=O)(=O)[N-]C(=O)CCC2CCC2)CCO1	REAL250004926643	0	41	-1.0	-49.50	331.85	2.98	-46.52
CC1CC(S(=O)(=O)[N-]C(=O)C2=COCC2)CCO1	REAL250004926644	0	34	-1.0	-51.50	289.89	-0.02	-51.52
CC(C(=O)[N-]S(=O)(=O)C1CCOC(C)C1)C1CC1	REAL250004926645	0	38	-1.0	-49.48	312.61	2.25	-47.23
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926646	0	37	-1.0	-55.82	311.62	1.25	-54.57
CCC1(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)CCC1	REAL250004926647	0	41	-1.0	-52.70	325.86	2.44	-50.26
CCOCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926648	0	38	-1.0	-47.17	310.79	-0.12	-47.29
CC1CC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)CCO1	REAL250004926649	0	38	-1.0	-51.70	307.46	1.93	-49.77
C=CCCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926650	0	38	-1.0	-49.14	311.07	1.95	-47.19
CC1CC(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)CCO1	REAL250004926651	0	35	-1.0	-45.10	302.10	1.59	-43.51
CCCC1(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)CC1	REAL250004926652	0	41	-1.0	-52.92	336.55	2.88	-50.04
CC1CC(S(=O)(=O)[N-]C(=O)C2=CCCC2)CCO1	REAL250004926653	0	36	-1.0	-53.37	300.16	2.05	-51.32
CC1CC(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)CCO1	REAL250004926654	0	36	-1.0	-58.95	308.92	2.05	-56.90
CC1CC(S(=O)(=O)[N-]C(=O)C=C2CCC2)CCO1	REAL250004926655	0	36	-1.0	-53.00	301.28	2.13	-50.87
CC1CC(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)CCO1	REAL250004926656	0	39	-1.0	-52.54	316.82	0.30	-52.24
CCC1(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)COC1	REAL250004926657	0	39	-1.0	-50.99	317.32	0.04	-50.95
COCC(C)CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926658	0	41	-1.0	-50.05	326.43	0.29	-49.76
CC1CC(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)CCO1	REAL250004926659	0	37	-1.0	-50.25	316.96	1.34	-48.91
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926660	0	37	-1.0	-50.82	311.01	1.33	-49.49
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926661	0	41	-1.0	-51.52	326.30	2.67	-48.85
CC=C(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926662	0	35	-1.0	-52.78	285.70	1.21	-51.57
CC1CC(S(=O)(=O)[N-]C(=O)C2CC23CCC3)CCO1	REAL250004926663	0	39	-1.0	-51.91	319.95	2.85	-49.06
CCC(CC)CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926664	0	43	-1.0	-49.51	329.76	2.44	-47.07
CCC(=CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1)CC	REAL250004926665	0	41	-1.0	-50.49	325.04	2.56	-47.93
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)=C1	REAL250004926666	0	37	-1.0	-51.53	316.17	1.40	-50.13
CC(C)C1(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)CC1	REAL250004926667	0	41	-1.0	-52.67	327.62	2.65	-50.02
CC1CC(S(=O)(=O)[N-]C(=O)C2CCSC2)CCO1	REAL250004926668	0	36	-1.0	-45.66	304.97	1.72	-43.94
CC1CC(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)C1	REAL250004926669	0	38	-1.0	-50.96	309.90	2.03	-48.93
CC1CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)CCO1	REAL250004926670	0	35	-1.0	-51.27	292.33	1.59	-49.68
CSC=CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926671	0	33	-1.0	-50.45	290.92	0.74	-49.71
CC1CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)CCO1	REAL250004926672	0	38	-1.0	-50.54	309.22	2.08	-48.46
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)N=C1	REAL250004926673	0	37	-1.0	-56.67	317.03	1.28	-55.39
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926674	0	41	-1.0	-48.07	327.30	0.24	-47.83
CC1CC(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)CCO1	REAL250004926675	0	35	-1.0	-51.48	302.88	1.26	-50.22
CSC(C)CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926676	0	38	-1.0	-51.26	315.82	1.63	-49.63
CCC(SC)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926677	0	38	-1.0	-51.38	314.31	1.92	-49.46
CC1CC(S(=O)(=O)[N-]C(=O)C2CCCCO2)CCO1	REAL250004926678	0	39	-1.0	-53.92	316.46	1.37	-52.55
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)CCC1	REAL250004926679	0	39	-1.0	-53.40	318.39	2.72	-50.68
CCC(C)OCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926680	0	41	-1.0	-52.70	330.88	1.61	-51.09
CC1CC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)CCO1	REAL250004926681	0	38	-1.0	-50.55	302.37	1.78	-48.77
CC1CC(S(=O)(=O)[N-]C(=O)C2(C)COC2)CCO1	REAL250004926682	0	36	-1.0	-47.11	299.36	-0.75	-47.86
CC1CCCC1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926683	0	41	-1.0	-51.61	325.96	2.61	-49.00
CC1CC(S(=O)(=O)[N-]C(=O)COC(C)(C)C)CCO1	REAL250004926684	0	41	-1.0	-52.87	324.15	1.19	-51.68
C#CCCCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926685	0	39	-1.0	-49.09	325.54	2.69	-46.40
COCC1(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)CC1	REAL250004926686	0	39	-1.0	-54.29	323.14	1.35	-52.94
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)OC=N1	REAL250004926687	0	34	-1.0	-50.48	294.84	-2.29	-52.77
C#CCOCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926688	0	37	-1.0	-47.93	316.58	0.43	-47.50
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)C1	REAL250004926689	0	41	-1.0	-51.07	318.78	2.39	-48.68
CC1CC(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)CCO1	REAL250004926690	0	33	-1.0	-46.34	289.66	0.55	-45.79
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926691	0	43	-1.0	-51.88	325.86	1.99	-49.89
CC1CC(S(=O)(=O)[N-]C(=O)C2=CCOCC2)CCO1	REAL250004926692	0	37	-1.0	-52.19	306.82	0.32	-51.87
CC#CCCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926693	0	39	-1.0	-51.73	325.87	2.87	-48.86
CC1CC(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)CCO1	REAL250004926694	0	39	-1.0	-47.98	315.63	-0.08	-48.06
CC1CC(S(=O)(=O)[N-]C(=O)C2C=CCCC2)CCO1	REAL250004926695	0	39	-1.0	-50.67	315.85	2.55	-48.12
COC1(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)CCC1	REAL250004926696	0	39	-1.0	-50.21	317.28	0.31	-49.90
CC(=O)NCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926697	0	35	-1.0	-46.80	293.64	-2.46	-49.26
COC(C)CCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926698	0	41	-1.0	-50.49	329.98	0.45	-50.04
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926699	0	43	-1.0	-49.71	328.01	2.29	-47.42
C#CCCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926700	0	36	-1.0	-50.81	304.05	1.91	-48.90
CC1CC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)CCO1	REAL250004926701	0	38	-1.0	-49.18	313.05	2.14	-47.04
CCC(C)CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926702	0	40	-1.0	-48.84	311.72	1.84	-47.00
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926703	0	35	-1.0	-51.31	294.15	1.56	-49.75
CC1CC(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)CCO1	REAL250004926704	0	37	-1.0	-54.15	317.17	1.53	-52.62
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)=CO1	REAL250004926705	0	35	-1.0	-54.80	304.39	1.26	-53.54
CC1CC(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)CCO1	REAL250004926706	0	35	-1.0	-57.04	294.34	-0.72	-57.76
CC1CC(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)CO1	REAL250004926707	0	39	-1.0	-50.40	317.38	0.21	-50.19
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926708	0	37	-1.0	-47.37	297.74	1.21	-46.16
CC1CC(S(=O)(=O)[N-]C(=O)CC2=COC=C2)CCO1	REAL250004926709	0	35	-1.0	-50.64	302.86	1.08	-49.56
COC(C(=O)[N-]S(=O)(=O)C1CCOC(C)C1)C(C)C	REAL250004926710	0	41	-1.0	-50.83	321.53	1.77	-49.06
CC1CC(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)CCO1	REAL250004926711	0	38	-1.0	-49.65	311.31	2.02	-47.63
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926712	0	35	-1.0	-51.27	287.13	1.30	-49.97
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926713	0	39	-1.0	-58.56	321.47	1.30	-57.26
CC1CC(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)CCO1	REAL250004926714	0	33	-1.0	-50.48	290.59	0.44	-50.04
CC1CC(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)CCO1	REAL250004926715	0	38	-1.0	-48.04	304.59	1.84	-46.20
CC1CC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)CCO1	REAL250004926716	0	35	-1.0	-49.02	294.23	1.42	-47.60
CC1CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)CCO1	REAL250004926717	0	35	-1.0	-49.80	305.22	1.82	-47.98
CCCCC(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926718	0	43	-1.0	-50.07	336.94	2.67	-47.40
CC1CC(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)CCO1	REAL250004926719	0	34	-1.0	-45.76	293.70	-0.71	-46.47
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926720	0	41	-1.0	-52.11	317.82	0.94	-51.17
CC1CC(S(=O)(=O)[N-]C(=O)C2=NC=CS2)CCO1	REAL250004926721	0	31	-1.0	-51.77	286.19	-0.52	-52.29
CC1CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)CCO1	REAL250004926722	0	38	-1.0	-40.94	307.75	1.26	-39.68
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926723	0	41	-1.0	-49.22	318.30	0.08	-49.14
CC1CC(S(=O)(=O)[N-]C(=O)CCC(F)F)CCO1	REAL250004926724	0	34	-1.0	-48.18	289.43	0.88	-47.30
CC=C(CC)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926725	0	38	-1.0	-52.98	306.67	1.90	-51.08
CC1CC(S(=O)(=O)[N-]C(=O)CC2OCCO2)CCO1	REAL250004926726	0	37	-1.0	-52.03	309.25	-0.43	-52.46
COC(C(=O)[N-]S(=O)(=O)C1CCOC(C)C1)C1CC1	REAL250004926727	0	39	-1.0	-52.64	327.27	1.66	-50.98
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)=CC=N1	REAL250004926728	0	37	-1.0	-50.71	316.52	1.36	-49.35
CC1CC(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)CCO1	REAL250004926729	0	37	-1.0	-46.37	305.32	1.22	-45.15
CC1CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)CCO1	REAL250004926730	0	39	-1.0	-49.56	309.84	-0.02	-49.58
CSC1(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)CC1	REAL250004926731	0	36	-1.0	-49.25	316.63	2.06	-47.19
CCC(C)CCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926732	0	43	-1.0	-49.32	334.06	2.56	-46.76
CC1CC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)CCO1	REAL250004926733	0	41	-1.0	-50.79	323.93	2.41	-48.38
CC1CC(S(=O)(=O)[N-]C(=O)COC(F)F)CCO1	REAL250004926734	0	32	-1.0	-49.68	279.59	-0.54	-50.22
CC1CC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)CCO1	REAL250004926735	0	34	-1.0	-51.93	298.50	-1.43	-53.36
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926736	0	38	-1.0	-51.46	315.54	2.31	-49.15
CC1CC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)CCO1	REAL250004926737	0	32	-1.0	-49.48	284.12	1.11	-48.37
CC(C)CCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926738	0	43	-1.0	-49.31	337.33	2.68	-46.63
CC1CC(S(=O)(=O)[N-]C(=O)C2=NSC=C2)CCO1	REAL250004926739	0	31	-1.0	-53.93	284.73	-0.11	-54.04
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926740	0	37	-1.0	-54.74	315.85	1.30	-53.44
CCC(C)=CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926741	0	38	-1.0	-50.99	306.29	1.86	-49.13
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926742	0	38	-1.0	-49.90	304.46	1.44	-48.46
CC1CC(S(=O)(=O)[N-]C(=O)CSC2CC2)CCO1	REAL250004926743	0	36	-1.0	-50.64	317.23	2.29	-48.35
CC1CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)CCO1	REAL250004926744	0	39	-1.0	-51.81	326.28	3.17	-48.64
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926745	0	41	-1.0	-50.74	324.86	2.13	-48.61
CCC1CC1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926746	0	38	-1.0	-51.50	315.41	2.36	-49.14
CC(C(=O)[N-]S(=O)(=O)C1CCOC(C)C1)C(C)(F)F	REAL250004926747	0	37	-1.0	-55.28	303.37	1.26	-54.02
CC1CC(S(=O)(=O)[N-]C(=O)CCCC#N)CCO1	REAL250004926748	0	35	-1.0	-52.91	297.62	1.13	-51.78
CC1CC(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)CCO1	REAL250004926749	0	36	-1.0	-57.51	310.10	1.72	-55.79
CCCC(OC)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926750	0	41	-1.0	-52.63	326.38	1.25	-51.38
CC1CC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)CCO1	REAL250004926751	0	35	-1.0	-60.25	303.60	0.20	-60.05
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926752	0	41	-1.0	-51.31	337.02	3.10	-48.21
CC1CC(S(=O)(=O)[N-]C(=O)C2=CN=CS2)CCO1	REAL250004926753	0	31	-1.0	-51.01	285.89	-0.40	-51.41
CC1CC(S(=O)(=O)[N-]C(=O)CCCC2CC2)CCO1	REAL250004926754	0	41	-1.0	-49.32	336.72	3.25	-46.07
CC1CC1CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926755	0	38	-1.0	-49.92	314.43	2.35	-47.57
CC1CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)CCO1	REAL250004926756	0	34	-1.0	-53.93	299.11	-1.28	-55.21
CC1CC(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)CCO1	REAL250004926757	0	35	-1.0	-53.61	297.77	2.01	-51.60
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926758	0	39	-1.0	-49.36	319.16	2.12	-47.24
CC1CC(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)CCO1	REAL250004926759	0	36	-1.0	-47.64	302.31	-0.56	-48.20
CC1CC(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)CCO1	REAL250004926760	0	38	-1.0	-50.14	321.41	2.24	-47.90
CC1CC(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)CCO1	REAL250004926761	0	41	-1.0	-51.59	326.08	2.59	-49.00
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)N=N1	REAL250004926762	0	36	-1.0	-54.61	312.27	0.14	-54.47
CC(C(=O)[N-]S(=O)(=O)C1CCOC(C)C1)C1CCC1	REAL250004926763	0	41	-1.0	-50.26	328.76	2.75	-47.51
CC1CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCO1	REAL250004926764	0	34	-1.0	-45.11	294.70	0.99	-44.12
CC1CC(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)CCO1	REAL250004926765	0	40	-1.0	-51.59	311.88	2.56	-49.03
CC1CC(S(=O)(=O)[N-]C(=O)C2CC23CC3)CCO1	REAL250004926766	0	36	-1.0	-51.72	305.17	2.36	-49.36
CC1CC(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)CCO1	REAL250004926767	0	35	-1.0	-50.32	303.24	1.77	-48.55
CC1CC(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)CCO1	REAL250004926768	0	36	-1.0	-50.54	307.60	2.19	-48.35
CC1CC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)CCO1	REAL250004926769	0	35	-1.0	-46.75	291.70	1.38	-45.37
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926770	0	41	-1.0	-49.30	322.22	1.95	-47.35
CC1CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)CCO1	REAL250004926771	0	32	-1.0	-48.27	279.43	0.92	-47.35
COC1(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)CC1	REAL250004926772	0	36	-1.0	-49.28	303.07	0.06	-49.22
CC1CC(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)CCO1	REAL250004926773	0	37	-1.0	-48.79	308.99	1.06	-47.73
CC1CC(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)CCO1	REAL250004926774	0	38	-1.0	-46.56	312.77	2.00	-44.56
CC1CC(S(=O)(=O)[N-]C(=O)CCCCC#N)CCO1	REAL250004926775	0	38	-1.0	-49.61	319.12	1.91	-47.70
CC1CC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)CCO1	REAL250004926776	0	35	-1.0	-53.48	296.56	1.99	-51.49
CC1CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)CCO1	REAL250004926777	0	37	-1.0	-52.71	301.92	-0.12	-52.83
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926778	0	43	-1.0	-51.42	331.42	2.29	-49.13
CC1CC(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)CCO1	REAL250004926779	0	39	-1.0	-51.26	315.43	2.72	-48.54
CC1CC(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)CCO1	REAL250004926780	0	41	-1.0	-50.50	324.68	2.40	-48.10
CCCC=CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926781	0	38	-1.0	-51.37	311.44	1.99	-49.38
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926782	0	35	-1.0	-54.36	301.35	1.08	-53.28
COCC(OC)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926783	0	39	-1.0	-50.59	318.71	-0.74	-51.33
COC1CC(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)C1	REAL250004926784	0	39	-1.0	-53.41	322.38	0.35	-53.06
CC(CF)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926785	0	34	-1.0	-44.48	281.61	0.61	-43.87
CC1CC(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)CCO1	REAL250004926786	0	34	-1.0	-48.95	287.67	-3.56	-52.51
CC1CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)CCO1	REAL250004926787	0	37	-1.0	-50.09	308.63	0.26	-49.83
CC1CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)CCO1	REAL250004926788	0	39	-1.0	-50.80	309.57	2.50	-48.30
CC1CC(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)CCO1	REAL250004926789	0	39	-1.0	-51.34	320.79	2.77	-48.57
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926790	0	34	-1.0	-48.16	296.23	0.46	-47.70
CC1CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)CCO1	REAL250004926791	0	35	-1.0	-55.09	293.77	1.09	-54.00
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926792	0	41	-1.0	-54.19	323.57	1.17	-53.02
CC1CC(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)CCO1	REAL250004926793	0	33	-1.0	-54.24	290.62	-0.46	-54.70
COCC=CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926794	0	36	-1.0	-52.61	302.21	-0.51	-53.12
CC1CC(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)CCO1	REAL250004926795	0	33	-1.0	-47.36	303.29	0.97	-46.39
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926796	0	34	-1.0	-55.13	295.46	0.33	-54.80
CC1CC(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)CCO1	REAL250004926797	0	33	-1.0	-53.31	293.42	-1.88	-55.19
CC1=COC(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)=C1	REAL250004926798	0	35	-1.0	-53.75	304.06	1.12	-52.63
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)NC=N1	REAL250004926799	0	35	-1.0	-51.70	298.87	0.45	-51.25
CCCC(CC)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926800	0	43	-1.0	-49.28	329.01	3.08	-46.20
CC1CC(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)CCO1	REAL250004926801	0	40	-1.0	-53.31	337.57	3.88	-49.43
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926802	0	41	-1.0	-46.95	317.12	2.04	-44.91
CC1CC(S(=O)(=O)[N-]C(=O)COC2CC2)CCO1	REAL250004926803	0	36	-1.0	-53.01	307.06	1.14	-51.87
CC1COC(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)C1	REAL250004926804	0	39	-1.0	-54.31	318.86	1.19	-53.12
CC1CC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)CCO1	REAL250004926805	0	39	-1.0	-51.28	316.89	3.04	-48.24
C#CCSCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926806	0	34	-1.0	-51.69	305.57	1.69	-50.00
CC1CC(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)CCO1	REAL250004926807	0	33	-1.0	-60.19	291.22	-0.17	-60.36
CC1CC(S(=O)(=O)[N-]C(=O)CC2=CON=C2)CCO1	REAL250004926808	0	34	-1.0	-48.57	297.11	0.53	-48.04
CC1CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)CCO1	REAL250004926809	0	39	-1.0	-53.48	318.21	2.68	-50.80
CC1CC(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)CCO1	REAL250004926810	0	39	-1.0	-50.51	317.48	2.45	-48.06
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926811	0	41	-1.0	-48.06	325.14	2.37	-45.69
CC1CC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)CCO1	REAL250004926812	0	32	-1.0	-47.04	288.60	0.55	-46.49
CC1CC(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)CCO1	REAL250004926813	0	39	-1.0	-50.49	317.27	2.43	-48.06
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926814	0	38	-1.0	-49.92	314.88	-1.84	-51.76
CC1CC(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)CCO1	REAL250004926815	0	41	-1.0	-49.58	331.57	2.83	-46.75
CC1CC(S(=O)(=O)[N-]C(=O)C2CCC2F)CCO1	REAL250004926816	0	35	-1.0	-49.82	295.57	1.48	-48.34
COC1(CC(=O)[N-]S(=O)(=O)C2CCOC(C)C2)CC1	REAL250004926817	0	39	-1.0	-52.09	323.61	0.43	-51.66
CC1CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)CCO1	REAL250004926818	0	35	-1.0	-53.38	293.78	1.44	-51.94
CC1CC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)CCO1	REAL250004926819	0	37	-1.0	-44.92	300.70	1.12	-43.80
CC1CC(S(=O)(=O)[N-]C(=O)C2CC=CCO2)CCO1	REAL250004926820	0	37	-1.0	-53.34	301.34	0.97	-52.37
CC1CC(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)CCO1	REAL250004926821	0	38	-1.0	-48.10	316.68	2.29	-45.81
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926822	0	41	-1.0	-49.33	332.69	2.62	-46.71
CC1CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)CCO1	REAL250004926823	0	33	-1.0	-45.45	293.60	1.35	-44.10
CC1CC(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])CCO1	REAL250004926824	0	36	-1.0	-51.36	305.87	1.02	-50.34
CC1CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)CCO1	REAL250004926825	0	33	-1.0	-58.20	282.74	0.89	-57.31
C=C(C)CCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926826	0	38	-1.0	-48.88	310.93	1.83	-47.05
CCC(C(=O)[N-]S(=O)(=O)C1CCOC(C)C1)C(C)C	REAL250004926827	0	43	-1.0	-49.17	326.15	2.90	-46.27
CC(=CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1)C(C)C	REAL250004926828	0	41	-1.0	-51.01	322.83	2.33	-48.68
CC(C(=O)[N-]S(=O)(=O)C1CCOC(C)C1)=C1CC1	REAL250004926829	0	36	-1.0	-53.17	307.01	2.47	-50.70
CC1CC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)CCO1	REAL250004926830	0	35	-1.0	-47.42	295.53	1.48	-45.94
CCC(F)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926831	0	34	-1.0	-48.15	283.23	0.66	-47.49
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)C1	REAL250004926832	0	41	-1.0	-52.03	321.50	2.29	-49.74
C#CC1(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)CCCC1	REAL250004926833	0	40	-1.0	-52.23	331.24	2.92	-49.31
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)CCO1	REAL250004926834	0	37	-1.0	-50.99	306.77	0.77	-50.22
CC1CC(S(=O)(=O)[N-]C(=O)CCC(N)=O)CCO1	REAL250004926835	0	35	-1.0	-49.59	292.95	-3.33	-52.92
CC1CC(S(=O)(=O)[N-]C(=O)C2CC2F)CCO1	REAL250004926836	0	32	-1.0	-54.71	277.33	1.02	-53.69
CC1CC(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)CCO1	REAL250004926837	0	33	-1.0	-50.85	292.44	-0.70	-51.55
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926838	0	41	-1.0	-49.37	328.67	2.61	-46.76
CC1CC(S(=O)(=O)[N-]C(=O)C=CC2CC2)CCO1	REAL250004926839	0	36	-1.0	-51.80	300.81	2.03	-49.77
CC1CC(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)CCO1	REAL250004926840	0	38	-1.0	-48.46	321.99	2.51	-45.95
CC1CC(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)CCO1	REAL250004926841	0	34	-1.0	-49.01	294.60	-3.30	-52.31
CC1CC(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)CCO1	REAL250004926842	0	34	-1.0	-49.03	294.60	-3.30	-52.33
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926843	0	39	-1.0	-53.08	316.61	2.74	-50.34
CC1CC(S(=O)(=O)[N-]C(=O)CCOC2CC2)CCO1	REAL250004926844	0	39	-1.0	-47.35	328.01	0.95	-46.40
CC1CC(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)CCO1	REAL250004926845	0	38	-1.0	-56.96	312.13	2.00	-54.96
CCSC(C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926846	0	38	-1.0	-51.87	318.34	1.73	-50.14
CC(CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1)C(F)F	REAL250004926847	0	37	-1.0	-47.89	304.90	1.40	-46.49
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926848	0	35	-1.0	-51.31	294.15	1.56	-49.75
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926849	0	40	-1.0	-48.27	320.18	1.90	-46.37
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926850	0	35	-1.0	-47.25	306.60	1.70	-45.55
CCC(CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1)OC	REAL250004926851	0	41	-1.0	-50.60	323.97	1.03	-49.57
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926852	0	41	-1.0	-51.73	327.50	2.66	-49.07
CC1CC(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)CCO1	REAL250004926853	0	37	-1.0	-53.89	306.65	0.02	-53.87
CC1CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)CCO1	REAL250004926854	0	39	-1.0	-50.15	316.11	2.57	-47.58
CC1CC(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)CCO1	REAL250004926855	0	37	-1.0	-49.98	312.76	1.28	-48.70
CC1CC(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)CCO1	REAL250004926856	0	36	-1.0	-48.45	311.76	1.13	-47.32
CC1CC(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)CCO1	REAL250004926857	0	38	-1.0	-42.67	312.73	1.23	-41.44
CC1CC(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)CCO1	REAL250004926858	0	38	-1.0	-51.07	315.11	2.07	-49.00
CCSCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926859	0	35	-1.0	-50.62	299.79	1.17	-49.45
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)O1	REAL250004926860	0	39	-1.0	-54.88	319.47	1.40	-53.48
CC1CC(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)CCO1	REAL250004926861	0	39	-1.0	-50.89	315.81	2.78	-48.11
CCC=CC=CC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926862	0	39	-1.0	-51.85	325.12	2.66	-49.19
CC1CC(S(=O)(=O)[N-]C(=O)CC2CC=CC2)CCO1	REAL250004926863	0	39	-1.0	-50.18	318.16	2.65	-47.53
CC1CC(S(=O)(=O)[N-]C(=O)CCCCCF)CCO1	REAL250004926864	0	40	-1.0	-50.28	326.36	2.31	-47.97
CC1CC(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)CCO1	REAL250004926865	0	35	-1.0	-49.44	301.22	-0.34	-49.78
CC1CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)CCO1	REAL250004926866	0	36	-1.0	-54.43	300.80	1.93	-52.50
CC1CC(S(=O)(=O)[N-]C(=O)C2=CCCOC2)CCO1	REAL250004926867	0	37	-1.0	-51.61	306.81	0.33	-51.28
C=CC1(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)CCC1	REAL250004926868	0	39	-1.0	-51.18	318.64	2.33	-48.85
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CCOC(C)C3)C[C@H]12	REAL250004926869	0	39	-1.0	-52.86	320.82	2.70	-50.16
CC1CC(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)CCO1	REAL250004926870	0	33	-1.0	-50.88	290.82	0.42	-50.46
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926871	0	35	-1.0	-52.32	295.06	0.10	-52.22
CC1CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)CCO1	REAL250004926872	0	39	-1.0	-51.23	308.51	2.37	-48.86
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)=C1	REAL250004926873	0	37	-1.0	-57.10	317.08	1.30	-55.80
CC1CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)CCO1	REAL250004926874	0	32	-1.0	-49.37	277.26	0.82	-48.55
CC1CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)CCO1	REAL250004926875	0	32	-1.0	-48.54	278.75	0.78	-47.76
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCOC(C)C3)C[C@@H]12	REAL250004926876	0	39	-1.0	-53.59	315.15	2.49	-51.10
CC1CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)CCO1	REAL250004926877	0	35	-1.0	-56.37	300.63	1.31	-55.06
CC1CC(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)CCO1	REAL250004926878	0	38	-1.0	-49.01	314.36	2.19	-46.82
CC1CC(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)CCO1	REAL250004926879	0	37	-1.0	-48.94	306.49	-0.10	-49.04
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)[C@H]1C	REAL250004926880	0	38	-1.0	-50.15	298.35	1.99	-48.16
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926881	0	39	-1.0	-50.15	305.81	-0.19	-50.34
CC1CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)CCO1	REAL250004926882	0	35	-1.0	-55.84	288.91	1.46	-54.38
CC1CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)CCO1	REAL250004926883	0	40	-1.0	-48.97	320.78	1.94	-47.03
CC1CC(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)CCO1	REAL250004926884	0	34	-1.0	-54.87	297.09	2.00	-52.87
C#CCOCC(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926885	0	34	-1.0	-54.09	295.63	0.60	-53.49
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC(C)C1	REAL250004926886	0	34	-1.0	-52.35	288.62	1.75	-50.60
CC1CC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)CCO1	REAL250004926887	0	33	-1.0	-48.64	280.17	-3.44	-52.08
CC1CC(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)CCO1	REAL250004926888	0	40	-1.0	-53.06	319.73	3.07	-49.99
CC1CC(S(=O)(=O)[N-]C(=O)C=CC2CCC2)CCO1	REAL250004926889	0	39	-1.0	-51.86	324.11	2.86	-49.00
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOC(C)C2)O1	REAL250004926890	0	34	-1.0	-50.99	298.87	-2.12	-53.11
CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Br	REAL250004926891	0	24	-1.0	-49.80	242.51	1.48	-48.32
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004926892	0	37	-1.0	-55.92	311.16	1.07	-54.85
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004926893	0	35	-1.0	-58.25	298.61	0.75	-57.50
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1CC1	REAL250004926894	0	35	-1.0	-55.63	288.59	1.42	-54.21
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004926895	0	38	-1.0	-59.51	316.19	2.84	-56.67
CC(C)CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926896	0	40	-1.0	-53.49	316.78	1.78	-51.71
CCCCCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926897	0	43	-1.0	-53.84	343.04	2.77	-51.07
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004926898	0	35	-1.0	-59.22	298.92	0.74	-58.48
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004926899	0	38	-1.0	-55.49	305.27	1.73	-53.76
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004926900	0	41	-1.0	-55.46	322.92	2.33	-53.13
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926901	0	43	-1.0	-52.22	331.74	2.24	-49.98
CCOCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926902	0	38	-1.0	-56.64	313.12	0.66	-55.98
CC(C)=CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926903	0	38	-1.0	-56.05	308.25	1.70	-54.35
CC(C)CCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926904	0	43	-1.0	-54.02	339.11	2.51	-51.51
CSC(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926905	0	38	-1.0	-56.14	320.16	1.46	-54.68
COCCCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926906	0	41	-1.0	-55.57	333.73	0.28	-55.29
CCOC(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926907	0	41	-1.0	-57.44	333.35	1.37	-56.07
CC1CC1C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926908	0	38	-1.0	-56.12	310.45	1.91	-54.21
CCC(CC)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926909	0	43	-1.0	-54.00	333.07	3.02	-50.98
CSCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926910	0	35	-1.0	-54.85	301.61	0.89	-53.96
CCC(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926911	0	40	-1.0	-54.69	317.22	1.74	-52.95
CSCCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926912	0	38	-1.0	-51.73	323.28	1.68	-50.05
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926913	0	40	-1.0	-55.03	318.98	1.65	-53.38
CC(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926914	0	37	-1.0	-54.04	299.09	1.11	-52.93
CCCCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926915	0	40	-1.0	-53.98	321.54	1.99	-51.99
CCCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926916	0	37	-1.0	-53.70	300.05	1.21	-52.49
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004926917	0	38	-1.0	-54.41	309.49	1.98	-52.43
COC(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926918	0	38	-1.0	-56.97	311.49	0.42	-56.55
COC(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926919	0	38	-1.0	-56.97	311.49	0.42	-56.55
CC(C)OCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926920	0	41	-1.0	-57.00	333.40	1.40	-55.60
CCCOCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926921	0	41	-1.0	-56.54	334.62	1.46	-55.08
CCC(OC)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926922	0	41	-1.0	-57.27	328.16	1.09	-56.18
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926923	0	43	-1.0	-56.02	333.20	2.14	-53.88
COC(C)CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926924	0	41	-1.0	-55.90	331.36	0.99	-54.91
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926925	0	41	-1.0	-57.53	329.56	2.64	-54.89
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004926926	0	34	-1.0	-58.96	293.44	-2.73	-61.69
COCC(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926927	0	41	-1.0	-52.10	331.93	0.20	-51.90
C=CCOCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926928	0	39	-1.0	-56.85	326.03	1.24	-55.61
C=CCCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926929	0	38	-1.0	-53.58	312.86	1.77	-51.81
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004926930	0	41	-1.0	-54.26	331.19	2.97	-51.29
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926931	0	43	-1.0	-54.02	333.12	2.27	-51.75
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926932	0	41	-1.0	-58.48	324.99	0.86	-57.62
CCCC(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926933	0	43	-1.0	-54.99	338.72	2.50	-52.49
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004926934	0	39	-1.0	-54.38	314.08	2.23	-52.15
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004926935	0	41	-1.0	-54.78	326.47	2.52	-52.26
CCC=CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926936	0	38	-1.0	-56.39	313.22	1.82	-54.57
CCC1(C(=O)[N-]S(=O)(=O)CC2OCCC2(C)C)CC1	REAL250004926937	0	41	-1.0	-56.80	332.85	2.43	-54.37
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004926938	0	37	-1.0	-56.41	306.31	0.31	-56.10
CC(C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C)C1CC1	REAL250004926939	0	41	-1.0	-54.25	329.05	2.57	-51.68
CCOCCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926940	0	41	-1.0	-51.74	334.08	0.48	-51.26
CC1(C(=O)[N-]S(=O)(=O)CC2OCCC2(C)C)CCC1	REAL250004926941	0	41	-1.0	-56.68	324.45	2.31	-54.37
C=CCCCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926942	0	41	-1.0	-53.87	334.37	2.55	-51.32
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004926943	0	39	-1.0	-58.24	316.61	2.35	-55.89
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004926944	0	39	-1.0	-57.90	317.73	2.43	-55.47
CC=C(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926945	0	38	-1.0	-57.58	308.98	1.82	-55.76
CC1CC(C(=O)[N-]S(=O)(=O)CC2OCCC2(C)C)C1	REAL250004926946	0	41	-1.0	-55.48	325.03	2.33	-53.15
CC1(C(=O)[N-]S(=O)(=O)CC2OCCC2(C)C)CC1	REAL250004926947	0	38	-1.0	-55.54	310.23	1.92	-53.62
CSC=CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926948	0	36	-1.0	-55.25	314.20	1.35	-53.90
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926949	0	41	-1.0	-55.55	325.26	2.53	-53.02
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926950	0	41	-1.0	-55.46	325.68	2.38	-53.08
CC1(C(=O)[N-]S(=O)(=O)CC2OCCC2(C)C)COC1	REAL250004926951	0	39	-1.0	-51.63	315.73	-0.41	-52.04
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004926952	0	36	-1.0	-50.82	306.10	0.86	-49.96
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926953	0	38	-1.0	-51.39	317.21	-1.87	-53.26
C#CCCCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926954	0	39	-1.0	-55.48	327.33	2.53	-52.95
CC1(CC(=O)[N-]S(=O)(=O)CC2OCCC2(C)C)CC1	REAL250004926955	0	41	-1.0	-53.95	329.48	2.47	-51.48
CCC(C)CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926956	0	43	-1.0	-53.73	335.00	2.44	-51.29
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926957	0	38	-1.0	-56.12	310.44	1.91	-54.21
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926958	0	40	-1.0	-54.58	325.82	1.78	-52.80
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926959	0	38	-1.0	-56.14	310.45	1.90	-54.24
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004926960	0	36	-1.0	-55.44	307.03	0.75	-54.69
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004926961	0	38	-1.0	-53.73	311.74	1.76	-51.97
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004926962	0	37	-1.0	-52.70	312.71	1.48	-51.22
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926963	0	41	-1.0	-57.89	329.95	2.51	-55.38
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926964	0	41	-1.0	-56.39	331.85	2.67	-53.72
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004926965	0	35	-1.0	-53.01	302.07	1.38	-51.63
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926966	0	41	-1.0	-55.86	329.56	2.47	-53.39
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926967	0	41	-1.0	-54.76	327.74	2.05	-52.71
CCC1CC1C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926968	0	41	-1.0	-55.41	326.37	2.61	-52.80
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004926969	0	38	-1.0	-57.55	320.91	1.74	-55.81
CC1CC1CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926970	0	41	-1.0	-54.73	330.87	2.65	-52.08
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004926971	0	39	-1.0	-56.60	321.52	2.70	-53.90
CC1(C(=O)[N-]S(=O)(=O)CC2OCCC2(C)C)CC1F	REAL250004926972	0	38	-1.0	-51.44	314.98	1.99	-49.45
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004926973	0	35	-1.0	-52.64	297.19	1.30	-51.34
COC1(C(=O)[N-]S(=O)(=O)CC2OCCC2(C)C)CC1	REAL250004926974	0	39	-1.0	-53.44	320.86	0.43	-53.01
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004926975	0	38	-1.0	-58.04	314.42	2.32	-55.72
CCCC=CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926976	0	41	-1.0	-56.09	334.72	2.60	-53.49
CC(CF)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926977	0	37	-1.0	-48.99	304.89	1.22	-47.77
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004926978	0	36	-1.0	-59.33	307.06	-0.15	-59.48
COCC=CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926979	0	39	-1.0	-57.37	325.49	0.10	-57.27
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004926980	0	39	-1.0	-57.65	323.50	1.45	-56.20
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004926981	0	36	-1.0	-65.17	307.66	0.14	-65.03
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004926982	0	38	-1.0	-58.79	312.54	1.78	-57.01
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004926983	0	38	-1.0	-55.95	318.31	2.10	-53.85
CC(C)(CF)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926984	0	40	-1.0	-49.63	323.98	1.73	-47.90
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004926985	0	36	-1.0	-50.03	310.05	1.66	-48.37
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004926986	0	36	-1.0	-63.04	305.62	1.65	-61.39
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926987	0	41	-1.0	-53.69	334.47	2.43	-51.26
CC(C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C)=C1CC1	REAL250004926988	0	39	-1.0	-58.15	323.45	2.79	-55.36
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004926989	0	38	-1.0	-52.28	311.90	1.82	-50.46
CCC(F)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926990	0	37	-1.0	-52.90	306.52	1.26	-51.64
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004926991	0	38	-1.0	-54.31	316.23	-2.73	-57.04
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004926992	0	35	-1.0	-59.54	295.27	1.29	-58.25
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004926993	0	39	-1.0	-56.88	323.64	2.83	-54.05
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926994	0	38	-1.0	-56.12	310.44	1.91	-54.21
CCSCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926995	0	38	-1.0	-55.25	323.08	1.77	-53.48
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004926996	0	38	-1.0	-56.98	311.50	0.42	-56.56
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004926997	0	35	-1.0	-53.27	302.19	1.37	-51.90
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004926998	0	35	-1.0	-53.02	302.07	1.38	-51.64
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC2OCCC2(C)C)[C@H]1C	REAL250004926999	0	41	-1.0	-55.10	321.79	2.55	-52.55
C#CCOCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004927000	0	37	-1.0	-58.70	318.91	1.20	-57.50
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004927001	0	37	-1.0	-57.20	311.52	2.51	-54.69
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004927002	0	36	-1.0	-53.17	303.10	-2.63	-55.80
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1=CC=CN=C1	REAL250004927003	0	31	-1.0	-60.61	293.38	0.65	-59.96
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1=CC=CO1	REAL250004927004	0	29	-1.0	-62.71	280.82	0.33	-62.38
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1CC1	REAL250004927005	0	29	-1.0	-60.03	271.27	0.82	-59.21
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1=CC=CC=C1	REAL250004927006	0	32	-1.0	-64.18	298.40	2.43	-61.75
CC(C)CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927007	0	34	-1.0	-58.00	298.99	1.35	-56.65
CCCCCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927008	0	37	-1.0	-58.46	325.26	2.35	-56.11
CC1=C(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)C=CO1	REAL250004927009	0	32	-1.0	-62.00	299.14	1.09	-60.91
O=C(CC1C=CCC1)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927010	0	36	-1.0	-60.38	316.13	2.53	-57.85
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1=COC=C1	REAL250004927011	0	29	-1.0	-64.34	281.14	0.33	-64.01
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1CCC1	REAL250004927012	0	32	-1.0	-59.95	287.50	1.32	-58.63
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1CCCC1	REAL250004927013	0	35	-1.0	-59.95	304.55	1.92	-58.03
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927014	0	37	-1.0	-56.60	313.96	1.82	-54.78
CCOCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927015	0	32	-1.0	-61.80	295.35	0.24	-61.56
CC(C)=CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927016	0	32	-1.0	-60.18	290.16	1.28	-58.90
CC(C)CCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927017	0	37	-1.0	-58.69	321.33	2.08	-56.61
CN1C=C(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)C=N1	REAL250004927018	0	32	-1.0	-62.20	302.81	0.13	-62.07
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1CC=CCC1	REAL250004927019	0	36	-1.0	-59.57	314.78	2.47	-57.10
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927020	0	33	-1.0	-65.31	302.48	2.28	-63.03
CSC(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927021	0	32	-1.0	-61.23	302.38	1.03	-60.20
COCCCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927022	0	35	-1.0	-60.47	315.94	-0.14	-60.61
CCOC(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927023	0	35	-1.0	-62.51	315.57	0.94	-61.57
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927024	0	33	-1.0	-68.68	303.75	0.88	-67.80
CC1CC1C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927025	0	32	-1.0	-60.64	292.66	1.49	-59.15
CCC(CC)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927026	0	37	-1.0	-58.62	315.30	2.60	-56.02
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)O1	REAL250004927027	0	32	-1.0	-63.28	302.74	1.15	-62.13
CC1=C(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)OC=C1	REAL250004927028	0	32	-1.0	-62.79	298.71	0.98	-61.81
CSCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927029	0	29	-1.0	-59.93	283.83	0.45	-59.48
CCC(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927030	0	34	-1.0	-59.37	299.44	1.32	-58.05
CSCCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927031	0	32	-1.0	-56.38	305.50	1.26	-55.12
CC(C)(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927032	0	34	-1.0	-59.60	301.20	1.23	-58.37
CC(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927033	0	31	-1.0	-58.70	281.32	0.68	-58.02
CCCCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927034	0	34	-1.0	-58.63	303.77	1.57	-57.06
CCCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927035	0	31	-1.0	-58.44	282.27	0.79	-57.65
O=C(CC1CC1)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927036	0	32	-1.0	-59.09	291.70	1.56	-57.53
CC(=CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1)C1CC1	REAL250004927037	0	36	-1.0	-60.22	318.37	2.73	-57.49
O=C(C=C1CCCC1)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927038	0	36	-1.0	-62.11	316.20	2.60	-59.51
COC(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927039	0	32	-1.0	-62.14	293.71	-0.00	-62.14
COC(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927040	0	32	-1.0	-62.14	293.71	-0.00	-62.14
CC(C)OCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927041	0	35	-1.0	-62.09	315.62	0.98	-61.11
CCCOCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927042	0	35	-1.0	-61.65	316.84	1.04	-60.61
CCC(OC)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927043	0	35	-1.0	-60.78	315.04	0.82	-59.96
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927044	0	32	-1.0	-59.54	297.33	0.59	-58.95
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927045	0	37	-1.0	-60.48	315.43	1.71	-58.77
COC(C)CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927046	0	35	-1.0	-60.38	313.58	0.57	-59.81
CCC=C(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927047	0	35	-1.0	-62.11	311.78	2.21	-59.90
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1=COC=N1	REAL250004927048	0	28	-1.0	-63.08	275.65	-3.15	-66.23
COCC(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927049	0	35	-1.0	-57.00	314.15	-0.22	-57.22
C=CCOCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927050	0	33	-1.0	-62.03	308.25	0.82	-61.21
C=CCCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927051	0	32	-1.0	-58.21	295.08	1.35	-56.86
O=C(CCC1CC1)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927052	0	35	-1.0	-58.77	313.88	2.36	-56.41
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927053	0	37	-1.0	-58.42	315.34	1.85	-56.57
COC(C)(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927054	0	35	-1.0	-63.65	307.22	0.43	-63.22
CCCC(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927055	0	37	-1.0	-59.53	320.94	2.08	-57.45
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1CC=CC1	REAL250004927056	0	33	-1.0	-59.44	296.31	1.80	-57.64
O=C(CC1CCC1)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927057	0	35	-1.0	-59.32	308.69	2.09	-57.23
CCC=CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927058	0	32	-1.0	-60.87	295.44	1.40	-59.47
CCC1(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)CC1	REAL250004927059	0	35	-1.0	-61.57	313.50	2.02	-59.55
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1=COCC1	REAL250004927060	0	31	-1.0	-61.09	288.52	-0.11	-61.20
CC(C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1)C1CC1	REAL250004927061	0	35	-1.0	-59.88	310.62	2.13	-57.75
CCOCCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927062	0	35	-1.0	-56.66	316.30	0.06	-56.60
CC1(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)CCC1	REAL250004927063	0	35	-1.0	-61.10	306.67	1.89	-59.21
C=CCCCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927064	0	35	-1.0	-58.58	316.58	2.13	-56.45
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1=CCCC1	REAL250004927065	0	33	-1.0	-62.69	298.81	1.94	-60.75
CN1C=CC(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)=C1	REAL250004927066	0	33	-1.0	-67.96	307.57	1.96	-66.00
O=C(C=C1CCC1)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927067	0	33	-1.0	-62.15	299.94	2.02	-60.13
CC=C(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927068	0	32	-1.0	-62.18	291.20	1.40	-60.78
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1CC12CCC2	REAL250004927069	0	36	-1.0	-61.09	318.60	2.74	-58.35
CC1CC(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)C1	REAL250004927070	0	35	-1.0	-60.15	308.50	1.96	-58.19
CC1(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)CC1	REAL250004927071	0	32	-1.0	-60.79	290.99	1.49	-59.30
CSC=CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927072	0	30	-1.0	-59.66	296.42	0.93	-58.73
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927073	0	35	-1.0	-59.69	307.89	1.96	-57.73
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927074	0	32	-1.0	-61.00	301.53	1.15	-59.85
CC1=C(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)CCC1	REAL250004927075	0	36	-1.0	-62.49	317.04	2.61	-59.88
CC1(C)CC1C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927076	0	35	-1.0	-59.71	307.89	1.97	-57.74
CC1(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)COC1	REAL250004927077	0	33	-1.0	-62.11	297.73	-0.87	-62.98
C#CCCCCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927078	0	36	-1.0	-58.41	331.05	2.87	-55.54
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1=CN=CN=C1	REAL250004927079	0	30	-1.0	-56.38	288.31	0.45	-55.93
CC#CCCCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927080	0	36	-1.0	-61.23	331.37	3.04	-58.19
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1C=CCCC1	REAL250004927081	0	36	-1.0	-59.91	314.41	2.48	-57.43
CC(=O)NCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927082	0	32	-1.0	-56.37	299.14	-2.29	-58.66
C#CCCCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927083	0	33	-1.0	-60.29	309.55	2.09	-58.20
CC1(CC(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)CC1	REAL250004927084	0	35	-1.0	-58.45	311.70	2.03	-56.42
CCC(C)CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927085	0	37	-1.0	-58.18	317.22	2.02	-56.16
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927086	0	32	-1.0	-60.61	292.67	1.49	-59.12
CC1=CC(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)=CO1	REAL250004927087	0	32	-1.0	-64.53	303.05	1.15	-63.38
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927088	0	32	-1.0	-66.39	299.84	-0.53	-66.92
CC(C)C(F)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927089	0	34	-1.0	-59.58	308.03	1.36	-58.22
O=C(CC1=COC=C1)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927090	0	32	-1.0	-60.22	301.52	0.98	-59.24
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927091	0	32	-1.0	-60.59	292.65	1.48	-59.11
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1=CC=NC=N1	REAL250004927092	0	30	-1.0	-59.75	289.24	0.34	-59.41
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1(F)CCC1	REAL250004927093	0	32	-1.0	-57.77	293.93	1.37	-56.40
O=C(CCC(F)F)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927094	0	31	-1.0	-58.01	294.93	1.06	-56.95
CC=C(CC)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927095	0	35	-1.0	-62.31	312.17	2.09	-60.22
O=C(COC(F)F)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927096	0	29	-1.0	-59.41	285.09	-0.37	-59.78
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927097	0	35	-1.0	-60.85	314.05	2.24	-58.61
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1CC1(F)F	REAL250004927098	0	29	-1.0	-57.82	284.29	0.96	-56.86
CCC(C)=CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927099	0	35	-1.0	-59.90	311.94	2.06	-57.84
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927100	0	35	-1.0	-59.37	309.96	1.62	-57.75
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)[C@H]1C[C@@H]1C1CC1	REAL250004927101	0	36	-1.0	-61.16	324.95	3.05	-58.11
CCC1CC1C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927102	0	35	-1.0	-59.73	308.60	2.20	-57.53
N#CCCCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927103	0	32	-1.0	-62.75	303.12	1.30	-61.45
N#CC1(CC(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)CC1	REAL250004927104	0	33	-1.0	-67.07	308.76	1.62	-65.45
CN1C=CC(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)=N1	REAL250004927105	0	32	-1.0	-69.15	302.26	0.09	-69.06
CC1CC1CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927106	0	35	-1.0	-59.33	313.09	2.23	-57.10
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927107	0	32	-1.0	-63.84	297.52	1.95	-61.89
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927108	0	36	-1.0	-58.76	324.66	2.31	-56.45
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1CC12CC2	REAL250004927109	0	33	-1.0	-60.97	303.73	2.28	-58.69
CC1(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)CC1F	REAL250004927110	0	32	-1.0	-56.39	297.20	1.56	-54.83
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1(F)CC1	REAL250004927111	0	29	-1.0	-57.51	277.95	0.87	-56.64
COC1(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)CC1	REAL250004927112	0	33	-1.0	-58.49	301.46	0.07	-58.42
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1(CF)CC1	REAL250004927113	0	32	-1.0	-56.96	295.71	1.58	-55.38
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1CC2CC2C1	REAL250004927114	0	36	-1.0	-59.68	313.18	2.58	-57.10
CCCC=CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927115	0	35	-1.0	-60.63	316.94	2.17	-58.46
CC1=COC=C1C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927116	0	32	-1.0	-64.00	300.00	0.99	-63.01
CC(CF)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927117	0	31	-1.0	-54.19	287.11	0.80	-53.39
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004927118	0	36	-1.0	-60.21	315.03	2.65	-57.56
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1CC2(CC2)C1	REAL250004927119	0	36	-1.0	-59.87	319.86	2.70	-57.17
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1=CC=CN=N1	REAL250004927120	0	30	-1.0	-63.15	289.28	-0.58	-63.73
COCC=CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927121	0	33	-1.0	-62.09	307.71	-0.32	-62.41
CC1=COC(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)=C1	REAL250004927122	0	32	-1.0	-63.03	302.72	1.03	-62.00
CC1=C(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)NC=N1	REAL250004927123	0	32	-1.0	-61.60	297.53	0.34	-61.26
O=C(COC1CC1)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927124	0	33	-1.0	-62.85	305.71	1.03	-61.82
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1(C2CC2)CC1	REAL250004927125	0	36	-1.0	-60.52	315.45	2.95	-57.57
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1=NC=CC=N1	REAL250004927126	0	30	-1.0	-69.56	289.87	-0.27	-69.83
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)[C@]12C[C@H]1CCC2	REAL250004927127	0	36	-1.0	-62.71	316.57	2.62	-60.09
CC1(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)C=CCC1	REAL250004927128	0	36	-1.0	-60.52	316.16	2.33	-58.19
CC1(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)CC=CC1	REAL250004927129	0	36	-1.0	-59.81	315.80	2.34	-57.47
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1CCC1F	REAL250004927130	0	32	-1.0	-59.46	294.12	1.41	-58.05
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)[C@@H]1C[C@H]1CF	REAL250004927131	0	32	-1.0	-61.36	299.25	1.62	-59.74
CC(C)(CF)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927132	0	34	-1.0	-54.70	306.20	1.31	-53.39
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927133	0	30	-1.0	-54.91	292.27	1.23	-53.68
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CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004927142	0	36	-1.0	-62.55	322.13	2.94	-59.61
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CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927215	0	31	-1.0	-47.60	297.71	-0.30	-47.90
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CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)OC=C1	REAL250004927218	0	28	-1.0	-54.06	276.41	2.13	-51.93
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)N1C	REAL250004927219	0	32	-1.0	-55.32	299.49	3.91	-51.41
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CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927222	0	31	-1.0	-57.43	295.45	1.21	-56.22
CC(C)SCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927223	0	31	-1.0	-50.61	301.27	3.13	-47.48
CSCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927224	0	25	-1.0	-50.12	261.53	1.61	-48.51
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927225	0	30	-1.0	-49.60	277.14	2.48	-47.12
CSCCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927226	0	28	-1.0	-46.73	283.20	2.42	-44.31
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927227	0	30	-1.0	-49.94	278.90	2.39	-47.55
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927228	0	30	-1.0	-48.98	281.47	2.73	-46.25
O=C(CC1CC1)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927229	0	28	-1.0	-49.64	269.40	2.72	-46.92
CCCSCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927230	0	31	-1.0	-50.03	304.50	3.30	-46.73
CC(=CC(=O)[N-]S(=O)(=O)CC1=CC=CS1)C1CC1	REAL250004927231	0	32	-1.0	-51.27	295.39	3.88	-47.39
O=C(C=C1CCCC1)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927232	0	32	-1.0	-52.92	293.90	3.76	-49.16
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927233	0	28	-1.0	-52.12	271.41	1.16	-50.96
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)=C1	REAL250004927234	0	31	-1.0	-49.77	296.99	2.31	-47.46
CCOC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927235	0	34	-1.0	-51.49	314.60	2.92	-48.57
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927236	0	34	-1.0	-50.56	311.13	3.98	-46.58
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927237	0	27	-1.0	-64.57	280.00	-1.72	-66.29
COC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927238	0	28	-1.0	-52.12	271.41	1.16	-50.96
CC(CC(=O)[N-]S(=O)(=O)CC1=CC=CS1)C1CC1	REAL250004927239	0	34	-1.0	-48.71	306.36	3.96	-44.75
CC(C)OCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927240	0	31	-1.0	-52.04	293.32	2.14	-49.90
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CCCOCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927243	0	31	-1.0	-51.63	294.54	2.20	-49.43
COCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927244	0	34	-1.0	-48.41	315.14	1.80	-46.61
CCC(OC)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927245	0	31	-1.0	-50.77	292.74	1.97	-48.80
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927246	0	28	-1.0	-49.06	275.03	1.74	-47.32
CN1C=C(CC(=O)[N-]S(=O)(=O)CC2=CC=CS2)C=N1	REAL250004927247	0	31	-1.0	-52.30	301.30	1.96	-50.34
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927248	0	33	-1.0	-50.71	293.12	2.87	-47.84
COC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004927249	0	31	-1.0	-50.82	291.28	1.72	-49.10
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CC(C)OCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927898	0	34	-1.0	-49.07	312.42	0.65	-48.42
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CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927900	0	34	-1.0	-49.21	307.18	0.34	-48.87
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927901	0	36	-1.0	-47.87	312.23	1.25	-46.62
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CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927909	0	36	-1.0	-46.33	312.14	1.43	-44.90
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927910	0	34	-1.0	-50.18	304.02	0.10	-50.08
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927911	0	36	-1.0	-47.00	317.74	1.63	-45.37
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CCC1(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)CC1	REAL250004927915	0	34	-1.0	-49.19	310.63	1.55	-47.64
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CC(C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1)C1CC1	REAL250004927917	0	34	-1.0	-46.49	308.07	1.70	-44.79
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CC1(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)CCC1	REAL250004927919	0	34	-1.0	-48.48	302.83	1.40	-47.08
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O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927922	0	32	-1.0	-49.77	296.75	1.57	-48.20
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927923	0	31	-1.0	-49.38	288.01	0.94	-48.44
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)C1	REAL250004927924	0	34	-1.0	-47.50	304.04	1.45	-46.05
CC1(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)CC1	REAL250004927925	0	31	-1.0	-48.28	287.79	1.03	-47.25
CSC=CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927926	0	29	-1.0	-47.28	293.23	0.48	-46.80
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927927	0	34	-1.0	-47.59	304.69	1.57	-46.02
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927928	0	34	-1.0	-47.60	304.70	1.57	-46.03
CC1(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)COC1	REAL250004927929	0	32	-1.0	-44.35	294.72	-1.31	-45.66
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)C1=CN=CN=C1	REAL250004927930	0	29	-1.0	-43.28	285.11	-0.02	-43.30
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927931	0	31	-1.0	-44.83	296.23	-2.74	-47.57
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927932	0	32	-1.0	-47.75	306.35	1.64	-46.11
CC1(CC(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)CC1	REAL250004927933	0	34	-1.0	-46.39	308.77	1.58	-44.81
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927934	0	36	-1.0	-46.00	314.03	1.61	-44.39
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927935	0	31	-1.0	-48.13	289.47	1.03	-47.10
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927936	0	33	-1.0	-46.43	304.84	0.87	-45.56
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927937	0	31	-1.0	-48.17	289.47	1.03	-47.14
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O=C(CCC(F)F)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927940	0	30	-1.0	-45.65	291.73	0.61	-45.04
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927941	0	34	-1.0	-49.65	308.98	1.63	-48.02
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927942	0	34	-1.0	-48.23	310.87	1.79	-46.44
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CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927944	0	34	-1.0	-47.89	308.74	1.64	-46.25
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927945	0	34	-1.0	-46.81	306.76	1.16	-45.65
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927946	0	34	-1.0	-47.65	305.40	1.80	-45.85
N#CCCCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927947	0	31	-1.0	-50.00	299.92	0.85	-49.15
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927948	0	34	-1.0	-46.81	307.84	1.74	-45.07
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)C1CC12CC2	REAL250004927949	0	32	-1.0	-48.62	300.54	1.82	-46.80
CC1(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)CC1F	REAL250004927950	0	31	-1.0	-52.20	292.48	1.13	-51.07
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)C1(F)CC1	REAL250004927951	0	28	-1.0	-46.05	274.75	0.41	-45.64
COC1(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)CC1	REAL250004927952	0	32	-1.0	-47.88	300.28	-0.75	-48.63
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)C1(CF)CC1	REAL250004927953	0	31	-1.0	-44.22	292.51	1.11	-43.11
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927954	0	34	-1.0	-48.12	313.75	1.71	-46.41
CC(CF)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927955	0	30	-1.0	-42.05	283.92	0.35	-41.70
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)C1=CC=CN=N1	REAL250004927956	0	29	-1.0	-52.07	286.08	-1.02	-53.09
COCC=CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927957	0	32	-1.0	-49.31	304.51	-0.79	-50.10
O=C(COC1CC1)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927958	0	32	-1.0	-49.60	302.52	0.70	-48.90
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)C1=NC=CC=N1	REAL250004927959	0	29	-1.0	-56.77	286.68	-0.74	-57.51
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)C1CCC1F	REAL250004927960	0	31	-1.0	-47.05	290.93	0.95	-46.10
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)[C@@H]1C[C@H]1CF	REAL250004927961	0	31	-1.0	-48.46	296.06	1.16	-47.30
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927962	0	33	-1.0	-42.38	303.00	0.85	-41.53
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927963	0	29	-1.0	-43.21	289.08	0.78	-42.43
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927964	0	29	-1.0	-54.80	285.07	0.65	-54.15
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927965	0	34	-1.0	-45.91	313.53	1.57	-44.34
CC(C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1)=C1CC1	REAL250004927966	0	32	-1.0	-49.96	302.48	1.89	-48.07
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)C1CC(F)C1	REAL250004927967	0	31	-1.0	-44.03	290.37	0.94	-43.09
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927968	0	30	-1.0	-45.03	285.54	0.38	-44.65
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927969	0	31	-1.0	-47.48	295.25	-3.60	-51.08
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)C1CC1F	REAL250004927970	0	28	-1.0	-51.63	274.30	0.41	-51.22
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927971	0	32	-1.0	-48.57	303.13	1.75	-46.82
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927972	0	31	-1.0	-48.13	289.47	1.03	-47.10
CCSCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927973	0	31	-1.0	-47.50	302.10	0.90	-46.60
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927974	0	31	-1.0	-48.88	290.52	-0.35	-49.23
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)[C@@H]1CC1(F)F	REAL250004927975	0	28	-1.0	-46.58	279.58	0.55	-46.03
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)[C@H]1CC1(F)F	REAL250004927976	0	28	-1.0	-46.65	279.58	0.55	-46.10
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)[C@H]1C	REAL250004927977	0	34	-1.0	-48.93	308.97	1.67	-47.26
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927978	0	30	-1.0	-50.71	297.93	0.45	-50.26
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004927979	0	30	-1.0	-49.45	290.95	1.52	-47.93
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)[C@H]1CC(=O)N1	REAL250004927980	0	29	-1.0	-45.78	282.52	-3.71	-49.49
CC(=O)[N-]S(=O)(=O)C1=C(Br)C=NS1	REAL250004927981	0	17	-1.0	-40.04	208.52	-1.54	-41.58
CCC(=O)[N-]S(=O)(=O)C1=C(Br)C=NS1	REAL250004927982	0	20	-1.0	-40.29	228.83	-0.72	-41.01
O=C([N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C1=CC=CO1	REAL250004927983	0	37	-1.0	-53.49	304.98	1.63	-51.86
O=C([N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C1CC1	REAL250004927984	0	37	-1.0	-50.34	295.45	2.13	-48.21
CC(C)CC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004927985	0	42	-1.0	-48.91	323.53	2.70	-46.21
O=C([N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C1=COC=C1	REAL250004927986	0	37	-1.0	-53.76	305.69	1.62	-52.14
O=C([N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C1CCC1	REAL250004927987	0	40	-1.0	-50.39	311.62	2.64	-47.75
CCOCC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004927988	0	40	-1.0	-51.45	319.88	1.68	-49.77
CC(C)=CC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004927989	0	40	-1.0	-51.53	314.64	2.64	-48.89
CC1CC1C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004927990	0	40	-1.0	-51.28	317.26	2.79	-48.49
CSCC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004927991	0	37	-1.0	-49.95	308.37	1.76	-48.19
CCC(C)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004927992	0	42	-1.0	-49.86	323.98	2.63	-47.23
CC(C)(C)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004927993	0	42	-1.0	-50.21	325.74	2.53	-47.68
CC(C)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004927994	0	39	-1.0	-49.25	305.86	2.00	-47.25
CCCCC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004927995	0	42	-1.0	-49.15	328.31	2.88	-46.27
CCCC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004927996	0	39	-1.0	-48.90	306.81	2.10	-46.80
O=C(CC1CC1)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004927997	0	40	-1.0	-49.58	316.30	2.86	-46.72
COC(C)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004927998	0	40	-1.0	-51.71	318.25	1.42	-50.29
COC(C)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004927999	0	40	-1.0	-51.71	318.25	1.42	-50.29
O=C([N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C1=COC=N1	REAL250004928000	0	36	-1.0	-54.67	300.25	-1.87	-56.54
C=CCCC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004928001	0	40	-1.0	-48.80	319.62	2.66	-46.14
O=C([N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C1CC=CC1	REAL250004928002	0	41	-1.0	-49.38	320.21	3.16	-46.22
CCC=CC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004928003	0	40	-1.0	-51.51	319.99	2.71	-48.80
O=C([N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C1=CCCC1	REAL250004928004	0	41	-1.0	-53.28	323.35	3.22	-50.06
O=C(C=C1CCC1)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004928005	0	41	-1.0	-53.01	324.09	3.34	-49.67
CC=C(C)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004928006	0	40	-1.0	-52.57	315.74	2.71	-49.86
CC1(C(=O)[N-]S(=O)(=O)N2C[C@@H]3CCCC[C@@H]3C2)CC1	REAL250004928007	0	40	-1.0	-51.00	315.14	2.80	-48.20
C#CCCCC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004928008	0	41	-1.0	-50.64	334.09	3.40	-47.24
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004928009	0	40	-1.0	-51.07	317.02	2.80	-48.27
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004928010	0	40	-1.0	-51.25	316.97	2.78	-48.47
CCC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004928011	0	36	-1.0	-48.55	285.31	1.33	-47.22
N#CCCCC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004928012	0	40	-1.0	-52.82	327.66	2.62	-50.20
O=C([N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C1CC12CC2	REAL250004928013	0	41	-1.0	-51.85	328.28	3.58	-48.27
O=C([N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C1(F)CC1	REAL250004928014	0	37	-1.0	-48.74	302.61	2.12	-46.62
CC(CF)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004928015	0	39	-1.0	-44.44	311.84	2.11	-42.33
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004928016	0	38	-1.0	-45.63	316.76	2.54	-43.09
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004928017	0	38	-1.0	-57.47	312.38	2.43	-55.04
CC(C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)=C1CC1	REAL250004928018	0	41	-1.0	-52.82	329.81	3.67	-49.15
CCC(F)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004928019	0	39	-1.0	-47.71	313.28	2.14	-45.57
O=C([N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C1CC1F	REAL250004928020	0	37	-1.0	-54.70	302.07	2.18	-52.52
O=C(C=CC1CC1)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004928021	0	41	-1.0	-51.55	330.49	3.52	-48.03
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004928022	0	40	-1.0	-51.07	317.02	2.80	-48.27
CO[C@H](C)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004928023	0	40	-1.0	-51.73	318.31	1.41	-50.32
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004928024	0	39	-1.0	-52.23	318.28	3.30	-48.93
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CCOCC2)O1	REAL250004928025	0	39	-1.0	-55.70	318.41	0.58	-55.12
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC=CN=C2)O1	REAL250004928026	0	34	-1.0	-56.35	297.80	1.07	-55.28
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC=CO2)O1	REAL250004928027	0	32	-1.0	-58.71	285.24	0.75	-57.96
CC1CCC(CS(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)O1	REAL250004928028	0	36	-1.0	-58.63	317.77	2.13	-56.50
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2)O1	REAL250004928029	0	35	-1.0	-59.94	302.83	2.85	-57.09
CC(C)CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928030	0	37	-1.0	-53.26	303.70	1.62	-51.64
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CCCCC2)O1	REAL250004928031	0	41	-1.0	-56.00	327.37	2.99	-53.01
CCCCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928032	0	40	-1.0	-53.72	329.98	2.61	-51.11
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CSC=C2)O1	REAL250004928033	0	32	-1.0	-58.09	294.28	1.56	-56.53
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)C=CO1	REAL250004928034	0	35	-1.0	-57.98	305.17	1.54	-56.44
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2C=CCC2)O1	REAL250004928035	0	39	-1.0	-56.58	320.56	2.95	-53.63
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=COC=C2)O1	REAL250004928036	0	32	-1.0	-59.58	285.56	0.75	-58.83
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CCC2)O1	REAL250004928037	0	35	-1.0	-55.79	291.90	1.74	-54.05
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CCCC2)O1	REAL250004928038	0	38	-1.0	-55.92	308.25	2.32	-53.60
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928039	0	38	-1.0	-58.61	318.88	3.47	-55.14
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC=CS2)O1	REAL250004928040	0	32	-1.0	-57.78	294.01	1.77	-56.01
CC1CCC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C)O1	REAL250004928041	0	40	-1.0	-51.98	318.68	2.08	-49.90
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)=N1	REAL250004928042	0	37	-1.0	-62.94	320.27	1.56	-61.38
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)=C1	REAL250004928043	0	38	-1.0	-60.74	324.22	3.51	-57.23
CCOCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928044	0	35	-1.0	-56.48	300.06	0.51	-55.97
CC(C)=CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928045	0	35	-1.0	-55.77	295.17	1.55	-54.22
CC(C)CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928046	0	40	-1.0	-53.87	326.04	2.35	-51.52
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)O1	REAL250004928047	0	35	-1.0	-58.05	307.23	0.54	-57.51
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC=CCC2)O1	REAL250004928048	0	39	-1.0	-55.41	319.25	2.88	-52.53
CC1CCC(CS(=O)(=O)[N-]C(=O)CSCC#N)O1	REAL250004928049	0	33	-1.0	-56.79	309.36	1.35	-55.44
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC=CN2C)O1	REAL250004928050	0	36	-1.0	-60.50	306.89	2.70	-57.80
COC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928051	0	36	-1.0	-49.84	314.98	-2.62	-52.46
CSC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928052	0	35	-1.0	-55.86	306.99	1.30	-54.56
CCSCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928053	0	38	-1.0	-51.59	331.68	2.41	-49.18
CC1CCC(CS(=O)(=O)[N-]C(=O)C2COCCO2)O1	REAL250004928054	0	37	-1.0	-56.18	310.30	-0.28	-56.46
CC1CCC(CS(=O)(=O)[N-]C(=O)CCC(C)(F)F)O1	REAL250004928055	0	37	-1.0	-51.70	319.60	1.97	-49.73
COCCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928056	0	38	-1.0	-55.45	320.65	0.12	-55.33
CCOC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928057	0	38	-1.0	-57.28	320.04	1.25	-56.03
CCOCCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928058	0	41	-1.0	-55.36	342.51	1.09	-54.27
CC(C)OCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928059	0	41	-1.0	-52.05	341.28	1.07	-50.98
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928060	0	36	-1.0	-64.54	308.18	1.30	-63.24
CC1CCC(CS(=O)(=O)[N-]C(=O)COCC2CC2)O1	REAL250004928061	0	39	-1.0	-57.69	331.43	2.25	-55.44
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)C=C1	REAL250004928062	0	38	-1.0	-60.15	324.22	3.52	-56.63
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2CCCC2)O1	REAL250004928063	0	41	-1.0	-55.24	328.39	3.04	-52.20
CC1CC1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928064	0	35	-1.0	-56.47	297.09	1.91	-54.56
CCC(CC)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928065	0	40	-1.0	-53.97	320.28	2.82	-51.15
CCCCCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928066	0	43	-1.0	-53.48	351.47	3.39	-50.09
CC(=O)NCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928067	0	38	-1.0	-61.23	326.27	-1.39	-62.62
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2CCCO2)O1	REAL250004928068	0	39	-1.0	-60.02	321.58	1.29	-58.73
CCOC1CC1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928069	0	39	-1.0	-53.65	331.56	0.97	-52.68
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928070	0	36	-1.0	-50.35	309.20	1.44	-48.91
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928071	0	38	-1.0	-51.93	324.70	-1.19	-53.12
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)O1	REAL250004928072	0	35	-1.0	-59.51	307.16	1.58	-57.93
C=CCSCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928073	0	36	-1.0	-54.96	322.82	2.17	-52.79
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)OC=C1	REAL250004928074	0	35	-1.0	-58.97	303.13	1.39	-57.58
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928075	0	38	-1.0	-61.52	323.34	0.37	-61.15
CC(C)SCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928076	0	38	-1.0	-55.39	328.28	2.24	-53.15
CSCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928077	0	32	-1.0	-54.62	288.54	0.72	-53.90
CCC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928078	0	37	-1.0	-54.49	304.15	1.59	-52.90
CSCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928079	0	35	-1.0	-51.51	310.21	1.53	-49.98
CC1CCC(CS(=O)(=O)[N-]C(=O)C(C)(C)C)O1	REAL250004928080	0	37	-1.0	-54.72	305.91	1.49	-53.23
CCCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928081	0	37	-1.0	-53.77	308.48	1.83	-51.94
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2CC2)O1	REAL250004928082	0	35	-1.0	-54.71	296.12	1.98	-52.73
CCCSCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928083	0	38	-1.0	-54.78	331.51	2.41	-52.37
CC(=CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1)C1CC1	REAL250004928084	0	39	-1.0	-55.93	323.08	2.99	-52.94
CC1CCC(CS(=O)(=O)[N-]C(=O)C=C2CCCC2)O1	REAL250004928085	0	39	-1.0	-57.90	319.90	3.02	-54.88
COC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928086	0	35	-1.0	-56.78	298.19	0.30	-56.48
CCOC(CC)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928087	0	41	-1.0	-57.69	336.76	1.87	-55.82
CCCC(C)=CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928088	0	41	-1.0	-55.59	338.00	3.09	-52.50
CC1CCC(CS(=O)(=O)[N-]C(=O)CS(C)(=O)=O)O1	REAL250004928089	0	34	-1.0	-69.24	307.01	-2.61	-71.85
COC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928090	0	35	-1.0	-56.78	298.19	0.30	-56.48
CC(CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1)C1CC1	REAL250004928091	0	41	-1.0	-54.09	333.08	3.23	-50.86
CC(C)OCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928092	0	38	-1.0	-56.84	320.33	1.24	-55.60
C=CCCOCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928093	0	39	-1.0	-56.05	334.37	1.87	-54.18
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CNC(=O)C2)O1	REAL250004928094	0	36	-1.0	-51.00	305.76	-1.98	-52.98
CCCOCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928095	0	38	-1.0	-56.42	321.55	1.31	-55.11
COCCCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928096	0	41	-1.0	-53.06	342.15	0.90	-52.16
CCC(OC)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928097	0	38	-1.0	-55.72	319.57	1.09	-54.63
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC=NN2C)O1	REAL250004928098	0	35	-1.0	-54.21	301.76	1.00	-53.21
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928099	0	40	-1.0	-55.67	320.14	1.98	-53.69
COC(C)CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928100	0	38	-1.0	-55.66	318.29	0.83	-54.83
CCCC(C)CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928101	0	43	-1.0	-53.31	343.43	3.04	-50.27
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CCCOC2)O1	REAL250004928102	0	39	-1.0	-53.43	318.37	0.61	-52.82
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CSC=N2)O1	REAL250004928103	0	31	-1.0	-61.17	288.53	-0.33	-61.50
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928104	0	38	-1.0	-57.37	315.88	2.41	-54.96
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)N=CO1	REAL250004928105	0	34	-1.0	-59.30	299.65	-1.91	-61.21
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)CCCC2)O1	REAL250004928106	0	41	-1.0	-57.03	327.13	2.90	-54.13
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=COC=N2)O1	REAL250004928107	0	31	-1.0	-59.35	280.08	-2.73	-62.08
COCC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928108	0	38	-1.0	-51.97	318.86	0.05	-51.92
C=CCOCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928109	0	36	-1.0	-56.78	312.96	1.08	-55.70
CCCCOCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928110	0	41	-1.0	-56.25	343.05	2.09	-54.16
CSCC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928111	0	38	-1.0	-52.04	328.62	2.08	-49.96
C=CCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928112	0	35	-1.0	-53.36	299.79	1.61	-51.75
CC1CCC(CS(=O)(=O)[N-]C(=O)CCC2CC2)O1	REAL250004928113	0	38	-1.0	-54.42	318.30	2.78	-51.64
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928114	0	40	-1.0	-53.72	320.05	2.11	-51.61
CC(C(=O)[N-]S(=O)(=O)CC1CCC(C)O1)C(C)(C)C	REAL250004928115	0	43	-1.0	-52.81	331.95	2.43	-50.38
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928116	0	38	-1.0	-58.29	311.93	0.70	-57.59
CCCC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928117	0	40	-1.0	-54.77	325.65	2.34	-52.43
CC1CCC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)C)O1	REAL250004928118	0	43	-1.0	-54.16	342.21	2.74	-51.42
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC=CC2)O1	REAL250004928119	0	36	-1.0	-55.28	300.73	2.22	-53.06
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2CCOC2)O1	REAL250004928120	0	39	-1.0	-54.43	319.55	0.48	-53.95
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2CCC2)O1	REAL250004928121	0	38	-1.0	-55.17	313.09	2.51	-52.66
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928122	0	43	-1.0	-52.19	332.90	2.57	-49.62
CCC=CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928123	0	35	-1.0	-56.17	300.15	1.66	-54.51
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928124	0	37	-1.0	-55.52	314.02	1.70	-53.82
CCC1(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)CC1	REAL250004928125	0	38	-1.0	-57.59	317.97	2.43	-55.16
CC1CCC(CS(=O)(=O)[N-]C(=O)CCC2CCC2)O1	REAL250004928126	0	41	-1.0	-54.72	334.91	3.30	-51.42
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=COCC2)O1	REAL250004928127	0	34	-1.0	-56.79	292.94	0.32	-56.47
CC(C(=O)[N-]S(=O)(=O)CC1CCC(C)O1)C1CC1	REAL250004928128	0	38	-1.0	-54.56	315.68	2.58	-51.98
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928129	0	37	-1.0	-61.48	314.70	1.57	-59.91
CCC1(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)CCC1	REAL250004928130	0	41	-1.0	-58.01	328.31	2.77	-55.24
CCOCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928131	0	38	-1.0	-51.65	321.01	0.32	-51.33
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)CCC2)O1	REAL250004928132	0	38	-1.0	-57.02	311.09	2.30	-54.72
C=CCCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928133	0	38	-1.0	-53.68	321.29	2.40	-51.28
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)O1	REAL250004928134	0	35	-1.0	-49.98	305.15	1.90	-48.08
CCCC1(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)CC1	REAL250004928135	0	41	-1.0	-58.22	339.52	3.19	-55.03
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CCCC2)O1	REAL250004928136	0	36	-1.0	-58.63	303.23	2.36	-56.27
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)O1	REAL250004928137	0	36	-1.0	-63.84	312.29	2.21	-61.63
CC1CCC(CS(=O)(=O)[N-]C(=O)C=C2CCC2)O1	REAL250004928138	0	36	-1.0	-58.27	304.36	2.44	-55.83
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)CCCO2)O1	REAL250004928139	0	39	-1.0	-57.47	320.20	0.45	-57.02
CCC1(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)COC1	REAL250004928140	0	39	-1.0	-56.26	319.48	0.35	-55.91
COCC(C)CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928141	0	41	-1.0	-54.58	336.65	0.73	-53.85
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)O1	REAL250004928142	0	37	-1.0	-55.42	320.03	1.65	-53.77
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928143	0	37	-1.0	-55.95	314.11	1.66	-54.29
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928144	0	41	-1.0	-56.11	329.38	3.03	-53.08
CC=C(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928145	0	35	-1.0	-57.38	295.91	1.66	-55.72
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC23CCC3)O1	REAL250004928146	0	39	-1.0	-57.21	323.03	3.16	-54.05
CCC(CC)CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928147	0	43	-1.0	-54.17	336.07	2.80	-51.37
CCC(=CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1)CC	REAL250004928148	0	41	-1.0	-55.16	335.25	3.02	-52.14
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)=C1	REAL250004928149	0	37	-1.0	-56.86	319.25	1.72	-55.14
CC(C)C1(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)CC1	REAL250004928150	0	41	-1.0	-57.87	330.16	2.99	-54.88
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CCSC2)O1	REAL250004928151	0	36	-1.0	-50.89	309.97	2.03	-48.86
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)C1	REAL250004928152	0	38	-1.0	-55.76	311.65	2.33	-53.43
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)CC2)O1	REAL250004928153	0	35	-1.0	-56.15	295.43	1.90	-54.25
CSC=CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928154	0	33	-1.0	-55.09	301.13	1.20	-53.89
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)O1	REAL250004928155	0	38	-1.0	-56.01	312.36	2.42	-53.59
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)N=C1	REAL250004928156	0	37	-1.0	-62.28	320.11	1.60	-60.68
COCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928157	0	41	-1.0	-52.61	337.51	0.69	-51.92
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2=CC=CO2)O1	REAL250004928158	0	35	-1.0	-56.48	305.95	1.57	-54.91
CSC(C)CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928159	0	38	-1.0	-55.88	326.04	2.06	-53.82
CCC(SC)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928160	0	38	-1.0	-56.59	326.82	1.96	-54.63
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CCCCO2)O1	REAL250004928161	0	39	-1.0	-59.12	319.43	1.72	-57.40
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)CCC1	REAL250004928162	0	39	-1.0	-57.96	319.49	2.98	-54.98
CCC(C)OCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928163	0	41	-1.0	-57.23	341.10	2.05	-55.18
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC2(C)C)O1	REAL250004928164	0	38	-1.0	-55.74	312.31	2.39	-53.35
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)COC2)O1	REAL250004928165	0	36	-1.0	-52.11	302.36	-0.41	-52.52
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CCCC2C)O1	REAL250004928166	0	41	-1.0	-56.34	324.26	2.81	-53.53
CC1CCC(CS(=O)(=O)[N-]C(=O)COC(C)(C)C)O1	REAL250004928167	0	41	-1.0	-57.45	334.36	1.64	-55.81
C#CCCCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928168	0	39	-1.0	-53.47	335.76	3.13	-50.34
COCC1(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)CC1	REAL250004928169	0	39	-1.0	-59.59	326.26	1.66	-57.93
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)OC=N1	REAL250004928170	0	34	-1.0	-55.58	297.92	-1.97	-57.55
C#CCOCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928171	0	37	-1.0	-52.38	326.79	0.87	-51.51
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)C1	REAL250004928172	0	41	-1.0	-56.10	329.80	2.94	-53.16
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CN=CN=C2)O1	REAL250004928173	0	33	-1.0	-51.26	292.73	0.87	-50.39
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928174	0	43	-1.0	-56.58	336.07	2.46	-54.12
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CCOCC2)O1	REAL250004928175	0	37	-1.0	-57.41	309.88	0.63	-56.78
CC#CCCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928176	0	39	-1.0	-56.19	336.08	3.31	-52.88
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)CCOC2)O1	REAL250004928177	0	39	-1.0	-52.95	318.72	0.23	-52.72
CC1CCC(CS(=O)(=O)[N-]C(=O)C2C=CCCC2)O1	REAL250004928178	0	39	-1.0	-55.91	318.78	2.89	-53.02
COC1(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)CCC1	REAL250004928179	0	39	-1.0	-55.54	321.12	0.56	-54.98
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928180	0	35	-1.0	-51.30	304.16	-2.03	-53.33
COC(C)CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928181	0	41	-1.0	-54.95	340.19	0.90	-54.05
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928182	0	43	-1.0	-54.35	338.23	2.74	-51.61
C#CCCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928183	0	36	-1.0	-55.30	314.26	2.35	-52.95
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2(C)CC2)O1	REAL250004928184	0	38	-1.0	-54.31	316.12	2.46	-51.85
CCC(C)CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928185	0	40	-1.0	-53.45	321.94	2.28	-51.17
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928186	0	35	-1.0	-56.72	297.14	1.94	-54.78
CC1CCC(CS(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)O1	REAL250004928187	0	37	-1.0	-59.36	320.25	1.84	-57.52
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)=CO1	REAL250004928188	0	35	-1.0	-60.02	307.46	1.58	-58.44
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2=NNC=C2)O1	REAL250004928189	0	35	-1.0	-62.18	304.26	-0.12	-62.30
CC1CCC(CS(=O)(=O)[N-]C(=O)C2COC(C)C2)O1	REAL250004928190	0	39	-1.0	-52.67	320.11	0.52	-52.15
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928191	0	37	-1.0	-54.25	312.75	1.62	-52.63
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2=COC=C2)O1	REAL250004928192	0	35	-1.0	-55.74	305.93	1.39	-54.35
COC(C(=O)[N-]S(=O)(=O)CC1CCC(C)O1)C(C)C	REAL250004928193	0	41	-1.0	-57.00	331.90	1.99	-55.01
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(F)CCCC2)O1	REAL250004928194	0	38	-1.0	-54.62	314.31	2.34	-52.28
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928195	0	35	-1.0	-56.77	297.12	1.96	-54.81
CC(=O)CCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928196	0	39	-1.0	-63.13	331.68	1.75	-61.38
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC=NC=N2)O1	REAL250004928197	0	33	-1.0	-55.82	293.66	0.76	-55.06
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CCC(F)C2)O1	REAL250004928198	0	38	-1.0	-53.31	315.26	2.43	-50.88
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(F)CCC2)O1	REAL250004928199	0	35	-1.0	-54.34	297.25	1.77	-52.57
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)O1	REAL250004928200	0	35	-1.0	-54.18	309.46	1.84	-52.34
CCCCC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928201	0	43	-1.0	-54.65	347.15	3.12	-51.53
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CN=NN2C)O1	REAL250004928202	0	34	-1.0	-50.30	296.78	-0.40	-50.70
COC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928203	0	41	-1.0	-56.65	328.03	1.39	-55.26
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=NC=CS2)O1	REAL250004928204	0	31	-1.0	-57.11	289.26	-0.20	-57.31
CC1CCC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C#N)O1	REAL250004928205	0	38	-1.0	-45.33	317.96	1.70	-43.63
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928206	0	41	-1.0	-53.93	328.51	0.53	-53.40
CC1CCC(CS(=O)(=O)[N-]C(=O)CCC(F)F)O1	REAL250004928207	0	34	-1.0	-52.71	299.64	1.32	-51.39
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928208	0	38	-1.0	-57.70	316.89	2.36	-55.34
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2OCCO2)O1	REAL250004928209	0	37	-1.0	-57.16	312.32	-0.12	-57.28
COC(C(=O)[N-]S(=O)(=O)CC1CCC(C)O1)C1CC1	REAL250004928210	0	39	-1.0	-57.57	330.29	1.96	-55.61
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)=CC=N1	REAL250004928211	0	37	-1.0	-55.82	319.59	1.69	-54.13
CC1CCC(CS(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)O1	REAL250004928212	0	37	-1.0	-50.96	315.54	1.68	-49.28
CC1CCC(CS(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)O1	REAL250004928213	0	39	-1.0	-54.54	319.92	0.54	-54.00
CSC1(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)CC1	REAL250004928214	0	36	-1.0	-55.27	319.64	2.41	-52.86
CCC(C)CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928215	0	43	-1.0	-53.90	344.27	3.00	-50.90
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)O1	REAL250004928216	0	41	-1.0	-55.72	326.89	2.62	-53.10
CC1CCC(CS(=O)(=O)[N-]C(=O)COC(F)F)O1	REAL250004928217	0	32	-1.0	-54.17	289.80	-0.10	-54.27
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)O1	REAL250004928218	0	34	-1.0	-57.13	301.57	-1.12	-58.25
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928219	0	38	-1.0	-56.82	318.46	2.69	-54.13
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC2(F)F)O1	REAL250004928220	0	32	-1.0	-53.69	288.70	1.39	-52.30
CC(C)CCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928221	0	43	-1.0	-53.85	347.54	3.12	-50.73
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=NSC=C2)O1	REAL250004928222	0	31	-1.0	-59.31	287.81	0.20	-59.11
C#CCOC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928223	0	37	-1.0	-59.27	325.83	1.79	-57.48
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928224	0	38	-1.0	-55.63	316.50	2.31	-53.32
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928225	0	38	-1.0	-54.47	314.67	1.89	-52.58
CC1CCC(CS(=O)(=O)[N-]C(=O)CSC2CC2)O1	REAL250004928226	0	36	-1.0	-55.70	320.30	2.58	-53.12
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)O1	REAL250004928227	0	39	-1.0	-57.33	329.43	3.51	-53.82
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928228	0	41	-1.0	-55.34	335.07	2.59	-52.75
CCC1CC1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928229	0	38	-1.0	-55.18	313.30	2.46	-52.72
CC(C(=O)[N-]S(=O)(=O)CC1CCC(C)O1)C(C)(F)F	REAL250004928230	0	37	-1.0	-59.79	313.58	1.71	-58.08
CC1CCC(CS(=O)(=O)[N-]C(=O)CCCC#N)O1	REAL250004928231	0	35	-1.0	-57.35	307.84	1.57	-55.78
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2(C#N)CC2)O1	REAL250004928232	0	36	-1.0	-62.78	313.19	2.03	-60.75
CCCC(OC)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928233	0	41	-1.0	-55.85	341.07	1.87	-53.98
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)O1	REAL250004928234	0	35	-1.0	-65.81	306.68	0.51	-65.30
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928235	0	41	-1.0	-56.67	340.48	3.33	-53.34
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CN=CS2)O1	REAL250004928236	0	31	-1.0	-56.00	288.97	-0.09	-56.09
CC1CCC(CS(=O)(=O)[N-]C(=O)CCCC2CC2)O1	REAL250004928237	0	41	-1.0	-53.85	340.09	3.40	-50.45
CC1CC1CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928238	0	38	-1.0	-54.95	315.46	2.61	-52.34
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)O1	REAL250004928239	0	34	-1.0	-59.37	302.18	-0.96	-60.33
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CN=CN2C)O1	REAL250004928240	0	35	-1.0	-58.48	301.95	2.37	-56.11
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928241	0	39	-1.0	-53.88	329.37	2.58	-51.30
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(F)CCOC2)O1	REAL250004928242	0	36	-1.0	-52.75	305.38	-0.25	-53.00
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(CCF)CC2)O1	REAL250004928243	0	38	-1.0	-54.61	325.23	2.42	-52.19
CC1CCC(CS(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)O1	REAL250004928244	0	41	-1.0	-56.72	329.15	2.90	-53.82
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)N=N1	REAL250004928245	0	36	-1.0	-60.15	315.34	0.45	-59.70
CC(C(=O)[N-]S(=O)(=O)CC1CCC(C)O1)C1CCC1	REAL250004928246	0	41	-1.0	-55.51	332.05	3.08	-52.43
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])O1	REAL250004928247	0	34	-1.0	-49.95	304.65	1.60	-48.35
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)O1	REAL250004928248	0	40	-1.0	-56.76	323.76	3.20	-53.56
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC23CC3)O1	REAL250004928249	0	36	-1.0	-56.92	308.15	2.70	-54.22
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)O1	REAL250004928250	0	35	-1.0	-55.16	306.31	2.09	-53.07
CC1CCC(CS(=O)(=O)[N-]C(=O)C(F)=C2CCC2)O1	REAL250004928251	0	36	-1.0	-55.83	310.67	2.50	-53.33
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)CC2F)O1	REAL250004928252	0	35	-1.0	-51.77	301.61	1.99	-49.78
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928253	0	41	-1.0	-54.04	331.09	2.41	-51.63
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(F)CC2)O1	REAL250004928254	0	32	-1.0	-53.40	282.37	1.29	-52.11
COC1(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)CC1	REAL250004928255	0	36	-1.0	-55.56	307.89	0.13	-55.43
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CCC(=O)C2)O1	REAL250004928256	0	37	-1.0	-52.38	312.22	1.44	-50.94
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(CF)CCC2)O1	REAL250004928257	0	38	-1.0	-51.71	315.50	2.37	-49.34
CC1CCC(CS(=O)(=O)[N-]C(=O)CCCCC#N)O1	REAL250004928258	0	38	-1.0	-54.02	329.33	2.35	-51.67
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(CF)CC2)O1	REAL250004928259	0	35	-1.0	-52.26	300.14	2.00	-50.26
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)O1	REAL250004928260	0	37	-1.0	-57.53	312.56	0.24	-57.29
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928261	0	43	-1.0	-56.02	341.64	2.75	-53.27
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC3CC3C2)O1	REAL250004928262	0	39	-1.0	-56.33	318.46	3.06	-53.27
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CCC2(C)C)O1	REAL250004928263	0	41	-1.0	-57.17	328.64	2.70	-54.47
CCCC=CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928264	0	38	-1.0	-55.99	321.65	2.44	-53.55
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928265	0	35	-1.0	-58.88	304.71	1.24	-57.64
COCC(OC)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928266	0	39	-1.0	-54.17	332.43	-0.46	-54.63
COC1CC(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)C1	REAL250004928267	0	39	-1.0	-58.59	325.37	0.70	-57.89
CC(CF)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928268	0	34	-1.0	-48.92	291.82	1.06	-47.86
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)O1	REAL250004928269	0	34	-1.0	-53.06	298.42	-3.21	-56.27
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)O1	REAL250004928270	0	37	-1.0	-55.21	311.88	0.43	-54.78
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)O1	REAL250004928271	0	39	-1.0	-55.33	320.12	2.87	-52.46
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)O1	REAL250004928272	0	39	-1.0	-56.49	323.86	3.09	-53.40
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928273	0	34	-1.0	-52.92	299.31	0.78	-52.14
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)O1	REAL250004928274	0	35	-1.0	-57.63	304.13	1.49	-56.14
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928275	0	41	-1.0	-58.77	333.78	1.63	-57.14
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC=CN=N2)O1	REAL250004928276	0	33	-1.0	-59.72	293.69	-0.15	-59.87
COCC=CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928277	0	36	-1.0	-57.20	312.42	-0.06	-57.26
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)O1	REAL250004928278	0	33	-1.0	-52.10	306.37	1.28	-50.82
CC1=CON=C1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928279	0	34	-1.0	-60.56	298.55	0.64	-59.92
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)O1	REAL250004928280	0	33	-1.0	-58.51	296.49	-1.57	-60.08
CC1=COC(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)=C1	REAL250004928281	0	35	-1.0	-59.12	307.14	1.44	-57.68
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)NC=N1	REAL250004928282	0	35	-1.0	-56.65	301.96	0.77	-55.88
CCCC(CC)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928283	0	43	-1.0	-53.95	341.50	3.62	-50.33
CC1CCC(CS(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)O1	REAL250004928284	0	40	-1.0	-58.60	340.64	4.19	-54.41
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928285	0	41	-1.0	-51.55	327.33	2.48	-49.07
CC1CCC(CS(=O)(=O)[N-]C(=O)COC2CC2)O1	REAL250004928286	0	36	-1.0	-58.15	310.13	1.45	-56.70
CC1COC(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)C1	REAL250004928287	0	39	-1.0	-59.39	322.12	1.57	-57.82
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)O1	REAL250004928288	0	39	-1.0	-56.58	319.87	3.39	-53.19
C#CCSCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928289	0	34	-1.0	-56.21	315.79	2.13	-54.08
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=NC=CC=N2)O1	REAL250004928290	0	33	-1.0	-65.65	294.29	0.14	-65.51
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2=CON=C2)O1	REAL250004928291	0	34	-1.0	-53.51	300.18	0.84	-52.67
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)O1	REAL250004928292	0	39	-1.0	-58.90	321.65	2.91	-55.99
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)C=CCC2)O1	REAL250004928293	0	39	-1.0	-56.53	320.59	2.76	-53.77
C=CC(CC)CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928294	0	41	-1.0	-53.50	336.37	2.84	-50.66
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)O1	REAL250004928295	0	32	-1.0	-52.26	291.68	0.86	-51.40
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)CC=CC2)O1	REAL250004928296	0	39	-1.0	-55.62	320.34	2.74	-52.88
CNC(=O)CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928297	0	38	-1.0	-54.53	325.09	-1.40	-55.93
CC1CCC(CS(=O)(=O)[N-]C(=O)CCC2(C)CC2)O1	REAL250004928298	0	41	-1.0	-54.70	334.65	3.14	-51.56
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CCC2F)O1	REAL250004928299	0	35	-1.0	-59.80	297.69	1.78	-58.02
COC1(CC(=O)[N-]S(=O)(=O)CC2CCC(C)O2)CC1	REAL250004928300	0	39	-1.0	-56.33	325.31	0.72	-55.61
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)O1	REAL250004928301	0	35	-1.0	-58.84	303.79	2.07	-56.77
CC1CCC(CS(=O)(=O)[N-]C(=O)C(C)(C)CF)O1	REAL250004928302	0	37	-1.0	-49.39	310.91	1.58	-47.81
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC=CCO2)O1	REAL250004928303	0	37	-1.0	-58.54	311.26	1.59	-56.95
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2CC(F)C2)O1	REAL250004928304	0	38	-1.0	-53.09	319.74	2.60	-50.49
C=C(C)CCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928305	0	41	-1.0	-53.84	342.90	3.06	-50.78
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)O1	REAL250004928306	0	33	-1.0	-50.48	296.74	1.69	-48.79
CC1CCC(CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])O1	REAL250004928307	0	36	-1.0	-55.79	316.08	1.46	-54.33
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)O1	REAL250004928308	0	33	-1.0	-63.64	292.71	1.55	-62.09
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928309	0	38	-1.0	-53.42	321.14	2.27	-51.15
CCC(C(=O)[N-]S(=O)(=O)CC1CCC(C)O1)C(C)C	REAL250004928310	0	43	-1.0	-52.91	335.89	3.41	-49.50
CC(=CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1)C(C)C	REAL250004928311	0	41	-1.0	-55.72	333.04	2.79	-52.93
CC(C(=O)[N-]S(=O)(=O)CC1CCC(C)O1)=C1CC1	REAL250004928312	0	36	-1.0	-58.40	310.08	2.79	-55.61
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC(F)C2)O1	REAL250004928313	0	35	-1.0	-52.47	298.53	1.82	-50.65
CCC(F)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928314	0	34	-1.0	-52.52	293.45	1.10	-51.42
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)C1	REAL250004928315	0	41	-1.0	-57.43	325.91	2.71	-54.72
C#CC1(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)CCCC1	REAL250004928316	0	40	-1.0	-57.53	333.38	3.25	-54.28
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)CCO1	REAL250004928317	0	37	-1.0	-55.62	310.14	0.92	-54.70
CC1CCC(CS(=O)(=O)[N-]C(=O)CCC(N)=O)O1	REAL250004928318	0	35	-1.0	-54.12	303.16	-2.88	-57.00
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC2F)O1	REAL250004928319	0	32	-1.0	-50.27	282.80	1.17	-49.10
CC1CCC(CS(=O)(=O)[N-]C(=O)CN2N=CN=N2)O1	REAL250004928320	0	33	-1.0	-55.60	295.52	-0.39	-55.99
CC(C)=CCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928321	0	41	-1.0	-53.92	338.77	3.03	-50.89
CC1CCC(CS(=O)(=O)[N-]C(=O)C=CC2CC2)O1	REAL250004928322	0	36	-1.0	-57.11	310.75	2.64	-54.47
CC1CCC(CS(=O)(=O)[N-]C(=O)C(F)CC2CC2)O1	REAL250004928323	0	38	-1.0	-53.73	325.06	2.82	-50.91
CC1CCC(CS(=O)(=O)[N-]C(=O)C2COC(=O)N2)O1	REAL250004928324	0	34	-1.0	-53.67	297.62	-2.95	-56.62
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)O1	REAL250004928325	0	34	-1.0	-53.98	297.64	-2.91	-56.89
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928326	0	39	-1.0	-57.85	326.83	3.19	-54.66
CC1CCC(CS(=O)(=O)[N-]C(=O)CCOC2CC2)O1	REAL250004928327	0	39	-1.0	-52.33	331.08	1.26	-51.07
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)O1	REAL250004928328	0	38	-1.0	-62.33	315.12	2.35	-59.98
CCSC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928329	0	38	-1.0	-56.34	328.46	2.18	-54.16
CC(CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1)C(F)F	REAL250004928330	0	37	-1.0	-51.44	314.66	1.84	-49.60
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928331	0	35	-1.0	-56.72	297.14	1.94	-54.78
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928332	0	40	-1.0	-53.16	332.15	2.38	-50.78
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928333	0	35	-1.0	-51.85	316.81	2.14	-49.71
CCC(CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1)OC	REAL250004928334	0	41	-1.0	-54.83	334.08	1.49	-53.34
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928335	0	41	-1.0	-56.24	338.67	2.94	-53.30
CC1CCC(CS(=O)(=O)[N-]C(=O)C23CC(C2)CO3)O1	REAL250004928336	0	37	-1.0	-58.41	309.34	0.40	-58.01
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)O1	REAL250004928337	0	39	-1.0	-54.77	319.49	2.72	-52.05
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2CC(=O)C2)O1	REAL250004928338	0	37	-1.0	-54.87	315.84	1.59	-53.28
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)O1	REAL250004928339	0	36	-1.0	-53.32	314.84	1.44	-51.88
CC1CCC(CS(=O)(=O)[N-]C(=O)C(C)(C)CC#N)O1	REAL250004928340	0	38	-1.0	-47.10	322.95	1.69	-45.41
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)O1	REAL250004928341	0	38	-1.0	-52.47	319.41	2.42	-50.05
CCSCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928342	0	35	-1.0	-55.16	310.01	1.61	-53.55
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CCC(C)O2)O1	REAL250004928343	0	39	-1.0	-59.99	322.53	1.72	-58.27
CC1CCC(CS(=O)(=O)[N-]C(=O)CC23CC(C2)C3)O1	REAL250004928344	0	39	-1.0	-56.05	318.97	3.12	-52.93
CCC=CC=CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928345	0	39	-1.0	-56.43	335.33	3.10	-53.33
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2CC=CC2)O1	REAL250004928346	0	39	-1.0	-55.30	321.23	2.96	-52.34
CC1CCC(CS(=O)(=O)[N-]C(=O)CCCCCF)O1	REAL250004928347	0	40	-1.0	-54.75	336.57	2.75	-52.00
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC(=O)CO2)O1	REAL250004928348	0	35	-1.0	-54.30	304.28	-0.02	-54.32
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)O1	REAL250004928349	0	36	-1.0	-59.84	310.81	2.56	-57.28
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CCCOC2)O1	REAL250004928350	0	37	-1.0	-56.81	309.88	0.64	-56.17
C=CC1(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)CCC1	REAL250004928351	0	39	-1.0	-57.86	320.30	3.02	-54.84
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CCC(C)O3)C[C@H]12	REAL250004928352	0	39	-1.0	-58.51	323.86	3.10	-55.41
CC1CCC(CS(=O)(=O)[N-]C(=O)C2COC(=O)O2)O1	REAL250004928353	0	33	-1.0	-55.48	293.80	0.77	-54.71
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928354	0	35	-1.0	-57.40	298.13	0.41	-56.99
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)O1	REAL250004928355	0	39	-1.0	-57.31	315.01	2.72	-54.59
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)=C1	REAL250004928356	0	37	-1.0	-62.72	320.15	1.62	-61.10
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)O1	REAL250004928357	0	32	-1.0	-53.46	288.68	1.40	-52.06
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)O1	REAL250004928358	0	32	-1.0	-54.74	287.25	1.45	-53.29
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCC(C)O3)C[C@@H]12	REAL250004928359	0	39	-1.0	-59.00	325.16	3.12	-55.88
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)O1	REAL250004928360	0	35	-1.0	-61.97	304.12	1.46	-60.51
CC1CCC(CS(=O)(=O)[N-]C(=O)C(F)C2CCC2)O1	REAL250004928361	0	38	-1.0	-54.22	318.20	2.52	-51.70
CC1CCC(CS(=O)(=O)[N-]C(=O)C23CC(C2)OC3)O1	REAL250004928362	0	37	-1.0	-54.21	309.44	0.27	-53.94
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)[C@H]1C	REAL250004928363	0	38	-1.0	-54.59	308.96	2.15	-52.44
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)O1	REAL250004928364	0	39	-1.0	-55.48	315.82	0.44	-55.04
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)O1	REAL250004928365	0	35	-1.0	-61.38	298.89	2.09	-59.29
CC1CCC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)F)O1	REAL250004928366	0	40	-1.0	-53.44	330.99	2.38	-51.06
CC1CCC(CS(=O)(=O)[N-]C(=O)CN2C=NC=N2)O1	REAL250004928367	0	34	-1.0	-59.59	300.21	2.31	-57.28
C#CCOCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928368	0	34	-1.0	-58.59	305.84	1.04	-57.55
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004928369	0	34	-1.0	-57.77	298.60	2.41	-55.36
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)O1	REAL250004928370	0	33	-1.0	-53.92	289.63	-3.19	-57.11
CC1CCC(CS(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)O1	REAL250004928371	0	40	-1.0	-58.39	322.77	3.39	-55.00
CC1CCC(CS(=O)(=O)[N-]C(=O)C=CC2CCC2)O1	REAL250004928372	0	39	-1.0	-57.13	327.18	3.17	-53.96
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)O1	REAL250004928373	0	34	-1.0	-56.13	301.95	-1.80	-57.93
CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1OC(F)F	REAL250004928374	0	25	-1.0	-49.04	252.94	1.44	-47.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)S1	REAL250004928375	0	28	-1.0	-49.25	281.29	-0.06	-49.31
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)S1	REAL250004928376	0	26	-1.0	-51.83	268.75	-0.39	-52.22
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)S1	REAL250004928377	0	26	-1.0	-48.83	259.20	0.10	-48.73
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)S1	REAL250004928378	0	29	-1.0	-52.29	286.33	1.71	-50.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C)S1	REAL250004928379	0	31	-1.0	-46.86	286.92	0.69	-46.17
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928380	0	34	-1.0	-47.11	313.19	1.64	-45.47
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)S1	REAL250004928381	0	26	-1.0	-51.86	269.06	-0.40	-52.26
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)S1	REAL250004928382	0	29	-1.0	-48.82	275.40	0.60	-48.22
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)S1	REAL250004928383	0	32	-1.0	-48.58	291.74	1.20	-47.38
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)S1	REAL250004928384	0	34	-1.0	-45.81	301.89	1.21	-44.60
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928385	0	29	-1.0	-49.51	283.27	-0.34	-49.85
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=C(C)C)S1	REAL250004928386	0	29	-1.0	-49.60	278.19	0.62	-48.98
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)C)S1	REAL250004928387	0	34	-1.0	-47.32	309.26	1.38	-45.94
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)SC)S1	REAL250004928388	0	29	-1.0	-49.40	290.31	0.33	-49.07
COCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928389	0	32	-1.0	-48.70	303.87	-0.85	-49.55
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928390	0	32	-1.0	-50.31	303.50	0.36	-49.95
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2C)S1	REAL250004928391	0	29	-1.0	-49.42	280.59	0.77	-48.65
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928392	0	34	-1.0	-47.02	303.22	1.89	-45.13
COC1=CC=C(S(=O)(=O)[N-]C(=O)CSC)S1	REAL250004928393	0	26	-1.0	-48.18	271.76	-0.25	-48.43
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928394	0	31	-1.0	-47.83	287.37	0.62	-47.21
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCSC)S1	REAL250004928395	0	29	-1.0	-45.00	293.43	0.56	-44.44
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)S1	REAL250004928396	0	31	-1.0	-48.20	289.13	0.51	-47.69
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)S1	REAL250004928397	0	28	-1.0	-47.45	269.24	-0.02	-47.47
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928398	0	31	-1.0	-47.19	291.69	0.86	-46.33
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928399	0	28	-1.0	-47.16	270.19	0.08	-47.08
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)S1	REAL250004928400	0	29	-1.0	-47.76	279.63	0.86	-46.90
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)S1	REAL250004928401	0	29	-1.0	-49.97	281.64	-0.59	-50.56
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)OC)S1	REAL250004928402	0	29	-1.0	-49.97	281.64	-0.59	-50.56
COC1=CC=C(S(=O)(=O)[N-]C(=O)COC(C)C)S1	REAL250004928403	0	32	-1.0	-49.95	303.54	0.40	-49.55
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928404	0	32	-1.0	-49.46	304.77	0.46	-49.00
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928405	0	32	-1.0	-49.83	302.72	0.24	-49.59
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928406	0	34	-1.0	-48.94	303.35	1.00	-47.94
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)OC)S1	REAL250004928407	0	32	-1.0	-49.07	301.51	-0.06	-49.13
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928408	0	32	-1.0	-50.41	299.71	1.50	-48.91
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)S1	REAL250004928409	0	25	-1.0	-53.04	263.58	-3.88	-56.92
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928410	0	32	-1.0	-45.51	302.08	-0.92	-46.43
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928411	0	30	-1.0	-49.78	296.17	0.24	-49.54
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928412	0	29	-1.0	-46.72	283.01	0.64	-46.08
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)S1	REAL250004928413	0	32	-1.0	-47.23	301.81	1.65	-45.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)S1	REAL250004928414	0	34	-1.0	-47.35	303.26	1.17	-46.18
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)OC)S1	REAL250004928415	0	32	-1.0	-51.11	295.14	-0.15	-51.26
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928416	0	34	-1.0	-48.08	308.87	1.37	-46.71
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)S1	REAL250004928417	0	30	-1.0	-47.69	284.22	1.11	-46.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)S1	REAL250004928418	0	32	-1.0	-48.01	296.60	1.38	-46.63
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928419	0	29	-1.0	-49.40	283.37	0.69	-48.71
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)S2)CC1	REAL250004928420	0	32	-1.0	-50.53	301.54	1.29	-49.24
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)S1	REAL250004928421	0	28	-1.0	-49.83	276.45	-0.81	-50.64
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)S1	REAL250004928422	0	32	-1.0	-48.38	298.53	1.42	-46.96
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928423	0	32	-1.0	-45.28	304.22	-0.64	-45.92
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)S1	REAL250004928424	0	32	-1.0	-49.61	294.05	1.12	-48.49
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928425	0	32	-1.0	-47.06	304.50	1.43	-45.63
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)S1	REAL250004928426	0	30	-1.0	-51.16	286.73	1.20	-49.96
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)S1	REAL250004928427	0	30	-1.0	-51.03	287.87	1.32	-49.71
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928428	0	29	-1.0	-50.62	279.12	0.69	-49.93
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)S1	REAL250004928429	0	32	-1.0	-48.59	295.16	1.20	-47.39
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)S1	REAL250004928430	0	29	-1.0	-49.41	278.90	0.77	-48.64
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=CSC)S1	REAL250004928431	0	27	-1.0	-48.44	284.35	0.23	-48.21
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)S1	REAL250004928432	0	32	-1.0	-48.73	295.81	1.31	-47.42
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)S1	REAL250004928433	0	32	-1.0	-48.75	295.81	1.31	-47.44
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)S1	REAL250004928434	0	30	-1.0	-45.07	285.92	-1.56	-46.63
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)S1	REAL250004928435	0	27	-1.0	-44.10	276.24	-0.27	-44.37
COC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(C)=O)S1	REAL250004928436	0	29	-1.0	-45.39	287.07	-2.99	-48.38
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928437	0	30	-1.0	-48.65	297.47	1.38	-47.27
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)S1	REAL250004928438	0	32	-1.0	-47.33	299.70	1.34	-45.99
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928439	0	34	-1.0	-47.08	305.15	1.35	-45.73
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)S1	REAL250004928440	0	29	-1.0	-49.42	280.58	0.77	-48.65
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)S1	REAL250004928441	0	31	-1.0	-47.49	295.96	0.62	-46.87
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)S1	REAL250004928442	0	29	-1.0	-49.41	280.59	0.77	-48.64
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)S1	REAL250004928443	0	27	-1.0	-49.26	277.17	-0.39	-49.65
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)S1	REAL250004928444	0	29	-1.0	-47.44	281.87	0.64	-46.80
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(F)F)S1	REAL250004928445	0	28	-1.0	-46.31	282.86	0.35	-45.96
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928446	0	32	-1.0	-50.85	300.10	1.39	-49.46
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928447	0	32	-1.0	-49.39	301.98	1.54	-47.85
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(F)F)S1	REAL250004928448	0	26	-1.0	-47.01	272.20	0.25	-46.76
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928449	0	32	-1.0	-49.17	299.86	1.39	-47.78
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928450	0	32	-1.0	-47.92	297.89	0.91	-47.01
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928451	0	32	-1.0	-48.80	296.52	1.54	-47.26
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC#N)S1	REAL250004928452	0	29	-1.0	-50.66	291.05	0.60	-50.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)S1	REAL250004928453	0	32	-1.0	-47.89	301.01	1.53	-46.36
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)S1	REAL250004928454	0	30	-1.0	-49.78	291.65	1.57	-48.21
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2F)S1	REAL250004928455	0	29	-1.0	-45.03	285.13	0.85	-44.18
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)S1	REAL250004928456	0	26	-1.0	-47.23	265.87	0.15	-47.08
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(OC)CC2)S1	REAL250004928457	0	30	-1.0	-47.75	289.54	-0.72	-48.47
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC2)S1	REAL250004928458	0	29	-1.0	-52.38	283.09	1.17	-51.21
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004928459	0	32	-1.0	-49.25	304.87	1.47	-47.78
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CF)S1	REAL250004928460	0	28	-1.0	-42.90	275.22	0.10	-42.80
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929461	0	31	-1.0	-49.59	281.65	2.79	-46.80
CCC(CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)OC	REAL250004929462	0	37	-1.0	-48.80	318.47	2.51	-46.29
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929463	0	37	-1.0	-49.99	322.12	4.10	-45.89
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C12CC(C1)CO2	REAL250004929464	0	33	-1.0	-51.12	293.95	1.28	-49.84
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1CC=CCC1	REAL250004929465	0	35	-1.0	-48.45	303.83	3.77	-44.68
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929466	0	33	-1.0	-48.34	300.41	2.47	-45.87
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929467	0	34	-1.0	-41.36	307.24	2.73	-38.63
CC1(F)CC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004929468	0	34	-1.0	-45.66	304.05	3.30	-42.36
CCSCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929469	0	31	-1.0	-49.10	294.30	2.65	-46.45
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)O1	REAL250004929470	0	35	-1.0	-53.15	307.16	2.60	-50.55
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929471	0	35	-1.0	-48.98	303.59	4.00	-44.98
CCC=CC=CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929472	0	35	-1.0	-50.12	319.62	4.14	-45.98
O=C(CC1CC=CC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929473	0	35	-1.0	-48.36	305.82	3.84	-44.52
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC(=O)CO1	REAL250004929474	0	31	-1.0	-47.97	288.90	0.86	-47.11
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@]12C[C@H]1[C@H](F)C2	REAL250004929475	0	32	-1.0	-52.70	295.32	3.41	-49.29
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CCCOC1	REAL250004929476	0	33	-1.0	-49.96	294.51	1.52	-48.44
C=CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCC1	REAL250004929477	0	35	-1.0	-50.39	304.88	3.91	-46.48
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CC(F)(F)C3)C[C@H]12	REAL250004929478	0	35	-1.0	-51.11	308.37	3.93	-47.18
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1COC(=O)O1	REAL250004929479	0	29	-1.0	-49.96	278.42	1.65	-48.31
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929480	0	31	-1.0	-50.79	282.70	1.29	-49.50
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004929481	0	35	-1.0	-49.37	303.05	3.86	-45.51
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1CC1(F)F	REAL250004929482	0	28	-1.0	-47.07	273.30	2.26	-44.81
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@H]1CC1(F)F	REAL250004929483	0	28	-1.0	-48.09	271.83	2.30	-45.79
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CC(F)(F)C3)C[C@@H]12	REAL250004929484	0	35	-1.0	-51.58	309.75	3.97	-47.61
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1CCC(=O)O1	REAL250004929485	0	31	-1.0	-54.96	288.19	2.55	-52.41
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C(F)C1CCC1	REAL250004929486	0	34	-1.0	-47.12	300.60	3.38	-43.74
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C12CC(C1)OC2	REAL250004929487	0	33	-1.0	-47.35	294.03	1.13	-46.22
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)[C@H]1C	REAL250004929488	0	34	-1.0	-48.00	292.99	3.22	-44.78
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929489	0	35	-1.0	-50.76	301.96	1.27	-49.49
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929490	0	30	-1.0	-53.34	284.79	3.19	-50.15
C#CCOCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929491	0	30	-1.0	-52.57	290.13	2.08	-50.49
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929492	0	30	-1.0	-50.55	283.13	3.23	-47.32
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@H]1CC(=O)N1	REAL250004929493	0	29	-1.0	-47.61	274.74	-1.96	-49.57
O=C(C=CC1CCC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004929494	0	35	-1.0	-50.08	311.81	4.05	-46.03
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)O1	REAL250004929495	0	30	-1.0	-49.57	286.53	-0.92	-50.49
COC1=CSC(S(=O)(=O)[N-]C(=O)C2CC2)=C1OC	REAL250004929496	0	30	-1.0	-53.86	288.37	-0.33	-54.19
COC1=CSC(S(=O)(=O)[N-]C(C)=O)=C1OC	REAL250004929497	0	26	-1.0	-51.85	257.61	-1.92	-53.77
COC1=CSC(S(=O)(=O)[N-]C(=O)C(C)C)=C1OC	REAL250004929498	0	32	-1.0	-52.59	298.45	-0.44	-53.03
CCCC(=O)[N-]S(=O)(=O)C1=C(OC)C(OC)=CS1	REAL250004929499	0	32	-1.0	-52.20	299.40	-0.34	-52.54
CCC(=O)[N-]S(=O)(=O)C1=C(OC)C(OC)=CS1	REAL250004929500	0	29	-1.0	-52.07	277.90	-1.11	-53.18
O=C([N-]S(=O)(=O)CC1CCCC(C2CC2)O1)C1CC1	REAL250004929501	0	39	-1.0	-55.61	323.59	3.67	-51.94
CC(=O)[N-]S(=O)(=O)CC1CCCC(C2CC2)O1	REAL250004929502	0	35	-1.0	-53.49	294.43	2.12	-51.37
CC(C)C(=O)[N-]S(=O)(=O)CC1CCCC(C2CC2)O1	REAL250004929503	0	41	-1.0	-54.37	335.27	3.58	-50.79
CCCC(=O)[N-]S(=O)(=O)CC1CCCC(C2CC2)O1	REAL250004929504	0	41	-1.0	-53.99	336.22	3.67	-50.32
CCC(=O)[N-]S(=O)(=O)CC1CCCC(C2CC2)O1	REAL250004929505	0	38	-1.0	-53.64	314.72	2.91	-50.73
CCCCCCOCC(=O)N1C(C)CCS1(=O)=O	REAL250004929506	0	41	0.0	-15.18	327.90	4.43	-10.75
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(N)=O)S1	REAL250004929507	0	30	0.0	-16.57	264.33	-0.53	-17.10
CCC1=CC=C(CCC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929508	0	41	0.0	-13.56	331.69	6.27	-7.29
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(Cl)O1	REAL250004929509	0	26	0.0	-15.90	240.24	3.10	-12.80
CC1CCS(=O)(=O)N1C(=O)C=CC1=CN(C)N=C1	REAL250004929510	0	33	0.0	-19.90	280.74	2.34	-17.56
CC1CCS(=O)(=O)N1C(=O)CCC1=CSC=C1	REAL250004929511	0	32	0.0	-13.19	278.78	3.76	-9.43
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(F)C(F)=C1	REAL250004929512	0	29	0.0	-13.44	248.46	3.19	-10.25
COC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1F	REAL250004929513	0	33	0.0	-16.14	271.41	2.45	-13.69
CC1=C(C)SC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929514	0	32	0.0	-15.25	268.08	3.99	-11.26
CC1=CC=C(C=CC(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929515	0	33	0.0	-18.39	281.58	3.52	-14.87
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(NC(N)=O)C=C1	REAL250004929516	0	35	0.0	-21.30	283.61	-0.78	-22.08
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C#N)=C1	REAL250004929517	0	30	0.0	-18.15	256.59	3.47	-14.68
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC(F)=C1	REAL250004929518	0	32	0.0	-14.61	273.74	4.08	-10.53
CC1CCS(=O)(=O)N1C(=O)CC1CCCCC1	REAL250004929519	0	38	0.0	-12.15	287.25	4.30	-7.85
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC=C1Cl	REAL250004929520	0	32	0.0	-15.04	281.28	4.44	-10.60
CCC1=CC=CC(OCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929521	0	39	0.0	-16.54	319.22	5.28	-11.26
CC1=CC=C(OCC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929522	0	36	0.0	-16.56	297.79	4.51	-12.05
CC1CCS(=O)(=O)N1C(=O)C1=CC(F)=CC(F)=C1	REAL250004929523	0	29	0.0	-14.10	247.49	3.26	-10.84
COC1=CC=CC=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004929524	0	36	0.0	-16.79	295.71	3.38	-13.41
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1[N+](=O)[O-]	REAL250004929525	0	34	0.0	-16.49	279.52	4.31	-12.18
COC1=CC=C(CCC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929526	0	39	0.0	-14.85	318.30	4.13	-10.72
CC1CCS(=O)(=O)N1C(=O)C1=CN(C)C2=CC=CC=C12	REAL250004929527	0	36	0.0	-19.79	289.74	4.83	-14.96
CC1CCS(=O)(=O)N1C(=O)CN1CCSC1=O	REAL250004929528	0	31	0.0	-21.65	271.27	1.35	-20.30
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(C)S1	REAL250004929529	0	32	0.0	-15.13	273.44	3.74	-11.39
CCC1=CC=C(C=CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929530	0	39	0.0	-15.44	320.09	5.93	-9.51
CC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929531	0	35	0.0	-14.46	288.80	4.70	-9.76
CC1=CC=CC(OC(C)C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929532	0	39	0.0	-30.13	305.80	4.49	-25.64
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1F	REAL250004929533	0	32	0.0	-15.07	262.45	3.79	-11.28
COC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=C1C	REAL250004929534	0	36	0.0	-16.43	285.29	3.12	-13.31
CC1CCS(=O)(=O)N1C(=O)C1=CC(Cl)=CC=C1F	REAL250004929535	0	29	0.0	-15.90	264.14	3.80	-12.10
CCCCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929536	0	41	0.0	-15.68	320.66	6.13	-9.55
CC1CCS(=O)(=O)N1C(=O)CCN1CCSC1=O	REAL250004929537	0	34	0.0	-21.40	292.25	1.76	-19.64
COC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004929538	0	32	0.0	-17.41	262.93	-0.29	-17.70
CC(=O)C1=CN(C)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929539	0	35	0.0	-27.29	285.06	3.18	-24.11
CC1CCS(=O)(=O)N1C(=O)C1CC2CCC1C2	REAL250004929540	0	36	0.0	-11.70	266.01	4.06	-7.64
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC=C1Cl	REAL250004929541	0	29	0.0	-16.04	256.14	3.71	-12.33
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(F)C=C1	REAL250004929542	0	29	0.0	-14.30	241.11	3.19	-11.11
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(Cl)C=C1	REAL250004929543	0	29	0.0	-14.19	251.43	3.64	-10.55
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CS1	REAL250004929544	0	29	0.0	-14.14	257.55	3.13	-11.01
CC1CCS(=O)(=O)N1C(=O)C1=NC2=CC=CC=C2C=C1	REAL250004929545	0	34	0.0	-19.67	281.65	4.77	-14.90
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL250004929546	0	41	0.0	-15.55	310.89	5.45	-10.10
CC1CCS(=O)(=O)N1C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004929547	0	31	0.0	-15.20	262.95	3.80	-11.40
CC1=C(C(=O)N2C(C)CCS2(=O)=O)SC=C1	REAL250004929548	0	29	0.0	-14.39	243.51	3.29	-11.10
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929549	0	29	0.0	-14.97	248.44	3.39	-11.58
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(Cl)=C1	REAL250004929550	0	29	0.0	-14.67	252.44	3.58	-11.09
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CO1	REAL250004929551	0	30	0.0	-18.05	259.67	2.69	-15.36
COC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929552	0	33	0.0	-16.07	264.11	2.43	-13.64
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC=C1F	REAL250004929553	0	29	0.0	-17.58	247.42	3.29	-14.29
CC(=O)NC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929554	0	36	0.0	-20.98	290.69	2.03	-18.95
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CC=C1	REAL250004929555	0	35	0.0	-13.68	288.79	4.83	-8.85
CC1CCS(=O)(=O)N1C(=O)CC1=CNC2=CC=CC=C12	REAL250004929556	0	36	0.0	-17.56	299.23	4.07	-13.49
CC(C)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929557	0	38	0.0	-15.58	294.93	5.04	-10.54
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=C(F)C=C1	REAL250004929558	0	35	0.0	-13.68	295.21	4.90	-8.78
COC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(F)=C1	REAL250004929559	0	33	0.0	-16.91	276.83	2.59	-14.32
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC=C2S1	REAL250004929560	0	32	0.0	-17.20	273.45	5.03	-12.17
CC1=CC2=NC(C(=O)N3C(C)CCS3(=O)=O)=CN2C=C1	REAL250004929561	0	35	0.0	-23.14	290.43	5.37	-17.77
COCC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929562	0	36	0.0	-17.34	290.81	2.80	-14.54
CC1CCS(=O)(=O)N1C(=O)C1CC2=CC=CC=C2S1	REAL250004929563	0	34	0.0	-16.54	289.42	4.85	-11.69
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C(N1)SC=C2	REAL250004929564	0	30	0.0	-17.52	260.02	2.95	-14.57
CC1CCS(=O)(=O)N1C(=O)C1=CC(Cl)=CN1C	REAL250004929565	0	30	0.0	-17.45	257.04	3.19	-14.26
CC(C)=CC1C(C(=O)N2C(C)CCS2(=O)=O)C1(C)C	REAL250004929566	0	42	0.0	-13.40	322.27	5.44	-7.96
COC1=CC=CC(CCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929567	0	39	0.0	-15.33	318.31	4.13	-11.20
CC1=CC=CC(CCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929568	0	38	0.0	-13.85	310.20	5.50	-8.35
COC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929569	0	33	0.0	-17.30	265.24	2.38	-14.92
COC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929570	0	36	0.0	-15.31	296.91	3.32	-11.99
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2OCOC2=C1	REAL250004929571	0	32	0.0	-18.51	261.79	1.75	-16.76
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C#N)C=C1	REAL250004929572	0	30	0.0	-15.13	255.58	3.52	-11.61
CC1=CC=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929573	0	32	0.0	-15.34	259.55	3.85	-11.49
COC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(OC)=C1	REAL250004929574	0	37	0.0	-19.53	294.69	1.67	-17.86
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(C)=C1	REAL250004929575	0	35	0.0	-16.48	277.47	4.46	-12.02
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(Cl)C=C1	REAL250004929576	0	32	0.0	-13.50	284.13	4.54	-8.96
CC1CCS(=O)(=O)N1C(=O)CCC1CCCC1	REAL250004929577	0	38	0.0	-12.40	293.09	4.42	-7.98
CCOC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929578	0	36	0.0	-15.79	286.03	3.37	-12.42
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(F)=C1	REAL250004929579	0	29	0.0	-14.97	242.12	3.13	-11.84
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(F)C=C1	REAL250004929580	0	32	0.0	-13.88	273.81	4.09	-9.79
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=C1[N+](=O)[O-]	REAL250004929581	0	34	0.0	-15.32	279.26	4.31	-11.01
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(F)C=C1F	REAL250004929582	0	29	0.0	-14.50	253.82	3.36	-11.14
COC1=CC=CC=C1CCC(=O)N1C(C)CCS1(=O)=O	REAL250004929583	0	39	0.0	-15.91	317.11	4.19	-11.72
CC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004929584	0	38	0.0	-14.79	305.82	5.23	-9.56
CC1=CC=CC(C)=C1OCC(=O)N1C(C)CCS1(=O)=O	REAL250004929585	0	39	0.0	-16.94	318.15	5.30	-11.64
CC1CCS(=O)(=O)N1C(=O)C1=CSC2=CC=CC=C12	REAL250004929586	0	32	0.0	-16.90	278.27	4.65	-12.25
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CC=C1C#N	REAL250004929587	0	34	0.0	-18.90	296.04	4.72	-14.18
CC1=CC=C(CCC(=O)N2C(C)CCS2(=O)=O)C(C)=C1	REAL250004929588	0	41	0.0	-13.79	326.97	6.02	-7.77
CC1=NN(C)C(C)=C1CCC(=O)N1C(C)CCS1(=O)=O	REAL250004929589	0	41	0.0	-17.62	329.66	3.56	-14.06
CC1=NN(C)C(C)=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004929590	0	38	0.0	-18.18	308.19	2.76	-15.42
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=NN1C	REAL250004929591	0	32	0.0	-19.70	255.44	1.39	-18.31
CC1=CC(C)=NN1CCC(=O)N1C(C)CCS1(=O)=O	REAL250004929592	0	38	0.0	-17.40	312.34	3.08	-14.32
CC(NC(=O)C(C)(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004929593	0	41	0.0	-22.87	316.15	0.83	-22.04
CC1CCS(=O)(=O)N1C(=O)CCNC(=O)C(C)(C)C	REAL250004929594	0	41	0.0	-18.61	326.87	1.40	-17.21
CCCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1	REAL250004929595	0	35	0.0	-17.80	286.66	2.38	-15.42
CCCC1=NNC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929595	1	35	0.0	-17.12	282.83	2.31	-14.81
CSC1=CC=C(C)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929596	0	36	0.0	-17.57	298.93	4.86	-12.71
CC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004929597	0	31	0.0	-17.45	257.02	3.22	-14.23
CC1CCS(=O)(=O)N1C(=O)C1=C2N=CC=CN2N=C1	REAL250004929598	0	31	0.0	-27.20	259.06	2.06	-25.14
COC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1OC	REAL250004929599	0	37	0.0	-17.67	294.41	2.29	-15.38
CCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929600	0	35	0.0	-15.88	277.66	4.57	-11.31
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CC(Cl)=C1	REAL250004929601	0	33	0.0	-14.42	293.94	5.01	-9.41
COC1=CC=CC(C=CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929602	0	37	0.0	-16.17	306.69	3.79	-12.38
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=C1	REAL250004929603	0	35	0.0	-15.62	281.28	4.49	-11.13
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC=C1F	REAL250004929604	0	32	0.0	-16.36	272.82	4.06	-12.30
CC1=CC=CC=C1OCC(=O)N1C(C)CCS1(=O)=O	REAL250004929605	0	36	0.0	-16.62	296.47	4.55	-12.07
CC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929606	0	32	0.0	-16.39	257.10	3.73	-12.66
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004929607	0	35	0.0	-16.73	274.80	4.31	-12.42
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC=C1[N+](=O)[O-]	REAL250004929608	0	34	0.0	-20.77	288.00	4.35	-16.42
CC1CCS(=O)(=O)N1C(=O)CSC1=CC=NC=C1	REAL250004929609	0	32	0.0	-15.35	281.12	2.73	-12.62
CC(OC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929610	0	36	0.0	-30.33	285.92	3.90	-26.43
COC1=CC=CC(CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929611	0	36	0.0	-16.09	296.83	3.32	-12.77
CC1CCS(=O)(=O)N1C(=O)CCC1CCCCC1	REAL250004929612	0	41	0.0	-12.24	309.58	5.00	-7.24
CC1CCS(=O)(=O)N1C(=O)C1=CSC2=C1CCCC2	REAL250004929613	0	36	0.0	-15.22	293.19	4.86	-10.36
CC1CCS(=O)(=O)N1C(=O)CCCC1=CC=CS1	REAL250004929614	0	35	0.0	-13.79	300.52	4.70	-9.09
CCC1=C(C)C=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929615	0	35	0.0	-15.05	288.19	4.74	-10.31
CC1=CC=C(SCC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929616	0	36	0.0	-15.17	307.40	5.18	-9.99
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC=C2OC1	REAL250004929617	0	35	0.0	-16.95	292.25	3.72	-13.23
CCC1=C(C)SC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929618	0	35	0.0	-15.03	287.25	4.68	-10.35
CC1=NC(C)=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929619	0	31	0.0	-15.25	260.67	2.07	-13.18
CC1CCS(=O)(=O)N1C(=O)CCN1C(=O)CCC1=O	REAL250004929620	0	35	0.0	-21.81	294.14	1.48	-20.33
CC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929621	0	31	0.0	-15.38	272.12	3.24	-12.14
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(Cl)C=C1F	REAL250004929622	0	29	0.0	-14.53	264.14	3.81	-10.72
CC1CCS(=O)(=O)N1C(=O)C1CCCN(C(N)=O)C1	REAL250004929623	0	38	0.0	-21.19	291.42	-0.12	-21.31
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(C)O1	REAL250004929624	0	32	0.0	-16.37	258.14	2.87	-13.50
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004929625	0	34	0.0	-16.27	295.62	4.69	-11.58
COC1=CC=C(OCC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929626	0	37	0.0	-16.95	305.89	3.12	-13.83
CC1=CC=CC=C1C=CC(=O)N1C(C)CCS1(=O)=O	REAL250004929627	0	36	0.0	-15.77	294.75	5.02	-10.75
CC1=CC=CC(OCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929628	0	36	0.0	-16.71	297.79	4.51	-12.20
CC1=CC(OCC(=O)N2C(C)CCS2(=O)=O)=CC(C)=C1	REAL250004929629	0	39	0.0	-16.85	319.15	5.17	-11.68
COC1=CC=CC=C1OCC(=O)N1C(C)CCS1(=O)=O	REAL250004929630	0	37	0.0	-19.97	305.65	3.59	-16.38
CC1=CC=C(OCC(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004929631	0	39	0.0	-16.93	314.79	5.05	-11.88
CC1=CC=C(OCCC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929632	0	39	0.0	-14.69	318.68	4.33	-10.36
CCC1=CC=C(OCC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929633	0	39	0.0	-16.24	319.28	5.28	-10.96
CC1CCS(=O)(=O)N1C(=O)COC1=CC=CC=C1C#N	REAL250004929634	0	34	0.0	-21.62	296.61	4.24	-17.38
CSCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929635	0	36	0.0	-16.82	300.89	5.02	-11.80
CC1CCS(=O)(=O)N1C(=O)COC1=CC=C(F)C=C1	REAL250004929636	0	33	0.0	-15.42	282.80	3.90	-11.52
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(Cl)S1	REAL250004929637	0	26	0.0	-13.39	243.61	3.22	-10.17
CC1=CC=CC(C=CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929638	0	36	0.0	-15.54	298.61	5.17	-10.37
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(C)N1C(C)C	REAL250004929639	0	42	0.0	-18.39	311.56	4.96	-13.43
CC(=O)N1CCC(C(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004929640	0	39	0.0	-18.29	303.09	2.35	-15.94
CC1=CC=CC2=NC(C(=O)N3C(C)CCS3(=O)=O)=CN21	REAL250004929641	0	35	0.0	-22.89	289.12	5.19	-17.70
CC1=CC=CC=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004929642	0	35	0.0	-14.47	284.09	4.50	-9.97
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(NC(N)=O)=C1	REAL250004929643	0	35	0.0	-25.42	283.83	-0.77	-26.19
CC1CCS(=O)(=O)N1C(=O)CN1C=CC=CC1=O	REAL250004929644	0	32	0.0	-23.97	271.49	2.60	-21.37
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CCCC2=C1	REAL250004929645	0	36	0.0	-17.11	281.18	4.97	-12.14
CC1=NOC(C)=C1CCC(=O)N1C(C)CCS1(=O)=O	REAL250004929646	0	37	0.0	-15.85	307.20	3.64	-12.21
COCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929647	0	36	0.0	-17.06	289.84	2.86	-14.20
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004929648	0	33	0.0	-18.51	269.20	-0.10	-18.61
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C2CCCC2=C1	REAL250004929649	0	39	0.0	-14.95	312.92	5.93	-9.02
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CC=C1F	REAL250004929650	0	35	0.0	-15.50	294.38	4.86	-10.64
CC1=CC=C(OCC(=O)N2C(C)CCS2(=O)=O)C(C)=C1	REAL250004929651	0	39	0.0	-16.55	317.86	5.22	-11.33
CC(C)OC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929652	0	39	0.0	-16.37	304.78	4.04	-12.33
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC=C2O1	REAL250004929653	0	32	0.0	-19.51	270.12	4.90	-14.61
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CCCCC2=C1	REAL250004929654	0	39	0.0	-16.23	298.39	5.57	-10.66
CC(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004929655	0	38	0.0	-13.15	302.24	5.27	-7.88
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C(CCCC2)S1	REAL250004929656	0	36	0.0	-15.07	290.22	5.21	-9.86
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C(CCC2)S1	REAL250004929657	0	33	0.0	-15.65	272.52	4.63	-11.02
COC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929658	0	35	0.0	-16.13	289.47	3.78	-12.35
CCOC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929659	0	39	0.0	-15.15	318.76	4.25	-10.90
CC1=CC=C(C=CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929660	0	36	0.0	-15.67	298.61	5.17	-10.50
COC(=O)NCC(=O)N1C(C)CCS1(=O)=O	REAL250004929661	0	30	0.0	-16.54	256.83	-1.90	-18.44
CC1CCS(=O)(=O)N1C(=O)CN1CCCS1(=O)=O	REAL250004929662	0	34	0.0	-24.41	289.99	-1.19	-25.60
CCSCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929663	0	32	0.0	-13.39	273.53	3.16	-10.23
CC1CCS(=O)(=O)N1C(=O)CC1=CN2C=CC=CC2=N1	REAL250004929664	0	35	0.0	-22.94	293.51	4.63	-18.31
CCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929665	0	32	0.0	-17.38	266.62	4.10	-13.28
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004929666	0	33	0.0	-25.40	270.28	-0.10	-25.50
CC1CCS(=O)(=O)N1C(=O)C1CCN(C)C(=O)C1	REAL250004929667	0	36	0.0	-18.14	283.45	1.59	-16.55
C=CCOC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929668	0	37	0.0	-15.71	298.93	3.96	-11.75
CC1CCS(=O)(=O)N1C(=O)C1=CN(C)C(=O)C=C1	REAL250004929669	0	32	0.0	-18.41	271.91	1.95	-16.46
CCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1	REAL250004929670	0	32	0.0	-18.17	265.16	1.60	-16.57
CCC1=NNC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929670	1	32	0.0	-17.37	261.33	1.53	-15.84
CC1CCS(=O)(=O)N1C(=O)CCC1CCCO1	REAL250004929671	0	36	0.0	-14.59	285.23	2.13	-12.46
CC1CCS(=O)(=O)N1C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004929672	0	31	0.0	-18.74	277.72	2.13	-16.61
CC1CCS(=O)(=O)N1C(=O)CCC(C)(F)F	REAL250004929673	0	31	0.0	-14.49	261.45	2.71	-11.78
CC1CCS(=O)(=O)N1C(=O)COC1CCCCC1	REAL250004929674	0	39	0.0	-15.10	303.87	3.95	-11.15
CC1CCS(=O)(=O)N1C(=O)CCOCC(F)(F)F	REAL250004929675	0	32	0.0	-14.85	282.43	1.54	-13.31
CC1CCS(=O)(=O)N1C(=O)CCOCC1CCCO1	REAL250004929676	0	40	0.0	-16.50	319.94	1.54	-14.96
COC(=O)N(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004929677	0	33	0.0	-19.08	277.85	1.00	-18.08
CC(=O)C1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929678	0	37	0.0	-18.04	307.93	4.42	-13.62
CC1=NC(C)=C(CC(=O)N2C(C)CCS2(=O)=O)C(=O)N1	REAL250004929679	0	37	0.0	-23.62	306.21	1.27	-22.35
CC1CCS(=O)(=O)N1C(=O)C1=CN(C)C(=O)NC1=O	REAL250004929680	0	32	0.0	-22.72	277.39	-0.75	-23.47
CC1CCS(=O)(=O)N1C(=O)C1=NOC2=C1CCCC2	REAL250004929681	0	35	0.0	-19.48	279.52	3.82	-15.66
CC1CCS(=O)(=O)N1C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004929682	0	29	0.0	-18.22	253.51	3.37	-14.85
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=NN1C	REAL250004929683	0	33	0.0	-16.84	279.85	2.12	-14.72
CC1CCS(=O)(=O)N1C(=O)C1=NNC(C(C)(C)C)=C1	REAL250004929684	0	38	0.0	-17.36	303.38	2.73	-14.63
CC1CCS(=O)(=O)N1C(=O)C1=CC(C(C)(C)C)=NN1	REAL250004929684	1	38	0.0	-17.11	300.19	2.68	-14.43
CC1CCS(=O)(=O)N1C(=O)CC1=NN2C=CC=NC2=N1	REAL250004929685	0	33	0.0	-28.86	284.62	3.93	-24.93
CC1=CC(C)=NN1C(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004929686	0	41	0.0	-16.95	327.99	3.72	-13.23
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929687	0	32	0.0	-16.27	256.11	3.80	-12.47
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004929688	0	35	0.0	-17.38	281.99	5.31	-12.07
CC1CCS(=O)(=O)N1C(=O)CC1=CSC=C1	REAL250004929689	0	29	0.0	-13.67	257.38	2.96	-10.71
COC1=CC=CC=C1C=CC(=O)N1C(C)CCS1(=O)=O	REAL250004929690	0	37	0.0	-17.70	305.56	3.86	-13.84
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(CC#N)=C1	REAL250004929691	0	33	0.0	-21.79	278.01	4.24	-17.55
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1C(C)(C)C	REAL250004929692	0	41	0.0	-20.22	316.15	3.85	-16.37
CC1CCS(=O)(=O)N1C(=O)C1COC2=CC=CC=C2C1	REAL250004929693	0	37	0.0	-15.18	295.51	3.85	-11.33
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=NN1C(C)(C)C	REAL250004929694	0	41	0.0	-19.34	307.44	3.15	-16.19
CCOC(=O)NCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929695	0	36	0.0	-17.11	300.83	-0.32	-17.43
CC1CCS(=O)(=O)N1C(=O)CCSC1=CC=CC=C1	REAL250004929696	0	36	0.0	-14.14	307.59	5.29	-8.85
CCCOC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929697	0	39	0.0	-15.54	307.52	4.17	-11.37
COCCSCC(=O)N1C(C)CCS1(=O)=O	REAL250004929698	0	33	0.0	-14.64	285.53	1.45	-13.19
CC1CCS(=O)(=O)N1C(=O)COC1=CC=CC(C#N)=C1	REAL250004929699	0	34	0.0	-17.98	297.23	4.23	-13.75
CC1CCS(=O)(=O)N1C(=O)CCCC1CCCCC1	REAL250004929700	0	44	0.0	-12.30	331.07	5.77	-6.53
CC1=NC=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929701	0	30	0.0	-15.71	250.21	1.79	-13.92
CC1CCS(=O)(=O)N1C(=O)CCCOC1=CC=CC=C1	REAL250004929702	0	39	0.0	-15.18	318.77	4.42	-10.76
CC(=O)NCCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929703	0	41	0.0	-19.36	332.62	1.72	-17.64
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)N1C	REAL250004929704	0	33	0.0	-18.16	260.42	3.18	-14.98
CC1CCS(=O)(=O)N1C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL250004929705	0	32	0.0	-21.93	270.14	3.40	-18.53
CC1CCS(=O)(=O)N1C(=O)C1=CC=C([N+](=O)[O-])N1C	REAL250004929706	0	32	0.0	-14.75	265.66	4.10	-10.65
COCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929707	0	33	0.0	-19.19	278.77	2.36	-16.83
COC1=CC(CC(=O)N2C(C)CCS2(=O)=O)=CC=C1C	REAL250004929708	0	39	0.0	-15.55	316.99	4.07	-11.48
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=C(C#N)C=C1	REAL250004929709	0	36	0.0	-15.44	309.65	5.22	-10.22
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2OCCC2=C1	REAL250004929710	0	34	0.0	-16.71	270.54	2.98	-13.73
CC1CCS(=O)(=O)N1C(=O)C1=NNC(C2CC2)=C1	REAL250004929711	0	33	0.0	-17.63	275.62	2.42	-15.21
CC1CCS(=O)(=O)N1C(=O)C1=CC(C2CC2)=NN1	REAL250004929711	1	33	0.0	-17.41	269.80	2.30	-15.11
CC(CC(=O)N1C(C)CCS1(=O)=O)CC(C)(C)C	REAL250004929712	0	43	0.0	-12.01	315.37	4.64	-7.37
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(C)N1C	REAL250004929713	0	36	0.0	-19.12	279.83	3.82	-15.30
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CO1	REAL250004929714	0	32	0.0	-14.85	269.55	2.94	-11.91
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CS1	REAL250004929715	0	32	0.0	-13.46	279.03	3.92	-9.54
CC(C)CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929716	0	41	0.0	-15.56	315.95	5.81	-9.75
CSC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929717	0	33	0.0	-15.64	274.74	4.13	-11.51
CC1CCS(=O)(=O)N1C(=O)COCC1=CC=CC=C1	REAL250004929718	0	36	0.0	-16.76	301.82	4.33	-12.43
CC(OCC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929719	0	39	0.0	-30.21	313.31	4.47	-25.74
CC1CCS(=O)(=O)N1C(=O)COC1CCCC1	REAL250004929720	0	36	0.0	-15.36	286.66	3.35	-12.01
CCC(=O)NC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004929721	0	35	0.0	-18.25	283.15	0.29	-17.96
CC1CCS(=O)(=O)N1C(=O)CCN1C=CC=N1	REAL250004929722	0	32	0.0	-17.03	269.80	2.01	-15.02
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C2OCCC2=C1	REAL250004929723	0	37	0.0	-16.03	303.29	3.87	-12.16
CC1CCS(=O)(=O)N1C(=O)CN(C)S(C)(=O)=O	REAL250004929724	0	33	0.0	-17.96	281.70	-1.48	-19.44
CC1CCS(=O)(=O)N1C(=O)CCCNC(=O)C1CC1	REAL250004929725	0	39	0.0	-18.13	320.50	1.74	-16.39
CC(C)SCC(=O)N1C(C)CCS1(=O)=O	REAL250004929726	0	32	0.0	-14.48	270.13	3.01	-11.47
CCCOC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929727	0	39	0.0	-16.66	308.59	4.10	-12.56
CCCCSCC(=O)N1C(C)CCS1(=O)=O	REAL250004929728	0	35	0.0	-14.24	294.86	3.96	-10.28
CC1CCS(=O)(=O)N1C(=O)C1=CC(F)=CC=C1F	REAL250004929729	0	29	0.0	-16.50	253.82	3.36	-13.14
CC1=CC(OCC(=O)N2C(C)CCS2(=O)=O)=NO1	REAL250004929730	0	32	0.0	-19.78	276.22	0.79	-18.99
CON=CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929731	0	36	0.0	-18.17	298.14	3.23	-14.94
CC1CCS(=O)(=O)N1C(=O)CCN1C=CC=CC1=O	REAL250004929732	0	35	0.0	-23.22	292.60	3.10	-20.12
CC1CCS(=O)(=O)N1C(=O)CCCCNC(N)=O	REAL250004929733	0	37	0.0	-20.29	304.06	-1.86	-22.15
CC1CCS(=O)(=O)N1C(=O)CSC(C)(C)C	REAL250004929734	0	35	0.0	-14.42	286.78	3.48	-10.94
CC1=NOC(C)=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004929735	0	34	0.0	-16.37	284.60	2.79	-13.58
CC1CCS(=O)(=O)N1C(=O)CNC(=O)C(C)(C)C	REAL250004929736	0	38	0.0	-17.43	304.74	0.74	-16.69
CC1CCS(=O)(=O)N1C(=O)C1CC(=O)N(C2CC2)C1	REAL250004929737	0	37	0.0	-17.38	296.33	2.47	-14.91
CC(SC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929738	0	36	0.0	-15.24	304.19	5.34	-9.90
CC1CCS(=O)(=O)N1C(=O)C1=C2NN=CC2=CC=C1	REAL250004929739	0	32	0.0	-18.48	268.34	1.95	-16.53
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=CNN=C21	REAL250004929739	1	32	0.0	-26.20	268.60	2.04	-24.16
CC1CCS(=O)(=O)N1C(=O)C1CC1(Cl)Cl	REAL250004929740	0	26	0.0	-12.94	248.03	2.87	-10.07
CSCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929741	0	33	0.0	-18.63	289.83	4.52	-14.11
CCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929742	0	32	0.0	-14.78	269.92	4.19	-10.59
COC1=CC=C(C)C=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004929743	0	39	0.0	-16.83	317.04	4.04	-12.79
CCN1C(C)=CC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004929744	0	39	0.0	-18.72	301.63	4.71	-14.01
CC1CCS(=O)(=O)N1C(=O)CC1CCS(=O)(=O)C1	REAL250004929745	0	35	0.0	-19.89	289.56	-0.31	-20.20
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004929746	0	31	0.0	-16.44	263.90	3.73	-12.71
CCCCCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929747	0	43	0.0	-12.42	336.33	5.71	-6.71
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(N)C([N+](=O)[O-])=C1	REAL250004929748	0	33	0.0	-21.09	274.79	1.87	-19.22
COC1=CC=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929749	0	33	0.0	-18.63	270.25	2.73	-15.90
CCCCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929750	0	40	0.0	-12.40	314.83	4.93	-7.47
CCCCCCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929751	0	46	0.0	-12.44	357.82	6.49	-5.95
COC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004929752	0	36	0.0	-14.70	290.31	4.15	-10.55
CC1CCS(=O)(=O)N1C(=O)CCCC1=CC=CC=C1	REAL250004929753	0	38	0.0	-13.94	310.24	5.61	-8.33
COC(=O)C1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929754	0	35	0.0	-21.42	290.56	3.78	-17.64
CC(C)C1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1	REAL250004929755	0	35	0.0	-17.53	284.22	2.23	-15.30
CC(C)C1=NNC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929755	1	35	0.0	-17.09	280.16	2.07	-15.02
CC1CCS(=O)(=O)N1C(=O)COC1=CC=C(C#N)C=C1	REAL250004929756	0	34	0.0	-17.09	297.21	4.25	-12.84
CCC1=CC=CC=C1OCC(=O)N1C(C)CCS1(=O)=O	REAL250004929757	0	39	0.0	-16.48	318.09	5.30	-11.18
CC1CCS(=O)(=O)N1C(=O)C1=CN2C=CC=CC2=N1	REAL250004929758	0	32	0.0	-23.23	269.19	4.72	-18.51
COC1=CC=CC(OCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929759	0	37	0.0	-18.21	305.88	3.14	-15.07
CCCSCC(=O)N1C(C)CCS1(=O)=O	REAL250004929760	0	32	0.0	-14.32	273.36	3.18	-11.14
CC(C)OC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004929761	0	38	0.0	-17.17	304.92	1.55	-15.62
COC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=N1	REAL250004929762	0	32	0.0	-15.56	262.58	-0.16	-15.72
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC(Cl)=C1	REAL250004929763	0	28	0.0	-14.24	247.25	1.78	-12.46
CC1CCS(=O)(=O)N1C(=O)C1=CNC(C(N)=O)=C1	REAL250004929764	0	31	0.0	-25.73	258.88	-2.19	-27.92
CC1CCS(=O)(=O)N1C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004929765	0	31	0.0	-23.18	278.00	3.08	-20.10
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1OCO2	REAL250004929766	0	32	0.0	-19.31	267.77	1.98	-17.33
CC1CCS(=O)(=O)N1C(=O)C=C(C1CC1)C1CC1	REAL250004929767	0	37	0.0	-13.86	292.81	5.05	-8.81
CC1CCS(=O)(=O)N1C(=O)CCN1C=C(Cl)C=N1	REAL250004929768	0	32	0.0	-15.65	286.87	2.51	-13.14
CC(=CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004929769	0	36	0.0	-14.91	297.15	5.29	-9.62
CC1=NN(C)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929770	0	32	0.0	-16.79	256.91	1.57	-15.22
CCOC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929771	0	36	0.0	-17.04	287.05	3.29	-13.75
CC1CCS(=O)(=O)N1C(=O)CCC1=CN(C)N=C1	REAL250004929772	0	35	0.0	-17.03	291.56	2.61	-14.42
CC1CCS(=O)(=O)N1C(=O)C1=C(Cl)N=CS1	REAL250004929773	0	25	0.0	-15.25	235.66	1.16	-14.09
CC1CCS(=O)(=O)N1C(=O)CNC(=O)CC(C)(C)C	REAL250004929774	0	41	0.0	-16.47	319.50	1.38	-15.09
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C2OCOC2=C1	REAL250004929775	0	35	0.0	-16.65	293.47	2.68	-13.97
COC1=CC=CC(C(C)C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929776	0	39	0.0	-15.34	311.02	3.80	-11.54
CC1CCS(=O)(=O)N1C(=O)CCOCC1=CC=CC=C1	REAL250004929777	0	39	0.0	-15.02	322.77	4.12	-10.90
CC1CCS(=O)(=O)N1C(=O)CN1C=CC2=CC=CC=C21	REAL250004929778	0	36	0.0	-17.09	300.57	5.46	-11.63
CC1=CC=C2OC(C(=O)N3C(C)CCS3(=O)=O)=CC2=C1	REAL250004929779	0	35	0.0	-19.05	291.50	5.58	-13.47
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC=C2N1C	REAL250004929780	0	36	0.0	-18.76	286.02	4.74	-14.02
CC(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004929781	0	38	0.0	-13.10	308.64	5.33	-7.77
CC1CCS(=O)(=O)N1C(=O)CCC1=NC=CS1	REAL250004929782	0	31	0.0	-15.08	273.60	1.94	-13.14
CC(C)CCSCC(=O)N1C(C)CCS1(=O)=O	REAL250004929783	0	38	0.0	-14.09	312.42	4.47	-9.62
CC(C)COC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004929784	0	38	0.0	-28.43	295.00	2.91	-25.52
CC1CCS(=O)(=O)N1C(=O)CC1=CC2=CC=CC=C2O1	REAL250004929785	0	35	0.0	-18.04	295.21	4.55	-13.49
CC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929786	0	32	0.0	-14.52	279.44	3.93	-10.59
CCC1=C(C(=O)N2C(C)CCS2(=O)=O)SC=C1	REAL250004929787	0	32	0.0	-14.16	264.00	4.01	-10.15
CC1CCS(=O)(=O)N1C(=O)C1=CC(C(N)=O)=CS1	REAL250004929788	0	30	0.0	-20.68	262.35	-0.61	-21.29
CC1CCS(=O)(=O)N1C(=O)CS(C)(=O)=O	REAL250004929789	0	28	0.0	-24.32	248.86	-1.97	-26.29
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2NC(=O)OC2=C1	REAL250004929790	0	32	0.0	-20.88	267.50	0.60	-20.28
CCC1=NC(CC(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004929791	0	34	0.0	-16.90	294.24	2.64	-14.26
CC(OCC1CC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929792	0	36	0.0	-14.95	288.10	3.63	-11.32
CC1CCS(=O)(=O)N1C(=O)CC1CCCCC1C	REAL250004929793	0	41	0.0	-12.01	297.67	4.56	-7.45
COCC1=NC(C(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004929794	0	32	0.0	-18.89	281.30	1.05	-17.84
CC1CCS(=O)(=O)N1C(=O)CC(C1CC1)C1CC1	REAL250004929795	0	39	0.0	-11.67	306.95	5.34	-6.33
CCC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929796	0	31	0.0	-14.92	265.15	2.21	-12.71
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC([N+](=O)[O-])=C1	REAL250004929797	0	34	0.0	-16.07	285.37	4.40	-11.67
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(=O)N1	REAL250004929798	0	32	0.0	-26.43	272.73	0.69	-25.74
COCCOCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929799	0	36	0.0	-15.85	296.49	0.34	-15.51
CC(OCC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929800	0	39	0.0	-30.21	313.31	4.47	-25.74
CC1CCS(=O)(=O)N1C(=O)CC(C)(C)C1=CC=CC=C1	REAL250004929801	0	41	0.0	-12.56	312.80	5.58	-6.98
CC(=CC(=O)N1C(C)CCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004929802	0	36	0.0	-14.14	303.65	5.35	-8.79
CC(C)CCOCC(=O)N1C(C)CCS1(=O)=O	REAL250004929803	0	38	0.0	-15.11	302.47	3.38	-11.73
CC1CCS(=O)(=O)N1C(=O)COCCC1=CC=CC=C1	REAL250004929804	0	39	0.0	-15.93	323.36	5.12	-10.81
CC1CCS(=O)(=O)N1C(=O)C1=CSC(C2CC2)=N1	REAL250004929805	0	32	0.0	-17.70	277.51	3.53	-14.17
C=CCCOC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004929806	0	36	0.0	-28.35	287.71	2.78	-25.57
CC1=C2OC(C(=O)N3C(C)CCS3(=O)=O)=CC2=CC=C1	REAL250004929807	0	35	0.0	-19.46	291.54	5.56	-13.90
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2COCC2=C1	REAL250004929808	0	34	0.0	-16.25	271.77	2.38	-13.87
CC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929809	0	28	0.0	-15.16	243.67	1.45	-13.71
CC(CC1=CC=C(F)C=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929810	0	38	0.0	-23.53	303.61	4.67	-18.86
CC(CC1=CC=CC(F)=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929811	0	38	0.0	-23.88	303.62	4.67	-19.21
CC1=CC=C([N+](=O)[O-])C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929812	0	34	0.0	-19.25	286.94	4.51	-14.74
CC1CCS(=O)(=O)N1C(=O)C=CC1=CSC=N1	REAL250004929813	0	29	0.0	-19.70	263.46	1.70	-18.00
CCC1=NC(C)=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929814	0	34	0.0	-14.97	282.16	2.83	-12.14
CC(CC(=O)N1C(C)CCS1(=O)=O)C1CCCCC1	REAL250004929815	0	44	0.0	-11.79	322.08	5.42	-6.37
CC1=NN(C)C(C)=C1C(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004929816	0	41	0.0	-14.92	308.02	3.32	-11.60
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004929817	0	32	0.0	-17.71	267.72	-1.94	-19.65
CC1CCS(=O)(=O)N1C(=O)CC1=CN(C)N=C1	REAL250004929818	0	32	0.0	-17.46	270.14	1.81	-15.65
CCN1N=C(C)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929819	0	35	0.0	-16.71	278.98	2.41	-14.30
CC1=CC=CC(CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929820	0	35	0.0	-14.59	288.73	4.68	-9.91
CC1=CC([N+](=O)[O-])=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929821	0	34	0.0	-14.71	286.92	4.52	-10.19
CC1CCS(=O)(=O)N1C(=O)C1CCCCCC1	REAL250004929822	0	38	0.0	-12.10	278.33	3.97	-8.13
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(C#N)C=C1	REAL250004929823	0	33	0.0	-15.32	288.26	4.42	-10.90
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(F)=C1F	REAL250004929824	0	29	0.0	-17.66	253.71	3.35	-14.31
CC1CCS(=O)(=O)N1C(=O)CC1CCCC(C)C1	REAL250004929825	0	41	0.0	-12.02	308.06	4.91	-7.11
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(F)F)C=C1	REAL250004929826	0	32	0.0	-16.06	268.92	4.05	-12.01
CC(C)C1=NC(C(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004929827	0	34	0.0	-17.08	288.80	3.32	-13.76
CC(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1F	REAL250004929828	0	38	0.0	-14.82	307.28	5.30	-9.52
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC(Cl)=C1	REAL250004929829	0	32	0.0	-14.06	284.06	4.53	-9.53
CC1=NOC(C)=C1C(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004929830	0	37	0.0	-13.58	289.93	3.19	-10.39
CC1=NN2C=CC=NC2=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929831	0	34	0.0	-25.82	291.62	2.72	-23.10
CC1CCS(=O)(=O)N1C(=O)C1CCOC2=CC=CC=C21	REAL250004929832	0	37	0.0	-15.82	295.11	3.61	-12.21
CCC1=CC=C(C(C)C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929833	0	41	0.0	-12.85	324.74	5.95	-6.90
CCSC(C(=O)N1C(C)CCS1(=O)=O)C(C)C	REAL250004929834	0	38	0.0	-13.36	297.68	4.20	-9.16
CC(C)CC(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004929835	0	40	0.0	-11.95	302.44	4.32	-7.63
CCCCCCC(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004929836	0	46	0.0	-11.99	349.78	6.16	-5.83
CC1=CC=C(F)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929837	0	32	0.0	-17.52	268.82	3.96	-13.56
CC1CCS(=O)(=O)N1C(=O)CCN1CCCC1=O	REAL250004929838	0	36	0.0	-20.32	293.45	2.09	-18.23
CC1=CC=C(C)C(CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929839	0	38	0.0	-14.60	305.51	5.17	-9.43
CC(C)CCC(=O)NCC(=O)N1C(C)CCS1(=O)=O	REAL250004929840	0	41	0.0	-17.47	326.87	1.55	-15.92
CC1CCS(=O)(=O)N1C(=O)CC1CC2CCC1C2	REAL250004929841	0	39	0.0	-12.33	292.73	4.63	-7.70
CC1CCS(=O)(=O)N1C(=O)CCCN1C=CC=N1	REAL250004929842	0	35	0.0	-18.13	291.29	2.80	-15.33
CCOCCOC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004929843	0	39	0.0	-30.62	308.88	1.65	-28.97
CC1=CC=C(C(C)C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929844	0	38	0.0	-13.10	303.27	5.18	-7.92
CNC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004929845	0	35	0.0	-18.02	289.64	-0.45	-18.47
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1Cl	REAL250004929846	0	32	0.0	-14.93	271.18	4.18	-10.75
CC1CCS(=O)(=O)N1C(=O)C1=CC=CN(C)C1=O	REAL250004929847	0	32	0.0	-29.68	270.09	2.03	-27.65
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C(F)F)=C1	REAL250004929848	0	32	0.0	-16.61	267.91	3.94	-12.67
CCC(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004929849	0	41	0.0	-12.90	321.36	5.84	-7.06
CC1CCS(=O)(=O)N1C(=O)C1CCC2=CC=CC=C21	REAL250004929850	0	36	0.0	-15.15	288.90	5.01	-10.14
COC(=O)NCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929851	0	33	0.0	-17.37	278.96	-1.25	-18.62
CC(=O)N1CCCC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004929852	0	39	0.0	-20.83	297.45	2.37	-18.46
CC1CCS(=O)(=O)N1C(=O)CN1N=CC2=CC=CC=C21	REAL250004929853	0	35	0.0	-19.68	296.01	3.59	-16.09
CC1=CC=CC=C1CCC(=O)N1C(C)CCS1(=O)=O	REAL250004929854	0	38	0.0	-13.70	304.17	5.30	-8.40
COC(=O)N(C)CCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929855	0	39	0.0	-19.03	320.38	2.15	-16.88
COC(=O)NCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929856	0	36	0.0	-16.99	300.46	-0.45	-17.44
CC1CCS(=O)(=O)N1C(=O)CC1=CCCCC1	REAL250004929857	0	36	0.0	-13.19	283.29	4.26	-8.93
CC1CCS(=O)(=O)N1C(=O)CCCC(C)(C)C	REAL250004929858	0	40	0.0	-12.34	305.56	4.27	-8.07
COC(=O)CSCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929859	0	35	0.0	-17.65	307.32	3.19	-14.46
CCC(CC(=O)N1C(C)CCS1(=O)=O)C(C)C	REAL250004929860	0	40	0.0	-11.54	290.60	3.93	-7.61
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(C2CC2)S1	REAL250004929861	0	32	0.0	-15.22	275.02	3.12	-12.10
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C(=C1)N=NN2C	REAL250004929862	0	34	0.0	-22.66	279.74	1.50	-21.16
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=C1F	REAL250004929863	0	32	0.0	-14.50	262.44	3.77	-10.73
CC1CCS(=O)(=O)N1C(=O)COCC1CCCO1	REAL250004929864	0	37	0.0	-18.69	299.05	1.76	-16.93
CC1CCS(=O)(=O)N1C(=O)C1=COC2=CC=CC=C12	REAL250004929865	0	32	0.0	-18.38	263.81	3.61	-14.77
CC1CCS(=O)(=O)N1C(=O)C1COC2=CC=CC=C21	REAL250004929866	0	34	0.0	-16.64	280.74	2.96	-13.68
CCOC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004929867	0	39	0.0	-16.15	307.08	4.05	-12.10
CC1CCS(=O)(=O)N1C(=O)C=CC1CCOCC1	REAL250004929868	0	37	0.0	-14.74	295.36	2.50	-12.24
CC1CCS(=O)(=O)N1C(=O)CCCS(C)(=O)=O	REAL250004929869	0	34	0.0	-24.22	292.47	-0.64	-24.86
CC1=NN(C)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929870	0	32	0.0	-17.01	258.18	1.49	-15.52
CSC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929871	0	30	0.0	-15.39	266.37	3.68	-11.71
CC(CC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929872	0	38	0.0	-23.39	297.16	4.60	-18.79
CCN1C=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004929873	0	32	0.0	-16.54	261.44	1.75	-14.79
COC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004929874	0	31	0.0	-17.80	256.82	-2.24	-20.04
CC1CCS(=O)(=O)N1C(=O)CCCN1C=CC=CC1=O	REAL250004929875	0	38	0.0	-23.96	314.10	3.90	-20.06
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(Cl)N=C1	REAL250004929876	0	31	0.0	-15.32	279.11	2.66	-12.66
CC1CCS(=O)(=O)N1C(=O)C1=CN2C=NN=C2C=C1	REAL250004929877	0	31	0.0	-19.49	268.16	4.43	-15.06
CC1CCS(=O)(=O)N1C(=O)COC1CCCCC1C	REAL250004929878	0	42	0.0	-14.99	323.66	4.60	-10.39
CC(C)NC(=O)CCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929879	0	41	0.0	-20.13	330.56	1.78	-18.35
CC1CCS(=O)(=O)N1C(=O)CC1CCOCC1	REAL250004929880	0	36	0.0	-13.07	278.30	1.91	-11.16
CC1CCS(=O)(=O)N1C(=O)CCC1=CSC=N1	REAL250004929881	0	31	0.0	-15.72	273.11	1.85	-13.87
CC1=NN=C2C=CC(C(=O)N3C(C)CCS3(=O)=O)=CN12	REAL250004929882	0	34	0.0	-20.14	288.65	4.29	-15.85
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1F	REAL250004929883	0	35	0.0	-15.69	286.43	4.55	-11.14
CC1CCS(=O)(=O)N1C(=O)C1=NC=CC2=CC=CC=C21	REAL250004929884	0	34	0.0	-18.60	276.40	4.88	-13.72
CCNC(=O)CCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929885	0	38	0.0	-20.17	309.93	0.98	-19.19
COC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=C1	REAL250004929886	0	36	0.0	-15.65	289.31	3.13	-12.52
CC1CCS(=O)(=O)N1C(=O)CCC(=O)C1=CC=CC=C1	REAL250004929887	0	37	0.0	-17.52	309.03	4.65	-12.87
CC1CCS(=O)(=O)N1C(=O)C1CC2=CC=CC=C21	REAL250004929888	0	33	0.0	-15.82	272.91	4.51	-11.31
CC1CCS(=O)(=O)N1C(=O)C1CCCC(C)C1	REAL250004929889	0	38	0.0	-24.76	274.64	3.31	-21.45
CC1=NN(C)C=C1CCC(=O)N1C(C)CCS1(=O)=O	REAL250004929890	0	38	0.0	-17.37	311.76	3.14	-14.23
CC(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC(F)=C1	REAL250004929891	0	38	0.0	-13.49	308.64	5.34	-8.15
CC1=NC(CCC(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004929892	0	34	0.0	-15.93	295.06	2.56	-13.37
CC(=CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1C	REAL250004929893	0	39	0.0	-14.96	314.78	5.83	-9.13
CC1CCS(=O)(=O)N1C(=O)COC1CCOCC1	REAL250004929894	0	37	0.0	-16.37	295.06	1.56	-14.81
CCCCC(CC)CC(=O)N1C(C)CCS1(=O)=O	REAL250004929895	0	43	0.0	-11.96	324.95	5.23	-6.73
CC1CCS(=O)(=O)N1C(=O)CC1CCC2=CC=CC=C21	REAL250004929896	0	39	0.0	-13.62	308.71	5.78	-7.84
CC1CCS(=O)(=O)N1C(=O)COC1CCCC(C)C1	REAL250004929897	0	42	0.0	-15.25	322.63	4.65	-10.60
CC1=CC=CC=C1C(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004929898	0	41	0.0	-13.23	319.68	5.80	-7.43
CC1CCS(=O)(=O)N1C(=O)C1CSC2=CC=CC=C21	REAL250004929899	0	34	0.0	-15.61	289.73	4.70	-10.91
CC1CCS(=O)(=O)N1C(=O)C1CCSCC1	REAL250004929900	0	33	0.0	-12.54	268.65	3.20	-9.34
CC(C)N1C=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004929901	0	35	0.0	-19.95	284.58	2.99	-16.96
CC(CC1CCCCC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929902	0	44	0.0	-12.36	325.74	5.37	-6.99
CC1CCS(=O)(=O)N1C(=O)CC1CCC(C)CC1	REAL250004929903	0	41	0.0	-12.06	308.05	4.91	-7.15
CC1=NOC(COCC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004929904	0	34	0.0	-19.78	293.45	-0.06	-19.84
CC(CC1CCCC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929905	0	41	0.0	-11.78	307.12	4.90	-6.88
CCC(CC1CCCC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929906	0	44	0.0	-11.82	320.22	5.48	-6.34
CC1CCS(=O)(=O)N1C(=O)CCC1CCCCO1	REAL250004929907	0	39	0.0	-13.95	303.40	2.96	-10.99
CCC(OC1CCCC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929908	0	42	0.0	-13.24	319.82	4.61	-8.63
CC(OC1CCCCC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929909	0	42	0.0	-14.60	318.56	4.72	-9.88
CC(OC1CCCC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004929910	0	39	0.0	-28.71	295.28	3.39	-25.32
COC1=CC=C(C(C)C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929911	0	39	0.0	-13.65	311.32	3.80	-9.85
CC1CCS(=O)(=O)N1C(=O)C1CC2CCC1O2	REAL250004929912	0	34	0.0	-13.99	259.10	1.62	-12.37
CNC(=O)C1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929913	0	36	0.0	-25.69	292.22	1.41	-24.28
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=CC(F)=C1	REAL250004929914	0	35	0.0	-13.25	286.49	4.63	-8.62
CC1=C(C(=O)N2C(C)CCS2(=O)=O)N=NN1C	REAL250004929915	0	31	0.0	-22.40	255.46	0.68	-21.72
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=CS1	REAL250004929916	0	32	0.0	-12.94	273.90	3.76	-9.18
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C(C=CO2)S1	REAL250004929917	0	29	0.0	-17.66	254.00	2.91	-14.75
CC(CC1=CC=CC=C1F)C(=O)N1C(C)CCS1(=O)=O	REAL250004929918	0	38	0.0	-24.73	297.72	4.52	-20.21
CC1=CC=CC(C(C)C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929919	0	38	0.0	-13.79	302.94	5.18	-8.61
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CSC=C1	REAL250004929920	0	32	0.0	-12.12	272.56	3.56	-8.56
CCOC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=N1	REAL250004929921	0	35	0.0	-15.52	284.54	0.77	-14.75
CCCCSCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929922	0	38	0.0	-13.16	316.53	4.74	-8.42
CC1CCS(=O)(=O)N1C(=O)C=CC1CCCCC1	REAL250004929923	0	39	0.0	-13.80	304.41	4.89	-8.91
CSCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929924	0	35	0.0	-13.44	295.06	3.82	-9.62
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CN(C)C2=CC=C1	REAL250004929925	0	36	0.0	-20.70	295.41	5.01	-15.69
CCCNC(=O)CCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929926	0	41	0.0	-20.07	331.43	1.74	-18.33
CC(=O)C1=CSC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929927	0	31	0.0	-19.43	270.66	3.12	-16.31
CC1=NC(C(=O)N2C(C)CCS2(=O)=O)=C2C=CC=CN12	REAL250004929928	0	35	0.0	-24.87	288.48	5.33	-19.54
CC1CCS(=O)(=O)N1C(=O)CCCOC1=CC=CN=C1	REAL250004929929	0	38	0.0	-16.21	313.65	2.64	-13.57
CC1CCS(=O)(=O)N1C(=O)C1CCC(C)CC1	REAL250004929930	0	38	0.0	-12.48	288.52	4.14	-8.34
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CC=CN2N=C1	REAL250004929931	0	32	0.0	-23.28	262.27	2.89	-20.39
CC1CCS(=O)(=O)N1C(=O)C1CCCCCCC1	REAL250004929932	0	41	0.0	-12.09	287.97	4.38	-7.71
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=CO1	REAL250004929933	0	32	0.0	-15.67	265.92	3.29	-12.38
CC1=CC(F)=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929934	0	32	0.0	-15.06	263.54	3.80	-11.26
CC1CCC(CCC(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929935	0	39	0.0	-14.60	306.49	2.91	-11.69
CCCC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004929936	0	34	0.0	-14.66	286.81	2.98	-11.68
CCCCCCC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004929937	0	43	0.0	-12.27	330.21	5.41	-6.86
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2C=CSC2=C1	REAL250004929938	0	31	0.0	-19.43	267.47	2.43	-17.00
CC1CCS(=O)(=O)N1C(=O)CCC1CCOCC1	REAL250004929939	0	39	0.0	-13.54	300.72	2.62	-10.92
CC1=CC=C(C(C)C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929940	0	35	0.0	-16.19	287.86	4.09	-12.10
CC1CCS(=O)(=O)N1C(=O)CCCC1CCCC1	REAL250004929941	0	41	0.0	-12.37	315.50	5.22	-7.15
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004929942	0	36	0.0	-19.92	294.83	3.62	-16.30
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(F)=C1Cl	REAL250004929943	0	29	0.0	-15.99	262.00	3.76	-12.23
CCCCCC(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004929944	0	43	0.0	-11.98	328.28	5.38	-6.60
CC(C(=O)N1C(C)CCS1(=O)=O)C1CCCC1	REAL250004929945	0	38	0.0	-24.82	280.87	3.46	-21.36
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(F)=C1	REAL250004929946	0	32	0.0	-17.26	268.81	3.97	-13.29
CC1=CSC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929947	0	29	0.0	-14.71	250.43	2.88	-11.83
CC1CCS(=O)(=O)N1C(=O)CC1=CC(F)=CC=C1F	REAL250004929948	0	32	0.0	-14.81	279.19	4.11	-10.70
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C#N)S1	REAL250004929949	0	27	0.0	-14.88	248.16	3.18	-11.70
CC1=CC(C)=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929950	0	32	0.0	-17.69	262.94	4.01	-13.68
CC1CCS(=O)(=O)N1C(=O)C1=CN(CC(N)=O)N=N1	REAL250004929951	0	32	0.0	-33.11	276.87	-2.76	-35.87
C#CCOC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929952	0	35	0.0	-16.93	291.81	3.92	-13.01
C=CCOCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929953	0	36	0.0	-14.14	297.26	2.41	-11.73
CC1CCS(=O)(=O)N1C(=O)C1CC1C1CCCCC1	REAL250004929954	0	42	0.0	-11.67	308.45	5.38	-6.29
CC(C)CC(=O)NCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929955	0	41	0.0	-18.49	326.66	1.51	-16.98
CC1CCS(=O)(=O)N1C(=O)CCC(F)(F)F	REAL250004929956	0	28	0.0	-12.85	246.96	2.19	-10.66
CC1CCS(=O)(=O)N1C(=O)CC1CCCCCC1	REAL250004929957	0	41	0.0	-12.10	299.59	4.67	-7.43
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CN(C)N=C1	REAL250004929958	0	35	0.0	-15.11	288.78	2.31	-12.80
CC1CCS(=O)(=O)N1C(=O)CCC1=COC=C1	REAL250004929959	0	32	0.0	-14.86	269.53	2.78	-12.08
CC1CCS(=O)(=O)N1C(=O)CCC1CCCOC1	REAL250004929960	0	39	0.0	-13.42	300.64	2.63	-10.79
CC1=CC=CN=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929961	0	31	0.0	-19.34	261.34	2.09	-17.25
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2C(=C1)C=NN2C	REAL250004929962	0	34	0.0	-17.45	280.14	2.21	-15.24
CC1CCS(=O)(=O)N1C(=O)CCOC1CCOCC1	REAL250004929963	0	40	0.0	-14.74	316.01	1.36	-13.38
CC1CCS(=O)(=O)N1C(=O)C1C(C)(C)C1(C)C	REAL250004929964	0	38	0.0	-12.90	287.14	3.97	-8.93
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(F)C=C1F	REAL250004929965	0	32	0.0	-14.51	274.10	3.99	-10.52
CC1CCS(=O)(=O)N1C(=O)CCC1CCOC1	REAL250004929966	0	36	0.0	-14.10	282.84	1.82	-12.28
CC1CCS(=O)(=O)N1C(=O)C1=CC(C#N)=CS1	REAL250004929967	0	27	0.0	-14.38	247.46	3.00	-11.38
CC(C)C1=NN(C)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929968	0	38	0.0	-16.56	297.45	2.86	-13.70
CC(C)C1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1C	REAL250004929969	0	38	0.0	-19.66	303.98	3.36	-16.30
COC1=CSC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929970	0	30	0.0	-15.04	257.09	1.93	-13.11
CC(C)CCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929971	0	43	0.0	-12.35	332.39	5.43	-6.92
CC1=CC=C(CCC(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929972	0	35	0.0	-15.19	291.47	3.77	-11.42
COC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004929973	0	32	0.0	-16.15	256.93	1.97	-14.18
CC1CCS(=O)(=O)N1C(=O)COC1CCOC1	REAL250004929974	0	34	0.0	-17.74	277.42	0.74	-17.00
CC1CCS(=O)(=O)N1C(=O)C1CC12CCCC2	REAL250004929975	0	36	0.0	-13.07	280.00	4.31	-8.76
CC1CCS(=O)(=O)N1C(=O)C1CC(F)(F)C1	REAL250004929976	0	29	0.0	-12.30	244.48	2.54	-9.76
CC1CCS(=O)(=O)N1C(=O)C1=C2CCCCC2=NN1C	REAL250004929977	0	39	0.0	-17.60	311.41	3.30	-14.30
CCC(C)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004929978	0	41	0.0	-15.50	313.38	5.69	-9.81
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(Cl)=C1F	REAL250004929979	0	29	0.0	-16.82	263.60	3.78	-13.04
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(F)C=C1F	REAL250004929980	0	32	0.0	-15.04	279.22	4.13	-10.91
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(F)C(F)=C1	REAL250004929981	0	32	0.0	-14.92	280.04	4.14	-10.78
CC1CCS(=O)(=O)N1C(=O)CC1=C(F)C=CC=C1F	REAL250004929982	0	32	0.0	-17.18	278.02	4.07	-13.11
CC1CCS(=O)(=O)N1C(=O)C1CC1CC1=CC=CC=C1	REAL250004929983	0	39	0.0	-13.39	314.67	6.25	-7.14
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC(F)=C1F	REAL250004929984	0	32	0.0	-17.85	279.04	4.12	-13.73
CC(C)CC(C)OCCC(=O)N1C(C)CCS1(=O)=O	REAL250004929985	0	44	0.0	-13.35	342.60	3.93	-9.42
CC1CCS(=O)(=O)N1C(=O)CC1CCCCO1	REAL250004929986	0	36	0.0	-14.52	281.47	2.85	-11.67
CCN(CC)C(=O)CCC(=O)N1C(C)CCS1(=O)=O	REAL250004929987	0	41	0.0	-18.38	326.49	3.23	-15.15
COC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=C1F	REAL250004929988	0	33	0.0	-15.54	271.47	2.43	-13.11
CC1=CC(Cl)=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929989	0	32	0.0	-14.77	273.86	4.24	-10.53
CC1CCS(=O)(=O)N1C(=O)C1=NN(C2CCCC2)C=C1	REAL250004929990	0	39	0.0	-19.09	307.29	4.27	-14.82
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1C1CCCC1	REAL250004929991	0	39	0.0	-16.00	299.59	3.87	-12.13
CC(C)N1N=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929992	0	35	0.0	-16.22	276.80	2.55	-13.67
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CN=C1	REAL250004929993	0	31	0.0	-15.71	262.16	2.23	-13.48
CC1CCS(=O)(=O)N1C(=O)C1CCC(C)(C)CC1	REAL250004929994	0	41	0.0	-12.36	301.69	4.42	-7.94
CC1CCS(=O)(=O)N1C(=O)C1CCNC(=O)C1	REAL250004929995	0	33	0.0	-17.48	264.78	-0.44	-17.92
CCC(CC)N1N=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004929996	0	41	0.0	-15.93	315.95	4.08	-11.85
CC1=NOC(CCC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004929997	0	33	0.0	-15.68	280.37	0.42	-15.26
CC(C)OC1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004929998	0	38	0.0	-17.37	299.69	2.15	-15.22
COC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004929999	0	32	0.0	-18.26	280.18	3.34	-14.92
CC1=CC(F)=C(C(=O)N2C(C)CCS2(=O)=O)C=C1F	REAL250004930000	0	32	0.0	-16.36	274.10	4.00	-12.36
CCC(CC)N1C=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930001	0	41	0.0	-19.55	321.67	4.34	-15.21
CC(C)OC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=N1	REAL250004930002	0	38	0.0	-15.62	304.68	1.70	-13.92
CNC(=O)C1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930003	0	35	0.0	-18.12	287.73	1.36	-16.76
CC(C)C1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930004	0	37	0.0	-17.22	295.53	4.44	-12.78
CC1CCS(=O)(=O)N1C(=O)C1=CN=CC(F)=C1	REAL250004930005	0	28	0.0	-15.13	237.00	1.38	-13.75
CC1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930006	0	31	0.0	-16.12	252.04	1.96	-14.16
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=C1Cl	REAL250004930007	0	32	0.0	-14.42	271.17	4.16	-10.26
CC1CCC(CC(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930008	0	38	0.0	-12.15	291.12	4.27	-7.88
CC1CCC(=CC(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930009	0	36	0.0	-13.96	283.51	4.23	-9.73
CC1CCS(=O)(=O)N1C(=O)CNC(=O)C1=CC=CC=C1	REAL250004930010	0	36	0.0	-18.68	301.75	1.81	-16.87
CC1CCS(=O)(=O)N1C(=O)CCC1=NN=CN1	REAL250004930011	0	31	0.0	-21.27	262.80	2.23	-19.04
CC1CCS(=O)(=O)N1C(=O)CCC1=NNC=N1	REAL250004930011	1	31	0.0	-19.46	263.41	1.85	-17.61
CC1CCS(=O)(=O)N1C(=O)CC1CCSCC1	REAL250004930012	0	36	0.0	-12.62	287.10	3.98	-8.64
CCOC(CC(=O)N1C(C)CCS1(=O)=O)C(C)C	REAL250004930013	0	41	0.0	-13.45	314.85	3.66	-9.79
CC1CCS(=O)(=O)N1C(=O)CN1C=C(C2CC2)N=N1	REAL250004930014	0	35	0.0	-21.15	293.33	2.20	-18.95
CC1=C(C)OC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930015	0	32	0.0	-17.88	264.74	3.93	-13.95
COC(=O)CC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930016	0	34	0.0	-15.55	277.27	2.31	-13.24
C=CCC(CC=C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930017	0	36	0.0	-12.75	290.77	4.05	-8.70
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2SC=CC2=C1	REAL250004930018	0	32	0.0	-16.70	272.80	4.42	-12.28
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C2CC2)S1	REAL250004930019	0	33	0.0	-15.11	278.27	4.91	-10.20
CC1CCS(=O)(=O)N1C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004930020	0	29	0.0	-14.16	258.92	3.65	-10.51
CCC1CCC(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930021	0	36	0.0	-15.05	278.63	3.22	-11.83
CC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1F	REAL250004930022	0	32	0.0	-17.85	267.73	3.93	-13.92
CCN1N=CC=C1C=CC(=O)N1C(C)CCS1(=O)=O	REAL250004930023	0	36	0.0	-16.65	301.58	2.99	-13.66
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=NN1CC(C)C	REAL250004930024	0	41	0.0	-18.96	309.98	3.29	-15.67
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)N=C1	REAL250004930025	0	31	0.0	-17.02	256.86	3.30	-13.72
CC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930026	0	32	0.0	-16.55	269.99	2.98	-13.57
CC1CCS(=O)(=O)N1C(=O)CSCC(F)(F)F	REAL250004930027	0	29	0.0	-15.25	270.78	2.81	-12.44
CCCC(C(=O)N1C(C)CCS1(=O)=O)C(C)C	REAL250004930028	0	40	0.0	-11.94	291.59	4.11	-7.83
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(C)=C1F	REAL250004930029	0	35	0.0	-14.78	282.73	4.41	-10.37
CC(C)N1C=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930030	0	36	0.0	-17.66	280.03	4.06	-13.60
CC1=CC=C(Cl)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930031	0	32	0.0	-15.18	275.47	4.37	-10.81
COC1=NC=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930032	0	32	0.0	-18.66	267.79	0.06	-18.60
CCOC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930033	0	35	0.0	-17.21	284.79	0.64	-16.57
CC(C)[C@H]1CC[C@H](C(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004930034	0	44	0.0	-12.21	322.23	5.30	-6.91
CC1CCS(=O)(=O)N1C(=O)CN(C)C(=O)C1CC1	REAL250004930035	0	36	0.0	-20.51	295.27	2.60	-17.91
CC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1Cl	REAL250004930036	0	32	0.0	-16.26	274.88	4.29	-11.97
CC1CCS(=O)(=O)N1C(=O)CC1(C)CCCCC1	REAL250004930037	0	41	0.0	-11.55	295.19	4.55	-7.00
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004930038	0	35	0.0	-25.16	284.15	4.39	-20.77
CC1CCS(=O)(=O)N1C(=O)C1SCCS1	REAL250004930039	0	28	0.0	-15.95	247.27	2.75	-13.20
CC(C(=O)N1C(C)CCS1(=O)=O)C1CCOCC1	REAL250004930040	0	39	0.0	-24.42	286.44	1.68	-22.74
C=CC(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004930041	0	39	0.0	-13.09	316.73	5.85	-7.24
CC1CCS(=O)(=O)N1C(=O)C1CSCCS1	REAL250004930042	0	31	0.0	-14.47	270.01	3.07	-11.40
CSC(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930043	0	32	0.0	-13.90	267.89	2.82	-11.08
CCN(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004930044	0	40	0.0	-14.63	320.02	5.16	-9.47
CC1=CN2C(C(=O)N3C(C)CCS3(=O)=O)=CN=C2C=C1	REAL250004930045	0	35	0.0	-23.08	281.68	4.07	-19.01
CCCN1C=C(C(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004930046	0	34	0.0	-21.32	282.86	1.81	-19.51
CC1=CC(F)=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930047	0	32	0.0	-13.88	266.29	3.88	-10.00
CC(C)OC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930048	0	38	0.0	-15.16	294.04	3.77	-11.39
CCC(SC)C(=O)N1C(C)CCS1(=O)=O	REAL250004930049	0	32	0.0	-12.67	263.64	2.95	-9.72
CC(C)C1=NC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930050	0	34	0.0	-14.77	286.08	2.81	-11.96
CC1CCS(=O)(=O)N1C(=O)COC1(C)CCC1	REAL250004930051	0	36	0.0	-15.61	284.50	3.10	-12.51
CCCCN1N=CC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930052	0	41	0.0	-18.96	320.24	3.79	-15.17
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(N)=O)O1	REAL250004930053	0	30	0.0	-16.64	261.85	-0.65	-17.29
CC1=C2NC(C(=O)N3C(C)CCS3(=O)=O)=CC2=CC=C1	REAL250004930054	0	36	0.0	-18.11	290.89	4.53	-13.58
CCC(=O)N1CCC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930055	0	39	0.0	-19.64	310.85	2.33	-17.31
CC(C)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930056	0	37	0.0	-15.49	289.76	3.20	-12.29
CC1=C(C2CC2C(=O)N2C(C)CCS2(=O)=O)SC=C1	REAL250004930057	0	36	0.0	-14.32	305.99	5.07	-9.25
CC1CCS(=O)(=O)N1C(=O)CC1CCC(C)(C)CC1	REAL250004930058	0	44	0.0	-11.96	321.22	5.19	-6.77
CC1=CC(Cl)=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930059	0	32	0.0	-13.65	276.60	4.34	-9.31
CC(CCC(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004930060	0	41	0.0	-13.57	324.52	5.95	-7.62
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1OC(=O)N2	REAL250004930061	0	32	0.0	-22.58	273.45	0.78	-21.80
CCOC(=O)NCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930062	0	39	0.0	-16.75	322.33	0.48	-16.27
CC1CCS(=O)(=O)N1C(=O)CC1CCCCC1(C)C	REAL250004930063	0	44	0.0	-11.92	313.95	4.94	-6.98
CC1CCS(=O)(=O)N1C(=O)CC1CSCCS1	REAL250004930064	0	34	0.0	-13.89	289.77	3.88	-10.01
CC1CCS(=O)(=O)N1C(=O)C1=C2CCCCN2N=C1	REAL250004930065	0	36	0.0	-19.47	278.68	2.52	-16.95
CC1=NC(C(=O)N2C(C)CCS2(=O)=O)=C(C)S1	REAL250004930066	0	31	0.0	-17.08	264.70	2.81	-14.27
CCC1=C(C(=O)N2C(C)CCS2(=O)=O)SC=N1	REAL250004930067	0	31	0.0	-14.49	260.21	2.06	-12.43
CCCC1CC(C(=O)N2C(C)CCS2(=O)=O)CCO1	REAL250004930068	0	42	0.0	-12.90	314.40	3.42	-9.48
CC1CCS(=O)(=O)N1C(=O)CCCC1=CSC=C1	REAL250004930069	0	35	0.0	-13.56	300.28	4.54	-9.02
CC(=O)C1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930070	0	34	0.0	-23.74	275.43	3.56	-20.18
CC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930071	0	34	0.0	-17.13	275.22	3.52	-13.61
CCC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930072	0	37	0.0	-16.97	297.82	4.40	-12.57
CC(=O)CCCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930073	0	42	0.0	-17.50	338.03	4.84	-12.66
CC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(F)=C1	REAL250004930074	0	34	0.0	-18.20	287.80	3.67	-14.53
CC1=CC=NC=C1C=CC(=O)N1C(C)CCS1(=O)=O	REAL250004930075	0	35	0.0	-17.23	289.94	3.25	-13.98
COC(=O)C1=CN=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930076	0	33	0.0	-15.42	286.04	1.40	-14.02
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC(C2CC2)=C1	REAL250004930077	0	35	0.0	-15.72	280.14	3.41	-12.31
CC1CCS(=O)(=O)N1C(=O)C1CCCCS1	REAL250004930078	0	33	0.0	-14.40	268.50	3.33	-11.07
CCC(C)CCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930079	0	43	0.0	-12.36	329.13	5.31	-7.05
CC1CCS(=O)(=O)N1C(=O)CN(C)C1CCSC1	REAL250004930080	0	38	0.0	-13.77	300.17	1.77	-12.00
CC1CCS(=O)(=O)N1C(=O)C[N@H+](C)C1CCSC1	REAL250004930080	1	39	1.0	-39.53	302.17	3.98	-35.55
CC1CCS(=O)(=O)N1C(=O)C[N@@H+](C)C1CCSC1	REAL250004930080	1	39	1.0	-39.39	302.39	3.97	-35.42
CC1=CC(C)=C(CC(=O)N2C(C)CCS2(=O)=O)C(C)=C1	REAL250004930081	0	41	0.0	-14.57	322.85	5.72	-8.85
COCCCOCC(=O)N1C(C)CCS1(=O)=O	REAL250004930082	0	36	0.0	-16.91	297.08	1.16	-15.75
CCCCCC(CC)C(=O)N1C(C)CCS1(=O)=O	REAL250004930083	0	43	0.0	-12.00	322.03	5.21	-6.79
CC1=CC=C(CC(C)C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930084	0	41	0.0	-23.32	318.61	5.28	-18.04
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(Cl)=N1	REAL250004930085	0	28	0.0	-17.28	252.28	3.05	-14.23
CC1CCS(=O)(=O)N1C(=O)C1CCC(=O)C(C)C1	REAL250004930086	0	37	0.0	-14.21	288.99	3.35	-10.86
CC1CCS(=O)(=O)N1C(=O)C1=NN(C(F)F)C=C1	REAL250004930087	0	29	0.0	-19.97	256.99	1.78	-18.19
C=CCCOCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930088	0	42	0.0	-13.43	340.17	3.98	-9.45
CCC(C)N1N=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004930089	0	41	0.0	-19.81	324.31	4.32	-15.49
CC1CCS(=O)(=O)N1C(=O)C(F)CC1=CC=CC=C1	REAL250004930090	0	35	0.0	-15.42	294.08	4.82	-10.60
COCCCC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930091	0	38	0.0	-13.47	299.38	2.14	-11.33
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CC2=C[NH+]=CN21	REAL250004930092	0	36	1.0	-41.39	292.38	5.44	-35.95
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CC2=CN=CN21	REAL250004930092	1	35	0.0	-17.34	287.17	5.03	-12.31
CC1CCS(=O)(=O)N1C(=O)CSC1=NN=NN1C	REAL250004930093	0	31	0.0	-19.04	280.69	0.64	-18.40
CC1CCS(=O)(=O)N1C(=O)CN1CCC2=CC=CC=C21	REAL250004930094	0	38	0.0	-15.16	301.65	3.22	-11.94
CC1CCS(=O)(=O)N1C(=O)CN(C)C1=CC=CC=C1	REAL250004930095	0	37	0.0	-15.16	297.95	4.23	-10.93
CSC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=N1	REAL250004930096	0	32	0.0	-15.35	273.88	2.51	-12.84
CCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1CC	REAL250004930097	0	41	0.0	-16.06	312.73	5.64	-10.42
CC1=CC(CCC(=O)N2C(C)CCS2(=O)=O)=CC(C)=C1	REAL250004930098	0	41	0.0	-13.99	331.61	6.15	-7.84
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(=O)N1	REAL250004930099	0	32	0.0	-22.34	273.27	0.69	-21.65
CCCC(CCC)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930100	0	43	0.0	-11.84	320.87	5.11	-6.73
CC1CCS(=O)(=O)N1C(=O)CCCC(F)(F)F	REAL250004930101	0	31	0.0	-13.94	268.46	2.97	-10.97
CCCC(=CC(=O)N1C(C)CCS1(=O)=O)CCC	REAL250004930102	0	41	0.0	-13.28	319.99	5.34	-7.94
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004930103	0	33	0.0	-21.82	271.99	1.51	-20.31
CC1CCS(=O)(=O)N1C(=O)C1CCC(=O)CC1C	REAL250004930104	0	37	0.0	-14.07	286.62	3.10	-10.97
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2N=S=NC2=C1	REAL250004930105	0	30	0.0	-18.57	260.32	1.38	-17.19
CC1CCS(=O)(=O)N1C(=O)C=C1CCSCC1	REAL250004930106	0	34	0.0	-13.49	278.36	3.83	-9.66
CSC(C)CCC(=O)N1C(C)CCS1(=O)=O	REAL250004930107	0	35	0.0	-13.97	289.81	3.58	-10.39
COC1=C(C)C=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004930108	0	39	0.0	-16.25	308.27	4.05	-12.20
CC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=N1	REAL250004930109	0	33	0.0	-16.33	270.77	1.74	-14.59
CC1=NC(C)=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930110	0	31	0.0	-17.64	258.00	0.55	-17.09
CC1CCS(=O)(=O)N1C(=O)CN1N=CN(C)C1=O	REAL250004930111	0	32	0.0	-25.82	275.93	2.44	-23.38
CC1=CC=CC(C)=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930112	0	38	0.0	-14.45	301.49	5.05	-9.40
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC=C1CC#N	REAL250004930113	0	36	0.0	-17.57	303.92	4.90	-12.67
CCC1=NN(C)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930114	0	35	0.0	-16.76	279.65	2.22	-14.54
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=NN1C(C)C	REAL250004930115	0	38	0.0	-19.25	297.59	2.93	-16.32
CC1=CC(C=CC(=O)N2C(C)CCS2(=O)=O)=CC(C)=C1	REAL250004930116	0	39	0.0	-15.70	319.96	5.82	-9.88
COCC(=O)N(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930117	0	36	0.0	-23.47	298.22	1.25	-22.22
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CN=C1	REAL250004930118	0	34	0.0	-15.13	283.63	3.05	-12.08
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CN=C2C=C1	REAL250004930119	0	34	0.0	-19.50	277.00	3.42	-16.08
COC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1F	REAL250004930120	0	33	0.0	-20.13	276.70	2.60	-17.53
CC1CCS(=O)(=O)N1C(=O)C1CCCC(C)(C)C1	REAL250004930121	0	41	0.0	-12.24	300.31	4.45	-7.79
CC1CCS(=O)(=O)N1C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004930122	0	32	0.0	-18.67	278.00	1.55	-17.12
CC1CCS(=O)(=O)N1C(=O)CCC1=CN=CC(F)=C1	REAL250004930123	0	34	0.0	-14.09	290.06	3.11	-10.98
CC1CCS(=O)(=O)N1C(=O)C1CCC2CCCCC2C1	REAL250004930124	0	45	0.0	-11.29	318.20	5.80	-5.49
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004930125	0	29	0.0	-13.26	258.34	3.64	-9.62
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CN=CN2C=C1	REAL250004930126	0	32	0.0	-18.78	274.20	4.63	-14.15
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004930126	1	33	1.0	-43.25	277.63	5.12	-38.13
COC(=O)N[C@@H](C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930127	0	33	0.0	-16.65	272.86	-1.01	-17.66
CC1CCS(=O)(=O)N1C(=O)CCCSC(C)(C)C	REAL250004930128	0	41	0.0	-13.70	329.90	5.02	-8.68
CC1CCS(=O)(=O)N1C(=O)C1=CN=CC2=CC=CC=C21	REAL250004930129	0	34	0.0	-20.56	280.60	3.66	-16.90
CC(C(=O)N1C(C)CCS1(=O)=O)=C1CCCC1	REAL250004930130	0	36	0.0	-13.52	281.32	4.25	-9.27
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=NC=C1	REAL250004930131	0	34	0.0	-14.88	283.68	3.06	-11.82
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CC=N1	REAL250004930132	0	34	0.0	-16.26	283.00	3.06	-13.20
CC1=CC=C2OC(C(=O)N3C(C)CCS3(=O)=O)=CC2=N1	REAL250004930133	0	34	0.0	-20.41	286.58	3.69	-16.72
C=C(C)C(CC(=O)N1C(C)CCS1(=O)=O)OCC	REAL250004930134	0	39	0.0	-13.70	314.43	3.67	-10.03
CCC(CC)C(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930135	0	40	0.0	-24.16	286.15	3.33	-20.83
CC1=C(CCC(=O)N2C(C)CCS2(=O)=O)C=NN1C	REAL250004930136	0	38	0.0	-17.14	309.07	3.02	-14.12
COC1CCC(CC(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004930137	0	42	0.0	-13.40	317.60	3.44	-9.96
CC1CCS(=O)(=O)N1C(=O)C1CCOC(C)C1	REAL250004930138	0	36	0.0	-13.37	278.33	1.96	-11.41
CC1=C(C=CC(=O)N2C(C)CCS2(=O)=O)C=NN1C	REAL250004930139	0	36	0.0	-19.76	298.86	2.78	-16.98
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2C(=C1)N=CN2C	REAL250004930140	0	34	0.0	-23.80	279.04	3.57	-20.23
CCC1=CC=C(C=CC(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930141	0	36	0.0	-18.19	303.06	4.30	-13.89
CC1CCS(=O)(=O)N1C(=O)C1=CC=[N+]([O-])C=C1	REAL250004930142	0	29	0.0	-22.60	242.11	1.76	-20.84
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC(N(C)C)=C1	REAL250004930143	0	36	0.0	-16.95	284.49	2.93	-14.02
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2N=CNC2=N1	REAL250004930144	0	31	0.0	-20.20	260.95	3.32	-16.88
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2N=CN=C2N1	REAL250004930144	1	31	0.0	-20.45	269.16	2.03	-18.42
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NNN=C2N=C1	REAL250004930145	0	30	0.0	-18.41	250.66	-0.38	-18.79
CC(C)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930146	0	35	0.0	-14.77	289.44	4.76	-10.01
COC(=O)C1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930147	0	34	0.0	-18.13	285.75	1.84	-16.29
CC1CCS(=O)(=O)N1C(=O)CCC(=O)C1=CC=CN=C1	REAL250004930148	0	36	0.0	-17.56	304.03	2.89	-14.67
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(N(C)C)C=N1	REAL250004930149	0	36	0.0	-17.99	287.93	3.06	-14.93
CC1=NC(C)=C(C(=O)N2C(C)CCS2(=O)=O)N=C1C	REAL250004930150	0	36	0.0	-20.18	295.19	1.31	-18.87
CC1CCS(=O)(=O)N1C(=O)C1CC12CCOC2	REAL250004930151	0	34	0.0	-13.32	271.29	1.73	-11.59
CC1CCS(=O)(=O)N1C(=O)C1=C2SC=CC2=CC=C1	REAL250004930152	0	32	0.0	-18.20	278.31	4.59	-13.61
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC([N+](=O)[O-])=C1	REAL250004930153	0	34	0.0	-17.83	295.54	4.69	-13.14
CCC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930154	0	38	0.0	-14.20	310.29	5.46	-8.74
CC1=C(C(=O)N2C(C)CCS2(=O)=O)OC(C2CC2)=N1	REAL250004930155	0	35	0.0	-17.96	289.29	2.28	-15.68
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C2COCC2=C1	REAL250004930156	0	37	0.0	-15.43	303.30	3.32	-12.11
CC(CCC(C)(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930157	0	43	0.0	-24.39	314.07	4.09	-20.30
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2N=NN(C)C2=C1	REAL250004930158	0	34	0.0	-19.00	278.86	1.64	-17.36
CC1CCS(=O)(=O)N1C(=O)CC1CCOC(C)(C)C1	REAL250004930159	0	42	0.0	-12.95	313.05	3.06	-9.89
CC1CCS(=O)(=O)N1C(=O)CNC(=O)C1=CC=CO1	REAL250004930160	0	33	0.0	-18.64	285.98	-0.19	-18.83
CC1CCS(=O)(=O)N1C(=O)CN1CCOCC1	REAL250004930161	0	35	0.0	-14.15	273.87	-1.02	-15.17
CCC(C(=O)N1C(C)CCS1(=O)=O)[NH+](CC)CC	REAL250004930162	0	43	1.0	-31.02	301.76	4.00	-27.02
CCC(C(=O)N1C(C)CCS1(=O)=O)N(CC)CC	REAL250004930162	1	42	0.0	-12.81	301.86	2.24	-10.57
CC1CCS(=O)(=O)N1C(=O)C1=COC(C(N)=O)=C1	REAL250004930163	0	30	0.0	-21.78	256.38	-1.97	-23.75
CC1CCS(=O)(=O)N1C(=O)C1CC2(CC(C#N)C2)C1	REAL250004930164	0	37	0.0	-18.77	299.25	4.52	-14.25
CCC1CC(CC(=O)N2C(C)CCS2(=O)=O)CCO1	REAL250004930165	0	42	0.0	-12.85	320.25	3.50	-9.35
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C=CNC2=N1	REAL250004930166	0	32	0.0	-19.76	266.58	3.71	-16.05
CC1CCS(=O)(=O)N1C(=O)C1=CC(=O)NC(Cl)=C1	REAL250004930167	0	29	0.0	-17.31	268.87	0.51	-16.80
CC1=NSC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930168	0	28	0.0	-13.79	244.26	1.52	-12.27
COC(=O)C1=NOC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930169	0	31	0.0	-17.03	274.92	2.27	-14.76
CCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1C	REAL250004930170	0	35	0.0	-19.98	285.90	2.85	-17.13
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NC=CN=C2N=C1	REAL250004930171	0	32	0.0	-23.60	266.88	0.59	-23.01
CC1CCS(=O)(=O)N1C(=O)C1COCCN1C	REAL250004930172	0	35	0.0	-14.99	268.99	-1.24	-16.23
CC1CCS(=O)(=O)N1C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004930173	0	32	0.0	-21.48	278.73	1.57	-19.91
C#CCCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930174	0	36	0.0	-14.12	299.11	4.66	-9.46
CC1CCS(=O)(=O)N1C(=O)C1CC(C)CC(C)C1	REAL250004930175	0	41	0.0	-12.42	309.41	4.74	-7.68
CC1CCS(=O)(=O)N1C(=O)C1CCC(C)(C)C1	REAL250004930176	0	38	0.0	-12.53	289.61	4.04	-8.49
CCCN1C=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930177	0	35	0.0	-16.12	282.94	2.50	-13.62
C[C@H](C(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004930178	0	35	0.0	-25.83	275.19	3.84	-21.99
C[C@@H](C(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004930179	0	35	0.0	-12.93	280.14	4.56	-8.37
CCC1CC(C(=O)N2C(C)CCS2(=O)=O)CCO1	REAL250004930180	0	39	0.0	-12.93	292.90	2.64	-10.29
CC(C)CN1C=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930181	0	38	0.0	-15.76	298.30	3.32	-12.44
CC(C)OCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930182	0	38	0.0	-13.95	304.63	2.58	-11.37
CC1=NN(C(C)(C)C)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930183	0	41	0.0	-16.94	317.77	3.51	-13.43
CC(C)OC1=CN=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930184	0	37	0.0	-14.55	304.39	1.12	-13.43
CC1CCS(=O)(=O)N1C(=O)C1=NN2CCCOC2=C1	REAL250004930185	0	34	0.0	-20.55	277.60	0.69	-19.86
CC1CCS(=O)(=O)N1C(=O)C1CC2=CC=CC=C2C1	REAL250004930186	0	36	0.0	-13.32	283.05	5.22	-8.10
COC1(CC(=O)N2C(C)CCS2(=O)=O)CCC1	REAL250004930187	0	36	0.0	-14.17	280.45	1.89	-12.28
CC1CCS(=O)(=O)N1C(=O)C1CCCOC1C	REAL250004930188	0	36	0.0	-27.89	265.56	2.02	-25.87
CC(=O)C(C)(C)CCC(=O)N1C(C)CCS1(=O)=O	REAL250004930189	0	39	0.0	-17.90	303.49	3.26	-14.64
CC1=CSC(C(=O)N2C(C)CCS2(=O)=O)=C1Cl	REAL250004930190	0	29	0.0	-14.57	260.18	3.72	-10.85
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004930191	0	39	0.0	-15.57	300.49	5.72	-9.85
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CC=N1	REAL250004930192	0	34	0.0	-16.26	283.00	3.06	-13.20
CC1CCS(=O)(=O)N1C(=O)C1=CC(Cl)=CS1	REAL250004930193	0	26	0.0	-12.97	243.48	3.10	-9.87
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=NC=N1	REAL250004930194	0	33	0.0	-16.48	277.95	2.85	-13.63
CC1=CN2C=CN=C(C(=O)N3C(C)CCS3(=O)=O)C2=N1	REAL250004930195	0	34	0.0	-25.12	284.04	3.95	-21.17
CC1CCS(=O)(=O)N1C(=O)C1=CSC(Cl)=C1	REAL250004930196	0	26	0.0	-13.51	243.40	2.81	-10.70
CC1CCS(=O)(=O)N1C(=O)CCCCC1=NNN=C1	REAL250004930197	0	37	0.0	-16.35	305.58	1.45	-14.90
CC1CCS(=O)(=O)N1C(=O)CCCCC1=CNN=N1	REAL250004930197	1	37	0.0	-20.19	305.68	1.53	-18.66
COC1CCC(C(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004930198	0	39	0.0	-13.25	300.16	2.52	-10.73
CCN1C=C(CC(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930199	0	35	0.0	-17.26	291.75	2.68	-14.58
CC(C)N1C=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930200	0	35	0.0	-18.57	279.97	2.26	-16.31
CC1CCS(=O)(=O)N1C(=O)C1CCCC(C(N)=O)C1	REAL250004930201	0	39	0.0	-28.17	289.89	-0.63	-28.80
CCC1=CC=CC=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930202	0	38	0.0	-14.23	303.13	5.16	-9.07
CC1CCS(=O)(=O)N1C(=O)C1=NOC2=C1CCCCC2	REAL250004930203	0	38	0.0	-18.85	292.43	4.30	-14.55
CC(=O)[C@@H]1C[C@H](C(=O)N2C(C)CCS2(=O)=O)C1(C)C	REAL250004930204	0	40	0.0	-15.14	294.87	4.99	-10.15
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CN1	REAL250004930205	0	31	0.0	-16.03	262.14	2.41	-13.62
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004930206	0	32	0.0	-22.28	276.54	4.96	-17.32
CC(=O)N1CC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930207	0	33	0.0	-17.15	272.80	0.92	-16.23
COCCN1N=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930208	0	36	0.0	-15.95	289.99	0.86	-15.09
CC[C@H]1CC[C@H](C(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004930209	0	41	0.0	-12.29	305.74	4.83	-7.46
CC(C)C1(C)CC1C(=O)N1C(C)CCS1(=O)=O	REAL250004930210	0	38	0.0	-12.77	290.48	4.16	-8.61
COCCN1C=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930211	0	36	0.0	-19.47	299.54	1.54	-17.93
COC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1C	REAL250004930212	0	33	0.0	-20.04	268.14	-0.03	-20.07
CCN1N=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930213	0	32	0.0	-16.10	257.04	1.82	-14.28
CC1CCS(=O)(=O)N1C(=O)C1=CC([N+](=O)[O-])=NN1C	REAL250004930214	0	31	0.0	-18.17	265.46	2.67	-15.50
CC1CCS(=O)(=O)N1C(=O)C1=CCCCCC1	REAL250004930215	0	36	0.0	-13.43	277.54	3.95	-9.48
CC1CCS(=O)(=O)N1C(=O)CCN1C=CN=N1	REAL250004930216	0	31	0.0	-19.57	263.59	0.77	-18.80
CCCCN1C=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=N1	REAL250004930217	0	41	0.0	-16.24	322.42	3.87	-12.37
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CC=CC2=NN1C	REAL250004930218	0	35	0.0	-19.75	294.51	3.08	-16.67
CC1CCS(=O)(=O)N1C(=O)C1CCN(C)C1=O	REAL250004930219	0	33	0.0	-20.91	269.13	0.83	-20.08
CC1CCS(=O)(=O)N1C(=O)C1CCCC1(C)C	REAL250004930220	0	38	0.0	-11.84	280.38	3.87	-7.97
CC(=O)CC(C)(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930221	0	39	0.0	-15.97	295.88	3.52	-12.45
CC1CCS(=O)(=O)N1C(=O)C1=C2C=NC=CN2N=C1	REAL250004930222	0	31	0.0	-19.53	257.27	1.06	-18.47
CC1=C(C(=O)N2C(C)CCS2(=O)=O)OC(CC2CC2)=N1	REAL250004930223	0	38	0.0	-17.17	311.12	2.88	-14.29
CCOC1CC(CC(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930224	0	39	0.0	-14.51	310.52	3.05	-11.46
CC1CCS(=O)(=O)N1C(=O)C1=NNC2=C1CCCCC2	REAL250004930225	0	39	0.0	-18.49	295.98	3.14	-15.35
COC1=NC=C(C=CC(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930226	0	35	0.0	-17.51	299.10	-0.78	-18.29
COCC1=CC=CC(CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930227	0	39	0.0	-15.61	322.39	3.74	-11.87
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=NN1C	REAL250004930228	0	35	0.0	-16.19	289.06	2.37	-13.82
CCC1=NC(C(=O)N2C(C)CCS2(=O)=O)=CO1	REAL250004930229	0	31	0.0	-17.52	261.21	0.75	-16.77
CCOC1=NC(C(=O)N2C(C)CCS2(=O)=O)=CO1	REAL250004930230	0	32	0.0	-19.20	272.51	-0.29	-19.49
C[C@H](OCC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930231	0	39	0.0	-16.12	315.35	5.08	-11.04
CC1CCS(=O)(=O)N1C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL250004930232	0	36	0.0	-20.07	300.27	2.39	-17.68
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(Cl)=N1	REAL250004930233	0	31	0.0	-16.27	268.89	2.40	-13.87
CC1CCS(=O)(=O)N1C(=O)CC1C=CCCC1	REAL250004930234	0	36	0.0	-12.84	279.49	4.19	-8.65
CCCCCCN(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930235	0	45	0.0	-13.03	344.80	3.22	-9.81
CCCCCC[N@H+](C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930235	1	46	1.0	-36.04	346.70	5.49	-30.55
CCCCCC[N@@H+](C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930235	1	46	1.0	-36.04	346.62	5.49	-30.55
CC1CCCC1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930236	0	38	0.0	-12.05	285.02	4.09	-7.96
CC1CCS(=O)(=O)N1C(=O)CCC(=O)C1=CC=CC=N1	REAL250004930237	0	36	0.0	-18.07	305.51	3.02	-15.05
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=C1	REAL250004930238	0	35	0.0	-12.96	280.20	4.53	-8.43
CCOC1=CN=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930239	0	34	0.0	-14.51	284.25	0.20	-14.31
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004930240	0	30	0.0	-13.86	271.98	3.87	-9.99
CCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CN(C)C1=O	REAL250004930241	0	38	0.0	-18.25	314.20	3.38	-14.87
CC1CCS(=O)(=O)N1C(=O)CC1CC1(Cl)Cl	REAL250004930242	0	29	0.0	-13.66	269.77	3.60	-10.06
CC1=CC(C)=NC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930243	0	34	0.0	-17.16	278.52	3.88	-13.28
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C(C=N1)CCCC2	REAL250004930244	0	38	0.0	-16.63	298.17	5.13	-11.50
CC1=C(C#N)C=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930245	0	33	0.0	-15.18	277.47	4.11	-11.07
CC1CCS(=O)(=O)N1C(=O)C1CCCC(F)(F)C1	REAL250004930246	0	35	0.0	-14.18	278.79	3.64	-10.54
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C#N	REAL250004930247	0	33	0.0	-18.03	275.74	3.96	-14.07
CC1CCS(=O)(=O)N1C(=O)C1=C2N=NN(C)C2=NC=C1	REAL250004930248	0	33	0.0	-22.38	279.72	1.05	-21.33
CC1CC(C)C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930249	0	36	0.0	-15.13	272.76	2.98	-12.15
CC1CCS(=O)(=O)N1C(=O)COC1=CSC=C1	REAL250004930250	0	30	0.0	-16.07	267.21	2.81	-13.26
CC1CCS(=O)(=O)N1C(=O)C1CC1C1=CC=CC(F)=C1	REAL250004930251	0	36	0.0	-14.78	293.74	5.31	-9.47
CC1CCS(=O)(=O)N1C(=O)C1CC[NH+](C2CC2)CC1	REAL250004930252	0	42	1.0	-37.06	315.69	4.76	-32.30
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004930253	0	29	0.0	-15.62	251.95	2.73	-12.89
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(Cl)S1	REAL250004930254	0	29	0.0	-13.33	274.59	3.75	-9.58
CC1=C(Cl)C=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930255	0	32	0.0	-14.15	272.68	4.29	-9.86
CC1CCS(=O)(=O)N1C(=O)C1CCCOCC1	REAL250004930256	0	36	0.0	-25.30	261.61	0.82	-24.48
CC1=C(C)SC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930257	0	31	0.0	-18.83	262.28	1.94	-16.89
CC1CCS(=O)(=O)N1C(=O)C1CCCC2=NN(C)C=C21	REAL250004930258	0	39	0.0	-17.18	306.32	3.31	-13.87
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=C(C#N)O1	REAL250004930259	0	30	0.0	-14.59	257.01	2.54	-12.05
CC1CCS(=O)(=O)N1C(=O)CC1CCC(F)(F)C1	REAL250004930260	0	35	0.0	-13.97	283.68	3.85	-10.12
CC1CCS(=O)(=O)N1C(=O)CCCC1CCOCC1	REAL250004930261	0	42	0.0	-13.57	322.22	3.39	-10.18
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C2CCC2)=C1	REAL250004930262	0	39	0.0	-15.70	301.49	5.66	-10.04
COC(C(=O)N1C(C)CCS1(=O)=O)C1=CN(C)N=C1	REAL250004930263	0	36	0.0	-16.70	295.29	1.81	-14.89
CC(=O)C1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=C1C	REAL250004930264	0	37	0.0	-15.99	288.15	4.45	-11.54
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1CC(F)F	REAL250004930265	0	32	0.0	-16.79	265.54	2.03	-14.76
CC1CCS(=O)(=O)N1C(=O)C1CCC(F)(F)C1	REAL250004930266	0	32	0.0	-13.32	262.55	3.06	-10.26
CC1=NC(CC(=O)N2C(C)CCS2(=O)=O)=C(C)S1	REAL250004930267	0	34	0.0	-17.18	293.65	2.42	-14.76
CC1=CSC(CCC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930268	0	34	0.0	-15.31	295.40	2.54	-12.77
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=NC=C2N=C1	REAL250004930269	0	33	0.0	-16.47	271.92	1.70	-14.77
CCC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CO1	REAL250004930270	0	32	0.0	-15.77	257.71	2.83	-12.94
CC1C(C(=O)N2C(C)CCS2(=O)=O)C1C1=CC=CC=C1	REAL250004930271	0	39	0.0	-13.97	312.54	5.84	-8.13
CC1CCS(=O)(=O)N1C(=O)CC(C)(C)C(F)(F)F	REAL250004930272	0	34	0.0	-11.73	275.52	3.17	-8.56
CC1CCS(=O)(=O)N1C(=O)C1=NN(CC(F)F)C=C1	REAL250004930273	0	32	0.0	-21.70	276.50	2.84	-18.86
CC1CCS(=O)(=O)N1C(=O)C1=COC(C2CCC2)=N1	REAL250004930274	0	35	0.0	-17.41	287.73	2.08	-15.33
CC1CCS(=O)(=O)N1C(=O)CC1CCCOC1	REAL250004930275	0	36	0.0	-13.71	278.22	1.93	-11.78
CC1CCS(=O)(=O)N1C(=O)CCC1=CN=CC=N1	REAL250004930276	0	33	0.0	-16.46	277.78	1.19	-15.27
CC1CCS(=O)(=O)N1C(=O)C1CCC2=C(C1)N(C)N=C2	REAL250004930277	0	39	0.0	-15.98	307.54	3.27	-12.71
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@@H]1C1=CC=CC(F)=C1	REAL250004930278	0	36	0.0	-14.77	301.62	5.38	-9.39
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CN1C	REAL250004930279	0	33	0.0	-18.55	259.40	3.33	-15.22
CC1=NC2=CC(C(=O)N3C(C)CCS3(=O)=O)=CC=C2O1	REAL250004930280	0	34	0.0	-21.87	279.33	0.72	-21.15
CC1=NC2=C(C(=O)N3C(C)CCS3(=O)=O)C=CC=C2O1	REAL250004930281	0	34	0.0	-23.24	285.46	0.95	-22.29
CC1CCS(=O)(=O)N1C(=O)C1CCOCC1C	REAL250004930282	0	36	0.0	-12.21	267.68	1.60	-10.61
CC1CCS(=O)(=O)N1C(=O)C1CC2CCCC(C2)C1	REAL250004930283	0	42	0.0	-12.16	299.69	4.96	-7.20
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NS1	REAL250004930284	0	28	0.0	-16.59	246.93	2.28	-14.31
CCC1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930285	0	34	0.0	-15.94	273.51	2.74	-13.20
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(Cl)N=C1	REAL250004930286	0	28	0.0	-17.12	247.64	1.62	-15.50
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(N(C)C)=C1	REAL250004930287	0	37	0.0	-16.91	286.05	3.51	-13.40
CC1CCS(=O)(=O)N1C(=O)C1=COC(C2CC2)=N1	REAL250004930288	0	32	0.0	-18.05	271.17	1.57	-16.48
CC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930289	0	31	0.0	-15.66	269.16	3.17	-12.49
CC1CCS(=O)(=O)N1C(=O)C1CC(=O)C2=CC=CC=C21	REAL250004930290	0	35	0.0	-16.03	284.85	4.29	-11.74
CC1=CC(=O)N(CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930291	0	35	0.0	-24.01	292.95	3.26	-20.75
CC1CCS(=O)(=O)N1C(=O)C1CCC(=O)C2=CC=CN21	REAL250004930292	0	36	0.0	-16.57	291.09	3.44	-13.13
CC1CCS(=O)(=O)N1C(=O)CCOCC(F)F	REAL250004930293	0	32	0.0	-17.47	275.87	1.39	-16.08
CC1CCS(=O)(=O)N1C(=O)C(F)CC1CCCCC1	REAL250004930294	0	41	0.0	-13.78	312.74	4.95	-8.83
CC1CCS(=O)(=O)N1C(=O)CC1CCC(=O)C1C	REAL250004930295	0	37	0.0	-14.05	289.29	3.24	-10.81
COC1CCCC(CC(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930296	0	42	0.0	-13.96	317.60	3.44	-10.52
CC1CCS(=O)(=O)N1C(=O)C1CC2=CC=C(F)C=C21	REAL250004930297	0	33	0.0	-15.37	279.47	4.56	-10.81
CC1CCS(=O)(=O)N1C(=O)CC1OCCCO1	REAL250004930298	0	34	0.0	-15.83	272.70	1.35	-14.48
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=N1	REAL250004930299	0	31	0.0	-15.91	252.01	1.96	-13.95
CC1CCS(=O)(=O)N1C(=O)C1=CN(C(C)(C)C)N=N1	REAL250004930300	0	37	0.0	-20.93	299.98	2.14	-18.79
CC1CCS(=O)(=O)N1C(=O)COC1CCC(C)CC1	REAL250004930301	0	42	0.0	-15.24	322.62	4.64	-10.60
CC1CCS(=O)(=O)N1C(=O)C1=C(C#N)N(C)N=C1	REAL250004930302	0	30	0.0	-16.96	257.97	1.02	-15.94
CC1CCS(=O)(=O)N1C(=O)C=CC1=CN(C)C=C1	REAL250004930303	0	34	0.0	-19.54	285.79	4.23	-15.31
CC1CCS(=O)(=O)N1C(=O)CCC(=O)C1=CN(C)N=C1	REAL250004930304	0	37	0.0	-19.45	314.03	2.52	-16.93
CCC(C)C(OC)C(=O)N1C(C)CCS1(=O)=O	REAL250004930305	0	38	0.0	-13.32	290.78	3.11	-10.21
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(C(N)=O)C=C1	REAL250004930306	0	36	0.0	-19.74	301.94	0.81	-18.93
CC1CCS(=O)(=O)N1C(=O)CCC(=O)OC(C)(C)C	REAL250004930307	0	40	0.0	-15.31	317.71	3.85	-11.46
COC1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930308	0	31	0.0	-13.92	253.82	0.03	-13.89
CC1CCS(=O)(=O)N1C(=O)C1=C(Cl)OC=C1	REAL250004930309	0	26	0.0	-15.29	232.83	1.84	-13.45
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(Cl)=C1	REAL250004930310	0	32	0.0	-15.79	277.54	4.38	-11.41
COC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)N=C1	REAL250004930311	0	35	0.0	-17.55	290.35	1.67	-15.88
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL250004930312	0	41	1.0	-46.79	314.15	4.99	-41.80
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2OC(=O)NC2=C1	REAL250004930313	0	32	0.0	-17.17	267.52	0.58	-16.59
CC1CCS(=O)(=O)N1C(=O)C1=C(CC(N)=O)OC=C1	REAL250004930314	0	33	0.0	-23.60	274.01	-1.12	-24.72
CC1CCS(=O)(=O)N1C(=O)C1=C2CCCC2=CO1	REAL250004930315	0	33	0.0	-18.21	268.54	4.44	-13.77
CC1CCS(=O)(=O)N1C(=O)C1=C2CCOCC2=CO1	REAL250004930316	0	34	0.0	-18.34	275.10	2.56	-15.78
CCC1OCCC1C(=O)N1C(C)CCS1(=O)=O	REAL250004930317	0	36	0.0	-11.97	277.30	2.11	-9.86
CC1=CN=C(COCC(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930318	0	35	0.0	-20.76	299.29	-0.12	-20.88
COCC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930319	0	32	0.0	-16.30	277.33	0.49	-15.81
CC1CCS(=O)(=O)N1C(=O)C1CCC(=O)N1C	REAL250004930320	0	33	0.0	-16.45	262.08	1.08	-15.37
CC1=C(C(=O)N2C(C)CCS2(=O)=O)N=C(C(C)C)O1	REAL250004930321	0	37	0.0	-17.57	300.01	2.18	-15.39
CC1CCS(=O)(=O)N1C(=O)CCCCC(C)(C)C	REAL250004930322	0	43	0.0	-12.40	327.06	5.05	-7.35
CC1CCS(=O)(=O)N1C(=O)CCCOC(C)(C)C	REAL250004930323	0	41	0.0	-13.94	318.66	2.98	-10.96
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004930324	0	29	0.0	-15.62	248.24	2.98	-12.64
CC1CCS(=O)(=O)N1C(=O)C1CCCC2CCCCC21	REAL250004930325	0	45	0.0	-12.36	327.31	5.69	-6.67
CC1=COC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930326	0	32	0.0	-17.26	261.22	3.82	-13.44
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004930327	0	36	0.0	-14.53	295.30	5.32	-9.21
CC1CCS(=O)(=O)N1C(=O)C1=C(Cl)C=CS1	REAL250004930328	0	26	0.0	-14.43	240.31	3.11	-11.32
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=C(C(C)C)O1	REAL250004930329	0	38	0.0	-15.99	300.40	4.29	-11.70
CC1CCS(=O)(=O)N1C(=O)CC1=COC2=CC=CC=C12	REAL250004930330	0	35	0.0	-17.39	295.24	4.38	-13.01
CC1CCS(=O)(=O)N1C(=O)COCC1=CC=NN1C	REAL250004930331	0	36	0.0	-19.54	302.71	2.02	-17.52
CC1=NC(Cl)=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930332	0	31	0.0	-14.28	270.62	2.46	-11.82
CCCC1=NC(C(=O)N2C(C)CCS2(=O)=O)=CO1	REAL250004930333	0	34	0.0	-17.17	282.71	1.54	-15.63
CC1CCS(=O)(=O)N1C(=O)C1=COC(CC2CC2)=N1	REAL250004930334	0	35	0.0	-17.13	292.83	2.31	-14.82
CC1CCS(=O)(=O)N1C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004930335	0	33	1.0	-41.44	276.07	5.09	-36.35
CC1CCS(=O)(=O)N1C(=O)C1=CN2C=NC=C2C=C1	REAL250004930335	1	32	0.0	-17.48	272.65	4.59	-12.89
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC2=CC=NC=C21	REAL250004930336	0	33	0.0	-17.19	274.88	1.77	-15.42
COCC1=C(C(=O)N2C(C)CCS2(=O)=O)SC=N1	REAL250004930337	0	32	0.0	-16.56	272.39	0.39	-16.17
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C=CCCC2=C1	REAL250004930338	0	37	0.0	-16.93	290.93	5.44	-11.49
COCC1=NN(C)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930339	0	36	0.0	-18.87	291.82	0.53	-18.34
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C(Cl)=C1	REAL250004930340	0	29	0.0	-16.74	260.53	1.97	-14.77
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=NC=C2S1	REAL250004930341	0	31	0.0	-16.10	268.23	3.25	-12.85
CC1CCS(=O)(=O)N1C(=O)C=CC1(C)CCOCC1	REAL250004930342	0	40	0.0	-14.53	304.88	2.67	-11.86
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2CCCCN12	REAL250004930343	0	36	0.0	-20.93	277.92	3.20	-17.73
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NC=C1C(N)=O	REAL250004930344	0	35	0.0	-17.52	286.35	0.10	-17.42
CC1CC2=CC=CC(C(=O)N3C(C)CCS3(=O)=O)=C2O1	REAL250004930345	0	37	0.0	-19.99	298.48	3.92	-16.07
CC1CCS(=O)(=O)N1C(=O)C1=CN(CC2CC2)N=N1	REAL250004930346	0	35	0.0	-21.67	292.71	2.62	-19.05
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CN=C2S1	REAL250004930347	0	31	0.0	-20.19	268.21	3.11	-17.08
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=NC=C2C=C1	REAL250004930348	0	34	0.0	-18.25	276.91	3.55	-14.70
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C2=C1CCC2	REAL250004930349	0	39	0.0	-16.65	306.42	5.74	-10.91
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CS1	REAL250004930350	0	29	0.0	-14.54	251.79	2.97	-11.57
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1C(C)C	REAL250004930351	0	38	0.0	-19.97	306.05	3.65	-16.32
CC1CCS(=O)(=O)N1C(=O)CCC1=NN(C)N=C1	REAL250004930352	0	34	0.0	-17.39	285.67	0.99	-16.40
CCC(CC(F)(F)F)C(=O)N1C(C)CCS1(=O)=O	REAL250004930353	0	34	0.0	-12.31	278.24	3.25	-9.06
CC1CCS(=O)(=O)N1C(=O)CC1CCC2CC21	REAL250004930354	0	36	0.0	-12.21	278.81	4.34	-7.87
CC1=CC=C(F)C(CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930355	0	35	0.0	-16.25	294.16	4.72	-11.53
CC1=CN=CC(CCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930356	0	37	0.0	-15.09	305.09	3.69	-11.40
CC1CCS(=O)(=O)N1C(=O)CCC1=CN=CN=C1	REAL250004930357	0	33	0.0	-15.19	278.43	2.84	-12.35
CC1=C(C(=O)N2C(C)CCS2(=O)=O)OC(C(C)C)=N1	REAL250004930358	0	37	0.0	-17.29	300.30	1.91	-15.38
CC(C)CC(CC(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930359	0	46	0.0	-11.49	327.51	5.24	-6.25
CC1CCS(=O)(=O)N1C(=O)CCCC(=O)C1CC1	REAL250004930360	0	37	0.0	-18.07	304.70	4.10	-13.97
CC1CCS(=O)(=O)N1C(=O)C1CC12CCSCC2	REAL250004930361	0	37	0.0	-13.36	298.56	4.51	-8.85
CC1=NC2=CC=NN2C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930362	0	34	0.0	-18.68	288.04	2.65	-16.03
CC1CCS(=O)(=O)N1C(=O)CSC(F)F	REAL250004930363	0	26	0.0	-15.20	243.61	1.89	-13.31
CC(=O)C1=CN(CC(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004930364	0	33	0.0	-19.23	287.41	0.53	-18.70
CC(C)C[C@@H]1C[C@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930365	0	38	0.0	-13.13	301.42	4.52	-8.61
CC1CCS(=O)(=O)N1C(=O)CCC1CCC(=O)N1	REAL250004930366	0	36	0.0	-18.95	291.11	0.51	-18.44
CC1CCS(=O)(=O)N1C(=O)C1CCC(C)C(C)C1	REAL250004930367	0	41	0.0	-24.45	298.13	3.93	-20.52
C=C[C@@H]1OCC[C@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930368	0	34	0.0	-13.65	275.72	1.65	-12.00
COC1COCCC1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930369	0	40	0.0	-14.60	308.86	1.34	-13.26
CCCC1CCCC1C(=O)N1C(C)CCS1(=O)=O	REAL250004930370	0	41	0.0	-11.81	305.30	5.14	-6.67
CC1CCS(=O)(=O)N1C(=O)C1=C(Cl)N(C)N=C1	REAL250004930371	0	29	0.0	-16.91	253.40	1.27	-15.64
CC1CCS(=O)(=O)N1C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004930372	0	36	0.0	-15.51	290.71	3.09	-12.42
CC1CCS(=O)(=O)N1C(=O)CCCC(=O)C(C)(C)C	REAL250004930373	0	42	0.0	-17.82	330.90	4.33	-13.49
CC1CCS(=O)(=O)N1C(=O)C1=CSC(C#N)=C1	REAL250004930374	0	27	0.0	-14.26	246.95	2.72	-11.54
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1CCCC2	REAL250004930375	0	39	0.0	-15.82	300.00	5.66	-10.16
COC(CC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930376	0	39	0.0	-28.04	307.89	4.12	-23.92
CC1CCS(=O)(=O)N1C(=O)C1=COC2=C1C(=O)CCC2	REAL250004930377	0	35	0.0	-25.20	280.49	4.31	-20.89
CCC1CCCC1C(=O)N1C(C)CCS1(=O)=O	REAL250004930378	0	38	0.0	-12.08	284.14	4.13	-7.95
CC1CCS(=O)(=O)N1C(=O)C=CC1CCOC1	REAL250004930379	0	34	0.0	-15.05	276.93	1.69	-13.36
CC1CCS(=O)(=O)N1C(=O)C1=NN2CCCC2=C1	REAL250004930380	0	33	0.0	-22.30	268.38	2.47	-19.83
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=C(C#N)N1	REAL250004930381	0	31	0.0	-16.82	261.01	1.96	-14.86
CC1CCS(=O)(=O)N1C(=O)C1=C2CCCN2N=C1	REAL250004930382	0	33	0.0	-21.38	263.47	1.68	-19.70
CC1CCS(=O)(=O)N1C(=O)CCC1=NN(C)C=C1	REAL250004930383	0	35	0.0	-18.56	291.62	2.52	-16.04
CCN1N=C(C)C(CC(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930384	0	41	0.0	-17.85	330.00	3.62	-14.23
CC1=C(CC(=O)N2C(C)CCS2(=O)=O)C=NN1C	REAL250004930385	0	35	0.0	-17.68	287.67	2.22	-15.46
CC1=CC(C#N)=CN=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930386	0	32	0.0	-17.35	282.18	2.48	-14.87
CC1=CC(C=CC(=O)N2C(C)CCS2(=O)=O)=CC=C1F	REAL250004930387	0	36	0.0	-14.91	303.90	5.19	-9.72
COC1CCCC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930388	0	39	0.0	-13.69	300.13	2.53	-11.16
CCN1N=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930389	0	31	0.0	-17.34	261.38	0.83	-16.51
CNC(=O)NCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930390	0	34	0.0	-20.36	282.99	-2.00	-22.36
CC1CCS(=O)(=O)N1C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004930391	0	32	0.0	-23.82	271.52	1.94	-21.88
CC1CCS(=O)(=O)N1C(=O)C1=NN(C(C)(C)C)C=N1	REAL250004930392	0	37	0.0	-22.26	299.11	4.50	-17.76
CC(C(=O)N1C(C)CCS1(=O)=O)C(C)(F)F	REAL250004930393	0	31	0.0	-15.95	253.96	2.41	-13.54
CCN1N=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930394	0	31	0.0	-17.75	251.68	0.38	-17.37
CC1=NC(C(C)C)=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930395	0	40	0.0	-15.63	313.86	3.86	-11.77
CC1=NC(C2CC2)=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930396	0	38	0.0	-15.95	304.34	4.09	-11.86
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C(=C1)N=CN2C	REAL250004930397	0	35	0.0	-25.16	284.15	4.39	-20.77
CCN1N=C(C)C(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930398	0	34	0.0	-17.68	279.96	1.42	-16.26
CC1CCS(=O)(=O)N1C(=O)CCN1C=NC=CC1=O	REAL250004930399	0	34	0.0	-21.74	287.59	2.82	-18.92
CC(=O)C1=CC(C(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004930400	0	31	0.0	-18.45	268.27	2.74	-15.71
CC1CCS(=O)(=O)N1C(=O)C(F)=C1CCCC1	REAL250004930401	0	33	0.0	-15.58	264.20	3.77	-11.81
CC1CCS(=O)(=O)N1C(=O)C1CC2CCC1CC2	REAL250004930402	0	39	0.0	-12.34	283.09	4.39	-7.95
CC1=CC2=C(C(=O)N3C(C)CCS3(=O)=O)C=NN2C=C1	REAL250004930403	0	35	0.0	-22.79	283.72	3.54	-19.25
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CN1C(C)C	REAL250004930404	0	39	0.0	-17.62	300.31	4.76	-12.86
CC1CCS(=O)(=O)N1C(=O)C(F)=CC1CCCCC1	REAL250004930405	0	39	0.0	-15.04	304.71	5.04	-10.00
CC1=CSC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930406	0	29	0.0	-14.55	248.24	3.27	-11.28
CC1CCS(=O)(=O)N1C(=O)CC1=CNC2=CN=CC=C12	REAL250004930407	0	35	0.0	-18.49	294.03	2.32	-16.17
CC1CCS(=O)(=O)N1C(=O)C1=NC=CC=C1Cl	REAL250004930408	0	28	0.0	-17.26	247.96	3.17	-14.09
CC1CCS(=O)(=O)N1C(=O)C1=C(C2CC2)OC=N1	REAL250004930409	0	32	0.0	-18.03	267.50	1.68	-16.35
CC1CCS(=O)(=O)N1C(=O)C1=C(F)C=CS1	REAL250004930410	0	26	0.0	-16.28	231.69	2.66	-13.62
COCC(C)C(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930411	0	38	0.0	-26.68	286.33	1.27	-25.41
CC1CCS(=O)(=O)N1C(=O)C1=C2OCCCN2N=C1	REAL250004930412	0	34	0.0	-22.09	271.37	0.28	-21.81
CC1=NC(C(=O)N2C(C)CCS2(=O)=O)=C(C)O1	REAL250004930413	0	31	0.0	-17.90	257.70	0.82	-17.08
CC1CCS(=O)(=O)N1C(=O)C1=CC(F)=CC=C1Cl	REAL250004930414	0	29	0.0	-15.33	262.54	3.78	-11.55
CC1CCS(=O)(=O)N1C(=O)CCN1N=CN(C)C1=O	REAL250004930415	0	35	0.0	-24.10	297.04	2.99	-21.11
CC1CCS(=O)(=O)N1C(=O)CCC1=NC=CC=N1	REAL250004930416	0	33	0.0	-17.83	278.78	2.03	-15.80
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CN=CC=C2O1	REAL250004930417	0	31	0.0	-18.46	264.93	3.16	-15.30
CC1CCS(=O)(=O)N1C(=O)CCC1=CN=CS1	REAL250004930418	0	31	0.0	-14.58	273.56	2.06	-12.52
CC(C)N1C=C(C(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004930419	0	34	0.0	-20.82	280.15	1.55	-19.27
CC1CCS(=O)(=O)N1C(=O)CC(C)(C)C1CC1	REAL250004930420	0	38	0.0	-11.61	284.21	4.17	-7.44
CC1CCS(=O)(=O)N1C(=O)CN1CCCCC1=O	REAL250004930421	0	36	0.0	-20.16	287.89	2.31	-17.85
CCC1=NC(C)=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930422	0	34	0.0	-17.35	279.50	1.33	-16.02
CC1CCS(=O)(=O)N1C(=O)C1=CNC(C(F)(F)F)=C1	REAL250004930423	0	30	0.0	-16.63	262.80	2.10	-14.53
CC1CCS(=O)(=O)N1C(=O)C1=C(C2CC2)N=CO1	REAL250004930424	0	32	0.0	-17.66	267.59	1.47	-16.19
CC1CCS(=O)(=O)N1C(=O)C1(F)CCCCC1	REAL250004930425	0	35	0.0	-13.54	265.91	3.64	-9.90
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C#N)=N1	REAL250004930426	0	29	0.0	-19.95	256.38	2.93	-17.02
CC1=CC=C(CCC(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930427	0	35	0.0	-13.71	300.91	4.72	-8.99
CC1CCS(=O)(=O)N1C(=O)CC1CCCC(=O)N1	REAL250004930428	0	36	0.0	-18.29	285.17	0.68	-17.61
CC1CCS(=O)(=O)N1C(=O)C1CCCSC1	REAL250004930429	0	33	0.0	-22.14	260.49	2.58	-19.56
CC1CCS(=O)(=O)N1C(=O)C1=NN2CCOC2=C1	REAL250004930430	0	31	0.0	-21.15	259.26	-0.41	-21.56
C#CC1=CC=CC=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930431	0	34	0.0	-16.98	292.56	5.10	-11.88
CC(C)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)N=C1	REAL250004930432	0	37	0.0	-16.21	295.81	4.53	-11.68
CCOC(=O)C(C)(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930433	0	40	0.0	-15.08	316.06	3.86	-11.22
CC1CCS(=O)(=O)N1C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004930434	0	32	0.0	-26.17	272.38	2.28	-23.89
C[C@H](CC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930435	0	38	0.0	-13.53	302.64	5.30	-8.23
CC1CCS(=O)(=O)N1C(=O)C1=CN(CCF)N=C1	REAL250004930436	0	32	0.0	-15.37	268.03	1.88	-13.49
COC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)N1	REAL250004930437	0	33	0.0	-17.51	280.11	2.27	-15.24
CC1CCS(=O)(=O)N1C(=O)C1=C2N=CN(C)C2=NC=C1	REAL250004930438	0	34	0.0	-24.54	285.00	3.77	-20.77
CCCC1=NC(C)=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930439	0	37	0.0	-16.98	301.00	2.10	-14.88
CC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930440	0	34	0.0	-15.97	283.85	2.85	-13.12
COC1=CC=CN=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930441	0	35	0.0	-19.52	290.68	1.54	-17.98
CCCC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=CC=N1	REAL250004930442	0	40	0.0	-16.21	319.28	4.07	-12.14
CC1CCS(=O)(=O)N1C(=O)C1(F)CCOC1	REAL250004930443	0	30	0.0	-14.06	238.20	0.60	-13.46
CC1CCS(=O)(=O)N1C(=O)C1CCC2=C(C1)N(C)N=N2	REAL250004930444	0	38	0.0	-18.20	300.89	2.05	-16.15
CCC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CN1C	REAL250004930445	0	36	0.0	-18.39	281.78	4.06	-14.33
CC1CCS(=O)(=O)N1C(=O)CN1C=C(Cl)C=N1	REAL250004930446	0	29	0.0	-16.90	264.61	1.92	-14.98
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL250004930447	0	39	0.0	-16.75	306.68	3.04	-13.71
CC1CCS(=O)(=O)N1C(=O)CC1(C)CCCC1	REAL250004930448	0	38	0.0	-11.78	285.09	4.12	-7.66
CC1CCS(=O)(=O)N1C(=O)COCC1=CC=NC=C1	REAL250004930449	0	35	0.0	-18.02	296.75	2.58	-15.44
CC1CCS(=O)(=O)N1C(=O)CCCCCC#N	REAL250004930450	0	35	0.0	-18.18	292.68	3.88	-14.30
CC1CCS(=O)(=O)N1C(=O)CC1(C(F)(F)F)CC1	REAL250004930451	0	32	0.0	-13.76	272.24	3.38	-10.38
CCOC1CC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930452	0	36	0.0	-13.70	285.99	2.31	-11.39
CC1CCS(=O)(=O)N1C(=O)COCC1=CC=CN=C1	REAL250004930453	0	35	0.0	-18.24	296.71	2.56	-15.68
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL250004930454	0	36	0.0	-16.80	300.41	5.39	-11.41
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004930455	0	36	0.0	-17.66	299.63	3.13	-14.53
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004930456	0	35	0.0	-15.86	290.14	3.53	-12.33
CC1CCS(=O)(=O)N1C(=O)CC1CCC(=O)NC1	REAL250004930457	0	36	0.0	-16.67	284.24	0.30	-16.37
CC1CCS(=O)(=O)N1C(=O)COCC1CCCC1	REAL250004930458	0	39	0.0	-15.17	307.33	4.03	-11.14
CC1CCS(=O)(=O)N1C(=O)CC1CC2CCC1O2	REAL250004930459	0	37	0.0	-14.04	285.48	2.24	-11.80
CC1CCS(=O)(=O)N1C(=O)C1=CCC(C)(C)CC1	REAL250004930460	0	39	0.0	-13.09	298.13	4.35	-8.74
CC1CCS(=O)(=O)N1C(=O)C1=CCC(C)CC1	REAL250004930461	0	36	0.0	-13.38	282.73	4.02	-9.36
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004930462	0	30	0.0	-21.09	252.15	1.68	-19.41
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004930463	0	34	0.0	-13.88	257.95	1.62	-12.26
CC(CC1=CN(C)N=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930464	0	38	0.0	-16.10	307.76	2.98	-13.12
CC(C)CCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930465	0	40	0.0	-12.41	310.90	4.65	-7.76
CC1CCS(=O)(=O)N1C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004930466	0	35	0.0	-15.40	269.26	3.14	-12.26
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NC=C1C#N	REAL250004930467	0	32	0.0	-15.03	275.62	3.55	-11.48
CCC(CC(F)F)C(=O)N1C(C)CCS1(=O)=O	REAL250004930468	0	34	0.0	-14.29	276.53	3.17	-11.12
CCC(C)(C)OCC(=O)N1C(C)CCS1(=O)=O	REAL250004930469	0	38	0.0	-15.26	293.02	3.08	-12.18
CC1CCS(=O)(=O)N1C(=O)C1CC(C(C)(C)C)C1	REAL250004930470	0	41	0.0	-11.84	304.69	4.62	-7.22
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004930471	0	34	0.0	-18.32	277.03	3.44	-14.88
CC1=C(C(=O)N2C(C)CCS2(=O)=O)N=C(Cl)S1	REAL250004930472	0	28	0.0	-16.30	259.83	2.61	-13.69
CC1=CN(C)N=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930473	0	32	0.0	-20.39	262.93	2.33	-18.06
CC(CC(=O)N1C(C)CCS1(=O)=O)C1=CN(C)N=C1	REAL250004930474	0	38	0.0	-16.44	307.73	3.13	-13.31
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004930475	0	36	0.0	-14.45	295.22	5.31	-9.14
CC1CCS(=O)(=O)N1C(=O)C1CC1(F)C1=CC=CC=C1	REAL250004930476	0	36	0.0	-16.27	298.62	5.35	-10.92
CC1=CC=CC2=C1OC(C(=O)N1C(C)CCS1(=O)=O)C2	REAL250004930477	0	37	0.0	-16.98	296.41	4.96	-12.02
CC1CCS(=O)(=O)N1C(=O)C1=CN=CC(Cl)=C1	REAL250004930478	0	28	0.0	-14.42	247.33	1.81	-12.61
CC(=O)C1=NC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930479	0	30	0.0	-15.95	267.53	1.36	-14.59
CC1CCS(=O)(=O)N1C(=O)C1=NN2CCCCC2=C1	REAL250004930480	0	36	0.0	-20.28	286.33	3.26	-17.02
CC1=C(C(=O)N2C(C)CCS2(=O)=O)N(C)N=C1	REAL250004930481	0	32	0.0	-16.72	270.43	1.54	-15.18
COCC(C)(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930482	0	38	0.0	-12.65	292.13	2.12	-10.53
CCCCCCOC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930483	0	44	0.0	-28.40	339.40	4.56	-23.84
CC1CCS(=O)(=O)N1C(=O)C1CCC(F)CC1	REAL250004930484	0	35	0.0	-13.99	272.45	3.57	-10.42
CCC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930485	0	34	0.0	-16.30	272.48	4.15	-12.15
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)N=C1C	REAL250004930486	0	34	0.0	-17.50	274.04	3.76	-13.74
CC1CCS(=O)(=O)N1C(=O)C1=NC2=CC=NC=C2C=C1	REAL250004930487	0	33	0.0	-19.49	276.52	2.99	-16.50
CC1CCS(=O)(=O)N1C(=O)[C@@]1(C)C[C@@H]1C1=CC=CC=C1	REAL250004930488	0	39	0.0	-12.51	300.15	5.88	-6.63
CC1=C(CCC(=O)N2C(C)CCS2(=O)=O)SC=N1	REAL250004930489	0	34	0.0	-14.79	292.32	2.55	-12.24
CC1CCS(=O)(=O)N1C(=O)C1CCC2=CC=CC=C2O1	REAL250004930490	0	37	0.0	-16.99	293.54	4.99	-12.00
CC1CCS(=O)(=O)N1C(=O)CC1CC(F)(F)C1	REAL250004930491	0	32	0.0	-13.53	268.53	3.28	-10.25
CC(OC1=CC=CC=N1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930492	0	35	0.0	-18.59	287.66	2.18	-16.41
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C2=C1CCCC2	REAL250004930493	0	39	0.0	-21.00	304.40	3.99	-17.01
COC1=C(C(=O)N2C(C)CCS2(=O)=O)C=NN1C	REAL250004930494	0	33	0.0	-19.15	271.99	0.10	-19.05
COC(=O)[C@@H]1CC[C@H](C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930495	0	38	0.0	-15.97	297.52	3.76	-12.21
CCCN1CC(C(=O)N2C(C)CCS2(=O)=O)CC1=O	REAL250004930496	0	39	0.0	-16.43	306.79	2.77	-13.66
CC1CCS(=O)(=O)N1C(=O)C1CC2C=CC1C2	REAL250004930497	0	34	0.0	-12.10	259.12	3.93	-8.17
COC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930498	0	34	0.0	-18.50	286.51	1.83	-16.67
CC1=CC(Cl)=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930499	0	31	0.0	-15.82	272.10	2.42	-13.40
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC(C2CC2)=C1	REAL250004930500	0	39	0.0	-14.47	316.54	6.11	-8.36
COC(CC(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930501	0	38	0.0	-13.33	294.19	3.15	-10.18
COCCN1C=C(C(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004930502	0	35	0.0	-20.65	295.03	0.11	-20.54
CC1CCS(=O)(=O)N1C(=O)C1SCCCS1	REAL250004930503	0	31	0.0	-15.85	265.56	3.31	-12.54
CC(C(=O)OC(C)(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930504	0	40	0.0	-16.76	315.61	3.62	-13.14
CC1CCS(=O)(=O)N1C(=O)C1CCC2CC2C1	REAL250004930505	0	36	0.0	-12.67	275.62	4.15	-8.52
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL250004930506	0	40	0.0	-16.03	311.91	4.94	-11.09
CC1=C(F)C=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930507	0	32	0.0	-14.54	263.97	3.89	-10.65
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2NC=NC2=C1	REAL250004930508	0	32	0.0	-24.56	261.47	2.70	-21.86
COC(=O)C1=CC=NC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930509	0	34	0.0	-18.51	290.54	3.31	-15.20
CC1=C(Cl)C(C(=O)N2C(C)CCS2(=O)=O)=NN1C	REAL250004930510	0	32	0.0	-20.36	279.44	2.65	-17.71
CC1CCS(=O)(=O)N1C(=O)C1CCC(=O)N(C)C1	REAL250004930511	0	36	0.0	-16.14	284.14	1.54	-14.60
CCN1CC(C(=O)N2C(C)CCS2(=O)=O)CCC1=O	REAL250004930512	0	39	0.0	-15.89	304.70	2.54	-13.35
CC(CC(=O)N1C(C)CCS1(=O)=O)N1C=CC=N1	REAL250004930513	0	35	0.0	-16.30	284.34	2.46	-13.84
CC1=C2OC=C(C(=O)N3C(C)CCS3(=O)=O)C2=CC=C1	REAL250004930514	0	35	0.0	-18.54	285.23	4.27	-14.27
CC1CCS(=O)(=O)N1C(=O)C1CCCCC1C	REAL250004930515	0	38	0.0	-24.17	270.58	3.24	-20.93
C=CCCN1C=C(C(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004930516	0	35	0.0	-20.84	295.67	2.37	-18.47
CC1CCS(=O)(=O)N1C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004930517	0	33	0.0	-18.94	276.53	3.02	-15.92
CC1CCS(=O)(=O)N1C(=O)C1CCCC(F)C1	REAL250004930518	0	35	0.0	-12.92	272.67	3.68	-9.24
COCC1=NOC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930519	0	32	0.0	-15.96	266.00	0.39	-15.57
CC1=C(C)CC(C(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004930520	0	39	0.0	-12.80	294.17	4.74	-8.06
CC1CCS(=O)(=O)N1C(=O)C1CC2(CCC2)C1	REAL250004930521	0	36	0.0	-12.09	280.08	4.20	-7.89
COC1=CC=NC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930522	0	32	0.0	-17.30	265.12	1.97	-15.33
CCN1C=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930523	0	32	0.0	-20.34	265.86	2.49	-17.85
CC1CCS(=O)(=O)N1C(=O)C=CC1CCCC1	REAL250004930524	0	36	0.0	-13.88	286.64	4.27	-9.61
CC1CCS(=O)(=O)N1C(=O)C1=CN2CCCCC2=C1	REAL250004930525	0	37	0.0	-18.72	286.22	4.47	-14.25
COCC1(CC(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004930526	0	36	0.0	-14.12	290.05	2.26	-11.86
CC1CCS(=O)(=O)N1C(=O)CC1=NC(C2CC2)=NN1C	REAL250004930527	0	38	0.0	-19.75	316.85	3.49	-16.26
CC1CCS(=O)(=O)N1C(=O)C1CCC2=NC=NC=C2C1	REAL250004930528	0	37	0.0	-14.79	295.83	3.63	-11.16
CC1CCS(=O)(=O)N1C(=O)CC1(C)CC1(F)Cl	REAL250004930529	0	32	0.0	-12.32	278.63	3.61	-8.71
CC1CCS(=O)(=O)N1C(=O)CC1=C2C=CC=CN2N=C1	REAL250004930530	0	35	0.0	-19.86	295.14	3.82	-16.04
CC1CCS(=O)(=O)N1C(=O)C1=C2CC(C)CCN2N=C1	REAL250004930531	0	39	0.0	-18.93	299.57	3.16	-15.77
CC1CCS(=O)(=O)N1C(=O)C1=COC2=CC=C(F)C=C12	REAL250004930532	0	32	0.0	-17.13	270.22	3.68	-13.45
CC(C)CN1N=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930533	0	38	0.0	-15.64	296.10	3.38	-12.26
CC1=NC=CC(CCC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930534	0	36	0.0	-16.88	299.80	2.82	-14.06
CC1CCS(=O)(=O)N1C(=O)C1=NN2CCOCC2=C1	REAL250004930535	0	34	0.0	-20.50	277.25	0.86	-19.64
CC(C)=CCCC(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004930536	0	44	0.0	-12.24	337.00	5.80	-6.44
CC1CCS(=O)(=O)N1C(=O)CC1=NN(C)C=C1	REAL250004930537	0	32	0.0	-19.88	269.35	1.79	-18.09
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=CC=NC=C21	REAL250004930538	0	34	0.0	-18.56	280.42	3.66	-14.90
C=CCN1C=C(C(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004930539	0	32	0.0	-21.44	274.16	1.60	-19.84
CC1CCS(=O)(=O)N1C(=O)C1=CN(C2CCC2)N=N1	REAL250004930540	0	35	0.0	-20.64	285.28	2.18	-18.46
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004930541	0	41	0.0	-13.09	316.87	4.94	-8.15
CC1=NN(C(C)C)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930542	0	38	0.0	-16.85	298.05	2.89	-13.96
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(F)F)N=C1	REAL250004930543	0	31	0.0	-14.91	264.22	2.23	-12.68
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL250004930544	0	41	0.0	-15.55	308.04	5.60	-9.95
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C2CC2)=C1	REAL250004930545	0	36	0.0	-15.98	284.95	5.17	-10.81
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2OCCOC2=N1	REAL250004930546	0	34	0.0	-20.74	279.87	1.10	-19.64
CC1CCS(=O)(=O)N1C(=O)CCCC1=CC=C(F)C=C1	REAL250004930547	0	38	0.0	-14.41	316.72	5.68	-8.73
CC1=NN(CC(=O)N2C(C)CCS2(=O)=O)C(=O)N1C	REAL250004930548	0	35	0.0	-25.46	296.94	2.29	-23.17
CC1CCS(=O)(=O)N1C(=O)CC1OCC2=CC=CC=C21	REAL250004930549	0	37	0.0	-16.08	301.90	3.94	-12.14
COC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930550	0	30	0.0	-16.08	256.17	2.56	-13.52
CC1CCS(=O)(=O)N1C(=O)CCC1CCCCCC1	REAL250004930551	0	44	0.0	-12.21	321.49	5.41	-6.80
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(N(C)C)C=N1	REAL250004930552	0	35	0.0	-17.25	283.81	2.35	-14.90
CC(=CC1=CC=NC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930553	0	35	0.0	-14.97	290.22	3.20	-11.77
CC(=CC1=CC=CC=N1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930554	0	35	0.0	-16.98	290.59	4.21	-12.77
CC(=CC1=CC=CN=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930555	0	35	0.0	-15.49	289.22	3.17	-12.32
CC(=CC1=CC=CO1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930556	0	33	0.0	-16.03	277.22	3.32	-12.71
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC[C@H](C)CC1	REAL250004930557	0	38	0.0	-12.44	288.55	4.13	-8.31
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004930558	0	34	0.0	-16.96	276.89	3.53	-13.43
CC(C)C1=C(C(=O)N2C(C)CCS2(=O)=O)C=CN1	REAL250004930559	0	36	0.0	-17.46	281.38	3.01	-14.45
CC1CCS(=O)(=O)N1C(=O)C=CC1CCCCCC1	REAL250004930560	0	42	0.0	-13.84	316.18	5.30	-8.54
CC1CCS(=O)(=O)N1C(=O)C1CCC2=CC=CC=C2C1	REAL250004930561	0	39	0.0	-23.77	299.13	5.00	-18.77
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004930562	0	36	0.0	-13.29	287.15	4.53	-8.76
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004930563	0	37	0.0	-12.36	279.54	4.28	-8.08
CC(CC(=O)N1C(C)CCS1(=O)=O)N1C=CN=C1	REAL250004930564	0	35	0.0	-15.53	284.96	3.97	-11.56
CCN1C=CC(CC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930565	0	35	0.0	-19.68	290.89	2.64	-17.04
CC1CCS(=O)(=O)N1C(=O)CC1=CN2CCCCC2=N1	REAL250004930566	0	39	0.0	-21.08	310.41	4.32	-16.76
CSC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930567	0	32	0.0	-15.42	264.72	4.08	-11.34
CC1CCS(=O)(=O)N1C(=O)C1CC1C1CCCC1	REAL250004930568	0	39	0.0	-12.52	297.90	4.92	-7.60
COC(CC(=O)N1C(C)CCS1(=O)=O)C(F)(F)F	REAL250004930569	0	32	0.0	-13.46	275.33	1.84	-11.62
CSCC1(CC(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004930570	0	36	0.0	-13.63	299.37	4.17	-9.46
CC1CCS(=O)(=O)N1C(=O)CN1C=NC(C(N)=O)=N1	REAL250004930571	0	32	0.0	-25.49	280.24	-1.18	-26.67
CC1CCS(=O)(=O)N1C(=O)C1=NN(C(C)(C)C)N=N1	REAL250004930572	0	36	0.0	-21.04	296.05	1.59	-19.45
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004930573	0	45	0.0	-12.21	334.29	6.15	-6.06
COC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=C1C#N	REAL250004930574	0	34	0.0	-16.06	285.44	2.79	-13.27
CC1=CC2=C(C(=O)N3C(C)CCS3(=O)=O)N=CN2C=C1	REAL250004930575	0	35	0.0	-24.10	288.46	6.18	-17.92
CC1CCS(=O)(=O)N1C(=O)CC1(C#N)CCCCC1	REAL250004930576	0	39	0.0	-17.05	300.11	4.00	-13.05
CC(=CC(=O)N1C(C)CCS1(=O)=O)C(C)(C)C	REAL250004930577	0	38	0.0	-13.82	291.23	3.99	-9.83
CC1CCS(=O)(=O)N1C(=O)C=CC1=CN(C)N=N1	REAL250004930578	0	32	0.0	-25.38	277.92	1.04	-24.34
CCCCCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1	REAL250004930579	0	41	0.0	-17.75	329.66	3.94	-13.81
CCCCCC1=NNC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930579	1	41	0.0	-16.99	325.83	3.87	-13.12
CC1=CC([N+](=O)[O-])=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930580	0	33	0.0	-15.56	285.56	3.89	-11.67
CC1CCS(=O)(=O)N1C(=O)CN1C=C(C2CC2)C=N1	REAL250004930581	0	36	0.0	-17.85	298.84	3.54	-14.31
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1COCC2	REAL250004930582	0	37	0.0	-16.80	291.25	3.29	-13.51
CC1CCS(=O)(=O)N1C(=O)C1CC2(CC2(F)F)C1	REAL250004930583	0	33	0.0	-13.83	277.54	3.92	-9.91
CC(=CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CO1	REAL250004930584	0	33	0.0	-16.73	276.59	3.38	-13.35
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1C(F)F	REAL250004930585	0	29	0.0	-16.64	246.01	1.15	-15.49
CC1=NN(C(C)CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930586	0	38	0.0	-16.80	306.29	3.06	-13.74
CC1CCS(=O)(=O)N1C(=O)C1CCCC2CC21	REAL250004930587	0	36	0.0	-24.65	267.77	3.44	-21.21
CC1CCS(=O)(=O)N1C(=O)CCCC1=CC=CN=C1	REAL250004930588	0	37	0.0	-15.76	305.13	3.83	-11.93
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(CF)C=C1	REAL250004930589	0	32	0.0	-16.97	262.75	3.95	-13.02
COC(C(=O)N1C(C)CCS1(=O)=O)C1CCOC1	REAL250004930590	0	37	0.0	-14.78	288.07	1.36	-13.42
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2COCCC2=C1	REAL250004930591	0	37	0.0	-17.02	289.43	3.16	-13.86
CC1CCS(=O)(=O)N1C(=O)CCC1CC1(F)F	REAL250004930592	0	32	0.0	-14.91	272.54	3.52	-11.39
COCCCOCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930593	0	39	0.0	-15.04	318.03	0.95	-14.09
COCC1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930594	0	35	0.0	-17.38	285.69	1.02	-16.36
CC1=C(CC(=O)N2C(C)CCS2(=O)=O)OC=C1	REAL250004930595	0	32	0.0	-16.25	268.63	2.79	-13.46
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2CCCN12	REAL250004930596	0	33	0.0	-23.15	263.31	2.64	-20.51
CC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)C(N)=N1	REAL250004930597	0	32	0.0	-16.47	265.19	0.15	-16.32
CC1CCS(=O)(=O)N1C(=O)C1=C2CCCCN2C=C1	REAL250004930598	0	37	0.0	-18.60	283.26	4.48	-14.12
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C2CC2)C=C1	REAL250004930599	0	36	0.0	-15.91	283.91	5.23	-10.68
COC(C(=O)N1C(C)CCS1(=O)=O)C1CCCC1	REAL250004930600	0	39	0.0	-10.78	288.42	4.40	-6.38
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930601	0	39	0.0	-14.60	313.11	5.84	-8.76
CC1CCS(=O)(=O)N1C(=O)C1CC2=CC=CC=C2CO1	REAL250004930602	0	37	0.0	-16.68	293.35	4.49	-12.19
COC(C(=O)N1C(C)CCS1(=O)=O)C1CCCCC1	REAL250004930603	0	42	0.0	-10.92	308.63	5.04	-5.88
CC(CC1=CC=CO1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930604	0	35	0.0	-14.76	283.96	3.43	-11.33
CC1CC2=CC(C(=O)N3C(C)CCS3(=O)=O)=CC=C2O1	REAL250004930605	0	37	0.0	-16.50	291.68	3.75	-12.75
CC1CCS(=O)(=O)N1C(=O)C1CC2(C1)CCCCC2	REAL250004930606	0	42	0.0	-11.83	311.32	5.28	-6.55
COCC1=CSC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930607	0	33	0.0	-15.60	281.90	2.32	-13.28
CC[C@@H]1CCO[C@@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930608	0	36	0.0	-15.22	272.97	3.03	-12.19
CC(CC(=O)N1C(C)CCS1(=O)=O)C1CCCO1	REAL250004930609	0	39	0.0	-14.03	297.40	2.68	-11.35
CC1CCS(=O)(=O)N1C(=O)C1=NOC2=C1COCC2	REAL250004930610	0	33	0.0	-19.58	270.79	1.47	-18.11
CC1CCS(=O)(=O)N1C(=O)C1=CN(C2CC2)N=N1	REAL250004930611	0	32	0.0	-21.42	269.62	1.72	-19.70
CC1CCS(=O)(=O)N1C(=O)C1CCC2C(C1)C2(F)F	REAL250004930612	0	36	0.0	-13.95	283.52	4.26	-9.69
CC1CCS(=O)(=O)N1C(=O)COCC(F)F	REAL250004930613	0	29	0.0	-19.80	254.92	1.60	-18.20
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004930614	0	39	0.0	-14.57	308.65	2.82	-11.75
CC1CCS(=O)(=O)N1C(=O)C1=NC=CC=C1F	REAL250004930615	0	28	0.0	-19.14	239.97	2.74	-16.40
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2CCCCCN12	REAL250004930616	0	39	0.0	-20.29	291.31	3.50	-16.79
CC1=CC=CC=C1CC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930617	0	41	0.0	-23.40	313.22	5.08	-18.32
CC1=C(C(=O)N2C(C)CCS2(=O)=O)OC(C(F)F)=C1	REAL250004930618	0	32	0.0	-18.07	275.63	4.27	-13.80
COCC(OC)C(=O)N1C(C)CCS1(=O)=O	REAL250004930619	0	33	0.0	-15.53	268.25	0.28	-15.25
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2COCCN12	REAL250004930620	0	34	0.0	-20.48	269.47	0.79	-19.69
CC1CCS(=O)(=O)N1C(=O)CC1(C#N)CCOCC1	REAL250004930621	0	37	0.0	-16.76	291.66	1.68	-15.08
CC1CCS(=O)(=O)N1C(=O)C1CC2=C(Cl)C=CC=C21	REAL250004930622	0	33	0.0	-15.04	289.85	4.99	-10.05
CC(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CO1	REAL250004930623	0	35	0.0	-14.36	286.22	3.51	-10.85
CC1CCS(=O)(=O)N1C(=O)CC(C1CCC1)C1CCC1	REAL250004930624	0	45	0.0	-11.40	332.09	6.20	-5.20
CC1CCS(=O)(=O)N1C(=O)C1C2CCCCCCC21	REAL250004930625	0	42	0.0	-12.06	303.59	5.38	-6.68
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NN=NN2C=C1	REAL250004930626	0	30	0.0	-19.75	263.86	1.32	-18.43
CC1CCS(=O)(=O)N1C(=O)C1CCC(C2CC2)CC1	REAL250004930627	0	42	0.0	-11.34	307.09	5.54	-5.80
CC1CCS(=O)(=O)N1C(=O)C1=C2SC=CC2=NC=N1	REAL250004930628	0	30	0.0	-17.42	265.20	3.72	-13.70
CCCC(OCC)C(=O)N1C(C)CCS1(=O)=O	REAL250004930629	0	38	0.0	-14.32	295.82	3.52	-10.80
CC1CCS(=O)(=O)N1C(=O)C1C2CC3=CC=CC=C3C21	REAL250004930630	0	37	0.0	-14.43	293.52	5.77	-8.66
CCOC(C(=O)N1C(C)CCS1(=O)=O)C1CC1	REAL250004930631	0	36	0.0	-14.64	280.28	3.60	-11.04
CSC1=CC(C)=C(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930632	0	33	0.0	-15.53	284.21	4.37	-11.16
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CS1	REAL250004930633	0	30	0.0	-15.83	267.28	3.59	-12.24
CC(C)C1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930634	0	38	0.0	-15.84	295.88	4.97	-10.87
CC1CCS(=O)(=O)N1C(=O)C1=CN(C2CC2)N=C1	REAL250004930635	0	33	0.0	-19.13	269.30	2.44	-16.69
CC(CC(=O)N1C(C)CCS1(=O)=O)C1=CC=NC=C1	REAL250004930636	0	37	0.0	-14.21	297.55	3.52	-10.69
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CSC2=CN=C1	REAL250004930637	0	31	0.0	-17.96	272.67	2.74	-15.22
CC1CCS(=O)(=O)N1C(=O)CC1=CSC=N1	REAL250004930638	0	28	0.0	-16.71	250.84	1.18	-15.53
CC1=CC=CC=C1COCC(=O)N1C(C)CCS1(=O)=O	REAL250004930639	0	39	0.0	-16.72	318.04	5.03	-11.69
CC1=CC=CC(COCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930640	0	39	0.0	-16.95	323.28	5.01	-11.94
CC1CCS(=O)(=O)N1C(=O)C1=C2SC=CC2=CC=N1	REAL250004930641	0	31	0.0	-18.73	269.99	4.00	-14.73
CC1CCS(=O)(=O)N1C(=O)CN1C=CC(C(F)F)=N1	REAL250004930642	0	32	0.0	-18.32	282.68	2.24	-16.08
CC1=CN2C=CN=C2C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930643	0	35	0.0	-25.24	293.71	4.49	-20.75
CC1CCS(=O)(=O)N1C(=O)C1CCCC2(CC2)C1	REAL250004930644	0	39	0.0	-12.61	297.92	4.88	-7.73
CCCN1N=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930645	0	35	0.0	-15.76	277.86	2.57	-13.19
CC1=CC=C(COCC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930646	0	39	0.0	-16.92	323.28	5.02	-11.90
CC1=CN=CN1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930647	0	32	0.0	-17.26	269.24	3.56	-13.70
CC1=C[NH+]=CN1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930647	1	33	1.0	-35.75	271.69	4.03	-31.72
COC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930648	0	36	0.0	-16.57	286.81	3.25	-13.32
CCC1=CNC(=O)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930649	0	35	0.0	-26.29	294.12	1.52	-24.77
CC1CCS(=O)(=O)N1C(=O)C1=C(Cl)C=NN1C	REAL250004930650	0	29	0.0	-16.14	265.99	1.38	-14.76
CC1=CC(CC(=O)N2C(C)CCS2(=O)=O)=CC(C)=C1	REAL250004930651	0	38	0.0	-14.83	310.14	5.34	-9.49
CCN1N=CC(Cl)=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930652	0	32	0.0	-15.77	286.61	2.28	-13.49
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=C(C(N)=O)O1	REAL250004930653	0	34	0.0	-18.55	299.77	-0.43	-18.98
CCCCC(C(=O)N1C(C)CCS1(=O)=O)C(C)C	REAL250004930654	0	43	0.0	-11.87	313.09	4.89	-6.98
COC(C(=O)N1C(C)CCS1(=O)=O)C1CCC1	REAL250004930655	0	36	0.0	-13.16	280.12	2.96	-10.20
CC1CCS(=O)(=O)N1C(=O)C1CCC2(CC2)CC1	REAL250004930656	0	39	0.0	-12.43	299.47	4.82	-7.61
CC1CCS(=O)(=O)N1C(=O)C1CCC2=CC(F)=CC=C21	REAL250004930657	0	36	0.0	-14.09	295.73	5.07	-9.02
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C=C1Cl	REAL250004930658	0	29	0.0	-20.10	259.65	2.17	-17.93
COC1=CC=C(C=CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930659	0	37	0.0	-16.55	306.62	3.80	-12.75
CC1CCS(=O)(=O)N1C(=O)C1=C(Cl)SC=C1	REAL250004930660	0	26	0.0	-14.87	247.50	2.79	-12.08
CC(=CC(=O)N1C(C)CCS1(=O)=O)C1=CC=CS1	REAL250004930661	0	33	0.0	-14.42	285.63	4.36	-10.06
CC1CCS(=O)(=O)N1C(=O)CCC1=CN(C)N=N1	REAL250004930662	0	34	0.0	-21.39	285.59	1.31	-20.08
CCOCCOCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930663	0	42	0.0	-16.22	339.84	2.07	-14.15
CSC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(C)O1	REAL250004930664	0	33	0.0	-17.05	280.65	3.28	-13.77
CC(=O)NC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=N1	REAL250004930665	0	35	0.0	-22.97	287.83	1.74	-21.23
CC1=CC=NN1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930666	0	32	0.0	-18.18	269.37	1.89	-16.29
CC1CCS(=O)(=O)N1C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004930667	0	32	0.0	-21.00	272.51	4.80	-16.20
COC1=NOC(CCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930668	0	35	0.0	-15.64	296.72	0.41	-15.23
CC1CCS(=O)(=O)N1C(=O)CC1=CC(C2CC2)=NO1	REAL250004930669	0	35	0.0	-16.81	294.49	3.70	-13.11
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2SC=CC2=C1	REAL250004930670	0	31	0.0	-19.95	266.69	2.51	-17.44
CC1CCS(=O)(=O)N1C(=O)C1=CSC=C1Cl	REAL250004930671	0	26	0.0	-14.89	247.78	2.74	-12.15
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004930672	0	40	0.0	-14.32	312.44	3.24	-11.08
CCC(CC(=O)N1C(C)CCS1(=O)=O)C(C)(C)C	REAL250004930673	0	43	0.0	-11.59	306.72	4.34	-7.25
CCC1=CC=C(F)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930674	0	35	0.0	-15.65	284.07	4.61	-11.04
COCC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CS1	REAL250004930675	0	33	0.0	-16.25	285.47	2.01	-14.24
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C=CN(C)C2=C1	REAL250004930676	0	36	0.0	-19.93	289.58	4.80	-15.13
CC1CCS(=O)(=O)N1C(=O)C1=CN2CCC(C)CC2=N1	REAL250004930677	0	39	0.0	-20.60	306.83	4.98	-15.62
CC1CCS(=O)(=O)N1C(=O)CC1CCC(F)(F)CC1	REAL250004930678	0	38	0.0	-13.08	298.37	4.43	-8.65
CC1=CC=CC([C@@H]2C[C@H]2C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930679	0	39	0.0	-14.67	316.71	5.99	-8.68
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(F)F)O1	REAL250004930680	0	29	0.0	-15.74	258.25	3.58	-12.16
CC1CCS(=O)(=O)N1C(=O)C1=C(C(F)F)N=CO1	REAL250004930681	0	28	0.0	-19.17	247.62	0.09	-19.08
CC1=NC=C(C=CC(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930682	0	32	0.0	-16.45	284.31	2.48	-13.97
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC2=CC=NN21	REAL250004930683	0	31	0.0	-22.46	269.28	1.95	-20.51
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(C(N)=O)N=C1	REAL250004930684	0	35	0.0	-17.69	299.20	-0.92	-18.61
CC1CCS(=O)(=O)N1C(=O)C1=CN2CCOCC2=N1	REAL250004930685	0	34	0.0	-20.92	276.93	2.01	-18.91
CCC1=NOC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930686	0	31	0.0	-14.30	253.79	2.09	-12.21
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004930687	0	33	0.0	-15.58	279.76	3.58	-12.00
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004930688	0	34	0.0	-24.80	274.34	-0.66	-25.46
CCC(NC(C)=O)C(=O)N1C(C)CCS1(=O)=O	REAL250004930689	0	35	0.0	-17.84	276.77	0.10	-17.74
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(F)=C1F	REAL250004930690	0	32	0.0	-17.57	273.99	4.01	-13.56
CC1=CN2C=C(C(=O)N3C(C)CCS3(=O)=O)N=C2C=C1	REAL250004930691	0	35	0.0	-22.26	290.58	5.37	-16.89
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NC=CC=C2S1	REAL250004930692	0	31	0.0	-18.43	268.35	3.11	-15.32
CC1CCS(=O)(=O)N1C(=O)C1COC(=O)N1C	REAL250004930693	0	31	0.0	-17.44	251.39	0.46	-16.98
CC1CCS(=O)(=O)N1C(=O)C1=NC=C2C=CC=CN21	REAL250004930694	0	32	0.0	-22.77	266.09	4.75	-18.02
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1CC1CCC1	REAL250004930695	0	39	0.0	-15.80	305.07	3.89	-11.91
CC1=CC(C)=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930696	0	32	0.0	-14.86	265.27	4.08	-10.78
CC1CCS(=O)(=O)N1C(=O)C1CC1(C)Br	REAL250004930697	0	29	0.0	-13.32	255.55	3.04	-10.28
CC(=CC1CCC(C)CC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930698	0	45	0.0	-12.90	337.99	5.82	-7.08
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C2=CC=CC=C21	REAL250004930699	0	35	0.0	-21.51	290.48	3.81	-17.70
CC1CCS(=O)(=O)N1C(=O)C1C(C)OC(C)C1C	REAL250004930700	0	39	0.0	-12.97	293.85	2.21	-10.76
CC1CCS(=O)(=O)N1C(=O)CN1CC(=O)N(C)C1=O	REAL250004930701	0	34	0.0	-20.15	290.17	0.94	-19.21
CSC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CO1	REAL250004930702	0	30	0.0	-16.96	262.38	2.45	-14.51
CC1CCS(=O)(=O)N1C(=O)C1=COC(C(F)F)=C1	REAL250004930703	0	29	0.0	-17.99	253.19	2.33	-15.66
CC1CCS(=O)(=O)N1C(=O)C1CC(C2CC2)C1	REAL250004930704	0	36	0.0	-12.25	282.39	4.54	-7.71
CSCCCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930705	0	41	0.0	-13.73	338.06	5.38	-8.35
CC1CCS(=O)(=O)N1C(=O)C=CSC1=CC=CC=C1	REAL250004930706	0	34	0.0	-15.87	302.56	5.06	-10.81
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004930707	0	33	0.0	-13.94	285.64	4.31	-9.63
CC1CCS(=O)(=O)N1C(=O)CC1=C2CCCCN2N=C1	REAL250004930708	0	39	0.0	-17.67	311.07	3.42	-14.25
CC1C(C(=O)N2C(C)CCS2(=O)=O)C1C1CC1	REAL250004930709	0	36	0.0	-11.93	282.89	4.39	-7.54
CC1CCS(=O)(=O)N1C(=O)C1CCCC12CC2	REAL250004930710	0	36	0.0	-13.16	280.47	4.01	-9.15
COC1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930711	0	35	0.0	-17.21	283.50	1.32	-15.89
CC1CCS(=O)(=O)N1C(=O)CC1CC2=CC=CC=C2O1	REAL250004930712	0	37	0.0	-17.05	302.32	4.15	-12.90
COCCN1C=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930713	0	36	0.0	-15.78	295.11	0.80	-14.98
COC1=CC(C)=CC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930714	0	39	0.0	-16.74	309.26	3.88	-12.86
CC1CCS(=O)(=O)N1C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004930715	0	39	0.0	-13.42	315.46	5.93	-7.49
CC1CC(C(=O)N2C(C)CCS2(=O)=O)C(C)O1	REAL250004930716	0	36	0.0	-13.97	278.15	1.69	-12.28
CC1CCS(=O)(=O)N1C(=O)C1CC2CC1C1CC12	REAL250004930717	0	37	0.0	-11.58	263.32	4.29	-7.29
CC1CCS(=O)(=O)N1C(=O)C1CC2=CC=C(Cl)C=C21	REAL250004930718	0	33	0.0	-14.86	289.79	5.02	-9.84
CCN1C=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=N1	REAL250004930719	0	35	0.0	-16.78	279.70	2.35	-14.43
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(C#N)N=C1	REAL250004930720	0	32	0.0	-16.81	283.22	2.54	-14.27
CC1CCS(=O)(=O)N1C(=O)C1=CN=CC(C(F)F)=C1	REAL250004930721	0	31	0.0	-15.98	262.90	2.18	-13.80
CCOC(C(=O)N1C(C)CCS1(=O)=O)C1CCOC1	REAL250004930722	0	40	0.0	-12.05	298.41	2.89	-9.16
CC(C(=O)N1C(C)CCS1(=O)=O)C(C)C(C)(C)C	REAL250004930723	0	43	0.0	-11.16	295.95	4.29	-6.87
CC1CCS(=O)(=O)N1C(=O)C=CCCC1=CC=CC=C1	REAL250004930724	0	39	0.0	-15.22	323.37	6.17	-9.05
COC1=CN=C(C(=O)N2C(C)CCS2(=O)=O)C(F)=C1	REAL250004930725	0	32	0.0	-17.10	269.46	2.02	-15.08
CC1=NN(CC(C)C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930726	0	38	0.0	-17.68	309.60	3.31	-14.37
CC1CCS(=O)(=O)N1C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004930727	0	36	0.0	-28.28	299.31	3.39	-24.89
CC1=CN=C(F)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930728	0	31	0.0	-18.82	263.83	2.12	-16.70
CC1=CC(F)=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930729	0	31	0.0	-16.07	261.64	1.94	-14.13
CCOC1CC2(CC2C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930730	0	40	0.0	-16.30	317.99	3.69	-12.61
CC1CCS(=O)(=O)N1C(=O)C1=COC(C#N)=C1	REAL250004930731	0	27	0.0	-15.54	239.02	1.72	-13.82
CC1CCS(=O)(=O)N1C(=O)C1=CN(C(F)F)N=C1	REAL250004930732	0	29	0.0	-16.85	252.50	1.02	-15.83
CCCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930733	0	35	0.0	-14.55	291.42	4.97	-9.58
CCOCCCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930734	0	41	0.0	-13.98	327.36	3.40	-10.58
CC1CCS(=O)(=O)N1C(=O)C1=NC=C2CCCCN21	REAL250004930735	0	36	0.0	-20.04	282.89	4.30	-15.74
CCN1C=C(C(=O)N2C(C)CCS2(=O)=O)C(C2CC2)=N1	REAL250004930736	0	39	0.0	-17.07	311.22	3.92	-13.15
CC1CCS(=O)(=O)N1C(=O)C1CCC12CCOCC2	REAL250004930737	0	40	0.0	-13.96	299.04	2.69	-11.27
CC1CCS(=O)(=O)N1C(=O)C1=CN2C=CN=C2N=C1	REAL250004930738	0	31	0.0	-21.17	268.07	4.30	-16.87
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004930739	0	34	0.0	-22.96	277.07	3.44	-19.52
CCOC(C(=O)N1C(C)CCS1(=O)=O)C1CCCC1	REAL250004930740	0	42	0.0	-10.18	307.86	5.39	-4.79
CC1CC1C1CC1C(=O)N1C(C)CCS1(=O)=O	REAL250004930741	0	36	0.0	-13.33	290.25	4.61	-8.72
CCN1N=CC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930742	0	35	0.0	-19.53	277.24	2.25	-17.28
CC1CCS(=O)(=O)N1C(=O)C1=CN(CC2CC2)N=C1	REAL250004930743	0	36	0.0	-19.18	292.62	3.34	-15.84
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=NN1CCC#N	REAL250004930744	0	36	0.0	-21.39	298.09	2.74	-18.65
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2C=CNC2=C1	REAL250004930745	0	32	0.0	-20.65	260.64	1.27	-19.38
CCC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)N=C1	REAL250004930746	0	37	0.0	-17.04	303.78	3.82	-13.22
CC1CCS(=O)(=O)N1C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004930747	0	37	0.0	-14.85	273.68	3.24	-11.61
CSC1=NC=CN=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930748	0	31	0.0	-17.71	268.69	2.04	-15.67
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(C2CC2)O1	REAL250004930749	0	32	0.0	-17.48	271.34	1.67	-15.81
CC1=NC=C(CC(=O)N2C(C)CCS2(=O)=O)O1	REAL250004930750	0	31	0.0	-17.70	264.81	-0.38	-18.08
CC1CCS(=O)(=O)N1C(=O)CC1CCN(C)C1=O	REAL250004930751	0	36	0.0	-21.38	288.39	2.83	-18.55
CC1=CC(C)=C(CC(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930752	0	35	0.0	-14.67	298.68	4.52	-10.15
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(F)C=N1	REAL250004930753	0	31	0.0	-16.20	267.18	2.49	-13.71
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CC=C1F	REAL250004930754	0	33	0.0	-16.38	282.72	4.53	-11.85
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=C(F)C=C1	REAL250004930755	0	33	0.0	-14.92	283.61	4.56	-10.36
CC1=NC(C(C)C)=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930756	0	39	0.0	-16.03	311.87	2.98	-13.05
CC1CCS(=O)(=O)N1C(=O)C1=CC=CN2N=CC=C12	REAL250004930757	0	32	0.0	-20.14	274.71	2.99	-17.15
CC1CCS(=O)(=O)N1C(=O)C1CCC2=NN=CN2CC1	REAL250004930758	0	38	0.0	-19.87	296.87	4.75	-15.12
CC1CCS(=O)(=O)N1C(=O)CC1CCNC1=O	REAL250004930759	0	33	0.0	-20.66	266.14	0.60	-20.06
CC1CCS(=O)(=O)N1C(=O)C1CNC(=O)N1C	REAL250004930760	0	32	0.0	-18.20	262.30	-1.23	-19.43
CC1CCS(=O)(=O)N1C(=O)C1=CC(=O)N(C)C=N1	REAL250004930761	0	31	0.0	-20.59	261.05	2.95	-17.64
CC1CCS(=O)(=O)N1C(=O)C1CN(C)CC(C)O1	REAL250004930762	0	38	0.0	-16.20	292.85	0.49	-15.71
CC1CCS(=O)(=O)N1C(=O)C1C2(CC2)C12CC2	REAL250004930763	0	34	0.0	-14.66	282.39	4.74	-9.92
CC1CCS(=O)(=O)N1C(=O)C1=C(C(F)F)C=CS1	REAL250004930764	0	29	0.0	-18.36	254.48	3.53	-14.83
CC1CCS(=O)(=O)N1C(=O)CC1CCC(C)(C)CO1	REAL250004930765	0	42	0.0	-14.09	318.28	3.98	-10.11
CC1CCS(=O)(=O)N1C(=O)CC(C)(C)CC(F)F	REAL250004930766	0	37	0.0	-12.92	285.09	3.63	-9.29
CC1CCS(=O)(=O)N1C(=O)C1CCC=CCC1	REAL250004930767	0	36	0.0	-12.34	272.91	4.00	-8.34
CCN1C=CC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930768	0	36	0.0	-18.13	281.14	4.20	-13.93
CC1CCS(=O)(=O)N1C(=O)CN1N=CC2=CC=CN=C21	REAL250004930769	0	34	0.0	-23.17	290.98	2.77	-20.40
CC(C)N1C(=O)CC[C@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930770	0	39	0.0	-16.40	305.79	2.92	-13.48
COC(=O)[C@@H]1CC[C@@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930771	0	35	0.0	-16.43	282.16	2.98	-13.45
CC1CCS(=O)(=O)N1C(=O)C=CC1=CSC=C1	REAL250004930772	0	30	0.0	-15.18	267.14	3.47	-11.71
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(Cl)C=N1	REAL250004930773	0	31	0.0	-15.82	277.53	2.90	-12.92
CC1CCS(=O)(=O)N1C(=O)C1=COC(C(C)(C)C)=N1	REAL250004930774	0	37	0.0	-17.03	301.49	1.90	-15.13
CC1CCS(=O)(=O)N1C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004930775	0	36	0.0	-12.71	292.01	4.84	-7.87
CC1CCS(=O)(=O)N1C(=O)CCC1CC(C)(C)CO1	REAL250004930776	0	42	0.0	-14.21	325.68	3.26	-10.95
CC1CCS(=O)(=O)N1C(=O)C12CC(C(C)(C)C)(C1)C2	REAL250004930777	0	42	0.0	-12.44	318.47	5.59	-6.85
CC1CCS(=O)(=O)N1C(=O)C1CC2CCC(C1)S2	REAL250004930778	0	37	0.0	-12.60	281.90	4.10	-8.50
CC1CCS(=O)(=O)N1C(=O)C1=CSC=C1C(F)F	REAL250004930779	0	29	0.0	-15.31	261.95	3.04	-12.27
CC(C)CN1C=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930780	0	38	0.0	-19.94	307.15	4.02	-15.92
CC1CCS(=O)(=O)N1C(=O)CCCCC1=CC=CC=C1	REAL250004930781	0	41	0.0	-13.64	331.73	6.39	-7.25
CC1CCS(=O)(=O)N1C(=O)CC1CC(C)(C)CO1	REAL250004930782	0	39	0.0	-14.90	304.11	3.12	-11.78
CC1CCS(=O)(=O)N1C(=O)C1CCCC(=O)N1C	REAL250004930783	0	36	0.0	-17.29	279.20	1.57	-15.72
CC1CCS(=O)(=O)N1C(=O)CNC(=O)N1CCCC1	REAL250004930784	0	38	0.0	-19.47	305.77	0.69	-18.78
CCN1N=C(C2CC2)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930785	0	39	0.0	-16.91	308.76	3.93	-12.98
CC1=CN2N=CC(C(=O)N3C(C)CCS3(=O)=O)=C2N=C1	REAL250004930786	0	34	0.0	-25.55	280.34	2.70	-22.85
CC1CCS(=O)(=O)N1C(=O)CC1CCC2(CCC2)O1	REAL250004930787	0	40	0.0	-15.62	311.55	4.01	-11.61
C=C1CCC(C(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004930788	0	36	0.0	-24.78	271.82	3.22	-21.56
CC1CCS(=O)(=O)N1C(=O)C1CCOC2(CCC2)C1	REAL250004930789	0	40	0.0	-13.18	302.20	3.04	-10.14
CC1CCS(=O)(=O)N1C(=O)C1CCC=CCCC1	REAL250004930790	0	39	0.0	-12.66	287.38	4.34	-8.32
CC1CCS(=O)(=O)N1C(=O)C1=C2CCCC2=NN1C	REAL250004930791	0	36	0.0	-18.72	293.14	2.78	-15.94
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1C1CC1	REAL250004930792	0	33	0.0	-16.65	266.85	2.62	-14.03
CC1=CN=C(F)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930793	0	31	0.0	-16.43	260.33	2.03	-14.40
CC(C(=O)N1C(C)CCS1(=O)=O)C1CCCO1	REAL250004930794	0	36	0.0	-28.92	270.31	2.33	-26.59
CC1CCS(=O)(=O)N1C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004930795	0	36	0.0	-13.49	293.72	4.40	-9.09
CC1=NC(C)=C(CC(=O)N2C(C)CCS2(=O)=O)S1	REAL250004930796	0	34	0.0	-15.88	293.58	2.51	-13.37
CC1CCS(=O)(=O)N1C(=O)COCC1=CC=CC=N1	REAL250004930797	0	35	0.0	-17.15	294.64	2.64	-14.51
CCN1C=C(Cl)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930798	0	33	0.0	-17.22	278.71	4.10	-13.12
CC1CCS(=O)(=O)N1C(=O)C1CCC2=NNC=C2C1C	REAL250004930799	0	39	0.0	-15.86	302.64	2.51	-13.35
CCOC(=O)[C@@H]1CC[C@@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930800	0	38	0.0	-16.69	305.23	3.73	-12.96
COC(=O)[C@@H]1C[C@@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930801	0	32	0.0	-17.24	270.14	2.88	-14.36
CC1CCS(=O)(=O)N1C(=O)C1=NNC2=C1CC(C)CC2	REAL250004930802	0	39	0.0	-18.87	303.79	3.30	-15.57
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004930803	0	36	0.0	-19.22	280.81	-0.28	-19.50
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004930804	0	36	0.0	-12.61	275.88	3.98	-8.63
CC1CCS(=O)(=O)N1C(=O)C1=NSC2=CC=CC=C21	REAL250004930805	0	31	0.0	-18.29	269.21	3.98	-14.31
CC1CCS(=O)(=O)N1C(=O)C[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004930806	0	39	0.0	-14.14	315.71	6.15	-7.99
CC(=O)C1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930807	0	33	0.0	-21.28	273.76	1.68	-19.60
CC1CCS(=O)(=O)N1C(=O)C1C2CCC(=O)C21	REAL250004930808	0	32	0.0	-15.44	251.12	2.62	-12.82
CC1CCS(=O)(=O)N1C(=O)C1=NN2CCCC(=O)C2=C1	REAL250004930809	0	35	0.0	-22.20	289.29	2.34	-19.86
CC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004930810	0	37	0.0	-16.80	291.94	4.20	-12.60
CCN1N=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C1CC1	REAL250004930811	0	39	0.0	-19.77	316.65	4.48	-15.29
COC1=NN(C)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930812	0	33	0.0	-19.71	271.68	-0.84	-20.55
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2N=CN(C)C2=N1	REAL250004930813	0	34	0.0	-20.68	283.39	4.95	-15.73
CC1=NNC2=C(C(=O)N3C(C)CCS3(=O)=O)C=CC=C12	REAL250004930814	0	35	0.0	-18.92	290.29	2.55	-16.37
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(C)=C1C#N	REAL250004930815	0	36	0.0	-14.78	294.82	4.47	-10.31
CCOC1C(C)C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930816	0	36	0.0	-15.78	294.09	2.41	-13.37
CC1CCS(=O)(=O)N1C(=O)C1CN(S(C)(=O)=O)C1	REAL250004930817	0	34	0.0	-19.77	290.46	-1.66	-21.43
CC1CCS(=O)(=O)N1C(=O)C1=CN(C)C(=O)N1C	REAL250004930818	0	33	0.0	-18.44	266.88	1.88	-16.56
CC1CCS(=O)(=O)N1C(=O)CCN1C=NN=N1	REAL250004930819	0	30	0.0	-20.57	258.34	1.19	-19.38
COC1=CC=C(CCC(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930820	0	38	0.0	-15.49	315.84	1.52	-13.97
CC1=CC(C)=C(CC(=O)N2C(C)CCS2(=O)=O)C(=O)N1	REAL250004930821	0	38	0.0	-24.80	310.42	2.11	-22.69
CC1CCS(=O)(=O)N1C(=O)C=CC1=CN(C)C=N1	REAL250004930822	0	33	0.0	-23.86	281.58	3.95	-19.91
CC1CCS(=O)(=O)N1C(=O)CC1CC=CCC1	REAL250004930823	0	36	0.0	-12.46	279.38	4.21	-8.25
CC1CCS(=O)(=O)N1C(=O)C1=C(C(F)F)SC=C1	REAL250004930824	0	29	0.0	-18.13	262.30	3.26	-14.87
CC1=CC(C)=NN1CCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930825	0	41	0.0	-18.24	332.97	3.86	-14.38
CC1CCS(=O)(=O)N1C(=O)C1=NC=CC2=CC=CN=C21	REAL250004930826	0	33	0.0	-23.88	274.74	3.44	-20.44
CC(C)C1CC(C(=O)N2C(C)CCS2(=O)=O)CCO1	REAL250004930827	0	42	0.0	-12.91	314.85	3.37	-9.54
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1CCOC2	REAL250004930828	0	37	0.0	-16.70	291.29	3.26	-13.44
CC1CCS(=O)(=O)N1C(=O)CC1CCCC1(F)F	REAL250004930829	0	35	0.0	-16.05	280.05	3.71	-12.34
COC1(C(=O)N2C(C)CCS2(=O)=O)CS(=O)(=O)C1	REAL250004930830	0	33	0.0	-17.41	272.05	-1.39	-18.80
CC1CCS(=O)(=O)N1C(=O)CC1CCC(C2CC2)O1	REAL250004930831	0	40	0.0	-15.33	316.30	4.24	-11.09
CC1CCS(=O)(=O)N1C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004930832	0	39	0.0	-12.21	283.28	4.40	-7.81
CC1=CC=C(C#N)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930833	0	33	0.0	-16.92	279.57	4.23	-12.69
CC1=CC(CC(=O)N2C(C)CCS2(=O)=O)=NO1	REAL250004930834	0	31	0.0	-18.74	263.50	2.20	-16.54
COC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CN=C1F	REAL250004930835	0	32	0.0	-16.29	271.82	0.89	-15.40
CC1=CC(Cl)=NC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930836	0	31	0.0	-16.52	273.78	3.72	-12.80
CC1=NOC(CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930837	0	31	0.0	-16.84	264.25	2.20	-14.64
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(C2CC2)N=C1N	REAL250004930838	0	36	0.0	-16.78	295.83	1.79	-14.99
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004930839	0	36	0.0	-16.63	298.82	2.98	-13.65
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CN2C=N1	REAL250004930840	0	32	0.0	-18.32	267.31	5.93	-12.39
CC1CCS(=O)(=O)N1C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004930841	0	32	0.0	-17.45	275.32	3.66	-13.79
C=CC1(CC(=O)N2C(C)CCS2(=O)=O)CCCCC1	REAL250004930842	0	42	0.0	-11.67	303.81	4.80	-6.87
CCOC(=O)[C@@H]1C[C@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930843	0	35	0.0	-16.98	295.00	3.42	-13.56
CC1CCS(=O)(=O)N1C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004930844	0	32	0.0	-19.30	275.46	3.68	-15.62
CC1=C2C=C(C(=O)N3C(C)CCS3(=O)=O)OC2=CC=C1	REAL250004930845	0	35	0.0	-19.45	291.10	5.56	-13.89
CC(C)N1C=CC(CC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930846	0	38	0.0	-19.30	309.56	3.16	-16.14
CC1CCS(=O)(=O)N1C(=O)C1=CN(C2CCC2)N=C1	REAL250004930847	0	36	0.0	-18.46	285.10	2.89	-15.57
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NC=CC=C2O1	REAL250004930848	0	31	0.0	-20.43	264.98	3.08	-17.35
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1C1CCC1	REAL250004930849	0	36	0.0	-16.12	282.25	3.15	-12.97
CC1=C(C=CC(=O)N2C(C)CCS2(=O)=O)SC=N1	REAL250004930850	0	32	0.0	-16.38	281.84	2.29	-14.09
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=C(Cl)C=C1	REAL250004930851	0	33	0.0	-14.54	293.93	5.01	-9.53
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1OCC2	REAL250004930852	0	34	0.0	-19.85	277.56	3.18	-16.67
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=C(C(C)(C)C)O1	REAL250004930853	0	41	0.0	-15.93	320.36	4.82	-11.11
CC1=CC(CCC(=O)N2C(C)CCS2(=O)=O)=NO1	REAL250004930854	0	34	0.0	-17.38	285.72	2.94	-14.44
CC(C)[N@@H+]1CCCC1C(=O)N1C(C)CCS1(=O)=O	REAL250004930855	0	41	1.0	-31.17	291.87	3.82	-27.35
CC(C)[N@H+]1CCCC1C(=O)N1C(C)CCS1(=O)=O	REAL250004930855	1	41	1.0	-31.13	294.43	3.97	-27.16
CC(C)N1CCCC1C(=O)N1C(C)CCS1(=O)=O	REAL250004930855	1	40	0.0	-13.03	289.43	1.69	-11.34
CC1CCS(=O)(=O)N1C(=O)C=CC1=CN=CC(F)=C1	REAL250004930856	0	32	0.0	-14.91	278.51	2.79	-12.12
CC[C@@H]1OCC[C@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004930857	0	36	0.0	-13.26	282.64	1.89	-11.37
CC1=CC=CC=C1C(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004930858	0	38	0.0	-13.17	295.26	5.13	-8.04
COC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NC=N1	REAL250004930859	0	31	0.0	-14.80	262.81	0.90	-13.90
COC1=NC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930860	0	31	0.0	-19.81	262.68	-0.30	-20.11
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CSCC(=O)N1	REAL250004930861	0	31	0.0	-15.44	259.55	-0.18	-15.62
CC1CCS(=O)(=O)N1C(=O)CC(C)(C)C(F)F	REAL250004930862	0	34	0.0	-12.72	270.50	3.09	-9.63
CC1CCS(=O)(=O)N1C(=O)[C@H]1CCC(=O)N1C	REAL250004930863	0	33	0.0	-17.13	267.33	1.44	-15.69
CC1CCS(=O)(=O)N1C(=O)C1=CC(C(F)F)=NC=N1	REAL250004930864	0	30	0.0	-15.98	263.92	3.33	-12.65
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004930865	0	29	0.0	-16.46	264.36	3.70	-12.76
CC1CCS(=O)(=O)N1C(=O)C1CCCCC1F	REAL250004930866	0	35	0.0	-14.25	272.33	3.64	-10.61
CC1=CN=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=C1	REAL250004930867	0	34	0.0	-19.19	282.82	2.72	-16.47
CC1CCS(=O)(=O)N1C(=O)CCNC(=O)C=CCl	REAL250004930868	0	33	0.0	-17.20	297.16	0.50	-16.70
CC1CCS(=O)(=O)N1C(=O)C1=C2C=COC2=CC=N1	REAL250004930869	0	31	0.0	-18.89	260.67	2.98	-15.91
CCCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(=O)N1	REAL250004930870	0	38	0.0	-20.94	316.45	2.19	-18.75
CCOC1=CC=CC(CC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004930871	0	38	0.0	-17.84	314.82	1.93	-15.91
CC1=CN=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004930872	0	34	0.0	-17.26	274.13	3.84	-13.42
CC1CCS(=O)(=O)N1C(=O)COC1CC[NH+](C)CC1	REAL250004930873	0	42	1.0	-44.54	322.87	3.78	-40.76
CC(C)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(=O)N1	REAL250004930874	0	38	0.0	-24.69	311.91	2.11	-22.58
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004930875	0	28	0.0	-14.85	253.39	1.63	-13.22
CC1CCS(=O)(=O)N1C(=O)C1=CN2CCCCC2=N1	REAL250004930876	0	36	0.0	-21.03	286.03	4.38	-16.65
CC1=NC2=C(C(=O)N3C(C)CCS3(=O)=O)C=CNC2=N1	REAL250004930877	0	34	0.0	-32.23	288.60	2.03	-30.20
CC1=NC2=C(C(=O)N3C(C)CCS3(=O)=O)C=CN=C2N1	REAL250004930877	1	34	0.0	-23.36	284.26	2.01	-21.35
CC1CCS(=O)(=O)N1C(=O)C1=CC(C2CC2)=NN1C	REAL250004930878	0	36	0.0	-17.14	286.79	3.09	-14.05
CCC1=C(C)C=C(C(=O)N2C(C)CCS2(=O)=O)C(=O)N1	REAL250004930879	0	38	0.0	-26.30	310.10	1.99	-24.31
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(CC2CC2)S1	REAL250004930880	0	36	0.0	-14.59	301.53	5.75	-8.84
CC1CCS(=O)(=O)N1C(=O)CC1CCCOCC1	REAL250004930881	0	39	0.0	-12.92	290.25	2.33	-10.59
C=CCN1C=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004930882	0	33	0.0	-16.34	274.26	2.30	-14.04
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL250004930883	0	39	0.0	-15.93	302.24	5.56	-10.37
CC1CCS(=O)(=O)N1C(=O)CC1=CN(C)N=N1	REAL250004930884	0	31	0.0	-22.79	263.36	0.56	-22.23
CC1=NOC(CCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930885	0	34	0.0	-15.80	285.72	2.99	-12.81
CC1CCS(=O)(=O)N1C(=O)CC1C(C)(C)C1(C)C	REAL250004930886	0	41	0.0	-12.69	310.41	4.67	-8.02
CC1CCS(=O)(=O)N1C(=O)C1CC2(C1)CC(C)(C)C2	REAL250004930887	0	42	0.0	-11.84	317.49	5.25	-6.59
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL250004930888	0	44	0.0	-12.10	322.51	5.02	-7.08
CC(C)CC(C(=O)N1C(C)CCS1(=O)=O)C(C)C	REAL250004930889	0	43	0.0	-11.33	304.97	4.73	-6.60
CC1CCS(=O)(=O)N1C(=O)C1C2CCC(C2)C1(C)C	REAL250004930890	0	42	0.0	-11.46	296.32	4.72	-6.74
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC(C(N)=O)=C1	REAL250004930891	0	36	0.0	-21.60	301.87	0.79	-20.81
C[C@@H](C(=O)N1C(C)CCS1(=O)=O)N1C=NN=N1	REAL250004930892	0	30	0.0	-19.17	251.86	0.78	-18.39
C=C(F)C1(CC(=O)N2C(C)CCS2(=O)=O)CCC1	REAL250004930893	0	36	0.0	-12.70	283.53	3.89	-8.81
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C#N)C=C1F	REAL250004930894	0	30	0.0	-15.51	268.23	3.67	-11.84
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004930895	0	32	0.0	-18.39	267.40	-1.82	-20.21
CC1CCS(=O)(=O)N1C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004930896	0	32	0.0	-23.20	270.30	-0.59	-23.79
CC1CCS(=O)(=O)N1C(=O)COC1(C)CCCC1	REAL250004930897	0	39	0.0	-15.49	300.92	3.74	-11.75
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004930898	0	34	0.0	-18.22	281.53	4.95	-13.27
CC1CCS(=O)(=O)N1C(=O)CCC1CC(F)(F)C1	REAL250004930899	0	35	0.0	-13.71	290.32	4.06	-9.65
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)N=C1F	REAL250004930900	0	31	0.0	-19.08	262.18	3.23	-15.85
CC1CCS(=O)(=O)N1C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004930901	0	34	0.0	-14.74	269.28	1.82	-12.92
CC1CCS(=O)(=O)N1C(=O)CCC1CC1(C)C	REAL250004930902	0	38	0.0	-12.54	300.52	4.52	-8.02
CC1CCS(=O)(=O)N1C(=O)COC1=CC=C(F)C=N1	REAL250004930903	0	32	0.0	-16.85	280.31	1.34	-15.51
CC1CCS(=O)(=O)N1C(=O)CC1COCC(C)(C)O1	REAL250004930904	0	40	0.0	-15.29	309.83	2.23	-13.06
CC1CCS(=O)(=O)N1C(=O)C1CCOC(C)(C)C1	REAL250004930905	0	39	0.0	-26.27	286.22	1.61	-24.66
CC1CCS(=O)(=O)N1C(=O)CCCCC(F)(F)F	REAL250004930906	0	34	0.0	-13.62	289.96	3.75	-9.87
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004930907	0	33	0.0	-14.38	277.07	1.69	-12.69
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL250004930908	0	40	0.0	-15.91	302.85	5.37	-10.54
COC1CCCC1C(=O)N1C(C)CCS1(=O)=O	REAL250004930909	0	36	0.0	-13.53	277.21	2.04	-11.49
CC1CCS(=O)(=O)N1C(=O)C1CC2CCCC21	REAL250004930910	0	36	0.0	-12.33	272.72	4.11	-8.22
COC(=O)[C@H]1C[C@@H](C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004930911	0	35	0.0	-16.19	286.45	3.02	-13.17
CCC1=NC(C(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004930912	0	31	0.0	-17.08	269.12	2.75	-14.33
CC1CCS(=O)(=O)N1C(=O)C1CCC2CC2CC1	REAL250004930913	0	39	0.0	-12.13	290.44	4.74	-7.39
CC1CCS(=O)(=O)N1C(=O)CC1CCC=CCC1	REAL250004930914	0	39	0.0	-11.99	293.35	4.72	-7.27
CC1CCS(=O)(=O)N1C(=O)C1=CCCOCC1	REAL250004930915	0	34	0.0	-14.03	270.46	1.65	-12.38
CC1CCS(=O)(=O)N1C(=O)C1=CCCC(C)(C)C1	REAL250004930916	0	39	0.0	-13.42	297.58	4.38	-9.04
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CN=C1	REAL250004930917	0	32	0.0	-17.37	272.09	2.73	-14.64
CSC1=CC=CC=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930918	0	36	0.0	-16.39	304.87	4.94	-11.45
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C2CC2)O1	REAL250004930919	0	33	0.0	-17.57	276.62	4.88	-12.69
COC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C(C)=C1	REAL250004930920	0	39	0.0	-15.37	313.66	3.81	-11.56
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C(C(F)F)=C1	REAL250004930921	0	32	0.0	-19.01	276.66	2.35	-16.66
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2SCCN12	REAL250004930922	0	31	0.0	-22.43	262.60	2.27	-20.16
CC1CCS(=O)(=O)N1C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004930923	0	37	0.0	-13.65	282.92	4.61	-9.04
CC1CCS(=O)(=O)N1C(=O)C1CC2CC2CC1C	REAL250004930924	0	39	0.0	-12.41	292.72	4.52	-7.89
CC1CCS(=O)(=O)N1C(=O)C1=CN(C)C=CC1=O	REAL250004930925	0	32	0.0	-33.20	271.86	2.40	-30.80
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2SC=NC2=C1	REAL250004930926	0	31	0.0	-20.61	266.98	2.43	-18.18
CC1CCS(=O)(=O)N1C(=O)CC1=NOC(C2CC2)=C1	REAL250004930927	0	35	0.0	-18.23	295.13	3.79	-14.44
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CC=C1	REAL250004930928	0	33	0.0	-15.64	277.22	4.49	-11.15
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CC=C1Cl	REAL250004930929	0	33	0.0	-15.75	291.46	4.92	-10.83
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CC(F)=C1	REAL250004930930	0	33	0.0	-14.71	283.63	4.56	-10.15
COC1=CC(C#N)=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930931	0	34	0.0	-16.67	291.02	3.03	-13.64
CC1CCS(=O)(=O)N1C(=O)COC1CCCCCC1	REAL250004930932	0	42	0.0	-14.84	316.08	4.40	-10.44
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004930933	0	39	0.0	-11.46	284.81	4.69	-6.77
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL250004930934	0	39	0.0	-15.75	301.16	5.61	-10.14
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004930935	0	37	0.0	-16.78	295.16	4.10	-12.68
CC1CCS(=O)(=O)N1C(=O)C1=NC=CC2=NC=NC=C21	REAL250004930936	0	32	0.0	-15.78	266.47	2.76	-13.02
CC1=NOC=C1CC(=O)N1C(C)CCS1(=O)=O	REAL250004930937	0	31	0.0	-16.30	263.53	1.99	-14.31
CC1CCS(=O)(=O)N1C(=O)CC1=C(Cl)C=NN1C	REAL250004930938	0	32	0.0	-16.03	284.97	2.05	-13.98
CC1CCS(=O)(=O)N1C(=O)C1=CN2CCOCC2=C1	REAL250004930939	0	35	0.0	-18.97	277.16	2.09	-16.88
CC1CCS(=O)(=O)N1C(=O)CC1CCC2CC2C1	REAL250004930940	0	39	0.0	-12.10	294.97	4.91	-7.19
CC1=NSC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930941	0	28	0.0	-15.75	243.79	1.77	-13.98
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CC=CN2C=N1	REAL250004930942	0	32	0.0	-24.05	267.02	5.53	-18.52
CC1=CC=CN2N=C(C(=O)N3C(C)CCS3(=O)=O)C=C12	REAL250004930943	0	35	0.0	-22.96	291.05	4.18	-18.78
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2C=NN(C)C2=C1	REAL250004930944	0	34	0.0	-17.54	279.83	1.11	-16.43
CCOCCOCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930945	0	39	0.0	-15.83	318.34	1.30	-14.53
CC1CCS(=O)(=O)N1C(=O)COC1(C)CCOCC1	REAL250004930946	0	40	0.0	-15.66	307.16	1.99	-13.67
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004930947	0	37	0.0	-16.24	295.64	2.71	-13.53
CC1=CSC(CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004930948	0	32	0.0	-14.27	279.19	3.80	-10.47
CC1CCS(=O)(=O)N1C(=O)C1CC2(CC2(F)F)C1	REAL250004930949	0	33	0.0	-13.83	277.54	3.92	-9.91
CC1CCS(=O)(=O)N1C(=O)C=CC1=NC=CS1	REAL250004930950	0	29	0.0	-17.82	264.84	1.83	-15.99
COC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004930951	0	36	0.0	-16.40	285.23	3.12	-13.28
COC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CS1	REAL250004930952	0	30	0.0	-17.86	263.15	1.74	-16.12
CC1CCS(=O)(=O)N1C(=O)C1C(F)(F)C12CCC2	REAL250004930953	0	33	0.0	-15.17	276.09	3.87	-11.30
COCC1(CC(=O)N2C(C)CCS2(=O)=O)CCCC1	REAL250004930954	0	42	0.0	-13.04	316.91	3.31	-9.73
CC1CCS(=O)(=O)N1C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004930955	0	32	0.0	-25.80	274.77	0.50	-25.30
CC1CCS(=O)(=O)N1C(=O)CCC(=O)N(C)C	REAL250004930956	0	35	0.0	-18.87	284.72	1.31	-17.56
CC1CCS(=O)(=O)N1C(=O)CCC[N+](=O)[O-]	REAL250004930957	0	30	0.0	-16.33	257.93	2.21	-14.12
C[C@H](CC1CCCCC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004930958	0	44	0.0	-12.35	326.67	5.39	-6.96
CC1=CC(COCC(=O)N2C(C)CCS2(=O)=O)=NO1	REAL250004930959	0	35	0.0	-17.49	298.01	2.50	-14.99
CCCN1C=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=N1	REAL250004930960	0	38	0.0	-16.33	301.18	3.11	-13.22
CCCN1N=CC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004930961	0	38	0.0	-18.95	299.33	3.03	-15.92
CC1CCS(=O)(=O)N1C(=O)COCC(F)(F)F	REAL250004930962	0	29	0.0	-16.74	261.48	1.74	-15.00
CC1CCS(=O)(=O)N1C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004930963	0	43	0.0	-11.85	328.39	6.09	-5.76
CC1CCS(=O)(=O)N1C(=O)C1=C2SC=CC2=NC=C1	REAL250004930964	0	31	0.0	-17.93	273.28	2.76	-15.17
CC1CCS(=O)(=O)N1C(=O)C1=COC2=C1COC2	REAL250004930965	0	31	0.0	-16.95	254.49	0.70	-16.25
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004930966	0	38	0.0	-15.44	295.49	3.89	-11.55
CC1CCS(=O)(=O)N1C(=O)CN1C=C(C#N)C=N1	REAL250004930967	0	30	0.0	-18.97	268.81	1.86	-17.11
CC1=CN2C=C(C(=O)N3C(C)CCS3(=O)=O)SC2=N1	REAL250004930968	0	32	0.0	-19.32	276.68	4.02	-15.30
CC1CCS(=O)(=O)N1C(=O)CCC1=CON=C1	REAL250004930969	0	31	0.0	-15.53	263.78	2.23	-13.30
CC1=CC(C2CC2)=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004930970	0	38	0.0	-17.05	304.54	4.07	-12.98
CC1CCS(=O)(=O)N1C(=O)C1C2CCOCC21	REAL250004930971	0	34	0.0	-13.42	258.98	3.14	-10.28
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004930972	0	35	0.0	-15.56	289.92	3.59	-11.97
CC1=CC=C(C(C)CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930973	0	41	0.0	-13.26	323.65	5.95	-7.31
CCC1=C(C(=O)N2C(C)CCS2(=O)=O)C=C(C)O1	REAL250004930974	0	35	0.0	-16.15	279.62	3.65	-12.50
CCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(C)O1	REAL250004930975	0	35	0.0	-16.07	279.63	3.65	-12.42
CC1CCS(=O)(=O)N1C(=O)C1=C2C(=CC=C1)N=NN2C	REAL250004930976	0	34	0.0	-17.85	278.94	1.49	-16.36
CC1CCS(=O)(=O)N1C(=O)C1(F)CCOC1C	REAL250004930977	0	33	0.0	-13.69	254.93	1.34	-12.35
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004930978	0	36	0.0	-20.26	300.15	3.08	-17.18
CC1CCS(=O)(=O)N1C(=O)C1=COC2=C1C(=O)NCC2	REAL250004930979	0	34	0.0	-27.32	274.95	1.21	-26.11
COC(C(=O)N1C(C)CCS1(=O)=O)C1CCCOC1	REAL250004930980	0	40	0.0	-14.63	305.09	2.03	-12.60
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C(=C1)C=CN2C	REAL250004930981	0	36	0.0	-21.00	289.44	4.83	-16.17
CC1CCS(=O)(=O)N1C(=O)C1=C(F)C=C2OC=CC2=C1	REAL250004930982	0	32	0.0	-18.36	274.76	3.63	-14.73
CCC(C)(C)CCCC(=O)N1C(C)CCS1(=O)=O	REAL250004930983	0	43	0.0	-12.26	319.79	4.77	-7.49
CC1=CC=C([C@@H]2C[C@H]2C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004930984	0	39	0.0	-14.54	316.70	6.00	-8.54
CCCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(C)O1	REAL250004930985	0	38	0.0	-15.81	301.12	4.43	-11.38
CC1CCS(=O)(=O)N1C(=O)C1=C2C(=CC=N1)C=CN2C	REAL250004930986	0	35	0.0	-22.57	291.23	3.02	-19.55
CCC1=C(C(=O)N2C(C)CCS2(=O)=O)OC=N1	REAL250004930987	0	31	0.0	-17.10	257.51	0.56	-16.54
CC1CCS(=O)(=O)N1C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004930988	0	40	0.0	-15.13	304.14	3.76	-11.37
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004930989	0	33	0.0	-21.52	272.07	1.58	-19.94
CC1=C(C(=O)N2C(C)CCS2(=O)=O)N=CS1	REAL250004930990	0	28	0.0	-16.92	242.76	2.14	-14.78
CC1CCS(=O)(=O)N1C(=O)C1=CSC2=NC=CN12	REAL250004930991	0	29	0.0	-18.29	263.96	2.75	-15.54
CSC(C(=O)N1C(C)CCS1(=O)=O)C(C)C	REAL250004930992	0	35	0.0	-13.30	279.43	3.19	-10.11
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004930993	0	31	0.0	-16.70	267.26	-2.38	-19.08
CC1CCS(=O)(=O)N1C(=O)C1=CC(C2CCC2)=NN1C	REAL250004930994	0	39	0.0	-16.67	302.31	3.56	-13.11
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(C)=N1	REAL250004930995	0	34	0.0	-16.36	273.62	2.58	-13.78
CC1CCS(=O)(=O)N1C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004930996	0	36	0.0	-16.12	296.65	5.39	-10.73
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004930997	0	35	0.0	-12.01	288.24	4.57	-7.44
CC1CCS(=O)(=O)N1C(=O)C1CCCC2=NC=NN21	REAL250004930998	0	35	0.0	-21.03	281.90	3.45	-17.58
CCOC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)N=C1	REAL250004930999	0	38	0.0	-17.25	312.20	2.60	-14.65
CCC1=CNC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931000	0	33	0.0	-17.33	262.61	2.45	-14.88
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=C(F)N=C1	REAL250004931001	0	32	0.0	-17.53	278.50	2.67	-14.86
CC1CCS(=O)(=O)N1C(=O)C1=CC2=NC=NN2C=C1	REAL250004931002	0	31	0.0	-19.28	269.12	3.61	-15.67
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004931003	0	37	0.0	-13.28	272.58	2.05	-11.23
CC1CCS(=O)(=O)N1C(=O)C1=C2C=NN(C)C2=NC=N1	REAL250004931004	0	33	0.0	-15.93	277.49	3.29	-12.64
CC1=CC=C(Cl)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931005	0	32	0.0	-16.03	277.56	4.38	-11.65
CCC(CCOC)C(=O)N1C(C)CCS1(=O)=O	REAL250004931006	0	38	0.0	-13.54	291.21	1.94	-11.60
CC1CCS(=O)(=O)N1C(=O)CC1=CC=NN1C	REAL250004931007	0	32	0.0	-16.83	267.66	1.54	-15.29
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1CCF	REAL250004931008	0	32	0.0	-15.01	262.92	1.94	-13.07
CCC1=C(C(=O)N2C(C)CCS2(=O)=O)N=CS1	REAL250004931009	0	31	0.0	-16.70	264.25	2.90	-13.80
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2SC=CN12	REAL250004931010	0	29	0.0	-22.14	252.44	2.68	-19.46
CC1=NC=C(CCC(=O)N2C(C)CCS2(=O)=O)S1	REAL250004931011	0	34	0.0	-14.98	295.50	2.77	-12.21
CCCN1C=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931012	0	35	0.0	-20.03	287.36	3.25	-16.78
CCC(C)N1N=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931013	0	38	0.0	-16.16	294.70	3.18	-12.98
C[C@H](CC(F)(F)F)C(=O)N1C(C)CCS1(=O)=O	REAL250004931014	0	31	0.0	-12.32	257.19	2.70	-9.62
CCN1C=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931015	0	33	0.0	-17.81	260.92	3.57	-14.24
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004931016	0	33	0.0	-12.14	270.98	3.70	-8.44
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C(CCCC2)O1	REAL250004931017	0	36	0.0	-17.76	286.72	5.18	-12.58
CC1CCS(=O)(=O)N1C(=O)CN1CCNC(=O)C1	REAL250004931018	0	35	0.0	-19.24	279.59	-2.61	-21.85
CC1CC(=O)NC1C(=O)N1C(C)CCS1(=O)=O	REAL250004931019	0	33	0.0	-16.01	262.30	-0.51	-16.52
CCC1CC(C(=O)N2C(C)CCS2(=O)=O)CCC1=O	REAL250004931020	0	40	0.0	-13.82	306.24	4.07	-9.75
CC1CCS(=O)(=O)N1C(=O)C1=C2C=COC2=CC=C1F	REAL250004931021	0	32	0.0	-20.21	280.89	3.54	-16.67
CC1CCS(=O)(=O)N1C(=O)C1CC2(C1)CCOC2	REAL250004931022	0	37	0.0	-13.25	286.10	2.19	-11.06
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CCCC2=N1	REAL250004931023	0	35	0.0	-18.17	280.95	4.46	-13.71
CC1CCS(=O)(=O)N1C(=O)C1=COC2=C1CCCC2	REAL250004931024	0	36	0.0	-17.24	280.04	3.96	-13.28
CCC1(CC)CC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004931025	0	41	0.0	-11.95	305.49	4.65	-7.30
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004931026	0	39	0.0	-12.63	294.38	4.57	-8.06
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004931027	0	35	0.0	-18.24	290.66	3.49	-14.75
COC1=CC=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931028	0	32	0.0	-19.64	265.51	0.79	-18.85
CC1CCS(=O)(=O)N1C(=O)C1=NN2CCNC(=O)C2=C1	REAL250004931029	0	34	0.0	-23.63	283.62	-0.77	-24.40
CC(=O)OCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004931030	0	34	0.0	-16.70	285.86	2.77	-13.93
CC(=O)NC(CC(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004931031	0	41	0.0	-16.47	312.05	1.33	-15.14
CC1=C(C)OC(CCC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931032	0	37	0.0	-17.53	306.84	0.95	-16.58
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1CNC2=O	REAL250004931033	0	34	0.0	-17.96	283.73	0.72	-17.24
CC1CCS(=O)(=O)N1C(=O)C1=CN(C2COC2)N=N1	REAL250004931034	0	33	0.0	-20.81	275.90	-0.72	-21.53
CC1CCS(=O)(=O)N1C(=O)C1=NN(CCF)C=C1	REAL250004931035	0	32	0.0	-19.06	272.45	2.63	-16.43
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=C(F)N=C1	REAL250004931036	0	34	0.0	-15.84	290.06	2.99	-12.85
CC1=NC=C(CC(=O)N2C(C)CCS2(=O)=O)S1	REAL250004931037	0	31	0.0	-15.58	274.10	1.99	-13.59
CCCC(CC)CC(=O)N1C(C)CCS1(=O)=O	REAL250004931038	0	40	0.0	-12.04	303.45	4.45	-7.59
CC1CCS(=O)(=O)N1C(=O)C1=COC2=C1CSC2	REAL250004931039	0	31	0.0	-15.81	264.67	2.86	-12.95
CC1=CC=C2OC=C(C(=O)N3C(C)CCS3(=O)=O)C2=C1	REAL250004931040	0	35	0.0	-18.46	285.21	4.27	-14.19
CC1=CC=C2C(C(=O)N3C(C)CCS3(=O)=O)=COC2=C1	REAL250004931041	0	35	0.0	-17.93	285.18	4.29	-13.64
CC1CCS(=O)(=O)N1C(=O)C1C(F)(F)C12CC2	REAL250004931042	0	30	0.0	-15.85	262.93	3.41	-12.44
CC1CCS(=O)(=O)N1C(=O)C(F)C1=CC=C(F)C=C1	REAL250004931043	0	32	0.0	-14.35	276.59	4.10	-10.25
C=CCOC(=O)NCC(=O)N1C(C)CCS1(=O)=O	REAL250004931044	0	34	0.0	-16.12	291.60	-0.40	-16.52
COCC1=C(C(=O)N2C(C)CCS2(=O)=O)OC=C1	REAL250004931045	0	33	0.0	-17.06	275.46	2.32	-14.74
CC1CCS(=O)(=O)N1C(=O)C1=CN(CCCF)N=N1	REAL250004931046	0	34	0.0	-24.27	289.45	1.95	-22.32
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C(S1)N(C)N=C2	REAL250004931047	0	32	0.0	-16.98	276.07	2.71	-14.27
CC1CCS(=O)(=O)N1C(=O)C1CC2C=CCC(C2)C1	REAL250004931048	0	40	0.0	-23.78	285.42	4.05	-19.73
COC1=CN=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931049	0	32	0.0	-17.81	260.15	0.58	-17.23
CC1CCS(=O)(=O)N1C(=O)C[C@H]1COC(=O)N1	REAL250004931050	0	31	0.0	-19.26	258.74	-1.60	-20.86
CC1=CNC(CCC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931051	0	35	0.0	-18.24	290.12	2.10	-16.14
COC(C(=O)N1C(C)CCS1(=O)=O)C1CC(F)(F)C1	REAL250004931052	0	36	0.0	-12.69	287.65	4.05	-8.64
CC1CCS(=O)(=O)N1C(=O)COC1CCCOC1	REAL250004931053	0	37	0.0	-15.66	294.95	1.57	-14.09
CC1CCS(=O)(=O)N1C(=O)C1CC(C)(C(C)(C)C)C1	REAL250004931054	0	44	0.0	-11.78	317.60	4.85	-6.93
CC1=CC(CCC(=O)N2C(C)CCS2(=O)=O)=NN1C	REAL250004931055	0	38	0.0	-18.73	311.11	2.98	-15.75
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C(F)=C1	REAL250004931056	0	29	0.0	-16.34	250.99	1.57	-14.77
CC1CCS(=O)(=O)N1C(=O)C1C(C)(C)C1(F)F	REAL250004931057	0	32	0.0	-14.57	263.95	3.09	-11.48
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004931058	0	34	0.0	-18.76	277.99	0.56	-18.20
CC1CCS(=O)(=O)N1C(=O)C1=NC=C(Cl)C=N1	REAL250004931059	0	27	0.0	-16.51	247.79	2.35	-14.16
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(C#N)C=C1F	REAL250004931060	0	33	0.0	-16.29	293.69	4.43	-11.86
CCC(CC(=O)N1C(C)CCS1(=O)=O)C1CC1	REAL250004931061	0	38	0.0	-12.16	295.84	4.51	-7.65
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CCOCC2=C1	REAL250004931062	0	37	0.0	-16.96	289.37	3.15	-13.81
CC(=O)C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1F	REAL250004931063	0	34	0.0	-18.78	280.44	3.61	-15.17
CC1CCS(=O)(=O)N1C(=O)C1CC2(CC(=O)N2)C1	REAL250004931064	0	34	0.0	-16.56	277.23	-0.74	-17.30
CC1CCS(=O)(=O)N1C(=O)C1CCC2=NN=NN2C1	REAL250004931065	0	34	0.0	-17.91	275.73	1.03	-16.88
COCN1N=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931066	0	33	0.0	-18.12	269.11	-0.44	-18.56
CC1CCS(=O)(=O)N1C(=O)CN1N=NN=C1C1CC1	REAL250004931067	0	34	0.0	-20.31	289.17	1.89	-18.42
CCN1C=C(Cl)C(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931068	0	32	0.0	-19.82	280.97	3.02	-16.80
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=NC=N1	REAL250004931069	0	31	0.0	-18.89	269.59	2.78	-16.11
CCC(C(=O)N1C(C)CCS1(=O)=O)C1CCOCC1	REAL250004931070	0	42	0.0	-12.71	312.20	2.96	-9.75
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004931071	0	31	0.0	-14.88	262.95	-0.75	-15.63
CC1CCS(=O)(=O)N1C(=O)CCC1CCC(=O)NC1	REAL250004931072	0	39	0.0	-17.48	306.81	1.00	-16.48
CC1CCS(=O)(=O)N1C(=O)C(F)CC1CCCC1	REAL250004931073	0	38	0.0	-13.94	296.15	4.35	-9.59
CC1CCS(=O)(=O)N1C(=O)C1CC2(C1)CCCO2	REAL250004931074	0	37	0.0	-14.03	287.44	2.40	-11.63
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004931075	0	34	0.0	-23.04	278.03	0.56	-22.48
COC1C[C@@H]2CC(C(=O)N3C(C)CCS3(=O)=O)C[C@H]12	REAL250004931076	0	40	0.0	-12.40	301.96	3.15	-9.25
CC1=CC2=C(C(=O)N3C(C)CCS3(=O)=O)C=CC=C2O1	REAL250004931077	0	35	0.0	-18.86	290.81	4.41	-14.45
CC1CCS(=O)(=O)N1C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004931078	0	36	0.0	-14.91	285.88	5.07	-9.84
CC1CCS(=O)(=O)N1C(=O)CC12CCC(CC1)C2(C)C	REAL250004931079	0	45	0.0	-11.83	321.95	5.37	-6.46
CC1CCS(=O)(=O)N1C(=O)C1CCC2(CCC2)CC1	REAL250004931080	0	42	0.0	-12.30	311.67	5.19	-7.11
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CSC2=CC=C1	REAL250004931081	0	32	0.0	-16.50	277.15	4.55	-11.95
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C=CSC2=C1	REAL250004931082	0	32	0.0	-18.29	272.76	4.45	-13.84
COC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(C)=N1	REAL250004931083	0	35	0.0	-18.34	284.27	0.45	-17.89
COCCC(C)(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004931084	0	41	0.0	-12.75	308.47	2.47	-10.28
CCSC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004931085	0	32	0.0	-14.24	265.03	3.05	-11.19
CC1CCS(=O)(=O)N1C(=O)CC1COCCO1	REAL250004931086	0	34	0.0	-15.51	272.39	0.91	-14.60
CC1CCS(=O)(=O)N1C(=O)CC(C)(C)C(C)(F)F	REAL250004931087	0	37	0.0	-14.03	284.28	3.48	-10.55
CCC1(C)CC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004931088	0	38	0.0	-12.12	288.47	4.09	-8.03
CC1CCS(=O)(=O)N1C(=O)CCC=CBr	REAL250004931089	0	29	0.0	-12.34	263.12	3.07	-9.27
CC(CC(=O)N1C(C)CCS1(=O)=O)C(F)F	REAL250004931090	0	31	0.0	-13.52	256.97	2.62	-10.90
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=C(C)C=N1	REAL250004931091	0	34	0.0	-15.85	275.21	2.68	-13.17
CC1=CC(F)=CC(C(C)C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931092	0	38	0.0	-13.06	309.74	5.25	-7.81
CC1CCS(=O)(=O)N1C(=O)C1CCCC2=CC=NN21	REAL250004931093	0	36	0.0	-19.84	285.47	2.76	-17.08
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2CCCC2=C1	REAL250004931094	0	35	0.0	-17.35	276.06	3.15	-14.20
CC1=NC(C2CC2)=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931095	0	37	0.0	-16.52	302.56	3.45	-13.07
CC1CCS(=O)(=O)N1C(=O)CC1OCCC1(C)C	REAL250004931096	0	39	0.0	-14.90	297.59	2.90	-12.00
CC1=NN=C(CCC(=O)N2C(C)CCS2(=O)=O)N1C	REAL250004931097	0	37	0.0	-22.10	304.20	3.67	-18.43
CCC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=N1	REAL250004931098	0	36	0.0	-16.22	292.29	2.37	-13.85
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004931099	0	40	0.0	-12.60	294.68	2.74	-9.86
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004931100	0	36	0.0	-29.11	275.06	3.43	-25.68
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NC(C)=N1	REAL250004931101	0	33	0.0	-16.29	274.03	2.95	-13.34
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=NS1	REAL250004931102	0	28	0.0	-15.01	247.50	1.66	-13.35
CC1CCS(=O)(=O)N1C(=O)C1=NNC2=C1COC2(C)C	REAL250004931103	0	37	0.0	-17.98	299.23	0.87	-17.11
CC1CCS(=O)(=O)N1C(=O)C1=C2COC(C)(C)C2=NN1	REAL250004931103	1	37	0.0	-17.37	295.32	0.80	-16.57
CC1CCS(=O)(=O)N1C(=O)C=CC1=CN=CC=N1	REAL250004931104	0	31	0.0	-18.83	269.45	1.12	-17.71
CC1CCS(=O)(=O)N1C(=O)C1=CN(C2CCCC2)N=C1	REAL250004931105	0	39	0.0	-17.84	302.62	3.55	-14.29
CCCC1=NC(C(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004931106	0	34	0.0	-16.89	290.62	3.53	-13.36
CC1=NN(C)C(C(=O)N2C(C)CCS2(=O)=O)=C1Cl	REAL250004931107	0	32	0.0	-16.72	287.77	1.97	-14.75
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(F)C(F)=C1	REAL250004931108	0	28	0.0	-14.81	243.49	1.18	-13.63
COC(=O)C(OC)C(=O)N1C(C)CCS1(=O)=O	REAL250004931109	0	32	0.0	-17.90	268.55	2.08	-15.82
COC(=O)[C@@H]1C[C@]1(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004931110	0	35	0.0	-16.84	281.62	3.72	-13.12
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004931111	0	36	0.0	-15.05	289.95	5.02	-10.03
COC1=CC=NC(C(=O)N2C(C)CCS2(=O)=O)=C1F	REAL250004931112	0	32	0.0	-20.11	269.56	2.06	-18.05
CC1CCS(=O)(=O)N1C(=O)C1=NN(CC#N)C=C1	REAL250004931113	0	30	0.0	-27.67	265.29	2.21	-25.46
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CCOC2=C1	REAL250004931114	0	34	0.0	-17.81	271.60	2.93	-14.88
CC1CCS(=O)(=O)N1C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004931115	0	37	0.0	-13.47	284.47	2.22	-11.25
CC1CCS(=O)(=O)N1C(=O)CN1N=NC(C2CC2)=N1	REAL250004931116	0	34	0.0	-18.62	291.14	1.54	-17.08
CC1=CC(=O)N(CCC(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004931117	0	37	0.0	-21.91	309.26	3.43	-18.48
CCN1C=NC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931118	0	31	0.0	-23.25	260.66	3.51	-19.74
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1CC#N	REAL250004931119	0	30	0.0	-18.60	256.39	1.55	-17.05
CC(C)CC(F)C(=O)N1C(C)CCS1(=O)=O	REAL250004931120	0	34	0.0	-13.88	271.12	3.06	-10.82
C=C(Cl)CCC(=O)N1C(C)CCS1(=O)=O	REAL250004931121	0	29	0.0	-12.98	258.67	2.89	-10.09
CC(CC1CCC1)C(=O)N1C(C)CCS1(=O)=O	REAL250004931122	0	38	0.0	-12.37	290.03	4.28	-8.09
CC1CCS(=O)(=O)N1C(=O)CCCC1CCC1	REAL250004931123	0	38	0.0	-12.50	298.62	4.67	-7.83
CC1CCS(=O)(=O)N1C(=O)C1CCC[N@H+](C)C1	REAL250004931124	0	38	1.0	-34.27	276.17	3.51	-30.76
CC1CCS(=O)(=O)N1C(=O)C1CCC[N@@H+](C)C1	REAL250004931124	1	38	1.0	-35.44	275.96	3.46	-31.98
CC(CN1C=CN=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004931125	0	35	0.0	-24.31	278.15	3.17	-21.14
CC1CCS(=O)(=O)N1C(=O)C=CCOC1=CC=CC=C1	REAL250004931126	0	37	0.0	-16.10	310.44	4.19	-11.91
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2OC=CC2=C1	REAL250004931127	0	31	0.0	-19.32	257.95	0.37	-18.95
C=CCC(C)(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004931128	0	38	0.0	-11.64	289.69	4.01	-7.63
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL250004931129	0	42	0.0	-13.56	322.24	3.48	-10.08
CCC(CC(=O)N1C(C)CCS1(=O)=O)C1CCC1	REAL250004931130	0	41	0.0	-11.87	307.28	4.90	-6.97
CC1=NC=CC=C1C=CC(=O)N1C(C)CCS1(=O)=O	REAL250004931131	0	35	0.0	-16.06	289.93	3.23	-12.83
CC1=CN=CC=C1C=CC(=O)N1C(C)CCS1(=O)=O	REAL250004931132	0	35	0.0	-15.88	290.08	3.27	-12.61
CC(=CC1=CC=CS1)C(=O)N1C(C)CCS1(=O)=O	REAL250004931133	0	33	0.0	-13.99	282.25	3.71	-10.28
CC1CCS(=O)(=O)N1C(=O)C1CC2CCC(C2)C1	REAL250004931134	0	39	0.0	-10.60	253.91	4.32	-6.28
CC1CCS(=O)(=O)N1C(=O)C1CC(=O)C1(C)C	REAL250004931135	0	34	0.0	-16.02	272.40	2.37	-13.65
CCCC1=C(C(=O)N2C(C)CCS2(=O)=O)OC=N1	REAL250004931136	0	34	0.0	-16.91	279.02	1.34	-15.57
CC1=CC=C(C)C(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931137	0	34	0.0	-17.16	273.09	3.88	-13.28
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004931138	0	35	0.0	-15.97	282.37	1.69	-14.28
CCCC1=CC=C(CC(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004931139	0	41	0.0	-14.04	331.80	6.24	-7.80
CC(C)N1C=CC(C(=O)N2C(C)CCS2(=O)=O)=CC1=O	REAL250004931140	0	38	0.0	-22.40	306.17	3.54	-18.86
C=CC1(CC(=O)N2C(C)CCS2(=O)=O)CCOCC1	REAL250004931141	0	40	0.0	-12.47	295.50	2.45	-10.02
CC(=CC1=CC=C(F)C=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004931142	0	36	0.0	-13.72	301.95	5.03	-8.69
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(=O)CF)C=C1	REAL250004931143	0	34	0.0	-19.20	283.57	3.76	-15.44
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CNC2=CN=C1	REAL250004931144	0	32	0.0	-22.36	267.46	1.45	-20.91
CC1CCS(=O)(=O)N1C(=O)CC1CCCC(C#N)C1	REAL250004931145	0	39	0.0	-15.09	307.37	4.59	-10.50
CC1CCS(=O)(=O)N1C(=O)CC1CCN2C=NC=C2C1	REAL250004931146	0	39	0.0	-17.84	306.02	4.96	-12.88
CC1CCS(=O)(=O)N1C(=O)CCC1=NC=C(F)C=N1	REAL250004931147	0	33	0.0	-15.14	285.22	2.09	-13.05
CC1CCS(=O)(=O)N1C(=O)C1=CN=CC2=C1CCCC2	REAL250004931148	0	38	0.0	-17.27	295.16	3.82	-13.45
CC1=CC=CN2N=CC(C(=O)N3C(C)CCS3(=O)=O)=C12	REAL250004931149	0	35	0.0	-21.92	284.53	3.50	-18.42
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=CN=NN21	REAL250004931150	0	31	0.0	-26.11	267.80	1.61	-24.50
CC1=C2N=C(C(=O)N3C(C)CCS3(=O)=O)C=CN2N=C1	REAL250004931151	0	34	0.0	-19.20	284.62	4.01	-15.19
CC1CCS(=O)(=O)N1C(=O)C1=C2SN=CC2=CC=C1	REAL250004931152	0	31	0.0	-20.42	273.42	3.43	-16.99
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C(F)F)C=N1	REAL250004931153	0	31	0.0	-16.86	267.75	3.49	-13.37
CC1=CC=CN=C1C=CC(=O)N1C(C)CCS1(=O)=O	REAL250004931154	0	35	0.0	-19.49	292.24	3.50	-15.99
CCC1=CSC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931155	0	32	0.0	-14.30	270.37	3.62	-10.68
CC(C)C1CC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004931156	0	38	0.0	-11.96	292.51	4.35	-7.61
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NNC1=O	REAL250004931157	0	31	0.0	-15.84	260.15	0.11	-15.73
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CC=CN2N=N1	REAL250004931158	0	31	0.0	-27.13	262.43	2.25	-24.88
CC1CCS(=O)(=O)N1C(=O)CC1CCC(C)C(C)C1	REAL250004931159	0	44	0.0	-11.91	325.26	5.39	-6.52
CC1CCS(=O)(=O)N1C(=O)C1=NC=CC2=NC=CC=C21	REAL250004931160	0	33	0.0	-17.90	271.42	2.97	-14.93
CC1CCS(=O)(=O)N1C(=O)CC1=CN=CN=C1	REAL250004931161	0	30	0.0	-15.50	257.03	2.03	-13.47
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=CC=C1	REAL250004931162	0	33	0.0	-15.64	277.22	4.49	-11.15
CC1CCS(=O)(=O)N1C(=O)C1=CSC2=CN=CN21	REAL250004931163	0	29	0.0	-16.78	263.88	3.42	-13.36
CC1CCS(=O)(=O)N1C(=O)C1CCCC2=C1N(C)N=N2	REAL250004931164	0	38	0.0	-18.00	299.01	1.69	-16.31
CC(C)C1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1F	REAL250004931165	0	38	0.0	-17.67	306.21	5.17	-12.50
CC(C)C1=CC=C(F)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931166	0	38	0.0	-17.01	307.59	5.20	-11.81
CC1=NC(C#N)=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931167	0	32	0.0	-14.74	274.69	2.34	-12.40
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(C(C)(C)C)O1	REAL250004931168	0	37	0.0	-16.63	301.83	1.83	-14.80
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC=CC=C2C1	REAL250004931169	0	34	0.0	-15.76	284.63	5.02	-10.74
CC1CCS(=O)(=O)N1C(=O)C1=CN=CN(C)C1=O	REAL250004931170	0	31	0.0	-28.01	265.27	1.71	-26.30
C=CCCC(CC(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004931171	0	44	0.0	-11.43	327.28	5.52	-5.91
C=CCC(CC(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004931172	0	41	0.0	-11.65	313.94	4.89	-6.76
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2N=CC=CN12	REAL250004931173	0	31	0.0	-26.14	256.15	4.03	-22.11
C#CC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931174	0	31	0.0	-19.07	263.00	4.27	-14.80
C[C@@H](C(=O)N1C(C)CCS1(=O)=O)C1=CC=C(F)C=C1	REAL250004931175	0	35	0.0	-12.75	286.99	4.59	-8.16
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004931176	0	39	0.0	-13.16	307.84	5.87	-7.29
CC1CCS(=O)(=O)N1C(=O)C1CC2(CC2F)C1	REAL250004931177	0	33	0.0	-13.31	270.04	3.86	-9.45
CC1CCS(=O)(=O)N1C(=O)C1=NN2CC(F)CC2=C1	REAL250004931178	0	33	0.0	-20.36	274.84	2.54	-17.82
COC1=CC=CC(CCC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931179	0	38	0.0	-16.61	315.18	1.59	-15.02
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C2=C1COCC2	REAL250004931180	0	37	0.0	-21.47	296.03	1.61	-19.86
CC1=CC=CC([C@@H](C)C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931181	0	38	0.0	-13.15	301.76	5.18	-7.97
COC1=CC(C)=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004931182	0	35	0.0	-16.23	287.36	0.51	-15.72
CC1CCS(=O)(=O)N1C(=O)C[C@@H]1CC=CCC1	REAL250004931183	0	36	0.0	-12.43	279.14	4.21	-8.22
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C(C=CS2)N1C	REAL250004931184	0	33	0.0	-19.29	276.89	3.83	-15.46
CC1=C(C(=O)N2C(C)CCS2(=O)=O)C=NN1C1CCC1	REAL250004931185	0	39	0.0	-19.39	303.55	3.60	-15.79
COCCOCC=CC(=O)N1C(C)CCS1(=O)=O	REAL250004931186	0	37	0.0	-17.16	309.72	0.87	-16.29
CC1=CCC(C(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004931187	0	36	0.0	-23.48	273.62	3.41	-20.07
CC[C@H](CC(=O)N1C(C)CCS1(=O)=O)C(C)C	REAL250004931188	0	40	0.0	-11.53	290.51	3.97	-7.56
CC1=C(CC(=O)N2C(C)CCS2(=O)=O)SC=C1	REAL250004931189	0	32	0.0	-14.36	276.79	3.71	-10.65
CCC(C(=O)N1C(C)CCS1(=O)=O)N1C=NC=N1	REAL250004931190	0	34	0.0	-18.19	278.74	3.60	-14.59
CC1=NN(CC(=O)N2C(C)CCS2(=O)=O)C(C)=C1C	REAL250004931191	0	38	0.0	-19.07	308.97	3.03	-16.04
CC(=O)C1=NC(C(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004931192	0	30	0.0	-24.69	270.57	1.87	-22.82
CC1CCS(=O)(=O)N1C(=O)C=CC1CCCO1	REAL250004931193	0	34	0.0	-15.78	277.40	1.85	-13.93
CC1CCS(=O)(=O)N1C(=O)C1=CN2N=CC=C2C=C1	REAL250004931194	0	32	0.0	-18.53	272.93	2.95	-15.58
CC1CCS(=O)(=O)N1C(=O)C1CCCC2=NN=CN21	REAL250004931195	0	35	0.0	-19.84	280.65	3.94	-15.90
CC1CCS(=O)(=O)N1C(=O)CC1CCCC(C)(C)O1	REAL250004931196	0	42	0.0	-14.52	316.24	4.03	-10.49
CCN1C(=O)CCC1C(=O)N1C(C)CCS1(=O)=O	REAL250004931197	0	36	0.0	-16.71	289.02	2.41	-14.30
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC2=C1CCC2	REAL250004931198	0	35	0.0	-16.73	281.76	3.33	-13.40
COC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=CN=C1	REAL250004931199	0	35	0.0	-16.05	286.26	2.31	-13.74
CC1=CC(CCC(=O)N2C(C)CCS2(=O)=O)=CC(C)=N1	REAL250004931200	0	40	0.0	-15.50	326.90	4.28	-11.22
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CC(=O)N1	REAL250004931201	0	35	0.0	-20.09	293.44	1.62	-18.47
CC1=NN(C2CCC2)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931202	0	39	0.0	-17.00	303.49	3.53	-13.47
CCC1=C(C)SC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931203	0	35	0.0	-14.95	291.93	4.39	-10.56
CC1CCS(=O)(=O)N1C(=O)C1CCOC(=O)CC1	REAL250004931204	0	35	0.0	-16.52	278.03	2.58	-13.94
CC1CCS(=O)(=O)N1C(=O)CCCCCF	REAL250004931205	0	34	0.0	-13.80	278.42	3.50	-10.30
CCN1N=NC(C(=O)N2C(C)CCS2(=O)=O)=C1C	REAL250004931206	0	34	0.0	-22.02	277.19	1.55	-20.47
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CN(C)C1=O	REAL250004931207	0	35	0.0	-18.31	292.16	2.64	-15.67
CC1CCS(=O)(=O)N1C(=O)CC1CCCC(F)(F)C1	REAL250004931208	0	38	0.0	-14.76	298.36	4.43	-10.33
CC1=NN=NN1CC(=O)N1C(C)CCS1(=O)=O	REAL250004931209	0	30	0.0	-20.65	258.23	0.41	-20.24
CC1CCS(=O)(=O)N1C(=O)CC1CC(C(F)F)C1	REAL250004931210	0	35	0.0	-14.10	286.94	3.94	-10.16
CC1=CC(Cl)=C(C(=O)N2C(C)CCS2(=O)=O)S1	REAL250004931211	0	29	0.0	-14.80	262.11	3.90	-10.90
CC1CCS(=O)(=O)N1C(=O)CC1=CN=NN1C	REAL250004931212	0	31	0.0	-18.57	262.51	0.36	-18.21
CC1CCS(=O)(=O)N1C(=O)C1=CC(Cl)=NC=C1C#N	REAL250004931213	0	29	0.0	-15.24	272.58	2.20	-13.04
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004931214	0	34	0.0	-27.06	281.50	1.17	-25.89
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004931215	0	39	0.0	-15.73	309.21	6.12	-9.61
CC1CCS(=O)(=O)N1C(=O)C1=NC=C(F)C=N1	REAL250004931216	0	27	0.0	-16.53	237.42	1.94	-14.59
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2CCCCC2=C1	REAL250004931217	0	38	0.0	-16.44	293.59	3.77	-12.67
CC1CCS(=O)(=O)N1C(=O)C1=CC=NN1CC1CC1	REAL250004931218	0	36	0.0	-16.00	288.28	3.39	-12.61
CC1CCS(=O)(=O)N1C(=O)C1CCOCC1(C)C	REAL250004931219	0	39	0.0	-24.51	278.77	1.47	-23.04
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=NN=CN21	REAL250004931220	0	31	0.0	-22.12	266.28	4.23	-17.89
CC1CCS(=O)(=O)N1C(=O)C1=C(C(F)F)C=NN1C	REAL250004931221	0	32	0.0	-18.61	278.13	1.96	-16.65
CC1=NN(C2CCC2)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931222	0	39	0.0	-17.15	302.77	3.84	-13.31
CC1CCS(=O)(=O)N1C(=O)C1CCC(F)(F)CO1	REAL250004931223	0	33	0.0	-15.66	267.72	2.53	-13.13
CC1CCS(=O)(=O)N1C(=O)CC1OCCCC1(C)C	REAL250004931224	0	42	0.0	-13.98	311.15	3.69	-10.29
CC1CCS(=O)(=O)N1C(=O)CCC1COC(C)(C)O1	REAL250004931225	0	40	0.0	-14.71	319.01	2.18	-12.53
CC1=NN(CC(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004931226	0	30	0.0	-18.67	259.63	0.03	-18.64
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C=COC2=C1	REAL250004931227	0	32	0.0	-20.21	263.05	3.40	-16.81
CC1=C(C)NC(=O)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931228	0	35	0.0	-27.25	289.21	1.28	-25.97
CCN1N=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C	REAL250004931229	0	35	0.0	-20.41	286.52	3.00	-17.41
CC1CCS(=O)(=O)N1C(=O)CC1CC2CC2C1	REAL250004931230	0	36	0.0	-12.38	281.15	4.43	-7.95
CCCN1C=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931231	0	36	0.0	-17.61	282.27	4.30	-13.31
CC1CCS(=O)(=O)N1C(=O)CC1=CN(C(C)(C)C)N=C1	REAL250004931232	0	41	0.0	-16.95	330.09	3.82	-13.13
CC1CCS(=O)(=O)N1C(=O)C1=CN2N=NC=C2C=C1	REAL250004931233	0	31	0.0	-19.94	267.63	1.66	-18.28
CC1CCS(=O)(=O)N1C(=O)CCNC1=CN=CN=C1	REAL250004931234	0	35	0.0	-15.48	292.31	1.00	-14.48
CC1CCS(=O)(=O)N1C(=O)CC1CC2(CCC2)C1	REAL250004931235	0	39	0.0	-12.45	304.09	4.95	-7.50
CC1CCS(=O)(=O)N1C(=O)C1CCCC(F)(F)CC1	REAL250004931236	0	38	0.0	-12.75	292.77	4.06	-8.69
CC1CCS(=O)(=O)N1C(=O)C1CCC2=CC=NN2C1	REAL250004931237	0	36	0.0	-16.92	287.17	2.56	-14.36
CC1CCS(=O)(=O)N1C(=O)C1=C2C=NSC2=CC=C1	REAL250004931238	0	31	0.0	-16.08	272.26	3.29	-12.79
CC1CCS(=O)(=O)N1C(=O)COC1=CN(C)N=C1	REAL250004931239	0	33	0.0	-19.01	281.18	1.62	-17.39
CC1CCS(=O)(=O)N1C(=O)C=CC1=CC=NC=C1	REAL250004931240	0	32	0.0	-15.94	272.26	2.75	-13.19
CC1CCS(=O)(=O)N1C(=O)C1=C2C(=O)NCCN2N=C1	REAL250004931241	0	34	0.0	-26.13	273.71	-0.22	-26.35
CC1CCS(=O)(=O)N1C(=O)C1CC(=O)CC12CCC2	REAL250004931242	0	38	0.0	-13.60	290.18	3.67	-9.93
CC1CCS(=O)(=O)N1C(=O)C1CC2=CC=CN=C2C1	REAL250004931243	0	35	0.0	-15.88	277.82	3.42	-12.46
CC1=CN2C(C(=O)N3C(C)CCS3(=O)=O)=CN=C2S1	REAL250004931244	0	32	0.0	-21.62	274.38	3.49	-18.13
CC1CCS(=O)(=O)N1C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL250004931245	0	40	0.0	-16.06	312.19	4.98	-11.08
CC(C(=O)N1C(C)CCS1(=O)=O)C1CCOC1	REAL250004931246	0	36	0.0	-13.59	279.01	1.50	-12.09
CC1CCS(=O)(=O)N1C(=O)C1COC2COCC21	REAL250004931247	0	35	0.0	-13.34	271.72	-0.27	-13.61
CC1CCS(=O)(=O)N1C(=O)C1CCC2(CC(=O)C2)CC1	REAL250004931248	0	41	0.0	-15.98	315.29	4.32	-11.66
CC1=CC=NC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931249	0	31	0.0	-16.97	256.88	3.31	-13.66
CC1CCOC1CC(=O)N1C(C)CCS1(=O)=O	REAL250004931250	0	36	0.0	-15.08	277.84	2.39	-12.69
CC1CCS(=O)(=O)N1C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL250004931251	0	40	0.0	-15.13	304.14	3.76	-11.37
COC1CC(CC(=O)N2C(C)CCS2(=O)=O)C1(C)C	REAL250004931252	0	42	0.0	-13.12	324.58	3.18	-9.94
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1C	REAL250004931253	0	32	0.0	-20.57	263.88	2.11	-18.46
CC1CCS(=O)(=O)N1C(=O)C1CCC2(CC2(F)F)C1	REAL250004931254	0	36	0.0	-13.40	294.38	4.37	-9.03
CC1CCS(=O)(=O)N1C(=O)C1CCCC2C1C2(F)F	REAL250004931255	0	36	0.0	-23.26	277.50	3.50	-19.76
C=C1CC2(C1)CC(C(=O)N1C(C)CCS1(=O)=O)C2	REAL250004931256	0	37	0.0	-12.31	293.10	4.77	-7.54
CC1CCS(=O)(=O)N1C(=O)C1=NNC(C2CCCC2)=C1	REAL250004931257	0	39	0.0	-17.10	307.30	3.49	-13.61
CC1CCS(=O)(=O)N1C(=O)C1=CC(C2CCCC2)=NN1	REAL250004931257	1	39	0.0	-16.85	302.52	3.29	-13.56
CC1CCS(=O)(=O)N1C(=O)C1CCC2C1C2(F)F	REAL250004931258	0	33	0.0	-14.75	272.46	3.70	-11.05
CC1CCS(=O)(=O)N1C(=O)CN1N=NC2=CC=CC=C21	REAL250004931259	0	34	0.0	-21.26	290.73	2.07	-19.19
CC1=C(Cl)C=NN1CC(=O)N1C(C)CCS1(=O)=O	REAL250004931260	0	32	0.0	-16.63	285.65	2.38	-14.25
CC1CCS(=O)(=O)N1C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004931261	0	34	0.0	-25.85	284.85	1.82	-24.03
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2OCCCC2=C1	REAL250004931262	0	36	0.0	-21.43	283.64	0.59	-20.84
CC1CCS(=O)(=O)N1C(=O)CC12CCC(CC1)C2	REAL250004931263	0	39	0.0	-12.13	290.74	4.61	-7.52
CC1CCS(=O)(=O)N1C(=O)C1CC=CC2=CC=CC=C21	REAL250004931264	0	37	0.0	-14.63	294.71	5.49	-9.14
CCCOCCCC(=O)N1C(C)CCS1(=O)=O	REAL250004931265	0	38	0.0	-13.82	305.86	2.64	-11.18
CC1CCS(=O)(=O)N1C(=O)C1=CN2C=NN=C2C=N1	REAL250004931266	0	30	0.0	-18.64	256.19	3.94	-14.70
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=NC=CC=C12	REAL250004931267	0	34	0.0	-17.97	279.68	3.55	-14.42
CC1=CC2=C(OCC2)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931268	0	37	0.0	-19.92	298.87	3.81	-16.11
CC1CCS(=O)(=O)N1C(=O)C1=C2SC=CC2=CN=C1	REAL250004931269	0	31	0.0	-19.05	273.38	2.84	-16.21
CC(C)C(C)C(C)CC(=O)N1C(C)CCS1(=O)=O	REAL250004931270	0	43	0.0	-11.83	312.97	4.56	-7.27
COC1CC2(C1)CC(C(=O)N1C(C)CCS1(=O)=O)C2	REAL250004931271	0	40	0.0	-13.05	313.09	3.19	-9.86
CO[C@@H]1C[C@@]2(C(=O)N3C(C)CCS3(=O)=O)C[C@@H]12	REAL250004931272	0	34	0.0	-14.89	274.77	2.09	-12.80
CC1CCS(=O)(=O)N1C(=O)C1CCC(C)(C)OC1	REAL250004931273	0	39	0.0	-22.68	286.60	1.67	-21.01
CC1CCS(=O)(=O)N1C(=O)CC1CCCNC(=O)C1	REAL250004931274	0	39	0.0	-21.02	299.70	0.86	-20.16
CC1CCS(=O)(=O)N1C(=O)C1=C2N=CN(C)C2=CC=C1	REAL250004931275	0	35	0.0	-25.49	290.22	4.63	-20.86
CC1CCS(=O)(=O)N1C(=O)CC1(C)CCCO1	REAL250004931276	0	36	0.0	-13.38	274.65	2.67	-10.71
COC1=CC=CC(CC(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931277	0	35	0.0	-17.77	292.98	1.00	-16.77
CC1CCS(=O)(=O)N1C(=O)C1C2C3CC1C(=O)C32	REAL250004931278	0	33	0.0	-15.56	262.74	3.12	-12.44
CC1CCS(=O)(=O)N1C(=O)C1=CC=CN2N=NC=C12	REAL250004931279	0	31	0.0	-22.01	268.14	1.75	-20.26
CC1CCS(=O)(=O)N1C(=O)C1CCCC2=C1N=CN2C	REAL250004931280	0	39	0.0	-22.90	307.66	4.74	-18.16
CC1CCS(=O)(=O)N1C(=O)CC1CC2(CC2)C1	REAL250004931281	0	36	0.0	-12.53	287.56	4.50	-8.03
CC1=NN(C)C(CC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931282	0	35	0.0	-17.42	289.60	2.12	-15.30
CCC(C)CC(C)C(=O)N1C(C)CCS1(=O)=O	REAL250004931283	0	40	0.0	-12.26	301.07	4.22	-8.04
CC(C)N(C)C(=O)CCC(=O)N1C(C)CCS1(=O)=O	REAL250004931284	0	41	0.0	-18.67	322.72	2.82	-15.85
CC1CCS(=O)(=O)N1C(=O)CC1=CSC(Cl)=C1	REAL250004931285	0	29	0.0	-13.10	274.35	3.57	-9.53
CC(CC(=O)N1C(C)CCS1(=O)=O)CC(F)(F)F	REAL250004931286	0	34	0.0	-13.37	280.03	3.39	-9.98
CC1CCS(=O)(=O)N1C(=O)C1CC12CC(C)(C)C2	REAL250004931287	0	39	0.0	-13.10	303.72	4.81	-8.29
CC1CCS(=O)(=O)N1C(=O)C1CCCC12CCC2	REAL250004931288	0	39	0.0	-12.02	287.28	4.55	-7.47
CC1COC2=C(C(=O)N3C(C)CCS3(=O)=O)C=CC=C21	REAL250004931289	0	37	0.0	-19.63	298.29	3.75	-15.88
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2CCOCC2=C1	REAL250004931290	0	36	0.0	-16.58	284.54	1.36	-15.22
CC1=NN=C2CC(C(=O)N3C(C)CCS3(=O)=O)CN12	REAL250004931291	0	35	0.0	-19.13	279.77	3.57	-15.56
CC1CCS(=O)(=O)N1C(=O)CC12CC(C)(C1)OC2	REAL250004931292	0	37	0.0	-14.56	290.07	2.23	-12.33
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2C=CC=CN12	REAL250004931293	0	32	0.0	-23.56	260.28	3.43	-20.13
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004931294	0	42	0.0	-12.24	303.39	4.95	-7.29
CC1CCS(=O)(=O)N1C(=O)C1=NC=C2C=CSC2=C1	REAL250004931295	0	31	0.0	-16.89	272.31	4.05	-12.84
CC1CCS(=O)(=O)N1C(=O)CCC12CCC(CC1)C2	REAL250004931296	0	42	0.0	-12.18	315.83	5.35	-6.83
CC1CCS(=O)(=O)N1C(=O)CC12CC(C1)C(=O)NC2	REAL250004931297	0	37	0.0	-16.73	290.30	0.54	-16.19
CC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1C#N	REAL250004931298	0	32	0.0	-15.22	270.78	2.16	-13.06
CC(C(=O)N1C(C)CCS1(=O)=O)C1=CC=C(C#N)C=C1	REAL250004931299	0	36	0.0	-13.33	302.61	4.89	-8.44
CC1CCS(=O)(=O)N1C(=O)C(F)C1CCOC1	REAL250004931300	0	33	0.0	-15.25	264.71	1.15	-14.10
CCC1(C)CCC(C(=O)N2C(C)CCS2(=O)=O)O1	REAL250004931301	0	39	0.0	-15.36	295.61	3.61	-11.75
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2SN=CC2=C1	REAL250004931302	0	31	0.0	-15.70	267.67	3.23	-12.47
CC1CCS(=O)(=O)N1C(=O)C1CC2(CCC2)CO1	REAL250004931303	0	37	0.0	-14.86	283.64	3.41	-11.45
CC1CCS(=O)(=O)N1C(=O)CC1CCCCC1(F)F	REAL250004931304	0	38	0.0	-14.07	297.18	4.32	-9.75
CC1CCS(=O)(=O)N1C(=O)C1CC2(CC(F)C2)C1	REAL250004931305	0	36	0.0	-14.15	286.25	4.32	-9.83
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CN=NN2C=C1	REAL250004931306	0	31	0.0	-18.40	268.50	1.77	-16.63
CC1CCS(=O)(=O)N1C(=O)C1CCCC2=NC=CC=C21	REAL250004931307	0	38	0.0	-15.42	296.32	3.75	-11.67
CC1CCS(=O)(=O)N1C(=O)CSC1=CN(C)N=C1	REAL250004931308	0	33	0.0	-17.76	291.18	2.34	-15.42
CC1CCS(=O)(=O)N1C(=O)CC1CC2(CCC2)CO1	REAL250004931309	0	40	0.0	-14.95	310.87	3.76	-11.19
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(CCF)C=C1	REAL250004931310	0	35	0.0	-16.11	284.19	4.70	-11.41
CC1CCS(=O)(=O)N1C(=O)C1CC2=CSC=C2C1	REAL250004931311	0	33	0.0	-12.52	272.76	4.17	-8.35
CC1=CN2C=C(C(=O)N3C(C)CCS3(=O)=O)C=CC2=N1	REAL250004931312	0	35	0.0	-18.42	294.05	4.33	-14.09
CC1=NC(C(=O)N2C(C)CCS2(=O)=O)=C2C=CNC2=N1	REAL250004931313	0	34	0.0	-20.40	281.68	3.39	-17.01
CC1CCS(=O)(=O)N1C(=O)C1CCCC(C)(C)CC1	REAL250004931314	0	44	0.0	-11.66	307.30	4.59	-7.07
CC(C)[C@H]1CC[C@@H](C(=O)N2C(C)CCS2(=O)=O)CC1	REAL250004931315	0	44	0.0	-11.80	315.25	5.17	-6.63
COC1=CN=NC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931316	0	31	0.0	-19.30	260.28	0.37	-18.93
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004931317	0	32	0.0	-15.53	270.92	3.31	-12.22
CC1CCS(=O)(=O)N1C(=O)C1CNC(=O)CC1C	REAL250004931318	0	36	0.0	-15.53	282.98	0.00	-15.53
CC1CCS(=O)(=O)N1C(=O)C1(F)C(C)(C)C1(C)C	REAL250004931319	0	38	0.0	-14.71	286.56	4.05	-10.66
CC1CCS(=O)(=O)N1C(=O)CC1COC(C)(C)C1	REAL250004931320	0	39	0.0	-13.77	303.46	2.59	-11.18
CC1CCS(=O)(=O)N1C(=O)CC1CCC(=O)NC1=O	REAL250004931321	0	35	0.0	-20.88	284.14	0.87	-20.01
CC1CCS(=O)(=O)N1C(=O)C1CCCCC(=O)C1	REAL250004931322	0	37	0.0	-15.03	284.52	3.19	-11.84
COC1(C#N)CC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004931323	0	34	0.0	-13.64	282.51	1.43	-12.21
CC1CCS(=O)(=O)N1C(=O)C1CCC2(CCC2)O1	REAL250004931324	0	37	0.0	-15.37	284.30	3.69	-11.68
CC1CCS(=O)(=O)N1C(=O)C1CCCC(C)CC1	REAL250004931325	0	41	0.0	-12.19	301.38	4.48	-7.71
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CCC2=C1	REAL250004931326	0	33	0.0	-17.90	262.35	4.50	-13.40
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004931327	0	29	0.0	-16.52	240.60	2.72	-13.80
CC(C(=O)N1C(C)CCS1(=O)=O)N1C=CC(C2CC2)=N1	REAL250004931328	0	39	0.0	-18.93	316.64	3.84	-15.09
CC1CCS(=O)(=O)N1C(=O)C1=NC2=NC=CN2C=C1	REAL250004931329	0	31	0.0	-26.84	262.04	5.56	-21.28
COC(=O)C1CCC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004931330	0	38	0.0	-15.89	298.67	3.67	-12.22
CC1=NNC(C(=O)N2C(C)CCS2(=O)=O)=C1Cl	REAL250004931331	0	29	0.0	-16.53	254.80	1.31	-15.22
CC1=C(Cl)C(C(=O)N2C(C)CCS2(=O)=O)=NN1	REAL250004931331	1	29	0.0	-18.40	258.33	1.36	-17.04
CC1CCS(=O)(=O)N1C(=O)CCC(C)(C)C#N	REAL250004931332	0	35	0.0	-15.38	283.35	3.13	-12.25
CC1CCS(=O)(=O)N1C(=O)C1=CN(CC(F)F)N=C1	REAL250004931333	0	32	0.0	-18.88	274.28	2.02	-16.86
CC1CCS(=O)(=O)N1C(=O)CC1CCC(=O)C1	REAL250004931334	0	34	0.0	-15.87	273.69	2.75	-13.12
CC1CCS(=O)(=O)N1C(=O)C1CC(C2CCC2)C1	REAL250004931335	0	39	0.0	-12.27	299.35	5.05	-7.22
C#CC1=CC=CC(OCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931336	0	35	0.0	-18.11	303.65	5.03	-13.08
CC1CCS(=O)(=O)N1C(=O)C1CCCC2(CCC2)C1	REAL250004931337	0	42	0.0	-12.37	310.25	5.25	-7.12
CC1CCS(=O)(=O)N1C(=O)C1CC2CCCCCCC21	REAL250004931338	0	45	0.0	-12.00	316.35	5.57	-6.43
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1COC2	REAL250004931339	0	34	0.0	-16.53	277.26	2.53	-14.00
CC1CCS(=O)(=O)N1C(=O)C1CCSC(C)C1	REAL250004931340	0	36	0.0	-12.31	278.72	3.84	-8.47
CC1CCS(=O)(=O)N1C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004931341	0	37	0.0	-20.88	300.28	3.78	-17.10
CC1CCS(=O)(=O)N1C(=O)CCC(C)(C)F	REAL250004931342	0	34	0.0	-13.82	272.84	3.13	-10.69
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C2OC=NC2=C1	REAL250004931343	0	34	0.0	-19.23	289.13	0.92	-18.31
COC1CC(CCC(=O)N2C(C)CCS2(=O)=O)C1	REAL250004931344	0	39	0.0	-14.03	310.59	2.84	-11.19
CC1=C(C(=O)N2C(C)CCS2(=O)=O)N2C=CC=CC2=N1	REAL250004931345	0	35	0.0	-21.71	295.51	4.06	-17.65
CC(C)CC1=NC=CC(C(=O)N2C(C)CCS2(=O)=O)=N1	REAL250004931346	0	39	0.0	-15.73	313.08	4.37	-11.36
CCC1=C(C)C(C(=O)N2C(C)CCS2(=O)=O)=NO1	REAL250004931347	0	34	0.0	-19.02	279.44	3.40	-15.62
CC1CCS(=O)(=O)N1C(=O)CC1=C2NC=CC=C2N=C1	REAL250004931348	0	35	0.0	-28.01	293.77	2.20	-25.81
COCC(C)(O)CC(=O)N1C(C)CCS1(=O)=O	REAL250004931349	0	36	0.0	-15.66	286.62	-0.59	-16.25
CCC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CS1	REAL250004931350	0	32	0.0	-14.22	271.18	3.71	-10.51
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004931351	0	38	1.0	-38.90	288.81	3.56	-35.34
CCCCN1C=C(C(=O)N2C(C)CCS2(=O)=O)N=N1	REAL250004931352	0	37	0.0	-21.33	304.36	2.60	-18.73
COC(=O)[C@@H]1[C@H](C(=O)N2C(C)CCS2(=O)=O)C1(C)C	REAL250004931353	0	38	0.0	-17.07	304.00	3.52	-13.55
CCCC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NN1C	REAL250004931354	0	38	0.0	-19.60	307.40	3.63	-15.97
CCCC1=NN(C)C(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004931355	0	38	0.0	-16.42	300.10	3.09	-13.33
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL250004931356	0	44	1.0	-48.77	307.36	3.71	-45.06
CC(C)CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=NO1	REAL250004931357	0	37	0.0	-18.30	301.08	4.04	-14.26
CC1=C(C2CC2)ON=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931358	0	35	0.0	-19.06	288.92	4.14	-14.92
CC1=[NH+]C=C2C=CC(C(=O)N3C(C)CCS3(=O)=O)=CN21	REAL250004931359	0	36	1.0	-37.60	297.50	4.88	-32.72
CC1=NC=C2C=CC(C(=O)N3C(C)CCS3(=O)=O)=CN21	REAL250004931359	1	35	0.0	-18.01	294.07	4.43	-13.58
CC1CCS(=O)(=O)N1C(=O)C1=CN=C2COCCC2=C1	REAL250004931360	0	36	0.0	-16.44	284.57	1.34	-15.10
CC1CCS(=O)(=O)N1C(=O)C(F)C1CCOCC1	REAL250004931361	0	36	0.0	-14.42	282.63	1.89	-12.53
CC1CCS(=O)(=O)N1C(=O)C1CC(=O)NC1(C)C	REAL250004931362	0	36	0.0	-14.90	279.16	0.01	-14.89
CC1CCS(=O)(=O)N1C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004931363	0	34	0.0	-16.65	270.35	0.16	-16.49
CC1=C(C(N)=O)C=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004931364	0	36	0.0	-20.77	288.00	0.64	-20.13
CC1CC(CC(=O)N2C(C)CCS2(=O)=O)C(C)O1	REAL250004931365	0	39	0.0	-13.14	304.32	2.63	-10.51
CC1CCS(=O)(=O)N1C(=O)C1=COC(Cl)=C1	REAL250004931366	0	26	0.0	-14.72	235.19	1.85	-12.87
CC1CCS(=O)(=O)N1C(=O)C1=C2C=CC=CC2=NS1	REAL250004931367	0	31	0.0	-17.74	265.75	3.49	-14.25
CC1=C(C(=O)N2C(C)CCS2(=O)=O)SC(F)=C1	REAL250004931368	0	29	0.0	-13.38	249.91	3.41	-9.97
CC1CCS(=O)(=O)N1C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004931369	0	35	0.0	-12.95	279.79	3.70	-9.25
CC1CCS(=O)(=O)N1C(=O)C1=C2N=NN(C)C2=CC=C1	REAL250004931370	0	34	0.0	-25.85	284.85	1.82	-24.03
CC1CCS(=O)(=O)N1C(=O)C1=CC(C2CC2)=CC=N1	REAL250004931371	0	35	0.0	-16.35	284.87	4.75	-11.60
COC1=NC=C(C(=O)N2C(C)CCS2(=O)=O)C(C)=N1	REAL250004931372	0	34	0.0	-16.67	281.05	-1.53	-18.20
CC(CC1=CC=NC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004931373	0	37	0.0	-14.53	299.36	3.48	-11.05
CC1CCS(=O)(=O)N1C(=O)C1C2C3CC1CC32	REAL250004931374	0	34	0.0	-12.72	260.43	4.08	-8.64
CC1CCS(=O)(=O)N1C(=O)C1CC(N2C=CN=C2)C1	REAL250004931375	0	36	0.0	-16.25	289.70	4.40	-11.85
CC1CCS(=O)(=O)N1C(=O)C1CCCN2C=NN=C12	REAL250004931376	0	35	0.0	-27.12	271.93	3.47	-23.65
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CN1C	REAL250004931377	0	33	0.0	-18.89	263.63	3.31	-15.58
CCC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C(F)=C1	REAL250004931378	0	35	0.0	-16.70	290.32	4.73	-11.97
CCOC1=C(C(=O)N2C(C)CCS2(=O)=O)C=CS1	REAL250004931379	0	33	0.0	-17.88	284.72	2.64	-15.24
CC1CCS(=O)(=O)N1C(=O)CSCC[NH+](C)C	REAL250004931380	0	38	1.0	-43.93	309.82	3.71	-40.22
CC[N@@H+]1CCCC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004931381	0	41	1.0	-33.03	293.63	4.33	-28.70
CC[N@H+]1CCCC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004931381	1	41	1.0	-33.08	293.74	4.32	-28.76
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004931382	0	36	0.0	-14.53	295.30	5.32	-9.21
CCC(=CC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004931383	0	39	0.0	-14.40	312.28	5.55	-8.85
CCC[N@@H+]1CCCC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004931384	0	44	1.0	-34.30	317.73	4.96	-29.34
CCC[N@H+]1CCCC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004931384	1	44	1.0	-36.66	325.59	4.74	-31.92
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004931385	0	35	0.0	-19.21	281.15	4.97	-14.24
CN1N=CC(S(=O)(=O)[N-]C(=O)C2=CC=CO2)=C1Cl	REAL250004931386	0	25	-1.0	-50.08	264.84	-0.80	-50.88
CN1N=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C1Cl	REAL250004931387	0	25	-1.0	-47.21	255.28	-0.30	-47.51
CN1N=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)=C1Cl	REAL250004931388	0	28	-1.0	-50.55	282.41	1.32	-49.23
CC(C)CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931389	0	30	-1.0	-45.53	282.98	0.29	-45.24
CCCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931390	0	33	-1.0	-45.76	309.25	1.24	-44.52
CN1N=CC(S(=O)(=O)[N-]C(=O)C2=COC=C2)=C1Cl	REAL250004931391	0	25	-1.0	-50.31	265.14	-0.80	-51.11
CN1N=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1Cl	REAL250004931392	0	28	-1.0	-47.29	271.50	0.20	-47.09
CN1N=CC(S(=O)(=O)[N-]C(=O)C2CCCC2)=C1Cl	REAL250004931393	0	31	-1.0	-47.06	289.15	0.80	-46.26
CN1N=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C)=C1Cl	REAL250004931394	0	33	-1.0	-44.47	297.95	0.80	-43.67
CCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931395	0	28	-1.0	-48.24	279.33	-0.74	-48.98
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931396	0	28	-1.0	-48.00	274.23	0.22	-47.78
CC(C)CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931397	0	33	-1.0	-45.96	305.32	0.98	-44.98
CSC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931398	0	28	-1.0	-47.90	286.26	-0.08	-47.98
COCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931399	0	31	-1.0	-47.45	299.92	-1.25	-48.70
CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931400	0	31	-1.0	-48.86	299.55	-0.05	-48.91
CC1CC1C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931401	0	28	-1.0	-46.73	271.19	0.41	-46.32
CCC(CC)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931402	0	33	-1.0	-45.64	299.28	1.48	-44.16
CSCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931403	0	25	-1.0	-46.91	267.81	-0.66	-47.57
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931404	0	30	-1.0	-46.43	283.43	0.21	-46.22
CSCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931405	0	28	-1.0	-43.79	289.49	0.15	-43.64
CN1N=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1Cl	REAL250004931406	0	30	-1.0	-46.74	285.19	0.11	-46.63
CC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931407	0	27	-1.0	-45.98	265.30	-0.42	-46.40
CCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931408	0	30	-1.0	-45.84	287.75	0.46	-45.38
CCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931409	0	27	-1.0	-45.82	266.25	-0.32	-46.14
CN1N=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1Cl	REAL250004931410	0	28	-1.0	-46.39	275.72	0.45	-45.94
COC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931411	0	28	-1.0	-48.67	277.70	-0.99	-49.66
COC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931412	0	28	-1.0	-48.67	277.70	-0.99	-49.66
CC(C)OCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931413	0	31	-1.0	-48.59	299.60	0.00	-48.59
CCCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931414	0	31	-1.0	-48.20	300.83	0.06	-48.14
CCC(OC)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931415	0	31	-1.0	-47.51	298.84	-0.15	-47.66
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931416	0	33	-1.0	-47.49	299.41	0.60	-46.89
COC(C)CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931417	0	31	-1.0	-47.82	297.56	-0.46	-48.28
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931418	0	31	-1.0	-48.82	295.76	1.10	-47.72
CN1N=CC(S(=O)(=O)[N-]C(=O)C2=COC=N2)=C1Cl	REAL250004931419	0	24	-1.0	-51.12	259.67	-4.28	-55.40
COCC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931420	0	31	-1.0	-44.27	298.14	-1.33	-45.60
C=CCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931421	0	29	-1.0	-48.32	292.23	-0.16	-48.48
C=CCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931422	0	28	-1.0	-45.44	279.06	0.24	-45.20
CN1N=CC(S(=O)(=O)[N-]C(=O)CCC2CC2)=C1Cl	REAL250004931423	0	31	-1.0	-45.87	297.90	1.25	-44.62
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931424	0	33	-1.0	-45.97	299.33	0.77	-45.20
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931425	0	31	-1.0	-49.71	291.20	-0.56	-50.27
CCCC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931426	0	33	-1.0	-46.65	304.92	0.97	-45.68
CN1N=CC(S(=O)(=O)[N-]C(=O)C2CC=CC2)=C1Cl	REAL250004931427	0	29	-1.0	-46.72	280.30	0.69	-46.03
CN1N=CC(S(=O)(=O)[N-]C(=O)CC2CCC2)=C1Cl	REAL250004931428	0	31	-1.0	-46.62	292.70	0.98	-45.64
CCC=CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931429	0	28	-1.0	-47.91	279.43	0.28	-47.63
CCC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)N(C)N=C2)CC1	REAL250004931430	0	31	-1.0	-48.81	297.69	0.89	-47.92
CN1N=CC(S(=O)(=O)[N-]C(=O)C2=COCC2)=C1Cl	REAL250004931431	0	27	-1.0	-48.28	272.55	-1.22	-49.50
CC(C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1)C1CC1	REAL250004931432	0	31	-1.0	-46.17	295.25	1.05	-45.12
CCOCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931433	0	31	-1.0	-44.10	300.28	-1.05	-45.15
CN1N=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC2)=C1Cl	REAL250004931434	0	31	-1.0	-48.03	290.04	0.74	-47.29
C=CCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931435	0	31	-1.0	-45.83	300.56	1.02	-44.81
CN1N=CC(S(=O)(=O)[N-]C(=O)C2=CCCC2)=C1Cl	REAL250004931436	0	29	-1.0	-49.66	282.82	0.81	-48.85
CN1N=CC(S(=O)(=O)[N-]C(=O)C=C2CCC2)=C1Cl	REAL250004931437	0	29	-1.0	-49.46	283.96	0.92	-48.54
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931438	0	28	-1.0	-49.12	275.18	0.28	-48.84
CC1CC(C(=O)[N-]S(=O)(=O)C2=C(Cl)N(C)N=C2)C1	REAL250004931439	0	31	-1.0	-47.13	291.23	0.80	-46.33
CN1N=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1Cl	REAL250004931440	0	28	-1.0	-47.84	274.97	0.37	-47.47
CSC=CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931441	0	26	-1.0	-47.01	280.41	-0.17	-47.18
CN1N=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)=C1Cl	REAL250004931442	0	31	-1.0	-47.25	291.90	0.91	-46.34
CN1N=CC(S(=O)(=O)[N-]C(=O)C2CC2(C)C)=C1Cl	REAL250004931443	0	31	-1.0	-47.24	291.90	0.91	-46.33
CN1N=CC(S(=O)(=O)[N-]C(=O)C2(C)COC2)=C1Cl	REAL250004931444	0	29	-1.0	-43.91	281.94	-1.96	-45.87
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931445	0	28	-1.0	-44.36	283.41	-3.40	-47.76
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931446	0	29	-1.0	-47.20	293.53	0.98	-46.22
CN1N=CC(S(=O)(=O)[N-]C(=O)CC2(C)CC2)=C1Cl	REAL250004931447	0	31	-1.0	-46.02	295.79	0.94	-45.08
CCC(C)CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931448	0	33	-1.0	-45.63	301.21	0.95	-44.68
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931449	0	28	-1.0	-47.87	276.66	0.37	-47.50
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931450	0	30	-1.0	-44.18	287.23	0.32	-43.86
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931451	0	28	-1.0	-47.88	276.70	0.37	-47.51
CN1N=CC(S(=O)(=O)[N-]C(=O)C2(F)CCC2)=C1Cl	REAL250004931452	0	28	-1.0	-46.29	276.82	0.24	-46.05
CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931453	0	24	-1.0	-45.54	244.75	-1.09	-46.63
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931454	0	31	-1.0	-49.21	296.16	0.97	-48.24
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931455	0	31	-1.0	-47.88	298.05	1.14	-46.74
CN1N=CC(S(=O)(=O)[N-]C(=O)C2CC2(F)F)=C1Cl	REAL250004931456	0	25	-1.0	-45.80	268.27	-0.15	-45.95
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931457	0	31	-1.0	-47.69	295.77	0.99	-46.70
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931458	0	31	-1.0	-46.44	293.94	0.51	-45.93
CCC1CC1C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931459	0	31	-1.0	-47.20	292.58	1.14	-46.06
CN1N=CC(S(=O)(=O)[N-]C(=O)CCCC#N)=C1Cl	REAL250004931460	0	28	-1.0	-49.51	287.11	0.20	-49.31
CC1CC1CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931461	0	31	-1.0	-46.37	295.02	1.08	-45.29
CN1N=CC(S(=O)(=O)[N-]C(=O)C2CC23CC3)=C1Cl	REAL250004931462	0	29	-1.0	-48.34	287.72	1.17	-47.17
CN1N=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2F)=C1Cl	REAL250004931463	0	28	-1.0	-51.82	279.68	0.48	-51.34
CN1N=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1Cl	REAL250004931464	0	25	-1.0	-45.50	261.94	-0.25	-45.75
COC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)N(C)N=C2)CC1	REAL250004931465	0	29	-1.0	-46.34	285.61	-1.13	-47.47
CN1N=CC(S(=O)(=O)[N-]C(=O)C2(CF)CC2)=C1Cl	REAL250004931466	0	28	-1.0	-44.03	279.73	0.45	-43.58
CCCC=CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931467	0	31	-1.0	-47.80	300.93	1.06	-46.74
CC(CF)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931468	0	27	-1.0	-41.72	271.10	-0.31	-42.03
COCC=CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931469	0	29	-1.0	-48.71	291.70	-1.44	-50.15
CN1N=CC(S(=O)(=O)[N-]C(=O)COC2CC2)=C1Cl	REAL250004931470	0	29	-1.0	-49.09	289.73	0.04	-49.05
CN1N=CC(S(=O)(=O)[N-]C(=O)C2CCC2F)=C1Cl	REAL250004931471	0	28	-1.0	-51.00	277.29	0.24	-50.76
CN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)=C1Cl	REAL250004931472	0	28	-1.0	-49.86	283.31	0.51	-49.35
CN1N=CC(S(=O)(=O)[N-]C(=O)C(C)(C)CF)=C1Cl	REAL250004931473	0	30	-1.0	-41.92	290.18	0.19	-41.73
CN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)=C1Cl	REAL250004931474	0	26	-1.0	-42.63	276.30	0.13	-42.50
CN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)=C1Cl	REAL250004931475	0	26	-1.0	-54.62	272.23	0.00	-54.62
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931476	0	31	-1.0	-45.58	300.68	0.90	-44.68
CC(C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1)=C1CC1	REAL250004931477	0	29	-1.0	-49.55	289.65	1.23	-48.32
CN1N=CC(S(=O)(=O)[N-]C(=O)C2CC(F)C2)=C1Cl	REAL250004931478	0	28	-1.0	-43.77	277.71	0.29	-43.48
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931479	0	27	-1.0	-44.79	272.72	-0.28	-45.07
CN1N=CC(S(=O)(=O)[N-]C(=O)CCC(N)=O)=C1Cl	REAL250004931480	0	28	-1.0	-47.04	282.44	-4.26	-51.30
CN1N=CC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1Cl	REAL250004931481	0	25	-1.0	-51.29	261.48	-0.24	-51.53
CN1N=CC(S(=O)(=O)[N-]C(=O)C=CC2CC2)=C1Cl	REAL250004931482	0	29	-1.0	-48.07	290.32	1.10	-46.97
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931483	0	28	-1.0	-47.87	276.66	0.37	-47.50
CCSCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931484	0	28	-1.0	-46.97	289.28	0.24	-46.73
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931485	0	28	-1.0	-48.66	277.73	-1.00	-49.66
CN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)=C1Cl	REAL250004931486	0	25	-1.0	-46.14	266.80	-0.10	-46.24
CN1N=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)=C1Cl	REAL250004931487	0	25	-1.0	-46.22	266.79	-0.10	-46.32
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=C(Cl)N(C)N=C2)[C@H]1C	REAL250004931488	0	31	-1.0	-48.59	296.17	1.01	-47.58
C#CCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931489	0	27	-1.0	-50.13	285.11	-0.21	-50.34
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004931490	0	27	-1.0	-49.16	278.13	0.86	-48.30
CN1N=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)=C1Cl	REAL250004931491	0	26	-1.0	-46.03	269.22	-4.73	-50.76
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004931492	0	25	-1.0	-48.31	263.25	0.89	-47.42
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=N1	REAL250004931493	0	32	-1.0	-53.88	297.33	1.41	-52.47
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004931494	0	31	-1.0	-46.57	295.08	2.80	-43.77
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004931495	0	32	-1.0	-48.48	277.98	0.17	-48.31
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931496	0	31	-1.0	-53.26	295.05	2.65	-50.61
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004931497	0	32	-1.0	-52.89	299.18	2.57	-50.32
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004931498	0	29	-1.0	-49.78	283.22	2.82	-46.96
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004931499	0	31	-1.0	-48.58	291.11	3.12	-45.46
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004931500	0	37	-1.0	-48.35	304.61	3.31	-45.04
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C(C)S1	REAL250004931501	0	31	-1.0	-52.22	293.79	2.80	-49.42
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=C1	REAL250004931502	0	34	-1.0	-49.23	306.17	3.70	-45.53
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=C1F	REAL250004931503	0	31	-1.0	-50.27	289.07	3.15	-47.12
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=N1	REAL250004931504	0	31	-1.0	-46.94	289.48	-0.84	-47.78
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004931505	0	35	-1.0	-50.57	286.05	2.86	-47.71
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004931506	0	28	-1.0	-53.27	276.36	2.90	-50.37
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004931507	0	28	-1.0	-47.37	268.72	2.53	-44.84
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004931508	0	28	-1.0	-47.53	279.05	2.98	-44.55
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004931509	0	27	-1.0	-49.10	256.30	0.71	-48.39
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004931510	0	28	-1.0	-47.30	273.93	2.18	-45.12
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004931511	0	25	-1.0	-53.15	246.20	0.27	-52.88
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)SC=C1	REAL250004931512	0	28	-1.0	-49.95	269.41	2.09	-47.86
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)S1	REAL250004931513	0	28	-1.0	-52.34	276.76	2.10	-50.24
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004931514	0	28	-1.0	-49.41	279.12	2.95	-46.46
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004931515	0	29	-1.0	-51.18	276.27	1.77	-49.41
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=C1	REAL250004931516	0	32	-1.0	-51.65	291.73	1.78	-49.87
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004931517	0	28	-1.0	-57.16	268.38	2.46	-54.70
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004931518	0	28	-1.0	-52.20	262.39	2.44	-49.76
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004931519	0	34	-1.0	-47.74	305.09	3.88	-43.86
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004931520	0	34	-1.0	-50.07	288.36	2.53	-47.54
CCCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931521	0	33	-1.0	-47.44	289.24	2.37	-45.07
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004931522	0	25	-1.0	-51.20	253.55	1.29	-49.91
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=CO1	REAL250004931523	0	28	-1.0	-52.37	264.57	1.08	-51.29
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004931524	0	32	-1.0	-50.72	281.55	2.53	-48.19
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004931525	0	25	-1.0	-51.56	244.06	0.37	-51.19
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931526	0	32	-1.0	-54.13	291.86	1.74	-52.39
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004931527	0	29	-1.0	-45.83	282.13	2.88	-42.95
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004931528	0	31	-1.0	-49.98	269.25	1.87	-48.11
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931529	0	31	-1.0	-50.99	277.35	3.15	-47.84
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931530	0	34	-1.0	-52.65	299.77	3.80	-48.85
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=CC(C)=C1	REAL250004931531	0	34	-1.0	-53.36	305.19	3.76	-49.60
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004931532	0	37	-1.0	-47.82	310.46	3.42	-44.40
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004931533	0	28	-1.0	-49.92	268.80	2.51	-47.41
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004931534	0	31	-1.0	-45.86	290.11	3.14	-42.72
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004931535	0	25	-1.0	-51.67	255.01	1.31	-50.36
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004931536	0	33	-1.0	-46.18	277.95	1.93	-44.25
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=NN1C	REAL250004931537	0	31	-1.0	-53.13	283.72	0.54	-52.59
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931538	0	34	-1.0	-47.14	309.79	0.76	-46.38
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004931539	0	30	-1.0	-57.25	281.22	1.09	-56.16
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=C1	REAL250004931540	0	34	-1.0	-52.61	305.21	3.90	-48.71
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C(C)=C1	REAL250004931541	0	34	-1.0	-52.22	299.77	3.81	-48.41
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004931542	0	31	-1.0	-51.37	289.12	3.11	-48.26
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931543	0	31	-1.0	-52.51	282.73	3.15	-49.36
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=C1C	REAL250004931544	0	34	-1.0	-53.00	299.69	3.69	-49.31
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004931545	0	40	-1.0	-47.24	325.88	4.05	-43.19
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931546	0	33	-1.0	-47.56	285.31	2.10	-45.46
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=N1	REAL250004931547	0	28	-1.0	-51.08	266.79	0.11	-50.97
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004931548	0	32	-1.0	-48.01	277.71	2.52	-45.49
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C(C)O1	REAL250004931549	0	31	-1.0	-52.62	286.42	1.91	-50.71
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931550	0	34	-1.0	-49.05	300.46	3.55	-45.50
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004931551	0	31	-1.0	-56.99	287.87	1.70	-55.29
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004931552	0	26	-1.0	-50.51	268.63	1.11	-49.40
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931553	0	29	-1.0	-53.56	267.85	2.22	-51.34
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931554	0	29	-1.0	-44.22	274.25	-2.86	-47.08
CSC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931555	0	28	-1.0	-49.55	266.26	1.05	-48.50
CCSCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931556	0	31	-1.0	-45.71	290.95	2.16	-43.55
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004931557	0	31	-1.0	-53.64	289.59	1.88	-51.76
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004931558	0	31	-1.0	-46.58	286.85	1.25	-45.33
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=NN1C	REAL250004931559	0	34	-1.0	-52.06	303.58	1.37	-50.69
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931560	0	31	-1.0	-45.86	285.84	0.09	-45.77
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004931561	0	35	-1.0	-50.39	302.61	1.16	-49.23
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004931562	0	30	-1.0	-48.75	268.82	-0.51	-49.26
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004931563	0	30	-1.0	-46.09	278.87	1.73	-44.36
COCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931564	0	31	-1.0	-49.05	279.92	-0.12	-49.17
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931565	0	31	-1.0	-50.52	279.55	1.08	-49.44
CCOCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931566	0	34	-1.0	-49.04	301.78	0.85	-48.19
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931567	0	34	-1.0	-46.09	300.55	0.82	-45.27
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931568	0	32	-1.0	-53.35	294.99	0.03	-53.32
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931569	0	29	-1.0	-57.94	269.12	0.84	-57.10
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004931570	0	28	-1.0	-41.94	278.27	1.70	-40.24
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004931571	0	32	-1.0	-48.54	297.14	1.18	-47.36
CN1C=NC=C1S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004931572	0	32	-1.0	-50.05	289.94	2.02	-48.03
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=C1	REAL250004931573	0	31	-1.0	-53.10	283.72	3.14	-49.96
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004931574	0	34	-1.0	-48.36	287.95	2.68	-45.68
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1C	REAL250004931575	0	34	-1.0	-52.76	295.17	3.67	-49.09
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004931576	0	28	-1.0	-46.96	273.68	2.02	-44.94
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931577	0	39	-1.0	-47.30	322.27	4.15	-43.15
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931578	0	33	-1.0	-47.26	279.28	2.61	-44.65
CCCCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931579	0	36	-1.0	-47.24	310.74	3.15	-44.09
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931580	0	31	-1.0	-54.69	285.54	-1.63	-56.32
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004931581	0	32	-1.0	-54.59	282.24	1.05	-53.54
COCCSCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931582	0	32	-1.0	-47.20	302.95	0.44	-46.76
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931583	0	32	-1.0	-48.39	290.78	0.75	-47.64
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931584	0	29	-1.0	-45.16	270.20	1.04	-44.12
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931585	0	32	-1.0	-45.17	289.00	1.72	-43.45
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931586	0	31	-1.0	-46.39	283.99	-1.45	-47.84
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004931587	0	28	-1.0	-53.68	268.11	1.10	-52.58
C=CCSCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931588	0	29	-1.0	-48.42	282.09	1.93	-46.49
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)OC=C1	REAL250004931589	0	28	-1.0	-52.04	261.63	1.06	-50.98
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C(C)O1	REAL250004931590	0	34	-1.0	-55.07	308.25	2.52	-52.55
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)N1C	REAL250004931591	0	32	-1.0	-53.93	288.01	2.72	-51.21
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004931592	0	32	-1.0	-54.37	301.77	0.16	-54.21
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931593	0	31	-1.0	-49.55	284.78	3.20	-46.35
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004931594	0	32	-1.0	-46.07	294.31	0.85	-45.22
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C(C)N1C	REAL250004931595	0	35	-1.0	-57.81	305.71	2.96	-54.85
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004931596	0	31	-1.0	-48.61	286.85	1.97	-46.64
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004931597	0	31	-1.0	-46.93	295.33	2.97	-43.96
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931598	0	30	-1.0	-47.88	283.43	1.20	-46.68
CN1C=NC=C1S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004931599	0	35	-1.0	-50.20	303.21	2.48	-47.72
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931600	0	34	-1.0	-46.07	304.28	-0.63	-46.70
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004931601	0	31	-1.0	-48.42	287.10	1.02	-47.40
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931602	0	31	-1.0	-55.70	282.34	0.10	-55.60
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931603	0	31	-1.0	-48.95	287.55	2.00	-46.95
CCCCSCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931604	0	34	-1.0	-48.19	312.28	2.95	-45.24
CSCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931605	0	28	-1.0	-45.41	269.48	1.28	-44.13
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004931606	0	34	-1.0	-49.34	304.15	2.48	-46.86
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931607	0	33	-1.0	-49.33	301.83	1.82	-47.51
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931608	0	33	-1.0	-48.13	304.92	1.94	-46.19
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004931609	0	25	-1.0	-45.94	268.22	1.87	-44.07
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)S1	REAL250004931610	0	31	-1.0	-50.67	295.82	2.99	-47.68
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931611	0	32	-1.0	-57.39	288.65	3.05	-54.34
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931612	0	39	-1.0	-47.16	332.24	3.93	-43.23
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931613	0	34	-1.0	-45.92	304.67	0.63	-45.29
CCCSCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931614	0	31	-1.0	-48.41	290.78	2.16	-46.25
CC(=CC(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1CC1	REAL250004931615	0	32	-1.0	-50.56	281.60	2.81	-47.75
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=CC=N1	REAL250004931616	0	31	-1.0	-48.62	288.68	-0.81	-49.43
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004931617	0	30	-1.0	-60.16	284.86	-3.02	-63.18
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004931618	0	36	-1.0	-49.85	304.05	4.01	-45.84
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004931619	0	32	-1.0	-52.41	281.57	2.59	-49.82
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931620	0	31	-1.0	-48.34	283.20	1.19	-47.15
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=N1	REAL250004931621	0	34	-1.0	-49.58	307.91	1.66	-47.92
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931622	0	34	-1.0	-50.96	296.02	1.74	-49.22
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931623	0	37	-1.0	-50.64	321.15	2.56	-48.08
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931624	0	34	-1.0	-49.24	297.42	2.89	-46.35
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)S1	REAL250004931625	0	31	-1.0	-48.23	295.81	2.98	-45.25
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)SC=C1	REAL250004931626	0	31	-1.0	-51.98	292.35	2.71	-49.27
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004931627	0	27	-1.0	-62.27	266.28	-2.92	-65.19
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931628	0	35	-1.0	-51.64	310.92	2.71	-48.93
CC(CC(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1CC1	REAL250004931629	0	34	-1.0	-46.97	291.57	2.91	-44.06
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931630	0	40	-1.0	-48.16	313.95	3.60	-44.56
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931631	0	31	-1.0	-50.24	279.60	1.13	-49.11
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004931632	0	38	-1.0	-48.58	325.57	4.28	-44.30
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931633	0	32	-1.0	-49.52	293.64	1.75	-47.77
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C(=O)N1	REAL250004931634	0	31	-1.0	-66.22	285.52	0.32	-65.90
COCCOCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931635	0	35	-1.0	-47.89	313.90	-0.66	-48.55
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004931636	0	29	-1.0	-45.06	264.23	-2.33	-47.39
CCCOCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931637	0	31	-1.0	-49.79	280.82	1.19	-48.60
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931638	0	37	-1.0	-50.33	322.54	2.65	-47.68
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931639	0	37	-1.0	-49.61	319.89	2.48	-47.13
COCCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931640	0	34	-1.0	-47.10	301.42	0.66	-46.44
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931641	0	35	-1.0	-50.05	313.86	2.44	-47.61
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)S1	REAL250004931642	0	27	-1.0	-50.74	271.91	0.16	-50.58
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004931643	0	28	-1.0	-54.39	281.06	0.74	-53.65
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931644	0	31	-1.0	-50.47	274.36	0.81	-49.66
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004931645	0	28	-1.0	-47.99	262.71	0.53	-47.46
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004931646	0	28	-1.0	-47.35	271.75	2.06	-45.29
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=N1	REAL250004931647	0	31	-1.0	-51.90	287.51	0.84	-51.06
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931648	0	34	-1.0	-47.22	304.01	2.06	-45.16
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931649	0	34	-1.0	-50.23	306.09	3.71	-46.52
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931650	0	33	-1.0	-49.10	279.41	1.73	-47.37
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004931651	0	37	-1.0	-48.46	296.64	3.04	-45.42
COC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931652	0	31	-1.0	-49.27	277.56	0.67	-48.60
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004931653	0	35	-1.0	-47.31	290.71	0.63	-46.68
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004931654	0	40	-1.0	-48.02	317.34	3.74	-44.28
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931655	0	36	-1.0	-47.21	302.71	2.83	-44.38
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931656	0	39	-1.0	-47.31	319.86	3.34	-43.97
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931657	0	31	-1.0	-56.82	288.29	3.21	-53.61
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004931658	0	32	-1.0	-46.45	276.87	0.24	-46.21
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004931659	0	24	-1.0	-55.53	249.48	-0.82	-56.35
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004931660	0	38	-1.0	-49.16	308.38	3.65	-45.51
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931661	0	31	-1.0	-50.60	275.76	2.23	-48.37
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004931662	0	34	-1.0	-54.62	308.66	1.79	-52.83
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)N=CO1	REAL250004931663	0	27	-1.0	-52.95	256.56	-2.29	-55.24
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004931664	0	34	-1.0	-49.45	286.08	2.49	-46.96
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004931665	0	31	-1.0	-69.32	284.68	1.59	-67.73
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004931666	0	24	-1.0	-54.30	241.03	-3.21	-57.51
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931667	0	32	-1.0	-50.47	296.38	-2.23	-52.70
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004931668	0	35	-1.0	-48.82	300.65	3.25	-45.57
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004931669	0	39	-1.0	-47.76	322.98	3.28	-44.48
CCC(CC(=O)[N-]S(=O)(=O)C1=CN=CN1C)C(C)C	REAL250004931670	0	39	-1.0	-48.06	312.96	3.03	-45.03
COCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931671	0	31	-1.0	-45.92	278.13	-0.20	-46.12
C=CCOCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931672	0	29	-1.0	-49.92	272.23	0.96	-48.96
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=CC=C1F	REAL250004931673	0	31	-1.0	-46.70	288.00	3.19	-43.51
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004931674	0	36	-1.0	-50.02	312.81	1.54	-48.48
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931675	0	31	-1.0	-52.77	284.87	0.75	-52.02
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=N1	REAL250004931676	0	31	-1.0	-51.22	288.30	0.98	-50.24
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=N1	REAL250004931677	0	30	-1.0	-44.47	284.39	-2.88	-47.35
CCCCOCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931678	0	34	-1.0	-49.68	302.32	1.97	-47.71
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004931679	0	35	-1.0	-46.76	294.60	0.96	-45.80
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931680	0	31	-1.0	-45.85	287.89	1.84	-44.01
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004931681	0	32	-1.0	-50.38	288.75	3.63	-46.75
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004931682	0	37	-1.0	-48.78	306.70	3.24	-45.54
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004931683	0	31	-1.0	-48.31	277.78	2.40	-45.91
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)N=CO1	REAL250004931684	0	33	-1.0	-53.93	298.05	-0.88	-54.81
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931685	0	33	-1.0	-47.62	279.32	1.90	-45.72
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004931686	0	32	-1.0	-46.08	286.32	2.32	-43.76
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004931687	0	34	-1.0	-58.04	305.18	1.49	-56.55
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004931688	0	40	-1.0	-49.16	318.35	3.73	-45.43
CC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C(C)(C)C	REAL250004931689	0	36	-1.0	-46.89	291.22	2.27	-44.62
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931690	0	40	-1.0	-49.11	325.94	4.04	-45.07
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931691	0	31	-1.0	-51.32	271.20	0.57	-50.75
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004931692	0	33	-1.0	-46.01	277.31	0.41	-45.60
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931693	0	33	-1.0	-48.23	284.92	2.10	-46.13
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)N=NN1C	REAL250004931694	0	30	-1.0	-55.91	278.80	-0.95	-56.86
CC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1=CC=CS1	REAL250004931695	0	31	-1.0	-49.24	293.59	2.77	-46.47
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004931696	0	36	-1.0	-47.83	301.48	2.50	-45.33
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004931697	0	29	-1.0	-47.68	259.21	1.88	-45.80
CC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1=CSC=C1	REAL250004931698	0	31	-1.0	-48.86	292.68	2.60	-46.26
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)N=CO1	REAL250004931699	0	30	-1.0	-53.35	278.07	-1.50	-54.85
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004931700	0	38	-1.0	-49.14	320.80	3.98	-45.16
CSCCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931701	0	34	-1.0	-46.74	312.48	2.83	-43.91
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004931702	0	32	-1.0	-49.05	280.36	0.04	-49.01
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004931703	0	37	-1.0	-50.24	301.14	3.06	-47.18
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004931704	0	40	-1.0	-49.33	307.24	3.51	-45.82
CC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1=CC=CO1	REAL250004931705	0	31	-1.0	-50.78	284.51	2.29	-48.49
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931706	0	31	-1.0	-49.14	290.20	3.17	-45.97
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004931707	0	31	-1.0	-49.11	272.59	2.13	-46.98
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931708	0	36	-1.0	-46.32	292.17	2.41	-43.91
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004931709	0	34	-1.0	-53.04	307.42	3.09	-49.95
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004931710	0	40	-1.0	-47.32	330.89	4.24	-43.08
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931711	0	30	-1.0	-48.75	272.57	1.38	-47.37
CC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1CCCC1	REAL250004931712	0	37	-1.0	-48.67	305.67	3.26	-45.41
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C(F)=C1	REAL250004931713	0	31	-1.0	-56.46	288.28	3.22	-53.24
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004931714	0	31	-1.0	-50.26	276.54	2.07	-48.19
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931715	0	28	-1.0	-50.12	269.37	2.02	-48.10
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004931716	0	26	-1.0	-44.34	274.13	1.98	-42.36
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004931717	0	31	-1.0	-54.45	286.00	1.78	-52.67
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004931718	0	34	-1.0	-47.71	294.48	2.89	-44.82
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931719	0	35	-1.0	-49.09	314.68	1.42	-47.67
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004931720	0	27	-1.0	-49.98	252.51	-0.09	-50.07
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004931721	0	27	-1.0	-42.82	264.38	1.20	-41.62
CC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1CC1	REAL250004931722	0	31	-1.0	-47.49	274.18	2.22	-45.27
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004931723	0	40	-1.0	-48.25	314.81	3.75	-44.50
CC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1=CN(C)N=C1	REAL250004931724	0	34	-1.0	-53.55	306.43	1.38	-52.17
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004931725	0	31	-1.0	-48.26	285.84	1.83	-46.43
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931726	0	39	-1.0	-49.36	313.85	2.99	-46.37
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931727	0	30	-1.0	-54.62	273.20	1.26	-53.36
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC1	REAL250004931728	0	34	-1.0	-50.40	286.80	2.41	-47.99
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004931729	0	37	-1.0	-50.53	304.62	3.06	-47.47
CCOCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931730	0	31	-1.0	-45.77	280.28	0.08	-45.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004931731	0	35	-1.0	-48.96	300.20	0.82	-48.14
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004931732	0	26	-1.0	-48.34	274.45	1.77	-46.57
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004931733	0	31	-1.0	-49.37	269.06	1.90	-47.47
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931734	0	31	-1.0	-47.39	280.56	2.15	-45.24
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004931735	0	34	-1.0	-47.91	307.76	2.81	-45.10
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004931736	0	31	-1.0	-54.12	291.80	-1.00	-55.12
CN1C=NC=C1S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004931737	0	33	-1.0	-49.48	294.75	-0.17	-49.65
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004931738	0	35	-1.0	-51.54	299.16	3.29	-48.25
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004931739	0	28	-1.0	-43.40	263.65	1.54	-41.86
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004931740	0	34	-1.0	-50.66	298.08	2.83	-47.83
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931741	0	39	-1.0	-50.31	310.21	2.72	-47.59
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004931742	0	29	-1.0	-52.17	262.73	1.95	-50.22
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931743	0	29	-1.0	-56.79	271.55	1.94	-54.85
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004931744	0	29	-1.0	-52.45	265.31	1.99	-50.46
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004931745	0	35	-1.0	-52.70	300.30	1.93	-50.77
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004931746	0	32	-1.0	-52.23	279.38	0.23	-52.00
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)COC1	REAL250004931747	0	32	-1.0	-49.83	277.99	0.01	-49.82
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931748	0	34	-1.0	-48.33	295.92	0.53	-47.80
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931749	0	34	-1.0	-46.96	301.97	2.24	-44.72
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004931750	0	30	-1.0	-49.63	279.53	1.26	-48.37
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004931751	0	40	-1.0	-48.91	320.89	3.47	-45.44
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931752	0	34	-1.0	-50.82	295.87	3.90	-46.92
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004931753	0	32	-1.0	-49.61	283.68	-1.38	-50.99
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004931754	0	32	-1.0	-44.90	296.67	-0.53	-45.43
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931755	0	30	-1.0	-48.46	272.59	1.34	-47.12
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931756	0	34	-1.0	-50.05	288.88	2.71	-47.34
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004931757	0	32	-1.0	-51.41	283.97	2.71	-48.70
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931758	0	36	-1.0	-47.98	299.24	2.68	-45.30
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004931759	0	27	-1.0	-44.86	263.78	0.71	-44.15
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC1	REAL250004931760	0	37	-1.0	-50.88	309.12	3.13	-47.75
CCC(=CC(=O)[N-]S(=O)(=O)C1=CN=CN1C)CC	REAL250004931761	0	34	-1.0	-49.27	294.53	2.84	-46.43
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931762	0	30	-1.0	-49.77	278.81	1.30	-48.47
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004931763	0	37	-1.0	-49.26	309.88	3.25	-46.01
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004931764	0	35	-1.0	-50.17	299.00	3.34	-46.83
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004931765	0	34	-1.0	-50.46	288.66	2.62	-47.84
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004931766	0	29	-1.0	-44.09	266.53	1.70	-42.39
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004931767	0	30	-1.0	-51.78	279.09	1.29	-50.49
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004931767	1	30	-1.0	-53.34	280.77	0.85	-52.49
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004931768	0	31	-1.0	-49.99	272.60	1.87	-48.12
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931769	0	31	-1.0	-54.64	287.72	1.71	-52.93
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931770	0	33	-1.0	-45.79	296.55	1.35	-44.44
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931771	0	35	-1.0	-47.26	305.79	3.68	-43.58
CSC=CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931772	0	26	-1.0	-48.74	260.41	0.95	-47.79
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004931773	0	35	-1.0	-51.84	301.97	2.28	-49.56
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCCC1	REAL250004931774	0	37	-1.0	-48.27	299.38	3.80	-44.47
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC1	REAL250004931775	0	40	-1.0	-49.54	320.33	3.86	-45.68
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1F	REAL250004931776	0	31	-1.0	-57.55	287.16	3.17	-54.38
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931777	0	33	-1.0	-56.29	293.65	1.86	-54.43
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004931778	0	35	-1.0	-48.46	305.53	3.71	-44.75
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004931779	0	31	-1.0	-50.15	273.26	1.98	-48.17
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)N=C1	REAL250004931780	0	30	-1.0	-56.43	281.06	1.12	-55.31
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004931781	0	31	-1.0	-50.44	286.36	2.03	-48.41
CCCC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C(C)C	REAL250004931782	0	39	-1.0	-47.54	316.93	3.94	-43.60
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931783	0	35	-1.0	-53.54	308.37	3.71	-49.83
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931784	0	31	-1.0	-55.12	286.34	0.45	-54.67
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931785	0	39	-1.0	-47.81	322.49	4.12	-43.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004931786	0	40	-1.0	-48.37	313.93	3.49	-44.88
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004931787	0	27	-1.0	-50.27	268.54	1.83	-48.44
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931788	0	34	-1.0	-46.34	296.78	0.44	-45.90
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004931789	0	28	-1.0	-50.61	265.43	1.18	-49.43
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931790	0	31	-1.0	-50.05	285.31	1.85	-48.20
COCCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004931791	0	35	-1.0	-49.41	310.27	1.12	-48.29
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)N=N1	REAL250004931792	0	33	-1.0	-52.59	303.75	0.29	-52.30
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931793	0	31	-1.0	-46.69	284.77	3.20	-43.49
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931794	0	31	-1.0	-49.71	284.63	1.98	-47.73
CN1C=NC=C1S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004931795	0	35	-1.0	-52.02	301.86	2.22	-49.80
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004931796	0	32	-1.0	-51.30	277.93	1.47	-49.83
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC1	REAL250004931797	0	32	-1.0	-51.70	278.99	2.62	-49.08
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004931798	0	29	-1.0	-46.52	282.38	-2.78	-49.30
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931799	0	34	-1.0	-50.55	300.37	1.93	-48.62
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004931800	0	31	-1.0	-49.81	271.81	2.06	-47.75
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004931801	0	35	-1.0	-52.31	294.78	2.80	-49.51
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004931802	0	32	-1.0	-50.61	286.71	2.38	-48.23
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004931803	0	29	-1.0	-45.13	260.91	-0.78	-45.91
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931804	0	34	-1.0	-48.96	282.76	2.47	-46.49
COCCCOCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931805	0	35	-1.0	-51.34	314.50	0.26	-51.08
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC1=O	REAL250004931806	0	36	-1.0	-47.53	308.24	2.40	-45.13
CN1C=NC=C1S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004931807	0	34	-1.0	-50.74	293.63	1.52	-49.22
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931808	0	37	-1.0	-47.59	318.60	1.17	-46.42
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=CC(=O)N1	REAL250004931809	0	31	-1.0	-54.88	288.81	-0.09	-54.97
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004931810	0	30	-1.0	-47.82	285.88	1.97	-45.85
CCCC(=CC(=O)[N-]S(=O)(=O)C1=CN=CN1C)CCC	REAL250004931811	0	40	-1.0	-49.42	337.53	4.39	-45.03
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931812	0	36	-1.0	-48.87	307.22	2.14	-46.73
CSC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931813	0	34	-1.0	-48.68	307.22	2.59	-46.09
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931814	0	32	-1.0	-47.55	295.03	2.89	-44.66
COCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004931815	0	32	-1.0	-52.32	284.76	1.30	-51.02
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C(C)=N1	REAL250004931816	0	32	-1.0	-46.12	291.98	0.99	-45.13
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)OC=N1	REAL250004931817	0	27	-1.0	-50.54	258.87	-2.41	-52.95
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004931818	0	30	-1.0	-51.23	280.86	-1.67	-52.90
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931819	0	34	-1.0	-53.45	307.80	1.38	-52.07
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004931820	0	24	-1.0	-42.17	256.58	1.20	-40.97
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004931821	0	33	-1.0	-47.51	299.93	2.09	-45.42
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004931822	0	40	-1.0	-50.25	320.82	3.49	-46.76
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931823	0	32	-1.0	-45.72	294.73	-1.95	-47.67
CC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)=C1CCCC1	REAL250004931824	0	35	-1.0	-52.40	297.48	3.46	-48.94
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004931825	0	33	-1.0	-46.73	299.97	2.11	-44.62
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004931826	0	33	-1.0	-50.65	299.29	2.10	-48.55
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931827	0	30	-1.0	-46.69	286.06	0.62	-46.07
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931828	0	39	-1.0	-48.46	311.59	3.03	-45.43
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCO1	REAL250004931829	0	35	-1.0	-47.45	292.01	0.88	-46.57
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004931830	0	34	-1.0	-49.93	288.34	2.57	-47.36
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004931831	0	28	-1.0	-48.57	269.74	1.07	-47.50
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004931832	0	26	-1.0	-44.19	251.23	0.50	-43.69
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931833	0	36	-1.0	-49.94	295.34	2.20	-47.74
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004931834	0	33	-1.0	-47.34	287.52	0.77	-46.57
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004931835	0	30	-1.0	-50.88	269.40	0.26	-50.62
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004931836	0	31	-1.0	-47.44	286.76	1.81	-45.63
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931837	0	32	-1.0	-49.89	295.36	3.06	-46.83
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004931838	0	32	-1.0	-45.95	277.22	-0.12	-46.07
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004931839	0	32	-1.0	-48.81	277.32	2.54	-46.27
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004931840	0	34	-1.0	-47.29	290.18	-1.93	-49.22
COC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC1	REAL250004931841	0	32	-1.0	-48.63	279.11	0.17	-48.46
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004931842	0	29	-1.0	-53.12	283.27	-2.84	-55.96
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931843	0	28	-1.0	-46.00	263.41	-2.27	-48.27
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004931844	0	40	-1.0	-46.24	301.60	3.98	-42.26
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931845	0	27	-1.0	-45.74	265.87	0.55	-45.19
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=NN1C	REAL250004931846	0	34	-1.0	-60.06	309.00	1.25	-58.81
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004931847	0	34	-1.0	-47.77	290.36	-2.22	-49.99
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004931848	0	35	-1.0	-51.09	291.92	0.78	-50.31
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931849	0	35	-1.0	-48.99	316.53	3.67	-45.32
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004931850	0	40	-1.0	-48.90	320.50	3.59	-45.31
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004931851	0	37	-1.0	-48.64	307.91	3.12	-45.52
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=N1	REAL250004931852	0	34	-1.0	-50.68	309.80	1.74	-48.94
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931853	0	34	-1.0	-48.59	299.46	0.65	-47.94
C[C@H](C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1=CC=CC=C1	REAL250004931854	0	34	-1.0	-50.73	303.08	3.49	-47.24
C[C@@H](C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1=CC=CC=C1	REAL250004931855	0	34	-1.0	-49.06	300.62	3.61	-45.45
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931856	0	36	-1.0	-48.16	297.49	2.53	-45.63
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931857	0	37	-1.0	-49.10	322.05	1.59	-47.51
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004931858	0	32	-1.0	-49.99	288.64	0.39	-49.60
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC1	REAL250004931859	0	35	-1.0	-48.20	298.09	3.83	-44.37
COC1(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC1	REAL250004931860	0	35	-1.0	-52.31	300.98	1.89	-50.42
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931861	0	35	-1.0	-52.38	292.57	1.66	-50.72
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931862	0	29	-1.0	-48.71	273.53	2.11	-46.60
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004931863	0	33	-1.0	-50.65	299.29	2.10	-48.55
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004931864	0	31	-1.0	-47.40	274.69	2.11	-45.29
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004931865	0	32	-1.0	-48.50	294.26	1.90	-46.60
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931866	0	33	-1.0	-47.36	281.21	2.08	-45.28
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004931867	0	37	-1.0	-50.92	301.67	2.86	-48.06
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=N1	REAL250004931868	0	34	-1.0	-51.27	308.05	1.73	-49.54
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=N1	REAL250004931869	0	34	-1.0	-50.79	305.88	1.54	-49.25
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004931870	0	30	-1.0	-52.19	279.81	1.43	-50.76
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004931871	0	32	-1.0	-48.15	291.69	-0.13	-48.28
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=CO1	REAL250004931872	0	28	-1.0	-51.85	267.02	1.15	-50.70
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004931873	0	28	-1.0	-56.03	263.77	-0.50	-56.53
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004931874	0	40	-1.0	-48.30	324.92	3.89	-44.41
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931875	0	37	-1.0	-49.37	303.65	3.02	-46.35
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=NN1C	REAL250004931876	0	32	-1.0	-55.74	288.86	-1.54	-57.28
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CO1	REAL250004931877	0	32	-1.0	-45.60	278.60	0.18	-45.42
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931878	0	30	-1.0	-45.47	267.23	1.44	-44.03
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931879	0	31	-1.0	-47.96	284.57	1.38	-46.58
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004931880	0	35	-1.0	-51.74	293.37	3.23	-48.51
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004931881	0	28	-1.0	-49.04	264.44	1.03	-48.01
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004931882	0	30	-1.0	-47.48	279.90	-0.17	-47.65
COC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C(C)C	REAL250004931883	0	34	-1.0	-50.01	290.87	1.86	-48.15
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004931884	0	32	-1.0	-51.89	286.39	-0.04	-51.93
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004931885	0	37	-1.0	-49.81	302.85	2.97	-46.84
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004931886	0	32	-1.0	-44.56	283.94	-1.83	-46.39
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004931887	0	34	-1.0	-46.54	305.36	1.41	-45.13
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004931888	0	31	-1.0	-48.11	272.81	2.00	-46.11
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=CO1	REAL250004931889	0	30	-1.0	-54.18	284.50	-1.71	-55.89
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004931890	0	35	-1.0	-50.90	298.29	3.15	-47.75
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931891	0	32	-1.0	-56.27	290.95	1.50	-54.77
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931892	0	37	-1.0	-49.83	310.22	3.20	-46.63
CC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1=CC=CC=C1	REAL250004931893	0	34	-1.0	-49.62	301.69	3.56	-46.06
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004931894	0	26	-1.0	-50.80	254.61	0.29	-50.51
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931895	0	33	-1.0	-56.12	300.27	1.85	-54.27
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004931896	0	31	-1.0	-47.44	274.23	2.02	-45.42
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004931897	0	28	-1.0	-47.62	256.88	1.42	-46.20
CCOCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004931898	0	35	-1.0	-52.47	306.61	2.28	-50.19
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004931899	0	35	-1.0	-52.25	295.23	2.38	-49.87
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931900	0	40	-1.0	-47.96	313.84	3.68	-44.28
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931901	0	39	-1.0	-50.05	316.84	2.97	-47.08
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004931902	0	28	-1.0	-48.49	266.82	1.77	-46.72
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931903	0	36	-1.0	-48.22	306.42	2.88	-45.34
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004931904	0	27	-1.0	-42.55	255.27	-0.77	-43.32
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004931905	0	35	-1.0	-47.29	288.45	0.75	-46.54
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931906	0	34	-1.0	-50.79	287.30	1.32	-49.47
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004931907	0	24	-1.0	-51.97	250.21	-0.69	-52.66
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=C(C#N)O1	REAL250004931908	0	29	-1.0	-42.75	284.33	1.74	-41.01
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004931909	0	31	-1.0	-40.56	277.23	1.55	-39.01
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931910	0	34	-1.0	-51.93	289.73	1.23	-50.70
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004931911	0	31	-1.0	-48.56	279.59	2.14	-46.42
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CN=CN1C)[NH+](C)C	REAL250004931912	0	39	0.0	-42.29	309.74	2.39	-39.90
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CN=CN1C)N(C)C	REAL250004931912	1	38	-1.0	-50.67	312.45	0.68	-49.99
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=CO1	REAL250004931913	0	31	-1.0	-51.27	283.55	1.96	-49.31
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004931914	0	35	-1.0	-50.59	296.97	0.88	-49.71
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004931915	0	32	-1.0	-49.19	294.06	0.24	-48.95
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=CN1C	REAL250004931916	0	32	-1.0	-58.69	288.14	2.35	-56.34
CC1COCCC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931917	0	35	-1.0	-47.90	293.53	0.78	-47.12
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=NS1	REAL250004931918	0	27	-1.0	-54.52	270.71	0.53	-53.99
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=CO1	REAL250004931919	0	34	-1.0	-53.48	306.04	2.49	-50.99
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931920	0	33	-1.0	-49.57	300.29	2.06	-47.51
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004931921	0	31	-1.0	-54.53	294.48	-0.89	-55.42
CSC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC1	REAL250004931922	0	32	-1.0	-47.78	292.88	2.44	-45.34
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004931923	0	30	-1.0	-47.67	291.91	0.94	-46.73
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004931924	0	31	-1.0	-48.41	293.29	0.40	-48.01
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931925	0	36	-1.0	-45.46	305.58	2.28	-43.18
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004931926	0	27	-1.0	-46.52	258.91	1.08	-45.44
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931927	0	31	-1.0	-50.99	276.16	2.10	-48.89
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004931928	0	33	-1.0	-51.04	291.47	0.40	-50.64
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004931929	0	30	-1.0	-51.68	273.27	-0.51	-52.19
COC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1CC1	REAL250004931930	0	32	-1.0	-50.79	288.99	1.79	-49.00
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=CC=N1	REAL250004931931	0	30	-1.0	-48.01	278.09	1.31	-46.70
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004931932	0	30	-1.0	-44.61	274.81	1.43	-43.18
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004931933	0	29	-1.0	-49.53	285.14	0.23	-49.30
COC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCCC1	REAL250004931934	0	35	-1.0	-48.97	293.32	0.90	-48.07
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931935	0	33	-1.0	-56.31	303.45	3.25	-53.06
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931936	0	37	-1.0	-49.76	314.97	2.16	-47.60
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004931937	0	30	-1.0	-49.11	286.64	-2.89	-52.00
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004931938	0	32	-1.0	-47.54	278.05	0.15	-47.39
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004931939	0	25	-1.0	-51.22	261.24	0.86	-50.36
CSC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004931940	0	29	-1.0	-47.43	278.11	2.06	-45.37
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931941	0	36	-1.0	-47.56	303.54	2.76	-44.80
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004931942	0	32	-1.0	-56.21	291.59	2.19	-54.02
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931943	0	35	-1.0	-48.76	295.23	0.88	-47.88
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004931944	0	32	-1.0	-49.46	288.07	0.44	-49.02
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004931945	0	34	-1.0	-48.88	290.71	2.48	-46.40
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=CS1	REAL250004931946	0	28	-1.0	-51.68	275.40	2.10	-49.58
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1C	REAL250004931947	0	31	-1.0	-53.87	285.46	1.63	-52.24
CN1C=NC=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004931948	0	25	-1.0	-48.10	249.07	-0.22	-48.32
COCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC1	REAL250004931949	0	35	-1.0	-51.95	300.23	1.52	-50.43
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=CO1	REAL250004931950	0	33	-1.0	-52.18	303.54	-0.83	-53.01
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004931951	0	27	-1.0	-50.19	260.07	-1.48	-51.67
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931952	0	31	-1.0	-53.21	287.92	1.80	-51.41
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)OC=C1	REAL250004931953	0	34	-1.0	-53.37	302.54	2.39	-50.98
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931954	0	34	-1.0	-46.30	304.96	2.28	-44.02
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004931955	0	35	-1.0	-48.45	294.08	2.89	-45.56
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=CS1	REAL250004931956	0	28	-1.0	-51.52	271.89	2.00	-49.52
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004931957	0	33	-1.0	-49.18	301.96	0.04	-49.14
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004931958	0	35	-1.0	-47.73	295.30	3.40	-44.33
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004931959	0	32	-1.0	-46.18	295.80	1.84	-44.34
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931960	0	31	-1.0	-49.64	278.05	2.26	-47.38
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004931961	0	25	-1.0	-48.13	248.21	1.00	-47.13
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004931962	0	36	-1.0	-55.35	321.00	3.15	-52.20
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004931963	0	37	-1.0	-49.77	302.75	2.98	-46.79
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004931964	0	25	-1.0	-46.58	260.97	0.88	-45.70
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931965	0	37	-1.0	-50.81	320.19	3.53	-47.28
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1C	REAL250004931966	0	40	-1.0	-49.88	317.86	3.46	-46.42
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931967	0	33	-1.0	-50.54	292.15	0.68	-49.86
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931968	0	36	-1.0	-47.61	306.81	2.88	-44.73
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931969	0	40	-1.0	-50.04	330.34	4.03	-46.01
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004931970	0	26	-1.0	-47.12	274.19	1.83	-45.29
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004931971	0	24	-1.0	-53.95	248.76	-0.27	-54.22
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931972	0	37	-1.0	-49.89	302.97	3.14	-46.75
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931973	0	30	-1.0	-52.41	285.33	1.63	-50.78
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931974	0	31	-1.0	-49.39	275.93	2.11	-47.28
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004931975	0	33	-1.0	-50.11	293.35	0.78	-49.33
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004931976	0	32	-1.0	-60.75	289.01	0.98	-59.77
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931977	0	37	-1.0	-51.12	302.94	3.22	-47.90
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=C(C#N)N1	REAL250004931978	0	30	-1.0	-47.98	286.80	1.11	-46.87
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004931979	0	32	-1.0	-54.36	289.51	0.96	-53.40
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931980	0	31	-1.0	-48.18	273.95	1.64	-46.54
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004931981	0	33	-1.0	-54.53	288.22	1.85	-52.68
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004931982	0	29	-1.0	-48.17	278.80	2.23	-45.94
CN1C=CC(CCC(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004931983	0	34	-1.0	-52.72	308.98	1.52	-51.20
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=NN1C	REAL250004931984	0	34	-1.0	-51.26	305.03	1.31	-49.95
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004931985	0	32	-1.0	-49.79	288.94	3.07	-46.72
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004931986	0	30	-1.0	-50.43	281.88	-0.65	-51.08
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931987	0	33	-1.0	-54.95	300.41	-2.99	-57.94
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931988	0	34	-1.0	-48.79	294.34	2.33	-46.46
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931989	0	31	-1.0	-49.84	272.51	2.29	-47.55
CC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C(C)(F)F	REAL250004931990	0	30	-1.0	-53.05	272.85	1.48	-51.57
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931991	0	30	-1.0	-44.29	279.54	-0.02	-44.31
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004931992	0	28	-1.0	-51.01	267.11	1.32	-49.69
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004931993	0	33	-1.0	-52.45	302.92	-0.17	-52.62
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004931994	0	32	-1.0	-50.34	287.60	2.66	-47.68
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004931995	0	38	-1.0	-49.36	301.99	3.48	-45.88
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004931996	0	29	-1.0	-56.79	274.10	1.61	-55.18
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004931997	0	28	-1.0	-50.24	274.13	2.08	-48.16
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004931998	0	34	-1.0	-50.60	295.86	1.57	-49.03
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004931999	0	28	-1.0	-59.79	267.63	0.03	-59.76
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004932000	0	31	-1.0	-56.55	290.85	-0.82	-57.37
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004932001	0	25	-1.0	-55.46	260.11	1.36	-54.10
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932002	0	37	-1.0	-48.35	312.21	0.99	-47.36
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932003	0	34	-1.0	-49.51	299.55	3.04	-46.47
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004932004	0	24	-1.0	-49.84	249.92	-0.56	-50.40
COC(C)(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1CC1	REAL250004932005	0	35	-1.0	-51.30	291.69	2.54	-48.76
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C(C)O1	REAL250004932006	0	30	-1.0	-54.94	281.00	-1.65	-56.59
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004932007	0	34	-1.0	-48.42	299.30	3.18	-45.24
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004932008	0	32	-1.0	-53.34	296.07	1.05	-52.29
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)N=N1	REAL250004932009	0	33	-1.0	-52.70	301.03	0.04	-52.66
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004932010	0	37	-1.0	-46.87	301.59	3.21	-43.66
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004932011	0	33	-1.0	-49.43	299.90	-0.80	-50.23
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004932012	0	31	-1.0	-52.44	290.50	-0.76	-53.20
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004932013	0	34	-1.0	-48.27	290.60	2.57	-45.70
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004932014	0	28	-1.0	-54.43	280.55	0.78	-53.65
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004932015	0	32	-1.0	-47.17	286.64	2.33	-44.84
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004932016	0	30	-1.0	-57.19	282.41	-2.03	-59.22
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932017	0	31	-1.0	-47.78	273.95	2.26	-45.52
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)N=N1	REAL250004932018	0	27	-1.0	-54.90	263.13	-1.45	-56.35
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004932019	0	31	-1.0	-48.83	292.00	1.91	-46.92
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932020	0	28	-1.0	-51.67	262.91	1.89	-49.78
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=N1	REAL250004932021	0	33	-1.0	-49.04	300.14	1.90	-47.14
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932022	0	32	-1.0	-47.40	288.65	2.32	-45.08
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932023	0	37	-1.0	-50.76	313.08	0.80	-49.96
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004932024	0	29	-1.0	-47.65	266.33	-0.70	-48.35
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004932025	0	31	-1.0	-47.35	283.19	2.20	-45.15
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=CN1C	REAL250004932026	0	35	-1.0	-59.40	309.62	3.07	-56.33
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004932027	0	34	-1.0	-50.39	288.63	2.52	-47.87
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004932028	0	37	-1.0	-47.07	301.39	3.18	-43.89
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004932029	0	34	-1.0	-52.62	310.10	2.89	-49.73
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004932030	0	35	-1.0	-51.09	305.74	1.30	-49.79
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004932031	0	36	-1.0	-49.72	304.24	1.18	-48.54
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004932032	0	38	-1.0	-48.51	308.29	4.01	-44.50
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004932033	0	38	-1.0	-51.94	314.02	3.62	-48.32
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004932034	0	35	-1.0	-50.63	297.91	3.30	-47.33
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)N=N1	REAL250004932035	0	29	-1.0	-53.62	273.85	0.09	-53.53
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004932036	0	33	-1.0	-53.08	281.89	0.52	-52.56
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932037	0	39	-1.0	-47.24	328.31	3.66	-43.58
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004932038	0	35	-1.0	-49.80	292.35	0.99	-48.81
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004932039	0	34	-1.0	-52.37	293.57	2.00	-50.37
CC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1CCC1	REAL250004932040	0	34	-1.0	-49.43	291.55	2.72	-46.71
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932041	0	33	-1.0	-46.65	291.59	2.87	-43.78
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932042	0	37	-1.0	-51.12	310.44	2.17	-48.95
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004932043	0	40	-1.0	-51.47	326.15	3.49	-47.98
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932044	0	31	-1.0	-60.33	286.08	0.71	-59.62
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932045	0	39	-1.0	-48.93	319.63	3.32	-45.61
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004932046	0	36	-1.0	-46.61	304.17	1.96	-44.65
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)N(C)N=C1	REAL250004932047	0	31	-1.0	-48.31	281.09	1.22	-47.09
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932048	0	37	-1.0	-46.77	309.54	1.14	-45.63
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004932049	0	34	-1.0	-46.79	293.21	2.69	-44.10
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004932050	0	33	-1.0	-55.82	299.43	1.99	-53.83
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)N=C1C	REAL250004932051	0	33	-1.0	-57.78	298.26	1.64	-56.14
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004932052	0	31	-1.0	-46.47	284.75	2.32	-44.15
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCCC1	REAL250004932053	0	38	-1.0	-48.32	313.52	4.34	-43.98
COC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=NN1C	REAL250004932054	0	32	-1.0	-52.95	297.98	-0.51	-53.46
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004932055	0	27	-1.0	-43.55	264.26	1.19	-42.36
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004932056	0	33	-1.0	-50.95	282.91	2.74	-48.21
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=CN1	REAL250004932057	0	35	-1.0	-58.23	311.22	2.23	-56.00
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932058	0	37	-1.0	-50.89	311.40	2.05	-48.84
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004932059	0	35	-1.0	-49.45	293.97	3.25	-46.20
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004932060	0	29	-1.0	-50.84	267.65	2.32	-48.52
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932061	0	31	-1.0	-49.24	283.47	3.17	-46.07
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004932062	0	28	-1.0	-48.46	265.87	1.68	-46.78
CC(CC(=O)[N-]S(=O)(=O)C1=CN=CN1C)N1C=CC=N1	REAL250004932063	0	34	-1.0	-47.88	301.70	1.48	-46.40
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004932064	0	29	-1.0	-50.85	271.62	2.07	-48.78
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932065	0	37	-1.0	-47.62	295.52	3.04	-44.58
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004932066	0	34	-1.0	-49.57	293.23	2.70	-46.87
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004932067	0	28	-1.0	-45.34	274.86	2.04	-43.30
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004932068	0	28	-1.0	-53.34	259.66	1.60	-51.74
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932069	0	34	-1.0	-47.78	290.29	2.19	-45.59
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004932070	0	38	-1.0	-48.70	315.30	3.70	-45.00
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004932071	0	35	-1.0	-49.91	300.27	3.20	-46.71
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004932072	0	31	-1.0	-56.85	289.35	-0.19	-57.04
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004932073	0	31	-1.0	-58.79	286.49	0.99	-57.80
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004932074	0	35	-1.0	-49.96	303.66	3.30	-46.66
COC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004932075	0	29	-1.0	-47.48	264.54	0.06	-47.42
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004932076	0	30	-1.0	-46.09	270.73	1.09	-45.00
COCC1(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004932077	0	35	-1.0	-48.46	307.39	1.19	-47.27
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004932078	0	31	-1.0	-58.11	286.71	0.83	-57.28
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004932079	0	31	-1.0	-44.62	272.50	1.99	-42.63
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)N=N1	REAL250004932080	0	31	-1.0	-52.79	295.05	0.07	-52.72
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004932081	0	40	-1.0	-49.89	334.65	3.98	-45.91
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004932082	0	29	-1.0	-50.48	279.18	0.74	-49.74
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004932083	0	31	-1.0	-48.58	288.60	2.11	-46.47
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004932084	0	28	-1.0	-45.43	258.63	1.63	-43.80
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932085	0	32	-1.0	-51.14	290.78	2.68	-48.46
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004932086	0	37	-1.0	-48.70	307.79	3.20	-45.50
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=CN1	REAL250004932087	0	35	-1.0	-58.48	309.84	2.04	-56.44
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004932088	0	35	-1.0	-49.76	304.47	3.64	-46.12
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004932089	0	36	-1.0	-49.63	298.17	3.34	-46.29
CC(CC(=O)[N-]S(=O)(=O)C1=CN=CN1C)N1C=CN=C1	REAL250004932090	0	34	-1.0	-43.96	301.26	3.02	-40.94
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004932091	0	34	-1.0	-56.88	307.26	1.70	-55.18
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004932092	0	30	-1.0	-51.53	271.48	0.05	-51.48
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004932093	0	38	-1.0	-52.55	315.58	3.96	-48.59
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932094	0	36	-1.0	-49.32	300.91	2.49	-46.83
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004932095	0	36	-1.0	-50.81	305.01	1.03	-49.78
CC(=CC(=O)[N-]S(=O)(=O)C1=CN=CN1C)C(C)(C)C	REAL250004932096	0	37	-1.0	-49.90	308.77	3.00	-46.90
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)N=N1	REAL250004932097	0	31	-1.0	-56.57	294.35	0.15	-56.42
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004932098	0	32	-1.0	-50.08	280.49	2.61	-47.47
CC(=CC(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1=CC=CO1	REAL250004932099	0	32	-1.0	-49.08	293.19	2.46	-46.62
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004932100	0	35	-1.0	-48.93	292.95	3.19	-45.74
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004932101	0	31	-1.0	-52.64	290.30	3.28	-49.36
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004932102	0	31	-1.0	-48.44	289.91	2.52	-45.92
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)OC=C1	REAL250004932103	0	31	-1.0	-51.31	285.98	1.82	-49.49
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004932104	0	32	-1.0	-55.88	291.57	1.77	-54.11
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932105	0	36	-1.0	-46.88	311.48	2.84	-44.04
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C(N)=N1	REAL250004932106	0	31	-1.0	-46.14	285.84	-0.54	-46.68
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932107	0	34	-1.0	-48.00	302.73	2.48	-45.52
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004932108	0	34	-1.0	-49.88	287.14	2.34	-47.54
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932109	0	35	-1.0	-52.50	295.15	2.30	-50.20
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004932110	0	31	-1.0	-54.74	292.95	0.09	-54.65
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004932111	0	31	-1.0	-46.34	286.37	2.25	-44.09
CN1C=NC=C1S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004932112	0	28	-1.0	-55.23	272.34	0.69	-54.54
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932113	0	31	-1.0	-49.52	280.92	2.19	-47.33
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004932114	0	38	-1.0	-48.90	314.72	3.48	-45.42
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004932115	0	27	-1.0	-58.36	261.72	0.67	-57.69
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932116	0	28	-1.0	-51.60	262.93	1.07	-50.53
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932117	0	32	-1.0	-48.42	288.20	-0.42	-48.84
CC(CC(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1=CC=CO1	REAL250004932118	0	34	-1.0	-46.74	302.52	2.57	-44.17
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932119	0	37	-1.0	-51.04	317.53	2.50	-48.54
COC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004932120	0	32	-1.0	-50.72	283.88	0.33	-50.39
CCOC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1CC1	REAL250004932121	0	35	-1.0	-52.64	308.49	2.60	-50.04
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004932122	0	29	-1.0	-50.15	283.89	2.66	-47.49
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004932123	0	32	-1.0	-52.39	296.37	1.67	-50.72
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004932124	0	27	-1.0	-53.47	268.17	0.22	-53.25
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004932125	0	27	-1.0	-47.92	257.08	-3.33	-51.25
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004932126	0	38	-1.0	-48.99	317.28	3.93	-45.06
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932127	0	34	-1.0	-46.54	303.57	2.24	-44.30
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932128	0	31	-1.0	-48.11	284.56	2.61	-45.50
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932128	1	32	0.0	-45.95	287.99	3.12	-42.83
CCOC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC1	REAL250004932129	0	35	-1.0	-49.17	300.93	1.13	-48.04
COC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1CCC1	REAL250004932130	0	35	-1.0	-50.75	303.73	2.38	-48.37
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004932131	0	30	-1.0	-48.78	269.86	0.26	-48.52
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004932132	0	32	-1.0	-48.60	278.11	2.71	-45.89
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004932133	0	38	-1.0	-48.22	317.24	3.93	-44.29
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004932134	0	32	-1.0	-48.42	282.78	2.76	-45.66
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2=CN=CN2C)N=N1	REAL250004932135	0	33	-1.0	-53.68	301.88	0.35	-53.33
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932136	0	31	-1.0	-51.00	285.68	0.98	-50.02
CCOC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C(C)C	REAL250004932137	0	37	-1.0	-50.52	313.02	2.82	-47.70
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932138	0	34	-1.0	-46.28	290.49	-0.29	-46.57
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932139	0	27	-1.0	-47.11	260.26	0.33	-46.78
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932140	0	30	-1.0	-47.35	281.74	1.07	-46.28
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004932141	0	32	-1.0	-49.30	297.16	2.65	-46.65
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932142	0	34	-1.0	-46.00	297.63	-0.81	-46.81
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004932143	0	28	-1.0	-50.70	264.53	1.26	-49.44
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004932144	0	30	-1.0	-46.45	275.06	-0.65	-47.10
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932145	0	33	-1.0	-48.07	301.61	1.65	-46.42
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)S1	REAL250004932146	0	31	-1.0	-52.46	293.69	2.77	-49.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004932147	0	35	-1.0	-51.12	293.27	3.20	-47.92
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004932148	0	31	-1.0	-45.49	278.64	2.08	-43.41
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004932149	0	36	-1.0	-49.25	301.90	1.12	-48.13
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932150	0	34	-1.0	-51.67	293.06	1.50	-50.17
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004932151	0	35	-1.0	-48.62	303.05	3.56	-45.06
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004932152	0	32	-1.0	-46.90	281.93	0.22	-46.68
CC1C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1C1CC1	REAL250004932153	0	35	-1.0	-51.24	306.92	3.59	-47.65
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004932154	0	35	-1.0	-50.40	297.32	3.14	-47.26
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004932155	0	38	-1.0	-52.30	305.39	3.31	-48.99
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932156	0	34	-1.0	-45.53	296.46	1.78	-43.75
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004932157	0	26	-1.0	-55.04	254.65	-0.61	-55.65
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932158	0	31	-1.0	-61.12	284.67	1.16	-59.96
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C(C)O1	REAL250004932159	0	35	-1.0	-46.70	295.96	0.81	-45.89
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004932160	0	36	-1.0	-50.16	288.12	3.23	-46.93
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C(C)=N1	REAL250004932161	0	34	-1.0	-51.42	305.38	1.63	-49.79
COCC=CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932162	0	29	-1.0	-50.40	271.69	-0.31	-50.71
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004932163	0	30	-1.0	-53.87	282.32	1.29	-52.58
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932164	0	30	-1.0	-43.51	278.96	1.32	-42.19
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004932165	0	26	-1.0	-44.49	265.93	0.85	-43.64
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932166	0	27	-1.0	-55.62	259.49	0.18	-55.44
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932167	0	35	-1.0	-51.16	304.31	3.55	-47.61
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1C	REAL250004932168	0	34	-1.0	-53.07	305.52	1.41	-51.66
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004932169	0	36	-1.0	-53.87	300.40	2.15	-51.72
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004932170	0	26	-1.0	-51.68	254.99	-1.94	-53.62
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004932171	0	31	-1.0	-51.87	294.14	-0.26	-52.13
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004932172	0	30	-1.0	-51.59	282.11	-1.35	-52.94
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932173	0	40	-1.0	-52.44	322.46	3.52	-48.92
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004932174	0	30	-1.0	-52.49	284.56	1.50	-50.99
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004932175	0	28	-1.0	-53.13	268.09	0.97	-52.16
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004932176	0	32	-1.0	-63.23	285.12	-0.37	-63.60
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004932177	0	31	-1.0	-49.15	279.28	-2.12	-51.27
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)NC=N1	REAL250004932178	0	28	-1.0	-50.77	262.95	0.33	-50.44
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004932179	0	30	-1.0	-57.44	282.44	0.88	-56.56
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932180	0	36	-1.0	-47.39	300.78	3.37	-44.02
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004932181	0	33	-1.0	-52.82	301.59	3.73	-49.09
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004932182	0	35	-1.0	-47.89	291.87	3.13	-44.76
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1C	REAL250004932183	0	35	-1.0	-58.52	310.13	3.26	-55.26
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004932184	0	31	-1.0	-49.64	280.42	2.07	-47.57
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004932185	0	32	-1.0	-48.85	285.83	-1.44	-50.29
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004932186	0	29	-1.0	-50.08	283.73	2.54	-47.54
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004932187	0	35	-1.0	-48.16	309.26	3.85	-44.31
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932188	0	34	-1.0	-45.78	286.60	2.33	-43.45
CN1C=NC=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004932189	0	29	-1.0	-50.25	268.63	1.22	-49.03
CC1COC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004932190	0	32	-1.0	-51.54	280.34	1.31	-50.23
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004932191	0	36	-1.0	-48.02	309.66	1.90	-46.12
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004932192	0	35	-1.0	-48.19	299.29	3.04	-45.15
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004932193	0	38	-1.0	-48.32	305.35	3.42	-44.90
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004932194	0	32	-1.0	-49.37	294.09	2.17	-47.20
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932195	0	30	-1.0	-45.73	281.54	1.20	-44.53
CC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1CCCO1	REAL250004932196	0	35	-1.0	-50.97	294.49	1.85	-49.12
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004932197	0	35	-1.0	-51.12	296.33	3.22	-47.90
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004932198	0	32	-1.0	-50.46	279.37	3.06	-47.40
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932199	0	31	-1.0	-54.96	289.28	1.53	-53.43
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932200	0	36	-1.0	-49.40	307.14	1.61	-47.79
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932201	0	35	-1.0	-49.13	295.92	3.04	-46.09
C#CCSCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932202	0	27	-1.0	-49.66	275.06	1.89	-47.77
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004932203	0	26	-1.0	-59.50	255.24	-0.33	-59.83
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004932204	0	31	-1.0	-49.36	273.52	1.59	-47.77
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932205	0	32	-1.0	-57.84	297.70	-1.50	-59.34
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932206	0	35	-1.0	-47.86	306.70	1.46	-46.40
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004932207	0	32	-1.0	-50.16	295.46	1.05	-49.11
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004932208	0	27	-1.0	-47.16	258.68	0.48	-46.68
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004932209	0	29	-1.0	-46.91	275.63	0.22	-46.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004932210	0	32	-1.0	-51.09	279.66	2.65	-48.44
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004932211	0	32	-1.0	-58.74	298.17	3.02	-55.72
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004932212	0	35	-1.0	-48.05	295.77	3.27	-44.78
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004932213	0	38	-1.0	-49.00	304.19	3.72	-45.28
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004932214	0	32	-1.0	-48.85	280.21	2.34	-46.51
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004932215	0	37	-1.0	-51.03	319.59	3.61	-47.42
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)=NO1	REAL250004932216	0	30	-1.0	-56.21	280.86	1.24	-54.97
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004932217	0	30	-1.0	-50.02	281.63	1.24	-48.78
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932218	0	34	-1.0	-46.67	296.29	2.64	-44.03
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2=CN=CN2C)=NO1	REAL250004932219	0	33	-1.0	-50.97	303.01	1.97	-49.00
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932220	0	35	-1.0	-46.18	300.91	1.00	-45.18
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=NC=N1	REAL250004932221	0	30	-1.0	-50.06	286.93	-1.27	-51.33
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004932222	0	30	-1.0	-53.32	286.77	-3.02	-56.34
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004932223	0	33	-1.0	-44.49	287.93	2.10	-42.39
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004932224	0	32	-1.0	-49.70	289.10	0.40	-49.30
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004932225	0	25	-1.0	-47.65	252.63	0.40	-47.25
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004932226	0	34	-1.0	-49.89	290.43	2.90	-46.99
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004932227	0	40	-1.0	-52.33	318.52	3.18	-49.15
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C(C)=C1	REAL250004932228	0	33	-1.0	-54.47	294.65	1.90	-52.57
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004932229	0	32	-1.0	-48.48	278.68	2.40	-46.08
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)COC1	REAL250004932230	0	35	-1.0	-50.23	296.28	0.48	-49.75
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=C1C	REAL250004932231	0	33	-1.0	-57.39	298.35	1.68	-55.71
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=N1	REAL250004932232	0	32	-1.0	-50.78	301.10	1.53	-49.25
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004932233	0	40	-1.0	-49.52	319.55	3.51	-46.01
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)N=N1	REAL250004932234	0	30	-1.0	-59.58	279.73	-0.37	-59.95
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004932235	0	33	-1.0	-47.35	303.03	2.02	-45.33
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004932236	0	40	-1.0	-49.58	327.74	3.67	-45.91
C[C@@H](C(=O)[N-]S(=O)(=O)C1=CN=CN1C)N1C=NN=N1	REAL250004932237	0	29	-1.0	-39.76	269.98	-0.27	-40.03
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932238	0	31	-1.0	-49.19	284.36	-1.64	-50.83
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)N=C1F	REAL250004932239	0	30	-1.0	-53.28	283.94	1.16	-52.12
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004932240	0	33	-1.0	-49.07	285.72	0.93	-48.14
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004932241	0	37	-1.0	-47.77	317.88	3.52	-44.25
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004932242	0	38	-1.0	-50.82	316.04	3.95	-46.87
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932243	0	35	-1.0	-55.28	301.48	1.07	-54.21
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004932244	0	35	-1.0	-47.00	280.94	3.53	-43.47
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004932245	0	38	-1.0	-49.64	301.18	3.55	-46.09
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004932246	0	38	-1.0	-47.27	309.65	3.77	-43.50
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004932247	0	33	-1.0	-50.86	285.25	0.98	-49.88
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004932248	0	38	-1.0	-52.37	314.02	3.62	-48.75
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004932249	0	31	-1.0	-50.26	288.51	1.82	-48.44
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004932250	0	32	-1.0	-54.12	299.60	2.69	-51.43
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004932251	0	34	-1.0	-48.47	294.13	2.76	-45.71
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004932252	0	28	-1.0	-47.19	257.05	1.46	-45.73
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004932253	0	36	-1.0	-51.61	300.10	3.66	-47.95
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932254	0	38	-1.0	-49.47	311.74	3.64	-45.83
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004932255	0	31	-1.0	-71.79	288.69	1.88	-69.91
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004932256	0	32	-1.0	-50.59	293.63	3.58	-47.01
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004932257	0	38	-1.0	-49.13	304.27	3.70	-45.43
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932258	0	30	-1.0	-49.01	281.51	1.04	-47.97
COC1(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004932259	0	32	-1.0	-49.28	283.81	0.37	-48.91
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004932260	0	38	-1.0	-49.22	313.73	3.87	-45.35
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004932261	0	27	-1.0	-47.60	271.52	0.50	-47.10
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004932262	0	28	-1.0	-49.64	263.24	1.63	-48.01
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004932263	0	36	-1.0	-52.86	312.27	1.83	-51.03
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004932264	0	30	-1.0	-43.53	270.18	1.32	-42.21
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004932265	0	31	-1.0	-49.02	296.55	2.83	-46.19
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004932266	0	30	-1.0	-50.79	269.77	1.35	-49.44
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004932267	0	31	-1.0	-47.91	280.69	2.14	-45.77
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004932268	0	28	-1.0	-49.32	281.26	0.94	-48.38
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932269	0	34	-1.0	-47.54	302.17	2.81	-44.73
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004932270	0	26	-1.0	-45.14	256.20	1.27	-43.87
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932271	0	34	-1.0	-49.08	301.76	0.31	-48.77
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004932272	0	29	-1.0	-49.37	275.35	1.22	-48.15
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004932273	0	26	-1.0	-55.84	251.19	1.17	-54.67
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932274	0	31	-1.0	-47.25	280.67	2.03	-45.22
CCC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C(C)C	REAL250004932275	0	36	-1.0	-47.00	295.44	3.17	-43.83
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004932276	0	30	-1.0	-52.52	282.60	-0.27	-52.79
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004932277	0	29	-1.0	-51.21	286.16	0.94	-50.27
CC(=CC(=O)[N-]S(=O)(=O)C1=CN=CN1C)C(C)C	REAL250004932278	0	34	-1.0	-49.46	292.74	2.60	-46.86
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004932279	0	30	-1.0	-46.34	280.08	1.27	-45.07
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004932280	0	33	-1.0	-54.24	280.69	2.10	-52.14
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=C(C)O1	REAL250004932281	0	34	-1.0	-53.18	307.91	2.69	-50.49
CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C(C)O1	REAL250004932282	0	34	-1.0	-52.31	307.91	2.69	-49.62
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932283	0	32	-1.0	-45.23	284.58	0.17	-45.06
CC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)=C1CC1	REAL250004932284	0	29	-1.0	-52.48	271.03	2.31	-50.17
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)OC=N1	REAL250004932285	0	30	-1.0	-50.81	280.36	-1.68	-52.49
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)N=CS1	REAL250004932286	0	27	-1.0	-55.42	266.53	-0.02	-55.44
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004932287	0	37	-1.0	-50.21	304.60	2.86	-47.35
CSC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C(C)C	REAL250004932288	0	34	-1.0	-49.77	299.88	2.42	-47.35
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004932289	0	28	-1.0	-45.78	257.03	1.46	-44.32
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=CC(C)=N1	REAL250004932290	0	33	-1.0	-49.78	300.71	1.90	-47.88
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004932291	0	34	-1.0	-49.90	284.42	2.35	-47.55
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932292	0	32	-1.0	-56.70	288.45	1.72	-54.98
C#CC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCCC1	REAL250004932293	0	33	-1.0	-50.12	291.87	2.89	-47.23
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004932294	0	32	-1.0	-44.46	290.10	2.27	-42.19
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004932295	0	31	-1.0	-45.32	286.33	0.67	-44.65
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004932296	0	38	-1.0	-51.09	307.37	3.37	-47.72
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004932297	0	36	-1.0	-50.44	294.59	1.07	-49.37
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932298	0	37	-1.0	-48.81	312.95	1.66	-47.15
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004932299	0	31	-1.0	-48.98	283.96	0.58	-48.40
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCO1	REAL250004932300	0	30	-1.0	-49.60	269.41	0.72	-48.88
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004932301	0	34	-1.0	-58.37	307.99	1.75	-56.62
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932302	0	30	-1.0	-44.06	280.79	1.65	-42.41
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932303	0	32	-1.0	-53.21	287.32	3.28	-49.93
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004932304	0	28	-1.0	-48.72	262.43	-3.13	-51.85
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932305	0	32	-1.0	-48.50	286.55	-1.42	-49.92
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004932306	0	33	-1.0	-48.73	303.78	2.93	-45.80
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004932307	0	36	-1.0	-48.33	306.22	1.22	-47.11
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004932308	0	40	-1.0	-49.03	323.85	3.62	-45.41
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004932309	0	26	-1.0	-49.85	255.02	-0.77	-50.62
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004932310	0	38	-1.0	-49.70	312.20	3.67	-46.03
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932311	0	34	-1.0	-47.64	298.43	2.81	-44.83
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932312	0	31	-1.0	-56.12	286.40	1.14	-54.98
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932313	0	33	-1.0	-49.62	303.27	1.79	-47.83
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004932314	0	33	-1.0	-53.21	288.39	1.60	-51.61
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932315	0	39	-1.0	-47.88	316.80	3.35	-44.53
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004932316	0	29	-1.0	-49.46	280.66	2.46	-47.00
COCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)OC=C1	REAL250004932317	0	32	-1.0	-52.07	298.44	0.09	-51.98
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004932318	0	31	-1.0	-49.52	286.92	-0.10	-49.62
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004932319	0	29	-1.0	-50.58	270.25	2.26	-48.32
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004932320	0	30	-1.0	-50.00	276.09	-2.56	-52.56
CC1=CNC(CCC(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004932321	0	34	-1.0	-51.33	307.41	1.12	-50.21
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004932322	0	28	-1.0	-51.81	274.10	-0.03	-51.84
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004932323	0	31	-1.0	-47.48	281.81	2.12	-45.36
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004932324	0	31	-1.0	-46.53	283.57	2.45	-44.08
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004932325	0	27	-1.0	-46.78	256.12	-3.32	-50.10
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004932326	0	27	-1.0	-46.82	256.08	-3.30	-50.12
CCC(CC(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1CC1	REAL250004932327	0	37	-1.0	-48.98	313.23	3.56	-45.42
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932328	0	32	-1.0	-51.65	286.02	2.96	-48.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004932329	0	33	-1.0	-47.75	296.15	-1.99	-49.74
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004932330	0	32	-1.0	-45.65	289.58	0.90	-44.75
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932331	0	32	-1.0	-50.17	296.63	-0.88	-51.05
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004932332	0	30	-1.0	-50.91	286.99	1.85	-49.06
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004932333	0	30	-1.0	-46.46	281.70	-1.74	-48.20
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004932334	0	36	-1.0	-51.91	306.29	1.41	-50.50
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004932335	0	31	-1.0	-46.29	273.51	1.95	-44.34
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004932336	0	37	-1.0	-49.87	306.35	3.11	-46.76
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C(C)=CO1	REAL250004932337	0	34	-1.0	-54.06	309.08	2.57	-51.49
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004932338	0	38	-1.0	-51.69	307.12	3.56	-48.13
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932339	0	31	-1.0	-49.82	287.83	1.93	-47.89
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004932340	0	33	-1.0	-52.91	291.14	-0.03	-52.94
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004932341	0	37	-1.0	-48.82	307.83	3.10	-45.72
CC(CC(=O)[N-]S(=O)(=O)C1=CN=CN1C)C(F)F	REAL250004932342	0	30	-1.0	-46.82	274.38	1.64	-45.18
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C(C)C=N1	REAL250004932343	0	33	-1.0	-48.97	296.74	1.87	-47.10
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=NC(C)=N1	REAL250004932344	0	32	-1.0	-50.59	295.68	0.94	-49.65
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=NS1	REAL250004932345	0	27	-1.0	-46.36	266.91	0.79	-45.57
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004932346	0	30	-1.0	-51.01	285.86	0.22	-50.79
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932347	0	31	-1.0	-49.87	292.18	0.70	-49.17
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004932348	0	29	-1.0	-65.84	285.87	0.73	-65.11
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004932349	0	36	-1.0	-49.17	304.88	1.40	-47.77
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004932350	0	30	-1.0	-62.69	283.92	1.50	-61.19
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004932351	0	29	-1.0	-49.27	283.91	1.13	-48.14
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932352	0	33	-1.0	-46.18	289.66	2.10	-44.08
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932353	0	28	-1.0	-45.57	276.08	1.90	-43.67
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932354	0	37	-1.0	-48.18	307.83	3.35	-44.83
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004932355	0	37	-1.0	-47.33	314.92	3.72	-43.61
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004932356	0	37	0.0	-44.27	301.03	2.51	-41.76
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004932356	1	37	0.0	-54.09	304.82	2.41	-51.68
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932357	0	34	-1.0	-44.56	302.40	3.15	-41.41
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932358	0	37	-1.0	-46.07	307.10	3.03	-43.04
CCC(CC(=O)[N-]S(=O)(=O)C1=CN=CN1C)OC	REAL250004932359	0	34	-1.0	-50.31	292.93	1.61	-48.70
CCC(CC(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1CCC1	REAL250004932360	0	40	-1.0	-47.81	323.59	3.96	-43.85
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004932361	0	38	-1.0	-44.73	285.77	3.51	-41.22
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004932362	0	33	-1.0	-43.47	291.58	1.44	-42.03
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932363	0	34	-1.0	-51.05	298.54	2.76	-48.29
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)OC=N1	REAL250004932364	0	33	-1.0	-51.23	301.86	-0.90	-52.13
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004932365	0	33	-1.0	-55.40	294.81	1.86	-53.54
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004932366	0	33	-1.0	-47.42	289.90	0.50	-46.92
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004932367	0	36	-1.0	-52.80	295.90	1.21	-51.59
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004932368	0	30	-1.0	-52.01	267.85	0.03	-51.98
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004932369	0	32	-1.0	-48.31	278.69	2.47	-45.84
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004932370	0	30	-1.0	-48.11	274.32	1.24	-46.87
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCCC1	REAL250004932371	0	36	-1.0	-52.43	307.42	3.83	-48.60
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004932372	0	31	-1.0	-43.31	285.11	3.35	-39.96
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932373	0	31	-1.0	-52.12	292.34	2.65	-49.47
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004932374	0	37	-1.0	-49.62	311.76	3.31	-46.31
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=NNC1=O	REAL250004932375	0	30	-1.0	-45.92	284.28	-1.58	-47.50
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004932376	0	29	-1.0	-46.79	273.33	1.08	-45.71
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004932377	0	31	-1.0	-41.88	282.21	1.43	-40.45
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004932378	0	32	-1.0	-50.59	293.63	3.58	-47.01
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004932379	0	33	-1.0	-51.26	289.61	0.56	-50.70
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004932380	0	36	-1.0	-51.37	307.55	2.11	-49.26
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004932381	0	31	-1.0	-45.89	277.91	2.06	-43.83
CCSCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932382	0	28	-1.0	-48.55	269.28	1.37	-47.18
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004932383	0	30	-1.0	-66.12	281.93	1.21	-64.91
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932384	0	40	-1.0	-49.33	329.14	3.64	-45.69
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004932385	0	32	-1.0	-51.64	281.08	1.48	-50.16
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C2	REAL250004932386	0	36	-1.0	-46.89	305.69	1.51	-45.38
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004932387	0	34	-1.0	-47.27	290.73	0.95	-46.32
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004932388	0	30	-1.0	-53.35	289.63	3.62	-49.73
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004932389	0	36	-1.0	-47.75	294.98	1.02	-46.73
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004932390	0	33	-1.0	-52.77	284.02	0.59	-52.18
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004932391	0	36	-1.0	-47.77	305.39	1.13	-46.64
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004932392	0	32	-1.0	-48.48	289.14	2.83	-45.65
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004932393	0	32	-1.0	-46.40	289.55	2.29	-44.11
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004932395	0	35	-1.0	-48.45	296.61	3.23	-45.22
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004932396	0	35	-1.0	-48.12	298.29	3.14	-44.98
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=CN=CN1C)C(C)C	REAL250004932397	0	39	-1.0	-48.78	312.89	3.06	-45.72
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)SC=C1	REAL250004932398	0	31	-1.0	-48.17	293.08	2.76	-45.41
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004932399	0	32	-1.0	-48.87	277.47	2.79	-46.08
CCC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)N1C=NC=N1	REAL250004932400	0	33	-1.0	-42.23	292.13	3.26	-38.97
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCOC1	REAL250004932401	0	34	-1.0	-48.69	300.48	1.56	-47.13
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004932402	0	33	-1.0	-51.22	293.86	0.95	-50.27
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932403	0	32	-1.0	-49.98	294.60	2.85	-47.13
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004932404	0	32	-1.0	-49.23	280.71	2.59	-46.64
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004932405	0	33	-1.0	-48.54	295.84	2.51	-46.03
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1C	REAL250004932406	0	33	-1.0	-55.64	301.54	-0.05	-55.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004932407	0	28	-1.0	-48.80	262.58	-0.27	-49.07
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932408	0	29	-1.0	-50.72	275.56	-0.53	-51.25
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004932409	0	30	-1.0	-50.17	279.08	-0.63	-50.80
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004932410	0	29	-1.0	-53.47	271.72	2.05	-51.42
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004932411	0	26	-1.0	-52.36	261.67	-0.26	-52.62
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)N=N1	REAL250004932412	0	29	-1.0	-49.74	276.00	-0.89	-50.63
CCN1N=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=C1C	REAL250004932413	0	34	-1.0	-60.69	308.77	1.38	-59.31
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004932414	0	35	-1.0	-49.18	298.23	3.45	-45.73
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932415	0	35	-1.0	-52.04	307.84	4.05	-47.99
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004932416	0	30	-1.0	-50.54	269.36	0.28	-50.26
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004932417	0	38	-1.0	-49.49	321.45	3.98	-45.51
CN1C=C(OCC(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=N1	REAL250004932418	0	32	-1.0	-51.55	297.41	0.76	-50.79
C=CC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC1	REAL250004932419	0	32	-1.0	-50.11	278.73	2.67	-47.44
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004932420	0	33	-1.0	-47.56	283.77	0.49	-47.07
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932421	0	40	-1.0	-51.16	323.49	3.65	-47.51
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CN=CN3C)C[C@H]12	REAL250004932422	0	32	-1.0	-50.63	282.31	2.67	-47.96
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004932423	0	31	-1.0	-48.86	289.74	1.80	-47.06
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004932424	0	26	-1.0	-47.92	252.31	0.53	-47.39
CC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1CCOC1	REAL250004932425	0	35	-1.0	-49.96	298.51	0.57	-49.39
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004932426	0	32	-1.0	-49.04	276.91	2.63	-46.41
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004932427	0	30	-1.0	-56.86	281.10	1.15	-55.71
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932428	0	35	-1.0	-54.47	296.65	1.42	-53.05
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=NN1C	REAL250004932429	0	31	-1.0	-60.52	286.96	0.51	-60.01
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C2	REAL250004932430	0	36	-1.0	-49.33	313.81	3.74	-45.59
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004932431	0	38	-1.0	-50.51	309.59	3.55	-46.96
CCCOCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932432	0	37	-1.0	-48.76	323.27	1.65	-47.11
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN=CN3C)C[C@@H]12	REAL250004932433	0	33	-1.0	-55.82	298.59	0.93	-54.89
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004932434	0	32	-1.0	-55.88	293.88	2.42	-53.46
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004932435	0	35	-1.0	-48.41	290.93	1.84	-46.57
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004932436	0	32	-1.0	-45.23	283.92	2.11	-43.12
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004932437	0	35	-1.0	-49.27	304.96	3.52	-45.75
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004932438	0	34	-1.0	-50.01	305.90	1.17	-48.84
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932439	0	39	-1.0	-48.45	320.30	3.26	-45.19
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004932440	0	38	-1.0	-51.79	324.57	3.81	-47.98
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004932441	0	38	-1.0	-51.02	311.39	3.58	-47.44
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004932442	0	25	-1.0	-47.19	245.70	1.07	-46.12
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004932443	0	25	-1.0	-48.50	246.70	1.06	-47.44
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004932444	0	36	-1.0	-49.53	306.31	1.28	-48.25
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN=CN3C)C[C@@H]12	REAL250004932445	0	32	-1.0	-51.17	283.67	2.71	-48.46
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004932446	0	28	-1.0	-53.34	262.06	1.43	-51.91
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004932447	0	31	-1.0	-47.78	275.52	2.12	-45.66
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004932448	0	32	-1.0	-46.32	283.82	0.06	-46.26
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004932449	0	36	-1.0	-52.11	306.45	2.44	-49.67
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004932450	0	30	-1.0	-47.15	268.06	-0.12	-47.27
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004932451	0	30	-1.0	-53.61	284.42	-1.33	-54.94
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)[C@H]1C	REAL250004932452	0	31	-1.0	-51.11	276.09	2.16	-48.95
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004932453	0	31	-1.0	-48.02	287.69	2.43	-45.59
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932454	0	32	-1.0	-48.17	274.29	0.07	-48.10
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004932455	0	36	-1.0	-48.29	300.16	2.21	-46.08
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004932456	0	33	-1.0	-46.30	301.35	0.45	-45.85
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004932457	0	36	-1.0	-54.25	308.87	2.67	-51.58
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004932458	0	40	-1.0	-48.11	316.86	3.69	-44.42
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004932459	0	32	-1.0	-53.91	289.00	3.86	-50.05
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004932460	0	28	-1.0	-55.63	259.81	1.70	-53.93
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004932461	0	28	-1.0	-42.33	272.52	0.63	-41.70
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004932462	0	36	-1.0	-48.23	302.25	1.20	-47.03
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004932463	0	34	-1.0	-49.21	300.77	2.11	-47.10
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004932464	0	33	-1.0	-50.74	289.98	1.82	-48.92
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004932465	0	38	-1.0	-49.97	318.70	4.03	-45.94
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004932466	0	35	-1.0	-49.92	294.98	2.88	-47.04
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004932467	0	35	-1.0	-50.99	296.30	3.37	-47.62
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004932468	0	33	-1.0	-47.74	290.26	2.13	-45.61
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=NO1	REAL250004932469	0	33	-1.0	-54.90	301.27	1.74	-53.16
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004932470	0	27	-1.0	-52.24	258.66	1.95	-50.29
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932471	0	35	-1.0	-45.47	301.81	-1.02	-46.49
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=CS1	REAL250004932472	0	31	-1.0	-51.92	293.33	2.77	-49.15
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004932473	0	37	0.0	-57.59	309.88	2.50	-55.09
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004932474	0	33	-1.0	-48.94	288.91	1.88	-47.06
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004932475	0	33	-1.0	-44.58	291.01	2.48	-42.10
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932476	0	27	-1.0	-51.63	265.11	0.92	-50.71
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004932477	0	27	-1.0	-52.01	259.58	1.94	-50.07
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004932478	0	26	-1.0	-47.48	249.21	-3.60	-51.08
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004932479	0	33	-1.0	-48.95	290.88	-0.93	-49.88
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004932480	0	25	-1.0	-46.50	262.18	0.95	-45.55
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004932481	0	33	-1.0	-50.59	281.26	3.03	-47.56
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004932482	0	32	-1.0	-49.53	285.68	2.80	-46.73
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=CN1C	REAL250004932483	0	32	-1.0	-58.74	290.74	2.42	-56.32
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004932484	0	27	-1.0	-50.55	262.90	-2.28	-52.83
CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL250004932485	0	18	-1.0	-39.71	229.66	0.15	-39.56
CCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=C(Cl)S1	REAL250004932486	0	21	-1.0	-39.75	249.97	0.97	-38.78
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC=C(Cl)O1	REAL250004932487	0	21	-1.0	-50.53	248.32	-1.36	-51.89
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=CSC=N2)C=N1	REAL250004932488	0	28	-1.0	-57.89	284.84	-0.92	-58.81
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCOCC1	REAL250004932489	0	28	-1.0	-51.93	264.74	-2.16	-54.09
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004932490	0	28	-1.0	-55.57	285.70	0.24	-55.33
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004932491	0	25	-1.0	-53.40	269.69	0.52	-52.88
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932492	0	33	-1.0	-51.90	291.06	1.01	-50.89
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)C=C1	REAL250004932493	0	30	-1.0	-52.76	292.62	1.41	-51.35
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=N1	REAL250004932494	0	27	-1.0	-50.14	275.94	-3.15	-53.29
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC2CCC1C2	REAL250004932495	0	31	-1.0	-54.14	277.05	0.59	-53.55
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC=C(F)C=C1	REAL250004932496	0	24	-1.0	-50.09	255.24	0.21	-49.88
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC=CN=C1	REAL250004932497	0	23	-1.0	-52.85	243.81	-1.65	-54.50
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932498	0	24	-1.0	-50.91	261.44	-0.15	-51.06
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC=CO1	REAL250004932499	0	21	-1.0	-55.52	231.27	-1.96	-57.48
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)SC=C1	REAL250004932500	0	24	-1.0	-54.03	256.94	-0.25	-54.28
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)S1	REAL250004932501	0	24	-1.0	-54.98	261.86	-0.15	-55.13
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932502	0	25	-1.0	-55.10	263.78	-0.58	-55.68
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=C1	REAL250004932503	0	28	-1.0	-54.42	278.25	-0.55	-54.97
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC=CC=C1F	REAL250004932504	0	24	-1.0	-59.89	253.40	0.21	-59.68
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC=CC=C1	REAL250004932505	0	24	-1.0	-55.85	249.16	0.10	-55.75
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932506	0	30	-1.0	-51.43	292.92	1.50	-49.93
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCCCC1	REAL250004932507	0	30	-1.0	-52.55	273.37	0.29	-52.26
CCCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932508	0	29	-1.0	-50.50	276.01	0.04	-50.46
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CSC=C1	REAL250004932509	0	21	-1.0	-54.73	240.33	-1.05	-55.78
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=CO1	REAL250004932510	0	24	-1.0	-54.69	251.19	-1.14	-55.83
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932511	0	28	-1.0	-52.88	266.58	0.28	-52.60
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=COC=C1	REAL250004932512	0	21	-1.0	-55.51	231.58	-1.98	-57.49
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004932513	0	28	-1.0	-57.81	278.32	-0.55	-58.36
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=C1	REAL250004932514	0	25	-1.0	-49.54	269.64	0.54	-49.00
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCCC1	REAL250004932515	0	27	-1.0	-52.36	255.57	-0.37	-52.73
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932516	0	27	-1.0	-55.16	264.90	0.81	-54.35
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004932517	0	30	-1.0	-55.80	286.28	1.47	-54.33
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004932518	0	30	-1.0	-57.19	291.97	1.43	-55.76
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932519	0	33	-1.0	-51.35	296.91	1.12	-50.23
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC=CC(F)=C1	REAL250004932520	0	24	-1.0	-53.62	255.26	0.20	-53.42
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC=CS1	REAL250004932521	0	21	-1.0	-54.10	240.03	-0.93	-55.03
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932522	0	29	-1.0	-49.74	264.39	-0.37	-50.11
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=NN1C	REAL250004932523	0	27	-1.0	-55.24	268.77	-1.71	-56.95
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=N1	REAL250004932524	0	26	-1.0	-59.90	266.29	-1.15	-61.05
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=C1	REAL250004932525	0	30	-1.0	-55.75	291.72	1.58	-54.17
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C(C)=C1	REAL250004932526	0	30	-1.0	-55.35	286.27	1.48	-53.87
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004932527	0	27	-1.0	-56.65	270.25	0.80	-55.85
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=C1C	REAL250004932528	0	30	-1.0	-57.25	287.53	1.31	-55.94
CCOCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932529	0	24	-1.0	-53.05	246.09	-1.95	-55.00
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932530	0	29	-1.0	-50.78	272.08	-0.23	-51.01
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=N1	REAL250004932531	0	24	-1.0	-54.55	253.57	-2.22	-56.77
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC=CCC1	REAL250004932532	0	28	-1.0	-51.92	265.25	0.18	-51.74
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C(C)O1	REAL250004932533	0	27	-1.0	-55.07	271.49	-0.33	-55.40
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932534	0	30	-1.0	-52.87	287.98	1.22	-51.65
O=C(CN1C=CC=CC1=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932535	0	27	-1.0	-60.62	275.39	-0.66	-61.28
N#CCSCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932536	0	22	-1.0	-53.56	255.39	-1.23	-54.79
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932537	0	25	-1.0	-56.12	252.90	-0.01	-56.13
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932538	0	25	-1.0	-47.16	261.02	-5.19	-52.35
CSC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932539	0	24	-1.0	-52.71	253.13	-1.28	-53.99
CCSCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932540	0	27	-1.0	-48.82	277.72	-0.17	-48.99
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004932541	0	27	-1.0	-56.04	274.66	-0.37	-56.41
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=CC1=O	REAL250004932542	0	27	-1.0	-49.33	273.63	-1.09	-50.42
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004932543	0	27	-1.0	-49.31	273.36	-2.25	-51.56
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932544	0	31	-1.0	-53.31	289.12	-1.17	-54.48
O=C([N-]S(=O)(=O)C1=CSC=N1)C1COCCO1	REAL250004932545	0	26	-1.0	-52.43	256.32	-2.86	-55.29
CC(F)(F)CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932546	0	26	-1.0	-49.32	265.63	-0.61	-49.93
COCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932547	0	27	-1.0	-52.03	266.69	-2.46	-54.49
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932548	0	27	-1.0	-53.74	266.32	-1.25	-54.99
CCOCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932549	0	30	-1.0	-52.23	288.54	-1.49	-53.72
CC(C)OCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932550	0	30	-1.0	-49.35	287.32	-1.51	-50.86
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932551	0	28	-1.0	-56.66	282.03	-2.30	-58.96
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932552	0	25	-1.0	-60.57	254.20	-1.40	-61.97
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932553	0	28	-1.0	-51.68	283.59	-1.12	-52.80
O=C(COCC1CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932554	0	28	-1.0	-53.66	277.45	-0.33	-53.99
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=C1	REAL250004932555	0	27	-1.0	-56.03	270.24	0.81	-55.22
O=C(CC1CCCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932556	0	30	-1.0	-51.88	274.40	0.37	-51.51
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1C	REAL250004932557	0	30	-1.0	-55.89	281.73	1.35	-54.54
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932558	0	24	-1.0	-50.56	261.20	-0.33	-50.89
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932559	0	35	-1.0	-50.57	309.32	1.79	-48.78
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932560	0	29	-1.0	-50.63	266.33	0.24	-50.39
CCCCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932561	0	32	-1.0	-50.53	297.51	0.82	-49.71
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932562	0	27	-1.0	-57.48	272.31	-3.97	-61.45
O=C(CC1CCCO1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932563	0	28	-1.0	-56.73	267.31	-1.17	-57.90
COCCSCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932564	0	28	-1.0	-50.67	289.72	-1.89	-52.56
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932565	0	28	-1.0	-50.95	277.29	-1.57	-52.52
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932566	0	25	-1.0	-47.03	255.22	-1.21	-48.24
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932567	0	28	-1.0	-47.01	273.99	-0.51	-47.52
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932568	0	27	-1.0	-49.75	270.75	-3.78	-53.53
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004932569	0	24	-1.0	-56.22	253.18	-1.15	-57.37
C=CCSCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932570	0	25	-1.0	-51.68	268.86	-0.41	-52.09
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)OC=C1	REAL250004932571	0	24	-1.0	-56.04	249.15	-1.28	-57.32
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)N1C	REAL250004932572	0	28	-1.0	-56.53	272.21	0.45	-56.08
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC(C2CC2)=NN1	REAL250004932573	0	28	-1.0	-49.60	281.84	-1.49	-51.09
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C(C)N1C	REAL250004932574	0	31	-1.0	-62.14	293.23	0.61	-61.53
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932575	0	27	-1.0	-51.00	273.36	-0.36	-51.36
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932576	0	26	-1.0	-50.28	269.95	-1.13	-51.41
O=C(COC1CCCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932577	0	31	-1.0	-54.08	290.72	0.14	-53.94
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932578	0	30	-1.0	-49.54	291.04	-2.96	-52.50
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932579	0	27	-1.0	-50.79	273.61	-1.30	-52.09
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932580	0	27	-1.0	-60.23	268.56	-2.24	-62.47
CC(C)SCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932581	0	27	-1.0	-52.12	274.32	-0.34	-52.46
CCCCSCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932582	0	30	-1.0	-51.42	299.04	0.61	-50.81
CSCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932583	0	21	-1.0	-51.47	234.58	-1.86	-53.33
CSCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932584	0	24	-1.0	-48.74	256.25	-1.05	-49.79
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932585	0	30	-1.0	-52.63	290.92	0.14	-52.49
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932586	0	28	-1.0	-61.70	276.17	0.70	-61.00
CCCCCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932587	0	35	-1.0	-50.51	319.01	1.60	-48.91
CCCSCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932588	0	27	-1.0	-51.55	277.54	-0.17	-51.72
CC(=CC(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004932589	0	28	-1.0	-53.16	268.80	0.49	-52.67
COC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CC=N1	REAL250004932590	0	27	-1.0	-52.05	276.52	-3.19	-55.24
O=C(C=C(C1CC1)C1CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932591	0	32	-1.0	-53.84	291.57	1.67	-52.17
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932592	0	28	-1.0	-54.50	265.93	0.34	-54.16
COC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932593	0	24	-1.0	-53.33	244.46	-2.20	-55.53
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004932594	0	27	-1.0	-50.78	269.72	-1.14	-51.92
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932595	0	30	-1.0	-53.98	287.39	-0.41	-54.39
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932596	0	33	-1.0	-54.00	307.92	0.23	-53.77
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932597	0	30	-1.0	-53.02	284.03	0.56	-52.46
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932598	0	23	-1.0	-65.45	253.05	-5.25	-70.70
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932599	0	31	-1.0	-54.43	297.43	0.39	-54.04
COC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932600	0	24	-1.0	-53.33	244.46	-2.20	-55.53
CC(CC(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004932601	0	30	-1.0	-50.79	279.09	0.56	-50.23
CC(C)OCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932602	0	27	-1.0	-53.46	266.36	-1.21	-54.67
C=CCCOCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932603	0	28	-1.0	-52.85	280.40	-0.58	-53.43
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C(=O)N1	REAL250004932604	0	27	-1.0	-70.45	273.04	-2.04	-72.49
COCCOCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932605	0	31	-1.0	-51.11	300.67	-2.99	-54.10
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CNC(=O)C1	REAL250004932606	0	25	-1.0	-48.89	251.75	-4.66	-53.55
CCCOCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932607	0	27	-1.0	-52.85	267.59	-1.14	-53.99
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932608	0	33	-1.0	-53.57	309.32	0.32	-53.25
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932609	0	33	-1.0	-52.84	306.66	0.15	-52.69
COCCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932610	0	30	-1.0	-50.28	288.19	-1.67	-51.95
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932611	0	31	-1.0	-53.56	300.63	0.10	-53.46
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)S1	REAL250004932612	0	23	-1.0	-53.28	256.94	-2.09	-55.37
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932613	0	27	-1.0	-53.81	261.12	-1.52	-55.33
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932614	0	24	-1.0	-50.07	247.78	-1.71	-51.78
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)C=N1	REAL250004932615	0	27	-1.0	-54.45	274.03	-1.48	-55.93
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004932616	0	30	-1.0	-52.96	292.62	1.39	-51.57
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932617	0	29	-1.0	-52.62	266.17	-0.61	-53.23
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCCCCC1	REAL250004932618	0	33	-1.0	-52.53	284.15	0.69	-51.84
COC(C)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932619	0	27	-1.0	-52.97	264.33	-1.67	-54.64
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCOCC1	REAL250004932620	0	31	-1.0	-51.32	278.23	-1.71	-53.03
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932621	0	32	-1.0	-50.52	289.47	0.50	-50.02
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932622	0	35	-1.0	-50.92	306.83	1.03	-49.89
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCCOC1	REAL250004932623	0	28	-1.0	-50.22	264.39	-2.10	-52.32
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CSC=N1	REAL250004932624	0	20	-1.0	-58.08	234.55	-3.06	-61.14
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932625	0	27	-1.0	-53.98	262.53	-0.10	-54.08
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)N=CO1	REAL250004932626	0	23	-1.0	-56.81	245.66	-4.60	-61.41
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCC1	REAL250004932627	0	30	-1.0	-53.27	273.91	0.10	-53.17
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1=O	REAL250004932628	0	27	-1.0	-73.30	271.80	-0.74	-74.04
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=COC=N1	REAL250004932629	0	20	-1.0	-56.72	226.10	-5.46	-62.18
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932630	0	28	-1.0	-53.54	283.15	-4.57	-58.11
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932631	0	31	-1.0	-52.25	287.41	0.91	-51.34
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932632	0	35	-1.0	-51.07	309.75	0.94	-50.13
CCC(CC(=O)[N-]S(=O)(=O)C1=CSC=N1)C(C)C	REAL250004932633	0	35	-1.0	-51.39	295.38	0.62	-50.77
COCC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932634	0	27	-1.0	-49.03	264.90	-2.53	-51.56
C=CCOCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932635	0	25	-1.0	-53.17	259.00	-1.37	-54.54
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932636	0	27	-1.0	-55.36	271.38	-1.58	-56.94
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=N1	REAL250004932637	0	27	-1.0	-54.35	275.08	-1.35	-55.70
CCCCOCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932638	0	30	-1.0	-52.94	289.09	-0.36	-53.30
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932639	0	31	-1.0	-50.45	282.43	-1.42	-51.87
CSCC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932640	0	27	-1.0	-48.94	274.66	-0.49	-49.43
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC2=CC=CC=C21	REAL250004932641	0	28	-1.0	-54.18	276.26	1.28	-52.90
CC1CCCC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004932642	0	33	-1.0	-53.35	287.68	0.71	-52.64
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932643	0	27	-1.0	-50.85	264.32	0.07	-50.78
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932644	0	29	-1.0	-51.07	266.09	-0.43	-51.50
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCSCC1	REAL250004932645	0	28	-1.0	-49.17	273.09	-0.01	-49.18
CC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C(C)(C)C	REAL250004932646	0	32	-1.0	-50.35	277.66	-0.03	-50.38
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932647	0	27	-1.0	-54.70	257.97	-1.76	-56.46
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC2CCC1O2	REAL250004932648	0	29	-1.0	-49.91	264.82	-1.94	-51.85
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932649	0	29	-1.0	-51.54	271.69	-0.24	-51.78
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)N=NN1C	REAL250004932650	0	26	-1.0	-57.76	264.77	-3.15	-60.91
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932651	0	32	-1.0	-51.16	288.25	0.16	-51.00
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC=CC1	REAL250004932652	0	25	-1.0	-51.57	246.70	-0.47	-52.04
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)N=CO1	REAL250004932653	0	26	-1.0	-57.45	265.58	-3.85	-61.30
CSCCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932654	0	30	-1.0	-50.00	299.25	0.49	-49.51
O=C(CC1CCOC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932655	0	28	-1.0	-51.15	265.57	-2.20	-53.35
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004932656	0	33	-1.0	-53.29	287.68	0.73	-52.56
CC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1=CC=CO1	REAL250004932657	0	27	-1.0	-54.62	272.05	-0.09	-54.71
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932658	0	27	-1.0	-51.82	259.12	-0.19	-52.01
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932659	0	32	-1.0	-49.63	278.94	0.08	-49.55
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932660	0	26	-1.0	-52.46	260.05	-0.97	-53.43
CC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CCCC1	REAL250004932661	0	33	-1.0	-52.55	291.73	0.83	-51.72
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004932662	0	27	-1.0	-54.16	263.99	-0.28	-54.44
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932663	0	24	-1.0	-54.13	256.90	-0.33	-54.46
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)S1	REAL250004932664	0	22	-1.0	-48.07	261.64	-0.37	-48.44
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004932665	0	27	-1.0	-56.94	271.06	-0.47	-57.41
O=C(CCC1CCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932666	0	30	-1.0	-51.31	280.93	0.59	-50.72
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932667	0	31	-1.0	-52.28	301.45	-0.91	-53.19
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=COCC1	REAL250004932668	0	23	-1.0	-53.29	239.27	-2.42	-55.71
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932669	0	23	-1.0	-45.58	251.15	-1.13	-46.71
CC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004932670	0	27	-1.0	-52.31	261.05	-0.15	-52.46
O=C(CCC1=COC=C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932671	0	27	-1.0	-51.76	273.35	-0.52	-52.28
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932672	0	35	-1.0	-51.67	300.12	0.78	-50.89
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932673	0	26	-1.0	-58.65	260.73	-1.09	-59.74
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004932674	0	30	-1.0	-54.50	274.32	0.06	-54.44
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1(C)C	REAL250004932675	0	33	-1.0	-53.69	293.75	0.86	-52.83
CCOCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932676	0	27	-1.0	-48.79	267.05	-2.25	-51.04
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932677	0	31	-1.0	-52.16	286.97	-1.51	-53.67
N#CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004932678	0	22	-1.0	-51.26	260.97	-0.56	-51.82
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004932679	0	27	-1.0	-53.72	257.10	-0.41	-54.13
C=CCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932680	0	27	-1.0	-50.50	267.33	-0.18	-50.68
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=N1	REAL250004932681	0	27	-1.0	-56.69	276.87	-3.25	-59.94
O=C(COC1CCOC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932682	0	29	-1.0	-52.47	281.52	-2.50	-54.97
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC12CCCC2	REAL250004932683	0	31	-1.0	-54.05	284.23	1.04	-53.01
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC(F)(F)C1	REAL250004932684	0	24	-1.0	-46.82	251.17	-0.80	-47.62
CCCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004932685	0	30	-1.0	-54.26	283.72	0.64	-53.62
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932686	0	35	-1.0	-54.16	298.05	0.34	-53.82
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CCCC1	REAL250004932687	0	25	-1.0	-55.21	249.25	-0.38	-55.59
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004932688	0	25	-1.0	-60.78	258.33	-0.39	-61.17
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932689	0	25	-1.0	-55.04	250.38	-0.26	-55.30
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932690	0	31	-1.0	-54.99	285.34	-0.32	-55.31
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCO1	REAL250004932691	0	28	-1.0	-54.18	266.54	-2.11	-56.29
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)COC1	REAL250004932692	0	28	-1.0	-53.67	266.41	-2.35	-56.02
COCC(C)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932693	0	30	-1.0	-51.58	282.68	-1.81	-53.39
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932694	0	26	-1.0	-52.29	266.05	-1.05	-53.34
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932695	0	30	-1.0	-55.00	283.09	1.56	-53.44
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCNC(=O)C1	REAL250004932696	0	28	-1.0	-52.08	270.21	-3.70	-55.78
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932697	0	26	-1.0	-52.27	260.12	-1.00	-53.27
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932698	0	30	-1.0	-52.87	275.39	0.39	-52.48
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC12CCC2	REAL250004932699	0	28	-1.0	-53.90	269.03	0.47	-53.43
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932700	0	32	-1.0	-51.34	286.01	0.34	-51.00
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CN=CC(F)=C1	REAL250004932701	0	23	-1.0	-48.17	250.24	-1.59	-49.76
CCCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004932702	0	33	-1.0	-55.45	298.83	0.87	-54.58
CCC(=CC(=O)[N-]S(=O)(=O)C1=CSC=N1)CC	REAL250004932703	0	30	-1.0	-52.84	281.29	0.51	-52.33
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004932704	0	26	-1.0	-53.13	265.27	-1.01	-54.14
CC1CCC(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004932705	0	33	-1.0	-51.75	295.46	1.02	-50.73
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004932706	0	31	-1.0	-54.28	286.52	0.99	-53.29
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004932707	0	30	-1.0	-54.51	276.19	0.28	-54.23
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCSC1	REAL250004932708	0	25	-1.0	-47.58	254.05	-0.64	-48.22
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932709	0	26	-1.0	-54.96	266.61	-1.07	-56.03
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932709	1	26	-1.0	-56.41	267.22	-1.46	-57.87
CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004932710	0	27	-1.0	-52.38	257.68	-0.37	-52.75
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004932711	0	27	-1.0	-57.10	272.80	-0.53	-57.63
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932712	0	29	-1.0	-48.82	283.32	-0.98	-49.80
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932713	0	31	-1.0	-50.62	292.56	1.35	-49.27
CSC=CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932714	0	22	-1.0	-52.30	247.17	-1.38	-53.68
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004932715	0	31	-1.0	-56.14	289.50	-0.06	-56.20
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCC1	REAL250004932716	0	33	-1.0	-52.09	288.28	1.38	-50.71
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932717	0	29	-1.0	-58.76	278.69	-0.38	-59.14
O=C([N-]S(=O)(=O)C1=CSC=N1)C(C1CC1)C1CC1	REAL250004932718	0	31	-1.0	-52.14	290.20	1.79	-50.35
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932719	0	27	-1.0	-52.70	258.33	-0.26	-52.96
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)N=C1	REAL250004932720	0	26	-1.0	-58.96	266.13	-1.12	-60.08
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004932721	0	27	-1.0	-53.99	273.88	-0.31	-54.30
CCCC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C(C)C	REAL250004932722	0	35	-1.0	-50.61	304.08	1.63	-48.98
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932723	0	31	-1.0	-56.60	293.44	1.47	-55.13
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932724	0	27	-1.0	-59.22	273.86	-1.90	-61.12
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932725	0	35	-1.0	-50.80	309.26	1.78	-49.02
O=C([N-]S(=O)(=O)C1=CSC=N1)C1SCCS1	REAL250004932726	0	23	-1.0	-54.17	256.11	-0.56	-54.73
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932727	0	30	-1.0	-49.53	283.55	-1.90	-51.43
O=C(CC1=CC=CO1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932728	0	24	-1.0	-52.96	251.96	-1.14	-54.10
CSC(C)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932729	0	27	-1.0	-53.32	272.07	-0.48	-53.80
COCCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004932730	0	31	-1.0	-54.56	296.14	-1.07	-55.63
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932731	0	27	-1.0	-54.26	272.86	-0.63	-54.89
CC1(OCC(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004932732	0	31	-1.0	-54.92	288.39	-0.11	-55.03
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCCCO1	REAL250004932733	0	28	-1.0	-55.19	265.45	-0.88	-56.07
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004932734	0	28	-1.0	-55.30	266.22	0.32	-54.98
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932735	0	30	-1.0	-53.88	287.13	-0.40	-54.28
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932736	0	27	-1.0	-52.71	258.32	-0.25	-52.96
O=C([N-]S(=O)(=O)C1=CSC=N1)C12CCC(CC1)C2	REAL250004932737	0	31	-1.0	-54.80	280.05	0.51	-54.29
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCCCS1	REAL250004932738	0	28	-1.0	-54.61	274.23	0.04	-54.57
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)COC1	REAL250004932739	0	25	-1.0	-48.78	248.39	-3.13	-51.91
CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932740	0	30	-1.0	-53.06	270.29	0.13	-52.93
COCCCOCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932741	0	31	-1.0	-54.56	301.26	-2.07	-56.63
CC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932742	0	30	-1.0	-54.09	280.40	-0.82	-54.91
COCCCC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932743	0	33	-1.0	-50.85	305.36	-1.17	-52.02
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CC(=O)N1	REAL250004932744	0	27	-1.0	-58.52	275.00	-2.37	-60.89
CSC(C)CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932745	0	30	-1.0	-52.42	293.99	0.24	-52.18
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932746	0	28	-1.0	-50.97	281.79	0.55	-50.42
COCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004932747	0	28	-1.0	-56.50	272.28	-1.05	-57.55
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C(C)=N1	REAL250004932748	0	28	-1.0	-47.94	277.07	-1.26	-49.20
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)OC=N1	REAL250004932749	0	23	-1.0	-52.69	243.93	-4.66	-57.35
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004932750	0	26	-1.0	-53.55	265.94	-3.91	-57.46
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932751	0	20	-1.0	-45.00	243.02	-1.10	-46.10
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932752	0	29	-1.0	-51.03	287.76	-0.29	-51.32
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932753	0	28	-1.0	-48.10	281.25	-4.26	-52.36
CC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)=C1CCCC1	REAL250004932754	0	31	-1.0	-55.90	283.71	1.09	-54.81
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932755	0	29	-1.0	-49.93	287.80	-0.27	-50.20
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932756	0	29	-1.0	-54.22	286.79	-0.24	-54.46
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932757	0	26	-1.0	-49.94	272.83	-1.71	-51.65
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932758	0	35	-1.0	-52.22	299.54	0.68	-51.54
CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCO1	REAL250004932759	0	31	-1.0	-51.11	279.83	-1.50	-52.61
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004932760	0	30	-1.0	-52.86	274.86	0.24	-52.62
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC=[N+]([O-])C=C1	REAL250004932761	0	24	-1.0	-50.66	256.26	-1.26	-51.92
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CN=CN=C1	REAL250004932762	0	22	-1.0	-47.62	238.74	-1.85	-49.47
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932763	0	32	-1.0	-53.27	282.11	-0.13	-53.40
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC12CCOC2	REAL250004932764	0	29	-1.0	-50.65	274.30	-1.56	-52.21
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CCOCC1	REAL250004932765	0	26	-1.0	-54.01	255.90	-2.06	-56.07
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004932766	0	27	-1.0	-51.28	274.28	-0.53	-51.81
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932767	0	28	-1.0	-53.20	282.12	0.73	-52.47
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCOC1	REAL250004932768	0	28	-1.0	-54.61	264.35	-2.40	-57.01
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C=CCCC1	REAL250004932769	0	28	-1.0	-52.74	264.84	0.18	-52.56
O=C(CN1CCOCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932770	0	30	-1.0	-51.15	277.70	-4.26	-55.41
COC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004932771	0	28	-1.0	-52.77	267.14	-2.14	-54.91
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932772	0	24	-1.0	-49.05	250.18	-4.60	-53.65
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932773	0	23	-1.0	-47.70	250.93	-1.70	-49.40
CN1CCOCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932774	0	30	-1.0	-51.48	278.18	-4.60	-56.08
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCOC1	REAL250004932775	0	31	-1.0	-55.29	279.44	-1.57	-56.86
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932776	0	31	-1.0	-52.23	303.29	1.34	-50.89
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004932777	0	33	-1.0	-52.94	294.86	0.78	-52.16
COC(C)CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932778	0	30	-1.0	-52.20	286.23	-1.68	-53.88
C[C@H](C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1=CC=CC=C1	REAL250004932779	0	30	-1.0	-53.21	288.15	1.25	-51.96
C[C@@H](C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1=CC=CC=C1	REAL250004932780	0	30	-1.0	-52.99	288.13	1.24	-51.75
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932781	0	32	-1.0	-51.52	284.26	0.20	-51.32
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932782	0	33	-1.0	-52.32	308.82	-0.74	-53.06
CN1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932783	0	28	-1.0	-53.18	275.54	-1.90	-55.08
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004932784	0	31	-1.0	-52.31	285.60	1.48	-50.83
COC1(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004932785	0	31	-1.0	-54.92	284.42	-1.33	-56.25
CC1OCCCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932786	0	31	-1.0	-54.73	277.58	-0.59	-55.32
C#CCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932787	0	25	-1.0	-51.92	260.29	-0.23	-52.15
O=C(CCC1=CC=CC=N1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932788	0	29	-1.0	-54.22	286.79	-0.24	-54.46
CC1(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004932789	0	27	-1.0	-51.31	262.41	-0.24	-51.55
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932790	0	28	-1.0	-51.92	281.77	-0.45	-52.37
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932791	0	29	-1.0	-50.63	267.97	-0.26	-50.89
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCCC1	REAL250004932792	0	33	-1.0	-53.36	286.74	0.63	-52.73
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932793	0	26	-1.0	-55.58	266.26	-0.87	-56.45
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004932794	0	28	-1.0	-51.32	278.56	-2.50	-53.82
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CO1	REAL250004932795	0	24	-1.0	-55.40	253.80	-1.18	-56.58
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932796	0	24	-1.0	-58.42	250.28	-2.82	-61.24
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932797	0	33	-1.0	-53.55	291.19	0.68	-52.87
CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CO1	REAL250004932798	0	28	-1.0	-49.16	266.12	-2.17	-51.33
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932799	0	26	-1.0	-51.31	258.79	-0.99	-52.30
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932800	0	27	-1.0	-50.40	269.60	-0.86	-51.26
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CCCCCC1	REAL250004932801	0	31	-1.0	-55.53	279.82	0.93	-54.60
O=C(CC1=COC=C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932802	0	24	-1.0	-52.57	251.95	-1.32	-53.89
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932803	0	26	-1.0	-50.53	267.41	-2.52	-53.05
COC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C(C)C	REAL250004932804	0	30	-1.0	-51.74	280.92	-0.21	-51.95
CN1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1=O	REAL250004932805	0	28	-1.0	-55.71	273.90	-2.39	-58.10
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932806	0	33	-1.0	-53.89	289.91	0.63	-53.26
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CNC(=O)C1	REAL250004932807	0	28	-1.0	-55.34	271.06	-4.15	-59.49
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(F)CCCC1	REAL250004932808	0	27	-1.0	-51.17	261.68	-0.35	-51.52
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CO1	REAL250004932809	0	26	-1.0	-56.49	269.57	-3.95	-60.44
O=C(CC1C=CCCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932810	0	31	-1.0	-53.27	283.34	0.92	-52.35
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932811	0	28	-1.0	-59.36	277.72	-0.83	-60.19
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932812	0	33	-1.0	-52.23	295.29	0.96	-51.27
CC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1=CC=CC=C1	REAL250004932813	0	30	-1.0	-52.87	288.46	1.21	-51.66
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC=NC=N1	REAL250004932814	0	22	-1.0	-52.92	239.68	-1.96	-54.88
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004932815	0	29	-1.0	-60.31	287.79	-0.50	-60.81
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCC(F)C1	REAL250004932816	0	27	-1.0	-50.98	261.39	-0.29	-51.27
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(F)CCC1	REAL250004932817	0	24	-1.0	-50.82	244.39	-0.94	-51.76
CCOCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004932818	0	31	-1.0	-56.57	294.14	-0.07	-56.64
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004932819	0	31	-1.0	-56.61	288.89	-0.35	-56.96
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932820	0	35	-1.0	-53.46	303.61	0.63	-52.83
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1C[C@@H]1C(F)F	REAL250004932821	0	24	-1.0	-51.84	254.34	-0.58	-52.42
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932822	0	32	-1.0	-51.54	293.19	0.54	-51.00
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932823	0	23	-1.0	-45.98	242.79	-3.12	-49.10
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCCOCC1	REAL250004932824	0	31	-1.0	-50.86	276.27	-1.63	-52.49
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932825	0	30	-1.0	-54.03	274.07	-1.02	-55.05
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=NC=CS1	REAL250004932826	0	20	-1.0	-54.35	235.28	-2.93	-57.28
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=C(C#N)O1	REAL250004932827	0	25	-1.0	-46.22	270.28	-0.64	-46.86
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932828	0	27	-1.0	-43.20	264.00	-0.79	-43.99
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932829	0	30	-1.0	-55.10	276.39	-1.17	-56.27
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCC(F)(F)C1	REAL250004932830	0	27	-1.0	-52.20	267.13	-0.20	-52.40
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CSC=N1)[NH+](C)C	REAL250004932831	0	35	0.0	-43.98	291.46	-0.00	-43.98
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)C1=CSC=N1)N(C)C	REAL250004932831	1	34	-1.0	-50.30	293.61	-1.87	-52.17
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=CO1	REAL250004932832	0	27	-1.0	-55.35	271.07	-0.39	-55.74
O=C(CC1CCCOC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932833	0	31	-1.0	-52.89	282.04	-1.36	-54.25
O=C(CCC1=CN=CC=N1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932834	0	28	-1.0	-52.67	281.58	-2.11	-54.78
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=CN1C	REAL250004932835	0	28	-1.0	-61.30	273.21	0.10	-61.20
CC1COCCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932836	0	31	-1.0	-52.09	281.00	-1.56	-53.65
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=NS1	REAL250004932837	0	23	-1.0	-57.04	255.78	-1.72	-58.76
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004932838	0	29	-1.0	-52.89	286.75	-0.25	-53.14
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=COC(C2CC2)=N1	REAL250004932839	0	27	-1.0	-56.81	279.55	-3.14	-59.95
CSC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004932840	0	28	-1.0	-51.68	280.51	0.10	-51.58
O=C(CCC(F)F)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932841	0	23	-1.0	-49.50	245.68	-1.26	-50.76
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932842	0	27	-1.0	-54.68	262.93	-0.23	-54.91
O=C(CC1OCCCO1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932843	0	29	-1.0	-52.92	276.53	-1.84	-54.76
O=C(CC1OCCO1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932844	0	26	-1.0	-53.89	258.34	-2.75	-56.64
COC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004932845	0	28	-1.0	-54.03	276.31	-0.63	-54.66
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CC=N1	REAL250004932846	0	26	-1.0	-51.65	265.93	-1.07	-52.72
CC(C)(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C(F)F	REAL250004932847	0	26	-1.0	-47.96	261.57	-0.90	-48.86
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1C#N	REAL250004932848	0	25	-1.0	-52.53	271.93	-2.11	-54.64
COC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCC1	REAL250004932849	0	31	-1.0	-52.84	281.08	-1.47	-54.31
CN1C=CC(C=CC(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004932850	0	29	-1.0	-60.38	290.22	0.92	-59.46
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932851	0	33	-1.0	-52.07	298.64	0.45	-51.62
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932852	0	28	-1.0	-51.37	265.45	-2.20	-53.57
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=C(Cl)OC=C1	REAL250004932853	0	21	-1.0	-53.53	246.26	-1.39	-54.92
CSC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004932854	0	25	-1.0	-52.50	265.67	-0.30	-52.80
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932855	0	32	-1.0	-50.92	290.31	0.42	-50.50
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=C2CCCC2=CO1	REAL250004932856	0	28	-1.0	-58.73	276.66	-0.05	-58.78
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932857	0	31	-1.0	-52.54	282.75	-1.46	-54.00
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932858	0	28	-1.0	-52.52	275.89	-1.94	-54.46
CC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004932859	0	30	-1.0	-52.86	272.90	-0.04	-52.90
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CS1	REAL250004932860	0	24	-1.0	-55.56	261.87	-0.19	-55.75
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1C	REAL250004932861	0	27	-1.0	-56.33	270.50	-0.62	-56.95
O=C(COC(F)F)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932862	0	21	-1.0	-51.17	235.84	-2.55	-53.72
COCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004932863	0	31	-1.0	-56.17	287.65	-0.82	-56.99
CN1N=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=N1	REAL250004932864	0	23	-1.0	-53.95	247.59	-3.83	-57.78
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932865	0	27	-1.0	-56.94	275.44	-0.54	-57.48
CSCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932866	0	30	-1.0	-49.55	291.73	-0.05	-49.60
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC=CCC1	REAL250004932867	0	31	-1.0	-51.99	281.91	0.50	-51.49
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=CS1	REAL250004932868	0	24	-1.0	-54.22	258.14	-0.23	-54.45
O=C(CC1CCC2CC21)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932869	0	31	-1.0	-51.58	284.62	1.13	-50.45
O=C(CCC1=CN=CN=C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932870	0	28	-1.0	-48.96	282.56	-0.49	-49.45
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932871	0	27	-1.0	-53.04	264.82	-0.07	-53.11
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC1(F)F	REAL250004932872	0	21	-1.0	-51.14	234.72	-1.33	-52.47
CC(C)(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CCC1	REAL250004932873	0	33	-1.0	-53.88	290.38	0.63	-53.25
O=C(CSC(F)F)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932874	0	21	-1.0	-49.69	247.73	-1.46	-51.15
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932875	0	33	-1.0	-53.36	305.26	1.28	-52.08
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932876	0	29	-1.0	-50.01	280.24	-1.58	-51.59
CC(C)CCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932877	0	32	-1.0	-50.94	293.58	0.54	-50.40
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CS1	REAL250004932878	0	22	-1.0	-50.91	260.64	-0.46	-51.37
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=NSC=C1	REAL250004932879	0	20	-1.0	-56.44	233.83	-2.53	-58.97
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932880	0	33	-1.0	-54.00	290.49	0.80	-53.20
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932881	0	26	-1.0	-55.39	272.10	-0.71	-56.10
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932882	0	27	-1.0	-53.12	262.53	-0.22	-53.34
O=C(C=CC1CCOC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932883	0	29	-1.0	-53.79	280.89	-1.58	-55.37
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=NN2CCCC2=C1	REAL250004932884	0	28	-1.0	-64.82	276.53	-1.37	-66.19
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932885	0	33	-1.0	-53.66	288.01	0.98	-52.68
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=C(C#N)N1	REAL250004932886	0	26	-1.0	-51.38	274.32	-1.23	-52.61
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=C2CCCN2N=C1	REAL250004932887	0	28	-1.0	-58.14	277.03	-1.39	-59.53
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932888	0	27	-1.0	-51.61	260.71	-0.70	-52.31
CC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932889	0	29	-1.0	-58.02	274.98	-0.48	-58.50
O=C(CSC1CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932890	0	25	-1.0	-51.96	266.31	-0.12	-52.08
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1C[C@@H]1C1CC1	REAL250004932891	0	28	-1.0	-53.44	275.40	0.78	-52.66
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=N1	REAL250004932892	0	26	-1.0	-54.13	269.40	-3.00	-57.13
CNC(=O)NCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932893	0	29	-1.0	-58.11	287.18	-5.32	-63.43
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932894	0	30	-1.0	-52.15	281.11	-0.00	-52.15
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932895	0	27	-1.0	-52.75	259.03	-0.03	-52.78
CC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C(C)(F)F	REAL250004932896	0	26	-1.0	-56.44	259.62	-0.85	-57.29
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932897	0	26	-1.0	-46.45	264.61	-2.27	-48.72
N#CCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932898	0	24	-1.0	-54.15	253.87	-1.01	-55.16
O=C([N-]S(=O)(=O)C1=CSC=N1)C(F)=C1CCCC1	REAL250004932899	0	28	-1.0	-52.30	271.93	0.44	-51.86
N#CC1(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004932900	0	25	-1.0	-58.93	259.19	-0.62	-59.55
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004932901	0	24	-1.0	-54.41	261.66	-0.27	-54.68
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932902	0	30	-1.0	-53.87	282.63	-0.76	-54.63
CN1C=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=N1	REAL250004932903	0	24	-1.0	-62.45	252.70	-2.20	-64.65
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=C(C2CC2)OC=N1	REAL250004932904	0	27	-1.0	-58.99	275.87	-3.06	-62.05
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=C(F)C=CS1	REAL250004932905	0	21	-1.0	-58.06	245.12	-0.89	-58.95
COCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932906	0	33	-1.0	-51.82	298.81	-1.34	-53.16
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932907	0	30	-1.0	-53.20	286.01	0.75	-52.45
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CN=CS1	REAL250004932908	0	20	-1.0	-52.26	234.99	-2.81	-55.07
COC(C)(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004932909	0	31	-1.0	-55.62	279.20	0.20	-55.42
CC1=NC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C(C)O1	REAL250004932910	0	26	-1.0	-57.28	266.07	-3.89	-61.17
O=C(CCCC1CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932911	0	30	-1.0	-51.08	285.82	0.85	-50.23
O=C(CCC1=NC=CC=N1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932912	0	28	-1.0	-55.83	282.58	-1.28	-57.11
CC(C)(CC(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004932913	0	33	-1.0	-49.50	288.10	0.89	-48.61
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=C(C2CC2)N=CO1	REAL250004932914	0	27	-1.0	-54.79	275.52	-3.01	-57.80
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(F)CCCCC1	REAL250004932915	0	30	-1.0	-52.18	278.14	0.25	-51.93
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=N1	REAL250004932916	0	24	-1.0	-56.31	265.65	-1.47	-57.78
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCCSC1	REAL250004932917	0	28	-1.0	-49.67	273.16	0.01	-49.66
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932918	0	27	-1.0	-51.50	263.52	-0.05	-51.55
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)N=N1	REAL250004932919	0	23	-1.0	-56.96	248.20	-3.68	-60.64
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CON=C1C1CC1	REAL250004932920	0	27	-1.0	-50.90	277.07	-0.33	-51.23
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932921	0	24	-1.0	-54.03	247.98	-0.36	-54.39
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)C=N1	REAL250004932922	0	29	-1.0	-52.51	287.66	-0.44	-52.95
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932923	0	28	-1.0	-50.58	275.41	-0.01	-50.59
COCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932924	0	33	-1.0	-54.04	299.85	-1.54	-55.58
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(F)CCOC1	REAL250004932925	0	25	-1.0	-49.86	251.71	-2.98	-52.84
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(CCF)CC1	REAL250004932926	0	27	-1.0	-52.68	269.07	0.02	-52.66
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=CN1C	REAL250004932927	0	31	-1.0	-62.18	294.70	0.84	-61.34
CC(C)(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004932928	0	30	-1.0	-53.17	275.17	0.20	-52.97
CC1(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCC1	REAL250004932929	0	33	-1.0	-50.99	288.91	0.84	-50.15
N#CCCCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932930	0	30	-1.0	-55.79	296.87	0.55	-55.24
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004932931	0	31	-1.0	-50.61	292.81	-1.04	-51.65
CC1CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004932932	0	31	-1.0	-54.79	285.42	0.96	-53.83
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)N=N1	REAL250004932933	0	25	-1.0	-57.43	261.36	-2.26	-59.69
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004932934	0	29	-1.0	-57.02	269.37	-1.82	-58.84
CC(C)CCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932935	0	35	-1.0	-50.48	315.08	1.32	-49.16
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCCO1	REAL250004932936	0	31	-1.0	-52.60	278.87	-1.34	-53.94
CC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CCC1	REAL250004932937	0	30	-1.0	-52.21	278.06	0.39	-51.82
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932938	0	29	-1.0	-49.46	278.72	0.49	-48.97
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932939	0	33	-1.0	-54.47	297.20	-0.16	-54.63
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932940	0	27	-1.0	-62.76	271.15	-1.53	-64.29
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932941	0	35	-1.0	-52.42	306.39	0.98	-51.44
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)N(C)N=C1	REAL250004932942	0	27	-1.0	-50.58	266.15	-1.02	-51.60
COCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932943	0	33	-1.0	-49.90	296.31	-1.19	-51.09
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCC(F)CC1	REAL250004932944	0	30	-1.0	-55.63	278.15	0.31	-55.32
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=N1	REAL250004932945	0	29	-1.0	-59.89	286.95	-0.36	-60.25
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)N=C1C	REAL250004932946	0	29	-1.0	-60.42	284.02	-0.58	-61.00
O=C(CC1CC(F)(F)C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932947	0	27	-1.0	-49.97	272.27	-0.02	-49.99
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004932948	0	23	-1.0	-46.57	250.68	-1.12	-47.69
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC2C=CC1C2	REAL250004932949	0	29	-1.0	-53.67	268.06	0.49	-53.18
CCCC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=CN1	REAL250004932950	0	31	-1.0	-60.96	296.32	0.00	-60.96
COC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932951	0	33	-1.0	-52.77	304.37	-0.07	-52.84
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCC2CC2C1	REAL250004932952	0	31	-1.0	-52.33	280.52	0.93	-51.40
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC12CC2	REAL250004932953	0	25	-1.0	-53.65	254.17	-0.01	-53.66
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1(F)F	REAL250004932954	0	24	-1.0	-51.44	252.33	-0.62	-52.06
O=C([N-]S(=O)(=O)C1=CSC=N1)C(F)=C1CCC1	REAL250004932955	0	25	-1.0	-53.20	256.69	-0.18	-53.38
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932956	0	33	-1.0	-51.83	283.05	0.70	-51.13
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCCC(F)C1	REAL250004932957	0	30	-1.0	-52.40	278.15	0.33	-52.07
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1(F)Cl	REAL250004932958	0	24	-1.0	-48.33	262.38	-0.29	-48.62
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1F	REAL250004932959	0	24	-1.0	-57.33	246.11	-0.69	-58.02
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932960	0	30	-1.0	-50.85	276.78	-0.15	-51.00
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC2(CCC2)C1	REAL250004932961	0	31	-1.0	-52.67	286.81	0.88	-51.79
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004932962	0	27	-1.0	-59.31	274.42	-2.43	-61.74
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=N1	REAL250004932963	0	27	-1.0	-62.75	274.01	-1.36	-64.11
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(F)CC1	REAL250004932964	0	21	-1.0	-50.86	228.39	-1.42	-52.28
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932965	0	31	-1.0	-53.53	290.43	0.97	-52.56
COC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004932966	0	25	-1.0	-52.84	253.91	-2.58	-55.42
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCC(=O)C1	REAL250004932967	0	26	-1.0	-49.31	258.25	-1.25	-50.56
COCC1(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004932968	0	31	-1.0	-51.97	294.92	-1.15	-53.12
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)=N1	REAL250004932969	0	27	-1.0	-60.52	273.25	-1.49	-62.01
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(CF)CCC1	REAL250004932970	0	27	-1.0	-55.66	260.94	-0.07	-55.73
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)N=N1	REAL250004932971	0	27	-1.0	-56.36	282.57	-2.27	-58.63
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004932972	0	25	-1.0	-52.97	264.25	-1.49	-54.46
N#CCCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932973	0	27	-1.0	-51.71	275.37	-0.23	-51.94
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(CF)CC1	REAL250004932974	0	24	-1.0	-56.30	245.61	-0.40	-56.70
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932975	0	28	-1.0	-54.89	278.30	0.33	-54.56
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004932976	0	33	-1.0	-52.27	294.21	0.89	-51.38
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=CN1	REAL250004932977	0	31	-1.0	-61.36	294.92	-0.19	-61.55
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1C[C@H]1C1CCC1	REAL250004932978	0	31	-1.0	-54.06	291.39	1.27	-52.79
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004932979	0	32	-1.0	-53.41	284.86	1.06	-52.35
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@]12C[C@H]1COC2	REAL250004932980	0	26	-1.0	-54.23	257.99	-2.28	-56.51
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932981	0	32	-1.0	-52.62	287.67	0.16	-52.46
CC(=CC(=O)[N-]S(=O)(=O)C1=CSC=N1)C(C)(C)C	REAL250004932982	0	33	-1.0	-53.59	295.53	0.67	-52.92
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2=CSC=N2)N=N1	REAL250004932983	0	27	-1.0	-60.50	281.87	-2.20	-62.70
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC2CC2C1	REAL250004932984	0	28	-1.0	-53.36	264.53	0.33	-53.03
CC(=CC(=O)[N-]S(=O)(=O)C1=CSC=N1)C1=CC=CO1	REAL250004932985	0	28	-1.0	-52.63	280.71	0.11	-52.52
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCCC2CC21	REAL250004932986	0	31	-1.0	-53.69	279.91	0.87	-52.82
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932987	0	27	-1.0	-51.63	276.67	0.18	-51.45
CC1=C(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)OC=C1	REAL250004932988	0	27	-1.0	-53.92	272.51	-0.50	-54.42
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CN=C2CCCN12	REAL250004932989	0	28	-1.0	-58.78	276.64	-0.48	-59.26
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932990	0	32	-1.0	-50.77	298.25	0.55	-50.22
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C(N)=N1	REAL250004932991	0	27	-1.0	-48.03	270.92	-2.77	-50.80
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932992	0	30	-1.0	-53.98	274.65	0.00	-53.98
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932993	0	31	-1.0	-56.42	281.54	-0.01	-56.43
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CN(C2CC2)N=N1	REAL250004932994	0	27	-1.0	-56.64	278.02	-2.16	-58.80
CC(F)(F)C1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004932995	0	27	-1.0	-50.18	273.64	-0.09	-50.27
O=C(COCC(F)F)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932996	0	24	-1.0	-58.39	259.10	-1.64	-60.03
CCCC=CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932997	0	27	-1.0	-52.83	267.69	-0.15	-52.98
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=NC=CC=C1F	REAL250004932998	0	23	-1.0	-62.71	249.24	-1.68	-64.39
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004932999	0	24	-1.0	-55.25	250.76	-1.32	-56.57
COCC(OC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933000	0	28	-1.0	-50.93	278.46	-2.92	-53.85
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933001	0	33	-1.0	-53.97	308.75	0.37	-53.60
COC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004933002	0	28	-1.0	-54.49	271.39	-2.00	-56.49
CCOC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004933003	0	31	-1.0	-54.72	295.33	0.63	-54.09
CC(CF)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933004	0	23	-1.0	-46.23	238.04	-1.51	-47.74
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CN(C2CC2)N=C1	REAL250004933005	0	28	-1.0	-54.68	282.88	-0.66	-55.34
O=C(CC1=CSC=N1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933006	0	23	-1.0	-55.96	254.70	-2.10	-58.06
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1COC(=O)N1	REAL250004933007	0	23	-1.0	-49.94	243.60	-5.66	-55.60
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933008	0	27	-1.0	-51.51	272.07	0.26	-51.25
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933008	1	28	0.0	-48.06	275.50	0.77	-47.29
CCOC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004933009	0	31	-1.0	-53.63	288.58	-1.14	-54.77
COC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CCC1	REAL250004933010	0	31	-1.0	-53.83	290.24	0.05	-53.78
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004933011	0	26	-1.0	-52.63	257.38	-2.09	-54.72
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004933012	0	28	-1.0	-52.56	265.63	0.36	-52.20
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC2(CC2)C1	REAL250004933013	0	28	-1.0	-53.37	269.88	0.39	-52.98
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933014	0	27	-1.0	-54.77	273.20	-1.38	-56.15
CCOC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C(C)C	REAL250004933015	0	33	-1.0	-53.54	299.79	0.48	-53.06
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933016	0	30	-1.0	-50.20	279.77	-3.01	-53.21
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933017	0	23	-1.0	-49.00	245.31	-1.91	-50.91
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933018	0	26	-1.0	-49.51	266.81	-1.18	-50.69
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004933019	0	28	-1.0	-52.33	283.59	0.34	-51.99
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933020	0	30	-1.0	-49.54	284.12	-3.15	-52.69
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1CCC(=O)O1	REAL250004933021	0	24	-1.0	-57.34	249.55	-0.97	-58.31
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933022	0	26	-1.0	-49.84	262.56	-3.00	-52.84
O=C([N-]S(=O)(=O)C1=CSC=N1)C12CC1CCCC2	REAL250004933023	0	31	-1.0	-55.27	280.79	0.86	-54.41
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(C(F)F)CCC1	REAL250004933024	0	27	-1.0	-58.35	268.16	0.05	-58.30
CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933025	0	30	-1.0	-54.97	279.82	-0.84	-55.81
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC(C2CC2)C1	REAL250004933026	0	31	-1.0	-54.10	290.58	1.21	-52.89
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(F)CCOCC1	REAL250004933027	0	28	-1.0	-50.40	269.44	-2.16	-52.56
CC1C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1C1CC1	REAL250004933028	0	31	-1.0	-54.32	290.79	1.23	-53.09
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCCC12CC2	REAL250004933029	0	31	-1.0	-54.43	284.84	0.80	-53.63
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933030	0	30	-1.0	-49.63	283.24	-0.55	-50.18
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC=CN=N1	REAL250004933031	0	22	-1.0	-57.09	239.71	-2.86	-59.95
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933032	0	27	-1.0	-65.47	272.19	-1.19	-66.66
CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C(C)O1	REAL250004933033	0	31	-1.0	-53.10	287.11	-1.40	-54.50
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC2CC1C1CC12	REAL250004933034	0	32	-1.0	-53.79	280.66	1.10	-52.69
COCC=CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933035	0	25	-1.0	-53.82	258.46	-2.65	-56.47
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CO1	REAL250004933036	0	22	-1.0	-47.42	252.71	-1.49	-48.91
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933037	0	23	-1.0	-57.92	244.57	-2.07	-59.99
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933038	0	31	-1.0	-54.15	290.82	1.22	-52.93
CN1N=NC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=N1	REAL250004933039	0	22	-1.0	-55.34	242.51	-4.29	-59.63
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CN=C(C2CC2)O1	REAL250004933040	0	27	-1.0	-53.98	279.21	-2.50	-56.48
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004933041	0	26	-1.0	-53.87	268.62	-3.68	-57.55
CC1=COC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004933042	0	24	-1.0	-55.72	253.16	-1.28	-57.00
O=C(CC1CCNC1=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933043	0	28	-1.0	-65.30	269.65	-2.58	-67.88
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933044	0	27	-1.0	-52.57	266.81	-4.47	-57.04
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)NC=N1	REAL250004933045	0	24	-1.0	-52.88	247.97	-1.91	-54.79
CCCC(CC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933046	0	32	-1.0	-50.64	287.82	1.01	-49.63
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C2(CC2)C12CC2	REAL250004933047	0	29	-1.0	-55.46	286.66	1.49	-53.97
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCC=CCC1	REAL250004933048	0	31	-1.0	-51.81	279.39	0.78	-51.03
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1C	REAL250004933049	0	31	-1.0	-61.20	294.82	0.99	-60.21
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC(F)(F)C1	REAL250004933050	0	27	-1.0	-54.19	267.78	-0.25	-54.44
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC(=O)N1	REAL250004933051	0	28	-1.0	-51.56	272.36	-3.75	-55.31
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933052	0	31	-1.0	-51.67	295.71	1.54	-50.13
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933053	0	30	-1.0	-49.02	273.37	-0.01	-49.03
O=C(COC1CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933054	0	25	-1.0	-54.15	256.14	-1.13	-55.28
CC1COC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004933055	0	28	-1.0	-55.19	268.14	-1.01	-56.20
C=C1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004933056	0	31	-1.0	-51.54	286.06	0.70	-50.84
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC=NN1C1CC1	REAL250004933057	0	28	-1.0	-51.97	279.17	-0.07	-52.04
CC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CCCO1	REAL250004933058	0	31	-1.0	-53.23	279.56	-0.38	-53.61
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(C2CC2)CCC1	REAL250004933059	0	31	-1.0	-53.75	281.40	0.97	-52.78
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(C2CC2)CC1	REAL250004933060	0	28	-1.0	-53.24	266.22	0.70	-52.54
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933061	0	27	-1.0	-58.39	277.26	-0.85	-59.24
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933062	0	31	-1.0	-52.97	283.73	0.66	-52.31
C#CCSCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933063	0	23	-1.0	-53.13	261.82	-0.44	-53.57
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=NC=CC=N1	REAL250004933064	0	22	-1.0	-62.10	240.31	-2.57	-64.67
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C2CCC(=O)C21	REAL250004933065	0	27	-1.0	-53.95	267.67	-0.54	-54.49
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933066	0	31	-1.0	-51.59	296.85	-0.74	-52.33
O=C(CC1=CON=C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933067	0	23	-1.0	-50.53	246.20	-1.87	-52.40
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933068	0	25	-1.0	-49.11	262.14	-2.12	-51.23
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@]12C[C@H]1CCC2	REAL250004933069	0	28	-1.0	-55.40	267.09	0.31	-55.09
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004933070	0	28	-1.0	-62.92	285.69	0.67	-62.25
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933071	0	31	-1.0	-51.95	283.28	0.92	-51.03
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=CCC1	REAL250004933072	0	28	-1.0	-53.34	266.66	0.05	-53.29
CCCCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004933073	0	33	-1.0	-54.51	305.22	1.42	-53.09
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)=NO1	REAL250004933074	0	26	-1.0	-58.38	267.37	-1.08	-59.46
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004933075	0	26	-1.0	-52.01	268.14	-1.08	-53.09
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933076	0	30	-1.0	-49.87	283.06	0.31	-49.56
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933077	0	31	-1.0	-49.97	288.51	-1.35	-51.32
CC(C)(CC(=O)[N-]S(=O)(=O)C1=CSC=N1)C(F)F	REAL250004933078	0	29	-1.0	-47.63	274.69	-0.23	-47.86
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933079	0	28	-1.0	-52.75	275.53	-1.89	-54.64
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC=C(F)O1	REAL250004933080	0	21	-1.0	-49.59	237.70	-1.85	-51.44
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCCCC1F	REAL250004933081	0	30	-1.0	-54.22	277.95	0.55	-53.67
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C(C)=C1	REAL250004933082	0	29	-1.0	-58.55	282.17	-0.44	-58.99
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC=CC1	REAL250004933083	0	28	-1.0	-52.46	266.18	0.05	-52.41
CC(C)C1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)COC1	REAL250004933084	0	31	-1.0	-54.19	278.84	-1.97	-56.16
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=C1C	REAL250004933085	0	29	-1.0	-60.05	283.41	-0.56	-60.61
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=N1	REAL250004933086	0	28	-1.0	-54.19	287.88	-0.80	-54.99
CN1C=C(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)N=N1	REAL250004933087	0	26	-1.0	-63.26	267.25	-2.72	-65.98
C[C@@H](C(=O)[N-]S(=O)(=O)C1=CSC=N1)N1C=NN=N1	REAL250004933088	0	25	-1.0	-43.40	257.50	-2.60	-46.00
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933089	0	27	-1.0	-52.31	271.13	-3.98	-56.29
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004933090	0	29	-1.0	-53.15	273.24	-1.41	-54.56
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933091	0	33	-1.0	-51.12	304.65	1.18	-49.94
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933092	0	31	-1.0	-54.12	288.77	-1.35	-55.47
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC2CCCC21	REAL250004933093	0	31	-1.0	-54.31	280.58	0.77	-53.54
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CCCOCC1	REAL250004933094	0	29	-1.0	-53.63	271.77	-1.35	-54.98
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933095	0	27	-1.0	-53.90	276.02	-0.53	-54.43
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC=C(C2CC2)O1	REAL250004933096	0	28	-1.0	-56.53	284.67	0.45	-56.08
CC1(CCC(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004933097	0	30	-1.0	-51.19	280.66	0.43	-50.76
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCC1F	REAL250004933098	0	24	-1.0	-51.17	244.57	-0.88	-52.05
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004933099	0	32	-1.0	-55.62	286.34	1.36	-54.26
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004933100	0	27	-1.0	-74.39	273.71	-0.37	-74.76
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933101	0	28	-1.0	-54.40	281.15	1.23	-53.17
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933102	0	26	-1.0	-51.44	267.35	-1.31	-52.75
COC1(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004933103	0	28	-1.0	-53.34	271.34	-1.97	-55.31
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004933104	0	23	-1.0	-49.83	256.59	-1.74	-51.57
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1C[C@H]1CF	REAL250004933105	0	24	-1.0	-55.03	249.75	-0.67	-55.70
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933106	0	26	-1.0	-46.67	256.95	-1.01	-47.68
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC=CCO1	REAL250004933107	0	26	-1.0	-54.50	257.60	-1.03	-55.53
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933108	0	27	-1.0	-49.82	265.75	-0.10	-49.92
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933109	0	30	-1.0	-50.82	288.97	0.49	-50.33
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933110	0	22	-1.0	-47.24	243.04	-1.09	-48.33
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933111	0	30	-1.0	-52.55	288.90	-2.02	-54.57
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1=CSC=N1	REAL250004933112	0	25	-1.0	-52.22	262.11	-1.12	-53.34
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933113	0	22	-1.0	-59.99	238.69	-1.18	-61.17
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933114	0	27	-1.0	-50.50	267.47	-0.29	-50.79
CCC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C(C)C	REAL250004933115	0	32	-1.0	-49.79	281.93	0.87	-48.92
N#CC1=CN(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)N=C1	REAL250004933116	0	25	-1.0	-53.31	272.69	-1.39	-54.70
CC(=CC(=O)[N-]S(=O)(=O)C1=CSC=N1)C(C)C	REAL250004933117	0	30	-1.0	-53.13	279.08	0.26	-52.87
O=C(CCC1=CON=C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933118	0	26	-1.0	-49.67	267.60	-1.08	-50.75
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C2CCOCC21	REAL250004933119	0	29	-1.0	-56.44	265.75	-0.15	-56.59
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933120	0	28	-1.0	-49.90	267.03	-2.04	-51.94
CC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)=C1CC1	REAL250004933121	0	25	-1.0	-55.00	256.10	0.06	-54.94
CCC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)OC=N1	REAL250004933122	0	26	-1.0	-53.21	265.43	-3.92	-57.13
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)N=CS1	REAL250004933123	0	23	-1.0	-57.82	251.60	-2.25	-60.07
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004933124	0	33	-1.0	-54.15	292.42	0.47	-53.68
CSC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C(C)C	REAL250004933125	0	30	-1.0	-49.79	290.59	0.10	-49.69
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC(F)C1	REAL250004933126	0	24	-1.0	-52.43	244.58	-0.87	-53.30
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CC(C)=N1	REAL250004933127	0	29	-1.0	-52.53	287.22	-0.43	-52.96
CCC(F)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933128	0	23	-1.0	-49.57	239.49	-1.48	-51.05
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004933129	0	30	-1.0	-53.66	272.24	-0.03	-53.69
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933130	0	28	-1.0	-61.05	275.95	-0.63	-61.68
C#CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCC1	REAL250004933131	0	29	-1.0	-54.17	279.71	0.51	-53.66
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC(C#N)C1	REAL250004933132	0	28	-1.0	-49.50	273.30	-0.39	-49.89
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(N2C=CN=N2)CC1	REAL250004933133	0	27	-1.0	-46.24	271.53	-1.48	-47.72
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933134	0	33	-1.0	-52.04	300.00	-0.70	-52.74
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933135	0	27	-1.0	-52.54	271.48	-1.76	-54.30
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCO1	REAL250004933136	0	26	-1.0	-53.13	256.17	-1.62	-54.75
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933137	0	28	-1.0	-56.48	273.88	0.95	-55.53
NC(=O)CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933138	0	24	-1.0	-51.99	249.20	-5.46	-57.45
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933139	0	28	-1.0	-51.72	274.06	-3.77	-55.49
N#CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC12CCC2	REAL250004933140	0	29	-1.0	-50.85	288.83	0.70	-50.15
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC1F	REAL250004933141	0	21	-1.0	-57.00	227.93	-1.41	-58.41
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933142	0	22	-1.0	-51.98	241.53	-3.10	-55.08
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933143	0	30	-1.0	-50.97	283.99	0.42	-50.55
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933144	0	27	-1.0	-58.53	271.48	-1.09	-59.62
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933145	0	29	-1.0	-53.00	290.03	-0.56	-53.56
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC(=O)C1	REAL250004933146	0	29	-1.0	-56.44	275.91	-0.74	-57.18
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933147	0	35	-1.0	-51.38	303.25	1.05	-50.33
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C(F)(F)C12CC2	REAL250004933148	0	25	-1.0	-51.80	267.17	0.14	-51.66
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004933149	0	27	-1.0	-52.85	273.38	-2.39	-55.24
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933150	0	25	-1.0	-53.45	256.76	-0.07	-53.52
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933151	0	26	-1.0	-52.63	262.35	-4.83	-57.46
CN1N=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=C1F	REAL250004933152	0	24	-1.0	-54.23	259.17	-2.27	-56.50
CC1(C)C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1(F)F	REAL250004933153	0	27	-1.0	-50.76	268.58	-0.21	-50.97
O=C([N-]S(=O)(=O)C1=CSC=N1)C(F)CC1CC1	REAL250004933154	0	27	-1.0	-50.18	271.08	0.11	-50.07
O=C([N-]S(=O)(=O)C1=CSC=N1)C1COC(=O)N1	REAL250004933155	0	23	-1.0	-49.95	243.63	-5.67	-55.62
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1COC(=O)N1	REAL250004933156	0	23	-1.0	-49.92	243.59	-5.66	-55.58
CCC(CC(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004933157	0	33	-1.0	-51.69	299.73	1.24	-50.45
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933158	0	28	-1.0	-54.48	272.55	0.65	-53.83
O=C(CCOC1CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933159	0	28	-1.0	-49.02	277.10	-1.43	-50.45
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933160	0	26	-1.0	-53.35	273.51	-0.47	-53.82
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004933161	0	26	-1.0	-49.81	269.26	-4.09	-53.90
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC(F)C1	REAL250004933162	0	27	-1.0	-53.29	263.52	-0.40	-53.69
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004933163	0	33	-1.0	-54.48	294.17	0.78	-53.70
CCSC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933164	0	27	-1.0	-53.01	274.49	-0.40	-53.41
O=C(CC1COCCO1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933165	0	29	-1.0	-55.22	276.21	-2.28	-57.50
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004933166	0	33	-1.0	-52.88	290.52	0.61	-52.27
CC(CC(=O)[N-]S(=O)(=O)C1=CSC=N1)C(F)F	REAL250004933167	0	26	-1.0	-48.81	261.00	-0.70	-49.51
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C(C)C=N1	REAL250004933168	0	29	-1.0	-51.39	281.83	-0.38	-51.77
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=NC(C)=N1	REAL250004933169	0	28	-1.0	-54.47	283.20	-1.40	-55.87
CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=NS1	REAL250004933170	0	23	-1.0	-48.26	251.98	-1.46	-49.72
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933171	0	26	-1.0	-54.71	273.38	-2.13	-56.84
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933172	0	27	-1.0	-53.51	278.95	-1.63	-55.14
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=N1	REAL250004933173	0	25	-1.0	-69.23	273.42	-1.62	-70.85
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=N1	REAL250004933174	0	26	-1.0	-65.21	269.01	-0.74	-65.95
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933175	0	25	-1.0	-49.82	268.96	-1.13	-50.95
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933176	0	29	-1.0	-49.80	276.43	-0.24	-50.04
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933177	0	24	-1.0	-48.82	262.85	-0.44	-49.26
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933178	0	33	-1.0	-52.12	295.35	1.00	-51.12
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933179	0	33	-1.0	-51.15	302.43	1.37	-49.78
C[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004933180	0	33	0.0	-56.64	292.33	0.06	-56.58
C[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004933180	1	33	0.0	-45.38	286.11	0.28	-45.10
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933181	0	33	-1.0	-49.29	293.87	0.70	-48.59
CCC(CC(=O)[N-]S(=O)(=O)C1=CSC=N1)OC	REAL250004933182	0	30	-1.0	-52.27	280.11	-1.02	-53.29
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933183	0	29	-1.0	-46.95	279.07	-0.92	-47.87
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933184	0	30	-1.0	-53.50	283.57	0.51	-52.99
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=N1	REAL250004933185	0	29	-1.0	-59.38	282.33	-0.49	-59.87
CC12CC(C(=O)[N-]S(=O)(=O)C3=CSC=N3)(C1)CO2	REAL250004933186	0	29	-1.0	-50.78	277.73	-1.89	-52.67
O=C([N-]S(=O)(=O)C1=CSC=N1)C12CC(C1)CO2	REAL250004933187	0	26	-1.0	-55.99	255.68	-2.36	-58.35
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1CC=CCC1	REAL250004933188	0	28	-1.0	-51.96	265.14	0.17	-51.79
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933189	0	26	-1.0	-51.57	261.85	-1.10	-52.67
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCC1	REAL250004933190	0	32	-1.0	-54.24	297.17	1.70	-52.54
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(N2C=NC=N2)CC1	REAL250004933191	0	27	-1.0	-46.27	272.63	1.01	-45.26
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004933192	0	33	-1.0	-52.88	299.74	1.00	-51.88
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933193	0	25	-1.0	-50.23	260.85	-1.27	-51.50
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933194	0	27	-1.0	-44.42	268.98	-0.90	-45.32
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933195	0	28	-1.0	-54.40	281.15	1.23	-53.17
CC12CC(C(=O)[N-]S(=O)(=O)C3=CSC=N3)(C1)OC2	REAL250004933196	0	29	-1.0	-55.66	277.11	-1.79	-57.45
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004933197	0	27	-1.0	-49.23	265.44	-0.29	-49.52
CCSCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933198	0	24	-1.0	-51.95	256.05	-0.97	-52.92
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004933199	0	28	-1.0	-56.12	268.47	-0.90	-57.02
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004933200	0	26	-1.0	-56.92	276.10	1.32	-55.60
O=C([N-]S(=O)(=O)C1=CSC=N1)C12CCC(CO1)C2	REAL250004933201	0	29	-1.0	-56.07	271.46	-1.73	-57.80
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC2(CC2F)C1	REAL250004933202	0	28	-1.0	-52.10	276.65	0.48	-51.62
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933203	0	28	-1.0	-49.86	277.10	-0.05	-49.91
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933204	0	31	-1.0	-51.91	283.07	0.93	-50.98
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004933205	0	31	-1.0	-52.05	286.14	0.80	-51.25
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=CSC=N1)C(C)C	REAL250004933206	0	35	-1.0	-51.45	294.65	0.66	-50.79
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933207	0	28	-1.0	-52.72	265.44	0.45	-52.27
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933208	0	29	-1.0	-54.92	281.37	-1.40	-56.32
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933209	0	28	-1.0	-53.71	281.37	0.52	-53.19
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933210	0	28	-1.0	-51.68	267.25	0.26	-51.42
O=C(CCCCCF)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933211	0	29	-1.0	-51.70	282.60	0.17	-51.53
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC(=O)CO1	REAL250004933212	0	24	-1.0	-50.62	250.30	-2.61	-53.23
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933213	0	25	-1.0	-52.40	262.07	-2.85	-55.25
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933214	0	26	-1.0	-52.63	265.59	-2.95	-55.58
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@]12C[C@H]1[C@H](F)C2	REAL250004933215	0	25	-1.0	-56.25	256.77	-0.19	-56.44
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=NC=C(F)C=N1	REAL250004933216	0	22	-1.0	-54.76	246.74	-2.50	-57.26
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)N=N1	REAL250004933217	0	25	-1.0	-53.31	263.52	-3.23	-56.54
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933218	0	31	-1.0	-52.02	284.98	1.14	-50.88
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933219	0	31	-1.0	-56.71	295.37	1.70	-55.01
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CCCOC1	REAL250004933220	0	26	-1.0	-53.19	255.90	-2.06	-55.25
C=CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004933221	0	28	-1.0	-54.66	266.32	0.32	-54.34
O=C([N-]S(=O)(=O)C1=CSC=N1)C12CCC(C1)OC2	REAL250004933222	0	29	-1.0	-51.77	271.20	-1.86	-53.63
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CSC=N3)C[C@H]12	REAL250004933223	0	28	-1.0	-54.58	269.83	0.32	-54.26
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933224	0	27	-1.0	-52.03	276.50	-0.54	-52.57
O=C([N-]S(=O)(=O)C1=CSC=N1)C1COC(=O)O1	REAL250004933225	0	22	-1.0	-50.51	240.14	-1.85	-52.36
CC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CCOC1	REAL250004933226	0	31	-1.0	-52.17	284.49	-1.61	-53.78
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933227	0	24	-1.0	-53.63	244.16	-2.17	-55.80
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004933228	0	28	-1.0	-52.97	264.52	0.24	-52.73
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004933229	0	26	-1.0	-59.41	266.18	-1.09	-60.50
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933230	0	31	-1.0	-56.79	281.67	-0.82	-57.61
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=NN1C	REAL250004933231	0	27	-1.0	-63.08	272.03	-1.73	-64.81
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C2	REAL250004933232	0	32	-1.0	-52.21	300.28	1.40	-50.81
CCCOCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933233	0	33	-1.0	-52.03	310.04	-0.69	-52.72
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CSC=N3)C[C@@H]12	REAL250004933234	0	29	-1.0	-58.51	283.59	-1.30	-59.81
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=C(C2CC2)C=CO1	REAL250004933235	0	28	-1.0	-58.53	278.95	0.18	-58.35
CC1(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCO1	REAL250004933236	0	31	-1.0	-52.30	278.44	-0.51	-52.81
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C2C3CC1C(=O)C32	REAL250004933237	0	28	-1.0	-49.21	272.71	-0.19	-49.40
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933238	0	31	-1.0	-52.03	291.40	1.20	-50.83
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933239	0	35	-1.0	-51.76	307.07	0.93	-50.83
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1CC1(F)F	REAL250004933240	0	21	-1.0	-50.85	233.53	-1.31	-52.16
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1CC1(F)F	REAL250004933241	0	21	-1.0	-51.27	233.21	-1.27	-52.54
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CSC=N3)C[C@@H]12	REAL250004933242	0	28	-1.0	-55.30	271.18	0.36	-54.94
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1CCC(=O)O1	REAL250004933243	0	24	-1.0	-56.66	249.57	-0.91	-57.57
O=C([N-]S(=O)(=O)C1=CSC=N1)C(F)C1CCC1	REAL250004933244	0	27	-1.0	-51.01	264.22	-0.20	-51.21
O=C([N-]S(=O)(=O)C1=CSC=N1)C(F)C1CCOC1	REAL250004933245	0	28	-1.0	-48.74	268.89	-2.19	-50.93
O=C([N-]S(=O)(=O)C1=CSC=N1)C12CC(C1)OC2	REAL250004933246	0	26	-1.0	-50.94	255.44	-2.46	-53.40
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)[C@H]1C	REAL250004933247	0	27	-1.0	-52.13	254.45	-0.34	-52.47
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933248	0	27	-1.0	-51.56	275.51	0.04	-51.52
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933249	0	28	-1.0	-53.98	263.71	-2.35	-56.33
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC=C2CCC2=C1	REAL250004933250	0	28	-1.0	-57.93	276.37	1.49	-56.44
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1C[C@@H]1C(F)F	REAL250004933251	0	24	-1.0	-50.66	248.73	-0.50	-51.16
N#CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC(=O)C1	REAL250004933252	0	24	-1.0	-45.14	260.06	-1.72	-46.86
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933253	0	30	-1.0	-52.03	287.53	-0.22	-52.25
O=C(CC1CCC(=O)C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933254	0	29	-1.0	-54.39	277.50	-0.53	-54.92
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=CCCC1	REAL250004933255	0	31	-1.0	-53.43	281.75	0.55	-52.88
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(C2CCC2)CC1	REAL250004933256	0	31	-1.0	-55.09	283.85	1.00	-54.09
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933257	0	29	-1.0	-50.84	277.02	-0.20	-51.04
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933258	0	23	-1.0	-55.83	246.18	-0.40	-56.23
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933259	0	31	-1.0	-54.33	290.81	-3.79	-58.12
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004933260	0	33	0.0	-58.91	296.35	0.19	-58.72
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933261	0	29	-1.0	-54.11	272.86	-0.53	-54.64
N#CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC2CC2C1	REAL250004933262	0	29	-1.0	-48.49	278.84	0.10	-48.39
C#CCOCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933263	0	23	-1.0	-55.16	251.88	-1.41	-56.57
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933264	0	23	-1.0	-54.56	244.58	-0.31	-54.87
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1CC(=O)N1	REAL250004933265	0	22	-1.0	-49.85	235.98	-5.94	-55.79
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=COC(Cl)=C1	REAL250004933266	0	21	-1.0	-49.77	248.96	-1.39	-51.16
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C2C3CC1CC32	REAL250004933267	0	29	-1.0	-54.95	268.80	0.69	-54.26
O=C(C=CC1CCC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004933268	0	28	-1.0	-53.23	273.51	0.42	-52.81
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CN1C	REAL250004933269	0	28	-1.0	-62.57	277.20	0.11	-62.46
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004933270	0	23	-1.0	-52.90	247.97	-4.52	-57.42
CCN1N=CC(S(=O)(=O)[N-]C(=O)C2CC2)=C1Cl	REAL250004933271	0	28	-1.0	-47.47	277.08	0.57	-46.90
CCN1N=CC(S(=O)(=O)[N-]C(=O)CC(C)C)=C1Cl	REAL250004933272	0	33	-1.0	-45.69	304.82	1.16	-44.53
CCN1N=CC(S(=O)(=O)[N-]C(=O)C2CCC2)=C1Cl	REAL250004933273	0	31	-1.0	-47.31	293.32	1.07	-46.24
CCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL250004933274	0	31	-1.0	-48.41	301.17	0.13	-48.28
CCN1N=CC(S(=O)(=O)[N-]C(=O)C=C(C)C)=C1Cl	REAL250004933275	0	31	-1.0	-47.98	296.02	1.09	-46.89
CCN1N=CC(S(=O)(=O)[N-]C(=O)C2CC2C)=C1Cl	REAL250004933276	0	31	-1.0	-46.70	293.03	1.28	-45.42
CCN1N=CC(S(=O)(=O)[N-]C(=O)CSC)=C1Cl	REAL250004933277	0	28	-1.0	-47.07	289.66	0.22	-46.85
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL250004933278	0	33	-1.0	-46.63	305.27	1.09	-45.54
CCN1N=CC(S(=O)(=O)[N-]C(C)=O)=C1Cl	REAL250004933279	0	24	-1.0	-45.35	246.28	-1.03	-46.38
CCN1N=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C)=C1Cl	REAL250004933280	0	33	-1.0	-46.94	307.03	0.98	-45.96
CCN1N=CC(S(=O)(=O)[N-]C(=O)C(C)C)=C1Cl	REAL250004933281	0	30	-1.0	-46.14	287.14	0.45	-45.69
CCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL250004933282	0	33	-1.0	-46.03	309.59	1.33	-44.70
CCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL250004933283	0	30	-1.0	-45.85	288.10	0.55	-45.30
CCN1N=CC(S(=O)(=O)[N-]C(=O)CC2CC2)=C1Cl	REAL250004933284	0	31	-1.0	-46.38	297.53	1.33	-45.05
CCN1N=CC(S(=O)(=O)[N-]C(=O)C(C)OC)=C1Cl	REAL250004933285	0	31	-1.0	-48.64	299.54	-0.12	-48.76
CCN1N=CC(S(=O)(=O)[N-]C(=O)C(C)OC)=C1Cl	REAL250004933286	0	31	-1.0	-48.64	299.54	-0.12	-48.76
C=CCCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL250004933287	0	31	-1.0	-45.67	300.91	1.11	-44.56
CCC=CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL250004933288	0	31	-1.0	-48.11	301.27	1.15	-46.96
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL250004933289	0	31	-1.0	-49.11	297.03	1.15	-47.96
CCN1N=CC(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1Cl	REAL250004933290	0	31	-1.0	-47.92	296.81	1.24	-46.68
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1Cl	REAL250004933291	0	31	-1.0	-47.84	298.49	1.24	-46.60
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1Cl	REAL250004933292	0	31	-1.0	-47.82	298.49	1.24	-46.58
CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL250004933293	0	27	-1.0	-45.69	266.60	-0.21	-45.90
CCN1N=CC(S(=O)(=O)[N-]C(=O)C2(F)CC2)=C1Cl	REAL250004933294	0	28	-1.0	-45.81	283.75	0.62	-45.19
CCN1N=CC(S(=O)(=O)[N-]C(=O)C(C)CF)=C1Cl	REAL250004933295	0	30	-1.0	-41.78	292.93	0.56	-41.22
CCC(F)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL250004933296	0	30	-1.0	-45.07	294.57	0.59	-44.48
CCN1N=CC(S(=O)(=O)[N-]C(=O)C2CC2F)=C1Cl	REAL250004933297	0	28	-1.0	-51.55	283.32	0.63	-50.92
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1Cl	REAL250004933298	0	31	-1.0	-47.84	298.49	1.24	-46.60
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)=C1Cl	REAL250004933299	0	31	-1.0	-48.67	299.54	-0.13	-48.80
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=C(Cl)O2)C1	REAL250004933300	0	28	-1.0	-47.12	282.87	-1.78	-48.90
COC1CN(S(=O)(=O)[N-]C(=O)C2CCOCC2)C1	REAL250004933301	0	35	-1.0	-48.47	298.93	-2.64	-51.11
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=C2)C1	REAL250004933302	0	32	-1.0	-49.77	304.15	-0.00	-49.77
COC1CN(S(=O)(=O)[N-]C(=O)CC2CCCCC2)C1	REAL250004933303	0	40	-1.0	-48.26	325.58	0.59	-47.67
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)C=C2)C1	REAL250004933304	0	37	-1.0	-49.04	327.14	0.98	-48.06
COC1CN(S(=O)(=O)[N-]C(=O)C2CC3CCC2C3)C1	REAL250004933305	0	38	-1.0	-50.41	311.59	0.16	-50.25
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2)C1	REAL250004933306	0	31	-1.0	-46.64	289.76	-0.21	-46.85
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C1	REAL250004933307	0	30	-1.0	-49.49	278.37	-2.07	-51.56
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CC=CS2)C1	REAL250004933308	0	31	-1.0	-47.45	295.97	-0.58	-48.03
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C1	REAL250004933309	0	28	-1.0	-52.08	265.79	-2.39	-54.47
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)C=CS2)C1	REAL250004933310	0	31	-1.0	-50.50	291.49	-0.68	-51.18
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=C(C)S2)C1	REAL250004933311	0	31	-1.0	-51.21	296.36	-0.66	-51.87
COC1CN(S(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)C1	REAL250004933312	0	32	-1.0	-51.84	298.32	-1.00	-52.84
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2F)C1	REAL250004933313	0	31	-1.0	-56.28	287.95	-0.20	-56.48
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C1	REAL250004933314	0	31	-1.0	-52.50	283.37	-0.28	-52.78
COC1CN(S(=O)(=O)[N-]C(=O)CC(C)C)C1	REAL250004933315	0	33	-1.0	-47.05	283.96	-1.31	-48.36
COC1CN(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2)C1	REAL250004933316	0	37	-1.0	-47.93	327.14	1.11	-46.82
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCCC2)C1	REAL250004933317	0	37	-1.0	-48.85	307.90	-0.13	-48.98
CCCCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933318	0	36	-1.0	-47.10	310.23	-0.35	-47.45
COC1CN(S(=O)(=O)[N-]C(=O)C2=CSC=C2)C1	REAL250004933319	0	28	-1.0	-51.44	274.56	-1.43	-52.87
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)C1	REAL250004933320	0	31	-1.0	-51.10	284.14	-1.59	-52.69
COC1CN(S(=O)(=O)[N-]C(=O)CC2C=CCC2)C1	REAL250004933321	0	35	-1.0	-49.44	301.35	-0.14	-49.58
COC1CN(S(=O)(=O)[N-]C(=O)C2=COC=C2)C1	REAL250004933322	0	28	-1.0	-51.69	266.05	-2.50	-54.19
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=C(C#N)C=C2)C1	REAL250004933323	0	32	-1.0	-46.23	304.17	0.12	-46.11
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCC2)C1	REAL250004933324	0	34	-1.0	-48.84	288.79	-0.80	-49.64
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C)C1	REAL250004933325	0	34	-1.0	-51.65	299.41	0.38	-51.27
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=C2C)C1	REAL250004933326	0	37	-1.0	-52.13	320.79	1.05	-51.08
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C)=C2)C1	REAL250004933327	0	37	-1.0	-53.69	326.21	1.04	-52.65
COC1CN(S(=O)(=O)[N-]C(=O)CCC2CCCC2)C1	REAL250004933328	0	40	-1.0	-47.60	331.43	0.70	-46.90
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2)C1	REAL250004933329	0	31	-1.0	-50.22	289.81	-0.21	-50.43
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C1	REAL250004933330	0	28	-1.0	-50.62	274.58	-1.36	-51.98
COC1CN(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C1	REAL250004933331	0	36	-1.0	-46.05	298.93	-0.79	-46.84
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=C2)C1	REAL250004933332	0	34	-1.0	-51.90	303.34	-2.12	-54.02
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=N2)C1	REAL250004933333	0	33	-1.0	-56.34	300.84	-1.58	-57.92
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)C=C1	REAL250004933334	0	37	-1.0	-52.09	326.25	1.16	-50.93
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2C)C1	REAL250004933335	0	37	-1.0	-51.76	320.81	1.06	-50.70
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2)C1	REAL250004933336	0	34	-1.0	-52.86	304.72	0.28	-52.58
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(C)=C2)C1	REAL250004933337	0	37	-1.0	-53.76	321.77	0.92	-52.84
CCOCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933338	0	31	-1.0	-49.58	280.31	-2.33	-51.91
COC1CN(S(=O)(=O)[N-]C(=O)CCC(C)C)C1	REAL250004933339	0	36	-1.0	-47.39	306.30	-0.61	-48.00
COC1CN(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)C1	REAL250004933340	0	31	-1.0	-51.22	287.80	-2.61	-53.83
COC1CN(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C1	REAL250004933341	0	35	-1.0	-48.33	299.76	-0.24	-48.57
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=C2)C1	REAL250004933342	0	34	-1.0	-51.52	306.05	-0.76	-52.28
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2C)C1	REAL250004933343	0	37	-1.0	-49.24	322.51	0.80	-48.44
COC1CN(S(=O)(=O)[N-]C(=O)CSCC#N)C1	REAL250004933344	0	29	-1.0	-50.10	289.61	-1.61	-51.71
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)C1	REAL250004933345	0	32	-1.0	-52.43	287.47	-0.44	-52.87
COC(=O)NCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933346	0	32	-1.0	-43.95	295.23	-5.58	-49.53
COC1CN(S(=O)(=O)[N-]C(=O)C(C)SC)C1	REAL250004933347	0	31	-1.0	-49.31	287.24	-1.68	-50.99
CCSCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933348	0	34	-1.0	-45.42	311.93	-0.55	-45.97
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)O1	REAL250004933349	0	34	-1.0	-52.57	309.22	-0.78	-53.35
CCC1=NNC(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)=C1	REAL250004933350	0	34	-1.0	-46.05	307.91	-2.68	-48.73
COC1CN(S(=O)(=O)[N-]C(=O)CCC2CCCO2)C1	REAL250004933351	0	38	-1.0	-49.42	323.65	-1.58	-51.00
COC1CN(S(=O)(=O)[N-]C(=O)C2COCCO2)C1	REAL250004933352	0	33	-1.0	-48.90	290.88	-3.29	-52.19
COC1CN(S(=O)(=O)[N-]C(=O)CCC(C)(F)F)C1	REAL250004933353	0	33	-1.0	-45.79	299.85	-0.99	-46.78
COCCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933354	0	34	-1.0	-48.74	300.90	-2.84	-51.58
CCOC(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933355	0	34	-1.0	-50.33	300.29	-1.60	-51.93
CCOCCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933356	0	37	-1.0	-48.72	322.75	-1.87	-50.59
COC1CN(S(=O)(=O)[N-]C(=O)CCOC(C)C)C1	REAL250004933357	0	37	-1.0	-45.81	321.53	-1.89	-47.70
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933358	0	35	-1.0	-53.51	315.98	-2.69	-56.20
COC1CN(S(=O)(=O)[N-]C(=O)C2=CNC=C2C)C1	REAL250004933359	0	32	-1.0	-56.90	288.75	-1.82	-58.72
COC1CN(S(=O)(=O)[N-]C(=O)COCC2CC2)C1	REAL250004933360	0	35	-1.0	-50.08	311.98	-0.75	-50.83
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=C2)C1	REAL250004933361	0	34	-1.0	-52.63	304.76	0.40	-52.23
COC1CN(S(=O)(=O)[N-]C(=O)CC2CCCC2)C1	REAL250004933362	0	37	-1.0	-48.22	308.93	-0.04	-48.26
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=CC(C)=C2C)C1	REAL250004933363	0	37	-1.0	-51.97	316.80	0.84	-51.13
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CSC=C2)C1	REAL250004933364	0	31	-1.0	-47.04	295.73	-0.75	-47.79
CCCCC(CC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933365	0	42	-1.0	-47.63	343.53	1.32	-46.31
CCC(CC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933366	0	36	-1.0	-47.13	300.26	-0.11	-47.24
CCCCCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933367	0	39	-1.0	-47.07	331.72	0.43	-46.64
COC1CN(S(=O)(=O)[N-]C(=O)CCNC(C)=O)C1	REAL250004933368	0	34	-1.0	-54.20	306.24	-4.35	-58.55
COC1CN(S(=O)(=O)[N-]C(=O)CC2CCCO2)C1	REAL250004933369	0	35	-1.0	-52.94	301.79	-1.69	-54.63
COCCSCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933370	0	35	-1.0	-46.96	323.93	-2.28	-49.24
CCOC1CC1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933371	0	35	-1.0	-47.02	311.79	-2.09	-49.11
COC1CN(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2C)C1	REAL250004933372	0	32	-1.0	-43.78	289.78	-1.63	-45.41
COC1CN(S(=O)(=O)[N-]C(=O)C(C)NC(C)=O)C1	REAL250004933373	0	34	-1.0	-46.31	304.67	-4.16	-50.47
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=C(C)O2)C1	REAL250004933374	0	31	-1.0	-52.70	287.73	-1.57	-54.27
C=CCSCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933375	0	32	-1.0	-48.32	303.07	-0.79	-49.11
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)C1	REAL250004933376	0	31	-1.0	-52.13	283.69	-1.71	-53.84
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N2C)C1	REAL250004933377	0	35	-1.0	-53.30	307.54	-0.03	-53.33
COC1CN(S(=O)(=O)[N-]C(=O)CCC2=CC=CO2)C1	REAL250004933378	0	34	-1.0	-47.55	307.89	-0.77	-48.32
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)ON=C2C)C1	REAL250004933379	0	33	-1.0	-47.01	304.50	-1.55	-48.56
COC1CN(S(=O)(=O)[N-]C(=O)COC2CCCC2)C1	REAL250004933380	0	38	-1.0	-50.51	324.99	-0.26	-50.77
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933381	0	37	-1.0	-45.98	325.26	-3.35	-49.33
COC1CN(S(=O)(=O)[N-]C(=O)CCN2C=CC=N2)C1	REAL250004933382	0	34	-1.0	-47.34	308.13	-1.72	-49.06
COC1CN(S(=O)(=O)[N-]C(=O)CN(C)C(C)=O)C1	REAL250004933383	0	34	-1.0	-55.51	303.59	-2.60	-58.11
COC1CN(S(=O)(=O)[N-]C(=O)CSC(C)C)C1	REAL250004933384	0	34	-1.0	-48.70	308.53	-0.72	-49.42
CCCCSCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933385	0	37	-1.0	-47.95	333.26	0.23	-47.72
COC1CN(S(=O)(=O)[N-]C(=O)CSC)C1	REAL250004933386	0	28	-1.0	-48.20	268.79	-2.25	-50.45
CCC(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933387	0	33	-1.0	-47.94	284.40	-1.38	-49.32
COC1CN(S(=O)(=O)[N-]C(=O)CCSC)C1	REAL250004933388	0	31	-1.0	-45.31	290.46	-1.44	-46.75
COC1CN(S(=O)(=O)[N-]C(=O)CSC(C)(C)C)C1	REAL250004933389	0	37	-1.0	-49.11	325.13	-0.24	-49.35
COC1CN(S(=O)(=O)[N-]C(=O)C(C)(C)C)C1	REAL250004933390	0	33	-1.0	-48.24	286.16	-1.48	-49.72
CCCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933391	0	33	-1.0	-47.24	288.73	-1.13	-48.37
CCCCCCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933392	0	42	-1.0	-46.92	353.22	1.21	-45.71
CCCSCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933393	0	34	-1.0	-48.16	311.76	-0.55	-48.71
COC1CN(S(=O)(=O)[N-]C(=O)C=C(C)C2CC2)C1	REAL250004933394	0	35	-1.0	-49.60	303.33	0.07	-49.53
COC1CN(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C1	REAL250004933395	0	35	-1.0	-50.98	301.13	-0.17	-51.15
COC(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933396	0	31	-1.0	-49.82	278.44	-2.55	-52.37
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC(C)=NN2C)C1	REAL250004933397	0	34	-1.0	-47.47	304.27	-1.56	-49.03
CCOC(CC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933398	0	37	-1.0	-50.45	321.60	-0.79	-51.24
COC1CN(S(=O)(=O)[N-]C(=O)C(C)OCC(C)C)C1	REAL250004933399	0	40	-1.0	-50.60	341.89	-0.12	-50.72
CCCC(C)=CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933400	0	37	-1.0	-49.16	318.40	0.18	-48.98
COC1CN(S(=O)(=O)[N-]C(=O)CS(C)(=O)=O)C1	REAL250004933401	0	30	-1.0	-62.02	287.26	-5.63	-67.65
COC1CN(S(=O)(=O)[N-]C(=O)C(C)OCC2CC2)C1	REAL250004933402	0	38	-1.0	-50.87	332.20	-0.06	-50.93
COC(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933403	0	31	-1.0	-49.82	278.44	-2.55	-52.37
COC1CN(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)C1	REAL250004933404	0	37	-1.0	-47.10	313.79	0.16	-46.94
COC1CN(S(=O)(=O)[N-]C(=O)COC(C)C)C1	REAL250004933405	0	34	-1.0	-49.92	300.58	-1.59	-51.51
C=CCCOCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933406	0	35	-1.0	-49.28	314.62	-0.96	-50.24
COCCOCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933407	0	38	-1.0	-47.62	334.88	-3.38	-51.00
COC1CN(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C1	REAL250004933408	0	32	-1.0	-44.71	286.30	-5.10	-49.81
CCCOCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933409	0	34	-1.0	-49.51	301.80	-1.53	-51.04
CCCCOC(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933410	0	40	-1.0	-50.13	343.29	-0.03	-50.16
COC1CN(S(=O)(=O)[N-]C(=O)COCCC(C)C)C1	REAL250004933411	0	40	-1.0	-49.38	340.87	-0.24	-49.62
COCCCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933412	0	37	-1.0	-46.85	322.40	-2.06	-48.91
C=CCCOC(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933413	0	38	-1.0	-50.17	334.60	-0.25	-50.42
COC1CN(S(=O)(=O)[N-]C(=O)C2=CN=C(C)S2)C1	REAL250004933414	0	30	-1.0	-49.68	291.49	-2.51	-52.19
CCC(OC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933415	0	34	-1.0	-50.22	295.34	-1.91	-52.13
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)C1	REAL250004933416	0	31	-1.0	-46.61	282.33	-2.13	-48.74
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=C2)C1	REAL250004933417	0	34	-1.0	-50.71	308.55	-1.90	-52.61
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CC=CC(C)=C2)C1	REAL250004933418	0	37	-1.0	-49.07	327.12	0.88	-48.19
CCC(C)(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933419	0	36	-1.0	-49.07	300.39	-0.99	-50.06
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCCCC2)C1	REAL250004933420	0	40	-1.0	-49.03	319.04	0.35	-48.68
COC(C)CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933421	0	34	-1.0	-49.22	298.54	-2.05	-51.27
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CCOCC2)C1	REAL250004933422	0	38	-1.0	-48.25	312.77	-2.14	-50.39
CCCC(C)CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933423	0	39	-1.0	-47.02	323.68	0.11	-46.91
COC1CN(S(=O)(=O)[N-]C(=O)CC(C)CC(C)C)C1	REAL250004933424	0	42	-1.0	-47.19	341.08	0.64	-46.55
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCOC2)C1	REAL250004933425	0	35	-1.0	-46.34	298.86	-2.64	-48.98
COC1CN(S(=O)(=O)[N-]C(=O)C2=CSC=N2)C1	REAL250004933426	0	27	-1.0	-54.22	269.07	-3.48	-57.70
CCC=C(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933427	0	34	-1.0	-50.57	296.13	-0.56	-51.13
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)OC=N2)C1	REAL250004933428	0	30	-1.0	-53.31	278.61	-5.05	-58.36
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)C1	REAL250004933429	0	37	-1.0	-50.10	308.13	-0.28	-50.38
COC1CN(S(=O)(=O)[N-]C(=O)C2=COC=N2)C1	REAL250004933430	0	27	-1.0	-53.24	260.65	-5.88	-59.12
COC(=O)NCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933431	0	35	-1.0	-50.01	317.36	-4.95	-54.96
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CCCCC2)C1	REAL250004933432	0	38	-1.0	-48.66	321.63	0.53	-48.13
COC1CN(S(=O)(=O)[N-]C(=O)CCCC(C)(C)C)C1	REAL250004933433	0	42	-1.0	-47.53	343.96	0.56	-46.97
CCC(CC(=O)[N-]S(=O)(=O)N1CC(OC)C1)C(C)C	REAL250004933434	0	42	-1.0	-47.97	329.55	0.25	-47.72
COCC(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933435	0	34	-1.0	-45.61	299.11	-2.92	-48.53
C=CCOCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933436	0	32	-1.0	-49.77	293.21	-1.76	-51.53
COC1CN(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2C)C1	REAL250004933437	0	34	-1.0	-51.91	305.93	-2.00	-53.91
CCN1C=C(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)C=N1	REAL250004933438	0	34	-1.0	-51.19	309.32	-1.74	-52.93
CCCCOCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933439	0	37	-1.0	-49.37	323.30	-0.75	-50.12
COC1CN(S(=O)(=O)[N-]C(=O)CC2CCOCC2)C1	REAL250004933440	0	38	-1.0	-46.99	316.64	-1.80	-48.79
COC1CN(S(=O)(=O)[N-]C(=O)C(C)CSC)C1	REAL250004933441	0	34	-1.0	-45.66	308.87	-0.88	-46.54
COC1CN(S(=O)(=O)[N-]C(=O)C2CC3=CC=CC=C32)C1	REAL250004933442	0	35	-1.0	-50.58	310.83	0.86	-49.72
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCC(C)C2)C1	REAL250004933443	0	40	-1.0	-49.15	328.77	0.48	-48.67
COC1CN(S(=O)(=O)[N-]C(=O)CCC2CC2)C1	REAL250004933444	0	34	-1.0	-47.27	298.84	-0.34	-47.61
COC1CN(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C1	REAL250004933445	0	36	-1.0	-47.39	300.26	-0.91	-48.30
COC1CN(S(=O)(=O)[N-]C(=O)C2CCSCC2)C1	REAL250004933446	0	35	-1.0	-45.96	307.29	-0.40	-46.36
COC1CN(S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C)C1	REAL250004933447	0	39	-1.0	-46.83	312.21	-0.45	-47.28
COC1CN(S(=O)(=O)[N-]C(=O)C(C)(C)OC)C1	REAL250004933448	0	34	-1.0	-51.19	292.18	-2.15	-53.34
COC1CN(S(=O)(=O)[N-]C(=O)C2CC3CCC2O3)C1	REAL250004933449	0	36	-1.0	-53.16	303.94	-2.23	-55.39
CCCC(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933450	0	36	-1.0	-48.10	305.90	-0.62	-48.72
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)N=N2)C1	REAL250004933451	0	33	-1.0	-54.57	299.35	-3.58	-58.15
COC1CN(S(=O)(=O)[N-]C(=O)CCC(C)(C)C)C1	REAL250004933452	0	39	-1.0	-47.65	322.46	-0.22	-47.87
COC1CN(S(=O)(=O)[N-]C(=O)C2CC=CC2)C1	REAL250004933453	0	32	-1.0	-48.28	281.29	-0.90	-49.18
CCC1=C(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)N=CO1	REAL250004933454	0	33	-1.0	-53.05	300.06	-4.37	-57.42
COC1CN(S(=O)(=O)[N-]C(=O)CCCCSC)C1	REAL250004933455	0	37	-1.0	-46.58	333.46	0.11	-46.47
COC1CN(S(=O)(=O)[N-]C(=O)CC2CCOC2)C1	REAL250004933456	0	35	-1.0	-47.79	299.95	-2.62	-50.41
COC1CN(S(=O)(=O)[N-]C(=O)C2CCC(C)CC2)C1	REAL250004933457	0	40	-1.0	-49.58	322.18	0.22	-49.36
COC1CN(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CO2)C1	REAL250004933458	0	34	-1.0	-50.82	306.58	-0.50	-51.32
COC1CN(S(=O)(=O)[N-]C(=O)CC2CCC2)C1	REAL250004933459	0	34	-1.0	-48.07	293.63	-0.61	-48.68
CCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933460	0	39	-1.0	-46.18	313.15	-0.30	-46.48
COC1CN(S(=O)(=O)[N-]C(=O)C2=CN=CC=C2C)C1	REAL250004933461	0	33	-1.0	-49.13	294.61	-1.38	-50.51
COC1CN(S(=O)(=O)[N-]C(=O)C(C)C2CCCC2)C1	REAL250004933462	0	40	-1.0	-49.38	327.10	0.45	-48.93
CCC1(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)CC1	REAL250004933463	0	34	-1.0	-50.26	297.02	-0.57	-50.83
COC1CN(S(=O)(=O)[N-]C(=O)C2=CSC=C2C)C1	REAL250004933464	0	31	-1.0	-50.64	291.45	-0.74	-51.38
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C)O2)C1	REAL250004933465	0	34	-1.0	-53.37	305.62	-0.88	-54.25
COC1CN(S(=O)(=O)[N-]C(=O)CCC2CCC2)C1	REAL250004933466	0	37	-1.0	-47.52	315.46	0.17	-47.35
C=CCOCCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933467	0	38	-1.0	-48.87	335.66	-1.30	-50.17
COC1CN(S(=O)(=O)[N-]C(=O)C2=COCC2)C1	REAL250004933468	0	30	-1.0	-49.84	273.49	-2.81	-52.65
COC1CN(S(=O)(=O)[N-]C(=O)CCC(F)(F)F)C1	REAL250004933469	0	30	-1.0	-42.39	285.36	-1.52	-43.91
COC1CN(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C1	REAL250004933470	0	34	-1.0	-47.76	296.23	-0.54	-48.30
COC1CN(S(=O)(=O)[N-]C(=O)CCC2=COC=C2)C1	REAL250004933471	0	34	-1.0	-48.39	307.88	-0.94	-49.33
COC1CN(S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C)C1	REAL250004933472	0	42	-1.0	-49.45	332.67	0.23	-49.22
COC1CN(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2C)C1	REAL250004933473	0	33	-1.0	-54.88	295.17	-1.61	-56.49
CCC1(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)CCC1	REAL250004933474	0	37	-1.0	-50.82	309.50	-0.38	-51.20
COC1CN(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(C)C)C1	REAL250004933475	0	40	-1.0	-49.99	328.27	0.44	-49.55
CCOCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933476	0	34	-1.0	-45.43	301.26	-2.64	-48.07
COC1CN(S(=O)(=O)[N-]C(=O)CCC2CCOC2)C1	REAL250004933477	0	38	-1.0	-48.82	321.18	-1.89	-50.71
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C1	REAL250004933478	0	34	-1.0	-49.46	291.03	-0.98	-50.44
C=CCCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933479	0	34	-1.0	-47.17	301.54	-0.57	-47.74
COC1CN(S(=O)(=O)[N-]C(=O)COC2CCOC2)C1	REAL250004933480	0	36	-1.0	-49.20	315.73	-2.89	-52.09
COC1CN(S(=O)(=O)[N-]C(=O)C2CC23CCCC3)C1	REAL250004933481	0	38	-1.0	-50.33	318.78	0.63	-49.70
COC1CN(S(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)C1	REAL250004933482	0	31	-1.0	-43.61	285.71	-1.22	-44.83
CCCC1(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)CC1	REAL250004933483	0	37	-1.0	-51.30	320.15	0.06	-51.24
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933484	0	42	-1.0	-50.93	332.25	-0.03	-50.96
COC1CN(S(=O)(=O)[N-]C(=O)C2=CCCC2)C1	REAL250004933485	0	32	-1.0	-51.11	283.74	-0.88	-51.99
COC1CN(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)C1	REAL250004933486	0	32	-1.0	-57.21	292.57	-0.78	-57.99
COC1CN(S(=O)(=O)[N-]C(=O)C=C2CCC2)C1	REAL250004933487	0	32	-1.0	-51.12	284.92	-0.68	-51.80
COC1CN(S(=O)(=O)[N-]C(=O)CC2CCCCO2)C1	REAL250004933488	0	38	-1.0	-51.41	319.87	-0.74	-52.15
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CCCO2)C1	REAL250004933489	0	35	-1.0	-51.45	300.43	-2.51	-53.96
CCC1(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)COC1	REAL250004933490	0	35	-1.0	-49.93	300.95	-2.76	-52.69
COCC(C)CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933491	0	37	-1.0	-48.14	316.89	-2.19	-50.33
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CC=CN=C2)C1	REAL250004933492	0	33	-1.0	-48.57	300.57	-1.48	-50.05
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933493	0	37	-1.0	-51.45	317.65	1.13	-50.32
COC1CN(S(=O)(=O)[N-]C(=O)C2CCNC(=O)C2)C1	REAL250004933494	0	35	-1.0	-48.34	304.76	-4.12	-52.46
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2C)C1	REAL250004933495	0	33	-1.0	-48.88	294.66	-1.43	-50.31
CCC1(C)CC1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933496	0	37	-1.0	-49.93	309.92	-0.09	-50.02
COC1CN(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C1	REAL250004933497	0	35	-1.0	-50.16	303.59	0.04	-50.12
CCC(CC)CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933498	0	39	-1.0	-47.83	320.22	-0.04	-47.87
COC1CN(S(=O)(=O)[N-]C(=O)C2=CN=CC(F)=C2)C1	REAL250004933499	0	30	-1.0	-44.90	284.79	-2.01	-46.91
CCCC1(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)CCC1	REAL250004933500	0	40	-1.0	-51.53	331.20	0.36	-51.17
CCC(=CC(=O)[N-]S(=O)(=O)N1CC(OC)C1)CC	REAL250004933501	0	37	-1.0	-49.24	315.50	0.12	-49.12
COC1CN(S(=O)(=O)[N-]C(=O)C2=CN=CC(C)=C2)C1	REAL250004933502	0	33	-1.0	-49.89	299.82	-1.43	-51.32
COC1CN(S(=O)(=O)[N-]C(=O)CC2CCC(C)C2)C1	REAL250004933503	0	40	-1.0	-48.00	329.48	0.58	-47.42
COC1CN(S(=O)(=O)[N-]C(=O)C=C2CCC(C)C2)C1	REAL250004933504	0	38	-1.0	-50.57	322.01	0.46	-50.11
COC1CN(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)C1	REAL250004933505	0	37	-1.0	-50.78	309.99	-0.22	-51.00
COC1CN(S(=O)(=O)[N-]C(=O)C2CCSC2)C1	REAL250004933506	0	32	-1.0	-43.77	289.58	-1.21	-44.98
COC1CN(S(=O)(=O)[N-]C(=O)CCC2=NN=CN2)C1	REAL250004933507	0	33	-1.0	-51.53	301.14	-1.48	-53.01
COC1CN(S(=O)(=O)[N-]C(=O)CCC2=NNC=N2)C1	REAL250004933507	1	33	-1.0	-53.16	301.75	-1.87	-55.03
COC1CN(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C1	REAL250004933508	0	34	-1.0	-48.71	293.41	-0.85	-49.56
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)O2)C1	REAL250004933509	0	34	-1.0	-53.65	307.32	-0.96	-54.61
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933510	0	36	-1.0	-45.60	317.53	-1.37	-46.97
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933511	0	38	-1.0	-47.08	329.92	0.83	-46.25
COC1CN(S(=O)(=O)[N-]C(=O)C=CSC)C1	REAL250004933512	0	29	-1.0	-48.70	281.38	-1.76	-50.46
CCC1CCC(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)O1	REAL250004933513	0	38	-1.0	-52.61	324.04	-0.50	-53.11
CCC1(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)CCCC1	REAL250004933514	0	40	-1.0	-49.57	322.49	0.99	-48.58
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933515	0	36	-1.0	-55.20	313.42	-0.77	-55.97
COC1CN(S(=O)(=O)[N-]C(=O)C(C2CC2)C2CC2)C1	REAL250004933516	0	38	-1.0	-48.79	324.75	1.36	-47.43
COC1CN(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C1	REAL250004933517	0	34	-1.0	-48.69	292.83	-0.76	-49.45
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C=N2)C1	REAL250004933518	0	33	-1.0	-55.49	300.68	-1.54	-57.03
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)O2)C1	REAL250004933519	0	34	-1.0	-50.59	308.41	-0.74	-51.33
CCCC(C(=O)[N-]S(=O)(=O)N1CC(OC)C1)C(C)C	REAL250004933520	0	42	-1.0	-47.55	337.90	1.22	-46.33
CCCC(CCC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933521	0	42	-1.0	-47.74	343.47	1.40	-46.34
COC1CN(S(=O)(=O)[N-]C(=O)C2SCCS2)C1	REAL250004933522	0	30	-1.0	-50.53	290.61	-0.94	-51.47
COCC(C)(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933523	0	37	-1.0	-46.19	317.76	-2.28	-48.47
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C1	REAL250004933524	0	31	-1.0	-49.50	286.49	-1.56	-51.06
COC1CN(S(=O)(=O)[N-]C(=O)CC(C)SC)C1	REAL250004933525	0	34	-1.0	-49.63	306.28	-0.87	-50.50
COCCC1(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)CC1	REAL250004933526	0	38	-1.0	-50.04	332.32	-1.65	-51.69
CCC(SC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933527	0	34	-1.0	-49.70	305.61	-0.74	-50.44
COC1CN(S(=O)(=O)[N-]C(=O)COC2(C)CCC2)C1	REAL250004933528	0	38	-1.0	-51.32	322.92	-0.52	-51.84
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCCO2)C1	REAL250004933529	0	35	-1.0	-51.51	300.01	-1.29	-52.80
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)CCC2)C1	REAL250004933530	0	35	-1.0	-51.48	301.98	-0.17	-51.65
CCC(C)OCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933531	0	37	-1.0	-50.32	321.35	-0.79	-51.11
COC1CN(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C1	REAL250004933532	0	34	-1.0	-48.92	292.86	-0.68	-49.60
COC1CN(S(=O)(=O)[N-]C(=O)C23CCC(CC2)C3)C1	REAL250004933533	0	38	-1.0	-51.33	314.27	0.12	-51.21
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCCS2)C1	REAL250004933534	0	35	-1.0	-51.15	308.70	-0.39	-51.54
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)COC2)C1	REAL250004933535	0	32	-1.0	-45.17	283.00	-3.56	-48.73
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCC2C)C1	REAL250004933536	0	37	-1.0	-49.79	309.57	-0.19	-49.98
COCCCOCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933537	0	38	-1.0	-51.13	335.48	-2.46	-53.59
COC1CN(S(=O)(=O)[N-]C(=O)COC(C)(C)C)C1	REAL250004933538	0	37	-1.0	-50.55	314.61	-1.20	-51.75
COCCCC(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933539	0	40	-1.0	-47.42	339.57	-1.55	-48.97
COC1CN(S(=O)(=O)[N-]C(=O)CCC(C)SC)C1	REAL250004933540	0	37	-1.0	-48.70	328.20	-0.14	-48.84
C#CCCCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933541	0	35	-1.0	-47.28	316.01	0.17	-47.11
COCC1(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)CC1	REAL250004933542	0	35	-1.0	-52.39	306.74	-1.57	-53.96
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)N=CO2)C1	REAL250004933543	0	30	-1.0	-49.21	278.47	-5.07	-54.28
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(C)O2)C1	REAL250004933544	0	33	-1.0	-50.07	300.49	-4.33	-54.40
COC1CN(S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl)C1	REAL250004933545	0	27	-1.0	-41.68	277.56	-1.52	-43.20
COC1CN(S(=O)(=O)[N-]C(=O)CCC2=CC=CN=C2)C1	REAL250004933546	0	36	-1.0	-47.70	321.97	-0.67	-48.37
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933547	0	35	-1.0	-44.65	315.82	-4.69	-49.34
COC1CN(S(=O)(=O)[N-]C(=O)C(C)=C2CCCC2)C1	REAL250004933548	0	38	-1.0	-52.20	319.10	0.70	-51.50
COC1CN(S(=O)(=O)[N-]C(=O)CCC2=CC=NC=C2)C1	REAL250004933549	0	36	-1.0	-46.76	322.01	-0.65	-47.41
COC1CN(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)C1	REAL250004933550	0	36	-1.0	-50.76	321.32	-0.66	-51.42
C#CCOCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933551	0	33	-1.0	-46.38	307.04	-2.09	-48.47
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933552	0	42	-1.0	-48.71	333.76	0.30	-48.41
COC1CN(S(=O)(=O)[N-]C(=O)C2CCOC(C)C2)C1	REAL250004933553	0	38	-1.0	-48.30	320.08	-1.89	-50.19
COC1CN(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)C1	REAL250004933554	0	37	-1.0	-49.10	309.43	-0.17	-49.27
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=[N+]([O-])C=C2)C1	REAL250004933555	0	31	-1.0	-47.39	290.78	-1.67	-49.06
COC1CN(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C1	REAL250004933556	0	29	-1.0	-44.33	273.27	-2.27	-46.60
CCC(C)(CC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933557	0	39	-1.0	-50.01	316.32	-0.52	-50.53
COC1CN(S(=O)(=O)[N-]C(=O)C2CC23CCOC3)C1	REAL250004933558	0	36	-1.0	-47.40	309.63	-2.04	-49.44
COC1CN(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C1	REAL250004933559	0	33	-1.0	-50.23	290.44	-2.48	-52.71
COC(=O)C1(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)CC1	REAL250004933560	0	34	-1.0	-47.92	308.81	-0.96	-48.88
CC#CCCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933561	0	35	-1.0	-49.58	316.34	0.35	-49.23
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CCOC2)C1	REAL250004933562	0	35	-1.0	-46.06	299.28	-2.89	-48.95
COC1CN(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C1	REAL250004933563	0	35	-1.0	-49.01	299.41	-0.24	-49.25
COC1CN(S(=O)(=O)[N-]C(=O)CN2CCOCC2)C1	REAL250004933564	0	37	-1.0	-47.61	312.24	-4.69	-52.30
COC1CN(S(=O)(=O)[N-]C(=O)C2(OC)CCC2)C1	REAL250004933565	0	35	-1.0	-48.87	301.15	-2.60	-51.47
COC1CN(S(=O)(=O)[N-]C(=O)CNC(C)=O)C1	REAL250004933566	0	31	-1.0	-45.73	284.39	-4.99	-50.72
COC1CN(S(=O)(=O)[N-]C(=O)C2=CSN=C2C)C1	REAL250004933567	0	30	-1.0	-44.38	285.49	-2.10	-46.48
COC1CN(S(=O)(=O)[N-]C(=O)C2COCCN2C)C1	REAL250004933568	0	37	-1.0	-48.01	312.41	-5.00	-53.01
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CCCOC2)C1	REAL250004933569	0	38	-1.0	-51.88	313.99	-2.00	-53.88
C#CCCCCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933570	0	38	-1.0	-48.78	337.50	0.95	-47.83
COC1CN(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C2)C1	REAL250004933571	0	40	-1.0	-49.00	329.99	0.36	-48.64
COC(C)CCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933572	0	37	-1.0	-48.58	320.44	-2.07	-50.65
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H](C)C2=CC=CC=C2)C1	REAL250004933573	0	37	-1.0	-49.49	322.71	0.82	-48.67
COC1CN(S(=O)(=O)[N-]C(=O)[C@H](C)C2=CC=CC=C2)C1	REAL250004933574	0	37	-1.0	-49.46	322.69	0.83	-48.63
CCC(C)C(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933575	0	39	-1.0	-48.06	318.47	-0.19	-48.25
COC1CN(S(=O)(=O)[N-]C(=O)CCCOC(C)C)C1	REAL250004933576	0	40	-1.0	-48.85	343.02	-1.13	-49.98
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)N2C)C1	REAL250004933577	0	35	-1.0	-48.62	305.26	-2.74	-51.36
C=CCC1(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)CCC1	REAL250004933578	0	38	-1.0	-48.96	321.25	0.85	-48.11
COC1CN(S(=O)(=O)[N-]C(=O)CC2(OC)CCC2)C1	REAL250004933579	0	38	-1.0	-50.72	318.89	-1.86	-52.58
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCOC2C)C1	REAL250004933580	0	38	-1.0	-51.18	312.15	-1.01	-52.19
C#CCCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933581	0	32	-1.0	-48.71	294.51	-0.61	-49.32
COC1CN(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=N2)C1	REAL250004933582	0	36	-1.0	-50.76	321.32	-0.66	-51.42
COC1CN(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C1	REAL250004933583	0	34	-1.0	-47.65	296.66	-0.63	-48.28
CCC(C)CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933584	0	36	-1.0	-47.16	302.18	-0.64	-47.80
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CCCCC2)C1	REAL250004933585	0	40	-1.0	-50.29	321.28	0.20	-50.09
COC1CN(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN2)C1	REAL250004933586	0	33	-1.0	-52.14	300.79	-1.28	-53.42
COC1CN(S(=O)(=O)[N-]C(=O)C2CN(C(C)=O)C2)C1	REAL250004933587	0	35	-1.0	-48.52	312.38	-2.87	-51.39
COC1CN(S(=O)(=O)[N-]C(=O)C2=COC(C)=C2)C1	REAL250004933588	0	31	-1.0	-52.07	288.01	-1.56	-53.63
COC1CN(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C1	REAL250004933589	0	31	-1.0	-55.07	284.82	-3.24	-58.31
COC1CN(S(=O)(=O)[N-]C(=O)C2CC2(C)C(C)C)C1	REAL250004933590	0	40	-1.0	-49.44	328.91	0.50	-48.94
COC1CN(S(=O)(=O)[N-]C(=O)C2COC(C)C2)C1	REAL250004933591	0	35	-1.0	-45.19	301.04	-2.67	-47.86
COC1CN(S(=O)(=O)[N-]C(=O)C(F)C(C)C)C1	REAL250004933592	0	33	-1.0	-45.45	288.21	-1.27	-46.72
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933593	0	34	-1.0	-46.97	304.14	-1.28	-48.25
COC1CN(S(=O)(=O)[N-]C(=O)C2=CCCCCC2)C1	REAL250004933594	0	38	-1.0	-51.64	314.29	0.42	-51.22
COC1CN(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C1	REAL250004933595	0	31	-1.0	-48.88	286.48	-1.73	-50.61
COC1CN(S(=O)(=O)[N-]C(=O)CCN2C=CN=N2)C1	REAL250004933596	0	33	-1.0	-47.06	301.94	-2.94	-50.00
COC(C(=O)[N-]S(=O)(=O)N1CC(OC)C1)C(C)C	REAL250004933597	0	37	-1.0	-50.13	312.14	-0.86	-50.99
COC1CN(S(=O)(=O)[N-]C(=O)C2CCN(C)C2=O)C1	REAL250004933598	0	35	-1.0	-52.55	307.94	-2.81	-55.36
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCC2(C)C)C1	REAL250004933599	0	40	-1.0	-50.27	324.47	0.20	-50.07
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CNC(=O)C2)C1	REAL250004933600	0	35	-1.0	-45.57	306.01	-4.60	-50.17
COC1CN(S(=O)(=O)[N-]C(=O)C2(F)CCCC2)C1	REAL250004933601	0	34	-1.0	-47.84	294.86	-0.77	-48.61
CCC1=NC(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)=CO1	REAL250004933602	0	33	-1.0	-53.06	304.12	-4.37	-57.43
COC1CN(S(=O)(=O)[N-]C(=O)CC2C=CCCC2)C1	REAL250004933603	0	38	-1.0	-49.43	317.78	0.38	-49.05
COC1CN(S(=O)(=O)[N-]C(=O)CCCC(C)=O)C1	REAL250004933604	0	35	-1.0	-55.85	311.82	-1.22	-57.07
COC1CN(S(=O)(=O)[N-]C(=O)CC2CCCC2C)C1	REAL250004933605	0	40	-1.0	-48.61	329.84	0.54	-48.07
COC1CN(S(=O)(=O)[N-]C(=O)C(C)C2=CC=CC=C2)C1	REAL250004933606	0	37	-1.0	-49.48	322.66	0.83	-48.65
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C1	REAL250004933607	0	29	-1.0	-48.92	274.18	-2.46	-51.38
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC(C)=N2)C1	REAL250004933608	0	36	-1.0	-56.82	322.31	-0.91	-57.73
COC1CN(S(=O)(=O)[N-]C(=O)C2CCC(F)C2)C1	REAL250004933609	0	34	-1.0	-45.99	295.24	-0.72	-46.71
COC1CN(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C1	REAL250004933610	0	31	-1.0	-47.58	278.38	-1.46	-49.04
CCOCC1(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)CC1	REAL250004933611	0	38	-1.0	-52.97	328.67	-0.49	-53.46
COC1CN(S(=O)(=O)[N-]C(=O)C2OC(C)CC2C)C1	REAL250004933612	0	38	-1.0	-52.22	317.90	-0.69	-52.91
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933613	0	42	-1.0	-50.17	337.82	0.25	-49.92
COC1CN(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C(F)F)C1	REAL250004933614	0	31	-1.0	-50.41	290.67	-1.05	-51.46
CCCCC(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933615	0	39	-1.0	-48.00	327.40	0.16	-47.84
COC1CN(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)C1	REAL250004933616	0	30	-1.0	-42.73	277.35	-3.54	-46.27
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCOCC2)C1	REAL250004933617	0	38	-1.0	-47.44	310.48	-2.01	-49.45
COC1CN(S(=O)(=O)[N-]C(=O)CC(C)(C)OC)C1	REAL250004933618	0	37	-1.0	-50.54	308.28	-1.40	-51.94
COC1CN(S(=O)(=O)[N-]C(=O)C2=NC=CS2)C1	REAL250004933619	0	27	-1.0	-50.43	269.82	-3.35	-53.78
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C#N)=C2)C1	REAL250004933620	0	32	-1.0	-43.12	304.84	-1.06	-44.18
COC1CN(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C1	REAL250004933621	0	34	-1.0	-40.17	298.21	-1.17	-41.34
CCC(C)(OC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933622	0	37	-1.0	-47.62	309.19	-2.50	-50.12
COC1CN(S(=O)(=O)[N-]C(=O)C2CCC(F)(F)C2)C1	REAL250004933623	0	34	-1.0	-44.00	301.78	-0.64	-44.64
COC1CN(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C)C1	REAL250004933624	0	41	-1.0	-49.01	322.17	-2.17	-51.18
COC1CN(S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C)C1	REAL250004933624	1	42	0.0	-42.66	331.92	-0.10	-42.76
CCC1=C(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)C=CO1	REAL250004933625	0	34	-1.0	-51.68	305.62	-0.81	-52.49
COC1CN(S(=O)(=O)[N-]C(=O)CC2CCCOC2)C1	REAL250004933626	0	38	-1.0	-49.25	316.56	-1.78	-51.03
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)N(C)C=C2)C1	REAL250004933627	0	35	-1.0	-57.72	308.59	-0.29	-58.01
COC1CN(S(=O)(=O)[N-]C(=O)C2CCOCC2C)C1	REAL250004933628	0	38	-1.0	-48.35	315.58	-1.98	-50.33
COC1CN(S(=O)(=O)[N-]C(=O)C2=NSC(C)=C2)C1	REAL250004933629	0	30	-1.0	-53.25	290.25	-2.24	-55.49
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)=C1	REAL250004933630	0	36	-1.0	-49.70	321.31	-0.66	-50.36
COC1CN(S(=O)(=O)[N-]C(=O)C2(SC)CCC2)C1	REAL250004933631	0	35	-1.0	-48.11	314.94	-0.33	-48.44
COC1CN(S(=O)(=O)[N-]C(=O)CCC(F)F)C1	REAL250004933632	0	30	-1.0	-46.34	279.89	-1.64	-47.98
CC=C(CC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933633	0	34	-1.0	-50.92	297.10	-0.70	-51.62
COC1CN(S(=O)(=O)[N-]C(=O)CC2OCCCO2)C1	REAL250004933634	0	36	-1.0	-49.32	311.00	-2.37	-51.69
COC1CN(S(=O)(=O)[N-]C(=O)CC2OCCO2)C1	REAL250004933635	0	33	-1.0	-50.23	292.86	-3.17	-53.40
COC(C(=O)[N-]S(=O)(=O)N1CC(OC)C1)C1CC1	REAL250004933636	0	35	-1.0	-49.43	308.04	-0.84	-50.27
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=NC(C)=C2)C1	REAL250004933637	0	33	-1.0	-48.39	300.17	-1.45	-49.84
COC1CN(S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F)C1	REAL250004933638	0	33	-1.0	-44.43	295.78	-1.30	-45.73
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C#N)N(C)N=C2)C1	REAL250004933639	0	32	-1.0	-49.55	306.16	-2.49	-52.04
COC1CN(S(=O)(=O)[N-]C(=O)C2(OC)CCCC2)C1	REAL250004933640	0	38	-1.0	-49.28	315.30	-1.86	-51.14
COC1CN(S(=O)(=O)[N-]C(=O)C=CC2=CN(C)C=C2)C1	REAL250004933641	0	36	-1.0	-56.57	324.43	0.53	-56.04
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933642	0	40	-1.0	-51.06	331.47	-0.68	-51.74
COC1CN(S(=O)(=O)[N-]C(=O)C[C@H]2CCOC2)C1	REAL250004933643	0	35	-1.0	-47.45	300.08	-2.62	-50.07
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(Cl)OC=C2)C1	REAL250004933644	0	28	-1.0	-50.05	280.81	-1.81	-51.86
COC1CN(S(=O)(=O)[N-]C(=O)C2(SC)CC2)C1	REAL250004933645	0	32	-1.0	-47.77	300.16	-0.72	-48.49
CCC(C)CCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933646	0	39	-1.0	-47.37	324.53	0.04	-47.33
CCC1OCCC1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933647	0	38	-1.0	-49.37	317.31	-1.89	-51.26
COC1CN(S(=O)(=O)[N-]C(=O)C2CCC(=O)N2C)C1	REAL250004933648	0	35	-1.0	-49.29	310.03	-2.42	-51.71
COC1CN(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C2)C1	REAL250004933649	0	37	-1.0	-49.24	312.75	-0.29	-49.53
COC1CN(S(=O)(=O)[N-]C(=O)C2=CSC(C)=C2)C1	REAL250004933650	0	31	-1.0	-51.76	296.34	-0.73	-52.49
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)C(C)=CO2)C1	REAL250004933651	0	34	-1.0	-52.84	303.90	-1.07	-53.91
COC1CN(S(=O)(=O)[N-]C(=O)COC(F)F)C1	REAL250004933652	0	28	-1.0	-47.85	270.05	-2.94	-50.79
COCC1(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)CCC1	REAL250004933653	0	38	-1.0	-52.61	322.97	-1.35	-53.96
COC1CN(S(=O)(=O)[N-]C(=O)C2=NN(C)N=C2)C1	REAL250004933654	0	30	-1.0	-50.31	282.13	-4.26	-54.57
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)OC=C2C)C1	REAL250004933655	0	34	-1.0	-53.42	309.60	-1.08	-54.50
COC1CN(S(=O)(=O)[N-]C(=O)C(C)(C)CSC)C1	REAL250004933656	0	37	-1.0	-46.24	325.94	-0.44	-46.68
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CC=CCC2)C1	REAL250004933657	0	38	-1.0	-48.70	316.15	0.11	-48.59
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)SC=C2)C1	REAL250004933658	0	31	-1.0	-50.55	291.51	-0.67	-51.22
COC1CN(S(=O)(=O)[N-]C(=O)CC2CCC3CC32)C1	REAL250004933659	0	38	-1.0	-47.95	317.20	0.63	-47.32
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933660	0	34	-1.0	-49.32	299.01	-0.54	-49.86
COC1CN(S(=O)(=O)[N-]C(=O)C2CC2(F)F)C1	REAL250004933661	0	28	-1.0	-47.79	267.73	-1.68	-49.47
COC1CN(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC2)C1	REAL250004933662	0	40	-1.0	-50.10	324.90	0.21	-49.89
COC1CN(S(=O)(=O)[N-]C(=O)CSC(F)F)C1	REAL250004933663	0	28	-1.0	-46.33	281.94	-1.84	-48.17
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CC(C)C)C1	REAL250004933664	0	40	-1.0	-49.51	337.92	0.74	-48.77
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933665	0	36	-1.0	-46.07	314.71	-2.12	-48.19
COC1CN(S(=O)(=O)[N-]C(=O)CCCC(C)C)C1	REAL250004933666	0	39	-1.0	-47.35	327.79	0.16	-47.19
COC1CN(S(=O)(=O)[N-]C(=O)C2=NSC=C2)C1	REAL250004933667	0	27	-1.0	-52.31	268.32	-3.04	-55.35
CCC1CCCC1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933668	0	40	-1.0	-50.30	329.66	0.52	-49.78
C#CCOC(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933669	0	33	-1.0	-52.19	306.31	-1.09	-53.28
CCC(C)=CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933670	0	34	-1.0	-49.34	296.90	-0.60	-49.94
COC1CN(S(=O)(=O)[N-]C(=O)C=CC2CCOC2)C1	REAL250004933671	0	36	-1.0	-50.32	315.40	-1.99	-52.31
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CCCC2C)C1	REAL250004933672	0	40	-1.0	-50.10	322.57	0.55	-49.55
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)NC(C#N)=C2)C1	REAL250004933673	0	33	-1.0	-48.33	308.85	-1.65	-49.98
C=CC(C)(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933674	0	34	-1.0	-47.94	294.92	-1.08	-49.02
COC1CN(S(=O)(=O)[N-]C(=O)CSC2CC2)C1	REAL250004933675	0	32	-1.0	-48.49	300.84	-0.52	-49.01
COC1CN(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)C1	REAL250004933676	0	35	-1.0	-49.57	309.91	0.28	-49.29
CCN1N=CC(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)=N1	REAL250004933677	0	33	-1.0	-50.44	303.94	-3.42	-53.86
CNC(=O)NCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933678	0	36	-1.0	-54.69	321.39	-5.71	-60.40
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933679	0	37	-1.0	-48.70	315.32	-0.39	-49.09
CCC1CC1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933680	0	34	-1.0	-49.29	299.01	-0.55	-49.84
COC1CN(S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F)C1	REAL250004933681	0	33	-1.0	-52.79	293.83	-1.23	-54.02
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933682	0	33	-1.0	-43.09	299.16	-2.68	-45.77
COC1CN(S(=O)(=O)[N-]C(=O)CCCC#N)C1	REAL250004933683	0	31	-1.0	-50.80	288.08	-1.39	-52.19
COC1CN(S(=O)(=O)[N-]C(=O)C(F)=C2CCCC2)C1	REAL250004933684	0	35	-1.0	-48.38	307.16	-0.09	-48.47
COC1CN(S(=O)(=O)[N-]C(=O)CC2(C#N)CC2)C1	REAL250004933685	0	32	-1.0	-55.96	293.73	-1.05	-57.01
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC(C)=CS2)C1	REAL250004933686	0	31	-1.0	-50.82	296.18	-0.69	-51.51
CCCC(OC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933687	0	37	-1.0	-50.32	316.84	-1.14	-51.46
COC1CN(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)C1	REAL250004933688	0	31	-1.0	-58.32	287.19	-2.72	-61.04
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(F)C=CS2)C1	REAL250004933689	0	28	-1.0	-54.41	279.68	-1.30	-55.71
COCC(C)C(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933690	0	40	-1.0	-48.22	333.19	-1.73	-49.95
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933691	0	37	-1.0	-49.17	320.50	0.23	-48.94
COC1CN(S(=O)(=O)[N-]C(=O)C2=CN=CS2)C1	REAL250004933692	0	27	-1.0	-48.78	269.54	-3.22	-52.00
COC1CN(S(=O)(=O)[N-]C(=O)C(C)(OC)C2CC2)C1	REAL250004933693	0	38	-1.0	-51.90	315.55	-0.44	-52.34
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)OC(C)=N2)C1	REAL250004933694	0	33	-1.0	-53.83	300.63	-4.32	-58.15
COC1CN(S(=O)(=O)[N-]C(=O)CCCC2CC2)C1	REAL250004933695	0	37	-1.0	-47.35	320.34	0.44	-46.91
COC1CN(S(=O)(=O)[N-]C(=O)CC(C)(C)C2CC2)C1	REAL250004933696	0	40	-1.0	-45.99	322.63	0.47	-45.52
COC1CN(S(=O)(=O)[N-]C(=O)C2(F)CCCCC2)C1	REAL250004933697	0	37	-1.0	-48.19	312.69	-0.18	-48.37
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=CC(C#N)=N2)C1	REAL250004933698	0	31	-1.0	-53.16	300.20	-1.89	-55.05
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCSC2)C1	REAL250004933699	0	35	-1.0	-45.98	307.65	-0.51	-46.49
COC1CN(S(=O)(=O)[N-]C(=O)CC2CC2C)C1	REAL250004933700	0	34	-1.0	-47.95	298.04	-0.46	-48.41
COC1CN(S(=O)(=O)[N-]C(=O)C2=CN(C)N=N2)C1	REAL250004933701	0	30	-1.0	-53.65	282.76	-4.11	-57.76
COC1CN(S(=O)(=O)[N-]C(=O)C2=CN=CN2C)C1	REAL250004933702	0	31	-1.0	-50.45	282.53	-0.78	-51.23
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CC=C(C)N=C2)C1	REAL250004933703	0	36	-1.0	-49.19	322.19	-0.87	-50.06
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933704	0	35	-1.0	-47.35	309.62	-0.40	-47.75
COCCC(C)(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933705	0	40	-1.0	-50.68	334.06	-1.92	-52.60
COC1CN(S(=O)(=O)[N-]C(=O)C2(F)CCOC2)C1	REAL250004933706	0	32	-1.0	-46.18	285.95	-3.37	-49.55
COC1CN(S(=O)(=O)[N-]C(=O)C2(CCF)CC2)C1	REAL250004933707	0	34	-1.0	-48.36	304.87	-0.65	-49.01
COC1CN(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC2)C1	REAL250004933708	0	37	-1.0	-49.57	309.72	-0.23	-49.80
COC1CN(S(=O)(=O)[N-]C(=O)CC2(C)CCCC2)C1	REAL250004933709	0	40	-1.0	-47.46	323.45	0.42	-47.04
COC1CN(S(=O)(=O)[N-]C(=O)CCCCCC#N)C1	REAL250004933710	0	37	-1.0	-52.38	331.08	0.17	-52.21
CCOC1CC(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)C1	REAL250004933711	0	38	-1.0	-51.26	327.78	-1.45	-52.71
COC1CN(S(=O)(=O)[N-]C(=O)C2=CCC(C)CC2)C1	REAL250004933712	0	38	-1.0	-51.09	319.98	0.54	-50.55
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=C(C)N=N2)C1	REAL250004933713	0	32	-1.0	-54.18	295.91	-2.68	-56.86
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)C1	REAL250004933714	0	36	-1.0	-52.80	303.64	-2.33	-55.13
COC1CN(S(=O)(=O)[N-]C(=O)CCCCC(C)C)C1	REAL250004933715	0	42	-1.0	-47.04	349.29	0.94	-46.10
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CCCCO2)C1	REAL250004933716	0	38	-1.0	-48.74	313.35	-1.84	-50.58
COC1CN(S(=O)(=O)[N-]C(=O)C(C)C2CCC2)C1	REAL250004933717	0	37	-1.0	-48.89	312.92	-0.07	-48.96
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933718	0	40	-1.0	-50.86	331.42	-0.54	-51.40
COC1CN(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2C)C1	REAL250004933719	0	34	-1.0	-59.34	305.70	-1.95	-61.29
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933720	0	42	-1.0	-47.86	339.33	1.05	-46.81
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)C=NN2C)C1	REAL250004933721	0	34	-1.0	-47.10	300.71	-1.45	-48.55
COCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933722	0	40	-1.0	-46.54	330.53	-1.58	-48.12
COC1CN(S(=O)(=O)[N-]C(=O)C2CCC(F)CC2)C1	REAL250004933723	0	37	-1.0	-52.00	312.67	-0.11	-52.11
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)=N1	REAL250004933724	0	36	-1.0	-56.40	321.49	-0.77	-57.17
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(C)=N2)C1	REAL250004933725	0	36	-1.0	-56.94	317.88	-1.03	-57.97
COC1CN(S(=O)(=O)[N-]C(=O)CC2CC(F)(F)C2)C1	REAL250004933726	0	34	-1.0	-46.39	306.89	-0.44	-46.83
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1	REAL250004933727	0	30	-1.0	-43.20	285.15	-1.64	-44.84
COC1CN(S(=O)(=O)[N-]C(=O)C2CC3C=CC2C3)C1	REAL250004933728	0	36	-1.0	-49.72	304.21	0.07	-49.65
COC(CC(C)C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933729	0	40	-1.0	-49.31	338.58	-0.45	-49.76
COC1CN(S(=O)(=O)[N-]C(=O)C2CCC3CC3C2)C1	REAL250004933730	0	38	-1.0	-48.16	314.96	0.41	-47.75
COC1CN(S(=O)(=O)[N-]C(=O)C2CC23CC3)C1	REAL250004933731	0	32	-1.0	-49.64	288.65	-0.53	-50.17
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CC2(F)F)C1	REAL250004933732	0	31	-1.0	-48.01	286.85	-1.03	-49.04
COC1CN(S(=O)(=O)[N-]C(=O)C(F)=C2CCC2)C1	REAL250004933733	0	32	-1.0	-49.07	291.22	-0.60	-49.67
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCCC2C)C1	REAL250004933734	0	40	-1.0	-48.43	324.10	0.42	-48.01
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCC(F)C2)C1	REAL250004933735	0	37	-1.0	-48.36	314.22	-0.15	-48.51
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CC2F)C1	REAL250004933736	0	31	-1.0	-44.99	282.15	-1.15	-46.14
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933737	0	37	-1.0	-47.53	311.00	-0.54	-48.07
COC1CN(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C2)C1	REAL250004933738	0	38	-1.0	-48.95	321.30	0.37	-48.58
CCN1C=CC(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)=N1	REAL250004933739	0	34	-1.0	-59.32	308.56	-1.77	-61.09
COC1CN(S(=O)(=O)[N-]C(=O)C2(F)CC2)C1	REAL250004933740	0	28	-1.0	-47.00	262.95	-1.86	-48.86
COC1CN(S(=O)(=O)[N-]C(=O)C=CC2CCCC2)C1	REAL250004933741	0	38	-1.0	-49.85	324.64	0.58	-49.27
COC1CN(S(=O)(=O)[N-]C(=O)C2(OC)CC2)C1	REAL250004933742	0	32	-1.0	-47.80	286.60	-2.72	-50.52
COC1CN(S(=O)(=O)[N-]C(=O)C2CCC(=O)C2)C1	REAL250004933743	0	33	-1.0	-45.95	292.78	-1.69	-47.64
COCC1(CC(=O)[N-]S(=O)(=O)N2CC(OC)C2)CC1	REAL250004933744	0	38	-1.0	-49.81	328.47	-1.56	-51.37
COC1CN(S(=O)(=O)[N-]C(=O)CC2=NN(C)C=C2)C1	REAL250004933745	0	34	-1.0	-57.13	307.77	-1.92	-59.05
COC1CN(S(=O)(=O)[N-]C(=O)C2(CF)CCC2)C1	REAL250004933746	0	34	-1.0	-51.54	295.41	-0.59	-52.13
COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)O1	REAL250004933747	0	32	-1.0	-49.52	298.80	-1.92	-51.44
COC1CN(S(=O)(=O)[N-]C(=O)CCCCC#N)C1	REAL250004933748	0	34	-1.0	-48.19	309.58	-0.61	-48.80
COC1CN(S(=O)(=O)[N-]C(=O)C2(CF)CC2)C1	REAL250004933749	0	31	-1.0	-45.39	280.68	-1.14	-46.53
COC1CN(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C)CC2)C1	REAL250004933750	0	40	-1.0	-48.67	328.74	0.48	-48.19
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CCC2)C1	REAL250004933751	0	38	-1.0	-49.98	325.89	0.76	-49.22
COC1CN(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2COC3)C1	REAL250004933752	0	33	-1.0	-50.57	292.48	-2.79	-53.36
CCCC(C)(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933753	0	39	-1.0	-49.32	321.88	-0.23	-49.55
COC1CN(S(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C)C1	REAL250004933754	0	40	-1.0	-49.97	329.74	0.28	-49.69
COC1CN(S(=O)(=O)[N-]C(=O)C2CC3CC3C2)C1	REAL250004933755	0	35	-1.0	-49.10	299.00	-0.19	-49.29
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCC3CC32)C1	REAL250004933756	0	38	-1.0	-49.22	315.02	0.43	-48.79
COC1CN(S(=O)(=O)[N-]C(=O)CCC2CC2(F)F)C1	REAL250004933757	0	34	-1.0	-48.38	310.88	-0.20	-48.58
COC1CN(S(=O)(=O)[N-]C(=O)CC2=C(C)C=CO2)C1	REAL250004933758	0	34	-1.0	-50.41	307.04	-0.92	-51.33
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933759	0	39	-1.0	-46.99	332.69	0.13	-46.86
COC1CN(S(=O)(=O)[N-]C(=O)C2CCC2(C)C)C1	REAL250004933760	0	37	-1.0	-48.90	308.23	-0.34	-49.24
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933761	0	38	-1.0	-52.66	316.15	-0.42	-53.08
COC1CN(S(=O)(=O)[N-]C(=O)C2(C(C)(F)F)CC2)C1	REAL250004933762	0	34	-1.0	-45.60	306.38	-0.41	-46.01
COC1CN(S(=O)(=O)[N-]C(=O)COCC(F)F)C1	REAL250004933763	0	31	-1.0	-55.03	293.32	-2.02	-57.05
CCCC=CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933764	0	34	-1.0	-49.35	301.90	-0.53	-49.88
COC1CN(S(=O)(=O)[N-]C(=O)C2=NC=CC=C2F)C1	REAL250004933765	0	30	-1.0	-59.08	283.79	-2.10	-61.18
COC1CN(S(=O)(=O)[N-]C(=O)C2=COC=C2C)C1	REAL250004933766	0	31	-1.0	-51.97	284.99	-1.71	-53.68
COCC(OC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933767	0	35	-1.0	-47.59	312.68	-3.30	-50.89
CCCC(OCC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933768	0	40	-1.0	-49.76	343.17	-0.03	-49.79
COC1CC(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)C1	REAL250004933769	0	35	-1.0	-51.11	305.92	-2.43	-53.54
CCOC(C(=O)[N-]S(=O)(=O)N1CC(OC)C1)C1CC1	REAL250004933770	0	38	-1.0	-50.14	329.89	0.11	-50.03
COC1CN(S(=O)(=O)[N-]C(=O)C(C)CF)C1	REAL250004933771	0	30	-1.0	-42.85	272.25	-1.89	-44.74
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CSC=N2)C1	REAL250004933772	0	30	-1.0	-52.75	289.25	-2.53	-55.28
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)C1	REAL250004933773	0	30	-1.0	-46.28	278.11	-6.18	-52.46
COC1CN(S(=O)(=O)[N-]C(=O)CN2C=NC=C2C)C1	REAL250004933774	0	34	-1.0	-47.84	307.65	-0.12	-47.96
COC1CN(S(=O)(=O)[N-]C(=O)CN2C=[NH+]C=C2C)C1	REAL250004933774	1	35	0.0	-45.75	310.00	0.27	-45.48
CCOC1(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)CCC1	REAL250004933775	0	38	-1.0	-49.58	323.46	-1.71	-51.29
COC(C(=O)[N-]S(=O)(=O)N1CC(OC)C1)C1CCC1	REAL250004933776	0	38	-1.0	-51.59	320.56	-0.64	-52.23
COC1CN(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3COC[C@@H]32)C1	REAL250004933777	0	33	-1.0	-48.72	291.83	-2.61	-51.33
COC1CN(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C1	REAL250004933778	0	35	-1.0	-48.90	300.00	-0.06	-48.96
COC1CN(S(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)C1	REAL250004933779	0	35	-1.0	-49.28	304.35	-0.14	-49.42
COC1CN(S(=O)(=O)[N-]C(=O)CN2N=CC=C2C)C1	REAL250004933780	0	34	-1.0	-51.24	307.69	-1.87	-53.11
CCOC(C(=O)[N-]S(=O)(=O)N1CC(OC)C1)C(C)C	REAL250004933781	0	40	-1.0	-50.28	334.47	0.17	-50.11
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C)C1	REAL250004933782	0	37	-1.0	-45.96	316.99	-2.92	-48.88
COC1CN(S(=O)(=O)[N-]C(=O)C2=CON=C2C)C1	REAL250004933783	0	30	-1.0	-45.51	279.88	-2.33	-47.84
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933784	0	33	-1.0	-45.92	301.36	-1.60	-47.52
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933785	0	37	-1.0	-46.01	318.33	-3.54	-49.55
COC1CN(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)C1	REAL250004933786	0	31	-1.0	-49.58	284.04	-1.50	-51.08
COC1CN(S(=O)(=O)[N-]C(=O)C2COC(=O)N2C)C1	REAL250004933787	0	33	-1.0	-46.47	296.47	-3.53	-50.00
COC1CN(S(=O)(=O)[N-]C(=O)C23CC2CCCC3)C1	REAL250004933788	0	38	-1.0	-51.52	315.28	0.44	-51.08
COC1CN(S(=O)(=O)[N-]C(=O)C2(C(F)F)CCC2)C1	REAL250004933789	0	34	-1.0	-53.37	301.72	-0.38	-53.75
CCOC(C)(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933790	0	37	-1.0	-51.60	314.03	-1.22	-52.82
COC1CN(S(=O)(=O)[N-]C(=O)C2CC(C3CC3)C2)C1	REAL250004933791	0	38	-1.0	-49.35	325.71	0.80	-48.55
COC1CN(S(=O)(=O)[N-]C(=O)C2(F)CCOCC2)C1	REAL250004933792	0	35	-1.0	-46.54	303.90	-2.66	-49.20
COC1CN(S(=O)(=O)[N-]C(=O)C2C(C)C2C2CC2)C1	REAL250004933793	0	38	-1.0	-48.67	318.93	0.81	-47.86
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCC23CC3)C1	REAL250004933794	0	38	-1.0	-50.87	319.39	0.37	-50.50
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933795	0	37	-1.0	-46.12	317.44	-0.94	-47.06
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C1	REAL250004933796	0	29	-1.0	-53.86	274.27	-3.28	-57.14
COC1CN(S(=O)(=O)[N-]C(=O)C2CC(C)OC2C)C1	REAL250004933797	0	38	-1.0	-48.43	317.63	-2.04	-50.47
COCC=CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933798	0	32	-1.0	-50.37	292.67	-3.03	-53.40
COC1CN(S(=O)(=O)[N-]C(=O)C2=COC(C#N)=C2)C1	REAL250004933799	0	29	-1.0	-44.38	286.94	-1.87	-46.25
COC1CN(S(=O)(=O)[N-]C(=O)C2=NOC=C2C)C1	REAL250004933800	0	30	-1.0	-54.36	279.09	-2.48	-56.84
COC1CN(S(=O)(=O)[N-]C(=O)C2CC2C2CC2C)C1	REAL250004933801	0	38	-1.0	-50.12	328.60	0.96	-49.16
COC1CN(S(=O)(=O)[N-]C(=O)C2=NN(C)N=N2)C1	REAL250004933802	0	29	-1.0	-52.09	277.07	-4.71	-56.80
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CN=C(C)O2)C1	REAL250004933803	0	33	-1.0	-50.40	303.15	-4.09	-54.49
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC(C)=CO2)C1	REAL250004933804	0	31	-1.0	-52.21	287.71	-1.70	-53.91
COC1CN(S(=O)(=O)[N-]C(=O)CC2CCNC2=O)C1	REAL250004933805	0	35	-1.0	-61.52	304.44	-3.09	-64.61
COC1CN(S(=O)(=O)[N-]C(=O)C2CNC(=O)N2C)C1	REAL250004933806	0	34	-1.0	-48.97	303.11	-4.89	-53.86
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)C1	REAL250004933807	0	31	-1.0	-49.36	282.51	-2.33	-51.69
CCCC(CC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933808	0	39	-1.0	-47.56	322.04	0.63	-46.93
COC1CN(S(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)C1	REAL250004933809	0	36	-1.0	-51.71	321.21	1.06	-50.65
COC1CN(S(=O)(=O)[N-]C(=O)C2CCC=CCC2)C1	REAL250004933810	0	38	-1.0	-48.39	314.04	0.35	-48.04
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CC(F)(F)C2)C1	REAL250004933811	0	34	-1.0	-43.67	302.13	-0.73	-44.40
COC1CN(S(=O)(=O)[N-]C(=O)[C@]2(C)CCC(=O)N2)C1	REAL250004933812	0	35	-1.0	-47.18	306.82	-4.29	-51.47
COC1CN(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H]2C2CC2)C1	REAL250004933813	0	38	-1.0	-47.90	330.21	1.03	-46.87
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933814	0	37	-1.0	-45.61	307.58	-0.39	-46.00
COC1CN(S(=O)(=O)[N-]C(=O)COC2CC2)C1	REAL250004933815	0	32	-1.0	-50.45	290.67	-1.55	-52.00
COC1CN(S(=O)(=O)[N-]C(=O)C2CC(C)CO2)C1	REAL250004933816	0	35	-1.0	-51.80	302.37	-1.46	-53.26
C=C1CCC(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)CC1	REAL250004933817	0	38	-1.0	-48.10	320.27	0.32	-47.78
COC1CN(S(=O)(=O)[N-]C(=O)C(C)C2CCCO2)C1	REAL250004933818	0	38	-1.0	-46.37	319.45	-1.79	-48.16
COC1CN(S(=O)(=O)[N-]C(=O)C2(C3CC3)CCC2)C1	REAL250004933819	0	38	-1.0	-50.32	315.94	0.55	-49.77
COC1CN(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)C1	REAL250004933820	0	35	-1.0	-49.49	300.36	0.21	-49.28
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933821	0	34	-1.0	-55.09	311.47	-1.33	-56.42
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CC[C@H]2C)C1	REAL250004933822	0	38	-1.0	-49.64	318.05	0.20	-49.44
C#CCSCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933823	0	30	-1.0	-49.57	296.04	-0.83	-50.40
COC1CN(S(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C1	REAL250004933824	0	29	-1.0	-58.59	274.83	-2.99	-61.58
COC1CN(S(=O)(=O)[N-]C(=O)C2C3CCC(=O)C32)C1	REAL250004933825	0	34	-1.0	-50.93	302.22	-0.96	-51.89
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933826	0	38	-1.0	-47.98	331.38	-1.17	-49.15
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CON=C2)C1	REAL250004933827	0	30	-1.0	-46.76	280.72	-2.29	-49.05
COC1CN(S(=O)(=O)[N-]C(=O)CCN2C=NN=N2)C1	REAL250004933828	0	32	-1.0	-45.75	296.67	-2.52	-48.27
COC1CN(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C1	REAL250004933829	0	35	-1.0	-51.44	301.55	-0.20	-51.64
COC1CN(S(=O)(=O)[N-]C(=O)CC2CC=CCC2)C1	REAL250004933830	0	38	-1.0	-48.31	317.68	0.50	-47.81
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)C=CCC2)C1	REAL250004933831	0	35	-1.0	-48.61	301.12	-0.46	-49.07
CCCCC1(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)CC1	REAL250004933832	0	40	-1.0	-51.61	341.64	0.84	-50.77
COC1CN(S(=O)(=O)[N-]C(=O)CC2=NOC(C)=C2)C1	REAL250004933833	0	33	-1.0	-55.35	301.92	-1.50	-56.85
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CC(C)=NO2)C1	REAL250004933834	0	33	-1.0	-48.76	302.67	-1.51	-50.27
C=CC(CC)CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933835	0	37	-1.0	-46.36	317.27	-0.08	-46.44
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933836	0	38	-1.0	-45.89	323.06	-1.92	-47.81
COC1CN(S(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)N2C)C1	REAL250004933837	0	35	-1.0	-48.22	305.56	-2.68	-50.90
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)C1	REAL250004933838	0	28	-1.0	-46.37	272.25	-2.27	-48.64
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCCC2F)C1	REAL250004933839	0	37	-1.0	-51.57	312.35	-0.14	-51.71
COC1CN(S(=O)(=O)[N-]C(=O)C2=NC=C(C)C=C2C)C1	REAL250004933840	0	36	-1.0	-55.20	316.72	-0.87	-56.07
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CC=CC2)C1	REAL250004933841	0	35	-1.0	-48.68	300.92	-0.38	-49.06
COC1CN(S(=O)(=O)[N-]C(=O)C2(C(C)C)COC2)C1	REAL250004933842	0	38	-1.0	-49.05	315.90	-2.17	-51.22
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC(C)=C(C)C=N2)C1	REAL250004933843	0	36	-1.0	-56.60	317.97	-0.99	-57.59
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CN(C)N=N2)C1	REAL250004933844	0	33	-1.0	-60.29	301.75	-3.23	-63.52
COC1CN(S(=O)(=O)[N-]C(=O)[C@H](C)N2C=NN=N2)C1	REAL250004933845	0	32	-1.0	-39.73	292.05	-3.02	-42.75
CNC(=O)CCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933846	0	34	-1.0	-48.95	305.34	-4.36	-53.31
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3CCCO[C@H]32)C1	REAL250004933847	0	36	-1.0	-49.11	307.75	-1.92	-51.03
COC1CN(S(=O)(=O)[N-]C(=O)CCC2CC2(C)C)C1	REAL250004933848	0	40	-1.0	-47.62	338.86	0.80	-46.82
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCC2OC)C1	REAL250004933849	0	38	-1.0	-54.31	321.02	-1.60	-55.91
COC1CN(S(=O)(=O)[N-]C(=O)C2CC3CCCC32)C1	REAL250004933850	0	38	-1.0	-49.20	310.26	0.34	-48.86
COC1CN(S(=O)(=O)[N-]C(=O)C2=CCCOCC2)C1	REAL250004933851	0	36	-1.0	-50.27	306.29	-1.76	-52.03
COC1CN(S(=O)(=O)[N-]C(=O)C=CC2=CC=CN=C2)C1	REAL250004933852	0	34	-1.0	-50.55	310.55	-0.94	-51.49
COC1CN(S(=O)(=O)[N-]C(=O)CCC2(C)CC2)C1	REAL250004933853	0	37	-1.0	-47.55	315.19	0.02	-47.53
COC1CN(S(=O)(=O)[N-]C(=O)C2CCC2F)C1	REAL250004933854	0	31	-1.0	-52.08	276.90	-1.38	-53.46
COC1CN(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)C1	REAL250004933855	0	35	-1.0	-51.02	315.68	0.82	-50.20
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CON=C2C)C1	REAL250004933856	0	33	-1.0	-47.71	302.56	-1.70	-49.41
COC1CN(S(=O)(=O)[N-]C(=O)CC2(OC)CC2)C1	REAL250004933857	0	35	-1.0	-50.23	306.99	-2.38	-52.61
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC(C)=NS2)C1	REAL250004933858	0	30	-1.0	-46.38	291.14	-2.16	-48.54
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C1	REAL250004933859	0	31	-1.0	-51.25	284.25	-1.17	-52.42
COC1CN(S(=O)(=O)[N-]C(=O)C(C)(C)CF)C1	REAL250004933860	0	33	-1.0	-43.23	291.16	-1.40	-44.63
COC1CN(S(=O)(=O)[N-]C(=O)C2CC=CCO2)C1	REAL250004933861	0	33	-1.0	-50.99	291.84	-1.42	-52.41
COC1CN(S(=O)(=O)[N-]C(=O)CC2CC(F)C2)C1	REAL250004933862	0	34	-1.0	-50.12	300.24	-0.53	-50.65
C=C(C)CCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933863	0	37	-1.0	-47.31	323.15	0.10	-47.21
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C1	REAL250004933864	0	29	-1.0	-43.97	277.27	-1.47	-45.44
COC1CN(S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C)C1	REAL250004933865	0	37	-1.0	-48.85	322.74	-2.41	-51.26
COC1CN(S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])C1	REAL250004933866	0	32	-1.0	-49.16	296.33	-1.50	-50.66
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C1	REAL250004933867	0	29	-1.0	-56.52	273.19	-1.69	-58.21
C=C(C)CCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933868	0	34	-1.0	-46.94	301.65	-0.69	-47.63
CCC(C(=O)[N-]S(=O)(=O)N1CC(OC)C1)C(C)C	REAL250004933869	0	39	-1.0	-46.61	316.14	0.48	-46.13
COC1CN(S(=O)(=O)[N-]C(=O)CN2C=C(C#N)C=N2)C1	REAL250004933870	0	32	-1.0	-50.09	307.23	-1.81	-51.90
COC1CN(S(=O)(=O)[N-]C(=O)C=C(C)C(C)C)C1	REAL250004933871	0	37	-1.0	-49.46	313.72	-0.11	-49.57
COC1CN(S(=O)(=O)[N-]C(=O)CCC2=CON=C2)C1	REAL250004933872	0	33	-1.0	-46.46	302.12	-1.49	-47.95
COC1CN(S(=O)(=O)[N-]C(=O)C2C3CCOCC32)C1	REAL250004933873	0	36	-1.0	-52.65	300.51	-1.46	-54.11
COC1CN(S(=O)(=O)[N-]C(=O)C2(F)CCOC2C)C1	REAL250004933874	0	35	-1.0	-46.03	301.60	-2.46	-48.49
COC1CN(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)C1	REAL250004933875	0	32	-1.0	-50.95	290.57	-0.46	-51.41
CCC1=C(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)OC=N1	REAL250004933876	0	33	-1.0	-49.14	299.93	-4.43	-53.57
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)SC=N2)C1	REAL250004933877	0	30	-1.0	-54.35	286.15	-2.68	-57.03
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CC(C)(C)C2)C1	REAL250004933878	0	40	-1.0	-50.69	326.66	0.08	-50.61
COC1CN(S(=O)(=O)[N-]C(=O)C(SC)C(C)C)C1	REAL250004933879	0	37	-1.0	-47.05	325.95	-0.41	-47.46
COC1CN(S(=O)(=O)[N-]C(=O)C2CC(F)C2)C1	REAL250004933880	0	31	-1.0	-45.94	279.07	-1.30	-47.24
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC(C)=C2)C1	REAL250004933881	0	36	-1.0	-49.11	321.77	-0.84	-49.95
CCC(F)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933882	0	30	-1.0	-46.07	273.70	-1.87	-47.94
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CC(C)C2)C1	REAL250004933883	0	37	-1.0	-50.15	306.49	-0.42	-50.57
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933884	0	35	-1.0	-57.42	310.51	-1.05	-58.47
C#CC1(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)CCCC1	REAL250004933885	0	36	-1.0	-50.53	313.94	0.12	-50.41
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CC(C#N)C2)C1	REAL250004933886	0	35	-1.0	-46.02	307.33	-0.86	-46.88
CCC(CCOC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933887	0	40	-1.0	-49.05	334.21	-1.08	-50.13
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CC=NN2C)C1	REAL250004933888	0	34	-1.0	-48.73	306.01	-2.17	-50.90
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)OCC2)C1	REAL250004933889	0	33	-1.0	-49.53	290.39	-2.00	-51.53
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933890	0	35	-1.0	-52.55	308.28	0.43	-52.12
COC1CN(S(=O)(=O)[N-]C(=O)CCC(N)=O)C1	REAL250004933891	0	31	-1.0	-48.59	283.41	-5.85	-54.44
COC1CN(S(=O)(=O)[N-]C(=O)C2NC(=O)CC2C)C1	REAL250004933892	0	35	-1.0	-48.12	308.68	-4.17	-52.29
COC1CN(S(=O)(=O)[N-]C(=O)C2(C#N)CC23CCC3)C1	REAL250004933893	0	36	-1.0	-47.07	323.39	0.28	-46.79
COC1CN(S(=O)(=O)[N-]C(=O)C2CC2F)C1	REAL250004933894	0	28	-1.0	-44.61	263.01	-1.89	-46.50
COC1CN(S(=O)(=O)[N-]C(=O)CN2N=CN=N2)C1	REAL250004933895	0	29	-1.0	-48.56	276.06	-3.51	-52.07
COC1CN(S(=O)(=O)[N-]C(=O)CCC=C(C)C)C1	REAL250004933896	0	37	-1.0	-47.39	319.41	0.09	-47.30
COC1CN(S(=O)(=O)[N-]C(=O)CCCOC(C)=O)C1	REAL250004933897	0	36	-1.0	-49.31	324.24	-0.94	-50.25
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CCC(=O)C2)C1	REAL250004933898	0	36	-1.0	-50.59	311.03	-1.21	-51.80
CCCC(CC)CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933899	0	42	-1.0	-48.16	341.71	0.72	-47.44
COC1CN(S(=O)(=O)[N-]C(=O)C2C(F)(F)C23CC3)C1	REAL250004933900	0	32	-1.0	-48.33	301.70	-0.28	-48.61
COC1CN(S(=O)(=O)[N-]C(=O)C=CC2CC2)C1	REAL250004933901	0	32	-1.0	-49.84	291.29	-0.48	-50.32
COC1CN(S(=O)(=O)[N-]C(=O)C[C@H]2COC(=O)N2)C1	REAL250004933902	0	33	-1.0	-48.66	296.88	-5.25	-53.91
COC1CN(S(=O)(=O)[N-]C(=O)C2=NN(C)C(F)=C2)C1	REAL250004933903	0	31	-1.0	-50.88	293.72	-2.69	-53.57
COC1CN(S(=O)(=O)[N-]C(=O)C2C(C)(C)C2(F)F)C1	REAL250004933904	0	34	-1.0	-46.93	302.83	-0.60	-47.53
COC1CN(S(=O)(=O)[N-]C(=O)C(F)CC2CC2)C1	REAL250004933905	0	34	-1.0	-46.24	305.28	-0.32	-46.56
COC1CN(S(=O)(=O)[N-]C(=O)C2COC(=O)N2)C1	REAL250004933906	0	30	-1.0	-46.51	278.19	-6.08	-52.59
COC1CN(S(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)C1	REAL250004933907	0	30	-1.0	-46.33	278.11	-6.19	-52.52
CCC(CC(=O)[N-]S(=O)(=O)N1CC(OC)C1)C1CC1	REAL250004933908	0	40	-1.0	-47.26	331.22	0.75	-46.51
COC1CN(S(=O)(=O)[N-]C(=O)C(C)=CC2CC2)C1	REAL250004933909	0	35	-1.0	-51.10	307.08	0.23	-50.87
COC1CN(S(=O)(=O)[N-]C(=O)CCOC2CC2)C1	REAL250004933910	0	35	-1.0	-45.68	311.62	-1.86	-47.54
COC1CN(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=N2)C1	REAL250004933911	0	33	-1.0	-50.09	308.03	-0.89	-50.98
COC1CN(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](O)(C#N)C2)C1	REAL250004933912	0	33	-1.0	-46.19	303.75	-4.59	-50.78
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CC(F)C2)C1	REAL250004933913	0	34	-1.0	-49.70	297.55	-0.87	-50.57
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)CCC(C)C2)C1	REAL250004933914	0	40	-1.0	-50.46	328.96	0.24	-50.22
CCSC(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933915	0	34	-1.0	-49.65	308.71	-0.78	-50.43
COC1CN(S(=O)(=O)[N-]C(=O)CC2COCCO2)C1	REAL250004933916	0	36	-1.0	-51.19	310.67	-2.81	-54.00
CCC1(C)CC(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)C1	REAL250004933917	0	40	-1.0	-49.10	329.94	0.33	-48.77
COC1CN(S(=O)(=O)[N-]C(=O)CC(C)C(F)F)C1	REAL250004933918	0	33	-1.0	-45.39	294.91	-1.08	-46.47
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC(C)=NC=C2C)C1	REAL250004933919	0	36	-1.0	-47.87	316.35	-0.79	-48.66
COC1CN(S(=O)(=O)[N-]C(=O)C2=C(C)SN=C2)C1	REAL250004933920	0	30	-1.0	-45.02	286.54	-1.88	-46.90
COC1CN(S(=O)(=O)[N-]C(=O)C=CC2=CN=CC=N2)C1	REAL250004933921	0	33	-1.0	-51.38	307.90	-2.54	-53.92
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933922	0	34	-1.0	-50.06	313.16	-2.02	-52.08
COC1CN(S(=O)(=O)[N-]C(=O)C2=NN(CC#N)C=C2)C1	REAL250004933923	0	32	-1.0	-66.22	307.93	-2.04	-68.26
CCN1C=NC(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)=N1	REAL250004933924	0	33	-1.0	-61.74	303.55	-1.16	-62.90
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=NN2CC#N)C1	REAL250004933925	0	32	-1.0	-47.35	303.49	-1.54	-48.89
COC1CN(S(=O)(=O)[N-]C(=O)C(F)CC(C)C)C1	REAL250004933926	0	36	-1.0	-46.42	312.40	-0.59	-47.01
C=C(Cl)CCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933927	0	31	-1.0	-45.55	297.06	-0.82	-46.37
COC1CN(S(=O)(=O)[N-]C(=O)C(C)CC2CCC2)C1	REAL250004933928	0	40	-1.0	-48.42	329.86	0.49	-47.93
COC1CN(S(=O)(=O)[N-]C(=O)CCCC2CCC2)C1	REAL250004933929	0	40	-1.0	-47.46	336.96	0.95	-46.51
COC1CN(S(=O)(=O)[N-]C(=O)C2CCC[N@H+](C)C2)C1	REAL250004933930	0	40	0.0	-43.44	320.60	-0.24	-43.68
COC1CN(S(=O)(=O)[N-]C(=O)C2CCC[N@@H+](C)C2)C1	REAL250004933930	1	40	0.0	-54.83	326.83	-0.45	-55.28
COC1CN(S(=O)(=O)[N-]C(=O)C2CCCN(C)C2)C1	REAL250004933930	1	39	-1.0	-47.84	323.98	-2.81	-50.65
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933931	0	40	-1.0	-45.83	328.08	0.31	-45.52
CCC(CC(=O)[N-]S(=O)(=O)N1CC(OC)C1)OC	REAL250004933932	0	37	-1.0	-50.03	313.90	-1.11	-51.14
COC1CN(S(=O)(=O)[N-]C(=O)C2CC(=O)C2(C)C)C1	REAL250004933933	0	36	-1.0	-43.07	311.77	-1.20	-44.27
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)C)C1	REAL250004933934	0	37	-1.0	-49.85	318.12	0.10	-49.75
COC1CN(S(=O)(=O)[N-]C(=O)C2=NC(C)=CC=C2C)C1	REAL250004933935	0	36	-1.0	-55.96	316.88	-0.91	-56.87
COC1CN(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)OC3)C1	REAL250004933936	0	36	-1.0	-47.44	311.96	-2.27	-49.71
COC1CN(S(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C1	REAL250004933937	0	33	-1.0	-52.15	289.91	-2.74	-54.89
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C1	REAL250004933938	0	35	-1.0	-48.33	299.70	-0.24	-48.57
COC1CN(S(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C1	REAL250004933939	0	33	-1.0	-47.99	296.37	-1.53	-49.52
COC1CN(S(=O)(=O)[N-]C(=O)C2CC(C(C)C)C2)C1	REAL250004933940	0	40	-1.0	-50.04	333.85	0.55	-49.49
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)C1	REAL250004933941	0	32	-1.0	-46.65	295.38	-1.68	-48.33
COC1CN(S(=O)(=O)[N-]C(=O)C(C)(C)CC#N)C1	REAL250004933942	0	34	-1.0	-41.44	303.19	-1.29	-42.73
COC1CN(S(=O)(=O)[N-]C(=O)C=CC2=CC=CC=C2)C1	REAL250004933943	0	35	-1.0	-51.02	315.68	0.82	-50.20
COC1CN(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)CO3)C1	REAL250004933944	0	36	-1.0	-51.56	311.58	-2.31	-53.87
COC1CN(S(=O)(=O)[N-]C(=O)C2CC(C)(F)C2)C1	REAL250004933945	0	34	-1.0	-45.52	299.87	-0.80	-46.32
CCSCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933946	0	31	-1.0	-48.43	290.26	-1.35	-49.78
COC1CN(S(=O)(=O)[N-]C(=O)C2CCC(C)O2)C1	REAL250004933947	0	35	-1.0	-52.28	303.11	-1.29	-53.57
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)=C1	REAL250004933948	0	33	-1.0	-53.59	310.65	0.90	-52.69
COC1CN(S(=O)(=O)[N-]C(=O)C23CCC(CO2)C3)C1	REAL250004933949	0	36	-1.0	-53.06	306.09	-2.18	-55.24
COC1CN(S(=O)(=O)[N-]C(=O)C2CC3(CC3F)C2)C1	REAL250004933950	0	35	-1.0	-48.20	311.56	0.00	-48.20
COC1CN(S(=O)(=O)[N-]C(=O)C2(C#N)CC2(C)C)C1	REAL250004933951	0	35	-1.0	-46.08	311.62	-0.48	-46.56
COC1CN(S(=O)(=O)[N-]C(=O)C[C@@H]2CC=CCC2)C1	REAL250004933952	0	38	-1.0	-48.26	317.59	0.51	-47.75
COC1CN(S(=O)(=O)[N-]C(=O)C2CC=C(C)CC2)C1	REAL250004933953	0	38	-1.0	-48.25	320.24	0.27	-47.98
CC[C@H](CC(=O)[N-]S(=O)(=O)N1CC(OC)C1)C(C)C	REAL250004933954	0	42	-1.0	-47.90	333.93	0.32	-47.58
COC1CN(S(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C1	REAL250004933955	0	35	-1.0	-49.02	299.54	0.02	-49.00
COC1CN(S(=O)(=O)[N-]C(=O)C=CC2CCCO2)C1	REAL250004933956	0	36	-1.0	-51.34	315.90	-1.82	-53.16
CCC=CC=CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933957	0	35	-1.0	-49.93	315.58	0.14	-49.79
COC1CN(S(=O)(=O)[N-]C(=O)CC2CC=CC2)C1	REAL250004933958	0	35	-1.0	-48.12	301.75	-0.25	-48.37
COC1CN(S(=O)(=O)[N-]C(=O)CCCCCF)C1	REAL250004933959	0	36	-1.0	-48.26	316.82	-0.21	-48.47
COC1CN(S(=O)(=O)[N-]C(=O)C2CC(=O)CO2)C1	REAL250004933960	0	31	-1.0	-46.97	284.78	-3.14	-50.11
COC1CN(S(=O)(=O)[N-]C(=O)CN2N=NN=C2C)C1	REAL250004933961	0	32	-1.0	-49.86	296.60	-3.27	-53.13
COC1CN(S(=O)(=O)[N-]C(=O)CC2=CN=NN2C)C1	REAL250004933962	0	33	-1.0	-48.71	300.12	-3.37	-52.08
COC1CN(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)C1	REAL250004933963	0	32	-1.0	-52.20	291.27	-0.70	-52.90
COC1CN(S(=O)(=O)[N-]C(=O)C2=NC=C(F)C=N2)C1	REAL250004933964	0	29	-1.0	-51.29	281.27	-2.92	-54.21
COC1CN(S(=O)(=O)[N-]C(=O)CN2N=NC(C)=N2)C1	REAL250004933965	0	32	-1.0	-50.11	298.04	-3.65	-53.76
COC1CN(S(=O)(=O)[N-]C(=O)CC2CC3CC3C2)C1	REAL250004933966	0	38	-1.0	-48.58	317.57	0.55	-48.03
COC1CN(S(=O)(=O)[N-]C(=O)C2=CCCOC2)C1	REAL250004933967	0	33	-1.0	-49.50	290.43	-2.57	-52.07
C=CC1(C(=O)[N-]S(=O)(=O)N2CC(OC)C2)CCC1	REAL250004933968	0	35	-1.0	-50.38	300.74	-0.18	-50.56
COC1CN(S(=O)(=O)[N-]C(=O)C23CCC(C2)OC3)C1	REAL250004933969	0	36	-1.0	-47.88	305.80	-2.29	-50.17
COC1CN(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)C1	REAL250004933970	0	35	-1.0	-51.05	304.41	-0.10	-51.15
COC1CN(S(=O)(=O)[N-]C(=O)C=CC2=CC=NC=C2)C1	REAL250004933971	0	34	-1.0	-48.73	310.71	-0.92	-49.65
COC1CN(S(=O)(=O)[N-]C(=O)C2COC(=O)O2)C1	REAL250004933972	0	29	-1.0	-47.56	274.28	-2.34	-49.90
COC1CN(S(=O)(=O)[N-]C(=O)C(C)C2CCOC2)C1	REAL250004933973	0	38	-1.0	-46.75	317.19	-2.11	-48.86
CO[C@H](C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933974	0	31	-1.0	-49.86	278.70	-2.60	-52.46
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C1	REAL250004933975	0	35	-1.0	-50.21	294.93	-0.33	-50.54
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC(C)=CC=N2)C1	REAL250004933976	0	33	-1.0	-55.95	300.73	-1.52	-57.47
COC1CN(S(=O)(=O)[N-]C(=O)CC2OCCC2C)C1	REAL250004933977	0	38	-1.0	-53.14	316.22	-1.24	-54.38
COC1CN(S(=O)(=O)[N-]C(=O)C2=NN(C)C(C)=C2)C1	REAL250004933978	0	34	-1.0	-59.67	306.58	-2.16	-61.83
CCCOCCCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933979	0	40	-1.0	-48.52	344.26	-1.07	-49.59
COC1CN(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](OC)C3)C1	REAL250004933980	0	36	-1.0	-54.75	318.13	-1.72	-56.47
COC1CN(S(=O)(=O)[N-]C(=O)CC2(C)CCCO2)C1	REAL250004933981	0	38	-1.0	-52.28	316.89	-0.89	-53.17
COC1CN(S(=O)(=O)[N-]C(=O)CC2CC3(CC3)C2)C1	REAL250004933982	0	38	-1.0	-48.31	326.01	0.78	-47.53
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004933983	0	42	-1.0	-48.31	341.44	0.56	-47.75
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C1	REAL250004933984	0	28	-1.0	-47.03	269.28	-1.74	-48.77
COC1CN(S(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C1	REAL250004933985	0	28	-1.0	-47.45	267.74	-1.70	-49.15
COC1CN(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)C1	REAL250004933986	0	35	-1.0	-51.23	305.59	-0.16	-51.39
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)C1	REAL250004933987	0	31	-1.0	-52.92	284.04	-1.44	-54.36
COC1CN(S(=O)(=O)[N-]C(=O)C(F)C2CCC2)C1	REAL250004933988	0	34	-1.0	-46.76	296.55	-0.62	-47.38
COC1CN(S(=O)(=O)[N-]C(=O)C(F)C2CCOC2)C1	REAL250004933989	0	35	-1.0	-46.95	304.22	-2.62	-49.57
COC1CN(S(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C1	REAL250004933990	0	33	-1.0	-47.26	290.02	-2.89	-50.15
COC1CN(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C1	REAL250004933991	0	34	-1.0	-48.38	288.41	-0.66	-49.04
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(C)(F)F)C1	REAL250004933992	0	34	-1.0	-47.65	309.67	-0.46	-48.11
COC1CN(S(=O)(=O)[N-]C(=O)[C@H]2CCO[C@H]2C)C1	REAL250004933993	0	35	-1.0	-50.24	298.02	-2.88	-53.12
COC1CN(S(=O)(=O)[N-]C(=O)C2=CC=C3CCC3=C2)C1	REAL250004933994	0	35	-1.0	-54.65	311.07	1.09	-53.56
COC1CN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)C1	REAL250004933995	0	31	-1.0	-47.20	283.22	-1.00	-48.20
COC1CN(S(=O)(=O)[N-]C(=O)C2(C#N)CC(=O)C2)C1	REAL250004933996	0	31	-1.0	-41.22	294.66	-2.15	-43.37
COC1CN(S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N)C1	REAL250004933997	0	37	-1.0	-48.77	321.74	-0.61	-49.38
COC1CN(S(=O)(=O)[N-]C(=O)CC2CCC(=O)C2)C1	REAL250004933998	0	36	-1.0	-49.87	312.04	-1.04	-50.91
COC1CN(S(=O)(=O)[N-]C(=O)C2(C)C=CCCC2)C1	REAL250004933999	0	38	-1.0	-49.04	315.97	0.23	-48.81
COC1CN(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC2)C1	REAL250004934000	0	38	-1.0	-50.17	316.43	0.55	-49.62
COC1CN(S(=O)(=O)[N-]C(=O)CCC(C)(C)F)C1	REAL250004934001	0	36	-1.0	-47.26	311.24	-0.59	-47.85
COC1CN(S(=O)(=O)[N-]C(=O)CN2C=NC=N2)C1	REAL250004934002	0	30	-1.0	-52.74	280.72	-0.91	-53.65
COCC(C)(O)CC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004934003	0	38	-1.0	-50.95	325.02	-4.18	-55.13
COC1CN(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]([NH+](C)C)C2)C1	REAL250004934004	0	40	0.0	-57.55	331.08	-0.22	-57.77
COC1CN(S(=O)(=O)[N-]C(=O)C2(C#N)CC3CC3C2)C1	REAL250004934005	0	36	-1.0	-45.14	318.96	0.01	-45.13
C#CCOCC(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004934006	0	30	-1.0	-51.58	286.09	-1.80	-53.38
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC(OC)C1	REAL250004934007	0	30	-1.0	-50.31	279.06	-0.84	-51.15
COC1CN(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C1	REAL250004934008	0	29	-1.0	-46.47	270.72	-5.97	-52.44
COC1CN(S(=O)(=O)[N-]C(=O)C2=COC(Cl)=C2)C1	REAL250004934009	0	28	-1.0	-46.57	283.19	-1.78	-48.35
COC1CN(S(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)C1	REAL250004934010	0	36	-1.0	-51.15	303.33	0.26	-50.89
COC1CN(S(=O)(=O)[N-]C(=O)C=CC2CCC2)C1	REAL250004934011	0	35	-1.0	-49.80	307.73	0.03	-49.77
COC1CN(S(=O)(=O)[N-]C(=O)C2=CN(C)C(C)=C2)C1	REAL250004934012	0	35	-1.0	-59.06	311.75	-0.30	-59.36
COC1CN(S(=O)(=O)[N-]C(=O)C2=CN=C(C)O2)C1	REAL250004934013	0	30	-1.0	-49.46	282.52	-4.94	-54.40
CN1N=C2C=CC=CC2=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004934014	0	31	-1.0	-48.70	278.82	1.65	-47.05
CC(C)CC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934015	0	36	-1.0	-47.24	307.52	2.17	-45.07
CN1N=C2C=CC=CC2=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004934016	0	34	-1.0	-48.51	295.04	2.14	-46.37
CCOCC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934017	0	34	-1.0	-49.78	303.87	1.15	-48.63
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934018	0	34	-1.0	-49.77	298.79	2.11	-47.66
CC1CC1C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934019	0	34	-1.0	-49.55	301.18	2.26	-47.29
CSCC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934020	0	31	-1.0	-48.36	292.36	1.23	-47.13
CCC(C)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934021	0	36	-1.0	-48.06	307.97	2.10	-45.96
CC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934022	0	27	-1.0	-47.04	248.99	-0.02	-47.06
CN1N=C2C=CC=CC2=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004934023	0	36	-1.0	-48.35	309.73	1.99	-46.36
CC(C)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934024	0	33	-1.0	-47.60	289.84	1.46	-46.14
CCCCC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934025	0	36	-1.0	-47.56	312.29	2.34	-45.22
CCCC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934026	0	33	-1.0	-47.38	290.79	1.56	-45.82
CN1N=C2C=CC=CC2=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004934027	0	34	-1.0	-47.89	300.26	2.35	-45.54
COC(C)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934028	0	34	-1.0	-49.84	302.24	0.88	-48.96
COC(C)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934029	0	34	-1.0	-49.84	302.24	0.88	-48.96
C=CCCC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934030	0	34	-1.0	-47.18	303.61	2.13	-45.05
CCC=CC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934031	0	34	-1.0	-49.83	303.97	2.17	-47.66
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934032	0	34	-1.0	-50.58	299.73	2.17	-48.41
CN1N=C2C=CC=CC2=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004934033	0	34	-1.0	-49.16	298.52	2.32	-46.84
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934034	0	34	-1.0	-49.54	301.18	2.26	-47.28
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934035	0	34	-1.0	-49.53	301.16	2.26	-47.27
CCC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934036	0	30	-1.0	-47.16	269.30	0.80	-46.36
CN1N=C2C=CC=CC2=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004934037	0	31	-1.0	-47.88	286.50	1.63	-46.25
CC(CF)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934038	0	33	-1.0	-43.23	295.82	1.58	-41.65
CCC(F)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934039	0	33	-1.0	-46.48	297.26	1.61	-44.87
CN1N=C2C=CC=CC2=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004934040	0	31	-1.0	-44.91	286.60	1.69	-43.22
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934041	0	34	-1.0	-49.54	301.18	2.26	-47.28
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004934042	0	34	-1.0	-49.57	301.25	0.93	-48.64
O=C(C1CC1)N1CCCN(CC2=CC=CC=C2)S1(=O)=O	REAL250004934043	0	38	0.0	-10.98	309.23	5.53	-5.45
CC(=O)N1CCCN(CC2=CC=CC=C2)S1(=O)=O	REAL250004934044	0	34	0.0	-20.65	278.47	4.77	-15.88
CC(C)C(=O)N1CCCN(CC2=CC=CC=C2)S1(=O)=O	REAL250004934045	0	40	0.0	-20.35	317.37	6.00	-14.35
CCCC(=O)N1CCCN(CC2=CC=CC=C2)S1(=O)=O	REAL250004934046	0	40	0.0	-10.45	319.76	5.62	-4.83
CCC(=O)N1CCCN(CC2=CC=CC=C2)S1(=O)=O	REAL250004934047	0	37	0.0	-10.61	298.26	4.85	-5.76
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004934048	0	35	-1.0	-57.69	299.01	3.41	-54.28
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004934049	0	40	-1.0	-55.68	326.71	4.00	-51.68
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004934050	0	38	-1.0	-57.36	315.16	3.91	-53.45
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004934051	0	38	-1.0	-58.49	318.18	3.93	-54.56
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004934052	0	38	-1.0	-58.41	320.38	4.08	-54.33
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL250004934053	0	40	-1.0	-56.70	327.16	3.93	-52.77
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(C)=O	REAL250004934054	0	31	-1.0	-55.21	268.18	1.81	-53.40
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004934055	0	40	-1.0	-56.83	328.92	3.82	-53.01
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004934056	0	37	-1.0	-56.01	309.04	3.29	-52.72
CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL250004934057	0	40	-1.0	-56.16	331.48	4.17	-51.99
CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL250004934058	0	37	-1.0	-55.85	309.99	3.39	-52.46
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004934059	0	38	-1.0	-56.46	319.41	4.15	-52.31
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL250004934060	0	38	-1.0	-55.70	322.80	3.94	-51.76
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL250004934061	0	38	-1.0	-58.70	323.17	3.99	-54.71
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL250004934062	0	38	-1.0	-59.64	318.92	3.99	-55.65
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004934063	0	38	-1.0	-58.25	318.70	4.08	-54.17
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004934064	0	38	-1.0	-58.63	320.55	4.10	-54.53
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004934065	0	38	-1.0	-58.15	320.52	4.08	-54.07
CCC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL250004934066	0	34	-1.0	-55.48	288.49	2.62	-52.86
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004934067	0	38	-1.0	-58.63	320.55	4.10	-54.53
CC(=O)[N-]S(=O)(=O)C1=C(C)N(C2=CC=CC=C2)N=C1C	REAL250004934068	0	34	-1.0	-49.31	295.64	2.47	-46.84
CCCCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004934069	0	41	-1.0	-49.67	349.93	4.38	-45.29
CCCCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004934070	0	39	-1.0	-51.97	337.37	4.06	-47.91
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CC1	REAL250004934071	0	39	-1.0	-48.96	327.84	4.54	-44.42
CCCCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004934072	0	42	-1.0	-53.01	354.96	6.15	-46.86
CCCCCCCCS(=O)(=O)[N-]C(=O)CC(C)C	REAL250004934073	0	44	-1.0	-47.08	355.55	5.08	-42.00
CCCCCCCCS(=O)(=O)[N-]C(=O)CCCCC	REAL250004934074	0	47	-1.0	-47.42	381.82	6.08	-41.34
CCCCCCCCS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004934075	0	39	-1.0	-52.90	337.70	4.05	-48.85
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004934076	0	42	-1.0	-49.27	343.51	5.02	-44.25
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004934077	0	45	-1.0	-49.06	360.38	5.62	-43.44
CCCCCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004934078	0	47	-1.0	-45.78	370.51	5.55	-40.23
CCCCCCCCS(=O)(=O)[N-]C(=O)COCC	REAL250004934079	0	42	-1.0	-50.31	351.90	3.97	-46.34
CCCCCCCCS(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004934080	0	42	-1.0	-49.65	347.01	5.01	-44.64
CCCCCCCCS(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004934081	0	47	-1.0	-47.57	377.89	5.81	-41.76
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)SC	REAL250004934082	0	42	-1.0	-49.81	358.94	4.77	-45.04
CCCCCCCCS(=O)(=O)[N-]C(=O)CCCOC	REAL250004934083	0	45	-1.0	-49.15	372.50	3.59	-45.56
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)OCC	REAL250004934084	0	45	-1.0	-51.03	372.12	4.68	-46.35
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CC1C	REAL250004934085	0	42	-1.0	-49.64	349.22	5.21	-44.43
CCCCCCCCS(=O)(=O)[N-]C(=O)C(CC)CC	REAL250004934086	0	47	-1.0	-47.74	372.13	6.28	-41.46
CCCCCCCCS(=O)(=O)[N-]C(=O)CSC	REAL250004934087	0	39	-1.0	-48.51	340.38	4.18	-44.33
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)CC	REAL250004934088	0	44	-1.0	-48.26	356.00	5.05	-43.21
CCCCCCCCS(=O)(=O)[N-]C(=O)CCSC	REAL250004934089	0	42	-1.0	-45.29	362.06	4.99	-40.30
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004934090	0	44	-1.0	-48.49	357.75	4.96	-43.53
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)C	REAL250004934091	0	41	-1.0	-47.62	337.88	4.42	-43.20
CCCCCCCCS(=O)(=O)[N-]C(=O)CCCC	REAL250004934092	0	44	-1.0	-47.42	360.32	5.30	-42.12
CCCCCCCCS(=O)(=O)[N-]C(=O)CCC	REAL250004934093	0	41	-1.0	-47.29	338.82	4.52	-42.77
CCCCCCCCS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004934094	0	42	-1.0	-47.92	348.26	5.29	-42.63
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004934095	0	42	-1.0	-50.69	350.27	3.72	-46.97
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)OC	REAL250004934096	0	42	-1.0	-50.69	350.27	3.72	-46.97
CCCCCCCCS(=O)(=O)[N-]C(=O)COC(C)C	REAL250004934097	0	45	-1.0	-50.56	372.17	4.71	-45.85
CCCCCCCCS(=O)(=O)[N-]C(=O)COCCC	REAL250004934098	0	45	-1.0	-50.30	373.40	4.77	-45.53
CCCCCCCCS(=O)(=O)[N-]C(=O)C(CC)OC	REAL250004934099	0	45	-1.0	-49.55	371.41	4.56	-44.99
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CC	REAL250004934100	0	47	-1.0	-49.44	371.98	5.45	-43.99
CCCCCCCCS(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004934101	0	45	-1.0	-49.37	370.13	4.31	-45.06
CCC=C(C)C(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004934102	0	45	-1.0	-50.99	368.33	5.95	-45.04
CCCCCCCCS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004934103	0	38	-1.0	-52.71	332.21	0.57	-52.14
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)COC	REAL250004934104	0	45	-1.0	-45.76	370.71	3.51	-42.25
C=CCOCC(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004934105	0	43	-1.0	-50.59	364.80	4.55	-46.04
C=CCCC(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004934106	0	42	-1.0	-47.07	351.63	5.08	-41.99
CCCCCCCCS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004934107	0	45	-1.0	-47.46	370.44	6.08	-41.38
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004934108	0	47	-1.0	-47.55	371.88	5.58	-41.97
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004934109	0	45	-1.0	-52.15	363.77	4.16	-47.99
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)CCC	REAL250004934110	0	47	-1.0	-48.29	377.50	5.81	-42.48
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004934111	0	43	-1.0	-48.42	352.86	5.53	-42.89
CCCCCCCCS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004934112	0	45	-1.0	-48.26	365.23	5.82	-42.44
CCC=CC(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004934113	0	42	-1.0	-49.82	352.00	5.13	-44.69
CCCCCCCCS(=O)(=O)[N-]C(=O)C1(CC)CC1	REAL250004934114	0	45	-1.0	-50.75	370.38	5.74	-45.01
CCCCCCCCS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004934115	0	41	-1.0	-50.06	345.08	3.61	-46.45
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004934116	0	45	-1.0	-47.83	367.82	5.87	-41.96
CCCCCCCCS(=O)(=O)[N-]C(=O)CCOCC	REAL250004934117	0	45	-1.0	-45.58	372.85	3.79	-41.79
CCCCCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004934118	0	45	-1.0	-50.07	362.69	5.56	-44.51
C=CCCCC(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004934119	0	45	-1.0	-47.32	373.13	5.86	-41.46
CCCCCCCCS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004934120	0	43	-1.0	-51.69	355.37	5.66	-46.03
CCCCCCCCS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004934121	0	43	-1.0	-51.30	356.49	5.73	-45.57
CC=C(C)C(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004934122	0	42	-1.0	-51.09	347.75	5.13	-45.96
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004934123	0	45	-1.0	-49.23	365.05	5.69	-43.54
CCCCCCCCS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004934124	0	42	-1.0	-49.76	347.54	5.22	-44.54
CCCCCCCCS(=O)(=O)[N-]C(=O)C=CSC	REAL250004934125	0	40	-1.0	-48.77	352.98	4.66	-44.11
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004934126	0	45	-1.0	-48.95	364.45	5.69	-43.26
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004934127	0	45	-1.0	-48.95	364.44	5.69	-43.26
CCCCCCCCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004934128	0	43	-1.0	-50.93	354.29	2.86	-48.07
CCCCCCCCS(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004934129	0	40	-1.0	-44.84	344.86	4.17	-40.67
CCCCCCCCS(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004934130	0	42	-1.0	-45.41	356.00	1.43	-43.98
C#CCCCC(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004934131	0	43	-1.0	-48.93	366.10	5.82	-43.11
CCCCCCCCS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004934132	0	45	-1.0	-47.60	368.25	5.76	-41.84
CCCCCCCCS(=O)(=O)[N-]C(=O)CC(C)CC	REAL250004934133	0	47	-1.0	-47.15	373.78	5.75	-41.40
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004934134	0	42	-1.0	-49.64	349.22	5.21	-44.43
CCCCCCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004934135	0	44	-1.0	-47.84	363.86	5.07	-42.77
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004934136	0	42	-1.0	-49.69	349.22	5.21	-44.48
CCCCCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004934137	0	40	-1.0	-49.14	345.79	4.05	-45.09
CCCCCCCCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004934138	0	42	-1.0	-47.29	350.48	5.08	-42.21
CCCCCCCCS(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004934139	0	41	-1.0	-46.56	351.48	4.79	-41.77
CC=C(CC)C(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004934140	0	45	-1.0	-51.37	368.72	5.82	-45.55
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC	REAL250004934141	0	45	-1.0	-49.70	370.62	5.98	-43.72
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004934142	0	39	-1.0	-46.97	340.83	4.69	-42.28
CCCCCCCCS(=O)(=O)[N-]C(=O)C=C(C)CC	REAL250004934143	0	45	-1.0	-49.13	368.49	5.78	-43.35
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004934144	0	45	-1.0	-48.27	366.51	5.36	-42.91
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CC1CC	REAL250004934145	0	45	-1.0	-48.88	365.16	5.92	-42.96
CCCCCCCCS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004934146	0	42	-1.0	-51.07	359.68	5.04	-46.03
CCCCCCCCS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004934147	0	45	-1.0	-48.14	369.64	5.96	-42.18
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004934148	0	43	-1.0	-50.07	360.29	6.01	-44.06
CCCCCCCCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004934149	0	42	-1.0	-53.90	352.23	5.31	-48.59
CCCCCCCCS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004934150	0	39	-1.0	-46.89	334.51	4.60	-42.29
CCCCCCCCS(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004934151	0	43	-1.0	-47.74	357.91	3.77	-43.97
CCCCCCCCS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004934152	0	42	-1.0	-52.13	351.73	5.62	-46.51
CCCC=CC(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004934153	0	45	-1.0	-49.59	373.49	5.91	-43.68
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004934154	0	41	-1.0	-42.97	343.85	4.53	-38.44
CCCCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004934155	0	40	-1.0	-53.09	345.83	3.15	-49.94
CCCCCCCCS(=O)(=O)[N-]C(=O)C=CCOC	REAL250004934156	0	43	-1.0	-50.89	364.26	3.41	-47.48
CCCCCCCCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004934157	0	43	-1.0	-51.23	362.27	4.76	-46.47
CCCCCCCCS(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004934158	0	40	-1.0	-58.74	346.42	3.45	-55.29
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004934159	0	42	-1.0	-52.77	348.49	5.12	-47.65
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004934160	0	42	-1.0	-49.97	355.81	5.34	-44.63
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004934161	0	44	-1.0	-43.45	362.75	5.04	-38.41
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004934162	0	40	-1.0	-43.85	348.86	4.96	-38.89
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004934163	0	40	-1.0	-56.30	344.82	4.80	-51.50
C=C(C)CCC(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004934164	0	45	-1.0	-47.16	373.24	5.74	-41.42
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004934165	0	43	-1.0	-51.61	362.22	6.10	-45.51
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004934166	0	42	-1.0	-49.33	350.69	5.14	-44.19
CCCCCCCCS(=O)(=O)[N-]C(=O)C(F)CC	REAL250004934167	0	41	-1.0	-46.64	345.29	4.57	-42.07
CCCCCCCCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004934168	0	42	-1.0	-48.06	355.00	0.58	-47.48
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004934169	0	39	-1.0	-44.38	334.63	4.63	-39.75
CCCCCCCCS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004934170	0	43	-1.0	-50.12	362.89	5.94	-44.18
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004934171	0	42	-1.0	-49.64	349.22	5.21	-44.43
CCCCCCCCS(=O)(=O)[N-]C(=O)CSCC	REAL250004934172	0	42	-1.0	-48.83	361.85	5.08	-43.75
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004934173	0	42	-1.0	-50.69	350.27	3.72	-46.97
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004934174	0	39	-1.0	-46.98	340.84	4.69	-42.29
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004934175	0	39	-1.0	-46.97	340.84	4.69	-42.28
CCCCCCCCS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004934176	0	45	-1.0	-48.56	360.07	5.88	-42.68
C#CCOCC(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004934177	0	41	-1.0	-52.30	357.69	4.51	-47.79
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004934178	0	41	-1.0	-50.67	350.70	5.66	-45.01
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004934179	0	40	-1.0	-46.98	342.28	0.47	-46.51
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2=CC=CN=C2)O1	REAL250004934180	0	37	-1.0	-56.53	318.14	1.59	-54.94
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2=CC=CO2)O1	REAL250004934181	0	35	-1.0	-58.52	306.53	1.11	-57.41
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2CC2)O1	REAL250004934182	0	35	-1.0	-56.25	296.75	1.70	-54.55
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2)O1	REAL250004934183	0	38	-1.0	-60.50	323.48	3.41	-57.09
CC(C)CC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934184	0	40	-1.0	-54.01	323.75	2.29	-51.72
CCCCCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934185	0	43	-1.0	-54.52	350.03	3.29	-51.23
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2=COC=C2)O1	REAL250004934186	0	35	-1.0	-59.85	305.90	1.26	-58.59
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2CCC2)O1	REAL250004934187	0	38	-1.0	-55.76	312.83	2.13	-53.63
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2CCCC2)O1	REAL250004934188	0	41	-1.0	-55.73	329.53	2.67	-53.06
CC(C)(C)CC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934189	0	43	-1.0	-52.82	338.72	2.75	-50.07
CCOCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934190	0	38	-1.0	-57.31	320.11	1.18	-56.13
CC(C)=CC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934191	0	38	-1.0	-56.63	315.03	2.22	-54.41
CC(C)CCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934192	0	43	-1.0	-54.73	346.09	3.02	-51.71
CSC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934193	0	38	-1.0	-56.90	327.14	1.97	-54.93
COCCCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934194	0	41	-1.0	-56.29	340.70	0.80	-55.49
CCOC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934195	0	41	-1.0	-58.13	340.09	1.92	-56.21
CC1CC1C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934196	0	38	-1.0	-55.32	311.97	2.40	-52.92
CCC(CC)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934197	0	43	-1.0	-54.50	340.05	3.54	-50.96
CSCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934198	0	35	-1.0	-55.41	308.59	1.39	-54.02
CCC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934199	0	40	-1.0	-55.23	324.20	2.26	-52.97
CSCCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934200	0	38	-1.0	-52.24	330.26	2.20	-50.04
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934201	0	40	-1.0	-55.55	325.96	2.17	-53.38
CC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934202	0	37	-1.0	-54.61	306.08	1.62	-52.99
CCCCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934203	0	40	-1.0	-54.54	328.53	2.51	-52.03
CCCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934204	0	37	-1.0	-54.27	307.03	1.72	-52.55
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)CC2CC2)O1	REAL250004934205	0	38	-1.0	-54.57	317.41	2.34	-52.23
COC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934206	0	38	-1.0	-57.59	318.47	0.94	-56.65
COC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934207	0	38	-1.0	-57.59	318.47	0.94	-56.65
CC(C)OCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934208	0	41	-1.0	-57.65	340.38	1.92	-55.73
CCCOCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934209	0	41	-1.0	-57.27	341.60	1.98	-55.29
CCC(OC)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934210	0	41	-1.0	-57.86	335.14	1.60	-56.26
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934211	0	43	-1.0	-56.53	340.19	2.65	-53.88
COC(C)CC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934212	0	41	-1.0	-56.52	338.34	1.50	-55.02
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934213	0	41	-1.0	-58.16	336.54	3.15	-55.01
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2=COC=N2)O1	REAL250004934214	0	34	-1.0	-59.28	300.98	-2.33	-61.61
COCC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934215	0	41	-1.0	-52.76	338.91	0.72	-52.04
C=CCOCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934216	0	39	-1.0	-57.57	333.01	1.75	-55.82
C=CCCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934217	0	38	-1.0	-54.17	319.84	2.29	-51.88
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)CCC2CC2)O1	REAL250004934218	0	41	-1.0	-54.96	338.96	3.34	-51.62
CC(C)C(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934219	0	43	-1.0	-54.57	340.10	2.79	-51.78
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934220	0	41	-1.0	-59.17	331.98	1.37	-57.80
CCCC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934221	0	43	-1.0	-55.52	345.70	3.01	-52.51
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2CC=CC2)O1	REAL250004934222	0	39	-1.0	-55.15	321.64	2.61	-52.54
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)CC2CCC2)O1	REAL250004934223	0	41	-1.0	-55.32	333.44	3.02	-52.30
CCC=CC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934224	0	38	-1.0	-56.98	320.20	2.33	-54.65
CCC1(C(=O)[N-]S(=O)(=O)CC2CCC(C)(C)O2)CC1	REAL250004934225	0	41	-1.0	-58.38	338.57	3.04	-55.34
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2=COCC2)O1	REAL250004934226	0	37	-1.0	-56.98	313.28	0.83	-56.15
CC(C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1)C1CC1	REAL250004934227	0	41	-1.0	-54.56	336.60	2.97	-51.59
CCOCCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934228	0	41	-1.0	-52.44	341.06	1.00	-51.44
CC1(C(=O)[N-]S(=O)(=O)CC2CCC(C)(C)O2)CCC1	REAL250004934229	0	41	-1.0	-56.99	331.99	2.70	-54.29
C=CCCCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934230	0	41	-1.0	-54.51	341.34	3.07	-51.44
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2=CCCC2)O1	REAL250004934231	0	39	-1.0	-58.89	323.57	2.88	-56.01
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C=C2CCC2)O1	REAL250004934232	0	39	-1.0	-58.24	325.27	2.84	-55.40
CC=C(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934233	0	38	-1.0	-58.18	315.96	2.33	-55.85
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCC(C)(C)O2)C1	REAL250004934234	0	41	-1.0	-56.08	333.83	2.78	-53.30
CC1(C(=O)[N-]S(=O)(=O)CC2CCC(C)(C)O2)CC1	REAL250004934235	0	38	-1.0	-56.93	316.45	2.38	-54.55
CSC=CC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934236	0	36	-1.0	-55.91	321.18	1.87	-54.04
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934237	0	41	-1.0	-55.74	333.23	2.78	-52.96
CC1(C)CC1C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934238	0	41	-1.0	-55.93	332.65	2.90	-53.03
CC1(C(=O)[N-]S(=O)(=O)CC2CCC(C)(C)O2)COC1	REAL250004934239	0	39	-1.0	-52.75	322.97	0.18	-52.57
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2=CN=CN=C2)O1	REAL250004934240	0	36	-1.0	-51.45	313.07	1.38	-50.07
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934241	0	38	-1.0	-52.01	324.21	-1.36	-53.37
C#CCCCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934242	0	39	-1.0	-56.15	334.31	3.03	-53.12
CC1(CC(=O)[N-]S(=O)(=O)CC2CCC(C)(C)O2)CC1	REAL250004934243	0	41	-1.0	-54.24	337.10	2.87	-51.37
CCC(C)CC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934244	0	43	-1.0	-54.28	341.98	2.96	-51.32
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934245	0	38	-1.0	-56.82	318.31	2.33	-54.49
CC(C)C(F)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934246	0	40	-1.0	-55.09	332.80	2.29	-52.80
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934247	0	38	-1.0	-57.05	317.75	2.47	-54.58
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2=CC=NC=N2)O1	REAL250004934248	0	36	-1.0	-55.76	314.57	1.14	-54.62
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2(F)CCC2)O1	REAL250004934249	0	38	-1.0	-54.48	319.42	2.24	-52.24
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)CCC(F)F)O1	REAL250004934250	0	37	-1.0	-53.32	319.69	2.00	-51.32
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934251	0	41	-1.0	-56.02	335.57	3.12	-52.90
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934252	0	41	-1.0	-57.20	339.37	3.17	-54.03
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2CC2(F)F)O1	REAL250004934253	0	35	-1.0	-54.29	309.36	1.95	-52.34
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934254	0	41	-1.0	-56.45	336.54	2.99	-53.46
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934255	0	41	-1.0	-55.30	334.72	2.56	-52.74
CCC1CC1C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934256	0	41	-1.0	-56.33	333.67	3.18	-53.15
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)CCCC#N)O1	REAL250004934257	0	38	-1.0	-58.11	327.88	2.24	-55.87
CC1CC1CC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934258	0	41	-1.0	-55.31	337.84	3.17	-52.14
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2CC23CC3)O1	REAL250004934259	0	39	-1.0	-57.30	329.19	3.16	-54.14
CC1(C(=O)[N-]S(=O)(=O)CC2CCC(C)(C)O2)CC1F	REAL250004934260	0	38	-1.0	-60.95	320.43	2.52	-58.43
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2(F)CC2)O1	REAL250004934261	0	35	-1.0	-53.54	303.28	1.68	-51.86
COC1(C(=O)[N-]S(=O)(=O)CC2CCC(C)(C)O2)CC1	REAL250004934262	0	39	-1.0	-55.11	326.57	1.04	-54.07
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2(CF)CC2)O1	REAL250004934263	0	38	-1.0	-52.83	320.67	2.61	-50.22
CCCC=CC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934264	0	41	-1.0	-56.82	341.70	3.11	-53.71
CC(CF)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934265	0	37	-1.0	-49.58	312.06	1.74	-47.84
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2=CC=CN=N2)O1	REAL250004934266	0	36	-1.0	-59.58	314.98	0.21	-59.37
COCC=CC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934267	0	39	-1.0	-58.08	332.47	0.61	-57.47
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)COC2CC2)O1	REAL250004934268	0	39	-1.0	-58.32	330.47	1.96	-56.36
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2=NC=CC=N2)O1	REAL250004934269	0	36	-1.0	-65.57	315.20	0.54	-65.03
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2CCC2F)O1	REAL250004934270	0	38	-1.0	-60.02	318.03	2.29	-57.73
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)O1	REAL250004934271	0	38	-1.0	-58.59	324.97	2.40	-56.19
CC(C)(CF)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934272	0	40	-1.0	-50.17	330.96	2.25	-47.92
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)O1	REAL250004934273	0	36	-1.0	-50.71	317.37	2.22	-48.49
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)O1	REAL250004934274	0	36	-1.0	-63.55	313.02	2.00	-61.55
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934275	0	41	-1.0	-54.32	341.48	2.96	-51.36
CC(C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1)=C1CC1	REAL250004934276	0	39	-1.0	-58.30	331.36	3.14	-55.16
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2CC(F)C2)O1	REAL250004934277	0	38	-1.0	-51.77	319.03	2.21	-49.56
CCC(F)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934278	0	37	-1.0	-53.33	313.50	1.77	-51.56
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)CCC(N)=O)O1	REAL250004934279	0	38	-1.0	-54.91	323.21	-2.21	-57.12
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C2CC2F)O1	REAL250004934280	0	35	-1.0	-60.66	302.57	1.85	-58.81
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)C=CC2CC2)O1	REAL250004934281	0	39	-1.0	-57.74	331.41	3.20	-54.54
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934282	0	38	-1.0	-56.82	318.31	2.33	-54.49
CCSCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934283	0	38	-1.0	-56.00	330.06	2.28	-53.72
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934284	0	38	-1.0	-57.21	319.41	0.77	-56.44
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)O1	REAL250004934285	0	35	-1.0	-53.49	309.29	1.84	-51.65
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)O1	REAL250004934286	0	35	-1.0	-54.01	308.83	1.98	-52.03
C[C@H]1C(C(=O)[N-]S(=O)(=O)CC2CCC(C)(C)O2)[C@H]1C	REAL250004934287	0	41	-1.0	-55.73	328.25	3.09	-52.64
C#CCOCC(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934288	0	37	-1.0	-59.42	325.89	1.71	-57.71
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC(C)(C)O1	REAL250004934289	0	37	-1.0	-57.33	319.81	2.70	-54.63
CC1(C)CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)O1	REAL250004934290	0	36	-1.0	-53.09	310.65	-2.65	-55.74
CC(=O)[N-]S(=O)(=O)C1=CSC(C2OCCO2)=C1	REAL250004934291	0	27	-1.0	-48.88	264.82	-1.33	-50.21
CCC(=O)[N-]S(=O)(=O)C1=CSC(C2OCCO2)=C1	REAL250004934292	0	30	-1.0	-49.29	285.11	-0.52	-49.81
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=C1C	REAL250004934293	0	31	-1.0	-49.30	292.27	-1.44	-50.74
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1C	REAL250004934294	0	31	-1.0	-46.45	282.74	-0.95	-47.40
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=C1C	REAL250004934295	0	36	-1.0	-44.71	310.44	-0.36	-45.07
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=C1C	REAL250004934296	0	31	-1.0	-49.36	292.59	-1.45	-50.81
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1C	REAL250004934297	0	34	-1.0	-46.36	298.94	-0.45	-46.81
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=C1C	REAL250004934298	0	37	-1.0	-46.34	315.28	0.15	-46.19
CCOCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934299	0	34	-1.0	-47.34	306.79	-1.39	-48.73
COC1=NC=C(S(=O)(=O)[N-]C(=O)C=C(C)C)C=C1C	REAL250004934300	0	34	-1.0	-47.16	301.55	-0.43	-47.59
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=C1C	REAL250004934301	0	34	-1.0	-46.95	304.11	-0.28	-47.23
COC1=NC=C(S(=O)(=O)[N-]C(=O)CSC)C=C1C	REAL250004934302	0	31	-1.0	-45.88	295.28	-1.30	-47.18
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934303	0	36	-1.0	-45.59	310.89	-0.43	-46.02
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1C	REAL250004934304	0	36	-1.0	-45.88	312.65	-0.54	-46.42
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C)C=C1C	REAL250004934305	0	33	-1.0	-45.17	292.77	-1.07	-46.24
CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934306	0	36	-1.0	-44.96	315.21	-0.19	-45.15
CCCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934307	0	33	-1.0	-44.82	293.72	-0.97	-45.79
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1C	REAL250004934308	0	34	-1.0	-45.38	303.15	-0.19	-45.57
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=C1C	REAL250004934309	0	34	-1.0	-47.57	305.16	-1.64	-49.21
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)OC)C=C1C	REAL250004934310	0	34	-1.0	-47.57	305.16	-1.64	-49.21
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934311	0	37	-1.0	-48.00	323.23	0.46	-47.54
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=C1C	REAL250004934312	0	30	-1.0	-50.64	287.10	-4.93	-55.57
C=CCCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934313	0	34	-1.0	-44.57	306.53	-0.41	-44.98
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=C1C	REAL250004934314	0	37	-1.0	-44.98	325.35	0.60	-44.38
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1C	REAL250004934315	0	35	-1.0	-45.58	307.71	0.06	-45.52
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=C1C	REAL250004934316	0	37	-1.0	-45.70	320.12	0.33	-45.37
CCC=CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934317	0	34	-1.0	-47.14	306.89	-0.37	-47.51
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=C(OC)C(C)=C2)CC1	REAL250004934318	0	37	-1.0	-48.11	325.27	0.25	-47.86
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=C1C	REAL250004934319	0	33	-1.0	-47.43	299.97	-1.86	-49.29
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=C1C	REAL250004934320	0	37	-1.0	-46.12	322.06	0.37	-45.75
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=C1C	REAL250004934321	0	37	-1.0	-47.52	318.11	0.12	-47.40
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934322	0	37	-1.0	-44.88	328.03	0.38	-44.50
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1C	REAL250004934323	0	35	-1.0	-48.86	310.26	0.15	-48.71
COC1=NC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1C	REAL250004934324	0	35	-1.0	-48.65	311.39	0.27	-48.38
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934325	0	34	-1.0	-48.21	302.65	-0.37	-48.58
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=C1C	REAL250004934326	0	37	-1.0	-46.26	318.70	0.15	-46.11
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1C	REAL250004934327	0	34	-1.0	-47.09	302.45	-0.28	-47.37
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=C1C	REAL250004934328	0	37	-1.0	-46.44	319.33	0.26	-46.18
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=C1C	REAL250004934329	0	37	-1.0	-46.48	319.35	0.26	-46.22
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934330	0	35	-1.0	-46.47	320.99	0.33	-46.14
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=C1C	REAL250004934331	0	37	-1.0	-45.22	323.15	0.30	-44.92
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004934332	0	34	-1.0	-46.94	304.12	-0.28	-47.22
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1C	REAL250004934333	0	34	-1.0	-46.94	304.11	-0.28	-47.22
CCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934334	0	30	-1.0	-44.52	272.22	-1.73	-46.25
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934335	0	37	-1.0	-48.52	323.63	0.33	-48.19
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934336	0	37	-1.0	-47.10	325.53	0.49	-46.61
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934337	0	37	-1.0	-46.93	323.24	0.34	-46.59
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934338	0	37	-1.0	-45.64	321.41	-0.14	-45.78
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934339	0	37	-1.0	-46.49	320.04	0.49	-46.00
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=C1C	REAL250004934340	0	34	-1.0	-48.71	314.56	-0.45	-49.16
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=C1C	REAL250004934341	0	37	-1.0	-45.59	324.53	0.48	-45.11
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1C	REAL250004934342	0	35	-1.0	-47.44	315.20	0.52	-46.92
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1C	REAL250004934343	0	31	-1.0	-44.93	289.42	-0.90	-45.83
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934344	0	37	-1.0	-46.93	328.39	0.41	-46.52
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=C1C	REAL250004934345	0	33	-1.0	-40.67	298.74	-0.95	-41.62
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=C1C	REAL250004934346	0	32	-1.0	-41.75	303.73	-0.53	-42.28
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=C1C	REAL250004934347	0	32	-1.0	-53.76	299.73	-0.65	-54.41
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934348	0	37	-1.0	-44.65	328.14	0.26	-44.39
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)=C2CC2)C=C1C	REAL250004934349	0	35	-1.0	-48.75	317.11	0.59	-48.16
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934350	0	33	-1.0	-43.96	300.19	-0.92	-44.88
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=C1C	REAL250004934351	0	31	-1.0	-42.32	289.53	-0.85	-43.17
COC1=NC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1C	REAL250004934352	0	35	-1.0	-47.39	317.79	0.45	-46.94
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1C	REAL250004934353	0	34	-1.0	-46.94	304.12	-0.28	-47.22
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)OC)C=C1C	REAL250004934354	0	34	-1.0	-47.58	305.16	-1.65	-49.23
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=C1C	REAL250004934355	0	37	-1.0	-45.83	312.39	0.26	-45.57
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934356	0	33	-1.0	-49.32	312.58	-0.85	-50.17
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004934357	0	33	-1.0	-48.28	305.62	0.21	-48.07
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=C1C	REAL250004934358	0	32	-1.0	-44.50	296.59	-5.15	-49.65
COC(=O)CC1=CC=CC=C1CS(=O)(=O)[N-]C(C)=O	REAL250004934359	0	33	-1.0	-50.67	296.61	2.68	-47.99
CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1CC(=O)OC	REAL250004934360	0	36	-1.0	-50.84	316.92	3.47	-47.37
CC(=O)[N-]S(=O)(=O)C1=CC(F)=CC(OC(F)F)=C1	REAL250004934361	0	25	-1.0	-44.87	250.27	-0.32	-45.19
CCC(=O)[N-]S(=O)(=O)C1=CC(F)=CC(OC(F)F)=C1	REAL250004934362	0	28	-1.0	-45.07	270.58	0.50	-44.57
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C=CC(=O)N1	REAL250004934363	0	30	-1.0	-44.50	277.27	-0.85	-45.35
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=CC(=O)N1	REAL250004934364	0	28	-1.0	-46.93	264.72	-1.18	-48.11
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2)C=CC(=O)N1	REAL250004934365	0	28	-1.0	-43.81	255.10	-0.60	-44.41
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C=CC(=O)N1	REAL250004934366	0	31	-1.0	-47.00	282.30	0.92	-46.08
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C)C=CC(=O)N1	REAL250004934367	0	33	-1.0	-41.95	282.81	-0.02	-41.97
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCCC2)C=CC(=O)N1	REAL250004934368	0	37	-1.0	-43.81	306.84	1.07	-42.74
CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934369	0	36	-1.0	-42.35	309.08	0.94	-41.41
CC1=C(S(=O)(=O)[N-]C(=O)C2=CSC=C2)C=CC(=O)N1	REAL250004934370	0	28	-1.0	-45.87	273.39	-0.14	-46.01
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)NC(=O)C=C2)C=CO1	REAL250004934371	0	31	-1.0	-45.67	282.97	-0.30	-45.97
CC1=C(S(=O)(=O)[N-]C(=O)CC2C=CCC2)C=CC(=O)N1	REAL250004934372	0	35	-1.0	-44.22	300.04	1.07	-43.15
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=CC(=O)N1	REAL250004934373	0	28	-1.0	-47.15	265.04	-1.19	-48.34
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=CC(=O)N1	REAL250004934374	0	31	-1.0	-43.92	271.38	-0.18	-44.10
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=CC(=O)N1	REAL250004934375	0	34	-1.0	-43.76	287.73	0.41	-43.35
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CS2)C=CC(=O)N1	REAL250004934376	0	28	-1.0	-45.42	273.49	-0.15	-45.57
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=CC(=O)N1	REAL250004934377	0	36	-1.0	-40.88	297.78	0.50	-40.38
CCOCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934378	0	31	-1.0	-44.96	279.16	-1.04	-46.00
CC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934379	0	31	-1.0	-44.17	274.28	-0.08	-44.25
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)C)C=CC(=O)N1	REAL250004934380	0	36	-1.0	-42.47	305.15	0.67	-41.80
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)C=CC(=O)N1	REAL250004934381	0	31	-1.0	-46.39	286.71	-1.40	-47.79
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=CCC2)C=CC(=O)N1	REAL250004934382	0	35	-1.0	-43.42	298.69	0.96	-42.46
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CN2C)C=CC(=O)N1	REAL250004934383	0	32	-1.0	-47.22	286.37	0.76	-46.46
CSC(C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934384	0	31	-1.0	-44.32	286.20	-0.39	-44.71
COCCCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934385	0	34	-1.0	-44.02	299.76	-1.55	-45.57
CCOC(C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934386	0	34	-1.0	-45.48	299.38	-0.35	-45.83
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934387	0	32	-1.0	-51.27	287.65	-0.61	-51.88
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCCC2)C=CC(=O)N1	REAL250004934388	0	37	-1.0	-43.36	307.86	1.16	-42.20
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=CC(=O)N1	REAL250004934389	0	31	-1.0	-44.47	276.56	-0.01	-44.48
CCC(CC)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934390	0	36	-1.0	-41.94	299.11	1.18	-40.76
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=C(C)NC(=O)C=C2)O1	REAL250004934391	0	31	-1.0	-47.26	286.56	-0.28	-47.54
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)NC(=O)C=C2)OC=C1	REAL250004934392	0	31	-1.0	-47.09	282.61	-0.50	-47.59
CSCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934393	0	28	-1.0	-43.59	267.65	-0.96	-44.55
CCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934394	0	33	-1.0	-42.84	283.26	-0.09	-42.93
CSCCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934395	0	31	-1.0	-40.75	289.32	-0.15	-40.90
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=CC(=O)N1	REAL250004934396	0	33	-1.0	-43.08	285.02	-0.19	-43.27
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C)C=CC(=O)N1	REAL250004934397	0	30	-1.0	-42.43	265.14	-0.73	-43.16
CCCCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934398	0	33	-1.0	-42.40	287.58	0.16	-42.24
CCCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934399	0	30	-1.0	-42.20	266.08	-0.62	-42.82
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=CC(=O)N1	REAL250004934400	0	31	-1.0	-43.04	275.60	0.07	-42.97
CC(=CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1)C1CC1	REAL250004934401	0	35	-1.0	-44.33	301.52	1.36	-42.97
CC1=C(S(=O)(=O)[N-]C(=O)C=C2CCCC2)C=CC(=O)N1	REAL250004934402	0	35	-1.0	-45.71	300.02	1.21	-44.50
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934403	0	31	-1.0	-44.97	277.53	-1.31	-46.28
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934404	0	37	-1.0	-43.95	317.10	1.47	-42.48
COC(C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934405	0	31	-1.0	-44.97	277.53	-1.31	-46.28
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C2CC2)C=CC(=O)N1	REAL250004934406	0	37	-1.0	-42.44	312.55	1.35	-41.09
CC1=C(S(=O)(=O)[N-]C(=O)COC(C)C)C=CC(=O)N1	REAL250004934407	0	34	-1.0	-45.17	299.44	-0.30	-45.47
CC1=C(S(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C=CC(=O)N1	REAL250004934408	0	32	-1.0	-41.10	285.21	-3.89	-44.99
CCCOCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934409	0	34	-1.0	-44.82	300.66	-0.24	-45.06
CCC(OC)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934410	0	34	-1.0	-45.25	294.19	-0.62	-45.87
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NN2C)C=CC(=O)N1	REAL250004934411	0	31	-1.0	-42.01	281.16	-0.84	-42.85
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934412	0	36	-1.0	-43.71	299.24	0.29	-43.42
COC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934413	0	34	-1.0	-43.99	297.40	-0.77	-44.76
CC1=C(S(=O)(=O)[N-]C(=O)C2=CSC=N2)C=CC(=O)N1	REAL250004934414	0	27	-1.0	-49.03	267.93	-2.19	-51.22
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934415	0	34	-1.0	-45.08	295.60	0.80	-44.28
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)NC(=O)C=C2)N=CO1	REAL250004934416	0	30	-1.0	-47.92	279.12	-3.82	-51.74
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC2)C=CC(=O)N1	REAL250004934417	0	37	-1.0	-44.30	306.82	0.97	-43.33
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=CC(=O)N1	REAL250004934418	0	27	-1.0	-48.08	259.55	-4.67	-52.75
COCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934419	0	34	-1.0	-40.97	297.97	-1.63	-42.60
C=CCOCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934420	0	32	-1.0	-45.18	292.06	-0.47	-45.65
C=CCCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934421	0	31	-1.0	-42.08	278.90	-0.06	-42.14
CC1=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=CC(=O)N1	REAL250004934422	0	34	-1.0	-42.69	297.77	0.86	-41.83
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)C)C=CC(=O)N1	REAL250004934423	0	36	-1.0	-42.22	299.15	0.47	-41.75
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934424	0	34	-1.0	-46.09	291.03	-0.86	-46.95
CCCC(C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934425	0	36	-1.0	-43.03	304.75	0.67	-42.36
CC1=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=CC(=O)N1	REAL250004934426	0	32	-1.0	-43.29	280.25	0.32	-42.97
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=CC(=O)N1	REAL250004934427	0	34	-1.0	-43.36	292.57	0.60	-42.76
CCC=CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934428	0	31	-1.0	-44.48	279.26	-0.01	-44.49
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)NC(=O)C=C2)CC1	REAL250004934429	0	34	-1.0	-44.97	297.44	0.58	-44.39
CC1=C(S(=O)(=O)[N-]C(=O)CCC2CCC2)C=CC(=O)N1	REAL250004934430	0	37	-1.0	-42.86	314.40	1.38	-41.48
CC1=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=CC(=O)N1	REAL250004934431	0	30	-1.0	-44.51	272.34	-1.52	-46.03
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=CC(=O)N1	REAL250004934432	0	34	-1.0	-42.93	295.16	0.66	-42.27
CCC1(C(=O)[N-]S(=O)(=O)C2=C(C)NC(=O)C=C2)CCC1	REAL250004934433	0	37	-1.0	-45.03	308.33	0.91	-44.12
CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934434	0	34	-1.0	-40.98	300.11	-1.35	-42.33
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=CC(=O)N1	REAL250004934435	0	34	-1.0	-44.21	289.95	0.42	-43.79
C=CCCCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934436	0	34	-1.0	-42.34	300.39	0.72	-41.62
CCCC1(C(=O)[N-]S(=O)(=O)C2=C(C)NC(=O)C=C2)CC1	REAL250004934437	0	37	-1.0	-45.36	318.99	1.35	-44.01
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=CC(=O)N1	REAL250004934438	0	32	-1.0	-46.09	282.71	0.41	-45.68
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)C=CC(=O)N1	REAL250004934439	0	32	-1.0	-51.29	291.40	0.51	-50.78
CC1=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=CC(=O)N1	REAL250004934440	0	32	-1.0	-46.07	283.84	0.53	-45.54
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934441	0	37	-1.0	-44.06	308.85	1.16	-42.90
CC=C(C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934442	0	31	-1.0	-45.24	275.02	-0.01	-45.25
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CCC3)C=CC(=O)N1	REAL250004934443	0	35	-1.0	-45.06	302.50	1.26	-43.80
CCC(=CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1)CC	REAL250004934444	0	37	-1.0	-43.68	314.36	1.41	-42.27
CC1=C(S(=O)(=O)[N-]C(=O)C2(C(C)C)CC2)C=CC(=O)N1	REAL250004934445	0	37	-1.0	-45.02	309.41	1.11	-43.91
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=CC(=O)N1	REAL250004934446	0	34	-1.0	-43.77	291.13	0.41	-43.36
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=CC(=O)N1	REAL250004934447	0	31	-1.0	-44.04	274.81	0.07	-43.97
CSC=CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934448	0	29	-1.0	-43.64	280.24	-0.48	-44.12
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=CC(=O)N1	REAL250004934449	0	34	-1.0	-43.55	291.54	0.57	-42.98
CC1=C(S(=O)(=O)[N-]C(=O)CC2=CC=CO2)C=CC(=O)N1	REAL250004934450	0	31	-1.0	-44.89	285.35	-0.27	-45.16
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)NC(=O)C=C2)CCC1	REAL250004934451	0	35	-1.0	-45.34	298.89	1.17	-44.17
CC1=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=CC(=O)N1	REAL250004934452	0	34	-1.0	-43.86	291.78	0.52	-43.34
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=CC(=O)N1	REAL250004934453	0	32	-1.0	-40.42	281.83	-2.26	-42.68
CC1=C(S(=O)(=O)[N-]C(=O)C2CCCC2C)C=CC(=O)N1	REAL250004934454	0	37	-1.0	-43.83	303.45	0.98	-42.85
C#CCCCCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934455	0	35	-1.0	-42.55	314.86	1.46	-41.09
CC1=C(C(=O)[N-]S(=O)(=O)C2=C(C)NC(=O)C=C2)OC=N1	REAL250004934456	0	30	-1.0	-44.39	277.39	-3.87	-48.26
C#CCOCCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934457	0	33	-1.0	-41.91	305.90	-0.81	-42.72
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C2)C=CC(=O)N1	REAL250004934458	0	37	-1.0	-43.73	308.26	1.12	-42.61
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=CN=C2)C=CC(=O)N1	REAL250004934459	0	29	-1.0	-40.19	272.21	-1.06	-41.25
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCOCC2)C=CC(=O)N1	REAL250004934460	0	33	-1.0	-44.95	289.37	-1.27	-46.22
CC#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934461	0	35	-1.0	-44.81	315.19	1.63	-43.18
CC1=C(S(=O)(=O)[N-]C(=O)C2C=CCCC2)C=CC(=O)N1	REAL250004934462	0	35	-1.0	-43.95	298.30	0.98	-42.97
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934463	0	31	-1.0	-41.60	283.24	-3.70	-45.30
C#CCCCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934464	0	32	-1.0	-43.92	293.36	0.68	-43.24
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=CC(=O)N1	REAL250004934465	0	34	-1.0	-42.92	295.22	0.53	-42.39
CCC(C)CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934466	0	36	-1.0	-42.11	301.04	0.65	-41.46
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=CC(=O)N1	REAL250004934467	0	31	-1.0	-44.15	276.32	0.03	-44.12
CC1=CC(C(=O)[N-]S(=O)(=O)C2=C(C)NC(=O)C=C2)=CO1	REAL250004934468	0	31	-1.0	-46.88	286.87	-0.28	-47.16
CC1=C(S(=O)(=O)[N-]C(=O)CC2=NNC=C2)C=CC(=O)N1	REAL250004934469	0	31	-1.0	-50.60	283.74	-2.03	-52.63
CC1=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C)C=CC(=O)N1	REAL250004934470	0	33	-1.0	-40.60	287.07	0.01	-40.59
CC1=C(S(=O)(=O)[N-]C(=O)CC2=COC=C2)C=CC(=O)N1	REAL250004934471	0	31	-1.0	-44.48	285.41	-0.53	-45.01
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=CC(=O)N1	REAL250004934472	0	31	-1.0	-44.16	276.33	0.03	-44.13
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NC=N2)C=CC(=O)N1	REAL250004934473	0	29	-1.0	-44.60	273.14	-1.17	-45.77
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CCC2)C=CC(=O)N1	REAL250004934474	0	31	-1.0	-42.73	277.78	-0.07	-42.80
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=NN2C)C=CC(=O)N1	REAL250004934475	0	30	-1.0	-39.19	276.25	-2.33	-41.52
CC1=C(S(=O)(=O)[N-]C(=O)C2=NC=CS2)C=CC(=O)N1	REAL250004934476	0	27	-1.0	-45.62	268.66	-2.06	-47.68
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C#N)C=CC(=O)N1	REAL250004934477	0	34	-1.0	-35.99	297.08	0.11	-35.88
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C#CCOCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934579	0	30	-1.0	-46.98	284.95	-0.51	-47.49
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004934580	0	30	-1.0	-45.44	277.80	0.53	-44.91
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=CC(=O)N1	REAL250004934581	0	29	-1.0	-42.95	269.05	-5.03	-47.98
CC1=C(S(=O)(=O)[N-]C(=O)C=CC2CCC2)C=CC(=O)N1	REAL250004934582	0	35	-1.0	-44.90	306.66	1.25	-43.65
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=C(C)NC(=O)C=C2)O1	REAL250004934583	0	30	-1.0	-44.60	281.35	-3.65	-48.25
CC(=O)[N-]S(=O)(=O)C1=CC=C(SC(F)(F)F)C=C1	REAL250004934584	0	25	-1.0	-43.72	260.99	1.50	-42.22
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=N1	REAL250004934585	0	34	-1.0	-52.08	307.92	1.31	-50.77
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2CC2)C=N1	REAL250004934586	0	34	-1.0	-49.30	298.38	1.81	-47.49
CC(C)CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934587	0	39	-1.0	-48.05	330.54	2.34	-45.71
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=N1	REAL250004934588	0	34	-1.0	-52.29	308.24	1.31	-50.98
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=N1	REAL250004934589	0	37	-1.0	-49.69	319.05	2.26	-47.43
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=N1	REAL250004934590	0	40	-1.0	-49.78	335.36	2.85	-46.93
CCOCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934591	0	37	-1.0	-50.70	326.89	1.32	-49.38
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934592	0	37	-1.0	-50.41	321.81	2.28	-48.13
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2CC2C)C=N1	REAL250004934593	0	37	-1.0	-50.32	324.21	2.43	-47.89
CSCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934594	0	34	-1.0	-49.25	315.38	1.40	-47.85
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934595	0	39	-1.0	-48.96	330.98	2.27	-46.69
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=N1	REAL250004934596	0	39	-1.0	-49.24	332.75	2.17	-47.07
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C(C)C)C=N1	REAL250004934597	0	36	-1.0	-47.96	308.41	1.69	-46.27
CCCCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934598	0	39	-1.0	-48.29	335.31	2.52	-45.77
CCCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934599	0	36	-1.0	-48.15	313.81	1.74	-46.41
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=N1	REAL250004934600	0	37	-1.0	-48.80	323.25	2.51	-46.29
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934601	0	37	-1.0	-50.43	320.80	1.11	-49.32
COC(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934602	0	37	-1.0	-50.43	320.80	1.11	-49.32
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934603	0	40	-1.0	-50.80	338.87	3.22	-47.58
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=N1	REAL250004934604	0	33	-1.0	-53.36	302.75	-2.18	-55.54
C=CCCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934605	0	37	-1.0	-47.46	322.17	2.35	-45.11
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=N1	REAL250004934606	0	40	-1.0	-47.77	340.96	3.35	-44.42
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=N1	REAL250004934607	0	38	-1.0	-48.69	323.40	2.80	-45.89
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=N1	REAL250004934608	0	40	-1.0	-48.58	335.75	3.09	-45.49
CCC=CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934609	0	37	-1.0	-50.48	326.99	2.34	-48.14
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(CC(C)C)N=C2)CC1	REAL250004934610	0	40	-1.0	-50.82	340.90	3.00	-47.82
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=N1	REAL250004934611	0	36	-1.0	-50.72	320.08	0.84	-49.88
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C(C)C2CC2)C=N1	REAL250004934612	0	40	-1.0	-49.02	337.71	3.12	-45.90
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=N1	REAL250004934613	0	40	-1.0	-50.15	333.09	2.85	-47.30
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934614	0	40	-1.0	-48.12	348.12	3.08	-45.04
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=N1	REAL250004934615	0	38	-1.0	-51.70	325.88	2.91	-48.79
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=N1	REAL250004934616	0	38	-1.0	-52.09	331.49	2.97	-49.12
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934617	0	37	-1.0	-51.07	318.29	2.39	-48.68
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C)C2)C=N1	REAL250004934618	0	40	-1.0	-49.55	338.77	2.85	-46.70
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=N1	REAL250004934619	0	37	-1.0	-49.80	318.06	2.48	-47.32
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=N1	REAL250004934620	0	40	-1.0	-49.83	339.42	2.97	-46.86
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=N1	REAL250004934621	0	40	-1.0	-49.80	339.43	2.97	-46.83
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934622	0	38	-1.0	-49.70	341.09	3.04	-46.66
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=N1	REAL250004934623	0	40	-1.0	-48.60	343.25	3.01	-45.59
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004934624	0	37	-1.0	-49.82	319.74	2.48	-47.34
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=N1	REAL250004934625	0	37	-1.0	-50.27	324.18	2.43	-47.84
CCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934626	0	33	-1.0	-47.90	292.31	0.97	-46.93
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934627	0	40	-1.0	-51.33	339.26	3.08	-48.25
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934628	0	40	-1.0	-49.83	341.14	3.23	-46.60
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934629	0	40	-1.0	-49.60	339.03	3.09	-46.51
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934630	0	40	-1.0	-48.53	337.05	2.62	-45.91
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934631	0	40	-1.0	-49.87	340.14	3.20	-46.67
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=N1	REAL250004934632	0	37	-1.0	-51.88	334.65	2.26	-49.62
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC2C)C=N1	REAL250004934633	0	40	-1.0	-48.82	342.57	3.14	-45.68
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=N1	REAL250004934634	0	38	-1.0	-50.26	330.80	3.28	-46.98
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=N1	REAL250004934635	0	34	-1.0	-47.90	305.04	1.84	-46.06
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934636	0	40	-1.0	-50.24	348.49	3.11	-47.13
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C(C)CF)C=N1	REAL250004934637	0	36	-1.0	-43.46	314.20	1.80	-41.66
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=N1	REAL250004934638	0	35	-1.0	-44.77	319.35	2.23	-42.54
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=N1	REAL250004934639	0	35	-1.0	-57.09	319.80	2.05	-55.04
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934640	0	40	-1.0	-47.56	343.78	3.01	-44.55
CC(C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1)=C1CC1	REAL250004934641	0	38	-1.0	-51.60	332.74	3.34	-48.26
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934642	0	36	-1.0	-46.53	315.83	1.83	-44.70
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=N1	REAL250004934643	0	34	-1.0	-53.04	304.59	1.86	-51.18
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=N1	REAL250004934644	0	38	-1.0	-50.16	333.41	3.21	-46.95
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004934645	0	37	-1.0	-49.82	319.74	2.48	-47.34
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934646	0	37	-1.0	-50.97	325.26	1.05	-49.92
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=N1	REAL250004934647	0	40	-1.0	-51.14	343.70	3.07	-48.07
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934648	0	36	-1.0	-52.19	328.22	1.90	-50.29
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004934649	0	36	-1.0	-51.52	325.68	2.92	-48.60
CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL250004934650	0	27	-1.0	-50.24	252.55	2.36	-47.88
CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C(F)(F)F	REAL250004934651	0	30	-1.0	-50.49	272.87	3.14	-47.35
O=C([N-]S(=O)(=O)N1CCSCC1)C1CCOCC1	REAL250004934652	0	35	-1.0	-45.40	296.77	-0.04	-45.44
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CC=CN=C1	REAL250004934653	0	30	-1.0	-45.71	275.85	0.49	-45.22
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CC=CO1	REAL250004934654	0	28	-1.0	-48.16	263.27	0.15	-48.01
O=C([N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004934655	0	28	-1.0	-45.59	254.06	0.61	-44.98
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CC=CC=C1	REAL250004934656	0	31	-1.0	-49.23	281.18	2.22	-47.01
CC(C)CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934657	0	33	-1.0	-43.41	281.47	1.24	-42.17
O=C([N-]S(=O)(=O)N1CCSCC1)C1CCCCC1	REAL250004934658	0	37	-1.0	-45.67	305.72	2.37	-43.30
CCCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934659	0	36	-1.0	-44.11	308.04	2.16	-41.95
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CSC=C1	REAL250004934660	0	28	-1.0	-48.22	272.37	1.08	-47.14
CC1=C(C(=O)[N-]S(=O)(=O)N2CCSCC2)C=CO1	REAL250004934661	0	31	-1.0	-47.16	281.63	0.95	-46.21
O=C(CC1C=CCC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934662	0	35	-1.0	-46.24	299.38	2.37	-43.87
O=C([N-]S(=O)(=O)N1CCSCC1)C1=COC=C1	REAL250004934663	0	28	-1.0	-48.32	263.62	0.16	-48.16
O=C([N-]S(=O)(=O)N1CCSCC1)C1CCC1	REAL250004934664	0	31	-1.0	-45.53	270.30	1.12	-44.41
O=C([N-]S(=O)(=O)N1CCSCC1)C1CCCC1	REAL250004934665	0	34	-1.0	-45.06	286.31	1.75	-43.31
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CC=CS1	REAL250004934666	0	28	-1.0	-47.43	272.39	1.15	-46.28
CC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934667	0	36	-1.0	-42.33	296.44	1.76	-40.57
CCOCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934668	0	31	-1.0	-46.63	278.12	0.17	-46.46
CC(C)=CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934669	0	31	-1.0	-46.28	273.04	1.14	-45.14
CC(C)CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934670	0	36	-1.0	-44.28	304.10	1.89	-42.39
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCSCC2)C=N1	REAL250004934671	0	31	-1.0	-47.98	285.61	-0.10	-48.08
O=C([N-]S(=O)(=O)N1CCSCC1)C1CC=CCC1	REAL250004934672	0	35	-1.0	-45.10	297.54	2.27	-42.83
N#CCSCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934673	0	29	-1.0	-47.34	287.42	0.89	-46.45
CN1C=CC=C1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934674	0	32	-1.0	-49.60	285.27	2.07	-47.53
COC(=O)NCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934675	0	32	-1.0	-40.97	293.04	-3.07	-44.04
CSC(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934676	0	31	-1.0	-46.38	285.15	0.83	-45.55
CCSCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934677	0	34	-1.0	-41.95	309.45	1.99	-39.96
O=C([N-]S(=O)(=O)N1CCSCC1)C1COCCO1	REAL250004934678	0	33	-1.0	-46.01	288.66	-0.78	-46.79
COCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934679	0	34	-1.0	-45.34	298.42	-0.29	-45.63
CCOC(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934680	0	34	-1.0	-47.44	298.34	0.87	-46.57
CCOCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934681	0	37	-1.0	-45.81	320.57	0.63	-45.18
CC(C)OCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934682	0	37	-1.0	-42.71	319.34	0.61	-42.10
CC1=CNC=C1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934683	0	32	-1.0	-53.69	286.56	0.69	-53.00
O=C(COCC1CC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934684	0	35	-1.0	-47.20	309.79	1.76	-45.44
O=C(CC1CCCC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934685	0	37	-1.0	-45.00	306.74	2.46	-42.54
CC1CC1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934686	0	31	-1.0	-46.19	275.43	1.28	-44.91
CCC(CC)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934687	0	36	-1.0	-44.38	298.35	2.36	-42.02
CCCCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934688	0	39	-1.0	-43.95	329.54	2.94	-41.01
CC(=O)NCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934689	0	34	-1.0	-51.52	304.35	-1.86	-53.38
O=C(CC1CCCO1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934690	0	35	-1.0	-49.80	299.59	0.82	-48.98
CCOC1CC1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934691	0	35	-1.0	-43.79	309.33	0.55	-43.24
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934692	0	34	-1.0	-43.19	302.76	-1.65	-44.84
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCSCC2)O1	REAL250004934693	0	31	-1.0	-49.25	285.54	0.94	-48.31
C=CCSCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934694	0	32	-1.0	-45.40	300.88	1.71	-43.69
CC1=C(C(=O)[N-]S(=O)(=O)N2CCSCC2)OC=C1	REAL250004934695	0	31	-1.0	-48.46	281.19	0.83	-47.63
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934696	0	34	-1.0	-45.54	299.61	-0.19	-45.73
CC(C)SCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934697	0	34	-1.0	-45.76	306.34	1.78	-43.98
CSCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934698	0	28	-1.0	-44.70	266.31	0.30	-44.40
CCC(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934699	0	33	-1.0	-44.84	282.22	1.13	-43.71
CSCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934700	0	31	-1.0	-42.22	288.28	1.07	-41.15
CC(C)(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934701	0	33	-1.0	-45.20	283.97	1.02	-44.18
CC(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934702	0	30	-1.0	-44.31	264.09	0.49	-43.82
CCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934703	0	33	-1.0	-43.75	286.24	1.42	-42.33
CCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934704	0	30	-1.0	-44.02	265.04	0.59	-43.43
O=C(CC1CC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934705	0	31	-1.0	-44.61	274.51	1.37	-43.24
CCCSCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934706	0	34	-1.0	-45.12	309.57	1.95	-43.17
CC(=CC(=O)[N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004934707	0	35	-1.0	-46.44	300.47	2.57	-43.87
O=C(C=C1CCCC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934708	0	35	-1.0	-47.05	297.97	2.47	-44.58
COC(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934709	0	31	-1.0	-46.90	276.49	-0.08	-46.98
CCOC(CC)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934710	0	37	-1.0	-46.60	319.37	1.74	-44.86
CCCC(C)=CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934711	0	37	-1.0	-45.80	316.21	2.68	-43.12
COC(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934712	0	31	-1.0	-46.90	276.49	-0.08	-46.98
CC(CC(=O)[N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004934713	0	37	-1.0	-44.04	311.60	2.67	-41.37
CC(C)OCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934714	0	34	-1.0	-46.93	298.39	0.91	-46.02
C=CCCOCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934715	0	35	-1.0	-46.35	312.43	1.54	-44.81
O=C([N-]S(=O)(=O)N1CCSCC1)C1CNC(=O)C1	REAL250004934716	0	32	-1.0	-41.26	283.79	-2.55	-43.81
CCCOCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934717	0	34	-1.0	-46.64	299.62	0.98	-45.66
COCCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934718	0	37	-1.0	-43.72	320.21	0.45	-43.27
CCC(OC)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934719	0	34	-1.0	-45.88	297.82	0.74	-45.14
CN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934720	0	31	-1.0	-43.87	280.14	0.37	-43.50
CCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934721	0	36	-1.0	-45.94	298.20	1.51	-44.43
COC(C)CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934722	0	34	-1.0	-46.11	296.35	0.45	-45.66
CCCC(C)CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934723	0	39	-1.0	-43.93	321.50	2.62	-41.31
O=C([N-]S(=O)(=O)N1CCSCC1)C1CCCOC1	REAL250004934724	0	35	-1.0	-43.07	296.44	0.02	-43.05
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CSC=N1	REAL250004934725	0	27	-1.0	-50.51	266.55	-0.95	-51.46
CCC=C(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934726	0	34	-1.0	-47.35	294.55	2.01	-45.34
CC1=C(C(=O)[N-]S(=O)(=O)N2CCSCC2)N=CO1	REAL250004934727	0	30	-1.0	-49.56	276.45	-2.54	-52.10
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCCC1	REAL250004934728	0	37	-1.0	-46.09	305.63	2.27	-43.82
O=C([N-]S(=O)(=O)N1CCSCC1)C1=COC=N1	REAL250004934729	0	27	-1.0	-49.22	258.13	-3.32	-52.54
COCC(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934730	0	34	-1.0	-42.57	296.92	-0.41	-42.98
C=CCOCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934731	0	32	-1.0	-46.91	291.02	0.75	-46.16
CCCCOCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934732	0	37	-1.0	-46.44	321.11	1.76	-44.68
CSCC(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934733	0	34	-1.0	-42.62	306.68	1.63	-40.99
C=CCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934734	0	31	-1.0	-43.84	277.85	1.15	-42.69
O=C(CCC1CC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934735	0	34	-1.0	-44.22	296.65	2.16	-42.06
CC(C)C(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934736	0	36	-1.0	-44.35	298.11	1.69	-42.66
CC(C(=O)[N-]S(=O)(=O)N1CCSCC1)C(C)(C)C	REAL250004934737	0	39	-1.0	-43.54	310.00	2.05	-41.49
COC(C)(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934738	0	34	-1.0	-48.23	289.99	0.36	-47.87
CCCC(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934739	0	36	-1.0	-45.02	303.71	1.88	-43.14
CC(C)(C)CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934740	0	39	-1.0	-44.05	319.98	2.33	-41.72
O=C([N-]S(=O)(=O)N1CCSCC1)C1CC=CC1	REAL250004934741	0	32	-1.0	-44.52	278.75	1.64	-42.88
O=C(CC1CCOC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934742	0	35	-1.0	-44.04	297.46	-0.08	-44.12
O=C(CC1CCC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934743	0	34	-1.0	-44.97	291.45	1.89	-43.08
CCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934744	0	39	-1.0	-42.52	310.66	2.24	-40.28
CCC=CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934745	0	31	-1.0	-46.37	278.22	1.19	-45.18
CCC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004934746	0	34	-1.0	-46.21	294.52	1.98	-44.23
O=C(CCC1CCC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934747	0	37	-1.0	-43.95	312.99	2.72	-41.23
O=C([N-]S(=O)(=O)N1CCSCC1)C1=COCC1	REAL250004934748	0	30	-1.0	-46.57	271.30	-0.30	-46.87
CC(C(=O)[N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004934749	0	34	-1.0	-44.04	293.72	2.01	-42.03
CCC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCC1	REAL250004934750	0	37	-1.0	-47.54	307.28	2.13	-45.41
CCOCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934751	0	34	-1.0	-42.03	298.77	-0.09	-42.12
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCC1	REAL250004934752	0	34	-1.0	-46.54	288.91	1.63	-44.91
C=CCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934753	0	34	-1.0	-44.15	299.35	1.94	-42.21
CCCC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004934754	0	37	-1.0	-47.18	317.65	2.61	-44.57
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CCCC1	REAL250004934755	0	32	-1.0	-48.09	281.59	1.71	-46.38
CN1C=CC(C(=O)[N-]S(=O)(=O)N2CCSCC2)=C1	REAL250004934756	0	32	-1.0	-53.17	290.05	1.77	-51.40
O=C(C=C1CCC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934757	0	32	-1.0	-47.99	282.74	1.83	-46.16
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCCO1	REAL250004934758	0	35	-1.0	-47.93	298.26	-0.02	-47.95
CCC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)COC1	REAL250004934759	0	35	-1.0	-46.21	298.44	-0.21	-46.42
COCC(C)CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934760	0	37	-1.0	-44.63	314.41	0.36	-44.27
CCC1(C)CC1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934761	0	37	-1.0	-46.18	307.43	2.46	-43.72
CC=C(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934762	0	31	-1.0	-47.45	273.97	1.19	-46.26
O=C([N-]S(=O)(=O)N1CCSCC1)C1CC12CCC2	REAL250004934763	0	35	-1.0	-46.46	301.07	2.59	-43.87
CCC(CC)CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934764	0	39	-1.0	-44.67	318.03	2.46	-42.21
CCC(=CC(=O)[N-]S(=O)(=O)N1CCSCC1)CC	REAL250004934765	0	37	-1.0	-45.86	313.31	2.63	-43.23
CC(C)C1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004934766	0	37	-1.0	-47.30	309.19	2.22	-45.08
O=C([N-]S(=O)(=O)N1CCSCC1)C1CCSC1	REAL250004934767	0	32	-1.0	-40.72	288.03	1.45	-39.27
CC1CC(C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004934768	0	34	-1.0	-45.33	290.91	1.81	-43.52
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004934769	0	31	-1.0	-45.67	273.46	1.33	-44.34
CSC=CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934770	0	29	-1.0	-45.40	279.20	0.74	-44.66
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934771	0	34	-1.0	-45.18	290.38	1.87	-43.31
COCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934772	0	37	-1.0	-43.20	315.57	0.22	-42.98
O=C(CC1=CC=CO1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934773	0	31	-1.0	-46.50	284.30	0.95	-45.55
CSC(C)CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934774	0	34	-1.0	-46.46	304.10	1.64	-44.82
CCC(SC)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934775	0	34	-1.0	-43.03	305.43	1.69	-41.34
O=C([N-]S(=O)(=O)N1CCSCC1)C1CCCCO1	REAL250004934776	0	35	-1.0	-47.93	297.50	1.26	-46.67
CC1=C(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCC1	REAL250004934777	0	35	-1.0	-47.67	297.84	2.39	-45.28
CCC(C)OCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934778	0	37	-1.0	-46.86	318.86	1.76	-45.10
CC1(C)CC1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934779	0	34	-1.0	-45.68	290.67	1.82	-43.86
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)COC1	REAL250004934780	0	32	-1.0	-41.68	280.48	-1.02	-42.70
CC1CCCC1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934781	0	37	-1.0	-45.84	307.25	2.34	-43.50
CC(C)(C)OCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934782	0	37	-1.0	-47.07	312.12	1.35	-45.72
C#CCCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934783	0	35	-1.0	-44.15	313.82	2.67	-41.48
COCC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004934784	0	35	-1.0	-48.50	303.25	1.05	-47.45
CC1=C(C(=O)[N-]S(=O)(=O)N2CCSCC2)OC=N1	REAL250004934785	0	30	-1.0	-45.85	276.31	-2.57	-48.42
C#CCOCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934786	0	33	-1.0	-43.23	304.86	0.41	-42.82
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004934787	0	37	-1.0	-45.18	307.83	2.37	-42.81
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CN=CN=C1	REAL250004934788	0	29	-1.0	-41.50	271.09	0.24	-41.26
CCC(C)(CC)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934789	0	39	-1.0	-46.14	313.84	2.03	-44.11
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CCOCC1	REAL250004934790	0	33	-1.0	-46.96	288.25	0.03	-46.93
CC#CCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934791	0	35	-1.0	-46.08	313.85	2.89	-43.19
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCOC1	REAL250004934792	0	35	-1.0	-46.74	296.23	-0.28	-47.02
O=C([N-]S(=O)(=O)N1CCSCC1)C1C=CCCC1	REAL250004934793	0	35	-1.0	-45.28	296.89	2.30	-42.98
COC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCC1	REAL250004934794	0	35	-1.0	-44.98	297.94	0.10	-44.88
CC(=O)NCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934795	0	31	-1.0	-42.26	281.91	-2.44	-44.70
COC(C)CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934796	0	37	-1.0	-45.46	318.25	0.44	-45.02
CCC(C)C(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934797	0	39	-1.0	-44.48	316.12	2.32	-42.16
C#CCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934798	0	32	-1.0	-45.27	292.03	1.94	-43.33
CC1(CC(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004934799	0	34	-1.0	-43.95	294.25	1.90	-42.05
CCC(C)CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934800	0	36	-1.0	-43.57	299.70	1.91	-41.66
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934801	0	31	-1.0	-45.69	275.14	1.33	-44.36
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCSCC2)=CO1	REAL250004934802	0	31	-1.0	-48.46	285.53	0.98	-47.48
O=C(CC1=NNC=C1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934803	0	31	-1.0	-52.02	282.64	-0.74	-52.76
CC1CC(C(=O)[N-]S(=O)(=O)N2CCSCC2)CO1	REAL250004934804	0	35	-1.0	-42.30	298.21	-0.07	-42.37
CC(C)C(F)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934805	0	33	-1.0	-44.69	290.81	1.13	-43.56
O=C(CC1=COC=C1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934806	0	31	-1.0	-45.45	283.99	0.82	-44.63
COC(C(=O)[N-]S(=O)(=O)N1CCSCC1)C(C)C	REAL250004934807	0	37	-1.0	-46.55	315.76	1.33	-45.22
O=C([N-]S(=O)(=O)N1CCSCC1)C1(F)CCCC1	REAL250004934808	0	34	-1.0	-44.32	292.44	1.76	-42.56
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934809	0	31	-1.0	-45.67	275.14	1.33	-44.34
CC(=O)CCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934810	0	35	-1.0	-52.50	309.33	1.33	-51.17
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CC=NC=N1	REAL250004934811	0	29	-1.0	-45.60	271.72	0.18	-45.42
O=C([N-]S(=O)(=O)N1CCSCC1)C1CCC(F)C1	REAL250004934812	0	34	-1.0	-42.95	293.29	1.85	-41.10
O=C([N-]S(=O)(=O)N1CCSCC1)C1(F)CCC1	REAL250004934813	0	31	-1.0	-44.14	275.91	1.19	-42.95
CCCCC(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934814	0	39	-1.0	-44.94	325.21	2.66	-42.28
CN1N=NC=C1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934815	0	30	-1.0	-40.31	275.15	-1.03	-41.34
COC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934816	0	37	-1.0	-46.85	305.80	1.15	-45.70
O=C([N-]S(=O)(=O)N1CCSCC1)C1=NC=CS1	REAL250004934817	0	27	-1.0	-46.91	267.29	-0.82	-47.73
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934818	0	34	-1.0	-36.69	295.73	1.38	-35.31
CCC(C)(OC)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934819	0	37	-1.0	-44.66	306.58	0.08	-44.58
O=C(CCC(F)F)[N-]S(=O)(=O)N1CCSCC1	REAL250004934820	0	30	-1.0	-43.46	277.70	0.86	-42.60
CC=C(CC)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934821	0	34	-1.0	-47.85	294.95	1.89	-45.96
O=C(CC1OCCO1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934822	0	33	-1.0	-46.76	290.38	-0.62	-47.38
COC(C(=O)[N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004934823	0	35	-1.0	-47.16	308.68	1.46	-45.70
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934824	0	35	-1.0	-43.99	297.59	-0.07	-44.06
CSC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004934825	0	32	-1.0	-44.37	298.26	1.73	-42.64
CCC(C)CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934826	0	39	-1.0	-43.86	322.04	2.59	-41.27
CC1(C)CC(C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004934827	0	37	-1.0	-45.25	304.94	2.09	-43.16
O=C(COC(F)F)[N-]S(=O)(=O)N1CCSCC1	REAL250004934828	0	28	-1.0	-44.39	267.57	-0.39	-44.78
CN1N=CC(C(=O)[N-]S(=O)(=O)N2CCSCC2)=N1	REAL250004934829	0	30	-1.0	-46.88	279.60	-1.72	-48.60
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934830	0	34	-1.0	-45.85	296.54	2.09	-43.76
O=C([N-]S(=O)(=O)N1CCSCC1)C1CC1(F)F	REAL250004934831	0	28	-1.0	-44.56	265.55	0.81	-43.75
CC(C)CCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934832	0	39	-1.0	-43.84	325.31	2.71	-41.13
O=C([N-]S(=O)(=O)N1CCSCC1)C1=NSC=C1	REAL250004934833	0	27	-1.0	-48.95	265.87	-0.40	-49.35
C#CCOC(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934834	0	33	-1.0	-49.34	304.12	1.41	-47.93
CCC(C)=CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934835	0	34	-1.0	-46.01	294.71	1.90	-44.11
C=CC(C)(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934836	0	34	-1.0	-44.86	292.73	1.42	-43.44
O=C(CSC1CC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934837	0	32	-1.0	-45.49	298.66	1.98	-43.51
O=C([N-]S(=O)(=O)N1CCSCC1)[C@H]1C[C@@H]1C1CC1	REAL250004934838	0	35	-1.0	-46.19	307.45	2.90	-43.29
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934839	0	37	-1.0	-45.62	313.13	2.12	-43.50
CCC1CC1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934840	0	34	-1.0	-45.66	291.37	2.05	-43.61
N#CCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934841	0	31	-1.0	-47.44	285.60	1.16	-46.28
N#CC1(CC(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004934842	0	32	-1.0	-51.83	291.20	1.49	-50.34
CCCC(OC)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934843	0	37	-1.0	-47.36	314.65	1.36	-46.00
CN1C=CC(C(=O)[N-]S(=O)(=O)N2CCSCC2)=N1	REAL250004934844	0	31	-1.0	-54.86	284.74	-0.08	-54.94
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934845	0	37	-1.0	-46.21	318.34	2.83	-43.38
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CN=CS1	REAL250004934846	0	27	-1.0	-45.87	267.35	-0.72	-46.59
O=C(CCCC1CC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934847	0	37	-1.0	-44.33	318.15	2.94	-41.39
CC1CC1CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934848	0	34	-1.0	-44.86	295.85	2.04	-42.82
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCSCC2)N=N1	REAL250004934849	0	30	-1.0	-49.66	280.21	-1.57	-51.23
CN1C=NC=C1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934850	0	31	-1.0	-47.82	280.34	1.73	-46.09
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934851	0	35	-1.0	-44.31	307.44	2.11	-42.20
O=C([N-]S(=O)(=O)N1CCSCC1)C1(F)CCOC1	REAL250004934852	0	32	-1.0	-42.91	283.76	-0.86	-43.77
O=C([N-]S(=O)(=O)N1CCSCC1)C1(CCF)CC1	REAL250004934853	0	34	-1.0	-43.96	302.74	1.98	-41.98
CC(C)(C(=O)[N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004934854	0	37	-1.0	-46.44	307.53	2.28	-44.16
CC(C(=O)[N-]S(=O)(=O)N1CCSCC1)C1CCC1	REAL250004934855	0	37	-1.0	-45.79	310.73	2.43	-43.36
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004934856	0	30	-1.0	-40.17	282.73	1.01	-39.16
O=C([N-]S(=O)(=O)N1CCSCC1)C1CC12CC2	REAL250004934857	0	32	-1.0	-46.20	286.22	2.13	-44.07
O=C([N-]S(=O)(=O)N1CCSCC1)C(F)=C1CCC1	REAL250004934858	0	32	-1.0	-46.04	289.05	1.91	-44.13
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC1F	REAL250004934859	0	31	-1.0	-50.24	278.45	1.39	-48.85
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934860	0	37	-1.0	-44.30	308.81	1.97	-42.33
O=C([N-]S(=O)(=O)N1CCSCC1)C1(F)CC1	REAL250004934861	0	28	-1.0	-43.48	260.42	0.71	-42.77
COC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004934862	0	32	-1.0	-44.02	283.86	-0.12	-44.14
O=C([N-]S(=O)(=O)N1CCSCC1)C1CCC(=O)C1	REAL250004934863	0	33	-1.0	-42.36	290.26	0.86	-41.50
O=C([N-]S(=O)(=O)N1CCSCC1)C1(CF)CCC1	REAL250004934864	0	34	-1.0	-48.17	293.36	2.01	-46.16
N#CCCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934865	0	34	-1.0	-45.14	307.39	1.89	-43.25
O=C([N-]S(=O)(=O)N1CCSCC1)C1(CF)CC1	REAL250004934866	0	31	-1.0	-41.78	278.18	1.41	-40.37
O=C([N-]S(=O)(=O)N1CCSCC1)[C@]12C[C@H]1COC2	REAL250004934867	0	33	-1.0	-43.50	290.00	-0.09	-43.59
CCCC(C)(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934868	0	39	-1.0	-46.25	319.70	2.28	-43.97
O=C([N-]S(=O)(=O)N1CCSCC1)C1CC2CC2C1	REAL250004934869	0	35	-1.0	-45.68	297.88	2.45	-43.23
CC1(C)CCC1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934870	0	37	-1.0	-46.41	308.33	2.08	-44.33
CCCC=CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934871	0	34	-1.0	-46.17	299.72	1.97	-44.20
CC1=COC=C1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934872	0	31	-1.0	-48.17	282.48	0.83	-47.34
COCC(OC)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934873	0	35	-1.0	-45.33	306.99	-0.63	-45.96
COC1CC(C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004934874	0	35	-1.0	-45.15	303.63	0.10	-45.05
CC(CF)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934875	0	30	-1.0	-39.82	270.07	0.61	-39.21
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1COC(=O)N1	REAL250004934876	0	30	-1.0	-43.45	275.68	-3.53	-46.98
O=C([N-]S(=O)(=O)N1CCSCC1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004934877	0	33	-1.0	-45.68	289.73	0.01	-45.67
O=C([N-]S(=O)(=O)N1CCSCC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004934878	0	35	-1.0	-45.19	297.51	2.49	-42.70
O=C([N-]S(=O)(=O)N1CCSCC1)C1CC2(CC2)C1	REAL250004934879	0	35	-1.0	-45.52	302.66	2.50	-43.02
CC1=NOC=C1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934880	0	30	-1.0	-42.79	277.66	0.17	-42.62
O=C([N-]S(=O)(=O)N1CCSCC1)[C@H]1CCC(=O)O1	REAL250004934881	0	31	-1.0	-46.66	281.89	1.09	-45.57
CCOC(C)(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934882	0	37	-1.0	-48.67	311.85	1.28	-47.39
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CC=CN=N1	REAL250004934883	0	29	-1.0	-49.70	271.76	-0.73	-50.43
COCC=CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934884	0	32	-1.0	-47.32	290.49	-0.53	-47.85
CC1=CON=C1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934885	0	30	-1.0	-50.64	276.92	0.02	-50.62
CN1N=NC(C(=O)[N-]S(=O)(=O)N2CCSCC2)=N1	REAL250004934886	0	29	-1.0	-48.31	274.56	-2.16	-50.47
CC1=COC(C(=O)[N-]S(=O)(=O)N2CCSCC2)=C1	REAL250004934887	0	31	-1.0	-48.33	285.16	0.84	-47.49
CC1=C(C(=O)[N-]S(=O)(=O)N2CCSCC2)NC=N1	REAL250004934888	0	31	-1.0	-45.78	280.00	0.21	-45.57
CCCC(CC)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934889	0	39	-1.0	-45.06	321.14	2.63	-42.43
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934890	0	37	-1.0	-41.94	305.10	2.16	-39.78
O=C(COC1CC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934891	0	32	-1.0	-47.53	288.49	0.96	-46.57
CC1COC(C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004934892	0	35	-1.0	-48.69	300.32	1.03	-47.66
O=C([N-]S(=O)(=O)N1CCSCC1)C1(C2CC2)CC1	REAL250004934893	0	35	-1.0	-46.40	298.22	2.82	-43.58
C#CCSCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934894	0	30	-1.0	-46.66	293.85	1.68	-44.98
O=C([N-]S(=O)(=O)N1CCSCC1)C1=NC=CC=N1	REAL250004934895	0	29	-1.0	-55.11	272.67	-0.48	-55.59
O=C(CC1=CON=C1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934896	0	30	-1.0	-43.47	278.24	0.26	-43.21
O=C([N-]S(=O)(=O)N1CCSCC1)[C@]12C[C@H]1CCC2	REAL250004934897	0	35	-1.0	-47.59	299.22	2.44	-45.15
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)C=CCC1	REAL250004934898	0	35	-1.0	-45.51	298.95	2.13	-43.38
C=CC(CC)CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934899	0	37	-1.0	-42.82	314.79	2.47	-40.35
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CC=C(F)O1	REAL250004934900	0	28	-1.0	-42.53	269.74	0.28	-42.25
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC=CC1	REAL250004934901	0	35	-1.0	-45.49	298.70	2.12	-43.37
CNC(=O)CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934902	0	34	-1.0	-45.60	303.16	-1.86	-47.46
CC1(CCC(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004934903	0	37	-1.0	-44.44	313.00	2.52	-41.92
O=C([N-]S(=O)(=O)N1CCSCC1)C1CCC1F	REAL250004934904	0	31	-1.0	-43.97	276.91	1.20	-42.77
COC1(CC(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004934905	0	35	-1.0	-47.04	306.01	0.91	-46.13
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1C[C@H]1CF	REAL250004934906	0	31	-1.0	-46.01	281.74	1.46	-44.55
CC(C)(CF)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934907	0	33	-1.0	-40.18	288.97	1.11	-39.07
O=C([N-]S(=O)(=O)N1CCSCC1)C1CC=CCO1	REAL250004934908	0	33	-1.0	-48.02	289.63	1.09	-46.93
O=C(CC1CC(F)C1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934909	0	34	-1.0	-43.29	298.09	1.98	-41.31
C=C(C)CCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934910	0	37	-1.0	-43.82	320.67	2.64	-41.18
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934911	0	29	-1.0	-40.50	274.76	1.08	-39.42
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)N1CCSCC1	REAL250004934912	0	32	-1.0	-45.80	293.84	1.05	-44.75
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934913	0	29	-1.0	-52.38	270.73	0.96	-51.42
C=C(C)CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934914	0	34	-1.0	-43.88	299.46	1.82	-42.06
CCC(C(=O)[N-]S(=O)(=O)N1CCSCC1)C(C)C	REAL250004934915	0	39	-1.0	-44.25	314.42	2.94	-41.31
CC(=CC(=O)[N-]S(=O)(=O)N1CCSCC1)C(C)C	REAL250004934916	0	37	-1.0	-46.08	311.53	2.39	-43.69
CC(C(=O)[N-]S(=O)(=O)N1CCSCC1)=C1CC1	REAL250004934917	0	32	-1.0	-47.40	288.14	2.19	-45.21
O=C([N-]S(=O)(=O)N1CCSCC1)C1CC(F)C1	REAL250004934918	0	31	-1.0	-45.88	276.88	1.21	-44.67
CCC(F)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934919	0	30	-1.0	-43.11	271.51	0.64	-42.47
CC1CC(C)(C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004934920	0	37	-1.0	-46.17	305.08	2.05	-44.12
CC1=C(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCO1	REAL250004934921	0	33	-1.0	-46.23	288.20	0.50	-45.73
NC(=O)CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934922	0	31	-1.0	-45.24	281.22	-3.34	-48.58
O=C([N-]S(=O)(=O)N1CCSCC1)C1CC1F	REAL250004934923	0	28	-1.0	-48.90	258.46	0.76	-48.14
O=C(CN1N=CN=N1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934924	0	29	-1.0	-45.87	273.87	-1.01	-46.88
CC(C)=CCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934925	0	37	-1.0	-44.29	317.22	2.60	-41.69
O=C(C=CC1CC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934926	0	32	-1.0	-46.65	289.11	2.01	-44.64
O=C([N-]S(=O)(=O)N1CCSCC1)C(F)CC1CC1	REAL250004934927	0	34	-1.0	-43.20	303.09	2.18	-41.02
O=C([N-]S(=O)(=O)N1CCSCC1)C1COC(=O)N1	REAL250004934928	0	30	-1.0	-43.46	275.68	-3.54	-47.00
O=C([N-]S(=O)(=O)N1CCSCC1)[C@H]1COC(=O)N1	REAL250004934929	0	30	-1.0	-44.10	275.99	-3.58	-47.68
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934930	0	35	-1.0	-47.75	304.90	2.72	-45.03
O=C(CCOC1CC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934931	0	35	-1.0	-42.57	309.44	0.64	-41.93
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC(F)C1	REAL250004934932	0	34	-1.0	-46.25	295.16	1.79	-44.46
CCSC(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934933	0	34	-1.0	-46.72	306.62	1.72	-45.00
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934934	0	31	-1.0	-45.69	275.14	1.33	-44.36
CC(C)CC(F)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934935	0	36	-1.0	-43.19	308.46	1.88	-41.31
C=C(Cl)CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934936	0	31	-1.0	-42.45	294.87	1.68	-40.77
CCC(CC(=O)[N-]S(=O)(=O)N1CCSCC1)OC	REAL250004934937	0	37	-1.0	-45.24	312.00	1.04	-44.20
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934938	0	37	-1.0	-46.15	315.63	2.64	-43.51
O=C([N-]S(=O)(=O)N1CCSCC1)C12CC(C1)CO2	REAL250004934939	0	33	-1.0	-48.00	287.40	-0.19	-48.19
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1CC=CCC1	REAL250004934940	0	35	-1.0	-44.63	297.26	2.30	-42.33
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934941	0	33	-1.0	-44.68	293.88	1.02	-43.66
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934942	0	34	-1.0	-38.53	301.01	1.22	-37.31
CC1(F)CC(C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004934943	0	34	-1.0	-42.20	297.41	1.83	-40.37
CCSCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934944	0	31	-1.0	-45.49	288.07	1.15	-44.34
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCSCC2)O1	REAL250004934945	0	35	-1.0	-48.65	300.53	1.19	-47.46
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)N1CCSCC1	REAL250004934946	0	35	-1.0	-45.44	296.85	2.59	-42.85
CCC=CC=CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934947	0	35	-1.0	-46.68	313.40	2.64	-44.04
O=C(CC1CC=CC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934948	0	35	-1.0	-45.09	299.59	2.35	-42.74
O=C(CCCCCF)[N-]S(=O)(=O)N1CCSCC1	REAL250004934949	0	36	-1.0	-45.21	314.63	2.29	-42.92
O=C([N-]S(=O)(=O)N1CCSCC1)C1CC(=O)CO1	REAL250004934950	0	31	-1.0	-44.40	282.65	-0.53	-44.93
O=C([N-]S(=O)(=O)N1CCSCC1)[C@]12C[C@H]1[C@H](F)C2	REAL250004934951	0	32	-1.0	-48.38	288.83	1.94	-46.44
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CCCOC1	REAL250004934952	0	33	-1.0	-46.01	287.97	0.07	-45.94
C=CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCC1	REAL250004934953	0	35	-1.0	-45.53	299.70	2.10	-43.43
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)N3CCSCC3)C[C@H]12	REAL250004934954	0	35	-1.0	-47.19	301.87	2.45	-44.74
O=C([N-]S(=O)(=O)N1CCSCC1)C1COC(=O)O1	REAL250004934955	0	29	-1.0	-44.80	271.85	0.31	-44.49
CO[C@H](C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934956	0	31	-1.0	-46.43	276.15	-0.05	-46.48
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004934957	0	35	-1.0	-46.40	292.49	2.31	-44.09
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1CC1(F)F	REAL250004934958	0	28	-1.0	-44.53	265.55	0.81	-43.72
O=C([N-]S(=O)(=O)N1CCSCC1)[C@H]1CC1(F)F	REAL250004934959	0	28	-1.0	-44.00	265.25	0.85	-43.15
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CCSCC3)C[C@@H]12	REAL250004934960	0	35	-1.0	-48.28	303.48	2.45	-45.83
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1CCC(=O)O1	REAL250004934961	0	31	-1.0	-48.82	281.75	1.24	-47.58
O=C([N-]S(=O)(=O)N1CCSCC1)C(F)C1CCC1	REAL250004934962	0	34	-1.0	-43.90	295.79	1.88	-42.02
O=C([N-]S(=O)(=O)N1CCSCC1)C12CC(C1)OC2	REAL250004934963	0	33	-1.0	-43.73	287.62	-0.34	-44.07
C[C@H]1C(C(=O)[N-]S(=O)(=O)N2CCSCC2)[C@H]1C	REAL250004934964	0	34	-1.0	-46.57	294.63	1.97	-44.60
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934965	0	35	-1.0	-46.92	295.94	-0.27	-47.19
CC(C)(F)CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934966	0	36	-1.0	-44.10	309.08	1.92	-42.18
O=C(CN1C=NC=N1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934967	0	30	-1.0	-49.72	278.56	1.69	-48.03
C#CCOCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934968	0	30	-1.0	-48.70	283.90	0.71	-47.99
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004934969	0	30	-1.0	-46.94	276.63	1.82	-45.12
O=C([N-]S(=O)(=O)N1CCSCC1)[C@H]1CC(=O)N1	REAL250004934970	0	29	-1.0	-43.38	267.65	-3.54	-46.92
O=C(C=CC1CCC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004934971	0	35	-1.0	-46.19	305.25	2.59	-43.60
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCSCC2)O1	REAL250004934972	0	30	-1.0	-45.84	280.01	-2.39	-48.23
CC1=C(CS(=O)(=O)[N-]C(=O)C2=CC=CN=C2)SC=C1	REAL250004934973	0	30	-1.0	-51.55	287.90	2.46	-49.09
CC1=C(CS(=O)(=O)[N-]C(=O)C2=CC=CO2)SC=C1	REAL250004934974	0	28	-1.0	-54.28	275.42	2.13	-52.15
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC2)SC=C1	REAL250004934975	0	28	-1.0	-51.02	265.87	2.62	-48.40
CC1=C(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2)SC=C1	REAL250004934976	0	31	-1.0	-54.86	292.93	4.22	-50.64
CC1=C(CS(=O)(=O)[N-]C(=O)CC(C)C)SC=C1	REAL250004934977	0	33	-1.0	-49.01	293.52	3.16	-45.85
CCCCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004934978	0	36	-1.0	-49.38	319.79	4.15	-45.23
CC1=C(CS(=O)(=O)[N-]C(=O)C2=C(C)OC=C2)SC=C1	REAL250004934979	0	31	-1.0	-53.16	293.75	2.88	-50.28
CC1=C(CS(=O)(=O)[N-]C(=O)CC2C=CCC2)SC=C1	REAL250004934980	0	35	-1.0	-51.48	310.66	4.33	-47.15
CC1=C(CS(=O)(=O)[N-]C(=O)C2=COC=C2)SC=C1	REAL250004934981	0	28	-1.0	-54.77	275.67	2.12	-52.65
CC1=C(CS(=O)(=O)[N-]C(=O)C2CCC2)SC=C1	REAL250004934982	0	31	-1.0	-50.92	282.03	3.11	-47.81
CC1=C(CS(=O)(=O)[N-]C(=O)C2CCCC2)SC=C1	REAL250004934983	0	34	-1.0	-51.01	298.39	3.70	-47.31
CC1=C(CS(=O)(=O)[N-]C(=O)CC(C)(C)C)SC=C1	REAL250004934984	0	36	-1.0	-47.78	308.49	3.62	-44.16
CCOCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004934985	0	31	-1.0	-52.20	289.87	2.04	-50.16
CC(C)=CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004934986	0	31	-1.0	-51.54	284.98	3.08	-48.46
CC1=C(CS(=O)(=O)[N-]C(=O)CCC(C)C)SC=C1	REAL250004934987	0	36	-1.0	-49.65	315.86	3.89	-45.76
CC1=C(CS(=O)(=O)[N-]C(=O)C2=CN(C)N=C2)SC=C1	REAL250004934988	0	31	-1.0	-53.29	297.34	1.92	-51.37
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC=CCC2)SC=C1	REAL250004934989	0	35	-1.0	-50.49	309.31	4.26	-46.23
CC1=C(CS(=O)(=O)[N-]C(=O)C2=CC=CN2C)SC=C1	REAL250004934990	0	32	-1.0	-55.19	297.00	4.08	-51.11
CSC(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004934991	0	31	-1.0	-51.58	296.80	2.83	-48.75
COCCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004934992	0	34	-1.0	-51.08	310.46	1.66	-49.42
CCOC(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004934993	0	34	-1.0	-52.82	309.85	2.78	-50.04
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004934994	0	32	-1.0	-59.36	298.35	2.67	-56.69
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC2C)SC=C1	REAL250004934995	0	31	-1.0	-51.61	287.19	3.28	-48.33
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004934996	0	36	-1.0	-49.53	310.10	4.35	-45.18
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=C(C)C=CS2)O1	REAL250004934997	0	31	-1.0	-54.88	297.33	2.95	-51.93
CC1=C(CS(=O)(=O)[N-]C(=O)C2=C(C)C=CO2)SC=C1	REAL250004934998	0	31	-1.0	-54.38	293.31	2.77	-51.61
CSCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004934999	0	28	-1.0	-50.56	278.35	2.25	-48.31
CCC(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935000	0	33	-1.0	-50.13	293.96	3.12	-47.01
CSCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935001	0	31	-1.0	-47.44	300.03	3.06	-44.38
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)(C)C)SC=C1	REAL250004935002	0	33	-1.0	-50.43	295.73	3.03	-47.40
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)C)SC=C1	REAL250004935003	0	30	-1.0	-49.55	275.84	2.49	-47.06
CCCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935004	0	33	-1.0	-49.53	298.29	3.37	-46.16
CCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935005	0	30	-1.0	-49.24	276.79	2.59	-46.65
CC1=C(CS(=O)(=O)[N-]C(=O)CC2CC2)SC=C1	REAL250004935006	0	31	-1.0	-49.89	286.31	3.36	-46.53
CC(=CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1)C1CC1	REAL250004935007	0	35	-1.0	-51.81	312.25	4.52	-47.29
CC1=C(CS(=O)(=O)[N-]C(=O)C=C2CCCC2)SC=C1	REAL250004935008	0	35	-1.0	-53.45	310.73	4.40	-49.05
COC(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935009	0	31	-1.0	-52.34	288.00	1.84	-50.50
COC(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935010	0	31	-1.0	-52.34	288.00	1.84	-50.50
CC1=C(CS(=O)(=O)[N-]C(=O)COC(C)C)SC=C1	REAL250004935011	0	34	-1.0	-52.50	310.14	2.78	-49.72
CCCOCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935012	0	34	-1.0	-52.12	311.37	2.84	-49.28
CCC(OC)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935013	0	34	-1.0	-51.22	309.58	2.61	-48.61
CC1=C(CS(=O)(=O)[N-]C(=O)C2=CC=NN2C)SC=C1	REAL250004935014	0	31	-1.0	-49.22	291.86	2.38	-46.84
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935015	0	36	-1.0	-51.22	309.95	3.52	-47.70
COC(C)CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935016	0	34	-1.0	-51.36	308.10	2.37	-48.99
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935017	0	34	-1.0	-52.88	306.30	4.02	-48.86
CC1=C(CS(=O)(=O)[N-]C(=O)C2=COC=N2)SC=C1	REAL250004935018	0	27	-1.0	-55.12	270.18	-1.36	-56.48
COCC(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935019	0	34	-1.0	-47.84	308.67	1.58	-46.26
C=CCOCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935020	0	32	-1.0	-52.41	302.77	2.62	-49.79
C=CCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935021	0	31	-1.0	-49.08	289.60	3.15	-45.93
CC1=C(CS(=O)(=O)[N-]C(=O)CCC2CC2)SC=C1	REAL250004935022	0	34	-1.0	-49.57	308.45	4.16	-45.41
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)C(C)C)SC=C1	REAL250004935023	0	36	-1.0	-49.48	309.86	3.65	-45.83
COC(C)(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935024	0	34	-1.0	-53.82	301.74	2.23	-51.59
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935025	0	36	-1.0	-50.43	315.46	3.88	-46.55
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC=CC2)SC=C1	REAL250004935026	0	32	-1.0	-50.40	290.83	3.60	-46.80
CC1=C(CS(=O)(=O)[N-]C(=O)CC2CCC2)SC=C1	REAL250004935027	0	34	-1.0	-50.22	303.20	3.89	-46.33
CCC=CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935028	0	31	-1.0	-51.83	289.97	3.20	-48.63
CCC1(C(=O)[N-]S(=O)(=O)CC2=C(C)C=CS2)CC1	REAL250004935029	0	34	-1.0	-52.70	308.26	3.80	-48.90
CC1=C(CS(=O)(=O)[N-]C(=O)C2=COCC2)SC=C1	REAL250004935030	0	30	-1.0	-51.93	283.05	1.69	-50.24
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)C2CC2)SC=C1	REAL250004935031	0	34	-1.0	-50.75	305.22	3.92	-46.83
CCOCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935032	0	34	-1.0	-47.58	310.82	1.86	-45.72
CC1=C(CS(=O)(=O)[N-]C(=O)C2(C)CCC2)SC=C1	REAL250004935033	0	34	-1.0	-51.94	300.66	3.63	-48.31
C=CCCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935034	0	34	-1.0	-49.43	311.10	3.93	-45.50
CC1=C(CS(=O)(=O)[N-]C(=O)C2=CCCC2)SC=C1	REAL250004935035	0	32	-1.0	-53.61	293.37	3.73	-49.88
CC1=C(CS(=O)(=O)[N-]C(=O)C2=CN(C)C=C2)SC=C1	REAL250004935036	0	32	-1.0	-59.40	302.10	3.75	-55.65
CC1=C(CS(=O)(=O)[N-]C(=O)C=C2CCC2)SC=C1	REAL250004935037	0	32	-1.0	-53.37	294.54	3.82	-49.55
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935038	0	31	-1.0	-52.94	285.72	3.20	-49.74
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC23CCC3)SC=C1	REAL250004935039	0	35	-1.0	-52.29	313.13	4.54	-47.75
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC(C)C2)SC=C1	REAL250004935040	0	34	-1.0	-50.90	301.84	3.71	-47.19
CC1=C(CS(=O)(=O)[N-]C(=O)C2(C)CC2)SC=C1	REAL250004935041	0	31	-1.0	-51.64	285.51	3.29	-48.35
CSC=CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935042	0	29	-1.0	-50.72	290.94	2.73	-47.99
CC1=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)SC=C1	REAL250004935043	0	34	-1.0	-50.90	302.42	3.76	-47.14
CC1=C(CS(=O)(=O)[N-]C(=O)CC2=CC=CO2)SC=C1	REAL250004935044	0	31	-1.0	-51.63	296.09	2.94	-48.69
CC1=C(CS(=O)(=O)[N-]C(=O)C2=C(C)CCC2)SC=C1	REAL250004935045	0	35	-1.0	-53.03	309.60	4.35	-48.68
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC2(C)C)SC=C1	REAL250004935046	0	34	-1.0	-50.97	302.45	3.76	-47.21
CC1=C(CS(=O)(=O)[N-]C(=O)C2(C)COC2)SC=C1	REAL250004935047	0	32	-1.0	-47.36	292.53	0.95	-46.41
C#CCCCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935048	0	35	-1.0	-49.36	325.57	4.67	-44.69
CC1=C(CS(=O)(=O)[N-]C(=O)C2=CN=CN=C2)SC=C1	REAL250004935049	0	29	-1.0	-46.66	282.84	2.24	-44.42
CC#CCCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935050	0	35	-1.0	-51.88	325.90	4.85	-47.03
CC1=C(CS(=O)(=O)[N-]C(=O)C2C=CCCC2)SC=C1	REAL250004935051	0	35	-1.0	-51.10	308.92	4.27	-46.83
CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935052	0	31	-1.0	-47.47	293.67	-0.48	-47.95
C#CCCCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935053	0	32	-1.0	-51.02	304.07	3.89	-47.13
CC1=C(CS(=O)(=O)[N-]C(=O)CC2(C)CC2)SC=C1	REAL250004935054	0	34	-1.0	-49.58	306.30	3.83	-45.75
CCC(C)CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935055	0	36	-1.0	-49.23	311.75	3.82	-45.41
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)SC=C1	REAL250004935056	0	31	-1.0	-51.45	288.76	3.19	-48.26
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=C(C)C=CS2)=CO1	REAL250004935057	0	31	-1.0	-54.82	297.57	2.95	-51.87
CC1=C(CS(=O)(=O)[N-]C(=O)CC2=NNC=C2)SC=C1	REAL250004935058	0	31	-1.0	-57.11	294.42	1.26	-55.85
CC1=C(CS(=O)(=O)[N-]C(=O)C(F)C(C)C)SC=C1	REAL250004935059	0	33	-1.0	-47.71	297.77	3.19	-44.52
CC1=C(CS(=O)(=O)[N-]C(=O)CC2=COC=C2)SC=C1	REAL250004935060	0	31	-1.0	-50.98	296.04	2.77	-48.21
CC1=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)SC=C1	REAL250004935061	0	31	-1.0	-51.60	287.19	3.28	-48.32
CC1=C(CS(=O)(=O)[N-]C(=O)C2=CC=NC=N2)SC=C1	REAL250004935062	0	29	-1.0	-51.48	283.84	2.13	-49.35
CC1=C(CS(=O)(=O)[N-]C(=O)C2(F)CCC2)SC=C1	REAL250004935063	0	31	-1.0	-49.32	288.45	3.15	-46.17
CC1=C(CS(=O)(=O)[N-]C(=O)CCC(F)F)SC=C1	REAL250004935064	0	30	-1.0	-48.49	289.45	2.86	-45.63
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935065	0	34	-1.0	-53.24	306.70	3.89	-49.35
CC1=C(CS(=O)(=O)[N-]C(=O)COC(F)F)SC=C1	REAL250004935066	0	28	-1.0	-50.17	279.61	1.44	-48.73
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935067	0	34	-1.0	-51.85	308.59	4.05	-47.80
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC2(F)F)SC=C1	REAL250004935068	0	28	-1.0	-49.22	278.84	2.76	-46.46
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935069	0	34	-1.0	-51.21	306.47	3.85	-47.36
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935070	0	34	-1.0	-50.10	304.48	3.43	-46.67
CC1=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C2CC2)SC=C1	REAL250004935071	0	35	-1.0	-52.20	319.52	4.86	-47.34
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935072	0	34	-1.0	-51.84	308.62	4.05	-47.79
CC1=C(CS(=O)(=O)[N-]C(=O)CCCC#N)SC=C1	REAL250004935073	0	31	-1.0	-52.99	297.65	3.11	-49.88
CC1=C(CS(=O)(=O)[N-]C(=O)CC2(C#N)CC2)SC=C1	REAL250004935074	0	32	-1.0	-57.64	303.37	3.41	-54.23
CC1=C(CS(=O)(=O)[N-]C(=O)C2=NN(C)C=C2)SC=C1	REAL250004935075	0	31	-1.0	-61.10	296.86	1.89	-59.21
CC1=C(CS(=O)(=O)[N-]C(=O)CC2CC2C)SC=C1	REAL250004935076	0	34	-1.0	-50.21	307.61	4.03	-46.18
CC1=C(CS(=O)(=O)[N-]C(=O)C2=CN=CN2C)SC=C1	REAL250004935077	0	31	-1.0	-53.23	292.14	3.74	-49.49
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935078	0	35	-1.0	-49.50	319.18	4.11	-45.39
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC23CC3)SC=C1	REAL250004935079	0	32	-1.0	-52.04	298.26	4.08	-47.96
CC1=C(CS(=O)(=O)[N-]C(=O)C2(C)CC2F)SC=C1	REAL250004935080	0	31	-1.0	-55.68	290.24	3.39	-52.29
CC1=C(CS(=O)(=O)[N-]C(=O)C2(F)CC2)SC=C1	REAL250004935081	0	28	-1.0	-49.16	272.48	2.66	-46.50
COC1(C(=O)[N-]S(=O)(=O)CC2=C(C)C=CS2)CC1	REAL250004935082	0	32	-1.0	-50.78	298.00	1.53	-49.25
CC1=C(CS(=O)(=O)[N-]C(=O)C2(CF)CC2)SC=C1	REAL250004935083	0	31	-1.0	-47.51	290.23	3.38	-44.13
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC3CC3C2)SC=C1	REAL250004935084	0	35	-1.0	-51.11	309.54	4.44	-46.67
CCCC=CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935085	0	34	-1.0	-51.70	311.46	3.98	-47.72
CC1=COC=C1C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935086	0	31	-1.0	-54.45	294.59	2.78	-51.67
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)CF)SC=C1	REAL250004935087	0	30	-1.0	-44.79	281.64	2.60	-42.19
CC1=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)SC=C1	REAL250004935088	0	35	-1.0	-51.18	309.62	4.44	-46.74
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC3(CC3)C2)SC=C1	REAL250004935089	0	35	-1.0	-50.96	314.39	4.50	-46.46
CC1=C(CS(=O)(=O)[N-]C(=O)C2=CC=CN=N2)SC=C1	REAL250004935090	0	29	-1.0	-55.52	283.80	1.22	-54.30
COCC=CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935091	0	32	-1.0	-52.82	302.23	1.48	-51.34
CC1=COC(C(=O)[N-]S(=O)(=O)CC2=C(C)C=CS2)=C1	REAL250004935092	0	31	-1.0	-54.42	297.31	2.82	-51.60
CC1=C(CS(=O)(=O)[N-]C(=O)C2=C(C)N=CN2)SC=C1	REAL250004935093	0	31	-1.0	-51.80	292.05	2.15	-49.65
CC1=C(CS(=O)(=O)[N-]C(=O)COC2CC2)SC=C1	REAL250004935094	0	32	-1.0	-53.11	300.24	2.83	-50.28
CC1=C(CS(=O)(=O)[N-]C(=O)C2(C3CC3)CC2)SC=C1	REAL250004935095	0	35	-1.0	-51.49	311.55	4.67	-46.82
CC1=C(CS(=O)(=O)[N-]C(=O)C2=NC=CC=N2)SC=C1	REAL250004935096	0	29	-1.0	-60.94	284.47	1.53	-59.41
CC1=C(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)SC=C1	REAL250004935097	0	35	-1.0	-53.80	311.29	4.41	-49.39
CC1=C(CS(=O)(=O)[N-]C(=O)C2(C)C=CCC2)SC=C1	REAL250004935098	0	35	-1.0	-51.66	310.76	4.14	-47.52
CC1=C(CS(=O)(=O)[N-]C(=O)C2(C)CC=CC2)SC=C1	REAL250004935099	0	35	-1.0	-50.73	310.46	4.12	-46.61
CC1=C(CS(=O)(=O)[N-]C(=O)C2CCC2F)SC=C1	REAL250004935100	0	31	-1.0	-50.24	288.68	3.19	-47.05
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)SC=C1	REAL250004935101	0	31	-1.0	-51.83	293.79	3.41	-48.42
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)(C)CF)SC=C1	REAL250004935102	0	33	-1.0	-45.24	300.72	3.11	-42.13
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)SC=C1	REAL250004935103	0	29	-1.0	-45.59	286.80	3.03	-42.56
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)SC=C1	REAL250004935104	0	29	-1.0	-58.11	284.35	2.77	-55.34
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935105	0	34	-1.0	-49.22	311.21	3.81	-45.41
CC(C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1)=C1CC1	REAL250004935106	0	32	-1.0	-53.48	300.26	4.17	-49.31
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC(F)C2)SC=C1	REAL250004935107	0	31	-1.0	-51.25	288.75	3.21	-48.04
CCC(F)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935108	0	30	-1.0	-48.37	283.26	2.64	-45.73
CC1=C(CS(=O)(=O)[N-]C(=O)CCC(N)=O)SC=C1	REAL250004935109	0	31	-1.0	-50.27	292.98	-1.35	-51.62
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC2F)SC=C1	REAL250004935110	0	28	-1.0	-55.23	272.09	2.67	-52.56
CC1=C(CS(=O)(=O)[N-]C(=O)C=CC2CC2)SC=C1	REAL250004935111	0	32	-1.0	-52.20	300.89	4.02	-48.18
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935112	0	35	-1.0	-53.35	316.67	4.73	-48.62
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)SC=C1	REAL250004935113	0	31	-1.0	-51.45	288.76	3.19	-48.26
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)SC=C1	REAL250004935114	0	35	-1.0	-50.37	310.88	4.17	-46.20
CCSCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935115	0	31	-1.0	-50.87	299.82	3.15	-47.72
CC1=C(CS(=O)(=O)[N-]C(=O)CC23CC(C2)C3)SC=C1	REAL250004935116	0	35	-1.0	-51.11	308.90	4.51	-46.60
CCC=CC=CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935117	0	35	-1.0	-52.15	325.14	4.63	-47.52
CC1=C(CS(=O)(=O)[N-]C(=O)CC2CC=CC2)SC=C1	REAL250004935118	0	35	-1.0	-50.35	311.37	4.34	-46.01
C=CC1(C(=O)[N-]S(=O)(=O)CC2=C(C)C=CS2)CCC1	REAL250004935119	0	35	-1.0	-52.63	310.33	4.42	-48.21
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H](C)C3)SC=C1	REAL250004935120	0	35	-1.0	-53.21	313.93	4.42	-48.79
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935121	0	31	-1.0	-52.45	288.31	1.79	-50.66
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)SC=C1	REAL250004935122	0	35	-1.0	-51.36	309.86	4.25	-47.11
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)SC=C1	REAL250004935123	0	28	-1.0	-48.98	278.87	2.76	-46.22
CC1=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)SC=C1	REAL250004935124	0	28	-1.0	-49.27	278.88	2.76	-46.51
CC1=C(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](C)C3)SC=C1	REAL250004935125	0	35	-1.0	-53.79	315.29	4.47	-49.32
CC1=C(CS(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)SC=C1	REAL250004935126	0	34	-1.0	-50.33	298.52	3.71	-46.62
C#CCOCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935127	0	30	-1.0	-54.19	295.65	2.58	-51.61
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004935128	0	30	-1.0	-52.70	288.74	3.73	-48.97
CC1=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)SC=C1	REAL250004935129	0	29	-1.0	-49.21	279.76	-1.81	-51.02
CC1=C(CS(=O)(=O)[N-]C(=O)C=CC2CCC2)SC=C1	REAL250004935130	0	35	-1.0	-52.22	317.29	4.54	-47.68
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1=CC=CN=C1	REAL250004935131	0	39	-1.0	-50.19	328.14	3.88	-46.31
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1=CC=CO1	REAL250004935132	0	37	-1.0	-52.46	315.59	3.55	-48.91
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1CC1	REAL250004935133	0	37	-1.0	-49.56	306.96	4.06	-45.50
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1=CC=CC=C1	REAL250004935134	0	40	-1.0	-53.56	333.18	5.64	-47.92
CC(C)CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935135	0	42	-1.0	-47.64	334.66	4.60	-43.04
CCCCCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935136	0	45	-1.0	-47.83	360.94	5.60	-42.23
CC1=C(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)C=CO1	REAL250004935137	0	40	-1.0	-51.78	334.82	4.33	-47.45
O=C(CC1C=CCC1)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935138	0	44	-1.0	-50.06	350.90	5.75	-44.31
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1=COC=C1	REAL250004935139	0	37	-1.0	-53.39	315.90	3.54	-49.85
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1CCC1	REAL250004935140	0	40	-1.0	-49.47	323.17	4.56	-44.91
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1CCCC1	REAL250004935141	0	43	-1.0	-49.56	339.31	5.13	-44.43
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935142	0	45	-1.0	-46.27	349.63	5.06	-41.21
CCOCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935143	0	40	-1.0	-50.81	331.02	3.49	-47.32
CC(C)=CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935144	0	40	-1.0	-50.07	325.94	4.53	-45.54
CC(C)CCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935145	0	45	-1.0	-48.14	357.00	5.33	-42.81
CN1C=C(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)C=N1	REAL250004935146	0	40	-1.0	-51.79	337.58	3.34	-48.45
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1CC=CCC1	REAL250004935147	0	44	-1.0	-49.08	349.55	5.68	-43.40
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935148	0	41	-1.0	-54.19	337.24	5.49	-48.70
CSC(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935149	0	40	-1.0	-50.34	338.05	4.27	-46.07
COCCCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935150	0	43	-1.0	-49.68	351.61	3.11	-46.57
CCOC(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935151	0	43	-1.0	-51.58	351.24	4.19	-47.39
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935152	0	41	-1.0	-58.13	339.43	4.12	-54.01
CC1CC1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935153	0	40	-1.0	-50.18	327.43	4.70	-45.48
CCC(CC)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935154	0	45	-1.0	-47.99	350.96	5.85	-42.14
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)O1	REAL250004935155	0	40	-1.0	-53.10	337.50	4.37	-48.73
CC1=C(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)OC=C1	REAL250004935156	0	40	-1.0	-52.72	333.48	4.19	-48.53
CSCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935157	0	37	-1.0	-49.05	319.50	3.70	-45.35
CCC(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935158	0	42	-1.0	-48.80	335.11	4.57	-44.23
CSCCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935159	0	40	-1.0	-45.84	341.17	4.51	-41.33
CC(C)(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935160	0	42	-1.0	-49.01	336.87	4.48	-44.53
CC(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935161	0	39	-1.0	-48.14	316.99	3.93	-44.21
CCCCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935162	0	42	-1.0	-47.98	339.44	4.82	-43.16
CCCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935163	0	39	-1.0	-47.89	317.94	4.03	-43.86
O=C(CC1CC1)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935164	0	40	-1.0	-48.56	326.47	4.78	-43.78
CC(=CC(=O)[N-]S(=O)(=O)CCCC1CCCC1)C1CC1	REAL250004935165	0	44	-1.0	-50.10	354.04	5.97	-44.13
O=C(C=C1CCCC1)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935166	0	44	-1.0	-51.88	351.87	5.85	-46.03
COC(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935167	0	40	-1.0	-51.17	329.38	3.24	-47.93
COC(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935168	0	40	-1.0	-51.17	329.38	3.24	-47.93
CC(C)OCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935169	0	43	-1.0	-51.15	351.29	4.23	-46.92
CCCOCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935170	0	43	-1.0	-50.67	352.51	4.29	-46.38
CCC(OC)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935171	0	43	-1.0	-50.02	350.72	4.05	-45.97
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935172	0	40	-1.0	-48.24	333.01	3.83	-44.41
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935173	0	45	-1.0	-49.90	351.10	4.96	-44.94
COC(C)CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935174	0	43	-1.0	-49.93	349.25	3.81	-46.12
CCC=C(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935175	0	43	-1.0	-51.47	347.45	5.46	-46.01
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1=COC=N1	REAL250004935176	0	36	-1.0	-53.23	310.42	0.06	-53.17
COCC(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935177	0	43	-1.0	-46.25	349.82	3.03	-43.22
C=CCOCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935178	0	41	-1.0	-51.06	343.92	4.06	-47.00
C=CCCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935179	0	40	-1.0	-47.61	330.75	4.60	-43.01
O=C(CCC1CC1)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935180	0	43	-1.0	-48.05	348.65	5.57	-42.48
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935181	0	45	-1.0	-48.06	351.01	5.10	-42.96
COC(C)(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935182	0	43	-1.0	-52.60	342.89	3.68	-48.92
CCCC(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935183	0	45	-1.0	-48.91	356.61	5.32	-43.59
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1CC=CC1	REAL250004935184	0	41	-1.0	-49.03	331.97	5.04	-43.99
O=C(CC1CCC1)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935185	0	43	-1.0	-48.82	343.45	5.31	-43.51
CCC=CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935186	0	40	-1.0	-50.37	331.11	4.64	-45.73
CCC1(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)CC1	REAL250004935187	0	43	-1.0	-51.27	348.27	5.24	-46.03
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1=COCC1	REAL250004935188	0	39	-1.0	-50.58	323.29	3.11	-47.47
CC(C(=O)[N-]S(=O)(=O)CCCC1CCCC1)C1CC1	REAL250004935189	0	43	-1.0	-48.33	346.93	5.39	-42.94
CCOCCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935190	0	43	-1.0	-46.05	351.97	3.31	-42.74
CC1(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)CCC1	REAL250004935191	0	43	-1.0	-50.56	340.89	5.05	-45.51
C=CCCCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935192	0	43	-1.0	-47.91	352.25	5.38	-42.53
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1=CCCC1	REAL250004935193	0	41	-1.0	-52.23	333.57	5.15	-47.08
CN1C=CC(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)=C1	REAL250004935194	0	41	-1.0	-57.90	343.25	5.20	-52.70
O=C(C=C1CCC1)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935195	0	41	-1.0	-51.95	335.61	5.26	-46.69
CC=C(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935196	0	40	-1.0	-51.61	326.87	4.64	-46.97
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1CC12CCC2	REAL250004935197	0	44	-1.0	-50.82	353.36	5.95	-44.87
CC1CC(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)C1	REAL250004935198	0	43	-1.0	-49.74	343.26	5.18	-44.56
CC1(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)CC1	REAL250004935199	0	40	-1.0	-50.20	325.75	4.71	-45.49
CSC=CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935200	0	38	-1.0	-49.31	332.09	4.18	-45.13
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935201	0	43	-1.0	-49.50	342.66	5.18	-44.32
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935202	0	40	-1.0	-50.41	336.30	4.36	-46.05
CC1=C(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)CCC1	REAL250004935203	0	44	-1.0	-52.35	351.80	5.83	-46.52
CC1(C)CC1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935204	0	43	-1.0	-49.54	343.56	5.21	-44.33
CC1(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)COC1	REAL250004935205	0	41	-1.0	-51.35	332.50	2.36	-48.99
C#CCCCCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935206	0	44	-1.0	-47.74	366.72	6.12	-41.62
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1=CN=CN=C1	REAL250004935207	0	38	-1.0	-45.31	323.08	3.66	-41.65
CC#CCCCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935208	0	44	-1.0	-50.46	367.05	6.29	-44.17
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1C=CCCC1	REAL250004935209	0	44	-1.0	-49.63	349.15	5.69	-43.94
CC(=O)NCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935210	0	40	-1.0	-45.91	334.82	0.96	-44.95
C#CCCCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935211	0	41	-1.0	-49.52	345.22	5.34	-44.18
CC1(CC(=O)[N-]S(=O)(=O)CCCC2CCCC2)CC1	REAL250004935212	0	43	-1.0	-48.15	346.46	5.25	-42.90
CCC(C)CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935213	0	45	-1.0	-47.64	352.89	5.27	-42.37
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935214	0	40	-1.0	-50.24	327.45	4.71	-45.53
CC1=CC(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)=CO1	REAL250004935215	0	40	-1.0	-53.54	337.81	4.37	-49.17
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935216	0	40	-1.0	-55.97	334.61	2.68	-53.29
CC(C)C(F)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935217	0	42	-1.0	-48.74	343.71	4.60	-44.14
O=C(CC1=COC=C1)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935218	0	40	-1.0	-49.59	336.28	4.19	-45.40
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935219	0	40	-1.0	-50.16	327.45	4.71	-45.45
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1=CC=NC=N1	REAL250004935220	0	38	-1.0	-49.64	324.91	3.57	-46.07
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1(F)CCC1	REAL250004935221	0	40	-1.0	-47.74	328.68	4.58	-43.16
O=C(CCC(F)F)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935222	0	39	-1.0	-47.08	330.60	4.31	-42.77
CC=C(CC)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935223	0	43	-1.0	-51.87	347.84	5.34	-46.53
O=C(COC(F)F)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935224	0	37	-1.0	-48.65	320.76	2.88	-45.77
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935225	0	43	-1.0	-50.24	348.83	5.47	-44.77
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1CC1(F)F	REAL250004935226	0	37	-1.0	-47.48	319.06	4.18	-43.30
CCC(C)=CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935227	0	43	-1.0	-49.68	347.61	5.30	-44.38
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935228	0	43	-1.0	-48.81	345.63	4.87	-43.94
O=C([N-]S(=O)(=O)CCCC1CCCC1)[C@H]1C[C@@H]1C1CC1	REAL250004935229	0	44	-1.0	-50.52	360.14	6.30	-44.22
CCC1CC1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935230	0	43	-1.0	-49.51	344.27	5.44	-44.07
N#CCCCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935231	0	40	-1.0	-51.61	338.79	4.55	-47.06
N#CC1(CC(=O)[N-]S(=O)(=O)CCCC2CCCC2)CC1	REAL250004935232	0	41	-1.0	-56.32	343.52	4.83	-51.49
CN1C=CC(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)=N1	REAL250004935233	0	40	-1.0	-59.30	337.03	3.31	-55.99
CC1CC1CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935234	0	43	-1.0	-48.74	347.85	5.45	-43.29
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935235	0	40	-1.0	-52.27	333.21	5.19	-47.08
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935236	0	44	-1.0	-48.08	360.33	5.56	-42.52
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1CC12CC2	REAL250004935237	0	41	-1.0	-50.65	338.50	5.50	-45.15
CC1(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)CC1F	REAL250004935238	0	40	-1.0	-54.35	331.35	4.83	-49.52
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1(F)CC1	REAL250004935239	0	37	-1.0	-47.41	312.71	4.08	-43.33
COC1(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)CC1	REAL250004935240	0	41	-1.0	-48.24	336.23	3.28	-44.96
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1(CF)CC1	REAL250004935241	0	40	-1.0	-46.07	331.38	4.82	-41.25
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1CC2CC2C1	REAL250004935242	0	44	-1.0	-49.15	347.96	5.79	-43.36
CCCC=CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935243	0	43	-1.0	-50.16	352.61	5.42	-44.74
CC1=COC=C1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935244	0	40	-1.0	-53.22	334.76	4.20	-49.02
CC(CF)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935245	0	39	-1.0	-43.43	322.78	4.05	-39.38
O=C([N-]S(=O)(=O)CCCC1CCCC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004935246	0	44	-1.0	-49.61	350.19	5.88	-43.73
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1CC2(CC2)C1	REAL250004935247	0	44	-1.0	-49.44	355.53	5.94	-43.50
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1=CC=CN=N1	REAL250004935248	0	38	-1.0	-53.55	324.04	2.64	-50.91
COCC=CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935249	0	41	-1.0	-51.37	343.38	2.92	-48.45
CC1=COC(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)=C1	REAL250004935250	0	40	-1.0	-52.76	337.49	4.24	-48.52
CC1=C(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)NC=N1	REAL250004935251	0	40	-1.0	-50.49	332.29	3.56	-46.93
O=C(COC1CC1)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935252	0	41	-1.0	-51.84	340.47	4.25	-47.59
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1(C2CC2)CC1	REAL250004935253	0	44	-1.0	-50.22	350.21	6.17	-44.05
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1=NC=CC=N1	REAL250004935254	0	38	-1.0	-59.25	325.54	2.96	-56.29
O=C([N-]S(=O)(=O)CCCC1CCCC1)[C@]12C[C@H]1CCC2	REAL250004935255	0	44	-1.0	-52.33	351.53	5.83	-46.50
CC1(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)C=CCC1	REAL250004935256	0	44	-1.0	-50.27	350.93	5.55	-44.72
CC1(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)CC=CC1	REAL250004935257	0	44	-1.0	-49.37	350.69	5.53	-43.84
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1CCC1F	REAL250004935258	0	40	-1.0	-48.71	328.88	4.62	-44.09
O=C([N-]S(=O)(=O)CCCC1CCCC1)[C@@H]1C[C@H]1CF	REAL250004935259	0	40	-1.0	-50.49	334.92	4.86	-45.63
CC(C)(CF)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935260	0	42	-1.0	-43.93	341.87	4.56	-39.37
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935261	0	38	-1.0	-44.36	327.95	4.48	-39.88
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935262	0	38	-1.0	-56.93	323.05	4.30	-52.63
C=C(C)CCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935263	0	43	-1.0	-47.75	352.36	5.26	-42.49
CC(C(=O)[N-]S(=O)(=O)CCCC1CCCC1)=C1CC1	REAL250004935264	0	41	-1.0	-52.12	340.44	5.59	-46.53
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1CC(F)C1	REAL250004935265	0	40	-1.0	-49.86	328.90	4.63	-45.23
CCC(F)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935266	0	39	-1.0	-47.12	324.41	4.08	-43.04
NC(=O)CCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935267	0	40	-1.0	-48.58	334.12	0.10	-48.48
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1CC1F	REAL250004935268	0	37	-1.0	-44.85	312.84	4.12	-40.73
O=C(C=CC1CC1)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935269	0	41	-1.0	-50.67	341.10	5.43	-45.24
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935270	0	44	-1.0	-51.94	357.79	6.17	-45.77
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935271	0	40	-1.0	-50.24	327.45	4.71	-45.53
O=C([N-]S(=O)(=O)CCCC1CCCC1)[C@@H]1CC=CCC1	REAL250004935272	0	44	-1.0	-49.05	350.04	5.70	-43.35
CCSCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935273	0	40	-1.0	-49.37	340.97	4.59	-44.78
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935274	0	44	-1.0	-49.81	349.31	5.91	-43.90
CCC=CC=CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935275	0	44	-1.0	-50.59	366.29	6.08	-44.51
O=C(CC1CC=CC1)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935276	0	44	-1.0	-48.90	351.57	5.76	-43.14
C=CC1(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)CCC1	REAL250004935277	0	44	-1.0	-51.18	350.57	5.83	-45.35
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCCC3CCCC3)C[C@H]12	REAL250004935278	0	44	-1.0	-51.67	354.19	5.86	-45.81
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935279	0	40	-1.0	-51.16	328.48	3.21	-47.95
O=C([N-]S(=O)(=O)CCCC1CCCC1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004935280	0	44	-1.0	-50.73	344.82	5.64	-45.09
O=C([N-]S(=O)(=O)CCCC1CCCC1)[C@@H]1CC1(F)F	REAL250004935281	0	37	-1.0	-47.50	319.08	4.19	-43.31
O=C([N-]S(=O)(=O)CCCC1CCCC1)[C@H]1CC1(F)F	REAL250004935282	0	37	-1.0	-47.49	319.08	4.19	-43.30
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCCC3CCCC3)C[C@@H]12	REAL250004935283	0	44	-1.0	-52.34	355.50	5.89	-46.45
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)[C@H]1C	REAL250004935284	0	43	-1.0	-51.16	346.92	5.34	-45.82
C#CCOCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935285	0	39	-1.0	-52.77	336.80	4.02	-48.75
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935286	0	39	-1.0	-51.21	329.82	5.17	-46.04
O=C([N-]S(=O)(=O)CCCC1CCCC1)[C@H]1CC(=O)N1	REAL250004935287	0	38	-1.0	-47.54	321.45	-0.01	-47.55
O=C(C=CC1CCC1)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004935288	0	44	-1.0	-50.63	358.43	5.99	-44.64
O=C([N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1)C1CC1	REAL250004935289	0	35	-1.0	-54.52	304.98	5.31	-49.21
CC(C)CC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935290	0	40	-1.0	-53.30	331.43	5.57	-47.73
O=C([N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1)C1CCC1	REAL250004935291	0	38	-1.0	-55.41	320.10	5.51	-49.90
CCOCC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935292	0	38	-1.0	-56.47	327.74	4.42	-52.05
CC(C)=CC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935293	0	38	-1.0	-55.82	322.82	5.43	-50.39
CC1CC1C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935294	0	38	-1.0	-54.50	323.85	5.99	-48.51
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CCC(C)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935296	0	40	-1.0	-55.39	334.77	5.62	-49.77
CC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935297	0	31	-1.0	-52.92	272.83	3.40	-49.52
CC(C)(C)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935298	0	40	-1.0	-55.20	335.88	5.59	-49.61
CC(C)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935299	0	37	-1.0	-54.65	316.05	4.99	-49.66
CCCCC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935300	0	40	-1.0	-53.71	336.14	5.73	-47.98
CCCC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935301	0	37	-1.0	-53.41	314.64	4.95	-48.46
O=C(CC1CC1)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935302	0	38	-1.0	-53.99	324.19	5.73	-48.26
COC(C)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935303	0	38	-1.0	-57.38	327.11	4.33	-53.05
COC(C)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935304	0	38	-1.0	-57.38	327.11	4.33	-53.05
C=CCCC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935305	0	38	-1.0	-53.29	327.46	5.51	-47.78
CCC=CC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935306	0	38	-1.0	-56.28	327.84	5.56	-50.72
CC=C(C)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935307	0	38	-1.0	-57.87	326.00	5.75	-52.12
CC1(C(=O)[N-]S(=O)(=O)C2(CC3=CC=CC=C3)CC2)CC1	REAL250004935308	0	38	-1.0	-56.63	327.48	5.65	-50.98
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935309	0	38	-1.0	-54.94	327.20	5.82	-49.12
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935310	0	38	-1.0	-55.19	324.39	6.12	-49.07
CCC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935311	0	34	-1.0	-53.02	293.14	4.19	-48.83
O=C([N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1)C1(F)CC1	REAL250004935312	0	35	-1.0	-52.78	311.68	5.37	-47.41
CC(CF)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935313	0	37	-1.0	-49.67	321.98	5.11	-44.56
CCC(F)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935314	0	37	-1.0	-53.16	321.08	5.01	-48.15
O=C([N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1)C1CC1F	REAL250004935315	0	35	-1.0	-50.28	312.43	5.27	-45.01
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935316	0	38	-1.0	-54.94	327.20	5.82	-49.12
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004935317	0	38	-1.0	-57.64	328.22	4.37	-53.27
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004935318	0	30	-1.0	-54.97	281.08	-0.59	-55.56
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004935319	0	28	-1.0	-57.70	268.54	-0.93	-58.63
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004935320	0	28	-1.0	-54.62	259.04	-0.45	-55.07
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004935321	0	31	-1.0	-58.33	286.14	1.18	-57.15
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004935322	0	33	-1.0	-52.84	286.73	0.16	-52.68
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004935323	0	37	-1.0	-54.81	310.68	1.33	-53.48
CCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935324	0	36	-1.0	-53.06	313.00	1.11	-51.95
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004935325	0	28	-1.0	-57.15	277.29	0.03	-57.12
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004935326	0	31	-1.0	-56.82	286.88	-0.12	-56.94
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004935327	0	35	-1.0	-55.31	303.88	1.31	-54.00
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004935328	0	28	-1.0	-57.76	268.86	-0.94	-58.70
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004935329	0	31	-1.0	-54.55	275.24	0.07	-54.48
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004935330	0	34	-1.0	-54.64	291.57	0.66	-53.98
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004935331	0	28	-1.0	-56.27	277.35	0.09	-56.18
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004935332	0	36	-1.0	-51.66	301.70	0.67	-50.99
CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935333	0	31	-1.0	-55.55	283.08	-0.87	-56.42
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004935334	0	31	-1.0	-55.36	277.89	0.08	-55.28
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004935335	0	36	-1.0	-53.31	309.07	0.85	-52.46
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004935336	0	31	-1.0	-56.66	290.52	-1.14	-57.80
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004935337	0	35	-1.0	-54.14	302.51	1.21	-52.93
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004935338	0	32	-1.0	-58.17	290.19	1.03	-57.14
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)SC	REAL250004935339	0	31	-1.0	-55.32	290.11	-0.21	-55.53
COCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935340	0	34	-1.0	-54.66	303.67	-1.38	-56.04
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935341	0	34	-1.0	-56.21	303.30	-0.18	-56.39
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004935342	0	32	-1.0	-62.76	291.49	-0.36	-63.12
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004935343	0	37	-1.0	-54.09	311.70	1.42	-52.67
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004935344	0	31	-1.0	-55.29	280.38	0.23	-55.06
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935345	0	36	-1.0	-52.94	303.31	1.32	-51.62
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004935346	0	31	-1.0	-58.52	290.49	-0.12	-58.64
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004935347	0	31	-1.0	-58.05	286.43	-0.25	-58.30
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CSC	REAL250004935348	0	28	-1.0	-54.02	271.56	-0.78	-54.80
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935349	0	33	-1.0	-53.77	287.17	0.09	-53.68
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCSC	REAL250004935350	0	31	-1.0	-51.01	293.24	0.02	-50.99
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004935351	0	33	-1.0	-54.05	288.93	-0.02	-54.07
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004935352	0	30	-1.0	-53.21	269.05	-0.55	-53.76
CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935353	0	33	-1.0	-53.12	291.50	0.33	-52.79
CCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935354	0	30	-1.0	-52.92	270.00	-0.45	-53.37
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004935355	0	31	-1.0	-53.56	279.46	0.31	-53.25
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004935356	0	35	-1.0	-55.57	305.43	1.53	-54.04
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004935357	0	35	-1.0	-57.16	303.96	1.38	-55.78
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004935358	0	31	-1.0	-55.75	281.44	-1.13	-56.88
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935359	0	37	-1.0	-54.94	321.17	1.64	-53.30
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004935360	0	31	-1.0	-55.75	281.44	-1.13	-56.88
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004935361	0	37	-1.0	-52.98	316.39	1.61	-51.37
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004935362	0	34	-1.0	-55.91	303.35	-0.13	-56.04
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004935363	0	32	-1.0	-50.04	289.02	-3.64	-53.68
CCCOCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935364	0	34	-1.0	-55.45	304.58	-0.07	-55.52
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935365	0	34	-1.0	-56.08	298.11	-0.45	-56.53
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004935366	0	31	-1.0	-51.93	285.09	-0.69	-52.62
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935367	0	36	-1.0	-54.85	303.16	0.47	-54.38
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004935368	0	34	-1.0	-55.00	301.31	-0.59	-55.59
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004935369	0	27	-1.0	-60.22	271.83	-2.03	-62.25
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935370	0	34	-1.0	-56.48	299.51	0.97	-55.51
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004935371	0	30	-1.0	-58.71	281.35	-3.58	-62.29
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004935372	0	37	-1.0	-55.63	310.87	1.17	-54.46
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004935373	0	27	-1.0	-58.76	263.36	-4.41	-63.17
COCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935374	0	34	-1.0	-51.32	301.88	-1.46	-52.78
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COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004935377	0	34	-1.0	-53.21	301.62	1.12	-52.09
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004935378	0	36	-1.0	-53.18	303.07	0.64	-52.54
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004935379	0	34	-1.0	-57.08	294.95	-0.69	-57.77
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935380	0	36	-1.0	-54.03	308.67	0.84	-53.19
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004935381	0	32	-1.0	-53.95	284.02	0.57	-53.38
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004935382	0	34	-1.0	-53.98	296.41	0.85	-53.13
CCC=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935383	0	31	-1.0	-55.53	283.18	0.15	-55.38
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2OC)CC1	REAL250004935384	0	34	-1.0	-56.42	301.26	0.76	-55.66
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004935385	0	37	-1.0	-53.42	318.24	1.63	-51.79
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004935386	0	30	-1.0	-55.56	276.26	-1.35	-56.91
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004935387	0	34	-1.0	-54.30	298.37	0.87	-53.43
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2OC)CCC1	REAL250004935388	0	37	-1.0	-56.65	311.62	1.10	-55.55
CCOCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935389	0	34	-1.0	-51.14	304.03	-1.18	-52.32
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004935390	0	34	-1.0	-55.57	293.76	0.61	-54.96
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935391	0	34	-1.0	-53.09	304.31	0.89	-52.20
CCCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2OC)CC1	REAL250004935392	0	37	-1.0	-57.02	322.87	1.51	-55.51
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004935393	0	32	-1.0	-57.30	286.54	0.67	-56.63
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004935394	0	32	-1.0	-63.15	295.29	0.68	-62.47
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004935395	0	32	-1.0	-57.15	287.66	0.78	-56.37
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935396	0	37	-1.0	-55.06	312.69	1.43	-53.63
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935397	0	31	-1.0	-56.55	278.93	0.15	-56.40
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004935398	0	35	-1.0	-56.08	306.35	1.50	-54.58
CCC(=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC)CC	REAL250004935399	0	37	-1.0	-54.94	318.27	1.58	-53.36
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004935400	0	37	-1.0	-56.34	312.72	1.24	-55.10
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004935401	0	34	-1.0	-54.58	294.99	0.65	-53.93
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004935402	0	31	-1.0	-55.26	278.69	0.25	-55.01
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=CSC	REAL250004935403	0	29	-1.0	-54.27	284.16	-0.30	-54.57
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004935404	0	34	-1.0	-54.74	295.64	0.78	-53.96
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004935405	0	31	-1.0	-55.29	289.26	-0.10	-55.39
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004935406	0	35	-1.0	-57.31	303.51	1.37	-55.94
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004935407	0	34	-1.0	-54.75	295.62	0.78	-53.97
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004935408	0	32	-1.0	-50.69	285.65	-2.09	-52.78
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004935409	0	37	-1.0	-55.13	307.55	1.17	-53.96
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935410	0	35	-1.0	-53.05	318.78	1.63	-51.42
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004935411	0	30	-1.0	-54.68	281.21	-3.60	-58.28
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935412	0	33	-1.0	-51.93	309.81	-0.63	-52.56
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004935413	0	37	-1.0	-55.03	312.16	1.28	-53.75
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004935414	0	29	-1.0	-49.64	276.05	-0.81	-50.45
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004935415	0	33	-1.0	-56.05	293.21	-1.02	-57.07
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935416	0	35	-1.0	-55.44	319.11	1.81	-53.63
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004935417	0	35	-1.0	-54.87	302.11	1.23	-53.64
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004935418	0	31	-1.0	-51.05	287.18	-3.53	-54.58
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935419	0	32	-1.0	-54.56	297.28	0.85	-53.71
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004935420	0	34	-1.0	-53.39	299.48	0.80	-52.59
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935421	0	36	-1.0	-52.97	304.96	0.82	-52.15
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004935422	0	31	-1.0	-55.29	280.40	0.23	-55.06
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004935423	0	31	-1.0	-57.91	290.78	-0.10	-58.01
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004935424	0	31	-1.0	-60.94	287.58	-1.78	-62.72
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004935425	0	33	-1.0	-51.27	290.98	0.19	-51.08
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004935426	0	31	-1.0	-54.69	289.25	-0.27	-54.96
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004935427	0	31	-1.0	-55.31	280.38	0.25	-55.06
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004935428	0	29	-1.0	-54.95	276.99	-0.93	-55.88
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004935429	0	31	-1.0	-53.55	280.56	0.11	-53.44
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004935430	0	30	-1.0	-47.83	280.07	-2.08	-49.91
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004935431	0	27	-1.0	-56.36	272.60	-1.90	-58.26
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004935432	0	34	-1.0	-45.19	300.99	0.29	-44.90
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004935433	0	30	-1.0	-51.96	282.66	-0.18	-52.14
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935434	0	34	-1.0	-54.73	298.54	1.00	-53.73
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004935435	0	37	-1.0	-54.85	310.20	1.00	-53.85
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004935436	0	28	-1.0	-53.46	272.82	-1.47	-54.93
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004935437	0	30	-1.0	-56.15	284.86	-2.79	-58.94
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935438	0	34	-1.0	-55.52	301.80	1.00	-54.52
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004935439	0	28	-1.0	-52.88	272.02	-0.28	-53.16
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004935440	0	27	-1.0	-58.51	271.14	-1.50	-60.01
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935441	0	33	-1.0	-58.11	309.08	0.37	-57.74
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935442	0	34	-1.0	-55.14	299.67	0.86	-54.28
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935443	0	34	-1.0	-53.63	297.69	0.38	-53.25
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004935444	0	35	-1.0	-55.75	312.69	1.82	-53.93
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935445	0	37	-1.0	-54.48	318.09	1.07	-53.41
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935446	0	34	-1.0	-54.74	296.32	1.00	-53.74
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004935447	0	31	-1.0	-56.60	290.85	0.07	-56.53
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004935448	0	32	-1.0	-61.44	296.48	0.40	-61.04
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004935449	0	31	-1.0	-64.74	290.01	-1.18	-65.92
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935450	0	37	-1.0	-55.35	323.30	1.78	-53.57
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004935451	0	27	-1.0	-54.44	272.30	-1.78	-56.22
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004935452	0	37	-1.0	-53.22	323.11	1.90	-51.32
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004935453	0	34	-1.0	-53.84	298.78	0.96	-52.88
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004935454	0	30	-1.0	-58.80	285.47	-2.64	-61.44
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004935455	0	31	-1.0	-56.07	285.30	0.67	-55.40
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935456	0	35	-1.0	-52.98	312.40	1.07	-51.91
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004935457	0	37	-1.0	-55.34	312.49	1.22	-54.12
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004935458	0	37	-1.0	-54.33	315.36	1.44	-52.89
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004935459	0	32	-1.0	-55.80	291.47	1.04	-54.76
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004935460	0	31	-1.0	-59.35	283.41	0.34	-59.01
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935461	0	37	-1.0	-53.11	313.77	0.92	-52.19
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004935462	0	28	-1.0	-52.76	265.66	-0.38	-53.14
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004935463	0	32	-1.0	-53.56	289.33	-1.26	-54.82
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004935464	0	33	-1.0	-51.52	295.52	-0.20	-51.72
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004935465	0	34	-1.0	-53.69	312.31	0.86	-52.83
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004935466	0	31	-1.0	-57.94	282.93	0.62	-57.32
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004935467	0	33	-1.0	-56.32	295.28	-1.23	-57.55
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004935468	0	35	-1.0	-54.69	302.83	1.39	-53.30
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004935469	0	37	-1.0	-56.00	311.95	1.03	-54.97
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935470	0	34	-1.0	-55.29	304.67	0.93	-54.36
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004935471	0	31	-1.0	-57.65	287.76	-0.26	-57.91
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004935472	0	30	-1.0	-48.36	274.84	-0.44	-48.80
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004935473	0	33	-1.0	-54.71	294.66	-1.05	-55.76
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004935474	0	35	-1.0	-54.80	302.93	1.41	-53.39
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004935475	0	35	-1.0	-54.52	307.59	1.46	-53.06
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004935476	0	30	-1.0	-50.98	282.64	-0.88	-51.86
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004935477	0	29	-1.0	-59.03	277.03	-1.83	-60.86
COCC=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935478	0	32	-1.0	-56.33	295.44	-1.57	-57.90
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004935479	0	30	-1.0	-59.91	281.88	-1.04	-60.95
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004935480	0	29	-1.0	-57.22	279.79	-3.24	-60.46
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004935481	0	31	-1.0	-57.91	290.47	-0.25	-58.16
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004935482	0	31	-1.0	-54.97	285.29	-0.88	-55.85
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935483	0	37	-1.0	-51.24	310.36	1.07	-50.17
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004935484	0	32	-1.0	-56.54	293.44	-0.08	-56.62
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004935485	0	35	-1.0	-55.34	303.18	1.77	-53.57
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004935486	0	29	-1.0	-64.27	277.63	-1.54	-65.81
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004935487	0	30	-1.0	-52.48	283.49	-0.83	-53.31
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004935488	0	35	-1.0	-57.41	304.45	1.36	-56.05
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004935489	0	35	-1.0	-55.33	303.90	1.09	-54.24
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935490	0	37	-1.0	-52.24	320.05	1.38	-50.86
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004935491	0	35	-1.0	-54.41	303.49	1.10	-53.31
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004935492	0	37	-1.0	-53.45	317.96	1.47	-51.98
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004935493	0	31	-1.0	-58.53	280.98	0.11	-58.42
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004935494	0	31	-1.0	-57.30	287.05	0.38	-56.92
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004935495	0	33	-1.0	-48.72	293.93	0.07	-48.65
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004935496	0	33	-1.0	-56.90	294.57	0.04	-56.86
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935497	0	37	-1.0	-53.23	325.92	1.56	-51.67
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004935498	0	29	-1.0	-49.12	279.99	-0.00	-49.12
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004935499	0	29	-1.0	-61.92	276.00	-0.15	-62.07
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935500	0	34	-1.0	-52.86	304.46	0.78	-52.08
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004935501	0	37	-1.0	-55.27	316.49	1.35	-53.92
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004935502	0	32	-1.0	-57.06	293.42	1.09	-55.97
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004935503	0	31	-1.0	-54.76	281.86	0.18	-54.58
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935504	0	30	-1.0	-51.84	276.47	-0.41	-52.25
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004935505	0	37	-1.0	-56.11	309.23	1.05	-55.06
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004935506	0	33	-1.0	-55.21	293.16	-0.54	-55.75
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004935507	0	31	-1.0	-53.97	286.18	-4.38	-58.35
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004935508	0	28	-1.0	-58.79	265.22	-0.38	-59.17
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004935509	0	29	-1.0	-54.11	278.83	-2.05	-56.16
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004935510	0	37	-1.0	-53.30	322.04	1.55	-51.75
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004935511	0	32	-1.0	-55.82	294.06	0.97	-54.85
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004935512	0	35	-1.0	-56.88	309.86	1.68	-55.20
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004935513	0	31	-1.0	-55.29	280.40	0.23	-55.06
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004935514	0	37	-1.0	-55.81	320.86	1.56	-54.25
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004935515	0	33	-1.0	-57.49	292.61	-1.27	-58.76
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004935516	0	35	-1.0	-54.16	302.50	1.22	-52.94
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004935517	0	33	-1.0	-53.81	299.15	-0.07	-53.88
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004935518	0	34	-1.0	-46.57	305.97	0.17	-46.40
CCSCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935519	0	31	-1.0	-54.36	293.03	0.11	-54.25
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004935520	0	35	-1.0	-54.83	302.74	1.48	-53.35
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935521	0	35	-1.0	-55.80	318.35	1.60	-54.20
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004935522	0	35	-1.0	-54.09	304.54	1.31	-52.78
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004935523	0	33	-1.0	-55.34	293.20	-1.01	-56.35
C=CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2OC)CCC1	REAL250004935524	0	35	-1.0	-56.64	303.61	1.35	-55.29
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004935525	0	35	-1.0	-56.94	307.10	1.36	-55.58
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004935526	0	31	-1.0	-55.73	281.43	-1.14	-56.87
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004935527	0	35	-1.0	-55.89	297.44	1.23	-54.66
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004935528	0	28	-1.0	-53.07	270.52	-0.24	-53.31
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004935529	0	28	-1.0	-53.22	270.49	-0.24	-53.46
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004935530	0	35	-1.0	-57.51	308.49	1.39	-56.12
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004935531	0	33	-1.0	-53.00	292.73	-1.42	-54.42
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004935532	0	34	-1.0	-54.16	291.74	0.70	-53.46
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004935533	0	30	-1.0	-58.10	283.47	0.65	-57.45
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935534	0	30	-1.0	-57.52	288.86	-0.33	-57.85
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004935535	0	30	-1.0	-56.47	281.86	0.73	-55.74
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004935536	0	29	-1.0	-52.15	272.87	-4.63	-56.78
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004935537	0	35	-1.0	-55.73	310.50	1.49	-54.24
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004935538	0	30	-1.0	-55.15	285.24	-3.48	-58.63
O=C([N-]S(=O)(=O)CC1CC1CC1=CC=CC=C1)C1CC1	REAL250004935539	0	38	-1.0	-50.90	330.74	5.82	-45.08
CC(=O)[N-]S(=O)(=O)CC1CC1CC1=CC=CC=C1	REAL250004935540	0	34	-1.0	-48.76	299.94	4.24	-44.52
CC(C)C(=O)[N-]S(=O)(=O)CC1CC1CC1=CC=CC=C1	REAL250004935541	0	40	-1.0	-49.54	340.78	5.70	-43.84
CCCC(=O)[N-]S(=O)(=O)CC1CC1CC1=CC=CC=C1	REAL250004935542	0	40	-1.0	-49.26	341.73	5.80	-43.46
CCC(=O)[N-]S(=O)(=O)CC1CC1CC1=CC=CC=C1	REAL250004935543	0	37	-1.0	-48.93	320.23	5.04	-43.89
CC1(C)[C@@H]2CCC13CS(=O)(=O)N(C(=O)C1CC1)[C@H]3C2	REAL250004935544	0	40	0.0	-12.02	292.84	4.76	-7.26
CC(C)CC(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935545	0	45	0.0	-10.43	321.64	5.31	-5.12
CC1(C)[C@@H]2CCC13CS(=O)(=O)N(C(=O)C1CCC1)[C@H]3C2	REAL250004935546	0	43	0.0	-10.82	306.62	5.30	-5.52
CC(C)=CC(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935547	0	43	0.0	-12.33	311.89	5.21	-7.12
CC1CC1C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935548	0	43	0.0	-11.67	315.55	5.43	-6.24
CCC(C)C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935549	0	45	0.0	-11.10	322.11	5.20	-5.90
CC(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935550	0	36	0.0	-11.62	261.25	3.12	-8.50
CC(C)C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935551	0	42	0.0	-11.02	302.35	4.57	-6.45
CCCCC(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935552	0	45	0.0	-10.75	326.34	5.53	-5.22
CCCC(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935553	0	42	0.0	-10.92	304.95	4.73	-6.19
CC1(C)[C@@H]2CCC13CS(=O)(=O)N(C(=O)CC1CC1)[C@H]3C2	REAL250004935554	0	43	0.0	-11.12	313.84	5.51	-5.61
C=CCCC(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935555	0	43	0.0	-10.82	317.57	5.29	-5.53
CCC=CC(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935556	0	43	0.0	-12.34	317.10	5.29	-7.05
CC=C(C)C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935557	0	43	0.0	-12.03	317.68	5.07	-6.96
C[C@@H]1C[C@H]1C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935558	0	43	0.0	-11.82	313.80	5.42	-6.40
C[C@H]1C[C@@H]1C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935559	0	43	0.0	-11.66	315.37	5.35	-6.31
CCC(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935560	0	39	0.0	-10.98	282.72	3.97	-7.01
C[C@@H]1C[C@H]1C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004935561	0	43	0.0	-11.82	313.80	5.42	-6.40
O=C(C1CC1)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935562	0	36	0.0	-12.78	296.82	5.34	-7.44
CC(C)CC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935563	0	41	0.0	-13.20	316.50	5.95	-7.25
O=C(C1CCC1)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935564	0	39	0.0	-11.60	309.92	5.95	-5.65
CCOCC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935565	0	39	0.0	-15.37	318.93	4.99	-10.38
CC(C)=CC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935566	0	39	0.0	-13.45	312.65	5.98	-7.47
CC1CC1C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935567	0	39	0.0	-13.17	315.21	6.16	-7.01
CSCC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935568	0	36	0.0	-14.46	307.41	5.16	-9.30
CCC(C)C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935569	0	41	0.0	-13.14	312.95	5.93	-7.21
CC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935570	0	32	0.0	-13.08	264.04	3.90	-9.18
CC(C)C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935571	0	38	0.0	-13.36	294.48	5.38	-7.98
CCCCC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935572	0	41	0.0	-12.42	327.35	6.25	-6.17
CCCC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935573	0	38	0.0	-12.49	305.85	5.47	-7.02
O=C(CC1CC1)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935574	0	39	0.0	-12.32	317.64	6.28	-6.04
COC(C)C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935575	0	39	0.0	-14.59	309.37	4.70	-9.89
COC(C)C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935576	0	39	0.0	-14.59	309.37	4.70	-9.89
C=CCCC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935577	0	39	0.0	-12.46	318.66	6.03	-6.43
CCC=CC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935578	0	39	0.0	-13.77	318.07	6.05	-7.72
CC=C(C)C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935579	0	39	0.0	-13.37	293.42	6.37	-7.00
C[C@@H]1C[C@H]1C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935580	0	39	0.0	-12.69	318.23	6.01	-6.68
C[C@H]1C[C@@H]1C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935581	0	39	0.0	-12.58	319.19	6.05	-6.53
CCC(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935582	0	35	0.0	-12.73	284.35	4.70	-8.03
O=C(N1C(CC2=CC=CC=C2)CCS1(=O)=O)C1(F)CC1	REAL250004935583	0	36	0.0	-14.41	297.86	5.46	-8.95
CC(CF)C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935584	0	38	0.0	-13.55	300.46	5.41	-8.14
CCC(F)C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935585	0	38	0.0	-13.19	313.65	5.44	-7.75
O=C(C1CC1F)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935586	0	36	0.0	-13.44	301.82	5.48	-7.96
C[C@@H]1C[C@H]1C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935587	0	39	0.0	-12.69	318.23	6.01	-6.68
CO[C@H](C)C(=O)N1C(CC2=CC=CC=C2)CCS1(=O)=O	REAL250004935588	0	39	0.0	-14.37	309.12	4.70	-9.67
O=C([N-]S(=O)(=O)CCC1COCCO1)C1=CC=CO1	REAL250004935589	0	33	-1.0	-53.59	295.29	-0.58	-54.17
O=C([N-]S(=O)(=O)CCC1COCCO1)C1CC1	REAL250004935590	0	33	-1.0	-50.59	285.76	-0.10	-50.69
O=C([N-]S(=O)(=O)CCC1COCCO1)C1=CC=CC=C1	REAL250004935591	0	36	-1.0	-54.47	312.85	1.52	-52.95
CC(C)CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935592	0	38	-1.0	-48.67	313.46	0.45	-48.22
CCCCCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935593	0	41	-1.0	-48.95	339.73	1.44	-47.51
O=C([N-]S(=O)(=O)CCC1COCCO1)C1=COC=C1	REAL250004935594	0	33	-1.0	-54.22	295.59	-0.57	-54.79
O=C([N-]S(=O)(=O)CCC1COCCO1)C1CCC1	REAL250004935595	0	36	-1.0	-50.48	301.95	0.41	-50.07
O=C([N-]S(=O)(=O)CCC1COCCO1)C1CCCC1	REAL250004935596	0	39	-1.0	-50.48	319.00	1.01	-49.47
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935597	0	41	-1.0	-47.41	328.43	0.91	-46.50
CCOCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935598	0	36	-1.0	-51.84	309.81	-0.66	-52.50
CC(C)=CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935599	0	36	-1.0	-51.09	304.67	0.37	-50.72
CC(C)CCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935600	0	41	-1.0	-49.16	335.80	1.18	-47.98
CSC(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935601	0	36	-1.0	-51.29	316.75	0.13	-51.16
COCCCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935602	0	39	-1.0	-50.77	330.41	-1.05	-51.82
CCOC(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935603	0	39	-1.0	-52.43	329.80	0.08	-52.35
CC1CC1C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935604	0	36	-1.0	-51.21	307.13	0.58	-50.63
CCC(CC)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935605	0	41	-1.0	-48.95	329.77	1.69	-47.26
CSCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935606	0	33	-1.0	-50.07	298.30	-0.45	-50.52
CCC(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935607	0	38	-1.0	-49.79	313.91	0.42	-49.37
CSCCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935608	0	36	-1.0	-47.02	319.97	0.35	-46.67
CC(C)(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935609	0	38	-1.0	-49.99	315.67	0.32	-49.67
CC(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935610	0	35	-1.0	-49.17	295.79	-0.22	-49.39
CCCCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935611	0	38	-1.0	-49.04	318.24	0.66	-48.38
CCCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935612	0	35	-1.0	-48.87	296.74	-0.12	-48.99
O=C(CC1CC1)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935613	0	36	-1.0	-49.50	306.17	0.65	-48.85
COC(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935614	0	36	-1.0	-52.03	307.94	-0.87	-52.90
COC(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935615	0	36	-1.0	-52.03	307.94	-0.87	-52.90
CC(C)OCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935616	0	39	-1.0	-52.17	330.09	0.07	-52.10
CCCOCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935617	0	39	-1.0	-51.72	331.31	0.14	-51.58
CCC(OC)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935618	0	39	-1.0	-50.88	329.51	-0.10	-50.98
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935619	0	41	-1.0	-50.93	329.90	0.81	-50.12
COC(C)CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935620	0	39	-1.0	-51.02	328.05	-0.34	-51.36
CCC=C(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935621	0	39	-1.0	-52.48	326.25	1.31	-51.17
O=C([N-]S(=O)(=O)CCC1COCCO1)C1=COC=N1	REAL250004935622	0	32	-1.0	-54.51	290.10	-4.06	-58.57
COCC(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935623	0	39	-1.0	-47.43	328.62	-1.12	-48.55
C=CCOCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935624	0	37	-1.0	-52.02	322.72	-0.09	-52.11
C=CCCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935625	0	36	-1.0	-48.69	309.55	0.44	-48.25
O=C(CCC1CC1)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935626	0	39	-1.0	-49.19	328.33	1.46	-47.73
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935627	0	41	-1.0	-49.12	329.81	0.94	-48.18
COC(C)(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935628	0	39	-1.0	-53.46	321.69	-0.47	-53.93
CCCC(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935629	0	41	-1.0	-49.91	335.41	1.17	-48.74
O=C([N-]S(=O)(=O)CCC1COCCO1)C1CC=CC1	REAL250004935630	0	37	-1.0	-49.95	310.75	0.90	-49.05
O=C(CC1CCC1)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935631	0	39	-1.0	-49.81	323.13	1.19	-48.62
CCC=CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935632	0	36	-1.0	-51.45	309.91	0.49	-50.96
CCC1(C(=O)[N-]S(=O)(=O)CCC2COCCO2)CC1	REAL250004935633	0	39	-1.0	-52.30	328.08	1.09	-51.21
O=C([N-]S(=O)(=O)CCC1COCCO1)C1=COCC1	REAL250004935634	0	35	-1.0	-51.64	302.99	-1.02	-52.66
CC(C(=O)[N-]S(=O)(=O)CCC1COCCO1)C1CC1	REAL250004935635	0	39	-1.0	-50.36	325.06	1.22	-49.14
CCOCCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935636	0	39	-1.0	-47.20	330.77	-0.85	-48.05
CC1(C(=O)[N-]S(=O)(=O)CCC2COCCO2)CCC1	REAL250004935637	0	39	-1.0	-51.54	320.58	0.93	-50.61
C=CCCCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935638	0	39	-1.0	-49.00	331.05	1.22	-47.78
O=C([N-]S(=O)(=O)CCC1COCCO1)C1=CCCC1	REAL250004935639	0	37	-1.0	-53.24	313.26	1.04	-52.20
O=C(C=C1CCC1)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935640	0	37	-1.0	-52.92	314.39	1.12	-51.80
CC=C(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935641	0	36	-1.0	-52.54	305.67	0.49	-52.05
CC1CC(C(=O)[N-]S(=O)(=O)CCC2COCCO2)C1	REAL250004935642	0	39	-1.0	-50.43	321.70	1.00	-49.43
CC1(C(=O)[N-]S(=O)(=O)CCC2COCCO2)CC1	REAL250004935643	0	36	-1.0	-51.23	305.45	0.58	-50.65
CSC=CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935644	0	34	-1.0	-50.47	310.89	0.03	-50.44
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935645	0	39	-1.0	-50.48	322.36	1.05	-49.43
CC1(C)CC1C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935646	0	39	-1.0	-50.50	322.33	1.06	-49.44
CC1(C(=O)[N-]S(=O)(=O)CCC2COCCO2)COC1	REAL250004935647	0	37	-1.0	-46.95	312.48	-1.76	-48.71
CC(=O)NCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935648	0	36	-1.0	-47.20	313.61	-3.19	-50.39
C#CCCCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935649	0	37	-1.0	-50.60	324.02	1.18	-49.42
CC1(CC(=O)[N-]S(=O)(=O)CCC2COCCO2)CC1	REAL250004935650	0	39	-1.0	-49.18	326.15	1.14	-48.04
CCC(C)CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935651	0	41	-1.0	-48.78	331.70	1.11	-47.67
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935652	0	36	-1.0	-51.20	307.13	0.57	-50.63
CC(C)C(F)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935653	0	38	-1.0	-49.77	322.50	0.45	-49.32
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935654	0	36	-1.0	-51.25	307.13	0.57	-50.68
O=C([N-]S(=O)(=O)CCC1COCCO1)C1(F)CCC1	REAL250004935655	0	36	-1.0	-49.04	308.37	0.45	-48.59
CCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935656	0	32	-1.0	-48.53	275.24	-0.88	-49.41
CC=C(CC)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935657	0	39	-1.0	-52.83	326.65	1.18	-51.65
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935658	0	39	-1.0	-51.34	328.54	1.34	-50.00
O=C([N-]S(=O)(=O)CCC1COCCO1)C1CC1(F)F	REAL250004935659	0	33	-1.0	-48.77	298.73	0.06	-48.71
CCC(C)=CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935660	0	39	-1.0	-50.82	326.41	1.14	-49.68
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935661	0	39	-1.0	-49.80	324.43	0.72	-49.08
CCC1CC1C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935662	0	39	-1.0	-51.37	328.54	1.34	-50.03
N#CCCCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935663	0	36	-1.0	-52.64	317.59	0.40	-52.24
CC1CC1CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935664	0	39	-1.0	-49.75	327.55	1.33	-48.42
O=C([N-]S(=O)(=O)CCC1COCCO1)C1CC12CC2	REAL250004935665	0	37	-1.0	-51.61	318.18	1.38	-50.23
CC1(C(=O)[N-]S(=O)(=O)CCC2COCCO2)CC1F	REAL250004935666	0	36	-1.0	-55.28	310.15	0.67	-54.61
O=C([N-]S(=O)(=O)CCC1COCCO1)C1(F)CC1	REAL250004935667	0	33	-1.0	-48.62	292.42	-0.04	-48.66
COC1(C(=O)[N-]S(=O)(=O)CCC2COCCO2)CC1	REAL250004935668	0	37	-1.0	-49.41	315.85	-0.86	-50.27
O=C([N-]S(=O)(=O)CCC1COCCO1)C1(CF)CC1	REAL250004935669	0	36	-1.0	-53.79	309.63	0.98	-52.81
CCCC=CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935670	0	39	-1.0	-51.26	331.41	1.27	-49.99
CC(CF)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935671	0	35	-1.0	-44.55	301.58	-0.11	-44.66
COCC=CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935672	0	37	-1.0	-52.46	322.18	-1.23	-53.69
O=C(COC1CC1)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935673	0	37	-1.0	-52.73	320.16	0.13	-52.60
O=C([N-]S(=O)(=O)CCC1COCCO1)C1CCC1F	REAL250004935674	0	36	-1.0	-49.65	308.61	0.50	-49.15
O=C([N-]S(=O)(=O)CCC1COCCO1)[C@@H]1C[C@H]1CF	REAL250004935675	0	36	-1.0	-53.20	313.76	0.72	-52.48
CC(C)(CF)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935676	0	38	-1.0	-44.99	320.67	0.41	-44.58
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935677	0	34	-1.0	-45.61	306.75	0.33	-45.28
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935678	0	34	-1.0	-57.69	302.73	0.16	-57.53
C=C(C)CCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935679	0	39	-1.0	-48.83	331.16	1.11	-47.72
CC(C(=O)[N-]S(=O)(=O)CCC1COCCO1)=C1CC1	REAL250004935680	0	37	-1.0	-53.10	320.11	1.47	-51.63
O=C([N-]S(=O)(=O)CCC1COCCO1)C1CC(F)C1	REAL250004935681	0	36	-1.0	-47.42	308.58	0.49	-46.93
CCC(F)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935682	0	35	-1.0	-47.98	303.21	-0.07	-48.05
NC(=O)CCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935683	0	36	-1.0	-49.94	312.92	-4.05	-53.99
O=C([N-]S(=O)(=O)CCC1COCCO1)C1CC1F	REAL250004935684	0	33	-1.0	-54.54	291.96	-0.04	-54.58
O=C(C=CC1CC1)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935685	0	37	-1.0	-51.76	320.78	1.32	-50.44
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935686	0	36	-1.0	-51.20	307.13	0.57	-50.63
CCSCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935687	0	36	-1.0	-50.44	319.77	0.44	-50.00
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935688	0	36	-1.0	-52.04	308.18	-0.92	-52.96
O=C([N-]S(=O)(=O)CCC1COCCO1)[C@@H]1CC1(F)F	REAL250004935689	0	33	-1.0	-48.53	298.74	0.07	-48.46
O=C([N-]S(=O)(=O)CCC1COCCO1)[C@H]1CC1(F)F	REAL250004935690	0	33	-1.0	-49.33	297.23	0.11	-49.22
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCC2COCCO2)[C@H]1C	REAL250004935691	0	39	-1.0	-50.25	317.93	1.26	-48.99
C#CCOCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935692	0	35	-1.0	-53.77	315.60	-0.13	-53.90
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004935693	0	35	-1.0	-52.20	308.62	1.02	-51.18
O=C([N-]S(=O)(=O)CCC1COCCO1)[C@H]1CC(=O)N1	REAL250004935694	0	34	-1.0	-48.92	299.69	-4.51	-53.43
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004935695	0	31	-1.0	-58.08	292.34	-1.02	-59.10
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004935696	0	31	-1.0	-55.02	282.84	-0.53	-55.55
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004935697	0	36	-1.0	-53.12	310.51	0.07	-53.05
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004935698	0	31	-1.0	-57.79	292.66	-1.02	-58.81
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004935699	0	34	-1.0	-54.98	299.03	-0.02	-55.00
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004935700	0	37	-1.0	-55.00	315.37	0.57	-54.43
CCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935701	0	34	-1.0	-55.77	306.86	-0.96	-56.73
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004935702	0	34	-1.0	-55.82	301.78	-0.00	-55.82
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004935703	0	34	-1.0	-55.62	304.19	0.15	-55.47
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)CSC	REAL250004935704	0	31	-1.0	-54.16	295.35	-0.87	-55.03
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935705	0	36	-1.0	-54.11	310.96	0.00	-54.11
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004935706	0	36	-1.0	-54.36	312.72	-0.11	-54.47
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004935707	0	33	-1.0	-53.51	292.84	-0.64	-54.15
CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935708	0	36	-1.0	-53.48	315.28	0.24	-53.24
CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935709	0	33	-1.0	-53.24	293.79	-0.54	-53.78
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004935710	0	34	-1.0	-53.87	303.23	0.24	-53.63
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004935711	0	34	-1.0	-55.92	305.23	-1.21	-57.13
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004935712	0	34	-1.0	-55.92	305.23	-1.21	-57.13
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935713	0	37	-1.0	-56.72	323.30	0.88	-55.84
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004935714	0	30	-1.0	-59.20	287.18	-4.50	-63.70
C=CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935715	0	34	-1.0	-53.08	306.60	0.02	-53.06
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004935716	0	37	-1.0	-53.48	325.42	1.02	-52.46
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004935717	0	35	-1.0	-54.40	307.85	0.47	-53.93
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004935718	0	37	-1.0	-54.34	320.20	0.76	-53.58
CCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935719	0	34	-1.0	-55.86	306.96	0.07	-55.79
CCC1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2OC)CC1	REAL250004935720	0	37	-1.0	-56.78	325.23	0.65	-56.13
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004935721	0	33	-1.0	-55.92	300.07	-1.44	-57.36
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004935722	0	37	-1.0	-54.70	322.14	0.79	-53.91
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004935723	0	37	-1.0	-55.85	317.68	0.48	-55.37
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935724	0	37	-1.0	-53.38	328.10	0.80	-52.58
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004935725	0	35	-1.0	-57.67	310.34	0.58	-57.09
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004935726	0	35	-1.0	-57.60	311.46	0.69	-56.91
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935727	0	34	-1.0	-56.90	302.72	0.07	-56.83
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004935728	0	37	-1.0	-54.95	318.78	0.57	-54.38
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004935729	0	34	-1.0	-55.58	302.53	0.14	-55.44
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004935730	0	37	-1.0	-55.13	319.43	0.68	-54.45
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004935731	0	37	-1.0	-55.14	319.43	0.69	-54.45
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935732	0	35	-1.0	-54.83	321.07	0.76	-54.07
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004935733	0	37	-1.0	-53.62	323.30	0.72	-52.90
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004935734	0	34	-1.0	-55.66	304.21	0.15	-55.51
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004935735	0	34	-1.0	-55.62	304.20	0.15	-55.47
CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935736	0	30	-1.0	-52.93	272.29	-1.30	-54.23
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935737	0	37	-1.0	-57.17	323.70	0.76	-56.41
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935738	0	37	-1.0	-55.82	325.61	0.91	-54.91
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935739	0	37	-1.0	-55.52	323.46	0.77	-54.75
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935740	0	37	-1.0	-54.00	321.48	0.29	-53.71
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935741	0	37	-1.0	-55.12	320.14	0.92	-54.20
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004935742	0	34	-1.0	-56.74	314.64	-0.02	-56.76
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004935743	0	37	-1.0	-54.22	324.61	0.91	-53.31
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004935744	0	35	-1.0	-56.19	315.28	0.94	-55.25
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004935745	0	31	-1.0	-53.45	289.50	-0.48	-53.93
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935746	0	37	-1.0	-55.68	328.46	0.85	-54.83
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004935747	0	33	-1.0	-48.73	298.81	-0.52	-49.25
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004935748	0	32	-1.0	-49.78	303.82	-0.11	-49.89
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004935749	0	32	-1.0	-62.02	299.82	-0.23	-62.25
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935750	0	37	-1.0	-53.22	328.21	0.69	-52.53
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004935751	0	35	-1.0	-57.41	317.21	1.01	-56.40
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935752	0	33	-1.0	-52.11	300.25	-0.50	-52.61
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004935753	0	31	-1.0	-59.01	289.04	-0.47	-59.48
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004935754	0	35	-1.0	-56.18	317.87	0.88	-55.30
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004935755	0	34	-1.0	-55.66	304.21	0.15	-55.51
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004935756	0	34	-1.0	-55.93	305.24	-1.21	-57.14
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004935757	0	37	-1.0	-54.63	313.01	0.65	-53.98
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935758	0	33	-1.0	-57.70	312.65	-0.42	-58.12
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004935759	0	33	-1.0	-56.71	305.71	0.63	-56.08
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004935760	0	32	-1.0	-52.04	296.69	-4.72	-56.76
COC(=O)NC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004935761	0	33	-1.0	-53.15	302.62	-0.15	-53.30
COC(=O)NC1=CC=C(S(=O)(=O)[N-]C(C)=O)C=C1	REAL250004935762	0	29	-1.0	-50.85	271.79	-1.75	-52.60
CCC(=O)[N-]S(=O)(=O)C1=CC=C(NC(=O)OC)C=C1	REAL250004935763	0	32	-1.0	-51.23	292.07	-0.93	-52.16
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CCOCC1	REAL250004935764	0	39	-1.0	-46.68	328.76	0.81	-45.87
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CC=CN=C1	REAL250004935765	0	34	-1.0	-47.63	308.14	1.31	-46.32
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CC=CO1	REAL250004935766	0	32	-1.0	-49.83	295.58	0.99	-48.84
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935767	0	36	-1.0	-49.62	328.11	2.36	-47.26
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CC=CC=C1	REAL250004935768	0	35	-1.0	-50.62	313.17	3.08	-47.54
CC(C)CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935769	0	37	-1.0	-45.06	313.76	2.01	-43.05
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CCCCC1	REAL250004935770	0	41	-1.0	-46.88	337.70	3.23	-43.65
CCCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935771	0	40	-1.0	-45.25	340.03	3.01	-42.24
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CSC=C1	REAL250004935772	0	32	-1.0	-49.50	304.33	1.95	-47.55
CC1=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C=CO1	REAL250004935773	0	35	-1.0	-49.06	313.91	1.74	-47.32
O=C(CC1C=CCC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935774	0	39	-1.0	-47.34	330.89	3.19	-44.15
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=COC=C1	REAL250004935775	0	32	-1.0	-50.42	295.90	0.98	-49.44
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CCC1	REAL250004935776	0	35	-1.0	-46.80	302.26	1.97	-44.83
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CCCC1	REAL250004935777	0	38	-1.0	-46.91	318.59	2.55	-44.36
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935778	0	38	-1.0	-49.43	329.18	3.70	-45.73
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CC=CS1	REAL250004935779	0	32	-1.0	-48.65	304.35	2.01	-46.64
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935780	0	40	-1.0	-43.90	328.73	2.48	-41.42
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)=N1	REAL250004935781	0	37	-1.0	-53.89	330.60	1.80	-52.09
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)=C1	REAL250004935782	0	38	-1.0	-51.26	334.57	3.75	-47.51
CCOCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935783	0	35	-1.0	-48.08	310.11	0.90	-47.18
CC(C)=CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935784	0	35	-1.0	-47.43	305.22	1.94	-45.49
CC(C)CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935785	0	40	-1.0	-45.40	336.10	2.74	-42.66
CN1C=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C=N1	REAL250004935786	0	35	-1.0	-49.33	317.57	0.78	-48.55
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CC=CCC1	REAL250004935787	0	39	-1.0	-46.32	329.54	3.11	-43.21
N#CCSCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935788	0	33	-1.0	-48.67	319.41	1.75	-46.92
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935789	0	36	-1.0	-50.99	317.24	2.93	-48.06
COC(=O)NCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935790	0	36	-1.0	-42.18	325.03	-2.22	-44.40
CSC(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935791	0	35	-1.0	-47.60	317.14	1.70	-45.90
CCSCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935792	0	38	-1.0	-43.50	341.73	2.80	-40.70
O=C([N-]S(=O)(=O)CCOCC1CC1)C1COCCO1	REAL250004935793	0	37	-1.0	-47.41	320.65	-0.05	-47.46
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935794	0	37	-1.0	-43.79	329.65	2.36	-41.43
COCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935795	0	38	-1.0	-47.01	330.70	0.52	-46.49
CCOC(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935796	0	38	-1.0	-48.72	330.33	1.60	-47.12
CCOCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935797	0	41	-1.0	-47.03	352.56	1.48	-45.55
CC(C)OCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935798	0	41	-1.0	-43.97	351.33	1.46	-42.51
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935799	0	36	-1.0	-55.09	318.52	1.53	-53.56
O=C(COCC1CC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935800	0	39	-1.0	-48.58	341.78	2.48	-46.10
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C=C1	REAL250004935801	0	38	-1.0	-50.67	334.57	3.76	-46.91
O=C(CC1CCCC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935802	0	41	-1.0	-46.17	338.73	3.28	-42.89
CC1CC1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935803	0	35	-1.0	-47.53	307.42	2.14	-45.39
CCC(CC)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935804	0	40	-1.0	-45.54	330.33	3.21	-42.33
CCCCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935805	0	43	-1.0	-45.17	361.53	3.79	-41.38
CC(=O)NCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935806	0	38	-1.0	-52.79	336.32	-0.99	-53.78
O=C(CC1CCCO1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935807	0	39	-1.0	-51.32	331.63	1.69	-49.63
CCOC1CC1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935808	0	39	-1.0	-45.38	341.61	1.37	-44.01
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935809	0	36	-1.0	-42.03	319.55	1.68	-40.35
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935810	0	38	-1.0	-44.39	334.75	-0.79	-45.18
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)O1	REAL250004935811	0	35	-1.0	-50.52	317.50	1.81	-48.71
C=CCSCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935812	0	36	-1.0	-46.59	332.87	2.57	-44.02
CC1=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)OC=C1	REAL250004935813	0	35	-1.0	-50.25	313.48	1.63	-48.62
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935814	0	38	-1.0	-54.13	333.12	0.75	-53.38
CC(C)SCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935815	0	38	-1.0	-46.94	338.33	2.63	-44.31
CSCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935816	0	32	-1.0	-46.51	298.59	1.11	-45.40
CCC(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935817	0	37	-1.0	-46.07	314.20	1.98	-44.09
CSCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935818	0	35	-1.0	-43.39	320.27	1.92	-41.47
CC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935819	0	37	-1.0	-46.28	315.96	1.89	-44.39
CCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935820	0	37	-1.0	-45.36	318.53	2.23	-43.13
O=C(CC1CC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935821	0	35	-1.0	-45.94	306.46	2.22	-43.72
CCCSCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935822	0	38	-1.0	-46.44	341.56	2.80	-43.64
CC(=CC(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CC1	REAL250004935823	0	39	-1.0	-47.44	333.12	3.38	-44.06
O=C(C=C1CCCC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935824	0	39	-1.0	-49.11	330.97	3.27	-45.84
COC(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935825	0	35	-1.0	-48.34	308.48	0.65	-47.69
CCOC(CC)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935826	0	41	-1.0	-47.87	351.35	2.46	-45.41
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935827	0	41	-1.0	-46.88	348.19	3.49	-43.39
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935828	0	34	-1.0	-60.62	317.06	-2.21	-62.83
COC(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935829	0	35	-1.0	-48.34	308.48	0.65	-47.69
CC(CC(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CC1	REAL250004935830	0	41	-1.0	-45.14	343.42	3.47	-41.67
CC(C)OCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935831	0	38	-1.0	-48.42	330.38	1.64	-46.78
C=CCCOCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935832	0	39	-1.0	-47.66	344.42	2.27	-45.39
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CNC(=O)C1	REAL250004935833	0	36	-1.0	-42.87	316.07	-1.74	-44.61
CCCOCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935834	0	38	-1.0	-47.98	331.61	1.70	-46.28
COCCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935835	0	41	-1.0	-44.94	352.20	1.30	-43.64
CCC(OC)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935836	0	38	-1.0	-47.18	329.80	1.47	-45.71
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935837	0	35	-1.0	-45.39	312.10	1.24	-44.15
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935838	0	40	-1.0	-47.16	330.19	2.38	-44.78
COC(C)CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935839	0	38	-1.0	-47.30	328.34	1.22	-46.08
CCCC(C)CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935840	0	43	-1.0	-44.96	353.49	3.43	-41.53
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CCCOC1	REAL250004935841	0	39	-1.0	-44.72	328.72	0.84	-43.88
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CSC=N1	REAL250004935842	0	31	-1.0	-52.28	298.87	-0.11	-52.39
CCC=C(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935843	0	38	-1.0	-48.58	326.54	2.88	-45.70
CC1=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)N=CO1	REAL250004935844	0	34	-1.0	-50.92	308.40	-1.72	-52.64
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCCC1	REAL250004935845	0	41	-1.0	-47.89	337.91	3.08	-44.81
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=COC=N1	REAL250004935846	0	31	-1.0	-50.86	290.42	-2.50	-53.36
COCC(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935847	0	38	-1.0	-43.83	328.91	0.44	-43.39
C=CCOCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935848	0	36	-1.0	-48.27	323.01	1.48	-46.79
CCCCOCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935849	0	41	-1.0	-47.88	353.11	2.48	-45.40
CSCC(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935850	0	38	-1.0	-43.73	338.67	2.48	-41.25
C=CCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935851	0	35	-1.0	-45.02	309.84	2.01	-43.01
O=C(CCC1CC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935852	0	38	-1.0	-45.40	328.65	3.01	-42.39
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935853	0	40	-1.0	-45.47	330.10	2.51	-42.96
CC(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C(C)(C)C	REAL250004935854	0	43	-1.0	-44.55	342.00	2.82	-41.73
COC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935855	0	38	-1.0	-49.70	321.98	1.09	-48.61
CCCC(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935856	0	40	-1.0	-46.17	335.70	2.74	-43.43
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935857	0	43	-1.0	-45.72	352.26	3.13	-42.59
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CC=CC1	REAL250004935858	0	36	-1.0	-46.31	311.07	2.46	-43.85
O=C(CC1CCOC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935859	0	39	-1.0	-45.59	329.75	0.71	-44.88
O=C(CC1CCC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935860	0	38	-1.0	-46.22	323.43	2.75	-43.47
CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935861	0	43	-1.0	-43.94	342.95	2.96	-40.98
CCC=CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935862	0	35	-1.0	-47.68	310.21	2.06	-45.62
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935863	0	37	-1.0	-46.98	324.37	1.93	-45.05
CCC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004935864	0	38	-1.0	-48.48	328.26	2.68	-45.80
O=C(CCC1CCC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935865	0	41	-1.0	-45.56	345.26	3.53	-42.03
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=COCC1	REAL250004935866	0	34	-1.0	-47.88	303.29	0.54	-47.34
CC(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CC1	REAL250004935867	0	38	-1.0	-46.63	325.38	2.78	-43.85
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935868	0	37	-1.0	-52.57	325.04	1.81	-50.76
CCC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCC1	REAL250004935869	0	41	-1.0	-48.61	339.27	2.98	-45.63
CCOCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935870	0	38	-1.0	-43.60	331.06	0.72	-42.88
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCC1	REAL250004935871	0	38	-1.0	-47.77	320.78	2.52	-45.25
C=CCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935872	0	38	-1.0	-45.30	331.34	2.79	-42.51
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CC(F)(F)C1	REAL250004935873	0	35	-1.0	-41.55	315.51	2.14	-39.41
CCCC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004935874	0	41	-1.0	-48.93	349.93	3.42	-45.51
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CCCC1	REAL250004935875	0	36	-1.0	-49.39	313.57	2.59	-46.80
CN1C=CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)=C1	REAL250004935876	0	36	-1.0	-55.00	322.34	2.61	-52.39
O=C(C=C1CCC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935877	0	36	-1.0	-49.23	314.71	2.67	-46.56
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCCO1	REAL250004935878	0	39	-1.0	-49.17	330.25	0.84	-48.33
CCC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)COC1	REAL250004935879	0	39	-1.0	-47.74	330.73	0.59	-47.15
COCC(C)CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935880	0	41	-1.0	-46.19	346.70	1.13	-45.06
O=C(CC1=CC=CN=C1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935881	0	37	-1.0	-46.71	330.38	1.88	-44.83
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935882	0	37	-1.0	-46.99	324.41	1.89	-45.10
CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935883	0	41	-1.0	-47.08	339.73	3.27	-43.81
CC=C(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935884	0	35	-1.0	-48.77	305.96	2.06	-46.71
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CC12CCC2	REAL250004935885	0	39	-1.0	-48.13	333.36	3.38	-44.75
CCC(CC)CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935886	0	43	-1.0	-45.74	346.11	3.19	-42.55
CCC(=CC(=O)[N-]S(=O)(=O)CCOCC1CC1)CC	REAL250004935887	0	41	-1.0	-46.83	345.30	3.41	-43.42
CC1=CN=CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)=C1	REAL250004935888	0	37	-1.0	-47.92	329.59	1.95	-45.97
CC(C)C1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004935889	0	41	-1.0	-49.00	341.38	3.04	-45.96
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CCSC1	REAL250004935890	0	36	-1.0	-42.20	318.38	2.27	-39.93
CC1CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004935891	0	38	-1.0	-47.03	323.26	2.62	-44.41
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004935892	0	35	-1.0	-47.41	305.75	2.15	-45.26
CSC=CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935893	0	33	-1.0	-46.69	311.19	1.59	-45.10
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935894	0	38	-1.0	-46.87	322.67	2.62	-44.25
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)N=C1	REAL250004935895	0	37	-1.0	-53.15	330.45	1.83	-51.32
COCC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935896	0	41	-1.0	-44.37	347.56	1.09	-43.28
O=C(CC1=CC=CO1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935897	0	35	-1.0	-47.81	316.29	1.80	-46.01
CSC(C)CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935898	0	38	-1.0	-47.62	336.09	2.46	-45.16
CCC(SC)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935899	0	38	-1.0	-44.23	337.42	2.56	-41.67
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CCCCO1	REAL250004935900	0	39	-1.0	-49.84	329.78	1.95	-47.89
CC1=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCC1	REAL250004935901	0	39	-1.0	-49.55	331.81	3.27	-46.28
CCC(C)OCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935902	0	41	-1.0	-48.66	351.15	2.44	-46.22
CC1(C)CC1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935903	0	38	-1.0	-46.85	322.65	2.62	-44.23
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)COC1	REAL250004935904	0	36	-1.0	-43.42	312.77	-0.19	-43.61
CC1CCCC1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935905	0	41	-1.0	-47.75	339.34	3.17	-44.58
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935906	0	41	-1.0	-48.86	344.41	2.03	-46.83
C#CCCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935907	0	39	-1.0	-45.36	345.81	3.53	-41.83
COCC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004935908	0	39	-1.0	-50.45	336.60	1.90	-48.55
CC1=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)OC=N1	REAL250004935909	0	34	-1.0	-47.20	308.27	-1.74	-48.94
C#CCOCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935910	0	37	-1.0	-44.51	336.84	1.26	-43.25
CC1CCC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004935911	0	41	-1.0	-46.87	340.22	3.19	-43.68
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CN=CN=C1	REAL250004935912	0	33	-1.0	-42.82	303.07	1.10	-41.72
CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935913	0	43	-1.0	-47.85	346.12	2.84	-45.01
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CCOCC1	REAL250004935914	0	37	-1.0	-48.29	320.24	0.87	-47.42
CC#CCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935915	0	39	-1.0	-47.83	346.14	3.70	-44.13
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCOC1	REAL250004935916	0	39	-1.0	-44.19	329.00	0.48	-43.71
O=C([N-]S(=O)(=O)CCOCC1CC1)C1C=CCCC1	REAL250004935917	0	39	-1.0	-46.98	329.15	3.13	-43.85
COC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCC1	REAL250004935918	0	39	-1.0	-46.63	330.13	0.91	-45.72
CC(=O)NCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935919	0	35	-1.0	-43.80	313.91	-1.63	-45.43
COC(C)CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935920	0	41	-1.0	-46.64	350.24	1.29	-45.35
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935921	0	43	-1.0	-45.50	348.11	3.14	-42.36
C#CCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935922	0	36	-1.0	-46.92	324.31	2.75	-44.17
CC1(CC(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004935923	0	38	-1.0	-45.61	326.46	2.69	-42.92
CCC(C)CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935924	0	40	-1.0	-45.06	331.99	2.68	-42.38
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935925	0	35	-1.0	-47.52	307.42	2.14	-45.38
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935926	0	37	-1.0	-50.13	330.59	2.07	-48.06
CC1=CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)=CO1	REAL250004935927	0	35	-1.0	-50.56	317.81	1.81	-48.75
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935928	0	35	-1.0	-53.31	314.63	0.11	-53.20
CC1CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CO1	REAL250004935929	0	39	-1.0	-46.59	330.70	0.79	-45.80
CC(C)C(F)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935930	0	37	-1.0	-45.99	322.79	2.01	-43.98
O=C(CC1=COC=C1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935931	0	35	-1.0	-47.11	316.28	1.63	-45.48
COC(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C(C)C	REAL250004935932	0	41	-1.0	-48.24	341.65	2.38	-45.86
O=C([N-]S(=O)(=O)CCOCC1CC1)C1(F)CCCC1	REAL250004935933	0	38	-1.0	-45.77	325.51	2.59	-43.18
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935934	0	35	-1.0	-47.48	307.42	2.14	-45.34
CC(=O)CCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935935	0	39	-1.0	-54.47	341.73	2.14	-52.33
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CC=NC=N1	REAL250004935936	0	33	-1.0	-47.32	304.00	0.98	-46.34
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CCC(F)C1	REAL250004935937	0	38	-1.0	-44.55	325.59	2.66	-41.89
O=C([N-]S(=O)(=O)CCOCC1CC1)C1(F)CCC1	REAL250004935938	0	35	-1.0	-45.30	308.68	2.01	-43.29
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@H]1C[C@@H]1C(F)F	REAL250004935939	0	35	-1.0	-48.93	320.53	2.41	-46.52
CCCCC(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935940	0	43	-1.0	-46.07	357.20	3.52	-42.55
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935941	0	34	-1.0	-41.83	307.12	-0.16	-41.99
COC(C)(C)CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935942	0	41	-1.0	-48.44	338.08	1.78	-46.66
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=NC=CS1	REAL250004935943	0	31	-1.0	-48.60	299.61	0.03	-48.57
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935944	0	38	-1.0	-38.02	328.01	2.09	-35.93
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935945	0	41	-1.0	-50.17	340.52	1.75	-48.42
O=C(CCC(F)F)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935946	0	34	-1.0	-44.60	309.69	1.72	-42.88
CC=C(CC)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935947	0	38	-1.0	-49.06	326.94	2.75	-46.31
O=C(CC1OCCO1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935948	0	37	-1.0	-48.33	322.66	0.11	-48.22
COC(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CC1	REAL250004935949	0	39	-1.0	-48.44	340.64	2.20	-46.24
CC1=CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)=CC=N1	REAL250004935950	0	37	-1.0	-46.73	329.94	1.92	-44.81
CC(C)(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C(F)F	REAL250004935951	0	37	-1.0	-42.84	325.59	2.07	-40.77
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935952	0	39	-1.0	-45.56	329.88	0.71	-44.85
CSC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004935953	0	36	-1.0	-45.99	330.54	2.53	-43.46
CCC(C)CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935954	0	43	-1.0	-45.41	354.33	3.40	-42.01
CC1(C)CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004935955	0	41	-1.0	-47.14	342.55	3.07	-44.07
O=C(COC(F)F)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935956	0	32	-1.0	-46.13	299.85	0.30	-45.83
CN1N=CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)=N1	REAL250004935957	0	34	-1.0	-48.47	311.92	-0.88	-49.35
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935958	0	38	-1.0	-47.55	328.83	2.90	-44.65
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CC1(F)F	REAL250004935959	0	32	-1.0	-45.08	299.05	1.62	-43.46
CC(C)CCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935960	0	43	-1.0	-45.45	357.60	3.52	-41.93
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=NSC=C1	REAL250004935961	0	31	-1.0	-50.65	298.15	0.44	-50.21
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935962	0	37	-1.0	-50.59	336.11	2.15	-48.44
CCC(C)=CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935963	0	38	-1.0	-47.13	326.70	2.71	-44.42
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935964	0	38	-1.0	-46.10	324.72	2.29	-43.81
O=C(CSC1CC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935965	0	36	-1.0	-46.71	330.64	2.82	-43.89
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@H]1C[C@@H]1C1CC1	REAL250004935966	0	39	-1.0	-47.82	339.73	3.71	-44.11
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935967	0	41	-1.0	-46.70	345.12	2.98	-43.72
CCC1CC1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935968	0	38	-1.0	-46.85	323.37	2.85	-44.00
CC(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C(C)(F)F	REAL250004935969	0	37	-1.0	-51.17	323.64	2.10	-49.07
N#CCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935970	0	35	-1.0	-49.07	317.88	1.97	-47.10
N#CC1(CC(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004935971	0	36	-1.0	-53.47	323.52	2.27	-51.20
CCCC(OC)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935972	0	41	-1.0	-47.22	351.30	2.25	-44.97
CN1C=CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)=N1	REAL250004935973	0	35	-1.0	-56.66	317.02	0.75	-55.91
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935974	0	41	-1.0	-47.33	350.33	3.68	-43.65
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CN=CS1	REAL250004935975	0	31	-1.0	-47.03	299.31	0.14	-46.89
O=C(CCCC1CC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935976	0	41	-1.0	-45.43	350.14	3.79	-41.64
CC1CC1CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935977	0	38	-1.0	-46.03	327.85	2.89	-43.14
CN1C=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)N=N1	REAL250004935978	0	34	-1.0	-51.29	312.53	-0.72	-52.01
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935979	0	35	-1.0	-49.17	312.30	2.60	-46.57
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935980	0	39	-1.0	-45.42	339.42	2.97	-42.45
O=C([N-]S(=O)(=O)CCOCC1CC1)C1(F)CCOC1	REAL250004935981	0	36	-1.0	-44.20	315.72	-0.01	-44.21
O=C([N-]S(=O)(=O)CCOCC1CC1)C1(CCF)CC1	REAL250004935982	0	38	-1.0	-45.69	335.02	2.80	-42.89
CC(C)(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CC1	REAL250004935983	0	41	-1.0	-47.58	339.50	3.13	-44.45
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)N=N1	REAL250004935984	0	36	-1.0	-51.71	325.69	0.69	-51.02
CC(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CCC1	REAL250004935985	0	41	-1.0	-46.89	342.73	3.29	-43.60
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004935986	0	34	-1.0	-41.77	315.01	1.82	-39.95
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CC2C=CC1C2	REAL250004935987	0	40	-1.0	-47.55	333.96	3.42	-44.13
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CC12CC2	REAL250004935988	0	36	-1.0	-47.97	318.50	2.94	-45.03
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1(F)F	REAL250004935989	0	35	-1.0	-46.36	316.66	2.31	-44.05
O=C([N-]S(=O)(=O)CCOCC1CC1)C(F)=C1CCC1	REAL250004935990	0	36	-1.0	-47.29	321.01	2.74	-44.55
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1F	REAL250004935991	0	35	-1.0	-51.46	310.44	2.23	-49.23
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935992	0	41	-1.0	-45.65	342.48	2.80	-42.85
O=C([N-]S(=O)(=O)CCOCC1CC1)C1(F)CC1	REAL250004935993	0	32	-1.0	-45.07	292.71	1.53	-43.54
COC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004935994	0	36	-1.0	-45.67	316.14	0.70	-44.97
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CCC(=O)C1	REAL250004935995	0	37	-1.0	-44.00	322.55	1.66	-42.34
O=C([N-]S(=O)(=O)CCOCC1CC1)C1(CF)CCC1	REAL250004935996	0	38	-1.0	-49.90	326.11	2.87	-47.03
N#CCCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004935997	0	38	-1.0	-46.20	339.38	2.75	-43.45
O=C([N-]S(=O)(=O)CCOCC1CC1)C1(CF)CC1	REAL250004935998	0	35	-1.0	-50.03	309.94	2.55	-47.48
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@]12C[C@H]1COC2	REAL250004935999	0	37	-1.0	-48.82	322.31	0.68	-48.14
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936000	0	43	-1.0	-47.30	351.69	3.14	-44.16
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CC2CC2C1	REAL250004936001	0	39	-1.0	-46.42	327.95	3.23	-43.19
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936002	0	41	-1.0	-48.14	338.97	2.90	-45.24
CCCC=CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936003	0	38	-1.0	-47.36	331.70	2.84	-44.52
CC1=COC=C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936004	0	35	-1.0	-50.36	314.76	1.64	-48.72
COCC(OC)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936005	0	39	-1.0	-46.69	338.98	0.10	-46.59
COC1CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004936006	0	39	-1.0	-46.22	335.64	0.94	-45.28
CC(CF)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936007	0	34	-1.0	-41.02	301.87	1.46	-39.56
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1COC(=O)N1	REAL250004936008	0	34	-1.0	-45.30	307.97	-2.72	-48.02
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@H]1[C@@H]2COC[C@@H]21	REAL250004936009	0	37	-1.0	-46.26	322.05	0.80	-45.46
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004936010	0	39	-1.0	-46.87	330.01	3.31	-43.56
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CC2(CC2)C1	REAL250004936011	0	39	-1.0	-46.69	334.62	3.36	-43.33
CC1=NOC=C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936012	0	34	-1.0	-44.28	309.65	1.00	-43.28
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@H]1CCC(=O)O1	REAL250004936013	0	35	-1.0	-48.77	313.98	1.85	-46.92
CCOC(C)(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936014	0	41	-1.0	-50.01	343.83	2.02	-47.99
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CC=CN=N1	REAL250004936015	0	33	-1.0	-51.39	304.04	0.08	-51.31
COCC=CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936016	0	36	-1.0	-48.62	322.47	0.34	-48.28
N#CC1=CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)=CO1	REAL250004936017	0	33	-1.0	-43.32	316.71	1.51	-41.81
CC1=CON=C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936018	0	34	-1.0	-51.97	308.89	0.88	-51.09
CN1N=NC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)=N1	REAL250004936019	0	33	-1.0	-50.14	306.84	-1.34	-51.48
CC1=COC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)=C1	REAL250004936020	0	35	-1.0	-50.11	317.48	1.68	-48.43
CC1=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)NC=N1	REAL250004936021	0	35	-1.0	-47.80	312.29	1.00	-46.80
CCCC(CC)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936022	0	43	-1.0	-45.41	351.56	4.02	-41.39
O=C([N-]S(=O)(=O)CCOCC1CC1)C1C2(CC2)C12CC2	REAL250004936023	0	40	-1.0	-49.62	350.98	4.42	-45.20
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936024	0	41	-1.0	-43.32	337.39	2.87	-40.45
O=C(COC1CC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936025	0	36	-1.0	-49.00	320.47	1.69	-47.31
CC1COC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004936026	0	39	-1.0	-50.05	332.34	1.76	-48.29
O=C([N-]S(=O)(=O)CCOCC1CC1)C1(C2CC2)CC1	REAL250004936027	0	39	-1.0	-47.49	330.21	3.61	-43.88
C#CCSCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936028	0	34	-1.0	-47.86	325.84	2.53	-45.33
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=NC=CC=N1	REAL250004936029	0	33	-1.0	-56.46	304.64	0.38	-56.08
O=C(CC1=CON=C1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936030	0	34	-1.0	-45.09	310.53	1.07	-44.02
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@]12C[C@H]1CCC2	REAL250004936031	0	39	-1.0	-49.50	331.51	3.26	-46.24
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C=CCC1	REAL250004936032	0	39	-1.0	-46.72	330.93	2.99	-43.73
C=CC(CC)CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936033	0	41	-1.0	-44.28	347.08	3.24	-41.04
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CC=C(F)O1	REAL250004936034	0	32	-1.0	-44.04	302.02	1.10	-42.94
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC=CC1	REAL250004936035	0	39	-1.0	-46.69	330.69	2.97	-43.72
CNC(=O)CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936036	0	38	-1.0	-46.77	335.15	-1.00	-47.77
CC1(CCC(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004936037	0	41	-1.0	-45.61	344.99	3.37	-42.24
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CCC1F	REAL250004936038	0	35	-1.0	-50.49	306.74	2.05	-48.44
COC1(CC(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004936039	0	39	-1.0	-48.32	337.02	0.97	-47.35
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1C[C@H]1CF	REAL250004936040	0	35	-1.0	-47.80	314.03	2.27	-45.53
CC(C)(CF)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936041	0	37	-1.0	-41.50	320.96	1.97	-39.53
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CC=CCO1	REAL250004936042	0	37	-1.0	-49.33	321.60	1.83	-47.50
O=C(CC1CC(F)C1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936043	0	38	-1.0	-44.38	329.99	2.84	-41.54
C=C(C)CCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936044	0	41	-1.0	-45.49	352.69	3.44	-42.05
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936045	0	33	-1.0	-42.13	307.05	1.89	-40.24
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)CCOCC1CC1	REAL250004936046	0	36	-1.0	-47.47	326.13	1.85	-45.62
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936047	0	33	-1.0	-54.14	303.02	1.73	-52.41
C=C(C)CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936048	0	38	-1.0	-45.14	331.45	2.67	-42.47
CCC(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C(C)C	REAL250004936049	0	43	-1.0	-44.61	345.94	3.81	-40.80
CC(=CC(=O)[N-]S(=O)(=O)CCOCC1CC1)C(C)C	REAL250004936050	0	41	-1.0	-47.22	343.51	3.20	-44.02
CC(C(=O)[N-]S(=O)(=O)CCOCC1CC1)=C1CC1	REAL250004936051	0	36	-1.0	-49.27	320.43	3.02	-46.25
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CC(F)C1	REAL250004936052	0	35	-1.0	-47.15	308.90	2.07	-45.08
CCC(F)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936053	0	34	-1.0	-44.55	303.50	1.50	-43.05
CC1CC(C)(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004936054	0	41	-1.0	-48.13	336.26	2.94	-45.19
C#CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCCC1	REAL250004936055	0	40	-1.0	-48.49	343.72	3.48	-45.01
CC1=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCO1	REAL250004936056	0	37	-1.0	-47.43	320.19	1.31	-46.12
NC(=O)CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936057	0	35	-1.0	-46.39	313.21	-2.49	-48.88
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CC1F	REAL250004936058	0	32	-1.0	-50.90	292.25	1.53	-49.37
O=C(CN1N=CN=N1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936059	0	33	-1.0	-47.13	305.86	-0.15	-47.28
CC(C)=CCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936060	0	41	-1.0	-45.50	348.48	3.41	-42.09
O=C(C=CC1CC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936061	0	36	-1.0	-47.93	321.10	2.87	-45.06
O=C([N-]S(=O)(=O)CCOCC1CC1)C(F)CC1CC1	REAL250004936062	0	38	-1.0	-44.70	335.41	3.05	-41.65
O=C([N-]S(=O)(=O)CCOCC1CC1)C1COC(=O)N1	REAL250004936063	0	34	-1.0	-45.25	307.92	-2.72	-47.97
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@H]1COC(=O)N1	REAL250004936064	0	34	-1.0	-45.29	307.95	-2.71	-48.00
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936065	0	39	-1.0	-48.99	336.88	3.59	-45.40
O=C(CCOC1CC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936066	0	39	-1.0	-43.75	341.43	1.50	-42.25
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC(F)C1	REAL250004936067	0	38	-1.0	-52.94	325.73	2.56	-50.38
CCSC(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936068	0	38	-1.0	-47.81	338.51	2.58	-45.23
CC(CC(=O)[N-]S(=O)(=O)CCOCC1CC1)C(F)F	REAL250004936069	0	37	-1.0	-44.31	325.16	2.24	-42.07
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936070	0	35	-1.0	-47.52	307.42	2.14	-45.38
CC(C)CC(F)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936071	0	40	-1.0	-44.69	342.20	2.77	-41.92
C=C(Cl)CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936072	0	35	-1.0	-43.65	326.87	2.54	-41.11
CCC(CC(=O)[N-]S(=O)(=O)CCOCC1CC1)OC	REAL250004936073	0	41	-1.0	-46.76	344.23	1.87	-44.89
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936074	0	41	-1.0	-47.76	347.90	3.46	-44.30
O=C([N-]S(=O)(=O)CCOCC1CC1)C12CC(C1)CO2	REAL250004936075	0	37	-1.0	-49.78	319.69	0.63	-49.15
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1CC=CCC1	REAL250004936076	0	39	-1.0	-46.32	329.52	3.12	-43.20
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936077	0	37	-1.0	-46.13	326.17	1.83	-44.30
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936078	0	36	-1.0	-44.87	325.18	1.67	-43.20
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936079	0	38	-1.0	-39.47	333.00	2.08	-37.39
CC1(F)CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004936080	0	38	-1.0	-43.73	329.71	2.65	-41.08
CCSCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936081	0	35	-1.0	-46.76	320.06	2.01	-44.75
CC1CCC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)O1	REAL250004936082	0	39	-1.0	-50.62	332.87	1.95	-48.67
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936083	0	39	-1.0	-47.10	329.31	3.35	-43.75
CCC=CC=CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936084	0	39	-1.0	-47.95	345.38	3.49	-44.46
O=C(CC1CC=CC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936085	0	39	-1.0	-46.29	331.57	3.20	-43.09
O=C(CCCCCF)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936086	0	40	-1.0	-46.37	346.62	3.15	-43.22
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CC(=O)CO1	REAL250004936087	0	35	-1.0	-47.23	314.41	0.22	-47.01
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@]12C[C@H]1[C@H](F)C2	REAL250004936088	0	36	-1.0	-50.36	321.09	2.76	-47.60
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CCCOC1	REAL250004936089	0	37	-1.0	-47.86	320.22	0.87	-46.99
C=CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCC1	REAL250004936090	0	39	-1.0	-48.45	330.57	3.27	-45.18
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCOCC3CC3)C[C@H]12	REAL250004936091	0	39	-1.0	-48.84	334.16	3.29	-45.55
O=C([N-]S(=O)(=O)CCOCC1CC1)C1COC(=O)O1	REAL250004936092	0	33	-1.0	-46.88	304.14	1.00	-45.88
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936093	0	35	-1.0	-48.34	308.48	0.65	-47.69
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004936094	0	39	-1.0	-48.04	324.82	3.07	-44.97
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)=C1	REAL250004936095	0	37	-1.0	-53.53	330.50	1.85	-51.68
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1CC1(F)F	REAL250004936096	0	32	-1.0	-45.11	299.06	1.62	-43.49
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@H]1CC1(F)F	REAL250004936097	0	32	-1.0	-45.10	299.05	1.62	-43.48
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCOCC3CC3)C[C@@H]12	REAL250004936098	0	39	-1.0	-49.50	335.48	3.33	-46.17
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1CCC(=O)O1	REAL250004936099	0	35	-1.0	-52.62	313.87	1.84	-50.78
O=C([N-]S(=O)(=O)CCOCC1CC1)C(F)C1CCC1	REAL250004936100	0	38	-1.0	-45.18	327.78	2.73	-42.45
O=C([N-]S(=O)(=O)CCOCC1CC1)C12CC(C1)OC2	REAL250004936101	0	37	-1.0	-45.52	319.90	0.48	-45.04
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)[C@H]1C	REAL250004936102	0	38	-1.0	-48.39	326.93	2.78	-45.61
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936103	0	39	-1.0	-48.61	328.05	0.60	-48.01
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1C[C@@H]1C(F)F	REAL250004936104	0	35	-1.0	-52.09	309.20	2.29	-49.80
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936105	0	40	-1.0	-45.34	341.04	2.77	-42.57
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936106	0	34	-1.0	-50.91	310.51	2.54	-48.37
C#CCOCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936107	0	34	-1.0	-50.04	315.89	1.44	-48.60
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936108	0	34	-1.0	-48.61	308.91	2.59	-46.02
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@H]1CC(=O)N1	REAL250004936109	0	33	-1.0	-45.00	300.49	-2.60	-47.60
O=C([N-]S(=O)(=O)CCOCC1CC1)C1C2C3CC1CC32	REAL250004936110	0	40	-1.0	-49.04	333.11	3.62	-45.42
O=C(C=CC1CCC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004936111	0	39	-1.0	-47.81	337.53	3.40	-44.41
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)O1	REAL250004936112	0	34	-1.0	-47.45	312.29	-1.57	-49.02
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)C2CC2)=C1	REAL250004936113	0	30	-1.0	-59.97	277.92	4.01	-55.96
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)C2CCC2)=C1	REAL250004936114	0	33	-1.0	-60.26	291.57	4.46	-55.80
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1[N+](=O)[O-]	REAL250004936115	0	33	-1.0	-61.43	294.24	4.47	-56.96
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)C2CC2C)=C1	REAL250004936116	0	33	-1.0	-61.25	296.75	4.62	-56.63
CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1[N+](=O)[O-]	REAL250004936117	0	26	-1.0	-58.42	244.55	2.35	-56.07
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)C(C)C)=C1	REAL250004936118	0	32	-1.0	-59.04	285.41	3.83	-55.21
CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1[N+](=O)[O-]	REAL250004936119	0	32	-1.0	-58.82	286.36	3.93	-54.89
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)CC2CC2)=C1	REAL250004936120	0	33	-1.0	-59.37	295.79	4.71	-54.66
C=CCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1[N+](=O)[O-]	REAL250004936121	0	33	-1.0	-58.76	299.17	4.49	-54.27
CCC=CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1[N+](=O)[O-]	REAL250004936122	0	33	-1.0	-61.87	299.53	4.54	-57.33
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1[N+](=O)[O-]	REAL250004936123	0	33	-1.0	-62.51	295.29	4.53	-57.98
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)C2(C)CC2)=C1	REAL250004936124	0	33	-1.0	-60.02	297.61	4.69	-55.33
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004936125	0	33	-1.0	-60.63	299.31	4.69	-55.94
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)=C1	REAL250004936126	0	33	-1.0	-60.59	299.30	4.67	-55.92
CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1[N+](=O)[O-]	REAL250004936127	0	29	-1.0	-58.65	264.86	3.17	-55.48
CC1=CC=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)=C1	REAL250004936128	0	33	-1.0	-60.63	299.31	4.69	-55.94
CC1=CC([N+](=O)[O-])=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1C	REAL250004936129	0	33	-1.0	-59.70	295.62	4.56	-55.14
CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)C=C1[N+](=O)[O-]	REAL250004936130	0	29	-1.0	-58.20	261.55	2.88	-55.32
CCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)C=C1[N+](=O)[O-]	REAL250004936131	0	32	-1.0	-58.19	281.86	3.70	-54.49
O=C([N-]S(=O)(=O)CC1=CC=CC(Cl)=C1F)C1CC1	REAL250004936132	0	28	-1.0	-53.15	280.26	3.41	-49.74
CC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1F	REAL250004936133	0	24	-1.0	-50.91	249.45	1.83	-49.08
CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1F	REAL250004936134	0	30	-1.0	-51.62	290.29	3.29	-48.33
CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1F	REAL250004936135	0	30	-1.0	-51.39	291.24	3.39	-48.00
CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1F	REAL250004936136	0	27	-1.0	-51.06	269.74	2.63	-48.43
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CCOCC1	REAL250004936137	0	39	-1.0	-46.95	324.24	0.63	-46.32
O=C([N-]S(=O)(=O)CCOC1CCC1)C1=CC=CN=C1	REAL250004936138	0	34	-1.0	-47.85	303.62	1.13	-46.72
O=C([N-]S(=O)(=O)CCOC1CCC1)C1=CC=CO1	REAL250004936139	0	32	-1.0	-50.05	291.07	0.80	-49.25
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936140	0	36	-1.0	-49.95	323.60	2.18	-47.77
O=C([N-]S(=O)(=O)CCOC1CCC1)C1=CC=CC=C1	REAL250004936141	0	35	-1.0	-50.87	308.66	2.90	-47.97
CC(C)CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936142	0	37	-1.0	-45.28	309.24	1.83	-43.45
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CCCCC1	REAL250004936143	0	41	-1.0	-47.20	333.19	3.04	-44.16
CCCCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936144	0	40	-1.0	-45.56	335.51	2.83	-42.73
O=C([N-]S(=O)(=O)CCOC1CCC1)C1=CSC=C1	REAL250004936145	0	32	-1.0	-49.71	299.82	1.77	-47.94
CC1=C(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C=CO1	REAL250004936146	0	35	-1.0	-49.33	309.39	1.56	-47.77
O=C(CC1C=CCC1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936147	0	39	-1.0	-47.65	326.38	3.00	-44.65
O=C([N-]S(=O)(=O)CCOC1CCC1)C1=COC=C1	REAL250004936148	0	32	-1.0	-50.62	291.39	0.80	-49.82
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CCC1	REAL250004936149	0	35	-1.0	-47.06	297.74	1.79	-45.27
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CCCC1	REAL250004936150	0	38	-1.0	-47.12	314.07	2.37	-44.75
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936151	0	38	-1.0	-49.68	324.67	3.52	-46.16
O=C([N-]S(=O)(=O)CCOC1CCC1)C1=CC=CS1	REAL250004936152	0	32	-1.0	-48.92	299.84	1.82	-47.10
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936153	0	40	-1.0	-44.10	324.21	2.29	-41.81
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOC2CCC2)=N1	REAL250004936154	0	37	-1.0	-54.16	326.10	1.61	-52.55
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOC2CCC2)=C1	REAL250004936155	0	38	-1.0	-51.52	330.06	3.56	-47.96
CCOCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936156	0	35	-1.0	-48.28	305.60	0.72	-47.56
CC(C)=CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936157	0	35	-1.0	-47.68	300.45	1.75	-45.93
CC(C)CCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936158	0	40	-1.0	-45.73	331.58	2.56	-43.17
CN1C=C(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C=N1	REAL250004936159	0	35	-1.0	-49.51	313.06	0.59	-48.92
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CC=CCC1	REAL250004936160	0	39	-1.0	-46.62	325.03	2.93	-43.69
N#CCSCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936161	0	33	-1.0	-48.87	314.90	1.56	-47.31
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936162	0	36	-1.0	-51.22	312.72	2.75	-48.47
COC(=O)NCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936163	0	36	-1.0	-42.45	320.52	-2.41	-44.86
CSC(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936164	0	35	-1.0	-47.79	312.53	1.50	-46.29
CCSCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936165	0	38	-1.0	-43.75	337.21	2.62	-41.13
O=C([N-]S(=O)(=O)CCOC1CCC1)C1COCCO1	REAL250004936166	0	37	-1.0	-47.68	316.14	-0.23	-47.91
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936167	0	37	-1.0	-43.97	325.13	2.18	-41.79
COCCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936168	0	38	-1.0	-47.25	326.18	0.33	-46.92
CCOC(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936169	0	38	-1.0	-48.98	325.82	1.42	-47.56
CCOCCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936170	0	41	-1.0	-47.24	348.04	1.30	-45.94
CC(C)OCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936171	0	41	-1.0	-44.17	346.81	1.28	-42.89
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936172	0	36	-1.0	-55.32	314.00	1.35	-53.97
O=C(COCC1CC1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936173	0	39	-1.0	-48.76	337.27	2.30	-46.46
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C=C1	REAL250004936174	0	38	-1.0	-50.96	330.05	3.57	-47.39
O=C(CC1CCCC1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936175	0	41	-1.0	-46.46	334.21	3.09	-43.37
CC1CC1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936176	0	35	-1.0	-47.71	302.90	1.96	-45.75
CCC(CC)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936177	0	40	-1.0	-45.85	325.82	3.03	-42.82
CCCCCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936178	0	43	-1.0	-45.45	357.01	3.61	-41.84
CC(=O)NCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936179	0	38	-1.0	-52.91	331.82	-1.18	-54.09
O=C(CC1CCCO1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936180	0	39	-1.0	-51.57	327.11	1.51	-50.06
CCOC1CC1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936181	0	39	-1.0	-45.61	337.10	1.18	-44.43
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936182	0	36	-1.0	-42.27	315.04	1.49	-40.78
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936183	0	38	-1.0	-44.60	329.95	-0.98	-45.58
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC2CCC2)O1	REAL250004936184	0	35	-1.0	-50.74	312.98	1.63	-49.11
C=CCSCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936185	0	36	-1.0	-46.87	328.36	2.38	-44.49
CC1=C(C(=O)[N-]S(=O)(=O)CCOC2CCC2)OC=C1	REAL250004936186	0	35	-1.0	-50.45	308.96	1.44	-49.01
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936187	0	38	-1.0	-54.37	328.61	0.56	-53.81
CC(C)SCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936188	0	38	-1.0	-47.20	333.82	2.45	-44.75
CSCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936189	0	32	-1.0	-46.70	294.08	0.93	-45.77
CCC(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936190	0	37	-1.0	-46.36	309.69	1.80	-44.56
CSCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936191	0	35	-1.0	-43.62	315.75	1.74	-41.88
CC(C)(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936192	0	37	-1.0	-46.59	311.45	1.70	-44.89
CCCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936193	0	37	-1.0	-45.65	314.01	2.04	-43.61
O=C(CC1CC1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936194	0	35	-1.0	-46.11	301.95	2.03	-44.08
CCCSCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936195	0	38	-1.0	-46.69	337.05	2.62	-44.07
CC(=CC(=O)[N-]S(=O)(=O)CCOC1CCC1)C1CC1	REAL250004936196	0	39	-1.0	-47.74	328.61	3.20	-44.54
O=C(C=C1CCCC1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936197	0	39	-1.0	-49.43	326.45	3.08	-46.35
COC(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936198	0	35	-1.0	-48.56	303.72	0.51	-48.05
CCOC(CC)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936199	0	41	-1.0	-48.10	346.85	2.28	-45.82
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936200	0	41	-1.0	-47.16	343.68	3.30	-43.86
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936201	0	34	-1.0	-60.77	312.55	-2.40	-63.17
COC(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936202	0	35	-1.0	-48.56	303.72	0.51	-48.05
CC(CC(=O)[N-]S(=O)(=O)CCOC1CCC1)C1CC1	REAL250004936203	0	41	-1.0	-45.34	338.90	3.28	-42.06
CC(C)OCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936204	0	38	-1.0	-48.63	325.87	1.46	-47.17
C=CCCOCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936205	0	39	-1.0	-47.91	339.91	2.08	-45.83
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CNC(=O)C1	REAL250004936206	0	36	-1.0	-43.10	311.55	-1.92	-45.02
CCCOCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936207	0	38	-1.0	-48.18	327.09	1.52	-46.66
COCCCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936208	0	41	-1.0	-45.14	347.68	1.12	-44.02
CCC(OC)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936209	0	38	-1.0	-47.40	325.29	1.28	-46.12
CN1N=CC=C1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936210	0	35	-1.0	-45.63	307.58	1.07	-44.56
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936211	0	40	-1.0	-47.50	325.67	2.19	-45.31
COC(C)CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936212	0	38	-1.0	-47.50	323.83	1.05	-46.45
CCCC(C)CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936213	0	43	-1.0	-45.27	348.97	3.25	-42.02
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CCCOC1	REAL250004936214	0	39	-1.0	-45.03	324.21	0.66	-44.37
O=C([N-]S(=O)(=O)CCOC1CCC1)C1=CSC=N1	REAL250004936215	0	31	-1.0	-52.53	294.35	-0.28	-52.81
CCC=C(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936216	0	38	-1.0	-48.86	322.03	2.69	-46.17
CC1=C(C(=O)[N-]S(=O)(=O)CCOC2CCC2)N=CO1	REAL250004936217	0	34	-1.0	-51.17	303.89	-1.90	-53.07
CC1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CCCC1	REAL250004936218	0	41	-1.0	-48.18	333.40	2.89	-45.29
O=C([N-]S(=O)(=O)CCOC1CCC1)C1=COC=N1	REAL250004936219	0	31	-1.0	-51.11	285.90	-2.68	-53.79
COCC(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936220	0	38	-1.0	-44.08	324.40	0.26	-43.82
C=CCOCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936221	0	36	-1.0	-48.58	318.50	1.29	-47.29
CCCCOCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936222	0	41	-1.0	-48.06	348.59	2.30	-45.76
CSCC(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936223	0	38	-1.0	-43.99	334.17	2.29	-41.70
C=CCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936224	0	35	-1.0	-45.24	305.32	1.83	-43.41
O=C(CCC1CC1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936225	0	38	-1.0	-45.72	324.14	2.83	-42.89
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936226	0	40	-1.0	-45.70	325.59	2.32	-43.38
CC(C(=O)[N-]S(=O)(=O)CCOC1CCC1)C(C)(C)C	REAL250004936227	0	43	-1.0	-44.82	337.48	2.64	-42.18
COC(C)(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936228	0	38	-1.0	-49.91	317.47	0.91	-49.00
CCCC(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936229	0	40	-1.0	-46.45	331.19	2.55	-43.90
CC(C)(C)CCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936230	0	43	-1.0	-45.96	347.75	2.95	-43.01
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CC=CC1	REAL250004936231	0	36	-1.0	-46.54	306.55	2.27	-44.27
O=C(CC1CCOC1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936232	0	39	-1.0	-45.82	325.24	0.53	-45.29
O=C(CC1CCC1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936233	0	38	-1.0	-46.41	318.93	2.56	-43.85
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COCC(C)(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936269	0	41	-1.0	-44.66	343.05	0.90	-43.76
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CSC(C)CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936271	0	38	-1.0	-47.78	331.57	2.27	-45.51
CCC(SC)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936272	0	38	-1.0	-44.42	332.91	2.37	-42.05
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CC1CCC(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C1	REAL250004936284	0	41	-1.0	-47.21	335.71	3.01	-44.20
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CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936286	0	43	-1.0	-48.17	341.60	2.66	-45.51
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CC(=O)NCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936292	0	35	-1.0	-43.97	309.68	-1.81	-45.78
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CCC(C)CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936297	0	40	-1.0	-45.40	327.47	2.49	-42.91
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CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936317	0	38	-1.0	-38.21	323.49	1.91	-36.30
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004936318	0	41	-1.0	-45.94	334.05	0.75	-45.19
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CC(C)(C(=O)[N-]S(=O)(=O)CCOC1CCC1)C(F)F	REAL250004936324	0	37	-1.0	-43.07	321.07	1.89	-41.18
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CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004936594	0	43	-1.0	-46.62	352.15	3.13	-43.49
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004936595	0	40	-1.0	-47.08	334.64	2.66	-44.42
CSC=CC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936596	0	38	-1.0	-46.35	340.08	2.10	-44.25
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004936597	0	43	-1.0	-46.40	351.55	3.13	-43.27
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004936598	0	43	-1.0	-46.44	351.54	3.13	-43.31
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004936599	0	41	-1.0	-48.18	341.39	0.31	-47.87
CC(=O)NCC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936600	0	40	-1.0	-43.40	343.10	-1.13	-44.53
C#CCCCC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936601	0	41	-1.0	-46.50	353.20	3.26	-43.24
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004936602	0	43	-1.0	-45.14	355.35	3.20	-41.94
CCC(C)CC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936603	0	45	-1.0	-44.66	360.88	3.19	-41.47
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004936604	0	40	-1.0	-47.09	336.32	2.65	-44.44
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004936605	0	42	-1.0	-45.30	350.96	2.51	-42.79
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004936606	0	40	-1.0	-47.08	336.32	2.65	-44.43
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004936607	0	40	-1.0	-44.97	337.58	2.52	-42.45
CCC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936608	0	36	-1.0	-44.57	304.43	1.19	-43.38
CC=C(CC)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936609	0	43	-1.0	-48.65	355.82	3.26	-45.39
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936610	0	43	-1.0	-47.16	357.72	3.42	-43.74
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004936611	0	37	-1.0	-44.70	327.94	2.13	-42.57
CCC(C)=CC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936612	0	43	-1.0	-46.71	355.59	3.22	-43.49
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936613	0	43	-1.0	-45.87	353.61	2.80	-43.07
CCC1CC1C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936614	0	43	-1.0	-46.44	352.25	3.36	-43.08
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004936615	0	40	-1.0	-48.69	346.77	2.48	-46.21
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004936616	0	43	-1.0	-45.67	356.74	3.40	-42.27
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004936617	0	41	-1.0	-47.63	347.39	3.45	-44.18
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004936618	0	40	-1.0	-51.12	339.33	2.75	-48.37
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004936619	0	37	-1.0	-44.71	321.61	2.04	-42.67
COC1(C(=O)[N-]S(=O)(=O)CCOCCC(C)C)CC1	REAL250004936620	0	41	-1.0	-45.31	345.04	1.21	-44.10
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004936621	0	40	-1.0	-49.64	338.83	3.06	-46.58
CCCC=CC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936622	0	43	-1.0	-47.08	360.60	3.35	-43.73
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(C)CF	REAL250004936623	0	39	-1.0	-40.70	330.95	1.97	-38.73
COCC=CC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936624	0	41	-1.0	-48.31	351.36	0.85	-47.46
CC(C)CCOCCS(=O)(=O)[N-]C(=O)COC1CC1	REAL250004936625	0	41	-1.0	-48.64	349.37	2.20	-46.44
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004936626	0	40	-1.0	-50.19	335.59	2.56	-47.63
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004936627	0	40	-1.0	-47.40	342.91	2.78	-44.62
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004936628	0	42	-1.0	-41.08	349.85	2.48	-38.60
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004936629	0	38	-1.0	-41.71	335.92	2.41	-39.30
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004936630	0	38	-1.0	-53.70	331.91	2.24	-51.46
C=C(C)CCC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936631	0	43	-1.0	-44.72	360.38	3.19	-41.53
CC(C(=O)[N-]S(=O)(=O)CCOCCC(C)C)=C1CC1	REAL250004936632	0	41	-1.0	-48.94	349.32	3.54	-45.40
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004936633	0	40	-1.0	-46.73	337.79	2.58	-44.15
CCC(F)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936634	0	39	-1.0	-44.08	332.39	2.01	-42.07
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004936635	0	40	-1.0	-46.02	342.10	-1.98	-48.00
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1CC1F	REAL250004936636	0	37	-1.0	-42.13	321.73	2.07	-40.06
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004936637	0	41	-1.0	-47.55	349.99	3.38	-44.17
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004936638	0	40	-1.0	-47.09	336.32	2.65	-44.44
CCSCC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936639	0	40	-1.0	-46.36	348.95	2.52	-43.84
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936640	0	40	-1.0	-47.98	337.37	1.16	-46.82
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004936641	0	37	-1.0	-44.67	327.94	2.13	-42.54
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004936642	0	37	-1.0	-44.73	327.94	2.13	-42.60
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004936643	0	43	-1.0	-46.14	347.17	3.32	-42.82
C#CCOCC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936644	0	39	-1.0	-49.72	344.78	1.95	-47.77
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004936645	0	39	-1.0	-48.19	337.80	3.10	-45.09
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004936646	0	38	-1.0	-44.66	329.38	-2.09	-46.75
CC(=O)[N-]S(=O)(=O)C1=CC=CC(P(C)(C)=O)=C1	REAL250004936647	0	30	-1.0	-57.70	284.68	-0.40	-58.10
CCC(=O)[N-]S(=O)(=O)C1=CC=CC(P(C)(C)=O)=C1	REAL250004936648	0	33	-1.0	-58.15	305.00	0.43	-57.72
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004936649	0	30	-1.0	-47.48	286.45	1.20	-46.28
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004936650	0	37	-1.0	-54.64	322.96	1.62	-53.02
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004936651	0	37	-1.0	-49.19	299.61	0.41	-48.78
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C)O1	REAL250004936652	0	37	-1.0	-52.94	323.89	2.80	-50.14
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004936653	0	34	-1.0	-51.31	308.64	3.11	-48.20
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004936654	0	42	-1.0	-49.28	329.25	3.56	-45.72
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)C=C1	REAL250004936655	0	39	-1.0	-49.69	327.80	3.93	-45.76
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)N=C1	REAL250004936656	0	36	-1.0	-47.74	314.89	-0.56	-48.30
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004936657	0	40	-1.0	-51.03	315.21	3.13	-47.90
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004936658	0	33	-1.0	-47.16	293.38	2.76	-44.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004936659	0	32	-1.0	-49.86	281.95	0.92	-48.94
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004936660	0	33	-1.0	-48.03	299.58	2.39	-45.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004936661	0	30	-1.0	-52.40	269.38	0.58	-51.82
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)C=CS1	REAL250004936662	0	33	-1.0	-50.96	295.07	2.30	-48.66
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C)S1	REAL250004936663	0	33	-1.0	-52.06	299.94	2.41	-49.65
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004936664	0	34	-1.0	-52.39	301.93	1.98	-50.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)C=C1	REAL250004936665	0	37	-1.0	-52.09	316.44	2.01	-50.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004936666	0	33	-1.0	-57.13	291.53	2.77	-54.36
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004936667	0	33	-1.0	-53.55	287.03	2.69	-50.86
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004936668	0	39	-1.0	-48.64	327.79	4.07	-44.57
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004936669	0	39	-1.0	-49.52	311.52	2.84	-46.68
CCCCCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936670	0	38	-1.0	-47.84	313.81	2.62	-45.22
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004936671	0	30	-1.0	-52.37	278.96	1.58	-50.79
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004936672	0	33	-1.0	-51.65	287.72	1.39	-50.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004936673	0	37	-1.0	-50.11	304.70	2.83	-47.28
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004936674	0	30	-1.0	-52.57	269.72	0.58	-51.99
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=C1	REAL250004936675	0	37	-1.0	-55.64	317.27	2.03	-53.61
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004936676	0	34	-1.0	-47.12	307.84	3.09	-44.03
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004936677	0	36	-1.0	-49.44	292.40	2.17	-47.27
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C	REAL250004936678	0	36	-1.0	-52.08	302.98	3.36	-48.72
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=C1C	REAL250004936679	0	39	-1.0	-52.61	324.41	4.03	-48.58
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=C1	REAL250004936680	0	39	-1.0	-54.26	329.78	4.01	-50.25
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004936681	0	42	-1.0	-48.53	332.08	3.65	-44.88
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004936682	0	33	-1.0	-50.93	293.39	2.76	-48.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004936683	0	30	-1.0	-51.17	278.16	1.62	-49.55
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004936684	0	38	-1.0	-46.63	299.58	2.17	-44.46
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=C1	REAL250004936685	0	36	-1.0	-52.23	306.88	0.85	-51.38
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=N1	REAL250004936686	0	35	-1.0	-56.71	304.42	1.40	-55.31
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)C=C1	REAL250004936687	0	39	-1.0	-52.75	329.86	4.13	-48.62
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1C	REAL250004936688	0	39	-1.0	-52.24	324.41	4.04	-48.20
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1	REAL250004936689	0	36	-1.0	-53.80	308.38	3.36	-50.44
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=C1	REAL250004936690	0	39	-1.0	-54.40	325.35	3.90	-50.50
CCOCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936691	0	33	-1.0	-50.38	283.89	0.64	-49.74
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004936692	0	38	-1.0	-48.01	309.88	2.36	-45.65
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004936693	0	33	-1.0	-51.60	291.38	0.36	-51.24
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004936694	0	37	-1.0	-48.95	303.37	2.72	-46.23
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=C1	REAL250004936695	0	36	-1.0	-52.09	309.60	2.21	-49.88
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1C	REAL250004936696	0	39	-1.0	-49.73	326.11	3.76	-45.97
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004936697	0	36	-1.0	-58.46	313.53	1.90	-56.56
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004936698	0	31	-1.0	-50.85	293.19	1.36	-49.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004936699	0	34	-1.0	-53.74	291.88	2.57	-51.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CNC(=O)OC	REAL250004936700	0	34	-1.0	-44.38	298.82	-2.61	-46.99
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)SC	REAL250004936701	0	33	-1.0	-50.06	290.93	1.31	-48.75
CCSCCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936702	0	36	-1.0	-45.98	315.52	2.42	-43.56
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)O1	REAL250004936703	0	36	-1.0	-53.40	313.61	2.22	-51.18
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004936704	0	36	-1.0	-47.04	312.27	1.53	-45.51
CCC1=NNC(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)=C1	REAL250004936705	0	36	-1.0	-46.56	311.47	0.29	-46.27
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004936706	0	40	-1.0	-50.39	327.31	1.39	-49.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004936707	0	35	-1.0	-49.52	294.44	-0.32	-49.84
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004936708	0	35	-1.0	-46.26	303.43	1.98	-44.28
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCOC	REAL250004936709	0	36	-1.0	-49.49	304.49	0.13	-49.36
CCOC(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936710	0	36	-1.0	-51.04	303.88	1.37	-49.67
CCOCCCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936711	0	39	-1.0	-49.45	326.34	1.10	-48.35
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004936712	0	39	-1.0	-46.32	325.12	1.08	-45.24
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CN(C)C(=O)OC	REAL250004936713	0	37	-1.0	-53.63	319.83	0.29	-53.34
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004936714	0	34	-1.0	-57.60	292.33	1.15	-56.45
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004936715	0	37	-1.0	-49.03	318.90	1.41	-47.62
CCN(C1CC1)S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004936716	0	37	-1.0	-50.90	315.59	2.22	-48.68
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=C1	REAL250004936717	0	36	-1.0	-53.24	308.38	3.37	-49.87
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004936718	0	39	-1.0	-49.29	312.60	2.93	-46.36
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(C)=C1C	REAL250004936719	0	39	-1.0	-52.77	319.83	3.90	-48.87
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004936720	0	33	-1.0	-47.71	296.38	2.21	-45.50
CCCCC(CC)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936721	0	44	-1.0	-47.81	346.84	4.40	-43.41
CCC(CC)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936722	0	38	-1.0	-47.83	301.09	2.71	-45.12
CCCCCCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936723	0	41	-1.0	-47.67	335.31	3.40	-44.27
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCNC(C)=O	REAL250004936724	0	36	-1.0	-55.23	310.11	-1.38	-56.61
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004936725	0	37	-1.0	-53.98	305.44	1.36	-52.62
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CSCCOC	REAL250004936726	0	37	-1.0	-47.42	327.52	0.69	-46.73
CCOC1CC1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936727	0	37	-1.0	-48.02	312.47	0.96	-47.06
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004936728	0	34	-1.0	-44.06	293.33	1.34	-42.72
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936729	0	37	-1.0	-44.06	312.16	2.04	-42.02
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)NC(C)=O	REAL250004936730	0	36	-1.0	-46.60	308.25	-1.19	-47.79
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004936731	0	33	-1.0	-53.58	292.13	1.44	-52.14
C=CCSCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936732	0	34	-1.0	-49.01	306.65	2.18	-46.83
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004936733	0	33	-1.0	-52.92	287.29	1.27	-51.65
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N1C	REAL250004936734	0	37	-1.0	-53.72	310.24	3.00	-50.72
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004936735	0	37	-1.0	-46.83	319.96	1.06	-45.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C(C)=C1	REAL250004936736	0	40	-1.0	-58.99	331.37	3.17	-55.82
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004936737	0	36	-1.0	-48.44	311.56	2.20	-46.24
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)ON=C1C	REAL250004936738	0	35	-1.0	-47.72	308.90	1.46	-46.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004936739	0	40	-1.0	-51.12	328.86	2.69	-48.43
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936740	0	39	-1.0	-46.30	328.84	-0.38	-46.68
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004936741	0	36	-1.0	-47.84	311.75	1.26	-46.58
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CN(C)C(C)=O	REAL250004936742	0	36	-1.0	-56.80	306.36	0.35	-56.45
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004936743	0	36	-1.0	-49.41	312.12	2.25	-47.16
CCCCSCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936744	0	39	-1.0	-48.54	336.84	3.20	-45.34
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CSC	REAL250004936745	0	30	-1.0	-48.81	272.38	0.72	-48.09
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCSC	REAL250004936746	0	33	-1.0	-45.86	294.05	1.53	-44.33
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004936747	0	39	-1.0	-49.86	328.71	2.73	-47.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC	REAL250004936748	0	37	-1.0	-58.68	314.30	3.26	-55.42
CCCCCCCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936749	0	44	-1.0	-47.59	356.81	4.18	-43.41
CCCSCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936750	0	36	-1.0	-48.83	315.34	2.42	-46.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004936751	0	37	-1.0	-50.70	306.30	3.04	-47.66
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC(OC)=C1	REAL250004936752	0	36	-1.0	-49.78	314.33	-0.60	-50.38
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004936753	0	41	-1.0	-50.94	330.34	4.21	-46.73
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004936754	0	37	-1.0	-52.34	305.58	2.94	-49.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004936755	0	33	-1.0	-50.55	282.26	0.39	-50.16
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C)=NN1C	REAL250004936756	0	36	-1.0	-48.00	307.85	1.42	-46.58
CCOC(CC)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936757	0	39	-1.0	-51.57	320.59	1.99	-49.58
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)OCC(C)C	REAL250004936758	0	42	-1.0	-51.41	345.48	2.85	-48.56
CCCC(C)=CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936759	0	39	-1.0	-49.67	321.99	3.15	-46.52
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004936760	0	32	-1.0	-62.90	290.85	-2.66	-65.56
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004936761	0	40	-1.0	-51.79	335.62	2.94	-48.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004936762	0	33	-1.0	-50.55	282.26	0.39	-50.16
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004936763	0	39	-1.0	-47.80	317.23	3.12	-44.68
CCN(C1CC1)S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004936764	0	36	-1.0	-50.70	304.16	1.38	-49.32
C=CCCOCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936765	0	37	-1.0	-49.99	318.20	2.01	-47.98
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C)NC1=O	REAL250004936766	0	36	-1.0	-66.90	311.15	0.52	-66.38
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCOCCOC	REAL250004936767	0	40	-1.0	-48.03	338.47	-0.41	-48.44
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004936768	0	34	-1.0	-44.88	289.89	-2.12	-47.00
CCCOCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936769	0	36	-1.0	-50.26	305.39	1.44	-48.82
CCCCOC(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936770	0	42	-1.0	-50.85	346.88	2.94	-47.91
CCN(C1CC1)S(=O)(=O)[N-]C(=O)COCCC(C)C	REAL250004936771	0	42	-1.0	-50.03	344.46	2.73	-47.30
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCOC	REAL250004936772	0	39	-1.0	-47.34	325.99	0.91	-46.43
C=CCCOC(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936773	0	40	-1.0	-50.85	338.19	2.72	-48.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(C)S1	REAL250004936774	0	32	-1.0	-50.38	295.07	0.46	-49.92
CCC(OC)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936775	0	36	-1.0	-49.66	303.41	1.23	-48.43
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004936776	0	33	-1.0	-47.15	285.91	0.84	-46.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004936777	0	36	-1.0	-51.48	309.21	1.05	-50.43
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=CC(C)=C1	REAL250004936778	0	39	-1.0	-50.00	327.80	3.92	-46.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)CC	REAL250004936779	0	38	-1.0	-49.65	303.97	1.98	-47.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004936780	0	42	-1.0	-49.58	322.65	3.32	-46.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004936781	0	36	-1.0	-49.85	302.13	0.92	-48.93
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004936782	0	40	-1.0	-48.30	316.37	0.83	-47.47
CCCC(C)CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936783	0	41	-1.0	-47.73	327.27	3.08	-44.65
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004936784	0	44	-1.0	-48.11	344.57	3.59	-44.52
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004936785	0	37	-1.0	-47.12	302.52	0.44	-46.68
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004936786	0	29	-1.0	-55.00	269.73	-0.52	-55.52
CCC=C(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936787	0	36	-1.0	-51.18	300.33	2.48	-48.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004936788	0	32	-1.0	-53.62	282.19	-2.08	-55.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004936789	0	39	-1.0	-50.48	311.26	2.74	-47.74
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004936790	0	36	-1.0	-69.60	309.92	1.82	-67.78
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004936791	0	29	-1.0	-53.50	264.23	-2.90	-56.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCNC(=O)OC	REAL250004936792	0	37	-1.0	-50.67	320.95	-1.98	-52.65
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004936793	0	40	-1.0	-49.23	325.24	3.50	-45.73
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004936794	0	44	-1.0	-48.23	347.55	3.53	-44.70
CCC(CC(=O)[N-]S(=O)(=O)N(CC)C1CC1)C(C)C	REAL250004936795	0	44	-1.0	-47.44	335.66	3.40	-44.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)COC	REAL250004936796	0	36	-1.0	-46.17	302.70	0.05	-46.12
C=CCOCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936797	0	34	-1.0	-50.60	296.80	1.21	-49.39
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C	REAL250004936798	0	36	-1.0	-52.66	309.51	0.97	-51.69
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(CC)N=C1	REAL250004936799	0	36	-1.0	-51.63	312.90	1.24	-50.39
CCCCOCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936800	0	39	-1.0	-50.11	326.89	2.22	-47.89
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004936801	0	40	-1.0	-47.65	317.30	1.16	-46.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)CSC	REAL250004936802	0	36	-1.0	-46.19	312.46	2.09	-44.10
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004936803	0	37	-1.0	-51.14	314.38	3.83	-47.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004936804	0	42	-1.0	-50.04	325.82	3.27	-46.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004936805	0	36	-1.0	-48.30	302.49	2.63	-45.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004936806	0	38	-1.0	-48.00	303.89	2.15	-45.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004936807	0	37	-1.0	-46.55	310.88	2.57	-43.98
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004936808	0	41	-1.0	-47.30	312.85	2.51	-44.79
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004936809	0	36	-1.0	-51.92	295.76	0.82	-51.10
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004936810	0	38	-1.0	-46.64	302.97	0.62	-46.02
CCCC(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936811	0	38	-1.0	-48.77	309.49	2.35	-46.42
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)N=N1	REAL250004936812	0	35	-1.0	-54.58	302.90	-0.61	-55.19
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004936813	0	41	-1.0	-48.33	326.05	2.75	-45.58
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004936814	0	34	-1.0	-49.21	285.68	2.11	-47.10
CCC1=C(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)N=CO1	REAL250004936815	0	35	-1.0	-54.14	303.72	-1.29	-55.43
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCSC	REAL250004936816	0	39	-1.0	-47.05	337.05	3.08	-43.97
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004936817	0	37	-1.0	-48.24	304.28	0.40	-47.84
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004936818	0	42	-1.0	-50.46	325.85	3.29	-47.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004936819	0	36	-1.0	-51.81	310.22	2.50	-49.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004936820	0	36	-1.0	-48.81	297.25	2.36	-46.45
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)CC	REAL250004936821	0	41	-1.0	-46.65	316.74	2.67	-43.98
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1C	REAL250004936822	0	35	-1.0	-49.38	298.20	1.59	-47.79
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004936823	0	42	-1.0	-49.41	331.04	3.47	-45.94
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CC)CC1	REAL250004936824	0	36	-1.0	-51.35	304.68	2.39	-48.96
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CSC=C1C	REAL250004936825	0	33	-1.0	-51.19	295.01	2.23	-48.96
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004936826	0	31	-1.0	-44.93	299.75	2.19	-42.74
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C)O1	REAL250004936827	0	36	-1.0	-54.26	310.02	2.12	-52.14
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004936828	0	39	-1.0	-48.33	316.11	3.12	-45.21
C=CCOCCCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936829	0	40	-1.0	-49.52	339.25	1.67	-47.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004936830	0	32	-1.0	-50.43	274.14	0.15	-50.28
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004936831	0	32	-1.0	-42.82	288.95	1.45	-41.37
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004936832	0	36	-1.0	-49.61	300.01	2.43	-47.18
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004936833	0	36	-1.0	-49.07	311.47	2.03	-47.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004936834	0	44	-1.0	-50.05	338.41	3.25	-46.80
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1C	REAL250004936835	0	35	-1.0	-55.41	298.86	1.47	-53.94
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CC)CCC1	REAL250004936836	0	39	-1.0	-51.62	315.09	2.71	-48.91
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004936837	0	42	-1.0	-50.38	326.45	3.25	-47.13
CCOCCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936838	0	36	-1.0	-46.04	304.84	0.33	-45.71
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004936839	0	40	-1.0	-49.23	324.77	1.08	-48.15
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004936840	0	31	-1.0	-48.36	299.10	2.00	-46.36
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004936841	0	36	-1.0	-50.58	295.24	2.14	-48.44
C=CCCCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936842	0	36	-1.0	-47.84	305.13	2.40	-45.44
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(OC)=N1	REAL250004936843	0	36	-1.0	-53.51	315.00	-0.69	-54.20
CCN(C1CC1)S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004936844	0	38	-1.0	-49.95	319.32	0.08	-49.87
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004936845	0	40	-1.0	-51.45	323.16	3.63	-47.82
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004936846	0	33	-1.0	-43.80	289.32	1.75	-42.05
CCCC1(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)CC1	REAL250004936847	0	39	-1.0	-51.83	326.18	3.16	-48.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(CC)(CC)CC	REAL250004936848	0	44	-1.0	-51.47	335.84	2.93	-48.54
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004936849	0	34	-1.0	-52.38	287.44	2.18	-50.20
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004936850	0	34	-1.0	-58.33	296.97	2.23	-56.10
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004936851	0	34	-1.0	-51.87	288.50	2.29	-49.58
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004936852	0	40	-1.0	-52.13	323.46	2.22	-49.91
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004936853	0	37	-1.0	-51.88	301.10	0.44	-51.44
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CC)COC1	REAL250004936854	0	37	-1.0	-51.22	303.00	0.10	-51.12
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)COC	REAL250004936855	0	39	-1.0	-48.84	320.48	0.78	-48.06
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004936856	0	35	-1.0	-49.22	301.22	1.47	-47.75
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936857	0	39	-1.0	-51.79	321.51	4.11	-47.68
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004936858	0	37	-1.0	-48.68	305.39	-1.17	-49.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004936859	0	35	-1.0	-49.33	298.22	1.55	-47.78
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC1(C)CC	REAL250004936860	0	39	-1.0	-49.74	313.50	2.94	-46.80
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004936861	0	37	-1.0	-51.32	307.98	3.05	-48.27
CCC(CC)CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936862	0	41	-1.0	-48.51	323.80	2.93	-45.58
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004936863	0	32	-1.0	-45.30	288.37	0.96	-44.34
CCCC1(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)CCC1	REAL250004936864	0	42	-1.0	-52.13	334.76	3.34	-48.79
CCC(=CC(=O)[N-]S(=O)(=O)N(CC)C1CC1)CC	REAL250004936865	0	39	-1.0	-49.74	319.08	3.09	-46.65
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CC(C)=C1	REAL250004936866	0	35	-1.0	-50.27	303.40	1.54	-48.73
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004936867	0	42	-1.0	-48.73	333.09	3.55	-45.18
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004936868	0	40	-1.0	-51.56	322.66	3.52	-48.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004936869	0	39	-1.0	-51.50	314.30	2.82	-48.68
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004936870	0	34	-1.0	-44.51	289.22	1.87	-42.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004936871	0	35	-1.0	-51.92	304.75	1.50	-50.42
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004936871	1	35	-1.0	-54.06	305.42	1.10	-52.96
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004936872	0	36	-1.0	-49.42	296.78	2.22	-47.20
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)O1	REAL250004936873	0	36	-1.0	-54.18	310.91	2.01	-52.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)CC(=O)OC	REAL250004936874	0	38	-1.0	-45.97	321.12	1.60	-44.37
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936875	0	40	-1.0	-47.75	330.35	3.93	-43.82
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CSC	REAL250004936876	0	31	-1.0	-49.24	284.97	1.21	-48.03
CCC1CCC(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)O1	REAL250004936877	0	40	-1.0	-53.07	327.63	2.49	-50.58
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CC)CCCC1	REAL250004936878	0	42	-1.0	-49.22	325.01	4.00	-45.22
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936879	0	38	-1.0	-55.45	316.79	2.17	-53.28
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004936880	0	40	-1.0	-49.40	332.13	3.95	-45.45
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004936881	0	36	-1.0	-49.86	296.51	2.29	-47.57
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C=N1	REAL250004936882	0	35	-1.0	-55.88	301.30	1.41	-54.47
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)O1	REAL250004936883	0	36	-1.0	-51.24	312.02	2.24	-49.00
CCCC(C(=O)[N-]S(=O)(=O)N(CC)C1CC1)C(C)C	REAL250004936884	0	44	-1.0	-47.88	339.13	4.11	-43.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CN1C(C)C	REAL250004936885	0	40	-1.0	-53.62	331.55	4.02	-49.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1OC	REAL250004936886	0	36	-1.0	-56.29	311.99	0.66	-55.63
CCCC(CCC)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936887	0	44	-1.0	-48.03	346.84	4.38	-43.65
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004936888	0	32	-1.0	-50.95	294.22	1.99	-48.96
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)COC	REAL250004936889	0	39	-1.0	-46.75	321.35	0.69	-46.06
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004936890	0	33	-1.0	-50.44	290.14	1.41	-49.03
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)SC	REAL250004936891	0	36	-1.0	-50.23	309.88	2.11	-48.12
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CCOC)CC1	REAL250004936892	0	40	-1.0	-51.72	333.06	1.17	-50.55
CCC(SC)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936893	0	36	-1.0	-51.11	310.66	1.96	-49.15
CCN(C1CC1)S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004936894	0	40	-1.0	-52.28	326.56	2.45	-49.83
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004936895	0	37	-1.0	-52.26	303.61	1.68	-50.58
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004936896	0	37	-1.0	-51.96	303.68	2.85	-49.11
CCC(C)OCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936897	0	39	-1.0	-51.06	324.93	2.18	-48.88
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004936898	0	36	-1.0	-49.86	296.52	2.29	-47.57
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004936899	0	40	-1.0	-51.87	317.92	3.10	-48.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004936900	0	37	-1.0	-51.83	312.36	2.58	-49.25
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004936901	0	34	-1.0	-45.66	286.50	-0.58	-46.24
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004936902	0	39	-1.0	-50.28	313.35	2.77	-47.51
CCN(C1CC1)S(=O)(=O)[N-]C(=O)COCCCOC	REAL250004936903	0	40	-1.0	-51.78	339.06	0.51	-51.27
CCN(C1CC1)S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004936904	0	39	-1.0	-51.34	318.19	1.77	-49.57
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)CCCOC	REAL250004936905	0	42	-1.0	-47.97	343.16	1.42	-46.55
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC(C)=C1	REAL250004936906	0	36	-1.0	-56.58	314.23	0.20	-56.38
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)SC	REAL250004936907	0	39	-1.0	-49.41	331.79	2.84	-46.57
C#CCCCCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936908	0	37	-1.0	-47.83	319.59	3.14	-44.69
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(COC)CC1	REAL250004936909	0	37	-1.0	-53.04	310.43	1.52	-51.52
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1C	REAL250004936910	0	37	-1.0	-45.10	315.18	1.30	-43.80
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004936911	0	32	-1.0	-49.56	282.05	-2.10	-51.66
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C)O1	REAL250004936912	0	35	-1.0	-50.90	304.87	-1.33	-52.23
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004936913	0	29	-1.0	-41.79	281.14	1.45	-40.34
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004936914	0	38	-1.0	-48.42	322.63	2.29	-46.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](C)NC(=O)OC	REAL250004936915	0	37	-1.0	-45.46	320.22	-1.68	-47.14
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)=C1CCCC1	REAL250004936916	0	40	-1.0	-53.30	323.48	3.70	-49.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004936917	0	38	-1.0	-47.31	325.60	2.32	-44.99
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004936918	0	38	-1.0	-51.35	324.93	2.31	-49.04
C#CCOCCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936919	0	35	-1.0	-46.78	310.63	0.88	-45.90
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936920	0	44	-1.0	-49.22	336.18	3.27	-45.95
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004936921	0	40	-1.0	-49.69	323.80	1.19	-48.50
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004936922	0	39	-1.0	-49.54	313.94	2.79	-46.75
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004936923	0	33	-1.0	-48.14	294.45	1.30	-46.84
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004936924	0	31	-1.0	-44.71	276.86	0.70	-44.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(CC)CC	REAL250004936925	0	41	-1.0	-50.62	319.91	2.45	-48.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004936926	0	38	-1.0	-47.79	309.15	1.00	-46.79
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004936927	0	35	-1.0	-51.10	294.10	0.49	-50.61
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C(=O)OC)CC1	REAL250004936928	0	36	-1.0	-47.99	312.38	2.01	-45.98
CC#CCCCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936929	0	37	-1.0	-50.29	319.92	3.32	-46.97
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004936930	0	37	-1.0	-46.55	302.90	0.07	-46.48
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004936931	0	37	-1.0	-49.55	302.93	2.74	-46.81
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004936932	0	39	-1.0	-48.10	312.88	-1.73	-49.83
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(OC)CCC1	REAL250004936933	0	37	-1.0	-49.47	305.25	0.41	-49.06
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004936934	0	33	-1.0	-46.04	287.69	-2.01	-48.05
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CSN=C1C	REAL250004936935	0	32	-1.0	-44.82	289.05	0.86	-43.96
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004936936	0	39	-1.0	-48.45	315.98	-2.02	-50.47
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004936937	0	40	-1.0	-52.34	317.56	0.97	-51.37
C#CCCCCCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936938	0	40	-1.0	-49.39	341.09	3.92	-45.47
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004936939	0	42	-1.0	-49.79	330.60	3.31	-46.48
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)OC	REAL250004936940	0	39	-1.0	-49.24	324.03	0.90	-48.34
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](C)C1=CC=CC=C1	REAL250004936941	0	39	-1.0	-49.97	326.26	3.80	-46.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](C)C1=CC=CC=C1	REAL250004936942	0	39	-1.0	-50.00	326.28	3.80	-46.20
CCC(C)C(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936943	0	41	-1.0	-48.67	322.07	2.78	-45.89
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCOC(C)C	REAL250004936944	0	42	-1.0	-49.54	346.61	1.84	-47.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004936945	0	37	-1.0	-50.04	313.20	0.64	-49.40
C=CCC1(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)CCC1	REAL250004936946	0	40	-1.0	-50.13	326.67	3.23	-46.90
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(OC)CCC1	REAL250004936947	0	40	-1.0	-52.24	324.66	2.26	-49.98
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004936948	0	40	-1.0	-51.73	316.70	2.00	-49.73
C#CCCCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936949	0	34	-1.0	-49.41	298.10	2.36	-47.05
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004936950	0	38	-1.0	-51.35	324.93	2.31	-49.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004936951	0	36	-1.0	-48.13	300.32	2.32	-45.81
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004936952	0	37	-1.0	-49.18	319.97	2.11	-47.07
CCC(C)CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936953	0	38	-1.0	-47.76	305.77	2.33	-45.43
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004936954	0	42	-1.0	-50.38	325.85	3.21	-47.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004936955	0	35	-1.0	-52.94	301.44	1.66	-51.28
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CN(C(C)=O)C1	REAL250004936956	0	37	-1.0	-48.97	317.34	0.07	-48.90
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004936957	0	33	-1.0	-52.95	288.66	1.39	-51.56
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004936958	0	33	-1.0	-56.23	288.47	-0.27	-56.50
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004936959	0	42	-1.0	-50.74	329.34	3.23	-47.51
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004936960	0	37	-1.0	-46.32	304.26	0.38	-45.94
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004936961	0	35	-1.0	-48.35	296.58	1.60	-46.75
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC	REAL250004936962	0	36	-1.0	-47.48	305.19	1.61	-45.87
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004936963	0	40	-1.0	-52.94	317.99	3.48	-49.46
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004936964	0	33	-1.0	-49.60	287.13	1.22	-48.38
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004936965	0	35	-1.0	-47.37	305.55	0.03	-47.34
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(OC)C(C)C	REAL250004936966	0	39	-1.0	-50.58	312.97	2.01	-48.57
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004936967	0	37	-1.0	-56.63	311.36	0.24	-56.39
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004936968	0	42	-1.0	-50.76	328.54	3.17	-47.59
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004936969	0	37	-1.0	-50.88	309.27	-1.61	-52.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004936970	0	36	-1.0	-48.61	299.45	2.24	-46.37
CCC1=NC(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)=CO1	REAL250004936971	0	35	-1.0	-53.36	307.68	-1.39	-54.75
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004936972	0	40	-1.0	-50.45	321.47	3.46	-46.99
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC(C)=O	REAL250004936973	0	37	-1.0	-56.98	315.52	1.75	-55.23
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004936974	0	42	-1.0	-49.27	333.46	3.52	-45.75
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)C1=CC=CC=C1	REAL250004936975	0	39	-1.0	-50.07	323.32	3.79	-46.28
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004936976	0	31	-1.0	-49.81	277.79	0.59	-49.22
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C)=N1	REAL250004936977	0	38	-1.0	-57.16	325.90	2.06	-55.10
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004936978	0	36	-1.0	-51.10	299.41	2.27	-48.83
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004936979	0	33	-1.0	-47.93	282.50	1.61	-46.32
CCOCC1(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)CC1	REAL250004936980	0	40	-1.0	-54.02	330.27	2.37	-51.65
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004936981	0	40	-1.0	-50.90	316.54	2.57	-48.33
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936982	0	44	-1.0	-50.89	338.47	3.21	-47.68
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004936983	0	33	-1.0	-49.19	292.53	1.97	-47.22
CCCCC(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004936984	0	41	-1.0	-48.74	330.99	3.13	-45.61
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004936985	0	32	-1.0	-43.20	280.94	-0.57	-43.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004936986	0	40	-1.0	-48.42	314.15	0.96	-47.46
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)OC	REAL250004936987	0	39	-1.0	-51.15	311.86	1.57	-49.58
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004936988	0	29	-1.0	-51.53	274.24	-0.34	-51.87
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C#N)=C1	REAL250004936989	0	34	-1.0	-43.27	308.39	1.91	-41.36
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004936990	0	36	-1.0	-40.28	301.79	1.80	-38.48
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(CC)OC	REAL250004936991	0	39	-1.0	-48.36	312.35	0.55	-47.81
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004936992	0	36	-1.0	-49.41	302.29	2.32	-47.09
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004936993	0	43	-1.0	-49.87	335.53	1.10	-48.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004936993	1	44	0.0	-42.38	335.61	3.10	-39.28
CCC1=C(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)C=CO1	REAL250004936994	0	36	-1.0	-52.20	309.18	2.16	-50.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004936995	0	40	-1.0	-49.89	320.16	1.19	-48.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004936996	0	37	-1.0	-50.05	319.79	0.45	-49.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)N(C)C=C1	REAL250004936997	0	37	-1.0	-58.26	311.34	2.66	-55.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004936998	0	40	-1.0	-48.92	319.18	0.99	-47.93
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NSC(C)=C1	REAL250004936999	0	32	-1.0	-53.95	293.91	0.83	-53.12
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)=C1	REAL250004937000	0	38	-1.0	-50.07	324.88	2.31	-47.76
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004937001	0	36	-1.0	-53.84	317.68	-0.58	-54.42
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(SC)CCC1	REAL250004937002	0	37	-1.0	-48.49	318.63	2.66	-45.83
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004937003	0	32	-1.0	-46.94	283.47	1.33	-45.61
CC=C(CC)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937004	0	36	-1.0	-51.66	300.73	2.36	-49.30
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004937005	0	38	-1.0	-50.18	314.64	0.71	-49.47
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004937006	0	35	-1.0	-51.27	297.28	-0.17	-51.44
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(OC)C1CC1	REAL250004937007	0	37	-1.0	-50.46	311.93	2.15	-48.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC(C)=C1	REAL250004937008	0	35	-1.0	-49.00	303.75	1.52	-47.48
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004937009	0	35	-1.0	-44.96	299.37	1.68	-43.28
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004937010	0	34	-1.0	-50.07	309.75	0.48	-49.59
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(OC)CCCC1	REAL250004937011	0	40	-1.0	-49.90	320.10	1.12	-48.78
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004937012	0	38	-1.0	-57.11	328.02	3.50	-53.61
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937013	0	42	-1.0	-49.33	333.98	2.93	-46.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004937014	0	37	-1.0	-48.11	303.66	0.35	-47.76
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004937015	0	30	-1.0	-50.42	284.39	1.17	-49.25
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(SC)CC1	REAL250004937016	0	34	-1.0	-48.27	304.75	2.29	-45.98
CCC(C)CCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937017	0	41	-1.0	-48.10	328.11	3.01	-45.09
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004937018	0	37	-1.0	-55.76	314.80	2.50	-53.26
CCC1OCCC1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937019	0	40	-1.0	-47.02	327.61	1.24	-45.78
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004937020	0	37	-1.0	-48.91	308.91	0.31	-48.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004937021	0	39	-1.0	-49.92	313.40	2.66	-47.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CSC(C)=C1	REAL250004937022	0	33	-1.0	-52.70	300.00	2.35	-50.35
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)C(C)=CO1	REAL250004937023	0	36	-1.0	-53.62	309.47	1.97	-51.65
CCN(C1CC1)S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004937024	0	30	-1.0	-48.28	273.64	0.03	-48.25
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(COC)CCC1	REAL250004937025	0	40	-1.0	-53.06	326.38	1.75	-51.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004937026	0	32	-1.0	-51.10	285.72	-1.28	-52.38
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1C	REAL250004937027	0	36	-1.0	-54.66	314.07	2.03	-52.63
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)CSC	REAL250004937028	0	39	-1.0	-46.74	329.53	2.53	-44.21
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004937029	0	40	-1.0	-49.19	319.71	3.08	-46.11
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)SC=C1	REAL250004937030	0	33	-1.0	-50.99	295.07	2.31	-48.68
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004937031	0	40	-1.0	-48.58	322.75	3.68	-44.90
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004937032	0	37	-1.0	-46.32	317.43	2.08	-44.24
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937033	0	36	-1.0	-50.55	302.69	2.52	-48.03
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004937034	0	30	-1.0	-47.69	272.89	1.23	-46.46
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004937035	0	42	-1.0	-50.72	328.40	3.19	-47.53
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004937036	0	30	-1.0	-46.83	285.53	1.13	-45.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004937037	0	42	-1.0	-50.71	341.69	3.82	-46.89
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937038	0	38	-1.0	-48.43	317.50	0.93	-47.50
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004937039	0	41	-1.0	-48.09	331.38	3.13	-44.96
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004937040	0	31	-1.0	-48.52	299.59	2.12	-46.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004937041	0	29	-1.0	-53.24	269.00	0.00	-53.24
CCC1CCCC1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937042	0	42	-1.0	-51.00	328.62	3.35	-47.65
C#CCOC(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937043	0	35	-1.0	-52.93	309.66	1.91	-51.02
CCC(C)=CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937044	0	36	-1.0	-49.90	300.49	2.37	-47.53
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004937045	0	38	-1.0	-51.45	319.06	0.99	-50.46
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004937046	0	37	-1.0	-62.00	314.66	1.18	-60.82
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004937047	0	42	-1.0	-51.04	325.85	3.52	-47.52
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)NC(C#N)=C1	REAL250004937048	0	35	-1.0	-48.39	312.46	1.32	-47.07
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004937049	0	37	-1.0	-55.22	315.11	1.16	-54.06
C=CC(C)(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937050	0	36	-1.0	-48.51	298.51	1.89	-46.62
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004937051	0	38	-1.0	-55.23	312.78	2.10	-53.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004937052	0	34	-1.0	-49.52	304.51	2.44	-47.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004937053	0	37	-1.0	-50.88	313.57	3.32	-47.56
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(CC)N=C1	REAL250004937054	0	35	-1.0	-51.26	307.54	-0.44	-51.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCNC(=O)NC	REAL250004937055	0	38	-1.0	-55.36	324.98	-2.74	-58.10
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937056	0	39	-1.0	-49.35	318.91	2.58	-46.77
CCC1CC1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937057	0	36	-1.0	-49.60	294.21	2.51	-47.09
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004937058	0	35	-1.0	-53.61	297.41	1.74	-51.87
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=NN1CC	REAL250004937059	0	35	-1.0	-43.60	300.64	0.22	-43.38
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004937060	0	33	-1.0	-51.46	291.67	1.58	-49.88
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004937061	0	37	-1.0	-49.88	311.60	3.01	-46.87
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004937062	0	34	-1.0	-56.11	297.32	1.92	-54.19
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C)=CS1	REAL250004937063	0	33	-1.0	-51.47	299.79	2.28	-49.19
CCCC(OC)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937064	0	39	-1.0	-49.80	324.91	2.00	-47.80
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004937065	0	33	-1.0	-59.51	287.87	0.32	-59.19
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004937066	0	36	-1.0	-55.84	313.98	-0.51	-56.35
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004937067	0	30	-1.0	-55.19	283.24	1.67	-53.52
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)C(C)COC	REAL250004937068	0	42	-1.0	-49.18	336.61	1.24	-47.94
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937069	0	39	-1.0	-50.12	324.11	3.29	-46.83
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004937070	0	29	-1.0	-49.35	273.10	-0.25	-49.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(OC)C1CC1	REAL250004937071	0	40	-1.0	-48.35	322.05	2.13	-46.22
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)OC(C)=N1	REAL250004937072	0	35	-1.0	-54.54	305.01	-1.31	-55.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004937073	0	39	-1.0	-48.36	324.01	3.41	-44.95
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004937074	0	37	-1.0	-53.41	320.78	1.28	-52.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004937075	0	42	-1.0	-46.79	326.27	3.44	-43.35
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004937076	0	36	-1.0	-51.75	313.63	-0.45	-52.20
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004937077	0	39	-1.0	-48.63	316.02	2.82	-45.81
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004937078	0	33	-1.0	-53.00	303.78	1.09	-51.91
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004937079	0	37	-1.0	-46.70	311.29	2.57	-44.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004937080	0	36	-1.0	-48.56	299.59	2.47	-46.09
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004937081	0	32	-1.0	-54.07	287.14	-1.10	-55.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004937082	0	36	-1.0	-48.08	315.18	2.22	-45.86
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004937083	0	33	-1.0	-51.18	286.09	2.20	-48.98
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=C(C)N=C1	REAL250004937084	0	38	-1.0	-49.93	322.84	2.08	-47.85
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937085	0	37	-1.0	-47.90	313.21	2.57	-45.33
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)CCOC	REAL250004937086	0	42	-1.0	-51.47	337.65	1.05	-50.42
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004937087	0	34	-1.0	-46.95	290.34	-0.36	-47.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004937088	0	36	-1.0	-49.21	311.27	2.53	-46.68
CCC1=C(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)C=CN1C	REAL250004937089	0	40	-1.0	-59.00	332.80	3.38	-55.62
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004937090	0	39	-1.0	-50.52	313.42	2.76	-47.76
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004937091	0	42	-1.0	-47.91	327.02	3.38	-44.53
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004937092	0	39	-1.0	-52.98	334.66	3.14	-49.84
CCOC1CC(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)C1	REAL250004937093	0	40	-1.0	-48.85	331.25	1.54	-47.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004937094	0	40	-1.0	-51.69	323.56	3.51	-48.18
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C)N=N1	REAL250004937095	0	34	-1.0	-54.27	299.49	0.30	-53.97
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004937096	0	38	-1.0	-53.73	307.35	0.74	-52.99
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004937097	0	44	-1.0	-47.62	352.87	3.91	-43.71
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004937098	0	40	-1.0	-49.38	317.00	1.22	-48.16
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004937099	0	39	-1.0	-49.51	316.26	2.95	-46.56
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937100	0	38	-1.0	-46.31	314.38	3.07	-43.24
CCN(C1CC1)S(=O)(=O)[N-]C(=O)COC(C)(C)CC	REAL250004937101	0	42	-1.0	-51.70	335.01	2.42	-49.28
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1C	REAL250004937102	0	36	-1.0	-59.78	309.26	1.02	-58.76
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937103	0	44	-1.0	-48.01	336.51	4.00	-44.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)C=NN1C	REAL250004937104	0	36	-1.0	-47.53	304.27	1.53	-46.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)COC	REAL250004937105	0	42	-1.0	-47.17	334.11	1.39	-45.78
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004937106	0	39	-1.0	-46.79	317.91	2.92	-43.87
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)=N1	REAL250004937107	0	38	-1.0	-56.68	325.09	2.20	-54.48
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(C)=N1	REAL250004937108	0	38	-1.0	-57.32	321.46	1.95	-55.37
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004937109	0	36	-1.0	-47.03	310.40	2.53	-44.50
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004937110	0	32	-1.0	-43.88	288.79	1.43	-42.45
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004937111	0	38	-1.0	-50.27	307.91	3.04	-47.23
CCCC1=C(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)C=CN1	REAL250004937112	0	40	-1.0	-57.85	334.46	2.54	-55.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(CC(C)C)OC	REAL250004937113	0	42	-1.0	-50.07	342.17	2.52	-47.55
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004937114	0	40	-1.0	-49.46	315.68	3.46	-46.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004937115	0	34	-1.0	-50.59	289.34	2.53	-48.06
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004937116	0	33	-1.0	-49.05	290.50	1.94	-47.11
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004937117	0	34	-1.0	-50.02	294.80	2.37	-47.65
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004937118	0	42	-1.0	-48.98	327.66	3.40	-45.58
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004937119	0	39	-1.0	-49.48	314.92	2.90	-46.58
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004937120	0	33	-1.0	-45.31	300.48	2.25	-43.06
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004937121	0	33	-1.0	-45.56	282.80	1.80	-43.76
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937122	0	39	-1.0	-47.97	314.58	2.43	-45.54
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004937123	0	40	-1.0	-50.22	325.74	3.47	-46.75
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(OC)=CC=N1	REAL250004937124	0	36	-1.0	-56.83	313.36	0.15	-56.68
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(CC)C=C1	REAL250004937125	0	36	-1.0	-59.81	312.14	1.20	-58.61
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004937126	0	30	-1.0	-47.70	266.50	1.13	-46.57
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004937127	0	40	-1.0	-50.72	325.29	3.54	-47.18
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004937128	0	34	-1.0	-48.38	290.75	0.25	-48.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004937129	0	35	-1.0	-46.30	296.38	1.30	-45.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(COC)CC1	REAL250004937130	0	40	-1.0	-49.07	333.02	1.40	-47.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004937131	0	36	-1.0	-58.34	311.42	1.05	-57.29
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004937132	0	36	-1.0	-45.29	299.63	2.21	-43.08
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)N=N1	REAL250004937133	0	36	-1.0	-53.09	320.68	0.28	-52.81
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(OC)O1	REAL250004937134	0	34	-1.0	-50.35	303.20	1.09	-49.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004937135	0	36	-1.0	-48.62	313.17	2.36	-46.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004937136	0	33	-1.0	-45.84	285.25	1.87	-43.97
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)=CC1=CC=CO1	REAL250004937137	0	37	-1.0	-52.04	316.44	2.89	-49.15
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004937138	0	42	-1.0	-49.49	328.62	3.40	-46.09
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C(C)C)NC=C1	REAL250004937139	0	40	-1.0	-58.16	333.05	2.35	-55.81
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004937140	0	40	-1.0	-51.30	329.58	3.82	-47.48
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004937141	0	41	-1.0	-50.64	322.71	3.59	-47.05
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004937142	0	35	-1.0	-47.63	296.07	0.33	-47.30
CCCC(C)(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937143	0	41	-1.0	-49.95	325.47	2.74	-47.21
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=C(C)C(C)(C)C	REAL250004937144	0	42	-1.0	-50.58	332.91	3.25	-47.33
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004937145	0	36	-1.0	-57.20	320.00	0.36	-56.84
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004937146	0	37	-1.0	-49.98	302.62	2.90	-47.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=C(C)C1=CC=CO1	REAL250004937147	0	37	-1.0	-49.85	318.85	2.67	-47.18
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004937148	0	40	-1.0	-50.74	318.03	3.42	-47.32
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004937149	0	36	-1.0	-49.10	311.54	2.76	-46.34
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=C(C)C=CO1	REAL250004937150	0	36	-1.0	-51.29	310.69	2.05	-49.24
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004937151	0	37	-1.0	-56.01	314.77	2.08	-53.93
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937152	0	41	-1.0	-47.53	336.05	3.14	-44.39
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(C)N=C1N	REAL250004937153	0	36	-1.0	-45.05	309.03	-0.23	-45.28
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004937154	0	39	-1.0	-50.90	312.77	2.54	-48.36
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937155	0	40	-1.0	-53.78	319.88	2.54	-51.24
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004937156	0	36	-1.0	-53.63	313.19	0.38	-53.25
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004937157	0	36	-1.0	-46.61	311.99	2.46	-44.15
CCN(C1CC1)S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004937158	0	33	-1.0	-55.83	296.90	0.95	-54.88
CCCC=CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937159	0	36	-1.0	-50.11	305.49	2.45	-47.66
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004937160	0	32	-1.0	-59.57	287.35	0.87	-58.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004937161	0	33	-1.0	-52.59	288.57	1.27	-51.32
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(COC)OC	REAL250004937162	0	37	-1.0	-48.29	316.26	-0.33	-48.62
CCCC(OCC)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937163	0	42	-1.0	-51.58	342.09	2.75	-48.83
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(OC)C1	REAL250004937164	0	37	-1.0	-51.90	309.50	0.54	-51.36
CCOC(C(=O)[N-]S(=O)(=O)N(CC)C1CC1)C1CC1	REAL250004937165	0	40	-1.0	-52.54	331.57	2.89	-49.65
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004937166	0	32	-1.0	-43.32	275.66	1.07	-42.25
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004937167	0	37	-1.0	-52.34	321.84	1.93	-50.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004937168	0	32	-1.0	-53.69	292.87	0.45	-53.24
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004937169	0	32	-1.0	-47.38	281.76	-3.11	-50.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CN1C=NC=C1C	REAL250004937170	0	36	-1.0	-48.86	311.32	2.85	-46.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CN1C=[NH+]C=C1C	REAL250004937170	1	37	0.0	-44.47	313.64	3.33	-41.14
CCOC1(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)CCC1	REAL250004937171	0	40	-1.0	-50.39	326.71	1.42	-48.97
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(OC)C1CCC1	REAL250004937172	0	40	-1.0	-50.66	328.36	2.61	-48.05
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004937173	0	35	-1.0	-49.77	295.55	0.46	-49.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004937174	0	37	-1.0	-49.87	303.83	2.92	-46.95
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004937175	0	37	-1.0	-49.48	305.47	2.95	-46.53
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CN1N=CC=C1C	REAL250004937176	0	36	-1.0	-52.33	311.36	1.18	-51.15
CCOC(C(=O)[N-]S(=O)(=O)N(CC)C1CC1)C(C)C	REAL250004937177	0	42	-1.0	-49.97	337.93	3.23	-46.74
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004937178	0	39	-1.0	-45.34	315.11	-0.07	-45.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004937179	0	32	-1.0	-46.06	283.44	0.64	-45.42
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937180	0	35	-1.0	-46.55	304.95	1.38	-45.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004937181	0	37	-1.0	-49.71	321.70	2.90	-46.81
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937182	0	39	-1.0	-46.34	322.22	-0.57	-46.91
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004937183	0	33	-1.0	-50.28	287.71	1.58	-48.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004937184	0	35	-1.0	-46.83	300.66	-0.46	-47.29
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004937185	0	40	-1.0	-52.72	319.73	3.44	-49.28
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004937186	0	36	-1.0	-45.90	304.09	2.28	-43.62
CCOC(C)(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937187	0	39	-1.0	-52.35	317.62	1.75	-50.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004937188	0	40	-1.0	-49.97	329.24	3.78	-46.19
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004937189	0	37	-1.0	-47.41	308.54	0.46	-46.95
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C(C)C1C1CC1	REAL250004937190	0	40	-1.0	-51.56	331.63	3.82	-47.74
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004937191	0	40	-1.0	-51.45	322.95	3.34	-48.11
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C#N)(CC)CC	REAL250004937192	0	39	-1.0	-46.33	321.04	2.03	-44.30
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004937193	0	31	-1.0	-53.93	277.83	-0.31	-54.24
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1OC	REAL250004937194	0	36	-1.0	-62.20	310.30	1.37	-60.83
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C)OC1C	REAL250004937195	0	40	-1.0	-47.29	321.61	1.03	-46.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004937196	0	41	-1.0	-50.79	318.78	3.64	-47.15
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CCOC	REAL250004937197	0	34	-1.0	-51.10	296.26	-0.05	-51.15
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004937198	0	31	-1.0	-45.28	287.56	1.08	-44.20
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004937199	0	32	-1.0	-54.71	279.74	0.48	-54.23
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004937200	0	40	-1.0	-51.42	328.99	3.78	-47.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004937201	0	31	-1.0	-52.40	280.63	-1.73	-54.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004937202	0	36	-1.0	-51.34	317.34	0.05	-51.29
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CN=C(C)O1	REAL250004937203	0	35	-1.0	-51.48	306.82	-1.12	-52.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004937204	0	33	-1.0	-53.08	292.10	1.31	-51.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004937205	0	37	-1.0	-62.89	307.76	-0.03	-62.92
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004937206	0	36	-1.0	-49.48	304.91	-1.92	-51.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004937207	0	33	-1.0	-49.95	286.12	0.64	-49.31
CCCC(CC)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937208	0	41	-1.0	-47.81	325.34	3.62	-44.19
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004937209	0	38	-1.0	-52.93	322.75	3.93	-49.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004937210	0	40	-1.0	-48.80	317.50	3.34	-45.46
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)N(CC)C=C1	REAL250004937211	0	40	-1.0	-58.06	332.96	3.55	-54.51
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004937212	0	36	-1.0	-44.13	305.67	2.26	-41.87
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004937213	0	37	-1.0	-47.58	310.45	-1.19	-48.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004937214	0	40	-1.0	-49.05	334.01	4.09	-44.96
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937215	0	39	-1.0	-46.08	311.17	2.58	-43.50
CCN(C1CC1)S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004937216	0	34	-1.0	-51.66	294.34	1.43	-50.23
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004937217	0	37	-1.0	-52.48	306.12	1.50	-50.98
C=C1CCC(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)CC1	REAL250004937218	0	40	-1.0	-48.79	323.87	3.29	-45.50
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004937219	0	37	-1.0	-49.19	317.24	2.49	-46.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004937220	0	40	-1.0	-46.91	323.02	1.18	-45.73
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004937221	0	40	-1.0	-51.22	317.50	3.42	-47.80
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004937222	0	37	-1.0	-50.13	304.02	3.29	-46.84
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C(=O)OC	REAL250004937223	0	36	-1.0	-55.77	315.09	1.74	-54.03
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004937224	0	40	-1.0	-50.15	321.65	3.22	-46.93
C#CCSCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937225	0	32	-1.0	-50.24	299.62	2.14	-48.10
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004937226	0	31	-1.0	-59.04	275.49	-0.03	-59.07
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004937227	0	36	-1.0	-48.70	297.93	1.84	-46.86
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937228	0	40	-1.0	-48.52	334.96	1.81	-46.71
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004937229	0	32	-1.0	-47.33	284.33	0.68	-46.65
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004937230	0	34	-1.0	-46.09	300.33	0.44	-45.65
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004937231	0	37	-1.0	-52.61	305.26	2.86	-49.75
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004937232	0	37	-1.0	-59.73	323.83	3.23	-56.50
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004937233	0	40	-1.0	-48.94	321.40	3.47	-45.47
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004937234	0	37	-1.0	-49.26	304.77	2.59	-46.67
CCCCC1(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)CC1	REAL250004937235	0	42	-1.0	-52.73	342.39	3.67	-49.06
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=NOC(C)=C1	REAL250004937236	0	35	-1.0	-56.32	305.56	1.47	-54.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC(C)=NO1	REAL250004937237	0	35	-1.0	-49.78	306.33	1.47	-48.31
C=CC(CC)CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937238	0	39	-1.0	-46.92	320.86	2.89	-44.03
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937239	0	40	-1.0	-47.11	326.76	1.16	-45.95
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004937240	0	38	-1.0	-44.83	312.50	2.35	-42.48
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004937241	0	37	-1.0	-50.31	314.48	0.69	-49.62
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004937242	0	30	-1.0	-46.45	275.83	0.70	-45.75
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004937243	0	39	-1.0	-52.34	315.90	2.84	-49.50
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NC=C(C)C=C1C	REAL250004937244	0	38	-1.0	-55.43	320.30	2.10	-53.33
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004937245	0	37	-1.0	-49.23	304.50	2.59	-46.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004937246	0	40	-1.0	-50.76	316.97	0.59	-50.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C)C=N1	REAL250004937247	0	38	-1.0	-57.00	321.55	1.99	-55.01
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)C=N1	REAL250004937248	0	37	-1.0	-51.14	325.70	1.78	-49.36
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004937249	0	35	-1.0	-61.35	305.42	-0.17	-61.52
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004937250	0	34	-1.0	-40.00	295.63	-0.06	-40.06
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(=O)NC	REAL250004937251	0	36	-1.0	-49.28	308.93	-1.39	-50.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004937252	0	38	-1.0	-50.42	311.41	1.14	-49.28
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004937253	0	42	-1.0	-48.31	342.45	3.77	-44.54
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC1OC	REAL250004937254	0	40	-1.0	-54.80	324.68	1.37	-53.43
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004937255	0	40	-1.0	-47.94	306.58	3.73	-44.21
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004937256	0	38	-1.0	-51.14	309.96	1.21	-49.93
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004937257	0	36	-1.0	-50.99	314.14	2.03	-48.96
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004937258	0	37	-1.0	-53.92	323.61	3.04	-50.88
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004937259	0	39	-1.0	-48.22	318.78	2.99	-45.23
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004937260	0	33	-1.0	-53.39	281.84	1.62	-51.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004937261	0	41	-1.0	-52.59	324.66	3.91	-48.68
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004937262	0	36	-1.0	-70.44	311.82	2.19	-68.25
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004937263	0	37	-1.0	-51.65	319.26	3.79	-47.86
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CON=C1C	REAL250004937264	0	35	-1.0	-48.62	306.22	1.27	-47.35
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(OC)CC1	REAL250004937265	0	37	-1.0	-52.34	310.00	1.94	-50.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C)=NS1	REAL250004937266	0	32	-1.0	-46.85	294.72	0.81	-46.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004937267	0	33	-1.0	-50.71	288.64	1.92	-48.79
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004937268	0	35	-1.0	-43.67	294.75	1.57	-42.10
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004937269	0	35	-1.0	-51.67	295.41	1.56	-50.11
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004937270	0	36	-1.0	-50.85	303.83	2.44	-48.41
C=C(C)CCCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937271	0	39	-1.0	-48.03	326.74	3.07	-44.96
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004937272	0	31	-1.0	-44.41	277.13	1.45	-42.96
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004937273	0	39	-1.0	-49.52	327.35	0.57	-48.95
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004937274	0	34	-1.0	-49.84	299.91	1.47	-48.37
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004937275	0	31	-1.0	-57.17	274.84	1.26	-55.91
C=C(C)CCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937276	0	36	-1.0	-47.67	305.27	2.29	-45.38
CCC(C(=O)[N-]S(=O)(=O)N(CC)C1CC1)C(C)C	REAL250004937277	0	41	-1.0	-47.08	319.73	3.45	-43.63
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004937278	0	34	-1.0	-50.91	310.86	1.17	-49.74
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004937279	0	39	-1.0	-50.03	317.30	2.86	-47.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004937280	0	35	-1.0	-46.93	305.73	1.48	-45.45
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004937281	0	38	-1.0	-53.45	303.89	2.41	-51.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)CCOC1C	REAL250004937282	0	37	-1.0	-45.36	310.21	0.37	-44.99
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004937283	0	34	-1.0	-52.27	295.04	2.65	-49.62
CCC1=C(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)OC=N1	REAL250004937284	0	35	-1.0	-50.03	300.60	-1.39	-51.42
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)SC=N1	REAL250004937285	0	32	-1.0	-55.03	290.53	0.33	-54.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004937286	0	42	-1.0	-50.93	331.71	3.01	-47.92
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(SC)C(C)C	REAL250004937287	0	39	-1.0	-50.34	324.45	2.67	-47.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004937288	0	33	-1.0	-46.43	282.66	1.67	-44.76
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=C1	REAL250004937289	0	38	-1.0	-49.74	325.33	2.13	-47.61
CCC(F)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937290	0	32	-1.0	-46.75	277.29	1.10	-45.65
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004937291	0	39	-1.0	-50.85	310.05	2.56	-48.29
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937292	0	37	-1.0	-58.10	314.10	1.92	-56.18
C#CC1(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)CCCC1	REAL250004937293	0	38	-1.0	-51.13	317.53	3.09	-48.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004937294	0	37	-1.0	-62.04	311.08	2.27	-59.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004937295	0	36	-1.0	-45.58	312.95	0.91	-44.67
CCC(CCOC)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937296	0	42	-1.0	-49.37	337.52	1.91	-47.46
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004937297	0	36	-1.0	-49.35	309.62	0.79	-48.56
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004937298	0	35	-1.0	-50.39	294.05	0.97	-49.42
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CN1CC	REAL250004937299	0	37	-1.0	-53.35	307.79	3.37	-49.98
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004937300	0	33	-1.0	-48.87	287.00	-2.88	-51.75
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004937301	0	37	-1.0	-48.87	312.20	-1.21	-50.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004937302	0	38	-1.0	-47.45	327.79	3.29	-44.16
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004937303	0	30	-1.0	-44.95	263.70	1.16	-43.79
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004937304	0	31	-1.0	-49.47	279.72	-0.54	-50.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004937305	0	39	-1.0	-48.13	323.02	3.06	-45.07
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CC=C1OC	REAL250004937306	0	36	-1.0	-55.42	309.61	1.45	-53.97
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCOC(C)=O	REAL250004937307	0	38	-1.0	-49.88	327.84	2.03	-47.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004937308	0	38	-1.0	-53.56	314.02	1.81	-51.75
CCCC(CC)CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937309	0	44	-1.0	-48.37	341.37	3.60	-44.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004937310	0	34	-1.0	-49.29	305.36	2.69	-46.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CC(OC)=C1	REAL250004937311	0	36	-1.0	-50.10	311.52	0.16	-49.94
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004937312	0	34	-1.0	-50.55	294.88	2.48	-48.07
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004937313	0	35	-1.0	-49.00	300.77	-2.32	-51.32
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004937314	0	33	-1.0	-51.73	298.12	0.32	-51.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004937315	0	36	-1.0	-47.80	307.23	2.41	-45.39
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004937316	0	36	-1.0	-46.92	308.89	2.65	-44.27
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004937317	0	32	-1.0	-47.03	281.75	-3.11	-50.14
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004937318	0	32	-1.0	-47.35	281.78	-3.11	-50.46
CCC(CC(=O)[N-]S(=O)(=O)N(CC)C1CC1)C1CC1	REAL250004937319	0	42	-1.0	-49.10	337.93	3.79	-45.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004937320	0	37	-1.0	-51.98	310.73	3.19	-48.79
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004937321	0	37	-1.0	-46.24	315.24	1.11	-45.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004937322	0	35	-1.0	-50.71	311.70	2.08	-48.63
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004937323	0	35	-1.0	-46.68	307.36	-1.53	-48.21
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004937324	0	36	-1.0	-50.60	301.33	2.19	-48.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004937325	0	42	-1.0	-51.26	332.28	3.33	-47.93
CCSC(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937326	0	36	-1.0	-50.34	312.30	2.19	-48.15
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004937327	0	38	-1.0	-52.18	314.32	0.28	-51.90
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C)(CC)C1	REAL250004937328	0	42	-1.0	-50.07	333.53	3.30	-46.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004937329	0	35	-1.0	-45.87	298.80	1.90	-43.97
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC=C1C	REAL250004937330	0	38	-1.0	-48.37	319.93	2.18	-46.19
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C)=NC(C)=N1	REAL250004937331	0	37	-1.0	-51.36	321.31	1.15	-50.21
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C)SN=C1	REAL250004937332	0	32	-1.0	-45.69	290.92	1.13	-44.56
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004937333	0	35	-1.0	-52.10	311.57	0.43	-51.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(OC)C(=O)OC	REAL250004937334	0	36	-1.0	-50.72	316.75	0.95	-49.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004937335	0	34	-1.0	-66.48	311.55	0.93	-65.55
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(CC)C=N1	REAL250004937336	0	35	-1.0	-62.34	307.13	1.81	-60.53
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004937337	0	34	-1.0	-47.28	304.82	1.33	-45.95
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004937338	0	38	-1.0	-47.12	315.99	2.38	-44.74
C=C(Cl)CCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937339	0	33	-1.0	-46.16	300.65	2.15	-44.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004937340	0	42	-1.0	-49.20	335.97	3.65	-45.55
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004937341	0	42	-1.0	-48.15	340.55	3.92	-44.23
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004937342	0	42	0.0	-42.50	324.30	2.82	-39.68
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004937342	1	42	0.0	-53.67	330.45	2.61	-51.06
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCN(C)C1	REAL250004937342	1	41	-1.0	-48.86	324.69	0.25	-48.61
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937343	0	42	-1.0	-46.44	331.67	3.28	-43.16
CCC(CC(=O)[N-]S(=O)(=O)N(CC)C1CC1)OC	REAL250004937344	0	39	-1.0	-49.38	318.02	1.57	-47.81
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004937345	0	38	-1.0	-43.84	317.18	1.64	-42.20
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004937346	0	39	-1.0	-50.54	322.69	3.11	-47.43
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NC(C)=CC=C1C	REAL250004937347	0	38	-1.0	-56.24	320.44	2.07	-54.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004937348	0	38	-1.0	-48.01	316.53	0.74	-47.27
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004937349	0	35	-1.0	-52.31	293.45	0.24	-52.07
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004937350	0	37	-1.0	-49.30	303.37	2.73	-46.57
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004937351	0	35	-1.0	-48.63	299.96	1.44	-47.19
C#CCC1(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)CCCC1	REAL250004937352	0	41	-1.0	-52.49	332.99	4.17	-48.32
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004937353	0	36	-1.0	-43.11	310.76	3.56	-39.55
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004937354	0	42	-1.0	-49.99	334.92	3.53	-46.46
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004937355	0	34	-1.0	-47.36	296.03	1.27	-46.09
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004937356	0	36	-1.0	-41.64	306.78	1.68	-39.96
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004937357	0	37	-1.0	-51.65	319.26	3.79	-47.86
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004937358	0	38	-1.0	-52.31	315.27	0.77	-51.54
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004937359	0	36	-1.0	-49.84	302.37	2.23	-47.61
CCSCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937360	0	33	-1.0	-49.16	293.85	1.62	-47.54
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004937361	0	37	-1.0	-53.15	307.66	1.72	-51.43
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)=C1	REAL250004937362	0	35	-1.0	-54.32	314.23	3.88	-50.44
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004937363	0	38	-1.0	-54.05	307.62	0.68	-53.37
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004937364	0	37	-1.0	-49.44	314.77	3.03	-46.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004937365	0	37	-1.0	-46.10	315.24	2.49	-43.61
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004937366	0	40	-1.0	-49.37	321.24	3.48	-45.89
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC=C(C)CC1	REAL250004937367	0	40	-1.0	-49.14	324.28	3.35	-45.79
CC[C@H](CC(=O)[N-]S(=O)(=O)N(CC)C1CC1)C(C)C	REAL250004937368	0	44	-1.0	-48.90	337.58	3.29	-45.61
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004937369	0	37	-1.0	-50.09	303.17	3.00	-47.09
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004937370	0	38	-1.0	-52.12	319.51	1.15	-50.97
CCC=CC=CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937371	0	37	-1.0	-50.57	319.17	3.11	-47.46
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004937372	0	37	-1.0	-48.94	305.36	2.82	-46.12
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004937373	0	38	-1.0	-48.93	320.40	2.76	-46.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004937374	0	33	-1.0	-49.25	288.24	-0.06	-49.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CN1N=NN=C1C	REAL250004937375	0	34	-1.0	-50.22	300.24	-0.30	-50.52
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004937376	0	35	-1.0	-49.72	303.78	-0.40	-50.12
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004937377	0	34	-1.0	-53.25	294.93	2.36	-50.89
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004937378	0	31	-1.0	-51.90	281.91	0.03	-51.87
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CN1N=NC(C)=N1	REAL250004937379	0	34	-1.0	-50.72	301.71	-0.68	-51.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004937380	0	40	-1.0	-49.03	323.12	3.69	-45.34
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937381	0	40	-1.0	-53.50	320.67	3.88	-49.62
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004937382	0	35	-1.0	-50.21	294.04	0.50	-49.71
C=CC1(C(=O)[N-]S(=O)(=O)N(CC)C2CC2)CCC1	REAL250004937383	0	37	-1.0	-51.47	304.43	2.87	-48.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004937384	0	38	-1.0	-48.75	309.24	0.71	-48.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004937385	0	37	-1.0	-51.63	307.96	2.88	-48.75
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004937386	0	36	-1.0	-49.37	311.37	2.04	-47.33
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004937387	0	31	-1.0	-48.41	277.95	0.74	-47.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004937388	0	40	-1.0	-49.20	321.71	0.88	-48.32
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004937389	0	33	-1.0	-51.07	283.10	0.41	-50.66
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004937390	0	37	-1.0	-50.03	298.83	2.78	-47.25
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC=N1	REAL250004937391	0	35	-1.0	-56.73	305.11	1.49	-55.24
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004937392	0	40	-1.0	-53.95	319.80	1.73	-52.22
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C)=C1	REAL250004937393	0	36	-1.0	-60.61	310.98	0.85	-59.76
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)N(CC)C1CC1)C2	REAL250004937394	0	41	-1.0	-49.21	335.53	3.95	-45.26
CCCOCCCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937395	0	42	-1.0	-49.21	347.84	1.90	-47.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](OC)C2	REAL250004937396	0	38	-1.0	-55.30	321.72	1.25	-54.05
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004937397	0	37	-1.0	-55.38	317.06	2.73	-52.65
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004937398	0	40	-1.0	-53.32	320.54	2.08	-51.24
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004937399	0	37	-1.0	-45.55	309.57	2.32	-43.23
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004937400	0	40	-1.0	-49.32	329.67	3.75	-45.57
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937401	0	44	-1.0	-48.94	344.87	3.51	-45.43
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004937402	0	30	-1.0	-47.91	271.33	1.27	-46.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004937403	0	30	-1.0	-48.00	267.62	1.22	-46.78
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004937404	0	37	-1.0	-52.60	310.13	2.95	-49.65
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004937405	0	33	-1.0	-54.46	288.52	1.67	-52.79
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004937406	0	36	-1.0	-47.60	301.57	2.35	-45.25
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004937407	0	37	-1.0	-45.49	307.02	0.37	-45.12
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004937408	0	35	-1.0	-47.94	293.57	0.09	-47.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004937409	0	36	-1.0	-49.40	292.63	2.21	-47.19
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004937410	0	36	-1.0	-48.78	313.39	2.62	-46.16
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004937411	0	37	-1.0	-51.55	301.60	0.24	-51.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004937412	0	37	-1.0	-55.23	314.65	4.06	-51.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004937413	0	33	-1.0	-55.29	283.06	2.01	-53.28
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004937414	0	33	-1.0	-41.42	299.16	0.86	-40.56
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004937415	0	39	-1.0	-49.49	325.33	2.36	-47.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004937416	0	38	-1.0	-51.65	315.61	2.03	-49.62
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004937417	0	40	-1.0	-50.91	319.63	3.14	-47.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004937418	0	40	-1.0	-51.99	321.99	3.55	-48.44
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004937419	0	38	-1.0	-47.84	314.82	2.38	-45.46
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004937420	0	32	-1.0	-53.55	284.39	2.15	-51.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(O)COC	REAL250004937421	0	40	-1.0	-45.47	326.38	-0.78	-46.25
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004937422	0	42	0.0	-56.75	334.52	2.75	-54.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004937423	0	38	-1.0	-50.83	310.52	2.09	-48.74
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004937424	0	38	-1.0	-45.38	322.46	2.98	-42.40
C#CCOCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937425	0	32	-1.0	-52.30	289.68	1.17	-51.13
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004937426	0	32	-1.0	-51.57	282.75	2.24	-49.33
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004937427	0	31	-1.0	-46.84	274.28	-3.00	-49.84
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004937428	0	30	-1.0	-47.40	283.81	1.18	-46.22
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004937429	0	38	-1.0	-51.85	307.87	3.27	-48.58
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004937430	0	37	-1.0	-50.58	311.34	3.00	-47.58
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C)C(C)=C1	REAL250004937431	0	37	-1.0	-60.47	316.15	2.70	-57.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004937432	0	32	-1.0	-50.36	286.90	-1.94	-52.30
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CCOCC1	REAL250004937433	0	34	-1.0	-49.33	297.77	-1.04	-50.37
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CC2CCC1C2	REAL250004937434	0	37	-1.0	-50.80	310.58	1.66	-49.14
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CC=C(F)C=C1	REAL250004937435	0	30	-1.0	-47.81	288.57	1.30	-46.51
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CC=CN=C1	REAL250004937436	0	29	-1.0	-50.55	277.15	-0.53	-51.08
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CC=CO1	REAL250004937437	0	27	-1.0	-53.03	264.59	-0.86	-53.89
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937438	0	31	-1.0	-52.63	297.12	0.51	-52.12
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CC=CC=C1F	REAL250004937439	0	30	-1.0	-56.97	286.73	1.29	-55.68
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CC=CC=C1	REAL250004937440	0	30	-1.0	-53.18	282.18	1.23	-51.95
CC(C)CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937441	0	32	-1.0	-47.88	282.76	0.17	-47.71
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CCCCC1	REAL250004937442	0	36	-1.0	-49.64	306.72	1.38	-48.26
CCCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937443	0	35	-1.0	-48.16	309.04	1.16	-47.00
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CSC=C1	REAL250004937444	0	27	-1.0	-52.18	273.34	0.11	-52.07
CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C=CO1	REAL250004937445	0	30	-1.0	-51.96	282.92	-0.11	-52.07
O=C(CC1C=CCC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937446	0	34	-1.0	-50.09	299.90	1.34	-48.75
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=COC=C1	REAL250004937447	0	27	-1.0	-53.18	264.91	-0.86	-54.04
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CCC1	REAL250004937448	0	30	-1.0	-49.51	271.27	0.12	-49.39
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CCCC1	REAL250004937449	0	33	-1.0	-49.55	287.60	0.71	-48.84
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937450	0	33	-1.0	-52.06	298.20	1.85	-50.21
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CC=CC(F)=C1	REAL250004937451	0	30	-1.0	-51.21	288.59	1.30	-49.91
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CC=CS1	REAL250004937452	0	27	-1.0	-51.43	273.36	0.16	-51.27
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937453	0	35	-1.0	-46.68	297.73	0.63	-46.05
CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C=NN1C	REAL250004937454	0	33	-1.0	-52.85	302.12	-0.62	-53.47
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=N1	REAL250004937455	0	32	-1.0	-56.75	299.64	-0.05	-56.80
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=C1	REAL250004937456	0	33	-1.0	-53.89	303.58	1.90	-51.99
CCOCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937457	0	30	-1.0	-51.00	279.12	-0.95	-51.95
CC(C)=CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937458	0	30	-1.0	-50.35	273.87	0.09	-50.26
CC(C)CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937459	0	35	-1.0	-48.38	305.11	0.90	-47.48
CN1C=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C=N1	REAL250004937460	0	30	-1.0	-52.33	286.58	-1.07	-53.40
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CC=CCC1	REAL250004937461	0	34	-1.0	-49.14	298.56	1.27	-47.87
CC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=C(C)O1	REAL250004937462	0	33	-1.0	-52.37	304.83	0.72	-51.65
N#CCSCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937463	0	28	-1.0	-51.37	288.42	-0.10	-51.47
CN1C=CC=C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937464	0	31	-1.0	-53.36	286.25	1.09	-52.27
COC(=O)NCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937465	0	31	-1.0	-45.67	294.04	-4.07	-49.74
CSC(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937466	0	30	-1.0	-50.36	286.15	-0.16	-50.52
CCSCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937467	0	33	-1.0	-46.65	310.74	0.96	-45.69
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)O1	REAL250004937468	0	33	-1.0	-53.45	307.99	0.74	-52.71
CCC1=NNC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=C1	REAL250004937469	0	33	-1.0	-47.75	306.70	-1.14	-48.89
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1COCCO1	REAL250004937470	0	32	-1.0	-50.44	289.66	-1.88	-52.32
CC(F)(F)CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937471	0	32	-1.0	-46.98	298.66	0.52	-46.46
COCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937472	0	33	-1.0	-49.89	299.71	-1.33	-51.22
CCOC(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937473	0	33	-1.0	-51.52	299.34	-0.24	-51.76
CCOCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937474	0	36	-1.0	-49.88	321.57	-0.36	-50.24
CC(C)OCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937475	0	36	-1.0	-47.11	320.34	-0.38	-47.49
CC1=CNC=C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937476	0	31	-1.0	-57.43	287.53	-0.32	-57.75
O=C(COCC1CC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937477	0	34	-1.0	-51.43	310.79	0.64	-50.79
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C=C1	REAL250004937478	0	33	-1.0	-53.36	303.57	1.91	-51.45
O=C(CC1CCCC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937479	0	36	-1.0	-48.94	307.74	1.43	-47.51
CC1CC1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937480	0	30	-1.0	-50.27	276.43	0.29	-49.98
CCC(CC)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937481	0	35	-1.0	-48.12	299.35	1.37	-46.75
CCCCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937482	0	38	-1.0	-48.16	330.54	1.94	-46.22
CC(=O)NCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937483	0	33	-1.0	-55.46	305.33	-2.84	-58.30
O=C(CC1CCCO1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937484	0	34	-1.0	-53.91	300.64	-0.15	-54.06
CCOC1CC1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937485	0	34	-1.0	-48.46	310.63	-0.48	-48.94
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937486	0	31	-1.0	-45.20	288.57	-0.17	-45.37
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937487	0	33	-1.0	-47.56	303.78	-2.65	-50.21
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)O1	REAL250004937488	0	30	-1.0	-53.64	286.51	-0.04	-53.68
C=CCSCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937489	0	31	-1.0	-49.53	301.88	0.72	-48.81
CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)OC=C1	REAL250004937490	0	30	-1.0	-53.28	282.48	-0.22	-53.50
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)N1C	REAL250004937491	0	34	-1.0	-53.86	306.40	1.59	-52.27
O=C(CCC1=CC=CO1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937492	0	33	-1.0	-48.63	306.70	0.74	-47.89
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937493	0	32	-1.0	-48.60	303.28	0.00	-48.60
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937494	0	33	-1.0	-48.41	306.95	-0.20	-48.61
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937495	0	33	-1.0	-56.98	300.81	-1.15	-58.13
CC(C)SCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937496	0	33	-1.0	-49.82	307.34	0.79	-49.03
CSCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937497	0	27	-1.0	-49.44	267.60	-0.74	-50.18
CCC(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937498	0	32	-1.0	-48.88	283.21	0.13	-48.75
CSCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937499	0	30	-1.0	-46.57	289.28	0.07	-46.50
CC(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937500	0	32	-1.0	-48.97	284.97	0.04	-48.93
CCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937501	0	32	-1.0	-48.30	287.54	0.38	-47.92
O=C(CC1CC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937502	0	30	-1.0	-48.70	275.48	0.37	-48.33
CCCSCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937503	0	33	-1.0	-49.38	310.57	0.96	-48.42
CC(=CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CC1	REAL250004937504	0	34	-1.0	-50.41	302.13	1.53	-48.88
O=C(C=C1CCCC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937505	0	34	-1.0	-51.93	299.97	1.41	-50.52
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CCOC(CC)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937508	0	36	-1.0	-50.47	320.37	0.62	-49.85
CCCC(C)=CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937509	0	36	-1.0	-50.04	317.05	1.64	-48.40
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CC(CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CC1	REAL250004937512	0	36	-1.0	-48.00	312.43	1.62	-46.38
CC(C)OCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937513	0	33	-1.0	-51.29	299.39	-0.21	-51.50
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CCCOCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937516	0	33	-1.0	-50.88	300.62	-0.14	-51.02
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CCC(OC)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937518	0	33	-1.0	-49.81	298.50	-0.34	-50.15
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CN1C=C(CC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C=N1	REAL250004937520	0	33	-1.0	-51.66	307.37	-0.39	-52.05
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937521	0	35	-1.0	-49.81	299.20	0.53	-49.28
COC(C)CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937522	0	33	-1.0	-49.97	297.35	-0.62	-50.59
CCCC(C)CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937523	0	38	-1.0	-47.83	322.50	1.59	-46.24
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CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCCC1	REAL250004937528	0	36	-1.0	-50.42	306.92	1.23	-49.19
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CCN1C=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C=N1	REAL250004937534	0	33	-1.0	-52.27	308.10	-0.20	-52.47
CCCCOCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937535	0	36	-1.0	-50.78	322.11	0.64	-50.14
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CC(C)C(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937539	0	35	-1.0	-48.21	299.11	0.66	-47.55
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COC(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937541	0	33	-1.0	-52.29	290.99	-0.75	-53.04
CCCC(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937542	0	35	-1.0	-49.03	304.71	0.89	-48.14
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CC(C)(C)CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937544	0	38	-1.0	-48.62	321.27	1.29	-47.33
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CCC1=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)N=CO1	REAL250004937546	0	32	-1.0	-54.49	298.91	-2.78	-57.27
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CC(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1=CC=CO1	REAL250004937548	0	33	-1.0	-51.72	305.39	1.03	-50.69
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CCC(C)(C)CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937550	0	38	-1.0	-46.85	311.96	1.11	-45.74
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CCC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCC1	REAL250004937560	0	36	-1.0	-51.06	308.27	1.13	-49.93
CCOCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937561	0	33	-1.0	-46.78	300.07	-1.13	-47.91
CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCC1	REAL250004937562	0	33	-1.0	-50.44	289.79	0.67	-49.77
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CCCC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004937566	0	36	-1.0	-51.49	318.94	1.58	-49.91
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CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCCO1	REAL250004937570	0	34	-1.0	-51.86	299.25	-1.00	-52.86
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CCC1(C)CC1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937575	0	36	-1.0	-49.84	308.72	1.42	-48.42
CC=C(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937576	0	30	-1.0	-51.51	274.97	0.21	-51.30
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CCC(CC)CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937578	0	38	-1.0	-48.54	315.13	1.34	-47.20
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CC1=CN=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=C1	REAL250004937581	0	32	-1.0	-50.96	298.60	0.10	-50.86
CC1CCC(=CC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004937582	0	37	-1.0	-51.22	319.87	2.04	-49.18
CC(C)C1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004937583	0	36	-1.0	-51.58	310.39	1.19	-50.39
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CC1CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004937586	0	33	-1.0	-49.46	291.01	0.72	-48.74
CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004937587	0	30	-1.0	-50.21	274.77	0.30	-49.91
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=C1	REAL250004937588	0	33	-1.0	-54.53	306.13	0.57	-53.96
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CSC=CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937590	0	28	-1.0	-49.71	280.19	-0.26	-49.97
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CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937592	0	33	-1.0	-49.60	291.68	0.77	-48.83
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CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)O1	REAL250004937594	0	33	-1.0	-51.89	307.21	0.78	-51.11
COCC(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937595	0	36	-1.0	-47.26	316.57	-0.76	-48.02
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CSC(C)CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937597	0	33	-1.0	-50.14	305.10	0.61	-49.53
CCC(SC)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937598	0	33	-1.0	-47.18	307.91	0.62	-46.56
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CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCC1	REAL250004937600	0	34	-1.0	-52.24	300.82	1.42	-50.82
CCC(C)OCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937601	0	36	-1.0	-51.52	320.16	0.60	-50.92
CC1(C)CC1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937602	0	33	-1.0	-49.56	291.66	0.77	-48.79
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CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)COC1	REAL250004937604	0	31	-1.0	-46.20	281.78	-2.04	-48.24
CC1CCCC1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937605	0	36	-1.0	-50.35	308.34	1.32	-49.03
CC(C)(C)OCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937606	0	36	-1.0	-51.83	313.42	0.18	-51.65
C#CCCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937607	0	34	-1.0	-48.31	314.82	1.68	-46.63
COCC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004937608	0	34	-1.0	-52.78	305.61	0.05	-52.73
CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)OC=N1	REAL250004937609	0	29	-1.0	-50.46	277.29	-3.58	-54.04
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)O1	REAL250004937610	0	32	-1.0	-51.18	299.27	-2.84	-54.02
CC(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)=C1CCCC1	REAL250004937611	0	37	-1.0	-52.21	317.39	2.19	-50.02
C#CCOCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937612	0	32	-1.0	-47.70	305.85	-0.58	-48.28
CC1CCC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004937613	0	36	-1.0	-49.82	308.21	1.33	-48.49
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CCC(C)(CC)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937616	0	38	-1.0	-50.34	315.13	0.99	-49.35
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CC#CCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937618	0	34	-1.0	-50.67	315.15	1.86	-48.81
CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCOC1	REAL250004937619	0	34	-1.0	-47.14	298.01	-1.37	-48.51
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COC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCC1	REAL250004937621	0	34	-1.0	-49.42	299.93	-1.08	-50.50
CC(=O)NCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937622	0	30	-1.0	-47.35	283.22	-3.49	-50.84
C#CCCCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937623	0	37	-1.0	-49.84	336.32	2.46	-47.38
COC(C)CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937624	0	36	-1.0	-49.49	319.25	-0.55	-50.04
CCC(C)C(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937625	0	38	-1.0	-48.65	317.29	1.29	-47.36
C=CCC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCC1	REAL250004937626	0	37	-1.0	-49.40	320.03	2.37	-47.03
C#CCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937627	0	31	-1.0	-49.78	293.32	0.90	-48.88
CC1(CC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004937628	0	33	-1.0	-48.30	295.49	0.84	-47.46
CCC(C)CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937629	0	35	-1.0	-48.02	301.00	0.83	-47.19
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937630	0	30	-1.0	-50.24	276.43	0.29	-49.95
O=C(C=CC1=CC=CN1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937631	0	32	-1.0	-52.98	299.60	0.22	-52.76
CC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=CO1	REAL250004937632	0	30	-1.0	-53.33	286.82	-0.04	-53.37
O=C(CC1=NNC=C1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937633	0	30	-1.0	-56.16	283.63	-1.73	-57.89
CC1CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CO1	REAL250004937634	0	34	-1.0	-49.57	299.71	-1.06	-50.63
CC(C)C(F)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937635	0	32	-1.0	-49.00	291.81	0.17	-48.83
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937636	0	33	-1.0	-48.26	302.92	0.24	-48.02
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CCCCCC1	REAL250004937637	0	37	-1.0	-52.40	313.16	2.03	-50.37
O=C(CC1=COC=C1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937638	0	30	-1.0	-49.99	285.29	-0.22	-50.21
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937639	0	32	-1.0	-48.23	300.74	-1.43	-49.66
COC(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C(C)C	REAL250004937640	0	36	-1.0	-49.38	313.01	0.85	-48.53
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1(F)CCCC1	REAL250004937641	0	33	-1.0	-49.21	293.73	0.72	-48.49
CCC1=NC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=CO1	REAL250004937642	0	32	-1.0	-53.90	302.90	-2.84	-56.74
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937643	0	30	-1.0	-50.25	276.44	0.29	-49.96
O=C(CC1C=CCCC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937644	0	37	-1.0	-50.32	316.71	1.96	-48.36
CC(=O)CCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937645	0	34	-1.0	-57.05	310.74	0.29	-56.76
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CC=NC=N1	REAL250004937646	0	28	-1.0	-50.53	273.01	-0.87	-51.40
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CCC(F)C1	REAL250004937647	0	33	-1.0	-50.99	294.92	0.80	-50.19
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1(F)CCC1	REAL250004937648	0	30	-1.0	-48.65	277.69	0.17	-48.48
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@H]1C[C@@H]1C(F)F	REAL250004937649	0	30	-1.0	-49.29	287.68	0.51	-48.78
CCCCC(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937650	0	38	-1.0	-48.92	326.21	1.67	-47.25
CN1N=NC=C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937651	0	29	-1.0	-44.93	276.14	-2.01	-46.94
COC(C)(C)CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937652	0	36	-1.0	-51.25	307.10	-0.07	-51.32
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=NC=CS1	REAL250004937653	0	26	-1.0	-51.81	268.61	-1.81	-53.62
CC(C)(C#N)CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937654	0	33	-1.0	-41.35	297.02	0.25	-41.10
CCC(C)(OC)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937655	0	36	-1.0	-48.50	308.00	-0.88	-49.38
CCC1=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C=CO1	REAL250004937656	0	33	-1.0	-52.38	304.40	0.67	-51.71
CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C=CN1C	REAL250004937657	0	34	-1.0	-58.00	307.37	1.22	-56.78
O=C(CCC(F)F)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937658	0	29	-1.0	-47.36	278.70	-0.13	-47.49
CC=C(CC)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937659	0	33	-1.0	-51.65	295.95	0.90	-50.75
O=C(CC1OCCO1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937660	0	32	-1.0	-51.37	291.67	-1.73	-53.10
COC(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CC1	REAL250004937661	0	34	-1.0	-50.35	307.37	0.51	-49.84
CC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=CC=N1	REAL250004937662	0	32	-1.0	-49.68	298.94	0.07	-49.61
CC(C)(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C(F)F	REAL250004937663	0	32	-1.0	-45.89	294.60	0.23	-45.66
O=C(C[C@H]1CCOC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937664	0	34	-1.0	-48.66	299.26	-1.06	-49.72
CSC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004937665	0	31	-1.0	-48.91	299.54	0.69	-48.22
CCC(C)CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937666	0	38	-1.0	-48.33	323.34	1.55	-46.78
CC1(C)CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004937667	0	36	-1.0	-49.82	311.56	1.22	-48.60
CC1=COC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=C1C	REAL250004937668	0	33	-1.0	-53.61	303.86	0.45	-53.16
O=C(COC(F)F)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937669	0	27	-1.0	-49.37	268.86	-1.55	-50.92
CN1N=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=N1	REAL250004937670	0	29	-1.0	-51.70	280.92	-2.73	-54.43
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937671	0	33	-1.0	-54.54	308.46	0.57	-53.97
CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC=CCC1	REAL250004937672	0	37	-1.0	-49.03	314.93	1.62	-47.41
O=C(CC1CCC2CC21)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937673	0	37	-1.0	-48.75	316.15	2.12	-46.63
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937674	0	33	-1.0	-50.36	297.84	1.06	-49.30
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CC1(F)F	REAL250004937675	0	27	-1.0	-47.94	268.05	-0.23	-48.17
CC(C)CCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937676	0	38	-1.0	-48.32	326.60	1.67	-46.65
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=NSC=C1	REAL250004937677	0	26	-1.0	-53.71	267.16	-1.41	-55.12
C#CCOC(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937678	0	32	-1.0	-53.42	305.13	0.30	-53.12
CCC(C)=CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937679	0	33	-1.0	-50.18	295.56	0.86	-49.32
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937680	0	33	-1.0	-48.90	293.73	0.44	-48.46
O=C(CSC1CC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937681	0	31	-1.0	-49.71	299.65	0.99	-48.72
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@H]1C[C@@H]1C1CC1	REAL250004937682	0	34	-1.0	-50.63	308.74	1.87	-48.76
CCN1N=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=N1	REAL250004937683	0	32	-1.0	-51.85	302.75	-1.89	-53.74
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937684	0	36	-1.0	-49.41	314.13	1.13	-48.28
CCC1CC1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937685	0	33	-1.0	-50.38	297.84	1.06	-49.32
CC(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C(C)(F)F	REAL250004937686	0	32	-1.0	-53.64	292.64	0.26	-53.38
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937687	0	32	-1.0	-44.90	297.95	-1.16	-46.06
N#CCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937688	0	30	-1.0	-51.82	286.89	0.12	-51.70
N#CC1(CC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004937689	0	31	-1.0	-55.53	292.54	0.42	-55.11
CCCC(OC)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937690	0	36	-1.0	-50.07	320.13	0.42	-49.65
CN1C=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=N1	REAL250004937691	0	30	-1.0	-59.59	286.03	-1.10	-60.69
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937692	0	36	-1.0	-50.24	319.35	1.84	-48.40
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CN=CS1	REAL250004937693	0	26	-1.0	-49.97	268.33	-1.71	-51.68
CC1=NC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=C(C)O1	REAL250004937694	0	32	-1.0	-54.55	299.41	-2.83	-57.38
O=C(CCCC1CC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937695	0	36	-1.0	-48.42	319.15	1.95	-46.47
CC1CC1CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937696	0	33	-1.0	-48.94	296.85	1.04	-47.90
CN1C=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)N=N1	REAL250004937697	0	29	-1.0	-54.60	281.53	-2.57	-57.17
CN1C=NC=C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937698	0	30	-1.0	-51.80	281.32	0.75	-51.05
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937699	0	34	-1.0	-48.23	308.43	1.13	-47.10
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1(F)CCOC1	REAL250004937700	0	31	-1.0	-47.34	284.73	-1.86	-49.20
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1(CCF)CC1	REAL250004937701	0	33	-1.0	-48.53	304.03	0.95	-47.58
CC(C)(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CC1	REAL250004937702	0	36	-1.0	-50.12	308.52	1.28	-48.84
N#CCCCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937703	0	36	-1.0	-53.33	329.89	1.68	-51.65
CC1CC=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004937704	0	37	-1.0	-51.85	318.77	2.05	-49.80
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)N=N1	REAL250004937705	0	31	-1.0	-55.07	294.69	-1.16	-56.23
CC(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CCC1	REAL250004937706	0	36	-1.0	-49.14	311.40	1.47	-47.67
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937707	0	33	-1.0	-59.76	304.49	-0.46	-60.22
CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)N(C)N=C1	REAL250004937708	0	33	-1.0	-48.57	299.49	0.05	-48.52
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004937709	0	29	-1.0	-45.22	284.01	-0.02	-45.24
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CC2C=CC1C2	REAL250004937710	0	35	-1.0	-50.13	301.15	1.55	-48.58
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CCC2CC2C1	REAL250004937711	0	37	-1.0	-49.41	313.84	2.02	-47.39
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CC12CC2	REAL250004937712	0	31	-1.0	-50.64	287.50	1.09	-49.55
CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1(F)F	REAL250004937713	0	30	-1.0	-49.31	285.67	0.48	-48.83
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C(F)=C1CCC1	REAL250004937714	0	31	-1.0	-50.53	290.02	0.89	-49.64
CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1F	REAL250004937715	0	30	-1.0	-53.98	279.45	0.40	-53.58
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937716	0	36	-1.0	-48.33	311.49	0.95	-47.38
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CC2(CCC2)C1	REAL250004937717	0	37	-1.0	-49.86	320.14	1.97	-47.89
CCN1C=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=N1	REAL250004937718	0	33	-1.0	-59.87	307.34	-0.25	-60.12
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1(F)CC1	REAL250004937719	0	27	-1.0	-48.55	261.72	-0.32	-48.87
O=C(C=CC1CCCC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937720	0	37	-1.0	-50.84	323.45	2.11	-48.73
COC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004937721	0	31	-1.0	-48.44	285.15	-1.15	-49.59
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CCC(=O)C1	REAL250004937722	0	32	-1.0	-47.15	291.56	-0.19	-47.34
CN1C=CC(CC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=N1	REAL250004937723	0	33	-1.0	-58.11	306.57	-0.41	-58.52
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1(CF)CCC1	REAL250004937724	0	33	-1.0	-46.07	295.07	0.75	-45.32
N#CCCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937725	0	33	-1.0	-49.24	308.39	0.90	-48.34
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1(CF)CC1	REAL250004937726	0	30	-1.0	-46.39	279.48	0.39	-46.00
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1C[C@H]1C1CCC1	REAL250004937727	0	37	-1.0	-51.01	324.72	2.36	-48.65
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@]12C[C@H]1COC2	REAL250004937728	0	32	-1.0	-51.74	291.40	-1.18	-52.92
CCCC(C)(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937729	0	38	-1.0	-49.94	320.70	1.29	-48.65
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CC2CC2C1	REAL250004937730	0	34	-1.0	-49.19	296.96	1.38	-47.81
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CCCC2CC21	REAL250004937731	0	37	-1.0	-49.79	313.79	1.95	-47.84
CC1=C(CC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)OC=C1	REAL250004937732	0	33	-1.0	-51.51	305.85	0.59	-50.92
CC1(C)CCC1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937733	0	36	-1.0	-49.21	307.02	1.16	-48.05
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CC(C)(CC#N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937842	0	33	-1.0	-42.74	302.01	0.23	-42.51
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CC1CCC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)O1	REAL250004937845	0	34	-1.0	-53.42	301.90	0.11	-53.31
CC1(C)CC1(C#N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937846	0	34	-1.0	-46.60	310.42	0.98	-45.62
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937847	0	37	-1.0	-49.10	316.40	1.98	-47.12
CC1=CCC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004937848	0	37	-1.0	-49.29	319.41	1.89	-47.40
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937849	0	34	-1.0	-49.72	298.31	1.50	-48.22
CCC=CC=CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937850	0	34	-1.0	-50.89	314.39	1.65	-49.24
O=C(CC1CC=CC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937851	0	34	-1.0	-49.13	300.58	1.35	-47.78
O=C(CCCCCF)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937852	0	35	-1.0	-49.28	315.63	1.30	-47.98
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CC(=O)CO1	REAL250004937853	0	30	-1.0	-48.77	283.63	-1.63	-50.40
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937854	0	32	-1.0	-49.91	298.94	-1.86	-51.77
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@]12C[C@H]1[C@H](F)C2	REAL250004937855	0	31	-1.0	-53.02	290.12	0.92	-52.10
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937856	0	37	-1.0	-49.06	318.09	2.19	-46.87
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CCCOC1	REAL250004937857	0	32	-1.0	-50.86	289.23	-0.96	-51.82
C=CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCC1	REAL250004937858	0	34	-1.0	-50.84	299.58	1.43	-49.41
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCN3C=CN=N3)C[C@H]12	REAL250004937859	0	34	-1.0	-51.57	303.16	1.44	-50.13
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1COC(=O)O1	REAL250004937860	0	28	-1.0	-49.81	273.15	-0.85	-50.66
CO[C@H](C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937861	0	30	-1.0	-51.15	277.48	-1.20	-52.35
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004937862	0	34	-1.0	-49.94	297.76	1.36	-48.58
CC1=CC=NC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=C1	REAL250004937863	0	32	-1.0	-56.48	299.51	0.01	-56.47
CC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=NN1C	REAL250004937864	0	33	-1.0	-60.27	305.36	-0.63	-60.90
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937865	0	37	-1.0	-49.19	324.82	2.29	-46.90
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1CC1(F)F	REAL250004937866	0	27	-1.0	-48.48	268.07	-0.23	-48.71
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@H]1CC1(F)F	REAL250004937867	0	27	-1.0	-47.98	268.07	-0.23	-48.21
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCN3C=CN=N3)C[C@@H]12	REAL250004937868	0	34	-1.0	-52.11	304.51	1.48	-50.63
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1CCC(=O)O1	REAL250004937869	0	30	-1.0	-54.72	282.91	0.06	-54.66
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C(F)C1CCC1	REAL250004937870	0	33	-1.0	-48.27	296.79	0.89	-47.38
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C12CC(C1)OC2	REAL250004937871	0	32	-1.0	-48.52	288.91	-1.37	-49.89
C[C@H]1C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)[C@H]1C	REAL250004937872	0	33	-1.0	-51.06	295.94	0.94	-50.12
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937873	0	34	-1.0	-51.05	296.73	-1.22	-52.27
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1C[C@@H]1C(F)F	REAL250004937874	0	30	-1.0	-54.64	278.20	0.46	-54.18
N#CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC(=O)C1	REAL250004937875	0	30	-1.0	-43.54	293.39	-0.63	-44.17
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937876	0	36	-1.0	-49.88	320.56	0.90	-48.98
CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C=CCCC1	REAL250004937877	0	37	-1.0	-49.57	314.82	1.71	-47.86
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1(C2CCC2)CC1	REAL250004937878	0	37	-1.0	-50.74	315.32	2.14	-48.60
CC(C)(F)CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937879	0	35	-1.0	-48.18	310.08	0.92	-47.26
O=C(CN1C=NC=N1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937880	0	29	-1.0	-53.90	279.52	0.69	-53.21
C#CCOCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937881	0	29	-1.0	-52.88	284.90	-0.41	-53.29
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937882	0	29	-1.0	-51.40	277.94	0.74	-50.66
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@H]1CC(=O)N1	REAL250004937883	0	28	-1.0	-48.05	269.50	-4.45	-52.50
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1C2C3CC1CC32	REAL250004937884	0	35	-1.0	-51.50	302.11	1.77	-49.73
O=C(C=CC1CCC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004937885	0	34	-1.0	-50.83	306.53	1.55	-49.28
CC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=CN1C	REAL250004937886	0	34	-1.0	-59.73	310.53	1.24	-58.49
CC1=NC=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)O1	REAL250004937887	0	29	-1.0	-50.66	281.30	-3.41	-54.07
CC(=O)[N-]S(=O)(=O)CC1CCC2(CCOCC2)O1	REAL250004937888	0	36	-1.0	-55.00	296.62	-0.35	-55.35
CCC(=O)[N-]S(=O)(=O)CC1CCC2(CCOCC2)O1	REAL250004937889	0	39	-1.0	-55.14	316.90	0.45	-54.69
O=C([N-]S(=O)(=O)C1=CNC2=CC(Cl)=CC=C21)C1CC1	REAL250004937890	0	29	-1.0	-52.18	285.88	2.11	-50.07
CC(=O)[N-]S(=O)(=O)C1=CNC2=CC(Cl)=CC=C12	REAL250004937891	0	25	-1.0	-50.12	255.05	0.51	-49.61
CCC(=O)[N-]S(=O)(=O)C1=CNC2=CC(Cl)=CC=C12	REAL250004937892	0	28	-1.0	-50.26	275.35	1.32	-48.94
COC1=CC(S(=O)(=O)[N-]C(=O)C2CC2)=CC=C1Cl	REAL250004937893	0	29	-1.0	-46.10	280.97	1.49	-44.61
COC1=CC(S(=O)(=O)[N-]C(C)=O)=CC=C1Cl	REAL250004937894	0	25	-1.0	-44.09	250.13	-0.11	-44.20
COC1=CC(S(=O)(=O)[N-]C(=O)C(C)C)=CC=C1Cl	REAL250004937895	0	31	-1.0	-44.70	290.99	1.37	-43.33
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(OC)=C1	REAL250004937896	0	31	-1.0	-44.41	291.94	1.47	-42.94
CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(OC)=C1	REAL250004937897	0	28	-1.0	-44.26	270.44	0.71	-43.55
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004937898	0	33	-1.0	-59.13	289.16	1.46	-57.67
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004937899	0	38	-1.0	-57.35	316.78	2.04	-55.31
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004937900	0	36	-1.0	-59.25	305.32	1.96	-57.29
CCOCC(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250004937901	0	36	-1.0	-60.23	313.19	1.04	-59.19
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004937902	0	36	-1.0	-59.86	308.13	1.99	-57.87
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004937903	0	36	-1.0	-58.69	305.08	2.17	-56.52
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)CSC	REAL250004937904	0	33	-1.0	-58.56	301.67	1.12	-57.44
CCC(C)C(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250004937905	0	38	-1.0	-58.37	317.30	1.99	-56.38
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(C)=O	REAL250004937906	0	29	-1.0	-56.87	258.31	-0.14	-57.01
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004937907	0	38	-1.0	-58.85	319.05	1.89	-56.96
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004937908	0	35	-1.0	-57.84	299.17	1.35	-56.49
CCCCC(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250004937909	0	38	-1.0	-57.73	321.61	2.24	-55.49
CCCC(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250004937910	0	35	-1.0	-57.40	300.12	1.46	-55.94
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004937911	0	36	-1.0	-55.96	309.53	1.94	-54.02
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004937912	0	36	-1.0	-60.56	311.58	0.77	-59.79
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004937913	0	36	-1.0	-60.56	311.58	0.77	-59.79
C=CCCC(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250004937914	0	36	-1.0	-57.33	312.93	2.02	-55.31
CCC=CC(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250004937915	0	36	-1.0	-60.04	313.30	2.05	-57.99
CC=C(C)C(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250004937916	0	36	-1.0	-61.14	309.06	2.05	-59.09
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004937917	0	36	-1.0	-59.91	308.85	2.14	-57.77
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004937918	0	36	-1.0	-59.76	310.51	2.15	-57.61
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004937919	0	36	-1.0	-57.81	310.42	1.87	-55.94
CCC(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250004937920	0	32	-1.0	-57.03	278.62	0.69	-56.34
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004937921	0	33	-1.0	-56.82	295.84	1.49	-55.33
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004937922	0	35	-1.0	-52.81	304.97	1.46	-51.35
CCC(F)C(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250004937923	0	35	-1.0	-56.29	306.59	1.50	-54.79
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004937924	0	33	-1.0	-54.66	295.95	1.55	-53.11
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004937925	0	36	-1.0	-59.76	310.51	2.15	-57.61
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004937926	0	36	-1.0	-60.56	311.58	0.77	-59.79
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004937927	0	30	-1.0	-55.43	283.47	-1.33	-56.76
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004937928	0	28	-1.0	-58.24	270.94	-1.68	-59.92
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1	REAL250004937929	0	28	-1.0	-55.04	261.38	-1.16	-56.20
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004937930	0	31	-1.0	-58.74	288.52	0.43	-58.31
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004937931	0	33	-1.0	-53.22	289.11	-0.60	-53.82
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004937932	0	37	-1.0	-55.13	313.03	0.60	-54.53
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937933	0	36	-1.0	-53.40	315.38	0.37	-53.03
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004937934	0	28	-1.0	-57.47	279.66	-0.70	-58.17
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC=C1	REAL250004937935	0	31	-1.0	-57.27	289.24	-0.85	-58.12
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004937936	0	35	-1.0	-55.61	306.22	0.59	-55.02
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004937937	0	28	-1.0	-58.00	271.23	-1.67	-59.67
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004937938	0	31	-1.0	-54.95	277.59	-0.66	-55.61
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004937939	0	34	-1.0	-55.05	293.91	-0.06	-55.11
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004937940	0	28	-1.0	-56.63	279.68	-0.62	-57.25
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004937941	0	36	-1.0	-52.03	304.08	-0.08	-52.11
CCOCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937942	0	31	-1.0	-55.87	285.46	-1.61	-57.48
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C=C(C)C	REAL250004937943	0	31	-1.0	-55.82	280.27	-0.66	-56.48
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004937944	0	36	-1.0	-53.65	311.45	0.09	-53.56
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004937945	0	31	-1.0	-57.08	292.90	-1.89	-58.97
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004937946	0	35	-1.0	-54.50	304.88	0.48	-54.02
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004937947	0	32	-1.0	-58.27	292.57	0.29	-57.98
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)SC	REAL250004937948	0	31	-1.0	-55.52	292.49	-0.96	-56.48
COCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937949	0	34	-1.0	-54.93	306.05	-2.12	-57.05
CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937950	0	34	-1.0	-56.49	305.68	-0.92	-57.41
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CNC=C1C	REAL250004937951	0	32	-1.0	-63.01	293.85	-1.09	-64.10
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004937952	0	37	-1.0	-54.50	314.08	0.67	-53.83
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004937953	0	31	-1.0	-54.52	277.27	-0.45	-54.97
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937954	0	36	-1.0	-53.12	305.69	0.56	-52.56
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)O1	REAL250004937955	0	31	-1.0	-59.09	292.83	-0.84	-59.93
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)C=CO1	REAL250004937956	0	31	-1.0	-58.65	288.78	-0.97	-59.62
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CSC	REAL250004937957	0	28	-1.0	-54.37	273.94	-1.54	-55.91
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937958	0	33	-1.0	-54.05	289.55	-0.66	-54.71
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCSC	REAL250004937959	0	31	-1.0	-51.38	295.62	-0.73	-52.11
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004937960	0	33	-1.0	-54.33	291.31	-0.77	-55.10
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C	REAL250004937961	0	30	-1.0	-53.55	271.43	-1.31	-54.86
CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937962	0	33	-1.0	-53.50	293.88	-0.41	-53.91
CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937963	0	30	-1.0	-53.31	272.38	-1.19	-54.50
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004937964	0	31	-1.0	-53.93	281.79	-0.40	-54.33
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C=C(C)C1CC1	REAL250004937965	0	35	-1.0	-56.01	307.78	0.79	-55.22
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004937966	0	35	-1.0	-57.59	306.29	0.67	-56.92
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004937967	0	31	-1.0	-56.07	283.83	-1.89	-57.96
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937968	0	37	-1.0	-55.41	323.55	0.88	-54.53
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)OC	REAL250004937969	0	31	-1.0	-56.07	283.83	-1.89	-57.96
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004937970	0	37	-1.0	-53.35	318.75	0.87	-52.48
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004937971	0	34	-1.0	-56.23	305.73	-0.89	-57.12
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004937972	0	32	-1.0	-50.18	291.40	-4.36	-54.54
CCCOCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937973	0	34	-1.0	-55.78	306.95	-0.81	-56.59
CCC(OC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937974	0	34	-1.0	-56.42	300.49	-1.19	-57.61
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004937975	0	31	-1.0	-52.18	287.43	-1.40	-53.58
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937976	0	36	-1.0	-55.13	305.54	-0.28	-55.41
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)OC	REAL250004937977	0	34	-1.0	-55.37	303.69	-1.34	-56.71
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004937978	0	27	-1.0	-60.79	274.23	-2.78	-63.57
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937979	0	34	-1.0	-56.80	301.89	0.23	-56.57
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)OC=N1	REAL250004937980	0	30	-1.0	-59.39	283.72	-4.32	-63.71
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004937981	0	37	-1.0	-56.01	313.22	0.45	-55.56
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004937982	0	27	-1.0	-59.33	265.74	-5.15	-64.48
COCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937983	0	34	-1.0	-51.64	304.26	-2.20	-53.84
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937984	0	32	-1.0	-56.07	298.36	-1.04	-57.11
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937985	0	31	-1.0	-53.13	285.19	-0.63	-53.76
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004937986	0	34	-1.0	-53.50	303.97	0.39	-53.11
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004937987	0	36	-1.0	-53.49	305.45	-0.11	-53.60
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)OC	REAL250004937988	0	34	-1.0	-57.29	297.33	-1.44	-58.73
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937989	0	36	-1.0	-54.34	311.05	0.10	-54.24
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004937990	0	32	-1.0	-54.37	286.42	-0.19	-54.56
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004937991	0	34	-1.0	-54.35	298.76	0.12	-54.23
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937992	0	31	-1.0	-55.98	285.56	-0.59	-56.57
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2OC)CC1	REAL250004937993	0	34	-1.0	-56.80	303.77	0.00	-56.80
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004937994	0	37	-1.0	-53.76	320.61	0.88	-52.88
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004937995	0	30	-1.0	-55.92	278.59	-2.07	-57.99
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004937996	0	34	-1.0	-54.73	300.71	0.15	-54.58
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2OC)CCC1	REAL250004937997	0	37	-1.0	-57.00	313.95	0.38	-56.62
CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004937998	0	34	-1.0	-51.60	306.41	-1.92	-53.52
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004937999	0	34	-1.0	-55.97	296.11	-0.12	-56.09
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938000	0	34	-1.0	-53.40	306.69	0.15	-53.25
CCCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2OC)CC1	REAL250004938001	0	37	-1.0	-57.33	325.25	0.78	-56.55
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004938002	0	32	-1.0	-57.68	288.90	-0.06	-57.74
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004938003	0	32	-1.0	-63.57	297.66	-0.04	-63.61
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004938004	0	32	-1.0	-57.63	290.06	0.03	-57.60
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938005	0	37	-1.0	-55.42	315.05	0.70	-54.72
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938006	0	31	-1.0	-56.92	281.31	-0.59	-57.51
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004938007	0	35	-1.0	-56.51	308.69	0.78	-55.73
CCC(=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC)CC	REAL250004938008	0	37	-1.0	-55.37	320.65	0.84	-54.53
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004938009	0	37	-1.0	-56.70	315.11	0.50	-56.20
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004938010	0	34	-1.0	-54.99	297.30	-0.06	-55.05
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004938011	0	31	-1.0	-55.60	281.08	-0.49	-56.09
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C=CSC	REAL250004938012	0	29	-1.0	-54.77	286.54	-1.06	-55.83
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004938013	0	34	-1.0	-55.17	297.97	0.05	-55.12
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004938014	0	31	-1.0	-55.66	291.62	-0.83	-56.49
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)CCC1	REAL250004938015	0	35	-1.0	-57.73	305.87	0.63	-57.10
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004938016	0	34	-1.0	-55.18	297.98	0.04	-55.14
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004938017	0	32	-1.0	-50.91	288.10	-2.82	-53.73
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004938018	0	37	-1.0	-55.65	309.96	0.43	-55.22
C#CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938019	0	35	-1.0	-53.40	321.16	0.89	-52.51
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)N=CO1	REAL250004938020	0	30	-1.0	-55.18	283.60	-4.35	-59.53
C#CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938021	0	33	-1.0	-52.38	312.19	-1.38	-53.76
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004938022	0	37	-1.0	-55.32	314.54	0.55	-54.77
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004938023	0	29	-1.0	-49.97	278.38	-1.53	-51.50
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004938024	0	33	-1.0	-56.32	295.56	-1.75	-58.07
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938025	0	35	-1.0	-55.79	321.49	1.06	-54.73
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004938026	0	35	-1.0	-55.30	304.47	0.50	-54.80
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CNC(C)=O	REAL250004938027	0	31	-1.0	-51.56	289.54	-4.28	-55.84
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938028	0	32	-1.0	-54.87	299.66	0.11	-54.76
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004938029	0	34	-1.0	-53.70	301.84	0.08	-53.62
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938030	0	36	-1.0	-53.30	307.34	0.08	-53.22
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004938031	0	31	-1.0	-55.70	282.76	-0.50	-56.20
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C)=C1	REAL250004938032	0	31	-1.0	-58.13	293.13	-0.83	-58.96
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004938033	0	31	-1.0	-61.42	289.93	-2.51	-63.93
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004938034	0	33	-1.0	-51.41	293.36	-0.57	-51.98
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004938035	0	31	-1.0	-55.00	291.59	-1.00	-56.00
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004938036	0	31	-1.0	-55.70	282.76	-0.50	-56.20
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004938037	0	29	-1.0	-55.51	279.31	-1.64	-57.15
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004938038	0	31	-1.0	-53.81	284.04	-0.62	-54.43
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004938039	0	30	-1.0	-47.81	282.45	-2.81	-50.62
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004938040	0	27	-1.0	-56.99	274.96	-2.64	-59.63
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004938041	0	34	-1.0	-45.54	303.34	-0.46	-46.00
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004938042	0	30	-1.0	-52.24	285.04	-0.93	-53.17
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938043	0	34	-1.0	-57.21	302.29	0.10	-57.11
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004938044	0	37	-1.0	-55.39	317.88	0.43	-54.96
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004938045	0	28	-1.0	-53.84	275.20	-2.23	-56.07
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004938046	0	30	-1.0	-56.69	287.27	-3.54	-60.23
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938047	0	34	-1.0	-55.93	304.15	0.28	-55.65
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004938048	0	28	-1.0	-52.98	274.37	-1.01	-53.99
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004938049	0	27	-1.0	-59.11	273.48	-2.21	-61.32
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938050	0	33	-1.0	-58.35	311.46	-0.38	-58.73
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938051	0	34	-1.0	-55.60	302.05	0.10	-55.50
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938052	0	34	-1.0	-53.97	300.07	-0.37	-54.34
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004938053	0	35	-1.0	-56.11	315.07	1.06	-55.05
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938054	0	37	-1.0	-54.76	320.47	0.33	-54.43
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938055	0	34	-1.0	-55.21	298.68	0.28	-54.93
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004938056	0	31	-1.0	-56.75	293.25	-0.69	-57.44
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004938057	0	32	-1.0	-61.40	298.89	-0.35	-61.75
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004938058	0	31	-1.0	-65.36	292.35	-1.90	-67.26
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938059	0	37	-1.0	-55.73	325.66	1.05	-54.68
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004938060	0	27	-1.0	-54.70	274.64	-2.49	-57.19
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004938061	0	37	-1.0	-53.56	325.50	1.14	-52.42
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004938062	0	34	-1.0	-54.10	301.11	0.23	-53.87
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004938063	0	30	-1.0	-59.67	287.84	-3.37	-63.04
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004938064	0	31	-1.0	-56.08	287.63	-0.04	-56.12
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938065	0	35	-1.0	-53.29	314.77	0.32	-52.97
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004938066	0	37	-1.0	-55.52	314.82	0.51	-55.01
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004938067	0	37	-1.0	-54.67	317.72	0.71	-53.96
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004938068	0	32	-1.0	-56.22	293.82	0.31	-55.91
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004938069	0	31	-1.0	-50.99	287.26	-0.40	-51.39
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938070	0	37	-1.0	-53.68	316.49	0.17	-53.51
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004938071	0	28	-1.0	-53.56	268.04	-1.11	-54.67
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(OC)CC1	REAL250004938072	0	32	-1.0	-53.78	291.71	-1.98	-55.76
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004938073	0	33	-1.0	-51.69	297.88	-0.96	-52.65
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004938074	0	34	-1.0	-54.20	314.90	0.08	-54.12
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004938075	0	31	-1.0	-51.14	285.80	-0.41	-51.55
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004938076	0	33	-1.0	-56.88	297.64	-1.98	-58.86
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004938077	0	35	-1.0	-55.05	305.16	0.67	-54.38
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004938078	0	37	-1.0	-56.42	314.28	0.31	-56.11
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938079	0	34	-1.0	-55.79	307.06	0.18	-55.61
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=COC=C1C	REAL250004938080	0	31	-1.0	-57.96	290.09	-0.97	-58.93
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004938081	0	30	-1.0	-48.61	277.22	-1.19	-49.80
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004938082	0	33	-1.0	-55.12	297.01	-1.77	-56.89
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004938083	0	35	-1.0	-55.09	305.29	0.68	-54.41
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004938084	0	35	-1.0	-54.91	309.95	0.73	-54.18
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CON=C1C	REAL250004938085	0	30	-1.0	-51.15	284.98	-1.60	-52.75
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004938086	0	29	-1.0	-59.81	279.37	-2.56	-62.37
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938087	0	32	-1.0	-56.72	297.83	-2.31	-59.03
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=NOC=C1C	REAL250004938088	0	30	-1.0	-60.66	284.21	-1.75	-62.41
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004938089	0	29	-1.0	-57.98	282.17	-3.97	-61.95
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C)=CO1	REAL250004938090	0	31	-1.0	-58.47	292.83	-0.99	-59.46
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)N=CN1	REAL250004938091	0	31	-1.0	-55.08	287.62	-1.60	-56.68
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938092	0	37	-1.0	-51.63	312.73	0.33	-51.30
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004938093	0	32	-1.0	-56.74	295.80	-0.82	-57.56
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004938094	0	35	-1.0	-55.63	305.54	1.04	-54.59
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004938095	0	29	-1.0	-64.79	279.94	-2.25	-67.04
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004938096	0	30	-1.0	-52.61	285.83	-1.55	-54.16
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004938097	0	35	-1.0	-57.83	306.81	0.62	-57.21
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004938098	0	35	-1.0	-55.68	306.24	0.37	-55.31
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938099	0	37	-1.0	-52.47	322.43	0.64	-51.83
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004938100	0	35	-1.0	-54.62	305.83	0.37	-54.25
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004938101	0	37	-1.0	-53.73	320.32	0.75	-52.98
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004938102	0	31	-1.0	-53.60	284.23	-0.57	-54.17
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004938103	0	31	-1.0	-57.83	289.41	-0.35	-58.18
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004938104	0	33	-1.0	-49.05	296.31	-0.69	-49.74
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004938105	0	33	-1.0	-57.21	296.93	-0.70	-57.91
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938106	0	37	-1.0	-53.54	328.04	0.80	-52.74
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004938107	0	29	-1.0	-49.73	282.37	-0.74	-50.47
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004938108	0	29	-1.0	-61.98	278.31	-0.88	-62.86
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938109	0	34	-1.0	-53.24	306.80	0.03	-53.21
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C=C(C)C(C)C	REAL250004938110	0	37	-1.0	-55.76	318.87	0.59	-55.17
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)=C1CC1	REAL250004938111	0	32	-1.0	-57.48	295.75	0.37	-57.11
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004938112	0	31	-1.0	-54.92	284.24	-0.56	-55.48
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938113	0	30	-1.0	-52.41	278.85	-1.15	-53.56
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004938114	0	37	-1.0	-56.37	311.57	0.32	-56.05
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C)OCC1	REAL250004938115	0	33	-1.0	-55.58	295.54	-1.30	-56.88
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004938116	0	31	-1.0	-54.51	288.56	-5.14	-59.65
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004938117	0	28	-1.0	-50.59	268.16	-1.06	-51.65
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004938118	0	29	-1.0	-54.37	281.18	-2.78	-57.15
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCC=C(C)C	REAL250004938119	0	37	-1.0	-53.65	324.28	0.80	-52.85
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004938120	0	32	-1.0	-56.19	296.41	0.24	-55.95
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)=CC1CC1	REAL250004938121	0	35	-1.0	-57.21	312.21	0.95	-56.26
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004938122	0	31	-1.0	-55.70	282.76	-0.50	-56.20
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004938123	0	37	-1.0	-56.19	323.22	0.83	-55.36
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004938124	0	33	-1.0	-58.49	295.01	-2.02	-60.51
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004938125	0	35	-1.0	-54.52	304.86	0.49	-54.03
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004938126	0	33	-1.0	-53.94	301.48	-0.79	-54.73
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004938127	0	34	-1.0	-46.82	308.33	-0.58	-47.40
CCSCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938128	0	31	-1.0	-54.62	295.41	-0.63	-55.25
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004938129	0	35	-1.0	-55.29	304.64	0.75	-54.54
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938130	0	35	-1.0	-56.27	320.73	0.85	-55.42
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004938131	0	35	-1.0	-54.44	306.90	0.58	-53.86
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004938132	0	33	-1.0	-55.88	295.54	-1.74	-57.62
C=CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2OC)CCC1	REAL250004938133	0	35	-1.0	-56.25	305.90	0.64	-55.61
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004938134	0	35	-1.0	-57.35	309.49	0.64	-56.71
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)OC	REAL250004938135	0	31	-1.0	-56.05	283.80	-1.86	-57.91
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004938136	0	35	-1.0	-56.26	299.82	0.50	-55.76
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004938137	0	28	-1.0	-53.49	272.84	-0.96	-54.45
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004938138	0	28	-1.0	-53.36	272.87	-0.97	-54.33
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004938139	0	35	-1.0	-57.90	310.79	0.67	-57.23
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004938140	0	33	-1.0	-53.46	295.23	-2.16	-55.62
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004938141	0	34	-1.0	-54.58	294.08	-0.02	-54.60
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004938142	0	30	-1.0	-58.52	285.83	-0.09	-58.61
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938143	0	30	-1.0	-57.79	291.24	-1.08	-58.87
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250004938144	0	30	-1.0	-56.82	284.23	0.00	-56.82
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004938145	0	29	-1.0	-52.25	275.25	-5.36	-57.61
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004938146	0	35	-1.0	-56.15	312.84	0.77	-55.38
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C)O1	REAL250004938147	0	30	-1.0	-55.58	287.64	-4.23	-59.81
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CO2)C=C1	REAL250004938148	0	33	-1.0	-56.54	296.45	1.54	-55.00
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004938149	0	33	-1.0	-53.71	287.93	2.06	-51.65
CC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938150	0	38	-1.0	-51.58	314.21	2.61	-48.97
CCCCCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938151	0	41	-1.0	-51.95	341.89	3.60	-48.35
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=C2)C=C1	REAL250004938152	0	33	-1.0	-56.65	297.77	1.56	-55.09
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC2)C=C1	REAL250004938153	0	36	-1.0	-53.68	304.13	2.56	-51.12
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2)C=C1	REAL250004938154	0	39	-1.0	-53.44	321.17	3.15	-50.29
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C)C=C1	REAL250004938155	0	41	-1.0	-50.59	329.59	3.14	-47.45
CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938156	0	36	-1.0	-54.11	310.56	1.59	-52.52
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938157	0	36	-1.0	-54.25	305.59	2.55	-51.70
CC(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938158	0	41	-1.0	-52.12	336.95	3.32	-48.80
CC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938159	0	36	-1.0	-54.27	309.29	2.73	-51.54
CCC(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938160	0	41	-1.0	-51.85	330.48	3.76	-48.09
CSCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938161	0	33	-1.0	-52.67	299.45	1.68	-50.99
CCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938162	0	38	-1.0	-52.79	316.08	2.57	-50.22
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1	REAL250004938163	0	38	-1.0	-53.09	317.83	2.47	-50.62
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938164	0	35	-1.0	-52.13	296.93	1.92	-50.21
CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938165	0	38	-1.0	-52.08	320.39	2.82	-49.26
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938166	0	35	-1.0	-51.81	297.90	2.02	-49.79
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC2)C=C1	REAL250004938167	0	36	-1.0	-52.26	306.94	2.78	-49.48
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938168	0	36	-1.0	-54.67	310.35	1.36	-53.31
COC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938169	0	36	-1.0	-54.67	310.35	1.36	-53.31
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938170	0	41	-1.0	-53.69	330.64	2.92	-50.77
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938171	0	39	-1.0	-55.42	327.80	3.40	-52.02
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC=N2)C=C1	REAL250004938172	0	32	-1.0	-57.89	292.28	-1.93	-59.82
C=CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938173	0	37	-1.0	-54.49	323.86	2.17	-52.32
C=CCCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938174	0	36	-1.0	-51.34	310.31	2.57	-48.77
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC2)C=C1	REAL250004938175	0	39	-1.0	-52.08	330.50	3.60	-48.48
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938176	0	41	-1.0	-52.25	331.97	3.13	-49.12
CCCC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938177	0	41	-1.0	-52.86	337.57	3.33	-49.53
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1	REAL250004938178	0	37	-1.0	-52.86	311.93	3.03	-49.83
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC2)C=C1	REAL250004938179	0	39	-1.0	-52.80	324.30	3.32	-49.48
CCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938180	0	36	-1.0	-54.38	312.08	2.65	-51.73
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(N(C)C)C=C2)CC1	REAL250004938181	0	39	-1.0	-55.54	330.36	3.24	-52.30
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2=COCC2)C=C1	REAL250004938182	0	35	-1.0	-54.39	303.75	1.11	-53.28
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1)C1CC1	REAL250004938183	0	39	-1.0	-52.49	327.91	3.41	-49.08
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC2)C=C1	REAL250004938184	0	39	-1.0	-54.58	321.88	3.09	-51.49
C=CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938185	0	39	-1.0	-51.91	333.20	3.38	-48.53
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1	REAL250004938186	0	37	-1.0	-56.12	314.03	3.12	-53.00
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1	REAL250004938187	0	37	-1.0	-55.90	315.16	3.24	-52.66
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938188	0	36	-1.0	-55.52	306.83	2.63	-52.89
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(N(C)C)C=C2)C1	REAL250004938189	0	39	-1.0	-54.23	323.14	3.16	-51.07
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1	REAL250004938190	0	36	-1.0	-54.11	306.20	2.69	-51.42
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=C1	REAL250004938191	0	39	-1.0	-53.78	324.54	3.27	-50.51
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2(C)C)C=C1	REAL250004938192	0	39	-1.0	-53.66	323.51	3.25	-50.41
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)COC2)C=C1	REAL250004938193	0	37	-1.0	-49.76	314.64	0.40	-49.36
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938194	0	36	-1.0	-49.89	315.77	-1.03	-50.92
C#CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938195	0	37	-1.0	-53.33	325.17	3.32	-50.01
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC2)C=C1	REAL250004938196	0	39	-1.0	-52.15	327.44	3.28	-48.87
CCC(C)CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938197	0	41	-1.0	-51.86	333.86	3.31	-48.55
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938198	0	36	-1.0	-54.01	307.88	2.70	-51.31
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938199	0	36	-1.0	-54.18	308.28	2.71	-51.47
CCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938200	0	32	-1.0	-51.49	276.39	1.25	-50.24
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938201	0	39	-1.0	-53.85	327.44	3.48	-50.37
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938202	0	39	-1.0	-54.15	329.29	3.46	-50.69
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938203	0	39	-1.0	-54.01	327.56	3.33	-50.68
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938204	0	39	-1.0	-52.69	325.58	2.85	-49.84
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938205	0	39	-1.0	-54.32	329.68	3.47	-50.85
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)CCCC#N)C=C1	REAL250004938206	0	36	-1.0	-55.22	318.75	2.54	-52.68
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938207	0	39	-1.0	-52.63	328.71	3.47	-49.16
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1	REAL250004938208	0	37	-1.0	-54.54	318.95	3.49	-51.05
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1	REAL250004938209	0	33	-1.0	-51.76	293.17	2.07	-49.69
COC1(C(=O)[N-]S(=O)(=O)C2=CC=C(N(C)C)C=C2)CC1	REAL250004938210	0	37	-1.0	-53.72	319.09	0.95	-52.77
CCCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938211	0	39	-1.0	-54.20	333.58	3.43	-50.77
CC(CF)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938212	0	35	-1.0	-47.27	302.93	2.04	-45.23
COCC=CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938213	0	37	-1.0	-54.97	322.94	0.89	-54.08
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)COC2CC2)C=C1	REAL250004938214	0	37	-1.0	-55.02	320.93	2.37	-52.65
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=C1	REAL250004938215	0	34	-1.0	-48.18	308.93	2.48	-45.70
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=C1	REAL250004938216	0	34	-1.0	-60.74	303.91	2.33	-58.41
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938217	0	39	-1.0	-51.61	332.31	3.24	-48.37
CC(C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1)=C1CC1	REAL250004938218	0	37	-1.0	-56.09	322.30	3.59	-52.50
CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938219	0	35	-1.0	-50.81	305.37	2.08	-48.73
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)CCC(N)=O)C=C1	REAL250004938220	0	36	-1.0	-52.72	313.68	-1.93	-54.65
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2F)C=C1	REAL250004938221	0	33	-1.0	-57.73	293.11	2.10	-55.63
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1	REAL250004938222	0	37	-1.0	-54.65	322.96	3.46	-51.19
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938223	0	36	-1.0	-54.01	307.88	2.70	-51.31
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938224	0	36	-1.0	-54.65	310.35	1.35	-53.30
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CC=C(N(C)C)C=C2)[C@H]1C	REAL250004938225	0	39	-1.0	-53.33	319.62	3.35	-49.98
C#CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938226	0	35	-1.0	-56.26	317.75	2.15	-54.11
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004938227	0	35	-1.0	-55.18	309.40	3.19	-51.99
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=C1	REAL250004938228	0	34	-1.0	-51.05	301.86	-2.37	-53.42
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004938229	0	30	-1.0	-65.66	293.52	-2.28	-67.94
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1CC1	REAL250004938230	0	30	-1.0	-62.95	283.99	-1.80	-64.75
CC(C)CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938231	0	35	-1.0	-61.01	311.69	-1.26	-62.27
CCCCCC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938232	0	38	-1.0	-61.46	337.96	-0.26	-61.72
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004938233	0	30	-1.0	-67.07	293.84	-2.30	-69.37
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1CCC1	REAL250004938234	0	33	-1.0	-63.26	299.65	-1.33	-64.59
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004938235	0	36	-1.0	-63.03	316.53	-0.74	-63.77
CC(C)(C)CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938236	0	38	-1.0	-59.63	326.66	-0.80	-60.43
CCOCC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938237	0	33	-1.0	-64.58	308.04	-2.38	-66.96
CC(C)=CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938238	0	33	-1.0	-63.38	302.62	-1.35	-64.73
CC(C)CCC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938239	0	38	-1.0	-61.73	334.03	-0.53	-62.26
CC1CC1C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938240	0	33	-1.0	-63.60	305.36	-1.14	-64.74
CCC(CC)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938241	0	38	-1.0	-61.75	328.27	-0.07	-61.82
CSCC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938242	0	30	-1.0	-62.69	296.53	-2.17	-64.86
CCC(C)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938243	0	35	-1.0	-62.25	312.14	-1.30	-63.55
CC(C)(C)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938244	0	35	-1.0	-62.58	313.90	-1.39	-63.97
CC(C)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938245	0	32	-1.0	-61.65	294.02	-1.93	-63.58
CCCCC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938246	0	35	-1.0	-61.61	316.46	-1.05	-62.66
CCCC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938247	0	32	-1.0	-61.27	294.96	-1.82	-63.09
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)CC1CC1	REAL250004938248	0	33	-1.0	-61.98	304.40	-1.05	-63.03
COC(C)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938249	0	33	-1.0	-64.84	306.41	-2.63	-67.47
COC(C)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938250	0	33	-1.0	-64.84	306.41	-2.63	-67.47
CCC(C)(C)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938251	0	38	-1.0	-63.51	328.12	-0.90	-64.41
CCC=C(C)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938252	0	36	-1.0	-65.19	324.48	-0.40	-65.59
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004938253	0	29	-1.0	-66.27	288.35	-5.78	-72.05
C=CCOCC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938254	0	34	-1.0	-64.80	320.94	-1.80	-66.60
C=CCCC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938255	0	33	-1.0	-61.22	307.78	-1.27	-62.49
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004938256	0	36	-1.0	-61.66	326.58	-0.27	-61.93
CC(C)C(C)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938257	0	38	-1.0	-61.51	328.04	-0.77	-62.28
CCCC(C)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938258	0	38	-1.0	-62.53	333.64	-0.54	-63.07
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004938259	0	34	-1.0	-62.41	309.00	-0.83	-63.24
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004938260	0	36	-1.0	-62.35	321.37	-0.54	-62.89
CCC=CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938261	0	33	-1.0	-63.93	308.14	-1.22	-65.15
CCC1(C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O)CC1	REAL250004938262	0	36	-1.0	-64.83	326.53	-0.61	-65.44
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004938263	0	32	-1.0	-64.06	301.22	-2.73	-66.79
CC(C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O)C1CC1	REAL250004938264	0	36	-1.0	-61.75	323.96	-0.48	-62.23
CC1(C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O)CCC1	REAL250004938265	0	36	-1.0	-64.09	318.83	-0.79	-64.88
C=CCCCC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938266	0	36	-1.0	-61.52	329.28	-0.49	-62.01
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004938267	0	34	-1.0	-65.68	311.52	-0.69	-66.37
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004938268	0	34	-1.0	-65.29	312.64	-0.62	-65.91
CC=C(C)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938269	0	33	-1.0	-65.17	303.90	-1.22	-66.39
CC1CC(C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O)C1	REAL250004938270	0	36	-1.0	-63.23	321.20	-0.66	-63.89
CC1(C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O)CC1	REAL250004938271	0	33	-1.0	-63.77	303.68	-1.13	-64.90
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938272	0	36	-1.0	-62.75	320.59	-0.66	-63.41
CC1(C)CC1C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938273	0	36	-1.0	-62.73	320.59	-0.66	-63.39
CC1(C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O)COC1	REAL250004938274	0	34	-1.0	-65.07	310.43	-3.48	-68.55
C#CCCCC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938275	0	34	-1.0	-63.17	322.25	-0.53	-63.70
CC1(CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O)CC1	REAL250004938276	0	36	-1.0	-61.47	324.40	-0.59	-62.06
CCC(C)CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938277	0	38	-1.0	-61.19	329.92	-0.60	-61.79
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938278	0	33	-1.0	-63.61	305.36	-1.14	-64.75
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938279	0	33	-1.0	-63.61	305.37	-1.14	-64.75
CCC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938280	0	29	-1.0	-61.02	273.47	-2.60	-63.62
CC=C(CC)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938281	0	36	-1.0	-65.41	324.88	-0.53	-65.94
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938282	0	36	-1.0	-63.82	326.77	-0.37	-64.19
CCC(C)=CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938283	0	36	-1.0	-63.07	324.63	-0.57	-63.64
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938284	0	36	-1.0	-62.32	322.66	-0.99	-63.31
CCC1CC1C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938285	0	36	-1.0	-62.85	321.30	-0.43	-63.28
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)CCCC#N	REAL250004938286	0	33	-1.0	-65.47	315.82	-1.31	-66.78
CC1CC1CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938287	0	36	-1.0	-62.29	325.78	-0.39	-62.68
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004938288	0	34	-1.0	-64.00	316.43	-0.33	-64.33
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004938289	0	30	-1.0	-60.46	290.65	-1.77	-62.23
COC1(C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O)CC1	REAL250004938290	0	34	-1.0	-61.51	314.06	-2.58	-64.09
CCCC=CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938291	0	36	-1.0	-63.65	329.64	-0.44	-64.09
CC(CF)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004938292	0	32	-1.0	-56.83	299.81	-1.82	-58.65
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CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250004938551	0	35	-1.0	-46.06	309.00	2.07	-43.99
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COCCC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250004938556	0	31	-1.0	-48.44	298.06	-0.99	-49.43
CCC(SC)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250004938557	0	27	-1.0	-49.04	272.82	-0.35	-49.39
CC1(OCC(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC1	REAL250004938558	0	31	-1.0	-49.77	288.69	0.14	-49.63
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CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250004938589	0	32	-1.0	-48.42	282.07	0.14	-48.28
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COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250004938592	0	27	-1.0	-46.28	274.55	-0.30	-46.58
CC#CCCCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250004938593	0	28	-1.0	-48.45	282.08	1.01	-47.44
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COC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC1	REAL250004938597	0	28	-1.0	-47.55	267.42	-1.90	-49.45
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250004938598	0	24	-1.0	-44.32	250.14	-4.33	-48.65
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CN1CCOCC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250004938600	0	30	-1.0	-46.52	278.15	-4.33	-50.85
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCCOC1	REAL250004938601	0	31	-1.0	-50.30	279.71	-1.34	-51.64
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COC(C)CCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250004938604	0	30	-1.0	-47.22	286.19	-1.41	-48.63
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CC(C)OCCCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250004938608	0	33	-1.0	-47.52	308.78	-0.47	-47.99
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CC1(CC(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250004938615	0	27	-1.0	-46.24	262.48	0.01	-46.23
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CCC(C)CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250004938617	0	29	-1.0	-45.64	267.93	0.02	-45.62
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCCCC1	REAL250004938618	0	33	-1.0	-48.16	287.01	0.86	-47.30
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CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250004938620	0	28	-1.0	-46.88	278.85	-2.26	-49.14
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=CO1	REAL250004938621	0	24	-1.0	-50.58	253.76	-0.90	-51.48
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CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250004938623	0	33	-1.0	-48.26	291.45	0.92	-47.34
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CO1	REAL250004938624	0	28	-1.0	-44.32	266.39	-1.93	-46.25
CC(C)C(F)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250004938625	0	26	-1.0	-46.26	258.74	-0.71	-46.97
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250004938626	0	27	-1.0	-45.60	269.86	-0.62	-46.22
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COC(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C(C)C	REAL250004938630	0	30	-1.0	-47.23	280.54	0.08	-47.15
CN1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1=O	REAL250004938631	0	28	-1.0	-50.86	274.19	-2.15	-53.01
CC1(C)CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250004938632	0	33	-1.0	-48.59	290.67	0.86	-47.73
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CNC(=O)C1	REAL250004938633	0	28	-1.0	-49.15	271.43	-3.92	-53.07
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CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250004938637	0	28	-1.0	-54.69	277.68	-0.56	-55.25
CC1CCCC1CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250004938638	0	33	-1.0	-47.11	295.60	1.21	-45.90
CC(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1=CC=CC=C1	REAL250004938639	0	30	-1.0	-47.96	288.42	1.49	-46.47
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CC(=O)[N-]S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL250004939098	0	28	-1.0	-52.84	260.87	1.06	-51.78
CC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL250004939099	0	34	-1.0	-53.62	301.72	2.54	-51.08
CCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL250004939100	0	34	-1.0	-53.14	302.68	2.64	-50.50
CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL250004939101	0	31	-1.0	-53.02	281.18	1.88	-51.14
O=C([N-]S(=O)(=O)C1=CN=C2SC=CN12)C1=CC=CO1	REAL250004939102	0	25	-1.0	-53.60	263.05	0.73	-52.87
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CC(C)CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939104	0	30	-1.0	-48.74	281.24	1.81	-46.93
O=C([N-]S(=O)(=O)C1=CN=C2SC=CN12)C1=COC=C1	REAL250004939105	0	25	-1.0	-53.28	263.38	0.73	-52.55
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O=C([N-]S(=O)(=O)C1=CN=C2SC=CN12)C1CCCC1	REAL250004939107	0	31	-1.0	-50.38	286.06	2.32	-48.06
CCOCC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939108	0	28	-1.0	-51.23	277.59	0.79	-50.44
CC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939109	0	28	-1.0	-51.43	272.43	1.75	-49.68
CC1CC1C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939110	0	28	-1.0	-52.50	276.29	1.87	-50.63
CSCC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939111	0	25	-1.0	-49.99	266.07	0.87	-49.12
CCC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939112	0	30	-1.0	-49.56	281.69	1.74	-47.82
CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939113	0	30	-1.0	-49.82	283.45	1.64	-48.18
CC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939114	0	27	-1.0	-49.20	263.56	1.11	-48.09
CCCCC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939115	0	30	-1.0	-49.04	286.01	1.99	-47.05
CCCC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939116	0	27	-1.0	-49.03	264.51	1.21	-47.82
O=C(CC1CC1)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939117	0	28	-1.0	-50.99	275.33	1.95	-49.04
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939118	0	28	-1.0	-51.59	275.96	0.52	-51.07
COC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939119	0	28	-1.0	-51.59	275.96	0.52	-51.07
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939120	0	31	-1.0	-52.04	294.02	2.63	-49.41
O=C([N-]S(=O)(=O)C1=CN=C2SC=CN12)C1=COC=N1	REAL250004939121	0	24	-1.0	-55.75	259.28	-2.78	-58.53
C=CCCC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939122	0	28	-1.0	-48.62	277.32	1.77	-46.85
O=C(CCC1CC1)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939123	0	31	-1.0	-50.44	297.51	2.74	-47.70
O=C([N-]S(=O)(=O)C1=CN=C2SC=CN12)C1CC=CC1	REAL250004939124	0	29	-1.0	-51.25	279.93	2.19	-49.06
O=C(CC1CCC1)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939125	0	31	-1.0	-51.18	292.30	2.48	-48.70
CCC=CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939126	0	28	-1.0	-51.19	277.69	1.81	-49.38
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=C3SC=CN23)CC1	REAL250004939127	0	31	-1.0	-51.95	295.77	2.42	-49.53
O=C([N-]S(=O)(=O)C1=CN=C2SC=CN12)C1=COCC1	REAL250004939128	0	27	-1.0	-51.59	270.77	0.31	-51.28
CC(C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12)C1CC1	REAL250004939129	0	31	-1.0	-50.11	292.86	2.54	-47.57
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3SC=CN23)CCC1	REAL250004939130	0	31	-1.0	-51.27	288.37	2.25	-49.02
C=CCCCC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939131	0	31	-1.0	-48.91	298.82	2.55	-46.36
O=C([N-]S(=O)(=O)C1=CN=C2SC=CN12)C1=CCCC1	REAL250004939132	0	29	-1.0	-53.02	281.04	2.33	-50.69
O=C(C=C1CCC1)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939133	0	29	-1.0	-52.86	282.19	2.44	-50.42
CC=C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939134	0	28	-1.0	-52.34	273.44	1.81	-50.53
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=C3SC=CN23)C1	REAL250004939135	0	31	-1.0	-51.65	290.87	2.30	-49.35
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3SC=CN23)CC1	REAL250004939136	0	28	-1.0	-51.10	273.22	1.90	-49.20
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939137	0	31	-1.0	-51.85	291.51	2.41	-49.44
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939138	0	31	-1.0	-51.83	291.51	2.41	-49.42
C#CCCCC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939139	0	29	-1.0	-50.23	291.79	2.51	-47.72
CC1(CC(=O)[N-]S(=O)(=O)C2=CN=C3SC=CN23)CC1	REAL250004939140	0	31	-1.0	-49.27	294.01	2.47	-46.80
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939141	0	28	-1.0	-51.14	274.90	1.90	-49.24
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939142	0	28	-1.0	-51.18	274.89	1.90	-49.28
CCC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939143	0	24	-1.0	-48.66	243.01	0.44	-48.22
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939144	0	31	-1.0	-50.45	293.05	2.65	-47.80
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939145	0	31	-1.0	-51.18	296.31	2.66	-48.52
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939146	0	31	-1.0	-50.97	294.17	2.51	-48.46
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939147	0	31	-1.0	-49.66	292.21	2.04	-47.62
CCC1CC1C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939148	0	31	-1.0	-51.88	292.22	2.64	-49.24
N#CCCCC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939149	0	28	-1.0	-52.48	285.36	1.73	-50.75
CC1CC1CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939150	0	31	-1.0	-49.65	295.32	2.66	-46.99
O=C([N-]S(=O)(=O)C1=CN=C2SC=CN12)C1CC12CC2	REAL250004939151	0	29	-1.0	-53.05	287.36	2.67	-50.38
O=C([N-]S(=O)(=O)C1=CN=C2SC=CN12)C1(F)CC1	REAL250004939152	0	25	-1.0	-49.35	260.17	1.27	-48.08
CCCC=CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939153	0	31	-1.0	-51.08	299.19	2.59	-48.49
CC(CF)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939154	0	27	-1.0	-44.83	269.54	1.22	-43.61
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939155	0	26	-1.0	-46.02	274.52	1.65	-44.37
N#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939156	0	26	-1.0	-57.69	270.48	1.53	-56.16
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939157	0	31	-1.0	-48.76	298.94	2.43	-46.33
CC(C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12)=C1CC1	REAL250004939158	0	29	-1.0	-54.16	289.29	2.73	-51.43
CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939159	0	27	-1.0	-48.17	270.98	1.25	-46.92
O=C([N-]S(=O)(=O)C1=CN=C2SC=CN12)C1CC1F	REAL250004939160	0	25	-1.0	-47.78	261.71	1.29	-46.49
O=C(C=CC1CC1)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939161	0	29	-1.0	-52.57	289.96	2.60	-49.97
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939162	0	28	-1.0	-51.14	274.90	1.90	-49.24
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939163	0	28	-1.0	-53.07	277.34	0.50	-52.57
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2=CN=C3SC=CN23)[C@H]1C	REAL250004939164	0	31	-1.0	-51.22	284.56	2.42	-48.80
C#CCOCC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939165	0	27	-1.0	-53.03	283.37	1.32	-51.71
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250004939166	0	27	-1.0	-52.38	276.39	2.39	-49.99
O=C([N-]S(=O)(=O)CC12CC3CC(CC(C3)O1)C2)C1CC1	REAL250004939167	0	40	-1.0	-57.12	307.94	3.09	-54.03
CC(=O)[N-]S(=O)(=O)CC12CC3CC(CC(C3)O1)C2	REAL250004939168	0	36	-1.0	-54.76	277.26	1.52	-53.24
CCC(=O)[N-]S(=O)(=O)CC12CC3CC(CC(C3)O1)C2	REAL250004939169	0	39	-1.0	-54.93	297.55	2.31	-52.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC2)C2=NC=CC=C12	REAL250004939170	0	33	-1.0	-65.84	293.15	2.83	-63.01
CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C2=CC=CN=C21	REAL250004939171	0	29	-1.0	-63.50	262.31	1.23	-62.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C)C2=NC=CC=C12	REAL250004939172	0	35	-1.0	-64.00	303.18	2.70	-61.30
CCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C2=CC=CN=C21	REAL250004939173	0	35	-1.0	-63.94	304.12	2.81	-61.13
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C2=CC=CN=C21	REAL250004939174	0	32	-1.0	-63.50	282.62	2.04	-61.46
CC(=O)[N-]S(=O)(=O)CC1CCC2(CCCCCC2)O1	REAL250004939175	0	41	-1.0	-54.49	312.20	2.96	-51.53
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC=CO2)C=C1	REAL250004939176	0	32	-1.0	-54.68	297.80	1.70	-52.98
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2)C=C1	REAL250004939177	0	32	-1.0	-51.64	288.27	2.18	-49.46
COC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)C)C=C1	REAL250004939178	0	37	-1.0	-49.79	315.97	2.72	-47.07
CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939179	0	40	-1.0	-50.03	342.24	3.72	-46.31
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=COC=C2)C=C1	REAL250004939180	0	32	-1.0	-55.44	298.12	1.69	-53.75
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC2)C=C1	REAL250004939181	0	35	-1.0	-51.63	304.48	2.68	-48.95
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCCC2)C=C1	REAL250004939182	0	38	-1.0	-51.72	320.81	3.26	-48.46
COC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)(C)C)C=C1	REAL250004939183	0	40	-1.0	-48.50	330.94	3.19	-45.31
CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939184	0	35	-1.0	-52.92	312.32	1.61	-51.31
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C=C(C)C)C=C1	REAL250004939185	0	35	-1.0	-52.19	307.44	2.65	-49.54
COC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC(C)C)C=C1	REAL250004939186	0	40	-1.0	-50.24	338.31	3.45	-46.79
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2C)C=C1	REAL250004939187	0	35	-1.0	-52.32	309.64	2.85	-49.47
CCC(CC)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939188	0	40	-1.0	-50.12	332.27	3.97	-46.15
COC1=CC=C(CS(=O)(=O)[N-]C(=O)CSC)C=C1	REAL250004939189	0	32	-1.0	-51.26	300.81	1.82	-49.44
CCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939190	0	37	-1.0	-50.93	316.42	2.69	-48.24
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(C)C)C=C1	REAL250004939191	0	37	-1.0	-51.10	318.18	2.60	-48.50
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C)C=C1	REAL250004939192	0	34	-1.0	-50.23	298.29	2.06	-48.17
CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939193	0	37	-1.0	-50.12	320.74	2.94	-47.18
CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939194	0	34	-1.0	-50.04	299.24	2.16	-47.88
COC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CC2)C=C1	REAL250004939195	0	35	-1.0	-50.68	308.68	2.93	-47.75
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)OC)C=C1	REAL250004939196	0	35	-1.0	-53.22	310.69	1.37	-51.85
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)OC)C=C1	REAL250004939197	0	35	-1.0	-53.22	310.69	1.37	-51.85
CCC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939198	0	40	-1.0	-52.04	332.40	3.09	-48.95
CCC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939199	0	38	-1.0	-53.58	328.76	3.59	-49.99
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=COC=N2)C=C1	REAL250004939200	0	31	-1.0	-55.47	292.63	-1.79	-57.26
C=CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939201	0	36	-1.0	-53.21	325.22	2.19	-51.02
C=CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939202	0	35	-1.0	-49.79	312.05	2.72	-47.07
COC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC2CC2)C=C1	REAL250004939203	0	38	-1.0	-50.25	330.86	3.72	-46.53
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C(C)C)C=C1	REAL250004939204	0	40	-1.0	-50.24	332.32	3.22	-47.02
CCCC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939205	0	40	-1.0	-51.03	337.92	3.45	-47.58
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC=CC2)C=C1	REAL250004939206	0	36	-1.0	-51.09	313.28	3.17	-47.92
COC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CCC2)C=C1	REAL250004939207	0	38	-1.0	-50.96	325.66	3.46	-47.50
CCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939208	0	35	-1.0	-52.53	312.42	2.77	-49.76
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(OC)C=C2)CC1	REAL250004939209	0	38	-1.0	-53.40	330.48	3.39	-50.01
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=COCC2)C=C1	REAL250004939210	0	34	-1.0	-52.70	305.50	1.25	-51.45
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C2CC2)C=C1	REAL250004939211	0	38	-1.0	-51.50	327.59	3.49	-48.01
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CCC2)C=C1	REAL250004939212	0	38	-1.0	-52.68	323.00	3.23	-49.45
C=CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939213	0	38	-1.0	-50.10	333.55	3.50	-46.60
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CCCC2)C=C1	REAL250004939214	0	36	-1.0	-54.38	315.79	3.30	-51.08
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C=C2CCC2)C=C1	REAL250004939215	0	36	-1.0	-54.05	316.92	3.38	-50.67
CC=C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939216	0	35	-1.0	-53.76	308.17	2.77	-50.99
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC(C)C2)C=C1	REAL250004939217	0	38	-1.0	-51.91	325.47	3.33	-48.58
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)CC2)C=C1	REAL250004939218	0	35	-1.0	-52.40	307.96	2.86	-49.54
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC2(C)C)C=C1	REAL250004939219	0	38	-1.0	-51.64	324.88	3.33	-48.31
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2(C)C)C=C1	REAL250004939220	0	38	-1.0	-51.61	324.87	3.33	-48.28
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)COC2)C=C1	REAL250004939221	0	36	-1.0	-53.47	314.73	0.51	-52.96
C#CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939222	0	36	-1.0	-51.73	326.52	3.46	-48.27
COC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2(C)CC2)C=C1	REAL250004939223	0	38	-1.0	-50.36	328.68	3.40	-46.96
CCC(C)CC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939224	0	40	-1.0	-49.84	334.20	3.39	-46.45
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004939225	0	35	-1.0	-52.30	309.64	2.85	-49.45
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]2C)C=C1	REAL250004939226	0	35	-1.0	-52.32	309.64	2.85	-49.47
CCC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939227	0	31	-1.0	-49.65	277.74	1.39	-48.26
CC=C(CC)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939228	0	38	-1.0	-53.99	329.15	3.46	-50.53
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939229	0	38	-1.0	-52.43	331.05	3.62	-48.81
CCC(C)=CC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939230	0	38	-1.0	-52.05	328.76	3.42	-48.63
C=CC(C)(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939231	0	38	-1.0	-50.84	326.93	3.00	-47.84
CCC1CC1C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939232	0	38	-1.0	-52.43	331.05	3.62	-48.81
COC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCC#N)C=C1	REAL250004939233	0	35	-1.0	-53.80	320.10	2.68	-51.12
COC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2CC2C)C=C1	REAL250004939234	0	38	-1.0	-50.89	330.06	3.60	-47.29
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC23CC3)C=C1	REAL250004939235	0	36	-1.0	-52.79	320.71	3.65	-49.14
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(F)CC2)C=C1	REAL250004939236	0	32	-1.0	-49.68	294.93	2.24	-47.44
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(OC)CC2)C=C1	REAL250004939237	0	36	-1.0	-50.37	318.36	1.41	-48.96
CCCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939238	0	38	-1.0	-52.30	333.92	3.55	-48.75
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)CF)C=C1	REAL250004939239	0	34	-1.0	-45.70	304.27	2.17	-43.53
COCC=CC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939240	0	36	-1.0	-53.61	324.68	1.05	-52.56
COC1=CC=C(CS(=O)(=O)[N-]C(=O)COC2CC2)C=C1	REAL250004939241	0	36	-1.0	-53.89	322.69	2.40	-51.49
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C#N)C=C1	REAL250004939242	0	33	-1.0	-46.62	309.24	2.60	-44.02
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C#N)C=C1	REAL250004939243	0	33	-1.0	-59.04	305.30	2.43	-56.61
C=C(C)CCC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939244	0	38	-1.0	-49.95	333.70	3.39	-46.56
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)=C2CC2)C=C1	REAL250004939245	0	36	-1.0	-54.20	322.64	3.74	-50.46
CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939246	0	34	-1.0	-49.28	305.71	2.21	-47.07
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC2F)C=C1	REAL250004939247	0	32	-1.0	-55.73	294.47	2.24	-53.49
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C=CC2CC2)C=C1	REAL250004939248	0	36	-1.0	-52.86	323.31	3.58	-49.28
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004939249	0	35	-1.0	-52.30	309.64	2.85	-49.45
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)OC)C=C1	REAL250004939250	0	35	-1.0	-53.24	310.69	1.37	-51.87
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2[C@H](C)[C@@H]2C)C=C1	REAL250004939251	0	38	-1.0	-53.24	329.14	3.49	-49.75
C#CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939252	0	34	-1.0	-54.98	318.11	2.15	-52.83
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250004939253	0	34	-1.0	-53.32	311.13	3.30	-50.02
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C=C1	REAL250004939254	0	33	-1.0	-49.63	302.70	-1.89	-51.52
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004939255	0	34	-1.0	-56.65	290.43	-0.18	-56.83
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004939256	0	39	-1.0	-55.85	316.29	3.07	-52.78
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004939257	0	37	-1.0	-59.13	303.03	2.53	-56.60
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004939258	0	30	-1.0	-53.01	279.81	2.23	-50.78
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004939259	0	29	-1.0	-56.91	269.04	0.42	-56.49
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004939260	0	30	-1.0	-55.16	286.68	1.89	-53.27
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CO1	REAL250004939261	0	27	-1.0	-58.63	255.77	0.03	-58.60
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)SC=C1	REAL250004939262	0	30	-1.0	-56.88	281.45	1.75	-55.13
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)S1	REAL250004939263	0	30	-1.0	-58.08	286.39	1.88	-56.20
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004939264	0	31	-1.0	-59.51	289.02	1.48	-58.03
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004939265	0	30	-1.0	-63.05	277.91	2.22	-60.83
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004939266	0	30	-1.0	-61.20	274.84	2.09	-59.11
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC(C)C	REAL250004939267	0	32	-1.0	-55.48	275.44	1.06	-54.42
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004939268	0	36	-1.0	-57.48	299.38	2.24	-55.24
CCCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939269	0	35	-1.0	-55.79	301.70	2.02	-53.77
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004939270	0	27	-1.0	-59.94	266.00	0.94	-59.00
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)C=CO1	REAL250004939271	0	30	-1.0	-59.65	275.57	0.78	-58.87
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004939272	0	34	-1.0	-56.15	291.09	2.28	-53.87
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=COC=C1	REAL250004939273	0	27	-1.0	-59.61	256.81	0.07	-59.54
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC1	REAL250004939274	0	30	-1.0	-55.32	262.44	1.03	-54.29
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC1	REAL250004939275	0	33	-1.0	-57.33	280.26	1.57	-55.76
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939276	0	33	-1.0	-58.89	290.08	2.90	-55.99
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004939277	0	39	-1.0	-55.10	321.64	3.20	-51.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004939278	0	30	-1.0	-57.80	280.48	2.25	-55.55
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004939279	0	27	-1.0	-57.12	264.60	1.09	-56.03
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C	REAL250004939280	0	35	-1.0	-54.28	290.40	1.58	-52.70
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)C=NN1C	REAL250004939281	0	33	-1.0	-58.06	293.35	0.32	-57.74
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=N1	REAL250004939282	0	32	-1.0	-62.96	290.80	0.85	-62.11
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=C1	REAL250004939283	0	33	-1.0	-60.90	295.48	2.85	-58.05
CCOCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939284	0	30	-1.0	-58.12	271.79	0.04	-58.08
CC(C)=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939285	0	30	-1.0	-58.31	266.71	1.00	-57.31
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC(C)C	REAL250004939286	0	35	-1.0	-55.93	297.77	1.75	-54.18
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004939287	0	30	-1.0	-59.47	279.24	-0.24	-59.71
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004939288	0	34	-1.0	-56.08	290.43	2.23	-53.85
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=C(C)O1	REAL250004939289	0	33	-1.0	-58.21	296.06	1.69	-56.52
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004939290	0	28	-1.0	-57.66	281.08	0.76	-56.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004939291	0	31	-1.0	-58.78	277.42	1.98	-56.80
COC(=O)NCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939292	0	31	-1.0	-51.96	286.71	-3.21	-55.17
CSC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939293	0	30	-1.0	-57.76	278.72	0.69	-57.07
CCSCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939294	0	33	-1.0	-53.81	303.41	1.81	-52.00
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)O1	REAL250004939295	0	33	-1.0	-59.23	299.18	1.64	-57.59
CCC1=NNC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=C1	REAL250004939296	0	33	-1.0	-52.24	297.87	-0.25	-52.49
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004939297	0	37	-1.0	-57.02	314.36	0.89	-56.13
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004939298	0	32	-1.0	-56.69	282.25	-0.90	-57.59
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004939299	0	32	-1.0	-54.22	291.32	1.37	-52.85
COCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939300	0	33	-1.0	-57.23	292.38	-0.47	-57.70
CCOC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939301	0	33	-1.0	-58.69	292.01	0.73	-57.96
CCOCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939302	0	36	-1.0	-57.10	314.23	0.49	-56.61
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCOC(C)C	REAL250004939303	0	36	-1.0	-54.22	313.01	0.47	-53.75
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939304	0	31	-1.0	-63.39	278.72	0.60	-62.79
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004939305	0	34	-1.0	-57.58	302.19	1.75	-55.83
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)C=C1	REAL250004939306	0	33	-1.0	-59.20	294.81	2.84	-56.36
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004939307	0	36	-1.0	-55.49	299.13	2.45	-53.04
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004939308	0	30	-1.0	-54.55	286.43	1.73	-52.82
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC1C	REAL250004939309	0	30	-1.0	-57.26	268.33	1.24	-56.02
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939310	0	41	-1.0	-55.42	335.01	3.78	-51.64
CCC(CC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939311	0	35	-1.0	-55.19	291.73	2.26	-52.93
CCCCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939312	0	38	-1.0	-55.49	323.20	2.80	-52.69
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939313	0	33	-1.0	-62.47	298.02	-1.99	-64.46
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004939314	0	34	-1.0	-59.87	291.87	0.84	-59.03
CCOC1CC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939315	0	34	-1.0	-54.94	302.03	0.50	-54.44
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C	REAL250004939316	0	31	-1.0	-50.91	280.87	0.77	-50.14
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939317	0	33	-1.0	-54.51	296.45	-1.80	-56.31
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)O1	REAL250004939318	0	30	-1.0	-59.40	277.69	0.86	-58.54
C=CCSCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939319	0	31	-1.0	-56.83	294.55	1.58	-55.25
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)OC=C1	REAL250004939320	0	30	-1.0	-58.94	273.66	0.72	-58.22
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)N1C	REAL250004939321	0	34	-1.0	-59.43	296.72	2.46	-56.97
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004939322	0	33	-1.0	-54.84	298.10	1.72	-53.12
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939323	0	32	-1.0	-53.97	295.17	0.93	-53.04
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004939324	0	37	-1.0	-58.17	315.96	2.20	-55.97
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939325	0	36	-1.0	-54.22	316.74	-0.98	-55.20
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004939326	0	33	-1.0	-54.70	298.34	0.77	-53.93
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939327	0	33	-1.0	-64.59	295.07	-0.23	-64.82
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CSC(C)C	REAL250004939328	0	33	-1.0	-57.16	300.01	1.65	-55.51
CSCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939329	0	27	-1.0	-56.57	260.27	0.12	-56.45
CCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939330	0	32	-1.0	-56.33	275.88	0.99	-55.34
CSCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939331	0	30	-1.0	-53.67	281.94	0.93	-52.74
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)C	REAL250004939332	0	32	-1.0	-56.64	277.64	0.89	-55.75
CCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939333	0	32	-1.0	-55.77	280.20	1.24	-54.53
CCCCCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939334	0	41	-1.0	-55.36	344.70	3.58	-51.78
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC1	REAL250004939335	0	30	-1.0	-54.32	266.66	1.29	-53.03
CCCSCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939336	0	33	-1.0	-56.58	303.23	1.81	-54.77
CC(=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C)C1CC1	REAL250004939337	0	34	-1.0	-57.02	293.54	2.56	-54.46
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004939338	0	34	-1.0	-57.99	291.20	2.37	-55.62
COC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939339	0	30	-1.0	-58.17	270.15	-0.23	-58.40
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=C1	REAL250004939340	0	33	-1.0	-53.55	294.23	0.87	-52.68
CCOC(CC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939341	0	36	-1.0	-58.90	313.09	1.57	-57.33
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939342	0	36	-1.0	-58.16	309.72	2.55	-55.61
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004939343	0	29	-1.0	-70.75	278.74	-3.27	-74.02
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)OCC1CC1	REAL250004939344	0	37	-1.0	-58.12	322.17	2.47	-55.65
COC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939345	0	30	-1.0	-58.17	270.15	-0.23	-58.40
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC(C)C1CC1	REAL250004939346	0	36	-1.0	-54.83	304.32	2.62	-52.21
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)COC(C)C	REAL250004939347	0	33	-1.0	-58.43	292.06	0.78	-57.65
C=CCCOCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939348	0	34	-1.0	-57.70	306.10	1.40	-56.30
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004939349	0	31	-1.0	-52.00	276.48	-2.59	-54.59
CCCOCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939350	0	33	-1.0	-58.10	293.28	0.84	-57.26
COCCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939351	0	36	-1.0	-55.20	313.88	0.31	-54.89
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939352	0	37	-1.0	-58.65	326.32	2.09	-56.56
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)S1	REAL250004939353	0	29	-1.0	-56.10	281.50	-0.07	-56.17
CCC(OC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939354	0	33	-1.0	-58.63	286.82	0.46	-58.17
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004939355	0	30	-1.0	-54.17	273.77	0.24	-53.93
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004939356	0	33	-1.0	-58.12	298.77	0.59	-57.53
CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939357	0	35	-1.0	-57.37	291.86	1.38	-55.99
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004939358	0	39	-1.0	-55.42	308.67	2.70	-52.72
COC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939359	0	33	-1.0	-57.87	290.02	0.31	-57.56
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004939360	0	37	-1.0	-54.55	302.97	0.35	-54.20
CCCC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939361	0	38	-1.0	-55.51	315.16	2.48	-53.03
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC(C)CC(C)C	REAL250004939362	0	41	-1.0	-55.68	332.32	2.99	-52.69
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004939363	0	34	-1.0	-54.15	289.61	-0.05	-54.20
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004939364	0	26	-1.0	-61.25	259.12	-1.04	-62.29
CCC=C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939365	0	33	-1.0	-59.13	288.22	1.88	-57.25
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)N=CO1	REAL250004939366	0	29	-1.0	-59.83	270.18	-2.60	-62.43
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004939367	0	36	-1.0	-59.07	297.90	2.63	-56.44
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=COC=N1	REAL250004939368	0	26	-1.0	-59.67	250.61	-3.45	-63.12
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004939369	0	37	-1.0	-56.05	311.84	3.02	-53.03
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004939370	0	41	-1.0	-56.12	335.44	2.93	-53.19
CCC(CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C)C(C)C	REAL250004939371	0	41	-1.0	-56.34	321.07	2.61	-53.73
COCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939372	0	33	-1.0	-53.92	290.59	-0.55	-54.47
C=CCOCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939373	0	31	-1.0	-58.37	284.69	0.61	-57.76
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939374	0	33	-1.0	-58.25	295.94	0.45	-57.80
CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)C=N1	REAL250004939375	0	33	-1.0	-59.48	300.76	0.63	-58.85
CCCCOCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939376	0	36	-1.0	-57.79	314.78	1.62	-56.17
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004939377	0	37	-1.0	-55.33	308.12	0.57	-54.76
CSCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939378	0	33	-1.0	-53.97	300.35	1.49	-52.48
C=CCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939379	0	30	-1.0	-55.39	271.52	1.02	-54.37
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC(C)C1	REAL250004939380	0	39	-1.0	-56.45	312.42	2.80	-53.65
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1CC1	REAL250004939381	0	33	-1.0	-54.61	289.06	2.15	-52.46
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)C(C)C	REAL250004939382	0	35	-1.0	-55.84	291.78	1.55	-54.29
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)C(C)(C)C	REAL250004939383	0	38	-1.0	-55.00	303.67	1.92	-53.08
COC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939384	0	33	-1.0	-59.39	283.66	0.22	-59.17
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004939385	0	35	-1.0	-53.13	289.56	0.15	-52.98
CCCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939386	0	35	-1.0	-56.58	297.38	1.75	-54.83
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)N=NN1C	REAL250004939387	0	32	-1.0	-60.68	289.28	-1.15	-61.83
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004939388	0	38	-1.0	-56.17	313.94	2.14	-54.03
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC=CC1	REAL250004939389	0	31	-1.0	-54.77	271.31	1.54	-53.23
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)N=CO1	REAL250004939390	0	32	-1.0	-60.27	290.10	-1.85	-62.12
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004939391	0	34	-1.0	-54.33	289.93	-0.20	-54.53
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(C)CC1	REAL250004939392	0	39	-1.0	-55.73	312.25	2.76	-52.97
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)C1=CC=CO1	REAL250004939393	0	33	-1.0	-58.22	297.28	1.97	-56.25
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC1	REAL250004939394	0	33	-1.0	-55.86	284.34	1.86	-54.00
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939395	0	38	-1.0	-54.49	304.63	2.06	-52.43
CCC=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939396	0	30	-1.0	-58.41	271.89	1.06	-57.35
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939397	0	32	-1.0	-55.30	284.47	1.12	-54.18
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)C1CCCC1	REAL250004939398	0	39	-1.0	-56.56	318.42	2.97	-53.59
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CC1	REAL250004939399	0	33	-1.0	-58.76	290.04	1.69	-57.07
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939400	0	30	-1.0	-57.05	281.41	1.68	-55.37
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)O1	REAL250004939401	0	33	-1.0	-60.03	295.58	1.54	-58.49
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004939402	0	36	-1.0	-54.98	305.67	2.66	-52.32
C=CCOCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939403	0	37	-1.0	-57.04	327.14	1.07	-55.97
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=COCC1	REAL250004939404	0	29	-1.0	-57.62	264.19	-0.34	-57.96
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004939405	0	29	-1.0	-50.44	276.84	0.85	-49.59
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)C1CC1	REAL250004939406	0	33	-1.0	-55.03	285.57	1.85	-53.18
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004939407	0	33	-1.0	-56.96	299.36	1.43	-55.53
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)C	REAL250004939408	0	41	-1.0	-56.34	325.71	2.71	-53.63
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939409	0	32	-1.0	-61.37	285.19	0.95	-60.42
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CCC1	REAL250004939410	0	36	-1.0	-58.81	300.88	2.00	-56.81
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004939411	0	39	-1.0	-57.06	318.48	2.94	-54.12
CCOCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939412	0	33	-1.0	-53.91	292.74	-0.27	-54.18
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004939413	0	37	-1.0	-56.48	311.88	0.58	-55.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCC1	REAL250004939414	0	33	-1.0	-57.16	281.83	1.68	-55.48
C=CCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939415	0	33	-1.0	-55.71	293.02	1.80	-53.91
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004939416	0	37	-1.0	-56.94	308.73	3.05	-53.89
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004939417	0	30	-1.0	-50.57	276.40	1.26	-49.31
CCCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CC1	REAL250004939418	0	36	-1.0	-59.33	311.53	2.45	-56.88
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939419	0	41	-1.0	-59.17	323.74	2.34	-56.83
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCCC1	REAL250004939420	0	31	-1.0	-59.23	274.49	1.67	-57.56
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004939421	0	31	-1.0	-66.25	284.01	1.59	-64.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C=C1CCC1	REAL250004939422	0	31	-1.0	-57.92	274.90	1.75	-56.17
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004939423	0	37	-1.0	-57.87	309.83	1.68	-56.19
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004939424	0	34	-1.0	-59.13	290.64	-0.02	-59.15
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)COC1	REAL250004939425	0	34	-1.0	-57.13	291.14	-0.26	-57.39
COCC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939426	0	36	-1.0	-56.52	308.37	0.17	-56.35
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004939427	0	32	-1.0	-55.85	291.28	1.00	-54.85
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004939428	0	34	-1.0	-55.14	295.44	-1.64	-56.78
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C	REAL250004939429	0	32	-1.0	-55.82	285.31	1.08	-54.74
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939430	0	36	-1.0	-56.95	300.63	2.43	-54.52
CC=C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939431	0	30	-1.0	-59.28	267.64	1.06	-58.22
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004939432	0	34	-1.0	-56.94	293.55	2.47	-54.47
CCC(CC)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939433	0	38	-1.0	-56.29	311.69	2.33	-53.96
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004939434	0	29	-1.0	-51.96	275.47	0.46	-51.50
CCCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CCC1	REAL250004939435	0	39	-1.0	-59.66	322.48	2.79	-56.87
CCC(=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C)CC	REAL250004939436	0	36	-1.0	-57.95	306.98	2.49	-55.46
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=C1	REAL250004939437	0	32	-1.0	-57.19	290.50	1.04	-56.15
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC(C)C1	REAL250004939438	0	39	-1.0	-55.43	319.69	3.07	-52.36
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C=C1CCC(C)C1	REAL250004939439	0	37	-1.0	-58.44	311.75	3.03	-55.41
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C(C)C)CC1	REAL250004939440	0	36	-1.0	-58.10	300.92	2.36	-55.74
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004939441	0	31	-1.0	-50.73	278.78	1.43	-49.30
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004939442	0	32	-1.0	-58.85	291.34	1.01	-57.84
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004939442	1	32	-1.0	-60.28	291.96	0.62	-59.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C)C1	REAL250004939443	0	33	-1.0	-55.35	282.24	1.65	-53.70
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC1	REAL250004939444	0	30	-1.0	-57.46	267.36	1.17	-56.29
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=C1	REAL250004939445	0	33	-1.0	-60.29	297.31	1.47	-58.82
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939446	0	37	-1.0	-54.61	321.41	3.19	-51.42
CSC=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939447	0	28	-1.0	-57.24	272.86	0.60	-56.64
CCC1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)O1	REAL250004939448	0	37	-1.0	-59.80	314.25	2.01	-57.79
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CCCC1	REAL250004939449	0	39	-1.0	-56.93	313.96	3.36	-53.57
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004939450	0	37	-1.0	-55.41	314.92	3.87	-51.54
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(C)C	REAL250004939451	0	33	-1.0	-56.27	283.05	1.82	-54.45
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)N=C1	REAL250004939452	0	32	-1.0	-61.98	290.64	0.88	-61.10
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)O1	REAL250004939453	0	33	-1.0	-58.50	299.12	1.73	-56.77
CCCC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C)C(C)C	REAL250004939454	0	41	-1.0	-55.37	329.78	3.61	-51.76
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939455	0	41	-1.0	-55.62	334.95	3.77	-51.85
COCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939456	0	36	-1.0	-54.36	309.24	0.09	-54.27
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004939457	0	30	-1.0	-56.66	276.70	0.93	-55.73
CSC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939458	0	33	-1.0	-58.29	297.77	1.51	-56.78
COCCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CC1	REAL250004939459	0	37	-1.0	-58.51	323.87	0.75	-57.76
CCC(SC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939460	0	33	-1.0	-59.32	298.55	1.36	-57.96
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004939461	0	37	-1.0	-58.70	313.13	1.97	-56.73
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004939462	0	34	-1.0	-58.94	290.19	1.21	-57.73
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CCC1	REAL250004939463	0	34	-1.0	-59.28	291.45	2.37	-56.91
CCC(C)OCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939464	0	36	-1.0	-58.83	312.82	1.58	-57.25
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C	REAL250004939465	0	33	-1.0	-56.71	283.56	1.79	-54.92
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004939466	0	37	-1.0	-60.02	305.75	2.49	-57.53
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)COC1	REAL250004939467	0	31	-1.0	-51.96	273.11	-1.05	-53.01
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC1C	REAL250004939468	0	36	-1.0	-56.96	299.23	2.31	-54.65
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004939469	0	36	-1.0	-59.08	306.09	1.17	-57.91
C#CCCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939470	0	34	-1.0	-55.59	307.49	2.54	-53.05
COCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CC1	REAL250004939471	0	34	-1.0	-60.04	297.01	1.04	-59.00
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)OC=N1	REAL250004939472	0	29	-1.0	-55.68	268.44	-2.65	-58.33
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)O1	REAL250004939473	0	32	-1.0	-56.55	290.45	-1.91	-58.46
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004939474	0	26	-1.0	-49.60	269.04	0.85	-48.75
CC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C)=C1CCCC1	REAL250004939475	0	37	-1.0	-58.72	308.22	3.09	-55.63
C#CCOCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939476	0	32	-1.0	-54.62	298.52	0.27	-54.35
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939477	0	41	-1.0	-57.18	325.24	2.67	-54.51
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCOC(C)C1	REAL250004939478	0	37	-1.0	-56.05	305.51	0.49	-55.56
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C1	REAL250004939479	0	36	-1.0	-56.39	300.71	2.35	-54.04
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004939480	0	30	-1.0	-53.11	280.82	0.77	-52.34
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004939481	0	28	-1.0	-51.39	263.98	0.21	-51.18
CCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939482	0	38	-1.0	-58.37	307.80	1.86	-56.51
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004939483	0	35	-1.0	-59.29	302.92	0.39	-58.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004939484	0	32	-1.0	-57.70	281.13	-0.01	-57.71
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CC1	REAL250004939485	0	33	-1.0	-55.18	300.26	1.45	-53.73
CC#CCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939486	0	34	-1.0	-57.95	307.81	2.71	-55.24
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004939487	0	34	-1.0	-58.45	289.58	-0.35	-58.80
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004939488	0	34	-1.0	-57.14	290.75	2.15	-54.99
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004939489	0	36	-1.0	-53.80	302.21	-2.27	-56.07
COC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CCC1	REAL250004939490	0	34	-1.0	-56.37	291.87	-0.05	-56.42
CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939491	0	30	-1.0	-53.84	275.58	-2.61	-56.45
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939492	0	29	-1.0	-50.40	275.45	0.32	-50.08
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004939493	0	36	-1.0	-55.93	303.87	-2.58	-58.51
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004939494	0	37	-1.0	-59.53	305.36	0.39	-59.14
C#CCCCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939495	0	37	-1.0	-57.01	328.98	3.32	-53.69
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004939496	0	39	-1.0	-56.63	319.59	2.85	-53.78
COC(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939497	0	36	-1.0	-57.07	311.92	0.30	-56.77
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939498	0	38	-1.0	-55.92	309.79	2.18	-53.74
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004939499	0	34	-1.0	-55.25	296.98	-0.17	-55.42
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CCC1	REAL250004939500	0	37	-1.0	-56.01	312.62	3.24	-52.77
COC1(CC(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CCC1	REAL250004939501	0	37	-1.0	-58.38	309.78	0.72	-57.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCOC1C	REAL250004939502	0	37	-1.0	-58.47	302.33	1.50	-56.97
C#CCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939503	0	31	-1.0	-57.14	285.99	1.76	-55.38
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1(C)CC1	REAL250004939504	0	33	-1.0	-53.99	286.92	1.78	-52.21
CCC(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939505	0	35	-1.0	-55.57	293.66	1.73	-53.84
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004939506	0	39	-1.0	-56.57	311.47	2.70	-53.87
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004939507	0	30	-1.0	-57.64	269.10	1.18	-56.46
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004939508	0	32	-1.0	-60.02	291.50	1.17	-58.85
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)C1	REAL250004939509	0	34	-1.0	-55.10	304.16	-0.42	-55.52
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=CO1	REAL250004939510	0	30	-1.0	-60.46	279.48	0.80	-59.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004939511	0	30	-1.0	-63.21	275.53	-0.76	-63.97
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC1(C)C(C)C	REAL250004939512	0	39	-1.0	-55.98	318.96	2.94	-53.04
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1COC(C)C1	REAL250004939513	0	34	-1.0	-52.35	290.69	-0.14	-52.49
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C	REAL250004939514	0	32	-1.0	-53.65	279.69	1.09	-52.56
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939515	0	33	-1.0	-52.89	294.12	1.14	-51.75
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004939516	0	37	-1.0	-58.57	304.39	2.95	-55.62
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004939517	0	30	-1.0	-56.24	276.69	0.76	-55.48
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004939518	0	32	-1.0	-54.20	292.17	-0.45	-54.65
COC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C)C(C)C	REAL250004939519	0	36	-1.0	-56.50	306.61	1.77	-54.73
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004939520	0	34	-1.0	-60.34	298.64	-0.32	-60.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004939521	0	39	-1.0	-57.29	314.65	2.71	-54.58
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004939522	0	34	-1.0	-52.34	297.37	-2.20	-54.54
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004939523	0	33	-1.0	-55.74	285.06	1.72	-54.02
CCC1=NC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=CO1	REAL250004939524	0	32	-1.0	-59.55	294.08	-1.95	-61.50
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C	REAL250004939525	0	30	-1.0	-57.25	268.33	1.25	-56.00
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004939526	0	37	-1.0	-56.20	307.92	2.93	-53.27
CC(=O)CCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939527	0	34	-1.0	-64.62	303.41	1.15	-63.47
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCC1C	REAL250004939528	0	39	-1.0	-55.20	319.80	2.97	-52.23
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004939529	0	28	-1.0	-55.89	264.25	0.07	-55.82
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004939530	0	33	-1.0	-54.05	286.15	1.80	-52.25
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004939531	0	30	-1.0	-55.76	270.31	1.03	-54.73
CCOCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CC1	REAL250004939532	0	37	-1.0	-59.82	315.94	2.04	-57.78
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1OC(C)CC1C	REAL250004939533	0	37	-1.0	-58.14	305.61	1.99	-56.15
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939534	0	41	-1.0	-58.55	329.30	2.62	-55.93
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004939535	0	30	-1.0	-55.55	279.07	1.50	-54.05
CCCCC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939536	0	38	-1.0	-56.52	318.88	2.53	-53.99
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004939537	0	29	-1.0	-48.51	267.31	-1.12	-49.63
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004939538	0	37	-1.0	-55.69	301.95	0.36	-55.33
COC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939539	0	36	-1.0	-59.03	299.76	0.97	-58.06
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004939540	0	26	-1.0	-57.36	259.80	-0.93	-58.29
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004939541	0	33	-1.0	-47.48	289.69	1.20	-46.28
CCC(C)(OC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939542	0	36	-1.0	-56.32	300.66	-0.02	-56.34
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H](C(C)C)[NH+](C)C	REAL250004939543	0	41	0.0	-46.54	314.57	1.91	-44.63
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H](C(C)C)N(C)C	REAL250004939543	1	40	-1.0	-55.62	313.34	-0.12	-55.74
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)C=CO1	REAL250004939544	0	33	-1.0	-58.20	295.58	1.62	-56.58
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004939545	0	37	-1.0	-56.40	306.77	0.71	-55.69
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)C=CN1C	REAL250004939546	0	34	-1.0	-64.32	297.72	2.11	-62.21
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCOCC1C	REAL250004939547	0	37	-1.0	-55.59	305.73	0.52	-55.07
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=NS1	REAL250004939548	0	29	-1.0	-60.00	280.29	0.29	-59.71
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004939549	0	29	-1.0	-54.42	271.37	0.73	-53.69
CC=C(CC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939550	0	33	-1.0	-57.39	287.25	1.91	-55.48
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004939551	0	32	-1.0	-56.80	282.85	-0.75	-57.55
COC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C)C1CC1	REAL250004939552	0	34	-1.0	-56.11	298.58	1.57	-54.54
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=CC=N1	REAL250004939553	0	32	-1.0	-55.84	290.84	1.01	-54.83
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004939554	0	32	-1.0	-52.37	287.27	1.08	-51.29
COC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CCCC1	REAL250004939555	0	37	-1.0	-57.83	306.77	0.51	-57.32
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004939556	0	34	-1.0	-55.05	290.18	-0.11	-55.16
CSC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CC1	REAL250004939557	0	31	-1.0	-56.06	290.39	1.78	-54.28
CCC(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939558	0	38	-1.0	-55.97	316.00	2.41	-53.56
CCC1OCCC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939559	0	37	-1.0	-55.87	307.48	0.60	-55.27
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004939560	0	34	-1.0	-56.85	301.58	0.04	-56.81
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004939561	0	36	-1.0	-56.62	298.26	2.00	-54.62
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=CS1	REAL250004939562	0	30	-1.0	-59.75	287.09	1.84	-57.91
CC1=COC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=C1C	REAL250004939563	0	33	-1.0	-59.34	295.04	1.39	-57.95
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004939564	0	27	-1.0	-56.15	261.53	-0.57	-56.72
COCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CCC1	REAL250004939565	0	37	-1.0	-59.90	313.01	1.27	-58.63
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004939566	0	29	-1.0	-56.86	272.10	-1.84	-58.70
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939567	0	33	-1.0	-61.67	300.36	1.50	-60.17
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004939568	0	37	-1.0	-57.74	305.68	2.99	-54.75
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)C=CS1	REAL250004939569	0	30	-1.0	-57.26	282.66	1.78	-55.48
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004939570	0	37	-1.0	-54.50	309.13	3.13	-51.37
CC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939571	0	33	-1.0	-57.09	289.24	2.05	-55.04
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004939572	0	27	-1.0	-54.76	259.46	0.75	-54.01
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004939573	0	39	-1.0	-57.74	315.55	2.65	-55.09
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004939574	0	27	-1.0	-54.70	273.42	0.53	-54.17
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)C	REAL250004939575	0	39	-1.0	-57.60	328.64	3.32	-54.28
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939576	0	35	-1.0	-53.74	305.46	0.47	-53.27
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCC(C)C	REAL250004939577	0	38	-1.0	-55.98	319.27	2.53	-53.45
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004939578	0	26	-1.0	-59.52	258.39	-0.50	-60.02
CCC1CCCC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939579	0	39	-1.0	-57.47	315.22	2.88	-54.59
C#CCOC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939580	0	32	-1.0	-60.50	297.79	1.27	-59.23
CCC(C)=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939581	0	33	-1.0	-58.20	288.22	1.77	-56.43
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004939582	0	35	-1.0	-58.23	306.12	0.48	-57.75
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC1C	REAL250004939583	0	39	-1.0	-56.59	312.83	2.93	-53.66
C=CC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939584	0	33	-1.0	-56.24	286.40	1.28	-54.96
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004939585	0	31	-1.0	-56.22	291.55	1.93	-54.29
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004939586	0	34	-1.0	-56.60	299.91	2.78	-53.82
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=N1	REAL250004939587	0	32	-1.0	-57.15	293.97	-0.98	-58.13
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939588	0	36	-1.0	-57.07	306.80	1.98	-55.09
CCC1CC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939589	0	33	-1.0	-56.29	283.76	2.04	-54.25
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)C(C)(F)F	REAL250004939590	0	32	-1.0	-61.23	285.31	1.13	-60.10
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939591	0	32	-1.0	-48.71	289.17	-0.24	-48.95
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCC#N	REAL250004939592	0	30	-1.0	-58.72	279.55	0.98	-57.74
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004939593	0	34	-1.0	-55.70	297.23	2.45	-53.25
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004939594	0	31	-1.0	-62.59	283.69	1.38	-61.21
CC1=CSC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=C1	REAL250004939595	0	30	-1.0	-59.37	287.65	1.68	-57.69
CCCC(OC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939596	0	36	-1.0	-57.49	312.80	1.40	-56.09
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004939597	0	30	-1.0	-65.67	277.21	-0.21	-65.88
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939598	0	36	-1.0	-57.35	311.23	2.79	-54.56
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004939599	0	26	-1.0	-55.21	259.55	-0.78	-55.99
COC(C)(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C)C1CC1	REAL250004939600	0	37	-1.0	-58.44	305.64	2.06	-56.38
CC1=NC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=C(C)O1	REAL250004939601	0	32	-1.0	-60.34	290.59	-1.89	-62.23
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004939602	0	36	-1.0	-54.73	310.55	2.93	-51.80
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004939603	0	39	-1.0	-52.98	312.84	2.96	-50.02
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC1C	REAL250004939604	0	33	-1.0	-56.51	289.52	1.91	-54.60
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004939605	0	29	-1.0	-59.72	272.72	-1.69	-61.41
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004939606	0	30	-1.0	-56.61	272.49	1.65	-54.96
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939607	0	34	-1.0	-55.46	301.10	1.97	-53.49
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004939608	0	31	-1.0	-54.65	277.43	-1.00	-55.65
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004939609	0	33	-1.0	-56.01	296.79	1.83	-54.18
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004939610	0	36	-1.0	-56.47	300.22	2.25	-54.22
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004939611	0	39	-1.0	-53.71	313.43	2.84	-50.87
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004939612	0	36	-1.0	-60.47	322.56	2.54	-57.93
CCOC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)C1	REAL250004939613	0	37	-1.0	-57.67	317.79	0.99	-56.68
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC(C)CC1	REAL250004939614	0	37	-1.0	-58.86	310.65	3.01	-55.85
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)N=N1	REAL250004939615	0	31	-1.0	-60.36	285.88	-0.25	-60.61
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004939616	0	35	-1.0	-61.79	295.39	0.12	-61.67
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCCC(C)C	REAL250004939617	0	41	-1.0	-55.45	340.77	3.31	-52.14
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004939618	0	37	-1.0	-56.02	303.60	0.74	-55.28
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)C1CCC1	REAL250004939619	0	36	-1.0	-56.16	303.28	2.45	-53.71
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939620	0	33	-1.0	-65.92	295.66	0.47	-65.45
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939621	0	41	-1.0	-55.57	330.40	3.53	-52.04
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)N(C)N=C1	REAL250004939622	0	33	-1.0	-53.07	290.67	0.98	-52.09
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004939623	0	29	-1.0	-50.36	275.26	0.91	-49.45
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004939624	0	35	-1.0	-56.95	292.65	2.58	-54.37
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004939625	0	37	-1.0	-55.18	305.07	2.96	-52.22
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CC2	REAL250004939626	0	31	-1.0	-56.62	278.74	2.02	-54.60
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004939627	0	30	-1.0	-54.79	276.90	1.41	-53.38
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004939628	0	31	-1.0	-56.08	281.20	1.82	-54.26
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCCC1C	REAL250004939629	0	39	-1.0	-54.92	307.77	2.78	-52.14
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004939630	0	30	-1.0	-61.24	271.35	1.36	-59.88
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939631	0	36	-1.0	-55.74	302.48	1.83	-53.91
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004939632	0	37	-1.0	-55.63	311.37	2.90	-52.73
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=N1	REAL250004939633	0	33	-1.0	-66.13	298.52	0.65	-65.48
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CC1	REAL250004939634	0	27	-1.0	-54.76	252.70	1.07	-53.69
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004939635	0	37	-1.0	-57.38	314.85	3.08	-54.30
COC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CC1	REAL250004939636	0	31	-1.0	-56.56	278.64	-0.49	-57.05
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004939637	0	32	-1.0	-52.96	282.96	0.81	-52.15
COCC1(CC(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CC1	REAL250004939638	0	37	-1.0	-55.07	318.90	0.85	-54.22
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004939639	0	33	-1.0	-65.32	298.48	0.56	-64.76
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004939640	0	33	-1.0	-52.31	285.93	1.60	-50.71
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)O1	REAL250004939641	0	31	-1.0	-56.04	288.76	0.50	-55.54
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004939642	0	33	-1.0	-56.18	301.06	1.76	-54.42
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004939643	0	30	-1.0	-60.43	271.54	1.56	-58.87
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C)CC1	REAL250004939644	0	39	-1.0	-55.16	318.72	2.90	-52.26
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004939645	0	37	-1.0	-57.88	316.12	3.35	-54.53
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004939646	0	32	-1.0	-54.42	282.92	-0.15	-54.57
CCCC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939647	0	38	-1.0	-57.68	313.36	2.14	-55.54
CC(=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C)C(C)(C)C	REAL250004939648	0	39	-1.0	-58.73	321.22	2.65	-56.08
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004939649	0	34	-1.0	-54.88	288.19	2.31	-52.57
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004939650	0	37	-1.0	-57.41	304.64	2.95	-54.46
CC1=C(CC(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)OC=C1	REAL250004939651	0	33	-1.0	-58.06	297.75	1.56	-56.50
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004939652	0	36	-1.0	-57.92	301.92	1.97	-55.95
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939653	0	37	-1.0	-59.07	306.05	2.00	-57.07
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004939654	0	30	-1.0	-63.43	284.80	0.34	-63.09
CCCC=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939655	0	33	-1.0	-58.23	293.39	1.84	-56.39
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004939656	0	29	-1.0	-65.81	273.76	0.32	-65.49
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939657	0	30	-1.0	-60.26	276.43	0.66	-59.60
COCC(OC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939658	0	34	-1.0	-56.40	300.66	-0.77	-57.17
COC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)C1	REAL250004939659	0	34	-1.0	-58.21	296.12	0.07	-58.14
CCOC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C)C1CC1	REAL250004939660	0	37	-1.0	-58.21	317.90	2.36	-55.85
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)CF	REAL250004939661	0	29	-1.0	-51.03	263.73	0.47	-50.56
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004939662	0	29	-1.0	-60.60	279.93	-0.04	-60.64
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004939663	0	29	-1.0	-52.77	268.16	-3.63	-56.40
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COC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C)C1CCC1	REAL250004939666	0	37	-1.0	-57.56	315.48	2.10	-55.46
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004939667	0	32	-1.0	-55.41	282.53	-0.05	-55.46
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CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004939669	0	34	-1.0	-57.25	296.29	2.37	-54.88
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939670	0	33	-1.0	-59.44	298.44	0.69	-58.75
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H](NC=O)C(C)C	REAL250004939671	0	36	-1.0	-50.66	301.51	-0.61	-51.27
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CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004939675	0	30	-1.0	-56.24	275.45	0.99	-55.25
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004939676	0	32	-1.0	-53.08	288.49	-1.02	-54.10
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CCOC(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939678	0	36	-1.0	-59.88	305.51	1.15	-58.73
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004939679	0	37	-1.0	-56.50	315.30	3.29	-53.21
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CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004939681	0	37	-1.0	-57.93	309.58	2.88	-55.05
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939682	0	36	-1.0	-54.29	308.93	1.43	-52.86
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004939683	0	28	-1.0	-60.11	264.28	-0.83	-60.94
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COCC=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939685	0	31	-1.0	-59.15	284.15	-0.66	-59.81
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004939686	0	28	-1.0	-51.42	278.38	0.49	-50.93
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CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC1C1CC1C	REAL250004939688	0	37	-1.0	-57.20	313.49	3.40	-53.80
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004939689	0	28	-1.0	-58.23	267.03	-2.28	-60.51
CC1=NC=C(CC(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)O1	REAL250004939690	0	32	-1.0	-57.54	293.36	-1.60	-59.14
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CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004939692	0	34	-1.0	-68.35	294.70	-0.61	-68.96
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CCCC(CC)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939695	0	38	-1.0	-55.46	313.51	3.00	-52.46
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004939696	0	35	-1.0	-59.22	311.40	3.56	-55.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004939697	0	37	-1.0	-54.64	303.96	2.81	-51.83
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004939698	0	34	-1.0	-54.72	297.09	-1.67	-56.39
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004939699	0	37	-1.0	-56.23	321.70	3.53	-52.70
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CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)COC1CC1	REAL250004939701	0	31	-1.0	-58.32	281.38	0.93	-57.39
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C)CO1	REAL250004939702	0	34	-1.0	-60.13	294.01	0.89	-59.24
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CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)C1CCCO1	REAL250004939704	0	37	-1.0	-55.98	304.13	1.63	-54.35
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004939705	0	37	-1.0	-57.28	306.15	3.05	-54.23
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004939706	0	34	-1.0	-57.94	291.90	2.70	-55.24
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939707	0	33	-1.0	-62.87	301.93	1.24	-61.63
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CC[C@H]1C	REAL250004939708	0	37	-1.0	-58.04	309.52	2.62	-55.42
C#CCSCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939709	0	29	-1.0	-57.49	287.51	1.54	-55.95
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004939710	0	28	-1.0	-65.24	264.88	-0.54	-65.78
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004939711	0	33	-1.0	-57.79	292.89	1.52	-56.27
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939712	0	37	-1.0	-62.42	315.87	1.38	-61.04
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004939713	0	29	-1.0	-54.06	271.43	0.19	-53.87
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004939714	0	31	-1.0	-52.65	286.88	-0.03	-52.68
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004939715	0	34	-1.0	-58.19	291.57	2.32	-55.87
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004939716	0	37	-1.0	-54.76	307.67	2.92	-51.84
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004939717	0	34	-1.0	-57.00	292.66	1.99	-55.01
CCCCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CC1	REAL250004939718	0	39	-1.0	-59.77	333.21	3.25	-56.52
CC1=CC(CC(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=NO1	REAL250004939719	0	32	-1.0	-63.49	292.61	0.97	-62.52
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=C1	REAL250004939720	0	32	-1.0	-56.59	293.37	0.96	-55.63
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939721	0	36	-1.0	-54.67	308.75	2.29	-52.38
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939722	0	37	-1.0	-53.24	313.33	0.68	-52.56
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004939723	0	34	-1.0	-55.77	300.27	0.18	-55.59
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004939724	0	27	-1.0	-52.55	262.21	0.15	-52.40
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004939725	0	34	-1.0	-55.77	290.91	2.14	-53.63
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C(C)C)COC1	REAL250004939726	0	37	-1.0	-55.70	306.11	0.31	-55.39
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004939727	0	32	-1.0	-68.65	292.48	-0.66	-69.31
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H](C)N1C=NN=N1	REAL250004939728	0	31	-1.0	-45.12	282.01	-0.62	-45.74
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939729	0	33	-1.0	-57.39	296.82	-1.99	-59.38
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004939730	0	35	-1.0	-57.03	297.97	0.66	-56.37
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004939731	0	39	-1.0	-56.18	330.34	3.17	-53.01
COC1CCCC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939732	0	37	-1.0	-57.71	313.50	0.74	-56.97
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004939733	0	37	-1.0	-57.40	301.67	2.73	-54.67
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004939734	0	35	-1.0	-57.78	297.00	0.69	-57.09
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004939735	0	36	-1.0	-54.88	305.40	2.51	-52.37
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004939736	0	30	-1.0	-60.46	268.44	1.16	-59.30
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939737	0	32	-1.0	-54.02	292.60	0.74	-53.28
COC1(CC(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CC1	REAL250004939738	0	34	-1.0	-55.94	296.38	0.04	-55.90
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=C1	REAL250004939739	0	29	-1.0	-54.41	282.58	0.21	-54.20
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004939740	0	30	-1.0	-56.86	274.42	1.42	-55.44
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004939741	0	32	-1.0	-51.07	282.64	0.97	-50.10
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004939742	0	32	-1.0	-58.91	283.20	0.97	-57.94
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004939743	0	33	-1.0	-57.58	290.45	1.97	-55.61
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939744	0	36	-1.0	-55.88	314.63	2.46	-53.42
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C#N	REAL250004939745	0	28	-1.0	-51.80	268.71	0.90	-50.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC(=O)N(C)C	REAL250004939746	0	36	-1.0	-57.24	314.18	-0.03	-57.27
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004939747	0	31	-1.0	-57.08	287.81	0.86	-56.22
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C#N	REAL250004939748	0	28	-1.0	-62.75	263.25	0.84	-61.91
C=C(C)CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939749	0	33	-1.0	-55.54	293.13	1.68	-53.86
CCC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C)C(C)C	REAL250004939750	0	38	-1.0	-54.57	307.62	2.85	-51.72
CC(=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C)C(C)C	REAL250004939751	0	36	-1.0	-58.29	304.77	2.24	-56.05
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004939752	0	32	-1.0	-54.56	293.60	0.88	-53.68
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004939753	0	35	-1.0	-60.12	290.98	1.88	-58.24
CC(C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C)=C1CC1	REAL250004939754	0	31	-1.0	-57.94	280.67	2.09	-55.85
CCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)OC=N1	REAL250004939755	0	32	-1.0	-55.89	289.94	-1.92	-57.81
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CCC(F)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939759	0	29	-1.0	-54.83	265.18	0.50	-54.33
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C)C1	REAL250004939760	0	36	-1.0	-58.06	297.77	1.96	-56.10
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939761	0	34	-1.0	-63.90	300.47	1.37	-62.53
C#CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CCCC1	REAL250004939762	0	35	-1.0	-59.15	305.40	2.49	-56.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004939763	0	34	-1.0	-53.66	298.91	1.61	-52.05
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004939764	0	33	-1.0	-56.12	296.71	0.30	-55.82
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CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939766	0	34	-1.0	-60.14	299.77	2.93	-57.21
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC(N)=O	REAL250004939767	0	30	-1.0	-56.89	274.89	-3.48	-60.37
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1NC(=O)CC1C	REAL250004939768	0	34	-1.0	-54.90	298.75	-1.68	-56.58
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC1F	REAL250004939769	0	27	-1.0	-51.71	253.25	0.70	-51.01
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004939770	0	28	-1.0	-55.44	266.27	-1.02	-56.46
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939771	0	36	-1.0	-55.98	309.69	2.40	-53.58
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004939772	0	35	-1.0	-59.91	301.13	1.30	-58.61
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939773	0	41	-1.0	-56.27	329.26	3.00	-53.27
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C=CC1CC1	REAL250004939774	0	31	-1.0	-57.37	281.50	2.00	-55.37
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004939775	0	32	-1.0	-56.53	288.35	-2.89	-59.42
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004939776	0	30	-1.0	-57.25	283.68	-0.28	-57.53
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004939777	0	33	-1.0	-54.27	295.99	2.15	-52.12
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004939778	0	29	-1.0	-53.34	269.56	-3.70	-57.04
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004939779	0	29	-1.0	-53.35	269.59	-3.68	-57.03
CCC(CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C)C1CC1	REAL250004939780	0	39	-1.0	-55.78	324.90	3.28	-52.50
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939781	0	34	-1.0	-58.38	297.29	2.72	-55.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004939782	0	34	-1.0	-53.13	302.33	0.61	-52.52
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004939783	0	32	-1.0	-53.25	294.00	-2.02	-55.27
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004939784	0	33	-1.0	-57.64	289.13	1.61	-56.03
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCC(C)C1	REAL250004939785	0	39	-1.0	-58.47	319.39	2.83	-55.64
CCSC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939786	0	33	-1.0	-58.14	300.19	1.59	-56.55
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)C1	REAL250004939787	0	39	-1.0	-57.79	321.39	2.70	-55.09
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC(C)C(F)F	REAL250004939788	0	32	-1.0	-54.18	286.85	1.29	-52.89
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C	REAL250004939789	0	30	-1.0	-57.64	269.10	1.18	-56.46
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)C=NS1	REAL250004939790	0	29	-1.0	-51.06	276.54	0.57	-50.49
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=N1	REAL250004939791	0	32	-1.0	-68.47	293.56	1.28	-67.19
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(F)CC(C)C	REAL250004939792	0	35	-1.0	-54.52	302.12	1.75	-52.77
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939793	0	30	-1.0	-53.81	288.54	1.55	-52.26
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)CC1CCC1	REAL250004939794	0	39	-1.0	-55.89	322.57	3.17	-52.72
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004939795	0	39	-1.0	-55.22	327.66	3.43	-51.79
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004939796	0	39	0.0	-47.93	312.11	2.22	-45.71
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004939796	1	39	0.0	-47.34	310.63	2.27	-45.07
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939797	0	39	-1.0	-54.20	319.56	2.68	-51.52
CCC(CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C)OC	REAL250004939798	0	36	-1.0	-57.28	305.80	0.97	-56.31
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004939799	0	35	-1.0	-49.85	302.44	1.16	-48.69
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)C	REAL250004939800	0	36	-1.0	-58.16	309.57	2.50	-55.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004939801	0	35	-1.0	-55.36	303.35	0.11	-55.25
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004939802	0	32	-1.0	-61.28	281.36	-0.37	-61.65
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004939803	0	34	-1.0	-55.92	290.44	2.23	-53.69
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004939804	0	32	-1.0	-55.46	287.08	0.95	-54.51
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C(C)C)C1	REAL250004939805	0	39	-1.0	-55.77	324.31	3.01	-52.76
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004939806	0	31	-1.0	-54.03	286.08	0.79	-53.24
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004939807	0	33	-1.0	-48.82	294.67	1.08	-47.74
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004939808	0	35	-1.0	-59.13	301.85	0.29	-58.84
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004939809	0	33	-1.0	-54.25	291.37	1.66	-52.59
CCSCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939810	0	30	-1.0	-56.91	281.74	1.02	-55.89
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(C)O1	REAL250004939811	0	34	-1.0	-61.67	292.86	1.62	-60.05
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004939812	0	35	-1.0	-60.74	296.26	0.32	-60.42
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004939813	0	34	-1.0	-55.36	301.89	2.54	-52.82
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004939814	0	34	-1.0	-52.54	302.36	2.00	-50.54
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004939815	0	37	-1.0	-54.68	307.59	2.93	-51.75
CC1=CCC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CC1	REAL250004939816	0	37	-1.0	-55.62	310.87	2.87	-52.75
CC[C@H](CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C)C(C)C	REAL250004939817	0	41	-1.0	-55.57	324.59	2.81	-52.76
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004939818	0	34	-1.0	-56.29	290.18	2.53	-53.76
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004939819	0	35	-1.0	-59.07	306.60	0.65	-58.42
CCC=CC=CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939820	0	34	-1.0	-58.64	307.06	2.50	-56.14
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004939821	0	34	-1.0	-55.42	291.98	2.34	-53.08
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004939822	0	35	-1.0	-56.63	308.29	2.16	-54.47
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004939823	0	30	-1.0	-54.12	275.03	-0.53	-54.65
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939824	0	31	-1.0	-57.04	287.30	-0.80	-57.84
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004939825	0	32	-1.0	-54.90	290.16	-0.93	-55.83
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004939826	0	31	-1.0	-60.29	282.02	1.86	-58.43
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004939827	0	28	-1.0	-57.67	271.26	-0.50	-58.17
CC1=NN(CC(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)N=N1	REAL250004939828	0	31	-1.0	-57.12	288.75	-1.19	-58.31
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004939829	0	37	-1.0	-56.02	309.97	3.19	-52.83
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004939830	0	32	-1.0	-57.49	281.13	-0.01	-57.50
C=CC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CCC1	REAL250004939831	0	34	-1.0	-58.55	292.17	2.29	-56.26
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004939832	0	35	-1.0	-56.39	297.35	0.10	-56.29
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H](C)C2	REAL250004939833	0	34	-1.0	-59.73	295.83	2.27	-57.46
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004939834	0	28	-1.0	-54.57	265.74	0.15	-54.42
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)C1CCOC1	REAL250004939835	0	37	-1.0	-56.05	308.31	0.40	-55.65
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939836	0	30	-1.0	-56.53	268.72	-0.15	-56.68
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004939837	0	34	-1.0	-56.57	288.93	2.36	-54.21
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=C1	REAL250004939838	0	32	-1.0	-62.45	290.69	0.91	-61.54
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1OCCC1C	REAL250004939839	0	37	-1.0	-60.15	306.18	1.18	-58.97
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=NN1C	REAL250004939840	0	33	-1.0	-66.32	296.54	0.27	-66.05
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NC=CC=C3C)C[C@@H]12	REAL250004939841	0	35	-1.0	-62.46	308.32	0.77	-61.69
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004939842	0	37	-1.0	-60.96	308.37	1.48	-59.48
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004939843	0	37	-1.0	-56.14	316.63	3.25	-52.89
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939844	0	41	-1.0	-57.28	332.51	2.98	-54.30
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004939845	0	27	-1.0	-55.15	259.15	0.69	-54.46
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004939846	0	27	-1.0	-54.84	257.97	0.80	-54.04
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL250004939847	0	34	-1.0	-59.55	296.36	2.42	-57.13
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004939848	0	30	-1.0	-59.93	274.15	1.10	-58.83
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004939849	0	33	-1.0	-54.15	287.26	1.86	-52.29
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004939850	0	32	-1.0	-54.97	281.40	-0.50	-55.47
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1[C@H](C)[C@@H]1C	REAL250004939851	0	33	-1.0	-56.01	276.59	1.78	-54.23
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCO[C@H]1C	REAL250004939852	0	34	-1.0	-55.59	287.03	-0.23	-55.82
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004939853	0	30	-1.0	-53.37	273.24	1.51	-51.86
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004939854	0	30	-1.0	-48.36	284.77	0.36	-48.00
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004939855	0	36	-1.0	-56.65	313.22	1.76	-54.89
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004939856	0	35	-1.0	-56.39	302.22	1.49	-54.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004939857	0	37	-1.0	-56.51	306.71	2.71	-53.80
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004939858	0	37	-1.0	-58.67	308.58	3.09	-55.58
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004939859	0	35	-1.0	-55.85	302.72	1.78	-54.07
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004939860	0	29	-1.0	-60.42	271.40	1.66	-58.76
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004939861	0	39	0.0	-60.66	320.86	2.21	-58.45
C#CCOCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939862	0	29	-1.0	-59.68	277.57	0.57	-59.11
C#C[C@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250004939863	0	29	-1.0	-57.26	269.11	1.69	-55.57
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(=O)N1	REAL250004939864	0	28	-1.0	-53.93	261.59	-3.93	-57.86
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004939865	0	35	-1.0	-58.36	293.50	2.76	-55.60
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004939866	0	34	-1.0	-57.35	297.93	2.53	-54.82
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)=CN1C	REAL250004939867	0	34	-1.0	-65.82	301.76	2.14	-63.68
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)O1	REAL250004939868	0	29	-1.0	-55.86	272.48	-2.52	-58.38
CCCCCCOCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939869	0	42	-1.0	-49.46	350.76	3.00	-46.46
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004939870	0	27	-1.0	-46.62	267.30	0.41	-46.21
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=C1	REAL250004939871	0	34	-1.0	-53.96	303.83	0.83	-53.13
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004939872	0	33	-1.0	-46.57	301.58	2.22	-44.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCOCC1	REAL250004939873	0	34	-1.0	-48.44	282.27	-0.32	-48.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004939874	0	30	-1.0	-43.78	280.52	2.03	-41.75
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004939875	0	33	-1.0	-52.19	300.50	2.23	-49.96
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004939876	0	34	-1.0	-51.92	304.68	2.01	-49.91
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=C1	REAL250004939877	0	31	-1.0	-50.30	288.68	2.28	-48.02
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1	REAL250004939878	0	33	-1.0	-47.40	296.61	2.56	-44.84
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCCC1	REAL250004939879	0	39	-1.0	-48.25	310.05	2.77	-45.48
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1	REAL250004939880	0	37	-1.0	-50.63	320.53	3.08	-47.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004939881	0	30	-1.0	-44.37	280.65	2.04	-42.33
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939882	0	37	-1.0	-52.84	318.52	1.84	-51.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)CN1CCSC1=O	REAL250004939883	0	32	-1.0	-54.97	294.08	-0.15	-55.12
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C(C)S1	REAL250004939884	0	33	-1.0	-51.42	298.98	2.34	-49.08
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1	REAL250004939885	0	36	-1.0	-48.90	311.61	3.16	-45.74
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1F	REAL250004939886	0	33	-1.0	-50.59	294.52	2.61	-47.98
COC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CC=C1C	REAL250004939887	0	37	-1.0	-52.00	317.35	1.94	-50.06
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=N1	REAL250004939888	0	33	-1.0	-46.73	294.93	-1.38	-48.11
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004939889	0	36	-1.0	-48.79	317.09	2.30	-46.49
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CCC1C2	REAL250004939890	0	37	-1.0	-50.31	296.09	2.35	-47.96
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004939891	0	30	-1.0	-52.22	280.35	2.42	-49.80
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1	REAL250004939892	0	30	-1.0	-46.60	274.23	1.97	-44.63
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004939893	0	30	-1.0	-46.89	284.55	2.42	-44.47
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1	REAL250004939894	0	29	-1.0	-49.22	262.80	0.13	-49.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=CS1	REAL250004939895	0	30	-1.0	-47.41	280.43	1.60	-45.81
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004939896	0	32	-1.0	-42.86	296.00	2.57	-40.29
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)SC=C1	REAL250004939897	0	30	-1.0	-50.28	275.94	1.51	-48.77
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)S1	REAL250004939898	0	30	-1.0	-51.42	280.84	1.62	-49.80
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004939899	0	30	-1.0	-49.88	284.56	2.41	-47.47
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=CO1	REAL250004939900	0	31	-1.0	-51.62	282.77	1.19	-50.43
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1	REAL250004939901	0	34	-1.0	-51.03	297.23	1.22	-49.81
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1F	REAL250004939902	0	30	-1.0	-56.49	272.38	1.98	-54.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1	REAL250004939903	0	30	-1.0	-52.49	267.83	1.90	-50.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004939904	0	36	-1.0	-47.84	311.60	3.29	-44.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCC1	REAL250004939905	0	36	-1.0	-48.87	291.22	2.10	-46.77
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1	REAL250004939906	0	39	-1.0	-51.75	327.98	3.82	-47.93
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CSC=C1	REAL250004939907	0	27	-1.0	-51.28	258.99	0.75	-50.53
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=CO1	REAL250004939908	0	30	-1.0	-50.92	268.60	0.60	-50.32
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1C=CCC1	REAL250004939909	0	34	-1.0	-49.41	285.53	2.04	-47.37
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004939910	0	37	-1.0	-54.24	322.89	1.62	-52.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC2=C(N1)SC=C2	REAL250004939911	0	31	-1.0	-49.17	291.42	0.71	-48.46
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CN1C	REAL250004939912	0	31	-1.0	-49.36	288.98	2.26	-47.10
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004939913	0	39	-1.0	-48.02	333.01	3.96	-44.06
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004939914	0	34	-1.0	-54.54	297.31	1.20	-53.34
COC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1	REAL250004939915	0	37	-1.0	-48.79	319.71	1.79	-47.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004939916	0	33	-1.0	-50.10	293.85	0.58	-49.52
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1	REAL250004939917	0	31	-1.0	-46.15	288.63	2.30	-43.85
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939918	0	33	-1.0	-51.47	283.85	2.57	-48.90
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004939919	0	36	-1.0	-52.01	305.27	3.24	-48.77
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CC(C)=C1	REAL250004939920	0	36	-1.0	-53.62	310.64	3.23	-50.39
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCCC1	REAL250004939921	0	39	-1.0	-47.36	316.80	2.91	-44.45
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1	REAL250004939922	0	37	-1.0	-50.65	319.09	2.15	-48.50
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1	REAL250004939923	0	30	-1.0	-50.42	274.24	1.97	-48.45
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1	REAL250004939924	0	33	-1.0	-45.73	296.61	2.56	-43.17
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CS1	REAL250004939925	0	27	-1.0	-50.48	259.01	0.83	-49.65
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004939926	0	30	-1.0	-49.62	278.78	2.05	-47.57
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1C	REAL250004939927	0	39	-1.0	-49.92	328.61	3.69	-46.23
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=NN1C	REAL250004939928	0	33	-1.0	-51.67	287.78	0.06	-51.61
CCCC1=NNC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004939929	0	36	-1.0	-45.63	313.84	0.28	-45.35
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004939930	0	32	-1.0	-55.99	285.27	0.61	-55.38
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004939931	0	32	-1.0	-64.74	291.53	0.74	-64.00
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1	REAL250004939932	0	36	-1.0	-52.07	310.71	3.34	-48.73
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C(C)=C1	REAL250004939933	0	36	-1.0	-51.56	305.27	3.25	-48.31
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004939934	0	33	-1.0	-51.85	295.63	2.52	-49.33
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939935	0	37	-1.0	-51.17	319.20	3.12	-48.05
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004939936	0	33	-1.0	-53.08	289.23	2.57	-50.51
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1C	REAL250004939937	0	36	-1.0	-53.68	306.20	3.11	-50.57
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939938	0	37	-1.0	-51.67	317.00	2.96	-48.71
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004939939	0	37	-1.0	-50.69	319.71	1.79	-48.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004939940	0	42	-1.0	-47.37	332.38	3.47	-43.90
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)S1	REAL250004939941	0	32	-1.0	-49.47	292.95	0.30	-49.17
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1	REAL250004939942	0	30	-1.0	-51.02	272.23	-0.43	-51.45
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC=CCC1	REAL250004939943	0	34	-1.0	-48.31	284.21	1.93	-46.38
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C(C)O1	REAL250004939944	0	33	-1.0	-51.46	290.48	1.43	-50.03
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939945	0	37	-1.0	-51.27	317.68	3.53	-47.74
CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004939946	0	37	-1.0	-51.19	320.52	3.08	-48.11
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004939947	0	27	-1.0	-45.69	276.02	1.45	-44.24
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004939948	0	37	-1.0	-50.85	321.54	3.67	-47.18
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939949	0	36	-1.0	-49.11	306.97	2.98	-46.13
CN(C1CC1)S(=O)(=O)[N-]C(=O)CN1C=CC=CC1=O	REAL250004939950	0	33	-1.0	-57.95	294.37	1.11	-56.84
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004939951	0	37	-1.0	-53.89	313.36	3.81	-50.08
COCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1	REAL250004939952	0	37	-1.0	-52.21	322.89	1.64	-50.57
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)C=C1	REAL250004939953	0	34	-1.0	-53.12	302.31	-1.31	-54.43
CN(C1CC1)S(=O)(=O)[N-]C(=O)CSCC#N	REAL250004939954	0	28	-1.0	-50.08	274.07	0.57	-49.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004939955	0	33	-1.0	-52.87	297.31	2.17	-50.70
CC(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C1=CC=CC=C1	REAL250004939956	0	39	-1.0	-47.50	325.04	3.74	-43.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CN1C	REAL250004939957	0	31	-1.0	-52.60	271.91	1.74	-50.86
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1	REAL250004939958	0	37	-1.0	-50.76	321.53	3.68	-47.08
COC(=O)NCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939959	0	31	-1.0	-43.73	279.69	-3.40	-47.13
CSC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939960	0	30	-1.0	-49.39	271.80	0.52	-48.87
CCSCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939961	0	33	-1.0	-45.24	296.39	1.63	-43.61
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004939962	0	33	-1.0	-52.25	293.64	1.40	-50.85
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(N)=O)=C1	REAL250004939963	0	34	-1.0	-62.55	302.33	-1.32	-63.87
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCN(C)C(=O)C1	REAL250004939964	0	37	-1.0	-48.60	308.75	0.02	-48.58
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)C=C1	REAL250004939965	0	33	-1.0	-46.08	292.30	0.71	-45.37
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939966	0	37	-1.0	-50.70	315.70	1.82	-48.88
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=NN1C	REAL250004939967	0	36	-1.0	-52.23	310.09	0.79	-51.44
CCC1=NNC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004939968	0	33	-1.0	-45.93	292.34	-0.49	-46.42
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004939969	0	37	-1.0	-49.33	308.11	0.60	-48.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1COCCO1	REAL250004939970	0	32	-1.0	-48.93	275.31	-1.10	-50.03
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)(F)F	REAL250004939971	0	32	-1.0	-45.55	284.30	1.19	-44.36
CN(C1CC1)S(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004939972	0	40	-1.0	-50.31	326.67	2.52	-47.79
COCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939973	0	33	-1.0	-48.82	285.36	-0.66	-49.48
CCOC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939974	0	33	-1.0	-50.39	284.75	0.58	-49.81
CCOCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939975	0	36	-1.0	-48.80	307.22	0.31	-48.49
CC(C)OCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939976	0	36	-1.0	-45.67	305.99	0.29	-45.38
COC(=O)N(C)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939977	0	34	-1.0	-53.05	300.71	-0.50	-53.55
CC1=CNC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939978	0	31	-1.0	-56.96	273.18	0.36	-56.60
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004939979	0	36	-1.0	-55.43	306.50	1.75	-53.68
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])N1	REAL250004939980	0	30	-1.0	-41.68	284.77	1.12	-40.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=NN1C	REAL250004939981	0	34	-1.0	-48.34	302.57	0.64	-47.70
CN(C1CC1)S(=O)(=O)[N-]C(=O)COCC1CC1	REAL250004939982	0	34	-1.0	-50.20	296.44	1.44	-48.76
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1	REAL250004939983	0	33	-1.0	-52.50	289.22	2.58	-49.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCC1	REAL250004939984	0	36	-1.0	-48.15	294.05	2.16	-45.99
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939985	0	37	-1.0	-58.54	317.01	3.38	-55.16
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1C	REAL250004939986	0	36	-1.0	-52.12	300.72	3.11	-49.01
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CSC=C1	REAL250004939987	0	30	-1.0	-46.95	280.18	1.43	-45.52
CCCCC(CC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939988	0	41	-1.0	-47.18	327.71	3.61	-43.57
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(CC#N)=C1	REAL250004939989	0	34	-1.0	-57.22	310.03	3.07	-54.15
CCC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1=CC=CC=C1	REAL250004939990	0	39	-1.0	-48.57	323.40	4.32	-44.25
CCCCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939991	0	38	-1.0	-46.99	316.18	2.61	-44.38
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939992	0	37	-1.0	-49.87	323.68	-1.84	-51.71
CC(=O)NCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939993	0	33	-1.0	-54.53	290.98	-2.17	-56.70
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCO1	REAL250004939994	0	34	-1.0	-53.28	286.31	0.58	-52.70
COCCSCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939995	0	34	-1.0	-46.83	308.39	-0.10	-46.93
CCOC1CC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939996	0	34	-1.0	-47.22	296.28	0.19	-47.03
CC1=NC=NC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939997	0	31	-1.0	-43.51	274.21	0.55	-42.96
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939998	0	34	-1.0	-43.50	293.01	1.25	-42.25
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004939999	0	37	-1.0	-45.35	317.21	1.76	-43.59
CC(=O)NC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940000	0	33	-1.0	-46.04	289.41	-1.98	-48.02
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004940001	0	30	-1.0	-52.49	272.16	0.62	-51.87
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004940002	0	37	-1.0	-50.16	311.33	4.31	-45.85
C=CCSCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940003	0	31	-1.0	-48.37	287.53	1.39	-46.98
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)OC=C1	REAL250004940004	0	30	-1.0	-52.13	268.14	0.48	-51.65
CC1=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C(C)O1	REAL250004940005	0	36	-1.0	-54.35	313.78	1.96	-52.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N1C	REAL250004940006	0	34	-1.0	-53.26	291.19	2.22	-51.04
COCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004940007	0	34	-1.0	-52.99	305.82	-0.32	-53.31
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940008	0	33	-1.0	-48.42	290.27	2.64	-45.78
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004940009	0	35	-1.0	-51.31	303.72	1.75	-49.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004940010	0	34	-1.0	-46.22	300.81	0.27	-45.95
CC(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)CC(C)(C)C	REAL250004940011	0	44	-1.0	-47.63	338.66	3.15	-44.48
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C(C)N1C	REAL250004940012	0	37	-1.0	-58.27	312.22	2.38	-55.89
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=CO1	REAL250004940013	0	33	-1.0	-47.48	292.35	1.41	-46.07
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004940014	0	33	-1.0	-46.89	301.83	2.39	-44.50
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940015	0	32	-1.0	-46.54	288.99	0.64	-45.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004940016	0	37	-1.0	-51.45	324.67	2.90	-48.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004940017	0	37	-1.0	-50.61	309.46	1.92	-48.69
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940018	0	36	-1.0	-45.71	309.72	-1.17	-46.88
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCN1C=CC=N1	REAL250004940019	0	33	-1.0	-47.09	292.60	0.47	-46.62
CN(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)S(C)(=O)=O	REAL250004940020	0	34	-1.0	-44.62	304.56	-2.98	-47.60
CC(=O)N(C)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940021	0	33	-1.0	-56.23	287.23	-0.44	-56.67
CC(C)SCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940022	0	33	-1.0	-48.73	292.99	1.46	-47.27
CCCCSCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940023	0	36	-1.0	-47.91	317.72	2.41	-45.50
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004940024	0	30	-1.0	-51.63	278.81	2.05	-49.58
CC1=CC(OCC(=O)[N-]S(=O)(=O)N(C)C2CC2)=NO1	REAL250004940025	0	33	-1.0	-51.96	298.95	-0.65	-52.61
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004940026	0	36	-1.0	-56.09	315.40	1.56	-54.53
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCNC(N)=O	REAL250004940027	0	38	-1.0	-54.94	326.92	-3.39	-58.33
CSCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940028	0	30	-1.0	-45.15	274.92	0.74	-44.41
CN(C1CC1)S(=O)(=O)[N-]C(=O)CSC(C)(C)C	REAL250004940029	0	36	-1.0	-49.19	309.59	1.94	-47.25
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940030	0	35	-1.0	-48.32	308.60	1.31	-47.01
CN(C1CC1)S(=O)(=O)[N-]C(=O)CNC(=O)C(C)(C)C	REAL250004940031	0	39	-1.0	-45.14	327.59	-0.76	-45.90
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940032	0	35	-1.0	-47.03	310.41	1.38	-45.65
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004940033	0	33	-1.0	-69.33	294.47	0.68	-68.65
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004940033	1	33	-1.0	-55.52	292.25	0.70	-54.82
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004940034	0	27	-1.0	-44.51	273.71	1.31	-43.20
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)S1	REAL250004940035	0	33	-1.0	-51.05	302.33	2.41	-48.64
CCN1C(C)=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1C	REAL250004940036	0	40	-1.0	-58.16	333.97	3.27	-54.89
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940037	0	37	-1.0	-58.41	316.57	3.14	-55.27
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004940038	0	32	-1.0	-61.60	292.07	3.57	-58.03
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004940039	0	32	-1.0	-51.25	296.02	2.56	-48.69
CCCCCCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940040	0	44	-1.0	-47.14	359.18	4.18	-42.96
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940041	0	34	-1.0	-57.97	295.15	2.47	-55.50
CCCCCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940042	0	41	-1.0	-46.89	337.68	3.39	-43.50
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CC=C1	REAL250004940043	0	39	-1.0	-50.32	322.82	3.41	-46.91
COC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1=CC=CC=C1	REAL250004940044	0	37	-1.0	-52.52	322.34	2.68	-49.84
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004940045	0	39	-1.0	-48.81	333.09	4.08	-44.73
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940046	0	36	-1.0	-46.02	311.17	0.05	-45.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004940047	0	33	-1.0	-61.18	296.56	2.21	-58.97
CCCSCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940048	0	33	-1.0	-48.14	296.22	1.63	-46.51
CC(=CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CC1	REAL250004940049	0	34	-1.0	-49.60	287.81	2.26	-47.34
COC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CC=N1	REAL250004940050	0	33	-1.0	-49.13	295.18	-1.39	-50.52
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC(Cl)=C1	REAL250004940051	0	29	-1.0	-45.35	279.86	0.54	-44.81
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CNC(C(N)=O)=C1	REAL250004940052	0	32	-1.0	-61.12	291.36	-3.61	-64.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004940053	0	33	-1.0	-57.22	293.19	1.22	-56.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=C(C1CC1)C1CC1	REAL250004940054	0	38	-1.0	-50.06	310.55	3.43	-46.63
CC(=CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C1=CC=CC=C1	REAL250004940055	0	37	-1.0	-49.53	320.12	3.80	-45.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=C1CCCC1	REAL250004940056	0	34	-1.0	-51.19	285.65	2.12	-49.07
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940057	0	33	-1.0	-47.51	288.70	0.63	-46.88
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940058	0	37	-1.0	-54.37	319.16	2.13	-52.24
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=C1	REAL250004940059	0	36	-1.0	-49.69	314.42	1.08	-48.61
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004940060	0	26	-1.0	-49.30	267.91	-0.59	-49.89
CCCCSC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940061	0	39	-1.0	-49.18	336.26	2.97	-46.21
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004940062	0	32	-1.0	-47.99	296.39	0.41	-47.58
CC(C)CCSCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940063	0	39	-1.0	-47.78	335.28	2.92	-44.86
CCOC(CC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940064	0	36	-1.0	-50.86	301.46	1.21	-49.65
CC(C)COC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940065	0	39	-1.0	-50.57	326.36	2.06	-48.51
CCCC(C)=CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940066	0	36	-1.0	-49.21	302.70	2.36	-46.85
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)S1	REAL250004940067	0	33	-1.0	-48.30	302.31	2.40	-45.90
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)SC=C1	REAL250004940068	0	33	-1.0	-50.70	296.40	2.23	-48.47
CN(C1CC1)S(=O)(=O)[N-]C(=O)CS(C)(=O)=O	REAL250004940069	0	29	-1.0	-62.24	271.72	-3.45	-65.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004940070	0	37	-1.0	-54.65	310.42	3.77	-50.88
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940071	0	37	-1.0	-50.99	316.66	2.12	-48.87
CC(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CC1	REAL250004940072	0	36	-1.0	-47.12	298.08	2.33	-44.79
CC1CCCCC1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940073	0	42	-1.0	-48.43	320.45	3.02	-45.41
CC(C)OCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940074	0	33	-1.0	-49.96	285.04	0.59	-49.37
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C1CC1)C1CC1	REAL250004940075	0	40	-1.0	-47.23	329.62	3.80	-43.43
CCC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)S1	REAL250004940076	0	32	-1.0	-49.40	297.43	0.43	-48.97
C=CCCOCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940077	0	34	-1.0	-49.30	299.08	1.22	-48.08
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C(=O)N1	REAL250004940078	0	33	-1.0	-66.17	292.02	-0.27	-66.44
COCCOCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940079	0	37	-1.0	-47.38	319.34	-1.19	-48.57
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CNC(=O)C1	REAL250004940080	0	31	-1.0	-44.39	270.73	-2.91	-47.30
CCCOCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940081	0	33	-1.0	-49.57	286.26	0.65	-48.92
CCCCOC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940082	0	39	-1.0	-50.29	327.99	2.12	-48.17
CC(C)CCOCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940083	0	39	-1.0	-49.37	325.33	1.95	-47.42
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940084	0	42	-1.0	-50.12	345.32	2.68	-47.44
COCCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940085	0	36	-1.0	-46.72	306.86	0.12	-46.60
C=CCCOC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940086	0	37	-1.0	-49.93	319.30	1.90	-48.03
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N(C)N=C1	REAL250004940087	0	37	-1.0	-52.41	317.52	1.45	-50.96
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004940088	0	35	-1.0	-51.07	303.81	1.20	-49.87
CC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)S1	REAL250004940089	0	29	-1.0	-49.58	275.94	-0.33	-49.91
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004940090	0	30	-1.0	-53.66	286.55	0.18	-53.48
CCC(OC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940091	0	33	-1.0	-50.25	279.80	0.27	-49.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NN1C	REAL250004940092	0	30	-1.0	-46.66	266.77	0.05	-46.61
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)N=C1	REAL250004940093	0	33	-1.0	-46.04	299.73	-3.05	-49.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC1	REAL250004940094	0	30	-1.0	-45.56	275.82	1.59	-43.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=C1	REAL250004940095	0	33	-1.0	-50.73	293.02	0.28	-50.45
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940096	0	36	-1.0	-48.02	310.51	1.48	-46.54
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940097	0	36	-1.0	-49.18	311.61	3.15	-46.03
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCCC1	REAL250004940098	0	39	-1.0	-48.95	302.34	2.58	-46.37
COC(C)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940099	0	33	-1.0	-49.14	283.00	0.13	-49.01
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)C=C1	REAL250004940100	0	34	-1.0	-45.47	311.06	2.88	-42.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004940101	0	30	-1.0	-55.06	278.70	2.04	-53.02
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCOCC1	REAL250004940102	0	37	-1.0	-47.78	297.22	0.04	-47.74
CC1CCCC(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004940103	0	42	-1.0	-48.28	323.84	3.16	-45.12
CCCC(C)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940104	0	38	-1.0	-46.94	308.14	2.30	-44.64
CCSC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)C	REAL250004940105	0	39	-1.0	-47.55	331.42	2.97	-44.58
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940106	0	41	-1.0	-47.32	325.44	2.81	-44.51
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940107	0	33	-1.0	-56.55	293.81	2.65	-53.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004940108	0	37	-1.0	-54.67	316.25	0.55	-54.12
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940109	0	39	-1.0	-49.76	328.39	3.65	-46.11
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCOC1	REAL250004940110	0	34	-1.0	-46.51	283.37	-0.35	-46.86
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CSC=N1	REAL250004940111	0	26	-1.0	-54.19	253.53	-1.30	-55.49
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004940112	0	40	-1.0	-49.41	315.04	3.07	-46.34
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCN1C=CC=N1	REAL250004940113	0	36	-1.0	-54.32	314.09	1.26	-53.06
CCOCCOC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940114	0	40	-1.0	-52.77	340.23	0.80	-51.97
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N=CO1	REAL250004940115	0	29	-1.0	-52.90	263.06	-2.87	-55.77
COC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)SC=C1	REAL250004940116	0	31	-1.0	-58.83	287.21	1.14	-57.69
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1	REAL250004940117	0	39	-1.0	-49.67	328.54	3.69	-45.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCCC1	REAL250004940118	0	36	-1.0	-49.88	292.14	1.95	-47.93
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CN(C)C1=O	REAL250004940119	0	33	-1.0	-69.28	291.19	1.01	-68.27
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004940120	0	37	-1.0	-49.95	312.52	3.55	-46.40
COC(=O)NCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940121	0	34	-1.0	-50.12	301.82	-2.77	-52.89
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940122	0	39	-1.0	-48.07	326.97	3.77	-44.30
COC(=O)NCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940123	0	37	-1.0	-47.93	323.32	-1.97	-49.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CCCCC1	REAL250004940124	0	37	-1.0	-48.57	306.09	2.71	-45.86
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC(C)(C)C	REAL250004940125	0	41	-1.0	-47.54	328.42	2.74	-44.80
CCC(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)C	REAL250004940126	0	41	-1.0	-47.86	318.39	2.50	-45.36
COCC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940127	0	33	-1.0	-45.55	283.57	-0.73	-46.28
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CC=C1F	REAL250004940128	0	33	-1.0	-47.07	294.51	2.60	-44.47
CN(C1CC1)S(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004940129	0	38	-1.0	-54.97	321.85	0.33	-54.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004940130	0	33	-1.0	-54.89	295.94	2.13	-52.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004940131	0	35	-1.0	-51.33	303.66	1.54	-49.79
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004940132	0	38	-1.0	-49.91	318.25	1.00	-48.91
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCS(C)(=O)=O	REAL250004940133	0	35	-1.0	-61.28	315.33	-2.17	-63.45
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940134	0	33	-1.0	-52.10	290.37	0.18	-51.92
CSC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004940135	0	31	-1.0	-49.99	293.62	0.96	-49.03
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940136	0	39	-1.0	-48.34	328.01	3.77	-44.57
CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=N1	REAL250004940137	0	33	-1.0	-50.96	293.75	0.45	-50.51
COC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=N1	REAL250004940138	0	32	-1.0	-44.15	289.83	-3.42	-47.57
CCCCOCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940139	0	36	-1.0	-49.52	307.76	1.43	-48.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004940140	0	32	-1.0	-44.92	288.83	3.18	-41.74
CNC(=O)C1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1	REAL250004940141	0	37	-1.0	-47.05	310.80	-0.51	-47.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004940142	0	37	-1.0	-46.85	301.10	0.38	-46.47
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004940143	0	32	-1.0	-49.47	295.90	0.32	-49.15
CSCC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940144	0	33	-1.0	-45.55	293.33	1.30	-44.25
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940145	0	39	-1.0	-57.76	332.79	-0.55	-58.31
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C(C)=C1	REAL250004940146	0	37	-1.0	-50.09	313.25	1.89	-48.20
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004940147	0	34	-1.0	-50.49	295.47	3.03	-47.46
CC1CCCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004940148	0	39	-1.0	-49.43	306.67	2.48	-46.95
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N=CO1	REAL250004940149	0	35	-1.0	-54.04	304.56	-1.46	-55.50
CN(C1CC1)S(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004940150	0	38	-1.0	-51.00	317.86	0.12	-50.88
CCCCC(CC)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940151	0	44	-1.0	-47.53	343.74	3.60	-43.93
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004940152	0	34	-1.0	-46.00	291.75	1.79	-44.21
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004940153	0	36	-1.0	-58.30	311.71	0.91	-57.39
CC1CCC(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940154	0	42	-1.0	-48.12	330.88	3.38	-44.74
CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)(C)C	REAL250004940155	0	38	-1.0	-46.67	296.66	1.73	-44.94
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940156	0	42	-1.0	-48.66	332.72	3.38	-45.28
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004940157	0	40	-1.0	-48.77	326.20	1.42	-47.35
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940158	0	37	-1.0	-44.53	314.84	1.21	-43.32
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940159	0	40	-1.0	-51.53	330.12	2.64	-48.89
COC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940160	0	33	-1.0	-51.27	276.64	0.03	-51.24
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CCC1O2	REAL250004940161	0	35	-1.0	-46.06	283.81	-0.17	-46.23
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N=NN1C	REAL250004940162	0	32	-1.0	-53.94	283.75	-1.39	-55.33
CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1=CC=CS1	REAL250004940163	0	33	-1.0	-48.08	299.09	2.21	-45.87
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)(C)C	REAL250004940164	0	38	-1.0	-47.62	306.92	1.96	-45.66
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940165	0	39	-1.0	-49.78	328.53	3.69	-46.09
CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1=CSC=C1	REAL250004940166	0	33	-1.0	-47.85	298.20	2.04	-45.81
CCOC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CC=N1	REAL250004940167	0	36	-1.0	-49.19	317.04	-0.46	-49.65
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N=CO1	REAL250004940168	0	32	-1.0	-53.40	284.57	-2.08	-55.48
CCCCSCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940169	0	39	-1.0	-44.94	339.39	3.21	-41.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004940170	0	40	-1.0	-49.41	327.30	3.40	-46.01
CSCCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940171	0	36	-1.0	-46.38	317.92	2.29	-44.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCOC1	REAL250004940172	0	34	-1.0	-47.50	284.41	-0.43	-47.93
CC1CCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940173	0	39	-1.0	-49.41	305.53	2.55	-46.86
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004940174	0	33	-1.0	-58.62	294.70	1.58	-57.04
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004940175	0	42	-1.0	-49.63	313.58	2.92	-46.71
CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1=CC=CO1	REAL250004940176	0	33	-1.0	-50.82	291.04	1.68	-49.14
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940177	0	33	-1.0	-48.99	295.64	2.64	-46.35
CC1CCC(CCC(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004940178	0	40	-1.0	-49.55	329.36	1.37	-48.18
CCC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940179	0	38	-1.0	-46.07	297.61	1.88	-44.19
CCCCCCC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940180	0	44	-1.0	-47.79	354.86	3.90	-43.89
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004940181	0	40	-1.0	-48.12	323.52	1.08	-47.04
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004940182	0	36	-1.0	-52.16	312.98	2.48	-49.68
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004940183	0	42	-1.0	-47.44	338.30	3.68	-43.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C)C(C2CC2)=C1	REAL250004940184	0	37	-1.0	-59.31	321.97	1.53	-57.78
CC1=CC=NC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940185	0	32	-1.0	-48.79	279.07	0.80	-47.99
CCCCCC(C)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940186	0	44	-1.0	-46.71	351.14	3.86	-42.85
CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CCCC1	REAL250004940187	0	39	-1.0	-48.74	311.88	2.68	-46.06
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C(F)=C1	REAL250004940188	0	33	-1.0	-56.09	293.78	2.66	-53.43
CC1=CSC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940189	0	30	-1.0	-50.53	275.88	1.44	-49.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)S1	REAL250004940190	0	28	-1.0	-44.24	280.61	1.40	-42.84
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004940191	0	33	-1.0	-53.13	290.05	1.30	-51.83
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCC1	REAL250004940192	0	36	-1.0	-47.49	299.93	2.35	-45.14
C=CCOCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940193	0	37	-1.0	-48.83	320.12	0.88	-47.95
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(F)(F)F	REAL250004940194	0	29	-1.0	-42.21	269.82	0.67	-41.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004940195	0	42	-1.0	-48.59	321.31	3.17	-45.42
CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1=CN(C)N=C1	REAL250004940196	0	36	-1.0	-52.75	311.94	0.82	-51.93
CCCCCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940197	0	44	-1.0	-49.10	349.34	3.52	-45.58
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=COC=C1	REAL250004940198	0	33	-1.0	-48.34	292.34	1.25	-47.09
CC(C)CC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940199	0	41	-1.0	-49.36	319.29	2.46	-46.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004940200	0	40	-1.0	-47.08	323.44	1.09	-45.99
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940201	0	32	-1.0	-54.72	279.70	0.68	-54.04
CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1	REAL250004940202	0	36	-1.0	-50.90	293.31	1.83	-49.07
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(C)C	REAL250004940203	0	39	-1.0	-49.20	312.41	3.08	-46.12
CCOCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940204	0	33	-1.0	-45.31	285.72	-0.46	-45.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004940205	0	37	-1.0	-48.64	305.64	0.29	-48.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C#N)=CS1	REAL250004940206	0	28	-1.0	-47.63	279.97	1.21	-46.42
COC1=CSC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940207	0	31	-1.0	-50.25	289.53	0.16	-50.09
CC(C)CCCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940208	0	44	-1.0	-46.93	355.25	3.90	-43.03
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004940209	0	36	-1.0	-47.87	314.27	2.23	-45.64
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004940210	0	33	-1.0	-52.77	295.85	-1.48	-54.25
CN(C1CC1)S(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004940211	0	35	-1.0	-52.90	300.22	-0.69	-53.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC12CCCC2	REAL250004940212	0	37	-1.0	-50.30	303.21	2.81	-47.49
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(F)(F)C1	REAL250004940213	0	30	-1.0	-43.17	270.16	0.96	-42.21
CCCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940214	0	36	-1.0	-51.02	304.59	2.24	-48.78
CCC(CC)(CC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940215	0	41	-1.0	-50.83	316.72	2.14	-48.69
COCCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1	REAL250004940216	0	40	-1.0	-50.73	330.02	0.93	-49.80
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C)C=C1	REAL250004940217	0	31	-1.0	-57.13	277.00	1.41	-55.72
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004940218	0	37	-1.0	-51.41	304.33	1.44	-49.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCCO1	REAL250004940219	0	34	-1.0	-50.77	285.06	-0.31	-51.08
CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)COC1	REAL250004940220	0	34	-1.0	-49.63	284.50	-0.59	-50.22
COCC(C)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940221	0	36	-1.0	-48.16	301.36	-0.01	-48.17
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940222	0	36	-1.0	-47.76	308.47	1.66	-46.10
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=CN=C1	REAL250004940223	0	32	-1.0	-48.46	285.03	0.70	-47.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)CC1	REAL250004940224	0	42	-1.0	-48.97	325.19	2.99	-45.98
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940225	0	36	-1.0	-51.22	302.37	3.32	-47.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCNC(=O)C1	REAL250004940226	0	34	-1.0	-48.14	289.20	-1.94	-50.08
CC1=NOC(CCC(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004940227	0	34	-1.0	-44.61	303.17	-1.11	-45.72
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940228	0	32	-1.0	-48.80	279.09	0.76	-48.04
CCC1(C)CC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940229	0	36	-1.0	-49.02	294.38	2.15	-46.87
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC12CCC2	REAL250004940230	0	34	-1.0	-50.15	288.02	2.22	-47.93
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004940231	0	38	-1.0	-56.10	323.79	1.83	-54.27
CCC(CC)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940232	0	38	-1.0	-47.80	304.67	2.14	-45.66
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CC(F)=C1	REAL250004940233	0	29	-1.0	-44.73	269.22	0.17	-44.56
CCCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1	REAL250004940234	0	39	-1.0	-51.64	317.82	2.63	-49.01
CCC(=CC(=O)[N-]S(=O)(=O)N(C)C1CC1)CC	REAL250004940235	0	36	-1.0	-49.08	299.96	2.30	-46.78
CC1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940236	0	32	-1.0	-49.59	284.25	0.76	-48.83
CC1CCC(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004940237	0	39	-1.0	-47.98	313.94	2.76	-45.22
CC1CCC(=CC(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004940238	0	37	-1.0	-50.80	306.46	2.75	-48.05
CC(C)C1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940239	0	36	-1.0	-50.81	295.17	2.04	-48.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCSC1	REAL250004940240	0	31	-1.0	-44.09	274.97	1.09	-43.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=NN=CN1	REAL250004940241	0	32	-1.0	-51.24	285.59	0.70	-50.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=NNC=N1	REAL250004940241	1	32	-1.0	-53.00	286.21	0.31	-52.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004940242	0	37	-1.0	-46.05	309.91	2.45	-43.60
CCOC(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)C	REAL250004940243	0	42	-1.0	-49.21	337.07	2.26	-46.95
CN(C1CC1)S(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)N=N1	REAL250004940244	0	36	-1.0	-55.19	316.15	0.71	-54.48
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940245	0	33	-1.0	-53.38	291.78	1.23	-52.15
COC(=O)CC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940246	0	35	-1.0	-45.33	301.99	0.82	-44.51
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940247	0	37	-1.0	-47.25	311.22	3.14	-44.11
CSC=CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940248	0	28	-1.0	-48.49	265.85	0.42	-48.07
CCC1CCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004940249	0	37	-1.0	-52.43	308.48	1.70	-50.73
CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCCC1	REAL250004940250	0	39	-1.0	-48.73	305.89	3.21	-45.52
CC(C)CC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1	REAL250004940251	0	42	-1.0	-50.00	326.84	3.28	-46.72
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1F	REAL250004940252	0	33	-1.0	-57.23	292.68	2.61	-54.62
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940253	0	35	-1.0	-54.80	297.69	1.38	-53.42
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C1CC1)C1CC1	REAL250004940254	0	37	-1.0	-48.76	312.02	3.11	-45.65
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940255	0	37	-1.0	-48.23	324.51	1.52	-46.71
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N=C1	REAL250004940256	0	32	-1.0	-55.13	285.11	0.64	-54.49
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004940257	0	33	-1.0	-50.61	292.87	1.45	-49.16
CCCC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)C	REAL250004940258	0	41	-1.0	-47.47	322.76	3.42	-44.05
CC(C)N1C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940259	0	37	-1.0	-53.10	312.43	3.23	-49.87
CCOC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940260	0	36	-1.0	-56.32	314.69	0.78	-55.54
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940261	0	33	-1.0	-55.78	292.84	-0.13	-55.91
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=N1	REAL250004940262	0	36	-1.0	-46.51	316.78	-0.45	-46.96
CN(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C(=O)C1CC1	REAL250004940263	0	37	-1.0	-56.75	318.80	1.10	-55.65
CCCC(CCC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940264	0	41	-1.0	-47.48	327.71	3.60	-43.88
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C)CCCCC1	REAL250004940265	0	42	-1.0	-46.99	317.97	3.01	-43.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1SCCS1	REAL250004940266	0	29	-1.0	-50.31	275.10	1.20	-49.11
COCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940267	0	36	-1.0	-46.12	302.22	-0.10	-46.22
CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CCOCC1	REAL250004940268	0	40	-1.0	-47.51	317.60	0.83	-46.68
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=CO1	REAL250004940269	0	30	-1.0	-49.49	270.95	0.62	-48.87
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CSCCS1	REAL250004940270	0	32	-1.0	-48.52	294.02	1.55	-46.97
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940271	0	36	-1.0	-47.99	312.83	2.05	-45.94
CSC(C)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940272	0	33	-1.0	-49.55	290.75	1.32	-48.23
COCCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940273	0	37	-1.0	-49.89	316.77	0.54	-49.35
CCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N=N1	REAL250004940274	0	35	-1.0	-52.24	310.25	-0.30	-52.54
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940275	0	33	-1.0	-45.78	290.27	2.64	-43.14
CCC(SC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940276	0	33	-1.0	-45.93	292.08	1.37	-44.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)COC1(C)CCC1	REAL250004940277	0	37	-1.0	-51.23	307.39	1.66	-49.57
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCO1	REAL250004940278	0	34	-1.0	-51.60	284.46	0.89	-50.71
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1	REAL250004940279	0	34	-1.0	-51.33	285.20	2.09	-49.24
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C(N)=O)O1	REAL250004940280	0	31	-1.0	-46.82	288.88	-3.36	-50.18
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=N1	REAL250004940281	0	38	-1.0	-48.99	322.91	1.95	-47.04
CCC(C)OCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940282	0	36	-1.0	-50.35	305.81	1.40	-48.95
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004940283	0	37	-1.0	-52.95	311.25	1.21	-51.74
CC1=NC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C(C)S1	REAL250004940284	0	32	-1.0	-54.72	292.52	0.22	-54.50
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)SC=N1	REAL250004940285	0	32	-1.0	-48.60	292.46	0.29	-48.31
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940286	0	35	-1.0	-61.97	309.07	2.30	-59.67
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1	REAL250004940287	0	35	-1.0	-52.57	310.55	2.39	-50.18
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC(CC1)C2	REAL250004940288	0	37	-1.0	-51.24	298.81	2.32	-48.92
CC1=CC=NC=C1C=CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940289	0	36	-1.0	-50.58	312.85	1.76	-48.82
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004940290	0	36	-1.0	-48.92	312.75	2.15	-46.77
CO[C@@H](C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1=CC=CC=C1	REAL250004940291	0	37	-1.0	-52.48	322.34	2.68	-49.80
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCS1	REAL250004940292	0	34	-1.0	-51.19	293.22	1.79	-49.40
CC1CCCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940293	0	36	-1.0	-49.59	294.20	1.98	-47.61
CCC(C)CCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940294	0	44	-1.0	-46.95	351.98	3.78	-43.17
CC1=NOC(C2CC2)=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940295	0	36	-1.0	-48.47	320.64	2.22	-46.25
COCCCOCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940296	0	37	-1.0	-51.15	319.94	-0.28	-51.43
CCCCCC(CC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940297	0	44	-1.0	-47.12	349.21	4.39	-42.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004940298	0	29	-1.0	-52.20	280.53	0.42	-51.78
CC1CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1=O	REAL250004940299	0	38	-1.0	-47.49	314.72	1.82	-45.67
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C(F)F)C=C1	REAL250004940300	0	30	-1.0	-51.51	285.00	-0.24	-51.75
CN(C1CC1)S(=O)(=O)[N-]C(=O)COC(C)(C)C	REAL250004940301	0	36	-1.0	-50.69	299.07	0.98	-49.71
COCCCC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940302	0	39	-1.0	-47.35	324.03	0.63	-46.72
CN(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C1=CC=CC=C1	REAL250004940303	0	38	-1.0	-50.38	320.75	2.73	-47.65
COC1=NC(C)=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940304	0	36	-1.0	-56.07	314.44	0.48	-55.59
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CC(=O)N1	REAL250004940305	0	33	-1.0	-55.43	294.25	-0.62	-56.05
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC=CN=C1	REAL250004940306	0	38	-1.0	-48.43	317.90	1.62	-46.81
CCCC(CCC)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940307	0	44	-1.0	-48.14	347.67	3.67	-44.47
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC(F)(F)F	REAL250004940308	0	32	-1.0	-47.51	291.32	1.44	-46.07
CCCC(=CC(=O)[N-]S(=O)(=O)N(C)C1CC1)CCC	REAL250004940309	0	42	-1.0	-49.34	342.96	3.85	-45.49
CC1CC(=O)CCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940310	0	38	-1.0	-49.07	313.73	1.56	-47.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=C1CCSCC1	REAL250004940311	0	35	-1.0	-47.16	301.21	2.31	-44.85
CSC(C)CCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940312	0	36	-1.0	-48.69	312.67	2.05	-46.64
C#CCCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940313	0	34	-1.0	-47.19	300.47	2.35	-44.84
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C(=O)N1	REAL250004940314	0	36	-1.0	-66.54	308.22	0.42	-66.12
COCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940315	0	34	-1.0	-52.54	291.26	0.72	-51.82
CC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C(C)=N1	REAL250004940316	0	34	-1.0	-44.51	296.03	0.51	-44.00
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)OC=N1	REAL250004940317	0	29	-1.0	-49.00	262.91	-2.89	-51.89
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004940318	0	32	-1.0	-49.87	284.92	-2.15	-52.02
CN(C1CC1)S(=O)(=O)[N-]C(=O)CN1N=CN(C)C1=O	REAL250004940319	0	33	-1.0	-61.25	298.80	0.95	-60.30
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940320	0	39	-1.0	-49.73	324.29	3.52	-46.21
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940321	0	36	-1.0	-52.42	311.85	0.90	-51.52
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(Cl)Cl	REAL250004940322	0	26	-1.0	-41.22	262.02	0.66	-40.56
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940323	0	37	-1.0	-58.59	321.08	-0.24	-58.83
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004940324	0	35	-1.0	-47.67	306.43	1.51	-46.16
CCOC(=O)C(C)(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940325	0	38	-1.0	-54.27	324.14	2.60	-51.67
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC(C)(C)C1	REAL250004940326	0	42	-1.0	-49.57	326.32	2.93	-46.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CN2C=C1	REAL250004940327	0	33	-1.0	-51.88	295.09	3.30	-48.58
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL250004940327	1	34	0.0	-65.41	298.52	3.80	-61.61
COC(=O)N[C@@H](C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940328	0	34	-1.0	-44.47	300.25	-2.51	-46.98
CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)=C1CCCC1	REAL250004940329	0	37	-1.0	-52.14	302.67	2.85	-49.29
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004940330	0	35	-1.0	-46.64	306.48	1.53	-45.11
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004940331	0	35	-1.0	-50.57	305.78	1.52	-49.05
C#CCOCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940332	0	32	-1.0	-46.16	291.50	0.09	-46.07
C=C(C)C(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)OCC	REAL250004940333	0	40	-1.0	-49.78	337.28	2.25	-47.53
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940334	0	41	-1.0	-48.73	318.22	2.48	-46.25
CC1CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCO1	REAL250004940335	0	37	-1.0	-47.80	298.52	0.30	-47.50
CC1CCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004940336	0	36	-1.0	-48.89	294.79	2.00	-46.89
CC1=C(C=CC(=O)[N-]S(=O)(=O)N(C)C2CC2)C=NN1C	REAL250004940337	0	37	-1.0	-54.26	321.96	1.27	-52.99
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004940338	0	37	-1.0	-51.70	326.17	2.79	-48.91
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=[N+]([O-])C=C1	REAL250004940339	0	30	-1.0	-47.32	275.24	0.51	-46.81
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CC=N1	REAL250004940340	0	37	-1.0	-50.26	316.68	1.69	-48.57
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CNC2=N1	REAL250004940341	0	32	-1.0	-55.93	289.24	0.67	-55.26
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C2N=CN=C2N1	REAL250004940341	1	32	-1.0	-42.72	288.24	0.88	-41.84
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004940342	0	31	-1.0	-45.21	282.72	-1.54	-46.75
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1	REAL250004940343	0	28	-1.0	-44.16	257.73	-0.09	-44.25
CCC(C)(CC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940344	0	38	-1.0	-49.96	300.78	1.67	-48.29
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N=C1	REAL250004940345	0	37	-1.0	-57.05	316.21	0.41	-56.64
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N=C1C	REAL250004940346	0	37	-1.0	-52.93	313.58	-0.10	-53.03
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC12CCOC2	REAL250004940347	0	35	-1.0	-52.11	296.68	0.10	-52.01
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCOCC1	REAL250004940348	0	32	-1.0	-50.11	274.90	-0.30	-50.41
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1	REAL250004940349	0	39	-1.0	-48.57	333.09	3.93	-44.64
COC(=O)C1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940350	0	33	-1.0	-47.63	293.25	1.22	-46.41
CC#CCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940351	0	34	-1.0	-49.63	300.80	2.53	-47.10
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)OC(C2CC2)=N1	REAL250004940352	0	36	-1.0	-50.20	316.38	-0.56	-50.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCOC1	REAL250004940353	0	34	-1.0	-45.94	283.77	-0.72	-46.66
CC(CCC(C)(C)C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940354	0	44	-1.0	-48.47	345.59	3.26	-45.21
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C=CCCC1	REAL250004940355	0	34	-1.0	-48.98	283.84	1.94	-47.04
CN(C1CC1)S(=O)(=O)[N-]C(=O)CN1CCOCC1	REAL250004940356	0	36	-1.0	-47.35	296.68	-2.51	-49.86
CCC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)[NH+](CC)CC	REAL250004940357	0	44	0.0	-37.48	328.37	2.25	-35.23
CCC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)N(CC)CC	REAL250004940357	1	43	-1.0	-50.63	329.44	0.52	-50.11
COC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1	REAL250004940358	0	34	-1.0	-48.79	286.13	-0.37	-49.16
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC(C(N)=O)=C1	REAL250004940359	0	31	-1.0	-53.65	288.72	-3.38	-57.03
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(CC(C#N)C2)C1	REAL250004940360	0	38	-1.0	-55.37	325.25	2.93	-52.44
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004940361	0	33	-1.0	-58.14	294.89	1.06	-57.08
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCCCCC1	REAL250004940362	0	42	-1.0	-46.80	308.15	3.39	-43.41
CC1=NSC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940363	0	29	-1.0	-44.32	269.93	0.07	-44.25
CCC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=NN1C	REAL250004940364	0	36	-1.0	-58.92	313.05	0.77	-58.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1COCCN1C	REAL250004940365	0	36	-1.0	-47.75	296.81	-2.81	-50.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCCOC1	REAL250004940366	0	37	-1.0	-51.79	298.43	0.19	-51.60
C#CCCCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940367	0	37	-1.0	-48.72	321.97	3.13	-45.59
CC1CC(C)CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004940368	0	42	-1.0	-49.39	327.01	3.01	-46.38
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C1	REAL250004940369	0	39	-1.0	-49.03	314.43	2.54	-46.49
CCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=N1	REAL250004940370	0	36	-1.0	-50.42	315.25	1.21	-49.21
COC(C)CCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940371	0	36	-1.0	-48.55	304.90	0.12	-48.43
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004940372	0	36	-1.0	-50.48	309.81	2.44	-48.04
C[C@H](C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1=CC=CC=C1	REAL250004940373	0	36	-1.0	-49.39	307.12	3.02	-46.37
C[C@@H](C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1=CC=CC=C1	REAL250004940374	0	36	-1.0	-49.32	307.12	3.02	-46.30
CCC1CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCO1	REAL250004940375	0	40	-1.0	-48.14	319.29	1.13	-47.01
CCC(C)C(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940376	0	38	-1.0	-47.96	302.94	1.99	-45.97
CC(C)OCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940377	0	39	-1.0	-48.83	327.49	1.05	-47.78
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)N1C	REAL250004940378	0	34	-1.0	-49.43	293.93	-0.15	-49.58
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1	REAL250004940379	0	37	-1.0	-48.60	304.59	3.25	-45.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C1	REAL250004940380	0	37	-1.0	-48.87	312.53	3.56	-45.31
COC1(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1	REAL250004940381	0	37	-1.0	-50.96	304.98	1.40	-49.56
CC1OCCCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940382	0	37	-1.0	-51.12	296.58	1.16	-49.96
CC(=O)C(C)(C)CCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940383	0	40	-1.0	-56.93	325.91	1.69	-55.24
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=N1	REAL250004940384	0	35	-1.0	-50.57	305.78	1.52	-49.05
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(Cl)=CS1	REAL250004940385	0	27	-1.0	-47.08	275.91	1.34	-45.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004940386	0	34	-1.0	-48.22	300.77	1.32	-46.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCCCC1	REAL250004940387	0	39	-1.0	-49.80	305.72	2.38	-47.42
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CSC(Cl)=C1	REAL250004940388	0	27	-1.0	-47.81	276.02	1.38	-46.43
COC1CCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940389	0	40	-1.0	-52.74	317.15	0.94	-51.80
CCN1C=C(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)C=N1	REAL250004940390	0	36	-1.0	-51.04	314.55	1.14	-49.90
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=N1	REAL250004940391	0	36	-1.0	-50.96	312.39	0.96	-50.00
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940392	0	39	-1.0	-49.50	325.93	3.64	-45.86
COC1=CC(C)=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940393	0	37	-1.0	-58.11	316.54	3.14	-54.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN1	REAL250004940394	0	32	-1.0	-52.16	285.25	0.90	-51.26
CC(=O)N1CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004940395	0	34	-1.0	-48.43	297.55	-0.74	-49.17
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CO1	REAL250004940396	0	30	-1.0	-52.16	272.47	0.62	-51.54
C=CC(C)(CCOC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940397	0	40	-1.0	-51.28	326.90	1.05	-50.23
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=NNC=C1	REAL250004940398	0	30	-1.0	-55.15	269.26	-1.06	-56.21
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940399	0	42	-1.0	-48.59	331.42	3.31	-45.28
CC(C)C1(C)CC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940400	0	39	-1.0	-49.27	313.37	2.68	-46.59
COC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=NN1C	REAL250004940401	0	34	-1.0	-56.10	295.42	-2.12	-58.22
CC1CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CO1	REAL250004940402	0	34	-1.0	-45.71	285.11	-0.40	-46.11
CC(C)C(F)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940403	0	32	-1.0	-47.65	277.45	0.81	-46.84
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940404	0	33	-1.0	-47.09	288.57	0.90	-46.19
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCCCCC1	REAL250004940405	0	37	-1.0	-51.82	298.82	2.71	-49.11
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=COC=C1	REAL250004940406	0	30	-1.0	-48.90	270.94	0.45	-48.45
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCN1C=CN=N1	REAL250004940407	0	32	-1.0	-46.74	286.40	-0.76	-47.50
COC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)C	REAL250004940408	0	36	-1.0	-48.51	298.66	1.64	-46.87
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCN(C)C1=O	REAL250004940409	0	34	-1.0	-51.94	292.90	-0.63	-52.57
COC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCCCC1	REAL250004940410	0	40	-1.0	-49.12	316.75	1.08	-48.04
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC1(C)C	REAL250004940411	0	39	-1.0	-50.21	309.37	2.38	-47.83
CC(=O)CC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940412	0	40	-1.0	-53.02	318.80	1.99	-51.03
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004940413	0	32	-1.0	-52.22	289.70	-0.26	-52.48
CCOC1CC(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004940414	0	40	-1.0	-51.71	333.22	1.52	-50.19
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CNC(=O)C1	REAL250004940415	0	34	-1.0	-44.55	290.44	-2.42	-46.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=NN1C	REAL250004940416	0	36	-1.0	-46.36	311.86	0.83	-45.53
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)CCCC1	REAL250004940417	0	33	-1.0	-47.46	280.67	1.41	-46.05
CCC1=NC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CO1	REAL250004940418	0	32	-1.0	-52.63	288.55	-2.19	-54.82
CCOC1=NC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CO1	REAL250004940419	0	33	-1.0	-51.07	299.86	-3.77	-54.84
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1C=CCCC1	REAL250004940420	0	37	-1.0	-49.73	302.34	2.67	-47.06
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C#N	REAL250004940421	0	31	-1.0	-57.03	291.09	2.19	-54.84
CC(=O)CCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940422	0	34	-1.0	-56.22	296.39	0.97	-55.25
CC(=O)CCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940423	0	40	-1.0	-59.36	329.55	1.87	-57.49
CC1CCCC1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940424	0	39	-1.0	-48.57	314.27	2.73	-45.84
CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1=CC=CC=C1	REAL250004940425	0	36	-1.0	-49.37	307.13	3.01	-46.36
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC=N1	REAL250004940426	0	28	-1.0	-49.08	258.66	-0.20	-49.28
CC1=CC(C)=NC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940427	0	35	-1.0	-56.42	306.77	1.27	-55.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(F)C1	REAL250004940428	0	33	-1.0	-50.46	280.26	1.48	-48.98
CC1=C(C#N)C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940429	0	34	-1.0	-48.34	302.27	2.81	-45.53
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)CCC1	REAL250004940430	0	30	-1.0	-47.26	263.38	0.83	-46.43
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC(F)(F)C1	REAL250004940431	0	36	-1.0	-46.96	303.48	2.17	-44.79
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1C#N	REAL250004940432	0	34	-1.0	-49.99	307.78	2.79	-47.20
CCOCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940433	0	37	-1.0	-52.62	305.10	1.42	-51.20
CC1CC(C)C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004940434	0	37	-1.0	-53.05	301.74	1.79	-51.26
CN(C1CC1)S(=O)(=O)[N-]C(=O)COC1=CSC=C1	REAL250004940435	0	31	-1.0	-49.67	289.94	1.38	-48.29
CCC1CCCCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940436	0	42	-1.0	-49.08	326.71	3.24	-45.84
CCCC(C)(CC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940437	0	41	-1.0	-50.15	322.28	2.43	-47.72
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C(F)F	REAL250004940438	0	30	-1.0	-48.32	273.17	1.17	-47.15
CCCCC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940439	0	38	-1.0	-48.01	311.86	2.34	-45.67
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=NN1C	REAL250004940440	0	29	-1.0	-42.90	261.78	-1.36	-44.26
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCOCC1	REAL250004940441	0	37	-1.0	-47.46	294.96	0.17	-47.29
COC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940442	0	36	-1.0	-50.53	292.73	0.78	-49.75
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NC=CS1	REAL250004940443	0	26	-1.0	-50.45	254.27	-1.17	-51.62
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004940444	0	32	-1.0	-54.46	294.64	0.17	-54.29
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C(C#N)O1	REAL250004940445	0	31	-1.0	-42.70	290.84	1.16	-41.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC(F)(F)C1	REAL250004940446	0	36	-1.0	-44.54	306.16	2.32	-42.22
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)C#N	REAL250004940447	0	33	-1.0	-39.81	282.68	1.01	-38.80
CCC(C)(OC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940448	0	36	-1.0	-52.03	295.18	0.69	-51.34
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)C1	REAL250004940449	0	33	-1.0	-44.63	287.06	1.56	-43.07
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)N(C)C1CC1)[NH+](C)C	REAL250004940450	0	41	0.0	-39.93	313.80	1.91	-38.02
CC(C)[C@@H](C(=O)[N-]S(=O)(=O)N(C)C1CC1)N(C)C	REAL250004940450	1	40	-1.0	-48.98	306.61	0.01	-48.97
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=CO1	REAL250004940451	0	33	-1.0	-51.49	290.05	1.38	-50.11
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC(C2CCC2)=N1	REAL250004940452	0	36	-1.0	-52.43	315.07	-0.87	-53.30
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCOC1	REAL250004940453	0	37	-1.0	-49.24	301.02	0.40	-48.84
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CN=CC=N1	REAL250004940454	0	34	-1.0	-49.12	300.56	-0.34	-49.46
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=CN1C	REAL250004940455	0	34	-1.0	-57.55	292.18	1.87	-55.68
CC1COCCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940456	0	37	-1.0	-48.34	300.03	0.20	-48.14
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=NS1	REAL250004940457	0	29	-1.0	-53.05	274.76	0.05	-53.00
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=CO1	REAL250004940458	0	36	-1.0	-52.26	310.07	2.00	-50.26
CCC1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940459	0	35	-1.0	-49.47	305.73	1.52	-47.95
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(Cl)N=C1	REAL250004940460	0	29	-1.0	-43.90	279.66	0.53	-43.37
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940461	0	38	-1.0	-54.96	320.31	2.32	-52.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC(C2CC2)=N1	REAL250004940462	0	33	-1.0	-53.07	298.53	-1.37	-54.44
CSC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1	REAL250004940463	0	34	-1.0	-47.88	299.50	1.87	-46.01
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004940464	0	32	-1.0	-46.34	295.95	0.46	-45.88
CC1=CC(=O)N(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1	REAL250004940465	0	36	-1.0	-58.17	315.83	1.77	-56.40
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004940466	0	33	-1.0	-47.87	298.73	-0.14	-48.01
CC1C(=O)CCC1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940467	0	38	-1.0	-45.27	317.02	1.83	-43.44
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2=CC=C(F)C=C21	REAL250004940468	0	34	-1.0	-48.62	301.82	3.14	-45.48
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(F)F	REAL250004940469	0	29	-1.0	-46.33	264.35	0.54	-45.79
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1OCCCO1	REAL250004940470	0	35	-1.0	-49.56	295.52	-0.08	-49.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1OCCO1	REAL250004940471	0	32	-1.0	-50.20	277.32	-0.99	-51.19
COC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CC1	REAL250004940472	0	34	-1.0	-50.30	295.29	1.14	-49.16
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CC=N1	REAL250004940473	0	32	-1.0	-48.37	284.59	0.73	-47.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C(F)F	REAL250004940474	0	32	-1.0	-44.52	280.25	0.90	-43.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C#N)N(C)N=C1	REAL250004940475	0	31	-1.0	-49.58	290.60	-0.31	-49.89
COC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCCC1	REAL250004940476	0	37	-1.0	-49.10	299.80	0.31	-48.79
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=C1	REAL250004940477	0	35	-1.0	-56.35	308.89	2.72	-53.63
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940478	0	36	-1.0	-61.39	312.62	1.21	-60.18
CCC(C)C(OC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940479	0	39	-1.0	-49.87	320.41	1.63	-48.24
COC1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004940480	0	32	-1.0	-47.78	290.69	-3.37	-51.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CCOC1	REAL250004940481	0	34	-1.0	-47.50	284.54	-0.44	-47.94
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(Cl)OC=C1	REAL250004940482	0	27	-1.0	-49.91	265.26	0.38	-49.53
CSC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940483	0	31	-1.0	-48.55	284.66	1.46	-47.09
COC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)N=C1	REAL250004940484	0	36	-1.0	-53.83	313.25	0.13	-53.70
CCC(C)CCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940485	0	38	-1.0	-47.38	308.99	2.22	-45.16
CCOC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCCC1	REAL250004940486	0	40	-1.0	-49.85	321.64	1.28	-48.57
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=CO1	REAL250004940487	0	34	-1.0	-54.99	295.64	1.71	-53.28
CCC1OCCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940488	0	37	-1.0	-46.34	307.50	0.41	-45.93
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(=O)N1C	REAL250004940489	0	34	-1.0	-48.37	289.76	-0.47	-48.84
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCC(C)(C)C	REAL250004940490	0	44	-1.0	-47.07	349.92	3.52	-43.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCOC(C)(C)C	REAL250004940491	0	42	-1.0	-49.00	341.52	1.45	-47.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C1	REAL250004940492	0	36	-1.0	-48.98	291.89	1.72	-47.26
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CS1	REAL250004940493	0	30	-1.0	-52.00	280.85	1.56	-50.44
CC1=COC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1C	REAL250004940494	0	33	-1.0	-52.50	289.52	1.15	-51.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004940495	0	37	-1.0	-50.59	318.10	3.85	-46.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)COC(F)F	REAL250004940496	0	27	-1.0	-47.65	254.51	-0.75	-48.40
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004940497	0	27	-1.0	-50.13	272.72	1.34	-48.79
COCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1	REAL250004940498	0	37	-1.0	-52.38	306.71	0.94	-51.44
CCCC1=NC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CO1	REAL250004940499	0	35	-1.0	-52.11	310.05	-1.42	-53.53
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC(CC2CC2)=N1	REAL250004940500	0	36	-1.0	-52.21	320.16	-0.64	-52.85
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C)N=C1	REAL250004940501	0	29	-1.0	-50.20	266.57	-2.07	-52.27
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004940502	0	34	0.0	-57.98	298.26	3.81	-54.17
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004940502	1	33	-1.0	-47.11	294.84	3.30	-43.81
CC1=COC(C)=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940503	0	33	-1.0	-53.57	294.11	1.21	-52.36
COC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCOCC1	REAL250004940504	0	38	-1.0	-48.20	298.69	0.56	-47.64
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)OC=C1	REAL250004940505	0	36	-1.0	-53.66	309.04	1.81	-51.85
CSCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940506	0	36	-1.0	-46.13	310.40	1.75	-44.38
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C)C(Cl)=C1	REAL250004940507	0	30	-1.0	-52.02	287.68	-0.10	-52.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCCN12	REAL250004940508	0	37	-1.0	-53.14	309.76	2.21	-50.93
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC=CCC1	REAL250004940509	0	37	-1.0	-49.37	299.07	2.28	-47.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=N1	REAL250004940510	0	36	-1.0	-52.54	320.11	0.50	-52.04
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=CS1	REAL250004940511	0	30	-1.0	-50.33	275.93	1.52	-48.81
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=NN(C)N=C1	REAL250004940512	0	35	-1.0	-49.00	308.46	-0.54	-49.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC2CC21	REAL250004940513	0	37	-1.0	-47.95	301.82	2.82	-45.13
CC1=CN=CC(CCC(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940514	0	38	-1.0	-47.52	327.89	2.16	-45.36
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CN=CN=C1	REAL250004940515	0	34	-1.0	-45.70	301.23	1.30	-44.40
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC1(F)F	REAL250004940516	0	27	-1.0	-46.78	253.70	0.44	-46.34
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC(=O)C1CC1	REAL250004940517	0	38	-1.0	-55.73	327.50	2.57	-53.16
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC1	REAL250004940518	0	39	-1.0	-50.14	309.25	2.40	-47.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)CSC(F)F	REAL250004940519	0	27	-1.0	-46.14	266.40	0.34	-45.80
CC(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940520	0	39	-1.0	-49.66	322.41	3.02	-46.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCC(=O)N1	REAL250004940521	0	37	-1.0	-51.80	313.91	-1.03	-52.83
CC1CCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1C	REAL250004940522	0	42	-1.0	-49.38	323.37	2.91	-46.47
C=C[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940523	0	35	-1.0	-46.75	298.04	0.10	-46.65
CC(C)CCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940524	0	38	-1.0	-47.33	312.25	2.34	-44.99
CCCC1CCCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940525	0	42	-1.0	-50.59	335.67	3.49	-47.10
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(Cl)N(C)N=C1	REAL250004940526	0	30	-1.0	-48.51	285.97	-0.06	-48.57
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)(C)[N+](=O)[O-]	REAL250004940527	0	37	-1.0	-49.65	313.23	1.52	-48.13
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CSC(C#N)=C1	REAL250004940528	0	28	-1.0	-47.19	279.63	1.30	-45.89
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NSC=C1	REAL250004940529	0	26	-1.0	-52.56	252.81	-0.76	-53.32
CCC1CCCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940530	0	39	-1.0	-50.35	309.48	2.56	-47.79
C#CCOC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940531	0	32	-1.0	-52.31	290.77	1.09	-51.22
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1CCOC1	REAL250004940532	0	35	-1.0	-50.44	299.86	0.19	-50.25
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN2CCCC2=C1	REAL250004940533	0	34	-1.0	-61.09	295.51	0.39	-60.70
CC1CCCC1(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940534	0	39	-1.0	-50.05	307.00	2.74	-47.31
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C(C#N)N1	REAL250004940535	0	32	-1.0	-47.89	293.33	0.53	-47.36
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004940536	0	34	-1.0	-54.62	295.96	0.37	-54.25
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C(C)(F)F	REAL250004940537	0	35	-1.0	-54.60	293.65	1.31	-53.29
CN(C1CC1)S(=O)(=O)[N-]C(=O)CSC1CC1	REAL250004940538	0	31	-1.0	-48.50	285.30	1.65	-46.85
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=NN(C)C=C1	REAL250004940539	0	36	-1.0	-52.65	314.42	0.99	-51.66
CC1=C(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)C=NN1C	REAL250004940540	0	36	-1.0	-51.49	311.53	0.73	-50.76
CC1=CC(C#N)=CN=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940541	0	33	-1.0	-47.48	300.53	1.07	-46.41
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1CC1	REAL250004940542	0	34	-1.0	-49.72	294.38	2.54	-47.18
COC1CCCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004940543	0	40	-1.0	-48.29	318.29	0.89	-47.40
CCN1N=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004940544	0	32	-1.0	-50.50	288.38	-1.23	-51.73
CNC(=O)NCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940545	0	35	-1.0	-54.75	305.85	-3.52	-58.27
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C(C2CC2)=NO1	REAL250004940546	0	36	-1.0	-48.75	320.45	2.23	-46.52
C=CCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940547	0	36	-1.0	-48.73	299.78	1.80	-46.93
CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)(F)F	REAL250004940548	0	32	-1.0	-52.92	278.29	0.95	-51.97
CCN1N=NC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940549	0	32	-1.0	-43.36	283.60	-0.50	-43.86
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004940550	0	35	-1.0	-51.04	306.97	-0.65	-51.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)=C1CCCC1	REAL250004940551	0	34	-1.0	-48.78	291.67	2.19	-46.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CCC1CC2	REAL250004940552	0	40	-1.0	-49.87	308.50	2.90	-46.97
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=CN1C(C)C	REAL250004940553	0	40	-1.0	-56.91	333.09	3.30	-53.61
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C#N)CC1	REAL250004940554	0	31	-1.0	-55.43	278.19	1.13	-54.30
CC1=CSC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940555	0	30	-1.0	-50.77	280.67	1.49	-49.28
CCCC(OC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940556	0	36	-1.0	-50.41	301.30	1.04	-49.37
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1	REAL250004940557	0	30	-1.0	-58.70	271.68	-0.45	-59.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1Cl	REAL250004940558	0	29	-1.0	-54.76	276.21	0.51	-54.25
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC=N1	REAL250004940559	0	33	-1.0	-55.03	294.85	-1.30	-56.33
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(F)C=CS1	REAL250004940560	0	27	-1.0	-54.48	264.10	0.88	-53.60
COCC(C)C(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940561	0	39	-1.0	-48.27	317.65	0.45	-47.82
CCC[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940562	0	36	-1.0	-49.40	304.99	2.50	-46.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CS1	REAL250004940563	0	26	-1.0	-48.74	254.00	-1.04	-49.78
COC(C)(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CC1	REAL250004940564	0	37	-1.0	-52.11	298.21	1.95	-50.16
COC1CCCCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940565	0	40	-1.0	-50.90	321.34	2.20	-48.70
CC1=NC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C(C)O1	REAL250004940566	0	32	-1.0	-53.46	285.05	-2.13	-55.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC1CC1	REAL250004940567	0	36	-1.0	-47.31	304.80	2.62	-44.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=NC=CC=N1	REAL250004940568	0	34	-1.0	-52.45	301.57	0.49	-51.96
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2O1	REAL250004940569	0	32	-1.0	-49.20	292.11	0.44	-48.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CN=CS1	REAL250004940570	0	32	-1.0	-46.60	296.36	0.52	-46.08
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N=N1	REAL250004940571	0	35	-1.0	-52.45	307.53	-0.54	-52.99
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)C1CC1	REAL250004940572	0	39	-1.0	-45.80	307.08	2.65	-43.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)CN1CCCCC1=O	REAL250004940573	0	37	-1.0	-56.33	310.69	0.82	-55.51
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004940574	0	35	-1.0	-49.47	306.41	-1.38	-50.85
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004940575	0	33	-1.0	-50.99	294.52	-1.24	-52.23
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)CCCCC1	REAL250004940576	0	36	-1.0	-48.00	296.90	2.04	-45.96
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(C#N)=N1	REAL250004940577	0	30	-1.0	-52.42	284.64	0.29	-52.13
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCC(=O)N1	REAL250004940578	0	37	-1.0	-52.86	307.97	-0.86	-53.72
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCSC1	REAL250004940579	0	34	-1.0	-46.01	292.14	1.78	-44.23
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004940580	0	32	-1.0	-55.87	286.46	-2.51	-58.38
C#CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940581	0	35	-1.0	-51.84	315.37	3.56	-48.28
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N=C1	REAL250004940582	0	38	-1.0	-54.02	324.06	1.87	-52.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C)N=N1	REAL250004940583	0	29	-1.0	-52.93	267.19	-1.93	-54.86
C[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940584	0	39	-1.0	-48.35	328.01	3.77	-44.58
CC1=NSC(C)=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940585	0	32	-1.0	-46.60	295.65	0.61	-45.99
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004940586	0	33	-1.0	-47.55	296.05	1.43	-46.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(CCF)N=C1	REAL250004940587	0	33	-1.0	-48.78	300.34	0.58	-48.20
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CN1C	REAL250004940588	0	30	-1.0	-50.70	266.97	1.41	-49.29
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1C1CC1	REAL250004940589	0	37	-1.0	-54.06	321.88	1.75	-52.31
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)C=N1	REAL250004940590	0	35	-1.0	-49.16	306.65	1.31	-47.85
C#CCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940591	0	34	-1.0	-47.33	294.08	1.79	-45.54
COCCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940592	0	39	-1.0	-50.79	318.52	0.26	-50.53
COC1=CC=CN=C1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940593	0	36	-1.0	-56.04	313.56	0.01	-56.03
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)CCOC1	REAL250004940594	0	31	-1.0	-45.94	270.38	-1.18	-47.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CCF)CC1	REAL250004940595	0	33	-1.0	-47.73	289.69	1.62	-46.11
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=CN1C	REAL250004940596	0	37	-1.0	-58.35	313.68	2.59	-55.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC1	REAL250004940597	0	36	-1.0	-49.53	294.15	1.96	-47.57
CN(C1CC1)S(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004940598	0	30	-1.0	-50.02	286.32	0.49	-49.53
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCC1	REAL250004940599	0	36	-1.0	-45.08	301.49	2.33	-42.75
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C)CCCC1	REAL250004940600	0	39	-1.0	-47.24	307.89	2.60	-44.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)COCC1=CC=NC=C1	REAL250004940601	0	36	-1.0	-51.31	319.55	1.14	-50.17
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCCC#N	REAL250004940602	0	36	-1.0	-52.40	315.54	2.35	-50.05
CCOC1CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004940603	0	37	-1.0	-51.22	312.22	0.73	-50.49
CN(C1CC1)S(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004940604	0	36	-1.0	-52.27	319.51	1.11	-51.16
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CN(C)N=C1	REAL250004940605	0	37	-1.0	-51.40	322.94	1.63	-49.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL250004940606	0	36	-1.0	-49.48	312.99	2.06	-47.42
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1	REAL250004940607	0	37	-1.0	-47.68	307.04	-1.22	-48.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CN=C1C1CC1	REAL250004940608	0	35	-1.0	-45.46	304.98	2.23	-43.23
CN(C1CC1)S(=O)(=O)[N-]C(=O)COCC1CCCC1	REAL250004940609	0	40	-1.0	-50.20	330.13	2.59	-47.61
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC2CCC1O2	REAL250004940610	0	38	-1.0	-48.20	308.32	0.70	-47.50
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CCC1	REAL250004940611	0	40	-1.0	-48.79	314.79	3.42	-45.37
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCC(C)(C)CC1	REAL250004940612	0	40	-1.0	-51.27	319.53	3.06	-48.21
CC1CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940613	0	37	-1.0	-51.02	304.41	2.72	-48.30
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N=N1	REAL250004940614	0	31	-1.0	-53.49	280.35	-0.49	-53.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL250004940615	0	35	-1.0	-53.15	288.40	-0.05	-53.20
CC(C)CCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940616	0	41	-1.0	-46.94	333.75	3.12	-43.82
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCCCO1	REAL250004940617	0	37	-1.0	-48.78	297.84	0.43	-48.35
COCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCCC1	REAL250004940618	0	40	-1.0	-52.48	324.36	1.44	-51.04
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[C@H]2CC(=O)[C@@H]1C2	REAL250004940619	0	36	-1.0	-51.68	299.08	1.44	-50.24
CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CCC1	REAL250004940620	0	36	-1.0	-48.49	297.05	2.16	-46.33
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=NC=C1C#N	REAL250004940621	0	33	-1.0	-47.42	303.91	0.90	-46.52
CCC(CC(F)F)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940622	0	35	-1.0	-45.77	295.25	2.28	-43.49
CCC(C)(C)OCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940623	0	39	-1.0	-50.96	315.88	1.64	-49.32
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C(C)(C)C)C1	REAL250004940624	0	42	-1.0	-50.25	330.20	3.01	-47.24
CC1=CN(C)N=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940625	0	33	-1.0	-59.04	290.13	0.23	-58.81
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL250004940626	0	37	-1.0	-50.51	317.97	3.84	-46.67
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CC(Cl)=C1	REAL250004940627	0	29	-1.0	-44.64	279.56	0.61	-44.03
CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940628	0	44	-1.0	-47.94	345.24	4.10	-43.84
CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940629	0	41	-1.0	-47.75	323.79	3.33	-44.42
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)CC1	REAL250004940630	0	38	-1.0	-45.20	308.23	1.48	-43.72
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN2CCCCC2=C1	REAL250004940631	0	37	-1.0	-59.40	313.49	1.18	-58.22
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N(C)N=C1	REAL250004940632	0	33	-1.0	-47.08	285.15	0.74	-46.34
COCC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940633	0	39	-1.0	-46.51	314.98	0.60	-45.91
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(F)CC1	REAL250004940634	0	36	-1.0	-45.80	297.58	2.19	-43.61
CCC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004940635	0	35	-1.0	-56.01	305.94	1.41	-54.60
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N=C1C	REAL250004940636	0	35	-1.0	-56.49	303.00	1.18	-55.31
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC(F)(F)C1	REAL250004940637	0	33	-1.0	-46.42	291.25	1.74	-44.68
CC(OC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940638	0	36	-1.0	-53.87	316.46	0.73	-53.14
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCCC1	REAL250004940639	0	40	-1.0	-48.82	320.04	3.76	-45.06
COC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=NN1C	REAL250004940640	0	34	-1.0	-53.11	304.48	-1.11	-54.22
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	REAL250004940641	0	29	-1.0	-43.26	269.52	0.64	-42.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2C=CC1C2	REAL250004940642	0	35	-1.0	-49.75	287.05	2.26	-47.49
CCCC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=CN1	REAL250004940643	0	37	-1.0	-57.16	315.33	1.75	-55.41
COC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940644	0	39	-1.0	-49.90	317.04	2.13	-47.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1SCCCS1	REAL250004940645	0	32	-1.0	-51.58	292.48	1.83	-49.75
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC2CC2C1	REAL250004940646	0	37	-1.0	-48.70	299.50	2.69	-46.01
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940647	0	33	-1.0	-48.64	289.00	2.61	-46.03
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C2NC=NC2=C1	REAL250004940648	0	33	-1.0	-59.69	293.45	1.53	-58.16
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)F	REAL250004940649	0	30	-1.0	-48.02	271.31	1.15	-46.87
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(=O)N(C)C1	REAL250004940650	0	37	-1.0	-44.84	308.77	0.01	-44.83
CC(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)N1C=CC=N1	REAL250004940651	0	36	-1.0	-47.13	307.14	0.93	-46.20
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)=C1CCC1	REAL250004940652	0	31	-1.0	-49.22	275.66	1.58	-47.64
CC1CCCCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940653	0	39	-1.0	-48.02	302.03	2.46	-45.56
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N=N1	REAL250004940654	0	36	-1.0	-51.60	323.07	0.26	-51.34
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004940655	0	36	-1.0	-48.79	298.73	2.14	-46.65
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC1(F)Cl	REAL250004940656	0	30	-1.0	-44.82	281.35	1.46	-43.36
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC1F	REAL250004940657	0	30	-1.0	-44.89	266.62	1.03	-43.86
C=C(C)C(C)(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940658	0	36	-1.0	-47.41	295.46	1.65	-45.76
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940659	0	33	-1.0	-48.48	297.97	-1.10	-49.58
CC1=C(C)CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940660	0	40	-1.0	-49.02	321.84	3.10	-45.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C1	REAL250004940661	0	37	-1.0	-49.06	305.78	2.64	-46.42
COC1=CC=NC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940662	0	33	-1.0	-55.74	293.40	-0.67	-56.41
CCN1C=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004940663	0	33	-1.0	-58.98	292.99	0.41	-58.57
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1CCCC1	REAL250004940664	0	37	-1.0	-49.48	309.75	2.80	-46.68
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(=O)C1	REAL250004940665	0	32	-1.0	-45.71	277.23	0.51	-45.20
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=C1	REAL250004940666	0	38	-1.0	-59.25	318.78	3.05	-56.20
COCC1(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940667	0	37	-1.0	-48.35	313.90	0.61	-47.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C)CC1(F)Cl	REAL250004940668	0	33	-1.0	-42.27	300.64	2.06	-40.21
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004940669	0	37	-1.0	-48.67	322.62	1.28	-47.39
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=NN(C)C=C1	REAL250004940670	0	33	-1.0	-57.25	292.23	0.27	-56.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CF)CCC1	REAL250004940671	0	33	-1.0	-51.57	281.49	1.45	-50.12
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N=N1	REAL250004940672	0	33	-1.0	-52.42	301.55	-0.51	-52.93
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004940673	0	36	-1.0	-52.32	312.67	0.06	-52.26
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL250004940674	0	42	-1.0	-49.79	339.95	3.44	-46.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004940675	0	37	-1.0	-53.28	317.02	4.00	-49.28
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004940676	0	31	-1.0	-49.25	283.23	0.26	-48.99
CN(C)C1=CN=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=N1	REAL250004940677	0	36	-1.0	-54.59	312.74	-0.36	-54.95
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCC#N	REAL250004940678	0	33	-1.0	-48.03	294.04	1.57	-46.46
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CF)CC1	REAL250004940679	0	30	-1.0	-52.11	264.59	1.36	-50.75
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940680	0	36	-1.0	-49.01	309.69	1.87	-47.14
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940681	0	36	-1.0	-52.87	311.60	2.98	-49.89
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940682	0	36	-1.0	-50.30	309.93	1.92	-48.38
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940683	0	34	-1.0	-51.39	297.28	2.10	-49.29
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940684	0	39	-1.0	-48.64	313.05	2.65	-45.99
CC(C)C1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=CN1	REAL250004940685	0	37	-1.0	-57.47	313.90	1.56	-55.91
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCC1	REAL250004940686	0	37	-1.0	-50.26	310.38	3.03	-47.23
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004940687	0	38	-1.0	-49.62	303.37	2.79	-46.83
CC(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)N1C=CN=C1	REAL250004940688	0	36	-1.0	-43.46	307.76	2.44	-41.02
CCN1C=CC(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004940689	0	36	-1.0	-57.46	313.76	1.12	-56.34
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1COC2	REAL250004940690	0	32	-1.0	-47.15	277.01	-0.47	-47.62
CC(=O)NCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940691	0	39	-1.0	-56.93	326.29	-0.74	-57.67
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004940692	0	40	-1.0	-51.39	324.27	3.47	-47.92
CSCC1(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940693	0	37	-1.0	-47.81	323.24	2.67	-45.14
CCCC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940694	0	38	-1.0	-49.33	306.35	1.95	-47.38
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C#N)CCCCC1	REAL250004940695	0	40	-1.0	-53.27	322.88	2.46	-50.81
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=NN1C	REAL250004940696	0	37	-1.0	-48.96	315.06	2.17	-46.79
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC1COC2(C)C	REAL250004940697	0	38	-1.0	-51.08	306.50	1.15	-49.93
CC(=CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)(C)C	REAL250004940698	0	39	-1.0	-49.81	314.20	2.46	-47.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)N=N1	REAL250004940699	0	33	-1.0	-56.48	300.85	-0.43	-56.91
CN(C1CC1)S(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004940700	0	37	-1.0	-53.07	321.72	2.06	-51.01
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004940701	0	34	-1.0	-44.35	302.44	2.33	-42.02
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CC2C1	REAL250004940702	0	34	-1.0	-49.39	283.47	2.11	-47.28
CC(=CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C1=CC=CO1	REAL250004940703	0	34	-1.0	-49.13	299.69	1.88	-47.25
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004940704	0	30	-1.0	-45.61	278.05	0.36	-45.25
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940705	0	39	-1.0	-53.71	324.85	3.59	-50.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC2CC21	REAL250004940706	0	37	-1.0	-50.09	298.89	2.63	-47.46
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004940707	0	38	-1.0	-49.96	327.93	2.29	-47.67
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004940708	0	33	-1.0	-52.03	295.80	2.72	-49.31
COC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CCOC1	REAL250004940709	0	38	-1.0	-51.16	309.63	0.05	-51.11
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004940710	0	33	-1.0	-48.31	295.34	1.98	-46.33
COCCCOCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940711	0	40	-1.0	-45.93	340.89	-0.58	-46.51
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940712	0	36	-1.0	-50.02	317.91	-0.19	-50.21
CC1=C(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)OC=C1	REAL250004940713	0	33	-1.0	-50.34	291.50	1.26	-49.08
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004940714	0	34	-1.0	-55.40	295.62	1.29	-54.11
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940715	0	38	-1.0	-46.76	316.92	2.30	-44.46
CC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C(N)=N1	REAL250004940716	0	33	-1.0	-44.54	289.90	-1.02	-45.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2CCCCN2C=C1	REAL250004940717	0	38	-1.0	-59.49	315.92	3.04	-56.45
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004940718	0	37	-1.0	-51.79	315.85	4.06	-47.73
COC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CCCC1	REAL250004940719	0	40	-1.0	-50.50	326.48	2.39	-48.11
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940720	0	36	-1.0	-47.99	309.23	1.90	-46.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC1(C)C	REAL250004940721	0	36	-1.0	-49.67	295.02	1.76	-47.91
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940722	0	37	-1.0	-52.56	300.52	1.76	-50.80
CC(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CCCO1	REAL250004940723	0	40	-1.0	-48.58	320.20	1.15	-47.43
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004940724	0	33	-1.0	-52.88	297.01	-0.39	-53.27
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C(C)(F)F)CC1	REAL250004940725	0	33	-1.0	-45.98	292.87	1.67	-44.31
CN(C1CC1)S(=O)(=O)[N-]C(=O)COCC(F)F	REAL250004940726	0	30	-1.0	-55.22	277.78	0.16	-55.06
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940727	0	40	-1.0	-49.35	321.45	2.91	-46.44
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL250004940728	0	40	-1.0	-48.39	331.92	1.32	-47.07
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NC=CC=C1F	REAL250004940729	0	29	-1.0	-58.81	268.22	0.08	-58.73
CC1=COC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940730	0	30	-1.0	-51.97	269.43	0.48	-51.49
COCC(OC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940731	0	34	-1.0	-48.27	293.64	-0.95	-49.22
CC(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C1=CC=CO1	REAL250004940732	0	36	-1.0	-46.76	309.03	1.99	-44.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004940733	0	31	-1.0	-44.48	284.59	0.01	-44.47
CCCC(OCC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940734	0	39	-1.0	-50.97	322.96	1.96	-49.01
COC1CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004940735	0	34	-1.0	-51.15	290.37	-0.24	-51.39
CCOC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CC1	REAL250004940736	0	37	-1.0	-51.53	312.48	2.11	-49.42
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004940737	0	31	-1.0	-50.65	290.39	2.08	-48.57
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940738	0	39	-1.0	-53.34	328.01	3.81	-49.53
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004940739	0	34	-1.0	-51.29	301.86	1.10	-50.19
CC(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C1=CC=NC=C1	REAL250004940740	0	38	-1.0	-46.34	320.35	1.99	-44.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CSC=N1	REAL250004940741	0	29	-1.0	-52.41	273.68	-0.33	-52.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1COC(=O)N1	REAL250004940742	0	29	-1.0	-46.60	262.58	-3.90	-50.50
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004940743	0	40	-1.0	-49.38	323.78	3.35	-46.03
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940744	0	36	-1.0	-47.43	304.95	1.48	-45.95
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940745	0	33	-1.0	-47.93	291.06	2.03	-45.90
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940745	1	34	0.0	-44.39	294.49	2.54	-41.85
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1C	REAL250004940746	0	37	-1.0	-52.68	311.82	1.97	-50.71
CCC1=CNC(=O)C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940747	0	36	-1.0	-66.91	313.42	0.56	-66.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(Cl)C=NN1C	REAL250004940748	0	30	-1.0	-45.36	281.79	0.56	-44.80
CC1=CC(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)=CC(C)=C1	REAL250004940749	0	39	-1.0	-49.91	333.02	3.81	-46.10
CCOC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1	REAL250004940750	0	37	-1.0	-49.70	307.57	0.63	-49.07
CCCCC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)C	REAL250004940751	0	44	-1.0	-47.82	344.26	4.20	-43.62
COC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CCC1	REAL250004940752	0	37	-1.0	-49.96	309.23	1.82	-48.14
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2COC[C@@H]21	REAL250004940753	0	32	-1.0	-48.04	276.55	-0.38	-48.42
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL250004940754	0	34	-1.0	-48.89	284.62	2.13	-46.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004940755	0	40	-1.0	-48.59	322.59	3.40	-45.19
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1Cl	REAL250004940756	0	30	-1.0	-57.39	286.80	0.08	-57.31
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004940757	0	27	-1.0	-50.41	272.74	1.34	-49.07
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(CC2)C1	REAL250004940758	0	34	-1.0	-49.53	288.87	2.14	-47.39
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CN(C)N=N1	REAL250004940759	0	35	-1.0	-53.23	308.39	-0.23	-53.46
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940760	0	33	-1.0	-51.41	292.18	0.40	-51.01
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004940761	0	36	-1.0	-49.35	317.27	2.16	-47.19
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004940762	0	27	-1.0	-51.07	272.71	1.28	-49.79
CCC(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)(C)C	REAL250004940763	0	44	-1.0	-47.68	332.05	2.89	-44.79
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004940764	0	30	-1.0	-50.01	284.85	0.88	-49.13
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C(F)F)N=CO1	REAL250004940765	0	29	-1.0	-52.66	274.51	-2.63	-55.29
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004940766	0	32	-1.0	-52.04	289.02	0.96	-51.08
CCOC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)C	REAL250004940767	0	39	-1.0	-49.47	321.45	2.54	-46.93
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)C	REAL250004940768	0	39	-1.0	-44.91	317.76	-0.18	-45.09
CC(C)[C@H](NC=O)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940769	0	36	-1.0	-46.29	298.74	-1.25	-47.54
CC1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940770	0	29	-1.0	-45.65	264.31	-0.15	-45.80
CCC1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940771	0	32	-1.0	-46.00	285.80	0.59	-45.41
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CO1	REAL250004940772	0	34	-1.0	-48.99	302.58	2.11	-46.88
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)O1	REAL250004940773	0	35	-1.0	-64.74	304.10	-2.27	-67.01
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940774	0	36	-1.0	-45.70	303.10	-1.36	-47.06
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)O1	REAL250004940775	0	30	-1.0	-49.29	268.36	0.77	-48.52
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1COC(=O)N1C	REAL250004940776	0	32	-1.0	-46.41	281.54	-1.24	-47.65
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004940777	0	33	-1.0	-60.53	293.49	2.25	-58.28
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940778	0	35	-1.0	-46.67	305.66	1.17	-45.50
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)S1	REAL250004940779	0	33	-1.0	-51.28	297.75	2.29	-48.99
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC1CCCC2	REAL250004940780	0	37	-1.0	-51.54	299.77	2.62	-48.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004940781	0	33	-1.0	-45.48	285.12	1.49	-43.99
CC1OC(C)C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1C	REAL250004940782	0	40	-1.0	-47.78	327.91	0.96	-46.82
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004940783	0	38	-1.0	-49.32	307.21	0.60	-48.72
CCOC(C)(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940784	0	36	-1.0	-51.74	298.49	0.96	-50.78
CSC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CO1	REAL250004940785	0	31	-1.0	-51.13	295.02	1.01	-50.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004940786	0	30	-1.0	-50.22	285.15	0.87	-49.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C2CC2)C1	REAL250004940787	0	37	-1.0	-50.20	309.56	2.97	-47.23
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940788	0	37	-1.0	-63.99	310.67	0.22	-63.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004940789	0	34	-1.0	-46.71	288.42	-0.37	-47.08
CC1C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1C1CC1	REAL250004940790	0	37	-1.0	-50.48	312.42	3.03	-47.45
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC12CC2	REAL250004940791	0	37	-1.0	-50.71	303.83	2.56	-48.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC2CCC1C2	REAL250004940792	0	40	-1.0	-52.40	311.11	2.69	-49.71
COC1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1C	REAL250004940793	0	36	-1.0	-48.39	307.27	0.12	-48.27
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940794	0	36	-1.0	-45.70	301.90	1.25	-44.45
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CN=N1	REAL250004940795	0	28	-1.0	-53.12	258.70	-1.10	-54.22
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940796	0	33	-1.0	-61.52	291.17	0.58	-60.94
CC1CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C(C)O1	REAL250004940797	0	37	-1.0	-46.75	302.46	0.23	-46.52
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004940798	0	38	-1.0	-50.21	299.65	2.85	-47.36
CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C(C)=N1	REAL250004940799	0	36	-1.0	-52.08	311.88	1.05	-51.03
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=C(C#N)N=C1	REAL250004940800	0	33	-1.0	-45.72	306.02	1.00	-44.72
CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)C(C)(C)C	REAL250004940801	0	44	-1.0	-48.57	324.56	2.65	-45.92
CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCNC1=O	REAL250004940802	0	37	-1.0	-53.89	302.25	-1.06	-54.95
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940803	0	32	-1.0	-54.58	288.82	0.71	-53.87
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940804	0	32	-1.0	-43.29	285.46	0.73	-42.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC(C#N)=C1	REAL250004940805	0	28	-1.0	-44.41	271.37	0.31	-44.10
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004940806	0	30	-1.0	-48.53	285.58	-0.24	-48.77
CCOCCCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940807	0	42	-1.0	-48.87	350.21	1.87	-47.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004940808	0	37	-1.0	-55.98	310.24	1.82	-54.16
CC1=CON=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940809	0	29	-1.0	-53.94	263.55	-0.30	-54.24
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004940810	0	32	-1.0	-45.88	289.36	3.02	-42.86
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940811	0	37	-1.0	-49.41	307.25	3.10	-46.31
CCN1N=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1C	REAL250004940812	0	36	-1.0	-51.63	309.58	0.93	-50.70
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004940813	0	37	-1.0	-50.63	325.05	2.01	-48.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004940814	0	33	-1.0	-54.05	293.80	0.03	-54.02
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)N=C1	REAL250004940815	0	38	-1.0	-54.34	326.57	2.29	-52.05
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004940816	0	38	-1.0	-54.21	305.82	1.62	-52.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C)N=N1	REAL250004940817	0	28	-1.0	-51.46	261.50	-2.52	-53.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)O1	REAL250004940818	0	33	-1.0	-50.72	298.19	-0.74	-51.46
CC1=NC=C(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004940819	0	32	-1.0	-50.53	287.61	-1.91	-52.44
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCN(C)C1=O	REAL250004940820	0	37	-1.0	-63.25	310.25	1.50	-61.75
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940821	0	42	-1.0	-51.33	326.51	3.04	-48.29
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=N1	REAL250004940822	0	32	-1.0	-51.48	290.08	0.94	-50.54
CC1=COC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940823	0	30	-1.0	-52.02	272.14	0.49	-51.53
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004940824	0	34	-1.0	-53.74	305.65	3.04	-50.70
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004940825	0	34	-1.0	-47.99	306.54	3.07	-44.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004940826	0	33	-1.0	-53.07	292.90	1.97	-51.10
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCNC1=O	REAL250004940827	0	34	-1.0	-62.07	288.63	-0.82	-62.89
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CNC(=O)N1C	REAL250004940828	0	33	-1.0	-49.13	287.55	-2.69	-51.82
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)NC=N1	REAL250004940829	0	30	-1.0	-49.34	266.98	-0.15	-49.49
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)N(C)C3CC3)CC2)=C1	REAL250004940830	0	36	-1.0	-46.21	313.93	2.46	-43.75
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(=O)N(C)C=N1	REAL250004940831	0	32	-1.0	-57.98	288.94	0.30	-57.68
CC1CN(C)CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004940832	0	39	-1.0	-51.31	321.71	-0.99	-52.30
CCCC(CC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940833	0	38	-1.0	-47.27	306.21	2.83	-44.44
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2(CC2)C12CC2	REAL250004940834	0	35	-1.0	-51.60	305.65	3.25	-48.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)CC(F)F	REAL250004940835	0	38	-1.0	-45.87	307.95	2.11	-43.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC=CCC1	REAL250004940836	0	37	-1.0	-48.14	298.37	2.55	-45.59
CCN1C=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1C	REAL250004940837	0	37	-1.0	-57.34	313.80	2.76	-54.58
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC(F)(F)C1	REAL250004940838	0	33	-1.0	-43.53	286.53	1.47	-42.06
CC(C)OC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1	REAL250004940839	0	40	-1.0	-49.42	324.64	1.27	-48.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]1(C)CCC(=O)N1	REAL250004940840	0	34	-1.0	-47.05	291.17	-1.99	-49.04
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940841	0	36	-1.0	-58.29	306.98	1.31	-56.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CSC=C1	REAL250004940842	0	31	-1.0	-50.53	290.23	1.96	-48.57
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1C1CC1	REAL250004940843	0	37	-1.0	-48.09	314.70	3.31	-44.78
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940844	0	36	-1.0	-45.46	292.04	1.79	-43.67
CC1COC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004940845	0	34	-1.0	-51.72	287.13	0.75	-50.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004940846	0	38	-1.0	-47.93	315.10	1.35	-46.58
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)CO1	REAL250004940847	0	40	-1.0	-52.81	326.93	1.65	-51.16
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC(=O)N1C	REAL250004940848	0	37	-1.0	-49.00	304.43	0.06	-48.94
C=C1CCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940849	0	37	-1.0	-48.12	303.59	2.55	-45.57
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004940850	0	40	-1.0	-48.00	309.57	2.95	-45.05
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2CCCC2=NN1C	REAL250004940851	0	37	-1.0	-51.06	312.19	1.93	-49.13
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004940852	0	34	-1.0	-48.63	298.14	1.70	-46.93
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940853	0	32	-1.0	-44.07	285.61	0.72	-43.35
CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CCCO1	REAL250004940854	0	37	-1.0	-46.29	303.89	0.39	-45.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004940855	0	36	-1.0	-51.38	317.44	1.20	-50.18
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCC1	REAL250004940856	0	37	-1.0	-50.00	300.39	2.74	-47.26
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC1	REAL250004940857	0	34	-1.0	-49.60	283.73	2.55	-47.05
COC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCSC1	REAL250004940858	0	35	-1.0	-44.16	299.05	0.06	-44.10
COC(=O)[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940859	0	33	-1.0	-55.14	295.80	0.94	-54.20
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940860	0	38	-1.0	-49.34	313.22	0.87	-48.47
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(N)=O)C1	REAL250004940861	0	37	-1.0	-59.75	310.63	-1.98	-61.73
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940862	0	37	-1.0	-49.59	302.55	2.43	-47.16
C#CCSCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940863	0	29	-1.0	-49.35	280.50	1.35	-48.00
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940864	0	34	-1.0	-55.37	305.75	0.59	-54.78
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NC=CC=N1	REAL250004940865	0	28	-1.0	-58.28	259.29	-0.81	-59.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2CCC(=O)C21	REAL250004940866	0	33	-1.0	-50.77	286.65	1.23	-49.54
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940867	0	34	-1.0	-58.66	304.20	-2.09	-60.75
CCOC1C(C)C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940868	0	37	-1.0	-47.82	315.83	1.02	-46.80
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C)C(=O)N1C	REAL250004940869	0	34	-1.0	-48.90	299.49	0.57	-48.33
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CON=C1	REAL250004940870	0	29	-1.0	-46.75	265.18	-0.11	-46.86
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCN1C=NN=N1	REAL250004940871	0	31	-1.0	-45.35	281.11	-0.34	-45.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC2	REAL250004940872	0	34	-1.0	-51.42	286.02	2.07	-49.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CN(C)C=N1	REAL250004940873	0	34	-1.0	-58.94	304.67	2.44	-56.50
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC=CCC1	REAL250004940874	0	37	-1.0	-48.24	302.15	2.68	-45.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004940875	0	36	-1.0	-55.15	302.90	2.19	-52.96
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004940876	0	40	-1.0	-48.84	305.25	3.06	-45.78
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940877	0	34	-1.0	-48.04	304.66	2.97	-45.07
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)C=CCC1	REAL250004940878	0	34	-1.0	-49.45	285.59	1.81	-47.64
CCCCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940879	0	39	-1.0	-51.51	326.08	3.02	-48.49
CC1=CC(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)=NO1	REAL250004940880	0	32	-1.0	-55.21	286.36	0.68	-54.53
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)CC(C)(C)C	REAL250004940881	0	44	-1.0	-50.82	327.36	2.60	-48.22
CC1=NOC(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940882	0	32	-1.0	-48.78	287.13	0.68	-48.10
C=CC(CC)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940883	0	36	-1.0	-46.35	301.73	2.10	-44.25
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL250004940884	0	37	-1.0	-48.82	321.49	1.50	-47.32
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004940885	0	33	-1.0	-58.16	295.71	3.24	-54.92
CCOC(=O)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940886	0	36	-1.0	-47.79	318.23	1.90	-45.89
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004940887	0	37	-1.0	-50.88	317.54	1.56	-49.32
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004940888	0	32	-1.0	-53.17	292.15	0.36	-52.81
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004940889	0	37	-1.0	-48.53	312.31	2.36	-46.17
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004940890	0	35	-1.0	-60.69	302.76	2.69	-58.00
CC1=CC(CCC(=O)[N-]S(=O)(=O)N(C)C2CC2)=NO1	REAL250004940891	0	35	-1.0	-49.79	308.51	1.41	-48.38
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940892	0	42	0.0	-40.32	324.70	2.34	-37.98
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940892	1	42	0.0	-40.28	324.78	2.32	-37.96
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940892	1	41	-1.0	-51.39	323.38	0.27	-51.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004940893	0	33	-1.0	-46.82	301.43	1.30	-45.52
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940894	0	37	-1.0	-46.21	307.93	0.34	-45.87
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940895	0	39	-1.0	-50.17	324.37	3.54	-46.63
COC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=NC=N1	REAL250004940896	0	32	-1.0	-48.70	290.99	-1.75	-50.45
COC1=NC=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004940897	0	32	-1.0	-51.44	290.83	-3.51	-54.95
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004940898	0	32	-1.0	-44.09	288.79	-1.79	-45.88
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)C(F)F	REAL250004940899	0	35	-1.0	-44.29	293.36	1.57	-42.72
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC(=O)N1C	REAL250004940900	0	34	-1.0	-49.22	294.51	-0.13	-49.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(F)O1	REAL250004940901	0	27	-1.0	-45.77	256.68	-0.09	-45.86
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004940902	0	36	-1.0	-50.09	296.94	2.32	-47.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)C(C)(C)C1(C)C	REAL250004940903	0	42	-1.0	-51.50	325.44	2.68	-48.82
CC1=CN=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C(C)=C1	REAL250004940904	0	35	-1.0	-54.65	301.15	1.31	-53.34
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC=CC1	REAL250004940905	0	34	-1.0	-48.65	285.19	1.82	-46.83
CC(C)C1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)COC1	REAL250004940906	0	37	-1.0	-50.14	297.82	-0.20	-50.34
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004940907	0	32	-1.0	-57.58	288.89	0.34	-57.24
CC1=CN=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1C	REAL250004940908	0	35	-1.0	-56.18	302.40	1.20	-54.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004940909	0	37	-1.0	-60.65	313.41	1.91	-58.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1C	REAL250004940910	0	37	-1.0	-47.82	318.62	2.14	-45.68
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004940911	0	40	-1.0	-47.09	313.10	0.81	-46.28
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=N1	REAL250004940912	0	34	-1.0	-50.61	306.56	1.00	-49.61
CC1CCC(C)(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940913	0	42	-1.0	-50.00	326.06	2.92	-47.08
CC(C)CC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)COC1	REAL250004940914	0	40	-1.0	-49.99	319.85	0.64	-49.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CN(C)N=N1	REAL250004940915	0	32	-1.0	-60.32	286.24	-0.96	-61.28
CC1=NOC(CCC(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940916	0	35	-1.0	-45.98	308.53	1.46	-44.52
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1C(C)(C)C1(C)C	REAL250004940917	0	42	-1.0	-49.60	333.18	3.14	-46.46
CC(C)CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)C	REAL250004940918	0	44	-1.0	-48.09	339.95	3.92	-44.17
C[C@@H](C(=O)[N-]S(=O)(=O)N(C)C1CC1)N1C=NN=N1	REAL250004940919	0	31	-1.0	-39.71	276.49	-0.85	-40.56
CNC(=O)CCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940920	0	33	-1.0	-48.59	289.80	-2.18	-50.77
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1	REAL250004940921	0	37	-1.0	-46.28	306.34	2.37	-43.91
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C#N)C=C1F	REAL250004940922	0	31	-1.0	-49.31	293.17	2.37	-46.94
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC(C(N)=O)=C1	REAL250004940923	0	33	-1.0	-53.95	299.94	-3.04	-56.99
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C(N)=O)=CC=N1	REAL250004940924	0	33	-1.0	-63.71	298.59	-3.22	-66.93
CN(C1CC1)S(=O)(=O)[N-]C(=O)COC1(C)CCCC1	REAL250004940925	0	40	-1.0	-51.39	323.80	2.30	-49.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004940926	0	36	-1.0	-45.93	313.13	2.52	-43.41
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N=C1F	REAL250004940927	0	32	-1.0	-53.05	290.44	0.57	-52.48
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004940928	0	35	-1.0	-49.35	292.22	0.35	-49.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CC1(C)C	REAL250004940929	0	39	-1.0	-47.56	323.32	2.98	-44.58
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCOC(C)(C)C1	REAL250004940930	0	40	-1.0	-48.93	318.16	0.78	-48.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004940931	0	34	-1.0	-49.56	302.44	0.13	-49.43
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004940932	0	40	-1.0	-51.08	321.50	3.39	-47.69
COC1CCCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940933	0	37	-1.0	-54.08	305.53	0.59	-53.49
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CCCC21	REAL250004940934	0	37	-1.0	-49.25	294.75	2.52	-46.73
COC(=O)[C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004940935	0	36	-1.0	-53.69	311.57	1.44	-52.25
CCC1=NC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CS1	REAL250004940936	0	32	-1.0	-54.70	296.96	0.17	-54.53
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004940937	0	40	-1.0	-48.89	305.54	3.05	-45.84
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004940938	0	40	-1.0	-47.46	316.15	3.19	-44.27
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCCOCC1	REAL250004940939	0	35	-1.0	-50.10	290.76	0.41	-49.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCCC(C)(C)C1	REAL250004940940	0	40	-1.0	-51.80	319.50	3.06	-48.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004940941	0	33	-1.0	-50.34	295.01	1.24	-49.10
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004940942	0	34	-1.0	-52.78	303.65	2.21	-50.57
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1(C)CC1	REAL250004940943	0	36	-1.0	-47.53	299.65	2.20	-45.33
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC1F	REAL250004940944	0	30	-1.0	-47.13	263.55	0.88	-46.25
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004940945	0	38	-1.0	-51.77	305.45	3.12	-48.65
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940946	0	40	-1.0	-50.11	318.30	3.06	-47.05
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940947	0	39	-1.0	-51.64	323.89	4.09	-47.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C)C=CC1=O	REAL250004940948	0	33	-1.0	-69.82	292.69	1.40	-68.42
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004940949	0	36	-1.0	-54.94	318.01	2.27	-52.67
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004940950	0	34	-1.0	-50.90	300.14	3.00	-47.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004940951	0	34	-1.0	-49.30	306.55	3.07	-46.23
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004940952	0	40	-1.0	-49.51	310.62	3.11	-46.40
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940953	0	32	-1.0	-47.76	287.02	0.48	-47.28
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=C1	REAL250004940954	0	36	-1.0	-56.77	309.73	0.65	-56.12
COC1(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004940955	0	34	-1.0	-50.33	292.38	0.50	-49.83
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004940956	0	40	-1.0	-47.94	317.78	3.39	-44.55
CC1=NSC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940957	0	29	-1.0	-46.05	275.57	0.02	-46.03
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004940958	0	33	-1.0	-66.51	294.35	3.02	-63.49
CCOCCOCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940959	0	40	-1.0	-47.38	341.20	-0.23	-47.61
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1CF	REAL250004940960	0	30	-1.0	-51.36	268.58	1.09	-50.27
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004940961	0	38	-1.0	-53.55	319.25	1.25	-52.30
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)CF	REAL250004940962	0	32	-1.0	-43.11	275.62	0.79	-42.32
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCNC(=O)C1	REAL250004940963	0	37	-1.0	-53.40	305.71	-1.62	-55.02
CC1=CSC(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004940964	0	33	-1.0	-47.86	302.07	2.27	-45.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC=CCO1	REAL250004940965	0	32	-1.0	-51.07	276.26	0.77	-50.30
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC(F)C1	REAL250004940966	0	33	-1.0	-50.16	284.70	1.66	-48.50
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004940967	0	34	-1.0	-44.35	302.44	2.33	-42.02
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004940968	0	37	-1.0	-53.41	311.62	3.95	-49.46
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004940969	0	30	-1.0	-49.54	287.76	0.36	-49.18
COC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1C	REAL250004940970	0	37	-1.0	-51.72	317.28	1.96	-49.76
COC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=CS1	REAL250004940971	0	31	-1.0	-57.84	288.90	1.24	-56.60
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004940972	0	34	-1.0	-48.18	298.93	2.38	-45.80
C=C(C)CCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940973	0	36	-1.0	-47.31	307.61	2.28	-45.03
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940974	0	36	-1.0	-48.62	307.57	-0.22	-48.84
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-]	REAL250004940975	0	31	-1.0	-49.27	280.79	0.68	-48.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)COCC(F)(F)F	REAL250004940976	0	30	-1.0	-49.86	284.34	0.30	-49.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCCO1	REAL250004940977	0	40	-1.0	-51.31	319.20	1.95	-49.36
CCC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)C	REAL250004940978	0	38	-1.0	-46.53	300.61	2.66	-43.87
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC2=C1COC2	REAL250004940979	0	32	-1.0	-51.41	286.64	-0.76	-52.17
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940980	0	37	-1.0	-52.14	315.53	3.88	-48.26
CN(C1CC1)S(=O)(=O)[N-]C(=O)CN1C=C(C#N)C=N1	REAL250004940981	0	31	-1.0	-50.14	290.51	0.43	-49.71
CC(=CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)C	REAL250004940982	0	36	-1.0	-49.37	297.75	2.05	-47.32
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CON=C1	REAL250004940983	0	32	-1.0	-46.27	286.58	0.69	-45.58
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2CCOCC21	REAL250004940984	0	35	-1.0	-50.39	294.02	0.42	-49.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004940985	0	36	-1.0	-49.34	313.16	2.09	-47.25
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C(C)O1	REAL250004940986	0	36	-1.0	-52.01	311.96	2.20	-49.81
CCC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C(C)O1	REAL250004940987	0	36	-1.0	-51.06	311.96	2.21	-48.85
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940988	0	38	-1.0	-54.88	313.56	2.04	-52.84
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940989	0	34	-1.0	-44.64	291.09	-0.42	-45.06
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL250004940990	0	37	-1.0	-57.62	322.96	1.61	-56.01
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004940991	0	44	-1.0	-47.39	342.64	3.24	-44.15
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)OC=N1	REAL250004940992	0	32	-1.0	-49.31	284.40	-2.16	-51.47
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004940993	0	36	-1.0	-54.84	310.79	-0.77	-55.61
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N=CS1	REAL250004940994	0	29	-1.0	-53.82	270.58	-0.50	-54.32
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC(C)(C)C1	REAL250004940995	0	39	-1.0	-50.75	311.09	2.27	-48.48
CSC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)C	REAL250004940996	0	36	-1.0	-46.36	309.12	2.19	-44.17
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(C(N)=O)C=N1	REAL250004940997	0	32	-1.0	-46.60	295.48	-5.03	-51.63
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(F)C1	REAL250004940998	0	30	-1.0	-44.83	263.12	0.88	-43.95
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CC(C)=N1	REAL250004940999	0	35	-1.0	-49.11	306.20	1.34	-47.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004941000	0	36	-1.0	-52.98	305.32	2.08	-50.90
CC1CC(C)(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004941001	0	36	-1.0	-50.23	290.92	1.77	-48.46
COCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCCO1	REAL250004941002	0	38	-1.0	-54.38	317.58	-0.98	-55.36
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941003	0	34	-1.0	-57.43	294.95	1.13	-56.30
C#CC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCCC1	REAL250004941004	0	35	-1.0	-50.41	298.39	2.31	-48.10
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC(C#N)C1	REAL250004941005	0	34	-1.0	-46.07	292.00	1.40	-44.67
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004941006	0	33	-1.0	-48.12	301.43	1.18	-46.94
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004941007	0	33	-1.0	-45.20	292.83	0.08	-45.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004941008	0	40	-1.0	-51.26	312.64	2.81	-48.45
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004941009	0	32	-1.0	-47.64	289.86	2.30	-45.34
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004941010	0	38	-1.0	-49.53	300.09	0.51	-49.02
CCC(CCOC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941011	0	39	-1.0	-48.80	318.39	1.12	-47.68
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=NN1C	REAL250004941012	0	33	-1.0	-48.81	290.46	-0.00	-48.81
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004941013	0	33	-1.0	-44.55	295.16	1.03	-43.52
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)N=CS1	REAL250004941014	0	32	-1.0	-54.41	292.06	0.27	-54.14
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCO1	REAL250004941015	0	32	-1.0	-49.34	274.86	0.18	-49.16
CCCN1C=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004941016	0	36	-1.0	-58.52	314.49	1.16	-57.36
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941017	0	32	-1.0	-42.42	284.84	1.17	-41.25
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941018	0	34	-1.0	-53.05	292.82	2.71	-50.34
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004941019	0	36	-1.0	-52.51	304.65	2.00	-50.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004941020	0	34	-1.0	-43.41	294.92	2.21	-41.20
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004941021	0	37	-1.0	-53.57	313.77	2.48	-51.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)CN1CCNC(=O)C1	REAL250004941022	0	36	-1.0	-54.50	302.48	-4.09	-58.59
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941023	0	34	-1.0	-48.43	293.06	-2.00	-50.43
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C#N)CC12CCC2	REAL250004941024	0	35	-1.0	-46.56	307.81	2.46	-44.10
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004941025	0	38	-1.0	-48.75	312.14	0.61	-48.14
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004941026	0	36	-1.0	-56.96	309.18	1.86	-55.10
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004941027	0	37	-1.0	-54.31	312.30	2.50	-51.81
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004941028	0	42	-1.0	-49.40	330.35	3.04	-46.36
CN(C1CC1)S(=O)(=O)[N-]C(=O)CN1N=CN=N1	REAL250004941029	0	28	-1.0	-48.58	260.52	-1.33	-49.91
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL250004941030	0	40	-1.0	-50.24	318.71	3.09	-47.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004941031	0	36	-1.0	-56.11	313.46	2.02	-54.09
CC(C)=CCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941032	0	36	-1.0	-47.43	303.90	2.28	-45.15
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941033	0	33	-1.0	-54.84	290.46	0.66	-54.18
CC(=O)OCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941034	0	35	-1.0	-49.16	308.72	1.24	-47.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004941035	0	33	-1.0	-56.23	299.58	0.54	-55.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCC(=O)C1	REAL250004941036	0	35	-1.0	-50.51	295.46	0.97	-49.54
CC1=NC=C(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)S1	REAL250004941037	0	32	-1.0	-48.36	296.91	0.46	-47.90
CCCC(CC)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941038	0	41	-1.0	-47.72	322.24	2.81	-44.91
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004941039	0	31	-1.0	-48.31	286.16	1.90	-46.41
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941040	0	35	-1.0	-43.37	314.46	-1.89	-45.26
COCC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)OC=C1	REAL250004941041	0	34	-1.0	-50.66	302.49	-0.39	-51.05
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004941042	0	41	-1.0	-47.63	297.67	4.20	-43.43
COC1=CN=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004941043	0	33	-1.0	-49.46	292.36	-0.63	-50.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004941044	0	32	-1.0	-48.48	280.47	-3.05	-51.53
CC1=CNC(CCC(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004941045	0	36	-1.0	-50.11	312.91	0.56	-49.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004941046	0	38	-1.0	-49.39	317.76	0.13	-49.26
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C)C(F)=C1	REAL250004941047	0	30	-1.0	-50.69	278.15	-0.51	-51.20
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C(C)(C)C1(F)F	REAL250004941048	0	33	-1.0	-46.72	287.25	1.59	-45.13
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)CC1CC1	REAL250004941049	0	33	-1.0	-46.27	289.74	1.86	-44.41
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004941050	0	28	-1.0	-51.06	276.09	-0.31	-51.37
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1COC(=O)N1	REAL250004941051	0	29	-1.0	-46.65	262.62	-3.90	-50.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1COC(=O)N1	REAL250004941052	0	29	-1.0	-46.64	262.93	-3.93	-50.57
CCC(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CC1	REAL250004941053	0	39	-1.0	-48.09	314.35	2.83	-45.26
CC(=CC1CC1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941054	0	34	-1.0	-50.89	290.40	2.46	-48.43
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(CC(=O)N2)C1	REAL250004941055	0	35	-1.0	-47.69	302.66	-2.57	-50.26
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCOC1CC1	REAL250004941056	0	34	-1.0	-45.51	296.08	0.32	-45.19
COCN1N=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941057	0	34	-1.0	-49.59	295.92	-1.53	-51.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004941058	0	32	-1.0	-49.75	292.49	1.29	-48.46
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](O)(C#N)C1	REAL250004941059	0	32	-1.0	-46.11	288.24	-2.33	-48.44
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004941060	0	36	-1.0	-47.40	311.88	1.91	-45.49
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004941061	0	39	-1.0	-46.53	322.07	2.91	-43.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004941062	0	38	-1.0	-56.70	310.59	1.84	-54.86
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004941063	0	37	-1.0	-50.14	312.95	3.49	-46.65
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC(F)C1	REAL250004941064	0	33	-1.0	-46.14	280.02	1.36	-44.78
CC1CCC(C)(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004941065	0	39	-1.0	-50.21	313.56	2.52	-47.69
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C(C)=CO1	REAL250004941066	0	36	-1.0	-53.92	315.60	1.99	-51.93
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004941067	0	40	-1.0	-51.71	314.39	2.91	-48.80
COC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CC(C)=N1	REAL250004941068	0	36	-1.0	-48.44	316.79	-0.78	-49.22
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941069	0	42	-1.0	-45.55	331.28	0.95	-44.60
CCSC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941070	0	33	-1.0	-49.69	293.27	1.39	-48.30
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004941071	0	35	-1.0	-51.48	295.19	-0.52	-52.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)C(C)(F)F	REAL250004941072	0	38	-1.0	-45.11	307.13	1.96	-43.15
CCC1(C)CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004941073	0	39	-1.0	-49.11	314.34	2.51	-46.60
CC(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C(F)F	REAL250004941074	0	32	-1.0	-46.15	279.83	1.10	-45.05
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C(C)C=N1	REAL250004941075	0	35	-1.0	-47.84	300.80	1.39	-46.45
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004941076	0	37	-1.0	-54.33	310.53	1.38	-52.95
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004941077	0	36	-1.0	-51.11	308.35	1.98	-49.13
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1OCCC1(C)C	REAL250004941078	0	40	-1.0	-52.82	321.86	1.45	-51.37
CCC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C(C)=N1	REAL250004941079	0	37	-1.0	-44.41	317.52	1.12	-43.29
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=NC(C)=N1	REAL250004941080	0	34	-1.0	-50.65	302.18	0.36	-50.29
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=NS1	REAL250004941081	0	29	-1.0	-44.69	270.97	0.30	-44.39
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004941082	0	32	-1.0	-51.10	292.36	-0.36	-51.46
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004941083	0	29	-1.0	-39.67	275.51	0.09	-39.58
COC(=O)C(OC)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941084	0	33	-1.0	-49.66	297.62	0.16	-49.50
COC(=O)[C@@H]1C[C@]1(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941085	0	36	-1.0	-56.22	310.94	2.49	-53.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004941086	0	37	-1.0	-49.84	312.39	3.54	-46.30
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(CC#N)C=C1	REAL250004941087	0	31	-1.0	-65.76	292.39	0.14	-65.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004941088	0	35	-1.0	-55.03	303.66	1.75	-53.28
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004941089	0	38	-1.0	-50.27	311.69	0.85	-49.42
CCN1C=NC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004941090	0	32	-1.0	-61.50	287.98	1.02	-60.48
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC#N	REAL250004941091	0	31	-1.0	-47.13	287.93	0.64	-46.49
CC(C)CC(F)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941092	0	35	-1.0	-46.16	295.10	1.56	-44.60
C=C(Cl)CCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941093	0	30	-1.0	-45.44	281.52	1.36	-44.08
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941094	0	39	-1.0	-48.57	316.82	2.86	-45.71
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC1CCC1	REAL250004941095	0	39	-1.0	-47.45	321.42	3.13	-44.32
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[N@H+](C)C1	REAL250004941096	0	39	0.0	-53.51	311.16	1.82	-51.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[N@@H+](C)C1	REAL250004941096	1	39	0.0	-53.61	311.32	1.82	-51.79
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941097	0	36	-1.0	-43.96	308.91	2.28	-41.68
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004941098	0	32	-1.0	-49.99	290.14	-0.82	-50.81
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941099	0	39	-1.0	-45.76	312.54	2.49	-43.27
CCC(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)OC	REAL250004941100	0	36	-1.0	-48.72	298.70	0.86	-47.86
CCC(CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CCC1	REAL250004941101	0	42	-1.0	-48.11	330.09	3.38	-44.73
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941102	0	36	-1.0	-49.99	312.85	1.74	-48.25
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941103	0	36	-1.0	-48.86	312.99	1.77	-47.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004941104	0	40	-1.0	-49.82	309.74	2.83	-46.99
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(=O)C1(C)C	REAL250004941105	0	35	-1.0	-42.71	295.76	0.98	-41.73
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941106	0	36	-1.0	-49.77	302.55	2.28	-47.49
CCCC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)OC=N1	REAL250004941107	0	35	-1.0	-49.84	305.91	-1.38	-51.22
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004941108	0	35	-1.0	-55.53	301.31	1.28	-54.25
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004941109	0	36	-1.0	-47.47	307.75	0.11	-47.36
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004941110	0	33	-1.0	-58.77	291.60	0.11	-58.66
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OC2	REAL250004941111	0	35	-1.0	-47.34	296.41	-0.09	-47.43
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004941112	0	38	-1.0	-52.49	302.44	0.64	-51.85
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C1)CO2	REAL250004941113	0	32	-1.0	-51.56	274.31	-0.55	-52.11
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCC(C#N)C1	REAL250004941114	0	40	-1.0	-58.52	326.46	2.78	-55.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CC=CCC1	REAL250004941115	0	34	-1.0	-48.22	284.03	1.93	-46.29
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC(=O)C1	REAL250004941116	0	32	-1.0	-48.02	280.83	0.65	-47.37
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004941117	0	32	-1.0	-58.84	287.91	0.54	-58.30
C#CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCCC1	REAL250004941118	0	38	-1.0	-51.02	314.67	3.55	-47.47
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004941119	0	34	-1.0	-46.60	296.49	-0.10	-46.70
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004941120	0	33	-1.0	-42.66	291.62	2.77	-39.89
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941121	0	36	-1.0	-53.71	315.15	2.02	-51.69
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941122	0	33	-1.0	-50.94	296.40	2.17	-48.77
CC(C)C1CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004941123	0	39	-1.0	-49.16	318.72	2.75	-46.41
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=NNC1=O	REAL250004941124	0	32	-1.0	-44.06	288.33	-2.06	-46.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004941125	0	32	-1.0	-61.75	289.77	0.12	-61.63
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CN=CN=C1	REAL250004941126	0	31	-1.0	-46.60	279.84	0.50	-46.10
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)CC#N	REAL250004941127	0	33	-1.0	-41.20	287.67	0.89	-40.31
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004941128	0	34	-1.0	-50.90	300.14	3.00	-47.90
COC(=O)C1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1C	REAL250004941129	0	36	-1.0	-47.91	309.18	1.78	-46.13
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941130	0	33	-1.0	-42.74	300.01	1.06	-41.68
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C1	REAL250004941131	0	35	-1.0	-51.66	307.11	3.57	-48.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)CO2	REAL250004941132	0	35	-1.0	-51.58	296.12	-0.02	-51.60
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004941133	0	38	-1.0	-50.55	313.05	1.55	-49.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C)(F)C1	REAL250004941134	0	33	-1.0	-45.60	284.42	1.48	-44.12
CCSCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941135	0	30	-1.0	-48.45	274.72	0.83	-47.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CN(C)C1=O	REAL250004941136	0	32	-1.0	-64.57	285.98	0.73	-63.84
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941137	0	42	-1.0	-48.56	338.11	3.36	-45.20
CC1CCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004941138	0	34	-1.0	-52.57	287.46	0.87	-51.70
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004941139	0	32	-1.0	-54.91	287.94	3.04	-51.87
CC1OC2(C)CC1(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C2	REAL250004941140	0	38	-1.0	-47.02	312.43	0.90	-46.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12COC(C=CC1)C2	REAL250004941141	0	36	-1.0	-47.67	297.23	0.36	-47.31
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)ON=C1	REAL250004941142	0	36	-1.0	-46.08	311.33	2.19	-43.89
C#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004941143	0	32	-1.0	-53.71	295.08	3.09	-50.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12COC(C1)CCC2	REAL250004941144	0	38	-1.0	-48.01	301.94	0.45	-47.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC(CO1)C2	REAL250004941145	0	35	-1.0	-52.67	290.52	0.00	-52.67
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC(C)(C1)OC2	REAL250004941146	0	38	-1.0	-48.18	311.72	0.54	-47.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004941147	0	34	-1.0	-48.04	295.64	2.24	-45.80
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C#N)CC1(C)C	REAL250004941148	0	34	-1.0	-45.41	296.08	1.71	-43.70
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004941150	0	39	-1.0	-49.78	328.53	3.69	-46.09
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=N1	REAL250004941151	0	36	-1.0	-46.20	311.17	-0.69	-46.89
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1CC=CCC1	REAL250004941152	0	37	-1.0	-48.20	301.90	2.69	-45.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C#N)CC2C=CC1C2	REAL250004941153	0	36	-1.0	-46.36	306.54	2.23	-44.13
COCCOCC=CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941154	0	38	-1.0	-53.12	332.61	-0.61	-53.73
CC1=CCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004941155	0	37	-1.0	-48.39	305.12	2.56	-45.83
CC[C@H](CC(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)C	REAL250004941156	0	41	-1.0	-47.98	313.93	2.38	-45.60
CC1=C(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)SC=C1	REAL250004941157	0	33	-1.0	-48.27	299.58	2.18	-46.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC12CC(C1)C2	REAL250004941158	0	34	-1.0	-49.10	283.97	2.21	-46.89
CCC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)N1C=NC=N1	REAL250004941159	0	35	-1.0	-43.07	302.11	2.33	-40.74
C#CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCOC1	REAL250004941160	0	36	-1.0	-48.20	305.89	0.87	-47.33
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1CCCO1	REAL250004941161	0	35	-1.0	-51.34	300.36	0.36	-50.98
CCC=CC=CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941162	0	34	-1.0	-49.86	300.04	2.32	-47.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004941163	0	33	-1.0	-50.12	294.97	1.68	-48.44
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004941164	0	36	-1.0	-47.29	302.13	2.76	-44.53
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941165	0	37	-1.0	-48.66	312.55	0.47	-48.19
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC=CC1	REAL250004941166	0	34	-1.0	-48.23	285.08	2.08	-46.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004941167	0	36	-1.0	-50.36	305.66	1.97	-48.39
COC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1=CC=CN=C1	REAL250004941168	0	36	-1.0	-52.55	317.44	0.86	-51.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004941169	0	36	-1.0	-48.86	316.24	0.08	-48.78
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004941170	0	36	-1.0	-50.02	300.34	1.27	-48.75
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCCF	REAL250004941171	0	35	-1.0	-48.29	301.28	1.97	-46.32
CCN1N=NC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1C	REAL250004941172	0	35	-1.0	-53.75	305.59	-0.53	-54.28
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(=O)CO1	REAL250004941173	0	30	-1.0	-48.72	269.09	-0.85	-49.57
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CN(C)C1=O	REAL250004941174	0	36	-1.0	-46.54	313.63	1.35	-45.19
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941175	0	31	-1.0	-49.40	280.15	-1.11	-50.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004941176	0	36	-1.0	-47.60	311.93	2.47	-45.13
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CN=NN1C	REAL250004941177	0	32	-1.0	-48.80	284.59	-1.19	-49.99
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004941178	0	31	-1.0	-52.19	275.77	1.58	-50.61
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NC=C(F)C=N1	REAL250004941179	0	28	-1.0	-50.99	265.72	-0.74	-51.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004941180	0	37	-1.0	-47.23	306.48	2.46	-44.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCOCC1(C)C	REAL250004941181	0	40	-1.0	-46.88	311.00	0.68	-46.20
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004941182	0	32	-1.0	-47.50	285.20	3.19	-44.31
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004941183	0	34	-1.0	-50.16	296.56	1.06	-49.10
CC1=NN(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)N=N1	REAL250004941184	0	31	-1.0	-49.84	282.51	-1.47	-51.31
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C2C=COC2=C1	REAL250004941185	0	33	-1.0	-53.80	295.01	2.24	-51.56
CC1=C(C)NC(=O)C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004941186	0	36	-1.0	-66.34	309.91	0.28	-66.06
CCN1N=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1C	REAL250004941187	0	36	-1.0	-59.53	312.82	0.90	-58.63
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC2CC2C1	REAL250004941188	0	37	-1.0	-48.31	303.97	2.90	-45.41
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941189	0	37	-1.0	-53.20	308.40	3.27	-49.93
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCCOC1	REAL250004941190	0	32	-1.0	-49.65	274.88	-0.29	-49.94
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004941191	0	32	-1.0	-48.45	289.66	0.39	-48.06
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004941192	0	36	-1.0	-46.41	315.11	-0.53	-46.94
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004941193	0	40	-1.0	-48.63	326.87	3.42	-45.21
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004941194	0	37	-1.0	-47.30	311.67	1.06	-46.24
CN(C1CC1)S(=O)(=O)[N-]C(=O)COC1=CN(C)N=C1	REAL250004941195	0	34	-1.0	-51.61	303.92	0.18	-51.43
C=CC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1	REAL250004941196	0	34	-1.0	-50.87	285.31	2.08	-48.79
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC(C1)OC2	REAL250004941197	0	35	-1.0	-48.15	290.09	-0.08	-48.23
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941198	0	42	-1.0	-50.32	329.13	3.09	-47.23
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)N(C)C3CC3)C[C@H]12	REAL250004941199	0	34	-1.0	-50.96	288.82	2.09	-48.87
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004941200	0	33	-1.0	-48.64	295.18	1.26	-47.38
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004941201	0	36	-1.0	-49.30	307.40	1.78	-47.52
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1COC(=O)O1	REAL250004941202	0	28	-1.0	-48.05	258.77	-0.05	-48.10
CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CCOC1	REAL250004941203	0	37	-1.0	-48.60	302.56	0.09	-48.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004941204	0	34	-1.0	-49.28	283.26	2.03	-47.25
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004941205	0	36	-1.0	-44.31	297.75	-1.86	-46.17
CC1=CC=NC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004941206	0	32	-1.0	-55.57	285.16	0.67	-54.90
CC1CCOC1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941207	0	37	-1.0	-53.21	300.67	0.94	-52.27
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=NN1C	REAL250004941208	0	33	-1.0	-59.37	291.01	0.03	-59.34
C=C1CC2(C1)CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C2	REAL250004941209	0	38	-1.0	-48.46	319.32	3.18	-45.28
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004941210	0	34	-1.0	-47.57	295.59	2.22	-45.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004941211	0	40	-1.0	-49.31	313.64	3.07	-46.24
CCCOCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941212	0	39	-1.0	-48.54	328.72	1.11	-47.43
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004941213	0	31	-1.0	-47.42	284.59	1.26	-46.16
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941214	0	44	-1.0	-47.32	335.43	3.00	-44.32
CO[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N(C)C3CC3)C[C@@H]12	REAL250004941215	0	35	-1.0	-54.57	302.43	0.45	-54.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)OC1	REAL250004941216	0	40	-1.0	-47.06	318.13	0.82	-46.24
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004941217	0	34	-1.0	-49.56	297.13	2.17	-47.39
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004941218	0	34	-1.0	-54.68	297.92	1.93	-52.75
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C)CCCO1	REAL250004941219	0	37	-1.0	-48.81	297.43	1.25	-47.56
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)=N1	REAL250004941220	0	36	-1.0	-54.53	315.86	-0.53	-55.06
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004941221	0	34	-1.0	-56.34	292.24	1.61	-54.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004941222	0	32	-1.0	-50.39	287.80	0.62	-49.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC2(CC2)C1	REAL250004941223	0	37	-1.0	-48.36	310.39	2.96	-45.40
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004941224	0	36	-1.0	-49.92	312.40	0.59	-49.33
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941225	0	41	-1.0	-48.31	325.90	2.74	-45.57
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC(F)(CC1)C2	REAL250004941226	0	37	-1.0	-48.12	305.39	2.35	-45.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC12CC(C)(C)C2	REAL250004941227	0	40	-1.0	-50.52	328.61	3.33	-47.19
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004941228	0	40	-1.0	-51.55	317.90	3.00	-48.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CC1(F)F	REAL250004941229	0	27	-1.0	-47.44	252.55	0.45	-46.99
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)N(C)C3CC3)CN12	REAL250004941230	0	36	-1.0	-53.58	308.60	1.98	-51.60
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC1(F)F	REAL250004941231	0	27	-1.0	-47.32	252.21	0.49	-46.83
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC12CC(C)(C1)OC2	REAL250004941232	0	38	-1.0	-49.85	312.81	0.70	-49.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C2C=CC=CN12	REAL250004941233	0	33	-1.0	-55.75	292.22	2.47	-53.28
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N(C)C3CC3)C[C@@H]12	REAL250004941234	0	34	-1.0	-51.48	289.97	2.11	-49.37
CC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1C#N	REAL250004941235	0	33	-1.0	-44.07	303.00	0.98	-43.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC(=O)O1	REAL250004941236	0	30	-1.0	-53.47	268.56	0.85	-52.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)C1CCC1	REAL250004941237	0	33	-1.0	-47.08	283.21	1.57	-45.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004941238	0	34	-1.0	-46.06	287.41	-0.35	-46.41
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004941239	0	40	-1.0	-53.04	324.57	2.10	-50.94
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004941240	0	38	-1.0	-52.54	312.95	1.86	-50.68
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004941241	0	37	-1.0	-48.04	312.41	2.75	-45.29
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004941242	0	32	-1.0	-45.66	289.25	0.47	-45.19
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C1)OC2	REAL250004941243	0	32	-1.0	-47.35	274.44	-0.69	-48.04
COC1=CN=NC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250004941244	0	32	-1.0	-52.00	288.47	-1.81	-53.81
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL250004941245	0	33	-1.0	-47.76	294.20	1.84	-45.92
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941246	0	37	-1.0	-45.25	307.57	-1.47	-46.72
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)C(C)(C)C1(C)C	REAL250004941247	0	39	-1.0	-49.48	316.56	2.57	-46.91
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941248	0	34	-1.0	-50.51	282.47	-0.58	-51.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1COC(C)(C)C1	REAL250004941249	0	40	-1.0	-48.33	325.96	1.07	-47.26
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004941250	0	38	-1.0	-47.94	306.66	1.63	-46.31
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004941251	0	35	-1.0	-44.65	308.00	-0.17	-44.82
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)O1	REAL250004941252	0	38	-1.0	-53.46	314.60	2.09	-51.37
CC1CCCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC1	REAL250004941253	0	42	-1.0	-48.47	321.73	3.14	-45.33
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C2CCC2=C1	REAL250004941254	0	34	-1.0	-54.60	295.50	3.27	-51.33
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(F)F	REAL250004941255	0	30	-1.0	-47.14	267.71	1.27	-45.87
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004941256	0	32	-1.0	-58.39	290.22	2.90	-55.49
CC1=NNC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1Cl	REAL250004941257	0	30	-1.0	-44.72	285.79	-0.72	-45.44
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C#N)CC(=O)C1	REAL250004941258	0	30	-1.0	-40.95	279.05	0.03	-40.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)OCC2	REAL250004941259	0	38	-1.0	-48.51	308.76	0.62	-47.89
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)(C)C#N	REAL250004941260	0	36	-1.0	-48.88	306.19	1.58	-47.30
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC(=O)C1	REAL250004941261	0	35	-1.0	-49.59	296.69	1.25	-48.34
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004941262	0	40	-1.0	-50.31	325.21	3.45	-46.86
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)C=CCCC1	REAL250004941263	0	37	-1.0	-48.93	300.47	2.41	-46.52
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COC2	REAL250004941264	0	35	-1.0	-52.94	301.30	1.19	-51.75
CC1CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCS1	REAL250004941265	0	37	-1.0	-46.08	312.67	2.47	-43.61
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC1	REAL250004941266	0	37	-1.0	-51.37	302.84	2.77	-48.60
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004941267	0	36	-1.0	-48.81	306.53	2.54	-46.27
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)(C)F	REAL250004941268	0	35	-1.0	-47.11	295.72	1.59	-45.52
COC1CC(CCC(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004941269	0	40	-1.0	-49.33	333.38	1.31	-48.02
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=NO1	REAL250004941270	0	35	-1.0	-53.34	305.32	1.26	-52.08
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)CC2(CCC2)C1	REAL250004941271	0	37	-1.0	-47.66	312.27	2.68	-44.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004941272	0	37	-1.0	-47.89	313.54	0.85	-47.04
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C2CCC2)C=NN1	REAL250004941272	1	37	-1.0	-47.89	313.54	0.85	-47.04
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004941273	0	32	-1.0	-47.48	288.13	-0.40	-47.88
CN(C1CC1)S(=O)(=O)[N-]C(=O)CN1C=NC=N1	REAL250004941274	0	29	-1.0	-52.51	265.16	1.37	-51.14
COCC(C)(O)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941275	0	37	-1.0	-44.93	307.25	-1.56	-46.49
CCC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=CS1	REAL250004941276	0	33	-1.0	-50.73	297.38	2.29	-48.44
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL250004941277	0	39	0.0	-56.06	315.17	1.96	-54.10
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941278	0	36	-1.0	-53.21	315.91	2.07	-51.14
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)C1CCOCC1	REAL250004941279	0	37	-1.0	-46.70	309.40	0.31	-46.39
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(F)C(C)(C)F	REAL250004941280	0	35	-1.0	-47.80	293.47	1.38	-46.42
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C#N)CC2CC2C1	REAL250004941281	0	35	-1.0	-44.86	303.30	2.20	-42.66
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(=O)NC1(C)C	REAL250004941282	0	37	-1.0	-45.39	308.78	-1.68	-47.07
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004941283	0	35	-1.0	-48.95	297.74	-1.55	-50.50
CC1CC(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)C(C)O1	REAL250004941284	0	40	-1.0	-46.20	321.07	0.91	-45.29
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004941285	0	27	-1.0	-46.58	267.62	0.41	-46.17
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)SC(F)=C1	REAL250004941286	0	30	-1.0	-45.02	282.31	1.63	-43.39
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL250004941287	0	36	-1.0	-51.35	298.74	2.26	-49.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004941288	0	36	-1.0	-55.35	313.12	2.10	-53.25
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250004941289	0	38	-1.0	-46.92	322.93	2.00	-44.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2C3CC1CC32	REAL250004941290	0	35	-1.0	-51.13	287.76	2.44	-48.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004941291	0	37	-1.0	-48.10	312.38	2.67	-45.43
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004941292	0	36	-1.0	-59.68	304.70	2.61	-57.07
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1CCC1	REAL250004941293	0	34	-1.0	-49.78	292.19	2.21	-47.57
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CN1C	REAL250004941294	0	34	-1.0	-59.23	296.18	1.88	-57.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)CSCC[NH+](C)C	REAL250004941295	0	39	0.0	-64.51	332.67	2.17	-62.34
CC[N@@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004941296	0	42	0.0	-50.78	328.81	2.48	-48.30
CC[N@H+]1CCCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250004941296	1	42	0.0	-50.78	328.81	2.48	-48.30
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004941297	0	37	-1.0	-50.59	318.10	3.85	-46.74
CC1=NC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250004941298	0	29	-1.0	-49.14	266.95	-2.76	-51.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL250004941299	0	36	-1.0	-47.91	310.13	3.52	-44.39
O=C(C1CC1)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941300	0	35	0.0	-10.75	289.97	4.97	-5.78
CC(C)CC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941301	0	40	0.0	-9.92	317.19	5.65	-4.27
O=C(C1CCC1)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941302	0	38	0.0	-10.35	302.96	5.55	-4.80
CCOCC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941303	0	38	0.0	-12.78	306.09	4.61	-8.17
CC(C)=CC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941304	0	38	0.0	-11.78	300.27	5.45	-6.33
CC1CC1C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941305	0	38	0.0	-10.68	312.09	5.65	-5.03
CCC(C)C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941306	0	40	0.0	-10.22	310.67	5.43	-4.79
CC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941307	0	31	0.0	-22.73	252.13	4.25	-18.48
CC(C)C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941308	0	37	0.0	-10.42	292.54	4.79	-5.63
CCCCC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941309	0	40	0.0	-10.08	321.96	5.84	-4.24
CCCC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941310	0	37	0.0	-10.13	300.47	5.06	-5.07
O=C(CC1CC1)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941311	0	38	0.0	-10.31	309.92	5.82	-4.49
COC(C)C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941312	0	38	0.0	-12.07	306.06	4.33	-7.74
COC(C)C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941313	0	38	0.0	-12.07	306.06	4.33	-7.74
C=CCCC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941314	0	38	0.0	-10.15	313.28	5.62	-4.53
CCC=CC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941315	0	38	0.0	-11.73	305.71	5.51	-6.22
CC=C(C)C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941316	0	38	0.0	-11.63	303.14	5.37	-6.26
C[C@@H]1C[C@H]1C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941317	0	38	0.0	-11.15	303.70	5.63	-5.52
C[C@H]1C[C@@H]1C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941318	0	38	0.0	-10.63	312.18	5.64	-4.99
CCC(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941319	0	34	0.0	-10.70	271.52	4.26	-6.44
O=C(N1CCCN(C2=CC=CC=C2)S1(=O)=O)C1(F)CC1	REAL250004941320	0	35	0.0	-18.79	297.22	5.80	-12.99
O=C(C1CC1F)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941321	0	35	0.0	-12.27	295.92	5.03	-7.24
C[C@@H]1C[C@H]1C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941322	0	38	0.0	-11.15	303.70	5.63	-5.52
CO[C@H](C)C(=O)N1CCCN(C2=CC=CC=C2)S1(=O)=O	REAL250004941323	0	38	0.0	-24.68	309.46	4.56	-20.12
CCCCCCOCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941324	0	42	0.0	-13.68	344.14	5.26	-8.42
O=C(C1=CC=C(Cl)O1)N1CC2(CC2)CS1(=O)=O	REAL250004941325	0	27	0.0	-14.39	256.39	3.81	-10.58
CN1C=C(C=CC(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941326	0	34	0.0	-18.66	296.89	3.05	-15.61
O=C(CCC1=CSC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941327	0	33	0.0	-11.90	294.95	4.46	-7.44
O=C(C1CCOCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941328	0	34	0.0	-24.05	276.71	1.66	-22.39
O=C(C1=CC=C(F)C(F)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941329	0	30	0.0	-14.52	264.49	3.90	-10.62
COC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1F	REAL250004941330	0	34	0.0	-14.41	287.44	3.17	-11.24
CC1=C(C)SC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941331	0	33	0.0	-13.91	283.59	4.68	-9.23
CC1=CC=C(C=CC(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941332	0	34	0.0	-17.06	297.73	4.23	-12.83
N#CC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941333	0	31	0.0	-14.52	272.66	4.18	-10.34
O=C(CC1=CC=CC(F)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941334	0	33	0.0	-13.37	289.97	4.80	-8.57
O=C(CC1CCCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941335	0	39	0.0	-11.05	303.42	4.99	-6.06
O=C(CC1=CC=CC=C1Cl)N1CC2(CC2)CS1(=O)=O	REAL250004941336	0	33	0.0	-13.88	297.47	5.16	-8.72
CC1=CC=C(OCC(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941337	0	37	0.0	-14.93	313.89	5.33	-9.60
O=C(C1=CC(F)=CC(F)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941338	0	30	0.0	-12.55	263.85	3.96	-8.59
COC1=CC=CC=C1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941339	0	37	0.0	-15.52	311.90	4.10	-11.42
O=C(CN1CCSC1=O)N1CC2(CC2)CS1(=O)=O	REAL250004941340	0	32	0.0	-20.49	287.45	2.04	-18.45
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C(C)S1	REAL250004941341	0	33	0.0	-13.79	289.79	4.48	-9.31
CC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941342	0	36	0.0	-13.18	304.98	5.40	-7.78
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1F	REAL250004941343	0	33	0.0	-13.47	278.49	4.48	-8.99
COC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=C1C	REAL250004941344	0	37	0.0	-14.88	301.33	3.81	-11.07
COC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941345	0	33	0.0	-15.81	278.17	0.46	-15.35
CC(=O)C1=CN(C)C(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941346	0	36	0.0	-25.98	299.31	3.78	-22.20
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CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)SC=C1	REAL250004941354	0	30	0.0	-13.19	259.65	3.99	-9.20
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004941355	0	30	0.0	-13.74	264.62	4.09	-9.65
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COC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941358	0	34	0.0	-15.39	280.41	3.13	-12.26
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CC(C)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941363	0	39	0.0	-14.35	311.18	5.74	-8.61
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COC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(F)=C1	REAL250004941366	0	34	0.0	-15.39	293.00	3.35	-12.04
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=CO1	REAL250004941367	0	30	0.0	-14.79	252.14	2.77	-12.02
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CN1C=C(Cl)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941371	0	31	0.0	-16.07	273.36	3.90	-12.17
CC(C)=CC1C(C(=O)N2CC3(CC3)CS2(=O)=O)C1(C)C	REAL250004941372	0	43	0.0	-11.91	341.60	6.22	-5.69
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COC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941375	0	37	0.0	-14.07	313.08	4.02	-10.05
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CC1=CC=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941378	0	33	0.0	-14.31	276.03	4.56	-9.75
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CC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)C=C1C	REAL250004941387	0	39	0.0	-13.60	321.98	5.93	-7.67
CC1=NN(C)C(C)=C1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941388	0	39	0.0	-17.07	324.43	3.46	-13.61
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=NN1C	REAL250004941389	0	33	0.0	-18.34	271.44	2.08	-16.26
CC1=CC(C)=NN1CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941390	0	39	0.0	-15.92	328.53	3.80	-12.12
CCCC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NN1	REAL250004941391	0	36	0.0	-15.30	298.95	3.01	-12.29
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CC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941392	0	32	0.0	-16.62	273.10	3.95	-12.67
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CCC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941394	0	36	0.0	-14.65	293.91	5.27	-9.38
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(C)=C1	REAL250004941395	0	36	0.0	-14.17	296.67	5.28	-8.89
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CC1=CC=CC=C1OCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941397	0	37	0.0	-15.08	312.58	5.39	-9.69
CC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941398	0	33	0.0	-14.90	273.21	4.44	-10.46
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1C	REAL250004941399	0	36	0.0	-15.28	290.16	4.98	-10.30
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CC(OC1=CC=CC=C1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941401	0	37	0.0	-14.60	303.73	5.28	-9.32
COC1=CC=CC(CC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941402	0	37	0.0	-14.76	313.10	4.04	-10.72
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CCC1=C(C)C=C(C(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004941405	0	36	0.0	-13.76	304.31	5.43	-8.33
CCC1=C(C)SC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941406	0	36	0.0	-13.73	303.47	5.37	-8.36
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CN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941408	0	30	0.0	-15.29	255.94	1.58	-13.71
CC(=O)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004941409	0	32	0.0	-13.91	286.49	3.86	-10.05
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CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C(C)O1	REAL250004941411	0	33	0.0	-15.13	274.05	3.58	-11.55
CC1=CC=CC=C1C=CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941412	0	37	0.0	-14.39	310.90	5.74	-8.65
CC1=CC=CC(OCC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941413	0	37	0.0	-15.14	313.90	5.33	-9.81
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CC1=CC=CC(C=CC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941416	0	37	0.0	-14.15	314.78	5.88	-8.27
CC1=CC=CC=C1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941417	0	36	0.0	-13.18	300.35	5.22	-7.96
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NC(=O)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941422	0	34	0.0	-17.13	285.51	0.60	-16.53
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CC(CC(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CC=C1	REAL250004941426	0	39	0.0	-11.88	318.42	5.96	-5.92
CN1C=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941427	0	31	0.0	-16.79	256.30	3.37	-13.42
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COC(=O)NCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941430	0	31	0.0	-14.89	273.06	-1.20	-16.09
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CN1CCC(C(=O)N2CC3(CC3)CS2(=O)=O)CC1=O	REAL250004941434	0	37	0.0	-24.90	302.46	2.10	-22.80
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CCCCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941455	0	38	0.0	-11.20	309.56	4.85	-6.35
CCOC(=O)NCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941456	0	37	0.0	-15.92	317.06	0.38	-15.54
CC(=O)NCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941457	0	33	0.0	-18.32	284.38	0.05	-18.27
O=C(CC1CCCO1)N1CC2(CC2)CS1(=O)=O	REAL250004941458	0	34	0.0	-14.30	279.71	2.77	-11.53
COCCSCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941459	0	34	0.0	-13.14	301.77	2.16	-10.98
O=C(CCCC1CCCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941460	0	45	0.0	-11.08	347.26	6.47	-4.61
CCOC1CC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941461	0	34	0.0	-14.86	286.82	3.76	-11.10
CC1=NC=NC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941462	0	31	0.0	-14.01	266.12	2.50	-11.51
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941463	0	30	0.0	-16.23	261.22	4.03	-12.20
C=CCSCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941464	0	31	0.0	-13.22	280.90	3.64	-9.58
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)OC=C1	REAL250004941465	0	30	0.0	-15.93	257.19	3.88	-12.05
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)N1C	REAL250004941466	0	34	0.0	-16.89	275.51	3.81	-13.08
CN1C=C([N+](=O)[O-])C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941467	0	33	0.0	-20.30	286.17	4.11	-16.19
CN1C(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=C1[N+](=O)[O-]	REAL250004941468	0	33	0.0	-13.04	281.81	4.83	-8.21
COCC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941469	0	34	0.0	-17.72	294.88	3.09	-14.63
O=C(C1=CC=C2OCCC2=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941470	0	35	0.0	-15.46	286.90	3.67	-11.79
O=C(C1=NNC(C2CC2)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941471	0	34	0.0	-16.44	291.70	3.13	-13.31
O=C(C1=CC(C2CC2)=NN1)N1CC2(CC2)CS1(=O)=O	REAL250004941471	1	34	0.0	-15.51	285.91	2.99	-12.52
CC(CC(=O)N1CC2(CC2)CS1(=O)=O)CC(C)(C)C	REAL250004941472	0	44	0.0	-10.90	332.03	5.38	-5.52
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C(C)N1C	REAL250004941473	0	37	0.0	-18.11	295.99	4.51	-13.60
O=C(CCC1=CC=CO1)N1CC2(CC2)CS1(=O)=O	REAL250004941474	0	33	0.0	-13.49	285.74	3.66	-9.83
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CSC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941476	0	34	0.0	-14.31	291.04	4.83	-9.48
O=C(COCC1=CC=CC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941477	0	37	0.0	-15.47	318.05	5.16	-10.31
O=C(COC1CCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941478	0	37	0.0	-13.78	303.16	4.14	-9.64
CCC(=O)NC(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941479	0	36	0.0	-20.83	300.27	0.72	-20.11
O=C(CCN1C=CC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941480	0	33	0.0	-15.56	285.99	2.73	-12.83
CN(CC(=O)N1CC2(CC2)CS1(=O)=O)S(C)(=O)=O	REAL250004941481	0	34	0.0	-22.19	301.31	-0.82	-23.01
CC(=O)N(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941482	0	33	0.0	-16.12	279.64	1.69	-14.43
CC(C)SCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941483	0	33	0.0	-13.05	286.37	3.70	-9.35
CCCCSCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941484	0	36	0.0	-12.86	311.09	4.66	-8.20
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O=C(CCN1C=CC=CC1=O)N1CC2(CC2)CS1(=O)=O	REAL250004941487	0	36	0.0	-21.95	308.77	3.80	-18.15
NC(=O)NCCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941488	0	38	0.0	-19.23	320.29	-1.15	-20.38
CC(C)(C)SCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941489	0	36	0.0	-13.00	302.96	4.18	-8.82
CC1=NOC(C)=C1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941490	0	35	0.0	-15.16	300.69	3.49	-11.67
CC(C)(C)C(=O)NCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941491	0	39	0.0	-15.80	320.97	1.44	-14.36
O=C(C1CC(=O)N(C2CC2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004941492	0	38	0.0	-14.97	306.27	3.34	-11.63
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O=C(C1=CC=CC2=CNN=C21)N1CC2(CC2)CS1(=O)=O	REAL250004941493	1	33	0.0	-25.41	284.78	2.76	-22.65
O=C(C1CC1(Cl)Cl)N1CC2(CC2)CS1(=O)=O	REAL250004941494	0	27	0.0	-11.79	263.83	3.60	-8.19
CCC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004941495	0	33	0.0	-13.54	286.11	4.89	-8.65
CCN1C(C)=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1C	REAL250004941496	0	40	0.0	-17.71	317.79	5.40	-12.31
O=C(C1=CC=CC([N+](=O)[O-])=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941497	0	32	0.0	-14.78	279.99	4.43	-10.35
CCCCCCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941498	0	44	0.0	-11.24	352.56	6.41	-4.83
COC1=CC=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941499	0	34	0.0	-17.65	286.41	3.46	-14.19
CCCCCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941500	0	41	0.0	-11.15	331.06	5.63	-5.52
COC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CC=C1	REAL250004941501	0	37	0.0	-13.70	307.47	4.93	-8.77
O=C(CCCC1=CC=CC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941502	0	39	0.0	-12.79	326.47	6.31	-6.48
CC(C)C1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NN1	REAL250004941503	0	36	0.0	-16.36	300.34	2.96	-13.40
CC(C)C1=NNC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941503	1	36	0.0	-15.28	296.28	2.77	-12.51
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CCCSCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941505	0	33	0.0	-12.98	289.59	3.88	-9.10
CC(=CC(=O)N1CC2(CC2)CS1(=O)=O)C1CC1	REAL250004941506	0	34	0.0	-12.96	281.02	4.43	-8.53
COC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=N1	REAL250004941507	0	33	0.0	-13.91	278.69	0.57	-13.34
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NC(=O)C1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CN1	REAL250004941509	0	32	0.0	-24.64	275.05	-1.50	-26.14
O=C(C1=CC=CC2=C1OCO2)N1CC2(CC2)CS1(=O)=O	REAL250004941510	0	33	0.0	-18.23	284.06	2.69	-15.54
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CC(=CC(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CC=C1	REAL250004941512	0	37	0.0	-13.65	313.25	5.99	-7.66
O=C(C=C1CCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941513	0	34	0.0	-13.08	278.93	4.31	-8.77
CC1=NN(C)C(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941514	0	33	0.0	-15.20	272.84	2.27	-12.93
CCOC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941515	0	37	0.0	-15.55	303.14	4.00	-11.55
CN1C=C(CCC(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941516	0	36	0.0	-15.73	307.79	3.31	-12.42
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CC(C)CCSCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941519	0	39	0.0	-12.69	328.66	5.18	-7.51
CCOC(CC)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941520	0	36	0.0	-13.07	288.65	3.50	-9.57
CC(C)COC(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941521	0	39	0.0	-13.09	313.59	4.33	-8.76
CCCC(C)=CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941522	0	36	0.0	-12.56	296.10	4.55	-8.01
CC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004941523	0	33	0.0	-13.17	295.68	4.63	-8.54
CCC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)SC=C1	REAL250004941524	0	33	0.0	-13.08	280.18	4.71	-8.37
CS(=O)(=O)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941525	0	29	0.0	-23.14	265.09	-1.24	-24.38
CC(OCC1CC1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941526	0	37	0.0	-26.27	307.21	4.07	-22.20
CC(CC(=O)N1CC2(CC2)CS1(=O)=O)C1CC1	REAL250004941527	0	36	0.0	-10.97	291.44	4.55	-6.42
CC1CCCCC1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941528	0	42	0.0	-10.81	320.40	5.49	-5.32
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CCC1=NC=C(C(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004941530	0	32	0.0	-13.47	281.33	2.92	-10.55
C=CCCOCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941531	0	34	0.0	-13.71	292.45	3.48	-10.23
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(=O)N1	REAL250004941532	0	33	0.0	-26.34	288.36	1.40	-24.94
COCCOCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941533	0	37	0.0	-14.30	312.72	1.04	-13.26
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CC(C)CCOCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941535	0	39	0.0	-13.63	318.71	4.21	-9.42
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CC1=NC=C(C(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004941540	0	29	0.0	-13.73	259.81	2.17	-11.56
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CC(CC(=O)N1CC2(CC2)CS1(=O)=O)C1CCCCC1	REAL250004941542	0	45	0.0	-10.69	338.27	6.12	-4.57
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NC(=O)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941544	0	33	0.0	-16.05	282.96	-1.20	-17.25
CN1C=C(CC(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941545	0	33	0.0	-16.27	286.40	2.53	-13.74
CCN1N=C(C)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941546	0	36	0.0	-15.05	295.10	3.11	-11.94
CC1=CC=CC(CC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941547	0	36	0.0	-13.34	305.00	5.41	-7.93
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CC1CCCC(CC(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941551	0	42	0.0	-10.92	324.30	5.61	-5.31
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CCCC(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941553	0	38	0.0	-10.93	301.52	4.51	-6.42
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CCSC(C(=O)N1CC2(CC2)CS1(=O)=O)C(C)C	REAL250004941555	0	39	0.0	-12.23	314.33	4.88	-7.35
CC(C)CC(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941556	0	41	0.0	-10.85	318.67	5.02	-5.83
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CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=CO1	REAL250004941565	0	29	0.0	-16.76	253.43	0.84	-15.92
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CC(C)(C)CCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941574	0	41	0.0	-11.11	321.79	4.98	-6.13
CCC(CC(=O)N1CC2(CC2)CS1(=O)=O)C(C)C	REAL250004941575	0	41	0.0	-10.85	310.96	4.69	-6.16
O=C(C1=CN=C(C2CC2)S1)N1CC2(CC2)CS1(=O)=O	REAL250004941576	0	33	0.0	-13.74	291.11	3.83	-9.91
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=C1F	REAL250004941577	0	33	0.0	-12.86	278.49	4.48	-8.38
O=C(COCC1CCCO1)N1CC2(CC2)CS1(=O)=O	REAL250004941578	0	38	0.0	-17.29	315.22	2.57	-14.72
O=C(C1=COC2=CC=CC=C12)N1CC2(CC2)CS1(=O)=O	REAL250004941579	0	33	0.0	-16.85	279.92	4.31	-12.54
O=C(C1COC2=CC=CC=C21)N1CC2(CC2)CS1(=O)=O	REAL250004941580	0	35	0.0	-15.30	297.00	3.67	-11.63
O=C(C=CC1CCOCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941581	0	38	0.0	-13.45	311.50	3.20	-10.25
CS(=O)(=O)CCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941582	0	35	0.0	-23.21	308.70	0.05	-23.16
CC1=NN(C)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941583	0	33	0.0	-15.51	274.18	2.20	-13.31
CSC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941584	0	31	0.0	-14.11	282.50	4.38	-9.73
CC(CC1=CC=CC=C1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941585	0	39	0.0	-20.95	319.10	5.70	-15.25
CCN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941586	0	33	0.0	-15.07	277.45	2.45	-12.62
COC1=NC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941587	0	32	0.0	-15.11	273.30	-1.56	-16.67
CCCCOCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941588	0	36	0.0	-13.76	301.14	3.69	-10.07
O=C(C1=CN2C=NN=C2C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941589	0	32	0.0	-18.10	283.36	5.17	-12.93
O=C(CC1CCOCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941590	0	37	0.0	-11.83	294.48	2.61	-9.22
O=C(CCC1=CSC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941591	0	32	0.0	-14.35	289.30	2.57	-11.78
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CC=C1F	REAL250004941592	0	36	0.0	-20.73	304.68	5.08	-15.65
CCNC(=O)CCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941593	0	39	0.0	-19.10	326.16	1.68	-17.42
COC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(C)=C1	REAL250004941594	0	37	0.0	-14.22	304.68	3.91	-10.31
O=C(C1CC2=CC=CC=C21)N1CC2(CC2)CS1(=O)=O	REAL250004941595	0	34	0.0	-14.33	289.24	5.21	-9.12
CC1CCCC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941596	0	39	0.0	-22.82	296.13	4.35	-18.47
CC1=NN(C)C=C1CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941597	0	39	0.0	-16.13	327.93	3.84	-12.29
O=C(COC1CCOCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941598	0	38	0.0	-15.06	311.23	2.37	-12.69
CCCCC(CC)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941599	0	44	0.0	-10.76	337.11	5.82	-4.94
O=C(C1CCSCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941600	0	34	0.0	-23.04	286.35	3.76	-19.28
CC(C)N1C=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941601	0	36	0.0	-18.81	300.68	3.70	-15.11
CC(CC1CCCCC1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941602	0	45	0.0	-10.88	339.91	6.19	-4.69
CC1CCC(CC(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004941603	0	42	0.0	-10.88	324.25	5.60	-5.28
CC(CC1CCCC1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941604	0	42	0.0	-10.83	324.02	5.61	-5.22
CCC(CC1CCCC1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941605	0	45	0.0	-10.78	336.06	6.17	-4.61
O=C(CCC1CCCCO1)N1CC2(CC2)CS1(=O)=O	REAL250004941606	0	40	0.0	-12.69	319.59	3.67	-9.02
CC(OC1CCCC1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941607	0	40	0.0	-13.37	317.29	4.93	-8.44
O=C(C1CC2CCC1O2)N1CC2(CC2)CS1(=O)=O	REAL250004941608	0	35	0.0	-11.75	272.93	2.13	-9.62
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CC(F)=C1	REAL250004941609	0	36	0.0	-12.22	304.48	5.30	-6.92
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=NN1C	REAL250004941610	0	32	0.0	-21.10	272.49	1.45	-19.65
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CS1	REAL250004941611	0	33	0.0	-23.83	290.91	4.18	-19.65
CC(C)(C)CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941612	0	38	0.0	-11.09	300.29	4.21	-6.88
O=C(C1=CC2=C(C=CO2)S1)N1CC2(CC2)CS1(=O)=O	REAL250004941613	0	30	0.0	-16.18	270.14	3.63	-12.55
CC1=CC=CC(C(C)C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941614	0	39	0.0	-12.12	319.49	5.90	-6.22
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CSC=C1	REAL250004941615	0	33	0.0	-23.15	289.93	4.02	-19.13
CCOC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=N1	REAL250004941616	0	36	0.0	-13.77	300.55	1.50	-12.27
CCCCSCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941617	0	39	0.0	-11.72	332.76	5.44	-6.28
O=C(C=CC1CCCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941618	0	40	0.0	-12.47	320.55	5.60	-6.87
CSCCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941619	0	36	0.0	-12.22	311.30	4.53	-7.69
O=C(CC1CCOC1)N1CC2(CC2)CS1(=O)=O	REAL250004941620	0	34	0.0	-12.60	277.74	1.79	-10.81
CC(=O)C1=CSC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941621	0	32	0.0	-18.01	285.27	3.77	-14.24
CC1CCC(C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004941622	0	39	0.0	-10.82	296.32	4.76	-6.06
O=C(C1=C2C=CC=CN2N=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941623	0	33	0.0	-22.00	278.44	3.59	-18.41
O=C(C1CCCCCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941624	0	42	0.0	-21.14	307.63	4.88	-16.26
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CO1	REAL250004941625	0	33	0.0	-13.89	283.41	3.44	-10.45
CC1=CC(F)=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941626	0	33	0.0	-15.49	278.84	4.56	-10.93
CC1CCC(CCC(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941627	0	40	0.0	-13.22	322.71	3.61	-9.61
CCC(C)(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941628	0	38	0.0	-10.48	290.98	4.10	-6.38
CCCCCCC(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941629	0	44	0.0	-21.84	348.93	5.92	-15.92
O=C(CCC1CCOCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941630	0	40	0.0	-12.38	316.89	3.32	-9.06
CC1=CC=C(C(C)C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941631	0	36	0.0	-27.37	304.96	4.73	-22.64
O=C(CCCC1CCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941632	0	42	0.0	-11.15	330.76	5.89	-5.26
CN1N=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1C1CC1	REAL250004941633	0	37	0.0	-18.74	310.94	4.32	-14.42
CCCCCC(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941634	0	44	0.0	-10.80	344.51	6.07	-4.73
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1CCCC1	REAL250004941635	0	39	0.0	-11.22	304.89	4.83	-6.39
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(F)=C1	REAL250004941636	0	33	0.0	-16.26	285.00	4.72	-11.54
CC1=CSC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941637	0	30	0.0	-13.44	266.58	3.59	-9.85
N#CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004941638	0	28	0.0	-13.49	264.35	3.89	-9.60
CC1=CC(C)=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941639	0	33	0.0	-16.42	279.15	4.70	-11.72
O=C(CCC1CCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941640	0	36	0.0	-11.21	293.30	4.59	-6.62
NC(=O)CN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004941641	0	33	0.0	-31.83	292.99	-2.05	-33.88
C=CCOCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941642	0	37	0.0	-12.91	313.49	3.12	-9.79
O=C(C1CC1C1CCCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941643	0	43	0.0	-10.85	325.16	6.09	-4.76
O=C(CCC(F)(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004941644	0	29	0.0	-11.48	263.19	2.89	-8.59
O=C(CC1CCCCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941645	0	42	0.0	-10.79	315.12	5.39	-5.40
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CN(C)N=C1	REAL250004941646	0	36	0.0	-14.03	303.47	3.02	-11.01
O=C(CCC1=COC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941647	0	33	0.0	-13.55	285.70	3.48	-10.07
O=C(CCC1CCCOC1)N1CC2(CC2)CS1(=O)=O	REAL250004941648	0	40	0.0	-12.23	316.81	3.32	-8.91
CC1=CC=CN=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941649	0	32	0.0	-16.19	267.57	4.04	-12.15
CC1(C)C(C(=O)N2CC3(CC3)CS2(=O)=O)C1(C)C	REAL250004941650	0	39	0.0	-11.81	303.32	4.67	-7.14
O=C(CCC1CCOC1)N1CC2(CC2)CS1(=O)=O	REAL250004941651	0	37	0.0	-12.85	298.98	2.53	-10.32
N#CC1=CSC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941652	0	28	0.0	-13.02	263.60	3.72	-9.30
CC(C)C1=NN(C)C(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941653	0	39	0.0	-14.88	313.59	3.54	-11.34
CC(C)C1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NN1C	REAL250004941654	0	39	0.0	-18.48	320.10	4.06	-14.42
COC1=CSC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941655	0	31	0.0	-13.51	273.24	2.64	-10.87
CC(C)CCCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941656	0	44	0.0	-11.14	348.62	6.14	-5.00
CC1=CC=C(CCC(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941657	0	36	0.0	-13.86	307.64	4.47	-9.39
COC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941658	0	33	0.0	-15.34	273.00	2.71	-12.63
O=C(COC1CCOC1)N1CC2(CC2)CS1(=O)=O	REAL250004941659	0	35	0.0	-14.44	293.56	1.55	-12.89
O=C(C1CC12CCCC2)N1CC2(CC2)CS1(=O)=O	REAL250004941660	0	37	0.0	-11.99	296.17	5.01	-6.98
O=C(C1CC(F)(F)C1)N1CC2(CC2)CS1(=O)=O	REAL250004941661	0	30	0.0	-10.95	260.40	3.25	-7.70
CN1C=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941662	0	31	0.0	-17.38	260.60	3.54	-13.84
O=C(CC1CCCCO1)N1CC2(CC2)CS1(=O)=O	REAL250004941663	0	37	0.0	-13.39	297.72	3.66	-9.73
COC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=C1F	REAL250004941664	0	34	0.0	-13.84	287.49	3.14	-10.70
CC1=CC(Cl)=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941665	0	33	0.0	-14.42	289.16	5.00	-9.42
COCC(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941666	0	36	0.0	-12.34	294.73	2.20	-10.14
CC(C)N1N=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941667	0	36	0.0	-14.57	292.71	3.24	-11.33
O=C(CC1=CC=CN=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941668	0	32	0.0	-14.43	278.40	2.94	-11.49
CC1(C)CCC(C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004941669	0	42	0.0	-21.73	319.88	4.97	-16.76
O=C(C1CCNC(=O)C1)N1CC2(CC2)CS1(=O)=O	REAL250004941670	0	34	0.0	-16.22	281.01	0.28	-15.94
CC1=NOC(CCC(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941671	0	34	0.0	-14.29	296.56	1.14	-13.15
COC(=O)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941672	0	33	0.0	-16.58	296.32	4.03	-12.55
CCC1(C)CC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941673	0	36	0.0	-11.85	287.73	4.28	-7.57
O=C(C1CC12CCC2)N1CC2(CC2)CS1(=O)=O	REAL250004941674	0	34	0.0	-12.29	281.44	4.41	-7.88
CC(C)C1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941675	0	38	0.0	-16.43	311.63	5.16	-11.27
CCC(CC)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941676	0	38	0.0	-10.89	294.15	4.28	-6.61
O=C(C1=CN=CC(F)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941677	0	29	0.0	-13.40	252.79	2.12	-11.28
CCC(=CC(=O)N1CC2(CC2)CS1(=O)=O)CC	REAL250004941678	0	36	0.0	-12.42	293.20	4.49	-7.93
CC1=CN=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941679	0	32	0.0	-14.55	267.80	2.70	-11.85
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=C1Cl	REAL250004941680	0	33	0.0	-12.86	287.22	4.87	-7.99
CC1CCC(CC(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941681	0	39	0.0	-11.04	307.35	4.98	-6.06
CC1CCC(=CC(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941682	0	37	0.0	-12.75	298.78	4.95	-7.80
O=C(C1CCSC1)N1CC2(CC2)CS1(=O)=O	REAL250004941683	0	31	0.0	-21.19	268.25	3.14	-18.05
O=C(CCC1=NN=CN1)N1CC2(CC2)CS1(=O)=O	REAL250004941684	0	32	0.0	-19.84	278.98	2.96	-16.88
O=C(CCC1=NNC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941684	1	32	0.0	-18.03	279.58	2.55	-15.48
O=C(CC1CCSCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941685	0	37	0.0	-11.44	303.28	4.68	-6.76
CCOC(CC(=O)N1CC2(CC2)CS1(=O)=O)C(C)C	REAL250004941686	0	42	0.0	-12.35	331.08	4.45	-7.90
O=C(CN1C=C(C2CC2)N=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941687	0	36	0.0	-19.77	309.52	2.90	-16.87
CC1=C(C)OC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941688	0	33	0.0	-16.40	280.87	4.63	-11.77
COC(=O)CC(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941689	0	35	0.0	-19.90	292.83	2.75	-17.15
C=CCC(CC=C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941690	0	37	0.0	-10.82	301.18	4.86	-5.96
O=C(C1=CC=C(C2CC2)S1)N1CC2(CC2)CS1(=O)=O	REAL250004941691	0	34	0.0	-13.85	294.41	5.62	-8.23
CCC1CCC(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941692	0	37	0.0	-13.85	295.89	4.02	-9.83
CC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1F	REAL250004941693	0	33	0.0	-16.95	283.96	4.68	-12.27
CCN1N=CC=C1C=CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941694	0	37	0.0	-15.13	317.73	3.71	-11.42
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=C1	REAL250004941695	0	32	0.0	-16.09	272.98	4.00	-12.09
CC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941696	0	33	0.0	-15.18	286.23	3.68	-11.50
CCCC(C(=O)N1CC2(CC2)CS1(=O)=O)C(C)C	REAL250004941697	0	41	0.0	-10.45	310.93	4.94	-5.51
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC(C)=C1F	REAL250004941698	0	36	0.0	-13.11	298.74	5.10	-8.01
CC(C)N1C=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941699	0	37	0.0	-16.45	296.08	4.79	-11.66
CC1=CC=C(Cl)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941700	0	33	0.0	-13.57	292.00	5.12	-8.45
COC1=NC=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941701	0	33	0.0	-17.72	284.08	0.86	-16.86
CCOC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941702	0	36	0.0	-15.67	300.03	1.40	-14.27
CC(C)[C@H]1CC[C@H](C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004941703	0	45	0.0	-21.82	341.80	5.80	-16.02
CN(CC(=O)N1CC2(CC2)CS1(=O)=O)C(=O)C1CC1	REAL250004941704	0	37	0.0	-19.41	312.18	3.31	-16.10
CC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1Cl	REAL250004941705	0	33	0.0	-15.28	291.02	5.04	-10.24
CC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CCCCC1	REAL250004941706	0	42	0.0	-10.44	311.30	5.25	-5.19
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CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1CCOCC1	REAL250004941708	0	40	0.0	-22.44	309.45	2.78	-19.66
O=C(CC1=CC=CO1)N1CC2(CC2)CS1(=O)=O	REAL250004941709	0	30	0.0	-14.73	264.31	2.86	-11.87
O=C(C1CSCCS1)N1CC2(CC2)CS1(=O)=O	REAL250004941710	0	32	0.0	-13.10	286.25	3.78	-9.32
CSC(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941711	0	33	0.0	-12.84	284.12	3.52	-9.32
CCCN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004941712	0	35	0.0	-20.09	298.98	2.52	-17.57
CC1=CC(F)=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941713	0	33	0.0	-12.26	281.27	4.67	-7.59
CCC(SC)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941714	0	33	0.0	-11.27	279.73	3.65	-7.62
CC1(OCC(=O)N2CC3(CC3)CS2(=O)=O)CCC1	REAL250004941715	0	37	0.0	-14.09	300.73	3.93	-10.16
O=C(C1CCCCO1)N1CC2(CC2)CS1(=O)=O	REAL250004941716	0	34	0.0	-13.90	271.17	3.20	-10.70
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)CCC1	REAL250004941717	0	34	0.0	-12.88	266.68	4.24	-8.64
NC(=O)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941718	0	31	0.0	-15.05	277.98	0.05	-15.00
CC(C)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941719	0	38	0.0	-17.08	306.16	3.80	-13.28
CC1(C)CCC(CC(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004941720	0	45	0.0	-10.80	337.38	5.88	-4.92
CCC(C)OCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941721	0	36	0.0	-13.86	299.18	3.64	-10.22
CC1=CC(Cl)=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941722	0	33	0.0	-12.17	291.59	5.11	-7.06
CC1(C)CCCCC1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941723	0	45	0.0	-10.73	330.12	5.65	-5.08
O=C(C1=C2CCCCN2N=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941724	0	37	0.0	-18.08	294.75	3.23	-14.85
CC1=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=C(C)S1	REAL250004941725	0	32	0.0	-16.18	280.84	3.53	-12.65
CCC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)SC=N1	REAL250004941726	0	32	0.0	-13.12	276.39	2.79	-10.33
O=C(CCCC1=CSC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941727	0	36	0.0	-12.43	316.47	5.26	-7.17
CC(=O)C1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941728	0	35	0.0	-22.85	294.57	4.31	-18.54
CC(=O)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941729	0	35	0.0	-18.85	292.24	4.23	-14.62
CC1=CC=NC=C1C=CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941730	0	36	0.0	-15.80	306.08	3.96	-11.84
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O=C(C1CCCCS1)N1CC2(CC2)CS1(=O)=O	REAL250004941732	0	34	0.0	-13.09	283.97	4.05	-9.04
CC1CCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941733	0	36	0.0	-10.79	280.52	4.35	-6.44
CCC(C)CCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941734	0	44	0.0	-11.07	345.36	6.01	-5.06
COCCCOCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941735	0	37	0.0	-15.52	313.31	1.98	-13.54
CCCCCC(CC)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941736	0	44	0.0	-11.05	343.31	5.98	-5.07
O=C(C1=CC=CC(Cl)=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941737	0	29	0.0	-16.40	268.36	3.77	-12.63
CC1CC(C(=O)N2CC3(CC3)CS2(=O)=O)CCC1=O	REAL250004941738	0	38	0.0	-27.64	308.91	3.81	-23.83
O=C(C1=NN(C(F)F)C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941739	0	30	0.0	-18.77	273.11	2.49	-16.28
CC(C)(C)OCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941740	0	36	0.0	-14.02	292.44	3.25	-10.77
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COCCCC(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941742	0	39	0.0	-22.10	318.11	2.65	-19.45
CN(CC(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CC=C1	REAL250004941743	0	38	0.0	-14.03	314.13	4.93	-9.10
CSC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=N1	REAL250004941744	0	33	0.0	-13.69	289.98	3.24	-10.45
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC(=O)N1	REAL250004941745	0	33	0.0	-20.12	288.83	1.42	-18.70
CCCC(CCC)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941746	0	44	0.0	-10.84	340.94	5.92	-4.92
O=C(CCCC(F)(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004941747	0	32	0.0	-12.83	284.69	3.67	-9.16
CCCC(=CC(=O)N1CC2(CC2)CS1(=O)=O)CCC	REAL250004941748	0	42	0.0	-12.16	336.20	6.04	-6.12
CC1CC(=O)CCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941749	0	38	0.0	-12.94	304.29	3.79	-9.15
O=C(C=C1CCSCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941750	0	35	0.0	-12.40	294.37	4.46	-7.94
CSC(C)CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941751	0	36	0.0	-12.75	306.04	4.28	-8.47
C#CCCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941752	0	34	0.0	-12.54	293.84	4.59	-7.95
CC1=NC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(C)=N1	REAL250004941753	0	34	0.0	-14.64	287.88	2.45	-12.19
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)OC=N1	REAL250004941754	0	29	0.0	-15.75	252.14	0.53	-15.22
CC1=NC(C)=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941755	0	32	0.0	-16.05	274.14	1.25	-14.80
CN1C=NN(CC(=O)N2CC3(CC3)CS2(=O)=O)C1=O	REAL250004941756	0	33	0.0	-24.27	292.17	3.14	-21.13
CC1=CC=CC(C)=C1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941757	0	39	0.0	-13.28	317.68	5.77	-7.51
CCC1=NN(C)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941758	0	36	0.0	-15.33	295.65	2.92	-12.41
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=NN1C(C)C	REAL250004941759	0	39	0.0	-17.94	313.68	3.64	-14.30
COCC(=O)N(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941760	0	37	0.0	-22.41	314.18	1.94	-20.47
O=C(CCC1=CC=CN=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941761	0	35	0.0	-13.88	299.80	3.75	-10.13
COC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1F	REAL250004941762	0	34	0.0	-19.29	292.87	3.35	-15.94
CC1(C)CCCC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941763	0	42	0.0	-22.05	320.36	4.95	-17.10
O=C(CCC1=CN=CC(F)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941764	0	35	0.0	-12.87	306.25	3.83	-9.04
O=C(C1=CC2=CN=CN2C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941765	0	33	0.0	-17.11	289.33	5.36	-11.75
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COC(=O)N[C@@H](C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941766	0	34	0.0	-15.31	290.15	-0.36	-15.67
CC(C(=O)N1CC2(CC2)CS1(=O)=O)=C1CCCC1	REAL250004941767	0	37	0.0	-12.32	297.64	4.94	-7.38
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C#CCOCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941770	0	32	0.0	-13.99	284.88	2.32	-11.67
C=C(C)C(CC(=O)N1CC2(CC2)CS1(=O)=O)OCC	REAL250004941771	0	40	0.0	-12.51	331.82	4.55	-7.96
CCC(CC)C(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941772	0	41	0.0	-22.08	308.81	4.43	-17.65
CC1=C(CCC(=O)N2CC3(CC3)CS2(=O)=O)C=NN1C	REAL250004941773	0	39	0.0	-15.81	325.24	3.72	-12.09
CC1CC(C(=O)N2CC3(CC3)CS2(=O)=O)CCO1	REAL250004941774	0	37	0.0	-23.33	289.17	2.25	-21.08
CC1CCC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941775	0	36	0.0	-11.35	286.30	4.20	-7.15
CC1=C(C=CC(=O)N2CC3(CC3)CS2(=O)=O)C=NN1C	REAL250004941776	0	37	0.0	-18.51	315.00	3.50	-15.01
CCC1=CC=C(C=CC(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941777	0	37	0.0	-16.84	319.22	5.02	-11.82
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CN(C)C1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=N1	REAL250004941779	0	37	0.0	-15.23	300.77	3.66	-11.57
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O=C(C1=CN=CN=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941782	0	28	0.0	-14.71	240.91	1.79	-12.92
CC(C)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004941783	0	36	0.0	-13.58	305.62	5.46	-8.12
CN(C)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=C1	REAL250004941784	0	37	0.0	-16.90	302.63	3.73	-13.17
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CCC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941788	0	39	0.0	-12.99	326.47	6.16	-6.83
CC#CCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941789	0	34	0.0	-13.59	294.17	4.76	-8.83
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)OC(C2CC2)=N1	REAL250004941790	0	36	0.0	-16.30	305.42	2.97	-13.33
CC(CCC(C)(C)C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941791	0	44	0.0	-21.80	336.63	5.20	-16.60
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O=C(CN1CCOCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941794	0	36	0.0	-12.91	290.01	-0.32	-13.23
CCC(C(=O)N1CC2(CC2)CS1(=O)=O)[NH+](CC)CC	REAL250004941795	0	44	1.0	-30.50	319.16	4.76	-25.74
CCC(C(=O)N1CC2(CC2)CS1(=O)=O)N(CC)CC	REAL250004941795	1	43	0.0	-11.32	317.93	3.17	-8.15
NC(=O)C1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CO1	REAL250004941796	0	31	0.0	-20.36	272.47	-1.27	-21.63
N#CC1CC2(C1)CC(C(=O)N1CC3(CC3)CS1(=O)=O)C2	REAL250004941797	0	38	0.0	-18.02	316.20	5.22	-12.80
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CC1=NSC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941799	0	29	0.0	-12.40	260.93	2.26	-10.14
CCC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NN1C	REAL250004941800	0	36	0.0	-18.80	302.04	3.56	-15.24
CN1CCOCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941801	0	36	0.0	-13.56	286.27	-0.59	-14.15
C#CCCCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941802	0	37	0.0	-12.95	315.34	5.37	-7.58
CC1CC(C)CC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941803	0	42	0.0	-11.24	325.67	5.43	-5.81
CC1(C)CCC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941804	0	39	0.0	-11.23	305.49	4.73	-6.50
CCCN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941805	0	36	0.0	-14.70	298.95	3.21	-11.49
COC(C)CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941806	0	36	0.0	-12.67	298.28	2.35	-10.32
C[C@H](C(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CC=C1	REAL250004941807	0	36	0.0	-23.44	296.53	4.93	-18.51
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CCC1CC(C(=O)N2CC3(CC3)CS2(=O)=O)CCO1	REAL250004941809	0	40	0.0	-23.39	308.91	2.97	-20.42
CC(C)CN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941810	0	39	0.0	-14.37	314.31	4.02	-10.35
CCC(C)C(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941811	0	38	0.0	-21.88	294.61	3.91	-17.97
CC(C)OCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941812	0	39	0.0	-12.74	320.86	3.29	-9.45
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COC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CCC1	REAL250004941815	0	37	0.0	-13.19	297.00	2.65	-10.54
CC1OCCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941816	0	37	0.0	-12.72	288.09	3.56	-9.16
CC(=O)C(C)(C)CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941817	0	40	0.0	-16.83	319.72	3.97	-12.86
O=C(CCC1=CC=CC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941818	0	35	0.0	-14.95	299.17	3.77	-11.18
O=C(C1=CC(Cl)=CS1)N1CC2(CC2)CS1(=O)=O	REAL250004941819	0	27	0.0	-11.50	259.62	3.82	-7.68
O=C(CCC1=CC=NC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941820	0	34	0.0	-15.17	294.15	3.57	-11.60
O=C(C1=CSC(Cl)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941821	0	27	0.0	-11.99	259.37	3.50	-8.49
O=C(CCCCC1=NNN=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941822	0	38	0.0	-15.13	321.76	2.15	-12.98
O=C(CCCCC1=CNN=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941822	1	38	0.0	-18.93	321.86	2.23	-16.70
COC1CCC(C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004941823	0	40	0.0	-12.77	307.93	3.16	-9.61
CCN1C=C(CC(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941824	0	36	0.0	-16.13	307.94	3.40	-12.73
CC(C)N1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941825	0	36	0.0	-17.20	295.97	2.98	-14.22
CCC1=CC=CC=C1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941826	0	39	0.0	-13.01	319.32	5.88	-7.13
CC(=O)[C@@H]1C[C@H](C(=O)N2CC3(CC3)CS2(=O)=O)C1(C)C	REAL250004941827	0	41	0.0	-15.21	320.69	4.72	-10.49
O=C(C=CC1=CC=CN1)N1CC2(CC2)CS1(=O)=O	REAL250004941828	0	32	0.0	-14.86	278.30	3.11	-11.75
CC(=O)N1CC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941829	0	34	0.0	-15.98	289.94	1.50	-14.48
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CO1	REAL250004941830	0	30	0.0	-15.02	256.08	2.74	-12.28
COCCN1N=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941831	0	37	0.0	-14.40	306.52	1.59	-12.81
O=C(CC1=NNC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941832	0	30	0.0	-17.62	262.64	1.17	-16.45
O=C(CC1=CC=NN1)N1CC2(CC2)CS1(=O)=O	REAL250004941832	1	30	0.0	-14.57	263.48	1.04	-13.53
CC[C@H]1CC[C@H](C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004941833	0	42	0.0	-21.82	324.96	5.32	-16.50
CC(C)C1(C)CC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941834	0	39	0.0	-11.73	302.07	4.79	-6.94
COCCN1C=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941835	0	37	0.0	-18.38	315.66	2.26	-16.12
COC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NN1C	REAL250004941836	0	34	0.0	-18.71	284.30	0.68	-18.03
CC1CC(C(=O)N2CC3(CC3)CS2(=O)=O)CO1	REAL250004941837	0	34	0.0	-11.72	277.40	1.86	-9.86
CCN1N=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941838	0	33	0.0	-14.50	272.84	2.54	-11.96
O=C(C1=CCCCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941839	0	37	0.0	-12.39	294.25	4.65	-7.74
O=C(CC1=COC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941840	0	30	0.0	-14.20	264.31	2.68	-11.52
O=C(CCN1C=CN=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941841	0	32	0.0	-18.11	279.78	1.49	-16.62
CN1CCC(C(=O)N2CC3(CC3)CS2(=O)=O)C1=O	REAL250004941842	0	34	0.0	-18.75	286.29	1.52	-17.23
CC1(C)CCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941843	0	39	0.0	-10.91	297.00	4.61	-6.30
CC(=O)CC(C)(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941844	0	40	0.0	-15.09	312.17	4.22	-10.87
O=C(C1=C2C=NC=CN2N=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941845	0	32	0.0	-18.17	273.38	1.77	-16.40
CCOC1CC(CC(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941846	0	40	0.0	-13.37	326.65	3.75	-9.62
CN1N=CC=C1CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941847	0	36	0.0	-14.84	305.23	3.07	-11.77
O=C(N1CC2(CC2)CS1(=O)=O)C1(F)CCCC1	REAL250004941848	0	33	0.0	-12.18	264.14	3.88	-8.30
CCC1=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=CO1	REAL250004941849	0	32	0.0	-16.46	277.30	1.46	-15.00
CCOC1=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=CO1	REAL250004941850	0	33	0.0	-17.99	288.62	0.40	-17.59
O=C(CC1C=CCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941851	0	37	0.0	-11.74	295.76	4.90	-6.84
CC(=O)CCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941852	0	34	0.0	-17.34	289.65	3.20	-14.14
CC1CCCC1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941853	0	39	0.0	-10.91	301.02	4.77	-6.14
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CC=C1	REAL250004941854	0	36	0.0	-11.84	296.61	5.22	-6.62
O=C(C1=CC=NC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941855	0	28	0.0	-14.91	246.60	3.16	-11.75
CCOC1=CN=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004941856	0	35	0.0	-13.36	300.37	0.91	-12.45
O=C(CC1CC1(Cl)Cl)N1CC2(CC2)CS1(=O)=O	REAL250004941857	0	30	0.0	-12.50	285.96	4.31	-8.19
CC1=CC(C)=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941858	0	35	0.0	-16.27	294.65	4.61	-11.66
O=C(C1CCC(F)C1)N1CC2(CC2)CS1(=O)=O	REAL250004941859	0	33	0.0	-13.10	265.45	3.86	-9.24
CC1=C(C#N)C=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941860	0	34	0.0	-14.15	293.60	4.85	-9.30
O=C(C1CCCC(F)(F)C1)N1CC2(CC2)CS1(=O)=O	REAL250004941861	0	36	0.0	-21.76	297.27	4.17	-17.59
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1C#N	REAL250004941862	0	34	0.0	-14.11	291.79	4.69	-9.42
CC1CC(C)C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941863	0	37	0.0	-12.68	286.79	3.93	-8.75
O=C(COC1=CSC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941864	0	31	0.0	-14.49	283.33	3.65	-10.84
O=C(C1CC[NH+](C2CC2)CC1)N1CC2(CC2)CS1(=O)=O	REAL250004941865	0	43	1.0	-56.18	329.93	5.11	-51.07
O=C([C@H]1C[C@@H]1C(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004941866	0	30	0.0	-14.31	268.57	3.42	-10.89
CCCCC(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941867	0	38	0.0	-21.90	305.93	4.36	-17.54
CN1N=NC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941868	0	29	0.0	-16.06	246.01	0.22	-15.84
CC1=C(Cl)C=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941869	0	33	0.0	-12.96	289.08	5.04	-7.92
O=C(C1CCCOCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941870	0	37	0.0	-11.81	285.88	2.33	-9.48
COC(C)(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941871	0	36	0.0	-12.94	286.12	2.99	-9.95
O=C(C1=NC=CS1)N1CC2(CC2)CS1(=O)=O	REAL250004941872	0	26	0.0	-15.87	243.08	2.08	-13.79
CC1=C(C)SC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941873	0	32	0.0	-17.18	278.37	2.64	-14.54
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C(C#N)O1	REAL250004941874	0	31	0.0	-13.10	273.01	3.25	-9.85
O=C(CC1CCC(F)(F)C1)N1CC2(CC2)CS1(=O)=O	REAL250004941875	0	36	0.0	-11.65	299.53	4.53	-7.12
CC(C)(C#N)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941876	0	33	0.0	-12.17	276.04	3.23	-8.94
COC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CN(C)N=C1	REAL250004941877	0	37	0.0	-16.11	311.66	2.62	-13.49
O=C(C1CCC(F)(F)C1)N1CC2(CC2)CS1(=O)=O	REAL250004941878	0	33	0.0	-11.89	276.80	3.82	-8.07
CCC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=CO1	REAL250004941879	0	33	0.0	-14.58	273.62	3.53	-11.05
CC(C)(CC(=O)N1CC2(CC2)CS1(=O)=O)C(F)(F)F	REAL250004941880	0	35	0.0	-10.36	291.71	3.87	-6.49
O=C(C1=COC(C2CCC2)=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941881	0	36	0.0	-16.31	303.86	2.78	-13.53
O=C(CC1CCCOC1)N1CC2(CC2)CS1(=O)=O	REAL250004941882	0	37	0.0	-12.64	294.35	2.63	-10.01
O=C(CCC1=CN=CC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941883	0	34	0.0	-15.13	293.97	1.91	-13.22
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=CN1C	REAL250004941884	0	34	0.0	-17.76	276.54	4.05	-13.71
CC1COCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941885	0	37	0.0	-11.14	283.90	2.31	-8.83
O=C(C1CC2CCCC(C2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004941886	0	43	0.0	-22.15	317.68	5.35	-16.80
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NS1	REAL250004941887	0	29	0.0	-15.50	263.07	2.99	-12.51
CCC1=CN=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941888	0	35	0.0	-14.30	289.30	3.46	-10.84
O=C(C1=CC=C(Cl)N=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941889	0	29	0.0	-15.53	262.91	2.38	-13.15
CN(C)C1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941890	0	38	0.0	-16.19	298.96	4.46	-11.73
O=C(C1=COC(C2CC2)=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941891	0	33	0.0	-16.86	287.32	2.28	-14.58
CC(=O)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004941892	0	32	0.0	-14.31	284.46	3.84	-10.47
CC1=CC(=O)N(CC(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004941893	0	36	0.0	-22.41	309.22	3.98	-18.43
O=C(CCOCC(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004941894	0	33	0.0	-16.06	292.10	2.10	-13.96
CC1C(=O)CCC1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941895	0	38	0.0	-12.95	305.40	3.92	-9.03
O=C(C1CC2=CC=C(F)C=C21)N1CC2(CC2)CS1(=O)=O	REAL250004941896	0	34	0.0	-13.11	287.42	5.50	-7.61
O=C(CCC(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004941897	0	29	0.0	-12.82	257.72	2.78	-10.04
O=C(CC1OCCCO1)N1CC2(CC2)CS1(=O)=O	REAL250004941898	0	35	0.0	-14.55	288.93	2.14	-12.41
O=C(CC1OCCO1)N1CC2(CC2)CS1(=O)=O	REAL250004941899	0	32	0.0	-14.62	270.68	1.23	-13.39
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CC=N1	REAL250004941900	0	32	0.0	-14.23	268.09	2.70	-11.53
CC(C)(C)N1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004941901	0	38	0.0	-19.61	316.09	2.85	-16.76
CN1N=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1C#N	REAL250004941902	0	31	0.0	-15.52	274.27	1.72	-13.80
CN1C=CC(C=CC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941903	0	35	0.0	-18.31	301.94	4.93	-13.38
CCC(C)C(OC)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941904	0	39	0.0	-11.90	307.17	3.60	-8.30
COC1=CN=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941905	0	32	0.0	-12.90	269.89	0.76	-12.14
O=C(C[C@H]1CCOC1)N1CC2(CC2)CS1(=O)=O	REAL250004941906	0	34	0.0	-12.62	278.08	1.86	-10.76
O=C(C1=C(Cl)OC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941907	0	27	0.0	-13.93	248.92	2.52	-11.41
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(Cl)=C1	REAL250004941908	0	33	0.0	-14.68	293.65	5.13	-9.55
COC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)N=C1	REAL250004941909	0	36	0.0	-16.45	306.61	2.39	-14.06
CCC(C)CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941910	0	38	0.0	-11.16	302.36	4.45	-6.71
NC(=O)CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=CO1	REAL250004941911	0	34	0.0	-22.05	289.91	-0.40	-22.45
O=C(C1=C2CCCC2=CO1)N1CC2(CC2)CS1(=O)=O	REAL250004941912	0	34	0.0	-16.81	284.74	5.14	-11.67
O=C(C1=C2CCOCC2=CO1)N1CC2(CC2)CS1(=O)=O	REAL250004941913	0	35	0.0	-17.05	291.35	3.27	-13.78
CCC1OCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941914	0	37	0.0	-11.62	300.02	2.61	-9.01
CN1C(=O)CCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941915	0	34	0.0	-15.26	278.57	1.79	-13.47
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=C(C(C)C)O1	REAL250004941916	0	38	0.0	-16.40	317.73	2.91	-13.49
CC(C)(C)CCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941917	0	44	0.0	-11.12	343.29	5.76	-5.36
CC(C)(C)OCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941918	0	42	0.0	-12.70	334.89	3.68	-9.02
CC1(C)CC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941919	0	36	0.0	-11.00	287.15	4.18	-6.82
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CS1	REAL250004941920	0	30	0.0	-14.20	264.20	3.69	-10.51
CC1=COC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1C	REAL250004941921	0	33	0.0	-15.94	277.39	4.52	-11.42
O=C([C@@H]1C[C@H]1C1=CC=CC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941922	0	37	0.0	-13.35	311.16	6.06	-7.29
O=C(COC(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004941923	0	27	0.0	-14.87	247.88	1.50	-13.37
O=C(C1=C(Cl)C=CS1)N1CC2(CC2)CS1(=O)=O	REAL250004941924	0	27	0.0	-13.19	256.50	3.82	-9.37
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C(C(C)C)O1	REAL250004941925	0	39	0.0	-14.70	316.43	4.98	-9.72
CN1N=CC=C1COCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941926	0	37	0.0	-18.32	318.88	2.85	-15.47
CCCC1=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=CO1	REAL250004941927	0	35	0.0	-16.13	298.80	2.23	-13.90
O=C(C1=COC(CC2CC2)=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941928	0	36	0.0	-16.03	308.91	3.00	-13.03
CN1N=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941929	0	29	0.0	-16.08	255.68	0.67	-15.41
O=C(C1=CN2C=[NH+]C=C2C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941930	0	34	1.0	-40.74	292.64	5.79	-34.95
O=C(C1=CN2C=NC=C2C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941930	1	33	0.0	-15.92	289.22	5.29	-10.63
COCC1=NN(C)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941931	0	37	0.0	-17.54	307.83	1.23	-16.31
CN1N=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1Cl	REAL250004941932	0	30	0.0	-15.49	276.64	2.69	-12.80
CC1(C=CC(=O)N2CC3(CC3)CS2(=O)=O)CCOCC1	REAL250004941933	0	41	0.0	-13.20	321.08	3.37	-9.83
O=C(C1=CN=C2CCCCN12)N1CC2(CC2)CS1(=O)=O	REAL250004941934	0	37	0.0	-19.29	294.09	3.89	-15.40
O=C(C1=CN(CC2CC2)N=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941935	0	36	0.0	-20.47	308.79	3.32	-17.15
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=CS1	REAL250004941936	0	30	0.0	-13.54	268.29	3.67	-9.87
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NN1C(C)C	REAL250004941937	0	39	0.0	-18.92	322.19	4.37	-14.55
CN1N=CC(CCC(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941938	0	35	0.0	-15.98	301.84	1.69	-14.29
CCC(CC(F)(F)F)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941939	0	35	0.0	-10.57	286.98	3.97	-6.60
O=C(CC1CCC2CC21)N1CC2(CC2)CS1(=O)=O	REAL250004941940	0	37	0.0	-11.13	296.97	5.13	-6.00
CC1=CC=C(F)C(CC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941941	0	36	0.0	-14.97	310.42	5.44	-9.53
CC1=CN=CC(CCC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941942	0	38	0.0	-13.87	321.27	4.39	-9.48
O=C(CCC1=CN=CN=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941943	0	34	0.0	-13.97	294.62	3.56	-10.41
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)OC(C(C)C)=N1	REAL250004941944	0	38	0.0	-15.60	316.43	2.62	-12.98
O=C(C1CC1(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004941945	0	27	0.0	-13.58	245.19	2.68	-10.90
O=C(CCCC(=O)N1CC2(CC2)CS1(=O)=O)C1CC1	REAL250004941946	0	38	0.0	-16.96	320.86	4.80	-12.16
O=C(CSC(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004941947	0	27	0.0	-13.66	259.78	2.59	-11.07
CC(=O)C1=CN(CC(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004941948	0	34	0.0	-17.96	303.57	1.22	-16.74
CC(C)C[C@@H]1C[C@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941949	0	39	0.0	-11.85	317.61	5.23	-6.62
O=C(CCC1CCC(=O)N1)N1CC2(CC2)CS1(=O)=O	REAL250004941950	0	37	0.0	-17.82	307.28	1.21	-16.61
CC1CCC(C(=O)N2CC3(CC3)CS2(=O)=O)CC1C	REAL250004941951	0	42	0.0	-21.86	317.13	4.91	-16.95
C=C[C@@H]1OCC[C@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941952	0	35	0.0	-11.91	283.95	2.52	-9.39
CC(C)CCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941953	0	38	0.0	-11.19	305.63	4.57	-6.62
CCCC1CCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941954	0	42	0.0	-10.62	321.59	5.89	-4.73
CN1N=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1Cl	REAL250004941955	0	30	0.0	-15.44	269.63	1.96	-13.48
CC(C)(CCC(=O)N1CC2(CC2)CS1(=O)=O)[N+](=O)[O-]	REAL250004941956	0	37	0.0	-14.32	306.60	3.78	-10.54
N#CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CS1	REAL250004941957	0	28	0.0	-12.80	262.90	3.41	-9.39
O=C(C1=NSC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941958	0	26	0.0	-15.52	241.09	2.17	-13.35
CCC1CCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941959	0	39	0.0	-10.96	300.31	4.85	-6.11
C#CCOC(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941960	0	32	0.0	-29.01	281.12	3.03	-25.98
O=C(C=CC1CCOC1)N1CC2(CC2)CS1(=O)=O	REAL250004941961	0	35	0.0	-13.78	293.11	2.39	-11.39
O=C(C1=NN2CCCC2=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941962	0	34	0.0	-21.05	284.51	3.18	-17.87
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C(C#N)N1	REAL250004941963	0	32	0.0	-15.64	277.03	2.65	-12.99
O=C(C1=C2CCCN2N=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941964	0	34	0.0	-19.97	279.61	2.38	-17.59
O=C(CSC1CC1)N1CC2(CC2)CS1(=O)=O	REAL250004941965	0	31	0.0	-13.16	278.70	3.93	-9.23
CN1C=CC(CCC(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941966	0	36	0.0	-17.10	307.81	3.24	-13.86
CC1=C(CC(=O)N2CC3(CC3)CS2(=O)=O)C=NN1C	REAL250004941967	0	36	0.0	-16.48	304.93	2.98	-13.50
CC1=CC(C#N)=CN=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941968	0	33	0.0	-15.98	299.13	3.03	-12.95
O=C([C@H]1C[C@@H]1C1CC1)N1CC2(CC2)CS1(=O)=O	REAL250004941969	0	34	0.0	-12.18	287.38	4.73	-7.45
COC1CCCC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004941970	0	40	0.0	-24.94	318.35	3.06	-21.88
CCN1N=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941971	0	32	0.0	-15.89	277.49	1.51	-14.38
CNC(=O)NCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941972	0	35	0.0	-19.11	299.23	-1.30	-20.41
CC(C)(C)N1C=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941973	0	38	0.0	-21.01	315.24	5.20	-15.81
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C(C)(F)F	REAL250004941974	0	32	0.0	-29.14	269.07	2.86	-26.28
CCN1N=NC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941975	0	32	0.0	-15.83	267.82	1.08	-14.75
CCN1N=C(C)C(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941976	0	35	0.0	-16.18	296.08	2.10	-14.08
O=C(CCN1C=NC=CC1=O)N1CC2(CC2)CS1(=O)=O	REAL250004941977	0	35	0.0	-20.48	303.76	3.52	-16.96
CC(=O)C1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CS1	REAL250004941978	0	32	0.0	-17.08	284.21	3.43	-13.65
O=C(C(F)=C1CCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004941979	0	34	0.0	-14.09	280.39	4.48	-9.61
O=C(C1CC2CCC1CC2)N1CC2(CC2)CS1(=O)=O	REAL250004941980	0	40	0.0	-10.38	295.92	5.22	-5.16
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=CN1C(C)C	REAL250004941981	0	40	0.0	-16.66	316.55	5.45	-11.21
N#CC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004941982	0	31	0.0	-17.48	271.50	3.36	-14.12
CC1=CSC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004941983	0	30	0.0	-13.22	264.38	3.98	-9.24
CCCC(OC)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941984	0	36	0.0	-12.97	289.67	3.38	-9.59
CN1C=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004941985	0	30	0.0	-19.49	260.67	2.34	-17.15
O=C(C1=NC=CC=C1Cl)N1CC2(CC2)CS1(=O)=O	REAL250004941986	0	29	0.0	-16.50	264.04	3.87	-12.63
O=C(C1=C(C2CC2)OC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941987	0	33	0.0	-16.99	283.68	2.38	-14.61
O=C(C1=C(F)C=CS1)N1CC2(CC2)CS1(=O)=O	REAL250004941988	0	27	0.0	-15.03	247.87	3.38	-11.65
COCC(C)C(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941989	0	39	0.0	-24.27	309.32	2.37	-21.90
CCC[C@@H]1C[C@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004941990	0	36	0.0	-12.10	298.01	4.72	-7.38
O=C(C1=CN=CS1)N1CC2(CC2)CS1(=O)=O	REAL250004941991	0	26	0.0	-13.19	237.90	1.45	-11.74
O=C(C1=C2OCCCN2N=C1)N1CC2(CC2)CS1(=O)=O	REAL250004941992	0	35	0.0	-20.62	287.45	1.02	-19.60
CC1=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=C(C)O1	REAL250004941993	0	32	0.0	-16.83	273.80	1.51	-15.32
O=C(CCCC1CC1)N1CC2(CC2)CS1(=O)=O	REAL250004941994	0	36	0.0	-11.37	298.19	4.87	-6.50
O=C(CCC1=NC=CC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004941995	0	34	0.0	-16.48	294.96	2.74	-13.74
O=C(C1=CC2=CN=CC=C2O1)N1CC2(CC2)CS1(=O)=O	REAL250004941996	0	32	0.0	-16.87	281.05	3.87	-13.00
O=C(CCC1=CN=CS1)N1CC2(CC2)CS1(=O)=O	REAL250004941997	0	32	0.0	-13.26	289.73	2.76	-10.50
CC(C)N1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004941998	0	35	0.0	-19.47	296.26	2.28	-17.19
CC(C)(CC(=O)N1CC2(CC2)CS1(=O)=O)C1CC1	REAL250004941999	0	39	0.0	-10.40	300.45	4.88	-5.52
O=C(CN1CCCCC1=O)N1CC2(CC2)CS1(=O)=O	REAL250004942000	0	37	0.0	-18.86	304.06	3.00	-15.86
CCC1=NC(C)=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004942001	0	35	0.0	-15.72	295.59	2.03	-13.69
O=C(C1=C(C2CC2)N=CO1)N1CC2(CC2)CS1(=O)=O	REAL250004942002	0	33	0.0	-16.20	283.78	2.19	-14.01
O=C(N1CC2(CC2)CS1(=O)=O)C1(F)CCCCC1	REAL250004942003	0	36	0.0	-18.42	285.62	3.91	-14.51
N#CC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942004	0	30	0.0	-19.11	272.52	3.65	-15.46
CC1=CC=C(CCC(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004942005	0	36	0.0	-12.33	317.10	5.43	-6.90
O=C(CC1CCCC(=O)N1)N1CC2(CC2)CS1(=O)=O	REAL250004942006	0	37	0.0	-17.23	301.33	1.40	-15.83
O=C(C1CCCSC1)N1CC2(CC2)CS1(=O)=O	REAL250004942007	0	34	0.0	-20.05	286.89	3.77	-16.28
O=C(C1=NN2CCOC2=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942008	0	32	0.0	-19.65	275.35	0.30	-19.35
C#CC1=CC=CC=C1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942009	0	35	0.0	-15.61	308.75	5.81	-9.80
CC(C)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=C1	REAL250004942010	0	38	0.0	-15.29	311.93	5.24	-10.05
CN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004942011	0	29	0.0	-20.88	255.88	0.90	-19.98
C[C@H](CC1=CC=CC=C1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942012	0	39	0.0	-21.03	322.22	5.77	-15.26
O=C(C1=CN(CCF)N=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942013	0	33	0.0	-13.98	284.04	2.59	-11.39
COC(=O)C1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)N1	REAL250004942014	0	34	0.0	-15.78	296.20	2.98	-12.80
CN1C=NC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942015	0	30	0.0	-18.92	251.09	2.99	-15.93
CCCC1=NC(C)=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004942016	0	38	0.0	-15.45	317.09	2.81	-12.64
CC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004942017	0	35	0.0	-14.73	300.02	3.55	-11.18
COC1=CC=CN=C1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942018	0	36	0.0	-18.18	306.93	2.24	-15.94
O=C(N1CC2(CC2)CS1(=O)=O)C1(F)CCOC1	REAL250004942019	0	31	0.0	-12.51	254.14	1.32	-11.19
O=C(N1CC2(CC2)CS1(=O)=O)C1(CCF)CC1	REAL250004942020	0	33	0.0	-11.15	273.42	3.99	-7.16
CCC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=CN1C	REAL250004942021	0	37	0.0	-17.51	297.90	4.77	-12.74
O=C(CN1C=C(Cl)C=N1)N1CC2(CC2)CS1(=O)=O	REAL250004942022	0	30	0.0	-15.64	280.85	2.62	-13.02
CC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CCCC1	REAL250004942023	0	39	0.0	-10.63	301.26	4.82	-5.81
O=C(COCC1=CC=NC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942024	0	36	0.0	-16.63	312.93	3.40	-13.23
N#CCCCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942025	0	36	0.0	-17.22	308.91	4.59	-12.63
O=C(CC1(C(F)(F)F)CC1)N1CC2(CC2)CS1(=O)=O	REAL250004942026	0	33	0.0	-12.68	288.41	4.09	-8.59
CCOC1CC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942027	0	37	0.0	-12.59	303.05	3.00	-9.59
O=C(COCC1=CC=CN=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942028	0	36	0.0	-16.93	312.90	3.39	-13.54
CN1C=C([C@@H]2C[C@H]2C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004942029	0	37	0.0	-16.39	315.93	3.84	-12.55
O=C([C@@H]1C[C@H]1C1=CC=CN=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942030	0	36	0.0	-14.51	306.30	4.24	-10.27
O=C(CC1CCC(=O)NC1)N1CC2(CC2)CS1(=O)=O	REAL250004942031	0	37	0.0	-15.65	300.37	1.00	-14.65
O=C(COCC1CCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004942032	0	40	0.0	-13.71	323.51	4.85	-8.86
O=C(CC1CC2CCC1O2)N1CC2(CC2)CS1(=O)=O	REAL250004942033	0	38	0.0	-12.76	301.38	2.92	-9.84
CC1(C)CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004942034	0	40	0.0	-12.03	314.11	5.08	-6.95
CC1CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004942035	0	37	0.0	-12.24	299.32	4.73	-7.51
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004942036	0	31	0.0	-19.90	268.28	2.41	-17.49
O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CC2(CC2)CS1(=O)=O	REAL250004942037	0	35	0.0	-12.93	275.20	2.32	-10.61
CC(CC1=CN(C)N=C1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942038	0	39	0.0	-23.52	325.52	3.53	-19.99
CC(C)CCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942039	0	41	0.0	-11.18	327.13	5.36	-5.82
O=C(C1C[C@H]2CC(=O)[C@@H]1C2)N1CC2(CC2)CS1(=O)=O	REAL250004942040	0	36	0.0	-16.26	281.19	5.30	-10.96
CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1CCC1	REAL250004942041	0	36	0.0	-11.28	287.91	4.31	-6.97
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NC=C1C#N	REAL250004942042	0	33	0.0	-13.97	291.76	4.26	-9.71
CCC(CC(F)F)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942043	0	35	0.0	-13.09	291.13	3.93	-9.16
CCC(C)(C)OCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942044	0	39	0.0	-13.91	309.26	3.91	-10.00
CC(C)(C)C1CC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942045	0	42	0.0	-11.06	320.41	5.30	-5.76
CC1=CN(C)N=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942046	0	33	0.0	-19.42	279.12	3.04	-16.38
CC(CC(=O)N1CC2(CC2)CS1(=O)=O)C1=CN(C)N=C1	REAL250004942047	0	39	0.0	-15.20	323.93	3.83	-11.37
O=C([C@H]1C[C@@H]1C1=CC=CC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942048	0	37	0.0	-13.35	311.54	6.04	-7.31
O=C(C1=CN=CC(Cl)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942049	0	29	0.0	-12.68	263.12	2.54	-10.14
O=C(C1=NN2CCCCC2=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942050	0	37	0.0	-19.05	302.47	3.97	-15.08
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)N(C)N=C1	REAL250004942051	0	33	0.0	-15.32	284.54	2.30	-13.02
COCC(C)(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942052	0	39	0.0	-11.54	308.36	2.83	-8.71
O=C(C1CCC(F)CC1)N1CC2(CC2)CS1(=O)=O	REAL250004942053	0	36	0.0	-11.51	290.37	4.30	-7.21
CCC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942054	0	35	0.0	-15.61	288.48	4.87	-10.74
CC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=C1C	REAL250004942055	0	35	0.0	-16.64	290.14	4.49	-12.15
O=C(CC1CC(F)(F)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942056	0	33	0.0	-12.34	284.71	3.98	-8.36
CC(OC1=CC=CC=N1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942057	0	36	0.0	-25.49	307.16	2.67	-22.82
COC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=NN1C	REAL250004942058	0	34	0.0	-17.69	288.30	0.85	-16.84
O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CC2(CC2)CS1(=O)=O	REAL250004942059	0	29	0.0	-14.27	262.68	2.86	-11.41
O=C(C1CC2C=CC1C2)N1CC2(CC2)CS1(=O)=O	REAL250004942060	0	35	0.0	-10.99	275.32	4.65	-6.34
COC(CC(C)C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942061	0	39	0.0	-12.31	305.06	4.14	-8.17
O=C(C1SCCCS1)N1CC2(CC2)CS1(=O)=O	REAL250004942062	0	32	0.0	-15.20	283.16	3.98	-11.22
O=C(C1CCC2CC2C1)N1CC2(CC2)CS1(=O)=O	REAL250004942063	0	37	0.0	-11.17	290.41	4.88	-6.29
CC1=C(F)C=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942064	0	33	0.0	-13.35	280.32	4.63	-8.72
O=C(C1=CC=C2NC=NC2=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942065	0	33	0.0	-23.34	276.66	3.46	-19.88
CN1CC(C(=O)N2CC3(CC3)CS2(=O)=O)CCC1=O	REAL250004942066	0	37	0.0	-25.16	302.43	2.07	-23.09
CC(CC(=O)N1CC2(CC2)CS1(=O)=O)N1C=CC=N1	REAL250004942067	0	36	0.0	-14.92	300.54	3.17	-11.75
O=C(C(F)=C1CCC1)N1CC2(CC2)CS1(=O)=O	REAL250004942068	0	31	0.0	-15.14	264.33	3.87	-11.27
CC1CCCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942069	0	39	0.0	-21.81	293.17	4.38	-17.43
C=CCCN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004942070	0	36	0.0	-19.56	311.76	3.09	-16.47
O=C(C1CCCC(F)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942071	0	36	0.0	-13.03	287.26	4.32	-8.71
COCC1=NOC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942072	0	33	0.0	-14.13	282.14	1.11	-13.02
CC1=C(C)CC(C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004942073	0	40	0.0	-21.11	316.02	5.19	-15.92
O=C(C1CC2(CCC2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942074	0	37	0.0	-10.98	295.76	4.93	-6.05
COC1=CC=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942075	0	33	0.0	-16.26	281.23	2.69	-13.57
CCN1C=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942076	0	33	0.0	-19.20	281.98	3.20	-16.00
O=C(C=CC1CCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004942077	0	37	0.0	-12.57	302.78	4.98	-7.59
O=C(C1CCC(=O)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942078	0	32	0.0	-13.37	263.01	2.89	-10.48
O=C(C1=CN2CCCCC2=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942079	0	38	0.0	-17.70	302.33	5.18	-12.52
COCC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004942080	0	37	0.0	-12.68	307.42	2.82	-9.86
CC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CC1(F)Cl	REAL250004942081	0	33	0.0	-10.99	294.36	4.30	-6.69
CC(C)CN1N=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942082	0	39	0.0	-13.97	307.77	3.74	-10.23
CC1=NC=CC(CCC(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942083	0	37	0.0	-15.56	315.98	3.52	-12.04
O=C(C1=NN2CCOCC2=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942084	0	35	0.0	-19.29	293.39	1.59	-17.70
CC(C)=CCCC(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942085	0	45	0.0	-11.08	353.42	6.51	-4.57
CN1C=CC(CC(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942086	0	33	0.0	-18.72	285.62	2.51	-16.21
C=CCN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004942087	0	33	0.0	-20.20	290.28	2.31	-17.89
O=C(C1=CN(C2CCC2)N=N1)N1CC2(CC2)CS1(=O)=O	REAL250004942088	0	36	0.0	-19.35	301.39	2.88	-16.47
CC(C)(C)C[C@@H]1C[C@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942089	0	42	0.0	-11.94	333.09	5.65	-6.29
CC1=NN(C(C)C)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942090	0	39	0.0	-15.37	314.33	3.62	-11.75
O=C(C1=CC=CC(C2CC2)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942091	0	37	0.0	-14.61	300.22	5.92	-8.69
COC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004942092	0	31	0.0	-14.69	272.30	3.26	-11.43
O=C(CCC1CCCCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004942093	0	45	0.0	-10.93	337.66	6.11	-4.82
CN(C)C1=CN=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004942094	0	36	0.0	-16.26	299.93	3.07	-13.19
N#CCCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942095	0	33	0.0	-16.09	287.41	3.81	-12.28
CC(=CC1=CC=NC=C1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942096	0	36	0.0	-13.75	306.41	3.91	-9.84
CC(=CC1=CC=CC=N1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942097	0	36	0.0	-15.79	307.27	4.93	-10.86
CC(=CC1=CC=CN=C1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942098	0	36	0.0	-13.88	304.65	3.89	-9.99
CC(=CC1=CC=CO1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942099	0	34	0.0	-14.78	292.82	4.06	-10.72
C[C@H]1CC[C@H](C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004942100	0	39	0.0	-11.29	304.82	4.83	-6.46
CC(C)C1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=CN1	REAL250004942101	0	37	0.0	-16.65	297.51	3.72	-12.93
O=C(C=CC1CCCCCC1)N1CC2(CC2)CS1(=O)=O	REAL250004942102	0	43	0.0	-12.48	332.32	6.01	-6.47
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O=C([C@@H]1C[C@@H]2C=C[C@H]1CC2)N1CC2(CC2)CS1(=O)=O	REAL250004942104	0	38	0.0	-10.71	289.22	5.19	-5.52
CC(CC(=O)N1CC2(CC2)CS1(=O)=O)N1C=CN=C1	REAL250004942105	0	36	0.0	-14.18	301.15	4.67	-9.51
CCN1C=CC(CC(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942106	0	36	0.0	-18.46	307.12	3.34	-15.12
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CSC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942108	0	33	0.0	-14.58	281.03	4.78	-9.80
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CSCC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004942110	0	37	0.0	-12.34	317.01	4.90	-7.44
NC(=O)C1=NN(CC(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004942111	0	33	0.0	-24.20	296.41	-0.47	-24.67
CC(C)(C)N1N=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942112	0	37	0.0	-19.18	312.14	2.29	-16.89
N#CC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CCCCC1	REAL250004942113	0	40	0.0	-16.31	316.27	4.70	-11.61
CC(=CC(=O)N1CC2(CC2)CS1(=O)=O)C(C)(C)C	REAL250004942114	0	39	0.0	-12.60	307.04	4.67	-7.93
CN1C=C(C=CC(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004942115	0	33	0.0	-23.94	294.09	1.76	-22.18
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CC(=CC(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CO1	REAL250004942119	0	34	0.0	-15.22	292.77	4.11	-11.11
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CC1=NN(C(C)CC(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004942121	0	39	0.0	-15.36	322.46	3.75	-11.61
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O=C(CCCC1=CC=CN=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942123	0	38	0.0	-14.57	321.32	4.55	-10.02
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COC(C(=O)N1CC2(CC2)CS1(=O)=O)C1CCOC1	REAL250004942125	0	38	0.0	-12.88	305.23	1.27	-11.61
O=C(CCC1CC1(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004942126	0	33	0.0	-13.64	288.72	4.22	-9.42
COCCCOCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942127	0	40	0.0	-13.61	334.26	1.65	-11.96
COCC1=CN=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942128	0	36	0.0	-15.72	301.47	1.75	-13.97
CC1=C(CC(=O)N2CC3(CC3)CS2(=O)=O)OC=C1	REAL250004942129	0	33	0.0	-14.88	284.86	3.50	-11.38
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CC1=NC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(N)=N1	REAL250004942131	0	33	0.0	-14.98	281.59	0.81	-14.17
O=C(C1=C2CCCCN2C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942132	0	38	0.0	-17.65	299.38	5.19	-12.46
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COC(C(=O)N1CC2(CC2)CS1(=O)=O)C1CCCC1	REAL250004942134	0	40	0.0	-10.03	303.91	5.46	-4.57
CC(CC1=CC=CO1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942135	0	36	0.0	-21.77	304.59	4.00	-17.77
CC1(C)CCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942136	0	36	0.0	-11.53	284.01	3.97	-7.56
O=C(C1CC2(C1)CCCCC2)N1CC2(CC2)CS1(=O)=O	REAL250004942137	0	43	0.0	-10.71	327.41	5.99	-4.72
CC[C@@H]1CCO[C@@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942138	0	37	0.0	-14.08	289.44	3.84	-10.24
CC(CC(=O)N1CC2(CC2)CS1(=O)=O)C1CCCO1	REAL250004942139	0	40	0.0	-12.69	313.56	3.37	-9.32
O=C(C1=NOC2=C1COCC2)N1CC2(CC2)CS1(=O)=O	REAL250004942140	0	34	0.0	-18.14	286.98	2.17	-15.97
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O=C(COCC(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004942142	0	30	0.0	-18.54	271.15	2.42	-16.12
CC(C)(C)O[C@@H]1C[C@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942143	0	40	0.0	-13.17	324.92	3.53	-9.64
O=C(C1=NC=CC=C1F)N1CC2(CC2)CS1(=O)=O	REAL250004942144	0	29	0.0	-18.33	256.05	3.44	-14.89
CC1=COC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942145	0	30	0.0	-15.33	253.32	2.66	-12.67
COCC(OC)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942146	0	34	0.0	-23.87	287.21	0.77	-23.10
O=C(C1=CN=C2COCCN12)N1CC2(CC2)CS1(=O)=O	REAL250004942147	0	35	0.0	-18.69	285.27	1.52	-17.17
N#CC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CCOCC1	REAL250004942148	0	38	0.0	-15.74	307.78	2.37	-13.37
CC(CC(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CO1	REAL250004942149	0	36	0.0	-12.97	302.39	4.20	-8.77
O=C(C1C2CCCCCCC21)N1CC2(CC2)CS1(=O)=O	REAL250004942150	0	43	0.0	-11.19	319.43	6.13	-5.06
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O=C(C1CCC(C2CC2)CC1)N1CC2(CC2)CS1(=O)=O	REAL250004942152	0	43	0.0	-23.14	325.98	5.82	-17.32
CCCC(OCC)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942153	0	39	0.0	-24.68	318.11	4.09	-20.59
COC1CC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942154	0	34	0.0	-12.51	280.47	2.09	-10.42
CCOC(C(=O)N1CC2(CC2)CS1(=O)=O)C1CC1	REAL250004942155	0	37	0.0	-12.69	302.47	4.55	-8.14
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CC(C)C1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942157	0	39	0.0	-14.37	311.97	5.68	-8.69
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CC(CC(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=NC=C1	REAL250004942159	0	38	0.0	-12.97	313.72	4.21	-8.76
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CCCN1N=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942163	0	36	0.0	-14.18	294.23	3.29	-10.89
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CC1=C[NH+]=CN1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942164	1	34	1.0	-35.21	287.88	4.75	-30.46
COC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1C	REAL250004942165	0	37	0.0	-15.31	303.15	3.96	-11.35
CCC1=CNC(=O)C(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942166	0	36	0.0	-26.16	309.76	2.23	-23.93
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CCCCC(C(=O)N1CC2(CC2)CS1(=O)=O)C(C)C	REAL250004942169	0	44	0.0	-10.41	332.42	5.72	-4.69
COC(C(=O)N1CC2(CC2)CS1(=O)=O)C1CCC1	REAL250004942170	0	37	0.0	-11.17	291.86	4.57	-6.60
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CN1C=C(Cl)C(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942174	0	30	0.0	-19.00	275.74	2.87	-16.13
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CC(=CC(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CS1	REAL250004942176	0	34	0.0	-13.19	301.78	5.06	-8.13
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CN1C=C(CCC(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004942178	0	35	0.0	-20.00	301.78	2.02	-17.98
CC1=CC=NN1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942179	0	33	0.0	-16.89	285.54	2.59	-14.30
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CCC(CC(=O)N1CC2(CC2)CS1(=O)=O)C(C)(C)C	REAL250004942183	0	44	0.0	-10.47	319.87	4.98	-5.49
CCC1=CC=C(F)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942184	0	36	0.0	-13.93	302.83	5.42	-8.51
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CCC1=NOC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942191	0	32	0.0	-12.56	270.00	2.80	-9.76
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CCC(NC(C)=O)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942194	0	36	0.0	-20.02	296.76	0.60	-19.42
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CN1C(=O)OCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942196	0	32	0.0	-15.88	267.89	1.18	-14.70
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CC1OC(C)C(C(=O)N2CC3(CC3)CS2(=O)=O)C1C	REAL250004942199	0	40	0.0	-11.79	304.44	2.86	-8.93
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CC1C(C(=O)N2CC3(CC3)CS2(=O)=O)C1C1CC1	REAL250004942204	0	37	0.0	-12.14	306.04	5.30	-6.84
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COC1=CN=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1C	REAL250004942206	0	36	0.0	-15.50	299.68	2.05	-13.45
COCCN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=N1	REAL250004942207	0	37	0.0	-14.34	311.13	1.50	-12.84
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CC1CC(C(=O)N2CC3(CC3)CS2(=O)=O)C(C)O1	REAL250004942209	0	37	0.0	-12.80	294.12	2.42	-10.38
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CCN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(C)=N1	REAL250004942211	0	36	0.0	-15.38	295.58	3.05	-12.33
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CC(C(=O)N1CC2(CC2)CS1(=O)=O)C(C)C(C)(C)C	REAL250004942213	0	44	0.0	-10.65	317.10	4.81	-5.84
CC1=NN(CC(C)C(=O)N2CC3(CC3)CS2(=O)=O)C=C1	REAL250004942214	0	39	0.0	-20.94	324.21	3.73	-17.21
CC1=CN=C(F)C(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942215	0	32	0.0	-16.93	279.85	2.78	-14.15
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CCOC1CC2(CC2C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942217	0	41	0.0	-13.13	336.68	4.37	-8.76
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CCCC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)S1	REAL250004942220	0	36	0.0	-13.33	307.60	5.67	-7.66
CCOCCCCCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942221	0	42	0.0	-12.81	343.59	4.11	-8.70
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CCC1=CC=C(CC(=O)N2CC3(CC3)CS2(=O)=O)N=C1	REAL250004942230	0	38	0.0	-15.89	319.96	4.53	-11.36
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CN1N=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942233	0	28	0.0	-19.59	250.40	0.23	-19.36
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CN1CCC(CC(=O)N2CC3(CC3)CS2(=O)=O)C1=O	REAL250004942236	0	37	0.0	-20.28	303.67	3.72	-16.56
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CN1C(=O)NCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942244	0	33	0.0	-16.66	277.06	-0.52	-17.18
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CC1CN(C)CC(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004942247	0	39	0.0	-14.74	309.60	1.26	-13.48
CCCC(CC)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942248	0	38	0.0	-11.20	300.32	4.42	-6.78
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CC(C)(CC(=O)N1CC2(CC2)CS1(=O)=O)CC(F)F	REAL250004942250	0	38	0.0	-11.87	301.32	4.34	-7.53
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CCN1C=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1C	REAL250004942252	0	37	0.0	-17.20	297.27	4.92	-12.28
COC(=O)[C@@H]1CC[C@@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942253	0	36	0.0	-16.25	300.79	3.56	-12.69
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CC(C)(C)C1=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=CO1	REAL250004942255	0	38	0.0	-15.99	317.58	2.60	-13.39
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CC(C)(C)C12CC(C(=O)N3CC4(CC4)CS3(=O)=O)(C1)C2	REAL250004942258	0	43	0.0	-11.39	334.68	6.29	-5.10
CC1COC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942259	0	34	0.0	-13.47	273.06	3.12	-10.35
CC(C)CN1C=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942260	0	39	0.0	-17.62	312.25	4.77	-12.85
CC1(C)COC(CC(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942261	0	40	0.0	-13.91	320.34	3.88	-10.03
CN1C(=O)CCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942262	0	37	0.0	-15.83	295.04	2.24	-13.59
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CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1CCCO1	REAL250004942270	0	37	0.0	-13.88	294.05	2.64	-11.24
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CC(C)N1C=CC(CC(=O)N2CC3(CC3)CS2(=O)=O)=N1	REAL250004942297	0	39	0.0	-18.12	325.84	3.90	-14.22
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CC(C)N1CCCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942304	1	41	0.0	-11.85	305.67	2.42	-9.43
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CC(C)(CC(=O)N1CC2(CC2)CS1(=O)=O)C(F)F	REAL250004942311	0	35	0.0	-11.67	286.74	3.79	-7.88
CN1C(=O)CC[C@@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942312	0	34	0.0	-15.25	278.57	1.79	-13.46
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CC1=CN=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(C)=C1	REAL250004942315	0	35	0.0	-17.96	299.75	3.28	-14.68
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CC1=CN=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1C	REAL250004942317	0	35	0.0	-16.23	290.97	4.57	-11.66
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CN1N=C(C2CC2)C=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942319	0	37	0.0	-15.47	302.73	3.79	-11.68
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CN1C=C(CC(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004942322	0	32	0.0	-21.66	279.60	1.27	-20.39
CC1=NOC(CCC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942323	0	35	0.0	-14.54	301.90	3.69	-10.85
CC1(C)C(CC(=O)N2CC3(CC3)CS2(=O)=O)C1(C)C	REAL250004942324	0	42	0.0	-11.52	326.56	5.37	-6.15
CC1(C)CC2(CC(C(=O)N3CC4(CC4)CS3(=O)=O)C2)C1	REAL250004942325	0	43	0.0	-10.77	328.46	5.88	-4.89
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CC1(OCC(=O)N2CC3(CC3)CS2(=O)=O)CCCC1	REAL250004942335	0	40	0.0	-13.98	317.18	4.58	-9.40
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CC1(C)CC(C(=O)N2CC3(CC3)CS2(=O)=O)CCO1	REAL250004942340	0	40	0.0	-11.88	309.37	2.99	-8.89
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COC(=O)[C@@H]1C[C@]1(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942492	0	36	0.0	-16.24	297.54	4.47	-11.77
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CC(C)C1CC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942528	0	39	0.0	-11.15	308.04	5.02	-6.13
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NNC1=O	REAL250004942529	0	32	0.0	-14.44	276.74	0.82	-13.62
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CC1CCC(CC(=O)N2CC3(CC3)CS2(=O)=O)CC1C	REAL250004942531	0	45	0.0	-10.78	341.44	6.10	-4.68
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O=C(C=CC1=CC=CC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942533	0	34	0.0	-14.32	293.36	5.20	-9.12
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CC1=NC(C#N)=CC=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942535	0	33	0.0	-13.58	291.79	3.05	-10.53
CC(C)(C)C1=NC=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004942536	0	38	0.0	-15.14	317.99	2.55	-12.59
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CC1(F)CC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942538	0	33	0.0	-11.82	273.37	3.74	-8.08
CN1C=NC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C1=O	REAL250004942539	0	32	0.0	-26.56	282.24	2.39	-24.17
C=CCCC(CC(C)C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942540	0	45	0.0	-10.07	339.72	6.16	-3.91
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C#CC1=CC=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942544	0	32	0.0	-17.51	279.07	4.97	-12.54
C[C@@H](C(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=C(F)C=C1	REAL250004942545	0	36	0.0	-24.41	305.15	5.08	-19.33
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CC1=CC=CC([C@@H](C)C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942548	0	39	0.0	-12.18	318.39	5.91	-6.27
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CCC(C(=O)N1CC2(CC2)CS1(=O)=O)N1C=NC=N1	REAL250004942556	0	35	0.0	-24.11	291.61	4.14	-19.97
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CCN1C(=O)CCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942562	0	37	0.0	-15.29	302.90	2.70	-12.59
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COC(C(=O)N1CC2(CC2)CS1(=O)=O)C1=CC=CN=C1	REAL250004942565	0	36	0.0	-14.67	302.59	3.12	-11.55
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CC(C(=O)N1CC2(CC2)CS1(=O)=O)C1CCOC1	REAL250004942598	0	37	0.0	-11.86	296.48	2.32	-9.54
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CC1CCOC1CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942602	0	37	0.0	-13.92	294.03	3.17	-10.75
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NN1C	REAL250004942603	0	33	0.0	-19.43	280.00	2.81	-16.62
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CC(C)C(C)C(C)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942609	0	44	0.0	-10.72	328.66	5.23	-5.49
COC1CC2(C1)CC(C(=O)N1CC3(CC3)CS1(=O)=O)C2	REAL250004942610	0	41	0.0	-12.00	330.11	3.91	-8.09
CO[C@@H]1C[C@@]2(C(=O)N3CC4(CC4)CS3(=O)=O)C[C@@H]12	REAL250004942611	0	35	0.0	-13.86	291.97	2.72	-11.14
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CC1(CC(=O)N2CC3(CC3)CS2(=O)=O)CCCO1	REAL250004942613	0	37	0.0	-12.36	290.68	3.50	-8.86
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CC1=NN(C)C(CC(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942618	0	36	0.0	-16.16	305.76	2.84	-13.32
CCC(C)CC(C)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942619	0	41	0.0	-10.75	315.33	4.95	-5.80
CC(CC(=O)N1CC2(CC2)CS1(=O)=O)CC(F)(F)F	REAL250004942620	0	35	0.0	-12.37	296.26	4.09	-8.28
CC1(C)CC2(CC2C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942621	0	40	0.0	-12.05	321.96	5.50	-6.55
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CC1=NN=C2CC(C(=O)N3CC4(CC4)CS3(=O)=O)CN12	REAL250004942624	0	36	0.0	-17.74	295.88	4.31	-13.43
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CC12CC(CC(=O)N3CC4(CC4)CS3(=O)=O)(C1)CO2	REAL250004942626	0	38	0.0	-13.52	306.21	2.93	-10.59
O=C(C1=CN=C2C=CC=CN12)N1CC2(CC2)CS1(=O)=O	REAL250004942627	0	33	0.0	-22.09	276.33	4.15	-17.94
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C[C@@H]1C[C@@]2(C(=O)N3CC4(CC4)CS3(=O)=O)C[C@@H]12	REAL250004942629	0	34	0.0	-11.98	279.45	4.38	-7.60
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CC1=NC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=C1C#N	REAL250004942632	0	33	0.0	-14.18	286.25	2.82	-11.36
O=C([C@@H]1CCC(=O)O1)N1CC2(CC2)CS1(=O)=O	REAL250004942633	0	30	0.0	-17.38	254.95	3.19	-14.19
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CCC1(C)CCC(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004942636	0	40	0.0	-13.95	310.36	4.47	-9.48
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CC1(C)CCCC(C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004942644	0	45	0.0	-10.69	322.04	5.39	-5.30
CC(C)[C@H]1CC[C@@H](C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004942645	0	45	0.0	-10.75	331.39	5.90	-4.85
COC1=CN=NC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942646	0	32	0.0	-17.99	276.41	1.08	-16.91
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942647	0	33	0.0	-14.15	287.21	4.05	-10.10
CC1CC(=O)NCC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942648	0	37	0.0	-14.15	298.13	0.73	-13.42
CC1(C)C(C)(C)C1(F)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942649	0	39	0.0	-12.88	306.61	4.69	-8.19
C[C@@H]1OCC[C@@H]1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942650	0	34	0.0	-12.81	273.29	1.61	-11.20
CC1(C)CC(CC(=O)N2CC3(CC3)CS2(=O)=O)CO1	REAL250004942651	0	40	0.0	-12.59	319.28	3.28	-9.31
O=C(C1CCCCC(=O)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942652	0	38	0.0	-15.71	299.17	3.75	-11.96
COC1(C#N)CC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942653	0	35	0.0	-12.53	298.02	2.16	-10.37
O=C(C1CCC2(CCC2)O1)N1CC2(CC2)CS1(=O)=O	REAL250004942654	0	38	0.0	-14.41	300.86	4.46	-9.95
CC1CCCC(C(=O)N2CC3(CC3)CS2(=O)=O)CC1	REAL250004942655	0	42	0.0	-21.72	317.97	5.04	-16.68
O=C(C1=CC=C2CCC2=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942656	0	34	0.0	-16.57	278.57	5.18	-11.39
O=C([C@@H]1C[C@@H]1C(F)F)N1CC2(CC2)CS1(=O)=O	REAL250004942657	0	30	0.0	-15.56	257.20	3.41	-12.15
O=C(C1=NC2=NC=CN2C=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942658	0	32	0.0	-25.81	278.16	6.27	-19.54
CC1=NNC(C(=O)N2CC3(CC3)CS2(=O)=O)=C1Cl	REAL250004942659	0	30	0.0	-14.49	270.91	2.01	-12.48
CC1=C(Cl)C(C(=O)N2CC3(CC3)CS2(=O)=O)=NN1	REAL250004942659	1	30	0.0	-17.25	274.47	2.06	-15.19
CC(C)(C#N)CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942660	0	36	0.0	-14.34	299.58	3.83	-10.51
O=C(CC1CCC(=O)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942661	0	35	0.0	-14.93	289.65	3.51	-11.42
O=C(C1CC(C2CCC2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942662	0	40	0.0	-10.85	316.92	5.81	-5.04
O=C(C1CCCC2(CCC2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942663	0	43	0.0	-22.02	329.77	5.74	-16.28
O=C(C1=CC=CC2=C1COC2)N1CC2(CC2)CS1(=O)=O	REAL250004942664	0	35	0.0	-15.50	293.73	3.29	-12.21
CC1CC(C(=O)N2CC3(CC3)CS2(=O)=O)CCS1	REAL250004942665	0	37	0.0	-11.12	303.86	4.67	-6.45
CC(C)(F)CCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942666	0	35	0.0	-12.54	289.10	3.84	-8.70
COC1CC(CCC(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942667	0	40	0.0	-12.87	326.76	3.54	-9.33
CCC1=C(C)C(C(=O)N2CC3(CC3)CS2(=O)=O)=NO1	REAL250004942668	0	35	0.0	-17.64	294.46	4.05	-13.59
O=C(CN1C=NC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004942669	0	29	0.0	-18.26	258.56	3.57	-14.69
COCC(C)(O)CC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942670	0	37	0.0	-12.69	300.66	0.65	-12.04
CCC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)C=CS1	REAL250004942671	0	33	0.0	-13.25	287.68	4.42	-8.83
C[NH+](C)[C@H]1C[C@H](C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942672	0	39	1.0	-38.78	305.57	4.24	-34.54
CCCCN1C=C(C(=O)N2CC3(CC3)CS2(=O)=O)N=N1	REAL250004942673	0	38	0.0	-20.14	320.44	3.31	-16.83
CCCC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NN1C	REAL250004942674	0	39	0.0	-18.41	323.54	4.34	-14.07
CCCC1=NN(C)C(C(=O)N2CC3(CC3)CS2(=O)=O)=C1	REAL250004942675	0	39	0.0	-14.80	316.27	3.78	-11.02
CC(C)CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=NO1	REAL250004942676	0	38	0.0	-16.89	317.17	4.76	-12.13
CC1=C(C2CC2)ON=C1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942677	0	36	0.0	-17.50	305.05	4.85	-12.65
O=C(C(F)C1CCOCC1)N1CC2(CC2)CS1(=O)=O	REAL250004942678	0	37	0.0	-12.71	297.96	2.61	-10.10
CC1(C)NC(=O)CC1C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942679	0	37	0.0	-13.60	295.32	0.72	-12.88
O=C([C@@H]1NC(=O)[C@H]2CC[C@H]21)N1CC2(CC2)CS1(=O)=O	REAL250004942680	0	35	0.0	-15.22	286.15	0.90	-14.32
CC1CC(CC(=O)N2CC3(CC3)CS2(=O)=O)C(C)O1	REAL250004942681	0	40	0.0	-11.60	314.40	3.15	-8.45
O=C(C1=COC(Cl)=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942682	0	27	0.0	-13.39	251.23	2.55	-10.84
CC1=C(C(=O)N2CC3(CC3)CS2(=O)=O)SC(F)=C1	REAL250004942683	0	30	0.0	-11.96	266.08	4.13	-7.83
CC1(C)[C@H](C(=O)N2CC3(CC3)CS2(=O)=O)[C@@H]1C(F)F	REAL250004942684	0	36	0.0	-13.13	291.39	4.28	-8.85
O=C(C1=CC(C2CC2)=CC=N1)N1CC2(CC2)CS1(=O)=O	REAL250004942685	0	36	0.0	-15.39	301.00	5.47	-9.92
COC1=NC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(C)=N1	REAL250004942686	0	35	0.0	-14.88	298.59	-0.80	-15.68
CC(CC1=CC=NC=C1)C(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942687	0	38	0.0	-22.39	317.27	4.04	-18.35
O=C(C1C2C3CC1CC32)N1CC2(CC2)CS1(=O)=O	REAL250004942688	0	35	0.0	-11.83	278.12	4.72	-7.11
O=C(C1CC(N2C=CN=C2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942689	0	37	0.0	-14.13	305.04	5.07	-9.06
O=C(C1CCCN2C=NN=C12)N1CC2(CC2)CS1(=O)=O	REAL250004942690	0	36	0.0	-23.43	296.02	4.63	-18.80
O=C(C=CC1CCC1)N1CC2(CC2)CS1(=O)=O	REAL250004942691	0	34	0.0	-12.80	285.45	4.41	-8.39
CC1=CC(C(=O)N2CC3(CC3)CS2(=O)=O)=CN1C	REAL250004942692	0	34	0.0	-17.95	279.70	4.00	-13.95
CCC1=CC=C(C(=O)N2CC3(CC3)CS2(=O)=O)C(F)=C1	REAL250004942693	0	36	0.0	-15.75	306.48	5.48	-10.27
C[NH+](C)CCSCC(=O)N1CC2(CC2)CS1(=O)=O	REAL250004942694	0	39	1.0	-43.22	326.04	4.41	-38.81
CC[N@@H+]1CCCC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942695	0	42	1.0	-33.53	309.74	4.85	-28.68
CC[N@H+]1CCCC(C(=O)N2CC3(CC3)CS2(=O)=O)C1	REAL250004942695	1	42	1.0	-45.64	312.69	4.58	-41.06
O=C([C@@H]1C[C@H]1C1=CC=CC=C1)N1CC2(CC2)CS1(=O)=O	REAL250004942696	0	37	0.0	-13.35	311.16	6.06	-7.29
CC1=NC=C(C(=O)N2CC3(CC3)CS2(=O)=O)O1	REAL250004942697	0	29	0.0	-15.75	256.14	0.66	-15.09
O=C([C@H]1C[C@H](N2C=NN=C2)C1)N1CC2(CC2)CS1(=O)=O	REAL250004942698	0	36	0.0	-17.13	300.17	5.78	-11.35
CC(=O)[N-]S(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1	REAL250004942699	0	31	-1.0	-47.67	286.56	1.85	-45.82
CCC(=O)[N-]S(=O)(=O)C1=CN(C2=CC=C(C)C=C2)N=C1	REAL250004942700	0	34	-1.0	-47.84	306.87	2.67	-45.17
COC1=CC=C(S(=O)(=O)[N-]C(C)=O)C(C(F)F)=C1	REAL250004942701	0	28	-1.0	-46.57	255.99	0.85	-45.72
CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1C(F)F	REAL250004942702	0	31	-1.0	-46.74	276.31	1.67	-45.07
CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL250004942703	0	28	-1.0	-53.42	260.43	2.34	-51.08
CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C1CC1(F)F	REAL250004942704	0	31	-1.0	-53.77	280.72	3.16	-50.61
O=C([N-]S(=O)(=O)CC1CCCCC1(F)F)C1CC1	REAL250004942705	0	34	-1.0	-48.68	287.23	3.35	-45.33
CC(C)CC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942706	0	39	-1.0	-47.15	315.76	3.85	-43.30
O=C([N-]S(=O)(=O)CC1CCCCC1(F)F)C1CCC1	REAL250004942707	0	37	-1.0	-49.01	304.26	3.81	-45.20
CCOCC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942708	0	37	-1.0	-50.12	312.11	2.74	-47.38
CC(C)=CC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942709	0	37	-1.0	-49.81	306.68	3.77	-46.04
CC1CC1C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942710	0	37	-1.0	-49.63	309.44	3.98	-45.65
CCC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942711	0	39	-1.0	-48.18	316.21	3.82	-44.36
CC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942712	0	30	-1.0	-46.77	257.25	1.73	-45.04
CC(C)(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942713	0	39	-1.0	-48.46	317.96	3.73	-44.73
CC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942714	0	36	-1.0	-47.57	298.08	3.18	-44.39
CCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942715	0	39	-1.0	-47.57	320.53	4.07	-43.50
CCCC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942716	0	36	-1.0	-47.29	299.03	3.29	-44.00
O=C(CC1CC1)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942717	0	37	-1.0	-47.96	308.48	4.06	-43.90
COC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942718	0	37	-1.0	-50.31	310.48	2.49	-47.82
COC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942719	0	37	-1.0	-50.31	310.48	2.49	-47.82
C=CCCC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942720	0	37	-1.0	-47.19	311.85	3.85	-43.34
CCC=CC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942721	0	37	-1.0	-49.90	312.21	3.90	-46.00
CC=C(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942722	0	37	-1.0	-51.00	307.96	3.90	-47.10
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2(F)F)CC1	REAL250004942723	0	37	-1.0	-49.27	306.93	4.03	-45.24
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942724	0	37	-1.0	-49.61	309.44	3.98	-45.63
C[C@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942725	0	37	-1.0	-49.28	308.61	4.02	-45.26
CCC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942726	0	33	-1.0	-46.94	277.53	2.52	-44.42
O=C([N-]S(=O)(=O)CC1CCCCC1(F)F)C1(F)CC1	REAL250004942727	0	34	-1.0	-47.33	294.71	3.37	-43.96
O=C([N-]S(=O)(=O)CC1CCCCC1(F)F)C1CC1F	REAL250004942728	0	34	-1.0	-52.98	294.26	3.37	-49.61
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942729	0	37	-1.0	-49.61	309.44	3.98	-45.63
CO[C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250004942730	0	37	-1.0	-50.30	310.48	2.49	-47.81
O=C(C1CCOCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942731	0	39	0.0	-20.95	301.58	3.13	-17.82
O=C(C1CC2CCC1C2)N1CCCN(C2CC2)S1(=O)=O	REAL250004942732	0	42	0.0	-19.43	312.21	5.77	-13.66
O=C(C1=CC=C(F)C=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942733	0	35	0.0	-17.65	291.70	5.17	-12.48
O=C(C1=CC=CN=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942734	0	34	0.0	-13.33	277.91	2.55	-10.78
O=C(C1=CC=CO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942735	0	32	0.0	-18.03	265.58	3.50	-14.53
O=C(C=CC1=CC=CO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942736	0	36	0.0	-13.64	300.34	3.96	-9.68
O=C(C1=CC=CC=C1F)N1CCCN(C2CC2)S1(=O)=O	REAL250004942737	0	35	0.0	-13.16	291.36	4.44	-8.72
O=C(C1=CC=CC=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942738	0	35	0.0	-19.13	281.72	5.05	-14.08
CC(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942739	0	37	0.0	-8.75	285.94	3.67	-5.08
O=C(C1CCCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942740	0	41	0.0	-19.25	309.91	5.43	-13.82
CCCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942741	0	40	0.0	-8.86	312.21	4.63	-4.23
O=C(C1=CSC=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942742	0	32	0.0	-10.88	275.09	3.42	-7.46
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)C=CO1	REAL250004942743	0	35	0.0	-12.51	287.20	3.28	-9.23
O=C(CC1C=CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942744	0	39	0.0	-9.33	303.30	4.84	-4.49
O=C(C1=COC=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942745	0	32	0.0	-21.17	265.38	3.21	-17.96
O=C(C1CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942746	0	35	0.0	-9.23	271.19	3.63	-5.60
O=C(C1CCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942747	0	38	0.0	-9.03	287.10	4.19	-4.84
CC1=CC=CC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942748	0	38	0.0	-11.92	302.07	5.01	-6.91
O=C(C1=CC=CC(F)=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942749	0	35	0.0	-19.91	291.13	5.18	-14.73
O=C(C1=CC=CS1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942750	0	32	0.0	-17.98	274.06	4.07	-13.91
CC(C)(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942751	0	40	0.0	-8.29	300.91	4.18	-4.11
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)C=NN1C	REAL250004942752	0	38	0.0	-19.05	303.01	3.25	-15.80
CC1=CC=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=N1	REAL250004942753	0	37	0.0	-17.93	300.18	4.79	-13.14
CC1=CC=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004942754	0	38	0.0	-11.96	306.28	5.04	-6.92
CCOCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942755	0	35	0.0	-11.32	282.29	2.66	-8.66
CC(C)=CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942756	0	35	0.0	-10.05	276.72	3.49	-6.56
CC(C)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942757	0	40	0.0	-8.84	308.28	4.37	-4.47
CN1C=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)C=N1	REAL250004942758	0	35	0.0	-19.57	286.91	2.84	-16.73
O=C(C1CC=CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942759	0	39	0.0	-18.17	303.06	5.47	-12.70
CC1=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C(C)O1	REAL250004942760	0	38	0.0	-17.91	305.39	4.74	-13.17
N#CCSCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942761	0	33	0.0	-14.91	291.59	3.41	-11.50
CN1C=CC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942762	0	36	0.0	-13.37	286.84	3.91	-9.46
COC(=O)NCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942763	0	36	0.0	-12.62	297.21	-0.67	-13.29
CSC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942764	0	35	0.0	-10.90	285.79	3.47	-7.43
CCSCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942765	0	38	0.0	-9.68	313.92	4.43	-5.25
CCC1=CC=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)O1	REAL250004942766	0	38	0.0	-16.65	308.59	5.02	-11.63
CCC1=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=NN1	REAL250004942767	0	38	0.0	-18.24	307.19	3.47	-14.77
CCC1=NNC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004942767	1	38	0.0	-16.59	306.95	3.30	-13.29
O=C(C1COCCO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942768	0	37	0.0	-12.15	286.08	1.65	-10.50
CC(F)(F)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942769	0	37	0.0	-10.75	301.83	3.99	-6.76
COCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942770	0	38	0.0	-10.44	302.89	2.14	-8.30
CCOCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942771	0	41	0.0	-10.33	324.74	3.11	-7.22
CC(C)OCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942772	0	41	0.0	-9.91	323.51	3.09	-6.82
CC1=CNC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942773	0	36	0.0	-23.20	288.58	3.61	-19.59
O=C(COCC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942774	0	39	0.0	-11.32	313.94	4.25	-7.07
CC1=CC=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)C=C1	REAL250004942775	0	38	0.0	-18.33	306.91	5.77	-12.56
O=C(CC1CCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942776	0	41	0.0	-8.72	310.97	4.95	-3.77
CC1CC1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942777	0	35	0.0	-9.41	280.08	3.69	-5.72
CCC(CC)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942778	0	40	0.0	-9.02	298.80	4.23	-4.79
CCCCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942779	0	43	0.0	-8.80	333.71	5.41	-3.39
CC(=O)NCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942780	0	38	0.0	-15.83	308.53	0.62	-15.21
O=C(CC1CCCO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942781	0	39	0.0	-11.30	303.00	3.26	-8.04
CCOC1CC1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942782	0	39	0.0	-12.05	312.00	4.08	-7.97
CC1=NC=NC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942783	0	36	0.0	-12.02	292.21	2.91	-9.11
CC1=CC=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)O1	REAL250004942784	0	35	0.0	-17.25	287.10	4.24	-13.01
C=CCSCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942785	0	36	0.0	-10.61	305.05	4.23	-6.38
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)OC=C1	REAL250004942786	0	35	0.0	-17.85	283.20	4.02	-13.83
CC1=CC=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)N1C	REAL250004942787	0	39	0.0	-13.38	305.82	4.37	-9.01
O=C(CCC1=CC=CO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942788	0	38	0.0	-11.19	309.87	4.21	-6.98
O=C(CCN1C=CC=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942789	0	38	0.0	-13.05	310.09	3.28	-9.77
CC(=O)N(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942790	0	38	0.0	-16.29	305.30	2.29	-14.00
CC(C)SCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942791	0	38	0.0	-10.43	310.51	4.30	-6.13
CSCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942792	0	32	0.0	-10.68	270.78	2.78	-7.90
CCC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942793	0	37	0.0	-18.93	286.58	4.24	-14.69
CSCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942794	0	35	0.0	-9.77	292.45	3.54	-6.23
CCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942795	0	37	0.0	-8.93	290.71	3.85	-5.08
O=C(CC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942796	0	35	0.0	-9.13	277.81	3.87	-5.26
CCCSCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942797	0	38	0.0	-10.34	313.74	4.47	-5.87
CC(=CC(=O)N1CCCN(C2CC2)S1(=O)=O)C1CC1	REAL250004942798	0	39	0.0	-10.01	304.61	4.95	-5.06
O=C(C=C1CCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942799	0	39	0.0	-10.19	302.16	4.86	-5.33
COC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942800	0	35	0.0	-22.45	278.43	2.61	-19.84
CC1=NN(C)C(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004942801	0	38	0.0	-12.59	304.39	2.77	-9.82
CCOC(CC)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942802	0	41	0.0	-10.93	312.56	3.89	-7.04
CCCC(C)=CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942803	0	41	0.0	-9.63	319.70	5.06	-4.57
CS(=O)(=O)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942804	0	34	0.0	-20.21	289.25	-0.66	-20.87
COC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942805	0	35	0.0	-22.45	278.43	2.61	-19.84
CC(CC(=O)N1CCCN(C2CC2)S1(=O)=O)C1CC1	REAL250004942806	0	41	0.0	-8.67	315.74	5.14	-3.53
CC(C)OCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942807	0	38	0.0	-11.27	302.56	3.40	-7.87
C=CCCOCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942808	0	39	0.0	-11.05	316.60	4.03	-7.02
O=C(C1CNC(=O)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942809	0	36	0.0	-22.68	287.26	0.51	-22.17
CCCOCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942810	0	38	0.0	-11.08	303.79	3.46	-7.62
COCCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942811	0	41	0.0	-10.00	324.39	2.92	-7.08
CN1N=CC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942812	0	35	0.0	-11.78	279.37	2.20	-9.58
CN1C=C(CC(=O)N2CCCN(C3CC3)S2(=O)=O)C=N1	REAL250004942813	0	38	0.0	-14.26	310.50	3.08	-11.18
COC(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942814	0	38	0.0	-10.40	300.53	2.90	-7.50
CCCC(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942815	0	43	0.0	-8.58	325.67	5.09	-3.49
O=C(C1CCCOC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942816	0	39	0.0	-10.40	293.92	2.31	-8.09
O=C(C1=CSC=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942817	0	31	0.0	-18.43	268.50	2.99	-15.44
CCC=C(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942818	0	38	0.0	-19.36	292.77	4.73	-14.63
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)N=CO1	REAL250004942819	0	34	0.0	-17.35	278.10	1.74	-15.61
O=C(C1=COC=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942820	0	31	0.0	-18.16	259.85	1.01	-17.15
O=C(CC1=CCCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942821	0	42	0.0	-9.51	323.58	5.52	-3.99
COCC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942822	0	38	0.0	-9.63	294.13	1.91	-7.72
C=CCOCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942823	0	36	0.0	-11.43	295.19	3.24	-8.19
CC1=NN(C)C=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942824	0	38	0.0	-22.34	305.71	3.40	-18.94
CCN1C=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)C=N1	REAL250004942825	0	38	0.0	-19.27	308.47	3.72	-15.55
CCCCOCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942826	0	41	0.0	-11.03	325.29	4.24	-6.79
C=CCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942827	0	35	0.0	-8.97	282.02	3.63	-5.34
O=C(CCC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942828	0	38	0.0	-8.96	300.83	4.64	-4.32
CC(C)C(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942829	0	40	0.0	-18.93	305.08	4.78	-14.15
CCCC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942830	0	40	0.0	-8.95	300.92	4.19	-4.76
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)N=NN1C	REAL250004942831	0	37	0.0	-16.99	297.70	2.44	-14.55
CC(C)(C)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942832	0	43	0.0	-8.70	324.45	4.77	-3.93
O=C(C1CC=CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942833	0	36	0.0	-9.20	278.22	4.09	-5.11
O=C(CC1CCOC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942834	0	39	0.0	-10.21	301.16	2.37	-7.84
CC(C(=O)N1CCCN(C2CC2)S1(=O)=O)C1=CC=CO1	REAL250004942835	0	38	0.0	-23.91	306.90	5.03	-18.88
O=C(CC1CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942836	0	38	0.0	-8.94	295.61	4.38	-4.56
CCC(C)(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942837	0	43	0.0	-8.21	315.13	4.67	-3.54
CCC=CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942838	0	35	0.0	-10.08	281.88	3.57	-6.51
CC1=CC(C)=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)O1	REAL250004942839	0	38	0.0	-17.14	305.30	4.90	-12.24
O=C(CCC1CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942840	0	41	0.0	-8.84	317.42	5.16	-3.68
O=C(C1=COCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942841	0	34	0.0	-19.95	270.40	2.68	-17.27
CC(C(=O)N1CCCN(C2CC2)S1(=O)=O)C1CC1	REAL250004942842	0	38	0.0	-9.03	289.85	4.28	-4.75
O=C(CCC1=COC=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942843	0	38	0.0	-11.36	309.84	4.05	-7.31
CC1=CC=CN=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942844	0	37	0.0	-16.06	301.31	3.14	-12.92
CCOCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942845	0	38	0.0	-9.86	303.24	2.34	-7.52
C=CCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942846	0	38	0.0	-9.02	303.52	4.41	-4.61
O=C(C1CC12CCCC2)N1CCCN(C2CC2)S1(=O)=O	REAL250004942847	0	42	0.0	-9.32	320.95	5.52	-3.80
O=C(C1CC(F)(F)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942848	0	35	0.0	-9.12	283.62	3.85	-5.27
O=C(C1=CCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942849	0	36	0.0	-10.24	286.60	4.02	-6.22
CN1C=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004942850	0	36	0.0	-14.20	292.76	4.11	-10.09
O=C(C=C1CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942851	0	36	0.0	-10.71	285.99	4.27	-6.44
COCC(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942852	0	41	0.0	-9.86	318.88	2.78	-7.08
O=C(CC1=CC=CN=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942853	0	37	0.0	-12.30	302.53	3.51	-8.79
CCC1(C)CC1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942854	0	41	0.0	-9.18	312.10	4.88	-4.30
CC=C(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942855	0	35	0.0	-19.47	274.31	4.04	-15.43
O=C(C1CC12CCC2)N1CCCN(C2CC2)S1(=O)=O	REAL250004942856	0	39	0.0	-9.52	305.03	4.96	-4.56
CCC(CC)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942857	0	43	0.0	-8.64	322.10	4.94	-3.70
O=C(C1=CN=CC(F)=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942858	0	34	0.0	-10.67	284.33	2.60	-8.07
CCC(=CC(=O)N1CCCN(C2CC2)S1(=O)=O)CC	REAL250004942859	0	41	0.0	-9.43	316.11	4.98	-4.45
CC1=CN=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004942860	0	37	0.0	-13.11	299.34	3.18	-9.93
CC1CCC(=CC(=O)N2CCCN(C3CC3)S2(=O)=O)C1	REAL250004942861	0	42	0.0	-9.77	321.86	5.44	-4.33
O=C(C1CCSC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942862	0	36	0.0	-9.84	285.73	3.90	-5.94
O=C(CCC1=NN=CN1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942863	0	37	0.0	-17.50	303.11	3.50	-14.00
O=C(CCC1=NNC=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942863	1	37	0.0	-15.62	303.71	3.12	-12.50
CC1CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)C1	REAL250004942864	0	38	0.0	-8.92	290.94	4.23	-4.69
CC1=C(C)OC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004942865	0	38	0.0	-17.33	306.72	4.85	-12.48
C=CCC(CC=C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942866	0	42	0.0	-9.34	325.13	5.34	-4.00
CSC=CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942867	0	33	0.0	-11.13	282.93	3.08	-8.05
CC1(C)C[C@@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942868	0	38	0.0	-9.15	294.29	4.25	-4.90
CC1=CC=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)N=C1	REAL250004942869	0	37	0.0	-17.85	300.02	4.80	-13.05
CC1=CC=C(CC(=O)N2CCCN(C3CC3)S2(=O)=O)O1	REAL250004942870	0	38	0.0	-12.39	309.62	4.27	-8.12
O=C(CC1=CC=CO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942871	0	35	0.0	-12.23	288.46	3.43	-8.80
CSC(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942872	0	38	0.0	-10.54	308.27	4.11	-6.43
CCC(SC)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942873	0	38	0.0	-9.47	304.80	4.06	-5.41
O=C(C1CCCCO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942874	0	39	0.0	-22.75	299.66	3.87	-18.88
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)CCC1	REAL250004942875	0	39	0.0	-18.52	297.93	5.27	-13.25
CCC(C)OCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942876	0	41	0.0	-11.14	323.33	4.21	-6.93
CC1(C)CC1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942877	0	38	0.0	-9.13	294.28	4.25	-4.88
CC1CCCC1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942878	0	41	0.0	-8.86	301.21	4.90	-3.96
CC(C)(C)OCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942879	0	41	0.0	-11.29	316.60	3.79	-7.50
C#CCCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942880	0	39	0.0	-10.20	317.99	5.15	-5.05
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)OC=N1	REAL250004942881	0	34	0.0	-18.20	277.88	0.69	-17.51
CC1=NC(C)=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)O1	REAL250004942882	0	37	0.0	-17.50	300.73	1.41	-16.09
CC(C(=O)N1CCCN(C2CC2)S1(=O)=O)=C1CCCC1	REAL250004942883	0	42	0.0	-10.36	320.36	5.37	-4.99
C#CCOCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942884	0	37	0.0	-11.61	309.03	2.89	-8.72
CC1CCC(C(=O)N2CCCN(C3CC3)S2(=O)=O)C1	REAL250004942885	0	41	0.0	-19.58	312.64	5.54	-14.04
O=C(C1=CC=[N+]([O-])C=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942886	0	35	0.0	-27.81	292.19	3.71	-24.10
O=C(C1=CN=CN=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942887	0	33	0.0	-11.60	273.56	2.30	-9.30
O=C(C1=CCOCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942888	0	37	0.0	-17.96	296.07	3.06	-14.90
CC#CCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942889	0	39	0.0	-11.16	318.32	5.33	-5.83
O=C(C1C=CCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942890	0	39	0.0	-9.95	293.86	4.64	-5.31
CC(=O)NCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942891	0	35	0.0	-14.29	286.40	-0.09	-14.38
C#CCCCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942892	0	42	0.0	-10.58	339.49	5.93	-4.65
COC(C)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942893	0	41	0.0	-10.28	322.43	2.92	-7.36
CCC(C)C(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942894	0	43	0.0	-19.09	323.24	5.40	-13.69
C#CCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942895	0	36	0.0	-10.51	296.50	4.37	-6.14
CC1(CC(=O)N2CCCN(C3CC3)S2(=O)=O)CC1	REAL250004942896	0	38	0.0	-8.93	297.74	4.35	-4.58
CCC(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942897	0	40	0.0	-8.61	304.17	4.33	-4.28
C[C@@H]1C[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942898	0	35	0.0	-9.53	280.46	3.68	-5.85
O=C(C=CC1=CC=CN1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942899	0	37	0.0	-11.93	302.81	3.68	-8.25
CC1=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=CO1	REAL250004942900	0	35	0.0	-19.88	288.08	4.11	-15.77
O=C(CC1=NNC=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942901	0	35	0.0	-15.06	286.81	1.74	-13.32
O=C(CC1=CC=NN1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942901	1	35	0.0	-12.41	287.60	1.62	-10.79
CC1CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)CO1	REAL250004942902	0	39	0.0	-18.90	304.31	3.08	-15.82
CC(C)C(F)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942903	0	37	0.0	-9.97	289.19	3.71	-6.26
CCN1N=CC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942904	0	38	0.0	-11.60	299.45	3.00	-8.60
O=C(C1=CCCCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942905	0	42	0.0	-9.92	319.24	5.10	-4.82
O=C(CC1=COC=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942906	0	35	0.0	-11.85	288.43	3.25	-8.60
O=C(CCN1C=CN=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942907	0	37	0.0	-15.82	303.89	2.05	-13.77
O=C(N1CCCN(C2CC2)S1(=O)=O)C1(F)CCCC1	REAL250004942908	0	38	0.0	-15.29	293.96	4.79	-10.50
CCC1=NC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=CO1	REAL250004942909	0	37	0.0	-16.57	303.68	2.49	-14.08
C[C@H]1C[C@@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942910	0	35	0.0	-9.52	279.07	3.70	-5.82
O=C(CC1C=CCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942911	0	42	0.0	-9.27	319.01	5.49	-3.78
CC(=O)CCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942912	0	39	0.0	-14.76	313.80	3.77	-10.99
O=C(C1=CC=NC=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942913	0	33	0.0	-16.08	273.59	4.05	-12.03
O=C(C1CCC(F)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942914	0	38	0.0	-21.98	298.55	5.00	-16.98
O=C([C@H]1C[C@@H]1C(F)F)N1CCCN(C2CC2)S1(=O)=O	REAL250004942915	0	35	0.0	-11.75	290.22	3.93	-7.82
CCCCC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942916	0	43	0.0	-8.84	322.41	4.98	-3.86
CN1N=NC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942917	0	34	0.0	-13.31	274.45	0.66	-12.65
COC(C)(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942918	0	41	0.0	-10.62	309.97	3.45	-7.17
O=C(C1=NC=CS1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942919	0	31	0.0	-16.22	269.50	3.18	-13.04
CC(C)(C#N)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942920	0	38	0.0	-10.39	300.19	3.80	-6.59
CCC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)C=CO1	REAL250004942921	0	38	0.0	-18.24	304.99	4.70	-13.54
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)C=CN1C	REAL250004942922	0	39	0.0	-20.21	307.28	5.17	-15.04
O=C(CCC(F)F)N1CCCN(C2CC2)S1(=O)=O	REAL250004942923	0	34	0.0	-10.46	281.86	3.34	-7.12
CC=C(CC)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942924	0	38	0.0	-10.07	300.95	4.10	-5.97
O=C(CC1OCCO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942925	0	37	0.0	-11.85	294.01	1.79	-10.06
CC1=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=CC=N1	REAL250004942926	0	37	0.0	-11.94	301.39	3.23	-8.71
O=C(C[C@H]1CCOC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942927	0	39	0.0	-10.04	301.85	2.37	-7.67
CCC(C)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942928	0	43	0.0	-8.79	326.51	5.02	-3.77
CC1(C)CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)C1	REAL250004942929	0	41	0.0	-9.07	305.88	4.43	-4.64
CC1=COC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1C	REAL250004942930	0	38	0.0	-17.54	304.78	4.77	-12.77
O=C(COC(F)F)N1CCCN(C2CC2)S1(=O)=O	REAL250004942931	0	32	0.0	-12.22	272.02	2.06	-10.16
CN1N=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=N1	REAL250004942932	0	34	0.0	-17.44	281.88	1.88	-15.56
O=C(CC1CCC2CC21)N1CCCN(C2CC2)S1(=O)=O	REAL250004942933	0	42	0.0	-8.64	318.41	5.63	-3.01
CC[C@@H]1C[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942934	0	38	0.0	-9.49	301.22	4.45	-5.04
O=C(C1CC1(F)F)N1CCCN(C2CC2)S1(=O)=O	REAL250004942935	0	32	0.0	-10.95	271.45	3.15	-7.80
CC(C)CCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942936	0	43	0.0	-8.77	329.78	5.14	-3.63
O=C(C1=NSC=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942937	0	31	0.0	-16.72	267.84	3.23	-13.49
C#CCOC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942938	0	37	0.0	-12.79	301.78	3.80	-8.99
CCC(C)=CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942939	0	38	0.0	-9.70	298.20	4.28	-5.42
O=C(CSC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942940	0	36	0.0	-10.61	302.80	4.50	-6.11
O=C([C@H]1C[C@@H]1C1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942941	0	39	0.0	-9.44	312.77	5.26	-4.18
CCN1N=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=N1	REAL250004942942	0	37	0.0	-16.92	303.69	2.72	-14.20
CCC1CC1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942943	0	38	0.0	-9.07	297.19	4.40	-4.67
CC(C(=O)N1CCCN(C2CC2)S1(=O)=O)C(C)(F)F	REAL250004942944	0	37	0.0	-12.05	288.85	3.58	-8.47
CCN1N=NC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942945	0	37	0.0	-12.99	294.12	1.49	-11.50
N#CCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942946	0	35	0.0	-14.36	290.07	3.59	-10.77
N#CC1(CC(=O)N2CCCN(C3CC3)S2(=O)=O)CC1	REAL250004942947	0	36	0.0	-15.27	294.94	3.94	-11.33
CCCC(OC)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942948	0	41	0.0	-21.25	321.12	4.20	-17.05
CN1C=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=N1	REAL250004942949	0	35	0.0	-20.54	286.96	3.53	-17.01
CCC[C@@H]1C[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942950	0	41	0.0	-9.19	322.30	5.26	-3.93
O=C(C1=CN=CS1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942951	0	31	0.0	-18.88	268.15	2.24	-16.64
CC1=NC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C(C)O1	REAL250004942952	0	37	0.0	-16.44	300.62	2.44	-14.00
O=C(CCCC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942953	0	41	0.0	-8.97	322.30	5.42	-3.55
CC1CC1CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942954	0	38	0.0	-9.14	300.03	4.52	-4.62
CN1C=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)N=N1	REAL250004942955	0	34	0.0	-17.70	282.32	2.05	-15.65
CN1C=NC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942956	0	35	0.0	-15.46	279.59	3.39	-12.07
O=C(N1CCCN(C2CC2)S1(=O)=O)C1(F)CCOC1	REAL250004942957	0	36	0.0	-10.60	279.88	1.87	-8.73
O=C(N1CCCN(C2CC2)S1(=O)=O)C1(CCF)CC1	REAL250004942958	0	38	0.0	-10.20	298.47	4.36	-5.84
N#CCCCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942959	0	41	0.0	-14.85	333.06	5.15	-9.70
CC1CC=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)CC1	REAL250004942960	0	42	0.0	-9.72	323.68	5.19	-4.53
CC1=CC=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)N=N1	REAL250004942961	0	36	0.0	-16.82	295.26	3.39	-13.43
CC(C(=O)N1CCCN(C2CC2)S1(=O)=O)C1CCC1	REAL250004942962	0	41	0.0	-8.85	307.17	4.78	-4.07
CC1=CN(C)N=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942963	0	38	0.0	-20.22	305.28	4.12	-16.10
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)N(C)N=C1	REAL250004942964	0	38	0.0	-13.40	310.24	2.86	-10.54
O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CCCN(C2CC2)S1(=O)=O	REAL250004942965	0	34	0.0	-11.02	286.87	3.40	-7.62
O=C(C1CC2C=CC1C2)N1CCCN(C2CC2)S1(=O)=O	REAL250004942966	0	40	0.0	-9.17	302.39	5.05	-4.12
O=C(C1CCC2CC2C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942967	0	42	0.0	-18.73	318.43	6.15	-12.58
O=C(C1CC12CC2)N1CCCN(C2CC2)S1(=O)=O	REAL250004942968	0	36	0.0	-9.96	290.13	4.49	-5.47
O=C(C(F)=C1CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942969	0	36	0.0	-14.76	290.73	5.07	-9.69
O=C(C1CC2(CCC2)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942970	0	42	0.0	-8.62	318.38	5.57	-3.05
CCN1C=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=N1	REAL250004942971	0	38	0.0	-20.00	308.27	4.39	-15.61
O=C(N1CCCN(C2CC2)S1(=O)=O)C1(F)CC1	REAL250004942972	0	32	0.0	-11.39	261.51	3.17	-8.22
O=C(C=CC1CCCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942973	0	42	0.0	-9.85	327.05	5.56	-4.29
O=C(C1CCC(=O)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942974	0	37	0.0	-11.92	289.11	3.26	-8.66
CN1C=CC(CC(=O)N2CCCN(C3CC3)S2(=O)=O)=N1	REAL250004942975	0	38	0.0	-16.10	309.76	3.06	-13.04
N#CCCCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942976	0	38	0.0	-13.91	311.57	4.37	-9.54
O=C([C@@H]1C[C@H]1C1CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942977	0	42	0.0	-9.21	328.12	5.83	-3.38
O=C(N1CCCN(C2CC2)S1(=O)=O)[C@]12C[C@H]1COC2	REAL250004942978	0	37	0.0	-21.14	292.22	2.90	-18.24
O=C(C1CC2CC2C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942979	0	39	0.0	-9.05	295.85	4.93	-4.12
O=C(C1CCCC2CC21)N1CCCN(C2CC2)S1(=O)=O	REAL250004942980	0	42	0.0	-20.17	316.92	6.02	-14.15
CC1=C(CC(=O)N2CCCN(C3CC3)S2(=O)=O)OC=C1	REAL250004942981	0	38	0.0	-12.54	308.10	4.04	-8.50
CC1(C)CCC1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942982	0	41	0.0	-8.58	306.46	4.74	-3.84
O=C(COCC(F)F)N1CCCN(C2CC2)S1(=O)=O	REAL250004942983	0	35	0.0	-15.69	295.29	2.97	-12.72
CCCC=CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942984	0	38	0.0	-9.91	303.38	4.35	-5.56
O=C(C1=NC=CC=C1F)N1CCCN(C2CC2)S1(=O)=O	REAL250004942985	0	34	0.0	-22.26	283.15	4.27	-17.99
CC1=COC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942986	0	35	0.0	-20.45	288.45	3.96	-16.49
COCC(OC)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942987	0	39	0.0	-20.44	312.61	1.91	-18.53
COC1CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)C1	REAL250004942988	0	39	0.0	-10.36	305.82	2.54	-7.82
CC(CF)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942989	0	34	0.0	-8.87	267.09	2.92	-5.95
O=C([C@@H]1COC(=O)N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942990	0	34	0.0	-13.93	275.55	-1.04	-14.97
CC1=CN=CN1CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942991	0	38	0.0	-14.01	309.62	4.79	-9.22
CC1=C[NH+]=CN1CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942991	1	39	1.0	-34.01	311.99	5.26	-28.75
O=C([C@H]1[C@@H]2COC[C@@H]21)N1CCCN(C2CC2)S1(=O)=O	REAL250004942992	0	37	0.0	-11.10	293.96	2.38	-8.72
O=C([C@H]1C[C@H]2C[C@H]2C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942993	0	39	0.0	-19.14	301.06	5.61	-13.53
O=C(C1CC2(CC2)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942994	0	39	0.0	-9.14	303.54	5.02	-4.12
CC1=CC=NN1CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942995	0	38	0.0	-14.55	309.68	3.12	-11.43
CC1=NOC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942996	0	34	0.0	-19.70	283.34	3.35	-16.35
CCC1=NOC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004942997	0	37	0.0	-19.51	304.82	4.10	-15.41
O=C([C@H]1CCC(=O)O1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942998	0	35	0.0	-14.66	281.45	3.68	-10.98
O=C(C1CC(C2CC2)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004942999	0	42	0.0	-9.23	323.69	5.74	-3.49
CC1C(C(=O)N2CCCN(C3CC3)S2(=O)=O)C1C1CC1	REAL250004943000	0	42	0.0	-9.03	322.19	5.63	-3.40
O=C(C1CCCC12CC2)N1CCCN(C2CC2)S1(=O)=O	REAL250004943001	0	42	0.0	-9.12	316.57	5.43	-3.69
O=C(C1=CC=CN=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943002	0	33	0.0	-17.41	273.26	2.71	-14.70
COCC=CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943003	0	36	0.0	-11.06	294.15	1.84	-9.22
N#CC1=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=CO1	REAL250004943004	0	33	0.0	-12.33	287.20	2.97	-9.36
CC1=CON=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943005	0	34	0.0	-17.06	278.44	3.61	-13.45
CC1CC1C1CC1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943006	0	42	0.0	-9.34	327.93	5.71	-3.63
CN1N=NC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=N1	REAL250004943007	0	33	0.0	-17.98	277.22	1.39	-16.59
CC1=NC=C(CC(=O)N2CCCN(C3CC3)S2(=O)=O)O1	REAL250004943008	0	37	0.0	-13.89	305.12	0.90	-12.99
CC1=COC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004943009	0	35	0.0	-17.80	288.22	4.18	-13.62
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)NC=N1	REAL250004943010	0	35	0.0	-21.03	281.78	3.73	-17.30
CCCC(CC)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943011	0	43	0.0	-9.01	320.30	4.99	-4.02
O=C(C1C2(CC2)C12CC2)N1CCCN(C2CC2)S1(=O)=O	REAL250004943012	0	40	0.0	-10.67	323.39	5.94	-4.73
O=C(C1CCC=CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943013	0	42	0.0	-8.86	313.11	5.30	-3.56
O=C(C[C@@H]1C[C@H]1C1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943014	0	42	0.0	-9.00	331.48	6.13	-2.87
C=CC(C)(C)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943015	0	41	0.0	-8.28	309.57	4.58	-3.70
O=C(COC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943016	0	36	0.0	-11.74	292.63	3.45	-8.29
CC1COC(C(=O)N2CCCN(C3CC3)S2(=O)=O)C1	REAL250004943017	0	39	0.0	-23.47	302.43	3.76	-19.71
C=C1CCC(C(=O)N2CCCN(C3CC3)S2(=O)=O)CC1	REAL250004943018	0	42	0.0	-19.18	323.26	5.95	-13.23
C[C@@H]1CC=CC[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943019	0	42	0.0	-9.21	315.34	5.31	-3.90
C#CCSCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943020	0	34	0.0	-12.05	298.02	4.19	-7.86
O=C(C1=NC=CC=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943021	0	33	0.0	-22.42	275.41	3.16	-19.26
O=C(C1C2CCC(=O)C21)N1CCCN(C2CC2)S1(=O)=O	REAL250004943022	0	38	0.0	-14.09	303.89	3.97	-10.12
O=C(CC1=CON=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943023	0	34	0.0	-12.60	282.67	2.70	-9.90
O=C(CC1CC=CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943024	0	42	0.0	-8.85	318.91	5.50	-3.35
CC1=CC(CC(=O)N2CCCN(C3CC3)S2(=O)=O)=NO1	REAL250004943025	0	37	0.0	-14.92	303.88	3.49	-11.43
CC1=NOC(CC(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004943026	0	37	0.0	-13.25	304.63	3.49	-9.76
C=CC(CC)CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943027	0	41	0.0	-8.61	319.26	4.89	-3.72
O=C(C1=CC=C(F)O1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943028	0	32	0.0	-14.02	271.79	3.48	-10.54
CN1C=C(CC(=O)N2CCCN(C3CC3)S2(=O)=O)N=N1	REAL250004943029	0	37	0.0	-19.31	303.74	1.85	-17.46
CNC(=O)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943030	0	38	0.0	-15.08	307.33	0.62	-14.46
O=C(C1CC2CCCC21)N1CCCN(C2CC2)S1(=O)=O	REAL250004943031	0	42	0.0	-8.86	312.33	5.15	-3.71
CC1(CCC(=O)N2CCCN(C3CC3)S2(=O)=O)CC1	REAL250004943032	0	41	0.0	-8.82	317.18	5.01	-3.81
O=C(C1CCC1F)N1CCCN(C2CC2)S1(=O)=O	REAL250004943033	0	35	0.0	-11.02	274.86	3.80	-7.22
CC1=NOC=C1CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943034	0	37	0.0	-13.03	303.83	3.26	-9.77
COC1(CC(=O)N2CCCN(C3CC3)S2(=O)=O)CC1	REAL250004943035	0	39	0.0	-11.05	309.76	3.33	-7.72
O=C([C@@H]1C[C@H]1CF)N1CCCN(C2CC2)S1(=O)=O	REAL250004943036	0	35	0.0	-10.36	285.99	3.85	-6.51
O=C(C1CC=CCO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943037	0	37	0.0	-11.78	287.66	3.50	-8.28
O=C(CC1CC(F)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943038	0	38	0.0	-10.88	301.49	4.48	-6.40
C=C(C)CCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943039	0	41	0.0	-9.17	325.17	5.09	-4.08
N#C[C@@H]1C[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943040	0	33	0.0	-12.20	279.51	3.43	-8.77
O=C(CCC[N+](=O)[O-])N1CCCN(C2CC2)S1(=O)=O	REAL250004943041	0	36	0.0	-12.90	298.30	3.48	-9.42
N#C[C@H]1C[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943042	0	33	0.0	-15.53	275.34	3.30	-12.23
C=C(C)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943043	0	38	0.0	-9.04	303.64	4.30	-4.74
CCC(C(=O)N1CCCN(C2CC2)S1(=O)=O)C(C)C	REAL250004943044	0	43	0.0	-9.00	315.17	4.89	-4.11
CC(=CC(=O)N1CCCN(C2CC2)S1(=O)=O)C(C)C	REAL250004943045	0	41	0.0	-9.70	315.03	4.77	-4.93
O=C(CCC1=CON=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943046	0	37	0.0	-12.36	304.08	3.50	-8.86
CC(C(=O)N1CCCN(C2CC2)S1(=O)=O)=C1CC1	REAL250004943047	0	36	0.0	-10.98	290.39	4.47	-6.51
CCC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)OC=N1	REAL250004943048	0	37	0.0	-18.03	299.54	1.43	-16.60
O=C(C1CC(F)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943049	0	35	0.0	-8.92	276.76	3.76	-5.16
CCC(F)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943050	0	34	0.0	-9.60	273.76	3.18	-6.42
CCC1=CNC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943051	0	39	0.0	-13.29	313.51	3.74	-9.55
CN1N=CC=C1CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943052	0	38	0.0	-13.46	307.97	2.81	-10.65
CC1=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)CCO1	REAL250004943053	0	37	0.0	-19.69	287.93	3.33	-16.36
CCN1C=CC=C1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943054	0	39	0.0	-13.22	303.05	4.67	-8.55
NC(=O)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943055	0	35	0.0	-14.88	285.40	-0.86	-15.74
O=C(C1CC1F)N1CCCN(C2CC2)S1(=O)=O	REAL250004943056	0	32	0.0	-11.39	264.64	3.06	-8.33
O=C(CN1N=CN=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943057	0	33	0.0	-14.02	278.01	1.40	-12.62
CC(C)=CCCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943058	0	41	0.0	-9.10	320.67	5.04	-4.06
O=C(C=CC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943059	0	36	0.0	-10.23	292.78	4.38	-5.85
O=C(C(F)CC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943060	0	38	0.0	-9.65	305.66	4.73	-4.92
O=C(C1COC(=O)N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943061	0	34	0.0	-14.32	276.27	-1.04	-15.36
O=C([C@H]1COC(=O)N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943062	0	34	0.0	-14.35	274.93	-0.97	-15.32
CC(=CC1CC1)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943063	0	39	0.0	-10.08	310.72	4.94	-5.14
O=C(CCOC1CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943064	0	39	0.0	-10.20	313.58	3.13	-7.07
N#C[C@@]1(O)C[C@H](C(=O)N2CCCN(C3CC3)S2(=O)=O)C1	REAL250004943065	0	37	0.0	-11.77	304.37	0.41	-11.36
CCSC(C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943066	0	38	0.0	-21.79	310.15	4.90	-16.89
CC(CC(=O)N1CCCN(C2CC2)S1(=O)=O)C(F)F	REAL250004943067	0	37	0.0	-10.15	297.35	3.88	-6.27
C[C@@H]1C[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943068	0	35	0.0	-9.53	280.46	3.68	-5.85
CCN1C=NC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=N1	REAL250004943069	0	37	0.0	-23.95	302.76	5.30	-18.65
CC(C)CC(F)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943070	0	40	0.0	-9.24	310.70	4.43	-4.81
C=C(Cl)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943071	0	35	0.0	-9.36	299.05	4.16	-5.20
CCC(CC(=O)N1CCCN(C2CC2)S1(=O)=O)OC	REAL250004943072	0	41	0.0	-9.79	316.14	3.63	-6.16
CC(C)[C@@H]1C[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943073	0	41	0.0	-9.46	320.35	5.00	-4.46
O=C([C@@H]1CC=CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943074	0	39	0.0	-9.32	295.05	4.63	-4.69
O=C(CC1CC(=O)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943075	0	37	0.0	-12.27	298.34	3.45	-8.82
O=C(CC1=CN=CN=C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943076	0	36	0.0	-12.21	297.34	3.30	-8.91
CC1(F)CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)C1	REAL250004943077	0	38	0.0	-9.82	298.02	4.37	-5.45
CCSCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943078	0	35	0.0	-10.64	292.24	3.67	-6.97
CC1CCC(C(=O)N2CCCN(C3CC3)S2(=O)=O)O1	REAL250004943079	0	39	0.0	-23.44	304.24	3.93	-19.51
O=C(C[C@@H]1CC=CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943080	0	42	0.0	-9.01	319.54	5.49	-3.52
CC1=CCC(C(=O)N2CCCN(C3CC3)S2(=O)=O)CC1	REAL250004943081	0	42	0.0	-17.89	319.22	5.94	-11.95
O=C(CC12CC(C1)C2)N1CCCN(C2CC2)S1(=O)=O	REAL250004943082	0	39	0.0	-9.27	301.50	5.01	-4.26
CCC=CC=CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943083	0	39	0.0	-10.46	317.06	5.00	-5.46
O=C(CC1CC=CC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943084	0	39	0.0	-9.13	303.76	4.83	-4.30
O=C(CCCCCF)N1CCCN(C2CC2)S1(=O)=O	REAL250004943085	0	40	0.0	-10.34	318.79	4.77	-5.57
O=C(C1CC(=O)CO1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943086	0	35	0.0	-23.47	285.29	2.20	-21.27
CN1N=NC=C1CC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943087	0	37	0.0	-15.45	302.08	1.61	-13.84
O=C(N1CCCN(C2CC2)S1(=O)=O)[C@]12C[C@H]1[C@H](F)C2	REAL250004943088	0	36	0.0	-11.06	290.07	4.29	-6.77
O=C(CC1CC2CC2C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943089	0	42	0.0	-8.86	321.24	5.69	-3.17
O=C(C1=CCCOC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943090	0	37	0.0	-18.74	288.52	2.92	-15.82
O=C(C1COC(=O)O1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943091	0	33	0.0	-32.03	275.74	3.06	-28.97
CO[C@H](C)C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943092	0	35	0.0	-22.39	277.90	2.63	-19.76
O=C([C@@H]1CC[C@@H]2C[C@@H]21)N1CCCN(C2CC2)S1(=O)=O	REAL250004943093	0	39	0.0	-9.07	294.21	4.83	-4.24
CC1=CC=NC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=C1	REAL250004943094	0	37	0.0	-18.20	300.77	4.84	-13.36
CC1=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=NN1C	REAL250004943095	0	38	0.0	-20.19	306.77	3.98	-16.21
O=C(CC1CC2(CC2)C1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943096	0	42	0.0	-9.04	327.88	5.77	-3.27
O=C([C@@H]1CC1(F)F)N1CCCN(C2CC2)S1(=O)=O	REAL250004943097	0	32	0.0	-10.82	270.62	3.17	-7.65
O=C([C@H]1CC1(F)F)N1CCCN(C2CC2)S1(=O)=O	REAL250004943098	0	32	0.0	-11.01	269.14	3.22	-7.79
C[C@@H]1C[C@@]2(C(=O)N3CCCN(C4CC4)S3(=O)=O)C[C@@H]12	REAL250004943099	0	39	0.0	-20.09	308.88	5.63	-14.46
O=C([C@@H]1CCC(=O)O1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943100	0	35	0.0	-14.85	280.96	3.66	-11.19
O=C(C(F)C1CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943101	0	38	0.0	-18.39	300.48	5.13	-13.26
O=C(N1CCCN(C2CC2)S1(=O)=O)C12CC(C1)OC2	REAL250004943102	0	37	0.0	-18.91	287.78	2.66	-16.25
C[C@H]1C(C(=O)N2CCCN(C3CC3)S2(=O)=O)[C@H]1C	REAL250004943103	0	38	0.0	-9.50	295.76	4.23	-5.27
C[C@@H]1OCC[C@@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943104	0	39	0.0	-9.68	293.90	2.25	-7.43
O=C([C@@H]1C[C@@H]1C(F)F)N1CCCN(C2CC2)S1(=O)=O	REAL250004943105	0	35	0.0	-10.11	284.26	3.95	-6.16
CC(C)(C#N)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943106	0	41	0.0	-12.23	323.73	4.39	-7.84
CC(C)(F)CCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943107	0	40	0.0	-10.20	313.22	4.40	-5.80
O=C(CN1C=NC=N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943108	0	34	0.0	-15.41	281.96	4.11	-11.30
C#CCOCC(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943109	0	34	0.0	-13.19	288.08	3.20	-9.99
C#C[C@H]1C[C@H]1C(=O)N1CCCN(C2CC2)S1(=O)=O	REAL250004943110	0	34	0.0	-11.15	281.28	4.21	-6.94
O=C([C@H]1CC(=O)N1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943111	0	33	0.0	-12.69	270.71	-1.07	-13.76
O=C(C1C2C3CC1CC32)N1CCCN(C2CC2)S1(=O)=O	REAL250004943112	0	40	0.0	-9.38	300.15	5.18	-4.20
O=C(C=CC1CCC1)N1CCCN(C2CC2)S1(=O)=O	REAL250004943113	0	39	0.0	-10.01	309.72	4.98	-5.03
CC1=CC(C(=O)N2CCCN(C3CC3)S2(=O)=O)=CN1C	REAL250004943114	0	39	0.0	-14.58	311.95	4.58	-10.00
CC1=NC=C(C(=O)N2CCCN(C3CC3)S2(=O)=O)O1	REAL250004943115	0	34	0.0	-17.64	282.35	0.97	-16.67
CC(=O)[N-]S(=O)(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL250004943116	0	29	-1.0	-52.28	278.15	-3.26	-55.54
[NH3+][C@@H]1C[C@H]1NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943117	0	34	1.0	-58.20	302.56	-1.32	-59.52
CN(CC[NH3+])C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943118	0	36	1.0	-56.15	310.70	-0.08	-56.23
[NH3+]CCO[N-]C(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943119	0	33	0.0	-59.99	302.16	-1.56	-61.55
CC(C)NNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943120	0	35	0.0	-20.17	309.66	0.70	-19.47
C[C@@H]([NH3+])CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943121	0	36	1.0	-61.41	310.68	-1.20	-62.61
NC(=[NH2+])NC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943122	0	30	1.0	-43.48	270.72	-0.03	-43.51
NC(=[NH2+])NC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943123	0	33	1.0	-40.59	291.76	0.47	-40.12
CCN1C(=O)C2=CC=C(C(=O)NC(=N)N)C=C2S1(=O)=O	REAL250004943124	0	32	0.0	-20.90	288.52	0.64	-20.26
CCN1C(=O)C2=CC=C(C(=O)NC(N)=[NH2+])C=C2S1(=O)=O	REAL250004943124	1	33	1.0	-49.38	288.75	0.47	-48.91
CC1=NOC(CCN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004943125	0	31	0.0	-14.09	286.10	1.22	-12.87
CC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004943126	0	28	0.0	-16.13	264.59	0.49	-15.64
CCN1C(=O)C2=CC=C(C3=NC(C)=NO3)C=C2S1(=O)=O	REAL250004943127	0	31	0.0	-11.19	285.64	1.21	-9.98
CCC1=NOC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=N1	REAL250004943128	0	31	0.0	-15.92	286.08	1.10	-14.82
O=C([O-])CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943129	0	29	-1.0	-55.45	280.17	0.49	-54.96
O=C([O-])CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943130	0	28	-1.0	-58.25	263.75	3.32	-54.93
O=C([O-])CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943131	0	29	-1.0	-55.45	280.17	0.49	-54.96
O=C([O-])CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943132	0	32	-1.0	-55.59	295.37	3.32	-52.27
O=C([O-])CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943133	0	34	-1.0	-57.17	306.74	4.88	-52.29
O=C([O-])CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943134	0	31	-1.0	-55.08	285.24	4.10	-50.98
O=C([O-])CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943135	0	28	-1.0	-58.25	263.75	3.32	-54.93
O=C([O-])CNC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943136	0	29	-1.0	-55.45	280.17	0.49	-54.96
O=C([O-])CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943137	0	32	-1.0	-55.59	295.37	3.32	-52.27
O=C([O-])CCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943138	0	34	-1.0	-57.17	306.74	4.88	-52.29
O=C([O-])CCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943139	0	31	-1.0	-55.08	285.24	4.10	-50.98
O=C([O-])CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004943140	0	25	-1.0	-59.55	234.73	2.77	-56.78
O=C([O-])CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004943141	0	25	-1.0	-59.55	234.73	2.77	-56.78
O=C([O-])CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004943142	0	31	-1.0	-58.54	276.72	4.11	-54.43
O=C([O-])CCCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004943143	0	34	-1.0	-58.19	298.23	4.92	-53.27
O=C([O-])CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004943144	0	24	-1.0	-60.51	231.71	1.57	-58.94
O=C([O-])CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004943145	0	24	-1.0	-60.51	231.71	1.57	-58.94
O=C([O-])CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004943146	0	30	-1.0	-59.26	274.35	2.90	-56.36
O=C([O-])CCCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004943147	0	33	-1.0	-56.19	295.85	3.68	-52.51
O=C([O-])CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004943148	0	27	-1.0	-58.03	258.55	1.42	-56.61
O=C([O-])CNC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004943149	0	28	-1.0	-55.54	274.97	-1.40	-56.94
O=C([O-])CCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004943150	0	33	-1.0	-57.64	301.55	2.98	-54.66
O=C([O-])CCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004943151	0	30	-1.0	-55.24	280.05	2.20	-53.04
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(C(=O)[O-])=C1	REAL250004943152	0	33	-1.0	-65.14	299.22	3.25	-61.89
CC1C(=O)N(C)S(=O)(=O)N1CCCC(=O)[O-]	REAL250004943153	0	29	-1.0	-51.52	257.26	1.01	-50.51
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=C(C(=O)[O-])C=C1	REAL250004943154	0	33	-1.0	-58.99	299.01	3.23	-55.76
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)NCC(=O)[O-]	REAL250004943155	0	30	-1.0	-49.25	272.98	-1.80	-51.05
CC1C(=O)N(C)S(=O)(=O)N1CC1=NC(C(=O)[O-])=CO1	REAL250004943156	0	29	-1.0	-54.77	273.03	-1.55	-56.32
CC1C(=O)N(C)S(=O)(=O)N1CCOCCC(=O)[O-]	REAL250004943157	0	33	-1.0	-53.62	292.60	1.10	-52.52
CC1C(=O)N(C)S(=O)(=O)N1CCCCCC(=O)[O-]	REAL250004943158	0	35	-1.0	-53.02	300.26	2.57	-50.45
CC1C(=O)N(C)S(=O)(=O)N1CCCCC(=O)[O-]	REAL250004943159	0	32	-1.0	-49.98	278.76	1.79	-48.19
CC1C(=O)N(C)S(=O)(=O)N1CC12CC(C(=O)[O-])(C1)C2	REAL250004943160	0	34	-1.0	-56.75	296.31	2.94	-53.81
O=C([O-])CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004943161	0	22	-1.0	-57.32	237.89	2.53	-54.79
O=C([O-])CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004943162	0	22	-1.0	-57.32	237.89	2.53	-54.79
O=C([O-])CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004943163	0	22	-1.0	-54.46	227.62	2.11	-52.35
O=C([O-])CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004943164	0	22	-1.0	-54.46	227.62	2.11	-52.35
O=C([O-])CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004943165	0	28	-1.0	-55.14	270.15	3.38	-51.76
O=C([O-])CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004943166	0	22	-1.0	-52.83	237.97	2.54	-50.29
O=C([O-])CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004943167	0	22	-1.0	-52.83	237.97	2.54	-50.29
O=C([O-])CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004943168	0	22	-1.0	-53.03	227.63	2.10	-50.93
O=C([O-])CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004943169	0	22	-1.0	-53.03	227.63	2.10	-50.93
O=C([O-])CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004943170	0	28	-1.0	-53.93	270.18	3.39	-50.54
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(=O)[O-])C2=O	REAL250004943171	0	25	-1.0	-53.98	248.47	2.74	-51.24
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(=O)[O-])C2=O	REAL250004943172	0	25	-1.0	-53.98	248.47	2.74	-51.24
CCC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004943173	0	31	0.0	-16.59	286.08	1.16	-15.43
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1=NOC(CO)=N1	REAL250004943174	0	29	0.0	-19.16	276.00	-2.96	-22.12
NCC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004943175	0	30	0.0	-17.13	280.55	-2.63	-19.76
[NH3+]CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004943175	1	31	1.0	-59.51	284.01	-2.22	-61.73
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CN=C2F)C=C1	REAL250004943176	0	30	-1.0	-52.04	285.10	1.82	-50.22
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=NN2C)C=C1	REAL250004943177	0	31	-1.0	-48.66	279.87	1.01	-47.65
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CN=CC(F)=C2)C=C1	REAL250004943178	0	30	-1.0	-48.16	280.21	1.74	-46.42
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CSC(C)=C2)C=C1	REAL250004943179	0	31	-1.0	-48.57	292.00	3.26	-45.31
CCN1N=CC=C1C1=CC=C(S(=O)(=O)[N-]C(C)=O)C=C1	REAL250004943180	0	34	-1.0	-48.18	299.03	1.80	-46.38
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CC=C2F)C=C1	REAL250004943181	0	31	-1.0	-50.60	290.15	3.68	-46.92
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CC(F)=C2)C=C1	REAL250004943182	0	31	-1.0	-49.40	285.19	3.52	-45.88
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(F)C=C2)C=C1	REAL250004943183	0	31	-1.0	-48.71	285.19	3.52	-45.19
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(F)N=C2)C=C1	REAL250004943184	0	30	-1.0	-50.07	280.21	1.63	-48.44
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=NC=C2)C=C1	REAL250004943185	0	30	-1.0	-49.21	274.00	1.70	-47.51
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CSC=C2)C=C1	REAL250004943186	0	28	-1.0	-48.46	270.14	2.46	-46.00
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CN(C)N=C2)C=C1	REAL250004943187	0	31	-1.0	-53.23	284.68	1.33	-51.90
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CS2)C=C1	REAL250004943188	0	28	-1.0	-48.30	271.94	2.65	-45.65
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CC=C2)C=C1	REAL250004943189	0	31	-1.0	-49.49	278.78	3.45	-46.04
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=NC=C2)C=C1	REAL250004943190	0	30	-1.0	-49.21	274.00	1.70	-47.51
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CC=C2C)C=C1	REAL250004943191	0	34	-1.0	-48.56	300.62	4.11	-44.45
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CC(C)=C2)C=C1	REAL250004943192	0	34	-1.0	-49.33	300.18	4.11	-45.22
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(C)C=C2)C=C1	REAL250004943193	0	34	-1.0	-49.34	300.17	4.12	-45.22
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CC(O)=C2)C=C1	REAL250004943194	0	32	-1.0	-50.64	289.80	0.59	-50.05
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CN=C2)C=C1	REAL250004943195	0	30	-1.0	-50.27	273.81	1.68	-48.59
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=C(C)ON=C2C)C=C1	REAL250004943196	0	33	-1.0	-47.40	304.74	2.58	-44.82
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CN=CC(F)=C2)C=C1	REAL250004943197	0	30	-1.0	-48.16	280.21	1.74	-46.42
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=C[NH+]=CC=C2N)C=C1	REAL250004943198	0	33	0.0	-71.04	293.93	0.37	-70.67
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=NNC(C)=C2)C=C1	REAL250004943199	0	31	-1.0	-51.08	285.38	0.63	-50.45
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CNN=C2)C=C1	REAL250004943200	0	28	-1.0	-52.66	261.73	0.02	-52.64
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(C)O2)C=C1	REAL250004943201	0	31	-1.0	-49.12	286.23	2.57	-46.55
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=NC(C)=C2)C=C1	REAL250004943202	0	33	-1.0	-49.14	295.59	2.32	-46.82
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=COC=C2)C=C1	REAL250004943203	0	28	-1.0	-50.66	263.53	1.63	-49.03
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CCOCC2)C=C1	REAL250004943204	0	33	-1.0	-48.52	293.44	1.54	-46.98
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC(C)=NN2C)C=C1	REAL250004943205	0	34	-1.0	-48.60	301.79	1.59	-47.01
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=NNC=C2)C=C1	REAL250004943206	0	28	-1.0	-51.89	263.45	0.07	-51.82
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=C(C)NN=C2C)C=C1	REAL250004943207	0	34	-1.0	-49.57	308.73	1.33	-48.24
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CN(C)N=C2C)C=C1	REAL250004943208	0	34	-1.0	-51.48	308.84	2.04	-49.44
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CN=CN=C2)C=C1	REAL250004943209	0	29	-1.0	-49.06	268.75	1.48	-47.58
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CC=C2O)C=C1	REAL250004943210	0	32	-1.0	-51.18	293.15	1.01	-50.17
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CNN=C2)C=C1	REAL250004943211	0	28	-1.0	-52.66	261.73	0.02	-52.64
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CC(N)=C2)C=C1	REAL250004943212	0	33	-1.0	-49.94	293.88	1.33	-48.61
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(O)C=C2)C=C1	REAL250004943213	0	32	-1.0	-50.42	289.76	0.60	-49.82
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(N)C=C2)C=C1	REAL250004943214	0	33	-1.0	-51.15	293.81	1.32	-49.83
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=C(C)N(C)N=C2)C=C1	REAL250004943215	0	34	-1.0	-51.32	306.83	1.95	-49.37
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=COC=C2)C=C1	REAL250004943216	0	28	-1.0	-50.66	263.53	1.63	-49.03
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(C)C=C2)C=C1	REAL250004943217	0	34	-1.0	-49.34	300.17	4.12	-45.22
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=C(C)C=CS2)C=C1	REAL250004943218	0	31	-1.0	-47.92	292.98	3.30	-44.62
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(F)S2)C=C1	REAL250004943219	0	28	-1.0	-47.32	278.34	2.80	-44.52
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CSC(C)=C2)C=C1	REAL250004943220	0	31	-1.0	-48.57	292.00	3.26	-45.31
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC(C)=CO2)C=C1	REAL250004943221	0	31	-1.0	-48.80	286.18	2.43	-46.37
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CN=C2)C=C1	REAL250004943222	0	30	-1.0	-50.27	273.81	1.68	-48.59
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=COC(C)=C2)C=C1	REAL250004943223	0	31	-1.0	-50.37	285.47	2.45	-47.92
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CC=N2)C=C1	REAL250004943224	0	30	-1.0	-51.40	276.21	1.93	-49.47
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CS2)C=C1	REAL250004943225	0	28	-1.0	-48.30	271.94	2.65	-45.65
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=NC=C2C)C=C1	REAL250004943226	0	33	-1.0	-48.08	296.03	2.35	-45.73
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CN=C(N)N=C2)C=C1	REAL250004943227	0	31	-1.0	-50.84	284.01	0.85	-49.99
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(C=O)O2)C=C1	REAL250004943228	0	30	-1.0	-48.58	288.00	1.58	-47.00
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(C)S2)C=C1	REAL250004943229	0	31	-1.0	-48.51	293.80	3.46	-45.05
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CSC(C)=N2)C=C1	REAL250004943230	0	30	-1.0	-50.41	289.03	1.46	-48.95
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CN=CC=C2C)C=C1	REAL250004943231	0	33	-1.0	-49.00	295.98	2.36	-46.64
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CN=CN2C)C=C1	REAL250004943232	0	31	-1.0	-51.45	279.33	2.59	-48.86
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CC(N)=C2)C=C1	REAL250004943233	0	33	-1.0	-49.94	293.88	1.33	-48.61
CC(C)=CC1=CC=C(S(=O)(=O)[N-]C(C)=O)C=C1	REAL250004943234	0	31	-1.0	-49.08	273.84	2.49	-46.59
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CSN=C2)C=C1	REAL250004943235	0	27	-1.0	-49.03	264.81	1.17	-47.86
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CN=CC=N2)C=C1	REAL250004943236	0	29	-1.0	-50.39	271.06	0.06	-50.33
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CNC=C2)C=C1	REAL250004943237	0	29	-1.0	-52.79	266.70	1.48	-51.31
CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C2CCOCC2)C=C1	REAL250004943238	0	36	-1.0	-49.50	306.14	1.99	-47.51
CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C2CCC2)C=C1	REAL250004943239	0	32	-1.0	-49.57	281.27	3.25	-46.32
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CC(O)=C2)C=C1	REAL250004943240	0	32	-1.0	-50.64	289.80	0.59	-50.05
CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C2CCCCC2)C=C1	REAL250004943241	0	38	-1.0	-48.86	315.25	4.37	-44.49
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=NN(C)C=C2)C=C1	REAL250004943242	0	31	-1.0	-52.82	286.40	1.39	-51.43
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(C)N=C2)C=C1	REAL250004943243	0	33	-1.0	-50.18	295.39	2.29	-47.89
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=C(C)C=CO2)C=C1	REAL250004943244	0	31	-1.0	-48.48	285.70	2.39	-46.09
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CCCCC2)C=C1	REAL250004943245	0	35	-1.0	-47.95	302.34	3.96	-43.99
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(O)C=C2)C=C1	REAL250004943246	0	32	-1.0	-50.42	289.76	0.60	-49.82
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CN=NN2C)C=C1	REAL250004943247	0	30	-1.0	-49.58	274.22	-0.16	-49.74
CCOC(=O)C=CC1=CC=C(S(=O)(=O)[N-]C(C)=O)C=C1	REAL250004943248	0	34	-1.0	-49.13	313.11	2.86	-46.27
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=C(C#N)OC=C2)C=C1	REAL250004943249	0	29	-1.0	-53.16	286.77	2.16	-51.00
CCN1C=CC(C2=CC=C(S(=O)(=O)[N-]C(C)=O)C=C2)=N1	REAL250004943250	0	34	-1.0	-52.82	307.92	2.25	-50.57
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=NN=C2)C=C1	REAL250004943251	0	29	-1.0	-50.50	268.97	0.64	-49.86
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=C(C)N(C)N=N2)C=C1	REAL250004943252	0	33	-1.0	-54.19	297.48	0.52	-53.67
COCC=CC1=CC=C(S(=O)(=O)[N-]C(C)=O)C=C1	REAL250004943253	0	32	-1.0	-50.17	290.74	1.04	-49.13
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(C#N)O2)C=C1	REAL250004943254	0	29	-1.0	-49.81	285.53	2.30	-47.51
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=C(C)C=NN2C)C=C1	REAL250004943255	0	34	-1.0	-47.72	303.40	1.74	-45.98
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(Cl)O2)C=C1	REAL250004943256	0	28	-1.0	-47.55	281.34	2.36	-45.19
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=NC=C2N)C=C1	REAL250004943257	0	32	-1.0	-48.06	290.59	-0.06	-48.12
CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C2CCOC2)C=C1	REAL250004943258	0	33	-1.0	-50.28	290.05	1.32	-48.96
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CN=C2N)C=C1	REAL250004943259	0	32	-1.0	-48.77	290.35	0.82	-47.95
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=C(C#N)C=CO2)C=C1	REAL250004943260	0	29	-1.0	-51.40	281.27	1.96	-49.44
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(F)C=C2)C=C1	REAL250004943261	0	31	-1.0	-48.71	285.19	3.52	-45.19
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CC(F)=C2)C=C1	REAL250004943262	0	31	-1.0	-49.40	285.19	3.52	-45.88
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=NC(F)=C2)C=C1	REAL250004943263	0	30	-1.0	-49.63	280.40	1.63	-48.00
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CC=C2)C=C1	REAL250004943264	0	31	-1.0	-49.49	278.78	3.45	-46.04
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(N)N=C2)C=C1	REAL250004943265	0	32	-1.0	-51.53	288.93	0.42	-51.11
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=C(N)[NH+]=C2)C=C1	REAL250004943265	1	33	0.0	-73.38	292.07	0.90	-72.48
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=C(C=O)OC=C2)C=C1	REAL250004943266	0	30	-1.0	-51.41	288.06	2.00	-49.41
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=NN(C)C=C2C)C=C1	REAL250004943267	0	34	-1.0	-52.28	305.40	1.89	-50.39
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CC=CN=C2C)C=C1	REAL250004943268	0	33	-1.0	-48.95	295.75	2.33	-46.62
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=NN(C)C=C2C)C=C1	REAL250004943269	0	34	-1.0	-52.28	305.40	1.89	-50.39
CC(=O)[N-]S(=O)(=O)C1=CC=C(C2=CN(C)N=N2)C=C1	REAL250004943270	0	30	-1.0	-55.46	280.62	0.16	-55.30
CCN1C(=O)C2=CC=C(C3=NN=C(C)O3)C=C2S1(=O)=O	REAL250004943271	0	31	0.0	-14.24	286.11	-1.49	-15.73
CC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004943272	0	28	0.0	-18.65	265.12	-2.19	-20.84
CCC1=NN=C(CN2C(=O)C3=CC=CC=C3S2(=O)=O)O1	REAL250004943273	0	31	0.0	-17.80	286.62	-1.43	-19.23
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCC1CC[NH2+]C1	REAL250004943274	0	39	1.0	-44.24	310.14	3.48	-40.76
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1C[NH2+]C1	REAL250004943275	0	30	1.0	-44.27	259.67	1.13	-43.14
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC[NH2+]CC1	REAL250004943276	0	36	1.0	-44.64	289.34	2.62	-42.02
NC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004943277	0	32	0.0	-12.96	288.12	2.73	-10.23
C[NH2+]CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943278	0	32	1.0	-45.03	275.79	1.86	-43.17
NCC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004943279	0	30	0.0	-17.13	280.55	-2.63	-19.76
[NH3+]CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004943279	1	31	1.0	-59.51	284.01	-2.22	-61.73
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CC[NH2+]CC1	REAL250004943280	0	39	1.0	-46.71	313.73	3.39	-43.32
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC[NH2+]CC1	REAL250004943281	0	36	1.0	-44.64	289.34	2.62	-42.02
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC[NH2+]C1	REAL250004943282	0	33	1.0	-45.99	271.75	1.94	-44.05
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1CC[NH2+]CC1	REAL250004943283	0	38	1.0	-46.04	308.89	0.37	-45.67
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CC[NH2+]C1	REAL250004943284	0	36	1.0	-45.49	298.00	2.77	-42.72
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCC[NH2+]C1	REAL250004943285	0	39	1.0	-46.16	313.72	3.38	-42.78
[NH3+]CCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943286	0	41	1.0	-49.95	340.04	3.11	-46.84
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC[NH2+]C1	REAL250004943287	0	36	1.0	-40.11	288.91	2.55	-37.56
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1C[NH2+]CCO1	REAL250004943288	0	34	1.0	-50.21	284.76	0.75	-49.46
C[C@@H]1C[NH2+]C[C@H]1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943289	0	36	1.0	-41.66	292.22	2.43	-39.23
[NH3+][C@@H]1CC[C@H](CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004943290	0	36	1.0	-51.74	291.91	1.97	-49.77
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC[NH2+]C1	REAL250004943291	0	39	1.0	-48.64	299.55	3.18	-45.46
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC[NH2+]C1CC1	REAL250004943292	0	36	1.0	-43.30	307.46	3.44	-39.86
NCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943293	0	27	0.0	-19.00	251.66	-0.89	-19.89
[NH3+]CC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943293	1	28	1.0	-56.32	254.96	-0.48	-56.80
CC1C[NH2+]CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004943294	0	39	1.0	-40.42	309.81	3.14	-37.28
CC1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C[NH2+]1	REAL250004943295	0	36	1.0	-39.52	292.19	2.53	-36.99
COC(=O)C(N)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943296	0	34	0.0	-14.71	304.88	0.50	-14.21
COC(=O)C([NH3+])CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943296	1	35	1.0	-52.70	306.02	0.81	-51.89
[NH3+]CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943297	0	33	1.0	-46.55	284.89	0.05	-46.50
[NH3+][C@H]1C[C@H](CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004943298	0	33	1.0	-47.70	278.80	1.20	-46.50
[NH3+][C@H]1C[C@@H](CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004943299	0	33	1.0	-50.70	280.22	1.19	-49.51
[NH3+]C1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004943300	0	33	1.0	-47.75	278.97	1.20	-46.55
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1C[NH2+]C1	REAL250004943301	0	30	1.0	-44.27	259.67	1.13	-43.14
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC[NH2+]CC1	REAL250004943302	0	36	1.0	-44.64	289.34	2.62	-42.02
NC1=CC=CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=C1	REAL250004943303	0	32	0.0	-12.96	288.12	2.73	-10.23
C[NH2+]CCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943304	0	32	1.0	-45.03	275.79	1.86	-43.17
NCC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004943305	0	30	0.0	-17.13	280.55	-2.63	-19.76
[NH3+]CC1=NC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)=NO1	REAL250004943305	1	31	1.0	-59.51	284.01	-2.22	-61.73
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CC[NH2+]CC1	REAL250004943306	0	39	1.0	-46.71	313.73	3.39	-43.32
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC[NH2+]CC1	REAL250004943307	0	36	1.0	-44.64	289.34	2.62	-42.02
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CC[NH2+]C1	REAL250004943308	0	33	1.0	-45.99	271.75	1.94	-44.05
O=C1C2=CC=CC=C2S(=O)(=O)N1CCN1CC[NH2+]CC1	REAL250004943309	0	38	1.0	-46.04	308.89	0.37	-45.67
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CC[NH2+]C1	REAL250004943310	0	36	1.0	-45.49	298.00	2.77	-42.72
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC1CCC[NH2+]C1	REAL250004943311	0	39	1.0	-46.16	313.72	3.38	-42.78
[NH3+]CCCCCCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943312	0	41	1.0	-49.95	340.04	3.11	-46.84
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCC[NH2+]C1	REAL250004943313	0	36	1.0	-40.11	288.91	2.55	-37.56
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1C[NH2+]CCO1	REAL250004943314	0	34	1.0	-50.21	284.76	0.75	-49.46
C[C@@H]1C[NH2+]C[C@H]1CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943315	0	36	1.0	-41.66	292.22	2.43	-39.23
[NH3+][C@@H]1CC[C@H](CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004943316	0	36	1.0	-51.74	291.91	1.97	-49.77
O=C1C2=CC=CC=C2S(=O)(=O)N1CC1CCCC[NH2+]C1	REAL250004943317	0	39	1.0	-48.64	299.55	3.18	-45.46
O=C1C2=CC=CC=C2S(=O)(=O)N1CCC[NH2+]C1CC1	REAL250004943318	0	36	1.0	-43.30	307.46	3.44	-39.86
NCC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943319	0	27	0.0	-19.00	251.66	-0.89	-19.89
[NH3+]CC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943319	1	28	1.0	-56.32	254.96	-0.48	-56.80
CC1C[NH2+]CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004943320	0	39	1.0	-40.42	309.81	3.14	-37.28
CC1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C[NH2+]1	REAL250004943321	0	36	1.0	-39.52	292.19	2.53	-36.99
COC(=O)C(N)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943322	0	34	0.0	-14.71	304.88	0.50	-14.21
COC(=O)C([NH3+])CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943322	1	35	1.0	-52.70	306.02	0.81	-51.89
[NH3+]CCOCCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250004943323	0	33	1.0	-46.55	284.89	0.05	-46.50
[NH3+][C@H]1C[C@H](CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004943324	0	33	1.0	-47.70	278.80	1.20	-46.50
[NH3+][C@H]1C[C@@H](CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004943325	0	33	1.0	-50.70	280.22	1.19	-49.51
[NH3+]C1CC(CN2C(=O)C3=CC=CC=C3S2(=O)=O)C1	REAL250004943326	0	33	1.0	-47.75	278.97	1.20	-46.55
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1C[NH2+]C1	REAL250004943327	0	33	1.0	-42.17	272.91	1.97	-40.20
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC[NH2+]CC1	REAL250004943328	0	39	1.0	-45.98	300.93	3.36	-42.62
C[NH2+]CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004943329	0	35	1.0	-45.64	288.76	2.66	-42.98
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC[NH2+]CC1	REAL250004943330	0	39	1.0	-45.98	300.93	3.36	-42.62
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CC[NH2+]C1	REAL250004943331	0	36	1.0	-40.09	285.86	2.85	-37.24
O=C1C2=CC=CC=C2CS(=O)(=O)N1CCC1CC[NH2+]C1	REAL250004943332	0	39	1.0	-44.24	310.14	3.48	-40.76
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1CCC[NH2+]C1	REAL250004943333	0	39	1.0	-38.04	300.22	3.34	-34.70
O=C1C2=CC=CC=C2CS(=O)(=O)N1CC1C[NH2+]CCO1	REAL250004943334	0	37	1.0	-49.59	296.35	2.28	-47.31
C[C@@H]1C[NH2+]C[C@H]1CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004943335	0	39	1.0	-42.94	304.08	3.20	-39.74
NCC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004943336	0	30	0.0	-20.70	264.39	-0.11	-20.81
[NH3+]CC(=O)CN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004943336	1	31	1.0	-53.96	267.69	0.30	-53.66
[NH3+]CCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004943337	0	32	1.0	-50.45	267.02	0.78	-49.67
CC1CC(CN2C(=O)C3=CC=CC=C3CS2(=O)=O)C[NH2+]1	REAL250004943338	0	39	1.0	-42.40	306.66	3.52	-38.88
[NH3+]CCOCCN1C(=O)C2=CC=CC=C2CS1(=O)=O	REAL250004943339	0	36	1.0	-49.47	296.54	1.26	-48.21
[NH3+][C@H]1C[C@H](CN2C(=O)C3=CC=CC=C3CS2(=O)=O)C1	REAL250004943340	0	36	1.0	-45.87	292.25	2.04	-43.83
[NH3+][C@H]1C[C@@H](CN2C(=O)C3=CC=CC=C3CS2(=O)=O)C1	REAL250004943341	0	36	1.0	-47.74	289.67	1.99	-45.75
COC1=CC2=C(C=C1OC)S(=O)(=O)N(CC[NH3+])C2=O	REAL250004943342	0	34	1.0	-53.17	291.21	-1.55	-54.72
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1C[NH2+]C1	REAL250004943343	0	32	1.0	-43.82	268.12	0.68	-43.14
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CC[NH2+]CC1	REAL250004943344	0	38	1.0	-44.87	298.36	1.97	-42.90
CC([NH3+])CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004943345	0	31	1.0	-40.37	256.66	-0.40	-40.77
C[NH2+]CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004943346	0	34	1.0	-44.34	286.39	1.45	-42.89
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CC[NH2+]CC1	REAL250004943347	0	38	1.0	-44.87	298.36	1.97	-42.90
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CC[NH2+]C1	REAL250004943348	0	35	1.0	-45.49	280.92	1.43	-44.06
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCC1CC[NH2+]C1	REAL250004943349	0	38	1.0	-45.34	308.12	2.24	-43.10
[NH3+]CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004943350	0	31	1.0	-49.21	264.65	-0.43	-49.64
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1CCC[NH2+]C1	REAL250004943351	0	38	1.0	-40.74	298.36	1.92	-38.82
O=C1NC2=CC=CC=C2S(=O)(=O)N1CC1C[NH2+]CCO1	REAL250004943352	0	36	1.0	-48.97	293.20	1.08	-47.89
C[C@@H]1C[NH2+]C[C@H]1CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004943353	0	38	1.0	-42.20	301.45	1.94	-40.26
[NH3+][C@@H]1CC[C@H](CN2C(=O)NC3=CC=CC=C3S2(=O)=O)C1	REAL250004943354	0	38	1.0	-47.88	301.37	1.21	-46.67
O=C1NC2=CC=CC=C2S(=O)(=O)N1CCC[NH2+]C1CC1	REAL250004943355	0	38	1.0	-42.46	318.07	3.02	-39.44
NCC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004943356	0	29	0.0	-18.93	262.17	-1.35	-20.28
[NH3+]CC(=O)CN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004943356	1	30	1.0	-55.06	265.47	-0.94	-56.00
[NH3+]CCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004943357	0	31	1.0	-49.21	264.65	-0.43	-49.64
CC1CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)C[NH2+]1	REAL250004943358	0	38	1.0	-39.80	301.67	2.03	-37.77
[NH3+]CCOCCN1C(=O)NC2=CC=CC=C2S1(=O)=O	REAL250004943359	0	35	1.0	-45.01	293.79	-0.05	-45.06
[NH3+][C@H]1C[C@H](CN2C(=O)NC3=CC=CC=C3S2(=O)=O)C1	REAL250004943360	0	35	1.0	-47.58	287.24	0.85	-46.73
[NH3+][C@H]1C[C@@H](CN2C(=O)NC3=CC=CC=C3S2(=O)=O)C1	REAL250004943361	0	35	1.0	-49.34	288.33	0.82	-48.52
[NH3+]C1CC(CN2C(=O)NC3=CC=CC=C3S2(=O)=O)C1	REAL250004943362	0	35	1.0	-47.52	287.45	0.78	-46.74
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1C[NH2+]C1	REAL250004943363	0	29	1.0	-47.61	254.52	-0.84	-48.45
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC[NH2+]CC1	REAL250004943364	0	35	1.0	-47.47	284.02	0.73	-46.74
NC1=CC=CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=C1	REAL250004943365	0	31	0.0	-14.05	282.92	0.85	-13.20
C[NH2+]CCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004943366	0	31	1.0	-47.62	270.59	-0.02	-47.64
NCC1=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NO1	REAL250004943367	0	29	0.0	-17.81	275.35	-4.52	-22.33
[NH3+]CC1=NC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)=NO1	REAL250004943367	1	30	1.0	-61.01	278.81	-4.11	-65.12
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1CC[NH2+]CC1	REAL250004943368	0	38	1.0	-48.36	308.53	1.50	-46.86
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC[NH2+]CC1	REAL250004943369	0	35	1.0	-47.47	284.02	0.73	-46.74
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CC[NH2+]C1	REAL250004943370	0	32	1.0	-49.04	268.04	0.07	-48.97
O=C1C2=CC=CN=C2S(=O)(=O)N1CCC1CC[NH2+]C1	REAL250004943371	0	35	1.0	-48.35	292.33	0.76	-47.59
[NH3+]CCCCCCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004943372	0	40	1.0	-51.31	334.84	1.22	-50.09
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCC[NH2+]C1	REAL250004943373	0	35	1.0	-49.62	284.19	0.70	-48.92
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1C[NH2+]CCO1	REAL250004943374	0	33	1.0	-52.20	279.09	-0.72	-52.92
C[C@@H]1C[NH2+]C[C@H]1CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004943375	0	35	1.0	-44.75	287.37	0.81	-43.94
O=C1C2=CC=CN=C2S(=O)(=O)N1CC1CCCC[NH2+]C1	REAL250004943376	0	38	1.0	-42.86	295.50	1.20	-41.66
NCC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004943377	0	26	0.0	-20.24	246.46	-2.77	-23.01
[NH3+]CC(=O)CN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004943377	1	27	1.0	-58.97	249.76	-2.38	-61.35
CC1C[NH2+]CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004943378	0	38	1.0	-50.42	305.01	1.30	-49.12
CC1CC(CN2C(=O)C3=CC=CN=C3S2(=O)=O)C[NH2+]1	REAL250004943379	0	35	1.0	-42.35	286.53	0.92	-41.43
COC(=O)C(N)CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004943380	0	33	0.0	-15.67	299.69	-1.38	-17.05
COC(=O)C([NH3+])CCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004943380	1	34	1.0	-56.24	300.83	-1.07	-57.31
[NH3+]CCOCCN1C(=O)C2=CC=CN=C2S1(=O)=O	REAL250004943381	0	32	1.0	-49.41	280.10	-2.21	-51.62
[NH3+][C@H]1C[C@H](CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004943382	0	32	1.0	-52.42	270.67	-0.78	-53.20
[NH3+][C@H]1C[C@@H](CN2C(=O)C3=CC=CN=C3S2(=O)=O)C1	REAL250004943383	0	32	1.0	-52.35	274.92	-0.72	-53.07
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N1CC[NH2+]CC1	REAL250004943384	0	38	1.0	-61.33	302.05	-1.10	-62.43
CC1C(=O)N(C)S(=O)(=O)N1CC(=O)N1CCNCC1	REAL250004943384	1	37	0.0	-16.91	299.05	-2.44	-19.35
CC1C(=O)N(C)S(=O)(=O)N1CC1CC[NH2+]CC1	REAL250004943385	0	37	1.0	-50.70	286.76	0.39	-50.31
CC1C(=O)N(C)S(=O)(=O)N1CC1=CC=CC(N)=C1	REAL250004943386	0	33	0.0	-11.80	285.82	0.56	-11.24
CC1C(=O)N(C)S(=O)(=O)N1CC1=NOC(CN)=N1	REAL250004943387	0	31	0.0	-14.09	278.15	-4.81	-18.90
CC1C(=O)N(C)S(=O)(=O)N1CC1=NOC(C[NH3+])=N1	REAL250004943387	1	32	1.0	-56.42	281.62	-4.40	-60.82
CC1C(=O)N(C)S(=O)(=O)N1CCC1CC[NH2+]CC1	REAL250004943388	0	40	1.0	-47.93	310.82	1.22	-46.71
CC1C(=O)N(C)S(=O)(=O)N1CC1CC[NH2+]CC1	REAL250004943389	0	37	1.0	-50.70	286.76	0.39	-50.31
CC1C(=O)N(C)S(=O)(=O)N1CCC1CC[NH2+]C1	REAL250004943390	0	37	1.0	-47.74	291.21	0.44	-47.30
CC1C(=O)N(C)S(=O)(=O)N1CCCCCCC[NH3+]	REAL250004943391	0	42	1.0	-50.38	333.55	0.80	-49.58
CC1C(=O)N(C)S(=O)(=O)N1C[C@H]1CC[C@H](C[NH3+])CC1	REAL250004943392	0	43	1.0	-53.44	325.80	0.79	-52.65
CC1C(=O)N(C)S(=O)(=O)N1CC1CCC[NH2+]C1	REAL250004943393	0	37	1.0	-50.22	286.50	0.36	-49.86
CC1C(=O)N(C)S(=O)(=O)N1CC1C[NH2+]CCO1	REAL250004943394	0	35	1.0	-56.04	277.83	-0.95	-56.99
CC1C(=O)N(C)S(=O)(=O)N1C[C@@H]1C[NH2+]C[C@H]1C	REAL250004943395	0	37	1.0	-53.24	291.63	0.18	-53.06
CC1C(=O)N(C)S(=O)(=O)N1CC1CCCC[NH2+]C1	REAL250004943396	0	40	1.0	-45.62	301.43	1.35	-44.27
CC1C(=O)N(C)S(=O)(=O)N1CCC1CCC[NH2+]CC1	REAL250004943397	0	43	1.0	-48.68	322.11	1.59	-47.09
CC1C(=O)N(C)S(=O)(=O)N1CC1C[NH2+]CC(C)C1	REAL250004943398	0	40	1.0	-51.04	300.98	0.97	-50.07
CC1CC(CN2C(C)C(=O)N(C)S2(=O)=O)C[NH2+]1	REAL250004943399	0	37	1.0	-50.87	291.22	0.26	-50.61
CC(C)[C@H]([NH3+])C(=O)OCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004943400	0	39	1.0	-47.79	311.23	-0.45	-48.24
CC(C)[C@H](N)C(=O)OCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004943400	1	38	0.0	-12.60	312.63	-0.79	-13.39
COC(=O)C(N)CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004943401	0	35	0.0	-14.50	298.40	-1.81	-16.31
COC(=O)C([NH3+])CCN1C(C)C(=O)N(C)S1(=O)=O	REAL250004943401	1	36	1.0	-63.23	299.53	-1.49	-64.72
CC1C(=O)N(C)S(=O)(=O)N1CCOCC[NH3+]	REAL250004943402	0	34	1.0	-46.32	282.12	-2.16	-48.48
O=C1C2=CC=CC(Cl)=C2S(=O)(=O)N1CC1C[NH2+]C1	REAL250004943403	0	30	1.0	-45.42	276.34	1.62	-43.80
[NH3+]CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004943404	0	26	1.0	-50.75	249.23	-0.28	-51.03
CC([NH3+])CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004943405	0	29	1.0	-40.17	262.24	1.28	-38.89
C[NH2+]CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004943406	0	32	1.0	-45.44	292.46	2.36	-43.08
[NH3+]CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004943407	0	29	1.0	-50.32	270.72	0.48	-49.84
NCC(=O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004943408	0	27	0.0	-18.43	268.34	-0.39	-18.82
[NH3+]CC(=O)CN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004943408	1	28	1.0	-56.71	271.64	0.01	-56.70
[NH3+]CCCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004943409	0	29	1.0	-50.32	270.72	0.48	-49.84
[NH3+]CCN1C(=O)C2=CC=CC(Cl)=C2S1(=O)=O	REAL250004943410	0	26	1.0	-50.75	249.23	-0.28	-51.03
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1C[NH2+]C1	REAL250004943411	0	30	1.0	-45.77	266.27	1.21	-44.56
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC[NH2+]CC1	REAL250004943412	0	36	1.0	-44.22	295.61	2.69	-41.53
CC([NH3+])CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004943413	0	29	1.0	-42.42	251.99	0.84	-41.58
C[NH2+]CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004943414	0	32	1.0	-45.22	282.19	1.93	-43.29
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC[NH2+]CC1	REAL250004943415	0	36	1.0	-44.22	295.61	2.69	-41.53
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CC[NH2+]C1	REAL250004943416	0	33	1.0	-45.99	278.15	2.01	-43.98
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC1CC[NH2+]C1	REAL250004943417	0	36	1.0	-46.72	303.93	2.72	-44.00
[NH3+]CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004943418	0	29	1.0	-50.05	260.45	0.05	-50.00
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CC1CCC[NH2+]C1	REAL250004943419	0	36	1.0	-40.18	295.31	2.62	-37.56
C[C@@H]1C[NH2+]C[C@H]1CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004943420	0	36	1.0	-44.15	299.68	2.79	-41.36
[NH3+][C@@H]1CC[C@H](CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004943421	0	36	1.0	-50.80	298.69	1.77	-49.03
O=C1C2=CC(F)=CC=C2S(=O)(=O)N1CCC[NH2+]C1CC1	REAL250004943422	0	36	1.0	-43.53	313.86	3.51	-40.02
NCC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004943423	0	27	0.0	-17.10	258.06	-0.82	-17.92
[NH3+]CC(=O)CN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004943423	1	28	1.0	-56.28	261.36	-0.41	-56.69
[NH3+]CCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004943424	0	29	1.0	-50.05	260.45	0.05	-50.00
CC1CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C[NH2+]1	REAL250004943425	0	36	1.0	-39.53	298.61	2.61	-36.92
[NH3+]CCOCCN1C(=O)C2=CC(F)=CC=C2S1(=O)=O	REAL250004943426	0	33	1.0	-47.07	291.30	0.12	-46.95
[NH3+][C@H]1C[C@H](CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004943427	0	33	1.0	-48.85	282.25	1.17	-47.68
[NH3+][C@H]1C[C@@H](CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004943428	0	33	1.0	-48.76	286.52	1.24	-47.52
[NH3+]C1CC(CN2C(=O)C3=CC(F)=CC=C3S2(=O)=O)C1	REAL250004943429	0	33	1.0	-47.69	285.54	1.28	-46.41
O=C1C2=CC=C(Cl)C=C2S(=O)(=O)N1CC1C[NH2+]C1	REAL250004943430	0	30	1.0	-44.72	276.62	1.65	-43.07
[NH3+]CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004943431	0	26	1.0	-50.41	249.31	-0.26	-50.67
CC([NH3+])CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004943432	0	29	1.0	-41.64	263.66	0.73	-40.91
C[NH2+]CCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004943433	0	32	1.0	-44.61	292.56	2.38	-42.23
[NH3+]CCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004943434	0	29	1.0	-49.40	270.81	0.50	-48.90
NCC(=O)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004943435	0	27	0.0	-16.15	268.42	-0.39	-16.54
[NH3+]CC(=O)CN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004943435	1	28	1.0	-55.64	271.72	0.01	-55.63
[NH3+]CCCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004943436	0	29	1.0	-49.40	270.81	0.50	-48.90
[NH3+]CCN1C(=O)C2=CC=C(Cl)C=C2S1(=O)=O	REAL250004943437	0	26	1.0	-50.41	249.31	-0.26	-50.67
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1C[NH2+]C1	REAL250004943438	0	30	1.0	-45.11	266.29	1.21	-43.90
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC[NH2+]CC1	REAL250004943439	0	36	1.0	-44.36	295.81	2.69	-41.67
CC([NH3+])CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004943440	0	29	1.0	-42.05	253.31	0.29	-41.76
C[NH2+]CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004943441	0	32	1.0	-44.88	282.22	1.93	-42.95
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC[NH2+]CC1	REAL250004943442	0	36	1.0	-44.36	295.81	2.69	-41.67
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CC[NH2+]C1	REAL250004943443	0	33	1.0	-46.05	278.18	2.01	-44.04
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC1CC[NH2+]C1	REAL250004943444	0	36	1.0	-45.83	303.95	2.72	-43.11
[NH3+]CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004943445	0	29	1.0	-49.74	260.48	0.06	-49.68
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CC1CCC[NH2+]C1	REAL250004943446	0	36	1.0	-40.75	295.33	2.62	-38.13
C[C@@H]1C[NH2+]C[C@H]1CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004943447	0	36	1.0	-42.90	299.01	2.78	-40.12
[NH3+][C@@H]1CC[C@H](CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004943448	0	36	1.0	-50.71	298.32	2.04	-48.67
O=C1C2=CC=C(F)C=C2S(=O)(=O)N1CCC[NH2+]C1CC1	REAL250004943449	0	36	1.0	-43.30	313.88	3.51	-39.79
NCC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004943450	0	27	0.0	-16.38	258.08	-0.83	-17.21
[NH3+]CC(=O)CN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004943450	1	28	1.0	-55.99	261.38	-0.42	-56.41
[NH3+]CCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004943451	0	29	1.0	-49.74	260.48	0.06	-49.68
CC1CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C[NH2+]1	REAL250004943452	0	36	1.0	-40.44	298.03	2.87	-37.57
[NH3+]CCOCCN1C(=O)C2=CC=C(F)C=C2S1(=O)=O	REAL250004943453	0	33	1.0	-46.02	291.78	-0.29	-46.31
[NH3+][C@H]1C[C@H](CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004943454	0	33	1.0	-47.35	285.24	1.28	-46.07
[NH3+][C@H]1C[C@@H](CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004943455	0	33	1.0	-49.81	286.67	1.26	-48.55
[NH3+]C1CC(CN2C(=O)C3=CC=C(F)C=C3S2(=O)=O)C1	REAL250004943456	0	33	1.0	-47.39	285.42	1.27	-46.12
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1C[NH2+]C1)C2=O	REAL250004943457	0	33	1.0	-43.80	286.95	1.84	-41.96
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC[NH3+])C2=O	REAL250004943458	0	29	1.0	-50.17	259.80	-0.07	-50.24
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(C)[NH3+])C2=O	REAL250004943459	0	32	1.0	-41.21	272.82	1.48	-39.73
C[NH2+]CCCN1C(=O)C2=CC(F)=CC(C)=C2S1(=O)=O	REAL250004943460	0	35	1.0	-44.40	303.04	2.57	-41.83
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CC[NH2+]C1)C2=O	REAL250004943461	0	36	1.0	-45.28	299.01	2.64	-42.64
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC[NH3+])C2=O	REAL250004943462	0	32	1.0	-49.30	281.30	0.69	-48.61
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(=O)CN)C2=O	REAL250004943463	0	30	0.0	-16.39	278.92	-0.18	-16.57
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC(=O)C[NH3+])C2=O	REAL250004943463	1	31	1.0	-55.68	282.22	0.22	-55.46
CC1=CC(F)=CC2=C1S(=O)(=O)N(CCC[NH3+])C2=O	REAL250004943464	0	32	1.0	-49.30	281.30	0.69	-48.61
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC[NH3+])C2=O	REAL250004943465	0	29	1.0	-50.17	259.80	-0.07	-50.24
CC1=CC(F)=CC2=C1S(=O)(=O)N(C[C@H]1C[C@H]([NH3+])C1)C2=O	REAL250004943466	0	36	1.0	-48.21	303.06	1.82	-46.39
CC1=CC(F)=CC2=C1S(=O)(=O)N(C[C@H]1C[C@@H]([NH3+])C1)C2=O	REAL250004943467	0	36	1.0	-49.93	307.49	1.90	-48.03
CC1=CC(F)=CC2=C1S(=O)(=O)N(CC1CC([NH3+])C1)C2=O	REAL250004943468	0	36	1.0	-46.79	306.23	1.91	-44.88
CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004943469	0	34	0.0	-40.73	268.57	-2.78	-43.51
CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1CCCCC1	REAL250004943470	0	39	0.0	-41.55	302.35	0.31	-41.24
CC1=C(C(=O)[N-]S(C)(=O)=O)N=C(C(C)[NH3+])S1	REAL250004943471	0	29	0.0	-71.97	269.16	-3.07	-75.04
CC1=C(C(=O)[N-]S(C)(=O)=O)N=C(C(C)N)S1	REAL250004943471	1	28	-1.0	-53.95	266.17	-3.46	-57.41
CO[C@]1(C(F)(F)F)C[NH2+][C@H](C(=O)[N-]S(C)(=O)=O)C1	REAL250004943472	0	31	0.0	-41.46	269.57	-2.49	-43.95
COC1=CC=C(F)C2=C1CC(C(=O)[N-]S(C)(=O)=O)N2	REAL250004943473	0	31	-1.0	-55.08	281.30	-1.16	-56.24
COC1=CC=CC2=C1CCC2(N)C(=O)[N-]S(C)(=O)=O	REAL250004943474	0	34	-1.0	-50.19	293.21	-1.42	-51.61
CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCCC2	REAL250004943475	0	37	0.0	-59.50	280.46	0.05	-59.45
CS(=O)(=O)[N-]C(=O)C1CC(C2=CC=CC=C2)C[NH2+]1	REAL250004943476	0	34	0.0	-41.71	286.96	1.12	-40.59
COCC1(C(=O)[N-]S(C)(=O)=O)CCC[NH2+]C1	REAL250004943477	0	34	0.0	-45.57	271.72	-1.53	-47.10
CS(=O)(=O)[N-]C(=O)C1=CSC(N2CC[NH2+]CC2)=N1	REAL250004943478	0	32	0.0	-84.07	286.72	-2.57	-86.64
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(C)(=O)=O	REAL250004943479	0	32	0.0	-46.84	277.37	-2.07	-48.91
CS(=O)(=O)[N-]C(=O)C1=CC=C2OCC[NH2+]CC2=C1	REAL250004943480	0	32	0.0	-69.56	273.57	-0.57	-70.13
CS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2[NH2+]1	REAL250004943481	0	37	0.0	-43.72	282.28	0.62	-43.10
CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)C=CN2CCC[NH3+]	REAL250004943482	0	37	0.0	-94.98	321.02	1.36	-93.62
CS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]CC2)=NO1	REAL250004943483	0	33	0.0	-72.73	283.38	-0.73	-73.46
CS(=O)(=O)[N-]C(=O)CC1CNC2=CC=CC=C21	REAL250004943484	0	30	-1.0	-45.97	264.17	0.16	-45.81
CCOC1=CC=CC=C1[C@@H]([NH3+])CC(=O)[N-]S(C)(=O)=O	REAL250004943485	0	37	0.0	-41.88	309.63	-0.29	-42.17
CCOC1=CC=CC=C1[C@H]([NH3+])CC(=O)[N-]S(C)(=O)=O	REAL250004943486	0	37	0.0	-41.72	309.75	-0.31	-42.03
CS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004943487	0	30	0.0	-81.78	261.53	-1.29	-83.07
CS(=O)(=O)[N-]C(=O)C1=CC=C2CCNCC2=N1	REAL250004943487	1	29	-1.0	-53.65	258.36	-2.68	-56.33
CCCCCCCCC(N)C(=O)[N-]S(C)(=O)=O	REAL250004943488	0	40	-1.0	-46.95	330.22	0.63	-46.32
CCCCCCCCC([NH3+])C(=O)[N-]S(C)(=O)=O	REAL250004943488	1	41	0.0	-44.24	333.31	0.96	-43.28
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(C)(=O)=O	REAL250004943489	0	29	-1.0	-45.58	271.51	-2.40	-47.98
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(C)(=O)=O	REAL250004943489	1	30	0.0	-37.62	272.22	-2.06	-39.68
CS(=O)(=O)[N-]C(=O)CCCCC1CC[NH2+]CC1	REAL250004943490	0	39	0.0	-72.21	310.48	1.28	-70.93
CS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004943491	0	31	0.0	-90.06	268.70	-0.26	-90.32
COCC1(C(=O)[N-]S(C)(=O)=O)CC[NH2+]CC1	REAL250004943492	0	34	0.0	-54.91	271.74	-1.79	-56.70
CC(C)(C(=O)[N-]S(C)(=O)=O)C([NH3+])C1=CC=CC=C1	REAL250004943493	0	36	0.0	-36.98	287.10	0.25	-36.73
CC1=CC(C([NH3+])CC(=O)[N-]S(C)(=O)=O)=CC(Cl)=N1	REAL250004943494	0	32	0.0	-43.33	293.63	-1.36	-44.69
CS(=O)(=O)[N-]C(=O)C1=CN(CC2CCC[NH2+]2)N=N1	REAL250004943495	0	33	0.0	-65.02	285.91	-1.88	-66.90
CS(=O)(=O)[N-]C(=O)CN1CCCCC([NH3+])C1=O	REAL250004943496	0	34	0.0	-63.99	281.12	-2.45	-66.44
CS(=O)(=O)[N-]C(=O)C1CC2C[NH2+]CC(C1)C2=O	REAL250004943497	0	33	0.0	-68.23	262.65	-0.87	-69.10
C[N@@H+](CC1=CC=CC=C1)CC(N)C(=O)[N-]S(C)(=O)=O	REAL250004943498	0	38	0.0	-45.34	315.84	0.26	-45.08
C[N@H+](CC1=CC=CC=C1)CC(N)C(=O)[N-]S(C)(=O)=O	REAL250004943498	1	38	0.0	-45.34	315.87	0.26	-45.08
CS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC(C[NH3+])C2=C1	REAL250004943499	0	37	0.0	-74.93	300.95	0.86	-74.07
CC(C)C([NH3+])C(=O)NCCC(=O)[N-]S(C)(=O)=O	REAL250004943500	0	36	0.0	-72.20	300.28	-3.46	-75.66
CS(=O)(=O)[N-]C(=O)C1=CN(C2CCC[NH2+]C2)N=C1	REAL250004943501	0	34	0.0	-75.47	288.91	-0.92	-76.39
CS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC[NH2+]1	REAL250004943502	0	34	0.0	-67.56	289.54	-3.14	-70.70
CS(=O)(=O)[N-]C(=O)CN(CC[NH3+])CC1=CC=CC=C1	REAL250004943503	0	38	0.0	-58.55	317.05	-1.52	-60.07
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004943504	0	33	0.0	-46.38	279.92	1.10	-45.28
CS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004943505	0	31	0.0	-67.62	268.98	-2.54	-70.16
CS(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004943505	1	31	0.0	-85.09	269.84	-2.37	-87.46
CS(=O)(=O)[N-]C(=O)CCC([NH3+])CC1CCCCC1	REAL250004943506	0	42	0.0	-64.38	324.50	1.00	-63.38
CS(=O)(=O)[N-]C(=O)C1(S(C)(=O)=O)CC[NH2+]CC1	REAL250004943507	0	33	0.0	-51.39	276.30	-4.38	-55.77
CS(=O)(=O)[N-]C(=O)C1=CN(CCCC[NH3+])N=N1	REAL250004943508	0	32	0.0	-83.99	287.86	-3.45	-87.44
CS(=O)(=O)[N-]C(=O)CC1CNCCS1(=O)=O	REAL250004943509	0	29	-1.0	-60.56	258.35	-5.05	-65.61
COC1=CC=CC(NCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004943510	0	30	-1.0	-46.66	269.25	-1.26	-47.92
CS(=O)(=O)[N-]C(=O)C1=CN(C2CCC[NH2+]CC2)N=N1	REAL250004943511	0	36	0.0	-82.63	297.68	-1.96	-84.59
CS(=O)(=O)[N-]C(=O)C1CNCCS1(=O)=O	REAL250004943512	0	26	-1.0	-60.53	242.45	-6.16	-66.69
CS(=O)(=O)[N-]C(=O)C1=CN=NN1C1CC[NH2+]CC1	REAL250004943513	0	33	0.0	-72.53	280.05	-1.58	-74.11
CC1=CC=CC2=C1CC(C(=O)[N-]S(C)(=O)=O)N2	REAL250004943514	0	30	-1.0	-48.97	265.78	0.35	-48.62
CS(=O)(=O)[N-]C(=O)CC1=CC=CC2=C1CC[NH2+]C2	REAL250004943515	0	34	0.0	-64.88	283.71	1.10	-63.78
CS(=O)(=O)[N-]C(=O)C1=C(C2CC[NH2+]CC2)OC=N1	REAL250004943516	0	33	0.0	-71.93	281.11	-3.33	-75.26
CS(=O)(=O)[N-]C(=O)C1NCCC2=CC(C#N)=CC=C21	REAL250004943517	0	31	-1.0	-46.01	278.79	-0.09	-46.10
CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC(C#N)=CC=C21	REAL250004943517	1	32	0.0	-46.06	280.40	1.61	-44.45
COCC1(C(=O)[N-]S(C)(=O)=O)C[NH2+]CCO1	REAL250004943518	0	32	0.0	-48.07	266.01	-3.87	-51.94
COCC1(C(=O)[N-]S(C)(=O)=O)CNCCO1	REAL250004943518	1	31	-1.0	-47.37	262.94	-5.23	-52.60
CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC1S(C)(=O)=O	REAL250004943519	0	30	0.0	-43.44	273.83	-5.62	-49.06
CS(=O)(=O)[N-]C(=O)C1=CN2C=C(C[NH3+])C=CC2=N1	REAL250004943520	0	30	0.0	-99.80	273.98	-1.11	-100.91
CS(=O)(=O)[N-]C(=O)C1CCCCC12CC[NH2+]CC2	REAL250004943521	0	40	0.0	-52.63	286.84	0.65	-51.98
CC([NH3+])C1(C(=O)[N-]S(C)(=O)=O)CCOCC1	REAL250004943522	0	34	0.0	-39.73	254.86	-2.16	-41.89
CS(=O)(=O)[N-]C(=O)C1=C2N=CC(CC[NH3+])=CN2N=C1	REAL250004943523	0	32	0.0	-101.63	290.57	-1.81	-103.44
C[NH2+]CCOC1=CC=CC=C1C(=O)[N-]S(C)(=O)=O	REAL250004943524	0	34	0.0	-57.01	294.08	1.21	-55.80
CS(=O)(=O)[N-]C(=O)[C@]1(C2=CC=CC=C2)C[C@@H]([NH3+])C1	REAL250004943525	0	34	0.0	-63.58	283.54	0.45	-63.13
CC1=CC(F)=C2CC(C(=O)[N-]S(C)(=O)=O)NC2=C1	REAL250004943526	0	30	-1.0	-48.14	273.15	0.43	-47.71
CS(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004943527	0	32	0.0	-57.02	267.15	-0.84	-57.86
CS(=O)(=O)[N-]C(=O)CC1CS(=O)(=O)C2C[NH2+]CC12	REAL250004943528	0	34	0.0	-82.95	287.57	-3.94	-86.89
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC[NH2+]C2	REAL250004943529	0	32	0.0	-77.52	271.52	0.51	-77.01
CS(=O)(=O)[N-]C(=O)COC1=CC=C(CCC[NH3+])C=C1	REAL250004943530	0	37	0.0	-85.08	319.62	0.54	-84.54
CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2CCCCC21	REAL250004943531	0	37	0.0	-43.16	276.42	1.07	-42.09
CS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCCCCC1	REAL250004943532	0	39	0.0	-53.25	289.05	0.34	-52.91
CS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)C([NH3+])CCC2=C1	REAL250004943533	0	35	0.0	-80.96	296.92	-1.98	-82.94
CS(=O)(=O)[N-]C(=O)C1NCCOC2=CC=CC=C21	REAL250004943534	0	31	-1.0	-49.46	262.53	-1.79	-51.25
CS(=O)(=O)[N-]C(=O)C1[NH2+]CCOC2=CC=CC=C21	REAL250004943534	1	32	0.0	-38.83	268.57	-0.49	-39.32
CS(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004943535	0	31	0.0	-82.09	268.02	-2.91	-85.00
CS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004943536	0	30	-1.0	-48.36	263.13	-0.68	-49.04
CS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004943536	1	31	0.0	-39.10	265.46	0.67	-38.43
CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004943537	0	33	0.0	-42.04	281.26	0.13	-41.91
CS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CNC2=CC=CC=C12	REAL250004943538	0	33	-1.0	-51.09	293.53	-1.04	-52.13
CS(=O)(=O)[N-]C(=O)C1(N2C=CC=N2)CC[NH2+]CC1	REAL250004943539	0	34	0.0	-62.34	279.88	-0.71	-63.05
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1N	REAL250004943540	0	29	-1.0	-48.15	260.24	0.98	-47.17
C[C@H](OCC1=CC=CC=C1)[C@@H](N)C(=O)[N-]S(C)(=O)=O	REAL250004943541	0	36	-1.0	-50.12	315.62	-0.82	-50.94
CS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC2=CC=CC=C12	REAL250004943542	0	33	-1.0	-48.18	294.21	-0.95	-49.13
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC[NH2+]CC1	REAL250004943543	0	37	0.0	-52.11	291.66	1.72	-50.39
CS(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004943544	0	30	-1.0	-50.97	258.99	-0.34	-51.31
CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004943544	1	31	0.0	-41.84	259.58	1.22	-40.62
CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC[NH2+]CC2)O1	REAL250004943545	0	33	0.0	-78.92	285.75	-2.84	-81.76
CS(=O)(=O)[N-]C(=O)C1=CN(C2CC[NH2+]CC2)N=N1	REAL250004943546	0	33	0.0	-82.04	283.90	-2.40	-84.44
CS(=O)(=O)[N-]C(=O)C1=CC=CN1C1CC[NH2+]CC1	REAL250004943547	0	35	0.0	-82.86	288.76	1.38	-81.48
CC1=C(C(=O)[N-]S(C)(=O)=O)N=NN1C1CC[NH2+]CC1	REAL250004943548	0	36	0.0	-83.45	301.86	-1.73	-85.18
CS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004943549	0	33	0.0	-64.55	282.38	0.09	-64.46
CS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL250004943550	0	27	0.0	-50.61	243.32	-1.46	-52.07
CS(=O)(=O)[N-]C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004943551	0	30	-1.0	-47.75	263.88	-0.70	-48.45
COC1=CC=CC=C1C(N)C(=O)[N-]S(C)(=O)=O	REAL250004943552	0	30	-1.0	-51.80	266.97	-2.39	-54.19
CS(=O)(=O)CC[C@H](N)C(=O)[N-]S(C)(=O)=O	REAL250004943553	0	28	-1.0	-55.33	266.82	-6.48	-61.81
CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004943554	0	33	0.0	-42.06	281.29	0.12	-41.94
CS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC(Cl)=C1	REAL250004943555	0	26	-1.0	-43.46	255.95	-1.30	-44.76
CCOC1CC(N)(C(=O)[N-]S(C)(=O)=O)C1(C)C	REAL250004943556	0	36	-1.0	-46.94	292.64	-1.92	-48.86
COC1=CC(N)=C(Cl)C=C1C(=O)[N-]S(C)(=O)=O	REAL250004943557	0	27	-1.0	-55.08	261.09	-0.57	-55.65
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004943558	0	30	-1.0	-53.72	256.90	0.47	-53.25
CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004943559	0	31	0.0	-58.87	259.52	0.89	-57.98
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(C)(=O)=O	REAL250004943560	0	33	0.0	-60.73	278.09	-4.62	-65.35
CS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004943561	0	33	0.0	-42.03	281.26	0.13	-41.90
CC(C(=O)[N-]S(C)(=O)=O)C([NH3+])C1=CC=CC=C1	REAL250004943562	0	33	0.0	-37.67	276.83	-0.13	-37.80
CS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004943563	0	31	0.0	-77.87	265.45	0.64	-77.23
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004943564	0	31	0.0	-69.73	259.85	0.58	-69.15
CS(=O)(=O)[N-]C(=O)C1=NOC2(C1)CCC[NH2+]C2	REAL250004943565	0	32	0.0	-68.75	271.72	-2.15	-70.90
CS(=O)(=O)[N-]C(=O)C1=CSC(C2CC[NH2+]CC2)=N1	REAL250004943566	0	33	0.0	-85.60	292.85	-1.10	-86.70
CS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004943567	0	31	0.0	-37.54	266.90	0.53	-37.01
COC1=CC=CC(CC(N)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004943568	0	33	-1.0	-46.32	292.47	-1.71	-48.03
CS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC(C(F)(F)F)=C1	REAL250004943569	0	29	-1.0	-45.55	277.93	-0.81	-46.36
CS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(C(F)(F)F)C=C1	REAL250004943570	0	29	-1.0	-44.95	277.96	-0.80	-45.75
COC1=CC=CC(C(N)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004943571	0	30	-1.0	-49.43	268.71	-2.51	-51.94
CS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(F)C=C1F	REAL250004943572	0	26	-1.0	-46.00	250.60	-1.66	-47.66
CS(=O)(=O)[N-]C(=O)C1=CC2=C(CC[NH2+]C2)S1	REAL250004943573	0	28	0.0	-78.18	257.51	-0.26	-78.44
CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC1CC[NH2+]CC1	REAL250004943574	0	40	0.0	-63.88	318.38	2.63	-61.25
CS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1Cl	REAL250004943575	0	26	-1.0	-49.01	253.86	-0.49	-49.50
CS(=O)(=O)[N-]C(=O)C1=CC=NC(N2CC[NH2+]CC2)=C1	REAL250004943576	0	35	0.0	-73.13	294.03	-1.18	-74.31
CS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC[NH2+]C1	REAL250004943577	0	34	0.0	-60.96	280.55	0.99	-59.97
CS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004943578	0	34	0.0	-60.91	282.93	-0.66	-61.57
CS(=O)(=O)[N-]C(=O)C(N)CC1=CC2=CC=CC=C2O1	REAL250004943579	0	32	-1.0	-45.85	291.21	-0.52	-46.37
CS(=O)(=O)[N-]C(=O)C(N)C1(C(F)(F)F)CC1	REAL250004943580	0	26	-1.0	-50.04	242.02	-2.63	-52.67
CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC1=CC=CC=C1	REAL250004943581	0	36	0.0	-43.97	303.31	0.92	-43.05
CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC1=CC=CC=C1	REAL250004943582	0	36	0.0	-43.98	303.31	0.92	-43.06
CS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC([NH3+])CC2	REAL250004943583	0	37	0.0	-79.40	292.24	-0.43	-79.83
CS(=O)(=O)[N-]C(=O)C(N)CCSC(F)(F)F	REAL250004943584	0	26	-1.0	-41.08	267.65	-2.19	-43.27
CS(=O)(=O)[N-]C(=O)C([NH3+])CCSC(F)(F)F	REAL250004943584	1	27	0.0	-47.10	268.78	-1.89	-48.99
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2(C[NH3+])CCC2)N=C1	REAL250004943585	0	36	0.0	-72.33	303.10	-0.73	-73.06
CS(=O)(=O)[N-]C(=O)[C@@H](N)CCCNC(N)=N[N+](=O)[O-]	REAL250004943586	0	34	-1.0	-55.12	304.10	-2.72	-57.84
CS(=O)(=O)[N-]C(=O)C1CCCC12CC[NH2+]CC2	REAL250004943587	0	37	0.0	-65.49	280.22	0.30	-65.19
CN1C(C(=O)[N-]S(C)(=O)=O)=CC=C1C1CCCC[NH2+]1	REAL250004943588	0	38	0.0	-73.98	308.19	1.82	-72.16
CS(=O)(=O)[N-]C(=O)C1CN(CC2=CC=CC=C2)CC1[NH3+]	REAL250004943589	0	39	0.0	-39.76	311.14	-2.28	-42.04
CS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004943590	0	28	0.0	-45.15	254.22	-0.84	-45.99
CS(=O)(=O)[N-]C(=O)C(N)CC1CCS(=O)(=O)C1	REAL250004943591	0	32	-1.0	-53.27	284.18	-5.48	-58.75
CS(=O)(=O)[N-]C(=O)C(N)CC1=CC=C2C=CNC2=C1	REAL250004943592	0	33	-1.0	-47.29	294.30	-0.97	-48.26
CS(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH2+]CC2)S1	REAL250004943593	0	28	0.0	-80.46	257.52	-0.28	-80.74
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CCO2	REAL250004943594	0	32	0.0	-46.70	265.82	-0.51	-47.21
CS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1Cl	REAL250004943595	0	29	-1.0	-48.45	274.37	-0.72	-49.17
CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCS(=O)(=O)CC1	REAL250004943596	0	36	0.0	-64.32	283.93	-4.98	-69.30
CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1=CC=CC=C1	REAL250004943597	0	37	0.0	-64.68	308.82	1.75	-62.93
CS(=O)(=O)[N-]C(=O)C1(C2=CC=C(C[NH3+])C=C2)CC1	REAL250004943598	0	34	0.0	-80.47	288.81	1.02	-79.45
COC1=CC=C(C(N)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004943599	0	30	-1.0	-46.61	268.71	-2.51	-49.12
CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCCC1	REAL250004943600	0	39	0.0	-39.88	290.22	0.01	-39.87
CS(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004943601	0	31	0.0	-76.36	266.85	-2.89	-79.25
CS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004943602	0	30	0.0	-69.01	267.51	-4.02	-73.03
CS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCCN2)=N1	REAL250004943602	1	29	-1.0	-52.45	265.15	-5.34	-57.79
CS(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2S1	REAL250004943603	0	26	-1.0	-53.26	257.87	-0.23	-53.49
CS(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004943604	0	27	-1.0	-47.45	241.49	-2.03	-49.48
CS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004943605	0	33	0.0	-63.93	264.45	-0.69	-64.62
CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1CCCCC1	REAL250004943606	0	39	0.0	-41.54	302.18	0.30	-41.24
CS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC[NH2+]2)S1	REAL250004943607	0	31	0.0	-71.26	279.27	0.55	-70.71
CC1=CC=CN=C1CC(N)C(=O)[N-]S(C)(=O)=O	REAL250004943608	0	31	-1.0	-50.08	272.85	-2.28	-52.36
CS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=NC=C1	REAL250004943609	0	31	-1.0	-48.91	277.52	-2.01	-50.92
CS(=O)(=O)[N-]C(=O)C1=CN([C@H]2COC[C@H]2[NH3+])N=C1	REAL250004943610	0	32	0.0	-63.21	276.21	-3.97	-67.18
CS(=O)(=O)[N-]C(=O)C1=CSC(C2CCC[NH2+]C2)=N1	REAL250004943611	0	33	0.0	-81.08	292.99	-1.10	-82.18
CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004943612	0	34	0.0	-65.88	268.18	-3.29	-69.17
CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H](C2=CC=CC=C2)C1	REAL250004943613	0	37	0.0	-61.42	304.40	1.68	-59.74
CS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004943614	0	34	0.0	-80.60	282.29	-1.71	-82.31
CS(=O)(=O)[N-]C(=O)C1(CC(F)F)CC[NH2+]CC1	REAL250004943615	0	33	0.0	-59.78	268.10	-0.65	-60.43
CC1=NC=C2C(=N1)CNC2C(=O)[N-]S(C)(=O)=O	REAL250004943616	0	28	-1.0	-49.47	257.27	-3.62	-53.09
CS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CS(=O)(=O)C2	REAL250004943617	0	31	0.0	-74.79	267.60	-4.90	-79.69
CC1(C)COCCC1(N)C(=O)[N-]S(C)(=O)=O	REAL250004943618	0	33	-1.0	-48.43	258.02	-3.31	-51.74
CC1(C)COCCC1([NH3+])C(=O)[N-]S(C)(=O)=O	REAL250004943618	1	34	0.0	-47.86	256.30	-3.05	-50.91
CS(=O)(=O)[N-]C(=O)C1(C2CCOCC2)CC[NH2+]C1	REAL250004943619	0	38	0.0	-55.56	287.01	-1.05	-56.61
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004943620	0	33	0.0	-44.99	281.00	1.26	-43.73
C[NH2+]C(CC1=CNC2=CC=CC=C12)C(=O)[N-]S(C)(=O)=O	REAL250004943621	0	37	0.0	-41.18	314.27	1.03	-40.15
CC[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(C)(=O)=O	REAL250004943622	0	36	0.0	-35.42	303.11	1.87	-33.55
CS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=CC=N1	REAL250004943623	0	31	-1.0	-49.47	278.77	-2.01	-51.48
CS(=O)(=O)[N-]C(=O)[C@H](N)CCC1=CC=CC=C1	REAL250004943624	0	32	-1.0	-48.36	282.63	-0.25	-48.61
CS(=O)(=O)[N-]C(=O)[C@@H](N)CCC1=CC=CC=C1	REAL250004943625	0	32	-1.0	-45.10	284.59	-0.22	-45.32
CC1=C(C(=O)[N-]S(C)(=O)=O)NC(C2CC[NH2+]CC2)=N1	REAL250004943626	0	37	0.0	-79.66	305.76	-0.97	-80.63
CS(=O)(=O)[N-]C(=O)C1=NOC(CC2CCCC[NH2+]2)=C1	REAL250004943627	0	36	0.0	-65.06	303.87	0.34	-64.72
CS(=O)(=O)[N-]C(=O)C(N)CC1CCCCO1	REAL250004943628	0	33	-1.0	-48.50	275.37	-2.91	-51.41
CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004943628	1	34	0.0	-43.68	278.47	-2.58	-46.26
CS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC(F)=C1	REAL250004943629	0	30	0.0	-43.61	266.47	-0.56	-44.17
CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2CCC2)[NH2+]C1	REAL250004943630	0	37	0.0	-51.43	295.14	1.01	-50.42
CS(=O)(=O)[N-]C(=O)C1=CN([C@@H]2COC[C@H]2C[NH3+])N=N1	REAL250004943631	0	34	0.0	-86.23	297.84	-5.16	-91.39
C=CCOCC1(C(=O)[N-]S(C)(=O)=O)CCC[NH2+]C1	REAL250004943632	0	38	0.0	-45.69	306.47	0.02	-45.67
CCN1N=CC(N)=C1C=CC(=O)[N-]S(C)(=O)=O	REAL250004943633	0	30	-1.0	-48.46	276.02	-1.87	-50.33
CS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC(F)=C1	REAL250004943634	0	29	-1.0	-46.59	267.08	-0.97	-47.56
CS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C2=CC=CC=C21	REAL250004943635	0	34	0.0	-77.59	276.24	0.70	-76.89
CS(=O)(=O)[N-]C(=O)C1CCC(C2CCC2)[NH2+]C1	REAL250004943636	0	37	0.0	-45.03	288.82	0.98	-44.05
COC1=CC=C([C@H](C)[NH3+])C=C1C(=O)[N-]S(C)(=O)=O	REAL250004943637	0	34	0.0	-88.02	290.31	-0.28	-88.30
CS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCOCC1	REAL250004943638	0	39	0.0	-57.12	293.35	0.35	-56.77
CC(C)CC1(C(=O)[N-]S(C)(=O)=O)CC[NH2+]CC1	REAL250004943639	0	39	0.0	-57.01	285.41	1.34	-55.67
C=CCOCC1(C(=O)[N-]S(C)(=O)=O)CC[NH2+]C1	REAL250004943640	0	35	0.0	-54.47	293.49	-0.91	-55.38
C=CCOCC1(C(=O)[N-]S(C)(=O)=O)CC[NH2+]CC1	REAL250004943641	0	38	0.0	-55.15	306.52	-0.22	-55.37
CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCOCC2	REAL250004943642	0	38	0.0	-66.25	281.33	-1.68	-67.93
CS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCCCC2	REAL250004943643	0	37	0.0	-41.26	285.69	0.46	-40.80
COC(=O)[C@@]1(N)C[C@H](C(=O)[N-]S(C)(=O)=O)C1	REAL250004943644	0	29	-1.0	-45.32	259.27	-2.60	-47.92
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(C)(=O)=O)C1	REAL250004943644	1	30	0.0	-61.86	264.61	-2.75	-64.61
CS(=O)(=O)[N-]C(=O)C1=CN(CC2C[NH2+]CCO2)N=N1	REAL250004943645	0	34	0.0	-84.50	297.42	-3.61	-88.11
CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=C(Cl)S1	REAL250004943646	0	24	0.0	-67.60	250.67	-1.89	-69.49
CS(=O)(=O)[N-]C(=O)C1CCC2(CC[NH2+]C2)CC1	REAL250004943647	0	37	0.0	-68.36	285.59	0.27	-68.09
CS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004943648	0	31	0.0	-84.03	265.47	0.64	-83.39
CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])COCC1=CC=CC=C1	REAL250004943649	0	37	0.0	-41.86	318.11	-0.53	-42.39
CS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(Cl)C=C1	REAL250004943650	0	26	-1.0	-45.53	255.95	-1.28	-46.81
CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COCC1=CC=CC=C1	REAL250004943651	0	37	0.0	-41.84	318.11	-0.53	-42.37
CS(=O)(=O)[N-]C(=O)C1=NOC(CC2CC[NH2+]CC2)=C1	REAL250004943652	0	36	0.0	-78.57	304.92	0.16	-78.41
COC1NC(C(=O)[N-]S(C)(=O)=O)CCC1F	REAL250004943653	0	30	-1.0	-52.10	261.78	-4.24	-56.34
COCC(N)(C(=O)[N-]S(C)(=O)=O)C1=CC=CC=C1	REAL250004943654	0	33	-1.0	-49.75	284.20	-1.72	-51.47
C=CCC1(C(=O)[N-]S(C)(=O)=O)CCC[NH2+]CC1	REAL250004943655	0	37	0.0	-46.24	273.35	0.85	-45.39
CC1=CC(C)=CC(C(N)C(=O)[N-]S(C)(=O)=O)=C1	REAL250004943656	0	32	-1.0	-47.21	282.05	-0.49	-47.70
CN1N=CC2=C1CCNC2C(=O)[N-]S(C)(=O)=O	REAL250004943657	0	30	-1.0	-54.65	265.34	-2.97	-57.62
CS(=O)(=O)[N-]C(=O)C(N)C1CC1C1=CC=CC=C1	REAL250004943658	0	33	-1.0	-45.74	289.68	0.13	-45.61
CS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCOCC1	REAL250004943659	0	41	0.0	-61.09	296.03	0.27	-60.82
COC1=CC=C2CC(C(=O)[N-]S(C)(=O)=O)NC2=N1	REAL250004943660	0	30	-1.0	-49.36	272.27	-2.62	-51.98
CS(=O)(=O)[N-]C(=O)C1=NN(C2CC[NH2+]CC2)C=C1	REAL250004943661	0	34	0.0	-91.50	288.09	-0.94	-92.44
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(C)(=O)=O	REAL250004943662	0	32	0.0	-46.83	277.37	-2.07	-48.90
CS(=O)(=O)[N-]C(=O)C12CC[NH2+]C1CCCCC2	REAL250004943663	0	37	0.0	-49.01	276.77	-0.22	-49.23
CS(=O)(=O)[N-]C(=O)[C@H](N)COCC1=CC=CC=C1	REAL250004943664	0	33	-1.0	-46.24	297.40	-1.71	-47.95
CS(=O)(=O)[N-]C(=O)[C@@H](N)COCC1=CC=CC=C1	REAL250004943665	0	33	-1.0	-44.42	297.92	-1.77	-46.19
CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004943666	0	31	0.0	-76.21	265.63	-0.61	-76.82
CC1=CC(C)=C(C(N)C(=O)[N-]S(C)(=O)=O)C(C)=C1	REAL250004943667	0	35	-1.0	-49.47	277.49	0.64	-48.83
CS(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004943668	0	30	0.0	-51.65	270.94	-2.19	-53.84
CS(=O)(=O)[N-]C(=O)CCCCCCCCC[NH3+]	REAL250004943669	0	41	0.0	-77.11	336.79	0.99	-76.12
CS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(F)C(Cl)=C1	REAL250004943670	0	26	-1.0	-43.19	261.82	-1.25	-44.44
CS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)CN1	REAL250004943671	0	26	-1.0	-50.83	244.02	-6.80	-57.63
CN1C=C2C(=N1)CCNC2C(=O)[N-]S(C)(=O)=O	REAL250004943672	0	30	-1.0	-49.22	264.67	-3.00	-52.22
CS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCOCC2	REAL250004943673	0	35	0.0	-42.74	277.40	-1.92	-44.66
CC1(C)OC2(C[NH3+])CC1(C(=O)[N-]S(C)(=O)=O)C2	REAL250004943674	0	35	0.0	-74.56	283.62	-2.86	-77.42
CS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)ON	REAL250004943675	0	30	-1.0	-49.48	272.17	0.25	-49.23
CS(=O)(=O)[N-]C(=O)C1=CC=C2NCCOC2=C1	REAL250004943676	0	28	-1.0	-56.62	253.23	-1.35	-57.97
CS(=O)(=O)[N-]C(=O)C1(N)CCC(C(F)F)CC1	REAL250004943677	0	32	-1.0	-47.56	267.56	-1.69	-49.25
CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C(F)F)CC1	REAL250004943677	1	33	0.0	-56.38	270.69	-1.40	-57.78
CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC21CCC1	REAL250004943678	0	36	0.0	-76.87	293.72	-2.13	-79.00
CS(=O)(=O)[N-]C(=O)C1=C(N)C=C(Cl)S1	REAL250004943679	0	20	-1.0	-46.13	222.74	-1.86	-47.99
CS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C2N1	REAL250004943680	0	33	-1.0	-47.78	282.29	1.30	-46.48
CS(=O)(=O)[N-]C(=O)CC1CC2(C[NH2+]1)CCOCC2	REAL250004943681	0	38	0.0	-40.87	296.47	-1.16	-42.03
CS(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2N1	REAL250004943682	0	27	-1.0	-51.46	252.97	-1.84	-53.30
CS(=O)(=O)[N-]C(=O)C(N)C1CCC2=CC=CC=C21	REAL250004943683	0	33	-1.0	-46.80	278.98	0.50	-46.30
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C[NH3+])=C1	REAL250004943684	0	34	0.0	-76.45	295.60	0.54	-75.91
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C[NH3+])C=C1	REAL250004943685	0	34	0.0	-84.44	295.61	0.55	-83.89
CC(C1=CC=CC=C1)C(N)C(=O)[N-]S(C)(=O)=O	REAL250004943686	0	32	-1.0	-47.04	275.21	-0.35	-47.39
C=CCOCC1(C(=O)[N-]S(C)(=O)=O)C[NH2+]CCO1	REAL250004943687	0	36	0.0	-48.22	300.77	-2.33	-50.55
C=CCOCC1(C(=O)[N-]S(C)(=O)=O)CNCCO1	REAL250004943687	1	35	-1.0	-52.46	299.89	-3.48	-55.94
CCC(C1=CC=CC=C1)C(N)C(=O)[N-]S(C)(=O)=O	REAL250004943688	0	35	-1.0	-44.40	292.03	0.47	-43.93
COC(=O)[C@@]12CC[C@]1(C(=O)[N-]S(C)(=O)=O)C[NH2+]C2	REAL250004943689	0	34	0.0	-64.61	284.55	-0.78	-65.39
CS(=O)(=O)[N-]C(=O)C1CNC(=O)CC12CC[NH2+]CC2	REAL250004943690	0	38	0.0	-79.16	287.68	-2.90	-82.06
CCOC1=CC=C(C(N)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004943691	0	33	-1.0	-48.20	290.56	-1.59	-49.79
CS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC(F)(F)F	REAL250004943692	0	26	-1.0	-41.12	267.65	-2.19	-43.31
CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC(F)(F)F	REAL250004943692	1	27	0.0	-47.08	268.78	-1.89	-48.97
CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004943693	0	33	0.0	-60.17	279.69	-0.18	-60.35
CS(=O)(=O)[N-]C(=O)C1CNCCS(=O)(=O)C1	REAL250004943694	0	29	-1.0	-51.00	250.55	-6.09	-57.09
CS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004943695	0	34	0.0	-37.45	283.57	1.38	-36.07
CC1(C)C[NH2+]CC(CC(=O)[N-]S(C)(=O)=O)O1	REAL250004943696	0	34	0.0	-70.87	274.33	-1.13	-72.00
COCC1(C(=O)[N-]S(C)(=O)=O)CCC[NH2+]CC1	REAL250004943697	0	37	0.0	-52.11	277.14	-1.38	-53.49
CC(C)CC(N)(C(=O)[N-]S(C)(=O)=O)C(F)(F)F	REAL250004943698	0	31	-1.0	-42.25	268.53	-1.27	-43.52
CS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCC1	REAL250004943699	0	37	0.0	-53.88	283.78	1.01	-52.87
CC(C)(CC1=CC=C(C[NH3+])C=C1)C(=O)[N-]S(C)(=O)=O	REAL250004943700	0	39	0.0	-83.26	320.69	0.79	-82.47
CC(C)C(C1=CC=CC=C1)C(N)C(=O)[N-]S(C)(=O)=O	REAL250004943701	0	38	-1.0	-48.20	303.02	0.59	-47.61
CS(=O)(=O)[N-]C(=O)C1(N)CC2(C1)CCOCC2	REAL250004943702	0	34	-1.0	-47.47	274.27	-3.34	-50.81
CS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(C1)CCOCC2	REAL250004943702	1	35	0.0	-53.42	277.65	-3.09	-56.51
CC(C)(C)C1=CC=C(C(N)C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004943703	0	38	-1.0	-48.73	315.40	0.52	-48.21
CS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004943704	0	35	0.0	-72.25	283.33	0.58	-71.67
CC1(C)[NH2+]CCC1C(F)C(=O)[N-]S(C)(=O)=O	REAL250004943705	0	33	0.0	-61.27	268.80	-0.75	-62.02
CS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004943706	0	31	0.0	-58.35	256.90	-0.82	-59.17
CS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(C[NH3+])C=C2C=C1	REAL250004943707	0	33	0.0	-93.05	291.34	0.84	-92.21
CS(=O)(=O)[N-]C(=O)C1CCNC2C1C2(F)F	REAL250004943708	0	27	-1.0	-44.03	240.84	-2.07	-46.10
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H](CC2=CC=CC=C2)C[NH2+]1	REAL250004943709	0	37	0.0	-39.98	307.59	1.89	-38.09
CS(=O)(=O)[N-]C(=O)C1CCC2(CCOCC2)C[NH2+]1	REAL250004943710	0	38	0.0	-41.07	288.24	-1.21	-42.28
CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCOCC2	REAL250004943711	0	35	0.0	-57.99	278.37	-2.45	-60.44
CS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(CC1)OC2	REAL250004943712	0	35	0.0	-79.57	276.79	-2.67	-82.24
CS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004943713	0	30	-1.0	-46.80	262.68	0.46	-46.34
CS(=O)(=O)[N-]C(=O)C(N)CC1CCOCC1	REAL250004943714	0	33	-1.0	-47.73	272.62	-3.27	-51.00
CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004943714	1	34	0.0	-46.62	275.72	-2.94	-49.56
CS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004943715	0	27	0.0	-56.54	241.85	-6.63	-63.17
CS(=O)(=O)[N-]C(=O)CC1(N)CS(=O)(=O)C1	REAL250004943715	1	26	-1.0	-47.67	243.51	-6.88	-54.55
CS(=O)(=O)[N-]C(=O)CC1COC2(C1)CC[NH2+]CC2	REAL250004943716	0	38	0.0	-69.24	300.63	-0.80	-70.04
CS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2CCCCC12	REAL250004943717	0	37	0.0	-50.80	287.16	0.34	-50.46
CS(=O)(=O)[N-]C(=O)C1=CN(C[C@@H]2CCC[NH2+]2)N=N1	REAL250004943718	0	33	0.0	-65.77	286.83	-1.91	-67.68
COC1=CC=C(C[NH3+])C=C1C(=O)[N-]S(C)(=O)=O	REAL250004943719	0	31	0.0	-86.00	272.63	-1.01	-87.01
CS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)CCCC2[NH3+]	REAL250004943720	0	34	0.0	-87.74	282.56	0.37	-87.37
CS(=O)(=O)[N-]C(=O)C12C[NH2+]CC1CCCCC2	REAL250004943721	0	37	0.0	-52.10	276.01	-0.14	-52.24
CS(=O)(=O)[N-]C(=O)C1CCCC1C1CC[NH2+]CC1	REAL250004943722	0	40	0.0	-62.42	305.94	1.23	-61.19
CN1N=C(C(=O)[N-]S(C)(=O)=O)C2=C1CC[NH2+]C2	REAL250004943723	0	31	0.0	-70.04	267.46	-1.83	-71.87
CS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004943724	0	31	0.0	-77.74	276.61	-1.03	-78.77
CS(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH3+])C=CC=C2C=C1	REAL250004943725	0	33	0.0	-66.54	286.18	0.72	-65.82
CS(=O)(=O)[N-]C(=O)C(N)CC1=CC=C(Cl)N=C1	REAL250004943726	0	28	-1.0	-43.26	274.71	-2.38	-45.64
CS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CC(F)=C2F	REAL250004943727	0	30	-1.0	-44.65	270.82	-0.25	-44.90
CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=C1C=CC(F)=C2F	REAL250004943727	1	31	0.0	-42.66	271.37	1.33	-41.33
CS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)S1	REAL250004943728	0	31	0.0	-73.67	274.41	0.36	-73.31
CS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C(F)(F)CC1	REAL250004943729	0	33	0.0	-73.18	264.56	-1.46	-74.64
CS(=O)(=O)[N-]C(=O)C1CCC(N)C(F)(F)CC1	REAL250004943729	1	32	-1.0	-47.07	261.39	-1.78	-48.85
CC(C)(C)[C@@H]1C[NH2+]C[C@H](C(=O)[N-]S(C)(=O)=O)C1	REAL250004943730	0	39	0.0	-61.36	296.12	0.22	-61.14
CS(=O)(=O)[N-]C(=O)C1CCNC2=CC=CC=C21	REAL250004943731	0	30	-1.0	-49.93	256.17	0.84	-49.09
CS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1Cl	REAL250004943732	0	30	0.0	-54.66	275.02	-0.58	-55.24
CS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC([NH3+])CC2=C1	REAL250004943733	0	37	0.0	-78.73	300.83	0.76	-77.97
CS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=C(F)C=C1F	REAL250004943734	0	30	0.0	-46.02	271.48	-0.47	-46.49
CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004943735	0	31	0.0	-54.05	259.75	0.54	-53.51
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(C)(=O)=O)=C1	REAL250004943736	0	33	0.0	-51.16	279.88	0.44	-50.72
CS(=O)(=O)[N-]C(=O)C(N)CCOCC(F)(F)F	REAL250004943737	0	29	-1.0	-49.62	276.33	-3.55	-53.17
CS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC(F)(F)F	REAL250004943737	1	30	0.0	-51.55	279.41	-3.22	-54.77
COC(=O)C1CC(CCC(=O)[N-]S(C)(=O)=O)CN1	REAL250004943738	0	35	-1.0	-52.33	304.00	-1.36	-53.69
COC(=O)C1CC(CCC(=O)[N-]S(C)(=O)=O)C[NH2+]1	REAL250004943738	1	36	0.0	-67.68	305.13	-0.22	-67.90
CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1CC2	REAL250004943739	0	37	0.0	-54.39	271.91	0.06	-54.33
CS(=O)(=O)[N-]C(=O)C1=COC(C2CC[NH2+]CC2)=N1	REAL250004943740	0	33	0.0	-81.79	285.91	-3.42	-85.21
C[C@@H]1C[NH2+]C[C@H]1N1C=C(C(=O)[N-]S(C)(=O)=O)N=N1	REAL250004943741	0	33	0.0	-80.77	286.28	-2.52	-83.29
CS(=O)(=O)[N-]C(=O)C12COC(C[NH3+])(C1)CCC2	REAL250004943742	0	35	0.0	-74.03	274.94	-2.78	-76.81
CS(=O)(=O)[N-]C(=O)C1(N)CC2(CC(F)(F)C2)C1	REAL250004943743	0	30	-1.0	-44.84	270.16	-1.40	-46.24
CS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CC(F)(F)C2)C1	REAL250004943743	1	31	0.0	-55.91	268.22	-1.23	-57.14
CS(=O)(=O)[N-]C(=O)C1(C2=CC=C(N)C=C2)CC1	REAL250004943744	0	30	-1.0	-50.51	263.06	0.85	-49.66
CS(=O)(=O)[N-]C(=O)C1CCC2(CC([NH3+])C2)CC1	REAL250004943745	0	37	0.0	-78.61	291.92	-0.41	-79.02
CS(=O)(=O)[N-]C(=O)CC1CCC2(CC[NH2+]CC2)CC1	REAL250004943746	0	43	0.0	-76.60	313.91	1.50	-75.10
CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004943747	0	31	0.0	-58.55	262.68	-1.91	-60.46
CS(=O)(=O)[N-]C(=O)C1=CSC(CC2CC[NH2+]C2)=N1	REAL250004943748	0	33	0.0	-80.52	297.21	-1.00	-81.52
CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H]1CC2=CC=CC=C2O1	REAL250004943749	0	31	-1.0	-48.93	277.16	-1.82	-50.75
CC1(C)C2CCC1(C(=O)[N-]S(C)(=O)=O)C([NH3+])C2	REAL250004943750	0	37	0.0	-59.32	274.25	-0.64	-59.96
CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1F	REAL250004943751	0	23	-1.0	-50.52	228.61	-1.39	-51.91
CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=C1CC[NH2+]C2	REAL250004943752	0	31	0.0	-62.25	265.26	0.61	-61.64
CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=C1CCNC2	REAL250004943752	1	30	-1.0	-45.25	262.06	-0.79	-46.04
CC1=CC(C(=O)[N-]S(C)(=O)=O)=CC(C)=C1C[NH3+]	REAL250004943753	0	33	0.0	-87.90	278.38	-0.36	-88.26
C[NH2+]CC1=C(C)C=C(C(=O)[N-]S(C)(=O)=O)C=C1C	REAL250004943754	0	36	0.0	-81.02	300.99	1.48	-79.54
CS(=O)(=O)[N-]C(=O)CCNOCC1=CC=CC=C1	REAL250004943755	0	33	-1.0	-48.37	300.12	0.32	-48.05
CS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004943756	0	33	0.0	-48.87	279.70	0.44	-48.43
CS(=O)(=O)[N-]C(=O)C1COC2(C1)CC[NH2+]CC2	REAL250004943757	0	35	0.0	-66.72	280.52	-1.54	-68.26
CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CCC1(F)F	REAL250004943758	0	33	0.0	-58.43	262.82	-0.48	-58.91
C[NH2+]CC1=CC=CC(OCC(=O)[N-]S(C)(=O)=O)=C1	REAL250004943759	0	34	0.0	-72.15	298.36	0.85	-71.30
CC1(C)C(C[NH3+])CC(C(=O)[N-]S(C)(=O)=O)S1(=O)=O	REAL250004943760	0	36	0.0	-98.58	299.59	-3.67	-102.25
COC1=CC=C(C)C2=C1CC(C(=O)[N-]S(C)(=O)=O)N2	REAL250004943761	0	34	-1.0	-49.93	294.68	-0.57	-50.50
CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=CC=C1	REAL250004943762	0	34	0.0	-54.88	285.49	0.97	-53.91
CS(=O)(=O)[N-]C(=O)C(N)C1(C(F)(F)F)CCC1	REAL250004943763	0	29	-1.0	-45.65	255.13	-2.03	-47.68
CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)N1	REAL250004943764	0	26	-1.0	-45.91	243.62	-2.61	-48.52
CS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCOC2=C1	REAL250004943765	0	32	0.0	-82.84	273.61	-0.58	-83.42
CS(=O)(=O)[N-]C(=O)C1=C(N)SC2=CC=CN=C21	REAL250004943766	0	25	-1.0	-61.24	252.10	-2.19	-63.43
CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=C(F)C=C1	REAL250004943767	0	34	0.0	-56.33	291.99	1.05	-55.28
CC1(C(=O)[N-]S(C)(=O)=O)CC2=CC=CC=C2N1	REAL250004943768	0	30	-1.0	-48.03	264.13	0.28	-47.75
CS(=O)(=O)[N-]C(=O)[C@@]12CCCC[C@H]1[NH2+]CCC2	REAL250004943769	0	37	0.0	-44.26	275.76	0.49	-43.77
CS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=C(F)C=C1	REAL250004943770	0	33	0.0	-49.46	285.22	0.54	-48.92
CC1=C(C(=O)[N-]S(C)(=O)=O)SC(CC[NH3+])=N1	REAL250004943771	0	29	0.0	-81.87	270.52	-2.96	-84.83
CS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2(C1)CCOCC2	REAL250004943772	0	38	0.0	-49.72	297.28	-0.94	-50.66
CS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC[NH2+]C1	REAL250004943773	0	30	0.0	-42.57	255.52	-0.66	-43.23
CS(=O)(=O)[N-]C(=O)C1=CC=NC(N2CCC([NH3+])CC2)=C1	REAL250004943774	0	38	0.0	-80.44	314.46	-1.53	-81.97
CS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004943775	0	34	0.0	-70.43	283.05	-0.65	-71.08
CS(=O)(=O)[N-]C(=O)CCC1CC2=CC=CC=C2C[NH2+]1	REAL250004943776	0	37	0.0	-59.11	305.48	2.11	-57.00
CC1=CC=C(CC(C[NH3+])C(=O)[N-]S(C)(=O)=O)C=C1	REAL250004943777	0	36	0.0	-48.52	300.12	1.15	-47.37
CS(=O)(=O)[N-]C(=O)C(N)CC1=COC2=CC=CC=C12	REAL250004943778	0	32	-1.0	-49.04	287.04	-0.71	-49.75
CS(=O)(=O)CC[C@@H](N)C(=O)[N-]S(C)(=O)=O	REAL250004943779	0	28	-1.0	-55.34	266.82	-6.47	-61.81
CS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC[NH2+]CC1	REAL250004943780	0	40	0.0	-55.33	305.64	2.77	-52.56
CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC(F)(F)F	REAL250004943781	0	30	0.0	-57.96	265.19	-0.90	-58.86
CS(=O)(=O)[N-]C(=O)CC12CCCCC1[NH2+]CCC2	REAL250004943782	0	40	0.0	-64.72	287.38	0.90	-63.82
CN1N=C2CC[NH2+]CC2=C1C(=O)[N-]S(C)(=O)=O	REAL250004943783	0	31	0.0	-57.68	263.03	-1.30	-58.98
CS(=O)(=O)[N-]C(=O)CC1CCNC2=CC=CC=C21	REAL250004943784	0	33	-1.0	-47.52	276.36	0.84	-46.68
CS(=O)(=O)[N-]C(=O)C1CC2(C1)CC([NH3+])CCO2	REAL250004943785	0	35	0.0	-74.08	285.05	-2.55	-76.63
CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C(C2CCCO2)C1	REAL250004943786	0	38	0.0	-66.60	301.47	-0.65	-67.25
CS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCC[NH2+]2)N=C1	REAL250004943787	0	32	0.0	-60.68	279.44	-1.24	-61.92
CC1=C(C(=O)[N-]S(C)(=O)=O)N=C(CC[NH3+])S1	REAL250004943788	0	29	0.0	-83.49	270.11	-3.02	-86.51
CC[NH2+]CC1CCC(C(=O)[N-]S(C)(=O)=O)CC1	REAL250004943789	0	39	0.0	-72.95	309.69	1.43	-71.52
CS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2(CCC2)CO1	REAL250004943790	0	35	0.0	-63.98	284.78	-0.68	-64.66
CS(=O)(=O)[N-]C(=O)CC1(CC[NH3+])COCCO1	REAL250004943791	0	35	0.0	-76.89	279.45	-3.41	-80.30
CC1=C(C(=O)[N-]S(C)(=O)=O)SC(C(C)[NH3+])=N1	REAL250004943792	0	29	0.0	-74.49	268.65	-3.05	-77.54
CC1=C(C(=O)[N-]S(C)(=O)=O)SC(C(C)N)=N1	REAL250004943792	1	28	-1.0	-48.71	265.16	-3.37	-52.08
CS(=O)(=O)[N-]C(=O)CC1CCC2C[NH2+]CCC2C1	REAL250004943793	0	40	0.0	-73.25	306.81	1.30	-71.95
CS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+][C@@H]2COC[C@H]2O1	REAL250004943794	0	33	0.0	-69.94	267.82	-3.39	-73.33
CS(=O)(=O)[N-]C(=O)C[C@@H]1CN[C@@H]2COC[C@H]2O1	REAL250004943794	1	32	-1.0	-50.33	266.72	-4.61	-54.94
CS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004943795	0	31	0.0	-91.30	263.37	-0.29	-91.59
CS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004943796	0	30	-1.0	-46.63	264.32	0.50	-46.13
CS(=O)(=O)[N-]C(=O)CN1C=CC2=C(N)C=CC=C21	REAL250004943797	0	30	-1.0	-51.73	274.87	0.51	-51.22
COC1=CC(C(=O)[N-]S(C)(=O)=O)=CC=C1C[NH3+]	REAL250004943798	0	31	0.0	-79.77	273.37	-2.06	-81.83
CS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004943799	0	30	0.0	-51.33	251.45	-1.18	-52.51
CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004943800	0	31	0.0	-51.63	262.04	-1.13	-52.76
CS(=O)(=O)[N-]C(=O)C1CNCC2=NC=CN2C1	REAL250004943800	1	30	-1.0	-42.41	258.96	-2.42	-44.83
CS(=O)(=O)[N-]C(=O)C(N)CC1=C2C=CC=CC2=NN1	REAL250004943801	0	32	-1.0	-44.45	290.49	-2.47	-46.92
CS(=O)(=O)[N-]C(=O)C(N)CC1=NNC2=CC=CC=C21	REAL250004943801	1	32	-1.0	-49.30	289.01	-2.44	-51.74
CS(=O)(=O)[N-]C(=O)C(CCCC[NH3+])CC(F)(F)F	REAL250004943802	0	35	0.0	-75.18	297.44	-0.92	-76.10
CS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(C1)CCOCC2	REAL250004943803	0	35	0.0	-54.39	277.45	-1.66	-56.05
CS(=O)(=O)[N-]C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL250004943804	0	30	-2.0	-116.95	269.45	1.93	-115.02
CS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CC([NH3+])C1)C2	REAL250004943805	0	38	0.0	-80.96	310.35	0.42	-80.54
CS(=O)(=O)[N-]C(=O)C(N)C12CC3CC(CC(C3)C1)C2	REAL250004943806	0	40	-1.0	-50.09	293.60	0.37	-49.72
CS(=O)(=O)[N-]C(=O)[C@@]1(C[NH3+])C[C@@H]1C(F)(F)F	REAL250004943807	0	27	0.0	-55.23	246.63	-2.10	-57.33
CS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004943808	0	30	0.0	-52.42	255.28	-1.30	-53.72
COC1=CC=C(C([NH3+])CC(=O)[N-]S(C)(=O)=O)C=N1	REAL250004943809	0	33	0.0	-43.07	287.17	-3.95	-47.02
CS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC(C#N)=C1	REAL250004943810	0	30	-1.0	-48.39	281.49	-0.65	-49.04
CS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004943811	0	30	0.0	-39.25	256.71	-3.53	-42.78
CS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H]1C1=CC=CC=C1	REAL250004943812	0	30	-1.0	-46.66	263.85	-0.60	-47.26
CS(=O)(=O)[N-]C(=O)C1=CC(=O)NC2=C1C[NH2+]CC2	REAL250004943813	0	31	0.0	-79.67	264.32	-1.95	-81.62
CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](S(C)(=O)=O)C[NH2+]1	REAL250004943814	0	30	0.0	-55.35	270.21	-4.94	-60.29
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2)CC1	REAL250004943815	0	33	0.0	-50.56	302.18	0.16	-50.40
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943816	0	33	0.0	-58.11	298.96	0.30	-57.81
O=C([N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1)C1CCC[NH2+]1	REAL250004943817	0	33	0.0	-42.99	294.73	1.08	-41.91
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943818	0	32	0.0	-66.26	294.05	-0.35	-66.61
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943819	0	28	-1.0	-45.11	268.81	-1.49	-46.60
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943819	1	29	0.0	-47.04	271.74	-1.10	-48.14
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943820	0	31	-1.0	-45.17	289.45	-0.66	-45.83
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943820	1	32	0.0	-46.32	290.57	-0.35	-46.67
NOCC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943821	0	26	-1.0	-49.50	261.34	-0.73	-50.23
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943822	0	29	0.0	-44.50	272.74	0.19	-44.31
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2)CC1	REAL250004943823	0	29	-1.0	-48.83	278.06	-0.56	-49.39
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943824	0	32	0.0	-56.10	294.30	0.74	-55.36
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943825	0	32	0.0	-45.20	289.71	-0.28	-45.48
O=C([N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1)C1CC[NH2+]C1	REAL250004943826	0	33	0.0	-57.83	295.77	0.85	-56.98
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943827	0	33	0.0	-40.93	304.42	1.75	-39.18
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943828	0	28	-1.0	-45.09	268.82	-1.49	-46.58
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943828	1	29	0.0	-47.09	271.72	-1.10	-48.19
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943829	0	32	0.0	-43.20	289.64	0.69	-42.51
O=C([N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1)[C@@H]1CCC[NH2+]1	REAL250004943830	0	33	0.0	-43.26	295.91	1.02	-42.24
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943831	0	28	-1.0	-44.95	268.81	-1.49	-46.44
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943831	1	29	0.0	-47.34	271.73	-1.10	-48.44
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943832	0	32	0.0	-42.89	294.42	1.04	-41.85
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2)C1	REAL250004943833	0	33	0.0	-67.13	298.92	0.07	-67.06
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943834	0	32	0.0	-43.19	289.64	0.70	-42.49
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943835	0	32	0.0	-61.99	289.96	-0.45	-62.44
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943836	0	32	0.0	-45.23	289.71	-0.28	-45.51
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943837	0	32	0.0	-43.49	289.71	-0.28	-43.77
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2)CCC1	REAL250004943838	0	32	-1.0	-49.72	292.88	-0.05	-49.77
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2)CCC1	REAL250004943838	1	33	0.0	-51.72	295.77	0.18	-51.54
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943839	0	31	-1.0	-45.15	289.43	-0.66	-45.81
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943839	1	32	0.0	-45.26	290.58	-0.35	-45.61
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2)C[NH2+]C1	REAL250004943840	0	33	0.0	-56.01	297.32	0.60	-55.41
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943841	0	31	0.0	-44.89	300.17	1.54	-43.35
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943841	1	30	-1.0	-48.41	297.19	0.16	-48.25
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2)C1	REAL250004943842	0	33	0.0	-63.69	298.30	0.04	-63.65
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1)C1CC1	REAL250004943843	0	32	-1.0	-48.82	294.95	0.26	-48.56
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1)C1CC1	REAL250004943843	1	33	0.0	-48.01	298.08	0.38	-47.63
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943844	0	32	0.0	-43.07	289.62	0.70	-42.37
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC([N+](=O)[O-])=C2)CC1	REAL250004943845	0	33	0.0	-48.69	300.36	1.63	-47.06
O=C([N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1)C1=CC[NH2+]C1	REAL250004943846	0	31	0.0	-65.28	289.76	0.78	-64.50
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943847	0	32	-1.0	-47.78	301.75	-0.17	-47.95
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943847	1	33	0.0	-45.36	303.81	0.18	-45.18
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943848	0	29	-1.0	-50.76	281.55	-0.02	-50.78
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943849	0	29	-1.0	-49.48	282.25	-0.04	-49.52
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943850	0	28	-1.0	-42.08	275.30	-1.35	-43.43
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004943851	0	30	0.0	-63.72	282.92	-0.38	-64.10
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943852	0	32	-1.0	-49.69	289.83	-1.07	-50.76
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943852	1	33	0.0	-45.57	292.93	-0.75	-46.32
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943853	0	32	-1.0	-50.02	290.35	-1.05	-51.07
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943853	1	33	0.0	-45.40	292.93	-0.75	-46.15
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943854	0	33	0.0	-43.40	293.37	-0.36	-43.76
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943855	0	31	0.0	-41.73	278.90	0.21	-41.52
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943856	0	33	0.0	-43.64	293.37	-0.36	-44.00
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943857	0	34	0.0	-39.61	295.30	1.02	-38.59
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)[C@H]2C[C@H]21	REAL250004943858	0	32	0.0	-72.49	289.83	-0.28	-72.77
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCCC1	REAL250004943859	0	34	0.0	-47.79	293.78	0.87	-46.92
O=C([N-]S(=O)(=O)C1=CC=CS1)C12CCC1CC[NH2+]2	REAL250004943860	0	32	0.0	-46.79	282.63	0.61	-46.18
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C(N)=N1	REAL250004943861	0	27	-1.0	-52.97	270.82	-1.01	-53.98
O=C([N-]S(=O)(=O)C1=CC=CS1)C12CC(C1)C[NH2+]2	REAL250004943862	0	29	0.0	-48.08	268.95	-0.32	-48.40
O=C([N-]S(=O)(=O)C1=CC=CS1)C12CCC(C[NH2+]1)C2	REAL250004943863	0	32	0.0	-45.57	283.61	0.33	-45.24
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943864	0	30	-1.0	-49.43	285.50	-1.01	-50.44
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943864	1	31	0.0	-46.74	288.59	-0.68	-47.42
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943865	0	36	0.0	-43.42	314.87	0.42	-43.00
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943866	0	36	0.0	-43.70	314.87	0.42	-43.28
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943867	0	34	0.0	-60.65	301.70	0.98	-59.67
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943868	0	31	0.0	-57.39	274.51	-0.17	-57.56
O=C([N-]S(=O)(=O)C1=CC=CS1)C1=CCC[NH2+]CC1	REAL250004943869	0	32	0.0	-73.04	283.59	0.84	-72.20
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943870	0	30	0.0	-69.15	271.45	-1.34	-70.49
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943871	0	36	0.0	-50.12	301.62	-0.62	-50.74
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943872	0	34	0.0	-59.86	294.44	0.16	-59.70
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004943873	0	28	0.0	-50.13	265.91	-1.51	-51.64
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943874	0	30	0.0	-62.21	266.15	-1.57	-63.78
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004943875	0	29	0.0	-79.14	273.58	-0.97	-80.11
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943876	0	31	0.0	-46.75	280.55	-0.49	-47.24
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C(C)[NH3+]	REAL250004943877	0	36	0.0	-50.07	301.69	0.15	-49.92
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943878	0	30	-1.0	-47.75	295.50	-1.03	-48.78
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943878	1	31	0.0	-52.27	296.64	-0.72	-52.99
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943879	0	34	0.0	-68.80	294.25	-0.32	-69.12
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC[NH2+]1	REAL250004943880	0	34	0.0	-45.65	293.25	1.14	-44.51
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004943881	0	31	0.0	-61.08	283.64	0.19	-60.89
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=CO1	REAL250004943882	0	28	0.0	-77.66	278.52	-1.62	-79.28
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=CO1	REAL250004943882	1	27	-1.0	-52.81	275.05	-2.03	-54.84
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943883	0	27	-1.0	-48.78	265.69	-1.53	-50.31
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943884	0	31	0.0	-70.40	283.95	-1.96	-72.36
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004943885	0	31	0.0	-62.12	284.93	-0.72	-62.84
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CS3)(C1)C2	REAL250004943886	0	32	0.0	-83.60	294.69	-0.25	-83.85
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943887	0	33	0.0	-81.94	306.13	1.39	-80.55
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943888	0	34	0.0	-57.95	295.08	0.73	-57.22
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004943889	0	31	0.0	-71.76	283.81	-0.80	-72.56
O=C([N-]S(=O)(=O)C1=CC=CS1)C(F)C1CC[NH2+]C1	REAL250004943890	0	31	0.0	-64.32	283.08	-0.00	-64.32
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943891	0	32	0.0	-55.18	291.71	-2.58	-57.76
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943892	0	33	-1.0	-45.77	308.25	-2.36	-48.13
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943893	0	31	0.0	-40.68	274.48	-0.76	-41.44
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004943894	0	34	0.0	-69.40	297.98	-0.35	-69.75
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943895	0	34	0.0	-48.49	287.10	-0.28	-48.77
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004943896	0	34	0.0	-59.37	291.43	-0.53	-59.90
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943897	0	34	0.0	-69.64	298.75	-0.22	-69.86
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC[NH2+]1	REAL250004943898	0	34	0.0	-64.06	298.35	0.72	-63.34
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943899	0	28	0.0	-58.79	262.67	-1.35	-60.14
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CC2C=CC1[NH2+]C2	REAL250004943900	0	33	0.0	-60.43	288.80	0.78	-59.65
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943901	0	32	0.0	-63.54	285.12	-1.27	-64.81
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004943902	0	29	0.0	-44.68	267.93	0.19	-44.49
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943903	0	29	0.0	-46.59	265.65	-1.56	-48.15
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943904	0	27	-1.0	-44.82	283.15	-1.25	-46.07
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943905	0	34	0.0	-54.21	311.36	1.49	-52.72
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)N=CO1	REAL250004943906	0	26	-1.0	-56.67	265.65	-5.53	-62.20
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)N=CO1	REAL250004943906	1	27	0.0	-58.46	269.13	-5.13	-63.59
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1(F)F	REAL250004943907	0	28	0.0	-60.33	274.12	-1.23	-61.56
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004943908	0	29	0.0	-42.24	261.31	-0.03	-42.27
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943909	0	34	0.0	-55.38	299.08	0.60	-54.78
O=C([N-]S(=O)(=O)C1=CC=CS1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004943910	0	32	0.0	-36.55	274.87	1.25	-35.30
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004943911	0	32	0.0	-59.99	277.41	0.15	-59.84
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004943912	0	32	0.0	-46.31	284.24	0.80	-45.51
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CCC[NH2+]1	REAL250004943913	0	28	0.0	-42.77	258.43	-0.57	-43.34
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CC[NH2+]CC1	REAL250004943914	0	31	0.0	-66.51	277.35	0.01	-66.50
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004943915	0	27	-1.0	-54.93	269.55	0.14	-54.79
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=C1	REAL250004943916	0	27	-1.0	-55.61	269.43	0.15	-55.46
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=C1	REAL250004943917	0	31	0.0	-87.36	295.28	0.31	-87.05
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CCC[NH2+]C1	REAL250004943918	0	31	0.0	-60.56	277.23	-0.01	-60.57
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943919	0	29	-1.0	-49.39	267.30	-1.40	-50.79
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943919	1	30	0.0	-46.23	269.09	-1.40	-47.63
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943920	0	32	-1.0	-50.04	290.31	-1.04	-51.08
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943920	1	33	0.0	-47.14	291.97	-0.48	-47.62
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943921	0	30	0.0	-72.34	279.26	-1.20	-73.54
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943922	0	27	-1.0	-49.16	268.93	-6.20	-55.36
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943923	0	27	-1.0	-51.49	264.76	0.49	-51.00
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943924	0	36	0.0	-44.88	305.82	1.08	-43.80
N[C@H](C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1=CC=CC=C1	REAL250004943925	0	30	-1.0	-51.13	289.16	-0.09	-51.22
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943926	0	36	0.0	-76.49	322.26	0.36	-76.13
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943927	0	32	-1.0	-46.60	283.78	-0.88	-47.48
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCCC1	REAL250004943928	0	30	-1.0	-48.44	274.25	-1.13	-49.57
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCCC1	REAL250004943928	1	31	0.0	-50.53	278.17	-0.92	-51.45
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004943929	0	31	0.0	-78.12	295.28	0.30	-77.82
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943930	0	33	0.0	-74.17	300.76	-0.42	-74.59
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=C1N	REAL250004943931	0	30	-1.0	-55.61	287.32	0.89	-54.72
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=CC=C1N	REAL250004943932	0	30	-1.0	-56.70	287.21	0.92	-55.78
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)C=C1	REAL250004943933	0	30	-1.0	-51.41	291.93	0.73	-50.68
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004943934	0	30	-1.0	-51.53	291.93	0.72	-50.81
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943935	0	34	0.0	-64.67	295.01	0.74	-63.93
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004943936	0	29	0.0	-43.44	268.51	0.06	-43.38
CC(N)(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CC1	REAL250004943937	0	30	-1.0	-47.92	277.95	-0.74	-48.66
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CC1	REAL250004943937	1	31	0.0	-47.97	278.84	-0.44	-48.41
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943938	0	32	-1.0	-50.75	288.60	-1.05	-51.80
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943938	1	33	0.0	-46.97	290.96	-0.68	-47.65
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CC[NH2+]C1	REAL250004943939	0	28	0.0	-55.98	258.48	-0.76	-56.74
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943940	0	28	0.0	-66.74	273.68	-4.92	-71.66
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943940	1	27	-1.0	-46.69	270.38	-5.33	-52.02
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943941	0	33	0.0	-64.23	290.76	-2.11	-66.34
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943942	0	31	0.0	-42.56	289.82	0.95	-41.61
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004943943	0	34	0.0	-61.40	291.44	-0.50	-61.90
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943944	0	31	0.0	-53.06	289.68	0.66	-52.40
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943945	0	30	-1.0	-46.67	289.73	1.15	-45.52
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943946	0	30	0.0	-40.61	275.30	-0.10	-40.71
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943947	0	33	0.0	-53.17	296.86	0.47	-52.70
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943948	0	28	0.0	-40.43	268.12	0.10	-40.33
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@H]1CCCC[NH2+]1	REAL250004943949	0	31	0.0	-41.30	277.33	0.26	-41.04
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943950	0	30	-1.0	-50.37	295.93	-1.11	-51.48
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943950	1	31	0.0	-49.27	299.01	-0.77	-50.04
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943951	0	29	-1.0	-50.27	266.44	-1.69	-51.96
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943951	1	30	0.0	-46.45	269.49	-1.39	-47.84
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1CCC[NH2+]1	REAL250004943952	0	28	0.0	-43.72	259.62	-0.63	-44.35
N[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1=CC=CC=C1	REAL250004943953	0	30	-1.0	-51.06	289.19	-0.09	-51.15
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1CCCC[NH2+]1	REAL250004943954	0	31	0.0	-41.23	277.34	0.26	-40.97
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943955	0	30	-1.0	-50.35	295.93	-1.11	-51.46
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943955	1	31	0.0	-48.97	299.01	-0.77	-49.74
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943956	0	29	-1.0	-50.28	266.05	-1.73	-52.01
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943956	1	30	0.0	-46.28	269.09	-1.40	-47.68
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943957	0	32	-1.0	-46.20	287.33	-0.72	-46.92
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943957	1	33	0.0	-46.00	288.40	-0.43	-46.43
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004943958	0	29	0.0	-70.80	271.06	0.02	-70.78
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943959	0	31	0.0	-40.68	278.88	0.32	-40.36
O=C([N-]S(=O)(=O)C1=CC=CS1)C1C[NH2+]CCO1	REAL250004943960	0	29	0.0	-63.41	269.42	-1.18	-64.59
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CNCCO1	REAL250004943960	1	28	-1.0	-51.84	266.24	-2.54	-54.38
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004943961	0	28	0.0	-66.90	262.60	-1.58	-68.48
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943962	0	29	-1.0	-49.47	272.69	-1.57	-51.04
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943962	1	30	0.0	-45.95	275.78	-1.24	-47.19
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CSCN1	REAL250004943963	0	25	-1.0	-47.37	257.86	-2.11	-49.48
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CSC[NH2+]1	REAL250004943963	1	26	0.0	-41.80	260.21	-0.74	-42.54
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943964	0	30	-1.0	-47.07	286.82	-3.25	-50.32
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943964	1	31	0.0	-48.14	287.95	-2.94	-51.08
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943965	0	32	-1.0	-46.21	296.14	-0.75	-46.96
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943965	1	33	0.0	-45.99	297.28	-0.46	-46.45
NC(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1=CC=CC=C1	REAL250004943966	0	30	-1.0	-51.04	289.17	-0.09	-51.13
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943967	0	34	0.0	-67.18	295.01	0.73	-66.45
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC[NH2+]CC1	REAL250004943968	0	34	0.0	-55.57	291.07	0.41	-55.16
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC[NH2+]C1	REAL250004943969	0	34	0.0	-45.73	291.05	0.64	-45.09
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC[NH2+]C1	REAL250004943970	0	31	0.0	-57.09	277.89	-0.27	-57.36
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC[NH2+]C1	REAL250004943971	0	34	0.0	-51.16	292.48	1.00	-50.16
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004943972	0	34	0.0	-77.91	297.97	-0.34	-78.25
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004943973	0	34	0.0	-61.40	291.44	-0.50	-61.90
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943974	0	33	0.0	-42.03	285.61	-0.50	-42.53
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=N1	REAL250004943975	0	26	-1.0	-52.32	264.42	-0.78	-53.10
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250004943976	0	27	-1.0	-47.96	258.05	-1.74	-49.70
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250004943976	1	28	0.0	-49.84	259.97	-1.43	-51.27
O=C([N-]S(=O)(=O)C1=CC=CS1)C1COCCN1	REAL250004943977	0	28	-1.0	-48.13	266.22	-3.47	-51.60
O=C([N-]S(=O)(=O)C1=CC=CS1)C1COCC[NH2+]1	REAL250004943977	1	29	0.0	-41.08	268.50	-2.13	-43.21
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC[NH2+]1	REAL250004943978	0	31	0.0	-45.41	277.79	-0.00	-45.41
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943979	0	32	0.0	-41.78	286.38	-1.38	-43.16
O=C(CC1COCCN1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943979	1	31	-1.0	-51.46	285.82	-2.51	-53.97
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1COCCN1	REAL250004943980	0	28	-1.0	-47.68	265.52	-3.51	-51.19
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1COCC[NH2+]1	REAL250004943980	1	29	0.0	-41.02	268.49	-2.13	-43.15
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)S1	REAL250004943981	0	23	-1.0	-52.73	255.86	-1.73	-54.46
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943982	0	28	0.0	-62.99	270.07	-2.31	-65.30
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943983	0	33	0.0	-63.48	292.13	-0.82	-64.30
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943984	0	30	0.0	-65.40	275.74	-1.26	-66.66
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CCCCC[NH2+]1	REAL250004943985	0	34	0.0	-40.00	289.36	0.68	-39.32
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943986	0	30	0.0	-42.50	268.62	-1.31	-43.81
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C(O)=C1	REAL250004943987	0	28	-1.0	-57.24	278.19	-1.31	-58.55
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)O1	REAL250004943988	0	28	0.0	-80.15	278.21	-1.61	-81.76
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)O1	REAL250004943988	1	27	-1.0	-54.76	274.75	-2.03	-56.79
O=C([N-]S(=O)(=O)C1=CC=CS1)C12CCC(CC1)[NH2+]2	REAL250004943989	0	32	0.0	-45.58	283.98	0.19	-45.39
O=C([N-]S(=O)(=O)C1=CC=CS1)C1(F)CC[NH2+]C1	REAL250004943990	0	28	0.0	-58.24	265.28	-0.73	-58.97
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943991	0	33	0.0	-61.08	290.29	-2.41	-63.49
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CC1	REAL250004943992	0	31	0.0	-42.42	279.17	-0.18	-42.60
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943993	0	27	-1.0	-45.31	266.12	-4.08	-49.39
O=C([N-]S(=O)(=O)C1=CC=CS1)C1C[NH2+]CC12CC2	REAL250004943994	0	32	0.0	-60.85	289.31	0.37	-60.48
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943995	0	26	-1.0	-48.13	263.48	-2.08	-50.21
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943996	0	33	0.0	-69.94	282.71	-0.77	-70.71
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CC12CC[NH2+]C2	REAL250004943997	0	32	0.0	-66.92	288.47	0.68	-66.24
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C[NH2+]C1	REAL250004943998	0	28	0.0	-50.22	261.73	-1.08	-51.30
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004943999	0	28	0.0	-62.67	268.69	-2.57	-65.24
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944000	0	26	0.0	-44.29	263.88	-0.11	-44.40
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944000	1	25	-1.0	-49.20	260.91	-1.49	-50.69
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=N1	REAL250004944001	0	29	0.0	-69.40	285.61	-2.50	-71.90
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=N1	REAL250004944001	1	28	-1.0	-46.27	282.15	-2.90	-49.17
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944002	0	27	-1.0	-48.02	269.73	-0.92	-48.94
CN1N=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=C1N	REAL250004944003	0	27	-1.0	-59.30	272.93	-1.44	-60.74
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944004	0	30	-1.0	-54.17	285.56	0.81	-53.36
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944005	0	35	0.0	-55.82	311.10	-1.02	-56.84
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944006	0	35	-1.0	-46.61	310.15	-0.37	-46.98
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944006	1	36	0.0	-47.34	309.98	0.16	-47.18
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944007	0	33	0.0	-41.90	297.42	0.83	-41.07
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250004944008	0	31	0.0	-47.41	275.96	0.22	-47.19
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944009	0	30	0.0	-41.28	275.02	-0.12	-41.40
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944010	0	33	0.0	-41.00	296.52	0.65	-40.35
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944011	0	31	0.0	-39.18	285.01	0.61	-38.57
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944012	0	32	0.0	-70.24	289.30	-0.64	-70.88
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944013	0	34	0.0	-58.23	293.71	0.61	-57.62
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944014	0	31	0.0	-65.49	278.78	0.04	-65.45
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1C[NH2+]CCO1	REAL250004944015	0	29	0.0	-63.81	269.43	-1.19	-65.00
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1CNCCO1	REAL250004944015	1	28	-1.0	-51.83	266.24	-2.54	-54.37
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=N1	REAL250004944016	0	26	-1.0	-57.29	265.46	-0.89	-58.18
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250004944017	0	31	0.0	-45.14	277.01	-0.87	-46.01
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C[NH2+]CCO1	REAL250004944018	0	32	0.0	-46.98	283.41	-1.53	-48.51
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CNCCO1	REAL250004944018	1	31	-1.0	-51.92	282.31	-2.84	-54.76
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944019	0	30	-1.0	-49.44	284.25	-0.83	-50.27
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944019	1	31	0.0	-45.81	285.72	-0.45	-46.26
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944020	0	34	0.0	-66.73	301.21	0.78	-65.95
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=N1	REAL250004944021	0	25	-1.0	-55.36	260.17	-2.74	-58.10
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944022	0	33	-1.0	-49.19	307.00	-0.22	-49.41
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944022	1	34	0.0	-45.65	310.09	0.11	-45.54
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@H]1C[NH2+]CCO1	REAL250004944023	0	29	0.0	-63.41	269.43	-1.18	-64.59
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@H]1CNCCO1	REAL250004944023	1	28	-1.0	-51.89	266.24	-2.54	-54.43
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944024	0	36	0.0	-41.72	301.93	-0.12	-41.84
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCCC1	REAL250004944025	0	34	0.0	-51.92	290.59	0.45	-51.47
NC(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CCC1	REAL250004944026	0	30	-1.0	-46.82	279.44	-1.03	-47.85
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CCC1	REAL250004944026	1	31	0.0	-46.76	282.16	-0.67	-47.43
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944027	0	30	0.0	-57.36	275.40	-0.23	-57.59
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944028	0	30	-1.0	-49.91	288.55	0.82	-49.09
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944029	0	30	0.0	-42.81	272.14	-0.23	-43.04
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944030	0	28	0.0	-65.87	262.01	-1.61	-67.48
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCCC[NH2+]1	REAL250004944031	0	34	0.0	-47.39	290.09	0.80	-46.59
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944032	0	30	0.0	-63.54	269.95	-1.48	-65.02
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)N=C1	REAL250004944033	0	26	-1.0	-58.84	265.32	-1.74	-60.58
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944034	0	31	0.0	-45.59	286.73	0.42	-45.17
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CCC[NH2+]CC1	REAL250004944035	0	34	0.0	-70.08	288.60	0.47	-69.61
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944036	0	34	0.0	-41.84	298.65	0.80	-41.04
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CCCC[NH2+]C1	REAL250004944037	0	34	0.0	-56.04	288.36	0.54	-55.50
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=CC=N1	REAL250004944038	0	30	0.0	-69.48	290.61	-1.55	-71.03
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=CC=N1	REAL250004944038	1	29	-1.0	-50.45	287.15	-1.95	-52.40
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944039	0	33	0.0	-67.14	301.00	0.67	-66.47
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)N=C1	REAL250004944040	0	29	-1.0	-57.15	285.42	-0.89	-58.04
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004944041	0	30	-1.0	-55.19	289.46	1.06	-54.13
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944042	0	35	-1.0	-49.66	311.76	-0.27	-49.93
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944042	1	36	0.0	-46.08	314.85	0.06	-46.02
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944043	0	34	0.0	-64.99	298.73	-0.28	-65.27
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944044	0	36	0.0	-41.99	301.92	-0.12	-42.11
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1CSCN1	REAL250004944045	0	25	-1.0	-43.61	255.74	-2.13	-45.74
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1CSC[NH2+]1	REAL250004944045	1	26	0.0	-40.07	258.32	-0.75	-40.82
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944046	0	31	0.0	-44.68	274.27	0.08	-44.60
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944047	0	27	-1.0	-50.73	266.44	-6.18	-56.91
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944048	0	33	-1.0	-48.87	294.87	-0.50	-49.37
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944048	1	34	0.0	-50.80	296.88	-0.32	-51.12
NC(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CCOC1	REAL250004944049	0	31	-1.0	-49.60	285.60	-2.87	-52.47
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CCOC1	REAL250004944049	1	32	0.0	-53.14	282.28	-2.39	-55.53
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944050	0	36	0.0	-43.33	306.53	0.02	-43.31
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944051	0	29	-1.0	-46.01	286.71	-2.26	-48.27
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944052	0	29	0.0	-40.93	265.48	-3.37	-44.30
O=C([N-]S(=O)(=O)C1=CC=CS1)C1C2NCCOC21	REAL250004944053	0	29	-1.0	-51.26	265.44	-2.04	-53.30
O=C([N-]S(=O)(=O)C1=CC=CS1)C1C2[NH2+]CCOC21	REAL250004944053	1	30	0.0	-59.07	277.26	-1.66	-60.73
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944054	0	31	0.0	-42.23	286.32	-2.80	-45.03
O=C([N-]S(=O)(=O)C1=CC=CS1)C1C2CCC[NH2+]C21	REAL250004944055	0	32	0.0	-59.42	286.11	0.75	-58.67
NC(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CC1	REAL250004944056	0	27	-1.0	-46.83	260.25	-1.37	-48.20
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CC1	REAL250004944056	1	28	0.0	-46.09	264.97	-1.12	-47.21
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944057	0	33	-1.0	-51.80	290.23	-0.63	-52.43
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944057	1	34	0.0	-51.15	293.68	-0.23	-51.38
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944058	0	34	0.0	-55.36	292.09	0.15	-55.21
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004944059	0	30	0.0	-77.25	290.30	-1.53	-78.78
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944060	0	31	-1.0	-45.81	289.98	-2.77	-48.58
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944061	0	32	0.0	-74.80	290.06	-1.52	-76.32
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944062	0	30	0.0	-68.90	274.94	-1.48	-70.38
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944063	0	34	0.0	-59.92	301.66	1.06	-58.86
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004944064	0	28	0.0	-48.34	264.07	-0.02	-48.36
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944065	0	32	-1.0	-46.24	296.14	-0.75	-46.99
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944065	1	33	0.0	-46.12	297.28	-0.46	-46.58
NC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=CC=N1	REAL250004944066	0	26	-1.0	-50.67	264.79	-0.77	-51.44
N[C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC[C@H](O)C1	REAL250004944067	0	31	-1.0	-52.02	284.55	-4.46	-56.48
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC[C@H](O)C1	REAL250004944067	1	32	0.0	-49.68	287.36	-4.29	-53.97
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004944068	0	30	-1.0	-49.70	274.43	-0.66	-50.36
O=C([N-]S(=O)(=O)C1=CC=CS1)C12COC(C[NH2+]1)C2	REAL250004944069	0	30	0.0	-44.96	275.73	-2.14	-47.10
O=C([N-]S(=O)(=O)C1=CC=CS1)C12COC(CN1)C2	REAL250004944069	1	29	-1.0	-48.48	272.74	-3.34	-51.82
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944070	0	31	0.0	-68.25	279.05	-0.99	-69.24
O=C([N-]S(=O)(=O)C1=CC=CS1)C1=CC[NH2+]C1	REAL250004944071	0	26	0.0	-65.85	253.49	-0.89	-66.74
O=C([N-]S(=O)(=O)C1=CC=CS1)C1=CCC[NH2+]C1	REAL250004944072	0	29	0.0	-64.64	268.66	0.05	-64.59
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944073	0	27	-1.0	-49.02	265.46	-1.82	-50.84
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944073	1	28	0.0	-43.12	268.60	-1.48	-44.60
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944074	0	27	-1.0	-48.49	260.39	-5.26	-53.75
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944075	0	27	-1.0	-48.49	260.39	-5.26	-53.75
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@H]1CCC[NH2+]C1	REAL250004944076	0	31	0.0	-60.89	277.23	-0.01	-60.90
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944077	0	32	0.0	-69.64	294.83	-0.24	-69.88
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=CO1	REAL250004944078	0	28	0.0	-54.17	274.61	-1.67	-55.84
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C=CO1	REAL250004944078	1	27	-1.0	-54.64	271.15	-2.08	-56.72
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944079	0	34	0.0	-48.04	291.89	0.55	-47.49
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944080	0	28	-1.0	-46.81	276.05	0.29	-46.52
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944081	0	31	-1.0	-48.09	290.61	-2.60	-50.69
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944082	0	34	0.0	-44.61	287.50	0.82	-43.79
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944083	0	34	0.0	-61.13	298.08	0.58	-60.55
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944084	0	28	0.0	-75.07	280.79	-1.41	-76.48
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CC1	REAL250004944085	0	31	0.0	-42.41	279.18	-0.18	-42.59
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CC1	REAL250004944086	0	31	0.0	-42.43	283.35	-0.38	-42.81
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944087	0	31	0.0	-42.38	285.39	0.40	-41.98
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C[NH2+]1	REAL250004944088	0	34	0.0	-47.04	292.06	0.65	-46.39
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)OC=C1	REAL250004944089	0	28	0.0	-51.72	272.95	-1.74	-53.46
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)[NH2+]C1	REAL250004944090	0	34	0.0	-40.84	298.64	0.77	-40.07
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944091	0	32	-1.0	-47.87	283.05	-1.08	-48.95
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944091	1	33	0.0	-46.88	283.67	-0.84	-47.72
O=C([N-]S(=O)(=O)C1=CC=CS1)C1(CF)CC[NH2+]C1	REAL250004944092	0	31	0.0	-47.45	282.42	-0.19	-47.64
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)[NH2+]C1	REAL250004944093	0	34	0.0	-46.52	291.14	0.60	-45.92
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944094	0	31	0.0	-67.99	291.02	-2.60	-70.59
O=C([N-]S(=O)(=O)C1=CC=CS1)C1[NH2+]CCC12CC2	REAL250004944095	0	32	0.0	-44.39	287.23	0.84	-43.55
NC1=CN(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)N=C1	REAL250004944096	0	27	-1.0	-54.59	272.69	-1.85	-56.44
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944097	0	32	0.0	-68.82	294.66	-0.27	-69.09
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944098	0	31	0.0	-67.07	286.70	-0.79	-67.86
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944099	0	34	0.0	-73.45	305.56	-0.02	-73.47
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944100	0	31	0.0	-70.83	283.41	-0.87	-71.70
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250004944101	0	31	0.0	-55.26	278.04	-1.00	-56.26
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944102	0	29	-1.0	-44.56	284.22	-2.15	-46.71
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)[NH2+]1	REAL250004944103	0	34	0.0	-38.87	298.35	0.94	-37.93
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944104	0	33	0.0	-64.25	294.19	-0.45	-64.70
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CS2)CC1	REAL250004944105	0	31	0.0	-64.34	284.67	-0.55	-64.89
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944106	0	30	0.0	-54.14	279.69	-0.06	-54.20
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944107	0	34	0.0	-69.40	297.98	-0.35	-69.75
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944108	0	30	-1.0	-48.76	283.62	-3.11	-51.87
CC(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CC[NH2+]C1	REAL250004944109	0	34	0.0	-66.87	297.00	0.53	-66.34
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944110	0	34	0.0	-41.87	299.79	0.53	-41.34
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944111	0	34	0.0	-41.97	299.75	0.53	-41.44
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCCO1	REAL250004944112	0	32	0.0	-47.89	286.74	-2.18	-50.07
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC=CC1	REAL250004944113	0	28	-1.0	-48.11	266.54	-1.24	-49.35
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC=CC1	REAL250004944113	1	29	0.0	-48.94	270.12	-0.99	-49.93
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944114	0	27	0.0	-66.93	264.24	-1.95	-68.88
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944115	0	36	0.0	-57.75	306.94	0.36	-57.39
NC(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CCCC1	REAL250004944116	0	33	-1.0	-50.36	292.60	-0.28	-50.64
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CCCC1	REAL250004944116	1	34	0.0	-47.52	298.37	-0.01	-47.53
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=N1	REAL250004944117	0	27	-1.0	-58.75	270.73	-2.01	-60.76
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC[C@@H]([NH3+])C1	REAL250004944118	0	34	0.0	-65.56	297.90	-0.47	-66.03
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944119	0	33	-1.0	-47.06	308.67	-2.28	-49.34
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944119	1	34	0.0	-48.16	309.81	-1.98	-50.14
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944120	0	34	0.0	-41.99	299.78	0.51	-41.48
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)CO1	REAL250004944121	0	32	0.0	-67.68	291.56	-2.57	-70.25
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944122	0	31	0.0	-53.71	292.49	0.50	-53.21
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944123	0	34	0.0	-51.72	294.98	0.72	-51.00
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944124	0	35	-1.0	-46.30	306.05	-0.06	-46.36
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944124	1	36	0.0	-43.64	303.44	-0.02	-43.66
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944125	0	34	0.0	-69.29	297.97	-0.35	-69.64
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944126	0	33	-1.0	-53.08	300.55	0.32	-52.76
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004944127	0	30	0.0	-84.32	291.21	-1.61	-85.93
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944128	0	24	-1.0	-50.28	245.95	-1.69	-51.97
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=NO1	REAL250004944129	0	26	-1.0	-53.72	269.24	-2.79	-56.51
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=NO1	REAL250004944129	1	27	0.0	-83.95	272.71	-2.38	-86.33
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944130	0	31	0.0	-61.58	280.15	-1.06	-62.64
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944131	0	30	-1.0	-44.94	290.50	-1.00	-45.94
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CS3)C[C@@H]12	REAL250004944132	0	29	0.0	-68.60	274.88	-0.88	-69.48
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944133	0	24	-1.0	-51.76	245.26	-1.67	-53.43
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCCNC1	REAL250004944134	0	31	-1.0	-45.51	290.14	-1.39	-46.90
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC[NH2+]C1	REAL250004944134	1	32	0.0	-56.33	293.13	-0.10	-56.43
NOCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944135	0	27	-1.0	-50.22	267.50	-1.95	-52.17
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944136	0	36	0.0	-45.00	310.35	-0.01	-45.01
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)O1	REAL250004944137	0	32	0.0	-48.82	283.69	-0.63	-49.45
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)O1	REAL250004944137	1	31	-1.0	-47.49	280.63	-1.98	-49.47
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004944138	0	28	0.0	-69.33	276.96	-3.51	-72.84
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=NN1	REAL250004944138	1	28	0.0	-86.17	276.86	-3.49	-89.66
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)=C1	REAL250004944138	1	27	-1.0	-47.64	273.49	-3.90	-51.54
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944139	0	34	0.0	-39.38	295.31	1.02	-38.36
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944140	0	27	-1.0	-45.29	266.12	-4.08	-49.37
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944141	0	33	0.0	-43.37	288.52	-0.62	-43.99
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944142	0	33	0.0	-43.09	288.53	-0.61	-43.70
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944143	0	34	0.0	-39.33	295.32	1.02	-38.31
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CS3)(C1)[NH2+]C2	REAL250004944144	0	32	0.0	-46.98	290.72	0.17	-46.81
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944145	0	36	0.0	-43.38	310.52	0.15	-43.23
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944146	0	34	0.0	-67.17	295.02	0.72	-66.45
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944147	0	27	-1.0	-52.35	261.41	-0.94	-53.29
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C[NH2+]C2	REAL250004944148	0	32	0.0	-66.47	287.86	0.53	-65.94
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944149	0	32	0.0	-46.23	278.30	-2.57	-48.80
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944150	0	30	0.0	-43.22	271.87	-1.12	-44.34
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944151	0	30	0.0	-43.48	271.87	-1.12	-44.60
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944152	0	31	0.0	-52.09	279.38	-1.02	-53.11
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CC=CS3)(C1)OC2	REAL250004944153	0	30	0.0	-75.58	280.84	-3.18	-78.76
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944154	0	30	-1.0	-45.38	298.09	-0.97	-46.35
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944155	0	23	-1.0	-44.92	238.47	-3.00	-47.92
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944156	0	30	-1.0	-47.47	287.46	-3.05	-50.52
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944157	0	29	-1.0	-49.51	272.69	-1.57	-51.08
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944157	1	30	0.0	-46.15	275.78	-1.24	-47.39
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CS2)CC[NH2+]C1	REAL250004944158	0	34	0.0	-55.74	293.39	0.37	-55.37
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944159	0	30	0.0	-61.67	280.11	-1.45	-63.12
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944160	0	31	0.0	-46.07	278.72	-0.68	-46.75
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944161	0	32	0.0	-58.99	285.28	-0.66	-59.65
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004944162	0	32	0.0	-72.50	284.73	0.45	-72.05
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CO1	REAL250004944163	0	32	0.0	-68.27	290.53	-2.64	-70.91
O=C([N-]S(=O)(=O)C1=CC=CS1)C1=CC[NH2+]CCC1	REAL250004944164	0	32	0.0	-70.00	283.49	0.69	-69.31
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC([NH3+])C1	REAL250004944165	0	31	0.0	-67.30	281.83	-1.06	-68.36
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944166	0	32	0.0	-71.11	293.71	-0.15	-71.26
O=C([N-]S(=O)(=O)C1=CC=CS1)C1=COC2=C1CNC2	REAL250004944167	0	28	-1.0	-54.69	277.73	-1.91	-56.60
O=C([N-]S(=O)(=O)C1=CC=CS1)C1=COC2=C1C[NH2+]C2	REAL250004944167	1	29	0.0	-70.88	281.23	-0.40	-71.28
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944168	0	34	0.0	-55.57	294.08	0.36	-55.21
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250004944169	0	34	0.0	-65.92	302.39	-0.41	-66.33
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC=CC1	REAL250004944170	0	32	0.0	-50.13	284.53	0.37	-49.76
O=C([N-]S(=O)(=O)C1=CC=CS1)C1CC[NH2+]C12CC2	REAL250004944171	0	32	0.0	-56.92	289.21	0.40	-56.52
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944172	0	31	0.0	-77.04	286.28	-0.82	-77.86
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CS2)C1	REAL250004944173	0	31	0.0	-70.51	289.10	-0.78	-71.29
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CS3)C[C@H]12	REAL250004944174	0	29	0.0	-76.62	273.68	-0.85	-77.47
O=C([N-]S(=O)(=O)C1=CC=CS1)C1C=CC[NH2+]C1	REAL250004944175	0	29	0.0	-59.52	268.86	-0.15	-59.67
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CC(F)(F)C1	REAL250004944176	0	27	-1.0	-44.35	267.91	-1.47	-45.82
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944177	0	31	-1.0	-47.94	283.29	-2.42	-50.36
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250004944177	1	32	0.0	-40.79	285.78	-1.18	-41.97
O=C([N-]S(=O)(=O)C1=CC=CS1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004944178	0	32	0.0	-42.13	281.35	0.49	-41.64
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CS2)C[NH2+]1	REAL250004944179	0	31	0.0	-57.98	279.80	-0.09	-58.07
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004944180	0	31	-1.0	-59.94	288.59	-1.91	-61.85
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004944180	1	32	0.0	-56.12	291.80	-1.59	-57.71
NOCC(=O)[N-]S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004944181	0	29	-1.0	-61.51	281.39	-1.22	-62.73
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004944182	0	32	0.0	-53.51	292.81	-0.30	-53.81
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004944183	0	31	-1.0	-59.74	288.60	-1.91	-61.65
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004944183	1	32	0.0	-55.93	292.19	-1.66	-57.59
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004944184	0	31	-1.0	-59.47	288.59	-1.92	-61.39
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004944184	1	32	0.0	-56.36	291.81	-1.59	-57.95
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)=C1	REAL250004944185	0	38	-1.0	-51.79	319.30	0.58	-51.21
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=C1	REAL250004944185	1	39	0.0	-48.05	321.76	1.14	-46.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)=C1	REAL250004944186	0	38	-1.0	-48.52	321.32	0.61	-47.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=C1	REAL250004944186	1	39	0.0	-48.10	321.46	1.16	-46.94
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944187	0	39	0.0	-44.44	322.85	1.28	-43.16
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250004944188	0	37	0.0	-42.94	308.38	1.86	-41.08
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944189	0	39	0.0	-44.34	322.87	1.28	-43.06
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)=C1	REAL250004944190	0	40	0.0	-40.34	324.78	2.66	-37.68
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)=C1	REAL250004944191	0	38	0.0	-74.23	319.41	1.35	-72.88
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCCC1	REAL250004944192	0	40	0.0	-47.51	321.75	2.51	-45.00
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)=C1	REAL250004944193	0	38	0.0	-48.54	313.03	2.31	-46.23
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)=C1	REAL250004944194	0	33	-1.0	-55.05	300.30	0.63	-54.42
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250004944195	0	35	0.0	-48.97	298.44	1.32	-47.65
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)=C1	REAL250004944196	0	38	0.0	-46.69	313.09	1.97	-44.72
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944197	0	36	-1.0	-51.45	314.98	0.64	-50.81
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944197	1	37	0.0	-47.53	318.06	0.97	-46.56
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944198	0	42	0.0	-44.56	344.35	2.06	-42.50
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944199	0	42	0.0	-44.40	344.34	2.06	-42.34
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)=C1	REAL250004944200	0	40	0.0	-61.83	331.17	2.64	-59.19
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=C1	REAL250004944201	0	37	0.0	-58.49	304.06	1.44	-57.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)=C1	REAL250004944202	0	38	0.0	-74.34	313.03	2.48	-71.86
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250004944203	0	36	0.0	-70.47	300.92	0.30	-70.17
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944204	0	42	0.0	-69.41	331.29	1.08	-68.33
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)=C1	REAL250004944205	0	40	0.0	-61.19	323.92	1.82	-59.37
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004944206	0	34	0.0	-50.88	295.37	0.15	-50.73
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250004944207	0	36	0.0	-63.64	296.18	0.04	-63.60
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250004944208	0	35	0.0	-80.79	303.06	0.68	-80.11
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=C1	REAL250004944209	0	37	0.0	-47.72	309.90	1.13	-46.59
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])=C1	REAL250004944210	0	42	0.0	-62.44	323.61	2.22	-60.22
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)=C1	REAL250004944211	0	36	-1.0	-49.56	324.98	0.61	-48.95
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)=C1	REAL250004944211	1	37	0.0	-52.85	326.11	0.92	-51.93
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)=C1	REAL250004944212	0	40	0.0	-70.25	323.72	1.31	-68.94
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCC[NH2+]1	REAL250004944213	0	40	0.0	-45.53	322.20	2.98	-42.55
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)C1	REAL250004944214	0	37	0.0	-62.08	313.13	1.83	-60.25
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)=C1	REAL250004944215	0	34	0.0	-79.45	308.00	0.02	-79.43
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)=C1	REAL250004944215	1	33	-1.0	-56.00	304.53	-0.38	-56.38
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)=C1	REAL250004944216	0	33	-1.0	-50.48	295.17	0.12	-50.36
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944217	0	37	0.0	-71.88	313.43	-0.32	-72.20
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C1	REAL250004944218	0	37	0.0	-54.78	310.43	0.93	-53.85
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)=C1	REAL250004944219	0	38	0.0	-85.22	324.16	1.39	-83.83
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944220	0	40	0.0	-59.12	324.70	2.33	-56.79
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C1	REAL250004944221	0	37	0.0	-73.39	313.30	0.85	-72.54
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])=C1	REAL250004944222	0	38	0.0	-58.15	320.54	-1.04	-59.19
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250004944223	0	37	0.0	-41.10	303.90	0.90	-40.20
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)=C1	REAL250004944224	0	40	0.0	-70.77	327.45	1.30	-69.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])=C1	REAL250004944225	0	40	0.0	-49.19	316.59	1.36	-47.83
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)=C1	REAL250004944226	0	40	0.0	-60.50	320.91	1.11	-59.39
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250004944227	0	40	0.0	-70.94	328.37	1.38	-69.56
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)=C1	REAL250004944228	0	40	0.0	-65.39	327.83	2.36	-63.03
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004944229	0	34	0.0	-59.88	292.14	0.29	-59.59
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])=C1	REAL250004944230	0	38	0.0	-64.08	314.67	0.37	-63.71
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250004944231	0	35	0.0	-45.30	297.42	1.83	-43.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C1	REAL250004944232	0	35	0.0	-46.29	295.02	0.11	-46.18
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)=C1	REAL250004944233	0	40	0.0	-55.41	340.86	3.14	-52.27
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)=C1	REAL250004944234	0	32	-1.0	-54.53	295.13	-3.89	-58.42
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)=C1	REAL250004944234	1	33	0.0	-59.41	298.60	-3.50	-62.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250004944235	0	35	0.0	-43.77	292.56	1.48	-42.29
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)=C1	REAL250004944236	0	40	0.0	-56.27	328.32	2.23	-54.04
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)=C1	REAL250004944237	0	38	0.0	-37.72	304.36	2.89	-34.83
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)=C1	REAL250004944238	0	38	0.0	-60.86	306.98	1.79	-59.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)=C1	REAL250004944239	0	38	0.0	-47.04	313.72	2.43	-44.61
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004944240	0	34	0.0	-43.58	287.91	1.07	-42.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250004944241	0	37	0.0	-67.71	306.83	1.65	-66.06
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)=C1	REAL250004944242	0	33	-1.0	-57.32	299.04	1.78	-55.54
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)=C1	REAL250004944243	0	33	-1.0	-57.98	298.91	1.79	-56.19
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004944244	0	33	0.0	-68.40	287.24	-0.35	-68.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250004944245	0	37	0.0	-61.69	306.71	1.64	-60.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C(C)C)=C1	REAL250004944246	0	35	-1.0	-48.84	297.48	-0.05	-48.89
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250004944246	1	36	0.0	-46.99	298.96	0.25	-46.74
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)=C1	REAL250004944247	0	38	-1.0	-51.76	319.31	0.58	-51.18
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=C1	REAL250004944247	1	39	0.0	-46.33	322.73	0.90	-45.43
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004944248	0	36	0.0	-73.89	308.74	0.44	-73.45
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)=C1	REAL250004944249	0	33	-1.0	-52.47	295.92	-4.53	-57.00
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944250	0	32	-1.0	-51.47	280.67	-0.69	-52.16
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944250	1	33	0.0	-46.36	283.75	-0.36	-46.72
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)=C1	REAL250004944251	0	33	-1.0	-53.60	294.31	2.12	-51.48
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944252	0	42	0.0	-44.42	339.65	2.94	-41.48
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])=C1	REAL250004944253	0	42	0.0	-78.21	351.74	2.00	-76.21
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)=C1	REAL250004944254	0	38	-1.0	-48.61	313.26	0.76	-47.85
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)=C1	REAL250004944255	0	36	-1.0	-50.53	303.72	0.51	-50.02
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250004944255	1	37	0.0	-51.43	307.64	0.72	-50.71
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C1	REAL250004944256	0	39	0.0	-75.86	330.24	1.22	-74.64
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250004944257	0	30	-1.0	-51.38	271.25	-0.57	-51.95
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)=C1	REAL250004944258	0	40	0.0	-66.27	324.51	2.39	-63.88
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944259	0	33	0.0	-57.59	287.48	0.73	-56.86
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250004944260	0	35	0.0	-40.78	297.56	1.79	-38.99
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)=C1	REAL250004944261	0	36	-1.0	-49.38	308.16	0.96	-48.42
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=C1	REAL250004944261	1	37	0.0	-48.85	308.32	1.20	-47.65
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004944262	0	33	0.0	-45.22	282.89	-0.28	-45.50
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944263	0	38	-1.0	-52.91	318.35	0.64	-52.27
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944263	1	39	0.0	-47.44	320.43	0.97	-46.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004944264	0	34	0.0	-59.90	288.96	0.85	-59.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250004944265	0	34	0.0	-68.24	303.15	-3.28	-71.52
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CNC(=O)CN)=C1	REAL250004944265	1	33	-1.0	-48.69	299.86	-3.69	-52.38
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)=C1	REAL250004944266	0	39	0.0	-65.61	320.24	-0.46	-66.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250004944267	0	37	0.0	-43.34	319.31	2.59	-40.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)=C1	REAL250004944268	0	40	0.0	-62.38	320.92	1.14	-61.24
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250004944269	0	37	0.0	-54.21	319.18	2.30	-51.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1	REAL250004944270	0	36	0.0	-41.39	304.78	1.54	-39.85
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=C1	REAL250004944271	0	39	0.0	-54.32	326.34	2.11	-52.21
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004944272	0	34	0.0	-41.38	297.62	1.75	-39.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250004944273	0	37	0.0	-42.03	306.82	1.91	-40.12
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944274	0	33	0.0	-43.77	282.82	0.70	-43.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=C1	REAL250004944275	0	35	-1.0	-48.88	297.87	-0.05	-48.93
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250004944275	1	36	0.0	-46.69	299.87	0.57	-46.12
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004944276	0	34	0.0	-44.47	289.09	1.02	-43.45
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250004944277	0	37	0.0	-42.40	307.29	1.84	-40.56
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=C1	REAL250004944278	0	35	-1.0	-52.29	295.51	-0.08	-52.37
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250004944278	1	36	0.0	-46.65	299.86	0.58	-46.07
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944279	0	38	-1.0	-48.18	316.81	0.92	-47.26
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944279	1	39	0.0	-46.79	317.88	1.21	-45.58
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250004944280	0	35	0.0	-72.68	300.72	1.71	-70.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250004944281	0	37	0.0	-41.77	308.35	1.97	-39.80
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C1	REAL250004944282	0	35	0.0	-64.52	298.91	0.46	-64.06
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CNCCO2)=C1	REAL250004944282	1	34	-1.0	-53.76	295.74	-0.90	-54.66
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944283	0	33	0.0	-43.33	287.61	1.04	-42.29
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004944284	0	34	0.0	-68.29	292.12	0.07	-68.22
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944285	0	35	-1.0	-48.26	304.12	0.11	-48.15
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944285	1	36	0.0	-46.76	305.25	0.40	-46.36
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CSCN2)=C1	REAL250004944286	0	31	-1.0	-49.76	287.16	-0.29	-50.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=C1	REAL250004944286	1	32	0.0	-40.66	287.74	0.91	-39.75
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944287	0	36	-1.0	-49.14	316.29	-1.61	-50.75
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944287	1	37	0.0	-49.03	317.43	-1.30	-50.33
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944288	0	33	0.0	-43.78	282.82	0.70	-43.08
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944289	0	38	-1.0	-48.35	325.62	0.89	-47.46
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944289	1	39	0.0	-46.77	326.75	1.19	-45.58
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)=C1	REAL250004944290	0	40	0.0	-68.53	324.49	2.37	-66.16
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004944291	0	33	0.0	-63.51	283.15	-0.46	-63.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)=C1	REAL250004944292	0	40	0.0	-56.36	320.57	2.05	-54.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)=C1	REAL250004944293	0	40	0.0	-46.79	320.53	2.28	-44.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=C1	REAL250004944294	0	37	0.0	-52.20	307.92	1.43	-50.77
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CC[NH2+]C1	REAL250004944295	0	40	0.0	-51.68	321.97	2.64	-49.04
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004944296	0	33	0.0	-45.18	282.90	-0.28	-45.46
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004944297	0	33	0.0	-45.07	282.91	-0.28	-45.35
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)=C1	REAL250004944298	0	40	0.0	-79.39	327.43	1.31	-78.08
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)=C1	REAL250004944299	0	40	0.0	-62.48	320.91	1.14	-61.34
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=C1	REAL250004944300	0	39	0.0	-44.04	318.00	1.02	-43.02
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)=C1	REAL250004944301	0	32	-1.0	-54.48	293.90	0.86	-53.62
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250004944302	0	33	-1.0	-49.92	287.53	-0.10	-50.02
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004944302	1	34	0.0	-51.28	288.96	0.18	-51.10
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2COCCN2)=C1	REAL250004944303	0	34	-1.0	-49.56	295.00	-1.87	-51.43
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=C1	REAL250004944304	0	37	0.0	-45.92	307.26	1.64	-44.28
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)=C1	REAL250004944305	0	38	0.0	-42.58	315.87	0.26	-42.32
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2COCCN2)=C1	REAL250004944305	1	37	-1.0	-50.00	312.81	-1.03	-51.03
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)=C1	REAL250004944306	0	34	-1.0	-50.02	295.69	-1.82	-51.84
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=C(N)S2)=C1	REAL250004944307	0	29	-1.0	-54.70	285.34	-0.08	-54.78
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004944308	0	34	0.0	-64.33	299.54	-0.67	-65.00
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=C1	REAL250004944309	0	39	0.0	-64.85	321.60	0.82	-64.03
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250004944310	0	36	0.0	-66.79	305.21	0.38	-66.41
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)=C1	REAL250004944311	0	40	0.0	-40.62	318.84	2.32	-38.30
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004944312	0	36	0.0	-43.17	298.10	0.33	-42.84
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)=C1	REAL250004944313	0	34	0.0	-81.87	307.69	0.03	-81.84
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)=C1	REAL250004944313	1	33	-1.0	-55.18	304.22	-0.37	-55.55
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)=C1	REAL250004944314	0	38	0.0	-46.32	313.47	1.83	-44.49
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=C1	REAL250004944315	0	34	0.0	-59.21	294.75	0.91	-58.30
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)=C1	REAL250004944316	0	39	0.0	-62.23	319.80	-0.77	-63.00
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944317	0	32	-1.0	-48.17	282.62	-0.67	-48.84
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944317	1	33	0.0	-46.30	283.76	-0.36	-46.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250004944318	0	37	0.0	-43.13	308.68	1.47	-41.66
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944319	0	33	-1.0	-47.23	295.59	-2.44	-49.67
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)=C1	REAL250004944320	0	38	0.0	-62.14	318.79	2.02	-60.12
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)=C1	REAL250004944321	0	32	-1.0	-49.51	291.43	-0.31	-49.82
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=C1	REAL250004944322	0	39	0.0	-71.23	312.19	0.87	-70.36
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)=C1	REAL250004944323	0	38	0.0	-57.16	317.96	2.23	-54.93
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004944324	0	34	0.0	-56.56	290.51	0.59	-55.97
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944325	0	34	0.0	-65.64	295.86	-0.87	-66.51
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944326	0	32	0.0	-45.29	293.36	1.53	-43.76
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944326	1	31	-1.0	-51.50	290.38	0.15	-51.35
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)=C1	REAL250004944327	0	33	-1.0	-49.91	299.22	0.72	-49.19
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)=C1	REAL250004944328	0	33	-1.0	-61.66	302.40	0.20	-61.46
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)=C1	REAL250004944329	0	41	0.0	-62.83	338.62	0.60	-62.23
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944330	0	41	-1.0	-48.66	339.55	1.26	-47.40
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944330	1	42	0.0	-48.24	339.48	1.80	-46.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=C1	REAL250004944331	0	39	0.0	-42.71	326.90	2.47	-40.24
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CCC1	REAL250004944332	0	37	0.0	-48.12	305.39	1.91	-46.21
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944333	0	36	0.0	-42.07	304.48	1.53	-40.54
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944334	0	39	0.0	-41.69	325.98	2.29	-39.40
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=C1	REAL250004944335	0	37	0.0	-40.07	316.24	2.25	-37.82
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)=C1	REAL250004944336	0	38	0.0	-71.74	318.77	0.99	-70.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)=C1	REAL250004944337	0	40	0.0	-59.51	323.21	2.25	-57.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250004944338	0	37	0.0	-66.76	308.27	1.68	-65.08
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250004944339	0	35	0.0	-64.53	298.90	0.46	-64.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)=C1	REAL250004944339	1	34	-1.0	-53.84	295.72	-0.90	-54.74
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)=C1	REAL250004944340	0	32	-1.0	-59.63	294.94	0.75	-58.88
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250004944341	0	37	0.0	-46.80	307.71	0.83	-45.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)=C1	REAL250004944342	0	38	0.0	-48.24	312.90	0.11	-48.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CNCCO2)=C1	REAL250004944342	1	37	-1.0	-49.74	309.82	-1.25	-50.99
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)=C1	REAL250004944343	0	36	-1.0	-51.57	312.05	0.87	-50.70
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250004944343	1	37	0.0	-45.45	316.87	1.14	-44.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)=C1	REAL250004944344	0	40	0.0	-68.21	330.73	2.38	-65.83
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)=C1	REAL250004944345	0	31	-1.0	-57.62	289.65	-1.10	-58.72
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944346	0	39	-1.0	-48.09	338.43	1.45	-46.64
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944346	1	40	0.0	-46.49	339.56	1.75	-44.74
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C1	REAL250004944347	0	35	0.0	-64.63	298.90	0.46	-64.17
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)=C1	REAL250004944347	1	34	-1.0	-53.83	295.72	-0.90	-54.73
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)=C1	REAL250004944348	0	42	0.0	-42.84	331.40	1.51	-41.33
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)=C1	REAL250004944349	0	40	0.0	-53.22	321.61	2.09	-51.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)=C1	REAL250004944350	0	36	-1.0	-51.86	308.61	0.62	-51.24
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250004944350	1	37	0.0	-47.57	311.63	0.97	-46.60
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944351	0	36	0.0	-58.58	304.86	1.42	-57.16
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944352	0	36	0.0	-42.74	300.04	1.49	-41.25
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004944353	0	34	0.0	-66.95	291.49	0.04	-66.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)=C1	REAL250004944354	0	40	0.0	-48.17	319.58	2.45	-45.72
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250004944355	0	36	0.0	-64.77	299.43	0.15	-64.62
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)=C1	REAL250004944356	0	32	-1.0	-61.25	294.80	-0.10	-61.35
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)=C1	REAL250004944357	0	40	0.0	-71.31	318.10	2.11	-69.20
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)=C1	REAL250004944358	0	40	0.0	-42.75	328.15	2.44	-40.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)=C1	REAL250004944359	0	40	0.0	-57.29	317.85	2.19	-55.10
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944360	0	39	0.0	-68.79	330.48	2.32	-66.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)CCC(C)C)=C1	REAL250004944361	0	41	-1.0	-48.53	343.19	1.39	-47.14
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)=C1	REAL250004944361	1	42	0.0	-47.00	344.32	1.70	-45.30
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])=C1	REAL250004944362	0	40	0.0	-66.12	328.22	1.37	-64.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)=C1	REAL250004944363	0	42	0.0	-42.75	331.43	1.51	-41.24
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)=C1	REAL250004944364	0	31	-1.0	-49.06	287.32	-0.46	-49.52
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=C1	REAL250004944364	1	32	0.0	-40.74	287.80	0.90	-39.84
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=C1	REAL250004944365	0	37	0.0	-45.69	303.73	1.72	-43.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)=C1	REAL250004944366	0	33	-1.0	-52.51	295.92	-4.53	-57.04
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CCC(C)C2)=C1	REAL250004944367	0	39	-1.0	-50.95	324.32	1.15	-49.80
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)=C1	REAL250004944367	1	40	0.0	-51.42	327.47	1.39	-50.03
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C2CCOC2)=C1	REAL250004944368	0	37	-1.0	-50.00	315.76	-1.27	-51.27
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)=C1	REAL250004944368	1	38	0.0	-53.50	311.76	-0.75	-54.25
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944369	0	42	0.0	-44.00	336.03	1.67	-42.33
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C1	REAL250004944370	0	35	0.0	-41.09	294.95	-1.71	-42.80
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C3NCCOC32)=C1	REAL250004944371	0	35	-1.0	-52.35	295.50	-1.16	-53.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)=C1	REAL250004944371	1	36	0.0	-53.33	297.96	0.86	-52.47
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944372	0	37	0.0	-42.92	315.81	-1.16	-44.08
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)=C1	REAL250004944373	0	38	0.0	-60.36	315.59	2.39	-57.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1	REAL250004944374	0	33	-1.0	-52.26	288.13	0.25	-52.01
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004944374	1	34	0.0	-49.58	291.26	0.37	-49.21
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2C)=C1	REAL250004944375	0	39	-1.0	-53.94	319.73	1.00	-52.94
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)=C1	REAL250004944375	1	40	0.0	-52.23	321.80	1.34	-50.89
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)=C1	REAL250004944376	0	40	0.0	-55.89	321.55	1.80	-54.09
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)C1	REAL250004944377	0	37	-1.0	-52.14	321.01	-1.13	-53.27
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)C1	REAL250004944377	1	38	0.0	-54.48	322.89	-0.86	-55.34
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)=C1	REAL250004944378	0	38	0.0	-76.31	319.53	0.13	-76.18
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250004944379	0	36	0.0	-70.20	304.40	0.17	-70.03
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)=C1	REAL250004944380	0	40	0.0	-61.07	331.16	2.70	-58.37
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944381	0	33	0.0	-43.80	282.81	0.70	-43.10
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)CC1	REAL250004944382	0	34	0.0	-49.22	295.72	1.18	-48.04
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944383	0	38	-1.0	-48.27	325.62	0.89	-47.38
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944383	1	39	0.0	-46.79	326.76	1.19	-45.60
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)=C1	REAL250004944384	0	32	-1.0	-52.81	294.27	0.88	-51.93
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@]2(N)CC[C@H](O)C2)=C1	REAL250004944385	0	37	-1.0	-54.19	314.20	-2.84	-57.03
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)=C1	REAL250004944385	1	38	0.0	-49.94	316.78	-2.64	-52.58
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)=C1	REAL250004944386	0	36	-1.0	-52.60	309.73	0.37	-52.23
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)=C1	REAL250004944387	0	36	0.0	-45.42	305.20	-0.49	-45.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23COC(CN2)C3)=C1	REAL250004944387	1	35	-1.0	-49.89	302.41	-1.72	-51.61
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004944388	0	37	0.0	-71.38	309.17	0.66	-70.72
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004944389	0	32	0.0	-66.93	282.95	0.78	-66.15
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250004944390	0	35	0.0	-65.87	298.15	1.69	-64.18
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944391	0	33	-1.0	-47.84	295.90	-0.15	-47.99
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944391	1	34	0.0	-46.36	296.99	0.18	-46.18
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1	REAL250004944392	0	33	-1.0	-54.39	287.93	-3.68	-58.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1	REAL250004944393	0	33	-1.0	-54.39	287.93	-3.68	-58.07
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250004944394	0	37	0.0	-59.95	306.85	1.60	-58.35
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)=C1	REAL250004944395	0	38	0.0	-71.07	324.31	1.41	-69.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)=C1	REAL250004944396	0	34	0.0	-55.07	304.09	-0.03	-55.10
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)=C1	REAL250004944396	1	33	-1.0	-52.55	300.63	-0.44	-52.99
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)=C1	REAL250004944397	0	40	0.0	-61.97	327.55	2.23	-59.74
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)C1	REAL250004944398	0	37	-1.0	-47.76	319.46	-1.13	-48.89
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2)C1	REAL250004944398	1	38	0.0	-47.97	322.43	-0.88	-48.85
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)=C1	REAL250004944399	0	40	0.0	-45.48	316.95	2.46	-43.02
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)=C1	REAL250004944400	0	40	0.0	-62.06	327.55	2.23	-59.83
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])=C1	REAL250004944401	0	34	0.0	-76.62	310.27	0.23	-76.39
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C1	REAL250004944402	0	37	0.0	-43.10	308.64	1.47	-41.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C1	REAL250004944403	0	37	0.0	-43.51	312.84	1.26	-42.25
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)=C1	REAL250004944404	0	40	0.0	-45.21	321.64	2.48	-42.73
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)=C1	REAL250004944405	0	34	0.0	-52.56	302.46	-0.10	-52.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)=C1	REAL250004944406	0	40	0.0	-47.17	320.61	2.25	-44.92
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)=C1	REAL250004944407	0	38	-1.0	-53.27	310.84	0.44	-52.83
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=C1	REAL250004944407	1	39	0.0	-47.63	313.14	0.82	-46.81
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)=C1	REAL250004944408	0	40	0.0	-47.20	320.59	2.24	-44.96
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=C1	REAL250004944409	0	37	0.0	-69.56	320.50	-0.96	-70.52
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)=C1	REAL250004944410	0	38	0.0	-45.36	316.72	2.48	-42.88
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)=C1	REAL250004944411	0	33	-1.0	-56.76	302.16	-0.20	-56.96
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)=C1	REAL250004944412	0	38	0.0	-70.17	324.14	1.37	-68.80
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=C1	REAL250004944413	0	37	0.0	-68.32	316.18	0.85	-67.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004944414	0	40	0.0	-75.07	335.11	1.63	-73.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C1	REAL250004944415	0	37	0.0	-71.94	312.89	0.77	-71.17
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250004944416	0	37	0.0	-54.51	308.08	0.60	-53.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)=C1	REAL250004944417	0	40	0.0	-39.59	327.83	2.61	-36.98
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944418	0	39	0.0	-65.67	323.66	1.20	-64.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C1	REAL250004944419	0	37	0.0	-65.61	314.14	1.10	-64.51
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944420	0	36	0.0	-55.27	309.17	1.58	-53.69
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)=C1	REAL250004944421	0	40	0.0	-70.77	327.45	1.30	-69.47
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944422	0	36	-1.0	-50.87	313.09	-1.46	-52.33
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)=C1	REAL250004944423	0	40	0.0	-68.02	327.28	2.13	-65.89
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)=C1	REAL250004944424	0	40	0.0	-42.74	329.26	2.18	-40.56
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)=C1	REAL250004944425	0	40	0.0	-42.71	329.24	2.18	-40.53
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)=C1	REAL250004944426	0	38	0.0	-49.71	316.99	-0.58	-50.29
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=C1	REAL250004944427	0	34	-1.0	-50.14	296.29	0.39	-49.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250004944427	1	35	0.0	-49.78	299.73	0.65	-49.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250004944428	0	33	0.0	-68.53	293.71	-0.31	-68.84
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)=C1	REAL250004944429	0	42	0.0	-57.74	336.83	2.03	-55.71
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C2CCCC2)=C1	REAL250004944430	0	39	-1.0	-49.09	324.08	1.39	-47.70
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)=C1	REAL250004944430	1	40	0.0	-48.21	326.73	1.70	-46.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)=C1	REAL250004944431	0	33	-1.0	-61.10	300.20	-0.37	-61.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)=C1	REAL250004944432	0	40	0.0	-66.85	327.39	1.17	-65.68
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)=C1	REAL250004944433	0	40	0.0	-43.57	329.12	2.11	-41.46
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)=C1	REAL250004944434	0	38	0.0	-69.04	321.10	-0.92	-69.96
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944435	0	37	0.0	-54.80	321.96	2.14	-52.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)=C1	REAL250004944436	0	40	0.0	-68.57	324.49	2.36	-66.21
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C)=C1	REAL250004944437	0	41	-1.0	-53.23	331.12	1.36	-51.87
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)=C1	REAL250004944437	1	42	0.0	-44.44	332.91	1.62	-42.82
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)=C1	REAL250004944438	0	40	0.0	-70.74	327.44	1.30	-69.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1	REAL250004944439	0	30	-1.0	-52.32	275.43	-0.04	-52.36
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)=C1	REAL250004944440	0	32	-1.0	-56.15	298.72	-1.14	-57.29
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)=C1	REAL250004944440	1	33	0.0	-85.78	302.18	-0.74	-86.52
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250004944441	0	37	0.0	-62.74	309.98	0.61	-62.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250004944442	0	35	0.0	-70.04	304.39	0.76	-69.28
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1	REAL250004944443	0	30	-1.0	-53.82	274.74	-0.03	-53.85
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCON)=C1	REAL250004944444	0	33	-1.0	-52.44	296.98	-0.31	-52.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)=C1	REAL250004944445	0	42	0.0	-44.35	340.02	1.80	-42.55
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)=C1	REAL250004944446	0	38	0.0	-49.14	313.17	1.01	-48.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CNC[C@@H](C)O2)=C1	REAL250004944446	1	37	-1.0	-49.25	310.09	-0.33	-49.58
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)=C1	REAL250004944447	0	34	0.0	-70.84	306.43	-1.86	-72.70
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)=C1	REAL250004944447	1	34	0.0	-88.09	306.33	-1.84	-89.93
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)=C1	REAL250004944447	1	33	-1.0	-49.70	302.97	-2.26	-51.96
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)=C1	REAL250004944448	0	40	0.0	-40.49	324.78	2.66	-37.83
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944449	0	33	-1.0	-47.21	295.60	-2.44	-49.65
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=C1	REAL250004944450	0	39	0.0	-44.03	318.00	1.03	-43.00
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=C1	REAL250004944451	0	39	0.0	-42.82	315.52	1.12	-41.70
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)=C1	REAL250004944452	0	40	0.0	-40.34	324.77	2.66	-37.68
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)=C1	REAL250004944453	0	38	0.0	-47.63	320.21	1.82	-45.81
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)=C1	REAL250004944454	0	42	0.0	-44.50	340.02	1.80	-42.70
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)=C1	REAL250004944455	0	40	0.0	-68.53	324.50	2.37	-66.16
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=C1	REAL250004944456	0	33	-1.0	-54.16	290.89	0.71	-53.45
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)=C1	REAL250004944457	0	38	0.0	-63.51	318.83	2.10	-61.41
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])=C1	REAL250004944458	0	38	0.0	-46.93	307.78	-0.93	-47.86
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944459	0	36	0.0	-44.31	301.37	0.52	-43.79
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944460	0	36	0.0	-44.15	301.34	0.52	-43.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250004944461	0	37	0.0	-56.67	308.27	0.64	-56.03
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)=C1	REAL250004944462	0	36	0.0	-76.94	310.50	-1.54	-78.48
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250004944463	0	29	-1.0	-44.71	268.48	-1.35	-46.06
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944464	0	36	-1.0	-49.43	316.93	-1.40	-50.83
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944465	0	35	-1.0	-48.26	304.12	0.11	-48.15
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1	REAL250004944465	1	36	0.0	-46.73	305.25	0.40	-46.33
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)=C1	REAL250004944466	0	40	0.0	-57.29	322.86	2.03	-55.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])=C1	REAL250004944467	0	36	0.0	-69.94	305.34	0.30	-69.64
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=C1	REAL250004944468	0	37	0.0	-47.57	308.75	1.13	-46.44
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004944469	0	31	0.0	-65.25	276.11	-0.39	-65.64
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)=C1	REAL250004944470	0	38	0.0	-59.87	314.83	0.98	-58.89
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)=C1	REAL250004944471	0	38	0.0	-73.65	313.88	2.02	-71.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)=C1	REAL250004944472	0	38	0.0	-69.67	320.01	-0.99	-70.66
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)=C1	REAL250004944473	0	38	0.0	-71.49	313.01	2.35	-69.14
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=C1	REAL250004944474	0	37	0.0	-68.43	311.33	0.59	-67.84
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)=C1	REAL250004944475	0	38	0.0	-72.62	323.20	1.50	-71.12
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)=C1	REAL250004944476	0	40	0.0	-56.81	323.56	2.00	-54.81
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)=C1	REAL250004944477	0	40	0.0	-66.16	329.70	1.15	-65.01
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)=C1	REAL250004944478	0	38	0.0	-51.97	314.11	1.98	-49.99
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)=C1	REAL250004944479	0	38	0.0	-57.91	318.24	2.09	-55.82
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250004944480	0	35	0.0	-78.20	303.11	0.79	-77.41
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250004944481	0	35	0.0	-60.67	298.34	1.49	-59.18
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2NCCO[C@H]2C)=C1	REAL250004944482	0	37	-1.0	-49.17	312.07	-0.84	-50.01
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)=C1	REAL250004944482	1	38	0.0	-41.38	315.26	0.47	-40.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)=C1	REAL250004944483	0	38	0.0	-43.10	310.45	2.14	-40.96
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=C1	REAL250004944484	0	37	0.0	-58.89	309.30	1.55	-57.34
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944485	0	41	0.0	-55.59	330.99	-0.26	-55.85
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944486	0	34	-1.0	-48.33	293.07	-1.85	-50.18
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944486	1	35	0.0	-45.25	295.99	-1.55	-46.80
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944487	0	34	-1.0	-48.16	292.88	-1.87	-50.03
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944487	1	35	0.0	-44.79	295.99	-1.55	-46.34
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944488	0	35	0.0	-43.33	296.42	-1.16	-44.49
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944489	0	33	0.0	-41.00	281.95	-0.59	-41.59
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944490	0	35	0.0	-43.39	296.43	-1.17	-44.56
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)CC12	REAL250004944491	0	37	0.0	-76.43	305.34	-0.65	-77.08
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944492	0	36	0.0	-39.17	298.36	0.22	-38.95
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)[C@H]2C[C@H]21	REAL250004944493	0	34	0.0	-70.90	292.78	-1.07	-71.97
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250004944494	0	36	0.0	-46.43	295.34	0.06	-46.37
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CCC1CC[NH2+]2	REAL250004944495	0	34	0.0	-47.21	286.62	-0.12	-47.33
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C(N)=N1	REAL250004944496	0	29	-1.0	-51.47	273.87	-1.81	-53.28
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CC(C1)C[NH2+]2	REAL250004944497	0	31	0.0	-47.54	272.00	-1.13	-48.67
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CCC(C[NH2+]1)C2	REAL250004944498	0	34	0.0	-45.14	287.05	-0.52	-45.66
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CC1C[NH2+]CCC2	REAL250004944499	0	37	0.0	-66.18	303.84	0.42	-65.76
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944500	0	32	-1.0	-44.74	290.53	-1.77	-46.51
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944500	1	33	0.0	-46.59	291.66	-1.47	-48.06
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944501	0	38	0.0	-43.46	317.92	-0.38	-43.84
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)S1	REAL250004944502	0	30	0.0	-80.50	289.95	-1.42	-81.92
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944503	0	38	0.0	-43.48	317.93	-0.38	-43.86
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944504	0	36	0.0	-59.30	304.77	0.20	-59.10
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944505	0	33	0.0	-56.15	277.63	-1.00	-57.15
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=CCC[NH2+]CC1	REAL250004944506	0	34	0.0	-71.76	286.61	0.04	-71.72
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944507	0	32	0.0	-67.88	274.52	-2.14	-70.02
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944508	0	38	0.0	-49.00	304.70	-1.42	-50.42
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944509	0	39	0.0	-45.12	303.49	-0.77	-45.89
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944510	0	36	0.0	-58.99	297.50	-0.62	-59.61
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[NH2+]C1	REAL250004944511	0	37	0.0	-53.32	312.85	-1.53	-54.85
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944512	0	35	-1.0	-49.30	320.07	-1.03	-50.33
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944512	1	36	0.0	-57.50	321.20	-0.73	-58.23
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944513	0	30	0.0	-49.39	268.84	-2.30	-51.69
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944514	0	32	0.0	-61.09	272.86	-2.28	-63.37
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944515	0	31	0.0	-77.94	276.63	-1.77	-79.71
CN1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)NCC1=O	REAL250004944516	0	33	-1.0	-44.99	294.71	-3.93	-48.92
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944517	0	33	0.0	-45.99	283.49	-1.31	-47.30
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C(C)[NH3+]	REAL250004944518	0	38	0.0	-44.25	301.16	-0.49	-44.74
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944519	0	41	0.0	-63.92	316.97	-0.46	-64.38
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944520	0	32	-1.0	-49.35	296.62	-1.85	-51.20
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944520	1	33	0.0	-51.98	299.71	-1.52	-53.50
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944521	0	36	0.0	-68.19	297.32	-1.13	-69.32
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC12CCC[NH2+]C2	REAL250004944522	0	37	0.0	-49.52	310.05	0.52	-49.00
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC[NH2+]1	REAL250004944523	0	36	0.0	-44.25	296.27	0.32	-43.93
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944524	0	33	0.0	-60.22	286.70	-0.62	-60.84
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CO1	REAL250004944525	0	30	0.0	-76.47	281.57	-2.43	-78.90
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CO1	REAL250004944525	1	29	-1.0	-51.24	278.11	-2.82	-54.06
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944526	0	29	-1.0	-47.33	268.74	-2.32	-49.65
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944527	0	33	0.0	-57.69	285.63	-2.72	-60.41
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944528	0	33	0.0	-61.41	287.42	-1.50	-62.91
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)(C1)C2	REAL250004944529	0	34	0.0	-81.86	297.73	-1.05	-82.91
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC2(CCC2)C1	REAL250004944530	0	36	-1.0	-47.16	304.93	-0.72	-47.88
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC2(CCC2)C1	REAL250004944530	1	37	0.0	-50.74	306.93	-0.44	-51.18
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944531	0	35	0.0	-80.71	309.20	0.59	-80.12
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944532	0	41	0.0	-50.43	324.06	-0.60	-51.03
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944533	0	36	0.0	-57.20	298.09	-0.07	-57.27
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944534	0	33	0.0	-70.83	286.85	-1.59	-72.42
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C(F)C1CC[NH2+]C1	REAL250004944535	0	33	0.0	-62.63	286.13	-0.79	-63.42
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944536	0	34	0.0	-49.94	289.26	-3.57	-53.51
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944537	0	35	-1.0	-46.13	310.78	-3.10	-49.23
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944538	0	33	0.0	-41.05	277.47	-1.56	-42.61
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944539	0	36	0.0	-68.21	301.03	-1.15	-69.36
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944540	0	36	0.0	-47.20	290.16	-1.08	-48.28
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944541	0	36	0.0	-58.41	294.48	-1.33	-59.74
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944542	0	39	0.0	-44.45	307.60	-0.70	-45.15
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944543	0	36	0.0	-68.91	301.95	-1.06	-69.97
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[NH2+]1	REAL250004944544	0	36	0.0	-62.53	301.39	-0.09	-62.62
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944545	0	30	0.0	-57.74	265.71	-2.16	-59.90
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2C=CC1[NH2+]C2	REAL250004944546	0	35	0.0	-59.07	291.89	-0.02	-59.09
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCC(C2CC2)[NH2+]1	REAL250004944547	0	37	0.0	-39.86	314.51	0.83	-39.03
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1[NH2+]CC12CCCC2	REAL250004944548	0	37	0.0	-48.13	306.62	-0.21	-48.34
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944549	0	37	0.0	-45.59	313.59	-1.72	-47.31
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944550	0	34	0.0	-60.43	288.23	-2.07	-62.50
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004944551	0	31	0.0	-44.40	267.32	-0.92	-45.32
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944552	0	37	0.0	-71.12	315.24	0.55	-70.57
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004944553	0	35	0.0	-61.32	296.55	-2.26	-63.58
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCOC1	REAL250004944554	0	37	0.0	-54.79	298.98	-2.03	-56.82
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944555	0	31	0.0	-46.87	268.59	-2.32	-49.19
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944556	0	29	-1.0	-43.47	286.22	-2.04	-45.51
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)OC(C[NH3+])=C1	REAL250004944557	0	33	0.0	-79.01	299.15	-1.73	-80.74
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)OC(CN)=C1	REAL250004944557	1	32	-1.0	-51.90	295.70	-2.14	-54.04
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944558	0	33	0.0	-46.81	293.40	-2.29	-49.10
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944559	0	36	0.0	-53.52	314.42	0.70	-52.82
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944560	0	37	0.0	-58.66	312.41	0.46	-58.20
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=CO1	REAL250004944561	0	28	-1.0	-55.09	268.71	-6.33	-61.42
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=CO1	REAL250004944561	1	29	0.0	-57.46	272.17	-5.94	-63.40
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1(F)F	REAL250004944562	0	30	0.0	-59.86	277.17	-2.03	-61.89
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004944563	0	37	0.0	-57.90	302.26	0.16	-57.74
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944564	0	37	0.0	-58.67	316.44	0.40	-58.27
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944565	0	39	0.0	-68.69	309.10	-0.23	-68.92
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004944566	0	31	0.0	-43.16	266.00	-0.95	-44.11
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944567	0	36	0.0	-54.44	301.89	-0.21	-54.65
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004944568	0	34	0.0	-35.67	277.93	0.44	-35.23
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004944569	0	34	0.0	-58.61	280.80	-0.66	-59.27
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004944570	0	34	0.0	-45.37	287.28	0.02	-45.35
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCC[NH2+]1	REAL250004944571	0	30	0.0	-42.18	261.48	-1.38	-43.56
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC[NH2+]CC1	REAL250004944572	0	33	0.0	-65.42	280.41	-0.80	-66.22
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004944573	0	29	-1.0	-53.26	272.61	-0.66	-53.92
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=C1	REAL250004944574	0	29	-1.0	-53.89	272.48	-0.64	-54.53
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=C1	REAL250004944575	0	33	0.0	-85.75	298.34	-0.50	-86.25
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCC[NH2+]C1	REAL250004944576	0	33	0.0	-59.27	280.30	-0.80	-60.07
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944577	0	31	-1.0	-45.32	271.07	-2.49	-47.81
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944577	1	32	0.0	-46.00	272.15	-2.19	-48.19
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944578	0	34	-1.0	-45.05	294.92	-1.83	-46.88
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944578	1	35	0.0	-47.14	295.04	-1.28	-48.42
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944579	0	32	0.0	-71.12	282.34	-2.00	-73.12
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944580	0	29	-1.0	-48.93	269.52	-6.97	-55.90
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944581	0	29	-1.0	-49.88	267.89	-0.32	-50.20
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944582	0	38	0.0	-43.27	313.23	0.50	-42.77
N[C@H](C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1=CC=CC=C1	REAL250004944583	0	32	-1.0	-49.64	292.22	-0.90	-50.54
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944584	0	38	0.0	-75.14	325.34	-0.44	-75.58
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944585	0	34	-1.0	-45.14	286.84	-1.69	-46.83
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250004944586	0	32	-1.0	-47.06	277.32	-1.93	-48.99
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250004944586	1	33	0.0	-49.72	281.24	-1.73	-51.45
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004944587	0	33	0.0	-76.56	298.33	-0.50	-77.06
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944588	0	35	0.0	-72.96	303.84	-1.22	-74.18
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=C1N	REAL250004944589	0	32	-1.0	-53.88	290.37	0.10	-53.78
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CC=C1N	REAL250004944590	0	32	-1.0	-54.87	290.27	0.11	-54.76
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=C1	REAL250004944591	0	32	-1.0	-49.98	295.01	-0.06	-50.04
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004944592	0	32	-1.0	-50.03	295.01	-0.07	-50.10
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944593	0	36	0.0	-63.74	298.09	-0.05	-63.79
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004944594	0	31	0.0	-42.92	271.55	-0.73	-43.65
CC(N)(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004944595	0	32	-1.0	-49.03	281.00	-1.60	-50.63
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004944595	1	33	0.0	-47.03	283.33	-1.24	-48.27
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944596	0	34	-1.0	-46.05	293.35	-1.69	-47.74
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944596	1	35	0.0	-46.58	294.30	-1.43	-48.01
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC[NH2+]C1	REAL250004944597	0	30	0.0	-57.70	262.54	-1.59	-59.29
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC12CC[NH2+]CC2	REAL250004944598	0	37	0.0	-65.91	307.21	0.58	-65.33
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944599	0	30	0.0	-66.06	276.75	-5.72	-71.78
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944599	1	29	-1.0	-45.53	273.46	-6.12	-51.65
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944600	0	35	0.0	-63.23	293.81	-2.90	-66.13
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944601	0	33	0.0	-42.14	292.89	0.15	-41.99
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944602	0	36	0.0	-60.91	294.50	-1.31	-62.22
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944603	0	33	0.0	-52.28	292.75	-0.14	-52.42
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944604	0	32	-1.0	-45.33	292.81	0.36	-44.97
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944605	0	32	0.0	-40.17	278.38	-0.90	-41.07
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944606	0	35	0.0	-52.27	299.93	-0.32	-52.59
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944607	0	30	0.0	-40.07	271.19	-0.70	-40.77
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[NH2+]CC1	REAL250004944608	0	37	0.0	-64.95	304.84	-1.79	-66.74
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1CCCC[NH2+]1	REAL250004944609	0	33	0.0	-40.75	280.39	-0.53	-41.28
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944610	0	32	-1.0	-45.48	300.93	-1.88	-47.36
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944610	1	33	0.0	-48.97	302.08	-1.58	-50.55
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944611	0	31	-1.0	-47.75	270.37	-2.20	-49.95
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944611	1	32	0.0	-45.17	273.44	-1.86	-47.03
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1CCC[NH2+]1	REAL250004944612	0	30	0.0	-43.18	262.66	-1.42	-44.60
N[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1=CC=CC=C1	REAL250004944613	0	32	-1.0	-47.33	292.23	-0.89	-48.22
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1CCCC[NH2+]1	REAL250004944614	0	33	0.0	-41.20	280.87	-0.60	-41.80
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944615	0	32	-1.0	-48.96	298.98	-1.90	-50.86
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944615	1	33	0.0	-49.00	302.07	-1.57	-50.57
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944616	0	31	-1.0	-47.80	270.38	-2.19	-49.99
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944616	1	32	0.0	-46.03	272.14	-2.20	-48.23
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944617	0	34	-1.0	-47.79	288.36	-1.55	-49.34
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944617	1	35	0.0	-45.81	291.48	-1.23	-47.04
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004944618	0	31	0.0	-69.90	274.32	-0.73	-70.63
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944619	0	33	0.0	-40.53	281.93	-0.47	-41.00
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944620	0	39	0.0	-67.38	320.52	0.63	-66.75
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1C[NH2+]CCO1	REAL250004944621	0	31	0.0	-62.24	272.49	-1.98	-64.22
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CNCCO1	REAL250004944621	1	30	-1.0	-50.21	269.32	-3.34	-53.55
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944622	0	30	0.0	-65.57	265.64	-2.37	-67.94
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944623	0	39	0.0	-70.24	320.52	0.64	-69.60
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944624	0	37	0.0	-69.61	314.64	-0.33	-69.94
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944625	0	31	-1.0	-47.99	275.76	-2.36	-50.35
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944625	1	32	0.0	-45.77	278.85	-2.03	-47.80
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CSCN1	REAL250004944626	0	27	-1.0	-46.58	260.72	-2.73	-49.31
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CSC[NH2+]1	REAL250004944626	1	28	0.0	-40.42	263.47	-1.52	-41.94
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944627	0	32	-1.0	-49.03	287.94	-4.07	-53.10
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944627	1	33	0.0	-48.05	291.02	-3.74	-51.79
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944628	0	34	-1.0	-47.94	297.26	-1.58	-49.52
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944628	1	35	0.0	-45.78	300.35	-1.25	-47.03
NC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1=CC=CC=C1	REAL250004944629	0	32	-1.0	-47.27	292.24	-0.89	-48.16
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944630	0	36	0.0	-65.93	298.07	-0.08	-66.01
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[NH2+]CC1	REAL250004944631	0	36	0.0	-53.79	294.14	-0.39	-54.18
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC[NH2+]C1	REAL250004944632	0	36	0.0	-45.26	294.09	-0.16	-45.42
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[NH2+]C1	REAL250004944633	0	33	0.0	-55.86	280.95	-1.06	-56.92
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[NH2+]C1	REAL250004944634	0	36	0.0	-50.93	295.54	0.20	-50.73
NC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CC=C1F	REAL250004944635	0	29	-1.0	-47.55	278.04	-0.56	-48.11
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944636	0	36	0.0	-76.49	301.02	-1.13	-77.62
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944637	0	36	0.0	-60.89	294.49	-1.31	-62.20
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944638	0	35	0.0	-42.47	291.60	-1.42	-43.89
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=N1	REAL250004944639	0	28	-1.0	-50.84	267.48	-1.59	-52.43
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004944640	0	29	-1.0	-46.58	261.13	-2.54	-49.12
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004944640	1	30	0.0	-48.70	263.02	-2.22	-50.92
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1COCCN1	REAL250004944641	0	30	-1.0	-46.21	268.57	-4.31	-50.52
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1COCC[NH2+]1	REAL250004944641	1	31	0.0	-40.68	271.55	-2.93	-43.61
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC[NH2+]1	REAL250004944642	0	33	0.0	-44.93	280.84	-0.81	-45.74
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944643	0	34	0.0	-41.39	289.43	-2.18	-43.57
O=C(CC1COCCN1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944643	1	33	-1.0	-50.01	288.88	-3.32	-53.33
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1COCCN1	REAL250004944644	0	30	-1.0	-46.17	268.57	-4.31	-50.48
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1COCC[NH2+]1	REAL250004944644	1	31	0.0	-40.61	271.55	-2.92	-43.53
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)S1	REAL250004944645	0	25	-1.0	-51.06	258.91	-2.52	-53.58
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944646	0	30	0.0	-61.98	273.14	-3.10	-65.08
NCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CS1	REAL250004944647	0	28	-1.0	-53.57	281.11	-4.03	-57.60
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CS1	REAL250004944647	1	29	0.0	-79.39	284.58	-3.63	-83.02
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944648	0	35	0.0	-62.24	295.29	-1.58	-63.82
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944649	0	28	-1.0	-46.47	276.97	-2.31	-48.78
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944650	0	32	0.0	-64.23	278.81	-2.06	-66.29
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)SC(N)=N1	REAL250004944651	0	28	-1.0	-50.84	275.98	-1.89	-52.73
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC[NH2+]1	REAL250004944652	0	37	0.0	-45.34	311.63	0.70	-44.64
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944653	0	33	-1.0	-57.92	295.67	-3.42	-61.34
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCCCC[NH2+]1	REAL250004944654	0	36	0.0	-39.55	292.42	-0.13	-39.68
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944655	0	32	0.0	-59.65	271.40	-2.41	-62.06
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C(O)=C1	REAL250004944656	0	30	-1.0	-55.75	281.25	-2.11	-57.86
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004944657	0	30	0.0	-79.11	281.27	-2.42	-81.53
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004944657	1	29	-1.0	-51.23	277.80	-2.81	-54.04
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CCC(CC1)[NH2+]2	REAL250004944658	0	34	0.0	-44.36	287.05	-0.61	-44.97
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1(F)CC[NH2+]C1	REAL250004944659	0	30	0.0	-56.00	267.64	-1.54	-57.54
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944660	0	35	0.0	-60.73	293.39	-3.21	-63.94
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944661	0	37	0.0	-42.82	317.29	-1.06	-43.88
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004944662	0	33	0.0	-41.56	282.23	-0.97	-42.53
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944663	0	29	-1.0	-44.54	274.22	-0.24	-44.78
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944664	0	29	-1.0	-43.96	269.19	-4.88	-48.84
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1C[NH2+]CC12CC2	REAL250004944665	0	34	0.0	-59.65	292.36	-0.43	-60.08
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944666	0	28	-1.0	-46.37	265.03	-2.74	-49.11
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944667	0	35	0.0	-68.68	285.79	-1.56	-70.24
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC12CC[NH2+]C2	REAL250004944668	0	34	0.0	-69.46	294.33	-0.27	-69.73
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C[NH2+]C1	REAL250004944669	0	30	0.0	-54.34	264.10	-1.85	-56.19
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944670	0	30	0.0	-63.44	269.44	-3.30	-66.74
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944671	0	28	0.0	-43.88	266.96	-0.91	-44.79
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944671	1	27	-1.0	-47.83	263.98	-2.29	-50.12
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1([NH2+]C2CC2)CCC1	REAL250004944672	0	37	0.0	-45.34	313.52	0.90	-44.44
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=N1	REAL250004944673	0	31	0.0	-68.21	288.67	-3.30	-71.51
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=N1	REAL250004944673	1	30	-1.0	-45.02	285.20	-3.70	-48.72
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944674	0	29	-1.0	-46.70	272.80	-1.73	-48.43
CN1N=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=C1N	REAL250004944675	0	29	-1.0	-57.72	275.98	-2.24	-59.96
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944676	0	32	-1.0	-52.38	288.62	0.02	-52.36
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944677	0	41	0.0	-39.75	326.73	0.96	-38.79
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944678	0	37	0.0	-59.84	312.22	-1.83	-61.67
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944679	0	37	-1.0	-45.15	313.22	-1.16	-46.31
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944679	1	38	0.0	-47.38	313.06	-0.64	-48.02
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944680	0	35	0.0	-41.44	300.49	0.04	-41.40
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004944681	0	33	0.0	-46.83	278.97	-0.53	-47.36
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944682	0	32	0.0	-40.66	278.09	-0.91	-41.57
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944683	0	35	0.0	-40.41	299.59	-0.15	-40.56
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944684	0	33	0.0	-38.71	289.82	-0.19	-38.90
NC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1=CSC=N1	REAL250004944685	0	28	-1.0	-53.51	279.86	-3.98	-57.49
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944686	0	34	0.0	-69.26	292.35	-1.45	-70.71
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944687	0	36	0.0	-57.19	296.78	-0.20	-57.39
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=N1	REAL250004944688	0	32	0.0	-85.16	297.88	-4.13	-89.29
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944689	0	33	0.0	-64.29	281.85	-0.76	-65.05
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1C[NH2+]CCO1	REAL250004944690	0	31	0.0	-62.19	272.47	-1.98	-64.17
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1CNCCO1	REAL250004944690	1	30	-1.0	-50.23	269.29	-3.34	-53.57
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004944691	0	28	-1.0	-55.58	268.52	-1.69	-57.27
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004944692	0	33	0.0	-44.91	281.30	-1.62	-46.53
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C[NH2+]CCO1	REAL250004944693	0	34	0.0	-46.03	286.50	-2.34	-48.37
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CNCCO1	REAL250004944693	1	33	-1.0	-46.19	283.40	-3.70	-49.89
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944694	0	32	-1.0	-47.96	285.63	-1.57	-49.53
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944694	1	33	0.0	-44.08	290.44	-1.30	-45.38
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944695	0	36	0.0	-65.37	304.28	-0.02	-65.39
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=N1	REAL250004944696	0	27	-1.0	-53.80	263.22	-3.54	-57.34
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944697	0	35	-1.0	-44.65	312.03	-0.99	-45.64
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944697	1	36	0.0	-45.50	313.16	-0.69	-46.19
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1C[NH2+]CCO1	REAL250004944698	0	31	0.0	-63.02	272.46	-1.98	-65.00
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1CNCCO1	REAL250004944698	1	30	-1.0	-50.43	269.29	-3.35	-53.78
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944699	0	38	0.0	-41.70	305.00	-0.92	-42.62
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250004944700	0	36	0.0	-52.49	295.20	-0.35	-52.84
NC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCC1	REAL250004944701	0	32	-1.0	-48.34	282.18	-1.82	-50.16
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCC1	REAL250004944701	1	33	0.0	-46.03	285.23	-1.46	-47.49
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944702	0	32	0.0	-56.39	278.48	-1.02	-57.41
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944703	0	32	-1.0	-48.42	291.58	0.03	-48.39
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944704	0	32	0.0	-42.20	275.27	-1.03	-43.23
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944705	0	30	0.0	-65.04	265.07	-2.41	-67.45
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC[NH2+]1	REAL250004944706	0	36	0.0	-46.20	293.17	0.00	-46.20
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944707	0	32	0.0	-62.52	273.02	-2.27	-64.79
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=C1	REAL250004944708	0	28	-1.0	-57.16	268.37	-2.54	-59.70
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944709	0	33	0.0	-44.63	289.77	-0.39	-45.02
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCC[NH2+]CC1	REAL250004944710	0	36	0.0	-68.27	291.64	-0.33	-68.60
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944711	0	36	0.0	-41.56	301.70	-0.01	-41.57
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CCCC[NH2+]C1	REAL250004944712	0	36	0.0	-55.09	291.43	-0.25	-55.34
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CC=N1	REAL250004944713	0	32	0.0	-68.16	293.66	-2.35	-70.51
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CC=N1	REAL250004944713	1	31	-1.0	-48.01	290.20	-2.76	-50.77
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944714	0	35	0.0	-66.11	304.08	-0.12	-66.23
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=C1	REAL250004944715	0	31	-1.0	-55.95	288.49	-1.70	-57.65
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004944716	0	32	-1.0	-53.45	292.51	0.26	-53.19
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944717	0	37	-1.0	-48.13	314.83	-1.07	-49.20
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944717	1	38	0.0	-46.03	317.92	-0.74	-46.77
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944718	0	36	0.0	-61.27	302.69	-1.12	-62.39
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2CCC1[NH2+]C2	REAL250004944719	0	37	0.0	-40.19	297.09	0.38	-39.81
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944720	0	38	0.0	-41.13	304.98	-0.92	-42.05
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944721	0	39	0.0	-40.28	321.94	0.51	-39.77
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1CSCN1	REAL250004944722	0	27	-1.0	-45.87	260.90	-2.89	-48.76
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1CSC[NH2+]1	REAL250004944722	1	28	0.0	-41.33	263.28	-1.53	-42.86
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944723	0	33	0.0	-44.22	277.33	-0.72	-44.94
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944724	0	29	-1.0	-48.94	269.50	-6.97	-55.91
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944725	0	35	-1.0	-47.35	297.93	-1.29	-48.64
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944725	1	36	0.0	-50.43	301.07	-1.05	-51.48
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944726	0	38	-1.0	-47.36	310.64	-0.85	-48.21
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944726	1	39	0.0	-49.01	309.74	-0.37	-49.38
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1NOC2CCCC21	REAL250004944727	0	34	-1.0	-47.99	289.32	-1.50	-49.49
NC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCOC1	REAL250004944728	0	33	-1.0	-48.04	288.65	-3.67	-51.71
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCOC1	REAL250004944728	1	34	0.0	-53.68	285.19	-3.20	-56.88
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944729	0	38	0.0	-43.01	309.59	-0.78	-43.79
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944730	0	39	0.0	-58.05	320.56	0.88	-57.17
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944731	0	31	-1.0	-44.81	289.77	-3.07	-47.88
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250004944732	0	39	0.0	-64.27	318.15	-0.34	-64.61
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944733	0	31	0.0	-39.45	268.56	-4.17	-43.62
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1C2NCCOC21	REAL250004944734	0	31	-1.0	-48.36	276.93	-3.79	-52.15
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1C2[NH2+]CCOC21	REAL250004944734	1	32	0.0	-50.94	271.53	-1.59	-52.53
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944735	0	33	0.0	-41.34	289.37	-3.60	-44.94
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1C2CCC[NH2+]C21	REAL250004944736	0	34	0.0	-58.90	288.78	-0.09	-58.99
NC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004944737	0	29	-1.0	-48.74	261.72	-2.20	-50.94
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004944737	1	30	0.0	-45.31	268.03	-1.92	-47.23
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944738	0	35	-1.0	-50.11	293.31	-1.43	-51.54
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944738	1	36	0.0	-51.10	295.40	-1.11	-52.21
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1N	REAL250004944739	0	28	-1.0	-48.00	274.27	-2.27	-50.27
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944740	0	36	0.0	-53.46	295.15	-0.65	-54.11
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944741	0	32	0.0	-44.16	289.16	-3.86	-48.02
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944741	1	31	-1.0	-42.01	285.68	-4.25	-46.26
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944742	0	39	0.0	-60.64	305.46	0.06	-60.58
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004944743	0	32	0.0	-75.87	293.35	-2.33	-78.20
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944744	0	28	-1.0	-42.99	270.18	-2.65	-45.64
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCOC1	REAL250004944745	0	37	0.0	-52.30	307.08	-2.30	-54.60
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944746	0	39	0.0	-58.06	320.57	0.89	-57.17
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944747	0	38	-1.0	-50.49	316.50	-0.79	-51.28
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944747	1	39	0.0	-50.50	318.98	-0.61	-51.11
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)(C1)CO2	REAL250004944748	0	35	0.0	-73.19	304.74	-3.05	-76.24
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944749	0	33	-1.0	-44.50	293.03	-3.58	-48.08
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944750	0	39	0.0	-59.36	308.20	-0.59	-59.95
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCC1	REAL250004944751	0	39	0.0	-54.05	318.38	-0.13	-54.18
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944752	0	34	0.0	-60.69	285.85	-2.59	-63.28
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944753	0	32	0.0	-67.65	278.01	-2.27	-69.92
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1C[NH2+]CC12CCC2	REAL250004944754	0	37	0.0	-60.67	306.13	-0.01	-60.68
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944755	0	36	0.0	-59.00	304.72	0.26	-58.74
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944756	0	30	0.0	-47.40	269.30	-1.26	-48.66
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944757	0	34	-1.0	-47.96	297.24	-1.58	-49.54
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944757	1	35	0.0	-45.78	300.34	-1.26	-47.04
NC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=CC=N1	REAL250004944758	0	28	-1.0	-49.23	267.85	-1.56	-50.79
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCOC1	REAL250004944759	0	37	0.0	-62.56	311.43	-2.85	-65.41
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC[NH2+]1	REAL250004944760	0	39	0.0	-56.68	318.72	0.55	-56.13
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC(OC)C1	REAL250004944761	0	37	0.0	-38.73	310.98	-1.37	-40.10
N[C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[C@H](O)C1	REAL250004944762	0	33	-1.0	-50.47	287.78	-5.28	-55.75
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[C@H](O)C1	REAL250004944762	1	34	0.0	-48.55	290.38	-5.08	-53.63
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)[NH2+]C1	REAL250004944763	0	39	0.0	-39.42	315.14	0.48	-38.94
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12COC(C[NH2+]1)C2	REAL250004944765	0	32	0.0	-43.89	278.79	-2.93	-46.82
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12COC(CN1)C2	REAL250004944765	1	31	-1.0	-46.46	276.00	-4.15	-50.61
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944766	0	33	0.0	-67.28	282.03	-1.78	-69.06
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=CC[NH2+]C1	REAL250004944767	0	28	0.0	-64.72	256.53	-1.67	-66.39
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944768	0	31	-1.0	-47.14	287.94	-1.11	-48.25
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944770	0	29	-1.0	-47.50	268.53	-2.61	-50.11
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944770	1	30	0.0	-43.00	271.67	-2.28	-45.28
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944771	0	29	-1.0	-46.93	263.45	-6.06	-52.99
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944772	0	37	0.0	-78.74	300.45	-0.62	-79.36
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944773	0	29	-1.0	-46.93	263.45	-6.06	-52.99
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1CCC[NH2+]C1	REAL250004944774	0	33	0.0	-59.33	280.27	-0.80	-60.13
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)SC=C1	REAL250004944775	0	30	0.0	-46.95	283.31	-1.49	-48.44
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944776	0	34	0.0	-68.66	297.89	-1.03	-69.69
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004944777	0	37	0.0	-62.24	310.41	0.47	-61.77
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CC(C[NH2+]1)CCC2	REAL250004944778	0	37	0.0	-43.50	296.64	0.12	-43.38
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944779	0	37	0.0	-68.64	311.73	-0.89	-69.53
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=CO1	REAL250004944780	0	30	0.0	-53.12	277.66	-2.48	-55.60
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=CO1	REAL250004944780	1	29	-1.0	-53.12	274.20	-2.89	-56.01
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004944781	0	37	0.0	-40.71	304.30	0.40	-40.31
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944782	0	36	0.0	-59.52	301.11	-0.21	-59.73
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944783	0	39	0.0	-71.31	312.23	-0.24	-71.55
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944784	0	37	0.0	-39.37	313.73	0.77	-38.60
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944785	0	30	-1.0	-45.66	279.11	-0.51	-46.17
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944786	0	33	-1.0	-46.68	293.67	-3.40	-50.08
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944787	0	36	-1.0	-49.24	308.00	-3.15	-52.39
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944787	1	37	0.0	-47.87	309.84	-2.57	-50.44
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944788	0	36	0.0	-44.11	290.56	0.02	-44.09
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944789	0	36	0.0	-60.35	301.11	-0.21	-60.56
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944790	0	30	0.0	-73.98	283.87	-2.21	-76.19
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004944791	0	33	0.0	-41.56	282.23	-0.97	-42.53
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250004944792	0	33	0.0	-42.35	286.41	-1.18	-43.53
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944793	0	33	0.0	-41.50	288.45	-0.40	-41.90
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C[NH2+]C1	REAL250004944794	0	34	0.0	-59.47	295.08	-0.80	-60.27
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944795	0	39	0.0	-60.23	315.75	0.21	-60.02
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C[NH2+]1	REAL250004944796	0	36	0.0	-43.68	295.21	0.05	-43.63
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)OC=C1	REAL250004944797	0	30	0.0	-50.66	276.03	-2.53	-53.19
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944799	0	32	0.0	-51.98	293.55	-2.59	-54.57
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944799	1	31	-1.0	-46.01	290.35	-2.95	-48.96
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944800	0	34	-1.0	-49.56	284.44	-2.01	-51.57
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944800	1	35	0.0	-46.78	286.74	-1.63	-48.41
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2(CCC2)C[NH2+]1	REAL250004944801	0	37	0.0	-41.25	309.40	0.35	-40.90
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1(CF)CC[NH2+]C1	REAL250004944802	0	33	0.0	-59.70	286.47	-0.98	-60.68
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)[NH2+]C1	REAL250004944803	0	36	0.0	-45.52	294.19	-0.20	-45.72
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944804	0	33	0.0	-67.08	294.10	-3.39	-70.47
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1[NH2+]CCC12CC2	REAL250004944805	0	34	0.0	-43.56	290.29	0.03	-43.53
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944806	0	39	0.0	-80.13	319.27	-0.38	-80.51
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCCCC1	REAL250004944807	0	38	-1.0	-46.62	301.50	-0.14	-46.76
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCCCC1	REAL250004944807	1	39	0.0	-50.13	295.89	-0.32	-50.45
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004944808	0	37	0.0	-43.69	300.26	0.14	-43.55
NC1=CN(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)N=C1	REAL250004944809	0	29	-1.0	-53.02	275.74	-2.64	-55.66
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944810	0	34	0.0	-68.15	297.80	-1.00	-69.15
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944811	0	33	0.0	-65.96	289.78	-1.59	-67.55
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944812	0	36	0.0	-72.00	308.65	-0.82	-72.82
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944813	0	33	0.0	-69.98	286.47	-1.67	-71.65
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004944814	0	33	0.0	-53.79	281.66	-1.84	-55.63
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944815	0	31	-1.0	-46.85	289.76	-2.98	-49.83
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC12CCC2	REAL250004944816	0	37	0.0	-58.55	313.09	-0.00	-58.55
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)[NH2+]1	REAL250004944817	0	36	0.0	-38.17	301.40	0.15	-38.02
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944818	0	37	0.0	-43.00	296.86	-0.13	-43.13
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C12CC1CC[NH2+]CC2	REAL250004944819	0	37	0.0	-67.54	304.04	0.49	-67.05
NC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCCCO1	REAL250004944820	0	36	-1.0	-52.19	305.91	-2.67	-54.86
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2(C1)CCC[NH2+]2	REAL250004944821	0	37	0.0	-62.98	305.14	0.09	-62.89
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944822	0	35	0.0	-63.63	297.26	-1.24	-64.87
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944823	0	33	0.0	-63.44	287.72	-1.34	-64.78
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944824	0	32	0.0	-53.34	282.76	-0.86	-54.20
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC2CC21	REAL250004944825	0	36	-1.0	-50.60	301.43	-0.67	-51.27
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC2CC21	REAL250004944825	1	37	0.0	-48.72	304.01	-0.59	-49.31
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944826	0	36	0.0	-68.21	301.03	-1.15	-69.36
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944827	0	32	-1.0	-47.38	286.67	-3.90	-51.28
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC[NH2+]C1	REAL250004944828	0	36	0.0	-55.17	299.95	-0.32	-55.49
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944829	0	36	0.0	-42.41	302.67	-0.36	-42.77
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944830	0	36	0.0	-41.13	302.81	-0.27	-41.40
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCO1	REAL250004944831	0	34	0.0	-47.38	290.57	-3.02	-50.40
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC=CC1	REAL250004944832	0	30	-1.0	-46.61	269.86	-2.05	-48.66
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC=CC1	REAL250004944832	1	31	0.0	-48.91	273.30	-1.79	-50.70
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944833	0	29	0.0	-66.62	267.31	-2.75	-69.37
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944834	0	38	0.0	-57.34	310.02	-0.43	-57.77
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCC[NH2+]1	REAL250004944835	0	39	0.0	-57.80	312.78	0.51	-57.29
NC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCCC1	REAL250004944836	0	35	-1.0	-45.92	295.66	-1.17	-47.09
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCCC1	REAL250004944836	1	36	0.0	-48.42	295.03	-0.68	-49.10
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944837	0	38	-1.0	-45.80	323.92	-0.79	-46.59
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944837	1	39	0.0	-47.06	325.53	-0.37	-47.43
CC(N)(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C(F)(F)F	REAL250004944838	0	28	-1.0	-45.10	270.23	-2.93	-48.03
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=N1	REAL250004944839	0	29	-1.0	-57.05	273.78	-2.81	-59.86
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1[NH2+]CCC12CCC2	REAL250004944840	0	37	0.0	-44.16	301.18	0.55	-43.61
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[C@@H]([NH3+])C1	REAL250004944841	0	36	0.0	-66.98	301.33	-1.28	-68.26
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944842	0	35	-1.0	-49.05	309.79	-3.10	-52.15
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944842	1	36	0.0	-48.10	312.88	-2.77	-50.87
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944843	0	36	0.0	-41.99	302.70	-0.34	-42.33
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CO1	REAL250004944844	0	34	0.0	-66.20	294.62	-3.36	-69.56
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944845	0	33	0.0	-52.93	295.56	-0.30	-53.23
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944846	0	36	0.0	-65.82	298.07	-0.08	-65.90
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944847	0	37	-1.0	-49.82	304.77	-1.10	-50.92
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944847	1	38	0.0	-43.52	306.51	-0.82	-44.34
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944848	0	36	0.0	-68.01	301.02	-1.14	-69.15
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944849	0	37	0.0	-73.63	309.70	-1.72	-75.35
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944850	0	32	-1.0	-46.13	294.82	-3.36	-49.49
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC1	REAL250004944851	0	39	0.0	-76.58	311.14	-0.68	-77.26
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944852	0	35	-1.0	-48.96	304.38	0.07	-48.89
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004944853	0	32	0.0	-82.71	294.26	-2.41	-85.12
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=NO1	REAL250004944854	0	28	-1.0	-52.32	272.29	-3.58	-55.90
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=NO1	REAL250004944854	1	29	0.0	-82.45	275.75	-3.18	-85.63
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944855	0	33	0.0	-59.72	283.55	-1.83	-61.55
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944856	0	39	0.0	-50.48	316.85	-0.23	-50.71
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1(C2CC2)CC[NH2+]C1	REAL250004944857	0	37	0.0	-56.30	303.41	0.57	-55.73
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944858	0	37	0.0	-71.26	307.00	-1.58	-72.84
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944859	0	37	0.0	-44.81	292.94	-0.47	-45.28
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1[NH2+]CCC1C1CC1	REAL250004944860	0	37	0.0	-45.75	309.60	0.55	-45.20
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944861	0	32	-1.0	-43.70	293.57	-1.79	-45.49
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)C[C@@H]12	REAL250004944862	0	31	0.0	-68.18	277.91	-1.68	-69.86
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCNC1	REAL250004944863	0	33	-1.0	-43.62	293.19	-2.18	-45.80
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC[NH2+]C1	REAL250004944863	1	34	0.0	-56.20	296.19	-0.90	-57.10
NOCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944864	0	29	-1.0	-48.84	270.57	-2.75	-51.59
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944865	0	37	0.0	-61.71	312.75	-1.82	-63.53
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CO1	REAL250004944866	0	37	0.0	-71.67	313.82	-2.65	-74.32
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944867	0	38	0.0	-44.69	313.41	-0.80	-45.49
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004944868	0	34	0.0	-47.07	286.75	-1.43	-48.50
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004944868	1	33	-1.0	-46.08	283.67	-2.77	-48.85
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004944869	0	30	0.0	-68.22	280.00	-4.30	-72.52
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=NN1	REAL250004944869	1	30	0.0	-84.87	279.91	-4.28	-89.15
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1	REAL250004944869	1	29	-1.0	-46.02	276.54	-4.71	-50.73
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944870	0	36	0.0	-38.67	298.37	0.21	-38.46
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004944871	0	37	0.0	-68.34	304.23	0.06	-68.28
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944872	0	29	-1.0	-45.81	268.65	-4.81	-50.62
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944873	0	35	0.0	-41.70	288.67	-1.31	-43.01
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944874	0	35	0.0	-43.03	291.57	-1.41	-44.44
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944875	0	36	0.0	-39.19	298.38	0.22	-38.97
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)(C1)[NH2+]C2	REAL250004944876	0	34	0.0	-45.85	293.76	-0.62	-46.47
NC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1=CC=NS1	REAL250004944877	0	28	-1.0	-47.87	279.18	-3.11	-50.98
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944878	0	38	0.0	-43.39	313.57	-0.64	-44.03
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944879	0	36	0.0	-65.78	298.07	-0.07	-65.85
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944880	0	29	-1.0	-50.81	264.49	-1.73	-52.54
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C[NH2+]C2	REAL250004944881	0	34	0.0	-65.37	290.92	-0.27	-65.64
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1=CC[NH2+]C1	REAL250004944882	0	37	0.0	-57.10	311.27	0.07	-57.03
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC[NH2+]C1	REAL250004944883	0	39	0.0	-44.32	306.24	1.04	-43.28
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1(C2CCC[NH2+]2)CC1	REAL250004944884	0	37	0.0	-61.50	308.92	1.08	-60.42
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944885	0	34	0.0	-45.17	281.37	-3.37	-48.54
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944886	0	32	0.0	-43.12	274.92	-1.92	-45.04
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944887	0	32	0.0	-43.14	274.93	-1.93	-45.07
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944888	0	33	0.0	-59.09	281.12	-1.72	-60.81
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC[NH2+]C1	REAL250004944889	0	39	0.0	-67.64	312.89	-0.02	-67.66
NC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC=CCC1	REAL250004944890	0	36	-1.0	-49.84	303.71	-0.66	-50.50
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC=CCC1	REAL250004944890	1	37	0.0	-47.69	307.23	-0.08	-47.77
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)(C1)OC2	REAL250004944891	0	32	0.0	-74.02	284.07	-3.98	-78.00
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944892	0	32	-1.0	-43.96	301.14	-1.77	-45.73
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=C1F	REAL250004944893	0	29	-1.0	-56.91	276.21	-0.56	-57.47
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2(C1)CC[NH2+]C2	REAL250004944894	0	37	0.0	-63.90	303.12	0.15	-63.75
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)S1	REAL250004944895	0	28	-1.0	-49.42	281.55	-3.78	-53.20
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)S1	REAL250004944895	1	29	0.0	-76.52	285.03	-3.39	-79.91
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944896	0	33	0.0	-68.42	297.81	-2.44	-70.86
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944896	1	32	-1.0	-47.76	294.34	-2.84	-50.60
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944897	0	41	0.0	-50.88	326.90	-0.59	-51.47
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944898	0	32	-1.0	-45.92	290.53	-3.84	-49.76
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944899	0	32	-1.0	-54.43	294.86	-2.65	-57.08
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944899	1	32	-1.0	-46.76	295.54	-2.61	-49.37
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944900	0	31	-1.0	-48.09	275.74	-2.36	-50.45
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944900	1	32	0.0	-45.34	278.83	-2.03	-47.37
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC[NH2+]C1	REAL250004944901	0	36	0.0	-55.25	296.44	-0.42	-55.67
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944902	0	32	0.0	-68.40	283.19	-2.26	-70.66
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)=NO1	REAL250004944903	0	32	0.0	-85.83	297.27	-2.41	-88.24
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944904	0	33	0.0	-47.92	282.66	-1.34	-49.26
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944905	0	34	0.0	-56.94	288.34	-1.47	-58.41
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004944906	0	34	0.0	-71.38	287.57	-0.34	-71.72
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CO1	REAL250004944907	0	34	0.0	-66.85	293.61	-3.43	-70.28
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC([NH3+])CCO1	REAL250004944908	0	37	0.0	-60.15	306.53	-2.79	-62.94
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)C[C@H]12	REAL250004944909	0	37	0.0	-60.47	302.08	-0.50	-60.97
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=CC[NH2+]CCC1	REAL250004944910	0	34	0.0	-68.91	286.57	-0.09	-69.00
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC[NH2+]C12CCC2	REAL250004944911	0	37	0.0	-56.47	303.88	0.13	-56.34
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC([NH3+])C1	REAL250004944912	0	33	0.0	-66.40	284.90	-1.86	-68.26
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944913	0	34	0.0	-68.89	294.68	-0.94	-69.83
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004944914	0	35	0.0	-50.07	289.76	-2.37	-52.44
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)O1	REAL250004944915	0	37	0.0	-62.43	307.48	-0.69	-63.12
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=COC2=C1CNC2	REAL250004944916	0	30	-1.0	-53.28	280.80	-2.71	-55.99
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1=COC2=C1C[NH2+]C2	REAL250004944916	1	31	0.0	-69.94	284.27	-1.20	-71.14
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)C21	REAL250004944917	0	37	0.0	-41.76	290.15	0.17	-41.59
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944918	0	36	0.0	-54.96	297.15	-0.42	-55.38
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C[NH2+]1	REAL250004944919	0	37	0.0	-57.60	308.91	-0.77	-58.37
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CN1	REAL250004944919	1	36	-1.0	-50.76	306.24	-1.98	-52.74
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250004944920	0	36	0.0	-64.94	303.28	-1.29	-66.23
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC=CC1	REAL250004944921	0	34	0.0	-51.34	287.70	-0.46	-51.80
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC2CC1C[NH2+]C2	REAL250004944922	0	37	0.0	-69.94	297.19	0.31	-69.63
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1CC[NH2+]C12CC2	REAL250004944923	0	34	0.0	-55.97	292.25	-0.38	-56.35
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944924	0	39	0.0	-59.51	318.43	0.12	-59.39
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944925	0	33	0.0	-76.73	291.20	-1.63	-78.36
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944926	0	33	0.0	-69.57	292.45	-1.58	-71.15
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CN=C3)C[C@H]12	REAL250004944927	0	31	0.0	-75.18	276.69	-1.65	-76.83
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C2	REAL250004944928	0	37	0.0	-52.50	302.44	-0.68	-53.18
NC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCCOC1	REAL250004944929	0	36	-1.0	-50.50	301.63	-2.99	-53.49
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CCCOC1	REAL250004944929	1	37	0.0	-47.07	306.38	-2.40	-49.47
O=C([N-]S(=O)(=O)C1=CC=CN=C1)C1C=CC[NH2+]C1	REAL250004944930	0	31	0.0	-58.53	271.92	-0.95	-59.48
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC(F)(F)C1	REAL250004944931	0	29	-1.0	-41.97	273.77	-2.31	-44.28
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944932	0	33	-1.0	-45.81	285.65	-3.28	-49.09
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250004944932	1	34	0.0	-40.09	288.85	-1.97	-42.06
O=C([N-]S(=O)(=O)C1=CC=CN=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004944933	0	34	0.0	-41.70	284.11	-0.30	-42.00
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944934	0	37	0.0	-44.76	306.04	-1.80	-46.56
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250004944935	0	37	0.0	-41.97	317.48	-1.45	-43.42
NC(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC2CC2C1	REAL250004944936	0	36	-1.0	-46.21	303.98	-0.42	-46.63
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC2CC2C1	REAL250004944936	1	37	0.0	-49.30	305.06	0.06	-49.24
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C=N1	REAL250004944937	0	33	0.0	-81.09	302.89	-2.62	-83.71
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C[NH2+]1	REAL250004944938	0	33	0.0	-56.48	282.85	-0.89	-57.37
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944939	0	38	-1.0	-47.60	323.27	1.21	-46.39
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944939	1	39	0.0	-45.72	324.34	1.48	-44.24
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944940	0	38	-1.0	-50.20	320.10	1.41	-48.79
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944940	1	39	0.0	-45.73	324.34	1.48	-44.25
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944941	0	39	0.0	-43.62	324.77	1.82	-41.80
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944942	0	37	0.0	-41.55	310.03	2.47	-39.08
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944943	0	39	0.0	-43.60	324.77	1.82	-41.78
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944944	0	40	0.0	-39.77	326.71	3.20	-36.57
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)[C@H]2C[C@H]21	REAL250004944945	0	38	0.0	-74.12	321.31	1.96	-72.16
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCCC1	REAL250004944946	0	40	0.0	-49.97	323.69	3.05	-46.92
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C12CCC1CC[NH2+]2	REAL250004944947	0	38	0.0	-49.75	314.87	2.71	-47.04
CN1C=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C(N)=N1	REAL250004944948	0	33	-1.0	-54.72	302.22	1.20	-53.52
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C12CC(C1)C[NH2+]2	REAL250004944949	0	35	0.0	-50.30	300.35	1.93	-48.37
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C12CCC(C[NH2+]1)C2	REAL250004944950	0	38	0.0	-48.70	315.31	2.51	-46.19
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944951	0	36	-1.0	-47.27	318.86	1.25	-46.02
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944951	1	37	0.0	-47.14	320.00	1.55	-45.59
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944952	0	42	0.0	-43.70	346.28	2.60	-41.10
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944953	0	42	0.0	-43.68	346.27	2.60	-41.08
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944954	0	40	0.0	-61.52	333.10	3.21	-58.31
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944955	0	37	0.0	-58.13	305.99	2.00	-56.13
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1=CCC[NH2+]CC1	REAL250004944956	0	38	0.0	-74.62	314.98	3.06	-71.56
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944957	0	36	0.0	-69.80	302.85	0.84	-68.96
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944958	0	42	0.0	-51.83	333.03	1.61	-50.22
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944959	0	40	0.0	-61.73	326.96	2.35	-59.38
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004944960	0	34	0.0	-50.13	297.30	0.71	-49.42
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944961	0	36	0.0	-43.19	301.23	0.78	-42.41
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004944962	0	35	0.0	-80.98	304.98	1.27	-79.71
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944963	0	37	0.0	-47.16	311.82	1.71	-45.45
CC(C)C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C(C)[NH3+]	REAL250004944964	0	42	0.0	-66.07	328.18	2.09	-63.98
N#CCCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944965	0	36	-1.0	-52.23	324.95	1.17	-51.06
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944965	1	37	0.0	-52.71	328.04	1.50	-51.21
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944966	0	40	0.0	-69.59	325.67	1.83	-67.76
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC[NH2+]1	REAL250004944967	0	40	0.0	-47.39	324.35	3.53	-43.86
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004944968	0	37	0.0	-61.63	315.04	2.41	-59.22
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=CO1	REAL250004944969	0	34	0.0	-79.17	309.92	0.62	-78.55
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=CO1	REAL250004944969	1	33	-1.0	-54.85	306.46	0.21	-54.64
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944970	0	33	-1.0	-50.30	297.10	0.69	-49.61
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944971	0	37	0.0	-58.95	313.96	0.15	-58.80
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004944972	0	37	0.0	-62.30	315.79	1.49	-60.81
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CC=C3)(C1)C2	REAL250004944973	0	38	0.0	-84.86	326.08	1.98	-82.88
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944974	0	40	0.0	-58.48	326.69	2.85	-55.63
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004944975	0	37	0.0	-72.70	315.21	1.42	-71.28
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944976	0	38	0.0	-52.95	317.60	-0.57	-53.52
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944977	0	37	0.0	-41.38	305.80	1.46	-39.92
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004944978	0	40	0.0	-69.93	329.36	1.88	-68.05
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944979	0	40	0.0	-48.14	318.51	1.85	-46.29
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004944980	0	40	0.0	-59.25	322.85	1.65	-57.60
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944981	0	40	0.0	-70.91	330.22	1.94	-68.97
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC[NH2+]1	REAL250004944982	0	40	0.0	-65.08	329.76	2.92	-62.16
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944983	0	34	0.0	-58.87	294.07	0.81	-58.06
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944984	0	38	0.0	-65.51	316.61	0.81	-64.70
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004944985	0	35	0.0	-44.98	299.33	2.41	-42.57
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944986	0	35	0.0	-48.67	296.93	0.56	-48.11
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944987	0	40	0.0	-54.88	342.77	3.71	-51.17
NCC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)N=CO1	REAL250004944988	0	32	-1.0	-57.46	297.05	-3.34	-60.80
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)N=CO1	REAL250004944988	1	33	0.0	-58.13	300.52	-2.94	-61.07
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004944989	0	35	0.0	-42.25	292.69	2.16	-40.09
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944990	0	40	0.0	-55.53	330.25	2.77	-52.76
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004944991	0	38	0.0	-40.72	304.67	3.43	-37.29
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004944992	0	38	0.0	-61.06	309.22	2.31	-58.75
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004944993	0	38	0.0	-48.92	315.70	3.01	-45.91
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CCC[NH2+]1	REAL250004944994	0	34	0.0	-43.11	290.54	1.66	-41.45
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CC[NH2+]CC1	REAL250004944995	0	37	0.0	-67.34	308.76	2.23	-65.11
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=C1	REAL250004944996	0	33	-1.0	-56.76	300.96	2.36	-54.40
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C=C1	REAL250004944997	0	33	-1.0	-57.33	300.83	2.37	-54.96
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004944998	0	33	0.0	-67.77	289.17	0.23	-67.54
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CCC[NH2+]C1	REAL250004944999	0	37	0.0	-62.46	308.63	2.22	-60.24
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945000	0	35	-1.0	-47.13	300.67	0.86	-46.27
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945000	1	36	0.0	-46.61	300.89	0.83	-45.78
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945001	0	38	-1.0	-47.65	323.26	1.19	-46.46
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945001	1	39	0.0	-45.72	324.34	1.48	-44.24
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945002	0	36	0.0	-73.24	310.67	1.02	-72.22
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945003	0	33	-1.0	-50.27	300.33	-3.97	-54.24
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945004	0	32	-1.0	-50.62	282.60	-0.11	-50.73
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945004	1	33	0.0	-45.95	285.69	0.22	-45.73
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945005	0	33	-1.0	-52.53	296.24	2.66	-49.87
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945006	0	42	0.0	-42.84	342.29	3.23	-39.61
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945007	0	42	0.0	-77.60	353.67	2.58	-75.02
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945008	0	38	-1.0	-47.55	315.18	1.35	-46.20
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCCC1	REAL250004945009	0	36	-1.0	-53.19	305.59	1.10	-52.09
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCCC1	REAL250004945009	1	37	0.0	-53.31	309.57	1.30	-52.01
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945010	0	39	0.0	-75.23	332.17	1.80	-73.43
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004945011	0	30	-1.0	-49.08	273.57	0.01	-49.07
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945012	0	40	0.0	-65.50	326.43	2.92	-62.58
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945013	0	33	0.0	-57.17	289.42	1.31	-55.86
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004945014	0	35	0.0	-43.98	299.86	2.29	-41.69
CC(N)(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004945015	0	36	-1.0	-49.42	309.35	1.49	-47.93
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004945015	1	37	0.0	-50.84	310.25	1.78	-49.06
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945016	0	33	0.0	-44.41	284.83	0.26	-44.15
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945017	0	38	-1.0	-51.97	320.28	1.22	-50.75
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945017	1	39	0.0	-49.49	322.36	1.55	-47.94
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CC[NH2+]C1	REAL250004945018	0	34	0.0	-56.43	289.92	1.44	-54.99
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945019	0	34	0.0	-67.56	305.09	-2.71	-70.27
NCC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945019	1	33	-1.0	-48.04	301.79	-3.11	-51.15
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945020	0	39	0.0	-65.00	322.16	0.08	-64.92
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945021	0	37	0.0	-43.12	321.22	3.16	-39.96
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004945022	0	40	0.0	-61.73	322.86	1.69	-60.04
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945023	0	37	0.0	-53.68	321.08	2.88	-50.80
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945024	0	36	0.0	-41.18	306.71	2.11	-39.07
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945025	0	39	0.0	-53.84	328.27	2.69	-51.15
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945026	0	34	0.0	-41.16	299.53	2.32	-38.84
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@H]1CCCC[NH2+]1	REAL250004945027	0	37	0.0	-42.13	309.21	2.41	-39.72
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945028	0	33	0.0	-43.47	284.74	1.29	-42.18
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945029	0	35	-1.0	-47.17	300.65	0.86	-46.31
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945029	1	36	0.0	-46.17	301.80	1.17	-45.00
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1CCC[NH2+]1	REAL250004945030	0	34	0.0	-44.27	291.04	1.59	-42.68
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1CCCC[NH2+]1	REAL250004945031	0	37	0.0	-42.14	309.22	2.41	-39.73
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945032	0	35	-1.0	-47.82	299.41	0.52	-47.30
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945032	1	36	0.0	-46.64	300.49	0.82	-45.82
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945033	0	38	-1.0	-47.34	318.74	1.51	-45.83
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945033	1	39	0.0	-46.35	319.81	1.80	-44.55
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004945034	0	35	0.0	-72.33	302.66	2.28	-70.05
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945035	0	37	0.0	-41.69	310.06	2.46	-39.23
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1C[NH2+]CCO1	REAL250004945036	0	35	0.0	-65.50	300.82	0.92	-64.58
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CNCCO1	REAL250004945036	1	34	-1.0	-53.41	297.65	-0.43	-53.84
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945037	0	33	0.0	-43.18	289.54	1.61	-41.57
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945038	0	34	0.0	-67.74	294.04	0.64	-67.10
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945039	0	35	-1.0	-47.39	306.05	0.69	-46.70
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945039	1	36	0.0	-46.36	307.19	0.98	-45.38
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CSCN1	REAL250004945040	0	31	-1.0	-48.59	289.26	0.12	-48.47
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CSC[NH2+]1	REAL250004945040	1	32	0.0	-44.12	290.36	1.48	-42.64
COCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945041	0	36	-1.0	-48.23	318.22	-1.03	-49.26
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945041	1	37	0.0	-48.58	319.36	-0.72	-49.30
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945042	0	33	0.0	-43.43	284.74	1.28	-42.15
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945043	0	38	-1.0	-47.37	327.55	1.47	-45.90
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945043	1	39	0.0	-46.35	328.68	1.77	-44.58
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945044	0	40	0.0	-52.19	326.35	2.90	-49.29
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945045	0	33	0.0	-62.88	285.07	0.12	-62.76
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC[NH2+]CC1	REAL250004945046	0	40	0.0	-55.89	322.48	2.59	-53.30
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC[NH2+]C1	REAL250004945047	0	40	0.0	-45.68	322.46	2.83	-42.85
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC[NH2+]C1	REAL250004945048	0	37	0.0	-59.35	309.48	1.96	-57.39
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC[NH2+]C1	REAL250004945049	0	40	0.0	-56.56	322.80	3.28	-53.28
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945050	0	33	0.0	-44.41	284.82	0.26	-44.15
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945051	0	33	0.0	-44.41	284.83	0.26	-44.15
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004945052	0	40	0.0	-78.85	329.36	1.88	-76.97
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004945053	0	40	0.0	-61.66	322.84	1.69	-59.97
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945054	0	39	0.0	-43.36	319.93	1.56	-41.80
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C=N1	REAL250004945055	0	32	-1.0	-54.03	295.82	1.45	-52.58
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004945056	0	33	-1.0	-52.13	288.07	0.50	-51.63
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004945056	1	34	0.0	-53.22	290.89	0.75	-52.47
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1COCCN1	REAL250004945057	0	34	-1.0	-49.41	297.62	-1.23	-50.64
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC[NH2+]1	REAL250004945058	0	37	0.0	-47.63	309.19	2.21	-45.42
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945059	0	38	0.0	-41.87	317.79	0.80	-41.07
O=C(CC1COCCN1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945059	1	37	-1.0	-52.58	317.23	-0.30	-52.88
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1COCCN1	REAL250004945060	0	34	-1.0	-48.85	296.91	-1.29	-50.14
NC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)S1	REAL250004945061	0	29	-1.0	-54.11	287.26	0.52	-53.59
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945062	0	34	0.0	-63.97	301.48	-0.21	-64.18
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945063	0	39	0.0	-64.62	323.53	1.40	-63.22
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945064	0	36	0.0	-66.45	307.15	0.96	-65.49
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CCCCC[NH2+]1	REAL250004945065	0	40	0.0	-40.44	320.66	2.90	-37.54
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945066	0	36	0.0	-42.39	300.03	0.82	-41.57
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)O1	REAL250004945067	0	34	0.0	-81.67	309.61	0.62	-81.05
NCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)O1	REAL250004945067	1	33	-1.0	-56.14	306.15	0.21	-55.93
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C12CCC(CC1)[NH2+]2	REAL250004945068	0	38	0.0	-46.39	313.80	2.52	-43.87
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1(F)CC[NH2+]C1	REAL250004945069	0	34	0.0	-56.86	296.03	1.47	-55.39
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945070	0	39	0.0	-62.62	321.73	-0.22	-62.84
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945071	0	32	-1.0	-50.64	282.60	-0.11	-50.75
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945071	1	33	0.0	-45.94	285.68	0.22	-45.72
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004945072	0	37	0.0	-42.40	310.58	2.01	-40.39
COCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945073	0	33	-1.0	-46.45	297.53	-1.86	-48.31
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1C[NH2+]CC12CC2	REAL250004945074	0	38	0.0	-61.15	320.71	2.59	-58.56
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945075	0	32	-1.0	-46.45	296.00	0.34	-46.11
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945076	0	39	0.0	-70.53	314.12	1.36	-69.17
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CC12CC[NH2+]C2	REAL250004945077	0	38	0.0	-60.59	322.73	2.80	-57.79
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C[NH2+]C1	REAL250004945078	0	34	0.0	-56.26	292.43	1.16	-55.10
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945079	0	34	0.0	-64.59	300.00	-0.49	-65.08
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945080	0	32	0.0	-45.15	295.29	2.10	-43.05
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945080	1	31	-1.0	-50.88	292.31	0.73	-50.15
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945081	0	33	-1.0	-50.23	301.14	1.33	-48.90
CN1N=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C=C1N	REAL250004945082	0	33	-1.0	-60.79	304.33	0.80	-59.99
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945083	0	41	0.0	-56.68	342.51	1.20	-55.48
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945084	0	41	-1.0	-47.67	341.49	1.84	-45.83
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945084	1	42	0.0	-45.68	342.57	2.14	-43.54
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945085	0	39	0.0	-42.46	328.83	3.04	-39.42
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004945086	0	37	0.0	-49.79	307.30	2.48	-47.31
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945087	0	36	0.0	-41.80	306.43	2.11	-39.69
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945088	0	39	0.0	-41.45	327.93	2.88	-38.57
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945089	0	37	0.0	-39.79	316.41	2.85	-36.94
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945090	0	38	0.0	-71.13	320.70	1.49	-69.64
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945091	0	40	0.0	-58.79	325.12	2.79	-56.00
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945092	0	37	0.0	-66.18	310.18	2.23	-63.95
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1C[NH2+]CCO1	REAL250004945093	0	35	0.0	-65.52	300.82	0.93	-64.59
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1CNCCO1	REAL250004945093	1	34	-1.0	-53.59	297.64	-0.43	-54.02
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=N1	REAL250004945094	0	32	-1.0	-58.50	296.86	1.34	-57.16
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004945095	0	37	0.0	-46.02	309.64	1.37	-44.65
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C[NH2+]CCO1	REAL250004945096	0	38	0.0	-47.16	314.85	0.68	-46.48
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CNCCO1	REAL250004945096	1	37	-1.0	-48.53	311.75	-0.68	-49.21
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945097	0	36	-1.0	-50.66	315.66	1.40	-49.26
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945097	1	37	0.0	-46.14	317.12	1.77	-44.37
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945098	0	40	0.0	-67.45	332.64	2.96	-64.49
NC1=CN=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C=N1	REAL250004945099	0	31	-1.0	-56.76	291.58	-0.53	-57.29
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945100	0	39	-1.0	-50.47	338.41	2.00	-48.47
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945100	1	40	0.0	-46.07	341.50	2.33	-43.74
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@H]1C[NH2+]CCO1	REAL250004945101	0	35	0.0	-65.48	300.83	0.92	-64.56
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@H]1CNCCO1	REAL250004945101	1	34	-1.0	-53.59	297.64	-0.43	-54.02
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945102	0	42	0.0	-42.01	333.33	2.06	-39.95
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCCC1	REAL250004945103	0	40	0.0	-55.85	322.40	2.68	-53.17
NC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CCC1	REAL250004945104	0	36	-1.0	-51.11	310.54	1.21	-49.90
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CCC1	REAL250004945104	1	37	0.0	-47.04	313.58	1.55	-45.49
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945105	0	36	0.0	-58.00	306.81	1.99	-56.01
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945106	0	36	0.0	-44.52	301.00	1.98	-42.54
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945107	0	34	0.0	-66.42	293.41	0.61	-65.81
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCCC[NH2+]1	REAL250004945108	0	40	0.0	-49.91	321.52	3.00	-46.91
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945109	0	36	0.0	-63.92	301.36	0.75	-63.17
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)N=C1	REAL250004945110	0	32	-1.0	-60.16	296.72	0.48	-59.68
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CCC[NH2+]CC1	REAL250004945111	0	40	0.0	-71.32	320.06	2.68	-68.64
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945112	0	40	0.0	-42.47	330.06	3.02	-39.45
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CCCC[NH2+]C1	REAL250004945113	0	40	0.0	-56.67	319.77	2.76	-53.91
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945114	0	39	0.0	-68.09	332.41	2.90	-65.19
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945115	0	41	-1.0	-47.48	345.11	1.97	-45.51
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945115	1	42	0.0	-46.44	346.25	2.28	-44.16
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945116	0	40	0.0	-65.15	330.13	1.94	-63.21
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945117	0	42	0.0	-42.05	333.33	2.05	-40.00
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1CSCN1	REAL250004945118	0	31	-1.0	-48.56	289.27	0.12	-48.44
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1CSC[NH2+]1	REAL250004945118	1	32	0.0	-42.36	291.61	1.47	-40.89
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945119	0	37	0.0	-45.25	305.68	2.29	-42.96
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945120	0	33	-1.0	-51.93	297.85	-3.95	-55.88
CC1CCC(N)(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945121	0	39	-1.0	-50.47	326.28	1.72	-48.75
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945121	1	40	0.0	-53.01	330.05	1.95	-51.06
NC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CCOC1	REAL250004945122	0	37	-1.0	-46.99	318.10	-0.62	-47.61
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CCOC1	REAL250004945122	1	38	0.0	-46.98	320.41	-0.37	-47.35
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945123	0	42	0.0	-43.28	337.94	2.20	-41.08
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945124	0	35	0.0	-41.39	296.93	-1.18	-42.57
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1C2NCCOC21	REAL250004945125	0	35	-1.0	-50.63	296.93	-0.59	-51.22
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1C2[NH2+]CCOC21	REAL250004945125	1	36	0.0	-45.34	296.88	0.84	-44.50
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945126	0	37	0.0	-42.29	317.72	-0.62	-42.91
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1C2CCC[NH2+]C21	REAL250004945127	0	38	0.0	-60.62	317.51	2.97	-57.65
NC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004945128	0	33	-1.0	-51.28	290.06	0.83	-50.45
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004945128	1	34	0.0	-49.02	293.23	0.95	-48.07
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945129	0	39	-1.0	-52.79	321.65	1.57	-51.22
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945129	1	40	0.0	-54.10	323.75	1.89	-52.21
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945130	0	40	0.0	-61.05	325.30	2.41	-58.64
COC1CC(N)(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945131	0	37	-1.0	-47.27	321.42	-0.56	-47.83
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945131	1	38	0.0	-56.83	324.82	-0.27	-57.10
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945132	0	38	0.0	-76.75	321.46	0.59	-76.16
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945133	0	36	0.0	-69.48	306.34	0.74	-68.74
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945134	0	40	0.0	-61.15	333.21	3.15	-58.00
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945135	0	33	0.0	-43.44	284.74	1.29	-42.15
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004945136	0	34	0.0	-50.68	296.01	2.02	-48.66
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945137	0	38	-1.0	-47.36	327.55	1.47	-45.89
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945137	1	39	0.0	-46.36	328.68	1.77	-44.59
NC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=CC=N1	REAL250004945138	0	32	-1.0	-52.59	296.20	1.47	-51.12
N[C@]1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC[C@H](O)C1	REAL250004945139	0	37	-1.0	-53.64	316.11	-2.25	-55.89
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC[C@H](O)C1	REAL250004945139	1	38	0.0	-52.04	318.74	-2.09	-54.13
CC1(C(N)C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004945140	0	36	-1.0	-48.22	312.96	0.94	-47.28
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C12COC(C[NH2+]1)C2	REAL250004945141	0	36	0.0	-47.66	307.17	0.06	-47.60
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C12COC(CN1)C2	REAL250004945141	1	35	-1.0	-50.58	303.64	-1.13	-51.71
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945142	0	37	0.0	-68.82	310.42	1.22	-67.60
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1=CC[NH2+]C1	REAL250004945143	0	32	0.0	-67.54	284.88	1.37	-66.17
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1=CCC[NH2+]C1	REAL250004945144	0	35	0.0	-66.87	300.08	2.26	-64.61
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945145	0	33	-1.0	-47.08	297.87	0.44	-46.64
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945145	1	34	0.0	-43.70	300.00	0.74	-42.96
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945146	0	33	-1.0	-53.29	289.85	-3.10	-56.39
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945147	0	33	-1.0	-53.29	289.85	-3.10	-56.39
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@H]1CCC[NH2+]C1	REAL250004945148	0	37	0.0	-62.45	308.64	2.20	-60.25
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945149	0	38	0.0	-70.91	326.22	1.86	-69.05
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C=CO1	REAL250004945150	0	34	0.0	-53.95	306.03	0.51	-53.44
NCC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C=CO1	REAL250004945150	1	33	-1.0	-51.71	302.55	0.11	-51.60
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945151	0	40	0.0	-62.82	329.48	2.82	-60.00
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945152	0	37	-1.0	-49.54	321.18	-0.58	-50.12
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945152	1	38	0.0	-50.10	324.33	-0.30	-50.40
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945153	0	40	0.0	-44.53	318.89	2.96	-41.57
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945154	0	40	0.0	-62.85	329.47	2.82	-60.03
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945155	0	34	0.0	-76.19	312.20	0.81	-75.38
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004945156	0	37	0.0	-42.43	310.58	2.01	-40.42
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250004945157	0	37	0.0	-42.46	311.07	1.98	-40.48
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C[NH2+]1	REAL250004945158	0	40	0.0	-44.28	323.55	3.03	-41.25
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)OC=C1	REAL250004945159	0	34	0.0	-51.41	304.39	0.45	-50.96
CC1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)[NH2+]C1	REAL250004945160	0	40	0.0	-46.66	322.54	2.79	-43.87
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945161	0	38	-1.0	-52.37	313.00	1.05	-51.32
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945161	1	39	0.0	-49.71	315.38	1.40	-48.31
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)[NH2+]C1	REAL250004945162	0	40	0.0	-46.67	322.53	2.78	-43.89
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945163	0	37	0.0	-68.98	322.43	-0.38	-69.36
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1[NH2+]CCC12CC2	REAL250004945164	0	38	0.0	-44.84	318.64	3.06	-41.78
NC1=CN(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)N=C1	REAL250004945165	0	33	-1.0	-56.25	304.09	0.37	-55.88
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945166	0	38	0.0	-69.92	326.05	1.82	-68.10
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945167	0	37	0.0	-68.56	318.11	1.43	-67.13
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945168	0	40	0.0	-74.42	337.03	2.20	-72.22
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945169	0	37	0.0	-71.42	314.81	1.35	-70.07
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004945170	0	37	0.0	-54.93	310.00	1.17	-53.76
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)[NH2+]1	REAL250004945171	0	40	0.0	-39.42	329.74	3.19	-36.23
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945172	0	39	0.0	-65.26	325.59	1.77	-63.49
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC1	REAL250004945173	0	37	0.0	-65.53	316.07	1.67	-63.86
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945174	0	36	0.0	-54.79	311.10	2.16	-52.63
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945175	0	40	0.0	-69.93	329.36	1.88	-68.05
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945176	0	36	-1.0	-53.32	313.08	-0.94	-54.26
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC[NH2+]C1	REAL250004945177	0	40	0.0	-67.32	329.20	2.68	-64.64
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945178	0	40	0.0	-42.57	331.16	2.73	-39.84
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945179	0	40	0.0	-42.48	331.15	2.74	-39.74
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCCO1	REAL250004945180	0	38	0.0	-51.40	318.13	0.05	-51.35
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC=CC1	REAL250004945181	0	34	-1.0	-49.67	298.20	0.96	-48.71
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC=CC1	REAL250004945181	1	35	0.0	-51.64	301.63	1.22	-50.42
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945182	0	33	0.0	-68.22	295.64	0.27	-67.95
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945183	0	42	0.0	-70.78	337.50	2.36	-68.42
NC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CCCC1	REAL250004945184	0	39	-1.0	-48.49	324.16	1.90	-46.59
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CCCC1	REAL250004945184	1	40	0.0	-47.63	328.66	2.29	-45.34
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=N1	REAL250004945185	0	33	-1.0	-59.79	302.13	0.19	-59.60
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC[C@@H]([NH3+])C1	REAL250004945186	0	40	0.0	-65.76	329.31	1.75	-64.01
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945187	0	40	0.0	-42.47	331.15	2.74	-39.73
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CO1	REAL250004945188	0	38	0.0	-70.54	323.04	-0.37	-70.91
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945189	0	37	0.0	-54.31	323.90	2.72	-51.59
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945190	0	40	0.0	-67.95	326.41	2.90	-65.05
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945191	0	41	-1.0	-47.43	337.46	2.16	-45.27
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945191	1	42	0.0	-43.99	334.84	2.20	-41.79
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945192	0	40	0.0	-69.94	329.36	1.87	-68.07
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945193	0	30	-1.0	-51.97	277.36	0.42	-51.55
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=NO1	REAL250004945194	0	32	-1.0	-55.59	300.64	-0.55	-56.14
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=NO1	REAL250004945194	1	33	0.0	-84.77	304.11	-0.14	-84.91
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945195	0	37	0.0	-62.11	311.53	1.14	-60.97
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CC=C3)C[C@@H]12	REAL250004945196	0	35	0.0	-69.61	306.29	1.36	-68.25
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945197	0	30	-1.0	-52.00	277.36	0.42	-51.58
NOCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945198	0	33	-1.0	-51.81	298.91	0.27	-51.54
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945199	0	42	0.0	-44.98	341.75	2.18	-42.80
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)O1	REAL250004945200	0	38	0.0	-49.74	315.09	1.43	-48.31
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)O1	REAL250004945200	1	37	-1.0	-48.62	312.03	0.10	-48.52
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=C1	REAL250004945201	0	34	0.0	-70.69	308.36	-1.25	-71.94
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=NN1	REAL250004945201	1	34	0.0	-87.19	308.26	-1.25	-88.44
NCC1=NNC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)=C1	REAL250004945201	1	33	-1.0	-49.61	304.90	-1.66	-51.27
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945202	0	40	0.0	-39.76	326.71	3.20	-36.56
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945203	0	33	-1.0	-48.54	297.01	-1.79	-50.33
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945204	0	39	0.0	-42.06	317.01	1.68	-40.38
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945205	0	39	0.0	-43.38	319.93	1.57	-41.81
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945206	0	40	0.0	-39.76	326.70	3.20	-36.56
CC12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CC=C3)(C1)[NH2+]C2	REAL250004945207	0	38	0.0	-49.24	322.12	2.43	-46.81
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945208	0	42	0.0	-45.02	341.80	2.20	-42.82
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945209	0	40	0.0	-67.95	326.41	2.91	-65.04
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945210	0	33	-1.0	-53.95	292.82	1.17	-52.78
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C[NH2+]C2	REAL250004945211	0	38	0.0	-68.04	319.58	2.73	-65.31
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945212	0	38	0.0	-46.05	309.70	-0.43	-46.48
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945213	0	36	0.0	-43.51	303.27	1.06	-42.45
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945214	0	36	0.0	-43.47	303.27	1.06	-42.41
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945215	0	37	0.0	-60.73	309.51	1.29	-59.44
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CC=C3)(C1)OC2	REAL250004945216	0	36	0.0	-75.98	312.24	-0.95	-76.93
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945217	0	29	-1.0	-46.21	269.87	-0.78	-46.99
CCOCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945218	0	36	-1.0	-46.64	319.38	-0.88	-47.52
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945219	0	35	-1.0	-50.77	304.09	0.65	-50.12
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945219	1	36	0.0	-46.36	307.18	0.98	-45.38
CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC[NH2+]C1	REAL250004945220	0	40	0.0	-56.30	324.79	2.53	-53.77
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945221	0	36	0.0	-69.52	307.27	0.84	-68.68
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945222	0	37	0.0	-49.74	310.99	1.67	-48.07
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945223	0	31	0.0	-64.70	278.02	0.19	-64.51
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945224	0	38	0.0	-59.35	316.73	1.52	-57.83
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004945225	0	38	0.0	-73.09	315.80	2.59	-70.50
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CO1	REAL250004945226	0	38	0.0	-71.25	322.37	-0.40	-71.65
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1=CC[NH2+]CCC1	REAL250004945227	0	38	0.0	-70.88	314.89	2.92	-67.96
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC([NH3+])C1	REAL250004945228	0	37	0.0	-67.65	313.24	1.16	-66.49
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C1	REAL250004945229	0	38	0.0	-70.85	323.02	2.05	-68.80
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945230	0	40	0.0	-55.90	325.99	2.56	-53.34
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250004945231	0	40	0.0	-67.53	330.79	1.78	-65.75
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CC=CC1	REAL250004945232	0	38	0.0	-55.49	316.02	2.55	-52.94
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1CC[NH2+]C12CC2	REAL250004945233	0	38	0.0	-57.35	320.62	2.62	-54.73
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CC=C3)C[C@H]12	REAL250004945234	0	35	0.0	-77.80	305.04	1.39	-76.41
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)C1C=CC[NH2+]C1	REAL250004945235	0	35	0.0	-59.82	300.24	2.06	-57.76
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945236	0	37	-1.0	-49.38	314.70	-0.20	-49.58
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250004945236	1	38	0.0	-41.15	317.19	1.06	-40.09
O=C([N-]S(=O)(=O)CC1=CC=CC=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004945237	0	38	0.0	-42.86	312.60	2.71	-40.15
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)C[NH2+]1	REAL250004945238	0	37	0.0	-56.04	310.92	2.15	-53.89
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945239	0	36	-1.0	-48.56	318.75	0.29	-48.27
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945239	1	37	0.0	-46.31	321.17	0.86	-45.45
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945240	0	36	-1.0	-48.35	318.75	0.29	-48.06
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945240	1	37	0.0	-45.54	321.85	0.62	-44.92
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945241	0	37	0.0	-43.72	322.28	1.01	-42.71
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250004945242	0	35	0.0	-41.95	307.80	1.58	-40.37
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945243	0	37	0.0	-42.58	322.25	1.01	-41.57
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250004945244	0	33	0.0	-48.51	297.86	1.05	-47.46
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945245	0	34	-1.0	-48.30	314.44	0.36	-47.94
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945245	1	35	0.0	-47.01	317.52	0.70	-46.31
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945246	0	35	0.0	-55.81	303.50	1.16	-54.65
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945247	0	34	0.0	-67.76	300.35	0.03	-67.73
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004945248	0	32	0.0	-49.74	294.79	-0.12	-49.86
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945249	0	34	0.0	-61.06	298.69	-0.11	-61.17
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250004945250	0	33	0.0	-78.19	302.48	0.40	-77.79
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945251	0	35	0.0	-46.24	309.47	0.87	-45.37
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)C1	REAL250004945252	0	35	0.0	-59.12	312.56	1.56	-57.56
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945253	0	35	0.0	-57.26	311.45	-0.54	-57.80
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C1	REAL250004945254	0	35	0.0	-54.04	309.86	0.65	-53.39
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C1	REAL250004945255	0	35	0.0	-71.06	312.72	0.57	-70.49
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250004945256	0	35	0.0	-42.37	303.29	0.62	-41.75
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004945257	0	32	0.0	-57.62	291.58	0.02	-57.60
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250004945258	0	33	0.0	-43.68	296.83	1.55	-42.13
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C1	REAL250004945259	0	33	0.0	-44.57	294.45	-0.16	-44.73
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250004945260	0	33	0.0	-43.40	291.99	1.21	-42.19
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004945261	0	32	0.0	-42.47	287.34	0.80	-41.67
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250004945262	0	35	0.0	-64.89	306.25	1.37	-63.52
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004945263	0	31	0.0	-66.08	286.67	-0.62	-66.70
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250004945264	0	35	0.0	-59.50	306.14	1.36	-58.14
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945265	0	27	-1.0	-48.22	261.44	-1.77	-49.99
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945265	1	28	0.0	-46.54	264.37	-1.38	-47.92
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945266	0	33	-1.0	-44.88	298.19	0.00	-44.88
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945266	1	34	0.0	-45.47	298.41	-0.02	-45.49
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945267	0	36	-1.0	-45.35	320.77	0.34	-45.01
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945267	1	37	0.0	-44.78	321.84	0.63	-44.15
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004945268	0	34	0.0	-71.17	308.18	0.17	-71.00
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)=C1	REAL250004945269	0	31	-1.0	-50.28	295.36	-4.81	-55.09
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945270	0	30	-1.0	-48.18	280.12	-0.97	-49.15
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945270	1	31	0.0	-45.55	283.17	-0.63	-46.18
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CON)=C1	REAL250004945271	0	25	-1.0	-49.58	253.96	-1.01	-50.59
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945272	0	28	0.0	-43.96	265.35	-0.08	-44.04
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945273	0	36	-1.0	-45.25	312.71	0.49	-44.76
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)=C1	REAL250004945274	0	34	-1.0	-47.43	303.15	0.24	-47.19
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250004945274	1	35	0.0	-51.66	307.07	0.45	-51.21
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C1	REAL250004945275	0	37	0.0	-73.07	329.66	0.95	-72.12
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250004945276	0	28	-1.0	-48.57	270.68	-0.84	-49.41
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945277	0	31	0.0	-55.80	286.91	0.46	-55.34
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250004945278	0	33	0.0	-42.56	297.31	1.51	-41.05
CC(N)(C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1)C1CC1	REAL250004945279	0	34	-1.0	-46.28	307.59	0.69	-45.59
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1)C1CC1	REAL250004945279	1	35	0.0	-47.08	309.16	0.92	-46.16
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945280	0	31	0.0	-43.28	282.33	-0.56	-43.84
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945281	0	36	-1.0	-49.49	317.78	0.37	-49.12
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945281	1	37	0.0	-47.90	320.15	0.73	-47.17
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004945282	0	32	0.0	-57.67	288.39	0.57	-57.10
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250004945283	0	32	0.0	-66.06	302.58	-3.55	-69.61
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CNC(=O)CN)=C1	REAL250004945283	1	31	-1.0	-45.97	299.28	-3.96	-49.93
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250004945284	0	35	0.0	-42.43	318.73	2.32	-40.11
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250004945285	0	35	0.0	-52.43	318.59	2.03	-50.40
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945286	0	34	0.0	-40.50	304.19	1.28	-39.22
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945287	0	37	0.0	-52.51	325.76	1.84	-50.67
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004945288	0	32	0.0	-40.46	297.04	1.47	-38.99
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945289	0	27	-1.0	-47.84	261.11	-1.70	-49.54
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945289	1	28	0.0	-46.65	264.72	-1.44	-48.09
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250004945290	0	35	0.0	-41.03	306.23	1.63	-39.40
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945291	0	31	0.0	-42.71	282.24	0.41	-42.30
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945292	0	33	-1.0	-49.00	295.33	-0.32	-49.32
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945292	1	34	0.0	-45.05	299.29	0.30	-44.75
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004945293	0	32	0.0	-43.52	288.52	0.74	-42.78
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250004945294	0	35	0.0	-41.55	306.72	1.56	-39.99
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945295	0	27	-1.0	-47.96	261.15	-1.70	-49.66
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945295	1	28	0.0	-47.15	264.75	-1.45	-48.60
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945296	0	33	-1.0	-44.85	298.16	0.00	-44.85
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945296	1	34	0.0	-46.29	297.98	-0.03	-46.32
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945297	0	36	-1.0	-47.96	314.19	0.62	-47.34
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945297	1	37	0.0	-46.18	317.32	0.93	-45.25
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250004945298	0	33	0.0	-69.87	300.15	1.43	-68.44
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250004945299	0	35	0.0	-40.88	307.78	1.69	-39.19
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C1	REAL250004945300	0	33	0.0	-62.49	298.33	0.19	-62.30
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CNCCO2)=C1	REAL250004945300	1	32	-1.0	-50.64	295.15	-1.16	-51.80
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945301	0	31	0.0	-42.41	287.06	0.76	-41.65
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004945302	0	32	0.0	-65.26	291.49	-0.21	-65.47
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945303	0	33	-1.0	-48.26	301.63	-0.20	-48.46
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945303	1	34	0.0	-46.11	304.71	0.14	-45.97
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CSCN2)=C1	REAL250004945304	0	29	-1.0	-47.06	286.56	-0.57	-47.63
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=C1	REAL250004945304	1	30	0.0	-40.19	287.18	0.64	-39.55
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945305	0	34	-1.0	-46.19	315.72	-1.88	-48.07
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945305	1	35	0.0	-48.48	316.89	-1.57	-50.05
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945306	0	31	0.0	-42.71	282.26	0.43	-42.28
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945307	0	36	-1.0	-45.11	325.08	0.61	-44.50
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945307	1	37	0.0	-46.15	326.22	0.91	-45.24
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945308	0	31	0.0	-61.62	282.59	-0.72	-62.34
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC[NH2+]C1	REAL250004945309	0	35	0.0	-55.52	306.81	1.10	-54.42
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945310	0	31	0.0	-44.36	282.33	-0.56	-44.92
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945311	0	31	0.0	-43.32	282.32	-0.56	-43.88
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945312	0	37	0.0	-42.30	317.43	0.75	-41.55
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250004945313	0	31	-1.0	-46.93	286.97	-0.37	-47.30
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004945313	1	32	0.0	-51.25	288.38	-0.10	-51.35
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2COCCN2)=C1	REAL250004945314	0	32	-1.0	-46.48	294.43	-2.13	-48.61
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CCC[NH2+]1	REAL250004945315	0	35	0.0	-44.86	306.70	1.36	-43.50
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)=C1	REAL250004945316	0	32	-1.0	-47.04	295.12	-2.09	-49.13
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004945317	0	32	0.0	-62.04	298.98	-0.94	-62.98
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945318	0	37	0.0	-63.26	321.03	0.55	-62.71
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945319	0	34	0.0	-65.09	304.63	0.11	-64.98
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945320	0	34	0.0	-40.87	297.59	0.08	-40.79
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=C1	REAL250004945321	0	32	0.0	-54.91	293.49	0.63	-54.28
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945322	0	30	-1.0	-45.01	282.04	-0.94	-45.95
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945322	1	31	0.0	-44.98	283.17	-0.63	-45.61
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250004945323	0	35	0.0	-41.46	308.08	1.19	-40.27
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945324	0	31	-1.0	-46.48	294.51	-2.64	-49.12
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945325	0	37	0.0	-68.56	311.62	0.60	-67.96
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)C[NH2+]C1	REAL250004945326	0	32	0.0	-54.32	289.94	0.31	-54.01
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945327	0	32	0.0	-61.60	297.59	-1.20	-62.80
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945328	0	30	0.0	-44.44	292.83	1.25	-43.19
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945328	1	29	-1.0	-48.20	289.78	-0.12	-48.32
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945329	0	37	0.0	-41.85	326.34	2.20	-39.65
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CCC1	REAL250004945330	0	35	0.0	-47.83	304.79	1.63	-46.20
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945331	0	34	0.0	-40.95	303.92	1.26	-39.69
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945332	0	37	0.0	-40.66	325.42	2.02	-38.64
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945333	0	35	0.0	-39.07	315.66	1.97	-37.10
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250004945334	0	35	0.0	-64.06	307.71	1.41	-62.65
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250004945335	0	33	0.0	-62.51	298.32	0.19	-62.32
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)=C1	REAL250004945335	1	32	-1.0	-50.86	295.15	-1.17	-52.03
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250004945336	0	35	0.0	-45.97	307.15	0.56	-45.41
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)=C1	REAL250004945337	0	34	-1.0	-45.11	313.66	0.61	-44.50
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250004945337	1	35	0.0	-44.09	316.29	0.87	-43.22
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C1	REAL250004945338	0	33	0.0	-63.91	298.33	0.19	-63.72
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)=C1	REAL250004945338	1	32	-1.0	-50.89	295.14	-1.17	-52.06
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)=C1	REAL250004945339	0	34	-1.0	-45.60	308.53	0.33	-45.27
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250004945339	1	35	0.0	-49.07	305.41	0.74	-48.33
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945340	0	34	0.0	-56.40	304.30	1.15	-55.25
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945341	0	34	0.0	-41.99	301.06	1.13	-40.86
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004945342	0	32	0.0	-64.00	290.91	-0.24	-64.24
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945343	0	34	0.0	-62.48	298.87	-0.11	-62.59
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945344	0	37	0.0	-66.15	329.92	2.04	-64.11
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)=C1	REAL250004945345	0	29	-1.0	-46.21	286.75	-0.73	-46.94
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=C1	REAL250004945345	1	30	0.0	-40.91	289.29	0.64	-40.27
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945346	0	35	0.0	-43.87	308.10	1.34	-42.53
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)=C1	REAL250004945347	0	31	-1.0	-48.99	295.36	-4.81	-53.80
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C1	REAL250004945348	0	33	0.0	-39.38	294.38	-1.98	-41.36
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945349	0	35	0.0	-41.28	315.22	-1.43	-42.71
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1	REAL250004945350	0	31	-1.0	-45.62	289.16	0.00	-45.62
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004945350	1	32	0.0	-47.76	290.69	0.11	-47.65
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945351	0	34	0.0	-67.58	303.84	-0.10	-67.68
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945352	0	31	0.0	-42.60	282.24	0.42	-42.18
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004945353	0	32	0.0	-47.88	295.14	0.91	-46.97
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945354	0	36	-1.0	-45.10	325.08	0.61	-44.49
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945354	1	37	0.0	-45.37	326.21	0.91	-44.46
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC1	REAL250004945355	0	34	-1.0	-48.18	303.35	0.70	-47.48
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004945356	0	35	0.0	-66.70	307.90	0.38	-66.32
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004945357	0	30	0.0	-64.96	282.39	0.50	-64.46
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250004945358	0	33	0.0	-64.27	297.58	1.42	-62.85
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945359	0	31	-1.0	-44.91	295.38	-0.42	-45.33
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945359	1	32	0.0	-45.04	296.44	-0.10	-45.14
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945360	0	31	-1.0	-51.12	287.37	-3.95	-55.07
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945361	0	31	-1.0	-51.12	287.37	-3.95	-55.07
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250004945362	0	35	0.0	-57.84	306.28	1.33	-56.51
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])=C1	REAL250004945363	0	32	0.0	-74.14	309.71	-0.04	-74.18
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C1	REAL250004945364	0	35	0.0	-41.44	308.09	1.19	-40.25
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C1	REAL250004945365	0	35	0.0	-42.75	312.27	0.98	-41.77
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945366	0	36	-1.0	-50.01	310.49	0.20	-49.81
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945366	1	37	0.0	-48.04	312.87	0.55	-47.49
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=C1	REAL250004945367	0	35	0.0	-67.36	319.93	-1.23	-68.59
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945368	0	35	0.0	-66.30	315.62	0.58	-65.72
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C1	REAL250004945369	0	35	0.0	-68.24	312.32	0.50	-67.74
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250004945370	0	35	0.0	-55.13	307.50	0.32	-54.81
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945371	0	37	0.0	-64.00	323.08	0.92	-63.08
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C1	REAL250004945372	0	35	0.0	-63.94	313.58	0.82	-63.12
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945373	0	34	0.0	-53.50	308.59	1.31	-52.19
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945374	0	34	-1.0	-47.54	312.51	-1.74	-49.28
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=C1	REAL250004945375	0	32	-1.0	-47.08	295.71	0.11	-46.97
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250004945375	1	33	0.0	-50.14	299.02	0.38	-49.76
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250004945376	0	31	0.0	-67.28	293.15	-0.58	-67.86
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945377	0	35	0.0	-53.14	321.40	1.87	-51.27
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945378	0	28	-1.0	-50.84	274.18	-0.30	-51.14
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250004945379	0	35	0.0	-59.11	309.41	0.34	-58.77
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250004945380	0	33	0.0	-66.73	303.82	0.49	-66.24
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945381	0	28	-1.0	-49.46	274.84	-0.32	-49.78
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCON)=C1	REAL250004945382	0	31	-1.0	-49.30	296.40	-0.59	-49.89
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945383	0	31	-1.0	-44.30	295.06	-2.71	-47.01
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945384	0	37	0.0	-42.30	317.43	0.75	-41.55
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945385	0	37	0.0	-42.08	314.92	0.85	-41.23
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945386	0	31	-1.0	-51.11	290.34	0.43	-50.68
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945387	0	34	0.0	-43.47	300.78	0.25	-43.22
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945388	0	34	0.0	-42.41	300.77	0.25	-42.16
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250004945389	0	35	0.0	-53.99	307.70	0.36	-53.63
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250004945390	0	27	-1.0	-42.04	267.91	-1.63	-43.67
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945391	0	34	-1.0	-46.14	316.40	-1.68	-47.82
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945392	0	33	-1.0	-48.40	301.59	-0.20	-48.60
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945392	1	34	0.0	-45.41	304.66	0.13	-45.28
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945393	0	34	0.0	-68.59	304.79	0.03	-68.56
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250004945394	0	35	0.0	-45.43	308.17	0.86	-44.57
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004945395	0	29	0.0	-63.41	275.55	-0.66	-64.07
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)CC([NH3+])C1	REAL250004945396	0	35	0.0	-65.13	310.75	0.31	-64.82
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250004945397	0	33	0.0	-75.10	302.54	0.52	-74.58
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250004945398	0	33	0.0	-58.36	297.77	1.22	-57.14
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(C#N)=C2)C[NH2+]1	REAL250004945399	0	35	0.0	-56.70	308.72	1.27	-55.43
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004945400	0	27	-1.0	-52.60	265.36	-3.83	-56.43
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004945400	1	28	0.0	-51.71	268.67	-3.51	-55.22
NOCC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004945401	0	25	-1.0	-57.62	257.89	-3.07	-60.69
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004945402	0	28	0.0	-48.59	269.30	-2.15	-50.74
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC3=C2N=S=N3)CC1	REAL250004945403	0	28	-1.0	-54.18	275.01	-2.91	-57.09
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004945404	0	27	-1.0	-52.52	265.36	-3.83	-56.35
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004945404	1	28	0.0	-51.71	268.67	-3.51	-55.22
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004945405	0	27	-1.0	-56.05	265.37	-3.83	-59.88
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004945405	1	28	0.0	-51.14	268.67	-3.51	-54.65
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1N=S=N2	REAL250004945406	0	29	0.0	-68.88	279.46	-2.73	-71.61
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004945407	0	34	-1.0	-48.99	300.09	-2.92	-51.91
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004945407	1	35	0.0	-48.09	303.34	-2.59	-50.68
NOCC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004945408	0	32	-1.0	-50.72	292.95	-2.21	-52.93
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004945409	0	35	0.0	-45.29	304.35	-1.29	-46.58
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004945410	0	34	-1.0	-49.19	300.42	-2.97	-52.16
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004945410	1	35	0.0	-48.10	303.34	-2.59	-50.69
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004945411	0	34	-1.0	-46.09	300.42	-2.97	-49.06
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004945411	1	35	0.0	-48.33	303.34	-2.59	-50.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1Cl	REAL250004945412	0	33	0.0	-65.77	301.31	0.09	-65.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C1Cl	REAL250004945413	0	29	-1.0	-47.95	276.07	-1.05	-49.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1Cl	REAL250004945413	1	30	0.0	-45.68	278.99	-0.67	-46.35
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945414	0	32	-1.0	-44.91	296.69	-0.23	-45.14
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945414	1	33	0.0	-44.16	297.81	0.09	-44.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C1Cl	REAL250004945415	0	27	-1.0	-49.46	268.59	-0.29	-49.75
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945416	0	30	0.0	-42.92	280.00	0.63	-42.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1Cl	REAL250004945417	0	30	-1.0	-48.25	285.31	-0.12	-48.37
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945418	0	33	0.0	-55.22	301.55	1.17	-54.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1Cl	REAL250004945419	0	33	0.0	-42.82	296.97	0.16	-42.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1Cl	REAL250004945420	0	29	-1.0	-47.86	275.78	-0.99	-48.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1Cl	REAL250004945420	1	30	0.0	-45.75	278.99	-0.67	-46.42
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945421	0	33	0.0	-41.78	296.88	1.14	-40.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1Cl	REAL250004945422	0	29	-1.0	-48.13	276.07	-1.05	-49.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1Cl	REAL250004945422	1	30	0.0	-45.76	279.37	-0.73	-46.49
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945423	0	33	0.0	-41.50	301.68	1.48	-40.02
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945424	0	33	0.0	-41.78	296.88	1.14	-40.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1Cl	REAL250004945425	0	33	0.0	-61.03	297.20	-0.02	-61.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1Cl	REAL250004945426	0	33	0.0	-42.78	296.96	0.16	-42.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1Cl	REAL250004945427	0	33	0.0	-43.43	296.95	0.17	-43.26
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945428	0	32	-1.0	-44.90	296.68	-0.22	-45.12
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945428	1	33	0.0	-44.56	297.82	0.08	-44.48
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(Cl)=C1	REAL250004945429	0	33	0.0	-41.79	296.87	1.15	-40.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=C1Cl	REAL250004945430	0	30	-1.0	-49.09	289.50	0.41	-48.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=C1Cl	REAL250004945431	0	30	-1.0	-49.21	289.50	0.40	-48.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=C1Cl	REAL250004945432	0	29	-1.0	-44.00	282.01	-0.91	-44.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1Cl	REAL250004945433	0	31	0.0	-62.79	290.17	0.05	-62.74
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250004945434	0	38	0.0	-77.39	320.78	0.04	-77.35
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004945435	0	36	0.0	-58.54	315.22	-0.11	-58.65
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250004945436	0	38	0.0	-51.51	318.37	-0.05	-51.56
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004945437	0	36	0.0	-66.90	312.02	0.03	-66.87
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004945438	0	36	0.0	-50.60	307.77	0.81	-49.79
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004945439	0	35	0.0	-75.54	307.10	-0.61	-76.15
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250004945440	0	31	-1.0	-56.02	283.36	-1.68	-57.70
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004945440	1	32	0.0	-54.31	284.79	-1.37	-55.68
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C(C)C)=C1	REAL250004945441	0	37	-1.0	-59.04	315.89	-0.03	-59.07
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250004945441	1	38	0.0	-52.51	318.92	0.32	-52.19
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004945442	0	38	0.0	-80.93	327.82	0.16	-80.77
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945443	0	34	-1.0	-56.23	302.50	-0.93	-57.16
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945443	1	35	0.0	-53.75	305.12	-0.55	-54.30
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CON)=C1	REAL250004945444	0	29	-1.0	-60.45	273.61	-1.02	-61.47
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945445	0	32	0.0	-51.41	285.01	-0.10	-51.51
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250004945446	0	32	-1.0	-57.92	291.50	-0.83	-58.75
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945447	0	35	0.0	-64.73	308.85	0.55	-64.18
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004945448	0	35	0.0	-52.51	301.98	-0.57	-53.08
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004945449	0	36	0.0	-66.50	308.04	0.57	-65.93
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1	REAL250004945450	0	38	0.0	-48.11	324.64	1.28	-46.83
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004945451	0	36	0.0	-48.19	317.45	1.48	-46.71
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250004945452	0	31	-1.0	-58.97	281.56	-1.70	-60.67
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004945452	1	32	0.0	-54.05	284.39	-1.45	-55.50
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945453	0	35	0.0	-50.41	301.89	0.41	-50.00
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=C1	REAL250004945454	0	37	-1.0	-56.09	318.60	0.01	-56.08
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250004945454	1	38	0.0	-53.32	320.33	0.07	-53.25
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004945455	0	36	0.0	-50.69	308.18	0.73	-49.96
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250004945456	0	31	-1.0	-59.10	281.57	-1.69	-60.79
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004945456	1	32	0.0	-55.06	285.16	-1.43	-56.49
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=C1	REAL250004945457	0	37	-1.0	-59.51	318.14	0.06	-59.45
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250004945457	1	38	0.0	-53.86	318.95	0.28	-53.58
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945458	0	35	0.0	-50.18	307.47	0.77	-49.41
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004945459	0	36	0.0	-76.49	313.42	-0.12	-76.61
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945460	0	37	-1.0	-59.56	322.03	-0.19	-59.75
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945460	1	38	0.0	-54.25	326.62	0.23	-54.02
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945461	0	35	0.0	-50.80	304.19	0.52	-50.28
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004945462	0	35	0.0	-70.86	304.51	-0.64	-71.50
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004945463	0	35	0.0	-52.47	301.98	-0.57	-53.04
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004945464	0	35	0.0	-50.86	301.98	-0.57	-51.43
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250004945465	0	35	-1.0	-61.15	305.93	-0.32	-61.47
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004945465	1	36	0.0	-58.64	308.04	-0.11	-58.75
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250004945466	0	38	0.0	-73.13	325.07	0.12	-73.01
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004945467	0	38	0.0	-48.57	319.53	0.16	-48.41
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945468	0	34	-1.0	-56.19	302.48	-0.93	-57.12
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945468	1	35	0.0	-52.34	302.84	-0.64	-52.98
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004945469	0	36	0.0	-62.63	310.36	0.33	-62.30
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945470	0	34	0.0	-51.93	313.22	1.27	-50.66
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945470	1	33	-1.0	-59.06	309.46	-0.13	-59.19
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945471	0	38	0.0	-48.79	324.34	1.27	-47.52
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945472	0	38	0.0	-65.32	324.72	1.16	-64.16
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945473	0	38	0.0	-51.23	318.16	1.11	-50.12
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004945474	0	36	0.0	-72.69	310.57	-0.25	-72.94
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250004945475	0	38	0.0	-71.89	320.79	-0.02	-71.91
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1	REAL250004945476	0	35	-1.0	-60.29	308.01	-0.01	-60.30
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004945476	1	36	0.0	-55.62	311.12	0.12	-55.50
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250004945477	0	38	0.0	-77.24	324.26	-0.09	-77.33
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945478	0	35	0.0	-50.69	304.18	0.51	-50.18
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(C)=O)=C2)CC1	REAL250004945479	0	36	0.0	-56.39	314.92	1.44	-54.95
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004945480	0	34	0.0	-74.44	304.31	0.59	-73.85
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945481	0	35	-1.0	-56.02	315.80	-0.40	-56.42
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945481	1	36	0.0	-52.70	318.36	-0.00	-52.70
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945482	0	38	0.0	-61.93	328.25	1.30	-60.63
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1	REAL250004945483	0	32	-1.0	-61.74	294.60	-0.29	-62.03
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1	REAL250004945484	0	32	-1.0	-62.30	296.10	-0.22	-62.52
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945485	0	38	0.0	-51.74	321.21	0.25	-51.49
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945486	0	38	0.0	-50.08	321.20	0.25	-49.83
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250004945487	0	31	-1.0	-52.55	289.86	-1.54	-54.09
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945488	0	37	-1.0	-56.48	325.49	-0.08	-56.56
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)=O)=C1	REAL250004945488	1	38	0.0	-53.09	326.62	0.22	-52.87
CC(=O)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004945489	0	33	0.0	-72.52	295.98	-0.65	-73.17
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945490	0	38	0.0	-67.76	320.29	1.40	-66.36
CC(N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945491	0	34	-1.0	-47.23	295.04	0.25	-46.98
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945492	0	37	-1.0	-47.55	315.70	1.07	-46.48
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945492	1	38	0.0	-45.82	316.83	1.38	-44.44
NOCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945493	0	32	-1.0	-51.77	287.57	1.01	-50.76
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945494	0	35	0.0	-44.49	298.98	1.93	-42.56
NC1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3CC2)CC1	REAL250004945495	0	35	-1.0	-50.79	304.34	1.17	-49.62
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945496	0	38	0.0	-57.01	320.53	2.48	-54.53
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945497	0	38	0.0	-44.75	315.94	1.46	-43.29
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945498	0	34	-1.0	-50.24	294.76	0.32	-49.92
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945499	0	38	0.0	-43.40	315.87	2.43	-40.97
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945500	0	34	-1.0	-50.13	294.77	0.30	-49.83
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945501	0	38	0.0	-42.95	320.66	2.78	-40.17
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945502	0	38	0.0	-43.40	315.87	2.43	-40.97
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945503	0	38	0.0	-62.92	316.19	1.29	-61.63
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945504	0	38	0.0	-44.62	315.97	1.45	-43.17
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945505	0	38	0.0	-44.76	315.96	1.45	-43.31
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945506	0	37	-1.0	-47.54	315.67	1.08	-46.46
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945506	1	38	0.0	-45.91	316.80	1.39	-44.52
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945507	0	38	0.0	-43.33	315.89	2.42	-40.91
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945508	0	35	-1.0	-51.74	308.48	1.70	-50.04
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945509	0	35	-1.0	-53.22	307.80	1.71	-51.51
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945510	0	34	-1.0	-44.11	301.55	0.38	-43.73
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2CC1	REAL250004945511	0	36	0.0	-64.52	309.22	1.36	-63.16
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945512	0	44	-1.0	-46.42	342.21	1.58	-44.84
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945512	1	45	0.0	-43.94	343.29	1.86	-42.08
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945513	0	44	-1.0	-46.41	342.19	1.61	-44.80
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945513	1	45	0.0	-43.83	343.29	1.86	-41.97
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945514	0	45	0.0	-41.73	343.73	2.21	-39.52
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945515	0	43	0.0	-39.66	328.98	2.86	-36.80
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945516	0	45	0.0	-41.71	343.73	2.21	-39.50
O=C([N-]S(=O)(=O)CC1CCCCC1)C12CC(C1)C[NH2+]2	REAL250004945517	0	41	0.0	-49.18	319.30	2.31	-46.87
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945518	0	42	-1.0	-49.50	335.86	1.60	-47.90
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945518	1	43	0.0	-45.24	338.95	1.93	-43.31
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945519	0	43	0.0	-57.98	330.53	2.47	-55.51
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945520	0	42	0.0	-68.24	321.80	1.23	-67.01
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004945521	0	40	0.0	-48.12	316.25	1.10	-47.02
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945522	0	42	0.0	-61.38	317.08	0.98	-60.40
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004945523	0	41	0.0	-80.22	323.93	1.66	-78.56
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945524	0	43	0.0	-42.52	329.36	2.21	-40.31
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004945525	0	43	0.0	-60.10	334.00	2.80	-57.30
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945526	0	43	0.0	-57.06	332.91	0.53	-56.53
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004945527	0	43	0.0	-60.51	334.75	1.87	-58.64
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004945528	0	43	0.0	-71.36	334.17	1.81	-69.55
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945529	0	43	0.0	-39.78	324.75	1.84	-37.94
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945530	0	40	0.0	-56.93	313.01	1.20	-55.73
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004945531	0	41	0.0	-44.15	314.80	2.46	-41.69
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945532	0	41	0.0	-47.59	315.92	0.95	-46.64
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004945533	0	41	0.0	-41.87	313.52	2.43	-39.44
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCC[NH2+]1	REAL250004945534	0	40	0.0	-41.53	308.80	2.04	-39.49
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC[NH2+]CC1	REAL250004945535	0	43	0.0	-66.09	327.71	2.61	-63.48
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=C1	REAL250004945536	0	39	-1.0	-55.73	319.91	2.74	-52.99
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C=C1	REAL250004945537	0	39	-1.0	-56.40	319.79	2.76	-53.64
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945538	0	39	0.0	-66.23	308.13	0.61	-65.62
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CCC[NH2+]C1	REAL250004945539	0	43	0.0	-61.41	327.58	2.59	-58.82
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945540	0	41	-1.0	-46.60	318.75	0.92	-45.68
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945540	1	42	0.0	-44.90	319.44	1.21	-43.69
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945541	0	44	-1.0	-46.38	342.21	1.58	-44.80
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945541	1	45	0.0	-45.54	342.64	2.11	-43.43
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945542	0	42	0.0	-71.82	329.62	1.40	-70.42
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945543	0	39	-1.0	-49.05	319.29	-3.59	-52.64
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945544	0	38	-1.0	-49.46	301.55	0.27	-49.19
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945544	1	39	0.0	-44.09	304.64	0.60	-43.49
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945545	0	39	-1.0	-51.39	315.19	3.04	-48.35
NOCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945546	0	33	-1.0	-50.86	275.41	0.10	-50.76
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945547	0	44	-1.0	-46.32	334.15	1.73	-44.59
NC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCCC1	REAL250004945548	0	42	-1.0	-52.08	324.54	1.49	-50.59
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCCC1	REAL250004945548	1	43	0.0	-52.20	328.52	1.68	-50.52
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945549	0	45	0.0	-73.90	351.12	2.19	-71.71
NC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004945550	0	36	-1.0	-49.57	292.12	0.40	-49.17
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945551	0	39	0.0	-55.54	308.37	1.70	-53.84
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004945552	0	41	0.0	-42.30	318.85	2.67	-39.63
CC(N)(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CC1	REAL250004945553	0	42	-1.0	-48.31	328.31	1.88	-46.43
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CC1	REAL250004945553	1	43	0.0	-49.66	329.19	2.17	-47.49
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945554	0	39	0.0	-42.37	303.78	0.64	-41.73
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945555	0	44	-1.0	-47.86	340.39	1.68	-46.18
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945555	1	45	0.0	-48.28	341.32	1.93	-46.35
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CC[NH2+]C1	REAL250004945556	0	40	0.0	-54.75	308.84	1.85	-52.90
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945557	0	40	0.0	-65.98	324.04	-2.32	-68.30
NCC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945557	1	39	-1.0	-46.66	320.74	-2.72	-49.38
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945558	0	43	0.0	-41.22	340.17	3.55	-37.67
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945559	0	43	0.0	-52.12	340.04	3.26	-48.86
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945560	0	42	0.0	-39.44	325.66	2.51	-36.93
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945561	0	45	0.0	-52.23	347.22	3.08	-49.15
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945562	0	40	0.0	-39.41	318.48	2.70	-36.71
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@H]1CCCC[NH2+]1	REAL250004945563	0	43	0.0	-39.98	327.69	2.88	-37.10
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945564	0	39	0.0	-41.68	303.70	1.67	-40.01
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945565	0	41	-1.0	-45.99	319.62	1.25	-44.74
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945565	1	42	0.0	-44.42	320.75	1.55	-42.87
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1CCC[NH2+]1	REAL250004945566	0	40	0.0	-41.33	309.54	2.04	-39.29
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1CCCC[NH2+]1	REAL250004945567	0	43	0.0	-40.36	328.16	2.79	-37.57
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945568	0	41	-1.0	-46.55	318.36	0.91	-45.64
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945568	1	42	0.0	-44.33	320.75	1.55	-42.78
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945569	0	44	-1.0	-49.51	335.66	1.87	-47.64
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945569	1	45	0.0	-44.41	338.76	2.19	-42.22
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004945570	0	41	0.0	-71.08	321.61	2.66	-68.42
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945571	0	43	0.0	-39.76	329.01	2.85	-36.91
O=C([N-]S(=O)(=O)CC1CCCCC1)C1C[NH2+]CCO1	REAL250004945572	0	41	0.0	-64.42	319.78	1.31	-63.11
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CNCCO1	REAL250004945572	1	40	-1.0	-52.39	316.61	-0.04	-52.43
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945573	0	39	0.0	-41.33	308.50	1.99	-39.34
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004945574	0	40	0.0	-66.16	312.99	1.03	-65.13
CCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945575	0	41	-1.0	-49.52	323.05	1.04	-48.48
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945575	1	42	0.0	-44.50	326.14	1.37	-43.13
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CSCN1	REAL250004945576	0	37	-1.0	-47.44	308.22	0.50	-46.94
O=C([N-]S(=O)(=O)CC1CCCCC1)C1CSC[NH2+]1	REAL250004945576	1	38	0.0	-38.73	308.62	1.88	-36.85
COCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945577	0	42	-1.0	-47.00	337.18	-0.64	-47.64
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945577	1	43	0.0	-46.76	338.31	-0.33	-47.09
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945578	0	39	0.0	-41.70	303.70	1.67	-40.03
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945579	0	44	-1.0	-49.52	344.55	1.82	-47.70
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945579	1	45	0.0	-44.52	347.64	2.15	-42.37
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945580	0	39	0.0	-61.27	304.02	0.50	-60.77
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC[NH2+]C1	REAL250004945581	0	43	0.0	-55.96	328.25	2.32	-53.64
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945582	0	39	0.0	-42.37	303.77	0.64	-41.73
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945583	0	39	0.0	-42.38	303.78	0.64	-41.74
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945584	0	45	0.0	-40.17	336.38	2.05	-38.12
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C=N1	REAL250004945585	0	38	-1.0	-52.94	314.77	1.84	-51.10
NC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCC1	REAL250004945586	0	39	-1.0	-50.99	307.03	0.89	-50.10
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCC1	REAL250004945586	1	40	0.0	-52.01	309.84	1.13	-50.88
O=C([N-]S(=O)(=O)CC1CCCCC1)C1COCCN1	REAL250004945587	0	40	-1.0	-48.15	316.58	-0.85	-49.00
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCC[NH2+]1	REAL250004945588	0	43	0.0	-46.54	328.14	2.60	-43.94
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1COCCN1	REAL250004945589	0	40	-1.0	-47.67	315.87	-0.90	-48.57
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945590	0	40	0.0	-62.42	320.43	0.17	-62.25
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945591	0	45	0.0	-63.30	342.49	1.79	-61.51
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945592	0	42	0.0	-65.00	326.10	1.35	-63.65
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945593	0	42	0.0	-40.40	318.98	1.21	-39.19
O=C([N-]S(=O)(=O)CC1CCCCC1)C1(F)CC[NH2+]C1	REAL250004945594	0	40	0.0	-55.23	314.93	1.87	-53.36
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945595	0	38	-1.0	-49.42	301.55	0.27	-49.15
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945595	1	39	0.0	-44.20	304.64	0.61	-43.59
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CC1	REAL250004945596	0	43	0.0	-40.43	329.53	2.39	-38.04
COCC(N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945597	0	39	-1.0	-45.26	316.48	-1.47	-46.73
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945598	0	38	-1.0	-47.76	313.84	0.52	-47.24
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945599	0	45	0.0	-68.95	333.07	1.75	-67.20
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C[NH2+]C1	REAL250004945600	0	40	0.0	-54.65	311.38	1.54	-53.11
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945601	0	40	0.0	-63.22	319.05	-0.08	-63.30
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945602	0	38	0.0	-43.40	314.24	2.49	-40.91
C#CCNCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945602	1	37	-1.0	-49.69	311.26	1.12	-48.57
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945603	0	45	0.0	-40.70	347.78	3.43	-37.27
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCC1	REAL250004945604	0	43	0.0	-49.41	327.88	2.85	-46.56
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945605	0	42	0.0	-40.15	325.38	2.51	-37.64
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945606	0	45	0.0	-39.80	346.88	3.27	-36.53
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945607	0	43	0.0	-38.08	335.37	3.23	-34.85
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945608	0	43	0.0	-64.64	329.13	2.62	-62.02
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1C[NH2+]CCO1	REAL250004945609	0	41	0.0	-64.48	319.77	1.31	-63.17
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1CNCCO1	REAL250004945609	1	40	-1.0	-52.39	316.61	-0.05	-52.44
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=N1	REAL250004945610	0	38	-1.0	-57.21	315.82	1.73	-55.48
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCCC2)CCC1	REAL250004945611	0	43	0.0	-44.01	328.59	1.75	-42.26
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945612	0	42	-1.0	-46.20	335.12	1.85	-44.35
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945612	1	43	0.0	-44.35	336.07	2.16	-42.19
NC1=CN=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C=N1	REAL250004945613	0	37	-1.0	-55.48	310.53	-0.14	-55.62
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@H]1C[NH2+]CCO1	REAL250004945614	0	41	0.0	-64.50	319.77	1.31	-63.19
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@H]1CNCCO1	REAL250004945614	1	40	-1.0	-52.55	316.59	-0.05	-52.60
NC(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CCC1	REAL250004945615	0	42	-1.0	-49.95	329.47	1.60	-48.35
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CCC1	REAL250004945615	1	43	0.0	-45.31	332.52	1.94	-43.37
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945616	0	42	0.0	-56.39	325.76	2.38	-54.01
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945617	0	42	0.0	-42.73	319.95	2.36	-40.37
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004945618	0	40	0.0	-64.81	312.42	1.00	-63.81
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945619	0	42	0.0	-62.35	320.31	1.14	-61.21
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCC2)N=C1	REAL250004945620	0	38	-1.0	-58.93	315.68	0.87	-58.06
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945621	0	45	0.0	-66.72	351.37	3.28	-63.44
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1CSCN1	REAL250004945622	0	37	-1.0	-43.54	306.10	0.49	-43.05
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@@H]1CSC[NH2+]1	REAL250004945622	1	38	0.0	-39.50	310.79	1.89	-37.61
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945623	0	43	0.0	-43.43	324.60	2.69	-40.74
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945624	0	39	-1.0	-49.06	319.28	-3.59	-52.65
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945625	0	41	0.0	-40.04	315.82	-0.75	-40.79
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945626	0	43	0.0	-40.41	336.68	-0.23	-40.64
NC(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CC1	REAL250004945627	0	39	-1.0	-47.05	314.38	1.01	-46.04
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CC1	REAL250004945627	1	40	0.0	-44.44	315.33	1.50	-42.94
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945628	0	42	0.0	-67.96	325.30	1.13	-66.83
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945629	0	39	0.0	-41.73	303.69	1.67	-40.06
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004945630	0	40	0.0	-49.46	316.60	2.15	-47.31
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945631	0	44	-1.0	-49.53	344.55	1.82	-47.71
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945631	1	45	0.0	-44.59	347.63	2.15	-42.44
NC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)=CC=N1	REAL250004945632	0	38	-1.0	-51.50	315.15	1.85	-49.65
CC1(C(N)C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004945633	0	42	-1.0	-46.06	326.39	1.94	-44.12
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004945634	0	43	0.0	-67.25	329.35	1.62	-65.63
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CC[NH2+]C1	REAL250004945635	0	38	0.0	-66.57	303.83	1.76	-64.81
O=C([N-]S(=O)(=O)CC1CCCCC1)C1=CCC[NH2+]C1	REAL250004945636	0	41	0.0	-66.00	319.02	2.65	-63.35
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945637	0	39	-1.0	-49.30	314.80	0.80	-48.50
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945637	1	40	0.0	-44.07	317.88	1.14	-42.93
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945638	0	39	-1.0	-52.10	308.80	-2.71	-54.81
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945639	0	39	-1.0	-52.10	308.80	-2.71	-54.81
O=C([N-]S(=O)(=O)CC1CCCCC1)[C@H]1CCC[NH2+]C1	REAL250004945640	0	43	0.0	-61.43	327.58	2.59	-58.84
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945641	0	40	0.0	-74.90	331.15	1.19	-73.71
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CC1	REAL250004945642	0	43	0.0	-40.84	333.72	2.18	-38.66
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1CCCCC1)C1CC1	REAL250004945643	0	43	0.0	-40.72	333.71	2.18	-38.54
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945644	0	44	-1.0	-48.12	333.42	1.52	-46.60
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945644	1	45	0.0	-48.46	334.33	1.78	-46.68
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945645	0	43	0.0	-67.73	341.38	0.01	-67.72
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945646	0	43	0.0	-67.37	337.06	1.83	-65.54
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C1	REAL250004945647	0	43	0.0	-69.99	333.76	1.74	-68.25
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CCC1	REAL250004945648	0	43	0.0	-55.14	330.79	1.61	-53.53
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945649	0	45	0.0	-63.86	344.55	2.16	-61.70
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CCCCC2)CC1	REAL250004945650	0	43	0.0	-64.32	335.03	2.06	-62.26
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945651	0	42	0.0	-53.19	330.05	2.55	-50.64
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945652	0	42	-1.0	-52.17	332.03	-0.55	-52.72
NC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC=CC1	REAL250004945653	0	40	-1.0	-48.46	317.16	1.35	-47.11
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC=CC1	REAL250004945653	1	41	0.0	-50.33	320.47	1.62	-48.71
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945654	0	39	0.0	-66.76	314.59	0.66	-66.10
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945655	0	43	0.0	-52.62	342.85	3.10	-49.52
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945656	0	36	-1.0	-52.39	295.62	0.82	-51.57
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945657	0	43	0.0	-60.75	330.48	1.54	-59.21
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCCCC3)C[C@@H]12	REAL250004945658	0	41	0.0	-68.01	325.22	1.75	-66.26
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945659	0	36	-1.0	-52.37	295.62	0.82	-51.55
NOCCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945660	0	39	-1.0	-50.71	317.86	0.65	-50.06
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945661	0	39	-1.0	-47.37	315.97	-1.40	-48.77
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945662	0	45	0.0	-40.03	335.97	2.07	-37.96
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945663	0	45	0.0	-40.17	336.38	2.05	-38.12
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945664	0	39	-1.0	-52.91	311.77	1.55	-51.36
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945665	0	42	0.0	-41.64	322.23	1.44	-40.20
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945666	0	42	0.0	-41.43	322.23	1.44	-39.99
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945667	0	43	0.0	-53.99	329.15	1.59	-52.40
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945668	0	35	-1.0	-42.74	289.36	-0.39	-43.13
CCOCC(N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945669	0	42	-1.0	-45.44	338.33	-0.49	-45.93
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945670	0	41	-1.0	-49.59	323.05	1.04	-48.55
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945670	1	42	0.0	-44.62	326.13	1.37	-43.25
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945671	0	42	0.0	-69.80	330.47	1.18	-68.62
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945672	0	43	0.0	-47.57	329.61	2.08	-45.49
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250004945673	0	37	0.0	-63.12	296.97	0.58	-62.54
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2)CC([NH3+])C1	REAL250004945674	0	43	0.0	-66.08	332.19	1.55	-64.53
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CCCCC3)C[C@H]12	REAL250004945675	0	41	0.0	-76.76	323.99	1.77	-74.99
O=C([N-]S(=O)(=O)CC1CCCCC1)C1C=CC[NH2+]C1	REAL250004945676	0	41	0.0	-58.20	319.20	2.45	-55.75
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCCC2)C[NH2+]1	REAL250004945677	0	43	0.0	-55.83	329.58	2.48	-53.35
CC(N)C(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL250004945678	0	33	-1.0	-49.02	301.16	-1.02	-50.04
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL250004945678	1	34	0.0	-48.02	304.08	-0.63	-48.65
NOCC(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL250004945679	0	31	-1.0	-50.22	293.69	-0.26	-50.48
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL250004945680	0	34	0.0	-45.20	305.09	0.66	-44.54
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL250004945681	0	33	-1.0	-48.82	301.16	-1.02	-49.84
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL250004945681	1	34	0.0	-48.34	304.46	-0.70	-49.04
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL250004945682	0	33	-1.0	-45.86	301.15	-1.02	-46.88
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL250004945682	1	34	0.0	-47.98	304.08	-0.63	-48.61
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945683	0	39	-1.0	-46.72	315.96	-1.50	-48.22
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945683	1	40	0.0	-45.36	317.02	-1.24	-46.60
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945684	0	39	-1.0	-50.42	314.45	-1.54	-51.96
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945684	1	40	0.0	-47.06	316.06	-0.99	-48.05
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945685	0	40	0.0	-42.81	317.46	-0.89	-43.70
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945686	0	38	0.0	-41.39	302.96	-0.31	-41.70
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945687	0	40	0.0	-43.07	317.46	-0.89	-43.96
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945688	0	41	0.0	-38.99	319.51	0.45	-38.54
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)[C@H]2C[C@H]21	REAL250004945689	0	39	0.0	-74.41	313.97	-0.78	-75.19
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCC1	REAL250004945690	0	41	0.0	-50.52	316.36	0.37	-50.15
O=C([N-]S(=O)(=O)C1CCOCC1)C12CCC1CC[NH2+]2	REAL250004945691	0	39	0.0	-50.92	307.56	-0.01	-50.93
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C(N)=N1	REAL250004945692	0	34	-1.0	-54.28	294.91	-1.52	-55.80
O=C([N-]S(=O)(=O)C1CCOCC1)C12CC(C1)C[NH2+]2	REAL250004945693	0	36	0.0	-51.50	293.04	-0.79	-52.29
O=C([N-]S(=O)(=O)C1CCOCC1)C12CCC(C[NH2+]1)C2	REAL250004945694	0	39	0.0	-49.58	308.03	-0.21	-49.79
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945695	0	37	-1.0	-49.72	309.71	-1.54	-51.26
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945695	1	38	0.0	-46.81	312.80	-1.21	-48.02
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945696	0	43	0.0	-42.94	338.96	-0.11	-43.05
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945697	0	43	0.0	-43.15	338.95	-0.11	-43.26
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945698	0	41	0.0	-61.56	325.78	0.50	-61.06
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945699	0	38	0.0	-58.03	298.67	-0.73	-58.76
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CCC[NH2+]CC1	REAL250004945700	0	39	0.0	-75.48	307.66	0.35	-75.13
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945701	0	37	0.0	-69.20	295.65	-1.91	-71.11
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945702	0	43	0.0	-67.81	326.03	-1.10	-68.91
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945703	0	41	0.0	-61.19	319.65	-0.36	-61.55
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004945704	0	35	0.0	-49.42	289.98	-2.00	-51.42
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945705	0	37	0.0	-42.07	290.65	-1.89	-43.96
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945706	0	36	0.0	-81.77	297.65	-1.44	-83.21
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945707	0	38	0.0	-46.87	304.62	-1.04	-47.91
CC(C)C(C(=O)[N-]S(=O)(=O)C1CCOCC1)C(C)[NH3+]	REAL250004945708	0	43	0.0	-48.79	324.95	-0.23	-49.02
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945709	0	37	-1.0	-51.42	317.75	-1.58	-53.00
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945709	1	38	0.0	-52.61	320.84	-1.25	-53.86
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945710	0	41	0.0	-74.93	316.98	-0.89	-75.82
CCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC[NH2+]1	REAL250004945711	0	41	0.0	-49.71	317.51	0.81	-48.90
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945712	0	38	0.0	-61.26	307.73	-0.31	-61.57
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=CO1	REAL250004945713	0	35	0.0	-79.05	302.61	-2.11	-81.16
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=CO1	REAL250004945713	1	34	-1.0	-54.19	299.15	-2.51	-56.70
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945714	0	34	-1.0	-49.69	288.59	-2.08	-51.77
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945715	0	38	0.0	-58.01	306.76	-2.61	-60.62
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004945716	0	38	0.0	-58.09	307.60	-1.13	-59.22
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CCOCC3)(C1)C2	REAL250004945717	0	39	0.0	-85.62	318.55	-0.71	-86.33
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945718	0	41	0.0	-57.92	322.66	0.18	-57.74
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945719	0	38	0.0	-72.10	307.90	-1.29	-73.39
O=C([N-]S(=O)(=O)C1CCOCC1)C(F)C1CC[NH2+]C1	REAL250004945720	0	38	0.0	-53.60	306.95	-0.61	-54.21
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945721	0	39	0.0	-52.50	310.26	-3.29	-55.79
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945722	0	40	-1.0	-46.06	332.34	-2.85	-48.91
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945723	0	38	0.0	-41.69	298.50	-1.26	-42.95
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945724	0	41	0.0	-69.07	322.10	-0.85	-69.92
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945725	0	41	0.0	-47.19	311.32	-0.91	-48.10
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945726	0	41	0.0	-58.23	315.52	-1.07	-59.30
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945727	0	41	0.0	-70.76	322.91	-0.78	-71.54
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)CC[NH2+]1	REAL250004945728	0	41	0.0	-65.18	322.43	0.21	-64.97
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945729	0	35	0.0	-57.78	286.75	-1.90	-59.68
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945730	0	39	0.0	-66.97	309.10	-1.89	-68.86
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004945731	0	36	0.0	-44.76	291.99	-0.30	-45.06
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945732	0	36	0.0	-49.90	289.65	-2.16	-52.06
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945733	0	34	-1.0	-44.73	307.36	-1.78	-46.51
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945734	0	41	0.0	-54.68	335.58	0.96	-53.72
NCC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)N=CO1	REAL250004945735	0	33	-1.0	-56.00	289.74	-6.05	-62.05
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)N=CO1	REAL250004945735	1	34	0.0	-56.78	293.20	-5.65	-62.43
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1(F)F	REAL250004945736	0	35	0.0	-59.28	298.21	-1.79	-61.07
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004945737	0	36	0.0	-42.96	287.08	-0.68	-43.64
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945738	0	41	0.0	-54.86	323.07	0.02	-54.84
O=C([N-]S(=O)(=O)C1CCOCC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004945739	0	39	0.0	-73.84	309.75	0.31	-73.53
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004945740	0	39	0.0	-60.99	301.93	-0.43	-61.42
O=C([N-]S(=O)(=O)C1CCOCC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004945741	0	39	0.0	-50.36	308.29	0.34	-50.02
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCC[NH2+]1	REAL250004945742	0	35	0.0	-42.77	283.26	-1.04	-43.81
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC[NH2+]CC1	REAL250004945743	0	38	0.0	-67.27	301.45	-0.48	-67.75
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004945744	0	34	-1.0	-55.86	293.64	-0.36	-56.22
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=C1	REAL250004945745	0	34	-1.0	-56.52	293.52	-0.34	-56.86
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945746	0	34	0.0	-67.29	281.97	-2.53	-69.82
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=C1	REAL250004945747	0	38	0.0	-88.47	319.36	-0.19	-88.66
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCC[NH2+]C1	REAL250004945748	0	38	0.0	-63.29	301.31	-0.51	-63.80
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945749	0	36	-1.0	-50.42	290.24	-2.25	-52.67
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945749	1	37	0.0	-45.88	294.60	-1.60	-47.48
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945750	0	39	-1.0	-49.98	314.04	-1.61	-51.59
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945750	1	40	0.0	-45.48	317.45	-1.28	-46.76
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945751	0	37	0.0	-72.74	303.47	-1.74	-74.48
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945752	0	34	-1.0	-49.32	293.14	-6.73	-56.05
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945753	0	33	-1.0	-49.85	275.28	-2.83	-52.68
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945753	1	34	0.0	-45.65	278.37	-2.50	-48.15
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945754	0	34	-1.0	-51.52	288.92	-0.06	-51.58
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945755	0	43	0.0	-42.30	334.98	0.53	-41.77
N[C@H](C(=O)[N-]S(=O)(=O)C1CCOCC1)C1=CC=CC=C1	REAL250004945756	0	37	-1.0	-49.07	313.25	-0.58	-49.65
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945757	0	43	0.0	-77.05	346.47	-0.17	-77.22
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945758	0	39	-1.0	-46.70	307.86	-1.38	-48.08
NC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCC1	REAL250004945759	0	37	-1.0	-49.24	298.34	-1.62	-50.86
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCC1	REAL250004945759	1	38	0.0	-54.51	302.25	-1.42	-55.93
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004945760	0	38	0.0	-77.83	319.37	-0.20	-78.03
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945761	0	40	0.0	-74.68	324.97	-0.96	-75.64
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=C1N	REAL250004945762	0	37	-1.0	-56.43	311.41	0.41	-56.02
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=CC=C1N	REAL250004945763	0	37	-1.0	-57.50	311.30	0.43	-57.07
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOCC2)C=C1	REAL250004945764	0	37	-1.0	-51.78	316.14	0.20	-51.58
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004945765	0	37	-1.0	-51.83	316.03	0.23	-51.60
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945766	0	41	0.0	-64.56	319.11	0.21	-64.35
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945767	0	34	0.0	-56.95	282.22	-1.44	-58.39
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004945768	0	36	0.0	-40.28	292.05	-0.39	-40.67
CC(N)(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004945769	0	37	-1.0	-50.56	302.06	-1.29	-51.85
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004945769	1	38	0.0	-52.30	302.93	-0.94	-53.24
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945770	0	34	0.0	-43.83	277.63	-2.50	-46.33
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945771	0	39	-1.0	-48.23	314.48	-1.42	-49.65
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945771	1	40	0.0	-50.78	315.17	-1.22	-52.00
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC[NH2+]C1	REAL250004945772	0	35	0.0	-55.85	282.60	-1.28	-57.13
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945773	0	35	0.0	-66.87	297.89	-5.46	-72.33
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945773	1	34	-1.0	-46.93	294.59	-5.87	-52.80
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945774	0	40	0.0	-64.14	314.85	-2.63	-66.77
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945775	0	38	0.0	-42.88	313.90	0.45	-42.43
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004945776	0	41	0.0	-61.03	315.54	-1.04	-62.07
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945777	0	38	0.0	-53.48	313.77	0.16	-53.32
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945778	0	37	-1.0	-47.22	313.82	0.66	-46.56
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945779	0	37	0.0	-40.95	299.51	-0.64	-41.59
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945780	0	40	0.0	-53.59	321.07	-0.06	-53.65
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945781	0	35	0.0	-40.89	292.21	-0.40	-41.29
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1CCCC[NH2+]1	REAL250004945782	0	38	0.0	-41.83	302.05	-0.35	-42.18
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945783	0	37	-1.0	-47.21	321.97	-1.57	-48.78
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945783	1	38	0.0	-49.19	323.11	-1.27	-50.46
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945784	0	34	0.0	-43.19	277.43	-1.44	-44.63
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945785	0	36	-1.0	-46.93	292.46	-2.18	-49.11
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945785	1	37	0.0	-45.86	294.49	-1.56	-47.42
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1CCC[NH2+]1	REAL250004945786	0	35	0.0	-42.99	282.64	-1.11	-44.10
N[C@@H](C(=O)[N-]S(=O)(=O)C1CCOCC1)C1=CC=CC=C1	REAL250004945787	0	37	-1.0	-49.19	313.28	-0.59	-49.78
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1CCCC[NH2+]1	REAL250004945788	0	38	0.0	-41.81	301.90	-0.31	-42.12
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945789	0	37	-1.0	-50.65	320.02	-1.60	-52.25
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945789	1	38	0.0	-49.09	323.11	-1.27	-50.36
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945790	0	36	-1.0	-50.50	290.13	-2.22	-52.72
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945790	1	37	0.0	-46.40	293.18	-1.89	-48.29
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945791	0	39	-1.0	-49.94	309.39	-1.24	-51.18
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945791	1	40	0.0	-46.07	312.49	-0.93	-47.00
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004945792	0	36	0.0	-71.81	295.45	-0.45	-72.26
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945793	0	38	0.0	-40.86	302.74	-0.25	-41.11
O=C([N-]S(=O)(=O)C1CCOCC1)C1C[NH2+]CCO1	REAL250004945794	0	36	0.0	-66.21	293.63	-1.84	-68.05
O=C([N-]S(=O)(=O)C1CCOCC1)C1CNCCO1	REAL250004945794	1	35	-1.0	-52.83	290.33	-3.15	-55.98
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945795	0	34	0.0	-42.94	282.34	-1.15	-44.09
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945796	0	35	0.0	-67.34	286.71	-2.07	-69.41
CCCC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945797	0	36	-1.0	-46.53	298.85	-2.07	-48.60
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945797	1	37	0.0	-46.05	299.99	-1.77	-47.82
O=C([N-]S(=O)(=O)C1CCOCC1)C1CSCN1	REAL250004945798	0	32	-1.0	-44.72	281.02	-2.65	-47.37
O=C([N-]S(=O)(=O)C1CCOCC1)C1CSC[NH2+]1	REAL250004945798	1	33	0.0	-42.17	284.31	-1.25	-43.42
COCCC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945799	0	37	-1.0	-47.34	311.03	-3.78	-51.12
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945799	1	38	0.0	-48.21	312.16	-3.47	-51.68
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945800	0	34	0.0	-43.19	277.55	-1.49	-44.68
CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945801	0	39	-1.0	-46.49	320.35	-1.29	-47.78
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945801	1	40	0.0	-45.97	321.49	-0.99	-46.96
NC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1=CC=CC=C1	REAL250004945802	0	37	-1.0	-49.17	313.37	-0.62	-49.79
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945803	0	41	0.0	-67.37	319.10	0.19	-67.18
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945804	0	34	0.0	-62.56	277.87	-2.65	-65.21
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC[NH2+]CC1	REAL250004945805	0	41	0.0	-55.51	315.16	-0.14	-55.65
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC[NH2+]C1	REAL250004945806	0	41	0.0	-44.77	315.14	0.10	-44.67
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC[NH2+]C1	REAL250004945807	0	38	0.0	-55.54	301.61	-0.77	-56.31
CCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC[NH2+]C1	REAL250004945808	0	41	0.0	-56.01	312.67	0.46	-55.55
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945809	0	34	0.0	-43.58	277.51	-2.46	-46.04
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945810	0	34	0.0	-43.83	277.51	-2.46	-46.29
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004945811	0	41	0.0	-78.82	322.17	-0.88	-79.70
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004945812	0	41	0.0	-61.06	315.52	-1.04	-62.10
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945813	0	40	0.0	-41.51	310.23	-1.09	-42.60
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=N1	REAL250004945814	0	33	-1.0	-53.05	288.50	-1.26	-54.31
NC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004945815	0	34	-1.0	-48.62	282.26	-2.27	-50.89
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004945815	1	35	0.0	-53.76	284.06	-1.93	-55.69
O=C([N-]S(=O)(=O)C1CCOCC1)C1COCCN1	REAL250004945816	0	35	-1.0	-48.50	290.31	-3.95	-52.45
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC[NH2+]1	REAL250004945817	0	38	0.0	-48.79	301.87	-0.50	-49.29
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945818	0	39	0.0	-41.25	310.47	-1.91	-43.16
O=C(CC1COCCN1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945818	1	38	-1.0	-48.30	307.43	-3.20	-51.50
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1COCCN1	REAL250004945819	0	35	-1.0	-48.53	290.30	-3.95	-52.48
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)S1	REAL250004945820	0	30	-1.0	-53.54	279.94	-2.20	-55.74
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945821	0	35	0.0	-63.43	294.28	-2.97	-66.40
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945822	0	40	0.0	-64.62	316.43	-1.32	-65.94
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945823	0	37	0.0	-66.46	299.94	-1.79	-68.25
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCCCC[NH2+]1	REAL250004945824	0	41	0.0	-40.22	313.14	0.27	-39.95
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945825	0	37	0.0	-41.66	292.83	-1.93	-43.59
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004945826	0	35	0.0	-82.13	302.30	-2.11	-84.24
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004945826	1	34	-1.0	-54.88	298.83	-2.51	-57.39
O=C([N-]S(=O)(=O)C1CCOCC1)C12CCC(CC1)[NH2+]2	REAL250004945827	0	39	0.0	-48.82	308.02	-0.31	-49.13
O=C([N-]S(=O)(=O)C1CCOCC1)C1(F)CC[NH2+]C1	REAL250004945828	0	35	0.0	-56.24	288.72	-1.24	-57.48
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945829	0	40	0.0	-63.13	314.41	-2.94	-66.07
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945830	0	33	-1.0	-49.82	275.28	-2.83	-52.65
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945830	1	34	0.0	-45.71	278.37	-2.50	-48.21
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004945831	0	38	0.0	-41.87	303.26	-0.71	-42.58
COCC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945832	0	34	-1.0	-47.69	289.81	-4.54	-52.23
O=C([N-]S(=O)(=O)C1CCOCC1)C1C[NH2+]CC12CC2	REAL250004945833	0	39	0.0	-60.64	313.39	-0.12	-60.76
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945834	0	33	-1.0	-48.48	286.16	-2.48	-50.96
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945835	0	40	0.0	-69.88	306.92	-1.39	-71.27
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC12CC[NH2+]C2	REAL250004945836	0	39	0.0	-60.82	315.41	0.07	-60.75
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)C[NH2+]C1	REAL250004945837	0	35	0.0	-56.25	285.11	-1.56	-57.81
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945838	0	35	0.0	-67.62	290.47	-3.13	-70.75
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945839	0	33	0.0	-45.00	288.09	-0.65	-45.65
C#CCNCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945839	1	32	-1.0	-50.10	285.11	-2.02	-52.12
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945840	0	34	-1.0	-49.68	293.82	-1.39	-51.07
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=C1N	REAL250004945841	0	34	-1.0	-59.46	297.01	-1.92	-61.38
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945842	0	37	-1.0	-54.50	309.65	0.26	-54.24
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945843	0	42	0.0	-62.96	333.35	-1.57	-64.53
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945844	0	42	-1.0	-46.84	334.36	-0.90	-47.74
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945844	1	43	0.0	-45.29	335.37	-0.61	-45.90
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945845	0	40	0.0	-42.24	321.63	0.29	-41.95
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004945846	0	38	0.0	-51.10	300.09	-0.27	-51.37
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945847	0	37	0.0	-41.49	299.23	-0.64	-42.13
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945848	0	40	0.0	-41.17	320.73	0.12	-41.05
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945849	0	38	0.0	-39.49	309.10	0.12	-39.37
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945850	0	39	0.0	-70.61	313.39	-1.22	-71.83
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945851	0	41	0.0	-58.35	317.79	0.07	-58.28
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945852	0	38	0.0	-65.70	302.85	-0.48	-66.18
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1C[NH2+]CCO1	REAL250004945853	0	36	0.0	-66.21	293.65	-1.84	-68.05
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1CNCCO1	REAL250004945853	1	35	-1.0	-53.02	290.32	-3.15	-56.17
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=N1	REAL250004945854	0	33	-1.0	-57.21	289.55	-1.38	-58.59
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004945855	0	38	0.0	-45.27	302.32	-1.35	-46.62
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)C[NH2+]CCO1	REAL250004945856	0	39	0.0	-45.83	307.51	-2.03	-47.86
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CNCCO1	REAL250004945856	1	38	-1.0	-47.12	304.42	-3.39	-50.51
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945857	0	37	-1.0	-49.73	308.34	-1.32	-51.05
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945857	1	38	0.0	-45.77	309.81	-0.94	-46.71
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945858	0	41	0.0	-67.03	325.30	0.29	-66.74
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=N1	REAL250004945859	0	32	-1.0	-55.55	284.26	-3.24	-58.79
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945860	0	40	-1.0	-49.56	331.21	-0.76	-50.32
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945860	1	41	0.0	-46.53	334.30	-0.43	-46.96
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1C[NH2+]CCO1	REAL250004945861	0	36	0.0	-66.25	293.51	-1.79	-68.04
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1CNCCO1	REAL250004945861	1	35	-1.0	-52.88	290.46	-3.20	-56.08
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945862	0	43	0.0	-41.42	326.13	-0.70	-42.12
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCC1	REAL250004945863	0	41	0.0	-58.71	314.16	-0.02	-58.73
NC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CCC1	REAL250004945864	0	37	-1.0	-47.13	303.73	-1.53	-48.66
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CCC1	REAL250004945864	1	38	0.0	-48.99	300.60	-1.12	-50.11
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945865	0	37	0.0	-57.61	299.61	-0.77	-58.38
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945866	0	37	-1.0	-50.10	312.64	0.33	-49.77
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945867	0	37	0.0	-44.26	293.80	-0.79	-45.05
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945868	0	35	0.0	-65.76	286.10	-2.10	-67.86
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCC[NH2+]1	REAL250004945869	0	41	0.0	-51.13	314.20	0.28	-50.85
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945870	0	37	0.0	-63.57	294.16	-2.01	-65.58
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)N=C1	REAL250004945871	0	33	-1.0	-58.70	289.41	-2.25	-60.95
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945872	0	38	0.0	-44.09	310.87	-0.16	-44.25
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCC[NH2+]CC1	REAL250004945873	0	41	0.0	-71.86	312.76	-0.03	-71.89
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945874	0	41	0.0	-45.96	315.21	0.07	-45.89
O=C([N-]S(=O)(=O)C1CCOCC1)C1CCCC[NH2+]C1	REAL250004945875	0	41	0.0	-56.11	312.45	0.05	-56.06
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=CC=N1	REAL250004945876	0	37	0.0	-69.72	314.70	-2.04	-71.76
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=CC=N1	REAL250004945876	1	36	-1.0	-50.56	311.24	-2.44	-53.00
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945877	0	40	0.0	-67.69	325.21	0.14	-67.55
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOCC2)N=C1	REAL250004945878	0	36	-1.0	-57.83	309.52	-1.39	-59.22
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004945879	0	37	-1.0	-56.01	313.55	0.56	-55.45
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945880	0	42	-1.0	-46.66	337.92	-0.78	-47.44
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945880	1	43	0.0	-46.22	339.05	-0.47	-46.69
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945881	0	41	0.0	-61.88	323.77	-0.81	-62.69
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945882	0	43	0.0	-41.43	326.02	-0.66	-42.09
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1CSCN1	REAL250004945883	0	32	-1.0	-44.70	281.01	-2.65	-47.35
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1CSC[NH2+]1	REAL250004945883	1	33	0.0	-42.10	284.30	-1.25	-43.35
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945884	0	38	0.0	-45.09	298.56	-0.45	-45.54
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945885	0	34	-1.0	-51.27	290.55	-6.67	-57.94
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945886	0	40	-1.0	-49.68	318.96	-0.99	-50.67
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945886	1	41	0.0	-54.75	322.08	-0.74	-55.49
NC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CCOC1	REAL250004945887	0	38	-1.0	-45.88	310.79	-3.34	-49.22
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CCOC1	REAL250004945887	1	39	0.0	-46.75	313.09	-3.09	-49.84
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945888	0	43	0.0	-42.72	330.62	-0.51	-43.23
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945889	0	36	-1.0	-46.43	310.80	-2.75	-49.18
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945890	0	36	0.0	-42.04	289.57	-3.85	-45.89
O=C([N-]S(=O)(=O)C1CCOCC1)C1C2NCCOC21	REAL250004945891	0	36	-1.0	-49.14	289.53	-3.29	-52.43
O=C([N-]S(=O)(=O)C1CCOCC1)C1C2[NH2+]CCOC21	REAL250004945891	1	37	0.0	-48.19	292.54	-1.99	-50.18
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945892	0	38	0.0	-41.95	310.41	-3.33	-45.28
O=C([N-]S(=O)(=O)C1CCOCC1)C1C2CCC[NH2+]C21	REAL250004945893	0	39	0.0	-60.90	310.20	0.26	-60.64
NC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004945894	0	34	-1.0	-50.45	282.74	-1.88	-52.33
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004945894	1	35	0.0	-48.71	285.92	-1.76	-50.47
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945895	0	40	-1.0	-51.72	314.34	-1.15	-52.87
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945895	1	41	0.0	-55.52	316.44	-0.83	-56.35
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945896	0	41	0.0	-61.02	317.96	-0.35	-61.37
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004945897	0	37	0.0	-76.89	314.39	-1.99	-78.88
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945898	0	38	-1.0	-46.60	314.11	-3.28	-49.88
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945898	1	39	0.0	-51.54	317.11	-3.04	-54.58
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945899	0	39	0.0	-65.20	306.86	-2.43	-67.63
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945900	0	37	0.0	-68.84	299.15	-2.02	-70.86
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945901	0	41	0.0	-61.16	325.85	0.43	-60.73
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945902	0	34	0.0	-43.13	277.43	-1.44	-44.57
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004945903	0	35	0.0	-52.05	288.69	-0.70	-52.75
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945904	0	39	-1.0	-46.49	320.23	-1.25	-47.74
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945904	1	40	0.0	-46.07	321.36	-0.95	-47.02
NC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=CC=N1	REAL250004945905	0	33	-1.0	-51.84	288.89	-1.25	-53.09
N[C@]1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC[C@H](O)C1	REAL250004945906	0	38	-1.0	-52.76	308.63	-4.95	-57.71
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC[C@H](O)C1	REAL250004945906	1	39	0.0	-53.40	311.38	-4.81	-58.21
CC1(C(N)C(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004945907	0	37	-1.0	-47.43	305.64	-1.77	-49.20
O=C([N-]S(=O)(=O)C1CCOCC1)C12COC(C[NH2+]1)C2	REAL250004945908	0	37	0.0	-48.62	299.85	-2.65	-51.27
O=C([N-]S(=O)(=O)C1CCOCC1)C12COC(CN1)C2	REAL250004945908	1	36	-1.0	-49.43	296.49	-3.87	-53.30
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945909	0	38	0.0	-69.73	303.80	-1.47	-71.20
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC[NH2+]C1	REAL250004945910	0	33	0.0	-68.33	277.56	-1.34	-69.67
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CCC[NH2+]C1	REAL250004945911	0	36	0.0	-67.95	292.75	-0.45	-68.40
C=CCC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945912	0	34	-1.0	-49.48	289.66	-2.35	-51.83
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945912	1	35	0.0	-45.52	291.73	-2.00	-47.52
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945913	0	34	-1.0	-48.51	284.48	-5.76	-54.27
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945914	0	34	-1.0	-48.51	284.48	-5.76	-54.27
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1CCC[NH2+]C1	REAL250004945915	0	38	0.0	-63.30	301.31	-0.51	-63.81
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945916	0	39	0.0	-70.79	319.05	-0.90	-71.69
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=CO1	REAL250004945917	0	35	0.0	-53.09	298.69	-2.20	-55.29
NCC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C=CO1	REAL250004945917	1	34	-1.0	-54.86	295.24	-2.61	-57.47
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945918	0	41	0.0	-63.51	322.17	0.09	-63.42
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945919	0	38	-1.0	-48.56	314.61	-3.08	-51.64
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945919	1	39	0.0	-51.53	317.02	-3.02	-54.55
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945920	0	41	0.0	-43.68	311.58	0.23	-43.45
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945921	0	41	0.0	-63.71	322.16	0.09	-63.62
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945922	0	35	0.0	-75.80	305.00	-1.95	-77.75
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004945923	0	38	0.0	-41.89	303.26	-0.71	-42.60
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC1	REAL250004945924	0	38	0.0	-41.67	303.76	-0.73	-42.40
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945925	0	38	0.0	-42.32	309.75	-0.15	-42.47
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C[NH2+]1	REAL250004945926	0	41	0.0	-43.31	316.24	0.31	-43.00
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCOCC2)OC=C1	REAL250004945927	0	35	0.0	-50.13	297.06	-2.27	-52.40
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCOCC2)[NH2+]C1	REAL250004945928	0	41	0.0	-46.39	315.23	0.07	-46.32
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945929	0	39	-1.0	-51.20	305.56	-1.76	-52.96
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945929	1	40	0.0	-51.15	308.16	-1.36	-52.51
O=C([N-]S(=O)(=O)C1CCOCC1)C1(CF)CC[NH2+]C1	REAL250004945930	0	38	0.0	-57.31	306.14	-0.43	-57.74
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)[NH2+]C1	REAL250004945931	0	41	0.0	-46.32	315.19	0.06	-46.26
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945932	0	38	0.0	-68.72	315.23	-3.13	-71.85
O=C([N-]S(=O)(=O)C1CCOCC1)C1[NH2+]CCC12CC2	REAL250004945933	0	39	0.0	-44.52	311.32	0.35	-44.17
NC1=CN(CC(=O)[N-]S(=O)(=O)C2CCOCC2)N=C1	REAL250004945934	0	34	-1.0	-55.65	296.78	-2.34	-57.99
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945935	0	39	0.0	-69.72	318.87	-0.94	-70.66
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945936	0	38	0.0	-68.91	310.91	-1.33	-70.24
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945937	0	41	0.0	-73.93	329.62	-0.51	-74.44
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945938	0	38	0.0	-71.14	307.50	-1.36	-72.50
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004945939	0	38	0.0	-55.58	302.80	-1.58	-57.16
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945940	0	36	-1.0	-44.90	308.31	-2.68	-47.58
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945940	1	37	0.0	-39.96	311.51	-2.35	-42.31
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)[NH2+]1	REAL250004945941	0	41	0.0	-39.02	322.43	0.48	-38.54
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945942	0	40	0.0	-65.39	318.39	-0.98	-66.37
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCOCC2)CC1	REAL250004945943	0	38	0.0	-65.73	308.76	-1.04	-66.77
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945944	0	37	0.0	-54.58	303.90	-0.59	-55.17
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945945	0	41	0.0	-69.07	322.10	-0.85	-69.92
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945946	0	37	-1.0	-49.15	307.71	-3.60	-52.75
CC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CC[NH2+]C1	REAL250004945947	0	41	0.0	-54.32	321.08	-0.03	-54.35
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945948	0	41	0.0	-42.23	323.84	0.02	-42.21
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945949	0	41	0.0	-42.19	323.84	0.03	-42.16
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCCO1	REAL250004945950	0	39	0.0	-51.03	310.83	-2.67	-53.70
NC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC=CC1	REAL250004945951	0	35	-1.0	-48.90	291.01	-1.79	-50.69
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC=CC1	REAL250004945951	1	36	0.0	-53.02	294.44	-1.54	-54.56
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945952	0	34	0.0	-67.77	288.44	-2.48	-70.25
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945953	0	43	0.0	-57.06	328.92	-0.29	-57.35
NC(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CCCC1	REAL250004945954	0	40	-1.0	-51.19	314.65	-0.90	-52.09
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOCC1)C1CCCC1	REAL250004945954	1	41	0.0	-47.27	321.34	-0.43	-47.70
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2CCOCC2)=N1	REAL250004945955	0	34	-1.0	-58.40	294.82	-2.53	-60.93
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC[C@@H]([NH3+])C1	REAL250004945956	0	41	0.0	-71.86	322.04	-0.96	-72.82
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945957	0	40	-1.0	-47.41	332.88	-2.81	-50.22
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945957	1	41	0.0	-48.24	334.02	-2.51	-50.75
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945958	0	41	0.0	-43.20	323.72	-0.03	-43.23
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)CO1	REAL250004945959	0	39	0.0	-70.15	315.74	-3.10	-73.25
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945960	0	38	0.0	-54.10	316.70	-0.04	-54.14
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945961	0	41	0.0	-67.34	319.21	0.15	-67.19
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945962	0	42	-1.0	-46.54	330.26	-0.59	-47.13
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945962	1	43	0.0	-43.68	327.84	-0.51	-44.19
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945963	0	41	0.0	-69.14	322.03	-0.84	-69.98
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945964	0	40	-1.0	-53.42	329.52	-0.26	-53.68
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004945965	0	37	0.0	-83.33	315.30	-2.11	-85.44
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945966	0	31	-1.0	-52.79	269.11	-2.26	-55.05
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=NO1	REAL250004945967	0	33	-1.0	-54.15	293.33	-3.26	-57.41
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=NO1	REAL250004945967	1	34	0.0	-83.72	296.79	-2.86	-86.58
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945968	0	38	0.0	-56.41	301.55	-1.33	-57.74
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945969	0	37	-1.0	-45.35	314.83	-1.50	-46.85
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCOCC3)C[C@@H]12	REAL250004945970	0	36	0.0	-69.12	298.94	-1.35	-70.47
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945971	0	31	-1.0	-52.77	269.35	-2.28	-55.05
NOCCCC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945972	0	34	-1.0	-51.12	291.71	-2.49	-53.61
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945973	0	43	0.0	-43.16	334.61	-0.38	-43.54
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004945974	0	39	0.0	-50.21	307.78	-1.29	-51.50
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)O1	REAL250004945974	1	38	-1.0	-47.97	304.71	-2.62	-50.59
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004945975	0	35	0.0	-70.36	301.04	-3.97	-74.33
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=NN1	REAL250004945975	1	35	0.0	-86.34	300.94	-3.96	-90.30
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2CCOCC2)=C1	REAL250004945975	1	34	-1.0	-48.82	297.58	-4.37	-53.19
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945976	0	41	0.0	-38.91	319.40	0.49	-38.42
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945977	0	34	-1.0	-47.81	289.69	-4.50	-52.31
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945978	0	40	0.0	-41.51	309.71	-1.03	-42.54
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945979	0	40	0.0	-42.50	312.61	-1.14	-43.64
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945980	0	41	0.0	-38.91	319.40	0.49	-38.42
CC12CC(C(=O)[N-]S(=O)(=O)C3CCOCC3)(C1)[NH2+]C2	REAL250004945981	0	39	0.0	-50.35	314.80	-0.29	-50.64
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945982	0	43	0.0	-42.83	334.61	-0.38	-43.21
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOCC1	REAL250004945983	0	41	0.0	-51.36	319.03	0.19	-51.17
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945984	0	34	-1.0	-53.35	285.62	-1.60	-54.95
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1CCOCC1)C[NH2+]C2	REAL250004945985	0	39	0.0	-64.73	313.64	-0.07	-64.80
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945986	0	39	0.0	-45.42	302.39	-3.16	-48.58
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945987	0	37	0.0	-42.69	295.96	-1.66	-44.35
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945988	0	37	0.0	-42.91	295.96	-1.66	-44.57
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945989	0	38	0.0	-51.85	303.57	-1.56	-53.41
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3CCOCC3)(C1)OC2	REAL250004945990	0	37	0.0	-75.10	304.93	-3.67	-78.77
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945991	0	37	-1.0	-47.89	320.65	-1.49	-49.38
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945992	0	30	-1.0	-43.26	263.09	-3.49	-46.75
CCOCC(N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945993	0	37	-1.0	-45.72	312.18	-3.63	-49.35
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945994	0	36	-1.0	-49.87	296.78	-2.06	-51.93
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945994	1	37	0.0	-46.12	299.87	-1.73	-47.85
CC1(CC(=O)[N-]S(=O)(=O)C2CCOCC2)CC[NH2+]C1	REAL250004945995	0	41	0.0	-55.31	317.48	-0.19	-55.50
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945996	0	37	0.0	-70.80	304.32	-1.97	-72.77
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004945997	0	38	0.0	-47.33	302.78	-1.21	-48.54
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004945998	0	39	0.0	-59.41	309.42	-1.19	-60.60
O=C([N-]S(=O)(=O)C1CCOCC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004945999	0	39	0.0	-72.66	308.48	-0.12	-72.78
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)CO1	REAL250004946000	0	39	0.0	-68.51	314.74	-3.18	-71.69
O=C([N-]S(=O)(=O)C1CCOCC1)C1=CC[NH2+]CCC1	REAL250004946001	0	39	0.0	-70.56	307.58	0.19	-70.37
CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC([NH3+])C1	REAL250004946002	0	38	0.0	-67.24	305.92	-1.55	-68.79
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004946003	0	39	0.0	-69.96	315.69	-0.66	-70.62
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004946004	0	41	0.0	-56.09	318.29	-0.21	-56.30
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CCC1	REAL250004946005	0	41	0.0	-67.21	324.21	-1.00	-68.21
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC=CC1	REAL250004946006	0	39	0.0	-57.93	308.82	-0.22	-58.15
O=C([N-]S(=O)(=O)C1CCOCC1)C1CC[NH2+]C12CC2	REAL250004946007	0	39	0.0	-57.11	313.29	-0.09	-57.20
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004946008	0	38	0.0	-80.05	312.18	-1.33	-81.38
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2CCOCC2)C1	REAL250004946009	0	38	0.0	-70.29	313.49	-1.29	-71.58
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CCOCC3)C[C@H]12	REAL250004946010	0	36	0.0	-78.02	297.83	-1.36	-79.38
O=C([N-]S(=O)(=O)C1CCOCC1)C1C=CC[NH2+]C1	REAL250004946011	0	36	0.0	-59.26	292.93	-0.65	-59.91
NC1(C(=O)[N-]S(=O)(=O)C2CCOCC2)CC(F)(F)C1	REAL250004946012	0	34	-1.0	-43.96	294.78	-2.01	-45.97
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004946013	0	38	-1.0	-47.78	306.64	-2.97	-50.75
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1CCOCC1	REAL250004946013	1	39	0.0	-40.84	309.88	-1.67	-42.51
O=C([N-]S(=O)(=O)C1CCOCC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004946014	0	39	0.0	-42.44	305.14	0.00	-42.44
CC1CC(C(=O)[N-]S(=O)(=O)C2CCOCC2)C[NH2+]1	REAL250004946015	0	38	0.0	-57.48	303.43	-0.67	-58.15
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946016	0	37	-1.0	-54.21	316.23	-0.69	-54.90
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946016	1	38	0.0	-51.17	318.68	-0.12	-51.29
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946017	0	37	-1.0	-50.92	318.24	-0.62	-51.54
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946017	1	38	0.0	-48.67	319.33	-0.37	-49.04
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946018	0	38	0.0	-46.38	319.77	-0.02	-46.40
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946019	0	36	0.0	-45.84	305.30	0.56	-45.28
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946020	0	38	0.0	-47.36	319.77	-0.02	-47.38
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946021	0	39	0.0	-43.41	321.70	1.36	-42.05
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)[C@H]2C[C@H]21	REAL250004946022	0	37	0.0	-76.55	316.09	0.08	-76.47
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCCC1	REAL250004946023	0	39	0.0	-51.75	318.67	1.26	-50.49
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C12CCC1CC[NH2+]2	REAL250004946024	0	37	0.0	-52.38	309.63	0.86	-51.52
CN1C=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C(N)=N1	REAL250004946025	0	32	-1.0	-58.02	297.22	-0.64	-58.66
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C12CC(C1)C[NH2+]2	REAL250004946026	0	34	0.0	-53.03	295.34	0.08	-52.95
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C12CCC(C[NH2+]1)C2	REAL250004946027	0	37	0.0	-51.11	310.32	0.67	-50.44
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946028	0	35	-1.0	-50.69	313.86	-0.60	-51.29
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946028	1	36	0.0	-50.59	314.99	-0.30	-50.89
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946029	0	41	0.0	-46.55	341.27	0.76	-45.79
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946030	0	41	0.0	-46.49	341.26	0.76	-45.73
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946031	0	39	0.0	-64.98	328.09	1.37	-63.61
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946032	0	36	0.0	-60.76	305.77	0.23	-60.53
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CCC[NH2+]CC1	REAL250004946033	0	37	0.0	-78.03	309.99	1.22	-76.81
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946034	0	35	0.0	-72.97	297.84	-1.00	-73.97
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946035	0	41	0.0	-56.21	328.02	-0.24	-56.45
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946036	0	39	0.0	-63.80	320.90	0.51	-63.29
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004946037	0	33	0.0	-52.99	292.29	-1.13	-54.12
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946038	0	35	0.0	-45.52	292.84	-0.96	-46.48
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946039	0	34	0.0	-84.04	299.97	-0.57	-84.61
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946040	0	36	0.0	-50.65	306.81	-0.13	-50.78
CC(C)C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C(C)[NH3+]	REAL250004946041	0	41	0.0	-49.98	326.99	0.24	-49.74
N#CCCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946042	0	35	-1.0	-55.25	319.95	-0.67	-55.92
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946042	1	36	0.0	-55.91	323.03	-0.34	-56.25
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946043	0	39	0.0	-77.90	319.17	0.02	-77.88
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC[NH2+]1	REAL250004946044	0	39	0.0	-51.30	319.64	1.53	-49.77
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946045	0	36	0.0	-65.28	310.04	0.56	-64.72
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=CO1	REAL250004946046	0	33	0.0	-82.54	304.92	-1.23	-83.77
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=CO1	REAL250004946046	1	32	-1.0	-59.13	301.45	-1.63	-60.76
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946047	0	32	-1.0	-53.64	292.08	-1.15	-54.79
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946048	0	36	0.0	-74.46	310.38	-1.65	-76.11
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004946049	0	36	0.0	-64.90	310.79	-0.35	-65.25
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CC=N3)(C1)C2	REAL250004946050	0	37	0.0	-88.22	321.07	0.15	-88.07
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946051	0	39	0.0	-61.57	321.62	1.02	-60.55
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946052	0	36	0.0	-75.69	310.20	-0.42	-76.11
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946053	0	37	0.0	-54.38	312.59	-2.42	-56.80
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946054	0	36	0.0	-42.64	300.82	-0.40	-43.04
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946055	0	39	0.0	-73.08	324.37	0.03	-73.05
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946056	0	39	0.0	-52.26	313.51	0.01	-52.25
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946057	0	39	0.0	-62.85	317.83	-0.19	-63.04
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946058	0	39	0.0	-73.75	325.22	0.09	-73.66
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC[NH2+]1	REAL250004946059	0	39	0.0	-68.05	324.74	1.10	-66.95
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946060	0	33	0.0	-62.17	289.07	-1.03	-63.20
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946061	0	37	0.0	-69.96	311.58	-1.01	-70.97
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004946062	0	34	0.0	-49.55	291.02	0.20	-49.35
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946063	0	34	0.0	-52.84	291.92	-1.27	-54.11
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946064	0	39	0.0	-58.10	337.77	1.87	-56.23
NCC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)N=CO1	REAL250004946065	0	31	-1.0	-60.84	292.05	-5.18	-66.02
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)N=CO1	REAL250004946065	1	32	0.0	-61.82	295.52	-4.79	-66.61
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004946066	0	34	0.0	-45.78	289.39	0.20	-45.58
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946067	0	39	0.0	-58.40	325.24	0.93	-57.47
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004946068	0	37	0.0	-41.86	300.85	1.61	-40.25
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004946069	0	37	0.0	-64.39	304.25	0.44	-63.95
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004946070	0	37	0.0	-51.96	310.62	1.17	-50.79
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCC[NH2+]1	REAL250004946071	0	33	0.0	-46.41	284.83	-0.20	-46.61
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CC[NH2+]CC1	REAL250004946072	0	36	0.0	-70.88	303.75	0.38	-70.50
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=C1	REAL250004946073	0	32	-1.0	-60.03	295.95	0.51	-59.52
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C=C1	REAL250004946074	0	32	-1.0	-60.68	295.82	0.53	-60.15
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946075	0	32	0.0	-71.12	284.16	-1.62	-72.74
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCC[NH2+]C1	REAL250004946076	0	36	0.0	-66.02	303.62	0.36	-65.66
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946077	0	34	-1.0	-53.92	293.70	-1.01	-54.93
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946077	1	35	0.0	-49.12	296.79	-0.68	-49.80
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946078	0	37	-1.0	-51.02	318.25	-0.65	-51.67
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946078	1	38	0.0	-51.18	318.68	-0.12	-51.30
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946079	0	35	0.0	-76.48	305.66	-0.83	-77.31
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946080	0	32	-1.0	-54.87	292.84	-5.80	-60.67
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946081	0	31	-1.0	-50.61	279.54	-1.93	-52.54
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946081	1	32	0.0	-48.94	280.68	-1.62	-50.56
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946082	0	32	-1.0	-55.92	291.23	0.81	-55.11
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946083	0	41	0.0	-47.38	335.95	1.68	-45.70
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946084	0	41	0.0	-80.90	348.66	0.74	-80.16
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946085	0	37	-1.0	-51.03	310.17	-0.50	-51.53
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCCC1	REAL250004946086	0	35	-1.0	-53.33	300.65	-0.75	-54.08
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCCC1	REAL250004946086	1	36	0.0	-55.80	304.56	-0.55	-56.35
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946087	0	38	0.0	-78.55	327.16	-0.05	-78.60
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004946088	0	29	-1.0	-52.54	268.56	-1.83	-54.37
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946089	0	39	0.0	-68.59	321.41	1.08	-67.51
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946090	0	32	0.0	-60.42	284.41	-0.53	-60.95
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004946091	0	34	0.0	-43.76	294.27	0.54	-43.22
CC(N)(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250004946092	0	35	-1.0	-52.74	304.34	-0.35	-53.09
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250004946092	1	36	0.0	-53.37	305.23	-0.06	-53.43
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946093	0	32	0.0	-47.21	279.82	-1.59	-48.80
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946094	0	37	-1.0	-55.42	315.00	-0.67	-56.09
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946094	1	38	0.0	-52.76	317.36	-0.30	-53.06
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CC[NH2+]C1	REAL250004946095	0	33	0.0	-59.96	284.88	-0.39	-60.35
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946096	0	33	0.0	-70.82	300.08	-4.55	-75.37
NCC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946096	1	32	-1.0	-51.42	296.78	-4.96	-56.38
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946097	0	38	0.0	-68.41	317.15	-1.76	-70.17
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946098	0	36	0.0	-46.33	316.21	1.32	-45.01
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004946099	0	39	0.0	-65.84	317.83	-0.16	-66.00
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946100	0	36	0.0	-56.96	316.08	1.03	-55.93
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946101	0	35	0.0	-44.46	301.70	0.27	-44.19
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946102	0	38	0.0	-57.07	323.26	0.85	-56.22
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946103	0	33	0.0	-44.43	294.52	0.47	-43.96
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@H]1CCCC[NH2+]1	REAL250004946104	0	36	0.0	-45.05	303.72	0.65	-44.40
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946105	0	32	0.0	-46.64	279.73	-0.56	-47.20
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946106	0	34	-1.0	-53.90	293.70	-1.01	-54.91
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946106	1	35	0.0	-50.25	295.88	-1.02	-51.27
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1CCC[NH2+]1	REAL250004946107	0	33	0.0	-46.66	284.84	-0.19	-46.85
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1CCCC[NH2+]1	REAL250004946108	0	36	0.0	-45.03	303.74	0.66	-44.37
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946109	0	34	-1.0	-50.62	295.66	-0.98	-51.60
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946109	1	35	0.0	-49.10	296.79	-0.68	-49.78
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946110	0	37	-1.0	-54.11	311.69	-0.36	-54.47
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946110	1	38	0.0	-49.22	314.80	-0.05	-49.27
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004946111	0	34	0.0	-75.51	297.65	0.43	-75.08
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946112	0	36	0.0	-44.52	305.05	0.62	-43.90
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1C[NH2+]CCO1	REAL250004946113	0	34	0.0	-69.01	295.82	-0.92	-69.93
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CNCCO1	REAL250004946113	1	33	-1.0	-56.84	292.64	-2.28	-59.12
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946114	0	32	0.0	-46.39	284.54	-0.24	-46.63
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946115	0	33	0.0	-70.55	288.98	-1.20	-71.75
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946116	0	34	-1.0	-54.11	299.09	-1.19	-55.30
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946116	1	35	0.0	-49.92	302.18	-0.86	-50.78
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CSCN1	REAL250004946117	0	30	-1.0	-52.53	284.06	-1.56	-54.09
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CSC[NH2+]1	REAL250004946117	1	31	0.0	-47.63	285.36	-0.37	-48.00
COCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946118	0	35	-1.0	-51.75	313.22	-2.87	-54.62
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946118	1	36	0.0	-52.19	314.35	-2.56	-54.75
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946119	0	32	0.0	-46.62	279.74	-0.56	-47.18
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946120	0	37	-1.0	-50.81	322.55	-0.38	-51.19
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946120	1	38	0.0	-49.86	323.68	-0.08	-49.94
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946121	0	39	0.0	-71.34	321.41	1.07	-70.27
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946122	0	32	0.0	-66.10	280.06	-1.73	-67.83
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC[NH2+]CC1	REAL250004946123	0	39	0.0	-59.97	317.47	0.74	-59.23
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC[NH2+]C1	REAL250004946124	0	39	0.0	-49.36	317.45	0.99	-48.37
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC[NH2+]C1	REAL250004946125	0	36	0.0	-61.17	304.29	0.10	-61.07
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC[NH2+]C1	REAL250004946126	0	39	0.0	-56.16	318.88	1.38	-54.78
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946127	0	32	0.0	-47.21	279.82	-1.59	-48.80
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946128	0	32	0.0	-48.09	279.82	-1.59	-49.68
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004946129	0	39	0.0	-82.23	324.36	0.04	-82.19
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004946130	0	39	0.0	-65.88	317.83	-0.16	-66.04
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946131	0	38	0.0	-47.07	314.92	-0.28	-47.35
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C=N1	REAL250004946132	0	31	-1.0	-57.34	290.81	-0.39	-57.73
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250004946133	0	32	-1.0	-52.68	284.45	-1.36	-54.04
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250004946133	1	33	0.0	-54.93	286.40	-1.08	-56.01
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1COCCN1	REAL250004946134	0	33	-1.0	-52.15	291.91	-3.13	-55.28
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC[NH2+]1	REAL250004946135	0	36	0.0	-50.98	304.18	0.37	-50.61
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946136	0	37	0.0	-44.75	312.79	-1.04	-45.79
O=C(CC1COCCN1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946136	1	36	-1.0	-52.54	309.73	-2.33	-54.87
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1COCCN1	REAL250004946137	0	33	-1.0	-52.17	291.91	-3.13	-55.30
NC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)S1	REAL250004946138	0	28	-1.0	-57.43	282.25	-1.33	-58.76
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946139	0	33	0.0	-67.46	296.47	-2.06	-69.52
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946140	0	38	0.0	-67.73	318.26	-0.65	-68.38
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946141	0	35	0.0	-69.44	302.14	-0.88	-70.32
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCCCC[NH2+]1	REAL250004946142	0	39	0.0	-43.32	315.65	1.06	-42.26
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946143	0	35	0.0	-64.39	294.73	-1.33	-65.72
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)O1	REAL250004946144	0	33	0.0	-84.99	304.61	-1.23	-86.22
NCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)O1	REAL250004946144	1	32	-1.0	-57.61	301.14	-1.62	-59.23
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C12CCC(CC1)[NH2+]2	REAL250004946145	0	37	0.0	-51.10	310.33	0.56	-50.54
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1(F)CC[NH2+]C1	REAL250004946146	0	33	0.0	-60.72	290.97	-0.36	-61.08
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946147	0	38	0.0	-65.22	316.72	-2.07	-67.29
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946148	0	31	-1.0	-50.59	279.54	-1.93	-52.52
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946148	1	32	0.0	-49.45	280.68	-1.62	-51.07
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250004946149	0	36	0.0	-46.12	305.57	0.16	-45.96
COCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946150	0	32	-1.0	-51.79	292.00	-3.63	-55.42
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1C[NH2+]CC12CC2	REAL250004946151	0	37	0.0	-64.24	315.70	0.75	-63.49
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946152	0	31	-1.0	-49.86	291.00	-1.50	-51.36
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946153	0	38	0.0	-73.89	309.11	-0.48	-74.37
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CC12CC[NH2+]C2	REAL250004946154	0	37	0.0	-70.35	314.82	0.98	-69.37
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C[NH2+]C1	REAL250004946155	0	33	0.0	-59.93	287.42	-0.69	-60.62
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946156	0	33	0.0	-68.01	294.99	-2.33	-70.34
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946157	0	30	-1.0	-54.27	287.30	-1.11	-55.38
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946157	1	31	0.0	-48.39	290.28	0.26	-48.13
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946158	0	32	-1.0	-53.44	296.13	-0.52	-53.96
CN1N=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C=C1N	REAL250004946159	0	32	-1.0	-64.10	299.33	-1.04	-65.14
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946160	0	40	-1.0	-54.24	333.37	0.26	-53.98
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946160	1	41	0.0	-51.42	336.65	0.52	-50.90
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946161	0	38	0.0	-45.68	323.82	1.20	-44.48
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250004946162	0	36	0.0	-52.37	302.29	0.64	-51.73
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946163	0	35	0.0	-44.96	301.42	0.27	-44.69
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946164	0	38	0.0	-44.60	322.92	1.04	-43.56
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946165	0	36	0.0	-43.02	311.40	0.99	-42.03
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946166	0	37	0.0	-74.67	315.69	-0.35	-75.02
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946167	0	39	0.0	-62.01	320.11	0.95	-61.06
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946168	0	36	0.0	-69.38	305.18	0.39	-68.99
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1C[NH2+]CCO1	REAL250004946169	0	34	0.0	-69.00	295.82	-0.92	-69.92
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1CNCCO1	REAL250004946169	1	33	-1.0	-56.63	292.64	-2.28	-58.91
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=N1	REAL250004946170	0	31	-1.0	-61.91	291.86	-0.50	-62.41
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250004946171	0	36	0.0	-48.71	304.63	-0.48	-49.19
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C[NH2+]CCO1	REAL250004946172	0	37	0.0	-49.70	309.82	-1.16	-50.86
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CNCCO1	REAL250004946172	1	36	-1.0	-51.90	306.73	-2.52	-54.42
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946173	0	35	-1.0	-54.14	308.97	-0.39	-54.53
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946173	1	36	0.0	-49.01	312.12	-0.07	-49.08
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946174	0	39	0.0	-70.73	327.61	1.16	-69.57
NC1=CN=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C=N1	REAL250004946175	0	30	-1.0	-60.14	286.57	-2.37	-62.51
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946176	0	38	-1.0	-50.55	335.36	0.19	-50.36
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946176	1	39	0.0	-50.44	336.49	0.48	-49.96
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@H]1C[NH2+]CCO1	REAL250004946177	0	34	0.0	-68.06	295.81	-0.92	-68.98
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@H]1CNCCO1	REAL250004946177	1	33	-1.0	-56.92	292.63	-2.28	-59.20
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946178	0	41	0.0	-45.70	328.32	0.20	-45.50
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCCC1	REAL250004946179	0	39	0.0	-58.47	318.53	0.83	-57.64
NC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CCC1	REAL250004946180	0	35	-1.0	-54.46	305.51	-0.63	-55.09
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CCC1	REAL250004946180	1	36	0.0	-49.88	308.56	-0.29	-50.17
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946181	0	35	0.0	-61.16	301.80	0.15	-61.01
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946182	0	35	0.0	-46.65	298.54	0.11	-46.54
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946183	0	33	0.0	-70.11	288.40	-1.23	-71.34
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCCC[NH2+]1	REAL250004946184	0	39	0.0	-52.53	316.50	1.15	-51.38
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946185	0	35	0.0	-67.26	296.35	-1.09	-68.35
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)N=C1	REAL250004946186	0	31	-1.0	-63.51	291.72	-1.36	-64.87
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCC[NH2+]CC1	REAL250004946187	0	39	0.0	-74.91	315.06	0.84	-74.07
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946188	0	39	0.0	-45.32	325.05	1.18	-44.14
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CCCC[NH2+]C1	REAL250004946189	0	39	0.0	-60.91	314.33	1.09	-59.82
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946190	0	38	0.0	-71.38	327.40	1.05	-70.33
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946191	0	40	-1.0	-54.15	338.16	0.11	-54.04
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946191	1	41	0.0	-50.07	341.25	0.44	-49.63
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946192	0	39	0.0	-69.02	325.12	0.09	-68.93
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946193	0	41	0.0	-45.70	328.33	0.22	-45.48
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1CSCN1	REAL250004946194	0	30	-1.0	-51.34	284.40	-1.60	-52.94
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1CSC[NH2+]1	REAL250004946194	1	31	0.0	-44.43	286.83	-0.34	-44.77
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946195	0	36	0.0	-48.32	300.63	0.45	-47.87
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946196	0	32	-1.0	-53.92	295.32	-5.82	-59.74
CC1CCC(N)(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946197	0	38	-1.0	-53.75	321.27	-0.12	-53.87
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946197	1	39	0.0	-55.75	324.39	0.13	-55.62
NC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CCOC1	REAL250004946198	0	36	-1.0	-50.58	312.33	-2.50	-53.08
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CCOC1	REAL250004946198	1	37	0.0	-50.05	313.03	-2.14	-52.19
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946199	0	41	0.0	-46.98	332.93	0.36	-46.62
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946200	0	34	0.0	-42.83	291.88	-3.02	-45.85
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1C2NCCOC21	REAL250004946201	0	34	-1.0	-54.05	291.93	-2.42	-56.47
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1C2[NH2+]CCOC21	REAL250004946201	1	35	0.0	-52.05	294.85	-1.12	-53.17
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946202	0	36	0.0	-46.04	312.71	-2.46	-48.50
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1C2CCC[NH2+]C21	REAL250004946203	0	37	0.0	-64.31	312.50	1.13	-63.18
NC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250004946204	0	32	-1.0	-54.98	289.13	-1.22	-56.20
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250004946204	1	33	0.0	-49.22	291.37	-0.73	-49.95
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946205	0	38	-1.0	-56.17	316.65	-0.27	-56.44
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946205	1	39	0.0	-56.59	318.72	0.04	-56.55
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946206	0	39	0.0	-63.41	320.15	0.56	-62.85
COC1CC(N)(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946207	0	36	-1.0	-50.59	316.41	-2.41	-53.00
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946207	1	37	0.0	-53.32	319.31	-2.15	-55.47
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946208	0	37	0.0	-68.74	309.17	-1.56	-70.30
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946209	0	35	0.0	-72.70	301.34	-1.10	-73.80
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946210	0	39	0.0	-64.43	328.09	1.37	-63.06
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946211	0	32	0.0	-46.72	279.73	-0.57	-47.29
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004946212	0	33	0.0	-53.63	290.47	0.37	-53.26
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946213	0	37	-1.0	-50.72	322.54	-0.38	-51.10
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946213	1	38	0.0	-49.83	323.68	-0.08	-49.91
NC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=CC=N1	REAL250004946214	0	31	-1.0	-55.88	291.19	-0.38	-56.26
N[C@]1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC[C@H](O)C1	REAL250004946215	0	36	-1.0	-56.82	311.10	-4.10	-60.92
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC[C@H](O)C1	REAL250004946215	1	37	0.0	-54.51	313.66	-3.92	-58.43
CC1(C(N)C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004946216	0	35	-1.0	-54.23	300.83	-0.28	-54.51
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C12COC(C[NH2+]1)C2	REAL250004946217	0	35	0.0	-51.03	302.16	-1.78	-52.81
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C12COC(CN1)C2	REAL250004946217	1	34	-1.0	-53.72	298.79	-3.00	-56.72
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946218	0	36	0.0	-71.93	305.33	-0.61	-72.54
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CC[NH2+]C1	REAL250004946219	0	31	0.0	-70.63	279.87	-0.47	-71.10
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CCC[NH2+]C1	REAL250004946220	0	34	0.0	-69.77	295.06	0.43	-69.34
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946221	0	32	-1.0	-50.37	292.83	-1.41	-51.78
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946221	1	33	0.0	-49.39	293.92	-1.09	-50.48
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946222	0	32	-1.0	-58.42	286.70	-5.13	-63.55
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946223	0	32	-1.0	-58.42	286.70	-5.13	-63.55
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@H]1CCC[NH2+]C1	REAL250004946224	0	36	0.0	-66.06	303.62	0.36	-65.70
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946225	0	37	0.0	-73.92	321.22	0.01	-73.91
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C=CO1	REAL250004946226	0	33	0.0	-57.60	301.02	-1.33	-58.93
NCC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C=CO1	REAL250004946226	1	32	-1.0	-59.24	297.53	-1.74	-60.98
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946227	0	39	0.0	-65.38	324.47	0.97	-64.41
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946228	0	36	-1.0	-54.56	314.12	-2.01	-56.57
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946228	1	37	0.0	-53.26	319.35	-2.15	-55.41
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946229	0	39	0.0	-48.27	313.91	1.12	-47.15
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946230	0	39	0.0	-66.35	324.46	0.96	-65.39
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946231	0	33	0.0	-79.41	307.19	-1.04	-80.45
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250004946232	0	36	0.0	-45.30	305.58	0.16	-45.14
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250004946233	0	36	0.0	-45.57	309.75	-0.05	-45.62
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C[NH2+]1	REAL250004946234	0	39	0.0	-49.98	318.44	1.03	-48.95
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)OC=C1	REAL250004946235	0	33	0.0	-55.09	299.38	-1.39	-56.48
CC1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)[NH2+]C1	REAL250004946236	0	39	0.0	-44.80	325.05	1.15	-43.65
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946237	0	37	-1.0	-52.56	309.40	-0.70	-53.26
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946237	1	38	0.0	-52.94	310.07	-0.48	-53.42
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)[NH2+]C1	REAL250004946238	0	39	0.0	-49.77	317.53	0.93	-48.84
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946239	0	36	0.0	-72.10	317.42	-2.22	-74.32
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1[NH2+]CCC12CC2	REAL250004946240	0	37	0.0	-47.72	313.63	1.22	-46.50
NC1=CN(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)N=C1	REAL250004946241	0	32	-1.0	-59.76	299.09	-1.47	-61.23
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946242	0	37	0.0	-73.37	321.04	-0.02	-73.39
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946243	0	36	0.0	-71.70	313.10	-0.41	-72.11
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946244	0	39	0.0	-77.85	331.94	0.36	-77.49
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946245	0	36	0.0	-75.38	309.81	-0.49	-75.87
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250004946246	0	36	0.0	-56.56	304.99	-0.67	-57.23
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)[NH2+]1	REAL250004946247	0	39	0.0	-42.67	324.73	1.34	-41.33
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946248	0	38	0.0	-68.87	320.59	-0.07	-68.94
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC1	REAL250004946249	0	36	0.0	-68.59	311.06	-0.17	-68.76
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946250	0	35	0.0	-58.02	306.09	0.32	-57.70
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946251	0	39	0.0	-73.08	324.37	0.03	-73.05
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946252	0	35	-1.0	-53.27	310.02	-2.73	-56.00
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC[NH2+]C1	REAL250004946253	0	39	0.0	-70.59	324.20	0.84	-69.75
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946254	0	39	0.0	-46.93	325.99	0.83	-46.10
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946255	0	39	0.0	-45.98	326.15	0.89	-45.09
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCCO1	REAL250004946256	0	37	0.0	-52.41	313.90	-1.84	-54.25
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC=CC1	REAL250004946257	0	33	-1.0	-52.97	293.19	-0.87	-53.84
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC=CC1	REAL250004946257	1	34	0.0	-54.14	296.62	-0.62	-54.76
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946258	0	32	0.0	-72.01	290.63	-1.57	-73.58
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946259	0	41	0.0	-73.95	332.87	0.51	-73.44
NC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CCCC1	REAL250004946260	0	38	-1.0	-54.94	321.24	0.02	-54.92
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CCCC1	REAL250004946260	1	39	0.0	-53.78	318.22	0.50	-53.28
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=N1	REAL250004946261	0	32	-1.0	-63.26	297.12	-1.66	-64.92
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC[C@@H]([NH3+])C1	REAL250004946262	0	39	0.0	-71.37	324.65	-0.11	-71.48
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946263	0	39	0.0	-45.97	326.22	0.89	-45.08
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CO1	REAL250004946264	0	37	0.0	-75.08	317.53	-2.26	-77.34
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946265	0	36	0.0	-57.58	318.89	0.87	-56.71
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946266	0	39	0.0	-71.19	321.40	1.06	-70.13
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946267	0	40	-1.0	-50.74	332.45	0.32	-50.42
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946267	1	41	0.0	-47.27	330.47	0.35	-46.92
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946268	0	39	0.0	-73.08	324.36	0.03	-73.05
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946269	0	29	-1.0	-56.79	271.66	-1.41	-58.20
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=NO1	REAL250004946270	0	31	-1.0	-58.47	295.64	-2.39	-60.86
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=NO1	REAL250004946270	1	32	0.0	-88.22	299.10	-1.99	-90.21
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946271	0	36	0.0	-62.86	305.20	-0.65	-63.51
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CC=N3)C[C@@H]12	REAL250004946272	0	34	0.0	-73.47	301.26	-0.48	-73.95
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946273	0	29	-1.0	-56.85	271.66	-1.41	-58.26
NOCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946274	0	32	-1.0	-55.22	293.90	-1.58	-56.80
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946275	0	41	0.0	-48.78	336.75	0.33	-48.45
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)O1	REAL250004946276	0	37	0.0	-51.40	310.07	-0.41	-51.81
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)O1	REAL250004946276	1	36	-1.0	-51.89	307.03	-1.75	-53.64
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=C1	REAL250004946277	0	33	0.0	-74.04	303.35	-3.10	-77.14
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=NN1	REAL250004946277	1	33	0.0	-90.33	303.26	-3.09	-93.42
NCC1=NNC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)=C1	REAL250004946277	1	32	-1.0	-52.50	299.89	-3.50	-56.00
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946278	0	39	0.0	-42.55	321.69	1.36	-41.19
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946279	0	32	-1.0	-52.11	292.00	-3.63	-55.74
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946280	0	38	0.0	-47.07	314.92	-0.27	-47.34
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946281	0	38	0.0	-44.90	312.42	-0.18	-45.08
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946282	0	39	0.0	-42.59	321.70	1.36	-41.23
CC12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CC=N3)(C1)[NH2+]C2	REAL250004946283	0	37	0.0	-52.53	317.11	0.58	-51.95
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946284	0	41	0.0	-47.77	336.79	0.33	-47.44
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946285	0	39	0.0	-71.13	321.41	1.07	-70.06
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946286	0	32	-1.0	-57.21	287.81	-0.68	-57.89
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C[NH2+]C2	REAL250004946287	0	37	0.0	-67.58	315.76	0.81	-66.77
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946288	0	37	0.0	-49.99	304.67	-2.29	-52.28
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946289	0	35	0.0	-46.33	298.27	-0.79	-47.12
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946290	0	35	0.0	-47.20	298.27	-0.79	-47.99
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946291	0	36	0.0	-55.33	305.92	-0.66	-55.99
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CC=N3)(C1)OC2	REAL250004946292	0	35	0.0	-79.52	307.39	-2.81	-82.33
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946293	0	28	-1.0	-47.53	265.40	-2.62	-50.15
CCOCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946294	0	35	-1.0	-51.85	313.86	-2.67	-54.52
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946295	0	34	-1.0	-54.07	299.09	-1.19	-55.26
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946295	1	35	0.0	-49.90	302.17	-0.86	-50.76
CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC[NH2+]C1	REAL250004946296	0	39	0.0	-59.13	319.79	0.68	-58.45
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946297	0	35	0.0	-66.85	306.50	-1.04	-67.89
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946298	0	36	0.0	-51.06	305.98	-0.17	-51.23
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946299	0	30	0.0	-68.15	273.02	-1.65	-69.80
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946300	0	37	0.0	-63.63	311.66	-0.32	-63.95
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004946301	0	37	0.0	-76.33	310.94	0.76	-75.57
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CO1	REAL250004946302	0	37	0.0	-71.35	316.67	-2.20	-73.55
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1=CC[NH2+]CCC1	REAL250004946303	0	37	0.0	-74.29	309.94	1.09	-73.20
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC([NH3+])C1	REAL250004946304	0	36	0.0	-71.44	308.23	-0.68	-72.12
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C1	REAL250004946305	0	37	0.0	-75.29	320.10	0.22	-75.07
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946306	0	39	0.0	-59.10	320.49	0.71	-58.39
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250004946307	0	39	0.0	-67.71	326.41	-0.09	-67.80
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CC=CC1	REAL250004946308	0	37	0.0	-57.28	311.02	0.70	-56.58
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1CC[NH2+]C12CC2	REAL250004946309	0	37	0.0	-60.28	315.16	0.83	-59.45
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CC=N3)C[C@H]12	REAL250004946310	0	34	0.0	-81.31	300.03	-0.46	-81.77
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)C1C=CC[NH2+]C1	REAL250004946311	0	34	0.0	-63.07	295.24	0.23	-62.84
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946312	0	36	-1.0	-52.19	308.99	-2.10	-54.29
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250004946312	1	37	0.0	-44.08	312.18	-0.78	-44.86
O=C([N-]S(=O)(=O)CC1=CC=CC=N1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004946313	0	37	0.0	-46.25	307.65	0.84	-45.41
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)C[NH2+]1	REAL250004946314	0	36	0.0	-59.72	305.62	0.25	-59.47
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946315	0	29	0.0	-62.32	283.17	-2.71	-65.03
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)CC1	REAL250004946316	0	27	0.0	-45.08	277.64	-2.88	-47.96
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946317	0	29	0.0	-56.60	278.45	-2.97	-59.57
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946318	0	27	0.0	-52.81	274.38	-2.72	-55.53
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1CCC[NH2+]1	REAL250004946319	0	27	0.0	-37.93	270.17	-1.94	-39.87
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946320	0	26	0.0	-60.53	269.50	-3.37	-63.90
CC(N)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946321	0	22	-1.0	-40.46	243.95	-4.45	-44.91
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946321	1	23	0.0	-42.50	247.56	-4.18	-46.68
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946322	0	28	-1.0	-41.14	279.03	-2.77	-43.91
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946322	1	29	0.0	-41.34	282.13	-2.44	-43.78
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946323	0	29	0.0	-65.20	291.00	-2.57	-67.77
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946324	0	25	-1.0	-41.09	262.93	-3.71	-44.80
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946324	1	26	0.0	-41.06	266.01	-3.37	-44.43
NOCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946325	0	20	-1.0	-42.15	236.78	-3.75	-45.90
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946326	0	23	0.0	-39.41	248.18	-2.83	-42.24
NC1(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)CC1	REAL250004946327	0	23	-1.0	-40.99	253.51	-3.58	-44.57
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946328	0	26	0.0	-50.64	269.74	-2.28	-52.92
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946329	0	26	0.0	-39.50	265.15	-3.30	-42.80
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1CC[NH2+]C1	REAL250004946330	0	27	0.0	-50.05	270.20	-2.12	-52.17
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946331	0	29	0.0	-35.92	287.03	-1.46	-37.38
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946332	0	27	0.0	-35.87	279.85	-1.27	-37.14
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946333	0	22	-1.0	-37.77	244.25	-4.51	-42.28
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946333	1	23	0.0	-42.27	247.16	-4.12	-46.39
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946334	0	26	0.0	-38.34	265.07	-2.33	-40.67
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946335	0	28	-1.0	-41.79	278.17	-3.06	-44.85
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946335	1	29	0.0	-41.48	281.22	-2.76	-44.24
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)[C@@H]1CCC[NH2+]1	REAL250004946336	0	27	0.0	-38.80	271.35	-2.00	-40.80
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946337	0	22	-1.0	-40.57	243.95	-4.44	-45.01
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946337	1	23	0.0	-42.31	247.17	-4.12	-46.43
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946338	0	28	-1.0	-41.05	279.03	-2.77	-43.82
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946338	1	29	0.0	-41.37	282.12	-2.45	-43.82
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946339	0	26	0.0	-37.91	269.87	-1.98	-39.89
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)C1	REAL250004946340	0	27	0.0	-60.42	274.31	-2.95	-63.37
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946341	0	28	-1.0	-41.03	284.42	-2.94	-43.97
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946341	1	29	0.0	-41.45	287.51	-2.61	-44.06
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946342	0	26	0.0	-38.28	265.07	-2.32	-40.60
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946343	0	26	0.0	-56.59	265.39	-3.47	-60.06
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946344	0	26	0.0	-39.74	265.15	-3.30	-43.04
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946345	0	26	0.0	-39.55	265.15	-3.30	-42.85
NC1(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)CCC1	REAL250004946346	0	26	-1.0	-39.75	269.78	-3.11	-42.86
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)CCC1	REAL250004946346	1	27	0.0	-45.85	271.21	-2.84	-48.69
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946347	0	27	0.0	-56.68	281.80	-3.68	-60.36
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946348	0	29	0.0	-58.98	287.47	-2.63	-61.61
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946349	0	29	0.0	-37.28	280.42	-2.67	-39.95
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946350	0	25	-1.0	-41.15	262.92	-3.71	-44.86
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946350	1	26	0.0	-40.96	266.01	-3.38	-44.34
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946351	0	26	-1.0	-39.24	277.33	-5.38	-44.62
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)C[NH2+]C1	REAL250004946352	0	27	0.0	-45.31	273.33	-2.46	-47.77
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946353	0	27	0.0	-56.72	280.43	-3.95	-60.67
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946354	0	25	0.0	-39.88	275.61	-1.48	-41.36
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946354	1	24	-1.0	-41.30	272.63	-2.86	-44.16
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946355	0	29	0.0	-36.35	286.75	-1.49	-37.84
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946356	0	29	0.0	-51.28	287.13	-1.60	-52.88
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946357	0	29	0.0	-37.92	283.92	-1.59	-39.51
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)C1	REAL250004946358	0	27	0.0	-59.27	273.74	-2.98	-62.25
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946359	0	29	0.0	-57.46	281.68	-2.85	-60.31
NC(C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1)C1CC1	REAL250004946360	0	26	-1.0	-41.74	270.39	-2.76	-44.50
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1)C1CC1	REAL250004946360	1	27	0.0	-44.02	273.56	-2.65	-46.67
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946361	0	29	0.0	-62.10	286.67	-2.85	-64.95
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946362	0	26	0.0	-38.32	265.07	-2.33	-40.65
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C(Cl)S2)CC1	REAL250004946363	0	27	0.0	-43.15	275.67	-1.39	-44.54
O=C([N-]S(=O)(=O)C1=CN=C(Cl)S1)C1=CC[NH2+]C1	REAL250004946364	0	25	0.0	-59.42	265.22	-2.26	-61.68
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946365	0	26	-1.0	-37.71	278.15	-3.16	-40.87
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946365	1	27	0.0	-40.99	279.25	-2.84	-43.83
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946366	0	26	-1.0	-43.83	270.18	-6.69	-50.52
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946367	0	26	-1.0	-43.83	270.18	-6.69	-50.52
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946368	0	29	0.0	-48.32	291.42	-1.43	-49.75
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946369	0	23	-1.0	-43.38	256.99	-3.04	-46.42
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946370	0	23	-1.0	-42.09	257.69	-3.05	-45.14
NOCCCC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946371	0	26	-1.0	-42.08	279.23	-3.33	-45.41
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946372	0	26	-1.0	-37.39	277.85	-5.45	-42.84
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946373	0	26	-1.0	-43.94	273.15	-2.31	-46.25
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946374	0	29	0.0	-38.63	283.60	-2.50	-41.13
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946375	0	29	0.0	-38.45	283.60	-2.50	-40.95
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946376	0	22	-1.0	-37.02	250.20	-4.37	-41.39
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946377	0	28	-1.0	-41.06	284.42	-2.94	-44.00
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946377	1	29	0.0	-41.33	287.51	-2.61	-43.94
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C(Cl)S1	REAL250004946378	0	24	0.0	-57.92	258.35	-3.40	-61.32
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946379	0	41	-1.0	-48.99	342.74	1.93	-47.06
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946379	1	42	0.0	-45.91	345.19	2.51	-43.40
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946380	0	41	-1.0	-49.33	343.26	1.95	-47.38
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946380	1	42	0.0	-44.16	345.84	2.26	-41.90
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946381	0	42	0.0	-41.98	346.27	2.60	-39.38
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946382	0	40	0.0	-39.94	331.53	3.25	-36.69
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946383	0	42	0.0	-42.00	346.28	2.60	-39.40
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C12CC(C1)C[NH2+]2	REAL250004946384	0	38	0.0	-48.70	321.85	2.70	-46.00
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946385	0	39	-1.0	-48.71	338.41	2.00	-46.71
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946385	1	40	0.0	-45.46	341.50	2.33	-43.13
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946386	0	40	0.0	-56.06	332.28	2.86	-53.20
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946387	0	39	0.0	-67.96	324.35	1.62	-66.34
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CC1	REAL250004946388	0	37	0.0	-48.57	318.80	1.49	-47.08
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946389	0	39	0.0	-41.14	319.36	1.66	-39.48
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C1	REAL250004946390	0	38	0.0	-79.25	326.48	2.05	-77.20
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946391	0	40	0.0	-42.63	331.91	2.61	-40.02
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C1	REAL250004946392	0	40	0.0	-59.85	336.55	3.20	-56.65
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CC1	REAL250004946393	0	40	0.0	-59.00	337.45	2.20	-56.80
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C1	REAL250004946394	0	40	0.0	-71.34	335.67	2.14	-69.20
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946395	0	40	0.0	-39.74	327.34	2.22	-37.52
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946396	0	37	0.0	-57.14	315.56	1.59	-55.55
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004946397	0	38	0.0	-44.25	317.32	2.82	-41.43
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946398	0	38	0.0	-46.89	318.44	1.35	-45.54
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004946399	0	38	0.0	-44.30	315.91	2.73	-41.57
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1CCC[NH2+]1	REAL250004946400	0	37	0.0	-41.54	312.07	2.46	-39.08
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[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946402	0	36	0.0	-66.00	310.67	1.01	-64.99
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CC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946404	0	32	-1.0	-45.09	285.42	-0.13	-45.22
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946404	1	33	0.0	-45.69	288.35	0.26	-45.43
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946405	0	38	-1.0	-45.36	322.17	1.64	-43.72
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946405	1	39	0.0	-44.60	323.30	1.95	-42.65
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946406	0	41	-1.0	-48.42	341.58	2.20	-46.22
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946406	1	42	0.0	-44.15	345.84	2.26	-41.89
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946407	0	39	0.0	-71.40	332.17	1.80	-69.60
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946408	0	36	-1.0	-48.49	321.83	-3.19	-51.68
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946409	0	35	-1.0	-48.83	304.10	0.67	-48.16
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946409	1	36	0.0	-44.37	307.19	1.00	-43.37
NOCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946410	0	30	-1.0	-50.14	277.96	0.50	-49.64
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946411	0	33	0.0	-43.03	289.36	1.54	-41.49
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946412	0	41	-1.0	-49.24	334.71	2.10	-47.14
NC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CCCC1	REAL250004946413	0	39	-1.0	-51.29	327.06	1.88	-49.41
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CCCC1	REAL250004946413	1	40	0.0	-51.60	331.07	2.08	-49.52
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946414	0	42	0.0	-73.52	353.67	2.58	-70.94
NC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CC1	REAL250004946415	0	33	-1.0	-48.91	294.67	0.79	-48.12
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946416	0	36	0.0	-55.48	310.92	2.09	-53.39
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004946417	0	38	0.0	-39.04	320.76	3.14	-35.90
CC(N)(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC1	REAL250004946418	0	39	-1.0	-50.65	329.54	2.21	-48.44
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC1	REAL250004946418	1	40	0.0	-49.14	331.75	2.56	-46.58
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946419	0	36	0.0	-42.83	306.33	1.04	-41.79
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946420	0	41	-1.0	-50.00	341.78	2.00	-48.00
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946420	1	42	0.0	-47.64	344.13	2.37	-45.27
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC[NH2+]C1	REAL250004946421	0	37	0.0	-54.74	311.42	2.22	-52.52
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946422	0	37	0.0	-65.93	326.59	-1.93	-67.86
NCC(=O)NCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946422	1	36	-1.0	-46.21	323.29	-2.33	-48.54
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946423	0	40	0.0	-41.42	342.71	3.94	-37.48
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946424	0	40	0.0	-52.03	342.58	3.66	-48.37
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946425	0	39	0.0	-39.58	328.21	2.89	-36.69
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946426	0	42	0.0	-52.13	349.77	3.47	-48.66
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946427	0	37	0.0	-39.53	321.03	3.10	-36.43
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946428	0	32	-1.0	-48.19	285.13	-0.07	-48.26
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946428	1	33	0.0	-45.92	288.73	0.19	-45.73
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@H]1CCCC[NH2+]1	REAL250004946429	0	40	0.0	-40.22	330.24	3.28	-36.94
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946430	0	36	0.0	-41.95	306.24	2.07	-39.88
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946431	0	38	-1.0	-45.34	322.14	1.64	-43.70
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946431	1	39	0.0	-44.64	323.30	1.95	-42.69
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@@H]1CCC[NH2+]1	REAL250004946432	0	37	0.0	-41.68	311.33	2.42	-39.26
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C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946434	1	33	0.0	-45.90	288.74	0.19	-45.71
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946435	0	38	-1.0	-49.46	318.96	1.28	-48.18
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946435	1	39	0.0	-45.12	321.99	1.60	-43.52
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946436	0	41	-1.0	-48.80	338.21	2.26	-46.54
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946436	1	42	0.0	-44.73	341.31	2.58	-42.15
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004946437	0	38	0.0	-70.52	324.16	3.06	-67.46
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946438	0	40	0.0	-39.43	331.78	3.32	-36.11
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1C[NH2+]CCO1	REAL250004946439	0	38	0.0	-63.79	322.32	1.71	-62.08
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1CNCCO1	REAL250004946439	1	37	-1.0	-51.61	319.15	0.34	-51.27
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946440	0	36	0.0	-41.50	311.04	2.39	-39.11
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C1	REAL250004946441	0	37	0.0	-65.97	315.51	1.42	-64.55
CCCC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946442	0	38	-1.0	-48.85	325.60	1.43	-47.42
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946442	1	39	0.0	-44.80	328.69	1.76	-43.04
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946443	0	36	0.0	-41.93	306.24	2.06	-39.87
CCCCC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946444	0	41	-1.0	-45.47	349.05	2.25	-43.22
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946444	1	42	0.0	-44.74	350.18	2.55	-42.19
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946445	0	36	0.0	-61.25	306.57	0.90	-60.35
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CC[NH2+]C1	REAL250004946446	0	40	0.0	-55.90	330.80	2.73	-53.17
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946447	0	36	0.0	-42.83	306.32	1.04	-41.79
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946448	0	36	0.0	-42.86	306.33	1.04	-41.82
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946449	0	42	0.0	-41.76	341.43	2.35	-39.41
NC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CCC1	REAL250004946450	0	36	-1.0	-50.30	309.57	1.28	-49.02
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CCC1	REAL250004946450	1	37	0.0	-50.64	312.91	1.54	-49.10
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CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CCC[NH2+]1	REAL250004946452	0	40	0.0	-46.04	330.69	2.99	-43.05
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@@H]1COCCN1	REAL250004946453	0	37	-1.0	-47.58	319.12	-0.46	-48.04
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946454	0	37	0.0	-62.27	322.98	0.57	-61.70
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946455	0	42	0.0	-62.73	344.77	1.97	-60.76
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946456	0	39	0.0	-64.75	328.64	1.74	-63.01
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946457	0	39	0.0	-59.36	321.24	1.30	-58.06
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946458	0	35	-1.0	-48.84	304.10	0.67	-48.17
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946458	1	36	0.0	-44.36	307.18	1.00	-43.36
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC1	REAL250004946459	0	40	0.0	-40.84	332.08	2.79	-38.05
COCC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946460	0	36	-1.0	-46.71	318.51	-1.01	-47.72
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946461	0	42	0.0	-68.69	335.62	2.14	-66.55
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C[NH2+]C1	REAL250004946462	0	37	0.0	-54.64	313.93	1.94	-52.70
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946463	0	37	0.0	-62.92	321.50	0.29	-62.63
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946464	0	35	0.0	-43.50	316.79	2.88	-40.62
C#CCNCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946464	1	34	-1.0	-48.99	313.81	1.51	-47.48
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946465	0	42	0.0	-40.79	350.33	3.82	-36.97
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CCC1	REAL250004946466	0	40	0.0	-48.13	328.80	3.26	-44.87
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946467	0	39	0.0	-40.22	327.93	2.90	-37.32
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946468	0	42	0.0	-39.78	349.42	3.67	-36.11
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946469	0	40	0.0	-38.28	339.67	3.61	-34.67
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946470	0	40	0.0	-64.36	331.69	3.01	-61.35
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@@H]1C[NH2+]CCO1	REAL250004946471	0	38	0.0	-63.83	322.32	1.71	-62.12
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@@H]1CNCCO1	REAL250004946471	1	37	-1.0	-51.61	319.15	0.34	-51.27
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CCC1	REAL250004946472	0	40	0.0	-43.63	329.92	2.09	-41.54
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946473	0	39	-1.0	-45.49	337.66	2.25	-43.24
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946473	1	40	0.0	-43.51	340.30	2.50	-41.01
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@H]1C[NH2+]CCO1	REAL250004946474	0	38	0.0	-63.83	322.33	1.71	-62.12
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@H]1CNCCO1	REAL250004946474	1	37	-1.0	-51.74	319.14	0.35	-51.39
NC(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1)C1CCC1	REAL250004946475	0	39	-1.0	-49.69	332.46	1.91	-47.78
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1)C1CCC1	REAL250004946475	1	40	0.0	-47.62	329.42	2.37	-45.25
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946476	0	39	0.0	-56.19	328.31	2.77	-53.42
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946477	0	39	0.0	-40.83	323.49	2.81	-38.02
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C1	REAL250004946478	0	37	0.0	-65.97	315.48	1.42	-64.55
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946479	0	39	0.0	-62.29	322.86	1.53	-60.76
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946480	0	42	0.0	-66.39	353.91	3.68	-62.71
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946481	0	40	0.0	-43.64	327.18	3.08	-40.56
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946482	0	36	-1.0	-50.08	319.35	-3.17	-53.25
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946483	0	38	0.0	-39.94	318.43	-0.40	-40.34
NC(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC1	REAL250004946484	0	36	-1.0	-46.01	313.16	1.63	-44.38
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC1	REAL250004946484	1	37	0.0	-44.71	317.88	1.89	-42.82
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946485	0	39	0.0	-67.72	327.85	1.52	-66.20
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946486	0	36	0.0	-41.94	306.25	2.07	-39.87
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CC1	REAL250004946487	0	37	0.0	-49.04	317.51	2.80	-46.24
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946488	0	41	-1.0	-45.47	349.05	2.25	-43.22
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946488	1	42	0.0	-44.74	350.18	2.55	-42.19
CC1(C(N)C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CC1	REAL250004946489	0	39	-1.0	-46.36	334.46	1.72	-44.64
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C1	REAL250004946490	0	40	0.0	-68.84	332.64	2.03	-66.81
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1=CC[NH2+]C1	REAL250004946491	0	35	0.0	-65.88	306.38	2.15	-63.73
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1=CCC[NH2+]C1	REAL250004946492	0	38	0.0	-65.23	321.58	3.04	-62.19
C=CCC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946493	0	36	-1.0	-45.27	319.37	1.22	-44.05
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946493	1	37	0.0	-44.33	320.43	1.54	-42.79
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946494	0	36	-1.0	-47.58	313.30	-2.25	-49.83
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946495	0	36	-1.0	-47.58	313.30	-2.25	-49.83
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)[C@H]1CCC[NH2+]C1	REAL250004946496	0	40	0.0	-60.88	330.13	2.98	-57.90
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC1	REAL250004946497	0	40	0.0	-40.86	332.08	2.79	-38.07
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1)C1CC1	REAL250004946498	0	40	0.0	-40.85	332.57	2.76	-38.09
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946499	0	41	-1.0	-50.39	334.27	1.77	-48.62
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946499	1	42	0.0	-48.03	336.89	2.18	-45.85
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946500	0	40	0.0	-66.82	339.61	2.21	-64.61
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C1	REAL250004946501	0	40	0.0	-69.60	336.31	2.13	-67.47
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CCC1	REAL250004946502	0	40	0.0	-53.27	331.50	1.95	-51.32
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946503	0	42	0.0	-63.58	347.10	2.55	-61.03
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CC1	REAL250004946504	0	40	0.0	-63.85	337.58	2.45	-61.40
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946505	0	39	0.0	-53.08	332.60	2.94	-50.14
NC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CC=CC1	REAL250004946506	0	37	-1.0	-47.78	319.70	1.75	-46.03
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CC=CC1	REAL250004946506	1	38	0.0	-49.98	323.13	2.00	-47.98
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946507	0	36	0.0	-66.47	317.14	1.05	-65.42
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946508	0	40	0.0	-52.61	345.40	3.50	-49.11
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946509	0	33	-1.0	-50.13	298.86	1.21	-48.92
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946510	0	40	0.0	-60.55	333.02	1.94	-58.61
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC3=CC=CC=C3)C[C@@H]12	REAL250004946511	0	38	0.0	-67.83	327.79	2.14	-65.69
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946512	0	33	-1.0	-50.13	298.86	1.20	-48.93
NOCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946513	0	36	-1.0	-49.93	320.41	1.05	-48.88
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946514	0	36	-1.0	-46.69	318.51	-1.01	-47.70
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946515	0	42	0.0	-40.46	338.52	2.46	-38.00
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946516	0	42	0.0	-40.50	338.93	2.44	-38.06
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946517	0	36	-1.0	-52.09	314.32	1.95	-50.14
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946518	0	39	0.0	-41.90	324.77	1.84	-40.06
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946519	0	39	0.0	-41.91	324.77	1.84	-40.07
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946520	0	40	0.0	-59.17	331.01	2.07	-57.10
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946521	0	32	-1.0	-42.29	291.91	0.01	-42.28
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946522	0	38	-1.0	-48.85	325.60	1.44	-47.41
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946522	1	39	0.0	-44.81	328.68	1.76	-43.05
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946523	0	40	0.0	-47.46	332.15	2.48	-44.98
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250004946524	0	34	0.0	-63.00	299.53	0.97	-62.03
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)CC([NH3+])C1	REAL250004946525	0	40	0.0	-65.91	334.74	1.94	-63.97
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCC3=CC=CC=C3)C[C@H]12	REAL250004946526	0	38	0.0	-76.01	326.54	2.17	-73.84
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1)C1C=CC[NH2+]C1	REAL250004946527	0	38	0.0	-58.24	321.75	2.85	-55.39
CC1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2)C[NH2+]1	REAL250004946528	0	40	0.0	-54.30	332.42	2.93	-51.37
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946529	0	35	0.0	-71.26	302.20	-0.44	-71.70
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946530	0	31	-1.0	-51.87	276.96	-1.59	-53.46
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946530	1	32	0.0	-50.21	279.88	-1.20	-51.41
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946531	0	34	-1.0	-52.23	297.58	-0.75	-52.98
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946531	1	35	0.0	-48.85	298.72	-0.45	-49.30
NOCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946532	0	29	-1.0	-56.81	269.48	-0.82	-57.63
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946533	0	32	0.0	-47.42	280.90	0.09	-47.33
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC3=CN=CC=C32)CC1	REAL250004946534	0	32	-1.0	-53.55	286.60	-0.66	-54.21
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946535	0	35	0.0	-60.17	302.45	0.64	-59.53
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946536	0	35	0.0	-47.60	297.84	-0.37	-47.97
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946537	0	31	-1.0	-55.15	276.96	-1.58	-56.73
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946537	1	32	0.0	-50.17	279.88	-1.20	-51.37
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946538	0	35	0.0	-46.34	297.77	0.60	-45.74
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946539	0	31	-1.0	-55.32	276.96	-1.58	-56.90
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946539	1	32	0.0	-50.17	279.88	-1.20	-51.37
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946540	0	35	0.0	-45.88	302.57	0.95	-44.93
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946541	0	35	0.0	-46.36	297.77	0.61	-45.75
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946542	0	35	0.0	-66.05	298.09	-0.54	-66.59
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946543	0	35	0.0	-47.68	297.86	-0.38	-48.06
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946544	0	35	0.0	-47.98	297.86	-0.38	-48.36
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946545	0	34	-1.0	-52.12	297.58	-0.76	-52.88
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946545	1	35	0.0	-48.87	298.71	-0.45	-49.32
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946546	0	35	0.0	-46.22	297.77	0.60	-45.62
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946547	0	32	-1.0	-58.05	289.70	-0.12	-58.17
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946548	0	32	-1.0	-56.38	290.39	-0.14	-56.52
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946549	0	31	-1.0	-50.84	282.90	-1.44	-52.28
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=CC=C21	REAL250004946550	0	33	0.0	-67.70	291.05	-0.48	-68.18
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946551	0	37	-1.0	-50.24	314.92	-0.37	-50.61
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946551	1	38	0.0	-46.68	319.18	-0.31	-46.99
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946552	0	37	-1.0	-50.60	316.07	-0.64	-51.24
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946552	1	38	0.0	-46.39	319.18	-0.31	-46.70
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946553	0	38	0.0	-43.99	319.61	0.04	-43.95
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946554	0	36	0.0	-42.40	304.87	0.69	-41.71
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946555	0	38	0.0	-44.54	319.61	0.04	-44.50
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946556	0	39	0.0	-40.10	321.54	1.42	-38.68
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)[C@H]2C[C@H]21	REAL250004946557	0	37	0.0	-74.21	316.09	0.16	-74.05
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCC1	REAL250004946558	0	39	0.0	-51.48	318.52	1.27	-50.21
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C12CCC1CC[NH2+]2	REAL250004946559	0	37	0.0	-50.81	309.71	0.93	-49.88
CN1C=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C(N)=N1	REAL250004946560	0	32	-1.0	-54.65	297.07	-0.59	-55.24
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C12CC(C1)C[NH2+]2	REAL250004946561	0	34	0.0	-51.33	295.19	0.14	-51.19
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C12CCC(C[NH2+]1)C2	REAL250004946562	0	37	0.0	-50.07	310.15	0.73	-49.34
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946563	0	35	-1.0	-47.06	313.70	-0.54	-47.60
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946563	1	36	0.0	-48.16	314.84	-0.24	-48.40
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946564	0	41	0.0	-44.15	341.10	0.82	-43.33
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946565	0	41	0.0	-44.64	341.11	0.82	-43.82
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946566	0	39	0.0	-62.16	327.93	1.42	-60.74
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946567	0	36	0.0	-58.83	300.83	0.21	-58.62
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CCC[NH2+]CC1	REAL250004946568	0	37	0.0	-75.29	309.82	1.28	-74.01
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946569	0	35	0.0	-70.06	297.69	-0.94	-71.00
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946570	0	41	0.0	-52.17	327.86	-0.17	-52.34
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946571	0	39	0.0	-60.47	320.74	0.57	-59.90
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004946572	0	33	0.0	-50.42	292.14	-1.07	-51.49
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946573	0	35	0.0	-44.02	296.07	-1.00	-45.02
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946574	0	34	0.0	-81.46	299.81	-0.51	-81.97
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946575	0	36	0.0	-44.88	305.30	0.03	-44.85
CC(C)C(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C(C)[NH3+]	REAL250004946576	0	41	0.0	-54.22	327.16	0.67	-53.55
N#CCCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946577	0	35	-1.0	-51.96	319.79	-0.61	-52.57
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946577	1	36	0.0	-53.76	322.88	-0.28	-54.04
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946578	0	39	0.0	-70.12	320.52	0.04	-70.08
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC[NH2+]1	REAL250004946579	0	39	0.0	-49.55	319.67	1.75	-47.80
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946580	0	36	0.0	-62.20	309.88	0.62	-61.58
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=CO1	REAL250004946581	0	33	0.0	-79.57	304.76	-1.17	-80.74
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=CO1	REAL250004946581	1	32	-1.0	-54.71	301.30	-1.57	-56.28
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946582	0	32	-1.0	-50.24	291.93	-1.09	-51.33
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946583	0	36	0.0	-70.98	310.22	-1.60	-72.58
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004946584	0	36	0.0	-62.31	310.63	-0.30	-62.61
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CN=C3)(C1)C2	REAL250004946585	0	37	0.0	-85.17	320.92	0.20	-84.97
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946586	0	39	0.0	-58.55	324.81	1.11	-57.44
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946587	0	36	0.0	-72.63	310.05	-0.36	-72.99
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946588	0	37	0.0	-53.12	312.44	-2.36	-55.48
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946589	0	36	0.0	-43.26	300.63	-0.33	-43.59
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946590	0	39	0.0	-69.92	324.21	0.09	-69.83
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946591	0	39	0.0	-48.24	313.34	0.07	-48.17
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946592	0	39	0.0	-59.19	317.68	-0.13	-59.32
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946593	0	39	0.0	-71.27	325.13	0.15	-71.12
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC[NH2+]1	REAL250004946594	0	39	0.0	-65.37	324.60	1.15	-64.22
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946595	0	33	0.0	-59.04	288.90	-0.97	-60.01
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946596	0	37	0.0	-67.80	311.36	-0.97	-68.77
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004946597	0	34	0.0	-46.44	290.66	0.26	-46.18
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946598	0	34	0.0	-51.00	291.70	-1.21	-52.21
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946599	0	39	0.0	-55.44	337.61	1.93	-53.51
NCC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)N=CO1	REAL250004946600	0	31	-1.0	-52.88	291.89	-5.12	-58.00
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)N=CO1	REAL250004946600	1	32	0.0	-58.53	295.36	-4.73	-63.26
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004946601	0	34	0.0	-44.39	289.33	0.27	-44.12
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946602	0	39	0.0	-56.03	325.09	0.99	-55.04
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004946603	0	37	0.0	-39.01	300.70	1.67	-37.34
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004946604	0	37	0.0	-61.51	303.63	0.55	-60.96
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004946605	0	37	0.0	-50.33	310.46	1.23	-49.10
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCC[NH2+]1	REAL250004946606	0	33	0.0	-43.92	285.41	-0.11	-44.03
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC[NH2+]CC1	REAL250004946607	0	36	0.0	-67.66	303.60	0.45	-67.21
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=C1	REAL250004946608	0	32	-1.0	-56.33	295.80	0.57	-55.76
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=C1	REAL250004946609	0	32	-1.0	-56.98	295.67	0.59	-56.39
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946610	0	32	0.0	-68.11	284.01	-1.56	-69.67
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCC[NH2+]C1	REAL250004946611	0	36	0.0	-63.08	303.47	0.41	-62.67
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946612	0	34	-1.0	-47.49	294.24	-1.26	-48.75
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946612	1	35	0.0	-46.81	296.64	-0.62	-47.43
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946613	0	37	-1.0	-47.31	318.09	-0.56	-47.87
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946613	1	38	0.0	-46.70	319.18	-0.31	-47.01
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946614	0	35	0.0	-73.37	305.51	-0.77	-74.14
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946615	0	32	-1.0	-49.99	295.17	-5.76	-55.75
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946616	0	31	-1.0	-50.46	277.44	-1.90	-52.36
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946616	1	32	0.0	-46.62	280.53	-1.56	-48.18
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946617	0	32	-1.0	-52.07	291.00	0.89	-51.18
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946618	0	41	0.0	-46.05	332.61	1.54	-44.51
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946619	0	41	0.0	-77.67	348.51	0.80	-76.87
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946620	0	37	-1.0	-47.25	310.02	-0.44	-47.69
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCC1	REAL250004946621	0	35	-1.0	-49.78	300.49	-0.69	-50.47
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCC1	REAL250004946621	1	36	0.0	-54.36	304.40	-0.49	-54.85
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946622	0	38	0.0	-75.28	327.01	0.01	-75.27
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004946623	0	29	-1.0	-50.64	268.01	-1.77	-52.41
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946624	0	39	0.0	-65.38	321.26	1.14	-64.24
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946625	0	32	0.0	-57.70	284.25	-0.48	-58.18
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004946626	0	34	0.0	-41.40	294.09	0.58	-40.82
CC(N)(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004946627	0	35	-1.0	-49.23	304.19	-0.29	-49.52
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004946627	1	36	0.0	-52.06	305.08	-0.00	-52.06
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946628	0	32	0.0	-44.80	279.66	-1.53	-46.33
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946629	0	37	-1.0	-51.59	315.11	-0.56	-52.15
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946629	1	38	0.0	-51.06	317.20	-0.24	-51.30
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC[NH2+]C1	REAL250004946630	0	33	0.0	-56.75	284.75	-0.34	-57.09
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946631	0	33	0.0	-67.85	299.92	-4.49	-72.34
NCC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946631	1	32	-1.0	-47.86	296.63	-4.90	-52.76
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946632	0	38	0.0	-64.97	317.01	-1.70	-66.67
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946633	0	36	0.0	-44.07	316.06	1.38	-42.69
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004946634	0	39	0.0	-62.52	317.68	-0.10	-62.62
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946635	0	36	0.0	-54.30	315.92	1.09	-53.21
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946636	0	35	0.0	-42.07	301.55	0.33	-41.74
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946637	0	38	0.0	-54.44	323.10	0.91	-53.53
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946638	0	33	0.0	-42.07	294.37	0.53	-41.54
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@H]1CCCC[NH2+]1	REAL250004946639	0	36	0.0	-42.47	303.58	0.72	-41.75
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946640	0	32	0.0	-44.19	279.58	-0.51	-44.70
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946641	0	34	-1.0	-50.95	292.68	-1.26	-52.21
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946641	1	35	0.0	-47.56	295.73	-0.96	-48.52
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1CCC[NH2+]1	REAL250004946642	0	33	0.0	-43.86	285.42	-0.13	-43.99
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1CCCC[NH2+]1	REAL250004946643	0	36	0.0	-42.40	303.58	0.71	-41.69
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946644	0	34	-1.0	-46.94	295.51	-0.92	-47.86
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946644	1	35	0.0	-47.27	295.33	-0.96	-48.23
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946645	0	37	-1.0	-47.13	313.57	-0.27	-47.40
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946645	1	38	0.0	-46.95	314.65	0.01	-46.94
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004946646	0	34	0.0	-72.73	297.50	0.49	-72.24
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946647	0	36	0.0	-41.39	305.12	0.75	-40.64
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1C[NH2+]CCO1	REAL250004946648	0	34	0.0	-66.70	295.66	-0.86	-67.56
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CNCCO1	REAL250004946648	1	33	-1.0	-53.26	292.49	-2.22	-55.48
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946649	0	32	0.0	-44.10	284.38	-0.18	-44.28
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946650	0	33	0.0	-67.75	288.83	-1.14	-68.89
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946651	0	34	-1.0	-50.44	298.94	-1.13	-51.57
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946651	1	35	0.0	-47.30	302.02	-0.80	-48.10
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CSCN1	REAL250004946652	0	30	-1.0	-49.09	283.91	-1.50	-50.59
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CSC[NH2+]1	REAL250004946652	1	31	0.0	-43.25	286.45	-0.31	-43.56
COCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946653	0	35	-1.0	-51.43	311.11	-2.83	-54.26
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946653	1	36	0.0	-49.57	314.20	-2.50	-52.07
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946654	0	32	0.0	-44.24	279.58	-0.51	-44.75
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946655	0	37	-1.0	-47.12	322.39	-0.32	-47.44
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946655	1	38	0.0	-47.31	323.52	-0.02	-47.33
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946656	0	39	0.0	-68.16	321.25	1.12	-67.04
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946657	0	32	0.0	-63.31	279.91	-1.67	-64.98
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC[NH2+]CC1	REAL250004946658	0	39	0.0	-56.74	317.31	0.81	-55.93
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC[NH2+]C1	REAL250004946659	0	39	0.0	-45.85	317.30	1.04	-44.81
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC[NH2+]C1	REAL250004946660	0	36	0.0	-56.49	303.77	0.17	-56.32
CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC[NH2+]C1	REAL250004946661	0	39	0.0	-57.16	317.64	1.50	-55.66
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946662	0	32	0.0	-44.82	279.66	-1.53	-46.35
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946663	0	32	0.0	-45.26	279.66	-1.53	-46.79
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004946664	0	39	0.0	-79.10	324.21	0.10	-79.00
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004946665	0	39	0.0	-61.22	317.67	-0.10	-61.32
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946666	0	38	0.0	-42.45	311.86	-0.10	-42.55
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=N1	REAL250004946667	0	31	-1.0	-53.75	290.66	-0.33	-54.08
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004946668	0	32	-1.0	-51.78	282.91	-1.28	-53.06
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004946668	1	33	0.0	-53.82	286.21	-1.00	-54.82
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1COCCN1	REAL250004946669	0	33	-1.0	-48.69	291.76	-3.07	-51.76
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC[NH2+]1	REAL250004946670	0	36	0.0	-49.07	304.03	0.43	-48.64
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946671	0	37	0.0	-42.42	312.63	-0.98	-43.40
O=C(CC1COCCN1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946671	1	36	-1.0	-48.96	309.58	-2.27	-51.23
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1COCCN1	REAL250004946672	0	33	-1.0	-49.19	292.46	-3.03	-52.22
NC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)S1	REAL250004946673	0	28	-1.0	-53.96	282.10	-1.27	-55.23
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946674	0	33	0.0	-64.23	296.31	-2.00	-66.23
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946675	0	38	0.0	-64.69	318.11	-0.59	-65.28
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946676	0	35	0.0	-67.09	301.98	-0.82	-67.91
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCCCC[NH2+]1	REAL250004946677	0	39	0.0	-41.33	315.29	1.20	-40.13
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946678	0	35	0.0	-61.58	294.57	-1.27	-62.85
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)O1	REAL250004946679	0	33	0.0	-82.19	304.45	-1.16	-83.35
NCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)O1	REAL250004946679	1	32	-1.0	-53.94	300.99	-1.57	-55.51
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C12CCC(CC1)[NH2+]2	REAL250004946680	0	37	0.0	-47.09	308.64	0.74	-46.35
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1(F)CC[NH2+]C1	REAL250004946681	0	33	0.0	-57.60	290.87	-0.31	-57.91
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946682	0	38	0.0	-63.67	316.57	-2.01	-65.68
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946683	0	31	-1.0	-47.04	279.39	-1.87	-48.91
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946683	1	32	0.0	-46.90	280.53	-1.56	-48.46
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004946684	0	36	0.0	-42.86	305.42	0.22	-42.64
COCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946685	0	32	-1.0	-48.31	291.85	-3.57	-51.88
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1C[NH2+]CC12CC2	REAL250004946686	0	37	0.0	-61.51	315.55	0.81	-60.70
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946687	0	31	-1.0	-45.11	291.74	-1.61	-46.72
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946688	0	38	0.0	-70.66	308.95	-0.43	-71.09
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC12CC[NH2+]C2	REAL250004946689	0	37	0.0	-60.65	317.57	1.01	-59.64
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C[NH2+]C1	REAL250004946690	0	33	0.0	-56.69	287.27	-0.63	-57.32
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946691	0	33	0.0	-65.50	294.94	-2.25	-67.75
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946692	0	31	0.0	-46.08	290.13	0.32	-45.76
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946692	1	30	-1.0	-50.71	287.15	-1.05	-51.76
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946693	0	32	-1.0	-50.29	295.98	-0.46	-50.75
CN1N=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=C1N	REAL250004946694	0	32	-1.0	-60.26	299.17	-0.98	-61.24
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946695	0	40	-1.0	-50.54	334.31	0.03	-50.51
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946695	1	41	0.0	-46.61	337.41	0.36	-46.25
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946696	0	38	0.0	-43.37	323.67	1.26	-42.11
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004946697	0	36	0.0	-51.59	303.75	0.68	-50.91
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946698	0	35	0.0	-42.64	301.27	0.33	-42.31
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946699	0	38	0.0	-42.34	322.76	1.09	-41.25
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946700	0	36	0.0	-40.65	311.25	1.06	-39.59
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946701	0	37	0.0	-71.42	315.54	-0.29	-71.71
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946702	0	39	0.0	-59.08	319.89	1.01	-58.07
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946703	0	36	0.0	-66.33	305.02	0.45	-65.88
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1C[NH2+]CCO1	REAL250004946704	0	34	0.0	-66.74	295.66	-0.86	-67.60
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1CNCCO1	REAL250004946704	1	33	-1.0	-53.51	292.47	-2.22	-55.73
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=N1	REAL250004946705	0	31	-1.0	-57.89	291.71	-0.44	-58.33
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004946706	0	36	0.0	-46.24	304.48	-0.42	-46.66
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C[NH2+]CCO1	REAL250004946707	0	37	0.0	-47.15	309.67	-1.10	-48.25
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CNCCO1	REAL250004946707	1	36	-1.0	-48.12	306.58	-2.46	-50.58
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946708	0	35	-1.0	-50.39	310.50	-0.39	-50.78
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946708	1	36	0.0	-46.14	313.63	-0.06	-46.20
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946709	0	39	0.0	-67.54	327.45	1.22	-66.32
NC1=CN=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=N1	REAL250004946710	0	30	-1.0	-56.34	286.41	-2.31	-58.65
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946711	0	38	-1.0	-47.06	335.20	0.25	-46.81
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946711	1	39	0.0	-47.14	336.33	0.54	-46.60
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@H]1C[NH2+]CCO1	REAL250004946712	0	34	0.0	-66.18	295.66	-0.86	-67.04
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@H]1CNCCO1	REAL250004946712	1	33	-1.0	-53.50	292.48	-2.22	-55.72
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946713	0	41	0.0	-42.40	328.17	0.27	-42.13
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCC1	REAL250004946714	0	39	0.0	-57.87	317.26	0.91	-56.96
NC(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CCC1	REAL250004946715	0	35	-1.0	-47.66	305.86	-0.59	-48.25
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CCC1	REAL250004946715	1	36	0.0	-49.77	302.75	-0.20	-49.97
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946716	0	35	0.0	-58.37	301.65	0.21	-58.16
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946717	0	35	0.0	-43.80	298.39	0.17	-43.63
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946718	0	33	0.0	-67.70	288.88	-1.14	-68.84
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCC[NH2+]1	REAL250004946719	0	39	0.0	-50.98	316.35	1.22	-49.76
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946720	0	35	0.0	-64.36	296.20	-1.03	-65.39
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)N=C1	REAL250004946721	0	31	-1.0	-59.45	291.56	-1.31	-60.76
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCC[NH2+]CC1	REAL250004946722	0	39	0.0	-71.97	314.91	0.90	-71.07
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946723	0	39	0.0	-43.08	324.90	1.24	-41.84
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CCCC[NH2+]C1	REAL250004946724	0	39	0.0	-56.98	314.61	0.98	-56.00
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946725	0	38	0.0	-68.28	327.25	1.11	-67.17
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946726	0	40	-1.0	-50.46	338.00	0.17	-50.29
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946726	1	41	0.0	-47.43	341.09	0.50	-46.93
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946727	0	39	0.0	-63.23	325.92	0.12	-63.11
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946728	0	41	0.0	-42.92	328.17	0.27	-42.65
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1CSCN1	REAL250004946729	0	30	-1.0	-48.61	284.11	-1.67	-50.28
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1CSC[NH2+]1	REAL250004946729	1	31	0.0	-45.19	285.20	-0.31	-45.50
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946730	0	36	0.0	-46.18	300.52	0.49	-45.69
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946731	0	32	-1.0	-52.07	292.70	-5.74	-57.81
CC1CCC(N)(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946732	0	38	-1.0	-50.16	321.11	-0.06	-50.22
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946732	1	39	0.0	-54.47	324.22	0.19	-54.28
NC(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CCOC1	REAL250004946733	0	36	-1.0	-46.22	311.21	-2.33	-48.55
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CCOC1	REAL250004946733	1	37	0.0	-54.28	308.52	-1.96	-56.24
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946734	0	41	0.0	-44.18	332.78	0.42	-43.76
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946735	0	34	0.0	-42.41	291.82	-2.91	-45.32
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1C2NCCOC21	REAL250004946736	0	34	-1.0	-50.21	291.86	-2.36	-52.57
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1C2[NH2+]CCOC21	REAL250004946736	1	35	0.0	-49.57	294.70	-1.06	-50.63
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946737	0	36	0.0	-43.29	312.56	-2.40	-45.69
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1C2CCC[NH2+]C21	REAL250004946738	0	37	0.0	-61.03	312.35	1.19	-59.84
NC(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004946739	0	32	-1.0	-47.55	286.50	-0.93	-48.48
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004946739	1	33	0.0	-49.89	288.08	-0.83	-50.72
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946740	0	38	-1.0	-52.29	316.50	-0.21	-52.50
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946740	1	39	0.0	-55.20	318.57	0.10	-55.10
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946741	0	39	0.0	-61.24	319.99	0.62	-60.62
COC1CC(N)(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946742	0	36	-1.0	-47.16	316.26	-2.35	-49.51
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946743	0	37	0.0	-77.13	316.30	-1.20	-78.33
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946744	0	35	0.0	-69.62	301.19	-1.04	-70.66
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946745	0	39	0.0	-61.86	327.94	1.44	-60.42
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946746	0	32	0.0	-44.21	279.58	-0.50	-44.71
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004946747	0	33	0.0	-51.95	290.33	0.42	-51.53
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946748	0	37	-1.0	-47.17	322.39	-0.32	-47.49
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946748	1	38	0.0	-47.28	323.52	-0.02	-47.30
NC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=CC=N1	REAL250004946749	0	31	-1.0	-52.38	291.04	-0.32	-52.70
N[C@]1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC[C@H](O)C1	REAL250004946750	0	36	-1.0	-53.27	310.94	-4.04	-57.31
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC[C@H](O)C1	REAL250004946750	1	37	0.0	-53.71	313.62	-3.88	-57.59
CC1(C(N)C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004946751	0	35	-1.0	-50.45	300.68	-0.23	-50.68
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C12COC(C[NH2+]1)C2	REAL250004946752	0	35	0.0	-49.15	302.01	-1.72	-50.87
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C12COC(CN1)C2	REAL250004946752	1	34	-1.0	-50.44	298.47	-2.92	-53.36
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946753	0	36	0.0	-70.82	305.98	-0.54	-71.36
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CC[NH2+]C1	REAL250004946754	0	31	0.0	-68.33	279.72	-0.41	-68.74
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CCC[NH2+]C1	REAL250004946755	0	34	0.0	-67.56	294.90	0.49	-67.07
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946756	0	32	-1.0	-46.92	292.71	-1.35	-48.27
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946756	1	33	0.0	-44.68	294.84	-1.05	-45.73
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946757	0	32	-1.0	-52.94	284.69	-4.88	-57.82
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946758	0	32	-1.0	-52.94	284.69	-4.88	-57.82
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@H]1CCC[NH2+]C1	REAL250004946759	0	36	0.0	-59.69	303.61	0.38	-59.31
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946760	0	37	0.0	-71.15	321.06	0.07	-71.08
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=CO1	REAL250004946761	0	33	0.0	-54.54	300.84	-1.27	-55.81
NCC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C=CO1	REAL250004946761	1	32	-1.0	-55.39	297.37	-1.68	-57.07
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946762	0	39	0.0	-63.88	324.32	1.01	-62.87
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946763	0	36	-1.0	-49.26	316.85	-2.15	-51.41
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946764	0	39	0.0	-44.74	313.73	1.17	-43.57
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946765	0	39	0.0	-63.44	324.31	1.01	-62.43
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946766	0	33	0.0	-76.40	307.04	-0.98	-77.38
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004946767	0	36	0.0	-43.33	305.42	0.22	-43.11
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250004946768	0	36	0.0	-43.14	309.60	0.01	-43.13
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C[NH2+]1	REAL250004946769	0	39	0.0	-44.91	318.40	1.24	-43.67
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)OC=C1	REAL250004946770	0	33	0.0	-51.89	299.23	-1.33	-53.22
CC1CCC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)[NH2+]C1	REAL250004946771	0	39	0.0	-42.30	324.89	1.21	-41.09
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946772	0	37	-1.0	-51.85	307.61	-0.79	-52.64
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946772	1	38	0.0	-51.29	310.19	-0.39	-51.68
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)[NH2+]C1	REAL250004946773	0	39	0.0	-47.44	317.37	0.99	-46.45
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946774	0	36	0.0	-69.42	317.26	-2.16	-71.58
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1[NH2+]CCC12CC2	REAL250004946775	0	37	0.0	-45.64	313.48	1.28	-44.36
NC1=CN(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)N=C1	REAL250004946776	0	32	-1.0	-56.21	298.93	-1.41	-57.62
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946777	0	37	0.0	-70.43	320.89	0.04	-70.39
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946778	0	36	0.0	-69.16	312.94	-0.35	-69.51
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946779	0	39	0.0	-74.32	331.80	0.42	-73.90
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946780	0	36	0.0	-72.06	309.65	-0.43	-72.49
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004946781	0	36	0.0	-57.14	306.68	-0.56	-57.70
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)[NH2+]1	REAL250004946782	0	39	0.0	-40.14	324.59	1.40	-38.74
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946783	0	38	0.0	-65.70	320.43	-0.01	-65.71
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC1	REAL250004946784	0	36	0.0	-66.04	310.91	-0.11	-66.15
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946785	0	35	0.0	-55.36	305.94	0.37	-54.99
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946786	0	39	0.0	-69.92	324.21	0.09	-69.83
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946787	0	35	-1.0	-53.08	307.92	-2.72	-55.80
CC(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC[NH2+]C1	REAL250004946788	0	39	0.0	-67.45	322.13	0.88	-66.57
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946789	0	39	0.0	-44.33	325.85	0.89	-43.44
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946790	0	39	0.0	-43.17	326.00	0.97	-42.20
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCCO1	REAL250004946791	0	37	0.0	-52.88	313.74	-1.78	-54.66
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC=CC1	REAL250004946792	0	33	-1.0	-49.41	293.04	-0.81	-50.22
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC=CC1	REAL250004946792	1	34	0.0	-53.25	296.38	-0.54	-53.79
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946793	0	32	0.0	-69.00	290.48	-1.51	-70.51
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946794	0	41	0.0	-70.78	332.34	0.57	-70.21
NC(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CCCC1	REAL250004946795	0	38	-1.0	-48.10	318.85	0.06	-48.04
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CCCC1	REAL250004946795	1	39	0.0	-50.55	318.21	0.57	-49.98
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=N1	REAL250004946796	0	32	-1.0	-59.23	296.97	-1.60	-60.83
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC[C@@H]([NH3+])C1	REAL250004946797	0	39	0.0	-66.11	324.14	-0.03	-66.14
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946798	0	39	0.0	-44.33	325.87	0.90	-43.43
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CO1	REAL250004946799	0	37	0.0	-70.54	317.87	-2.15	-72.69
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946800	0	36	0.0	-54.98	318.73	0.93	-54.05
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946801	0	39	0.0	-68.01	321.25	1.12	-66.89
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946802	0	40	-1.0	-52.21	327.94	0.14	-52.07
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946802	1	41	0.0	-44.99	329.68	0.42	-44.57
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946803	0	39	0.0	-70.07	324.21	0.09	-69.98
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946804	0	29	-1.0	-53.52	271.51	-1.35	-54.87
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=NO1	REAL250004946805	0	31	-1.0	-55.09	295.48	-2.33	-57.42
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=NO1	REAL250004946805	1	32	0.0	-84.80	298.94	-1.93	-86.73
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946806	0	36	0.0	-61.46	305.05	-0.59	-62.05
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CN=C3)C[C@@H]12	REAL250004946807	0	34	0.0	-70.24	301.15	-0.42	-70.66
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946808	0	29	-1.0	-53.41	271.51	-1.35	-54.76
NOCCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946809	0	32	-1.0	-51.67	293.74	-1.52	-53.19
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946810	0	41	0.0	-45.90	336.59	0.39	-45.51
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)O1	REAL250004946811	0	37	0.0	-50.15	309.94	-0.36	-50.51
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)O1	REAL250004946811	1	36	-1.0	-52.68	307.91	-1.59	-54.27
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=NN1	REAL250004946812	0	33	0.0	-87.25	303.10	-3.03	-90.28
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=C1	REAL250004946812	1	33	0.0	-71.13	303.20	-3.04	-74.17
NCC1=NNC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)=C1	REAL250004946812	1	32	-1.0	-49.10	299.74	-3.44	-52.54
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946813	0	39	0.0	-40.10	321.54	1.42	-38.68
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946814	0	32	-1.0	-48.48	291.85	-3.57	-52.05
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946815	0	38	0.0	-42.97	311.85	-0.10	-43.07
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946816	0	38	0.0	-42.53	312.26	-0.12	-42.65
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946817	0	39	0.0	-40.12	321.54	1.42	-38.70
CC12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CN=C3)(C1)[NH2+]C2	REAL250004946818	0	37	0.0	-50.57	316.96	0.63	-49.94
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946819	0	41	0.0	-45.92	336.64	0.40	-45.52
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946820	0	39	0.0	-68.00	321.25	1.12	-66.88
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946821	0	32	-1.0	-53.79	287.66	-0.62	-54.41
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C[NH2+]C2	REAL250004946822	0	37	0.0	-68.54	314.41	0.94	-67.60
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946823	0	37	0.0	-46.99	304.52	-2.23	-49.22
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946824	0	35	0.0	-44.44	298.11	-0.73	-45.17
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946825	0	35	0.0	-44.44	298.11	-0.73	-45.17
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946826	0	36	0.0	-56.51	305.02	-0.57	-57.08
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC3=CC=CN=C3)(C1)OC2	REAL250004946827	0	35	0.0	-75.94	307.08	-2.74	-78.68
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946828	0	28	-1.0	-44.15	265.25	-2.56	-46.71
CCOCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946829	0	35	-1.0	-48.41	313.70	-2.61	-51.02
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946830	0	34	-1.0	-47.20	300.89	-1.10	-48.30
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946830	1	35	0.0	-47.30	302.03	-0.80	-48.10
CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC[NH2+]C1	REAL250004946831	0	39	0.0	-56.47	319.62	0.76	-55.71
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946832	0	35	0.0	-62.62	306.35	-0.98	-63.60
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946833	0	36	0.0	-51.81	305.83	-0.11	-51.92
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946834	0	30	0.0	-65.06	272.86	-1.59	-66.65
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946835	0	37	0.0	-59.17	311.50	-0.26	-59.43
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004946836	0	37	0.0	-73.26	310.79	0.82	-72.44
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CO1	REAL250004946837	0	37	0.0	-69.54	316.78	-2.20	-71.74
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1=CC[NH2+]CCC1	REAL250004946838	0	37	0.0	-71.26	309.74	1.13	-70.13
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC([NH3+])C1	REAL250004946839	0	36	0.0	-67.54	308.08	-0.62	-68.16
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C1	REAL250004946840	0	37	0.0	-71.72	319.95	0.28	-71.44
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946841	0	39	0.0	-56.09	320.82	0.77	-55.32
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250004946842	0	39	0.0	-69.08	325.63	-0.01	-69.09
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CC=CC1	REAL250004946843	0	37	0.0	-56.83	310.86	0.76	-56.07
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1CC[NH2+]C12CC2	REAL250004946844	0	37	0.0	-57.42	315.45	0.84	-56.58
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CN=C3)C[C@H]12	REAL250004946845	0	34	0.0	-78.27	299.87	-0.39	-78.66
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)C1C=CC[NH2+]C1	REAL250004946846	0	34	0.0	-60.15	295.12	0.27	-59.88
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946847	0	36	-1.0	-48.40	308.84	-2.04	-50.44
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250004946847	1	37	0.0	-42.13	312.02	-0.72	-42.85
O=C([N-]S(=O)(=O)CC1=CC=CN=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004946848	0	37	0.0	-43.63	307.30	0.93	-42.70
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)C[NH2+]1	REAL250004946849	0	36	0.0	-56.47	305.76	0.36	-56.11
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004946850	0	27	-1.0	-41.95	276.81	-1.35	-43.30
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004946850	1	28	0.0	-43.10	279.73	-0.97	-44.07
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C1Cl	REAL250004946851	0	25	-1.0	-43.41	269.34	-0.59	-44.00
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004946852	0	28	0.0	-40.34	280.74	0.33	-40.01
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1Cl	REAL250004946853	0	28	-1.0	-41.78	286.05	-0.43	-42.21
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004946854	0	27	-1.0	-41.66	276.51	-1.29	-42.95
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004946854	1	28	0.0	-43.12	280.12	-1.03	-44.15
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004946855	0	27	-1.0	-41.52	276.51	-1.30	-42.82
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C(Cl)=C1	REAL250004946855	1	28	0.0	-43.48	280.11	-1.03	-44.51
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1Cl	REAL250004946856	0	29	0.0	-58.47	290.91	-0.25	-58.72
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946857	0	31	-1.0	-40.29	280.62	-1.35	-41.64
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946857	1	32	0.0	-42.81	281.98	-1.06	-43.87
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946858	0	31	-1.0	-40.28	280.62	-1.33	-41.61
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946858	1	32	0.0	-42.75	281.70	-1.07	-43.82
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946859	0	32	0.0	-40.14	282.14	-0.72	-40.86
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946860	0	30	0.0	-37.77	267.40	-0.07	-37.84
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946861	0	32	0.0	-40.16	282.14	-0.72	-40.88
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946862	0	33	0.0	-36.14	284.08	0.66	-35.48
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)[C@H]2C[C@H]21	REAL250004946863	0	31	0.0	-69.33	278.45	-0.62	-69.95
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCC1	REAL250004946864	0	33	0.0	-47.59	281.06	0.51	-47.08
O=C([N-]S(=O)(=O)CC(F)(F)F)C12CCC1CC[NH2+]2	REAL250004946865	0	31	0.0	-47.07	272.24	0.17	-46.90
CN1C=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(N)=N1	REAL250004946866	0	26	-1.0	-47.68	259.59	-1.34	-49.02
O=C([N-]S(=O)(=O)CC(F)(F)F)C12CC(C1)C[NH2+]2	REAL250004946867	0	28	0.0	-47.60	257.72	-0.61	-48.21
O=C([N-]S(=O)(=O)CC(F)(F)F)C12CCC(C[NH2+]1)C2	REAL250004946868	0	31	0.0	-45.77	272.72	-0.03	-45.80
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946869	0	29	-1.0	-43.02	274.28	-1.32	-44.34
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946869	1	30	0.0	-44.39	277.36	-1.00	-45.39
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946870	0	35	0.0	-40.33	303.64	0.06	-40.27
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946871	0	35	0.0	-40.32	303.64	0.06	-40.26
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946872	0	33	0.0	-57.00	290.46	0.67	-56.33
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946873	0	30	0.0	-53.79	263.36	-0.55	-54.34
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CCC[NH2+]CC1	REAL250004946874	0	31	0.0	-69.86	272.35	0.52	-69.34
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946875	0	29	0.0	-64.46	260.22	-1.70	-66.16
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946876	0	35	0.0	-48.86	290.40	-0.94	-49.80
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946877	0	33	0.0	-57.15	284.33	-0.19	-57.34
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004946878	0	27	0.0	-46.29	254.67	-1.83	-48.12
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946879	0	29	0.0	-39.07	255.22	-1.66	-40.73
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004946880	0	28	0.0	-75.84	262.35	-1.27	-77.11
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946881	0	30	0.0	-43.65	269.20	-0.84	-44.49
CC(C)C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(C)[NH3+]	REAL250004946882	0	35	0.0	-51.61	290.56	-0.15	-51.76
N#CCCCC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946883	0	29	-1.0	-45.45	282.32	-1.37	-46.82
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946883	1	30	0.0	-50.33	285.40	-1.04	-51.37
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946884	0	33	0.0	-64.61	283.04	-0.71	-65.32
CCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC[NH2+]1	REAL250004946885	0	33	0.0	-44.90	281.72	0.98	-43.92
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004946886	0	30	0.0	-56.75	272.39	-0.13	-56.88
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CO1	REAL250004946887	0	27	0.0	-73.49	267.29	-1.93	-75.42
NCC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CO1	REAL250004946887	1	26	-1.0	-48.34	263.83	-2.33	-50.67
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946888	0	26	-1.0	-43.71	254.47	-1.85	-45.56
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946889	0	30	0.0	-65.81	273.34	-2.51	-68.32
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004946890	0	30	0.0	-56.22	273.32	-1.12	-57.34
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)(C1)C2	REAL250004946891	0	31	0.0	-79.82	283.45	-0.55	-80.37
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946892	0	32	0.0	-76.63	294.90	1.10	-75.53
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946893	0	33	0.0	-53.80	287.34	0.35	-53.45
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004946894	0	30	0.0	-67.24	272.58	-1.12	-68.36
O=C([N-]S(=O)(=O)CC(F)(F)F)C(F)C1CC[NH2+]C1	REAL250004946895	0	30	0.0	-59.97	271.25	-0.31	-60.28
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946896	0	31	0.0	-49.19	274.97	-3.11	-52.30
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946897	0	32	-1.0	-39.81	297.02	-2.68	-42.49
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946898	0	30	0.0	-38.63	263.21	-1.10	-39.73
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004946899	0	33	0.0	-64.37	286.73	-0.67	-65.04
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946900	0	33	0.0	-44.36	275.86	-0.69	-45.05
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004946901	0	33	0.0	-54.14	280.21	-0.89	-55.03
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946902	0	33	0.0	-66.23	287.60	-0.61	-66.84
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC[NH2+]1	REAL250004946903	0	33	0.0	-60.39	287.12	0.37	-60.02
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946904	0	27	0.0	-53.94	251.43	-1.73	-55.67
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC2C=CC1[NH2+]C2	REAL250004946905	0	32	0.0	-34.35	275.30	0.74	-33.61
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946906	0	31	0.0	-62.16	274.01	-1.72	-63.88
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004946907	0	28	0.0	-41.69	256.83	-0.11	-41.80
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946908	0	28	0.0	-46.77	254.34	-1.99	-48.76
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946909	0	26	-1.0	-41.79	268.55	-1.55	-43.34
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946910	0	33	0.0	-51.03	300.14	1.17	-49.86
NCC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)N=CO1	REAL250004946911	0	25	-1.0	-45.49	254.42	-5.88	-51.37
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)N=CO1	REAL250004946911	1	26	0.0	-53.32	257.89	-5.48	-58.80
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1(F)F	REAL250004946912	0	27	0.0	-55.81	262.90	-1.61	-57.42
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004946913	0	28	0.0	-42.94	251.78	-0.59	-43.53
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946914	0	33	0.0	-50.67	287.62	0.23	-50.44
O=C([N-]S(=O)(=O)CC(F)(F)F)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004946915	0	31	0.0	-68.60	274.43	0.49	-68.11
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004946916	0	31	0.0	-56.58	266.17	-0.21	-56.79
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@]12C[C@H]1CCC[NH2+]2	REAL250004946917	0	31	0.0	-46.42	272.99	0.47	-45.95
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCC[NH2+]1	REAL250004946918	0	27	0.0	-39.90	247.90	-0.88	-40.78
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC[NH2+]CC1	REAL250004946919	0	30	0.0	-62.56	266.13	-0.31	-62.87
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004946920	0	26	-1.0	-48.63	258.33	-0.18	-48.81
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C1	REAL250004946921	0	26	-1.0	-49.23	258.20	-0.17	-49.40
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C1	REAL250004946922	0	30	0.0	-82.33	284.05	-0.01	-82.34
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCC[NH2+]C1	REAL250004946923	0	30	0.0	-58.76	265.99	-0.35	-59.11
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946924	0	28	-1.0	-43.84	254.81	-2.04	-45.88
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946924	1	29	0.0	-43.22	259.17	-1.38	-44.60
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946925	0	31	-1.0	-40.26	280.62	-1.32	-41.58
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946925	1	32	0.0	-44.54	280.74	-0.80	-45.34
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946926	0	29	0.0	-67.45	268.04	-1.52	-68.97
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946927	0	26	-1.0	-43.26	257.70	-6.52	-49.78
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946928	0	26	-1.0	-44.84	253.61	0.11	-44.73
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946929	0	35	0.0	-40.58	298.79	0.99	-39.59
N[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1=CC=CC=C1	REAL250004946930	0	29	-1.0	-42.59	277.94	-0.41	-43.00
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946931	0	35	0.0	-71.32	311.03	0.04	-71.28
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946932	0	31	-1.0	-40.42	272.55	-1.20	-41.62
NC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCC1	REAL250004946933	0	29	-1.0	-45.69	262.93	-1.44	-47.13
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCC1	REAL250004946933	1	30	0.0	-51.21	266.94	-1.25	-52.46
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004946934	0	30	0.0	-72.61	284.05	-0.02	-72.63
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946935	0	32	0.0	-69.19	289.54	-0.74	-69.93
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C1N	REAL250004946936	0	29	-1.0	-49.06	276.09	0.58	-48.48
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CC=C1N	REAL250004946937	0	29	-1.0	-50.12	275.98	0.60	-49.52
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C1	REAL250004946938	0	29	-1.0	-44.98	280.71	0.41	-44.57
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004946939	0	29	-1.0	-45.06	280.71	0.40	-44.66
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946940	0	33	0.0	-59.83	283.79	0.38	-59.45
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004946941	0	28	0.0	-40.84	257.27	-0.26	-41.10
CC(N)(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004946942	0	29	-1.0	-42.35	266.71	-1.05	-43.40
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004946942	1	30	0.0	-47.81	269.03	-0.77	-48.58
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946943	0	31	-1.0	-44.25	277.38	-1.37	-45.62
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946943	1	32	0.0	-47.45	279.73	-0.99	-48.44
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC[NH2+]C1	REAL250004946944	0	27	0.0	-52.18	247.29	-1.10	-53.28
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946945	0	27	0.0	-62.33	262.45	-5.25	-67.58
NCC(=O)NCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946945	1	26	-1.0	-40.96	259.15	-5.65	-46.61
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946946	0	32	0.0	-59.60	279.53	-2.46	-62.06
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946947	0	30	0.0	-40.31	278.58	0.62	-39.69
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004946948	0	33	0.0	-56.50	280.23	-0.86	-57.36
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946949	0	30	0.0	-49.75	278.45	0.33	-49.42
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946950	0	29	-1.0	-40.92	278.50	0.83	-40.09
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946951	0	29	0.0	-38.15	264.08	-0.42	-38.57
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946952	0	32	0.0	-49.81	285.63	0.15	-49.66
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946953	0	27	0.0	-38.05	256.90	-0.23	-38.28
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1CCCC[NH2+]1	REAL250004946954	0	30	0.0	-38.43	266.10	-0.05	-38.48
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946955	0	29	-1.0	-44.19	284.70	-1.43	-45.62
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946955	1	30	0.0	-46.63	287.79	-1.09	-47.72
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946956	0	28	-1.0	-43.34	256.07	-1.71	-45.05
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946956	1	29	0.0	-43.21	259.17	-1.38	-44.59
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1CCC[NH2+]1	REAL250004946957	0	27	0.0	-40.57	248.57	-0.90	-41.47
N[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1=CC=CC=C1	REAL250004946958	0	29	-1.0	-42.62	277.96	-0.42	-43.04
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1CCCC[NH2+]1	REAL250004946959	0	30	0.0	-38.40	266.10	-0.05	-38.45
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946960	0	29	-1.0	-40.84	286.65	-1.40	-42.24
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946960	1	30	0.0	-46.63	287.79	-1.09	-47.72
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946961	0	28	-1.0	-43.88	254.82	-2.04	-45.92
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946961	1	29	0.0	-43.22	259.17	-1.38	-44.60
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946962	0	31	-1.0	-43.32	274.08	-1.06	-44.38
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946962	1	32	0.0	-43.45	277.18	-0.74	-44.19
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004946963	0	28	0.0	-66.95	260.03	-0.27	-67.22
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946964	0	30	0.0	-37.33	267.65	-0.01	-37.34
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C[NH2+]CCO1	REAL250004946965	0	28	0.0	-61.98	258.19	-1.62	-63.60
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CNCCO1	REAL250004946965	1	27	-1.0	-46.18	255.02	-2.98	-49.16
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004946966	0	27	0.0	-62.81	251.35	-1.90	-64.71
CCCC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946967	0	28	-1.0	-40.07	263.42	-1.86	-41.93
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946967	1	29	0.0	-43.31	264.55	-1.56	-44.87
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CSCN1	REAL250004946968	0	24	-1.0	-38.65	245.70	-2.48	-41.13
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CSC[NH2+]1	REAL250004946968	1	25	0.0	-39.74	248.99	-1.07	-40.81
COCCC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946969	0	29	-1.0	-40.92	275.59	-3.57	-44.49
CCCCC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946970	0	31	-1.0	-40.11	284.91	-1.07	-41.18
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946970	1	32	0.0	-43.43	286.05	-0.78	-44.21
NC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1=CC=CC=C1	REAL250004946971	0	29	-1.0	-42.62	277.95	-0.42	-43.04
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946972	0	33	0.0	-47.30	283.72	0.36	-46.94
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC[NH2+]CC1	REAL250004946973	0	33	0.0	-51.47	279.84	0.04	-51.43
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC[NH2+]C1	REAL250004946974	0	33	0.0	-41.55	279.83	0.29	-41.26
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC[NH2+]C1	REAL250004946975	0	30	0.0	-53.04	266.66	-0.60	-53.64
CCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC[NH2+]C1	REAL250004946976	0	33	0.0	-48.63	281.25	0.68	-47.95
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004946977	0	33	0.0	-73.24	286.73	-0.66	-73.90
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004946978	0	33	0.0	-56.42	280.20	-0.86	-57.28
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946979	0	32	0.0	-38.54	274.79	-0.88	-39.42
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=N1	REAL250004946980	0	25	-1.0	-46.31	253.19	-1.09	-47.40
NC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004946981	0	26	-1.0	-42.20	246.82	-2.06	-44.26
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004946981	1	27	0.0	-50.98	248.26	-1.80	-52.78
O=C([N-]S(=O)(=O)CC(F)(F)F)C1COCCN1	REAL250004946982	0	27	-1.0	-42.22	254.99	-3.78	-46.00
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC[NH2+]1	REAL250004946983	0	30	0.0	-45.78	266.13	-0.14	-45.92
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946984	0	31	0.0	-38.42	275.16	-1.74	-40.16
O=C(CC1COCCN1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946984	1	30	-1.0	-45.35	274.59	-2.84	-48.19
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1COCCN1	REAL250004946985	0	27	-1.0	-41.76	254.28	-3.83	-45.59
NC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)S1	REAL250004946986	0	22	-1.0	-46.87	244.63	-2.03	-48.90
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946987	0	27	0.0	-58.92	258.84	-2.76	-61.68
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946988	0	32	0.0	-59.28	280.64	-1.35	-60.63
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946989	0	29	0.0	-61.92	264.51	-1.58	-63.50
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCCC[NH2+]1	REAL250004946990	0	33	0.0	-37.25	277.82	0.45	-36.80
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946991	0	29	0.0	-38.56	257.46	-1.71	-40.27
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C(O)=C1	REAL250004946992	0	27	-1.0	-50.83	266.96	-1.79	-52.62
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004946993	0	27	0.0	-76.06	266.98	-1.92	-77.98
NCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004946993	1	26	-1.0	-47.73	263.52	-2.32	-50.05
O=C([N-]S(=O)(=O)CC(F)(F)F)C12CCC(CC1)[NH2+]2	REAL250004946994	0	31	0.0	-43.06	271.17	-0.02	-43.08
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(F)CC[NH2+]C1	REAL250004946995	0	27	0.0	-52.52	253.40	-1.08	-53.60
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946996	0	32	0.0	-58.78	279.09	-2.77	-61.55
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004946997	0	30	0.0	-38.98	267.95	-0.54	-39.52
COCC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004946998	0	26	-1.0	-39.46	254.89	-4.40	-43.86
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C[NH2+]CC12CC2	REAL250004946999	0	31	0.0	-56.50	278.08	0.05	-56.45
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947000	0	25	-1.0	-41.96	252.25	-2.40	-44.36
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947001	0	32	0.0	-65.31	271.48	-1.18	-66.49
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC12CC[NH2+]C2	REAL250004947002	0	31	0.0	-56.33	280.09	0.25	-56.08
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[NH2+]C1	REAL250004947003	0	27	0.0	-52.48	249.80	-1.39	-53.87
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947004	0	27	0.0	-61.10	257.47	-3.01	-64.11
C#CCNCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947005	0	24	-1.0	-43.81	249.68	-1.81	-45.62
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947005	1	25	0.0	-42.26	252.66	-0.44	-42.70
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=N1	REAL250004947006	0	28	0.0	-65.99	274.39	-2.81	-68.80
NCC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=N1	REAL250004947006	1	27	-1.0	-41.02	270.92	-3.21	-44.23
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947007	0	26	-1.0	-43.50	258.50	-1.22	-44.72
CN1N=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=C1N	REAL250004947008	0	26	-1.0	-52.18	261.70	-1.74	-53.92
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947009	0	29	-1.0	-47.36	274.33	0.44	-46.92
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947010	0	34	0.0	-52.40	299.87	-1.33	-53.73
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947011	0	34	-1.0	-40.33	298.85	-0.70	-41.03
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947011	1	35	0.0	-42.77	299.93	-0.40	-43.17
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947012	0	32	0.0	-39.64	286.20	0.50	-39.14
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004947013	0	30	0.0	-47.31	264.67	-0.06	-47.37
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947014	0	29	0.0	-38.54	263.79	-0.42	-38.96
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947015	0	32	0.0	-38.40	285.29	0.34	-38.06
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947016	0	30	0.0	-36.68	273.78	0.30	-36.38
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947017	0	31	0.0	-65.91	278.07	-1.05	-66.96
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947018	0	33	0.0	-54.07	282.47	0.26	-53.81
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947019	0	30	0.0	-61.03	267.55	-0.31	-61.34
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1C[NH2+]CCO1	REAL250004947020	0	28	0.0	-62.01	258.19	-1.62	-63.63
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1CNCCO1	REAL250004947020	1	27	-1.0	-46.41	255.01	-2.98	-49.39
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004947021	0	25	-1.0	-50.05	254.23	-1.20	-51.25
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004947022	0	30	0.0	-41.42	265.79	-1.23	-42.65
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[NH2+]CCO1	REAL250004947023	0	31	0.0	-43.13	272.20	-1.86	-44.99
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CNCCO1	REAL250004947023	1	30	-1.0	-41.01	269.12	-3.22	-44.23
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947024	0	29	-1.0	-43.02	273.03	-1.15	-44.17
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947024	1	30	0.0	-43.19	274.49	-0.77	-43.96
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947025	0	33	0.0	-61.84	289.98	0.46	-61.38
NC1=CN=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=N1	REAL250004947026	0	24	-1.0	-48.85	248.94	-3.07	-51.92
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947027	0	32	-1.0	-39.86	297.73	-0.51	-40.37
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947027	1	33	0.0	-43.96	298.86	-0.21	-44.17
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1C[NH2+]CCO1	REAL250004947028	0	28	0.0	-62.05	258.19	-1.62	-63.67
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1CNCCO1	REAL250004947028	1	27	-1.0	-46.42	255.00	-2.99	-49.41
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947029	0	35	0.0	-38.45	290.70	-0.48	-38.93
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCC1	REAL250004947030	0	33	0.0	-54.26	279.76	0.14	-54.12
NC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CCC1	REAL250004947031	0	29	-1.0	-40.75	268.21	-1.34	-42.09
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CCC1	REAL250004947031	1	30	0.0	-44.06	270.95	-0.98	-45.04
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947032	0	29	0.0	-53.55	264.18	-0.55	-54.10
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947033	0	29	-1.0	-43.60	277.32	0.50	-43.10
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947034	0	29	0.0	-39.29	259.73	-0.50	-39.79
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947035	0	27	0.0	-61.50	250.78	-1.93	-63.43
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCC[NH2+]1	REAL250004947036	0	33	0.0	-47.47	278.89	0.45	-47.02
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947037	0	29	0.0	-59.61	258.72	-1.79	-61.40
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)N=C1	REAL250004947038	0	25	-1.0	-51.51	254.09	-2.06	-53.57
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947039	0	30	0.0	-40.92	275.55	0.02	-40.90
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCC[NH2+]CC1	REAL250004947040	0	33	0.0	-65.52	276.93	0.42	-65.10
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947041	0	33	0.0	-39.23	287.43	0.48	-38.75
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CCCC[NH2+]C1	REAL250004947042	0	33	0.0	-52.11	277.14	0.22	-51.89
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CC=N1	REAL250004947043	0	29	0.0	-64.59	279.38	-1.85	-66.44
NCC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CC=N1	REAL250004947043	1	28	-1.0	-43.87	275.92	-2.26	-46.13
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947044	0	32	0.0	-62.55	289.78	0.35	-62.20
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)N=C1	REAL250004947045	0	28	-1.0	-50.75	274.20	-1.22	-51.97
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004947046	0	29	-1.0	-48.72	278.23	0.74	-47.98
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947047	0	34	-1.0	-40.24	302.49	-0.57	-40.81
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947047	1	35	0.0	-43.66	303.62	-0.26	-43.92
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947048	0	33	0.0	-59.89	287.49	-0.60	-60.49
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947049	0	35	0.0	-38.44	290.70	-0.49	-38.93
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1CSCN1	REAL250004947050	0	24	-1.0	-41.68	246.64	-2.42	-44.10
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1CSC[NH2+]1	REAL250004947050	1	25	0.0	-39.71	248.99	-1.07	-40.78
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947051	0	30	0.0	-42.00	263.05	-0.26	-42.26
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947052	0	26	-1.0	-43.30	257.70	-6.52	-49.82
CC1CCC(N)(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947053	0	32	-1.0	-43.09	283.65	-0.82	-43.91
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947053	1	33	0.0	-51.18	286.77	-0.57	-51.75
NC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CCOC1	REAL250004947054	0	30	-1.0	-42.38	275.06	-3.23	-45.61
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CCOC1	REAL250004947054	1	31	0.0	-44.41	277.78	-2.92	-47.33
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947055	0	35	0.0	-39.82	295.31	-0.34	-40.16
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947056	0	28	-1.0	-41.95	273.01	-2.61	-44.56
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947057	0	28	0.0	-39.08	254.30	-3.72	-42.80
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C2NCCOC21	REAL250004947058	0	28	-1.0	-43.11	262.62	-3.29	-46.40
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C2[NH2+]CCOC21	REAL250004947058	1	29	0.0	-41.44	254.25	-1.70	-43.14
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947059	0	30	0.0	-39.00	275.09	-3.16	-42.16
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C2CCC[NH2+]C21	REAL250004947060	0	31	0.0	-56.39	274.88	0.43	-55.96
NC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004947061	0	26	-1.0	-43.85	247.43	-1.71	-45.56
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004947061	1	27	0.0	-43.30	253.75	-1.43	-44.73
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947062	0	32	-1.0	-45.01	279.01	-0.96	-45.97
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947062	1	33	0.0	-52.04	281.12	-0.65	-52.69
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947063	0	33	0.0	-57.07	282.60	-0.14	-57.21
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004947064	0	29	0.0	-71.79	279.07	-1.83	-73.62
COC1CC(N)(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947065	0	30	-1.0	-40.37	278.79	-3.10	-43.47
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947066	0	31	0.0	-60.55	271.55	-2.26	-62.81
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947067	0	29	0.0	-64.02	263.71	-1.80	-65.82
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947068	0	33	0.0	-56.64	290.54	0.60	-56.04
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004947069	0	27	0.0	-47.82	255.02	-0.77	-48.59
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947070	0	31	-1.0	-40.07	284.92	-1.07	-41.14
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947070	1	32	0.0	-43.42	286.05	-0.78	-44.20
NC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=CC=N1	REAL250004947071	0	25	-1.0	-45.14	253.56	-1.08	-46.22
N[C@]1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC[C@H](O)C1	REAL250004947072	0	30	-1.0	-45.79	274.50	-4.85	-50.64
CC1(C(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004947073	0	29	-1.0	-41.00	270.32	-1.60	-42.60
O=C([N-]S(=O)(=O)CC(F)(F)F)C12COC(C[NH2+]1)C2	REAL250004947074	0	29	0.0	-45.25	264.53	-2.48	-47.73
O=C([N-]S(=O)(=O)CC(F)(F)F)C12COC(CN1)C2	REAL250004947074	1	28	-1.0	-43.36	261.01	-3.67	-47.03
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947075	0	30	0.0	-63.45	267.78	-1.32	-64.77
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC[NH2+]C1	REAL250004947076	0	25	0.0	-63.72	242.24	-1.17	-64.89
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CCC[NH2+]C1	REAL250004947077	0	28	0.0	-63.05	257.45	-0.28	-63.33
C=CCC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947078	0	26	-1.0	-39.85	255.24	-2.11	-41.96
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947078	1	27	0.0	-40.67	257.37	-1.80	-42.47
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947079	0	26	-1.0	-44.23	251.02	-5.78	-50.01
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947080	0	26	-1.0	-44.23	251.02	-5.78	-50.01
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1CCC[NH2+]C1	REAL250004947081	0	30	0.0	-58.76	266.00	-0.34	-59.10
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947082	0	31	0.0	-65.77	283.59	-0.69	-66.46
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=CO1	REAL250004947083	0	27	0.0	-49.43	263.38	-2.03	-51.46
NCC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C=CO1	REAL250004947083	1	26	-1.0	-44.30	259.93	-2.43	-46.73
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947084	0	33	0.0	-59.17	286.85	0.27	-58.90
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947085	0	27	-1.0	-41.48	264.81	-0.09	-41.57
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947086	0	30	-1.0	-42.35	278.55	-3.12	-45.47
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947087	0	33	0.0	-40.53	276.28	0.40	-40.13
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947088	0	33	0.0	-59.18	286.85	0.27	-58.91
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947089	0	27	0.0	-70.81	269.57	-1.74	-72.55
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004947090	0	30	0.0	-39.24	272.14	-0.74	-39.98
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250004947091	0	30	0.0	-39.23	272.13	-0.74	-39.97
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947092	0	30	0.0	-38.93	274.17	0.07	-38.86
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[NH2+]1	REAL250004947093	0	33	0.0	-40.25	280.93	0.48	-39.77
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)OC=C1	REAL250004947094	0	27	0.0	-46.81	261.76	-2.09	-48.90
CC1CCC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)[NH2+]C1	REAL250004947095	0	33	0.0	-38.16	287.42	0.45	-37.71
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947096	0	31	-1.0	-44.72	270.36	-1.49	-46.21
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947096	1	32	0.0	-47.53	272.73	-1.15	-48.68
O=C([N-]S(=O)(=O)CC(F)(F)F)C1(CF)CC[NH2+]C1	REAL250004947097	0	30	0.0	-50.97	271.91	-0.25	-51.22
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)[NH2+]C1	REAL250004947098	0	33	0.0	-43.40	279.90	0.23	-43.17
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947099	0	30	0.0	-63.64	279.79	-2.92	-66.56
O=C([N-]S(=O)(=O)CC(F)(F)F)C1[NH2+]CCC12CC2	REAL250004947100	0	31	0.0	-41.41	276.01	0.52	-40.89
NC1=CN(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)N=C1	REAL250004947101	0	26	-1.0	-48.99	261.46	-2.17	-51.16
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947102	0	31	0.0	-64.77	283.42	-0.72	-65.49
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947103	0	30	0.0	-64.23	275.47	-1.11	-65.34
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947104	0	33	0.0	-68.40	294.38	-0.34	-68.74
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947105	0	30	0.0	-65.89	272.16	-1.19	-67.08
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004947106	0	30	0.0	-51.92	267.36	-1.37	-53.29
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947107	0	28	-1.0	-38.97	273.00	-2.51	-41.48
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)[NH2+]1	REAL250004947108	0	33	0.0	-36.10	287.11	0.65	-35.45
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947109	0	32	0.0	-60.95	282.96	-0.77	-61.72
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC(F)(F)F)CC1	REAL250004947110	0	30	0.0	-61.25	273.44	-0.87	-62.12
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947111	0	29	0.0	-50.56	268.46	-0.38	-50.94
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947112	0	33	0.0	-64.37	286.73	-0.67	-65.04
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947113	0	29	-1.0	-42.72	272.39	-3.43	-46.15
CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC[NH2+]C1	REAL250004947114	0	33	0.0	-62.00	286.57	0.14	-61.86
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947115	0	33	0.0	-39.28	288.52	0.19	-39.09
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947116	0	33	0.0	-39.13	288.53	0.21	-38.92
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCO1	REAL250004947117	0	31	0.0	-48.35	276.27	-2.54	-50.89
NC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC=CC1	REAL250004947118	0	27	-1.0	-42.50	255.57	-1.57	-44.07
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC=CC1	REAL250004947118	1	28	0.0	-49.71	259.00	-1.32	-51.03
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947119	0	26	0.0	-63.29	253.01	-2.27	-65.56
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947120	0	35	0.0	-53.22	296.22	0.03	-53.19
NC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CCCC1	REAL250004947121	0	32	-1.0	-44.29	279.37	-0.67	-44.96
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CCCC1	REAL250004947121	1	33	0.0	-44.61	286.02	-0.25	-44.86
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=N1	REAL250004947122	0	26	-1.0	-51.37	259.50	-2.35	-53.72
C[C@@]1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC[C@@H]([NH3+])C1	REAL250004947123	0	33	0.0	-62.97	287.05	-0.81	-63.78
CCOCCC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947124	0	32	-1.0	-41.07	297.45	-2.60	-43.67
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947125	0	33	0.0	-40.09	288.40	0.14	-39.95
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)CO1	REAL250004947126	0	31	0.0	-65.06	280.40	-2.91	-67.97
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947127	0	30	0.0	-50.40	281.26	0.17	-50.23
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947128	0	33	0.0	-62.55	283.78	0.36	-62.19
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947129	0	34	-1.0	-40.10	294.82	-0.38	-40.48
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947129	1	35	0.0	-41.10	292.41	-0.30	-41.40
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947130	0	33	0.0	-64.38	286.73	-0.67	-65.05
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947131	0	32	-1.0	-42.29	294.12	-0.07	-42.36
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004947132	0	29	0.0	-78.04	279.98	-1.92	-79.96
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947133	0	23	-1.0	-44.88	234.72	-2.12	-47.00
NCC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=NO1	REAL250004947134	0	25	-1.0	-47.11	258.01	-3.09	-50.20
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=NO1	REAL250004947134	1	26	0.0	-78.30	261.48	-2.69	-80.99
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947135	0	30	0.0	-57.80	268.92	-1.38	-59.18
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947136	0	29	-1.0	-41.51	276.96	-1.64	-43.15
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[C@@H]12	REAL250004947137	0	28	0.0	-64.71	263.65	-1.18	-65.89
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947138	0	23	-1.0	-44.88	234.73	-2.12	-47.00
N#CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCCNC1	REAL250004947139	0	30	-1.0	-39.29	278.91	-1.72	-41.01
N#CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC[NH2+]C1	REAL250004947139	1	31	0.0	-52.33	281.92	-0.40	-52.73
NOCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947140	0	26	-1.0	-44.50	256.27	-2.28	-46.78
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947141	0	35	0.0	-40.20	299.30	-0.21	-40.41
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004947142	0	31	0.0	-46.78	272.47	-1.12	-47.90
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)O1	REAL250004947142	1	30	-1.0	-41.64	269.38	-2.44	-44.08
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=NN1	REAL250004947143	0	27	0.0	-80.77	265.63	-3.79	-84.56
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004947143	1	27	0.0	-65.44	265.73	-3.79	-69.23
NCC1=NNC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)=C1	REAL250004947143	1	26	-1.0	-42.54	262.26	-4.20	-46.74
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947144	0	33	0.0	-36.12	284.08	0.66	-35.46
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947145	0	26	-1.0	-39.47	254.89	-4.40	-43.87
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947146	0	32	0.0	-39.89	277.30	-0.97	-40.86
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947147	0	32	0.0	-38.52	274.79	-0.88	-39.40
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947148	0	33	0.0	-36.09	284.07	0.66	-35.43
CC12CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)(C1)[NH2+]C2	REAL250004947149	0	31	0.0	-46.47	279.49	-0.12	-46.59
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947150	0	35	0.0	-40.19	299.30	-0.21	-40.40
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947151	0	33	0.0	-62.61	283.78	0.37	-62.24
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947152	0	26	-1.0	-46.92	250.19	-1.38	-48.30
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[NH2+]C2	REAL250004947153	0	31	0.0	-60.19	278.33	0.10	-60.09
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947154	0	31	0.0	-42.77	267.07	-2.99	-45.76
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947155	0	29	0.0	-39.86	260.64	-1.48	-41.34
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947156	0	29	0.0	-39.84	260.64	-1.48	-41.32
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947157	0	30	0.0	-51.65	267.57	-1.32	-52.97
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)(C1)OC2	REAL250004947158	0	29	0.0	-70.22	269.61	-3.50	-73.72
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947159	0	29	-1.0	-39.30	286.85	-1.28	-40.58
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947160	0	22	-1.0	-37.55	227.78	-3.32	-40.87
CCOCC(N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947161	0	29	-1.0	-39.50	276.75	-3.42	-42.92
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947162	0	28	-1.0	-43.22	261.46	-1.89	-45.11
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947162	1	29	0.0	-43.30	264.55	-1.56	-44.86
CC1(CC(=O)[N-]S(=O)(=O)CC(F)(F)F)CC[NH2+]C1	REAL250004947163	0	33	0.0	-51.36	282.16	-0.01	-51.37
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947164	0	29	0.0	-64.64	264.64	-1.70	-66.34
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947165	0	30	0.0	-47.33	268.36	-0.86	-48.19
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947166	0	31	0.0	-55.04	273.98	-1.02	-56.06
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004947167	0	31	0.0	-64.57	273.12	0.05	-64.52
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CO1	REAL250004947168	0	31	0.0	-65.37	279.47	-2.92	-68.29
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=CC[NH2+]CCC1	REAL250004947169	0	31	0.0	-65.63	272.26	0.38	-65.25
CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC([NH3+])C1	REAL250004947170	0	30	0.0	-64.19	269.97	-1.40	-65.59
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947171	0	31	0.0	-64.96	280.39	-0.49	-65.45
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=COC2=C1CNC2	REAL250004947172	0	27	-1.0	-49.19	266.52	-2.22	-51.41
O=C([N-]S(=O)(=O)CC(F)(F)F)C1=COC2=C1C[NH2+]C2	REAL250004947172	1	28	0.0	-66.48	269.99	-0.71	-67.19
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947173	0	33	0.0	-51.50	283.35	0.01	-51.49
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250004947174	0	33	0.0	-63.36	288.16	-0.76	-64.12
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC=CC1	REAL250004947175	0	31	0.0	-54.23	273.39	0.01	-54.22
O=C([N-]S(=O)(=O)CC(F)(F)F)C1CC[NH2+]C12CC2	REAL250004947176	0	31	0.0	-52.64	277.98	0.08	-52.56
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947177	0	30	0.0	-74.68	276.95	-1.15	-75.83
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1	REAL250004947178	0	30	0.0	-65.67	278.17	-1.11	-66.78
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[C@H]12	REAL250004947179	0	28	0.0	-72.66	262.40	-1.15	-73.81
O=C([N-]S(=O)(=O)CC(F)(F)F)C1C=CC[NH2+]C1	REAL250004947180	0	28	0.0	-55.28	257.62	-0.47	-55.75
NC1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CC(F)(F)C1	REAL250004947181	0	26	-1.0	-42.10	255.88	-1.92	-44.02
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947182	0	30	-1.0	-41.61	271.36	-2.80	-44.41
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250004947182	1	31	0.0	-38.22	274.57	-1.48	-39.70
O=C([N-]S(=O)(=O)CC(F)(F)F)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004947183	0	31	0.0	-39.24	269.83	0.17	-39.07
CC1CC(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C[NH2+]1	REAL250004947184	0	30	0.0	-55.62	268.60	-0.39	-56.01
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947185	0	45	0.0	-53.68	340.01	1.94	-51.74
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947186	0	38	-1.0	-50.98	304.56	0.15	-50.83
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947186	1	39	0.0	-46.33	307.62	0.73	-45.60
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947187	0	38	-1.0	-47.65	306.58	0.18	-47.47
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947187	1	39	0.0	-45.15	307.67	0.47	-44.68
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947188	0	39	0.0	-42.72	308.10	0.82	-41.90
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947189	0	37	0.0	-41.33	293.60	1.40	-39.93
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947190	0	39	0.0	-42.69	308.11	0.82	-41.87
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3CCCC3)CC12	REAL250004947191	0	41	0.0	-80.00	317.93	1.30	-78.70
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947192	0	40	0.0	-38.84	310.04	2.19	-36.65
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)[C@H]2C[C@H]21	REAL250004947193	0	38	0.0	-74.84	304.39	0.92	-73.92
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004947194	0	40	0.0	-49.74	307.57	2.10	-47.64
O=C([N-]S(=O)(=O)C1CCCC1)C12CCC1CC[NH2+]2	REAL250004947195	0	38	0.0	-49.88	297.37	1.84	-48.04
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(N)=N1	REAL250004947196	0	33	-1.0	-55.12	285.55	0.19	-54.93
O=C([N-]S(=O)(=O)C1CCCC1)C12CC(C1)C[NH2+]2	REAL250004947197	0	35	0.0	-50.68	284.23	0.92	-49.76
O=C([N-]S(=O)(=O)C1CCCC1)C12CCC(C[NH2+]1)C2	REAL250004947198	0	38	0.0	-49.25	298.61	1.51	-47.74
O=C([N-]S(=O)(=O)C1CCCC1)C12CC1C[NH2+]CCC2	REAL250004947199	0	41	0.0	-67.45	315.92	2.43	-65.02
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947200	0	36	-1.0	-49.98	300.84	0.21	-49.77
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947200	1	37	0.0	-45.92	303.93	0.54	-45.38
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947201	0	42	0.0	-42.79	329.60	1.60	-41.19
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)S1	REAL250004947202	0	34	0.0	-84.54	301.62	0.60	-83.94
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947203	0	42	0.0	-42.75	329.60	1.60	-41.15
N#CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC[NH2+]CC1	REAL250004947204	0	41	0.0	-64.53	327.40	2.04	-62.49
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947205	0	40	0.0	-60.96	314.82	2.15	-58.81
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947206	0	38	0.0	-41.04	309.70	1.95	-39.09
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947207	0	37	0.0	-57.14	294.66	1.07	-56.07
O=C([N-]S(=O)(=O)C1CCCC1)C1=CCC[NH2+]CC1	REAL250004947208	0	38	0.0	-75.63	298.28	2.05	-73.58
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947209	0	42	0.0	-67.92	316.55	0.65	-67.27
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947210	0	43	0.0	-44.21	315.74	1.15	-43.06
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947211	0	40	0.0	-52.59	309.46	1.38	-51.21
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947212	0	39	-1.0	-50.28	324.69	2.83	-47.45
COCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC[NH2+]C1	REAL250004947213	0	41	0.0	-53.52	324.98	0.48	-53.04
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947214	0	39	-1.0	-50.99	332.33	0.98	-50.01
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947214	1	40	0.0	-56.88	333.47	1.28	-55.60
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947215	0	35	0.0	-82.10	288.31	0.27	-81.83
CN1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)NCC1=O	REAL250004947216	0	37	-1.0	-46.93	306.95	-1.93	-48.86
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947217	0	37	0.0	-46.78	295.23	0.67	-46.11
CC(C)C(C(=O)[N-]S(=O)(=O)C1CCCC1)C(C)[NH3+]	REAL250004947218	0	42	0.0	-44.43	315.94	1.08	-43.35
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947219	0	45	0.0	-41.36	325.01	1.62	-39.74
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947220	0	36	-1.0	-48.10	310.83	0.19	-47.91
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947220	1	37	0.0	-51.52	311.97	0.50	-51.02
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947221	0	40	0.0	-74.31	308.13	0.86	-73.45
O=C([N-]S(=O)(=O)C1CCCC1)C1CC12CCC[NH2+]C2	REAL250004947222	0	41	0.0	-52.00	321.76	2.53	-49.47
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC[NH2+]1	REAL250004947223	0	40	0.0	-48.04	308.44	2.36	-45.68
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947224	0	37	0.0	-60.99	298.93	1.40	-59.59
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CO1	REAL250004947225	0	34	0.0	-78.78	293.85	-0.39	-79.17
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CO1	REAL250004947225	1	33	-1.0	-55.11	289.79	-0.81	-55.92
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947226	0	33	-1.0	-49.91	280.88	-0.33	-50.24
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947227	0	40	0.0	-76.86	339.30	1.39	-75.47
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947228	0	37	0.0	-70.20	299.29	-0.84	-71.04
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004947229	0	37	0.0	-62.75	299.66	0.49	-62.26
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CCCC3)(C1)C2	REAL250004947230	0	38	0.0	-86.10	309.39	0.99	-85.11
NC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC2(CCC2)C1	REAL250004947231	0	40	-1.0	-49.80	322.15	1.34	-48.46
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC2(CCC2)C1	REAL250004947231	1	41	0.0	-54.40	318.60	1.52	-52.88
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004947232	0	39	0.0	-83.38	320.85	2.62	-80.76
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947233	0	45	0.0	-50.40	336.31	1.41	-48.99
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947234	0	40	0.0	-59.53	316.28	1.92	-57.61
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947235	0	37	0.0	-71.92	299.14	0.42	-71.50
O=C([N-]S(=O)(=O)C1CCCC1)C(F)C1CC[NH2+]C1	REAL250004947236	0	37	0.0	-64.81	297.81	1.19	-63.62
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947237	0	38	0.0	-54.62	307.04	-1.37	-55.99
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947238	0	39	-1.0	-46.13	323.58	-1.14	-47.27
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947239	0	37	0.0	-40.65	289.16	0.44	-40.21
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947240	0	40	0.0	-69.49	312.67	0.86	-68.63
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947241	0	40	0.0	-47.05	301.81	0.84	-46.21
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947242	0	40	0.0	-58.55	306.17	0.64	-57.91
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947243	0	43	0.0	-48.30	318.92	1.40	-46.90
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947244	0	40	0.0	-70.55	313.62	0.92	-69.63
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)CC[NH2+]1	REAL250004947245	0	40	0.0	-64.56	313.62	1.95	-62.61
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=NC2=C1CCN2	REAL250004947246	0	36	-1.0	-53.27	302.48	1.81	-51.46
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2C=CC1[NH2+]C2	REAL250004947247	0	39	0.0	-37.40	301.26	2.26	-35.14
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC(C2CC2)[NH2+]1	REAL250004947248	0	41	0.0	-40.30	326.62	2.80	-37.50
O=C([N-]S(=O)(=O)C1CCCC1)C1[NH2+]CC12CCCC2	REAL250004947249	0	41	0.0	-48.19	318.89	1.80	-46.39
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947250	0	41	0.0	-53.66	325.51	0.23	-53.43
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947251	0	38	0.0	-65.85	300.41	-0.16	-66.01
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004947252	0	35	0.0	-45.19	279.16	1.03	-44.16
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947253	0	41	0.0	-73.78	326.91	2.57	-71.21
O=C([N-]S(=O)(=O)C1CCCC1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004947254	0	39	0.0	-57.78	307.38	-0.27	-58.05
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCOC1	REAL250004947255	0	41	0.0	-59.83	310.65	-0.05	-59.88
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947256	0	35	0.0	-48.55	280.59	-0.44	-48.99
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947257	0	33	-1.0	-45.62	297.94	0.01	-45.61
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)OC(C[NH3+])=C1	REAL250004947258	0	37	0.0	-82.17	311.30	0.25	-81.92
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)OC(CN)=C1	REAL250004947258	1	36	-1.0	-54.10	307.83	-0.15	-54.25
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947259	0	37	0.0	-46.83	305.56	-0.31	-47.14
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004947260	0	40	0.0	-54.47	326.09	2.71	-51.76
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1CCCC1	REAL250004947261	0	41	0.0	-60.64	323.54	2.53	-58.11
NCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=CO1	REAL250004947262	0	32	-1.0	-53.02	280.38	-4.35	-57.37
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=CO1	REAL250004947262	1	33	0.0	-56.85	283.87	-3.94	-60.79
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1(F)F	REAL250004947263	0	34	0.0	-59.58	288.83	-0.07	-59.65
O=C([N-]S(=O)(=O)C1CCCC1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004947264	0	41	0.0	-59.12	313.88	2.14	-56.98
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947265	0	41	0.0	-55.61	327.81	2.44	-53.17
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947266	0	43	0.0	-70.15	319.74	1.39	-68.76
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004947267	0	35	0.0	-44.91	278.36	0.93	-43.98
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947268	0	40	0.0	-55.48	313.81	1.77	-53.71
O=C([N-]S(=O)(=O)C1CCCC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004947269	0	38	0.0	-36.01	289.64	2.46	-33.55
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004947270	0	38	0.0	-61.17	292.42	1.31	-59.86
O=C([N-]S(=O)(=O)C1CCCC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004947271	0	38	0.0	-49.75	298.93	2.04	-47.71
O=C([N-]S(=O)(=O)C1CCCC1)C1CC[NH2+]CC1	REAL250004947272	0	37	0.0	-67.52	292.10	1.23	-66.29
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004947273	0	33	-1.0	-56.94	284.29	1.35	-55.59
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004947274	0	33	-1.0	-57.54	284.16	1.37	-56.17
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004947275	0	37	0.0	-89.12	310.01	1.52	-87.60
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC[NH2+]C1	REAL250004947276	0	37	0.0	-62.62	292.51	1.20	-61.42
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947277	0	39	-1.0	-48.13	327.68	1.91	-46.22
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947278	0	38	-1.0	-50.02	304.01	0.41	-49.61
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947278	1	39	0.0	-44.53	308.27	0.47	-44.06
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947279	0	33	-1.0	-51.29	281.78	-4.96	-56.25
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947280	0	33	-1.0	-52.05	279.95	1.65	-50.40
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947281	0	42	0.0	-43.25	324.91	2.50	-40.75
N[C@H](C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004947282	0	36	-1.0	-50.02	303.90	1.12	-48.90
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947283	0	42	0.0	-76.94	337.60	1.58	-75.36
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947284	0	38	-1.0	-47.55	298.52	0.33	-47.22
NC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004947285	0	36	-1.0	-49.64	289.54	0.09	-49.55
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004947285	1	37	0.0	-53.67	293.46	0.29	-53.38
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004947286	0	40	0.0	-41.05	325.35	2.30	-38.75
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004947287	0	37	0.0	-78.52	310.01	1.51	-77.01
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947288	0	39	0.0	-74.52	316.10	0.80	-73.72
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1N	REAL250004947289	0	36	-1.0	-57.52	302.06	2.12	-55.40
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC=C1N	REAL250004947290	0	36	-1.0	-58.53	301.94	2.13	-56.40
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004947291	0	36	-1.0	-52.66	306.67	1.95	-50.71
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004947292	0	36	-1.0	-52.06	307.27	1.94	-50.12
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004947293	0	40	0.0	-65.06	309.74	1.92	-63.14
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004947294	0	35	0.0	-43.43	283.02	1.29	-42.14
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C2NCCC2=C1	REAL250004947295	0	37	-1.0	-58.16	309.16	2.68	-55.48
CC(N)(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250004947296	0	36	-1.0	-48.32	293.88	0.53	-47.79
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250004947296	1	37	0.0	-50.14	295.46	0.76	-49.38
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947297	0	38	-1.0	-48.30	305.61	0.34	-47.96
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947297	1	39	0.0	-49.28	306.29	0.55	-48.73
O=C([N-]S(=O)(=O)C1CCCC1)C1CC12CC[NH2+]CC2	REAL250004947298	0	41	0.0	-66.25	320.27	2.49	-63.76
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947299	0	34	0.0	-66.60	289.02	-3.71	-70.31
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947299	1	33	-1.0	-47.08	285.72	-4.11	-51.19
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004947300	0	39	0.0	-64.61	305.49	-0.94	-65.55
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004947301	0	37	0.0	-42.40	304.54	2.15	-40.25
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004947302	0	40	0.0	-60.41	306.78	0.68	-59.73
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004947303	0	37	0.0	-53.40	304.41	1.87	-51.53
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947304	0	36	-1.0	-48.07	304.46	2.37	-45.70
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947305	0	39	0.0	-52.89	312.20	1.69	-51.20
COC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC[NH2+]CC1	REAL250004947306	0	41	0.0	-52.91	311.53	-0.01	-52.92
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1CCCC[NH2+]1	REAL250004947307	0	37	0.0	-41.54	292.52	1.41	-40.13
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947308	0	36	-1.0	-48.00	312.62	0.13	-47.87
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947308	1	37	0.0	-48.68	313.75	0.44	-48.24
N[C@@H](C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004947309	0	36	-1.0	-52.64	303.92	1.12	-51.52
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1CCCC[NH2+]1	REAL250004947310	0	37	0.0	-41.64	292.52	1.41	-40.23
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947311	0	36	-1.0	-50.90	311.27	0.12	-50.78
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947311	1	37	0.0	-48.41	314.22	0.44	-47.97
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947312	0	38	-1.0	-50.88	300.03	0.46	-50.42
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947312	1	39	0.0	-45.86	303.13	0.78	-45.08
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004947313	0	35	0.0	-72.26	285.74	1.26	-71.00
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947314	0	37	0.0	-40.87	293.39	1.45	-39.42
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947315	0	43	0.0	-69.39	332.17	2.64	-66.75
O=C([N-]S(=O)(=O)C1CCCC1)C1C[NH2+]CCO1	REAL250004947316	0	35	0.0	-66.16	284.15	-0.08	-66.24
O=C([N-]S(=O)(=O)C1CCCC1)C1CNCCO1	REAL250004947316	1	34	-1.0	-53.23	281.57	-1.45	-54.68
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947317	0	39	-1.0	-47.45	328.26	1.92	-45.53
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCCC1	REAL250004947318	0	43	0.0	-72.97	332.18	2.65	-70.32
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947319	0	41	0.0	-72.07	326.31	1.56	-70.51
O=C([N-]S(=O)(=O)C1CCCC1)C1CSCN1	REAL250004947320	0	31	-1.0	-48.76	272.98	-0.73	-49.49
O=C([N-]S(=O)(=O)C1CCCC1)C1CSC[NH2+]1	REAL250004947320	1	32	0.0	-41.71	274.95	0.46	-41.25
COCCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947321	0	36	-1.0	-47.45	302.16	-2.03	-49.48
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947321	1	37	0.0	-47.41	303.29	-1.72	-49.13
CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947322	0	38	-1.0	-50.02	309.53	0.43	-49.59
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947322	1	39	0.0	-45.16	312.62	0.76	-44.40
NC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004947323	0	36	-1.0	-50.10	303.91	1.11	-48.99
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947324	0	40	0.0	-67.64	309.74	1.90	-65.74
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CC=C1	REAL250004947325	0	40	0.0	-54.09	323.16	2.69	-51.40
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC[NH2+]CC1	REAL250004947326	0	40	0.0	-55.39	305.82	1.59	-53.80
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC[NH2+]C1	REAL250004947327	0	40	0.0	-44.74	305.78	1.81	-42.93
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC[NH2+]C1	REAL250004947328	0	37	0.0	-61.55	292.63	0.91	-60.64
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC[NH2+]C1	REAL250004947329	0	40	0.0	-51.54	307.68	2.21	-49.33
NC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC=C1F	REAL250004947330	0	33	-1.0	-51.02	289.72	1.45	-49.57
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004947331	0	40	0.0	-79.25	312.70	0.87	-78.38
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004947332	0	40	0.0	-60.43	306.94	0.68	-59.75
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947333	0	39	0.0	-41.95	303.86	0.56	-41.39
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004947334	0	32	-1.0	-54.02	279.15	0.44	-53.58
O=C([N-]S(=O)(=O)C1CCCC1)C1COCCN1	REAL250004947335	0	34	-1.0	-49.36	280.95	-2.24	-51.60
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC[NH2+]1	REAL250004947336	0	37	0.0	-47.85	292.98	1.21	-46.64
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947337	0	38	0.0	-40.54	301.71	-0.20	-40.74
O=C(CC1COCCN1)[N-]S(=O)(=O)C1CCCC1	REAL250004947337	1	37	-1.0	-49.13	298.07	-1.49	-50.62
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1COCCN1	REAL250004947338	0	34	-1.0	-49.48	280.92	-2.24	-51.72
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)S1	REAL250004947339	0	29	-1.0	-54.30	270.59	-0.49	-54.79
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947340	0	34	0.0	-63.05	285.40	-1.22	-64.27
NCC1=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CS1	REAL250004947341	0	32	-1.0	-58.14	293.26	-2.00	-60.14
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CS1	REAL250004947341	1	33	0.0	-82.67	296.72	-1.61	-84.28
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947342	0	39	0.0	-63.84	307.46	0.40	-63.44
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)C1CCCC1	REAL250004947343	0	32	-1.0	-48.65	289.24	-0.29	-48.94
CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)SC(N)=N1	REAL250004947344	0	32	-1.0	-53.83	287.65	0.08	-53.75
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947345	0	40	0.0	-44.17	331.34	1.28	-42.89
C=CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC[NH2+]1	REAL250004947346	0	41	0.0	-46.70	321.92	2.99	-43.71
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947347	0	37	-1.0	-61.38	307.33	-1.41	-62.79
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCCC[NH2+]1	REAL250004947348	0	40	0.0	-39.51	304.55	1.89	-37.62
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C(O)=C1	REAL250004947349	0	34	-1.0	-58.49	293.39	-0.26	-58.75
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004947350	0	34	0.0	-82.02	293.41	-0.39	-82.41
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004947350	1	33	-1.0	-55.52	289.94	-0.80	-56.32
O=C([N-]S(=O)(=O)C1CCCC1)C12CCC(CC1)[NH2+]2	REAL250004947351	0	38	0.0	-48.28	298.67	1.40	-46.88
O=C([N-]S(=O)(=O)C1CCCC1)C1(F)CC[NH2+]C1	REAL250004947352	0	34	0.0	-55.98	279.78	0.47	-55.51
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947353	0	39	0.0	-62.29	305.66	-1.22	-63.51
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1CCCC1	REAL250004947354	0	41	0.0	-43.45	328.94	0.94	-42.51
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250004947355	0	37	0.0	-41.46	293.90	1.00	-40.46
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947356	0	33	-1.0	-46.71	286.36	1.72	-44.99
COCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947357	0	33	-1.0	-47.89	280.94	-2.79	-50.68
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947358	0	39	-1.0	-51.63	316.77	2.14	-49.49
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004947359	0	39	-1.0	-52.92	325.32	1.80	-51.12
O=C([N-]S(=O)(=O)C1CCCC1)C1C[NH2+]CC12CC2	REAL250004947360	0	38	0.0	-60.57	304.60	1.59	-58.98
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947361	0	32	-1.0	-48.55	277.29	-0.73	-49.28
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947362	0	39	0.0	-69.57	298.05	0.36	-69.21
O=C([N-]S(=O)(=O)C1CCCC1)C1CC12CC[NH2+]C2	REAL250004947363	0	38	0.0	-61.35	306.04	1.78	-59.57
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947364	0	34	0.0	-64.79	283.43	-1.48	-66.27
O=C([N-]S(=O)(=O)C1CCCC1)C1C[NH2+]CCC1(F)F	REAL250004947365	0	37	0.0	-72.59	301.77	1.29	-71.30
O=C([N-]S(=O)(=O)C1CCCC1)C1([NH2+]C2CC2)CCC1	REAL250004947366	0	41	0.0	-49.47	325.05	2.93	-46.54
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004947367	0	35	0.0	-71.37	300.34	-1.28	-72.65
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004947367	1	34	-1.0	-48.18	296.88	-1.68	-49.86
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947368	0	33	-1.0	-50.37	284.47	0.31	-50.06
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1N	REAL250004947369	0	33	-1.0	-60.18	288.13	-0.21	-60.39
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947370	0	36	-1.0	-55.56	300.30	1.97	-53.59
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947371	0	45	0.0	-41.82	317.77	3.07	-38.75
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947372	0	41	0.0	-56.18	326.43	0.21	-55.97
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947373	0	41	-1.0	-46.95	325.41	0.84	-46.11
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947373	1	42	0.0	-44.45	326.50	1.14	-43.31
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947374	0	39	0.0	-41.28	312.76	2.04	-39.24
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947375	0	37	-1.0	-52.55	318.25	-0.99	-53.54
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004947376	0	37	0.0	-51.28	292.25	1.45	-49.83
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947377	0	39	0.0	-40.31	311.85	1.88	-38.43
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947378	0	37	0.0	-39.19	299.74	1.83	-37.36
NC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CSC=N1	REAL250004947379	0	32	-1.0	-53.96	291.54	-1.97	-55.93
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1CCCC1	REAL250004947380	0	38	0.0	-70.67	304.49	0.49	-70.18
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947381	0	40	0.0	-58.14	309.00	1.79	-56.35
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=N1	REAL250004947382	0	36	0.0	-86.48	309.57	-2.09	-88.57
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947383	0	37	0.0	-65.98	293.50	1.22	-64.76
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[NH2+]CCO1	REAL250004947384	0	35	0.0	-66.12	283.98	-0.09	-66.21
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1CNCCO1	REAL250004947384	1	34	-1.0	-53.93	280.95	-1.44	-55.37
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004947385	0	32	-1.0	-57.91	280.66	0.33	-57.58
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004947386	0	37	0.0	-44.90	293.42	0.36	-44.54
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)C[NH2+]CCO1	REAL250004947387	0	38	0.0	-46.15	298.16	-0.33	-46.48
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CNCCO1	REAL250004947387	1	37	-1.0	-52.60	297.05	-1.62	-54.22
O=C([N-]S(=O)(=O)C1CCCC1)C1CNC2=CC=CC=C21	REAL250004947388	0	37	-1.0	-53.62	308.63	2.35	-51.27
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947389	0	36	-1.0	-47.35	299.49	0.46	-46.89
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947389	1	37	0.0	-45.54	300.45	0.76	-44.78
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947390	0	40	0.0	-67.46	315.94	1.99	-65.47
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C2C[NH2+]CC2=C1	REAL250004947391	0	38	0.0	-83.22	313.56	2.80	-80.42
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004947392	0	31	-1.0	-56.64	274.91	-1.53	-58.17
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947393	0	39	-1.0	-46.43	324.29	1.03	-45.40
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947393	1	40	0.0	-45.74	325.43	1.33	-44.41
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1C[NH2+]CCO1	REAL250004947394	0	35	0.0	-66.17	284.15	-0.08	-66.25
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1CNCCO1	REAL250004947394	1	34	-1.0	-53.74	280.98	-1.44	-55.18
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947395	0	42	0.0	-40.60	317.26	1.05	-39.55
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004947396	0	40	0.0	-58.19	307.42	1.67	-56.52
NC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCC1	REAL250004947397	0	36	-1.0	-51.73	294.29	0.12	-51.61
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCC1	REAL250004947397	1	37	0.0	-46.41	297.52	0.44	-45.97
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947398	0	36	-1.0	-51.03	303.28	2.04	-48.99
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=C2CCNC2=C1	REAL250004947399	0	37	-1.0	-57.90	309.64	2.66	-55.24
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC[NH2+]1	REAL250004947400	0	40	0.0	-50.67	304.82	1.99	-48.68
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=C1	REAL250004947401	0	32	-1.0	-59.27	280.66	-0.52	-59.79
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947402	0	37	0.0	-43.73	301.92	1.57	-42.16
O=C([N-]S(=O)(=O)C1CCCC1)C1CCC[NH2+]CC1	REAL250004947403	0	40	0.0	-71.54	303.99	1.67	-69.87
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947404	0	40	0.0	-41.96	313.37	2.01	-39.95
O=C([N-]S(=O)(=O)C1CCCC1)C1CCCC[NH2+]C1	REAL250004947405	0	40	0.0	-55.94	303.65	1.76	-54.18
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC=N1	REAL250004947406	0	36	0.0	-70.09	305.34	-0.33	-70.42
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC=N1	REAL250004947406	1	35	-1.0	-51.44	301.88	-0.73	-52.17
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947407	0	39	0.0	-67.41	316.34	1.89	-65.52
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004947408	0	40	0.0	-88.00	327.71	2.25	-85.75
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC=CC2=C1CCN2	REAL250004947409	0	37	-1.0	-56.16	307.72	2.62	-53.54
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)N=C1	REAL250004947410	0	35	-1.0	-58.04	300.76	0.32	-57.72
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004947411	0	36	-1.0	-57.11	304.19	2.27	-54.84
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947412	0	41	-1.0	-46.83	329.05	0.97	-45.86
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947412	1	42	0.0	-45.34	330.18	1.28	-44.06
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947413	0	40	0.0	-64.23	314.01	0.93	-63.30
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2CCC1[NH2+]C2	REAL250004947414	0	41	0.0	-39.46	309.34	2.33	-37.13
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947415	0	42	0.0	-40.80	317.25	1.04	-39.76
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947416	0	43	0.0	-39.99	333.62	2.49	-37.50
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1CSCN1	REAL250004947417	0	31	-1.0	-48.68	272.57	-0.88	-49.56
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1CSC[NH2+]1	REAL250004947417	1	32	0.0	-43.52	273.70	0.47	-43.05
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947418	0	37	0.0	-43.98	293.94	1.18	-42.80
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947419	0	33	-1.0	-50.23	283.66	-4.98	-55.21
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947420	0	39	-1.0	-48.99	308.35	0.62	-48.37
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947420	1	40	0.0	-53.58	313.19	0.96	-52.62
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947421	0	42	-1.0	-50.62	320.06	1.40	-49.22
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947421	1	43	0.0	-52.82	321.45	1.61	-51.21
O=C([N-]S(=O)(=O)C1CCCC1)C1NOC2CCCC21	REAL250004947422	0	38	-1.0	-50.40	301.54	0.46	-49.94
NC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCOC1	REAL250004947423	0	37	-1.0	-46.45	299.69	-1.55	-48.00
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCOC1	REAL250004947423	1	38	0.0	-49.45	303.46	-1.34	-50.79
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947424	0	42	0.0	-42.38	321.26	1.20	-41.18
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947425	0	43	0.0	-59.84	332.23	2.91	-56.93
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004947426	0	40	0.0	-91.66	331.52	2.30	-89.36
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947427	0	38	-1.0	-55.80	321.38	-0.31	-56.11
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947427	1	39	0.0	-55.12	325.08	0.02	-55.10
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947428	0	35	-1.0	-48.91	298.97	-1.07	-49.98
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250004947429	0	43	0.0	-66.22	329.83	1.68	-64.54
O=C([N-]S(=O)(=O)C1CCCC1)C1NCCC2=C1C=CO2	REAL250004947430	0	37	-1.0	-53.33	308.23	0.35	-52.98
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947431	0	35	0.0	-40.33	280.73	-2.18	-42.51
O=C([N-]S(=O)(=O)C1CCCC1)C1C2NCCOC21	REAL250004947432	0	35	-1.0	-52.38	279.87	-0.92	-53.30
O=C([N-]S(=O)(=O)C1CCCC1)C1C2[NH2+]CCOC21	REAL250004947432	1	36	0.0	-51.89	281.14	0.16	-51.73
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947433	0	37	0.0	-41.00	301.65	-1.62	-42.62
O=C([N-]S(=O)(=O)C1CCCC1)C1C2CCC[NH2+]C21	REAL250004947434	0	38	0.0	-60.78	300.84	1.96	-58.82
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947435	0	39	0.0	-44.71	319.75	0.10	-44.61
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947436	0	39	-1.0	-52.20	305.45	0.56	-51.64
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947436	1	40	0.0	-54.40	307.53	0.87	-53.53
CC1=NSC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1N	REAL250004947437	0	32	-1.0	-49.77	286.54	-0.26	-50.03
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947438	0	40	0.0	-55.91	306.78	1.37	-54.54
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947439	0	36	0.0	-44.03	301.30	-1.86	-45.89
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947439	1	35	-1.0	-47.47	297.83	-2.26	-49.73
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947440	0	43	0.0	-62.48	317.70	1.95	-60.53
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004947441	0	36	0.0	-77.44	305.03	-0.29	-77.73
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947442	0	32	-1.0	-44.84	282.44	-0.63	-45.47
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCOC1	REAL250004947443	0	41	0.0	-55.80	318.64	-0.25	-56.05
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947444	0	43	0.0	-59.82	332.25	2.91	-56.91
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947445	0	42	-1.0	-48.22	321.41	0.99	-47.23
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947445	1	43	0.0	-53.98	330.80	1.35	-52.63
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CCCC3)(C1)CO2	REAL250004947446	0	39	0.0	-76.32	316.34	-1.01	-77.33
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947447	0	37	-1.0	-48.90	305.93	-1.38	-50.28
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947447	1	38	0.0	-50.81	307.65	-1.31	-52.12
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947448	0	43	0.0	-59.13	320.68	1.34	-57.79
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1CCCC1)C1CCC1	REAL250004947449	0	43	0.0	-56.24	329.92	1.87	-54.37
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004947450	0	37	0.0	-63.92	304.76	1.24	-62.68
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947451	0	38	0.0	-64.24	298.07	-0.72	-64.96
O=C([N-]S(=O)(=O)C1CCCC1)C1=C2C[NH2+]CCN2C=N1	REAL250004947452	0	38	0.0	-75.80	310.38	1.77	-74.03
O=C([N-]S(=O)(=O)C1CCCC1)C1=C2CNCCN2C=N1	REAL250004947452	1	37	-1.0	-63.07	307.84	0.43	-62.64
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947453	0	38	-1.0	-54.25	318.02	0.76	-53.49
O=C([N-]S(=O)(=O)C1CCCC1)C1C[NH2+]CC12CCC2	REAL250004947454	0	41	0.0	-61.67	318.36	2.01	-59.66
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947455	0	40	0.0	-61.18	316.54	2.14	-59.04
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947456	0	38	-1.0	-47.44	310.87	0.46	-46.98
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947456	1	39	0.0	-45.17	312.62	0.76	-44.41
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947457	0	38	-1.0	-50.04	320.28	0.11	-49.93
NC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=CC=N1	REAL250004947458	0	32	-1.0	-52.70	279.52	0.46	-52.24
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCCC2)CCOC1	REAL250004947459	0	41	0.0	-64.81	323.09	-0.84	-65.65
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2CCCC2)CCC[NH2+]1	REAL250004947460	0	43	0.0	-58.93	331.07	2.40	-56.53
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC(OC)C1	REAL250004947461	0	41	0.0	-41.43	322.31	0.81	-40.62
N[C@]1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC[C@H](O)C1	REAL250004947462	0	37	-1.0	-52.22	298.80	-3.35	-55.57
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC[C@H](O)C1	REAL250004947462	1	38	0.0	-52.58	302.07	-3.10	-55.68
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)[NH2+]C1	REAL250004947463	0	43	0.0	-39.85	327.38	2.50	-37.35
CC1(C(N)C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004947464	0	36	-1.0	-48.28	296.28	-0.06	-48.34
O=C([N-]S(=O)(=O)C1CCCC1)C12COC(C[NH2+]1)C2	REAL250004947465	0	36	0.0	-47.18	291.10	-0.94	-48.12
O=C([N-]S(=O)(=O)C1CCCC1)C12COC(CN1)C2	REAL250004947465	1	35	-1.0	-50.60	286.97	-2.14	-52.74
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947466	0	37	0.0	-70.34	294.25	0.23	-70.11
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947467	0	35	-1.0	-47.66	302.61	0.75	-46.91
O=C([N-]S(=O)(=O)C1CCCC1)C1=CCC[NH2+]C1	REAL250004947468	0	35	0.0	-67.90	283.40	1.25	-66.65
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947469	0	33	-1.0	-48.99	275.59	-4.05	-53.04
O=C([N-]S(=O)(=O)C1CCCC1)C1C[NH2+]CC2=CNN=C21	REAL250004947470	0	38	0.0	-66.89	309.94	-0.20	-67.09
O=C([N-]S(=O)(=O)C1CCCC1)C1CNCC2=CNN=C21	REAL250004947470	1	37	-1.0	-57.67	306.94	-1.54	-59.21
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947471	0	41	0.0	-81.64	312.37	1.39	-80.25
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947472	0	33	-1.0	-48.99	275.59	-4.05	-53.04
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1CCC[NH2+]C1	REAL250004947473	0	37	0.0	-62.30	292.51	1.22	-61.08
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)SC=C1	REAL250004947474	0	34	0.0	-46.48	294.99	0.47	-46.01
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947475	0	38	0.0	-70.67	310.11	0.85	-69.82
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004947476	0	41	0.0	-65.52	322.49	2.49	-63.03
O=C([N-]S(=O)(=O)C1CCCC1)C12CC(C[NH2+]1)CCC2	REAL250004947477	0	41	0.0	-45.03	308.32	2.15	-42.88
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947478	0	41	0.0	-70.91	323.98	1.04	-69.87
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=CO1	REAL250004947479	0	34	0.0	-52.75	289.82	-0.49	-53.24
NCC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=CO1	REAL250004947479	1	33	-1.0	-55.39	286.35	-0.90	-56.29
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004947480	0	41	0.0	-41.15	316.07	2.43	-38.72
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947481	0	40	0.0	-49.53	306.64	1.72	-47.81
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004947482	0	43	0.0	-73.76	323.89	1.73	-72.03
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947483	0	41	0.0	-39.93	325.56	2.73	-37.20
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947484	0	34	-1.0	-47.88	291.22	1.45	-46.43
NC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC(F)(F)C1	REAL250004947485	0	36	-1.0	-49.50	307.66	0.29	-49.21
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC(F)(F)C1	REAL250004947485	1	37	0.0	-50.57	310.25	0.67	-49.90
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947486	0	37	-1.0	-49.45	305.32	-1.38	-50.83
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947486	1	38	0.0	-50.71	307.74	-1.32	-52.03
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947487	0	40	-1.0	-48.17	318.65	-0.59	-48.76
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947487	1	41	0.0	-47.58	321.51	-0.57	-48.15
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947488	0	40	0.0	-43.67	302.23	1.94	-41.73
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CCSC1	REAL250004947489	0	38	0.0	-40.21	307.13	0.75	-39.46
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947490	0	40	0.0	-63.04	313.25	1.79	-61.25
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947491	0	34	0.0	-75.58	296.13	-0.20	-75.78
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250004947492	0	37	0.0	-41.74	298.09	0.79	-40.95
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250004947493	0	37	0.0	-41.76	298.08	0.79	-40.97
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947494	0	37	0.0	-41.82	300.26	1.46	-40.36
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2CCCC2)C[NH2+]C1	REAL250004947495	0	38	0.0	-60.74	306.73	1.15	-59.59
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947496	0	43	0.0	-61.81	327.42	2.19	-59.62
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C[NH2+]1	REAL250004947497	0	40	0.0	-43.34	306.86	2.03	-41.31
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCCC2)OC=C1	REAL250004947498	0	34	0.0	-50.19	287.71	-0.57	-50.76
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCCC2)[NH2+]C1	REAL250004947499	0	40	0.0	-40.37	313.94	1.99	-38.38
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947500	0	36	0.0	-52.96	305.68	-0.60	-53.56
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947500	1	35	-1.0	-48.69	301.93	-0.93	-49.62
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947501	0	38	-1.0	-48.56	298.34	0.14	-48.42
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947501	1	39	0.0	-49.53	299.28	0.39	-49.14
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2(CCC2)C[NH2+]1	REAL250004947502	0	41	0.0	-41.78	321.63	2.37	-39.41
O=C([N-]S(=O)(=O)C1CCCC1)C1(CF)CC[NH2+]C1	REAL250004947503	0	37	0.0	-45.99	298.02	1.03	-44.96
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)[NH2+]C1	REAL250004947504	0	40	0.0	-45.98	305.84	1.78	-44.20
NC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC(C(F)F)C1	REAL250004947505	0	36	-1.0	-45.86	307.34	0.37	-45.49
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC(C(F)F)C1	REAL250004947505	1	37	0.0	-51.27	306.93	0.54	-50.73
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947506	0	37	0.0	-68.36	306.36	-1.38	-69.74
O=C([N-]S(=O)(=O)C1CCCC1)C1[NH2+]CCC12CC2	REAL250004947507	0	38	0.0	-44.08	301.97	2.06	-42.02
O=C([N-]S(=O)(=O)C1CCCC1)C1(C2=CC[NH2+]CC2)CC1	REAL250004947508	0	42	0.0	-73.45	336.00	3.08	-70.37
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004947509	0	43	0.0	-83.66	330.95	1.63	-82.03
NC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCCCC1	REAL250004947510	0	42	-1.0	-49.58	313.73	1.88	-47.70
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCCCC1	REAL250004947510	1	43	0.0	-50.85	307.82	1.64	-49.21
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004947511	0	41	0.0	-44.53	311.91	2.13	-42.40
NC1=CN(CC(=O)[N-]S(=O)(=O)C2CCCC2)N=C1	REAL250004947512	0	33	-1.0	-55.65	288.03	-0.63	-56.28
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947513	0	38	0.0	-69.67	309.71	0.81	-68.86
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947514	0	37	0.0	-68.18	302.04	0.44	-67.74
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947515	0	40	0.0	-74.40	320.32	1.20	-73.20
C#CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC[NH2+]CC1	REAL250004947516	0	42	0.0	-57.17	327.51	3.13	-54.04
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947517	0	37	0.0	-70.83	298.69	0.35	-70.48
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004947518	0	37	0.0	-57.02	295.17	0.22	-56.80
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947519	0	35	-1.0	-44.91	299.56	-0.97	-45.88
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947519	1	36	0.0	-39.00	302.76	-0.64	-39.64
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC12CCC2	REAL250004947520	0	41	0.0	-53.76	330.32	1.64	-52.12
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)[NH2+]1	REAL250004947521	0	40	0.0	-38.46	313.67	2.19	-36.27
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947522	0	41	0.0	-45.07	308.67	1.89	-43.18
O=C([N-]S(=O)(=O)C1CCCC1)C12CC1CC[NH2+]CC2	REAL250004947523	0	41	0.0	-69.41	316.03	2.49	-66.92
NC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCCCO1	REAL250004947524	0	40	-1.0	-50.94	320.18	-0.58	-51.52
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2(C1)CCC[NH2+]2	REAL250004947525	0	41	0.0	-64.93	322.50	2.28	-62.65
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947526	0	39	0.0	-64.60	309.52	0.77	-63.83
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004947527	0	37	0.0	-65.05	300.01	0.67	-64.38
NC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC2CC21	REAL250004947528	0	40	-1.0	-50.27	314.68	1.28	-48.99
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC2CC21	REAL250004947528	1	41	0.0	-52.98	312.46	1.44	-51.54
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250004947529	0	40	0.0	-79.00	332.39	2.11	-76.89
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947530	0	40	0.0	-69.49	312.67	0.86	-68.63
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947531	0	36	-1.0	-49.96	298.35	-1.90	-51.86
CC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC[NH2+]C1	REAL250004947532	0	40	0.0	-56.16	312.36	1.71	-54.45
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947533	0	40	0.0	-41.94	314.49	1.74	-40.20
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947534	0	40	0.0	-41.54	315.04	1.74	-39.80
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCO1	REAL250004947535	0	38	0.0	-51.01	301.48	-0.96	-51.97
NC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC=CC1	REAL250004947536	0	34	-1.0	-48.94	282.14	-0.03	-48.97
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC=CC1	REAL250004947536	1	35	0.0	-52.21	284.84	0.22	-51.99
O=C([N-]S(=O)(=O)C1CCCC1)C1=NOC2=C1C[NH2+]CC2	REAL250004947537	0	37	0.0	-70.68	306.83	0.98	-69.70
O=C([N-]S(=O)(=O)C1CCCC1)C1=NOC2=C1CNCC2	REAL250004947537	1	36	-1.0	-56.29	303.12	-0.43	-56.72
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947538	0	33	0.0	-67.45	279.57	-0.73	-68.18
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947539	0	42	0.0	-69.77	321.43	1.35	-68.42
CC(C)(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCC[NH2+]1	REAL250004947540	0	43	0.0	-59.15	324.42	2.48	-56.67
NC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCCC1	REAL250004947541	0	39	-1.0	-48.52	307.35	0.84	-47.68
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCCC1	REAL250004947541	1	40	0.0	-46.92	313.22	1.17	-45.75
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947542	0	42	-1.0	-52.03	334.80	1.29	-50.74
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947542	1	43	0.0	-46.84	337.19	1.64	-45.20
CC(N)(C(=O)[N-]S(=O)(=O)C1CCCC1)C(F)(F)F	REAL250004947543	0	32	-1.0	-45.13	282.49	-0.87	-46.00
O=C([N-]S(=O)(=O)C1CCCC1)C1(CF)CC[NH2+]CC1	REAL250004947544	0	40	0.0	-49.22	311.15	1.66	-47.56
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2CCCC2)=N1	REAL250004947545	0	33	-1.0	-59.02	286.06	-0.81	-59.83
O=C([N-]S(=O)(=O)C1CCCC1)C1[NH2+]CCC12CCC2	REAL250004947546	0	41	0.0	-44.11	316.48	2.52	-41.59
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC[C@@H]([NH3+])C1	REAL250004947547	0	40	0.0	-65.31	312.65	0.74	-64.57
O=C([N-]S(=O)(=O)C1CCCC1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004947548	0	42	0.0	-72.52	320.03	2.87	-69.65
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947549	0	42	-1.0	-47.68	344.29	-0.31	-47.99
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947549	1	43	0.0	-47.37	345.42	0.00	-47.37
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947550	0	39	-1.0	-47.53	324.01	-1.06	-48.59
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947550	1	40	0.0	-47.46	325.15	-0.76	-48.22
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947551	0	40	0.0	-42.87	314.38	1.67	-41.20
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)CO1	REAL250004947552	0	38	0.0	-68.37	306.33	-1.33	-69.70
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947553	0	37	0.0	-53.33	307.82	1.71	-51.62
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947554	0	40	0.0	-51.45	309.70	1.90	-49.55
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947555	0	41	-1.0	-46.73	321.38	1.16	-45.57
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947555	1	42	0.0	-42.70	319.40	1.19	-41.51
O=C([N-]S(=O)(=O)C1CCCC1)C1CNCC(F)(F)C1	REAL250004947556	0	36	-1.0	-47.03	300.95	0.02	-47.01
O=C([N-]S(=O)(=O)C1CCCC1)C1CC(F)(F)CC[NH2+]1	REAL250004947557	0	37	0.0	-43.54	304.59	1.54	-42.00
O=C([N-]S(=O)(=O)C1CCCC1)C1CC(F)(F)CCN1	REAL250004947557	1	36	-1.0	-48.40	300.87	0.25	-48.15
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947558	0	40	0.0	-69.60	312.68	0.86	-68.74
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947559	0	41	0.0	-77.44	321.83	0.09	-77.35
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947560	0	36	-1.0	-47.79	306.09	-1.39	-49.18
O=C([N-]S(=O)(=O)C1CCCC1)C(F)C1CC[NH2+]CC1	REAL250004947561	0	40	0.0	-69.33	318.06	1.92	-67.41
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2CCCC2)CC1	REAL250004947562	0	43	0.0	-78.25	322.89	1.32	-76.93
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947563	0	39	-1.0	-53.59	320.65	1.50	-52.09
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004947564	0	36	0.0	-84.16	305.94	-0.40	-84.56
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NO1	REAL250004947565	0	32	-1.0	-54.88	284.44	-1.56	-56.44
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NO1	REAL250004947565	1	33	0.0	-84.03	287.90	-1.16	-85.19
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947566	0	37	0.0	-56.40	292.75	0.40	-56.00
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947567	0	43	0.0	-56.14	328.39	1.77	-54.37
O=C([N-]S(=O)(=O)C1CCCC1)C1(C2CC2)CC[NH2+]C1	REAL250004947568	0	41	0.0	-62.05	315.64	2.59	-59.46
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947569	0	41	0.0	-81.08	325.13	0.16	-80.92
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947570	0	41	0.0	-43.21	304.91	1.52	-41.69
O=C([N-]S(=O)(=O)C1CCCC1)C1[NH2+]CCC1C1CC1	REAL250004947571	0	41	0.0	-44.07	325.15	2.66	-41.41
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947572	0	36	-1.0	-45.44	305.84	0.24	-45.20
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCCC3)C[C@@H]12	REAL250004947573	0	35	0.0	-69.54	289.57	0.36	-69.18
N#CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCNC1	REAL250004947574	0	37	-1.0	-47.23	306.53	-0.04	-47.27
N#CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC[NH2+]C1	REAL250004947574	1	38	0.0	-55.88	307.87	1.12	-54.76
NOCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947575	0	33	-1.0	-51.19	282.84	-0.74	-51.93
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947576	0	41	0.0	-48.71	318.89	0.16	-48.55
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2CCCC2)CO1	REAL250004947577	0	41	0.0	-73.38	326.08	-0.66	-74.04
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947578	0	42	0.0	-44.01	325.08	1.17	-42.84
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004947579	0	38	0.0	-49.27	298.76	0.42	-48.85
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004947579	1	37	-1.0	-53.08	296.40	-0.82	-53.90
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004947580	0	34	0.0	-70.64	291.69	-2.26	-72.90
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NN1	REAL250004947580	1	34	0.0	-86.99	291.59	-2.26	-89.25
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250004947580	1	33	-1.0	-49.64	288.23	-2.66	-52.30
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947581	0	40	0.0	-38.91	310.04	2.19	-36.72
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004947582	0	41	0.0	-70.50	316.03	2.10	-68.40
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947583	0	33	-1.0	-46.47	280.85	-2.86	-49.33
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947584	0	39	0.0	-42.41	303.26	0.56	-41.85
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947585	0	39	0.0	-41.88	303.86	0.57	-41.31
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCCC1	REAL250004947586	0	40	0.0	-38.87	310.03	2.19	-36.68
CC12CC(C(=O)[N-]S(=O)(=O)C3CCCC3)(C1)[NH2+]C2	REAL250004947587	0	38	0.0	-49.09	306.05	1.43	-47.66
NC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=NS1	REAL250004947588	0	32	-1.0	-50.15	291.47	-1.09	-51.24
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947589	0	42	0.0	-42.74	325.25	1.33	-41.41
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCC1	REAL250004947590	0	40	0.0	-67.32	310.20	1.90	-65.42
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947591	0	33	-1.0	-53.40	276.75	0.16	-53.24
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1CCCC1)C[NH2+]C2	REAL250004947592	0	38	0.0	-68.67	302.88	1.72	-66.95
CC(C)(C(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC[NH2+]C1	REAL250004947593	0	41	0.0	-57.81	322.95	2.06	-55.75
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC[NH2+]C1	REAL250004947594	0	43	0.0	-43.64	317.95	3.03	-40.61
O=C([N-]S(=O)(=O)C1CCCC1)C1(C2CCC[NH2+]2)CC1	REAL250004947595	0	41	0.0	-62.78	320.18	3.06	-59.72
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947596	0	38	0.0	-45.03	293.01	-1.44	-46.47
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947597	0	37	0.0	-51.80	294.18	0.17	-51.63
CC(C)(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC[NH2+]C1	REAL250004947598	0	43	0.0	-69.40	324.57	1.97	-67.43
NC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC=CCC1	REAL250004947599	0	40	-1.0	-49.26	317.23	1.36	-47.90
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC=CCC1	REAL250004947599	1	41	0.0	-47.62	318.06	1.64	-45.98
NC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCSCC1	REAL250004947600	0	37	-1.0	-42.41	296.54	1.64	-40.77
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCSCC1	REAL250004947600	1	38	0.0	-44.28	299.09	1.89	-42.39
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3CCCC3)(C1)OC2	REAL250004947601	0	36	0.0	-75.60	295.59	-1.95	-77.55
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947602	0	36	-1.0	-45.75	313.42	0.26	-45.49
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1F	REAL250004947603	0	33	-1.0	-60.91	287.89	1.44	-59.47
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2(C1)CC[NH2+]C2	REAL250004947604	0	41	0.0	-71.93	322.12	2.30	-69.63
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)S1	REAL250004947605	0	32	-1.0	-52.98	293.23	-1.77	-54.75
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)S1	REAL250004947605	1	33	0.0	-79.64	297.30	-1.36	-81.00
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947606	0	37	0.0	-71.01	309.50	-0.42	-71.43
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947606	1	36	-1.0	-51.58	306.01	-0.81	-52.39
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947607	0	45	0.0	-66.71	336.59	1.41	-65.30
CCOCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947608	0	36	-1.0	-47.98	302.79	-1.83	-49.81
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947609	0	36	-1.0	-57.06	306.52	-0.64	-57.70
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947609	1	36	-1.0	-49.03	307.68	-0.59	-49.62
CC1(CC(=O)[N-]S(=O)(=O)C2CCCC2)CC[NH2+]C1	REAL250004947610	0	40	0.0	-55.31	308.59	1.52	-53.79
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947611	0	36	0.0	-62.02	295.44	-0.20	-62.22
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=NO1	REAL250004947612	0	36	0.0	-87.40	309.41	-0.39	-87.79
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947613	0	37	0.0	-48.43	294.54	0.71	-47.72
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCCC1)C1=CC=CN=C1	REAL250004947614	0	39	0.0	-42.94	319.67	0.50	-42.44
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947615	0	38	0.0	-58.34	300.84	0.53	-57.81
O=C([N-]S(=O)(=O)C1CCCC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004947616	0	38	0.0	-73.61	299.26	1.68	-71.93
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)CO1	REAL250004947617	0	38	0.0	-68.35	305.87	-1.41	-69.76
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC([NH3+])CCO1	REAL250004947618	0	41	0.0	-73.64	317.58	-0.97	-74.61
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3CCCC3)C[C@H]12	REAL250004947619	0	41	0.0	-60.92	313.98	1.51	-59.41
O=C([N-]S(=O)(=O)C1CCCC1)C1=CC[NH2+]CCC1	REAL250004947620	0	38	0.0	-71.06	298.27	1.91	-69.15
O=C([N-]S(=O)(=O)C1CCCC1)C1CC[NH2+]C12CCC2	REAL250004947621	0	41	0.0	-57.11	315.15	2.15	-54.96
CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC([NH3+])C1	REAL250004947622	0	37	0.0	-67.02	297.16	0.15	-66.87
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947623	0	38	0.0	-70.56	309.30	1.07	-69.49
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004947624	0	39	0.0	-53.34	303.07	-0.38	-53.72
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCCC2)O1	REAL250004947625	0	41	0.0	-66.62	319.15	1.22	-65.40
O=C([N-]S(=O)(=O)C1CCCC1)C1=COC2=C1CNC2	REAL250004947626	0	34	-1.0	-57.10	292.48	-0.70	-57.80
O=C([N-]S(=O)(=O)C1CCCC1)C1=COC2=C1C[NH2+]C2	REAL250004947626	1	35	0.0	-71.43	296.42	0.82	-70.61
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3CCCC3)C21	REAL250004947627	0	41	0.0	-65.86	320.98	1.53	-64.33
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947628	0	40	0.0	-55.92	308.99	1.52	-54.40
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2CCCC2)C[NH2+]1	REAL250004947629	0	41	0.0	-61.66	320.59	1.12	-60.54
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2CCCC2)CN1	REAL250004947629	1	40	-1.0	-54.17	317.87	-0.09	-54.26
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250004947630	0	40	0.0	-67.23	314.69	0.74	-66.49
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC=CC1	REAL250004947631	0	38	0.0	-55.92	299.96	1.55	-54.37
O=C([N-]S(=O)(=O)C1CCCC1)C1CC2CC1C[NH2+]C2	REAL250004947632	0	41	0.0	-37.51	300.46	2.74	-34.77
O=C([N-]S(=O)(=O)C1CCCC1)C1CC[NH2+]C12CC2	REAL250004947633	0	38	0.0	-56.51	304.06	1.67	-54.84
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947634	0	43	0.0	-60.77	330.54	2.11	-58.66
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947635	0	37	0.0	-77.69	301.01	0.36	-77.33
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947636	0	37	0.0	-70.54	304.43	0.43	-70.11
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CCCC3)C[C@H]12	REAL250004947637	0	35	0.0	-78.34	288.33	0.39	-77.95
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1CCCC1)C2	REAL250004947638	0	41	0.0	-52.72	313.96	1.30	-51.42
NC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCCOC1	REAL250004947639	0	40	-1.0	-53.22	313.29	-0.99	-54.21
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CCCOC1	REAL250004947639	1	41	0.0	-50.38	316.32	-0.69	-51.07
O=C([N-]S(=O)(=O)C1CCCC1)C1C=CC[NH2+]C1	REAL250004947640	0	35	0.0	-59.48	283.60	1.06	-58.42
NC1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC(F)(F)C1	REAL250004947641	0	33	-1.0	-44.14	285.89	-0.30	-44.44
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947642	0	37	-1.0	-48.64	297.30	-1.27	-49.91
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250004947642	1	38	0.0	-40.40	300.48	0.05	-40.35
O=C([N-]S(=O)(=O)C1CCCC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004947643	0	38	0.0	-42.37	295.71	1.71	-40.66
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947644	0	41	0.0	-44.67	317.70	0.18	-44.49
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250004947645	0	41	0.0	-42.43	328.61	0.57	-41.86
NC(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC2CC2C1	REAL250004947646	0	40	-1.0	-48.32	319.24	1.53	-46.79
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC2CC2C1	REAL250004947646	1	41	0.0	-47.25	318.33	1.93	-45.32
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250004947647	0	37	0.0	-82.77	315.02	-0.59	-83.36
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2)C[NH2+]1	REAL250004947648	0	37	0.0	-57.24	293.95	1.09	-56.15
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947649	0	43	0.0	-55.36	333.57	-0.88	-56.24
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947650	0	36	-1.0	-46.93	293.99	-2.21	-49.14
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947650	1	37	0.0	-45.40	298.78	-2.13	-47.53
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947651	0	36	-1.0	-46.71	297.69	-2.41	-49.12
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947651	1	37	0.0	-45.65	298.77	-2.12	-47.77
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947652	0	37	0.0	-43.35	299.21	-1.78	-45.13
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947653	0	35	0.0	-39.50	284.48	-1.19	-40.69
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947654	0	37	0.0	-42.84	299.21	-1.78	-44.62
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3CCOC3)CC12	REAL250004947655	0	39	0.0	-70.70	310.19	-1.28	-71.98
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947656	0	38	0.0	-37.25	300.88	-0.39	-37.64
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)[C@H]2C[C@H]21	REAL250004947657	0	36	0.0	-71.66	295.56	-1.61	-73.27
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004947658	0	38	0.0	-47.58	297.92	-0.54	-48.12
O=C([N-]S(=O)(=O)C1CCOC1)C12CCC1CC[NH2+]2	REAL250004947659	0	36	0.0	-44.46	289.68	-0.92	-45.38
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C(N)=N1	REAL250004947660	0	31	-1.0	-54.25	276.66	-2.40	-56.65
O=C([N-]S(=O)(=O)C1CCOC1)C12CC(C1)C[NH2+]2	REAL250004947661	0	33	0.0	-48.31	274.72	-1.68	-49.99
O=C([N-]S(=O)(=O)C1CCOC1)C12CCC(C[NH2+]1)C2	REAL250004947662	0	36	0.0	-49.47	289.76	-1.08	-50.55
O=C([N-]S(=O)(=O)C1CCOC1)C12CC1C[NH2+]CCC2	REAL250004947663	0	39	0.0	-64.72	306.30	-0.17	-64.89
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947664	0	34	-1.0	-43.59	292.76	-2.37	-45.96
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947664	1	35	0.0	-44.97	293.90	-2.07	-47.04
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947665	0	40	0.0	-43.47	320.70	-1.00	-44.47
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)S1	REAL250004947666	0	32	0.0	-80.72	292.20	-2.01	-82.73
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947667	0	40	0.0	-42.91	320.71	-1.00	-43.91
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947668	0	38	0.0	-61.09	307.53	-0.39	-61.48
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947669	0	36	0.0	-41.01	300.77	-0.65	-41.66
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947670	0	35	0.0	-55.37	280.08	-1.60	-56.97
O=C([N-]S(=O)(=O)C1CCOC1)C1=CCC[NH2+]CC1	REAL250004947671	0	36	0.0	-74.58	289.41	-0.54	-75.12
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947672	0	34	0.0	-66.72	276.75	-2.78	-69.50
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947673	0	40	0.0	-49.76	306.93	-2.00	-51.76
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947674	0	41	0.0	-40.54	307.76	-1.31	-41.85
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947675	0	38	0.0	-57.32	299.89	-1.22	-58.54
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947676	0	37	-1.0	-49.32	315.77	0.24	-49.08
COCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC[NH2+]C1	REAL250004947677	0	39	0.0	-59.31	314.53	-2.06	-61.37
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947678	0	37	-1.0	-48.09	322.30	-1.63	-49.72
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947678	1	38	0.0	-55.90	323.44	-1.33	-57.23
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947679	0	34	0.0	-40.80	275.13	-2.84	-43.64
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947680	0	33	0.0	-81.34	279.43	-2.32	-83.66
CN1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)NCC1=O	REAL250004947681	0	35	-1.0	-44.00	297.20	-4.52	-48.52
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947682	0	35	0.0	-44.69	286.05	-1.87	-46.56
CC(C)C(C(=O)[N-]S(=O)(=O)C1CCOC1)C(C)[NH3+]	REAL250004947683	0	40	0.0	-46.23	306.04	-1.08	-47.31
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947684	0	43	0.0	-62.56	317.82	-1.19	-63.75
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947685	0	34	-1.0	-48.63	298.86	-2.45	-51.08
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947685	1	35	0.0	-50.76	301.94	-2.12	-52.88
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947686	0	38	0.0	-71.85	298.30	-1.72	-73.57
O=C([N-]S(=O)(=O)C1CCOC1)C1CC12CCC[NH2+]C2	REAL250004947687	0	39	0.0	-51.94	310.11	-0.13	-52.07
CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC[NH2+]1	REAL250004947688	0	38	0.0	-46.05	298.68	-0.27	-46.32
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947689	0	35	0.0	-59.96	289.92	-1.09	-61.05
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CO1	REAL250004947690	0	32	0.0	-78.83	284.36	-2.98	-81.81
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CO1	REAL250004947690	1	31	-1.0	-55.35	280.90	-3.39	-58.74
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947691	0	31	-1.0	-46.83	270.99	-2.93	-49.76
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947692	0	38	0.0	-74.29	329.27	-1.23	-75.52
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947693	0	35	0.0	-56.15	287.87	-3.47	-59.62
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004947694	0	35	0.0	-59.66	289.70	-2.13	-61.79
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CCOC3)(C1)C2	REAL250004947695	0	36	0.0	-85.22	300.51	-1.60	-86.82
NC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC2(CCC2)C1	REAL250004947696	0	38	-1.0	-46.37	312.44	-1.25	-47.62
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC2(CCC2)C1	REAL250004947696	1	39	0.0	-52.67	310.43	-1.08	-53.75
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004947697	0	37	0.0	-82.50	311.98	0.04	-82.46
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947698	0	43	0.0	-48.36	326.37	-1.22	-49.58
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947699	0	38	0.0	-55.58	300.82	-0.72	-56.30
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947700	0	35	0.0	-69.98	289.65	-2.12	-72.10
O=C([N-]S(=O)(=O)C1CCOC1)C(F)C1CC[NH2+]C1	REAL250004947701	0	35	0.0	-53.35	288.69	-1.48	-54.83
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947702	0	36	0.0	-58.41	295.60	-3.98	-62.39
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947703	0	37	-1.0	-46.04	314.09	-3.74	-49.78
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947704	0	35	0.0	-38.95	280.17	-2.13	-41.08
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947705	0	38	0.0	-66.26	303.96	-1.71	-67.97
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947706	0	38	0.0	-45.39	292.59	-1.75	-47.14
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947707	0	38	0.0	-56.28	296.93	-1.95	-58.23
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947708	0	41	0.0	-46.14	310.30	-1.23	-47.37
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947709	0	38	0.0	-68.02	304.13	-1.68	-69.70
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)CC[NH2+]1	REAL250004947710	0	38	0.0	-61.83	304.33	-0.65	-62.48
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=NC2=C1CCN2	REAL250004947711	0	34	-1.0	-52.35	293.59	-0.77	-53.12
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2C=CC1[NH2+]C2	REAL250004947712	0	37	0.0	-58.35	294.90	-0.64	-58.99
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC(C2CC2)[NH2+]1	REAL250004947713	0	39	0.0	-36.50	316.20	0.22	-36.28
O=C([N-]S(=O)(=O)C1CCOC1)C1[NH2+]CC12CCCC2	REAL250004947714	0	39	0.0	-46.29	309.76	-0.75	-47.04
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947715	0	39	0.0	-47.45	315.93	-2.31	-49.76
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947716	0	36	0.0	-63.09	291.44	-2.73	-65.82
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004947717	0	33	0.0	-42.42	274.17	-1.19	-43.61
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004947718	0	39	0.0	-73.26	318.02	-0.03	-73.29
O=C([N-]S(=O)(=O)C1CCOC1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004947719	0	37	0.0	-58.32	298.45	-2.85	-61.17
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCOC1	REAL250004947720	0	39	0.0	-60.41	301.76	-2.64	-63.05
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947721	0	33	0.0	-47.11	271.06	-3.04	-50.15
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947722	0	31	-1.0	-45.32	285.09	-2.63	-47.95
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)OC(C[NH3+])=C1	REAL250004947723	0	35	0.0	-78.95	301.41	-2.35	-81.30
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)OC(CN)=C1	REAL250004947723	1	34	-1.0	-50.54	297.94	-2.76	-53.30
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947724	0	35	0.0	-47.25	296.20	-2.90	-50.15
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004947725	0	38	0.0	-54.60	317.21	0.11	-54.49
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1CCOC1	REAL250004947726	0	39	0.0	-60.59	315.20	-0.12	-60.71
NCC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=CO1	REAL250004947727	0	30	-1.0	-56.21	271.50	-6.94	-63.15
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=CO1	REAL250004947727	1	31	0.0	-56.83	274.96	-6.54	-63.37
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1(F)F	REAL250004947728	0	32	0.0	-57.34	280.25	-2.61	-59.95
O=C([N-]S(=O)(=O)C1CCOC1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004947729	0	39	0.0	-58.43	304.93	-0.43	-58.86
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947730	0	39	0.0	-58.73	319.27	-0.18	-58.91
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947731	0	41	0.0	-67.18	310.59	-1.21	-68.39
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004947732	0	33	0.0	-43.80	268.33	-1.67	-45.47
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947733	0	38	0.0	-52.11	304.94	-0.75	-52.86
O=C([N-]S(=O)(=O)C1CCOC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004947734	0	36	0.0	-34.51	280.67	-0.09	-34.60
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004947735	0	36	0.0	-60.59	283.66	-1.28	-61.87
O=C([N-]S(=O)(=O)C1CCOC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004947736	0	36	0.0	-46.77	290.09	-0.54	-47.31
O=C([N-]S(=O)(=O)C1CCOC1)C1CC[NH2+]CC1	REAL250004947737	0	35	0.0	-65.28	283.19	-1.32	-66.60
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004947738	0	31	-1.0	-55.82	275.40	-1.23	-57.05
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004947739	0	31	-1.0	-56.46	275.27	-1.22	-57.68
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004947740	0	35	0.0	-85.96	301.12	-1.01	-86.97
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC[NH2+]C1	REAL250004947741	0	35	0.0	-60.26	282.72	-1.39	-61.65
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947742	0	37	-1.0	-50.26	316.47	-0.71	-50.97
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947743	0	33	-1.0	-43.95	273.30	-3.09	-47.04
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947743	1	34	0.0	-44.37	274.38	-2.80	-47.17
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947744	0	36	-1.0	-43.85	297.19	-2.41	-46.26
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947744	1	37	0.0	-43.56	298.24	-2.14	-45.70
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947745	0	34	0.0	-70.11	284.57	-2.60	-72.71
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947746	0	31	-1.0	-48.37	271.76	-7.57	-55.94
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947747	0	31	-1.0	-51.33	270.07	-0.94	-52.27
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947748	0	40	0.0	-40.46	316.21	-0.37	-40.83
N[C@H](C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004947749	0	34	-1.0	-46.20	294.47	-1.49	-47.69
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947750	0	40	0.0	-74.34	327.57	-1.04	-75.38
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947751	0	36	-1.0	-43.76	289.08	-2.27	-46.03
NC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004947752	0	34	-1.0	-46.25	279.83	-2.50	-48.75
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004947752	1	35	0.0	-51.01	282.88	-2.25	-53.26
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004947753	0	38	0.0	-40.15	315.35	-0.31	-40.46
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004947754	0	35	0.0	-77.73	301.12	-1.07	-78.80
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947755	0	37	0.0	-71.89	306.07	-1.82	-73.71
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1N	REAL250004947756	0	34	-1.0	-56.32	293.16	-0.47	-56.79
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CC=C1N	REAL250004947757	0	34	-1.0	-57.41	293.05	-0.45	-57.86
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004947758	0	34	-1.0	-51.73	297.78	-0.65	-52.38
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004947759	0	34	-1.0	-48.90	297.24	-0.68	-49.58
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004947760	0	38	0.0	-62.69	300.86	-0.62	-63.31
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004947761	0	33	0.0	-41.82	274.00	-1.33	-43.15
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C2NCCC2=C1	REAL250004947762	0	35	-1.0	-57.04	300.27	0.08	-56.96
CC(N)(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250004947763	0	34	-1.0	-50.48	283.81	-2.17	-52.65
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250004947763	1	35	0.0	-51.86	284.68	-1.82	-53.68
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947764	0	36	-1.0	-45.30	295.58	-2.28	-47.58
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947764	1	37	0.0	-47.85	296.53	-2.03	-49.88
O=C([N-]S(=O)(=O)C1CCOC1)C1CC12CC[NH2+]CC2	REAL250004947765	0	39	0.0	-65.87	312.51	-0.13	-66.00
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947766	0	32	0.0	-64.72	278.99	-6.32	-71.04
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947766	1	31	-1.0	-44.45	275.69	-6.73	-51.18
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004947767	0	37	0.0	-61.89	296.06	-3.54	-65.43
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004947768	0	35	0.0	-42.89	295.65	-0.44	-43.33
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004947769	0	38	0.0	-60.04	297.29	-1.92	-61.96
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004947770	0	35	0.0	-53.43	295.52	-0.73	-54.16
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1CCOC1	REAL250004947771	0	34	-1.0	-47.25	295.58	-0.23	-47.48
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947772	0	34	0.0	-39.00	280.61	-1.51	-40.51
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947773	0	37	0.0	-51.23	302.17	-0.93	-52.16
COC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC[NH2+]CC1	REAL250004947774	0	39	0.0	-51.03	301.75	-2.60	-53.63
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1CCCC[NH2+]1	REAL250004947775	0	35	0.0	-39.34	282.83	-1.10	-40.44
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947776	0	34	-1.0	-44.40	303.19	-2.48	-46.88
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947776	1	35	0.0	-47.32	304.32	-2.17	-49.49
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947777	0	33	-1.0	-46.35	275.11	-2.74	-49.09
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947777	1	34	0.0	-44.01	275.70	-2.45	-46.46
N[C@@H](C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004947778	0	34	-1.0	-46.17	294.50	-1.50	-47.67
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1CCCC[NH2+]1	REAL250004947779	0	35	0.0	-39.45	282.85	-1.10	-40.55
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947780	0	34	-1.0	-50.79	301.77	-2.48	-53.27
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947780	1	35	0.0	-49.47	304.85	-2.15	-51.62
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947781	0	33	-1.0	-50.37	271.88	-3.10	-53.47
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947781	1	34	0.0	-46.67	274.92	-2.78	-49.45
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947782	0	36	-1.0	-43.54	292.64	-2.11	-45.65
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947782	1	37	0.0	-44.08	293.71	-1.82	-45.90
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004947783	0	33	0.0	-69.02	276.95	-1.33	-70.35
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947784	0	35	0.0	-41.42	284.49	-1.13	-42.55
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004947785	0	41	0.0	-66.24	322.75	0.03	-66.21
O=C([N-]S(=O)(=O)C1CCOC1)C1C[NH2+]CCO1	REAL250004947786	0	33	0.0	-63.35	274.92	-2.68	-66.03
O=C([N-]S(=O)(=O)C1CCOC1)C1CNCCO1	REAL250004947786	1	32	-1.0	-49.94	271.81	-4.04	-53.98
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947787	0	37	-1.0	-47.25	315.91	-0.73	-47.98
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCOC1	REAL250004947788	0	41	0.0	-72.16	323.28	0.06	-72.10
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004947789	0	39	0.0	-69.71	317.44	-0.97	-70.68
CCCC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947790	0	33	-1.0	-46.90	278.00	-2.96	-49.86
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947790	1	34	0.0	-44.21	281.09	-2.63	-46.84
O=C([N-]S(=O)(=O)C1CCOC1)C1CSCN1	REAL250004947791	0	29	-1.0	-43.65	261.38	-3.56	-47.21
O=C([N-]S(=O)(=O)C1CCOC1)C1CSC[NH2+]1	REAL250004947791	1	30	0.0	-40.31	265.79	-2.12	-42.43
COCCC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947792	0	34	-1.0	-47.95	290.18	-4.67	-52.62
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947792	1	35	0.0	-46.45	293.26	-4.34	-50.79
CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947793	0	36	-1.0	-46.89	299.50	-2.18	-49.07
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947793	1	37	0.0	-44.19	302.59	-1.85	-46.04
NC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004947794	0	34	-1.0	-51.63	295.02	-1.47	-53.10
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004947795	0	38	0.0	-64.77	300.32	-0.71	-65.48
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CC=C1	REAL250004947796	0	38	0.0	-61.64	317.14	-0.66	-62.30
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC[NH2+]CC1	REAL250004947797	0	38	0.0	-52.91	296.66	-1.01	-53.92
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC[NH2+]C1	REAL250004947798	0	38	0.0	-45.23	296.88	-0.77	-46.00
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC[NH2+]C1	REAL250004947799	0	35	0.0	-54.60	283.36	-1.64	-56.24
CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC[NH2+]C1	REAL250004947800	0	38	0.0	-52.91	297.45	-0.35	-53.26
NC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CC=C1F	REAL250004947801	0	31	-1.0	-47.13	280.29	-1.16	-48.29
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004947802	0	38	0.0	-78.58	303.79	-1.72	-80.30
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004947803	0	38	0.0	-58.41	296.93	-1.91	-60.32
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947804	0	37	0.0	-40.89	293.83	-2.05	-42.94
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004947805	0	30	-1.0	-53.11	270.26	-2.16	-55.27
O=C([N-]S(=O)(=O)C1CCOC1)C1COCCN1	REAL250004947806	0	32	-1.0	-45.73	271.80	-4.84	-50.57
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC[NH2+]1	REAL250004947807	0	35	0.0	-47.96	283.64	-1.39	-49.35
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947808	0	36	0.0	-39.52	291.70	-2.82	-42.34
O=C(CC1COCCN1)[N-]S(=O)(=O)C1CCOC1	REAL250004947808	1	35	-1.0	-48.83	291.13	-3.92	-52.75
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1COCCN1	REAL250004947809	0	32	-1.0	-45.70	271.80	-4.83	-50.53
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)S1	REAL250004947810	0	27	-1.0	-53.33	261.70	-3.08	-56.41
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947811	0	32	0.0	-61.08	275.38	-3.83	-64.91
NCC1=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CS1	REAL250004947812	0	30	-1.0	-52.20	283.37	-4.61	-56.81
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CS1	REAL250004947812	1	31	0.0	-79.29	286.83	-4.21	-83.50
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947813	0	37	0.0	-61.45	297.17	-2.42	-63.87
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)C1CCOC1	REAL250004947814	0	30	-1.0	-45.79	279.21	-2.91	-48.70
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947815	0	34	0.0	-63.71	281.04	-2.66	-66.37
CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)SC(N)=N1	REAL250004947816	0	30	-1.0	-52.92	278.76	-2.50	-55.42
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947817	0	38	0.0	-44.42	322.44	-1.31	-45.73
C=CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC[NH2+]1	REAL250004947818	0	39	0.0	-49.41	314.49	0.11	-49.30
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947819	0	35	-1.0	-59.93	298.44	-4.00	-63.93
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCCC[NH2+]1	REAL250004947820	0	38	0.0	-38.19	294.85	-0.70	-38.89
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947821	0	34	0.0	-39.56	274.01	-2.78	-42.34
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C(O)=C1	REAL250004947822	0	32	-1.0	-57.85	284.02	-2.85	-60.70
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004947823	0	32	0.0	-78.68	283.52	-2.99	-81.67
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004947823	1	31	-1.0	-51.96	280.05	-3.40	-55.36
O=C([N-]S(=O)(=O)C1CCOC1)C12CCC(CC1)[NH2+]2	REAL250004947824	0	36	0.0	-45.74	289.56	-1.17	-46.91
O=C([N-]S(=O)(=O)C1CCOC1)C1(F)CC[NH2+]C1	REAL250004947825	0	32	0.0	-58.48	271.61	-2.08	-60.56
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947826	0	37	0.0	-60.33	295.82	-3.82	-64.15
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1CCOC1	REAL250004947827	0	39	0.0	-42.34	320.06	-1.59	-43.93
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250004947828	0	35	0.0	-42.48	289.20	-1.80	-44.28
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947829	0	31	-1.0	-46.42	276.99	-0.86	-47.28
COCC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947830	0	31	-1.0	-44.97	270.91	-5.41	-50.38
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947831	0	37	-1.0	-47.67	306.95	-0.33	-48.00
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004947832	0	37	-1.0	-51.89	316.42	-0.79	-52.68
O=C([N-]S(=O)(=O)C1CCOC1)C1C[NH2+]CC12CC2	REAL250004947833	0	36	0.0	-58.31	294.89	-1.00	-59.31
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947834	0	30	-1.0	-45.66	267.26	-3.34	-49.00
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947835	0	37	0.0	-67.32	288.02	-2.26	-69.58
O=C([N-]S(=O)(=O)C1CCOC1)C1CC12CC[NH2+]C2	REAL250004947836	0	36	0.0	-55.34	294.32	-0.85	-56.19
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947837	0	32	0.0	-66.68	272.22	-4.01	-70.69
O=C([N-]S(=O)(=O)C1CCOC1)C1C[NH2+]CCC1(F)F	REAL250004947838	0	35	0.0	-70.45	291.93	-1.30	-71.75
O=C([N-]S(=O)(=O)C1CCOC1)C1([NH2+]C2CC2)CCC1	REAL250004947839	0	39	0.0	-46.26	316.89	0.28	-45.98
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004947840	0	33	0.0	-70.74	291.46	-3.87	-74.61
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004947840	1	32	-1.0	-47.47	287.99	-4.27	-51.74
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947841	0	31	-1.0	-49.72	275.57	-2.28	-52.00
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1N	REAL250004947842	0	31	-1.0	-56.45	278.24	-2.81	-59.26
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947843	0	34	-1.0	-54.47	291.41	-0.62	-55.09
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947844	0	43	0.0	-40.97	307.64	0.45	-40.52
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947845	0	39	0.0	-54.09	316.41	-2.41	-56.50
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947846	0	39	-1.0	-47.04	313.37	-1.80	-48.84
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947846	1	40	0.0	-45.56	315.56	-1.25	-46.81
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947847	0	37	0.0	-40.28	302.73	-0.58	-40.86
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004947848	0	35	0.0	-48.85	283.01	-1.14	-49.99
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947849	0	34	0.0	-39.53	280.33	-1.49	-41.02
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947850	0	37	0.0	-39.22	301.83	-0.74	-39.96
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947851	0	35	0.0	-39.72	292.61	-0.77	-40.49
NC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CSC=N1	REAL250004947852	0	30	-1.0	-51.81	279.70	-4.31	-56.12
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1CCOC1	REAL250004947853	0	36	0.0	-70.50	295.14	-2.11	-72.61
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947854	0	38	0.0	-41.73	293.07	-0.65	-42.38
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=N1	REAL250004947855	0	34	0.0	-83.33	300.14	-4.69	-88.02
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004947856	0	35	0.0	-63.16	284.36	-1.36	-64.52
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[NH2+]CCO1	REAL250004947857	0	33	0.0	-64.03	275.25	-2.61	-66.64
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1CNCCO1	REAL250004947857	1	32	-1.0	-49.87	271.82	-4.03	-53.90
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004947858	0	30	-1.0	-54.18	270.77	-2.28	-56.46
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004947859	0	35	0.0	-43.62	283.55	-2.25	-45.87
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)C[NH2+]CCO1	REAL250004947860	0	36	0.0	-45.79	289.25	-2.92	-48.71
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CNCCO1	REAL250004947860	1	35	-1.0	-47.40	286.18	-4.27	-51.67
O=C([N-]S(=O)(=O)C1CCOC1)C1CNC2=CC=CC=C21	REAL250004947861	0	35	-1.0	-49.64	299.36	-0.23	-49.87
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947862	0	34	-1.0	-46.53	291.11	-2.19	-48.72
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947862	1	35	0.0	-44.86	293.23	-1.88	-46.74
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004947863	0	38	0.0	-68.43	307.58	-0.62	-69.05
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C2C[NH2+]CC2=C1	REAL250004947864	0	36	0.0	-82.78	304.21	0.21	-82.57
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004947865	0	29	-1.0	-52.54	265.48	-4.15	-56.69
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947866	0	37	-1.0	-43.47	314.27	-1.59	-45.06
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947866	1	38	0.0	-44.01	315.40	-1.29	-45.30
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1C[NH2+]CCO1	REAL250004947867	0	33	0.0	-66.20	275.26	-2.68	-68.88
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1CNCCO1	REAL250004947867	1	32	-1.0	-50.70	272.10	-3.98	-54.68
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947868	0	40	0.0	-39.59	307.23	-1.56	-41.15
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004947869	0	38	0.0	-55.66	297.70	-0.94	-56.60
NC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCC1	REAL250004947870	0	34	-1.0	-47.26	286.40	-2.46	-49.72
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCC1	REAL250004947870	1	35	0.0	-46.61	288.02	-2.04	-48.65
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947871	0	34	0.0	-55.18	280.71	-1.62	-56.80
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947872	0	34	-1.0	-50.05	294.37	-0.55	-50.60
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947873	0	34	0.0	-40.84	277.51	-1.65	-42.49
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=C2CCNC2=C1	REAL250004947874	0	35	-1.0	-54.13	299.75	0.06	-54.07
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC[NH2+]1	REAL250004947875	0	38	0.0	-50.35	295.95	-0.60	-50.95
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947876	0	34	0.0	-61.19	275.26	-2.87	-64.06
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)N=C1	REAL250004947877	0	30	-1.0	-55.73	270.63	-3.14	-58.87
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947878	0	35	0.0	-44.02	292.62	-1.03	-45.05
O=C([N-]S(=O)(=O)C1CCOC1)C1CCC[NH2+]CC1	REAL250004947879	0	38	0.0	-71.06	294.45	-0.91	-71.97
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947880	0	38	0.0	-43.80	296.70	-0.81	-44.61
O=C([N-]S(=O)(=O)C1CCOC1)C1CCCC[NH2+]C1	REAL250004947881	0	38	0.0	-53.78	293.94	-0.83	-54.61
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CC=N1	REAL250004947882	0	34	0.0	-69.65	296.45	-2.91	-72.56
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CC=N1	REAL250004947882	1	33	-1.0	-51.82	292.99	-3.32	-55.14
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947883	0	37	0.0	-64.98	306.31	-0.72	-65.70
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004947884	0	38	0.0	-86.86	318.82	-0.35	-87.21
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC=CC2=C1CCN2	REAL250004947885	0	35	-1.0	-55.74	298.22	0.03	-55.71
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)N=C1	REAL250004947886	0	33	-1.0	-55.54	291.27	-2.22	-57.76
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004947887	0	34	-1.0	-55.95	295.30	-0.31	-56.26
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947888	0	39	-1.0	-43.78	319.02	-1.64	-45.42
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947888	1	40	0.0	-44.32	320.15	-1.34	-45.66
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947889	0	38	0.0	-62.04	304.22	-1.66	-63.70
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2CCC1[NH2+]C2	REAL250004947890	0	39	0.0	-60.16	299.33	-0.54	-60.70
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947891	0	40	0.0	-40.23	307.77	-1.48	-41.71
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947892	0	41	0.0	-38.41	324.30	-0.07	-38.48
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1CSCN1	REAL250004947893	0	29	-1.0	-44.17	261.64	-3.50	-47.67
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1CSC[NH2+]1	REAL250004947893	1	30	0.0	-40.00	266.08	-2.06	-42.06
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947894	0	35	0.0	-42.95	279.74	-1.30	-44.25
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947895	0	31	-1.0	-50.78	272.29	-7.56	-58.34
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947896	0	37	-1.0	-48.57	299.00	-1.97	-50.54
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947896	1	38	0.0	-53.51	302.45	-1.68	-55.19
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947897	0	40	-1.0	-49.64	311.12	-1.18	-50.82
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947897	1	41	0.0	-50.32	312.03	-1.00	-51.32
O=C([N-]S(=O)(=O)C1CCOC1)C1NOC2CCCC21	REAL250004947898	0	36	-1.0	-47.07	291.83	-2.12	-49.19
NC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCOC1	REAL250004947899	0	35	-1.0	-45.97	292.54	-4.23	-50.20
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCOC1	REAL250004947899	1	36	0.0	-47.05	294.79	-3.96	-51.01
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947900	0	40	0.0	-42.51	312.38	-1.40	-43.91
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947901	0	41	0.0	-57.83	323.39	0.36	-57.47
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004947902	0	38	0.0	-88.29	322.63	-0.23	-88.52
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947903	0	36	-1.0	-51.96	311.96	-2.92	-54.88
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947903	1	37	0.0	-55.74	315.58	-2.58	-58.32
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947904	0	33	-1.0	-43.86	292.02	-3.66	-47.52
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250004947905	0	41	0.0	-66.17	320.94	-0.92	-67.09
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947906	0	33	0.0	-39.34	271.23	-4.75	-44.09
O=C([N-]S(=O)(=O)C1CCOC1)C1C2NCCOC21	REAL250004947907	0	33	-1.0	-49.94	279.92	-4.34	-54.28
O=C([N-]S(=O)(=O)C1CCOC1)C1C2[NH2+]CCOC21	REAL250004947907	1	34	0.0	-58.85	283.15	-3.04	-61.89
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947908	0	35	0.0	-41.64	292.16	-4.22	-45.86
O=C([N-]S(=O)(=O)C1CCOC1)C1C2CCC[NH2+]C21	REAL250004947909	0	36	0.0	-50.18	279.37	-0.20	-50.38
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947910	0	37	0.0	-45.36	310.86	-2.50	-47.86
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947911	0	37	-1.0	-48.69	295.57	-2.05	-50.74
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947911	1	38	0.0	-52.50	297.63	-1.73	-54.23
CC1=NSC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1N	REAL250004947912	0	30	-1.0	-46.76	276.51	-2.88	-49.64
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947913	0	38	0.0	-55.24	297.92	-1.22	-56.46
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947914	0	34	0.0	-44.69	291.93	-4.45	-49.14
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947914	1	33	-1.0	-47.56	288.47	-4.84	-52.40
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947915	0	41	0.0	-60.18	311.48	-0.60	-60.78
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004947916	0	34	0.0	-76.88	296.14	-2.88	-79.76
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947917	0	30	-1.0	-42.14	272.42	-3.25	-45.39
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCOC1	REAL250004947918	0	39	0.0	-56.08	309.88	-2.82	-58.90
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947919	0	41	0.0	-57.14	323.01	0.31	-56.83
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947920	0	40	-1.0	-52.88	319.29	-1.36	-54.24
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947920	1	41	0.0	-53.62	321.75	-1.22	-54.84
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CCOC3)(C1)CO2	REAL250004947921	0	37	0.0	-72.94	307.41	-3.62	-76.56
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947922	0	35	-1.0	-43.70	295.59	-4.16	-47.86
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947922	1	36	0.0	-48.64	298.42	-3.90	-52.54
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947923	0	41	0.0	-57.51	310.72	-1.25	-58.76
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1CCOC1)C1CCC1	REAL250004947924	0	41	0.0	-54.28	321.17	-0.76	-55.04
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004947925	0	35	0.0	-61.58	295.49	-1.34	-62.92
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947926	0	36	0.0	-62.24	288.35	-3.31	-65.55
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947927	0	36	-1.0	-50.24	312.01	-2.05	-52.29
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947928	0	34	0.0	-66.31	280.24	-2.88	-69.19
O=C([N-]S(=O)(=O)C1CCOC1)C1C[NH2+]CC12CCC2	REAL250004947929	0	39	0.0	-51.89	308.55	-0.52	-52.41
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947930	0	38	0.0	-58.83	307.51	-0.26	-59.09
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947931	0	36	-1.0	-49.88	300.03	-2.17	-52.05
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947931	1	37	0.0	-46.02	303.12	-1.84	-47.86
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947932	0	36	-1.0	-49.15	311.39	-2.49	-51.64
NC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=CC=N1	REAL250004947933	0	30	-1.0	-51.84	270.63	-2.13	-53.97
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCOC2)CCOC1	REAL250004947934	0	39	0.0	-70.98	312.22	-3.52	-74.50
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2CCOC2)CCC[NH2+]1	REAL250004947935	0	41	0.0	-58.58	322.16	-0.19	-58.77
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC(OC)C1	REAL250004947936	0	39	0.0	-52.20	314.84	-2.13	-54.33
N[C@]1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC[C@H](O)C1	REAL250004947937	0	35	-1.0	-48.32	289.64	-5.94	-54.26
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC[C@H](O)C1	REAL250004947937	1	36	0.0	-50.52	292.85	-5.67	-56.19
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)[NH2+]C1	REAL250004947938	0	41	0.0	-38.49	317.59	-0.09	-38.58
CC1(C(N)C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004947939	0	34	-1.0	-50.82	286.10	-2.65	-53.47
O=C([N-]S(=O)(=O)C1CCOC1)C12COC(C[NH2+]1)C2	REAL250004947940	0	34	0.0	-48.50	281.61	-3.52	-52.02
O=C([N-]S(=O)(=O)C1CCOC1)C12COC(CN1)C2	REAL250004947940	1	33	-1.0	-48.42	278.64	-4.72	-53.14
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947941	0	35	0.0	-65.52	284.45	-2.37	-67.89
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947942	0	33	-1.0	-46.29	295.31	-2.09	-48.38
O=C([N-]S(=O)(=O)C1CCOC1)C1=CCC[NH2+]C1	REAL250004947943	0	33	0.0	-65.22	274.50	-1.28	-66.50
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947944	0	31	-1.0	-49.53	263.75	-6.72	-56.25
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947945	0	39	0.0	-42.00	295.56	-1.07	-43.07
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947946	0	31	-1.0	-49.53	263.75	-6.72	-56.25
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1CCC[NH2+]C1	REAL250004947947	0	35	0.0	-60.28	282.73	-1.38	-61.66
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)SC=C1	REAL250004947948	0	32	0.0	-46.50	286.10	-2.13	-48.63
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004947949	0	36	0.0	-67.56	300.80	-1.72	-69.28
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004947950	0	39	0.0	-59.64	313.14	-0.16	-59.80
O=C([N-]S(=O)(=O)C1CCOC1)C12CC(C[NH2+]1)CCC2	REAL250004947951	0	39	0.0	-45.44	299.43	-0.44	-45.88
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947952	0	39	0.0	-68.32	314.15	-1.55	-69.87
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=CO1	REAL250004947953	0	32	0.0	-52.97	280.45	-3.08	-56.05
NCC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=CO1	REAL250004947953	1	31	-1.0	-54.90	276.98	-3.48	-58.38
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004947954	0	39	0.0	-39.46	306.49	-0.21	-39.67
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947955	0	38	0.0	-60.49	303.66	-0.78	-61.27
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004947956	0	41	0.0	-70.18	314.92	-0.84	-71.02
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947957	0	39	0.0	-37.57	316.40	0.18	-37.39
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947958	0	32	-1.0	-47.72	281.88	-1.15	-48.87
NC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC(F)(F)C1	REAL250004947959	0	34	-1.0	-44.77	298.71	-2.24	-47.01
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC(F)(F)C1	REAL250004947959	1	35	0.0	-53.35	295.74	-1.84	-55.19
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947960	0	35	-1.0	-45.41	295.73	-4.17	-49.58
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947960	1	36	0.0	-48.63	298.52	-3.90	-52.53
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947961	0	38	-1.0	-46.47	314.27	-3.58	-50.05
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947961	1	39	0.0	-50.70	313.98	-3.11	-53.81
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947962	0	38	0.0	-41.79	292.99	-0.64	-42.43
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CCSC1	REAL250004947963	0	36	0.0	-43.27	297.91	-1.84	-45.11
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947964	0	38	0.0	-60.11	304.07	-0.78	-60.89
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947965	0	32	0.0	-73.15	286.10	-2.81	-75.96
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250004947966	0	35	0.0	-41.65	285.01	-1.59	-43.24
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250004947967	0	35	0.0	-42.47	289.20	-1.79	-44.26
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004947968	0	35	0.0	-42.09	291.49	-1.02	-43.11
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2CCOC2)C[NH2+]C1	REAL250004947969	0	36	0.0	-61.00	297.85	-1.45	-62.45
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947970	0	41	0.0	-61.26	318.53	-0.41	-61.67
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C[NH2+]1	REAL250004947971	0	38	0.0	-45.89	297.56	-0.73	-46.62
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCOC2)OC=C1	REAL250004947972	0	32	0.0	-48.49	278.29	-3.17	-51.66
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCOC2)[NH2+]C1	REAL250004947973	0	38	0.0	-44.39	296.64	-0.81	-45.20
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947974	0	34	0.0	-51.25	295.78	-3.21	-54.46
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947974	1	33	-1.0	-49.79	292.86	-3.50	-53.29
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947975	0	36	-1.0	-48.39	286.93	-2.58	-50.97
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947975	1	37	0.0	-48.18	289.26	-2.22	-50.40
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2(CCC2)C[NH2+]1	REAL250004947976	0	39	0.0	-40.32	311.92	-0.22	-40.54
O=C([N-]S(=O)(=O)C1CCOC1)C1(CF)CC[NH2+]C1	REAL250004947977	0	35	0.0	-57.12	288.79	-1.32	-58.44
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)[NH2+]C1	REAL250004947978	0	38	0.0	-44.18	296.61	-0.82	-45.00
NC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC(C(F)F)C1	REAL250004947979	0	34	-1.0	-42.82	297.59	-2.22	-45.04
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC(C(F)F)C1	REAL250004947979	1	35	0.0	-58.54	297.29	-1.99	-60.53
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947980	0	35	0.0	-66.09	296.33	-4.00	-70.09
O=C([N-]S(=O)(=O)C1CCOC1)C1[NH2+]CCC12CC2	REAL250004947981	0	36	0.0	-42.50	292.79	-0.55	-43.05
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004947982	0	41	0.0	-79.73	321.80	-0.95	-80.68
NC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCCCC1	REAL250004947983	0	40	-1.0	-46.16	303.97	-0.72	-46.88
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCCCC1	REAL250004947983	1	41	0.0	-48.74	298.46	-1.06	-49.80
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004947984	0	39	0.0	-43.18	302.31	-0.51	-43.69
NC1=CN(CC(=O)[N-]S(=O)(=O)C2CCOC2)N=C1	REAL250004947985	0	31	-1.0	-53.41	278.53	-3.17	-56.58
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004947986	0	36	0.0	-69.92	300.58	-1.70	-71.62
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947987	0	35	0.0	-65.92	292.01	-2.19	-68.11
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947988	0	38	0.0	-70.76	311.50	-1.38	-72.14
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004947989	0	35	0.0	-73.39	289.69	-2.17	-75.56
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004947990	0	35	0.0	-54.60	285.93	-2.36	-56.96
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947991	0	33	-1.0	-46.25	292.55	-3.52	-49.77
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947991	1	34	0.0	-38.84	293.26	-3.18	-42.02
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC12CCC2	REAL250004947992	0	39	0.0	-56.51	318.84	-0.99	-57.50
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)[NH2+]1	REAL250004947993	0	38	0.0	-39.11	304.20	-0.41	-39.52
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947994	0	39	0.0	-42.28	299.82	-0.54	-42.82
O=C([N-]S(=O)(=O)C1CCOC1)C12CC1CC[NH2+]CC2	REAL250004947995	0	39	0.0	-66.76	306.20	-0.10	-66.86
NC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCCCO1	REAL250004947996	0	38	-1.0	-50.37	308.93	-3.24	-53.61
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2(C1)CCC[NH2+]2	REAL250004947997	0	39	0.0	-64.55	313.60	-0.32	-64.87
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004947998	0	37	0.0	-62.66	299.49	-1.85	-64.51
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004947999	0	35	0.0	-65.65	290.51	-1.93	-67.58
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948000	0	34	0.0	-52.18	285.00	-1.46	-53.64
NC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC2CC21	REAL250004948001	0	38	-1.0	-49.30	305.79	-1.31	-50.61
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC2CC21	REAL250004948001	1	39	0.0	-52.70	306.77	-1.18	-53.88
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250004948002	0	38	0.0	-76.43	323.50	-0.43	-76.86
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948003	0	38	0.0	-66.26	303.96	-1.71	-67.97
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948004	0	34	-1.0	-49.15	289.46	-4.49	-53.64
CC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC[NH2+]C1	REAL250004948005	0	38	0.0	-55.86	302.72	-0.95	-56.81
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948006	0	38	0.0	-42.44	305.62	-0.87	-43.31
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948007	0	38	0.0	-40.99	305.12	-0.92	-41.91
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCO1	REAL250004948008	0	36	0.0	-50.96	292.59	-3.55	-54.51
NC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC=CC1	REAL250004948009	0	32	-1.0	-45.96	272.03	-2.61	-48.57
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC=CC1	REAL250004948009	1	33	0.0	-50.12	275.70	-2.38	-52.50
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948010	0	31	0.0	-65.47	269.54	-3.35	-68.82
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948011	0	40	0.0	-67.54	311.40	-1.26	-68.80
CC(C)(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCC[NH2+]1	REAL250004948012	0	41	0.0	-59.22	315.36	-0.10	-59.32
NC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCCC1	REAL250004948013	0	37	-1.0	-47.55	298.60	-1.70	-49.25
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCCC1	REAL250004948013	1	38	0.0	-47.59	303.09	-1.31	-48.90
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948014	0	40	-1.0	-50.95	325.80	-1.38	-52.33
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948014	1	41	0.0	-47.27	321.61	-0.87	-48.14
CC(N)(C(=O)[N-]S(=O)(=O)C1CCOC1)C(F)(F)F	REAL250004948015	0	30	-1.0	-44.17	272.46	-3.54	-47.71
O=C([N-]S(=O)(=O)C1CCOC1)C1(CF)CC[NH2+]CC1	REAL250004948016	0	38	0.0	-55.77	300.80	-0.69	-56.46
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2CCOC2)=N1	REAL250004948017	0	31	-1.0	-55.57	276.03	-3.43	-59.00
O=C([N-]S(=O)(=O)C1CCOC1)C1[NH2+]CCC12CCC2	REAL250004948018	0	39	0.0	-42.59	303.96	-0.03	-42.62
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC[C@@H]([NH3+])C1	REAL250004948019	0	38	0.0	-67.27	304.12	-1.87	-69.14
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948020	0	40	-1.0	-44.60	334.26	-2.92	-47.52
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948020	1	41	0.0	-46.35	335.39	-2.62	-48.97
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948021	0	37	-1.0	-44.56	313.98	-3.68	-48.24
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948021	1	38	0.0	-46.47	315.12	-3.37	-49.84
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948022	0	38	0.0	-42.18	305.62	-0.88	-43.06
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)CO1	REAL250004948023	0	36	0.0	-64.94	297.52	-3.93	-68.87
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948024	0	35	0.0	-51.76	297.80	-0.90	-52.66
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004948025	0	38	0.0	-64.75	300.51	-0.70	-65.45
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948026	0	39	-1.0	-43.65	311.37	-1.46	-45.11
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948026	1	40	0.0	-41.84	308.75	-1.42	-43.26
O=C([N-]S(=O)(=O)C1CCOC1)C1CNCC(F)(F)C1	REAL250004948027	0	34	-1.0	-44.97	291.85	-2.55	-47.52
O=C([N-]S(=O)(=O)C1CCOC1)C1CC(F)(F)CC[NH2+]1	REAL250004948028	0	35	0.0	-42.59	294.76	-1.06	-43.65
O=C([N-]S(=O)(=O)C1CCOC1)C1CC(F)(F)CCN1	REAL250004948028	1	34	-1.0	-44.71	291.71	-2.35	-47.06
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948029	0	38	0.0	-69.13	303.80	-1.74	-70.87
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948030	0	39	0.0	-76.46	315.75	-3.41	-79.87
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948031	0	34	-1.0	-50.56	297.50	-3.93	-54.49
O=C([N-]S(=O)(=O)C1CCOC1)C(F)C1CC[NH2+]CC1	REAL250004948032	0	38	0.0	-64.04	304.97	-0.64	-64.68
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2CCOC2)CC1	REAL250004948033	0	41	0.0	-78.17	313.90	-1.26	-79.43
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948034	0	37	-1.0	-50.87	310.70	-1.12	-51.99
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004948035	0	34	0.0	-81.00	296.51	-3.00	-84.00
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=NO1	REAL250004948036	0	30	-1.0	-51.38	274.55	-4.17	-55.55
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=NO1	REAL250004948036	1	31	0.0	-81.25	278.01	-3.76	-85.01
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948037	0	35	0.0	-60.61	286.69	-2.37	-62.98
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948038	0	41	0.0	-54.10	319.31	-0.85	-54.95
O=C([N-]S(=O)(=O)C1CCOC1)C1(C2CC2)CC[NH2+]C1	REAL250004948039	0	39	0.0	-62.18	308.77	-0.34	-62.52
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948040	0	39	0.0	-78.18	315.23	-2.45	-80.63
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948041	0	39	0.0	-41.66	295.18	-1.06	-42.72
O=C([N-]S(=O)(=O)C1CCOC1)C1[NH2+]CCC1C1CC1	REAL250004948042	0	39	0.0	-45.63	306.66	-0.14	-45.77
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948043	0	34	-1.0	-42.75	294.84	-2.70	-45.45
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCOC3)C[C@@H]12	REAL250004948044	0	33	0.0	-66.53	280.38	-2.23	-68.76
N#CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCNC1	REAL250004948045	0	35	-1.0	-45.81	295.98	-2.77	-48.58
N#CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC[NH2+]C1	REAL250004948045	1	36	0.0	-56.36	298.97	-1.47	-57.83
NOCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948046	0	31	-1.0	-48.18	272.81	-3.35	-51.53
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948047	0	39	0.0	-47.48	309.12	-2.46	-49.94
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2CCOC2)CO1	REAL250004948048	0	39	0.0	-73.29	316.60	-3.26	-76.55
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948049	0	40	0.0	-43.24	316.19	-1.36	-44.60
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004948050	0	36	0.0	-47.74	289.21	-2.17	-49.91
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004948050	1	35	-1.0	-49.95	287.50	-3.35	-53.30
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004948051	0	32	0.0	-67.78	282.26	-4.87	-72.65
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=NN1	REAL250004948051	1	32	0.0	-86.53	282.69	-4.84	-91.37
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250004948051	1	31	-1.0	-49.00	279.33	-5.26	-54.26
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004948052	0	38	0.0	-39.45	301.15	-0.40	-39.85
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004948053	0	39	0.0	-70.02	306.79	-0.54	-70.56
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948054	0	31	-1.0	-45.61	271.96	-5.46	-51.07
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948055	0	37	0.0	-41.23	291.44	-1.92	-43.15
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948056	0	37	0.0	-39.87	291.86	-1.88	-41.75
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCOC1	REAL250004948057	0	38	0.0	-39.46	301.12	-0.39	-39.85
CC12CC(C(=O)[N-]S(=O)(=O)C3CCOC3)(C1)[NH2+]C2	REAL250004948058	0	36	0.0	-47.38	296.21	-1.17	-48.55
NC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=NS1	REAL250004948059	0	30	-1.0	-47.53	281.97	-3.69	-51.22
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948060	0	40	0.0	-43.46	316.37	-1.27	-44.73
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCOC1	REAL250004948061	0	38	0.0	-51.17	300.79	-0.69	-51.86
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948062	0	31	-1.0	-50.28	266.72	-2.45	-52.73
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1CCOC1)C[NH2+]C2	REAL250004948063	0	36	0.0	-64.82	293.83	-0.86	-65.68
CC(C)(C(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC[NH2+]C1	REAL250004948064	0	39	0.0	-57.82	314.06	-0.53	-58.35
CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC[NH2+]C1	REAL250004948065	0	41	0.0	-44.11	308.32	0.41	-43.70
O=C([N-]S(=O)(=O)C1CCOC1)C1(C2CCC[NH2+]2)CC1	REAL250004948066	0	39	0.0	-59.93	311.50	0.47	-59.46
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948067	0	36	0.0	-43.60	283.79	-4.03	-47.63
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948068	0	34	0.0	-43.23	277.71	-2.54	-45.77
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948069	0	34	0.0	-42.70	277.71	-2.54	-45.24
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948070	0	35	0.0	-49.47	285.58	-2.34	-51.81
CC(C)(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC[NH2+]C1	REAL250004948071	0	41	0.0	-65.82	314.21	-0.59	-66.41
NC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC=CCC1	REAL250004948072	0	38	-1.0	-48.79	305.97	-1.26	-50.05
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC=CCC1	REAL250004948072	1	39	0.0	-49.42	308.31	-0.88	-50.30
NC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCSCC1	REAL250004948073	0	35	-1.0	-42.77	287.12	-0.97	-43.74
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCSCC1	REAL250004948073	1	36	0.0	-43.20	289.93	-0.68	-43.88
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3CCOC3)(C1)OC2	REAL250004948074	0	34	0.0	-73.99	286.52	-4.57	-78.56
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948075	0	34	-1.0	-47.80	302.41	-2.37	-50.17
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1F	REAL250004948076	0	31	-1.0	-56.53	278.46	-1.17	-57.70
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2(C1)CC[NH2+]C2	REAL250004948077	0	39	0.0	-71.48	313.22	-0.29	-71.77
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)S1	REAL250004948078	0	30	-1.0	-51.31	284.35	-4.35	-55.66
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)S1	REAL250004948078	1	31	0.0	-79.66	287.80	-3.95	-83.61
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948079	0	35	0.0	-70.57	300.59	-3.00	-73.57
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948079	1	34	-1.0	-50.98	297.12	-3.40	-54.38
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948080	0	43	0.0	-64.97	326.55	-1.20	-66.17
CCOCC(N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948081	0	34	-1.0	-45.00	292.77	-4.44	-49.44
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948082	0	34	-1.0	-53.06	297.12	-3.25	-56.31
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948082	1	34	-1.0	-48.76	298.33	-3.19	-51.95
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948083	0	33	-1.0	-46.57	280.48	-2.91	-49.48
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948083	1	34	0.0	-46.08	281.62	-2.62	-48.70
CC1(CC(=O)[N-]S(=O)(=O)C2CCOC2)CC[NH2+]C1	REAL250004948084	0	38	0.0	-53.36	298.70	-1.09	-54.45
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948085	0	34	0.0	-66.76	281.17	-2.78	-69.54
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=NO1	REAL250004948086	0	34	0.0	-84.34	299.52	-2.99	-87.33
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948087	0	35	0.0	-41.73	284.70	-1.73	-43.46
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCOC1)C1=CC=CN=C1	REAL250004948088	0	37	0.0	-43.26	310.77	-2.09	-45.35
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948089	0	36	0.0	-56.81	290.85	-2.07	-58.88
O=C([N-]S(=O)(=O)C1CCOC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004948090	0	36	0.0	-72.50	290.21	-1.00	-73.50
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)CO1	REAL250004948091	0	36	0.0	-66.78	296.38	-3.96	-70.74
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC([NH3+])CCO1	REAL250004948092	0	39	0.0	-73.23	308.67	-3.56	-76.79
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3CCOC3)C[C@H]12	REAL250004948093	0	39	0.0	-71.66	304.66	-1.09	-72.75
O=C([N-]S(=O)(=O)C1CCOC1)C1=CC[NH2+]CCC1	REAL250004948094	0	36	0.0	-70.73	289.37	-0.67	-71.40
O=C([N-]S(=O)(=O)C1CCOC1)C1CC[NH2+]C12CCC2	REAL250004948095	0	39	0.0	-54.60	306.42	-0.46	-55.06
CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC([NH3+])C1	REAL250004948096	0	35	0.0	-66.18	286.65	-2.44	-68.62
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948097	0	36	0.0	-68.25	299.20	-1.53	-69.78
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004948098	0	37	0.0	-56.72	294.58	-3.01	-59.73
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCOC2)O1	REAL250004948099	0	39	0.0	-63.64	310.01	-1.37	-65.01
O=C([N-]S(=O)(=O)C1CCOC1)C1=COC2=C1CNC2	REAL250004948100	0	32	-1.0	-53.00	283.04	-3.30	-56.30
O=C([N-]S(=O)(=O)C1CCOC1)C1=COC2=C1C[NH2+]C2	REAL250004948100	1	33	0.0	-68.99	286.55	-1.79	-70.78
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3CCOC3)C21	REAL250004948101	0	39	0.0	-62.97	311.56	-1.08	-64.05
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948102	0	38	0.0	-53.41	299.64	-1.05	-54.46
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2CCOC2)C[NH2+]1	REAL250004948103	0	39	0.0	-58.77	311.36	-1.47	-60.24
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2CCOC2)CN1	REAL250004948103	1	38	-1.0	-50.15	308.75	-2.67	-52.82
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250004948104	0	38	0.0	-64.08	307.90	-1.79	-65.87
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC=CC1	REAL250004948105	0	36	0.0	-54.39	290.12	-1.05	-55.44
O=C([N-]S(=O)(=O)C1CCOC1)C1CC2CC1C[NH2+]C2	REAL250004948106	0	39	0.0	-35.85	291.28	0.16	-35.69
O=C([N-]S(=O)(=O)C1CCOC1)C1CC[NH2+]C12CC2	REAL250004948107	0	36	0.0	-54.26	294.26	-0.93	-55.19
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948108	0	41	0.0	-63.68	319.49	-0.50	-64.18
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948109	0	35	0.0	-79.49	293.91	-2.22	-81.71
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948110	0	35	0.0	-67.81	294.98	-2.16	-69.97
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CCOC3)C[C@H]12	REAL250004948111	0	33	0.0	-77.53	279.46	-2.20	-79.73
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1CCOC1)C2	REAL250004948112	0	39	0.0	-50.98	304.99	-1.29	-52.27
NC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCCOC1	REAL250004948113	0	38	-1.0	-49.24	306.06	-3.24	-52.48
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CCCOC1	REAL250004948113	1	39	0.0	-48.30	309.16	-2.98	-51.28
O=C([N-]S(=O)(=O)C1CCOC1)C1C=CC[NH2+]C1	REAL250004948114	0	33	0.0	-56.97	274.43	-1.53	-58.50
NC1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC(F)(F)C1	REAL250004948115	0	31	-1.0	-41.27	276.19	-2.88	-44.15
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948116	0	35	-1.0	-45.17	289.35	-3.73	-48.90
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250004948116	1	36	0.0	-38.68	291.88	-2.47	-41.15
O=C([N-]S(=O)(=O)C1CCOC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004948117	0	36	0.0	-42.66	286.70	-0.90	-43.56
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948118	0	39	0.0	-43.14	308.56	-2.41	-45.55
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250004948119	0	39	0.0	-40.90	319.46	-2.03	-42.93
NC(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC2CC2C1	REAL250004948120	0	38	-1.0	-51.47	304.59	-1.05	-52.52
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC2CC2C1	REAL250004948120	1	39	0.0	-50.03	307.84	-0.53	-50.56
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=N1	REAL250004948121	0	35	0.0	-82.48	305.67	-3.17	-85.65
CC1CC(C(=O)[N-]S(=O)(=O)C2CCOC2)C[NH2+]1	REAL250004948122	0	35	0.0	-54.87	285.08	-1.45	-56.32
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948123	0	41	0.0	-58.17	328.11	-0.28	-58.45
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948124	0	34	-1.0	-54.95	292.58	-1.71	-56.66
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948124	1	35	0.0	-51.23	296.18	-1.40	-52.63
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948125	0	34	-1.0	-54.32	293.34	-1.76	-56.08
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948125	1	35	0.0	-50.36	296.83	-1.65	-52.01
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948126	0	35	0.0	-48.51	297.27	-1.27	-49.78
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948127	0	33	0.0	-45.13	283.32	-0.69	-45.82
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948128	0	35	0.0	-47.44	297.27	-1.27	-48.71
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)CC12	REAL250004948129	0	37	0.0	-82.74	306.94	-0.80	-83.54
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948130	0	36	0.0	-44.43	299.20	0.12	-44.31
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)[C@H]2C[C@H]21	REAL250004948131	0	34	0.0	-76.47	294.42	-1.26	-77.73
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC1	REAL250004948132	0	36	0.0	-49.40	296.94	-0.09	-49.49
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C12CCC1CC[NH2+]2	REAL250004948133	0	34	0.0	-51.68	286.53	-0.29	-51.97
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C(N)=N1	REAL250004948134	0	29	-1.0	-58.15	275.49	-1.97	-60.12
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C12CC(C1)C[NH2+]2	REAL250004948135	0	31	0.0	-51.12	273.62	-1.28	-52.40
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C12CCC(C[NH2+]1)C2	REAL250004948136	0	34	0.0	-49.37	288.65	-0.68	-50.05
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C12CC1C[NH2+]CCC2	REAL250004948137	0	37	0.0	-71.40	304.68	0.32	-71.08
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948138	0	32	-1.0	-54.92	290.17	-1.95	-56.87
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948138	1	33	0.0	-50.30	293.26	-1.62	-51.92
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948139	0	38	0.0	-48.62	318.77	-0.49	-49.11
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)S1	REAL250004948140	0	30	0.0	-87.15	290.79	-1.53	-88.68
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948141	0	38	0.0	-47.50	318.77	-0.49	-47.99
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948142	0	36	0.0	-64.99	305.59	0.08	-64.91
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948143	0	33	0.0	-61.68	278.41	-1.07	-62.75
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=CCC[NH2+]CC1	REAL250004948144	0	34	0.0	-78.16	287.45	-0.06	-78.22
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948145	0	32	0.0	-73.42	276.11	-2.29	-75.71
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948146	0	38	0.0	-72.39	306.49	-1.51	-73.90
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948147	0	39	0.0	-49.07	305.08	-0.93	-50.00
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948148	0	36	0.0	-64.15	299.10	-0.79	-64.94
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[NH2+]C1	REAL250004948149	0	37	0.0	-57.09	314.45	-1.68	-58.77
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948150	0	35	-1.0	-60.04	319.71	-1.22	-61.26
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948150	1	36	0.0	-61.08	322.80	-0.89	-61.97
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948151	0	30	0.0	-54.99	269.79	-2.38	-57.37
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948152	0	32	0.0	-66.37	271.39	-2.55	-68.92
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948153	0	31	0.0	-83.58	278.25	-1.92	-85.50
CN1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)NCC1=O	REAL250004948154	0	33	-1.0	-50.94	296.30	-4.09	-55.03
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948155	0	33	0.0	-50.62	285.09	-1.46	-52.08
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C(C)[NH3+]	REAL250004948156	0	38	0.0	-47.42	303.25	-0.42	-47.84
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948157	0	41	0.0	-48.53	313.19	-0.20	-48.73
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948158	0	32	-1.0	-52.74	300.17	-1.98	-54.72
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948158	1	33	0.0	-55.51	301.30	-1.67	-57.18
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948159	0	36	0.0	-72.91	298.90	-1.28	-74.19
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC12CCC[NH2+]C2	REAL250004948160	0	37	0.0	-54.78	310.88	0.40	-54.38
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC[NH2+]1	REAL250004948161	0	36	0.0	-48.77	297.13	0.24	-48.53
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948162	0	33	0.0	-65.25	287.54	-0.71	-65.96
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CO1	REAL250004948163	0	30	0.0	-82.44	283.19	-2.58	-85.02
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CO1	REAL250004948163	1	29	-1.0	-59.01	279.72	-2.98	-61.99
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948164	0	29	-1.0	-54.12	269.59	-2.43	-56.55
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948165	0	33	0.0	-74.73	288.65	-2.91	-77.64
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948166	0	33	0.0	-67.95	288.84	-1.60	-69.55
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)(C1)C2	REAL250004948167	0	34	0.0	-88.60	298.58	-1.15	-89.75
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC2(CCC2)C1	REAL250004948168	0	36	-1.0	-53.78	311.53	-0.83	-54.61
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC2(CCC2)C1	REAL250004948168	1	37	0.0	-50.26	310.97	-0.51	-50.77
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948169	0	35	0.0	-86.99	310.79	0.43	-86.56
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948170	0	41	0.0	-52.30	320.01	-0.66	-52.96
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948171	0	36	0.0	-63.02	299.18	-0.26	-63.28
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948172	0	33	0.0	-77.21	287.71	-1.71	-78.92
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C(F)C1CC[NH2+]C1	REAL250004948173	0	33	0.0	-58.24	287.52	-1.04	-59.28
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948174	0	34	0.0	-59.32	296.37	-3.54	-62.86
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948175	0	35	-1.0	-51.18	312.15	-3.27	-54.45
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948176	0	33	0.0	-42.18	278.36	-1.65	-43.83
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948177	0	36	0.0	-74.15	301.86	-1.25	-75.40
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948178	0	36	0.0	-53.82	291.00	-1.18	-55.00
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948179	0	36	0.0	-64.20	295.33	-1.42	-65.62
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948180	0	39	0.0	-51.74	308.10	-0.70	-52.44
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948181	0	36	0.0	-75.10	302.98	-1.17	-76.27
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[NH2+]1	REAL250004948182	0	36	0.0	-68.16	303.03	-0.24	-68.40
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948183	0	30	0.0	-63.67	266.56	-2.25	-65.92
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC2C=CC1[NH2+]C2	REAL250004948184	0	35	0.0	-64.44	293.49	-0.18	-64.62
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CCC(C2CC2)[NH2+]1	REAL250004948185	0	37	0.0	-45.15	315.34	0.71	-44.44
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1[NH2+]CC12CCCC2	REAL250004948186	0	37	0.0	-53.40	307.46	-0.31	-53.71
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948187	0	37	0.0	-54.56	314.21	-1.89	-56.45
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948188	0	34	0.0	-69.25	289.01	-2.17	-71.42
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004948189	0	31	0.0	-48.60	271.81	-0.71	-49.31
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948190	0	37	0.0	-77.51	316.09	0.44	-77.07
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004948191	0	35	0.0	-64.11	296.58	-2.35	-66.46
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCOC1	REAL250004948192	0	37	0.0	-56.56	300.57	-2.18	-58.74
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948193	0	31	0.0	-46.93	269.42	-2.43	-49.36
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948194	0	29	-1.0	-53.52	285.72	-2.20	-55.72
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)OC(C[NH3+])=C1	REAL250004948195	0	33	0.0	-85.56	300.00	-1.84	-87.40
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)OC(CN)=C1	REAL250004948195	1	32	-1.0	-59.28	296.54	-2.24	-61.52
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948196	0	33	0.0	-51.54	294.25	-2.40	-53.94
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948197	0	36	0.0	-58.12	316.03	0.54	-57.58
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948198	0	37	0.0	-64.74	313.26	0.35	-64.39
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)N=CO1	REAL250004948199	0	28	-1.0	-62.50	269.56	-6.44	-68.94
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)N=CO1	REAL250004948199	1	29	0.0	-62.88	273.02	-6.05	-68.93
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1(F)F	REAL250004948200	0	30	0.0	-64.66	278.78	-2.18	-66.84
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004948201	0	37	0.0	-62.67	303.73	0.00	-62.67
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948202	0	37	0.0	-63.47	318.07	0.23	-63.24
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948203	0	39	0.0	-74.20	309.95	-0.32	-74.52
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004948204	0	31	0.0	-47.21	265.19	-0.92	-48.13
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948205	0	36	0.0	-60.84	302.98	-0.30	-61.14
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004948206	0	34	0.0	-43.08	278.77	0.33	-42.75
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004948207	0	34	0.0	-64.81	281.31	-0.75	-65.56
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004948208	0	34	0.0	-50.42	288.12	-0.11	-50.53
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CCC[NH2+]1	REAL250004948209	0	30	0.0	-46.36	263.11	-1.53	-47.89
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC[NH2+]CC1	REAL250004948210	0	33	0.0	-71.02	281.25	-0.90	-71.92
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004948211	0	29	-1.0	-60.59	273.45	-0.77	-61.36
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=C1	REAL250004948212	0	29	-1.0	-61.24	273.32	-0.75	-61.99
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=C1	REAL250004948213	0	33	0.0	-92.38	299.17	-0.59	-92.97
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CCC[NH2+]C1	REAL250004948214	0	33	0.0	-64.35	281.90	-0.96	-65.31
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948215	0	31	-1.0	-52.33	273.06	-2.64	-54.97
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948215	1	32	0.0	-49.47	275.06	-2.01	-51.48
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948216	0	34	-1.0	-55.16	294.50	-2.01	-57.17
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948216	1	35	0.0	-49.09	297.60	-1.69	-50.78
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948217	0	32	0.0	-76.98	283.93	-2.15	-79.13
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948218	0	29	-1.0	-56.09	271.11	-7.12	-63.21
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948219	0	29	-1.0	-56.92	268.13	-0.42	-57.34
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948220	0	38	0.0	-45.87	315.56	0.10	-45.77
N[C@H](C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1=CC=CC=C1	REAL250004948221	0	32	-1.0	-54.18	293.06	-1.00	-55.18
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948222	0	38	0.0	-81.36	326.93	-0.59	-81.95
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948223	0	34	-1.0	-55.46	285.71	-1.82	-57.28
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC1	REAL250004948224	0	32	-1.0	-53.65	278.92	-2.08	-55.73
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC1	REAL250004948224	1	33	0.0	-53.31	282.84	-1.87	-55.18
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004948225	0	33	0.0	-83.17	299.18	-0.61	-83.78
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948226	0	35	0.0	-78.97	305.43	-1.37	-80.34
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=C1N	REAL250004948227	0	32	-1.0	-61.23	291.99	-0.05	-61.28
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CC=C1N	REAL250004948228	0	32	-1.0	-62.30	291.88	-0.04	-62.34
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=C1	REAL250004948229	0	32	-1.0	-56.99	295.84	-0.17	-57.16
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004948230	0	32	-1.0	-57.07	295.84	-0.19	-57.26
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948231	0	36	0.0	-69.95	298.92	-0.16	-70.11
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004948232	0	31	0.0	-48.25	272.34	-0.82	-49.07
CC(N)(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250004948233	0	32	-1.0	-56.10	281.87	-1.71	-57.81
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250004948233	1	33	0.0	-52.62	282.74	-1.35	-53.97
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948234	0	34	-1.0	-56.17	293.54	-1.95	-58.12
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948234	1	35	0.0	-49.58	295.63	-1.62	-51.20
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC[NH2+]C1	REAL250004948235	0	30	0.0	-60.86	262.37	-1.64	-62.50
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC12CC[NH2+]CC2	REAL250004948236	0	37	0.0	-67.67	309.44	0.41	-67.26
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948237	0	30	0.0	-71.48	278.35	-5.87	-77.35
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948237	1	29	-1.0	-52.11	275.05	-6.28	-58.39
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948238	0	35	0.0	-69.35	294.66	-3.01	-72.36
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948239	0	33	0.0	-46.92	293.70	0.05	-46.87
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948240	0	36	0.0	-64.71	295.34	-1.41	-66.12
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948241	0	33	0.0	-57.70	293.58	-0.24	-57.94
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948242	0	32	-1.0	-52.07	294.40	0.20	-51.87
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948243	0	32	0.0	-44.10	279.97	-1.04	-45.14
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948244	0	35	0.0	-57.14	301.53	-0.48	-57.62
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948245	0	30	0.0	-44.94	272.03	-0.80	-45.74
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[NH2+]CC1	REAL250004948246	0	37	0.0	-58.05	300.91	-2.13	-60.18
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1CCCC[NH2+]1	REAL250004948247	0	33	0.0	-45.57	281.21	-0.63	-46.20
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948248	0	32	-1.0	-52.59	302.55	-2.03	-54.62
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948248	1	33	0.0	-52.91	302.92	-1.68	-54.59
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948249	0	31	-1.0	-55.88	270.34	-2.61	-58.49
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948249	1	32	0.0	-50.30	273.39	-2.30	-52.60
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1CCC[NH2+]1	REAL250004948250	0	30	0.0	-47.16	264.28	-1.58	-48.74
N[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1=CC=CC=C1	REAL250004948251	0	32	-1.0	-56.86	293.09	-1.00	-57.86
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1CCCC[NH2+]1	REAL250004948252	0	33	0.0	-45.55	281.25	-0.63	-46.18
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948253	0	32	-1.0	-52.78	301.78	-1.99	-54.77
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948253	1	33	0.0	-54.08	302.91	-1.68	-55.76
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948254	0	31	-1.0	-55.82	269.94	-2.62	-58.44
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948254	1	32	0.0	-51.31	272.98	-2.31	-53.62
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948255	0	34	-1.0	-51.63	291.23	-1.63	-53.26
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948255	1	35	0.0	-50.98	292.30	-1.34	-52.32
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004948256	0	31	0.0	-75.74	274.99	-0.86	-76.60
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948257	0	33	0.0	-45.74	282.41	-0.62	-46.36
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948258	0	39	0.0	-73.83	321.34	0.52	-73.31
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1C[NH2+]CCO1	REAL250004948259	0	31	0.0	-67.14	274.09	-2.14	-69.28
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CNCCO1	REAL250004948259	1	30	-1.0	-57.27	270.91	-3.50	-60.77
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948260	0	30	0.0	-71.33	266.49	-2.47	-73.80
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948261	0	39	0.0	-76.42	322.12	0.48	-75.94
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948262	0	37	0.0	-75.12	315.48	-0.43	-75.55
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948263	0	31	-1.0	-55.10	277.36	-2.52	-57.62
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948263	1	32	0.0	-49.71	280.45	-2.19	-51.90
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CSCN1	REAL250004948264	0	27	-1.0	-53.21	262.33	-2.90	-56.11
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CSC[NH2+]1	REAL250004948264	1	28	0.0	-44.17	262.17	-1.64	-45.81
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948265	0	32	-1.0	-52.51	291.49	-4.20	-56.71
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948265	1	33	0.0	-51.88	292.62	-3.89	-55.77
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948266	0	34	-1.0	-51.74	300.81	-1.70	-53.44
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948266	1	35	0.0	-49.64	301.95	-1.41	-51.05
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1=CC=CC=C1	REAL250004948267	0	32	-1.0	-54.38	293.09	-0.99	-55.37
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948268	0	36	0.0	-71.85	298.91	-0.18	-72.03
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[NH2+]CC1	REAL250004948269	0	36	0.0	-59.40	295.74	-0.54	-59.94
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC[NH2+]C1	REAL250004948270	0	36	0.0	-50.25	294.95	-0.26	-50.51
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[NH2+]C1	REAL250004948271	0	33	0.0	-61.12	282.56	-1.22	-62.34
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[NH2+]C1	REAL250004948272	0	36	0.0	-54.12	297.15	0.05	-54.07
NC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CC=C1F	REAL250004948273	0	29	-1.0	-54.38	279.66	-0.72	-55.10
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948274	0	36	0.0	-82.27	302.62	-1.29	-83.56
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948275	0	36	0.0	-66.98	295.33	-1.40	-68.38
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948276	0	35	0.0	-46.82	289.91	-1.42	-48.24
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=N1	REAL250004948277	0	28	-1.0	-57.86	268.32	-1.69	-59.55
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004948278	0	29	-1.0	-53.30	262.73	-2.69	-55.99
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004948278	1	30	0.0	-52.35	264.67	-2.41	-54.76
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1COCCN1	REAL250004948279	0	30	-1.0	-52.98	270.18	-4.47	-57.45
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1COCC[NH2+]1	REAL250004948279	1	31	0.0	-45.44	272.40	-3.03	-48.47
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC[NH2+]1	REAL250004948280	0	33	0.0	-48.75	281.68	-0.91	-49.66
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948281	0	34	0.0	-45.46	290.28	-2.29	-47.75
O=C(CC1COCCN1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948281	1	33	-1.0	-53.44	287.23	-3.58	-57.02
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1COCCN1	REAL250004948282	0	30	-1.0	-53.31	269.41	-4.41	-57.72
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1COCC[NH2+]1	REAL250004948282	1	31	0.0	-45.39	272.39	-3.03	-48.42
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)S1	REAL250004948283	0	25	-1.0	-58.17	259.76	-2.62	-60.79
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948284	0	30	0.0	-67.54	274.74	-3.26	-70.80
NCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CS1	REAL250004948285	0	28	-1.0	-63.33	281.96	-4.14	-67.47
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CS1	REAL250004948285	1	29	0.0	-86.12	285.43	-3.74	-89.86
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948286	0	35	0.0	-68.22	296.54	-1.97	-70.19
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948287	0	28	-1.0	-53.02	278.57	-2.47	-55.49
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948288	0	32	0.0	-69.39	280.40	-2.21	-71.60
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)SC(N)=N1	REAL250004948289	0	28	-1.0	-57.96	276.83	-1.99	-59.95
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC[NH2+]1	REAL250004948290	0	37	0.0	-49.74	312.47	0.59	-49.15
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948291	0	33	-1.0	-64.91	296.50	-3.53	-68.44
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CCCCC[NH2+]1	REAL250004948292	0	36	0.0	-43.56	294.02	-0.28	-43.84
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948293	0	32	0.0	-64.42	273.00	-2.56	-66.98
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C(O)=C1	REAL250004948294	0	30	-1.0	-62.94	282.85	-2.26	-65.20
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004948295	0	30	0.0	-85.08	282.11	-2.52	-87.60
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004948295	1	29	-1.0	-58.58	278.65	-2.92	-61.50
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C12CCC(CC1)[NH2+]2	REAL250004948296	0	34	0.0	-48.63	288.65	-0.77	-49.40
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1(F)CC[NH2+]C1	REAL250004948297	0	30	0.0	-60.79	269.30	-1.71	-62.50
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948298	0	35	0.0	-65.04	294.99	-3.36	-68.40
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948299	0	37	0.0	-46.86	318.89	-1.22	-48.08
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250004948300	0	33	0.0	-47.24	283.07	-1.07	-48.31
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948301	0	29	-1.0	-51.22	275.82	-0.41	-51.63
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948302	0	29	-1.0	-50.72	270.79	-5.03	-55.75
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1C[NH2+]CC12CC2	REAL250004948303	0	34	0.0	-65.13	293.97	-0.58	-65.71
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948304	0	28	-1.0	-50.43	269.27	-2.83	-53.26
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948305	0	35	0.0	-74.25	287.38	-1.72	-75.97
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC12CC[NH2+]C2	REAL250004948306	0	34	0.0	-72.04	292.32	-0.24	-72.28
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C[NH2+]C1	REAL250004948307	0	30	0.0	-59.32	265.69	-2.00	-61.32
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948308	0	30	0.0	-66.40	272.60	-3.48	-69.88
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948309	0	28	0.0	-47.65	268.56	-1.06	-48.71
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948309	1	27	-1.0	-54.64	265.57	-2.44	-57.08
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1([NH2+]C2CC2)CCC1	REAL250004948310	0	37	0.0	-49.89	315.12	0.73	-49.16
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=N1	REAL250004948311	0	31	0.0	-73.82	290.28	-3.46	-77.28
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=N1	REAL250004948311	1	30	-1.0	-51.45	286.82	-3.86	-55.31
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948312	0	29	-1.0	-53.00	274.40	-1.88	-54.88
CN1N=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=C1N	REAL250004948313	0	29	-1.0	-65.01	276.83	-2.35	-67.36
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948314	0	32	-1.0	-59.73	290.22	-0.15	-59.88
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948315	0	41	0.0	-44.18	328.32	0.80	-43.38
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948316	0	37	0.0	-59.57	315.77	-1.97	-61.54
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948317	0	37	-1.0	-55.66	312.94	-1.37	-57.03
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948317	1	38	0.0	-49.07	315.83	-1.03	-50.10
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948318	0	35	0.0	-45.33	302.09	-0.12	-45.45
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004948319	0	33	0.0	-50.12	280.56	-0.69	-50.81
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948320	0	32	0.0	-44.78	279.69	-1.06	-45.84
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948321	0	35	0.0	-44.45	301.19	-0.30	-44.75
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948322	0	33	0.0	-43.61	288.91	-0.28	-43.89
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1=CSC=N1	REAL250004948323	0	28	-1.0	-60.72	280.71	-4.08	-64.80
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948324	0	34	0.0	-75.01	293.19	-1.56	-76.57
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948325	0	36	0.0	-62.44	298.38	-0.35	-62.79
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)N=N1	REAL250004948326	0	32	0.0	-91.58	298.73	-4.23	-95.81
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948327	0	33	0.0	-69.81	283.45	-0.92	-70.73
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1C[NH2+]CCO1	REAL250004948328	0	31	0.0	-68.75	273.31	-2.08	-70.83
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1CNCCO1	REAL250004948328	1	30	-1.0	-57.28	270.91	-3.49	-60.77
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=N1	REAL250004948329	0	28	-1.0	-63.07	269.36	-1.80	-64.87
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004948330	0	33	0.0	-51.07	282.13	-1.72	-52.79
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C[NH2+]CCO1	REAL250004948331	0	34	0.0	-50.84	287.32	-2.42	-53.26
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CNCCO1	REAL250004948331	1	33	-1.0	-53.29	284.24	-3.80	-57.09
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948332	0	32	-1.0	-51.76	289.17	-1.72	-53.48
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948332	1	33	0.0	-49.84	289.61	-1.35	-51.19
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948333	0	36	0.0	-71.38	305.88	-0.19	-71.57
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=N1	REAL250004948334	0	27	-1.0	-60.99	264.07	-3.65	-64.64
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948335	0	35	-1.0	-51.55	313.63	-1.14	-52.69
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948335	1	36	0.0	-50.23	314.76	-0.84	-51.07
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1C[NH2+]CCO1	REAL250004948336	0	31	0.0	-67.37	273.31	-2.08	-69.45
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1CNCCO1	REAL250004948336	1	30	-1.0	-57.35	270.12	-3.44	-60.79
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948337	0	38	0.0	-45.85	306.60	-1.07	-46.92
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC1	REAL250004948338	0	36	0.0	-54.50	296.80	-0.50	-55.00
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCC1	REAL250004948339	0	32	-1.0	-52.40	283.52	-1.93	-54.33
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCC1	REAL250004948339	1	33	0.0	-51.93	286.06	-1.58	-53.51
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948340	0	32	0.0	-61.38	280.07	-1.17	-62.55
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948341	0	32	-1.0	-55.22	292.46	-0.08	-55.30
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948342	0	32	0.0	-47.74	274.26	-1.21	-48.95
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948343	0	30	0.0	-70.08	265.91	-2.52	-72.60
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC[NH2+]1	REAL250004948344	0	36	0.0	-50.97	293.99	-0.10	-51.07
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948345	0	32	0.0	-68.40	273.84	-2.38	-70.78
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)N=C1	REAL250004948346	0	28	-1.0	-64.63	269.22	-2.65	-67.28
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948347	0	33	0.0	-49.69	290.63	-0.49	-50.18
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CCC[NH2+]CC1	REAL250004948348	0	36	0.0	-74.14	293.27	-0.49	-74.63
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948349	0	36	0.0	-45.41	303.32	-0.15	-45.56
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CCCC[NH2+]C1	REAL250004948350	0	36	0.0	-61.16	292.27	-0.36	-61.52
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CC=N1	REAL250004948351	0	32	0.0	-74.06	295.28	-2.50	-76.56
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CC=N1	REAL250004948351	1	31	-1.0	-54.89	291.82	-2.91	-57.80
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948352	0	35	0.0	-71.75	305.67	-0.27	-72.02
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)N=C1	REAL250004948353	0	31	-1.0	-62.68	289.33	-1.80	-64.48
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004948354	0	32	-1.0	-60.83	293.36	0.16	-60.67
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948355	0	37	-1.0	-51.90	318.38	-1.20	-53.10
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948355	1	38	0.0	-49.90	319.52	-0.89	-50.79
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948356	0	36	0.0	-69.54	303.39	-1.23	-70.77
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC2CCC1[NH2+]C2	REAL250004948357	0	37	0.0	-44.40	298.68	0.22	-44.18
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948358	0	38	0.0	-45.73	305.83	-1.04	-46.77
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948359	0	39	0.0	-45.53	322.78	0.42	-45.11
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1CSCN1	REAL250004948360	0	27	-1.0	-49.00	260.47	-3.08	-52.08
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1CSC[NH2+]1	REAL250004948360	1	28	0.0	-44.60	262.21	-1.65	-46.25
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948361	0	33	0.0	-48.93	278.15	-0.82	-49.75
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948362	0	29	-1.0	-55.46	270.35	-7.08	-62.54
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948363	0	35	-1.0	-54.11	299.54	-1.44	-55.55
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948363	1	36	0.0	-53.96	301.90	-1.15	-55.11
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948364	0	38	-1.0	-57.98	310.13	-0.76	-58.74
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948364	1	39	0.0	-54.11	310.61	-0.48	-54.59
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1NOC2CCCC21	REAL250004948365	0	34	-1.0	-54.80	290.92	-1.67	-56.47
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCOC1	REAL250004948366	0	33	-1.0	-54.67	287.81	-3.79	-58.46
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCOC1	REAL250004948366	1	34	0.0	-57.36	286.77	-3.35	-60.71
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948367	0	38	0.0	-47.03	310.44	-0.89	-47.92
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948368	0	39	0.0	-63.96	321.40	0.79	-63.17
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948369	0	31	-1.0	-51.78	290.61	-3.17	-54.95
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC1	REAL250004948370	0	39	0.0	-70.22	318.99	-0.43	-70.65
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948371	0	31	0.0	-46.30	269.38	-4.25	-50.55
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1C2NCCOC21	REAL250004948372	0	31	-1.0	-55.98	269.93	-3.71	-59.69
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1C2[NH2+]CCOC21	REAL250004948372	1	32	0.0	-55.68	272.80	-2.39	-58.07
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948373	0	33	0.0	-45.94	290.22	-3.71	-49.65
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1C2CCC[NH2+]C21	REAL250004948374	0	34	0.0	-64.52	290.01	-0.15	-64.67
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250004948375	0	29	-1.0	-52.59	268.69	-2.55	-55.14
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250004948375	1	30	0.0	-52.57	266.50	-2.23	-54.80
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948376	0	35	-1.0	-57.45	294.15	-1.54	-58.99
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948376	1	36	0.0	-56.08	296.22	-1.21	-57.29
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1N	REAL250004948377	0	28	-1.0	-54.91	275.10	-2.38	-57.29
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948378	0	36	0.0	-63.08	298.41	-0.77	-63.85
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948379	0	32	0.0	-47.82	290.77	-4.02	-51.84
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948379	1	31	-1.0	-47.69	287.30	-4.41	-52.10
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948380	0	39	0.0	-65.17	306.26	-0.08	-65.25
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004948381	0	32	0.0	-82.12	294.19	-2.42	-84.54
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948382	0	28	-1.0	-47.54	274.53	-2.69	-50.23
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCOC1	REAL250004948383	0	37	0.0	-56.84	307.91	-2.41	-59.25
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948384	0	39	0.0	-62.89	322.18	0.74	-62.15
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948385	0	38	-1.0	-54.20	317.22	-0.96	-55.16
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948385	1	39	0.0	-53.65	320.58	-0.76	-54.41
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)(C1)CO2	REAL250004948386	0	35	0.0	-79.30	306.34	-3.20	-82.50
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948387	0	33	-1.0	-55.08	296.19	-3.73	-58.81
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948388	0	39	0.0	-64.90	309.05	-0.69	-65.59
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCC1	REAL250004948389	0	39	0.0	-59.59	319.08	-0.19	-59.78
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948390	0	34	0.0	-66.02	287.44	-2.73	-68.75
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948391	0	32	0.0	-73.23	279.61	-2.43	-75.66
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1C[NH2+]CC12CCC2	REAL250004948392	0	37	0.0	-66.47	306.97	-0.11	-66.58
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948393	0	36	0.0	-64.93	305.58	0.15	-64.78
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948394	0	30	0.0	-51.26	268.74	-0.98	-52.24
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948395	0	34	-1.0	-55.07	298.09	-1.69	-56.76
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948395	1	35	0.0	-50.02	301.18	-1.36	-51.38
NC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=CC=N1	REAL250004948396	0	28	-1.0	-56.12	269.46	-1.72	-57.84
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCOC1	REAL250004948397	0	37	0.0	-67.99	312.25	-2.96	-70.95
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC[NH2+]1	REAL250004948398	0	39	0.0	-63.28	320.23	0.29	-62.99
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC(OC)C1	REAL250004948399	0	37	0.0	-41.83	311.66	-1.35	-43.18
N[C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[C@H](O)C1	REAL250004948400	0	33	-1.0	-57.96	288.60	-5.38	-63.34
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[C@H](O)C1	REAL250004948400	1	34	0.0	-52.59	293.02	-5.15	-57.74
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)[NH2+]C1	REAL250004948401	0	39	0.0	-44.99	316.00	0.38	-44.61
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948402	0	32	-1.0	-51.85	279.93	-1.57	-53.42
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C12COC(C[NH2+]1)C2	REAL250004948403	0	32	0.0	-47.74	280.40	-3.09	-50.83
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C12COC(CN1)C2	REAL250004948403	1	31	-1.0	-54.80	276.34	-4.25	-59.05
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948404	0	33	0.0	-73.12	282.85	-1.89	-75.01
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=CC[NH2+]C1	REAL250004948405	0	28	0.0	-70.47	257.38	-1.76	-72.23
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948406	0	31	-1.0	-52.79	288.79	-1.21	-54.00
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=CCC[NH2+]C1	REAL250004948407	0	31	0.0	-69.37	272.57	-0.86	-70.23
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948408	0	29	-1.0	-51.39	271.13	-2.74	-54.13
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948408	1	30	0.0	-49.81	271.41	-2.36	-52.17
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948409	0	29	-1.0	-59.37	264.97	-6.46	-65.83
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948410	0	37	0.0	-85.16	301.29	-0.71	-85.87
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948411	0	29	-1.0	-59.37	264.97	-6.46	-65.83
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1CCC[NH2+]C1	REAL250004948412	0	33	0.0	-63.35	281.26	-0.93	-64.28
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)SC=C1	REAL250004948413	0	30	0.0	-51.99	284.16	-1.60	-53.59
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948414	0	34	0.0	-74.85	298.71	-1.14	-75.99
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004948415	0	37	0.0	-69.34	312.07	0.38	-68.96
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C12CC(C[NH2+]1)CCC2	REAL250004948416	0	37	0.0	-48.94	298.80	-0.00	-48.94
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948417	0	37	0.0	-74.67	312.57	-0.97	-75.64
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=CO1	REAL250004948418	0	30	0.0	-58.41	278.52	-2.58	-60.99
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=CO1	REAL250004948418	1	29	-1.0	-56.25	275.05	-2.98	-59.23
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004948419	0	37	0.0	-45.90	305.14	0.31	-45.59
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948420	0	36	0.0	-50.91	295.78	-0.35	-51.26
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948421	0	39	0.0	-77.42	313.07	-0.34	-77.76
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948422	0	37	0.0	-44.11	314.55	0.67	-43.44
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948423	0	30	-1.0	-52.13	280.70	-0.67	-52.80
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948424	0	33	-1.0	-53.34	295.28	-3.55	-56.89
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948425	0	36	-1.0	-52.23	308.59	-2.77	-55.00
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948425	1	37	0.0	-51.75	311.44	-2.73	-54.48
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948426	0	36	0.0	-48.91	291.40	-0.09	-49.00
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948427	0	36	0.0	-64.71	301.95	-0.31	-65.02
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948428	0	30	0.0	-79.72	285.46	-2.36	-82.08
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250004948429	0	33	0.0	-46.20	283.08	-1.07	-47.27
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250004948430	0	33	0.0	-46.07	288.02	-1.33	-47.40
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948431	0	33	0.0	-47.18	289.29	-0.50	-47.68
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C[NH2+]C1	REAL250004948432	0	34	0.0	-65.99	295.92	-0.93	-66.92
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948433	0	39	0.0	-65.76	316.59	0.10	-65.66
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C[NH2+]1	REAL250004948434	0	36	0.0	-48.83	296.07	-0.05	-48.88
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)OC=C1	REAL250004948435	0	30	0.0	-55.91	276.89	-2.65	-58.56
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)[NH2+]C1	REAL250004948436	0	36	0.0	-45.55	302.55	-0.12	-45.67
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948437	0	32	0.0	-57.24	294.39	-2.69	-59.93
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948437	1	31	-1.0	-53.69	291.09	-3.01	-56.70
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948438	0	34	-1.0	-52.81	287.46	-2.05	-54.86
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948438	1	35	0.0	-49.82	288.65	-1.77	-51.59
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC2(CCC2)C[NH2+]1	REAL250004948439	0	37	0.0	-45.53	311.01	0.20	-45.33
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1(CF)CC[NH2+]C1	REAL250004948440	0	33	0.0	-48.62	287.49	-1.13	-49.75
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)[NH2+]C1	REAL250004948441	0	36	0.0	-50.49	295.01	-0.29	-50.78
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948442	0	33	0.0	-72.53	295.69	-3.55	-76.08
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1[NH2+]CCC12CC2	REAL250004948443	0	34	0.0	-48.49	291.13	-0.06	-48.55
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948444	0	39	0.0	-86.58	320.89	-0.53	-87.11
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCCCC1	REAL250004948445	0	38	-1.0	-53.33	303.12	-0.30	-53.63
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCCCC1	REAL250004948445	1	39	0.0	-53.07	296.73	-0.41	-53.48
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004948446	0	37	0.0	-51.57	300.38	0.02	-51.55
NC1=CN(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)N=C1	REAL250004948447	0	29	-1.0	-59.73	276.59	-2.75	-62.48
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948448	0	34	0.0	-73.81	298.64	-1.09	-74.90
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948449	0	33	0.0	-70.96	291.37	-1.75	-72.71
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948450	0	36	0.0	-78.82	309.53	-0.93	-79.75
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948451	0	33	0.0	-74.64	287.31	-1.78	-76.42
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004948452	0	33	0.0	-55.74	283.26	-2.01	-57.75
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948453	0	31	-1.0	-50.20	288.13	-3.06	-53.26
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC12CCC2	REAL250004948454	0	37	0.0	-57.31	318.96	-0.48	-57.79
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)[NH2+]1	REAL250004948455	0	36	0.0	-43.08	302.23	0.06	-43.02
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948456	0	37	0.0	-42.90	297.66	-0.13	-43.03
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C12CC1CC[NH2+]CC2	REAL250004948457	0	37	0.0	-71.35	305.50	0.33	-71.02
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCCCO1	REAL250004948458	0	36	-1.0	-59.13	307.53	-2.76	-61.89
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC2(C1)CCC[NH2+]2	REAL250004948459	0	37	0.0	-41.47	304.35	0.57	-40.90
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948460	0	35	0.0	-68.19	298.86	-1.40	-69.59
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948461	0	33	0.0	-69.39	288.57	-1.46	-70.85
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948462	0	32	0.0	-58.12	284.36	-1.01	-59.13
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC2CC21	REAL250004948463	0	36	-1.0	-57.86	302.23	-0.78	-58.64
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC2CC21	REAL250004948463	1	37	0.0	-53.63	304.85	-0.70	-54.33
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948464	0	36	0.0	-74.15	301.86	-1.25	-75.40
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948465	0	32	-1.0	-54.21	288.28	-4.06	-58.27
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC[NH2+]C1	REAL250004948466	0	36	0.0	-60.65	300.78	-0.43	-61.08
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948467	0	36	0.0	-46.38	304.27	-0.52	-46.90
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948468	0	36	0.0	-46.73	303.65	-0.37	-47.10
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCO1	REAL250004948469	0	34	0.0	-50.89	291.40	-3.13	-54.02
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC=CC1	REAL250004948470	0	30	-1.0	-53.27	271.47	-2.20	-55.47
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC=CC1	REAL250004948470	1	31	0.0	-52.33	274.13	-1.89	-54.22
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948471	0	29	0.0	-71.55	268.90	-2.90	-74.45
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948472	0	38	0.0	-60.89	312.01	-0.56	-61.45
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCC[NH2+]1	REAL250004948473	0	39	0.0	-63.20	313.90	0.35	-62.85
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCCC1	REAL250004948474	0	35	-1.0	-53.11	296.52	-1.27	-54.38
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCCC1	REAL250004948474	1	36	0.0	-53.48	296.49	-0.83	-54.31
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948475	0	38	-1.0	-56.21	324.75	-0.89	-57.10
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948475	1	39	0.0	-52.31	326.36	-0.47	-52.78
CC(N)(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C(F)(F)F	REAL250004948476	0	28	-1.0	-49.07	271.82	-3.04	-52.11
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=N1	REAL250004948477	0	29	-1.0	-64.50	274.63	-2.92	-67.42
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1[NH2+]CCC12CCC2	REAL250004948478	0	37	0.0	-48.83	305.82	0.34	-48.49
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[C@@H]([NH3+])C1	REAL250004948479	0	36	0.0	-72.60	302.17	-1.39	-73.99
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948480	0	35	-1.0	-52.79	313.34	-3.23	-56.02
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948480	1	36	0.0	-51.96	314.48	-2.92	-54.88
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948481	0	36	0.0	-45.68	304.44	-0.44	-46.12
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CO1	REAL250004948482	0	34	0.0	-72.30	295.46	-3.46	-75.76
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948483	0	33	0.0	-57.64	297.16	-0.45	-58.09
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948484	0	36	0.0	-72.13	298.89	-0.17	-72.30
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948485	0	37	-1.0	-51.81	310.72	-1.01	-52.82
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948485	1	38	0.0	-47.50	308.74	-0.98	-48.48
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948486	0	36	0.0	-74.63	301.85	-1.25	-75.88
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948487	0	37	0.0	-81.84	311.65	-1.80	-83.64
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948488	0	32	-1.0	-55.15	295.56	-3.46	-58.61
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC1	REAL250004948489	0	39	0.0	-82.20	312.24	-0.85	-83.05
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948490	0	35	-1.0	-55.43	305.98	-0.09	-55.52
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004948491	0	32	0.0	-89.44	295.11	-2.52	-91.96
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=NO1	REAL250004948492	0	28	-1.0	-59.90	273.14	-3.69	-63.59
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=NO1	REAL250004948492	1	29	0.0	-88.91	276.60	-3.29	-92.20
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948493	0	33	0.0	-62.39	282.70	-1.90	-64.29
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948494	0	39	0.0	-54.00	317.69	-0.35	-54.35
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1(C2CC2)CC[NH2+]C1	REAL250004948495	0	37	0.0	-60.78	304.97	0.40	-60.38
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948496	0	37	0.0	-85.27	313.83	-1.88	-87.15
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948497	0	37	0.0	-47.94	293.79	-0.56	-48.50
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1[NH2+]CCC1C1CC1	REAL250004948498	0	37	0.0	-50.69	311.22	0.40	-50.29
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948499	0	32	-1.0	-51.01	294.20	-2.25	-53.26
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)C[C@@H]12	REAL250004948500	0	31	0.0	-72.87	278.81	-1.79	-74.66
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCNC1	REAL250004948501	0	33	-1.0	-52.53	296.01	-2.21	-54.74
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC[NH2+]C1	REAL250004948501	1	34	0.0	-60.61	297.04	-1.00	-61.61
NOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948502	0	29	-1.0	-55.59	272.17	-2.90	-58.49
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948503	0	37	0.0	-53.60	307.41	-1.95	-55.55
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CO1	REAL250004948504	0	37	0.0	-77.83	314.65	-2.76	-80.59
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948505	0	38	0.0	-48.53	314.42	-0.75	-49.28
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004948506	0	34	0.0	-50.92	287.59	-1.53	-52.45
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004948506	1	33	-1.0	-52.92	284.52	-2.87	-55.79
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004948507	0	30	0.0	-74.23	280.86	-4.41	-78.64
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=NN1	REAL250004948507	1	30	0.0	-91.81	280.76	-4.39	-96.20
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1	REAL250004948507	1	29	-1.0	-52.68	277.39	-4.81	-57.49
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948508	0	36	0.0	-44.48	299.21	0.11	-44.37
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004948509	0	37	0.0	-73.77	305.02	-0.04	-73.81
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948510	0	29	-1.0	-50.74	270.79	-5.03	-55.77
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948511	0	35	0.0	-47.03	292.43	-1.53	-48.56
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948512	0	35	0.0	-46.87	289.92	-1.43	-48.30
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948513	0	36	0.0	-43.38	299.19	0.12	-43.26
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)(C1)[NH2+]C2	REAL250004948514	0	34	0.0	-49.99	295.39	-0.77	-50.76
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1=CC=NS1	REAL250004948515	0	28	-1.0	-52.40	280.03	-3.22	-55.62
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948516	0	38	0.0	-50.03	314.30	-0.90	-50.93
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948517	0	36	0.0	-72.18	298.91	-0.17	-72.35
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948518	0	29	-1.0	-57.65	266.08	-1.89	-59.54
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C[NH2+]C2	REAL250004948519	0	34	0.0	-70.14	292.47	-0.44	-70.58
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1=CC[NH2+]C1	REAL250004948520	0	37	0.0	-63.36	312.12	-0.03	-63.39
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC[NH2+]C1	REAL250004948521	0	39	0.0	-49.04	307.10	0.94	-48.10
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1(C2CCC[NH2+]2)CC1	REAL250004948522	0	37	0.0	-66.82	310.51	0.93	-65.89
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948523	0	34	0.0	-49.69	282.20	-3.47	-53.16
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948524	0	32	0.0	-48.32	275.77	-2.03	-50.35
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948525	0	32	0.0	-47.24	275.77	-2.03	-49.27
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948526	0	33	0.0	-60.99	282.66	-1.89	-62.88
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC[NH2+]C1	REAL250004948527	0	39	0.0	-72.88	313.57	-0.13	-73.01
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC=CCC1	REAL250004948528	0	36	-1.0	-53.89	306.08	-0.76	-54.65
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC=CCC1	REAL250004948528	1	37	0.0	-51.28	308.82	-0.23	-51.51
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)(C1)OC2	REAL250004948529	0	32	0.0	-80.20	285.67	-4.13	-84.33
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948530	0	32	-1.0	-52.76	300.46	-1.90	-54.66
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=C1F	REAL250004948531	0	29	-1.0	-64.31	277.06	-0.66	-64.97
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC2(C1)CC[NH2+]C2	REAL250004948532	0	37	0.0	-75.39	311.29	0.19	-75.20
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)S1	REAL250004948533	0	28	-1.0	-56.41	282.40	-3.90	-60.31
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)S1	REAL250004948533	1	29	0.0	-82.53	285.87	-3.49	-86.02
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948534	0	33	0.0	-73.62	299.42	-2.59	-76.21
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948534	1	32	-1.0	-54.10	295.95	-3.00	-57.10
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948535	0	41	0.0	-55.24	328.49	-0.75	-55.99
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948536	0	32	-1.0	-50.98	292.64	-4.05	-55.03
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948537	0	32	-1.0	-61.62	295.71	-2.77	-64.39
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948537	1	32	-1.0	-55.47	293.93	-2.79	-58.26
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948538	0	31	-1.0	-55.03	277.36	-2.52	-57.55
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948538	1	32	0.0	-50.05	279.68	-2.15	-52.20
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC[NH2+]C1	REAL250004948539	0	36	0.0	-61.18	297.29	-0.54	-61.72
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948540	0	32	0.0	-72.50	280.54	-2.29	-74.79
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)=NO1	REAL250004948541	0	32	0.0	-92.53	298.12	-2.52	-95.05
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948542	0	33	0.0	-49.29	282.80	-0.95	-50.24
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948543	0	34	0.0	-61.66	289.19	-1.56	-63.22
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004948544	0	34	0.0	-73.26	288.32	-0.54	-73.80
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CO1	REAL250004948545	0	34	0.0	-72.92	294.43	-3.54	-76.46
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC([NH3+])CCO1	REAL250004948546	0	37	0.0	-65.73	307.36	-2.89	-68.62
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)C[C@H]12	REAL250004948547	0	37	0.0	-78.73	302.57	-0.63	-79.36
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=CC[NH2+]CCC1	REAL250004948548	0	34	0.0	-75.33	287.45	-0.19	-75.52
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC[NH2+]C12CCC2	REAL250004948549	0	37	0.0	-61.74	307.57	-0.07	-61.81
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC([NH3+])C1	REAL250004948550	0	33	0.0	-71.61	286.50	-2.00	-73.61
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948551	0	34	0.0	-76.44	297.61	-1.04	-77.48
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004948552	0	35	0.0	-57.52	292.30	-2.59	-60.11
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)O1	REAL250004948553	0	37	0.0	-67.21	309.09	-0.83	-68.04
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=COC2=C1CNC2	REAL250004948554	0	30	-1.0	-60.24	281.63	-2.82	-63.06
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1=COC2=C1C[NH2+]C2	REAL250004948554	1	31	0.0	-76.06	285.14	-1.31	-77.37
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)C21	REAL250004948555	0	37	0.0	-70.93	310.15	-0.58	-71.51
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948556	0	36	0.0	-59.99	297.97	-0.53	-60.52
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C[NH2+]1	REAL250004948557	0	37	0.0	-62.29	310.53	-0.92	-63.21
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CN1	REAL250004948557	1	36	-1.0	-57.65	307.84	-2.13	-59.78
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250004948558	0	36	0.0	-67.65	304.87	-1.45	-69.10
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC=CC1	REAL250004948559	0	34	0.0	-53.17	289.28	-0.62	-53.79
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC2CC1C[NH2+]C2	REAL250004948560	0	37	0.0	-75.50	298.62	0.14	-75.36
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1CC[NH2+]C12CC2	REAL250004948561	0	34	0.0	-61.21	292.66	-0.46	-61.67
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948562	0	39	0.0	-58.87	319.95	0.08	-58.79
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948563	0	33	0.0	-82.91	292.03	-1.72	-84.63
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948564	0	33	0.0	-74.41	293.00	-1.68	-76.09
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC=N3)C[C@H]12	REAL250004948565	0	31	0.0	-82.06	277.53	-1.75	-83.81
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C2	REAL250004948566	0	37	0.0	-58.14	303.40	-0.81	-58.95
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCCOC1	REAL250004948567	0	36	-1.0	-57.79	302.46	-3.11	-60.90
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CCCOC1	REAL250004948567	1	37	0.0	-51.32	307.98	-2.55	-53.87
O=C([N-]S(=O)(=O)C1=CC=CC=N1)C1C=CC[NH2+]C1	REAL250004948568	0	31	0.0	-63.66	273.51	-1.11	-64.77
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC(F)(F)C1	REAL250004948569	0	29	-1.0	-48.35	274.59	-2.41	-50.76
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948570	0	33	-1.0	-52.44	287.26	-3.44	-55.88
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250004948570	1	34	0.0	-45.34	289.67	-2.06	-47.40
O=C([N-]S(=O)(=O)C1=CC=CC=N1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004948571	0	34	0.0	-47.07	285.24	-0.41	-47.48
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948572	0	37	0.0	-49.28	307.66	-1.94	-51.22
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250004948573	0	37	0.0	-47.47	317.79	-1.53	-49.00
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC2CC2C1	REAL250004948574	0	36	-1.0	-52.37	310.30	-0.52	-52.89
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC2CC2C1	REAL250004948574	1	37	0.0	-54.08	305.91	-0.03	-54.11
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C=N1	REAL250004948575	0	33	0.0	-87.03	304.49	-2.78	-89.81
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C[NH2+]1	REAL250004948576	0	33	0.0	-61.80	283.70	-1.00	-62.80
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948577	0	32	-1.0	-47.90	289.00	-1.16	-49.06
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948577	1	33	0.0	-45.93	291.46	-0.60	-46.53
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948578	0	32	-1.0	-47.93	289.00	-1.17	-49.10
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948578	1	33	0.0	-44.08	292.10	-0.84	-44.92
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948579	0	33	0.0	-41.94	292.54	-0.46	-42.40
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948580	0	31	0.0	-39.83	277.83	0.17	-39.66
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948581	0	33	0.0	-42.15	292.55	-0.46	-42.61
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948582	0	34	0.0	-38.14	294.48	0.92	-37.22
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)[C@H]2C[C@H]21	REAL250004948583	0	32	0.0	-71.04	288.83	-0.39	-71.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCC1	REAL250004948584	0	34	0.0	-46.39	291.45	0.74	-45.65
O=C([N-]S(=O)(=O)C1=CSC=C1)C12CCC1CC[NH2+]2	REAL250004948585	0	32	0.0	-46.50	282.73	0.57	-45.93
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C(N)=N1	REAL250004948586	0	27	-1.0	-51.24	269.99	-1.11	-52.35
O=C([N-]S(=O)(=O)C1=CSC=C1)C12CC(C1)C[NH2+]2	REAL250004948587	0	29	0.0	-46.87	268.05	-0.40	-47.27
O=C([N-]S(=O)(=O)C1=CSC=C1)C12CCC(C[NH2+]1)C2	REAL250004948588	0	32	0.0	-45.06	283.16	0.18	-44.88
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948589	0	30	-1.0	-44.41	286.64	-1.07	-45.48
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948589	1	31	0.0	-45.47	287.78	-0.77	-46.24
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948590	0	36	0.0	-42.05	314.04	0.32	-41.73
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948591	0	36	0.0	-42.23	314.03	0.32	-41.91
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948592	0	34	0.0	-58.98	300.86	0.90	-58.08
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948593	0	31	0.0	-55.78	273.76	-0.30	-56.08
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CCC[NH2+]CC1	REAL250004948594	0	32	0.0	-71.43	282.74	0.75	-70.68
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948595	0	30	0.0	-67.39	270.63	-1.44	-68.83
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948596	0	36	0.0	-66.28	301.01	-0.67	-66.95
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948597	0	34	0.0	-58.32	293.60	0.08	-58.24
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004948598	0	28	0.0	-48.54	265.06	-1.58	-50.12
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948599	0	30	0.0	-41.55	269.00	-1.51	-43.06
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948600	0	29	0.0	-77.45	272.76	-1.08	-78.53
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948601	0	31	0.0	-45.31	279.58	-0.61	-45.92
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C(C)[NH3+]	REAL250004948602	0	36	0.0	-61.97	300.88	0.06	-61.91
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948603	0	30	-1.0	-49.29	292.73	-1.15	-50.44
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948603	1	31	0.0	-50.91	295.81	-0.82	-51.73
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948604	0	34	0.0	-67.19	293.43	-0.43	-67.62
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC[NH2+]1	REAL250004948605	0	34	0.0	-44.21	292.42	1.04	-43.17
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948606	0	31	0.0	-59.71	283.25	0.13	-59.58
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CO1	REAL250004948607	0	28	0.0	-75.95	277.69	-1.72	-77.67
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CO1	REAL250004948607	1	27	-1.0	-50.98	274.23	-2.12	-53.10
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948608	0	27	-1.0	-47.00	264.87	-1.62	-48.62
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948609	0	31	0.0	-57.10	281.74	-2.01	-59.11
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004948610	0	31	0.0	-60.36	283.56	-0.80	-61.16
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CSC=C3)(C1)C2	REAL250004948611	0	32	0.0	-81.84	293.85	-0.34	-82.18
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948612	0	33	0.0	-80.25	305.31	1.29	-78.96
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948613	0	34	0.0	-56.26	294.45	0.54	-55.72
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948614	0	31	0.0	-70.12	282.99	-0.89	-71.01
O=C([N-]S(=O)(=O)C1=CSC=C1)C(F)C1CC[NH2+]C1	REAL250004948615	0	31	0.0	-61.70	281.52	-0.11	-61.81
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948616	0	32	0.0	-55.61	290.23	-2.78	-58.39
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948617	0	33	-1.0	-45.94	306.91	-2.40	-48.34
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948618	0	31	0.0	-38.63	273.59	-0.86	-39.49
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948619	0	34	0.0	-67.57	297.14	-0.45	-68.02
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948620	0	34	0.0	-46.52	286.27	-0.38	-46.90
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948621	0	34	0.0	-57.58	290.60	-0.63	-58.21
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948622	0	34	0.0	-68.00	298.06	-0.36	-68.36
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC[NH2+]1	REAL250004948623	0	34	0.0	-62.23	297.51	0.62	-61.61
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948624	0	28	0.0	-57.07	261.84	-1.45	-58.52
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC2C=CC1[NH2+]C2	REAL250004948625	0	33	0.0	-58.61	288.49	0.66	-57.95
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948626	0	32	0.0	-62.20	284.36	-1.37	-63.57
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004948627	0	29	0.0	-43.89	263.51	-0.24	-44.13
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948628	0	29	0.0	-45.22	264.70	-1.63	-46.85
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948629	0	27	-1.0	-45.75	278.96	-1.33	-47.08
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948630	0	34	0.0	-52.74	310.55	1.40	-51.34
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)N=CO1	REAL250004948631	0	26	-1.0	-54.72	264.83	-5.63	-60.35
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)N=CO1	REAL250004948631	1	27	0.0	-56.64	268.29	-5.24	-61.88
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1(F)F	REAL250004948632	0	28	0.0	-58.70	273.29	-1.33	-60.03
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004948633	0	29	0.0	-43.56	262.21	-0.39	-43.95
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948634	0	34	0.0	-53.52	298.02	0.49	-53.03
O=C([N-]S(=O)(=O)C1=CSC=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004948635	0	32	0.0	-36.09	274.05	1.15	-34.94
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004948636	0	32	0.0	-58.30	276.67	0.05	-58.25
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004948637	0	32	0.0	-45.02	283.41	0.70	-44.32
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCC[NH2+]1	REAL250004948638	0	28	0.0	-41.26	257.61	-0.67	-41.93
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC[NH2+]CC1	REAL250004948639	0	31	0.0	-64.79	276.52	-0.09	-64.88
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004948640	0	27	-1.0	-53.10	268.74	0.04	-53.06
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C1	REAL250004948641	0	27	-1.0	-53.74	268.60	0.05	-53.69
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C1	REAL250004948642	0	31	0.0	-85.57	294.45	0.21	-85.36
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCC[NH2+]C1	REAL250004948643	0	31	0.0	-59.37	276.41	-0.10	-59.47
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948644	0	29	-1.0	-44.30	268.45	-1.47	-45.77
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948644	1	30	0.0	-44.54	269.57	-1.16	-45.70
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948645	0	32	-1.0	-47.91	289.01	-1.17	-49.08
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948645	1	33	0.0	-45.85	291.15	-0.58	-46.43
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948646	0	30	0.0	-70.66	278.45	-1.30	-71.96
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948647	0	27	-1.0	-47.45	268.11	-6.29	-53.74
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948648	0	27	-1.0	-49.61	264.00	0.38	-49.23
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948649	0	36	0.0	-43.51	306.07	0.91	-42.60
N[C@H](C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1=CC=CC=C1	REAL250004948650	0	30	-1.0	-46.99	288.34	-0.19	-47.18
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948651	0	36	0.0	-74.73	321.45	0.26	-74.47
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948652	0	32	-1.0	-44.78	282.95	-0.98	-45.76
NC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCC1	REAL250004948653	0	30	-1.0	-46.75	273.43	-1.23	-47.98
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCC1	REAL250004948653	1	31	0.0	-49.27	277.35	-1.02	-50.29
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004948654	0	31	0.0	-76.29	294.46	0.20	-76.09
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948655	0	33	0.0	-72.53	299.95	-0.52	-73.05
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C1N	REAL250004948656	0	30	-1.0	-53.75	286.49	0.81	-52.94
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CC=C1N	REAL250004948657	0	30	-1.0	-54.83	286.38	0.82	-54.01
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C1	REAL250004948658	0	30	-1.0	-49.66	291.12	0.63	-49.03
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004948659	0	30	-1.0	-49.70	291.12	0.62	-49.08
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948660	0	34	0.0	-63.11	294.20	0.65	-62.46
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004948661	0	29	0.0	-38.64	266.92	0.02	-38.62
CC(N)(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004948662	0	30	-1.0	-49.47	275.81	-0.89	-50.36
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004948662	1	31	0.0	-46.77	278.01	-0.54	-47.31
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948663	0	32	-1.0	-48.93	287.79	-1.14	-50.07
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948663	1	33	0.0	-45.66	290.41	-0.73	-46.39
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC[NH2+]C1	REAL250004948664	0	28	0.0	-57.16	258.66	-0.89	-58.05
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948665	0	28	0.0	-65.15	272.86	-5.02	-70.17
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948665	1	27	-1.0	-45.00	269.57	-5.43	-50.43
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948666	0	33	0.0	-62.59	289.93	-2.20	-64.79
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948667	0	31	0.0	-41.11	288.99	0.85	-40.26
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004948668	0	34	0.0	-59.75	290.62	-0.60	-60.35
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948669	0	31	0.0	-51.55	288.86	0.56	-50.99
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948670	0	30	-1.0	-44.91	288.92	1.06	-43.85
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948671	0	30	0.0	-39.16	274.49	-0.19	-39.35
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948672	0	33	0.0	-51.63	296.04	0.38	-51.25
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948673	0	28	0.0	-38.97	267.31	0.01	-38.96
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1CCCC[NH2+]1	REAL250004948674	0	31	0.0	-39.76	276.49	0.17	-39.59
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948675	0	30	-1.0	-45.18	297.05	-1.18	-46.36
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948675	1	31	0.0	-47.78	298.18	-0.87	-48.65
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948676	0	29	-1.0	-44.28	268.41	-1.46	-45.74
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948676	1	30	0.0	-44.85	268.65	-1.49	-46.34
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1CCC[NH2+]1	REAL250004948677	0	28	0.0	-42.32	258.80	-0.72	-43.04
N[C@@H](C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1=CC=CC=C1	REAL250004948678	0	30	-1.0	-47.00	288.36	-0.19	-47.19
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1CCCC[NH2+]1	REAL250004948679	0	31	0.0	-39.80	276.53	0.17	-39.63
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948680	0	30	-1.0	-45.18	297.05	-1.18	-46.36
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948680	1	31	0.0	-47.79	298.18	-0.87	-48.66
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948681	0	29	-1.0	-45.04	267.18	-1.79	-46.83
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948681	1	30	0.0	-44.55	269.57	-1.17	-45.72
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948682	0	32	-1.0	-44.40	286.51	-0.82	-45.22
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948682	1	33	0.0	-44.55	287.57	-0.53	-45.08
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004948683	0	29	0.0	-69.34	270.44	-0.03	-69.37
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948684	0	31	0.0	-40.02	277.82	0.17	-39.85
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C[NH2+]CCO1	REAL250004948685	0	29	0.0	-61.91	268.59	-1.28	-63.19
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CNCCO1	REAL250004948685	1	28	-1.0	-50.04	265.42	-2.64	-52.68
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948686	0	28	0.0	-65.44	261.75	-1.67	-67.11
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948687	0	29	-1.0	-47.70	271.88	-1.66	-49.36
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948687	1	30	0.0	-44.56	274.96	-1.33	-45.89
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CSCN1	REAL250004948688	0	25	-1.0	-46.22	256.84	-2.04	-48.26
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CSC[NH2+]1	REAL250004948688	1	26	0.0	-39.43	259.59	-0.82	-40.25
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948689	0	30	-1.0	-45.32	286.00	-3.35	-48.67
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948689	1	31	0.0	-46.70	287.14	-3.04	-49.74
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948690	0	32	-1.0	-47.67	293.38	-0.88	-48.55
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948690	1	33	0.0	-44.50	296.46	-0.55	-45.05
NC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1=CC=CC=C1	REAL250004948691	0	30	-1.0	-47.04	288.35	-0.19	-47.23
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948692	0	34	0.0	-65.38	294.17	0.63	-64.75
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC[NH2+]CC1	REAL250004948693	0	34	0.0	-53.92	290.24	0.31	-53.61
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC[NH2+]C1	REAL250004948694	0	34	0.0	-44.28	290.21	0.54	-43.74
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC[NH2+]C1	REAL250004948695	0	31	0.0	-55.48	277.07	-0.36	-55.84
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC[NH2+]C1	REAL250004948696	0	34	0.0	-49.63	291.66	0.90	-48.73
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004948697	0	34	0.0	-76.09	297.13	-0.43	-76.52
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004948698	0	34	0.0	-59.73	290.60	-0.59	-60.32
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948699	0	33	0.0	-41.81	287.71	-0.71	-42.52
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=N1	REAL250004948700	0	26	-1.0	-50.50	263.59	-0.89	-51.39
NC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004948701	0	27	-1.0	-46.25	257.23	-1.84	-48.09
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004948701	1	28	0.0	-48.53	259.14	-1.53	-50.06
O=C([N-]S(=O)(=O)C1=CSC=C1)C1COCCN1	REAL250004948702	0	28	-1.0	-45.81	264.69	-3.61	-49.42
O=C([N-]S(=O)(=O)C1=CSC=C1)C1COCC[NH2+]1	REAL250004948702	1	29	0.0	-39.57	267.68	-2.22	-41.79
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC[NH2+]1	REAL250004948703	0	31	0.0	-44.02	276.96	-0.10	-44.12
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948704	0	32	0.0	-40.25	285.55	-1.48	-41.73
O=C(CC1COCCN1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948704	1	31	-1.0	-46.23	282.53	-2.77	-49.00
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1COCCN1	REAL250004948705	0	28	-1.0	-45.91	264.70	-3.61	-49.52
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1COCC[NH2+]1	REAL250004948705	1	29	0.0	-39.56	267.67	-2.23	-41.79
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)S1	REAL250004948706	0	23	-1.0	-50.86	255.03	-1.82	-52.68
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948707	0	28	0.0	-61.29	269.25	-2.40	-63.69
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948708	0	33	0.0	-61.83	291.40	-0.89	-62.72
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948709	0	30	0.0	-63.85	274.92	-1.36	-65.21
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCCC[NH2+]1	REAL250004948710	0	34	0.0	-38.76	288.19	0.68	-38.08
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948711	0	30	0.0	-40.31	267.87	-1.39	-41.70
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C(O)=C1	REAL250004948712	0	28	-1.0	-55.37	277.36	-1.40	-56.77
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004948713	0	28	0.0	-78.46	277.38	-1.71	-80.17
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004948713	1	27	-1.0	-52.89	273.92	-2.11	-55.00
O=C([N-]S(=O)(=O)C1=CSC=C1)C12CCC(CC1)[NH2+]2	REAL250004948714	0	32	0.0	-44.16	283.07	0.08	-44.08
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(F)CC[NH2+]C1	REAL250004948715	0	28	0.0	-55.03	263.81	-0.84	-55.87
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948716	0	33	0.0	-59.95	289.49	-2.51	-62.46
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004948717	0	31	0.0	-40.94	278.34	-0.27	-41.21
COCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948718	0	27	-1.0	-43.56	265.30	-4.18	-47.74
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C[NH2+]CC12CC2	REAL250004948719	0	32	0.0	-59.30	288.47	0.28	-59.02
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948720	0	26	-1.0	-46.31	262.66	-2.19	-48.50
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948721	0	33	0.0	-68.17	281.90	-0.86	-69.03
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC12CC[NH2+]C2	REAL250004948722	0	32	0.0	-65.08	287.59	0.55	-64.53
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C[NH2+]C1	REAL250004948723	0	28	0.0	-54.08	260.19	-1.15	-55.23
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948724	0	28	0.0	-63.46	265.55	-2.61	-66.07
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948725	0	26	0.0	-42.84	263.07	-0.21	-43.05
C#CCNCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948725	1	25	-1.0	-47.44	260.09	-1.59	-49.03
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=N1	REAL250004948726	0	29	0.0	-67.69	284.79	-2.60	-70.29
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=N1	REAL250004948726	1	28	-1.0	-44.28	281.32	-3.00	-47.28
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948727	0	27	-1.0	-46.36	268.90	-1.03	-47.39
CN1N=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=C1N	REAL250004948728	0	27	-1.0	-57.40	272.10	-1.54	-58.94
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948729	0	30	-1.0	-52.29	284.73	0.72	-51.57
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948730	0	35	0.0	-54.19	310.28	-1.12	-55.31
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948731	0	35	-1.0	-44.76	309.26	-0.48	-45.24
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948731	1	36	0.0	-43.85	310.34	-0.18	-44.03
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948732	0	33	0.0	-40.49	296.60	0.73	-39.76
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004948733	0	31	0.0	-45.86	275.07	0.17	-45.69
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948734	0	30	0.0	-39.80	274.20	-0.21	-40.01
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948735	0	33	0.0	-39.45	295.70	0.55	-38.90
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948736	0	31	0.0	-37.82	285.93	0.50	-37.32
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948737	0	32	0.0	-68.59	288.47	-0.75	-69.34
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948738	0	34	0.0	-42.87	286.64	0.72	-42.15
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948739	0	31	0.0	-63.78	277.96	-0.06	-63.84
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1C[NH2+]CCO1	REAL250004948740	0	29	0.0	-62.21	268.58	-1.28	-63.49
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1CNCCO1	REAL250004948740	1	28	-1.0	-50.07	265.41	-2.64	-52.71
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004948741	0	26	-1.0	-55.34	264.63	-0.99	-56.33
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004948742	0	31	0.0	-43.66	276.19	-0.97	-44.63
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C[NH2+]CCO1	REAL250004948743	0	32	0.0	-45.49	282.60	-1.64	-47.13
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CNCCO1	REAL250004948743	1	31	-1.0	-45.85	279.51	-2.99	-48.84
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948744	0	30	-1.0	-47.60	283.42	-0.93	-48.53
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948744	1	31	0.0	-43.37	286.56	-0.60	-43.97
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948745	0	34	0.0	-65.10	300.39	0.68	-64.42
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=N1	REAL250004948746	0	25	-1.0	-53.50	259.35	-2.84	-56.34
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948747	0	33	-1.0	-44.29	308.14	-0.29	-44.58
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948747	1	34	0.0	-45.11	309.27	0.01	-45.10
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1C[NH2+]CCO1	REAL250004948748	0	29	0.0	-62.21	268.59	-1.28	-63.49
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1CNCCO1	REAL250004948748	1	28	-1.0	-50.13	265.40	-2.64	-52.77
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948749	0	36	0.0	-40.50	301.11	-0.22	-40.72
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCC1	REAL250004948750	0	34	0.0	-50.64	290.19	0.39	-50.25
NC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CCC1	REAL250004948751	0	30	-1.0	-48.04	278.29	-1.12	-49.16
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CCC1	REAL250004948751	1	31	0.0	-45.45	281.35	-0.75	-46.20
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948752	0	30	0.0	-55.77	274.59	-0.32	-56.09
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948753	0	30	-1.0	-48.15	287.73	0.73	-47.42
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948754	0	30	0.0	-41.14	271.33	-0.33	-41.47
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948755	0	28	0.0	-63.97	261.18	-1.70	-65.67
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCC[NH2+]1	REAL250004948756	0	34	0.0	-45.93	289.29	0.71	-45.22
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948757	0	30	0.0	-61.94	269.13	-1.58	-63.52
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)N=C1	REAL250004948758	0	26	-1.0	-56.91	264.49	-1.84	-58.75
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948759	0	31	0.0	-43.97	285.89	0.31	-43.66
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCC[NH2+]CC1	REAL250004948760	0	34	0.0	-68.27	287.76	0.37	-67.90
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948761	0	34	0.0	-40.43	297.84	0.70	-39.73
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CCCC[NH2+]C1	REAL250004948762	0	34	0.0	-54.58	287.54	0.45	-54.13
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CC=N1	REAL250004948763	0	30	0.0	-67.80	289.78	-1.64	-69.44
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CC=N1	REAL250004948763	1	29	-1.0	-48.64	286.32	-2.05	-50.69
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948764	0	33	0.0	-65.53	300.19	0.58	-64.95
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)N=C1	REAL250004948765	0	29	-1.0	-55.31	284.61	-0.99	-56.30
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004948766	0	30	-1.0	-53.38	288.63	0.96	-52.42
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948767	0	35	-1.0	-44.64	312.90	-0.35	-44.99
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948767	1	36	0.0	-44.75	314.03	-0.04	-44.79
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948768	0	34	0.0	-60.82	298.81	-0.41	-61.23
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948769	0	36	0.0	-40.47	301.10	-0.22	-40.69
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1CSCN1	REAL250004948770	0	25	-1.0	-41.88	254.91	-2.21	-44.09
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1CSC[NH2+]1	REAL250004948770	1	26	0.0	-40.38	259.40	-0.83	-41.21
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948771	0	31	0.0	-43.31	273.41	-0.02	-43.33
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948772	0	27	-1.0	-47.45	268.10	-6.30	-53.75
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948773	0	33	-1.0	-47.13	294.05	-0.59	-47.72
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948773	1	34	0.0	-49.20	297.16	-0.36	-49.56
NC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CCOC1	REAL250004948774	0	31	-1.0	-47.78	284.77	-2.97	-50.75
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CCOC1	REAL250004948774	1	32	0.0	-52.54	281.30	-2.50	-55.04
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948775	0	36	0.0	-41.85	305.71	-0.08	-41.93
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948776	0	29	-1.0	-44.43	285.88	-2.36	-46.79
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948777	0	29	0.0	-39.68	264.65	-3.47	-43.15
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C2NCCOC21	REAL250004948778	0	29	-1.0	-47.90	273.05	-3.09	-50.99
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C2[NH2+]CCOC21	REAL250004948778	1	30	0.0	-58.25	275.98	-1.81	-60.06
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948779	0	31	0.0	-40.76	285.49	-2.90	-43.66
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C2CCC[NH2+]C21	REAL250004948780	0	32	0.0	-57.56	285.28	0.64	-56.92
NC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004948781	0	27	-1.0	-48.57	261.91	-1.69	-50.26
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004948781	1	28	0.0	-44.53	264.15	-1.22	-45.75
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948782	0	33	-1.0	-49.89	289.42	-0.73	-50.62
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948782	1	34	0.0	-50.01	291.52	-0.41	-50.42
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948783	0	34	0.0	-58.44	292.99	0.08	-58.36
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004948784	0	30	0.0	-75.43	289.47	-1.61	-77.04
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948785	0	31	-1.0	-51.18	289.28	-2.84	-54.02
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948786	0	32	0.0	-73.27	289.22	-1.61	-74.88
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948787	0	30	0.0	-67.19	274.12	-1.57	-68.76
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948788	0	34	0.0	-58.35	300.83	0.96	-57.39
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004948789	0	28	0.0	-47.24	265.41	-0.56	-47.80
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948790	0	32	-1.0	-44.46	295.31	-0.85	-45.31
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948790	1	33	0.0	-44.52	296.45	-0.55	-45.07
NC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=CC=N1	REAL250004948791	0	26	-1.0	-48.95	263.97	-0.86	-49.81
N[C@]1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC[C@H](O)C1	REAL250004948792	0	31	-1.0	-50.48	283.89	-4.58	-55.06
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC[C@H](O)C1	REAL250004948792	1	32	0.0	-48.29	286.47	-4.38	-52.67
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004948793	0	30	-1.0	-44.56	275.20	-0.76	-45.32
O=C([N-]S(=O)(=O)C1=CSC=C1)C12COC(C[NH2+]1)C2	REAL250004948794	0	30	0.0	-43.39	274.89	-2.23	-45.62
O=C([N-]S(=O)(=O)C1=CSC=C1)C12COC(CN1)C2	REAL250004948794	1	29	-1.0	-46.21	272.10	-3.46	-49.67
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948795	0	31	0.0	-66.55	278.20	-1.08	-67.63
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC[NH2+]C1	REAL250004948796	0	26	0.0	-64.33	252.66	-0.96	-65.29
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CCC[NH2+]C1	REAL250004948797	0	29	0.0	-63.15	267.84	-0.05	-63.20
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948798	0	27	-1.0	-47.42	263.62	-1.90	-49.32
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948798	1	28	0.0	-41.81	267.78	-1.58	-43.39
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948799	0	27	-1.0	-50.47	257.62	-5.42	-55.89
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948800	0	27	-1.0	-50.47	257.62	-5.42	-55.89
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1CCC[NH2+]C1	REAL250004948801	0	31	0.0	-59.35	276.40	-0.10	-59.45
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948802	0	32	0.0	-68.12	293.99	-0.35	-68.47
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=CO1	REAL250004948803	0	28	0.0	-52.56	273.78	-1.77	-54.33
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C=CO1	REAL250004948803	1	27	-1.0	-52.77	270.32	-2.18	-54.95
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948804	0	34	0.0	-46.76	291.06	0.45	-46.31
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948805	0	28	-1.0	-45.05	275.21	0.19	-44.86
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948806	0	31	-1.0	-47.84	286.87	-2.48	-50.32
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948807	0	34	0.0	-42.85	286.67	0.72	-42.13
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948808	0	34	0.0	-59.34	297.24	0.49	-58.85
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948809	0	28	0.0	-73.43	279.98	-1.51	-74.94
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004948810	0	31	0.0	-40.70	278.34	-0.27	-40.97
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250004948811	0	31	0.0	-40.98	278.84	-0.28	-41.26
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948812	0	31	0.0	-40.70	284.58	0.30	-40.40
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C[NH2+]1	REAL250004948813	0	34	0.0	-44.93	291.24	0.58	-44.35
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)OC=C1	REAL250004948814	0	28	0.0	-49.85	272.13	-1.84	-51.69
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)[NH2+]C1	REAL250004948815	0	34	0.0	-39.27	297.82	0.68	-38.59
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948816	0	32	-1.0	-49.27	280.55	-1.30	-50.57
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948816	1	33	0.0	-45.90	282.85	-0.92	-46.82
O=C([N-]S(=O)(=O)C1=CSC=C1)C1(CF)CC[NH2+]C1	REAL250004948817	0	31	0.0	-44.15	282.00	-0.27	-44.42
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)[NH2+]C1	REAL250004948818	0	34	0.0	-44.82	290.31	0.50	-44.32
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948819	0	31	0.0	-66.46	290.20	-2.69	-69.15
O=C([N-]S(=O)(=O)C1=CSC=C1)C1[NH2+]CCC12CC2	REAL250004948820	0	32	0.0	-42.96	286.40	0.74	-42.22
NC1=CN(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)N=C1	REAL250004948821	0	27	-1.0	-52.83	271.88	-1.94	-54.77
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948822	0	32	0.0	-67.17	293.82	-0.37	-67.54
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948823	0	31	0.0	-65.53	285.89	-0.89	-66.42
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948824	0	34	0.0	-71.80	304.72	-0.12	-71.92
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948825	0	31	0.0	-72.98	283.02	-0.95	-73.93
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004948826	0	31	0.0	-51.75	277.77	-1.15	-52.90
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948827	0	29	-1.0	-46.10	285.88	-2.29	-48.39
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)[NH2+]1	REAL250004948828	0	34	0.0	-37.29	297.51	0.86	-36.43
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948829	0	33	0.0	-62.89	293.37	-0.54	-63.43
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CSC=C2)CC1	REAL250004948830	0	31	0.0	-62.76	283.85	-0.64	-63.40
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948831	0	30	0.0	-52.64	278.88	-0.16	-52.80
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948832	0	34	0.0	-67.57	297.14	-0.45	-68.02
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948833	0	30	-1.0	-50.34	280.84	-3.26	-53.60
CC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC[NH2+]C1	REAL250004948834	0	34	0.0	-54.73	296.06	0.37	-54.36
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948835	0	34	0.0	-41.23	298.77	0.35	-40.88
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948836	0	34	0.0	-40.38	298.93	0.44	-39.94
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCO1	REAL250004948837	0	32	0.0	-47.34	286.68	-2.32	-49.66
NC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC=CC1	REAL250004948838	0	28	-1.0	-46.43	265.98	-1.35	-47.78
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC=CC1	REAL250004948838	1	29	0.0	-47.76	269.42	-1.09	-48.85
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948839	0	27	0.0	-65.45	263.42	-2.05	-67.50
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948840	0	36	0.0	-56.32	306.13	0.27	-56.05
NC(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CCCC1	REAL250004948841	0	33	-1.0	-45.66	291.79	-0.47	-46.13
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CCCC1	REAL250004948841	1	34	0.0	-48.21	291.02	0.02	-48.19
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=N1	REAL250004948842	0	27	-1.0	-56.78	269.90	-2.11	-58.89
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC[C@@H]([NH3+])C1	REAL250004948843	0	34	0.0	-66.30	297.45	-0.59	-66.89
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948844	0	33	-1.0	-45.37	307.86	-2.38	-47.75
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948844	1	34	0.0	-46.68	308.99	-2.07	-48.75
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948845	0	34	0.0	-40.41	298.95	0.42	-39.99
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)CO1	REAL250004948846	0	32	0.0	-66.44	289.74	-2.70	-69.14
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948847	0	31	0.0	-52.16	291.67	0.40	-51.76
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948848	0	34	0.0	-65.38	294.17	0.62	-64.76
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948849	0	35	-1.0	-44.55	305.23	-0.16	-44.71
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948849	1	36	0.0	-42.35	303.26	-0.12	-42.47
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948850	0	34	0.0	-67.60	297.13	-0.44	-68.04
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948851	0	33	-1.0	-50.86	304.51	0.31	-50.55
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004948852	0	30	0.0	-82.48	290.38	-1.71	-84.19
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948853	0	24	-1.0	-48.63	245.14	-1.78	-50.41
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=NO1	REAL250004948854	0	26	-1.0	-52.27	268.41	-2.88	-55.15
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=NO1	REAL250004948854	1	27	0.0	-82.17	271.87	-2.48	-84.65
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948855	0	31	0.0	-60.64	279.68	-1.13	-61.77
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948856	0	30	-1.0	-45.34	288.16	-1.10	-46.44
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CSC=C3)C[C@@H]12	REAL250004948857	0	29	0.0	-66.98	274.07	-0.98	-67.96
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948858	0	24	-1.0	-48.62	245.13	-1.77	-50.39
N#CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCCNC1	REAL250004948859	0	31	-1.0	-43.73	289.31	-1.49	-45.22
N#CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC[NH2+]C1	REAL250004948859	1	32	0.0	-54.77	292.32	-0.19	-54.96
NOCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948860	0	27	-1.0	-48.45	266.68	-2.05	-50.50
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948861	0	36	0.0	-42.21	309.70	0.06	-42.15
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004948862	0	32	0.0	-47.45	282.86	-0.73	-48.18
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)O1	REAL250004948862	1	31	-1.0	-45.64	279.79	-2.07	-47.71
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004948863	0	28	0.0	-67.63	276.13	-3.60	-71.23
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=NN1	REAL250004948863	1	28	0.0	-84.43	276.03	-3.58	-88.01
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)=C1	REAL250004948863	1	27	-1.0	-45.92	272.66	-4.00	-49.92
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948864	0	34	0.0	-38.06	294.48	0.92	-37.14
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948865	0	27	-1.0	-43.58	265.29	-4.17	-47.75
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948866	0	33	0.0	-41.86	287.70	-0.71	-42.57
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948867	0	33	0.0	-41.62	287.71	-0.71	-42.33
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948868	0	34	0.0	-38.04	294.47	0.92	-37.12
CC12CC(C(=O)[N-]S(=O)(=O)C3=CSC=C3)(C1)[NH2+]C2	REAL250004948869	0	32	0.0	-45.62	289.90	0.08	-45.54
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948870	0	36	0.0	-43.28	309.57	-0.08	-43.36
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948871	0	34	0.0	-65.39	294.19	0.63	-64.76
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948872	0	27	-1.0	-50.61	260.60	-1.03	-51.64
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C[NH2+]C2	REAL250004948873	0	32	0.0	-64.55	287.04	0.44	-64.11
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948874	0	32	0.0	-44.63	277.50	-2.67	-47.30
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948875	0	30	0.0	-41.70	271.04	-1.22	-42.92
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948876	0	30	0.0	-41.93	271.05	-1.22	-43.15
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948877	0	31	0.0	-58.81	277.24	-1.03	-59.84
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CSC=C3)(C1)OC2	REAL250004948878	0	30	0.0	-73.92	280.29	-3.30	-77.22
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948879	0	30	-1.0	-45.70	295.74	-1.09	-46.79
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948880	0	23	-1.0	-41.26	238.18	-3.09	-44.35
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948881	0	30	-1.0	-45.71	286.64	-3.14	-48.85
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948882	0	29	-1.0	-47.76	271.86	-1.67	-49.43
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948882	1	30	0.0	-44.53	274.95	-1.34	-45.87
CC1(CC(=O)[N-]S(=O)(=O)C2=CSC=C2)CC[NH2+]C1	REAL250004948883	0	34	0.0	-54.12	292.56	0.27	-53.85
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948884	0	30	0.0	-68.24	279.30	-1.55	-69.79
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948885	0	31	0.0	-45.98	277.80	-0.63	-46.61
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948886	0	32	0.0	-57.39	284.47	-0.76	-58.15
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004948887	0	32	0.0	-70.43	283.57	0.28	-70.15
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CO1	REAL250004948888	0	32	0.0	-66.48	289.71	-2.73	-69.21
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=CC[NH2+]CCC1	REAL250004948889	0	32	0.0	-68.48	282.69	0.59	-67.89
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC([NH3+])C1	REAL250004948890	0	31	0.0	-65.63	281.01	-1.15	-66.78
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948891	0	32	0.0	-68.64	290.79	-0.23	-68.87
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=COC2=C1CNC2	REAL250004948892	0	28	-1.0	-52.90	276.90	-2.00	-54.90
O=C([N-]S(=O)(=O)C1=CSC=C1)C1=COC2=C1C[NH2+]C2	REAL250004948892	1	29	0.0	-69.19	280.39	-0.50	-69.69
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948893	0	34	0.0	-53.93	293.26	0.27	-53.66
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250004948894	0	34	0.0	-63.68	301.57	-0.50	-64.18
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC=CC1	REAL250004948895	0	32	0.0	-49.84	283.80	0.23	-49.61
O=C([N-]S(=O)(=O)C1=CSC=C1)C1CC[NH2+]C12CC2	REAL250004948896	0	32	0.0	-55.27	288.37	0.32	-54.95
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948897	0	31	0.0	-76.36	287.35	-0.93	-77.29
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=C2)C1	REAL250004948898	0	31	0.0	-68.86	288.27	-0.88	-69.74
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CSC=C3)C[C@H]12	REAL250004948899	0	29	0.0	-74.96	272.80	-0.95	-75.91
O=C([N-]S(=O)(=O)C1=CSC=C1)C1C=CC[NH2+]C1	REAL250004948900	0	29	0.0	-57.84	268.02	-0.25	-58.09
NC1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CC(F)(F)C1	REAL250004948901	0	27	-1.0	-41.51	269.88	-1.61	-43.12
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948902	0	31	-1.0	-45.64	281.76	-2.58	-48.22
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250004948902	1	32	0.0	-39.32	284.95	-1.29	-40.61
O=C([N-]S(=O)(=O)C1=CSC=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004948903	0	32	0.0	-40.74	280.24	0.40	-40.34
CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=C2)C[NH2+]1	REAL250004948904	0	31	0.0	-56.43	278.96	-0.19	-56.62
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948905	0	35	0.0	-78.85	305.77	-0.36	-79.21
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948906	0	31	-1.0	-63.39	280.24	-1.44	-64.83
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948906	1	32	0.0	-55.99	283.45	-1.11	-57.10
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948907	0	34	-1.0	-60.73	301.14	-0.67	-61.40
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948907	1	35	0.0	-54.52	302.28	-0.37	-54.89
NOCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948908	0	29	-1.0	-65.35	273.05	-0.74	-66.09
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948909	0	32	0.0	-53.23	284.46	0.18	-53.05
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC3=CC=CN=C32)CC1	REAL250004948910	0	32	-1.0	-61.78	290.16	-0.58	-62.36
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948911	0	35	0.0	-67.12	306.01	0.73	-66.39
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948912	0	35	0.0	-54.17	301.43	-0.29	-54.46
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948913	0	31	-1.0	-63.42	280.23	-1.44	-64.86
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948913	1	32	0.0	-56.00	283.44	-1.11	-57.11
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948914	0	35	0.0	-52.27	301.34	0.68	-51.59
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948915	0	31	-1.0	-63.46	280.22	-1.45	-64.91
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948915	1	32	0.0	-56.11	283.82	-1.18	-57.29
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948916	0	35	0.0	-51.62	306.14	1.03	-50.59
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948917	0	35	0.0	-52.25	301.34	0.69	-51.56
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948918	0	35	0.0	-73.08	301.66	-0.47	-73.55
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948919	0	35	0.0	-53.59	301.42	-0.29	-53.88
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948920	0	35	0.0	-54.18	301.40	-0.29	-54.47
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948921	0	34	-1.0	-64.20	299.17	-0.70	-64.90
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948921	1	35	0.0	-54.78	302.28	-0.37	-55.15
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948922	0	35	0.0	-52.26	301.34	0.68	-51.58
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948923	0	32	-1.0	-64.97	293.96	-0.05	-65.02
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948924	0	32	-1.0	-64.89	293.94	-0.05	-64.94
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948925	0	31	-1.0	-59.12	286.45	-1.36	-60.48
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CN=C21	REAL250004948926	0	33	0.0	-74.93	294.63	-0.40	-75.33
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948927	0	39	0.0	-60.29	317.42	-1.89	-62.18
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948928	0	32	-1.0	-48.51	281.54	-3.43	-51.94
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948928	1	33	0.0	-50.20	281.97	-2.93	-53.13
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948929	0	32	-1.0	-51.80	280.05	-3.48	-55.28
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948929	1	33	0.0	-51.71	281.66	-2.91	-54.62
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948930	0	33	0.0	-46.25	283.06	-2.79	-49.04
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948931	0	31	0.0	-43.36	268.34	-2.16	-45.52
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948932	0	33	0.0	-47.80	283.06	-2.79	-50.59
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=NC=CN3)CC12	REAL250004948933	0	35	0.0	-72.32	294.10	-2.29	-74.61
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948934	0	34	0.0	-42.07	284.99	-1.41	-43.48
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)[C@H]2C[C@H]21	REAL250004948935	0	32	0.0	-74.12	279.66	-2.72	-76.84
NC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC2CCC1CC2	REAL250004948936	0	37	-1.0	-55.33	297.39	-2.17	-57.50
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC2CCC1CC2	REAL250004948936	1	38	0.0	-53.46	300.03	-1.82	-55.28
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)CCCC1	REAL250004948937	0	33	-1.0	-90.75	278.41	-2.08	-92.83
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC1	REAL250004948937	1	34	0.0	-46.09	281.96	-1.56	-47.65
NC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CC=CC=C1F	REAL250004948938	0	30	-1.0	-52.68	283.87	-2.45	-55.13
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C12CCC1CC[NH2+]2	REAL250004948939	0	31	-1.0	-90.77	269.43	-2.45	-93.22
O=C([N-]S(=O)(=O)C1=NC=CN1)C12CCC1CC[NH2+]2	REAL250004948939	1	32	0.0	-49.22	272.99	-1.96	-51.18
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C(N)=N1	REAL250004948940	0	27	-1.0	-54.70	260.51	-3.44	-58.14
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C12CC(C1)C[NH2+]2	REAL250004948941	0	28	-1.0	-92.04	255.08	-3.23	-95.27
O=C([N-]S(=O)(=O)C1=NC=CN1)C12CC(C1)C[NH2+]2	REAL250004948941	1	29	0.0	-50.20	258.59	-2.73	-52.93
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C12CCC(C[NH2+]1)C2	REAL250004948942	0	31	-1.0	-89.61	269.99	-2.60	-92.21
O=C([N-]S(=O)(=O)C1=NC=CN1)C12CCC(C[NH2+]1)C2	REAL250004948942	1	32	0.0	-47.88	273.54	-2.12	-50.00
O=C([N-]S(=O)(=O)C1=NC=CN1)C12CC1C[NH2+]CCC2	REAL250004948943	0	35	0.0	-70.56	290.48	-1.21	-71.77
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004948944	0	38	0.0	-79.20	316.94	-1.48	-80.68
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948945	0	30	-1.0	-48.29	277.15	-3.40	-51.69
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948945	1	31	0.0	-49.90	278.29	-3.10	-53.00
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948946	0	36	0.0	-46.26	304.56	-2.01	-48.27
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)S1	REAL250004948947	0	28	0.0	-83.50	276.59	-3.05	-86.55
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948948	0	36	0.0	-47.86	304.56	-2.01	-49.87
N#CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC[NH2+]CC1	REAL250004948949	0	35	0.0	-66.61	302.35	-1.57	-68.18
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948950	0	34	0.0	-63.62	291.38	-1.43	-65.05
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948951	0	32	0.0	-46.05	284.67	-1.66	-47.71
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948952	0	38	0.0	-70.45	289.54	-1.40	-71.85
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948953	0	31	0.0	-57.91	268.04	-2.50	-60.41
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=CCC[NH2+]CC1	REAL250004948954	0	32	0.0	-74.32	273.25	-1.59	-75.91
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948955	0	36	0.0	-50.89	291.31	-3.04	-53.93
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948956	0	37	0.0	-47.71	290.10	-2.40	-50.11
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948957	0	34	0.0	-56.49	284.47	-2.26	-58.75
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948958	0	33	-1.0	-50.73	299.65	-0.81	-51.54
COCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]C1	REAL250004948959	0	35	0.0	-54.47	299.47	-3.16	-57.63
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948960	0	33	-1.0	-52.43	306.69	-2.66	-55.09
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948960	1	34	0.0	-61.85	307.82	-2.37	-64.22
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004948961	0	29	0.0	-80.99	263.27	-3.40	-84.39
CN1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)NCC1=O	REAL250004948962	0	31	-1.0	-47.88	281.32	-5.56	-53.44
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NC=C[N-]1	REAL250004948963	0	30	-1.0	-97.42	266.55	-3.43	-100.85
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948963	1	31	0.0	-49.81	270.24	-2.92	-52.73
CC(C)C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C(C)[NH3+]	REAL250004948964	0	36	0.0	-47.95	288.39	-1.89	-49.84
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948965	0	39	0.0	-68.18	302.20	-2.17	-70.35
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948966	0	30	-1.0	-50.30	285.19	-3.46	-53.76
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948966	1	31	0.0	-55.98	286.32	-3.15	-59.13
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948967	0	34	0.0	-70.73	283.92	-2.76	-73.49
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC12CCC[NH2+]C2	REAL250004948968	0	35	0.0	-72.91	296.93	-1.16	-74.07
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)CCC[NH2+]1	REAL250004948969	0	33	-1.0	-88.88	278.80	-2.20	-91.08
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC[NH2+]1	REAL250004948969	1	34	0.0	-47.01	282.93	-1.28	-48.29
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004948970	0	31	0.0	-62.92	273.33	-2.24	-65.16
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=CO1	REAL250004948971	0	28	0.0	-79.62	268.21	-4.05	-83.67
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=CO1	REAL250004948971	1	27	-1.0	-54.48	264.75	-4.45	-58.93
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948972	0	27	-1.0	-50.66	255.37	-3.95	-54.61
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948973	0	34	0.0	-78.86	313.66	-2.26	-81.12
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948974	0	31	0.0	-73.31	273.65	-4.37	-77.68
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004948975	0	31	0.0	-66.36	274.14	-3.12	-69.48
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=NC=CN3)(C1)C2	REAL250004948976	0	32	0.0	-85.24	284.37	-2.68	-87.92
NC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC2(CCC2)C1	REAL250004948977	0	34	-1.0	-50.79	291.63	-2.34	-53.13
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC2(CCC2)C1	REAL250004948977	1	35	0.0	-50.97	296.00	-1.98	-52.95
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948978	0	33	0.0	-84.51	295.81	-1.04	-85.55
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948979	0	39	0.0	-55.14	305.82	-2.20	-57.34
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948980	0	34	0.0	-61.33	284.77	-1.69	-63.02
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004948981	0	38	0.0	-75.08	318.97	-0.27	-75.35
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004948982	0	31	0.0	-73.75	273.50	-3.23	-76.98
O=C([N-]S(=O)(=O)C1=NC=CN1)C(F)C1CC[NH2+]C1	REAL250004948983	0	31	0.0	-55.91	272.01	-2.47	-58.38
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948984	0	32	0.0	-57.23	281.40	-5.01	-62.24
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948985	0	33	-1.0	-49.40	297.42	-4.73	-54.13
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948986	0	31	0.0	-40.51	264.16	-3.18	-43.69
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004948987	0	34	0.0	-71.76	287.66	-2.78	-74.54
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948988	0	34	0.0	-51.33	276.77	-2.71	-54.04
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004948989	0	34	0.0	-62.41	281.13	-2.96	-65.37
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948990	0	37	0.0	-45.54	293.87	-2.24	-47.78
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004948991	0	34	0.0	-71.80	288.51	-2.68	-74.48
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]1	REAL250004948992	0	34	0.0	-65.09	288.05	-1.71	-66.80
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=CC=NC2=C1CCN2	REAL250004948993	0	30	-1.0	-53.39	277.44	-1.82	-55.21
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1=CC=[NH+]C2=C1CCN2	REAL250004948993	1	30	-1.0	-103.38	277.25	-1.86	-105.24
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2C=CC1[NH2+]C2	REAL250004948994	0	33	0.0	-61.86	278.51	-1.65	-63.51
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1CCC(C2CC2)[NH2+]1	REAL250004948995	0	34	-1.0	-87.14	298.02	-1.32	-88.46
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CCC(C2CC2)[NH2+]1	REAL250004948995	1	35	0.0	-43.21	301.58	-0.84	-44.05
CC(C)(C(=O)[N-]S(=O)(=O)C1=NC=CN1)N1C=C(N)C=N1	REAL250004948996	0	33	-1.0	-51.77	299.90	-3.30	-55.07
CC(C)(C(=O)[N-]S(=O)(=O)C1=NC=CN1)N1C=CC(N)=N1	REAL250004948997	0	33	-1.0	-51.11	299.69	-2.31	-53.42
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1[NH2+]CC12CCCC2	REAL250004948998	0	34	-1.0	-102.11	289.69	-2.32	-104.43
O=C([N-]S(=O)(=O)C1=NC=CN1)C1[NH2+]CC12CCCC2	REAL250004948998	1	35	0.0	-51.16	293.24	-1.84	-53.00
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)C1	REAL250004948999	0	34	-1.0	-94.81	296.44	-3.89	-98.70
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004948999	1	35	0.0	-52.75	299.99	-3.41	-56.16
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949000	0	32	0.0	-68.39	274.80	-3.70	-72.09
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004949001	0	28	-1.0	-93.33	254.04	-2.73	-96.06
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004949001	1	29	0.0	-47.27	257.61	-2.24	-49.51
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949002	0	35	0.0	-75.30	301.88	-1.08	-76.38
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004949003	0	33	0.0	-62.78	282.38	-3.89	-66.67
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCOC1	REAL250004949004	0	35	0.0	-54.37	285.61	-3.65	-58.02
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949005	0	29	0.0	-44.95	255.22	-3.96	-48.91
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949006	0	27	-1.0	-50.15	270.74	-3.68	-53.83
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)OC(C[NH3+])=C1	REAL250004949007	0	31	0.0	-82.37	285.80	-3.37	-85.74
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)OC(CN)=C1	REAL250004949007	1	30	-1.0	-57.64	282.34	-3.76	-61.40
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949008	0	31	0.0	-50.31	280.06	-3.92	-54.23
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949009	0	34	0.0	-57.26	301.06	-0.93	-58.19
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949010	0	35	0.0	-61.65	299.06	-1.17	-62.82
NCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)N=CO1	REAL250004949011	0	26	-1.0	-54.61	255.35	-7.96	-62.57
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)N=CO1	REAL250004949011	1	27	0.0	-61.33	258.81	-7.57	-68.90
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1(F)F	REAL250004949012	0	28	0.0	-63.01	263.81	-3.66	-66.67
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004949013	0	35	0.0	-60.67	288.76	-1.47	-62.14
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949014	0	35	0.0	-61.94	304.49	-1.17	-63.11
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949015	0	37	0.0	-71.84	295.72	-1.85	-73.69
CN1N=CC(N)=C1CCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949016	0	33	-1.0	-50.46	303.52	-3.30	-53.76
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004949017	0	29	0.0	-44.27	250.98	-2.45	-46.72
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949018	0	34	0.0	-58.75	288.53	-1.84	-60.59
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=N1	REAL250004949019	0	34	0.0	-90.68	310.25	-3.52	-94.20
O=C([N-]S(=O)(=O)C1=NC=CN1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004949020	0	32	0.0	-42.68	264.07	-1.18	-43.86
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004949021	0	32	0.0	-61.85	267.10	-2.28	-64.13
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004949022	0	31	-1.0	-89.24	270.35	-2.13	-91.37
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004949022	1	32	0.0	-46.05	273.91	-1.65	-47.70
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC[NH2+]CC1	REAL250004949023	0	31	0.0	-69.40	267.05	-2.42	-71.82
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004949024	0	27	-1.0	-56.54	259.25	-2.29	-58.83
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=C1	REAL250004949025	0	27	-1.0	-57.11	259.12	-2.28	-59.39
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=C1	REAL250004949026	0	31	0.0	-89.51	284.97	-2.12	-91.63
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CCC[NH2+]C1	REAL250004949027	0	31	0.0	-62.28	266.93	-2.43	-64.71
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949028	0	33	-1.0	-49.02	302.62	-1.73	-50.75
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949029	0	32	-1.0	-52.03	280.00	-3.47	-55.50
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949029	1	33	0.0	-49.75	282.94	-3.17	-52.92
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949030	0	27	-1.0	-53.37	256.14	-8.60	-61.97
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949031	0	27	-1.0	-53.13	253.93	-1.94	-55.07
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=NC=C[N-]1	REAL250004949032	0	35	-1.0	-93.39	292.80	-1.82	-95.21
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949032	1	36	0.0	-49.34	295.53	-1.35	-50.69
N[C@H](C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CC=CC=C1	REAL250004949033	0	30	-1.0	-52.70	278.85	-2.52	-55.22
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949034	0	36	0.0	-78.63	311.95	-2.07	-80.70
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949035	0	32	-1.0	-48.60	273.47	-3.31	-51.91
NC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC1	REAL250004949036	0	30	-1.0	-49.85	263.94	-3.56	-53.41
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC1	REAL250004949036	1	31	0.0	-50.07	267.86	-3.35	-53.42
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CC=CC=C1	REAL250004949037	0	34	0.0	-45.18	299.72	-1.30	-46.48
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004949038	0	31	0.0	-80.26	284.97	-2.13	-82.39
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949039	0	33	0.0	-76.45	290.46	-2.85	-79.30
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=C1N	REAL250004949040	0	30	-1.0	-57.24	277.01	-1.52	-58.76
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=CC=C1N	REAL250004949041	0	30	-1.0	-58.31	276.90	-1.51	-59.82
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)C=C1	REAL250004949042	0	30	-1.0	-53.39	281.63	-1.70	-55.09
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004949043	0	30	-1.0	-53.42	281.63	-1.71	-55.13
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949044	0	34	0.0	-67.72	284.72	-1.68	-69.40
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004949045	0	28	-1.0	-91.74	254.53	-2.77	-94.51
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004949045	1	29	0.0	-46.28	258.15	-2.35	-48.63
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=CC=C2NCCC2=C1	REAL250004949046	0	31	-1.0	-57.85	284.12	-0.96	-58.81
CC(N)(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC1	REAL250004949047	0	30	-1.0	-52.46	267.66	-3.23	-55.69
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC1	REAL250004949047	1	31	0.0	-47.49	268.53	-2.87	-50.36
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949048	0	32	-1.0	-49.37	279.72	-3.36	-52.73
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949048	1	33	0.0	-50.43	280.65	-3.10	-53.53
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC12CC[NH2+]CC2	REAL250004949049	0	35	0.0	-69.68	293.85	-1.05	-70.73
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949050	0	28	0.0	-69.55	263.37	-7.35	-76.90
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949050	1	27	-1.0	-48.91	260.07	-7.76	-56.67
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949051	0	33	0.0	-67.18	280.45	-4.54	-71.72
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=NC=C[N-]1	REAL250004949052	0	30	-1.0	-87.99	275.94	-1.96	-89.95
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949052	1	31	0.0	-46.10	279.50	-1.48	-47.58
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004949053	0	34	0.0	-65.62	281.12	-2.93	-68.55
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949054	0	31	0.0	-56.03	279.37	-1.77	-57.80
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949055	0	30	-1.0	-48.68	279.42	-1.27	-49.95
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949056	0	33	0.0	-56.21	286.55	-1.96	-58.17
COC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]CC1	REAL250004949057	0	35	0.0	-58.48	285.94	-3.60	-62.08
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)[C@H]1CCCC[NH2+]1	REAL250004949058	0	30	-1.0	-89.49	263.94	-2.73	-92.22
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1CCCC[NH2+]1	REAL250004949058	1	31	0.0	-43.38	267.03	-2.16	-45.54
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949059	0	30	-1.0	-48.75	287.57	-3.51	-52.26
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949059	1	31	0.0	-51.88	288.71	-3.20	-55.08
N[C@@H](C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CC=CC=C1	REAL250004949060	0	30	-1.0	-50.70	278.88	-2.52	-53.22
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)[C@@H]1CCCC[NH2+]1	REAL250004949061	0	30	-1.0	-89.66	263.94	-2.73	-92.39
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1CCCC[NH2+]1	REAL250004949061	1	31	0.0	-44.96	267.02	-2.16	-47.12
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949062	0	30	-1.0	-49.40	287.57	-3.51	-52.91
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949062	1	31	0.0	-53.52	288.71	-3.20	-56.72
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949063	0	32	-1.0	-51.27	275.02	-3.18	-54.45
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949063	1	33	0.0	-50.38	278.10	-2.86	-53.24
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004949064	0	29	0.0	-72.81	260.79	-2.39	-75.20
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949065	0	31	0.0	-43.46	268.20	-2.15	-45.61
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949066	0	37	0.0	-70.78	307.13	-1.00	-71.78
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C[NH2+]CCO1	REAL250004949067	0	29	0.0	-66.91	259.11	-3.61	-70.52
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CNCCO1	REAL250004949067	1	28	-1.0	-53.38	255.94	-4.97	-58.35
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949068	0	33	-1.0	-49.05	302.62	-1.73	-50.78
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949069	0	37	0.0	-74.14	307.14	-0.99	-75.13
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949070	0	35	0.0	-71.64	301.45	-1.95	-73.59
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1CSC[NH2+]1	REAL250004949071	0	25	-1.0	-90.17	245.09	-3.66	-93.83
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CSCN1	REAL250004949071	1	25	-1.0	-49.61	247.37	-4.37	-53.98
COCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949072	0	30	-1.0	-52.30	274.56	-5.70	-58.00
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949073	0	32	-1.0	-48.26	285.84	-3.18	-51.44
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949073	1	33	0.0	-50.21	286.97	-2.88	-53.09
NC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CC=CC=C1	REAL250004949074	0	30	-1.0	-50.66	278.87	-2.52	-53.18
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949075	0	34	0.0	-69.47	284.70	-1.70	-71.17
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CC=CC=C1	REAL250004949076	0	34	0.0	-52.95	298.12	-0.94	-53.89
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]CC1	REAL250004949077	0	34	0.0	-57.58	280.76	-2.02	-59.60
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC[NH2+]C1	REAL250004949078	0	34	0.0	-49.84	280.74	-1.79	-51.63
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]C1	REAL250004949079	0	31	0.0	-55.59	267.21	-2.69	-58.28
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]C1	REAL250004949080	0	34	0.0	-51.87	282.18	-1.43	-53.30
NC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=CC=C1F	REAL250004949081	0	27	-1.0	-50.77	264.68	-2.19	-52.96
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004949082	0	34	0.0	-79.83	287.66	-2.77	-82.60
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004949083	0	34	0.0	-62.28	281.12	-2.93	-65.21
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949084	0	33	0.0	-47.54	278.20	-3.04	-50.58
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=N1	REAL250004949085	0	26	-1.0	-54.18	254.11	-3.21	-57.39
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)C=[NH+]1	REAL250004949085	1	26	-1.0	-98.27	253.71	-3.22	-101.49
O=C([N-]S(=O)(=O)C1=NC=CN1)C1COCCN1	REAL250004949086	0	28	-1.0	-49.88	255.22	-5.93	-55.81
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1COCC[NH2+]1	REAL250004949086	1	28	-1.0	-88.13	254.62	-5.05	-93.18
CC1(C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)CCC[NH2+]1	REAL250004949087	0	30	-1.0	-87.95	263.92	-2.92	-90.87
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC[NH2+]1	REAL250004949087	1	31	0.0	-48.51	267.03	-2.41	-50.92
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949088	0	32	0.0	-44.17	276.07	-3.81	-47.98
O=C(CC1COCCN1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949088	1	31	-1.0	-53.43	275.51	-4.94	-58.37
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1COCCN1	REAL250004949089	0	28	-1.0	-49.46	255.20	-5.94	-55.40
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)[C@@H]1COCC[NH2+]1	REAL250004949089	1	28	-1.0	-88.15	254.63	-5.04	-93.19
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)S1	REAL250004949090	0	23	-1.0	-54.49	245.55	-4.15	-58.64
NCC1=NC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=CS1	REAL250004949091	0	26	-1.0	-56.95	267.75	-5.66	-62.61
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=CS1	REAL250004949091	1	27	0.0	-83.06	271.22	-5.26	-88.32
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949092	0	33	0.0	-65.61	281.82	-3.25	-68.86
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949093	0	26	-1.0	-49.98	263.59	-3.94	-53.92
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)SC(N)=N1	REAL250004949094	0	26	-1.0	-54.17	262.61	-3.52	-57.69
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949095	0	34	0.0	-49.49	306.29	-2.32	-51.81
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)CCC[NH2+]1	REAL250004949096	0	34	-1.0	-91.70	293.88	-1.14	-92.84
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC[NH2+]1	REAL250004949096	1	35	0.0	-47.89	296.88	-0.64	-48.53
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949097	0	31	-1.0	-59.21	282.17	-5.08	-64.29
O=C(CN1CC[NH2+]CC1=O)[N-]S(=O)(=O)C1=NC=C[N-]1	REAL250004949097	1	31	-1.0	-131.10	282.00	-4.18	-135.28
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1CCCCC[NH2+]1	REAL250004949098	0	33	-1.0	-87.09	275.49	-2.23	-89.32
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CCCCC[NH2+]1	REAL250004949098	1	34	0.0	-41.98	279.05	-1.75	-43.73
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C(O)=C1	REAL250004949099	0	28	-1.0	-59.03	267.88	-3.73	-62.76
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)O1	REAL250004949100	0	28	0.0	-81.56	267.90	-4.04	-85.60
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)O1	REAL250004949100	1	27	-1.0	-54.64	264.44	-4.44	-59.08
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C12CCC(CC1)[NH2+]2	REAL250004949101	0	31	-1.0	-89.62	270.01	-2.74	-92.36
O=C([N-]S(=O)(=O)C1=NC=CN1)C12CCC(CC1)[NH2+]2	REAL250004949101	1	32	0.0	-48.77	273.57	-2.25	-51.02
O=C([N-]S(=O)(=O)C1=NC=CN1)C1(F)CC[NH2+]C1	REAL250004949102	0	28	0.0	-58.65	254.27	-3.17	-61.82
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949103	0	33	0.0	-64.96	280.01	-4.84	-69.80
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=NC=C[N-]1	REAL250004949104	0	34	-1.0	-89.16	300.35	-3.17	-92.33
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949104	1	35	0.0	-46.88	303.91	-2.69	-49.57
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC1	REAL250004949105	0	31	0.0	-46.60	268.86	-2.60	-49.20
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949106	0	27	-1.0	-47.90	260.84	-1.88	-49.78
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949107	0	33	-1.0	-49.83	291.35	-1.53	-51.36
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=C1	REAL250004949108	0	33	-1.0	-51.02	300.28	-1.84	-52.86
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C[NH2+]CC12CC2	REAL250004949109	0	32	0.0	-64.57	278.98	-2.05	-66.62
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949110	0	26	-1.0	-47.23	254.29	-4.31	-51.54
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949111	0	33	0.0	-72.59	272.40	-3.20	-75.79
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC12CC[NH2+]C2	REAL250004949112	0	32	0.0	-68.87	278.16	-1.75	-70.62
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C[NH2+]CCC1(F)F	REAL250004949113	0	31	0.0	-73.92	276.12	-2.32	-76.24
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1([NH2+]C2CC2)CCC1	REAL250004949114	0	34	-1.0	-92.99	292.69	-0.54	-93.53
O=C([N-]S(=O)(=O)C1=NC=CN1)C1([NH2+]C2CC2)CCC1	REAL250004949114	1	35	0.0	-50.35	296.25	-0.05	-50.40
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=N1	REAL250004949115	0	29	0.0	-71.91	275.31	-4.93	-76.84
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=N1	REAL250004949115	1	28	-1.0	-48.11	271.84	-5.33	-53.44
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949116	0	27	-1.0	-49.85	259.43	-3.35	-53.20
CN1N=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=C1N	REAL250004949117	0	27	-1.0	-60.98	262.62	-3.87	-64.85
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949118	0	30	-1.0	-55.85	275.26	-1.61	-57.46
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=NC=C[N-]1	REAL250004949119	0	38	-1.0	-95.43	286.99	-0.92	-96.35
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949119	1	39	0.0	-44.51	313.33	-0.68	-45.19
C[NH2+]C(C(=O)[N-]S(=O)(=O)C1=NC=C[N-]1)C1=CN(C)N=C1	REAL250004949120	0	33	-1.0	-90.31	301.92	-3.18	-93.49
CNC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CN(C)N=C1	REAL250004949120	1	33	-1.0	-57.40	306.00	-3.91	-61.31
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949121	0	35	0.0	-57.09	300.79	-3.44	-60.53
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949122	0	35	-1.0	-48.56	299.84	-2.79	-51.35
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949122	1	36	0.0	-49.58	300.85	-2.51	-52.09
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=C[N-]1	REAL250004949123	0	32	-1.0	-87.48	283.55	-2.08	-89.56
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949123	1	33	0.0	-45.34	287.11	-1.60	-46.94
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949124	0	31	-1.0	-55.75	291.18	-4.56	-60.31
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)CCC1	REAL250004949125	0	30	-1.0	-90.00	262.09	-2.69	-92.69
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC1	REAL250004949125	1	31	0.0	-46.83	265.58	-2.17	-49.00
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=C[N-]1	REAL250004949126	0	32	-1.0	-87.65	282.65	-2.27	-89.92
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949126	1	33	0.0	-44.30	286.21	-1.78	-46.08
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=NC=C[N-]1	REAL250004949127	0	30	-1.0	-86.23	271.14	-2.30	-88.53
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949127	1	31	0.0	-42.60	274.70	-1.81	-44.41
NC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CSC=N1	REAL250004949128	0	26	-1.0	-56.75	266.50	-5.61	-62.36
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949129	0	32	0.0	-73.23	278.99	-3.08	-76.31
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949130	0	34	0.0	-47.55	277.17	-1.61	-49.16
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)N=N1	REAL250004949131	0	30	0.0	-88.87	284.52	-5.75	-94.62
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949132	0	31	0.0	-67.08	268.47	-2.39	-69.47
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[NH2+]CCO1	REAL250004949133	0	29	0.0	-64.98	259.11	-3.61	-68.59
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1CNCCO1	REAL250004949133	1	28	-1.0	-53.30	255.93	-4.97	-58.27
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=N1	REAL250004949134	0	26	-1.0	-58.95	255.15	-3.32	-62.27
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC1	REAL250004949135	0	31	0.0	-47.40	266.71	-3.30	-50.70
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C[NH2+]CCO1	REAL250004949136	0	32	0.0	-52.02	273.12	-3.96	-55.98
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CNC2=CC=CC=C21	REAL250004949137	0	31	-1.0	-53.55	283.48	-1.27	-54.82
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949138	0	30	-1.0	-48.34	274.96	-3.24	-51.58
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949138	1	31	0.0	-48.90	275.41	-2.88	-51.78
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949139	0	34	0.0	-70.22	291.37	-1.63	-71.85
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=CC=C2C[NH2+]CC2=C1	REAL250004949140	0	32	0.0	-84.46	288.06	-0.85	-85.31
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=N1	REAL250004949141	0	25	-1.0	-57.14	249.87	-5.17	-62.31
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949142	0	33	-1.0	-48.13	298.65	-2.62	-50.75
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949142	1	34	0.0	-50.75	299.78	-2.32	-53.07
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1C[NH2+]CCO1	REAL250004949143	0	29	0.0	-65.00	259.11	-3.61	-68.61
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1CNCCO1	REAL250004949143	1	28	-1.0	-53.59	255.93	-4.97	-58.56
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949144	0	36	0.0	-46.13	291.61	-2.55	-48.68
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC1	REAL250004949145	0	34	0.0	-50.10	281.82	-1.98	-52.08
NC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCC1	REAL250004949146	0	30	-1.0	-52.20	269.36	-3.52	-55.72
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCC1	REAL250004949146	1	31	0.0	-49.50	271.87	-3.11	-52.61
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949147	0	30	-1.0	-52.05	278.23	-1.60	-53.65
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=CC=C2CCNC2=C1	REAL250004949148	0	31	-1.0	-57.93	284.13	-0.99	-58.92
CC1(C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)CCCC[NH2+]1	REAL250004949149	0	33	-1.0	-91.03	276.22	-2.11	-93.14
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC[NH2+]1	REAL250004949149	1	34	0.0	-50.78	279.78	-1.63	-52.41
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)N=C1	REAL250004949150	0	26	-1.0	-60.50	255.01	-4.17	-64.67
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949151	0	31	0.0	-48.46	276.42	-2.01	-50.47
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CCC[NH2+]CC1	REAL250004949152	0	34	0.0	-70.71	278.30	-1.96	-72.67
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)C1	REAL250004949153	0	33	-1.0	-90.12	284.79	-2.11	-92.23
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949153	1	34	0.0	-43.72	288.35	-1.63	-45.35
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CCCC[NH2+]C1	REAL250004949154	0	34	0.0	-59.50	278.06	-1.88	-61.38
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=CC=N1	REAL250004949155	0	30	0.0	-71.81	280.30	-3.97	-75.78
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=CC=N1	REAL250004949155	1	29	-1.0	-51.11	276.84	-4.38	-55.49
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949156	0	33	0.0	-69.66	290.70	-1.75	-71.41
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)N=N1	REAL250004949157	0	33	0.0	-87.95	306.02	-4.99	-92.94
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=C1	REAL250004949158	0	34	0.0	-87.13	302.65	-1.39	-88.52
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=CC=CC2=C1CCN2	REAL250004949159	0	31	-1.0	-56.88	282.08	-1.01	-57.89
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)N=C1	REAL250004949160	0	29	-1.0	-59.27	275.12	-3.32	-62.59
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004949161	0	30	-1.0	-56.80	279.15	-1.37	-58.17
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949162	0	35	-1.0	-48.55	303.40	-2.68	-51.23
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949162	1	36	0.0	-50.36	304.54	-2.37	-52.73
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949163	0	34	0.0	-56.21	283.74	-2.90	-59.11
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2CCC1[NH2+]C2	REAL250004949164	0	35	0.0	-42.90	283.70	-1.25	-44.15
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949165	0	36	0.0	-46.19	291.62	-2.55	-48.74
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949166	0	37	0.0	-43.83	308.91	-1.11	-44.94
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)[C@@H]1CSC[NH2+]1	REAL250004949167	0	25	-1.0	-90.16	245.09	-3.66	-93.82
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1CSCN1	REAL250004949167	1	25	-1.0	-49.05	247.54	-4.53	-53.58
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NC=C[N-]1	REAL250004949168	0	30	-1.0	-93.17	266.09	-2.96	-96.13
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949168	1	31	0.0	-47.79	269.65	-2.47	-50.26
O=C([N-]S(=O)(=O)C1=NC=CN1)C1(C2CC[NH2+]CC2)CC1	REAL250004949169	0	38	0.0	-62.57	312.56	-0.31	-62.88
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949170	0	27	-1.0	-51.70	256.14	-8.60	-60.30
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949171	0	33	-1.0	-50.91	284.53	-2.92	-53.83
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949171	1	34	0.0	-52.34	286.58	-2.75	-55.09
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949172	0	36	-1.0	-54.22	295.92	-2.29	-56.51
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949172	1	37	0.0	-50.78	296.39	-2.00	-52.78
O=C([N-]S(=O)(=O)C1=NC=CN1)C1NOC2CCCC21	REAL250004949173	0	32	-1.0	-52.24	281.49	-3.07	-55.31
NC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCOC1	REAL250004949174	0	31	-1.0	-50.30	275.98	-5.34	-55.64
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCOC1	REAL250004949174	1	32	0.0	-57.50	271.97	-4.82	-62.32
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949175	0	36	0.0	-47.51	296.23	-2.41	-49.92
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949176	0	37	0.0	-62.03	307.20	-0.74	-62.77
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=C1	REAL250004949177	0	34	0.0	-91.70	306.48	-1.34	-93.04
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949178	0	32	-1.0	-52.06	298.30	-3.93	-55.99
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949178	1	33	0.0	-58.32	299.43	-3.62	-61.94
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949179	0	29	-1.0	-50.09	273.92	-4.71	-54.80
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC1	REAL250004949180	0	37	0.0	-66.89	304.79	-1.97	-68.86
O=C([N-]S(=O)(=O)C1=NC=CN1)C1NCCC2=C1C=CO2	REAL250004949181	0	31	-1.0	-54.92	282.64	-3.30	-58.22
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1[NH2+]CCC2=C1C=CO2	REAL250004949181	1	31	-1.0	-98.01	279.87	-2.11	-100.12
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949182	0	29	0.0	-46.29	255.17	-5.80	-52.09
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C2NCCOC21	REAL250004949183	0	29	-1.0	-52.42	255.62	-5.23	-57.65
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C2[NH2+]CCOC21	REAL250004949183	1	30	0.0	-61.35	266.95	-4.09	-65.44
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949184	0	31	0.0	-46.37	276.01	-5.23	-51.60
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C2CCC[NH2+]C21	REAL250004949185	0	32	0.0	-60.75	275.79	-1.68	-62.43
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949186	0	33	0.0	-47.88	294.72	-3.51	-51.39
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949187	0	33	-1.0	-53.85	279.94	-3.06	-56.91
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949187	1	34	0.0	-55.18	282.04	-2.74	-57.92
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1N	REAL250004949188	0	26	-1.0	-51.36	260.90	-3.90	-55.26
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949189	0	34	0.0	-63.84	283.40	-2.25	-66.09
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949190	0	30	0.0	-47.11	275.79	-5.49	-52.60
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949190	1	29	-1.0	-47.82	272.33	-5.88	-53.70
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949191	0	37	0.0	-64.84	292.06	-1.61	-66.45
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004949192	0	30	0.0	-79.62	279.99	-3.95	-83.57
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949193	0	26	-1.0	-46.84	256.80	-4.28	-51.12
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCOC1	REAL250004949194	0	35	0.0	-58.53	294.05	-3.80	-62.33
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949195	0	37	0.0	-59.66	307.21	-0.74	-60.40
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949196	0	36	-1.0	-49.78	297.43	-2.54	-52.32
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949196	1	37	0.0	-52.55	305.66	-2.26	-54.81
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=NC=CN3)(C1)CO2	REAL250004949197	0	33	0.0	-76.44	291.36	-4.67	-81.11
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949198	0	31	-1.0	-54.48	279.77	-5.18	-59.66
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949199	0	37	0.0	-62.84	294.83	-2.22	-65.06
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCC1	REAL250004949200	0	37	0.0	-60.80	304.88	-1.73	-62.53
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004949201	0	31	0.0	-58.27	279.74	-2.38	-60.65
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949202	0	32	0.0	-78.35	279.75	-3.94	-82.29
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=C2C[NH2+]CCN2C=N1	REAL250004949203	0	32	0.0	-79.62	285.34	-1.84	-81.46
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=C2CNCCN2C=N1	REAL250004949203	1	31	-1.0	-63.40	282.22	-3.19	-66.59
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949204	0	32	-1.0	-54.72	292.97	-2.88	-57.60
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C[NH2+]CC12CCC2	REAL250004949205	0	35	0.0	-64.26	292.77	-1.64	-65.90
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949206	0	34	0.0	-62.94	291.37	-1.37	-64.31
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949207	0	32	-1.0	-48.25	285.84	-3.18	-51.43
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949207	1	33	0.0	-49.06	286.97	-2.89	-51.95
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949208	0	32	-1.0	-48.07	297.57	-3.50	-51.57
NC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=CC=N1	REAL250004949209	0	26	-1.0	-52.46	254.49	-3.19	-55.65
NC(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949210	0	37	-1.0	-51.60	312.49	-1.39	-52.99
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949210	1	38	0.0	-53.77	315.70	-1.11	-54.88
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2)CCOC1	REAL250004949211	0	35	0.0	-71.55	296.07	-4.57	-76.12
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC[NH2+]1	REAL250004949212	0	37	0.0	-61.22	306.02	-1.24	-62.46
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)CC(OC)C1	REAL250004949213	0	34	-1.0	-86.49	297.13	-3.73	-90.22
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC(OC)C1	REAL250004949213	1	35	0.0	-41.13	296.68	-2.82	-43.95
N[C@]1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[C@H](O)C1	REAL250004949214	0	31	-1.0	-54.42	274.41	-6.91	-61.33
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)[NH2+]C1	REAL250004949215	0	36	-1.0	-87.50	298.23	-1.63	-89.13
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)[NH2+]C1	REAL250004949215	1	37	0.0	-42.99	301.78	-1.15	-44.14
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004949216	0	30	-1.0	-52.48	269.95	-3.70	-56.18
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C12COC(C[NH2+]1)C2	REAL250004949217	0	29	-1.0	-86.72	261.86	-5.05	-91.77
O=C([N-]S(=O)(=O)C1=NC=CN1)C12COC(C[NH2+]1)C2	REAL250004949217	1	30	0.0	-46.79	264.19	-4.48	-51.27
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C[NH2+]CCC12CCC2	REAL250004949218	0	38	0.0	-65.40	303.73	-0.73	-66.13
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949219	0	31	0.0	-70.06	268.67	-3.41	-73.47
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949220	0	29	-1.0	-47.63	277.57	-2.89	-50.52
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=CCC[NH2+]C1	REAL250004949221	0	29	0.0	-66.75	258.36	-2.38	-69.13
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C[NH2+]CC2=CNN=C21	REAL250004949222	0	32	0.0	-70.23	284.31	-3.82	-74.05
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CNCC2=CNN=C21	REAL250004949222	1	31	-1.0	-58.34	281.17	-5.21	-63.55
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949223	0	35	0.0	-49.77	279.74	-2.10	-51.87
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1CCC[NH2+]C1	REAL250004949224	0	31	0.0	-61.45	267.06	-2.47	-63.92
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)SC=C1	REAL250004949225	0	28	0.0	-50.60	269.95	-3.12	-53.72
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949226	0	32	0.0	-71.71	284.51	-2.67	-74.38
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004949227	0	35	0.0	-67.68	297.86	-1.15	-68.83
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C12CC(C[NH2+]1)CCC2	REAL250004949228	0	34	-1.0	-90.29	279.72	-1.99	-92.28
O=C([N-]S(=O)(=O)C1=NC=CN1)C12CC(C[NH2+]1)CCC2	REAL250004949228	1	35	0.0	-45.27	283.28	-1.50	-46.77
CC1=C(C(N)C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=NN1C	REAL250004949229	0	33	-1.0	-52.47	298.54	-4.10	-56.57
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949230	0	35	0.0	-73.60	298.39	-2.51	-76.11
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=CO1	REAL250004949231	0	28	0.0	-56.84	264.31	-4.10	-60.94
NCC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=CO1	REAL250004949231	1	27	-1.0	-56.56	260.84	-4.51	-61.07
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949232	0	38	0.0	-45.38	316.02	-0.41	-45.79
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004949233	0	34	-1.0	-88.49	287.34	-1.71	-90.20
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004949233	1	35	0.0	-42.68	291.07	-1.19	-43.87
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949234	0	34	0.0	-64.29	287.76	-1.84	-66.13
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004949235	0	37	0.0	-74.76	298.85	-1.87	-76.63
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949236	0	35	0.0	-43.15	300.62	-0.85	-44.00
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949237	0	28	-1.0	-48.85	265.73	-2.14	-50.99
NC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC(F)(F)C1	REAL250004949238	0	30	-1.0	-50.40	282.61	-3.35	-53.75
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC(F)(F)C1	REAL250004949238	1	31	0.0	-57.85	278.96	-2.82	-60.67
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949239	0	31	-1.0	-50.39	279.46	-5.23	-55.62
CC(C)(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CC[NH2+]CC1	REAL250004949240	0	38	0.0	-68.08	311.70	-0.80	-68.88
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949241	0	33	-1.0	-51.55	301.42	-3.97	-55.52
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949242	0	34	-1.0	-48.55	295.52	-4.30	-52.85
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949242	1	35	0.0	-52.02	298.78	-4.41	-56.43
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949243	0	34	0.0	-47.56	277.19	-1.61	-49.17
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CCSC1	REAL250004949244	0	32	0.0	-43.78	282.08	-2.83	-46.61
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949245	0	34	0.0	-64.29	287.76	-1.85	-66.14
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949246	0	28	0.0	-77.53	270.49	-3.84	-81.37
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC1	REAL250004949247	0	31	0.0	-46.58	268.87	-2.61	-49.19
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC1	REAL250004949248	0	31	0.0	-45.25	273.05	-2.81	-48.06
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949249	0	31	0.0	-45.47	274.89	-2.15	-47.62
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)C[NH2+]C1	REAL250004949250	0	32	0.0	-62.85	281.69	-2.43	-65.28
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949251	0	37	0.0	-63.67	302.63	-1.44	-65.11
C=CC1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]CC1	REAL250004949252	0	38	0.0	-71.57	301.73	-1.14	-72.71
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1CC2(CCCC2)C[NH2+]1	REAL250004949253	0	37	-1.0	-90.51	306.39	-1.28	-91.79
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2(CCCC2)C[NH2+]1	REAL250004949253	1	38	0.0	-46.27	309.81	-0.87	-47.14
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C[NH2+]1	REAL250004949254	0	34	0.0	-47.39	281.74	-1.75	-49.14
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004949255	0	37	-1.0	-96.07	297.20	-1.53	-97.60
O=C([N-]S(=O)(=O)C1=NC=CN1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004949255	1	38	0.0	-51.32	298.24	-0.43	-51.75
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1CCC2(CCC2)C[NH2+]1	REAL250004949256	0	37	-1.0	-87.26	308.17	-1.00	-88.26
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CCC2(CCC2)C[NH2+]1	REAL250004949256	1	38	0.0	-43.12	311.73	-0.51	-43.63
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)OC=C1	REAL250004949257	0	28	0.0	-54.47	262.68	-4.17	-58.64
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004949258	0	38	0.0	-64.36	321.68	-0.34	-64.70
NC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC2CCC1C2	REAL250004949259	0	37	-1.0	-48.96	300.30	-1.63	-50.59
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC2CCC1C2	REAL250004949259	1	38	0.0	-49.87	301.69	-1.28	-51.15
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)[NH2+]C1	REAL250004949260	0	33	-1.0	-97.30	277.25	-2.32	-99.62
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)[NH2+]C1	REAL250004949260	1	34	0.0	-50.39	280.82	-1.83	-52.22
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949261	0	30	0.0	-55.59	280.17	-4.21	-59.80
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949261	1	29	-1.0	-50.26	276.89	-4.54	-54.80
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949262	0	32	-1.0	-49.55	272.50	-3.52	-53.07
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949262	1	33	0.0	-48.97	273.34	-3.26	-52.23
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1CC2(CCC2)C[NH2+]1	REAL250004949263	0	34	-1.0	-90.12	292.47	-1.75	-91.87
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2(CCC2)C[NH2+]1	REAL250004949263	1	35	0.0	-43.77	296.03	-1.27	-45.04
O=C([N-]S(=O)(=O)C1=NC=CN1)C1(CF)CC[NH2+]C1	REAL250004949264	0	31	0.0	-46.60	272.51	-2.60	-49.20
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)[NH2+]C1	REAL250004949265	0	33	-1.0	-97.30	277.23	-2.31	-99.61
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)[NH2+]C1	REAL250004949265	1	34	0.0	-49.24	280.81	-1.83	-51.07
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949266	0	38	0.0	-52.58	303.25	-0.90	-53.48
NC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC(C(F)F)C1	REAL250004949267	0	30	-1.0	-48.13	278.34	-3.34	-51.47
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC(C(F)F)C1	REAL250004949267	1	31	0.0	-47.15	281.09	-3.09	-50.24
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949268	0	31	0.0	-70.25	280.71	-5.03	-75.28
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1[NH2+]CCC12CC2	REAL250004949269	0	31	-1.0	-95.08	273.37	-2.08	-97.16
O=C([N-]S(=O)(=O)C1=NC=CN1)C1[NH2+]CCC12CC2	REAL250004949269	1	32	0.0	-48.60	276.93	-1.59	-50.19
O=C([N-]S(=O)(=O)C1=NC=CN1)C1(C2=CC[NH2+]CC2)CC1	REAL250004949270	0	36	0.0	-69.63	310.41	-0.57	-70.20
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004949271	0	37	0.0	-84.42	305.92	-2.01	-86.43
NC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCCCC1	REAL250004949272	0	36	-1.0	-50.26	288.23	-1.77	-52.03
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCCCC1	REAL250004949272	1	37	0.0	-51.04	289.63	-2.49	-53.53
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004949273	0	34	-1.0	-98.25	280.62	-1.84	-100.09
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004949273	1	35	0.0	-47.73	286.43	-1.51	-49.24
NC1=CN(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)N=C1	REAL250004949274	0	27	-1.0	-56.79	262.38	-4.27	-61.06
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949275	0	32	0.0	-70.75	284.34	-2.70	-73.45
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949276	0	31	0.0	-69.50	276.39	-3.22	-72.72
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949277	0	34	0.0	-75.30	295.24	-2.45	-77.75
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]CC1	REAL250004949278	0	36	0.0	-59.06	302.44	-0.47	-59.53
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949279	0	31	0.0	-71.80	273.10	-3.30	-75.10
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC1	REAL250004949280	0	31	0.0	-52.75	268.28	-3.48	-56.23
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949281	0	29	-1.0	-46.77	273.92	-4.58	-51.35
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949282	0	38	0.0	-62.43	316.63	-0.42	-62.85
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC12CCC2	REAL250004949283	0	35	0.0	-63.48	301.15	-1.78	-65.26
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)[NH2+]1	REAL250004949284	0	33	-1.0	-86.53	284.47	-1.94	-88.47
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)[NH2+]1	REAL250004949284	1	34	0.0	-41.95	288.02	-1.47	-43.42
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949285	0	35	0.0	-47.32	283.46	-1.66	-48.98
O=C([N-]S(=O)(=O)C1=NC=CN1)C12CC1CC[NH2+]CC2	REAL250004949286	0	35	0.0	-71.87	290.69	-1.15	-73.02
NC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCCCO1	REAL250004949287	0	34	-1.0	-52.60	294.53	-4.23	-56.83
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2(C1)CCC[NH2+]2	REAL250004949288	0	35	0.0	-40.79	290.14	-0.96	-41.75
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949289	0	33	0.0	-66.43	283.88	-2.88	-69.31
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004949290	0	31	0.0	-66.56	274.36	-2.98	-69.54
NC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC2CC21	REAL250004949291	0	34	-1.0	-54.63	287.21	-2.48	-57.11
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCC2CC21	REAL250004949291	1	35	0.0	-51.23	287.30	-2.14	-53.37
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)C=C1	REAL250004949292	0	34	0.0	-80.57	307.35	-1.54	-82.11
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949293	0	34	0.0	-71.76	287.66	-2.78	-74.54
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949294	0	30	-1.0	-50.78	273.31	-5.54	-56.32
CN1C=C(CC(N)C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=N1	REAL250004949295	0	33	-1.0	-50.91	305.93	-3.97	-54.88
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC[NH2+]C1	REAL250004949296	0	34	0.0	-58.55	287.32	-1.90	-60.45
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)C1	REAL250004949297	0	33	-1.0	-89.69	285.88	-2.40	-92.09
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949297	1	34	0.0	-45.78	289.48	-1.89	-47.67
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)C1	REAL250004949298	0	33	-1.0	-90.71	285.76	-2.45	-93.16
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949298	1	34	0.0	-44.03	289.44	-1.89	-45.92
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCO1	REAL250004949299	0	32	0.0	-48.01	276.43	-4.60	-52.61
NC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC=CC1	REAL250004949300	0	28	-1.0	-49.52	256.49	-3.68	-53.20
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC=CC1	REAL250004949300	1	29	0.0	-51.04	259.92	-3.42	-54.46
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=NOC2=C1C[NH2+]CC2	REAL250004949301	0	31	0.0	-74.65	281.18	-2.69	-77.34
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=NOC2=C1CNCC2	REAL250004949301	1	30	-1.0	-57.23	278.08	-4.07	-61.30
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949302	0	27	0.0	-70.80	253.92	-4.38	-75.18
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949303	0	36	0.0	-60.89	297.04	-2.04	-62.93
CC(C)(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCC[NH2+]1	REAL250004949304	0	37	0.0	-61.63	299.43	-1.13	-62.76
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1CC2(CCC2)CC[NH2+]1	REAL250004949305	0	37	-1.0	-90.89	308.59	-1.02	-91.91
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2(CCC2)CC[NH2+]1	REAL250004949305	1	38	0.0	-46.11	312.15	-0.53	-46.64
NC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCCC1	REAL250004949306	0	33	-1.0	-49.16	284.30	-2.69	-51.85
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCCC1	REAL250004949306	1	34	0.0	-51.84	282.64	-2.38	-54.22
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949307	0	36	-1.0	-52.15	309.11	-2.36	-54.51
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949307	1	37	0.0	-51.92	306.49	-1.96	-53.88
NC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC2(CCC2)C1	REAL250004949308	0	37	-1.0	-52.05	317.63	-1.59	-53.64
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC2(CCC2)C1	REAL250004949308	1	38	0.0	-50.23	320.66	-1.25	-51.48
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949309	0	38	0.0	-88.74	308.77	-1.83	-90.57
CC(N)(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C(F)(F)F	REAL250004949310	0	26	-1.0	-46.24	256.85	-4.52	-50.76
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC2(CCC2)C1	REAL250004949311	0	38	0.0	-51.97	314.43	-1.72	-53.69
O=C([N-]S(=O)(=O)C1=NC=CN1)C1(CF)CC[NH2+]CC1	REAL250004949312	0	34	0.0	-64.73	286.32	-1.95	-66.68
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)C3=NC=CN3)(CC1)CC2	REAL250004949313	0	38	0.0	-85.36	307.61	-2.07	-87.43
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=N1	REAL250004949314	0	27	-1.0	-60.52	260.42	-4.44	-64.96
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1[NH2+]CCC12CCC2	REAL250004949315	0	34	-1.0	-97.43	288.55	-1.89	-99.32
O=C([N-]S(=O)(=O)C1=NC=CN1)C1[NH2+]CCC12CCC2	REAL250004949315	1	35	0.0	-46.86	290.84	-1.13	-47.99
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[C@@H]([NH3+])C1	REAL250004949316	0	34	0.0	-71.34	287.99	-2.90	-74.24
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004949317	0	36	0.0	-72.92	294.70	-0.74	-73.66
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949318	0	36	-1.0	-49.65	318.64	-3.96	-53.61
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949319	0	33	-1.0	-49.49	298.37	-4.71	-54.20
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)C1	REAL250004949320	0	33	-1.0	-90.83	285.79	-2.46	-93.29
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949320	1	34	0.0	-44.02	289.46	-1.92	-45.94
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)CO1	REAL250004949321	0	32	0.0	-70.60	281.25	-4.99	-75.59
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949322	0	31	0.0	-56.78	282.18	-1.93	-58.71
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949323	0	34	0.0	-69.87	284.70	-1.70	-71.57
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949324	0	35	-1.0	-48.49	295.74	-2.49	-50.98
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949324	1	36	0.0	-48.04	293.75	-2.45	-50.49
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CNCC(F)(F)C1	REAL250004949325	0	30	-1.0	-48.35	275.36	-3.62	-51.97
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1CC(F)(F)CC[NH2+]1	REAL250004949326	0	30	-1.0	-92.63	275.40	-2.60	-95.23
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC(F)(F)CC[NH2+]1	REAL250004949326	1	31	0.0	-47.67	278.94	-2.11	-49.78
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC2CCC1C2	REAL250004949327	0	38	0.0	-59.38	302.10	-2.03	-61.41
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949328	0	34	0.0	-71.73	287.65	-2.78	-74.51
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949329	0	35	0.0	-79.92	300.13	-4.44	-84.36
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C[NH2+]CC12CCCC2	REAL250004949330	0	38	0.0	-64.34	305.35	-1.16	-65.50
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949331	0	30	-1.0	-48.68	281.46	-4.99	-53.67
O=C([N-]S(=O)(=O)C1=NC=CN1)C(F)C1CC[NH2+]CC1	REAL250004949332	0	34	0.0	-65.48	288.83	-1.66	-67.14
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC1	REAL250004949333	0	37	0.0	-80.62	297.26	-2.33	-82.95
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949334	0	33	-1.0	-54.90	290.25	-2.11	-57.01
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004949335	0	30	0.0	-86.58	280.90	-4.04	-90.62
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949336	0	38	0.0	-62.28	280.88	-1.42	-63.70
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=NO1	REAL250004949337	0	26	-1.0	-55.75	258.93	-5.21	-60.96
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=NO1	REAL250004949337	1	27	0.0	-86.08	262.40	-4.81	-90.89
N[C@]1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C[C@@H]2CC[C@@H](C2)C1	REAL250004949338	0	37	-1.0	-49.74	293.30	-1.04	-50.78
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C[C@@H]2CC[C@@H](C2)C1	REAL250004949338	1	38	0.0	-48.05	297.84	-1.49	-49.54
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949339	0	31	0.0	-60.02	267.15	-3.22	-63.24
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949340	0	37	0.0	-56.67	305.90	-2.48	-59.15
O=C([N-]S(=O)(=O)C1=NC=CN1)C1(C2CC2)CC[NH2+]C1	REAL250004949341	0	35	0.0	-56.92	289.98	-1.07	-57.99
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949342	0	35	0.0	-75.56	293.66	-3.22	-78.78
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949343	0	35	0.0	-46.15	279.56	-2.08	-48.23
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2(C1)CC[NH2+]CC2	REAL250004949344	0	38	0.0	-77.57	311.77	-0.71	-78.28
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1[NH2+]CCC1C1CC1	REAL250004949345	0	34	-1.0	-98.54	292.49	-1.57	-100.11
O=C([N-]S(=O)(=O)C1=NC=CN1)C1[NH2+]CCC1C1CC1	REAL250004949345	1	35	0.0	-49.14	296.03	-1.08	-50.22
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949346	0	30	-1.0	-48.72	278.67	-3.44	-52.16
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NC=CN3)C[C@@H]12	REAL250004949347	0	29	0.0	-70.64	264.60	-3.31	-73.95
NC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC2CCC(C2)C1	REAL250004949348	0	37	-1.0	-49.32	293.26	-1.04	-50.36
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC2CCC(C2)C1	REAL250004949348	1	38	0.0	-58.73	286.90	-2.01	-60.74
N#CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCCNC1	REAL250004949349	0	31	-1.0	-50.21	281.04	-3.70	-53.91
N#CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC[NH2+]C1	REAL250004949349	1	32	0.0	-58.84	282.83	-2.52	-61.36
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=N1	REAL250004949350	0	34	0.0	-72.26	309.48	-3.42	-75.68
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949351	0	35	0.0	-66.33	299.39	-3.44	-69.77
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CO1	REAL250004949352	0	35	0.0	-75.69	300.44	-4.28	-79.97
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949353	0	36	0.0	-47.92	300.21	-2.28	-50.20
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)O1	REAL250004949354	0	32	0.0	-50.03	273.38	-3.06	-53.09
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=NN1	REAL250004949355	0	28	0.0	-88.75	266.55	-5.91	-94.66
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004949355	1	28	0.0	-71.45	266.65	-5.93	-77.38
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1	REAL250004949355	1	27	-1.0	-49.56	263.18	-6.33	-55.89
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949356	0	34	0.0	-43.58	284.99	-1.41	-44.99
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004949357	0	35	0.0	-70.84	290.82	-1.58	-72.42
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949358	0	33	0.0	-47.56	278.22	-3.04	-50.60
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949359	0	33	0.0	-44.64	275.71	-2.95	-47.59
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949360	0	34	0.0	-42.08	285.01	-1.41	-43.49
CC12CC(C(=O)[N-]S(=O)(=O)C3=NC=C[N-]3)(C1)[NH2+]C2	REAL250004949361	0	31	-1.0	-92.75	276.92	-2.78	-95.53
CC12CC(C(=O)[N-]S(=O)(=O)C3=NC=CN3)(C1)[NH2+]C2	REAL250004949361	1	32	0.0	-50.66	280.56	-2.31	-52.97
NC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CC=NS1	REAL250004949362	0	26	-1.0	-51.09	265.82	-4.74	-55.83
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949363	0	36	0.0	-47.54	300.09	-2.43	-49.97
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949364	0	34	0.0	-69.89	284.70	-1.70	-71.59
O=C([N-]S(=O)(=O)C1=NC=CN1)C1(C2CCC2)CC[NH2+]C1	REAL250004949365	0	38	0.0	-58.16	305.71	-0.54	-58.70
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C[NH2+]C2	REAL250004949366	0	32	0.0	-69.65	277.49	-1.91	-71.56
CC(C)(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CC[NH2+]C1	REAL250004949367	0	35	0.0	-61.74	297.91	-1.56	-63.30
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC[NH2+]C1	REAL250004949368	0	37	0.0	-47.91	292.88	-0.58	-48.49
O=C([N-]S(=O)(=O)C1=NC=CN1)C1(C2CCC[NH2+]2)CC1	REAL250004949369	0	35	0.0	-64.61	294.57	-0.61	-65.22
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949370	0	32	0.0	-48.61	268.00	-5.00	-53.61
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949371	0	31	0.0	-57.66	268.46	-3.42	-61.08
CC(C)(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC[NH2+]C1	REAL250004949372	0	37	0.0	-71.90	299.52	-1.66	-73.56
NC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC=CCC1	REAL250004949373	0	34	-1.0	-49.88	291.88	-2.30	-52.18
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC=CCC1	REAL250004949373	1	35	0.0	-52.50	293.84	-1.70	-54.20
NC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCSCC1	REAL250004949374	0	31	-1.0	-43.60	270.93	-2.02	-45.62
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCSCC1	REAL250004949374	1	32	0.0	-48.19	274.05	-1.75	-49.94
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=NC=CN3)(C1)OC2	REAL250004949375	0	30	0.0	-77.71	270.69	-5.61	-83.32
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949376	0	30	-1.0	-49.14	286.26	-3.42	-52.56
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=C1F	REAL250004949377	0	27	-1.0	-60.07	262.85	-2.18	-62.25
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2(C1)CC[NH2+]C2	REAL250004949378	0	35	0.0	-72.46	297.08	-1.34	-73.80
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004949379	0	38	0.0	-66.59	302.65	-0.77	-67.36
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)S1	REAL250004949380	0	26	-1.0	-52.68	268.20	-5.42	-58.10
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)S1	REAL250004949380	1	27	0.0	-79.38	271.66	-5.01	-84.39
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949381	0	31	0.0	-71.65	284.44	-4.06	-75.71
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949381	1	30	-1.0	-50.64	280.98	-4.47	-55.11
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949382	0	39	0.0	-57.75	313.59	-2.22	-59.97
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949383	0	30	-1.0	-47.52	277.67	-5.53	-53.05
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949384	0	30	-1.0	-55.29	282.50	-4.23	-59.52
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949384	1	30	-1.0	-50.10	282.18	-4.24	-54.34
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2(C1)CCC[NH2+]C2	REAL250004949385	0	38	0.0	-75.61	311.45	-0.69	-76.30
CC1(CC(=O)[N-]S(=O)(=O)C2=NC=CN2)CC[NH2+]C1	REAL250004949386	0	34	0.0	-58.28	283.05	-2.05	-60.33
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC1C1CCC[NH2+]C1	REAL250004949387	0	38	0.0	-51.73	312.58	-0.43	-52.16
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949388	0	30	0.0	-70.19	265.55	-3.77	-73.96
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)=NO1	REAL250004949389	0	30	0.0	-89.31	283.91	-4.04	-93.35
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949390	0	31	0.0	-51.90	268.40	-3.10	-55.00
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=NC=CN1)C1=CC=CN=C1	REAL250004949391	0	33	0.0	-48.33	294.62	-3.10	-51.43
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949392	0	32	0.0	-60.64	274.98	-3.09	-63.73
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004949393	0	32	0.0	-74.58	274.09	-2.06	-76.64
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CO1	REAL250004949394	0	32	0.0	-71.17	280.23	-5.06	-76.23
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC([NH3+])CCO1	REAL250004949395	0	35	0.0	-76.73	292.53	-4.62	-81.35
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=NC=CN3)C[C@H]12	REAL250004949396	0	35	0.0	-75.97	288.37	-2.16	-78.13
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=CC[NH2+]CCC1	REAL250004949397	0	32	0.0	-72.15	273.22	-1.71	-73.86
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC[NH2+]C12CCC2	REAL250004949398	0	35	0.0	-59.34	292.59	-1.53	-60.87
CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC([NH3+])C1	REAL250004949399	0	31	0.0	-69.30	271.53	-3.48	-72.78
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949400	0	32	0.0	-72.72	281.31	-2.56	-75.28
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004949401	0	33	0.0	-56.60	278.09	-4.12	-60.72
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)O1	REAL250004949402	0	35	0.0	-67.48	294.12	-2.31	-69.79
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)C1=COC2=C1C[NH2+]C2	REAL250004949403	0	28	-1.0	-125.51	267.37	-3.31	-128.82
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=COC2=C1CNC2	REAL250004949403	1	28	-1.0	-56.12	267.43	-4.34	-60.46
O=C([N-]S(=O)(=O)C1=NC=CN1)C1=COC2=C1C[NH2+]C2	REAL250004949403	1	29	0.0	-73.35	270.93	-2.83	-76.18
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=NC=CN3)C21	REAL250004949404	0	35	0.0	-46.63	276.79	-1.46	-48.09
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949405	0	34	0.0	-57.93	283.82	-2.09	-60.02
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C[NH2+]1	REAL250004949406	0	35	0.0	-60.59	295.55	-2.40	-62.99
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CCC1	REAL250004949407	0	34	0.0	-64.01	289.90	-2.92	-66.93
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC=CC1	REAL250004949408	0	32	0.0	-50.83	274.23	-2.06	-52.89
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC2CC1C[NH2+]C2	REAL250004949409	0	35	0.0	-43.31	275.75	-0.86	-44.17
O=C([N-]S(=O)(=O)C1=NC=CN1)C1CC[NH2+]C12CC2	REAL250004949410	0	32	0.0	-60.14	278.45	-1.99	-62.13
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949411	0	37	0.0	-61.28	305.06	-1.51	-62.79
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949412	0	31	0.0	-80.50	275.97	-3.26	-83.76
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949413	0	31	0.0	-74.08	278.78	-3.21	-77.29
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=NC=CN3)C[C@H]12	REAL250004949414	0	29	0.0	-77.42	263.32	-3.28	-80.70
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949415	0	31	0.0	-43.51	281.97	-1.98	-45.49
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C2	REAL250004949416	0	35	0.0	-57.81	289.00	-2.35	-60.16
NC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCCOC1	REAL250004949417	0	34	-1.0	-53.69	288.25	-4.63	-58.32
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CCCOC1	REAL250004949417	1	35	0.0	-52.05	290.53	-4.12	-56.17
O=C([N-]S(=O)(=O)C1=NC=CN1)C1C=CC[NH2+]C1	REAL250004949418	0	29	0.0	-61.42	258.53	-2.58	-64.00
NC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2)CC(F)(F)C1	REAL250004949419	0	27	-1.0	-45.14	260.38	-3.94	-49.08
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=NC=C[N-]1	REAL250004949420	0	31	-1.0	-88.25	271.92	-4.08	-92.33
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1	REAL250004949420	1	31	-1.0	-49.64	272.28	-4.91	-54.55
O=C([N-]S(=O)(=O)C1=NC=C[N-]1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004949421	0	31	-1.0	-91.48	267.20	-2.41	-93.89
O=C([N-]S(=O)(=O)C1=NC=CN1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004949421	1	32	0.0	-45.01	271.04	-1.94	-46.95
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)C1	REAL250004949422	0	34	-1.0	-96.36	289.11	-3.91	-100.27
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949422	1	35	0.0	-49.72	292.67	-3.42	-53.14
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NC=C[N-]2)C1	REAL250004949423	0	34	-1.0	-90.38	300.02	-3.56	-93.94
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2)C1	REAL250004949423	1	35	0.0	-45.66	304.13	-3.08	-48.74
NC(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC2CC2C1	REAL250004949424	0	34	-1.0	-49.32	296.09	-2.05	-51.37
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=CN1)C1CC2CC2C1	REAL250004949424	1	35	0.0	-55.43	291.67	-1.57	-57.00
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C=N1	REAL250004949425	0	31	0.0	-84.43	289.52	-4.25	-88.68
CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2)C[NH2+]1	REAL250004949426	0	31	0.0	-61.29	269.49	-2.52	-63.81
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949427	0	38	0.0	-60.97	310.15	-1.34	-62.31
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949428	0	31	-1.0	-52.02	276.72	-3.15	-55.17
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949428	1	32	0.0	-52.64	277.80	-2.86	-55.50
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949429	0	31	-1.0	-52.03	276.72	-3.15	-55.18
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949429	1	32	0.0	-54.34	276.84	-2.59	-56.93
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949430	0	32	0.0	-50.33	278.24	-2.47	-52.80
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949431	0	30	0.0	-48.61	263.80	-1.90	-50.51
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949432	0	32	0.0	-50.32	278.24	-2.47	-52.79
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)CC12	REAL250004949433	0	34	0.0	-68.35	283.96	-1.82	-70.17
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949434	0	33	0.0	-46.16	280.17	-1.09	-47.25
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)[C@H]2C[C@H]21	REAL250004949435	0	31	0.0	-78.42	274.60	-2.38	-80.80
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC2CCC1CC2	REAL250004949436	0	36	-1.0	-59.42	292.58	-1.85	-61.27
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC2CCC1CC2	REAL250004949436	1	37	0.0	-55.42	295.21	-1.50	-56.92
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004949437	0	33	0.0	-53.35	277.15	-1.28	-54.63
NC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1F	REAL250004949438	0	29	-1.0	-58.99	278.29	-2.04	-61.03
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C12CCC1CC[NH2+]2	REAL250004949439	0	30	-1.0	-88.13	264.07	-1.68	-89.81
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CCC1CC[NH2+]2	REAL250004949439	1	31	0.0	-53.22	267.50	-1.50	-54.72
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(N)=N1	REAL250004949440	0	26	-1.0	-58.19	255.70	-3.12	-61.31
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C12CC(C1)C[NH2+]2	REAL250004949441	0	27	-1.0	-89.70	250.35	-2.60	-92.30
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CC(C1)C[NH2+]2	REAL250004949441	1	28	0.0	-53.96	253.77	-2.42	-56.38
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C12CCC(C[NH2+]1)C2	REAL250004949442	0	30	-1.0	-89.90	265.06	-1.96	-91.86
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CCC(C[NH2+]1)C2	REAL250004949442	1	31	0.0	-51.85	268.73	-1.80	-53.65
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CC1C[NH2+]CCC2	REAL250004949443	0	34	0.0	-73.32	285.66	-0.89	-74.21
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949444	0	37	0.0	-79.10	312.14	-1.17	-80.27
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949445	0	29	-1.0	-51.53	272.33	-3.09	-54.62
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949445	1	30	0.0	-53.66	273.46	-2.79	-56.45
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949446	0	35	0.0	-50.48	299.74	-1.69	-52.17
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)S1	REAL250004949447	0	27	0.0	-87.60	271.77	-2.73	-90.33
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949448	0	35	0.0	-50.40	299.74	-1.69	-52.09
N#CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC[NH2+]CC1	REAL250004949449	0	34	0.0	-71.57	297.53	-1.26	-72.83
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949450	0	33	0.0	-66.56	286.57	-1.12	-67.68
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949451	0	31	0.0	-48.35	279.80	-1.34	-49.69
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949452	0	37	0.0	-73.09	284.74	-1.08	-74.17
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949453	0	30	0.0	-64.21	259.38	-2.30	-66.51
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CCC[NH2+]CC1	REAL250004949454	0	31	0.0	-78.60	268.43	-1.28	-79.88
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949455	0	35	0.0	-56.45	286.49	-2.73	-59.18
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949456	0	36	0.0	-52.48	285.29	-2.09	-54.57
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949457	0	33	0.0	-60.66	279.64	-1.95	-62.61
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949458	0	32	-1.0	-54.28	294.83	-0.49	-54.77
COCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]C1	REAL250004949459	0	34	0.0	-62.80	293.66	-2.86	-65.66
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949460	0	32	-1.0	-56.16	301.87	-2.35	-58.51
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949460	1	33	0.0	-64.57	303.00	-2.05	-66.62
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949461	0	28	0.0	-84.72	258.45	-3.09	-87.81
CN1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)NCC1=O	REAL250004949462	0	30	-1.0	-51.43	276.64	-5.24	-56.67
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=N[N-]C=N1	REAL250004949463	0	29	-1.0	-95.30	261.95	-2.83	-98.13
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949463	1	30	0.0	-53.76	265.43	-2.61	-56.37
CC(C)C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C(C)[NH3+]	REAL250004949464	0	35	0.0	-69.57	283.19	-1.83	-71.40
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949465	0	38	0.0	-52.03	294.77	-1.37	-53.40
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949466	0	29	-1.0	-56.38	278.42	-3.16	-59.54
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949466	1	30	0.0	-59.10	281.51	-2.83	-61.93
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949467	0	33	0.0	-75.38	279.12	-2.43	-77.81
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC12CCC[NH2+]C2	REAL250004949468	0	34	0.0	-75.80	292.13	-0.87	-76.67
CCC1(C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)CCC[NH2+]1	REAL250004949469	0	32	-1.0	-87.76	274.69	-1.14	-88.90
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC[NH2+]1	REAL250004949469	1	33	0.0	-51.42	278.12	-0.97	-52.39
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949470	0	30	0.0	-67.24	268.51	-1.92	-69.16
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CO1	REAL250004949471	0	27	0.0	-83.44	263.39	-3.73	-87.17
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CO1	REAL250004949471	1	26	-1.0	-58.68	259.93	-4.14	-62.82
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949472	0	26	-1.0	-54.30	250.56	-3.63	-57.93
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949473	0	33	0.0	-82.28	308.84	-1.94	-84.22
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949474	0	30	0.0	-76.56	268.85	-4.06	-80.62
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949475	0	30	0.0	-68.57	269.81	-2.82	-71.39
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)(C1)C2	REAL250004949476	0	31	0.0	-89.05	279.55	-2.36	-91.41
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC2(CCC2)C1	REAL250004949477	0	33	-1.0	-54.22	286.81	-2.02	-56.24
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC2(CCC2)C1	REAL250004949477	1	34	0.0	-57.77	289.80	-1.76	-59.53
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949478	0	32	0.0	-87.27	291.00	-0.73	-88.00
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949479	0	38	0.0	-54.77	305.94	-1.95	-56.72
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949480	0	33	0.0	-65.34	285.34	-1.33	-66.67
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004949481	0	37	0.0	-79.23	314.09	0.03	-79.20
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949482	0	30	0.0	-77.81	268.68	-2.91	-80.72
O=C([N-]S(=O)(=O)C1=NNC=N1)C(F)C1CC[NH2+]C1	REAL250004949483	0	30	0.0	-70.17	267.95	-2.11	-72.28
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949484	0	31	0.0	-61.76	276.58	-4.69	-66.45
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949485	0	32	-1.0	-51.29	293.12	-4.47	-55.76
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949486	0	30	0.0	-45.99	259.36	-2.89	-48.88
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949487	0	33	0.0	-75.74	282.84	-2.46	-78.20
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949488	0	33	0.0	-55.59	271.98	-2.40	-57.99
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949489	0	33	0.0	-66.27	276.31	-2.65	-68.92
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949490	0	36	0.0	-51.63	289.37	-2.02	-53.65
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949491	0	33	0.0	-75.97	283.96	-2.38	-78.35
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]1	REAL250004949492	0	33	0.0	-70.02	283.22	-1.40	-71.42
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=NC2=C1CCN2	REAL250004949493	0	29	-1.0	-56.78	272.62	-1.50	-58.28
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1=CC=[NH+]C2=C1CCN2	REAL250004949493	1	29	-1.0	-99.98	272.56	-1.23	-101.21
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2C=CC1[NH2+]C2	REAL250004949494	0	32	0.0	-66.81	274.19	-1.36	-68.17
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1CCC(C2CC2)[NH2+]1	REAL250004949495	0	33	-1.0	-82.87	292.08	-0.69	-83.56
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC(C2CC2)[NH2+]1	REAL250004949495	1	34	0.0	-44.65	295.50	-0.52	-45.17
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)N1C=C(N)C=N1	REAL250004949496	0	32	-1.0	-54.99	295.09	-2.99	-57.98
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)N1C=CC(N)=N1	REAL250004949497	0	32	-1.0	-54.16	294.87	-2.00	-56.16
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1[NH2+]CC12CCCC2	REAL250004949498	0	33	-1.0	-93.22	283.28	-1.45	-94.67
O=C([N-]S(=O)(=O)C1=NNC=N1)C1[NH2+]CC12CCCC2	REAL250004949498	1	34	0.0	-56.69	288.43	-1.52	-58.21
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)C1	REAL250004949499	0	33	-1.0	-89.00	291.39	-3.17	-92.17
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949499	1	34	0.0	-54.18	294.81	-2.99	-57.17
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949500	0	31	0.0	-67.78	270.07	-3.38	-71.16
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004949501	0	27	-1.0	-92.44	245.91	-2.42	-94.86
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004949501	1	28	0.0	-51.21	252.80	-1.93	-53.14
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949502	0	34	0.0	-78.38	297.06	-0.75	-79.13
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004949503	0	32	0.0	-64.89	277.55	-3.60	-68.49
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCOC1	REAL250004949504	0	34	0.0	-59.70	280.79	-3.33	-63.03
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949505	0	28	0.0	-50.57	250.40	-3.64	-54.21
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949506	0	26	-1.0	-50.36	267.49	-3.32	-53.68
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)OC(C[NH3+])=C1	REAL250004949507	0	30	0.0	-86.44	280.98	-3.05	-89.49
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)OC(CN)=C1	REAL250004949507	1	29	-1.0	-60.88	277.51	-3.45	-64.33
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949508	0	30	0.0	-54.38	275.23	-3.61	-57.99
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949509	0	33	0.0	-60.76	296.24	-0.62	-61.38
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949510	0	34	0.0	-65.44	293.68	-0.80	-66.24
NCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=CO1	REAL250004949511	0	25	-1.0	-58.19	250.53	-7.65	-65.84
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=CO1	REAL250004949511	1	26	0.0	-65.31	254.00	-7.25	-72.56
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1(F)F	REAL250004949512	0	27	0.0	-67.19	258.99	-3.35	-70.54
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004949513	0	34	0.0	-65.30	283.94	-1.16	-66.46
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949514	0	34	0.0	-66.08	298.26	-0.92	-67.00
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949515	0	36	0.0	-75.80	290.89	-1.53	-77.33
CN1N=CC(N)=C1CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949516	0	32	-1.0	-53.86	298.68	-2.98	-56.84
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004949517	0	28	0.0	-49.11	246.19	-2.15	-51.26
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949518	0	33	0.0	-61.52	283.76	-1.53	-63.05
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004949519	0	33	0.0	-95.03	305.44	-3.20	-98.23
O=C([N-]S(=O)(=O)C1=NNC=N1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004949520	0	31	0.0	-43.14	259.74	-0.88	-44.02
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004949521	0	31	0.0	-66.00	262.28	-1.96	-67.96
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004949522	0	30	-1.0	-86.52	265.68	-1.49	-88.01
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004949522	1	31	0.0	-51.96	269.11	-1.31	-53.27
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC[NH2+]CC1	REAL250004949523	0	30	0.0	-72.55	262.23	-2.11	-74.66
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004949524	0	26	-1.0	-60.07	254.43	-1.98	-62.05
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004949525	0	26	-1.0	-60.71	254.30	-1.96	-62.67
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004949526	0	30	0.0	-92.84	280.15	-1.80	-94.64
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC[NH2+]C1	REAL250004949527	0	30	0.0	-66.50	262.11	-2.12	-68.62
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949528	0	32	-1.0	-55.31	295.51	-1.44	-56.75
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949529	0	31	-1.0	-55.25	274.95	-3.18	-58.43
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949529	1	32	0.0	-54.33	276.84	-2.59	-56.92
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949530	0	26	-1.0	-54.43	253.80	-8.31	-62.74
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949531	0	26	-1.0	-56.98	249.71	-1.64	-58.62
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949532	0	35	0.0	-50.59	295.05	-0.82	-51.41
N[C@H](C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004949533	0	29	-1.0	-54.31	274.04	-2.20	-56.51
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949534	0	35	0.0	-82.12	307.13	-1.75	-83.87
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949535	0	31	-1.0	-52.28	268.66	-3.00	-55.28
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004949536	0	29	-1.0	-53.85	259.12	-3.24	-57.09
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004949536	1	30	0.0	-56.47	263.03	-3.04	-59.51
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004949537	0	33	0.0	-49.24	294.89	-0.99	-50.23
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004949538	0	30	0.0	-84.25	280.16	-1.82	-86.07
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949539	0	32	0.0	-80.00	285.63	-2.53	-82.53
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1N	REAL250004949540	0	29	-1.0	-60.54	272.19	-1.21	-61.75
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC=C1N	REAL250004949541	0	29	-1.0	-61.67	272.09	-1.19	-62.86
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004949542	0	29	-1.0	-56.66	276.81	-1.38	-58.04
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004949543	0	29	-1.0	-56.71	276.81	-1.39	-58.10
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949544	0	33	0.0	-71.05	279.89	-1.37	-72.42
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004949545	0	27	-1.0	-85.46	249.18	-2.16	-87.62
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004949545	1	28	0.0	-46.51	252.72	-1.96	-48.47
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C2NCCC2=C1	REAL250004949546	0	30	-1.0	-61.43	279.30	-0.65	-62.08
CC(N)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC1	REAL250004949547	0	29	-1.0	-52.88	263.55	-2.80	-55.68
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC1	REAL250004949547	1	30	0.0	-53.72	263.72	-2.55	-56.27
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949548	0	31	-1.0	-56.24	273.48	-3.16	-59.40
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949548	1	32	0.0	-52.59	275.83	-2.80	-55.39
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC12CC[NH2+]CC2	REAL250004949549	0	34	0.0	-69.95	290.41	-0.82	-70.77
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949550	0	27	0.0	-72.94	258.55	-7.04	-79.98
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949550	1	26	-1.0	-52.32	255.25	-7.44	-59.76
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949551	0	32	0.0	-70.46	275.63	-4.22	-74.68
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949552	0	30	0.0	-49.64	274.68	-1.16	-50.80
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949553	0	33	0.0	-67.33	276.29	-2.61	-69.94
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949554	0	30	0.0	-59.83	274.55	-1.46	-61.29
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949555	0	29	-1.0	-51.90	274.60	-0.95	-52.85
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949556	0	32	0.0	-59.59	281.73	-1.64	-61.23
COC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]CC1	REAL250004949557	0	34	0.0	-61.07	281.12	-3.28	-64.35
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)[C@H]1CCCC[NH2+]1	REAL250004949558	0	29	-1.0	-87.52	258.77	-2.02	-89.54
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1CCCC[NH2+]1	REAL250004949558	1	30	0.0	-48.31	262.21	-1.85	-50.16
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949559	0	29	-1.0	-52.46	282.75	-3.19	-55.65
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949559	1	30	0.0	-56.33	283.89	-2.89	-59.22
N[C@@H](C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004949560	0	29	-1.0	-56.41	274.06	-2.20	-58.61
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)[C@@H]1CCCC[NH2+]1	REAL250004949561	0	29	-1.0	-87.36	258.81	-2.02	-89.38
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1CCCC[NH2+]1	REAL250004949561	1	30	0.0	-48.08	262.23	-1.85	-49.93
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949562	0	29	-1.0	-52.34	282.75	-3.19	-55.53
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949562	1	30	0.0	-55.91	283.89	-2.89	-58.80
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949563	0	31	-1.0	-54.98	270.17	-2.86	-57.84
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949563	1	32	0.0	-53.50	273.28	-2.55	-56.05
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004949564	0	28	0.0	-76.66	255.97	-2.07	-78.73
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949565	0	30	0.0	-48.15	263.52	-1.84	-49.99
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949566	0	36	0.0	-74.51	302.31	-0.69	-75.20
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C[NH2+]CCO1	REAL250004949567	0	28	0.0	-69.16	254.29	-3.29	-72.45
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CNCCO1	REAL250004949567	1	27	-1.0	-56.85	251.12	-4.65	-61.50
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949568	0	32	-1.0	-52.53	297.82	-1.42	-53.95
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949569	0	36	0.0	-77.39	302.32	-0.67	-78.06
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949570	0	34	0.0	-76.24	296.44	-1.64	-77.88
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1CSC[NH2+]1	REAL250004949571	0	24	-1.0	-84.70	240.84	-3.03	-87.73
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CSCN1	REAL250004949571	1	24	-1.0	-53.42	242.54	-4.05	-57.47
COCCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949572	0	29	-1.0	-55.70	269.74	-5.39	-61.09
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949572	1	30	0.0	-55.06	272.83	-5.05	-60.11
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949573	0	31	-1.0	-54.88	279.06	-2.90	-57.78
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949573	1	32	0.0	-52.93	282.15	-2.57	-55.50
NC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004949574	0	29	-1.0	-54.16	274.05	-2.20	-56.36
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949575	0	33	0.0	-73.25	279.88	-1.38	-74.63
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC=C1	REAL250004949576	0	33	0.0	-54.14	293.30	-0.62	-54.76
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]CC1	REAL250004949577	0	33	0.0	-62.09	275.95	-1.71	-63.80
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC[NH2+]C1	REAL250004949578	0	33	0.0	-53.06	275.93	-1.47	-54.53
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]C1	REAL250004949579	0	30	0.0	-57.65	263.32	-2.32	-59.97
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]C1	REAL250004949580	0	33	0.0	-57.39	277.35	-1.11	-58.50
NC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC=C1F	REAL250004949581	0	26	-1.0	-54.26	259.86	-1.87	-56.13
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949582	0	33	0.0	-83.77	282.84	-2.45	-86.22
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949583	0	33	0.0	-67.45	276.31	-2.61	-70.06
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949584	0	32	0.0	-50.01	273.39	-2.72	-52.73
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004949585	0	25	-1.0	-57.81	249.29	-2.89	-60.70
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)C=[NH+]1	REAL250004949585	1	25	-1.0	-95.39	249.02	-2.59	-97.98
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1COCC[NH2+]1	REAL250004949586	0	27	-1.0	-86.32	249.94	-4.42	-90.74
O=C([N-]S(=O)(=O)C1=NNC=N1)C1COCCN1	REAL250004949586	1	27	-1.0	-53.44	251.10	-5.58	-59.02
CC1(C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)CCC[NH2+]1	REAL250004949587	0	29	-1.0	-86.04	259.23	-2.29	-88.33
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC[NH2+]1	REAL250004949587	1	30	0.0	-50.95	262.65	-2.12	-53.07
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949588	0	31	0.0	-48.35	271.25	-3.49	-51.84
O=C(CC1COCCN1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949588	1	30	-1.0	-53.69	268.20	-4.78	-58.47
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)[C@@H]1COCC[NH2+]1	REAL250004949589	0	27	-1.0	-86.35	249.94	-4.42	-90.77
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1COCCN1	REAL250004949589	1	27	-1.0	-53.05	250.38	-5.62	-58.67
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)S1	REAL250004949590	0	22	-1.0	-57.96	240.73	-3.82	-61.78
NCC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CS1	REAL250004949591	0	25	-1.0	-60.53	262.94	-5.35	-65.88
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CS1	REAL250004949591	1	26	0.0	-86.07	266.40	-4.95	-91.02
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949592	0	32	0.0	-69.63	277.09	-2.90	-72.53
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949593	0	25	-1.0	-53.31	258.77	-3.63	-56.94
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)SC(N)=N1	REAL250004949594	0	25	-1.0	-57.77	257.80	-3.21	-60.98
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949595	0	33	0.0	-51.99	301.48	-2.01	-54.00
C=CCC1(C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)CCC[NH2+]1	REAL250004949596	0	33	-1.0	-88.27	290.02	-0.79	-89.06
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC[NH2+]1	REAL250004949596	1	34	0.0	-52.54	293.45	-0.61	-53.15
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949597	0	30	-1.0	-65.12	277.47	-4.74	-69.86
O=C(CN1CC[NH2+]CC1=O)[N-]S(=O)(=O)C1=N[N-]C=N1	REAL250004949597	1	30	-1.0	-126.22	277.15	-3.55	-129.77
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCCC[NH2+]1	REAL250004949598	0	33	0.0	-46.86	273.89	-1.33	-48.19
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C(O)=C1	REAL250004949599	0	27	-1.0	-62.47	263.06	-3.42	-65.89
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004949600	0	27	0.0	-85.52	263.08	-3.72	-89.24
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004949600	1	26	-1.0	-60.06	259.62	-4.13	-64.19
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C12CCC(CC1)[NH2+]2	REAL250004949601	0	30	-1.0	-86.44	265.43	-2.10	-88.54
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CCC(CC1)[NH2+]2	REAL250004949601	1	31	0.0	-51.19	268.76	-1.94	-53.13
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(F)CC[NH2+]C1	REAL250004949602	0	27	0.0	-63.12	249.50	-2.85	-65.97
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949603	0	32	0.0	-67.36	275.19	-4.52	-71.88
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=N[N-]C=N1	REAL250004949604	0	33	-1.0	-86.89	295.66	-2.55	-89.44
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949604	1	34	0.0	-50.36	299.09	-2.37	-52.73
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC1	REAL250004949605	0	30	0.0	-49.10	264.05	-2.29	-51.39
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949606	0	26	-1.0	-51.52	256.02	-1.56	-53.08
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949607	0	32	-1.0	-55.07	285.98	-1.07	-56.14
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004949608	0	32	-1.0	-54.60	295.48	-1.53	-56.13
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C[NH2+]CC12CC2	REAL250004949609	0	31	0.0	-67.61	274.16	-1.74	-69.35
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949610	0	25	-1.0	-53.15	246.83	-4.06	-57.21
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949611	0	32	0.0	-76.28	267.59	-2.88	-79.16
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC12CC[NH2+]C2	REAL250004949612	0	31	0.0	-72.98	273.29	-1.45	-74.43
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C[NH2+]CCC1(F)F	REAL250004949613	0	30	0.0	-76.40	271.30	-2.00	-78.40
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1([NH2+]C2CC2)CCC1	REAL250004949614	0	33	-1.0	-91.12	287.75	0.08	-91.04
O=C([N-]S(=O)(=O)C1=NNC=N1)C1([NH2+]C2CC2)CCC1	REAL250004949614	1	34	0.0	-53.00	291.43	0.26	-52.74
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004949615	0	28	0.0	-75.05	270.49	-4.61	-79.66
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004949615	1	27	-1.0	-51.55	267.02	-5.01	-56.56
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949616	0	26	-1.0	-53.31	254.61	-3.03	-56.34
CN1N=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1N	REAL250004949617	0	26	-1.0	-64.53	257.81	-3.56	-68.09
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949618	0	29	-1.0	-59.38	270.45	-1.30	-60.68
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949619	0	38	0.0	-51.10	285.68	-0.12	-51.22
C[NH2+]C(C(=O)[N-]S(=O)(=O)C1=N[N-]C=N1)C1=CN(C)N=C1	REAL250004949620	0	32	-1.0	-88.27	297.23	-2.56	-90.83
CNC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CN(C)N=C1	REAL250004949620	1	32	-1.0	-58.46	300.85	-3.60	-62.06
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949621	0	34	0.0	-61.37	295.97	-3.13	-64.50
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949622	0	34	-1.0	-52.03	294.95	-2.49	-54.52
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949622	1	35	0.0	-52.32	296.03	-2.19	-54.51
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949623	0	32	0.0	-48.64	282.29	-1.28	-49.92
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949624	0	30	-1.0	-59.23	286.34	-4.24	-63.47
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)CCC1	REAL250004949625	0	29	-1.0	-87.96	257.41	-2.06	-90.02
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004949625	1	30	0.0	-53.00	260.83	-1.89	-54.89
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949626	0	32	0.0	-47.60	281.39	-1.47	-49.07
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=N[N-]C=N1	REAL250004949627	0	29	-1.0	-84.10	266.47	-1.68	-85.78
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949627	1	30	0.0	-45.96	271.64	-1.51	-47.47
NC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CSC=N1	REAL250004949628	0	25	-1.0	-57.93	261.68	-5.29	-63.22
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949629	0	31	0.0	-76.71	274.17	-2.76	-79.47
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949630	0	33	0.0	-51.70	272.35	-1.30	-53.00
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=N1	REAL250004949631	0	29	0.0	-92.93	279.71	-5.43	-98.36
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949632	0	30	0.0	-71.85	263.65	-2.07	-73.92
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[NH2+]CCO1	REAL250004949633	0	28	0.0	-69.18	254.29	-3.29	-72.47
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1CNCCO1	REAL250004949633	1	27	-1.0	-56.83	251.12	-4.65	-61.48
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004949634	0	25	-1.0	-62.61	250.33	-3.00	-65.61
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004949635	0	30	0.0	-52.60	263.11	-2.92	-55.52
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C[NH2+]CCO1	REAL250004949636	0	31	0.0	-54.11	268.30	-3.65	-57.76
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CNCCO1	REAL250004949636	1	30	-1.0	-57.63	267.19	-4.95	-62.58
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CNC2=CC=CC=C21	REAL250004949637	0	30	-1.0	-57.32	278.75	-0.97	-58.29
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949638	0	29	-1.0	-54.70	269.13	-2.94	-57.64
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949638	1	30	0.0	-51.57	272.26	-2.61	-54.18
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949639	0	33	0.0	-72.68	286.08	-1.33	-74.01
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C2C[NH2+]CC2=C1	REAL250004949640	0	31	0.0	-88.26	283.24	-0.53	-88.79
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004949641	0	24	-1.0	-60.93	245.05	-4.85	-65.78
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949642	0	32	-1.0	-54.70	291.87	-2.34	-57.04
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949642	1	33	0.0	-53.51	294.96	-2.01	-55.52
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1C[NH2+]CCO1	REAL250004949643	0	28	0.0	-69.22	254.30	-3.29	-72.51
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1CNCCO1	REAL250004949643	1	27	-1.0	-56.96	251.11	-4.65	-61.61
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949644	0	35	0.0	-48.69	286.80	-2.25	-50.94
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004949645	0	33	0.0	-56.64	275.47	-1.66	-58.30
NC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCC1	REAL250004949646	0	29	-1.0	-52.39	264.31	-3.15	-55.54
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCC1	REAL250004949646	1	30	0.0	-53.98	267.06	-2.79	-56.77
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949647	0	29	-1.0	-55.23	273.43	-1.29	-56.52
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=C2CCNC2=C1	REAL250004949648	0	30	-1.0	-61.42	279.31	-0.67	-62.09
CC1(C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)CCCC[NH2+]1	REAL250004949649	0	32	-1.0	-88.55	271.54	-1.49	-90.04
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC[NH2+]1	REAL250004949649	1	33	0.0	-53.20	274.97	-1.30	-54.50
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)N=C1	REAL250004949650	0	25	-1.0	-64.18	250.19	-3.85	-68.03
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949651	0	30	0.0	-52.61	271.59	-1.69	-54.30
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC[NH2+]CC1	REAL250004949652	0	33	0.0	-76.09	273.47	-1.65	-77.74
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)C1	REAL250004949653	0	32	-1.0	-87.55	280.10	-1.49	-89.04
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949653	1	33	0.0	-48.99	283.53	-1.31	-50.30
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCCC[NH2+]C1	REAL250004949654	0	33	0.0	-62.96	273.24	-1.57	-64.53
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC=N1	REAL250004949655	0	29	0.0	-75.35	275.49	-3.66	-79.01
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC=N1	REAL250004949655	1	28	-1.0	-54.58	272.02	-4.06	-58.64
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949656	0	32	0.0	-73.17	285.88	-1.44	-74.61
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004949657	0	33	0.0	-91.03	297.83	-1.08	-92.11
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC=CC2=C1CCN2	REAL250004949658	0	30	-1.0	-60.50	277.26	-0.69	-61.19
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)N=C1	REAL250004949659	0	28	-1.0	-62.43	270.30	-3.00	-65.43
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004949660	0	29	-1.0	-60.03	274.33	-1.06	-61.09
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949661	0	34	-1.0	-51.95	298.59	-2.36	-54.31
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949661	1	35	0.0	-53.23	299.72	-2.05	-55.28
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949662	0	33	0.0	-62.14	278.92	-2.58	-64.72
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2CCC1[NH2+]C2	REAL250004949663	0	34	0.0	-68.92	278.75	-1.24	-70.16
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949664	0	35	0.0	-48.60	286.80	-2.24	-50.84
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949665	0	36	0.0	-47.91	304.09	-0.79	-48.70
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)[C@@H]1CSC[NH2+]1	REAL250004949666	0	24	-1.0	-85.99	241.67	-3.02	-89.01
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1CSCN1	REAL250004949666	1	24	-1.0	-52.66	242.72	-4.21	-56.87
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=N[N-]C=N1	REAL250004949667	0	29	-1.0	-90.90	261.40	-2.33	-93.23
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949667	1	30	0.0	-50.62	264.83	-2.16	-52.78
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2CC[NH2+]CC2)CC1	REAL250004949668	0	37	0.0	-79.61	305.27	-0.17	-79.78
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949669	0	26	-1.0	-54.49	253.80	-8.31	-62.80
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949670	0	32	-1.0	-54.25	279.71	-2.61	-56.86
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949670	1	33	0.0	-56.46	282.88	-2.37	-58.83
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949671	0	35	-1.0	-54.63	290.19	-1.91	-56.54
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949671	1	36	0.0	-55.12	291.58	-1.69	-56.81
O=C([N-]S(=O)(=O)C1=NNC=N1)C1NOC2CCCC21	REAL250004949672	0	31	-1.0	-54.73	270.33	-2.85	-57.58
NC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCOC1	REAL250004949673	0	30	-1.0	-50.92	269.83	-4.89	-55.81
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCOC1	REAL250004949673	1	31	0.0	-61.13	266.98	-4.51	-65.64
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949674	0	35	0.0	-49.95	291.41	-2.09	-52.04
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949675	0	36	0.0	-64.94	302.39	-0.42	-65.36
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004949676	0	33	0.0	-95.16	301.66	-1.02	-96.18
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949677	0	31	-1.0	-60.23	291.53	-3.64	-63.87
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949677	1	32	0.0	-62.89	294.61	-3.31	-66.20
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949678	0	28	-1.0	-52.93	269.11	-4.41	-57.34
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC1	REAL250004949679	0	36	0.0	-71.14	299.97	-1.65	-72.79
O=C([N-]S(=O)(=O)C1=NNC=N1)C1NCCC2=C1C=CO2	REAL250004949680	0	30	-1.0	-58.43	277.82	-2.99	-61.42
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1[NH2+]CCC2=C1C=CO2	REAL250004949680	1	30	-1.0	-96.16	275.19	-1.49	-97.65
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949681	0	28	0.0	-46.19	250.32	-5.45	-51.64
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C2NCCOC21	REAL250004949682	0	28	-1.0	-56.01	250.80	-4.91	-60.92
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C2[NH2+]CCOC21	REAL250004949682	1	29	0.0	-65.26	262.13	-3.77	-69.03
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949683	0	30	0.0	-48.84	271.19	-4.91	-53.75
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C2CCC[NH2+]C21	REAL250004949684	0	31	0.0	-65.20	270.98	-1.36	-66.56
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949685	0	32	0.0	-51.89	289.90	-3.19	-55.08
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949686	0	32	-1.0	-57.43	275.11	-2.73	-60.16
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949686	1	33	0.0	-57.34	277.20	-2.41	-59.75
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1N	REAL250004949687	0	25	-1.0	-55.04	256.08	-3.58	-58.62
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949688	0	33	0.0	-61.24	276.95	-1.95	-63.19
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949689	0	29	0.0	-50.97	270.97	-5.17	-56.14
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949689	1	28	-1.0	-48.51	267.51	-5.56	-54.07
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949690	0	36	0.0	-67.46	287.24	-1.29	-68.75
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004949691	0	29	0.0	-83.19	275.17	-3.62	-86.81
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949692	0	25	-1.0	-47.94	254.73	-3.86	-51.80
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCOC1	REAL250004949693	0	34	0.0	-59.42	289.23	-3.48	-62.90
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949694	0	36	0.0	-65.36	302.39	-0.42	-65.78
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949695	0	35	-1.0	-52.79	291.55	-2.26	-55.05
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949695	1	36	0.0	-55.80	301.47	-1.92	-57.72
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)(C1)CO2	REAL250004949696	0	32	0.0	-80.72	286.53	-4.37	-85.09
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949697	0	30	-1.0	-58.20	274.98	-4.86	-63.06
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949698	0	36	0.0	-67.89	290.01	-1.90	-69.79
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCC1	REAL250004949699	0	36	0.0	-62.43	300.06	-1.41	-63.84
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004949700	0	30	0.0	-60.24	274.93	-2.06	-62.30
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949701	0	31	0.0	-80.33	274.93	-3.63	-83.96
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C2C[NH2+]CCN2C=N1	REAL250004949702	0	31	0.0	-83.41	280.53	-1.52	-84.93
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=C2CNCCN2C=N1	REAL250004949702	1	30	-1.0	-68.08	277.51	-2.86	-70.94
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949703	0	31	-1.0	-57.96	288.16	-2.57	-60.53
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C[NH2+]CC12CCC2	REAL250004949704	0	34	0.0	-62.53	288.16	-1.30	-63.83
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949705	0	33	0.0	-65.91	286.54	-1.06	-66.97
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949706	0	31	-1.0	-51.81	281.02	-2.87	-54.68
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949706	1	32	0.0	-52.91	282.15	-2.57	-55.48
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949707	0	31	-1.0	-54.25	290.43	-3.22	-57.47
NC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=CC=N1	REAL250004949708	0	25	-1.0	-55.88	249.67	-2.88	-58.76
NC1=CC(C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)=CC=[NH+]1	REAL250004949708	1	25	-1.0	-100.86	249.41	-2.58	-103.44
NC(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949709	0	36	-1.0	-51.96	310.85	-1.30	-53.26
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949709	1	37	0.0	-55.99	310.88	-0.79	-56.78
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCOC1	REAL250004949710	0	34	0.0	-75.93	291.26	-4.25	-80.18
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC[NH2+]1	REAL250004949711	0	36	0.0	-64.00	300.54	-0.77	-64.77
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)CC(OC)C1	REAL250004949712	0	33	-1.0	-79.09	289.36	-2.86	-81.95
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC(OC)C1	REAL250004949712	1	34	0.0	-50.55	295.89	-2.93	-53.48
N[C@]1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[C@H](O)C1	REAL250004949713	0	30	-1.0	-57.57	269.59	-6.59	-64.16
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[C@H](O)C1	REAL250004949713	1	31	0.0	-55.25	272.17	-6.39	-61.64
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)[NH2+]C1	REAL250004949714	0	36	0.0	-46.80	296.97	-0.83	-47.63
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949715	0	29	-1.0	-52.31	260.91	-2.78	-55.09
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C12COC(C[NH2+]1)C2	REAL250004949716	0	28	-1.0	-83.42	255.95	-4.34	-87.76
O=C([N-]S(=O)(=O)C1=NNC=N1)C12COC(C[NH2+]1)C2	REAL250004949716	1	29	0.0	-50.44	259.38	-4.17	-54.61
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C[NH2+]CCC12CCC2	REAL250004949717	0	37	0.0	-70.52	298.91	-0.42	-70.94
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949718	0	30	0.0	-76.26	264.56	-3.10	-79.36
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949719	0	28	-1.0	-51.63	272.75	-2.58	-54.21
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CCC[NH2+]C1	REAL250004949720	0	28	0.0	-70.90	253.54	-2.06	-72.96
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C[NH2+]CC2=CNN=C21	REAL250004949721	0	31	0.0	-74.77	279.50	-3.52	-78.29
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CNCC2=CNN=C21	REAL250004949721	1	30	-1.0	-62.39	276.36	-4.90	-67.29
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949722	0	34	0.0	-86.19	282.27	-1.93	-88.12
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1CCC[NH2+]C1	REAL250004949723	0	30	0.0	-67.06	262.10	-2.12	-69.18
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)SC=C1	REAL250004949724	0	27	0.0	-54.66	265.12	-2.80	-57.46
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949725	0	31	0.0	-75.46	279.69	-2.35	-77.81
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004949726	0	34	0.0	-70.12	293.04	-0.84	-70.96
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C12CC(C[NH2+]1)CCC2	REAL250004949727	0	33	-1.0	-85.04	276.17	-1.41	-86.45
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CC(C[NH2+]1)CCC2	REAL250004949727	1	34	0.0	-49.89	279.67	-1.23	-51.12
CC1=C(C(N)C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=NN1C	REAL250004949728	0	32	-1.0	-55.86	295.19	-4.00	-59.86
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949729	0	34	0.0	-76.71	293.57	-2.20	-78.91
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CO1	REAL250004949730	0	27	0.0	-60.91	259.49	-3.79	-64.70
NCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=CO1	REAL250004949730	1	26	-1.0	-60.03	256.03	-4.19	-64.22
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949731	0	37	0.0	-46.93	310.92	-0.05	-46.98
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004949732	0	33	-1.0	-86.51	282.93	-1.05	-87.56
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004949732	1	34	0.0	-47.89	286.35	-0.88	-48.77
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949733	0	33	0.0	-54.31	276.76	-1.56	-55.87
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949734	0	36	0.0	-78.75	294.03	-1.55	-80.30
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949735	0	34	0.0	-46.78	295.53	-0.55	-47.33
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949736	0	27	-1.0	-52.49	260.92	-1.83	-54.32
NC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC(F)(F)C1	REAL250004949737	0	29	-1.0	-50.15	278.69	-3.03	-53.18
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC(F)(F)C1	REAL250004949737	1	30	0.0	-59.98	274.14	-2.50	-62.48
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949738	0	30	-1.0	-51.27	274.85	-4.89	-56.16
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC[NH2+]CC1	REAL250004949739	0	37	0.0	-71.81	306.88	-0.49	-72.30
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949740	0	32	-1.0	-58.20	296.61	-3.66	-61.86
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949741	0	33	-1.0	-56.33	289.81	-4.45	-60.78
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949741	1	34	0.0	-55.45	291.65	-3.89	-59.34
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949742	0	33	0.0	-51.70	272.37	-1.30	-53.00
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CCSC1	REAL250004949743	0	31	0.0	-47.99	277.27	-2.51	-50.50
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949744	0	33	0.0	-66.65	282.94	-1.53	-68.18
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949745	0	27	0.0	-80.97	265.67	-3.52	-84.49
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC1	REAL250004949746	0	30	0.0	-49.27	268.24	-2.50	-51.77
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC1	REAL250004949747	0	30	0.0	-49.32	268.23	-2.50	-51.82
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949748	0	30	0.0	-49.04	270.26	-1.70	-50.74
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C[NH2+]C1	REAL250004949749	0	31	0.0	-67.28	276.89	-2.12	-69.40
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949750	0	36	0.0	-67.61	297.57	-1.10	-68.71
C=CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]CC1	REAL250004949751	0	37	0.0	-73.83	297.68	-0.81	-74.64
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1CC2(CCCC2)C[NH2+]1	REAL250004949752	0	36	-1.0	-89.96	301.95	-0.72	-90.68
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(CCCC2)C[NH2+]1	REAL250004949752	1	37	0.0	-49.76	305.03	-0.49	-50.25
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C[NH2+]1	REAL250004949753	0	33	0.0	-52.61	276.92	-1.43	-54.04
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004949754	0	36	-1.0	-97.02	290.00	-0.29	-97.31
O=C([N-]S(=O)(=O)C1=NNC=N1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004949754	1	37	0.0	-54.08	293.65	-0.10	-54.18
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CCC2(CCC2)C[NH2+]1	REAL250004949755	0	37	0.0	-46.91	306.91	-0.20	-47.11
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)OC=C1	REAL250004949756	0	27	0.0	-58.46	257.83	-3.85	-62.31
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004949757	0	37	0.0	-61.41	315.15	-0.07	-61.48
NC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC2CCC1C2	REAL250004949758	0	36	-1.0	-53.16	299.36	-1.31	-54.47
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC2CCC1C2	REAL250004949758	1	37	0.0	-54.74	300.32	-0.99	-55.73
CC1CCC(C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)[NH2+]C1	REAL250004949759	0	32	-1.0	-86.27	280.09	-1.51	-87.78
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)[NH2+]C1	REAL250004949759	1	33	0.0	-47.41	283.51	-1.34	-48.75
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949760	0	29	0.0	-59.30	275.36	-3.90	-63.20
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949760	1	28	-1.0	-51.77	272.07	-4.23	-56.00
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949761	0	31	-1.0	-53.27	267.93	-3.19	-56.46
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949761	1	32	0.0	-52.81	268.54	-2.95	-55.76
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1CC2(CCC2)C[NH2+]1	REAL250004949762	0	33	-1.0	-87.81	287.79	-1.13	-88.94
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(CCC2)C[NH2+]1	REAL250004949762	1	34	0.0	-48.62	291.21	-0.95	-49.57
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(CF)CC[NH2+]C1	REAL250004949763	0	30	0.0	-63.50	267.02	-2.06	-65.56
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)[NH2+]C1	REAL250004949764	0	32	-1.0	-94.67	272.58	-1.69	-96.36
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)[NH2+]C1	REAL250004949764	1	33	0.0	-53.41	276.00	-1.52	-54.93
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949765	0	37	0.0	-57.34	298.44	-0.58	-57.92
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC(C(F)F)C1	REAL250004949766	0	29	-1.0	-51.44	273.37	-3.02	-54.46
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC(C(F)F)C1	REAL250004949766	1	30	0.0	-54.40	276.33	-2.75	-57.15
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949767	0	30	0.0	-73.89	275.89	-4.71	-78.60
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1[NH2+]CCC12CC2	REAL250004949768	0	30	-1.0	-92.92	268.88	-1.46	-94.38
O=C([N-]S(=O)(=O)C1=NNC=N1)C1[NH2+]CCC12CC2	REAL250004949768	1	31	0.0	-51.62	272.11	-1.28	-52.90
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2=CC[NH2+]CC2)CC1	REAL250004949769	0	35	0.0	-78.33	304.25	-0.19	-78.52
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949770	0	36	0.0	-87.68	301.11	-1.70	-89.38
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCCCC1	REAL250004949771	0	35	-1.0	-53.57	283.41	-1.46	-55.03
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCCCC1	REAL250004949771	1	36	0.0	-57.49	277.71	-1.63	-59.12
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004949772	0	33	-1.0	-93.07	278.19	-1.37	-94.44
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004949772	1	34	0.0	-51.52	282.25	-1.17	-52.69
NC1=CN(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)N=C1	REAL250004949773	0	26	-1.0	-59.90	257.56	-3.96	-63.86
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949774	0	31	0.0	-74.58	279.52	-2.39	-76.97
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949775	0	30	0.0	-72.94	271.58	-2.90	-75.84
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949776	0	33	0.0	-79.28	290.47	-2.13	-81.41
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]CC1	REAL250004949777	0	35	0.0	-64.40	297.63	-0.16	-64.56
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949778	0	30	0.0	-80.70	268.72	-2.96	-83.66
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004949779	0	30	0.0	-60.68	262.92	-3.11	-63.79
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949780	0	28	-1.0	-50.26	269.10	-4.26	-54.52
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949781	0	37	0.0	-66.38	311.72	-0.11	-66.49
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC12CCC2	REAL250004949782	0	34	0.0	-60.75	299.93	-1.70	-62.45
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)[NH2+]1	REAL250004949783	0	32	-1.0	-84.13	279.79	-1.34	-85.47
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)[NH2+]1	REAL250004949783	1	33	0.0	-45.45	283.21	-1.15	-46.60
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949784	0	34	0.0	-46.63	278.50	-1.34	-47.97
O=C([N-]S(=O)(=O)C1=NNC=N1)C12CC1CC[NH2+]CC2	REAL250004949785	0	34	0.0	-73.53	285.82	-0.84	-74.37
NC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCCCO1	REAL250004949786	0	33	-1.0	-59.33	287.73	-3.98	-63.31
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(C1)CCC[NH2+]2	REAL250004949787	0	34	0.0	-70.16	286.97	-1.23	-71.39
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949788	0	32	0.0	-70.46	279.06	-2.56	-73.02
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949789	0	30	0.0	-70.42	269.54	-2.66	-73.08
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC2CC21	REAL250004949790	0	33	-1.0	-54.14	284.69	-2.01	-56.15
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCC2CC21	REAL250004949790	1	34	0.0	-55.50	282.48	-1.82	-57.32
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C=C1	REAL250004949791	0	33	0.0	-84.09	302.53	-1.22	-85.31
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949792	0	33	0.0	-75.74	282.84	-2.46	-78.20
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949793	0	29	-1.0	-54.33	268.49	-5.22	-59.55
CN1C=C(CC(N)C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004949794	0	32	-1.0	-54.63	301.16	-3.66	-58.29
CC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC[NH2+]C1	REAL250004949795	0	33	0.0	-62.91	282.50	-1.58	-64.49
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)C1	REAL250004949796	0	32	-1.0	-87.85	281.21	-1.75	-89.60
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949796	1	33	0.0	-49.45	284.49	-1.67	-51.12
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)C1	REAL250004949797	0	32	-1.0	-87.59	281.20	-1.75	-89.34
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949797	1	33	0.0	-48.87	284.62	-1.59	-50.46
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCO1	REAL250004949798	0	31	0.0	-53.97	271.61	-4.28	-58.25
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC=CC1	REAL250004949799	0	27	-1.0	-53.67	251.67	-3.37	-57.04
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC=CC1	REAL250004949799	1	28	0.0	-54.89	254.98	-3.10	-57.99
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NOC2=C1C[NH2+]CC2	REAL250004949800	0	30	0.0	-78.22	276.37	-2.37	-80.59
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=NOC2=C1CNCC2	REAL250004949800	1	29	-1.0	-60.55	273.27	-3.75	-64.30
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949801	0	26	0.0	-73.15	249.11	-4.07	-77.22
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949802	0	35	0.0	-64.80	291.82	-1.75	-66.55
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCC[NH2+]1	REAL250004949803	0	36	0.0	-65.65	294.10	-0.81	-66.46
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1CC2(CCC2)CC[NH2+]1	REAL250004949804	0	36	-1.0	-88.59	303.91	-0.39	-88.98
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(CCC2)CC[NH2+]1	REAL250004949804	1	37	0.0	-48.75	307.30	-0.22	-48.97
NC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCCC1	REAL250004949805	0	32	-1.0	-53.06	277.48	-2.49	-55.55
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCCC1	REAL250004949805	1	33	0.0	-56.83	277.84	-2.06	-58.89
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949806	0	35	-1.0	-56.07	304.83	-2.11	-58.18
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949806	1	36	0.0	-57.08	301.67	-1.64	-58.72
NC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC2(CCC2)C1	REAL250004949807	0	36	-1.0	-52.92	313.39	-1.30	-54.22
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC2(CCC2)C1	REAL250004949807	1	37	0.0	-54.78	315.84	-0.93	-55.71
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949808	0	37	0.0	-74.80	300.49	-1.59	-76.39
CC(N)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C(F)(F)F	REAL250004949809	0	25	-1.0	-51.95	252.03	-4.25	-56.20
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC2(CCC2)C1	REAL250004949810	0	37	0.0	-63.58	312.51	-1.31	-64.89
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(CF)CC[NH2+]CC1	REAL250004949811	0	33	0.0	-56.17	280.74	-1.64	-57.81
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)(CC1)CC2	REAL250004949812	0	37	0.0	-89.15	302.79	-1.76	-90.91
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=N1	REAL250004949813	0	26	-1.0	-64.19	255.60	-4.13	-68.32
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1[NH2+]CCC12CCC2	REAL250004949814	0	33	-1.0	-94.86	283.86	-1.27	-96.13
O=C([N-]S(=O)(=O)C1=NNC=N1)C1[NH2+]CCC12CCC2	REAL250004949814	1	34	0.0	-52.49	287.29	-1.09	-53.58
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[C@@H]([NH3+])C1	REAL250004949815	0	33	0.0	-72.24	282.77	-2.58	-74.82
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004949816	0	35	0.0	-76.88	290.10	-0.45	-77.33
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949817	0	35	-1.0	-52.86	313.82	-3.64	-56.50
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949817	1	36	0.0	-55.13	314.95	-3.33	-58.46
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949818	0	32	-1.0	-55.94	291.59	-4.42	-60.36
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949818	1	33	0.0	-55.16	294.68	-4.09	-59.25
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)C1	REAL250004949819	0	32	-1.0	-88.78	281.10	-1.83	-90.61
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949819	1	33	0.0	-49.45	284.50	-1.65	-51.10
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)CO1	REAL250004949820	0	31	0.0	-73.67	276.43	-4.68	-78.35
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949821	0	30	0.0	-60.18	277.36	-1.62	-61.80
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949822	0	33	0.0	-73.26	279.88	-1.38	-74.64
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949823	0	34	-1.0	-56.30	286.20	-2.42	-58.72
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949823	1	35	0.0	-50.53	288.31	-2.13	-52.66
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CNCC(F)(F)C1	REAL250004949824	0	29	-1.0	-52.44	271.14	-3.29	-55.73
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1C[NH2+]CC(F)(F)C1	REAL250004949824	1	29	-1.0	-108.87	270.11	-2.15	-111.02
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1CC(F)(F)CC[NH2+]1	REAL250004949825	0	29	-1.0	-90.55	270.71	-1.97	-92.52
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC(F)(F)CC[NH2+]1	REAL250004949825	1	30	0.0	-51.42	274.14	-1.80	-53.22
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC2CCC1C2	REAL250004949826	0	37	0.0	-59.77	297.28	-1.71	-61.48
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949827	0	33	0.0	-75.76	282.83	-2.46	-78.22
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949828	0	34	0.0	-83.60	293.45	-4.18	-87.78
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C[NH2+]CC12CCCC2	REAL250004949829	0	37	0.0	-69.34	300.53	-0.85	-70.19
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949830	0	29	-1.0	-52.94	275.62	-4.71	-57.65
O=C([N-]S(=O)(=O)C1=NNC=N1)C(F)C1CC[NH2+]CC1	REAL250004949831	0	33	0.0	-69.78	284.00	-1.35	-71.13
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC1	REAL250004949832	0	36	0.0	-84.05	292.97	-2.00	-86.05
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949833	0	32	-1.0	-57.90	290.14	-1.72	-59.62
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004949834	0	29	0.0	-90.40	276.08	-3.73	-94.13
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949835	0	37	0.0	-62.66	288.89	-1.23	-63.89
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NO1	REAL250004949836	0	25	-1.0	-59.13	254.11	-4.90	-64.03
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NO1	REAL250004949836	1	26	0.0	-89.91	257.58	-4.49	-94.40
N[C@]1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C[C@@H]2CC[C@@H](C2)C1	REAL250004949837	0	36	-1.0	-53.51	288.54	-0.74	-54.25
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C[C@@H]2CC[C@@H](C2)C1	REAL250004949837	1	37	0.0	-49.73	293.03	-1.15	-50.88
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949838	0	30	0.0	-64.47	262.34	-2.90	-67.37
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949839	0	36	0.0	-57.30	298.67	-1.55	-58.85
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2CC2)CC[NH2+]C1	REAL250004949840	0	34	0.0	-63.82	285.23	-0.75	-64.57
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949841	0	34	0.0	-86.34	294.80	-3.09	-89.43
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949842	0	34	0.0	-51.18	274.75	-1.77	-52.95
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(C1)CC[NH2+]CC2	REAL250004949843	0	37	0.0	-81.30	306.95	-0.39	-81.69
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1[NH2+]CCC1C1CC1	REAL250004949844	0	33	-1.0	-96.60	287.79	-0.95	-97.55
O=C([N-]S(=O)(=O)C1=NNC=N1)C1[NH2+]CCC1C1CC1	REAL250004949844	1	34	0.0	-53.91	291.44	-0.76	-54.67
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949845	0	29	-1.0	-53.22	273.06	-3.44	-56.66
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NNC=N3)C[C@@H]12	REAL250004949846	0	28	0.0	-75.15	259.78	-2.99	-78.14
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC2CCC(C2)C1	REAL250004949847	0	36	-1.0	-53.44	288.58	-0.74	-54.18
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC2CCC(C2)C1	REAL250004949847	1	37	0.0	-59.18	282.08	-1.69	-60.87
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCCNC1	REAL250004949848	0	30	-1.0	-51.11	275.02	-3.50	-54.61
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC[NH2+]C1	REAL250004949848	1	31	0.0	-63.19	278.01	-2.21	-65.40
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004949849	0	33	0.0	-75.31	300.66	-2.84	-78.15
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949850	0	34	0.0	-53.87	288.38	-3.15	-57.02
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CO1	REAL250004949851	0	34	0.0	-78.87	295.62	-3.96	-82.83
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949852	0	35	0.0	-50.32	295.40	-1.96	-52.28
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004949853	0	31	0.0	-54.30	268.56	-2.75	-57.05
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004949853	1	30	-1.0	-52.87	265.49	-4.09	-56.96
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NN1	REAL250004949854	0	27	0.0	-92.16	261.73	-5.60	-97.76
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004949854	1	27	0.0	-75.35	261.83	-5.61	-80.96
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1	REAL250004949854	1	26	-1.0	-53.03	258.37	-6.02	-59.05
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949855	0	33	0.0	-46.09	280.17	-1.09	-47.18
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004949856	0	34	0.0	-75.30	285.82	-1.26	-76.56
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949857	0	32	0.0	-48.66	270.49	-2.61	-51.27
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949858	0	32	0.0	-48.72	270.90	-2.63	-51.35
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949859	0	33	0.0	-46.17	280.20	-1.09	-47.26
CC12CC(C(=O)[N-]S(=O)(=O)C3=N[N-]C=N3)(C1)[NH2+]C2	REAL250004949860	0	30	-1.0	-90.00	272.32	-2.17	-92.17
CC12CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)(C1)[NH2+]C2	REAL250004949860	1	31	0.0	-52.69	275.74	-2.00	-54.69
NC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=NS1	REAL250004949861	0	25	-1.0	-54.62	261.00	-4.42	-59.04
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949862	0	35	0.0	-51.79	295.27	-2.12	-53.91
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949863	0	33	0.0	-73.27	279.88	-1.38	-74.65
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2CCC2)CC[NH2+]C1	REAL250004949864	0	37	0.0	-59.98	300.89	-0.23	-60.21
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C[NH2+]C2	REAL250004949865	0	31	0.0	-72.24	272.73	-1.58	-73.82
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC[NH2+]C1	REAL250004949866	0	34	0.0	-65.04	293.09	-1.24	-66.28
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC[NH2+]C1	REAL250004949867	0	36	0.0	-52.20	288.06	-0.27	-52.47
O=C([N-]S(=O)(=O)C1=NNC=N1)C1(C2CCC[NH2+]2)CC1	REAL250004949868	0	34	0.0	-67.92	289.75	-0.29	-68.21
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949869	0	31	0.0	-53.13	263.19	-4.69	-57.82
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949870	0	30	0.0	-62.29	263.68	-3.13	-65.42
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC[NH2+]C1	REAL250004949871	0	36	0.0	-75.56	294.70	-1.34	-76.90
NC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC=CCC1	REAL250004949872	0	33	-1.0	-53.68	287.37	-1.97	-55.65
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC=CCC1	REAL250004949872	1	34	0.0	-54.92	289.03	-1.40	-56.32
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCSCC1	REAL250004949873	0	30	-1.0	-51.12	266.42	-1.71	-52.83
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCSCC1	REAL250004949873	1	31	0.0	-53.41	269.26	-1.43	-54.84
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)(C1)OC2	REAL250004949874	0	29	0.0	-81.74	265.72	-5.29	-87.03
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949875	0	29	-1.0	-52.67	281.45	-3.11	-55.78
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=C1F	REAL250004949876	0	26	-1.0	-63.74	258.03	-1.87	-65.61
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(C1)CC[NH2+]C2	REAL250004949877	0	34	0.0	-71.82	284.94	-1.16	-72.98
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004949878	0	37	0.0	-70.13	297.83	-0.44	-70.57
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)S1	REAL250004949879	0	25	-1.0	-56.03	263.38	-5.10	-61.13
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)S1	REAL250004949879	1	26	0.0	-83.22	266.84	-4.69	-87.91
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949880	0	30	0.0	-75.56	279.62	-3.75	-79.31
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949880	1	29	-1.0	-53.72	276.17	-4.15	-57.87
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949881	0	38	0.0	-73.54	306.48	-1.84	-75.38
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949882	0	29	-1.0	-50.82	272.85	-5.22	-56.04
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949883	0	29	-1.0	-61.49	276.68	-3.97	-65.46
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949883	1	29	-1.0	-55.71	274.90	-3.99	-59.70
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2(C1)CCC[NH2+]C2	REAL250004949884	0	37	0.0	-73.37	306.83	-0.40	-73.77
CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=N2)CC[NH2+]C1	REAL250004949885	0	33	0.0	-62.42	278.26	-1.74	-64.16
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC1C1CCC[NH2+]C1	REAL250004949886	0	37	0.0	-79.82	314.14	0.02	-79.80
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949887	0	29	0.0	-66.56	264.98	-3.56	-70.12
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)=NO1	REAL250004949888	0	29	0.0	-93.37	279.09	-3.73	-97.10
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949889	0	30	0.0	-52.34	263.02	-2.11	-54.45
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=NNC=N1)C1=CC=CN=C1	REAL250004949890	0	32	0.0	-50.91	289.80	-2.78	-53.69
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949891	0	31	0.0	-64.68	270.15	-2.77	-67.45
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004949892	0	31	0.0	-78.39	269.28	-1.74	-80.13
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CO1	REAL250004949893	0	31	0.0	-76.36	275.85	-4.73	-81.09
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC([NH3+])CCO1	REAL250004949894	0	34	0.0	-80.40	287.71	-4.30	-84.70
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=NNC=N3)C[C@H]12	REAL250004949895	0	34	0.0	-80.51	283.78	-1.83	-82.34
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=CC[NH2+]CCC1	REAL250004949896	0	31	0.0	-76.29	268.36	-1.43	-77.72
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC[NH2+]C12CCC2	REAL250004949897	0	34	0.0	-64.44	285.28	-1.18	-65.62
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC([NH3+])C1	REAL250004949898	0	30	0.0	-73.59	266.72	-3.16	-76.75
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949899	0	31	0.0	-76.55	276.49	-2.24	-78.79
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004949900	0	32	0.0	-57.41	273.28	-3.81	-61.22
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)O1	REAL250004949901	0	34	0.0	-69.54	289.30	-1.99	-71.53
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)C1=COC2=C1C[NH2+]C2	REAL250004949902	0	27	-1.0	-122.22	262.69	-2.69	-124.91
O=C([N-]S(=O)(=O)C1=NNC=N1)C1=COC2=C1CNC2	REAL250004949902	1	27	-1.0	-59.63	262.61	-4.02	-63.65
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=NNC=N3)C21	REAL250004949903	0	34	0.0	-49.49	271.97	-1.15	-50.64
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949904	0	33	0.0	-62.19	279.02	-1.77	-63.96
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C[NH2+]1	REAL250004949905	0	34	0.0	-64.69	290.73	-2.09	-66.78
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CN1	REAL250004949905	1	33	-1.0	-57.31	288.04	-3.29	-60.60
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CCC1	REAL250004949906	0	33	0.0	-71.09	287.27	-2.52	-73.61
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC=CC1	REAL250004949907	0	31	0.0	-55.60	269.41	-1.75	-57.35
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC2CC1C[NH2+]C2	REAL250004949908	0	34	0.0	-43.07	270.94	-0.54	-43.61
O=C([N-]S(=O)(=O)C1=NNC=N1)C1CC[NH2+]C12CC2	REAL250004949909	0	31	0.0	-63.43	274.08	-1.70	-65.13
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949910	0	36	0.0	-66.20	300.25	-1.19	-67.39
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949911	0	30	0.0	-82.66	270.84	-2.93	-85.59
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949912	0	30	0.0	-76.36	273.96	-2.89	-79.25
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=NNC=N3)C[C@H]12	REAL250004949913	0	28	0.0	-82.78	258.51	-2.96	-85.74
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949914	0	30	0.0	-46.34	277.15	-1.67	-48.01
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C2	REAL250004949915	0	34	0.0	-60.89	284.32	-2.01	-62.90
NC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCCOC1	REAL250004949916	0	33	-1.0	-57.81	283.43	-4.31	-62.12
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CCCOC1	REAL250004949916	1	34	0.0	-56.73	285.71	-3.80	-60.53
O=C([N-]S(=O)(=O)C1=NNC=N1)C1C=CC[NH2+]C1	REAL250004949917	0	28	0.0	-66.11	253.74	-2.26	-68.37
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=N2)CC(F)(F)C1	REAL250004949918	0	26	-1.0	-49.82	252.79	-3.59	-53.41
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=N[N-]C=N1	REAL250004949919	0	30	-1.0	-86.66	267.24	-3.46	-90.12
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=N1	REAL250004949919	1	30	-1.0	-52.73	267.46	-4.59	-57.32
O=C([N-]S(=O)(=O)C1=N[N-]C=N1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004949920	0	30	-1.0	-89.05	262.80	-1.80	-90.85
O=C([N-]S(=O)(=O)C1=NNC=N1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004949920	1	31	0.0	-48.92	266.22	-1.62	-50.54
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)C1	REAL250004949921	0	33	-1.0	-94.05	284.44	-3.28	-97.33
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949921	1	34	0.0	-51.08	295.39	-2.92	-54.00
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=N[N-]C=N2)C1	REAL250004949922	0	33	-1.0	-88.60	295.88	-2.95	-91.55
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NNC=N2)C1	REAL250004949922	1	34	0.0	-49.27	299.30	-2.77	-52.04
NC(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC2CC2C1	REAL250004949923	0	33	-1.0	-56.81	283.63	-1.79	-58.60
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=N1)C1CC2CC2C1	REAL250004949923	1	34	0.0	-57.74	287.19	-1.27	-59.01
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C=N1	REAL250004949924	0	30	0.0	-88.28	284.70	-3.93	-92.21
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=N2)C[NH2+]1	REAL250004949925	0	30	0.0	-64.34	264.68	-2.21	-66.55
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004949926	0	36	-1.0	-55.51	312.39	-2.30	-57.81
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004949926	1	37	0.0	-54.51	316.07	-1.95	-56.46
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004949927	0	37	0.0	-51.77	317.06	-0.65	-52.42
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004949928	0	36	-1.0	-61.73	309.58	-2.41	-64.14
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004949928	1	37	0.0	-56.65	313.19	-2.15	-58.80
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004949929	0	36	-1.0	-61.83	309.88	-2.47	-64.30
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL250004949929	1	37	0.0	-55.91	315.65	-1.92	-57.83
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949930	0	29	0.0	-70.70	283.43	-2.99	-73.69
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)CC1	REAL250004949931	0	27	0.0	-50.53	277.63	-3.11	-53.64
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949932	0	29	0.0	-64.75	281.77	-3.09	-67.84
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949933	0	27	0.0	-58.11	274.39	-2.98	-61.09
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1CCC[NH2+]1	REAL250004949934	0	27	0.0	-40.66	270.43	-2.21	-42.87
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949935	0	26	0.0	-68.64	269.75	-3.64	-72.28
CC(N)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949936	0	22	-1.0	-48.14	244.21	-4.72	-52.86
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949936	1	23	0.0	-50.79	247.43	-4.38	-55.17
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949937	0	28	-1.0	-45.62	281.25	-3.00	-48.62
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949937	1	29	0.0	-50.17	282.38	-2.70	-52.87
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949938	0	29	0.0	-73.23	291.25	-2.85	-76.08
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949939	0	25	-1.0	-44.34	264.89	-3.94	-48.28
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949939	1	26	0.0	-46.17	266.02	-3.63	-49.80
NOCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949940	0	20	-1.0	-49.56	237.04	-4.02	-53.58
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949941	0	23	0.0	-47.85	248.44	-3.10	-50.95
NC1(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)CC1	REAL250004949942	0	23	-1.0	-46.67	253.78	-3.85	-50.52
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949943	0	26	0.0	-59.23	270.00	-2.55	-61.78
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949944	0	26	0.0	-46.65	265.41	-3.57	-50.22
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1CC[NH2+]C1	REAL250004949945	0	27	0.0	-55.58	271.00	-2.37	-57.95
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949946	0	29	0.0	-44.43	287.29	-1.73	-46.16
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949947	0	27	0.0	-40.58	279.86	-1.53	-42.11
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949948	0	22	-1.0	-47.33	244.26	-4.77	-52.10
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949948	1	23	0.0	-46.80	247.57	-4.44	-51.24
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949949	0	26	0.0	-43.20	265.07	-2.58	-45.78
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949950	0	28	-1.0	-44.23	281.00	-3.00	-47.23
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949950	1	29	0.0	-45.56	281.22	-3.02	-48.58
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)[C@@H]1CCC[NH2+]1	REAL250004949951	0	27	0.0	-41.43	271.61	-2.27	-43.70
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949952	0	22	-1.0	-46.93	244.26	-4.76	-51.69
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949952	1	23	0.0	-47.20	247.18	-4.38	-51.58
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949953	0	28	-1.0	-47.30	279.04	-3.03	-50.33
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949953	1	29	0.0	-46.71	282.13	-2.71	-49.42
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949954	0	26	0.0	-46.44	270.12	-2.25	-48.69
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)C1	REAL250004949955	0	27	0.0	-64.13	274.64	-3.22	-67.35
CCCC(N)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949956	0	28	-1.0	-48.51	284.68	-3.21	-51.72
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949956	1	29	0.0	-49.20	287.76	-2.88	-52.08
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949957	0	26	0.0	-46.56	265.32	-2.58	-49.14
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949958	0	26	0.0	-64.90	265.65	-3.74	-68.64
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949959	0	26	0.0	-45.16	265.16	-3.56	-48.72
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949960	0	26	0.0	-43.58	265.16	-3.56	-47.14
NC1(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)CCC1	REAL250004949961	0	26	-1.0	-45.23	270.05	-3.38	-48.61
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)CCC1	REAL250004949961	1	27	0.0	-45.28	272.00	-3.10	-48.38
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949962	0	27	0.0	-64.08	282.05	-3.95	-68.03
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949963	0	29	0.0	-68.59	287.72	-2.90	-71.49
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949964	0	29	0.0	-44.69	280.61	-2.95	-47.64
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949965	0	25	-1.0	-44.33	264.88	-3.94	-48.27
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949965	1	26	0.0	-45.16	266.02	-3.63	-48.79
COCC(N)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949966	0	26	-1.0	-44.54	278.11	-5.72	-50.26
CC1(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)C[NH2+]C1	REAL250004949967	0	27	0.0	-52.64	273.02	-2.69	-55.33
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949968	0	27	0.0	-63.18	276.54	-4.14	-67.32
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949969	0	25	0.0	-48.69	275.87	-1.75	-50.44
C#CCNCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949969	1	24	-1.0	-48.77	272.89	-3.13	-51.90
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949970	0	29	0.0	-44.83	287.01	-1.75	-46.58
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949971	0	29	0.0	-59.89	287.39	-1.86	-61.75
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949972	0	29	0.0	-47.63	281.58	-1.89	-49.52
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)C1	REAL250004949973	0	27	0.0	-63.09	274.01	-3.25	-66.34
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949974	0	29	0.0	-65.91	281.94	-3.11	-69.02
NC(C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1)C1CC1	REAL250004949975	0	26	-1.0	-48.41	274.45	-3.22	-51.63
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1)C1CC1	REAL250004949975	1	27	0.0	-48.17	273.57	-2.91	-51.08
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949976	0	29	0.0	-70.27	286.93	-3.11	-73.38
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949977	0	26	0.0	-42.96	265.08	-2.58	-45.54
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC(Cl)=CS2)CC1	REAL250004949978	0	27	0.0	-43.99	275.94	-1.66	-45.65
O=C([N-]S(=O)(=O)C1=NC(Cl)=CS1)C1=CC[NH2+]C1	REAL250004949979	0	25	0.0	-64.79	265.23	-2.52	-67.31
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949980	0	26	-1.0	-45.00	278.41	-3.43	-48.43
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949980	1	27	0.0	-47.25	280.58	-3.13	-50.38
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949981	0	26	-1.0	-47.03	272.13	-6.89	-53.92
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949982	0	26	-1.0	-47.03	272.13	-6.89	-53.92
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949983	0	29	0.0	-56.87	291.68	-1.70	-58.57
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949984	0	23	-1.0	-48.39	257.69	-3.31	-51.70
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949985	0	23	-1.0	-48.21	257.69	-3.31	-51.52
NOCCCC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949986	0	26	-1.0	-49.64	279.49	-3.60	-53.24
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949987	0	26	-1.0	-45.09	277.34	-5.64	-50.73
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949988	0	26	-1.0	-51.60	273.40	-2.57	-54.17
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949989	0	29	0.0	-44.05	283.61	-2.75	-46.80
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949990	0	29	0.0	-42.41	283.61	-2.75	-45.16
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949991	0	22	-1.0	-41.02	250.74	-4.63	-45.65
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949992	0	28	-1.0	-44.25	286.38	-3.17	-47.42
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949992	1	29	0.0	-45.44	287.52	-2.87	-48.31
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC(Cl)=CS1	REAL250004949993	0	24	0.0	-61.19	258.62	-3.67	-64.86
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004949994	0	29	0.0	-67.54	283.51	-2.79	-70.33
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)CC1	REAL250004949995	0	27	0.0	-46.82	277.97	-2.91	-49.73
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004949996	0	29	0.0	-42.65	278.52	-2.74	-45.39
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004949997	0	27	0.0	-55.51	274.74	-2.78	-58.29
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1CCC[NH2+]1	REAL250004949998	0	27	0.0	-43.07	270.51	-2.02	-45.09
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004949999	0	26	0.0	-65.50	269.83	-3.44	-68.94
CC(N)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950000	0	22	-1.0	-45.40	244.59	-4.58	-49.98
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950000	1	23	0.0	-47.53	247.51	-4.19	-51.72
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950001	0	28	-1.0	-46.49	278.51	-3.16	-49.65
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950001	1	29	0.0	-46.87	282.46	-2.50	-49.37
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950002	0	29	0.0	-70.09	291.33	-2.65	-72.74
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950003	0	25	-1.0	-41.79	264.97	-3.74	-45.53
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950003	1	26	0.0	-42.64	266.36	-3.44	-46.08
NOCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950004	0	20	-1.0	-46.67	237.12	-3.82	-50.49
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950005	0	23	0.0	-44.65	248.52	-2.90	-47.55
NC1(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)CC1	REAL250004950006	0	23	-1.0	-44.95	253.59	-3.65	-48.60
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950007	0	26	0.0	-56.00	270.08	-2.36	-58.36
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950008	0	26	0.0	-43.86	265.49	-3.37	-47.23
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1CC[NH2+]C1	REAL250004950009	0	27	0.0	-55.44	270.82	-2.17	-57.61
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950010	0	29	0.0	-41.18	287.37	-1.54	-42.72
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950011	0	27	0.0	-38.34	279.94	-1.33	-39.67
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950012	0	22	-1.0	-44.44	244.60	-4.57	-49.01
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950012	1	23	0.0	-44.81	247.26	-4.18	-48.99
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950013	0	26	0.0	-40.99	265.16	-2.39	-43.38
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950014	0	28	-1.0	-45.64	278.52	-3.14	-48.78
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950014	1	29	0.0	-43.11	282.47	-2.49	-45.60
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)[C@@H]1CCC[NH2+]1	REAL250004950015	0	27	0.0	-40.54	271.69	-2.06	-42.60
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950016	0	22	-1.0	-44.45	244.60	-4.57	-49.02
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950016	1	23	0.0	-44.15	247.91	-4.25	-48.40
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950017	0	28	-1.0	-42.48	279.82	-3.13	-45.61
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950017	1	29	0.0	-43.12	282.48	-2.50	-45.62
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950018	0	26	0.0	-43.21	270.21	-2.05	-45.26
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)C1	REAL250004950019	0	27	0.0	-64.12	274.45	-3.01	-67.13
CCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950020	0	28	-1.0	-45.63	284.76	-3.01	-48.64
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950020	1	29	0.0	-46.17	287.85	-2.68	-48.85
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950021	0	26	0.0	-43.39	265.41	-2.38	-45.77
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950022	0	26	0.0	-61.77	265.73	-3.54	-65.31
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950023	0	26	0.0	-42.69	265.24	-3.36	-46.05
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950024	0	26	0.0	-41.69	265.24	-3.36	-45.05
NC1(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)CCC1	REAL250004950025	0	26	-1.0	-43.57	269.87	-3.17	-46.74
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)CCC1	REAL250004950025	1	27	0.0	-51.44	272.06	-2.91	-54.35
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950026	0	27	0.0	-61.13	282.14	-3.75	-64.88
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950027	0	29	0.0	-65.04	287.81	-2.71	-67.75
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950028	0	29	0.0	-60.42	280.40	-3.06	-63.48
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950029	0	25	-1.0	-44.88	263.28	-3.77	-48.65
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950029	1	26	0.0	-43.27	266.10	-3.44	-46.71
COCC(N)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950030	0	26	-1.0	-41.69	278.19	-5.53	-47.22
CC1(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)C[NH2+]C1	REAL250004950031	0	27	0.0	-55.91	273.08	-2.50	-58.41
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950032	0	27	0.0	-58.39	280.78	-4.00	-62.39
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950033	0	25	0.0	-45.37	275.96	-1.56	-46.93
C#CCNCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950033	1	24	-1.0	-45.88	272.97	-2.94	-48.82
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950034	0	29	0.0	-41.59	287.09	-1.55	-43.14
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950035	0	29	0.0	-56.65	287.47	-1.66	-58.31
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950036	0	29	0.0	-44.40	281.66	-1.69	-46.09
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)C1	REAL250004950037	0	27	0.0	-61.97	273.83	-3.04	-65.01
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950038	0	29	0.0	-62.76	282.02	-2.92	-65.68
NC(C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1)C1CC1	REAL250004950039	0	26	-1.0	-42.65	275.84	-3.03	-45.68
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1)C1CC1	REAL250004950039	1	27	0.0	-43.23	277.05	-2.54	-45.77
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950040	0	29	0.0	-67.16	287.01	-2.91	-70.07
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950041	0	26	0.0	-40.01	265.42	-2.38	-42.39
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=C(Cl)S2)CC1	REAL250004950042	0	27	0.0	-45.46	275.76	-1.46	-46.92
O=C([N-]S(=O)(=O)C1=NC=C(Cl)S1)C1=CC[NH2+]C1	REAL250004950043	0	25	0.0	-65.88	265.54	-2.31	-68.19
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950044	0	26	-1.0	-45.35	276.51	-3.25	-48.60
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950044	1	27	0.0	-43.93	280.66	-2.93	-46.86
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950045	0	26	-1.0	-44.07	272.47	-6.69	-50.76
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950046	0	26	-1.0	-44.07	272.47	-6.69	-50.76
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950047	0	29	0.0	-53.67	291.76	-1.51	-55.18
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950048	0	23	-1.0	-45.59	258.03	-3.11	-48.70
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950049	0	23	-1.0	-45.57	258.04	-3.10	-48.67
NOCCCC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950050	0	26	-1.0	-46.67	279.57	-3.40	-50.07
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950051	0	26	-1.0	-40.94	278.20	-5.51	-46.45
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950052	0	26	-1.0	-48.76	273.48	-2.37	-51.13
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950053	0	29	0.0	-41.56	283.69	-2.56	-44.12
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950054	0	29	0.0	-40.56	283.69	-2.56	-43.12
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950055	0	22	-1.0	-40.44	250.55	-4.43	-44.87
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950056	0	28	-1.0	-41.73	286.73	-2.97	-44.70
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950056	1	29	0.0	-43.01	287.86	-2.67	-45.68
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=C(Cl)S1	REAL250004950057	0	24	0.0	-61.13	258.44	-3.47	-64.60
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950058	0	32	0.0	-63.46	291.27	-1.66	-65.12
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)CC1	REAL250004950059	0	30	0.0	-45.37	285.72	-1.80	-47.17
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950060	0	32	0.0	-57.38	286.55	-1.92	-59.30
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950061	0	30	0.0	-53.53	282.48	-1.67	-55.20
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1CCC[NH2+]1	REAL250004950062	0	30	0.0	-38.38	278.28	-0.89	-39.27
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950063	0	29	0.0	-61.63	277.59	-2.31	-63.94
CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950064	0	25	-1.0	-39.56	252.35	-3.46	-43.02
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950064	1	26	0.0	-42.82	255.27	-3.07	-45.89
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950065	0	31	-1.0	-39.60	289.10	-1.69	-41.29
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950065	1	32	0.0	-41.81	290.23	-1.39	-43.20
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950066	0	32	0.0	-66.49	299.09	-1.52	-68.01
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950067	0	28	-1.0	-39.79	272.98	-2.63	-42.42
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950067	1	29	0.0	-41.53	274.10	-2.32	-43.85
NOCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950068	0	23	-1.0	-43.99	244.88	-2.70	-46.69
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950069	0	26	0.0	-40.18	256.28	-1.78	-41.96
NC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)CC1	REAL250004950070	0	26	-1.0	-42.89	261.60	-2.53	-45.42
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950071	0	29	0.0	-51.47	277.84	-1.23	-52.70
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950072	0	29	0.0	-40.21	273.25	-2.25	-42.46
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1CC[NH2+]C1	REAL250004950073	0	30	0.0	-53.00	278.85	-1.04	-54.04
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950074	0	32	0.0	-36.58	295.13	-0.42	-37.00
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950075	0	30	0.0	-36.51	287.95	-0.22	-36.73
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950076	0	25	-1.0	-39.57	252.35	-3.46	-43.03
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950076	1	26	0.0	-42.99	255.65	-3.13	-46.12
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950077	0	29	0.0	-38.94	273.17	-1.27	-40.21
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950078	0	31	-1.0	-39.60	289.08	-1.69	-41.29
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950078	1	32	0.0	-41.82	290.22	-1.39	-43.21
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)[C@@H]1CCC[NH2+]1	REAL250004950079	0	30	0.0	-39.34	279.43	-0.95	-40.29
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950080	0	25	-1.0	-42.64	252.35	-3.45	-46.09
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950080	1	26	0.0	-42.83	255.27	-3.07	-45.90
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950081	0	31	-1.0	-40.22	287.83	-2.02	-42.24
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950081	1	32	0.0	-42.10	288.91	-1.72	-43.82
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950082	0	29	0.0	-38.49	277.96	-0.92	-39.41
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)C1	REAL250004950083	0	30	0.0	-61.44	282.40	-1.90	-63.34
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950084	0	31	-1.0	-39.80	294.48	-1.86	-41.66
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950084	1	32	0.0	-41.96	295.61	-1.56	-43.52
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950085	0	29	0.0	-38.94	273.17	-1.27	-40.21
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950086	0	29	0.0	-57.38	273.49	-2.42	-59.80
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950087	0	29	0.0	-40.20	273.24	-2.25	-42.45
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950088	0	29	0.0	-40.22	273.25	-2.25	-42.47
NC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)CCC1	REAL250004950089	0	29	-1.0	-41.56	277.89	-2.06	-43.62
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)CCC1	REAL250004950089	1	30	0.0	-45.36	279.84	-1.78	-47.14
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950090	0	30	0.0	-57.85	289.90	-2.63	-60.48
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950091	0	32	0.0	-60.15	295.57	-1.58	-61.73
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950092	0	32	0.0	-55.41	288.16	-1.93	-57.34
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950093	0	28	-1.0	-42.95	271.01	-2.65	-45.60
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950093	1	29	0.0	-41.47	274.11	-2.32	-43.79
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950094	0	29	-1.0	-39.20	285.95	-4.40	-43.60
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)C[NH2+]C1	REAL250004950095	0	30	0.0	-50.65	280.86	-1.37	-52.02
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950096	0	30	0.0	-57.61	288.52	-2.89	-60.50
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950097	0	28	0.0	-40.38	283.71	-0.43	-40.81
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950097	1	27	-1.0	-42.91	280.73	-1.81	-44.72
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950098	0	32	0.0	-37.09	294.85	-0.44	-37.53
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950099	0	32	0.0	-52.36	295.23	-0.55	-52.91
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950100	0	32	0.0	-38.30	292.02	-0.54	-38.84
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)C1	REAL250004950101	0	30	0.0	-60.27	281.84	-1.93	-62.20
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950102	0	32	0.0	-58.40	289.78	-1.80	-60.20
NC(C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1CC1	REAL250004950103	0	29	-1.0	-43.74	282.56	-1.91	-45.65
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1CC1	REAL250004950103	1	30	0.0	-44.47	281.65	-1.60	-46.07
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950104	0	32	0.0	-63.26	294.77	-1.80	-65.06
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950105	0	29	0.0	-38.90	273.16	-1.26	-40.16
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC(Cl)=C2)CC1	REAL250004950106	0	30	0.0	-43.90	286.07	-0.78	-44.68
O=C([N-]S(=O)(=O)C1=CN=CC(Cl)=C1)C1=CC[NH2+]C1	REAL250004950107	0	28	0.0	-60.34	273.29	-1.18	-61.52
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950108	0	29	-1.0	-39.58	286.29	-2.11	-41.69
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950108	1	30	0.0	-41.67	287.35	-1.78	-43.45
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950109	0	29	-1.0	-42.10	280.22	-5.58	-47.68
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950110	0	29	-1.0	-42.10	280.22	-5.58	-47.68
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950111	0	32	0.0	-49.37	299.52	-0.38	-49.75
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950112	0	29	0.0	-61.88	284.06	-2.27	-64.15
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950113	0	26	-1.0	-45.39	265.09	-1.99	-47.38
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950114	0	26	-1.0	-44.05	265.78	-2.01	-46.06
NOCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950115	0	29	-1.0	-43.82	287.33	-2.27	-46.09
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950116	0	29	-1.0	-40.98	285.43	-4.33	-45.31
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950117	0	29	-1.0	-45.82	281.24	-1.26	-47.08
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950118	0	32	0.0	-39.20	291.69	-1.44	-40.64
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950119	0	32	0.0	-39.23	291.70	-1.44	-40.67
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950120	0	25	-1.0	-36.95	258.82	-3.32	-40.27
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950121	0	31	-1.0	-42.85	292.52	-1.89	-44.74
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950121	1	32	0.0	-41.96	295.61	-1.56	-43.52
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(Cl)=C1	REAL250004950122	0	27	0.0	-58.92	266.45	-2.35	-61.27
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950123	0	39	0.0	-56.27	318.71	-0.59	-56.86
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950124	0	32	-1.0	-48.78	280.43	-2.18	-50.96
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950124	1	33	0.0	-47.25	282.89	-1.62	-48.87
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950125	0	32	-1.0	-48.05	279.28	-1.93	-49.98
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950125	1	33	0.0	-45.79	283.54	-1.86	-47.65
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950126	0	33	0.0	-43.91	283.97	-1.48	-45.39
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950127	0	31	0.0	-42.13	269.50	-0.90	-43.03
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950128	0	33	0.0	-43.40	283.97	-1.48	-44.88
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)CC12	REAL250004950129	0	35	0.0	-77.63	292.88	-0.97	-78.60
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950130	0	34	0.0	-39.81	285.91	-0.10	-39.91
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)[C@H]2C[C@H]21	REAL250004950131	0	32	0.0	-72.93	280.34	-1.39	-74.32
NC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC2CCC1CC2	REAL250004950132	0	37	-1.0	-52.95	298.32	-0.85	-53.80
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC2CCC1CC2	REAL250004950132	1	38	0.0	-49.55	300.98	-0.50	-50.05
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004950133	0	34	0.0	-47.52	284.38	-0.25	-47.77
NC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1F	REAL250004950134	0	30	-1.0	-49.58	284.03	-1.04	-50.62
O=C([N-]S(=O)(=O)C1=COC=C1)C12CCC1CC[NH2+]2	REAL250004950135	0	32	0.0	-47.33	273.23	-0.51	-47.84
CN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(N)=N1	REAL250004950136	0	27	-1.0	-52.06	261.42	-2.13	-54.19
O=C([N-]S(=O)(=O)C1=COC=C1)C12CC(C1)C[NH2+]2	REAL250004950137	0	29	0.0	-48.07	259.49	-1.42	-49.49
O=C([N-]S(=O)(=O)C1=COC=C1)C12CCC(C[NH2+]1)C2	REAL250004950138	0	32	0.0	-46.26	274.21	-0.79	-47.05
O=C([N-]S(=O)(=O)C1=COC=C1)C12CC1C[NH2+]CCC2	REAL250004950139	0	35	0.0	-66.87	288.99	0.49	-66.38
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950140	0	38	0.0	-75.41	317.86	-0.17	-75.58
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950141	0	30	-1.0	-45.29	278.06	-2.09	-47.38
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950141	1	31	0.0	-47.19	279.19	-1.79	-48.98
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950142	0	36	0.0	-43.97	305.47	-0.70	-44.67
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004950143	0	28	0.0	-81.27	277.50	-1.74	-83.01
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950144	0	36	0.0	-43.45	305.47	-0.70	-44.15
N#CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC[NH2+]CC1	REAL250004950145	0	35	0.0	-64.39	303.26	-0.27	-64.66
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950146	0	34	0.0	-60.14	292.30	-0.12	-60.26
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950147	0	32	0.0	-41.46	285.53	-0.35	-41.81
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)C1=COC=C1	REAL250004950148	0	38	0.0	-66.35	290.43	-0.09	-66.44
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950149	0	31	0.0	-57.09	265.19	-1.32	-58.41
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CCC[NH2+]CC1	REAL250004950150	0	32	0.0	-72.76	274.18	-0.28	-73.04
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950151	0	36	0.0	-67.73	292.42	-1.68	-69.41
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950152	0	37	0.0	-43.57	292.87	-0.96	-44.53
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950153	0	34	0.0	-59.93	285.19	-0.96	-60.89
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950154	0	33	-1.0	-48.12	300.57	0.50	-47.62
COCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]C1	REAL250004950155	0	35	0.0	-56.84	299.39	-1.87	-58.71
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950156	0	33	-1.0	-49.75	307.60	-1.36	-51.11
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950156	1	34	0.0	-57.54	308.73	-1.06	-58.60
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950157	0	29	0.0	-78.72	264.18	-2.09	-80.81
CN1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)NCC1=O	REAL250004950158	0	31	-1.0	-45.57	282.22	-4.27	-49.84
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950159	0	31	0.0	-43.79	269.68	-1.53	-45.32
CC(C)C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C(C)[NH3+]	REAL250004950160	0	36	0.0	-43.40	289.34	-0.59	-43.99
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950161	0	39	0.0	-44.52	299.12	-0.37	-44.89
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950162	0	30	-1.0	-49.95	284.15	-2.17	-52.12
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950162	1	31	0.0	-52.60	287.24	-1.84	-54.44
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950163	0	34	0.0	-68.96	284.85	-1.44	-70.40
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC12CCC[NH2+]C2	REAL250004950164	0	35	0.0	-69.90	297.84	0.13	-69.77
CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC[NH2+]1	REAL250004950165	0	34	0.0	-45.31	283.85	0.03	-45.28
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950166	0	31	0.0	-60.48	274.25	-0.93	-61.41
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CO1	REAL250004950167	0	28	0.0	-77.14	269.12	-2.74	-79.88
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CO1	REAL250004950167	1	27	-1.0	-51.85	265.66	-3.14	-54.99
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950168	0	27	-1.0	-47.90	256.30	-2.64	-50.54
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950169	0	34	0.0	-76.08	314.57	-0.95	-77.03
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950170	0	31	0.0	-58.47	273.16	-3.03	-61.50
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950171	0	31	0.0	-62.05	274.99	-1.82	-63.87
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(C1)C2	REAL250004950172	0	32	0.0	-82.90	285.28	-1.38	-84.28
NC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC2(CCC2)C1	REAL250004950173	0	34	-1.0	-47.84	292.48	-1.03	-48.87
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC2(CCC2)C1	REAL250004950173	1	35	0.0	-51.67	294.48	-0.77	-52.44
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950174	0	33	0.0	-81.80	296.72	0.27	-81.53
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950175	0	39	0.0	-51.00	311.58	-0.93	-51.93
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950176	0	34	0.0	-57.90	285.64	-0.40	-58.30
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004950177	0	38	0.0	-73.20	319.83	1.03	-72.17
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950178	0	31	0.0	-71.64	274.42	-1.92	-73.56
O=C([N-]S(=O)(=O)C1=COC=C1)C(F)C1CC[NH2+]C1	REAL250004950179	0	31	0.0	-63.58	273.69	-1.11	-64.69
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950180	0	32	0.0	-56.79	281.66	-3.80	-60.59
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950181	0	33	-1.0	-46.67	298.34	-3.42	-50.09
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950182	0	31	0.0	-41.53	265.03	-1.88	-43.41
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950183	0	34	0.0	-69.06	288.57	-1.47	-70.53
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950184	0	34	0.0	-48.77	277.71	-1.40	-50.17
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950185	0	34	0.0	-59.12	282.04	-1.65	-60.77
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950186	0	37	0.0	-47.42	294.78	-0.93	-48.35
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950187	0	34	0.0	-69.80	289.50	-1.38	-71.18
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]1	REAL250004950188	0	34	0.0	-63.81	288.95	-0.40	-64.21
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=NC2=C1CCN2	REAL250004950189	0	30	-1.0	-50.58	278.36	-0.51	-51.09
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2C=CC1[NH2+]C2	REAL250004950190	0	33	0.0	-59.94	279.41	-0.34	-60.28
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC(C2CC2)[NH2+]1	REAL250004950191	0	35	0.0	-38.64	301.06	0.47	-38.17
CC(C)(C(=O)[N-]S(=O)(=O)C1=COC=C1)N1C=C(N)C=N1	REAL250004950192	0	33	-1.0	-51.47	301.76	-1.93	-53.40
CC(C)(C(=O)[N-]S(=O)(=O)C1=COC=C1)N1C=CC(N)=N1	REAL250004950193	0	33	-1.0	-47.91	300.57	-1.01	-48.92
O=C([N-]S(=O)(=O)C1=COC=C1)C1[NH2+]CC12CCCC2	REAL250004950194	0	35	0.0	-49.39	294.16	-0.53	-49.92
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950195	0	35	0.0	-50.88	300.92	-2.10	-52.98
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950196	0	32	0.0	-64.34	275.78	-2.39	-66.73
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004950197	0	29	0.0	-45.19	254.87	-1.25	-46.44
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950198	0	35	0.0	-71.93	302.79	0.23	-71.70
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004950199	0	33	0.0	-57.66	283.22	-2.58	-60.24
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCOC1	REAL250004950200	0	35	0.0	-55.66	286.49	-2.35	-58.01
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950201	0	29	0.0	-47.45	256.14	-2.64	-50.09
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950202	0	27	-1.0	-43.90	273.75	-2.36	-46.26
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)OC(C[NH3+])=C1	REAL250004950203	0	31	0.0	-80.16	286.71	-2.05	-82.21
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)OC(CN)=C1	REAL250004950203	1	30	-1.0	-54.51	283.25	-2.45	-56.96
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950204	0	31	0.0	-47.49	280.97	-2.61	-50.10
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950205	0	34	0.0	-54.19	301.97	0.38	-53.81
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=COC=C1	REAL250004950206	0	35	0.0	-59.48	299.96	0.14	-59.34
NCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=CO1	REAL250004950207	0	26	-1.0	-51.50	256.26	-6.65	-58.15
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=CO1	REAL250004950207	1	27	0.0	-58.13	259.73	-6.26	-64.39
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1(F)F	REAL250004950208	0	28	0.0	-60.13	264.72	-2.35	-62.48
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004950209	0	35	0.0	-58.88	290.13	-0.18	-59.06
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950210	0	35	0.0	-60.40	303.99	0.07	-60.33
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950211	0	37	0.0	-69.57	296.65	-0.54	-70.11
CN1N=CC(N)=C1CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950212	0	33	-1.0	-47.54	304.41	-1.98	-49.52
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004950213	0	29	0.0	-43.84	253.55	-1.28	-45.12
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950214	0	34	0.0	-55.13	289.44	-0.53	-55.66
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004950215	0	34	0.0	-88.72	311.17	-2.21	-90.93
O=C([N-]S(=O)(=O)C1=COC=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004950216	0	32	0.0	-38.22	265.46	0.13	-38.09
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004950217	0	32	0.0	-59.52	268.10	-0.97	-60.49
O=C([N-]S(=O)(=O)C1=COC=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004950218	0	32	0.0	-46.32	274.88	-0.30	-46.62
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC[NH2+]CC1	REAL250004950219	0	31	0.0	-66.04	267.96	-1.11	-67.15
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004950220	0	27	-1.0	-53.85	260.16	-0.98	-54.83
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004950221	0	27	-1.0	-54.44	260.03	-0.97	-55.41
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004950222	0	31	0.0	-86.55	285.88	-0.81	-87.36
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC[NH2+]C1	REAL250004950223	0	31	0.0	-60.93	267.83	-1.12	-62.05
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950224	0	33	-1.0	-46.10	303.55	-0.42	-46.52
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950225	0	32	-1.0	-45.64	282.45	-2.15	-47.79
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950225	1	33	0.0	-45.79	283.53	-1.86	-47.65
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950226	0	27	-1.0	-49.52	257.05	-7.29	-56.81
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950227	0	27	-1.0	-50.42	255.44	-0.64	-51.06
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950228	0	36	0.0	-45.41	297.51	-0.10	-45.51
N[C@H](C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004950229	0	30	-1.0	-50.09	279.77	-1.21	-51.30
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950230	0	36	0.0	-75.90	312.86	-0.76	-76.66
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950231	0	32	-1.0	-45.62	274.39	-2.00	-47.62
NC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004950232	0	30	-1.0	-47.67	264.85	-2.25	-49.92
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004950232	1	31	0.0	-51.27	268.77	-2.04	-53.31
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004950233	0	34	0.0	-42.32	300.62	0.01	-42.31
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004950234	0	31	0.0	-77.50	285.88	-0.82	-78.32
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950235	0	33	0.0	-73.66	291.36	-1.54	-75.20
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1N	REAL250004950236	0	30	-1.0	-54.48	277.92	-0.21	-54.69
CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC=C1N	REAL250004950237	0	30	-1.0	-55.60	277.81	-0.20	-55.80
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004950238	0	30	-1.0	-50.51	282.53	-0.39	-50.90
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004950239	0	30	-1.0	-50.53	282.54	-0.40	-50.93
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950240	0	34	0.0	-64.56	285.62	-0.38	-64.94
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004950241	0	29	0.0	-43.41	259.10	-1.05	-44.46
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C2NCCC2=C1	REAL250004950242	0	31	-1.0	-55.17	285.03	0.35	-54.82
CC(N)(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250004950243	0	30	-1.0	-47.10	268.55	-1.86	-48.96
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250004950243	1	31	0.0	-47.29	270.87	-1.56	-48.85
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950244	0	32	-1.0	-49.72	279.21	-2.16	-51.88
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950244	1	33	0.0	-46.89	281.56	-1.80	-48.69
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC12CC[NH2+]CC2	REAL250004950245	0	35	0.0	-63.77	296.16	0.18	-63.59
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950246	0	28	0.0	-66.56	264.28	-6.04	-72.60
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950246	1	27	-1.0	-45.98	260.98	-6.45	-52.43
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950247	0	33	0.0	-64.01	281.36	-3.22	-67.23
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950248	0	31	0.0	-42.69	280.41	-0.17	-42.86
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950249	0	34	0.0	-60.57	282.05	-1.62	-62.19
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950250	0	31	0.0	-52.93	280.28	-0.46	-53.39
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950251	0	30	-1.0	-45.81	280.33	0.04	-45.77
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950252	0	33	0.0	-53.04	287.46	-0.65	-53.69
COC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]CC1	REAL250004950253	0	35	0.0	-65.81	292.39	-2.11	-67.92
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1CCCC[NH2+]1	REAL250004950254	0	31	0.0	-41.28	267.94	-0.85	-42.13
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950255	0	30	-1.0	-49.38	286.53	-2.22	-51.60
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950255	1	31	0.0	-48.98	289.62	-1.89	-50.87
N[C@@H](C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004950256	0	30	-1.0	-50.14	279.80	-1.21	-51.35
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1CCCC[NH2+]1	REAL250004950257	0	31	0.0	-41.57	268.42	-0.93	-42.50
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950258	0	30	-1.0	-46.17	288.48	-2.20	-48.37
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950258	1	31	0.0	-49.58	289.62	-1.89	-51.47
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950259	0	32	-1.0	-45.35	277.94	-1.84	-47.19
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950259	1	33	0.0	-46.42	279.01	-1.55	-47.97
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004950260	0	29	0.0	-70.40	261.98	-1.08	-71.48
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950261	0	31	0.0	-41.74	269.26	-0.85	-42.59
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950262	0	37	0.0	-68.14	308.05	0.31	-67.83
O=C([N-]S(=O)(=O)C1=COC=C1)C1C[NH2+]CCO1	REAL250004950263	0	29	0.0	-63.25	260.02	-2.30	-65.55
O=C([N-]S(=O)(=O)C1=COC=C1)C1CNCCO1	REAL250004950263	1	28	-1.0	-50.82	256.85	-3.65	-54.47
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950264	0	33	-1.0	-46.10	303.55	-0.42	-46.52
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950265	0	37	0.0	-71.12	308.05	0.32	-70.80
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950266	0	35	0.0	-70.04	302.18	-0.64	-70.68
O=C([N-]S(=O)(=O)C1=COC=C1)C1CSCN1	REAL250004950267	0	25	-1.0	-43.39	247.53	-3.27	-46.66
O=C([N-]S(=O)(=O)C1=COC=C1)C1CSC[NH2+]1	REAL250004950267	1	26	0.0	-41.02	251.02	-1.84	-42.86
COCCC(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950268	0	30	-1.0	-46.35	277.42	-4.37	-50.72
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950268	1	31	0.0	-48.65	278.55	-4.06	-52.71
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950269	0	32	-1.0	-45.42	286.75	-1.87	-47.29
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950269	1	33	0.0	-46.34	287.88	-1.58	-47.92
NC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004950270	0	30	-1.0	-50.08	279.77	-1.21	-51.29
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950271	0	34	0.0	-66.72	285.61	-0.39	-67.11
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CC=C1	REAL250004950272	0	34	0.0	-59.59	301.92	-0.39	-59.98
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]CC1	REAL250004950273	0	34	0.0	-55.73	281.68	-0.70	-56.43
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC[NH2+]C1	REAL250004950274	0	34	0.0	-46.06	281.66	-0.48	-46.54
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]C1	REAL250004950275	0	31	0.0	-56.74	268.49	-1.39	-58.13
CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]C1	REAL250004950276	0	34	0.0	-50.40	283.08	-0.12	-50.52
NC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC=C1F	REAL250004950277	0	27	-1.0	-48.06	265.59	-0.88	-48.94
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950278	0	34	0.0	-77.31	288.56	-1.46	-78.77
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950279	0	34	0.0	-60.53	282.04	-1.62	-62.15
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950280	0	33	0.0	-43.66	279.13	-1.73	-45.39
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004950281	0	26	-1.0	-51.37	255.02	-1.90	-53.27
O=C([N-]S(=O)(=O)C1=COC=C1)C1COCCN1	REAL250004950282	0	28	-1.0	-47.22	256.83	-4.59	-51.81
O=C([N-]S(=O)(=O)C1=COC=C1)C1COCC[NH2+]1	REAL250004950282	1	29	0.0	-41.19	259.10	-3.25	-44.44
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC[NH2+]1	REAL250004950283	0	31	0.0	-45.17	268.39	-1.12	-46.29
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950284	0	32	0.0	-42.05	276.99	-2.50	-44.55
O=C(CC1COCCN1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950284	1	31	-1.0	-50.54	276.44	-3.64	-54.18
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1COCCN1	REAL250004950285	0	28	-1.0	-46.82	256.12	-4.63	-51.45
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1COCC[NH2+]1	REAL250004950285	1	29	0.0	-41.23	259.10	-3.25	-44.48
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004950286	0	23	-1.0	-51.75	246.47	-2.83	-54.58
NCC1=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CS1	REAL250004950287	0	26	-1.0	-56.29	268.67	-4.35	-60.64
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CS1	REAL250004950287	1	27	0.0	-80.21	272.13	-3.96	-84.17
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950288	0	33	0.0	-63.15	282.82	-1.91	-65.06
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)C1=COC=C1	REAL250004950289	0	26	-1.0	-46.89	264.50	-2.63	-49.52
CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)SC(N)=N1	REAL250004950290	0	26	-1.0	-51.34	263.53	-2.21	-53.55
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950291	0	34	0.0	-45.07	307.22	-1.01	-46.08
C=CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC[NH2+]1	REAL250004950292	0	35	0.0	-46.43	299.18	0.38	-46.05
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950293	0	31	-1.0	-58.43	283.21	-3.75	-62.18
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCCC[NH2+]1	REAL250004950294	0	34	0.0	-40.35	279.62	-0.34	-40.69
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C(O)=C1	REAL250004950295	0	28	-1.0	-56.05	268.79	-2.42	-58.47
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004950296	0	28	0.0	-79.40	268.82	-2.73	-82.13
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004950296	1	27	-1.0	-53.63	265.35	-3.14	-56.77
O=C([N-]S(=O)(=O)C1=COC=C1)C12CCC(CC1)[NH2+]2	REAL250004950297	0	32	0.0	-45.35	274.58	-0.93	-46.28
O=C([N-]S(=O)(=O)C1=COC=C1)C1(F)CC[NH2+]C1	REAL250004950298	0	28	0.0	-56.05	255.17	-1.86	-57.91
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950299	0	33	0.0	-61.54	280.90	-3.53	-65.07
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950300	0	35	0.0	-43.47	304.82	-1.38	-44.85
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250004950301	0	31	0.0	-42.19	269.78	-1.30	-43.49
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950302	0	27	-1.0	-45.02	261.76	-0.57	-45.59
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950303	0	33	-1.0	-46.22	291.72	-0.08	-46.30
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004950304	0	33	-1.0	-50.44	301.18	-0.53	-50.97
O=C([N-]S(=O)(=O)C1=COC=C1)C1C[NH2+]CC12CC2	REAL250004950305	0	32	0.0	-60.88	279.91	-0.74	-61.62
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950306	0	26	-1.0	-47.13	254.08	-3.21	-50.34
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950307	0	33	0.0	-69.60	273.31	-1.89	-71.49
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC12CC[NH2+]C2	REAL250004950308	0	32	0.0	-70.08	281.88	-0.59	-70.67
O=C([N-]S(=O)(=O)C1=COC=C1)C1C[NH2+]CCC1(F)F	REAL250004950309	0	31	0.0	-70.28	277.04	-1.02	-71.30
O=C([N-]S(=O)(=O)C1=COC=C1)C1([NH2+]C2CC2)CCC1	REAL250004950310	0	35	0.0	-46.40	296.43	1.22	-45.18
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004950311	0	29	0.0	-68.97	276.22	-3.62	-72.59
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004950311	1	28	-1.0	-45.25	272.75	-4.02	-49.27
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950312	0	27	-1.0	-47.23	260.34	-2.04	-49.27
CN1N=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1N	REAL250004950313	0	27	-1.0	-58.17	263.54	-2.56	-60.73
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950314	0	30	-1.0	-53.07	276.18	-0.30	-53.37
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950315	0	39	0.0	-40.45	314.25	0.63	-39.82
C[NH2+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CN(C)N=C1	REAL250004950316	0	34	0.0	-45.74	305.78	-1.37	-47.11
CNC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CN(C)N=C1	REAL250004950316	1	33	-1.0	-52.23	306.62	-2.62	-54.85
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950317	0	35	0.0	-55.05	301.70	-2.14	-57.19
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950318	0	35	-1.0	-45.72	300.75	-1.49	-47.21
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950318	1	36	0.0	-47.78	300.58	-0.96	-48.74
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950319	0	33	0.0	-42.08	288.02	-0.29	-42.37
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950320	0	31	-1.0	-52.97	292.10	-3.25	-56.22
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004950321	0	31	0.0	-47.65	266.50	-0.86	-48.51
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950322	0	33	0.0	-41.00	287.12	-0.46	-41.46
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950323	0	31	0.0	-39.47	277.37	-0.52	-39.99
NC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CSC=N1	REAL250004950324	0	26	-1.0	-51.67	267.42	-4.30	-55.97
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950325	0	32	0.0	-69.86	279.90	-1.77	-71.63
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950326	0	34	0.0	-58.09	284.30	-0.51	-58.60
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004950327	0	30	0.0	-85.82	285.44	-4.44	-90.26
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950328	0	31	0.0	-65.22	269.40	-1.08	-66.30
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[NH2+]CCO1	REAL250004950329	0	29	0.0	-63.77	260.02	-2.30	-66.07
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1CNCCO1	REAL250004950329	1	28	-1.0	-50.80	256.85	-3.66	-54.46
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004950330	0	26	-1.0	-56.07	256.07	-2.01	-58.08
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004950331	0	31	0.0	-46.33	268.84	-1.93	-48.26
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)C[NH2+]CCO1	REAL250004950332	0	32	0.0	-46.88	274.02	-2.66	-49.54
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CNCCO1	REAL250004950332	1	31	-1.0	-46.73	270.94	-4.01	-50.74
O=C([N-]S(=O)(=O)C1=COC=C1)C1CNC2=CC=CC=C21	REAL250004950333	0	31	-1.0	-51.00	284.47	0.02	-50.98
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950334	0	30	-1.0	-48.50	273.18	-1.89	-50.39
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950334	1	31	0.0	-44.72	277.99	-1.62	-46.34
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950335	0	34	0.0	-66.24	291.81	-0.35	-66.59
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C2C[NH2+]CC2=C1	REAL250004950336	0	32	0.0	-81.81	288.98	0.46	-81.35
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004950337	0	25	-1.0	-54.26	250.78	-3.86	-58.12
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950338	0	33	-1.0	-45.18	299.56	-1.31	-46.49
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950338	1	34	0.0	-46.09	300.69	-1.01	-47.10
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1C[NH2+]CCO1	REAL250004950339	0	29	0.0	-63.76	260.02	-2.30	-66.06
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1CNCCO1	REAL250004950339	1	28	-1.0	-50.93	256.84	-3.66	-54.59
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950340	0	36	0.0	-42.25	292.53	-1.24	-43.49
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004950341	0	34	0.0	-51.27	281.20	-0.67	-51.94
NC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCC1	REAL250004950342	0	30	-1.0	-45.84	270.04	-2.15	-47.99
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCC1	REAL250004950342	1	31	0.0	-46.61	272.79	-1.78	-48.39
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950343	0	30	-1.0	-48.94	279.14	-0.30	-49.24
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=C2CCNC2=C1	REAL250004950344	0	31	-1.0	-55.28	285.04	0.32	-54.96
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC[NH2+]1	REAL250004950345	0	34	0.0	-47.95	280.71	-0.32	-48.27
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=C1	REAL250004950346	0	26	-1.0	-57.66	255.93	-2.86	-60.52
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950347	0	31	0.0	-45.33	277.34	-0.71	-46.04
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC[NH2+]CC1	REAL250004950348	0	34	0.0	-69.46	279.21	-0.65	-70.11
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950349	0	34	0.0	-42.26	289.26	-0.32	-42.58
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCCC[NH2+]C1	REAL250004950350	0	34	0.0	-56.07	278.97	-0.57	-56.64
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC=N1	REAL250004950351	0	30	0.0	-68.99	281.21	-2.66	-71.65
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC=N1	REAL250004950351	1	29	-1.0	-48.42	277.75	-3.07	-51.49
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950352	0	33	0.0	-66.77	291.61	-0.44	-67.21
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=N1	REAL250004950353	0	33	0.0	-85.17	306.94	-3.68	-88.85
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004950354	0	34	0.0	-84.82	303.58	-0.08	-84.90
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC=CC2=C1CCN2	REAL250004950355	0	31	-1.0	-54.09	283.00	0.30	-53.79
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)N=C1	REAL250004950356	0	29	-1.0	-55.90	276.03	-2.01	-57.91
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004950357	0	30	-1.0	-54.08	280.06	-0.06	-54.14
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950358	0	35	-1.0	-48.61	302.36	-1.39	-50.00
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950358	1	36	0.0	-46.54	305.45	-1.06	-47.60
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950359	0	34	0.0	-62.13	290.24	-1.43	-63.56
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2CCC1[NH2+]C2	REAL250004950360	0	35	0.0	-62.23	284.41	-0.24	-62.47
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950361	0	36	0.0	-41.72	292.53	-1.25	-42.97
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950362	0	37	0.0	-40.92	309.60	0.24	-40.68
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1CSCN1	REAL250004950363	0	25	-1.0	-42.88	246.41	-3.24	-46.12
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1CSC[NH2+]1	REAL250004950363	1	26	0.0	-41.95	250.82	-1.85	-43.80
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950364	0	31	0.0	-44.65	264.88	-1.05	-45.70
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2CC[NH2+]CC2)CC1	REAL250004950365	0	38	0.0	-72.94	311.00	0.82	-72.12
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950366	0	27	-1.0	-49.52	257.05	-7.30	-56.82
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950367	0	33	-1.0	-48.01	285.44	-1.61	-49.62
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950367	1	34	0.0	-51.29	288.64	-1.37	-52.66
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950368	0	36	-1.0	-47.96	298.19	-1.17	-49.13
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950368	1	37	0.0	-50.00	297.30	-0.69	-50.69
O=C([N-]S(=O)(=O)C1=COC=C1)C1NOC2CCCC21	REAL250004950369	0	32	-1.0	-48.45	276.86	-1.83	-50.28
NC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCOC1	REAL250004950370	0	31	-1.0	-47.95	274.60	-3.90	-51.85
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCOC1	REAL250004950370	1	32	0.0	-54.32	272.72	-3.52	-57.84
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950371	0	36	0.0	-43.06	297.14	-1.10	-44.16
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950372	0	37	0.0	-58.41	308.12	0.57	-57.84
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004950373	0	34	0.0	-88.83	307.39	-0.03	-88.86
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950374	0	32	-1.0	-49.47	299.21	-2.62	-52.09
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950374	1	33	0.0	-55.68	300.35	-2.31	-57.99
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950375	0	29	-1.0	-45.44	277.32	-3.38	-48.82
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250004950376	0	37	0.0	-65.06	305.70	-0.66	-65.72
O=C([N-]S(=O)(=O)C1=COC=C1)C1NCCC2=C1C=CO2	REAL250004950377	0	31	-1.0	-51.88	283.55	-1.99	-53.87
O=C([N-]S(=O)(=O)C1=COC=C1)C1[NH2+]CCC2=C1C=CO2	REAL250004950377	1	32	0.0	-47.35	284.34	-0.32	-47.67
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950378	0	29	0.0	-41.84	256.09	-4.48	-46.32
O=C([N-]S(=O)(=O)C1=COC=C1)C1C2NCCOC21	REAL250004950379	0	29	-1.0	-48.68	264.48	-4.11	-52.79
O=C([N-]S(=O)(=O)C1=COC=C1)C1C2[NH2+]CCOC21	REAL250004950379	1	30	0.0	-52.05	259.08	-1.91	-53.96
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950380	0	31	0.0	-42.05	276.92	-3.92	-45.97
O=C([N-]S(=O)(=O)C1=COC=C1)C1C2CCC[NH2+]C21	REAL250004950381	0	32	0.0	-58.79	276.71	-0.37	-59.16
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950382	0	33	0.0	-45.53	295.63	-2.20	-47.73
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950383	0	33	-1.0	-50.84	280.85	-1.76	-52.60
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950383	1	34	0.0	-52.12	282.93	-1.42	-53.54
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1N	REAL250004950384	0	26	-1.0	-48.40	261.81	-2.59	-50.99
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950385	0	34	0.0	-59.31	284.43	-0.94	-60.25
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950386	0	30	0.0	-44.37	276.70	-4.18	-48.55
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950386	1	29	-1.0	-45.11	273.24	-4.57	-49.68
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950387	0	37	0.0	-61.60	292.97	-0.30	-61.90
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004950388	0	30	0.0	-76.71	280.90	-2.64	-79.35
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950389	0	26	-1.0	-43.42	257.71	-2.97	-46.39
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCOC1	REAL250004950390	0	35	0.0	-53.06	294.62	-2.62	-55.68
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950391	0	37	0.0	-58.36	308.12	0.57	-57.79
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950392	0	36	-1.0	-51.14	304.06	-1.11	-52.25
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950392	1	37	0.0	-51.38	306.61	-0.95	-52.33
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(C1)CO2	REAL250004950393	0	33	0.0	-74.65	292.44	-3.39	-78.04
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950394	0	31	-1.0	-45.03	280.58	-3.89	-48.92
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950395	0	37	0.0	-60.96	295.77	-0.91	-61.87
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCC1	REAL250004950396	0	37	0.0	-54.87	305.93	-0.45	-55.32
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004950397	0	31	0.0	-55.82	280.99	-1.11	-56.93
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950398	0	32	0.0	-75.10	280.66	-2.63	-77.73
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C2C[NH2+]CCN2C=N1	REAL250004950399	0	32	0.0	-76.31	286.24	-0.53	-76.84
O=C([N-]S(=O)(=O)C1=COC=C1)C1=C2CNCCN2C=N1	REAL250004950399	1	31	-1.0	-61.48	283.24	-1.86	-63.34
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950400	0	32	-1.0	-51.74	293.89	-1.57	-53.31
O=C([N-]S(=O)(=O)C1=COC=C1)C1C[NH2+]CC12CCC2	REAL250004950401	0	35	0.0	-61.22	293.27	-0.27	-61.49
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950402	0	34	0.0	-59.42	292.27	-0.06	-59.48
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950403	0	32	-1.0	-48.54	284.79	-1.91	-50.45
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950403	1	33	0.0	-46.04	287.89	-1.58	-47.62
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950404	0	32	-1.0	-47.77	296.16	-2.23	-50.00
NC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=CC=N1	REAL250004950405	0	26	-1.0	-49.76	255.40	-1.88	-51.64
NC(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950406	0	37	-1.0	-48.60	313.25	-0.08	-48.68
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950406	1	38	0.0	-45.86	317.51	-0.03	-45.89
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)CCOC1	REAL250004950407	0	35	0.0	-63.51	298.96	-3.17	-66.68
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)CCC[NH2+]1	REAL250004950408	0	37	0.0	-57.65	306.27	0.21	-57.44
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC(OC)C1	REAL250004950409	0	35	0.0	-50.95	299.89	-1.88	-52.83
N[C@]1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[C@H](O)C1	REAL250004950410	0	31	-1.0	-51.32	275.32	-5.60	-56.92
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[C@H](O)C1	REAL250004950410	1	32	0.0	-49.47	277.90	-5.40	-54.87
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)[NH2+]C1	REAL250004950411	0	37	0.0	-40.14	302.69	0.16	-39.98
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950412	0	30	-1.0	-48.70	265.04	-1.78	-50.48
O=C([N-]S(=O)(=O)C1=COC=C1)C12COC(C[NH2+]1)C2	REAL250004950413	0	30	0.0	-44.77	266.33	-3.25	-48.02
O=C([N-]S(=O)(=O)C1=COC=C1)C12COC(CN1)C2	REAL250004950413	1	29	-1.0	-48.24	262.84	-4.48	-52.72
O=C([N-]S(=O)(=O)C1=COC=C1)C1C[NH2+]CCC12CCC2	REAL250004950414	0	38	0.0	-61.86	301.08	0.41	-61.45
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950415	0	31	0.0	-69.62	270.31	-2.11	-71.73
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950416	0	29	-1.0	-47.31	279.50	-1.73	-49.04
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CCC[NH2+]C1	REAL250004950417	0	29	0.0	-64.59	259.27	-1.07	-65.66
O=C([N-]S(=O)(=O)C1=COC=C1)C1C[NH2+]CC2=CNN=C21	REAL250004950418	0	32	0.0	-67.41	285.22	-2.51	-69.92
O=C([N-]S(=O)(=O)C1=COC=C1)C1CNCC2=CNN=C21	REAL250004950418	1	31	-1.0	-55.80	282.08	-3.90	-59.70
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950419	0	35	0.0	-45.18	280.29	-0.78	-45.96
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1CCC[NH2+]C1	REAL250004950420	0	31	0.0	-60.99	267.82	-1.12	-62.11
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)SC=C1	REAL250004950421	0	28	0.0	-47.48	270.86	-1.81	-49.29
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950422	0	32	0.0	-69.25	285.43	-1.36	-70.61
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004950423	0	35	0.0	-64.11	297.96	0.15	-63.96
O=C([N-]S(=O)(=O)C1=COC=C1)C12CC(C[NH2+]1)CCC2	REAL250004950424	0	35	0.0	-44.23	284.19	-0.19	-44.42
CC1=C(C(N)C(=O)[N-]S(=O)(=O)C2=COC=C2)C=NN1C	REAL250004950425	0	33	-1.0	-49.63	300.92	-3.00	-52.63
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950426	0	35	0.0	-70.17	299.27	-1.20	-71.37
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CO1	REAL250004950427	0	28	0.0	-53.82	265.22	-2.79	-56.61
NCC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=CO1	REAL250004950427	1	27	-1.0	-53.64	261.75	-3.20	-56.84
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950428	0	38	0.0	-40.49	316.65	0.94	-39.55
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004950429	0	35	0.0	-41.11	291.98	0.12	-40.99
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950430	0	34	0.0	-49.33	282.49	-0.57	-49.90
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950431	0	37	0.0	-74.02	299.23	-0.97	-74.99
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950432	0	35	0.0	-40.00	301.26	0.44	-39.56
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950433	0	28	-1.0	-46.00	266.65	-0.83	-46.83
NC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC(F)(F)C1	REAL250004950434	0	30	-1.0	-43.57	283.48	-1.99	-45.56
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC(F)(F)C1	REAL250004950434	1	31	0.0	-51.50	286.01	-1.62	-53.12
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950435	0	31	-1.0	-47.26	281.22	-3.72	-50.98
CC(C)(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC[NH2+]CC1	REAL250004950436	0	38	0.0	-64.87	312.62	0.51	-64.36
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950437	0	33	-1.0	-51.66	302.33	-2.66	-54.32
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950438	0	34	-1.0	-49.83	295.55	-3.46	-53.29
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950438	1	35	0.0	-48.70	297.37	-2.90	-51.60
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950439	0	34	0.0	-44.81	278.11	-0.30	-45.11
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CCSC1	REAL250004950440	0	32	0.0	-41.05	282.99	-1.52	-42.57
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950441	0	34	0.0	-60.60	288.66	-0.53	-61.13
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950442	0	28	0.0	-74.67	271.40	-2.53	-77.20
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250004950443	0	31	0.0	-42.23	269.77	-1.30	-43.53
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250004950444	0	31	0.0	-42.90	273.96	-1.50	-44.40
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950445	0	31	0.0	-42.61	276.01	-0.72	-43.33
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C[NH2+]C1	REAL250004950446	0	32	0.0	-60.33	282.63	-1.13	-61.46
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950447	0	37	0.0	-60.77	303.30	-0.11	-60.88
C=CC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]CC1	REAL250004950448	0	38	0.0	-67.42	302.64	0.17	-67.25
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(CCCC2)C[NH2+]1	REAL250004950449	0	38	0.0	-43.67	311.10	0.45	-43.22
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C[NH2+]1	REAL250004950450	0	34	0.0	-47.59	282.66	-0.44	-48.03
O=C([N-]S(=O)(=O)C1=COC=C1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004950451	0	38	0.0	-43.88	309.91	0.51	-43.37
O=C([N-]S(=O)(=O)C1=COC=C1)C1CCC2(CCC2)C[NH2+]1	REAL250004950452	0	38	0.0	-40.21	312.64	0.80	-39.41
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)OC=C1	REAL250004950453	0	28	0.0	-51.34	263.60	-2.86	-54.20
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004950454	0	38	0.0	-63.76	322.63	0.97	-62.79
NC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC2CCC1C2	REAL250004950455	0	37	-1.0	-46.65	305.11	-0.31	-46.96
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC2CCC1C2	REAL250004950455	1	38	0.0	-48.26	306.56	-0.12	-48.38
CC1CCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)[NH2+]C1	REAL250004950456	0	34	0.0	-40.76	289.25	-0.34	-41.10
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950457	0	30	0.0	-52.82	281.10	-2.90	-55.72
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950457	1	29	-1.0	-46.60	277.90	-3.27	-49.87
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950458	0	32	-1.0	-46.93	273.66	-2.20	-49.13
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950458	1	33	0.0	-47.60	274.55	-1.94	-49.54
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(CCC2)C[NH2+]1	REAL250004950459	0	35	0.0	-42.27	296.94	0.04	-42.23
O=C([N-]S(=O)(=O)C1=COC=C1)C1(CF)CC[NH2+]C1	REAL250004950460	0	31	0.0	-57.58	272.75	-1.07	-58.65
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)[NH2+]C1	REAL250004950461	0	34	0.0	-46.53	281.74	-0.52	-47.05
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950462	0	38	0.0	-51.82	304.16	0.41	-51.41
NC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC(C(F)F)C1	REAL250004950463	0	30	-1.0	-44.18	282.62	-1.96	-46.14
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC(C(F)F)C1	REAL250004950463	1	31	0.0	-47.86	282.06	-1.78	-49.64
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950464	0	31	0.0	-67.77	281.62	-3.72	-71.49
O=C([N-]S(=O)(=O)C1=COC=C1)C1[NH2+]CCC12CC2	REAL250004950465	0	32	0.0	-44.66	277.83	-0.28	-44.94
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2=CC[NH2+]CC2)CC1	REAL250004950466	0	36	0.0	-72.39	309.98	0.80	-71.59
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950467	0	37	0.0	-81.49	306.82	-0.70	-82.19
NC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCCCC1	REAL250004950468	0	36	-1.0	-47.44	289.05	-0.47	-47.91
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCCCC1	REAL250004950468	1	37	0.0	-49.24	290.54	-1.19	-50.43
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004950469	0	35	0.0	-47.00	285.09	-0.04	-47.04
NC1=CN(CC(=O)[N-]S(=O)(=O)C2=COC=C2)N=C1	REAL250004950470	0	27	-1.0	-53.51	263.29	-2.96	-56.47
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950471	0	32	0.0	-68.75	285.35	-1.32	-70.07
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950472	0	31	0.0	-66.83	277.30	-1.91	-68.74
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950473	0	34	0.0	-72.84	296.16	-1.14	-73.98
C#CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]CC1	REAL250004950474	0	36	0.0	-57.67	303.35	0.84	-56.83
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950475	0	31	0.0	-69.87	274.01	-1.99	-71.86
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004950476	0	31	0.0	-54.50	269.20	-2.17	-56.67
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950477	0	29	-1.0	-43.85	274.83	-3.27	-47.12
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950478	0	38	0.0	-60.02	317.46	0.88	-59.14
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC12CCC2	REAL250004950479	0	35	0.0	-53.45	305.67	-0.70	-54.15
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)[NH2+]1	REAL250004950480	0	34	0.0	-38.85	288.94	-0.17	-39.02
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950481	0	35	0.0	-41.48	284.42	-0.46	-41.94
O=C([N-]S(=O)(=O)C1=COC=C1)C12CC1CC[NH2+]CC2	REAL250004950482	0	35	0.0	-68.18	291.44	0.17	-68.01
NC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCCCO1	REAL250004950483	0	34	-1.0	-48.80	296.16	-2.94	-51.74
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(C1)CCC[NH2+]2	REAL250004950484	0	35	0.0	-63.69	292.70	-0.24	-63.93
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950485	0	33	0.0	-64.31	284.79	-1.57	-65.88
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950486	0	31	0.0	-64.27	275.27	-1.67	-65.94
NC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC2CC21	REAL250004950487	0	34	-1.0	-51.21	288.97	-1.00	-52.21
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC2CC21	REAL250004950487	1	35	0.0	-49.63	291.56	-0.91	-50.54
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250004950488	0	34	0.0	-77.75	308.26	-0.23	-77.98
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950489	0	34	0.0	-69.06	288.57	-1.47	-70.53
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950490	0	30	-1.0	-47.91	274.22	-4.23	-52.14
CN1C=C(CC(N)C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004950491	0	33	-1.0	-50.46	304.54	-2.72	-53.18
CC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC[NH2+]C1	REAL250004950492	0	34	0.0	-55.96	287.48	-0.64	-56.60
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950493	0	34	0.0	-42.66	290.21	-0.68	-43.34
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950494	0	34	0.0	-41.81	290.35	-0.59	-42.40
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCO1	REAL250004950495	0	32	0.0	-48.39	278.10	-3.34	-51.73
NC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC=CC1	REAL250004950496	0	28	-1.0	-47.27	257.40	-2.38	-49.65
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC=CC1	REAL250004950496	1	29	0.0	-49.66	260.83	-2.11	-51.77
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NOC2=C1C[NH2+]CC2	REAL250004950497	0	31	0.0	-71.36	282.11	-1.37	-72.73
O=C([N-]S(=O)(=O)C1=COC=C1)C1=NOC2=C1CNCC2	REAL250004950497	1	30	-1.0	-54.21	279.00	-2.76	-56.97
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950498	0	27	0.0	-67.25	254.84	-3.07	-70.32
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950499	0	36	0.0	-58.02	297.54	-0.76	-58.78
CC(C)(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCC[NH2+]1	REAL250004950500	0	37	0.0	-58.60	300.34	0.18	-58.42
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(CCC2)CC[NH2+]1	REAL250004950501	0	38	0.0	-42.14	312.98	0.76	-41.38
NC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCCC1	REAL250004950502	0	33	-1.0	-46.47	283.36	-1.44	-47.91
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCCC1	REAL250004950502	1	34	0.0	-49.04	282.57	-0.99	-50.03
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950503	0	36	-1.0	-49.55	310.56	-1.12	-50.67
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950503	1	37	0.0	-47.52	313.05	-0.70	-48.22
NC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC2(CCC2)C1	REAL250004950504	0	37	-1.0	-46.12	319.11	-0.30	-46.42
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC2(CCC2)C1	REAL250004950504	1	38	0.0	-49.42	315.49	0.16	-49.26
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950505	0	38	0.0	-86.15	309.68	-0.52	-86.67
CC(N)(C(=O)[N-]S(=O)(=O)C1=COC=C1)C(F)(F)F	REAL250004950506	0	26	-1.0	-45.70	257.75	-3.25	-48.95
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC2(CCC2)C1	REAL250004950507	0	38	0.0	-53.86	315.36	-0.42	-54.28
O=C([N-]S(=O)(=O)C1=COC=C1)C1(CF)CC[NH2+]CC1	REAL250004950508	0	34	0.0	-49.14	286.45	-0.65	-49.79
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(CC1)CC2	REAL250004950509	0	38	0.0	-82.81	308.53	-0.76	-83.57
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=COC=C2)=N1	REAL250004950510	0	27	-1.0	-57.53	261.34	-3.13	-60.66
O=C([N-]S(=O)(=O)C1=COC=C1)C1[NH2+]CCC12CCC2	REAL250004950511	0	35	0.0	-44.77	288.73	0.24	-44.53
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC[C@@H]([NH3+])C1	REAL250004950512	0	34	0.0	-67.80	288.88	-1.61	-69.41
O=C([N-]S(=O)(=O)C1=COC=C1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004950513	0	36	0.0	-70.39	295.64	0.57	-69.82
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950514	0	36	-1.0	-49.60	317.59	-2.67	-52.27
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950514	1	37	0.0	-48.71	320.68	-2.34	-51.05
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950515	0	33	-1.0	-46.36	299.28	-3.40	-49.76
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950515	1	34	0.0	-48.65	300.41	-3.09	-51.74
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950516	0	34	0.0	-42.67	290.25	-0.66	-43.33
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)CO1	REAL250004950517	0	32	0.0	-67.39	282.16	-3.69	-71.08
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950518	0	31	0.0	-53.58	283.09	-0.62	-54.20
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950519	0	34	0.0	-66.68	285.61	-0.40	-67.08
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950520	0	35	-1.0	-50.38	292.30	-1.42	-51.80
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950520	1	36	0.0	-44.06	294.04	-1.14	-45.20
O=C([N-]S(=O)(=O)C1=COC=C1)C1CNCC(F)(F)C1	REAL250004950521	0	30	-1.0	-46.47	276.88	-2.30	-48.77
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC(F)(F)CC[NH2+]1	REAL250004950522	0	31	0.0	-44.58	279.86	-0.80	-45.38
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC(F)(F)CCN1	REAL250004950522	1	30	-1.0	-46.45	277.26	-2.05	-48.50
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC2CCC1C2	REAL250004950523	0	38	0.0	-53.09	303.02	-0.71	-53.80
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950524	0	34	0.0	-69.12	288.56	-1.47	-70.59
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950525	0	35	0.0	-77.55	299.24	-3.18	-80.73
O=C([N-]S(=O)(=O)C1=COC=C1)C1C[NH2+]CC12CCCC2	REAL250004950526	0	38	0.0	-61.74	306.40	0.12	-61.62
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950527	0	30	-1.0	-46.30	281.35	-3.71	-50.01
O=C([N-]S(=O)(=O)C1=COC=C1)C(F)C1CC[NH2+]CC1	REAL250004950528	0	34	0.0	-68.10	294.68	-0.44	-68.54
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC1	REAL250004950529	0	37	0.0	-77.40	298.31	-1.02	-78.42
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950530	0	33	-1.0	-49.57	291.91	-0.25	-49.82
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004950531	0	30	0.0	-83.69	281.82	-2.73	-86.42
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950532	0	38	0.0	-56.85	294.61	-0.25	-57.10
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NO1	REAL250004950533	0	26	-1.0	-53.01	259.85	-3.90	-56.91
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NO1	REAL250004950533	1	27	0.0	-83.19	263.31	-3.50	-86.69
N[C@]1(C(=O)[N-]S(=O)(=O)C2=COC=C2)C[C@@H]2CC[C@@H](C2)C1	REAL250004950534	0	37	-1.0	-47.28	294.13	0.26	-47.02
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=COC=C2)C[C@@H]2CC[C@@H](C2)C1	REAL250004950534	1	38	0.0	-45.09	298.91	-0.20	-45.29
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950535	0	31	0.0	-62.68	271.11	-2.15	-64.83
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950536	0	37	0.0	-51.71	304.40	-0.56	-52.27
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2CC2)CC[NH2+]C1	REAL250004950537	0	35	0.0	-57.63	290.97	0.24	-57.39
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950538	0	35	0.0	-79.79	300.54	-2.09	-81.88
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950539	0	35	0.0	-45.26	280.48	-0.77	-46.03
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(C1)CC[NH2+]CC2	REAL250004950540	0	38	0.0	-74.82	312.69	0.60	-74.22
O=C([N-]S(=O)(=O)C1=COC=C1)C1[NH2+]CCC1C1CC1	REAL250004950541	0	35	0.0	-43.82	299.33	0.36	-43.46
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950542	0	30	-1.0	-46.35	279.58	-2.13	-48.48
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=COC=C3)C[C@@H]12	REAL250004950543	0	29	0.0	-68.14	265.47	-2.00	-70.14
NC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC2CCC(C2)C1	REAL250004950544	0	37	-1.0	-47.34	294.30	0.25	-47.09
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC2CCC(C2)C1	REAL250004950544	1	38	0.0	-53.50	287.81	-0.70	-54.20
N#CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCNC1	REAL250004950545	0	31	-1.0	-44.18	280.74	-2.51	-46.69
N#CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC[NH2+]C1	REAL250004950545	1	32	0.0	-56.66	283.74	-1.22	-57.88
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004950546	0	34	0.0	-69.78	310.38	-2.11	-71.89
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950547	0	35	0.0	-62.81	300.31	-2.14	-64.95
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CO1	REAL250004950548	0	35	0.0	-72.49	301.35	-2.97	-75.46
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950549	0	36	0.0	-43.45	301.12	-0.97	-44.42
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004950550	0	32	0.0	-48.00	274.30	-1.75	-49.75
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004950550	1	31	-1.0	-46.37	271.22	-3.09	-49.46
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004950551	0	28	0.0	-68.86	267.56	-4.62	-73.48
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NN1	REAL250004950551	1	28	0.0	-85.57	267.47	-4.60	-90.17
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250004950551	1	27	-1.0	-46.84	264.10	-5.02	-51.86
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950552	0	34	0.0	-39.79	285.91	-0.10	-39.89
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004950553	0	35	0.0	-69.08	291.78	-0.26	-69.34
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950554	0	33	0.0	-43.07	279.13	-1.74	-44.81
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950555	0	33	0.0	-43.66	279.13	-1.73	-45.39
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950556	0	34	0.0	-39.31	285.91	-0.10	-39.41
CC12CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(C1)[NH2+]C2	REAL250004950557	0	32	0.0	-46.79	281.32	-0.94	-47.73
NC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=NS1	REAL250004950558	0	26	-1.0	-48.38	266.73	-3.43	-51.81
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950559	0	36	0.0	-45.33	301.00	-1.12	-46.45
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=COC=C1	REAL250004950560	0	34	0.0	-66.85	285.61	-0.39	-67.24
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2CCC2)CC[NH2+]C1	REAL250004950561	0	38	0.0	-55.40	306.61	0.77	-54.63
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=COC=C1)C[NH2+]C2	REAL250004950562	0	32	0.0	-66.22	278.66	-0.59	-66.81
CC(C)(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC[NH2+]C1	REAL250004950563	0	35	0.0	-57.95	298.82	-0.25	-58.20
CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC[NH2+]C1	REAL250004950564	0	37	0.0	-44.99	293.79	0.73	-44.26
O=C([N-]S(=O)(=O)C1=COC=C1)C1(C2CCC[NH2+]2)CC1	REAL250004950565	0	35	0.0	-62.39	296.44	0.76	-61.63
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950566	0	32	0.0	-45.82	268.90	-3.69	-49.51
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950567	0	31	0.0	-55.15	269.37	-2.11	-57.26
CC(C)(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC[NH2+]C1	REAL250004950568	0	37	0.0	-68.62	300.44	-0.35	-68.97
NC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC=CCC1	REAL250004950569	0	34	-1.0	-50.40	291.26	-0.98	-51.38
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC=CCC1	REAL250004950569	1	35	0.0	-48.21	294.77	-0.40	-48.61
NC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCSCC1	REAL250004950570	0	31	-1.0	-44.50	272.15	-0.72	-45.22
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCSCC1	REAL250004950570	1	32	0.0	-46.14	274.99	-0.44	-46.58
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)(C1)OC2	REAL250004950571	0	30	0.0	-75.52	271.72	-4.32	-79.84
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950572	0	30	-1.0	-46.52	287.18	-2.11	-48.63
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1F	REAL250004950573	0	27	-1.0	-57.45	263.76	-0.87	-58.32
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(C1)CC[NH2+]C2	REAL250004950574	0	35	0.0	-69.76	297.15	-0.11	-69.87
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004950575	0	38	0.0	-58.29	304.77	0.73	-57.56
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004950576	0	26	-1.0	-49.99	269.11	-4.11	-54.10
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)S1	REAL250004950576	1	27	0.0	-77.16	272.58	-3.70	-80.86
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950577	0	31	0.0	-69.06	285.36	-2.75	-71.81
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950577	1	30	-1.0	-48.36	281.90	-3.16	-51.52
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950578	0	39	0.0	-51.94	314.42	-0.91	-52.85
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950579	0	30	-1.0	-46.49	278.06	-4.16	-50.65
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950580	0	30	-1.0	-52.38	283.42	-2.92	-55.30
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950580	1	30	-1.0	-49.38	280.63	-3.00	-52.38
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2(C1)CCC[NH2+]C2	REAL250004950581	0	38	0.0	-73.45	312.36	0.62	-72.83
CC1(CC(=O)[N-]S(=O)(=O)C2=COC=C2)CC[NH2+]C1	REAL250004950582	0	34	0.0	-55.98	283.99	-0.75	-56.73
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC1C1CCC[NH2+]C1	REAL250004950583	0	38	0.0	-73.35	319.86	1.01	-72.34
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950584	0	30	0.0	-69.46	270.72	-2.57	-72.03
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=NO1	REAL250004950585	0	30	0.0	-86.54	284.82	-2.73	-89.27
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950586	0	31	0.0	-46.83	270.21	-1.66	-48.49
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=COC=C1)C1=CC=CN=C1	REAL250004950587	0	33	0.0	-44.02	295.55	-1.80	-45.82
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950588	0	32	0.0	-59.29	275.89	-1.78	-61.07
O=C([N-]S(=O)(=O)C1=COC=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004950589	0	32	0.0	-71.85	275.02	-0.75	-72.60
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CO1	REAL250004950590	0	32	0.0	-67.77	281.14	-3.76	-71.53
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC([NH3+])CCO1	REAL250004950591	0	35	0.0	-61.10	294.07	-3.10	-64.20
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=COC=C3)C[C@H]12	REAL250004950592	0	35	0.0	-61.50	289.63	-0.82	-62.32
O=C([N-]S(=O)(=O)C1=COC=C1)C1=CC[NH2+]CCC1	REAL250004950593	0	32	0.0	-69.74	274.09	-0.43	-70.17
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC[NH2+]C12CCC2	REAL250004950594	0	35	0.0	-57.17	291.43	-0.20	-57.37
CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC([NH3+])C1	REAL250004950595	0	31	0.0	-66.73	272.43	-2.17	-68.90
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950596	0	32	0.0	-69.76	282.22	-1.25	-71.01
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004950597	0	33	0.0	-50.70	277.31	-2.69	-53.39
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)O1	REAL250004950598	0	35	0.0	-63.53	295.03	-1.00	-64.53
O=C([N-]S(=O)(=O)C1=COC=C1)C1=COC2=C1CNC2	REAL250004950599	0	28	-1.0	-53.69	268.34	-3.03	-56.72
O=C([N-]S(=O)(=O)C1=COC=C1)C1=COC2=C1C[NH2+]C2	REAL250004950599	1	29	0.0	-70.59	271.85	-1.52	-72.11
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=COC=C3)C21	REAL250004950600	0	35	0.0	-42.19	277.70	-0.15	-42.34
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950601	0	34	0.0	-55.45	285.20	-0.79	-56.24
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C[NH2+]1	REAL250004950602	0	35	0.0	-58.75	296.46	-1.09	-59.84
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=COC=C2)CN1	REAL250004950602	1	34	-1.0	-51.25	293.77	-2.30	-53.55
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250004950603	0	34	0.0	-64.59	293.00	-1.53	-66.12
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC=CC1	REAL250004950604	0	32	0.0	-51.56	275.14	-0.75	-52.31
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC2CC1C[NH2+]C2	REAL250004950605	0	35	0.0	-71.01	284.71	-0.02	-71.03
O=C([N-]S(=O)(=O)C1=COC=C1)C1CC[NH2+]C12CC2	REAL250004950606	0	32	0.0	-56.74	279.81	-0.71	-57.45
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950607	0	37	0.0	-59.24	306.37	-0.21	-59.45
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950608	0	31	0.0	-77.66	278.69	-1.95	-79.61
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950609	0	31	0.0	-69.64	279.69	-1.90	-71.54
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=COC=C3)C[C@H]12	REAL250004950610	0	29	0.0	-76.03	264.23	-1.97	-78.00
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950611	0	31	0.0	-39.69	282.87	-0.67	-40.36
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=COC=C1)C2	REAL250004950612	0	35	0.0	-53.59	290.01	-1.02	-54.61
NC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCCOC1	REAL250004950613	0	34	-1.0	-51.06	289.16	-3.32	-54.38
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CCCOC1	REAL250004950613	1	35	0.0	-47.67	293.91	-2.72	-50.39
O=C([N-]S(=O)(=O)C1=COC=C1)C1C=CC[NH2+]C1	REAL250004950614	0	29	0.0	-59.34	259.47	-1.27	-60.61
NC1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC(F)(F)C1	REAL250004950615	0	27	-1.0	-42.52	261.30	-2.63	-45.15
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950616	0	31	-1.0	-46.38	273.20	-3.60	-49.98
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250004950616	1	32	0.0	-40.70	276.39	-2.29	-42.99
O=C([N-]S(=O)(=O)C1=COC=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004950617	0	32	0.0	-42.08	271.66	-0.62	-42.70
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950618	0	35	0.0	-45.33	293.60	-2.11	-47.44
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250004950619	0	35	0.0	-42.87	305.03	-1.78	-44.65
NC(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC2CC2C1	REAL250004950620	0	34	-1.0	-49.28	295.91	-0.73	-50.01
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC2CC2C1	REAL250004950620	1	35	0.0	-49.92	292.61	-0.26	-50.18
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250004950621	0	31	0.0	-81.71	290.43	-2.94	-84.65
CC1CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)C[NH2+]1	REAL250004950622	0	31	0.0	-57.55	270.41	-1.21	-58.76
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950623	0	34	-1.0	-50.03	298.25	-1.53	-51.56
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950623	1	35	0.0	-49.62	299.33	-1.25	-50.87
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950624	0	34	-1.0	-53.32	296.23	-1.58	-54.90
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950624	1	35	0.0	-50.56	298.37	-0.99	-51.55
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950625	0	35	0.0	-46.64	299.77	-0.90	-47.54
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950626	0	33	0.0	-45.05	285.30	-0.32	-45.37
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950627	0	35	0.0	-47.65	299.77	-0.90	-48.55
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)CC3=NOC=C3)CC12	REAL250004950628	0	37	0.0	-83.05	309.59	-0.42	-83.47
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950629	0	36	0.0	-43.67	301.69	0.48	-43.19
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)[C@H]2C[C@H]21	REAL250004950630	0	34	0.0	-76.29	296.09	-0.80	-77.09
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCC1	REAL250004950631	0	36	0.0	-52.93	298.68	0.33	-52.60
O=C([N-]S(=O)(=O)CC1=NOC=C1)C12CCC1CC[NH2+]2	REAL250004950632	0	34	0.0	-53.63	289.63	-0.02	-53.65
CN1C=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C(N)=N1	REAL250004950633	0	29	-1.0	-57.24	277.22	-1.53	-58.77
O=C([N-]S(=O)(=O)CC1=NOC=C1)C12CC(C1)C[NH2+]2	REAL250004950634	0	31	0.0	-54.10	275.34	-0.80	-54.90
O=C([N-]S(=O)(=O)CC1=NOC=C1)C12CCC(C[NH2+]1)C2	REAL250004950635	0	34	0.0	-52.54	290.32	-0.21	-52.75
O=C([N-]S(=O)(=O)CC1=NOC=C1)C12CC1C[NH2+]CCC2	REAL250004950636	0	37	0.0	-71.64	307.11	0.72	-70.92
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950637	0	32	-1.0	-49.79	293.85	-1.47	-51.26
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950637	1	33	0.0	-51.11	294.99	-1.18	-52.29
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950638	0	38	0.0	-46.67	321.26	-0.12	-46.79
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950639	0	38	0.0	-47.72	321.26	-0.12	-47.84
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950640	0	36	0.0	-65.07	308.09	0.48	-64.59
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950641	0	33	0.0	-62.62	286.57	-0.64	-63.26
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1=CCC[NH2+]CC1	REAL250004950642	0	34	0.0	-77.98	289.97	0.34	-77.64
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950643	0	32	0.0	-72.79	277.84	-1.88	-74.67
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950644	0	38	0.0	-71.60	308.22	-1.05	-72.65
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950645	0	36	0.0	-63.25	300.90	-0.37	-63.62
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004950646	0	30	0.0	-53.05	272.29	-2.01	-55.06
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950647	0	32	0.0	-47.22	276.22	-1.94	-49.16
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950648	0	31	0.0	-83.86	279.97	-1.45	-85.31
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950649	0	33	0.0	-50.48	286.81	-1.01	-51.49
CC(C)C(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C(C)[NH3+]	REAL250004950650	0	38	0.0	-48.69	307.63	-0.37	-49.06
N#CCCCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950651	0	32	-1.0	-51.34	301.90	-1.53	-52.87
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950651	1	33	0.0	-56.48	303.03	-1.22	-57.70
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950652	0	36	0.0	-77.85	299.17	-0.86	-78.71
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC12CCC[NH2+]C2	REAL250004950653	0	37	0.0	-51.72	313.37	0.82	-50.90
CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC[NH2+]1	REAL250004950654	0	36	0.0	-51.52	299.82	0.81	-50.71
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950655	0	33	0.0	-65.29	290.04	-0.31	-65.60
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CO1	REAL250004950656	0	30	0.0	-82.37	284.92	-2.11	-84.48
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CO1	REAL250004950656	1	29	-1.0	-57.02	281.45	-2.51	-59.53
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950657	0	29	-1.0	-53.06	272.08	-2.03	-55.09
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950658	0	33	0.0	-74.30	290.38	-2.53	-76.83
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004950659	0	33	0.0	-64.76	290.79	-1.23	-65.99
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3=NOC=C3)(C1)C2	REAL250004950660	0	34	0.0	-88.02	301.08	-0.73	-88.75
NC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC2(CCC2)C1	REAL250004950661	0	36	-1.0	-54.97	309.39	-0.33	-55.30
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC2(CCC2)C1	REAL250004950661	1	37	0.0	-56.82	310.26	-0.20	-57.02
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950662	0	35	0.0	-85.88	312.53	0.92	-84.96
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950663	0	36	0.0	-62.17	301.62	0.14	-62.03
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950664	0	33	0.0	-75.34	290.20	-1.30	-76.64
O=C([N-]S(=O)(=O)CC1=NOC=C1)C(F)C1CC[NH2+]C1	REAL250004950665	0	33	0.0	-67.48	288.88	-0.49	-67.97
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950666	0	34	0.0	-64.13	296.58	-3.12	-67.25
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950667	0	35	-1.0	-51.54	314.13	-2.80	-54.34
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950668	0	33	0.0	-46.28	280.82	-1.28	-47.56
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950669	0	36	0.0	-72.69	304.37	-0.85	-73.54
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950670	0	36	0.0	-52.47	293.48	-0.87	-53.34
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950671	0	36	0.0	-62.65	297.83	-1.07	-63.72
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950672	0	36	0.0	-74.61	305.22	-0.79	-75.40
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC[NH2+]1	REAL250004950673	0	36	0.0	-67.91	304.76	0.20	-67.71
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950674	0	30	0.0	-62.12	269.07	-1.91	-64.03
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC2C=CC1[NH2+]C2	REAL250004950675	0	35	0.0	-42.08	292.93	0.56	-41.52
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CCC(C2CC2)[NH2+]1	REAL250004950676	0	37	0.0	-44.54	317.22	1.09	-43.45
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1[NH2+]CC12CCCC2	REAL250004950677	0	37	0.0	-47.49	308.24	0.33	-47.16
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950678	0	34	0.0	-70.59	291.52	-1.91	-72.50
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004950679	0	31	0.0	-49.86	271.02	-0.68	-50.54
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950680	0	37	0.0	-76.28	318.58	0.86	-75.42
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950681	0	31	0.0	-49.95	271.93	-2.15	-52.10
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950682	0	29	-1.0	-48.71	289.01	-1.71	-50.42
CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)OC(C[NH3+])=C1	REAL250004950683	0	33	0.0	-85.17	302.49	-1.46	-86.63
CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)OC(CN)=C1	REAL250004950683	1	32	-1.0	-58.80	299.03	-1.86	-60.66
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950684	0	33	0.0	-51.72	296.73	-2.03	-53.75
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950685	0	36	0.0	-58.19	317.77	0.99	-57.20
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950686	0	37	0.0	-64.09	315.20	0.81	-63.28
NCC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)N=CO1	REAL250004950687	0	28	-1.0	-55.86	272.05	-6.06	-61.92
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)N=CO1	REAL250004950687	1	29	0.0	-61.87	275.52	-5.67	-67.54
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1(F)F	REAL250004950688	0	30	0.0	-63.31	280.51	-1.79	-65.10
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004950689	0	37	0.0	-61.99	305.51	0.42	-61.57
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950690	0	37	0.0	-66.87	321.27	0.76	-66.11
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004950691	0	31	0.0	-50.75	269.43	-0.71	-51.46
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950692	0	36	0.0	-59.16	305.24	0.05	-59.11
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004950693	0	34	0.0	-42.40	280.85	0.74	-41.66
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004950694	0	34	0.0	-64.01	284.22	-0.41	-64.42
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004950695	0	34	0.0	-52.36	290.63	0.30	-52.06
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CCC[NH2+]1	REAL250004950696	0	30	0.0	-46.91	264.83	-1.08	-47.99
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC[NH2+]CC1	REAL250004950697	0	33	0.0	-70.19	283.76	-0.49	-70.68
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004950698	0	29	-1.0	-58.84	275.95	-0.37	-59.21
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=C1	REAL250004950699	0	29	-1.0	-59.50	275.83	-0.35	-59.85
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=C1	REAL250004950700	0	33	0.0	-91.38	301.67	-0.19	-91.57
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CCC[NH2+]C1	REAL250004950701	0	33	0.0	-66.29	283.63	-0.51	-66.80
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950702	0	31	-1.0	-50.33	274.79	-2.19	-52.52
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950702	1	32	0.0	-49.39	276.79	-1.57	-50.96
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950703	0	34	-1.0	-50.05	298.27	-1.51	-51.56
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950703	1	35	0.0	-49.65	299.33	-1.25	-50.90
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950704	0	32	0.0	-76.19	285.66	-1.71	-77.90
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950705	0	29	-1.0	-53.95	272.84	-6.68	-60.63
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950706	0	29	-1.0	-55.13	271.23	-0.07	-55.20
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950707	0	38	0.0	-46.87	315.95	0.80	-46.07
N[C@H](C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1=CC=CC=C1	REAL250004950708	0	32	-1.0	-54.90	295.56	-0.59	-55.49
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950709	0	38	0.0	-80.42	328.66	-0.14	-80.56
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950710	0	34	-1.0	-53.58	288.21	-1.40	-54.98
NC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCC1	REAL250004950711	0	32	-1.0	-55.64	280.59	-1.62	-57.26
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCC1	REAL250004950711	1	33	0.0	-57.40	284.56	-1.43	-58.83
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004950712	0	33	0.0	-81.74	301.68	-0.21	-81.95
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950713	0	35	0.0	-78.02	307.16	-0.92	-78.94
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=C1N	REAL250004950714	0	32	-1.0	-59.50	293.71	0.40	-59.10
CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CC=C1N	REAL250004950715	0	32	-1.0	-60.57	293.61	0.42	-60.15
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=C1	REAL250004950716	0	32	-1.0	-55.14	298.33	0.23	-54.91
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004950717	0	32	-1.0	-55.19	298.33	0.22	-54.97
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950718	0	36	0.0	-68.19	301.41	0.20	-67.99
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004950719	0	31	0.0	-44.10	274.27	-0.34	-44.44
CC(N)(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250004950720	0	32	-1.0	-51.83	284.34	-1.23	-53.06
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250004950720	1	33	0.0	-53.93	286.66	-0.95	-54.88
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950721	0	34	-1.0	-51.42	296.43	-1.43	-52.85
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950721	1	35	0.0	-53.50	297.35	-1.18	-54.68
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC[NH2+]C1	REAL250004950722	0	30	0.0	-62.77	265.86	-1.30	-64.07
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC12CC[NH2+]CC2	REAL250004950723	0	37	0.0	-67.23	311.94	0.77	-66.46
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950724	0	30	0.0	-70.66	280.08	-5.43	-76.09
NCC(=O)NCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950724	1	29	-1.0	-50.44	276.78	-5.83	-56.27
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950725	0	35	0.0	-67.80	297.16	-2.64	-70.44
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950726	0	33	0.0	-46.79	296.21	0.44	-46.35
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004950727	0	36	0.0	-65.86	297.84	-1.04	-66.90
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950728	0	33	0.0	-57.19	296.08	0.15	-57.04
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950729	0	32	-1.0	-50.51	296.13	0.65	-49.86
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950730	0	32	0.0	-44.85	281.70	-0.61	-45.46
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950731	0	35	0.0	-57.24	303.26	-0.03	-57.27
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950732	0	30	0.0	-44.70	274.52	-0.41	-45.11
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@H]1CCCC[NH2+]1	REAL250004950733	0	33	0.0	-45.05	283.72	-0.23	-45.28
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950734	0	32	-1.0	-50.78	304.28	-1.58	-52.36
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950734	1	33	0.0	-53.61	305.41	-1.28	-54.89
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950735	0	31	-1.0	-53.71	272.84	-2.21	-55.92
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950735	1	32	0.0	-50.68	275.89	-1.89	-52.57
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1CCC[NH2+]1	REAL250004950736	0	30	0.0	-46.68	264.84	-1.07	-47.75
N[C@@H](C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1=CC=CC=C1	REAL250004950737	0	32	-1.0	-54.60	295.59	-0.59	-55.19
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1CCCC[NH2+]1	REAL250004950738	0	33	0.0	-45.03	283.75	-0.22	-45.25
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950739	0	32	-1.0	-50.37	304.28	-1.58	-51.95
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950739	1	33	0.0	-52.61	305.41	-1.28	-53.89
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950740	0	31	-1.0	-53.83	272.44	-2.22	-56.05
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950740	1	32	0.0	-49.81	275.49	-1.90	-51.71
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950741	0	34	-1.0	-53.18	291.70	-1.24	-54.42
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950741	1	35	0.0	-49.48	294.80	-0.94	-50.42
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004950742	0	31	0.0	-75.43	277.65	-0.46	-75.89
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950743	0	33	0.0	-44.60	285.05	-0.26	-44.86
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1C[NH2+]CCO1	REAL250004950744	0	31	0.0	-68.22	275.82	-1.80	-70.02
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CNCCO1	REAL250004950744	1	30	-1.0	-55.66	272.64	-3.16	-58.82
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950745	0	30	0.0	-71.34	269.00	-2.08	-73.42
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950746	0	31	-1.0	-49.83	281.04	-2.04	-51.87
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950746	1	32	0.0	-50.32	282.18	-1.74	-52.06
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CSCN1	REAL250004950747	0	27	-1.0	-48.17	263.33	-2.66	-50.83
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CSC[NH2+]1	REAL250004950747	1	28	0.0	-47.54	265.36	-1.25	-48.79
COCCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950748	0	32	-1.0	-54.23	291.26	-3.77	-58.00
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950748	1	33	0.0	-52.72	294.35	-3.44	-56.16
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950749	0	34	-1.0	-49.89	302.54	-1.26	-51.15
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950749	1	35	0.0	-50.38	303.68	-0.96	-51.34
NC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1=CC=CC=C1	REAL250004950750	0	32	-1.0	-52.36	295.57	-0.60	-52.96
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950751	0	36	0.0	-71.15	301.41	0.19	-70.96
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC[NH2+]CC1	REAL250004950752	0	36	0.0	-60.09	297.48	-0.12	-60.21
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC[NH2+]C1	REAL250004950753	0	36	0.0	-49.47	297.45	0.11	-49.36
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC[NH2+]C1	REAL250004950754	0	33	0.0	-57.74	283.92	-0.76	-58.50
CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC[NH2+]C1	REAL250004950755	0	36	0.0	-54.15	298.88	0.50	-53.65
NC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CC=C1F	REAL250004950756	0	29	-1.0	-53.20	281.38	-0.25	-53.45
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004950757	0	36	0.0	-81.67	304.35	-0.84	-82.51
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004950758	0	36	0.0	-63.38	297.83	-1.04	-64.42
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950759	0	35	0.0	-46.27	294.92	-1.15	-47.42
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=N1	REAL250004950760	0	28	-1.0	-56.30	270.81	-1.27	-57.57
NC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004950761	0	29	-1.0	-52.04	264.45	-2.24	-54.28
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004950761	1	30	0.0	-57.12	265.89	-1.98	-59.10
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1COCCN1	REAL250004950762	0	30	-1.0	-51.48	271.91	-4.01	-55.49
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC[NH2+]1	REAL250004950763	0	33	0.0	-51.55	284.18	-0.51	-52.06
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950764	0	34	0.0	-44.81	292.78	-1.92	-46.73
O=C(CC1COCCN1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950764	1	33	-1.0	-55.06	292.23	-3.03	-58.09
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1COCCN1	REAL250004950765	0	30	-1.0	-51.24	271.91	-4.01	-55.25
NC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)S1	REAL250004950766	0	25	-1.0	-56.55	262.25	-2.21	-58.76
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950767	0	30	0.0	-67.35	276.47	-2.94	-70.29
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950768	0	35	0.0	-68.21	298.62	-1.29	-69.50
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950769	0	32	0.0	-69.38	282.13	-1.76	-71.14
C=CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC[NH2+]1	REAL250004950770	0	37	0.0	-49.01	313.59	1.28	-47.73
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CCCCC[NH2+]1	REAL250004950771	0	36	0.0	-43.53	295.66	0.18	-43.35
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950772	0	32	0.0	-46.11	275.09	-1.89	-48.00
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C(O)=C1	REAL250004950773	0	30	-1.0	-61.28	284.59	-1.97	-63.25
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)O1	REAL250004950774	0	30	0.0	-84.86	284.60	-2.10	-86.96
NCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)O1	REAL250004950774	1	29	-1.0	-56.32	281.14	-2.50	-58.82
O=C([N-]S(=O)(=O)CC1=NOC=C1)C12CCC(CC1)[NH2+]2	REAL250004950775	0	34	0.0	-50.80	290.27	-0.34	-51.14
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1(F)CC[NH2+]C1	REAL250004950776	0	30	0.0	-61.28	271.69	-1.24	-62.52
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950777	0	35	0.0	-66.55	296.72	-2.95	-69.50
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250004950778	0	33	0.0	-46.44	285.57	-0.72	-47.16
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950779	0	29	-1.0	-49.74	277.55	0.02	-49.72
COCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950780	0	29	-1.0	-50.88	272.00	-4.51	-55.39
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1C[NH2+]CC12CC2	REAL250004950781	0	34	0.0	-63.88	295.27	-0.08	-63.96
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950782	0	28	-1.0	-49.33	270.99	-2.38	-51.71
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950783	0	35	0.0	-73.64	289.11	-1.36	-75.00
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC12CC[NH2+]C2	REAL250004950784	0	34	0.0	-70.03	294.82	0.11	-69.92
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C[NH2+]C1	REAL250004950785	0	30	0.0	-54.91	268.00	-1.58	-56.49
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950786	0	30	0.0	-68.43	275.05	-3.20	-71.63
C#CCNCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950787	0	27	-1.0	-53.19	267.30	-1.99	-55.18
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950787	1	28	0.0	-48.57	270.28	-0.62	-49.19
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1([NH2+]C2CC2)CCC1	REAL250004950788	0	37	0.0	-51.87	316.85	1.21	-50.66
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=N1	REAL250004950789	0	31	0.0	-74.15	292.01	-2.99	-77.14
NCC1=NC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=N1	REAL250004950789	1	30	-1.0	-50.65	288.55	-3.39	-54.04
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950790	0	29	-1.0	-52.69	276.13	-1.40	-54.09
CN1N=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=C1N	REAL250004950791	0	29	-1.0	-62.83	279.32	-1.92	-64.75
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950792	0	32	-1.0	-57.66	291.97	0.26	-57.40
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950793	0	37	0.0	-59.23	317.50	-1.51	-60.74
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950794	0	37	-1.0	-50.19	316.59	-0.88	-51.07
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950794	1	38	0.0	-51.92	316.65	-0.36	-52.28
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950795	0	35	0.0	-46.15	303.82	0.32	-45.83
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004950796	0	33	0.0	-54.38	283.91	-0.26	-54.64
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950797	0	32	0.0	-45.27	281.42	-0.60	-45.87
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950798	0	35	0.0	-45.01	302.92	0.16	-44.85
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950799	0	33	0.0	-43.33	291.40	0.12	-43.21
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950800	0	34	0.0	-74.02	295.70	-1.23	-75.25
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950801	0	36	0.0	-62.08	300.11	0.07	-62.01
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950802	0	33	0.0	-69.39	285.16	-0.49	-69.88
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1C[NH2+]CCO1	REAL250004950803	0	31	0.0	-68.21	275.81	-1.80	-70.01
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1CNCCO1	REAL250004950803	1	30	-1.0	-55.96	272.64	-3.16	-59.12
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=N1	REAL250004950804	0	28	-1.0	-60.78	271.86	-1.38	-62.16
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004950805	0	33	0.0	-48.74	284.63	-1.36	-50.10
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C[NH2+]CCO1	REAL250004950806	0	34	0.0	-49.59	289.82	-2.04	-51.63
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CNCCO1	REAL250004950806	1	33	-1.0	-50.98	286.73	-3.40	-54.38
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950807	0	32	-1.0	-53.15	288.97	-1.27	-54.42
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950807	1	33	0.0	-49.35	292.12	-0.95	-50.30
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950808	0	36	0.0	-70.64	307.60	0.28	-70.36
NC1=CN=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=N1	REAL250004950809	0	27	-1.0	-58.97	266.57	-3.25	-62.22
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950810	0	35	-1.0	-52.82	313.40	-0.73	-53.55
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950810	1	36	0.0	-50.87	316.49	-0.40	-51.27
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@H]1C[NH2+]CCO1	REAL250004950811	0	31	0.0	-68.34	275.81	-1.80	-70.14
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@H]1CNCCO1	REAL250004950811	1	30	-1.0	-56.03	272.63	-3.16	-59.19
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950812	0	38	0.0	-46.02	308.33	-0.66	-46.68
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCC1	REAL250004950813	0	36	0.0	-57.98	297.42	-0.03	-58.01
NC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CCC1	REAL250004950814	0	32	-1.0	-50.48	286.90	-1.57	-52.05
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CCC1	REAL250004950814	1	33	0.0	-50.17	288.56	-1.17	-51.34
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950815	0	32	0.0	-61.20	281.80	-0.73	-61.93
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950816	0	32	-1.0	-53.56	294.95	0.32	-53.24
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950817	0	32	0.0	-48.25	275.99	-0.75	-49.00
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950818	0	30	0.0	-70.07	268.46	-2.11	-72.18
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCC[NH2+]1	REAL250004950819	0	36	0.0	-53.78	296.50	0.27	-53.51
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950820	0	32	0.0	-67.28	276.35	-1.97	-69.25
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)N=C1	REAL250004950821	0	28	-1.0	-62.23	271.72	-2.24	-64.47
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950822	0	33	0.0	-48.91	293.12	-0.16	-49.07
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CCC[NH2+]CC1	REAL250004950823	0	36	0.0	-74.84	295.08	-0.04	-74.88
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950824	0	36	0.0	-46.32	305.06	0.30	-46.02
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CCCC[NH2+]C1	REAL250004950825	0	36	0.0	-61.61	294.33	0.21	-61.40
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CC=N1	REAL250004950826	0	32	0.0	-73.46	297.01	-2.04	-75.50
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CC=N1	REAL250004950826	1	31	-1.0	-53.70	293.55	-2.44	-56.14
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950827	0	35	0.0	-71.07	307.40	0.17	-70.90
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)N=C1	REAL250004950828	0	31	-1.0	-61.30	291.82	-1.40	-62.70
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004950829	0	32	-1.0	-59.07	295.85	0.55	-58.52
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950830	0	37	-1.0	-53.20	318.16	-0.77	-53.97
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950830	1	38	0.0	-50.64	321.24	-0.44	-51.08
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950831	0	36	0.0	-65.36	306.04	-0.82	-66.18
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC2CCC1[NH2+]C2	REAL250004950832	0	37	0.0	-65.74	300.21	0.34	-65.40
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950833	0	38	0.0	-46.00	308.32	-0.67	-46.67
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1CSCN1	REAL250004950834	0	27	-1.0	-50.59	264.40	-2.48	-53.07
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1CSC[NH2+]1	REAL250004950834	1	28	0.0	-44.32	265.80	-1.24	-45.56
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950835	0	33	0.0	-49.25	280.66	-0.43	-49.68
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950836	0	29	-1.0	-54.94	272.84	-6.68	-61.62
CC1CCC(N)(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950837	0	35	-1.0	-52.91	301.27	-1.00	-53.91
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950837	1	36	0.0	-56.07	303.01	-0.81	-56.88
NC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CCOC1	REAL250004950838	0	33	-1.0	-51.96	292.68	-3.41	-55.37
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CCOC1	REAL250004950838	1	34	0.0	-50.30	295.40	-3.10	-53.40
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950839	0	38	0.0	-47.37	312.93	-0.52	-47.89
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950840	0	31	-1.0	-51.20	290.63	-2.79	-53.99
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950841	0	31	0.0	-43.18	271.89	-3.90	-47.08
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1C2NCCOC21	REAL250004950842	0	31	-1.0	-53.14	271.92	-3.31	-56.45
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1C2[NH2+]CCOC21	REAL250004950842	1	32	0.0	-52.88	272.80	-1.56	-54.44
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950843	0	33	0.0	-46.40	292.72	-3.34	-49.74
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1C2CCC[NH2+]C21	REAL250004950844	0	34	0.0	-64.34	292.50	0.25	-64.09
NC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250004950845	0	29	-1.0	-50.91	270.43	-2.10	-53.01
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250004950845	1	30	0.0	-49.51	271.37	-1.61	-51.12
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950846	0	35	-1.0	-55.09	296.65	-1.15	-56.24
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950846	1	36	0.0	-57.08	298.72	-0.84	-57.92
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950847	0	36	0.0	-60.49	298.48	-0.36	-60.85
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004950848	0	32	0.0	-81.00	296.70	-2.00	-83.00
COC1CC(N)(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950849	0	33	-1.0	-49.77	296.41	-3.29	-53.06
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950849	1	34	0.0	-54.08	299.31	-3.03	-57.11
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950850	0	34	0.0	-65.77	289.17	-2.44	-68.21
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950851	0	32	0.0	-72.50	281.34	-1.98	-74.48
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1C[NH2+]CC12CCC2	REAL250004950852	0	37	0.0	-65.14	309.47	0.29	-64.85
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950853	0	36	0.0	-64.44	308.09	0.49	-63.95
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004950854	0	30	0.0	-53.69	272.65	-0.96	-54.65
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950855	0	34	-1.0	-53.01	300.59	-1.29	-54.30
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950855	1	35	0.0	-50.39	303.68	-0.96	-51.35
NC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=CC=N1	REAL250004950856	0	28	-1.0	-54.85	271.19	-1.26	-56.11
N[C@]1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC[C@H](O)C1	REAL250004950857	0	33	-1.0	-56.26	291.10	-4.98	-61.24
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC[C@H](O)C1	REAL250004950857	1	34	0.0	-56.12	293.69	-4.80	-60.92
CC1(C(N)C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004950858	0	32	-1.0	-49.88	282.43	-1.16	-51.04
O=C([N-]S(=O)(=O)CC1=NOC=C1)C12COC(C[NH2+]1)C2	REAL250004950859	0	32	0.0	-51.60	282.16	-2.66	-54.26
O=C([N-]S(=O)(=O)CC1=NOC=C1)C12COC(CN1)C2	REAL250004950859	1	31	-1.0	-52.62	278.80	-3.88	-56.50
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950860	0	33	0.0	-72.03	285.33	-1.49	-73.52
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1=CC[NH2+]C1	REAL250004950861	0	28	0.0	-70.91	259.87	-1.35	-72.26
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1=CCC[NH2+]C1	REAL250004950862	0	31	0.0	-70.02	275.07	-0.46	-70.48
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950863	0	29	-1.0	-49.56	272.82	-2.29	-51.85
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950863	1	30	0.0	-49.84	273.92	-1.97	-51.81
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950864	0	29	-1.0	-55.82	264.84	-5.82	-61.64
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950865	0	37	0.0	-85.95	306.20	-0.52	-86.47
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950866	0	29	-1.0	-55.82	264.84	-5.82	-61.64
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@H]1CCC[NH2+]C1	REAL250004950867	0	33	0.0	-66.32	283.62	-0.52	-66.84
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950868	0	34	0.0	-73.69	301.22	-0.87	-74.56
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004950869	0	37	0.0	-64.50	314.07	0.73	-63.77
O=C([N-]S(=O)(=O)CC1=NOC=C1)C12CC(C[NH2+]1)CCC2	REAL250004950870	0	37	0.0	-50.20	300.06	0.59	-49.61
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=CO1	REAL250004950871	0	30	0.0	-57.68	281.00	-2.21	-59.89
NCC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=CO1	REAL250004950871	1	29	-1.0	-58.26	277.53	-2.62	-60.88
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004950872	0	37	0.0	-45.12	307.83	0.71	-44.41
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950873	0	36	0.0	-54.47	298.30	0.02	-54.45
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950874	0	37	0.0	-43.69	317.24	1.01	-42.68
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950875	0	30	-1.0	-51.05	282.44	-0.27	-51.32
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950876	0	33	-1.0	-51.84	296.21	-3.30	-55.14
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950876	1	34	0.0	-54.12	299.47	-3.05	-57.17
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950877	0	36	0.0	-48.28	293.90	0.24	-48.04
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950878	0	36	0.0	-66.69	304.47	0.08	-66.61
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950879	0	30	0.0	-79.16	287.19	-1.92	-81.08
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250004950880	0	33	0.0	-46.40	285.57	-0.72	-47.12
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250004950881	0	33	0.0	-45.65	289.74	-0.93	-46.58
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950882	0	33	0.0	-46.09	291.59	-0.25	-46.34
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C[NH2+]1	REAL250004950883	0	36	0.0	-47.90	298.55	0.30	-47.60
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)OC=C1	REAL250004950884	0	30	0.0	-55.06	279.38	-2.27	-57.33
CC1CCC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)[NH2+]C1	REAL250004950885	0	36	0.0	-44.53	305.04	0.27	-44.26
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950886	0	34	-1.0	-51.76	289.45	-1.59	-53.35
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950886	1	35	0.0	-53.75	290.38	-1.33	-55.08
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC2(CCC2)C[NH2+]1	REAL250004950887	0	37	0.0	-47.20	312.38	0.61	-46.59
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1(CF)CC[NH2+]C1	REAL250004950888	0	33	0.0	-48.86	289.22	-0.68	-49.54
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)[NH2+]C1	REAL250004950889	0	36	0.0	-50.71	297.53	0.05	-50.66
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950890	0	33	0.0	-71.74	297.42	-3.10	-74.84
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1[NH2+]CCC12CC2	REAL250004950891	0	34	0.0	-47.96	293.63	0.34	-47.62
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004950892	0	37	0.0	-50.13	300.65	0.59	-49.54
NC1=CN(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)N=C1	REAL250004950893	0	29	-1.0	-58.76	279.09	-2.35	-61.11
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950894	0	34	0.0	-73.24	301.04	-0.90	-74.14
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950895	0	33	0.0	-71.71	293.10	-1.29	-73.00
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950896	0	36	0.0	-76.90	312.03	-0.52	-77.42
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950897	0	33	0.0	-75.28	289.80	-1.37	-76.65
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004950898	0	33	0.0	-61.61	286.84	-1.50	-63.11
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950899	0	31	-1.0	-51.70	293.10	-2.70	-54.40
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950899	1	32	0.0	-44.48	293.82	-2.36	-46.84
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC12CCC2	REAL250004950900	0	37	0.0	-65.31	317.86	0.14	-65.17
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)[NH2+]1	REAL250004950901	0	36	0.0	-42.94	304.74	0.47	-42.47
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950902	0	37	0.0	-49.87	300.80	0.24	-49.63
O=C([N-]S(=O)(=O)CC1=NOC=C1)C12CC1CC[NH2+]CC2	REAL250004950903	0	37	0.0	-71.30	307.23	0.78	-70.52
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC2(C1)CCC[NH2+]2	REAL250004950904	0	37	0.0	-61.36	314.15	0.56	-60.80
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950905	0	35	0.0	-68.99	300.58	-0.95	-69.94
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC1	REAL250004950906	0	33	0.0	-68.59	291.07	-1.05	-69.64
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950907	0	32	0.0	-58.27	286.09	-0.56	-58.83
NC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCC2CC21	REAL250004950908	0	36	-1.0	-55.72	304.72	-0.37	-56.09
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCC2CC21	REAL250004950908	1	37	0.0	-55.79	307.23	-0.29	-56.08
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950909	0	36	0.0	-72.69	304.37	-0.85	-73.54
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950910	0	32	-1.0	-52.30	290.01	-3.62	-55.92
CC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC[NH2+]C1	REAL250004950911	0	36	0.0	-70.25	304.20	-0.04	-70.29
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950912	0	36	0.0	-46.57	305.99	-0.05	-46.62
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950913	0	36	0.0	-45.63	306.15	0.02	-45.61
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCO1	REAL250004950914	0	34	0.0	-55.89	293.87	-2.72	-58.61
NC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC=CC1	REAL250004950915	0	30	-1.0	-52.10	273.19	-1.75	-53.85
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC=CC1	REAL250004950915	1	31	0.0	-54.71	276.53	-1.48	-56.19
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950916	0	29	0.0	-71.94	270.63	-2.45	-74.39
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950917	0	38	0.0	-73.59	312.87	-0.37	-73.96
NC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CCCC1	REAL250004950918	0	35	-1.0	-53.81	301.24	-0.86	-54.67
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CCCC1	REAL250004950918	1	36	0.0	-54.29	298.23	-0.38	-54.67
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=N1	REAL250004950919	0	29	-1.0	-62.06	277.12	-2.54	-64.60
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1[NH2+]CCC12CCC2	REAL250004950920	0	37	0.0	-48.52	304.53	0.86	-47.66
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC[C@@H]([NH3+])C1	REAL250004950921	0	36	0.0	-71.74	304.67	-0.99	-72.73
CCOCCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950922	0	35	-1.0	-50.96	315.07	-2.78	-53.74
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950922	1	36	0.0	-52.70	316.21	-2.48	-55.18
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950923	0	36	0.0	-45.68	306.22	0.01	-45.67
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CO1	REAL250004950924	0	34	0.0	-74.46	297.54	-3.14	-77.60
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950925	0	33	0.0	-57.78	298.89	-0.01	-57.79
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950926	0	36	0.0	-71.14	301.41	0.18	-70.96
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950927	0	37	-1.0	-54.94	308.09	-0.80	-55.74
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950927	1	38	0.0	-47.65	310.47	-0.53	-48.18
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950928	0	36	0.0	-72.69	304.37	-0.85	-73.54
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950929	0	32	-1.0	-51.52	297.15	-3.11	-54.63
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950930	0	35	-1.0	-55.16	308.00	-0.21	-55.37
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004950931	0	32	0.0	-87.84	297.61	-2.11	-89.95
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=NO1	REAL250004950932	0	28	-1.0	-57.54	275.64	-3.27	-60.81
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=NO1	REAL250004950932	1	29	0.0	-87.63	279.10	-2.87	-90.50
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950933	0	33	0.0	-66.28	285.21	-1.53	-67.81
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1(C2CC2)CC[NH2+]C1	REAL250004950934	0	37	0.0	-63.88	306.69	0.86	-63.02
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950935	0	37	0.0	-49.26	296.41	-0.20	-49.46
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1[NH2+]CCC1C1CC1	REAL250004950936	0	37	0.0	-50.18	312.96	0.86	-49.32
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950937	0	32	-1.0	-49.17	295.93	-1.80	-50.97
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3=NOC=C3)C[C@@H]12	REAL250004950938	0	31	0.0	-71.86	281.27	-1.36	-73.22
N#CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCCNC1	REAL250004950939	0	33	-1.0	-49.36	296.54	-1.90	-51.26
N#CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC[NH2+]C1	REAL250004950939	1	34	0.0	-60.55	299.54	-0.59	-61.14
NOCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950940	0	29	-1.0	-54.08	273.90	-2.46	-56.54
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950941	0	38	0.0	-47.67	316.92	-0.39	-48.06
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)O1	REAL250004950942	0	34	0.0	-51.58	290.07	-1.29	-52.87
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)O1	REAL250004950942	1	33	-1.0	-51.37	287.03	-2.63	-54.00
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004950943	0	30	0.0	-73.97	283.35	-3.98	-77.95
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=NN1	REAL250004950943	1	30	0.0	-90.26	283.26	-3.97	-94.23
NCC1=NNC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1	REAL250004950943	1	29	-1.0	-51.51	279.89	-4.38	-55.89
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950944	0	36	0.0	-42.62	301.69	0.48	-42.14
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004950945	0	37	0.0	-73.87	307.43	0.36	-73.51
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950946	0	29	-1.0	-51.34	272.00	-4.51	-55.85
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950947	0	35	0.0	-47.42	294.92	-1.15	-48.57
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950948	0	35	0.0	-44.95	292.42	-1.06	-46.01
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950949	0	36	0.0	-43.65	301.70	0.48	-43.17
CC12CC(C(=O)[N-]S(=O)(=O)CC3=NOC=C3)(C1)[NH2+]C2	REAL250004950950	0	34	0.0	-52.87	297.06	-0.28	-53.15
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950951	0	38	0.0	-47.92	316.79	-0.54	-48.46
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950952	0	36	0.0	-71.17	301.40	0.19	-70.98
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950953	0	29	-1.0	-56.65	267.81	-1.56	-58.21
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C[NH2+]C2	REAL250004950954	0	34	0.0	-66.17	295.76	-0.07	-66.24
CC(C)(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1=CC[NH2+]C1	REAL250004950955	0	37	0.0	-61.84	314.62	0.34	-61.50
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1(C2CCC[NH2+]2)CC1	REAL250004950956	0	37	0.0	-66.63	312.24	1.39	-65.24
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950957	0	34	0.0	-48.77	284.67	-3.17	-51.94
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950958	0	32	0.0	-46.41	278.27	-1.67	-48.08
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950959	0	32	0.0	-47.48	278.27	-1.67	-49.15
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950960	0	33	0.0	-56.61	285.91	-1.54	-58.15
NC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC=CCC1	REAL250004950961	0	36	-1.0	-50.43	309.70	-0.12	-50.55
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC=CCC1	REAL250004950961	1	37	0.0	-51.06	310.55	0.22	-50.84
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC3=NOC=C3)(C1)OC2	REAL250004950962	0	32	0.0	-79.27	287.37	-3.69	-82.96
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950963	0	32	-1.0	-51.37	302.97	-1.50	-52.87
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)=C1F	REAL250004950964	0	29	-1.0	-62.73	279.55	-0.28	-63.01
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC2(C1)CC[NH2+]C2	REAL250004950965	0	37	0.0	-74.18	313.79	0.59	-73.59
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950966	0	25	-1.0	-46.83	245.40	-3.50	-50.33
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950967	0	33	0.0	-74.18	301.15	-2.12	-76.30
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950967	1	32	-1.0	-53.80	297.68	-2.53	-56.33
CCOCC(N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950968	0	32	-1.0	-50.96	293.85	-3.55	-54.51
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950969	0	32	-1.0	-59.67	298.19	-2.36	-62.03
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950969	1	32	-1.0	-52.15	298.88	-2.31	-54.46
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950970	0	31	-1.0	-49.80	281.04	-2.04	-51.84
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950970	1	32	0.0	-50.28	282.17	-1.74	-52.02
CC1(CC(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC[NH2+]C1	REAL250004950971	0	36	0.0	-58.86	299.79	-0.20	-59.06
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950972	0	32	0.0	-67.30	286.50	-1.92	-69.22
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950973	0	33	0.0	-54.63	285.98	-1.05	-55.68
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950974	0	34	0.0	-63.84	291.66	-1.20	-65.04
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004950975	0	34	0.0	-76.04	290.94	-0.12	-76.16
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CO1	REAL250004950976	0	34	0.0	-71.00	296.67	-3.08	-74.08
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)CC3=NOC=C3)C[C@H]12	REAL250004950977	0	37	0.0	-77.99	305.07	-0.23	-78.22
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1=CC[NH2+]CCC1	REAL250004950978	0	34	0.0	-73.59	289.93	0.21	-73.38
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC[NH2+]C12CCC2	REAL250004950979	0	37	0.0	-61.19	308.91	0.45	-60.74
CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC([NH3+])C1	REAL250004950980	0	33	0.0	-70.13	288.23	-1.56	-71.69
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950981	0	34	0.0	-74.21	300.10	-0.66	-74.87
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1=COC2=C1CNC2	REAL250004950982	0	30	-1.0	-59.16	284.14	-2.39	-61.55
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1=COC2=C1C[NH2+]C2	REAL250004950982	1	31	0.0	-75.03	287.62	-0.89	-75.92
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)CC3=NOC=C3)C21	REAL250004950983	0	37	0.0	-62.93	299.31	-0.18	-63.11
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950984	0	36	0.0	-59.91	300.49	-0.17	-60.08
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250004950985	0	36	0.0	-68.90	305.78	-0.95	-69.85
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC=CC1	REAL250004950986	0	34	0.0	-59.95	291.02	-0.18	-60.13
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC2CC1C[NH2+]C2	REAL250004950987	0	37	0.0	-39.50	292.10	1.03	-38.47
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1CC[NH2+]C12CC2	REAL250004950988	0	34	0.0	-60.89	295.16	-0.05	-60.94
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950989	0	33	0.0	-82.56	294.50	-1.34	-83.90
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C1	REAL250004950990	0	33	0.0	-73.10	295.80	-1.29	-74.39
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3=NOC=C3)C[C@H]12	REAL250004950991	0	31	0.0	-80.51	280.04	-1.34	-81.85
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C2	REAL250004950992	0	37	0.0	-56.43	305.87	-0.43	-56.86
O=C([N-]S(=O)(=O)CC1=NOC=C1)C1C=CC[NH2+]C1	REAL250004950993	0	31	0.0	-62.94	275.25	-0.65	-63.59
NC1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CC(F)(F)C1	REAL250004950994	0	29	-1.0	-47.46	277.09	-2.01	-49.47
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950995	0	33	-1.0	-51.01	289.00	-2.98	-53.99
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250004950995	1	34	0.0	-44.44	292.18	-1.66	-46.10
O=C([N-]S(=O)(=O)CC1=NOC=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004950996	0	34	0.0	-45.89	287.86	-0.01	-45.90
NC(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC2CC2C1	REAL250004950997	0	36	-1.0	-53.89	311.74	-0.12	-54.01
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC2CC2C1	REAL250004950997	1	37	0.0	-51.12	314.71	0.23	-50.89
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C=N1	REAL250004950998	0	33	0.0	-86.13	306.22	-2.29	-88.42
CC1CC(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)C[NH2+]1	REAL250004950999	0	33	0.0	-59.85	285.62	-0.63	-60.48
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951000	0	39	-1.0	-44.47	316.02	-1.52	-45.99
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951000	1	40	0.0	-43.56	317.08	-1.25	-44.81
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951001	0	39	-1.0	-44.45	316.00	-1.54	-45.99
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951001	1	40	0.0	-43.27	317.08	-1.25	-44.52
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951002	0	40	0.0	-41.10	317.51	-0.90	-42.00
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951003	0	38	0.0	-39.57	303.05	-0.33	-39.90
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951004	0	40	0.0	-41.37	317.52	-0.90	-42.27
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951005	0	41	0.0	-37.35	319.46	0.47	-36.88
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)[C@H]2C[C@H]21	REAL250004951006	0	39	0.0	-71.55	313.96	-0.76	-72.31
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCC1	REAL250004951007	0	41	0.0	-46.72	316.50	0.31	-46.41
O=C([N-]S(=O)(=O)C1CCCOC1)C12CCC1CC[NH2+]2	REAL250004951008	0	39	0.0	-44.51	308.52	-0.04	-44.55
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C(N)=N1	REAL250004951009	0	34	-1.0	-51.48	294.97	-1.54	-53.02
O=C([N-]S(=O)(=O)C1CCCOC1)C12CC(C1)C[NH2+]2	REAL250004951010	0	36	0.0	-47.71	293.17	-0.77	-48.48
O=C([N-]S(=O)(=O)C1CCCOC1)C12CCC(C[NH2+]1)C2	REAL250004951011	0	39	0.0	-46.11	308.06	-0.22	-46.33
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951012	0	37	-1.0	-47.40	309.65	-1.51	-48.91
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951012	1	38	0.0	-44.91	312.73	-1.18	-46.09
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951013	0	43	0.0	-41.20	339.01	-0.12	-41.32
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951014	0	43	0.0	-41.47	339.01	-0.12	-41.59
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951015	0	41	0.0	-58.76	325.70	0.52	-58.24
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951016	0	38	0.0	-55.36	298.62	-0.70	-56.06
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CCC[NH2+]CC1	REAL250004951017	0	39	0.0	-71.61	307.60	0.37	-71.24
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951018	0	37	0.0	-66.92	295.59	-1.89	-68.81
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951019	0	43	0.0	-49.83	325.77	-1.12	-50.95
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951020	0	41	0.0	-50.51	318.76	-0.31	-50.82
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004951021	0	35	0.0	-48.10	289.93	-2.02	-50.12
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951022	0	37	0.0	-60.05	290.29	-2.12	-62.17
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951023	0	36	0.0	-78.00	297.58	-1.42	-79.42
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951024	0	38	0.0	-44.73	304.55	-1.03	-45.76
CC(C)C(C(=O)[N-]S(=O)(=O)C1CCCOC1)C(C)[NH3+]	REAL250004951025	0	43	0.0	-45.43	322.75	-0.34	-45.77
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951026	0	37	-1.0	-49.21	317.69	-1.56	-50.77
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951026	1	38	0.0	-50.50	320.78	-1.23	-51.73
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951027	0	41	0.0	-71.85	316.75	-0.82	-72.67
CCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC[NH2+]1	REAL250004951028	0	41	0.0	-45.60	317.51	0.61	-44.99
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951029	0	38	0.0	-58.87	307.65	-0.27	-59.14
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=CO1	REAL250004951030	0	35	0.0	-76.19	302.66	-2.12	-78.31
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=CO1	REAL250004951030	1	34	-1.0	-52.55	299.20	-2.53	-55.08
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951031	0	34	-1.0	-47.10	289.41	-2.06	-49.16
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951032	0	38	0.0	-68.11	308.13	-2.54	-70.65
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004951033	0	38	0.0	-59.51	308.53	-1.24	-60.75
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CCCOC3)(C1)C2	REAL250004951034	0	39	0.0	-82.00	318.83	-0.75	-82.75
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951035	0	41	0.0	-55.80	319.23	0.20	-55.60
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951036	0	38	0.0	-69.69	307.96	-1.31	-71.00
O=C([N-]S(=O)(=O)C1CCCOC1)C(F)C1CC[NH2+]C1	REAL250004951037	0	38	0.0	-51.60	307.00	-0.62	-52.22
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951038	0	39	0.0	-58.49	314.13	-3.08	-61.57
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951039	0	40	-1.0	-43.85	332.40	-2.86	-46.71
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951040	0	38	0.0	-38.72	298.43	-1.24	-39.96
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951041	0	41	0.0	-66.73	321.97	-0.83	-67.56
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951042	0	41	0.0	-45.20	311.12	-0.85	-46.05
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951043	0	41	0.0	-56.38	315.60	-1.08	-57.46
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951044	0	41	0.0	-68.24	322.82	-0.78	-69.02
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)CC[NH2+]1	REAL250004951045	0	41	0.0	-62.28	322.50	0.21	-62.07
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951046	0	35	0.0	-56.06	286.69	-1.88	-57.94
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951047	0	39	0.0	-63.32	309.31	-1.93	-65.25
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004951048	0	36	0.0	-42.49	291.97	-0.29	-42.78
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951049	0	36	0.0	-46.73	289.69	-2.17	-48.90
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951050	0	34	-1.0	-43.25	306.75	-1.72	-44.97
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951051	0	41	0.0	-52.34	335.51	0.99	-51.35
NCC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)N=CO1	REAL250004951052	0	33	-1.0	-54.16	289.80	-6.08	-60.24
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)N=CO1	REAL250004951052	1	34	0.0	-55.54	293.26	-5.68	-61.22
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1(F)F	REAL250004951053	0	35	0.0	-57.75	298.26	-1.80	-59.55
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004951054	0	36	0.0	-44.06	287.05	-0.68	-44.74
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951055	0	41	0.0	-52.89	322.86	0.08	-52.81
O=C([N-]S(=O)(=O)C1CCCOC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004951056	0	39	0.0	-35.34	298.26	0.76	-34.58
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004951057	0	39	0.0	-58.30	301.77	-0.37	-58.67
O=C([N-]S(=O)(=O)C1CCCOC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004951058	0	39	0.0	-46.64	308.25	0.35	-46.29
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCC[NH2+]1	REAL250004951059	0	35	0.0	-40.94	282.45	-1.05	-41.99
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC[NH2+]CC1	REAL250004951060	0	38	0.0	-64.50	301.36	-0.46	-64.96
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004951061	0	34	-1.0	-53.23	293.70	-0.37	-53.60
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=C1	REAL250004951062	0	34	-1.0	-53.78	293.44	-0.32	-54.10
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951063	0	34	0.0	-64.93	281.91	-2.50	-67.43
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=C1	REAL250004951064	0	38	0.0	-85.11	319.29	-0.16	-85.27
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCC[NH2+]C1	REAL250004951065	0	38	0.0	-60.10	301.26	-0.48	-60.58
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951066	0	36	-1.0	-43.98	293.41	-1.88	-45.86
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951066	1	37	0.0	-44.11	293.23	-1.91	-46.02
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951067	0	39	-1.0	-47.41	312.83	-1.33	-48.74
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951067	1	40	0.0	-45.39	316.43	-1.01	-46.40
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951068	0	37	0.0	-70.31	303.41	-1.71	-72.02
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951069	0	34	-1.0	-47.22	293.07	-6.70	-53.92
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951070	0	33	-1.0	-44.11	277.30	-2.81	-46.92
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951070	1	34	0.0	-43.53	278.43	-2.51	-46.04
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951071	0	34	-1.0	-49.20	288.90	-0.08	-49.28
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951072	0	43	0.0	-40.34	335.03	0.50	-39.84
N[C@H](C(=O)[N-]S(=O)(=O)C1CCCOC1)C1=CC=CC=C1	REAL250004951073	0	37	-1.0	-49.12	313.31	-0.60	-49.72
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951074	0	43	0.0	-74.69	346.41	-0.15	-74.84
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951075	0	39	-1.0	-44.32	307.92	-1.39	-45.71
NC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCC1	REAL250004951076	0	37	-1.0	-46.83	298.42	-1.64	-48.47
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCC1	REAL250004951076	1	38	0.0	-50.23	301.41	-1.35	-51.58
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004951077	0	38	0.0	-75.46	319.43	-0.21	-75.67
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951078	0	40	0.0	-72.21	324.91	-0.93	-73.14
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=C1N	REAL250004951079	0	37	-1.0	-53.78	311.47	0.40	-53.38
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=CC=C1N	REAL250004951080	0	37	-1.0	-54.85	311.36	0.41	-54.44
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCOC2)C=C1	REAL250004951081	0	37	-1.0	-49.49	316.08	0.22	-49.27
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004951082	0	37	-1.0	-49.63	316.08	0.21	-49.42
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951083	0	41	0.0	-62.47	319.16	0.20	-62.27
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951084	0	34	0.0	-54.56	282.15	-1.42	-55.98
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004951085	0	36	0.0	-41.55	292.65	-0.45	-42.00
CC(N)(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004951086	0	37	-1.0	-45.62	302.83	-1.19	-46.81
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004951086	1	38	0.0	-47.86	304.41	-0.96	-48.82
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951087	0	34	0.0	-41.90	277.56	-2.47	-44.37
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951088	0	39	-1.0	-45.79	314.42	-1.40	-47.19
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951088	1	40	0.0	-47.06	315.37	-1.15	-48.21
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC[NH2+]C1	REAL250004951089	0	35	0.0	-57.30	282.68	-1.32	-58.62
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951090	0	35	0.0	-64.86	297.83	-5.43	-70.29
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951090	1	34	-1.0	-45.11	294.53	-5.84	-50.95
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951091	0	40	0.0	-62.06	314.91	-2.65	-64.71
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951092	0	38	0.0	-40.80	313.96	0.43	-40.37
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004951093	0	41	0.0	-58.52	315.45	-1.01	-59.53
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951094	0	38	0.0	-51.22	313.82	0.15	-51.07
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951095	0	37	-1.0	-44.96	313.87	0.65	-44.31
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951096	0	37	0.0	-38.80	299.45	-0.61	-39.41
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951097	0	40	0.0	-51.28	321.01	-0.04	-51.32
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951098	0	35	0.0	-38.85	292.13	-0.37	-39.22
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1CCCC[NH2+]1	REAL250004951099	0	38	0.0	-39.24	301.37	-0.20	-39.44
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951100	0	37	-1.0	-45.00	322.02	-1.59	-46.59
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951100	1	38	0.0	-47.30	323.16	-1.28	-48.58
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951101	0	34	0.0	-41.02	277.48	-1.46	-42.48
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951102	0	36	-1.0	-48.16	290.58	-2.21	-50.37
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951102	1	37	0.0	-43.99	294.54	-1.57	-45.56
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1CCC[NH2+]1	REAL250004951103	0	35	0.0	-41.78	283.76	-1.13	-42.91
N[C@@H](C(=O)[N-]S(=O)(=O)C1CCCOC1)C1=CC=CC=C1	REAL250004951104	0	37	-1.0	-46.77	313.33	-0.61	-47.38
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1CCCC[NH2+]1	REAL250004951105	0	38	0.0	-39.40	301.34	-0.20	-39.60
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951106	0	37	-1.0	-44.93	322.02	-1.59	-46.52
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951106	1	38	0.0	-46.96	323.16	-1.28	-48.24
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951107	0	36	-1.0	-47.36	291.45	-1.90	-49.26
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951107	1	37	0.0	-44.18	293.23	-1.91	-46.09
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951108	0	39	-1.0	-47.41	309.44	-1.26	-48.67
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951108	1	40	0.0	-43.83	312.54	-0.94	-44.77
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004951109	0	36	0.0	-69.35	295.41	-0.45	-69.80
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951110	0	38	0.0	-39.14	302.80	-0.27	-39.41
O=C([N-]S(=O)(=O)C1CCCOC1)C1C[NH2+]CCO1	REAL250004951111	0	36	0.0	-62.86	293.45	-1.78	-64.64
O=C([N-]S(=O)(=O)C1CCCOC1)C1CNCCO1	REAL250004951111	1	35	-1.0	-50.43	290.26	-3.13	-53.56
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951112	0	34	0.0	-40.76	282.28	-1.12	-41.88
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951113	0	35	0.0	-64.88	286.61	-2.05	-66.93
CCCC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951114	0	36	-1.0	-44.26	298.79	-2.04	-46.30
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951114	1	37	0.0	-44.20	299.93	-1.74	-45.94
O=C([N-]S(=O)(=O)C1CCCOC1)C1CSCN1	REAL250004951115	0	32	-1.0	-44.20	279.96	-2.71	-46.91
O=C([N-]S(=O)(=O)C1CCCOC1)C1CSC[NH2+]1	REAL250004951115	1	33	0.0	-40.09	284.25	-1.23	-41.32
COCCC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951116	0	37	-1.0	-45.10	310.96	-3.75	-48.85
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951116	1	38	0.0	-46.42	312.10	-3.45	-49.87
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951117	0	34	0.0	-41.06	277.48	-1.45	-42.51
CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951118	0	39	-1.0	-44.26	320.29	-1.26	-45.52
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951118	1	40	0.0	-43.86	321.42	-0.96	-44.82
NC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1=CC=CC=C1	REAL250004951119	0	37	-1.0	-49.10	313.31	-0.60	-49.70
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951120	0	41	0.0	-64.98	319.15	0.18	-64.80
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951121	0	34	0.0	-60.20	277.80	-2.62	-62.82
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC[NH2+]CC1	REAL250004951122	0	41	0.0	-53.22	315.23	-0.15	-53.37
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC[NH2+]C1	REAL250004951123	0	41	0.0	-43.02	315.19	0.09	-42.93
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC[NH2+]C1	REAL250004951124	0	38	0.0	-58.53	301.99	-0.78	-59.31
CCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC[NH2+]C1	REAL250004951125	0	41	0.0	-50.54	313.68	0.45	-50.09
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951126	0	34	0.0	-42.16	277.43	-2.43	-44.59
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951127	0	34	0.0	-41.93	277.43	-2.43	-44.36
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004951128	0	41	0.0	-75.78	322.13	-0.85	-76.63
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004951129	0	41	0.0	-58.93	315.45	-1.01	-59.94
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951130	0	40	0.0	-40.83	312.67	-1.16	-41.99
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=N1	REAL250004951131	0	33	-1.0	-50.68	288.56	-1.29	-51.97
NC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004951132	0	34	-1.0	-46.18	282.09	-2.21	-48.39
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004951132	1	35	0.0	-49.90	284.15	-1.98	-51.88
O=C([N-]S(=O)(=O)C1CCCOC1)C1COCCN1	REAL250004951133	0	35	-1.0	-45.84	289.67	-4.03	-49.87
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC[NH2+]1	REAL250004951134	0	38	0.0	-45.47	301.93	-0.52	-45.99
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951135	0	39	0.0	-39.42	310.53	-1.92	-41.34
O=C(CC1COCCN1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951135	1	38	-1.0	-46.03	307.48	-3.21	-49.24
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1COCCN1	REAL250004951136	0	35	-1.0	-46.32	290.24	-3.93	-50.25
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)S1	REAL250004951137	0	30	-1.0	-50.94	280.00	-2.21	-53.15
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951138	0	35	0.0	-61.29	294.22	-2.94	-64.23
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951139	0	40	0.0	-61.95	316.36	-1.30	-63.25
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951140	0	37	0.0	-63.64	299.88	-1.77	-65.41
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCCCC[NH2+]1	REAL250004951141	0	41	0.0	-38.22	313.51	0.16	-38.06
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951142	0	37	0.0	-58.48	292.48	-2.21	-60.69
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)O1	REAL250004951143	0	35	0.0	-78.53	302.35	-2.11	-80.64
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)O1	REAL250004951143	1	34	-1.0	-52.82	298.89	-2.52	-55.34
O=C([N-]S(=O)(=O)C1CCCOC1)C12CCC(CC1)[NH2+]2	REAL250004951144	0	39	0.0	-42.05	307.97	-0.20	-42.25
O=C([N-]S(=O)(=O)C1CCCOC1)C1(F)CC[NH2+]C1	REAL250004951145	0	35	0.0	-57.03	288.80	-1.31	-58.34
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951146	0	40	0.0	-59.86	314.35	-2.91	-62.77
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951147	0	33	-1.0	-44.14	277.29	-2.81	-46.95
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951147	1	34	0.0	-43.71	278.43	-2.51	-46.22
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004951148	0	38	0.0	-40.16	307.50	-0.93	-41.09
COCC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951149	0	34	-1.0	-43.47	290.26	-4.58	-48.05
O=C([N-]S(=O)(=O)C1CCCOC1)C1C[NH2+]CC12CC2	REAL250004951150	0	39	0.0	-58.66	313.34	-0.11	-58.77
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951151	0	33	-1.0	-42.27	289.64	-2.55	-44.82
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951152	0	40	0.0	-67.49	306.86	-1.37	-68.86
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC12CC[NH2+]C2	REAL250004951153	0	39	0.0	-55.26	313.52	0.04	-55.22
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)C[NH2+]C1	REAL250004951154	0	35	0.0	-48.43	285.76	-1.55	-49.98
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951155	0	35	0.0	-64.22	290.52	-3.14	-67.36
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951156	0	33	0.0	-42.80	288.03	-0.63	-43.43
C#CCNCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951156	1	32	-1.0	-47.77	285.05	-2.00	-49.77
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951157	0	34	-1.0	-47.01	293.43	-1.43	-48.44
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=C1N	REAL250004951158	0	34	-1.0	-57.31	297.07	-1.93	-59.24
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951159	0	37	-1.0	-51.96	309.72	0.24	-51.72
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951160	0	42	0.0	-54.11	335.24	-1.52	-55.63
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951161	0	42	-1.0	-44.55	334.34	-0.88	-45.43
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951161	1	43	0.0	-45.54	334.41	-0.36	-45.90
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951162	0	40	0.0	-40.12	321.57	0.31	-39.81
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004951163	0	38	0.0	-47.28	300.05	-0.26	-47.54
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951164	0	37	0.0	-39.37	299.17	-0.61	-39.98
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951165	0	40	0.0	-39.15	320.66	0.15	-39.00
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951166	0	38	0.0	-37.38	309.02	0.15	-37.23
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951167	0	39	0.0	-68.19	313.45	-1.24	-69.43
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951168	0	41	0.0	-41.86	311.52	0.26	-41.60
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951169	0	38	0.0	-63.32	302.94	-0.51	-63.83
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1C[NH2+]CCO1	REAL250004951170	0	36	0.0	-62.80	293.42	-1.77	-64.57
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1CNCCO1	REAL250004951170	1	35	-1.0	-50.22	290.27	-3.14	-53.36
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=N1	REAL250004951171	0	33	-1.0	-54.99	289.60	-1.39	-56.38
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004951172	0	38	0.0	-43.46	302.39	-1.36	-44.82
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)C[NH2+]CCO1	REAL250004951173	0	39	0.0	-44.71	307.56	-2.06	-46.77
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CNCCO1	REAL250004951173	1	38	-1.0	-45.32	304.48	-3.41	-48.73
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951174	0	37	-1.0	-47.46	306.59	-1.24	-48.70
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951174	1	38	0.0	-43.97	309.73	-0.92	-44.89
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951175	0	41	0.0	-64.57	325.22	0.30	-64.27
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=N1	REAL250004951176	0	32	-1.0	-53.36	284.31	-3.26	-56.62
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951177	0	40	-1.0	-47.25	331.15	-0.73	-47.98
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951177	1	41	0.0	-43.72	334.24	-0.40	-44.12
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1C[NH2+]CCO1	REAL250004951178	0	36	0.0	-63.19	293.45	-1.78	-64.97
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1CNCCO1	REAL250004951178	1	35	-1.0	-50.45	290.27	-3.13	-53.58
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951179	0	43	0.0	-39.49	326.07	-0.67	-40.16
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCC1	REAL250004951180	0	41	0.0	-54.14	316.28	-0.08	-54.22
NC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CCC1	REAL250004951181	0	37	-1.0	-48.23	303.68	-1.56	-49.79
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CCC1	REAL250004951181	1	38	0.0	-44.94	306.14	-1.14	-46.08
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951182	0	37	0.0	-55.26	299.55	-0.74	-56.00
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951183	0	37	-1.0	-47.79	312.57	0.36	-47.43
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951184	0	37	0.0	-40.57	296.35	-0.76	-41.33
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951185	0	35	0.0	-64.68	286.61	-2.05	-66.73
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCC[NH2+]1	REAL250004951186	0	41	0.0	-47.64	314.26	0.26	-47.38
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951187	0	37	0.0	-61.25	294.09	-1.99	-63.24
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)N=C1	REAL250004951188	0	33	-1.0	-56.58	289.47	-2.26	-58.84
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951189	0	38	0.0	-42.71	310.87	-0.16	-42.87
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCC[NH2+]CC1	REAL250004951190	0	41	0.0	-68.52	312.75	-0.04	-68.56
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951191	0	41	0.0	-40.16	322.69	0.33	-39.83
O=C([N-]S(=O)(=O)C1CCCOC1)C1CCCC[NH2+]C1	REAL250004951192	0	41	0.0	-54.00	312.38	0.07	-53.93
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=CC=N1	REAL250004951193	0	37	0.0	-67.30	314.75	-2.05	-69.35
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=CC=N1	REAL250004951193	1	36	-1.0	-49.13	311.30	-2.45	-51.58
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951194	0	40	0.0	-65.20	325.15	0.17	-65.03
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCCOC2)N=C1	REAL250004951195	0	36	-1.0	-55.31	309.44	-1.37	-56.68
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004951196	0	37	-1.0	-53.31	313.60	0.55	-52.76
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951197	0	42	-1.0	-44.34	337.86	-0.75	-45.09
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951197	1	43	0.0	-44.15	338.99	-0.45	-44.60
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951198	0	41	0.0	-62.42	322.83	-0.76	-63.18
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951199	0	43	0.0	-39.47	325.94	-0.64	-40.11
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1CSCN1	REAL250004951200	0	32	-1.0	-41.78	279.89	-2.61	-44.39
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1CSC[NH2+]1	REAL250004951200	1	33	0.0	-40.04	284.40	-1.26	-41.30
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951201	0	38	0.0	-42.77	298.50	-0.42	-43.19
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951202	0	34	-1.0	-48.96	290.60	-6.68	-55.64
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951203	0	40	-1.0	-46.14	317.29	-1.11	-47.25
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951203	1	41	0.0	-50.86	322.12	-0.76	-51.62
NC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CCOC1	REAL250004951204	0	38	-1.0	-47.67	309.75	-3.39	-51.06
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CCOC1	REAL250004951204	1	39	0.0	-44.72	313.10	-3.09	-47.81
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951205	0	43	0.0	-40.81	330.54	-0.48	-41.29
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951206	0	36	-1.0	-44.35	310.86	-2.77	-47.12
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951207	0	36	0.0	-39.65	289.60	-3.90	-43.55
O=C([N-]S(=O)(=O)C1CCCOC1)C1C2NCCOC21	REAL250004951208	0	36	-1.0	-49.08	289.27	-2.64	-51.72
O=C([N-]S(=O)(=O)C1CCCOC1)C1C2[NH2+]CCOC21	REAL250004951208	1	37	0.0	-48.34	290.56	-1.55	-49.89
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951209	0	38	0.0	-40.11	310.46	-3.34	-43.45
O=C([N-]S(=O)(=O)C1CCCOC1)C1C2CCC[NH2+]C21	REAL250004951210	0	39	0.0	-45.95	297.68	0.67	-45.28
NC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004951211	0	34	-1.0	-44.69	284.40	-1.88	-46.57
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004951211	1	35	0.0	-43.84	289.11	-1.63	-45.47
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951212	0	40	-1.0	-49.48	314.41	-1.17	-50.65
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951212	1	41	0.0	-51.62	316.48	-0.85	-52.47
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951213	0	41	0.0	-58.13	317.89	-0.32	-58.45
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004951214	0	37	0.0	-74.79	314.44	-2.02	-76.81
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951215	0	38	-1.0	-46.31	314.63	-3.07	-49.38
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951215	1	39	0.0	-48.16	316.95	-3.00	-51.16
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951216	0	39	0.0	-61.47	306.80	-2.42	-63.89
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951217	0	37	0.0	-66.47	299.08	-2.00	-68.47
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951218	0	41	0.0	-58.21	325.82	0.55	-57.66
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951219	0	34	0.0	-41.13	277.48	-1.45	-42.58
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004951220	0	35	0.0	-48.56	288.23	-0.54	-49.10
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951221	0	39	-1.0	-47.48	318.34	-1.29	-48.77
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951221	1	40	0.0	-44.09	321.43	-0.96	-45.05
NC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=CC=N1	REAL250004951222	0	33	-1.0	-49.21	288.94	-1.27	-50.48
N[C@]1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC[C@H](O)C1	REAL250004951223	0	38	-1.0	-48.86	308.10	-5.05	-53.91
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC[C@H](O)C1	REAL250004951223	1	39	0.0	-49.72	311.30	-4.78	-54.50
CC1(C(N)C(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004951224	0	37	-1.0	-45.13	305.70	-1.78	-46.91
O=C([N-]S(=O)(=O)C1CCCOC1)C12COC(C[NH2+]1)C2	REAL250004951225	0	37	0.0	-45.58	299.91	-2.67	-48.25
O=C([N-]S(=O)(=O)C1CCCOC1)C12COC(CN1)C2	REAL250004951225	1	36	-1.0	-46.16	296.95	-3.86	-50.02
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951226	0	38	0.0	-65.85	303.16	-1.51	-67.36
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CC[NH2+]C1	REAL250004951227	0	33	0.0	-64.82	277.62	-1.37	-66.19
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CCC[NH2+]C1	REAL250004951228	0	36	0.0	-64.27	292.67	-0.43	-64.70
C=CCC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951229	0	34	-1.0	-43.90	290.57	-2.29	-46.19
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951229	1	35	0.0	-43.73	291.66	-1.97	-45.70
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951230	0	34	-1.0	-46.26	284.53	-5.77	-52.03
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951231	0	34	-1.0	-46.26	284.53	-5.77	-52.03
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1CCC[NH2+]C1	REAL250004951232	0	38	0.0	-56.61	301.52	-0.56	-57.17
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951233	0	39	0.0	-68.03	318.98	-0.88	-68.91
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=CO1	REAL250004951234	0	35	0.0	-51.46	298.75	-2.21	-53.67
NCC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C=CO1	REAL250004951234	1	34	-1.0	-48.49	295.28	-2.62	-51.11
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951235	0	41	0.0	-60.46	322.08	0.12	-60.34
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951236	0	38	-1.0	-46.31	314.64	-3.07	-49.38
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951236	1	39	0.0	-47.88	317.04	-3.01	-50.89
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951237	0	41	0.0	-41.78	311.50	0.26	-41.52
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951238	0	41	0.0	-60.09	322.08	0.11	-59.98
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951239	0	35	0.0	-73.30	304.94	-1.92	-75.22
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004951240	0	38	0.0	-40.16	303.32	-0.72	-40.88
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250004951241	0	38	0.0	-40.17	307.50	-0.93	-41.10
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951242	0	38	0.0	-39.90	309.41	-0.08	-39.98
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C[NH2+]1	REAL250004951243	0	41	0.0	-45.88	316.22	0.13	-45.75
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCCOC2)OC=C1	REAL250004951244	0	35	0.0	-48.90	297.14	-2.29	-51.19
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCCOC2)[NH2+]C1	REAL250004951245	0	41	0.0	-44.39	315.16	0.08	-44.31
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951246	0	39	-1.0	-48.93	305.51	-1.74	-50.67
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951246	1	40	0.0	-47.36	308.10	-1.33	-48.69
O=C([N-]S(=O)(=O)C1CCCOC1)C1(CF)CC[NH2+]C1	REAL250004951247	0	38	0.0	-58.83	306.19	-0.41	-59.24
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)[NH2+]C1	REAL250004951248	0	41	0.0	-44.02	315.13	0.09	-43.93
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951249	0	38	0.0	-66.22	315.17	-3.11	-69.33
O=C([N-]S(=O)(=O)C1CCCOC1)C1[NH2+]CCC12CC2	REAL250004951250	0	39	0.0	-42.22	311.33	0.35	-41.87
NC1=CN(CC(=O)[N-]S(=O)(=O)C2CCCOC2)N=C1	REAL250004951251	0	34	-1.0	-53.14	296.84	-2.36	-55.50
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951252	0	39	0.0	-67.62	318.89	-0.84	-68.46
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951253	0	38	0.0	-65.73	310.85	-1.30	-67.03
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951254	0	41	0.0	-71.47	329.77	-0.53	-72.00
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951255	0	38	0.0	-68.54	307.42	-1.35	-69.89
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004951256	0	38	0.0	-52.04	302.75	-1.57	-53.61
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951257	0	36	-1.0	-42.87	308.23	-2.65	-45.52
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951257	1	37	0.0	-38.16	311.43	-2.32	-40.48
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)[NH2+]1	REAL250004951258	0	41	0.0	-36.99	322.50	0.46	-36.53
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951259	0	40	0.0	-62.53	318.33	-0.96	-63.49
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCCOC2)CC1	REAL250004951260	0	38	0.0	-62.97	308.68	-1.02	-63.99
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951261	0	37	0.0	-52.28	303.84	-0.57	-52.85
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951262	0	41	0.0	-66.73	321.97	-0.83	-67.56
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951263	0	37	-1.0	-46.78	307.76	-3.62	-50.40
CC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC[NH2+]C1	REAL250004951264	0	41	0.0	-54.27	321.02	-0.07	-54.34
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951265	0	41	0.0	-40.02	323.93	0.03	-39.99
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951266	0	41	0.0	-40.27	323.78	0.05	-40.22
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCCO1	REAL250004951267	0	39	0.0	-49.58	310.89	-2.69	-52.27
NC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC=CC1	REAL250004951268	0	35	-1.0	-46.43	290.95	-1.78	-48.21
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC=CC1	REAL250004951268	1	36	0.0	-49.28	294.38	-1.51	-50.79
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951269	0	34	0.0	-65.30	288.38	-2.46	-67.76
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951270	0	43	0.0	-67.86	330.24	-0.38	-68.24
NC(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CCCC1	REAL250004951271	0	40	-1.0	-44.87	318.62	-0.72	-45.59
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CCCC1	REAL250004951271	1	41	0.0	-45.03	321.39	-0.45	-45.48
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2CCCOC2)=N1	REAL250004951272	0	34	-1.0	-56.41	294.87	-2.54	-58.95
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC[C@@H]([NH3+])C1	REAL250004951273	0	41	0.0	-65.19	322.33	-0.95	-66.14
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951274	0	40	-1.0	-45.15	332.82	-2.79	-47.94
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951274	1	41	0.0	-46.14	333.95	-2.48	-48.62
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951275	0	41	0.0	-40.06	323.81	0.04	-40.02
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)CO1	REAL250004951276	0	39	0.0	-65.80	314.62	-3.12	-68.92
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951277	0	38	0.0	-51.77	316.63	-0.01	-51.78
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951278	0	41	0.0	-64.98	319.02	0.21	-64.77
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951279	0	42	-1.0	-44.26	330.20	-0.57	-44.83
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951279	1	43	0.0	-41.65	327.58	-0.53	-42.18
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951280	0	41	0.0	-66.79	322.12	-0.85	-67.64
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951281	0	40	-1.0	-51.39	329.53	-0.23	-51.62
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004951282	0	37	0.0	-81.40	315.35	-2.12	-83.52
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951283	0	31	-1.0	-50.28	269.40	-2.31	-52.59
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=NO1	REAL250004951284	0	33	-1.0	-52.24	293.38	-3.29	-55.53
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=NO1	REAL250004951284	1	34	0.0	-81.58	296.84	-2.88	-84.46
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951285	0	38	0.0	-59.78	304.27	-1.57	-61.35
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951286	0	37	-1.0	-45.37	313.12	-1.51	-46.88
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CCCOC3)C[C@@H]12	REAL250004951287	0	36	0.0	-66.93	298.91	-1.33	-68.26
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951288	0	31	-1.0	-48.89	270.10	-2.32	-51.21
NOCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951289	0	34	-1.0	-48.74	291.65	-2.46	-51.20
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951290	0	43	0.0	-42.66	334.50	-0.55	-43.21
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)O1	REAL250004951291	0	39	0.0	-47.64	307.82	-1.30	-48.94
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)O1	REAL250004951291	1	38	-1.0	-49.72	305.69	-2.50	-52.22
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004951292	0	35	0.0	-67.76	301.10	-3.99	-71.75
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=NN1	REAL250004951292	1	35	0.0	-83.99	301.00	-3.98	-87.97
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2CCCOC2)=C1	REAL250004951292	1	34	-1.0	-46.06	297.63	-4.39	-50.45
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951293	0	41	0.0	-37.11	319.44	0.47	-36.64
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951294	0	34	-1.0	-43.53	290.27	-4.58	-48.11
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951295	0	40	0.0	-40.83	312.54	-1.13	-41.96
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951296	0	40	0.0	-39.74	310.03	-1.03	-40.77
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951297	0	41	0.0	-37.18	319.48	0.46	-36.72
CC12CC(C(=O)[N-]S(=O)(=O)C3CCCOC3)(C1)[NH2+]C2	REAL250004951298	0	39	0.0	-47.02	314.74	-0.27	-47.29
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951299	0	43	0.0	-41.17	334.66	-0.39	-41.56
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCCOC1	REAL250004951300	0	41	0.0	-65.01	319.16	0.18	-64.83
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951301	0	34	-1.0	-50.72	285.56	-1.57	-52.29
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1CCCOC1)C[NH2+]C2	REAL250004951302	0	39	0.0	-64.92	311.88	0.03	-64.89
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951303	0	39	0.0	-43.28	302.29	-3.13	-46.41
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951304	0	37	0.0	-40.97	296.02	-1.67	-42.64
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951305	0	37	0.0	-41.14	296.02	-1.67	-42.81
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951306	0	38	0.0	-53.46	302.82	-1.49	-54.95
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3CCCOC3)(C1)OC2	REAL250004951307	0	37	0.0	-72.85	304.88	-3.65	-76.50
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951308	0	37	-1.0	-45.63	320.71	-1.50	-47.13
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951309	0	30	-1.0	-41.14	263.15	-3.50	-44.64
CCOCC(N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951310	0	37	-1.0	-45.55	311.60	-3.55	-49.10
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951311	0	36	-1.0	-44.31	298.79	-2.04	-46.35
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951311	1	37	0.0	-44.20	299.92	-1.74	-45.94
CC1(CC(=O)[N-]S(=O)(=O)C2CCCOC2)CC[NH2+]C1	REAL250004951312	0	41	0.0	-53.38	317.53	-0.20	-53.58
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951313	0	37	0.0	-66.59	300.01	-1.89	-68.48
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951314	0	38	0.0	-44.23	302.20	-0.45	-44.68
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951315	0	39	0.0	-56.46	309.29	-1.16	-57.62
O=C([N-]S(=O)(=O)C1CCCOC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004951316	0	39	0.0	-70.09	308.40	-0.09	-70.18
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)CO1	REAL250004951317	0	39	0.0	-66.20	314.56	-3.11	-69.31
O=C([N-]S(=O)(=O)C1CCCOC1)C1=CC[NH2+]CCC1	REAL250004951318	0	39	0.0	-67.83	307.65	0.19	-67.64
CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC([NH3+])C1	REAL250004951319	0	38	0.0	-66.09	305.18	-1.54	-67.63
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951320	0	39	0.0	-68.65	317.86	-0.66	-69.31
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951321	0	41	0.0	-53.41	318.26	-0.19	-53.60
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250004951322	0	41	0.0	-64.45	323.42	-0.92	-65.37
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC=CC1	REAL250004951323	0	39	0.0	-53.00	308.77	-0.19	-53.19
O=C([N-]S(=O)(=O)C1CCCOC1)C1CC[NH2+]C12CC2	REAL250004951324	0	39	0.0	-54.52	312.92	-0.07	-54.59
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951325	0	38	0.0	-76.54	312.17	-1.29	-77.83
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2CCCOC2)C1	REAL250004951326	0	38	0.0	-68.18	313.40	-1.25	-69.43
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CCCOC3)C[C@H]12	REAL250004951327	0	36	0.0	-74.97	297.78	-1.34	-76.31
O=C([N-]S(=O)(=O)C1CCCOC1)C1C=CC[NH2+]C1	REAL250004951328	0	36	0.0	-56.96	292.88	-0.63	-57.59
NC1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CC(F)(F)C1	REAL250004951329	0	34	-1.0	-41.64	294.85	-2.03	-43.67
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951330	0	38	-1.0	-46.27	307.44	-2.95	-49.22
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250004951330	1	39	0.0	-39.00	309.94	-1.68	-40.68
O=C([N-]S(=O)(=O)C1CCCOC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004951331	0	39	0.0	-40.47	305.02	0.02	-40.45
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCOC2)C[NH2+]1	REAL250004951332	0	38	0.0	-54.57	303.19	-0.59	-55.16
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951333	0	32	0.0	-63.96	291.57	-1.71	-65.67
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)CC1	REAL250004951334	0	30	0.0	-45.76	286.01	-1.84	-47.60
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951335	0	32	0.0	-40.35	287.17	-1.70	-42.05
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951336	0	30	0.0	-54.24	282.77	-1.72	-55.96
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1CCC[NH2+]1	REAL250004951337	0	30	0.0	-39.31	278.55	-0.94	-40.25
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951338	0	29	0.0	-62.14	277.89	-2.36	-64.50
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951339	0	25	-1.0	-39.71	252.64	-3.50	-43.21
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951339	1	26	0.0	-43.70	255.57	-3.12	-46.82
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951340	0	31	-1.0	-42.74	287.43	-1.76	-44.50
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951340	1	32	0.0	-42.36	290.52	-1.43	-43.79
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951341	0	32	0.0	-66.93	299.39	-1.57	-68.50
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951342	0	28	-1.0	-43.04	271.32	-2.70	-45.74
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951342	1	29	0.0	-42.17	274.39	-2.37	-44.54
NOCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951343	0	23	-1.0	-44.10	245.17	-2.74	-46.84
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951344	0	26	0.0	-41.03	256.58	-1.82	-42.85
NC1(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)CC1	REAL250004951345	0	26	-1.0	-43.11	261.89	-2.58	-45.69
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951346	0	29	0.0	-52.14	278.13	-1.28	-53.42
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951347	0	29	0.0	-41.40	273.54	-2.29	-43.69
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1CC[NH2+]C1	REAL250004951348	0	30	0.0	-54.16	279.60	-1.16	-55.32
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951349	0	32	0.0	-37.42	295.43	-0.47	-37.89
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951350	0	30	0.0	-37.38	288.25	-0.26	-37.64
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951351	0	25	-1.0	-42.63	252.64	-3.50	-46.13
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951351	1	26	0.0	-43.73	255.57	-3.12	-46.85
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951352	0	29	0.0	-39.76	273.45	-1.31	-41.07
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951353	0	31	-1.0	-43.52	286.56	-2.06	-45.58
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951353	1	32	0.0	-43.11	289.60	-1.76	-44.87
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)[C@@H]1CCC[NH2+]1	REAL250004951354	0	30	0.0	-40.32	279.76	-1.00	-41.32
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951355	0	25	-1.0	-39.71	252.63	-3.50	-43.21
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951355	1	26	0.0	-43.66	255.57	-3.12	-46.78
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951356	0	31	-1.0	-39.68	289.35	-1.73	-41.41
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951356	1	32	0.0	-42.64	289.20	-1.76	-44.40
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951357	0	29	0.0	-39.33	278.26	-0.97	-40.30
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)C1	REAL250004951358	0	30	0.0	-62.45	282.72	-1.94	-64.39
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951359	0	31	-1.0	-39.95	294.77	-1.90	-41.85
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951359	1	32	0.0	-43.06	295.90	-1.60	-44.66
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951360	0	29	0.0	-39.80	273.46	-1.32	-41.12
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951361	0	29	0.0	-58.17	273.78	-2.47	-60.64
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951362	0	29	0.0	-41.40	273.55	-2.29	-43.69
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951363	0	29	0.0	-41.40	273.53	-2.29	-43.69
NC1(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)CCC1	REAL250004951364	0	29	-1.0	-41.72	278.18	-2.11	-43.83
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)CCC1	REAL250004951364	1	30	0.0	-46.62	280.13	-1.83	-48.45
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951365	0	30	0.0	-58.24	290.20	-2.67	-60.91
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951366	0	32	0.0	-61.01	295.86	-1.62	-62.63
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951367	0	32	0.0	-38.15	288.82	-1.66	-39.81
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951368	0	28	-1.0	-39.94	273.26	-2.68	-42.62
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951368	1	29	0.0	-42.63	274.39	-2.37	-45.00
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951369	0	29	-1.0	-40.98	285.73	-4.38	-45.36
CC1(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)C[NH2+]C1	REAL250004951370	0	30	0.0	-51.06	281.15	-1.42	-52.48
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951371	0	30	0.0	-58.74	288.81	-2.94	-61.68
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951372	0	28	0.0	-41.28	284.01	-0.48	-41.76
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951372	1	27	-1.0	-43.02	281.03	-1.86	-44.88
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951373	0	32	0.0	-37.91	295.14	-0.47	-38.38
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951374	0	32	0.0	-52.93	295.53	-0.59	-53.52
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951375	0	32	0.0	-39.36	292.32	-0.59	-39.95
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)C1	REAL250004951376	0	30	0.0	-60.52	282.12	-1.97	-62.49
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951377	0	32	0.0	-59.05	290.07	-1.84	-60.89
NC(C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1CC1	REAL250004951378	0	29	-1.0	-40.55	280.38	-1.74	-42.29
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1CC1	REAL250004951378	1	30	0.0	-45.67	281.96	-1.65	-47.32
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951379	0	32	0.0	-63.76	295.06	-1.84	-65.60
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951380	0	29	0.0	-39.80	273.45	-1.31	-41.11
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=NC(Cl)=C2)CC1	REAL250004951381	0	30	0.0	-44.39	286.36	-0.83	-45.22
O=C([N-]S(=O)(=O)C1=CC=NC(Cl)=C1)C1=CC[NH2+]C1	REAL250004951382	0	28	0.0	-60.98	273.60	-1.23	-62.21
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951383	0	29	-1.0	-39.68	286.58	-2.15	-41.83
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951383	1	30	0.0	-42.34	287.64	-1.83	-44.17
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951384	0	29	-1.0	-45.67	278.57	-5.68	-51.35
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951385	0	29	-1.0	-45.67	278.57	-5.68	-51.35
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951386	0	32	0.0	-50.05	299.82	-0.43	-50.48
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951387	0	29	0.0	-63.03	284.36	-2.32	-65.35
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951388	0	26	-1.0	-44.17	266.09	-2.05	-46.22
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951389	0	26	-1.0	-45.48	265.37	-2.04	-47.52
NOCCCC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951390	0	29	-1.0	-43.95	287.62	-2.32	-46.27
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951391	0	29	-1.0	-39.37	286.23	-4.45	-43.82
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951392	0	29	-1.0	-45.85	281.54	-1.30	-47.15
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951393	0	32	0.0	-40.43	292.00	-1.49	-41.92
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951394	0	32	0.0	-40.38	291.98	-1.49	-41.87
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951395	0	25	-1.0	-37.28	259.13	-3.36	-40.64
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951396	0	31	-1.0	-42.91	292.82	-1.93	-44.84
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951396	1	32	0.0	-43.04	295.89	-1.60	-44.64
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NC(Cl)=C1	REAL250004951397	0	27	0.0	-59.42	266.75	-2.40	-61.82
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951398	0	33	0.0	-68.28	302.39	0.37	-67.91
CC(N)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951399	0	29	-1.0	-47.90	277.14	-0.77	-48.67
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951399	1	30	0.0	-47.86	280.45	-0.45	-48.31
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951400	0	32	-1.0	-48.10	297.77	0.05	-48.05
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951400	1	33	0.0	-46.54	298.91	0.36	-46.18
NOCC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951401	0	27	-1.0	-52.52	269.67	-0.02	-52.54
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951402	0	30	0.0	-44.96	281.07	0.91	-44.05
NC1(C(=O)[N-]S(=O)(=O)C2=CSC3=CC=CC=C23)CC1	REAL250004951403	0	30	-1.0	-49.45	286.74	0.15	-49.30
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951404	0	33	0.0	-57.56	302.63	1.45	-56.11
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951405	0	33	0.0	-45.41	298.04	0.44	-44.97
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951406	0	29	-1.0	-47.89	277.13	-0.77	-48.66
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951406	1	30	0.0	-47.71	280.08	-0.39	-48.10
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951407	0	33	0.0	-43.84	297.97	1.42	-42.42
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951408	0	29	-1.0	-47.90	277.16	-0.77	-48.67
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951408	1	30	0.0	-48.08	280.47	-0.45	-48.53
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951409	0	33	0.0	-43.40	302.76	1.76	-41.64
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951410	0	33	0.0	-43.87	297.95	1.42	-42.45
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951411	0	33	0.0	-63.51	298.28	0.26	-63.25
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951412	0	33	0.0	-45.41	298.04	0.44	-44.97
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951413	0	33	0.0	-45.19	298.05	0.44	-44.75
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951414	0	32	-1.0	-48.08	297.79	0.05	-48.03
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951414	1	33	0.0	-46.21	298.92	0.36	-45.85
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951415	0	33	0.0	-43.76	297.97	1.41	-42.35
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC2=CC=CC=C12	REAL250004951416	0	31	0.0	-65.21	291.22	0.33	-64.88
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951417	0	35	0.0	-74.23	307.93	-0.74	-74.97
CC(N)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951418	0	31	-1.0	-54.33	282.69	-1.88	-56.21
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951418	1	32	0.0	-53.20	285.61	-1.50	-54.70
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951419	0	34	-1.0	-58.14	301.36	-1.08	-59.22
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951419	1	35	0.0	-52.38	304.45	-0.75	-53.13
NOCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951420	0	29	-1.0	-58.84	275.22	-1.13	-59.97
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951421	0	32	0.0	-50.43	286.62	-0.21	-50.64
NC1(C(=O)[N-]S(=O)(=O)C2=NC3=CC=CC=C3C=C2)CC1	REAL250004951422	0	32	-1.0	-55.57	293.11	-1.00	-56.57
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951423	0	35	0.0	-63.21	308.18	0.34	-62.87
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951424	0	35	0.0	-51.58	303.59	-0.68	-52.26
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951425	0	31	-1.0	-57.05	282.39	-1.83	-58.88
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951425	1	32	0.0	-53.08	286.00	-1.56	-54.64
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951426	0	35	0.0	-48.15	304.28	0.27	-47.88
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951427	0	31	-1.0	-57.20	282.40	-1.82	-59.02
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951427	1	32	0.0	-53.40	285.61	-1.50	-54.90
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951428	0	35	0.0	-48.88	308.31	0.65	-48.23
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951429	0	35	0.0	-49.46	303.51	0.31	-49.15
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951430	0	35	0.0	-69.45	303.83	-0.85	-70.30
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951431	0	35	0.0	-51.61	303.59	-0.68	-52.29
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951432	0	35	0.0	-51.62	303.59	-0.68	-52.30
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951433	0	34	-1.0	-54.65	303.32	-1.06	-55.71
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951433	1	35	0.0	-50.76	305.22	-0.79	-51.55
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951434	0	35	0.0	-49.29	303.51	0.30	-48.99
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951435	0	32	-1.0	-60.25	295.42	-0.42	-60.67
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951436	0	32	-1.0	-59.99	295.43	-0.42	-60.41
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951437	0	31	-1.0	-50.83	289.17	-1.74	-52.57
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2C=C1	REAL250004951438	0	33	0.0	-71.04	296.79	-0.78	-71.82
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951439	0	33	-1.0	-51.17	288.52	-3.84	-55.01
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951439	1	34	0.0	-47.57	291.62	-3.51	-51.08
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951440	0	33	-1.0	-48.07	290.54	-3.77	-51.84
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951440	1	34	0.0	-49.63	291.43	-3.30	-52.93
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951441	0	34	0.0	-45.56	292.06	-3.13	-48.69
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951442	0	32	0.0	-43.59	278.11	-2.55	-46.14
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951443	0	34	0.0	-46.20	292.06	-3.13	-49.33
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)CC12	REAL250004951444	0	36	0.0	-75.95	297.41	-2.50	-78.45
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951445	0	35	0.0	-42.01	293.99	-1.75	-43.76
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)[C@H]2C[C@H]21	REAL250004951446	0	33	0.0	-74.30	288.66	-3.06	-77.36
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCC1	REAL250004951447	0	35	0.0	-48.78	291.73	-1.96	-50.74
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C12CCC1CC[NH2+]2	REAL250004951448	0	33	0.0	-48.90	282.08	-2.21	-51.11
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C(N)=N1	REAL250004951449	0	28	-1.0	-54.42	269.51	-3.78	-58.20
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C12CC(C1)C[NH2+]2	REAL250004951450	0	30	0.0	-50.02	267.58	-3.07	-53.09
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C12CCC(C[NH2+]1)C2	REAL250004951451	0	33	0.0	-47.55	282.54	-2.46	-50.01
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C12CC1C[NH2+]CCC2	REAL250004951452	0	36	0.0	-68.57	299.47	-1.55	-70.12
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951453	0	31	-1.0	-50.94	284.19	-3.77	-54.71
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951453	1	32	0.0	-49.33	287.28	-3.44	-52.77
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951454	0	37	0.0	-45.68	313.55	-2.35	-48.03
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)S1	REAL250004951455	0	29	0.0	-83.36	285.58	-3.39	-86.75
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951456	0	37	0.0	-46.22	313.55	-2.35	-48.57
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951457	0	35	0.0	-62.39	300.38	-1.77	-64.16
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951458	0	32	0.0	-56.11	277.03	-2.84	-58.95
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=CCC[NH2+]CC1	REAL250004951459	0	33	0.0	-74.14	282.24	-1.93	-76.07
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951460	0	31	0.0	-70.81	270.14	-4.11	-74.92
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951461	0	37	0.0	-69.97	300.51	-3.34	-73.31
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951462	0	38	0.0	-47.19	299.11	-2.74	-49.93
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951463	0	35	0.0	-61.68	293.12	-2.60	-64.28
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951464	0	34	-1.0	-52.15	315.68	-3.00	-55.15
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951464	1	35	0.0	-60.17	316.82	-2.71	-62.88
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951465	0	29	0.0	-51.91	264.58	-4.25	-56.16
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951466	0	31	0.0	-45.24	268.51	-4.18	-49.42
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951467	0	30	0.0	-80.67	272.26	-3.74	-84.41
CN1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)NCC1=O	REAL250004951468	0	32	-1.0	-47.67	290.32	-5.91	-53.58
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951469	0	32	0.0	-49.05	279.88	-3.33	-52.38
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C(C)[NH3+]	REAL250004951470	0	37	0.0	-48.40	300.32	-2.64	-51.04
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951471	0	31	-1.0	-49.53	294.19	-3.80	-53.33
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951471	1	32	0.0	-54.68	295.32	-3.49	-58.17
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951472	0	35	0.0	-70.34	292.92	-3.10	-73.44
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC12CCC[NH2+]C2	REAL250004951473	0	36	0.0	-48.51	305.67	-1.46	-49.97
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC[NH2+]1	REAL250004951474	0	35	0.0	-47.38	291.94	-1.62	-49.00
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951475	0	32	0.0	-62.89	282.33	-2.58	-65.47
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=CO1	REAL250004951476	0	29	0.0	-79.28	277.21	-4.39	-83.67
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=CO1	REAL250004951476	1	28	-1.0	-54.12	273.75	-4.79	-58.91
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951477	0	28	-1.0	-50.42	265.14	-4.34	-54.76
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951478	0	32	0.0	-72.20	282.67	-4.72	-76.92
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951479	0	32	0.0	-63.67	283.14	-3.46	-67.13
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)(C1)C2	REAL250004951480	0	33	0.0	-84.61	293.37	-3.03	-87.64
NC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC2(CCC2)C1	REAL250004951481	0	35	-1.0	-49.95	305.55	-2.65	-52.60
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC2(CCC2)C1	REAL250004951481	1	36	0.0	-53.82	303.62	-2.42	-56.24
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951482	0	34	0.0	-83.72	304.81	-1.38	-85.10
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951483	0	35	0.0	-61.15	300.45	-2.12	-63.27
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951484	0	32	0.0	-73.35	282.50	-3.57	-76.92
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C(F)C1CC[NH2+]C1	REAL250004951485	0	32	0.0	-66.12	281.77	-2.76	-68.88
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951486	0	33	0.0	-54.06	284.87	-5.55	-59.61
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951487	0	34	-1.0	-49.30	306.42	-5.07	-54.37
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951488	0	32	0.0	-42.04	273.87	-3.58	-45.62
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951489	0	35	0.0	-70.98	296.65	-3.12	-74.10
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951490	0	35	0.0	-50.04	285.77	-3.05	-53.09
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951491	0	35	0.0	-61.38	290.12	-3.30	-64.68
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951492	0	38	0.0	-48.68	302.86	-2.58	-51.26
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951493	0	35	0.0	-72.00	297.52	-3.02	-75.02
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC[NH2+]1	REAL250004951494	0	35	0.0	-65.85	297.80	-2.12	-67.97
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951495	0	29	0.0	-60.89	261.34	-4.12	-65.01
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC2C=CC1[NH2+]C2	REAL250004951496	0	34	0.0	-61.96	288.00	-2.02	-63.98
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CCC(C2CC2)[NH2+]1	REAL250004951497	0	36	0.0	-40.37	309.32	-1.17	-41.54
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1[NH2+]CC12CCCC2	REAL250004951498	0	36	0.0	-46.50	300.52	-1.93	-48.43
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951499	0	33	0.0	-62.76	283.79	-4.04	-66.80
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004951500	0	30	0.0	-46.75	267.39	-2.64	-49.39
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951501	0	36	0.0	-74.32	310.87	-1.43	-75.75
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004951502	0	34	0.0	-60.06	292.06	-4.29	-64.35
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951503	0	30	0.0	-46.97	264.99	-4.35	-51.32
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951504	0	28	-1.0	-48.92	278.47	-4.00	-52.92
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)OC(C[NH3+])=C1	REAL250004951505	0	32	0.0	-82.20	294.80	-3.71	-85.91
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)OC(CN)=C1	REAL250004951505	1	31	-1.0	-57.13	291.33	-4.10	-61.23
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951506	0	32	0.0	-49.78	289.81	-4.31	-54.09
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951507	0	35	0.0	-56.35	310.06	-1.27	-57.62
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951508	0	36	0.0	-61.31	307.49	-1.45	-62.76
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)N=CO1	REAL250004951509	0	27	-1.0	-58.20	264.34	-8.30	-66.50
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)N=CO1	REAL250004951509	1	28	0.0	-60.95	267.81	-7.91	-68.86
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1(F)F	REAL250004951510	0	29	0.0	-62.57	273.57	-4.05	-66.62
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004951511	0	36	0.0	-60.88	297.75	-1.81	-62.69
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951512	0	36	0.0	-63.24	313.46	-1.52	-64.76
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951513	0	38	0.0	-71.39	304.73	-2.19	-73.58
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004951514	0	30	0.0	-44.40	260.75	-2.84	-47.24
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951515	0	35	0.0	-58.74	298.18	-2.25	-60.99
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004951516	0	33	0.0	-38.20	274.32	-1.57	-39.77
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004951517	0	33	0.0	-61.36	276.09	-2.62	-63.98
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004951518	0	33	0.0	-47.92	282.91	-1.98	-49.90
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CCC[NH2+]1	REAL250004951519	0	29	0.0	-44.95	257.90	-3.39	-48.34
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC[NH2+]CC1	REAL250004951520	0	32	0.0	-68.17	276.04	-2.76	-70.93
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004951521	0	28	-1.0	-56.49	269.01	-2.68	-59.17
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=C1	REAL250004951522	0	28	-1.0	-56.92	268.12	-2.62	-59.54
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=C1	REAL250004951523	0	32	0.0	-88.64	293.97	-2.46	-91.10
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CCC[NH2+]C1	REAL250004951524	0	32	0.0	-62.54	275.92	-2.77	-65.31
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951525	0	30	-1.0	-51.75	264.72	-4.49	-56.24
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951525	1	31	0.0	-48.88	268.17	-4.16	-53.04
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951526	0	33	-1.0	-48.10	290.54	-3.80	-51.90
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951526	1	34	0.0	-48.19	291.94	-3.51	-51.70
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951527	0	31	0.0	-74.05	277.95	-3.97	-78.02
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951528	0	28	-1.0	-51.93	265.13	-8.94	-60.87
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951529	0	28	-1.0	-52.93	263.70	-2.33	-55.26
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951530	0	37	0.0	-45.69	308.87	-1.47	-47.16
N[C@H](C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1=CC=CC=C1	REAL250004951531	0	31	-1.0	-52.66	288.62	-2.91	-55.57
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951532	0	37	0.0	-78.01	320.95	-2.41	-80.42
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951533	0	33	-1.0	-48.22	282.47	-3.65	-51.87
NC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCC1	REAL250004951534	0	31	-1.0	-49.90	272.94	-3.90	-53.80
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCC1	REAL250004951534	1	32	0.0	-52.71	277.62	-3.75	-56.46
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004951535	0	32	0.0	-79.75	294.74	-2.52	-82.27
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951536	0	34	0.0	-75.88	299.45	-3.19	-79.07
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=C1N	REAL250004951537	0	31	-1.0	-56.91	286.01	-1.86	-58.77
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=CC=C1N	REAL250004951538	0	31	-1.0	-57.96	285.90	-1.86	-59.82
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=C1	REAL250004951539	0	31	-1.0	-53.03	290.62	-2.04	-55.07
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004951540	0	31	-1.0	-53.08	290.62	-2.05	-55.13
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951541	0	35	0.0	-66.40	293.70	-2.03	-68.43
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004951542	0	30	0.0	-45.36	267.14	-2.69	-48.05
CC(N)(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250004951543	0	31	-1.0	-49.44	277.39	-3.56	-53.00
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250004951543	1	32	0.0	-49.25	279.73	-3.27	-52.52
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951544	0	33	-1.0	-52.25	287.29	-3.81	-56.06
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951544	1	34	0.0	-48.90	289.65	-3.45	-52.35
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC[NH2+]C1	REAL250004951545	0	29	0.0	-57.97	257.16	-3.51	-61.48
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC12CC[NH2+]CC2	REAL250004951546	0	36	0.0	-66.42	304.24	-1.46	-67.88
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951547	0	29	0.0	-68.70	272.37	-7.69	-76.39
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951547	1	28	-1.0	-48.54	269.07	-8.10	-56.64
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951548	0	34	0.0	-65.99	289.45	-4.87	-70.86
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951549	0	32	0.0	-44.82	289.27	-1.87	-46.69
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951550	0	35	0.0	-63.40	290.13	-3.27	-66.67
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951551	0	32	0.0	-55.16	289.14	-2.16	-57.32
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951552	0	31	-1.0	-48.27	288.42	-1.61	-49.88
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951553	0	31	0.0	-42.91	273.99	-2.86	-45.77
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951554	0	34	0.0	-55.20	295.55	-2.30	-57.50
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951555	0	29	0.0	-42.75	266.81	-2.66	-45.41
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1CCCC[NH2+]1	REAL250004951556	0	32	0.0	-43.48	276.80	-2.56	-46.04
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951557	0	31	-1.0	-48.76	296.57	-3.85	-52.61
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951557	1	32	0.0	-51.80	297.70	-3.54	-55.34
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951558	0	30	-1.0	-47.67	267.95	-4.14	-51.81
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951558	1	31	0.0	-48.28	268.17	-4.16	-52.44
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1CCC[NH2+]1	REAL250004951559	0	29	0.0	-45.75	258.29	-3.39	-49.14
N[C@@H](C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1=CC=CC=C1	REAL250004951560	0	31	-1.0	-50.35	287.88	-2.86	-53.21
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1CCCC[NH2+]1	REAL250004951561	0	32	0.0	-43.46	276.04	-2.50	-45.96
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951562	0	31	-1.0	-51.96	294.62	-3.87	-55.83
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951562	1	32	0.0	-51.36	298.48	-3.59	-54.95
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951563	0	30	-1.0	-48.45	266.70	-4.46	-52.91
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951563	1	31	0.0	-47.98	269.08	-3.83	-51.81
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951564	0	33	-1.0	-47.76	286.03	-3.49	-51.25
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951564	1	34	0.0	-48.43	287.87	-3.25	-51.68
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004951565	0	30	0.0	-72.60	269.75	-2.74	-75.34
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951566	0	32	0.0	-43.34	277.20	-2.49	-45.83
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951567	0	38	0.0	-70.20	316.13	-1.34	-71.54
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1C[NH2+]CCO1	REAL250004951568	0	30	0.0	-65.48	268.11	-3.95	-69.43
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CNCCO1	REAL250004951568	1	29	-1.0	-53.44	265.70	-5.36	-58.80
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951569	0	29	0.0	-68.88	262.03	-4.40	-73.28
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951570	0	38	0.0	-73.32	316.13	-1.33	-74.65
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951571	0	30	-1.0	-51.15	271.38	-4.34	-55.49
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951571	1	31	0.0	-48.19	274.47	-4.01	-52.20
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CSCN1	REAL250004951572	0	26	-1.0	-49.69	257.12	-4.76	-54.45
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CSC[NH2+]1	REAL250004951572	1	27	0.0	-42.35	257.71	-3.55	-45.90
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951573	0	31	-1.0	-48.68	285.51	-6.02	-54.70
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951573	1	32	0.0	-50.86	286.64	-5.71	-56.57
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951574	0	33	-1.0	-47.85	294.83	-3.52	-51.37
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951574	1	34	0.0	-48.11	295.96	-3.23	-51.34
NC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1=CC=CC=C1	REAL250004951575	0	31	-1.0	-50.30	287.88	-2.86	-53.16
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951576	0	35	0.0	-68.88	293.70	-2.04	-70.92
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC[NH2+]CC1	REAL250004951577	0	35	0.0	-56.78	289.77	-2.35	-59.13
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC[NH2+]C1	REAL250004951578	0	35	0.0	-47.99	289.74	-2.13	-50.12
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC[NH2+]C1	REAL250004951579	0	32	0.0	-59.16	276.58	-3.03	-62.19
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC[NH2+]C1	REAL250004951580	0	35	0.0	-52.54	291.95	-1.82	-54.36
NC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=CC=C1F	REAL250004951581	0	28	-1.0	-50.50	273.68	-2.53	-53.03
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951582	0	35	0.0	-79.27	296.66	-3.11	-82.38
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951583	0	35	0.0	-63.39	290.12	-3.27	-66.66
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951584	0	34	0.0	-45.27	287.21	-3.38	-48.65
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=N1	REAL250004951585	0	27	-1.0	-53.89	263.10	-3.55	-57.44
NC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC1	REAL250004951586	0	28	-1.0	-52.08	255.28	-4.46	-56.54
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC1	REAL250004951586	1	29	0.0	-52.15	258.17	-4.24	-56.39
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1COCCN1	REAL250004951587	0	29	-1.0	-49.36	264.97	-6.33	-55.69
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1COCC[NH2+]1	REAL250004951587	1	30	0.0	-43.22	267.96	-4.95	-48.17
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC[NH2+]1	REAL250004951588	0	32	0.0	-47.18	276.48	-2.77	-49.95
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951589	0	33	0.0	-44.23	285.07	-4.15	-48.38
O=C(CC1COCCN1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951589	1	32	-1.0	-52.98	284.51	-5.28	-58.26
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1COCCN1	REAL250004951590	0	29	-1.0	-49.69	264.91	-6.23	-55.92
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1COCC[NH2+]1	REAL250004951590	1	30	0.0	-43.44	267.18	-4.90	-48.34
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)S1	REAL250004951591	0	24	-1.0	-54.32	255.32	-4.53	-58.85
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951592	0	29	0.0	-64.95	268.76	-5.08	-70.03
NCC1=NC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=CS1	REAL250004951593	0	27	-1.0	-59.15	276.75	-6.00	-65.15
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=CS1	REAL250004951593	1	28	0.0	-81.95	280.22	-5.60	-87.55
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951594	0	34	0.0	-65.13	290.82	-3.59	-68.72
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951595	0	27	-1.0	-49.49	272.59	-4.28	-53.77
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951596	0	31	0.0	-67.40	274.43	-4.03	-71.43
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)SC(N)=N1	REAL250004951597	0	27	-1.0	-54.06	272.38	-3.91	-57.97
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC[NH2+]1	REAL250004951598	0	36	0.0	-46.84	306.43	-0.99	-47.83
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951599	0	32	-1.0	-61.56	292.06	-5.45	-67.01
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CCCCC[NH2+]1	REAL250004951600	0	35	0.0	-42.08	288.82	-2.14	-44.22
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951601	0	31	0.0	-44.62	267.38	-4.06	-48.68
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C(O)=C1	REAL250004951602	0	29	-1.0	-58.63	276.88	-4.07	-62.70
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)O1	REAL250004951603	0	29	0.0	-81.46	276.90	-4.38	-85.84
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)O1	REAL250004951603	1	28	-1.0	-54.32	273.43	-4.79	-59.11
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C12CCC(CC1)[NH2+]2	REAL250004951604	0	33	0.0	-47.37	282.57	-2.59	-49.96
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1(F)CC[NH2+]C1	REAL250004951605	0	29	0.0	-58.49	264.03	-3.56	-62.05
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951606	0	34	0.0	-63.23	289.01	-5.18	-68.41
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250004951607	0	32	0.0	-44.97	277.86	-2.95	-47.92
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951608	0	28	-1.0	-47.58	269.85	-2.22	-49.80
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951609	0	28	-1.0	-46.99	264.81	-6.85	-53.84
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1C[NH2+]CC12CC2	REAL250004951610	0	33	0.0	-62.96	288.76	-2.46	-65.42
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951611	0	27	-1.0	-46.16	264.18	-4.82	-50.98
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951612	0	34	0.0	-71.65	281.40	-3.54	-75.19
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC12CC[NH2+]C2	REAL250004951613	0	33	0.0	-59.81	290.00	-2.21	-62.02
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C[NH2+]C1	REAL250004951614	0	29	0.0	-57.76	259.71	-3.82	-61.58
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951615	0	29	0.0	-64.00	267.38	-5.34	-69.34
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951616	0	27	0.0	-46.63	262.57	-2.88	-49.51
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951616	1	26	-1.0	-50.89	259.60	-4.26	-55.15
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1([NH2+]C2CC2)CCC1	REAL250004951617	0	36	0.0	-48.92	304.16	-0.47	-49.39
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=N1	REAL250004951618	0	30	0.0	-71.20	284.30	-5.27	-76.47
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=N1	REAL250004951618	1	29	-1.0	-47.79	280.84	-5.67	-53.46
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951619	0	28	-1.0	-49.55	268.42	-3.69	-53.24
CN1N=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=C1N	REAL250004951620	0	28	-1.0	-60.78	271.62	-4.21	-64.99
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951621	0	31	-1.0	-55.49	284.24	-1.95	-57.44
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951622	0	36	0.0	-63.39	307.84	-3.82	-67.21
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951623	0	36	-1.0	-48.12	308.84	-3.13	-51.25
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951623	1	37	0.0	-49.67	308.68	-2.60	-52.27
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951624	0	34	0.0	-44.25	296.11	-1.94	-46.19
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC1	REAL250004951625	0	32	0.0	-49.37	275.35	-2.56	-51.93
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951626	0	31	0.0	-43.56	273.71	-2.88	-46.44
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951627	0	34	0.0	-43.27	295.21	-2.12	-45.39
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951628	0	32	0.0	-41.45	283.69	-2.15	-43.60
NC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1=CSC=N1	REAL250004951629	0	27	-1.0	-54.05	275.50	-5.95	-60.00
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951630	0	33	0.0	-72.18	287.98	-3.42	-75.60
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951631	0	35	0.0	-46.92	286.17	-1.95	-48.87
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)N=N1	REAL250004951632	0	31	0.0	-88.32	293.52	-6.09	-94.41
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951633	0	32	0.0	-67.26	278.24	-2.78	-70.04
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1C[NH2+]CCO1	REAL250004951634	0	30	0.0	-65.47	268.10	-3.95	-69.42
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1CNCCO1	REAL250004951634	1	29	-1.0	-53.21	264.93	-5.31	-58.52
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=N1	REAL250004951635	0	27	-1.0	-58.69	264.15	-3.66	-62.35
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC1	REAL250004951636	0	32	0.0	-47.65	276.92	-3.58	-51.23
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C[NH2+]CCO1	REAL250004951637	0	33	0.0	-49.88	282.11	-4.30	-54.18
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CNCCO1	REAL250004951637	1	32	-1.0	-49.30	279.02	-5.66	-54.96
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951638	0	31	-1.0	-47.85	283.96	-3.58	-51.43
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951638	1	32	0.0	-48.05	284.41	-3.22	-51.27
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951639	0	35	0.0	-69.59	300.36	-1.97	-71.56
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=N1	REAL250004951640	0	26	-1.0	-56.85	258.86	-5.51	-62.36
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951641	0	34	-1.0	-47.71	307.65	-2.96	-50.67
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951641	1	35	0.0	-47.98	308.78	-2.66	-50.64
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1C[NH2+]CCO1	REAL250004951642	0	30	0.0	-65.48	268.10	-3.95	-69.43
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1CNCCO1	REAL250004951642	1	29	-1.0	-53.36	264.91	-5.31	-58.67
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951643	0	37	0.0	-44.53	300.62	-2.89	-47.42
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCC1	REAL250004951644	0	35	0.0	-54.57	291.59	-2.37	-56.94
NC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CCC1	REAL250004951645	0	31	-1.0	-48.55	279.18	-3.84	-52.39
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CCC1	REAL250004951645	1	32	0.0	-48.89	280.87	-3.45	-52.34
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951646	0	31	0.0	-59.45	274.09	-2.99	-62.44
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951647	0	31	-1.0	-51.60	287.22	-1.94	-53.54
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951648	0	31	0.0	-45.08	270.83	-3.00	-48.08
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951649	0	29	0.0	-67.74	260.69	-4.38	-72.12
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCC[NH2+]1	REAL250004951650	0	35	0.0	-48.89	288.78	-1.97	-50.86
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951651	0	31	0.0	-65.56	268.64	-4.25	-69.81
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)N=C1	REAL250004951652	0	27	-1.0	-60.27	264.01	-4.51	-64.78
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951653	0	32	0.0	-47.84	286.19	-2.40	-50.24
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CCC[NH2+]CC1	REAL250004951654	0	35	0.0	-71.75	288.06	-2.35	-74.10
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951655	0	35	0.0	-44.10	298.12	-2.02	-46.12
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CCCC[NH2+]C1	REAL250004951656	0	35	0.0	-58.18	287.82	-2.29	-60.47
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=CC=N1	REAL250004951657	0	31	0.0	-71.30	289.30	-4.31	-75.61
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=CC=N1	REAL250004951657	1	30	-1.0	-51.04	285.84	-4.72	-55.76
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951658	0	34	0.0	-68.91	299.69	-2.09	-71.00
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)N=C1	REAL250004951659	0	30	-1.0	-58.98	284.12	-3.66	-62.64
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004951660	0	31	-1.0	-56.47	288.15	-1.71	-58.18
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951661	0	36	-1.0	-51.15	310.45	-3.04	-54.19
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951661	1	37	0.0	-48.27	313.54	-2.71	-50.98
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951662	0	35	0.0	-59.12	292.73	-3.24	-62.36
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC2CCC1[NH2+]C2	REAL250004951663	0	36	0.0	-42.73	292.70	-1.59	-44.32
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951664	0	37	0.0	-44.55	300.61	-2.89	-47.44
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951665	0	38	0.0	-43.74	317.90	-1.45	-45.19
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1CSCN1	REAL250004951666	0	26	-1.0	-45.42	254.49	-4.89	-50.31
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1CSC[NH2+]1	REAL250004951666	1	27	0.0	-42.36	257.01	-3.51	-45.87
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951667	0	32	0.0	-45.91	278.65	-2.81	-48.72
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951668	0	28	-1.0	-52.46	265.14	-8.94	-61.40
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951669	0	34	-1.0	-50.28	293.53	-3.26	-53.54
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951669	1	35	0.0	-52.75	297.46	-3.07	-55.82
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951670	0	37	-1.0	-53.78	304.88	-2.62	-56.40
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951670	1	38	0.0	-50.55	305.40	-2.34	-52.89
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1NOC2CCCC21	REAL250004951671	0	33	-1.0	-50.73	284.27	-3.54	-54.27
NC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CCOC1	REAL250004951672	0	32	-1.0	-50.97	282.57	-5.65	-56.62
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CCOC1	REAL250004951672	1	33	0.0	-55.83	280.81	-5.18	-61.01
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951673	0	37	0.0	-45.86	305.22	-2.75	-48.61
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951674	0	38	0.0	-60.77	316.97	-1.13	-61.90
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951675	0	30	-1.0	-47.79	285.40	-5.03	-52.82
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCC1	REAL250004951676	0	38	0.0	-66.49	313.79	-2.31	-68.80
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951677	0	30	0.0	-43.57	264.17	-6.13	-49.70
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1C2NCCOC21	REAL250004951678	0	30	-1.0	-51.73	264.62	-5.57	-57.30
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1C2[NH2+]CCOC21	REAL250004951678	1	31	0.0	-61.10	275.95	-4.43	-65.53
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951679	0	32	0.0	-44.72	285.01	-5.57	-50.29
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1C2CCC[NH2+]C21	REAL250004951680	0	33	0.0	-61.18	284.79	-2.02	-63.20
NC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250004951681	0	28	-1.0	-48.45	258.94	-4.14	-52.59
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250004951681	1	29	0.0	-51.45	260.53	-4.05	-55.50
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951682	0	34	-1.0	-53.15	288.95	-3.40	-56.55
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951682	1	35	0.0	-52.70	291.02	-3.07	-55.77
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1N	REAL250004951683	0	27	-1.0	-51.14	270.67	-4.29	-55.43
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951684	0	35	0.0	-56.24	290.77	-2.61	-58.85
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951685	0	31	0.0	-46.38	284.79	-5.83	-52.21
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951685	1	30	-1.0	-44.78	281.32	-6.22	-51.00
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951686	0	38	0.0	-62.62	301.06	-1.95	-64.57
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004951687	0	31	0.0	-79.04	288.99	-4.29	-83.33
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951688	0	27	-1.0	-45.92	265.80	-4.62	-50.54
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951689	0	38	0.0	-60.49	316.20	-1.08	-61.57
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951690	0	37	-1.0	-49.13	306.43	-2.88	-52.01
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951690	1	38	0.0	-52.79	315.37	-2.63	-55.42
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)(C1)CO2	REAL250004951691	0	34	0.0	-76.55	300.35	-5.01	-81.56
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951692	0	32	-1.0	-54.28	288.77	-5.52	-59.80
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951693	0	38	0.0	-63.35	303.84	-2.56	-65.91
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CCC1	REAL250004951694	0	38	0.0	-58.70	313.87	-2.07	-60.77
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951695	0	33	0.0	-76.02	288.75	-4.28	-80.30
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951696	0	31	0.0	-70.74	273.63	-4.25	-74.99
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1C[NH2+]CC12CCC2	REAL250004951697	0	36	0.0	-64.22	302.52	-2.03	-66.25
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951698	0	35	0.0	-61.84	300.35	-1.71	-63.55
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951699	0	29	0.0	-50.43	263.53	-2.84	-53.27
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951700	0	33	-1.0	-47.91	294.83	-3.52	-51.43
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951700	1	34	0.0	-48.28	296.74	-3.28	-51.56
NC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=CC=N1	REAL250004951701	0	27	-1.0	-52.15	263.49	-3.53	-55.68
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC[NH2+]1	REAL250004951702	0	38	0.0	-59.92	315.13	-1.49	-61.41
N[C@]1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC[C@H](O)C1	REAL250004951703	0	32	-1.0	-53.67	284.17	-7.30	-60.97
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC[C@H](O)C1	REAL250004951703	1	33	0.0	-50.83	285.95	-7.04	-57.87
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)[NH2+]C1	REAL250004951704	0	38	0.0	-42.28	311.55	-1.54	-43.82
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951705	0	31	-1.0	-48.10	275.49	-3.48	-51.58
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C12COC(C[NH2+]1)C2	REAL250004951706	0	31	0.0	-46.80	275.19	-4.96	-51.76
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C12COC(CN1)C2	REAL250004951706	1	30	-1.0	-50.80	271.13	-6.12	-56.92
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951707	0	32	0.0	-71.71	278.42	-3.74	-75.45
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=CC[NH2+]C1	REAL250004951708	0	27	0.0	-67.36	252.18	-3.65	-71.01
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951709	0	30	-1.0	-47.81	286.56	-3.23	-51.04
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=CCC[NH2+]C1	REAL250004951710	0	30	0.0	-66.68	268.12	-2.77	-69.45
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951711	0	28	-1.0	-47.49	265.11	-4.56	-52.05
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951711	1	29	0.0	-48.22	266.21	-4.23	-52.45
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951712	0	28	-1.0	-50.33	259.08	-8.03	-58.36
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951713	0	36	0.0	-82.02	296.85	-2.63	-84.65
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951714	0	28	-1.0	-50.33	259.08	-8.03	-58.36
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1CCC[NH2+]C1	REAL250004951715	0	32	0.0	-60.81	276.06	-2.81	-63.62
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)SC=C1	REAL250004951716	0	29	0.0	-49.98	279.71	-3.52	-53.50
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951717	0	33	0.0	-71.25	293.51	-3.01	-74.26
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004951718	0	36	0.0	-65.21	306.85	-1.49	-66.70
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C12CC(C[NH2+]1)CCC2	REAL250004951719	0	36	0.0	-45.06	292.27	-1.84	-46.90
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=CO1	REAL250004951720	0	29	0.0	-56.56	273.31	-4.44	-61.00
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=CO1	REAL250004951720	1	28	-1.0	-52.26	269.84	-4.85	-57.11
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004951721	0	36	0.0	-43.14	300.94	-1.59	-44.73
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951722	0	35	0.0	-62.73	296.76	-2.18	-64.91
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951723	0	38	0.0	-75.20	307.31	-2.62	-77.82
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951724	0	36	0.0	-42.17	309.35	-1.21	-43.38
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951725	0	29	-1.0	-48.44	274.71	-2.48	-50.92
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951726	0	32	-1.0	-49.59	289.30	-5.37	-54.96
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951727	0	35	0.0	-46.72	286.18	-1.95	-48.67
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951728	0	35	0.0	-62.23	296.76	-2.19	-64.42
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951729	0	29	0.0	-76.79	279.48	-4.18	-80.97
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250004951730	0	32	0.0	-44.98	277.87	-2.95	-47.93
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250004951731	0	32	0.0	-44.55	282.04	-3.15	-47.70
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951732	0	32	0.0	-45.15	284.65	-2.54	-47.69
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951733	0	38	0.0	-63.01	311.39	-1.76	-64.77
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C[NH2+]1	REAL250004951734	0	35	0.0	-46.48	291.61	-1.98	-48.46
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)OC=C1	REAL250004951735	0	29	0.0	-54.22	271.68	-4.51	-58.73
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)[NH2+]C1	REAL250004951736	0	35	0.0	-48.25	289.81	-2.17	-50.42
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951737	0	31	0.0	-55.02	289.94	-4.61	-59.63
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951737	1	30	-1.0	-48.11	285.88	-4.88	-52.99
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951738	0	33	-1.0	-49.18	281.47	-3.87	-53.05
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951738	1	34	0.0	-48.56	282.64	-3.59	-52.15
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC2(CCC2)C[NH2+]1	REAL250004951739	0	36	0.0	-44.19	305.80	-1.66	-45.85
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1(CF)CC[NH2+]C1	REAL250004951740	0	32	0.0	-47.13	282.29	-2.99	-50.12
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)[NH2+]C1	REAL250004951741	0	35	0.0	-48.28	289.81	-2.17	-50.45
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951742	0	32	0.0	-69.76	289.71	-5.37	-75.13
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1[NH2+]CCC12CC2	REAL250004951743	0	33	0.0	-46.68	286.69	-1.98	-48.66
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951744	0	38	0.0	-83.25	314.92	-2.35	-85.60
NC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCCCC1	REAL250004951745	0	37	-1.0	-49.69	297.90	-2.17	-51.86
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCCCC1	REAL250004951745	1	38	0.0	-51.70	298.62	-2.83	-54.53
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004951746	0	36	0.0	-46.90	296.84	-1.88	-48.78
NC1=CN(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)N=C1	REAL250004951747	0	28	-1.0	-56.24	271.38	-4.61	-60.85
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951748	0	33	0.0	-70.52	293.34	-3.04	-73.56
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951749	0	32	0.0	-68.64	285.39	-3.56	-72.20
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951750	0	35	0.0	-75.20	305.02	-2.84	-78.04
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951751	0	32	0.0	-72.49	282.10	-3.64	-76.13
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC1	REAL250004951752	0	32	0.0	-54.99	278.05	-3.87	-58.86
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951753	0	30	-1.0	-46.55	282.91	-4.92	-51.47
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC12CCC2	REAL250004951754	0	36	0.0	-56.96	313.75	-2.35	-59.31
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)[NH2+]1	REAL250004951755	0	35	0.0	-40.89	297.02	-1.81	-42.70
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951756	0	36	0.0	-45.08	292.85	-2.12	-47.20
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C12CC1CC[NH2+]CC2	REAL250004951757	0	36	0.0	-68.80	299.69	-1.49	-70.29
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC2(C1)CCC[NH2+]2	REAL250004951758	0	36	0.0	-65.40	300.78	-1.88	-67.28
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951759	0	34	0.0	-66.00	292.87	-3.22	-69.22
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951760	0	32	0.0	-65.90	283.36	-3.32	-69.22
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951761	0	31	0.0	-56.23	278.38	-2.83	-59.06
NC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCC2CC21	REAL250004951762	0	35	-1.0	-50.08	298.63	-2.69	-52.77
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCC2CC21	REAL250004951762	1	36	0.0	-50.99	296.41	-2.51	-53.50
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951763	0	35	0.0	-70.98	296.65	-3.12	-74.10
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951764	0	31	-1.0	-50.35	282.31	-5.88	-56.23
CC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC[NH2+]C1	REAL250004951765	0	35	0.0	-68.34	296.49	-2.29	-70.63
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951766	0	35	0.0	-44.81	298.30	-2.33	-47.14
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951767	0	35	0.0	-43.91	298.44	-2.23	-46.14
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCO1	REAL250004951768	0	33	0.0	-49.06	285.42	-4.95	-54.01
NC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC=CC1	REAL250004951769	0	29	-1.0	-49.75	266.25	-4.08	-53.83
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC=CC1	REAL250004951769	1	30	0.0	-50.50	268.79	-3.75	-54.25
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951770	0	28	0.0	-69.26	262.92	-4.72	-73.98
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951771	0	37	0.0	-59.23	306.03	-2.38	-61.61
CC(C)(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CCC[NH2+]1	REAL250004951772	0	38	0.0	-61.00	308.69	-1.53	-62.53
NC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CCCC1	REAL250004951773	0	34	-1.0	-51.92	291.29	-3.05	-54.97
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CCCC1	REAL250004951773	1	35	0.0	-52.51	290.54	-2.65	-55.16
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951774	0	37	-1.0	-52.10	318.77	-2.70	-54.80
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951774	1	38	0.0	-49.61	321.91	-2.40	-52.01
CC(N)(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C(F)(F)F	REAL250004951775	0	27	-1.0	-48.13	265.84	-4.90	-53.03
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=N1	REAL250004951776	0	28	-1.0	-60.30	269.42	-4.78	-65.08
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1[NH2+]CCC12CCC2	REAL250004951777	0	36	0.0	-47.41	301.10	-1.75	-49.16
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC[C@@H]([NH3+])C1	REAL250004951778	0	35	0.0	-69.91	296.94	-3.25	-73.16
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951779	0	34	-1.0	-52.02	305.41	-5.07	-57.09
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951779	1	35	0.0	-50.38	308.50	-4.74	-55.12
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951780	0	35	0.0	-43.98	298.46	-2.25	-46.23
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CO1	REAL250004951781	0	33	0.0	-69.44	291.02	-5.39	-74.83
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951782	0	32	0.0	-55.82	291.18	-2.27	-58.09
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951783	0	35	0.0	-68.71	293.70	-2.05	-70.76
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951784	0	36	-1.0	-52.88	300.38	-3.07	-55.95
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951784	1	37	0.0	-45.91	302.13	-2.79	-48.70
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951785	0	35	0.0	-71.29	296.64	-3.12	-74.41
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951786	0	31	-1.0	-48.81	290.46	-5.34	-54.15
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC1	REAL250004951787	0	38	0.0	-79.42	306.26	-2.67	-82.09
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951788	0	34	-1.0	-53.25	298.43	-1.88	-55.13
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004951789	0	31	0.0	-86.09	289.90	-4.38	-90.47
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=NO1	REAL250004951790	0	27	-1.0	-55.75	267.93	-5.55	-61.30
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=NO1	REAL250004951790	1	28	0.0	-85.55	271.39	-5.15	-90.70
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951791	0	32	0.0	-62.89	279.93	-3.86	-66.75
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951792	0	38	0.0	-54.14	313.25	-2.26	-56.40
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1(C2CC2)CC[NH2+]C1	REAL250004951793	0	36	0.0	-59.85	299.75	-1.46	-61.31
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951794	0	36	0.0	-47.38	288.55	-2.42	-49.80
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1[NH2+]CCC1C1CC1	REAL250004951795	0	36	0.0	-49.44	305.02	-1.42	-50.86
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951796	0	31	-1.0	-46.51	289.18	-3.76	-50.27
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)C[C@@H]12	REAL250004951797	0	30	0.0	-70.53	274.37	-3.70	-74.23
N#CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCNC1	REAL250004951798	0	32	-1.0	-48.41	290.02	-4.04	-52.45
N#CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC[NH2+]C1	REAL250004951798	1	33	0.0	-58.89	291.83	-2.86	-61.75
NOCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951799	0	28	-1.0	-51.73	266.19	-4.72	-56.45
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951800	0	37	0.0	-47.65	309.04	-2.77	-50.42
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)O1	REAL250004951801	0	33	0.0	-51.17	282.39	-3.40	-54.57
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)O1	REAL250004951801	1	32	-1.0	-49.12	279.31	-4.74	-53.86
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004951802	0	29	0.0	-71.15	276.42	-6.32	-77.47
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=NN1	REAL250004951802	1	29	0.0	-87.77	275.55	-6.25	-94.02
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1	REAL250004951802	1	28	-1.0	-49.31	272.95	-6.72	-56.03
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951803	0	35	0.0	-42.01	294.00	-1.75	-43.76
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004951804	0	36	0.0	-71.06	300.40	-1.96	-73.02
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951805	0	28	-1.0	-47.06	264.81	-6.85	-53.91
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951806	0	34	0.0	-45.87	287.21	-3.38	-49.25
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951807	0	34	0.0	-43.96	284.71	-3.29	-47.25
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951808	0	35	0.0	-41.41	293.98	-1.75	-43.16
CC12CC(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)(C1)[NH2+]C2	REAL250004951809	0	33	0.0	-48.18	289.48	-2.64	-50.82
NC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1=CC=NS1	REAL250004951810	0	27	-1.0	-48.66	274.82	-5.08	-53.74
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951811	0	37	0.0	-45.59	309.21	-2.62	-48.21
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951812	0	35	0.0	-68.86	293.70	-2.04	-70.90
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951813	0	28	-1.0	-53.76	260.10	-3.71	-57.47
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C[NH2+]C2	REAL250004951814	0	33	0.0	-64.07	288.82	-2.36	-66.43
CC(C)(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1=CC[NH2+]C1	REAL250004951815	0	36	0.0	-60.39	306.91	-1.90	-62.29
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC[NH2+]C1	REAL250004951816	0	38	0.0	-47.31	301.88	-0.92	-48.23
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1(C2CCC[NH2+]2)CC1	REAL250004951817	0	36	0.0	-64.41	304.53	-0.89	-65.30
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951818	0	33	0.0	-48.43	277.77	-5.39	-53.82
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951819	0	31	0.0	-45.32	270.56	-3.89	-49.21
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951820	0	31	0.0	-45.95	270.56	-3.89	-49.84
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951821	0	32	0.0	-54.01	278.05	-3.81	-57.82
CC(C)(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC[NH2+]C1	REAL250004951822	0	38	0.0	-70.61	308.34	-1.96	-72.57
NC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC=CCC1	REAL250004951823	0	35	-1.0	-53.12	300.12	-2.68	-55.80
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC=CCC1	REAL250004951823	1	36	0.0	-50.56	302.85	-2.03	-52.59
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)(C1)OC2	REAL250004951824	0	31	0.0	-77.23	279.52	-5.95	-83.18
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951825	0	31	-1.0	-49.15	295.26	-3.76	-52.91
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=C1F	REAL250004951826	0	28	-1.0	-59.91	271.85	-2.52	-62.43
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC2(C1)CC[NH2+]C2	REAL250004951827	0	36	0.0	-72.20	306.07	-1.68	-73.88
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)S1	REAL250004951828	0	27	-1.0	-52.39	277.19	-5.76	-58.15
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)S1	REAL250004951828	1	28	0.0	-79.12	280.66	-5.35	-84.47
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951829	0	32	0.0	-71.12	293.44	-4.40	-75.52
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951829	1	31	-1.0	-50.14	289.98	-4.81	-54.95
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951830	0	31	-1.0	-48.91	286.15	-5.81	-54.72
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951831	0	31	-1.0	-55.06	292.27	-4.62	-59.68
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951831	1	31	-1.0	-49.94	291.94	-4.63	-54.57
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951832	0	30	-1.0	-47.93	273.34	-4.30	-52.23
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951832	1	31	0.0	-48.34	275.24	-4.06	-52.40
CC1(CC(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC[NH2+]C1	REAL250004951833	0	35	0.0	-57.55	292.07	-2.40	-59.95
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951834	0	31	0.0	-71.87	278.80	-4.22	-76.09
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)=NO1	REAL250004951835	0	31	0.0	-88.98	292.90	-4.38	-93.36
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951836	0	32	0.0	-47.87	274.06	-2.18	-50.05
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951837	0	33	0.0	-61.03	283.97	-3.43	-64.46
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004951838	0	33	0.0	-73.96	283.85	-2.45	-76.41
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CO1	REAL250004951839	0	33	0.0	-70.02	289.23	-5.40	-75.42
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)C[C@H]12	REAL250004951840	0	36	0.0	-76.20	297.59	-2.49	-78.69
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=CC[NH2+]CCC1	REAL250004951841	0	33	0.0	-71.81	282.19	-2.07	-73.88
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC[NH2+]C12CCC2	REAL250004951842	0	36	0.0	-62.99	301.04	-1.92	-64.91
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC([NH3+])C1	REAL250004951843	0	32	0.0	-69.04	281.30	-3.89	-72.93
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951844	0	33	0.0	-72.22	290.30	-2.90	-75.12
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004951845	0	34	0.0	-48.52	288.58	-4.44	-52.96
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=COC2=C1CNC2	REAL250004951846	0	29	-1.0	-56.05	276.42	-4.68	-60.73
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1=COC2=C1C[NH2+]C2	REAL250004951846	1	30	0.0	-72.88	279.92	-3.17	-76.05
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)C21	REAL250004951847	0	36	0.0	-62.58	291.84	-2.40	-64.98
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951848	0	35	0.0	-57.47	292.84	-2.43	-59.90
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC1	REAL250004951849	0	35	0.0	-66.25	299.66	-3.31	-69.56
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC=CC1	REAL250004951850	0	33	0.0	-53.32	284.07	-2.50	-55.82
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC2CC1C[NH2+]C2	REAL250004951851	0	36	0.0	-40.13	284.40	-1.21	-41.34
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1CC[NH2+]C12CC2	REAL250004951852	0	33	0.0	-58.74	288.23	-2.38	-61.12
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951853	0	38	0.0	-61.79	314.82	-1.91	-63.70
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951854	0	32	0.0	-78.07	285.43	-3.64	-81.71
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250004951855	0	32	0.0	-71.67	287.76	-3.55	-75.22
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CN=CC=N3)C[C@H]12	REAL250004951856	0	30	0.0	-78.51	273.09	-3.67	-82.18
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C2	REAL250004951857	0	36	0.0	-55.89	298.96	-2.74	-58.63
O=C([N-]S(=O)(=O)C1=CN=CC=N1)C1C=CC[NH2+]C1	REAL250004951858	0	30	0.0	-61.37	267.55	-2.92	-64.29
NC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC(F)(F)C1	REAL250004951859	0	28	-1.0	-44.86	270.16	-4.34	-49.20
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951860	0	32	-1.0	-49.03	281.28	-5.25	-54.28
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250004951860	1	33	0.0	-42.81	284.48	-3.95	-46.76
O=C([N-]S(=O)(=O)C1=CN=CC=N1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004951861	0	33	0.0	-44.42	280.53	-2.34	-46.76
NC(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC2CC2C1	REAL250004951862	0	35	-1.0	-51.95	304.03	-2.39	-54.34
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC2CC2C1	REAL250004951862	1	36	0.0	-53.31	301.01	-1.93	-55.24
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C=N1	REAL250004951863	0	32	0.0	-83.97	298.51	-4.59	-88.56
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C[NH2+]1	REAL250004951864	0	32	0.0	-59.70	279.26	-2.91	-62.61
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951865	0	33	0.0	-66.53	305.91	0.74	-65.79
CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951866	0	29	-1.0	-45.54	280.66	-0.40	-45.94
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951866	1	30	0.0	-46.32	283.59	-0.01	-46.33
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951867	0	32	-1.0	-45.74	301.29	0.42	-45.32
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951867	1	33	0.0	-44.97	302.42	0.73	-44.24
NOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951868	0	27	-1.0	-50.68	273.19	0.23	-50.45
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951869	0	30	0.0	-43.76	284.60	1.27	-42.49
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(Cl)=C2)CC1	REAL250004951870	0	30	-1.0	-47.65	290.31	0.52	-47.13
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951871	0	33	0.0	-56.10	306.15	1.82	-54.28
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951872	0	33	0.0	-43.17	301.56	0.77	-42.40
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951873	0	29	-1.0	-48.55	280.36	-0.34	-48.89
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951873	1	30	0.0	-46.43	283.59	-0.01	-46.44
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951874	0	33	0.0	-42.57	301.48	1.80	-40.77
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951875	0	29	-1.0	-48.73	280.37	-0.33	-49.06
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951875	1	30	0.0	-46.57	283.97	-0.08	-46.65
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951876	0	33	0.0	-42.37	306.28	2.12	-40.25
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951877	0	33	0.0	-42.63	301.48	1.79	-40.84
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951878	0	33	0.0	-61.78	301.81	0.63	-61.15
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951879	0	33	0.0	-43.19	301.56	0.77	-42.42
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951880	0	33	0.0	-43.64	301.56	0.77	-42.87
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951881	0	32	-1.0	-49.07	299.34	0.40	-48.67
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951881	1	33	0.0	-45.23	302.42	0.73	-44.50
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951882	0	33	0.0	-42.62	301.48	1.80	-40.82
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951883	0	30	-1.0	-52.04	293.40	0.94	-51.10
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951884	0	30	-1.0	-52.00	293.40	0.94	-51.06
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951885	0	29	-1.0	-42.86	287.15	-0.26	-43.12
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(Cl)=C1	REAL250004951886	0	31	0.0	-63.70	294.76	0.70	-63.00
CC(C)C1=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=CC=C1	REAL250004951887	0	42	0.0	-70.20	339.74	1.56	-68.64
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004951888	0	40	0.0	-50.77	334.19	1.41	-49.36
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250004951889	0	42	0.0	-43.97	338.10	1.49	-42.48
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004951890	0	40	0.0	-59.64	330.97	1.55	-58.09
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004951891	0	40	0.0	-43.36	326.73	2.32	-41.04
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004951892	0	39	0.0	-68.21	326.06	0.90	-67.31
CC(C)C1=CC(S(=O)(=O)[N-]C(=O)C(C)N)=CC=C1	REAL250004951893	0	35	-1.0	-47.85	300.81	-0.24	-48.09
CC(C)C1=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=CC=C1	REAL250004951893	1	36	0.0	-47.43	303.72	0.15	-47.28
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C(C)C)=C1	REAL250004951894	0	41	-1.0	-48.12	337.59	1.53	-46.59
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250004951894	1	42	0.0	-46.32	338.66	1.84	-44.48
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004951895	0	42	0.0	-73.71	347.56	1.69	-72.02
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951896	0	38	-1.0	-48.21	321.44	0.59	-47.62
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951896	1	39	0.0	-46.09	322.57	0.89	-45.20
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)CON)=C1	REAL250004951897	0	33	-1.0	-52.36	293.34	0.52	-51.84
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951898	0	36	0.0	-44.64	304.75	1.44	-43.20
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250004951899	0	36	-1.0	-51.51	310.07	0.68	-50.83
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951900	0	39	0.0	-57.31	326.30	1.99	-55.32
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951901	0	39	0.0	-44.76	321.71	0.97	-43.79
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004951902	0	40	0.0	-59.65	327.78	2.10	-57.55
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951903	0	42	0.0	-41.14	343.60	2.81	-38.33
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004951904	0	40	0.0	-41.08	336.42	3.00	-38.08
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250004951905	0	35	-1.0	-47.90	300.81	-0.24	-48.14
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004951905	1	36	0.0	-47.55	304.12	0.08	-47.47
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951906	0	39	0.0	-43.55	321.63	1.94	-41.61
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=C1	REAL250004951907	0	41	-1.0	-51.49	335.59	1.50	-49.99
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250004951907	1	42	0.0	-46.31	338.69	1.82	-44.49
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004951908	0	40	0.0	-44.28	327.92	2.27	-42.01
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250004951909	0	35	-1.0	-47.85	300.81	-0.24	-48.09
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004951909	1	36	0.0	-47.43	303.75	0.15	-47.28
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=C1	REAL250004951910	0	41	-1.0	-52.38	334.33	1.18	-51.20
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250004951910	1	42	0.0	-46.43	338.68	1.83	-44.60
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951911	0	39	0.0	-43.07	326.43	2.29	-40.78
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004951912	0	40	0.0	-67.95	330.92	1.32	-66.63
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951913	0	41	-1.0	-51.64	340.99	1.33	-50.31
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951913	1	42	0.0	-46.55	344.07	1.66	-44.89
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951914	0	39	0.0	-43.54	321.64	1.95	-41.59
CC(C)C1=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=CC=C1	REAL250004951915	0	39	0.0	-63.33	321.97	0.80	-62.53
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004951916	0	39	0.0	-44.99	321.71	0.97	-44.02
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004951917	0	39	0.0	-44.80	321.71	0.97	-43.83
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250004951918	0	39	-1.0	-50.02	326.35	1.16	-48.86
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004951918	1	40	0.0	-51.19	327.78	1.43	-49.76
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951919	0	42	0.0	-66.34	344.03	1.64	-64.70
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004951920	0	42	0.0	-42.37	336.98	1.60	-40.77
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951921	0	38	-1.0	-48.20	321.44	0.59	-47.61
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951921	1	39	0.0	-46.02	322.58	0.89	-45.13
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004951922	0	40	0.0	-56.18	329.32	1.84	-54.34
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951923	0	38	0.0	-44.94	332.18	2.79	-42.15
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951923	1	37	-1.0	-51.41	329.20	1.41	-50.00
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951924	0	42	0.0	-41.75	343.30	2.78	-38.97
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951925	0	42	0.0	-58.26	343.68	2.67	-55.59
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951926	0	42	0.0	-44.61	337.90	2.64	-41.97
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004951927	0	40	0.0	-66.56	330.30	1.29	-65.27
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250004951928	0	42	0.0	-64.51	338.24	1.41	-63.10
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1	REAL250004951929	0	39	-1.0	-48.86	328.54	1.53	-47.33
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004951929	1	40	0.0	-49.22	330.08	1.63	-47.59
CC(C)C1=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=CC=C1	REAL250004951930	0	42	0.0	-69.96	343.22	1.42	-68.54
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951931	0	39	0.0	-43.54	321.63	1.95	-41.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C(C)C)=C2)CC1	REAL250004951932	0	40	0.0	-48.86	332.37	2.88	-45.98
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004951933	0	38	0.0	-66.74	321.77	2.03	-64.71
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951934	0	39	-1.0	-47.98	334.76	1.11	-46.87
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951934	1	40	0.0	-46.06	335.81	1.43	-44.63
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951935	0	42	0.0	-54.97	347.98	2.84	-52.13
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1	REAL250004951936	0	36	-1.0	-52.36	314.25	1.21	-51.15
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1	REAL250004951937	0	36	-1.0	-53.84	313.55	1.22	-52.62
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951938	0	42	0.0	-44.03	340.16	1.77	-42.26
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951939	0	42	0.0	-43.81	340.16	1.77	-42.04
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250004951940	0	35	-1.0	-44.64	307.30	-0.10	-44.74
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951941	0	41	-1.0	-48.34	342.94	1.36	-46.98
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(C)C)=C1	REAL250004951941	1	42	0.0	-46.35	344.07	1.66	-44.69
CC(C)C1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004951942	0	37	0.0	-64.89	314.92	0.86	-64.03
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)CC1	REAL250004951943	0	34	0.0	-49.32	300.02	-1.84	-51.16
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951944	0	34	0.0	-57.65	296.78	-1.71	-59.36
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1CCC[NH2+]1	REAL250004951945	0	34	0.0	-41.93	292.55	-0.94	-42.87
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951946	0	33	0.0	-65.57	291.89	-2.36	-67.93
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951947	0	29	-1.0	-44.23	266.64	-3.50	-47.73
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951947	1	30	0.0	-46.13	269.95	-3.18	-49.31
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951948	0	32	-1.0	-44.46	287.27	-2.67	-47.13
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951948	1	33	0.0	-44.97	288.40	-2.37	-47.34
NOCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951949	0	27	-1.0	-48.68	259.17	-2.74	-51.42
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951950	0	30	0.0	-43.32	270.58	-1.82	-45.14
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)CC1	REAL250004951951	0	30	-1.0	-47.43	275.89	-2.58	-50.01
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951952	0	33	0.0	-55.22	292.13	-1.27	-56.49
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951953	0	33	0.0	-43.22	287.54	-2.29	-45.51
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1CC[NH2+]C1	REAL250004951954	0	34	0.0	-57.78	293.60	-1.16	-58.94
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951955	0	34	0.0	-39.84	302.25	-0.26	-40.10
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951956	0	29	-1.0	-44.28	266.63	-3.50	-47.78
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951956	1	30	0.0	-46.18	269.94	-3.18	-49.36
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951957	0	33	0.0	-42.16	287.45	-1.31	-43.47
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)[C@@H]1CCC[NH2+]1	REAL250004951958	0	34	0.0	-43.26	293.72	-0.99	-44.25
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951959	0	29	-1.0	-44.19	266.64	-3.50	-47.69
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951959	1	30	0.0	-46.56	269.95	-3.18	-49.74
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951960	0	33	0.0	-41.84	292.26	-0.97	-42.81
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)C1	REAL250004951961	0	34	0.0	-65.41	296.76	-1.94	-67.35
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951962	0	33	0.0	-42.09	287.46	-1.31	-43.40
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951963	0	33	0.0	-60.91	287.78	-2.46	-63.37
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951964	0	33	0.0	-43.92	287.54	-2.29	-46.21
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951965	0	33	0.0	-43.19	287.54	-2.29	-45.48
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)CCC1	REAL250004951966	0	33	-1.0	-46.24	292.17	-2.10	-48.34
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)CCC1	REAL250004951966	1	34	0.0	-48.88	294.12	-1.82	-50.70
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951967	0	32	-1.0	-47.67	285.30	-2.70	-50.37
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951967	1	33	0.0	-44.53	288.39	-2.37	-46.90
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)C[NH2+]C1	REAL250004951968	0	34	0.0	-55.07	295.13	-1.42	-56.49
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951969	0	32	0.0	-43.78	298.01	-0.47	-44.25
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951969	1	31	-1.0	-47.69	295.03	-1.85	-49.54
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)C1	REAL250004951970	0	34	0.0	-64.91	296.12	-1.97	-66.88
NC(C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1CC1	REAL250004951971	0	33	-1.0	-45.33	298.15	-1.96	-47.29
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1CC1	REAL250004951971	1	34	0.0	-44.95	299.08	-1.48	-46.43
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951972	0	33	0.0	-42.08	287.46	-1.31	-43.39
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCOC3=C2)CC1	REAL250004951973	0	34	0.0	-48.32	300.36	-0.83	-49.15
O=C([N-]S(=O)(=O)C1=CC=C2OCOC2=C1)C1=CC[NH2+]C1	REAL250004951974	0	32	0.0	-63.88	287.60	-1.23	-65.11
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951975	0	33	-1.0	-47.48	298.56	-2.17	-49.65
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951975	1	34	0.0	-42.76	302.72	-1.85	-44.61
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951976	0	30	-1.0	-49.89	279.38	-2.04	-51.93
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951977	0	30	-1.0	-48.53	280.07	-2.04	-50.57
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951978	0	29	-1.0	-43.13	272.59	-3.36	-46.49
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCOC2=C1	REAL250004951979	0	31	0.0	-62.71	280.74	-2.40	-65.11
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951980	0	37	0.0	-74.09	313.25	-0.39	-74.48
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C23)CC1	REAL250004951981	0	35	0.0	-54.04	307.72	-0.56	-54.60
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951982	0	37	0.0	-66.35	311.59	-0.52	-66.87
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004951983	0	35	0.0	-63.51	304.47	-0.40	-63.91
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1CCC[NH2+]1	REAL250004951984	0	35	0.0	-46.53	300.25	0.38	-46.15
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951985	0	34	0.0	-72.01	299.58	-1.04	-73.05
CC(N)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951986	0	30	-1.0	-55.10	274.03	-2.13	-57.23
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951986	1	31	0.0	-51.08	277.64	-1.86	-52.94
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951987	0	36	-1.0	-55.86	309.11	-0.44	-56.30
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951987	1	37	0.0	-49.54	312.21	-0.11	-49.65
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951988	0	37	0.0	-77.74	321.07	-0.25	-77.99
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951989	0	33	-1.0	-56.16	293.00	-1.38	-57.54
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951989	1	34	0.0	-49.16	296.09	-1.05	-50.21
NOCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951990	0	28	-1.0	-57.15	266.86	-1.42	-58.57
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951991	0	31	0.0	-47.85	278.26	-0.50	-48.35
NC1(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C23)CC1	REAL250004951992	0	31	-1.0	-53.90	283.97	-1.26	-55.16
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951993	0	34	0.0	-60.91	299.82	0.04	-60.87
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951994	0	34	0.0	-48.81	295.23	-0.97	-49.78
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1CC[NH2+]C1	REAL250004951995	0	35	0.0	-60.49	300.28	0.21	-60.28
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004951996	0	37	0.0	-44.41	317.12	0.85	-43.56
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951997	0	35	0.0	-44.36	309.93	1.06	-43.30
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951998	0	30	-1.0	-52.31	274.33	-2.18	-54.49
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004951998	1	31	0.0	-50.65	277.25	-1.80	-52.45
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004951999	0	34	0.0	-46.83	295.15	-0.00	-46.83
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952000	0	36	-1.0	-55.43	309.11	-0.44	-55.87
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952000	1	37	0.0	-50.24	311.30	-0.44	-50.68
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)[C@@H]1CCC[NH2+]1	REAL250004952001	0	35	0.0	-47.39	301.43	0.32	-47.07
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952002	0	30	-1.0	-55.36	274.04	-2.12	-57.48
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952002	1	31	0.0	-50.62	277.25	-1.80	-52.42
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952003	0	36	-1.0	-53.28	309.81	-0.74	-54.02
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952003	1	37	0.0	-49.34	312.20	-0.11	-49.45
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952004	0	34	0.0	-46.34	299.95	0.35	-45.99
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C23)C1	REAL250004952005	0	35	0.0	-72.16	304.39	-0.62	-72.78
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952006	0	36	-1.0	-56.07	314.50	-0.62	-56.69
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952006	1	37	0.0	-49.62	317.59	-0.29	-49.91
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004952007	0	34	0.0	-46.84	295.14	0.01	-46.83
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952008	0	34	0.0	-66.74	295.47	-1.15	-67.89
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952009	0	34	0.0	-48.05	295.23	-0.97	-49.02
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952010	0	34	0.0	-48.81	295.23	-0.97	-49.78
NC1(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C23)CCC1	REAL250004952011	0	34	-1.0	-54.01	299.86	-0.79	-54.80
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C23)CCC1	REAL250004952011	1	35	0.0	-52.22	301.81	-0.51	-52.73
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952012	0	35	0.0	-68.31	311.88	-1.36	-69.67
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952013	0	37	0.0	-70.23	317.55	-0.31	-70.54
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952014	0	37	0.0	-64.75	310.14	-0.66	-65.41
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952015	0	33	-1.0	-52.62	294.96	-1.36	-53.98
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952015	1	34	0.0	-49.51	296.09	-1.05	-50.56
COCC(N)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952016	0	34	-1.0	-51.92	307.93	-3.13	-55.05
CC1(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C32)C[NH2+]C1	REAL250004952017	0	35	0.0	-59.77	302.83	-0.10	-59.87
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952018	0	35	0.0	-66.55	310.51	-1.62	-68.17
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952019	0	33	0.0	-48.13	305.70	0.84	-47.29
C#CCNCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952019	1	32	-1.0	-56.14	302.72	-0.54	-56.68
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004952020	0	37	0.0	-45.04	316.83	0.84	-44.20
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004952021	0	37	0.0	-61.85	317.21	0.73	-61.12
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004952022	0	37	0.0	-47.88	311.40	0.70	-47.18
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C23)C1	REAL250004952023	0	35	0.0	-70.90	303.82	-0.65	-71.55
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952024	0	37	0.0	-67.94	311.76	-0.53	-68.47
NC(C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21)C1CC1	REAL250004952025	0	34	-1.0	-53.38	302.06	-0.42	-53.80
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21)C1CC1	REAL250004952025	1	35	0.0	-52.45	303.64	-0.33	-52.78
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952026	0	37	0.0	-73.81	316.75	-0.53	-74.34
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004952027	0	34	0.0	-46.80	295.15	0.01	-46.79
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CNC3=CC=CC=C32)CC1	REAL250004952028	0	35	0.0	-51.14	305.88	0.93	-50.21
O=C([N-]S(=O)(=O)C1=CNC2=CC=CC=C12)C1=CC[NH2+]C1	REAL250004952029	0	33	0.0	-69.77	295.29	0.10	-69.67
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004952030	0	34	-1.0	-55.81	307.27	-0.86	-56.67
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004952030	1	35	0.0	-49.57	309.33	-0.51	-50.08
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004952031	0	34	-1.0	-54.73	302.20	-4.30	-59.03
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C21	REAL250004952032	0	34	-1.0	-54.73	302.20	-4.30	-59.03
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952033	0	37	0.0	-58.60	321.50	0.89	-57.71
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952034	0	34	0.0	-72.67	306.04	-1.00	-73.67
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952035	0	31	-1.0	-58.35	287.07	-0.72	-59.07
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952036	0	31	-1.0	-58.14	287.07	-0.72	-58.86
NOCCCC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952037	0	34	-1.0	-57.06	309.31	-1.00	-58.06
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952038	0	34	-1.0	-51.94	307.93	-3.13	-55.07
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952039	0	34	-1.0	-58.61	303.22	0.02	-58.59
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952040	0	37	0.0	-47.07	313.68	-0.17	-47.24
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952041	0	37	0.0	-47.93	313.68	-0.17	-48.10
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952042	0	30	-1.0	-49.21	280.81	-2.04	-51.25
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952043	0	36	-1.0	-52.86	316.46	-0.58	-53.44
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952043	1	37	0.0	-49.88	317.59	-0.29	-50.17
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CNC2=CC=CC=C12	REAL250004952044	0	32	0.0	-68.31	288.43	-1.08	-69.39
CN1C=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C2=CC=CC=C21	REAL250004952045	0	37	0.0	-73.54	322.02	0.68	-72.86
CC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952046	0	33	-1.0	-57.12	296.49	-0.40	-57.52
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952046	1	34	0.0	-51.85	299.70	-0.08	-51.93
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952047	0	36	-1.0	-54.49	317.40	0.36	-54.13
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952047	1	37	0.0	-50.33	318.53	0.67	-49.66
CN1C=C(S(=O)(=O)[N-]C(=O)CON)C2=CC=CC=C21	REAL250004952048	0	31	-1.0	-58.64	289.31	0.30	-58.34
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952049	0	34	0.0	-49.10	300.71	1.22	-47.88
CN1C=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C2=CC=CC=C21	REAL250004952050	0	34	-1.0	-55.69	306.42	0.46	-55.23
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952051	0	37	0.0	-62.25	322.27	1.76	-60.49
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952052	0	37	0.0	-50.14	317.68	0.75	-49.39
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952053	0	33	-1.0	-57.39	296.78	-0.46	-57.85
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952053	1	34	0.0	-51.84	299.70	-0.08	-51.92
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952054	0	37	0.0	-48.03	317.59	1.72	-46.31
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952055	0	33	-1.0	-57.12	296.48	-0.40	-57.52
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952055	1	34	0.0	-51.95	300.08	-0.14	-52.09
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952056	0	37	0.0	-47.55	322.39	2.07	-45.48
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952057	0	37	0.0	-48.01	317.59	1.72	-46.29
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952058	0	37	0.0	-68.13	317.92	0.57	-67.56
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952059	0	37	0.0	-49.33	317.67	0.75	-48.58
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952060	0	37	0.0	-50.15	317.68	0.75	-49.40
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952061	0	36	-1.0	-57.83	315.45	0.34	-57.49
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952061	1	37	0.0	-50.71	318.53	0.67	-50.04
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952062	0	37	0.0	-48.01	317.59	1.73	-46.28
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952063	0	34	-1.0	-58.54	310.21	0.99	-57.55
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CN(C)C2=CC=CC=C12	REAL250004952064	0	34	-1.0	-59.91	309.51	1.00	-58.91
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C2=CC=CC=C21	REAL250004952065	0	33	-1.0	-50.89	303.26	-0.32	-51.21
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C2=CC=CC=C21	REAL250004952066	0	35	0.0	-69.75	310.87	0.64	-69.11
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952067	0	38	0.0	-46.48	314.85	0.72	-45.76
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C12CC(C1)C[NH2+]2	REAL250004952068	0	36	0.0	-52.37	305.14	0.13	-52.24
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952069	0	37	-1.0	-52.60	321.56	-0.57	-53.17
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952069	1	38	0.0	-50.66	324.64	-0.24	-50.90
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952070	0	38	0.0	-62.09	310.70	0.28	-61.81
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952071	0	37	0.0	-73.09	307.50	-0.90	-73.99
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004952072	0	35	0.0	-54.88	301.96	-1.07	-55.95
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952073	0	37	0.0	-66.21	302.20	-1.13	-67.34
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004952074	0	36	0.0	-82.56	309.63	-0.53	-83.09
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952075	0	38	0.0	-50.83	316.60	-0.05	-50.88
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004952076	0	38	0.0	-65.92	320.14	0.67	-65.25
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004952077	0	38	0.0	-67.12	320.50	-0.26	-67.38
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004952078	0	38	0.0	-75.98	319.86	-0.36	-76.34
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952079	0	38	0.0	-43.06	310.56	-0.34	-43.40
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952080	0	35	0.0	-63.01	298.71	-0.91	-63.92
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004952081	0	36	0.0	-49.48	304.12	0.64	-48.84
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004952082	0	36	0.0	-46.02	297.38	0.41	-45.61
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CCC[NH2+]1	REAL250004952083	0	35	0.0	-47.72	294.62	-0.12	-47.84
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC[NH2+]CC1	REAL250004952084	0	38	0.0	-69.82	313.41	0.45	-69.37
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952085	0	34	0.0	-70.95	293.82	-1.55	-72.50
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CCC[NH2+]C1	REAL250004952086	0	38	0.0	-64.95	313.28	0.43	-64.52
CC(N)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952087	0	30	-1.0	-51.90	268.27	-2.64	-54.54
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952087	1	31	0.0	-51.71	271.88	-2.37	-54.08
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952088	0	36	-1.0	-53.42	302.49	-1.26	-54.68
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952088	1	37	0.0	-50.93	305.14	-0.96	-51.89
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952089	0	37	0.0	-75.98	315.32	-0.76	-76.74
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952090	0	33	-1.0	-52.58	287.25	-1.89	-54.47
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952090	1	34	0.0	-50.10	290.34	-1.56	-51.66
NOCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952091	0	28	-1.0	-53.61	261.10	-1.94	-55.55
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952092	0	31	0.0	-48.38	272.51	-1.02	-49.40
NC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCCC1	REAL250004952093	0	37	-1.0	-51.49	310.31	-0.69	-52.18
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCCC1	REAL250004952093	1	38	0.0	-55.97	314.36	-0.49	-56.46
NC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004952094	0	31	-1.0	-51.75	278.36	-1.77	-53.52
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952095	0	34	0.0	-60.56	294.06	-0.47	-61.03
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004952096	0	36	0.0	-47.40	304.50	0.52	-46.88
CC(N)(C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004952097	0	37	-1.0	-50.43	314.73	-0.25	-50.68
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004952097	1	38	0.0	-51.30	316.32	-0.01	-51.31
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952098	0	34	0.0	-48.34	289.47	-1.49	-49.83
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC[NH2+]C1	REAL250004952099	0	35	0.0	-60.38	294.54	-0.32	-60.70
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952100	0	38	0.0	-47.73	326.01	1.40	-46.33
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952101	0	38	0.0	-57.82	325.88	1.10	-56.72
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952102	0	37	0.0	-44.81	311.36	0.35	-44.46
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952103	0	35	0.0	-44.84	304.18	0.55	-44.29
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952104	0	30	-1.0	-49.07	268.57	-2.70	-51.77
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952104	1	31	0.0	-51.33	271.49	-2.31	-53.64
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@H]1CCCC[NH2+]1	REAL250004952105	0	38	0.0	-45.44	313.39	0.71	-44.73
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952106	0	34	0.0	-48.07	289.54	-0.51	-48.58
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952107	0	36	-1.0	-49.24	305.32	-0.93	-50.17
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952107	1	37	0.0	-51.21	305.69	-0.94	-52.15
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@@H]1CCC[NH2+]1	REAL250004952108	0	35	0.0	-47.72	295.66	-0.19	-47.91
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@@H]1CCCC[NH2+]1	REAL250004952109	0	38	0.0	-46.33	313.53	0.71	-45.62
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952110	0	30	-1.0	-53.01	268.43	-2.62	-55.63
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952110	1	31	0.0	-51.26	271.88	-2.37	-53.63
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952111	0	36	-1.0	-52.31	303.35	-0.96	-53.27
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952111	1	37	0.0	-50.55	306.45	-0.64	-51.19
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004952112	0	36	0.0	-74.35	307.12	0.47	-73.88
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952113	0	38	0.0	-44.81	314.56	0.71	-44.10
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952114	0	34	0.0	-46.86	294.19	-0.16	-47.02
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004952115	0	35	0.0	-70.41	298.63	-1.14	-71.55
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952116	0	36	-1.0	-52.69	308.75	-1.13	-53.82
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952116	1	37	0.0	-50.01	311.83	-0.80	-50.81
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952117	0	34	0.0	-47.21	289.39	-0.50	-47.71
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952118	0	34	0.0	-66.45	289.71	-1.66	-68.11
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC[NH2+]C1	REAL250004952119	0	38	0.0	-54.31	314.50	0.23	-54.08
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952120	0	34	0.0	-49.24	289.48	-1.49	-50.73
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952121	0	34	0.0	-48.35	289.47	-1.49	-49.84
NC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCC1	REAL250004952122	0	34	-1.0	-53.36	292.64	-1.26	-54.62
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCC1	REAL250004952122	1	35	0.0	-52.84	296.06	-1.02	-53.86
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCC[NH2+]1	REAL250004952123	0	38	0.0	-48.23	313.85	0.44	-47.79
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952124	0	35	0.0	-66.67	306.12	-1.87	-68.54
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952125	0	37	0.0	-68.83	311.79	-0.82	-69.65
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952126	0	37	0.0	-45.91	304.74	-0.85	-46.76
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952127	0	33	-1.0	-52.61	287.25	-1.89	-54.50
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952127	1	34	0.0	-50.54	290.48	-1.56	-52.10
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004952128	0	38	0.0	-46.39	315.23	0.26	-46.13
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952129	0	34	-1.0	-50.64	301.66	-3.57	-54.21
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C[NH2+]C1	REAL250004952130	0	35	0.0	-60.14	297.08	-0.61	-60.75
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952131	0	35	0.0	-65.47	304.75	-2.13	-67.60
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952132	0	33	0.0	-48.72	299.94	0.33	-48.39
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952132	1	32	-1.0	-52.56	296.96	-1.05	-53.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCC1	REAL250004952133	0	38	0.0	-52.15	312.09	0.71	-51.44
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952134	0	37	0.0	-45.50	311.07	0.33	-45.17
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952135	0	38	0.0	-43.38	321.06	1.05	-42.33
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952136	0	38	0.0	-69.88	314.99	0.49	-69.39
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCC1	REAL250004952137	0	38	0.0	-49.69	314.29	-0.37	-50.06
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952138	0	37	-1.0	-52.64	320.31	-0.39	-53.03
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952138	1	38	0.0	-50.58	321.77	-0.01	-50.59
NC(C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CCC1	REAL250004952139	0	37	-1.0	-49.87	315.49	-0.59	-50.46
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CCC1	REAL250004952139	1	38	0.0	-51.64	318.24	-0.24	-51.88
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952140	0	37	0.0	-61.51	311.46	0.21	-61.30
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952141	0	37	0.0	-46.60	308.19	0.21	-46.39
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004952142	0	35	0.0	-70.38	298.06	-1.17	-71.55
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952143	0	37	0.0	-67.70	306.00	-1.04	-68.74
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952144	0	38	0.0	-49.95	310.44	0.52	-49.43
NC(C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004952145	0	34	-1.0	-49.98	296.31	-0.93	-50.91
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004952145	1	35	0.0	-49.96	301.02	-0.68	-50.64
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952146	0	37	0.0	-72.81	310.99	-1.04	-73.85
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952147	0	34	0.0	-47.25	289.39	-0.51	-47.76
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004952148	0	35	0.0	-51.70	300.12	0.42	-51.28
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004952149	0	37	-1.0	-49.59	312.09	-0.22	-49.81
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004952150	0	38	0.0	-72.55	315.01	-0.54	-73.09
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CC[NH2+]C1	REAL250004952151	0	33	0.0	-69.27	289.54	-0.44	-69.71
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1=CCC[NH2+]C1	REAL250004952152	0	36	0.0	-68.82	304.87	0.50	-68.32
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952153	0	34	-1.0	-52.44	300.49	-1.36	-53.80
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952153	1	35	0.0	-47.80	304.65	-1.04	-48.84
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN21	REAL250004952154	0	34	-1.0	-55.39	294.50	-4.88	-60.27
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN21	REAL250004952155	0	34	-1.0	-55.39	294.50	-4.88	-60.27
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)[C@H]1CCC[NH2+]C1	REAL250004952156	0	38	0.0	-64.84	313.42	0.44	-64.40
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004952157	0	38	0.0	-46.61	319.42	0.06	-46.55
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12)C1CC1	REAL250004952158	0	38	0.0	-47.53	319.41	0.06	-47.47
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN21	REAL250004952159	0	38	0.0	-70.47	322.75	-0.36	-70.83
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C1	REAL250004952160	0	38	0.0	-79.17	319.90	-0.41	-79.58
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CCC1	REAL250004952161	0	38	0.0	-58.13	314.79	-0.60	-58.73
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC1	REAL250004952162	0	38	0.0	-68.32	320.73	-0.11	-68.43
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952163	0	37	0.0	-58.20	315.74	0.38	-57.82
NC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC=CC1	REAL250004952164	0	35	-1.0	-52.27	303.00	-0.81	-53.08
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC=CC1	REAL250004952164	1	36	0.0	-54.33	306.43	-0.55	-54.88
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952165	0	34	0.0	-71.75	300.29	-1.51	-73.26
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952166	0	38	0.0	-57.83	328.54	0.94	-56.89
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952167	0	31	-1.0	-53.41	282.01	-1.25	-54.66
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952168	0	38	0.0	-63.59	316.54	-0.59	-64.18
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN=C4CCCN34)C[C@@H]12	REAL250004952169	0	36	0.0	-73.60	310.92	-0.44	-74.04
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952170	0	31	-1.0	-54.81	281.31	-1.23	-56.04
NOCCCC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952171	0	34	-1.0	-53.63	303.55	-1.51	-55.14
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952172	0	34	-1.0	-50.29	301.66	-3.57	-53.86
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952173	0	34	-1.0	-54.98	297.47	-0.50	-55.48
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952174	0	37	0.0	-48.28	307.93	-0.68	-48.96
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952175	0	37	0.0	-47.33	307.92	-0.68	-48.01
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952176	0	38	0.0	-57.25	315.55	-0.57	-57.82
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952177	0	30	-1.0	-47.75	274.52	-2.56	-50.31
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952178	0	36	-1.0	-52.56	308.74	-1.13	-53.69
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952178	1	37	0.0	-50.03	311.83	-0.80	-50.83
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952179	0	38	0.0	-50.32	312.28	0.03	-50.29
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2CCCN12	REAL250004952180	0	32	0.0	-68.25	282.68	-1.59	-69.84
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)CC([NH3+])C1	REAL250004952181	0	38	0.0	-71.55	318.04	-0.61	-72.16
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CN=C4CCCN34)C[C@H]12	REAL250004952182	0	36	0.0	-79.85	309.68	-0.41	-80.26
O=C([N-]S(=O)(=O)C1=CN=C2CCCN12)C1C=CC[NH2+]C1	REAL250004952183	0	36	0.0	-63.68	304.92	0.29	-63.39
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=C3CCCN23)C[NH2+]1	REAL250004952184	0	38	0.0	-62.21	316.00	0.35	-61.86
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004952185	0	33	-1.0	-54.62	296.59	-2.40	-57.02
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004952185	1	34	0.0	-51.90	299.90	-2.08	-53.98
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004952186	0	34	0.0	-48.55	300.52	-0.72	-49.27
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004952187	0	33	-1.0	-51.53	296.57	-2.41	-53.94
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004952187	1	34	0.0	-50.91	299.89	-2.08	-52.99
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004952188	0	33	-1.0	-54.30	296.27	-2.35	-56.65
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004952188	1	34	0.0	-51.64	299.88	-2.09	-53.73
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952189	0	35	-1.0	-69.89	300.98	-2.29	-72.18
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952189	1	36	0.0	-62.31	303.75	-1.88	-64.19
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952190	0	35	-1.0	-66.16	303.31	-2.41	-68.57
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952190	1	36	0.0	-58.86	304.39	-2.12	-60.98
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952191	0	36	0.0	-59.43	304.52	-1.58	-61.01
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952192	0	34	0.0	-55.89	290.32	-1.14	-57.03
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952193	0	36	0.0	-57.13	304.52	-1.57	-58.70
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952194	0	37	0.0	-55.44	306.73	-0.34	-55.78
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)[C@H]2C[C@H]21	REAL250004952195	0	35	0.0	-92.05	301.11	-1.51	-93.56
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCCC1	REAL250004952196	0	37	0.0	-62.77	305.19	-0.48	-63.25
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C12CCC1CC[NH2+]2	REAL250004952197	0	35	0.0	-63.18	293.77	-0.61	-63.79
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C(N)=N1	REAL250004952198	0	30	-1.0	-72.73	281.97	-2.23	-74.96
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C12CC(C1)C[NH2+]2	REAL250004952199	0	32	0.0	-63.33	280.31	-1.66	-64.99
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C12CCC(C[NH2+]1)C2	REAL250004952200	0	35	0.0	-62.70	294.76	-0.89	-63.59
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952201	0	33	-1.0	-69.26	296.66	-2.23	-71.49
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952201	1	34	0.0	-60.20	299.75	-1.90	-62.10
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952202	0	37	0.0	-76.23	312.84	-0.23	-76.46
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952203	0	34	0.0	-69.35	289.76	-1.42	-70.77
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1=CCC[NH2+]CC1	REAL250004952204	0	35	0.0	-91.17	294.70	-0.39	-91.56
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952205	0	33	0.0	-85.84	282.60	-2.56	-88.40
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952206	0	37	0.0	-75.53	305.87	-1.18	-76.71
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004952207	0	31	0.0	-63.91	277.35	-2.85	-66.76
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952208	0	33	0.0	-58.72	277.61	-2.53	-61.25
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952209	0	32	0.0	-97.32	284.72	-2.18	-99.50
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952210	0	34	0.0	-61.29	291.97	-1.85	-63.14
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952211	0	33	-1.0	-65.78	306.65	-2.25	-68.03
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952211	1	34	0.0	-65.97	307.79	-1.94	-67.91
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952212	0	37	0.0	-84.17	305.67	-1.67	-85.84
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC[NH2+]1	REAL250004952213	0	37	0.0	-60.40	304.70	-0.23	-60.63
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952214	0	34	0.0	-78.61	295.06	-1.16	-79.77
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=CO1	REAL250004952215	0	31	0.0	-95.51	289.66	-2.83	-98.34
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=CO1	REAL250004952215	1	30	-1.0	-72.87	286.50	-3.40	-76.27
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952216	0	30	-1.0	-68.00	277.13	-2.89	-70.89
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952217	0	34	0.0	-88.30	294.90	-3.10	-91.40
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004952218	0	34	0.0	-76.08	296.40	-2.07	-78.15
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CNC3=O)(C1)C2	REAL250004952219	0	35	0.0	-101.41	306.10	-1.61	-103.02
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952220	0	37	0.0	-73.06	306.50	-0.65	-73.71
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952221	0	34	0.0	-88.37	295.26	-2.17	-90.54
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952222	0	34	0.0	-56.93	285.84	-2.11	-59.04
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952223	0	37	0.0	-86.42	309.11	-1.56	-87.98
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952224	0	37	0.0	-65.23	298.52	-1.64	-66.87
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952225	0	37	0.0	-75.96	302.58	-1.74	-77.70
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952226	0	37	0.0	-87.45	310.16	-1.57	-89.02
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC[NH2+]1	REAL250004952227	0	37	0.0	-81.23	309.79	-0.66	-81.89
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952228	0	31	0.0	-75.28	273.80	-2.56	-77.84
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004952229	0	32	0.0	-60.17	279.38	-1.18	-61.35
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952230	0	32	0.0	-62.15	276.99	-2.90	-65.05
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952231	0	37	0.0	-69.97	322.52	0.27	-69.70
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)N=CO1	REAL250004952232	0	29	-1.0	-77.17	277.11	-6.91	-84.08
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)N=CO1	REAL250004952232	1	30	0.0	-75.42	280.58	-6.51	-81.93
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004952233	0	32	0.0	-58.12	272.76	-1.41	-59.53
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952234	0	37	0.0	-70.87	310.53	-0.78	-71.65
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004952235	0	35	0.0	-55.04	286.02	0.02	-55.02
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004952236	0	35	0.0	-75.04	288.55	-1.06	-76.10
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004952237	0	35	0.0	-60.97	295.39	-0.42	-61.39
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CCC[NH2+]1	REAL250004952238	0	31	0.0	-57.04	269.84	-1.92	-58.96
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CC[NH2+]CC1	REAL250004952239	0	34	0.0	-82.70	288.50	-1.21	-83.91
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=C1	REAL250004952240	0	30	-1.0	-75.72	280.70	-1.08	-76.80
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C=C1	REAL250004952241	0	30	-1.0	-76.29	280.58	-1.06	-77.35
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952242	0	30	0.0	-84.02	268.92	-3.22	-87.24
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CCC[NH2+]C1	REAL250004952243	0	34	0.0	-74.77	288.65	-1.36	-76.13
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952244	0	32	-1.0	-68.66	278.46	-2.62	-71.28
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952244	1	33	0.0	-61.31	281.55	-2.30	-63.61
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952245	0	35	-1.0	-69.98	301.47	-2.26	-72.24
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952245	1	36	0.0	-62.73	303.13	-1.71	-64.44
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952246	0	33	0.0	-90.15	290.42	-2.42	-92.57
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952247	0	30	-1.0	-68.74	277.60	-7.40	-76.14
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952248	0	29	-1.0	-69.34	262.34	-3.56	-72.90
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952248	1	30	0.0	-59.14	265.74	-3.38	-62.52
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952249	0	30	-1.0	-71.79	275.91	-0.73	-72.52
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952250	0	35	-1.0	-65.89	294.92	-2.10	-67.99
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCCC1	REAL250004952251	0	33	-1.0	-67.70	285.71	-2.51	-70.21
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCCC1	REAL250004952251	1	34	0.0	-64.81	288.80	-2.24	-67.05
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952252	0	36	0.0	-92.53	311.92	-1.64	-94.17
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004952253	0	27	-1.0	-66.97	253.59	-3.57	-70.54
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952254	0	37	0.0	-82.88	306.16	-0.48	-83.36
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952255	0	30	0.0	-72.40	269.17	-2.13	-74.53
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004952256	0	32	0.0	-57.34	279.92	-1.29	-58.63
CC(N)(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CC1	REAL250004952257	0	33	-1.0	-70.65	288.08	-2.16	-72.81
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CC1	REAL250004952257	1	34	0.0	-59.97	290.28	-1.81	-61.78
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952258	0	30	0.0	-60.31	264.58	-3.15	-63.46
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952259	0	35	-1.0	-66.77	301.19	-2.16	-68.93
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952259	1	36	0.0	-59.27	302.12	-1.91	-61.18
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CC[NH2+]C1	REAL250004952260	0	31	0.0	-72.28	269.90	-2.12	-74.40
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952261	0	31	0.0	-84.04	284.84	-6.15	-90.19
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952261	1	30	-1.0	-66.21	281.54	-6.55	-72.76
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952262	0	34	0.0	-56.81	300.96	-0.27	-57.08
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004952263	0	37	0.0	-74.91	302.59	-1.72	-76.63
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952264	0	34	0.0	-68.87	300.82	-0.57	-69.44
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952265	0	33	0.0	-55.09	286.46	-1.32	-56.41
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952266	0	36	0.0	-68.85	308.02	-0.75	-69.60
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952267	0	31	0.0	-55.16	279.27	-1.12	-56.28
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@H]1CCCC[NH2+]1	REAL250004952268	0	34	0.0	-55.91	288.46	-0.96	-56.87
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952269	0	30	0.0	-57.25	264.79	-2.32	-59.57
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952270	0	32	-1.0	-70.11	277.88	-3.08	-73.19
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952270	1	33	0.0	-60.02	280.64	-2.61	-62.63
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1CCC[NH2+]1	REAL250004952271	0	31	0.0	-59.41	270.76	-1.85	-61.26
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1CCCC[NH2+]1	REAL250004952272	0	34	0.0	-55.61	288.76	-1.09	-56.70
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952273	0	32	-1.0	-66.40	279.45	-3.07	-69.47
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952273	1	33	0.0	-59.78	280.54	-2.77	-62.55
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952274	0	35	-1.0	-65.67	298.77	-2.09	-67.76
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952274	1	36	0.0	-59.18	299.86	-1.81	-60.99
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004952275	0	32	0.0	-88.33	282.52	-1.18	-89.51
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952276	0	34	0.0	-55.34	290.11	-1.10	-56.44
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1C[NH2+]CCO1	REAL250004952277	0	32	0.0	-80.17	280.88	-2.55	-82.72
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CNCCO1	REAL250004952277	1	31	-1.0	-71.95	277.70	-3.91	-75.86
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952278	0	30	0.0	-57.08	269.29	-1.83	-58.91
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952279	0	31	0.0	-84.93	273.78	-2.80	-87.73
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952280	0	32	-1.0	-66.06	285.80	-2.76	-68.82
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952280	1	33	0.0	-61.55	286.94	-2.46	-64.01
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CSCN1	REAL250004952281	0	28	-1.0	-67.08	269.12	-3.31	-70.39
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CSC[NH2+]1	REAL250004952281	1	29	0.0	-55.19	271.84	-2.08	-57.27
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952282	0	33	-1.0	-70.65	296.02	-4.50	-75.15
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952283	0	30	0.0	-57.63	264.49	-2.17	-59.80
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952284	0	35	-1.0	-66.09	307.30	-1.98	-68.07
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952284	1	36	0.0	-61.48	308.44	-1.68	-63.16
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952285	0	37	0.0	-84.50	306.47	-0.65	-85.15
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952286	0	30	0.0	-78.13	264.82	-3.32	-81.45
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC[NH2+]CC1	REAL250004952287	0	37	0.0	-73.13	302.49	-0.95	-74.08
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC[NH2+]C1	REAL250004952288	0	37	0.0	-62.23	302.19	-0.58	-62.81
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC[NH2+]C1	REAL250004952289	0	34	0.0	-72.43	289.04	-1.49	-73.92
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC[NH2+]C1	REAL250004952290	0	37	0.0	-62.65	303.63	-0.22	-62.87
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952291	0	30	0.0	-60.31	264.57	-3.14	-63.45
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952292	0	30	0.0	-58.09	264.58	-3.15	-61.24
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004952293	0	37	0.0	-95.52	309.12	-1.56	-97.08
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004952294	0	37	0.0	-79.88	302.86	-1.86	-81.74
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952295	0	36	0.0	-56.75	299.68	-1.83	-58.58
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C=N1	REAL250004952296	0	29	-1.0	-72.39	275.56	-2.00	-74.39
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC1	REAL250004952297	0	30	-1.0	-67.07	269.51	-3.11	-70.18
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC1	REAL250004952297	1	31	0.0	-64.04	271.39	-2.78	-66.82
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1COCCN1	REAL250004952298	0	31	-1.0	-67.64	277.64	-4.82	-72.46
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC[NH2+]1	REAL250004952299	0	34	0.0	-60.11	289.24	-1.38	-61.49
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1COCCN1	REAL250004952300	0	31	-1.0	-66.99	276.66	-4.72	-71.71
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952301	0	31	0.0	-79.49	281.23	-3.53	-83.02
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952302	0	36	0.0	-79.01	303.38	-2.01	-81.02
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952303	0	33	0.0	-81.01	286.89	-2.48	-83.49
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CCCCC[NH2+]1	REAL250004952304	0	37	0.0	-54.35	300.43	-0.57	-54.92
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952305	0	33	0.0	-76.36	279.49	-2.83	-79.19
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)O1	REAL250004952306	0	31	0.0	-98.95	289.67	-2.98	-101.93
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)O1	REAL250004952306	1	30	-1.0	-75.65	286.20	-3.39	-79.04
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C12CCC(CC1)[NH2+]2	REAL250004952307	0	35	0.0	-60.93	295.32	-1.18	-62.11
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1(F)CC[NH2+]C1	REAL250004952308	0	31	0.0	-73.40	276.43	-1.95	-75.35
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952309	0	29	-1.0	-65.85	264.59	-3.68	-69.53
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952309	1	30	0.0	-59.51	265.43	-3.22	-62.73
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CC1	REAL250004952310	0	34	0.0	-55.92	290.32	-1.39	-57.31
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952311	0	30	-1.0	-66.43	276.76	-5.23	-71.66
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1C[NH2+]CC12CC2	REAL250004952312	0	35	0.0	-76.47	300.72	-0.98	-77.45
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952313	0	29	-1.0	-67.02	273.11	-3.17	-70.19
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952314	0	36	0.0	-87.01	293.87	-1.99	-89.00
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CC12CC[NH2+]C2	REAL250004952315	0	35	0.0	-83.44	299.62	-0.53	-83.97
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C[NH2+]C1	REAL250004952316	0	31	0.0	-71.82	272.48	-2.43	-74.25
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952317	0	31	0.0	-81.04	276.24	-3.88	-84.92
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952318	0	29	0.0	-58.49	275.04	-1.33	-59.82
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952318	1	28	-1.0	-68.67	272.06	-2.71	-71.38
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952319	0	30	-1.0	-67.50	280.88	-2.14	-69.64
CN1N=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C=C1N	REAL250004952320	0	30	-1.0	-80.28	284.08	-2.65	-82.93
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952321	0	36	0.0	-56.19	308.58	-0.39	-56.58
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC1	REAL250004952322	0	34	0.0	-59.95	287.35	-1.11	-61.06
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952323	0	33	0.0	-55.84	286.18	-1.33	-57.17
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952324	0	36	0.0	-55.40	307.68	-0.57	-55.97
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952325	0	34	0.0	-53.97	296.16	-0.60	-54.57
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952326	0	37	0.0	-60.69	298.90	-0.54	-61.23
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952327	0	34	0.0	-82.33	289.93	-1.17	-83.50
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1C[NH2+]CCO1	REAL250004952328	0	32	0.0	-80.27	280.83	-2.53	-82.80
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1CNCCO1	REAL250004952328	1	31	-1.0	-71.95	277.70	-3.91	-75.86
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=N1	REAL250004952329	0	29	-1.0	-78.13	276.92	-2.26	-80.39
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC1	REAL250004952330	0	34	0.0	-59.18	289.68	-2.18	-61.36
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952331	0	33	-1.0	-65.91	296.42	-2.02	-67.93
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952331	1	34	0.0	-61.34	296.86	-1.66	-63.00
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952332	0	37	0.0	-84.25	312.35	-0.44	-84.69
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C=N1	REAL250004952333	0	28	-1.0	-75.77	271.32	-3.95	-79.72
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952334	0	36	-1.0	-65.82	320.11	-1.42	-67.24
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952334	1	37	0.0	-60.97	321.25	-1.12	-62.09
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@H]1C[NH2+]CCO1	REAL250004952335	0	32	0.0	-77.43	280.84	-2.54	-79.97
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@H]1CNCCO1	REAL250004952335	1	31	-1.0	-71.66	277.65	-3.89	-75.55
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCCC1	REAL250004952336	0	37	0.0	-67.08	302.01	-0.90	-67.98
NC(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CCC1	REAL250004952337	0	33	-1.0	-69.93	290.28	-2.23	-72.16
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CCC1	REAL250004952337	1	34	0.0	-62.85	293.32	-1.89	-64.74
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952338	0	33	0.0	-73.28	286.56	-1.45	-74.73
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952339	0	33	0.0	-56.86	283.30	-1.46	-58.32
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952340	0	31	0.0	-83.39	273.46	-2.98	-86.37
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCCC[NH2+]1	REAL250004952341	0	37	0.0	-62.69	301.24	-0.42	-63.11
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952342	0	33	0.0	-79.90	281.11	-2.70	-82.60
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)N=C1	REAL250004952343	0	29	-1.0	-79.72	276.78	-3.12	-82.84
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CCC[NH2+]CC1	REAL250004952344	0	37	0.0	-87.68	300.06	-0.91	-88.59
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952345	0	37	0.0	-55.77	310.07	-0.56	-56.33
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CCCC[NH2+]C1	REAL250004952346	0	37	0.0	-71.82	299.82	-0.83	-72.65
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952347	0	36	0.0	-84.97	312.16	-0.55	-85.52
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952348	0	37	0.0	-75.29	305.47	-1.82	-77.11
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1CSCN1	REAL250004952349	0	28	-1.0	-63.05	267.25	-3.50	-66.55
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1CSC[NH2+]1	REAL250004952349	1	29	0.0	-56.87	271.36	-1.94	-58.81
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952350	0	34	0.0	-60.28	285.69	-1.29	-61.57
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952351	0	30	-1.0	-71.29	277.90	-7.55	-78.84
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952352	0	36	-1.0	-68.90	306.02	-1.71	-70.61
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952352	1	37	0.0	-62.95	308.03	-1.53	-64.48
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952353	0	32	0.0	-49.03	276.60	-4.56	-53.59
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1C2NCCOC21	REAL250004952354	0	32	-1.0	-69.49	276.59	-3.26	-72.75
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1C2[NH2+]CCOC21	REAL250004952354	1	33	0.0	-74.42	288.41	-2.88	-77.30
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952355	0	34	0.0	-55.59	297.47	-4.02	-59.61
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1C2CCC[NH2+]C21	REAL250004952356	0	35	0.0	-73.95	297.25	-0.46	-74.41
NC(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CC1	REAL250004952357	0	30	-1.0	-66.78	275.46	-2.97	-69.75
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CC1	REAL250004952357	1	31	0.0	-59.62	276.12	-2.34	-61.96
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952358	0	36	-1.0	-71.21	301.71	-2.00	-73.21
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952358	1	37	0.0	-63.05	303.79	-1.68	-64.73
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952359	0	37	0.0	-73.54	304.86	-1.04	-74.58
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952360	0	33	0.0	-85.77	286.10	-2.70	-88.47
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952361	0	37	0.0	-75.53	312.83	-0.17	-75.70
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952362	0	30	0.0	-57.59	264.80	-2.33	-59.92
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004952363	0	31	0.0	-62.01	275.49	-1.38	-63.39
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952364	0	35	-1.0	-65.87	307.29	-1.97	-67.84
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952364	1	36	0.0	-59.67	308.42	-1.68	-61.35
NC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=CC=N1	REAL250004952365	0	29	-1.0	-70.70	275.94	-1.99	-72.69
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004952366	0	33	-1.0	-65.50	287.18	-1.89	-67.39
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C12COC(C[NH2+]1)C2	REAL250004952367	0	33	0.0	-57.47	286.88	-3.36	-60.83
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C12COC(CN1)C2	REAL250004952367	1	32	-1.0	-67.40	283.89	-4.55	-71.95
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952368	0	34	0.0	-86.09	290.10	-2.20	-88.29
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1=CC[NH2+]C1	REAL250004952369	0	29	0.0	-82.34	264.64	-2.11	-84.45
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1=CCC[NH2+]C1	REAL250004952370	0	32	0.0	-81.27	279.82	-1.17	-82.44
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952371	0	30	-1.0	-65.68	277.62	-3.01	-68.69
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952372	0	30	-1.0	-67.68	271.85	-6.63	-74.31
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952373	0	30	-1.0	-67.68	271.85	-6.63	-74.31
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@H]1CCC[NH2+]C1	REAL250004952374	0	34	0.0	-75.20	288.38	-1.23	-76.43
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C=CO1	REAL250004952375	0	31	0.0	-69.45	285.76	-2.88	-72.33
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C=CO1	REAL250004952375	1	30	-1.0	-75.11	282.30	-3.29	-78.40
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952376	0	37	0.0	-58.65	303.31	-0.80	-59.45
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952377	0	37	0.0	-60.68	298.92	-0.54	-61.22
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952378	0	37	0.0	-77.55	309.48	-0.77	-78.32
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952379	0	31	0.0	-92.85	291.95	-2.63	-95.48
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CC1	REAL250004952380	0	34	0.0	-55.92	290.32	-1.40	-57.32
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CC1	REAL250004952381	0	34	0.0	-58.64	294.51	-1.61	-60.25
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C[NH2+]1	REAL250004952382	0	37	0.0	-57.72	303.20	-0.53	-58.25
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)OC=C1	REAL250004952383	0	31	0.0	-68.51	284.44	-3.11	-71.62
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)[NH2+]C1	REAL250004952384	0	37	0.0	-56.10	310.06	-0.58	-56.68
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952385	0	35	-1.0	-70.66	292.52	-2.42	-73.08
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952385	1	36	0.0	-61.96	294.82	-2.06	-64.02
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)[NH2+]C1	REAL250004952386	0	37	0.0	-62.08	302.55	-0.76	-62.84
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952387	0	34	0.0	-86.08	302.18	-3.82	-89.90
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1[NH2+]CCC12CC2	REAL250004952388	0	35	0.0	-60.34	298.86	-0.53	-60.87
NC1=CN(CC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)N=C1	REAL250004952389	0	30	-1.0	-73.91	283.84	-3.07	-76.98
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952390	0	34	0.0	-83.74	297.86	-2.02	-85.76
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952391	0	37	0.0	-92.16	316.77	-1.24	-93.40
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952392	0	34	0.0	-89.56	294.83	-2.22	-91.78
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC1	REAL250004952393	0	34	0.0	-63.22	290.05	-2.42	-65.64
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)[NH2+]1	REAL250004952394	0	37	0.0	-53.48	309.49	-0.27	-53.75
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952395	0	36	0.0	-81.45	305.35	-1.67	-83.12
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC1	REAL250004952396	0	34	0.0	-81.36	295.82	-1.77	-83.13
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952397	0	33	0.0	-69.93	290.85	-1.28	-71.21
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952398	0	37	0.0	-86.42	309.11	-1.56	-87.98
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952399	0	33	-1.0	-72.22	293.13	-4.53	-76.75
CC(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CC[NH2+]C1	REAL250004952400	0	37	0.0	-83.65	308.14	-0.68	-84.33
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952401	0	37	0.0	-56.70	311.05	-0.92	-57.62
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952402	0	37	0.0	-55.90	311.17	-0.82	-56.72
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC=CC1	REAL250004952403	0	31	-1.0	-67.29	278.26	-2.63	-69.92
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC=CC1	REAL250004952403	1	32	0.0	-60.75	281.53	-2.34	-63.09
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952404	0	30	0.0	-85.54	275.39	-3.18	-88.72
NC(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CCCC1	REAL250004952405	0	36	-1.0	-67.18	304.05	-1.75	-68.93
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C1CCCC1	REAL250004952405	1	37	0.0	-60.58	309.52	-1.24	-61.82
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=N1	REAL250004952406	0	30	-1.0	-79.64	282.19	-3.39	-83.03
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC[C@@H]([NH3+])C1	REAL250004952407	0	37	0.0	-81.52	309.05	-1.68	-83.20
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952408	0	37	0.0	-58.45	311.07	-0.90	-59.35
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952409	0	34	0.0	-69.39	303.65	-0.73	-70.12
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952410	0	37	0.0	-69.25	306.12	-0.49	-69.74
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952411	0	37	0.0	-86.32	309.39	-1.70	-88.02
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952412	0	27	-1.0	-71.93	256.72	-3.05	-74.98
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=NO1	REAL250004952413	0	29	-1.0	-74.42	280.70	-4.16	-78.58
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=NO1	REAL250004952413	1	30	0.0	-102.83	284.16	-3.75	-106.58
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952414	0	34	0.0	-72.70	288.93	-2.17	-74.87
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CNC3=O)C[C@@H]12	REAL250004952415	0	32	0.0	-83.48	286.33	-2.23	-85.71
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952416	0	27	-1.0	-71.44	256.70	-3.04	-74.48
NOCCCC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952417	0	30	-1.0	-70.24	278.66	-3.18	-73.42
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=NN1	REAL250004952418	0	31	0.0	-105.02	288.32	-4.86	-109.88
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=C1	REAL250004952418	1	31	0.0	-86.97	288.40	-4.87	-91.84
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)=C1	REAL250004952418	1	30	-1.0	-66.88	284.93	-5.27	-72.15
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952419	0	37	0.0	-53.12	306.76	-0.36	-53.48
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952420	0	30	-1.0	-64.95	277.58	-5.45	-70.40
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952421	0	36	0.0	-56.76	299.67	-1.82	-58.58
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952422	0	36	0.0	-59.37	299.67	-1.83	-61.20
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952423	0	37	0.0	-55.68	306.45	-0.20	-55.88
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CNC3=O)(C1)[NH2+]C2	REAL250004952424	0	35	0.0	-59.52	302.29	-1.24	-60.76
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952425	0	37	0.0	-84.53	306.42	-0.62	-85.15
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952426	0	30	-1.0	-71.74	272.57	-2.16	-73.90
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O)C[NH2+]C2	REAL250004952427	0	35	0.0	-81.25	299.01	-0.69	-81.94
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952428	0	33	0.0	-59.38	283.03	-2.35	-61.73
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952429	0	33	0.0	-56.98	283.02	-2.35	-59.33
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952430	0	34	0.0	-69.53	290.49	-2.23	-71.76
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CC=CNC3=O)(C1)OC2	REAL250004952431	0	33	0.0	-92.29	292.25	-4.53	-96.82
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952432	0	26	-1.0	-62.02	250.46	-4.37	-66.39
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952433	0	33	-1.0	-64.76	299.13	-4.33	-69.09
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952434	0	32	-1.0	-69.75	283.84	-2.78	-72.53
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952434	1	33	0.0	-59.79	286.92	-2.46	-62.25
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC[NH2+]C1	REAL250004952435	0	37	0.0	-73.59	304.55	-0.85	-74.44
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952436	0	33	0.0	-85.72	291.27	-2.67	-88.39
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952437	0	34	0.0	-63.94	289.86	-1.89	-65.83
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952438	0	28	0.0	-79.74	258.05	-3.39	-83.13
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952439	0	35	0.0	-70.94	296.44	-1.88	-72.82
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004952440	0	35	0.0	-89.93	295.55	-0.84	-90.77
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1=CC[NH2+]CCC1	REAL250004952441	0	35	0.0	-88.13	294.63	-0.53	-88.66
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC([NH3+])C1	REAL250004952442	0	34	0.0	-85.14	293.26	-2.41	-87.55
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C1	REAL250004952443	0	35	0.0	-88.38	304.86	-1.37	-89.75
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CNC1=O	REAL250004952444	0	37	0.0	-70.56	305.50	-0.98	-71.54
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CCC1	REAL250004952445	0	37	0.0	-76.11	311.67	-1.86	-77.97
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)CC=CC1	REAL250004952446	0	35	0.0	-59.90	295.96	-0.99	-60.89
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1CC[NH2+]C12CC2	REAL250004952447	0	35	0.0	-72.38	300.62	-0.94	-73.32
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CNC3=O)C[C@H]12	REAL250004952448	0	32	0.0	-93.54	284.78	-2.06	-95.60
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)C1C=CC[NH2+]C1	REAL250004952449	0	32	0.0	-75.53	280.29	-1.51	-77.04
O=C([N-]S(=O)(=O)C1=CC=CNC1=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004952450	0	35	0.0	-58.35	292.50	-0.73	-59.08
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CNC2=O)C[NH2+]1	REAL250004952451	0	34	0.0	-74.41	291.22	-1.45	-75.86
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952452	0	38	0.0	-68.34	325.15	-0.47	-68.81
CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952453	0	34	-1.0	-47.33	299.90	-1.61	-48.94
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952453	1	35	0.0	-48.40	303.21	-1.29	-49.69
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952454	0	37	-1.0	-51.02	318.58	-0.81	-51.83
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952454	1	38	0.0	-46.72	321.66	-0.48	-47.20
NOCC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952455	0	32	-1.0	-52.38	292.43	-0.98	-53.36
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952456	0	35	0.0	-45.44	303.84	0.05	-45.39
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=C3COCC3=C2)CC1	REAL250004952457	0	35	-1.0	-51.19	309.16	-0.69	-51.88
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952458	0	38	0.0	-57.82	325.39	0.61	-57.21
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952459	0	38	0.0	-45.11	320.80	-0.44	-45.55
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952460	0	34	-1.0	-46.44	299.90	-1.61	-48.05
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952460	1	35	0.0	-48.42	303.21	-1.29	-49.71
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952461	0	38	0.0	-44.25	320.72	0.58	-43.67
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952462	0	34	-1.0	-50.56	299.61	-1.54	-52.10
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952462	1	35	0.0	-47.43	302.83	-1.22	-48.65
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952463	0	38	0.0	-44.02	325.52	0.91	-43.11
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952464	0	38	0.0	-44.30	320.72	0.58	-43.72
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952465	0	38	0.0	-63.53	321.04	-0.58	-64.11
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952466	0	38	0.0	-44.91	320.80	-0.44	-45.35
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952467	0	38	0.0	-45.13	320.80	-0.44	-45.57
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952468	0	37	-1.0	-47.54	320.53	-0.79	-48.33
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952468	1	38	0.0	-46.84	321.66	-0.48	-47.32
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952469	0	38	0.0	-44.28	320.72	0.59	-43.69
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C2COCC2=C1	REAL250004952470	0	36	0.0	-64.69	314.00	-0.51	-65.20
CC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL250004952471	0	32	-1.0	-44.35	302.16	0.38	-43.97
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL250004952471	1	33	0.0	-45.62	305.47	0.70	-44.92
NOCC(=O)[N-]S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL250004952472	0	30	-1.0	-49.51	294.69	1.01	-48.50
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL250004952473	0	33	0.0	-42.62	306.10	2.05	-40.57
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL250004952474	0	32	-1.0	-47.73	302.16	0.38	-47.35
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL250004952474	1	33	0.0	-45.24	305.07	0.77	-44.47
C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL250004952475	0	32	-1.0	-44.35	302.16	0.38	-43.97
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(Cl)=C1	REAL250004952475	1	33	0.0	-45.64	305.47	0.70	-44.94
CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC2=NC=CC=C12	REAL250004952476	0	34	-1.0	-51.73	301.21	-0.59	-52.32
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC2=NC=CC=C12	REAL250004952476	1	35	0.0	-49.72	304.42	-0.27	-49.99
NOCC(=O)[N-]S(=O)(=O)CC1=CC=CC2=NC=CC=C12	REAL250004952477	0	32	-1.0	-53.58	294.03	-0.04	-53.62
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC2=NC=CC=C12	REAL250004952478	0	35	0.0	-47.08	305.43	1.00	-46.08
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC2=NC=CC=C12	REAL250004952479	0	34	-1.0	-51.80	301.50	-0.67	-52.47
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC2=NC=CC=C12	REAL250004952479	1	35	0.0	-49.73	304.41	-0.27	-50.00
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC2=NC=CC=C12	REAL250004952480	0	34	-1.0	-48.54	301.49	-0.67	-49.21
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC2=NC=CC=C12	REAL250004952480	1	35	0.0	-49.98	304.81	-0.34	-50.32
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952481	0	36	0.0	-71.57	309.27	0.05	-71.52
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)CC1	REAL250004952482	0	34	0.0	-52.43	303.73	-0.09	-52.52
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952483	0	36	0.0	-47.84	304.87	0.06	-47.78
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952484	0	34	0.0	-61.79	300.49	0.04	-61.75
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C1CCC[NH2+]1	REAL250004952485	0	34	0.0	-45.41	296.27	0.82	-44.59
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952486	0	33	0.0	-69.62	295.60	-0.60	-70.22
CC(N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952487	0	29	-1.0	-51.02	270.06	-1.68	-52.70
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952487	1	30	0.0	-50.04	273.28	-1.36	-51.40
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952488	0	35	-1.0	-52.55	304.29	-0.30	-52.85
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952488	1	36	0.0	-49.58	307.34	-0.00	-49.58
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952489	0	36	0.0	-74.63	317.10	0.19	-74.44
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952490	0	32	-1.0	-51.76	289.03	-0.94	-52.70
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952490	1	33	0.0	-48.18	292.11	-0.61	-48.79
NOCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952491	0	27	-1.0	-52.46	262.89	-0.99	-53.45
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952492	0	30	0.0	-46.99	274.28	-0.07	-47.06
NC1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)CC1	REAL250004952493	0	30	-1.0	-49.87	279.99	-0.82	-50.69
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952494	0	33	0.0	-59.14	295.85	0.48	-58.66
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952495	0	33	0.0	-47.04	291.27	-0.54	-47.58
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C1CC[NH2+]C1	REAL250004952496	0	34	0.0	-60.59	296.87	0.67	-59.92
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952497	0	36	0.0	-43.52	313.14	1.29	-42.23
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952498	0	34	0.0	-43.43	305.95	1.49	-41.94
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952499	0	29	-1.0	-48.28	270.35	-1.75	-50.03
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952499	1	30	0.0	-50.26	273.66	-1.42	-51.68
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952500	0	33	0.0	-45.82	291.17	0.43	-45.39
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952501	0	35	-1.0	-49.35	306.23	-0.30	-49.65
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952501	1	36	0.0	-49.54	307.32	-0.00	-49.54
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)[C@@H]1CCC[NH2+]1	REAL250004952502	0	34	0.0	-46.12	297.45	0.76	-45.36
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952503	0	29	-1.0	-51.13	270.06	-1.68	-52.81
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952503	1	30	0.0	-49.79	273.67	-1.42	-51.21
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952504	0	35	-1.0	-51.80	305.15	-0.01	-51.81
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952504	1	36	0.0	-48.48	308.23	0.32	-48.16
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952505	0	33	0.0	-45.58	295.97	0.78	-44.80
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)C1	REAL250004952506	0	34	0.0	-69.92	300.42	-0.19	-70.11
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952507	0	35	-1.0	-51.88	310.53	-0.18	-52.06
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952507	1	36	0.0	-49.32	313.62	0.15	-49.17
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952508	0	33	0.0	-45.82	291.17	0.44	-45.38
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952509	0	33	0.0	-65.01	291.50	-0.71	-65.72
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952510	0	33	0.0	-46.94	291.26	-0.54	-47.48
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952511	0	33	0.0	-47.90	291.25	-0.54	-48.44
NC1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)CCC1	REAL250004952512	0	33	-1.0	-50.14	295.89	-0.35	-50.49
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)CCC1	REAL250004952512	1	34	0.0	-50.75	297.84	-0.07	-50.82
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952513	0	34	0.0	-65.64	307.90	-0.92	-66.56
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952514	0	36	0.0	-67.44	313.56	0.13	-67.31
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952515	0	36	0.0	-46.08	306.45	0.08	-46.00
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952516	0	32	-1.0	-48.62	290.99	-0.92	-49.54
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952516	1	33	0.0	-48.77	292.11	-0.61	-49.38
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952517	0	33	-1.0	-49.80	303.43	-2.62	-52.42
CC1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)C[NH2+]C1	REAL250004952518	0	34	0.0	-58.53	298.86	0.34	-58.19
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952519	0	34	0.0	-64.72	306.53	-1.18	-65.90
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952520	0	32	0.0	-47.43	301.72	1.28	-46.15
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952520	1	31	-1.0	-51.83	298.73	-0.10	-51.93
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952521	0	36	0.0	-44.09	312.86	1.27	-42.82
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952522	0	36	0.0	-59.90	313.24	1.16	-58.74
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952523	0	36	0.0	-47.18	307.43	1.14	-46.04
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)C1	REAL250004952524	0	34	0.0	-68.72	299.85	-0.22	-68.94
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952525	0	36	0.0	-66.39	307.79	-0.09	-66.48
NC(C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C1CC1	REAL250004952526	0	33	-1.0	-52.57	300.55	-0.20	-52.77
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C1CC1	REAL250004952526	1	34	0.0	-52.48	299.67	0.11	-52.37
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952527	0	36	0.0	-71.40	312.78	-0.09	-71.49
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952528	0	33	0.0	-45.91	291.17	0.44	-45.47
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3O2)CC1	REAL250004952529	0	34	0.0	-49.78	301.90	1.37	-48.41
O=C([N-]S(=O)(=O)C1=CC2=CC=CC=C2O1)C1=CC[NH2+]C1	REAL250004952530	0	32	0.0	-67.37	291.33	0.50	-66.87
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952531	0	33	-1.0	-48.28	304.26	-0.40	-48.68
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952531	1	34	0.0	-48.98	305.36	-0.07	-49.05
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952532	0	33	-1.0	-54.53	296.28	-3.93	-58.46
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952533	0	33	-1.0	-54.53	296.28	-3.93	-58.46
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952534	0	36	0.0	-56.83	317.52	1.33	-55.50
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952535	0	30	-1.0	-53.88	283.09	-0.28	-54.16
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952536	0	30	-1.0	-52.47	283.79	-0.30	-52.77
NOCCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952537	0	33	-1.0	-52.63	305.34	-0.56	-53.19
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952538	0	33	-1.0	-47.85	303.95	-2.69	-50.54
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952539	0	33	-1.0	-54.06	299.25	0.45	-53.61
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952540	0	36	0.0	-46.03	309.70	0.26	-45.77
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952541	0	36	0.0	-47.00	309.70	0.26	-46.74
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952542	0	29	-1.0	-47.42	276.30	-1.61	-49.03
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952543	0	35	-1.0	-48.73	312.48	-0.15	-48.88
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952543	1	36	0.0	-49.29	313.61	0.15	-49.14
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2O1	REAL250004952544	0	31	0.0	-66.34	284.45	-0.64	-66.98
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952545	0	42	-1.0	-51.55	323.19	1.50	-50.05
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952545	1	43	0.0	-46.67	326.78	1.80	-44.87
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952546	0	42	-1.0	-50.07	321.52	1.26	-48.81
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952546	1	43	0.0	-44.71	327.43	1.56	-43.15
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952547	0	43	0.0	-42.59	327.94	1.90	-40.69
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952548	0	41	0.0	-41.42	308.78	2.56	-38.86
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952549	0	43	0.0	-42.74	327.94	1.90	-40.84
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)[C@H]2C[C@H]21	REAL250004952550	0	42	0.0	-74.96	324.65	2.02	-72.94
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C12CCC1CC[NH2+]2	REAL250004952551	0	42	0.0	-47.19	314.08	2.77	-44.42
CN1C=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C(N)=N1	REAL250004952552	0	37	-1.0	-55.83	305.32	1.28	-54.55
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C12CC(C1)C[NH2+]2	REAL250004952553	0	39	0.0	-51.54	298.85	1.96	-49.58
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C12CCC(C[NH2+]1)C2	REAL250004952554	0	42	0.0	-49.93	313.76	2.57	-47.36
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952555	0	40	-1.0	-51.67	320.00	1.29	-50.38
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952555	1	41	0.0	-46.19	323.12	1.63	-44.56
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952556	0	41	0.0	-57.96	309.26	2.09	-55.87
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CCC[NH2+]CC1	REAL250004952557	0	42	0.0	-75.94	318.10	3.13	-72.81
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952558	0	40	0.0	-69.70	305.95	0.92	-68.78
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004952559	0	38	0.0	-52.25	296.01	0.73	-51.52
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952560	0	40	0.0	-42.35	296.15	0.95	-41.40
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952561	0	39	0.0	-82.29	308.06	1.36	-80.93
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952562	0	41	0.0	-47.25	310.77	1.75	-45.50
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952563	0	40	-1.0	-49.50	330.00	1.27	-48.23
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952563	1	41	0.0	-51.67	331.13	1.58	-50.09
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952564	0	41	0.0	-62.63	313.20	2.47	-60.16
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=CO1	REAL250004952565	0	38	0.0	-79.96	313.27	0.69	-79.27
NCC1=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=CO1	REAL250004952565	1	37	-1.0	-56.10	309.82	0.29	-55.81
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952566	0	37	-1.0	-51.09	300.18	0.76	-50.33
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952567	0	41	0.0	-70.96	318.55	0.27	-70.69
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004952568	0	41	0.0	-62.72	319.64	1.58	-61.14
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3C[C@@H]4CC[C@H]3C4)(C1)C2	REAL250004952569	0	42	0.0	-87.72	324.40	2.04	-85.68
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952570	0	41	0.0	-66.34	317.17	1.53	-64.81
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952571	0	41	0.0	-40.82	304.15	1.50	-39.32
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952572	0	38	0.0	-59.11	292.44	0.87	-58.24
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004952573	0	39	0.0	-45.37	298.95	2.12	-43.25
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952574	0	39	0.0	-49.07	295.19	0.62	-48.45
NCC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)N=CO1	REAL250004952575	0	36	-1.0	-54.02	300.20	-3.26	-57.28
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)N=CO1	REAL250004952575	1	37	0.0	-57.15	303.67	-2.86	-60.01
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004952576	0	39	0.0	-43.07	297.63	2.11	-40.96
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004952577	0	42	0.0	-35.81	308.74	3.55	-32.26
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004952578	0	42	0.0	-61.13	312.25	2.39	-58.74
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@]12C[C@H]1CCC[NH2+]2	REAL250004952579	0	42	0.0	-49.55	318.98	3.12	-46.43
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCC[NH2+]1	REAL250004952580	0	38	0.0	-44.77	288.71	1.61	-43.16
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC[NH2+]CC1	REAL250004952581	0	41	0.0	-67.84	311.95	2.30	-65.54
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=C1	REAL250004952582	0	37	-1.0	-59.86	299.31	2.41	-57.45
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=C1	REAL250004952583	0	37	-1.0	-58.57	303.93	2.45	-56.12
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952584	0	37	0.0	-67.83	292.34	0.30	-67.53
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCC[NH2+]C1	REAL250004952585	0	41	0.0	-60.24	307.63	2.21	-58.03
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952586	0	39	-1.0	-53.92	295.73	0.57	-53.35
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952586	1	40	0.0	-45.71	303.62	0.90	-44.81
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952587	0	42	-1.0	-48.52	326.33	1.30	-47.22
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952587	1	43	0.0	-46.17	326.50	1.81	-44.36
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952588	0	40	0.0	-73.64	313.84	1.09	-72.55
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952589	0	37	-1.0	-54.29	296.15	-3.89	-58.18
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952590	0	36	-1.0	-51.65	285.70	-0.03	-51.68
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952590	1	37	0.0	-44.99	288.76	0.31	-44.68
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952591	0	37	-1.0	-55.11	294.43	2.74	-52.37
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952592	0	42	-1.0	-53.65	311.50	1.39	-52.26
NC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCCC1	REAL250004952593	0	40	-1.0	-52.68	304.40	1.15	-51.53
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCCC1	REAL250004952593	1	41	0.0	-53.49	313.01	1.37	-52.12
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952594	0	43	0.0	-75.78	335.34	1.88	-73.90
NC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004952595	0	34	-1.0	-51.85	272.30	0.06	-51.79
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952596	0	37	0.0	-57.04	292.58	1.39	-55.65
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004952597	0	39	0.0	-43.27	303.04	2.37	-40.90
CC(N)(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004952598	0	40	-1.0	-50.33	312.46	1.57	-48.76
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004952598	1	41	0.0	-51.34	313.35	1.86	-49.48
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952599	0	37	0.0	-43.43	288.00	0.33	-43.10
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952600	0	42	-1.0	-49.86	324.54	1.36	-48.50
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952600	1	43	0.0	-49.86	325.50	1.63	-48.23
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC[NH2+]C1	REAL250004952601	0	38	0.0	-60.10	293.10	1.49	-58.61
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952602	0	38	0.0	-68.65	303.46	-2.65	-71.30
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952602	1	37	-1.0	-50.16	300.17	-3.05	-53.21
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952603	0	41	0.0	-42.29	324.38	3.24	-39.05
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952604	0	41	0.0	-53.42	324.18	2.96	-50.46
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952605	0	40	0.0	-40.50	309.88	2.20	-38.30
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952606	0	43	0.0	-53.60	331.43	2.77	-50.83
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952607	0	38	0.0	-40.34	302.63	2.40	-37.94
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1CCCC[NH2+]1	REAL250004952608	0	41	0.0	-41.63	312.30	2.48	-39.15
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952609	0	37	0.0	-43.38	283.02	1.34	-42.04
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952610	0	39	-1.0	-48.02	303.79	0.93	-47.09
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952610	1	40	0.0	-45.48	304.90	1.24	-44.24
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1CCC[NH2+]1	REAL250004952611	0	38	0.0	-44.87	288.68	1.67	-43.20
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1CCCC[NH2+]1	REAL250004952612	0	41	0.0	-41.42	312.34	2.49	-38.93
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952613	0	39	-1.0	-53.09	296.98	0.91	-52.18
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952613	1	40	0.0	-45.72	303.62	0.90	-44.82
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952614	0	42	-1.0	-53.28	314.97	1.55	-51.73
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952614	1	43	0.0	-45.27	322.88	1.88	-43.39
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004952615	0	39	0.0	-73.72	301.13	2.30	-71.42
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952616	0	41	0.0	-40.21	313.40	2.59	-37.62
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1C[NH2+]CCO1	REAL250004952617	0	39	0.0	-67.03	299.76	0.95	-66.08
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CNCCO1	REAL250004952617	1	38	-1.0	-56.24	296.02	-0.36	-56.60
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952618	0	37	0.0	-42.42	292.71	1.68	-40.74
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952619	0	38	0.0	-68.69	292.33	0.70	-67.99
CCCC(N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952620	0	39	-1.0	-51.80	307.19	0.73	-51.07
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952620	1	40	0.0	-45.42	310.31	1.06	-44.36
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CSCN1	REAL250004952621	0	35	-1.0	-45.52	290.89	0.17	-45.35
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CSC[NH2+]1	REAL250004952621	1	36	0.0	-40.30	288.07	1.53	-38.77
COCCC(N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952622	0	40	-1.0	-49.09	321.32	-0.95	-50.04
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952622	1	41	0.0	-47.82	322.48	-0.64	-48.46
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952623	0	37	0.0	-42.65	287.87	1.36	-41.29
CCCCC(N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952624	0	42	-1.0	-51.62	328.69	1.51	-50.11
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952624	1	43	0.0	-45.31	331.77	1.84	-43.47
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952625	0	37	0.0	-62.56	288.19	0.19	-62.37
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC[NH2+]C1	REAL250004952626	0	41	0.0	-61.73	312.77	1.99	-59.74
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952627	0	37	0.0	-43.43	288.00	0.33	-43.10
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952628	0	37	0.0	-43.57	287.99	0.33	-43.24
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952629	0	43	0.0	-41.13	320.09	1.77	-39.36
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=N1	REAL250004952630	0	36	-1.0	-55.00	299.14	1.53	-53.47
NC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC1	REAL250004952631	0	37	-1.0	-50.42	292.82	0.57	-49.85
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC1	REAL250004952631	1	38	0.0	-52.64	294.85	0.84	-51.80
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1COCCN1	REAL250004952632	0	38	-1.0	-50.35	301.27	-1.17	-51.52
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC[NH2+]1	REAL250004952633	0	41	0.0	-46.83	312.02	2.41	-44.42
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1COCCN1	REAL250004952634	0	38	-1.0	-49.80	300.07	-1.20	-51.00
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952635	0	38	0.0	-64.05	304.64	-0.14	-64.19
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952636	0	43	0.0	-64.80	326.70	1.48	-63.32
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952637	0	40	0.0	-66.77	310.31	1.04	-65.73
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952638	0	40	0.0	-42.04	298.41	0.88	-41.16
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)O1	REAL250004952639	0	38	0.0	-84.25	307.91	0.68	-83.57
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)O1	REAL250004952639	1	37	-1.0	-57.12	309.24	0.29	-56.83
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C12CCC(CC1)[NH2+]2	REAL250004952640	0	42	0.0	-48.19	318.84	2.51	-45.68
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1(F)CC[NH2+]C1	REAL250004952641	0	38	0.0	-56.64	299.35	1.57	-55.07
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952642	0	36	-1.0	-51.65	285.70	-0.03	-51.68
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952642	1	37	0.0	-45.77	283.97	0.29	-45.48
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004952643	0	41	0.0	-41.82	317.88	1.88	-39.94
COCC(N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952644	0	37	-1.0	-51.01	295.30	-1.72	-52.73
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1C[NH2+]CC12CC2	REAL250004952645	0	42	0.0	-60.78	323.91	2.66	-58.12
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952646	0	36	-1.0	-49.76	297.98	0.22	-49.54
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952647	0	43	0.0	-70.50	317.29	1.44	-69.06
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC12CC[NH2+]C2	REAL250004952648	0	42	0.0	-67.42	323.18	2.91	-64.51
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C[NH2+]C1	REAL250004952649	0	38	0.0	-56.21	295.87	1.23	-54.98
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952650	0	38	0.0	-64.93	303.18	-0.38	-65.31
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952651	0	36	0.0	-44.31	298.46	2.18	-42.13
C#CCNCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952651	1	35	-1.0	-51.81	295.48	0.81	-51.00
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952652	0	37	-1.0	-51.21	304.49	1.40	-49.81
CN1N=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=C1N	REAL250004952653	0	37	-1.0	-63.56	302.63	0.86	-62.70
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952654	0	43	0.0	-41.66	332.00	3.12	-38.54
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC1	REAL250004952655	0	41	0.0	-50.10	311.54	2.38	-47.72
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952656	0	40	0.0	-41.08	309.55	2.18	-38.90
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952657	0	43	0.0	-40.68	331.03	2.95	-37.73
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952658	0	41	0.0	-39.73	314.71	2.91	-36.82
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952659	0	41	0.0	-67.19	308.48	2.29	-64.90
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1C[NH2+]CCO1	REAL250004952660	0	39	0.0	-66.84	299.31	1.01	-65.83
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1CNCCO1	REAL250004952660	1	38	-1.0	-54.57	300.75	-0.35	-54.92
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=N1	REAL250004952661	0	36	-1.0	-59.56	299.98	1.41	-58.15
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC1	REAL250004952662	0	41	0.0	-45.14	312.82	1.45	-43.69
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952663	0	40	-1.0	-51.70	317.13	1.53	-50.17
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952663	1	41	0.0	-45.94	315.42	1.84	-44.10
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=N1	REAL250004952664	0	35	-1.0	-59.53	289.92	-0.47	-60.00
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1C[NH2+]CCO1	REAL250004952665	0	39	0.0	-66.01	303.93	1.00	-65.01
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1CNCCO1	REAL250004952665	1	38	-1.0	-54.86	301.36	-0.36	-55.22
NC(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCC1	REAL250004952666	0	40	-1.0	-48.74	314.16	1.28	-47.46
[NH3+]C(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CCC1	REAL250004952666	1	41	0.0	-47.02	312.50	1.58	-45.44
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952667	0	40	0.0	-57.85	309.93	2.06	-55.79
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952668	0	40	0.0	-43.09	301.84	2.03	-41.06
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952669	0	38	0.0	-67.72	297.36	0.72	-67.00
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952670	0	40	0.0	-63.82	304.54	0.83	-62.99
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)N=C1	REAL250004952671	0	36	-1.0	-61.13	299.87	0.55	-60.58
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952672	0	43	0.0	-68.53	335.58	2.97	-65.56
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1CSCN1	REAL250004952673	0	35	-1.0	-49.50	292.62	0.20	-49.30
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1CSC[NH2+]1	REAL250004952673	1	36	0.0	-40.41	288.11	1.51	-38.90
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952674	0	41	0.0	-44.86	308.97	2.39	-42.47
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952675	0	37	-1.0	-52.40	298.60	-3.91	-56.31
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952676	0	39	0.0	-41.35	300.28	-1.07	-42.42
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952677	0	41	0.0	-41.48	320.83	-0.54	-42.02
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1C2CCC[NH2+]C21	REAL250004952678	0	42	0.0	-43.45	302.46	3.37	-40.08
NC(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004952679	0	37	-1.0	-52.61	297.23	0.72	-51.89
[NH3+]C(C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004952679	1	38	0.0	-46.62	295.46	1.02	-45.60
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952680	0	40	0.0	-69.47	309.47	0.81	-68.66
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952681	0	37	0.0	-42.68	287.82	1.37	-41.31
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004952682	0	38	0.0	-52.03	294.32	2.20	-49.83
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952683	0	42	-1.0	-51.61	328.69	1.52	-50.09
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952683	1	43	0.0	-45.54	331.77	1.84	-43.70
NC1=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=CC=N1	REAL250004952684	0	36	-1.0	-53.75	299.56	1.54	-52.21
CC1(C(N)C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004952685	0	40	-1.0	-48.01	310.56	1.64	-46.37
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952686	0	41	0.0	-70.69	314.41	1.33	-69.36
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CC[NH2+]C1	REAL250004952687	0	36	0.0	-68.21	288.00	1.45	-66.76
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CCC[NH2+]C1	REAL250004952688	0	39	0.0	-67.86	303.16	2.34	-65.52
C=CCC(N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952689	0	37	-1.0	-49.37	296.13	0.50	-48.87
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952689	1	38	0.0	-42.85	303.14	0.82	-42.03
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952690	0	37	-1.0	-55.90	288.14	-3.03	-58.93
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952691	0	37	-1.0	-55.90	288.14	-3.03	-58.93
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1CCC[NH2+]C1	REAL250004952692	0	41	0.0	-63.18	311.77	2.30	-60.88
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=CO1	REAL250004952693	0	38	0.0	-53.19	309.13	0.59	-52.60
NCC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C=CO1	REAL250004952693	1	37	-1.0	-58.53	300.84	0.18	-58.35
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952694	0	38	0.0	-76.65	315.37	0.88	-75.77
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004952695	0	41	0.0	-41.59	313.75	2.08	-39.51
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC1	REAL250004952696	0	41	0.0	-41.66	317.86	1.88	-39.78
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)OC=C1	REAL250004952697	0	38	0.0	-50.47	307.70	0.53	-49.94
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952698	0	42	-1.0	-53.01	315.87	1.07	-51.94
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952698	1	43	0.0	-49.91	318.50	1.48	-48.43
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952699	0	41	0.0	-69.41	325.60	-0.30	-69.71
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1[NH2+]CCC12CC2	REAL250004952700	0	42	0.0	-45.27	317.03	3.10	-42.17
NC1=CN(CC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)N=C1	REAL250004952701	0	37	-1.0	-57.20	307.17	0.45	-56.75
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952702	0	41	0.0	-69.12	321.23	1.51	-67.61
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952703	0	41	0.0	-72.82	312.96	1.40	-71.42
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CCC1	REAL250004952704	0	41	0.0	-56.22	310.21	2.22	-54.00
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952705	0	43	0.0	-65.40	328.76	1.85	-63.55
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC1	REAL250004952706	0	41	0.0	-65.88	319.25	1.75	-64.13
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952707	0	40	0.0	-54.56	314.26	2.24	-52.32
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952708	0	40	-1.0	-54.39	316.18	-0.86	-55.25
NC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC=CC1	REAL250004952709	0	38	-1.0	-52.19	296.93	1.01	-51.18
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC=CC1	REAL250004952709	1	39	0.0	-52.42	300.36	1.25	-51.17
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952710	0	37	0.0	-68.39	298.78	0.35	-68.04
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=N1	REAL250004952711	0	37	-1.0	-61.03	305.48	0.27	-60.76
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952712	0	41	0.0	-53.96	326.98	2.80	-51.16
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952713	0	34	-1.0	-52.92	280.48	0.50	-52.42
NCC1=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=NO1	REAL250004952714	0	36	-1.0	-57.67	298.94	-0.49	-58.16
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=NO1	REAL250004952714	1	37	0.0	-84.90	307.21	-0.07	-84.97
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952715	0	41	0.0	-60.94	308.04	1.21	-59.73
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3C[C@@H]4CC[C@H]3C4)C[C@@H]12	REAL250004952716	0	39	0.0	-70.97	305.12	1.38	-69.59
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952717	0	34	-1.0	-54.41	279.76	0.52	-53.89
NOCCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952718	0	37	-1.0	-52.88	302.07	0.34	-52.54
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=C1	REAL250004952719	0	38	0.0	-72.24	306.73	-1.20	-73.44
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=NN1	REAL250004952719	1	38	0.0	-87.54	311.36	-1.17	-88.71
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)=C1	REAL250004952719	1	37	-1.0	-52.23	303.26	-1.60	-53.83
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952720	0	37	-1.0	-48.76	295.79	-1.79	-50.55
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952721	0	43	0.0	-42.59	323.10	1.64	-40.95
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952722	0	43	0.0	-42.37	323.10	1.65	-40.72
CC12CC(C(=O)[N-]S(=O)(=O)C3C[C@@H]4CC[C@H]3C4)(C1)[NH2+]C2	REAL250004952723	0	42	0.0	-50.41	320.56	2.46	-47.95
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952724	0	37	-1.0	-56.69	291.21	1.21	-55.48
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1C[C@@H]3CC[C@H]1C3)C[NH2+]C2	REAL250004952725	0	42	0.0	-68.50	322.39	2.81	-65.69
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952726	0	40	0.0	-42.51	306.44	1.14	-41.37
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952727	0	40	0.0	-42.57	306.38	1.14	-41.43
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952728	0	41	0.0	-56.30	308.56	1.28	-55.02
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952729	0	33	-1.0	-46.01	268.69	-0.71	-46.72
CCOCC(N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952730	0	40	-1.0	-51.15	317.16	-0.75	-51.90
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952731	0	39	-1.0	-48.35	309.17	0.77	-47.58
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952731	1	40	0.0	-46.08	305.46	1.05	-45.03
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952732	0	40	0.0	-70.75	313.83	0.87	-69.88
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952733	0	41	0.0	-48.52	313.34	1.74	-46.78
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250004952734	0	35	0.0	-65.60	276.90	0.27	-65.33
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952735	0	42	0.0	-60.00	315.19	1.56	-58.44
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004952736	0	42	0.0	-71.09	314.98	2.60	-68.49
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1=CC[NH2+]CCC1	REAL250004952737	0	42	0.0	-71.41	318.05	3.00	-68.41
CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC([NH3+])C1	REAL250004952738	0	41	0.0	-70.33	310.98	1.20	-69.13
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C1	REAL250004952739	0	42	0.0	-70.88	326.21	2.14	-68.74
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)CC=CC1	REAL250004952740	0	42	0.0	-57.49	314.76	2.60	-54.89
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1CC[NH2+]C12CC2	REAL250004952741	0	42	0.0	-58.34	319.54	2.65	-55.69
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3C[C@@H]4CC[C@H]3C4)C[C@H]12	REAL250004952742	0	39	0.0	-78.67	308.16	1.47	-77.20
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)C1C=CC[NH2+]C1	REAL250004952743	0	39	0.0	-59.64	303.90	2.15	-57.49
O=C([N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004952744	0	42	0.0	-42.20	315.46	2.78	-39.42
CC1CC(C(=O)[N-]S(=O)(=O)C2C[C@@H]3CC[C@H]2C3)C[NH2+]1	REAL250004952745	0	41	0.0	-59.83	314.33	2.23	-57.60
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952746	0	33	0.0	-63.95	295.28	-6.26	-70.21
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004952747	0	31	0.0	-47.08	289.63	-6.42	-53.50
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952748	0	33	0.0	-57.81	293.62	-6.39	-64.20
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004952749	0	31	0.0	-54.58	286.50	-6.27	-60.85
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004952750	0	31	0.0	-39.84	282.27	-5.49	-45.33
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004952751	0	30	0.0	-62.12	281.60	-6.91	-69.03
CC(N)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952752	0	26	-1.0	-41.70	256.07	-7.99	-49.69
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952752	1	27	0.0	-44.74	259.67	-7.73	-52.47
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952753	0	32	-1.0	-39.01	293.10	-6.29	-45.30
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952753	1	33	0.0	-43.51	294.24	-5.98	-49.49
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004952754	0	33	0.0	-66.52	303.10	-6.12	-72.64
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952755	0	29	-1.0	-39.11	276.99	-7.22	-46.33
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952755	1	30	0.0	-43.04	278.12	-6.92	-49.96
NOCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952756	0	24	-1.0	-43.12	248.89	-7.29	-50.41
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952757	0	27	0.0	-41.74	260.29	-6.37	-48.11
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250004952758	0	27	-1.0	-40.48	266.01	-7.13	-47.61
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952759	0	30	0.0	-52.54	281.85	-5.83	-58.37
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952760	0	30	0.0	-41.75	277.26	-6.84	-48.59
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004952761	0	31	0.0	-54.36	283.32	-5.70	-60.06
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952762	0	33	0.0	-38.23	299.14	-5.02	-43.25
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004952763	0	31	0.0	-38.15	291.96	-4.81	-42.96
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952764	0	26	-1.0	-41.71	256.08	-7.99	-49.70
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952764	1	27	0.0	-44.76	259.67	-7.73	-52.49
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952765	0	30	0.0	-40.31	277.18	-5.86	-46.17
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952766	0	32	-1.0	-39.01	293.11	-6.29	-45.30
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952766	1	33	0.0	-43.60	294.24	-5.98	-49.58
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004952767	0	31	0.0	-40.65	283.45	-5.54	-46.19
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952768	0	26	-1.0	-41.87	256.37	-8.05	-49.92
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952768	1	27	0.0	-44.70	259.67	-7.73	-52.43
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952769	0	32	-1.0	-39.51	291.85	-6.61	-46.12
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952769	1	33	0.0	-43.52	294.24	-5.99	-49.51
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952770	0	30	0.0	-40.21	281.97	-5.52	-45.73
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004952771	0	31	0.0	-61.90	286.42	-6.49	-68.39
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952772	0	32	-1.0	-42.02	296.53	-6.48	-48.50
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952772	1	33	0.0	-43.61	299.62	-6.15	-49.76
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952773	0	30	0.0	-40.36	277.17	-5.86	-46.22
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952774	0	30	0.0	-58.27	277.50	-7.02	-65.29
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952775	0	30	0.0	-41.62	277.26	-6.84	-48.46
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952776	0	30	0.0	-41.77	277.26	-6.84	-48.61
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250004952777	0	30	-1.0	-40.64	281.89	-6.66	-47.30
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004952777	1	31	0.0	-46.43	283.81	-6.34	-52.77
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004952778	0	31	0.0	-58.25	293.91	-7.22	-65.47
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952779	0	33	0.0	-60.71	299.57	-6.17	-66.88
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952780	0	33	0.0	-56.44	292.17	-6.53	-62.97
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952781	0	29	-1.0	-39.13	276.99	-7.22	-46.35
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952781	1	30	0.0	-43.11	278.13	-6.92	-50.03
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952782	0	30	-1.0	-38.54	289.96	-9.00	-47.54
CC1(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)C[NH2+]C1	REAL250004952783	0	31	0.0	-51.65	284.86	-5.97	-57.62
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952784	0	31	0.0	-58.40	292.44	-7.51	-65.91
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952785	0	29	0.0	-42.11	287.72	-5.03	-47.14
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952785	1	28	-1.0	-42.25	284.75	-6.41	-48.66
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952786	0	33	0.0	-38.61	298.86	-5.02	-43.63
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952787	0	33	0.0	-53.15	299.24	-5.14	-58.29
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952788	0	33	0.0	-39.92	295.98	-5.15	-45.07
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004952789	0	31	0.0	-60.82	285.85	-6.52	-67.34
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952790	0	33	0.0	-59.18	293.79	-6.39	-65.57
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1	REAL250004952791	0	30	-1.0	-42.58	282.49	-6.30	-48.88
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004952791	1	31	0.0	-43.79	288.82	-6.04	-49.83
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952792	0	33	0.0	-63.74	298.78	-6.39	-70.13
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952793	0	30	0.0	-40.34	277.18	-5.88	-46.22
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C(N)=O)=NO2)CC1	REAL250004952794	0	31	0.0	-44.71	287.91	-4.93	-49.64
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004952795	0	29	0.0	-60.62	277.34	-5.80	-66.42
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952796	0	30	-1.0	-41.78	288.28	-6.72	-48.50
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952796	1	31	0.0	-40.86	292.43	-6.40	-47.26
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952797	0	30	-1.0	-42.90	286.09	-10.37	-53.27
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952798	0	30	-1.0	-42.90	286.09	-10.37	-53.27
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952799	0	33	0.0	-50.34	303.53	-4.98	-55.32
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250004952800	0	30	0.0	-62.22	288.08	-6.87	-69.09
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952801	0	27	-1.0	-44.42	269.10	-6.59	-51.01
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952802	0	27	-1.0	-43.11	269.81	-6.59	-49.70
NOCCCC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952803	0	30	-1.0	-43.15	291.34	-6.87	-50.02
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952804	0	30	-1.0	-40.20	289.45	-8.93	-49.13
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952805	0	30	-1.0	-44.67	285.25	-5.85	-50.52
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952806	0	33	0.0	-40.86	295.71	-6.04	-46.90
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952807	0	33	0.0	-40.93	295.72	-6.04	-46.97
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250004952808	0	26	-1.0	-36.62	262.85	-7.91	-44.53
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952809	0	32	-1.0	-41.97	296.54	-6.48	-48.45
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C(N)=O)=NO1	REAL250004952809	1	33	0.0	-43.65	299.62	-6.15	-49.80
NC(=O)C1=NOC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004952810	0	28	0.0	-59.58	270.46	-6.95	-66.53
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C)CC1	REAL250004952811	0	43	0.0	-55.92	336.55	2.14	-53.78
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)CC1	REAL250004952812	0	36	-1.0	-48.33	300.67	0.61	-47.72
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)CC1	REAL250004952812	1	37	0.0	-46.49	301.11	1.13	-45.36
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)CC1	REAL250004952813	0	36	-1.0	-48.18	300.67	0.63	-47.55
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)CC1	REAL250004952813	1	37	0.0	-46.46	300.80	1.15	-45.31
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC)CC1	REAL250004952814	0	37	0.0	-42.82	302.19	1.24	-41.58
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CC1	REAL250004952815	0	35	0.0	-41.55	287.72	1.82	-39.73
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC)CC1	REAL250004952816	0	37	0.0	-42.84	302.20	1.24	-41.60
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CC([NH3+])C3C2)CC1	REAL250004952817	0	39	0.0	-71.32	313.22	1.74	-69.58
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)CC1	REAL250004952818	0	38	0.0	-38.93	304.12	2.62	-36.31
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)CC1	REAL250004952819	0	36	0.0	-74.83	298.64	1.36	-73.47
C=CC1(S(=O)(=O)[N-]C(=O)C2(N)CC3CCC2CC3)CC1	REAL250004952820	0	41	-1.0	-52.00	318.26	1.96	-50.04
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3CCC2CC3)CC1	REAL250004952820	1	42	0.0	-51.90	319.18	2.22	-49.68
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCCC2)CC1	REAL250004952821	0	38	0.0	-50.17	299.63	2.41	-47.76
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=CC=C2F)CC1	REAL250004952822	0	34	-1.0	-51.42	303.01	1.62	-49.80
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)CC1	REAL250004952823	0	36	0.0	-49.75	292.12	2.10	-47.65
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)CC1	REAL250004952824	0	31	-1.0	-55.59	279.65	0.61	-54.98
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CC1	REAL250004952825	0	33	0.0	-50.38	277.97	1.33	-49.05
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)CC1	REAL250004952826	0	36	0.0	-48.78	292.76	1.92	-46.86
C=CC1(S(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)CC1	REAL250004952827	0	39	0.0	-67.64	309.71	2.85	-64.79
C=CC1(S(=O)(=O)[N-]C(=O)C2CC23CCC([NH3+])CC3)CC1	REAL250004952828	0	42	0.0	-80.28	332.17	2.36	-77.92
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004952829	0	34	-1.0	-51.44	294.35	0.62	-50.82
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004952829	1	35	0.0	-46.30	297.44	0.95	-45.35
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCCC)CC1	REAL250004952830	0	40	0.0	-42.78	323.69	2.02	-40.76
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])S2)CC1	REAL250004952831	0	32	0.0	-85.17	295.72	1.02	-84.15
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCCC)CC1	REAL250004952832	0	40	0.0	-42.80	323.70	2.02	-40.78
C=CC1(S(=O)(=O)[N-]C(=O)C(C#N)C2CC[NH2+]CC2)CC1	REAL250004952833	0	39	0.0	-64.68	321.48	2.44	-62.24
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)CC1	REAL250004952834	0	38	0.0	-61.70	310.52	2.63	-59.07
C=CC1(S(=O)(=O)[N-]C(=O)CC2CSCC[NH2+]2)CC1	REAL250004952835	0	36	0.0	-40.95	303.74	2.37	-38.58
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC3CCC(C2)[NH2+]3)CC1	REAL250004952836	0	42	0.0	-67.97	308.69	2.62	-65.35
C=CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)CC1	REAL250004952837	0	35	0.0	-54.81	287.54	1.51	-53.30
C=CC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)CC1	REAL250004952838	0	36	0.0	-75.64	292.42	2.48	-73.16
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+])CC1	REAL250004952839	0	40	0.0	-67.68	310.67	1.08	-66.60
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2(C)[NH3+])CC1	REAL250004952840	0	41	0.0	-42.09	311.07	1.70	-40.39
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)CC1	REAL250004952841	0	38	0.0	-59.50	302.16	1.74	-57.76
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2N)CC1	REAL250004952842	0	37	-1.0	-50.97	318.78	3.26	-47.71
C=CC1(S(=O)(=O)[N-]C(=O)C2(COC)CC[NH2+]C2)CC1	REAL250004952843	0	39	0.0	-59.52	317.51	0.94	-58.58
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CCCCC#N)CC1	REAL250004952844	0	37	-1.0	-56.56	323.88	1.36	-55.20
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N)CC1	REAL250004952844	1	38	0.0	-57.08	326.97	1.69	-55.39
C=CC1(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CC1	REAL250004952845	0	33	0.0	-82.38	282.39	0.69	-81.69
C=CC1(S(=O)(=O)[N-]C(=O)C2CN(C)C(=O)CN2)CC1	REAL250004952846	0	35	-1.0	-47.67	300.64	-1.49	-49.16
C=CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)CC1	REAL250004952847	0	35	0.0	-43.63	287.90	1.22	-42.41
C=CC1(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])CC1	REAL250004952848	0	40	0.0	-54.44	304.92	1.79	-52.65
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C)CC1	REAL250004952849	0	43	0.0	-64.73	321.34	1.84	-62.89
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)CC1	REAL250004952850	0	34	-1.0	-49.41	304.36	0.60	-48.81
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)CC1	REAL250004952850	1	35	0.0	-51.73	305.49	0.91	-50.82
C=CC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)CC1	REAL250004952851	0	38	0.0	-69.37	302.80	1.25	-68.12
C=CC1(S(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)CC1	REAL250004952852	0	39	0.0	-51.09	315.79	2.95	-48.14
C=CC1(S(=O)(=O)[N-]C(=O)C2(CC)CCC[NH2+]2)CC1	REAL250004952853	0	38	0.0	-47.73	302.21	2.75	-44.98
C=CC1(S(=O)(=O)[N-]C(=O)C2CC([NH2+]C)C2)CC1	REAL250004952854	0	35	0.0	-62.30	292.92	1.87	-60.43
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)CC1	REAL250004952855	0	32	0.0	-79.83	287.34	0.02	-79.81
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)CC1	REAL250004952855	1	31	-1.0	-55.84	283.88	-0.38	-56.22
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)CC1	REAL250004952856	0	31	-1.0	-51.15	271.23	-0.02	-51.17
C=CC1(S(=O)(=O)[N-]C(=O)CCSCCC[NH3+])CC1	REAL250004952857	0	38	0.0	-78.18	332.79	1.81	-76.37
C=CC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC)CC1	REAL250004952858	0	35	0.0	-58.33	291.38	-0.44	-58.77
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CC1	REAL250004952859	0	35	0.0	-58.23	293.32	0.87	-57.36
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)CC1	REAL250004952860	0	36	0.0	-86.28	303.51	1.40	-84.88
C=CC1(S(=O)(=O)[N-]C(=O)C2(N)CC3(CCC3)C2)CC1	REAL250004952861	0	38	-1.0	-50.92	315.69	1.76	-49.16
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)CC1	REAL250004952861	1	39	0.0	-50.38	315.16	2.08	-48.30
C=CC1(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)CC1	REAL250004952862	0	37	0.0	-85.20	314.96	3.05	-82.15
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C)CC1	REAL250004952863	0	43	0.0	-50.81	324.96	1.85	-48.96
C=CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2CC)CC1	REAL250004952864	0	38	0.0	-59.77	309.83	2.34	-57.43
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CC[NH2+]CC2)CC1	REAL250004952865	0	42	0.0	-75.30	338.06	3.79	-71.51
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CC1	REAL250004952866	0	35	0.0	-73.14	291.58	0.77	-72.37
C=CC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)CC1	REAL250004952867	0	35	0.0	-64.24	291.16	1.59	-62.65
C=CC1(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])CC1	REAL250004952868	0	36	0.0	-58.44	295.13	-1.29	-59.73
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C)CC1	REAL250004952869	0	37	-1.0	-47.49	317.07	-0.72	-48.21
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CC1	REAL250004952870	0	35	0.0	-40.50	282.72	0.85	-39.65
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250004952871	0	38	0.0	-69.94	306.79	1.28	-68.66
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250004952872	0	38	0.0	-47.04	295.91	1.26	-45.78
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250004952873	0	38	0.0	-58.26	300.25	1.06	-57.20
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCCC[C@H]2[NH3+])CC1	REAL250004952874	0	41	0.0	-47.77	312.69	1.77	-46.00
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250004952875	0	38	0.0	-70.34	307.63	1.37	-68.97
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)CC1	REAL250004952876	0	38	0.0	-65.37	307.16	2.35	-63.02
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=C2CCN3)CC1	REAL250004952877	0	34	-1.0	-53.96	296.58	2.24	-51.72
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)CC1	REAL250004952878	0	37	0.0	-37.51	295.09	2.70	-34.81
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)CC1	REAL250004952879	0	39	0.0	-40.75	320.31	3.23	-37.52
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)N2C=C(N)C=N2)CC1	REAL250004952880	0	37	-1.0	-59.76	318.01	0.95	-58.81
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)N2C=CC(N)=N2)CC1	REAL250004952881	0	37	-1.0	-61.85	317.76	1.95	-59.90
C=CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)CC1	REAL250004952882	0	39	0.0	-47.64	310.26	2.16	-45.48
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC(OC)C[NH2+]2)CC1	REAL250004952883	0	39	0.0	-50.88	318.83	0.76	-50.12
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])CC1	REAL250004952884	0	36	0.0	-63.06	296.37	-0.44	-63.50
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CC1	REAL250004952885	0	33	0.0	-45.15	273.25	1.46	-43.69
C=CC1(S(=O)(=O)[N-]C(=O)C=CC2CCC[NH2+]C2)CC1	REAL250004952886	0	39	0.0	-74.16	321.01	3.00	-71.16
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]23C[NH2+]C[C@@H]2CCO3)CC1	REAL250004952887	0	37	0.0	-57.81	301.76	0.17	-57.64
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCOC2)CC1	REAL250004952888	0	39	0.0	-57.80	304.73	0.37	-57.43
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])CC1	REAL250004952889	0	33	0.0	-47.64	274.34	-0.01	-47.65
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CC(=C)Cl)CC1	REAL250004952890	0	31	-1.0	-49.75	288.64	0.40	-49.35
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C[NH3+])O2)CC1	REAL250004952891	0	35	0.0	-83.43	304.92	0.68	-82.75
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(CN)O2)CC1	REAL250004952891	1	34	-1.0	-57.21	301.46	0.28	-56.93
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=NN2C)CC1	REAL250004952892	0	35	0.0	-47.18	295.89	0.00	-47.18
C=CC1(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)CC1	REAL250004952893	0	38	0.0	-54.38	320.22	3.12	-51.26
C=CC1(S(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)CC1	REAL250004952894	0	39	0.0	-60.98	317.77	2.95	-58.03
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)CC1	REAL250004952895	0	30	-1.0	-57.76	274.48	-3.92	-61.68
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)CC1	REAL250004952895	1	31	0.0	-56.84	277.94	-3.53	-60.37
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)CC1	REAL250004952896	0	32	0.0	-59.85	282.95	0.35	-59.50
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)CC1	REAL250004952897	0	39	0.0	-59.03	307.88	2.59	-56.44
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C=CC)CC1	REAL250004952898	0	39	0.0	-63.13	323.58	2.87	-60.26
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250004952899	0	41	0.0	-70.99	314.85	2.18	-68.81
C=CC1(S(=O)(=O)[N-]C(=O)CCC2=C(N)C=NN2C)CC1	REAL250004952900	0	37	-1.0	-50.01	322.65	0.77	-49.24
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CC1	REAL250004952901	0	33	0.0	-42.62	271.83	1.45	-41.17
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)CC1	REAL250004952902	0	38	0.0	-55.62	307.91	2.20	-53.42
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(CCC[NH3+])C=C2)CC1	REAL250004952903	0	38	0.0	-93.32	329.39	0.56	-92.76
C=CC1(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)CC1	REAL250004952904	0	36	0.0	-36.51	283.28	2.88	-33.63
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)CC1	REAL250004952905	0	36	0.0	-61.04	286.68	1.74	-59.30
C=CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)CC1	REAL250004952906	0	36	0.0	-49.10	293.04	2.43	-46.67
C=CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CC1	REAL250004952907	0	35	0.0	-67.60	286.18	1.64	-65.96
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)CC1	REAL250004952908	0	31	-1.0	-57.73	278.38	1.77	-55.96
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)CC1	REAL250004952909	0	31	-1.0	-58.30	278.26	1.79	-56.51
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)CC1	REAL250004952910	0	35	0.0	-89.68	304.10	1.95	-87.73
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CC1	REAL250004952911	0	35	0.0	-63.01	286.05	1.62	-61.39
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](N)CC2=CC=CC=C2)CC1	REAL250004952912	0	37	-1.0	-48.82	321.75	2.34	-46.48
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)CC1	REAL250004952913	0	36	-1.0	-48.28	300.70	0.60	-47.68
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)CC1	REAL250004952913	1	37	0.0	-44.95	301.78	0.88	-44.07
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)CC1	REAL250004952914	0	31	-1.0	-52.38	275.30	-4.55	-56.93
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)CC1	REAL250004952915	0	31	-1.0	-53.06	273.58	2.09	-50.97
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C)CC1	REAL250004952916	0	40	0.0	-42.34	313.06	2.69	-39.65
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)C2=CC=CC=C2)CC1	REAL250004952917	0	34	-1.0	-53.18	297.99	1.55	-51.63
C=CC1(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])CC1	REAL250004952918	0	40	0.0	-78.32	331.09	2.00	-76.32
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)CC1	REAL250004952919	0	36	-1.0	-47.58	286.76	0.52	-47.06
C=CC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)CC1	REAL250004952920	0	34	-1.0	-50.71	283.08	0.51	-50.20
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CC1	REAL250004952920	1	35	0.0	-52.89	286.99	0.70	-52.19
C=CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2=CC=CC=C2)CC1	REAL250004952921	0	38	0.0	-41.47	318.90	2.71	-38.76
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)CC1	REAL250004952922	0	35	0.0	-78.84	304.10	1.93	-76.91
C=CC1(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])CC1	REAL250004952923	0	37	0.0	-75.54	309.59	1.22	-74.32
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(N)=C2)CC1	REAL250004952924	0	34	-1.0	-58.27	296.13	2.54	-55.73
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C(C)=C2)CC1	REAL250004952925	0	34	-1.0	-59.32	296.03	2.55	-56.77
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=C2)CC1	REAL250004952926	0	34	-1.0	-53.47	300.76	2.37	-51.10
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(N)=C2)CC1	REAL250004952927	0	34	-1.0	-53.57	300.76	2.36	-51.21
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)CC1	REAL250004952928	0	38	0.0	-65.38	303.85	2.35	-63.03
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CC1	REAL250004952929	0	33	0.0	-43.39	277.32	1.70	-41.69
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3NCCC3=C2)CC1	REAL250004952930	0	35	-1.0	-58.85	303.25	3.10	-55.75
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)CC1	REAL250004952931	0	34	-1.0	-52.62	285.80	0.45	-52.17
C=CC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)CC1	REAL250004952931	1	35	0.0	-49.64	289.08	1.19	-48.45
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(N)CCC)CC1	REAL250004952932	0	36	-1.0	-52.39	297.45	0.59	-51.80
C=CC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])CCC)CC1	REAL250004952932	1	37	0.0	-49.19	300.08	1.00	-48.19
C=CC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)CC1	REAL250004952933	0	39	0.0	-69.14	311.52	2.77	-66.37
C=CC1(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])CC1	REAL250004952934	0	32	0.0	-67.61	282.50	-3.29	-70.90
C=CC1(S(=O)(=O)[N-]C(=O)CNC(=O)CN)CC1	REAL250004952934	1	31	-1.0	-48.54	279.21	-3.69	-52.23
C=CC1(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)CC1	REAL250004952935	0	37	0.0	-64.98	299.58	-0.51	-65.49
C=CC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CC1	REAL250004952936	0	35	0.0	-42.32	298.64	2.58	-39.74
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)CC1	REAL250004952937	0	38	0.0	-61.33	300.26	1.09	-60.24
C=CC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CC1	REAL250004952938	0	35	0.0	-53.49	298.50	2.29	-51.20
C=CC1(S(=O)(=O)[N-]C(=O)CNC2=CC=CC=C2)CC1	REAL250004952939	0	34	-1.0	-48.84	298.59	2.78	-46.06
C=CC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)CC1	REAL250004952940	0	37	0.0	-53.56	305.68	2.11	-51.45
C=CC1(S(=O)(=O)[N-]C(=O)C2(OC)CC[NH2+]CC2)CC1	REAL250004952941	0	39	0.0	-53.03	305.06	0.41	-52.62
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CC1	REAL250004952942	0	35	0.0	-41.55	286.63	1.82	-39.73
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](N)CCSC)CC1	REAL250004952943	0	34	-1.0	-48.66	306.71	0.56	-48.10
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC)CC1	REAL250004952943	1	35	0.0	-48.44	307.85	0.86	-47.58
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](N)C2=CC=CC=C2)CC1	REAL250004952944	0	34	-1.0	-53.18	298.00	1.55	-51.63
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CC1	REAL250004952945	0	35	0.0	-41.48	286.64	1.82	-39.66
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CCSC)CC1	REAL250004952946	0	34	-1.0	-48.65	306.71	0.56	-48.09
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC)CC1	REAL250004952946	1	35	0.0	-48.45	307.84	0.86	-47.59
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC)CC1	REAL250004952947	0	36	-1.0	-50.68	288.26	0.64	-50.04
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC)CC1	REAL250004952947	1	37	0.0	-44.98	291.47	0.96	-44.02
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CC1	REAL250004952948	0	33	0.0	-72.69	280.06	1.69	-71.00
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CC1	REAL250004952949	0	35	0.0	-41.03	287.48	1.88	-39.15
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]C2)CC1	REAL250004952950	0	41	0.0	-69.76	326.27	3.06	-66.70
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)CC1	REAL250004952951	0	33	0.0	-66.03	278.24	0.33	-65.70
C=CC1(S(=O)(=O)[N-]C(=O)C2CNCCO2)CC1	REAL250004952951	1	32	-1.0	-54.55	275.06	-1.03	-55.58
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CC2=CC=CC=C2)CC1	REAL250004952952	0	37	-1.0	-48.84	321.78	2.33	-46.51
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]CC2)CC1	REAL250004952953	0	41	0.0	-73.48	326.30	3.07	-70.41
C=CC1(S(=O)(=O)[N-]C(=O)COC2CCC[NH2+]C2)CC1	REAL250004952954	0	39	0.0	-72.48	320.42	1.99	-70.49
C=CC1(S(=O)(=O)[N-]C(=O)C2CSCN2)CC1	REAL250004952955	0	29	-1.0	-47.92	264.64	-0.55	-48.47
C=CC1(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CC1	REAL250004952955	1	30	0.0	-43.40	267.79	0.88	-42.52
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CCOC)CC1	REAL250004952956	0	34	-1.0	-48.85	295.67	-1.62	-50.47
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCOC)CC1	REAL250004952956	1	35	0.0	-47.75	296.80	-1.31	-49.06
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CCCC)CC1	REAL250004952957	0	36	-1.0	-48.10	305.00	0.87	-47.23
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC)CC1	REAL250004952957	1	37	0.0	-45.51	306.12	1.17	-44.34
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=CC=C2)CC1	REAL250004952958	0	34	-1.0	-53.20	297.99	1.55	-51.65
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)CC1	REAL250004952959	0	38	0.0	-67.90	303.83	2.33	-65.57
C=CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])C2=CC=CC=C2)CC1	REAL250004952960	0	38	0.0	-52.82	311.91	3.15	-49.67
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)CC1	REAL250004952961	0	38	0.0	-55.25	299.91	1.99	-53.26
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)CC1	REAL250004952962	0	38	0.0	-44.49	299.86	2.24	-42.25
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)CC1	REAL250004952963	0	35	0.0	-55.18	286.35	1.37	-53.81
C=CC1(S(=O)(=O)[N-]C(=O)C2(CC)CC[NH2+]C2)CC1	REAL250004952964	0	38	0.0	-52.61	302.71	2.20	-50.41
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(N)=C2)CC1	REAL250004952965	0	31	-1.0	-51.76	283.81	1.88	-49.88
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)CC1	REAL250004952966	0	38	0.0	-79.65	306.80	1.29	-78.36
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)CC1	REAL250004952967	0	38	0.0	-60.91	300.26	1.09	-59.82
C=CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)CC1	REAL250004952968	0	37	0.0	-41.34	294.84	1.08	-40.26
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)CC1	REAL250004952969	0	30	-1.0	-54.67	273.24	0.87	-53.80
C=CC1(S(=O)(=O)[N-]C(=O)C2COCCN2)CC1	REAL250004952970	0	32	-1.0	-49.95	275.04	-1.83	-51.78
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)CC1	REAL250004952971	0	35	0.0	-46.91	285.60	1.77	-45.14
C=CC1(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)CC1	REAL250004952972	0	36	0.0	-41.08	295.20	0.22	-40.86
C=CC1(S(=O)(=O)[N-]C(=O)CC2COCCN2)CC1	REAL250004952972	1	35	-1.0	-53.34	294.65	-0.88	-54.22
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)CC1	REAL250004952973	0	32	-1.0	-49.43	274.34	-1.87	-51.30
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N)S2)CC1	REAL250004952974	0	27	-1.0	-55.09	264.68	-0.07	-55.16
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSC(CN)=N2)CC1	REAL250004952975	0	30	-1.0	-56.99	286.88	-1.57	-58.56
C=CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C[NH3+])=N2)CC1	REAL250004952975	1	31	0.0	-83.74	290.35	-1.18	-84.92
C=CC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])CC1	REAL250004952976	0	37	0.0	-64.84	300.95	0.82	-64.02
C=CC1(S(=O)(=O)[N-]C(=O)CNCC(F)(F)F)CC1	REAL250004952977	0	30	-1.0	-50.04	282.72	0.13	-49.91
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(N)S2)CC1	REAL250004952978	0	30	-1.0	-54.58	281.75	0.50	-54.08
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC)CC1	REAL250004952979	0	38	0.0	-44.21	325.44	1.70	-42.51
C=CCC1(C(=O)[N-]S(=O)(=O)C2(C=C)CC2)CCC[NH2+]1	REAL250004952980	0	39	0.0	-48.96	317.48	3.13	-45.83
C=CC1(S(=O)(=O)[N-]C(=O)CN2CCNCC2=O)CC1	REAL250004952981	0	35	-1.0	-61.85	301.42	-0.99	-62.84
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)CC1	REAL250004952982	0	38	0.0	-39.76	298.11	2.32	-37.44
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2O)CC1	REAL250004952983	0	32	-1.0	-59.61	287.01	0.16	-59.45
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)CC1	REAL250004952984	0	32	0.0	-83.23	287.03	0.04	-83.19
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)CC1	REAL250004952984	1	31	-1.0	-55.15	283.57	-0.37	-55.52
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)CC1	REAL250004952985	0	36	0.0	-47.94	292.81	1.83	-46.11
C=CC1(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CC1	REAL250004952986	0	32	0.0	-59.47	273.49	0.84	-58.63
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)CC1	REAL250004952987	0	37	0.0	-62.85	299.14	-0.81	-63.66
C=CC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CCCO2)CC1	REAL250004952988	0	39	0.0	-43.22	323.04	1.37	-41.85
C=CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CC1	REAL250004952989	0	35	0.0	-41.84	292.18	1.21	-40.63
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2N)CC1	REAL250004952990	0	31	-1.0	-47.63	279.44	2.14	-45.49
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=CC=C2C)CC1	REAL250004952991	0	37	-1.0	-49.44	310.86	2.55	-46.89
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=C(C)C=C2)CC1	REAL250004952992	0	37	-1.0	-53.57	319.40	2.22	-51.35
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)CC1	REAL250004952993	0	36	0.0	-60.59	297.68	1.98	-58.61
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)CC1	REAL250004952994	0	30	-1.0	-49.59	272.33	-0.45	-50.04
C=CC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])CC1	REAL250004952995	0	37	0.0	-70.35	291.56	0.76	-69.59
C=CC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)CC1	REAL250004952996	0	36	0.0	-57.39	298.21	2.18	-55.21
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC2(F)F)CC1	REAL250004952997	0	35	0.0	-73.23	295.27	1.72	-71.51
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)CC1	REAL250004952998	0	39	0.0	-47.12	321.42	2.93	-44.19
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)CC1	REAL250004952999	0	33	0.0	-71.71	294.44	-0.86	-72.57
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(CN)N=C2)CC1	REAL250004952999	1	32	-1.0	-48.44	290.97	-1.26	-49.70
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)CC1	REAL250004953000	0	31	-1.0	-51.17	275.27	0.63	-50.54
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)CC1	REAL250004953001	0	31	-1.0	-61.49	281.76	0.22	-61.27
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(N)=CC=C2C)CC1	REAL250004953002	0	34	-1.0	-56.11	294.37	2.39	-53.72
C=CC1(S(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C)CC1	REAL250004953003	0	43	0.0	-40.20	333.48	3.31	-36.89
C=CC1(S(=O)(=O)[N-]C(=O)C(NC)C2=CN(C)N=C2)CC1	REAL250004953004	0	37	-1.0	-58.25	325.18	0.15	-58.10
C=CC1(S(=O)(=O)[N-]C(=O)C([NH2+]C)C2=CN(C)N=C2)CC1	REAL250004953004	1	38	0.0	-46.20	324.00	1.36	-44.84
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)CC1	REAL250004953005	0	39	0.0	-57.34	319.95	0.62	-56.72
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CC(C)CC)CC1	REAL250004953006	0	39	-1.0	-48.39	318.93	1.25	-47.14
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC)CC1	REAL250004953006	1	40	0.0	-44.92	320.44	1.55	-43.37
C=CC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)CC1	REAL250004953007	0	37	0.0	-41.70	306.24	2.46	-39.24
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CC2=NC=CC=N2)CC1	REAL250004953008	0	35	-1.0	-53.07	312.34	-0.56	-53.63
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCC2)CC1	REAL250004953009	0	35	0.0	-49.67	284.73	1.90	-47.77
C=CC1(S(=O)(=O)[N-]C(=O)C(C)[NH2+]CCC)CC1	REAL250004953010	0	37	0.0	-40.80	305.36	2.28	-38.52
C=CC1(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)CC1	REAL250004953011	0	35	0.0	-39.28	295.59	2.24	-37.04
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2=CSC=N2)CC1	REAL250004953012	0	30	-1.0	-57.28	285.63	-1.54	-58.82
C=CC1(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)CC1	REAL250004953013	0	36	0.0	-71.23	298.12	0.91	-70.32
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)CC1	REAL250004953014	0	38	0.0	-43.46	296.33	2.36	-41.10
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)CC1	REAL250004953015	0	34	0.0	-86.59	303.65	-1.67	-88.26
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CC1	REAL250004953016	0	35	0.0	-66.17	287.63	1.65	-64.52
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)CC1	REAL250004953017	0	33	0.0	-65.89	278.27	0.33	-65.56
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)CC1	REAL250004953017	1	32	-1.0	-54.43	275.05	-1.03	-55.46
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)CC1	REAL250004953018	0	30	-1.0	-59.01	274.28	0.75	-58.26
C=CC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CC1	REAL250004953019	0	35	0.0	-45.30	287.06	0.78	-44.52
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)CC1	REAL250004953020	0	36	0.0	-46.21	292.26	0.09	-46.12
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CNCCO2)CC1	REAL250004953020	1	35	-1.0	-48.55	289.13	-1.26	-49.81
C=CC1(S(=O)(=O)[N-]C(=O)C2CNC3=CC=CC=C32)CC1	REAL250004953021	0	35	-1.0	-54.26	302.69	2.77	-51.49
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)CC1	REAL250004953022	0	34	-1.0	-51.59	291.41	0.87	-50.72
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CC1	REAL250004953022	1	35	0.0	-44.41	296.21	1.14	-43.27
C=CC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)CC1	REAL250004953023	0	38	0.0	-67.88	310.04	2.42	-65.46
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C[NH2+]CC3=C2)CC1	REAL250004953024	0	36	0.0	-84.09	307.19	3.22	-80.87
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)CC1	REAL250004953025	0	29	-1.0	-56.98	268.99	-1.11	-58.09
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004953026	0	37	-1.0	-51.26	315.86	1.40	-49.86
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004953026	1	38	0.0	-45.30	318.94	1.73	-43.57
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)CC1	REAL250004953027	0	33	0.0	-65.86	278.23	0.34	-65.52
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)CC1	REAL250004953027	1	32	-1.0	-54.44	275.06	-1.02	-55.46
C=CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)CC1	REAL250004953028	0	40	0.0	-41.14	310.77	1.46	-39.68
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)CC1	REAL250004953029	0	38	0.0	-56.03	294.10	2.15	-53.88
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)CC1	REAL250004953030	0	34	-1.0	-48.58	288.71	0.53	-48.05
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CC1	REAL250004953030	1	35	0.0	-45.87	290.93	0.84	-45.03
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2N)CC1	REAL250004953031	0	34	-1.0	-51.68	297.38	2.46	-49.22
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCNC3=C2)CC1	REAL250004953032	0	35	-1.0	-59.17	303.27	3.08	-56.09
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)CC1	REAL250004953033	0	38	0.0	-50.06	296.16	2.30	-47.76
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)CC1	REAL250004953034	0	30	-1.0	-60.51	274.15	-0.11	-60.62
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])CC1	REAL250004953035	0	35	0.0	-43.79	295.56	1.98	-41.81
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)CC1	REAL250004953036	0	38	0.0	-72.19	297.46	2.10	-70.09
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)CC1	REAL250004953037	0	38	0.0	-45.24	299.96	2.20	-43.04
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)CC1	REAL250004953038	0	38	0.0	-61.58	296.83	2.29	-59.29
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)CC1	REAL250004953039	0	34	0.0	-70.51	299.43	0.09	-70.42
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(CN)=C2)CC1	REAL250004953039	1	33	-1.0	-53.57	295.97	-0.31	-53.88
C=CC1(S(=O)(=O)[N-]C(=O)CCCC[NH2+]C)CC1	REAL250004953040	0	37	0.0	-68.32	309.83	2.31	-66.01
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCC[NH3+])N=N2)CC1	REAL250004953041	0	37	0.0	-86.33	325.15	-0.91	-87.24
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)[NH3+])C=C2)CC1	REAL250004953042	0	38	0.0	-86.47	321.81	2.66	-83.81
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2CCN3)CC1	REAL250004953043	0	35	-1.0	-57.53	301.22	3.03	-54.50
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=N2)CC1	REAL250004953044	0	33	-1.0	-59.53	294.24	0.75	-58.78
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(NC)=C2)CC1	REAL250004953045	0	34	-1.0	-57.82	298.28	2.69	-55.13
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CCC(C)C)CC1	REAL250004953046	0	39	-1.0	-48.37	322.57	1.38	-46.99
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)CC1	REAL250004953046	1	40	0.0	-45.78	323.69	1.69	-44.09
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])CC1	REAL250004953047	0	38	0.0	-64.68	307.56	1.36	-63.32
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2[NH2+]C3)CC1	REAL250004953048	0	39	0.0	-62.45	302.66	2.47	-59.98
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)CC1	REAL250004953049	0	40	0.0	-41.23	310.76	1.47	-39.76
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC(C)(C)C[NH2+]2)CC1	REAL250004953050	0	41	0.0	-40.25	327.81	2.96	-37.29
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)CC1	REAL250004953051	0	29	-1.0	-45.52	264.62	-0.49	-46.01
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CC1	REAL250004953051	1	30	0.0	-41.62	269.05	0.87	-40.75
C=CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)CC1	REAL250004953052	0	35	0.0	-43.11	288.18	1.61	-41.50
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3CC[NH2+]CC3)CC2)CC1	REAL250004953053	0	42	0.0	-59.87	331.70	3.71	-56.16
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)CC1	REAL250004953054	0	31	-1.0	-52.36	275.27	-4.54	-56.90
C=CC1(S(=O)(=O)[N-]C(=O)C2(N)CCC(C)C2)CC1	REAL250004953055	0	37	-1.0	-49.87	301.98	1.04	-48.83
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)CC1	REAL250004953055	1	38	0.0	-53.15	306.84	1.38	-51.77
C=CC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC2(C)C)CC1	REAL250004953056	0	40	-1.0	-50.92	314.61	1.84	-49.08
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2(C)C)CC1	REAL250004953056	1	41	0.0	-51.93	315.56	2.04	-49.89
C=CC1(S(=O)(=O)[N-]C(=O)C2NOC3CCCC32)CC1	REAL250004953057	0	36	-1.0	-51.42	295.09	0.89	-50.53
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2CCOC2)CC1	REAL250004953058	0	35	-1.0	-47.00	293.64	-1.13	-48.13
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)CC1	REAL250004953058	1	36	0.0	-48.76	292.71	-1.10	-49.86
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC)CC1	REAL250004953059	0	40	0.0	-42.47	315.37	1.62	-40.85
C=CC1(S(=O)(=O)[N-]C(=O)CC[C@@H]2CCCC[NH2+]2)CC1	REAL250004953060	0	41	0.0	-59.85	326.33	3.33	-56.52
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC[NH3+])C=C2)CC1	REAL250004953061	0	38	0.0	-92.12	325.62	2.73	-89.39
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC)CC1	REAL250004953062	0	36	-1.0	-56.35	315.48	0.11	-56.24
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC)CC1	REAL250004953062	1	37	0.0	-55.47	318.57	0.44	-55.03
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC)CC1	REAL250004953063	0	33	-1.0	-47.97	295.54	-0.62	-48.59
C=CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCCC2)CC1	REAL250004953064	0	41	0.0	-65.61	325.90	2.14	-63.47
C=CC1(S(=O)(=O)[N-]C(=O)C2NCCC3=C2C=CO3)CC1	REAL250004953065	0	35	-1.0	-54.25	297.23	0.61	-53.64
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])CC1	REAL250004953066	0	33	0.0	-40.87	273.58	-1.74	-42.61
C=CC1(S(=O)(=O)[N-]C(=O)C2C3NCCOC32)CC1	REAL250004953067	0	33	-1.0	-49.55	272.47	-1.15	-50.70
C=CC1(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)CC1	REAL250004953067	1	34	0.0	-59.30	286.09	-0.03	-59.33
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC)CC1	REAL250004953068	0	35	0.0	-41.65	295.15	-1.20	-42.85
C=CC1(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)CC1	REAL250004953069	0	36	0.0	-59.09	294.42	2.35	-56.74
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC)CC1	REAL250004953070	0	37	0.0	-44.47	313.86	0.52	-43.95
C=CC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC2C)CC1	REAL250004953071	0	37	-1.0	-52.80	296.42	0.89	-51.91
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)CC1	REAL250004953071	1	38	0.0	-52.21	300.40	1.19	-51.02
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(N)C(C)=NS2)CC1	REAL250004953072	0	30	-1.0	-51.11	280.03	0.16	-50.95
C=CC1(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)CC1	REAL250004953073	0	38	0.0	-61.16	302.64	1.81	-59.35
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])N=NN2C)CC1	REAL250004953074	0	34	0.0	-44.34	291.77	-1.55	-45.89
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CN)N=NN2C)CC1	REAL250004953074	1	33	-1.0	-48.46	291.45	-1.84	-50.30
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC2(C)C)CC1	REAL250004953075	0	41	0.0	-62.97	311.19	2.35	-60.62
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)CC1	REAL250004953076	0	34	0.0	-77.79	299.12	0.13	-77.66
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F)CC1	REAL250004953077	0	30	-1.0	-43.81	278.71	-0.12	-43.93
C=CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])C2CCOC2)CC1	REAL250004953078	0	39	0.0	-69.41	306.04	-0.70	-70.11
C=CC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCCC[NH2+]2)CC1	REAL250004953079	0	41	0.0	-59.92	326.34	3.32	-56.60
C=CC1(S(=O)(=O)[N-]C(=O)C2(N)CCC(C)(C)C2)CC1	REAL250004953080	0	40	-1.0	-51.07	321.03	1.68	-49.39
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)(C)C2)CC1	REAL250004953080	1	41	0.0	-53.05	324.74	1.79	-51.26
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)OC3)CC1	REAL250004953081	0	37	0.0	-76.67	310.70	-0.63	-77.30
C=CC1(S(=O)(=O)[N-]C(=O)C2(N)CC(OC)C2)CC1	REAL250004953082	0	35	-1.0	-50.01	299.42	-0.96	-50.97
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC(OC)C2)CC1	REAL250004953082	1	36	0.0	-56.52	302.29	-0.87	-57.39
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2C[NH3+])CC1	REAL250004953083	0	41	0.0	-59.72	313.98	1.75	-57.97
C=CC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])C2CCC2)CC1	REAL250004953084	0	41	0.0	-56.25	324.01	2.30	-53.95
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C(F)F)CC1	REAL250004953085	0	35	0.0	-56.68	299.41	1.67	-55.01
C=CC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)CC1	REAL250004953086	0	36	0.0	-78.22	298.88	-0.01	-78.23
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3C[NH2+]CCN3C=N2)CC1	REAL250004953087	0	36	0.0	-75.75	304.47	2.20	-73.55
C=CC1(S(=O)(=O)[N-]C(=O)C2=C3CNCCN3C=N2)CC1	REAL250004953087	1	35	-1.0	-64.01	301.46	0.86	-63.15
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](N)CC2=CC=CC=N2)CC1	REAL250004953088	0	36	-1.0	-55.11	312.11	1.18	-53.93
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCC3)CC1	REAL250004953089	0	39	0.0	-61.62	311.49	2.48	-59.14
C=CC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)CC1	REAL250004953090	0	38	0.0	-60.93	310.50	2.69	-58.24
C=CC1(S(=O)(=O)[N-]C(=O)[C@H](N)CCCC)CC1	REAL250004953091	0	36	-1.0	-48.17	304.97	0.88	-47.29
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCCC)CC1	REAL250004953091	1	37	0.0	-45.63	306.10	1.18	-44.45
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CC=NC=C2)CC1	REAL250004953092	0	36	-1.0	-47.72	316.71	0.57	-47.15
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)CC1	REAL250004953093	0	30	-1.0	-53.48	273.62	0.88	-52.60
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CC2CC=CCC2)CC1	REAL250004953094	0	41	-1.0	-50.80	319.04	2.17	-48.63
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC=CCC2)CC1	REAL250004953094	1	42	0.0	-44.83	335.88	2.74	-42.09
C=CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCOC2)CC1	REAL250004953095	0	39	0.0	-64.97	317.17	-0.41	-65.38
C=CC1(S(=O)(=O)[N-]C(=O)CC[C@]2(C)CCC[NH2+]2)CC1	REAL250004953096	0	41	0.0	-59.24	325.15	2.82	-56.42
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC(OC)C2)CC1	REAL250004953097	0	39	0.0	-53.89	318.18	0.85	-53.04
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]2(N)CC[C@H](O)C2)CC1	REAL250004953098	0	35	-1.0	-52.58	292.91	-2.94	-55.52
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)CC1	REAL250004953098	1	36	0.0	-51.85	297.91	-2.63	-54.48
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C[NH2+]2)CC1	REAL250004953099	0	41	0.0	-39.76	320.46	3.00	-36.76
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)CC1	REAL250004953100	0	34	-1.0	-48.81	290.38	0.36	-48.45
C=CC1(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)CC1	REAL250004953101	0	34	0.0	-47.34	284.53	-0.50	-47.84
C=CC1(S(=O)(=O)[N-]C(=O)C23COC(CN2)C3)CC1	REAL250004953101	1	33	-1.0	-49.67	281.62	-1.71	-51.38
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC23CCC3)CC1	REAL250004953102	0	42	0.0	-63.54	322.82	3.29	-60.25
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250004953103	0	35	0.0	-70.61	288.51	0.65	-69.96
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CN2C=NC=N2)CC1	REAL250004953104	0	33	-1.0	-48.26	296.72	1.17	-47.09
C=CC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CC1	REAL250004953105	0	33	0.0	-67.69	277.51	1.67	-66.02
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC3=CNN=C32)CC1	REAL250004953106	0	36	0.0	-65.90	302.75	0.24	-65.66
C=CC1(S(=O)(=O)[N-]C(=O)C2CNCC3=CNN=C32)CC1	REAL250004953106	1	35	-1.0	-57.78	299.59	-1.09	-58.87
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3[NH3+])CC1	REAL250004953107	0	39	0.0	-82.61	306.21	1.81	-80.80
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CC1	REAL250004953108	0	35	0.0	-62.99	286.05	1.61	-61.38
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CS2)CC1	REAL250004953109	0	32	0.0	-46.32	289.07	0.90	-45.42
C=CC1(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)CC1	REAL250004953110	0	36	0.0	-71.51	303.65	1.27	-70.24
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C2CC2)CC1	REAL250004953111	0	39	0.0	-65.35	316.16	2.87	-62.48
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)CC1	REAL250004953112	0	39	0.0	-46.44	303.63	2.53	-43.91
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2=C(C)N(C)N=C2)CC1	REAL250004953113	0	37	-1.0	-52.99	317.67	-0.03	-53.02
C=CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2OC)CC1	REAL250004953114	0	39	0.0	-71.34	317.49	1.46	-69.88
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)CC1	REAL250004953115	0	32	0.0	-53.05	283.44	-0.07	-53.12
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)CC1	REAL250004953115	1	31	-1.0	-56.53	279.98	-0.48	-57.01
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)C[NH2+]2)CC1	REAL250004953116	0	42	0.0	-39.68	334.55	3.60	-36.08
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)CC1	REAL250004953117	0	39	0.0	-41.36	310.02	2.83	-38.53
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)CC1	REAL250004953118	0	38	0.0	-49.15	300.71	2.15	-47.00
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC[C@H]([NH3+])CC2)CC1	REAL250004953119	0	41	0.0	-74.06	317.98	2.16	-71.90
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC3(CC3)C[NH2+]2)CC1	REAL250004953120	0	39	0.0	-39.48	319.49	3.17	-36.31
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N)N=C2C)CC1	REAL250004953121	0	32	-1.0	-48.92	284.87	1.87	-47.05
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2CC(F)(F)C2)CC1	REAL250004953122	0	34	-1.0	-49.36	301.21	0.79	-48.57
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC(F)(F)C2)CC1	REAL250004953122	1	35	0.0	-50.29	304.40	1.10	-49.19
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]2(N)C[C@H](OC)C2)CC1	REAL250004953123	0	35	-1.0	-50.14	298.60	-1.17	-51.31
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])C[C@H](OC)C2)CC1	REAL250004953123	1	36	0.0	-49.94	301.86	-0.90	-50.84
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC[NH2+]CC2)CC1	REAL250004953124	0	42	0.0	-62.35	330.36	3.19	-59.16
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2=CN(C)N=C2C)CC1	REAL250004953125	0	37	-1.0	-53.38	323.30	-0.34	-53.72
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CC2CCOC2)CC1	REAL250004953126	0	38	-1.0	-52.18	313.79	-0.71	-52.89
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CCOC2)CC1	REAL250004953126	1	39	0.0	-48.39	316.88	-0.39	-48.78
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)CC1	REAL250004953127	0	38	0.0	-43.44	296.33	2.36	-41.08
C=CC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCSC2)CC1	REAL250004953128	0	36	0.0	-42.51	301.10	1.25	-41.26
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)CC1	REAL250004953129	0	38	0.0	-63.42	306.89	2.21	-61.21
C=CC1(S(=O)(=O)[N-]C(=O)CSCC[NH3+])CC1	REAL250004953130	0	32	0.0	-76.62	289.62	0.22	-76.40
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CC1	REAL250004953131	0	35	0.0	-41.56	287.99	1.42	-40.14
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CC1	REAL250004953132	0	35	0.0	-41.94	292.18	1.22	-40.72
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)CC1	REAL250004953133	0	35	0.0	-41.93	294.48	1.99	-39.94
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C(=C)F)C[NH2+]C2)CC1	REAL250004953134	0	36	0.0	-60.74	300.83	1.57	-59.17
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]C2(C)C)CC1	REAL250004953135	0	41	0.0	-62.39	321.74	2.60	-59.79
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C=C)CC[NH2+]CC2)CC1	REAL250004953136	0	42	0.0	-68.05	320.86	2.84	-65.21
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCCC3)C[NH2+]2)CC1	REAL250004953137	0	42	0.0	-42.75	329.07	3.25	-39.50
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)CC1	REAL250004953138	0	38	0.0	-48.00	300.87	2.26	-45.74
C=CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]C[C@@H]3CCCC[C@H]23)CC1	REAL250004953139	0	42	0.0	-43.98	328.07	3.28	-40.70
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)C[NH2+]2)CC1	REAL250004953140	0	42	0.0	-40.05	330.47	3.61	-36.44
C=CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)CC1	REAL250004953141	0	32	0.0	-50.21	281.81	-0.13	-50.34
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2CC2CC2)CC1	REAL250004953142	0	42	0.0	-64.90	340.81	3.72	-61.18
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2CC3CCC2C3)CC1	REAL250004953143	0	41	-1.0	-49.31	319.06	2.62	-46.69
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CCC2C3)CC1	REAL250004953143	1	42	0.0	-44.89	311.77	2.43	-42.46
C=CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)CC1	REAL250004953144	0	38	0.0	-46.03	299.97	2.19	-43.84
C=CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C(C)[NH3+])CC1	REAL250004953145	0	34	0.0	-53.52	299.31	-0.17	-53.69
C=CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C(C)N)CC1	REAL250004953145	1	33	-1.0	-49.85	296.11	-0.53	-50.38
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)CC1	REAL250004953146	0	36	-1.0	-49.76	291.86	0.55	-49.21
C=CC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)CC1	REAL250004953146	1	37	0.0	-49.26	292.83	0.81	-48.45
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)CC1	REAL250004953147	0	39	0.0	-42.02	315.17	2.79	-39.23
C=CC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)CC1	REAL250004953148	0	35	0.0	-49.62	291.23	1.49	-48.13
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)CC1	REAL250004953149	0	38	0.0	-46.01	299.95	2.19	-43.82
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3)CCC2[NH3+])CC1	REAL250004953150	0	42	0.0	-51.16	326.79	3.46	-47.70
C=CC1(S(=O)(=O)[N-]C(=O)C2(N)CC(C(F)F)C2)CC1	REAL250004953151	0	34	-1.0	-46.76	300.83	0.79	-45.97
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC(C(F)F)C2)CC1	REAL250004953151	1	35	0.0	-50.35	300.43	0.97	-49.38
C=CC1(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])CC1	REAL250004953152	0	35	0.0	-69.53	299.84	-0.96	-70.49
C=CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)CC1	REAL250004953153	0	36	0.0	-44.31	296.12	2.46	-41.85
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC[NH2+]CC3)CC2)CC1	REAL250004953154	0	40	0.0	-76.24	328.41	3.61	-72.63
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C[NH3+])CC2)CC1	REAL250004953155	0	41	0.0	-84.13	325.06	2.05	-82.08
C=CC1(S(=O)(=O)[N-]C(=O)C2(N)CCCCCC2)CC1	REAL250004953156	0	40	-1.0	-50.61	307.30	2.30	-48.31
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCCCC2)CC1	REAL250004953156	1	41	0.0	-50.11	301.67	1.95	-48.16
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)CC1	REAL250004953157	0	39	0.0	-45.92	302.08	2.71	-43.21
C=CC1(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)CC1	REAL250004953158	0	31	-1.0	-57.13	281.52	-0.21	-57.34
C=CC1(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)CC1	REAL250004953159	0	36	0.0	-70.52	303.48	1.24	-69.28
C=CC1(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])CC1	REAL250004953160	0	35	0.0	-69.18	295.56	0.85	-68.33
C=CC1(S(=O)(=O)[N-]C(=O)CC[C@@H]2C[C@H]([NH3+])C2)CC1	REAL250004953161	0	38	0.0	-74.71	314.42	1.62	-73.09
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C=C)CC2)CC[NH2+]CC1	REAL250004953162	0	40	0.0	-54.76	323.51	3.36	-51.40
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CC1	REAL250004953163	0	35	0.0	-76.27	292.69	0.79	-75.48
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CC1	REAL250004953164	0	35	0.0	-54.45	287.43	0.59	-53.86
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC)CC1	REAL250004953165	0	33	-1.0	-49.83	295.53	-0.56	-50.39
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC)CC1	REAL250004953165	1	34	0.0	-39.56	296.26	-0.22	-39.78
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]C3(CC3)C2)CC1	REAL250004953166	0	42	0.0	-60.81	335.67	3.60	-57.21
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)CC1	REAL250004953167	0	39	0.0	-73.48	316.53	2.27	-71.21
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)CC1	REAL250004953168	0	38	0.0	-38.73	307.20	2.61	-36.12
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)CC1	REAL250004953169	0	39	0.0	-43.70	296.60	2.40	-41.30
C=CC1(S(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)CC1	REAL250004953170	0	39	0.0	-70.56	310.11	2.91	-67.65
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2CCCCO2)CC1	REAL250004953171	0	38	-1.0	-54.11	312.46	-0.22	-54.33
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]3)CC1	REAL250004953172	0	39	0.0	-58.87	316.58	2.70	-56.17
C=CC1(S(=O)(=O)[N-]C(=O)CCC([NH3+])CC)CC1	REAL250004953173	0	37	0.0	-65.47	303.02	1.19	-64.28
C=CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CC1	REAL250004953174	0	35	0.0	-66.05	293.50	1.09	-64.96
C=CC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC3CC32)CC1	REAL250004953175	0	38	-1.0	-54.15	307.21	1.76	-52.39
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)CC1	REAL250004953175	1	39	0.0	-51.22	309.76	1.84	-49.38
C=CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C[NH3+])C=C2)CC1	REAL250004953176	0	38	0.0	-79.32	326.48	2.53	-76.79
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250004953177	0	38	0.0	-69.94	306.79	1.28	-68.66
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC)CC1	REAL250004953178	0	34	-1.0	-54.23	290.49	-1.52	-55.75
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CC2=CN(C)N=C2)CC1	REAL250004953179	0	37	-1.0	-53.79	322.79	0.02	-53.77
C=CC1(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)CC1	REAL250004953180	0	38	0.0	-56.02	305.65	2.08	-53.94
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)CC1	REAL250004953181	0	38	0.0	-41.80	308.58	2.16	-39.64
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)CC1	REAL250004953182	0	38	0.0	-41.90	308.58	2.15	-39.75
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)CC1	REAL250004953183	0	36	0.0	-51.83	291.58	-0.46	-52.29
C=CC1(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)CC1	REAL250004953184	0	32	-1.0	-50.29	275.36	0.40	-49.89
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CC1	REAL250004953184	1	33	0.0	-51.18	279.06	0.64	-50.54
C=CC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2C[NH2+]CC3)CC1	REAL250004953185	0	35	0.0	-71.36	300.32	1.38	-69.98
C=CC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2CNCC3)CC1	REAL250004953185	1	34	-1.0	-57.92	297.34	0.03	-57.89
C=CC1(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CC1	REAL250004953186	0	31	0.0	-68.34	273.08	-0.31	-68.65
C=CC1(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)CC1	REAL250004953187	0	40	0.0	-57.10	315.79	1.96	-55.14
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC[NH2+]2)CC1	REAL250004953188	0	41	0.0	-59.26	318.33	2.91	-56.35
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)CC[NH2+]2)CC1	REAL250004953189	0	42	0.0	-41.47	331.21	3.52	-37.95
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2CCCC2)CC1	REAL250004953190	0	37	-1.0	-48.36	298.70	1.21	-47.15
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)CC1	REAL250004953190	1	38	0.0	-45.98	302.52	1.56	-44.42
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2CC(C)(C)C2)CC1	REAL250004953191	0	40	-1.0	-49.09	329.68	1.65	-47.44
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC(C)(C)C2)CC1	REAL250004953191	1	41	0.0	-45.86	329.39	1.93	-43.93
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2CC3(CCC3)C2)CC1	REAL250004953192	0	41	-1.0	-49.04	337.14	2.45	-46.59
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3(CCC3)C2)CC1	REAL250004953192	1	42	0.0	-46.87	339.95	2.77	-44.10
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3C[NH3+])CC1	REAL250004953193	0	42	0.0	-45.79	316.62	2.05	-43.74
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F)CC1	REAL250004953194	0	30	-1.0	-46.37	276.00	-0.46	-46.83
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC3(CCC3)C2)CC1	REAL250004953195	0	42	0.0	-57.91	336.38	2.43	-55.48
C=CC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]CC2)CC1	REAL250004953196	0	38	0.0	-49.45	304.72	2.06	-47.39
C=CC1(S(=O)(=O)[N-]C(=O)C23CCC([NH3+])(CC2)CC3)CC1	REAL250004953197	0	42	0.0	-85.51	326.75	1.99	-83.52
C=CC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)CC1	REAL250004953198	0	31	-1.0	-60.13	279.55	-0.40	-60.53
C=CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)CC1	REAL250004953199	0	39	0.0	-44.91	310.02	2.92	-41.99
C=CC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)CC1	REAL250004953200	0	38	0.0	-67.74	307.09	1.14	-66.60
C=CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@@H]2CC[C@H](C3)[NH2+]2)CC1	REAL250004953201	0	40	0.0	-72.67	313.82	3.33	-69.34
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CCOC(C)C)CC1	REAL250004953202	0	40	-1.0	-48.97	337.79	0.10	-48.87
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C)CC1	REAL250004953202	1	41	0.0	-47.86	338.93	0.41	-47.45
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CCOCC)CC1	REAL250004953203	0	37	-1.0	-48.85	317.53	-0.65	-49.50
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCOCC)CC1	REAL250004953203	1	38	0.0	-47.67	318.65	-0.35	-48.02
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)CC1	REAL250004953204	0	38	0.0	-42.84	308.47	2.08	-40.76
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)CC1	REAL250004953205	0	36	0.0	-68.68	299.30	-0.98	-69.66
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(C=C)CC1	REAL250004953206	0	35	0.0	-53.84	301.31	2.13	-51.71
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)CC1	REAL250004953207	0	38	0.0	-67.90	303.83	2.33	-65.57
C=CC1(S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C)CC1	REAL250004953208	0	39	-1.0	-52.74	310.17	1.32	-51.42
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)CC1	REAL250004953208	1	40	0.0	-43.38	312.50	1.65	-41.73
C=CC1(S(=O)(=O)[N-]C(=O)C2CNCC(F)(F)C2)CC1	REAL250004953209	0	34	-1.0	-48.22	294.49	0.44	-47.78
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)CC[NH2+]2)CC1	REAL250004953210	0	35	0.0	-44.00	298.08	1.95	-42.05
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)CCN2)CC1	REAL250004953210	1	34	-1.0	-48.78	294.97	0.67	-48.11
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC3CCC2C3)CC1	REAL250004953211	0	42	0.0	-55.74	321.57	2.01	-53.73
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CC1	REAL250004953212	0	38	0.0	-69.69	306.78	1.28	-68.41
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](C[NH3+])(OC)C2)CC1	REAL250004953213	0	39	0.0	-77.83	315.91	0.51	-77.32
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCCC3)CC1	REAL250004953214	0	42	0.0	-61.43	322.53	2.73	-58.70
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=NN2C)CC1	REAL250004953215	0	34	-1.0	-48.93	300.59	-0.92	-49.85
C=CC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]CC2)CC1	REAL250004953216	0	38	0.0	-70.90	312.88	2.34	-68.56
C=CC1(S(=O)(=O)[N-]C(=O)C2CCCC([NH3+])CC2)CC1	REAL250004953217	0	41	0.0	-79.19	316.71	1.74	-77.45
C=CC1(S(=O)(=O)[N-]C(=O)C(CC(C)C)ON)CC1	REAL250004953218	0	37	-1.0	-50.32	314.24	1.88	-48.44
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)CC1	REAL250004953219	0	34	0.0	-84.26	300.03	0.02	-84.24
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC=CCC[C@H]2[NH3+])CC1	REAL250004953220	0	42	0.0	-56.83	299.58	2.49	-54.34
C=CC1(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)CC1	REAL250004953221	0	30	-1.0	-56.24	278.06	-1.14	-57.38
C=CC1(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)CC1	REAL250004953221	1	31	0.0	-84.78	281.53	-0.74	-85.52
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]2(N)C[C@@H]3CC[C@@H](C3)C2)CC1	REAL250004953222	0	41	-1.0	-50.39	312.46	3.01	-47.38
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])C[C@@H]3CC[C@@H](C3)C2)CC1	REAL250004953222	1	42	0.0	-46.75	317.12	2.54	-44.21
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CC1	REAL250004953223	0	35	0.0	-56.71	286.29	0.80	-55.91
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC(C)(C)C2)CC1	REAL250004953224	0	41	0.0	-54.70	322.63	2.17	-52.53
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)CC1	REAL250004953225	0	39	0.0	-59.59	309.66	2.69	-56.90
C=CC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])CCO2)CC1	REAL250004953226	0	39	0.0	-81.81	318.75	0.59	-81.22
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@@H]2C[C@H]3[NH3+])CC1	REAL250004953227	0	39	0.0	-43.72	298.56	1.93	-41.79
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]CC3)CC1	REAL250004953228	0	42	0.0	-76.81	330.91	3.35	-73.46
C=CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)CC1	REAL250004953229	0	39	0.0	-29.37	310.17	2.09	-27.28
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C(C)SC)CC1	REAL250004953230	0	34	-1.0	-46.98	298.38	0.33	-46.65
C=CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CC1	REAL250004953231	0	33	0.0	-69.52	283.69	0.78	-68.74
C=CC1(S(=O)(=O)[N-]C(=O)C2(N)CC3CCC(C3)C2)CC1	REAL250004953232	0	41	-1.0	-50.49	312.40	3.02	-47.47
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3CCC(C3)C2)CC1	REAL250004953232	1	42	0.0	-52.98	305.82	1.98	-51.00
C=CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CCCNC2)CC1	REAL250004953233	0	35	-1.0	-47.95	300.16	0.38	-47.57
C=CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)CC1	REAL250004953233	1	36	0.0	-55.82	301.96	1.54	-54.28
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC(C)[NH3+])N=C2)CC1	REAL250004953234	0	38	0.0	-71.16	328.60	0.67	-70.49
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(OC)C2)CC1	REAL250004953235	0	39	0.0	-49.21	312.31	0.57	-48.64
C=CC1(S(=O)(=O)[N-]C(=O)CC2COC(C[NH3+])C2)CC1	REAL250004953236	0	39	0.0	-74.27	319.96	-0.20	-74.47
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)CC1	REAL250004953237	0	40	0.0	-42.84	319.35	1.75	-41.09
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)CC1	REAL250004953238	0	36	0.0	-49.24	292.52	0.84	-48.40
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CNC[C@@H](C)O2)CC1	REAL250004953238	1	35	-1.0	-49.00	289.44	-0.49	-49.49
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)CC1	REAL250004953239	0	32	0.0	-70.97	285.78	-1.84	-72.81
C=CC1(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)CC1	REAL250004953239	1	32	0.0	-87.29	285.68	-1.83	-89.12
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)CC1	REAL250004953239	1	31	-1.0	-49.87	282.31	-2.24	-52.11
C=CC1(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)CC1	REAL250004953240	0	38	0.0	-38.96	304.12	2.62	-36.34
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[NH2+]C[C@H]3C2)CC1	REAL250004953241	0	39	0.0	-70.78	310.00	2.50	-68.28
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)CC1	REAL250004953242	0	37	0.0	-41.17	294.44	1.10	-40.07
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)CC1	REAL250004953243	0	37	0.0	-41.14	294.85	1.08	-40.06
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)CC1	REAL250004953244	0	38	0.0	-38.96	304.16	2.62	-36.34
C=CC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)CC1	REAL250004953245	0	36	0.0	-47.98	299.61	1.78	-46.20
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=NS2)CC1	REAL250004953246	0	30	-1.0	-49.16	284.96	-0.67	-49.83
C=CC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)CC1	REAL250004953247	0	40	0.0	-42.73	319.35	1.75	-40.98
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)CC1	REAL250004953248	0	38	0.0	-67.88	303.84	2.32	-65.56
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC[NH2+]C2)CC1	REAL250004953249	0	42	0.0	-58.91	324.89	3.52	-55.39
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)CC1	REAL250004953250	0	36	0.0	-63.98	298.17	2.07	-61.91
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC[NH2+]C2)CC1	REAL250004953251	0	39	0.0	-58.41	317.08	2.47	-55.94
C=CC1(S(=O)(=O)[N-]C(=O)C2(CC)CCC[NH2+]C2)CC1	REAL250004953252	0	41	0.0	-43.25	312.02	3.43	-39.82
C=CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC[NH2+]3)CC2)CC1	REAL250004953253	0	39	0.0	-62.72	314.75	3.47	-59.25
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])CC1	REAL250004953254	0	36	0.0	-44.95	287.12	-1.03	-45.98
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250004953255	0	35	0.0	-55.36	287.65	0.62	-54.74
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC[NH2+]C2)CC1	REAL250004953256	0	41	0.0	-68.36	318.15	2.42	-65.94
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2CC=CCC2)CC1	REAL250004953257	0	38	-1.0	-51.43	304.19	1.76	-49.67
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC=CCC2)CC1	REAL250004953257	1	39	0.0	-46.48	307.39	2.09	-44.39
C=CC1(S(=O)(=O)[N-]C(=O)C2(N)CCSCC2)CC1	REAL250004953258	0	35	-1.0	-45.81	293.78	0.75	-45.06
C=CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCSCC2)CC1	REAL250004953258	1	36	0.0	-51.41	297.07	1.01	-50.40
C=CC1(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)CC1	REAL250004953259	0	34	0.0	-75.97	289.75	-1.54	-77.51
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CSCC)CC1	REAL250004953260	0	34	-1.0	-49.43	305.40	0.64	-48.79
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2F)CC1	REAL250004953261	0	31	-1.0	-61.70	281.98	1.86	-59.84
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]C3)CC1	REAL250004953262	0	39	0.0	-75.14	316.34	2.72	-72.42
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CCC3)CC1	REAL250004953263	0	42	0.0	-57.60	321.57	3.35	-54.25
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(CN)S2)CC1	REAL250004953264	0	30	-1.0	-53.00	287.33	-1.35	-54.35
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])S2)CC1	REAL250004953264	1	31	0.0	-80.94	290.79	-0.94	-81.88
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2C)CC1	REAL250004953265	0	35	0.0	-71.46	300.32	-0.10	-71.56
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2C)CC1	REAL250004953265	1	34	-1.0	-52.34	300.11	-0.39	-52.73
C=CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C)CC1	REAL250004953266	0	43	0.0	-54.18	330.48	2.46	-51.72
C=CC1(S(=O)(=O)[N-]C(=O)C(N)COCC)CC1	REAL250004953267	0	34	-1.0	-49.42	296.31	-1.42	-50.84
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CNC=N2)CC1	REAL250004953268	0	34	-1.0	-54.62	301.64	-0.16	-54.78
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CN=CN2)CC1	REAL250004953268	1	34	-1.0	-50.15	301.31	-0.17	-50.32
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]C3)CC1	REAL250004953269	0	42	0.0	-75.48	330.59	3.38	-72.10
C=CC1(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)CC1	REAL250004953270	0	38	0.0	-55.99	302.19	1.95	-54.04
C=CC1(S(=O)(=O)[N-]C(=O)C2CC2C2CCC[NH2+]C2)CC1	REAL250004953271	0	42	0.0	-75.27	338.09	3.77	-71.50
C=CC1(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])CC1	REAL250004953272	0	34	0.0	-62.83	288.95	0.21	-62.62
C=CC1(S(=O)(=O)[N-]C(=O)C2=NOC(CC[NH3+])=C2)CC1	REAL250004953273	0	34	0.0	-88.06	303.04	0.03	-88.03
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)CC1	REAL250004953274	0	35	0.0	-48.64	288.09	1.12	-47.52
C=CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2=CC=CN=C2)CC1	REAL250004953275	0	37	0.0	-42.95	313.75	0.93	-42.02
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)CC1	REAL250004953276	0	36	0.0	-59.23	294.17	0.94	-58.29
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)CC1	REAL250004953277	0	36	0.0	-69.62	293.45	1.97	-67.65
C=CC1(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)CC1	REAL250004953278	0	36	0.0	-69.38	299.37	-1.00	-70.38
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])CCO2)CC1	REAL250004953279	0	39	0.0	-73.85	311.66	-0.55	-74.40
C=CC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)CC1	REAL250004953280	0	39	0.0	-61.25	307.93	1.91	-59.34
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)CC1	REAL250004953281	0	36	0.0	-71.25	292.35	2.33	-68.92
C=CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)CC1	REAL250004953282	0	39	0.0	-57.51	307.29	2.33	-55.18
C=CC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)CC1	REAL250004953283	0	35	0.0	-68.84	289.93	0.57	-68.27
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)CC1	REAL250004953284	0	36	0.0	-71.41	302.52	1.49	-69.92
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CO[C@H]3C[NH2+]C[C@H]32)CC1	REAL250004953285	0	37	0.0	-54.50	297.50	0.03	-54.47
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)(C)O2)CC1	REAL250004953286	0	39	0.0	-66.44	313.26	1.63	-64.81
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2CNC3)CC1	REAL250004953287	0	32	-1.0	-57.72	286.55	-0.26	-57.98
C=CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)CC1	REAL250004953287	1	33	0.0	-72.17	290.04	1.24	-70.93
C=CC1(S(=O)(=O)[N-]C(=O)C2C3CCCC([NH3+])C32)CC1	REAL250004953288	0	39	0.0	-69.61	315.46	1.91	-67.70
C=CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)CC1	REAL250004953289	0	38	0.0	-55.72	301.18	1.91	-53.81
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)(C)CO2)CC1	REAL250004953290	0	39	0.0	-61.55	314.69	1.54	-60.01
C=CC1(S(=O)(=O)[N-]C(=O)C2CNC(C)(C)CO2)CC1	REAL250004953290	1	38	-1.0	-54.95	311.99	0.33	-54.62
C=CC1(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)CC1	REAL250004953291	0	38	0.0	-66.37	312.93	0.86	-65.51
C=CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)CC1	REAL250004953292	0	36	0.0	-54.99	293.45	1.97	-53.02
C=CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2C[NH2+]C3)CC1	REAL250004953293	0	39	0.0	-72.98	302.66	2.76	-70.22
C=CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)CC1	REAL250004953294	0	36	0.0	-57.22	298.03	2.04	-55.18
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C(C)C)CC1	REAL250004953295	0	41	0.0	-63.90	322.48	2.53	-61.37
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)CC1	REAL250004953296	0	35	0.0	-80.54	296.94	0.80	-79.74
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)CC1	REAL250004953297	0	35	0.0	-71.32	297.91	0.86	-70.46
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CC1	REAL250004953298	0	33	0.0	-78.39	282.45	0.81	-77.58
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2C[NH3+])CC1	REAL250004953299	0	35	0.0	-38.43	301.10	2.00	-36.43
C=CC1(S(=O)(=O)[N-]C(=O)[C@@]23CC[C@@H](C[C@H]2[NH3+])C3)CC1	REAL250004953300	0	39	0.0	-53.16	308.18	1.73	-51.43
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2CCCOC2)CC1	REAL250004953301	0	38	-1.0	-53.65	307.37	-0.56	-54.21
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCOC2)CC1	REAL250004953301	1	39	0.0	-49.30	312.13	0.05	-49.25
C=CC1(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CC1	REAL250004953302	0	33	0.0	-59.26	277.66	1.48	-57.78
C=CC1(S(=O)(=O)[N-]C(=O)C2(N)CC(F)(F)C2)CC1	REAL250004953303	0	31	-1.0	-45.06	279.52	0.13	-44.93
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2NCCO[C@H]2C)CC1	REAL250004953304	0	35	-1.0	-49.20	291.39	-0.84	-50.04
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)CC1	REAL250004953304	1	36	0.0	-40.34	294.60	0.47	-39.87
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)CC1	REAL250004953305	0	36	0.0	-42.04	290.06	2.11	-39.93
C=CC1(S(=O)(=O)[N-]C(=O)C2CC(OC)CC[NH2+]2)CC1	REAL250004953306	0	39	0.0	-44.37	311.75	0.60	-43.77
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H](OCC)C[NH2+]2)CC1	REAL250004953307	0	39	0.0	-42.24	323.24	0.99	-41.25
C=CC1(S(=O)(=O)[N-]C(=O)C(N)C2CC3CC3C2)CC1	REAL250004953308	0	38	-1.0	-48.37	308.25	1.80	-46.57
C=CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CC3C2)CC1	REAL250004953308	1	39	0.0	-47.09	312.26	2.34	-44.75
C=CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=C2)CC1	REAL250004953309	0	35	0.0	-83.42	308.65	-0.16	-83.58
C=CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)CC1	REAL250004953310	0	35	0.0	-57.08	288.00	1.52	-55.56
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953311	0	35	0.0	-69.15	301.99	-0.53	-69.68
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004953312	0	31	-1.0	-51.29	276.46	-1.61	-52.90
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004953312	1	32	0.0	-49.49	280.06	-1.35	-50.84
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953313	0	34	-1.0	-51.81	295.41	-0.87	-52.68
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953313	1	35	0.0	-47.84	298.50	-0.54	-48.38
NOCC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953314	0	29	-1.0	-53.08	269.28	-0.92	-54.00
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953315	0	32	0.0	-46.16	280.68	0.00	-46.16
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC3=NC=CC=C23)CC1	REAL250004953316	0	32	-1.0	-51.57	286.01	-0.75	-52.32
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953317	0	35	0.0	-58.55	302.24	0.56	-57.99
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953318	0	35	0.0	-46.24	297.64	-0.46	-46.70
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004953319	0	31	-1.0	-48.29	276.74	-1.68	-49.97
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004953319	1	32	0.0	-48.94	279.66	-1.29	-50.23
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004953320	0	35	0.0	-45.09	297.55	0.51	-44.58
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004953321	0	31	-1.0	-48.27	276.74	-1.68	-49.95
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004953321	1	32	0.0	-49.46	280.05	-1.35	-50.81
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953322	0	35	0.0	-44.70	302.37	0.85	-43.85
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004953323	0	35	0.0	-45.12	297.57	0.51	-44.61
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953324	0	35	0.0	-64.45	297.89	-0.64	-65.09
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953325	0	35	0.0	-46.74	297.65	-0.47	-47.21
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953326	0	35	0.0	-46.25	297.65	-0.47	-46.72
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953327	0	34	-1.0	-48.55	297.38	-0.85	-49.40
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953327	1	35	0.0	-47.34	298.51	-0.55	-47.89
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004953328	0	35	0.0	-45.01	297.55	0.51	-44.50
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004953329	0	32	-1.0	-54.14	289.48	-0.21	-54.35
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C21	REAL250004953330	0	32	-1.0	-54.14	289.48	-0.21	-54.35
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953331	0	31	-1.0	-47.12	282.68	-1.54	-48.66
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=NC=CC=C12	REAL250004953332	0	33	0.0	-66.22	290.85	-0.56	-66.78
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953333	0	39	0.0	-58.26	314.16	-2.15	-60.41
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953334	0	32	-1.0	-50.73	281.79	-3.78	-54.51
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953334	1	33	0.0	-50.50	282.88	-3.53	-54.03
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953335	0	32	-1.0	-53.91	279.78	-3.86	-57.77
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953335	1	33	0.0	-51.19	282.09	-3.28	-54.47
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953336	0	33	0.0	-48.59	283.32	-3.14	-51.73
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953337	0	31	0.0	-46.87	268.86	-2.57	-49.44
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953338	0	33	0.0	-48.59	283.32	-3.14	-51.73
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)CC12	REAL250004953339	0	35	0.0	-75.43	294.36	-2.65	-78.08
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953340	0	34	0.0	-44.47	285.26	-1.76	-46.23
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)[C@H]2C[C@H]21	REAL250004953341	0	32	0.0	-77.76	279.72	-3.07	-80.83
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC2CCC1CC2	REAL250004953342	0	37	-1.0	-57.86	297.65	-2.52	-60.38
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC2CCC1CC2	REAL250004953342	1	38	0.0	-54.41	300.31	-2.17	-56.58
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004953343	0	34	0.0	-50.98	282.22	-1.95	-52.93
NC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1F	REAL250004953344	0	30	-1.0	-54.79	284.13	-2.80	-57.59
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CCC1CC[NH2+]2	REAL250004953345	0	32	0.0	-51.52	272.58	-2.17	-53.69
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(N)=N1	REAL250004953346	0	27	-1.0	-56.96	260.77	-3.79	-60.75
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CC(C1)C[NH2+]2	REAL250004953347	0	29	0.0	-51.90	258.84	-3.09	-54.99
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CCC(C[NH2+]1)C2	REAL250004953348	0	32	0.0	-50.79	273.93	-2.50	-53.29
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CC1C[NH2+]CCC2	REAL250004953349	0	35	0.0	-70.96	290.73	-1.56	-72.52
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953350	0	38	0.0	-76.79	317.20	-1.83	-78.62
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953351	0	30	-1.0	-50.39	277.41	-3.75	-54.14
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953351	1	31	0.0	-51.84	278.54	-3.46	-55.30
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953352	0	36	0.0	-48.63	304.82	-2.36	-50.99
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004953353	0	28	0.0	-86.27	276.84	-3.40	-89.67
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953354	0	36	0.0	-48.66	304.82	-2.36	-51.02
N#CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC[NH2+]CC1	REAL250004953355	0	35	0.0	-68.63	302.61	-1.93	-70.56
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953356	0	34	0.0	-64.52	291.65	-1.79	-66.31
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953357	0	32	0.0	-45.78	284.93	-2.01	-47.79
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953358	0	38	0.0	-71.97	289.79	-1.75	-73.72
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953359	0	31	0.0	-59.21	268.29	-2.85	-62.06
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CCC[NH2+]CC1	REAL250004953360	0	32	0.0	-76.62	273.51	-1.95	-78.57
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953361	0	36	0.0	-53.12	291.58	-3.40	-56.52
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953362	0	37	0.0	-49.29	290.53	-2.77	-52.06
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953363	0	34	0.0	-63.98	284.55	-2.62	-66.60
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953364	0	33	-1.0	-52.94	299.91	-1.16	-54.10
COCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]C1	REAL250004953365	0	35	0.0	-58.92	299.74	-3.51	-62.43
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953366	0	33	-1.0	-54.64	306.95	-3.02	-57.66
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953366	1	34	0.0	-62.64	308.08	-2.72	-65.36
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953367	0	29	0.0	-83.15	263.53	-3.75	-86.90
CN1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)NCC1=O	REAL250004953368	0	31	-1.0	-49.96	281.71	-5.91	-55.87
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953369	0	31	0.0	-50.76	270.53	-3.31	-54.07
CC(C)C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C(C)[NH3+]	REAL250004953370	0	36	0.0	-52.91	290.69	-2.44	-55.35
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953371	0	39	0.0	-49.47	299.84	-2.04	-51.51
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953372	0	30	-1.0	-55.37	283.50	-3.83	-59.20
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953372	1	31	0.0	-56.79	286.58	-3.50	-60.29
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953373	0	34	0.0	-74.05	284.18	-3.11	-77.16
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC12CCC[NH2+]C2	REAL250004953374	0	35	0.0	-54.10	296.93	-1.47	-55.57
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC[NH2+]1	REAL250004953375	0	34	0.0	-48.89	283.19	-1.64	-50.53
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953376	0	31	0.0	-64.91	273.59	-2.59	-67.50
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CO1	REAL250004953377	0	28	0.0	-81.69	268.47	-4.40	-86.09
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CO1	REAL250004953377	1	27	-1.0	-57.56	265.01	-4.81	-62.37
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953378	0	27	-1.0	-52.62	255.80	-4.32	-56.94
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953379	0	34	0.0	-80.76	313.92	-2.61	-83.37
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953380	0	31	0.0	-74.48	273.93	-4.73	-79.21
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953381	0	31	0.0	-65.87	274.40	-3.48	-69.35
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)(C1)C2	REAL250004953382	0	32	0.0	-87.45	284.63	-3.04	-90.49
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC2(CCC2)C1	REAL250004953383	0	34	-1.0	-52.47	296.97	-2.68	-55.15
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC2(CCC2)C1	REAL250004953383	1	35	0.0	-55.44	294.88	-2.43	-57.87
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953384	0	33	0.0	-86.04	296.07	-1.40	-87.44
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953385	0	39	0.0	-52.63	306.07	-2.55	-55.18
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953386	0	34	0.0	-62.72	285.02	-2.05	-64.77
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004953387	0	38	0.0	-78.18	319.23	-0.62	-78.80
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953388	0	31	0.0	-75.81	273.76	-3.58	-79.39
O=C([N-]S(=O)(=O)C1=NNC=C1)C(F)C1CC[NH2+]C1	REAL250004953389	0	31	0.0	-68.91	273.03	-2.78	-71.69
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953390	0	32	0.0	-60.35	281.65	-5.36	-65.71
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953391	0	33	-1.0	-49.85	298.20	-5.14	-54.99
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953392	0	31	0.0	-43.61	264.50	-3.54	-47.15
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953393	0	34	0.0	-73.63	287.91	-3.13	-76.76
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953394	0	34	0.0	-52.78	277.20	-3.08	-55.86
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953395	0	34	0.0	-64.08	281.38	-3.31	-67.39
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953396	0	37	0.0	-47.89	294.12	-2.59	-50.48
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953397	0	34	0.0	-73.61	289.03	-3.05	-76.66
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]1	REAL250004953398	0	34	0.0	-67.58	288.47	-2.09	-69.67
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=NC2=C1CCN2	REAL250004953399	0	30	-1.0	-55.61	277.70	-2.17	-57.78
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2C=CC1[NH2+]C2	REAL250004953400	0	33	0.0	-65.11	279.27	-2.03	-67.14
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC(C2CC2)[NH2+]1	REAL250004953401	0	35	0.0	-44.68	301.84	-1.19	-45.87
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)N1C=C(N)C=N1	REAL250004953402	0	33	-1.0	-56.11	301.11	-3.59	-59.70
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)N1C=CC(N)=N1	REAL250004953403	0	33	-1.0	-56.17	300.86	-2.60	-58.77
O=C([N-]S(=O)(=O)C1=NNC=C1)C1[NH2+]CC12CCCC2	REAL250004953404	0	35	0.0	-48.18	291.77	-1.94	-50.12
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953405	0	35	0.0	-52.81	299.89	-3.66	-56.47
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953406	0	32	0.0	-68.45	275.06	-4.05	-72.50
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004953407	0	29	0.0	-49.40	258.24	-2.60	-52.00
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953408	0	35	0.0	-76.59	302.14	-1.43	-78.02
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004953409	0	33	0.0	-62.06	282.64	-4.24	-66.30
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCOC1	REAL250004953410	0	35	0.0	-59.55	285.87	-4.00	-63.55
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953411	0	29	0.0	-51.30	255.51	-4.31	-55.61
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953412	0	27	-1.0	-48.93	273.10	-4.03	-52.96
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)OC(C[NH3+])=C1	REAL250004953413	0	31	0.0	-85.19	286.06	-3.72	-88.91
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)OC(CN)=C1	REAL250004953413	1	30	-1.0	-57.67	282.60	-4.12	-61.79
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953414	0	31	0.0	-52.44	280.32	-4.28	-56.72
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953415	0	34	0.0	-58.75	301.32	-1.29	-60.04
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953416	0	35	0.0	-64.17	299.31	-1.52	-65.69
NCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=CO1	REAL250004953417	0	26	-1.0	-56.81	255.61	-8.32	-65.13
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=CO1	REAL250004953417	1	27	0.0	-63.38	259.08	-7.91	-71.29
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1(F)F	REAL250004953418	0	28	0.0	-65.44	264.07	-4.02	-69.46
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004953419	0	35	0.0	-62.69	289.01	-1.83	-64.52
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953420	0	35	0.0	-66.66	304.73	-1.53	-68.19
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953421	0	37	0.0	-73.82	295.97	-2.20	-76.02
CN1N=CC(N)=C1CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953422	0	33	-1.0	-52.55	303.78	-3.65	-56.20
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004953423	0	29	0.0	-46.48	251.40	-2.81	-49.29
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953424	0	34	0.0	-60.02	288.79	-2.21	-62.23
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004953425	0	34	0.0	-94.09	310.51	-3.87	-97.96
O=C([N-]S(=O)(=O)C1=NNC=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004953426	0	32	0.0	-39.52	264.82	-1.54	-41.06
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004953427	0	32	0.0	-63.40	267.51	-2.65	-66.05
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004953428	0	32	0.0	-48.98	274.34	-2.01	-50.99
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC[NH2+]CC1	REAL250004953429	0	31	0.0	-71.02	267.31	-2.78	-73.80
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004953430	0	27	-1.0	-58.87	259.51	-2.65	-61.52
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004953431	0	27	-1.0	-59.53	259.38	-2.63	-62.16
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004953432	0	31	0.0	-91.59	285.23	-2.47	-94.06
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC[NH2+]C1	REAL250004953433	0	31	0.0	-64.36	267.18	-2.79	-67.15
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953434	0	33	-1.0	-53.96	300.56	-2.11	-56.07
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953435	0	32	-1.0	-54.14	280.26	-3.82	-57.96
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953435	1	33	0.0	-49.84	283.21	-3.53	-53.37
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953436	0	27	-1.0	-52.74	258.88	-8.98	-61.72
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953437	0	27	-1.0	-55.39	254.19	-2.29	-57.68
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953438	0	36	0.0	-48.91	295.77	-1.71	-50.62
N[C@H](C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004953439	0	30	-1.0	-55.12	279.28	-2.89	-58.01
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953440	0	36	0.0	-80.68	312.21	-2.42	-83.10
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953441	0	32	-1.0	-54.23	271.77	-3.69	-57.92
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004953442	0	30	-1.0	-55.95	264.10	-3.89	-59.84
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004953442	1	31	0.0	-53.12	268.28	-3.72	-56.84
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004953443	0	34	0.0	-46.47	299.96	-1.66	-48.13
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004953444	0	31	0.0	-82.28	285.23	-2.48	-84.76
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953445	0	33	0.0	-78.45	290.72	-3.20	-81.65
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1N	REAL250004953446	0	30	-1.0	-59.54	277.28	-1.88	-61.42
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC=C1N	REAL250004953447	0	30	-1.0	-60.66	277.17	-1.86	-62.52
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004953448	0	30	-1.0	-55.54	281.88	-2.05	-57.59
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004953449	0	30	-1.0	-55.63	281.89	-2.06	-57.69
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953450	0	34	0.0	-69.36	284.97	-2.04	-71.40
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004953451	0	29	0.0	-47.12	258.57	-2.72	-49.84
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C2NCCC2=C1	REAL250004953452	0	31	-1.0	-60.23	284.38	-1.32	-61.55
CC(N)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250004953453	0	30	-1.0	-51.48	268.63	-3.46	-54.94
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250004953453	1	31	0.0	-49.96	270.38	-3.24	-53.20
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953454	0	32	-1.0	-54.82	278.56	-3.83	-58.65
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953454	1	33	0.0	-50.37	280.91	-3.46	-53.83
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC12CC[NH2+]CC2	REAL250004953455	0	35	0.0	-71.75	294.10	-1.40	-73.15
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953456	0	28	0.0	-71.14	263.63	-7.70	-78.84
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953456	1	27	-1.0	-50.85	260.33	-8.11	-58.96
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953457	0	33	0.0	-68.46	280.71	-4.88	-73.34
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953458	0	31	0.0	-47.06	279.77	-1.83	-48.89
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953459	0	34	0.0	-66.55	281.38	-3.28	-69.83
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953460	0	31	0.0	-57.51	279.63	-2.12	-59.63
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953461	0	30	-1.0	-50.72	279.68	-1.62	-52.34
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953462	0	33	0.0	-57.59	286.81	-2.31	-59.90
COC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]CC1	REAL250004953463	0	35	0.0	-70.85	291.74	-3.77	-74.62
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1CCCC[NH2+]1	REAL250004953464	0	31	0.0	-46.09	267.27	-2.52	-48.61
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953465	0	30	-1.0	-54.42	285.88	-3.89	-58.31
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953465	1	31	0.0	-53.12	289.13	-3.57	-56.69
N[C@@H](C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004953466	0	30	-1.0	-52.85	279.14	-2.87	-55.72
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1CCCC[NH2+]1	REAL250004953467	0	31	0.0	-46.03	267.31	-2.52	-48.55
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953468	0	30	-1.0	-50.97	287.83	-3.86	-54.83
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953468	1	31	0.0	-53.24	288.97	-3.56	-56.80
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953469	0	32	-1.0	-50.34	277.28	-3.50	-53.84
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953469	1	33	0.0	-50.23	278.36	-3.21	-53.44
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004953470	0	29	0.0	-74.82	261.04	-2.74	-77.56
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953471	0	31	0.0	-45.78	268.46	-2.51	-48.29
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953472	0	37	0.0	-72.96	307.40	-1.35	-74.31
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C[NH2+]CCO1	REAL250004953473	0	29	0.0	-67.01	259.37	-3.96	-70.97
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CNCCO1	REAL250004953473	1	28	-1.0	-55.59	256.19	-5.32	-60.91
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953474	0	33	-1.0	-53.94	300.59	-2.11	-56.05
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953475	0	37	0.0	-76.07	307.39	-1.34	-77.41
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953476	0	35	0.0	-74.44	301.53	-2.31	-76.75
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CSCN1	REAL250004953477	0	25	-1.0	-51.99	247.79	-4.74	-56.73
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CSC[NH2+]1	REAL250004953477	1	26	0.0	-48.48	248.90	-3.53	-52.01
COCCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953478	0	30	-1.0	-54.53	274.82	-6.05	-60.58
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953478	1	31	0.0	-53.34	277.91	-5.72	-59.06
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953479	0	32	-1.0	-50.40	286.10	-3.54	-53.94
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953479	1	33	0.0	-50.23	287.23	-3.24	-53.47
NC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004953480	0	30	-1.0	-55.40	279.13	-2.87	-58.27
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953481	0	34	0.0	-71.58	284.96	-2.05	-73.63
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC=C1	REAL250004953482	0	34	0.0	-53.53	298.38	-1.29	-54.82
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]CC1	REAL250004953483	0	34	0.0	-60.72	281.03	-2.37	-63.09
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC[NH2+]C1	REAL250004953484	0	34	0.0	-50.40	281.00	-2.14	-52.54
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]C1	REAL250004953485	0	31	0.0	-59.52	267.47	-3.05	-62.57
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]C1	REAL250004953486	0	34	0.0	-56.41	282.44	-1.78	-58.19
NC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC=C1F	REAL250004953487	0	27	-1.0	-52.98	264.94	-2.54	-55.52
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953488	0	34	0.0	-82.28	287.91	-3.12	-85.40
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953489	0	34	0.0	-64.50	281.38	-3.28	-67.78
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953490	0	33	0.0	-46.10	275.57	-3.28	-49.38
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004953491	0	26	-1.0	-56.35	254.37	-3.56	-59.91
O=C([N-]S(=O)(=O)C1=NNC=C1)C1COCCN1	REAL250004953492	0	28	-1.0	-51.64	255.47	-6.28	-57.92
O=C([N-]S(=O)(=O)C1=NNC=C1)C1COCC[NH2+]1	REAL250004953492	1	29	0.0	-44.85	258.61	-4.92	-49.77
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC[NH2+]1	REAL250004953493	0	31	0.0	-48.76	267.74	-2.79	-51.55
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953494	0	32	0.0	-46.71	276.33	-4.16	-50.87
O=C(CC1COCCN1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953494	1	31	-1.0	-55.55	275.77	-5.29	-60.84
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1COCCN1	REAL250004953495	0	28	-1.0	-51.88	255.63	-6.31	-58.19
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1COCC[NH2+]1	REAL250004953495	1	29	0.0	-45.48	258.45	-4.91	-50.39
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004953496	0	23	-1.0	-56.69	245.81	-4.50	-61.19
NCC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CS1	REAL250004953497	0	26	-1.0	-61.70	268.02	-6.01	-67.71
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CS1	REAL250004953497	1	27	0.0	-84.33	271.48	-5.62	-89.95
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953498	0	33	0.0	-67.48	282.17	-3.57	-71.05
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953499	0	26	-1.0	-51.83	263.85	-4.29	-56.12
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)SC(N)=N1	REAL250004953500	0	26	-1.0	-56.34	262.87	-3.87	-60.21
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953501	0	34	0.0	-50.20	306.56	-2.68	-52.88
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC[NH2+]1	REAL250004953502	0	35	0.0	-47.51	297.14	-1.00	-48.51
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953503	0	31	-1.0	-63.41	282.55	-5.41	-68.82
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCCC[NH2+]1	REAL250004953504	0	34	0.0	-43.78	279.47	-2.12	-45.90
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C(O)=C1	REAL250004953505	0	28	-1.0	-61.22	268.31	-4.10	-65.32
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004953506	0	28	0.0	-84.36	268.16	-4.39	-88.75
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004953506	1	27	-1.0	-56.82	264.70	-4.80	-61.62
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CCC(CC1)[NH2+]2	REAL250004953507	0	32	0.0	-49.03	273.83	-2.61	-51.64
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(F)CC[NH2+]C1	REAL250004953508	0	28	0.0	-61.61	254.53	-3.52	-65.13
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953509	0	33	0.0	-64.91	280.28	-5.19	-70.10
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953510	0	35	0.0	-47.00	304.33	-3.06	-50.06
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250004953511	0	31	0.0	-47.41	269.12	-2.96	-50.37
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953512	0	27	-1.0	-50.08	261.10	-2.23	-52.31
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953513	0	33	-1.0	-54.28	291.94	-1.85	-56.13
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004953514	0	33	-1.0	-53.31	300.55	-2.20	-55.51
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C[NH2+]CC12CC2	REAL250004953515	0	32	0.0	-64.89	279.42	-2.42	-67.31
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953516	0	26	-1.0	-49.33	254.55	-4.66	-53.99
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953517	0	33	0.0	-74.47	272.67	-3.55	-78.02
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC12CC[NH2+]C2	REAL250004953518	0	32	0.0	-71.56	278.37	-2.12	-73.68
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C[NH2+]CCC1(F)F	REAL250004953519	0	31	0.0	-74.25	276.39	-2.67	-76.92
O=C([N-]S(=O)(=O)C1=NNC=C1)C1([NH2+]C2CC2)CCC1	REAL250004953520	0	35	0.0	-50.45	296.50	-0.41	-50.86
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004953521	0	29	0.0	-73.31	275.57	-5.28	-78.59
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004953521	1	28	-1.0	-50.25	272.11	-5.68	-55.93
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953522	0	27	-1.0	-51.72	259.85	-3.72	-55.44
CN1N=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1N	REAL250004953523	0	27	-1.0	-63.27	262.88	-4.22	-67.49
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953524	0	30	-1.0	-58.23	275.52	-1.97	-60.20
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953525	0	39	0.0	-44.77	313.60	-1.03	-45.80
C[NH2+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CN(C)N=C1	REAL250004953526	0	34	0.0	-49.98	305.12	-3.03	-53.01
CNC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CN(C)N=C1	REAL250004953526	1	33	-1.0	-59.90	306.25	-4.26	-64.16
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953527	0	35	0.0	-60.45	301.05	-3.80	-64.25
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953528	0	35	-1.0	-54.16	298.23	-3.19	-57.35
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953528	1	36	0.0	-49.63	301.11	-2.86	-52.49
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953529	0	33	0.0	-46.47	287.38	-1.95	-48.42
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953530	0	31	-1.0	-55.73	293.47	-4.98	-60.71
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004953531	0	31	0.0	-49.88	266.01	-2.53	-52.41
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953532	0	33	0.0	-45.48	286.47	-2.13	-47.61
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953533	0	31	0.0	-43.76	274.95	-2.17	-45.93
NC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CSC=N1	REAL250004953534	0	26	-1.0	-59.10	266.76	-5.96	-65.06
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953535	0	32	0.0	-74.51	279.25	-3.43	-77.94
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953536	0	34	0.0	-62.16	283.83	-2.18	-64.34
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=N1	REAL250004953537	0	30	0.0	-90.94	284.78	-6.10	-97.04
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953538	0	31	0.0	-69.36	268.89	-2.75	-72.11
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[NH2+]CCO1	REAL250004953539	0	29	0.0	-67.00	259.36	-3.96	-70.96
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1CNCCO1	REAL250004953539	1	28	-1.0	-55.60	256.19	-5.32	-60.92
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004953540	0	26	-1.0	-61.29	255.41	-3.67	-64.96
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004953541	0	31	0.0	-51.10	268.18	-3.59	-54.69
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C[NH2+]CCO1	REAL250004953542	0	32	0.0	-52.59	273.38	-4.31	-56.90
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CNCCO1	REAL250004953542	1	31	-1.0	-56.25	272.26	-5.62	-61.87
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CNC2=CC=CC=C21	REAL250004953543	0	31	-1.0	-56.09	283.90	-1.64	-57.73
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953544	0	30	-1.0	-53.54	274.21	-3.61	-57.15
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953544	1	31	0.0	-50.10	275.67	-3.23	-53.33
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953545	0	34	0.0	-72.14	291.63	-1.98	-74.12
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C2C[NH2+]CC2=C1	REAL250004953546	0	32	0.0	-86.67	288.32	-1.20	-87.87
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004953547	0	25	-1.0	-59.43	250.13	-5.52	-64.95
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953548	0	33	-1.0	-53.25	296.96	-3.01	-56.26
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953548	1	34	0.0	-50.85	300.04	-2.68	-53.53
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1C[NH2+]CCO1	REAL250004953549	0	29	0.0	-67.02	259.36	-3.96	-70.98
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1CNCCO1	REAL250004953549	1	28	-1.0	-55.77	256.18	-5.32	-61.09
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953550	0	36	0.0	-45.94	291.88	-2.90	-48.84
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004953551	0	34	0.0	-53.80	280.97	-2.30	-56.10
NC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCC1	REAL250004953552	0	30	-1.0	-51.10	269.57	-3.82	-54.92
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCC1	REAL250004953552	1	31	0.0	-52.12	272.11	-3.45	-55.57
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953553	0	30	-1.0	-54.12	278.50	-1.96	-56.08
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=C2CCNC2=C1	REAL250004953554	0	31	-1.0	-60.28	284.39	-1.34	-61.62
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC[NH2+]1	REAL250004953555	0	34	0.0	-51.06	280.04	-1.98	-53.04
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=C1	REAL250004953556	0	26	-1.0	-62.91	255.27	-4.52	-67.43
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953557	0	31	0.0	-50.61	276.68	-2.36	-52.97
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC[NH2+]CC1	REAL250004953558	0	34	0.0	-73.42	278.72	-2.33	-75.75
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953559	0	34	0.0	-45.65	288.77	-2.00	-47.65
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCCC[NH2+]C1	REAL250004953560	0	34	0.0	-60.89	278.32	-2.24	-63.13
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC=N1	REAL250004953561	0	30	0.0	-73.62	280.56	-4.33	-77.95
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC=N1	REAL250004953561	1	29	-1.0	-54.44	277.10	-4.73	-59.17
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953562	0	33	0.0	-71.47	290.96	-2.11	-73.58
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=N1	REAL250004953563	0	33	0.0	-90.33	306.28	-5.34	-95.67
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004953564	0	34	0.0	-89.46	302.91	-1.75	-91.21
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC=CC2=C1CCN2	REAL250004953565	0	31	-1.0	-59.26	282.34	-1.36	-60.62
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)N=C1	REAL250004953566	0	29	-1.0	-61.47	275.38	-3.67	-65.14
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004953567	0	30	-1.0	-59.08	279.41	-1.73	-60.81
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953568	0	35	-1.0	-50.52	303.66	-3.03	-53.55
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953568	1	36	0.0	-50.48	304.80	-2.72	-53.20
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953569	0	34	0.0	-69.33	288.84	-3.07	-72.40
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2CCC1[NH2+]C2	REAL250004953570	0	35	0.0	-44.71	284.13	-1.62	-46.33
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953571	0	36	0.0	-45.94	291.88	-2.91	-48.85
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953572	0	37	0.0	-46.22	309.17	-1.46	-47.68
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1CSCN1	REAL250004953573	0	25	-1.0	-51.53	247.79	-4.88	-56.41
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1CSC[NH2+]1	REAL250004953573	1	26	0.0	-44.45	248.27	-3.53	-47.98
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953574	0	31	0.0	-48.80	269.90	-2.83	-51.63
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2CC[NH2+]CC2)CC1	REAL250004953575	0	38	0.0	-64.63	312.98	-0.68	-65.31
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953576	0	27	-1.0	-52.74	258.88	-8.98	-61.72
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953577	0	33	-1.0	-52.93	284.79	-3.28	-56.21
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953577	1	34	0.0	-55.36	286.83	-3.10	-58.46
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953578	0	36	-1.0	-53.25	295.27	-2.58	-55.83
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953578	1	37	0.0	-54.08	296.66	-2.36	-56.44
O=C([N-]S(=O)(=O)C1=NNC=C1)C1NOC2CCCC21	REAL250004953579	0	32	-1.0	-54.38	281.74	-3.42	-57.80
NC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCOC1	REAL250004953580	0	31	-1.0	-50.08	276.05	-5.67	-55.75
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCOC1	REAL250004953580	1	32	0.0	-59.46	272.06	-5.18	-64.64
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953581	0	36	0.0	-48.31	296.48	-2.76	-51.07
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953582	0	37	0.0	-62.18	307.63	-1.10	-63.28
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004953583	0	34	0.0	-93.88	306.74	-1.69	-95.57
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953584	0	32	-1.0	-54.43	298.56	-4.28	-58.71
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953584	1	33	0.0	-59.98	299.86	-3.99	-63.97
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953585	0	29	-1.0	-49.96	276.66	-5.04	-55.00
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250004953586	0	37	0.0	-68.89	305.05	-2.32	-71.21
O=C([N-]S(=O)(=O)C1=NNC=C1)C1NCCC2=C1C=CO2	REAL250004953587	0	31	-1.0	-57.18	283.06	-3.67	-60.85
O=C([N-]S(=O)(=O)C1=NNC=C1)C1[NH2+]CCC2=C1C=CO2	REAL250004953587	1	32	0.0	-51.53	283.69	-1.98	-53.51
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953588	0	29	0.0	-46.06	255.43	-6.15	-52.21
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C2NCCOC21	REAL250004953589	0	29	-1.0	-54.52	255.98	-5.59	-60.11
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C2[NH2+]CCOC21	REAL250004953589	1	30	0.0	-55.56	258.82	-4.27	-59.83
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953590	0	31	0.0	-47.16	276.27	-5.58	-52.74
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C2CCC[NH2+]C21	REAL250004953591	0	32	0.0	-62.89	276.06	-2.03	-64.92
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953592	0	33	0.0	-49.27	294.98	-3.86	-53.13
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953593	0	33	-1.0	-55.84	280.20	-3.41	-59.25
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953593	1	34	0.0	-54.84	282.30	-3.09	-57.93
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1N	REAL250004953594	0	26	-1.0	-53.64	261.32	-4.26	-57.90
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953595	0	34	0.0	-63.17	283.66	-2.61	-65.78
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953596	0	30	0.0	-48.17	276.22	-5.85	-54.02
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953596	1	29	-1.0	-49.69	272.59	-6.23	-55.92
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953597	0	37	0.0	-66.16	292.31	-1.96	-68.12
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004953598	0	30	0.0	-81.43	280.25	-4.29	-85.72
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953599	0	26	-1.0	-48.28	257.06	-4.63	-52.91
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCOC1	REAL250004953600	0	35	0.0	-59.12	294.31	-4.15	-63.27
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953601	0	37	0.0	-62.20	307.63	-1.10	-63.30
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953602	0	36	-1.0	-51.79	297.69	-2.89	-54.68
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953602	1	37	0.0	-55.55	305.92	-2.61	-58.16
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)(C1)CO2	REAL250004953603	0	33	0.0	-79.37	291.87	-5.07	-84.44
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953604	0	31	-1.0	-57.09	280.03	-5.53	-62.62
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953605	0	37	0.0	-64.83	295.10	-2.57	-67.40
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCC1	REAL250004953606	0	37	0.0	-59.73	305.34	-2.11	-61.84
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004953607	0	31	0.0	-58.84	280.74	-2.77	-61.61
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953608	0	32	0.0	-79.79	280.00	-4.30	-84.09
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C2C[NH2+]CCN2C=N1	REAL250004953609	0	32	0.0	-81.44	285.60	-2.19	-83.63
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=C2CNCCN2C=N1	REAL250004953609	1	31	-1.0	-65.80	282.48	-3.54	-69.34
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953610	0	32	-1.0	-56.48	293.23	-3.24	-59.72
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C[NH2+]CC12CCC2	REAL250004953611	0	35	0.0	-66.17	293.03	-1.99	-68.16
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953612	0	34	0.0	-64.52	291.62	-1.72	-66.24
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953613	0	32	-1.0	-50.39	286.10	-3.54	-53.93
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953613	1	33	0.0	-51.06	287.23	-3.24	-54.30
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953614	0	32	-1.0	-53.00	295.51	-3.89	-56.89
NC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=CC=N1	REAL250004953615	0	26	-1.0	-54.64	254.75	-3.55	-58.19
NC(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953616	0	37	-1.0	-53.97	312.59	-1.75	-55.72
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953616	1	38	0.0	-49.70	316.86	-1.69	-51.39
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCOC1	REAL250004953617	0	35	0.0	-67.76	298.31	-4.83	-72.59
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC[NH2+]1	REAL250004953618	0	37	0.0	-62.86	306.28	-1.60	-64.46
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC(OC)C1	REAL250004953619	0	35	0.0	-43.27	296.93	-3.18	-46.45
N[C@]1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[C@H](O)C1	REAL250004953620	0	31	-1.0	-56.56	274.66	-7.26	-63.82
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[C@H](O)C1	REAL250004953620	1	32	0.0	-53.96	277.25	-7.06	-61.02
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)[NH2+]C1	REAL250004953621	0	37	0.0	-44.61	301.59	-1.42	-46.03
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953622	0	30	-1.0	-54.64	270.21	-4.05	-58.69
O=C([N-]S(=O)(=O)C1=NNC=C1)C12COC(C[NH2+]1)C2	REAL250004953623	0	30	0.0	-48.30	264.45	-4.83	-53.13
O=C([N-]S(=O)(=O)C1=NNC=C1)C12COC(CN1)C2	REAL250004953623	1	29	-1.0	-53.50	262.40	-6.13	-59.63
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C[NH2+]CCC12CCC2	REAL250004953624	0	38	0.0	-67.52	303.98	-1.09	-68.61
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953625	0	31	0.0	-72.99	268.99	-3.77	-76.76
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953626	0	29	-1.0	-52.84	278.84	-3.39	-56.23
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CCC[NH2+]C1	REAL250004953627	0	29	0.0	-68.60	258.62	-2.73	-71.33
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C[NH2+]CC2=CNN=C21	REAL250004953628	0	32	0.0	-72.37	284.59	-4.19	-76.56
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CNCC2=CNN=C21	REAL250004953628	1	31	-1.0	-61.89	281.53	-5.53	-67.42
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953629	0	35	0.0	-50.26	280.00	-2.46	-52.72
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1CCC[NH2+]C1	REAL250004953630	0	31	0.0	-63.46	267.33	-2.82	-66.28
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)SC=C1	REAL250004953631	0	28	0.0	-52.73	270.21	-3.47	-56.20
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953632	0	32	0.0	-74.12	284.77	-3.02	-77.14
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004953633	0	35	0.0	-68.96	298.12	-1.51	-70.47
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CC(C[NH2+]1)CCC2	REAL250004953634	0	35	0.0	-47.13	283.54	-1.86	-48.99
CC1=C(C(N)C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=NN1C	REAL250004953635	0	33	-1.0	-57.05	298.80	-4.45	-61.50
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953636	0	35	0.0	-75.17	298.64	-2.86	-78.03
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CO1	REAL250004953637	0	28	0.0	-59.03	264.57	-4.46	-63.49
NCC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=CO1	REAL250004953637	1	27	-1.0	-54.75	261.10	-4.86	-59.61
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953638	0	38	0.0	-45.30	316.28	-0.77	-46.07
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004953639	0	35	0.0	-44.62	291.49	-1.56	-46.18
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953640	0	34	0.0	-64.48	288.01	-2.20	-66.68
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953641	0	37	0.0	-77.27	298.75	-2.64	-79.91
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953642	0	35	0.0	-44.73	301.04	-1.22	-45.95
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953643	0	28	-1.0	-50.86	266.14	-2.51	-53.37
NC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC(F)(F)C1	REAL250004953644	0	30	-1.0	-52.00	282.31	-3.63	-55.63
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC(F)(F)C1	REAL250004953644	1	31	0.0	-56.43	285.37	-3.28	-59.71
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953645	0	31	-1.0	-52.17	280.72	-5.40	-57.57
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC[NH2+]CC1	REAL250004953646	0	38	0.0	-69.85	311.96	-1.16	-71.01
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953647	0	33	-1.0	-54.39	301.68	-4.32	-58.71
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953648	0	34	-1.0	-52.41	293.42	-4.89	-57.30
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953648	1	35	0.0	-52.66	296.72	-4.56	-57.22
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953649	0	34	0.0	-49.08	277.44	-1.96	-51.04
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CCSC1	REAL250004953650	0	32	0.0	-46.36	282.34	-3.18	-49.54
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953651	0	34	0.0	-65.63	288.02	-2.20	-67.83
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953652	0	28	0.0	-79.39	270.75	-4.19	-83.58
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250004953653	0	31	0.0	-47.44	269.13	-2.96	-50.40
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250004953654	0	31	0.0	-46.72	273.31	-3.17	-49.89
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953655	0	31	0.0	-47.05	275.30	-2.51	-49.56
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C[NH2+]C1	REAL250004953656	0	32	0.0	-65.82	281.95	-2.79	-68.61
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953657	0	37	0.0	-65.17	302.81	-1.78	-66.95
C=CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]CC1	REAL250004953658	0	38	0.0	-71.53	302.75	-1.49	-73.02
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(CCCC2)C[NH2+]1	REAL250004953659	0	38	0.0	-46.59	310.48	-1.16	-47.75
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C[NH2+]1	REAL250004953660	0	34	0.0	-51.97	282.00	-2.10	-54.07
O=C([N-]S(=O)(=O)C1=NNC=C1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004953661	0	38	0.0	-52.28	298.50	-0.78	-53.06
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CCC2(CCC2)C[NH2+]1	REAL250004953662	0	38	0.0	-44.40	311.98	-0.87	-45.27
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)OC=C1	REAL250004953663	0	28	0.0	-56.67	262.94	-4.52	-61.19
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004953664	0	38	0.0	-67.68	321.83	-0.71	-68.39
NC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC2CCC1C2	REAL250004953665	0	37	-1.0	-55.13	302.40	-2.01	-57.14
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC2CCC1C2	REAL250004953665	1	38	0.0	-51.06	305.55	-1.67	-52.73
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)[NH2+]C1	REAL250004953666	0	34	0.0	-51.46	281.07	-2.18	-53.64
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953667	0	30	0.0	-56.71	280.60	-4.58	-61.29
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953667	1	29	-1.0	-52.25	276.97	-4.90	-57.15
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953668	0	32	-1.0	-55.40	271.31	-3.98	-59.38
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953668	1	33	0.0	-50.54	273.62	-3.62	-54.16
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(CCC2)C[NH2+]1	REAL250004953669	0	35	0.0	-45.73	296.45	-1.64	-47.37
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(CF)CC[NH2+]C1	REAL250004953670	0	31	0.0	-50.47	272.77	-2.96	-53.43
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)[NH2+]C1	REAL250004953671	0	34	0.0	-51.46	281.07	-2.18	-53.64
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953672	0	38	0.0	-53.95	303.68	-1.27	-55.22
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC(C(F)F)C1	REAL250004953673	0	30	-1.0	-50.85	278.59	-3.69	-54.54
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC(C(F)F)C1	REAL250004953673	1	31	0.0	-49.97	281.52	-3.45	-53.42
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953674	0	31	0.0	-72.53	280.97	-5.38	-77.91
O=C([N-]S(=O)(=O)C1=NNC=C1)C1[NH2+]CCC12CC2	REAL250004953675	0	32	0.0	-49.58	277.18	-1.95	-51.53
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2=CC[NH2+]CC2)CC1	REAL250004953676	0	36	0.0	-73.11	310.83	-0.93	-74.04
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953677	0	37	0.0	-85.63	306.35	-2.38	-88.01
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCCCC1	REAL250004953678	0	36	-1.0	-52.46	288.49	-2.13	-54.59
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCCCC1	REAL250004953678	1	37	0.0	-52.82	289.88	-2.85	-55.67
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004953679	0	35	0.0	-50.43	286.69	-1.86	-52.29
NC1=CN(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)N=C1	REAL250004953680	0	27	-1.0	-58.39	262.64	-4.63	-63.02
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953681	0	32	0.0	-73.23	284.60	-3.05	-76.28
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953682	0	31	0.0	-71.29	276.66	-3.58	-74.87
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953683	0	34	0.0	-77.94	295.58	-2.80	-80.74
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]CC1	REAL250004953684	0	36	0.0	-62.75	302.69	-0.84	-63.59
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953685	0	31	0.0	-74.17	273.36	-3.65	-77.82
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004953686	0	31	0.0	-55.77	268.71	-3.84	-59.61
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953687	0	29	-1.0	-52.23	276.66	-4.97	-57.20
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953688	0	38	0.0	-64.38	316.88	-0.78	-65.16
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC12CCC2	REAL250004953689	0	35	0.0	-62.58	301.41	-2.14	-64.72
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)[NH2+]1	REAL250004953690	0	34	0.0	-43.44	288.28	-1.81	-45.25
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953691	0	35	0.0	-47.18	283.71	-2.01	-49.19
O=C([N-]S(=O)(=O)C1=NNC=C1)C12CC1CC[NH2+]CC2	REAL250004953692	0	35	0.0	-70.89	290.95	-1.51	-72.40
NC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCCCO1	REAL250004953693	0	34	-1.0	-54.52	294.79	-4.58	-59.10
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(C1)CCC[NH2+]2	REAL250004953694	0	35	0.0	-41.37	290.40	-1.32	-42.69
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953695	0	33	0.0	-69.06	284.14	-3.23	-72.29
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953696	0	31	0.0	-68.93	274.62	-3.33	-72.26
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC2CC21	REAL250004953697	0	34	-1.0	-52.77	289.90	-2.71	-55.48
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC2CC21	REAL250004953697	1	35	0.0	-53.03	287.56	-2.49	-55.52
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250004953698	0	34	0.0	-82.53	307.61	-1.89	-84.42
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953699	0	34	0.0	-73.63	287.91	-3.13	-76.76
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953700	0	30	-1.0	-53.01	273.57	-5.89	-58.90
CN1C=C(CC(N)C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004953701	0	33	-1.0	-53.02	306.19	-4.32	-57.34
CC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC[NH2+]C1	REAL250004953702	0	34	0.0	-60.39	287.58	-2.25	-62.64
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953703	0	34	0.0	-46.79	289.73	-2.25	-49.04
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953704	0	34	0.0	-46.74	289.70	-2.25	-48.99
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCO1	REAL250004953705	0	32	0.0	-51.10	277.45	-5.01	-56.11
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC=CC1	REAL250004953706	0	28	-1.0	-51.99	256.91	-4.05	-56.04
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC=CC1	REAL250004953706	1	29	0.0	-53.58	260.05	-3.76	-57.34
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NOC2=C1C[NH2+]CC2	REAL250004953707	0	31	0.0	-76.37	281.62	-3.05	-79.42
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=NOC2=C1CNCC2	REAL250004953707	1	30	-1.0	-59.39	278.34	-4.42	-63.81
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953708	0	27	0.0	-72.06	254.18	-4.73	-76.79
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953709	0	36	0.0	-60.98	297.29	-2.40	-63.38
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCC[NH2+]1	REAL250004953710	0	37	0.0	-63.56	299.17	-1.48	-65.04
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(CCC2)CC[NH2+]1	REAL250004953711	0	38	0.0	-47.01	312.41	-0.89	-47.90
NC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCCC1	REAL250004953712	0	33	-1.0	-51.40	284.56	-3.04	-54.44
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCCC1	REAL250004953712	1	34	0.0	-53.40	282.91	-2.73	-56.13
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953713	0	36	-1.0	-51.51	309.86	-2.72	-54.23
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953713	1	37	0.0	-53.49	306.75	-2.31	-55.80
NC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC2(CCC2)C1	REAL250004953714	0	37	-1.0	-51.63	318.47	-1.97	-53.60
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC2(CCC2)C1	REAL250004953714	1	38	0.0	-53.16	320.91	-1.60	-54.76
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953715	0	38	0.0	-91.04	309.02	-2.18	-93.22
CC(N)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C(F)(F)F	REAL250004953716	0	26	-1.0	-50.62	257.11	-4.92	-55.54
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC2(CCC2)C1	REAL250004953717	0	38	0.0	-54.96	314.86	-2.09	-57.05
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(CF)CC[NH2+]CC1	REAL250004953718	0	34	0.0	-65.50	286.57	-2.30	-67.80
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)(CC1)CC2	REAL250004953719	0	38	0.0	-87.62	307.87	-2.43	-90.05
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=N1	REAL250004953720	0	27	-1.0	-62.86	260.68	-4.80	-67.66
O=C([N-]S(=O)(=O)C1=NNC=C1)C1[NH2+]CCC12CCC2	REAL250004953721	0	35	0.0	-50.82	292.36	-1.76	-52.58
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[C@@H]([NH3+])C1	REAL250004953722	0	34	0.0	-72.89	288.20	-3.26	-76.15
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004953723	0	36	0.0	-75.19	294.96	-1.09	-76.28
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953724	0	36	-1.0	-51.59	318.90	-4.31	-55.90
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953724	1	37	0.0	-52.18	320.03	-4.00	-56.18
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953725	0	33	-1.0	-54.48	296.67	-5.09	-59.57
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953725	1	34	0.0	-52.39	299.76	-4.76	-57.15
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953726	0	34	0.0	-46.10	289.71	-2.28	-48.38
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)CO1	REAL250004953727	0	32	0.0	-72.18	281.51	-5.35	-77.53
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953728	0	31	0.0	-58.19	282.44	-2.29	-60.48
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953729	0	34	0.0	-71.60	284.95	-2.05	-73.65
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953730	0	35	-1.0	-50.45	296.00	-2.84	-53.29
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953730	1	36	0.0	-48.07	294.02	-2.80	-50.87
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CNCC(F)(F)C1	REAL250004953731	0	30	-1.0	-50.34	275.62	-3.98	-54.32
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC(F)(F)CC[NH2+]1	REAL250004953732	0	31	0.0	-49.56	279.22	-2.47	-52.03
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC(F)(F)CCN1	REAL250004953732	1	30	-1.0	-51.62	276.08	-3.75	-55.37
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC2CCC1C2	REAL250004953733	0	38	0.0	-56.35	302.34	-2.37	-58.72
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953734	0	34	0.0	-73.64	287.91	-3.13	-76.77
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953735	0	35	0.0	-81.80	296.89	-3.74	-85.54
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C[NH2+]CC12CCCC2	REAL250004953736	0	38	0.0	-66.29	305.61	-1.52	-67.81
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953737	0	30	-1.0	-51.64	281.72	-5.35	-56.99
O=C([N-]S(=O)(=O)C1=NNC=C1)C(F)C1CC[NH2+]CC1	REAL250004953738	0	34	0.0	-73.12	293.28	-2.08	-75.20
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC1	REAL250004953739	0	37	0.0	-82.42	297.53	-2.68	-85.10
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953740	0	33	-1.0	-55.54	291.55	-2.36	-57.90
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004953741	0	30	0.0	-88.94	281.16	-4.40	-93.34
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953742	0	38	0.0	-59.19	294.14	-1.93	-61.12
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NO1	REAL250004953743	0	26	-1.0	-58.10	259.19	-5.57	-63.67
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NO1	REAL250004953743	1	27	0.0	-88.00	262.66	-5.16	-93.16
N[C@]1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C[C@@H]2CC[C@@H](C2)C1	REAL250004953744	0	37	-1.0	-52.32	293.67	-1.39	-53.71
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C[C@@H]2CC[C@@H](C2)C1	REAL250004953744	1	38	0.0	-49.03	298.25	-1.87	-50.90
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953745	0	31	0.0	-61.82	267.41	-3.57	-65.39
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953746	0	37	0.0	-58.43	306.33	-2.85	-61.28
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2CC2)CC[NH2+]C1	REAL250004953747	0	35	0.0	-60.26	290.41	-1.44	-61.70
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953748	0	35	0.0	-76.12	293.92	-3.57	-79.69
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953749	0	35	0.0	-48.10	279.84	-2.45	-50.55
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(C1)CC[NH2+]CC2	REAL250004953750	0	38	0.0	-79.14	312.20	-1.08	-80.22
O=C([N-]S(=O)(=O)C1=NNC=C1)C1[NH2+]CCC1C1CC1	REAL250004953751	0	35	0.0	-50.83	296.29	-1.43	-52.26
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953752	0	30	-1.0	-49.24	280.45	-3.77	-53.01
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NNC=C3)C[C@@H]12	REAL250004953753	0	29	0.0	-72.14	265.03	-3.67	-75.81
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC2CCC(C2)C1	REAL250004953754	0	37	-1.0	-52.33	293.65	-1.41	-53.74
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC2CCC(C2)C1	REAL250004953754	1	38	0.0	-48.87	298.11	-1.85	-50.72
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCNC1	REAL250004953755	0	31	-1.0	-50.55	281.30	-4.05	-54.60
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC[NH2+]C1	REAL250004953755	1	32	0.0	-61.67	283.10	-2.87	-64.54
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004953756	0	34	0.0	-74.28	309.72	-3.78	-78.06
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953757	0	35	0.0	-66.57	299.65	-3.80	-70.37
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CO1	REAL250004953758	0	35	0.0	-77.46	300.70	-4.63	-82.09
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953759	0	36	0.0	-50.07	300.30	-2.79	-52.86
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004953760	0	32	0.0	-53.90	273.66	-3.41	-57.31
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004953760	1	31	-1.0	-51.62	270.57	-4.75	-56.37
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NN1	REAL250004953761	0	28	0.0	-90.31	266.81	-6.27	-96.58
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004953761	1	28	0.0	-73.66	266.90	-6.28	-79.94
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250004953761	1	27	-1.0	-51.58	263.44	-6.68	-58.26
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953762	0	34	0.0	-43.58	285.25	-1.76	-45.34
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004953763	0	35	0.0	-73.39	291.07	-1.94	-75.33
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953764	0	33	0.0	-48.36	278.47	-3.39	-51.75
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953765	0	33	0.0	-48.40	278.47	-3.39	-51.79
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953766	0	34	0.0	-43.55	285.26	-1.76	-45.31
CC12CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)(C1)[NH2+]C2	REAL250004953767	0	32	0.0	-51.62	280.81	-2.66	-54.28
NC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=NS1	REAL250004953768	0	26	-1.0	-53.30	266.08	-5.09	-58.39
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953769	0	36	0.0	-48.61	300.48	-2.63	-51.24
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953770	0	34	0.0	-71.60	284.96	-2.05	-73.65
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2CCC2)CC[NH2+]C1	REAL250004953771	0	38	0.0	-57.77	305.97	-0.90	-58.67
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C[NH2+]C2	REAL250004953772	0	32	0.0	-71.18	277.68	-2.25	-73.43
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC[NH2+]C1	REAL250004953773	0	35	0.0	-63.13	298.17	-1.91	-65.04
CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC[NH2+]C1	REAL250004953774	0	37	0.0	-50.00	293.14	-0.94	-50.94
O=C([N-]S(=O)(=O)C1=NNC=C1)C1(C2CCC[NH2+]2)CC1	REAL250004953775	0	35	0.0	-65.80	294.83	-0.96	-66.76
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953776	0	32	0.0	-50.07	268.25	-5.35	-55.42
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953777	0	31	0.0	-59.47	268.72	-3.78	-63.25
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC[NH2+]C1	REAL250004953778	0	37	0.0	-73.77	299.78	-2.01	-75.78
NC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC=CCC1	REAL250004953779	0	34	-1.0	-52.17	292.14	-2.66	-54.83
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC=CCC1	REAL250004953779	1	35	0.0	-53.24	294.10	-2.05	-55.29
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCSCC1	REAL250004953780	0	31	-1.0	-45.99	271.36	-2.39	-48.38
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCSCC1	REAL250004953780	1	32	0.0	-49.85	274.47	-2.11	-51.96
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)(C1)OC2	REAL250004953781	0	30	0.0	-80.56	270.97	-5.98	-86.54
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953782	0	30	-1.0	-49.58	288.04	-3.75	-53.33
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1F	REAL250004953783	0	27	-1.0	-62.52	263.11	-2.54	-65.06
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(C1)CC[NH2+]C2	REAL250004953784	0	35	0.0	-74.73	297.34	-1.69	-76.42
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004953785	0	38	0.0	-67.92	302.90	-1.12	-69.04
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004953786	0	26	-1.0	-54.81	268.45	-5.77	-60.58
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)S1	REAL250004953786	1	27	0.0	-81.96	271.92	-5.36	-87.32
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953787	0	31	0.0	-73.12	284.87	-4.43	-77.55
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953787	1	30	-1.0	-52.99	281.24	-4.82	-57.81
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953788	0	39	0.0	-54.91	313.77	-2.57	-57.48
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953789	0	30	-1.0	-51.73	277.41	-5.83	-57.56
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953790	0	30	-1.0	-60.41	281.76	-4.64	-65.05
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953790	1	30	-1.0	-52.47	282.44	-4.59	-57.06
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2(C1)CCC[NH2+]C2	REAL250004953791	0	38	0.0	-77.66	311.71	-1.04	-78.70
CC1(CC(=O)[N-]S(=O)(=O)C2=NNC=C2)CC[NH2+]C1	REAL250004953792	0	34	0.0	-60.95	283.34	-2.41	-63.36
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC1C1CCC[NH2+]C1	REAL250004953793	0	38	0.0	-78.24	319.20	-0.65	-78.89
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953794	0	30	0.0	-63.48	270.06	-4.23	-67.71
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=NO1	REAL250004953795	0	30	0.0	-91.41	284.17	-4.40	-95.81
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953796	0	31	0.0	-48.98	269.21	-3.29	-52.27
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=NNC=C1)C1=CC=CN=C1	REAL250004953797	0	33	0.0	-48.29	294.88	-3.45	-51.74
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953798	0	32	0.0	-62.42	275.41	-3.46	-65.88
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004953799	0	32	0.0	-76.58	274.34	-2.41	-78.99
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CO1	REAL250004953800	0	32	0.0	-72.27	280.49	-5.42	-77.69
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC([NH3+])CCO1	REAL250004953801	0	35	0.0	-65.59	293.41	-4.77	-70.36
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=NNC=C3)C[C@H]12	REAL250004953802	0	35	0.0	-78.07	288.62	-2.51	-80.58
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=CC[NH2+]CCC1	REAL250004953803	0	32	0.0	-74.26	273.48	-2.07	-76.33
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC[NH2+]C12CCC2	REAL250004953804	0	35	0.0	-61.41	293.01	-1.90	-63.31
CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC([NH3+])C1	REAL250004953805	0	31	0.0	-71.26	271.95	-3.85	-75.11
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953806	0	32	0.0	-74.41	281.56	-2.91	-77.32
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004953807	0	33	0.0	-57.08	278.35	-4.48	-61.56
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)O1	REAL250004953808	0	35	0.0	-68.68	294.37	-2.66	-71.34
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=COC2=C1CNC2	REAL250004953809	0	28	-1.0	-58.46	267.69	-4.69	-63.15
O=C([N-]S(=O)(=O)C1=NNC=C1)C1=COC2=C1C[NH2+]C2	REAL250004953809	1	29	0.0	-75.26	271.19	-3.18	-78.44
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=NNC=C3)C21	REAL250004953810	0	35	0.0	-46.31	277.05	-1.82	-48.13
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953811	0	34	0.0	-59.28	284.19	-2.42	-61.70
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C[NH2+]1	REAL250004953812	0	35	0.0	-63.63	295.80	-2.76	-66.39
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CN1	REAL250004953812	1	34	-1.0	-56.07	293.11	-3.96	-60.03
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250004953813	0	34	0.0	-67.15	290.32	-3.29	-70.44
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC=CC1	REAL250004953814	0	32	0.0	-52.71	274.73	-2.46	-55.17
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC2CC1C[NH2+]C2	REAL250004953815	0	35	0.0	-39.73	276.01	-1.21	-40.94
O=C([N-]S(=O)(=O)C1=NNC=C1)C1CC[NH2+]C12CC2	REAL250004953816	0	32	0.0	-61.01	278.70	-2.33	-63.34
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953817	0	37	0.0	-60.83	306.01	-1.81	-62.64
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953818	0	31	0.0	-81.88	276.28	-3.60	-85.48
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953819	0	31	0.0	-75.41	279.09	-3.56	-78.97
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=NNC=C3)C[C@H]12	REAL250004953820	0	29	0.0	-80.00	263.74	-3.65	-83.65
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953821	0	31	0.0	-43.72	282.23	-2.33	-46.05
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C2	REAL250004953822	0	35	0.0	-58.80	289.25	-2.70	-61.50
NC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCCOC1	REAL250004953823	0	34	-1.0	-52.42	290.51	-4.93	-57.35
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CCCOC1	REAL250004953823	1	35	0.0	-51.85	293.26	-4.38	-56.23
O=C([N-]S(=O)(=O)C1=NNC=C1)C1C=CC[NH2+]C1	REAL250004953824	0	29	0.0	-63.47	258.95	-2.94	-66.41
NC1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC(F)(F)C1	REAL250004953825	0	27	-1.0	-47.34	260.65	-4.30	-51.64
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953826	0	31	-1.0	-51.59	272.54	-5.26	-56.85
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250004953826	1	32	0.0	-44.88	275.73	-3.95	-48.83
O=C([N-]S(=O)(=O)C1=NNC=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004953827	0	32	0.0	-46.42	271.30	-2.29	-48.71
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953828	0	35	0.0	-49.78	292.93	-3.78	-53.56
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250004953829	0	35	0.0	-47.41	304.39	-3.43	-50.84
NC(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC2CC2C1	REAL250004953830	0	34	-1.0	-51.06	296.35	-2.39	-53.45
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC2CC2C1	REAL250004953830	1	35	0.0	-56.21	291.97	-1.92	-58.13
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250004953831	0	31	0.0	-86.44	289.78	-4.60	-91.04
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C[NH2+]1	REAL250004953832	0	31	0.0	-61.61	269.75	-2.87	-64.48
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953833	0	44	0.0	-78.30	345.32	-1.80	-80.10
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953833	1	45	1.0	-84.46	347.60	-1.56	-86.02
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953834	0	44	0.0	-81.41	343.36	-1.62	-83.03
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953834	1	45	1.0	-85.44	346.32	-1.30	-86.74
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953835	0	45	1.0	-82.43	346.84	-1.17	-83.60
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C1	REAL250004953836	0	43	1.0	-80.87	330.94	-0.58	-81.45
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953837	0	45	1.0	-81.61	346.84	-1.17	-82.78
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C1	REAL250004953838	0	41	1.0	-92.04	323.19	-1.11	-93.15
CNC(=O)CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953839	0	40	0.0	-81.34	329.92	-2.59	-83.93
C=CCCC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953840	0	42	0.0	-78.24	341.81	-1.79	-80.03
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953840	1	43	1.0	-85.75	342.88	-1.49	-87.24
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953841	0	43	1.0	-95.53	326.81	-0.99	-96.52
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953842	0	42	1.0	-107.05	325.74	-2.20	-109.25
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C1	REAL250004953843	0	40	1.0	-88.22	320.20	-2.33	-90.55
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953844	0	42	1.0	-100.02	324.07	-2.32	-102.34
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004953845	0	41	1.0	-121.44	327.85	-1.77	-123.21
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953846	0	43	1.0	-84.91	334.69	-1.33	-86.24
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004953847	0	43	1.0	-99.17	335.75	-0.57	-99.74
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953848	0	43	1.0	-107.75	337.44	-2.80	-110.55
CCC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953849	0	39	0.0	-81.72	309.85	0.35	-81.37
CSCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953850	0	37	0.0	-78.71	315.04	0.34	-78.37
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250004953851	0	43	1.0	-96.60	338.84	-1.60	-98.20
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004953852	0	43	1.0	-103.15	336.09	-1.54	-104.69
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C1	REAL250004953853	0	43	1.0	-81.29	328.74	-1.60	-82.89
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953854	0	40	1.0	-95.54	316.95	-2.23	-97.77
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C1	REAL250004953855	0	41	1.0	-83.93	316.49	-0.90	-84.83
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C1	REAL250004953856	0	41	1.0	-91.26	319.20	-2.46	-93.72
CC(C)CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953857	0	42	0.0	-80.99	330.86	1.16	-79.83
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C1	REAL250004953858	0	41	1.0	-81.71	317.27	-0.99	-82.70
CCC(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953859	0	42	0.0	-80.46	327.58	1.05	-79.41
C=CCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953860	0	37	0.0	-80.52	304.61	0.43	-80.09
CCCCC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953861	0	45	0.0	-81.71	352.79	1.89	-79.82
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953862	0	39	0.0	-82.68	320.05	0.26	-82.42
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953863	0	36	0.0	-96.42	312.66	-3.84	-100.26
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC=CC2)C1	REAL250004953864	0	38	0.0	-81.64	306.68	0.83	-80.81
C=CCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953865	0	40	0.0	-80.88	326.11	1.21	-79.67
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953866	0	39	0.0	-85.89	318.63	0.23	-85.66
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2CC2)C1	REAL250004953867	0	37	0.0	-81.45	302.09	0.59	-80.86
CO[C@@H](C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953868	0	37	0.0	-84.68	303.88	-0.93	-85.61
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953869	0	36	0.0	-81.00	303.20	-0.56	-81.56
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004953870	0	39	0.0	-83.03	325.24	0.32	-82.71
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC=CCC2)C1	REAL250004953871	0	41	0.0	-81.40	324.27	1.54	-79.86
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CSC=N2)C1	REAL250004953872	0	33	0.0	-86.86	294.49	-1.74	-88.60
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC23CC3)C1	REAL250004953873	0	38	0.0	-83.18	314.17	1.31	-81.87
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CCOCC2)C1	REAL250004953874	0	41	0.0	-82.50	324.34	-0.82	-83.32
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CSC=C2)C1	REAL250004953875	0	34	0.0	-85.12	299.93	0.32	-84.80
CCOCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953876	0	40	0.0	-79.14	325.83	-0.86	-80.00
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2CCC2)C1	REAL250004953877	0	40	0.0	-81.31	318.20	1.16	-80.15
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2CCOC2)C1	REAL250004953878	0	41	0.0	-80.68	324.51	-0.86	-81.54
CC(C)(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953879	0	39	0.0	-81.82	310.94	0.27	-81.55
CCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953880	0	39	0.0	-80.96	313.30	0.65	-80.31
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CC=CN=C2)C1	REAL250004953881	0	36	0.0	-82.62	303.79	-0.31	-82.93
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CC=CO2)C1	REAL250004953882	0	34	0.0	-85.03	289.18	-0.59	-85.62
CC(=O)NCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953883	0	37	0.0	-78.77	308.68	-3.21	-81.98
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2)C1	REAL250004953884	0	37	0.0	-86.21	308.76	1.45	-84.76
CC(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953885	0	39	0.0	-80.05	308.53	0.43	-79.62
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CCCCC2)C1	REAL250004953886	0	43	0.0	-82.16	332.48	1.64	-80.52
CCCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953887	0	42	0.0	-81.08	335.62	1.38	-79.70
CC1=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C=CO1	REAL250004953888	0	37	0.0	-84.33	309.52	0.11	-84.22
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2C=CCC2)C1	REAL250004953889	0	41	0.0	-82.43	326.50	1.56	-80.87
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953890	0	37	0.0	-86.70	307.91	0.97	-85.73
CC1=CC=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C=C1	REAL250004953891	0	40	0.0	-86.42	330.16	2.13	-84.29
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CCC2)C1	REAL250004953892	0	37	0.0	-82.10	297.01	0.39	-81.71
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CCCC2)C1	REAL250004953893	0	40	0.0	-82.25	314.21	0.92	-81.33
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953894	0	40	0.0	-84.08	322.73	2.12	-81.96
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2CCCC2)C1	REAL250004953895	0	43	0.0	-81.13	333.49	1.69	-79.44
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CC=CS2)C1	REAL250004953896	0	34	0.0	-84.29	297.90	0.43	-83.86
CC(C)(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953897	0	42	0.0	-78.49	324.32	0.85	-77.64
CC1CC1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953898	0	37	0.0	-81.26	297.62	0.49	-80.77
CCC(CC)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953899	0	42	0.0	-80.69	325.66	1.63	-79.06
CC(C)SCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953900	0	40	0.0	-82.58	333.10	1.05	-81.53
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004953901	0	40	0.0	-86.90	330.17	2.12	-84.78
CCOCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953902	0	37	0.0	-84.18	304.88	-0.68	-84.86
CN1C=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C=N1	REAL250004953903	0	37	0.0	-84.40	313.22	-0.85	-85.25
CSC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953904	0	37	0.0	-83.40	312.63	0.05	-83.35
CCSCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953905	0	40	0.0	-78.69	336.50	1.22	-77.47
CCCCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953906	0	45	0.0	-80.88	357.11	2.16	-78.72
CCCC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953907	0	42	0.0	-81.95	331.29	1.11	-80.84
CC1=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)OC=C1	REAL250004953908	0	37	0.0	-84.81	307.08	0.05	-84.76
C=CCSCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953909	0	38	0.0	-82.23	327.64	0.98	-81.25
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2CCCO2)C1	REAL250004953910	0	41	0.0	-86.48	327.17	0.00	-86.48
CC(=O)NCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953911	0	40	0.0	-88.82	331.09	-2.58	-91.40
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953912	0	38	0.0	-87.84	312.85	1.30	-86.54
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C1	REAL250004953913	0	40	1.0	-82.06	311.90	-1.35	-83.41
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C1	REAL250004953914	0	43	1.0	-105.87	331.65	-0.81	-106.68
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004953915	0	39	0.0	-87.26	323.84	-0.68	-87.94
NC1=CC=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C=C1	REAL250004953916	0	39	0.0	-87.80	323.73	-0.67	-88.47
[NH3+]CCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953917	0	39	1.0	-105.50	311.24	-2.77	-108.27
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C1	REAL250004953918	0	43	1.0	-103.01	331.51	-0.81	-103.82
CC(C)C(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953919	0	41	0.0	-78.09	323.61	-2.18	-80.27
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953919	1	42	1.0	-84.90	323.78	-2.21	-87.11
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953920	0	44	0.0	-81.74	344.42	-1.88	-83.62
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953920	1	45	1.0	-85.08	346.60	-1.32	-86.40
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953921	0	42	1.0	-111.04	333.56	-2.02	-113.06
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953922	0	39	0.0	-83.09	320.73	-6.99	-90.08
CC[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953923	0	38	0.0	-78.40	307.49	-3.13	-81.53
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953923	1	39	1.0	-84.89	308.63	-2.82	-87.71
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953924	0	39	0.0	-82.22	318.53	-0.38	-82.60
NOCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953925	0	33	0.0	-83.50	278.52	-3.28	-86.78
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953926	0	44	0.0	-81.14	336.16	-1.72	-82.86
NC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CCCC1	REAL250004953927	0	42	0.0	-80.56	328.93	-1.95	-82.51
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C1	REAL250004953927	1	43	1.0	-95.42	332.46	-1.73	-97.15
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953928	0	45	1.0	-112.69	355.05	-1.24	-113.93
NC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250004953929	0	36	0.0	-80.51	296.46	-3.03	-83.54
C[NH2+]CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953930	0	39	1.0	-95.58	311.48	-1.68	-97.26
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C1	REAL250004953931	0	41	1.0	-80.03	319.79	-0.66	-80.69
CC(N)(C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C1CC1	REAL250004953932	0	42	0.0	-81.38	332.29	-1.62	-83.00
CC([NH3+])(C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C1CC1	REAL250004953932	1	43	1.0	-93.52	333.15	-1.26	-94.78
CC([NH3+])CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953933	0	39	1.0	-82.12	306.89	-2.74	-84.86
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953934	0	44	0.0	-80.09	344.57	-1.70	-81.79
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953934	1	45	1.0	-91.80	345.24	-1.49	-93.29
CC1=CC=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)N1C	REAL250004953935	0	41	0.0	-88.39	330.95	1.86	-86.53
CC1=CC=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)O1	REAL250004953936	0	37	0.0	-85.80	313.12	0.18	-85.62
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C1	REAL250004953937	0	40	1.0	-98.79	312.00	-1.58	-100.37
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953938	0	40	1.0	-105.18	327.15	-5.70	-110.88
NCC(=O)NCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953938	1	39	0.0	-78.72	323.85	-6.10	-84.82
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C1	REAL250004953939	0	43	1.0	-82.51	343.27	0.17	-82.34
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C1	REAL250004953940	0	43	1.0	-92.42	343.14	-0.11	-92.53
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953941	0	42	1.0	-80.46	328.78	-0.88	-81.34
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953942	0	45	1.0	-92.59	351.15	-0.35	-92.94
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C1	REAL250004953943	0	40	1.0	-80.45	321.58	-0.68	-81.13
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C1	REAL250004953944	0	43	1.0	-80.99	330.11	-0.58	-81.57
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953945	0	39	1.0	-82.30	307.63	-1.75	-84.05
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953946	0	41	0.0	-78.42	322.68	-2.51	-80.93
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953946	1	42	1.0	-84.32	324.74	-1.87	-86.19
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C1	REAL250004953947	0	40	1.0	-82.06	312.12	-1.39	-83.45
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C1	REAL250004953948	0	43	1.0	-81.25	332.12	-0.63	-81.88
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953949	0	41	0.0	-81.68	320.33	-2.54	-84.22
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953949	1	42	1.0	-84.67	324.74	-1.87	-86.54
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953950	0	44	0.0	-80.92	338.78	-1.51	-82.43
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953950	1	45	1.0	-84.87	342.75	-1.24	-86.11
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C1	REAL250004953951	0	41	1.0	-110.04	325.35	-0.79	-110.83
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C1	REAL250004953952	0	43	1.0	-80.14	332.94	-0.57	-80.71
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C1	REAL250004953953	0	41	1.0	-107.04	322.88	-2.07	-109.11
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CNCCO2)C1	REAL250004953953	1	40	0.0	-84.94	320.55	-3.47	-88.41
CC[NH2+]CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953954	0	39	1.0	-82.31	311.61	-1.39	-83.70
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004953955	0	40	1.0	-105.22	316.25	-2.39	-107.61
CCCC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953956	0	41	0.0	-81.57	326.98	-2.38	-83.95
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953956	1	42	1.0	-85.08	330.07	-2.05	-87.13
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CSCN2)C1	REAL250004953957	0	37	0.0	-78.21	310.10	-3.01	-81.22
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)C1	REAL250004953957	1	38	1.0	-80.59	312.46	-1.49	-82.08
COCCC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953958	0	42	0.0	-82.29	339.21	-4.09	-86.38
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953958	1	43	1.0	-87.10	342.24	-3.76	-90.86
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953959	0	39	1.0	-82.28	307.69	-1.76	-84.04
CCCCC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953960	0	44	0.0	-81.41	348.48	-1.60	-83.01
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953960	1	45	1.0	-85.05	351.57	-1.27	-86.32
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953961	0	39	1.0	-100.72	308.01	-2.92	-103.64
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC[NH2+]C1	REAL250004953962	0	43	1.0	-100.40	332.29	-1.13	-101.53
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953963	0	39	1.0	-82.92	306.89	-2.74	-85.66
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953964	0	39	1.0	-82.14	306.89	-2.74	-84.88
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953965	0	45	1.0	-80.44	339.90	-1.36	-81.80
NC1=CC=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C=N1	REAL250004953966	0	38	0.0	-84.37	318.71	-1.59	-85.96
NC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CCC1	REAL250004953967	0	39	0.0	-80.38	310.31	-2.49	-82.87
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C1	REAL250004953967	1	40	1.0	-95.37	312.30	-2.23	-97.60
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2COCCN2)C1	REAL250004953968	0	40	0.0	-79.41	318.98	-4.28	-83.69
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CCC[NH2+]1	REAL250004953969	0	43	1.0	-89.73	330.09	-0.78	-90.51
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=COC=C2)C1	REAL250004953970	0	34	0.0	-86.73	291.50	-0.65	-87.38
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)C1	REAL250004953971	0	40	0.0	-80.30	319.88	-4.27	-84.57
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953972	0	40	1.0	-102.11	323.54	-3.21	-105.32
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953973	0	45	1.0	-103.95	345.60	-1.59	-105.54
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953974	0	42	1.0	-105.38	330.03	-2.08	-107.46
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953975	0	42	1.0	-98.47	321.80	-2.47	-100.94
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)C1	REAL250004953976	0	40	1.0	-97.79	318.16	-1.56	-99.35
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953977	0	38	0.0	-81.36	304.67	-3.10	-84.46
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953977	1	39	1.0	-84.62	308.58	-2.82	-87.44
[NH3+]C(CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C1CC1	REAL250004953978	0	43	1.0	-80.48	332.64	-0.99	-81.47
COCC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953979	0	39	0.0	-79.94	319.95	-4.83	-84.77
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953980	0	38	0.0	-79.44	317.83	-2.90	-82.34
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953981	0	45	1.0	-107.05	337.00	-1.68	-108.73
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C[NH2+]C1	REAL250004953982	0	40	1.0	-94.56	313.21	-1.81	-96.37
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953983	0	40	1.0	-105.78	322.89	-3.53	-109.31
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953984	0	38	1.0	-84.60	317.36	-0.89	-85.49
C#CCNCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953984	1	37	0.0	-81.93	315.20	-2.31	-84.24
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CCCC1	REAL250004953985	0	43	0.0	-83.17	333.54	1.45	-81.72
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953986	0	45	1.0	-81.89	350.89	0.05	-81.84
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CCC1	REAL250004953987	0	43	1.0	-91.71	331.12	-0.74	-92.45
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953988	0	42	1.0	-81.00	329.31	-0.92	-81.92
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953989	0	45	1.0	-80.70	350.81	-0.15	-80.85
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953990	0	43	1.0	-79.00	339.30	-0.20	-79.20
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C1	REAL250004953991	0	43	1.0	-103.70	330.97	-0.79	-104.49
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C1	REAL250004953992	0	41	1.0	-106.10	322.88	-2.07	-108.17
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)C1	REAL250004953992	1	40	0.0	-84.93	320.56	-3.47	-88.40
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=N1	REAL250004953993	0	38	0.0	-87.78	317.70	-1.64	-89.42
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C1	REAL250004953994	0	43	1.0	-82.68	332.59	-1.63	-84.31
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953995	0	42	0.0	-81.26	334.88	-1.54	-82.80
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953995	1	43	1.0	-84.98	340.01	-1.27	-86.25
NC1=CN=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C=N1	REAL250004953996	0	37	0.0	-86.74	314.48	-3.57	-90.31
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C1	REAL250004953997	0	41	1.0	-106.83	323.43	-2.12	-108.95
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)C1	REAL250004953997	1	40	0.0	-84.87	318.30	-3.43	-88.30
NC(C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C1CCC1	REAL250004953998	0	42	0.0	-82.06	334.13	-1.84	-83.90
[NH3+]C(C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C1CCC1	REAL250004953998	1	43	1.0	-85.93	329.70	-1.37	-87.30
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004953999	0	42	1.0	-96.10	329.70	-1.04	-97.14
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954000	0	42	1.0	-82.82	323.95	-1.06	-83.88
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004954001	0	40	1.0	-103.89	316.31	-2.43	-106.32
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954002	0	42	1.0	-101.29	324.24	-2.29	-103.58
NC1=CC=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)N=C1	REAL250004954003	0	38	0.0	-89.16	317.62	-2.51	-91.67
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954004	0	45	1.0	-105.94	355.29	-0.14	-106.08
COC1(CC(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250004954005	0	41	0.0	-83.55	331.31	0.07	-83.48
COCCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954006	0	43	0.0	-80.22	346.97	-0.28	-80.50
CC(C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C1CC1	REAL250004954007	0	40	0.0	-80.67	319.55	1.22	-79.45
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CNC(=O)C2)C1	REAL250004954008	0	38	0.0	-78.02	311.70	-3.36	-81.38
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CCC2F)C1	REAL250004954009	0	37	0.0	-86.09	301.99	0.42	-85.67
COC(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954010	0	40	0.0	-82.36	323.11	-0.36	-82.72
CCCC(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954011	0	45	0.0	-80.23	349.07	1.80	-78.43
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CCCCO2)C1	REAL250004954012	0	41	0.0	-86.05	325.39	0.33	-85.72
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CCOC1	REAL250004954013	0	41	0.0	-79.78	324.58	-1.15	-80.93
CCCC=CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954014	0	40	0.0	-83.11	327.29	1.21	-81.90
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C=CC2=CC=CO2)C1	REAL250004954015	0	38	0.0	-84.53	323.71	0.73	-83.80
CCC=CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954016	0	37	0.0	-83.40	305.80	0.43	-82.97
COCC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954017	0	40	0.0	-79.59	324.51	-1.19	-80.78
CCC(CC)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954018	0	45	0.0	-80.78	345.61	1.65	-79.13
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954019	0	45	0.0	-80.80	343.92	1.51	-79.29
CCCC(CC)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954020	0	45	0.0	-81.13	347.49	2.36	-78.77
COC(C)CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954021	0	43	0.0	-81.97	345.01	-0.29	-82.26
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954022	0	43	0.0	-82.46	335.37	1.59	-80.87
COCC(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954023	0	43	0.0	-81.53	341.47	-0.46	-81.99
CCCC(C)=CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954024	0	43	0.0	-81.80	343.79	1.86	-79.94
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=COC=N2)C1	REAL250004954025	0	33	0.0	-85.46	286.03	-4.13	-89.59
CC(C)C(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954026	0	42	0.0	-80.51	325.70	0.88	-79.63
CCC(SC)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954027	0	40	0.0	-80.19	334.35	0.81	-79.38
CSC(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954028	0	40	0.0	-82.19	330.86	0.87	-81.32
COCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954029	0	40	0.0	-82.78	325.47	-1.06	-83.84
CCOC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954030	0	40	0.0	-85.05	325.92	-0.02	-85.07
CCOCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954031	0	43	0.0	-82.64	347.33	-0.10	-82.74
CC(C)OCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954032	0	43	0.0	-79.34	346.10	-0.12	-79.46
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954033	0	37	0.0	-82.24	305.65	-0.33	-82.57
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)COCC2CC2)C1	REAL250004954034	0	41	0.0	-84.61	336.55	0.90	-83.71
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2=NNC=C2)C1	REAL250004954035	0	37	0.0	-88.05	309.37	-1.47	-89.52
N#CCCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954036	0	40	0.0	-81.28	334.15	1.16	-80.12
CC1CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004954037	0	40	0.0	-82.26	317.61	0.94	-81.32
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954038	0	45	0.0	-78.63	338.54	1.33	-77.30
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954039	0	43	0.0	-77.76	332.16	1.29	-76.47
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CCC2CCC2)C1	REAL250004954040	0	43	0.0	-81.40	340.82	1.90	-79.50
COC1CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004954041	0	41	0.0	-84.94	331.34	-0.70	-85.64
N#CC1=CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=CO1	REAL250004954042	0	35	0.0	-80.47	312.36	-0.12	-80.59
CC1(CCC(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250004954043	0	43	0.0	-81.14	339.77	1.79	-79.35
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954044	0	36	0.0	-79.64	302.73	-1.79	-81.43
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC1(F)F	REAL250004954045	0	37	0.0	-81.01	312.82	0.62	-80.39
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2COC(=O)N2)C1	REAL250004954046	0	36	0.0	-82.17	303.26	-4.37	-86.54
CC1COC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004954047	0	41	0.0	-86.01	327.24	0.24	-85.77
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC3)C1	REAL250004954048	0	41	0.0	-84.76	325.06	1.69	-83.07
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2CF)C1	REAL250004954049	0	37	0.0	-83.64	307.35	0.69	-82.95
C=CCOCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954050	0	38	0.0	-84.45	317.78	-0.11	-84.56
CSCC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954051	0	40	0.0	-79.25	334.27	0.85	-78.40
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954052	0	45	0.0	-81.47	347.86	1.51	-79.96
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=NC=CC=N2)C1	REAL250004954053	0	35	0.0	-91.30	299.41	-1.20	-92.50
CC1=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)OC=N1	REAL250004954054	0	36	0.0	-82.41	301.87	-3.31	-85.72
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CC=CN=N2)C1	REAL250004954055	0	35	0.0	-84.63	297.64	-1.49	-86.12
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CCC2CC2)C1	REAL250004954056	0	40	0.0	-80.95	323.41	1.43	-79.52
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954057	0	40	0.0	-81.67	318.27	0.99	-80.68
CSC=CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954058	0	35	0.0	-82.06	306.83	-0.04	-82.10
CC1=COC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954059	0	37	0.0	-86.11	310.37	0.01	-86.10
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C=CCC1	REAL250004954060	0	41	0.0	-82.16	326.60	1.34	-80.82
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC3CC3C2)C1	REAL250004954061	0	41	0.0	-82.34	325.41	1.67	-80.67
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954062	0	43	0.0	-82.02	334.12	1.34	-80.68
CC1=COC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004954063	0	37	0.0	-85.37	311.03	0.10	-85.27
C=CC(CC)CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954064	0	43	0.0	-79.45	341.85	1.66	-77.79
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[C@H]3C2)C1	REAL250004954065	0	41	0.0	-82.23	323.26	1.72	-80.51
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC=CC1	REAL250004954066	0	41	0.0	-82.06	324.22	1.42	-80.64
CC(C)(CF)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954067	0	39	0.0	-77.24	316.55	0.34	-76.90
CC(CF)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954068	0	36	0.0	-76.83	297.65	-0.17	-77.00
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC1F	REAL250004954069	0	37	0.0	-79.01	307.55	0.59	-78.42
COCC(OC)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954070	0	41	0.0	-83.26	334.63	-1.53	-84.79
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2C3(CC3)C23CC3)C1	REAL250004954071	0	42	0.0	-84.13	344.31	2.84	-81.29
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)COC2CC2)C1	REAL250004954072	0	38	0.0	-85.11	315.25	0.10	-85.01
CCC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)COC1	REAL250004954073	0	41	0.0	-80.92	323.55	-1.00	-81.92
CCC(C)OCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954074	0	43	0.0	-84.83	346.74	0.82	-84.01
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954075	0	38	0.0	-90.59	314.14	-0.10	-90.69
CN1C=CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=N1	REAL250004954076	0	37	0.0	-91.11	310.62	-0.83	-91.94
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CCCOC2)C1	REAL250004954077	0	41	0.0	-79.78	323.49	-0.75	-80.53
CCCSCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954078	0	40	0.0	-82.09	336.33	1.22	-80.87
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC(F)(F)C2)C1	REAL250004954079	0	37	0.0	-76.99	310.25	0.56	-76.43
CC1=CON=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954080	0	36	0.0	-85.73	302.49	-0.70	-86.43
CC1(C)CC1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954081	0	40	0.0	-81.70	318.24	0.99	-80.71
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C=C2CCCC2)C1	REAL250004954082	0	41	0.0	-83.97	324.51	1.69	-82.28
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2CCC(=O)O2)C1	REAL250004954083	0	37	0.0	-86.15	307.29	0.27	-85.88
CCOC(CC)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954084	0	43	0.0	-85.26	342.68	0.65	-84.61
CC(CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C1CC1	REAL250004954085	0	43	0.0	-80.10	338.19	1.88	-78.22
CC1=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)N=CO1	REAL250004954086	0	36	0.0	-84.94	302.01	-3.29	-88.23
C=CCCOCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954087	0	41	0.0	-83.63	339.19	0.68	-82.95
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CC=C(F)O2)C1	REAL250004954088	0	34	0.0	-78.62	297.63	-0.53	-79.15
CC(C)OCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954089	0	40	0.0	-84.37	325.15	0.06	-84.31
CCC(OC)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954090	0	40	0.0	-83.25	325.39	-0.16	-83.41
COC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954091	0	37	0.0	-84.62	303.83	-0.94	-85.56
CN1C=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)N=N1	REAL250004954092	0	36	0.0	-84.63	306.13	-2.30	-86.93
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC=CCO2)C1	REAL250004954093	0	39	0.0	-85.50	317.19	0.19	-85.31
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2CC(F)C2)C1	REAL250004954094	0	40	0.0	-79.40	324.74	1.25	-78.15
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)C1	REAL250004954095	0	37	0.0	-79.74	309.91	-2.87	-82.61
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)C1	REAL250004954095	1	38	1.0	-79.89	311.43	-1.51	-81.40
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954096	0	43	1.0	-82.64	331.37	-0.81	-83.45
C=C(C)CCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954097	0	43	0.0	-81.06	347.72	1.87	-79.19
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954098	0	35	0.0	-77.46	302.01	0.27	-77.19
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954099	0	39	0.0	-83.08	320.74	-6.99	-90.07
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CCC[N+](=O)[O-])C1	REAL250004954100	0	38	0.0	-83.48	320.89	0.27	-83.21
CCC(C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C(C)C	REAL250004954101	0	45	0.0	-80.19	342.06	2.12	-78.07
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C1	REAL250004954102	0	41	1.0	-82.43	319.83	-4.20	-86.63
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954103	0	43	1.0	-80.58	339.79	-3.61	-84.19
CC1=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)NC=N1	REAL250004954104	0	37	0.0	-84.12	305.83	-0.57	-84.69
NC(C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C1CC1	REAL250004954105	0	39	0.0	-78.58	314.76	-2.20	-80.78
[NH3+]C(C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C1CC1	REAL250004954105	1	40	1.0	-85.13	317.20	-1.87	-87.00
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC(F)C2)C1	REAL250004954106	0	37	0.0	-82.88	302.46	0.49	-82.39
CCC(F)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954107	0	36	0.0	-80.66	299.09	-0.13	-80.79
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954108	0	42	1.0	-106.87	329.23	-2.30	-109.17
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954109	0	39	1.0	-82.28	307.69	-1.76	-84.04
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250004954110	0	40	1.0	-92.14	319.57	-1.14	-93.28
CC1CC(C)(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004954111	0	43	0.0	-83.57	338.16	1.52	-82.05
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954112	0	41	0.0	-90.48	333.82	0.73	-89.75
C#CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CCCC1	REAL250004954113	0	42	0.0	-83.73	339.31	1.85	-81.88
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC(C#N)C1	REAL250004954114	0	41	0.0	-92.65	332.98	1.00	-91.65
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954115	0	44	0.0	-81.40	348.48	-1.60	-83.00
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954115	1	45	1.0	-85.06	351.62	-1.27	-86.33
NC1=CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=CC=N1	REAL250004954116	0	38	0.0	-84.02	319.08	-1.57	-85.59
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954117	0	41	0.0	-88.37	331.71	2.33	-86.04
CC1(C(N)C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250004954118	0	42	0.0	-80.78	326.68	-1.43	-82.21
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004954119	0	43	1.0	-107.60	331.99	-1.75	-109.35
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C1	REAL250004954120	0	38	1.0	-107.88	307.80	-1.68	-109.56
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C1	REAL250004954121	0	41	1.0	-108.19	322.95	-0.77	-108.96
C=CCC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954122	0	39	0.0	-81.27	318.79	-2.62	-83.89
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954122	1	40	1.0	-84.43	321.81	-2.28	-86.71
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954123	0	39	0.0	-83.67	312.74	-6.14	-89.81
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954124	0	39	0.0	-83.67	312.74	-6.14	-89.81
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C1	REAL250004954125	0	43	1.0	-102.65	330.69	-0.79	-103.44
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC2F)C1	REAL250004954126	0	34	0.0	-77.86	288.50	-0.07	-77.93
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CN2N=CN=N2)C1	REAL250004954127	0	35	0.0	-83.29	300.62	-1.74	-85.03
CC(C)=CCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954128	0	43	0.0	-81.05	344.95	1.83	-79.22
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C(F)CC2CC2)C1	REAL250004954129	0	40	0.0	-80.70	330.74	1.41	-79.29
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2COC(=O)N2)C1	REAL250004954130	0	36	0.0	-82.22	303.55	-4.35	-86.57
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2COC(=O)N2)C1	REAL250004954131	0	36	0.0	-82.24	301.45	-4.30	-86.54
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954132	0	40	1.0	-114.04	334.27	-2.19	-116.23
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C1CC1	REAL250004954133	0	43	1.0	-81.03	337.66	-1.24	-82.27
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C1CC1	REAL250004954134	0	43	1.0	-81.49	336.82	-1.19	-82.68
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC(F)C1	REAL250004954135	0	40	0.0	-83.70	323.02	0.98	-82.72
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954136	0	44	0.0	-79.93	337.36	-1.90	-81.83
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954136	1	45	1.0	-91.71	338.33	-1.64	-93.35
CCSC(C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954137	0	40	0.0	-83.84	334.20	0.94	-82.90
CC(CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)C(F)F	REAL250004954138	0	39	0.0	-79.82	320.76	0.61	-79.21
C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954139	0	37	0.0	-82.94	300.98	0.56	-82.38
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954140	0	43	1.0	-107.61	345.32	-3.42	-111.03
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954141	0	42	0.0	-80.80	336.09	1.11	-79.69
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954142	0	37	0.0	-79.02	321.64	0.96	-78.06
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954143	0	43	1.0	-108.50	341.05	-1.60	-110.10
CCC(CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1)OC	REAL250004954144	0	43	0.0	-81.45	338.88	0.29	-81.16
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004954145	0	43	1.0	-108.99	335.52	-1.64	-110.63
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954146	0	43	0.0	-83.20	341.23	1.87	-81.33
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C23CC(C2)CO3)C1	REAL250004954147	0	39	0.0	-83.92	315.46	-1.02	-84.94
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CCC1	REAL250004954148	0	43	1.0	-100.50	329.79	-0.89	-101.39
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2CC=CCC2)C1	REAL250004954149	0	41	0.0	-81.52	322.86	1.53	-79.99
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2CC(=O)C2)C1	REAL250004954150	0	39	0.0	-81.79	320.82	0.25	-81.54
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954151	0	45	1.0	-104.67	347.66	-1.22	-105.89
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C1	REAL250004954152	0	43	1.0	-105.07	338.14	-1.32	-106.39
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954153	0	42	1.0	-93.53	333.99	-0.88	-94.41
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954154	0	40	0.0	-74.51	327.77	0.50	-74.01
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954155	0	42	0.0	-84.08	335.96	-3.98	-88.06
CC1(F)CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004954156	0	40	0.0	-82.85	324.13	0.98	-81.87
CCSCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954157	0	37	0.0	-82.56	314.83	0.42	-82.14
NC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC=CC1	REAL250004954158	0	40	0.0	-82.31	321.10	-2.06	-84.37
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C1	REAL250004954158	1	41	1.0	-94.78	322.51	-1.78	-96.56
CC1CCC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)O1	REAL250004954159	0	41	0.0	-86.59	327.64	0.37	-86.22
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954160	0	39	1.0	-107.00	318.58	-2.77	-109.77
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC23CC(C2)C3)C1	REAL250004954161	0	41	0.0	-81.55	324.07	1.77	-79.78
CCC=CC=CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954162	0	41	0.0	-83.41	340.97	1.86	-81.55
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2CC=CC2)C1	REAL250004954163	0	41	0.0	-81.16	326.07	1.61	-79.55
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CCCCCF)C1	REAL250004954164	0	42	0.0	-82.27	342.21	1.52	-80.75
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2CC(=O)CO2)C1	REAL250004954165	0	37	0.0	-83.39	310.03	-1.42	-84.81
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954166	0	43	1.0	-93.00	346.78	-0.32	-93.32
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H](F)C3)C1	REAL250004954167	0	38	0.0	-86.02	314.45	1.18	-84.84
C[C@H](ON)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954168	0	36	0.0	-83.66	300.02	-2.58	-86.24
C=CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CCC1	REAL250004954169	0	41	0.0	-83.25	326.05	1.67	-81.58
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954170	0	43	1.0	-97.41	329.95	-1.83	-99.24
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C[C@H]3CC[C@@H]([NH3+])C3)C[C@H]12	REAL250004954171	0	41	0.0	-84.45	329.49	1.66	-82.79
CO[C@H](C)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954172	0	37	0.0	-84.73	304.12	-0.98	-85.71
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2COC(=O)O2)C1	REAL250004954173	0	35	0.0	-84.53	299.75	-0.63	-85.16
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H]3C[C@@H]32)C1	REAL250004954174	0	41	0.0	-82.57	320.44	1.45	-81.12
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004954175	0	39	0.0	-87.78	324.10	0.28	-87.50
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C[C@H]3CC[C@@H]([NH3+])C3)C[C@@H]12	REAL250004954176	0	41	1.0	-108.11	328.86	-1.68	-109.79
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954177	0	36	0.0	-85.02	299.61	-2.61	-87.63
NOCCCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954178	0	39	0.0	-82.72	320.97	-2.73	-85.45
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CC2=CN=CN=C2)C1	REAL250004954179	0	38	0.0	-80.39	319.94	0.09	-80.30
COC[C@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954180	0	39	0.0	-79.68	319.89	-4.83	-84.51
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954181	0	45	1.0	-81.33	342.00	-1.42	-82.75
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954182	0	45	1.0	-80.88	339.49	-1.33	-82.21
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2CC2(F)F)C1	REAL250004954183	0	34	0.0	-80.33	294.34	-0.01	-80.34
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2CC2(F)F)C1	REAL250004954184	0	34	0.0	-80.49	294.36	-0.01	-80.50
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C[C@H]3CC[C@@H]([NH3+])C3)C[C@@H]12	REAL250004954185	0	41	0.0	-84.93	330.75	1.69	-83.24
CC(C)(ON)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954186	0	39	0.0	-85.39	315.76	-1.87	-87.26
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954187	0	42	1.0	-82.28	325.34	-1.93	-84.21
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954188	0	42	1.0	-81.42	325.34	-1.93	-83.35
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2CCC(=O)O2)C1	REAL250004954189	0	37	0.0	-89.77	309.46	0.21	-89.56
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C1	REAL250004954190	0	43	1.0	-93.89	330.97	-1.77	-95.66
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954191	0	35	0.0	-77.61	292.75	-3.81	-81.42
CCOCC(N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954192	0	42	0.0	-78.10	342.32	-3.92	-82.02
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954193	0	41	0.0	-78.21	328.12	-2.31	-80.52
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954193	1	42	1.0	-85.04	330.12	-2.05	-87.09
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C(F)C2CCC2)C1	REAL250004954194	0	40	0.0	-80.60	322.01	1.10	-79.50
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954195	0	42	1.0	-100.35	333.77	-2.25	-102.60
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954196	0	43	1.0	-83.71	328.48	-1.25	-84.96
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954197	0	37	1.0	-103.12	298.87	-2.80	-105.92
CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC([NH3+])C1	REAL250004954198	0	43	1.0	-105.29	336.24	-1.87	-107.16
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C23CC(C2)OC3)C1	REAL250004954199	0	39	0.0	-81.03	315.45	-1.15	-82.18
C[C@H]1C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)[C@H]1C	REAL250004954200	0	40	0.0	-83.67	320.24	1.20	-82.47
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954201	0	41	0.0	-81.73	321.71	-0.98	-82.71
N#CC1(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)CC(=O)C1	REAL250004954202	0	37	0.0	-78.99	319.88	-0.40	-79.39
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]2C(F)F)C1	REAL250004954203	0	37	0.0	-80.08	306.39	0.79	-79.29
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C[C@H]1CC[C@@H]([NH3+])C1	REAL250004954204	0	42	0.0	-80.68	335.84	1.19	-79.49
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C[C@H]3CC[C@@H]([NH3+])C3)C[C@H]12	REAL250004954205	0	41	1.0	-116.33	327.67	-1.65	-117.98
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)CN2C=NC=N2)C1	REAL250004954206	0	36	0.0	-86.61	305.29	0.96	-85.65
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C1	REAL250004954207	0	41	1.0	-97.06	323.14	-0.97	-98.03
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N2)C1	REAL250004954208	0	35	0.0	-81.62	296.10	-4.23	-85.85
[NH3+][C@@H]1CC[C@H](CS(=O)(=O)[N-]C(=O)C2C3C4CC2CC43)C1	REAL250004954209	0	42	0.0	-83.78	328.06	2.04	-81.74
CC1CC(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)C[NH2+]1	REAL250004954210	0	43	1.0	-96.79	333.51	-0.94	-97.73
CC1=NC=C(C(=O)[N-]S(=O)(=O)C[C@H]2CC[C@@H]([NH3+])C2)O1	REAL250004954211	0	36	0.0	-83.46	307.90	-3.20	-86.66
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954212	0	40	0.0	-64.05	316.98	-3.22	-67.27
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954213	0	40	0.0	-64.04	316.94	-3.21	-67.25
C=CCN1C=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=N1	REAL250004954214	0	37	0.0	-68.45	318.30	-0.85	-69.30
CN1C=C(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=N1	REAL250004954215	0	35	0.0	-79.19	297.97	-2.80	-81.99
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954216	0	41	1.0	-74.61	318.47	-2.57	-77.18
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954217	0	39	1.0	-72.05	303.76	-1.94	-73.99
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954218	0	41	1.0	-74.67	318.47	-2.57	-77.24
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954219	0	42	1.0	-70.49	320.40	-1.19	-71.68
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)[C@H]2C[C@H]21	REAL250004954220	0	40	1.0	-101.42	314.11	-2.48	-103.90
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCCC1	REAL250004954221	0	42	1.0	-88.11	317.38	-1.37	-89.48
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C12CCC1CC[NH2+]2	REAL250004954222	0	40	1.0	-87.30	308.40	-1.75	-89.05
CN1C=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C(N)=N1	REAL250004954223	0	35	0.0	-73.19	295.93	-3.22	-76.41
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C12CC(C1)C[NH2+]2	REAL250004954224	0	37	1.0	-87.24	294.24	-2.53	-89.77
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C12CCC(C[NH2+]1)C2	REAL250004954225	0	40	1.0	-86.11	309.03	-1.92	-88.03
C[C@@H](C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)N1C=NN=N1	REAL250004954226	0	34	0.0	-62.94	288.20	-2.69	-65.63
CNC(=O)CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954227	0	36	0.0	-66.03	301.55	-4.03	-70.06
C=CCCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954228	0	38	0.0	-66.65	310.60	-3.22	-69.87
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954229	0	44	1.0	-74.86	339.97	-1.79	-76.65
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954230	0	44	1.0	-74.84	339.97	-1.79	-76.63
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004954231	0	38	0.0	-67.10	303.91	-1.49	-68.59
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954232	0	42	0.0	-66.34	335.06	1.14	-65.20
COC1CCCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954233	0	40	0.0	-71.90	317.14	-1.32	-73.22
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC2CCCC21	REAL250004954234	0	40	0.0	-66.38	305.78	0.71	-65.67
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954235	0	42	1.0	-92.35	326.80	-1.21	-93.56
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954236	0	39	1.0	-84.20	303.51	-2.29	-86.49
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CCC[NH2+]CC1	REAL250004954237	0	40	1.0	-107.21	308.69	-1.37	-108.58
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954238	0	38	1.0	-96.83	296.55	-3.55	-100.38
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954239	0	44	1.0	-95.23	326.92	-2.77	-98.00
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954240	0	42	1.0	-87.56	319.50	-2.02	-89.58
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954241	0	36	1.0	-79.72	291.01	-3.72	-83.44
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954242	0	38	1.0	-91.49	294.90	-3.68	-95.17
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954243	0	37	1.0	-113.60	298.69	-3.17	-116.77
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954244	0	39	1.0	-77.50	305.74	-2.70	-80.20
CC(C)C(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(C)[NH3+]	REAL250004954245	0	44	1.0	-97.45	323.40	-1.93	-99.38
N#CCCCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954246	0	38	0.0	-67.13	320.60	-3.24	-70.37
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954247	0	42	1.0	-97.16	319.08	-2.54	-99.70
CCC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC[NH2+]1	REAL250004954248	0	42	1.0	-85.78	317.77	-1.50	-87.28
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954249	0	39	1.0	-89.95	308.73	-2.01	-91.96
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=CO1	REAL250004954250	0	36	1.0	-106.68	303.62	-3.83	-110.51
NCC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=CO1	REAL250004954250	1	35	0.0	-72.90	300.16	-4.23	-77.13
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954251	0	35	0.0	-68.04	290.79	-3.73	-71.77
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954252	0	39	1.0	-98.40	309.05	-4.15	-102.55
CSCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954253	0	33	0.0	-63.94	286.67	-1.11	-65.05
CC(C)(C)SCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954254	0	39	0.0	-68.43	321.33	0.09	-68.34
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954255	0	39	1.0	-88.71	309.62	-2.96	-91.67
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)N3CC[NH2+]CC3)(C1)C2	REAL250004954256	0	40	1.0	-115.93	319.79	-2.47	-118.40
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954257	0	42	1.0	-86.19	325.45	-1.48	-87.67
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954258	0	39	1.0	-100.01	307.86	-3.07	-103.08
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C(F)C1CC[NH2+]C1	REAL250004954259	0	39	1.0	-92.04	307.43	-2.22	-94.26
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954260	0	40	1.0	-92.14	313.51	-5.10	-97.24
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954261	0	41	0.0	-65.16	332.83	-4.51	-69.67
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954262	0	39	1.0	-76.50	299.52	-2.97	-79.47
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954263	0	42	1.0	-95.55	323.07	-2.56	-98.11
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954264	0	42	1.0	-76.67	312.19	-2.50	-79.17
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954265	0	42	1.0	-84.46	316.54	-2.74	-87.20
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954266	0	42	1.0	-99.69	323.92	-2.44	-102.13
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC[NH2+]1	REAL250004954267	0	42	1.0	-95.08	323.46	-1.51	-96.59
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954268	0	36	1.0	-85.11	287.76	-3.56	-88.67
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954269	0	40	1.0	-105.78	310.26	-3.48	-109.26
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004954270	0	37	1.0	-76.25	293.31	-2.02	-78.27
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954271	0	37	1.0	-88.65	290.67	-3.75	-92.40
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954272	0	35	0.0	-64.22	306.15	-3.46	-67.68
CC(C)CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954273	0	38	0.0	-66.37	302.50	-0.29	-66.66
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954274	0	42	1.0	-85.90	336.47	-0.72	-86.62
NCC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=CO1	REAL250004954275	0	34	0.0	-66.92	290.75	-7.74	-74.66
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=CO1	REAL250004954275	1	35	1.0	-83.65	294.22	-7.35	-91.00
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1(F)F	REAL250004954276	0	36	1.0	-87.02	299.22	-3.44	-90.46
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004954277	0	37	1.0	-74.20	288.10	-2.39	-76.59
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954278	0	42	1.0	-83.42	324.16	-1.62	-85.04
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004954279	0	40	1.0	-70.45	299.98	-0.98	-71.43
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004954280	0	40	1.0	-91.69	302.87	-2.09	-93.78
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004954281	0	40	1.0	-87.54	309.32	-1.42	-88.96
CCC(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954282	0	38	0.0	-65.60	298.39	-0.30	-65.90
CCCC(CCC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954283	0	44	0.0	-66.83	339.68	1.74	-65.09
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954284	0	39	0.0	-68.09	313.82	1.47	-66.62
CC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004954285	0	39	0.0	-67.55	318.87	1.17	-66.38
CC1CCCCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954286	0	42	0.0	-64.63	313.15	0.65	-63.98
CC1CCCC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954287	0	42	0.0	-66.89	318.41	0.63	-66.26
CC1(C)C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1(C)C	REAL250004954288	0	42	0.0	-66.61	321.87	0.65	-65.96
CCCCC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954289	0	41	0.0	-66.93	323.61	0.50	-66.43
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954290	0	35	0.0	-68.90	290.82	-1.08	-69.98
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954291	0	32	0.0	-82.46	283.46	-5.31	-87.77
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC2=CC=CC=C21	REAL250004954292	0	37	0.0	-68.45	307.01	1.20	-67.25
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC=CC1	REAL250004954293	0	34	0.0	-66.74	277.47	-0.56	-67.30
C=CCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954294	0	36	0.0	-66.28	297.74	-0.23	-66.51
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954295	0	39	0.0	-67.34	323.35	1.31	-66.03
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954296	0	35	0.0	-69.55	291.44	-1.18	-70.73
CO[C@@H](C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954297	0	33	0.0	-70.08	274.88	-2.26	-72.34
CC1=NOC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954298	0	32	0.0	-67.83	276.05	-1.99	-69.82
CC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954299	0	35	0.0	-67.46	295.99	-1.10	-68.56
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCCCC1	REAL250004954300	0	42	0.0	-67.45	315.23	0.69	-66.76
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC=CCC1	REAL250004954301	0	37	0.0	-66.71	295.92	0.11	-66.60
O=C(CCC(F)(F)F)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954302	0	32	0.0	-61.95	281.56	-1.18	-63.13
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954303	0	39	0.0	-64.28	314.52	-3.20	-67.48
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC(C2CC2)=NN1	REAL250004954304	0	37	0.0	-66.01	312.54	-1.57	-67.58
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954305	0	29	0.0	-59.85	273.76	-1.18	-61.03
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CSC=N1	REAL250004954306	0	29	0.0	-70.26	265.28	-3.14	-73.40
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC12CC2	REAL250004954307	0	34	0.0	-67.91	284.90	-0.08	-67.99
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954308	0	39	0.0	-67.07	319.09	1.18	-65.89
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=C(Cl)O1	REAL250004954309	0	30	0.0	-63.99	279.04	-1.43	-65.42
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCOCC1	REAL250004954310	0	37	0.0	-68.12	295.16	-2.21	-70.33
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CSC=C1	REAL250004954311	0	30	0.0	-70.19	270.74	-1.09	-71.28
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954312	0	38	0.0	-66.26	318.18	-0.33	-66.59
CC1=NOC(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954313	0	35	0.0	-69.09	298.87	-1.17	-70.26
O=C(COC1CCCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954314	0	40	0.0	-69.97	321.45	0.06	-69.91
CC1CCC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954315	0	42	0.0	-67.28	324.95	0.82	-66.46
CCOCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954316	0	36	0.0	-64.43	297.46	-2.31	-66.74
O=C(CC1CCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954317	0	36	0.0	-66.82	289.77	-0.27	-67.09
O=C(CC1CCOC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954318	0	37	0.0	-67.08	296.30	-2.28	-69.36
O=C(CC1=CCCCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954319	0	40	0.0	-66.51	317.83	0.87	-65.64
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954320	0	36	0.0	-70.48	303.52	-0.62	-71.10
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=C(F)C=C1	REAL250004954321	0	33	0.0	-67.00	285.97	0.13	-66.87
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CN=C1	REAL250004954322	0	32	0.0	-67.25	274.54	-1.72	-68.97
O=C(CC1=CC=CS1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954323	0	33	0.0	-66.07	292.17	-0.24	-66.31
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954324	0	37	0.0	-75.48	306.88	0.62	-74.86
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CO1	REAL250004954325	0	30	0.0	-69.36	261.99	-2.05	-71.41
CC(=O)NCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954326	0	33	0.0	-64.09	280.31	-4.65	-68.74
CCCCCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954327	0	44	0.0	-65.87	349.42	1.55	-64.32
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)SC=C1	REAL250004954328	0	33	0.0	-68.36	287.66	-0.34	-68.70
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)S1	REAL250004954329	0	33	0.0	-70.12	292.59	-0.23	-70.35
COC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1	REAL250004954330	0	37	0.0	-70.95	308.97	-0.63	-71.58
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC=C1F	REAL250004954331	0	33	0.0	-75.93	284.11	0.13	-75.80
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004954332	0	33	0.0	-71.10	279.57	0.06	-71.04
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954333	0	39	0.0	-66.10	323.34	1.45	-64.65
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCCC1	REAL250004954334	0	39	0.0	-67.54	304.11	0.21	-67.33
CCCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954335	0	38	0.0	-66.19	306.43	-0.01	-66.20
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=CO1	REAL250004954336	0	33	0.0	-69.11	280.31	-1.25	-70.36
O=C(CC1C=CCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954337	0	37	0.0	-67.29	297.76	0.20	-67.09
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954338	0	39	0.0	-64.44	321.45	-3.01	-67.45
CN1C=NC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954339	0	33	0.0	-73.76	278.69	-0.44	-74.20
O=C(CC1CCOCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954340	0	40	0.0	-65.42	312.85	-1.46	-66.88
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1	REAL250004954341	0	36	0.0	-71.06	300.97	0.74	-70.32
COC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954342	0	37	0.0	-74.14	309.05	-0.64	-74.78
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1	REAL250004954343	0	34	0.0	-67.18	300.37	0.45	-66.73
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCC1	REAL250004954344	0	36	0.0	-67.29	285.73	-0.46	-67.75
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954345	0	36	0.0	-69.16	295.61	0.73	-68.43
O=C(CC1CCCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954346	0	39	0.0	-66.52	305.13	0.30	-66.22
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954347	0	39	0.0	-69.38	316.98	1.39	-67.99
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954348	0	39	0.0	-71.79	322.38	1.38	-70.41
O=C(CCC1CCCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954349	0	42	0.0	-66.49	327.63	1.04	-65.45
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC(F)=C1	REAL250004954350	0	33	0.0	-71.44	285.98	0.13	-71.31
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CS1	REAL250004954351	0	30	0.0	-69.48	270.76	-1.02	-70.50
CC(C)(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954352	0	38	0.0	-63.94	295.13	-0.46	-64.40
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1C	REAL250004954353	0	39	0.0	-69.50	313.05	1.29	-68.21
O=C(CC1=CSC=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954354	0	33	0.0	-65.88	291.93	-0.41	-66.29
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1	REAL250004954355	0	39	0.0	-70.58	322.45	1.50	-69.08
CCCCC(CC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954356	0	44	0.0	-66.29	339.44	1.77	-64.52
CCC(CC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954357	0	38	0.0	-66.54	296.74	0.19	-66.35
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C(C)=C1	REAL250004954358	0	39	0.0	-69.16	316.99	1.40	-67.76
CC(C)SCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954359	0	36	0.0	-68.18	304.74	-0.39	-68.57
CCCCSCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954360	0	39	0.0	-67.47	329.46	0.57	-66.90
CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954361	0	36	0.0	-71.53	300.97	0.72	-70.81
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1C	REAL250004954362	0	39	0.0	-71.76	318.62	1.28	-70.48
CCOCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954363	0	33	0.0	-69.70	276.51	-2.00	-71.70
CN1C=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=N1	REAL250004954364	0	33	0.0	-69.14	283.98	-2.27	-71.41
CSC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954365	0	33	0.0	-69.05	283.55	-1.32	-70.37
CCSCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954366	0	36	0.0	-63.90	308.13	-0.23	-64.13
CCCCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954367	0	41	0.0	-65.99	327.93	0.77	-65.22
CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C(C)O1	REAL250004954368	0	36	0.0	-69.69	302.20	-0.42	-70.11
CCCC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954369	0	38	0.0	-67.10	302.12	-0.28	-67.38
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)OC=C1	REAL250004954370	0	33	0.0	-69.06	279.89	-1.37	-70.43
C=CCSCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954371	0	34	0.0	-67.99	299.27	-0.45	-68.44
O=C(CC1CCCO1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954372	0	37	0.0	-71.41	297.94	-1.35	-72.76
COCCSCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954373	0	37	0.0	-66.54	320.13	-1.94	-68.48
CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954374	0	36	0.0	-69.27	305.39	-0.44	-69.71
CC(=O)NCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954375	0	36	0.0	-75.22	302.72	-4.02	-79.24
CN1C=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954376	0	34	0.0	-74.06	283.65	-0.10	-74.16
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCC[NH2+]1	REAL250004954377	0	36	1.0	-71.86	282.88	-2.75	-74.61
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC[NH2+]CC1	REAL250004954378	0	39	1.0	-96.86	302.46	-2.19	-99.05
NC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954379	0	35	0.0	-71.86	294.66	-2.07	-73.93
NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1	REAL250004954380	0	35	0.0	-72.47	294.53	-2.06	-74.53
[NH3+]CCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954381	0	35	1.0	-95.52	282.87	-4.20	-99.72
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1	REAL250004954382	0	39	1.0	-115.31	320.38	-1.90	-117.21
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCC[NH2+]C1	REAL250004954383	0	39	1.0	-91.72	301.67	-2.19	-93.91
CC(C)C(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954384	0	37	0.0	-63.80	293.11	-3.90	-67.70
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954384	1	38	1.0	-78.12	294.59	-3.60	-81.72
CC(C)CC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954385	0	40	0.0	-66.69	314.93	-3.27	-69.96
[NH3+]CCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954386	0	38	1.0	-99.98	304.37	-3.41	-103.39
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954387	0	35	0.0	-68.78	291.55	-8.39	-77.17
CC[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954388	0	34	0.0	-63.79	278.25	-4.52	-68.31
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954388	1	35	1.0	-77.73	279.38	-4.21	-81.94
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954389	0	35	0.0	-67.21	289.33	-1.72	-68.93
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954390	0	44	1.0	-78.17	330.92	-1.14	-79.31
N[C@H](C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004954391	0	38	0.0	-67.08	314.26	-2.30	-69.38
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954392	0	44	1.0	-102.50	347.36	-1.85	-104.35
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954393	0	40	0.0	-63.74	308.89	-3.09	-66.83
NC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCCC1	REAL250004954394	0	38	0.0	-68.57	299.26	-3.32	-71.89
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCCC1	REAL250004954394	1	39	1.0	-84.99	302.61	-3.10	-88.09
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954395	0	39	1.0	-102.38	320.38	-1.91	-104.29
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954396	0	41	1.0	-100.69	325.86	-2.63	-103.32
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1N	REAL250004954397	0	38	0.0	-72.11	312.41	-1.31	-73.42
CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=CC=C1N	REAL250004954398	0	38	0.0	-73.14	312.31	-1.29	-74.43
NC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1	REAL250004954399	0	38	0.0	-67.93	317.03	-1.48	-69.41
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954400	0	38	0.0	-68.07	317.04	-1.49	-69.56
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954401	0	42	1.0	-90.99	320.12	-1.46	-92.45
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954402	0	35	1.0	-87.38	283.11	-3.12	-90.50
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004954403	0	37	1.0	-75.91	293.60	-2.14	-78.05
CC(N)(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1	REAL250004954404	0	38	0.0	-65.34	303.79	-2.89	-68.23
CC([NH3+])(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1	REAL250004954404	1	39	1.0	-88.93	305.36	-2.65	-91.58
CC([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954405	0	35	1.0	-74.83	278.52	-4.15	-78.98
CCCC(C)(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954406	0	40	0.0	-65.78	315.13	-3.15	-68.93
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954406	1	41	1.0	-88.60	316.05	-2.88	-91.48
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC2CCC1C2	REAL250004954407	0	40	0.0	-67.86	303.63	0.45	-67.41
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N1C	REAL250004954408	0	37	0.0	-74.63	302.95	0.37	-74.26
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954409	0	33	0.0	-69.81	283.90	-1.23	-71.04
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954410	0	34	0.0	-72.05	300.41	0.44	-71.61
O=C(CC1CCCCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954411	0	42	0.0	-66.22	321.78	0.93	-65.29
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC[NH2+]C1	REAL250004954412	0	36	1.0	-92.15	283.62	-3.01	-95.16
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954413	0	36	1.0	-94.21	298.78	-7.14	-101.35
NCC(=O)NCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954413	1	35	0.0	-64.04	295.48	-7.55	-71.59
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954414	0	41	1.0	-90.94	315.86	-4.31	-95.25
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954415	0	39	1.0	-76.33	314.91	-1.26	-77.59
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954416	0	42	1.0	-106.38	323.07	-2.55	-108.93
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954417	0	39	1.0	-84.57	314.78	-1.55	-86.12
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954418	0	38	0.0	-64.61	314.83	-1.05	-65.66
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954419	0	38	1.0	-73.88	300.41	-2.32	-76.20
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954420	0	41	1.0	-84.51	321.96	-1.75	-86.26
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954421	0	36	1.0	-73.84	293.22	-2.10	-75.94
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1CCCC[NH2+]1	REAL250004954422	0	39	1.0	-73.96	302.90	-2.02	-75.98
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954423	0	38	0.0	-64.07	322.98	-3.29	-67.36
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954424	0	35	1.0	-75.10	278.42	-3.16	-78.26
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954425	0	37	0.0	-63.91	293.49	-3.90	-67.81
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954425	1	38	1.0	-77.50	295.49	-3.27	-80.77
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1CCC[NH2+]1	REAL250004954426	0	36	1.0	-74.63	283.53	-2.79	-77.42
N[C@@H](C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004954427	0	38	0.0	-69.15	314.28	-2.30	-71.45
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1CCCC[NH2+]1	REAL250004954428	0	39	1.0	-73.91	302.91	-2.03	-75.94
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954429	0	38	0.0	-64.06	322.98	-3.29	-67.35
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954430	0	37	0.0	-63.87	294.37	-3.58	-67.45
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954430	1	38	1.0	-78.22	294.19	-3.61	-81.83
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954431	0	40	0.0	-64.04	312.43	-2.93	-66.97
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954431	1	41	1.0	-77.95	313.51	-2.64	-80.59
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004954432	0	37	1.0	-100.70	296.36	-2.15	-102.85
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954433	0	39	1.0	-71.36	303.61	-1.93	-73.29
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C[NH2+]CCO1	REAL250004954434	0	37	1.0	-100.36	294.52	-3.39	-103.75
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CNCCO1	REAL250004954434	1	36	0.0	-70.53	291.34	-4.75	-75.28
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954435	0	35	1.0	-75.77	283.24	-2.81	-78.58
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954436	0	36	1.0	-96.03	287.73	-3.79	-99.82
CCCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954437	0	37	0.0	-66.74	297.80	-3.78	-70.52
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CSCN1	REAL250004954438	0	33	0.0	-65.88	282.97	-4.32	-70.20
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CSC[NH2+]1	REAL250004954438	1	34	1.0	-76.72	284.04	-2.95	-79.67
COCCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954439	0	38	0.0	-64.52	311.92	-5.46	-69.98
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954440	0	35	1.0	-75.12	278.45	-3.16	-78.28
CCCCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954441	0	40	0.0	-66.56	319.29	-3.00	-69.56
NC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004954442	0	38	0.0	-67.06	314.28	-2.30	-69.36
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954443	0	42	1.0	-94.56	320.12	-1.48	-96.04
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954444	0	35	1.0	-92.08	278.78	-4.31	-96.39
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC[NH2+]CC1	REAL250004954445	0	42	1.0	-82.27	315.52	-1.77	-84.04
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC[NH2+]C1	REAL250004954446	0	42	1.0	-73.43	316.14	-1.57	-75.00
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC[NH2+]C1	REAL250004954447	0	39	1.0	-84.64	303.58	-2.44	-87.08
CCC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC[NH2+]C1	REAL250004954448	0	42	1.0	-81.40	317.52	-1.16	-82.56
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954449	0	35	1.0	-74.82	278.52	-4.14	-78.96
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954450	0	35	1.0	-74.83	278.52	-4.14	-78.97
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954451	0	42	1.0	-106.41	323.07	-2.55	-108.96
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954452	0	42	1.0	-87.92	315.87	-2.68	-90.60
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954453	0	41	1.0	-74.19	313.62	-2.83	-77.02
NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=N1	REAL250004954454	0	34	0.0	-68.89	289.52	-2.99	-71.88
NC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC1	REAL250004954455	0	35	0.0	-67.96	281.72	-3.92	-71.88
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC1	REAL250004954455	1	36	1.0	-90.97	285.11	-3.67	-94.64
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1COCCN1	REAL250004954456	0	36	0.0	-65.64	291.32	-5.68	-71.32
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC[NH2+]1	REAL250004954457	0	39	1.0	-84.88	302.43	-2.19	-87.07
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=COC=C1	REAL250004954458	0	30	0.0	-72.10	262.31	-2.05	-74.15
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954459	0	40	1.0	-73.17	311.48	-3.59	-76.76
O=C(CC1COCCN1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954459	1	39	0.0	-65.39	308.46	-4.88	-70.27
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1COCCN1	REAL250004954460	0	36	0.0	-64.97	290.62	-5.72	-70.69
NC1=NC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)S1	REAL250004954461	0	31	0.0	-71.29	280.96	-3.92	-75.21
[NH3+]CCOCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954462	0	36	1.0	-92.18	295.17	-4.53	-96.71
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954463	0	41	1.0	-95.75	317.32	-3.01	-98.76
CC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954464	0	38	1.0	-97.24	300.84	-3.48	-100.72
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCCC[NH2+]1	REAL250004954465	0	42	1.0	-69.82	313.71	-1.50	-71.32
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954466	0	38	1.0	-72.69	293.72	-3.53	-76.22
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954467	0	36	1.0	-113.01	303.31	-3.82	-116.83
NCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954467	1	35	0.0	-69.13	299.85	-4.23	-73.36
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C12CCC(CC1)[NH2+]2	REAL250004954468	0	40	1.0	-84.58	309.09	-2.02	-86.60
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1(F)CC[NH2+]C1	REAL250004954469	0	36	1.0	-86.95	290.88	-2.92	-89.87
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954470	0	41	1.0	-95.71	315.36	-4.64	-100.35
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954471	0	34	0.0	-66.64	276.29	-4.54	-71.18
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954471	1	35	1.0	-77.79	279.37	-4.22	-82.01
[NH3+]C(CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1	REAL250004954472	0	39	1.0	-73.58	308.46	-2.59	-76.17
COCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954473	0	35	0.0	-65.22	290.71	-6.22	-71.44
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C[NH2+]CC12CC2	REAL250004954474	0	40	1.0	-86.19	313.76	-1.81	-88.00
NC(CC(F)F)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954475	0	34	0.0	-61.30	290.60	-4.26	-65.56
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954476	0	41	1.0	-96.82	307.81	-2.99	-99.81
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC12CC[NH2+]C2	REAL250004954477	0	40	1.0	-105.88	316.12	-1.68	-107.56
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C[NH2+]C1	REAL250004954478	0	36	1.0	-86.95	286.02	-3.25	-90.20
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954479	0	36	1.0	-99.45	293.80	-4.78	-104.23
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954480	0	34	1.0	-78.51	288.99	-2.32	-80.83
C#CCNCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954480	1	33	0.0	-67.41	286.00	-3.71	-71.12
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954481	0	35	0.0	-68.81	294.82	-3.13	-71.94
CN1N=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1N	REAL250004954482	0	35	0.0	-73.63	298.03	-3.65	-77.28
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954483	0	38	0.0	-70.27	310.64	-1.40	-71.67
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCCC1	REAL250004954484	0	39	0.0	-67.52	303.66	0.08	-67.44
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=NN1C	REAL250004954485	0	36	0.0	-68.90	299.51	-1.78	-70.68
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954486	0	35	0.0	-66.04	300.73	-1.20	-67.24
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954487	0	43	1.0	-95.14	334.25	-3.25	-98.39
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954488	0	43	0.0	-64.05	335.29	-2.59	-66.64
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954489	0	41	1.0	-75.61	322.52	-1.38	-76.99
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC1	REAL250004954490	0	39	1.0	-81.44	300.34	-1.92	-83.36
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954491	0	38	1.0	-74.00	300.14	-2.32	-76.32
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954492	0	41	1.0	-73.87	321.63	-1.55	-75.42
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954493	0	39	1.0	-72.19	311.87	-1.61	-73.80
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954494	0	40	1.0	-98.01	314.39	-2.86	-100.87
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954495	0	42	1.0	-70.79	311.94	-1.36	-72.15
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954496	0	39	1.0	-93.32	303.85	-2.16	-95.48
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1C[NH2+]CCO1	REAL250004954497	0	37	1.0	-100.35	294.53	-3.39	-103.74
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1CNCCO1	REAL250004954497	1	36	0.0	-70.15	291.34	-4.75	-74.90
NC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=N1	REAL250004954498	0	34	0.0	-71.50	290.56	-3.10	-74.60
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC1	REAL250004954499	0	39	1.0	-76.38	303.34	-3.02	-79.40
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C[NH2+]CCO1	REAL250004954500	0	40	1.0	-75.83	308.52	-3.75	-79.58
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CNCCO1	REAL250004954500	1	39	0.0	-67.17	307.43	-5.05	-72.22
NC(CC1CC1)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954501	0	38	0.0	-63.74	310.37	-3.02	-66.76
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954502	0	42	1.0	-93.79	326.31	-1.43	-95.22
NC1=CN=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=N1	REAL250004954503	0	33	0.0	-70.98	285.27	-4.95	-75.93
C=CCCCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954504	0	41	0.0	-63.83	334.06	-2.40	-66.23
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1C[NH2+]CCO1	REAL250004954505	0	37	1.0	-100.36	294.52	-3.39	-103.75
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1CNCCO1	REAL250004954505	1	36	0.0	-70.16	291.35	-4.75	-74.91
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954506	0	44	1.0	-72.81	327.03	-2.34	-75.15
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCCC1	REAL250004954507	0	42	1.0	-99.15	316.13	-1.73	-100.88
NC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCC1	REAL250004954508	0	38	0.0	-67.37	304.77	-3.30	-70.67
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCC1	REAL250004954508	1	39	1.0	-78.22	307.11	-2.84	-81.06
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954509	0	38	1.0	-87.32	300.52	-2.43	-89.75
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954510	0	38	0.0	-66.85	313.64	-1.39	-68.24
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954511	0	38	1.0	-73.63	295.67	-2.36	-75.99
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954512	0	36	1.0	-95.97	287.67	-3.78	-99.75
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCCC[NH2+]1	REAL250004954513	0	42	1.0	-88.36	315.24	-1.41	-89.77
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954514	0	38	1.0	-92.28	295.05	-3.70	-95.98
NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=C1	REAL250004954515	0	34	0.0	-72.46	290.42	-3.95	-76.41
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954516	0	39	1.0	-72.36	311.83	-1.79	-74.15
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCC[NH2+]CC1	REAL250004954517	0	42	1.0	-102.70	313.26	-1.46	-104.16
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954518	0	42	1.0	-74.25	323.76	-1.41	-75.66
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCC[NH2+]C1	REAL250004954519	0	42	1.0	-85.11	313.46	-1.66	-86.77
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=CC=N1	REAL250004954520	0	38	1.0	-96.65	315.71	-3.75	-100.40
NCC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=CC=N1	REAL250004954520	1	37	0.0	-69.74	312.25	-4.16	-73.90
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954521	0	41	1.0	-95.00	326.11	-1.53	-96.53
NC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=C1	REAL250004954522	0	37	0.0	-73.30	310.50	-3.09	-76.39
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954523	0	38	0.0	-71.86	314.56	-1.15	-73.01
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954524	0	43	0.0	-63.92	338.81	-2.46	-66.38
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954525	0	42	1.0	-90.72	319.10	-2.68	-93.40
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954526	0	36	0.0	-65.30	304.34	-1.38	-66.68
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954527	0	35	0.0	-68.17	298.76	-1.36	-69.53
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954528	0	44	1.0	-72.83	327.03	-2.33	-75.16
COC1(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954529	0	37	0.0	-68.57	302.07	-2.06	-70.63
CC(C)OCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954530	0	42	0.0	-68.34	339.23	-0.79	-69.13
COCCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954531	0	39	0.0	-65.67	318.60	-1.72	-67.39
CC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1	REAL250004954532	0	36	0.0	-66.08	292.42	-0.21	-66.29
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CNC(=O)C1	REAL250004954533	0	34	0.0	-67.78	282.45	-4.75	-72.53
C=CCOCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954534	0	40	0.0	-68.45	331.86	-0.96	-69.41
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004954535	0	41	0.0	-69.70	317.14	1.29	-68.41
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954536	0	35	0.0	-65.15	298.14	-2.60	-67.75
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954537	0	37	0.0	-71.24	306.25	-1.98	-73.22
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1(C(F)F)CCC1	REAL250004954538	0	36	0.0	-70.41	298.90	-0.03	-70.44
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CN(C2CC2)N=C1	REAL250004954539	0	37	0.0	-69.08	313.61	-0.74	-69.82
CC(C)(CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(F)F	REAL250004954540	0	38	0.0	-63.39	305.10	-0.29	-63.68
CC1CC(C)C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954541	0	40	0.0	-71.55	313.11	-0.02	-71.57
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCC1F	REAL250004954542	0	33	0.0	-70.67	272.49	-0.91	-71.58
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCC(F)C1	REAL250004954543	0	39	0.0	-66.28	310.46	0.29	-65.99
COC(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954544	0	36	0.0	-67.70	294.74	-1.71	-69.41
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC(F)(F)C1	REAL250004954545	0	36	0.0	-69.75	298.54	-0.33	-70.08
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954546	0	36	0.0	-67.32	307.08	0.14	-67.18
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1C[C@H]1C1CCC1	REAL250004954547	0	40	0.0	-68.33	322.17	1.19	-67.14
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954548	0	40	0.0	-67.88	314.14	0.61	-67.27
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC(C2CC2)C1	REAL250004954549	0	40	0.0	-67.68	321.88	1.14	-66.54
CCCC(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954550	0	41	0.0	-65.41	319.89	0.45	-64.96
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCCO1	REAL250004954551	0	37	0.0	-71.31	296.18	-0.96	-72.27
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCOC1	REAL250004954552	0	37	0.0	-69.28	295.07	-2.49	-71.77
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004954553	0	41	0.0	-68.30	315.27	0.95	-67.35
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CN=C2CCCN12	REAL250004954554	0	37	0.0	-77.97	307.36	-0.56	-78.53
CC(=CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(C)(C)C	REAL250004954555	0	42	0.0	-66.93	325.94	0.62	-66.31
CCCC=CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954556	0	36	0.0	-67.78	298.11	-0.19	-67.97
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954557	0	34	0.0	-68.59	294.52	-0.66	-69.25
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954558	0	40	0.0	-72.61	312.33	-0.08	-72.69
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954559	0	37	0.0	-68.84	311.88	1.16	-67.68
COCC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954560	0	36	0.0	-64.91	295.30	-2.58	-67.49
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954561	0	39	0.0	-63.05	313.65	-0.60	-63.65
CC1CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCO1	REAL250004954562	0	40	0.0	-68.10	316.35	-1.45	-69.55
CCC(CC)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954563	0	41	0.0	-66.08	312.52	0.21	-65.87
CCC(C)C(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954564	0	41	0.0	-65.92	314.53	0.15	-65.77
CCCC(CC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954565	0	41	0.0	-66.63	318.26	0.97	-65.66
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954566	0	36	0.0	-67.89	306.75	-0.60	-68.49
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCCC1F	REAL250004954567	0	39	0.0	-70.15	309.31	0.28	-69.87
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954568	0	44	0.0	-65.45	337.29	0.98	-64.47
C[C@H](C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004954569	0	39	0.0	-67.53	318.87	1.17	-66.36
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCCOC1	REAL250004954570	0	40	0.0	-69.35	310.17	-1.67	-71.02
COC(C)CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954571	0	39	0.0	-67.21	316.64	-1.74	-68.95
CCC1(C)CC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954572	0	39	0.0	-67.23	306.12	0.24	-66.99
COCC(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954573	0	39	0.0	-67.31	313.10	-1.85	-69.16
CCC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCCC1	REAL250004954574	0	42	0.0	-67.36	317.63	1.37	-65.99
CN1C=C(C=CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=N1	REAL250004954575	0	37	0.0	-70.87	315.57	-1.01	-71.88
CCCC(C)=CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954576	0	39	0.0	-66.38	314.60	0.51	-65.87
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=COC=N1	REAL250004954577	0	29	0.0	-69.27	256.82	-5.53	-74.80
CCC(CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(C)C	REAL250004954578	0	44	0.0	-65.33	325.75	0.58	-64.75
C[C@@H](C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004954579	0	39	0.0	-67.53	318.86	1.18	-66.35
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954580	0	42	0.0	-67.35	324.94	0.82	-66.53
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954581	0	37	0.0	-67.87	314.32	-1.20	-69.07
COC(=O)C1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954582	0	36	0.0	-68.33	304.99	-0.62	-68.95
COC(=O)NCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954583	0	37	0.0	-70.74	313.56	-4.61	-75.35
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954584	0	44	0.0	-66.14	340.16	0.89	-65.25
O=C(C=CC1CCCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954585	0	40	0.0	-67.89	321.27	0.94	-66.95
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954586	0	36	0.0	-73.41	302.10	-1.66	-75.07
CC1=CC(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=NO1	REAL250004954587	0	35	0.0	-74.04	298.12	-1.16	-75.20
CC(C)C(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954588	0	38	0.0	-65.85	296.49	-0.48	-66.33
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC2CCC1O2	REAL250004954589	0	38	0.0	-72.01	299.82	-1.87	-73.88
CCN1C=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=N1	REAL250004954590	0	36	0.0	-68.86	305.49	-1.40	-70.26
CCN1C=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=N1	REAL250004954591	0	36	0.0	-74.39	304.73	-1.43	-75.82
CCC(SC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954592	0	36	0.0	-69.39	301.84	-0.41	-69.80
CSC(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954593	0	36	0.0	-67.61	302.49	-0.54	-68.15
CC1C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1C1CC1	REAL250004954594	0	40	0.0	-68.91	324.81	1.26	-67.65
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCC12CC2	REAL250004954595	0	40	0.0	-67.66	314.92	0.74	-66.92
COCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954596	0	36	0.0	-68.47	297.10	-2.50	-70.97
CCOC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954597	0	36	0.0	-70.44	296.73	-1.29	-71.73
CCOCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954598	0	39	0.0	-68.31	318.96	-1.53	-69.84
CC(C)COC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954599	0	42	0.0	-70.34	338.34	0.18	-70.16
CC(C)OCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954600	0	39	0.0	-64.63	317.73	-1.57	-66.20
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954601	0	38	0.0	-65.64	318.22	-0.32	-65.96
CN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954602	0	33	0.0	-68.68	278.49	-1.80	-70.48
O=C(COCC1CC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954603	0	37	0.0	-69.99	308.18	-0.41	-70.40
O=C(CC1=NNC=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954604	0	33	0.0	-73.38	281.02	-2.90	-76.28
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954605	0	37	0.0	-69.24	309.05	0.26	-68.98
N#CCCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954606	0	36	0.0	-67.22	305.78	-0.27	-67.49
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954607	0	40	0.0	-66.09	322.97	1.30	-64.79
CC1CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954608	0	36	0.0	-67.61	289.58	-0.40	-68.01
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954609	0	36	0.0	-70.32	300.30	-0.95	-71.27
CC1=CSC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954610	0	33	0.0	-68.69	287.61	-0.41	-69.10
CCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954611	0	41	0.0	-63.99	309.35	0.02	-63.97
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954612	0	39	0.0	-63.50	303.79	-0.06	-63.56
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954613	0	37	0.0	-66.36	312.51	-0.53	-66.89
O=C(CCC1CCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954614	0	39	0.0	-66.42	311.67	0.51	-65.91
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954615	0	36	0.0	-69.54	301.79	-0.54	-70.08
COC1CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954616	0	37	0.0	-70.30	302.09	-2.09	-72.39
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=C(C2CC2)O1	REAL250004954617	0	37	0.0	-69.36	315.40	0.37	-68.99
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC2CC1C1CC12	REAL250004954618	0	41	0.0	-66.81	305.31	0.59	-66.22
CC1CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C(C)O1	REAL250004954619	0	40	0.0	-70.18	315.52	-1.66	-71.84
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954620	0	40	0.0	-66.85	319.20	1.25	-65.60
N#CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=CO1	REAL250004954621	0	31	0.0	-67.79	283.11	-1.53	-69.32
O=C(CCC1CCCO1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954622	0	40	0.0	-67.32	319.85	-1.24	-68.56
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C(C)=N1	REAL250004954623	0	37	0.0	-64.26	307.78	-1.33	-65.59
CC1(CCC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954624	0	39	0.0	-66.54	311.39	0.35	-66.19
CCC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=CO1	REAL250004954625	0	35	0.0	-68.85	296.29	-3.93	-72.78
CN1N=NC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954626	0	32	0.0	-67.36	273.52	-3.20	-70.56
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954627	0	36	0.0	-69.31	303.86	0.22	-69.09
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954627	1	37	1.0	-76.78	306.23	0.70	-76.08
CC1=NSC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954628	0	32	0.0	-65.63	287.31	-1.82	-67.45
COCC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC1	REAL250004954629	0	40	0.0	-70.04	319.23	-0.90	-70.94
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1(F)F	REAL250004954630	0	33	0.0	-68.75	283.06	-0.70	-69.45
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1COC(=O)N1	REAL250004954631	0	32	0.0	-69.98	274.35	-5.73	-75.71
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCNC(=O)C1	REAL250004954632	0	37	0.0	-65.91	300.99	-3.79	-69.70
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954633	0	36	0.0	-71.90	299.29	-4.55	-76.45
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C(C1CC1)C1CC1	REAL250004954634	0	40	0.0	-67.38	320.93	1.70	-65.68
CC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCC1	REAL250004954635	0	42	0.0	-67.10	322.15	0.78	-66.32
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954636	0	40	0.0	-66.81	326.55	1.46	-65.35
CC1COC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954637	0	37	0.0	-71.63	298.47	-1.16	-72.79
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@]12C[C@H]1CCC2	REAL250004954638	0	37	0.0	-69.55	297.90	0.23	-69.32
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954639	0	40	0.0	-65.48	318.59	-1.40	-66.88
CC1=CN=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C(C)=C1	REAL250004954640	0	38	0.0	-69.33	312.90	-0.53	-69.86
CC1=CN=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1C	REAL250004954641	0	38	0.0	-71.42	314.14	-0.65	-72.07
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1C[C@H]1CF	REAL250004954642	0	33	0.0	-69.32	280.38	-0.74	-70.06
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954643	0	37	0.0	-73.85	316.42	0.59	-73.26
C=CCOCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954644	0	34	0.0	-69.80	289.41	-1.42	-71.22
CSCC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954645	0	36	0.0	-64.42	305.07	-0.54	-64.96
CC(C)(C)CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954646	0	41	0.0	-66.54	318.66	0.11	-66.43
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=NC=CC=N1	REAL250004954647	0	31	0.0	-75.50	271.04	-2.65	-78.15
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)OC=N1	REAL250004954648	0	32	0.0	-67.55	274.67	-4.73	-72.28
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CN=CC(F)=C1	REAL250004954649	0	32	0.0	-65.12	280.96	-1.67	-66.79
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=CN=N1	REAL250004954650	0	31	0.0	-67.85	270.44	-2.94	-70.79
O=C(CCC1CC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954651	0	36	0.0	-66.25	295.04	-0.00	-66.25
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954652	0	34	0.0	-64.58	292.88	-2.18	-66.76
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954653	0	36	0.0	-66.66	289.06	-0.34	-67.00
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC12CCCC2	REAL250004954654	0	40	0.0	-68.85	317.75	0.87	-67.98
O=C(CC1CC=CCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954655	0	40	0.0	-66.37	313.93	0.84	-65.53
CSC=CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954656	0	31	0.0	-66.52	277.59	-1.43	-67.95
CC1=NSC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954657	0	32	0.0	-65.41	281.66	-1.77	-67.18
CC1=COC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954658	0	33	0.0	-71.43	281.17	-1.37	-72.80
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=CCC1	REAL250004954659	0	37	0.0	-67.40	297.32	-0.03	-67.43
CC1CCC(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954660	0	42	0.0	-66.18	325.68	0.92	-65.26
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N(C)N=C1	REAL250004954661	0	36	0.0	-68.35	296.88	-1.12	-69.47
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC2(CCC2)C1	REAL250004954662	0	40	0.0	-67.49	317.53	0.80	-66.69
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C2CCC(=O)C21	REAL250004954663	0	36	0.0	-62.69	290.80	-0.81	-63.50
CCCC(OCC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954664	0	42	0.0	-70.54	334.72	0.12	-70.42
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC2CC2C1	REAL250004954665	0	37	0.0	-67.46	296.23	0.28	-67.18
CC1(C)CCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954666	0	39	0.0	-66.46	304.42	0.03	-66.43
CC1=COC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954667	0	33	0.0	-69.58	283.89	-1.36	-70.94
C=CC(CC)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954668	0	39	0.0	-65.29	311.81	0.22	-65.07
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004954669	0	37	0.0	-67.50	296.20	0.28	-67.22
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC=CC1	REAL250004954670	0	37	0.0	-67.60	297.10	-0.04	-67.64
CCCCC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954671	0	42	0.0	-69.40	337.73	1.19	-68.21
CC(C)(CF)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954672	0	35	0.0	-63.26	287.36	-1.07	-64.33
CC(CF)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954673	0	32	0.0	-62.70	268.45	-1.56	-64.26
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1F	REAL250004954674	0	33	0.0	-64.67	278.37	-0.81	-65.48
C[C@@]1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC(=O)N1	REAL250004954675	0	37	0.0	-64.73	303.07	-3.82	-68.55
COCC(OC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954676	0	37	0.0	-68.87	305.40	-2.80	-71.67
CC1CCC(=CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954677	0	40	0.0	-68.00	318.27	0.90	-67.10
CC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCO1	REAL250004954678	0	40	0.0	-64.74	315.61	-1.45	-66.19
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C12CC1CCCC2	REAL250004954679	0	40	0.0	-69.55	311.37	0.77	-68.78
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C2(CC2)C12CC2	REAL250004954680	0	38	0.0	-68.90	317.39	1.40	-67.50
O=C(COC1CC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954681	0	34	0.0	-70.60	286.88	-1.21	-71.81
CC1=C(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)OC=C1	REAL250004954682	0	36	0.0	-69.15	303.24	-0.58	-69.73
CCC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)COC1	REAL250004954683	0	37	0.0	-66.39	296.49	-2.39	-68.78
CCCC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(C)C	REAL250004954684	0	44	0.0	-66.69	333.28	1.33	-65.36
CCC(C)OCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954685	0	39	0.0	-69.91	317.55	-0.45	-70.36
CCOC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(C)C	REAL250004954686	0	42	0.0	-70.26	329.93	0.43	-69.83
CC1=CNC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954687	0	34	0.0	-75.82	284.92	-1.48	-77.30
CN1C=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=N1	REAL250004954688	0	33	0.0	-74.56	283.43	-2.29	-76.85
CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=N1	REAL250004954689	0	38	0.0	-68.27	318.39	-0.53	-68.80
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=NN1C	REAL250004954690	0	35	0.0	-68.01	295.49	-3.24	-71.25
O=C(CCC1CCOC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954691	0	40	0.0	-67.67	317.38	-1.57	-69.24
CSCCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954692	0	39	0.0	-65.20	329.66	0.45	-64.75
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954693	0	36	0.0	-71.01	303.92	-1.44	-72.45
O=C(CC1CCCCO1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954694	0	40	0.0	-69.58	316.03	-0.40	-69.98
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954695	0	37	0.0	-62.94	304.75	-0.58	-63.52
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCOC1	REAL250004954696	0	37	0.0	-65.25	295.12	-2.19	-67.44
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCC=CCC1	REAL250004954697	0	40	0.0	-67.19	310.10	0.71	-66.48
CCCSCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954698	0	36	0.0	-67.75	307.96	-0.23	-67.98
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC(F)(F)C1	REAL250004954699	0	33	0.0	-63.49	281.91	-0.88	-64.37
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCSCC1	REAL250004954700	0	37	0.0	-66.12	303.50	-0.06	-66.18
CC1=CON=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954701	0	32	0.0	-69.17	275.29	-2.14	-71.31
CC1(C)CC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954702	0	36	0.0	-66.64	289.05	-0.34	-66.98
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954703	0	35	0.0	-68.25	296.66	-3.99	-72.24
CCC1=NC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=CO1	REAL250004954704	0	35	0.0	-68.80	300.29	-4.03	-72.83
O=C(CC1=CSC=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954705	0	32	0.0	-70.90	285.46	-2.19	-73.09
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954706	0	37	0.0	-71.53	305.87	-1.99	-73.52
O=C(COC1CCOC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954707	0	38	0.0	-72.94	311.96	-2.54	-75.48
O=C(C=C1CCCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954708	0	37	0.0	-68.02	296.66	0.27	-67.75
COCC1(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954709	0	40	0.0	-67.16	324.72	-1.11	-68.27
CCOC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1	REAL250004954710	0	40	0.0	-69.12	326.05	0.45	-68.67
CCC1CCC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954711	0	40	0.0	-72.13	320.16	-0.19	-72.32
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1CCC(=O)O1	REAL250004954712	0	33	0.0	-72.00	280.27	-1.07	-73.07
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=C2CCCN2N=C1	REAL250004954713	0	37	0.0	-71.54	307.70	-1.47	-73.01
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1(F)CCOCC1	REAL250004954714	0	37	0.0	-65.44	300.17	-2.25	-67.69
COCCC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954715	0	40	0.0	-66.88	326.21	-1.07	-67.95
O=C(CC1CCNC1=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954716	0	37	0.0	-80.52	300.70	-2.65	-83.17
CCOCC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954717	0	40	0.0	-70.38	320.83	-0.03	-70.41
CN1C=CC(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=N1	REAL250004954718	0	36	0.0	-74.98	303.97	-1.58	-76.56
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954719	0	41	0.0	-65.04	328.89	0.48	-64.56
CCOC(CC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954720	0	39	0.0	-70.26	317.80	-0.45	-70.71
CC(CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1	REAL250004954721	0	39	0.0	-65.54	310.00	0.50	-65.04
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=CO1	REAL250004954722	0	32	0.0	-68.73	274.81	-4.71	-73.44
CCCCOC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954723	0	42	0.0	-70.05	339.48	0.31	-69.74
C=CCCOC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954724	0	40	0.0	-69.73	331.04	0.06	-69.67
C=CCCOCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954725	0	37	0.0	-69.15	310.82	-0.64	-69.79
CC(C)CCOCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954726	0	42	0.0	-69.19	337.07	0.09	-69.10
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954727	0	40	0.0	-70.60	328.17	0.31	-70.29
CN1C=C(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=N1	REAL250004954728	0	36	0.0	-69.98	304.76	-1.56	-71.54
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCC2CC21	REAL250004954729	0	40	0.0	-68.51	310.63	0.78	-67.73
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCC2CC2C1	REAL250004954730	0	40	0.0	-67.29	311.21	0.86	-66.43
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=C(F)O1	REAL250004954731	0	30	0.0	-62.77	268.42	-1.93	-64.70
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954732	0	44	0.0	-64.36	327.42	0.82	-63.54
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954733	0	38	0.0	-68.91	309.60	-0.43	-69.34
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC=NN1C1CC1	REAL250004954734	0	37	0.0	-72.33	309.89	-0.15	-72.48
COCCOCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954735	0	40	0.0	-66.07	331.09	-3.04	-69.11
CC(C)OCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954736	0	36	0.0	-69.84	296.78	-1.26	-71.10
CCC(OC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954737	0	36	0.0	-68.85	296.01	-1.40	-70.25
COC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954738	0	33	0.0	-70.06	274.88	-2.26	-72.32
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)S1	REAL250004954739	0	32	0.0	-70.13	287.64	-2.17	-72.30
CN1C=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=N1	REAL250004954740	0	32	0.0	-67.96	278.93	-3.77	-71.73
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954741	0	35	0.0	-69.07	297.34	-1.14	-70.21
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954741	1	35	0.0	-71.20	297.95	-1.53	-72.73
O=C(COCC(F)F)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954742	0	33	0.0	-75.45	289.52	-1.69	-77.14
COC1(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC1	REAL250004954743	0	40	0.0	-69.39	315.13	-1.42	-70.81
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1(C2CC2)CCC1	REAL250004954744	0	40	0.0	-67.25	311.48	0.92	-66.33
COC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCC1	REAL250004954745	0	40	0.0	-71.53	316.77	-0.30	-71.83
CCOC1CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954746	0	40	0.0	-66.18	323.89	-1.10	-67.28
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954747	0	35	0.0	-69.84	292.73	-3.08	-72.92
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC=CCO1	REAL250004954748	0	35	0.0	-70.74	288.03	-1.09	-71.83
O=C(CC1CC(F)C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954749	0	36	0.0	-65.16	296.48	-0.18	-65.34
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1CSCN1	REAL250004954750	0	33	0.0	-62.14	280.84	-4.32	-66.46
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1CSC[NH2+]1	REAL250004954750	1	34	1.0	-73.26	283.36	-2.93	-76.19
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954751	0	39	1.0	-74.84	304.46	-2.23	-77.07
C=C(C)CCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954752	0	39	0.0	-66.43	319.39	0.43	-66.00
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954753	0	31	0.0	-63.69	273.45	-1.13	-64.82
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954754	0	35	0.0	-67.42	294.03	-8.41	-75.83
CC1CCC(N)(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954755	0	41	0.0	-65.82	318.98	-2.78	-68.60
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954755	1	42	1.0	-92.13	323.08	-2.45	-94.58
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954756	0	39	0.0	-65.91	319.32	-2.08	-67.99
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954757	0	34	0.0	-70.25	292.53	-1.16	-71.41
NC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCOC1	REAL250004954758	0	39	0.0	-66.94	308.44	-4.99	-71.93
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954759	0	44	1.0	-74.27	331.63	-2.19	-76.46
CCC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(C)C	REAL250004954760	0	41	0.0	-66.58	311.78	0.54	-66.04
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954761	0	37	0.0	-64.41	311.81	-4.47	-68.88
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954762	0	37	1.0	-77.45	290.57	-5.57	-83.02
N#CC1=CN(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=C1	REAL250004954763	0	34	0.0	-71.41	303.42	-1.47	-72.88
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C2NCCOC21	REAL250004954764	0	37	0.0	-66.55	299.16	-5.16	-71.71
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C2[NH2+]CCOC21	REAL250004954764	1	38	1.0	-73.71	290.86	-3.56	-77.27
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954765	0	39	1.0	-73.80	311.42	-5.01	-78.81
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)NC=N1	REAL250004954766	0	33	0.0	-70.47	278.67	-2.00	-72.47
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C2CCC[NH2+]C21	REAL250004954767	0	40	1.0	-88.45	299.18	-1.00	-89.45
NC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1	REAL250004954768	0	35	0.0	-66.58	283.76	-3.60	-70.18
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1	REAL250004954768	1	36	1.0	-77.83	290.03	-3.32	-81.15
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C2CCOCC21	REAL250004954769	0	38	0.0	-70.31	296.72	-1.13	-71.44
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954770	0	41	0.0	-66.91	315.36	-2.84	-69.75
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954770	1	42	1.0	-91.12	316.68	-2.59	-93.71
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954771	0	42	1.0	-92.83	318.92	-2.03	-94.86
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954772	0	37	0.0	-64.54	297.76	-2.12	-66.66
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954773	0	38	1.0	-101.74	315.40	-3.72	-105.46
CCC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)OC=N1	REAL250004954774	0	35	0.0	-67.54	296.17	-4.00	-71.54
COC1CC(N)(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954775	0	39	0.0	-71.01	315.22	-4.96	-75.97
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=CS1	REAL250004954776	0	32	0.0	-69.28	282.32	-2.34	-71.62
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954777	0	40	1.0	-99.95	307.89	-4.00	-103.95
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954778	0	42	0.0	-68.78	321.95	0.50	-68.28
CSC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(C)C	REAL250004954779	0	39	0.0	-66.43	320.96	0.06	-66.37
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC(F)C1	REAL250004954780	0	33	0.0	-64.39	275.24	-0.96	-65.35
CCC(F)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954781	0	32	0.0	-66.03	269.90	-1.53	-67.56
CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=CC(C)=N1	REAL250004954782	0	38	0.0	-69.46	317.95	-0.50	-69.96
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954783	0	38	1.0	-96.37	300.05	-3.69	-100.06
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954784	0	42	1.0	-91.74	326.75	-1.15	-92.89
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954785	0	35	1.0	-75.15	278.44	-3.16	-78.31
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954786	0	36	1.0	-88.58	290.20	-2.50	-91.08
CC1CC(C)(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954787	0	39	0.0	-67.90	303.77	-0.16	-68.06
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954788	0	37	0.0	-75.65	306.69	-0.71	-76.36
C#CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCCC1	REAL250004954789	0	38	0.0	-68.32	310.13	0.46	-67.86
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC(C#N)C1	REAL250004954790	0	37	0.0	-72.33	307.74	-0.17	-72.50
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954791	0	40	0.0	-66.60	319.29	-3.00	-69.60
CCC(CCOC)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954792	0	42	0.0	-68.66	330.43	-0.74	-69.40
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954793	0	36	0.0	-69.48	302.21	-1.84	-71.32
NC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=CC=N1	REAL250004954794	0	34	0.0	-69.53	289.90	-2.98	-72.51
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954795	0	37	0.0	-75.33	304.59	0.86	-74.47
N[C@]1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC[C@H](O)C1	REAL250004954796	0	39	0.0	-68.36	309.17	-6.76	-75.12
CC1(C(N)C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954797	0	38	0.0	-67.31	305.36	-3.48	-70.79
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C12COC(C[NH2+]1)C2	REAL250004954798	0	38	1.0	-85.66	300.88	-4.35	-90.01
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C12COC(CN1)C2	REAL250004954798	1	37	0.0	-64.77	297.93	-5.54	-70.31
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954799	0	39	1.0	-96.71	304.81	-3.19	-99.90
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC[NH2+]C1	REAL250004954800	0	34	1.0	-100.99	278.58	-3.07	-104.06
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CCC[NH2+]C1	REAL250004954801	0	37	1.0	-102.20	293.77	-2.16	-104.36
C=CCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954802	0	35	0.0	-63.69	291.56	-4.00	-67.69
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954803	0	35	0.0	-71.11	285.39	-7.72	-78.83
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954804	0	35	0.0	-71.11	285.39	-7.72	-78.83
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954805	0	37	0.0	-70.43	304.77	-3.85	-74.28
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1CCC[NH2+]C1	REAL250004954806	0	39	1.0	-97.06	302.33	-2.21	-99.27
N#CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC12CCC2	REAL250004954807	0	38	0.0	-61.96	319.55	0.63	-61.33
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1F	REAL250004954808	0	30	0.0	-64.00	259.24	-1.46	-65.46
O=C(CN1N=CN=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954809	0	31	0.0	-69.91	272.26	-3.18	-73.09
CC(C)=CCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954810	0	39	0.0	-66.02	315.33	0.41	-65.61
CC(=O)OCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954811	0	38	0.0	-68.22	320.46	-0.60	-68.82
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954812	0	40	1.0	-96.94	319.26	-2.42	-99.36
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954813	0	35	0.0	-68.84	293.08	-4.91	-73.75
CCCC(CC)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954814	0	44	0.0	-65.89	333.98	0.97	-64.92
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=CO1	REAL250004954815	0	36	1.0	-81.15	299.72	-3.88	-85.03
NCC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=CO1	REAL250004954815	1	35	0.0	-67.53	296.26	-4.29	-71.82
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C(F)(F)C12CC2	REAL250004954816	0	34	0.0	-66.39	297.90	0.06	-66.33
CN1N=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=C1F	REAL250004954817	0	33	0.0	-68.71	289.89	-2.35	-71.06
CC1(C)C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1(F)F	REAL250004954818	0	36	0.0	-64.71	298.99	-0.26	-64.97
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C(F)CC1CC1	REAL250004954819	0	36	0.0	-65.98	301.48	0.02	-65.96
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1COC(=O)N1	REAL250004954820	0	32	0.0	-69.99	274.37	-5.74	-75.73
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1COC(=O)N1	REAL250004954821	0	32	0.0	-70.05	274.36	-5.75	-75.80
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954822	0	42	1.0	-97.75	323.17	-1.62	-99.37
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954823	0	39	0.0	-66.21	312.81	-4.59	-70.80
CCC(CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1	REAL250004954824	0	42	0.0	-65.17	327.64	1.05	-64.12
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954825	0	42	1.0	-72.59	312.60	-1.39	-73.98
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954826	0	42	1.0	-97.76	323.18	-1.63	-99.39
[NH3+]CCSCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954827	0	36	1.0	-103.44	305.90	-3.63	-107.07
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954828	0	35	0.0	-67.11	304.24	-0.55	-67.66
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954829	0	35	0.0	-65.31	299.32	-4.15	-69.46
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1	REAL250004954830	0	39	1.0	-73.22	304.27	-2.39	-75.61
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC1	REAL250004954831	0	39	1.0	-73.56	308.45	-2.59	-76.15
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954832	0	39	1.0	-71.23	309.83	-1.77	-73.00
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C[NH2+]1	REAL250004954833	0	42	1.0	-72.68	317.26	-1.36	-74.04
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC(F)C1	REAL250004954834	0	36	0.0	-69.64	293.85	-0.42	-70.06
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)OC=C1	REAL250004954835	0	36	1.0	-77.76	298.09	-3.95	-81.71
CC1CCC(C)(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954836	0	42	0.0	-68.42	324.48	0.74	-67.68
CC1CCC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)[NH2+]C1	REAL250004954837	0	42	1.0	-72.66	323.28	-1.35	-74.01
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954838	0	40	0.0	-66.85	306.72	-3.39	-70.24
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954838	1	41	1.0	-88.50	309.06	-3.03	-91.53
CCSC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954839	0	36	0.0	-69.15	305.01	-0.45	-69.60
O=C(CC1COCCO1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954840	0	38	0.0	-70.39	306.92	-2.36	-72.75
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1(CF)CC[NH2+]C1	REAL250004954841	0	39	1.0	-87.79	307.21	-2.13	-89.92
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)[NH2+]C1	REAL250004954842	0	42	1.0	-77.06	316.22	-1.61	-78.67
CCC1(C)CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954843	0	42	0.0	-67.38	326.08	0.66	-66.72
CC(CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(F)F	REAL250004954844	0	35	0.0	-64.88	291.41	-0.75	-65.63
CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C(C)C=N1	REAL250004954845	0	38	0.0	-67.43	312.52	-0.46	-67.89
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954846	0	39	1.0	-96.80	316.12	-4.82	-101.62
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1[NH2+]CCC12CC2	REAL250004954847	0	40	1.0	-72.63	311.73	-1.35	-73.98
O=C(CCCC1CCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954848	0	42	0.0	-66.35	333.16	1.29	-65.06
CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=NC(C)=N1	REAL250004954849	0	37	0.0	-67.64	313.91	-1.49	-69.13
CC1=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=NS1	REAL250004954850	0	32	0.0	-63.55	282.70	-1.54	-65.09
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954851	0	35	0.0	-68.68	304.10	-2.20	-70.88
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=N1	REAL250004954852	0	34	0.0	-79.52	304.15	-1.70	-81.22
CCN1C=NC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=N1	REAL250004954853	0	35	0.0	-77.93	299.72	-0.82	-78.75
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954854	0	34	0.0	-67.65	299.65	-1.21	-68.86
CC(C)CC(F)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954855	0	38	0.0	-66.28	308.60	-0.25	-66.53
NC1=CN(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=C1	REAL250004954856	0	35	0.0	-72.81	297.79	-4.05	-76.86
C=C(Cl)CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954857	0	33	0.0	-64.50	293.26	-0.49	-64.99
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954858	0	42	0.0	-67.21	326.08	0.92	-66.29
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954859	0	40	1.0	-98.14	319.75	-2.48	-100.62
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954860	0	39	1.0	-100.80	311.80	-3.01	-103.81
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954861	0	42	1.0	-98.85	330.10	-2.21	-101.06
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954862	0	42	0.0	-63.86	324.28	0.64	-63.22
CCC(CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)OC	REAL250004954863	0	39	0.0	-67.10	310.63	-1.06	-68.16
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954864	0	39	1.0	-99.08	308.50	-3.07	-102.15
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954865	0	38	0.0	-73.22	309.17	-1.00	-74.22
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954866	0	39	0.0	-68.09	314.30	0.43	-67.66
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=N1	REAL250004954867	0	38	0.0	-69.96	313.05	-0.57	-70.53
CC12CC(C(=O)[N-]S(=O)(=O)N3CC[NH2+]CC3)(C1)CO2	REAL250004954868	0	38	0.0	-66.36	308.15	-1.93	-68.29
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C12CC(C1)CO2	REAL250004954869	0	35	0.0	-67.60	286.05	-2.39	-69.99
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC1	REAL250004954870	0	39	1.0	-85.31	303.03	-3.23	-88.54
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954871	0	37	0.0	-63.04	309.33	-4.36	-67.40
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1CC=CCC1	REAL250004954872	0	37	0.0	-66.70	295.95	0.10	-66.60
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954873	0	35	0.0	-68.41	292.57	-1.19	-69.60
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)[NH2+]1	REAL250004954874	0	42	1.0	-68.40	322.81	-1.22	-69.62
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954875	0	41	1.0	-96.44	319.29	-2.66	-99.10
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954876	0	39	1.0	-97.11	309.77	-2.76	-99.87
CC(C)C1CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954877	0	42	0.0	-68.00	329.83	0.89	-67.11
CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954878	0	38	1.0	-85.31	304.79	-2.28	-87.59
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954879	0	36	0.0	-61.34	299.40	-0.96	-62.30
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954880	0	37	0.0	-68.84	311.88	1.16	-67.68
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954881	0	42	1.0	-95.55	323.07	-2.56	-98.11
CC12CC(C(=O)[N-]S(=O)(=O)N3CC[NH2+]CC3)(C1)OC2	REAL250004954882	0	38	0.0	-67.67	308.10	-1.91	-69.58
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954883	0	38	0.0	-69.57	306.78	-5.37	-74.94
CC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC[NH2+]C1	REAL250004954884	0	42	1.0	-84.14	321.93	-1.75	-85.89
CC1(F)CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954885	0	36	0.0	-68.81	294.92	-0.41	-69.22
CCSCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954886	0	33	0.0	-68.18	286.46	-1.02	-69.20
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954887	0	42	1.0	-75.49	324.70	-1.77	-77.26
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954888	0	42	1.0	-74.49	324.86	-1.69	-76.18
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCCO1	REAL250004954889	0	40	1.0	-88.48	311.85	-4.38	-92.86
NC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC=CC1	REAL250004954890	0	36	0.0	-66.08	291.91	-3.47	-69.55
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC=CC1	REAL250004954890	1	37	1.0	-91.16	295.34	-3.21	-94.37
CC1CCC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954891	0	37	0.0	-72.11	299.29	-0.95	-73.06
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954892	0	35	1.0	-97.72	289.34	-4.16	-101.88
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954893	0	44	1.0	-96.18	331.22	-2.08	-98.26
NC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCC1	REAL250004954894	0	41	0.0	-67.41	317.73	-2.50	-69.91
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCCC1	REAL250004954894	1	42	1.0	-80.50	316.94	-2.09	-82.59
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC2(CC2F)C1	REAL250004954895	0	37	0.0	-68.34	307.79	0.43	-67.91
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954896	0	40	0.0	-66.33	313.79	0.85	-65.48
CC1=CCC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC1	REAL250004954897	0	40	0.0	-66.69	316.49	0.71	-65.98
CC[C@H](CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C(C)C	REAL250004954898	0	44	0.0	-65.35	325.61	0.58	-64.77
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954899	0	37	0.0	-67.06	295.71	0.36	-66.70
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=N1	REAL250004954900	0	35	0.0	-72.43	295.83	-4.22	-76.65
O=C(C=CC1CCCO1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954901	0	38	0.0	-69.92	312.10	-1.48	-71.40
CCC=CC=CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954902	0	37	0.0	-67.89	311.78	0.47	-67.42
C[C@@]1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC[C@@H]([NH3+])C1	REAL250004954903	0	42	1.0	-93.91	323.38	-2.70	-96.61
O=C(CC1CC=CC1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954904	0	37	0.0	-66.64	297.97	0.18	-66.46
O=C(CCCCCF)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954905	0	38	0.0	-67.82	313.02	0.13	-67.69
CCOCCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954906	0	41	0.0	-67.23	331.82	-4.52	-71.75
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954907	0	42	1.0	-72.39	324.11	-1.73	-74.12
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC(=O)CO1	REAL250004954908	0	33	0.0	-67.82	281.04	-2.69	-70.51
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954909	0	34	0.0	-72.23	292.80	-2.93	-75.16
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CO1	REAL250004954910	0	40	1.0	-95.43	316.66	-4.78	-100.21
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954911	0	39	1.0	-85.01	317.59	-1.72	-86.73
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954912	0	35	0.0	-70.86	296.33	-3.04	-73.90
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@]12C[C@H]1[C@H](F)C2	REAL250004954913	0	34	0.0	-71.46	287.52	-0.26	-71.72
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954914	0	42	1.0	-94.50	320.11	-1.49	-95.99
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954915	0	43	0.0	-68.24	326.80	-2.51	-70.75
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954916	0	42	1.0	-95.49	323.08	-2.57	-98.06
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=NC=C(F)C=N1	REAL250004954917	0	31	0.0	-69.69	277.47	-2.58	-72.27
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954918	0	41	0.0	-71.30	330.47	-1.80	-73.10
CC1=NN(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)N=N1	REAL250004954919	0	34	0.0	-70.92	294.25	-3.31	-74.23
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954920	0	38	1.0	-106.43	316.31	-3.82	-110.25
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954921	0	40	0.0	-66.63	315.71	1.06	-65.57
C[C@H](ON)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954922	0	32	0.0	-70.38	270.12	-3.84	-74.22
NCC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=NO1	REAL250004954923	0	34	0.0	-67.87	294.34	-4.99	-72.86
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=NO1	REAL250004954923	1	35	1.0	-108.75	297.80	-4.59	-113.34
C=CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC1	REAL250004954924	0	37	0.0	-68.16	298.39	-0.11	-68.27
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954925	0	39	1.0	-83.35	301.91	-2.97	-86.32
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)N3CC[NH2+]CC3)C[C@H]12	REAL250004954926	0	37	0.0	-68.96	299.89	0.27	-68.69
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954927	0	36	0.0	-67.99	306.92	-0.58	-68.57
CC(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C1CCOC1	REAL250004954928	0	40	0.0	-67.70	315.24	-1.68	-69.38
CO[C@H](C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954929	0	33	0.0	-70.08	274.88	-2.26	-72.34
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1COC(=O)O1	REAL250004954930	0	31	0.0	-72.34	270.54	-1.90	-74.24
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004954931	0	37	0.0	-67.94	291.23	0.10	-67.84
CC1=CC=NC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954932	0	35	0.0	-71.21	296.90	-1.19	-72.40
CC1CCOC1CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954933	0	40	0.0	-71.49	312.37	-0.91	-72.40
CSC(C)C(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954934	0	38	0.0	-64.79	313.29	-3.54	-68.33
CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=NN1C	REAL250004954935	0	36	0.0	-75.10	302.76	-1.82	-76.92
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CC[NH2+]CC3)C[C@@H]12	REAL250004954936	0	37	1.0	-98.29	299.98	-3.09	-101.38
C[C@@H](ON)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954937	0	32	0.0	-69.18	271.06	-3.89	-73.07
CCCOCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954938	0	42	0.0	-68.05	340.46	-0.73	-68.78
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=C(C2CC2)C=CO1	REAL250004954939	0	37	0.0	-70.69	309.66	0.09	-70.60
CC1(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCCO1	REAL250004954940	0	40	0.0	-66.07	309.20	-0.59	-66.66
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C2C3CC1C(=O)C32	REAL250004954941	0	37	0.0	-63.31	301.72	-0.30	-63.61
NOCCCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954942	0	35	0.0	-68.54	292.60	-4.16	-72.70
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954943	0	40	0.0	-66.88	322.14	1.12	-65.76
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954944	0	34	0.0	-67.00	291.58	-1.35	-68.35
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954945	0	44	0.0	-67.12	337.50	0.88	-66.24
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954946	0	44	1.0	-75.53	335.45	-2.21	-77.74
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954947	0	40	1.0	-84.69	308.79	-2.84	-87.53
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004954947	1	39	0.0	-65.15	305.73	-4.18	-69.33
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=NN1	REAL250004954948	0	36	1.0	-111.41	301.96	-5.69	-117.10
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954948	1	36	1.0	-98.55	302.05	-5.71	-104.26
NCC1=NNC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)=C1	REAL250004954948	1	35	0.0	-65.95	298.59	-6.11	-72.06
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954949	0	42	1.0	-70.49	320.41	-1.19	-71.68
COC[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954950	0	35	0.0	-65.18	290.71	-6.22	-71.40
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954951	0	41	1.0	-74.21	313.63	-2.82	-77.03
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954952	0	41	1.0	-72.89	311.12	-2.73	-75.62
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954953	0	42	1.0	-70.48	320.41	-1.19	-71.67
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1CC1(F)F	REAL250004954954	0	30	0.0	-67.19	263.31	-1.34	-68.53
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1CC1(F)F	REAL250004954955	0	30	0.0	-67.79	263.95	-1.36	-69.15
CC12CC(C(=O)[N-]S(=O)(=O)N3CC[NH2+]CC3)(C1)[NH2+]C2	REAL250004954956	0	40	1.0	-83.11	315.96	-2.08	-85.19
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954957	0	44	1.0	-74.83	335.62	-2.06	-76.89
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954958	0	42	1.0	-94.54	320.09	-1.48	-96.02
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CC[NH2+]CC3)C[C@@H]12	REAL250004954959	0	37	0.0	-69.66	301.87	0.28	-69.38
CC(C)(ON)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954960	0	35	0.0	-71.06	286.51	-3.16	-74.22
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1)C[NH2+]C2	REAL250004954961	0	40	1.0	-95.41	312.24	-1.66	-97.07
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954962	0	40	1.0	-76.30	303.40	-4.79	-81.09
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954963	0	38	1.0	-74.31	296.97	-3.33	-77.64
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954964	0	38	1.0	-74.26	296.97	-3.33	-77.59
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1CCC(=O)O1	REAL250004954965	0	33	0.0	-76.74	280.27	-1.07	-77.81
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954966	0	39	1.0	-82.74	303.26	-3.20	-85.94
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)N3CC[NH2+]CC3)(C1)OC2	REAL250004954967	0	38	1.0	-101.62	306.22	-5.41	-107.03
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954968	0	38	0.0	-64.92	321.67	-3.21	-68.13
N[C@@H](CF)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954969	0	31	0.0	-63.49	263.57	-5.21	-68.70
CCOCC(N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954970	0	38	0.0	-65.16	312.56	-5.25	-70.41
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954971	0	37	0.0	-63.92	299.75	-3.75	-67.67
CC1(CC(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC[NH2+]C1	REAL250004954972	0	42	1.0	-83.47	318.49	-1.85	-85.32
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C(F)C1CCC1	REAL250004954973	0	36	0.0	-66.15	294.18	-0.29	-66.44
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C(F)C1CCOC1	REAL250004954974	0	37	0.0	-64.52	299.84	-2.22	-66.74
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954975	0	38	1.0	-100.69	305.21	-3.66	-104.35
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954976	0	39	1.0	-87.49	304.35	-2.73	-90.22
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954977	0	40	1.0	-90.78	310.36	-2.88	-93.66
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004954978	0	40	1.0	-99.54	309.50	-1.84	-101.38
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CO1	REAL250004954979	0	40	1.0	-96.03	315.64	-4.85	-100.88
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=CC[NH2+]CCC1	REAL250004954980	0	40	1.0	-99.03	308.61	-1.52	-100.55
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC([NH3+])C1	REAL250004954981	0	39	1.0	-96.78	306.22	-3.27	-100.05
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954982	0	40	1.0	-95.88	318.79	-2.35	-98.23
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C12CC(C1)OC2	REAL250004954983	0	35	0.0	-65.93	285.65	-2.52	-68.45
C[C@H]1C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)[C@H]1C	REAL250004954984	0	36	0.0	-68.55	293.34	-0.24	-68.79
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954985	0	37	0.0	-67.66	292.52	-2.36	-70.02
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954986	0	36	0.0	-65.52	305.93	-0.01	-65.53
N#CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC(=O)C1	REAL250004954987	0	33	0.0	-60.51	290.19	-1.78	-62.29
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954988	0	39	0.0	-70.24	317.95	-0.27	-70.51
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@@H]1C[C@@H]1C(F)F	REAL250004954989	0	33	0.0	-71.70	275.59	-0.63	-72.33
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954990	0	42	1.0	-84.76	319.71	-1.88	-86.64
CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C=CCCC1	REAL250004954991	0	40	0.0	-67.70	312.17	0.50	-67.20
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1(C2CCC2)CC1	REAL250004954992	0	40	0.0	-69.21	313.66	1.00	-68.21
CC(C)(F)CCC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004954993	0	38	0.0	-65.88	307.44	-0.25	-66.13
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CCC1	REAL250004954994	0	42	1.0	-99.21	327.50	-2.62	-101.83
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC=CC1	REAL250004954995	0	40	1.0	-90.59	309.07	-1.85	-92.44
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1CC[NH2+]C12CC2	REAL250004954996	0	40	1.0	-85.75	313.87	-1.77	-87.52
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954997	0	39	1.0	-102.38	310.54	-2.99	-105.37
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004954998	0	39	1.0	-98.98	314.54	-2.99	-101.97
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)N3CC[NH2+]CC3)C[C@H]12	REAL250004954999	0	37	1.0	-103.71	298.07	-3.03	-106.74
O=C(CN1C=NC=N1)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004955000	0	32	0.0	-73.56	276.95	-0.48	-74.04
COCC(C)(O)CC(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004955001	0	40	0.0	-70.31	321.22	-3.85	-74.16
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C1	REAL250004955002	0	42	1.0	-86.13	327.21	0.12	-86.01
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C=CC[NH2+]C1	REAL250004955003	0	37	1.0	-87.48	293.96	-2.36	-89.84
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004955004	0	38	0.0	-67.90	303.27	-0.57	-68.47
N#CC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC2CC2C1	REAL250004955005	0	38	0.0	-62.87	314.55	0.38	-62.49
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1CC(=O)N1	REAL250004955006	0	31	0.0	-68.93	266.32	-5.75	-74.68
NC1(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)CC(F)(F)C1	REAL250004955007	0	35	0.0	-62.87	295.80	-3.72	-66.59
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1=COC(Cl)=C1	REAL250004955008	0	30	0.0	-68.45	279.36	-1.43	-69.88
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)C1C2C3CC1CC32	REAL250004955009	0	38	0.0	-68.41	298.86	0.63	-67.78
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004955010	0	39	0.0	-65.90	308.39	-4.65	-70.55
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH2+]CC1	REAL250004955010	1	40	1.0	-70.32	310.21	-3.35	-73.67
O=C([N-]S(=O)(=O)N1CC[NH2+]CC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004955011	0	40	1.0	-73.79	306.35	-1.74	-75.53
CC1CC(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)C[NH2+]1	REAL250004955012	0	39	1.0	-90.29	304.29	-2.32	-92.61
CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CC[NH2+]CC2)O1	REAL250004955013	0	32	0.0	-68.39	278.69	-4.60	-72.99
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955014	0	41	1.0	-77.81	317.14	-2.82	-80.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1	REAL250004955015	0	27	0.0	-68.83	262.12	-0.63	-69.46
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)S1	REAL250004955016	0	34	0.0	-71.61	311.51	0.92	-70.69
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCOCC1	REAL250004955017	0	37	0.0	-67.30	290.68	-2.29	-69.59
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@]12CCO[C@@H]1CCCCC2	REAL250004955018	0	41	0.0	-67.70	293.80	-1.18	-68.88
CC1CCC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955019	0	39	0.0	-68.31	304.14	-0.09	-68.40
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SN=N1	REAL250004955020	0	31	0.0	-65.99	285.80	-2.76	-68.75
CC1(C2=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2)CC1	REAL250004955021	0	37	0.0	-73.73	311.87	1.33	-72.40
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955022	0	31	0.0	-71.33	284.13	-2.03	-73.36
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955023	0	32	0.0	-67.51	286.11	-1.60	-69.11
CN1N=CC2=C1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)N2	REAL250004955024	0	33	0.0	-73.19	298.08	-4.13	-77.32
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NOC=C1C1=CC=CC=C1	REAL250004955025	0	33	0.0	-74.32	300.19	-0.30	-74.62
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC(F)=CC(F)=C1	REAL250004955026	0	33	0.0	-66.63	297.52	0.09	-66.54
CC1(C)C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1(C)C	REAL250004955027	0	39	0.0	-69.76	310.70	0.08	-69.68
CC1(C)CC2(CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C2)C1	REAL250004955028	0	40	0.0	-69.08	320.72	0.61	-68.47
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])CC(C)(C)C1	REAL250004955029	0	42	0.0	-69.62	324.76	0.47	-69.15
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(OC)=N1	REAL250004955030	0	34	0.0	-74.39	302.52	-4.57	-78.96
CC(C)CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004955031	0	41	0.0	-67.74	316.36	0.63	-67.11
CC1(C)C2CCC(C2)C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955032	0	40	0.0	-68.95	302.18	0.13	-68.82
NC(=O)C1=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1	REAL250004955033	0	34	0.0	-76.43	302.33	-3.79	-80.22
[NH3+]CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004955034	0	40	1.0	-75.04	309.47	-4.49	-79.53
[NH3+]CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004955035	0	42	1.0	-74.91	321.09	-2.20	-77.11
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1CCCCC1	REAL250004955036	0	45	1.0	-75.51	343.26	-1.40	-76.91
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004955037	0	37	1.0	-100.49	290.29	-3.12	-103.61
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C(C(C)[NH3+])S1	REAL250004955038	0	35	1.0	-106.10	310.06	-4.78	-110.88
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C(C(C)N)S1	REAL250004955038	1	34	0.0	-72.35	307.07	-5.17	-77.52
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2CCC1CC2	REAL250004955039	0	39	0.0	-69.30	298.64	-3.18	-72.48
[NH3+]CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004955039	1	40	1.0	-88.23	301.31	-2.84	-91.07
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1F	REAL250004955040	0	32	0.0	-70.05	284.35	-3.33	-73.38
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCCC2	REAL250004955041	0	43	1.0	-87.37	321.38	-1.65	-89.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(C2=CC=CC=C2)C[NH2+]1	REAL250004955042	0	40	1.0	-77.64	328.20	-0.56	-78.20
COCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC[NH2+]C1	REAL250004955043	0	40	1.0	-74.68	312.61	-3.23	-77.91
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004955044	0	37	1.0	-94.32	291.81	-2.19	-96.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004955045	0	40	1.0	-115.29	318.18	-2.46	-117.75
NC(CC1=NC=CS1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955046	0	31	0.0	-67.80	289.29	-5.65	-73.45
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955047	0	38	1.0	-74.65	305.81	-3.04	-77.69
[NH3+]CCS(=O)(=O)[N-]C(=O)CC(C(F)F)N1C=CC=N1	REAL250004955048	0	33	0.0	-71.37	293.92	-1.66	-73.03
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCC1	REAL250004955049	0	34	0.0	-65.98	285.90	-0.59	-66.57
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1	REAL250004955050	0	28	0.0	-72.89	270.74	-0.70	-73.59
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955051	0	38	1.0	-80.44	318.27	-3.77	-84.21
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004955052	0	30	1.0	-112.52	277.83	-4.03	-116.55
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955053	0	38	1.0	-74.67	305.80	-3.04	-77.71
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCC[NH2+]CC2=C1	REAL250004955054	0	38	1.0	-98.08	314.47	-2.28	-100.36
N#CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC[NH2+]CC1	REAL250004955055	0	37	1.0	-91.59	303.60	-2.60	-94.19
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=N1	REAL250004955056	0	30	0.0	-78.26	277.51	-6.08	-84.34
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955057	0	30	0.0	-83.32	276.16	-6.26	-89.58
[NH3+]CCS(=O)(=O)[N-]C(=O)CC(C(F)F)N1C=CN=C1	REAL250004955058	0	33	0.0	-67.18	295.85	-0.50	-67.68
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=N1	REAL250004955059	0	32	0.0	-76.45	287.47	-0.77	-77.22
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CC(F)(F)C1	REAL250004955060	0	33	0.0	-67.46	290.71	-0.53	-67.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CSC(Cl)=N1	REAL250004955061	0	23	0.0	-69.30	248.19	-3.82	-73.12
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=CN=C12	REAL250004955062	0	32	0.0	-77.65	290.09	-0.29	-77.94
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C1F	REAL250004955063	0	29	0.0	-70.43	268.02	-2.47	-72.90
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1=CC=C(F)C=N1	REAL250004955064	0	30	0.0	-70.92	280.62	-3.27	-74.19
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCCC(F)(F)F	REAL250004955065	0	32	0.0	-67.08	290.40	-0.84	-67.92
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL250004955066	0	31	0.0	-70.45	280.04	-2.93	-73.38
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004955067	0	38	0.0	-73.32	320.49	-0.45	-73.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=NC=N2)=N1	REAL250004955068	0	32	0.0	-70.06	296.74	0.59	-69.47
CC(C)(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955069	0	36	0.0	-72.66	293.86	-0.21	-72.87
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C1CC1	REAL250004955070	0	37	0.0	-69.27	299.16	0.32	-68.95
COC1CCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955071	0	34	0.0	-73.06	283.04	-2.39	-75.45
CCCCC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955072	0	35	0.0	-69.97	317.94	-1.04	-71.01
CCC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004955073	0	29	0.0	-73.09	274.54	-2.86	-75.95
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2CC2CC1	REAL250004955074	0	37	0.0	-69.06	293.35	0.25	-68.81
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC=CCC1	REAL250004955075	0	37	0.0	-67.21	293.72	0.09	-67.12
CCC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955076	0	33	0.0	-72.59	298.22	-0.09	-72.68
CC1=CC=C(SCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955077	0	34	0.0	-70.09	307.71	0.58	-69.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CN=C2C=C1	REAL250004955078	0	31	0.0	-75.90	281.44	-2.70	-78.60
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1CCC[NH2+]C1	REAL250004955079	0	42	1.0	-96.51	320.88	-1.63	-98.14
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1CC[NH2+]CC1	REAL250004955080	0	42	1.0	-99.33	321.06	-1.60	-100.93
CC([NH3+])C1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004955081	0	32	1.0	-111.25	292.09	-5.57	-116.82
CC(N)C1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004955081	1	31	0.0	-72.26	288.81	-5.92	-78.18
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004955082	0	34	1.0	-73.53	285.91	-2.68	-76.21
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2[NH2+]1	REAL250004955083	0	43	1.0	-75.46	323.19	-1.09	-76.55
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004955084	0	40	1.0	-90.46	303.77	-1.93	-92.39
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCCCC1	REAL250004955085	0	41	0.0	-68.67	311.69	-2.87	-71.54
[NH3+]CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004955085	1	42	1.0	-77.46	313.61	-2.11	-79.57
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CNC2=CC=CC=C21	REAL250004955086	0	36	0.0	-67.09	305.07	-1.54	-68.63
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955087	0	38	1.0	-93.38	292.76	-3.98	-97.36
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955088	0	39	1.0	-72.35	293.20	-3.35	-75.70
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004955089	0	36	1.0	-112.94	302.43	-3.00	-115.94
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNCC2=N1	REAL250004955089	1	35	0.0	-73.01	299.27	-4.39	-77.40
CCCCCCCCC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955090	0	46	0.0	-68.50	371.12	-1.08	-69.58
CCCCCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955090	1	47	1.0	-78.32	374.21	-0.75	-79.07
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955091	0	35	0.0	-67.19	312.41	-4.11	-71.30
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955092	0	35	0.0	-68.16	300.87	-1.80	-69.96
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCCC1CC[NH2+]CC1	REAL250004955093	0	45	1.0	-101.18	351.38	-0.43	-101.61
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004955094	0	37	1.0	-116.50	309.60	-1.97	-118.47
COCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC[NH2+]CC1	REAL250004955095	0	40	1.0	-84.55	312.64	-3.48	-88.03
COCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC[NH2+]C1	REAL250004955096	0	37	1.0	-83.58	300.72	-4.15	-87.73
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955097	0	35	0.0	-70.27	307.93	-3.65	-73.92
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955097	1	36	1.0	-89.65	309.07	-3.36	-93.01
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C([NH3+])C1=CC=CC=C1	REAL250004955098	0	42	1.0	-70.66	328.00	-1.46	-72.12
CN1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])NCC1=O	REAL250004955099	0	33	0.0	-68.11	282.53	-6.56	-74.67
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1CCCCC([NH3+])C1=O	REAL250004955100	0	40	1.0	-94.12	322.03	-4.16	-98.28
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2C[NH2+]CC(C1)C2=O	REAL250004955101	0	39	1.0	-99.51	303.55	-2.58	-102.09
CC(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)[NH3+]	REAL250004955102	0	38	1.0	-91.74	292.69	-3.20	-94.94
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955103	0	41	1.0	-71.20	302.23	-3.13	-74.33
CC(C)C([NH3+])C(=O)NCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955104	0	42	1.0	-102.60	341.19	-5.18	-107.78
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004955105	0	37	1.0	-79.99	295.21	-2.16	-82.15
[NH3+]CCS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC[NH2+]1	REAL250004955106	0	40	1.0	-98.07	330.44	-4.85	-102.92
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955107	0	39	1.0	-76.72	320.82	-0.61	-77.33
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004955108	0	37	1.0	-96.33	309.57	-4.26	-100.59
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004955108	1	37	1.0	-112.70	310.74	-4.08	-116.78
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955109	0	36	1.0	-103.51	314.90	-3.25	-106.76
CC1=NN2C(=C1)N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2C	REAL250004955110	0	35	0.0	-68.16	310.28	-1.38	-69.54
COC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955111	0	31	0.0	-73.27	279.13	-0.68	-73.95
CC1=NN(C)C2=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C12	REAL250004955112	0	35	0.0	-70.22	311.84	-1.41	-71.63
CC1=NOC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004955113	0	31	0.0	-66.28	280.75	-4.17	-70.45
CC(C)(C)C(=O)NCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955114	0	42	0.0	-69.85	348.80	-2.38	-72.23
CON=CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955115	0	34	0.0	-73.72	308.84	-1.03	-74.75
CC(C)(C)SCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955116	0	33	0.0	-70.79	287.17	-1.12	-71.91
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955117	0	34	0.0	-72.88	311.52	0.74	-72.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=NN=N2)=C1	REAL250004955118	0	32	0.0	-84.52	293.71	-0.99	-85.51
CCN1N=NC2=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C21	REAL250004955119	0	35	0.0	-77.14	311.15	-1.81	-78.95
CC(SC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955120	0	34	0.0	-71.35	309.49	0.61	-70.74
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2(CCC2)C1	REAL250004955121	0	36	0.0	-68.93	292.73	-3.39	-72.32
[NH3+]CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004955121	1	37	1.0	-87.45	297.24	-2.98	-90.43
[NH3+]CCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004955122	0	35	1.0	-110.58	297.07	-2.00	-112.58
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955123	0	41	1.0	-84.76	312.00	-3.25	-88.01
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004955124	0	40	1.0	-100.63	320.19	-1.26	-101.89
[NH3+]CCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004955125	0	33	1.0	-82.95	273.79	-3.53	-86.48
[NH3+]CCCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004955126	0	38	1.0	-111.01	328.77	-5.16	-116.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004955127	0	34	1.0	-87.12	277.13	-6.21	-93.33
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955128	0	35	0.0	-67.84	298.66	-5.72	-73.56
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004955129	0	39	1.0	-81.09	295.60	-3.43	-84.52
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CNCCS1(=O)=O	REAL250004955130	0	35	0.0	-79.76	299.25	-6.76	-86.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004955131	0	32	0.0	-71.62	278.68	-2.81	-74.43
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004955132	0	35	1.0	-89.15	279.78	-2.66	-91.81
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004955133	0	37	1.0	-71.41	301.38	-1.84	-73.25
COC1=CC=CC(NCC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955134	0	36	0.0	-69.10	310.15	-2.97	-72.07
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])N1CCNCC1=O	REAL250004955135	0	36	0.0	-77.70	296.69	-4.77	-82.47
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])N1C=C(N)C=N1	REAL250004955136	0	35	0.0	-70.56	301.14	-4.32	-74.88
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])N1C=CC(N)=N1	REAL250004955137	0	35	0.0	-70.14	300.90	-3.33	-73.47
[NH3+]CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004955138	0	38	1.0	-76.75	291.74	-4.00	-80.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004955139	0	37	1.0	-74.01	292.76	-2.58	-76.59
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNCCS1(=O)=O	REAL250004955140	0	32	0.0	-81.96	283.36	-7.87	-89.83
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004955141	0	37	1.0	-85.40	301.47	-4.35	-89.75
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004955142	0	34	1.0	-103.52	276.14	-4.83	-108.35
CC1=CC=CC2=C1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])N2	REAL250004955143	0	36	0.0	-70.66	306.68	-1.36	-72.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004955144	0	37	1.0	-100.45	303.12	-2.06	-102.51
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=C1CC[NH2+]C2	REAL250004955145	0	40	1.0	-95.36	324.62	-0.61	-95.97
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004955146	0	35	1.0	-86.01	283.58	-4.91	-90.92
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004955147	0	37	1.0	-96.45	286.85	-4.68	-101.13
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955148	0	29	0.0	-63.83	274.09	-4.66	-68.49
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])OC(C[NH3+])=C1	REAL250004955149	0	33	1.0	-111.44	287.04	-4.37	-115.81
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])OC(CN)=C1	REAL250004955149	1	32	0.0	-72.66	283.57	-4.78	-77.44
COCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])C[NH2+]CCO1	REAL250004955150	0	38	1.0	-78.69	306.91	-5.58	-84.27
COCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CNCCO1	REAL250004955150	1	37	0.0	-67.05	303.84	-6.93	-73.98
CS(=O)(=O)C1CC1(C[NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955151	0	36	1.0	-80.25	314.73	-7.32	-87.57
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C[NH3+])C=CC2=N1	REAL250004955152	0	36	1.0	-124.35	314.88	-2.82	-127.17
CC(NC(=O)C(C)(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955153	0	39	0.0	-67.32	325.73	-2.98	-70.30
CC(C)(C)C(=O)NCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955154	0	39	0.0	-75.95	327.30	-3.18	-79.13
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C=N1	REAL250004955155	0	29	0.0	-67.32	280.11	-2.08	-69.40
CC(C)C1=NOC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004955156	0	37	0.0	-65.98	323.06	-3.10	-69.08
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955157	0	30	0.0	-69.63	293.61	-1.41	-71.04
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955158	0	32	0.0	-67.96	296.11	-2.32	-70.28
CC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC2)=C1	REAL250004955159	0	40	0.0	-70.86	332.70	1.76	-69.10
CCCC1=NNC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955160	0	33	0.0	-68.73	291.41	-2.74	-71.47
CSC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955161	0	34	0.0	-70.04	301.60	0.48	-69.56
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CNN=C21	REAL250004955162	0	30	0.0	-87.37	272.04	-2.36	-89.73
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2NN=CC2=CC=C1	REAL250004955162	1	30	0.0	-75.84	269.82	-2.38	-78.22
[NH3+]CCS(=O)(=O)[N-]C(=O)C1OCCC2=CC=CC=C21	REAL250004955163	0	35	0.0	-74.99	294.61	0.31	-74.68
CC1=CC(C)=NC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN21	REAL250004955164	0	35	0.0	-85.09	312.16	-1.11	-86.20
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2N=CC=CN2N=C1	REAL250004955165	0	29	0.0	-83.72	269.11	-2.31	-86.03
CC(C)C1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955166	0	40	0.0	-70.79	337.85	1.86	-68.93
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004955167	0	37	0.0	-72.88	318.18	0.61	-72.27
CCCC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955168	0	36	0.0	-72.62	318.73	0.61	-72.01
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955169	0	30	0.0	-72.95	276.68	-0.88	-73.83
CCC1=C(C)SC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955170	0	33	0.0	-72.93	297.23	-0.15	-73.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC1(Cl)Cl	REAL250004955171	0	24	0.0	-65.01	251.29	-1.74	-66.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2C(=O)O1	REAL250004955172	0	34	0.0	-78.57	302.26	0.37	-78.20
CSCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004955173	0	31	0.0	-72.78	294.46	-1.20	-73.98
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CCC(=O)N1CCS2	REAL250004955174	0	33	0.0	-72.53	295.74	-2.66	-75.19
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955175	0	29	0.0	-70.88	270.50	-2.80	-73.68
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955176	0	33	1.0	-79.58	281.29	-4.94	-84.52
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004955177	0	37	1.0	-90.20	300.30	-2.16	-92.36
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCOCC1	REAL250004955178	0	40	1.0	-71.12	295.77	-3.87	-74.99
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004955179	0	30	1.0	-88.32	265.07	-4.71	-93.03
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004955180	0	37	1.0	-86.38	290.03	-2.48	-88.86
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955181	0	37	1.0	-87.07	304.03	-2.19	-89.26
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004955182	0	39	1.0	-97.94	295.97	-3.26	-101.20
CN1N=CC(N)=C1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955183	0	35	0.0	-68.33	304.76	-4.29	-72.62
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004955184	0	36	1.0	-120.55	311.49	-4.49	-125.04
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@]1(C2=CC=CC=C2)C[C@@H]([NH3+])C1	REAL250004955185	0	40	1.0	-93.03	323.96	-1.23	-94.26
N#CC1C[NH2+]CC12CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C2	REAL250004955186	0	38	1.0	-115.00	315.00	-2.38	-117.38
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC[NH2+]C2	REAL250004955187	0	38	1.0	-103.90	312.54	-1.19	-105.09
[NH3+]CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2CCCCC21	REAL250004955188	0	43	1.0	-73.78	317.32	-0.64	-74.42
[NH3+]CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCCCCC1	REAL250004955189	0	45	1.0	-93.77	329.95	-1.37	-95.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C1NCCOC2=CC=CC=C21	REAL250004955190	0	37	0.0	-68.64	303.43	-3.50	-72.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCOC2=CC=CC=C21	REAL250004955190	1	38	1.0	-71.64	309.47	-2.20	-73.84
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004955191	0	37	1.0	-108.97	308.93	-4.61	-113.58
[NH3+]CCC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004955192	0	32	1.0	-116.92	293.97	-5.48	-122.40
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)N=C1	REAL250004955193	0	33	0.0	-71.63	302.64	-1.65	-73.28
NC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1	REAL250004955194	0	33	0.0	-87.96	294.42	-5.06	-93.02
COC1=CC=C(OC)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955195	0	35	0.0	-76.54	302.17	-1.47	-78.01
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=CS1	REAL250004955196	0	30	0.0	-67.80	279.41	-0.67	-68.47
CC(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955197	0	39	0.0	-72.34	326.53	1.53	-70.81
CSC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955198	0	31	0.0	-70.99	285.45	-0.15	-71.14
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCCCC2=C1	REAL250004955199	0	40	0.0	-70.14	330.48	1.92	-68.22
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=C1	REAL250004955200	0	34	0.0	-74.28	290.96	0.76	-73.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CC=C21	REAL250004955201	0	32	0.0	-74.41	282.10	-0.86	-75.27
CN1C(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=CC=CC=C21	REAL250004955202	0	34	0.0	-74.28	295.95	0.81	-73.47
COC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955203	0	31	0.0	-73.21	289.44	-0.23	-73.44
CCCC(CCC)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955204	0	38	0.0	-68.05	305.84	0.53	-67.52
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955205	0	33	0.0	-69.76	279.97	0.17	-69.59
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955206	0	34	0.0	-73.91	300.12	-0.53	-74.44
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC(F)=CC=C1F	REAL250004955207	0	30	0.0	-69.10	279.64	-0.47	-69.57
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C(F)=C1	REAL250004955208	0	30	0.0	-67.52	280.49	-0.44	-67.96
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1F	REAL250004955209	0	27	0.0	-78.22	256.25	-1.03	-79.25
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1F	REAL250004955210	0	30	0.0	-72.30	278.41	-0.51	-72.81
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955211	0	33	0.0	-69.49	284.70	-0.04	-69.53
COC1=C2OC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=CC=C1	REAL250004955212	0	34	0.0	-74.64	304.39	-1.58	-76.22
CC1CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955213	0	39	0.0	-67.97	301.42	0.07	-67.90
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955214	0	36	0.0	-68.66	305.54	0.71	-67.95
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(F)=C(Cl)C=C1F	REAL250004955215	0	27	0.0	-68.00	272.51	-0.52	-68.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C21	REAL250004955216	0	31	0.0	-70.62	272.84	-0.01	-70.63
CC1=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=CC=C2N1	REAL250004955217	0	37	0.0	-73.47	319.13	0.00	-73.47
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1F	REAL250004955218	0	30	0.0	-69.45	272.09	-0.45	-69.90
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955219	0	33	0.0	-69.79	289.19	0.10	-69.69
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004955220	0	34	0.0	-70.80	290.83	-1.22	-72.02
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCCC1=CC=CC=C1	REAL250004955221	0	39	0.0	-68.62	332.17	1.80	-66.82
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1F	REAL250004955222	0	27	0.0	-76.55	266.14	-0.60	-77.15
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CC=C1	REAL250004955223	0	36	0.0	-69.78	310.67	1.02	-68.76
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004955224	0	39	0.0	-70.01	323.28	1.12	-68.89
CC1=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CC(C)=C1	REAL250004955225	0	36	0.0	-70.26	310.60	0.76	-69.50
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(Cl)C=C1	REAL250004955226	0	33	0.0	-66.98	301.44	0.48	-66.50
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1Cl	REAL250004955227	0	30	0.0	-69.57	280.83	-0.05	-69.62
CC1=CC(Cl)=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955228	0	30	0.0	-67.21	278.15	-0.01	-67.22
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1Cl	REAL250004955229	0	30	0.0	-69.39	280.82	-0.05	-69.44
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(Cl)=C1	REAL250004955230	0	31	0.0	-72.52	293.43	-0.25	-72.77
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955231	0	36	0.0	-70.06	300.39	0.34	-69.72
CC1=NOC(C)=C1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955232	0	35	0.0	-67.92	306.31	-1.00	-68.92
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955233	0	34	0.0	-73.08	300.46	-1.42	-74.50
[NH3+]CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=C1	REAL250004955234	0	34	0.0	-73.59	302.25	-0.28	-73.87
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955235	0	31	0.0	-76.99	279.89	-4.36	-81.35
[NH3+]CCS(=O)(=O)[N-]C(=O)CSCC1=CC=CS1	REAL250004955236	0	31	0.0	-70.82	302.43	-0.10	-70.92
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1F	REAL250004955237	0	33	0.0	-70.88	294.74	0.27	-70.61
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=NC2=CC=CC=C2O1	REAL250004955238	0	35	0.0	-70.78	311.51	-2.79	-73.57
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955239	0	32	0.0	-70.67	284.91	-1.80	-72.47
CCC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955240	0	39	0.0	-68.27	332.07	1.68	-66.59
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955241	0	32	0.0	-69.67	287.99	-1.64	-71.31
CCCCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955242	0	42	0.0	-68.95	353.67	2.44	-66.51
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955243	0	30	0.0	-77.21	270.42	-3.34	-80.55
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955244	0	36	0.0	-69.79	305.96	0.59	-69.20
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=N1	REAL250004955245	0	26	0.0	-70.13	258.11	-2.62	-72.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)O1	REAL250004955246	0	27	0.0	-66.22	268.98	-2.02	-68.24
CN1N=C(C(C)(C)C)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955247	0	39	0.0	-72.05	326.59	-0.53	-72.58
COC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955248	0	33	0.0	-78.66	300.17	-0.49	-79.15
COC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955249	0	35	0.0	-75.52	306.19	-1.47	-76.99
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955250	0	33	0.0	-69.07	288.75	-2.98	-72.05
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955251	0	32	0.0	-70.55	285.94	-0.74	-71.29
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(Cl)=C1	REAL250004955252	0	30	0.0	-72.53	279.33	-0.01	-72.54
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955253	0	33	0.0	-67.37	280.65	-4.41	-71.78
COC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1F	REAL250004955254	0	31	0.0	-70.43	281.09	-1.79	-72.22
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1F	REAL250004955255	0	30	0.0	-78.56	276.52	-0.38	-78.94
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCOC2=C1	REAL250004955256	0	33	0.0	-70.83	293.85	-1.90	-72.73
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC2	REAL250004955257	0	32	0.0	-80.07	280.33	-0.45	-80.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC2=C1	REAL250004955258	0	32	0.0	-72.50	281.29	-1.30	-73.80
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=NN1	REAL250004955259	0	31	0.0	-69.29	278.39	-2.76	-72.05
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCC1=CC=C(F)C=C1	REAL250004955260	0	36	0.0	-69.36	317.09	1.09	-68.27
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955261	0	30	0.0	-69.14	273.22	-0.42	-69.56
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955262	0	33	0.0	-72.90	288.08	-1.56	-74.46
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(F)=C1	REAL250004955263	0	27	0.0	-69.19	267.97	-0.58	-69.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCC2	REAL250004955264	0	33	0.0	-73.66	284.06	-1.30	-74.96
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(Cl)=C1	REAL250004955265	0	27	0.0	-66.36	268.54	-0.57	-66.93
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1	REAL250004955266	0	30	0.0	-77.43	271.35	-0.41	-77.84
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955267	0	36	0.0	-68.58	304.55	0.72	-67.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C2CCCCCCC21	REAL250004955268	0	40	0.0	-68.59	304.10	0.70	-67.89
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1Cl	REAL250004955269	0	27	0.0	-72.92	263.79	-0.63	-73.55
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=C(F)C=C12	REAL250004955270	0	34	0.0	-73.27	306.19	-0.45	-73.72
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC(F)=C(F)C=C1F	REAL250004955271	0	30	0.0	-66.79	285.94	-0.41	-67.20
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)N1C(C)C	REAL250004955272	0	40	0.0	-75.62	321.78	0.47	-75.15
CC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955273	0	37	0.0	-76.24	305.27	-2.17	-78.41
CC1=CC=CC2=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN21	REAL250004955274	0	33	0.0	-78.23	294.72	-0.33	-78.56
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955275	0	33	0.0	-69.37	284.54	-0.08	-69.45
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)O1	REAL250004955276	0	24	0.0	-67.67	244.88	-2.64	-70.31
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(=O)N(C2CC2)C1	REAL250004955277	0	35	0.0	-71.42	296.86	-2.03	-73.45
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CC=N2)C=C1	REAL250004955278	0	34	0.0	-75.71	303.68	0.06	-75.65
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CSC=C1	REAL250004955279	0	30	0.0	-67.57	279.16	-0.83	-68.40
CCSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955280	0	34	0.0	-73.99	302.59	0.66	-73.33
CC1=CSC(=O)N1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955281	0	33	0.0	-72.36	301.63	-2.06	-74.42
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(F)=C1	REAL250004955282	0	27	0.0	-69.47	258.09	-1.03	-70.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC=C1F	REAL250004955283	0	27	0.0	-72.19	256.36	-1.02	-73.21
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C2CC3CC(C2)CC1C3	REAL250004955284	0	41	0.0	-69.24	304.38	0.53	-68.71
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)COC2=C1	REAL250004955285	0	33	0.0	-73.74	296.06	-3.89	-77.63
CC1=CC(OCC(=O)[N-]S(=O)(=O)CC[NH3+])=NO1	REAL250004955286	0	30	0.0	-74.03	276.53	-3.83	-77.86
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1F	REAL250004955287	0	31	0.0	-74.15	281.02	-1.76	-75.91
CC1=NOC(C(C)C)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955288	0	35	0.0	-69.79	308.22	-1.02	-70.81
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1	REAL250004955289	0	33	0.0	-66.71	295.59	0.31	-66.40
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=CN=C1	REAL250004955290	0	32	0.0	-68.62	284.01	-1.54	-70.16
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1	REAL250004955291	0	31	0.0	-76.85	279.35	-1.79	-78.64
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N1C=CC=N1	REAL250004955292	0	34	0.0	-78.29	303.85	0.53	-77.76
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2C1	REAL250004955293	0	37	0.0	-68.98	307.93	1.09	-67.89
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955294	0	30	0.0	-77.48	271.36	-0.43	-77.91
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCC(=O)C1=CC=CC=C1	REAL250004955295	0	38	0.0	-78.68	330.91	0.85	-77.83
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2N=C1	REAL250004955296	0	32	0.0	-71.21	286.72	-0.77	-71.98
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955297	0	32	0.0	-71.31	285.91	-0.75	-72.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC=C1C(F)(F)F	REAL250004955298	0	29	0.0	-70.64	271.06	-1.99	-72.63
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955299	0	34	0.0	-75.87	296.74	-0.93	-76.80
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004955300	0	34	0.0	-73.06	289.42	-1.14	-74.20
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(F)=C1F	REAL250004955301	0	30	0.0	-72.17	279.53	-0.47	-72.64
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCCCC1	REAL250004955302	0	39	0.0	-67.68	299.33	0.06	-67.62
CC(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955303	0	39	0.0	-68.54	319.23	1.79	-66.75
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C(C(C)(C)C)O1	REAL250004955304	0	39	0.0	-71.52	330.46	0.30	-71.22
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1CCCC1	REAL250004955305	0	34	0.0	-72.58	287.29	-1.28	-73.86
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C(F)C=C1F	REAL250004955306	0	30	0.0	-68.71	279.64	-0.46	-69.17
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955307	0	30	0.0	-70.44	266.59	-0.49	-70.93
COC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004955308	0	37	0.0	-72.32	318.90	-0.25	-72.57
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1F	REAL250004955309	0	30	0.0	-78.23	270.26	-0.46	-78.69
CC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955310	0	30	0.0	-69.70	275.28	-0.10	-69.80
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(Cl)C=CS1	REAL250004955311	0	24	0.0	-71.52	250.30	-1.74	-73.26
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CC=N2)O1	REAL250004955312	0	34	0.0	-76.87	312.10	-1.40	-78.27
[NH3+]CCS(=O)(=O)[N-]C(=O)CNC(=O)CC(F)(F)F	REAL250004955313	0	30	0.0	-67.26	284.15	-4.64	-71.90
[NH3+]CCS(=O)(=O)[N-]C(=O)CCN1CCCS1(=O)=O	REAL250004955314	0	35	0.0	-79.55	311.43	-5.23	-84.78
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1[N+](=O)[O-]	REAL250004955315	0	29	0.0	-82.81	269.62	0.31	-82.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL250004955316	0	29	0.0	-75.76	273.60	-0.49	-76.25
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1Cl	REAL250004955317	0	27	0.0	-72.47	257.93	-0.68	-73.15
[NH3+]CCS(=O)(=O)[N-]C(=O)CNC(=O)C1=CC=CC=C1	REAL250004955318	0	34	0.0	-68.23	302.13	-2.75	-70.98
CCCCCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955319	0	41	0.0	-68.37	336.76	1.12	-67.25
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CS1	REAL250004955320	0	32	0.0	-68.46	300.29	-0.85	-69.31
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1[N+](=O)[O-]	REAL250004955321	0	31	0.0	-76.73	285.92	-2.40	-79.13
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955322	0	31	0.0	-77.29	272.73	-0.75	-78.04
CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955323	0	39	0.0	-72.46	321.51	1.17	-71.29
CCCCCCCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955324	0	47	0.0	-68.45	379.76	2.68	-65.77
CCCCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955325	0	38	0.0	-68.09	315.26	0.34	-67.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL250004955326	0	29	0.0	-67.02	273.58	-0.48	-67.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)(F)F)C=C1	REAL250004955327	0	30	0.0	-68.32	284.09	-0.15	-68.47
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(Cl)=C1	REAL250004955328	0	27	0.0	-71.97	262.14	-0.64	-72.61
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004955329	0	30	0.0	-72.46	284.44	-0.14	-72.60
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955330	0	31	0.0	-71.88	274.81	-1.84	-73.72
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C=C1Cl	REAL250004955331	0	27	0.0	-68.16	274.65	-0.17	-68.33
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)C(Cl)=C1	REAL250004955332	0	27	0.0	-68.63	277.28	-0.18	-68.81
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)C1)C2	REAL250004955333	0	41	0.0	-71.32	309.96	0.65	-70.67
CC(=O)NC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955334	0	34	0.0	-80.77	301.69	-2.25	-83.02
CCCCCCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955335	0	44	0.0	-68.53	358.26	1.90	-66.63
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1	REAL250004955336	0	33	0.0	-68.56	289.17	0.24	-68.32
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CNC2=CC=CC=C12	REAL250004955337	0	34	0.0	-73.28	299.69	-0.51	-73.79
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2S1	REAL250004955338	0	30	0.0	-72.75	283.59	0.19	-72.56
CC(=O)NCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955339	0	37	0.0	-75.10	327.60	-2.13	-77.23
CC(=O)NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955340	0	37	0.0	-74.71	323.86	-1.67	-76.38
CC1=CC2=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN2C=C1	REAL250004955341	0	33	0.0	-77.46	295.40	-0.17	-77.63
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955342	0	34	0.0	-74.93	300.47	-1.43	-76.36
CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=CC=C21	REAL250004955343	0	34	0.0	-81.25	299.53	0.45	-80.80
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)S1	REAL250004955344	0	30	0.0	-70.88	275.37	-0.77	-71.65
NC(=O)NCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955345	0	35	0.0	-76.54	304.50	-6.44	-82.98
CC(OC1=CC=CC=C1F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955346	0	34	0.0	-78.39	300.56	-0.11	-78.50
CC(OC1=CC=CC(F)=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955347	0	34	0.0	-71.42	300.74	-0.11	-71.53
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955348	0	33	0.0	-67.59	287.29	-4.21	-71.80
CC(NC(=O)C1CCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955349	0	40	0.0	-66.90	330.35	-2.32	-69.22
CC(NC(=O)C1=COC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955350	0	34	0.0	-69.54	306.07	-3.94	-73.48
CCC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004955351	0	40	0.0	-72.19	325.73	-1.42	-73.61
CC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1C	REAL250004955352	0	37	0.0	-87.85	320.23	-1.36	-89.21
CCC(=O)N1CCCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955353	0	40	0.0	-80.93	320.29	-0.41	-81.34
CS(=O)(=O)NCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955354	0	31	0.0	-73.03	286.31	-7.42	-80.45
CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])S(C)(=O)=O	REAL250004955355	0	31	0.0	-66.12	282.14	-6.06	-72.18
CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)C1CC1	REAL250004955356	0	34	0.0	-76.05	295.65	-1.95	-78.00
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955357	0	34	0.0	-78.41	298.66	-3.29	-81.70
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCOCC1	REAL250004955358	0	34	0.0	-67.34	278.68	-2.71	-70.05
CC1=NC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)S1	REAL250004955359	0	32	0.0	-72.70	294.03	-2.16	-74.86
CN1N=NC2=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C21	REAL250004955360	0	32	0.0	-77.48	289.34	-2.69	-80.17
CC(=CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955361	0	34	0.0	-68.90	297.73	0.70	-68.20
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=CC=C21	REAL250004955362	0	37	0.0	-69.97	301.79	1.64	-68.33
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CS2)S1	REAL250004955363	0	27	0.0	-71.93	273.76	-0.72	-72.65
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955364	0	36	0.0	-72.47	305.56	0.77	-71.70
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1	REAL250004955365	0	33	0.0	-74.15	291.49	1.12	-73.03
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OC(F)F)=C1	REAL250004955366	0	31	0.0	-74.36	284.63	-1.57	-75.93
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955367	0	31	0.0	-76.13	274.88	-1.85	-77.98
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955368	0	34	0.0	-69.75	297.28	-1.27	-71.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCOC2=C1	REAL250004955369	0	30	0.0	-73.26	271.43	-2.47	-75.73
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(Br)O1	REAL250004955370	0	24	0.0	-67.99	249.52	-2.52	-70.51
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955371	0	28	0.0	-69.03	266.21	-0.75	-69.78
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=C(F)C=CC=C1Cl	REAL250004955372	0	30	0.0	-70.59	287.14	-0.11	-70.70
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=CC(Cl)=C1	REAL250004955373	0	27	0.0	-66.75	278.86	-0.14	-66.89
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1OC	REAL250004955374	0	35	0.0	-77.16	303.79	-0.99	-78.15
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(OC)=C1	REAL250004955375	0	35	0.0	-76.99	302.10	-1.44	-78.43
COC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(OC)=C1	REAL250004955376	0	35	0.0	-74.64	304.34	-2.53	-77.17
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955377	0	35	0.0	-75.15	297.89	-0.74	-75.89
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955378	0	33	0.0	-71.28	282.84	0.14	-71.14
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(C)=C1	REAL250004955379	0	33	0.0	-73.89	288.21	0.17	-73.72
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955380	0	34	0.0	-72.38	296.66	-0.90	-73.28
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955381	0	34	0.0	-77.43	294.58	0.17	-77.26
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1[N+](=O)[O-]	REAL250004955382	0	32	0.0	-67.24	289.55	0.03	-67.21
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1F	REAL250004955383	0	27	0.0	-72.63	256.35	-1.02	-73.65
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004955384	0	33	0.0	-71.43	278.28	0.01	-71.42
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1OC	REAL250004955385	0	35	0.0	-74.35	304.02	-1.93	-76.28
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955386	0	33	0.0	-72.79	288.28	0.29	-72.50
CCCCC(CC)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955387	0	38	0.0	-67.81	305.29	0.57	-67.24
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004955388	0	33	0.0	-71.15	282.83	0.15	-71.00
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955389	0	30	0.0	-72.10	279.90	-0.64	-72.74
COC1=CC=C(C)C=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955390	0	37	0.0	-72.87	317.50	-0.54	-73.41
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1F	REAL250004955391	0	34	0.0	-70.41	303.51	-1.19	-71.60
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955392	0	34	0.0	-77.41	294.12	-0.08	-77.49
CC(C)CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955393	0	42	0.0	-68.63	348.98	2.12	-66.51
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)C1	REAL250004955394	0	33	0.0	-70.72	289.56	-4.96	-75.68
COCCN1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1=O	REAL250004955395	0	38	0.0	-68.99	325.54	-3.57	-72.56
CC(C)(C)N1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1=O	REAL250004955396	0	40	0.0	-66.92	324.22	-1.59	-68.51
CC(C)CN1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1=O	REAL250004955397	0	40	0.0	-66.80	328.87	-1.34	-68.14
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCNC(=O)C1CC1	REAL250004955398	0	37	0.0	-70.29	320.88	-2.85	-73.14
CCCOC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955399	0	37	0.0	-75.48	318.23	-0.12	-75.60
CCCCSCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955400	0	33	0.0	-69.90	295.29	-0.65	-70.55
CCC(=O)NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955401	0	37	0.0	-87.28	321.81	-1.43	-88.71
[NH3+]CCS(=O)(=O)[N-]C(=O)CCN1C=CC=CC1=O	REAL250004955402	0	33	0.0	-76.90	292.98	-1.49	-78.39
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CN=CO2)C=C1	REAL250004955403	0	33	0.0	-74.22	299.69	-2.74	-76.96
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1=CC=CC=C1	REAL250004955404	0	34	0.0	-76.60	301.17	0.55	-76.05
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1F	REAL250004955405	0	30	0.0	-71.89	273.20	-0.53	-72.42
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955406	0	34	0.0	-73.16	296.77	-0.06	-73.22
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=CC=C21	REAL250004955407	0	33	0.0	-75.34	286.86	1.06	-74.28
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004955408	0	33	0.0	-74.12	283.77	0.05	-74.07
CC(C)(C)C1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955409	0	45	0.0	-66.88	332.22	0.80	-66.08
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C1[N+](=O)[O-]	REAL250004955410	0	32	0.0	-72.00	283.64	-0.02	-72.02
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CC2CCC1C2	REAL250004955411	0	37	0.0	-69.09	292.62	-0.01	-69.10
CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955412	0	36	0.0	-69.47	304.27	0.63	-68.84
[NH3+]CCS(=O)(=O)[N-]C(=O)CSC1=CC=NC=C1	REAL250004955413	0	30	0.0	-69.18	281.43	-1.87	-71.05
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955414	0	34	0.0	-74.01	294.33	-0.17	-74.18
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955415	0	34	0.0	-71.24	297.28	-1.27	-72.51
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCCCC1	REAL250004955416	0	39	0.0	-68.28	309.96	0.41	-67.87
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2OC1	REAL250004955417	0	33	0.0	-72.23	291.17	-0.65	-72.88
[NH3+]CCS(=O)(=O)[N-]C(=O)CCN1C(=O)CCC1=O	REAL250004955418	0	33	0.0	-78.07	294.52	-3.11	-81.18
CC1=CC2=CC=CC=C2N1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955419	0	37	0.0	-72.77	320.02	1.35	-71.42
CC(=O)N1CCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004955420	0	37	0.0	-72.82	305.43	-2.20	-75.02
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955421	0	33	0.0	-68.56	294.36	-3.49	-72.05
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC(Br)=C1	REAL250004955422	0	24	0.0	-70.99	249.83	-2.52	-73.51
[NH3+]CCS(=O)(=O)[N-]C(=O)CCSC1=CC=CC=C1	REAL250004955423	0	34	0.0	-67.77	307.97	0.70	-67.07
COC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955424	0	35	0.0	-72.81	306.19	-1.49	-74.30
COC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955425	0	35	0.0	-78.16	305.94	-1.02	-79.18
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004955426	0	37	0.0	-73.68	315.10	0.44	-73.24
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955427	0	29	0.0	-72.01	281.14	-1.60	-73.61
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1F	REAL250004955428	0	30	0.0	-69.26	272.10	-0.44	-69.70
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C2=CC=CC=C2)=NN1	REAL250004955429	0	34	0.0	-69.72	306.20	-1.28	-71.00
COC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1C	REAL250004955430	0	34	0.0	-73.61	294.93	-1.12	-74.73
CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955431	0	39	0.0	-72.38	331.28	1.85	-70.53
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCC1	REAL250004955432	0	37	0.0	-70.20	305.15	1.51	-68.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C2C1	REAL250004955433	0	35	0.0	-67.93	298.67	-0.73	-68.66
[NH3+]CCS(=O)(=O)[N-]C(=O)CCN1CCSC1=O	REAL250004955434	0	32	0.0	-74.74	292.69	-2.83	-77.57
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)C=CO1	REAL250004955435	0	34	0.0	-73.88	303.63	0.34	-73.54
CCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=CC=C21	REAL250004955436	0	37	0.0	-80.85	321.52	1.37	-79.48
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCCO2	REAL250004955437	0	33	0.0	-77.96	287.63	-1.03	-78.99
CN1C(=O)C=CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=O	REAL250004955438	0	33	0.0	-74.98	295.51	-2.53	-77.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2=CC=CC=C2)OC=N1	REAL250004955439	0	33	0.0	-74.59	299.11	-3.00	-77.59
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1C(C)(C)C	REAL250004955440	0	39	0.0	-71.72	318.18	-1.23	-72.95
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=C2OCCC2=C1	REAL250004955441	0	38	0.0	-68.99	325.07	0.07	-68.92
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955442	0	34	0.0	-72.38	301.26	-4.90	-77.28
COCCSCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955443	0	31	0.0	-69.02	285.97	-3.15	-72.17
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1	REAL250004955444	0	31	0.0	-84.50	279.91	-4.36	-88.86
CN1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1=O	REAL250004955445	0	34	0.0	-68.83	286.48	-3.01	-71.84
C=CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955446	0	35	0.0	-71.25	309.57	-0.32	-71.57
C=CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955447	0	35	0.0	-77.86	307.49	0.75	-77.11
CC1=CC=C(OCCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955448	0	37	0.0	-68.14	319.05	-0.26	-68.40
N#CC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955449	0	32	0.0	-71.65	297.52	-0.37	-72.02
CCC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955450	0	37	0.0	-72.78	319.58	0.67	-72.11
CCC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955451	0	37	0.0	-73.19	318.40	0.69	-72.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2C=CC=CC2=N1	REAL250004955452	0	30	0.0	-78.12	274.14	-0.83	-78.95
CC1=NC2=CC=CC=C2C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955453	0	35	0.0	-73.07	303.11	-0.24	-73.31
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CNC2=CC=CC=C12	REAL250004955454	0	37	0.0	-71.74	321.09	0.30	-71.44
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CC=C1	REAL250004955455	0	37	0.0	-71.22	319.15	-0.17	-71.39
CC1=CC=C(C(=O)CCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955456	0	38	0.0	-68.37	330.80	0.74	-67.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(Cl)S1	REAL250004955457	0	24	0.0	-68.05	253.60	-1.60	-69.65
CC(C)OC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955458	0	37	0.0	-72.37	314.56	-0.28	-72.65
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2O1	REAL250004955459	0	30	0.0	-72.74	274.88	-0.86	-73.60
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCCC2=C1	REAL250004955460	0	37	0.0	-73.92	308.11	1.34	-72.58
CCCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955461	0	37	0.0	-71.19	318.16	-0.10	-71.29
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955462	0	36	0.0	-67.59	302.62	0.65	-66.94
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCC1CCCCC1	REAL250004955463	0	42	0.0	-68.17	331.46	1.18	-66.99
CCC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955464	0	37	0.0	-74.25	309.45	0.43	-73.82
CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1[N+](=O)[O-]	REAL250004955465	0	32	0.0	-84.76	292.32	1.26	-83.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC(F)F)C=C1	REAL250004955466	0	31	0.0	-72.39	284.56	-1.55	-73.94
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1=CC=C2CCCC2=C1	REAL250004955467	0	38	0.0	-73.79	322.25	1.14	-72.65
COC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955468	0	31	0.0	-73.31	289.45	-0.24	-73.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)S1	REAL250004955469	0	34	0.0	-72.99	300.20	0.40	-72.59
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC2)S1	REAL250004955470	0	31	0.0	-73.26	282.47	-0.20	-73.46
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955471	0	33	0.0	-69.65	300.15	-0.48	-70.13
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955472	0	37	0.0	-69.44	319.14	-0.34	-69.78
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CS1	REAL250004955473	0	31	0.0	-71.75	282.20	-0.16	-71.91
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2CCCC(C1)C2=O	REAL250004955474	0	39	0.0	-71.59	306.97	-0.52	-72.11
CCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955475	0	39	0.0	-69.37	325.77	1.41	-67.96
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC(=O)N1CCOCC1	REAL250004955476	0	38	0.0	-68.41	317.75	-3.64	-72.05
NC(=O)NC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955477	0	33	0.0	-81.09	294.61	-5.07	-86.16
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004955478	0	33	1.0	-114.54	286.21	-3.11	-117.65
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955479	0	35	0.0	-66.40	303.86	-2.72	-69.12
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004955480	0	36	0.0	-69.13	304.09	-2.39	-71.52
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004955480	1	37	1.0	-73.53	306.36	-1.05	-74.58
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955481	0	38	1.0	-76.49	297.40	-2.31	-78.80
N[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955482	0	32	0.0	-68.44	280.10	-3.51	-71.95
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004955483	0	39	1.0	-76.22	322.16	-1.58	-77.80
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955484	0	38	1.0	-103.60	313.20	-3.06	-106.66
[NH3+]CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004955485	0	36	1.0	-74.24	300.96	-2.33	-76.57
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004955486	0	33	1.0	-103.34	286.22	-3.12	-106.46
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1N	REAL250004955487	0	32	0.0	-74.44	278.25	-2.51	-76.95
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1N	REAL250004955488	0	32	0.0	-75.23	278.15	-2.50	-77.73
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955489	0	32	0.0	-70.27	282.87	-2.69	-72.96
NC1=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1	REAL250004955490	0	32	0.0	-70.53	282.87	-2.70	-73.23
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004955491	0	33	0.0	-74.73	285.36	-1.95	-76.68
CC1=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)O1	REAL250004955492	0	33	0.0	-74.21	293.14	-1.00	-75.21
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955493	0	33	0.0	-72.93	294.64	-0.74	-73.67
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)CCC2=C1	REAL250004955494	0	35	0.0	-72.48	305.15	-1.95	-74.43
CC1=CC=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955495	0	32	0.0	-65.79	289.61	0.13	-65.66
CC(=O)NCCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955496	0	39	0.0	-73.26	332.77	-2.86	-76.12
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955497	0	28	0.0	-73.16	266.24	-0.76	-73.92
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC(=O)C1=CC=CC=C1	REAL250004955498	0	35	0.0	-68.38	309.41	0.06	-68.32
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC1	REAL250004955499	0	34	0.0	-70.49	288.91	1.27	-69.22
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCCC1	REAL250004955500	0	40	0.0	-69.94	322.63	1.84	-68.10
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1Cl	REAL250004955501	0	30	0.0	-69.13	281.69	-0.14	-69.27
CCC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955502	0	37	0.0	-73.34	319.59	0.67	-72.67
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955503	0	34	0.0	-73.11	298.10	-0.10	-73.21
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004955504	0	37	1.0	-92.32	295.12	-2.09	-94.41
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004955505	0	35	1.0	-91.65	281.70	-5.56	-97.21
[NH3+]CCS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004955506	0	32	0.0	-67.07	280.67	-2.27	-69.34
COC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC[NH2+]CC1	REAL250004955507	0	37	1.0	-80.93	287.18	-4.64	-85.57
NC1=CC2=CC=CC=C2C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955508	0	35	0.0	-69.49	301.14	-0.73	-70.22
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955509	0	32	0.0	-69.15	286.86	-4.52	-73.67
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955509	1	33	1.0	-80.94	289.95	-4.19	-85.13
N[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955510	0	32	0.0	-68.42	280.12	-3.52	-71.94
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955511	0	32	0.0	-66.15	288.82	-4.50	-70.65
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955511	1	33	1.0	-80.91	289.95	-4.19	-85.10
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004955512	0	39	1.0	-98.64	308.22	-2.01	-100.65
[NH3+]CCS(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004955513	0	36	0.0	-71.33	299.89	-2.05	-73.38
[NH3+]CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004955513	1	37	1.0	-74.76	300.50	-0.49	-75.25
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955514	0	35	0.0	-66.38	303.86	-2.72	-69.10
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004955515	0	39	1.0	-99.45	308.38	-1.98	-101.43
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004955516	0	37	1.0	-100.92	302.51	-3.07	-103.99
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955517	0	32	0.0	-70.46	280.11	-3.51	-73.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004955518	0	36	1.0	-94.40	302.23	-2.70	-97.10
NC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955519	0	29	0.0	-73.11	273.00	-2.81	-75.92
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004955520	0	39	1.0	-98.06	323.28	-1.62	-99.68
NC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1F	REAL250004955521	0	29	0.0	-69.77	265.92	-3.17	-72.94
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL250004955522	0	33	1.0	-82.34	284.22	-3.17	-85.51
CN1C=C([N+](=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955523	0	30	0.0	-76.33	279.64	-0.56	-76.89
CN1C(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1[N+](=O)[O-]	REAL250004955524	0	30	0.0	-66.18	275.19	0.15	-66.03
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004955525	0	31	0.0	-73.15	283.40	-3.36	-76.51
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955526	0	28	0.0	-73.52	266.54	-0.77	-74.29
CC(C)=CC1C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1(C)C	REAL250004955527	0	40	0.0	-68.76	329.24	0.90	-67.86
CC(=O)NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCC1	REAL250004955528	0	40	0.0	-74.08	325.51	-2.16	-76.24
COC1=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1C	REAL250004955529	0	37	0.0	-70.42	317.36	-0.52	-70.94
CC(C)C1=CC=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955530	0	42	0.0	-68.01	349.40	2.17	-65.84
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955531	0	37	0.0	-69.72	318.69	-0.46	-70.18
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955532	0	36	0.0	-68.64	310.59	0.91	-67.73
CCCCC1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955533	0	45	0.0	-68.64	352.00	1.79	-66.85
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC(F)=C1	REAL250004955534	0	27	0.0	-66.73	258.22	-1.01	-67.74
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955535	0	34	0.0	-72.59	296.09	-1.21	-73.80
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1[N+](=O)[O-]	REAL250004955536	0	32	0.0	-76.64	289.55	0.03	-76.61
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955537	0	37	0.0	-68.67	318.68	-0.46	-69.13
CC1=CC=C(OC(C)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955538	0	37	0.0	-73.78	315.74	0.50	-73.28
CC1=CC=CC(OC(C)C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955539	0	37	0.0	-74.25	315.74	0.50	-73.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004955540	0	32	0.0	-76.57	293.55	-0.96	-77.53
COC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955541	0	37	0.0	-72.09	317.50	-0.40	-72.49
CC1=CC=C2C(CC(=O)[N-]S(=O)(=O)CC[NH3+])=COC2=C1	REAL250004955542	0	36	0.0	-72.78	317.07	0.47	-72.31
CSC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955543	0	31	0.0	-73.81	281.12	-0.19	-74.00
[NH3+]CCS(=O)(=O)[N-]C(=O)CCNC(=O)C1=CC=CO1	REAL250004955544	0	34	0.0	-75.38	308.49	-4.10	-79.48
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004955545	0	34	1.0	-73.14	277.32	-4.84	-77.98
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004955545	1	33	0.0	-70.27	276.76	-5.94	-76.21
NC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955546	0	25	0.0	-73.05	246.79	-5.12	-78.17
NCC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004955547	0	28	0.0	-73.79	269.00	-6.63	-80.42
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004955547	1	29	1.0	-111.96	272.46	-6.23	-118.19
[NH3+]CCS(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004955548	0	28	0.0	-68.38	264.84	-4.93	-73.31
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2=CC=CC=C2C1	REAL250004955549	0	36	0.0	-69.63	304.78	-2.41	-72.04
COC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955550	0	36	0.0	-73.37	306.74	-3.90	-77.27
CS(=O)(=O)CC[C@H](N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955551	0	34	0.0	-76.05	307.72	-8.19	-84.24
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004955552	0	39	1.0	-76.19	322.19	-1.59	-77.78
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(N)=N1	REAL250004955553	0	28	0.0	-71.79	263.86	-4.55	-76.34
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955554	0	36	1.0	-76.33	307.54	-3.35	-79.68
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(Cl)=C1	REAL250004955555	0	29	0.0	-73.29	272.88	-2.80	-76.09
C=CCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC[NH2+]1	REAL250004955556	0	37	1.0	-80.31	298.12	-1.64	-81.95
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC(Cl)=C1	REAL250004955557	0	32	0.0	-65.04	296.85	-3.01	-68.05
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004955558	0	42	1.0	-82.94	308.39	-2.70	-85.64
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004955559	0	33	0.0	-77.98	283.54	-6.04	-84.02
CCOC1CC(N)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1(C)C	REAL250004955560	0	42	0.0	-66.20	333.54	-3.63	-69.83
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(O)=C1	REAL250004955561	0	30	0.0	-75.78	269.12	-4.89	-80.67
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004955562	0	36	0.0	-73.17	297.80	-1.24	-74.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004955563	0	37	1.0	-87.85	300.42	-0.81	-88.66
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955564	0	35	1.0	-93.70	281.26	-5.86	-99.56
[NH3+]CCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004955565	0	37	1.0	-76.15	305.15	-3.69	-79.84
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955566	0	39	1.0	-91.58	318.99	-6.33	-97.91
[NH3+]CCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004955567	0	39	1.0	-76.21	322.16	-1.58	-77.79
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955568	0	29	0.0	-65.70	261.55	-2.92	-68.62
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C([NH3+])C1=CC=CC=C1	REAL250004955569	0	39	1.0	-71.27	311.38	-1.80	-73.07
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004955570	0	37	1.0	-104.99	306.36	-1.07	-106.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004955571	0	37	1.0	-96.08	300.75	-1.13	-97.21
NC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955572	0	41	0.0	-65.72	324.44	-2.54	-68.26
[NH3+]CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004955572	1	42	1.0	-77.84	325.50	-2.27	-80.11
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955573	0	35	0.0	-68.10	292.97	-2.49	-70.59
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955574	0	35	0.0	-68.69	301.52	-2.83	-71.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NOC2(C1)CCC[NH2+]C2	REAL250004955575	0	38	1.0	-97.86	312.62	-3.86	-101.72
NC1=NC=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955576	0	31	0.0	-69.02	289.23	-3.58	-72.60
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004955577	0	33	1.0	-105.16	277.37	-3.34	-108.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004955578	0	37	1.0	-82.72	302.25	-1.77	-84.49
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004955579	0	31	1.0	-100.75	276.55	-5.91	-106.66
NCC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955579	1	30	0.0	-68.03	273.09	-6.31	-74.34
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955580	0	32	0.0	-72.04	276.49	-2.66	-74.70
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=C2)C=C1	REAL250004955581	0	34	0.0	-72.48	301.20	1.25	-71.23
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)C=C1	REAL250004955582	0	33	0.0	-66.28	305.91	0.76	-65.52
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(Cl)=C1	REAL250004955583	0	33	0.0	-67.34	305.91	0.75	-66.59
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CSC2=CC=CC=C12	REAL250004955584	0	30	0.0	-74.30	279.61	0.09	-74.21
CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004955585	0	39	0.0	-68.37	325.92	1.38	-66.99
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955586	0	30	0.0	-67.41	267.85	-0.46	-67.87
CC1=NN(C)C(C)=C1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955587	0	39	0.0	-71.18	330.04	-1.03	-72.21
CC1=NN(C)C(C)=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955588	0	36	0.0	-73.54	309.67	-1.78	-75.32
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1Cl	REAL250004955589	0	33	0.0	-69.44	301.86	0.61	-68.83
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC(F)F	REAL250004955590	0	31	0.0	-75.30	282.48	-0.48	-75.78
[NH3+]CCS(=O)(=O)[N-]C(=O)CSC1=CC=C(F)C=C1	REAL250004955591	0	31	0.0	-67.94	292.70	-0.02	-67.96
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CSC2=C1CCCC2	REAL250004955592	0	34	0.0	-72.39	296.18	0.31	-72.08
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CS1	REAL250004955593	0	33	0.0	-69.47	300.90	0.11	-69.36
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955594	0	41	1.0	-72.26	315.58	-1.74	-74.00
CNC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CN(C)N=C1	REAL250004955595	0	35	0.0	-73.69	306.95	-4.93	-78.62
C[NH2+]C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CN(C)N=C1	REAL250004955595	1	36	1.0	-79.51	306.11	-3.70	-83.21
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955596	0	37	1.0	-87.99	302.04	-4.44	-92.43
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955597	0	37	0.0	-68.66	299.00	-3.82	-72.48
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955597	1	38	1.0	-77.29	302.10	-3.50	-80.79
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955598	0	33	0.0	-72.14	292.41	-5.55	-77.69
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CSC=N1	REAL250004955599	0	28	0.0	-73.90	267.75	-6.60	-80.50
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004955600	0	34	1.0	-97.72	280.24	-4.15	-101.87
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004955601	0	32	1.0	-111.47	285.77	-6.72	-118.19
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004955602	0	37	1.0	-71.59	307.80	-1.18	-72.77
COC1=CC=CC(C(N)C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955603	0	36	0.0	-68.14	309.61	-4.23	-72.37
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1F	REAL250004955604	0	32	0.0	-66.76	291.51	-3.37	-70.13
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])C[NH2+]CCO1	REAL250004955605	0	34	1.0	-76.26	274.36	-4.96	-81.22
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004955606	0	33	0.0	-71.25	284.81	-2.27	-73.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004955607	0	34	1.0	-107.96	289.30	-1.84	-109.80
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CC[NH2+]C2)S1	REAL250004955608	0	34	1.0	-106.44	298.41	-1.97	-108.41
NC1=C(Cl)C(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1	REAL250004955609	0	32	0.0	-70.00	294.76	-2.20	-72.20
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC[NH2+]C1	REAL250004955610	0	40	1.0	-86.50	320.61	-0.69	-87.19
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955611	0	38	1.0	-73.00	292.86	-3.58	-76.58
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955612	0	32	0.0	-68.98	279.48	-2.60	-71.58
[NH3+]CCS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004955613	0	40	1.0	-92.07	323.83	-2.37	-94.44
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004955614	0	33	0.0	-75.37	285.38	-1.97	-77.34
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004955615	0	33	1.0	-74.04	277.72	-3.08	-77.12
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004955616	0	32	1.0	-97.71	281.55	-4.95	-102.66
NCC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=N1	REAL250004955616	1	31	0.0	-71.00	278.09	-5.36	-76.36
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1(C(F)(F)F)CC1	REAL250004955617	0	32	0.0	-70.37	282.92	-4.34	-74.71
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004955618	0	35	1.0	-110.77	307.27	-5.95	-116.72
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955619	0	36	1.0	-114.62	303.89	-2.38	-117.00
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004955620	0	33	0.0	-73.15	283.32	-2.02	-75.17
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004955621	0	31	0.0	-75.37	276.36	-4.32	-79.69
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955622	0	32	0.0	-74.12	280.39	-2.36	-76.48
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955623	0	37	0.0	-65.82	304.65	-3.67	-69.49
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955623	1	38	1.0	-78.16	305.78	-3.36	-81.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004955624	0	37	1.0	-89.39	284.58	-2.60	-91.99
CC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955625	0	30	0.0	-70.92	287.62	-2.58	-73.50
CC1=CC(C)=NN1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955626	0	36	0.0	-69.47	312.72	-1.51	-70.98
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(=O)NC2=CC=CC=C21	REAL250004955627	0	35	0.0	-72.23	304.42	-2.23	-74.46
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=CC=CN=C21	REAL250004955628	0	35	0.0	-76.74	307.79	-0.04	-76.78
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2S1	REAL250004955629	0	32	0.0	-70.28	290.73	0.28	-70.00
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2NC1=O	REAL250004955630	0	33	0.0	-75.67	295.12	-1.76	-77.43
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC(=O)C2)C=C1	REAL250004955631	0	36	0.0	-75.14	313.86	0.54	-74.60
COC1=C(Cl)C=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955632	0	31	0.0	-73.24	290.61	-0.17	-73.41
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955633	0	38	1.0	-72.95	292.86	-3.59	-76.54
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC1=CC=CC=C1	REAL250004955634	0	42	1.0	-77.96	344.21	-0.79	-78.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC1=CC=CC=C1	REAL250004955635	0	42	1.0	-77.95	344.21	-0.79	-78.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)C1CC1	REAL250004955636	0	40	0.0	-67.86	329.11	2.69	-65.17
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC2CC2C1	REAL250004955637	0	37	0.0	-68.13	295.36	0.28	-67.85
CC(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])N1CCCC1=O	REAL250004955638	0	40	0.0	-79.63	322.88	0.69	-78.94
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CSC(C2CC2)=N1	REAL250004955639	0	30	0.0	-73.66	282.91	-2.10	-75.76
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=CC=CC=C2)N1	REAL250004955640	0	35	0.0	-72.90	309.93	0.00	-72.90
CC(C)CC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004955641	0	35	0.0	-72.74	314.18	-1.39	-74.13
CC(C)CC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955642	0	35	0.0	-70.26	313.19	-1.35	-71.61
CC(C)OCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955643	0	36	0.0	-70.35	305.06	-2.00	-72.35
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955644	0	30	0.0	-70.05	277.31	-6.09	-76.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C1COC2=CC=CC=C21	REAL250004955645	0	32	0.0	-69.93	279.60	-1.59	-71.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=CC=C12	REAL250004955646	0	30	0.0	-76.52	273.51	-0.91	-77.43
CN1N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C1CC1	REAL250004955647	0	34	0.0	-71.22	293.39	-1.63	-72.85
CC(OCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955648	0	37	0.0	-73.94	322.24	0.47	-73.47
[NH3+]CCS(=O)(=O)[N-]C(=O)COCCC1=CC=CC=C1	REAL250004955649	0	37	0.0	-72.04	323.75	0.50	-71.54
CN1N=C(C2CC2)N=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955650	0	36	0.0	-74.76	317.22	-1.09	-75.85
C=CCOCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955651	0	34	0.0	-70.44	297.70	-2.17	-72.61
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCOC1=CC=CN=C1	REAL250004955652	0	36	0.0	-71.33	314.03	-1.95	-73.28
CC1CCC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004955653	0	37	0.0	-69.83	307.14	-1.72	-71.55
CCCCCCCCC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955654	0	47	0.0	-68.89	375.41	2.42	-66.47
CC(=O)N(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955655	0	37	0.0	-71.80	314.20	-0.60	-72.40
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)C=C1	REAL250004955656	0	34	0.0	-72.47	294.59	0.96	-71.51
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955657	0	37	0.0	-68.51	299.10	-0.13	-68.64
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955658	0	41	0.0	-63.37	298.70	0.12	-63.25
C=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955659	0	37	0.0	-67.04	317.11	1.23	-65.81
CCN(CC)C(=O)CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955660	0	39	0.0	-68.97	326.93	-1.36	-70.33
CC(C)C1CCC(C)CC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955661	0	45	0.0	-62.00	319.26	1.19	-60.81
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955662	0	36	0.0	-70.06	301.81	0.49	-69.57
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCC2=CC=CC=C21	REAL250004955663	0	40	0.0	-70.59	331.48	1.98	-68.61
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2C1	REAL250004955664	0	43	0.0	-69.24	331.74	1.32	-67.92
CCOC(=O)C(C)(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955665	0	38	0.0	-64.09	316.49	-0.82	-64.91
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=CC=C2O1	REAL250004955666	0	36	0.0	-75.46	317.93	0.63	-74.83
CCCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004955667	0	41	0.0	-67.57	320.59	0.91	-66.66
CCC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955668	0	39	0.0	-72.15	324.00	1.42	-70.73
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCC1CCCC1	REAL250004955669	0	39	0.0	-68.26	315.88	0.63	-67.63
CC1=CC=C(CC(C)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955670	0	39	0.0	-68.52	326.91	1.37	-67.15
CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N(C)C1=O	REAL250004955671	0	31	0.0	-74.65	277.04	-2.51	-77.16
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCC1	REAL250004955672	0	39	0.0	-71.25	323.43	-0.05	-71.30
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2CC2)=C1	REAL250004955673	0	34	0.0	-73.83	294.60	0.95	-72.88
CC(CCCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955674	0	42	0.0	-68.89	349.34	2.31	-66.58
CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1	REAL250004955675	0	36	0.0	-67.40	310.68	0.68	-66.72
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955676	0	33	0.0	-72.13	299.42	-0.07	-72.20
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004955677	0	34	0.0	-74.68	292.37	-2.68	-77.36
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004955678	0	39	0.0	-69.72	303.92	-0.12	-69.84
CC1=CC=CC=C1CC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955679	0	39	0.0	-68.54	321.59	1.18	-67.36
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955680	0	39	0.0	-69.06	303.91	-0.12	-69.18
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(CF)C=C1	REAL250004955681	0	30	0.0	-73.28	273.38	-0.33	-73.61
CC1=C2C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])OC2=CC=C1	REAL250004955682	0	33	0.0	-72.88	295.86	-0.22	-73.10
CC(=O)NC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004955683	0	39	0.0	-69.47	310.53	-2.94	-72.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2CCCCC21	REAL250004955684	0	43	0.0	-66.31	320.57	1.02	-65.29
CC1=CC=C(C2(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC2)C=C1	REAL250004955685	0	40	0.0	-70.39	326.80	2.18	-68.21
CC(C)(C)C12CC(C(=O)[N-]S(=O)(=O)CC[NH3+])(C1)C2	REAL250004955686	0	40	0.0	-70.95	328.68	0.82	-70.13
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004955687	0	35	0.0	-71.88	283.17	0.07	-71.81
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2=C(Cl)C=CC=C21	REAL250004955688	0	31	0.0	-70.04	289.77	0.49	-69.55
CCOCCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955689	0	39	0.0	-70.18	327.79	-1.18	-71.36
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCCC2	REAL250004955690	0	40	0.0	-69.48	314.16	0.65	-68.83
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC2=CC=CC=C21	REAL250004955691	0	37	0.0	-70.41	307.31	1.21	-69.20
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1	REAL250004955692	0	34	0.0	-71.83	306.31	-0.43	-72.26
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=CC=NC=C12	REAL250004955693	0	32	0.0	-70.65	287.55	-0.71	-71.36
CC1=NNC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C12	REAL250004955694	0	33	0.0	-76.74	291.79	-1.78	-78.52
CN(C)C1=CC=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955695	0	41	0.0	-69.49	340.72	0.64	-68.85
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)N1	REAL250004955696	0	36	0.0	-82.00	310.34	-2.51	-84.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CN=C1	REAL250004955697	0	29	0.0	-70.46	273.28	-1.64	-72.10
CC(C)N1C(=O)CC[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955698	0	37	0.0	-69.72	302.44	-2.14	-71.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCC1	REAL250004955699	0	30	0.0	-71.44	263.73	-1.25	-72.69
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2)=C1	REAL250004955700	0	33	0.0	-69.97	291.51	-0.60	-70.57
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=C1	REAL250004955701	0	31	0.0	-72.05	279.45	-1.92	-73.97
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004955702	0	33	0.0	-74.10	290.82	-2.93	-77.03
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCC1(F)F	REAL250004955703	0	33	0.0	-74.24	280.48	-0.91	-75.15
CN1N=CC2=C1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2	REAL250004955704	0	37	0.0	-69.40	309.85	-1.19	-70.59
CC(C)(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(F)F	REAL250004955705	0	32	0.0	-64.90	270.94	-1.58	-66.48
CN1N=NC2=C1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2	REAL250004955706	0	36	0.0	-68.86	303.90	-2.49	-71.35
CC1CC(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004955707	0	34	0.0	-74.25	279.31	-1.38	-75.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC(C(F)F)=C1	REAL250004955708	0	27	0.0	-75.07	263.19	-2.13	-77.20
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CN=C2)CCCC1	REAL250004955709	0	39	0.0	-68.47	317.68	-0.02	-68.49
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C(F)=C1	REAL250004955710	0	30	0.0	-76.34	284.77	-0.18	-76.52
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004955711	0	32	0.0	-86.98	281.85	-5.45	-92.43
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)SC=N1	REAL250004955712	0	30	0.0	-73.40	278.29	-2.09	-75.49
CCOC1CC2(CC2C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004955713	0	38	0.0	-70.24	320.84	-0.89	-71.13
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)N=CO1	REAL250004955714	0	30	0.0	-71.87	272.07	-4.32	-76.19
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC(F)C1	REAL250004955715	0	33	0.0	-70.29	276.30	-0.92	-71.21
CC(C)(C)N1C=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004955716	0	35	0.0	-80.90	304.02	-1.02	-81.92
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004955717	0	34	0.0	-80.57	287.57	-5.02	-85.59
[NH3+]CCS(=O)(=O)[N-]C(=O)CC(C1CCC1)C1CCC1	REAL250004955718	0	43	0.0	-66.61	332.50	1.54	-65.07
COC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955719	0	38	0.0	-75.50	327.80	0.01	-75.49
CC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955720	0	37	0.0	-69.90	312.57	1.06	-68.84
CCCN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955721	0	41	0.0	-73.86	339.73	0.98	-72.88
CC(C)CC(=O)NCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955722	0	39	0.0	-75.71	327.09	-3.06	-78.77
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(F)=C1F	REAL250004955723	0	33	0.0	-71.33	300.93	0.33	-71.00
CC1=NN(C)C(C)=C1C(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955724	0	39	0.0	-73.28	319.64	-1.50	-74.78
[NH3+]CCS(=O)(=O)[N-]C(=O)COCC1CCCO1	REAL250004955725	0	35	0.0	-76.90	299.42	-2.86	-79.76
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004955726	0	35	0.0	-75.49	301.90	-0.06	-75.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CN=N2)=C1	REAL250004955727	0	33	0.0	-85.24	297.80	-1.25	-86.49
CN1C=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004955728	0	32	0.0	-73.40	285.96	-3.29	-76.69
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955729	0	39	0.0	-69.59	301.95	-0.46	-70.05
CC(=O)NC(CCC(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955730	0	42	0.0	-77.92	341.07	-1.18	-79.10
CC(=O)NC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955731	0	37	0.0	-78.30	317.93	-1.64	-79.94
CC1(C)CCCCC1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955732	0	42	0.0	-68.16	314.33	0.30	-67.86
CSCCCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955733	0	39	0.0	-68.92	338.50	0.80	-68.12
CC(=CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CS1	REAL250004955734	0	31	0.0	-67.83	286.31	-0.25	-68.08
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955735	0	42	0.0	-67.87	321.59	0.57	-67.30
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCSCC1	REAL250004955736	0	34	0.0	-66.44	287.49	-0.64	-67.08
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCOCC1	REAL250004955737	0	37	0.0	-67.37	295.18	-2.26	-69.63
CC1=CC=C(CCCC(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955738	0	36	0.0	-69.85	322.79	0.91	-68.94
CSC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955739	0	30	0.0	-74.78	276.10	-2.13	-76.91
CC(C)C1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955740	0	32	0.0	-70.55	295.73	-2.00	-72.55
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2CCC1C2	REAL250004955741	0	37	0.0	-70.58	288.76	-0.40	-70.98
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(CCC2=CC=CC=C2)CC1	REAL250004955742	0	40	0.0	-71.03	341.86	2.24	-68.79
CCOCCOCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955743	0	37	0.0	-68.95	318.78	-3.28	-72.23
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCCC1	REAL250004955744	0	40	0.0	-72.45	315.59	0.06	-72.39
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC1CC1=CC=CC=C1	REAL250004955745	0	37	0.0	-71.58	320.97	1.69	-69.89
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CSCC(=O)N1	REAL250004955746	0	29	0.0	-67.64	267.48	-4.90	-72.54
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C(C)(C)C	REAL250004955747	0	41	0.0	-62.94	300.21	-0.49	-63.43
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955748	0	33	0.0	-68.36	287.91	-1.07	-69.43
C=CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCCCC1	REAL250004955749	0	40	0.0	-65.18	304.18	0.12	-65.06
CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)(C)C	REAL250004955750	0	41	0.0	-66.38	309.63	-0.23	-66.61
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC(F)(F)C1	REAL250004955751	0	30	0.0	-70.94	264.50	-1.59	-72.53
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=CS1	REAL250004955752	0	32	0.0	-72.08	288.93	-2.22	-74.30
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=CN=N2)C=C1	REAL250004955753	0	33	0.0	-77.34	298.76	-1.31	-78.65
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955754	0	30	0.0	-72.80	275.53	-4.18	-76.98
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955755	0	33	0.0	-71.68	289.97	-2.07	-73.75
CC1=NN(C(C)C)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955756	0	36	0.0	-74.48	308.11	-1.51	-75.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2)N=N1	REAL250004955757	0	30	0.0	-71.60	274.58	-3.42	-75.02
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955758	0	34	0.0	-74.46	289.77	-1.11	-75.57
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CN2C(=O)NN=C12	REAL250004955759	0	30	0.0	-70.57	277.00	-2.66	-73.23
CN1C(=O)CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=O	REAL250004955760	0	32	0.0	-73.88	290.56	-3.61	-77.49
CCCC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CO1	REAL250004955761	0	32	0.0	-71.56	287.62	-4.46	-76.02
CCOCCOCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955762	0	40	0.0	-73.17	340.27	-2.52	-75.69
CCOC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955763	0	40	0.0	-75.44	342.40	-1.51	-76.95
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1CCCCCC1	REAL250004955764	0	40	0.0	-71.95	316.44	-0.22	-72.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(OC2=CC=CC=C2)CC1	REAL250004955765	0	35	0.0	-68.93	303.81	-0.15	-69.08
CCC(CC1=CC=CC=C1C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955766	0	42	0.0	-67.83	337.36	2.46	-65.37
CC(=O)NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004955767	0	37	0.0	-72.46	314.06	-1.39	-73.85
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCOC2=CC=CC=C21	REAL250004955768	0	38	0.0	-71.30	309.69	0.13	-71.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)CC1	REAL250004955769	0	37	0.0	-67.54	313.31	0.45	-67.09
CC1=NC(C2CC2)=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955770	0	36	0.0	-70.59	306.42	-0.31	-70.90
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CC1(F)F	REAL250004955771	0	30	0.0	-69.50	272.92	-1.07	-70.57
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CC1(Cl)Cl	REAL250004955772	0	30	0.0	-67.84	292.32	-0.21	-68.05
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004955773	0	35	0.0	-73.99	304.15	-0.78	-74.77
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004955774	0	40	0.0	-71.27	334.11	2.00	-69.27
COC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955775	0	38	0.0	-71.27	325.19	0.10	-71.17
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004955776	0	33	0.0	-70.35	300.64	-2.77	-73.12
CC1=CC=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955777	0	37	0.0	-71.15	317.11	1.47	-69.68
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955778	0	37	0.0	-70.62	313.52	1.32	-69.30
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955779	0	33	0.0	-76.31	285.64	-1.75	-78.06
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955780	0	35	0.0	-68.69	284.12	-2.34	-71.03
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])[C@H]1C1=CC=CC=C1	REAL250004955781	0	40	0.0	-69.81	328.60	1.72	-68.09
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=CC=C1F	REAL250004955782	0	30	0.0	-75.18	282.09	-0.23	-75.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=N1	REAL250004955783	0	33	0.0	-70.92	290.25	-2.96	-73.88
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CSC=C1C(F)F	REAL250004955784	0	27	0.0	-77.60	264.39	-1.40	-79.00
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(C(F)F)=C1	REAL250004955785	0	30	0.0	-72.31	284.56	-0.19	-72.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1F	REAL250004955786	0	30	0.0	-78.30	280.20	-0.26	-78.56
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCCO1	REAL250004955787	0	40	0.0	-70.09	312.79	-0.58	-70.67
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCC1	REAL250004955788	0	34	0.0	-73.61	289.89	-0.67	-74.28
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CC=NC=C1	REAL250004955789	0	37	0.0	-69.85	315.97	-2.12	-71.97
CC(C)(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004955790	0	38	0.0	-72.11	317.74	-0.76	-72.87
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=CC=NC=C21	REAL250004955791	0	32	0.0	-70.31	288.29	-0.69	-71.00
CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1(F)Cl	REAL250004955792	0	30	0.0	-63.21	278.29	-1.03	-64.24
CSC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CO1	REAL250004955793	0	28	0.0	-74.12	272.59	-2.03	-76.15
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955794	0	39	0.0	-69.85	317.68	0.40	-69.45
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955795	0	32	0.0	-82.42	292.90	-5.23	-87.65
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2COCC2=C1	REAL250004955796	0	32	0.0	-72.93	281.39	-1.85	-74.78
CC1=CC=C2C(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CNC2=C1	REAL250004955797	0	37	0.0	-73.28	321.07	0.15	-73.13
CC1CCCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004955798	0	39	0.0	-67.75	301.42	0.07	-67.68
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCCC1	REAL250004955799	0	42	0.0	-67.19	322.47	0.79	-66.40
CCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955800	0	32	0.0	-70.78	291.99	-2.04	-72.82
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2C(=O)NN=C2C=C1	REAL250004955801	0	30	0.0	-73.95	277.65	-2.79	-76.74
CC1=NN=C2C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN12	REAL250004955802	0	32	0.0	-69.99	288.26	-0.03	-70.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=C1	REAL250004955803	0	29	0.0	-69.32	266.40	0.14	-69.18
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955804	0	28	0.0	-72.78	274.34	-5.34	-78.12
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2C=NN=C2)C=C1	REAL250004955805	0	33	0.0	-74.61	296.17	1.82	-72.79
CC1=C(C)C=C2OC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=C1	REAL250004955806	0	36	0.0	-72.40	313.86	0.36	-72.04
[NH3+]CCS(=O)(=O)[N-]C(=O)C12C3C(=O)C4C1C1CC4C3C12	REAL250004955807	0	36	0.0	-71.80	297.96	-0.14	-71.94
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)(C)C	REAL250004955808	0	39	0.0	-66.41	312.10	-2.53	-68.94
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CO1	REAL250004955809	0	33	0.0	-67.16	286.60	-1.10	-68.26
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OC(=O)NC2=C1	REAL250004955810	0	33	0.0	-69.31	299.57	-3.06	-72.37
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCO1	REAL250004955811	0	37	0.0	-68.20	297.78	-1.95	-70.15
CC1(Br)CC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955812	0	27	0.0	-68.22	256.03	-1.55	-69.77
CC1(C)COC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004955813	0	40	0.0	-69.47	326.41	-1.30	-70.77
COCCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1	REAL250004955814	0	37	0.0	-69.17	304.56	-2.16	-71.33
COCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1F	REAL250004955815	0	34	0.0	-70.77	304.14	-1.20	-71.97
CSC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1F	REAL250004955816	0	31	0.0	-69.47	291.33	-0.09	-69.56
CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCS(=O)(=O)N1	REAL250004955817	0	35	0.0	-75.50	299.03	-6.49	-81.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2CCCCC2)CC1	REAL250004955818	0	40	0.0	-69.15	315.76	1.06	-68.09
CC(C)(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC(F)(F)F	REAL250004955819	0	35	0.0	-66.29	289.29	-0.97	-67.26
[NH3+]CCS(=O)(=O)[N-]C(=O)COCC1=CC=CN=C1	REAL250004955820	0	33	0.0	-74.66	297.09	-2.07	-76.73
CN1N=NC2=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C21	REAL250004955821	0	32	0.0	-70.87	288.43	-2.56	-73.43
CC1=CC=CC=C1C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1	REAL250004955822	0	40	0.0	-69.57	324.03	1.37	-68.20
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC2=CC=C(F)C=C12	REAL250004955823	0	30	0.0	-76.84	279.93	-0.85	-77.69
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCC1	REAL250004955824	0	37	0.0	-72.51	296.56	-0.54	-73.05
COCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955825	0	33	0.0	-71.15	304.16	-3.76	-74.91
C=CCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCOCC1	REAL250004955826	0	38	0.0	-67.60	302.42	-1.49	-69.09
COC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)O1	REAL250004955827	0	33	0.0	-67.74	302.64	-1.68	-69.42
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1CC(C)C	REAL250004955828	0	39	0.0	-70.90	320.14	-1.09	-71.99
COCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955829	0	34	0.0	-70.45	305.00	-3.53	-73.98
CC1CCN2N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2C1	REAL250004955830	0	37	0.0	-72.51	309.63	-1.24	-73.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CCC1	REAL250004955831	0	37	0.0	-71.89	306.39	1.29	-70.60
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1OCC2=CC=CC=C21	REAL250004955832	0	35	0.0	-73.18	302.25	-0.57	-73.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)SC=C1	REAL250004955833	0	27	0.0	-76.17	264.38	-1.29	-77.46
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C(F)F)C=CS1	REAL250004955834	0	27	0.0	-76.05	264.35	-1.34	-77.39
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)O1	REAL250004955835	0	27	0.0	-70.46	262.44	-2.16	-72.62
CC1=CC(C)=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004955836	0	33	0.0	-69.57	298.28	-0.10	-69.67
CC(C)(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(F)(F)F	REAL250004955837	0	32	0.0	-61.36	275.91	-1.51	-62.87
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955838	0	34	0.0	-72.12	283.69	-3.05	-75.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)CC1	REAL250004955839	0	40	0.0	-68.78	320.63	1.05	-67.73
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(Cl)C=C21	REAL250004955840	0	31	0.0	-67.83	289.78	0.50	-67.33
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C2CC2)=N1	REAL250004955841	0	35	0.0	-67.95	304.37	-0.93	-68.88
CC1=NN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)N1C	REAL250004955842	0	33	0.0	-82.15	297.41	-2.24	-84.39
COC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C12	REAL250004955843	0	34	0.0	-79.10	298.40	-1.03	-80.13
COC1=CN2N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2C=C1	REAL250004955844	0	34	0.0	-73.36	301.67	-2.24	-75.60
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCC1	REAL250004955845	0	42	0.0	-67.51	318.35	0.63	-66.88
CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C(C)(C)C)=N1	REAL250004955846	0	39	0.0	-70.63	318.96	-1.17	-71.80
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=C1F	REAL250004955847	0	30	0.0	-74.29	284.09	-0.17	-74.46
CCOCCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCC1	REAL250004955848	0	43	0.0	-69.38	340.05	0.14	-69.24
CN1N=CC2=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN=C21	REAL250004955849	0	32	0.0	-70.05	289.87	-2.01	-72.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C(F)F)N=C1	REAL250004955850	0	27	0.0	-70.73	262.39	-3.32	-74.05
CC(C)CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955851	0	36	0.0	-70.70	308.18	-1.01	-71.71
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2C=NN(C)C2=N1	REAL250004955852	0	35	0.0	-73.33	308.95	-1.52	-74.85
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004955853	0	35	0.0	-69.52	281.05	-0.29	-69.81
CCN1C=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004955854	0	33	0.0	-77.25	291.34	-1.94	-79.19
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2C(C1)C2(F)F	REAL250004955855	0	34	0.0	-71.15	286.53	-0.27	-71.42
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955856	0	33	0.0	-70.78	287.55	-1.12	-71.90
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955857	0	33	0.0	-71.91	287.51	-1.13	-73.04
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955858	0	33	0.0	-72.80	289.18	-0.07	-72.87
CC(C)(C)N1N=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004955859	0	34	0.0	-73.99	300.81	-3.51	-77.50
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955860	0	33	0.0	-71.25	295.48	-3.24	-74.49
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCN12	REAL250004955861	0	31	0.0	-79.03	273.20	-1.75	-80.78
CN1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=CC=C21	REAL250004955862	0	39	0.0	-71.41	313.53	-0.32	-71.73
N#CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCOCC1	REAL250004955863	0	35	0.0	-71.32	292.03	-2.98	-74.30
[NH3+]CCS(=O)(=O)[N-]C(=O)CC12CCCCC1C2(F)F	REAL250004955864	0	37	0.0	-63.80	305.38	0.19	-63.61
CN1C=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC1=O	REAL250004955865	0	29	0.0	-80.84	266.52	-2.75	-83.59
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)O1	REAL250004955866	0	31	0.0	-74.69	283.22	-1.93	-76.62
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C2CCC2)CC1	REAL250004955867	0	43	0.0	-68.65	337.56	1.60	-67.05
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004955868	0	31	0.0	-65.56	280.03	-0.72	-66.28
CC1=C(C)N2N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2C=C1	REAL250004955869	0	36	0.0	-77.17	311.31	-0.34	-77.51
CCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCNC1=O	REAL250004955870	0	34	0.0	-66.70	278.74	-4.15	-70.85
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCNC1=O	REAL250004955871	0	40	0.0	-74.14	319.54	-3.62	-77.76
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955872	0	34	0.0	-74.00	278.22	-1.42	-75.42
CSC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)O1	REAL250004955873	0	31	0.0	-69.73	292.16	-1.24	-70.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CS1	REAL250004955874	0	28	0.0	-70.43	267.97	-0.98	-71.41
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955875	0	34	0.0	-71.25	299.11	0.62	-70.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004955876	0	31	0.0	-71.36	277.71	-0.05	-71.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1F	REAL250004955877	0	31	0.0	-74.95	283.22	-0.01	-74.96
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1Cl	REAL250004955878	0	31	0.0	-73.35	291.96	0.38	-72.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(F)=C1	REAL250004955879	0	31	0.0	-71.04	284.12	0.01	-71.03
COC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955880	0	35	0.0	-72.87	307.18	-0.76	-73.63
CC1=NOC(C)=C1C(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955881	0	35	0.0	-70.17	296.76	-1.44	-71.61
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004955882	0	35	0.0	-73.34	313.14	-1.77	-75.11
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=N2)=C1	REAL250004955883	0	34	0.0	-82.98	303.73	0.04	-82.94
CC1CC2=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C2O1	REAL250004955884	0	35	0.0	-72.37	302.27	-0.55	-72.92
CCC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955885	0	39	0.0	-69.43	327.60	1.39	-68.04
CC(C)C1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004955886	0	32	0.0	-73.35	294.19	-2.30	-75.65
CCSC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955887	0	33	0.0	-68.47	304.58	-0.84	-69.31
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCOC2=CC=CC=C21	REAL250004955888	0	35	0.0	-71.03	292.99	-0.25	-71.28
CC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955889	0	40	0.0	-73.01	324.94	0.04	-72.97
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1F	REAL250004955890	0	36	0.0	-70.94	307.66	0.67	-70.27
CCOC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955891	0	34	0.0	-74.94	302.65	0.28	-74.66
CC1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCO1	REAL250004955892	0	34	0.0	-69.90	282.17	-2.65	-72.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1	REAL250004955893	0	31	0.0	-69.25	284.11	0.01	-69.24
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)C=C1	REAL250004955894	0	31	0.0	-68.89	294.43	0.47	-68.42
CN(C)C1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955895	0	39	0.0	-72.89	328.54	0.34	-72.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCOC2=C1	REAL250004955896	0	34	0.0	-71.85	303.74	-1.37	-73.22
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CN=C1	REAL250004955897	0	30	0.0	-70.73	272.59	-1.82	-72.55
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955898	0	34	0.0	-71.47	295.25	0.48	-70.99
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955899	0	34	0.0	-71.35	299.11	0.61	-70.74
CC1=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1C	REAL250004955900	0	34	0.0	-73.80	299.52	-1.78	-75.58
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC2=CC=CC=C2O1	REAL250004955901	0	34	0.0	-71.17	307.93	0.53	-70.64
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C2OCCC2=C1	REAL250004955902	0	36	0.0	-71.59	313.59	-0.18	-71.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC12CCOCC2	REAL250004955903	0	38	0.0	-65.51	293.13	-1.67	-67.18
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CC=N1	REAL250004955904	0	29	0.0	-75.23	275.81	-1.70	-76.93
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCCC1F	REAL250004955905	0	33	0.0	-71.82	275.16	-0.93	-72.75
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=C2CCCCN2N=C1	REAL250004955906	0	37	0.0	-73.45	311.51	-1.17	-74.62
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])OC(C(F)F)=C1	REAL250004955907	0	30	0.0	-69.12	280.77	-1.49	-70.61
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC(Cl)=C1	REAL250004955908	0	31	0.0	-70.40	294.44	0.46	-69.94
COC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955909	0	35	0.0	-71.40	307.12	-0.74	-72.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C(F)=C1	REAL250004955910	0	31	0.0	-69.72	290.40	0.07	-69.65
CCOC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955911	0	38	0.0	-76.07	327.92	0.24	-75.83
CCOC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955912	0	38	0.0	-73.01	329.04	0.17	-72.84
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC=CCCC1	REAL250004955913	0	37	0.0	-68.47	288.36	-0.17	-68.64
COC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955914	0	35	0.0	-75.98	306.06	-0.68	-76.66
CC1=CC(C)=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004955915	0	40	0.0	-71.73	333.59	1.67	-70.06
CN1C=CC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C21	REAL250004955916	0	34	0.0	-79.86	296.91	0.57	-79.29
COC1=CC=CC=C1C(C)=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955917	0	38	0.0	-72.33	326.75	0.05	-72.28
CC(C)CCC(=O)NCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955918	0	39	0.0	-66.35	327.30	-3.00	-69.35
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(N2CCCC2)N=C1	REAL250004955919	0	38	0.0	-69.70	319.14	-1.23	-70.93
CC1CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC(C)(C)C1	REAL250004955920	0	45	0.0	-67.51	342.43	1.17	-66.34
CCSC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004955921	0	36	0.0	-70.25	304.99	-0.21	-70.46
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004955922	0	36	0.0	-74.13	312.40	-1.61	-75.74
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955923	0	38	0.0	-67.20	302.87	-0.29	-67.49
[NH3+]CCS(=O)(=O)[N-]C(=O)CSCC1CCCCO1	REAL250004955924	0	38	0.0	-72.41	327.00	-1.06	-73.47
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C21	REAL250004955925	0	34	0.0	-70.10	290.09	0.50	-69.60
CN1N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C(F)F	REAL250004955926	0	30	0.0	-70.73	272.25	-2.87	-73.60
CCCCCCC(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955927	0	44	0.0	-67.31	350.22	1.55	-65.76
CC(C)C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955928	0	42	0.0	-68.85	340.25	1.71	-67.14
CCN(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955929	0	41	0.0	-71.06	337.39	-0.74	-71.80
CC[N@H+](C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955929	1	42	1.0	-71.61	329.43	1.05	-70.56
CC[N@@H+](C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955929	1	42	1.0	-71.80	329.55	1.09	-70.71
CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955930	0	39	0.0	-67.76	322.99	1.29	-66.47
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)N1CC1CC1	REAL250004955931	0	41	0.0	-74.94	342.82	1.75	-73.19
C[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955932	0	33	0.0	-69.51	284.71	-0.04	-69.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC(C2=CC=CC=C2)=N1	REAL250004955933	0	33	0.0	-72.42	303.84	-2.87	-75.29
CCOCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955934	0	37	0.0	-70.55	326.86	-2.57	-73.12
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCC1=CC=CN=C1	REAL250004955935	0	35	0.0	-71.17	305.51	-0.76	-71.93
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCOC1	REAL250004955936	0	34	0.0	-70.27	276.00	-2.90	-73.17
C[NH+]1CCC(OCC(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955937	0	40	1.0	-97.20	323.31	-0.83	-98.03
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC(OC2CCC2)=C1	REAL250004955938	0	37	0.0	-73.04	320.86	-1.93	-74.97
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCCOC1	REAL250004955939	0	37	0.0	-68.02	301.02	-1.96	-69.98
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC1C1CCCC1	REAL250004955940	0	37	0.0	-70.56	304.11	0.50	-70.06
CCC1CCCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955941	0	39	0.0	-66.03	297.93	-0.04	-66.07
CSC1=NC=CN=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955942	0	29	0.0	-72.77	274.49	-3.72	-76.49
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955943	0	31	0.0	-73.63	281.41	-2.21	-75.84
CCC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955944	0	37	0.0	-70.92	320.59	1.39	-69.53
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)S1	REAL250004955945	0	28	0.0	-68.38	284.97	-0.35	-68.73
CC1=CC(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])=CC(C)=C1	REAL250004955946	0	37	0.0	-71.44	320.51	1.27	-70.17
CC1=CC(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1F	REAL250004955947	0	34	0.0	-69.33	304.39	0.65	-68.68
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC(F)=C1	REAL250004955948	0	30	0.0	-68.45	279.01	-1.76	-70.21
CNC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955949	0	33	0.0	-70.21	299.24	-4.61	-74.82
CN(C)C(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955950	0	37	0.0	-77.23	316.06	-1.30	-78.53
CN(C)C(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955951	0	37	0.0	-84.17	317.56	-1.30	-85.47
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955952	0	36	0.0	-79.21	310.36	-3.61	-82.82
CCCNC(=O)CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955953	0	39	0.0	-79.34	331.86	-2.84	-82.18
CC(C)NC(=O)CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955954	0	39	0.0	-79.30	330.99	-2.81	-82.11
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCOC2)S1	REAL250004955955	0	32	0.0	-72.95	291.18	-2.01	-74.96
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955956	0	36	0.0	-69.70	306.12	0.62	-69.08
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1	REAL250004955957	0	36	0.0	-67.96	306.79	0.41	-67.55
CN1C=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=O	REAL250004955958	0	30	0.0	-81.95	268.36	-2.01	-83.96
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1CC2=CC=CC=C2C1=O	REAL250004955959	0	35	0.0	-79.74	311.59	-0.76	-80.50
CC1=CC=C(C(C)(C)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004955960	0	39	0.0	-70.27	321.81	1.03	-69.24
CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004955961	0	38	0.0	-67.62	295.97	-0.60	-68.22
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1OCCC2=CC=CC=C21	REAL250004955962	0	38	0.0	-72.56	316.30	0.28	-72.28
CO[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955963	0	34	0.0	-74.62	299.92	-0.51	-75.13
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955964	0	34	0.0	-81.38	290.08	-2.75	-84.13
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004955965	0	36	0.0	-66.83	295.34	-3.23	-70.06
CN1N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=CC=C21	REAL250004955966	0	33	0.0	-78.89	295.13	-1.31	-80.20
CC(=O)N[C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955967	0	39	0.0	-77.89	319.21	-1.89	-79.78
C[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004955968	0	33	0.0	-69.53	284.69	-0.05	-69.58
CC(=O)N[C@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955969	0	39	0.0	-77.90	319.23	-1.91	-79.81
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955970	0	39	0.0	-69.01	309.00	0.26	-68.75
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955971	0	30	0.0	-67.27	267.82	-0.46	-67.73
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=CO1	REAL250004955972	0	32	0.0	-72.40	282.13	-4.54	-76.94
CC(C)(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955973	0	39	0.0	-68.80	320.77	1.04	-67.76
N#CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCSCC1	REAL250004955974	0	32	0.0	-63.90	283.44	-1.51	-65.41
COC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(F)(F)F	REAL250004955975	0	30	0.0	-65.16	275.77	-2.71	-67.87
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CC2)N=C1	REAL250004955976	0	34	0.0	-71.14	302.62	-1.02	-72.16
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=COC=C2)=C1	REAL250004955977	0	34	0.0	-74.81	304.33	0.45	-74.36
CCC1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCO1	REAL250004955978	0	37	0.0	-69.67	302.95	-1.82	-71.49
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC(=O)C2=C1	REAL250004955979	0	35	0.0	-85.97	304.97	-2.68	-88.65
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C2NC=CC2=C1	REAL250004955980	0	35	0.0	-74.92	309.03	-0.01	-74.93
COC1=CC=C(C)C=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955981	0	38	0.0	-75.83	327.46	-0.02	-75.85
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955982	0	31	0.0	-70.46	280.36	-2.40	-72.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(Cl)N=C1	REAL250004955983	0	30	0.0	-68.64	289.45	-1.39	-70.03
COC1=NC=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004955984	0	33	0.0	-70.54	299.61	-5.33	-75.87
COC(=O)C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004955985	0	30	0.0	-69.78	270.84	-1.83	-71.61
COC(=O)NCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955986	0	34	0.0	-69.32	300.90	-5.02	-74.34
COC(=O)NCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955987	0	31	0.0	-72.64	279.40	-5.83	-78.47
COC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955988	0	37	0.0	-75.17	320.81	-2.43	-77.60
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955989	0	38	0.0	-68.28	306.00	-0.31	-68.59
CC1=CC=C2OC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=N1	REAL250004955990	0	32	0.0	-74.56	291.33	-2.07	-76.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(F)F)=C1	REAL250004955991	0	30	0.0	-78.80	279.55	-0.22	-79.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC(=O)N2	REAL250004955992	0	33	0.0	-77.21	294.06	-2.81	-80.02
CC(=O)NC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004955993	0	37	0.0	-73.03	323.60	-1.65	-74.68
CC(C)OC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955994	0	37	0.0	-77.53	312.52	0.77	-76.76
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCCCO1	REAL250004955995	0	37	0.0	-69.35	303.78	-1.63	-70.98
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1CCOCC1	REAL250004955996	0	35	0.0	-71.18	295.82	-2.04	-73.22
CCC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955997	0	39	0.0	-67.91	321.27	1.98	-65.93
CCC(OC1CCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004955998	0	40	0.0	-73.35	322.06	0.03	-73.32
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004955999	0	33	0.0	-76.77	289.26	-2.13	-78.90
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=N1	REAL250004956000	0	34	0.0	-73.04	295.64	-1.32	-74.36
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004956001	0	37	0.0	-72.77	316.71	-0.17	-72.94
CC1CCCC(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956002	0	40	0.0	-73.06	323.01	0.04	-73.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=N2)N=C1	REAL250004956003	0	33	0.0	-75.76	302.85	-0.72	-76.48
CC1=NOC(COCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956004	0	32	0.0	-76.22	293.83	-4.69	-80.91
CC1CCCCC1OCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956005	0	40	0.0	-72.84	321.96	0.08	-72.76
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1CCOCC1	REAL250004956006	0	35	0.0	-73.52	295.44	-3.06	-76.58
CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)N(C)C1=O	REAL250004956007	0	33	0.0	-69.99	293.16	-2.63	-72.62
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956008	0	37	0.0	-73.10	307.99	-0.57	-73.67
CC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956009	0	42	0.0	-68.73	326.72	0.90	-67.83
CCC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956010	0	45	0.0	-68.03	343.00	2.16	-65.87
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956011	0	39	0.0	-69.12	310.29	0.33	-68.79
CCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956012	0	42	0.0	-67.49	326.14	1.64	-65.85
CCCC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956013	0	45	0.0	-68.24	348.01	2.37	-65.87
CC1=NC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004956014	0	32	0.0	-70.16	295.43	-2.03	-72.19
CC1=NN(C)C=C1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956015	0	36	0.0	-70.78	312.70	-1.42	-72.20
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC(F)=C2)CC1	REAL250004956016	0	34	0.0	-70.40	295.32	1.33	-69.07
CC1=CC=CC=C1C(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956017	0	39	0.0	-67.36	320.05	1.18	-66.18
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCOCC1	REAL250004956018	0	37	0.0	-69.48	301.10	-1.97	-71.45
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C(C)C)=N1	REAL250004956019	0	37	0.0	-66.62	312.57	-1.13	-67.75
COC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(C)=C1	REAL250004956020	0	31	0.0	-78.73	286.61	-1.23	-79.96
CCC(CC)N1C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956021	0	39	0.0	-76.30	326.38	-0.78	-77.08
CCC1=NN(C)C(Cl)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956022	0	33	0.0	-71.11	309.11	-1.85	-72.96
CCCCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004956023	0	44	0.0	-67.34	342.48	1.69	-65.65
COCCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004956024	0	37	0.0	-72.85	326.50	-2.75	-75.60
COCCCOCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956025	0	37	0.0	-67.83	318.47	-3.64	-71.47
CCCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004956026	0	39	0.0	-73.42	333.90	-0.86	-74.28
CCC1=CC=C(C(C)(C)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956027	0	42	0.0	-69.82	343.29	1.78	-68.04
CSC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956028	0	31	0.0	-70.67	289.05	-1.42	-72.09
[NH3+]CCS(=O)(=O)[N-]C(=O)CCNC(=O)C=CCl	REAL250004956029	0	31	0.0	-73.32	297.60	-4.08	-77.40
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CSC=N1	REAL250004956030	0	27	0.0	-72.89	264.13	-2.86	-75.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCCN12	REAL250004956031	0	37	0.0	-76.61	300.41	-0.41	-77.02
CC1=NC=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956032	0	30	0.0	-70.89	284.99	-2.08	-72.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CCCC1=CC=CC=C1	REAL250004956033	0	37	0.0	-70.34	323.85	1.63	-68.71
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956034	0	34	0.0	-70.24	302.09	-1.53	-71.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C2CC2)C=C1	REAL250004956035	0	38	0.0	-70.79	326.89	2.05	-68.74
CC1=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])SC=N1	REAL250004956036	0	30	0.0	-70.89	282.51	-2.27	-73.16
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2=CC=CC=C2)C1	REAL250004956037	0	40	0.0	-69.60	327.45	1.77	-67.83
COC(=O)C1=C(C)C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956038	0	33	0.0	-68.93	302.62	-1.84	-70.77
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=NC=C1	REAL250004956039	0	35	0.0	-67.14	297.93	-1.11	-68.25
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCNC(=O)C1	REAL250004956040	0	34	0.0	-75.53	283.31	-4.68	-80.21
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL250004956041	0	29	0.0	-72.36	278.17	-2.40	-74.76
CC1=C(C)C2=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2N1	REAL250004956042	0	37	0.0	-73.74	315.90	0.20	-73.54
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1CCCCC1	REAL250004956043	0	37	0.0	-72.35	304.24	-0.66	-73.01
[NH3+]CCS(=O)(=O)[N-]C(=O)CCOCC(F)(F)F	REAL250004956044	0	30	0.0	-65.76	282.87	-3.05	-68.81
CC(C)COC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956045	0	36	0.0	-72.57	304.17	-1.14	-73.71
[NH3+]CCS(=O)(=O)[N-]C(=O)CCOCC1CCCO1	REAL250004956046	0	38	0.0	-69.66	320.37	-3.06	-72.72
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=C1	REAL250004956047	0	32	0.0	-68.07	284.06	-1.53	-69.60
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC2)S1	REAL250004956048	0	30	0.0	-70.91	284.66	-1.68	-72.59
CNC(=O)C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1	REAL250004956049	0	34	0.0	-72.74	288.39	-3.57	-76.31
CC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956050	0	29	0.0	-81.31	279.21	-1.78	-83.09
COC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC=C1	REAL250004956051	0	28	0.0	-78.09	264.79	-2.02	-80.11
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCC2=CC=CC=C21	REAL250004956052	0	40	0.0	-68.47	322.06	1.63	-66.84
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2=NOC=C2)OC=N1	REAL250004956053	0	29	0.0	-81.85	273.07	-5.21	-87.06
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C2C1	REAL250004956054	0	40	0.0	-69.67	325.92	1.81	-67.86
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956055	0	30	0.0	-78.48	268.75	-2.65	-81.13
CCCCCCOCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956056	0	39	0.0	-71.99	328.34	-0.18	-72.17
CC1=C2NC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=C1	REAL250004956057	0	37	0.0	-73.51	320.92	0.14	-73.37
CC(C)CCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956058	0	41	0.0	-68.05	332.83	0.85	-67.20
CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956059	0	39	0.0	-69.67	324.96	1.38	-68.29
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(Cl)SC=C1	REAL250004956060	0	24	0.0	-71.54	250.31	-1.72	-73.26
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956061	0	31	0.0	-71.81	274.86	-0.97	-72.78
CCCCCC(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956062	0	41	0.0	-67.05	328.72	0.77	-66.28
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC(=O)C2=CC=CC=C21	REAL250004956063	0	36	0.0	-69.92	307.21	0.17	-69.75
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(N)=N1	REAL250004956064	0	30	0.0	-66.76	267.14	-4.11	-70.87
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2CCCC2)=N1	REAL250004956065	0	37	0.0	-70.73	315.17	-3.25	-73.98
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956066	0	29	0.0	-68.85	268.27	-6.43	-75.28
COC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1Cl	REAL250004956067	0	31	0.0	-70.06	290.89	-1.30	-71.36
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956068	0	27	0.0	-70.35	259.36	-2.50	-72.85
COC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=NC=N1	REAL250004956069	0	29	0.0	-70.07	268.56	-4.79	-74.86
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CC2=CC=CC=C2O1	REAL250004956070	0	35	0.0	-74.94	302.47	0.06	-74.88
CC(C)(C)N1N=NC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956071	0	37	0.0	-75.91	321.14	-2.98	-78.89
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NSC2=CC=CC=C21	REAL250004956072	0	29	0.0	-72.64	274.62	-1.31	-73.95
CC1=NC=C([N+](=O)[O-])N1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956073	0	32	0.0	-72.09	295.25	-0.26	-72.35
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956074	0	27	0.0	-76.10	264.37	-2.99	-79.09
CCN1C=C([N+](=O)[O-])C(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956075	0	32	0.0	-82.68	294.36	-1.23	-83.91
CCN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956076	0	30	0.0	-70.99	281.17	-1.64	-72.63
CCC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956077	0	35	0.0	-75.90	308.44	0.14	-75.76
COC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004956078	0	37	0.0	-69.93	314.04	-0.77	-70.70
CC1=NN(CC(C)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956079	0	36	0.0	-68.59	311.52	-1.22	-69.81
CC1=NN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C(F)F)=C1	REAL250004956080	0	33	0.0	-76.03	303.76	-1.86	-77.89
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956081	0	33	0.0	-72.80	286.05	-1.38	-74.18
CC1=CC=C2C(C(=O)[N-]S(=O)(=O)CC[NH3+])=CSC2=C1	REAL250004956082	0	33	0.0	-74.04	301.02	0.75	-73.29
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C(F)F	REAL250004956083	0	27	0.0	-70.78	255.53	-2.55	-73.33
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(Cl)=C1	REAL250004956084	0	26	0.0	-64.34	262.99	-2.50	-66.84
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956085	0	30	0.0	-71.04	275.31	-0.80	-71.84
CN1N=C2CCCCC2=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956086	0	37	0.0	-72.72	305.58	-0.60	-73.32
N#CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCCCC1	REAL250004956087	0	37	0.0	-73.16	300.47	-0.65	-73.81
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956088	0	33	0.0	-72.57	287.64	-1.38	-73.95
CCCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956089	0	33	0.0	-71.61	301.40	0.14	-71.47
CCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C2CC2)=N1	REAL250004956090	0	37	0.0	-75.85	320.97	-0.45	-76.30
CC1=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1C	REAL250004956091	0	36	0.0	-70.97	309.45	-1.57	-72.54
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956092	0	36	0.0	-69.64	301.87	0.47	-69.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1CCCCCC1	REAL250004956093	0	40	0.0	-69.96	316.50	0.77	-69.19
CC1=CC=C2OC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C2=C1	REAL250004956094	0	36	0.0	-73.22	317.09	0.46	-72.76
CC1(C2=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C2)CC1	REAL250004956095	0	37	0.0	-72.26	311.85	1.34	-70.92
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN=C2C=C1	REAL250004956096	0	30	0.0	-75.40	277.35	-3.75	-79.15
CC1=CC([N+](=O)[O-])=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956097	0	31	0.0	-72.53	291.38	-1.76	-74.29
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=NC=N1	REAL250004956098	0	31	0.0	-69.03	278.34	-1.74	-70.77
CC(C)CN1C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956099	0	36	0.0	-77.03	311.86	-1.10	-78.13
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN(C2CCCC2)C=C1	REAL250004956100	0	37	0.0	-75.66	312.02	-0.84	-76.50
CC(C)CN1N=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956101	0	36	0.0	-72.87	305.86	-0.60	-73.47
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CCCC1	REAL250004956102	0	37	0.0	-73.30	309.54	-0.05	-73.35
COC(=O)C1=CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004956103	0	33	0.0	-73.93	304.77	-2.44	-76.37
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956104	0	33	0.0	-68.03	289.44	-2.22	-70.25
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956105	0	34	0.0	-72.31	296.19	-0.90	-73.21
CC1=CC(F)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1F	REAL250004956106	0	30	0.0	-72.28	276.63	-0.38	-72.66
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(Cl)=N1	REAL250004956107	0	30	0.0	-70.32	285.17	-4.04	-74.36
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CNC2=N1	REAL250004956108	0	30	0.0	-76.35	272.46	-1.98	-78.33
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C2OCCCC2=C1	REAL250004956109	0	38	0.0	-71.00	321.49	0.06	-70.94
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCCC2	REAL250004956110	0	40	0.0	-72.84	316.68	1.55	-71.29
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CSC=C1Cl	REAL250004956111	0	24	0.0	-71.96	250.28	-1.79	-73.75
CC1=NN(CC(F)F)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956112	0	33	0.0	-73.27	302.43	-1.74	-75.01
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956113	0	33	0.0	-74.54	289.42	-2.16	-76.70
CN1CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=O	REAL250004956114	0	34	0.0	-81.27	287.16	-1.71	-82.98
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C=N1	REAL250004956115	0	33	0.0	-81.80	300.09	0.40	-81.40
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956116	0	29	0.0	-64.80	263.04	-2.37	-67.17
CC(C)(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956117	0	42	0.0	-72.30	341.92	1.88	-70.42
CCC(C)(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956118	0	42	0.0	-66.85	322.73	1.37	-65.48
CC(C)(C)CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956119	0	42	0.0	-67.11	329.21	1.56	-65.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2=CC=CO2)=C1	REAL250004956120	0	33	0.0	-75.52	302.32	-1.16	-76.68
CCN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956121	0	37	0.0	-73.11	317.98	-0.05	-73.16
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2=C1C=CS2	REAL250004956122	0	34	0.0	-68.97	294.11	0.61	-68.36
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CC2)O1	REAL250004956123	0	31	0.0	-72.63	281.23	-0.83	-73.46
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(Cl)S1	REAL250004956124	0	30	0.0	-67.10	293.71	-0.22	-67.32
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C2C=C1	REAL250004956125	0	33	0.0	-77.09	295.52	-0.18	-77.27
CN1CCOC2=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C21	REAL250004956126	0	37	0.0	-73.59	310.48	-2.56	-76.15
CC1CCN2C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C2C1	REAL250004956127	0	37	0.0	-76.87	311.79	-0.54	-77.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)F)=NC=N1	REAL250004956128	0	28	0.0	-69.28	269.66	-2.35	-71.63
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL250004956129	0	31	0.0	-69.72	286.44	-0.25	-69.97
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004956130	0	33	0.0	-69.28	284.85	-2.98	-72.26
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=CN=CC=C21	REAL250004956131	0	35	0.0	-71.79	305.58	-0.20	-71.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2CCOCC2=N1	REAL250004956132	0	32	0.0	-76.75	281.90	-3.51	-80.26
NC(=O)C1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004956133	0	33	0.0	-70.20	299.59	-5.51	-75.71
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956134	0	39	0.0	-70.15	304.09	-0.01	-70.16
CN1C=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004956135	0	30	0.0	-75.36	278.43	-3.49	-78.85
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2CC1C1CC12	REAL250004956136	0	35	0.0	-67.46	271.38	-0.65	-68.11
CC1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)O1	REAL250004956137	0	34	0.0	-67.23	279.99	-2.81	-70.04
COC(=O)C1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004956138	0	29	0.0	-72.01	288.42	-3.54	-75.55
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1OCC2	REAL250004956139	0	35	0.0	-70.46	284.85	-2.46	-72.92
CC1(C)COC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956140	0	37	0.0	-72.79	304.51	-1.44	-74.23
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CCC1	REAL250004956141	0	41	0.0	-71.87	320.19	0.12	-71.75
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL250004956142	0	38	0.0	-71.65	312.89	-1.28	-72.93
CCOC1COCCC1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956143	0	41	0.0	-67.90	332.19	-2.67	-70.57
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1CCCCC(=O)C1=O	REAL250004956144	0	36	0.0	-72.02	304.76	-2.42	-74.44
NC(=O)[C@@H]1CC[C@H](CCC(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956145	0	38	0.0	-79.90	323.70	-4.59	-84.49
CC(C)(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC(F)F	REAL250004956146	0	35	0.0	-65.85	285.53	-1.03	-66.88
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CN=C21	REAL250004956147	0	32	0.0	-79.93	291.36	-1.77	-81.70
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004956148	0	35	0.0	-74.71	283.34	-1.58	-76.29
CC(C)(C)C1=NNC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956149	0	36	0.0	-69.20	308.81	-2.39	-71.59
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C2=CC=CC=C2)N=N1	REAL250004956150	0	33	0.0	-71.29	300.98	-1.57	-72.86
CC(=O)NC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004956151	0	30	0.0	-76.85	287.79	-4.27	-81.12
CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC1=O	REAL250004956152	0	30	0.0	-69.04	270.21	-2.37	-71.41
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956153	0	34	0.0	-71.12	293.28	-1.29	-72.41
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1C	REAL250004956154	0	33	0.0	-71.60	287.68	-2.27	-73.87
CCN1N=C(C(C)C)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956155	0	39	0.0	-72.72	328.37	-0.28	-73.00
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCCO1	REAL250004956156	0	34	0.0	-69.86	285.68	-2.45	-72.31
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(Br)C=CO1	REAL250004956157	0	24	0.0	-70.88	246.47	-2.67	-73.55
CSC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC=C1	REAL250004956158	0	28	0.0	-73.93	273.86	-1.24	-75.17
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1N=CC2=CC=CC=C21	REAL250004956159	0	33	0.0	-75.91	296.46	-0.96	-76.87
COC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956160	0	37	0.0	-70.07	314.19	-0.75	-70.82
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=C1	REAL250004956161	0	30	0.0	-77.29	272.28	-1.48	-78.77
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(Cl)=C1	REAL250004956162	0	31	0.0	-72.18	287.32	-1.37	-73.55
COC(=O)N[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004956163	0	37	0.0	-66.46	306.16	-3.83	-70.29
COC(=O)NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004956164	0	37	0.0	-66.47	306.15	-3.83	-70.30
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004956165	0	29	0.0	-67.59	280.00	-0.42	-68.01
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=N1	REAL250004956166	0	31	0.0	-67.03	273.61	-2.60	-69.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2OCCOC2=CS1	REAL250004956167	0	30	0.0	-77.35	279.47	-2.82	-80.17
COC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004956168	0	29	0.0	-68.28	267.41	-6.46	-74.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=CC=N1	REAL250004956169	0	29	0.0	-71.21	280.29	-2.06	-73.27
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NNC=N2)C=C1	REAL250004956170	0	33	0.0	-76.41	300.45	-0.26	-76.67
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2=NN=CN2)C=C1	REAL250004956170	1	33	0.0	-79.57	298.89	0.07	-79.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=CC=C1C(F)(F)F	REAL250004956171	0	29	0.0	-74.83	271.55	-2.10	-76.93
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004956172	0	29	0.0	-67.07	279.50	-1.95	-69.02
COCCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956173	0	34	0.0	-69.17	299.81	-3.09	-72.26
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CNC2=C1	REAL250004956174	0	30	0.0	-74.13	271.37	-3.02	-77.15
CC1=CC(Cl)=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956175	0	29	0.0	-70.04	279.61	-1.95	-71.99
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(F)C=C1F	REAL250004956176	0	30	0.0	-72.98	276.63	-0.39	-73.37
CN1N=CC=C1COCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956177	0	34	0.0	-76.03	303.09	-2.60	-78.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CN2C=N1	REAL250004956178	0	30	0.0	-77.10	273.28	0.19	-76.91
CC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)S1	REAL250004956179	0	29	0.0	-72.35	270.10	-2.86	-75.21
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956180	0	36	0.0	-69.45	303.51	0.58	-68.87
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1Cl	REAL250004956181	0	33	0.0	-68.33	303.24	0.53	-67.80
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=NC=C2C=C1	REAL250004956182	0	35	0.0	-70.46	308.79	-0.09	-70.55
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1Cl	REAL250004956183	0	33	0.0	-69.60	300.75	0.45	-69.15
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C(F)(F)F)=NC=N1	REAL250004956184	0	28	0.0	-66.33	276.21	-2.22	-68.55
CC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2C=CC=CN12	REAL250004956185	0	33	0.0	-82.65	293.38	-0.21	-82.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CC=CN21	REAL250004956186	0	30	0.0	-77.32	271.06	-0.82	-78.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C(C1=CC=CC=C1)C1CC1	REAL250004956187	0	37	0.0	-69.76	317.18	1.46	-68.30
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2C=CN=C2N=C1	REAL250004956188	0	29	0.0	-69.04	266.93	-0.03	-69.07
CN1N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C(F)F	REAL250004956189	0	30	0.0	-75.37	278.45	-2.84	-78.21
CC1=CC(Cl)=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956190	0	30	0.0	-69.32	283.53	0.02	-69.30
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=C(F)C=CC=C1F	REAL250004956191	0	33	0.0	-72.02	292.02	-0.06	-72.08
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC(F)(F)CC1	REAL250004956192	0	36	0.0	-66.16	298.75	-0.19	-66.35
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL250004956193	0	31	1.0	-87.52	275.83	0.74	-86.78
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2C=NC=C2C=C1	REAL250004956193	1	30	0.0	-70.26	272.41	0.24	-70.02
CC1=CSC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956194	0	32	0.0	-68.94	295.76	-2.06	-71.00
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1CCCCS1(=O)=O	REAL250004956195	0	35	0.0	-82.41	305.32	-4.86	-87.27
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC2=CC=CC=C2N=N1	REAL250004956196	0	30	0.0	-80.02	278.31	-2.98	-83.00
CC1=CN=C2C(=C1)C=NN2CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956197	0	35	0.0	-79.33	312.79	-1.13	-80.46
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=CC(F)=CC=C21	REAL250004956198	0	34	0.0	-67.77	296.51	0.57	-67.20
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2)CC1	REAL250004956199	0	37	0.0	-69.11	301.32	0.30	-68.81
COCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1	REAL250004956200	0	34	0.0	-70.68	284.30	-2.13	-72.81
COC1=CC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956201	0	32	0.0	-72.88	293.50	-0.35	-73.23
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC2=CN=CC=C2C=C1	REAL250004956202	0	31	0.0	-71.45	282.38	-2.66	-74.11
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCCCCC1	REAL250004956203	0	42	0.0	-68.13	321.87	0.81	-67.32
CC1=CC=C2OCC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=C1	REAL250004956204	0	36	0.0	-71.90	312.56	0.02	-71.88
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2O1	REAL250004956205	0	29	0.0	-74.35	269.73	-2.67	-77.02
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NC2=CC=CC=C21	REAL250004956206	0	35	0.0	-69.84	299.15	-0.26	-70.10
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=NC=CC=C12	REAL250004956207	0	35	0.0	-83.37	302.19	0.17	-83.20
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CSC=C2S1	REAL250004956208	0	27	0.0	-72.64	274.51	-0.87	-73.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CNC(Br)=C1	REAL250004956209	0	25	0.0	-74.31	253.73	-2.86	-77.17
CCCCC(CC)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956210	0	41	0.0	-67.65	325.25	0.59	-67.06
COC(=O)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956211	0	39	0.0	-69.76	324.60	-0.37	-70.13
COC1=CC=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956212	0	30	0.0	-75.28	270.98	-3.71	-78.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NNC=N2)=C1	REAL250004956213	0	33	0.0	-81.49	300.52	-0.28	-81.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C2=NN=CN2)=C1	REAL250004956213	1	33	0.0	-86.66	299.01	0.05	-86.61
COC1=CSC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956214	0	28	0.0	-72.67	267.08	-2.89	-75.56
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN=C21	REAL250004956215	0	32	0.0	-77.37	288.78	-0.65	-78.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=NN=NN2C=C1	REAL250004956216	0	28	0.0	-71.66	262.17	-3.04	-74.70
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956217	0	31	0.0	-81.74	281.77	-5.08	-86.82
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2S1	REAL250004956218	0	29	0.0	-75.77	278.49	-1.69	-77.46
CC1=NN(C(C)CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956219	0	36	0.0	-68.59	306.67	-1.56	-70.15
CC1=CC(Cl)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004956220	0	33	0.0	-72.95	296.97	0.53	-72.42
CC1=CC=C2SN=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=C1	REAL250004956221	0	32	0.0	-73.26	295.96	-0.65	-73.91
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2C=CSC2=C1	REAL250004956222	0	29	0.0	-70.58	277.06	-1.70	-72.28
CCCCCCC(CC)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956223	0	44	0.0	-67.56	349.99	1.56	-66.00
CC(C)OC1=CN=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956224	0	36	0.0	-68.98	309.90	-2.09	-71.07
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCN1C=CC=CC1=O	REAL250004956225	0	36	0.0	-80.00	314.48	-0.69	-80.69
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956226	0	30	0.0	-73.37	263.69	-5.76	-79.13
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC2=CC=CC=C2O1	REAL250004956227	0	36	0.0	-75.57	315.69	1.08	-74.49
CCCCN1N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004956228	0	39	0.0	-70.58	330.15	-0.60	-71.18
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=N1	REAL250004956229	0	39	0.0	-74.05	332.46	-0.49	-74.54
[NH3+]CCS(=O)(=O)[N-]C(=O)CCOC1CCOCC1	REAL250004956230	0	38	0.0	-67.44	316.39	-3.23	-70.67
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCOC1CCOCC1	REAL250004956231	0	41	0.0	-71.58	337.89	-2.47	-74.05
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C1CC1	REAL250004956232	0	37	0.0	-70.68	315.38	-0.74	-71.42
CCC1=NOC(COCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956233	0	35	0.0	-76.18	315.32	-4.08	-80.26
C=CCOC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956234	0	34	0.0	-79.02	303.51	-1.15	-80.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC[NH+](C2CC2)CC1	REAL250004956235	0	40	1.0	-86.62	318.14	0.22	-86.40
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1C(C)C	REAL250004956236	0	36	0.0	-71.37	307.74	-1.44	-72.81
CC1(C)CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])OC1	REAL250004956237	0	40	0.0	-71.16	318.68	-0.60	-71.76
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC2(CCC2)CO1	REAL250004956238	0	41	0.0	-71.20	327.68	0.05	-71.15
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=NN=CN2CC1	REAL250004956239	0	36	0.0	-74.53	298.91	0.34	-74.19
CC1=CC2=CC=CC=C2N=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956240	0	35	0.0	-73.01	303.43	-0.27	-73.28
COC(=O)C1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956241	0	33	0.0	-68.41	302.62	-1.78	-70.19
CC1C2=CNN=C2CCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956242	0	37	0.0	-71.25	298.90	-2.35	-73.60
CC1=NC(C)=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956243	0	32	0.0	-70.35	294.03	-2.06	-72.41
[NH3+]CCS(=O)(=O)[N-]C(=O)COCC1=CC=CC=N1	REAL250004956244	0	33	0.0	-73.06	295.02	-1.98	-75.04
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2CCC(C1)S2	REAL250004956245	0	35	0.0	-66.14	266.10	-0.90	-67.04
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL250004956246	0	35	0.0	-68.41	292.54	-1.78	-70.19
CC(C)N1C=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956247	0	36	0.0	-77.11	310.03	-1.40	-78.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CS(=O)(=O)CC(=O)N1	REAL250004956248	0	31	0.0	-72.45	286.35	-8.57	-81.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)OC(C2CC2)=C1	REAL250004956249	0	38	0.0	-73.05	331.20	1.49	-71.56
CCOC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956250	0	36	0.0	-74.97	315.27	-2.66	-77.63
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956251	0	34	0.0	-67.52	284.97	-2.68	-70.20
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC(C2CC2)O1	REAL250004956252	0	38	0.0	-73.79	316.63	-0.24	-74.03
CC1=NC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CNC2=N1	REAL250004956253	0	32	0.0	-96.85	287.60	-2.30	-99.15
CC1=NC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CN=C2N1	REAL250004956253	1	32	0.0	-83.17	287.76	-2.30	-85.47
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004956254	0	32	0.0	-72.07	278.73	-1.79	-73.86
CC1=CN=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004956255	0	32	0.0	-74.44	279.97	-1.85	-76.29
CC1=NN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C2=NC=CC=C12	REAL250004956256	0	35	0.0	-81.19	313.32	-1.17	-82.36
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=N1	REAL250004956257	0	29	0.0	-75.62	266.46	-2.74	-78.36
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956258	0	31	0.0	-77.24	282.25	-0.61	-77.85
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL250004956259	0	37	0.0	-69.01	292.98	0.24	-68.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(CN2C=CN=N2)O1	REAL250004956260	0	33	0.0	-80.43	305.96	-2.63	-83.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H]1CC1=CC=CC=C1	REAL250004956261	0	40	0.0	-68.65	341.38	2.45	-66.20
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL250004956262	0	35	0.0	-72.97	296.34	-1.80	-74.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=NC=C21	REAL250004956263	0	30	0.0	-68.62	272.15	-2.98	-71.60
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250004956264	0	34	0.0	-76.57	305.02	-0.12	-76.69
CCC1=NOC(CCCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956265	0	37	0.0	-72.47	323.74	-2.78	-75.25
CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)NC1=O	REAL250004956266	0	30	0.0	-69.39	273.61	-4.77	-74.16
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)S1	REAL250004956267	0	30	0.0	-65.76	296.45	-0.05	-65.81
CC(C)C1=NN(C)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956268	0	36	0.0	-74.92	309.40	-1.58	-76.50
CSC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956269	0	28	0.0	-70.81	271.19	-2.07	-72.88
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1F	REAL250004956270	0	33	0.0	-69.10	289.74	-0.03	-69.13
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2C=C1	REAL250004956271	0	32	0.0	-79.55	286.50	-0.77	-80.32
CC1=CC=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956272	0	30	0.0	-67.36	278.17	-0.02	-67.38
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C21	REAL250004956273	0	37	0.0	-68.20	309.23	1.17	-67.03
CCCCCCC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956274	0	41	0.0	-68.50	332.42	0.86	-67.64
CC(=O)NC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=N1	REAL250004956275	0	33	0.0	-75.19	298.12	-2.57	-77.76
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1NC(=O)C2=CC=CC=C21	REAL250004956276	0	35	0.0	-71.87	307.67	-2.84	-74.71
CC1=NC2=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C2C=C1	REAL250004956277	0	35	0.0	-72.39	308.10	-0.17	-72.56
CC(C)(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956278	0	39	0.0	-73.72	321.55	1.17	-72.55
COC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1F	REAL250004956279	0	31	0.0	-81.31	279.24	-1.79	-83.10
CC1(C)CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956280	0	40	0.0	-69.40	326.76	1.74	-67.66
COC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956281	0	38	0.0	-71.41	317.80	-2.34	-73.75
CCN1N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004956282	0	33	0.0	-71.46	287.15	-2.14	-73.60
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2CCCC2)=C1	REAL250004956283	0	39	0.0	-74.64	323.22	-0.64	-75.28
CC(C)[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956284	0	42	0.0	-68.93	325.84	0.72	-68.21
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2SC=CC2=C1	REAL250004956285	0	30	0.0	-71.74	282.27	0.22	-71.52
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)C=C1F	REAL250004956286	0	33	0.0	-68.07	301.05	0.34	-67.73
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC=NC=C21	REAL250004956287	0	32	0.0	-76.21	281.92	-0.75	-76.96
CC(C)C1=NN(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956288	0	36	0.0	-71.97	306.53	-1.13	-73.10
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2F)CC1	REAL250004956289	0	34	0.0	-75.21	301.83	0.74	-74.47
CN1C=NC2=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C21	REAL250004956290	0	33	0.0	-82.15	293.71	0.18	-81.97
CN1N=C2C=CC=CC2=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956291	0	33	0.0	-74.85	289.35	-0.75	-75.60
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956292	0	36	0.0	-73.71	305.58	0.76	-72.95
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(F)=CC=C2N=C1	REAL250004956293	0	32	0.0	-68.75	293.12	-0.70	-69.45
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2COCC(C1)C2=O	REAL250004956294	0	37	0.0	-66.97	296.73	-1.66	-68.63
CCCC(OCC)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956295	0	36	0.0	-72.68	300.54	-1.19	-73.87
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCO1	REAL250004956296	0	34	0.0	-68.12	276.13	-1.85	-69.97
CC(OC1CCCCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956297	0	43	0.0	-72.62	337.15	0.53	-72.09
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OC1CCC1	REAL250004956298	0	38	0.0	-78.19	321.15	1.52	-76.67
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC(F)=C1	REAL250004956299	0	36	0.0	-67.64	309.02	0.70	-66.94
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=NO1	REAL250004956300	0	32	0.0	-70.31	286.09	-1.65	-71.96
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CC1	REAL250004956301	0	30	0.0	-71.36	273.63	-1.65	-73.01
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1CCCCC1	REAL250004956302	0	37	0.0	-70.10	304.88	0.35	-69.75
CC(NC(=O)CC(C)(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956303	0	42	0.0	-65.98	340.49	-2.32	-68.30
CCN1C=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004956304	0	33	0.0	-72.21	292.13	-1.91	-74.12
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CN(C)N=C1	REAL250004956305	0	33	0.0	-73.20	289.54	-2.23	-75.43
CCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004956306	0	38	0.0	-66.99	300.47	0.34	-66.65
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CSC(C2CC2)=N1	REAL250004956307	0	33	0.0	-72.33	304.27	-1.39	-73.72
CCC(CC1=CC=CC(C)=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956308	0	42	0.0	-70.65	345.80	1.95	-68.70
CC(C)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=NN1C	REAL250004956309	0	36	0.0	-77.57	308.68	-1.76	-79.33
CCOC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004956310	0	36	0.0	-71.62	296.22	-0.83	-72.45
CC(C)CC(C)OCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956311	0	42	0.0	-67.12	343.04	-0.62	-67.74
CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C2=CC=CO2)=N1	REAL250004956312	0	34	0.0	-81.12	308.41	-0.83	-81.95
[NH3+]CCS(=O)(=O)[N-]C(=O)CNC(=O)N1CCCC1	REAL250004956313	0	36	0.0	-69.17	306.15	-3.87	-73.04
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956314	0	34	0.0	-70.34	299.22	-1.55	-71.89
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956315	0	37	0.0	-69.48	295.78	0.06	-69.42
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CS(=O)(=O)CC(=O)N1	REAL250004956316	0	31	0.0	-72.41	286.36	-8.57	-80.98
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004956317	0	37	0.0	-68.02	288.31	-0.01	-68.03
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC(=O)C2=C1	REAL250004956318	0	35	0.0	-77.38	305.63	-1.37	-78.75
CCC1=NC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CNC2=N1	REAL250004956319	0	35	0.0	-96.22	308.22	-1.42	-97.64
CCC1=NC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CN=C2N1	REAL250004956319	1	35	0.0	-82.88	309.18	-1.65	-84.53
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2CCCCC2=N1	REAL250004956320	0	39	0.0	-70.81	319.40	0.07	-70.74
CC1=CC=CN2C(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CN=C12	REAL250004956321	0	36	0.0	-76.33	315.74	0.41	-75.92
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(C(C)C)=N1	REAL250004956322	0	35	0.0	-70.84	311.67	-1.48	-72.32
CCCC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956323	0	35	0.0	-70.28	313.49	-1.26	-71.54
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=NN2C=CC=NC2=N1	REAL250004956324	0	31	0.0	-86.04	284.99	-0.65	-86.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=CC=C21	REAL250004956325	0	32	0.0	-75.72	281.19	-0.72	-76.44
CC1=CC=C(C2=NNC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2)O1	REAL250004956326	0	34	0.0	-71.40	311.23	-2.33	-73.73
CC1=CC(C)=NN1C(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956327	0	39	0.0	-67.06	328.37	-0.91	-67.97
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004956328	0	32	0.0	-70.43	284.23	-1.74	-72.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)N=CNC2=C1	REAL250004956329	0	32	0.0	-77.10	291.16	-2.86	-79.96
N#CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956330	0	31	0.0	-77.41	287.64	0.01	-77.40
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN1	REAL250004956331	0	29	0.0	-84.60	268.93	-6.64	-91.24
CC1=CC(C2(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2)=CC(C)=C1	REAL250004956332	0	40	0.0	-71.56	331.72	2.59	-68.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CC=N2)=C1	REAL250004956333	0	33	0.0	-78.38	301.28	-0.64	-79.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N2C=CC=N2)=N1	REAL250004956334	0	33	0.0	-72.53	301.94	-0.77	-73.30
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956335	0	34	0.0	-66.23	292.41	-1.92	-68.15
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CSC2=CC=CC=C21	REAL250004956336	0	32	0.0	-70.89	290.47	0.21	-70.68
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CSC=C1	REAL250004956337	0	30	0.0	-68.39	275.76	-1.02	-69.41
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CS1	REAL250004956338	0	30	0.0	-68.64	276.70	-0.84	-69.48
CC(C)CCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004956339	0	38	0.0	-70.33	326.90	-2.04	-72.37
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=NN1CC	REAL250004956340	0	35	0.0	-71.80	304.61	-2.89	-74.69
CCC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956341	0	42	0.0	-67.16	345.51	2.09	-65.07
CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(C)C=C1	REAL250004956342	0	42	0.0	-67.54	344.40	1.96	-65.58
CC(CC1=CC=CC=C1F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956343	0	36	0.0	-71.49	312.28	0.75	-70.74
CC(C)C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956344	0	42	0.0	-70.04	341.79	1.79	-68.25
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C=CO2)S1	REAL250004956345	0	27	0.0	-73.19	264.10	-1.89	-75.08
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC(Cl)=CS1	REAL250004956346	0	30	0.0	-65.78	296.28	-0.16	-65.94
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956347	0	36	0.0	-69.76	306.11	0.61	-69.15
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCOC1	REAL250004956348	0	34	0.0	-68.25	284.46	-2.74	-70.99
CSCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956349	0	33	0.0	-67.49	295.50	-0.76	-68.25
CSC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956350	0	34	0.0	-71.42	307.56	0.40	-71.02
CCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C(C)C)=N1	REAL250004956351	0	39	0.0	-74.88	330.93	-0.72	-75.60
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1C=C(Cl)C=N1	REAL250004956352	0	27	0.0	-72.17	265.07	-2.61	-74.78
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956353	0	36	0.0	-69.04	310.67	0.88	-68.16
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])N1C=CN=C1	REAL250004956354	0	33	0.0	-65.27	285.34	-0.65	-65.92
CCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=N1	REAL250004956355	0	33	0.0	-74.79	289.46	-2.02	-76.81
CC1=C(Cl)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=NN1C	REAL250004956356	0	30	0.0	-77.04	283.33	-2.54	-79.58
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCCO1	REAL250004956357	0	34	0.0	-71.59	281.90	-1.70	-73.29
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956358	0	39	1.0	-71.78	295.73	-0.89	-72.67
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956358	1	39	1.0	-71.80	296.49	-0.93	-72.73
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956358	1	38	0.0	-69.99	301.29	-2.80	-72.79
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=NN1C(C)(C)C	REAL250004956359	0	39	0.0	-78.34	320.94	-1.24	-79.58
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(Cl)N=CS1	REAL250004956360	0	23	0.0	-72.31	245.49	-3.66	-75.97
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL250004956361	0	29	0.0	-79.20	278.45	-1.45	-80.65
CCN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956362	0	31	0.0	-74.06	287.45	0.20	-73.86
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956363	0	31	0.0	-65.46	270.59	-1.87	-67.33
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956364	0	34	0.0	-66.66	294.74	-1.31	-67.97
COC(=O)C1CCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956365	0	39	0.0	-69.26	318.07	-0.58	-69.84
CC1=NN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1Cl	REAL250004956366	0	33	0.0	-72.10	306.69	-1.62	-73.72
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)N1	REAL250004956367	0	29	0.0	-79.74	266.54	-7.93	-87.67
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(C)=C1F	REAL250004956368	0	33	0.0	-70.00	292.37	0.18	-69.82
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCO2	REAL250004956369	0	30	0.0	-78.91	270.76	-1.90	-80.81
CC1=NN2C=CC=NC2=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956370	0	32	0.0	-84.04	291.32	-1.79	-85.83
[NH3+]CCS(=O)(=O)[N-]C(=O)CCN1CCCC1=O	REAL250004956371	0	34	0.0	-75.42	293.85	-2.49	-77.91
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N2C=CN=C2)=C1	REAL250004956372	0	33	0.0	-72.00	298.75	0.55	-71.45
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC2CC2)C=C1	REAL250004956373	0	38	0.0	-72.08	328.34	0.68	-71.40
[NH3+]CCS(=O)(=O)[N-]C(=O)CCOCC1=CC=CC=C1	REAL250004956374	0	37	0.0	-68.01	323.20	-0.47	-68.48
CC1=NN2C(=C1)N=C(C)C=C2C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956375	0	35	0.0	-72.23	310.18	-0.91	-73.14
CC(C)(C)CC(=O)NCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956376	0	39	0.0	-65.50	319.93	-3.17	-68.67
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=CC=C21	REAL250004956377	0	34	0.0	-72.30	300.95	0.91	-71.39
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=NC=CS1	REAL250004956378	0	29	0.0	-68.62	273.97	-2.65	-71.27
CC(OC1=CC=CC(C#N)=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956379	0	35	0.0	-74.91	315.17	0.21	-74.70
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=CC(C)=C1	REAL250004956380	0	39	0.0	-68.81	332.00	1.56	-67.25
CC(C)C1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCO1	REAL250004956381	0	40	0.0	-69.65	319.97	-1.29	-70.94
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2CCCCN2N=C1	REAL250004956382	0	34	0.0	-72.59	288.84	-1.85	-74.44
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=CC=C2C=C1	REAL250004956383	0	32	0.0	-72.51	286.37	-0.66	-73.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCSCC1	REAL250004956384	0	31	0.0	-67.85	269.33	-1.26	-69.11
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CCCCC2	REAL250004956385	0	36	0.0	-73.05	297.01	-0.83	-73.88
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004956386	0	33	0.0	-71.10	292.83	-1.82	-72.92
CC1=CN2N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2N=C1	REAL250004956387	0	32	0.0	-82.59	290.55	-1.68	-84.27
CC1=CC(C)=NN1CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956388	0	39	0.0	-74.44	334.22	-0.70	-75.14
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1C=CC2=CC=C(F)C=C21	REAL250004956389	0	34	0.0	-71.62	307.35	0.98	-70.64
CC1=NC(C(C)C)=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956390	0	37	0.0	-66.82	315.10	-1.38	-68.20
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCN1C(=O)C1CC1	REAL250004956391	0	38	0.0	-82.79	318.46	-0.40	-83.19
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C2CC3=CC=CC=C3C21	REAL250004956392	0	35	0.0	-69.64	294.29	1.14	-68.50
CC(C)CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956393	0	42	0.0	-69.31	342.98	1.89	-67.42
CCCCSCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956394	0	36	0.0	-66.27	316.97	0.15	-66.12
CC1=NOC(C)=C1CC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956395	0	38	0.0	-67.41	317.70	-0.73	-68.14
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1CCOC1	REAL250004956396	0	32	0.0	-75.27	277.80	-3.88	-79.15
CC(C)(C)C1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CO1	REAL250004956397	0	35	0.0	-71.95	306.41	-4.08	-76.03
CCC(OC1CCCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956398	0	43	0.0	-71.80	345.64	0.84	-70.96
CC1=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC[NH3+])SC=C1	REAL250004956399	0	34	0.0	-69.13	307.47	0.54	-68.59
CS(=O)(=O)CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956400	0	36	0.0	-70.60	316.32	-3.95	-74.55
CCCC(=O)N1CCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956401	0	40	0.0	-81.55	330.44	-0.40	-81.95
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1	REAL250004956402	0	36	0.0	-65.88	309.02	0.70	-65.18
CC(=CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1	REAL250004956403	0	34	0.0	-66.79	304.14	0.77	-66.02
CCN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956404	0	38	0.0	-69.94	320.40	0.61	-69.33
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC=C1	REAL250004956405	0	33	0.0	-70.49	293.19	-0.31	-70.80
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC1CC1	REAL250004956406	0	38	0.0	-78.13	326.26	1.75	-76.38
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC=C1	REAL250004956407	0	30	0.0	-69.96	273.97	-0.87	-70.83
CCN1C(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=CC=CC=C21	REAL250004956408	0	37	0.0	-74.68	317.75	1.71	-72.97
[NH3+]CCS(=O)(=O)[N-]C(=O)CCN1C=C(Cl)C=N1	REAL250004956409	0	30	0.0	-65.61	287.24	-2.08	-67.69
CCOCCOC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956410	0	37	0.0	-76.60	318.05	-2.40	-79.00
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=CC=C21	REAL250004956411	0	32	0.0	-74.31	282.08	-0.71	-75.02
CN1C=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004956412	0	33	0.0	-70.71	291.99	-1.98	-72.69
C[NH+](C)CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956413	0	39	1.0	-94.15	323.75	0.76	-93.39
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=NC=CN=C12	REAL250004956414	0	31	0.0	-74.63	285.82	-2.22	-76.85
CCC1=NC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004956415	0	32	0.0	-73.82	294.70	-1.95	-75.77
CCCCSC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956416	0	36	0.0	-70.56	313.74	-0.08	-70.64
CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956417	0	30	0.0	-69.16	279.89	-0.66	-69.82
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C(Cl)S1	REAL250004956418	0	27	0.0	-66.39	275.05	-0.84	-67.23
CC(C)(NS(C)(=O)=O)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956419	0	34	0.0	-66.53	288.08	-6.34	-72.87
CC(CSC(F)(F)F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956420	0	30	0.0	-64.60	290.64	-1.15	-65.75
C=CCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004956421	0	30	0.0	-71.14	279.13	-3.53	-74.67
COCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC=N1	REAL250004956422	0	30	0.0	-72.83	282.22	-4.48	-77.31
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(=O)N1	REAL250004956423	0	36	0.0	-79.00	314.75	-2.17	-81.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CC2)C1=O	REAL250004956424	0	34	0.0	-80.69	296.17	-0.61	-81.30
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])OC(C2CC2)=N1	REAL250004956425	0	33	0.0	-71.31	293.96	-3.64	-74.95
COCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCCC1	REAL250004956426	0	40	0.0	-68.54	313.80	-1.11	-69.65
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCC1CCOCC1	REAL250004956427	0	40	0.0	-68.59	322.60	-1.20	-69.79
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)C=C1	REAL250004956428	0	37	0.0	-72.30	311.12	1.45	-70.85
COC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956429	0	30	0.0	-68.74	284.78	-2.42	-71.16
CN1N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C1CC1	REAL250004956430	0	34	0.0	-77.89	299.55	-1.50	-79.39
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956431	0	36	0.0	-71.44	302.24	0.52	-70.92
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CC2)C=C1	REAL250004956432	0	35	0.0	-71.47	305.86	-0.18	-71.65
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC=N1	REAL250004956433	0	29	0.0	-69.86	270.04	-2.80	-72.66
COCCN1N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004956434	0	37	0.0	-69.77	320.83	-3.09	-72.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2(CC2)C1	REAL250004956435	0	37	0.0	-69.57	301.35	0.29	-69.28
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC2)N=C1	REAL250004956436	0	34	0.0	-71.45	295.11	-1.48	-72.93
CC1=NC(CCCC(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004956437	0	35	0.0	-73.64	316.93	-1.26	-74.90
CC1=NN(C)C(C)=C1OCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956438	0	37	0.0	-75.37	324.63	-1.83	-77.20
CSCC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956439	0	34	0.0	-66.95	300.82	-0.42	-67.37
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CCC1	REAL250004956440	0	37	0.0	-73.56	314.31	-0.08	-73.64
COCC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956441	0	34	0.0	-67.92	291.48	-2.48	-70.40
CCC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=C1	REAL250004956442	0	36	0.0	-77.03	316.40	0.52	-76.51
CCOC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC1	REAL250004956443	0	34	0.0	-73.22	291.89	-0.79	-74.01
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])OC(CC2CC2)=N1	REAL250004956444	0	36	0.0	-70.39	315.60	-2.92	-73.31
CN1N=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=CC=C21	REAL250004956445	0	36	0.0	-76.49	317.73	-0.69	-77.18
[NH3+]CCS(=O)(=O)[N-]C(=O)CCOCC(F)F	REAL250004956446	0	30	0.0	-69.41	276.31	-3.19	-72.60
CCC1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956447	0	34	0.0	-74.23	286.01	-1.51	-75.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2CCCCC2=N1	REAL250004956448	0	34	0.0	-77.68	290.99	-1.14	-78.82
CC1=CSC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956449	0	30	0.0	-68.82	279.65	-0.78	-69.60
CC1=C(C)N(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)S1	REAL250004956450	0	33	0.0	-75.67	299.81	-1.80	-77.47
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC(F)=CC=C1F	REAL250004956451	0	33	0.0	-68.63	301.04	0.33	-68.30
[NH3+]CCS(=O)(=O)[N-]C(=O)CCN1C=C([N+](=O)[O-])C=N1	REAL250004956452	0	32	0.0	-66.05	300.34	-1.87	-67.92
NC(=O)CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004956453	0	30	0.0	-81.23	281.84	-7.90	-89.13
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])OC2=C(C)C=CC=C12	REAL250004956454	0	36	0.0	-72.71	314.10	0.44	-72.27
CC(C)(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956455	0	39	0.0	-65.66	313.17	0.92	-64.74
CC(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])[NH+]1CCCCC1	REAL250004956456	0	45	1.0	-70.81	335.36	0.91	-69.90
CC1=CC=CC(C2(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2)=C1	REAL250004956457	0	37	0.0	-71.31	310.34	1.93	-69.38
CCC1=NOC2=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C12	REAL250004956458	0	34	0.0	-66.72	305.31	-2.98	-69.70
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1F	REAL250004956459	0	35	0.0	-68.19	306.08	-1.60	-69.79
CN1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1=O	REAL250004956460	0	34	0.0	-68.22	286.22	-3.02	-71.24
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2CCCN2N=C1	REAL250004956461	0	31	0.0	-74.46	273.53	-2.65	-77.11
COC1=CN=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1	REAL250004956462	0	30	0.0	-75.52	275.31	-3.71	-79.23
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=NC=N1	REAL250004956463	0	28	0.0	-70.70	270.92	-2.01	-72.71
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956464	0	29	0.0	-69.28	273.54	-2.58	-71.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCC(=O)NC2=C1	REAL250004956465	0	35	0.0	-77.00	305.23	-1.97	-78.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(F)CCOCC1	REAL250004956466	0	31	0.0	-68.28	265.99	-3.42	-71.70
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1(C2=CC=CC=C2)CC1	REAL250004956467	0	37	0.0	-68.59	315.50	1.32	-67.27
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)N=C1	REAL250004956468	0	29	0.0	-68.68	273.52	-2.02	-70.70
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN2CCOCC2=C1	REAL250004956469	0	32	0.0	-76.94	281.99	-4.26	-81.20
CCCCCCCCOCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956470	0	45	0.0	-72.03	371.33	1.38	-70.65
CC1=C2OC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=C1	REAL250004956471	0	33	0.0	-76.63	294.93	-0.24	-76.87
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956472	0	31	0.0	-77.43	283.33	-2.47	-79.90
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=NC=CN2N=C1	REAL250004956473	0	29	0.0	-72.85	267.27	-3.31	-76.16
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN2CCOC2=C1	REAL250004956474	0	29	0.0	-76.10	264.07	-5.54	-81.64
COC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CN=C1F	REAL250004956475	0	30	0.0	-72.46	276.26	-2.56	-75.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=NNN=C2N=C1	REAL250004956476	0	28	0.0	-68.77	260.29	-4.59	-73.36
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2C=N1	REAL250004956477	0	30	0.0	-81.88	271.93	-0.03	-81.91
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1NC(=O)CO2	REAL250004956478	0	33	0.0	-75.82	291.19	-3.57	-79.39
CC(C)CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956479	0	36	0.0	-71.84	318.07	0.62	-71.22
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956480	0	29	0.0	-77.73	266.40	-2.35	-80.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CCC1	REAL250004956481	0	40	0.0	-70.92	317.54	2.43	-68.49
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNC(=O)C2=CC=CC=C21	REAL250004956482	0	35	0.0	-75.42	304.30	-2.88	-78.30
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCCCC1	REAL250004956483	0	39	0.0	-64.73	285.33	0.29	-64.44
CCC1=NOC(CC)=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956484	0	38	0.0	-70.32	326.73	-0.29	-70.61
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956485	0	33	0.0	-78.42	290.19	-2.02	-80.44
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(CC2=CC=CC=C2)CC1	REAL250004956486	0	37	0.0	-72.05	301.33	2.08	-69.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=C2C(F)=CC=CN21	REAL250004956487	0	30	0.0	-72.39	277.48	-0.76	-73.15
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=CC=CN=C21	REAL250004956488	0	31	0.0	-82.80	280.48	-2.28	-85.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)(F)F)=N1	REAL250004956489	0	28	0.0	-65.39	276.58	-3.84	-69.23
CCC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(Cl)=N1	REAL250004956490	0	32	0.0	-67.00	299.71	-1.08	-68.08
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=C2C=CC=CN2N=C1	REAL250004956491	0	33	0.0	-75.57	295.52	-0.77	-76.34
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCOC2=N1	REAL250004956492	0	32	0.0	-73.63	285.73	-5.16	-78.79
CCC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956493	0	33	0.0	-66.48	285.77	0.21	-66.27
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=CC=C12	REAL250004956494	0	30	0.0	-73.70	270.48	-1.07	-74.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C1CC1	REAL250004956495	0	33	0.0	-71.17	287.38	-0.66	-71.83
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1C=CC(C(F)F)=N1	REAL250004956496	0	30	0.0	-77.74	282.60	-2.28	-80.02
COCCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956497	0	34	0.0	-69.37	294.34	-2.51	-71.88
CC1=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1C	REAL250004956498	0	33	0.0	-72.49	289.10	-2.33	-74.82
CCN1N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C1CC1	REAL250004956499	0	37	0.0	-77.73	321.36	-0.64	-78.37
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCCC1	REAL250004956500	0	36	0.0	-70.93	306.42	-0.66	-71.59
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=NC=NC=C2C1	REAL250004956501	0	35	0.0	-68.01	297.75	-0.92	-68.93
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1COCC2	REAL250004956502	0	35	0.0	-73.12	293.51	-1.07	-74.19
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=NOC(C2CC2)=C1	REAL250004956503	0	33	0.0	-75.76	295.58	-0.79	-76.55
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC(C2CC2)=NO1	REAL250004956504	0	33	0.0	-71.62	294.87	-0.89	-72.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NN21	REAL250004956505	0	29	0.0	-71.17	266.60	-2.10	-73.27
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956506	0	32	0.0	-70.48	283.24	-1.90	-72.38
CCOC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004956507	0	39	0.0	-69.89	316.91	-0.86	-70.75
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1	REAL250004956508	0	35	0.0	-78.52	302.13	-0.67	-79.19
CCC(CC)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956509	0	39	0.0	-73.61	325.06	0.13	-73.48
CN1C(=O)OC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C21	REAL250004956510	0	33	0.0	-87.05	298.62	-0.73	-87.78
CC1=CC2=CC=NC=C2C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956511	0	35	0.0	-75.88	303.21	-0.10	-75.98
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC(F)(F)CC1	REAL250004956512	0	36	0.0	-65.18	294.42	-0.57	-65.75
CCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC(F)(F)CC1	REAL250004956513	0	39	0.0	-64.28	306.40	0.64	-63.64
CCOCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956514	0	34	0.0	-71.53	290.70	-1.34	-72.87
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(=O)NC=C21	REAL250004956515	0	33	0.0	-72.99	291.69	-1.38	-74.37
CN1N=CC2=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C21	REAL250004956516	0	32	0.0	-69.65	289.55	-3.11	-72.76
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956517	0	35	0.0	-67.63	294.73	-0.73	-68.36
COC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956518	0	37	0.0	-69.84	314.21	-0.75	-70.59
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC([N+](=O)[O-])=C1	REAL250004956519	0	32	0.0	-66.78	295.00	0.18	-66.60
CC(C)(C)C1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956520	0	35	0.0	-70.78	313.58	-1.53	-72.31
CC1=C2OC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=CC=C1	REAL250004956521	0	33	0.0	-73.00	296.30	-0.21	-73.21
NC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956522	0	28	0.0	-82.25	272.41	-5.46	-87.71
CC(C)CCSCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956523	0	36	0.0	-69.73	312.86	-0.13	-69.86
CCCCOC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956524	0	36	0.0	-72.30	305.57	-1.05	-73.35
C=CCCOC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956525	0	34	0.0	-72.26	296.88	-1.27	-73.53
CC(C)CCOCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956526	0	36	0.0	-71.77	302.91	-1.23	-73.00
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956527	0	39	0.0	-72.24	323.13	-0.53	-72.77
CC(OCC1CCCCO1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956528	0	41	0.0	-76.40	337.53	-1.28	-77.68
CC(OCC1CCCO1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956529	0	38	0.0	-78.12	319.65	-2.14	-80.26
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956530	0	34	0.0	-72.82	294.00	-1.02	-73.84
CC1=CC=C(CCCCC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956531	0	42	0.0	-69.11	353.58	2.48	-66.63
COC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004956532	0	37	0.0	-73.25	310.78	-0.49	-73.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC(C2=CC=CN=C2)=N1	REAL250004956533	0	32	0.0	-71.87	298.82	-4.66	-76.53
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956534	0	29	0.0	-65.42	263.20	-2.37	-67.79
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C2CC2)=C1	REAL250004956535	0	33	0.0	-71.55	290.33	-0.89	-72.44
COCC1=CSC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956536	0	31	0.0	-73.42	291.88	-2.50	-75.92
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956537	0	28	0.0	-70.09	266.46	-6.39	-76.48
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C1C	REAL250004956538	0	34	0.0	-72.10	291.14	-3.21	-75.31
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956539	0	36	0.0	-69.53	301.16	0.94	-68.59
COC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1C#N	REAL250004956540	0	32	0.0	-69.91	295.03	-1.44	-71.35
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CN=C1C(F)F	REAL250004956541	0	29	0.0	-72.21	268.97	-2.17	-74.38
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CC=C2CO1	REAL250004956542	0	35	0.0	-73.65	300.17	-0.15	-73.80
CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCCCC1	REAL250004956543	0	39	0.0	-65.87	295.56	-0.13	-66.00
CC1=C(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)C=CO1	REAL250004956544	0	33	0.0	-82.97	299.83	-1.44	-84.41
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1	REAL250004956545	0	39	0.0	-68.95	304.10	0.18	-68.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCCCCC1	REAL250004956546	0	39	0.0	-69.37	291.30	-0.13	-69.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC1C1=CC=CC=C1	REAL250004956547	0	40	0.0	-71.31	327.64	1.84	-69.47
COCCN1C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956548	0	34	0.0	-75.59	304.23	-3.58	-79.17
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956549	0	30	0.0	-81.67	270.26	-1.64	-83.31
CC1=CN=C(COCC(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004956550	0	33	0.0	-77.95	299.67	-4.75	-82.70
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956551	0	31	0.0	-66.93	282.23	-0.15	-67.08
COC1=NC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956552	0	29	0.0	-70.16	268.41	-6.56	-76.72
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C(F)F)=C1	REAL250004956553	0	29	0.0	-73.79	274.60	-2.03	-75.82
COC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004956554	0	36	0.0	-67.83	316.22	-3.07	-70.90
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCOC2	REAL250004956555	0	35	0.0	-72.65	293.55	-1.12	-73.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2COCCC2=C1	REAL250004956556	0	35	0.0	-74.25	299.13	-1.05	-75.30
CCCC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956557	0	32	0.0	-70.04	296.44	-1.82	-71.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC1C1CCCCC1	REAL250004956558	0	40	0.0	-70.09	321.75	1.11	-68.98
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1C=C(C2CC2)C=N1	REAL250004956559	0	34	0.0	-74.50	299.29	-0.99	-75.49
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CC(C2=CC=CC=C2)C1	REAL250004956560	0	40	0.0	-68.55	332.51	2.01	-66.54
CCCC1CCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956561	0	39	0.0	-69.74	313.25	0.42	-69.32
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956562	0	38	0.0	-67.55	294.83	-0.59	-68.14
CC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1C	REAL250004956563	0	35	0.0	-70.38	302.90	-0.04	-70.42
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=CN2C=C1	REAL250004956564	0	33	0.0	-82.73	293.36	0.61	-82.12
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2OC=CC2=CC(F)=C1	REAL250004956565	0	30	0.0	-74.75	278.72	-0.12	-74.87
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956566	0	32	0.0	-71.23	275.25	-1.74	-72.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1	REAL250004956567	0	31	0.0	-73.62	275.72	-1.33	-74.95
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2CC1	REAL250004956568	0	40	0.0	-70.24	321.89	1.68	-68.56
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC(F)(F)C2	REAL250004956569	0	34	0.0	-67.90	296.62	-0.22	-68.12
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C(CC2CC2)S1	REAL250004956570	0	33	0.0	-70.03	306.55	-1.04	-71.07
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCCC1C1CC1	REAL250004956571	0	40	0.0	-66.74	309.93	0.76	-65.98
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956572	0	29	0.0	-71.78	274.98	-2.62	-74.40
COC(=O)NC(CC(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956573	0	40	0.0	-66.49	326.38	-3.86	-70.35
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC2	REAL250004956574	0	34	0.0	-73.56	287.89	0.71	-72.85
COCCOCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956575	0	34	0.0	-68.97	296.92	-4.25	-73.22
CC(CC1=CC=CC(F)=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956576	0	36	0.0	-67.58	311.96	0.77	-66.81
CC1CCCCC1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956577	0	39	0.0	-68.03	304.60	0.15	-67.88
CCOC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956578	0	37	0.0	-74.19	321.97	0.42	-73.77
CC(CC1=CC=C(F)C=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956579	0	36	0.0	-66.70	311.95	0.77	-65.93
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CSC=N1	REAL250004956580	0	29	0.0	-69.76	273.48	-2.74	-72.50
CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956581	0	35	0.0	-70.15	298.59	-0.32	-70.47
CC(C)(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1	REAL250004956582	0	42	0.0	-70.21	336.71	1.58	-68.63
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956583	0	33	0.0	-70.09	292.70	-0.90	-70.99
CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1=CC=CC=C1	REAL250004956584	0	38	0.0	-69.12	318.48	-1.51	-70.63
COCC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004956585	0	30	0.0	-74.08	286.71	-4.57	-78.65
CC1=CC([N+](=O)[O-])=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956586	0	32	0.0	-65.51	289.61	0.14	-65.37
CCN1N=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1Cl	REAL250004956587	0	33	0.0	-70.80	309.44	-1.71	-72.51
CC1OC(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1C	REAL250004956588	0	37	0.0	-70.62	297.17	-1.52	-72.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=C2CCCCN21	REAL250004956589	0	34	0.0	-73.83	287.81	-1.24	-75.07
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=C(F)C=C1	REAL250004956590	0	30	0.0	-73.05	276.93	-0.78	-73.83
CC1=CC=CN2N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C12	REAL250004956591	0	33	0.0	-78.88	295.95	-0.96	-79.84
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CC2=C1	REAL250004956592	0	29	0.0	-69.62	277.34	-1.68	-71.30
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(C#N)C=C1	REAL250004956593	0	37	0.0	-67.57	321.17	0.73	-66.84
CNC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956594	0	34	0.0	-84.70	301.84	-2.86	-87.56
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1F	REAL250004956595	0	33	0.0	-65.63	296.13	0.04	-65.59
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C(F)=C1	REAL250004956596	0	33	0.0	-65.64	297.40	0.07	-65.57
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC(Cl)=C1	REAL250004956597	0	33	0.0	-66.76	301.42	0.46	-66.30
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC(F)=C1	REAL250004956598	0	33	0.0	-67.08	291.10	0.02	-67.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC(F)=C2O1	REAL250004956599	0	30	0.0	-72.16	281.30	-0.80	-72.96
CCCCCCC(C)(CC)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956600	0	47	0.0	-69.09	364.35	1.72	-67.37
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1COCC2	REAL250004956601	0	31	0.0	-72.39	275.34	-3.66	-76.05
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(OC2CCC2)C=C1	REAL250004956602	0	38	0.0	-71.25	323.28	0.46	-70.79
CC1=CN2C=CN=C2C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956603	0	33	0.0	-76.88	293.21	0.30	-76.58
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956604	0	34	0.0	-69.47	300.19	-1.77	-71.24
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CO1	REAL250004956605	0	28	0.0	-78.15	266.29	-6.41	-84.56
COC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCC1	REAL250004956606	0	34	0.0	-70.86	280.99	-2.58	-73.44
CC1=C(C)C=C2C(C(=O)[N-]S(=O)(=O)CC[NH3+])=COC2=C1	REAL250004956607	0	36	0.0	-76.98	312.51	0.30	-76.68
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CN=N2)=C1	REAL250004956608	0	32	0.0	-78.25	292.97	-3.05	-81.30
NC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956609	0	34	0.0	-66.98	297.64	-2.42	-69.40
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=CC=NC=C21	REAL250004956610	0	31	0.0	-72.39	276.57	-2.64	-75.03
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCOC1	REAL250004956611	0	35	0.0	-72.24	288.39	-3.16	-75.40
CCOC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCOCC1	REAL250004956612	0	41	0.0	-72.97	328.28	-1.40	-74.37
CCOC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCC1	REAL250004956613	0	40	0.0	-71.72	325.22	0.38	-71.34
CCOC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCOC1	REAL250004956614	0	38	0.0	-71.59	315.01	-2.07	-73.66
CC1(C)CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC(C)(C)C1	REAL250004956615	0	45	0.0	-69.46	340.80	0.87	-68.59
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C(C)C)=N1	REAL250004956616	0	38	0.0	-70.97	321.40	-0.51	-71.48
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C2CC2)=N1	REAL250004956617	0	36	0.0	-71.54	308.96	-0.05	-71.59
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCC1	REAL250004956618	0	34	0.0	-71.10	286.81	-1.36	-72.46
CCOC1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956619	0	34	0.0	-68.50	289.70	-2.31	-70.81
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956620	0	29	0.0	-71.77	259.93	-4.30	-76.07
C=CCCCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956621	0	40	0.0	-72.93	344.09	2.41	-70.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)CC1	REAL250004956622	0	37	0.0	-67.54	313.31	0.45	-67.09
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C1	REAL250004956623	0	31	0.0	-65.56	280.03	-0.72	-66.28
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC([NH3+])CC2	REAL250004956624	0	43	1.0	-106.56	333.14	-2.14	-108.70
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956625	0	39	1.0	-71.66	309.93	-2.09	-73.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004956626	0	40	1.0	-85.82	313.80	-1.34	-87.16
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C1CC1	REAL250004956627	0	34	0.0	-71.80	289.19	0.85	-70.95
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=NC=CS1	REAL250004956628	0	27	0.0	-69.46	265.34	-2.70	-72.16
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)C=C1F	REAL250004956629	0	31	0.0	-71.70	289.62	0.06	-71.64
COC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004956630	0	34	0.0	-73.26	294.86	-1.09	-74.35
COC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CS1	REAL250004956631	0	28	0.0	-77.27	266.47	-1.92	-79.19
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CCC2	REAL250004956632	0	31	0.0	-68.25	276.51	-0.71	-68.96
COCC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCCC1	REAL250004956633	0	40	0.0	-67.50	317.28	-1.33	-68.83
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC12CC[NH2+]CC2	REAL250004956634	0	43	1.0	-99.32	321.15	-1.43	-100.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN2C=CNC(=O)C2=C1	REAL250004956635	0	30	0.0	-83.48	279.58	-4.61	-88.09
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956636	0	33	0.0	-69.18	285.15	-3.28	-72.46
CC(=O)NC1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956637	0	40	0.0	-74.88	329.57	-2.67	-77.55
C[C@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956638	0	42	0.0	-68.75	326.81	0.92	-67.83
CC1=CC(COCC(=O)[N-]S(=O)(=O)CC[NH3+])=NO1	REAL250004956639	0	33	0.0	-72.67	298.44	-2.11	-74.78
CC1=CC=CC2=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN=C12	REAL250004956640	0	35	0.0	-71.27	306.80	0.06	-71.21
CCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=N1	REAL250004956641	0	36	0.0	-74.23	310.96	-1.26	-75.49
CCCN1N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004956642	0	36	0.0	-70.75	309.49	-1.35	-72.10
COC1=CC=C(C=CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004956643	0	38	0.0	-71.71	324.64	-0.22	-71.93
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956644	0	38	0.0	-67.40	296.72	-3.20	-70.60
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956644	1	39	1.0	-87.59	297.66	-3.02	-90.61
[NH3+]CCS(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004956645	0	34	0.0	-69.29	277.19	-4.17	-73.46
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCOC1	REAL250004956646	0	33	0.0	-68.07	277.22	-6.33	-74.40
[NH3+]CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004956646	1	34	1.0	-78.92	279.94	-6.01	-84.93
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004956647	0	34	1.0	-77.50	294.75	-2.56	-80.06
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956648	0	38	1.0	-74.32	297.47	-3.44	-77.76
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCO1	REAL250004956649	0	37	0.0	-66.59	296.06	-2.15	-68.74
CC(=O)N[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004956650	0	40	0.0	-69.61	325.43	-2.26	-71.87
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CCC1)C2	REAL250004956651	0	41	0.0	-68.84	332.22	1.44	-67.40
[NH3+]CCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004956652	0	39	1.0	-89.86	308.45	-1.73	-91.59
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956653	0	36	1.0	-116.27	307.72	-2.33	-118.60
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956654	0	34	0.0	-72.90	297.59	-4.94	-77.84
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956654	1	35	1.0	-87.14	300.68	-4.61	-91.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH2+]CC2)S1	REAL250004956655	0	34	1.0	-110.19	298.42	-1.99	-112.18
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956656	0	31	0.0	-68.41	275.17	-5.70	-74.11
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956657	0	34	0.0	-70.12	293.10	0.74	-69.38
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2	REAL250004956658	0	40	0.0	-69.22	303.43	-0.03	-69.25
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2CCCO2)CCC1	REAL250004956659	0	38	0.0	-71.90	304.17	-0.44	-72.34
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@]12CC(=O)N[C@H]1CCCC2	REAL250004956660	0	38	0.0	-71.65	307.27	-3.60	-75.25
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CCO2	REAL250004956661	0	38	1.0	-77.69	306.72	-2.22	-79.91
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004956662	0	39	1.0	-95.48	308.08	-2.89	-98.37
[NH3+]CCS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004956663	0	33	0.0	-72.82	285.09	-4.20	-77.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC2)N=C1	REAL250004956664	0	36	0.0	-69.52	306.21	-0.41	-69.93
N#CC1=CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004956665	0	28	0.0	-72.89	269.26	-2.68	-75.57
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC2=N1	REAL250004956666	0	30	0.0	-67.98	286.24	-0.77	-68.75
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C2CCC2)C=C1	REAL250004956667	0	40	0.0	-68.93	333.54	2.02	-66.91
CC1=CC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956668	0	36	0.0	-68.33	306.37	-0.26	-68.59
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)NC2=C1	REAL250004956669	0	34	0.0	-77.64	299.71	-4.08	-81.72
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956670	0	35	1.0	-76.78	295.96	-4.54	-81.32
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004956671	0	33	0.0	-70.46	290.73	-0.96	-71.42
CC1=NSC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1N	REAL250004956672	0	28	0.0	-68.15	262.14	-4.90	-73.05
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(C[NH3+])C=C2)CC1	REAL250004956673	0	40	1.0	-116.55	329.71	-0.69	-117.24
COC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956674	0	36	0.0	-69.23	309.61	-4.22	-73.45
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956675	0	32	1.0	-79.28	277.04	-6.50	-85.78
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956675	1	31	0.0	-68.81	273.57	-6.89	-75.70
[NH3+]CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCCC1	REAL250004956676	0	45	1.0	-73.96	330.46	-1.69	-75.65
CC1=CC=C(C(C)CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956677	0	39	0.0	-67.43	324.03	1.32	-66.11
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C(C)O1	REAL250004956678	0	33	0.0	-71.97	289.54	-0.88	-72.85
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC2(F)F)N=C1	REAL250004956679	0	31	0.0	-73.51	289.82	-1.84	-75.35
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956680	0	39	1.0	-93.70	293.30	-2.69	-96.39
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004956681	0	37	1.0	-104.55	307.77	-4.60	-109.15
CN1N=NC2=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C21	REAL250004956682	0	32	0.0	-70.27	283.29	-3.07	-73.34
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956683	0	31	0.0	-66.48	268.66	-3.47	-69.95
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956684	0	34	0.0	-77.50	300.56	-1.44	-78.94
CCC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)O1	REAL250004956685	0	33	0.0	-71.64	289.54	-0.88	-72.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC2=C1C(=O)NCC2	REAL250004956686	0	32	0.0	-91.00	284.69	-3.36	-94.36
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956687	0	35	0.0	-75.57	291.14	-1.04	-76.61
[NH3+]CCS(=O)(=O)[N-]C(=O)COCCC1=CC=CS1	REAL250004956688	0	34	0.0	-71.51	313.98	-0.41	-71.92
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCOC1	REAL250004956689	0	38	0.0	-71.03	309.72	-2.10	-73.13
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956690	0	41	0.0	-68.03	320.22	0.19	-67.84
CC1=CC=C([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956691	0	37	0.0	-70.75	317.11	1.48	-69.27
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCNS1(=O)=O	REAL250004956692	0	32	0.0	-76.66	284.43	-7.17	-83.83
CC1OC2=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C2C1C	REAL250004956693	0	38	0.0	-72.18	318.80	-0.04	-72.22
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004956694	0	32	1.0	-103.36	281.23	-4.93	-108.29
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004956695	0	36	1.0	-100.19	308.42	-5.73	-105.92
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCCN2)=N1	REAL250004956695	1	35	0.0	-72.97	306.05	-7.06	-80.03
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956696	0	28	0.0	-63.34	260.80	-5.16	-68.50
NC1=CC=C2SC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=C1	REAL250004956697	0	32	0.0	-73.58	298.78	-1.94	-75.52
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)O1	REAL250004956698	0	36	0.0	-71.10	311.03	-0.10	-71.20
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(CN)=N1	REAL250004956699	0	31	0.0	-70.21	286.45	-5.82	-76.03
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(C[NH3+])=N1	REAL250004956699	1	32	1.0	-108.94	289.91	-5.42	-114.36
[NH3+]CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004956700	0	37	1.0	-95.65	294.91	-4.95	-100.60
[NH3+]CCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004956701	0	39	1.0	-89.90	308.45	-1.73	-91.63
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956702	0	38	0.0	-64.88	297.58	-3.64	-68.52
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956702	1	39	1.0	-88.43	306.84	-3.26	-91.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2CCC2)OC=N1	REAL250004956703	0	33	0.0	-72.89	288.35	-3.85	-76.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(F)F)O1	REAL250004956704	0	31	0.0	-69.16	295.40	-0.76	-69.92
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(Cl)N=C1	REAL250004956705	0	32	0.0	-66.84	300.89	-1.12	-67.96
CC(C)(C)C1=CN=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956706	0	38	0.0	-70.13	316.88	-0.64	-70.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004956707	0	33	0.0	-68.75	282.44	-3.76	-72.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004956708	0	35	1.0	-104.22	292.60	-5.66	-109.88
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC12CCOCC2	REAL250004956709	0	41	0.0	-68.94	313.97	-1.41	-70.35
COC1CC(N)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956710	0	33	0.0	-66.48	280.95	-6.20	-72.68
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004956711	0	39	1.0	-85.57	296.10	-3.29	-88.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004956712	0	39	1.0	-102.23	305.93	-2.38	-104.61
[NH3+]CCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004956713	0	39	1.0	-83.46	306.26	-2.79	-86.25
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004956714	0	33	1.0	-94.68	281.03	-3.37	-98.05
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=CC=C2N=C1	REAL250004956715	0	31	0.0	-74.39	281.72	-2.65	-77.04
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004956716	0	34	1.0	-109.03	280.99	-5.05	-114.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004956717	0	34	1.0	-100.28	286.58	-2.86	-103.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004956717	1	33	0.0	-76.66	283.47	-4.21	-80.87
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1CCCCC1	REAL250004956718	0	45	1.0	-75.55	343.28	-1.40	-76.95
CC(C)C1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N(C)N=C1	REAL250004956719	0	36	0.0	-71.07	303.71	-1.01	-72.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CSC2=NC=CN12	REAL250004956720	0	27	0.0	-69.01	260.73	-1.38	-70.39
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CN=C2C=C1	REAL250004956721	0	35	0.0	-72.05	308.90	-0.20	-72.25
CSC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004956722	0	33	0.0	-67.86	286.83	-1.16	-69.02
NC(=O)C1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004956723	0	29	0.0	-67.24	273.06	-8.07	-75.31
CN1N=C(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956724	0	37	0.0	-71.96	311.69	-0.46	-72.42
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(C)=N1	REAL250004956725	0	32	0.0	-71.83	283.78	-1.70	-73.53
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@]1(F)C[C@H]1C1=CC=CC=C1	REAL250004956726	0	34	0.0	-69.06	301.06	0.81	-68.25
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1	REAL250004956727	0	33	0.0	-67.44	291.11	0.01	-67.43
[NH3+]CCS(=O)(=O)[N-]C(=O)CSCCC(F)(F)F	REAL250004956728	0	30	0.0	-68.27	291.93	-1.04	-69.31
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=NN21	REAL250004956729	0	33	0.0	-70.78	282.93	-0.98	-71.76
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956730	0	34	0.0	-69.63	297.10	-4.09	-73.72
CC1=CC=CN=C1CC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956731	0	37	0.0	-70.19	315.79	-4.12	-74.31
NC(CCC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956732	0	37	0.0	-70.91	318.42	-3.73	-74.64
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004956733	0	37	1.0	-87.58	293.61	-2.58	-90.16
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004956734	0	40	1.0	-98.39	309.08	-5.00	-103.39
[NH3+]CCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004956735	0	40	1.0	-110.17	323.19	-3.42	-113.59
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CC[NH2+]CC1	REAL250004956736	0	39	1.0	-85.06	308.88	-2.38	-87.44
CC(C)(OCC(F)(F)F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956737	0	33	0.0	-74.41	295.65	-1.74	-76.15
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1C(F)(F)F	REAL250004956738	0	33	0.0	-67.89	288.50	-0.75	-68.64
CCOC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])N=C1	REAL250004956739	0	36	0.0	-73.65	312.66	-1.99	-75.64
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=CC=C2N=C1	REAL250004956740	0	35	0.0	-73.64	306.33	-0.56	-74.20
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=NC=CC=C2C=C1	REAL250004956741	0	35	0.0	-82.70	307.24	-0.37	-83.07
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2	REAL250004956742	0	40	0.0	-69.22	303.43	-0.03	-69.25
CS(=O)(=O)C1CCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956743	0	36	0.0	-80.57	301.53	-2.87	-83.44
CN1C=CC(C(C)(C)C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956744	0	36	0.0	-73.26	307.44	-1.75	-75.01
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(F)N=C1	REAL250004956745	0	30	0.0	-69.19	279.00	-1.87	-71.06
CCC1=NN(C)C(CC)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956746	0	39	0.0	-74.53	334.43	-1.02	-75.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(N2C=CN=N2)CC1	REAL250004956747	0	30	0.0	-68.31	268.09	-2.77	-71.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)CC2	REAL250004956748	0	37	0.0	-70.65	290.37	-0.21	-70.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=NC=NN2C=C1	REAL250004956749	0	29	0.0	-72.79	267.43	-0.75	-73.54
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004956750	0	35	0.0	-68.97	277.74	-2.59	-71.56
CN1N=CC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=CN=C21	REAL250004956751	0	31	0.0	-69.02	283.16	-2.42	-71.44
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=C(SC=C2)S1	REAL250004956752	0	27	0.0	-70.70	273.99	-0.74	-71.44
CC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956753	0	30	0.0	-72.53	279.33	-0.01	-72.54
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956754	0	34	0.0	-68.93	296.49	-4.52	-73.45
CCC(CCOC)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956755	0	36	0.0	-68.91	297.54	-2.50	-71.41
NC(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956756	0	39	0.0	-68.14	314.77	-2.65	-70.79
[NH3+]CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004956756	1	40	1.0	-78.03	317.85	-2.32	-80.35
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004956757	0	37	1.0	-100.45	297.31	-5.56	-106.01
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CCF	REAL250004956758	0	30	0.0	-67.14	272.73	-2.01	-69.15
C[C@@]1(CCC(=O)[N-]S(=O)(=O)CC[NH3+])CCC[NH2+]1	REAL250004956759	0	39	1.0	-86.68	307.27	-2.24	-88.92
CC1=NC=C2C(=N1)CNC2C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956760	0	34	0.0	-71.24	298.17	-5.33	-76.57
CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1=CC=CC=C1	REAL250004956761	0	42	0.0	-69.07	342.01	2.02	-67.05
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=CS1	REAL250004956762	0	29	0.0	-71.73	269.64	-2.82	-74.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2SC=CN12	REAL250004956763	0	27	0.0	-76.84	261.96	-1.51	-78.35
CC1=NC=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004956764	0	32	0.0	-68.02	295.88	-1.82	-69.84
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2=CC=CC=C2C1	REAL250004956765	0	37	0.0	-69.84	309.96	0.99	-68.85
CC1=CC=CC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=CC=C12	REAL250004956766	0	35	0.0	-74.39	300.04	-0.33	-74.72
CCCN1C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956767	0	33	0.0	-76.86	292.06	-1.87	-78.73
CCC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956768	0	36	0.0	-73.35	304.28	-0.72	-74.07
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=CC=C(F)C=C21	REAL250004956769	0	32	0.0	-76.29	288.48	-0.64	-76.93
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956770	0	29	0.0	-64.23	262.42	-1.89	-66.12
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CCC1	REAL250004956771	0	33	0.0	-70.37	281.96	-1.03	-71.40
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004956772	0	31	0.0	-65.07	272.80	-0.83	-65.90
N#CC1=CNC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C12	REAL250004956773	0	32	0.0	-69.04	295.68	-0.50	-69.54
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC(OC)C1	REAL250004956774	0	37	1.0	-89.78	300.22	-4.17	-93.95
CC1(C)COCCC1(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956775	0	39	0.0	-68.44	298.92	-5.02	-73.46
CC1(C)COCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956775	1	40	1.0	-86.16	297.20	-4.76	-90.92
N[C@]1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC[C@H](O)C1	REAL250004956776	0	33	0.0	-71.33	276.31	-7.91	-79.24
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])[NH2+]C1	REAL250004956777	0	39	1.0	-72.04	302.58	-2.04	-74.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004956778	0	40	1.0	-88.33	301.15	-1.92	-90.25
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956779	0	39	1.0	-71.79	322.33	-0.69	-72.48
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCCC2)O1	REAL250004956780	0	34	0.0	-73.66	291.34	-0.56	-74.22
CC[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956781	0	42	1.0	-74.00	343.53	0.38	-73.62
N[C@@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956782	0	41	0.0	-68.60	322.92	-2.58	-71.18
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004956782	1	42	1.0	-77.84	325.49	-2.27	-80.11
NC(CCC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956783	0	37	0.0	-72.26	317.72	-3.74	-76.00
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956784	0	31	0.0	-70.72	275.83	-3.73	-74.45
N[C@H](CCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956785	0	38	0.0	-69.88	323.53	-1.96	-71.84
N[C@@H](CCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956786	0	38	0.0	-69.91	323.54	-1.96	-71.87
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004956787	0	34	1.0	-92.75	285.56	-4.82	-97.57
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004956787	1	33	0.0	-72.60	282.40	-6.19	-78.79
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004956788	0	37	1.0	-107.89	290.85	-3.44	-111.33
[NH3+]CCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004956789	0	42	1.0	-75.42	326.66	-1.99	-77.41
CCC1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1=O	REAL250004956790	0	38	0.0	-69.31	309.45	-0.51	-69.82
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2N=CC(=O)NC2=C1	REAL250004956791	0	32	0.0	-71.04	291.92	-3.95	-74.99
N#CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC12CCOCC2	REAL250004956792	0	36	0.0	-64.72	306.27	-1.95	-66.67
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CCO[C@H]1C1=CC=CN=C1	REAL250004956793	0	37	0.0	-69.60	316.04	-2.17	-71.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=COC2=CC=C1F	REAL250004956794	0	30	0.0	-78.26	280.80	-0.96	-79.22
N#CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC12CCC2	REAL250004956795	0	32	0.0	-64.92	285.40	-0.60	-65.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCOC2	REAL250004956796	0	35	0.0	-70.06	289.72	-2.44	-72.50
COCC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCOCC1	REAL250004956797	0	41	0.0	-65.65	319.10	-3.33	-68.98
CC1(C)CC(=O)NCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956798	0	37	0.0	-66.45	296.83	-4.08	-70.53
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC2=N1	REAL250004956799	0	33	0.0	-74.78	286.77	-1.18	-75.96
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC2=C1CCCC2	REAL250004956800	0	34	0.0	-75.26	289.88	-0.58	-75.84
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956801	0	39	0.0	-69.52	307.99	-0.02	-69.54
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C[C@@H]21	REAL250004956802	0	37	0.0	-69.67	295.98	0.02	-69.65
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004956803	0	33	0.0	-75.88	291.04	-1.03	-76.91
CC1=CC(C2CCC2)=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956804	0	39	0.0	-68.06	322.47	0.22	-67.84
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956805	0	30	0.0	-74.75	268.03	-2.54	-77.29
CC1=CC2=NC=CN=C2C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956806	0	34	0.0	-71.41	297.28	-2.08	-73.49
CC(=O)OCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956807	0	32	0.0	-70.65	286.30	-1.80	-72.45
CC(=O)NC(CC(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956808	0	39	0.0	-77.89	319.24	-1.90	-79.79
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC=CC1	REAL250004956809	0	37	0.0	-71.40	317.08	-0.19	-71.59
CC1=C(C)OC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956810	0	35	0.0	-70.36	307.75	-3.63	-73.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2C(CC1)C2(F)F	REAL250004956811	0	37	0.0	-70.02	297.98	0.21	-69.81
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CNC2=O	REAL250004956812	0	32	0.0	-70.14	286.10	-3.75	-73.89
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H](C2CC2)O1	REAL250004956813	0	41	0.0	-72.26	332.54	0.77	-71.49
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CCC2)C=C1	REAL250004956814	0	40	0.0	-72.36	336.51	2.37	-69.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN(CCF)C=C1	REAL250004956815	0	30	0.0	-75.28	277.15	-2.49	-77.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004956816	0	30	1.0	-76.47	271.19	-4.16	-80.63
NC(CC1CCCCO1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956817	0	39	0.0	-67.58	317.26	-4.20	-71.78
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=C(F)N=C1	REAL250004956818	0	32	0.0	-67.45	290.44	-1.60	-69.05
[NH3+]CCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004956819	0	34	1.0	-99.59	285.76	-3.78	-103.37
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@H]1COC(=O)N1	REAL250004956820	0	29	0.0	-69.85	259.47	-6.21	-76.06
[NH3+]CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC(F)=C1	REAL250004956821	0	36	1.0	-78.18	307.38	-2.27	-80.45
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004956822	0	37	1.0	-91.46	298.59	-2.19	-93.65
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2CCC2)[NH2+]C1	REAL250004956823	0	43	1.0	-83.30	336.04	-0.70	-84.00
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004956824	0	37	1.0	-78.30	284.52	-2.48	-80.78
CC1=C(C(N)C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1C	REAL250004956825	0	35	0.0	-72.97	301.23	-5.30	-78.27
CCN1N=CC(N)=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956826	0	36	0.0	-70.56	316.92	-3.58	-74.14
CCCC(CC)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956827	0	38	0.0	-67.84	303.75	-0.19	-68.03
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC2=C1CSC2	REAL250004956828	0	29	0.0	-72.97	274.43	-1.63	-74.60
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956829	0	37	1.0	-88.60	292.98	-3.64	-92.24
CC1=CC=C2OC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=C1	REAL250004956830	0	33	0.0	-77.10	294.91	-0.24	-77.34
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC2=CC=CC=C2N=C1	REAL250004956831	0	35	0.0	-72.10	308.96	-0.21	-72.31
CC1=CC=C2C(C(=O)[N-]S(=O)(=O)CC[NH3+])=COC2=C1	REAL250004956832	0	33	0.0	-75.95	294.89	-0.24	-76.19
CC(C)(C)C1=NN(CC(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004956833	0	37	0.0	-73.70	321.83	-2.92	-76.62
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN(C2CC2(F)F)C=C1	REAL250004956834	0	31	0.0	-79.55	292.10	-1.77	-81.32
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C(F)(F)C12CC2	REAL250004956835	0	28	0.0	-68.98	263.75	-1.15	-70.13
[NH3+]CCS(=O)(=O)[N-]C(=O)C(F)C1=CC=C(F)C=C1	REAL250004956836	0	30	0.0	-69.22	278.11	-0.47	-69.69
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956837	0	32	0.0	-66.00	292.03	-4.95	-70.95
COCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])OC=C1	REAL250004956838	0	31	0.0	-71.35	280.07	-3.44	-74.79
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(CCCF)N=N1	REAL250004956839	0	32	0.0	-72.99	294.42	-3.19	-76.18
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004956840	0	40	1.0	-71.23	316.98	-1.39	-72.62
CN1N=CC2=C1SC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2	REAL250004956841	0	30	0.0	-72.39	286.19	-2.12	-74.51
N#CC1=C2N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN2N=C1	REAL250004956842	0	30	0.0	-66.80	288.99	-1.77	-68.57
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004956843	0	37	1.0	-73.35	292.27	-2.21	-75.56
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2C=CCC(C2)C1	REAL250004956844	0	38	0.0	-64.60	275.55	1.10	-63.50
COC1=CN=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956845	0	30	0.0	-71.44	269.94	-3.67	-75.11
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC(F)(F)C1	REAL250004956846	0	34	0.0	-69.74	301.81	-1.23	-70.97
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1CCCOC1	REAL250004956847	0	35	0.0	-71.61	295.31	-3.05	-74.66
CN1CCC2=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C21	REAL250004956848	0	39	0.0	-70.05	328.55	-0.73	-70.78
CC(C)(C)C1(C)CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956849	0	42	0.0	-69.31	321.43	0.21	-69.10
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=NN1C	REAL250004956850	0	36	0.0	-72.91	312.34	-1.57	-74.48
CN1N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1F	REAL250004956851	0	27	0.0	-71.45	255.73	-3.54	-74.99
CC1(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1(F)F	REAL250004956852	0	30	0.0	-67.11	264.83	-1.52	-68.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCC2=C1	REAL250004956853	0	32	0.0	-71.83	287.64	-3.66	-75.49
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=C(Cl)C=N1	REAL250004956854	0	25	0.0	-72.51	253.67	-3.36	-75.87
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@]12CCC[C@H]1CC(=O)C2	REAL250004956855	0	36	0.0	-73.91	294.12	-0.99	-74.90
NC(CC1=CC=CC(F)=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956856	0	35	0.0	-67.73	307.99	-2.68	-70.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004956857	0	42	1.0	-73.70	318.17	-2.08	-75.78
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C2=CC=CC=C21	REAL250004956858	0	40	1.0	-103.98	317.14	-1.01	-104.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004956859	0	39	1.0	-99.75	300.11	-2.90	-102.65
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004956860	0	37	1.0	-71.54	301.78	-1.91	-73.45
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC(C2CCC2)[NH2+]C1	REAL250004956861	0	43	1.0	-80.71	329.72	-0.73	-81.44
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956862	0	30	0.0	-67.80	266.97	-3.19	-70.99
CC(C)CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC[NH2+]CC1	REAL250004956863	0	45	1.0	-95.03	326.72	-0.47	-95.50
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC(F)(F)C1	REAL250004956864	0	32	0.0	-64.68	284.75	-4.33	-69.01
[NH3+]CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004956864	1	33	1.0	-82.51	280.70	-3.87	-86.38
C=CCOCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC[NH2+]C1	REAL250004956865	0	41	1.0	-85.68	334.39	-2.62	-88.30
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956866	0	33	0.0	-68.00	280.71	-6.22	-74.22
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC[NH2+]CC1	REAL250004956867	0	40	1.0	-87.71	311.81	-1.88	-89.59
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCCCC2	REAL250004956868	0	43	1.0	-75.18	326.58	-1.25	-76.43
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956869	0	35	0.0	-69.14	302.68	-4.95	-74.09
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1CC	REAL250004956870	0	36	0.0	-71.45	309.46	-1.41	-72.86
N#CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1	REAL250004956871	0	31	0.0	-68.71	294.07	-0.15	-68.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOCC2=C1	REAL250004956872	0	35	0.0	-73.68	299.12	-1.07	-74.75
CCOCC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004956873	0	33	0.0	-73.94	308.57	-3.60	-77.54
CC1=NN=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])N1C	REAL250004956874	0	35	0.0	-73.81	304.58	-0.92	-74.73
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956875	0	36	0.0	-66.21	296.31	-5.32	-71.53
[NH3+]CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004956875	1	37	1.0	-78.75	297.73	-5.21	-83.96
COC(=O)[C@@]1(N)C[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956876	0	35	0.0	-64.35	298.05	-4.54	-68.89
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004956876	1	36	1.0	-93.25	305.36	-4.47	-97.72
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@@H]2CCCC[C@@H]21	REAL250004956877	0	38	0.0	-70.79	298.60	-1.93	-72.72
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=NN=NN2C1	REAL250004956878	0	32	0.0	-65.61	277.83	-3.52	-69.13
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1F	REAL250004956879	0	32	0.0	-79.10	291.17	-0.66	-79.76
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004956880	0	34	1.0	-73.07	283.33	-3.88	-76.95
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=C(Cl)S1	REAL250004956881	0	30	1.0	-97.25	291.63	-3.61	-100.86
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1N=NN=C1C1CC1	REAL250004956882	0	32	0.0	-74.71	289.55	-2.66	-77.37
CCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956883	0	30	0.0	-76.04	285.70	-2.13	-78.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=N1	REAL250004956884	0	29	0.0	-70.23	270.07	-1.75	-71.98
CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCOCC1	REAL250004956885	0	40	0.0	-67.90	308.73	-1.70	-69.60
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1CCC(=O)NC1	REAL250004956886	0	37	0.0	-70.48	307.24	-3.57	-74.05
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1CCC1	REAL250004956887	0	33	0.0	-70.90	289.44	-1.17	-72.07
[NH3+]CCS(=O)(=O)[N-]C(=O)C(F)CC1CCCC1	REAL250004956888	0	36	0.0	-68.96	297.72	-0.20	-69.16
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=O)NCCC2=C1	REAL250004956889	0	35	0.0	-72.78	304.95	-2.69	-75.47
CC(C)N1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1=O	REAL250004956890	0	40	0.0	-66.88	321.25	-1.47	-68.35
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCCO2	REAL250004956891	0	35	0.0	-73.05	290.40	-2.23	-75.28
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004956892	0	33	1.0	-73.31	276.33	-3.03	-76.34
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CNC(=O)C2=C1	REAL250004956893	0	32	0.0	-85.23	287.61	-3.66	-88.89
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNC(=O)CC12CCC2	REAL250004956894	0	38	0.0	-71.63	306.61	-3.36	-74.99
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCC2(CCC2)O1	REAL250004956895	0	41	0.0	-72.87	327.67	0.19	-72.68
COC1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C[C@H]12	REAL250004956896	0	38	0.0	-69.42	308.35	-1.59	-71.01
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2(CC[NH2+]C2)CC1	REAL250004956897	0	43	1.0	-103.38	326.63	-1.39	-104.77
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC[NH3+])C[NH2+]C1	REAL250004956898	0	34	1.0	-89.43	282.94	-3.48	-92.91
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004956899	0	37	1.0	-111.54	306.37	-1.07	-112.61
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956900	0	39	1.0	-89.31	303.88	-2.45	-91.76
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1CCC2=CC=CC=C21	REAL250004956901	0	34	0.0	-70.22	287.60	0.72	-69.50
CC1(C)C2CCC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC2	REAL250004956902	0	43	0.0	-67.85	320.39	0.64	-67.21
CC1=CC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C2O1	REAL250004956903	0	33	0.0	-77.29	292.43	-0.03	-77.32
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)CC1	REAL250004956904	0	40	0.0	-69.21	313.79	0.63	-68.58
CCC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956905	0	38	0.0	-79.70	323.23	0.98	-78.72
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(Cl)C=C1	REAL250004956906	0	32	0.0	-65.88	296.86	-3.00	-68.88
C=CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC[NH2+]CC1	REAL250004956907	0	40	1.0	-92.19	302.97	-2.24	-94.43
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004956908	0	40	1.0	-74.80	311.20	-1.80	-76.60
[NH3+]CCS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004956909	0	32	1.0	-80.08	288.71	-2.90	-82.98
[NH3+]CCS(=O)(=O)[N-]C(=O)CNCCC(F)(F)F	REAL250004956909	1	31	0.0	-66.63	285.71	-4.26	-70.89
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=CSC2=CC=C1	REAL250004956910	0	30	0.0	-73.53	278.04	0.13	-73.40
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC2CC2)=C1	REAL250004956911	0	38	0.0	-75.83	328.41	0.66	-75.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004956912	0	40	1.0	-75.25	310.25	-1.79	-77.04
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004956913	0	40	1.0	-73.06	312.97	-1.50	-74.56
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004956914	0	40	1.0	-95.65	323.14	-1.35	-97.00
COC1NC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1F	REAL250004956915	0	36	0.0	-66.92	302.58	-5.80	-72.72
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC2CCC1C2	REAL250004956916	0	39	0.0	-66.50	305.43	-2.60	-69.10
[NH3+]CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004956916	1	40	1.0	-76.45	303.00	-2.25	-78.70
CC(F)(F)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956917	0	33	0.0	-73.98	298.59	0.37	-73.61
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2C=CSC2=C1	REAL250004956918	0	30	0.0	-74.25	282.29	0.22	-74.03
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=CO1	REAL250004956919	0	33	0.0	-73.72	293.16	-1.03	-74.75
CC1=NC=C2CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC2=N1	REAL250004956920	0	38	0.0	-68.21	319.57	-0.95	-69.16
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956921	0	32	1.0	-84.48	281.43	-5.23	-89.71
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956921	1	31	0.0	-69.35	278.14	-5.56	-74.91
C=CCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC[NH2+]CC1	REAL250004956922	0	43	1.0	-78.40	314.25	-0.86	-79.26
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004956923	0	37	1.0	-74.19	297.28	-2.27	-76.46
CC1=CC(C)=CC(C(N)C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956924	0	38	0.0	-71.13	322.92	-2.19	-73.32
COC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(C)=N1	REAL250004956925	0	33	0.0	-69.71	294.37	-3.82	-73.53
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CCCC1CCC2	REAL250004956926	0	37	0.0	-70.97	291.33	-0.08	-71.05
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCNS1(=O)=O	REAL250004956927	0	35	0.0	-73.84	298.95	-6.61	-80.45
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1COCCO1	REAL250004956928	0	32	0.0	-72.32	272.77	-3.66	-75.98
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004956929	0	33	1.0	-84.16	274.07	-3.35	-87.51
CN1N=CC2=C1CCNC2C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956930	0	36	0.0	-73.81	306.24	-4.68	-78.49
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC1C1=CC=CC=C1	REAL250004956931	0	39	0.0	-67.46	330.58	-1.58	-69.04
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004956932	0	40	1.0	-93.39	304.52	-1.98	-95.37
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC(C(F)F)C1	REAL250004956933	0	32	0.0	-73.88	279.38	-4.29	-78.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004956933	1	33	1.0	-87.41	282.38	-4.06	-91.47
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956934	0	39	0.0	-65.08	308.86	-2.20	-67.28
CC(C)(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)(F)F	REAL250004956935	0	35	0.0	-64.43	284.71	-1.19	-65.62
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC=CBr	REAL250004956936	0	27	0.0	-65.94	263.56	-1.51	-67.45
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)C=N1	REAL250004956937	0	32	0.0	-69.54	278.37	-1.71	-71.25
CC1=CC(F)=CC(C(C)C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004956938	0	36	0.0	-70.59	312.53	0.68	-69.91
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2=CC=NN21	REAL250004956939	0	34	0.0	-71.23	288.12	-1.67	-72.90
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCC2=C1	REAL250004956940	0	33	0.0	-71.70	285.93	-1.06	-72.76
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956941	0	37	0.0	-72.85	299.44	-1.64	-74.49
CC1=NC(C2CC2)=NC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956942	0	35	0.0	-67.27	304.13	-0.90	-68.17
CCC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=N1	REAL250004956943	0	34	0.0	-66.74	295.10	-1.98	-68.72
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956944	0	38	1.0	-80.45	318.27	-3.77	-84.22
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004956945	0	38	1.0	-108.76	310.31	-1.48	-110.24
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2CC1C1C2C1(F)F	REAL250004956946	0	35	0.0	-69.95	290.87	0.00	-69.95
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CC[NH2+]C1CCCCC2	REAL250004956947	0	43	1.0	-78.57	317.68	-1.93	-80.50
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004956948	0	39	1.0	-107.04	307.17	-3.00	-110.04
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004956949	0	37	1.0	-104.40	306.53	-2.32	-106.72
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCCCC1	REAL250004956950	0	38	0.0	-68.17	289.38	-2.76	-70.93
[NH3+]CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004956950	1	39	1.0	-82.62	283.45	-2.99	-85.61
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC[NH2+]CC1	REAL250004956951	0	42	1.0	-79.60	314.08	-1.92	-81.52
CC1=CC(C)=C(C(N)C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1	REAL250004956952	0	41	0.0	-68.77	318.39	-1.07	-69.84
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004956953	0	36	1.0	-85.10	311.84	-3.91	-89.01
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004956954	0	37	1.0	-76.07	284.95	-2.33	-78.40
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL250004956955	0	34	0.0	-71.17	286.48	-0.27	-71.44
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=NC(C)=N1	REAL250004956956	0	31	0.0	-70.95	279.76	-2.69	-73.64
CCC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1Cl	REAL250004956957	0	33	0.0	-71.07	302.66	-1.17	-72.24
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(=O)NC2=NC=CC=C21	REAL250004956958	0	34	0.0	-73.65	299.31	-3.18	-76.83
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2CCCCO2)CC1	REAL250004956959	0	38	0.0	-69.04	308.97	-0.88	-69.92
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CN=CC=N1	REAL250004956960	0	29	0.0	-71.53	269.94	-3.40	-74.93
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCCC2)N=C1	REAL250004956961	0	37	0.0	-71.26	312.62	-0.81	-72.07
CCCC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004956962	0	32	0.0	-72.95	296.03	-2.08	-75.03
CC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1Cl	REAL250004956963	0	30	0.0	-71.15	281.17	-1.91	-73.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C(F)C(F)=C1	REAL250004956964	0	26	0.0	-64.43	253.09	-2.95	-67.38
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC2=CC=CC=C21	REAL250004956965	0	34	0.0	-70.20	287.52	0.75	-69.45
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956966	0	28	0.0	-82.64	269.98	-2.90	-85.54
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC2=C1	REAL250004956967	0	32	0.0	-76.87	281.23	-1.30	-78.17
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1C[C@@H]2COC[C@H]12	REAL250004956968	0	35	0.0	-67.78	284.78	-2.36	-70.14
COC1=CC=C(C(C)=CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956969	0	38	0.0	-68.71	327.16	0.01	-68.70
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1N=NC(C2CC2)=N1	REAL250004956970	0	32	0.0	-74.00	291.54	-3.01	-77.01
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956971	0	28	0.0	-70.88	265.50	-2.40	-73.28
[NH3+]CCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004956972	0	34	1.0	-98.57	285.58	-3.82	-102.39
NC(CC1=CC=CS1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956973	0	32	0.0	-65.36	294.47	-3.63	-68.99
[NH3+]CCCCCCCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956974	0	47	1.0	-105.49	377.70	-0.72	-106.21
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CC(F)=CC=C21	REAL250004956975	0	33	0.0	-72.02	293.24	1.14	-70.88
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2OC=CC2=C1	REAL250004956976	0	29	0.0	-71.65	267.72	-3.88	-75.53
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1C1CC1(F)F	REAL250004956977	0	31	0.0	-72.25	287.18	-1.06	-73.31
CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1CCC1	REAL250004956978	0	39	0.0	-67.75	307.60	0.28	-67.47
C#CCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC[NH2+]CC1	REAL250004956979	0	38	1.0	-84.99	303.71	-1.50	-86.49
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)CN1	REAL250004956980	0	32	0.0	-74.70	284.92	-8.50	-83.20
CN1C=C2C(=N1)CCNC2C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956981	0	36	0.0	-72.17	305.57	-4.71	-76.88
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCOCC2	REAL250004956982	0	41	1.0	-77.12	318.31	-3.63	-80.75
CC1(C)OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])C2	REAL250004956983	0	41	1.0	-107.21	324.76	-4.60	-111.81
NOC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956984	0	36	0.0	-71.63	313.07	-1.46	-73.09
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCOC2=C1	REAL250004956985	0	34	0.0	-77.98	294.13	-3.07	-81.05
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956986	0	33	0.0	-71.43	290.43	-1.31	-72.74
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004956987	0	33	0.0	-70.30	290.57	-1.27	-71.57
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC(Cl)=C1	REAL250004956988	0	30	0.0	-69.75	289.62	-1.35	-71.10
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2CCC(C2)C1	REAL250004956989	0	37	0.0	-69.76	287.47	-0.21	-69.97
CC1=CC2=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C2C=C1	REAL250004956990	0	35	0.0	-70.89	308.06	-0.11	-71.00
COC1=C(F)C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1F	REAL250004956991	0	31	0.0	-75.40	289.40	-1.61	-77.01
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C2=COC=C2)=C1	REAL250004956992	0	33	0.0	-70.99	299.57	-1.35	-72.34
CCCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])OC=N1	REAL250004956993	0	32	0.0	-70.63	283.49	-4.45	-75.08
CC1(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])CCS1(=O)=O	REAL250004956994	0	36	0.0	-71.60	302.49	-4.39	-75.99
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004956995	0	32	0.0	-72.57	278.89	-1.82	-74.39
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004956996	0	33	0.0	-74.77	286.72	-2.85	-77.62
CCCC1=CC=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004956997	0	39	0.0	-68.75	332.17	1.65	-67.10
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC1=O	REAL250004956998	0	36	0.0	-82.16	308.78	-1.02	-83.18
C=CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCOCC1	REAL250004956999	0	38	0.0	-64.56	295.87	-2.22	-66.78
CCCCC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004957000	0	35	0.0	-72.82	317.53	-1.30	-74.12
CN1C=CC(N2C=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2)=N1	REAL250004957001	0	34	0.0	-82.89	310.75	-0.07	-82.96
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)CF)C=C1	REAL250004957002	0	32	0.0	-78.56	294.19	-0.51	-79.07
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=CNC2=CN=C1	REAL250004957003	0	30	0.0	-77.22	269.18	-2.95	-80.17
CC1(C)CCC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004957004	0	42	0.0	-68.51	317.27	0.21	-68.30
N#CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1C(F)(F)F	REAL250004957005	0	28	0.0	-63.01	274.00	-1.69	-64.70
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CC(CO1)CCC2	REAL250004957006	0	35	0.0	-71.55	279.98	-2.42	-73.97
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC(C(F)F)CC1	REAL250004957007	0	38	0.0	-67.38	308.46	-3.39	-70.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C(F)F)CC1	REAL250004957007	1	39	1.0	-93.16	311.59	-3.11	-96.27
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])C2	REAL250004957008	0	38	1.0	-104.35	310.72	-5.05	-109.40
NC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(Cl)=C1	REAL250004957009	0	26	0.0	-66.90	263.64	-3.57	-70.47
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957010	0	31	0.0	-67.66	277.64	-5.61	-73.27
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C2N1	REAL250004957011	0	39	0.0	-68.64	323.19	-0.41	-69.05
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004957012	0	40	1.0	-87.19	317.80	-1.45	-88.64
NC1=CC=C2NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC2=C1	REAL250004957013	0	33	0.0	-73.47	293.88	-3.55	-77.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CCOC1CCOC2	REAL250004957014	0	36	0.0	-71.11	289.03	-3.05	-74.16
CC(=O)CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCC1	REAL250004957015	0	38	0.0	-80.56	309.23	-0.23	-80.79
[NH3+]CCS(=O)(=O)[N-]C(=O)C(C1CC1)C1CCCO1	REAL250004957016	0	38	0.0	-66.76	310.07	-0.81	-67.57
CCC1=CN2C(=N1)C=CC=C2C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957017	0	36	0.0	-72.25	311.38	0.97	-71.28
N#CC1CCCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957018	0	37	0.0	-77.66	304.04	-0.32	-77.98
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCN2C=NC=C2C1	REAL250004957019	0	37	0.0	-72.82	306.39	0.33	-72.49
[NH3+]CCS(=O)(=O)[N-]C(=O)CCCCCN1C=NN=N1	REAL250004957020	0	37	0.0	-79.90	323.20	-1.04	-80.94
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=NC=C(F)C=N1	REAL250004957021	0	31	0.0	-68.69	285.59	-2.50	-71.19
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2NC(=O)NCC2=C1	REAL250004957022	0	34	0.0	-72.47	299.68	-4.06	-76.53
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCOC2)C=C1	REAL250004957023	0	38	0.0	-72.17	319.58	-0.52	-72.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCCC2	REAL250004957024	0	36	0.0	-69.97	297.51	-0.52	-70.49
CC1=CC=CN2N=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C12	REAL250004957025	0	33	0.0	-74.41	285.46	-0.90	-75.31
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=CN=NN21	REAL250004957026	0	29	0.0	-72.76	265.48	-2.50	-75.26
CC1=C2N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CN2N=C1	REAL250004957027	0	32	0.0	-70.72	290.52	-1.68	-72.40
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCC2=CC=CC=C21	REAL250004957028	0	39	0.0	-70.73	317.69	-1.26	-71.99
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C[NH3+])=C1	REAL250004957029	0	40	1.0	-104.67	336.51	-1.17	-105.84
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C[NH3+])C=C1	REAL250004957030	0	40	1.0	-112.03	336.51	-1.16	-113.19
CC(C1=CC=CC=C1)C(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957031	0	38	0.0	-66.02	317.26	-2.02	-68.04
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004957032	0	37	1.0	-96.52	306.43	-3.02	-99.54
CCC(C1=CC=CC=C1)C(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957033	0	41	0.0	-66.96	327.10	-1.63	-68.59
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004957034	0	37	1.0	-83.71	285.13	-2.78	-86.49
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004957035	0	37	1.0	-106.33	288.93	-1.73	-108.06
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCCO1	REAL250004957036	0	36	0.0	-72.06	293.80	-5.29	-77.35
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004957037	0	37	1.0	-91.23	293.04	-2.54	-93.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2SN=CC2=CC=C1	REAL250004957038	0	29	0.0	-79.49	275.38	-0.99	-80.48
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(F)F)C=N1	REAL250004957039	0	29	0.0	-72.73	275.47	-2.13	-74.86
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004957040	0	39	1.0	-92.60	320.59	-1.89	-94.49
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNCCS(=O)(=O)C1	REAL250004957041	0	35	0.0	-72.47	291.45	-7.80	-80.27
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CCCO1	REAL250004957042	0	31	0.0	-67.12	274.50	-3.19	-70.31
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2=C1N=CS2	REAL250004957043	0	33	0.0	-71.97	291.77	-1.39	-73.36
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(N2C=NC=N2)CC1	REAL250004957044	0	30	0.0	-67.56	271.46	-0.48	-68.04
CC1(C)CCC(F)(F)CC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957045	0	39	0.0	-63.70	305.72	-0.16	-63.86
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957046	0	33	0.0	-72.86	292.72	-1.03	-73.89
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957047	0	30	0.0	-70.13	273.91	-0.91	-71.04
CC1=C(C#N)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(C)S1	REAL250004957048	0	31	0.0	-76.27	299.09	-0.59	-76.86
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C([N+](=O)[O-])=C1	REAL250004957049	0	32	0.0	-80.90	291.28	0.59	-80.31
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=NNC1=O	REAL250004957050	0	29	0.0	-66.31	265.91	-5.10	-71.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CN2N=N1	REAL250004957051	0	29	0.0	-77.99	267.34	-2.94	-80.93
CC1CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC1C	REAL250004957052	0	42	0.0	-67.70	315.22	0.43	-67.27
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=CC2=NC=CC=C21	REAL250004957053	0	31	0.0	-71.21	277.15	-2.77	-73.98
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCC2CC21	REAL250004957054	0	36	0.0	-69.95	289.26	-3.29	-73.24
[NH3+]CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004957054	1	37	1.0	-87.60	291.84	-3.21	-90.81
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCN1C1=CN=CC=N1	REAL250004957055	0	37	0.0	-68.20	307.89	-3.88	-72.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=CC=C1	REAL250004957056	0	31	0.0	-71.36	277.71	-0.05	-71.41
COC(=O)C1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1C	REAL250004957057	0	33	0.0	-69.66	286.78	-1.27	-70.93
[NH3+]CCS(=O)(=O)[N-]C(=O)C=C1C2CC3CC(C2)CC1C3	REAL250004957058	0	42	0.0	-70.21	319.60	1.24	-68.97
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957059	0	33	0.0	-66.12	286.48	-0.49	-66.61
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1F	REAL250004957060	0	36	0.0	-78.56	308.76	0.78	-77.78
CC(C)C1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957061	0	36	0.0	-76.44	310.12	0.82	-75.62
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(F)C2=CC=CC=C2C=C1	REAL250004957062	0	33	0.0	-79.21	295.15	1.15	-78.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1=CC=CC=C1	REAL250004957063	0	33	0.0	-72.17	296.78	-0.32	-72.49
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004957064	0	36	1.0	-103.88	308.59	-2.53	-106.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004957065	0	40	1.0	-71.76	324.45	-0.33	-72.09
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957066	0	30	0.0	-67.18	277.58	-2.04	-69.22
CCN1C(C)=NN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1=O	REAL250004957067	0	36	0.0	-83.05	318.55	-1.33	-84.38
COCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC=CCC1	REAL250004957068	0	38	0.0	-71.81	310.82	-1.65	-73.46
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CCOC1	REAL250004957069	0	38	0.0	-67.70	313.66	-0.71	-68.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CCCO1	REAL250004957070	0	35	0.0	-69.58	290.65	-1.50	-71.08
CN1C=C(CC(N)C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004957071	0	35	0.0	-70.13	307.23	-4.97	-75.10
CC1(C)C[NH2+]CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004957072	0	40	1.0	-99.52	315.24	-2.83	-102.35
COCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC[NH2+]CC1	REAL250004957073	0	43	1.0	-86.85	318.04	-3.09	-89.94
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCC1	REAL250004957074	0	43	1.0	-81.48	324.68	-0.70	-82.18
CN1C=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=O	REAL250004957075	0	29	0.0	-79.52	263.55	-2.32	-81.84
C=CCCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957076	0	42	0.0	-68.48	333.04	0.86	-67.62
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957077	0	39	0.0	-68.62	316.03	0.65	-67.97
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2(C1)CCOCC2	REAL250004957078	0	40	0.0	-67.33	315.18	-5.05	-72.38
[NH3+]CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(C1)CCOCC2	REAL250004957078	1	41	1.0	-89.99	318.55	-4.80	-94.79
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004957079	0	34	1.0	-86.05	278.43	-5.64	-91.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004957080	0	41	1.0	-106.33	324.33	-1.11	-107.44
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004957081	0	33	1.0	-97.29	282.42	-3.66	-100.95
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004957081	1	32	0.0	-72.31	279.34	-5.04	-77.35
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCOC(=O)C2=C1	REAL250004957082	0	34	0.0	-83.91	301.15	-0.20	-84.11
CC1(C)[NH2+]CCC1C(F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957083	0	39	1.0	-87.30	306.36	-2.48	-89.78
CNC(=O)N1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004957084	0	39	0.0	-73.52	319.37	-3.29	-76.81
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957085	0	38	1.0	-84.58	298.39	-3.07	-87.65
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCC[NH2+]1	REAL250004957086	0	39	1.0	-86.59	300.45	-2.15	-88.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004957087	0	40	1.0	-73.57	313.31	-1.53	-75.10
CC1=CC2=CC=CN=C2C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957088	0	35	0.0	-83.05	305.83	0.29	-82.76
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2N=CC=CN12	REAL250004957089	0	29	0.0	-81.07	265.51	0.01	-81.06
C[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(F)C=C1	REAL250004957090	0	33	0.0	-67.44	291.11	0.01	-67.43
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL250004957091	0	37	0.0	-70.65	311.39	1.23	-69.42
CCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC(F)(F)F	REAL250004957092	0	35	0.0	-68.27	293.05	-0.76	-69.03
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004957093	0	37	1.0	-86.69	297.81	-2.53	-89.22
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957094	0	38	0.0	-66.07	310.85	-3.35	-69.42
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957094	1	39	1.0	-77.76	313.39	-2.99	-80.75
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC2(CCC2)C1	REAL250004957095	0	39	0.0	-68.52	318.90	-2.58	-71.10
[NH3+]CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004957095	1	40	1.0	-78.54	315.81	-2.14	-80.68
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(CC2F)C1	REAL250004957096	0	31	0.0	-69.63	273.22	-0.81	-70.44
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN2CC(F)CC2=C1	REAL250004957097	0	31	0.0	-80.89	279.57	-2.57	-83.46
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004957098	0	40	1.0	-80.38	299.44	-2.98	-83.36
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCNC2C1C2(F)F	REAL250004957099	0	33	0.0	-71.45	281.98	-3.86	-75.31
CC(N)(C(=O)[N-]S(=O)(=O)CC[NH3+])C(F)(F)F	REAL250004957100	0	28	0.0	-67.13	258.09	-5.51	-72.64
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC2=CC=CC=C21	REAL250004957102	0	36	0.0	-71.86	303.53	1.63	-70.23
COC1=CC=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004957103	0	36	0.0	-70.05	315.58	-3.01	-73.06
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957104	0	36	0.0	-69.73	306.12	0.62	-69.11
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004957105	0	33	0.0	-67.35	288.75	-3.79	-71.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004957106	0	40	1.0	-89.74	318.56	-2.60	-92.34
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1CC(F)F	REAL250004957107	0	33	0.0	-70.86	300.29	-1.88	-72.74
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN1C1CCC1	REAL250004957108	0	37	0.0	-71.16	313.40	-0.79	-71.95
COCCOCC=CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957109	0	35	0.0	-74.68	310.19	-3.67	-78.35
CN1N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=C1CCOC2	REAL250004957110	0	35	0.0	-78.34	300.82	-3.55	-81.89
CC[C@H](CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)C	REAL250004957111	0	38	0.0	-66.59	291.06	-0.69	-67.28
CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])N1C=NC=N1	REAL250004957112	0	32	0.0	-66.68	279.69	-0.76	-67.44
CC1=NN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=C1C	REAL250004957113	0	36	0.0	-75.15	309.38	-1.52	-76.67
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004957114	0	36	1.0	-80.35	286.80	-2.98	-83.33
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004957115	0	40	1.0	-109.90	308.86	-3.05	-112.95
CC1=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])SC=C1	REAL250004957116	0	30	0.0	-68.88	277.17	-0.87	-69.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2N=CC=C2C=C1	REAL250004957117	0	30	0.0	-73.54	272.54	-1.37	-74.91
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2=NN=CN21	REAL250004957118	0	33	0.0	-68.99	279.73	-0.29	-69.28
CC1(C)CCCC(CC(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004957119	0	40	0.0	-71.76	316.63	-0.54	-72.30
[NH3+]CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004957120	0	37	1.0	-75.02	292.08	-2.12	-77.14
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004957121	0	38	1.0	-99.31	295.95	-1.73	-101.04
CC(=O)C1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004957122	0	28	0.0	-75.94	276.95	-3.71	-79.65
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957123	0	34	0.0	-71.86	290.12	-2.61	-74.47
COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CN=C1	REAL250004957124	0	33	0.0	-75.97	294.78	-2.30	-78.27
CCSC1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004957125	0	40	0.0	-67.75	332.91	0.92	-66.83
CC1=CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])=CC(C)=N1	REAL250004957126	0	38	0.0	-68.52	327.28	-0.31	-68.83
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCOCC2	REAL250004957127	0	41	1.0	-93.78	319.27	-4.16	-97.94
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(CC1)OC2	REAL250004957128	0	41	1.0	-110.36	317.69	-4.38	-114.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004957129	0	36	0.0	-68.77	303.53	-1.25	-70.02
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC(=O)N1	REAL250004957130	0	33	0.0	-70.46	293.82	-2.97	-73.43
CC1=NN(C2CCC2)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957131	0	37	0.0	-74.53	311.11	-1.02	-75.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCC2	REAL250004957132	0	33	0.0	-71.56	283.24	-1.11	-72.67
CCC1=C(C)SC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957133	0	33	0.0	-70.88	293.60	-0.20	-71.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(OC(F)(F)F)C1	REAL250004957134	0	31	0.0	-65.45	286.67	-2.71	-68.16
CC1=CC2=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C2C=C1	REAL250004957135	0	36	0.0	-73.83	312.84	1.77	-72.06
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C2COCCC2=C1	REAL250004957136	0	38	0.0	-70.12	321.42	-0.48	-70.60
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CC=C2CCOCC2=C1	REAL250004957137	0	38	0.0	-70.89	321.49	-0.48	-71.37
CS(=O)(=O)C1=COC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957138	0	30	0.0	-79.63	290.87	-5.79	-85.42
CCN1N=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1C	REAL250004957139	0	32	0.0	-71.64	283.16	-3.60	-75.24
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957140	0	38	0.0	-69.35	317.93	-4.97	-74.32
CCOCCC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957141	0	35	0.0	-69.38	297.66	-5.72	-75.10
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCOC(=O)CC1	REAL250004957142	0	33	0.0	-73.03	277.92	-1.79	-74.82
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCC(F)(F)C1	REAL250004957143	0	36	0.0	-68.08	298.74	-0.20	-68.28
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CC(C(F)F)C1	REAL250004957144	0	33	0.0	-68.82	289.51	-0.59	-69.41
NC(CC1CCOCC1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957145	0	40	1.0	-80.68	316.62	-4.65	-85.33
[NH3+]CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004957145	1	40	1.0	-80.68	316.62	-4.65	-85.33
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004957146	0	32	0.0	-70.08	284.41	-8.59	-78.67
NC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CS(=O)(=O)C1	REAL250004957146	1	32	0.0	-70.08	284.41	-8.59	-78.67
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004957147	0	34	1.0	-96.17	282.56	-5.97	-102.14
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2CCCCC12	REAL250004957148	0	43	1.0	-82.28	328.06	-1.37	-83.65
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN(C)C1=O	REAL250004957149	0	33	0.0	-69.56	291.21	-1.71	-71.27
CC1=CC(Cl)=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004957150	0	27	0.0	-71.58	272.13	-0.95	-72.53
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957151	0	38	1.0	-75.62	295.01	-3.45	-79.07
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957151	1	38	1.0	-75.62	295.01	-3.45	-79.07
COC1=CC=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957152	0	37	1.0	-120.14	313.53	-2.72	-122.86
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004957153	0	32	0.0	-67.98	277.20	-4.60	-72.58
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004957154	0	32	0.0	-66.25	277.07	-4.38	-70.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004957154	1	32	0.0	-66.25	277.07	-4.38	-70.63
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004957155	0	40	1.0	-86.72	303.68	-3.05	-89.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC(=O)N(C2CC2)C1	REAL250004957156	0	38	0.0	-68.07	314.38	-1.56	-69.63
N#CC1=CN=C(Cl)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957157	0	27	0.0	-70.08	274.98	-2.29	-72.37
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C(=O)NC2	REAL250004957158	0	32	0.0	-90.05	281.98	-2.37	-92.42
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1Cl	REAL250004957159	0	33	0.0	-68.96	301.97	0.69	-68.27
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC2CC2)C=C1	REAL250004957160	0	37	0.0	-72.33	319.89	1.85	-70.48
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)CCCC2[NH3+]	REAL250004957161	0	40	1.0	-118.11	323.46	-1.34	-119.45
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957162	0	37	1.0	-108.12	301.41	-5.43	-113.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004957163	0	40	1.0	-87.32	306.73	-2.18	-89.50
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957164	0	32	0.0	-68.11	281.69	-6.02	-74.13
[NH3+]CCS(=O)(=O)[N-]C(=O)C12C[NH2+]CC1CCCCC2	REAL250004957165	0	43	1.0	-83.82	316.92	-1.84	-85.66
N#CC1=CC=C(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1	REAL250004957166	0	34	0.0	-69.26	315.47	0.65	-68.61
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCCCC2=C1	REAL250004957167	0	36	0.0	-70.79	303.36	-0.47	-71.26
CN1N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2=C1CC[NH2+]C2	REAL250004957168	0	37	1.0	-97.33	308.36	-3.54	-100.87
[NH3+]CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004957169	0	37	1.0	-106.91	317.52	-2.74	-109.65
[NH3+]CCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004957170	0	36	1.0	-91.62	290.07	-2.69	-94.31
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NN1CC1CC1	REAL250004957171	0	34	0.0	-72.35	289.61	-0.40	-72.75
CC1(C)COCCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957172	0	37	0.0	-66.44	288.60	-2.48	-68.92
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NN=CN21	REAL250004957173	0	29	0.0	-68.84	262.75	0.14	-68.70
C=CCOCC(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)(C)C	REAL250004957174	0	43	0.0	-65.96	341.35	0.26	-65.70
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004957175	0	39	1.0	-104.20	299.04	-3.30	-107.50
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004957176	0	37	1.0	-99.65	306.18	-4.97	-104.62
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C(F)(F)CC1	REAL250004957177	0	38	0.0	-68.55	301.99	-3.49	-72.04
NC1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC1(F)F	REAL250004957177	1	38	0.0	-68.55	301.99	-3.49	-72.04
CC(C)(C)[C@@H]1C[NH2+]C[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957178	0	45	1.0	-95.96	337.02	-1.45	-97.41
CN1N=CC(C(F)F)=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957179	0	30	0.0	-75.65	274.62	-2.09	-77.74
CC1=NN(C2CCC2)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957180	0	37	0.0	-74.29	313.76	-0.18	-74.47
CC1(C)CCCOC1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957181	0	40	0.0	-71.54	311.48	-0.89	-72.43
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCNC2=CC=CC=C21	REAL250004957182	0	36	0.0	-70.47	297.08	-0.87	-71.34
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957183	0	35	0.0	-72.52	296.21	-3.15	-75.67
NC1=CN=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(Cl)=C1	REAL250004957184	0	28	0.0	-74.06	268.80	-4.70	-78.76
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC(F)(F)CO1	REAL250004957185	0	31	0.0	-73.63	274.14	-2.11	-75.74
CC(=O)NC(COC(C)C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957186	0	40	0.0	-76.35	335.61	-3.40	-79.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004957187	0	32	1.0	-108.05	282.14	-5.02	-113.07
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004957188	0	37	1.0	-83.12	300.66	-1.17	-84.29
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957189	0	39	1.0	-93.23	320.78	-1.27	-94.50
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004957190	0	40	1.0	-94.89	295.03	-2.61	-97.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=C(F)C2=CC=CC=C21	REAL250004957191	0	32	0.0	-68.82	287.86	-0.80	-69.62
CCN1N=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004957192	0	33	0.0	-77.97	290.39	-2.14	-80.11
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957193	0	34	0.0	-76.14	291.91	0.43	-75.71
CC(C)(C)N1C=C(CC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004957194	0	39	0.0	-72.16	330.57	-0.76	-72.92
CCCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=NN1CC	REAL250004957195	0	38	0.0	-71.86	326.11	-2.11	-73.97
N#CC1=CC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=NN2C=C1	REAL250004957196	0	31	0.0	-74.73	293.26	-1.09	-75.82
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2N=NC=C2C=C1	REAL250004957197	0	29	0.0	-74.09	267.24	-2.66	-76.75
[NH3+]CCS(=O)(=O)[N-]C(=O)CCNC1=CN=CN=C1	REAL250004957198	0	33	0.0	-68.57	292.69	-3.58	-72.15
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C1	REAL250004957199	0	37	0.0	-68.85	304.45	0.37	-68.48
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC(F)(F)CC1	REAL250004957200	0	36	0.0	-67.97	293.45	-0.36	-68.33
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=NN2C1	REAL250004957201	0	34	0.0	-67.74	289.25	-2.00	-69.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=NSC2=CC=C1	REAL250004957202	0	29	0.0	-72.52	273.04	-1.13	-73.65
CN1C=C(OCC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004957203	0	31	0.0	-74.16	281.49	-3.00	-77.16
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1CC2	REAL250004957204	0	43	1.0	-95.45	312.81	-1.65	-97.10
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C[C@@H]2O1	REAL250004957205	0	38	1.0	-71.17	303.52	-3.81	-74.98
C[NH+](C)CCC1=CC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957206	0	42	1.0	-97.80	346.24	1.59	-96.21
[NH3+]CCS(=O)(=O)[N-]C(=O)CN1N=NC2=CC=CC=C21	REAL250004957207	0	32	0.0	-76.95	291.11	-2.47	-79.42
N[C@]1(C(=O)[N-]S(=O)(=O)CC[NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004957208	0	40	1.0	-84.76	299.09	-2.48	-87.24
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004957208	1	40	1.0	-84.76	299.09	-2.48	-87.24
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957209	0	39	0.0	-68.61	306.87	0.01	-68.60
[NH3+]CCS(=O)(=O)[N-]C(=O)C=CC1=CC=NC=C1	REAL250004957210	0	30	0.0	-70.35	272.75	-1.79	-72.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C12COC(C[NH3+])(C1)CCC2	REAL250004957211	0	41	1.0	-102.03	315.84	-4.48	-106.51
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2(C1)CC(F)(F)C2	REAL250004957212	0	37	1.0	-93.08	309.23	-2.95	-96.03
[NH3+]CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CC(F)(F)C2)C1	REAL250004957212	1	37	1.0	-93.08	309.23	-2.95	-96.03
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957213	0	39	1.0	-92.88	304.73	-2.89	-95.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004957214	0	37	1.0	-97.75	291.30	-2.06	-99.81
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C(=O)NCCN2N=C1	REAL250004957215	0	32	0.0	-84.50	283.78	-4.65	-89.15
NC1=CC=C(C2(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2)C=C1	REAL250004957216	0	36	0.0	-71.57	303.98	-0.86	-72.43
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004957217	0	37	1.0	-99.05	294.88	-4.29	-103.34
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004957218	0	37	1.0	-74.47	281.14	-3.11	-77.58
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2(CC([NH3+])C2)CC1	REAL250004957219	0	43	1.0	-106.62	332.82	-2.12	-108.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(=O)CC12CCC2	REAL250004957220	0	36	0.0	-66.47	295.45	-0.92	-67.39
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004957221	0	40	1.0	-101.31	313.01	-1.70	-103.01
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004957222	0	37	1.0	-88.40	303.58	-3.62	-92.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2=CC=CN=C2C1	REAL250004957223	0	33	0.0	-71.62	284.75	-1.27	-72.89
CN1C=C(C2=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CO2)C=N1	REAL250004957224	0	33	0.0	-74.18	307.51	-5.17	-79.35
CC(C)(C)C1=CC=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957225	0	38	0.0	-73.77	318.04	-0.70	-74.47
CC1=CN2C(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN=C2S1	REAL250004957226	0	30	0.0	-76.97	283.90	-0.71	-77.68
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCOC1	REAL250004957227	0	34	0.0	-66.63	280.36	-2.94	-69.57
CC1=CC2=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CN=C2C=C1	REAL250004957228	0	35	0.0	-70.95	308.08	-0.11	-71.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1COC2COCC21	REAL250004957229	0	33	0.0	-66.38	275.17	-4.92	-71.30
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCCC(=O)C2=C1	REAL250004957230	0	34	0.0	-79.76	301.34	-1.39	-81.15
CCC(CCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957231	0	42	0.0	-69.16	343.70	2.81	-66.35
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2(CC(=O)C2)CC1	REAL250004957232	0	39	0.0	-71.09	317.28	-0.24	-71.33
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC12CCC(F)(F)CC2	REAL250004957233	0	37	0.0	-67.67	309.48	0.37	-67.30
CC1CCOC1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957234	0	34	0.0	-72.78	284.41	-2.01	-74.79
COC(=O)C1=CSC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957235	0	30	0.0	-76.90	292.52	-1.56	-78.46
CC(C)(C)C1=CN=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957236	0	38	0.0	-70.13	316.88	-0.64	-70.77
COC1CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C1(C)C	REAL250004957237	0	40	0.0	-67.97	324.97	-1.42	-69.39
[NH3+]CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004957238	0	37	1.0	-74.45	295.77	-1.43	-75.88
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957239	0	32	0.0	-64.97	280.47	-4.72	-69.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2(F)F)C1	REAL250004957240	0	34	0.0	-71.51	296.47	-0.18	-71.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2C1C2(F)F	REAL250004957241	0	34	0.0	-73.27	286.38	-0.36	-73.63
C[C@H]1C2=CC=CC=C2O[C@H]1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957242	0	38	0.0	-74.52	318.46	0.14	-74.38
NC(CC1=CSC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957243	0	32	0.0	-68.03	291.75	-3.82	-71.85
CC(C)(C)[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957244	0	45	0.0	-62.18	320.82	0.65	-61.53
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C(F)F)=NN1C	REAL250004957245	0	33	0.0	-77.33	304.83	-2.20	-79.53
N[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])[C@@H]1CC2=CC=CC=C2O1	REAL250004957246	0	37	0.0	-71.25	316.80	-3.54	-74.79
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C2CCCC2)=NN1	REAL250004957247	0	37	0.0	-68.96	311.09	-1.76	-70.72
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCC(=O)N2	REAL250004957248	0	35	0.0	-70.89	299.41	-2.05	-72.94
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC2=C1CCNC2=O	REAL250004957249	0	34	0.0	-66.49	294.63	-4.55	-71.04
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=NC=C1C(F)F	REAL250004957250	0	32	0.0	-73.12	291.24	-1.64	-74.76
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2C1C2(F)F	REAL250004957251	0	31	0.0	-69.90	266.60	-1.08	-70.98
CC1=C(Cl)C=NN1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957252	0	30	0.0	-71.12	286.10	-2.17	-73.29
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC(C2CCCO2)O1	REAL250004957253	0	39	0.0	-72.46	321.76	-2.04	-74.50
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C21	REAL250004957254	0	32	0.0	-89.03	288.18	-2.52	-91.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2OCCCC2=C1	REAL250004957255	0	34	0.0	-71.39	294.14	-3.63	-75.02
[NH3+]CCS(=O)(=O)[N-]C(=O)CC12CCC(CC1)C2	REAL250004957256	0	37	0.0	-68.05	291.33	-0.05	-68.10
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC=CC2=CC=CC=C21	REAL250004957257	0	35	0.0	-70.71	299.76	0.97	-69.74
CCCOCCCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957258	0	36	0.0	-70.13	306.29	-1.95	-72.08
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN2C=NN=C2C=N1	REAL250004957259	0	28	0.0	-68.80	262.17	-1.78	-70.58
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=NC=CC=C12	REAL250004957260	0	32	0.0	-72.69	281.16	-0.85	-73.54
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2SC=CC2=CN=C1	REAL250004957261	0	29	0.0	-72.50	275.09	-1.58	-74.08
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957262	0	41	0.0	-67.51	312.94	-0.09	-67.60
COC1CC2(C1)CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C2	REAL250004957263	0	38	0.0	-68.63	316.81	-1.44	-70.07
CC1=CC2=C(OCC2)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957264	0	35	0.0	-80.14	301.75	0.21	-79.93
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCNC(=O)C1	REAL250004957265	0	37	0.0	-80.79	300.03	-3.73	-84.52
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CO1	REAL250004957266	0	37	0.0	-67.82	295.70	-2.24	-70.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCCC12CCC2	REAL250004957267	0	40	0.0	-67.14	301.77	0.51	-66.63
CC12CC(C(=O)[N-]S(=O)(=O)CC[NH3+])(CO1)CCC2	REAL250004957268	0	38	0.0	-69.27	300.46	-1.97	-71.24
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CCCC1C2(F)F	REAL250004957269	0	31	0.0	-70.27	274.54	-0.86	-71.13
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CCCCC1C2(F)F	REAL250004957270	0	34	0.0	-69.80	285.73	-0.41	-70.21
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C(C2CC2)C=CO1	REAL250004957271	0	31	0.0	-73.39	275.50	-1.13	-74.52
CN1C=NC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C21	REAL250004957272	0	33	0.0	-86.89	293.28	0.33	-86.56
CC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])CCCO1	REAL250004957273	0	34	0.0	-67.64	275.01	-1.98	-69.62
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2CCC(C2)C1	REAL250004957274	0	40	1.0	-85.00	299.10	-2.46	-87.46
[NH3+]CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004957274	1	40	1.0	-85.00	299.10	-2.46	-87.46
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])C([NH3+])C2	REAL250004957275	0	43	1.0	-98.19	315.16	-2.35	-100.54
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004957276	0	33	0.0	-74.54	293.42	-3.59	-78.13
CN1C=NC2=C1CCCC2C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957277	0	37	0.0	-77.09	308.42	0.40	-76.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CN2N=NC=C12	REAL250004957278	0	29	0.0	-69.98	265.37	-2.42	-72.40
N#CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCNC1	REAL250004957279	0	34	1.0	-84.86	284.09	-3.50	-88.36
N#CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC[NH2+]C1	REAL250004957279	1	34	1.0	-84.86	284.09	-3.50	-88.36
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C2C3CC1C(=O)C32	REAL250004957280	0	31	0.0	-76.77	269.33	-1.47	-78.24
NC1=C(F)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1F	REAL250004957281	0	29	0.0	-73.24	269.52	-3.10	-76.34
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957282	0	33	0.0	-72.05	290.71	-2.45	-74.50
CC1=NC=NC2=C1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2	REAL250004957283	0	38	0.0	-67.66	315.70	-0.35	-68.01
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957284	0	38	0.0	-68.85	303.33	-0.33	-69.18
CC(C)N(C)C(=O)CCC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957285	0	39	0.0	-68.93	323.15	-1.77	-70.70
CC1C(=O)N(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)C1C	REAL250004957286	0	36	0.0	-77.15	314.77	-2.35	-79.50
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CSC(Cl)=C1	REAL250004957287	0	27	0.0	-66.43	274.81	-1.00	-67.43
CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])CC(F)(F)F	REAL250004957288	0	32	0.0	-68.32	280.45	-1.23	-69.55
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957289	0	37	0.0	-69.76	306.19	0.26	-69.50
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004957290	0	36	1.0	-98.49	310.72	-4.39	-102.88
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(C)=C1C[NH3+]	REAL250004957291	0	39	1.0	-115.97	320.15	-2.10	-118.07
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC12CCC2	REAL250004957292	0	37	0.0	-69.35	295.40	-0.04	-69.39
CC1COC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C21	REAL250004957293	0	35	0.0	-79.99	301.15	0.18	-79.81
C[NH2+]CC1=C(C)C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C	REAL250004957294	0	42	1.0	-109.31	341.90	-0.23	-109.54
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957295	0	37	1.0	-98.00	300.64	-4.44	-102.44
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(C2CCC2)C1	REAL250004957296	0	37	0.0	-69.90	302.78	0.39	-69.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2CCOCC2=C1	REAL250004957297	0	34	0.0	-70.25	294.33	-2.89	-73.14
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004957298	0	37	1.0	-100.36	301.69	-5.30	-105.66
[NH3+]CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004957299	0	39	1.0	-90.31	319.67	-1.23	-91.54
[NH3+]CCS(=O)(=O)[N-]C(=O)C1COC2(C1)CC[NH2+]CC2	REAL250004957300	0	41	1.0	-95.96	321.42	-3.25	-99.21
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CCC1(F)F	REAL250004957301	0	39	1.0	-88.08	303.72	-2.19	-90.27
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957302	0	38	1.0	-75.49	301.29	-3.46	-78.95
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1COCC2=CC=CC=C21	REAL250004957303	0	38	0.0	-69.43	313.11	-0.73	-70.16
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CN12	REAL250004957304	0	33	0.0	-68.43	286.61	-1.14	-69.57
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCCCC1(F)F	REAL250004957305	0	39	0.0	-65.90	305.68	0.09	-65.81
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004957306	0	34	1.0	-83.76	274.62	-4.21	-87.97
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004957307	0	37	1.0	-97.00	292.09	-2.55	-99.55
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=NS1	REAL250004957308	0	28	0.0	-70.33	267.06	-5.73	-76.06
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957309	0	38	1.0	-75.51	301.34	-3.45	-78.96
CC12CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])(C1)CO2	REAL250004957310	0	35	0.0	-70.13	290.47	-2.40	-72.53
CC1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCS1(=O)=O	REAL250004957311	0	36	0.0	-73.71	308.89	-4.24	-77.95
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL250004957312	0	40	0.0	-69.38	304.31	0.39	-68.99
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004957313	0	40	1.0	-98.73	307.84	-1.94	-100.67
NC(CCC(F)(F)F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957314	0	32	1.0	-84.07	284.85	-4.27	-88.34
[NH3+]CCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004957314	1	32	1.0	-84.07	284.85	-4.27	-88.34
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C(CN)S1	REAL250004957315	0	32	1.0	-110.45	289.50	-5.48	-115.93
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C(C[NH3+])S1	REAL250004957315	1	32	1.0	-110.45	289.50	-5.48	-115.93
[NH3+]CCS(=O)(=O)[N-]C(=O)CCC12CCC(CC1)C2	REAL250004957316	0	40	0.0	-68.28	313.46	0.65	-67.63
[NH3+]CCS(=O)(=O)[N-]C(=O)CC12CC(C1)C(=O)NC2	REAL250004957317	0	35	0.0	-69.11	291.08	-4.10	-73.21
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC[NH2+]C1	REAL250004957318	0	37	1.0	-84.77	299.16	-2.57	-87.34
CCC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCC[NH2+]C1	REAL250004957319	0	39	1.0	-71.84	294.12	-1.60	-73.44
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=CC=C1	REAL250004957320	0	40	1.0	-89.32	326.35	-0.75	-90.07
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004957321	0	37	1.0	-74.36	296.26	-1.81	-76.17
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004957322	0	34	1.0	-75.73	269.25	-6.08	-81.81
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)N1	REAL250004957323	0	32	0.0	-71.48	287.59	-4.21	-75.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCOC2=C1	REAL250004957324	0	38	1.0	-112.41	314.51	-2.28	-114.69
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CN=C2)=N1	REAL250004957325	0	32	0.0	-69.93	294.24	-1.47	-71.40
CC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1C#N	REAL250004957326	0	30	0.0	-67.73	280.58	-2.07	-69.80
CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC[NH2+]C1	REAL250004957327	0	39	1.0	-94.31	300.78	-2.67	-96.98
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC=CCC1	REAL250004957328	0	37	1.0	-78.65	295.13	-2.69	-81.34
[NH3+]CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004957328	1	37	1.0	-78.65	295.13	-2.69	-81.34
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCSCC1	REAL250004957329	0	34	1.0	-74.07	275.28	-2.73	-76.80
[NH3+]CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004957329	1	34	1.0	-74.07	275.28	-2.73	-76.80
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2=CC=CC=C2N1	REAL250004957330	0	36	0.0	-69.58	305.04	-1.43	-71.01
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@]12CCCC[C@H]1[NH2+]CCC2	REAL250004957331	0	43	1.0	-73.04	316.64	-1.22	-74.26
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957332	0	32	0.0	-67.38	287.50	-4.41	-71.79
NC1=C(F)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1	REAL250004957333	0	29	0.0	-77.96	264.09	-3.19	-81.15
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(CC[NH3+])=N1	REAL250004957334	0	35	1.0	-113.15	311.42	-4.66	-117.81
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004957335	0	37	1.0	-98.44	298.33	-2.33	-100.77
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004957336	0	40	1.0	-85.73	304.75	-1.72	-87.45
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004957337	0	31	0.0	-75.49	289.17	-5.72	-81.21
NCC1=NC(CC(=O)[N-]S(=O)(=O)CC[NH3+])=CS1	REAL250004957337	1	31	0.0	-75.49	289.17	-5.72	-81.21
NCC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])S1	REAL250004957338	0	29	1.0	-109.83	272.90	-6.00	-115.83
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004957338	1	29	1.0	-109.83	272.90	-6.00	-115.83
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957339	0	32	0.0	-72.69	282.22	-5.44	-78.13
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957339	1	32	0.0	-72.69	282.22	-5.44	-78.13
[NH3+]CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004957340	0	42	1.0	-95.63	324.83	-1.62	-97.25
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957341	0	41	1.0	-94.39	312.58	-2.59	-96.98
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=C(C#N)C=C1	REAL250004957342	0	34	0.0	-67.19	305.50	0.33	-66.86
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957343	0	32	0.0	-71.43	280.96	-5.30	-76.73
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957343	1	32	0.0	-71.43	280.96	-5.30	-76.73
[NH3+]CCS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004957344	0	40	1.0	-100.26	323.95	-2.35	-102.61
COC1=CN=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957345	0	29	0.0	-71.44	266.05	-4.86	-76.30
CC1=CC=C(CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC[NH3+])C=C1	REAL250004957346	0	42	1.0	-101.36	343.86	-1.28	-102.64
CS(=O)(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957347	0	34	0.0	-76.05	307.72	-8.18	-84.23
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004957348	0	40	1.0	-101.39	312.71	-1.68	-103.07
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004957349	0	40	1.0	-99.90	320.19	-1.28	-101.18
[NH3+]CCS(=O)(=O)[N-]C(=O)C(F)C1CCOC1	REAL250004957350	0	31	0.0	-66.88	264.72	-3.51	-70.39
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004957351	0	37	0.0	-74.39	302.38	-0.99	-75.38
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=NO1	REAL250004957352	0	32	1.0	-112.77	285.15	-5.02	-117.79
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C2SN=CC2=C1	REAL250004957353	0	29	0.0	-69.07	277.01	-0.96	-70.03
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CO1	REAL250004957354	0	35	0.0	-74.24	290.53	-1.32	-75.56
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC2=NC=CN2C=C1	REAL250004957355	0	29	0.0	-74.56	267.79	-0.14	-74.70
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCCCC1(F)F	REAL250004957356	0	36	0.0	-66.14	297.15	-0.25	-66.39
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004957357	0	35	1.0	-75.84	295.87	-4.14	-79.98
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(CC(F)C2)C1	REAL250004957358	0	34	0.0	-70.06	289.97	-0.31	-70.37
CN1N=C2CC[NH2+]CC2=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957359	0	37	1.0	-89.25	303.94	-3.01	-92.26
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCNC2=CC=CC=C21	REAL250004957360	0	39	0.0	-68.10	317.26	-0.87	-68.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004957361	0	34	1.0	-98.20	281.64	-6.02	-104.22
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC([NH3+])CCO1	REAL250004957362	0	37	1.0	-88.03	294.40	-5.42	-93.45
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC([NH3+])CCO2	REAL250004957363	0	41	1.0	-112.66	324.91	-4.30	-116.96
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCC[NH2+]2)N=C1	REAL250004957364	0	38	1.0	-93.80	320.35	-2.95	-96.75
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004957365	0	37	1.0	-88.02	290.09	-3.14	-91.16
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=C(CC[NH3+])S1	REAL250004957366	0	35	1.0	-115.13	311.01	-4.73	-119.86
CC[NH2+]CC1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004957367	0	45	1.0	-102.78	350.58	-0.28	-103.06
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2(CCC2)CO1	REAL250004957368	0	41	1.0	-93.70	325.68	-2.39	-96.09
[NH3+]CCC1(CC(=O)[N-]S(=O)(=O)CC[NH3+])COCCO1	REAL250004957369	0	41	1.0	-106.54	320.35	-5.12	-111.66
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(C(C)[NH3+])=N1	REAL250004957370	0	34	0.0	-71.29	306.07	-5.08	-76.37
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(C(C)N)=N1	REAL250004957370	1	34	0.0	-71.29	306.07	-5.08	-76.37
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004957371	0	37	1.0	-84.67	291.34	-2.50	-87.17
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+][C@@H]2COC[C@H]2O1	REAL250004957372	0	38	0.0	-71.14	307.65	-6.28	-77.42
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]1CN[C@@H]2COC[C@H]2O1	REAL250004957372	1	38	0.0	-71.14	307.65	-6.28	-77.42
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2=NC=CC=C21	REAL250004957373	0	36	0.0	-70.43	296.91	-0.15	-70.58
CN1C=C(SCC(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004957374	0	31	0.0	-71.13	291.49	-2.27	-73.40
CC1(C)C[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957375	0	42	1.0	-90.59	313.04	-1.92	-92.51
[NH3+]CCS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004957376	0	37	1.0	-119.84	304.19	-2.00	-121.84
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=C(CCF)C=C1	REAL250004957377	0	33	0.0	-72.40	294.88	0.43	-71.97
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2=CSC=C2C1	REAL250004957378	0	31	0.0	-68.02	280.21	-0.56	-68.58
CC1=CN2C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC2=N1	REAL250004957379	0	33	0.0	-69.87	293.66	0.01	-69.86
NC(=O)C1=CC=C(F)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957380	0	31	0.0	-78.98	284.42	-4.30	-83.28
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004957381	0	35	1.0	-79.01	280.02	-5.04	-84.05
[NH3+]CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004957382	0	36	0.0	-67.60	305.22	-1.22	-68.82
NC1=C2C=CN(CC(=O)[N-]S(=O)(=O)CC[NH3+])C2=CC=C1	REAL250004957383	0	36	0.0	-73.41	315.78	-1.20	-74.61
COC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC=C1C[NH3+]	REAL250004957384	0	37	1.0	-109.51	314.27	-3.77	-113.28
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC2=CN=NN2C=C1	REAL250004957385	0	29	0.0	-70.30	266.82	-2.58	-72.88
CCC1=CC=CC(CC)=C1CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957386	0	42	0.0	-67.98	336.12	1.68	-66.30
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004957387	0	42	0.0	-68.43	310.51	0.28	-68.15
CC(C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004957388	0	42	0.0	-68.08	319.30	0.53	-67.55
CC1=NC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C2C=CNC2=N1	REAL250004957389	0	32	0.0	-75.86	287.39	-2.24	-78.10
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957390	0	34	0.0	-67.50	285.13	-4.52	-72.02
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(F)=C1	REAL250004957391	0	31	0.0	-76.93	286.31	-4.29	-81.22
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957392	0	36	0.0	-69.76	294.02	-0.50	-70.26
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC[NH3+])O1	REAL250004957393	0	37	1.0	-98.90	295.36	-3.41	-102.31
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004957394	0	36	1.0	-90.19	291.69	-2.66	-92.85
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004957395	0	36	0.0	-65.28	299.86	-4.13	-69.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNCC2=NC=CN2C1	REAL250004957395	1	36	0.0	-65.28	299.86	-4.13	-69.41
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004957396	0	31	1.0	-99.19	272.16	-3.81	-103.00
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004957396	1	31	1.0	-99.19	272.16	-3.81	-103.00
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004957397	0	37	1.0	-95.87	297.56	-3.14	-99.01
CC1(C)CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])CO1	REAL250004957398	0	37	0.0	-69.11	303.54	-2.02	-71.13
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)CO1	REAL250004957399	0	38	0.0	-72.41	311.21	-0.90	-73.31
COC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=CC(F)=C1F	REAL250004957400	0	31	0.0	-66.05	287.37	-1.72	-67.77
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCC(=O)NC1=O	REAL250004957401	0	33	0.0	-77.27	284.48	-3.79	-81.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCCC(=O)C1	REAL250004957402	0	35	0.0	-67.23	284.23	-1.44	-68.67
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957403	0	32	0.0	-66.47	285.62	-3.22	-69.69
CC1CCCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004957404	0	39	0.0	-68.70	300.96	0.06	-68.64
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1=CC=CC=C1Cl	REAL250004957405	0	33	0.0	-68.28	298.38	0.37	-67.91
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957406	0	30	0.0	-68.38	271.77	-1.22	-69.60
CC(C(=O)[N-]S(=O)(=O)CC[NH3+])N1C=CC(C2CC2)=N1	REAL250004957407	0	37	0.0	-68.48	317.14	-0.74	-69.22
CCCN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004957408	0	33	0.0	-75.37	307.17	-1.39	-76.76
CC1=NNC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1Cl	REAL250004957409	0	27	0.0	-67.91	263.36	-3.76	-71.67
CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=C(Cl)N=C1C	REAL250004957410	0	32	0.0	-74.12	291.67	-1.38	-75.50
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=NC=CC=C2F)CC1	REAL250004957411	0	33	0.0	-75.82	300.61	-1.08	-76.90
CC12CC(C(=O)[N-]S(=O)(=O)CC[NH3+])(C1)CCO2	REAL250004957412	0	35	0.0	-69.72	286.30	-2.42	-72.14
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN(CC(F)F)N=C1	REAL250004957413	0	30	0.0	-71.31	284.31	-2.31	-73.62
CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CCCCNC1=O	REAL250004957414	0	37	0.0	-63.31	288.29	-3.71	-67.02
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2CCCCCCC21	REAL250004957415	0	43	0.0	-70.19	319.90	0.97	-69.22
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCC2(CCC2)C1	REAL250004957416	0	40	0.0	-69.78	313.79	0.64	-69.14
CC1CC(C(=O)[N-]S(=O)(=O)CC[NH3+])CCS1	REAL250004957417	0	34	0.0	-67.69	290.24	-0.57	-68.26
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NN2CC3(CC3)CC2=C1	REAL250004957418	0	35	0.0	-77.43	305.00	-1.33	-78.76
[NH3+]CCS(=O)(=O)[N-]C(=O)C1(C2=CC=NC=C2)CC1	REAL250004957419	0	33	0.0	-69.92	284.11	-0.51	-70.43
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(C1)CCOCC2	REAL250004957420	0	41	1.0	-89.52	315.92	-3.41	-92.93
CC1(C)COC(C(=O)[N-]S(=O)(=O)CC[NH3+])C[NH2+]1	REAL250004957421	0	37	1.0	-94.40	296.79	-3.51	-97.91
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL250004957422	0	36	-1.0	-129.87	310.35	0.23	-129.64
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1CCS(=O)(=O)CC1	REAL250004957423	0	36	0.0	-71.87	306.27	-4.30	-76.17
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N2C=CC=CC2=N1	REAL250004957424	0	33	0.0	-78.84	287.70	0.02	-78.82
COC12CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])(CC1)C2	REAL250004957425	0	38	0.0	-71.71	307.58	-1.94	-73.65
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CC3CC(CC(C3)O1)C2	REAL250004957426	0	39	0.0	-72.62	302.38	-1.35	-73.97
COC1CC(CCC(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957427	0	37	0.0	-70.37	310.96	-1.75	-72.12
CC(C)CC1=NC=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=N1	REAL250004957428	0	37	0.0	-69.92	318.82	-1.30	-71.22
CC1=CC=C(C(C(=O)[N-]S(=O)(=O)CC[NH3+])C2CC2)C=C1	REAL250004957429	0	40	0.0	-69.70	334.12	2.53	-67.17
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N2C=CC=CC2=N1	REAL250004957430	0	36	0.0	-78.49	309.18	0.75	-77.74
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@]1(C[NH3+])C[C@@H]1C(F)(F)F	REAL250004957431	0	33	1.0	-93.92	286.68	-3.33	-97.25
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004957432	0	37	1.0	-99.60	285.05	-2.31	-101.91
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004957433	0	36	1.0	-83.45	296.18	-3.01	-86.46
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NC=C2C=CSC2=C1	REAL250004957434	0	29	0.0	-74.48	278.19	-1.66	-76.14
N#CC1=CC=CC(CC(N)C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957435	0	36	0.0	-68.80	324.72	-2.34	-71.14
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957436	0	39	1.0	-87.07	307.02	-2.46	-89.53
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004957437	0	33	1.0	-104.61	277.22	-4.27	-108.88
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004957438	0	33	1.0	-99.08	280.01	-4.20	-103.28
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=NO1	REAL250004957439	0	32	0.0	-71.95	282.90	-1.79	-73.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004957440	0	37	0.0	-72.67	301.93	-4.14	-76.81
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CNC2(CCC2)CO1	REAL250004957440	1	37	0.0	-72.67	301.93	-4.14	-76.81
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004957441	0	33	1.0	-70.45	283.20	-3.05	-73.50
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004957442	0	36	1.0	-74.64	297.31	-5.29	-79.93
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004957443	0	37	1.0	-81.42	290.31	-3.32	-84.74
N[C@]1(C(=O)[N-]S(=O)(=O)CC[NH3+])C[C@H]1C1=CC=CC=C1	REAL250004957444	0	36	0.0	-68.02	307.53	-2.16	-70.18
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=NNC=C1C1CCC1	REAL250004957445	0	34	0.0	-75.97	290.93	-2.20	-78.17
CC1CC(C)(C(=O)[N-]S(=O)(=O)CC[NH3+])CC(C)O1	REAL250004957446	0	40	0.0	-69.02	317.18	-1.52	-70.54
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1NC(=O)CC2	REAL250004957447	0	35	0.0	-78.60	300.23	-1.60	-80.20
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@]12COC[C@H]1C2(F)F	REAL250004957448	0	29	0.0	-69.17	265.53	-3.43	-72.60
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC=CN(C2CCC2)C1=O	REAL250004957449	0	37	0.0	-80.39	312.17	-0.14	-80.53
[NH3+]CCS(=O)(=O)[N-]C(=O)CC1=C2NC=CC=C2N=C1	REAL250004957450	0	33	0.0	-85.52	294.15	-2.39	-87.91
COCC(C)(O)CC(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957451	0	34	0.0	-66.15	284.88	-4.81	-70.96
CCC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CS1	REAL250004957452	0	30	0.0	-69.96	274.97	-0.79	-70.75
CCCCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])N=N1	REAL250004957453	0	35	0.0	-70.68	309.33	-2.54	-73.22
C[C@H]1C(=O)N(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(=O)[C@H]1C	REAL250004957454	0	36	0.0	-76.98	309.08	-2.48	-79.46
CCCC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=NN1C	REAL250004957455	0	36	0.0	-77.16	311.41	-1.51	-78.67
CCCC1=NN(C)C(C(=O)[N-]S(=O)(=O)CC[NH3+])=C1	REAL250004957456	0	36	0.0	-71.59	309.20	-0.88	-72.47
C[NH+](C)[C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004957457	0	42	1.0	-81.95	316.65	-0.19	-82.14
CC(C)CC1=CC(C(=O)[N-]S(=O)(=O)CC[NH3+])=NO1	REAL250004957458	0	35	0.0	-71.38	305.64	-1.07	-72.45
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CCCOC1	REAL250004957459	0	37	1.0	-79.68	294.25	-5.02	-84.70
[NH3+]CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004957459	1	37	1.0	-79.68	294.25	-5.02	-84.70
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=C2COCCC2=C1	REAL250004957460	0	34	0.0	-70.31	294.34	-2.89	-73.20
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957461	0	33	0.0	-71.75	293.48	-0.99	-72.74
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CN=CC(N2C=CC=N2)=N1	REAL250004957462	0	32	0.0	-69.72	296.80	-2.67	-72.39
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(F)=CC2=CN=CC=C21	REAL250004957463	0	32	0.0	-69.79	287.58	-0.65	-70.44
[NH3+]CCN1CCC(C(=O)[N-]S(=O)(=O)CC[NH3+])CC1	REAL250004957464	0	41	1.0	-109.82	322.46	-5.58	-115.40
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957465	0	32	0.0	-69.12	272.02	-1.77	-70.89
N#CC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC2CC2C1	REAL250004957466	0	32	0.0	-64.95	280.89	-0.86	-65.81
C=C(C)[C@@H]1OCCC[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957467	0	38	0.0	-67.20	309.88	-1.61	-68.81
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957468	0	34	0.0	-64.12	284.35	-4.45	-68.57
NC1(C(=O)[N-]S(=O)(=O)CC[NH3+])CC(F)(F)C1	REAL250004957469	0	29	0.0	-64.93	261.63	-4.92	-69.85
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004957470	0	32	0.0	-72.68	275.21	-4.62	-77.30
CC1=C(C(N)=O)C=CC=C1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957471	0	34	0.0	-80.00	290.02	-3.74	-83.74
CC1CC(CC(=O)[N-]S(=O)(=O)CC[NH3+])C(C)O1	REAL250004957472	0	37	0.0	-67.62	298.65	-2.15	-69.77
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=COC(Cl)=C1	REAL250004957473	0	24	0.0	-70.89	245.20	-2.63	-73.52
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=C2C=CC=CC2=NS1	REAL250004957474	0	29	0.0	-72.70	275.16	-1.32	-74.02
CC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])SC(F)=C1	REAL250004957475	0	27	0.0	-66.13	259.88	-1.46	-67.59
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])[C@@H]1C(F)F	REAL250004957476	0	33	0.0	-65.16	280.64	-0.90	-66.06
CN1N=NC2=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CC=C21	REAL250004957477	0	32	0.0	-89.03	288.18	-2.52	-91.55
[NH3+]CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC2)=CC=N1	REAL250004957478	0	33	0.0	-73.92	290.70	-0.95	-74.87
COC1=NC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(C)=N1	REAL250004957479	0	32	0.0	-67.07	283.88	-5.86	-72.93
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957480	0	35	0.0	-68.00	300.55	-1.06	-69.06
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CC(N2C=CN=C2)C1	REAL250004957481	0	34	0.0	-68.63	292.70	-0.27	-68.90
[NH3+]CCS(=O)(=O)[N-]C(=O)C1CCCN2C=NN=C12	REAL250004957482	0	33	0.0	-74.22	282.24	-0.43	-74.65
CS(=O)(=O)[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957483	0	36	1.0	-88.12	310.56	-6.63	-94.75
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957484	0	33	0.0	-68.24	274.23	-5.84	-74.08
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC[NH3+]	REAL250004957484	1	34	1.0	-73.13	276.73	-4.58	-77.71
[NH3+]CCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004957485	0	38	1.0	-105.30	307.28	-5.11	-110.41
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957486	0	37	1.0	-76.48	301.44	-4.23	-80.71
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC[NH3+])C1	REAL250004957487	0	37	1.0	-74.54	304.84	-4.07	-78.61
NC(C(=O)[N-]S(=O)(=O)CC[NH3+])C1CC2CC2C1	REAL250004957488	0	36	0.0	-68.70	294.42	-3.13	-71.83
[NH3+]CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004957488	1	37	1.0	-79.11	292.95	-2.57	-81.68
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=N1	REAL250004957489	0	33	1.0	-108.95	290.77	-5.21	-114.16
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@]12CCO[C@H]1CC(=O)NC2	REAL250004957490	0	36	0.0	-71.54	297.24	-5.87	-77.41
CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C(F)=C1	REAL250004957491	0	33	0.0	-76.87	292.84	0.35	-76.52
CCOC1=C(C(=O)[N-]S(=O)(=O)CC[NH3+])C=CS1	REAL250004957492	0	31	0.0	-77.66	288.32	-0.99	-78.65
[NH3+]CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004957493	0	34	0.0	-71.02	295.68	0.80	-70.22
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957494	0	45	1.0	-78.88	337.49	-0.69	-79.57
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957495	0	38	0.0	-61.25	305.01	-2.31	-63.56
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957495	1	39	1.0	-70.99	305.56	-1.78	-72.77
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(Cl)C=C1	REAL250004957496	0	31	0.0	-63.96	284.47	1.51	-62.45
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957497	0	38	0.0	-65.87	303.56	-2.38	-68.25
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957497	1	39	1.0	-73.72	305.70	-1.80	-75.52
O=C(CC1CCCOCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957498	0	41	0.0	-62.51	312.87	-0.17	-62.68
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004957499	0	43	0.0	-65.19	326.49	1.99	-63.20
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004957500	0	35	0.0	-66.30	306.48	0.11	-66.19
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=N1	REAL250004957501	0	33	0.0	-75.42	286.16	-1.87	-77.29
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957502	0	36	0.0	-62.80	308.45	0.55	-62.25
CC1(C)C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1(C)C	REAL250004957503	0	43	0.0	-64.99	333.05	2.23	-62.76
CC(C)CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004957504	0	45	0.0	-62.19	339.46	2.98	-59.21
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957505	0	39	1.0	-69.62	306.65	-1.67	-71.29
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957506	0	37	1.0	-67.69	292.27	-1.01	-68.70
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957507	0	39	1.0	-68.26	306.65	-1.67	-69.93
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)CC12	REAL250004957508	0	41	1.0	-94.04	312.21	-1.02	-95.06
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957509	0	40	1.0	-64.30	308.64	-0.28	-64.58
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)[C@H]2C[C@H]21	REAL250004957510	0	38	1.0	-99.65	303.21	-1.55	-101.20
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCC1	REAL250004957511	0	40	1.0	-84.64	305.58	-0.50	-85.14
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CCC1CC[NH2+]2	REAL250004957512	0	38	1.0	-70.98	297.66	-0.80	-71.78
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(N)=N1	REAL250004957513	0	33	0.0	-69.48	283.95	-2.32	-71.80
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CC(C1)C[NH2+]2	REAL250004957514	0	35	1.0	-84.48	282.35	-1.63	-86.11
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CCC(C[NH2+]1)C2	REAL250004957515	0	38	1.0	-78.54	297.20	-0.97	-79.51
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CC1C[NH2+]CCC2	REAL250004957516	0	41	1.0	-87.92	314.18	-0.06	-87.98
C[C@@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)N1C=NN=N1	REAL250004957517	0	32	0.0	-67.77	278.40	-1.48	-69.25
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957518	0	34	0.0	-64.47	289.57	-3.12	-67.59
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957519	0	36	0.0	-63.89	298.78	-2.28	-66.17
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957519	1	37	1.0	-73.50	301.87	-1.95	-75.45
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957520	0	42	1.0	-69.75	328.15	-0.89	-70.64
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004957521	0	38	0.0	-63.55	306.71	1.37	-62.18
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(F)=C1	REAL250004957522	0	32	0.0	-69.70	293.54	1.41	-68.29
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004957523	0	34	1.0	-107.23	300.02	-1.92	-109.15
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957524	0	42	1.0	-68.42	328.15	-0.89	-69.31
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC=N1	REAL250004957525	0	34	0.0	-73.08	299.86	-3.95	-77.03
NC(=O)C1=CC=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957526	0	34	0.0	-78.53	298.51	-4.13	-82.66
O=C(CCC1CC(F)(F)C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957527	0	37	0.0	-62.50	313.05	1.62	-60.88
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CSC(Cl)=N1	REAL250004957528	0	27	0.0	-64.44	270.38	-1.71	-66.15
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1F	REAL250004957529	0	33	0.0	-66.08	290.21	-0.35	-66.43
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004957530	0	36	0.0	-64.65	292.20	-0.56	-65.21
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1C[C@@H](OC(F)F)C1	REAL250004957531	0	35	0.0	-67.43	302.78	-0.76	-68.19
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957532	0	40	0.0	-63.62	323.24	2.08	-61.54
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CCC[C@H]1C1CC1	REAL250004957533	0	41	0.0	-65.65	321.65	2.39	-63.26
COC1CCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957534	0	38	0.0	-69.61	305.47	-0.30	-69.91
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2CCCC21	REAL250004957535	0	38	0.0	-66.75	299.57	1.56	-65.19
CCC1=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CS1	REAL250004957536	0	33	0.0	-68.87	296.72	-0.74	-69.61
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC2CC2CC1	REAL250004957537	0	41	0.0	-64.08	306.61	2.09	-61.99
O=C(CC1CCC=CCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957538	0	41	0.0	-62.38	316.07	2.25	-60.13
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957539	0	40	1.0	-85.22	314.97	-0.29	-85.51
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957540	0	38	1.0	-66.97	308.20	-0.53	-67.50
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957541	0	37	1.0	-83.26	287.88	-1.57	-84.83
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CCC[NH2+]CC1	REAL250004957542	0	38	1.0	-98.75	296.86	-0.43	-99.18
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957543	0	42	1.0	-87.71	315.10	-1.82	-89.53
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957544	0	43	1.0	-69.11	313.77	-1.40	-70.51
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957545	0	40	1.0	-84.83	307.94	-1.20	-86.03
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957546	0	39	0.0	-63.39	323.21	0.35	-63.04
COCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC[NH2+]C1	REAL250004957547	0	41	1.0	-80.28	321.97	-1.96	-82.24
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957548	0	39	0.0	-68.97	328.32	-1.52	-70.49
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957548	1	40	1.0	-83.18	331.41	-1.22	-84.40
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004957549	0	35	1.0	-105.80	286.84	-2.22	-108.02
CN1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)NCC1=O	REAL250004957550	0	37	0.0	-64.35	305.14	-4.46	-68.81
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957551	0	37	1.0	-75.00	293.91	-1.82	-76.82
CC(C)C(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)[NH3+]	REAL250004957552	0	42	1.0	-69.13	315.07	-1.15	-70.28
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957553	0	45	1.0	-64.86	321.30	-0.63	-65.49
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957554	0	36	0.0	-66.14	306.83	-2.32	-68.46
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957554	1	37	1.0	-79.92	309.91	-2.00	-81.92
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957555	0	40	1.0	-98.99	306.71	-1.63	-100.62
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC12CCC[NH2+]C2	REAL250004957556	0	41	1.0	-92.63	317.65	0.03	-92.60
CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC[NH2+]1	REAL250004957557	0	40	1.0	-77.09	306.49	-0.18	-77.27
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004957558	0	37	1.0	-88.90	297.38	-1.10	-90.00
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CO1	REAL250004957559	0	34	1.0	-101.09	291.80	-2.88	-103.97
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CO1	REAL250004957559	1	33	0.0	-68.98	288.33	-3.29	-72.27
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957560	0	33	0.0	-65.08	278.80	-2.83	-67.91
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957561	0	40	1.0	-98.45	337.09	-1.13	-99.58
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957562	0	37	1.0	-92.48	297.11	-3.33	-95.81
CC1=NOC(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004957563	0	35	0.0	-61.23	303.09	-2.01	-63.24
CSCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957564	0	31	0.0	-61.83	274.69	-0.19	-62.02
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957565	0	37	0.0	-65.87	309.35	1.00	-64.87
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004957566	0	37	1.0	-87.81	298.12	-2.04	-89.85
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)(C1)C2	REAL250004957567	0	38	1.0	-108.40	307.95	-1.52	-109.92
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC2(CCC2)C1	REAL250004957568	0	40	0.0	-63.60	315.24	-1.30	-64.90
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC2(CCC2)C1	REAL250004957568	1	41	1.0	-89.43	318.23	-1.03	-90.46
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957569	0	39	1.0	-104.38	319.41	0.15	-104.23
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957570	0	45	1.0	-74.34	331.95	-1.00	-75.34
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957571	0	40	1.0	-84.76	308.32	-0.64	-85.40
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004957572	0	37	1.0	-87.47	295.91	-2.06	-89.53
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C(F)C1CC[NH2+]C1	REAL250004957573	0	37	1.0	-85.24	294.85	-1.33	-86.57
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957574	0	38	1.0	-85.77	303.40	-3.94	-89.71
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957575	0	39	0.0	-62.50	321.01	-3.58	-66.08
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957576	0	37	1.0	-68.52	287.73	-2.05	-70.57
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004957577	0	40	1.0	-93.46	311.68	-1.65	-95.11
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957578	0	40	1.0	-72.65	300.58	-1.63	-74.28
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004957579	0	40	1.0	-81.74	304.96	-1.87	-83.61
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957580	0	43	1.0	-81.29	317.60	-1.20	-82.49
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957581	0	40	1.0	-96.04	311.98	-1.60	-97.64
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC[NH2+]1	REAL250004957582	0	40	1.0	-93.20	311.88	-0.60	-93.80
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NC2=C1CCN2	REAL250004957583	0	36	0.0	-66.52	301.03	-0.68	-67.20
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2C=CC1[NH2+]C2	REAL250004957584	0	39	1.0	-64.11	299.60	-0.28	-64.39
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC(C2CC2)[NH2+]1	REAL250004957585	0	41	1.0	-70.77	324.83	0.26	-70.51
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1[NH2+]CC12CCCC2	REAL250004957586	0	41	1.0	-74.34	317.56	-0.71	-75.05
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004957587	0	41	1.0	-77.50	323.30	-2.20	-79.70
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957588	0	38	1.0	-110.04	298.91	-2.71	-112.75
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004957589	0	35	1.0	-69.63	277.53	-1.44	-71.07
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957590	0	41	1.0	-95.52	325.46	0.06	-95.46
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004957591	0	39	1.0	-89.99	306.76	-2.79	-92.78
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCOC1	REAL250004957592	0	41	1.0	-88.69	309.17	-2.53	-91.22
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957593	0	35	1.0	-81.75	279.19	-2.90	-84.65
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957594	0	33	0.0	-59.04	296.43	-2.52	-61.56
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC(C[NH3+])=C1	REAL250004957595	0	37	1.0	-105.59	309.37	-2.23	-107.82
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC(CN)=C1	REAL250004957595	1	36	0.0	-67.06	305.76	-2.66	-69.72
CCCC1=NNC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957596	0	37	0.0	-63.59	313.60	-0.63	-64.22
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC2=CNN=C21	REAL250004957597	0	34	0.0	-84.68	294.84	-0.25	-84.93
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2NN=CC2=CC=C1	REAL250004957597	1	34	0.0	-70.81	292.01	-0.25	-71.06
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2N=CC=CN2N=C1	REAL250004957598	0	33	0.0	-78.94	291.45	-0.18	-79.12
CC1=C(C)SC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957599	0	34	0.0	-68.06	299.76	1.30	-66.76
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC1(Cl)Cl	REAL250004957600	0	28	0.0	-60.40	270.76	0.44	-59.96
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004957601	0	33	0.0	-66.24	292.69	-0.67	-66.91
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957602	0	37	1.0	-73.97	303.46	-2.82	-76.79
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957603	0	40	1.0	-79.61	324.64	0.22	-79.39
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957604	0	41	1.0	-85.07	322.64	-0.02	-85.09
NCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=CO1	REAL250004957605	0	32	0.0	-65.26	278.93	-6.83	-72.09
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=CO1	REAL250004957605	1	33	1.0	-79.87	282.39	-6.43	-86.30
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1(F)F	REAL250004957606	0	34	1.0	-85.01	287.43	-2.62	-87.63
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004957607	0	41	1.0	-85.66	312.59	-0.36	-86.02
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957608	0	41	1.0	-92.09	328.58	-0.04	-92.13
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957609	0	43	1.0	-93.34	318.35	-1.11	-94.45
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004957610	0	35	1.0	-70.40	276.44	-1.44	-71.84
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957611	0	40	1.0	-79.72	312.46	-0.72	-80.44
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004957612	0	38	1.0	-65.55	288.07	-0.01	-65.56
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004957613	0	38	1.0	-87.48	291.05	-1.23	-88.71
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004957614	0	38	1.0	-79.02	297.49	-0.46	-79.48
O=C(CCC1=CC=CS1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957615	0	34	0.0	-62.95	301.75	1.47	-61.48
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2CCCC2=C1	REAL250004957616	0	38	0.0	-69.36	313.28	2.90	-66.46
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957617	0	42	0.0	-63.11	327.71	2.65	-60.46
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957618	0	37	0.0	-66.92	302.72	2.28	-64.64
COC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957619	0	38	0.0	-69.17	322.45	1.61	-67.56
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC(F)=C1F	REAL250004957620	0	31	0.0	-73.25	278.44	1.09	-72.16
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957621	0	37	0.0	-64.73	307.04	2.09	-62.64
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957622	0	40	0.0	-64.17	308.46	1.60	-62.57
CC1CCCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004957623	0	40	0.0	-65.86	313.20	1.70	-64.16
CC1CCC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004957624	0	43	0.0	-63.15	323.77	2.21	-60.94
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1(C)C	REAL250004957625	0	40	0.0	-64.05	312.33	2.20	-61.85
CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957626	0	40	0.0	-63.92	327.78	2.82	-61.10
CCCCC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957627	0	39	0.0	-63.96	311.78	1.42	-62.54
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957628	0	33	0.0	-67.60	279.47	-0.24	-67.84
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957629	0	30	0.0	-79.04	271.48	-4.33	-83.37
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2=CC=CC=C21	REAL250004957630	0	35	0.0	-66.90	295.25	2.09	-64.81
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC=C1F	REAL250004957631	0	34	0.0	-64.31	294.43	1.69	-62.62
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957632	0	37	0.0	-64.88	311.53	2.24	-62.64
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)=C1	REAL250004957633	0	38	0.0	-65.85	313.00	0.90	-64.95
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957634	0	33	0.0	-67.48	279.62	-0.28	-67.76
O=C(CCCC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957635	0	40	0.0	-64.98	333.01	3.17	-61.81
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957636	0	30	0.0	-64.82	264.24	-1.08	-65.90
CC1=CC(C)=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957637	0	40	0.0	-65.42	332.94	2.90	-62.52
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957638	0	33	0.0	-65.51	284.17	-0.14	-65.65
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCCCC1	REAL250004957639	0	40	0.0	-66.39	303.87	1.59	-64.80
CC(C)(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957640	0	40	0.0	-64.91	322.74	2.50	-62.41
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC=CCC1	REAL250004957641	0	35	0.0	-65.05	284.13	0.97	-64.08
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957642	0	38	0.0	-68.19	322.81	0.72	-67.47
O=C(COCC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957643	0	38	0.0	-68.58	324.60	1.87	-66.71
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957644	0	35	0.0	-71.82	302.23	-2.23	-74.05
CC1=NOC(C)=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957645	0	36	0.0	-65.77	307.26	0.35	-65.42
CCC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957646	0	36	0.0	-64.55	310.33	0.50	-64.05
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957647	0	34	0.0	-72.21	292.76	-1.21	-73.42
CC1=CC=C(C)C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957648	0	40	0.0	-64.88	328.30	2.75	-62.13
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC(Cl)=N1	REAL250004957649	0	30	0.0	-65.76	280.30	-0.51	-66.27
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957650	0	30	0.0	-59.46	269.59	-0.27	-59.73
CC(C)C1=NNC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957651	0	37	0.0	-63.89	311.11	-0.83	-64.72
CC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957652	0	36	0.0	-67.33	308.73	1.36	-65.97
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957653	0	37	0.0	-62.56	302.71	-2.27	-64.83
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC2=C1OCC2	REAL250004957654	0	36	0.0	-77.28	303.12	1.66	-75.62
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2OCCC2=C1	REAL250004957655	0	36	0.0	-67.46	303.64	0.84	-66.62
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC(C2CC2)=NN1	REAL250004957656	0	35	0.0	-66.06	301.17	-0.65	-66.71
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957657	0	27	0.0	-58.09	261.78	-0.26	-58.35
CC1=CC(F)=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957658	0	34	0.0	-64.16	295.56	1.73	-62.43
CCN1N=C(C)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957659	0	37	0.0	-69.74	310.93	0.55	-69.19
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NOC2=C1CCCC2	REAL250004957660	0	37	0.0	-69.06	306.40	0.84	-68.22
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CSC=N1	REAL250004957661	0	27	0.0	-68.58	253.30	-2.21	-70.79
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(F)=C1	REAL250004957662	0	34	0.0	-74.52	294.15	1.70	-72.82
CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957663	0	40	0.0	-63.76	326.86	2.86	-60.90
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957664	0	37	0.0	-64.44	307.27	2.11	-62.33
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(Cl)O1	REAL250004957665	0	28	0.0	-64.37	267.67	-0.53	-64.90
O=C(CCC1=CSC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957666	0	34	0.0	-62.75	301.51	1.31	-61.44
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCOCC1	REAL250004957667	0	35	0.0	-64.87	283.18	-1.30	-66.17
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(F)C(F)=C1	REAL250004957668	0	31	0.0	-66.52	280.89	1.09	-65.43
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC(F)=CC=C1F	REAL250004957669	0	31	0.0	-67.41	278.55	1.09	-66.32
CC1=CC(OCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NO1	REAL250004957670	0	34	0.0	-69.12	298.87	-1.69	-70.81
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CSC=C1	REAL250004957671	0	28	0.0	-67.36	258.91	-0.13	-67.49
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957672	0	36	0.0	-63.63	306.36	0.61	-63.02
CC1=CC=C(F)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957673	0	34	0.0	-72.60	293.55	1.69	-70.91
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957674	0	36	0.0	-70.79	308.25	1.40	-69.39
CCOC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957675	0	38	0.0	-70.86	319.08	1.23	-69.63
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1C	REAL250004957676	0	38	0.0	-68.13	311.61	0.98	-67.15
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957677	0	33	0.0	-65.97	287.05	-0.24	-66.21
O=C(CC1CCCCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957678	0	43	0.0	-62.80	321.67	2.21	-60.59
O=C(COC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957679	0	38	0.0	-67.81	309.37	0.88	-66.93
CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957680	0	34	0.0	-65.42	288.79	1.63	-63.79
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004957681	0	40	0.0	-63.10	306.60	1.54	-61.56
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1F	REAL250004957682	0	34	0.0	-73.26	292.45	1.66	-71.60
CCOCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957683	0	34	0.0	-62.44	285.48	-1.39	-63.83
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C(Cl)C=CS1	REAL250004957684	0	28	0.0	-66.42	272.49	0.38	-66.04
O=C(CC1CCOC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957685	0	35	0.0	-63.68	285.07	-1.29	-64.97
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957686	0	38	0.0	-63.94	306.01	1.80	-62.14
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957687	0	34	0.0	-69.09	291.54	0.30	-68.79
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1[N+](=O)[O-]	REAL250004957688	0	33	0.0	-79.92	292.41	2.42	-77.50
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC([N+](=O)[O-])=C1	REAL250004957689	0	33	0.0	-70.73	295.94	1.66	-69.07
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1Cl	REAL250004957690	0	31	0.0	-69.66	280.73	1.44	-68.22
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(F)C=C1	REAL250004957691	0	31	0.0	-64.03	274.15	1.06	-62.97
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CN=C1	REAL250004957692	0	30	0.0	-65.19	262.72	-0.78	-65.97
CCCCCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957693	0	45	0.0	-63.65	358.95	3.24	-60.41
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957694	0	31	0.0	-63.46	280.35	0.69	-62.77
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957695	0	35	0.0	-74.48	295.52	1.36	-73.12
CCCCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957696	0	42	0.0	-63.31	337.45	2.46	-60.85
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C([N+](=O)[O-])C=C1	REAL250004957697	0	33	0.0	-61.93	295.92	1.67	-60.26
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)SC=C1	REAL250004957698	0	31	0.0	-65.60	275.68	0.53	-65.07
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004957699	0	31	0.0	-67.60	280.61	0.68	-66.92
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC(Cl)=C1	REAL250004957700	0	31	0.0	-69.21	284.93	1.47	-67.74
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957701	0	35	0.0	-67.79	297.15	0.31	-67.48
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1F	REAL250004957702	0	31	0.0	-74.80	272.75	1.02	-73.78
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957703	0	31	0.0	-70.32	268.20	0.96	-69.36
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957704	0	37	0.0	-63.79	311.36	2.36	-61.43
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCCC1	REAL250004957705	0	37	0.0	-66.59	292.74	1.10	-65.49
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=CO1	REAL250004957706	0	31	0.0	-68.64	268.94	-0.38	-69.02
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957707	0	35	0.0	-64.25	285.47	1.10	-63.15
COCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957708	0	38	0.0	-72.10	323.26	0.68	-71.42
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C(C)S1	REAL250004957709	0	34	0.0	-66.16	297.55	1.35	-64.81
NC(=O)NCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957710	0	39	0.0	-71.60	326.68	-4.33	-75.93
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957711	0	37	0.0	-62.79	309.65	-2.07	-64.86
CS(=O)(=O)NCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957712	0	35	0.0	-68.32	308.50	-5.30	-73.62
CN(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)S(C)(=O)=O	REAL250004957713	0	35	0.0	-61.29	304.31	-3.94	-65.23
CN(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(=O)C1CC1	REAL250004957714	0	38	0.0	-72.33	318.45	0.17	-72.16
COCC(=O)N(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957715	0	38	0.0	-74.27	320.84	-1.17	-75.44
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957716	0	31	0.0	-72.25	267.33	0.47	-71.78
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957717	0	38	0.0	-62.44	301.02	-0.56	-63.00
CC(=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957718	0	38	0.0	-64.19	319.88	2.82	-61.37
CC(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957719	0	40	0.0	-67.54	327.90	2.91	-64.63
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957720	0	34	0.0	-68.28	289.14	1.68	-66.60
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957721	0	35	0.0	-71.11	297.22	0.30	-70.81
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957722	0	38	0.0	-64.88	319.63	0.88	-64.00
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2OCOC2=C1	REAL250004957723	0	34	0.0	-68.05	293.77	-0.32	-68.37
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957724	0	32	0.0	-63.83	288.55	1.39	-62.44
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957725	0	34	0.0	-66.20	283.64	1.59	-64.61
O=C(CC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957726	0	37	0.0	-63.60	293.31	1.19	-62.41
CN(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957727	0	39	0.0	-70.03	318.84	1.37	-68.66
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957728	0	37	0.0	-66.42	305.02	2.25	-64.17
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957729	0	37	0.0	-69.03	310.55	2.31	-66.72
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957730	0	40	0.0	-63.78	315.81	1.97	-61.81
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957731	0	38	0.0	-67.42	319.01	1.24	-66.18
CCOC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957732	0	38	0.0	-72.60	316.93	2.32	-70.28
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC(F)=C1	REAL250004957733	0	31	0.0	-70.18	274.61	1.03	-69.15
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CS1	REAL250004957734	0	28	0.0	-66.80	258.78	-0.11	-66.91
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(F)C=C1F	REAL250004957735	0	31	0.0	-69.79	279.15	1.09	-68.70
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1C	REAL250004957736	0	37	0.0	-66.57	301.08	2.15	-64.42
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957737	0	31	0.0	-63.15	280.10	0.53	-62.62
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957738	0	37	0.0	-67.83	310.63	2.43	-65.40
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957739	0	42	0.0	-62.82	327.63	2.70	-60.12
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)=C1	REAL250004957740	0	37	0.0	-66.19	305.01	2.26	-63.93
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004957741	0	34	0.0	-67.24	302.09	1.48	-65.76
COC1=CC=C(C)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957742	0	38	0.0	-72.58	316.31	2.03	-70.55
CC(C)SCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957743	0	34	0.0	-65.66	292.76	0.51	-65.15
CCCCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957744	0	37	0.0	-64.92	317.48	1.47	-63.45
O=C(CCN1C=CC=CC1=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957745	0	37	0.0	-72.76	315.32	0.65	-72.11
O=C(CC1=CC=CC=C1F)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957746	0	34	0.0	-66.68	295.54	1.61	-65.07
CC1=CC=CC=C1OCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957747	0	38	0.0	-68.14	319.12	2.08	-66.06
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957748	0	34	0.0	-68.74	289.15	1.67	-67.07
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1C	REAL250004957749	0	37	0.0	-71.19	306.57	2.17	-69.02
O=C(CC1CC2CCC1C2)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957750	0	41	0.0	-64.35	314.65	2.11	-62.24
CCC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957751	0	40	0.0	-63.76	323.32	3.40	-60.36
CC(OC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957752	0	38	0.0	-68.98	316.67	1.97	-67.01
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957753	0	38	0.0	-66.46	319.63	0.89	-65.57
O=C(CCC1CCCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957754	0	43	0.0	-63.49	332.30	2.55	-60.94
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004957755	0	31	0.0	-66.91	272.15	-1.32	-68.23
CCOC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004957756	0	37	0.0	-63.39	316.70	-1.34	-64.73
CSC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957757	0	31	0.0	-66.44	271.72	-0.39	-66.83
CCSCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957758	0	34	0.0	-61.82	296.15	0.69	-61.13
CCCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957759	0	39	0.0	-63.32	315.95	1.68	-61.64
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C(C)O1	REAL250004957760	0	34	0.0	-69.14	290.85	0.45	-68.69
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1F	REAL250004957761	0	34	0.0	-66.10	294.89	1.67	-64.43
COC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC=C1C	REAL250004957762	0	38	0.0	-70.54	317.72	1.00	-69.54
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC=C1	REAL250004957763	0	31	0.0	-69.13	268.51	-0.50	-69.63
C=CCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957764	0	32	0.0	-65.45	287.29	0.45	-65.00
CCOC(=O)NCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957765	0	38	0.0	-67.31	323.45	-2.78	-70.09
O=C(CC1CCCO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957766	0	35	0.0	-70.84	286.66	-0.43	-71.27
COCCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957767	0	35	0.0	-64.01	308.16	-1.03	-65.04
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004957768	0	34	0.0	-69.76	294.02	0.46	-69.30
NC(=O)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957769	0	35	0.0	-81.59	302.70	-2.26	-83.85
CN1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1=O	REAL250004957770	0	38	0.0	-63.81	308.69	-0.94	-64.75
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN2C=CC=CC2=N1	REAL250004957771	0	34	0.0	-73.42	296.47	1.31	-72.11
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957772	0	34	0.0	-71.91	290.75	-3.11	-75.02
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(Cl)S1	REAL250004957773	0	28	0.0	-62.73	275.79	0.52	-62.21
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC2=CC=CC=C2O1	REAL250004957774	0	34	0.0	-67.89	297.22	1.28	-66.61
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957775	0	40	0.0	-62.88	324.81	2.76	-60.12
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957776	0	32	0.0	-70.53	271.67	0.82	-69.71
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC[NH2+]CC1	REAL250004957777	0	37	1.0	-89.55	290.63	-1.27	-90.82
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957778	0	33	0.0	-69.12	282.83	-1.14	-70.26
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957779	0	33	0.0	-69.58	282.71	-1.13	-70.71
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957780	0	37	1.0	-108.92	308.56	-0.97	-109.89
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC[NH2+]C1	REAL250004957781	0	37	1.0	-93.17	290.53	-1.34	-94.51
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957782	0	39	0.0	-63.43	326.68	-0.61	-64.04
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957783	0	38	0.0	-61.18	305.12	-2.27	-63.45
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957783	1	39	1.0	-72.24	305.25	-1.76	-74.00
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957784	0	33	0.0	-64.58	282.21	-7.46	-72.04
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957785	0	33	0.0	-66.47	278.49	-0.87	-67.34
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957786	0	42	1.0	-70.17	324.67	-0.28	-70.45
N[C@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957787	0	36	0.0	-63.56	302.44	-1.37	-64.93
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957788	0	42	1.0	-98.50	335.39	-0.94	-99.44
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957789	0	38	0.0	-63.12	294.93	-2.20	-65.32
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCC1	REAL250004957790	0	36	0.0	-67.19	286.90	-2.44	-69.63
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCC1	REAL250004957790	1	37	1.0	-91.20	291.47	-2.26	-93.46
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957791	0	40	1.0	-69.24	323.14	-0.22	-69.46
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957792	0	37	1.0	-99.69	309.01	-1.01	-100.70
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957793	0	39	1.0	-96.42	313.89	-1.72	-98.14
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1N	REAL250004957794	0	36	0.0	-69.45	300.60	-0.37	-69.82
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC=C1N	REAL250004957795	0	36	0.0	-72.29	300.94	-0.39	-72.68
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957796	0	36	0.0	-65.35	305.21	-0.55	-65.90
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957797	0	36	0.0	-65.61	305.21	-0.55	-66.16
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957798	0	40	1.0	-86.43	308.29	-0.57	-87.00
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004957799	0	35	1.0	-73.00	281.98	-1.22	-74.22
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2NCCC2=C1	REAL250004957800	0	37	0.0	-69.84	307.71	0.20	-69.64
CC(N)(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC1	REAL250004957801	0	36	0.0	-62.92	291.07	-2.03	-64.95
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC1	REAL250004957801	1	37	1.0	-83.78	292.57	-1.75	-85.53
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957802	0	38	0.0	-63.88	302.15	-2.27	-66.15
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957802	1	39	1.0	-80.53	304.51	-1.90	-82.43
CC1=C(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C(C)O1	REAL250004957803	0	37	0.0	-69.80	313.70	1.07	-68.73
CC(=O)C1=CN(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957804	0	37	0.0	-67.56	316.82	1.38	-66.18
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2CCC1C2	REAL250004957805	0	38	0.0	-66.05	296.02	1.36	-64.69
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N1C	REAL250004957806	0	35	0.0	-71.09	291.82	1.32	-69.77
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004957807	0	31	0.0	-70.19	272.53	-0.32	-70.51
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957808	0	32	0.0	-68.21	288.59	1.38	-66.83
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(C2=CC=CC=C2)CC1	REAL250004957809	0	38	0.0	-67.70	311.27	3.35	-64.35
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957810	0	40	0.0	-63.23	309.97	1.82	-61.41
CC1=CC=C(OCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957811	0	38	0.0	-68.08	320.44	2.04	-66.04
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC12CC[NH2+]CC2	REAL250004957812	0	41	1.0	-95.84	320.27	-0.02	-95.86
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957813	0	34	1.0	-90.42	286.80	-6.23	-96.65
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957813	1	33	0.0	-62.54	283.50	-6.63	-69.17
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957814	0	39	1.0	-86.45	304.03	-3.41	-89.86
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957815	0	37	1.0	-69.80	303.09	-0.34	-70.14
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004957816	0	40	1.0	-82.65	304.72	-1.82	-84.47
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957817	0	37	1.0	-78.19	302.95	-0.61	-78.80
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957818	0	36	0.0	-62.12	302.86	-0.15	-62.27
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957819	0	39	1.0	-78.11	309.98	-0.83	-78.94
COC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC[NH2+]CC1	REAL250004957820	0	41	1.0	-76.59	309.73	-2.48	-79.07
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1CCCC[NH2+]1	REAL250004957821	0	37	1.0	-71.15	291.35	-0.99	-72.14
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957822	0	36	0.0	-61.46	311.03	-2.38	-63.84
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957822	1	37	1.0	-76.47	312.75	-2.08	-78.55
N[C@@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957823	0	36	0.0	-65.88	302.47	-1.36	-67.24
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CCCC[NH2+]1	REAL250004957824	0	37	1.0	-71.05	290.94	-0.98	-72.03
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957825	0	36	0.0	-61.08	311.00	-2.38	-63.46
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957825	1	37	1.0	-77.14	312.75	-2.08	-79.22
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957826	0	38	0.0	-60.66	300.61	-2.00	-62.66
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957826	1	39	1.0	-72.05	301.68	-1.71	-73.76
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004957827	0	35	1.0	-94.24	284.59	-1.21	-95.45
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957828	0	37	1.0	-68.35	292.38	-1.07	-69.42
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957829	0	43	1.0	-90.71	330.71	0.15	-90.56
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C[NH2+]CCO1	REAL250004957830	0	35	1.0	-94.52	283.15	-2.60	-97.12
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CNCCO1	REAL250004957830	1	34	0.0	-69.27	279.58	-3.98	-73.25
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957831	0	39	0.0	-63.85	323.76	-0.63	-64.48
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957832	0	43	1.0	-94.41	330.57	0.14	-94.27
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957833	0	41	1.0	-95.07	324.87	-0.92	-95.99
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CSCN1	REAL250004957834	0	31	0.0	-64.00	271.22	-3.43	-67.43
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CSC[NH2+]1	REAL250004957834	1	32	1.0	-75.04	272.26	-2.09	-77.13
COCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957835	0	36	0.0	-61.55	300.10	-4.52	-66.07
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957835	1	37	1.0	-74.73	301.23	-4.22	-78.95
CCCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957836	0	38	0.0	-63.65	307.47	-2.05	-65.70
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957836	1	39	1.0	-72.59	310.55	-1.73	-74.32
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957837	0	36	0.0	-63.55	302.44	-1.37	-64.92
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957838	0	40	1.0	-88.44	308.29	-0.59	-89.03
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004957839	0	40	1.0	-85.93	321.70	0.20	-85.73
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC[NH2+]CC1	REAL250004957840	0	40	1.0	-83.97	304.38	-0.96	-84.93
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC[NH2+]C1	REAL250004957841	0	40	1.0	-68.00	304.32	-0.67	-68.67
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC[NH2+]C1	REAL250004957842	0	37	1.0	-78.95	290.81	-1.54	-80.49
CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC[NH2+]C1	REAL250004957843	0	40	1.0	-75.68	305.69	-0.22	-75.90
NC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC=C1F	REAL250004957844	0	33	0.0	-66.90	288.72	-1.07	-67.97
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004957845	0	40	1.0	-99.76	311.30	-1.61	-101.37
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004957846	0	40	1.0	-85.86	304.72	-1.82	-87.68
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957847	0	39	1.0	-69.14	301.65	-1.96	-71.10
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004957848	0	32	0.0	-66.60	277.69	-2.05	-68.65
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1COCCN1	REAL250004957849	0	34	0.0	-63.52	278.86	-4.84	-68.36
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC[NH2+]1	REAL250004957850	0	37	1.0	-75.94	290.60	-1.26	-77.20
COCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004957851	0	35	0.0	-70.31	306.19	-1.26	-71.57
CN1C=C(Cl)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957852	0	32	0.0	-68.40	288.73	1.34	-67.06
CC1=CC=CC(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957853	0	40	0.0	-63.86	332.93	3.06	-60.80
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC(F)=CC(F)=C1	REAL250004957854	0	31	0.0	-61.72	280.57	1.13	-60.59
COC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957855	0	38	0.0	-67.92	318.44	0.94	-66.98
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957856	0	38	1.0	-66.79	299.51	-2.72	-69.51
O=C(CC1COCCN1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957856	1	37	0.0	-67.35	299.55	-3.83	-71.18
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1COCCN1	REAL250004957857	0	34	0.0	-62.77	278.64	-4.79	-67.56
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004957858	0	29	0.0	-70.18	269.64	-3.01	-73.19
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957859	0	34	1.0	-88.01	283.19	-3.74	-91.75
NCC1=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CS1	REAL250004957860	0	32	0.0	-68.23	291.34	-4.49	-72.72
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CS1	REAL250004957860	1	33	1.0	-106.47	294.65	-4.11	-110.58
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957861	0	39	1.0	-89.17	305.35	-2.09	-91.26
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957862	0	32	0.0	-63.78	287.02	-2.81	-66.59
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)SC(N)=N1	REAL250004957863	0	32	0.0	-67.14	286.05	-2.43	-69.57
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957864	0	40	1.0	-70.07	329.88	-1.21	-71.28
C=CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC[NH2+]1	REAL250004957865	0	41	1.0	-78.88	321.78	0.19	-78.69
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957866	0	37	0.0	-72.60	305.88	-3.90	-76.50
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCCC[NH2+]1	REAL250004957867	0	40	1.0	-68.50	302.74	-0.58	-69.08
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(O)=C1	REAL250004957868	0	34	0.0	-72.86	291.92	-2.78	-75.64
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004957869	0	34	1.0	-108.44	291.94	-2.91	-111.35
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004957869	1	33	0.0	-69.37	288.48	-3.32	-72.69
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CCC(CC1)[NH2+]2	REAL250004957870	0	38	1.0	-72.49	297.30	-1.06	-73.55
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(F)CC[NH2+]C1	REAL250004957871	0	34	1.0	-81.95	279.05	-1.97	-83.92
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957872	0	39	1.0	-91.44	303.68	-3.77	-95.21
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957873	0	41	1.0	-70.30	327.50	-1.55	-71.85
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC1	REAL250004957874	0	37	1.0	-67.19	292.46	-1.49	-68.68
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957875	0	33	0.0	-62.89	284.89	-0.79	-63.68
COCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957876	0	33	0.0	-61.12	279.40	-5.36	-66.48
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957877	0	39	0.0	-62.88	315.27	-0.35	-63.23
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957878	0	39	0.0	-65.67	323.85	-0.68	-66.35
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C[NH2+]CC12CC2	REAL250004957879	0	38	1.0	-85.89	302.65	-0.96	-86.85
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957880	0	32	0.0	-62.16	276.75	-3.36	-65.52
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957881	0	39	1.0	-90.57	295.84	-2.16	-92.73
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC12CC[NH2+]C2	REAL250004957882	0	38	1.0	-79.99	302.66	-0.73	-80.72
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957883	0	34	1.0	-90.90	281.98	-3.97	-94.87
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C[NH2+]CCC1(F)F	REAL250004957884	0	37	1.0	-101.61	300.42	-1.19	-102.80
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1([NH2+]C2CC2)CCC1	REAL250004957885	0	41	1.0	-82.62	323.80	0.37	-82.25
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004957886	0	35	1.0	-95.15	298.74	-3.79	-98.94
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004957886	1	34	0.0	-62.67	295.43	-4.17	-66.84
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957887	0	33	0.0	-66.42	282.88	-2.20	-68.62
CN1N=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1N	REAL250004957888	0	33	0.0	-74.16	286.66	-2.73	-76.89
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957889	0	36	0.0	-67.23	298.68	-0.55	-67.78
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCC1	REAL250004957890	0	37	0.0	-66.44	292.52	0.92	-65.52
CC1=CC=C(F)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957891	0	34	0.0	-62.55	290.02	1.65	-60.90
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=NN1C	REAL250004957892	0	34	0.0	-68.58	288.14	-0.90	-69.48
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957893	0	33	0.0	-64.68	288.85	-0.25	-64.93
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957894	0	45	1.0	-65.97	337.94	0.41	-65.56
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957895	0	41	1.0	-88.98	322.42	-2.33	-91.31
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957896	0	41	0.0	-63.72	320.25	-1.40	-65.12
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957896	1	42	1.0	-71.93	324.43	-1.36	-73.29
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957897	0	39	1.0	-69.04	310.55	-0.48	-69.52
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957898	0	37	0.0	-64.96	316.81	-3.48	-68.44
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004957899	0	37	1.0	-81.90	289.87	-0.99	-82.89
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957900	0	39	1.0	-67.49	309.80	-0.63	-68.12
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957901	0	37	1.0	-66.11	300.05	-0.66	-66.77
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CSC=N1	REAL250004957902	0	32	0.0	-66.78	287.14	-4.27	-71.05
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957903	0	38	1.0	-92.07	302.58	-2.01	-94.08
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957904	0	40	1.0	-83.42	306.95	-0.76	-84.18
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=N1	REAL250004957905	0	36	1.0	-106.10	308.11	-4.58	-110.68
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957906	0	37	1.0	-91.07	292.33	-1.28	-92.35
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[NH2+]CCO1	REAL250004957907	0	35	1.0	-96.77	282.72	-2.63	-99.40
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CNCCO1	REAL250004957907	1	34	0.0	-68.01	279.52	-3.93	-71.94
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004957908	0	32	0.0	-69.63	278.59	-2.18	-71.81
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004957909	0	37	1.0	-69.70	291.36	-2.16	-71.86
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C[NH2+]CCO1	REAL250004957910	0	38	1.0	-69.54	296.70	-2.83	-72.37
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CNCCO1	REAL250004957910	1	37	0.0	-60.96	293.62	-4.18	-65.14
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CNC2=CC=CC=C21	REAL250004957911	0	37	0.0	-67.96	307.26	-0.19	-68.15
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957912	0	36	0.0	-63.72	295.85	-2.04	-65.76
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957912	1	37	1.0	-70.67	300.67	-1.78	-72.45
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957913	0	40	1.0	-89.21	314.51	-0.53	-89.74
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2C[NH2+]CC2=C1	REAL250004957914	0	38	1.0	-102.40	311.65	0.30	-102.10
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004957915	0	31	0.0	-68.70	273.45	-4.02	-72.72
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957916	0	39	0.0	-63.65	320.28	-1.48	-65.13
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957916	1	40	1.0	-72.72	323.37	-1.17	-73.89
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1C[NH2+]CCO1	REAL250004957917	0	35	1.0	-99.69	282.77	-2.63	-102.32
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1CNCCO1	REAL250004957917	1	34	0.0	-69.80	279.94	-3.92	-73.72
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957918	0	42	1.0	-67.90	315.05	-1.47	-69.37
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCC1	REAL250004957919	0	40	1.0	-95.09	304.32	-0.86	-95.95
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC1	REAL250004957920	0	36	0.0	-61.34	293.84	-2.35	-63.69
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC1	REAL250004957920	1	37	1.0	-72.57	295.94	-2.03	-74.60
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957921	0	36	0.0	-63.95	301.83	-0.44	-64.39
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2CCNC2=C1	REAL250004957922	0	37	0.0	-70.47	307.57	0.15	-70.32
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCC[NH2+]1	REAL250004957923	0	40	1.0	-78.39	303.40	-0.50	-78.89
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1	REAL250004957924	0	32	0.0	-70.57	278.44	-3.04	-73.61
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957925	0	37	1.0	-69.65	300.46	-0.96	-70.61
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC[NH2+]CC1	REAL250004957926	0	40	1.0	-95.34	301.79	-0.84	-96.18
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004957927	0	40	1.0	-72.62	312.01	-0.53	-73.15
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC[NH2+]C1	REAL250004957928	0	40	1.0	-80.64	301.85	-0.72	-81.36
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC=N1	REAL250004957929	0	36	1.0	-91.81	303.89	-2.82	-94.63
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC=N1	REAL250004957929	1	35	0.0	-66.99	300.43	-3.21	-70.20
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957930	0	39	1.0	-90.01	314.13	-0.63	-90.64
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004957931	0	40	1.0	-109.04	326.25	-0.24	-109.28
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC2=C1CCN2	REAL250004957932	0	37	0.0	-68.22	305.51	0.11	-68.11
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1	REAL250004957933	0	35	0.0	-70.15	298.70	-2.18	-72.33
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004957934	0	36	0.0	-71.22	303.19	-0.25	-71.47
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957935	0	41	0.0	-63.80	325.03	-1.55	-65.35
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957935	1	42	1.0	-72.70	328.12	-1.22	-73.92
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957936	0	40	1.0	-92.62	307.29	-1.83	-94.45
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2CCC1[NH2+]C2	REAL250004957937	0	41	1.0	-88.08	307.19	-0.50	-88.58
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957938	0	34	0.0	-63.53	292.52	-0.44	-63.97
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957939	0	33	0.0	-65.13	286.93	-0.43	-65.56
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957940	0	42	1.0	-66.65	315.21	-1.44	-68.09
COC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004957941	0	35	0.0	-67.99	292.10	-1.14	-69.13
O=C(CC1CCC2CC2C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957942	0	41	0.0	-62.84	317.70	2.44	-60.40
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957943	0	40	0.0	-65.53	327.25	0.12	-65.41
COCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957944	0	37	0.0	-63.18	306.63	-0.81	-63.99
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004957945	0	34	0.0	-64.64	299.65	-3.95	-68.59
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1COC2=CC=CC=C21	REAL250004957946	0	36	0.0	-65.80	302.32	0.50	-65.30
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=COC2=CC=CC=C12	REAL250004957947	0	34	0.0	-71.35	295.70	1.21	-70.14
CN1N=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1C1CC1	REAL250004957948	0	38	0.0	-66.40	317.26	0.50	-65.90
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CNC(=O)C1	REAL250004957949	0	32	0.0	-67.12	270.89	-3.86	-70.98
C=CCOCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957950	0	38	0.0	-65.55	319.88	-0.05	-65.60
CC1CCC(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004957951	0	41	0.0	-65.26	329.28	0.46	-64.80
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(C2CC2)C=C1	REAL250004957952	0	38	0.0	-67.57	316.94	3.10	-64.47
CC1=CCC(C)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004957953	0	41	0.0	-63.63	321.17	1.98	-61.65
CC(C)(C)CC(C)(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957954	0	45	0.0	-62.17	327.30	1.66	-60.51
CC1=CC=CC=C1C(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957955	0	40	0.0	-65.07	324.28	2.63	-62.44
CCCCC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004957956	0	45	0.0	-62.58	343.30	3.06	-59.52
O=C(CCCC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957957	0	43	0.0	-63.46	337.31	2.75	-60.71
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N(C)C1=O	REAL250004957958	0	35	0.0	-69.26	299.23	-0.39	-69.65
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC(C2CC2)=C1	REAL250004957959	0	38	0.0	-68.94	316.94	3.10	-65.84
CN(C)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1	REAL250004957960	0	38	0.0	-70.11	315.11	-0.54	-70.65
CC1(C)CCCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004957961	0	43	0.0	-66.13	326.28	1.95	-64.18
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004957962	0	43	0.0	-64.18	326.25	2.03	-62.15
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(CF)C=C1	REAL250004957963	0	34	0.0	-68.26	295.72	1.81	-66.45
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004957964	0	39	0.0	-68.83	306.00	2.21	-66.62
CCOCCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957965	0	43	0.0	-65.39	349.98	0.93	-64.46
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957966	0	33	0.0	-63.55	286.33	-1.67	-65.22
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957967	0	35	0.0	-66.76	289.88	-1.44	-68.20
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(C(F)F)CCC1	REAL250004957968	0	34	0.0	-64.62	287.09	0.57	-64.05
CC1=NOC(C2(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)CC2)=C1	REAL250004957969	0	37	0.0	-66.70	313.87	1.47	-65.23
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN(C2CC2)N=C1	REAL250004957970	0	35	0.0	-67.00	301.79	0.21	-66.79
COC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1	REAL250004957971	0	37	0.0	-68.87	313.14	-0.77	-69.64
O=C(CC1CCCC1(F)F)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957972	0	37	0.0	-69.69	302.64	1.21	-68.48
CC(C)(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(F)F	REAL250004957973	0	36	0.0	-60.27	293.13	0.53	-59.74
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004957974	0	38	0.0	-69.95	307.57	0.38	-69.57
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=COC(C(F)F)=C1	REAL250004957975	0	31	0.0	-70.06	285.52	0.01	-70.05
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC1F	REAL250004957976	0	31	0.0	-69.73	261.30	-0.09	-69.82
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004957977	0	36	0.0	-83.79	304.04	-3.37	-87.16
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C(C2CC2)N=CO1	REAL250004957978	0	34	0.0	-67.14	294.26	-2.20	-69.34
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC(F)C1	REAL250004957979	0	37	0.0	-65.16	297.12	1.11	-64.05
NC(=O)[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004957980	0	38	0.0	-77.98	311.21	-2.88	-80.86
COC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957981	0	34	0.0	-65.08	282.77	-0.88	-65.96
O=C(COCC1CCCO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957982	0	39	0.0	-72.14	321.77	-0.72	-72.86
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=N1	REAL250004957983	0	36	0.0	-68.93	308.31	-1.14	-70.07
CC1(C)C(C)(C)C1(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957984	0	43	0.0	-64.89	324.28	1.69	-63.20
O=C(CC1CCSCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957985	0	38	0.0	-61.45	309.83	1.51	-59.94
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCOCC1	REAL250004957986	0	41	0.0	-62.60	317.52	-0.12	-62.72
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC2CCC1C2	REAL250004957987	0	41	0.0	-65.71	311.24	1.77	-63.94
CCOCCOCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957988	0	41	0.0	-64.12	340.96	-1.17	-65.29
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CSCC(=O)N1	REAL250004957989	0	33	0.0	-64.46	290.20	-2.73	-67.19
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C(C)(C)C	REAL250004957990	0	45	0.0	-63.10	323.99	1.71	-61.39
CC(CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957991	0	37	0.0	-63.43	310.26	1.06	-62.37
CCC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)(C)C	REAL250004957992	0	45	0.0	-61.71	331.82	1.89	-59.82
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC(F)(F)C1	REAL250004957993	0	34	0.0	-68.23	286.79	0.52	-67.71
COCC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957994	0	34	0.0	-67.57	297.73	-2.04	-69.61
CC(C)N1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004957995	0	37	0.0	-66.64	312.30	0.07	-66.57
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN(C2CC2)N=N1	REAL250004957996	0	34	0.0	-66.92	296.78	-1.30	-68.22
CN1N=C2CCCC2=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957997	0	38	0.0	-69.12	311.96	1.01	-68.11
CCCC1=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CO1	REAL250004957998	0	36	0.0	-66.84	309.97	-2.31	-69.15
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004957999	0	34	0.0	-64.40	295.11	1.04	-63.36
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1	REAL250004958000	0	39	0.0	-68.81	326.50	1.38	-67.43
C=CCCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=N1	REAL250004958001	0	37	0.0	-65.60	322.99	-0.63	-66.23
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@H]1C1CCC1	REAL250004958002	0	38	0.0	-67.07	310.54	2.10	-64.97
COC(=O)[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958003	0	37	0.0	-74.30	308.98	0.39	-73.91
C=C(C)[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958004	0	39	0.0	-69.01	314.23	0.06	-68.95
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958005	0	38	0.0	-66.42	302.84	1.47	-64.95
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN(C2CCC2)N=N1	REAL250004958006	0	37	0.0	-67.98	313.04	-0.86	-68.84
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NN1C1CCC1	REAL250004958007	0	38	0.0	-68.21	314.16	1.39	-66.82
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(C2CC2)C1	REAL250004958008	0	38	0.0	-64.69	309.92	2.05	-62.64
CC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1(F)Cl	REAL250004958009	0	34	0.0	-58.42	301.39	1.14	-57.28
CSC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CO1	REAL250004958010	0	32	0.0	-69.16	294.94	0.11	-69.05
CC(C)(C)C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958011	0	43	0.0	-65.01	340.08	2.55	-62.46
CS(=O)(=O)CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958012	0	36	0.0	-77.61	315.09	-3.12	-80.73
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2COCC2=C1	REAL250004958013	0	36	0.0	-67.78	303.73	0.29	-67.49
CC1CCCC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958014	0	43	0.0	-63.00	330.65	2.41	-60.59
CCCC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958015	0	39	0.0	-62.52	307.91	1.32	-61.20
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN2C=NN=C2C=C1	REAL250004958016	0	33	0.0	-64.18	288.74	2.29	-61.89
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCCO1	REAL250004958017	0	35	0.0	-69.89	284.43	-0.21	-70.10
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CO1	REAL250004958018	0	37	0.0	-62.30	308.94	1.04	-61.26
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCO1	REAL250004958019	0	41	0.0	-63.56	320.12	0.19	-63.37
COCCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004958020	0	41	0.0	-65.06	329.64	0.02	-65.04
O=C(COCC1=CC=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958021	0	37	0.0	-69.81	319.43	0.08	-69.73
COC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC1	REAL250004958022	0	41	0.0	-67.86	314.33	1.46	-66.40
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(C(F)F)O1	REAL250004958023	0	31	0.0	-66.45	285.67	-0.03	-66.48
CN1C(=O)CCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958024	0	38	0.0	-68.63	305.32	-0.93	-69.56
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCOC1	REAL250004958025	0	35	0.0	-65.72	283.24	-1.55	-67.27
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN(C(F)F)N=C1	REAL250004958026	0	31	0.0	-65.64	284.72	-1.18	-66.82
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004958027	0	39	0.0	-67.02	303.79	1.86	-65.16
CCN1C=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958028	0	37	0.0	-72.11	313.68	0.21	-71.90
CC(=CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958029	0	37	0.0	-65.61	309.89	1.03	-64.58
CC(=CC1=CC=CN=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958030	0	37	0.0	-67.20	309.54	0.98	-66.22
CC(=CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958031	0	37	0.0	-67.87	311.82	2.00	-65.87
COCC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958032	0	37	0.0	-66.16	317.83	-1.08	-67.24
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN=C2CCCN12	REAL250004958033	0	35	0.0	-74.12	295.54	0.38	-73.74
CC(=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)(C)C	REAL250004958034	0	40	0.0	-64.35	313.96	1.48	-62.87
CN1C=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC1=O	REAL250004958035	0	33	0.0	-76.01	288.86	-0.61	-76.62
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(CC2(F)F)C1	REAL250004958036	0	35	0.0	-65.70	302.76	1.46	-64.24
CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCNC1=O	REAL250004958037	0	38	0.0	-62.30	301.02	-2.03	-64.33
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958038	0	32	0.0	-66.72	282.69	0.28	-66.44
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958039	0	38	0.0	-71.99	300.99	0.69	-71.30
O=C(C=CC1=CC=CS1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958040	0	32	0.0	-65.78	290.31	1.16	-64.62
CC1=CC=C(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004958041	0	38	0.0	-66.39	321.44	2.77	-63.62
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958042	0	35	0.0	-66.60	299.90	2.06	-64.54
O=C(C=CC1=CC=CC=C1F)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958043	0	35	0.0	-70.14	305.57	2.13	-68.01
O=C(C=CC1=CC=CC(F)=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958044	0	35	0.0	-66.13	306.46	2.16	-63.97
COCC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958045	0	34	0.0	-62.60	283.49	-1.66	-64.26
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958046	0	37	0.0	-60.07	301.67	0.31	-59.76
CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCO1	REAL250004958047	0	38	0.0	-66.55	304.60	-0.56	-67.11
CCC(CC)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958048	0	39	0.0	-63.01	300.55	1.07	-61.94
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958049	0	39	0.0	-62.78	302.85	1.05	-61.73
CCCC(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958050	0	39	0.0	-63.29	306.43	1.91	-61.38
O=C(C=CC1=CC=C(F)C=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958051	0	35	0.0	-64.42	306.30	2.13	-62.29
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958052	0	34	0.0	-65.80	294.93	0.34	-65.46
CC1=CC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958053	0	38	0.0	-66.62	317.59	2.62	-64.00
CC1=CC=CC(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958054	0	38	0.0	-66.55	321.46	2.76	-63.79
CC1=C(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=NN1C	REAL250004958055	0	38	0.0	-69.01	321.87	0.37	-68.64
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCCC1F	REAL250004958056	0	37	0.0	-69.50	296.70	1.08	-68.42
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC=CCCC1	REAL250004958057	0	41	0.0	-64.53	310.71	1.92	-62.61
CCSC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958058	0	40	0.0	-65.15	327.15	1.94	-63.21
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958059	0	42	0.0	-62.43	325.06	1.83	-60.60
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC2=CC=CC=C21	REAL250004958060	0	38	0.0	-66.93	312.55	2.59	-64.34
C[C@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004958061	0	37	0.0	-64.44	307.07	2.09	-62.35
O=C(CCCC1=CC=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958062	0	39	0.0	-66.27	327.85	1.39	-64.88
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCOC1	REAL250004958063	0	38	0.0	-65.71	298.36	-0.77	-66.48
O=C(CCC1CCCOC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958064	0	41	0.0	-63.23	323.36	0.19	-63.04
COC(C)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958065	0	37	0.0	-64.93	304.67	-0.82	-65.75
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC1C1CCCC1	REAL250004958066	0	41	0.0	-65.65	326.42	2.65	-63.00
CCC1CCCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958067	0	43	0.0	-62.56	320.29	2.03	-60.53
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958068	0	37	0.0	-64.30	294.30	1.14	-63.16
COCC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958069	0	37	0.0	-64.14	301.12	-0.99	-65.13
CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCC1	REAL250004958070	0	40	0.0	-65.47	305.82	2.24	-63.23
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958071	0	35	0.0	-68.92	303.59	-0.10	-69.02
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958072	0	37	0.0	-63.93	302.62	1.37	-62.56
O=C(C=CC1=CN=CC(F)=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958073	0	34	0.0	-63.41	301.35	0.39	-63.02
CCNC(=O)CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958074	0	40	0.0	-74.34	332.55	-1.49	-75.83
CC1=CC=C(C(C)C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004958075	0	40	0.0	-64.89	328.45	2.77	-62.12
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1=O	REAL250004958076	0	34	0.0	-77.94	290.55	0.10	-77.84
CCC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958077	0	42	0.0	-63.35	317.50	1.50	-61.85
CO[C@@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004958078	0	38	0.0	-69.85	322.27	1.63	-68.22
CC(=O)N1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958079	0	38	0.0	-78.27	307.87	0.31	-77.96
CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958080	0	40	0.0	-64.00	323.14	-0.82	-64.82
C[C@@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004958081	0	37	0.0	-64.72	307.03	2.08	-62.64
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958082	0	40	0.0	-66.36	313.56	1.72	-64.64
CC[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958083	0	43	0.0	-64.20	331.35	2.39	-61.81
CC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958084	0	34	0.0	-62.20	290.00	1.66	-60.54
CC(C)C1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=CO1	REAL250004958085	0	36	0.0	-67.78	304.47	-2.39	-70.17
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN(CC2CC2)N=C1	REAL250004958086	0	38	0.0	-66.13	324.96	1.11	-65.02
CCC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCO1	REAL250004958087	0	41	0.0	-65.99	325.37	0.27	-65.72
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958088	0	35	0.0	-65.40	302.50	-0.26	-65.66
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958089	0	34	0.0	-65.91	293.19	0.25	-65.66
COC(=O)NCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958090	0	38	0.0	-64.45	323.09	-2.90	-67.35
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958091	0	35	0.0	-67.58	301.59	-3.71	-71.29
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958092	0	42	0.0	-63.49	328.19	1.80	-61.69
O=C(CCC1CCCCO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958093	0	41	0.0	-64.45	326.13	0.51	-63.94
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958094	0	38	0.0	-65.54	309.45	1.88	-63.66
O=C(C=CC1CCOCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958095	0	39	0.0	-66.32	318.16	0.09	-66.23
CC(C)N1C=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958096	0	37	0.0	-72.17	311.62	0.03	-72.14
CN(C)C1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC=N1	REAL250004958097	0	38	0.0	-67.87	317.59	0.72	-67.15
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958098	0	34	0.0	-69.83	290.13	-0.76	-70.59
CC1=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NO1	REAL250004958099	0	33	0.0	-70.95	286.28	-0.23	-71.18
O=C(COC1CCOCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958100	0	39	0.0	-68.61	317.78	-0.91	-69.52
CC(OC1CCCC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958101	0	41	0.0	-68.00	326.42	1.50	-66.50
CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958102	0	43	0.0	-64.40	332.64	2.46	-61.94
O=C(CCC1CCOCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958103	0	41	0.0	-64.62	323.44	0.18	-64.44
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2CCC1O2	REAL250004958104	0	36	0.0	-70.41	288.24	-1.00	-71.41
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958105	0	34	0.0	-66.71	293.51	-0.46	-67.17
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958106	0	34	0.0	-72.91	292.76	-0.50	-73.41
COCCCOCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958107	0	41	0.0	-62.92	340.65	-1.52	-64.44
CCC(SC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958108	0	34	0.0	-63.48	293.72	0.36	-63.12
CSC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958109	0	34	0.0	-64.73	290.51	0.35	-64.38
O=C(C=CC1=CSC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958110	0	31	0.0	-68.24	286.48	-0.72	-68.96
CCN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958111	0	38	0.0	-65.20	324.43	0.62	-64.58
CC1C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1C1CC1	REAL250004958112	0	38	0.0	-65.05	311.77	2.15	-62.90
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NC=C1	REAL250004958113	0	39	0.0	-62.35	320.12	1.01	-61.34
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCNC(=O)C1	REAL250004958114	0	38	0.0	-70.54	305.65	-2.53	-73.07
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC12CC2	REAL250004958115	0	38	0.0	-65.83	303.81	1.59	-64.24
O=C(COC1CCCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958116	0	41	0.0	-67.45	326.59	1.48	-65.97
COCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958117	0	34	0.0	-65.67	285.13	-1.60	-67.27
CCOC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958118	0	34	0.0	-67.77	284.91	-0.47	-68.24
CCOCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958119	0	37	0.0	-65.54	306.98	-0.63	-66.17
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958120	0	40	0.0	-67.56	326.51	1.01	-66.55
CC(C)OCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958121	0	37	0.0	-62.52	305.75	-0.65	-63.17
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958122	0	36	0.0	-63.15	306.24	0.59	-62.56
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958123	0	31	0.0	-66.00	266.52	-0.87	-66.87
O=C(COCC1CC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958124	0	35	0.0	-67.68	296.36	0.40	-67.28
CNC(=O)C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004958125	0	38	0.0	-69.67	310.41	-1.42	-71.09
COC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)SC=C1	REAL250004958126	0	32	0.0	-73.46	286.98	0.10	-73.36
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958127	0	31	0.0	-70.47	269.21	-1.97	-72.44
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958128	0	34	0.0	-73.91	291.09	-0.50	-74.41
CCCCCCOCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958129	0	43	0.0	-67.06	350.53	1.93	-65.13
CC(C)CCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958130	0	45	0.0	-63.25	355.01	2.96	-60.29
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C(Cl)SC=C1	REAL250004958131	0	28	0.0	-66.36	272.66	0.42	-65.94
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958132	0	35	0.0	-66.79	297.04	1.21	-65.58
CCCCCC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958133	0	45	0.0	-62.24	350.91	2.88	-59.36
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(N)=N1	REAL250004958134	0	34	0.0	-63.45	290.46	-2.02	-65.47
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958135	0	33	0.0	-64.11	290.62	-4.29	-68.40
CN1N=CC(Cl)=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958136	0	31	0.0	-64.86	281.55	-0.38	-65.24
COC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NC=N1	REAL250004958137	0	33	0.0	-67.06	291.36	-2.68	-69.74
N#CCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958138	0	34	0.0	-64.42	293.81	0.63	-63.79
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958139	0	38	0.0	-62.57	310.99	2.22	-60.35
CN1C=C(Cl)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958140	0	31	0.0	-71.57	286.72	-0.85	-72.42
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958141	0	34	0.0	-66.62	288.33	-0.02	-66.64
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958142	0	31	0.0	-65.78	275.65	0.47	-65.31
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958143	0	39	0.0	-60.78	297.37	0.85	-59.93
CC(C)N1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958144	0	37	0.0	-67.55	308.24	0.75	-66.80
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NN1C(F)F	REAL250004958145	0	31	0.0	-63.63	277.83	-0.55	-64.18
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958146	0	37	0.0	-60.41	291.81	0.76	-59.65
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004958147	0	34	0.0	-66.16	297.65	1.35	-64.81
N#CC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCCC1	REAL250004958148	0	41	0.0	-68.77	322.81	1.49	-67.28
CCCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958149	0	37	0.0	-67.21	309.83	0.74	-66.47
CC1=CC=CC(C)=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958150	0	40	0.0	-64.90	324.22	2.61	-62.29
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958151	0	35	0.0	-64.31	300.69	0.41	-63.90
CN1N=CC=C1CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958152	0	37	0.0	-63.00	311.78	-0.08	-63.08
CN1N=C(C2CC2)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958153	0	38	0.0	-66.94	318.38	1.21	-65.73
O=C(CCC1CCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958154	0	37	0.0	-63.79	299.85	1.45	-62.34
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2C=CNC2=N1	REAL250004958155	0	34	0.0	-71.63	294.80	0.16	-71.47
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958156	0	34	0.0	-69.75	290.42	0.32	-69.43
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CSC=C1Cl	REAL250004958157	0	28	0.0	-66.88	272.47	0.33	-66.55
CCC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958158	0	37	0.0	-71.60	312.22	-0.05	-71.65
COC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958159	0	35	0.0	-67.09	290.12	-1.18	-68.27
CN1CCC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1=O	REAL250004958160	0	38	0.0	-79.72	310.62	0.37	-79.35
CC1=CC(F)=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958161	0	33	0.0	-59.76	285.38	-0.23	-59.99
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(C2CC2)O1	REAL250004958162	0	35	0.0	-69.80	304.02	1.28	-68.52
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1C	REAL250004958163	0	37	0.0	-66.08	307.66	-0.87	-66.95
CCC1CCCC1(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958164	0	43	0.0	-67.49	326.89	2.09	-65.40
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=N1	REAL250004958165	0	34	0.0	-70.58	300.77	-1.35	-71.93
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2CC1C1CC12	REAL250004958166	0	39	0.0	-66.04	299.64	1.89	-64.15
CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)O1	REAL250004958167	0	38	0.0	-67.69	306.09	-0.62	-68.31
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@]12CCC[C@H]1OCC2	REAL250004958168	0	39	0.0	-67.29	307.02	-0.37	-67.66
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958169	0	38	0.0	-65.54	312.99	2.23	-63.31
CC1(C)COC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958170	0	41	0.0	-67.46	326.61	0.47	-66.99
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CO1	REAL250004958171	0	29	0.0	-64.08	271.29	-0.57	-64.65
CC(C)(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)CC(F)F	REAL250004958172	0	39	0.0	-60.78	307.71	1.08	-59.70
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL250004958173	0	39	0.0	-71.33	303.10	0.81	-70.52
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=CC1=O	REAL250004958174	0	34	0.0	-63.68	292.21	-0.20	-63.88
COCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958175	0	38	0.0	-68.24	316.07	0.82	-67.42
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=NN1C	REAL250004958176	0	37	0.0	-66.64	309.85	-0.16	-66.80
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958177	0	38	0.0	-65.21	308.03	-0.31	-65.52
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2C=CC=CN2N=C1	REAL250004958178	0	34	0.0	-72.22	294.62	0.66	-71.56
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)=N1	REAL250004958179	0	35	0.0	-61.87	295.82	-0.48	-62.35
CC1(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958180	0	37	0.0	-63.79	299.57	1.29	-62.50
COC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958181	0	33	0.0	-63.23	289.60	-4.35	-67.58
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=CO1	REAL250004958182	0	33	0.0	-67.21	284.47	-3.02	-70.23
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN=C2C=CNC2=C1	REAL250004958183	0	34	0.0	-68.95	293.71	-0.88	-69.83
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC2=CC=CN2C=N1	REAL250004958184	0	34	0.0	-72.42	295.47	2.31	-70.11
CC1=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C(C)S1	REAL250004958185	0	33	0.0	-68.00	292.44	-0.72	-68.72
CCC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958186	0	40	0.0	-64.63	325.86	2.72	-61.91
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NC=C2C=CC=CN21	REAL250004958187	0	34	0.0	-72.59	293.41	1.32	-71.27
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958188	0	30	0.0	-64.48	261.70	-2.25	-66.73
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN2C=CN=C2N=C1	REAL250004958189	0	33	0.0	-63.75	289.28	2.11	-61.64
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN2C=[NH+]C=C2C=C1	REAL250004958190	0	35	1.0	-81.62	298.18	2.90	-78.72
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN2C=NC=C2C=C1	REAL250004958190	1	34	0.0	-64.93	294.76	2.38	-62.55
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958191	0	34	0.0	-66.14	290.99	1.13	-65.01
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958191	1	35	1.0	-71.47	294.41	1.64	-69.83
CC1=NSC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958192	0	30	0.0	-65.60	275.94	-0.90	-66.50
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC2(CC2)CC1	REAL250004958193	0	41	0.0	-64.24	323.67	2.43	-61.81
COCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004958194	0	38	0.0	-68.72	307.35	0.02	-68.70
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC2=NC=CC=C2O1	REAL250004958195	0	33	0.0	-69.68	292.07	-0.52	-70.20
CCCCC(CC)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958196	0	45	0.0	-63.01	347.44	2.71	-60.30
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958197	0	34	0.0	-70.50	293.32	-1.57	-72.07
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1(F)F	REAL250004958198	0	31	0.0	-65.55	271.23	0.23	-65.32
COC1=CSC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958199	0	32	0.0	-67.88	289.27	-0.77	-68.65
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC2=NN=NN2C=C1	REAL250004958200	0	32	0.0	-66.28	284.51	-0.89	-67.17
COC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958201	0	35	0.0	-78.84	304.56	-2.96	-81.80
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1COC(=O)N1	REAL250004958202	0	30	0.0	-66.32	262.34	-4.82	-71.14
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCNC(=O)C1	REAL250004958203	0	35	0.0	-65.53	289.58	-2.88	-68.41
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958204	0	34	0.0	-70.38	287.55	-3.66	-74.04
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C(C1CC1)C1CC1	REAL250004958205	0	38	0.0	-65.23	304.81	2.65	-62.58
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC1	REAL250004958206	0	40	0.0	-63.83	312.00	1.74	-62.09
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958207	0	38	0.0	-65.59	314.97	2.40	-63.19
CC1COC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958208	0	35	0.0	-70.36	286.70	-0.41	-70.77
O=C(COCC1=CC=CC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958209	0	37	0.0	-68.09	317.36	0.17	-67.92
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@]12C[C@H]1CCC2	REAL250004958210	0	35	0.0	-67.85	286.13	1.12	-66.73
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CCO[C@H]1C1CC1	REAL250004958211	0	39	0.0	-64.44	314.87	0.41	-64.03
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958212	0	38	0.0	-63.08	307.42	-0.50	-63.58
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)=C1	REAL250004958213	0	36	0.0	-69.30	301.53	0.31	-68.99
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1C	REAL250004958214	0	36	0.0	-71.67	302.77	0.26	-71.41
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2C=COC2=CC=N1	REAL250004958215	0	33	0.0	-71.07	288.81	-0.59	-71.66
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@H]1CF	REAL250004958216	0	31	0.0	-69.06	269.09	0.22	-68.84
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958217	0	35	0.0	-72.56	304.59	1.53	-71.03
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC[C@@H]2C[C@@H]2CC1	REAL250004958218	0	41	0.0	-65.29	306.16	2.03	-63.26
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@H]1C1CCCO1	REAL250004958219	0	39	0.0	-65.01	316.60	0.50	-64.51
CSCC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958220	0	34	0.0	-61.97	293.25	0.38	-61.59
CSC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958221	0	32	0.0	-68.22	293.99	0.03	-68.19
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958222	0	39	0.0	-63.86	306.68	1.02	-62.84
CCCCCCC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958223	0	45	0.0	-63.62	354.77	2.98	-60.64
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NC=CC=N1	REAL250004958224	0	29	0.0	-73.51	259.21	-1.69	-75.20
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC=N1	REAL250004958225	0	30	0.0	-65.75	262.83	-3.83	-69.58
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN=CC(F)=C1	REAL250004958226	0	30	0.0	-62.70	269.14	-0.72	-63.42
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CN=N1	REAL250004958227	0	29	0.0	-66.87	258.62	-2.00	-68.87
CCN1N=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1C	REAL250004958228	0	37	0.0	-66.45	309.34	-0.02	-66.47
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958229	0	32	0.0	-62.68	281.05	-1.25	-63.93
CC(C)C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958230	0	40	0.0	-70.85	328.38	2.87	-67.98
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC12CCCC2	REAL250004958231	0	38	0.0	-66.73	303.58	1.82	-64.91
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958232	0	38	0.0	-63.45	302.11	1.73	-61.72
CSC=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958233	0	29	0.0	-64.50	265.61	-0.52	-65.02
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958234	0	30	0.0	-62.27	269.68	-0.90	-63.17
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958235	0	31	0.0	-68.57	269.19	-0.48	-69.05
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=CCC1	REAL250004958236	0	35	0.0	-64.48	285.57	0.90	-63.58
CC1CCC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958237	0	40	0.0	-63.32	313.70	1.79	-61.53
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N(C)N=C1	REAL250004958238	0	34	0.0	-65.53	285.06	-0.21	-65.74
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(CCC2)C1	REAL250004958239	0	38	0.0	-64.62	305.70	1.74	-62.88
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C2CCC(=O)C21	REAL250004958240	0	34	0.0	-66.99	286.66	0.31	-66.68
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958241	0	40	0.0	-66.39	327.38	1.16	-65.23
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2CC2C1	REAL250004958242	0	35	0.0	-64.32	283.42	1.16	-63.16
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958243	0	37	0.0	-64.19	292.67	0.86	-63.33
CC1=COC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958244	0	31	0.0	-67.99	272.06	-0.41	-68.40
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958245	0	37	0.0	-62.36	302.14	1.14	-61.22
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004958246	0	35	0.0	-64.46	284.55	1.21	-63.25
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC=CC1	REAL250004958247	0	35	0.0	-65.71	285.18	0.85	-64.86
CCCCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958248	0	40	0.0	-67.06	325.74	2.04	-65.02
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958249	0	33	0.0	-60.41	275.39	-0.14	-60.55
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1F	REAL250004958250	0	31	0.0	-69.35	265.02	0.14	-69.21
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC(=O)N1	REAL250004958251	0	35	0.0	-62.48	291.09	-2.89	-65.37
COCC(OC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958252	0	35	0.0	-65.78	297.06	-2.15	-67.93
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958253	0	38	0.0	-65.48	306.38	1.79	-63.69
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCO1	REAL250004958254	0	38	0.0	-68.69	301.94	0.33	-68.36
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CC1CCCC2	REAL250004958255	0	38	0.0	-66.53	299.62	1.71	-64.82
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C2(CC2)C12CC2	REAL250004958256	0	36	0.0	-66.88	305.58	2.28	-64.60
CC1=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC=C1	REAL250004958257	0	34	0.0	-66.56	291.42	0.35	-66.21
CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)COC1	REAL250004958258	0	35	0.0	-65.17	285.52	-1.48	-66.65
CC1=CC(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NO1	REAL250004958259	0	36	0.0	-65.75	308.43	0.49	-65.26
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CON=C1C1CC1	REAL250004958260	0	34	0.0	-66.15	295.97	0.50	-65.65
O=C(C=CC1CCCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958261	0	41	0.0	-65.31	327.22	2.49	-62.82
CCN1C=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958262	0	37	0.0	-67.48	314.47	0.24	-67.24
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN(C)N=C1	REAL250004958263	0	37	0.0	-68.54	311.85	-0.09	-68.63
CCCC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958264	0	42	0.0	-62.76	321.81	2.28	-60.48
CCC(C)OCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958265	0	37	0.0	-67.55	305.57	0.33	-67.22
CCOC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958266	0	40	0.0	-66.50	318.84	1.32	-65.18
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958267	0	38	0.0	-65.23	321.56	0.60	-64.63
CC1CC2CC2CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958268	0	41	0.0	-61.57	306.53	2.00	-59.57
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL250004958269	0	41	0.0	-64.35	310.69	2.08	-62.27
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958270	0	32	0.0	-72.38	272.94	-0.58	-72.96
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958271	0	31	0.0	-73.11	271.45	-1.36	-74.47
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958272	0	36	0.0	-65.24	306.57	0.41	-64.83
N#CCC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958273	0	35	0.0	-72.52	309.98	2.16	-70.36
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CN1	REAL250004958274	0	33	0.0	-79.69	291.28	-4.49	-84.18
CCC1=NC(C)=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958275	0	38	0.0	-60.98	314.77	0.23	-60.75
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CSC=C1	REAL250004958276	0	34	0.0	-63.33	298.11	1.12	-62.21
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CS1	REAL250004958277	0	34	0.0	-63.58	299.03	1.29	-62.29
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=NN1C	REAL250004958278	0	33	0.0	-67.29	283.67	-2.32	-69.61
CC1=CC=CC(C(C)C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958279	0	40	0.0	-64.94	328.46	2.77	-62.17
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958280	0	38	0.0	-64.68	305.56	-0.63	-65.31
CSCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958281	0	37	0.0	-62.63	317.69	1.35	-61.28
O=C(CN1C=C(Cl)C=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958282	0	31	0.0	-66.90	287.40	-0.47	-67.37
CCC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004958283	0	40	0.0	-64.15	333.01	3.02	-61.13
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)N1C=CN=C1	REAL250004958284	0	37	0.0	-60.32	307.68	1.50	-58.82
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)=N1	REAL250004958285	0	37	0.0	-71.80	312.25	0.10	-71.70
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958286	0	34	0.0	-68.12	292.10	-0.50	-68.62
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958287	0	38	0.0	-66.90	304.07	0.43	-66.47
CC(C)[N@@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958288	0	43	1.0	-65.12	317.24	1.24	-63.88
CC(C)[N@H+]1CCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958288	1	43	1.0	-71.44	318.73	1.16	-70.28
CC(C)N1CCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958288	1	42	0.0	-66.44	322.42	-0.70	-67.14
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C(Cl)N=CS1	REAL250004958289	0	27	0.0	-67.13	267.83	-1.52	-68.65
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958290	0	35	0.0	-62.17	293.40	0.25	-61.92
CC(C)C1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958291	0	38	0.0	-62.52	313.49	1.05	-61.47
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCOC1	REAL250004958292	0	35	0.0	-63.68	283.32	-1.31	-64.99
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC=CCC1	REAL250004958293	0	38	0.0	-64.11	298.28	1.64	-62.47
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCS(=O)(=O)N1	REAL250004958294	0	33	0.0	-72.55	288.90	-5.87	-78.42
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC2=C1OCO2	REAL250004958295	0	34	0.0	-75.96	293.56	0.23	-75.73
O=C(CCN1CCCC1=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958296	0	38	0.0	-71.10	316.01	-0.37	-71.47
CCCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958297	0	34	0.0	-65.28	295.98	0.69	-64.59
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(F)(F)C1	REAL250004958298	0	31	0.0	-60.53	270.10	0.05	-60.48
O=C(CCC1=NC=CS1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958299	0	33	0.0	-63.73	296.31	-0.50	-64.23
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2CCCCN2N=C1	REAL250004958300	0	38	0.0	-69.50	311.62	0.26	-69.24
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCSCC1	REAL250004958301	0	35	0.0	-62.88	291.67	0.88	-62.00
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958302	0	30	0.0	-68.17	263.31	-1.24	-69.41
CCCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958303	0	37	0.0	-66.15	315.01	0.30	-65.85
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958304	0	33	0.0	-66.56	284.84	-3.09	-69.65
CCC1=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CO1	REAL250004958305	0	33	0.0	-67.50	288.47	-3.07	-70.57
O=C(CC1=CSC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958306	0	30	0.0	-67.83	273.61	-1.25	-69.08
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958307	0	35	0.0	-69.96	294.54	-1.09	-71.05
CCCCSCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958308	0	40	0.0	-61.45	339.15	2.27	-59.18
O=C(COC1CCOC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958309	0	36	0.0	-70.37	300.14	-1.73	-72.10
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)SC=C1	REAL250004958310	0	34	0.0	-67.17	296.75	1.24	-65.93
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958311	0	35	0.0	-65.91	285.39	1.14	-64.77
CCOCCOC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958312	0	41	0.0	-69.94	340.39	-0.25	-70.19
CN1C=C(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958313	0	37	0.0	-66.12	314.18	0.14	-65.98
CCCCSC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958314	0	40	0.0	-65.84	336.18	2.07	-63.77
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004958315	0	34	0.0	-64.14	302.23	1.49	-62.65
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=N1	REAL250004958316	0	34	0.0	-66.46	301.47	-1.39	-67.85
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC(C2CC2)=N1	REAL250004958317	0	37	0.0	-66.59	316.15	-1.52	-68.11
CN1N=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1C1CC1	REAL250004958318	0	38	0.0	-75.16	322.33	0.61	-74.55
CC(C)C1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958319	0	40	0.0	-67.29	320.33	2.78	-64.51
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)SC=N1	REAL250004958320	0	33	0.0	-64.93	292.38	-0.67	-65.60
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC2(CC2)C1	REAL250004958321	0	41	0.0	-66.44	323.94	2.40	-64.04
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN(C2CCC2)N=C1	REAL250004958322	0	38	0.0	-68.42	317.91	0.62	-67.80
CSCC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958323	0	38	0.0	-62.32	323.16	1.72	-60.60
COCC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958324	0	38	0.0	-63.27	313.81	-0.34	-63.61
CCOC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC1	REAL250004958325	0	38	0.0	-66.27	314.09	1.24	-65.03
O=C(CCOCC(F)F)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958326	0	34	0.0	-64.53	298.50	-1.08	-65.61
CCC1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958327	0	38	0.0	-71.02	308.38	0.54	-70.48
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN2CCCCC2=N1	REAL250004958328	0	38	0.0	-73.09	313.33	1.00	-72.09
CC1=CSC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958329	0	34	0.0	-63.84	301.99	1.36	-62.48
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1CCC(=O)O1	REAL250004958330	0	31	0.0	-74.06	269.04	-0.14	-74.20
CN1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1=O	REAL250004958331	0	38	0.0	-65.12	308.60	-0.93	-66.05
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2CCCN2N=C1	REAL250004958332	0	35	0.0	-69.47	295.87	-0.52	-69.99
CC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958333	0	33	0.0	-64.57	295.28	-0.42	-64.99
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(F)CCOCC1	REAL250004958334	0	35	0.0	-64.40	288.36	-1.37	-65.77
CC(=O)C1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958335	0	35	0.0	-72.25	305.67	-0.31	-72.56
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2C=NC=CN2N=C1	REAL250004958336	0	33	0.0	-69.81	290.06	-1.20	-71.01
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NN2CCOC2=C1	REAL250004958337	0	33	0.0	-71.61	286.23	-3.42	-75.03
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC2=NNN=C2N=C1	REAL250004958338	0	32	0.0	-63.42	282.64	-2.45	-65.87
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2C=CC=CN2C=N1	REAL250004958339	0	34	0.0	-77.39	294.12	2.08	-75.31
CC1=CN=C(F)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958340	0	33	0.0	-74.96	289.25	-0.24	-75.20
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCCCC1	REAL250004958341	0	43	0.0	-61.82	307.69	2.36	-59.46
COC1=CC(C)=CN=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958342	0	37	0.0	-73.74	312.54	0.14	-73.60
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CN2N=CC=C12	REAL250004958343	0	34	0.0	-68.61	292.67	1.04	-67.57
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CN=C1C1CC1	REAL250004958344	0	37	0.0	-66.27	309.70	1.49	-64.78
COCCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958345	0	38	0.0	-65.20	316.70	-0.43	-65.63
CC1=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=NN1C	REAL250004958346	0	37	0.0	-67.21	311.23	-0.19	-67.40
O=C(CC1=NOC(C2CC2)=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958347	0	37	0.0	-70.50	317.93	1.35	-69.15
O=C(CC1=CC(C2CC2)=NO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958348	0	37	0.0	-66.23	317.21	1.25	-64.98
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NC2=CC=NN21	REAL250004958349	0	33	0.0	-66.54	288.94	0.05	-66.49
CC(C)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958350	0	36	0.0	-65.29	305.58	0.23	-65.06
O=C(CC1CCNC1=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958351	0	35	0.0	-76.31	289.08	-1.93	-78.24
CCOC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958352	0	43	0.0	-65.16	338.43	1.24	-63.92
CCOCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958353	0	38	0.0	-71.24	318.43	-0.21	-71.45
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958354	0	34	0.0	-72.22	292.15	-0.65	-72.87
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958355	0	39	0.0	-62.50	317.07	1.42	-61.08
CCOC(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958356	0	37	0.0	-67.49	305.98	0.36	-67.13
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC1	REAL250004958357	0	37	0.0	-62.54	298.00	1.38	-61.16
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=CO1	REAL250004958358	0	30	0.0	-67.31	262.83	-3.83	-71.14
CC(C)CCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958359	0	40	0.0	-64.81	335.05	1.98	-62.83
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958360	0	40	0.0	-67.37	327.91	1.10	-66.27
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958361	0	38	0.0	-67.34	319.22	0.88	-66.46
C=CCCOCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958362	0	35	0.0	-66.88	298.84	0.15	-66.73
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958363	0	40	0.0	-66.89	325.09	0.88	-66.01
CC(C)CCOC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958364	0	43	0.0	-67.30	345.48	1.62	-65.68
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958365	0	38	0.0	-67.90	316.34	1.11	-66.79
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958366	0	34	0.0	-67.39	292.94	-0.63	-68.02
CC1=CN=C(F)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958367	0	33	0.0	-60.32	285.53	-0.22	-60.54
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NC(C2CC2)=C1	REAL250004958368	0	37	0.0	-66.47	312.68	1.25	-65.22
NC(=O)C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958369	0	32	0.0	-65.34	288.80	-4.24	-69.58
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1C	REAL250004958370	0	38	0.0	-69.19	313.95	-1.09	-70.28
CCCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958371	0	40	0.0	-66.69	323.93	3.05	-63.64
CC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCCC1	REAL250004958372	0	43	0.0	-61.12	317.74	1.98	-59.14
CC(C)CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004958373	0	43	0.0	-66.14	326.08	2.49	-63.65
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCCCCC1	REAL250004958374	0	43	0.0	-65.64	313.67	1.96	-63.68
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958375	0	34	0.0	-77.44	292.65	0.48	-76.96
CC1=CC=C(C#N)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958376	0	35	0.0	-61.75	304.41	1.97	-59.78
COC1=NC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958377	0	33	0.0	-65.70	290.59	-4.44	-70.14
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC2CC21	REAL250004958378	0	38	0.0	-65.31	299.43	1.65	-63.66
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC2CC2C1	REAL250004958379	0	38	0.0	-65.62	299.42	1.73	-63.89
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C(F)O1	REAL250004958380	0	28	0.0	-63.49	257.05	-1.02	-64.51
O=C(CN1C=C(C2CC2)C=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958381	0	38	0.0	-69.18	321.64	1.15	-68.03
CCCC1CCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958382	0	43	0.0	-65.63	330.82	2.36	-63.27
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958383	0	42	0.0	-62.88	316.98	1.54	-61.34
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958384	0	36	0.0	-66.57	297.77	0.42	-66.15
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NN1C1CC1	REAL250004958385	0	35	0.0	-68.27	297.90	0.77	-67.50
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004958386	0	33	0.0	-69.05	297.82	-0.51	-69.56
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC2=C1CCC2	REAL250004958387	0	38	0.0	-68.69	310.33	2.85	-65.84
COCCOCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958388	0	38	0.0	-64.10	319.11	-2.13	-66.23
CC1CCCCC1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958389	0	43	0.0	-63.20	326.95	2.29	-60.91
CC(C)OCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958390	0	34	0.0	-67.60	284.80	-0.47	-68.07
CCC(OC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958391	0	34	0.0	-66.09	284.19	-0.60	-66.69
O=C(CCC1=CSC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958392	0	33	0.0	-65.19	295.82	-0.60	-65.79
CN(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1	REAL250004958393	0	39	0.0	-65.73	320.52	1.79	-63.94
CCOC(=O)C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958394	0	37	0.0	-66.34	315.05	1.16	-65.18
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004958395	0	30	0.0	-67.47	275.71	-1.26	-68.73
CC1OC(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1C	REAL250004958396	0	41	0.0	-67.63	320.00	0.46	-67.17
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=N1	REAL250004958397	0	30	0.0	-67.19	267.10	-2.81	-70.00
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NC=C2CCCCN21	REAL250004958398	0	38	0.0	-71.01	310.62	0.86	-70.15
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958399	0	33	0.0	-67.34	285.52	-0.21	-67.55
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958399	1	33	0.0	-68.88	286.13	-0.60	-69.48
CC1=NC=CC(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958400	0	38	0.0	-64.75	322.54	0.37	-64.38
O=C(COCC(F)F)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958401	0	31	0.0	-72.73	277.54	-0.91	-73.64
NC(=O)C1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CO1	REAL250004958402	0	32	0.0	-73.14	288.64	-4.27	-77.41
COC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004958403	0	38	0.0	-65.94	304.74	0.33	-65.61
COC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCOC1	REAL250004958404	0	39	0.0	-66.89	310.82	-1.01	-67.90
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(C2CC2)CCC1	REAL250004958405	0	38	0.0	-65.94	300.33	1.76	-64.18
COC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC1	REAL250004958406	0	38	0.0	-68.15	304.95	0.50	-67.65
CCOC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958407	0	38	0.0	-63.90	311.92	-0.20	-64.10
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958408	0	33	0.0	-68.15	281.50	-2.25	-70.40
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC=CCO1	REAL250004958409	0	33	0.0	-69.22	276.28	-0.33	-69.55
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958410	0	34	0.0	-64.23	285.11	0.72	-63.51
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(CC2(F)F)C1	REAL250004958411	0	35	0.0	-65.70	302.76	1.46	-64.24
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958412	0	43	1.0	-65.47	332.11	0.02	-65.45
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CSCN1	REAL250004958413	0	31	0.0	-60.81	270.23	-3.50	-64.31
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CSC[NH2+]1	REAL250004958413	1	32	1.0	-69.30	273.48	-2.03	-71.33
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958414	0	37	1.0	-72.86	293.36	-1.34	-74.20
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC=C1C1CC1	REAL250004958415	0	38	0.0	-66.86	311.56	3.00	-63.86
O=C(C=CC1=NC=CS1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958416	0	31	0.0	-64.64	287.68	-0.56	-65.20
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1C	REAL250004958417	0	38	0.0	-70.28	317.65	1.02	-69.26
COC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=CS1	REAL250004958418	0	32	0.0	-74.63	289.27	0.19	-74.44
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C(F)(F)C12CCC2	REAL250004958419	0	35	0.0	-63.85	298.85	1.43	-62.42
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958420	0	37	0.0	-63.79	307.41	1.35	-62.44
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958421	0	33	0.0	-65.83	279.73	-7.44	-73.27
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958422	0	39	0.0	-61.60	306.43	-1.86	-63.46
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958422	1	40	1.0	-81.92	309.88	-1.59	-83.51
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958423	0	37	0.0	-64.21	306.93	-1.15	-65.36
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958424	0	32	0.0	-66.76	280.55	-0.26	-67.02
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958425	0	42	0.0	-62.71	318.57	-1.07	-63.78
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958425	1	43	1.0	-82.34	319.99	-0.87	-83.21
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1NOC2CCCC21	REAL250004958426	0	38	0.0	-64.74	303.35	-1.97	-66.71
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCOC1	REAL250004958427	0	37	0.0	-63.82	297.12	-4.06	-67.88
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCOC1	REAL250004958427	1	38	1.0	-75.33	297.30	-3.82	-79.15
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958428	0	42	1.0	-67.95	319.82	-1.29	-69.24
CC(C)(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCO1	REAL250004958429	0	41	0.0	-65.02	319.10	0.89	-64.13
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958430	0	43	1.0	-86.55	331.21	0.44	-86.11
CCC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958431	0	39	0.0	-61.43	300.54	1.72	-59.71
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004958432	0	40	1.0	-110.86	330.07	-0.19	-111.05
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958433	0	38	0.0	-64.82	321.76	-2.80	-67.62
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958433	1	39	1.0	-82.69	323.48	-2.50	-85.19
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958434	0	35	0.0	-63.94	300.44	-3.57	-67.51
C=CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958435	0	38	0.0	-67.25	315.82	2.85	-64.40
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCC1	REAL250004958436	0	43	1.0	-90.98	328.38	-0.81	-91.79
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1NCCC2=C1C=CO2	REAL250004958437	0	37	0.0	-68.57	307.45	-2.12	-70.69
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958438	0	35	1.0	-79.48	279.18	-4.70	-84.18
N#CC1=CN(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1	REAL250004958439	0	32	0.0	-67.35	291.60	-0.53	-67.88
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C2NCCOC21	REAL250004958440	0	35	0.0	-64.88	278.41	-3.41	-68.29
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C2[NH2+]CCOC21	REAL250004958440	1	36	1.0	-83.84	290.05	-3.00	-86.84
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958441	0	37	1.0	-67.31	299.60	-4.12	-71.43
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)NC=N1	REAL250004958442	0	31	0.0	-67.37	266.86	-1.08	-68.45
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C2CCC[NH2+]C21	REAL250004958443	0	38	1.0	-82.53	298.88	-0.57	-83.10
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958444	0	39	1.0	-71.77	318.31	-2.39	-74.16
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C2CCOCC21	REAL250004958445	0	36	0.0	-65.66	284.92	-0.24	-65.90
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL250004958446	0	37	0.0	-66.26	313.15	1.14	-65.12
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958447	0	39	0.0	-65.39	303.99	-1.97	-67.36
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958447	1	40	1.0	-85.63	306.06	-1.64	-87.27
CC1=NSC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1N	REAL250004958448	0	32	0.0	-63.40	284.33	-2.78	-66.18
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958449	0	40	1.0	-84.06	307.14	-1.12	-85.18
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958450	0	36	1.0	-73.53	299.22	-4.38	-77.91
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958450	1	35	0.0	-64.90	295.76	-4.78	-69.68
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C(C)O1	REAL250004958451	0	37	0.0	-69.17	312.33	1.23	-67.94
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958452	0	43	1.0	-92.52	315.74	-0.60	-93.12
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958453	0	35	0.0	-61.92	291.01	-1.33	-63.25
CN1C=CC([C@@H]2C[C@H]2C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958454	0	38	0.0	-74.80	323.11	0.72	-74.08
CCC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C(C)O1	REAL250004958455	0	37	0.0	-68.73	312.33	1.23	-67.50
CCC(F)(F)C(C)(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958456	0	39	0.0	-70.64	313.33	1.08	-69.56
CCC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958457	0	45	0.0	-63.30	342.41	2.31	-60.99
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958458	0	36	1.0	-97.54	303.57	-2.78	-100.32
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958459	0	32	0.0	-58.21	283.13	-3.02	-61.23
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCOC1	REAL250004958460	0	41	1.0	-88.20	317.14	-2.82	-91.02
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958461	0	43	1.0	-87.60	330.81	0.36	-87.24
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958462	0	42	0.0	-65.77	326.73	-1.27	-67.04
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958462	1	43	1.0	-83.19	329.34	-1.14	-84.33
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC=N1	REAL250004958463	0	33	0.0	-65.67	284.33	-3.09	-68.76
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C(C2CCC2)OC=N1	REAL250004958464	0	37	0.0	-70.17	311.15	-1.73	-71.90
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)(C1)CO2	REAL250004958465	0	39	1.0	-103.47	315.22	-3.61	-107.08
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958466	0	37	0.0	-69.60	303.46	-4.08	-73.68
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958467	0	43	1.0	-83.60	318.31	-1.21	-84.81
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC1	REAL250004958468	0	43	1.0	-83.78	328.68	-0.62	-84.40
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004958469	0	37	1.0	-82.59	303.90	-1.25	-83.84
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=CS1	REAL250004958470	0	30	0.0	-67.44	270.50	-1.44	-68.88
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958471	0	38	1.0	-94.02	296.08	-3.27	-97.29
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2C[NH2+]CCN2C=N1	REAL250004958472	0	38	1.0	-96.58	309.38	-0.75	-97.33
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2CNCCN2C=N1	REAL250004958472	1	37	0.0	-73.12	305.76	-2.07	-75.19
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958473	0	40	0.0	-66.65	310.20	1.38	-65.27
CSC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958474	0	37	0.0	-63.29	310.45	0.86	-62.43
NC(=O)C1=CN=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958475	0	33	0.0	-64.12	295.85	-5.97	-70.09
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(F)C1	REAL250004958476	0	31	0.0	-62.12	263.27	-0.06	-62.18
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC(C)=N1	REAL250004958477	0	36	0.0	-66.78	306.13	0.43	-66.35
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC2=NC=NN21	REAL250004958478	0	37	0.0	-66.64	305.30	1.12	-65.52
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958479	0	38	0.0	-64.79	319.44	-1.94	-66.73
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C[NH2+]CC12CCC2	REAL250004958480	0	41	1.0	-84.44	316.36	-0.55	-84.99
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958481	0	40	1.0	-87.48	315.39	-0.20	-87.68
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958482	0	37	0.0	-66.85	296.38	1.00	-65.85
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958483	0	35	0.0	-74.19	295.31	0.17	-74.02
C#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCC1	REAL250004958484	0	36	0.0	-66.36	299.09	1.35	-65.01
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC(C#N)C1	REAL250004958485	0	35	0.0	-70.72	296.08	0.70	-70.02
O=C(C=CC1=CC=C(F)N=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958486	0	34	0.0	-64.19	301.34	0.28	-63.91
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(N2C=CN=N2)CC1	REAL250004958487	0	34	0.0	-66.72	292.95	-0.82	-67.54
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CCC(CC1)CC2	REAL250004958488	0	41	0.0	-67.91	312.96	1.92	-65.99
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC2=NC=NN2C=C1	REAL250004958489	0	33	0.0	-67.50	289.62	1.38	-66.12
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL250004958490	0	39	0.0	-64.81	300.27	-0.40	-65.21
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958491	0	38	0.0	-60.95	309.27	-2.06	-63.01
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958491	1	39	1.0	-73.75	311.01	-1.76	-75.51
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958492	0	38	0.0	-61.63	321.00	-2.37	-64.00
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958493	0	40	0.0	-65.15	318.60	0.20	-64.95
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958494	0	34	0.0	-66.51	290.39	-0.90	-67.41
NC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC=N1	REAL250004958495	0	32	0.0	-68.87	278.53	-2.07	-70.94
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCOC1	REAL250004958496	0	41	1.0	-95.62	319.65	-3.41	-99.03
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NN1CCF	REAL250004958497	0	34	0.0	-62.04	294.92	0.10	-61.94
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC[NH2+]1	REAL250004958498	0	43	1.0	-81.37	329.67	-0.09	-81.46
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=CS1	REAL250004958499	0	33	0.0	-67.20	291.98	-0.67	-67.87
CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958500	0	37	0.0	-72.26	314.26	0.25	-72.01
C[C@H](CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958501	0	33	0.0	-59.26	284.69	0.22	-59.04
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958502	0	35	0.0	-73.13	293.22	1.78	-71.35
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(CC(F)F)CCC1	REAL250004958503	0	37	0.0	-64.61	303.72	1.06	-63.55
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL250004958504	0	35	0.0	-59.97	294.79	1.30	-58.67
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC(OC)C1	REAL250004958505	0	41	1.0	-89.91	322.61	-2.09	-92.00
N[C@]1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC[C@H](O)C1	REAL250004958506	0	37	0.0	-65.26	297.34	-5.87	-71.13
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC[C@H](O)C1	REAL250004958506	1	38	1.0	-88.45	300.65	-5.63	-94.08
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)[NH2+]C1	REAL250004958507	0	43	1.0	-69.40	324.92	0.03	-69.37
CC1(C(N)C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958508	0	36	0.0	-61.09	294.68	-2.58	-63.67
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12COC(C[NH2+]1)C2	REAL250004958509	0	36	1.0	-77.31	289.03	-3.43	-80.74
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12COC(CN1)C2	REAL250004958509	1	35	0.0	-62.92	285.97	-4.60	-67.52
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958510	0	37	1.0	-92.00	292.50	-2.28	-94.28
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC2=C(CCCC2)O1	REAL250004958511	0	38	0.0	-69.06	313.53	1.55	-67.51
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958512	0	35	0.0	-61.16	302.75	-1.98	-63.14
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CCC[NH2+]C1	REAL250004958513	0	35	1.0	-93.80	281.94	-1.24	-95.04
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958514	0	33	0.0	-67.76	272.17	-6.62	-74.38
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C[NH2+]CC2=CNN=C21	REAL250004958515	0	38	1.0	-89.75	307.98	-2.75	-92.50
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CNCC2=CNN=C21	REAL250004958515	1	37	0.0	-68.15	304.84	-4.11	-72.26
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958516	0	41	1.0	-105.25	313.53	-1.33	-106.58
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958517	0	33	0.0	-67.76	272.17	-6.62	-74.38
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958518	0	35	0.0	-68.63	293.05	-2.95	-71.58
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1CCC[NH2+]C1	REAL250004958519	0	37	1.0	-84.40	290.67	-1.38	-85.78
N#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC12CCC2	REAL250004958520	0	36	0.0	-60.60	307.74	1.55	-59.05
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(C1)CCOC2	REAL250004958521	0	39	0.0	-63.66	312.47	-0.30	-63.96
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2CCCC2=N1	REAL250004958522	0	37	0.0	-70.05	309.10	0.96	-69.09
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=COC2=C1CCCC2	REAL250004958523	0	38	0.0	-70.26	312.07	1.51	-68.75
CCC1(CC)CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958524	0	43	0.0	-64.69	331.12	2.18	-62.51
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958525	0	29	0.0	-67.02	260.44	-2.24	-69.26
CC1(C)[C@@H]2C[C@@H](C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)C[C@@H]21	REAL250004958526	0	41	0.0	-66.15	318.63	2.12	-64.03
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL250004958527	0	37	0.0	-70.85	313.37	1.12	-69.73
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958528	0	37	0.0	-63.52	303.25	1.31	-62.21
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958529	0	34	0.0	-69.80	290.22	-0.42	-70.22
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958530	0	36	0.0	-65.75	308.46	0.31	-65.44
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NN(CCF)C=C1	REAL250004958531	0	34	0.0	-70.53	299.35	-0.37	-70.90
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)SC=C1	REAL250004958532	0	34	1.0	-72.27	293.98	-2.05	-74.32
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958533	0	38	1.0	-98.44	308.83	-1.63	-100.07
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958534	0	33	0.0	-67.04	282.47	-4.06	-71.10
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004958535	0	41	1.0	-93.14	320.71	-0.11	-93.25
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CC(C[NH2+]1)CCC2	REAL250004958536	0	41	1.0	-75.84	308.06	-0.37	-76.21
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958537	0	42	0.0	-63.07	325.94	1.93	-61.14
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958538	0	41	1.0	-88.84	315.34	-1.56	-90.40
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=CO1	REAL250004958539	0	34	1.0	-78.57	288.35	-3.01	-81.58
NCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=CO1	REAL250004958539	1	33	0.0	-64.75	284.41	-3.39	-68.14
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C(F)(F)C12CC2	REAL250004958540	0	32	0.0	-65.96	286.53	0.97	-64.99
C=CCOC(=O)NCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958541	0	36	0.0	-60.91	314.22	-2.83	-63.74
COCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC=C1	REAL250004958542	0	35	0.0	-66.57	302.41	-1.30	-67.87
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004958543	0	41	1.0	-72.37	314.50	-0.15	-72.52
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2C=CCC(C2)C1	REAL250004958544	0	42	0.0	-59.80	296.26	2.93	-56.87
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958545	0	34	0.0	-66.24	292.28	-1.52	-67.76
O=C(COC1CCCOC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958546	0	39	0.0	-66.70	317.67	-0.90	-67.60
CN1N=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1F	REAL250004958547	0	31	0.0	-68.80	278.52	-1.43	-70.23
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1(F)F	REAL250004958548	0	34	0.0	-61.86	287.17	0.63	-61.23
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C(F)CC1CC1	REAL250004958549	0	34	0.0	-64.25	289.99	0.96	-63.29
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NC=C(Cl)C=N1	REAL250004958550	0	29	0.0	-67.65	275.85	-1.24	-68.89
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1COC(=O)N1	REAL250004958551	0	30	0.0	-68.80	262.62	-4.86	-73.66
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1COC(=O)N1	REAL250004958552	0	30	0.0	-66.35	262.49	-4.80	-71.15
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958553	0	40	1.0	-96.77	311.42	-0.73	-97.50
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958554	0	43	1.0	-100.80	322.61	-1.17	-101.97
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958555	0	41	1.0	-67.77	324.14	0.18	-67.59
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958556	0	34	0.0	-62.59	289.16	-1.07	-63.66
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(F)(F)C1	REAL250004958557	0	36	0.0	-59.52	307.05	-2.18	-61.70
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(F)(F)C1	REAL250004958557	1	37	1.0	-75.47	308.83	-1.81	-77.28
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958558	0	37	0.0	-63.72	303.75	-3.94	-67.66
CCC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC1	REAL250004958559	0	40	0.0	-61.73	315.60	1.98	-59.75
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958560	0	40	0.0	-62.07	317.19	-3.08	-65.15
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958560	1	41	1.0	-74.09	321.31	-3.29	-77.38
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958561	0	40	1.0	-68.01	301.20	-0.53	-68.54
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCSC1	REAL250004958562	0	38	1.0	-68.53	305.34	-1.74	-70.27
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958563	0	40	1.0	-97.10	311.78	-0.72	-97.82
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958564	0	34	1.0	-98.53	293.92	-2.72	-101.25
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958565	0	33	0.0	-65.32	292.41	0.38	-64.94
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958566	0	33	0.0	-63.00	287.96	-3.24	-66.24
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CON=C1C1CCC1	REAL250004958567	0	37	0.0	-67.67	312.25	0.95	-66.72
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C(F)CC1CCCC1	REAL250004958568	0	40	0.0	-64.38	320.06	1.95	-62.43
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(C1)CCCO2	REAL250004958569	0	39	0.0	-68.30	312.74	-0.08	-68.38
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC1	REAL250004958570	0	37	1.0	-67.19	292.46	-1.49	-68.68
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC1	REAL250004958571	0	37	1.0	-67.41	296.48	-1.72	-69.13
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958572	0	37	1.0	-69.45	299.01	-0.85	-70.30
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C[NH2+]C1	REAL250004958573	0	38	1.0	-83.04	305.14	-1.37	-84.41
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958574	0	43	1.0	-83.97	325.82	-0.33	-84.30
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1CCC2=CC=CC=C21	REAL250004958575	0	38	0.0	-66.90	312.37	2.56	-64.34
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C[NH2+]1	REAL250004958576	0	40	1.0	-77.43	305.36	-0.69	-78.12
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC(F)C1	REAL250004958577	0	34	0.0	-68.18	282.19	0.45	-67.73
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC=C1	REAL250004958578	0	34	1.0	-73.81	286.27	-3.05	-76.86
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958579	0	40	0.0	-65.09	313.08	1.63	-63.46
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)=CO1	REAL250004958580	0	37	0.0	-69.04	315.52	1.12	-67.92
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)[NH2+]C1	REAL250004958581	0	40	1.0	-74.50	304.43	-0.78	-75.28
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958582	0	36	1.0	-78.48	303.62	-3.10	-81.58
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958582	1	35	0.0	-65.70	300.15	-3.42	-69.12
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958583	0	38	0.0	-63.37	294.62	-2.50	-65.87
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958583	1	39	1.0	-78.96	296.92	-2.12	-81.08
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(CCC2)C[NH2+]1	REAL250004958584	0	41	1.0	-74.17	319.86	-0.21	-74.38
COC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CC(C)=N1	REAL250004958585	0	37	0.0	-64.60	316.71	-1.69	-66.29
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CCCC1CCC2	REAL250004958586	0	41	0.0	-67.60	313.69	2.00	-65.60
CCSC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958587	0	34	0.0	-66.49	293.18	0.49	-66.00
O=C(CC1COCCO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958588	0	36	0.0	-69.48	295.56	-1.54	-71.02
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(CF)CC[NH2+]C1	REAL250004958589	0	37	1.0	-73.81	295.70	-1.41	-75.22
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)[NH2+]C1	REAL250004958590	0	40	1.0	-73.19	304.41	-0.78	-73.97
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC(C(F)F)C1	REAL250004958591	0	36	0.0	-62.35	305.32	-2.16	-64.51
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC(C(F)F)C1	REAL250004958591	1	37	1.0	-94.85	305.29	-1.94	-96.79
COCCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958592	0	43	0.0	-60.33	331.05	-0.08	-60.41
CC(C)(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)(F)F	REAL250004958593	0	39	0.0	-59.68	306.90	0.93	-58.75
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958594	0	40	0.0	-64.82	314.35	1.61	-63.21
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(F)F	REAL250004958595	0	33	0.0	-61.49	279.13	0.12	-61.37
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C(C)C=N1	REAL250004958596	0	36	0.0	-64.53	300.70	0.43	-64.10
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC2=CC=NN21	REAL250004958597	0	38	0.0	-66.82	310.56	0.41	-66.41
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN=C2CCCC2=C1	REAL250004958598	0	37	0.0	-66.73	308.12	1.05	-65.68
CC1(C)CCOC1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958599	0	41	0.0	-68.82	320.30	0.51	-68.31
CCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)=N1	REAL250004958600	0	38	0.0	-61.63	317.30	0.13	-61.50
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958601	0	37	1.0	-91.84	304.15	-3.90	-95.74
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1[NH2+]CCC12CC2	REAL250004958602	0	38	1.0	-71.70	300.59	-0.50	-72.20
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(C2=CC[NH2+]CC2)CC1	REAL250004958603	0	42	1.0	-107.60	332.65	0.59	-107.01
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958604	0	40	0.0	-63.70	321.18	2.20	-61.50
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958605	0	43	1.0	-108.79	329.59	-0.92	-109.71
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCCCC1	REAL250004958606	0	42	0.0	-65.42	311.76	-0.67	-66.09
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCCCC1	REAL250004958606	1	43	1.0	-85.41	305.81	-0.92	-86.33
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004958607	0	41	1.0	-72.18	310.52	-0.42	-72.60
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NC(C)=N1	REAL250004958608	0	35	0.0	-66.22	301.95	-0.57	-66.79
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=NS1	REAL250004958609	0	30	0.0	-63.07	271.34	-0.66	-63.73
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958610	0	33	0.0	-66.71	292.28	-1.27	-67.98
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN=C(F)C(F)=C1	REAL250004958611	0	30	0.0	-59.22	275.43	-0.80	-60.02
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CCC2=CC=CC=C21	REAL250004958612	0	38	0.0	-65.48	312.55	2.63	-62.85
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958613	0	32	0.0	-78.02	292.18	-0.77	-78.79
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=C2CCOC2=C1	REAL250004958614	0	36	0.0	-71.81	303.57	0.84	-70.97
O=C(CC1C[C@@H]2COC[C@H]12)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958615	0	39	0.0	-65.73	311.66	-0.07	-65.80
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958616	0	33	0.0	-76.80	287.74	0.11	-76.69
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958617	0	32	0.0	-66.10	287.69	-0.28	-66.38
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958618	0	36	0.0	-64.38	296.79	0.69	-63.69
NC1=CN(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=C1	REAL250004958619	0	33	0.0	-69.53	285.96	-3.12	-72.65
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958620	0	31	0.0	-61.81	281.29	0.43	-61.38
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958621	0	40	0.0	-64.19	314.26	1.85	-62.34
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958622	0	38	1.0	-95.39	308.00	-1.73	-97.12
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958623	0	37	1.0	-93.43	299.83	-2.08	-95.51
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958624	0	40	1.0	-95.32	318.90	-1.30	-96.62
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN=C2OC=CC2=C1	REAL250004958625	0	33	0.0	-66.50	290.05	-1.73	-68.23
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958626	0	40	0.0	-60.51	312.31	1.46	-59.05
CCC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)OC	REAL250004958627	0	37	0.0	-64.22	298.55	-0.24	-64.46
CCC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC1	REAL250004958628	0	43	0.0	-63.47	330.28	2.41	-61.06
C#CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC[NH2+]CC1	REAL250004958629	0	42	1.0	-81.74	326.24	0.65	-81.09
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958630	0	37	1.0	-102.09	297.15	-2.18	-104.27
CC1=NC=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958631	0	37	0.0	-66.63	312.77	0.83	-65.80
CC1=CN=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958632	0	37	0.0	-65.34	312.91	0.87	-64.47
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2CCC(C2)C1	REAL250004958633	0	41	0.0	-64.96	309.73	1.92	-63.04
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958634	0	36	0.0	-62.11	296.82	0.06	-62.05
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958635	0	37	0.0	-67.28	302.87	1.40	-65.88
CCCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)OC=N1	REAL250004958636	0	36	0.0	-65.79	305.83	-2.31	-68.10
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958637	0	36	0.0	-69.87	301.68	0.28	-69.59
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1C[C@H](N2C=CN=N2)C1	REAL250004958638	0	37	0.0	-67.46	307.73	-0.85	-68.31
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2C=CNC2=CN=C1	REAL250004958639	0	34	0.0	-74.24	291.98	-0.85	-75.09
CC12CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)(C1)CO2	REAL250004958640	0	36	0.0	-64.57	296.34	-1.04	-65.61
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CC(CO1)CCC2	REAL250004958641	0	39	0.0	-66.08	302.31	-0.30	-66.38
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CC(C1)CO2	REAL250004958642	0	33	0.0	-66.00	274.34	-1.51	-67.51
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004958643	0	37	1.0	-85.66	292.58	-2.31	-87.97
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958644	0	35	0.0	-62.91	299.99	-3.47	-66.38
N#CC1CCCC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958645	0	41	0.0	-62.35	329.96	2.08	-60.27
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CC=CCC1	REAL250004958646	0	35	0.0	-63.92	284.17	1.02	-62.90
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958647	0	33	0.0	-64.80	280.59	-0.29	-65.09
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC2=CN=NN21	REAL250004958648	0	33	0.0	-68.55	287.67	-0.38	-68.93
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC12CCC2	REAL250004958649	0	41	1.0	-97.42	320.98	-0.63	-98.05
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)[NH2+]1	REAL250004958650	0	40	1.0	-65.08	311.61	-0.31	-65.39
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958651	0	41	1.0	-80.84	308.39	-0.66	-81.50
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CC1CC[NH2+]CC2	REAL250004958652	0	41	1.0	-95.51	314.62	-0.02	-95.53
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCCO1	REAL250004958653	0	40	0.0	-67.34	315.99	-3.17	-70.51
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(C1)CCC[NH2+]2	REAL250004958654	0	41	1.0	-88.05	321.05	-0.20	-88.25
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958655	0	39	1.0	-89.12	307.31	-1.75	-90.87
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958656	0	37	1.0	-90.39	297.95	-1.83	-92.22
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(C(F)F)CCCO1	REAL250004958657	0	35	0.0	-66.51	297.71	-1.00	-67.51
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(N2C=NC=N2)CC1	REAL250004958658	0	34	0.0	-61.50	291.55	1.81	-59.69
CC1=CC=CN=C1C=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958659	0	37	0.0	-68.05	315.07	1.10	-66.95
CCC1=CSC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958660	0	34	0.0	-65.32	296.16	1.20	-64.12
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958661	0	40	0.0	-65.02	317.87	1.78	-63.24
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NNC1=O	REAL250004958662	0	33	0.0	-63.11	288.70	-3.00	-66.11
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C2C=CC=CN2N=N1	REAL250004958663	0	33	0.0	-75.26	290.14	-0.82	-76.08
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCC2CC21	REAL250004958664	0	40	0.0	-66.00	310.80	-1.32	-67.32
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCC2CC21	REAL250004958664	1	41	1.0	-80.85	314.23	-1.06	-81.91
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958665	0	34	0.0	-58.21	287.42	-0.03	-58.24
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958666	0	35	0.0	-66.60	299.90	2.06	-64.54
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1C	REAL250004958667	0	37	0.0	-64.82	309.11	0.86	-63.96
CC(CN1C=CN=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958668	0	37	0.0	-60.91	308.85	1.37	-59.54
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1	REAL250004958669	0	40	1.0	-98.65	330.94	-0.39	-99.04
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958670	0	40	1.0	-93.46	311.68	-1.65	-95.11
CC1=NC(C#N)=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958671	0	34	0.0	-63.76	300.38	0.07	-63.69
CC12CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)(C1)OC2	REAL250004958672	0	36	0.0	-65.91	296.12	-0.98	-66.89
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(C2CC2)CCCO1	REAL250004958673	0	39	0.0	-64.42	313.07	0.61	-63.81
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958674	0	36	0.0	-66.12	294.95	-4.42	-70.54
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC[NH2+]C1	REAL250004958675	0	40	1.0	-79.26	310.91	-0.77	-80.03
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958676	0	34	0.0	-65.79	283.10	0.52	-65.27
CCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958677	0	31	0.0	-65.63	274.48	-0.11	-65.74
CN1C=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1=O	REAL250004958678	0	33	0.0	-75.51	285.75	-0.20	-75.71
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958679	0	40	1.0	-73.62	312.97	-0.89	-74.51
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958680	0	40	1.0	-72.68	313.07	-0.82	-73.50
C=CCC(CC(C)C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958681	0	43	0.0	-62.62	338.04	2.42	-60.20
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCO1	REAL250004958682	0	38	1.0	-78.66	300.03	-3.44	-82.10
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC=CC1	REAL250004958683	0	34	0.0	-64.65	280.16	-2.59	-67.24
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC=CC1	REAL250004958683	1	35	1.0	-90.78	283.47	-2.32	-93.10
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958684	0	35	0.0	-70.98	287.41	-0.26	-71.24
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958685	0	33	1.0	-93.31	277.53	-3.22	-96.53
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958686	0	42	1.0	-90.15	319.76	-1.13	-91.28
CC(C)(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC[NH2+]1	REAL250004958687	0	43	1.0	-80.93	322.38	-0.03	-80.96
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC1	REAL250004958688	0	39	0.0	-64.00	305.89	-1.56	-65.56
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC1	REAL250004958688	1	40	1.0	-72.70	306.76	-1.30	-74.00
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN=C2N=CC=CN12	REAL250004958689	0	33	0.0	-75.94	287.70	2.13	-73.81
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958690	0	42	0.0	-61.25	333.19	-1.20	-62.45
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958690	1	43	1.0	-72.96	329.43	-0.77	-73.73
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(CC2F)C1	REAL250004958691	0	35	0.0	-65.09	295.97	1.36	-63.73
CC(N)(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(F)(F)F	REAL250004958692	0	32	0.0	-62.15	280.43	-3.41	-65.56
CC1=CC=CC([C@@H](C)C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958694	0	40	0.0	-64.94	328.44	2.76	-62.18
COC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958695	0	37	0.0	-62.11	311.09	-1.65	-63.76
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958696	0	38	0.0	-64.30	302.12	1.68	-62.62
COCCOCC=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958697	0	39	0.0	-69.89	332.38	-1.55	-71.44
CC1=CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958698	0	38	0.0	-65.04	304.97	1.60	-63.44
CC[C@H](CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C(C)C	REAL250004958699	0	42	0.0	-62.98	317.66	1.54	-61.44
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958700	0	35	0.0	-65.09	283.79	1.23	-63.86
CCC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)N1C=NC=N1	REAL250004958701	0	36	0.0	-61.64	301.98	1.38	-60.26
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(CF)CC[NH2+]CC1	REAL250004958702	0	40	1.0	-84.74	308.52	-0.65	-85.39
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958703	0	33	0.0	-72.48	284.46	-3.34	-75.82
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958704	0	36	0.0	-67.83	300.28	-0.54	-68.37
CCC=CC=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958705	0	35	0.0	-65.76	299.81	1.38	-64.38
CC1=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)SC=C1	REAL250004958706	0	34	0.0	-63.84	299.50	1.28	-62.56
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN2N=CC=C2C=C1	REAL250004958707	0	34	0.0	-68.27	294.73	0.75	-67.52
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC2=NN=CN21	REAL250004958708	0	37	0.0	-63.72	302.11	1.79	-61.93
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1[NH2+]CCC12CCC2	REAL250004958709	0	41	1.0	-74.09	315.73	-0.31	-74.40
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC[C@@H]([NH3+])C1	REAL250004958710	0	40	1.0	-89.87	311.62	-1.82	-91.69
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004958711	0	42	1.0	-94.00	318.33	0.42	-93.58
CCN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958712	0	38	0.0	-68.45	310.59	-0.53	-68.98
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958713	0	35	0.0	-63.65	286.16	1.11	-62.54
COC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CN=C1	REAL250004958714	0	37	0.0	-70.96	317.12	-0.16	-71.12
O=C(CCC1=CC=CC(=O)N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958715	0	37	0.0	-65.72	316.16	-0.82	-66.54
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NC2=C1CCC2	REAL250004958716	0	37	0.0	-68.55	306.03	0.99	-67.56
O=C(CCCCCF)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958717	0	36	0.0	-64.92	301.04	1.04	-63.88
CCN1N=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1C	REAL250004958718	0	36	0.0	-67.10	304.42	-1.51	-68.61
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958719	0	43	1.0	-73.45	343.36	-2.50	-75.95
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958719	1	43	1.0	-73.45	343.36	-2.50	-75.95
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958720	0	40	1.0	-74.72	323.08	-3.25	-77.97
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958720	1	40	1.0	-74.72	323.08	-3.25	-77.97
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958721	0	40	1.0	-68.46	312.91	-0.81	-69.27
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCOC(=O)CC1	REAL250004958722	0	37	0.0	-67.78	300.52	0.32	-67.46
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(=O)CO1	REAL250004958723	0	31	0.0	-66.61	269.29	-1.93	-68.54
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958724	0	32	0.0	-68.41	280.98	-1.99	-70.40
O=C(CC1CC(C(F)F)C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958725	0	37	0.0	-65.87	312.30	1.52	-64.35
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CO1	REAL250004958726	0	38	1.0	-95.05	304.79	-3.93	-98.98
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958727	0	37	1.0	-78.75	305.61	-0.81	-79.56
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=CN(C)C1=O	REAL250004958728	0	37	0.0	-64.24	313.07	0.43	-63.81
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958729	0	33	0.0	-67.56	284.51	-2.10	-69.66
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@]12C[C@H]1[C@H](F)C2	REAL250004958730	0	32	0.0	-68.28	275.69	0.69	-67.59
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958731	0	40	1.0	-88.85	308.34	-0.59	-89.44
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958732	0	42	1.0	-70.60	316.72	-1.29	-71.89
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958732	1	42	1.0	-70.60	316.72	-1.29	-71.89
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CNCC(F)(F)C1	REAL250004958733	0	36	0.0	-61.74	298.79	-2.50	-64.24
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(F)(F)CC[NH2+]1	REAL250004958734	0	36	0.0	-61.81	299.48	-2.28	-64.09
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(F)(F)CCN1	REAL250004958734	1	36	0.0	-61.81	299.48	-2.28	-64.09
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958735	0	40	1.0	-92.94	311.27	-1.68	-94.62
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958736	0	41	1.0	-105.70	322.19	-3.33	-109.03
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958737	0	36	0.0	-65.23	304.93	-3.83	-69.06
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NC=C(F)C=N1	REAL250004958738	0	29	0.0	-67.72	265.49	-1.67	-69.39
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C(F)C1CC[NH2+]CC1	REAL250004958739	0	40	1.0	-86.84	312.40	-0.56	-87.40
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NN1CC1CC1	REAL250004958740	0	38	0.0	-67.12	311.64	1.70	-65.42
CC1(C)COCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958741	0	41	0.0	-62.81	311.01	-0.40	-63.21
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CC2=NN=CN21	REAL250004958742	0	33	0.0	-65.19	285.55	2.25	-62.94
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958743	0	43	1.0	-98.77	321.18	-1.18	-99.95
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958744	0	39	0.0	-66.57	314.23	-0.51	-67.08
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC(F)(F)CO1	REAL250004958745	0	35	0.0	-70.37	296.55	-0.03	-70.40
CC1=NN(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)N=N1	REAL250004958746	0	32	0.0	-68.48	282.43	-2.37	-70.85
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958747	0	36	1.0	-102.43	304.49	-2.88	-105.31
CCN1N=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1C	REAL250004958748	0	37	0.0	-73.26	313.56	0.03	-73.23
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958749	0	38	0.0	-72.93	311.28	2.51	-70.42
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958750	0	38	0.0	-63.66	303.89	1.97	-61.69
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN2N=NC=C2C=C1	REAL250004958751	0	33	0.0	-68.89	289.43	-0.54	-69.43
O=C(CCNC1=CN=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958752	0	37	0.0	-63.50	315.03	-1.44	-64.94
O=C(CC1CC2(CCC2)C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958753	0	41	0.0	-65.00	326.91	2.45	-62.55
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC2=CC=NN2C1	REAL250004958754	0	38	0.0	-62.90	311.61	0.08	-62.82
CN1C=C(OCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958755	0	35	0.0	-69.15	303.68	-0.88	-70.03
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NO1	REAL250004958756	0	33	1.0	-106.75	286.43	-3.68	-110.43
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NO1	REAL250004958756	1	33	1.0	-106.75	286.43	-3.68	-110.43
C=CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004958757	0	35	0.0	-66.12	285.23	1.12	-65.00
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958758	0	37	1.0	-86.14	293.47	-2.33	-88.47
CC(C)[C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958759	0	43	0.0	-65.97	330.31	2.21	-63.76
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)C[C@H]12	REAL250004958760	0	35	0.0	-66.63	288.73	1.19	-65.44
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958761	0	34	0.0	-65.42	295.09	0.36	-65.06
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958762	0	43	1.0	-92.04	327.16	-0.79	-92.83
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(C2CC2)CC[NH2+]C1	REAL250004958763	0	41	1.0	-91.15	313.78	0.21	-90.94
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958764	0	41	1.0	-94.38	317.22	-2.14	-96.52
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958765	0	41	1.0	-70.44	303.17	-0.95	-71.39
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2=CC=CN=C2C1	REAL250004958766	0	37	0.0	-64.27	307.28	0.86	-63.41
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCOC1	REAL250004958767	0	38	0.0	-61.76	302.70	-0.80	-62.56
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1COC(=O)O1	REAL250004958768	0	29	0.0	-71.83	258.78	-1.14	-72.97
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004958769	0	35	0.0	-65.30	279.39	0.96	-64.34
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1COC2COCC21	REAL250004958770	0	37	0.0	-63.49	298.12	-2.80	-66.29
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958771	0	33	0.0	-69.40	285.08	-0.24	-69.64
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958772	0	38	0.0	-70.71	301.02	-0.05	-70.76
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1[NH2+]CCC1C1CC1	REAL250004958773	0	41	1.0	-74.06	314.38	-0.11	-74.17
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958774	0	36	0.0	-62.27	302.26	-2.28	-64.55
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NN1C	REAL250004958775	0	34	0.0	-73.51	290.93	-0.87	-74.38
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)C[C@@H]12	REAL250004958776	0	35	1.0	-97.29	288.18	-2.18	-99.47
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCC2C1C2(F)F	REAL250004958777	0	35	0.0	-64.46	295.45	1.25	-63.21
O=C(CC12CCC(CC1)C2)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958778	0	41	0.0	-64.33	313.68	2.05	-62.28
CCCOCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958779	0	40	0.0	-65.30	328.48	0.17	-65.13
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CN2C=NN=C2C=N1	REAL250004958780	0	32	0.0	-63.98	284.51	0.36	-63.62
CC(C)C(C)C(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958781	0	45	0.0	-62.51	335.20	2.02	-60.49
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CO1	REAL250004958782	0	41	0.0	-63.57	318.07	-0.15	-63.72
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CCCC1C2(F)F	REAL250004958783	0	35	0.0	-67.71	295.52	1.30	-66.41
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C(C2CC2)C=CO1	REAL250004958784	0	35	0.0	-68.72	297.84	1.00	-67.72
CC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCO1	REAL250004958785	0	38	0.0	-66.97	301.11	0.22	-66.75
COC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=N1	REAL250004958786	0	37	0.0	-69.28	315.75	-1.45	-70.73
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CN2N=NC=C12	REAL250004958787	0	33	0.0	-64.77	287.56	-0.31	-65.08
N#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCCNC1	REAL250004958788	0	38	1.0	-78.64	306.42	-1.36	-80.00
N#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC[NH2+]C1	REAL250004958788	1	38	1.0	-78.64	306.42	-1.36	-80.00
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C2C3CC1C(=O)C32	REAL250004958789	0	35	0.0	-72.94	292.59	0.68	-72.26
NOCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958790	0	33	0.0	-65.80	280.62	-3.26	-69.06
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958791	0	38	0.0	-63.92	310.31	2.05	-61.87
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958792	0	32	0.0	-63.89	279.75	-0.40	-64.29
CC1=NN(C)C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958793	0	37	0.0	-67.45	312.33	-0.33	-67.78
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958794	0	42	0.0	-64.09	325.66	1.81	-62.28
CC1(C)CC2(CC2C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958795	0	41	0.0	-67.03	328.99	2.37	-64.66
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCC12CCC2	REAL250004958796	0	41	0.0	-66.16	317.16	2.07	-64.09
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958797	0	41	1.0	-99.76	323.08	-2.35	-102.11
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(C2CCC2)C1	REAL250004958798	0	41	0.0	-65.16	324.98	2.51	-62.65
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CO1	REAL250004958799	0	41	1.0	-95.43	323.88	-3.18	-98.61
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958800	0	42	1.0	-69.17	323.63	-1.31	-70.48
CC1=NN=C2CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)CN12	REAL250004958801	0	37	0.0	-64.74	309.02	0.94	-63.80
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958802	0	37	0.0	-66.85	294.96	-3.37	-70.22
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958802	1	37	0.0	-66.85	294.96	-3.37	-70.22
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NN1	REAL250004958803	0	34	1.0	-93.89	290.08	-4.78	-98.67
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958803	1	33	0.0	-64.61	286.62	-5.18	-69.79
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958803	1	33	0.0	-64.61	286.62	-5.18	-69.79
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958804	0	40	1.0	-65.55	308.58	-0.29	-65.84
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004958805	0	41	1.0	-92.32	314.28	-0.42	-92.74
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958806	0	33	0.0	-62.68	278.88	-5.29	-67.97
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958807	0	39	1.0	-66.75	298.89	-1.82	-68.57
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958808	0	39	1.0	-67.99	299.30	-1.83	-69.82
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958809	0	40	1.0	-65.65	308.65	-0.29	-65.94
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CC1(F)F	REAL250004958810	0	28	0.0	-66.98	252.46	-0.41	-67.39
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1CC1(F)F	REAL250004958811	0	28	0.0	-63.62	253.69	-0.47	-64.09
CC12CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)(C1)[NH2+]C2	REAL250004958812	0	38	1.0	-82.49	304.09	-1.19	-83.68
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=NS1	REAL250004958813	0	32	0.0	-63.21	289.41	-3.58	-66.79
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958814	0	42	1.0	-70.62	323.67	-1.31	-71.93
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958815	0	40	1.0	-88.42	308.36	-0.58	-89.00
CC12CC(CC(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)(C1)CO2	REAL250004958816	0	39	0.0	-65.13	312.65	-0.28	-65.41
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)C[C@@H]12	REAL250004958817	0	35	0.0	-67.89	290.07	1.19	-66.70
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958818	0	33	0.0	-68.11	274.54	-2.36	-70.47
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C[NH2+]C2	REAL250004958819	0	38	1.0	-91.97	301.46	-0.77	-92.74
CC(C)(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC[NH2+]C1	REAL250004958820	0	41	1.0	-78.97	321.50	-0.42	-79.39
CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC[NH2+]C1	REAL250004958821	0	43	1.0	-65.56	316.48	0.54	-65.02
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(C2CCC[NH2+]2)CC1	REAL250004958822	0	41	1.0	-87.65	319.27	0.51	-87.14
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958823	0	38	1.0	-71.57	291.59	-4.00	-75.57
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=C1C#N	REAL250004958824	0	34	0.0	-62.34	302.92	0.08	-62.26
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1CCC(=O)O1	REAL250004958825	0	31	0.0	-75.06	269.14	-0.17	-75.23
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958826	0	37	1.0	-83.26	292.16	-2.35	-85.61
CC(C)(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC[NH2+]C1	REAL250004958827	0	43	1.0	-87.97	322.03	-0.49	-88.46
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC=CCC1	REAL250004958828	0	41	1.0	-71.86	317.68	-0.60	-72.46
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC=CCC1	REAL250004958828	1	41	1.0	-71.86	317.68	-0.60	-72.46
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCSCC1	REAL250004958829	0	38	1.0	-70.77	297.62	-0.65	-71.42
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCSCC1	REAL250004958829	1	38	1.0	-70.77	297.62	-0.65	-71.42
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)(C1)OC2	REAL250004958830	0	36	1.0	-98.88	294.21	-4.50	-103.38
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958831	0	36	0.0	-62.12	309.85	-2.27	-64.39
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1F	REAL250004958832	0	33	0.0	-73.20	286.28	-1.07	-74.27
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(C1)CC[NH2+]C2	REAL250004958833	0	41	1.0	-85.45	313.35	-0.39	-85.84
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004958834	0	33	1.0	-106.69	295.75	-3.88	-110.57
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)S1	REAL250004958834	1	33	1.0	-106.69	295.75	-3.88	-110.57
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958835	0	36	0.0	-69.31	305.07	-3.33	-72.64
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958835	1	36	0.0	-69.31	305.07	-3.33	-72.64
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958836	0	45	1.0	-87.03	334.90	-0.43	-87.46
CCOCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958837	0	36	0.0	-61.03	301.25	-4.38	-65.41
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958838	0	36	0.0	-66.58	303.15	-3.18	-69.76
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958838	1	36	0.0	-66.58	303.15	-3.18	-69.76
COC1=CN=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1	REAL250004958839	0	33	0.0	-66.79	288.24	-2.75	-69.54
CC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC[NH2+]C1	REAL250004958840	0	40	1.0	-78.73	306.67	-0.97	-79.70
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C(F)C1CCC1	REAL250004958841	0	34	0.0	-63.57	282.36	0.65	-62.92
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C(F)C1CCOC1	REAL250004958842	0	35	0.0	-62.29	287.98	-1.31	-63.60
CCC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958843	0	41	0.0	-71.22	324.79	1.09	-70.13
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958844	0	36	1.0	-94.05	293.40	-2.70	-96.75
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NO1	REAL250004958845	0	36	1.0	-107.85	307.34	-2.90	-110.75
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(CCC2)CO1	REAL250004958846	0	39	0.0	-70.73	313.51	0.78	-69.95
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NC2=NC=CN2C=C1	REAL250004958847	0	33	0.0	-70.15	289.98	1.97	-68.18
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958848	0	37	1.0	-69.69	293.26	-1.84	-71.53
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC=CN=C1	REAL250004958849	0	39	1.0	-69.68	318.21	-1.98	-71.66
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2(CC(F)C2)C1	REAL250004958850	0	38	0.0	-64.37	312.33	1.83	-62.54
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958851	0	38	1.0	-91.77	298.91	-1.97	-93.74
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004958852	0	38	1.0	-92.87	298.05	-0.88	-93.75
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CO1	REAL250004958853	0	38	1.0	-92.83	303.89	-3.96	-96.79
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC([NH3+])CCO1	REAL250004958854	0	41	1.0	-81.58	316.73	-3.28	-84.86
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)C[C@H]12	REAL250004958855	0	41	1.0	-94.41	312.42	-0.99	-95.40
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC[NH2+]CCC1	REAL250004958856	0	38	1.0	-92.23	296.79	-0.58	-92.81
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC[NH2+]C12CCC2	REAL250004958857	0	41	1.0	-82.51	314.14	-0.41	-82.92
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC([NH3+])C1	REAL250004958858	0	37	1.0	-92.44	294.47	-2.39	-94.83
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958859	0	38	1.0	-91.51	304.91	-1.50	-93.01
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C12CC(C1)OC2	REAL250004958860	0	33	0.0	-64.44	274.50	-1.67	-66.11
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004958861	0	39	1.0	-71.49	302.41	-2.91	-74.40
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC2=CN=NN2C=C1	REAL250004958862	0	33	0.0	-65.11	289.16	-0.43	-65.54
CC1CC(=O)NCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958863	0	38	0.0	-64.02	307.51	-2.44	-66.46
CC1(C)C(C)(C)C1(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958864	0	40	0.0	-64.37	316.45	1.68	-62.69
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958865	0	41	1.0	-97.28	317.79	-1.33	-98.61
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=COC2=C1CNC2	REAL250004958866	0	35	1.0	-93.55	294.52	-1.66	-95.21
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=COC2=C1C[NH2+]C2	REAL250004958866	1	35	1.0	-93.55	294.52	-1.66	-95.21
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)C21	REAL250004958867	0	41	1.0	-91.19	319.92	-1.00	-92.19
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958868	0	35	0.0	-68.89	283.08	-1.45	-70.34
CC1(C)CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CO1	REAL250004958869	0	41	0.0	-64.15	325.88	0.12	-64.03
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCCC(=O)C1	REAL250004958870	0	39	0.0	-62.87	306.63	0.65	-62.22
COC1(C#N)CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958871	0	36	0.0	-63.25	307.77	-1.05	-64.30
CC1CCCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC1	REAL250004958872	0	43	0.0	-63.86	323.08	2.19	-61.67
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958873	0	34	0.0	-64.51	294.83	0.94	-63.57
CC1=NNC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=C1Cl	REAL250004958874	0	31	0.0	-64.86	286.21	-1.66	-66.52
N#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC(=O)C1	REAL250004958875	0	31	0.0	-63.87	278.93	-0.93	-64.80
CC12CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)(C1)CCO2	REAL250004958876	0	39	0.0	-66.38	308.73	-0.34	-66.72
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958877	0	37	0.0	-66.42	305.97	0.64	-65.78
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@@H]1C(F)F	REAL250004958878	0	31	0.0	-68.16	263.77	0.21	-67.95
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958879	0	40	1.0	-80.54	307.95	-1.00	-81.54
CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCS1	REAL250004958880	0	38	0.0	-64.25	312.61	1.53	-62.72
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=CCCC1	REAL250004958881	0	38	0.0	-63.77	300.34	1.48	-62.29
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(C2CCC2)CC1	REAL250004958882	0	38	0.0	-67.84	302.78	1.80	-66.04
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1(C2=CC=NC=C2)CC1	REAL250004958883	0	37	0.0	-66.50	306.46	1.57	-64.93
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C[NH2+]1	REAL250004958884	0	40	0.0	-69.16	316.52	-2.64	-71.80
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CN1	REAL250004958884	1	40	0.0	-69.16	316.52	-2.64	-71.80
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958885	0	36	0.0	-63.20	295.49	0.66	-62.54
COC1CC(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958886	0	41	0.0	-65.58	333.31	0.39	-65.19
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CCC1	REAL250004958887	0	40	1.0	-93.25	315.75	-1.74	-94.99
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC=CC1	REAL250004958888	0	38	1.0	-101.41	297.97	-1.00	-102.41
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2CC1C[NH2+]C2	REAL250004958889	0	41	1.0	-99.14	307.43	-0.23	-99.37
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC[NH2+]C12CC2	REAL250004958890	0	38	1.0	-83.11	302.56	-0.92	-84.03
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958891	0	43	1.0	-87.89	328.78	-0.35	-88.24
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958892	0	37	1.0	-103.19	301.46	-2.09	-105.28
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958893	0	37	1.0	-94.85	302.68	-2.06	-96.91
CCC1=C(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)=NO1	REAL250004958894	0	36	0.0	-69.19	305.69	0.31	-68.88
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CC[NH2+]C3)C[C@H]12	REAL250004958895	0	35	1.0	-100.14	286.91	-2.11	-102.25
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C2	REAL250004958896	0	41	1.0	-77.85	313.09	-1.16	-79.01
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=NNC=C1C1CCC1	REAL250004958897	0	38	0.0	-66.00	313.90	-0.11	-66.11
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=C(C2CCC2)C=NN1	REAL250004958897	1	38	0.0	-66.00	313.90	-0.11	-66.11
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@]12COC[C@H]1C2(F)F	REAL250004958898	0	33	0.0	-63.91	287.87	-1.31	-65.22
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958899	0	30	0.0	-69.88	265.13	0.45	-69.43
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958900	0	38	0.0	-61.44	307.02	-2.66	-64.10
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=CS1	REAL250004958901	0	34	0.0	-67.11	297.77	1.32	-65.79
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958902	0	40	1.0	-84.35	315.30	1.00	-83.35
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCOC1	REAL250004958903	0	41	1.0	-76.11	315.15	-3.16	-79.27
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCOC1	REAL250004958903	1	41	1.0	-76.11	315.15	-3.16	-79.27
CC1=C(C2CC2)ON=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958904	0	37	0.0	-67.17	315.83	1.16	-66.01
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C=CC[NH2+]C1	REAL250004958905	0	35	1.0	-84.39	282.20	-1.49	-85.88
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958906	0	36	0.0	-64.47	294.26	0.40	-64.07
N#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC2CC2C1	REAL250004958907	0	36	0.0	-61.69	297.41	0.94	-60.75
CC1(C)NC(=O)CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958908	0	38	0.0	-72.18	309.49	-2.57	-74.75
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)CC(F)(F)C1	REAL250004958909	0	33	0.0	-61.62	284.05	-2.84	-64.46
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1NC(=O)[C@H]2CC[C@H]21	REAL250004958910	0	36	0.0	-70.14	297.44	-2.46	-72.60
CC1CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C(C)O1	REAL250004958911	0	41	0.0	-63.02	326.84	0.15	-62.87
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=COC(Cl)=C1	REAL250004958912	0	28	0.0	-65.30	267.54	-0.49	-65.79
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)SC(F)=C1	REAL250004958913	0	31	0.0	-61.37	282.22	0.68	-60.69
CC1(C)[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)[C@@H]1C(F)F	REAL250004958914	0	37	0.0	-62.91	300.36	1.43	-61.48
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1=CC(C2CC2)=CC=N1	REAL250004958915	0	37	0.0	-69.17	313.04	1.19	-67.98
CC(CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958916	0	39	0.0	-62.95	322.89	1.07	-61.88
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1C2C3CC1CC32	REAL250004958917	0	36	0.0	-66.80	287.70	1.47	-65.33
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CC(N2C=CN=C2)C1	REAL250004958918	0	38	0.0	-69.66	315.58	1.84	-67.82
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)C1CCCN2C=NN=C12	REAL250004958919	0	37	0.0	-66.81	304.69	1.63	-65.18
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958920	0	38	1.0	-71.20	298.92	-2.50	-73.70
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1	REAL250004958920	1	38	1.0	-71.20	298.92	-2.50	-73.70
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004958921	0	38	1.0	-67.34	294.08	-0.79	-68.13
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958922	0	41	1.0	-73.41	316.29	-2.38	-75.79
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C1	REAL250004958923	0	41	1.0	-72.39	327.75	-1.99	-74.38
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2CC2C1	REAL250004958924	0	41	1.0	-73.66	316.72	-0.58	-74.24
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC[NH2+]C1)C1CC2CC2C1	REAL250004958924	1	41	1.0	-73.66	316.72	-0.58	-74.24
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C=N1	REAL250004958925	0	37	1.0	-103.70	312.95	-3.09	-106.79
CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)C[NH2+]1	REAL250004958926	0	37	1.0	-89.24	292.53	-1.45	-90.69
O=C([N-]S(=O)(=O)C1CC[NH2+]C1)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL250004958927	0	38	0.0	-66.07	318.04	2.94	-63.13
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]C2)O1	REAL250004958928	0	30	0.0	-66.86	266.87	-3.66	-70.52
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958929	0	42	1.0	-79.88	323.78	-1.02	-80.90
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958929	1	42	1.0	-79.88	323.78	-1.02	-80.90
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958930	0	42	1.0	-79.40	324.31	-1.23	-80.63
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958930	1	42	1.0	-79.40	324.31	-1.23	-80.63
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004958931	0	38	0.0	-75.36	324.68	0.86	-74.50
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=N1	REAL250004958932	0	36	0.0	-85.16	304.25	-1.08	-86.24
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958933	0	42	1.0	-76.69	324.74	-0.89	-77.58
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958934	0	40	1.0	-74.17	310.02	-0.23	-74.40
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958935	0	42	1.0	-75.52	324.74	-0.89	-76.41
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958936	0	43	1.0	-71.56	326.69	0.50	-71.06
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)[C@H]2C[C@H]21	REAL250004958937	0	41	1.0	-109.67	321.27	-0.75	-110.42
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCCC1	REAL250004958938	0	43	1.0	-89.49	323.65	0.39	-89.10
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C12CCC1CC[NH2+]2	REAL250004958939	0	41	1.0	-88.65	313.99	0.13	-88.52
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C(N)=N1	REAL250004958940	0	36	0.0	-79.04	302.20	-1.51	-80.55
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C12CC(C1)C[NH2+]2	REAL250004958941	0	38	1.0	-88.36	300.26	-0.77	-89.13
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C12CCC(C[NH2+]1)C2	REAL250004958942	0	41	1.0	-86.62	315.26	-0.16	-86.78
C[C@@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)N1C=NN=N1	REAL250004958943	0	35	0.0	-75.76	296.65	-0.68	-76.44
CNC(=O)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958944	0	37	0.0	-72.78	307.82	-2.30	-75.08
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958945	0	40	1.0	-80.06	319.97	-1.16	-81.22
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958945	1	40	1.0	-80.06	319.97	-1.16	-81.22
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958946	0	45	1.0	-76.82	346.24	-0.10	-76.92
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958947	0	45	1.0	-75.58	346.24	-0.10	-75.68
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1[C@H]2CCCO[C@H]21	REAL250004958948	0	39	0.0	-73.77	310.25	0.23	-73.54
CC1(C)CC1CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958949	0	43	0.0	-72.93	341.34	2.86	-70.07
COC1CCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958950	0	41	0.0	-75.38	325.59	0.26	-75.12
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC2CCCC21	REAL250004958951	0	41	0.0	-73.09	312.76	2.36	-70.73
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958952	0	43	1.0	-94.05	331.46	0.45	-93.60
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958953	0	40	1.0	-90.91	311.55	-0.62	-91.53
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CCC[NH2+]CC1	REAL250004958954	0	41	1.0	-110.56	314.95	0.36	-110.20
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958955	0	39	1.0	-99.70	302.82	-1.87	-101.57
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958956	0	45	1.0	-85.89	332.99	-1.10	-86.99
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958957	0	43	1.0	-90.17	325.97	-0.36	-90.53
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004958958	0	37	1.0	-82.17	297.27	-2.00	-84.17
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958959	0	39	1.0	-75.39	301.20	-1.93	-77.32
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004958960	0	38	1.0	-116.69	304.95	-1.44	-118.13
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958961	0	40	1.0	-79.31	312.06	-0.98	-80.29
CC(C)C(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(C)[NH3+]	REAL250004958962	0	45	1.0	-81.48	333.56	-0.26	-81.74
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958963	0	40	1.0	-87.26	328.01	-1.21	-88.47
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958963	1	40	1.0	-87.26	328.01	-1.21	-88.47
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958964	0	43	1.0	-106.48	324.29	-0.88	-107.36
CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCC[NH2+]1	REAL250004958965	0	43	1.0	-86.57	324.74	0.62	-85.95
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004958966	0	40	1.0	-92.13	315.02	-0.30	-92.43
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CO1	REAL250004958967	0	36	0.0	-79.76	306.43	-2.50	-82.26
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CO1	REAL250004958967	1	36	0.0	-79.76	306.43	-2.50	-82.26
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958968	0	36	0.0	-74.24	296.79	-2.07	-76.31
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958969	0	40	1.0	-100.73	315.35	-2.52	-103.25
CSCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958970	0	34	0.0	-70.58	292.94	0.62	-69.96
CC(C)(C)SCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958971	0	40	0.0	-75.14	327.60	1.82	-73.32
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004958972	0	40	1.0	-92.87	315.89	-1.25	-94.12
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]CC3)(C1)C2	REAL250004958973	0	41	1.0	-119.19	326.16	-0.76	-119.95
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958974	0	42	1.0	-116.36	337.50	0.92	-115.44
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958975	0	43	1.0	-90.23	329.95	0.19	-90.04
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004958976	0	40	1.0	-95.61	314.01	-1.27	-96.88
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C(F)C1CC[NH2+]C1	REAL250004958977	0	40	1.0	-96.87	313.86	-0.48	-97.35
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958978	0	41	1.0	-91.95	317.58	-3.28	-95.23
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958979	0	42	0.0	-70.39	339.74	-2.87	-73.26
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958980	0	40	1.0	-79.78	305.91	-1.29	-81.07
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004958981	0	43	1.0	-98.74	329.36	-0.84	-99.58
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958982	0	43	1.0	-76.73	318.48	-0.85	-77.58
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004958983	0	43	1.0	-86.90	322.81	-1.05	-87.95
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958984	0	43	1.0	-102.04	330.04	-0.74	-102.78
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC[NH2+]1	REAL250004958985	0	43	1.0	-97.17	329.72	0.23	-96.94
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958986	0	37	1.0	-88.05	294.17	-1.93	-89.98
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC2C=CC1[NH2+]C2	REAL250004958987	0	42	1.0	-70.34	317.90	0.57	-69.77
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958988	0	41	1.0	-104.45	316.41	-1.88	-106.33
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004958989	0	38	1.0	-78.70	295.87	-0.67	-79.37
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958990	0	38	1.0	-87.68	296.96	-2.14	-89.82
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958991	0	36	0.0	-70.25	313.98	-1.70	-71.95
CC(C)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958992	0	39	0.0	-73.00	308.77	1.45	-71.55
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958993	0	43	1.0	-88.07	342.74	1.01	-87.06
NCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=CO1	REAL250004958994	0	36	1.0	-87.24	300.61	-5.68	-92.92
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=CO1	REAL250004958994	1	36	1.0	-87.24	300.61	-5.68	-92.92
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1(F)F	REAL250004958995	0	37	1.0	-90.26	305.50	-1.78	-92.04
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004958996	0	38	1.0	-84.07	294.40	-0.75	-84.82
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004958997	0	43	1.0	-86.40	330.22	0.06	-86.34
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004958998	0	41	1.0	-69.96	305.97	0.74	-69.22
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004958999	0	41	1.0	-92.94	309.15	-0.39	-93.33
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004959000	0	41	1.0	-88.82	315.60	0.34	-88.48
CCC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959001	0	39	0.0	-72.00	304.66	1.38	-70.62
CCCC(CCC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959002	0	45	0.0	-73.04	343.25	3.37	-69.67
CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959003	0	40	0.0	-74.44	320.53	3.12	-71.32
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004959004	0	40	0.0	-73.78	325.15	2.89	-70.89
CC1CCCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959005	0	43	0.0	-70.79	320.06	2.25	-68.54
CC1CCCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959006	0	43	0.0	-72.68	324.68	2.32	-70.36
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1(C)C	REAL250004959007	0	43	0.0	-73.92	330.43	2.98	-70.94
CCCCC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959008	0	42	0.0	-73.42	329.87	2.22	-71.20
CC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959009	0	36	0.0	-75.03	297.09	0.59	-74.44
CS(=O)(=O)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959010	0	33	0.0	-88.88	289.74	-3.51	-92.39
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC2=CC=CC=C21	REAL250004959011	0	38	0.0	-75.25	313.28	2.92	-72.33
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC=CC1	REAL250004959012	0	35	0.0	-73.71	283.86	1.13	-72.58
C=CCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959013	0	37	0.0	-72.88	304.01	1.49	-71.39
CC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959014	0	40	0.0	-74.05	329.62	3.03	-71.02
CC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959015	0	36	0.0	-76.55	297.71	0.51	-76.04
CO[C@@H](C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959016	0	34	0.0	-77.00	281.27	-0.68	-77.68
CC1=NOC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959017	0	33	0.0	-73.99	282.34	-0.28	-74.27
CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959018	0	36	0.0	-74.42	302.27	0.65	-73.77
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCCCC1	REAL250004959019	0	43	0.0	-73.52	321.12	2.40	-71.12
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC=CCC1	REAL250004959020	0	38	0.0	-73.37	302.22	1.82	-71.55
COC1=NC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959021	0	37	0.0	-81.93	310.85	-0.41	-82.34
O=C(CCC(F)(F)F)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959022	0	33	0.0	-68.04	287.84	0.54	-67.50
CCC(NC(C)=O)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959023	0	40	0.0	-70.95	321.11	-1.48	-72.43
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC(C2CC2)=NN1	REAL250004959024	0	38	0.0	-72.80	318.83	0.17	-72.63
CC(Cl)(Cl)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959025	0	30	0.0	-66.28	280.03	0.55	-65.73
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CSC=N1	REAL250004959026	0	30	0.0	-77.87	271.67	-1.43	-79.30
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC12CC2	REAL250004959027	0	35	0.0	-74.78	291.17	1.64	-73.14
CC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959028	0	40	0.0	-73.54	324.99	2.86	-70.68
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=C(Cl)O1	REAL250004959029	0	31	0.0	-71.18	285.31	0.30	-70.88
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCOCC1	REAL250004959030	0	38	0.0	-74.54	301.43	-0.49	-75.03
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CSC=C1	REAL250004959031	0	31	0.0	-77.04	277.01	0.66	-76.38
O=C(CCC1=CC=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959032	0	39	0.0	-72.56	324.45	1.39	-71.17
CC1=NOC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959033	0	36	0.0	-75.08	305.16	0.55	-74.53
O=C(COC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959034	0	41	0.0	-76.91	327.73	1.65	-75.26
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959035	0	43	0.0	-72.84	324.71	2.33	-70.51
CCOCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959036	0	37	0.0	-71.15	303.73	-0.58	-71.73
O=C(CC1CCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959037	0	37	0.0	-73.28	296.11	1.45	-71.83
O=C(CC1CCOC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959038	0	38	0.0	-73.00	303.16	-0.51	-73.51
O=C(CC1=CCCCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959039	0	41	0.0	-73.21	324.10	2.59	-70.62
CC1=C(C)OC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959040	0	37	0.0	-78.13	309.91	1.08	-77.05
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=C(F)C=C1	REAL250004959041	0	34	0.0	-73.41	292.24	1.85	-71.56
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CN=C1	REAL250004959042	0	33	0.0	-74.16	280.81	0.01	-74.15
O=C(CC1=CC=CS1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959043	0	34	0.0	-72.42	298.46	1.48	-70.94
COC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959044	0	38	0.0	-82.25	313.17	2.18	-80.07
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CO1	REAL250004959045	0	31	0.0	-76.68	268.26	-0.31	-76.99
CC(=O)NCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959046	0	34	0.0	-70.58	286.58	-2.92	-73.50
CCCCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959047	0	45	0.0	-72.64	355.70	3.27	-69.37
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)SC=C1	REAL250004959048	0	34	0.0	-74.98	293.92	1.34	-73.64
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)S1	REAL250004959049	0	34	0.0	-77.10	298.83	1.50	-75.60
COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1	REAL250004959050	0	38	0.0	-77.52	315.27	1.09	-76.43
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC=C1F	REAL250004959051	0	34	0.0	-82.73	290.40	1.84	-80.89
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004959052	0	34	0.0	-78.02	285.84	1.78	-76.24
O=C(CCC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959053	0	40	0.0	-72.84	329.61	3.17	-69.67
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCCC1	REAL250004959054	0	40	0.0	-74.16	310.52	1.89	-72.27
CCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959055	0	39	0.0	-72.84	312.70	1.71	-71.13
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=CO1	REAL250004959056	0	34	0.0	-75.94	286.70	0.41	-75.53
O=C(CC1C=CCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959057	0	38	0.0	-73.72	303.57	1.89	-71.83
CCC(=O)NC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959058	0	40	0.0	-70.60	327.73	-1.28	-71.88
CN1C=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959059	0	34	0.0	-79.94	283.81	1.26	-78.68
O=C(CC1CCOCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959060	0	41	0.0	-71.61	319.12	0.22	-71.39
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1	REAL250004959061	0	37	0.0	-78.06	307.24	2.46	-75.60
COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959062	0	38	0.0	-81.04	315.44	1.05	-79.99
N#CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1	REAL250004959063	0	35	0.0	-73.06	306.65	2.19	-70.87
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCC1	REAL250004959064	0	37	0.0	-73.98	291.98	1.27	-72.71
CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959065	0	37	0.0	-75.74	301.98	2.37	-73.37
O=C(CC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959066	0	40	0.0	-73.00	311.41	1.98	-71.02
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959067	0	40	0.0	-76.11	323.41	3.04	-73.07
CC1=CC(C)=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959068	0	40	0.0	-78.73	328.65	3.10	-75.63
O=C(CCC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959069	0	43	0.0	-73.18	333.91	2.76	-70.42
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC(F)=C1	REAL250004959070	0	34	0.0	-77.93	292.26	1.85	-76.08
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CS1	REAL250004959071	0	31	0.0	-76.40	277.03	0.71	-75.69
CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959072	0	39	0.0	-69.99	301.40	1.18	-68.81
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1C	REAL250004959073	0	40	0.0	-76.02	318.72	2.94	-73.08
O=C(CC1=CSC=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959074	0	34	0.0	-72.17	298.20	1.31	-70.86
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1	REAL250004959075	0	40	0.0	-77.58	328.72	3.22	-74.36
CCCCC(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959076	0	45	0.0	-72.46	345.72	3.50	-68.96
CCC(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959077	0	39	0.0	-72.89	300.32	1.81	-71.08
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C(C)=C1	REAL250004959078	0	40	0.0	-75.65	323.26	3.08	-72.57
CC(C)SCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959079	0	37	0.0	-74.86	311.01	1.34	-73.52
CCCCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959080	0	40	0.0	-74.17	335.73	2.28	-71.89
CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959081	0	37	0.0	-78.45	307.25	2.45	-76.00
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1C	REAL250004959082	0	40	0.0	-78.98	324.33	2.95	-76.03
CCOCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959083	0	34	0.0	-76.56	282.78	-0.40	-76.96
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959084	0	34	0.0	-75.83	290.25	-0.52	-76.35
CSC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959085	0	34	0.0	-75.45	289.72	0.39	-75.06
CCSCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959086	0	37	0.0	-70.60	314.41	1.51	-69.09
CCCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959087	0	42	0.0	-72.65	334.20	2.49	-70.16
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C(C)O1	REAL250004959088	0	37	0.0	-76.48	308.61	1.24	-75.24
CCCC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959089	0	39	0.0	-73.55	308.37	1.44	-72.11
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)OC=C1	REAL250004959090	0	34	0.0	-76.28	286.27	0.29	-75.99
C=CCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959091	0	35	0.0	-74.56	305.54	1.27	-73.29
O=C(CC1CCCO1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959092	0	38	0.0	-78.52	304.31	0.40	-78.12
COCCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959093	0	38	0.0	-73.03	326.41	-0.22	-73.25
CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959094	0	37	0.0	-76.87	311.78	1.25	-75.62
CC(=O)NCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959095	0	37	0.0	-81.45	309.00	-2.29	-83.74
CN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959096	0	35	0.0	-80.57	289.92	1.64	-78.93
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCC[NH2+]1	REAL250004959097	0	37	1.0	-76.53	289.82	-1.06	-77.59
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC[NH2+]CC1	REAL250004959098	0	40	1.0	-99.93	308.74	-0.47	-100.40
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959099	0	36	0.0	-78.90	301.05	-0.38	-79.28
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1	REAL250004959100	0	36	0.0	-79.35	300.80	-0.33	-79.68
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1	REAL250004959101	0	40	1.0	-119.32	326.65	-0.18	-119.50
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCC[NH2+]C1	REAL250004959102	0	40	1.0	-98.10	308.62	-0.50	-98.60
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959103	0	39	1.0	-78.82	300.86	-1.88	-80.70
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959103	1	39	1.0	-78.82	300.86	-1.88	-80.70
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959104	0	42	1.0	-78.45	324.63	-1.23	-79.68
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959104	1	42	1.0	-78.45	324.63	-1.23	-79.68
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959105	0	39	1.0	-104.07	310.64	-1.69	-105.76
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959106	0	36	0.0	-74.21	300.30	-6.68	-80.89
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959107	0	36	0.0	-73.77	296.21	-0.05	-73.82
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959108	0	45	1.0	-78.04	339.03	0.42	-77.62
N[C@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004959109	0	39	0.0	-75.60	320.65	-0.61	-76.21
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959110	0	45	1.0	-107.66	353.64	-0.13	-107.79
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959111	0	41	0.0	-69.42	315.12	-1.36	-70.78
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCCC1	REAL250004959112	0	40	1.0	-93.19	309.54	-1.41	-94.60
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCCC1	REAL250004959112	1	40	1.0	-93.19	309.54	-1.41	-94.60
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959113	0	40	1.0	-106.99	326.77	-0.22	-107.21
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959114	0	42	1.0	-105.39	332.14	-0.91	-106.30
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1N	REAL250004959115	0	39	0.0	-79.21	318.70	0.43	-78.78
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CC=C1N	REAL250004959116	0	39	0.0	-80.19	318.70	0.40	-79.79
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1	REAL250004959117	0	39	0.0	-74.56	323.31	0.24	-74.32
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959118	0	39	0.0	-74.70	323.31	0.23	-74.47
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959119	0	43	1.0	-94.88	326.39	0.21	-94.67
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004959120	0	38	1.0	-74.25	299.22	-0.35	-74.60
CC(N)(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1	REAL250004959121	0	40	1.0	-89.07	311.64	-0.93	-90.00
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1	REAL250004959121	1	40	1.0	-89.07	311.64	-0.93	-90.00
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959122	0	42	1.0	-89.91	322.60	-1.12	-91.03
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959122	1	42	1.0	-89.91	322.60	-1.12	-91.03
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC2CCC1C2	REAL250004959123	0	41	0.0	-74.49	310.54	2.11	-72.38
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N1C	REAL250004959124	0	38	0.0	-81.06	309.67	2.08	-78.98
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959125	0	34	0.0	-77.40	290.29	0.47	-76.93
N#CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959126	0	35	0.0	-78.03	306.80	2.13	-75.90
O=C(CC1CCCCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959127	0	43	0.0	-72.67	328.05	2.61	-70.06
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC[NH2+]C1	REAL250004959128	0	37	1.0	-90.99	290.84	-1.28	-92.27
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959129	0	36	0.0	-70.49	301.76	-5.82	-76.31
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959129	1	36	0.0	-70.49	301.76	-5.82	-76.31
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959130	0	42	1.0	-94.38	322.26	-2.66	-97.04
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959131	0	40	1.0	-77.54	321.19	0.45	-77.09
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959132	0	43	1.0	-90.68	322.84	-1.03	-91.71
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959133	0	40	1.0	-86.77	321.05	0.17	-86.60
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959134	0	39	0.0	-70.98	321.11	0.67	-70.31
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959135	0	39	1.0	-75.20	306.68	-0.60	-75.80
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959136	0	42	1.0	-86.73	328.23	-0.02	-86.75
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959137	0	37	1.0	-75.27	299.50	-0.39	-75.66
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1CCCC[NH2+]1	REAL250004959138	0	40	1.0	-75.17	309.19	-0.29	-75.46
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959139	0	40	1.0	-83.04	330.51	-1.29	-84.33
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959139	1	40	1.0	-83.04	330.51	-1.29	-84.33
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959140	0	39	1.0	-79.80	300.98	-1.91	-81.71
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959140	1	39	1.0	-79.80	300.98	-1.91	-81.71
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1CCC[NH2+]1	REAL250004959141	0	37	1.0	-76.53	289.80	-1.07	-77.60
N[C@@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004959142	0	39	0.0	-75.12	320.68	-0.61	-75.73
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1CCCC[NH2+]1	REAL250004959143	0	40	1.0	-75.97	309.18	-0.30	-76.27
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959144	0	40	1.0	-83.12	330.39	-1.26	-84.38
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959144	1	40	1.0	-83.12	330.39	-1.26	-84.38
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959145	0	39	1.0	-79.91	300.46	-1.89	-81.80
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959145	1	39	1.0	-79.91	300.46	-1.89	-81.80
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959146	0	42	1.0	-79.67	319.78	-0.91	-80.58
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959146	1	42	1.0	-79.67	319.78	-0.91	-80.58
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004959147	0	38	1.0	-103.40	302.44	-0.46	-103.86
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959148	0	40	1.0	-73.28	310.15	-0.28	-73.56
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C[NH2+]CCO1	REAL250004959149	0	37	0.0	-76.95	297.62	-3.13	-80.08
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CNCCO1	REAL250004959149	1	37	0.0	-76.95	297.62	-3.13	-80.08
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959150	0	37	1.0	-98.31	294.01	-2.06	-100.37
CCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959151	0	39	1.0	-79.13	307.15	-1.72	-80.85
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959151	1	39	1.0	-79.13	307.15	-1.72	-80.85
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CSCN1	REAL250004959152	0	35	1.0	-76.54	291.58	-1.24	-77.78
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CSC[NH2+]1	REAL250004959152	1	35	1.0	-76.54	291.58	-1.24	-77.78
COCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959153	0	40	1.0	-80.97	319.33	-3.43	-84.40
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959153	1	40	1.0	-80.97	319.33	-3.43	-84.40
CCCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959154	0	42	1.0	-79.23	328.65	-0.94	-80.17
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959154	1	42	1.0	-79.23	328.65	-0.94	-80.17
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004959155	0	39	0.0	-75.60	320.56	-0.58	-76.18
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959156	0	43	1.0	-97.49	326.38	0.20	-97.29
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC[NH2+]CC1	REAL250004959157	0	43	1.0	-85.55	322.44	-0.12	-85.67
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCC[NH2+]C1	REAL250004959158	0	43	1.0	-75.42	322.54	0.08	-75.34
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC[NH2+]C1	REAL250004959159	0	40	1.0	-87.86	308.90	-0.75	-88.61
CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC[NH2+]C1	REAL250004959160	0	43	1.0	-87.17	323.97	0.48	-86.69
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959161	0	43	1.0	-110.20	329.35	-0.84	-111.04
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959162	0	43	1.0	-90.75	322.94	-1.06	-91.81
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959163	0	42	1.0	-76.34	319.90	-1.14	-77.48
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959164	0	35	0.0	-75.70	295.79	-1.26	-76.96
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCC1	REAL250004959165	0	37	1.0	-92.88	290.86	-1.96	-94.84
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCC1	REAL250004959165	1	37	1.0	-92.88	290.86	-1.96	-94.84
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1COCCN1	REAL250004959166	0	37	0.0	-71.52	296.89	-4.00	-75.52
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCC[NH2+]1	REAL250004959167	0	40	1.0	-85.88	309.14	-0.49	-86.37
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=COC=C1	REAL250004959168	0	31	0.0	-78.99	268.58	-0.32	-79.31
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959169	0	40	0.0	-71.54	314.71	-3.20	-74.74
O=C(CC1COCCN1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959169	1	40	0.0	-71.54	314.71	-3.20	-74.74
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1COCCN1	REAL250004959170	0	37	0.0	-72.19	297.61	-3.94	-76.13
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)S1	REAL250004959171	0	32	0.0	-77.88	287.35	-2.22	-80.10
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959172	0	37	1.0	-95.56	301.44	-2.92	-98.48
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959173	0	42	1.0	-98.50	323.51	-1.31	-99.81
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959174	0	39	1.0	-99.37	307.11	-1.75	-101.12
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCCC[NH2+]1	REAL250004959175	0	43	1.0	-73.87	320.64	0.19	-73.68
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959176	0	39	1.0	-73.48	300.00	-1.89	-75.37
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C(O)=C1	REAL250004959177	0	37	0.0	-80.49	309.56	-1.96	-82.45
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959178	0	36	0.0	-76.57	306.24	-2.53	-79.10
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959178	1	36	0.0	-76.57	306.24	-2.53	-79.10
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C12CCC(CC1)[NH2+]2	REAL250004959179	0	41	1.0	-85.60	315.25	-0.31	-85.91
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1(F)CC[NH2+]C1	REAL250004959180	0	37	1.0	-88.76	296.07	-1.26	-90.02
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959181	0	42	1.0	-98.22	321.81	-2.96	-101.18
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1	REAL250004959182	0	40	1.0	-74.31	310.57	-0.70	-75.01
COCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959183	0	36	0.0	-71.95	296.98	-4.50	-76.45
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C[NH2+]CC12CC2	REAL250004959184	0	41	1.0	-91.28	320.68	-0.12	-91.40
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959185	0	35	0.0	-70.27	295.97	-2.37	-72.64
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959186	0	42	1.0	-99.57	314.09	-1.35	-100.92
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC12CC[NH2+]C2	REAL250004959187	0	41	1.0	-108.37	322.65	0.06	-108.31
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C[NH2+]C1	REAL250004959188	0	37	1.0	-89.32	292.52	-1.58	-90.90
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959189	0	37	1.0	-100.69	300.07	-3.18	-103.87
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959190	0	34	0.0	-73.78	292.28	-1.98	-75.76
C#CCNCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959190	1	34	0.0	-73.78	292.28	-1.98	-75.76
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959191	0	37	0.0	-71.32	313.53	-3.38	-74.70
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959191	1	37	0.0	-71.32	313.53	-3.38	-74.70
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959192	0	36	0.0	-75.38	300.83	-1.44	-76.82
CN1N=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1N	REAL250004959193	0	36	0.0	-81.18	304.30	-1.91	-83.09
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959194	0	39	0.0	-76.96	317.04	0.24	-76.72
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCCC1	REAL250004959195	0	40	0.0	-74.79	310.58	1.78	-73.01
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=NN1C	REAL250004959196	0	37	0.0	-75.49	305.77	-0.08	-75.57
CC1=NOC(C)=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959197	0	36	0.0	-72.73	306.94	0.54	-72.19
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959198	0	44	1.0	-98.67	340.52	-1.52	-100.19
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959199	0	45	1.0	-78.40	342.54	-0.57	-78.97
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959199	1	45	1.0	-78.40	342.54	-0.57	-78.97
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959200	0	42	1.0	-76.86	328.80	0.33	-76.53
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCC1	REAL250004959201	0	40	1.0	-89.76	308.89	-0.25	-90.01
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959202	0	39	1.0	-75.51	306.39	-0.59	-76.10
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959203	0	42	1.0	-75.37	327.89	0.17	-75.20
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959204	0	40	1.0	-73.78	318.14	0.13	-73.65
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959205	0	41	1.0	-101.58	320.67	-1.22	-102.80
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959206	0	43	1.0	-89.42	325.08	0.08	-89.34
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959207	0	40	1.0	-96.23	310.17	-0.47	-96.70
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1C[NH2+]CCO1	REAL250004959208	0	37	0.0	-77.37	297.62	-3.14	-80.51
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1CNCCO1	REAL250004959208	1	37	0.0	-77.37	297.62	-3.14	-80.51
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=N1	REAL250004959209	0	35	0.0	-78.91	296.95	-1.41	-80.32
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCC1	REAL250004959210	0	40	1.0	-78.62	309.61	-1.34	-79.96
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C[NH2+]CCO1	REAL250004959211	0	40	0.0	-69.89	311.71	-3.39	-73.28
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CNCCO1	REAL250004959211	1	40	0.0	-69.89	311.71	-3.39	-73.28
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959212	0	40	1.0	-78.20	318.77	-0.99	-79.19
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959212	1	40	1.0	-78.20	318.77	-0.99	-79.19
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959213	0	43	1.0	-97.70	332.58	0.29	-97.41
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959214	0	34	0.0	-77.94	291.55	-3.24	-81.18
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959215	0	43	1.0	-79.66	341.46	-0.38	-80.04
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959215	1	43	1.0	-79.66	341.46	-0.38	-80.04
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1C[NH2+]CCO1	REAL250004959216	0	37	0.0	-77.28	297.62	-3.14	-80.42
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1CNCCO1	REAL250004959216	1	37	0.0	-77.28	297.62	-3.14	-80.42
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959217	0	45	1.0	-75.00	333.30	-0.65	-75.65
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCCC1	REAL250004959218	0	43	1.0	-101.71	321.42	0.00	-101.71
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCC1	REAL250004959219	0	40	1.0	-80.29	314.17	-1.26	-81.55
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCC1	REAL250004959219	1	40	1.0	-80.29	314.17	-1.26	-81.55
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959220	0	39	1.0	-89.82	306.77	-0.71	-90.53
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959221	0	39	0.0	-73.05	319.92	0.34	-72.71
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959222	0	39	1.0	-76.94	300.97	-0.73	-77.67
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959223	0	37	1.0	-98.16	293.97	-2.07	-100.23
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCCC[NH2+]1	REAL250004959224	0	43	1.0	-88.07	321.48	0.29	-87.78
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959225	0	39	1.0	-94.56	301.32	-1.96	-96.52
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=C1	REAL250004959226	0	35	0.0	-79.94	296.81	-2.27	-82.21
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959227	0	40	1.0	-74.03	318.10	-0.15	-74.18
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCC[NH2+]CC1	REAL250004959228	0	43	1.0	-104.60	320.04	-0.03	-104.63
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959229	0	43	1.0	-77.95	322.49	0.08	-77.87
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCC[NH2+]C1	REAL250004959230	0	43	1.0	-87.82	319.75	0.05	-87.77
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CC=N1	REAL250004959231	0	38	0.0	-75.16	318.52	-2.43	-77.59
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CC=N1	REAL250004959231	1	38	0.0	-75.16	318.52	-2.43	-77.59
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959232	0	42	1.0	-98.98	332.38	0.19	-98.79
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=C1	REAL250004959233	0	38	0.0	-79.67	316.80	-1.39	-81.06
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959234	0	39	0.0	-78.96	320.95	0.54	-78.42
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959235	0	45	1.0	-79.30	346.22	-0.43	-79.73
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959235	1	45	1.0	-79.30	346.22	-0.43	-79.73
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959236	0	43	1.0	-95.38	325.43	-0.99	-96.37
O=C(CCN1C=CC=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959237	0	37	0.0	-72.09	310.61	0.35	-71.74
CC1=NOC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959238	0	36	0.0	-74.20	305.03	0.36	-73.84
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959239	0	45	1.0	-73.78	333.31	-0.65	-74.43
COC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959240	0	38	0.0	-75.57	309.83	-0.36	-75.93
CC(C)OCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959241	0	43	0.0	-74.85	345.51	0.93	-73.92
COCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959242	0	40	0.0	-72.15	324.88	0.00	-72.15
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1	REAL250004959243	0	37	0.0	-73.86	298.18	1.44	-72.42
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CNC(=O)C1	REAL250004959244	0	35	0.0	-73.18	288.74	-3.03	-76.21
C=CCOCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959245	0	41	0.0	-74.96	338.13	0.76	-74.20
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL250004959246	0	42	0.0	-76.61	323.71	2.99	-73.62
O=C(CCN1C=CN=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959247	0	36	0.0	-71.78	304.42	-0.88	-72.66
CN1C(=O)CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959248	0	38	0.0	-75.66	308.22	-0.68	-76.34
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1(C(F)F)CCC1	REAL250004959249	0	37	0.0	-72.05	305.18	1.40	-70.65
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CN(C2CC2)N=C1	REAL250004959250	0	38	0.0	-75.99	319.88	1.01	-74.98
CC(C)(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(F)F	REAL250004959251	0	39	0.0	-68.59	311.38	1.35	-67.24
CC1CC(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959252	0	41	0.0	-78.19	325.62	1.22	-76.97
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCC1F	REAL250004959253	0	34	0.0	-77.92	278.97	0.73	-77.19
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=C(C2CC2)N=CO1	REAL250004959254	0	37	0.0	-75.74	312.51	-1.39	-77.13
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCC(F)C1	REAL250004959255	0	40	0.0	-72.83	315.15	1.96	-70.87
COC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959256	0	37	0.0	-74.04	301.02	-0.07	-74.11
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC(F)(F)C1	REAL250004959257	0	37	0.0	-69.91	304.59	1.33	-68.58
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CN(C2CC2)N=N1	REAL250004959258	0	37	0.0	-75.11	315.13	-0.53	-75.64
O=C(CCC1CC1(F)F)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959259	0	37	0.0	-73.95	313.36	1.86	-72.09
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1C[C@H]1C1CCC1	REAL250004959260	0	41	0.0	-75.19	328.41	2.91	-72.28
C[C@@H]1CC=CC[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959261	0	41	0.0	-74.31	320.46	2.34	-71.97
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC(C2CC2)C1	REAL250004959262	0	41	0.0	-74.32	328.13	2.86	-71.46
CCCC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959263	0	42	0.0	-71.81	326.16	2.14	-69.67
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCCO1	REAL250004959264	0	38	0.0	-78.14	302.47	0.65	-77.49
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCOC1	REAL250004959265	0	38	0.0	-71.84	301.79	-0.86	-72.70
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL250004959266	0	42	0.0	-74.41	321.54	2.66	-71.75
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CN=C2CCCN12	REAL250004959267	0	38	0.0	-84.18	313.64	1.18	-83.00
CC(=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(C)(C)C	REAL250004959268	0	43	0.0	-73.59	332.21	2.29	-71.30
CCCC=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959269	0	37	0.0	-74.79	304.38	1.54	-73.25
O=C(C=CC1=CC=CO1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959270	0	35	0.0	-75.71	300.79	1.06	-74.65
CC[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959271	0	41	0.0	-78.81	318.47	1.50	-77.31
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959272	0	38	0.0	-75.90	318.15	2.88	-73.02
COCC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959273	0	37	0.0	-71.33	301.58	-0.86	-72.19
CCC(C#N)(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959274	0	40	0.0	-68.48	319.92	1.12	-67.36
CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCO1	REAL250004959275	0	41	0.0	-72.42	316.52	0.14	-72.28
CCC(CC)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959276	0	42	0.0	-72.35	318.79	1.89	-70.46
CCC(C)C(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959277	0	42	0.0	-72.16	320.95	1.84	-70.32
CCCC(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959278	0	42	0.0	-72.56	324.23	2.72	-69.84
O=C(C=CC1=CC=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959279	0	37	0.0	-74.78	313.03	1.12	-73.66
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCCC1F	REAL250004959280	0	40	0.0	-73.17	314.95	2.18	-70.99
CC(C)CC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959281	0	45	0.0	-71.75	343.31	2.64	-69.11
C[C@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004959282	0	40	0.0	-73.73	325.13	2.89	-70.84
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCCOC1	REAL250004959283	0	41	0.0	-75.05	316.46	0.02	-75.03
COC(C)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959284	0	40	0.0	-73.77	322.92	-0.01	-73.78
CCC1(C)CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959285	0	40	0.0	-73.37	312.40	1.97	-71.40
COCC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959286	0	40	0.0	-73.59	319.37	-0.17	-73.76
CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCCC1	REAL250004959287	0	43	0.0	-73.42	322.06	2.94	-70.48
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959288	0	38	0.0	-77.90	321.85	0.72	-77.18
CCCC(C)=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959289	0	40	0.0	-73.07	320.87	2.19	-70.88
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=COC=N1	REAL250004959290	0	30	0.0	-76.30	263.09	-3.80	-80.10
CN1C=CC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1=O	REAL250004959291	0	37	0.0	-87.66	309.32	0.87	-86.79
CCC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(C)C	REAL250004959292	0	45	0.0	-72.89	335.75	2.31	-70.58
C[C@@H](C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CC=C1	REAL250004959293	0	40	0.0	-74.02	325.14	2.89	-71.13
C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959294	0	43	0.0	-73.99	331.22	2.53	-71.46
CN1N=CC=C1C=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959295	0	38	0.0	-74.40	320.59	0.52	-73.88
COC(=O)C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959296	0	37	0.0	-74.30	311.27	1.10	-73.20
COC(=O)NCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959297	0	38	0.0	-76.82	319.84	-2.89	-79.71
CC(C)(C)CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959298	0	45	0.0	-72.83	346.44	2.62	-70.21
O=C(C=CC1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959299	0	41	0.0	-75.16	327.11	2.65	-72.51
CC1=NN(C)C=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959300	0	37	0.0	-79.43	308.38	0.05	-79.38
CC1=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=NO1	REAL250004959301	0	36	0.0	-80.42	304.39	0.56	-79.86
CC(C)C(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959302	0	39	0.0	-71.96	302.77	1.21	-70.75
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC2CCC1O2	REAL250004959303	0	39	0.0	-78.73	306.29	-0.15	-78.88
CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959304	0	37	0.0	-75.72	311.88	0.31	-75.41
CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=N1	REAL250004959305	0	37	0.0	-82.12	311.12	0.27	-81.85
CCC(SC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959306	0	37	0.0	-72.22	311.44	1.14	-71.08
CSC(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959307	0	37	0.0	-73.52	308.76	1.17	-72.35
CC1C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1C1CC1	REAL250004959308	0	41	0.0	-73.82	330.43	2.90	-70.92
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCC12CC2	REAL250004959309	0	41	0.0	-74.38	321.94	2.44	-71.94
COCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959310	0	37	0.0	-75.04	303.38	-0.78	-75.82
CCOC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959311	0	37	0.0	-77.11	302.76	0.34	-76.77
CCOCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959312	0	40	0.0	-74.88	325.23	0.19	-74.69
CC(C)COC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959313	0	43	0.0	-77.09	344.37	1.82	-75.27
CC(C)OCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959314	0	40	0.0	-71.33	324.00	0.17	-71.16
O=C(CCC1=CC=NC=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959315	0	39	0.0	-72.00	324.49	1.40	-70.60
CN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959316	0	34	0.0	-75.17	283.54	-0.10	-75.27
O=C(COCC1CC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959317	0	38	0.0	-76.95	314.45	1.19	-75.76
O=C(CC1=NNC=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959318	0	34	0.0	-79.79	287.28	-1.18	-80.97
COC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959319	0	37	0.0	-83.29	309.19	0.29	-83.00
CC(=CC1=CC=CO1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959320	0	38	0.0	-76.12	315.29	1.97	-74.15
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C(N)=N1	REAL250004959321	0	37	0.0	-70.08	307.91	-1.18	-71.26
N#CCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959322	0	37	0.0	-73.25	312.06	1.45	-71.80
C=CCC(CC=C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959323	0	41	0.0	-73.55	327.69	2.74	-70.81
CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959324	0	37	0.0	-74.21	295.88	1.32	-72.89
CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959325	0	37	0.0	-76.45	305.75	0.77	-75.68
CC1=CSC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959326	0	34	0.0	-75.25	293.89	1.29	-73.96
CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959327	0	42	0.0	-69.97	315.63	1.66	-68.31
C=CC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959328	0	40	0.0	-69.43	310.06	1.58	-67.85
O=C(CCC1=CC=NC=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959329	0	38	0.0	-73.12	318.78	1.19	-71.93
O=C(CCC1CCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959330	0	40	0.0	-73.11	317.94	2.23	-70.88
CC1=CC(C)=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959331	0	37	0.0	-76.75	308.07	1.15	-75.60
COC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959332	0	38	0.0	-72.87	308.32	-0.35	-73.22
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=C(C2CC2)O1	REAL250004959333	0	38	0.0	-76.90	321.67	2.11	-74.79
CN1C=C(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=N1	REAL250004959334	0	37	0.0	-79.03	318.87	-0.56	-79.59
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC2CC1C1CC12	REAL250004959335	0	42	0.0	-72.37	311.81	2.30	-70.07
CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C(C)O1	REAL250004959336	0	41	0.0	-71.71	320.43	0.11	-71.60
CC1CC1C1CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959337	0	41	0.0	-75.07	327.83	2.87	-72.20
N#CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CO1	REAL250004959338	0	32	0.0	-73.59	289.50	0.18	-73.41
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=CC1=O	REAL250004959339	0	37	0.0	-72.28	310.31	0.58	-71.70
O=C(CCC1CCCO1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959340	0	41	0.0	-74.44	326.13	0.48	-73.96
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C(C)=N1	REAL250004959341	0	38	0.0	-70.59	314.19	0.30	-70.29
CC1(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959342	0	40	0.0	-73.21	317.68	2.07	-71.14
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=CO1	REAL250004959343	0	36	0.0	-76.17	302.69	-2.27	-78.44
CN1N=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959344	0	33	0.0	-73.32	279.79	-1.46	-74.78
CC1=CN=CN1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959345	0	38	1.0	-79.30	312.51	2.42	-76.88
CC1=C[NH+]=CN1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959345	1	38	1.0	-79.30	312.51	2.42	-76.88
CC1=NSC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959346	0	33	0.0	-72.48	293.70	-0.10	-72.58
COCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCC1	REAL250004959347	0	41	0.0	-76.31	324.74	0.80	-75.51
COC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959348	0	37	0.0	-79.72	311.42	-0.78	-80.50
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1(F)F	REAL250004959349	0	34	0.0	-74.83	289.33	1.03	-73.80
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1COC(=O)N1	REAL250004959350	0	33	0.0	-75.40	280.63	-4.02	-79.42
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCNC(=O)C1	REAL250004959351	0	38	0.0	-71.71	307.22	-2.06	-73.77
CN1C(=O)NCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959352	0	37	0.0	-77.30	305.56	-2.82	-80.12
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C(C1CC1)C1CC1	REAL250004959353	0	41	0.0	-73.28	321.73	3.47	-69.81
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCC1	REAL250004959354	0	43	0.0	-73.48	330.10	2.53	-70.95
O=C(C[C@@H]1C[C@H]1C1CC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959355	0	41	0.0	-73.35	332.83	3.15	-70.20
CC1COC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959356	0	38	0.0	-78.96	304.84	0.43	-78.53
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@]12C[C@H]1CCC2	REAL250004959357	0	38	0.0	-76.40	304.18	1.97	-74.43
CC[C@@H]1OCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959358	0	41	0.0	-72.27	325.59	0.28	-71.99
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C(C)=C1	REAL250004959359	0	39	0.0	-76.59	319.29	1.10	-75.49
CC1=CN=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1C	REAL250004959360	0	39	0.0	-79.13	320.54	1.04	-78.09
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1C[C@H]1CF	REAL250004959361	0	34	0.0	-75.89	286.70	0.97	-74.92
CN1C=NC(C=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959362	0	38	0.0	-81.56	322.69	2.32	-79.24
C=CCOCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959363	0	35	0.0	-76.71	295.68	0.18	-76.53
CSCC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959364	0	37	0.0	-70.82	311.35	1.18	-69.64
CC(C)(C)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959365	0	42	0.0	-73.16	324.94	1.84	-71.32
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=NC=CC=N1	REAL250004959366	0	32	0.0	-83.08	277.43	-0.95	-84.03
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)OC=N1	REAL250004959367	0	33	0.0	-74.43	280.93	-3.04	-77.47
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CN=CC(F)=C1	REAL250004959368	0	33	0.0	-71.66	287.23	0.06	-71.60
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=CN=N1	REAL250004959369	0	32	0.0	-75.52	276.83	-1.25	-76.77
O=C(CCC1CC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959370	0	37	0.0	-72.98	301.32	1.71	-71.27
O=C(CCN1C=NN=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959371	0	35	0.0	-70.69	299.15	-0.47	-71.16
CC1(C)C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959372	0	37	0.0	-73.22	295.34	1.32	-71.90
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC12CCCC2	REAL250004959373	0	41	0.0	-74.22	321.22	2.64	-71.58
O=C(CC1CC=CCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959374	0	41	0.0	-72.90	320.20	2.52	-70.38
CSC=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959375	0	32	0.0	-73.59	283.86	0.29	-73.30
CC1=NSC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959376	0	33	0.0	-71.30	287.94	-0.09	-71.39
CC1=COC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959377	0	34	0.0	-78.24	287.55	0.30	-77.94
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=CCC1	REAL250004959378	0	38	0.0	-73.65	303.57	1.69	-71.96
CC1CCC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959379	0	43	0.0	-72.73	331.94	2.60	-70.13
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N(C)N=C1	REAL250004959380	0	37	0.0	-74.66	301.92	0.54	-74.12
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC2(CCC2)C1	REAL250004959381	0	41	0.0	-74.20	323.94	2.48	-71.72
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C2CCC(=O)C21	REAL250004959382	0	37	0.0	-67.55	296.54	0.94	-66.61
CCCC(OCC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959383	0	43	0.0	-75.89	345.83	1.90	-73.99
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC2CC2C1	REAL250004959384	0	38	0.0	-73.64	300.63	1.93	-71.71
CC1(C)CCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959385	0	40	0.0	-72.60	310.70	1.71	-70.89
CC1=COC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959386	0	34	0.0	-77.08	290.27	0.34	-76.74
C=CC(CC)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959387	0	40	0.0	-71.17	319.75	1.94	-69.23
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1C[C@H]2C[C@H]2C1	REAL250004959388	0	38	0.0	-74.08	302.64	2.00	-72.08
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC=CC1	REAL250004959389	0	38	0.0	-73.71	303.20	1.69	-72.02
CCCCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959390	0	43	0.0	-75.71	343.98	2.86	-72.85
CC(C)(CF)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959391	0	36	0.0	-69.29	293.63	0.67	-68.62
CC(CF)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959392	0	33	0.0	-68.86	274.73	0.16	-68.70
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1F	REAL250004959393	0	34	0.0	-79.06	283.11	0.94	-78.12
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCC(=O)N1	REAL250004959394	0	38	0.0	-69.95	309.37	-2.11	-72.06
COCC(OC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959395	0	38	0.0	-75.82	311.65	-1.20	-77.02
CC1CCC(=CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959396	0	41	0.0	-74.52	323.52	2.59	-71.93
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCO1	REAL250004959397	0	41	0.0	-78.54	320.02	1.11	-77.43
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C12CC1CCCC2	REAL250004959398	0	41	0.0	-76.26	317.56	2.52	-73.74
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C2(CC2)C12CC2	REAL250004959399	0	39	0.0	-75.73	323.67	3.12	-72.61
O=C(COC1CC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959400	0	35	0.0	-77.48	293.15	0.39	-77.09
CC1=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)OC=C1	REAL250004959401	0	37	0.0	-75.72	308.62	1.12	-74.60
CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)COC1	REAL250004959402	0	38	0.0	-72.17	302.51	-0.72	-72.89
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CON=C1C1CC1	REAL250004959403	0	37	0.0	-75.47	314.19	1.26	-74.21
CCCC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(C)C	REAL250004959404	0	45	0.0	-71.60	340.38	3.25	-68.35
CCC(C)OCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959405	0	40	0.0	-76.80	323.82	1.15	-75.65
CCOC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(C)C	REAL250004959406	0	43	0.0	-75.75	337.36	2.20	-73.55
CC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959407	0	35	0.0	-82.40	291.18	0.23	-82.17
CN1C=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=N1	REAL250004959408	0	34	0.0	-82.31	289.81	-0.58	-82.89
CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959409	0	39	0.0	-74.44	324.67	1.19	-73.25
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=NN1C	REAL250004959410	0	36	0.0	-75.49	300.98	-1.61	-77.10
O=C(CCC1CCOC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959411	0	41	0.0	-72.55	324.90	0.19	-72.36
CSCCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959412	0	40	0.0	-71.76	335.94	2.17	-69.59
CC1=CC=NN1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959413	0	37	0.0	-77.18	310.20	0.28	-76.90
O=C(CC1CCCCO1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959414	0	41	0.0	-76.08	322.32	1.24	-74.84
CCC1=NC=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959415	0	38	0.0	-68.74	311.03	1.06	-67.68
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCOC1	REAL250004959416	0	38	0.0	-71.79	301.40	-0.46	-72.25
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCC=CCC1	REAL250004959417	0	41	0.0	-73.67	316.41	2.42	-71.25
CCCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959418	0	37	0.0	-74.42	314.23	1.50	-72.92
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC(F)(F)C1	REAL250004959419	0	34	0.0	-69.47	288.18	0.84	-68.63
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCSCC1	REAL250004959420	0	38	0.0	-72.18	309.77	1.66	-70.52
CC1=CON=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959421	0	33	0.0	-76.89	281.68	-0.46	-77.35
CC1(C)CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959422	0	37	0.0	-73.23	295.34	1.32	-71.91
CC1=NC(C)=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959423	0	36	0.0	-75.13	302.93	-2.30	-77.43
CCC1=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CO1	REAL250004959424	0	36	0.0	-76.13	306.56	-2.30	-78.43
O=C(CC1=CSC=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959425	0	33	0.0	-77.10	291.70	-0.46	-77.56
CN1C(=O)CCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959426	0	38	0.0	-77.37	312.14	-0.26	-77.63
O=C(COC1CCOC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959427	0	39	0.0	-79.89	318.24	-0.94	-80.83
O=C(C=C1CCCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959428	0	38	0.0	-75.41	303.75	1.92	-73.49
C=CCN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=N1	REAL250004959429	0	37	0.0	-74.52	319.57	-0.60	-75.12
COCC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959430	0	41	0.0	-73.71	331.00	0.58	-73.13
CCOC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1	REAL250004959431	0	41	0.0	-77.88	332.33	2.14	-75.74
CCC1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959432	0	41	0.0	-79.27	326.61	1.41	-77.86
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1CCC(=O)O1	REAL250004959433	0	34	0.0	-80.58	286.78	0.60	-79.98
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=C2CCCN2N=C1	REAL250004959434	0	38	0.0	-78.45	313.97	0.28	-78.17
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1(F)CCOCC1	REAL250004959435	0	38	0.0	-72.41	306.43	-0.52	-72.93
COCCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959436	0	41	0.0	-73.81	334.80	0.42	-73.39
O=C(CC1CCNC1=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959437	0	38	0.0	-86.60	307.20	-1.14	-87.74
CCOCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959438	0	41	0.0	-79.40	335.94	0.62	-78.78
CN1C=CC(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=N1	REAL250004959439	0	37	0.0	-81.61	310.24	0.14	-81.47
CCCCC(C)(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959440	0	42	0.0	-71.50	335.16	2.20	-69.30
CCOC(CC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959441	0	40	0.0	-75.84	324.34	1.12	-74.72
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1	REAL250004959442	0	40	0.0	-71.88	316.11	2.16	-69.72
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=CO1	REAL250004959443	0	33	0.0	-75.98	281.20	-3.05	-79.03
CCCCOC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959444	0	43	0.0	-76.88	345.76	1.91	-74.97
C=CCCOC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959445	0	41	0.0	-76.84	337.08	1.70	-75.14
C=CCCOCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959446	0	38	0.0	-76.03	317.09	0.97	-75.06
CC(C)CCOCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959447	0	43	0.0	-76.13	343.35	1.70	-74.43
CC(OCC1CC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959448	0	41	0.0	-77.58	334.67	1.88	-75.70
CN1C=C(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=N1	REAL250004959449	0	37	0.0	-76.48	311.05	0.16	-76.32
CN1C=CC(=O)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959450	0	37	0.0	-86.36	310.82	1.26	-85.10
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCC2CC21	REAL250004959451	0	41	0.0	-73.78	317.58	2.46	-71.32
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCC2CC2C1	REAL250004959452	0	41	0.0	-73.93	317.52	2.57	-71.36
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=C(F)O1	REAL250004959453	0	31	0.0	-69.89	274.69	-0.19	-70.08
CCC(CC)C(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959454	0	45	0.0	-72.15	334.87	2.33	-69.82
CCC1=CC=CN=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959455	0	39	0.0	-75.58	315.73	1.19	-74.39
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC=NN1C1CC1	REAL250004959456	0	38	0.0	-78.37	316.15	1.60	-76.77
COCCOCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959457	0	41	0.0	-72.77	337.36	-1.32	-74.09
CC(C)OCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959458	0	37	0.0	-76.68	303.06	0.34	-76.34
CCC(OC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959459	0	37	0.0	-75.41	302.48	0.17	-75.24
COC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959460	0	34	0.0	-76.87	280.91	-0.60	-77.47
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)S1	REAL250004959461	0	33	0.0	-76.80	293.93	-0.43	-77.23
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=N1	REAL250004959462	0	33	0.0	-75.44	285.32	-2.06	-77.50
O=C(CCC1=NN=CN1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959463	0	36	0.0	-75.91	303.61	0.57	-75.34
O=C(CCC1=NNC=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959463	1	36	0.0	-77.93	304.23	0.19	-77.74
O=C(COCC(F)F)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959464	0	34	0.0	-82.12	295.79	-0.09	-82.21
COC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCC1	REAL250004959465	0	41	0.0	-75.57	322.99	1.14	-74.43
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1(C2CC2)CCC1	REAL250004959466	0	41	0.0	-74.18	318.40	2.62	-71.56
COC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCC1	REAL250004959467	0	41	0.0	-78.13	322.98	1.29	-76.84
CCOC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959468	0	41	0.0	-76.95	330.26	0.60	-76.35
CN1C(=O)OCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959469	0	36	0.0	-75.35	300.20	-1.37	-76.72
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC=CCO1	REAL250004959470	0	36	0.0	-77.53	294.27	0.53	-77.00
O=C(CC1CC(F)C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959471	0	37	0.0	-76.02	302.64	1.54	-74.48
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1CSCN1	REAL250004959472	0	34	0.0	-72.18	289.24	-2.58	-74.76
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1CSC[NH2+]1	REAL250004959472	1	35	1.0	-74.64	290.78	-1.21	-75.85
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959473	0	40	1.0	-77.42	305.85	-0.43	-77.85
C=C(C)CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959474	0	40	0.0	-73.07	325.66	2.16	-70.91
N#C[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959475	0	32	0.0	-69.26	279.72	0.59	-68.67
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959476	0	36	0.0	-74.30	300.42	-6.71	-81.01
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959477	0	42	0.0	-72.99	326.36	-1.02	-74.01
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959477	1	43	1.0	-93.47	329.35	-0.74	-94.21
CN(C)C(=O)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959478	0	40	0.0	-72.54	325.18	-0.34	-72.88
O=C(CCC[N+](=O)[O-])[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959479	0	35	0.0	-76.16	298.81	0.56	-75.60
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCOC1	REAL250004959480	0	40	0.0	-72.13	317.66	-3.40	-75.53
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCOC1	REAL250004959480	1	41	1.0	-80.92	319.83	-3.00	-83.92
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959481	0	45	1.0	-75.13	337.91	-0.50	-75.63
CCC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(C)C	REAL250004959482	0	42	0.0	-71.32	318.89	2.48	-68.84
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959483	0	38	0.0	-70.86	318.08	-2.75	-73.61
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959484	0	38	1.0	-80.31	297.03	-3.91	-84.22
N#CC1=CN(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=C1	REAL250004959485	0	35	0.0	-76.52	309.70	0.25	-76.27
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C2NCCOC21	REAL250004959486	0	38	0.0	-73.15	296.91	-2.94	-76.09
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C2[NH2+]CCOC21	REAL250004959486	1	39	1.0	-91.99	308.07	-2.20	-94.19
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959487	0	40	1.0	-74.60	317.70	-3.33	-77.93
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)NC=N1	REAL250004959488	0	34	0.0	-76.68	284.96	-0.30	-76.98
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C2CCC[NH2+]C21	REAL250004959489	0	41	1.0	-96.09	317.60	0.23	-95.86
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1	REAL250004959490	0	36	0.0	-71.19	295.40	-2.08	-73.27
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1	REAL250004959490	1	37	1.0	-80.30	297.27	-1.79	-82.09
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C2CCOCC21	REAL250004959491	0	39	0.0	-76.36	302.79	1.37	-74.99
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959492	0	42	0.0	-73.05	321.75	-1.17	-74.22
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959492	1	43	1.0	-91.98	323.82	-0.85	-92.83
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959493	0	43	1.0	-88.46	323.46	-0.34	-88.80
CC1OCCC1(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959494	0	38	0.0	-69.95	308.99	-0.56	-70.51
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959495	0	39	1.0	-105.83	321.67	-1.99	-107.82
CCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)OC=N1	REAL250004959496	0	36	0.0	-74.28	302.41	-2.30	-76.58
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959497	0	40	0.0	-77.55	321.48	-3.24	-80.79
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=CS1	REAL250004959498	0	33	0.0	-76.47	288.71	-0.68	-77.15
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959499	0	41	1.0	-99.89	314.15	-2.43	-102.32
CC1(C)CC(C)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959500	0	43	0.0	-75.62	329.11	2.14	-73.48
CSC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(C)C	REAL250004959501	0	40	0.0	-71.96	326.83	1.56	-70.40
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC(F)C1	REAL250004959502	0	34	0.0	-74.83	281.59	0.77	-74.06
CCC(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959503	0	33	0.0	-72.73	276.17	0.20	-72.53
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CC(C)=N1	REAL250004959504	0	39	0.0	-76.18	324.34	1.19	-74.99
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959505	0	39	1.0	-99.67	306.31	-1.97	-101.64
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959506	0	43	1.0	-95.25	333.20	0.48	-94.77
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959507	0	37	1.0	-90.01	295.46	-0.50	-90.51
CC1CC(C)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959508	0	40	0.0	-75.33	309.08	1.62	-73.71
CCC1=CNC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959509	0	38	0.0	-82.16	312.96	1.00	-81.16
C#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCCC1	REAL250004959510	0	39	0.0	-75.10	316.40	2.19	-72.91
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC(C#N)C1	REAL250004959511	0	38	0.0	-70.96	310.12	1.25	-69.71
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1(N2C=CN=N2)CC1	REAL250004959512	0	37	0.0	-71.00	308.54	0.16	-70.84
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959513	0	41	0.0	-70.07	327.52	-1.24	-71.31
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959513	1	42	1.0	-79.95	328.77	-0.97	-80.92
CCC(CCOC)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959514	0	43	0.0	-74.60	336.40	1.01	-73.59
CN1N=CC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959515	0	37	0.0	-75.46	308.48	-0.12	-75.58
NC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=CC=N1	REAL250004959516	0	35	0.0	-76.25	296.29	-1.28	-77.53
CCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959517	0	38	0.0	-81.30	310.52	2.57	-78.73
N[C@]1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC[C@H](O)C1	REAL250004959518	0	40	0.0	-74.76	315.44	-5.06	-79.82
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC[C@H](O)C1	REAL250004959518	1	41	1.0	-92.00	318.79	-4.83	-96.83
CC1(C(N)C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959519	0	39	0.0	-72.24	305.81	-1.15	-73.39
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C12COC(C[NH2+]1)C2	REAL250004959520	0	39	1.0	-87.76	307.14	-2.65	-90.41
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C12COC(CN1)C2	REAL250004959520	1	38	0.0	-73.02	303.89	-3.90	-76.92
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959521	0	40	1.0	-100.14	311.07	-1.47	-101.61
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC[NH2+]C1	REAL250004959522	0	35	1.0	-103.44	284.85	-1.34	-104.78
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CCC[NH2+]C1	REAL250004959523	0	38	1.0	-104.41	300.05	-0.44	-104.85
C=CCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959524	0	36	0.0	-69.78	297.80	-2.27	-72.05
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959524	1	37	1.0	-78.42	298.89	-1.95	-80.37
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959525	0	36	0.0	-75.10	289.94	-5.84	-80.94
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959526	0	36	0.0	-75.10	289.94	-5.84	-80.94
CC1CC(=O)NC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959527	0	38	0.0	-75.72	311.26	-2.13	-77.85
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1CCC[NH2+]C1	REAL250004959528	0	40	1.0	-98.13	308.62	-0.51	-98.64
N#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC12CCC2	REAL250004959529	0	39	0.0	-68.83	325.83	2.33	-66.50
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1F	REAL250004959530	0	31	0.0	-78.56	264.94	0.23	-78.33
O=C(CN1N=CN=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959531	0	32	0.0	-75.98	278.55	-1.45	-77.43
CC(C)=CCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959532	0	40	0.0	-72.69	321.24	2.13	-70.56
COC1=CC=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959533	0	37	0.0	-79.04	308.59	0.35	-78.69
CC(=O)OCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959534	0	39	0.0	-74.65	326.73	1.12	-73.53
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959535	0	41	1.0	-102.96	326.32	-0.88	-103.84
O=C(C[C@H]1COC(=O)N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959536	0	36	0.0	-73.52	299.63	-3.27	-76.79
CCCC(CC)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959537	0	45	0.0	-72.41	344.19	2.74	-69.67
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=CO1	REAL250004959538	0	37	1.0	-83.57	305.97	-2.20	-85.77
NCC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=CO1	REAL250004959538	1	36	0.0	-73.88	302.51	-2.60	-76.48
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C(F)(F)C12CC2	REAL250004959539	0	35	0.0	-72.63	304.18	1.78	-70.85
COC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959540	0	37	0.0	-75.38	310.38	-0.74	-76.12
CN1N=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=C1F	REAL250004959541	0	34	0.0	-75.85	296.29	-0.64	-76.49
CC1(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1(F)F	REAL250004959542	0	37	0.0	-71.58	305.38	1.38	-70.20
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C(F)CC1CC1	REAL250004959543	0	37	0.0	-73.30	308.08	1.75	-71.55
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1COC(=O)N1	REAL250004959544	0	33	0.0	-75.40	280.59	-4.01	-79.41
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1COC(=O)N1	REAL250004959545	0	33	0.0	-75.48	280.64	-4.01	-79.49
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959546	0	43	1.0	-83.88	323.28	0.03	-83.85
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959547	0	37	0.0	-71.40	307.53	-0.29	-71.69
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959548	0	40	0.0	-71.74	322.00	-3.08	-74.82
CCC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1	REAL250004959549	0	43	0.0	-70.96	333.69	2.76	-68.20
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959550	0	43	1.0	-73.67	318.88	0.24	-73.43
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959551	0	43	1.0	-98.67	329.45	0.08	-98.59
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959552	0	37	1.0	-107.58	312.17	-1.90	-109.48
O=C(C=CC1=CC=NC=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959553	0	36	0.0	-74.07	310.51	1.18	-72.89
N#C[C@@]1(O)C[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959554	0	36	0.0	-72.02	306.36	-2.49	-74.51
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1	REAL250004959555	0	40	1.0	-74.50	314.74	-0.91	-75.41
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC1	REAL250004959556	0	40	1.0	-75.76	314.73	-0.91	-76.67
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959557	0	40	1.0	-75.07	316.89	-0.13	-75.20
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C[NH2+]1	REAL250004959558	0	43	1.0	-74.52	323.54	0.32	-74.20
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC(F)C1	REAL250004959559	0	37	0.0	-75.67	300.35	1.25	-74.42
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)OC=C1	REAL250004959560	0	37	1.0	-80.21	304.36	-2.26	-82.47
CC1CCC(C)(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959561	0	43	0.0	-74.62	330.75	2.47	-72.15
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)[NH2+]C1	REAL250004959562	0	43	1.0	-78.54	322.50	0.07	-78.47
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959563	0	41	0.0	-71.86	314.38	-1.57	-73.43
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959563	1	42	1.0	-89.67	315.05	-1.33	-91.00
CCSC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959564	0	37	0.0	-75.57	311.18	1.28	-74.29
O=C(CC1COCCO1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959565	0	39	0.0	-76.95	313.21	-0.72	-77.67
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1(CF)CC[NH2+]C1	REAL250004959566	0	40	1.0	-88.11	314.63	-0.46	-88.57
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)[NH2+]C1	REAL250004959567	0	43	1.0	-77.71	322.49	0.08	-77.63
CCC1(C)CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959568	0	43	0.0	-74.44	332.48	2.40	-72.04
CC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(F)F	REAL250004959569	0	36	0.0	-70.83	297.38	0.94	-69.89
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C(C)C=N1	REAL250004959570	0	39	0.0	-73.88	318.94	1.19	-72.69
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959571	0	40	1.0	-101.14	322.39	-3.09	-104.23
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1[NH2+]CCC12CC2	REAL250004959572	0	41	1.0	-76.39	318.61	0.35	-76.04
O=C(CCCC1CCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959573	0	43	0.0	-73.04	339.43	3.01	-70.03
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=NC(C)=N1	REAL250004959574	0	38	0.0	-74.90	320.32	0.21	-74.69
CC1=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=NS1	REAL250004959575	0	33	0.0	-69.83	288.98	0.16	-69.67
O=C(C=CC1=CN=CC=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959576	0	36	0.0	-75.66	310.38	-0.47	-76.13
N#CCN1C=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=N1	REAL250004959577	0	35	0.0	-87.50	310.42	0.05	-87.45
CCN1C=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=N1	REAL250004959578	0	36	0.0	-85.76	306.01	0.92	-84.84
N#CCN1N=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959579	0	35	0.0	-72.81	305.12	0.48	-72.33
CC(C)CC(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959580	0	39	0.0	-73.38	314.88	1.47	-71.91
NC1=CN(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=C1	REAL250004959581	0	36	0.0	-78.98	304.06	-2.34	-81.32
C=C(Cl)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959582	0	34	0.0	-71.04	299.54	1.24	-69.80
CC(CC1CCC1)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959583	0	43	0.0	-73.86	334.83	2.73	-71.13
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959584	0	41	1.0	-102.23	326.14	-0.82	-103.05
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959585	0	40	1.0	-103.37	318.07	-1.28	-104.65
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959586	0	43	1.0	-105.09	337.01	-0.51	-105.60
C=CCC(C)(C)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959587	0	43	0.0	-69.76	330.56	2.28	-67.48
CCC(CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)OC	REAL250004959588	0	40	0.0	-73.22	316.80	0.58	-72.64
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959589	0	40	1.0	-101.58	314.78	-1.36	-102.94
CC1(C)C(=O)CC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959590	0	39	0.0	-68.66	314.48	0.74	-67.92
CC(C)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959591	0	40	0.0	-74.87	320.58	2.16	-72.71
CC1=CC=C(C)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=N1	REAL250004959592	0	39	0.0	-76.99	319.32	1.11	-75.88
CC12CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]CC3)(C1)CO2	REAL250004959593	0	39	0.0	-73.10	314.14	-0.16	-73.26
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C12CC(C1)CO2	REAL250004959594	0	36	0.0	-74.57	292.34	-0.66	-75.23
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCC1	REAL250004959595	0	40	1.0	-94.79	311.81	-1.48	-96.27
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959596	0	38	0.0	-71.73	318.10	-2.68	-74.41
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1CC=CCC1	REAL250004959597	0	38	0.0	-73.46	302.36	1.78	-71.68
O=C(CC1CC(=O)C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959598	0	36	0.0	-74.10	298.85	0.53	-73.57
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)[NH2+]1	REAL250004959599	0	43	1.0	-72.74	329.74	0.47	-72.27
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959600	0	42	1.0	-99.37	325.56	-0.94	-100.31
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959601	0	40	1.0	-99.96	316.06	-1.04	-101.00
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1(N2C=NC=N2)CC1	REAL250004959602	0	37	0.0	-70.13	311.90	2.46	-67.67
CC(C)C1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959603	0	43	0.0	-74.66	336.12	2.60	-72.06
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959604	0	39	1.0	-87.62	311.07	-0.55	-88.17
CC(C)(CC#N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959605	0	37	0.0	-66.80	305.67	0.78	-66.02
O=C(C=CC1=CC=CC=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959606	0	38	0.0	-75.90	318.15	2.88	-73.02
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959607	0	43	1.0	-98.74	329.36	-0.84	-99.58
CC12CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]CC3)(C1)OC2	REAL250004959608	0	39	0.0	-75.06	314.27	-0.16	-75.22
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959609	0	39	0.0	-76.09	313.16	-3.68	-79.77
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC[NH2+]C1	REAL250004959610	0	43	1.0	-96.69	329.18	-0.03	-96.72
CC1(F)CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959611	0	37	0.0	-70.56	302.44	1.36	-69.20
CCSCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959612	0	34	0.0	-74.83	292.73	0.71	-74.12
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959613	0	43	1.0	-76.31	331.14	0.04	-76.27
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959614	0	43	1.0	-75.59	331.13	0.03	-75.56
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCCO1	REAL250004959615	0	41	1.0	-91.03	318.12	-2.65	-93.68
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC=CC1	REAL250004959616	0	37	0.0	-72.48	298.29	-1.78	-74.26
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC=CC1	REAL250004959616	1	38	1.0	-92.32	301.49	-1.47	-93.79
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959617	0	38	0.0	-78.81	305.60	0.64	-78.17
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959618	0	36	1.0	-100.23	295.61	-2.44	-102.67
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959619	0	45	1.0	-87.55	338.32	-0.15	-87.70
NC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCC1	REAL250004959620	0	42	0.0	-70.52	327.47	-0.82	-71.34
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCCC1	REAL250004959620	1	43	1.0	-80.37	324.86	-0.51	-80.88
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC2(CC2F)C1	REAL250004959621	0	38	0.0	-73.98	313.67	2.12	-71.86
O=C(C[C@@H]1CC=CCC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959622	0	41	0.0	-72.77	320.15	2.52	-70.25
CC1=CCC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC1	REAL250004959623	0	41	0.0	-73.39	323.06	2.44	-70.95
CC[C@H](CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C(C)C	REAL250004959624	0	45	0.0	-72.39	335.86	2.32	-70.07
O=C(CC12CC(C1)C2)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959625	0	38	0.0	-73.48	302.12	2.02	-71.46
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=N1	REAL250004959626	0	36	0.0	-79.56	302.10	-2.52	-82.08
O=C(C=CC1CCCO1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959627	0	39	0.0	-77.22	318.37	0.25	-76.97
CCC=CC=CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959628	0	38	0.0	-74.95	318.06	2.19	-72.76
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC[C@@H]([NH3+])C1	REAL250004959629	0	43	1.0	-96.42	329.65	-0.97	-97.39
O=C(CC1CC=CC1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959630	0	38	0.0	-73.02	304.26	1.90	-71.12
O=C(CCCCCF)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959631	0	39	0.0	-74.22	319.29	1.85	-72.37
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959632	0	42	0.0	-73.62	338.10	-2.79	-76.41
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959632	1	43	1.0	-80.94	341.18	-2.46	-83.40
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959633	0	43	1.0	-76.54	331.03	-0.04	-76.58
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC(=O)CO1	REAL250004959634	0	34	0.0	-74.20	287.42	-1.12	-75.32
CC1=NN=NN1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959635	0	35	0.0	-77.49	298.17	-1.23	-78.72
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CO1	REAL250004959636	0	41	1.0	-98.64	321.88	-3.10	-101.74
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959637	0	40	1.0	-87.24	323.86	0.01	-87.23
CN1N=NC=C1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959638	0	36	0.0	-76.65	302.59	-1.31	-77.96
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@]12C[C@H]1[C@H](F)C2	REAL250004959639	0	35	0.0	-78.09	293.80	1.47	-76.62
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959640	0	43	1.0	-97.48	326.52	0.16	-97.32
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959641	0	44	0.0	-74.09	332.70	-0.79	-74.88
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959641	1	45	1.0	-76.67	335.45	-0.52	-77.19
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959642	0	43	1.0	-98.72	329.46	-0.88	-99.60
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=NC=C(F)C=N1	REAL250004959643	0	32	0.0	-76.88	283.86	-0.88	-77.76
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959644	0	42	0.0	-77.34	336.65	-0.22	-77.56
CC1=NN(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)N=N1	REAL250004959645	0	35	0.0	-77.43	300.52	-1.59	-79.02
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959646	0	39	1.0	-111.30	322.58	-2.09	-113.39
CCCN1C=CC=C1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959647	0	41	0.0	-81.35	330.26	3.10	-78.25
O=C(CC1CC2CC2C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959648	0	41	0.0	-73.18	321.98	2.75	-70.43
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959649	0	33	0.0	-75.87	277.21	-2.29	-78.16
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=NO1	REAL250004959650	0	35	0.0	-75.51	300.61	-3.26	-78.77
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=NO1	REAL250004959650	1	36	1.0	-113.25	304.08	-2.85	-116.10
C=CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCC1	REAL250004959651	0	38	0.0	-74.57	303.37	1.93	-72.64
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959652	0	40	1.0	-98.09	311.85	-1.52	-99.61
C[C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CC[NH2+]CC3)C[C@H]12	REAL250004959653	0	38	0.0	-76.13	306.84	1.99	-74.14
O=C(C=CC1=CC=NC=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959654	0	37	0.0	-74.53	313.19	1.15	-73.38
CC(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C1CCOC1	REAL250004959655	0	41	0.0	-73.51	321.49	0.01	-73.50
CO[C@H](C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959656	0	34	0.0	-76.94	281.15	-0.64	-77.58
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1COC(=O)O1	REAL250004959657	0	32	0.0	-78.16	276.79	-0.29	-78.45
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1CC[C@@H]2C[C@@H]21	REAL250004959658	0	38	0.0	-74.09	301.27	1.91	-72.18
CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959659	0	36	0.0	-78.54	303.17	0.55	-77.99
CC1CCOC1CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959660	0	41	0.0	-78.14	318.78	0.74	-77.40
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959661	0	39	0.0	-68.70	320.90	-1.79	-70.49
CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=NN1C	REAL250004959662	0	37	0.0	-82.72	309.03	-0.07	-82.79
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CC[NH2+]CC3)C[C@@H]12	REAL250004959663	0	38	1.0	-100.27	306.40	-1.39	-101.66
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959664	0	33	0.0	-77.33	276.64	-2.28	-79.61
CCCOCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959665	0	43	0.0	-74.64	346.73	0.99	-73.65
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=C(C2CC2)C=CO1	REAL250004959666	0	38	0.0	-77.83	315.94	1.80	-76.03
CC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCCO1	REAL250004959667	0	41	0.0	-71.89	315.45	0.95	-70.94
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C2C3CC1C(=O)C32	REAL250004959668	0	38	0.0	-68.73	308.44	1.41	-67.32
NOCCCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959669	0	36	0.0	-74.97	298.88	-2.44	-77.41
O=C(CC1CC2(CC2)C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959670	0	41	0.0	-73.35	328.41	2.84	-70.51
O=C(CC1=CN=CN=C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959671	0	35	0.0	-72.76	297.86	0.37	-72.39
CCC(C)CC(C)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959672	0	45	0.0	-73.58	343.76	2.60	-70.98
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959673	0	45	1.0	-76.32	341.73	-0.53	-76.85
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959674	0	41	1.0	-84.25	315.07	-1.28	-85.53
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959674	1	40	0.0	-75.11	313.05	-2.50	-77.61
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=NN1	REAL250004959675	0	37	1.0	-115.71	308.23	-3.95	-119.66
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959675	1	37	1.0	-102.17	308.33	-3.96	-106.13
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)=C1	REAL250004959675	1	36	0.0	-72.75	304.98	-4.40	-77.15
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959676	0	43	1.0	-71.58	326.79	0.46	-71.12
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959677	0	36	0.0	-72.04	297.10	-4.53	-76.57
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959678	0	42	1.0	-75.08	319.90	-1.14	-76.22
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959679	0	42	1.0	-76.36	319.90	-1.14	-77.50
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959680	0	43	1.0	-71.63	326.82	0.46	-71.17
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1CC1(F)F	REAL250004959681	0	31	0.0	-73.94	270.23	0.37	-73.57
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1CC1(F)F	REAL250004959682	0	31	0.0	-71.82	271.85	0.28	-71.54
CC12CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]CC3)(C1)[NH2+]C2	REAL250004959683	0	41	1.0	-85.56	322.16	-0.35	-85.91
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959684	0	45	1.0	-76.87	341.89	-0.37	-77.24
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959685	0	43	1.0	-97.48	326.40	0.21	-97.27
C[C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CC[NH2+]CC3)C[C@@H]12	REAL250004959686	0	38	0.0	-76.57	308.29	1.98	-74.59
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959687	0	36	0.0	-77.65	292.79	-1.54	-79.19
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1)C[NH2+]C2	REAL250004959688	0	41	1.0	-101.93	319.44	0.00	-101.93
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959689	0	41	1.0	-76.40	309.67	-3.15	-79.55
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959690	0	39	1.0	-76.40	303.25	-1.65	-78.05
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959691	0	39	1.0	-75.29	303.25	-1.65	-76.94
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1CCC(=O)O1	REAL250004959692	0	34	0.0	-82.33	286.62	0.60	-81.73
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959693	0	40	1.0	-84.16	310.73	-1.52	-85.68
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3CC[NH2+]CC3)(C1)OC2	REAL250004959694	0	39	1.0	-105.47	312.35	-3.67	-109.14
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959695	0	39	0.0	-69.61	329.58	-1.49	-71.10
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959696	0	32	0.0	-68.06	270.50	-3.51	-71.57
CCOCC(N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959697	0	39	0.0	-70.14	319.35	-3.59	-73.73
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959698	0	38	0.0	-73.28	304.06	-2.05	-75.33
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959698	1	39	1.0	-80.01	307.27	-1.75	-81.76
CC1(CC(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC[NH2+]C1	REAL250004959699	0	43	1.0	-86.90	324.75	-0.17	-87.07
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C(F)C1CCC1	REAL250004959700	0	37	0.0	-72.11	298.29	1.41	-70.70
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C(F)C1CCOC1	REAL250004959701	0	38	0.0	-73.26	306.66	-0.50	-73.76
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959702	0	39	1.0	-102.60	307.24	-1.87	-104.47
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959703	0	40	1.0	-91.76	304.80	-0.01	-91.77
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959704	0	41	1.0	-91.47	316.67	-1.18	-92.65
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004959705	0	41	1.0	-100.07	315.86	-0.15	-100.22
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CO1	REAL250004959706	0	41	1.0	-99.09	321.65	-3.07	-102.16
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=CC[NH2+]CCC1	REAL250004959707	0	41	1.0	-102.52	314.91	0.22	-102.30
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC([NH3+])C1	REAL250004959708	0	40	1.0	-98.59	313.34	-1.58	-100.17
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959709	0	41	1.0	-98.70	323.00	-0.65	-99.35
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C12CC(C1)OC2	REAL250004959710	0	36	0.0	-72.64	292.58	-0.82	-73.46
C[C@H]1C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)[C@H]1C	REAL250004959711	0	37	0.0	-72.38	291.45	1.28	-71.10
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=COC2=C1CNC2	REAL250004959712	0	37	0.0	-79.98	309.12	-2.38	-82.36
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=COC2=C1C[NH2+]C2	REAL250004959712	1	38	1.0	-101.97	312.59	-0.87	-102.84
C[C@@H]1OCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959713	0	38	0.0	-75.96	300.69	-0.69	-76.65
CC(F)(F)[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959714	0	37	0.0	-72.26	312.20	1.71	-70.55
N#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC(=O)C1	REAL250004959715	0	34	0.0	-64.97	297.05	-0.08	-65.05
CC(C)(C#N)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959716	0	40	0.0	-75.99	324.22	1.45	-74.54
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@@H]1C[C@@H]1C(F)F	REAL250004959717	0	34	0.0	-72.00	285.74	1.08	-70.92
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959718	0	43	1.0	-86.55	325.48	-0.16	-86.71
CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C=CCCC1	REAL250004959719	0	41	0.0	-74.17	318.43	2.23	-71.94
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1(C2CCC2)CC1	REAL250004959720	0	41	0.0	-76.14	320.82	2.67	-73.47
CC(C)(F)CCC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959721	0	39	0.0	-72.63	313.74	1.47	-71.16
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CCC1	REAL250004959722	0	43	1.0	-106.61	331.38	-0.96	-107.57
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC=CC1	REAL250004959723	0	41	1.0	-101.21	313.83	-0.13	-101.34
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1CC[NH2+]C12CC2	REAL250004959724	0	41	1.0	-88.43	320.11	-0.04	-88.47
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959725	0	40	1.0	-113.67	319.51	-1.31	-114.98
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959726	0	40	1.0	-101.52	320.46	-1.26	-102.78
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CC[NH2+]CC3)C[C@H]12	REAL250004959727	0	38	1.0	-110.19	305.02	-1.31	-111.50
O=C(CN1C=NC=N1)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959728	0	33	0.0	-79.15	283.18	1.24	-77.91
COCC(C)(O)CC(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959729	0	41	0.0	-70.00	325.27	-1.86	-71.86
C[NH+](C)[C@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C1	REAL250004959730	0	43	1.0	-88.51	333.54	1.83	-86.68
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C=CC[NH2+]C1	REAL250004959731	0	38	1.0	-90.16	300.32	-0.65	-90.81
CC(C)(F)C(C)(F)C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959732	0	39	0.0	-73.78	309.55	1.09	-72.69
N#CC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC2CC2C1	REAL250004959733	0	39	0.0	-69.30	315.43	1.78	-67.52
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1CC(=O)N1	REAL250004959734	0	32	0.0	-75.01	272.67	-4.25	-79.26
NC1(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)CC(F)(F)C1	REAL250004959735	0	36	0.0	-69.56	299.28	-1.96	-71.52
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1=COC(Cl)=C1	REAL250004959736	0	31	0.0	-74.93	285.75	0.26	-74.67
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)C1C2C3CC1CC32	REAL250004959737	0	39	0.0	-75.38	305.78	2.32	-73.06
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959738	0	40	0.0	-71.51	313.95	-2.96	-74.47
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1CC[NH2+]CC1	REAL250004959738	1	41	1.0	-74.09	317.16	-1.64	-75.73
O=C([N-]S(=O)(=O)C1CC[NH2+]CC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004959739	0	41	1.0	-75.99	312.44	0.00	-75.99
CC1CC(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)C[NH2+]1	REAL250004959740	0	40	1.0	-92.89	310.60	-0.61	-93.50
CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC[NH2+]CC2)O1	REAL250004959741	0	33	0.0	-75.50	284.97	-2.87	-78.37
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959742	0	42	0.0	-55.66	332.27	1.60	-54.06
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959743	0	35	-1.0	-48.18	299.93	-0.04	-48.22
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959743	1	36	0.0	-46.01	301.01	0.23	-45.78
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959744	0	35	-1.0	-51.69	298.42	-0.08	-51.77
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959744	1	36	0.0	-46.00	300.99	0.23	-45.77
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959745	0	36	0.0	-44.12	301.44	0.62	-43.50
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959746	0	34	0.0	-42.03	286.69	1.26	-40.77
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959747	0	36	0.0	-44.10	301.43	0.62	-43.48
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)CC12	REAL250004959748	0	38	0.0	-80.21	311.26	1.07	-79.14
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959749	0	37	0.0	-40.11	303.37	1.99	-38.12
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)[C@H]2C[C@H]21	REAL250004959750	0	35	0.0	-73.96	297.80	0.69	-73.27
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC1	REAL250004959751	0	37	0.0	-48.24	300.34	1.81	-46.43
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12CCC1CC[NH2+]2	REAL250004959752	0	35	0.0	-48.41	291.62	1.65	-46.76
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C(N)=N1	REAL250004959753	0	30	-1.0	-54.73	278.89	-0.04	-54.77
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12CC(C1)C[NH2+]2	REAL250004959754	0	32	0.0	-48.85	276.95	0.67	-48.18
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12CCC(C[NH2+]1)C2	REAL250004959755	0	35	0.0	-46.99	291.94	1.27	-45.72
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12CC1C[NH2+]CCC2	REAL250004959756	0	38	0.0	-68.34	308.79	2.20	-66.14
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959757	0	33	-1.0	-47.74	295.53	-0.00	-47.74
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959757	1	34	0.0	-47.38	296.67	0.30	-47.08
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959758	0	39	0.0	-44.22	322.93	1.40	-42.82
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)S1	REAL250004959759	0	31	0.0	-83.57	294.97	0.36	-83.21
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959760	0	39	0.0	-44.20	322.93	1.40	-42.80
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959761	0	37	0.0	-61.50	309.75	1.97	-59.53
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959762	0	34	0.0	-57.88	287.44	0.83	-57.05
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CCC[NH2+]CC1	REAL250004959763	0	35	0.0	-74.10	291.63	1.81	-72.29
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959764	0	33	0.0	-70.16	279.52	-0.36	-70.52
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959765	0	39	0.0	-51.24	309.70	0.36	-50.88
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959766	0	40	0.0	-46.04	308.48	1.00	-45.04
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959767	0	37	0.0	-60.83	302.49	1.15	-59.68
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[NH2+]C1	REAL250004959768	0	38	0.0	-57.19	316.85	0.22	-56.97
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959769	0	36	-1.0	-52.10	325.07	0.74	-51.36
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959769	1	37	0.0	-58.05	326.21	1.04	-57.01
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004959770	0	31	0.0	-50.63	273.97	-0.50	-51.13
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959771	0	33	0.0	-43.86	277.90	-0.43	-44.29
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959772	0	32	0.0	-80.66	281.64	-0.00	-80.66
CN1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)NCC1=O	REAL250004959773	0	34	-1.0	-47.48	299.66	-2.17	-49.65
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959774	0	34	0.0	-47.41	288.62	0.48	-46.93
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C(C)[NH3+]	REAL250004959775	0	39	0.0	-44.91	306.15	1.29	-43.62
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959776	0	42	0.0	-42.48	319.85	1.27	-41.21
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959777	0	33	-1.0	-49.16	303.57	-0.05	-49.21
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959777	1	34	0.0	-52.78	304.71	0.26	-52.52
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959778	0	37	0.0	-74.76	300.91	0.68	-74.08
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC12CCC[NH2+]C2	REAL250004959779	0	38	0.0	-53.65	312.34	2.29	-51.36
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC[NH2+]1	REAL250004959780	0	37	0.0	-46.09	301.31	2.12	-43.97
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959781	0	34	0.0	-61.88	291.70	1.17	-60.71
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CO1	REAL250004959782	0	31	0.0	-79.15	286.58	-0.64	-79.79
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CO1	REAL250004959782	1	30	-1.0	-54.64	283.12	-1.05	-55.69
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959783	0	30	-1.0	-50.14	273.77	-0.55	-50.69
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959784	0	34	0.0	-71.54	292.02	-0.99	-72.53
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004959785	0	34	0.0	-62.72	292.46	0.28	-62.44
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)(C1)C2	REAL250004959786	0	35	0.0	-84.75	302.54	0.74	-84.01
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC2(CCC2)C1	REAL250004959787	0	37	-1.0	-53.27	309.85	1.05	-52.22
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC2(CCC2)C1	REAL250004959787	1	38	0.0	-48.25	314.72	1.42	-46.83
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959788	0	36	0.0	-83.38	314.20	2.37	-81.01
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959789	0	42	0.0	-49.33	325.87	1.35	-47.98
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959790	0	37	0.0	-58.40	306.63	1.66	-56.74
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959791	0	34	0.0	-72.98	291.87	0.18	-72.80
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C(F)C1CC[NH2+]C1	REAL250004959792	0	34	0.0	-54.61	290.92	0.90	-53.71
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959793	0	35	0.0	-61.58	298.05	-1.61	-63.19
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959794	0	36	-1.0	-49.30	315.81	-1.32	-50.62
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959795	0	34	0.0	-40.90	282.48	0.21	-40.69
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959796	0	37	0.0	-70.47	306.04	0.63	-69.84
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959797	0	37	0.0	-48.94	295.12	0.69	-48.25
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959798	0	37	0.0	-60.14	299.50	0.44	-59.70
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959799	0	40	0.0	-46.63	312.44	1.08	-45.55
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959800	0	37	0.0	-70.76	306.96	0.72	-70.04
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[NH2+]1	REAL250004959801	0	37	0.0	-65.05	306.42	1.69	-63.36
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959802	0	31	0.0	-59.58	270.72	-0.37	-59.95
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC2C=CC1[NH2+]C2	REAL250004959803	0	36	0.0	-38.91	294.59	2.08	-36.83
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCC(C2CC2)[NH2+]1	REAL250004959804	0	38	0.0	-38.69	318.67	2.57	-36.12
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1[NH2+]CC12CCCC2	REAL250004959805	0	38	0.0	-44.56	309.89	1.82	-42.74
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959806	0	38	0.0	-44.05	318.10	0.05	-44.00
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959807	0	35	0.0	-63.97	293.08	-0.29	-64.26
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004959808	0	32	0.0	-45.25	276.07	1.16	-44.09
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959809	0	38	0.0	-73.91	320.25	2.33	-71.58
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004959810	0	36	0.0	-58.93	300.71	-0.51	-59.44
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCOC1	REAL250004959811	0	38	0.0	-55.17	303.97	-0.26	-55.43
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959812	0	32	0.0	-46.56	273.59	-0.55	-47.11
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959813	0	30	-1.0	-46.59	290.68	-0.23	-46.82
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)OC(C[NH3+])=C1	REAL250004959814	0	34	0.0	-82.08	304.16	0.05	-82.03
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)OC(CN)=C1	REAL250004959814	1	33	-1.0	-57.37	300.69	-0.36	-57.73
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959815	0	34	0.0	-48.13	298.44	-0.52	-48.65
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959816	0	37	0.0	-55.12	319.43	2.47	-52.65
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959817	0	38	0.0	-60.60	317.43	2.24	-58.36
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N=CO1	REAL250004959818	0	29	-1.0	-54.26	273.74	-4.56	-58.82
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N=CO1	REAL250004959818	1	30	0.0	-59.17	277.19	-4.16	-63.33
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1(F)F	REAL250004959819	0	31	0.0	-61.18	282.18	-0.26	-61.44
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004959820	0	38	0.0	-59.70	307.18	1.90	-57.80
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959821	0	38	0.0	-61.86	322.87	2.23	-59.63
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959822	0	40	0.0	-70.07	313.12	1.18	-68.89
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004959823	0	32	0.0	-43.68	271.06	0.80	-42.88
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959824	0	37	0.0	-55.99	306.92	1.56	-54.43
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004959825	0	35	0.0	-37.65	282.94	2.21	-35.44
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004959826	0	35	0.0	-60.74	285.59	1.13	-59.61
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004959827	0	35	0.0	-46.96	292.32	1.76	-45.20
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCC[NH2+]1	REAL250004959828	0	31	0.0	-43.16	267.23	0.43	-42.73
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC[NH2+]CC1	REAL250004959829	0	34	0.0	-67.50	285.42	0.99	-66.51
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004959830	0	30	-1.0	-56.86	277.62	1.11	-55.75
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=C1	REAL250004959831	0	30	-1.0	-57.47	277.49	1.13	-56.34
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=C1	REAL250004959832	0	34	0.0	-88.74	303.34	1.28	-87.46
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCC[NH2+]C1	REAL250004959833	0	34	0.0	-61.63	285.29	0.97	-60.66
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959834	0	32	-1.0	-50.94	275.38	-0.42	-51.36
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959834	1	33	0.0	-46.51	278.47	-0.09	-46.60
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959835	0	35	-1.0	-48.15	299.92	-0.06	-48.21
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959835	1	36	0.0	-46.15	301.33	0.23	-45.92
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959836	0	33	0.0	-73.59	287.34	-0.23	-73.82
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959837	0	30	-1.0	-52.17	274.52	-5.20	-57.37
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959838	0	30	-1.0	-53.19	272.90	1.45	-51.74
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959839	0	39	0.0	-43.09	318.95	2.02	-41.07
N[C@H](C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=CC=C1	REAL250004959840	0	33	-1.0	-52.80	297.24	0.88	-51.92
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959841	0	39	0.0	-77.78	330.34	1.34	-76.44
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959842	0	35	-1.0	-51.60	289.85	0.08	-51.52
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC1	REAL250004959843	0	33	-1.0	-50.11	282.30	-0.16	-50.27
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC1	REAL250004959843	1	34	0.0	-51.31	286.23	0.05	-51.26
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004959844	0	34	0.0	-79.33	303.34	1.27	-78.06
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959845	0	36	0.0	-75.57	308.84	0.56	-75.01
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=C1N	REAL250004959846	0	33	-1.0	-57.34	295.38	1.88	-55.46
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CC=C1N	REAL250004959847	0	33	-1.0	-58.43	295.29	1.90	-56.53
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=C1	REAL250004959848	0	33	-1.0	-53.09	300.00	1.71	-51.38
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004959849	0	33	-1.0	-53.19	300.01	1.70	-51.49
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959850	0	37	0.0	-65.90	303.08	1.72	-64.18
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004959851	0	32	0.0	-40.59	275.90	1.13	-39.46
CC(N)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004959852	0	33	-1.0	-49.51	286.01	0.24	-49.27
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004959852	1	34	0.0	-48.74	286.91	0.54	-48.20
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959853	0	35	-1.0	-52.38	296.68	-0.07	-52.45
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959853	1	36	0.0	-47.44	299.03	0.29	-47.15
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC[NH2+]C1	REAL250004959854	0	31	0.0	-59.66	267.53	0.18	-59.48
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC12CC[NH2+]CC2	REAL250004959855	0	38	0.0	-65.77	313.62	2.27	-63.50
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959856	0	31	0.0	-67.96	281.76	-3.95	-71.91
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959856	1	30	-1.0	-48.38	278.46	-4.35	-52.73
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959857	0	36	0.0	-65.29	298.82	-1.13	-66.42
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959858	0	34	0.0	-43.13	297.88	1.93	-41.20
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004959859	0	37	0.0	-62.17	299.52	0.47	-61.70
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959860	0	34	0.0	-53.95	297.74	1.63	-52.32
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959861	0	33	-1.0	-48.24	297.79	2.13	-46.11
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959862	0	33	0.0	-41.16	283.38	0.89	-40.27
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959863	0	36	0.0	-54.00	304.93	1.45	-52.55
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959864	0	31	0.0	-41.19	276.19	1.08	-40.11
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[NH2+]CC1	REAL250004959865	0	38	0.0	-55.00	304.31	-0.20	-55.20
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@H]1CCCC[NH2+]1	REAL250004959866	0	34	0.0	-42.20	285.87	1.16	-41.04
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959867	0	33	-1.0	-51.97	303.99	-0.13	-52.10
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959867	1	34	0.0	-49.69	307.08	0.20	-49.49
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959868	0	32	-1.0	-47.66	277.35	-0.40	-48.06
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959868	1	33	0.0	-46.92	277.55	-0.41	-47.33
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1CCC[NH2+]1	REAL250004959869	0	31	0.0	-43.36	266.50	0.41	-42.95
N[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=CC=C1	REAL250004959870	0	33	-1.0	-50.47	297.27	0.89	-49.58
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1CCCC[NH2+]1	REAL250004959871	0	34	0.0	-42.18	285.87	1.16	-41.02
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959872	0	33	-1.0	-48.60	305.96	-0.10	-48.70
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959872	1	34	0.0	-49.67	307.09	0.20	-49.47
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959873	0	32	-1.0	-50.99	275.38	-0.42	-51.41
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959873	1	33	0.0	-46.47	278.46	-0.09	-46.56
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959874	0	35	-1.0	-51.05	293.37	0.22	-50.83
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959874	1	36	0.0	-46.57	296.47	0.54	-46.03
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004959875	0	32	0.0	-72.18	279.44	1.02	-71.16
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959876	0	34	0.0	-41.53	286.94	1.30	-40.23
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959877	0	40	0.0	-70.07	325.35	2.39	-67.68
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1C[NH2+]CCO1	REAL250004959878	0	32	0.0	-64.48	277.48	-0.20	-64.68
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CNCCO1	REAL250004959878	1	31	-1.0	-53.47	274.31	-1.55	-55.02
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959879	0	31	0.0	-68.03	270.71	-0.60	-68.63
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959880	0	40	0.0	-73.06	325.51	2.42	-70.64
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959881	0	38	0.0	-71.74	319.64	1.45	-70.29
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959882	0	32	-1.0	-51.22	280.77	-0.59	-51.81
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959882	1	33	0.0	-46.65	283.86	-0.26	-46.91
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CSCN1	REAL250004959883	0	28	-1.0	-49.53	265.72	-0.96	-50.49
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CSC[NH2+]1	REAL250004959883	1	29	0.0	-42.39	268.28	0.21	-42.18
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959884	0	33	-1.0	-48.64	294.89	-2.27	-50.91
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959884	1	34	0.0	-48.79	296.03	-1.97	-50.76
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959885	0	35	-1.0	-47.88	304.22	0.22	-47.66
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959885	1	36	0.0	-46.57	305.35	0.52	-46.05
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=CC=C1	REAL250004959886	0	33	-1.0	-52.81	297.24	0.88	-51.93
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959887	0	37	0.0	-68.15	303.08	1.70	-66.45
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[NH2+]CC1	REAL250004959888	0	37	0.0	-56.20	299.14	1.38	-54.82
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC[NH2+]C1	REAL250004959889	0	37	0.0	-46.52	299.13	1.62	-44.90
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[NH2+]C1	REAL250004959890	0	34	0.0	-55.10	285.59	0.71	-54.39
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[NH2+]C1	REAL250004959891	0	37	0.0	-56.93	299.46	2.04	-54.89
NC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CC=C1F	REAL250004959892	0	30	-1.0	-50.71	283.07	1.21	-49.50
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004959893	0	37	0.0	-79.08	306.03	0.64	-78.44
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004959894	0	37	0.0	-62.07	299.52	0.47	-61.60
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959895	0	36	0.0	-42.52	293.68	0.47	-42.05
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=N1	REAL250004959896	0	29	-1.0	-53.96	272.48	0.20	-53.76
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004959897	0	30	-1.0	-52.40	264.73	-0.74	-53.14
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004959897	1	31	0.0	-51.18	267.55	-0.49	-51.67
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1COCCN1	REAL250004959898	0	31	-1.0	-49.61	274.28	-2.48	-52.09
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC[NH2+]1	REAL250004959899	0	34	0.0	-45.91	285.85	0.97	-44.94
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959900	0	35	0.0	-42.28	294.46	-0.40	-42.68
O=C(CC1COCCN1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959900	1	34	-1.0	-49.54	291.39	-1.69	-51.23
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1COCCN1	REAL250004959901	0	31	-1.0	-49.63	274.28	-2.49	-52.12
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)S1	REAL250004959902	0	26	-1.0	-54.27	263.92	-0.73	-55.00
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959903	0	31	0.0	-64.07	278.14	-1.33	-65.40
NCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CS1	REAL250004959904	0	29	-1.0	-57.03	286.13	-2.26	-59.29
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CS1	REAL250004959904	1	30	0.0	-82.28	289.59	-1.86	-84.14
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959905	0	36	0.0	-64.51	300.30	0.19	-64.32
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959906	0	29	-1.0	-49.29	281.97	-0.54	-49.83
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959907	0	33	0.0	-66.45	283.81	-0.28	-66.73
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)SC(N)=N1	REAL250004959908	0	29	-1.0	-54.06	280.99	-0.12	-54.18
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC[NH2+]1	REAL250004959909	0	38	0.0	-44.69	315.25	2.76	-41.93
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959910	0	34	-1.0	-61.58	300.66	-1.65	-63.23
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCCCC[NH2+]1	REAL250004959911	0	37	0.0	-40.82	297.12	1.74	-39.08
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959912	0	33	0.0	-61.40	276.41	-0.63	-62.03
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C(O)=C1	REAL250004959913	0	31	-1.0	-59.09	286.25	-0.33	-59.42
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004959914	0	31	0.0	-81.59	286.28	-0.64	-82.23
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004959914	1	30	-1.0	-56.68	282.81	-1.04	-57.72
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12CCC(CC1)[NH2+]2	REAL250004959915	0	35	0.0	-45.74	290.46	1.27	-44.47
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1(F)CC[NH2+]C1	REAL250004959916	0	31	0.0	-57.32	272.64	0.24	-57.08
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959917	0	36	0.0	-62.18	298.38	-1.44	-63.62
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959918	0	38	0.0	-43.97	322.28	0.72	-43.25
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004959919	0	34	0.0	-42.94	287.25	0.80	-42.14
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959920	0	30	-1.0	-47.53	279.23	1.53	-46.00
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959921	0	30	-1.0	-48.91	273.68	-3.04	-51.95
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1C[NH2+]CC12CC2	REAL250004959922	0	35	0.0	-61.83	297.37	1.35	-60.48
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959923	0	29	-1.0	-45.84	273.57	-1.07	-46.91
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959924	0	36	0.0	-70.94	290.79	0.21	-70.73
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC12CC[NH2+]C2	REAL250004959925	0	35	0.0	-60.10	299.38	1.54	-58.56
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C[NH2+]C1	REAL250004959926	0	31	0.0	-51.18	269.66	-0.11	-51.29
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959927	0	31	0.0	-63.39	276.76	-1.60	-64.99
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959928	0	29	0.0	-44.81	271.96	0.87	-43.94
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959928	1	28	-1.0	-50.84	268.98	-0.51	-51.35
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1([NH2+]C2CC2)CCC1	REAL250004959929	0	38	0.0	-47.44	318.38	2.69	-44.75
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=N1	REAL250004959930	0	32	0.0	-70.66	293.68	-1.52	-72.18
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=N1	REAL250004959930	1	31	-1.0	-47.84	290.22	-1.92	-49.76
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959931	0	30	-1.0	-49.57	277.81	0.06	-49.51
CN1N=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=C1N	REAL250004959932	0	30	-1.0	-61.16	280.99	-0.47	-61.63
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959933	0	33	-1.0	-55.95	293.65	1.79	-54.16
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959934	0	42	0.0	-43.88	310.48	2.90	-40.98
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959935	0	38	0.0	-62.59	317.22	-0.06	-62.65
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959936	0	38	-1.0	-48.16	318.15	0.60	-47.56
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959936	1	39	0.0	-46.02	319.23	0.90	-45.12
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959937	0	36	0.0	-42.49	305.50	1.81	-40.68
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004959938	0	34	0.0	-48.74	285.57	1.22	-47.52
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959939	0	33	0.0	-41.82	283.09	0.87	-40.95
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959940	0	36	0.0	-41.49	304.59	1.62	-39.87
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959941	0	34	0.0	-39.88	294.83	1.58	-38.30
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1=CSC=N1	REAL250004959942	0	29	-1.0	-56.86	284.87	-2.21	-59.07
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959943	0	35	0.0	-71.41	297.36	0.33	-71.08
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959944	0	37	0.0	-45.28	295.54	1.79	-43.49
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N=N1	REAL250004959945	0	33	0.0	-87.69	302.89	-2.35	-90.04
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959946	0	34	0.0	-66.45	286.84	1.02	-65.43
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1C[NH2+]CCO1	REAL250004959947	0	32	0.0	-64.50	277.49	-0.20	-64.70
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1CNCCO1	REAL250004959947	1	31	-1.0	-53.52	274.30	-1.56	-55.08
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=N1	REAL250004959948	0	29	-1.0	-59.06	273.52	0.09	-58.97
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004959949	0	34	0.0	-46.53	286.31	0.17	-46.36
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C[NH2+]CCO1	REAL250004959950	0	35	0.0	-47.94	291.48	-0.56	-48.50
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CNCCO1	REAL250004959950	1	34	-1.0	-49.31	288.42	-1.92	-51.23
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959951	0	33	-1.0	-47.83	292.82	0.22	-47.61
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959951	1	34	0.0	-45.26	295.45	0.48	-44.78
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959952	0	37	0.0	-67.93	309.27	1.76	-66.17
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=N1	REAL250004959953	0	28	-1.0	-57.12	268.24	-1.76	-58.88
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959954	0	36	-1.0	-47.66	317.03	0.78	-46.88
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959954	1	37	0.0	-46.32	318.17	1.08	-45.24
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@H]1C[NH2+]CCO1	REAL250004959955	0	32	0.0	-64.49	277.49	-0.20	-64.69
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@H]1CNCCO1	REAL250004959955	1	31	-1.0	-53.45	274.31	-1.56	-55.01
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959956	0	39	0.0	-42.48	310.00	0.85	-41.63
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC1	REAL250004959957	0	37	0.0	-52.09	299.08	1.46	-50.63
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCC1	REAL250004959958	0	33	-1.0	-48.45	287.71	-0.06	-48.51
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCC1	REAL250004959958	1	34	0.0	-49.71	284.57	0.35	-49.36
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959959	0	33	0.0	-58.28	283.48	0.75	-57.53
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959960	0	33	-1.0	-51.48	296.61	1.80	-49.68
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959961	0	33	0.0	-44.74	277.67	0.72	-44.02
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959962	0	31	0.0	-66.77	270.07	-0.63	-67.40
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC[NH2+]1	REAL250004959963	0	37	0.0	-48.03	298.16	1.78	-46.25
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959964	0	33	0.0	-64.46	278.02	-0.50	-64.96
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N=C1	REAL250004959965	0	29	-1.0	-60.74	273.40	-0.77	-61.51
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959966	0	34	0.0	-46.18	294.85	1.39	-44.79
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCC[NH2+]CC1	REAL250004959967	0	37	0.0	-71.12	296.73	1.43	-69.69
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959968	0	37	0.0	-46.72	299.18	1.58	-45.14
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CCCC[NH2+]C1	REAL250004959969	0	37	0.0	-57.02	296.43	1.52	-55.50
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CC=N1	REAL250004959970	0	33	0.0	-70.53	298.68	-0.57	-71.10
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CC=N1	REAL250004959970	1	32	-1.0	-52.31	295.21	-0.97	-53.28
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959971	0	36	0.0	-68.49	309.08	1.65	-66.84
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N=C1	REAL250004959972	0	32	-1.0	-59.10	293.50	0.09	-59.01
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004959973	0	33	-1.0	-56.99	297.52	2.03	-54.96
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959974	0	38	-1.0	-51.32	319.83	0.71	-50.61
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959974	1	39	0.0	-46.87	322.92	1.04	-45.83
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959975	0	37	0.0	-57.54	302.12	0.51	-57.03
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC2CCC1[NH2+]C2	REAL250004959976	0	38	0.0	-41.24	302.08	2.15	-39.09
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959977	0	39	0.0	-42.49	309.99	0.84	-41.65
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959978	0	40	0.0	-41.30	327.06	2.34	-38.96
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1CSCN1	REAL250004959979	0	28	-1.0	-45.75	265.00	-1.18	-46.93
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1CSC[NH2+]1	REAL250004959979	1	29	0.0	-44.13	267.03	0.23	-43.90
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959980	0	34	0.0	-45.49	282.53	1.03	-44.46
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959981	0	30	-1.0	-50.64	277.01	-5.22	-55.86
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959982	0	36	-1.0	-50.54	302.94	0.48	-50.06
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004959982	1	37	0.0	-51.08	304.67	0.70	-50.38
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959983	0	39	-1.0	-50.87	313.37	1.20	-49.67
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959983	1	40	0.0	-49.95	314.80	1.40	-48.55
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1NOC2CCCC21	REAL250004959984	0	35	-1.0	-50.97	294.31	0.27	-50.70
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCOC1	REAL250004959985	0	34	-1.0	-47.43	294.76	-1.87	-49.30
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCOC1	REAL250004959985	1	35	0.0	-47.12	297.07	-1.62	-48.74
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959986	0	39	0.0	-43.78	314.60	1.00	-42.78
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959987	0	40	0.0	-59.83	325.59	2.67	-57.16
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959988	0	32	-1.0	-49.24	292.30	-1.31	-50.55
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC1	REAL250004959989	0	40	0.0	-66.02	323.16	1.44	-64.58
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959990	0	32	0.0	-41.00	273.55	-2.39	-43.39
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1C2NCCOC21	REAL250004959991	0	32	-1.0	-51.88	274.09	-1.84	-53.72
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1C2[NH2+]CCOC21	REAL250004959991	1	33	0.0	-50.76	276.95	-0.52	-51.28
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959992	0	34	0.0	-42.79	294.38	-1.82	-44.61
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1C2CCC[NH2+]C21	REAL250004959993	0	35	0.0	-60.14	294.18	1.73	-58.41
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004959994	0	30	-1.0	-51.96	270.79	-0.62	-52.58
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004959994	1	31	0.0	-49.47	269.89	-0.31	-49.78
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959995	0	36	-1.0	-53.44	298.32	0.35	-53.09
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959995	1	37	0.0	-52.12	300.40	0.68	-51.44
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1N	REAL250004959996	0	29	-1.0	-50.91	279.28	-0.49	-51.40
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959997	0	37	0.0	-60.73	301.89	1.15	-59.58
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959998	0	33	0.0	-44.74	294.18	-2.08	-46.82
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959998	1	32	-1.0	-47.07	290.70	-2.48	-49.55
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004959999	0	40	0.0	-62.21	310.45	1.83	-60.38
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004960000	0	33	0.0	-78.28	298.38	-0.53	-78.81
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960001	0	29	-1.0	-43.76	277.94	-0.77	-44.53
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCOC1	REAL250004960002	0	38	0.0	-54.55	310.58	-0.51	-55.06
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960003	0	40	0.0	-59.89	325.58	2.67	-57.22
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960004	0	39	-1.0	-48.66	314.74	0.83	-47.83
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960004	1	40	0.0	-50.71	324.66	1.17	-49.54
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)(C1)CO2	REAL250004960005	0	36	0.0	-76.14	309.66	-1.27	-77.41
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960006	0	34	-1.0	-54.60	298.17	-1.77	-56.37
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960006	1	35	0.0	-54.47	301.48	-1.53	-56.00
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960007	0	40	0.0	-61.61	313.21	1.18	-60.43
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCC1	REAL250004960008	0	40	0.0	-56.99	323.23	1.68	-55.31
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960009	0	35	0.0	-63.74	290.84	-0.81	-64.55
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960010	0	33	0.0	-69.87	283.01	-0.50	-70.37
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1C[NH2+]CC12CCC2	REAL250004960011	0	38	0.0	-62.95	311.12	1.77	-61.18
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960012	0	37	0.0	-61.20	309.84	1.90	-59.30
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004960013	0	31	0.0	-49.21	274.31	0.51	-48.70
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960014	0	35	-1.0	-51.11	302.25	0.19	-50.92
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960014	1	36	0.0	-46.54	305.34	0.52	-46.02
NC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=CC=N1	REAL250004960015	0	29	-1.0	-52.36	272.87	0.21	-52.15
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCOC1	REAL250004960016	0	38	0.0	-64.71	316.41	-1.08	-65.79
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC[NH2+]1	REAL250004960017	0	40	0.0	-59.48	324.40	2.16	-57.32
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC(OC)C1	REAL250004960018	0	38	0.0	-45.35	319.06	0.17	-45.18
N[C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[C@H](O)C1	REAL250004960019	0	34	-1.0	-52.25	292.13	-3.57	-55.82
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[C@H](O)C1	REAL250004960019	1	35	0.0	-49.91	295.32	-3.29	-53.20
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)[NH2+]C1	REAL250004960020	0	40	0.0	-40.39	319.70	2.34	-38.05
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004960021	0	33	-1.0	-51.26	282.50	0.31	-50.95
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12COC(C[NH2+]1)C2	REAL250004960022	0	33	0.0	-45.90	283.83	-1.19	-47.09
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12COC(CN1)C2	REAL250004960022	1	32	-1.0	-50.39	280.47	-2.41	-52.80
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960023	0	34	0.0	-71.01	287.78	-0.01	-71.02
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CC[NH2+]C1	REAL250004960024	0	29	0.0	-66.84	261.54	0.11	-66.73
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960025	0	32	-1.0	-49.60	292.96	0.66	-48.94
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CCC[NH2+]C1	REAL250004960026	0	32	0.0	-65.72	276.74	1.03	-64.69
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960027	0	30	-1.0	-50.93	272.51	-0.83	-51.76
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960027	1	31	0.0	-46.28	275.59	-0.49	-46.77
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960028	0	30	-1.0	-52.02	270.31	-4.48	-56.50
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960029	0	38	0.0	-83.45	307.98	0.95	-82.50
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960030	0	30	-1.0	-52.02	270.31	-4.48	-56.50
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@H]1CCC[NH2+]C1	REAL250004960031	0	34	0.0	-61.62	285.29	0.96	-60.66
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)SC=C1	REAL250004960032	0	31	0.0	-48.40	288.32	0.28	-48.12
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960033	0	35	0.0	-70.87	302.88	0.74	-70.13
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004960034	0	38	0.0	-61.88	315.91	2.22	-59.66
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12CC(C[NH2+]1)CCC2	REAL250004960035	0	38	0.0	-44.82	302.97	1.86	-42.96
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960036	0	38	0.0	-71.28	316.76	0.89	-70.39
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=CO1	REAL250004960037	0	31	0.0	-54.89	282.67	-0.70	-55.59
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=CO1	REAL250004960037	1	30	-1.0	-56.28	279.21	-1.10	-57.38
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004960038	0	38	0.0	-41.77	309.30	2.18	-39.59
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960039	0	37	0.0	-49.11	299.97	1.53	-47.58
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004960040	0	40	0.0	-75.24	316.68	1.13	-74.11
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960041	0	38	0.0	-41.29	318.91	2.52	-38.77
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960042	0	31	-1.0	-48.37	284.10	1.26	-47.11
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960043	0	34	-1.0	-47.42	298.06	-1.80	-49.22
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960043	1	35	0.0	-47.97	300.98	-1.54	-49.51
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960044	0	37	-1.0	-49.62	311.50	-1.13	-50.75
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960044	1	38	0.0	-49.95	316.10	-1.05	-51.00
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960045	0	37	0.0	-45.25	295.55	1.79	-43.46
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960046	0	37	0.0	-61.88	306.12	1.55	-60.33
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960047	0	31	0.0	-76.38	288.87	-0.44	-76.82
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004960048	0	34	0.0	-42.93	287.24	0.80	-42.13
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250004960049	0	34	0.0	-42.96	287.73	0.78	-42.18
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960050	0	34	0.0	-42.84	293.46	1.39	-41.45
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C[NH2+]C1	REAL250004960051	0	35	0.0	-61.52	300.06	0.97	-60.55
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960052	0	40	0.0	-62.26	320.74	1.99	-60.27
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C[NH2+]1	REAL250004960053	0	37	0.0	-44.97	300.22	1.82	-43.15
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)OC=C1	REAL250004960054	0	31	0.0	-52.35	281.05	-0.76	-53.11
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)[NH2+]C1	REAL250004960055	0	37	0.0	-47.00	299.20	1.58	-45.42
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960056	0	33	0.0	-53.69	298.57	-0.81	-54.50
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960056	1	32	-1.0	-48.04	295.26	-1.14	-49.18
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960057	0	35	-1.0	-53.02	289.70	-0.21	-53.23
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960057	1	36	0.0	-47.66	292.02	0.16	-47.50
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC2(CCC2)C[NH2+]1	REAL250004960058	0	38	0.0	-42.63	314.40	2.13	-40.50
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1(CF)CC[NH2+]C1	REAL250004960059	0	34	0.0	-60.62	291.35	0.81	-59.81
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)[NH2+]C1	REAL250004960060	0	37	0.0	-47.01	299.17	1.57	-45.44
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960061	0	34	0.0	-69.30	299.10	-1.62	-70.92
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1[NH2+]CCC12CC2	REAL250004960062	0	35	0.0	-45.08	295.30	1.81	-43.27
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004960063	0	40	0.0	-83.41	324.30	1.39	-82.02
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCCCC1	REAL250004960064	0	39	-1.0	-49.88	306.52	1.63	-48.25
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCCCC1	REAL250004960064	1	40	0.0	-50.60	300.89	1.46	-49.14
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004960065	0	38	0.0	-45.54	304.89	1.94	-43.60
NC1=CN(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)N=C1	REAL250004960066	0	30	-1.0	-56.40	280.75	-0.87	-57.27
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960067	0	35	0.0	-69.93	302.71	0.70	-69.23
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960068	0	34	0.0	-68.10	294.78	0.18	-67.92
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960069	0	37	0.0	-74.74	313.61	0.96	-73.78
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960070	0	34	0.0	-71.69	291.47	0.11	-71.58
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004960071	0	34	0.0	-56.05	288.50	-0.02	-56.07
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960072	0	32	-1.0	-46.24	292.30	-1.17	-47.41
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960072	1	33	0.0	-40.92	295.50	-0.84	-41.76
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC12CCC2	REAL250004960073	0	38	0.0	-54.94	323.12	1.39	-53.55
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)[NH2+]1	REAL250004960074	0	37	0.0	-39.40	306.40	1.95	-37.45
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960075	0	38	0.0	-42.47	301.74	1.75	-40.72
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C12CC1CC[NH2+]CC2	REAL250004960076	0	38	0.0	-68.99	308.91	2.26	-66.73
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCCCO1	REAL250004960077	0	37	-1.0	-55.59	310.94	-0.89	-56.48
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC2(C1)CCC[NH2+]2	REAL250004960078	0	38	0.0	-59.05	315.82	2.04	-57.01
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960079	0	36	0.0	-65.40	302.26	0.53	-64.87
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004960080	0	34	0.0	-65.35	292.73	0.43	-64.92
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960081	0	33	0.0	-55.03	287.77	0.92	-54.11
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC2CC21	REAL250004960082	0	37	-1.0	-51.10	305.98	0.93	-50.17
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC2CC21	REAL250004960082	1	38	0.0	-49.62	308.97	1.19	-48.43
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960083	0	37	0.0	-70.47	306.04	0.63	-69.84
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960084	0	33	-1.0	-50.46	291.68	-2.13	-52.59
CC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC[NH2+]C1	REAL250004960085	0	37	0.0	-67.75	305.86	1.46	-66.29
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960086	0	37	0.0	-42.52	307.82	1.51	-41.01
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960087	0	37	0.0	-43.40	307.69	1.44	-41.96
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCO1	REAL250004960088	0	35	0.0	-49.27	294.80	-1.19	-50.46
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC=CC1	REAL250004960089	0	31	-1.0	-49.75	274.86	-0.28	-50.03
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC=CC1	REAL250004960089	1	32	0.0	-49.56	278.18	-0.01	-49.57
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960090	0	30	0.0	-68.24	272.31	-0.98	-69.22
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960091	0	39	0.0	-71.32	314.55	1.11	-70.21
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCC[NH2+]1	REAL250004960092	0	40	0.0	-60.04	317.57	2.28	-57.76
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCCC1	REAL250004960093	0	36	-1.0	-52.01	302.91	0.62	-51.39
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCCC1	REAL250004960093	1	37	0.0	-47.99	305.32	1.03	-46.96
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960094	0	39	-1.0	-52.29	328.02	0.97	-51.32
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960094	1	40	0.0	-47.74	330.52	1.40	-46.34
CC(N)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C(F)(F)F	REAL250004960095	0	29	-1.0	-47.95	275.23	-1.16	-49.11
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=N1	REAL250004960096	0	30	-1.0	-60.66	278.79	-1.04	-61.70
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1[NH2+]CCC12CCC2	REAL250004960097	0	38	0.0	-45.79	306.20	2.33	-43.46
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[C@@H]([NH3+])C1	REAL250004960098	0	37	0.0	-73.16	306.02	0.51	-72.65
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960099	0	36	-1.0	-48.74	316.75	-1.31	-50.05
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960099	1	37	0.0	-48.85	317.88	-1.00	-49.85
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960100	0	37	0.0	-43.47	307.73	1.42	-42.05
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CO1	REAL250004960101	0	35	0.0	-69.09	298.55	-1.63	-70.72
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960102	0	34	0.0	-54.63	300.56	1.47	-53.16
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960103	0	37	0.0	-68.17	303.07	1.69	-66.48
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960104	0	38	-1.0	-47.91	314.12	0.92	-46.99
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960104	1	39	0.0	-44.40	311.71	1.00	-43.40
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960105	0	37	0.0	-70.39	306.02	0.63	-69.76
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960106	0	38	0.0	-77.64	315.30	0.06	-77.58
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960107	0	33	-1.0	-51.07	298.81	-1.62	-52.69
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC1	REAL250004960108	0	40	0.0	-78.95	315.62	1.08	-77.87
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960109	0	36	-1.0	-49.81	313.42	1.35	-48.46
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004960110	0	33	0.0	-85.56	299.27	-0.64	-86.20
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=NO1	REAL250004960111	0	29	-1.0	-55.48	277.31	-1.81	-57.29
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=NO1	REAL250004960111	1	30	0.0	-85.38	280.77	-1.40	-86.78
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960112	0	34	0.0	-58.41	285.52	0.18	-58.23
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960113	0	40	0.0	-52.44	321.72	1.57	-50.87
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1(C2CC2)CC[NH2+]C1	REAL250004960114	0	38	0.0	-58.49	308.36	2.34	-56.15
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960115	0	38	0.0	-81.71	317.99	0.00	-81.71
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960116	0	38	0.0	-45.23	297.96	1.30	-43.93
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1[NH2+]CCC1C1CC1	REAL250004960117	0	38	0.0	-46.22	307.91	2.72	-43.50
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960118	0	33	-1.0	-48.60	297.05	-0.03	-48.63
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)C[C@@H]12	REAL250004960119	0	32	0.0	-69.84	282.93	0.10	-69.74
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCNC1	REAL250004960120	0	34	-1.0	-46.76	298.20	-0.43	-47.19
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC[NH2+]C1	REAL250004960120	1	35	0.0	-57.26	301.22	0.88	-56.38
NOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960121	0	30	-1.0	-52.08	275.58	-0.98	-53.06
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960122	0	38	0.0	-63.94	317.76	-0.04	-63.98
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CO1	REAL250004960123	0	38	0.0	-74.31	318.82	-0.87	-75.18
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960124	0	39	0.0	-45.50	318.42	0.97	-44.53
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004960125	0	35	0.0	-49.14	291.76	0.34	-48.80
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004960125	1	34	-1.0	-48.91	288.70	-1.00	-49.91
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004960126	0	31	0.0	-70.55	285.02	-2.52	-73.07
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=NN1	REAL250004960126	1	31	0.0	-87.69	284.92	-2.51	-90.20
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1	REAL250004960126	1	30	-1.0	-49.00	281.57	-2.93	-51.93
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960127	0	37	0.0	-40.14	303.38	1.99	-38.15
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004960128	0	38	0.0	-70.58	309.06	1.83	-68.75
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960129	0	30	-1.0	-46.87	274.20	-3.10	-49.97
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960130	0	36	0.0	-42.52	293.67	0.47	-42.05
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960131	0	36	0.0	-42.46	294.08	0.46	-42.00
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960132	0	37	0.0	-40.09	303.36	1.99	-38.10
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)(C1)[NH2+]C2	REAL250004960133	0	35	0.0	-47.58	298.78	1.16	-46.42
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1=CC=NS1	REAL250004960134	0	29	-1.0	-48.47	284.19	-1.33	-49.80
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960135	0	39	0.0	-45.51	318.46	0.98	-44.53
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960136	0	37	0.0	-52.67	303.02	1.70	-50.97
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960137	0	30	-1.0	-53.82	269.49	0.04	-53.78
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C[NH2+]C2	REAL250004960138	0	35	0.0	-63.68	297.62	1.41	-62.27
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1=CC[NH2+]C1	REAL250004960139	0	38	0.0	-59.17	316.28	1.84	-57.33
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC[NH2+]C1	REAL250004960140	0	40	0.0	-45.39	311.25	2.82	-42.57
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1(C2CCC[NH2+]2)CC1	REAL250004960141	0	38	0.0	-63.60	313.90	2.85	-60.75
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960142	0	35	0.0	-46.60	286.36	-1.60	-48.20
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960143	0	33	0.0	-43.95	279.93	-0.15	-44.10
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960144	0	33	0.0	-43.93	279.93	-0.15	-44.08
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960145	0	34	0.0	-56.46	286.89	-0.04	-56.50
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC[NH2+]C1	REAL250004960146	0	40	0.0	-69.56	316.97	1.81	-67.75
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC=CCC1	REAL250004960147	0	37	-1.0	-49.74	310.56	1.12	-48.62
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC=CCC1	REAL250004960147	1	38	0.0	-48.34	312.26	1.70	-46.64
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)(C1)OC2	REAL250004960148	0	33	0.0	-76.69	289.04	-2.21	-78.90
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960149	0	33	-1.0	-46.90	306.17	0.00	-46.90
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=C1F	REAL250004960150	0	30	-1.0	-60.52	281.24	1.22	-59.30
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC2(C1)CC[NH2+]C2	REAL250004960151	0	38	0.0	-72.08	315.45	2.07	-70.01
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)S1	REAL250004960152	0	29	-1.0	-51.93	286.57	-2.01	-53.94
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)S1	REAL250004960152	1	30	0.0	-79.18	290.05	-1.60	-80.78
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960153	0	34	0.0	-70.57	302.83	-0.66	-71.23
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960153	1	33	-1.0	-50.22	299.37	-1.06	-51.28
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960154	0	42	0.0	-67.80	329.72	1.20	-66.60
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960155	0	33	-1.0	-47.03	296.05	-2.13	-49.16
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960156	0	33	-1.0	-57.77	299.87	-0.88	-58.65
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960156	1	33	-1.0	-51.86	298.09	-0.90	-52.76
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960157	0	32	-1.0	-51.19	280.75	-0.59	-51.78
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960157	1	33	0.0	-46.61	283.84	-0.26	-46.87
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC[NH2+]C1	REAL250004960158	0	37	0.0	-56.78	301.45	1.35	-55.43
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960159	0	33	0.0	-69.66	283.94	-0.36	-70.02
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)=NO1	REAL250004960160	0	33	0.0	-88.68	302.28	-0.64	-89.32
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960161	0	34	0.0	-47.63	287.31	0.46	-47.17
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960162	0	35	0.0	-59.47	293.33	0.31	-59.16
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004960163	0	35	0.0	-73.33	292.47	1.36	-71.97
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CO1	REAL250004960164	0	35	0.0	-69.33	298.61	-1.66	-70.99
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC([NH3+])CCO1	REAL250004960165	0	38	0.0	-62.46	311.52	-1.01	-63.47
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)C[C@H]12	REAL250004960166	0	38	0.0	-62.73	307.09	1.27	-61.46
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=CC[NH2+]CCC1	REAL250004960167	0	35	0.0	-71.12	291.60	1.67	-69.45
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC[NH2+]C12CCC2	REAL250004960168	0	38	0.0	-58.18	310.57	1.92	-56.26
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC([NH3+])C1	REAL250004960169	0	34	0.0	-68.12	289.90	-0.08	-68.20
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960170	0	35	0.0	-71.42	299.68	0.84	-70.58
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004960171	0	36	0.0	-55.85	297.26	-0.68	-56.53
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)O1	REAL250004960172	0	38	0.0	-64.82	312.48	1.10	-63.72
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=COC2=C1CNC2	REAL250004960173	0	31	-1.0	-56.53	285.82	-0.93	-57.46
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1=COC2=C1C[NH2+]C2	REAL250004960173	1	32	0.0	-72.14	289.29	0.57	-71.57
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)C21	REAL250004960174	0	38	0.0	-61.34	301.21	1.35	-59.99
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960175	0	37	0.0	-56.55	302.16	1.35	-55.20
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C[NH2+]1	REAL250004960176	0	38	0.0	-59.84	313.92	1.00	-58.84
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CN1	REAL250004960176	1	37	-1.0	-53.87	311.23	-0.20	-54.07
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250004960177	0	37	0.0	-65.76	308.09	0.51	-65.25
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC=CC1	REAL250004960178	0	35	0.0	-51.81	292.69	1.31	-50.50
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC2CC1C[NH2+]C2	REAL250004960179	0	38	0.0	-37.90	293.91	2.54	-35.36
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1CC[NH2+]C12CC2	REAL250004960180	0	35	0.0	-57.62	296.80	1.43	-56.19
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960181	0	40	0.0	-60.83	323.42	1.90	-58.93
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960182	0	34	0.0	-79.18	296.19	0.15	-79.03
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960183	0	34	0.0	-71.29	297.48	0.19	-71.10
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3)C[C@H]12	REAL250004960184	0	32	0.0	-77.90	281.69	0.13	-77.77
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C2	REAL250004960185	0	38	0.0	-54.50	307.50	1.05	-53.45
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCCOC1	REAL250004960186	0	37	-1.0	-52.59	308.28	-0.94	-53.53
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CCCOC1	REAL250004960186	1	38	0.0	-48.31	311.37	-0.63	-48.94
O=C([N-]S(=O)(=O)C1=CC=CC=C1)C1C=CC[NH2+]C1	REAL250004960187	0	32	0.0	-60.37	276.91	0.83	-59.54
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC(F)(F)C1	REAL250004960188	0	30	-1.0	-44.56	278.76	-0.54	-45.10
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960189	0	34	-1.0	-48.82	290.64	-1.50	-50.32
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250004960189	1	35	0.0	-41.18	293.85	-0.20	-41.38
O=C([N-]S(=O)(=O)C1=CC=CC=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004960190	0	35	0.0	-42.84	289.24	1.46	-41.38
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960191	0	38	0.0	-46.04	311.03	-0.02	-46.06
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250004960192	0	38	0.0	-43.17	321.93	0.34	-42.83
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC2CC2C1	REAL250004960193	0	37	-1.0	-48.90	312.61	1.29	-47.61
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC2CC2C1	REAL250004960193	1	38	0.0	-50.61	309.10	1.68	-48.93
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C=N1	REAL250004960194	0	34	0.0	-83.53	307.90	-0.84	-84.37
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C[NH2+]1	REAL250004960195	0	34	0.0	-55.55	287.59	0.91	-54.64
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL250004960196	0	37	-1.0	-56.67	318.40	-0.93	-57.60
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL250004960196	1	38	0.0	-53.51	321.72	-0.61	-54.12
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL250004960197	0	38	0.0	-50.61	322.34	0.75	-49.86
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL250004960198	0	37	-1.0	-60.02	318.17	-0.87	-60.89
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL250004960198	1	38	0.0	-53.45	321.38	-0.56	-54.01
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL250004960199	0	37	-1.0	-59.85	318.04	-0.87	-60.72
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL250004960199	1	38	0.0	-53.35	321.38	-0.55	-53.90
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1F	REAL250004960200	0	35	0.0	-51.29	302.78	1.38	-49.91
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1F	REAL250004960201	0	36	0.0	-73.40	305.33	0.35	-73.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1F	REAL250004960202	0	34	0.0	-52.90	299.77	0.21	-52.69
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1F	REAL250004960203	0	36	0.0	-66.10	300.61	0.09	-66.01
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1F	REAL250004960204	0	35	0.0	-83.66	307.46	0.72	-82.94
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1F	REAL250004960205	0	34	0.0	-62.88	296.53	0.34	-62.54
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1F	REAL250004960206	0	35	0.0	-48.11	301.83	1.87	-46.24
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1F	REAL250004960207	0	35	0.0	-45.99	295.18	1.67	-44.32
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1F	REAL250004960208	0	34	0.0	-45.79	292.33	1.12	-44.67
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1F	REAL250004960209	0	33	0.0	-71.21	291.65	-0.30	-71.51
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)N)=C1F	REAL250004960210	0	29	-1.0	-54.34	266.12	-1.38	-55.72
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1F	REAL250004960210	1	30	0.0	-50.08	269.33	-1.06	-51.14
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C(C)C)=C1F	REAL250004960211	0	35	-1.0	-52.47	302.28	0.00	-52.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1F	REAL250004960211	1	36	0.0	-49.22	304.28	0.62	-48.60
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1F	REAL250004960212	0	36	0.0	-76.82	313.15	0.49	-76.33
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960213	0	32	-1.0	-55.09	285.06	-0.64	-55.73
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960213	1	33	0.0	-48.36	288.17	-0.31	-48.67
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CON)=C1F	REAL250004960214	0	27	-1.0	-56.17	258.94	-0.69	-56.86
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960215	0	30	0.0	-47.08	270.34	0.23	-46.85
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1F	REAL250004960216	0	30	-1.0	-53.01	276.04	-0.52	-53.53
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960217	0	33	0.0	-60.20	291.90	0.78	-59.42
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1F	REAL250004960218	0	35	0.0	-46.41	302.38	1.76	-44.65
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1F	REAL250004960219	0	33	0.0	-47.15	287.31	-0.24	-47.39
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1F	REAL250004960220	0	34	0.0	-61.94	292.90	0.97	-60.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1F	REAL250004960221	0	36	0.0	-43.70	309.19	1.59	-42.11
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1F	REAL250004960222	0	34	0.0	-43.58	302.01	1.80	-41.78
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1F	REAL250004960223	0	29	-1.0	-54.53	266.41	-1.44	-55.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1F	REAL250004960223	1	30	0.0	-50.08	269.31	-1.06	-51.14
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960224	0	33	0.0	-45.99	287.21	0.74	-45.25
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=C1F	REAL250004960225	0	35	-1.0	-51.34	303.13	0.32	-51.02
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1F	REAL250004960225	1	36	0.0	-49.20	304.29	0.62	-48.58
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1F	REAL250004960226	0	34	0.0	-46.67	293.49	1.06	-45.61
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1F	REAL250004960227	0	29	-1.0	-51.32	266.39	-1.44	-52.76
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1F	REAL250004960227	1	30	0.0	-49.96	269.32	-1.06	-51.02
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=C1F	REAL250004960228	0	35	-1.0	-54.96	301.19	0.29	-54.67
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1F	REAL250004960228	1	36	0.0	-49.08	302.97	0.28	-48.80
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1F	REAL250004960229	0	35	0.0	-75.33	304.94	1.72	-73.61
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960230	0	33	0.0	-45.56	292.02	1.09	-44.47
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1F	REAL250004960231	0	34	0.0	-71.44	296.45	0.11	-71.33
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960232	0	35	-1.0	-51.87	308.53	0.15	-51.72
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960232	1	36	0.0	-49.42	309.67	0.45	-48.97
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960233	0	33	0.0	-46.08	287.23	0.75	-45.33
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1F	REAL250004960234	0	33	0.0	-66.09	287.55	-0.41	-66.50
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1F	REAL250004960235	0	33	0.0	-47.15	287.31	-0.24	-47.39
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1F	REAL250004960236	0	33	0.0	-48.02	287.31	-0.24	-48.26
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1F	REAL250004960237	0	33	-1.0	-53.23	291.94	-0.05	-53.28
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1F	REAL250004960237	1	34	0.0	-51.71	293.88	0.23	-51.48
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1F	REAL250004960238	0	34	0.0	-67.39	303.96	-0.62	-68.01
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1F	REAL250004960239	0	36	0.0	-69.55	309.63	0.43	-69.12
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1F	REAL250004960240	0	36	0.0	-46.11	302.51	0.38	-45.73
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960241	0	32	-1.0	-51.67	287.03	-0.62	-52.29
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960241	1	33	0.0	-48.95	288.15	-0.31	-49.26
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960242	0	33	-1.0	-52.60	299.49	-2.32	-54.92
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1F	REAL250004960243	0	34	0.0	-59.31	294.91	0.64	-58.67
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960244	0	34	0.0	-66.09	302.58	-0.88	-66.97
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960245	0	32	0.0	-47.40	297.77	1.58	-45.82
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960245	1	31	-1.0	-55.05	294.79	0.20	-54.85
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960246	0	36	0.0	-44.27	308.91	1.58	-42.69
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960247	0	36	0.0	-61.07	309.29	1.46	-59.61
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960248	0	36	0.0	-45.48	306.08	1.47	-44.01
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1F	REAL250004960249	0	34	0.0	-70.21	295.90	0.08	-70.13
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1F	REAL250004960250	0	36	0.0	-67.53	303.84	0.20	-67.33
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1F	REAL250004960251	0	33	-1.0	-52.66	297.90	0.09	-52.57
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1F	REAL250004960251	1	34	0.0	-52.42	295.71	0.41	-52.01
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1F	REAL250004960252	0	36	0.0	-72.99	308.83	0.21	-72.78
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960253	0	33	0.0	-46.17	287.22	0.75	-45.42
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(C)=C2F)CC1	REAL250004960254	0	34	0.0	-50.98	297.95	1.67	-49.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1F	REAL250004960255	0	32	0.0	-69.51	287.36	0.83	-68.68
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1F	REAL250004960256	0	35	0.0	-68.26	302.55	1.74	-66.52
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960257	0	33	-1.0	-54.84	298.33	-0.11	-54.95
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960257	1	34	0.0	-48.98	301.41	0.23	-48.75
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1F	REAL250004960258	0	33	-1.0	-57.85	292.33	-3.63	-61.48
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1F	REAL250004960259	0	33	-1.0	-57.85	292.33	-3.63	-61.48
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960260	0	36	0.0	-57.74	313.58	1.63	-56.11
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=C1F	REAL250004960261	0	34	-1.0	-53.35	300.68	0.43	-52.92
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1F	REAL250004960261	1	35	0.0	-50.85	304.00	0.71	-50.14
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1F	REAL250004960262	0	33	0.0	-71.80	298.12	-0.26	-72.06
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1F	REAL250004960263	0	30	-1.0	-55.66	279.82	0.01	-55.65
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1F	REAL250004960264	0	35	0.0	-72.19	308.78	0.81	-71.38
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1F	REAL250004960265	0	30	-1.0	-57.19	279.14	0.02	-57.17
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCON)=C1F	REAL250004960266	0	33	-1.0	-55.89	301.39	-0.26	-56.15
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960267	0	33	-1.0	-50.89	300.01	-2.39	-53.28
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=C1F	REAL250004960268	0	33	-1.0	-57.60	295.30	0.75	-56.85
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960269	0	36	0.0	-46.11	305.76	0.57	-45.54
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960270	0	36	0.0	-47.07	305.76	0.57	-46.50
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1F	REAL250004960271	0	29	-1.0	-48.17	272.88	-1.31	-49.48
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960272	0	35	-1.0	-55.16	306.58	0.12	-55.04
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1F	REAL250004960272	1	36	0.0	-49.37	309.65	0.45	-48.92
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1F	REAL250004960273	0	31	0.0	-67.71	280.49	-0.34	-68.05
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1F	REAL250004960274	0	35	0.0	-81.18	307.51	0.84	-80.34
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1F	REAL250004960275	0	35	0.0	-63.42	302.72	1.54	-61.88
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)=CS1	REAL250004960276	0	34	-1.0	-52.57	306.31	-2.47	-55.04
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=CS1	REAL250004960276	1	35	0.0	-49.65	308.60	-1.92	-51.57
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)=CS1	REAL250004960277	0	34	-1.0	-49.29	308.17	-2.45	-51.74
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=CS1	REAL250004960277	1	35	0.0	-50.71	308.29	-1.90	-52.61
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960278	0	35	0.0	-46.87	309.69	-1.78	-48.65
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=CS1	REAL250004960279	0	33	0.0	-43.18	295.29	-1.17	-44.35
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960280	0	35	0.0	-45.70	309.69	-1.77	-47.47
CC1=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=CS1	REAL250004960281	0	31	0.0	-48.89	285.58	-1.77	-50.66
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960282	0	32	-1.0	-51.97	301.83	-2.43	-54.40
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960282	1	33	0.0	-49.98	304.92	-2.09	-52.07
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=CS1	REAL250004960283	0	33	0.0	-60.74	290.83	-1.59	-62.33
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=CS1	REAL250004960284	0	32	0.0	-71.97	287.76	-2.75	-74.72
CC1=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=CS1	REAL250004960285	0	30	0.0	-52.55	282.11	-2.91	-55.46
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=CS1	REAL250004960286	0	32	0.0	-46.05	282.76	-2.73	-48.78
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=CS1	REAL250004960287	0	31	0.0	-82.07	289.90	-2.39	-84.46
CC1=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=CS1	REAL250004960288	0	33	0.0	-48.77	297.05	-1.96	-50.73
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)C1	REAL250004960289	0	33	0.0	-63.14	299.96	-1.23	-64.37
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960290	0	33	0.0	-72.69	300.31	-3.37	-76.06
CC1=NC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=CS1	REAL250004960291	0	33	0.0	-66.00	301.24	-2.11	-68.11
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=CS1	REAL250004960292	0	33	0.0	-75.00	300.13	-2.21	-77.21
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=CS1	REAL250004960293	0	33	0.0	-40.44	290.79	-2.18	-42.62
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=CS1	REAL250004960294	0	30	0.0	-61.17	279.30	-2.80	-63.97
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=CS1	REAL250004960295	0	31	0.0	-47.64	284.42	-1.19	-48.83
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=CS1	REAL250004960296	0	31	0.0	-45.08	281.85	-2.95	-48.03
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=CS1	REAL250004960297	0	31	0.0	-45.33	277.61	-1.45	-46.78
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=CS1	REAL250004960298	0	30	0.0	-44.39	275.07	-2.02	-46.41
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=CS1	REAL250004960299	0	33	0.0	-68.84	293.68	-1.40	-70.24
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)=CS1	REAL250004960300	0	29	-1.0	-57.74	285.88	-1.28	-59.02
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)=CS1	REAL250004960301	0	29	-1.0	-58.34	285.75	-1.27	-59.61
CC1=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CS1	REAL250004960302	0	29	0.0	-69.84	274.09	-3.40	-73.24
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=CS1	REAL250004960303	0	33	0.0	-63.84	293.55	-1.42	-65.26
CC1=NC(S(=O)(=O)[N-]C(=O)C(N)C(C)C)=CS1	REAL250004960304	0	31	-1.0	-49.59	284.30	-3.10	-52.69
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=CS1	REAL250004960304	1	32	0.0	-49.63	285.38	-2.81	-52.44
CC1=NC(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)=CS1	REAL250004960305	0	34	-1.0	-49.25	308.17	-2.42	-51.67
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=CS1	REAL250004960305	1	35	0.0	-48.65	309.25	-2.16	-50.81
CC1=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=CS1	REAL250004960306	0	32	0.0	-75.05	295.59	-2.61	-77.66
CC1=NC(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)=CS1	REAL250004960307	0	29	-1.0	-51.27	285.25	-7.61	-58.88
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960308	0	28	-1.0	-49.04	269.47	-3.72	-52.76
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960308	1	29	0.0	-48.82	270.60	-3.42	-52.24
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)=CS1	REAL250004960309	0	29	-1.0	-54.32	281.08	-0.93	-55.25
CC1=NC(S(=O)(=O)[N-]C(=O)CON)=CS1	REAL250004960310	0	23	-1.0	-53.10	241.37	-3.80	-56.90
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)=CS1	REAL250004960311	0	34	-1.0	-52.67	298.14	-2.33	-55.00
CC1=NC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)=CS1	REAL250004960312	0	32	-1.0	-50.64	290.89	-2.58	-53.22
CC1=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=CS1	REAL250004960312	1	33	0.0	-51.46	293.70	-2.30	-53.76
CC1=NC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=CS1	REAL250004960313	0	35	0.0	-76.94	317.08	-1.83	-78.77
CC1=NC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=CS1	REAL250004960314	0	26	-1.0	-49.94	258.80	-3.66	-53.60
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960315	0	29	0.0	-59.19	274.33	-2.32	-61.51
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=CS1	REAL250004960316	0	31	0.0	-45.59	284.71	-1.27	-46.86
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)=CS1	REAL250004960317	0	32	-1.0	-50.71	294.27	-2.15	-52.86
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=CS1	REAL250004960317	1	33	0.0	-48.52	295.46	-1.89	-50.41
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=CS1	REAL250004960318	0	29	0.0	-46.62	269.73	-3.34	-49.96
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960319	0	34	-1.0	-53.39	304.93	-2.46	-55.85
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960319	1	35	0.0	-48.44	307.28	-2.09	-50.53
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=CS1	REAL250004960320	0	30	0.0	-61.61	275.80	-2.19	-63.80
CC1=NC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=CS1	REAL250004960321	0	30	0.0	-69.63	290.00	-6.33	-75.96
CC1=NC(S(=O)(=O)[N-]C(=O)CNC(=O)CN)=CS1	REAL250004960321	1	29	-1.0	-49.44	286.70	-6.74	-56.18
CC1=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=CS1	REAL250004960322	0	33	0.0	-45.24	306.13	-0.46	-45.70
CC1=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=CS1	REAL250004960323	0	33	0.0	-55.79	306.00	-0.75	-56.54
CC1=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=CS1	REAL250004960324	0	32	0.0	-43.26	291.63	-1.51	-44.77
CC1=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=CS1	REAL250004960325	0	35	0.0	-55.87	313.18	-0.94	-56.81
CC1=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=CS1	REAL250004960326	0	30	0.0	-43.26	284.44	-1.31	-44.57
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=CS1	REAL250004960327	0	33	0.0	-43.13	293.98	-1.19	-44.32
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960328	0	29	0.0	-45.93	269.66	-2.36	-48.29
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=CS1	REAL250004960329	0	31	-1.0	-48.75	285.59	-2.78	-51.53
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=CS1	REAL250004960329	1	32	0.0	-48.53	285.81	-2.81	-51.34
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=CS1	REAL250004960330	0	30	0.0	-46.00	275.91	-2.04	-48.04
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=CS1	REAL250004960331	0	33	0.0	-43.92	293.66	-1.14	-45.06
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=CS1	REAL250004960332	0	31	-1.0	-49.57	284.33	-3.11	-52.68
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=CS1	REAL250004960332	1	32	0.0	-49.63	285.41	-2.83	-52.46
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960333	0	34	-1.0	-52.07	301.62	-2.17	-54.24
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960333	1	35	0.0	-49.39	304.72	-1.85	-51.24
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=CS1	REAL250004960334	0	31	0.0	-73.72	287.37	-1.38	-75.10
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=CS1	REAL250004960335	0	33	0.0	-43.04	294.83	-1.14	-44.18
CC1=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=CS1	REAL250004960336	0	31	0.0	-65.35	285.75	-2.60	-67.95
CC1=NC(S(=O)(=O)[N-]C(=O)C2CNCCO2)=CS1	REAL250004960336	1	30	-1.0	-54.23	282.88	-3.99	-58.22
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960337	0	29	0.0	-45.23	274.46	-2.02	-47.25
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=CS1	REAL250004960338	0	30	0.0	-70.30	278.91	-3.00	-73.30
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960339	0	31	-1.0	-52.20	289.02	-2.99	-55.19
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960339	1	32	0.0	-49.17	292.10	-2.66	-51.83
CC1=NC(S(=O)(=O)[N-]C(=O)C2CSCN2)=CS1	REAL250004960340	0	27	-1.0	-50.24	274.30	-3.39	-53.63
CC1=NC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=CS1	REAL250004960340	1	28	0.0	-44.87	276.53	-2.15	-47.02
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960341	0	32	-1.0	-50.14	303.15	-4.67	-54.81
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960341	1	33	0.0	-51.67	304.28	-4.36	-56.03
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960342	0	29	0.0	-45.78	269.66	-2.37	-48.15
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960343	0	34	-1.0	-49.04	312.47	-2.17	-51.21
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960343	1	35	0.0	-49.18	313.60	-1.88	-51.06
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=CS1	REAL250004960344	0	29	0.0	-65.12	269.98	-3.51	-68.63
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=CS1	REAL250004960345	0	33	0.0	-59.51	294.21	-1.68	-61.19
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=CS1	REAL250004960346	0	29	0.0	-47.75	269.74	-3.35	-51.10
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=CS1	REAL250004960347	0	29	0.0	-46.68	269.74	-3.34	-50.02
CC1=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=CS1	REAL250004960348	0	35	0.0	-45.33	304.84	-2.02	-47.35
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)=CS1	REAL250004960349	0	28	-1.0	-55.12	280.74	-2.20	-57.32
CC1=NC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=CS1	REAL250004960350	0	29	-1.0	-53.66	272.92	-3.12	-56.78
CC1=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=CS1	REAL250004960350	1	30	0.0	-51.41	276.29	-2.85	-54.26
CC1=NC(S(=O)(=O)[N-]C(=O)C2COCCN2)=CS1	REAL250004960351	0	30	-1.0	-50.14	282.15	-4.96	-55.10
CC1=NC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=CS1	REAL250004960351	1	31	0.0	-42.75	285.14	-3.58	-46.33
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=CS1	REAL250004960352	0	33	0.0	-47.01	294.09	-1.41	-48.42
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)=CS1	REAL250004960353	0	30	-1.0	-50.34	282.15	-4.96	-55.30
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=CS1	REAL250004960353	1	31	0.0	-43.73	284.81	-3.55	-47.28
CC1=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=CS1	REAL250004960354	0	30	0.0	-65.49	286.39	-3.72	-69.21
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=CS1	REAL250004960355	0	35	0.0	-65.67	308.54	-2.20	-67.87
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=CS1	REAL250004960356	0	32	0.0	-68.50	292.06	-2.67	-71.17
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=CS1	REAL250004960357	0	32	0.0	-63.31	284.65	-3.02	-66.33
CC1=NC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=CS1	REAL250004960358	0	30	0.0	-58.67	280.90	-2.16	-60.83
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960359	0	28	-1.0	-52.41	267.51	-3.75	-56.16
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960359	1	29	0.0	-48.02	270.60	-3.42	-51.44
CC1=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=CS1	REAL250004960360	0	33	0.0	-44.50	295.49	-1.60	-46.10
COCC(N)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960361	0	29	-1.0	-47.95	282.44	-5.51	-53.46
CC1=NC(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)=CS1	REAL250004960362	0	28	-1.0	-48.01	280.92	-3.29	-51.30
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=CS1	REAL250004960363	0	35	0.0	-72.73	299.03	-2.18	-74.91
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=CS1	REAL250004960364	0	30	0.0	-57.79	277.34	-2.47	-60.26
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960365	0	30	0.0	-64.54	284.97	-3.99	-68.53
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960366	0	28	0.0	-46.99	280.21	-1.53	-48.52
C#CCNCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960366	1	27	-1.0	-51.88	277.23	-2.91	-54.79
CC1=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=CS1	REAL250004960367	0	35	0.0	-44.64	313.74	-0.58	-45.22
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)CCC1	REAL250004960368	0	33	0.0	-49.14	292.27	-1.19	-50.33
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960369	0	32	0.0	-43.89	291.34	-1.54	-45.43
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960370	0	35	0.0	-43.60	312.84	-0.77	-44.37
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=CS1	REAL250004960371	0	33	0.0	-42.03	303.09	-0.82	-42.85
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=CS1	REAL250004960372	0	33	0.0	-67.45	295.42	-1.41	-68.86
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=CS1	REAL250004960373	0	31	0.0	-65.35	285.73	-2.60	-67.95
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)=CS1	REAL250004960373	1	30	-1.0	-54.19	282.87	-3.99	-58.18
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)=CS1	REAL250004960374	0	28	-1.0	-60.16	281.78	-2.31	-62.47
CC1=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=CS1	REAL250004960375	0	33	0.0	-47.06	293.34	-2.29	-49.35
CC1=NC(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)=CS1	REAL250004960376	0	32	-1.0	-48.93	301.59	-2.22	-51.15
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=CS1	REAL250004960376	1	33	0.0	-49.02	302.04	-1.87	-50.89
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)=CS1	REAL250004960377	0	27	-1.0	-58.21	276.49	-4.16	-62.37
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=CS1	REAL250004960378	0	31	0.0	-66.68	285.74	-2.60	-69.28
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)=CS1	REAL250004960378	1	30	-1.0	-54.51	282.55	-3.96	-58.47
CC1=NC(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)=CS1	REAL250004960379	0	32	-1.0	-52.56	295.46	-2.43	-54.99
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=CS1	REAL250004960379	1	33	0.0	-50.28	298.51	-2.09	-52.37
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960380	0	32	0.0	-60.03	291.72	-1.63	-61.66
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960381	0	32	0.0	-44.81	286.91	-1.56	-46.37
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=CS1	REAL250004960382	0	30	0.0	-68.06	278.33	-3.02	-71.08
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=CS1	REAL250004960383	0	32	0.0	-66.56	286.27	-2.90	-69.46
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)=CS1	REAL250004960384	0	28	-1.0	-61.72	281.64	-3.15	-64.87
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960385	0	35	0.0	-70.00	317.33	-0.73	-70.73
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)=CS1	REAL250004960386	0	27	-1.0	-46.38	272.11	-3.54	-49.92
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=CS1	REAL250004960386	1	28	0.0	-43.03	274.64	-2.16	-45.19
CC1=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=CS1	REAL250004960387	0	33	0.0	-47.16	296.28	-1.46	-48.62
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)=CS1	REAL250004960388	0	29	-1.0	-52.61	282.76	-7.59	-60.20
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=CS1	REAL250004960389	0	31	0.0	-40.72	281.85	-4.78	-45.50
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960390	0	33	0.0	-44.29	302.64	-4.22	-48.51
CC1=NC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=CS1	REAL250004960391	0	29	-1.0	-49.87	280.34	-3.02	-52.89
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=CS1	REAL250004960391	1	30	0.0	-48.33	281.29	-2.54	-50.87
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=CS1	REAL250004960392	0	32	0.0	-71.49	291.26	-2.89	-74.38
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960393	0	29	0.0	-45.77	269.66	-2.37	-48.14
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSC(C)=N2)CC1	REAL250004960394	0	30	0.0	-50.79	280.39	-1.43	-52.22
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960395	0	34	-1.0	-52.22	310.51	-2.20	-54.42
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960395	1	35	0.0	-48.37	313.60	-1.88	-50.25
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)=CS1	REAL250004960396	0	28	-1.0	-53.39	281.12	-2.19	-55.58
CC1=NC(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)=CS1	REAL250004960397	0	32	-1.0	-52.31	290.75	-2.08	-54.39
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=CS1	REAL250004960398	0	33	0.0	-71.43	296.12	-2.35	-73.78
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=CS1	REAL250004960399	0	28	0.0	-68.51	269.81	-2.30	-70.81
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=CS1	REAL250004960400	0	31	0.0	-67.31	284.99	-1.37	-68.68
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960401	0	29	-1.0	-51.73	281.78	-3.24	-54.97
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960401	1	30	0.0	-46.33	284.92	-2.90	-49.23
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=CS1	REAL250004960402	0	29	-1.0	-56.49	276.62	-6.93	-63.42
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=CS1	REAL250004960403	0	29	-1.0	-56.49	276.62	-6.93	-63.42
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=CS1	REAL250004960404	0	33	0.0	-63.73	293.53	-1.44	-65.17
CC1=NC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])=CS1	REAL250004960405	0	30	0.0	-77.81	297.12	-2.82	-80.63
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=CS1	REAL250004960406	0	33	0.0	-44.51	295.50	-1.60	-46.11
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=CS1	REAL250004960407	0	33	0.0	-45.95	299.67	-1.80	-47.75
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)=CS1	REAL250004960408	0	34	-1.0	-50.45	299.38	-2.51	-52.96
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=CS1	REAL250004960408	1	35	0.0	-50.03	300.28	-2.24	-52.27
CC1=NC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=CS1	REAL250004960409	0	33	0.0	-70.95	307.34	-4.01	-74.96
CC1=NC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=CS1	REAL250004960410	0	33	0.0	-69.60	303.03	-2.20	-71.80
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=CS1	REAL250004960411	0	33	0.0	-72.36	299.73	-2.29	-74.65
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=CS1	REAL250004960412	0	33	0.0	-55.44	294.37	-2.41	-57.85
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960413	0	35	0.0	-67.42	310.51	-1.86	-69.28
CC1=NC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=CS1	REAL250004960414	0	33	0.0	-67.23	300.99	-1.97	-69.20
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960415	0	32	0.0	-56.93	296.01	-1.47	-58.40
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960416	0	32	-1.0	-51.54	299.94	-4.53	-56.07
CC1=NC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=CS1	REAL250004960417	0	30	-1.0	-50.31	283.43	-2.71	-53.02
CC1=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=CS1	REAL250004960417	1	31	0.0	-52.01	286.56	-2.41	-54.42
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=CS1	REAL250004960418	0	29	0.0	-69.10	280.55	-3.36	-72.46
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960419	0	33	0.0	-56.46	308.81	-0.91	-57.37
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=CS1	REAL250004960420	0	26	-1.0	-53.14	262.28	-3.11	-56.25
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=CS1	REAL250004960421	0	33	0.0	-62.05	296.83	-2.45	-64.50
CC1=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=CS1	REAL250004960422	0	31	0.0	-71.00	291.49	-2.33	-73.33
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=CS1	REAL250004960423	0	26	-1.0	-54.70	261.58	-3.08	-57.78
CC1=NC(S(=O)(=O)[N-]C(=O)CCCON)=CS1	REAL250004960424	0	29	-1.0	-53.00	283.82	-3.36	-56.36
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960425	0	29	-1.0	-49.82	281.93	-5.43	-55.25
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=CS1	REAL250004960426	0	35	0.0	-45.35	304.84	-2.03	-47.38
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=CS1	REAL250004960427	0	35	0.0	-46.65	304.85	-2.03	-48.68
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=CS1	REAL250004960428	0	29	-1.0	-55.08	277.74	-2.35	-57.43
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960429	0	32	0.0	-46.69	288.19	-2.54	-49.23
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960430	0	32	0.0	-45.50	288.19	-2.54	-48.04
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=CS1	REAL250004960431	0	33	0.0	-55.90	295.69	-2.43	-58.33
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=CS1	REAL250004960432	0	25	-1.0	-47.26	254.79	-4.41	-51.67
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960433	0	32	-1.0	-49.91	303.78	-4.46	-54.37
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960434	0	31	-1.0	-48.99	290.96	-2.95	-51.94
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC(C)=N1	REAL250004960434	1	32	0.0	-48.38	292.10	-2.65	-51.03
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])=CS1	REAL250004960435	0	32	0.0	-72.69	295.73	-2.85	-75.54
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=CS1	REAL250004960436	0	33	0.0	-51.46	295.91	-1.96	-53.42
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CS1	REAL250004960437	0	27	0.0	-67.09	262.94	-3.44	-70.53
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=CS1	REAL250004960438	0	33	0.0	-69.48	298.47	-2.51	-71.99
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=CS1	REAL250004960439	0	31	0.0	-79.16	289.95	-2.27	-81.43
CC1=NC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=CS1	REAL250004960440	0	31	0.0	-62.55	285.18	-1.56	-64.11
CC1=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=CS1	REAL250004960441	0	33	0.0	-59.85	296.13	-1.51	-61.36
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960442	0	37	-1.0	-47.19	315.45	-0.17	-47.36
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960442	1	38	0.0	-43.18	318.54	0.16	-43.02
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960443	0	37	-1.0	-43.96	317.46	-0.13	-44.09
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960443	1	38	0.0	-43.19	318.55	0.16	-43.03
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960444	0	38	0.0	-41.24	318.99	0.50	-40.74
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004960445	0	36	0.0	-39.65	304.50	1.09	-38.56
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960446	0	38	0.0	-41.26	318.99	0.50	-40.76
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004960447	0	39	0.0	-37.29	320.92	1.88	-35.41
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004960448	0	37	0.0	-70.23	315.31	0.61	-69.62
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCCC1	REAL250004960449	0	39	0.0	-46.20	317.90	1.73	-44.47
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004960450	0	37	0.0	-45.99	309.08	1.39	-44.60
CN1C=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C(N)=N1	REAL250004960451	0	32	-1.0	-50.94	296.44	-0.12	-51.06
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004960452	0	34	0.0	-46.65	294.56	0.61	-46.04
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004960453	0	37	0.0	-44.91	309.56	1.19	-43.72
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960454	0	35	-1.0	-43.69	313.07	-0.07	-43.76
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960454	1	36	0.0	-44.60	314.20	0.23	-44.37
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004960455	0	39	0.0	-58.02	327.31	1.89	-56.13
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960456	0	36	0.0	-54.85	300.20	0.67	-54.18
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004960457	0	37	0.0	-70.63	309.18	1.74	-68.89
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960458	0	35	0.0	-66.54	297.06	-0.48	-67.02
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004960459	0	39	0.0	-58.62	321.17	1.03	-57.59
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004960460	0	33	0.0	-47.56	291.51	-0.61	-48.17
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960461	0	35	0.0	-59.56	291.76	-0.70	-60.26
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004960462	0	34	0.0	-76.91	299.19	-0.05	-76.96
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004960463	0	36	0.0	-44.35	306.05	0.38	-43.97
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004960464	0	35	-1.0	-48.63	319.17	-0.15	-48.78
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004960464	1	36	0.0	-50.10	322.21	0.19	-49.91
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004960465	0	39	0.0	-66.21	319.88	0.51	-65.70
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCC[NH2+]1	REAL250004960466	0	39	0.0	-43.67	318.56	2.20	-41.47
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004960467	0	36	0.0	-58.39	309.26	1.10	-57.29
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004960468	0	33	0.0	-75.71	304.13	-0.70	-76.41
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004960468	1	32	-1.0	-52.03	300.67	-1.11	-53.14
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960469	0	32	-1.0	-46.78	291.31	-0.63	-47.41
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960470	0	36	0.0	-67.90	309.56	-1.16	-69.06
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004960471	0	36	0.0	-57.77	310.16	0.10	-57.67
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004960472	0	37	0.0	-80.96	320.29	0.67	-80.29
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960473	0	39	0.0	-55.01	324.19	1.57	-53.44
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004960474	0	36	0.0	-69.39	309.42	0.10	-69.29
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004960475	0	36	0.0	-38.42	300.02	0.13	-38.29
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004960476	0	39	0.0	-66.80	323.57	0.55	-66.25
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004960477	0	39	0.0	-45.63	312.70	0.53	-45.10
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004960478	0	39	0.0	-56.66	317.06	0.33	-56.33
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004960479	0	39	0.0	-67.37	324.44	0.62	-66.75
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC[NH2+]1	REAL250004960480	0	39	0.0	-61.51	323.96	1.62	-59.89
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004960481	0	33	0.0	-56.25	288.27	-0.51	-56.76
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004960482	0	34	0.0	-43.03	290.03	0.72	-42.31
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004960483	0	34	0.0	-44.98	291.18	-0.77	-45.75
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004960484	0	39	0.0	-51.92	336.98	2.39	-49.53
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004960485	0	31	-1.0	-50.01	291.27	-4.66	-54.67
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004960485	1	32	0.0	-56.10	294.73	-4.26	-60.36
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004960486	0	34	0.0	-40.80	288.79	0.73	-40.07
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960487	0	39	0.0	-52.70	324.46	1.45	-51.25
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004960488	0	37	0.0	-34.77	300.06	2.14	-32.63
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004960489	0	37	0.0	-57.53	303.43	0.99	-56.54
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004960490	0	37	0.0	-45.22	309.83	1.69	-43.53
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004960491	0	33	0.0	-40.49	284.74	0.34	-40.15
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004960492	0	36	0.0	-63.86	302.98	0.91	-62.95
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004960493	0	32	-1.0	-52.79	295.17	1.04	-51.75
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004960494	0	32	-1.0	-53.45	295.04	1.05	-52.40
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004960495	0	32	0.0	-64.61	283.38	-1.09	-65.70
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004960496	0	36	0.0	-58.67	302.84	0.87	-57.80
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960497	0	34	-1.0	-44.13	293.62	-0.80	-44.93
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960497	1	35	0.0	-43.97	295.10	-0.49	-44.46
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960498	0	37	-1.0	-43.95	317.46	-0.10	-44.05
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960498	1	38	0.0	-43.18	318.55	0.16	-43.02
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004960499	0	35	0.0	-69.88	304.88	-0.30	-70.18
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004960500	0	32	-1.0	-48.46	292.06	-5.27	-53.73
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960501	0	31	-1.0	-46.93	276.81	-1.43	-48.36
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960501	1	32	0.0	-43.36	279.90	-1.10	-44.46
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004960502	0	32	-1.0	-48.91	290.45	1.33	-47.58
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960503	0	37	-1.0	-47.31	307.43	0.00	-47.31
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004960504	0	35	-1.0	-49.26	299.77	-0.22	-49.48
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004960504	1	36	0.0	-49.53	303.79	-0.03	-49.56
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004960505	0	38	0.0	-71.90	326.38	0.48	-71.42
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004960506	0	29	-1.0	-47.17	267.38	-1.31	-48.48
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004960507	0	39	0.0	-62.35	320.63	1.60	-60.75
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960508	0	32	0.0	-54.09	283.63	-0.01	-54.10
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004960509	0	34	0.0	-41.20	294.11	0.96	-40.24
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004960510	0	35	-1.0	-45.66	303.56	0.17	-45.49
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004960510	1	36	0.0	-46.16	305.87	0.46	-45.70
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960511	0	32	0.0	-41.96	279.03	-1.06	-43.02
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960512	0	37	-1.0	-48.20	314.22	-0.15	-48.35
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960512	1	38	0.0	-45.78	316.57	0.23	-45.55
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004960513	0	33	0.0	-53.44	284.13	0.12	-53.32
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004960514	0	33	0.0	-64.93	299.29	-4.03	-68.96
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004960514	1	32	-1.0	-44.95	296.00	-4.43	-49.38
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004960515	0	38	0.0	-61.96	316.37	-1.24	-63.20
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004960516	0	36	0.0	-40.35	315.42	1.84	-38.51
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004960517	0	39	0.0	-58.85	317.07	0.37	-58.48
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004960518	0	36	0.0	-50.66	315.29	1.56	-49.10
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960519	0	35	0.0	-38.46	300.92	0.80	-37.66
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960520	0	38	0.0	-50.71	322.47	1.37	-49.34
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004960521	0	33	0.0	-38.44	293.74	1.00	-37.44
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004960522	0	36	0.0	-39.07	302.94	1.18	-37.89
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960523	0	32	0.0	-40.81	278.95	-0.03	-40.84
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960524	0	34	-1.0	-44.20	293.99	-0.79	-44.99
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960524	1	35	0.0	-43.98	295.11	-0.49	-44.47
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004960525	0	33	0.0	-40.59	284.06	0.33	-40.26
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004960526	0	36	0.0	-39.08	302.94	1.17	-37.91
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960527	0	34	-1.0	-46.86	292.95	-0.49	-47.35
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960527	1	35	0.0	-43.61	296.01	-0.15	-43.76
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960528	0	37	-1.0	-46.88	310.92	0.16	-46.72
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960528	1	38	0.0	-43.73	314.02	0.48	-43.25
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004960529	0	34	0.0	-68.74	296.87	0.95	-67.79
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004960530	0	36	0.0	-38.54	304.49	1.21	-37.33
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004960531	0	34	0.0	-61.76	295.03	-0.40	-62.16
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004960531	1	33	-1.0	-49.71	291.86	-1.76	-51.47
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960532	0	32	0.0	-40.43	283.75	0.29	-40.14
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004960533	0	33	0.0	-64.45	288.25	-0.68	-65.13
CCCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960534	0	34	-1.0	-43.72	300.26	-0.63	-44.35
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960534	1	35	0.0	-43.75	301.39	-0.34	-44.09
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004960535	0	30	-1.0	-42.11	282.55	-1.26	-43.37
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004960535	1	31	0.0	-39.92	285.83	0.15	-39.77
COCCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960536	0	35	-1.0	-48.09	310.48	-2.37	-50.46
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960536	1	36	0.0	-45.96	313.57	-2.04	-48.00
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960537	0	32	0.0	-40.80	278.97	-0.04	-40.84
CCCCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960538	0	37	-1.0	-43.73	321.76	0.15	-43.58
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960538	1	38	0.0	-43.81	322.89	0.44	-43.37
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004960539	0	39	0.0	-49.57	320.57	1.58	-47.99
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960540	0	32	0.0	-59.81	279.29	-1.20	-61.01
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004960541	0	39	0.0	-52.86	316.69	1.26	-51.60
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004960542	0	39	0.0	-43.18	316.67	1.51	-41.67
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004960543	0	36	0.0	-54.53	303.51	0.63	-53.90
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC[NH2+]C1	REAL250004960544	0	39	0.0	-48.72	318.10	1.90	-46.82
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960545	0	32	0.0	-41.95	279.03	-1.06	-43.01
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960546	0	32	0.0	-41.99	279.04	-1.06	-43.05
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004960547	0	39	0.0	-75.20	323.58	0.56	-74.64
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004960548	0	39	0.0	-58.81	317.05	0.37	-58.44
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960549	0	38	0.0	-40.99	314.14	0.24	-40.75
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004960550	0	31	-1.0	-50.38	290.03	0.13	-50.25
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004960551	0	32	-1.0	-45.55	283.67	-0.84	-46.39
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004960551	1	33	0.0	-48.59	285.62	-0.56	-49.15
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004960552	0	33	-1.0	-45.89	291.83	-2.56	-48.45
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004960553	0	36	0.0	-44.55	302.98	1.08	-43.47
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004960554	0	33	-1.0	-45.91	291.83	-2.56	-48.47
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004960555	0	28	-1.0	-50.45	281.47	-0.80	-51.25
CC(F)(F)CCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004960556	0	33	0.0	-60.97	295.68	-1.54	-62.51
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960557	0	38	0.0	-61.20	317.74	0.08	-61.12
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960558	0	35	0.0	-63.03	301.35	-0.36	-63.39
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004960559	0	39	0.0	-37.75	314.88	1.58	-36.17
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960560	0	35	0.0	-40.02	294.24	-0.50	-40.52
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004960561	0	33	0.0	-77.83	303.82	-0.70	-78.53
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004960561	1	32	-1.0	-52.61	300.36	-1.10	-53.71
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004960562	0	37	0.0	-43.15	308.01	1.20	-41.95
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004960563	0	33	0.0	-55.68	290.90	0.16	-55.52
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960564	0	38	0.0	-59.02	315.94	-1.54	-60.56
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960565	0	31	-1.0	-43.63	278.76	-1.41	-45.04
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960565	1	32	0.0	-43.36	279.89	-1.10	-44.46
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004960566	0	36	0.0	-40.04	304.79	0.69	-39.35
COCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960567	0	32	-1.0	-45.04	291.22	-3.11	-48.15
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004960568	0	37	0.0	-58.13	314.92	1.27	-56.86
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004960569	0	31	-1.0	-42.89	290.21	-0.98	-43.87
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960570	0	38	0.0	-67.28	308.33	0.04	-67.24
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004960571	0	37	0.0	-56.84	316.94	1.47	-55.37
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004960572	0	33	0.0	-53.14	286.64	-0.16	-53.30
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960573	0	33	0.0	-60.58	294.31	-1.79	-62.37
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960574	0	31	0.0	-42.34	289.50	0.78	-41.56
C#CCNCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960574	1	30	-1.0	-47.21	286.52	-0.59	-47.80
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960575	0	32	-1.0	-46.68	295.35	0.00	-46.68
CN1N=C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C=C1N	REAL250004960576	0	32	-1.0	-57.18	298.54	-0.52	-57.70
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960577	0	38	0.0	-39.74	323.04	1.72	-38.02
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CCC1	REAL250004960578	0	36	0.0	-45.98	301.51	1.16	-44.82
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960579	0	35	0.0	-39.10	300.64	0.79	-38.31
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960580	0	38	0.0	-38.76	322.12	1.57	-37.19
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960581	0	36	0.0	-37.10	310.62	1.52	-35.58
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960582	0	39	0.0	-55.61	319.33	1.47	-54.14
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004960583	0	36	0.0	-62.90	304.39	0.91	-61.99
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004960584	0	34	0.0	-61.82	295.03	-0.40	-62.22
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004960584	1	33	-1.0	-49.82	291.85	-1.76	-51.58
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004960585	0	31	-1.0	-54.82	291.07	0.02	-54.80
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004960586	0	36	0.0	-42.70	302.63	-0.01	-42.71
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004960587	0	35	-1.0	-43.76	310.88	0.09	-43.67
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004960587	1	36	0.0	-43.58	311.33	0.45	-43.13
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004960588	0	39	0.0	-64.25	326.82	1.68	-62.57
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004960589	0	30	-1.0	-53.10	285.79	-1.85	-54.95
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960590	0	38	-1.0	-43.59	334.57	0.71	-42.88
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960590	1	39	0.0	-44.36	335.70	1.01	-43.35
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004960591	0	34	0.0	-61.80	295.03	-0.40	-62.20
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004960591	1	33	-1.0	-49.81	291.85	-1.76	-51.57
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004960592	0	39	0.0	-51.39	316.61	1.36	-50.03
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004960593	0	35	-1.0	-47.34	304.75	-0.11	-47.45
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004960593	1	36	0.0	-44.47	307.80	0.24	-44.23
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960594	0	35	0.0	-54.88	301.02	0.67	-54.21
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960595	0	35	0.0	-40.44	297.76	0.64	-39.80
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004960596	0	33	0.0	-64.43	288.25	-0.68	-65.11
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004960597	0	39	0.0	-45.96	315.72	1.68	-44.28
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960598	0	35	0.0	-60.94	295.56	-0.57	-61.51
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004960599	0	31	-1.0	-56.38	290.93	-0.84	-57.22
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004960600	0	39	0.0	-67.50	314.28	1.36	-66.14
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004960601	0	39	0.0	-39.78	324.27	1.70	-38.08
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004960602	0	39	0.0	-53.64	313.98	1.44	-52.20
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960603	0	38	0.0	-64.82	326.62	1.57	-63.25
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004960604	0	39	0.0	-54.46	319.67	0.40	-54.06
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004960605	0	30	-1.0	-41.43	281.35	-1.22	-42.65
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004960605	1	31	0.0	-38.91	286.05	0.18	-38.73
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960606	0	36	0.0	-42.50	299.89	0.96	-41.54
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004960607	0	32	-1.0	-46.85	294.55	-5.30	-52.15
CC1CCC(N)(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004960608	0	38	-1.0	-46.56	320.49	0.40	-46.16
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004960608	1	39	0.0	-49.50	323.65	0.64	-48.86
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004960609	0	34	0.0	-38.67	291.14	-2.50	-41.17
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004960610	0	34	-1.0	-47.39	299.46	-2.06	-49.45
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004960610	1	35	0.0	-42.97	291.10	-0.48	-43.45
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960611	0	36	0.0	-39.86	311.93	-1.94	-41.80
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004960612	0	37	0.0	-57.02	311.72	1.65	-55.37
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004960613	0	32	-1.0	-47.66	284.27	-0.49	-48.15
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004960613	1	33	0.0	-43.71	290.59	-0.21	-43.92
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960614	0	38	-1.0	-48.91	315.86	0.26	-48.65
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960614	1	39	0.0	-50.20	317.96	0.57	-49.63
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960615	0	39	0.0	-57.56	319.44	1.08	-56.48
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960616	0	35	0.0	-66.30	300.55	-0.58	-66.88
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004960617	0	39	0.0	-57.69	327.42	1.82	-55.87
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960618	0	32	0.0	-40.81	278.95	-0.04	-40.85
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)CC1	REAL250004960619	0	33	0.0	-46.98	291.86	0.45	-46.53
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960620	0	37	-1.0	-43.75	321.76	0.15	-43.60
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960620	1	38	0.0	-43.79	322.89	0.44	-43.35
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004960621	0	31	-1.0	-48.82	290.41	0.15	-48.67
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004960622	0	35	-1.0	-44.53	307.17	-0.38	-44.91
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004960623	0	35	0.0	-44.10	301.38	-1.26	-45.36
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004960623	1	34	-1.0	-47.00	297.85	-2.45	-49.45
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004960624	0	36	0.0	-67.34	305.35	-0.08	-67.42
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004960625	0	31	0.0	-63.80	279.09	0.05	-63.75
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004960626	0	34	0.0	-62.93	294.29	0.94	-61.99
C=CCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960627	0	32	-1.0	-46.78	290.05	-0.90	-47.68
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960627	1	33	0.0	-41.10	294.21	-0.58	-41.68
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960628	0	32	-1.0	-45.78	286.01	-4.36	-50.14
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960629	0	32	-1.0	-45.78	286.01	-4.36	-50.14
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004960630	0	36	0.0	-58.72	302.84	0.89	-57.83
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004960631	0	33	0.0	-51.80	300.23	-0.81	-52.61
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004960631	1	32	-1.0	-52.08	296.77	-1.21	-53.29
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004960632	0	39	0.0	-59.03	323.68	1.49	-57.54
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960633	0	39	0.0	-42.00	313.12	1.63	-40.37
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1	REAL250004960634	0	39	0.0	-59.00	323.68	1.50	-57.50
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004960635	0	33	0.0	-72.82	306.41	-0.51	-73.33
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004960636	0	36	0.0	-40.02	304.78	0.69	-39.33
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004960637	0	36	0.0	-40.12	305.28	0.67	-39.45
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C[NH2+]1	REAL250004960638	0	39	0.0	-41.75	317.78	1.71	-40.04
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004960639	0	33	0.0	-49.42	298.60	-0.87	-50.29
CC1CCC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)[NH2+]C1	REAL250004960640	0	39	0.0	-38.66	324.26	1.68	-36.98
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960641	0	37	-1.0	-48.43	306.98	-0.33	-48.76
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960641	1	38	0.0	-45.93	309.44	0.07	-45.86
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC(C)(F)F)[NH2+]C1	REAL250004960642	0	39	0.0	-43.85	316.74	1.46	-42.39
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004960643	0	36	0.0	-65.82	316.64	-1.70	-67.52
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004960644	0	37	0.0	-42.16	312.85	1.74	-40.42
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004960645	0	32	-1.0	-52.46	298.30	-0.95	-53.41
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960646	0	36	0.0	-64.86	312.32	0.11	-64.75
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004960647	0	39	0.0	-71.13	331.22	0.88	-70.25
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004960648	0	36	0.0	-68.14	309.02	0.03	-68.11
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004960649	0	36	0.0	-51.55	304.21	-0.15	-51.70
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CCC(C)(F)F)[NH2+]1	REAL250004960650	0	39	0.0	-36.67	323.95	1.87	-34.80
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960651	0	38	0.0	-61.87	319.80	0.45	-61.42
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004960652	0	36	0.0	-62.03	310.28	0.35	-61.68
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960653	0	35	0.0	-51.76	305.31	0.84	-50.92
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004960654	0	39	0.0	-66.80	323.57	0.55	-66.25
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960655	0	35	-1.0	-46.19	309.23	-2.22	-48.41
CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C1CC[NH2+]C1	REAL250004960656	0	39	0.0	-64.03	323.42	1.36	-62.67
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004960657	0	39	0.0	-39.80	325.36	1.41	-38.39
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004960658	0	39	0.0	-39.74	325.36	1.42	-38.32
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004960659	0	33	-1.0	-45.87	292.42	-0.36	-46.23
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004960659	1	34	0.0	-47.95	295.84	-0.10	-48.05
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004960660	0	32	0.0	-65.00	289.85	-1.05	-66.05
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004960661	0	38	-1.0	-48.26	316.22	0.56	-47.70
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004960661	1	39	0.0	-45.02	322.87	0.97	-44.05
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)=N1	REAL250004960662	0	32	-1.0	-56.19	296.34	-1.13	-57.32
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004960663	0	39	0.0	-65.21	323.89	0.41	-64.80
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004960664	0	39	0.0	-40.64	325.25	1.36	-39.28
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960665	0	36	0.0	-51.40	318.11	1.40	-50.00
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004960666	0	39	0.0	-64.56	320.62	1.58	-62.98
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004960667	0	39	0.0	-66.79	323.57	0.55	-66.24
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960668	0	29	-1.0	-48.48	271.57	-0.90	-49.38
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004960669	0	31	-1.0	-51.68	294.85	-1.87	-53.55
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004960669	1	32	0.0	-81.59	298.32	-1.46	-83.05
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004960670	0	36	0.0	-58.85	305.73	-0.17	-59.02
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004960671	0	34	0.0	-66.24	300.50	0.05	-66.19
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960672	0	29	-1.0	-48.49	271.57	-0.90	-49.39
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CCCON	REAL250004960673	0	32	-1.0	-48.12	293.11	-1.06	-49.18
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004960674	0	33	0.0	-67.49	302.57	-2.57	-70.06
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004960674	1	33	0.0	-83.90	302.47	-2.57	-86.47
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004960674	1	32	-1.0	-46.07	299.10	-2.98	-49.05
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004960675	0	39	0.0	-37.26	320.92	1.88	-35.38
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960676	0	32	-1.0	-43.01	291.73	-3.18	-46.19
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960677	0	38	0.0	-40.97	314.14	0.25	-40.72
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960678	0	38	0.0	-39.69	311.64	0.34	-39.35
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004960679	0	39	0.0	-37.22	320.91	1.88	-35.34
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004960680	0	37	0.0	-45.36	316.51	1.12	-44.24
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004960681	0	39	0.0	-64.59	320.63	1.59	-63.00
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004960682	0	32	-1.0	-50.19	287.03	-0.15	-50.34
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004960683	0	37	0.0	-64.27	313.79	1.41	-62.86
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960684	0	35	0.0	-41.03	297.48	-0.26	-41.29
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960685	0	35	0.0	-41.05	297.49	-0.26	-41.31
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004960686	0	36	0.0	-57.73	303.72	-0.03	-57.76
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004960687	0	35	0.0	-72.78	306.45	-2.27	-75.05
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004960688	0	28	-1.0	-40.81	264.62	-2.09	-42.90
CCOCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960689	0	35	-1.0	-45.20	313.07	-2.14	-47.34
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960690	0	34	-1.0	-43.74	300.26	-0.63	-44.37
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960690	1	35	0.0	-43.78	301.39	-0.34	-44.12
CC(F)(F)CCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004960691	0	39	0.0	-53.40	319.00	1.21	-52.19
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCC(C)(F)F	REAL250004960692	0	35	0.0	-66.23	301.48	-0.48	-66.71
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004960693	0	36	0.0	-45.92	305.20	0.35	-45.57
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004960694	0	30	0.0	-61.53	272.23	-1.13	-62.66
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004960695	0	37	0.0	-56.31	310.96	0.20	-56.11
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004960696	0	37	0.0	-69.60	310.01	1.27	-68.33
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004960697	0	37	0.0	-67.36	309.11	1.61	-65.75
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004960698	0	36	0.0	-65.87	306.81	-0.17	-66.04
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004960699	0	37	0.0	-67.90	317.23	0.73	-67.17
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004960700	0	39	0.0	-52.73	320.19	1.24	-51.49
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004960701	0	39	0.0	-63.66	325.00	0.46	-63.20
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004960702	0	37	0.0	-51.04	310.23	1.23	-49.81
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004960703	0	37	0.0	-54.20	314.82	1.30	-52.90
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004960704	0	34	0.0	-74.06	299.25	0.07	-73.99
CC(F)(F)CCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004960705	0	34	0.0	-56.88	294.46	0.75	-56.13
CC(F)(F)CCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004960706	0	37	0.0	-40.09	306.81	1.39	-38.70
CC1CC(C(=O)[N-]S(=O)(=O)CCC(C)(F)F)C[NH2+]1	REAL250004960707	0	36	0.0	-55.90	305.44	0.83	-55.07
CC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004960708	0	36	-1.0	-50.97	312.16	-1.74	-52.71
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004960708	1	37	0.0	-49.31	315.47	-1.42	-50.73
CN1C=C(S(=O)(=O)[N-]C(=O)CON)C(C2CCC2)=N1	REAL250004960709	0	34	-1.0	-52.28	304.69	-0.98	-53.26
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004960710	0	37	0.0	-46.32	316.10	-0.06	-46.38
CN1C=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C(C2CCC2)=N1	REAL250004960711	0	37	-1.0	-49.28	321.75	-0.82	-50.10
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004960712	0	36	-1.0	-47.68	312.10	-1.74	-49.42
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004960712	1	37	0.0	-49.25	316.12	-1.44	-50.69
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004960713	0	36	-1.0	-51.00	312.11	-1.74	-52.74
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C1CCC1	REAL250004960713	1	37	0.0	-49.08	315.03	-1.36	-50.44
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(C2CCC2)=N1	REAL250004960714	0	38	0.0	-66.06	326.21	-0.64	-66.70
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960715	0	42	0.0	-55.70	330.30	1.23	-54.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004960716	0	41	0.0	-45.24	323.77	-0.45	-45.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004960717	0	43	0.0	-42.55	332.48	1.95	-40.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004960718	0	38	0.0	-74.58	301.28	1.02	-73.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004960719	0	37	0.0	-38.29	297.62	1.70	-36.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004960720	0	35	0.0	-73.69	292.22	0.43	-73.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(N)CC2CCC1CC2	REAL250004960721	0	40	-1.0	-54.17	310.04	0.97	-53.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004960721	1	41	0.0	-51.14	312.69	1.31	-49.83
C[NH2+]C1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCCC1	REAL250004960722	0	37	0.0	-48.18	294.59	1.62	-46.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1F	REAL250004960723	0	33	-1.0	-53.08	296.49	0.72	-52.36
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004960724	0	35	0.0	-48.63	285.56	1.21	-47.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004960725	0	30	-1.0	-54.01	273.14	-0.30	-54.31
COCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC[NH2+]C1	REAL250004960726	0	41	0.0	-49.57	323.77	0.74	-48.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004960727	0	35	0.0	-47.50	286.30	1.03	-46.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004960728	0	38	0.0	-67.09	303.28	1.94	-65.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004960729	0	41	0.0	-78.19	329.57	1.68	-76.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CC1=NC=CS1	REAL250004960730	0	32	-1.0	-49.89	298.93	-1.42	-51.31
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960731	0	39	0.0	-42.41	317.19	1.11	-41.30
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960732	0	39	0.0	-47.98	329.66	0.37	-47.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004960733	0	31	0.0	-83.35	289.22	0.11	-83.24
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960734	0	39	0.0	-42.18	317.19	1.11	-41.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004960735	0	38	0.0	-63.97	314.97	1.54	-62.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004960736	0	37	0.0	-60.47	304.02	1.73	-58.74
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CCC[NH2+]C1	REAL250004960737	0	43	0.0	-70.54	332.26	2.51	-68.03
CC(CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CC[NH2+]CC1	REAL250004960738	0	43	0.0	-72.93	332.45	2.56	-70.37
CC([NH3+])C1=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CS1	REAL250004960739	0	33	0.0	-82.63	303.47	-1.43	-84.06
CC(N)C1=NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CS1	REAL250004960739	1	32	-1.0	-57.42	300.21	-1.74	-59.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004960740	0	35	0.0	-40.55	297.26	1.46	-39.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004960741	0	41	0.0	-66.89	302.17	1.71	-65.18
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004960742	0	35	0.0	-74.13	285.89	1.56	-72.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)C1CCCCCC1	REAL250004960743	0	42	-1.0	-46.66	323.81	1.81	-44.85
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004960743	1	43	0.0	-45.30	324.96	2.05	-43.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CNC2=CC=CC=C21	REAL250004960744	0	37	-1.0	-48.70	316.31	2.59	-46.11
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960745	0	39	0.0	-67.43	304.15	0.17	-67.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004960746	0	40	0.0	-41.95	304.59	0.80	-41.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004960747	0	37	0.0	-84.35	313.80	1.15	-83.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2CCNCC2=N1	REAL250004960747	1	36	-1.0	-57.99	310.81	-0.22	-58.21
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004960748	0	37	0.0	-59.35	296.76	0.90	-58.45
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960749	0	36	-1.0	-47.96	323.79	0.04	-47.92
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960749	1	37	0.0	-38.72	324.52	0.37	-38.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004960750	0	36	-1.0	-49.42	312.25	2.35	-47.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004960751	0	38	0.0	-92.72	320.97	2.17	-90.55
COCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC[NH2+]CC1	REAL250004960752	0	41	0.0	-56.88	324.04	0.66	-56.22
COCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC[NH2+]C1	REAL250004960753	0	38	0.0	-56.06	311.94	0.02	-56.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004960754	0	36	-1.0	-50.69	319.31	0.49	-50.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004960754	1	37	0.0	-56.60	320.46	0.78	-55.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004960755	0	34	-1.0	-46.54	293.93	-2.42	-48.96
CC(C)C(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C(C)[NH3+]	REAL250004960756	0	39	0.0	-43.13	300.48	0.98	-42.15
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960757	0	42	0.0	-64.18	315.47	1.00	-63.18
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004960758	0	33	-1.0	-51.17	295.88	-0.33	-51.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004960758	1	34	0.0	-51.25	298.95	0.02	-51.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004960759	0	37	0.0	-66.46	298.54	0.22	-66.24
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004960760	0	38	0.0	-52.01	306.61	2.00	-50.01
CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC[NH2+]1	REAL250004960761	0	37	0.0	-48.01	295.96	1.79	-46.22
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960762	0	40	0.0	-47.90	331.98	3.50	-44.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004960763	0	31	0.0	-78.58	280.84	-0.88	-79.46
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004960763	1	30	-1.0	-54.05	277.38	-1.29	-55.34
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004960764	0	38	0.0	-67.79	321.09	-0.11	-67.90
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004960764	1	38	0.0	-85.46	321.97	-0.02	-85.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004960765	0	30	-1.0	-49.53	268.00	-0.81	-50.34
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004960766	0	37	0.0	-76.83	326.29	0.89	-75.94
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960767	0	34	0.0	-70.31	285.87	-1.25	-71.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004960768	0	35	0.0	-84.65	297.00	0.50	-84.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004960769	0	37	-1.0	-51.94	305.53	0.90	-51.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004960769	1	38	0.0	-49.27	308.62	1.17	-48.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004960770	0	36	0.0	-83.13	308.44	2.14	-80.99
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960771	0	42	0.0	-49.84	322.88	0.92	-48.92
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960772	0	37	0.0	-57.51	297.65	1.36	-56.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004960773	0	41	0.0	-74.10	331.57	2.88	-71.22
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004960774	0	34	0.0	-51.53	283.85	0.67	-50.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004960775	0	35	0.0	-56.21	293.29	-1.93	-58.14
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960776	0	36	-1.0	-48.08	310.05	-1.57	-49.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004960777	0	37	0.0	-69.02	300.29	0.37	-68.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004960778	0	37	0.0	-46.63	289.42	0.37	-46.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004960779	0	37	0.0	-58.29	293.77	0.16	-58.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004960780	0	40	0.0	-46.14	306.56	0.90	-45.24
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004960781	0	37	0.0	-69.26	301.06	0.46	-68.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004960782	0	37	0.0	-64.27	300.68	1.43	-62.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004960783	0	33	-1.0	-52.42	290.07	1.33	-51.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004960784	0	36	0.0	-60.09	291.64	1.46	-58.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004960785	0	38	0.0	-38.23	313.14	2.31	-35.92
COC1=CC=CC(NCC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004960786	0	37	-1.0	-49.08	321.53	1.18	-47.90
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)N1CCNCC1=O	REAL250004960787	0	37	-1.0	-60.86	308.07	-0.60	-61.46
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)N1C=C(N)C=N1	REAL250004960788	0	36	-1.0	-50.37	312.54	-0.17	-50.54
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)N1C=CC(N)=N1	REAL250004960789	0	36	-1.0	-53.23	313.23	0.92	-52.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004960790	0	39	0.0	-48.05	302.70	0.07	-47.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004960791	0	38	0.0	-47.63	305.92	1.41	-46.22
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CNCCS1(=O)=O	REAL250004960792	0	33	-1.0	-63.26	294.77	-3.72	-66.98
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004960793	0	38	0.0	-44.57	312.87	-0.11	-44.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004960794	0	35	0.0	-64.04	287.50	-0.66	-64.70
CC1=CC=CC2=C1CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)N2	REAL250004960795	0	37	-1.0	-51.76	318.09	2.77	-48.99
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004960796	0	38	0.0	-72.93	314.50	2.08	-70.85
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004960797	0	36	0.0	-62.77	295.79	-0.72	-63.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004960798	0	38	0.0	-57.23	298.23	-0.54	-57.77
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960799	0	30	-1.0	-44.95	285.47	-0.52	-45.47
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)OC(C[NH3+])=C1	REAL250004960800	0	34	0.0	-81.58	298.43	-0.23	-81.81
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)OC(CN)=C1	REAL250004960800	1	33	-1.0	-53.97	294.96	-0.64	-54.61
COCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C[NH2+]CCO1	REAL250004960801	0	39	0.0	-49.76	318.30	-1.45	-51.21
COCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CNCCO1	REAL250004960801	1	38	-1.0	-55.19	317.42	-2.59	-57.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004960802	0	34	0.0	-46.77	292.68	-0.80	-47.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004960803	0	37	0.0	-53.73	313.70	2.22	-51.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004960804	0	38	0.0	-59.80	311.44	1.99	-57.81
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCOCC1	REAL250004960805	0	41	0.0	-42.61	306.59	0.36	-42.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004960806	0	29	-1.0	-56.73	267.99	-4.84	-61.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004960806	1	30	0.0	-57.06	271.45	-4.44	-61.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004960807	0	31	0.0	-59.38	276.44	-0.57	-59.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004960808	0	38	0.0	-58.53	301.79	1.65	-56.88
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960809	0	38	0.0	-61.22	317.12	1.99	-59.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004960810	0	40	0.0	-69.88	308.37	1.26	-68.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=C(N)C=NN1C	REAL250004960811	0	36	-1.0	-48.62	316.17	-0.13	-48.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004960812	0	37	0.0	-54.53	301.18	1.27	-53.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004960813	0	37	0.0	-90.72	322.90	-0.35	-91.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004960814	0	39	0.0	-58.81	321.05	1.71	-57.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004960815	0	35	0.0	-72.12	287.88	1.54	-70.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004960816	0	38	0.0	-84.59	320.30	-0.48	-85.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004960817	0	35	0.0	-60.03	280.15	0.84	-59.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004960818	0	35	0.0	-47.77	286.53	1.57	-46.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004960819	0	33	0.0	-87.44	305.36	-1.34	-88.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004960820	0	30	-1.0	-56.04	271.87	0.86	-55.18
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004960821	0	30	-1.0	-56.63	271.75	0.87	-55.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004960822	0	34	0.0	-88.15	297.60	1.03	-87.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004960823	0	36	-1.0	-50.33	312.92	1.39	-48.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004960824	0	30	-1.0	-51.52	266.55	1.15	-50.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004960825	0	37	-1.0	-51.30	315.48	1.75	-49.55
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004960825	1	38	0.0	-40.21	317.75	3.11	-37.10
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960826	0	39	0.0	-41.61	313.22	1.73	-39.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004960827	0	33	-1.0	-49.08	291.50	0.63	-48.45
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004960828	0	40	0.0	-43.12	333.55	2.56	-40.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004960829	0	39	0.0	-76.85	324.59	1.08	-75.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004960830	0	37	0.0	-40.99	312.33	1.82	-39.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004960831	0	34	0.0	-78.07	297.60	1.02	-77.05
CC1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1N	REAL250004960832	0	33	-1.0	-56.54	289.64	1.63	-54.91
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=C1N	REAL250004960833	0	33	-1.0	-57.67	289.52	1.64	-56.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004960834	0	33	-1.0	-51.88	294.26	1.45	-50.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004960835	0	33	-1.0	-51.98	294.26	1.44	-50.54
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004960836	0	37	0.0	-64.51	297.35	1.44	-63.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004960837	0	34	-1.0	-57.20	296.75	2.19	-55.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004960838	0	38	0.0	-64.82	307.86	2.01	-62.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004960839	0	36	0.0	-64.08	293.08	-1.41	-65.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004960840	0	37	0.0	-78.32	300.29	0.40	-77.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004960841	0	33	-1.0	-47.19	292.06	1.89	-45.30
COC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC[NH2+]CC1	REAL250004960842	0	38	0.0	-53.21	298.59	-0.50	-53.71
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960843	0	33	-1.0	-50.67	298.26	-0.38	-51.05
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960843	1	34	0.0	-47.99	301.34	-0.05	-48.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004960844	0	33	-1.0	-51.62	291.52	0.63	-50.99
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960845	0	33	-1.0	-47.17	300.20	-0.35	-47.52
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960845	1	34	0.0	-48.18	301.34	-0.05	-48.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004960846	0	40	0.0	-69.12	319.62	2.14	-66.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004960847	0	37	-1.0	-52.46	310.15	1.99	-50.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004960847	1	38	0.0	-43.15	311.81	3.67	-39.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004960848	0	36	-1.0	-47.34	315.25	1.42	-45.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004960849	0	40	0.0	-72.03	319.78	2.17	-69.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004960850	0	38	0.0	-70.96	313.93	1.08	-69.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004960851	0	28	-1.0	-46.41	258.14	-1.47	-47.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004960851	1	29	0.0	-42.82	261.28	-0.01	-42.83
COCCC(N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960852	0	33	-1.0	-47.31	289.14	-2.52	-49.83
COCCC([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960852	1	34	0.0	-47.35	290.28	-2.22	-49.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004960853	0	33	-1.0	-51.61	291.51	0.64	-50.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004960854	0	37	0.0	-51.18	297.27	1.41	-49.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004960855	0	37	0.0	-51.43	310.74	2.21	-49.22
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004960856	0	37	0.0	-55.03	293.41	1.11	-53.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004960857	0	37	0.0	-44.50	293.36	1.33	-43.17
CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC[NH2+]C1	REAL250004960858	0	37	0.0	-55.70	293.72	1.78	-53.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1Cl	REAL250004960859	0	30	-1.0	-55.13	284.39	1.33	-53.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004960860	0	40	0.0	-66.25	334.65	2.53	-63.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004960861	0	30	-1.0	-50.05	277.31	0.96	-49.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004960862	0	37	0.0	-78.32	300.28	0.38	-77.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004960863	0	37	0.0	-60.82	293.76	0.19	-60.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004960864	0	29	-1.0	-52.98	266.74	-0.05	-53.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004960865	0	35	0.0	-40.68	288.71	-0.70	-41.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004960865	1	34	-1.0	-51.79	288.14	-1.79	-53.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004960866	0	26	-1.0	-53.32	258.18	-0.98	-54.30
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004960867	0	29	-1.0	-55.52	280.38	-2.49	-58.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004960867	1	30	0.0	-82.03	283.84	-2.09	-84.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004960868	0	29	-1.0	-48.10	276.22	-0.78	-48.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004960869	0	37	-1.0	-53.40	315.81	1.73	-51.67
COC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960870	0	37	-1.0	-55.03	319.32	0.04	-54.99
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H](N)CCS(C)(=O)=O	REAL250004960871	0	35	-1.0	-58.38	319.11	-4.03	-62.41
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004960872	0	40	0.0	-43.33	333.57	2.55	-40.78
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC(N)=N1	REAL250004960873	0	29	-1.0	-52.89	275.24	-0.41	-53.30
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960874	0	37	0.0	-43.68	318.93	0.79	-42.89
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1Cl	REAL250004960875	0	30	-1.0	-55.74	284.26	1.34	-54.40
C=CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC[NH2+]1	REAL250004960876	0	38	0.0	-47.78	310.98	2.22	-45.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004960877	0	43	0.0	-51.91	319.78	1.44	-50.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004960878	0	34	-1.0	-60.24	294.92	-1.90	-62.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004960879	0	37	0.0	-39.20	291.67	1.40	-37.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004960880	0	31	-1.0	-58.12	280.51	-0.75	-58.87
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004960881	0	37	-1.0	-57.03	309.19	2.90	-54.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004960882	0	31	0.0	-81.32	280.54	-0.87	-82.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004960882	1	30	-1.0	-55.43	277.06	-1.28	-56.71
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004960883	0	38	0.0	-61.01	311.81	3.31	-57.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004960884	0	35	0.0	-46.63	286.39	0.91	-45.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004960885	0	31	0.0	-58.20	267.02	-0.07	-58.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004960886	0	36	0.0	-61.60	292.64	-1.72	-63.32
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004960887	0	38	0.0	-42.80	317.04	0.48	-42.32
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960888	0	40	0.0	-63.35	330.44	-1.66	-65.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004960889	0	40	0.0	-43.30	333.58	2.55	-40.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004960890	0	30	-1.0	-46.36	273.48	1.25	-45.11
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C([NH3+])C1=CC=CC=C1	REAL250004960891	0	40	0.0	-38.80	329.12	2.30	-36.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004960892	0	38	0.0	-80.45	317.74	3.08	-77.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004960893	0	38	0.0	-72.38	312.14	3.02	-69.36
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CC1CCCCC1	REAL250004960894	0	42	-1.0	-46.85	335.84	1.60	-45.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004960894	1	43	0.0	-44.82	336.89	1.88	-42.94
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960895	0	36	-1.0	-50.14	303.46	1.77	-48.37
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004960896	0	36	-1.0	-49.60	312.89	1.31	-48.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004960897	0	35	0.0	-59.94	291.19	1.15	-58.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004960898	0	29	-1.0	-44.37	267.82	-1.32	-45.69
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004960899	0	35	0.0	-56.74	291.71	1.27	-55.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CN=C(N)S1	REAL250004960900	0	32	-1.0	-49.85	300.61	0.56	-49.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004960901	0	34	0.0	-67.37	289.05	0.95	-66.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004960902	0	38	0.0	-46.64	305.37	3.03	-43.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004960903	0	32	0.0	-70.17	287.94	-1.76	-71.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004960903	1	31	-1.0	-47.21	284.47	-2.17	-49.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004960904	0	30	-1.0	-49.37	272.06	-0.17	-49.54
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004960905	0	30	-1.0	-60.02	275.25	-0.69	-60.71
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960906	0	33	-1.0	-54.70	287.87	1.48	-53.22
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960907	0	42	0.0	-39.60	325.98	2.44	-37.16
CNC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CN(C)N=C1	REAL250004960908	0	36	-1.0	-56.60	318.66	-0.76	-57.36
C[NH2+]C(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1=CN(C)N=C1	REAL250004960908	1	37	0.0	-44.62	318.11	0.45	-44.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004960909	0	38	0.0	-62.01	311.47	-0.32	-62.33
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960910	0	38	-1.0	-50.12	310.38	0.32	-49.80
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960910	1	39	0.0	-44.57	313.85	0.66	-43.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250004960911	0	34	-1.0	-51.70	305.85	-1.48	-53.18
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004960912	0	29	-1.0	-55.67	279.14	-2.45	-58.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004960913	0	35	0.0	-70.33	291.61	-0.01	-70.34
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004960914	0	37	0.0	-43.26	289.83	1.45	-41.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004960915	0	33	0.0	-86.08	297.15	-2.57	-88.65
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004960916	0	29	-1.0	-57.77	267.79	-0.16	-57.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004960917	0	38	0.0	-39.32	319.31	2.96	-36.36
COC1=CC=CC(C(N)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004960918	0	37	-1.0	-50.04	321.00	-0.09	-50.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004960919	0	35	0.0	-46.12	285.73	-0.81	-46.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004960919	1	34	-1.0	-47.56	282.66	-2.17	-49.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004960920	0	34	-1.0	-52.69	296.21	1.87	-50.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004960921	0	37	0.0	-67.98	303.52	1.40	-66.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004960922	0	35	0.0	-82.95	300.69	2.31	-80.64
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004960923	0	28	-1.0	-55.74	262.49	-2.03	-57.77
C=CCCCC(N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960924	0	36	-1.0	-46.30	311.27	0.54	-45.76
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960924	1	37	0.0	-44.90	312.41	0.83	-44.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004960925	0	39	0.0	-40.80	304.26	0.55	-40.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004960926	0	37	0.0	-55.61	294.46	1.18	-54.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004960927	0	33	-1.0	-50.14	290.88	1.56	-48.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004960928	0	41	0.0	-75.03	335.33	1.78	-73.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004960929	0	34	-1.0	-57.45	296.76	2.17	-55.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004960930	0	37	0.0	-48.73	292.44	1.50	-47.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004960931	0	29	-1.0	-59.17	267.65	-1.02	-60.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004960932	0	34	0.0	-43.90	289.06	1.06	-42.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004960933	0	37	0.0	-70.65	290.92	1.20	-69.45
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004960934	0	37	0.0	-45.03	293.46	1.28	-43.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004960935	0	37	0.0	-57.66	289.64	1.38	-56.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004960936	0	33	0.0	-69.54	292.93	-0.81	-70.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004960936	1	32	-1.0	-50.45	289.47	-1.21	-51.66
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004960937	0	36	0.0	-85.64	318.65	-1.81	-87.45
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004960938	0	37	0.0	-86.81	315.30	1.76	-85.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004960939	0	34	-1.0	-56.03	294.71	2.12	-53.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004960940	0	32	-1.0	-57.84	287.73	-0.16	-58.00
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004960941	0	33	-1.0	-56.14	291.78	1.79	-54.35
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960942	0	38	-1.0	-50.00	314.08	0.45	-49.55
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960942	1	39	0.0	-45.37	317.16	0.79	-44.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004960943	0	37	0.0	-56.21	296.27	0.26	-55.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004960944	0	38	0.0	-39.51	296.29	1.83	-37.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004960945	0	39	0.0	-40.54	304.25	0.57	-39.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004960946	0	40	0.0	-40.26	321.51	2.01	-38.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004960947	0	28	-1.0	-47.86	260.19	-1.38	-49.24
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004960947	1	29	0.0	-42.96	261.28	-0.01	-42.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004960948	0	41	0.0	-58.72	324.66	2.81	-55.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004960949	0	36	-1.0	-49.44	297.19	0.23	-49.21
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004960949	1	37	0.0	-51.86	299.00	0.39	-51.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004960950	0	39	-1.0	-49.63	307.69	0.91	-48.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004960950	1	40	0.0	-50.88	309.05	1.12	-49.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004960951	0	35	-1.0	-47.67	292.66	0.11	-47.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004960952	0	34	-1.0	-48.87	285.68	-2.06	-50.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004960952	1	35	0.0	-46.87	289.22	-1.71	-48.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004960953	0	35	0.0	-46.23	306.49	1.61	-44.62
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960954	0	39	0.0	-41.82	308.85	0.71	-41.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004960955	0	40	0.0	-58.88	319.85	2.42	-56.46
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004960956	0	37	0.0	-90.63	319.11	1.81	-88.82
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960957	0	35	-1.0	-50.71	310.93	-0.77	-51.48
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960957	1	36	0.0	-54.79	312.07	-0.47	-55.26
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960958	0	32	-1.0	-46.46	289.05	-1.54	-48.00
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004960959	0	40	0.0	-64.51	319.41	1.22	-63.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004960960	0	34	-1.0	-54.96	296.47	-0.05	-55.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004960961	0	32	-1.0	-51.23	267.50	-1.45	-52.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004960961	1	33	0.0	-42.67	266.67	-0.59	-43.26
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960962	0	34	0.0	-40.89	288.65	-2.12	-43.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004960963	0	35	0.0	-58.22	287.91	1.44	-56.78
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960964	0	36	0.0	-44.11	307.35	-0.39	-44.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004960965	0	36	-1.0	-51.85	292.58	0.09	-51.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004960965	1	37	0.0	-50.91	294.09	0.68	-50.23
CC1=NSC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1N	REAL250004960966	0	29	-1.0	-49.63	273.54	-0.76	-50.39
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004960967	0	37	0.0	-59.83	296.08	0.89	-58.94
COC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=C1	REAL250004960968	0	37	-1.0	-51.24	321.00	-0.07	-51.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004960969	0	33	0.0	-43.74	288.42	-2.36	-46.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004960969	1	32	-1.0	-46.88	284.95	-2.75	-49.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004960970	0	40	0.0	-61.90	304.67	1.45	-60.45
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004960971	0	38	0.0	-78.57	319.13	-0.46	-79.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004960972	0	33	0.0	-77.05	292.62	-0.79	-77.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004960973	0	37	0.0	-71.98	319.98	-1.64	-73.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCCN2)=N1	REAL250004960973	1	36	-1.0	-54.57	317.68	-2.91	-57.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004960974	0	29	-1.0	-42.46	272.18	-1.02	-43.48
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC(CN)=N1	REAL250004960975	0	32	-1.0	-51.48	297.83	-1.68	-53.16
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)SC(C[NH3+])=N1	REAL250004960975	1	33	0.0	-78.64	301.29	-1.27	-79.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004960976	0	38	0.0	-52.41	306.03	-0.70	-53.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004960977	0	40	0.0	-58.73	319.84	2.42	-56.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004960978	0	39	-1.0	-49.73	315.63	0.66	-49.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004960978	1	40	0.0	-51.95	318.08	0.90	-51.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004960979	0	34	-1.0	-53.23	295.90	0.63	-52.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004960980	0	36	0.0	-73.94	303.87	-1.53	-75.47
COC1CC(N)(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004960981	0	34	-1.0	-46.34	292.30	-2.05	-48.39
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004960981	1	35	0.0	-55.48	295.75	-1.76	-57.24
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004960982	0	40	0.0	-59.38	307.47	0.85	-58.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004960983	0	40	0.0	-72.68	316.77	2.02	-70.66
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004960984	0	40	0.0	-57.61	315.07	1.18	-56.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004960985	0	34	0.0	-56.66	292.13	0.75	-55.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004960986	0	35	0.0	-76.40	292.37	-0.90	-77.30
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004960987	0	35	0.0	-75.94	297.97	1.28	-74.66
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004960987	1	34	-1.0	-61.91	294.85	-0.07	-61.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004960988	0	35	-1.0	-50.23	308.50	0.05	-50.18
CC1=CC=CN=C1CC(N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004960989	0	38	-1.0	-50.41	327.18	0.02	-50.39
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CCC1=CC=NC=C1	REAL250004960990	0	38	-1.0	-51.70	329.81	0.41	-51.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004960991	0	38	0.0	-61.53	305.47	1.52	-60.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004960992	0	37	0.0	-59.82	304.43	1.67	-58.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004960993	0	41	0.0	-67.69	320.47	-0.84	-68.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004960994	0	41	0.0	-82.72	334.59	0.72	-82.00
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004960995	0	35	-1.0	-46.26	310.20	-0.35	-46.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004960996	0	29	-1.0	-51.64	267.12	-0.03	-51.67
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CC1CC=CCC1	REAL250004960997	0	40	-1.0	-46.71	328.13	1.54	-45.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004960997	1	41	0.0	-47.46	328.31	2.06	-45.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004960998	0	38	0.0	-63.75	310.68	-1.32	-65.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004960999	0	40	0.0	-58.22	318.65	1.92	-56.30
CC1=NC=C2C(=N1)CNC2C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961000	0	35	-1.0	-51.86	308.87	-1.21	-53.07
C[NH2+]C1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC(OC)C1	REAL250004961001	0	38	0.0	-40.13	309.32	0.34	-39.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(N)CCOCC1(C)C	REAL250004961002	0	40	-1.0	-51.72	310.27	-0.87	-52.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004961002	1	41	0.0	-48.81	308.58	-0.61	-49.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004961003	0	34	-1.0	-51.18	286.36	-3.84	-55.02
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004961003	1	35	0.0	-50.61	289.58	-3.57	-54.18
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004961004	0	40	0.0	-39.04	313.95	2.10	-36.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004961005	0	33	0.0	-46.33	278.08	-1.43	-47.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004961005	1	32	-1.0	-48.94	275.22	-2.62	-51.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004961006	0	41	0.0	-63.13	316.35	2.39	-60.74
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961007	0	40	0.0	-46.93	333.30	3.69	-43.24
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H](N)CC1CCCCC1	REAL250004961008	0	42	-1.0	-46.89	335.79	1.59	-45.30
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004961008	1	43	0.0	-44.81	336.88	1.89	-42.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CCC1=CC=CC=N1	REAL250004961009	0	38	-1.0	-55.58	329.12	0.41	-55.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004961010	0	32	-1.0	-48.47	291.20	0.12	-48.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H](N)CCC1=CC=CC=C1	REAL250004961011	0	39	-1.0	-47.91	336.87	2.21	-45.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H](N)CCC1=CC=CC=C1	REAL250004961012	0	39	-1.0	-47.91	336.87	2.21	-45.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004961013	0	35	0.0	-66.89	297.01	-0.70	-67.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004961013	1	34	-1.0	-56.88	293.77	-2.04	-58.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004961014	0	38	0.0	-67.21	298.62	0.58	-66.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004961015	0	43	0.0	-44.48	337.61	1.99	-42.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004961016	0	31	0.0	-46.35	282.57	-0.02	-46.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CC1CCCCO1	REAL250004961017	0	40	-1.0	-51.48	327.66	-0.45	-51.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004961017	1	41	0.0	-39.12	329.04	0.39	-38.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004961018	0	35	0.0	-70.14	297.17	0.38	-69.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004961019	0	38	0.0	-60.91	310.17	1.95	-58.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004961020	0	38	0.0	-45.38	297.01	1.64	-43.74
CC1=C(C(N)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=NN1C	REAL250004961021	0	36	-1.0	-53.42	310.79	-0.77	-54.19
CCN1N=CC(N)=C1C=CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961022	0	37	-1.0	-51.16	328.34	0.56	-50.60
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961023	0	38	0.0	-59.33	304.43	0.50	-58.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004961024	0	31	0.0	-52.95	276.93	-0.99	-53.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004961024	1	30	-1.0	-55.11	273.48	-1.39	-56.50
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004961025	0	41	0.0	-39.63	328.19	2.70	-36.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004961026	0	38	0.0	-40.46	303.75	1.94	-38.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004961027	0	43	0.0	-40.92	329.56	2.06	-38.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004961028	0	37	0.0	-48.12	294.19	1.25	-46.87
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004961029	0	40	0.0	-74.46	310.94	0.84	-73.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004961030	0	38	0.0	-38.91	313.07	2.29	-36.62
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961031	0	31	-1.0	-47.54	278.33	0.95	-46.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004961032	0	33	-1.0	-47.86	294.73	-0.12	-47.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004961032	1	34	0.0	-50.07	298.36	0.18	-49.89
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004961033	0	34	-1.0	-48.72	292.14	-2.08	-50.80
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004961033	1	35	0.0	-48.79	295.28	-1.80	-50.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004961034	0	41	0.0	-64.67	324.34	2.32	-62.35
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961035	0	36	-1.0	-52.94	315.46	-1.07	-54.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004961036	0	37	-1.0	-48.33	305.79	-1.37	-49.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004961036	1	38	0.0	-49.50	310.47	-1.00	-50.50
COC(=O)[C@@]1(N)C[C@H](C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004961037	0	36	-1.0	-51.49	313.84	-0.56	-52.05
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004961037	1	37	0.0	-63.44	316.91	-0.31	-63.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004961038	0	37	0.0	-43.28	289.85	1.46	-41.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004961039	0	35	0.0	-39.65	294.73	0.25	-39.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004961040	0	37	0.0	-61.82	300.39	1.33	-60.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004961041	0	31	0.0	-75.35	283.12	-0.68	-76.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004961042	0	34	0.0	-40.91	287.72	1.12	-39.79
C=C(F)C1(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C[NH2+]C1	REAL250004961043	0	35	0.0	-60.17	294.33	0.66	-59.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004961044	0	38	0.0	-86.68	317.75	3.08	-83.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004961045	0	40	0.0	-61.55	315.23	1.70	-59.85
C=CC1(CC(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC[NH2+]CC1	REAL250004961046	0	41	0.0	-67.60	314.36	1.90	-65.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004961047	0	41	0.0	-42.15	322.47	2.34	-39.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004961048	0	37	0.0	-43.08	294.47	1.53	-41.55
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004961049	0	33	0.0	-46.06	300.09	1.24	-44.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CNCCC(F)(F)F	REAL250004961049	1	32	-1.0	-46.62	297.09	-0.11	-46.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004961050	0	41	0.0	-43.52	321.63	2.35	-41.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004961051	0	41	0.0	-39.58	324.35	2.64	-36.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004961052	0	31	0.0	-50.25	275.31	-1.05	-51.30
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004961053	0	41	0.0	-64.64	334.51	2.80	-61.84
COC1NC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC1F	REAL250004961054	0	37	-1.0	-53.15	315.07	-1.80	-54.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)C1CC2CCC1C2	REAL250004961055	0	40	-1.0	-47.91	312.00	1.68	-46.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004961055	1	41	0.0	-46.56	317.58	1.85	-44.71
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004961056	0	37	0.0	-39.68	300.49	1.59	-38.09
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961057	0	33	0.0	-52.66	292.80	-1.08	-53.74
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961057	1	32	-1.0	-47.54	289.53	-1.42	-48.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004961058	0	38	0.0	-44.26	308.34	1.88	-42.38
CC1=CC(C)=CC(C(N)C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004961059	0	39	-1.0	-50.28	334.33	1.96	-48.32
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004961060	0	34	0.0	-46.58	284.95	0.55	-46.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1NCCC2=C1C=NN2C	REAL250004961061	0	37	-1.0	-56.26	316.17	-0.66	-56.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004961062	0	37	0.0	-45.40	293.45	1.28	-44.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004961063	0	41	0.0	-54.39	315.92	2.16	-52.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004961064	0	33	-1.0	-46.82	290.96	-0.19	-47.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004961064	1	34	0.0	-57.13	294.27	0.11	-57.02
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004961065	0	34	0.0	-68.25	293.34	-1.87	-70.12
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961066	0	39	0.0	-48.19	329.66	0.37	-47.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004961067	0	35	0.0	-43.85	289.61	1.56	-42.29
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004961068	0	39	0.0	-73.20	323.78	2.72	-70.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004961069	0	40	0.0	-82.73	318.57	1.14	-81.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004961070	0	38	0.0	-78.72	317.92	1.83	-76.89
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004961071	0	39	-1.0	-49.01	300.76	1.39	-47.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004961071	1	40	0.0	-49.31	295.22	1.05	-48.26
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004961072	0	43	0.0	-53.60	325.47	2.23	-51.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004961073	0	37	0.0	-53.35	323.17	0.23	-53.12
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004961074	0	38	0.0	-45.82	296.47	1.78	-44.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004961075	0	30	-1.0	-55.41	274.99	-1.12	-56.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004961076	0	35	0.0	-69.05	297.08	0.39	-68.66
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CS1	REAL250004961077	0	33	-1.0	-49.31	303.54	0.49	-48.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004961078	0	37	0.0	-73.57	307.96	0.71	-72.86
C#CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CC[NH2+]CC1	REAL250004961079	0	39	0.0	-56.42	315.09	2.63	-53.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)CN1	REAL250004961080	0	33	-1.0	-53.27	296.30	-4.35	-57.62
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1NCCC2=NN(C)C=C21	REAL250004961081	0	37	-1.0	-51.83	317.02	-0.57	-52.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)ON	REAL250004961082	0	37	-1.0	-49.40	328.82	2.70	-46.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C2NCCOC2=C1	REAL250004961083	0	35	-1.0	-59.57	305.52	1.08	-58.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004961084	0	39	0.0	-76.43	321.86	-0.88	-77.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C(N)C=C(Cl)S1	REAL250004961085	0	27	-1.0	-48.90	275.03	0.57	-48.33
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961086	0	32	-1.0	-44.84	286.55	-1.46	-46.30
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961086	1	33	0.0	-39.00	289.75	-1.13	-40.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004961087	0	41	0.0	-59.88	329.11	2.69	-57.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2N1	REAL250004961088	0	34	-1.0	-53.75	305.26	0.59	-53.16
CC(C1=CC=CC=C1)C(N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961089	0	39	-1.0	-47.11	328.64	2.13	-44.98
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004961090	0	38	0.0	-54.42	315.58	1.14	-53.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004961091	0	37	0.0	-38.09	300.67	1.70	-36.39
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004961092	0	38	0.0	-43.08	296.03	1.51	-41.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004961093	0	38	0.0	-68.72	303.21	2.02	-66.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004961094	0	37	-1.0	-53.67	305.97	-1.14	-54.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004961095	0	38	0.0	-35.60	303.07	2.25	-33.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004961096	0	40	0.0	-62.15	331.93	2.26	-59.89
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004961097	0	37	-1.0	-53.72	299.92	0.68	-53.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004961097	1	38	0.0	-50.68	299.49	0.93	-49.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004961098	0	37	0.0	-78.45	319.98	1.62	-76.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004961099	0	37	0.0	-69.02	300.29	0.37	-68.65
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961100	0	33	-1.0	-52.61	283.99	-2.43	-55.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CC1=CN(C)N=C1	REAL250004961101	0	36	-1.0	-49.57	318.61	-0.83	-50.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004961102	0	41	0.0	-73.02	326.61	1.32	-71.70
CC(C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C)C1CC[NH2+]C1	REAL250004961103	0	37	0.0	-55.86	298.15	1.11	-54.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004961104	0	37	0.0	-42.27	301.93	1.16	-41.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004961105	0	37	0.0	-41.13	302.07	1.25	-39.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004961106	0	35	0.0	-48.46	288.86	-1.48	-49.94
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004961107	0	42	0.0	-74.46	336.83	3.08	-71.38
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004961108	0	34	0.0	-71.07	293.77	0.47	-70.60
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004961108	1	33	-1.0	-55.69	290.72	-0.89	-56.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004961109	0	40	0.0	-58.49	317.50	1.67	-56.82
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961110	0	39	0.0	-56.90	309.29	1.06	-55.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004961111	0	40	0.0	-41.12	311.82	1.98	-39.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004961112	0	41	0.0	-41.05	324.73	2.61	-38.44
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004961113	0	36	-1.0	-47.32	296.99	0.47	-46.85
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004961113	1	37	0.0	-45.49	296.00	0.65	-44.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004961114	0	38	0.0	-60.65	309.18	1.61	-59.04
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004961115	0	39	-1.0	-50.54	321.71	0.81	-49.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004961115	1	40	0.0	-46.07	324.85	1.10	-44.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)C1CC2(CCC2)C1	REAL250004961116	0	40	-1.0	-47.47	330.61	1.56	-45.91
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004961116	1	41	0.0	-46.24	333.43	1.87	-44.37
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004961117	0	41	0.0	-87.38	321.81	1.37	-86.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCNC2C1C2(F)F	REAL250004961118	0	34	-1.0	-57.12	294.22	0.31	-56.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004961119	0	29	-1.0	-46.81	269.48	-1.42	-48.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004961120	0	41	0.0	-56.98	330.02	1.51	-55.47
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004961121	0	37	0.0	-48.78	298.18	1.17	-47.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004961122	0	41	0.0	-84.16	320.25	1.09	-83.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004961123	0	30	-1.0	-59.08	273.05	-1.31	-60.39
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004961124	0	38	0.0	-44.34	300.27	2.12	-42.22
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004961125	0	37	0.0	-64.81	300.22	0.25	-64.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004961126	0	39	0.0	-71.53	307.93	2.40	-69.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004961127	0	37	-1.0	-49.53	314.92	2.89	-46.64
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961128	0	39	-1.0	-47.41	331.27	-0.80	-48.21
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961128	1	40	0.0	-47.43	332.41	-0.50	-47.93
CCOCCC(N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961129	0	36	-1.0	-47.39	310.99	-1.55	-48.94
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961129	1	37	0.0	-47.38	312.13	-1.25	-48.63
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004961130	0	37	0.0	-42.14	302.00	1.18	-40.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CC1CCOCC1	REAL250004961131	0	40	-1.0	-50.57	324.91	-0.84	-51.41
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004961131	1	41	0.0	-47.77	328.01	-0.50	-48.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004961132	0	34	0.0	-58.51	294.07	-4.17	-62.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1(N)CS(=O)(=O)C1	REAL250004961132	1	33	-1.0	-50.58	295.80	-4.44	-55.02
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004961133	0	35	0.0	-68.09	292.88	-1.88	-69.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004961134	0	37	0.0	-66.99	297.33	1.42	-65.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004961135	0	38	-1.0	-46.55	308.37	0.67	-45.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004961135	1	39	0.0	-42.47	306.39	0.70	-41.77
COC1=CC=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961136	0	38	0.0	-88.56	324.91	1.42	-87.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004961137	0	33	-1.0	-47.62	288.59	-0.46	-48.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004961138	0	34	0.0	-43.21	291.10	1.13	-42.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004961138	1	33	-1.0	-47.56	288.47	-0.24	-47.80
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004961139	0	41	0.0	-54.25	314.62	1.14	-53.11
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004961140	0	37	0.0	-69.10	300.28	0.37	-68.73
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004961141	0	38	0.0	-76.34	309.63	-0.36	-76.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004961142	0	41	0.0	-61.62	318.55	1.94	-59.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004961143	0	33	-1.0	-49.83	293.05	-1.85	-51.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1C[NH2+]CC2	REAL250004961144	0	38	0.0	-72.41	319.29	0.58	-71.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004961145	0	38	0.0	-79.76	328.90	1.41	-78.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004961146	0	37	0.0	-63.54	301.41	1.44	-62.10
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004961147	0	40	0.0	-78.23	309.91	0.82	-77.41
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004961148	0	38	0.0	-72.44	317.56	-0.81	-73.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCNC2=CC=CC=C21	REAL250004961149	0	37	-1.0	-52.98	308.46	3.29	-49.69
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961150	0	36	-1.0	-52.22	303.93	1.02	-51.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NC=C(N)C=C1Cl	REAL250004961151	0	29	-1.0	-58.27	280.18	-0.55	-58.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004961152	0	33	0.0	-83.98	293.53	-0.88	-84.86
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004961153	0	38	0.0	-56.19	312.04	2.98	-53.21
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=C1	REAL250004961154	0	40	0.0	-51.58	332.18	2.87	-48.71
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004961155	0	41	0.0	-56.57	293.01	1.61	-54.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004961156	0	39	0.0	-37.85	314.97	0.34	-37.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004961157	0	29	-1.0	-54.46	271.56	-2.05	-56.51
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004961157	1	30	0.0	-84.02	275.02	-1.64	-85.66
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@@H]2CC[C@@H](C2)C1	REAL250004961158	0	40	-1.0	-48.99	305.94	2.10	-46.89
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004961158	1	41	0.0	-45.96	310.48	1.68	-44.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004961159	0	40	0.0	-53.18	318.53	0.64	-52.54
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004961160	0	38	0.0	-57.34	302.90	2.20	-55.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2=CC=C(N)C=C2)CC1	REAL250004961161	0	37	-1.0	-53.63	315.37	3.28	-50.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004961162	0	38	0.0	-81.37	305.29	-0.59	-81.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004961163	0	38	0.0	-43.49	292.22	1.08	-42.41
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004961164	0	41	0.0	-75.64	324.41	2.45	-73.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004961165	0	38	0.0	-60.30	315.00	0.52	-59.78
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004961166	0	38	0.0	-43.58	313.04	2.20	-41.38
CSC(C)C(N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961167	0	33	-1.0	-48.13	290.52	-0.60	-48.73
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CC1=CSC=C1	REAL250004961168	0	33	-1.0	-49.16	303.13	0.34	-48.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(N)CC2CCC(C2)C1	REAL250004961169	0	40	-1.0	-48.93	305.87	2.12	-46.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004961169	1	41	0.0	-52.40	299.77	1.08	-51.32
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004961170	0	34	-1.0	-46.84	293.66	-0.51	-47.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004961170	1	35	0.0	-55.61	295.45	0.64	-54.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1F	REAL250004961171	0	30	-1.0	-53.01	280.90	1.04	-51.97
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C=N1	REAL250004961172	0	37	0.0	-69.93	318.10	0.03	-69.90
CC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC(C)=C1C[NH3+]	REAL250004961173	0	40	0.0	-90.53	331.54	2.04	-88.49
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004961174	0	38	0.0	-64.10	312.01	-0.30	-64.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004961175	0	38	0.0	-73.33	313.27	-1.15	-74.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004961176	0	40	0.0	-70.91	330.46	2.27	-68.64
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961177	0	39	0.0	-43.57	312.68	0.68	-42.89
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004961178	0	35	0.0	-48.17	286.03	-0.06	-48.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004961178	1	34	-1.0	-52.13	283.99	-1.30	-53.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004961179	0	31	0.0	-69.86	279.28	-2.75	-72.61
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004961179	1	31	0.0	-86.53	279.18	-2.75	-89.28
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004961179	1	30	-1.0	-48.27	275.82	-3.16	-51.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004961180	0	37	0.0	-38.55	297.65	1.71	-36.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004961181	0	38	0.0	-69.72	303.26	1.58	-68.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004961182	0	37	0.0	-38.55	297.64	1.70	-36.85
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004961183	0	35	0.0	-48.09	293.16	0.92	-47.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004961184	0	29	-1.0	-49.87	278.45	-1.57	-51.44
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961185	0	39	0.0	-42.40	312.84	0.84	-41.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004961186	0	37	0.0	-51.01	297.30	1.42	-49.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004961187	0	41	0.0	-57.68	318.31	2.62	-55.06
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)CCC(F)(F)F	REAL250004961188	0	32	-1.0	-45.51	295.10	-0.42	-45.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004961188	1	33	0.0	-50.78	296.23	-0.13	-50.91
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=C(CN)S1	REAL250004961189	0	32	-1.0	-55.29	297.42	-1.73	-57.02
CC1=C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)N=C(C[NH3+])S1	REAL250004961189	1	33	0.0	-80.98	300.88	-1.33	-82.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004961190	0	35	0.0	-63.08	291.83	1.13	-61.95
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004961191	0	38	0.0	-54.87	311.21	1.60	-53.27
CCC1(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)CCC[NH2+]C1	REAL250004961192	0	40	0.0	-43.47	305.54	2.54	-40.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004961193	0	38	0.0	-46.72	307.67	2.28	-44.44
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004961194	0	35	0.0	-44.52	280.63	-1.94	-46.46
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004961195	0	40	0.0	-57.94	311.89	1.54	-56.40
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004961196	0	37	-1.0	-50.76	303.58	1.08	-49.68
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004961196	1	38	0.0	-46.88	305.59	1.12	-45.76
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004961197	0	34	-1.0	-41.99	283.56	1.15	-40.84
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004961197	1	35	0.0	-44.12	286.68	1.42	-42.70
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2N1	REAL250004961198	0	37	-1.0	-50.87	316.41	2.73	-48.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004961199	0	33	0.0	-75.06	283.16	-2.44	-77.50
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961200	0	33	-1.0	-47.82	298.90	-0.27	-48.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004961201	0	30	-1.0	-59.87	275.48	0.95	-58.92
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004961202	0	38	0.0	-74.72	308.77	1.75	-72.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004961203	0	41	0.0	-57.99	316.47	2.56	-55.43
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004961204	0	33	0.0	-64.84	304.05	-1.18	-66.02
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1=CSC(CN)=N1	REAL250004961204	1	32	-1.0	-54.19	300.56	-1.58	-55.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004961205	0	29	-1.0	-50.99	280.83	-2.26	-53.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004961205	1	30	0.0	-79.12	284.30	-1.85	-80.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004961206	0	34	0.0	-70.15	297.07	-0.90	-71.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004961206	1	33	-1.0	-49.89	293.61	-1.30	-51.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004961207	0	43	0.0	-68.84	325.28	1.75	-67.09
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004961208	0	42	0.0	-51.84	326.13	0.95	-50.89
CCOCC(N)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961209	0	33	-1.0	-45.82	290.30	-2.38	-48.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004961210	0	33	-1.0	-53.50	295.12	-1.07	-54.57
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004961210	1	33	-1.0	-47.84	295.26	-1.12	-48.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004961211	0	41	0.0	-72.51	335.35	1.80	-70.71
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H](N)CCS(C)(=O)=O	REAL250004961212	0	35	-1.0	-58.21	319.11	-4.04	-62.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004961213	0	41	0.0	-75.26	324.09	2.45	-72.81
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004961214	0	37	0.0	-55.30	295.69	1.03	-54.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004961215	0	41	0.0	-69.17	331.43	2.84	-66.33
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961216	0	33	0.0	-59.60	281.81	-0.71	-60.31
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004961217	0	33	0.0	-87.27	296.53	-0.87	-88.14
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004961218	0	36	0.0	-42.53	307.26	0.01	-42.52
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004961219	0	35	0.0	-58.11	287.63	0.04	-58.07
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCC2=NN1C	REAL250004961220	0	38	0.0	-59.23	315.30	1.15	-58.08
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004961221	0	35	0.0	-72.62	286.94	1.13	-71.49
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004961222	0	35	0.0	-70.06	293.30	-1.90	-71.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004961223	0	38	0.0	-60.73	305.78	-1.28	-62.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004961224	0	38	0.0	-74.14	301.22	0.99	-73.15
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004961225	0	35	0.0	-70.20	285.82	1.43	-68.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004961226	0	38	0.0	-56.84	304.78	1.68	-55.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004961227	0	35	0.0	-70.80	296.05	0.57	-70.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004961228	0	43	0.0	-64.56	324.50	2.21	-62.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004961229	0	38	0.0	-94.15	315.60	2.14	-92.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004961230	0	36	0.0	-54.87	291.42	-0.96	-55.83
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004961231	0	37	-1.0	-49.58	316.43	2.93	-46.65
COC1=CC(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)=CC=C1C[NH3+]	REAL250004961232	0	38	0.0	-82.14	325.65	0.37	-81.77
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004961233	0	38	0.0	-64.88	306.75	0.72	-64.16
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004961234	0	37	0.0	-62.46	303.07	1.49	-60.97
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004961235	0	38	0.0	-52.96	314.26	1.30	-51.66
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CNCC2=NC=CN2C1	REAL250004961235	1	37	-1.0	-46.70	311.59	0.14	-46.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004961236	0	31	-1.0	-54.65	280.05	-1.17	-55.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004961236	1	32	0.0	-71.36	283.55	0.35	-71.01
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004961237	0	38	0.0	-48.58	288.89	1.70	-46.88
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004961238	0	37	0.0	-58.58	297.60	0.99	-57.59
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004961239	0	38	0.0	-60.16	308.19	0.63	-59.53
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004961239	1	37	-1.0	-53.17	305.47	-0.58	-53.75
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004961240	0	37	0.0	-65.57	304.80	0.32	-65.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004961241	0	35	0.0	-54.28	286.95	1.03	-53.25
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004961242	0	38	0.0	-37.19	288.03	2.26	-34.93
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004961243	0	35	0.0	-56.42	291.06	1.19	-55.23
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004961244	0	37	0.0	-54.14	307.57	1.13	-53.01
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)[C@@H]1C[C@H]1C	REAL250004961245	0	40	0.0	-62.89	315.95	1.62	-61.27
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004961246	0	34	0.0	-78.92	290.41	-0.11	-79.03
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004961247	0	34	0.0	-70.30	291.72	-0.05	-70.35
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004961248	0	39	0.0	-60.24	317.22	1.19	-59.05
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CNC2(CCC2)CO1	REAL250004961248	1	38	-1.0	-53.14	313.32	0.01	-53.13
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004961249	0	34	0.0	-38.05	294.60	1.09	-36.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004961250	0	37	0.0	-42.05	308.67	-1.15	-43.20
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004961251	0	38	0.0	-53.00	301.86	0.81	-52.19
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H]1C1=CC=CC=C1	REAL250004961252	0	37	-1.0	-49.66	316.29	1.94	-47.72
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004961253	0	37	-1.0	-48.53	303.26	-1.43	-49.96
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004961253	1	38	0.0	-49.45	304.36	-1.13	-50.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004961254	0	42	0.0	-81.56	334.94	-1.26	-82.82
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004961255	0	30	-1.0	-50.70	269.27	-0.88	-51.58
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004961256	0	34	-1.0	-47.80	284.90	-1.76	-49.56
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004961256	1	35	0.0	-39.77	288.11	-0.44	-40.21
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004961257	0	39	0.0	-78.46	318.59	-0.96	-79.42
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004961258	0	35	0.0	-41.67	283.58	1.23	-40.44
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004961259	0	38	0.0	-44.44	305.24	-0.31	-44.75
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)[C@@H]2C[C@H]2C)C1	REAL250004961260	0	38	0.0	-41.85	316.78	0.06	-41.79
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004961261	0	37	-1.0	-47.52	307.13	1.04	-46.48
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004961261	1	38	0.0	-46.61	310.68	1.44	-45.17
C[C@@H]1C[C@H]1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004961262	0	34	0.0	-82.42	302.15	-1.07	-83.49
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961263	0	30	0.0	-67.11	285.32	-0.82	-67.93
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)CC1	REAL250004961264	0	28	0.0	-48.32	279.81	-0.98	-49.30
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961265	0	30	0.0	-41.55	283.70	-0.89	-42.44
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961266	0	28	0.0	-56.84	276.53	-0.83	-57.67
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1CCC[NH2+]1	REAL250004961267	0	28	0.0	-41.04	272.33	-0.05	-41.09
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961268	0	27	0.0	-65.00	271.64	-1.47	-66.47
CC(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961269	0	23	-1.0	-47.26	246.10	-2.55	-49.81
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961269	1	24	0.0	-45.48	249.74	-2.29	-47.77
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961270	0	29	-1.0	-47.64	281.21	-0.87	-48.51
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961270	1	30	0.0	-44.51	282.95	-0.87	-45.38
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961271	0	30	0.0	-70.45	293.14	-0.68	-71.13
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961272	0	26	-1.0	-44.47	267.05	-1.78	-46.25
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961272	1	27	0.0	-43.77	268.19	-1.48	-45.25
NOCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961273	0	21	-1.0	-48.80	238.92	-1.85	-50.65
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961274	0	24	0.0	-42.31	250.36	-0.93	-43.24
NC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)CC1	REAL250004961275	0	24	-1.0	-45.95	256.08	-1.69	-47.64
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961276	0	27	0.0	-54.49	271.92	-0.39	-54.88
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961277	0	27	0.0	-42.73	267.29	-1.40	-44.13
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1CC[NH2+]C1	REAL250004961278	0	28	0.0	-54.00	272.39	-0.23	-54.23
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961279	0	30	0.0	-38.98	289.21	0.43	-38.55
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961280	0	28	0.0	-38.75	282.03	0.63	-38.12
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961281	0	23	-1.0	-47.45	246.39	-2.61	-50.06
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961281	1	24	0.0	-45.33	249.35	-2.23	-47.56
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961282	0	27	0.0	-41.38	267.25	-0.43	-41.81
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961283	0	29	-1.0	-47.36	279.79	-0.91	-48.27
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961283	1	30	0.0	-44.74	283.39	-0.87	-45.61
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)[C@@H]1CCC[NH2+]1	REAL250004961284	0	28	0.0	-41.97	273.48	-0.10	-42.07
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961285	0	23	-1.0	-47.25	246.14	-2.55	-49.80
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961285	1	24	0.0	-45.24	249.35	-2.23	-47.47
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961286	0	29	-1.0	-48.50	279.94	-1.20	-49.70
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961286	1	30	0.0	-44.14	284.33	-0.55	-44.69
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961287	0	27	0.0	-40.78	272.01	-0.08	-40.86
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)C1	REAL250004961288	0	28	0.0	-65.02	276.47	-1.05	-66.07
CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961289	0	29	-1.0	-44.54	288.52	-1.01	-45.55
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961289	1	30	0.0	-44.27	289.68	-0.71	-44.98
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961290	0	27	0.0	-41.43	267.24	-0.43	-41.86
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961291	0	27	0.0	-60.51	267.57	-1.58	-62.09
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961292	0	27	0.0	-42.59	267.33	-1.40	-43.99
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961293	0	27	0.0	-42.76	267.33	-1.40	-44.16
NC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)CCC1	REAL250004961294	0	27	-1.0	-46.22	271.96	-1.22	-47.44
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)CCC1	REAL250004961294	1	28	0.0	-47.79	273.91	-0.93	-48.72
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961295	0	28	0.0	-61.16	283.98	-1.78	-62.94
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961296	0	30	0.0	-63.45	289.65	-0.73	-64.18
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961297	0	30	0.0	-40.29	282.57	-0.77	-41.06
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961298	0	26	-1.0	-47.74	265.10	-1.81	-49.55
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961298	1	27	0.0	-43.97	268.19	-1.48	-45.45
COCC(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961299	0	27	-1.0	-43.71	279.99	-3.56	-47.27
CC1(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)C[NH2+]C1	REAL250004961300	0	28	0.0	-53.68	274.93	-0.53	-54.21
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961301	0	28	0.0	-60.88	282.50	-2.05	-62.93
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961302	0	26	0.0	-42.52	277.76	0.41	-42.11
C#CCNCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961302	1	25	-1.0	-47.53	274.81	-0.96	-48.49
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961303	0	30	0.0	-39.58	288.93	0.41	-39.17
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961304	0	30	0.0	-55.44	289.31	0.30	-55.14
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961305	0	30	0.0	-40.18	284.49	0.37	-39.81
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)C1	REAL250004961306	0	28	0.0	-63.80	275.88	-1.08	-64.88
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961307	0	30	0.0	-61.43	283.82	-0.95	-62.38
NC(C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1)C1CC1	REAL250004961308	0	27	-1.0	-45.36	277.93	-1.07	-46.43
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1)C1CC1	REAL250004961308	1	28	0.0	-44.37	278.88	-0.60	-44.97
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961309	0	30	0.0	-66.86	288.85	-0.95	-67.81
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961310	0	27	0.0	-41.43	267.23	-0.43	-41.86
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(Cl)SC=C2)CC1	REAL250004961311	0	28	0.0	-46.64	277.93	0.52	-46.12
O=C([N-]S(=O)(=O)C1=C(Cl)SC=C1)C1=CC[NH2+]C1	REAL250004961312	0	26	0.0	-63.82	267.40	-0.36	-64.18
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961313	0	27	-1.0	-44.24	280.33	-1.26	-45.50
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961313	1	28	0.0	-41.44	282.47	-0.96	-42.40
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961314	0	27	-1.0	-50.51	272.35	-4.79	-55.30
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961315	0	27	-1.0	-50.51	272.35	-4.79	-55.30
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961316	0	30	0.0	-52.30	293.60	0.46	-51.84
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961317	0	24	-1.0	-50.18	259.17	-1.15	-51.33
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961318	0	24	-1.0	-50.08	259.17	-1.15	-51.23
NOCCCC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961319	0	27	-1.0	-48.57	281.37	-1.43	-50.00
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961320	0	27	-1.0	-43.70	280.00	-3.56	-47.26
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961321	0	27	-1.0	-50.65	275.29	-0.41	-51.06
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961322	0	30	0.0	-41.52	285.78	-0.60	-42.12
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961323	0	30	0.0	-41.79	285.78	-0.60	-42.39
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961324	0	23	-1.0	-43.34	252.37	-2.47	-45.81
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961325	0	29	-1.0	-44.58	288.55	-1.01	-45.59
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961325	1	30	0.0	-44.45	289.69	-0.71	-45.16
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C(Cl)SC=C1	REAL250004961326	0	25	0.0	-62.01	260.49	-1.51	-63.52
CC(N)C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004961327	0	36	-1.0	-45.36	314.58	-1.49	-46.85
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004961327	1	37	0.0	-47.57	317.51	-1.11	-48.68
NOCC(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004961328	0	34	-1.0	-49.90	307.11	-0.74	-50.64
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004961329	0	37	0.0	-44.71	318.52	0.18	-44.53
NC1(C(=O)[N-]S(=O)(=O)C2=CN(CC3CCC3)N=C2)CC1	REAL250004961330	0	37	-1.0	-48.96	323.82	-0.57	-49.53
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004961331	0	36	-1.0	-48.67	314.57	-1.49	-50.16
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004961331	1	37	0.0	-47.43	317.51	-1.11	-48.54
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004961332	0	36	-1.0	-48.16	314.27	-1.44	-49.60
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004961332	1	37	0.0	-47.91	317.87	-1.17	-49.08
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CC2CCC2)N=C1	REAL250004961333	0	38	0.0	-64.19	328.68	-0.39	-64.58
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004961334	0	41	-1.0	-46.38	329.69	1.64	-44.74
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004961334	1	42	0.0	-43.71	330.66	1.88	-41.83
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004961335	0	41	-1.0	-46.52	329.69	1.63	-44.89
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004961335	1	42	0.0	-43.63	330.66	1.88	-41.75
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961336	0	42	0.0	-41.85	331.10	2.27	-39.58
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004961337	0	40	0.0	-39.78	316.34	2.90	-36.88
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961338	0	42	0.0	-42.01	331.10	2.27	-39.74
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004961339	0	38	0.0	-46.72	306.79	2.35	-44.37
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961340	0	39	-1.0	-45.79	325.18	1.65	-44.14
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961340	1	40	0.0	-44.93	326.32	1.95	-42.98
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004961341	0	40	0.0	-56.74	309.85	2.54	-54.20
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004961342	0	39	0.0	-67.53	309.17	1.28	-66.25
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004961343	0	37	0.0	-50.07	303.84	1.15	-48.92
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004961344	0	39	0.0	-60.13	307.52	1.15	-58.98
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004961345	0	38	0.0	-77.93	311.30	1.65	-76.28
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004961346	0	40	0.0	-44.99	318.26	2.17	-42.82
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)C1	REAL250004961347	0	40	0.0	-59.44	321.46	2.86	-56.58
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004961348	0	40	0.0	-61.14	323.01	1.97	-59.17
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004961349	0	40	0.0	-70.50	321.53	1.83	-68.67
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004961350	0	40	0.0	-39.11	312.39	2.00	-37.11
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004961351	0	37	0.0	-57.06	300.38	1.27	-55.79
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004961352	0	38	0.0	-42.86	306.12	2.84	-40.02
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004961353	0	38	0.0	-44.12	303.30	1.16	-42.96
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004961354	0	38	0.0	-41.43	301.02	2.53	-38.90
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004961355	0	37	0.0	-40.92	296.98	2.11	-38.81
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004961356	0	40	0.0	-64.79	315.08	2.63	-62.16
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004961357	0	36	0.0	-65.67	295.49	0.63	-65.04
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004961358	0	40	0.0	-59.62	315.42	2.66	-56.96
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250004961359	0	32	-1.0	-45.59	270.25	-0.51	-46.10
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004961359	1	33	0.0	-45.40	273.56	-0.19	-45.59
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004961360	0	38	-1.0	-49.85	304.17	0.92	-48.93
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004961360	1	39	0.0	-44.00	308.12	1.55	-42.45
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004961361	0	41	-1.0	-46.22	329.61	1.63	-44.59
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004961361	1	42	0.0	-43.87	330.96	1.91	-41.96
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004961362	0	39	0.0	-71.25	316.99	1.42	-69.83
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004961363	0	36	-1.0	-50.35	304.18	-3.55	-53.90
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961364	0	35	-1.0	-49.36	289.04	0.34	-49.02
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961364	1	36	0.0	-44.05	292.13	0.67	-43.38
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CON	REAL250004961365	0	30	-1.0	-50.27	262.78	0.25	-50.02
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961366	0	33	0.0	-42.24	274.18	1.17	-41.07
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004961367	0	41	-1.0	-46.15	321.62	1.78	-44.37
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004961368	0	39	-1.0	-52.11	312.38	1.57	-50.54
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004961368	1	40	0.0	-48.07	315.17	1.78	-46.29
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004961369	0	42	0.0	-73.19	338.49	2.20	-70.99
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004961370	0	33	-1.0	-49.25	279.61	0.45	-48.80
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961371	0	36	0.0	-54.84	295.74	1.71	-53.13
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004961372	0	38	0.0	-41.87	306.34	2.74	-39.13
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004961373	0	39	-1.0	-50.19	315.81	1.88	-48.31
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004961373	1	40	0.0	-46.22	315.98	2.13	-44.09
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004961374	0	36	0.0	-42.54	291.15	0.70	-41.84
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961375	0	41	-1.0	-50.30	326.59	1.62	-48.68
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961375	1	42	0.0	-44.80	328.95	1.98	-42.82
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004961376	0	37	0.0	-54.75	296.71	1.91	-52.84
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004961377	0	37	0.0	-65.88	311.41	-2.30	-68.18
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004961377	1	36	-1.0	-46.73	308.11	-2.70	-49.43
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004961378	0	40	0.0	-40.81	327.54	3.57	-37.24
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004961379	0	40	0.0	-51.55	327.41	3.28	-48.27
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004961380	0	39	0.0	-38.88	313.03	2.52	-36.36
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004961381	0	42	0.0	-51.57	334.59	3.10	-48.47
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004961382	0	37	0.0	-38.83	305.85	2.73	-36.10
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004961383	0	32	-1.0	-45.57	270.25	-0.51	-46.08
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004961383	1	33	0.0	-45.56	273.68	-0.15	-45.71
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004961384	0	40	0.0	-40.09	315.65	2.85	-37.24
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961385	0	36	0.0	-41.20	291.07	1.67	-39.53
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004961386	0	38	-1.0	-45.47	306.99	1.25	-44.22
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004961386	1	39	0.0	-44.49	307.33	1.28	-43.21
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004961387	0	37	0.0	-41.88	297.97	2.12	-39.76
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004961388	0	40	0.0	-40.43	316.02	2.88	-37.55
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004961389	0	32	-1.0	-45.59	270.25	-0.51	-46.10
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004961389	1	33	0.0	-45.41	273.56	-0.19	-45.60
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004961390	0	38	-1.0	-49.84	303.77	0.90	-48.94
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004961390	1	39	0.0	-44.29	308.24	1.61	-42.68
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961391	0	41	-1.0	-49.14	323.15	1.92	-47.22
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961391	1	42	0.0	-43.99	326.13	2.19	-41.80
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004961392	0	38	0.0	-70.60	309.46	2.74	-67.86
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004961393	0	40	0.0	-39.81	316.38	2.90	-36.91
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004961394	0	38	0.0	-62.10	307.15	1.44	-60.66
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004961394	1	37	-1.0	-52.62	304.44	0.15	-52.47
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961395	0	36	0.0	-40.76	295.86	2.02	-38.74
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004961396	0	37	0.0	-65.58	300.43	1.09	-64.49
CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961397	0	38	-1.0	-49.27	310.42	1.06	-48.21
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961397	1	39	0.0	-44.27	313.50	1.39	-42.88
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961398	0	36	0.0	-41.20	291.07	1.67	-39.53
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961399	0	41	-1.0	-45.94	333.87	1.87	-44.07
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961399	1	42	0.0	-44.22	335.00	2.17	-42.05
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004961400	0	36	0.0	-60.55	291.39	0.52	-60.03
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004961401	0	40	0.0	-55.20	315.62	2.36	-52.84
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004961402	0	36	0.0	-43.14	291.62	0.75	-42.39
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004961403	0	36	0.0	-42.61	291.15	0.70	-41.91
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004961404	0	42	0.0	-41.62	326.25	2.01	-39.61
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004961405	0	36	-1.0	-51.08	294.87	0.96	-50.12
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004961405	1	37	0.0	-49.07	297.69	1.21	-47.86
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004961406	0	37	-1.0	-48.04	304.06	-0.80	-48.84
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004961407	0	40	0.0	-43.49	315.63	2.67	-40.82
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004961408	0	37	-1.0	-48.03	304.05	-0.79	-48.82
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004961409	0	37	0.0	-61.87	307.80	0.32	-61.55
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004961410	0	42	0.0	-62.44	329.60	1.60	-60.84
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004961411	0	39	0.0	-63.90	313.47	1.37	-62.53
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004961412	0	39	0.0	-58.55	306.06	1.01	-57.54
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961413	0	35	-1.0	-49.11	288.92	0.29	-48.82
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961413	1	36	0.0	-43.83	292.01	0.62	-43.21
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004961414	0	40	0.0	-40.79	316.91	2.45	-38.34
COCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961415	0	36	-1.0	-45.06	303.84	-1.45	-46.51
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004961416	0	42	0.0	-68.11	320.44	1.86	-66.25
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004961417	0	37	0.0	-53.65	298.75	1.57	-52.08
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961418	0	37	0.0	-61.30	306.53	0.08	-61.22
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961419	0	35	0.0	-42.74	301.61	2.51	-40.23
C#CCNCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961419	1	34	-1.0	-49.22	298.63	1.13	-48.09
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004961420	0	42	0.0	-40.14	335.15	3.46	-36.68
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)CCC1	REAL250004961421	0	40	0.0	-45.24	313.55	2.89	-42.35
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961422	0	39	0.0	-39.47	312.75	2.51	-36.96
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961423	0	42	0.0	-39.24	334.25	3.27	-35.97
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004961424	0	40	0.0	-38.05	323.20	3.29	-34.76
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004961425	0	40	0.0	-64.64	316.98	2.73	-61.91
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004961426	0	38	0.0	-62.94	307.62	1.51	-61.43
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004961426	1	37	-1.0	-52.56	304.43	0.15	-52.41
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004961427	0	40	0.0	-44.34	315.89	1.82	-42.52
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004961428	0	39	-1.0	-50.12	322.46	1.85	-48.27
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004961428	1	40	0.0	-44.53	323.91	2.23	-42.30
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004961429	0	38	0.0	-62.57	307.62	1.51	-61.06
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004961429	1	37	-1.0	-51.90	304.10	0.13	-51.77
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004961430	0	39	-1.0	-49.73	316.02	1.70	-48.03
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004961430	1	40	0.0	-45.59	320.38	2.02	-43.57
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961431	0	39	0.0	-55.65	313.13	2.40	-53.25
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961432	0	39	0.0	-40.92	309.87	2.39	-38.53
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004961433	0	37	0.0	-65.68	300.43	1.09	-64.59
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004961434	0	39	0.0	-61.72	307.68	1.15	-60.57
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961435	0	42	0.0	-66.00	338.73	3.30	-62.70
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004961436	0	40	0.0	-43.49	312.47	2.76	-40.73
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004961437	0	36	-1.0	-50.35	304.18	-3.55	-53.90
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004961438	0	38	0.0	-39.43	303.35	-0.59	-40.02
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004961439	0	36	-1.0	-49.85	296.38	1.23	-48.62
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004961439	1	37	0.0	-44.05	302.70	1.50	-42.55
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004961440	0	39	0.0	-67.27	312.67	1.15	-66.12
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961441	0	36	0.0	-41.39	291.18	1.71	-39.68
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CC=C2C)CC1	REAL250004961442	0	37	0.0	-46.55	302.40	2.45	-44.10
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961443	0	41	-1.0	-46.22	333.99	1.91	-44.31
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961443	1	42	0.0	-44.35	335.12	2.21	-42.14
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004961444	0	39	-1.0	-46.99	319.40	1.39	-45.60
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004961445	0	40	0.0	-68.55	317.54	1.68	-66.87
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004961446	0	35	0.0	-64.02	291.20	1.76	-62.26
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004961447	0	38	0.0	-63.07	306.39	2.68	-60.39
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961448	0	36	-1.0	-48.76	303.18	0.81	-47.95
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961448	1	37	0.0	-44.00	305.25	1.16	-42.84
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004961449	0	36	-1.0	-53.42	298.03	-2.88	-56.30
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004961450	0	36	-1.0	-53.42	298.03	-2.88	-56.30
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004961451	0	40	0.0	-59.17	315.07	2.66	-56.51
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004961452	0	40	0.0	-40.78	316.91	2.45	-38.33
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004961453	0	40	0.0	-41.44	321.55	2.30	-39.14
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004961454	0	41	-1.0	-50.47	319.09	1.42	-49.05
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004961454	1	42	0.0	-44.92	321.40	1.79	-43.13
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004961455	0	40	0.0	-65.52	324.43	1.84	-63.68
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004961456	0	40	0.0	-69.34	321.23	1.80	-67.54
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004961457	0	40	0.0	-50.74	316.61	1.56	-49.18
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961458	0	42	0.0	-62.80	331.92	2.18	-60.62
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004961459	0	40	0.0	-62.79	322.40	2.08	-60.71
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961460	0	39	0.0	-52.58	317.42	2.56	-50.02
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004961461	0	37	-1.0	-47.59	304.52	1.37	-46.22
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004961461	1	38	0.0	-47.04	307.96	1.63	-45.41
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004961462	0	36	0.0	-66.09	301.97	0.67	-65.42
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961463	0	40	0.0	-52.12	330.22	3.12	-49.00
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004961464	0	33	-1.0	-50.10	283.69	0.95	-49.15
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004961465	0	40	0.0	-55.15	315.25	1.71	-53.44
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004961466	0	38	0.0	-67.63	312.73	1.78	-65.85
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004961467	0	33	-1.0	-51.79	283.10	1.00	-50.79
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250004961468	0	36	-1.0	-50.19	305.23	0.67	-49.52
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961469	0	36	-1.0	-47.10	303.33	-1.39	-48.49
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004961470	0	42	0.0	-41.62	326.25	2.01	-39.61
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004961471	0	42	0.0	-41.52	326.25	2.01	-39.51
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004961472	0	36	-1.0	-51.78	299.15	1.69	-50.09
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961473	0	39	0.0	-41.63	309.60	1.50	-40.13
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961474	0	39	0.0	-42.28	310.07	1.56	-40.72
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004961475	0	40	0.0	-50.97	317.35	1.70	-49.27
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004961476	0	32	-1.0	-42.40	276.73	-0.37	-42.77
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961477	0	38	-1.0	-46.20	312.49	1.14	-45.06
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1C	REAL250004961477	1	39	0.0	-44.29	313.50	1.39	-42.90
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004961478	0	40	0.0	-45.53	317.19	2.19	-43.34
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004961479	0	34	0.0	-63.51	285.12	0.64	-62.87
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004961480	0	40	0.0	-66.24	320.03	1.63	-64.61
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004961481	0	38	0.0	-75.06	311.36	1.77	-73.29
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004961482	0	38	0.0	-58.02	306.69	2.51	-55.51
CC1=CC=CC(C)=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004961483	0	40	0.0	-53.53	317.71	2.62	-50.91
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=NC(=O)C2=C1	REAL250004961484	0	31	-1.0	-68.70	286.17	-3.79	-72.49
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=NC(=O)C2=C1	REAL250004961484	1	32	0.0	-64.67	289.38	-3.47	-68.14
NOCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=NC(=O)C2=C1	REAL250004961485	0	29	-1.0	-69.87	278.98	-3.08	-72.95
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=NC(=O)C2=C1	REAL250004961486	0	32	0.0	-62.05	290.39	-2.16	-64.21
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=NC(=O)C2=C1	REAL250004961487	0	31	-1.0	-68.16	286.15	-3.80	-71.96
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=NC(=O)C2=C1	REAL250004961487	1	32	0.0	-65.01	289.37	-3.46	-68.47
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=NC(=O)C2=C1	REAL250004961488	0	31	-1.0	-69.12	286.45	-3.85	-72.97
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=NC(=O)C2=C1	REAL250004961488	1	32	0.0	-64.36	289.76	-3.53	-67.89
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004961489	0	34	0.0	-45.76	292.85	-0.95	-46.71
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961490	0	35	0.0	-66.00	295.35	-1.98	-67.98
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004961491	0	33	0.0	-47.90	289.79	-2.13	-50.03
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961492	0	35	0.0	-59.85	290.63	-2.24	-62.09
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004961493	0	34	0.0	-75.70	297.48	-1.60	-77.30
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004961494	0	33	0.0	-55.98	286.57	-1.99	-57.97
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004961495	0	34	0.0	-41.99	291.83	-0.46	-42.45
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004961496	0	34	0.0	-39.70	285.19	-0.66	-40.36
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004961497	0	33	0.0	-40.62	282.34	-1.21	-41.83
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004961498	0	32	0.0	-64.23	281.67	-2.63	-66.86
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961499	0	28	-1.0	-42.81	256.42	-3.77	-46.58
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961499	1	29	0.0	-45.12	259.73	-3.45	-48.57
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961500	0	34	-1.0	-46.91	289.94	-2.36	-49.27
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961500	1	35	0.0	-43.49	292.20	-1.67	-45.16
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004961501	0	35	0.0	-69.40	303.17	-1.84	-71.24
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961502	0	31	-1.0	-46.17	275.09	-2.97	-49.14
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961502	1	32	0.0	-43.72	278.18	-2.64	-46.36
NOCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961503	0	26	-1.0	-47.53	248.96	-3.02	-50.55
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961504	0	29	0.0	-42.18	260.36	-2.10	-44.28
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004961505	0	29	-1.0	-44.48	266.06	-2.85	-47.33
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961506	0	32	0.0	-53.96	281.91	-1.55	-55.51
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004961507	0	34	0.0	-41.44	292.40	-0.57	-42.01
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961508	0	32	0.0	-42.01	277.33	-2.57	-44.58
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004961509	0	33	0.0	-53.10	282.36	-1.40	-54.50
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961510	0	35	0.0	-38.63	299.21	-0.73	-39.36
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004961511	0	33	0.0	-38.59	292.03	-0.53	-39.12
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961512	0	28	-1.0	-45.93	256.42	-3.77	-49.70
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961512	1	29	0.0	-44.72	259.34	-3.39	-48.11
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961513	0	32	0.0	-40.92	277.24	-1.58	-42.50
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961514	0	34	-1.0	-43.55	292.29	-2.33	-45.88
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961514	1	35	0.0	-43.78	293.39	-2.03	-45.81
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004961515	0	33	0.0	-41.65	283.51	-1.26	-42.91
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961516	0	28	-1.0	-42.81	256.42	-3.77	-46.58
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961516	1	29	0.0	-45.11	259.73	-3.45	-48.56
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961517	0	34	-1.0	-46.01	291.20	-2.03	-48.04
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961517	1	35	0.0	-44.07	294.29	-1.71	-45.78
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004961518	0	34	0.0	-67.60	294.96	-0.61	-68.21
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961519	0	32	0.0	-40.51	282.04	-1.24	-41.75
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004961520	0	33	0.0	-63.91	286.48	-2.21	-66.12
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961521	0	34	-1.0	-43.23	298.55	-2.17	-45.40
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961521	1	35	0.0	-43.75	299.68	-1.88	-45.63
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961522	0	32	0.0	-40.92	277.24	-1.59	-42.51
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961523	0	32	0.0	-59.81	277.56	-2.74	-62.55
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961524	0	32	0.0	-42.42	277.33	-2.57	-44.99
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961525	0	32	0.0	-42.03	277.33	-2.57	-44.60
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004961526	0	32	-1.0	-44.68	281.95	-2.38	-47.06
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004961526	1	33	0.0	-47.49	283.91	-2.10	-49.59
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004961527	0	33	0.0	-60.40	293.97	-2.95	-63.35
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961528	0	35	0.0	-62.82	299.64	-1.90	-64.72
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961529	0	35	0.0	-57.84	292.24	-2.25	-60.09
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961530	0	31	-1.0	-46.21	275.09	-2.97	-49.18
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961530	1	32	0.0	-43.32	278.18	-2.64	-45.96
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961531	0	32	-1.0	-42.49	290.03	-4.73	-47.22
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)C[NH2+]C1	REAL250004961532	0	33	0.0	-52.56	284.92	-1.69	-54.25
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961533	0	33	0.0	-59.61	292.60	-3.20	-62.81
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961534	0	31	0.0	-42.53	287.79	-0.75	-43.28
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961534	1	30	-1.0	-46.44	284.81	-2.13	-48.57
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961535	0	35	0.0	-39.19	298.92	-0.76	-39.95
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961536	0	35	0.0	-54.71	299.30	-0.86	-55.57
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961537	0	35	0.0	-41.58	293.50	-0.89	-42.47
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004961538	0	33	0.0	-62.70	285.91	-2.25	-64.95
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961539	0	35	0.0	-60.67	293.86	-2.12	-62.79
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004961540	0	32	-1.0	-43.81	287.92	-2.24	-46.05
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004961540	1	33	0.0	-46.27	285.73	-1.91	-48.18
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961541	0	35	0.0	-65.83	298.84	-2.12	-67.95
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961542	0	32	0.0	-40.84	277.24	-1.59	-42.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(F)=C2N)CC1	REAL250004961543	0	33	0.0	-45.87	287.97	-0.66	-46.53
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004961544	0	31	0.0	-62.63	277.38	-1.50	-64.13
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004961545	0	34	0.0	-61.62	292.57	-0.59	-62.21
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961546	0	32	-1.0	-42.77	290.33	-2.43	-45.20
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961546	1	33	0.0	-43.52	291.43	-2.10	-45.62
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961547	0	32	-1.0	-48.99	282.34	-5.96	-54.95
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961548	0	32	-1.0	-48.99	282.34	-5.96	-54.95
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961549	0	35	0.0	-51.73	303.60	-0.70	-52.43
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004961550	0	33	-1.0	-44.92	290.69	-1.89	-46.81
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004961550	1	34	0.0	-47.10	294.01	-1.62	-48.72
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004961551	0	32	0.0	-64.79	288.14	-2.59	-67.38
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961552	0	29	-1.0	-48.77	269.16	-2.30	-51.07
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004961553	0	34	0.0	-66.14	298.80	-1.52	-67.66
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961554	0	29	-1.0	-47.37	269.86	-2.32	-49.69
NOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961555	0	32	-1.0	-47.43	291.41	-2.59	-50.02
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961556	0	32	-1.0	-44.30	289.50	-4.65	-48.95
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961557	0	32	-1.0	-49.00	285.32	-1.58	-50.58
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961558	0	35	0.0	-41.49	295.77	-1.76	-43.25
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961559	0	35	0.0	-41.12	295.78	-1.76	-42.88
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004961560	0	28	-1.0	-41.90	262.36	-3.64	-45.54
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961561	0	34	-1.0	-46.30	296.59	-2.21	-48.51
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(F)=C1N	REAL250004961561	1	35	0.0	-43.77	299.68	-1.88	-45.65
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004961562	0	30	0.0	-61.43	270.52	-2.68	-64.11
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004961563	0	34	0.0	-73.15	297.54	-1.49	-74.64
NC1=C(F)C=CC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004961564	0	34	0.0	-56.81	292.76	-0.79	-57.60
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004961565	0	41	-1.0	-49.53	338.36	-1.05	-50.58
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004961565	1	42	0.0	-45.38	341.46	-0.73	-46.11
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004961566	0	41	-1.0	-49.90	338.88	-1.04	-50.94
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004961566	1	42	0.0	-47.11	340.50	-0.47	-47.58
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961567	0	42	0.0	-42.94	341.90	-0.38	-43.32
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004961568	0	40	0.0	-40.93	327.16	0.26	-40.67
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961569	0	42	0.0	-42.97	341.90	-0.38	-43.35
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004961570	0	43	0.0	-39.10	343.83	0.99	-38.11
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004961571	0	41	0.0	-74.03	338.22	-0.28	-74.31
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004961572	0	43	0.0	-50.72	340.81	0.84	-49.88
CCOCCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004961573	0	41	0.0	-50.55	331.99	0.51	-50.04
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004961574	0	36	-1.0	-53.76	319.35	-1.01	-54.77
CCOCCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004961575	0	38	0.0	-51.00	317.47	-0.29	-51.29
CCOCCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004961576	0	41	0.0	-49.23	332.47	0.30	-48.93
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961577	0	39	-1.0	-49.24	334.03	-0.99	-50.23
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961577	1	40	0.0	-46.87	337.11	-0.66	-47.53
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961578	0	45	0.0	-43.09	363.39	0.40	-42.69
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961579	0	45	0.0	-43.08	363.39	0.40	-42.68
CCOCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004961580	0	43	0.0	-61.09	350.22	1.01	-60.08
CCOCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004961581	0	40	0.0	-57.71	323.11	-0.21	-57.92
CCOCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004961582	0	41	0.0	-74.83	332.09	0.86	-73.97
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004961583	0	39	0.0	-69.00	319.97	-1.37	-70.37
CCOCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004961584	0	45	0.0	-51.87	350.15	-0.60	-52.47
CCOCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004961585	0	43	0.0	-61.25	344.09	0.15	-61.10
CCOCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004961586	0	37	0.0	-49.64	314.42	-1.50	-51.14
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004961587	0	39	0.0	-42.60	318.35	-1.43	-44.03
CCOCCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004961588	0	38	0.0	-81.06	322.10	-0.93	-81.99
CCOCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004961589	0	40	0.0	-46.86	328.96	-0.50	-47.36
CCOCCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004961590	0	45	0.0	-45.81	350.29	-0.42	-46.23
CCOCCCS(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004961591	0	39	-1.0	-47.79	344.05	-1.02	-48.81
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004961591	1	40	0.0	-52.50	345.14	-0.70	-53.20
CCOCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004961592	0	43	0.0	-68.98	342.79	-0.38	-69.36
CCOCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004961593	0	43	0.0	-48.17	341.47	1.32	-46.85
CCOCCCS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004961594	0	40	0.0	-60.93	332.17	0.21	-60.72
CCOCCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004961595	0	37	0.0	-78.73	327.04	-1.59	-80.32
CCOCCCS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004961595	1	36	-1.0	-53.72	323.58	-2.00	-55.72
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004961596	0	36	-1.0	-49.47	314.22	-1.52	-50.99
CCOCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004961597	0	40	0.0	-70.26	333.10	-2.17	-72.43
CCOCCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004961598	0	40	0.0	-60.14	333.07	-0.78	-60.92
CCOCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004961599	0	41	0.0	-84.99	343.20	-0.22	-85.21
CCOCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004961600	0	43	0.0	-57.87	347.09	0.69	-57.18
CCOCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004961601	0	40	0.0	-71.97	332.33	-0.79	-72.76
CCOCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004961602	0	40	0.0	-53.41	331.38	-0.10	-53.51
CCOCCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004961603	0	41	0.0	-52.80	334.72	-2.78	-55.58
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004961604	0	42	-1.0	-45.70	356.77	-2.34	-48.04
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004961605	0	40	0.0	-41.29	322.92	-0.75	-42.04
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004961606	0	43	0.0	-69.00	346.48	-0.33	-69.33
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004961607	0	43	0.0	-47.37	335.61	-0.35	-47.72
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004961608	0	43	0.0	-58.11	339.97	-0.55	-58.66
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004961609	0	43	0.0	-70.46	347.35	-0.27	-70.73
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004961610	0	43	0.0	-64.87	346.87	0.73	-64.14
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004961611	0	37	0.0	-57.75	311.18	-1.39	-59.14
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004961612	0	41	0.0	-66.19	333.54	-1.37	-67.56
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004961613	0	38	0.0	-45.59	312.94	-0.17	-45.76
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004961614	0	38	0.0	-49.27	314.06	-1.63	-50.90
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961615	0	36	-1.0	-44.41	331.68	-1.23	-45.64
CCOCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004961616	0	43	0.0	-54.41	359.89	1.51	-52.90
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004961617	0	35	-1.0	-55.68	314.18	-5.54	-61.22
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004961617	1	36	0.0	-56.89	317.64	-5.15	-62.04
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004961618	0	38	0.0	-46.03	311.53	-0.26	-46.29
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004961619	0	43	0.0	-54.62	347.37	0.57	-54.05
CCOCCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004961620	0	41	0.0	-36.78	322.89	1.27	-35.51
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004961621	0	41	0.0	-60.62	326.37	0.08	-60.54
CCOCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004961622	0	41	0.0	-49.81	332.75	0.81	-49.00
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004961623	0	37	0.0	-42.86	307.66	-0.55	-43.41
CCOCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004961624	0	40	0.0	-67.10	325.89	0.03	-67.07
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004961625	0	36	-1.0	-55.41	318.08	0.15	-55.26
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004961626	0	36	-1.0	-56.02	317.96	0.17	-55.85
CCOCCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004961627	0	36	0.0	-67.04	306.29	-1.98	-69.02
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004961628	0	40	0.0	-62.83	325.75	-0.01	-62.84
CCOCCCS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004961629	0	38	-1.0	-49.40	315.83	-1.37	-50.77
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004961629	1	39	0.0	-45.96	318.92	-1.04	-47.00
CCOCCCS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004961630	0	41	-1.0	-46.31	340.37	-1.02	-47.33
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004961630	1	42	0.0	-47.09	340.50	-0.47	-47.56
CCOCCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004961631	0	39	0.0	-72.46	327.79	-1.19	-73.65
CCOCCCS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004961632	0	36	-1.0	-50.68	314.97	-6.16	-56.84
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC	REAL250004961633	0	35	-1.0	-46.01	301.67	-2.29	-48.30
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250004961633	1	36	0.0	-45.77	302.80	-1.99	-47.76
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004961634	0	36	-1.0	-51.20	313.36	0.45	-50.75
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004961635	0	45	0.0	-45.45	354.98	1.12	-44.33
CCOCCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004961636	0	45	0.0	-76.84	370.79	0.37	-76.47
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004961637	0	41	-1.0	-49.80	330.34	-0.89	-50.69
CCOCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004961638	0	39	-1.0	-51.93	322.68	-1.10	-53.03
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004961638	1	40	0.0	-54.04	326.70	-0.91	-54.95
CCOCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004961639	0	42	0.0	-74.40	349.29	-0.41	-74.81
CCOCCCS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004961640	0	33	-1.0	-49.61	290.29	-2.19	-51.80
CCOCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004961641	0	43	0.0	-64.51	343.54	0.72	-63.79
CCOCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250004961642	0	36	0.0	-56.75	306.54	-0.90	-57.65
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004961643	0	38	0.0	-43.84	317.02	0.07	-43.77
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004961644	0	39	-1.0	-51.12	325.16	-0.77	-51.89
CCOCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004961644	1	40	0.0	-50.61	328.78	-0.43	-51.04
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004961645	0	36	0.0	-43.85	301.95	-1.95	-45.80
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961646	0	41	-1.0	-47.79	338.80	-0.87	-48.66
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961646	1	42	0.0	-50.12	339.75	-0.61	-50.73
CCOCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004961647	0	37	0.0	-55.93	307.04	-0.77	-56.70
CCOCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004961648	0	37	0.0	-66.79	322.20	-4.91	-71.70
CCOCCCS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004961648	1	36	-1.0	-46.71	318.91	-5.32	-52.03
CCOCCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004961649	0	42	0.0	-63.99	339.29	-2.13	-66.12
CCOCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004961650	0	40	0.0	-42.85	338.34	0.95	-41.90
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004961651	0	43	0.0	-60.64	339.98	-0.52	-61.16
CCOCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004961652	0	40	0.0	-53.35	338.20	0.67	-52.68
CCOCCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004961653	0	39	0.0	-41.00	323.83	-0.09	-41.09
CCOCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004961654	0	42	0.0	-53.43	345.39	0.49	-52.94
CCOCCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004961655	0	37	0.0	-40.89	316.65	0.11	-40.78
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004961656	0	40	0.0	-41.49	325.86	0.29	-41.20
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004961657	0	39	-1.0	-46.71	346.41	-1.07	-47.78
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004961657	1	40	0.0	-49.11	347.54	-0.76	-49.87
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250004961658	0	36	0.0	-43.30	301.87	-0.92	-44.22
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004961659	0	38	-1.0	-49.40	315.83	-1.37	-50.77
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004961659	1	39	0.0	-45.97	318.92	-1.05	-47.02
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004961660	0	37	0.0	-43.05	306.97	-0.56	-43.61
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004961661	0	40	0.0	-41.46	325.85	0.29	-41.17
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004961662	0	39	-1.0	-50.20	344.45	-1.09	-51.29
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004961662	1	40	0.0	-49.09	347.54	-0.76	-49.85
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004961663	0	38	-1.0	-50.03	314.57	-1.71	-51.74
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004961663	1	39	0.0	-45.98	318.92	-1.05	-47.03
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC	REAL250004961664	0	41	-1.0	-49.43	333.83	-0.73	-50.16
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004961664	1	42	0.0	-46.02	336.92	-0.41	-46.43
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004961665	0	38	0.0	-71.83	319.78	0.07	-71.76
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004961666	0	40	0.0	-40.44	327.41	0.33	-40.11
CCOCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004961667	0	38	0.0	-65.93	317.94	-1.28	-67.21
CCOCCCS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004961667	1	37	-1.0	-52.43	314.77	-2.64	-55.07
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961668	0	36	0.0	-42.92	306.66	-0.60	-43.52
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004961669	0	37	0.0	-67.06	311.10	-1.56	-68.62
CCCC(N)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961670	0	38	-1.0	-49.46	321.22	-1.55	-51.01
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961670	1	39	0.0	-46.11	324.31	-1.22	-47.33
CCOCCCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004961671	0	34	-1.0	-44.38	305.46	-2.14	-46.52
CCOCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004961671	1	35	0.0	-42.37	308.74	-0.74	-43.11
CCOCCCS(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250004961672	0	39	-1.0	-46.95	335.35	-3.23	-50.18
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004961672	1	40	0.0	-48.29	336.48	-2.93	-51.22
CCOCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250004961673	0	36	0.0	-43.29	301.87	-0.93	-44.22
CCCCC(N)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961674	0	41	-1.0	-49.32	342.72	-0.77	-50.09
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961674	1	42	0.0	-46.05	345.80	-0.44	-46.49
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004961675	0	43	0.0	-51.17	343.48	0.70	-50.47
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004961676	0	36	0.0	-62.45	302.19	-2.09	-64.54
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004961677	0	43	0.0	-55.30	339.60	0.38	-54.92
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004961678	0	43	0.0	-45.00	339.58	0.62	-44.38
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004961679	0	40	0.0	-57.03	326.42	-0.26	-57.29
CCOCCCS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004961680	0	43	0.0	-51.83	341.01	1.02	-50.81
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004961681	0	36	0.0	-43.87	301.95	-1.95	-45.82
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004961682	0	36	0.0	-43.91	301.95	-1.95	-45.86
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004961683	0	43	0.0	-78.50	346.50	-0.32	-78.82
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004961684	0	43	0.0	-60.66	339.97	-0.52	-61.18
CCOCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004961685	0	42	0.0	-41.41	334.14	-0.54	-41.95
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004961686	0	35	-1.0	-52.72	312.94	-0.76	-53.48
CCOCCCS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004961687	0	36	-1.0	-48.19	306.58	-1.73	-49.92
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004961687	1	37	0.0	-53.14	308.53	-1.45	-54.59
CCOCCCS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004961688	0	37	-1.0	-48.18	314.74	-3.44	-51.62
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004961689	0	40	0.0	-49.01	325.89	0.19	-48.82
CCOCCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004961690	0	41	0.0	-41.40	334.91	-1.40	-42.80
CCOCCCS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004961690	1	40	-1.0	-51.28	334.35	-2.51	-53.79
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004961691	0	37	-1.0	-47.66	314.04	-3.50	-51.16
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004961692	0	32	-1.0	-53.01	304.38	-1.69	-54.70
CCOCCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004961693	0	37	0.0	-63.29	318.60	-2.42	-65.71
CCOCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004961694	0	42	0.0	-64.34	340.65	-0.81	-65.15
CCOCCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004961695	0	39	0.0	-66.11	324.26	-1.25	-67.36
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004961696	0	43	0.0	-40.20	337.79	0.69	-39.51
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004961697	0	39	0.0	-41.86	317.15	-1.39	-43.25
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004961698	0	37	0.0	-81.53	326.74	-1.58	-83.11
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004961698	1	36	-1.0	-52.63	323.27	-1.99	-54.62
CCOCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004961699	0	41	0.0	-46.55	330.93	0.32	-46.23
CCOCCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004961700	0	37	0.0	-58.00	313.81	-0.72	-58.72
CCOCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004961701	0	42	0.0	-62.76	338.85	-2.43	-65.19
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC	REAL250004961702	0	35	-1.0	-46.00	301.67	-2.29	-48.29
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250004961702	1	36	0.0	-45.76	302.80	-1.99	-47.75
CCOCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004961703	0	40	0.0	-41.75	327.69	-0.20	-41.95
CCOCCCS(=O)(=O)[N-]C(=O)C(N)COC	REAL250004961704	0	36	-1.0	-47.34	314.13	-4.00	-51.34
CCOCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004961705	0	41	0.0	-60.59	337.83	0.39	-60.20
CCOCCCS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004961706	0	35	-1.0	-45.50	313.12	-1.87	-47.37
CCOCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004961707	0	42	0.0	-69.65	331.24	-0.85	-70.50
CCOCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004961708	0	41	0.0	-60.76	339.85	0.59	-60.17
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004961709	0	37	0.0	-56.08	309.55	-1.05	-57.13
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004961710	0	37	0.0	-65.17	317.12	-2.69	-67.86
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961711	0	35	0.0	-45.03	312.41	-0.11	-45.14
C#CCNCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961711	1	34	-1.0	-49.63	309.43	-1.47	-51.10
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004961712	0	36	-1.0	-49.37	318.26	-0.88	-50.25
CCOCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004961713	0	36	-1.0	-59.01	321.45	-1.40	-60.41
CCOCCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004961714	0	44	0.0	-56.52	359.63	-0.99	-57.51
CCOCCCS(=O)(=O)[N-]C(=O)C(N)CC(C)CC	REAL250004961715	0	44	-1.0	-46.33	358.61	-0.36	-46.69
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004961715	1	45	0.0	-45.37	359.69	-0.07	-45.44
CCOCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004961716	0	42	0.0	-42.24	345.95	0.84	-41.40
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004961717	0	40	0.0	-50.55	324.42	0.28	-50.27
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961718	0	39	0.0	-41.55	323.55	-0.09	-41.64
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961719	0	42	0.0	-41.15	345.04	0.68	-40.47
CCOCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004961720	0	40	0.0	-39.53	333.53	0.63	-38.90
CCOCCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004961721	0	41	0.0	-70.44	337.82	-0.72	-71.16
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004961722	0	43	0.0	-58.31	342.24	0.58	-57.73
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004961723	0	40	0.0	-65.43	327.31	0.02	-65.41
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004961724	0	38	0.0	-65.99	317.94	-1.28	-67.27
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004961724	1	37	-1.0	-52.59	314.76	-2.64	-55.23
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004961725	0	35	-1.0	-56.78	313.99	-0.86	-57.64
CCOCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004961726	0	40	0.0	-44.62	325.54	-0.90	-45.52
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004961727	0	41	0.0	-46.43	331.95	-1.53	-47.96
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004961727	1	40	-1.0	-46.95	328.87	-2.89	-49.84
CCOCCCS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004961728	0	39	-1.0	-46.05	333.80	-0.79	-46.84
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004961728	1	40	0.0	-45.85	334.24	-0.43	-46.28
CCOCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004961729	0	43	0.0	-66.72	349.73	0.79	-65.93
CCOCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004961730	0	34	-1.0	-55.18	308.70	-2.73	-57.91
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961731	0	42	-1.0	-45.80	357.48	-0.18	-45.98
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961731	1	43	0.0	-46.53	358.62	0.12	-46.41
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004961732	0	38	0.0	-65.95	317.94	-1.28	-67.23
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004961732	1	37	-1.0	-52.61	314.76	-2.64	-55.25
CCOCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004961733	0	45	0.0	-41.31	350.46	-0.16	-41.47
CCOCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004961734	0	43	0.0	-57.32	339.52	0.48	-56.84
CCOCCCS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004961735	0	39	-1.0	-46.72	327.97	-1.01	-47.73
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004961735	1	40	0.0	-46.79	330.71	-0.64	-47.43
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004961736	0	39	0.0	-57.49	323.93	-0.21	-57.70
CCOCCCS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250004961737	0	39	0.0	-42.84	320.72	-0.24	-43.08
CCOCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004961738	0	37	0.0	-67.08	311.17	-1.56	-68.64
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004961739	0	43	0.0	-50.59	338.64	0.79	-49.80
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004961740	0	39	0.0	-63.47	318.47	-1.47	-64.94
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004961741	0	35	-1.0	-58.33	313.85	-1.73	-60.06
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004961742	0	43	0.0	-71.35	337.19	0.48	-70.87
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004961743	0	43	0.0	-42.21	347.18	0.81	-41.40
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004961744	0	43	0.0	-56.07	336.89	0.56	-55.51
CCOCCCS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004961745	0	42	0.0	-67.39	349.53	0.69	-66.70
CCOCCCS(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004961746	0	44	-1.0	-49.42	360.28	-0.26	-49.68
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004961746	1	45	0.0	-46.15	363.37	0.07	-46.08
CCOCCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004961747	0	43	0.0	-57.30	342.58	-0.48	-57.78
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004961748	0	45	0.0	-41.28	350.46	-0.16	-41.44
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004961749	0	34	-1.0	-43.73	304.27	-2.11	-45.84
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004961749	1	35	0.0	-41.23	308.96	-0.70	-41.93
CCOCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004961750	0	40	0.0	-45.10	322.80	0.07	-45.03
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004961751	0	36	-1.0	-49.06	317.46	-6.18	-55.24
CCOCCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004961752	0	42	-1.0	-49.18	343.40	-0.49	-49.67
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004961752	1	43	0.0	-54.00	346.56	-0.25	-54.25
CCOCCCS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004961753	0	40	-1.0	-44.72	335.79	-2.90	-47.62
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004961753	1	41	0.0	-46.82	337.53	-2.58	-49.40
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004961754	0	45	0.0	-42.64	355.06	0.00	-42.64
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004961755	0	38	-1.0	-47.82	332.76	-2.27	-50.09
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004961756	0	38	0.0	-41.42	314.06	-3.38	-44.80
CCOCCCS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004961757	0	38	-1.0	-49.34	322.37	-2.95	-52.29
CCOCCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004961757	1	39	0.0	-44.59	314.01	-1.36	-45.95
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004961758	0	40	0.0	-41.76	334.85	-2.82	-44.58
CCOCCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004961759	0	41	0.0	-60.51	334.63	0.77	-59.74
CCOCCCS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004961760	0	36	-1.0	-46.51	308.78	-1.36	-47.87
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004961760	1	37	0.0	-46.08	313.50	-1.10	-47.18
CCOCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004961761	0	42	-1.0	-51.25	338.77	-0.62	-51.87
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004961761	1	43	0.0	-54.91	340.87	-0.32	-55.23
CCOCCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004961762	0	43	0.0	-60.90	342.25	0.20	-60.70
CCOCCCS(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004961763	0	40	-1.0	-46.12	338.54	-2.77	-48.89
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004961763	1	41	0.0	-57.65	341.94	-2.48	-60.13
CCOCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004961764	0	41	0.0	-77.14	338.58	-1.62	-78.76
CCOCCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004961765	0	39	0.0	-68.68	323.47	-1.47	-70.15
CCOCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004961766	0	43	0.0	-61.08	350.22	1.00	-60.08
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250004961767	0	36	0.0	-43.31	301.87	-0.93	-44.24
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250004961768	0	37	0.0	-51.25	314.78	-0.44	-51.69
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961769	0	41	-1.0	-46.03	344.67	-0.74	-46.77
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961769	1	42	0.0	-46.07	345.80	-0.44	-46.51
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004961770	0	35	-1.0	-51.38	313.32	-0.74	-52.12
CCOCCCS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004961771	0	40	-1.0	-52.31	333.90	-4.48	-56.79
CCOCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004961771	1	41	0.0	-52.73	335.82	-4.29	-57.02
CCOCCCS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004961772	0	39	-1.0	-46.99	330.08	-1.26	-48.25
CCOCCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004961773	0	39	0.0	-48.28	324.29	-2.14	-50.42
CCOCCCS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004961773	1	38	-1.0	-49.36	320.76	-3.34	-52.70
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004961774	0	40	0.0	-68.01	327.54	-0.98	-68.99
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004961775	0	35	0.0	-67.87	302.00	-0.84	-68.71
CCOCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004961776	0	38	0.0	-67.48	317.20	0.05	-67.43
C=CCC(N)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961777	0	36	-1.0	-45.80	314.99	-1.77	-47.57
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961777	1	37	0.0	-43.54	317.12	-1.47	-45.01
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004961778	0	36	-1.0	-48.11	308.91	-5.25	-53.36
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004961779	0	36	-1.0	-48.11	308.91	-5.25	-53.36
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004961780	0	40	0.0	-62.82	325.75	0.01	-62.81
CCOCCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004961781	0	41	0.0	-70.50	343.35	-0.35	-70.85
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004961782	0	37	0.0	-53.07	323.14	-1.69	-54.76
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004961782	1	36	-1.0	-50.35	319.68	-2.10	-52.45
CCOCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004961783	0	43	0.0	-63.11	346.60	0.61	-62.50
CCOCCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004961784	0	40	-1.0	-48.28	338.20	-2.77	-51.05
CCOCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004961784	1	41	0.0	-50.92	341.48	-2.51	-53.43
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004961785	0	43	0.0	-43.87	336.03	0.74	-43.13
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004961786	0	43	0.0	-63.07	346.59	0.61	-62.46
CCOCCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004961787	0	37	0.0	-75.56	329.32	-1.40	-76.96
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004961788	0	40	0.0	-41.76	327.69	-0.20	-41.96
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004961789	0	40	0.0	-41.80	328.19	-0.22	-42.02
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004961790	0	40	0.0	-41.41	333.35	0.32	-41.09
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004961791	0	43	0.0	-43.63	340.68	0.82	-42.81
CCOCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004961792	0	37	0.0	-50.30	321.52	-1.75	-52.05
CCOCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004961793	0	43	0.0	-41.02	347.17	0.79	-40.23
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004961794	0	41	-1.0	-50.88	330.02	-1.18	-52.06
CCOCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004961794	1	42	0.0	-50.49	332.48	-0.81	-51.30
CCOCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004961795	0	40	0.0	-54.33	331.66	0.09	-54.24
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004961796	0	43	0.0	-46.31	339.65	0.57	-45.74
CCOCCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004961797	0	40	0.0	-68.38	339.55	-2.58	-70.96
CCOCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004961798	0	41	0.0	-44.60	335.76	0.86	-43.74
CCOCCCS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004961799	0	36	-1.0	-55.13	321.21	-1.83	-56.96
CCOCCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004961800	0	41	0.0	-69.49	343.17	-0.39	-69.88
CCOCCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004961801	0	40	0.0	-68.53	335.23	-0.77	-69.30
CCOCCCS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004961802	0	43	0.0	-73.48	354.10	0.00	-73.48
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004961803	0	40	0.0	-70.64	331.93	-0.86	-71.50
CCOCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004961804	0	40	0.0	-55.00	327.12	-1.04	-56.04
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004961805	0	38	-1.0	-48.01	335.23	-2.18	-50.19
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004961805	1	39	0.0	-39.85	335.95	-1.84	-41.69
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004961806	0	43	0.0	-39.08	346.86	0.98	-38.10
CCOCCCS(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250004961807	0	42	0.0	-65.02	342.71	-0.43	-65.45
CCOCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004961808	0	40	0.0	-65.35	333.20	-0.53	-65.88
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961809	0	39	0.0	-54.29	328.22	-0.05	-54.34
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004961810	0	43	0.0	-69.00	346.48	-0.33	-69.33
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004961811	0	39	-1.0	-52.12	330.20	-3.14	-55.26
CCOCCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004961812	0	43	0.0	-66.47	346.33	0.48	-65.99
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004961813	0	43	0.0	-42.25	348.28	0.53	-41.72
CCOCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004961814	0	43	0.0	-42.16	348.28	0.54	-41.62
CCOCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004961815	0	41	0.0	-51.40	336.02	-2.20	-53.60
CCOCCCS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004961816	0	37	-1.0	-48.52	315.33	-1.24	-49.76
CCOCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004961816	1	38	0.0	-52.46	318.75	-0.98	-53.44
CCOCCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004961817	0	36	0.0	-67.72	312.76	-1.93	-69.65
CCOCCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004961818	0	45	0.0	-69.95	354.62	0.15	-69.80
CCOCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004961819	0	42	-1.0	-50.64	339.13	-0.33	-50.97
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004961819	1	43	0.0	-47.23	345.78	0.08	-47.15
CCOCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004961820	0	36	-1.0	-57.97	319.25	-2.02	-59.99
CCOCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004961821	0	43	0.0	-67.35	346.80	-0.47	-67.82
CCOCCCS(=O)(=O)[N-]C(=O)C(N)CCOCC	REAL250004961822	0	42	-1.0	-46.87	357.20	-2.27	-49.14
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004961822	1	43	0.0	-48.31	358.33	-1.96	-50.27
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004961823	0	43	0.0	-43.05	348.16	0.48	-42.57
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004961824	0	41	0.0	-69.78	340.15	-2.58	-72.36
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961825	0	40	0.0	-53.84	341.02	0.51	-53.33
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004961826	0	43	0.0	-67.11	343.53	0.69	-66.42
CCOCCCS(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004961827	0	44	-1.0	-46.06	354.57	-0.05	-46.11
CCOCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004961827	1	45	0.0	-43.74	351.96	-0.01	-43.75
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004961828	0	43	0.0	-69.01	346.48	-0.33	-69.34
CCOCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004961829	0	42	-1.0	-48.35	353.92	0.27	-48.08
CCOCCCS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004961830	0	33	-1.0	-52.38	293.78	-1.78	-54.16
CCOCCCS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004961831	0	35	-1.0	-53.67	317.77	-2.76	-56.43
CCOCCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004961831	1	36	0.0	-83.59	321.23	-2.35	-85.94
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004961832	0	40	0.0	-61.84	328.65	-1.05	-62.89
CCOCCCS(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004961833	0	39	-1.0	-45.22	338.06	-1.29	-46.51
CCOCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004961834	0	38	0.0	-69.03	323.41	-0.84	-69.87
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004961835	0	33	-1.0	-52.44	293.78	-1.78	-54.22
CCOCCCS(=O)(=O)[N-]C(=O)CCCON	REAL250004961836	0	36	-1.0	-50.64	316.03	-1.94	-52.58
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004961837	0	45	0.0	-44.31	358.88	-0.03	-44.34
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004961838	0	41	0.0	-49.82	332.21	-0.78	-50.60
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004961838	1	40	-1.0	-47.49	329.15	-2.11	-49.60
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004961839	0	37	0.0	-70.22	325.48	-3.46	-73.68
CCOCCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004961839	1	37	0.0	-86.21	325.38	-3.46	-89.67
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004961839	1	36	-1.0	-48.45	322.02	-3.86	-52.31
CCOCCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004961840	0	43	0.0	-39.09	343.83	0.99	-38.10
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250004961841	0	36	-1.0	-47.36	314.13	-4.00	-51.36
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004961842	0	42	0.0	-42.70	337.05	-0.64	-43.34
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004961843	0	42	0.0	-42.69	337.05	-0.63	-43.32
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004961844	0	43	0.0	-39.06	343.82	0.99	-38.07
CCOCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004961845	0	41	0.0	-49.73	339.42	0.23	-49.50
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004961846	0	45	0.0	-44.33	358.92	-0.02	-44.35
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004961847	0	43	0.0	-67.08	343.54	0.70	-66.38
CCOCCCS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004961848	0	36	-1.0	-53.02	309.94	-1.04	-54.06
CCOCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004961849	0	41	0.0	-68.25	336.70	0.52	-67.73
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004961850	0	41	0.0	-45.52	326.82	-2.65	-48.17
CCOCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004961851	0	39	0.0	-42.83	320.40	-1.15	-43.98
CCOCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004961852	0	39	0.0	-42.83	320.40	-1.15	-43.98
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004961853	0	40	0.0	-51.94	328.05	-1.02	-52.96
CCOCCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004961854	0	39	0.0	-75.18	329.36	-3.16	-78.34
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CSCC	REAL250004961855	0	39	-1.0	-45.22	346.61	-0.95	-46.17
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004961856	0	32	-1.0	-43.04	287.53	-2.98	-46.02
CCOCCCS(=O)(=O)[N-]C(=O)C(N)COCC	REAL250004961857	0	39	-1.0	-45.43	336.50	-3.09	-48.52
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961858	0	38	-1.0	-46.11	323.17	-1.52	-47.63
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCOCC	REAL250004961858	1	39	0.0	-46.10	324.30	-1.22	-47.32
CCOCCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004961859	0	43	0.0	-55.37	341.91	0.32	-55.05
CCOCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004961860	0	39	0.0	-68.94	324.39	-1.37	-70.31
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004961861	0	40	0.0	-50.39	328.11	-0.54	-50.93
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004961862	0	34	0.0	-64.30	295.14	-2.02	-66.32
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004961863	0	41	0.0	-58.83	333.87	-0.68	-59.51
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004961864	0	41	0.0	-72.24	333.07	0.40	-71.84
CCOCCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004961865	0	41	0.0	-70.08	339.23	-2.59	-72.67
CCOCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004961866	0	41	0.0	-70.46	332.02	0.72	-69.74
CCOCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004961867	0	40	0.0	-68.49	329.72	-1.06	-69.55
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004961868	0	41	0.0	-69.65	340.14	-0.16	-69.81
CCOCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004961869	0	43	0.0	-55.48	343.11	0.35	-55.13
CCOCCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004961870	0	43	0.0	-67.61	347.91	-0.43	-68.04
CCOCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004961871	0	41	0.0	-57.07	333.14	0.34	-56.73
CCOCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004961872	0	41	0.0	-56.84	337.73	0.41	-56.43
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004961873	0	40	0.0	-76.90	334.81	-0.84	-77.74
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004961874	0	40	0.0	-70.34	337.63	-0.77	-71.11
CCOCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004961875	0	38	0.0	-77.53	322.16	-0.82	-78.35
CCOCCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004961876	0	38	0.0	-59.31	317.37	-0.14	-59.45
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004961877	0	40	-1.0	-48.23	331.82	-2.41	-50.64
CCOCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004961877	1	41	0.0	-40.95	334.32	-1.15	-42.10
CCOCCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004961878	0	41	0.0	-42.47	329.72	0.51	-41.96
CCOCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004961879	0	40	0.0	-59.53	328.35	-0.06	-59.59
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)[N-]C(=O)C(C)N)S1	REAL250004961880	0	28	-1.0	-42.50	279.88	-1.76	-44.26
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])S1	REAL250004961880	1	29	0.0	-45.70	282.80	-1.38	-47.08
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)[N-]C(=O)CON)S1	REAL250004961881	0	26	-1.0	-47.17	272.41	-1.00	-48.17
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=C(C)S1	REAL250004961882	0	29	0.0	-43.01	283.81	-0.08	-43.09
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)S1	REAL250004961883	0	28	-1.0	-42.44	278.72	-1.81	-44.25
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])S1	REAL250004961883	1	29	0.0	-45.65	281.64	-1.42	-47.07
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)S1	REAL250004961884	0	28	-1.0	-45.44	278.43	-1.74	-47.18
CC1=C([N+](=O)[O-])C=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])S1	REAL250004961884	1	29	0.0	-46.25	282.03	-1.49	-47.74
CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004961885	0	28	-1.0	-41.43	274.43	-2.90	-44.33
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004961885	1	29	0.0	-42.44	278.04	-2.64	-45.08
NOCC(=O)[N-]S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004961886	0	26	-1.0	-43.22	267.26	-2.20	-45.42
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004961887	0	29	0.0	-39.63	278.67	-1.28	-40.91
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004961888	0	28	-1.0	-41.82	274.49	-2.99	-44.81
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004961888	1	29	0.0	-42.26	277.65	-2.57	-44.83
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004961889	0	28	-1.0	-41.61	274.19	-2.93	-44.54
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C(F)(F)F)=C1	REAL250004961889	1	29	0.0	-42.62	277.79	-2.67	-45.29
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004961890	0	41	-1.0	-51.81	343.62	-2.73	-54.54
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004961890	1	42	0.0	-48.06	347.02	-2.41	-50.47
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004961891	0	41	-1.0	-51.81	343.62	-2.74	-54.55
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004961891	1	42	0.0	-49.44	345.48	-2.15	-51.59
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961892	0	42	0.0	-45.86	347.16	-2.07	-47.93
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004961893	0	40	0.0	-43.67	332.44	-1.43	-45.10
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961894	0	42	0.0	-45.82	347.18	-2.08	-47.90
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004961895	0	38	0.0	-52.18	322.75	-1.98	-54.16
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961896	0	39	-1.0	-48.22	340.96	-2.64	-50.86
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961896	1	40	0.0	-49.35	342.40	-2.35	-51.70
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004961897	0	40	0.0	-59.56	328.09	-1.89	-61.45
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004961898	0	39	0.0	-71.11	324.95	-3.05	-74.16
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004961899	0	37	0.0	-52.25	319.70	-3.19	-55.44
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004961900	0	39	0.0	-44.93	319.96	-3.00	-47.93
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004961901	0	38	0.0	-81.94	327.39	-2.63	-84.57
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004961902	0	40	0.0	-49.01	333.94	-2.18	-51.19
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCCNC(C)=O)C1	REAL250004961903	0	40	0.0	-63.00	337.15	-1.47	-64.47
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961904	0	40	0.0	-72.53	337.46	-3.72	-76.25
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004961905	0	40	0.0	-62.54	338.33	-2.47	-65.01
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004961906	0	40	0.0	-73.97	337.31	-2.46	-76.43
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004961907	0	40	0.0	-43.63	328.25	-2.45	-46.08
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004961908	0	37	0.0	-60.81	316.45	-3.08	-63.89
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004961909	0	38	0.0	-47.87	318.24	-1.86	-49.73
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004961910	0	38	0.0	-50.81	319.34	-3.32	-54.13
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004961911	0	38	0.0	-47.90	316.80	-1.94	-49.84
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004961912	0	37	0.0	-45.35	312.92	-2.23	-47.58
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004961913	0	40	0.0	-68.74	331.17	-1.66	-70.40
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004961914	0	36	-1.0	-57.53	323.34	-1.53	-59.06
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004961915	0	36	-1.0	-58.03	322.93	-1.51	-59.54
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004961916	0	36	0.0	-69.34	311.58	-3.67	-73.01
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004961917	0	40	0.0	-63.96	330.73	-1.69	-65.65
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)N	REAL250004961918	0	32	-1.0	-51.16	286.01	-4.73	-55.89
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004961918	1	33	0.0	-49.49	289.25	-4.42	-53.91
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004961919	0	38	-1.0	-48.77	321.82	-3.37	-52.14
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004961919	1	39	0.0	-48.30	324.20	-2.74	-51.04
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004961920	0	41	-1.0	-51.13	342.48	-2.48	-53.61
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004961920	1	42	0.0	-47.98	346.72	-2.41	-50.39
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004961921	0	39	0.0	-74.53	333.07	-2.88	-77.41
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004961922	0	36	-1.0	-51.55	322.74	-7.87	-59.42
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961923	0	35	-1.0	-51.69	305.01	-4.01	-55.70
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961923	1	36	0.0	-48.24	308.09	-3.68	-51.92
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004961924	0	36	-1.0	-53.44	318.62	-1.23	-54.67
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CON	REAL250004961925	0	30	-1.0	-53.24	278.56	-4.17	-57.41
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961926	0	33	0.0	-46.86	290.24	-3.14	-50.00
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004961927	0	41	-1.0	-51.92	335.60	-2.57	-54.49
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004961928	0	39	-1.0	-53.83	327.66	-2.78	-56.61
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004961928	1	40	0.0	-55.08	331.98	-2.60	-57.68
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004961929	0	42	0.0	-76.67	354.55	-2.09	-78.76
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004961930	0	33	-1.0	-51.77	295.58	-3.89	-55.66
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961931	0	36	0.0	-58.86	311.82	-2.59	-61.45
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004961932	0	38	0.0	-46.10	322.29	-1.61	-47.71
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004961933	0	39	-1.0	-50.31	331.45	-2.39	-52.70
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004961933	1	40	0.0	-52.72	332.65	-2.12	-54.84
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004961934	0	36	0.0	-46.72	307.21	-3.63	-50.35
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961935	0	41	-1.0	-52.69	342.66	-2.67	-55.36
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961935	1	42	0.0	-51.25	344.73	-2.29	-53.54
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004961936	0	37	0.0	-58.06	312.32	-2.46	-60.52
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004961937	0	37	0.0	-69.59	327.18	-6.59	-76.18
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004961937	1	36	-1.0	-49.56	324.17	-7.00	-56.56
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004961938	0	40	0.0	-45.23	343.62	-0.74	-45.97
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004961939	0	40	0.0	-55.41	343.49	-1.02	-56.43
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004961940	0	39	0.0	-43.42	329.11	-1.78	-45.20
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004961941	0	42	0.0	-55.59	350.65	-1.20	-56.79
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004961942	0	37	0.0	-43.29	321.63	-1.57	-44.86
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004961943	0	32	-1.0	-48.20	286.31	-4.80	-53.00
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004961943	1	33	0.0	-49.79	289.62	-4.48	-54.27
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004961944	0	40	0.0	-43.94	331.14	-1.39	-45.33
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961945	0	36	0.0	-45.64	306.84	-2.60	-48.24
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004961946	0	38	-1.0	-48.88	322.16	-3.36	-52.24
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004961946	1	39	0.0	-48.34	324.18	-2.73	-51.07
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004961947	0	37	0.0	-45.51	312.25	-2.25	-47.76
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004961948	0	40	0.0	-43.93	331.14	-1.40	-45.33
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004961949	0	32	-1.0	-51.39	286.33	-4.81	-56.20
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004961949	1	33	0.0	-49.42	288.96	-4.40	-53.82
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004961950	0	38	-1.0	-51.57	321.12	-3.06	-54.63
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004961950	1	39	0.0	-48.36	324.18	-2.73	-51.09
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961951	0	41	-1.0	-48.27	340.84	-2.37	-50.64
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961951	1	42	0.0	-48.51	342.19	-2.09	-50.60
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004961952	0	38	0.0	-73.45	325.07	-1.62	-75.07
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004961953	0	40	0.0	-43.22	332.69	-1.36	-44.58
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004961954	0	38	0.0	-67.05	322.92	-2.96	-70.01
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004961954	1	37	-1.0	-54.62	319.75	-4.32	-58.94
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961955	0	36	0.0	-45.31	311.95	-2.29	-47.60
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004961956	0	37	0.0	-69.14	316.45	-3.26	-72.40
CCCC(N)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961957	0	38	-1.0	-48.46	328.44	-3.20	-51.66
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961957	1	39	0.0	-48.60	329.57	-2.91	-51.51
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004961958	0	34	-1.0	-46.89	310.74	-3.83	-50.72
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004961958	1	35	0.0	-44.87	314.03	-2.43	-47.30
COCCC(N)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961959	0	39	-1.0	-49.19	340.32	-4.91	-54.10
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961959	1	40	0.0	-50.75	341.76	-4.62	-55.37
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961960	0	36	0.0	-45.66	306.85	-2.61	-48.27
CCCCC(N)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961961	0	41	-1.0	-48.32	349.65	-2.42	-50.74
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961961	1	42	0.0	-48.50	351.09	-2.13	-50.63
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004961962	0	36	0.0	-64.57	307.17	-3.77	-68.34
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004961963	0	40	0.0	-59.02	331.40	-1.94	-60.96
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004961964	0	36	0.0	-46.66	307.21	-3.63	-50.29
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004961965	0	36	0.0	-46.71	307.21	-3.63	-50.34
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004961966	0	42	0.0	-45.62	342.32	-2.33	-47.95
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004961967	0	36	-1.0	-50.33	311.86	-3.42	-53.75
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004961967	1	37	0.0	-54.17	313.51	-3.12	-57.29
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004961968	0	37	-1.0	-50.62	320.01	-5.12	-55.74
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004961969	0	40	0.0	-50.13	330.87	-1.48	-51.61
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004961970	0	37	-1.0	-50.16	319.30	-5.18	-55.34
CC(=O)NCCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004961971	0	37	0.0	-65.75	323.88	-4.11	-69.86
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004961972	0	42	0.0	-66.04	345.64	-2.48	-68.52
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004961973	0	39	0.0	-67.89	329.53	-2.93	-70.82
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004961974	0	39	0.0	-62.71	322.14	-3.38	-66.09
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004961975	0	37	0.0	-60.41	319.07	-2.40	-62.81
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961976	0	35	-1.0	-48.44	306.94	-3.98	-52.42
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961976	1	36	0.0	-48.18	307.78	-3.67	-51.85
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004961977	0	40	0.0	-44.72	332.96	-1.88	-46.60
COCC(N)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961978	0	36	-1.0	-49.78	319.11	-5.67	-55.45
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004961979	0	42	0.0	-71.72	336.50	-2.53	-74.25
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004961980	0	37	0.0	-57.98	314.81	-2.73	-60.71
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961981	0	37	0.0	-66.01	322.49	-4.36	-70.37
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961982	0	35	0.0	-47.33	317.68	-1.79	-49.12
C#CCNCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961982	1	34	-1.0	-51.93	314.71	-3.17	-55.10
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004961983	0	42	0.0	-44.59	350.93	-0.84	-45.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCNC(C)=O)CCC1	REAL250004961984	0	40	0.0	-51.62	329.68	-1.41	-53.03
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961985	0	39	0.0	-43.94	328.81	-1.78	-45.72
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961986	0	42	0.0	-43.57	350.31	-1.00	-44.57
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004961987	0	40	0.0	-41.94	338.79	-1.05	-42.99
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004961988	0	40	0.0	-67.56	332.57	-1.66	-69.22
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004961989	0	38	0.0	-67.07	322.92	-2.96	-70.03
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004961989	1	37	-1.0	-54.69	320.04	-4.33	-59.02
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004961990	0	40	0.0	-47.44	330.52	-2.58	-50.02
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004961991	0	39	-1.0	-48.38	338.77	-2.47	-50.85
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004961991	1	40	0.0	-48.31	339.22	-2.11	-50.42
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004961992	0	38	0.0	-67.19	323.21	-2.96	-70.15
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004961992	1	37	-1.0	-54.69	320.04	-4.33	-59.02
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004961993	0	39	-1.0	-51.98	332.92	-2.68	-54.66
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004961993	1	40	0.0	-49.18	335.99	-2.33	-51.51
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961994	0	39	0.0	-59.49	329.20	-1.90	-61.39
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961995	0	39	0.0	-44.62	324.46	-1.84	-46.46
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004961996	0	37	0.0	-69.08	316.45	-3.25	-72.33
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004961997	0	39	0.0	-65.53	323.74	-3.15	-68.68
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004961998	0	42	0.0	-69.48	354.82	-1.00	-70.48
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004961999	0	34	-1.0	-46.12	309.25	-3.78	-49.90
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004961999	1	35	0.0	-43.86	314.24	-2.39	-46.25
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004962000	0	40	0.0	-47.28	327.78	-1.61	-48.89
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004962001	0	36	-1.0	-51.56	322.72	-7.87	-59.43
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004962002	0	38	0.0	-43.96	319.34	-5.07	-49.03
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962003	0	40	0.0	-44.51	340.13	-4.52	-49.03
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004962004	0	36	-1.0	-48.85	314.06	-3.05	-51.90
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004962004	1	37	0.0	-48.50	318.76	-2.78	-51.28
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004962005	0	39	0.0	-70.83	328.74	-3.15	-73.98
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962006	0	36	0.0	-45.69	307.15	-2.62	-48.31
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCNC(C)=O)CC1	REAL250004962007	0	37	0.0	-52.40	319.75	-2.12	-54.52
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962008	0	41	-1.0	-48.30	349.65	-2.42	-50.72
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962008	1	42	0.0	-48.57	351.07	-2.12	-50.69
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004962009	0	39	-1.0	-49.16	335.36	-2.95	-52.11
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004962010	0	40	0.0	-70.36	332.80	-2.67	-73.03
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004962011	0	35	0.0	-68.95	306.98	-2.51	-71.46
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004962012	0	38	0.0	-68.31	322.18	-1.63	-69.94
C=CCC(N)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962013	0	36	-1.0	-51.34	319.27	-3.49	-54.83
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962013	1	37	0.0	-46.02	322.41	-3.16	-49.18
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004962014	0	36	-1.0	-50.32	313.90	-6.93	-57.25
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004962015	0	36	-1.0	-50.32	313.90	-6.93	-57.25
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004962016	0	40	0.0	-60.89	331.18	-1.71	-62.60
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004962017	0	37	0.0	-77.66	334.61	-3.09	-80.75
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004962018	0	40	0.0	-44.71	332.96	-1.88	-46.59
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004962019	0	40	0.0	-44.74	333.46	-1.90	-46.64
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004962020	0	41	-1.0	-52.93	335.15	-2.90	-55.83
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004962020	1	42	0.0	-51.45	337.48	-2.53	-53.98
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004962021	0	40	0.0	-70.62	344.83	-4.28	-74.90
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004962022	0	40	0.0	-69.88	340.51	-2.46	-72.34
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004962023	0	40	0.0	-72.76	337.22	-2.55	-75.31
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004962024	0	40	0.0	-56.68	332.38	-2.72	-59.40
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962025	0	42	0.0	-66.81	347.98	-2.12	-68.93
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004962026	0	40	0.0	-66.95	338.48	-2.23	-69.18
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962027	0	39	0.0	-56.57	333.48	-1.73	-58.30
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962028	0	39	-1.0	-54.17	335.18	-4.82	-58.99
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004962029	0	37	-1.0	-50.67	320.59	-2.92	-53.59
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004962029	1	38	0.0	-53.58	324.04	-2.67	-56.25
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004962030	0	36	0.0	-69.82	318.04	-3.63	-73.45
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962031	0	40	0.0	-55.99	346.00	-1.17	-57.16
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004962032	0	33	-1.0	-53.22	299.74	-3.47	-56.69
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004962033	0	40	0.0	-63.83	333.93	-2.74	-66.57
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004962034	0	38	0.0	-71.08	328.68	-2.52	-73.60
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004962035	0	33	-1.0	-54.61	299.05	-3.46	-58.07
CC(=O)NCCCS(=O)(=O)[N-]C(=O)CCCON	REAL250004962036	0	36	-1.0	-52.86	321.29	-3.62	-56.48
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962037	0	36	-1.0	-49.83	319.39	-5.68	-55.51
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004962038	0	42	0.0	-45.56	342.03	-2.32	-47.88
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004962039	0	42	0.0	-45.64	342.31	-2.32	-47.96
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004962040	0	36	-1.0	-55.11	315.21	-2.72	-57.83
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962041	0	39	0.0	-45.72	325.66	-2.83	-48.55
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962042	0	39	0.0	-45.65	325.37	-2.83	-48.48
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004962043	0	40	0.0	-54.62	333.31	-2.71	-57.33
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004962044	0	32	-1.0	-45.59	292.79	-4.66	-50.25
CCOCC(N)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962045	0	39	-1.0	-49.79	340.96	-4.71	-54.50
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962046	0	38	-1.0	-48.35	328.15	-3.20	-51.55
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCNC(C)=O	REAL250004962046	1	39	0.0	-48.60	329.59	-2.91	-51.51
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004962047	0	39	0.0	-70.95	329.37	-3.05	-74.00
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004962048	0	40	0.0	-51.67	333.38	-2.22	-53.89
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004962049	0	34	0.0	-66.32	300.12	-3.70	-70.02
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004962050	0	40	0.0	-70.51	334.99	-2.74	-73.25
CC(=O)NCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004962051	0	38	0.0	-78.90	327.43	-2.50	-81.40
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004962052	0	38	0.0	-61.53	322.35	-1.82	-63.35
CC(=O)NCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004962053	0	40	0.0	-60.92	333.63	-1.75	-62.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)O1	REAL250004962054	0	35	-1.0	-47.31	304.51	-1.19	-48.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)O1	REAL250004962054	1	36	0.0	-47.46	305.60	-0.94	-48.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)O1	REAL250004962055	0	35	-1.0	-50.69	303.02	-1.24	-51.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)O1	REAL250004962055	1	36	0.0	-49.03	304.64	-0.67	-49.70
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962056	0	36	0.0	-45.05	306.05	-0.55	-45.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)O1	REAL250004962057	0	34	0.0	-43.35	291.58	0.03	-43.32
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962058	0	36	0.0	-45.67	306.04	-0.55	-46.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC([NH3+])C3C2)O1	REAL250004962059	0	38	0.0	-72.02	317.08	-0.06	-72.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)O1	REAL250004962060	0	37	0.0	-41.53	307.97	0.83	-40.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)O1	REAL250004962061	0	35	0.0	-73.27	302.39	-0.46	-73.73
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCCC1	REAL250004962062	0	37	0.0	-48.99	306.45	0.68	-48.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)O1	REAL250004962063	0	35	0.0	-47.50	295.29	0.42	-47.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)O1	REAL250004962064	0	30	-1.0	-53.69	283.49	-1.20	-54.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)O1	REAL250004962065	0	32	0.0	-49.30	281.56	-0.50	-49.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)O1	REAL250004962066	0	35	0.0	-46.53	296.28	0.14	-46.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)O1	REAL250004962067	0	38	0.0	-68.08	313.45	1.03	-67.05
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962068	0	33	-1.0	-50.15	298.17	-1.20	-51.35
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962068	1	34	0.0	-48.43	301.26	-0.87	-49.30
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962069	0	39	0.0	-45.16	327.54	0.23	-44.93
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962070	0	39	0.0	-45.81	327.54	0.23	-45.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)O1	REAL250004962071	0	37	0.0	-61.97	314.36	0.80	-61.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)O1	REAL250004962072	0	34	0.0	-59.28	287.25	-0.39	-59.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)O1	REAL250004962073	0	35	0.0	-74.00	296.26	0.64	-73.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])O1	REAL250004962074	0	33	0.0	-70.41	284.11	-1.53	-71.94
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962075	0	39	0.0	-69.93	314.49	-0.76	-70.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)O1	REAL250004962076	0	37	0.0	-61.49	307.08	-0.02	-61.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CCCCC#N)O1	REAL250004962077	0	36	-1.0	-55.59	327.74	-0.46	-56.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N)O1	REAL250004962077	1	37	0.0	-59.26	330.82	-0.13	-59.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)O1	REAL250004962078	0	31	0.0	-51.58	278.58	-1.70	-53.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])O1	REAL250004962079	0	33	0.0	-44.33	279.11	-1.50	-45.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)O1	REAL250004962080	0	32	0.0	-80.14	286.25	-1.16	-81.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)O1	REAL250004962081	0	34	0.0	-49.01	293.17	-0.73	-49.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])O1	REAL250004962082	0	39	0.0	-46.06	310.76	0.13	-45.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)O1	REAL250004962083	0	33	-1.0	-48.78	308.15	-1.21	-49.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)O1	REAL250004962083	1	34	0.0	-54.06	309.28	-0.91	-54.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)O1	REAL250004962084	0	37	0.0	-69.98	306.92	-0.51	-70.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)O1	REAL250004962085	0	38	0.0	-71.15	319.92	1.05	-70.10
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCC[NH2+]1	REAL250004962086	0	37	0.0	-46.90	305.92	0.95	-45.95
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C1	REAL250004962087	0	34	0.0	-62.52	296.31	0.00	-62.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)O1	REAL250004962088	0	31	0.0	-78.99	291.19	-1.81	-80.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)O1	REAL250004962088	1	30	-1.0	-54.36	287.72	-2.22	-56.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)O1	REAL250004962089	0	30	-1.0	-49.39	278.35	-1.71	-51.10
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962090	0	34	0.0	-71.76	296.65	-2.14	-73.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)O1	REAL250004962091	0	34	0.0	-63.18	297.12	-0.89	-64.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)O1	REAL250004962092	0	35	0.0	-84.38	307.35	-0.44	-84.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC3(CCC3)C2)O1	REAL250004962093	0	37	-1.0	-49.12	319.53	-0.07	-49.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)O1	REAL250004962093	1	38	0.0	-53.22	317.60	0.16	-53.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)O1	REAL250004962094	0	36	0.0	-82.57	318.80	1.19	-81.38
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962095	0	37	0.0	-59.38	307.74	0.54	-58.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)O1	REAL250004962096	0	34	0.0	-72.73	296.47	-0.99	-73.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)O1	REAL250004962097	0	34	0.0	-64.10	294.99	-0.20	-64.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])O1	REAL250004962098	0	35	0.0	-56.52	304.37	-2.77	-59.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C)O1	REAL250004962099	0	36	-1.0	-48.50	320.40	-2.49	-50.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])O1	REAL250004962100	0	34	0.0	-42.64	287.14	-0.94	-43.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)O1	REAL250004962101	0	37	0.0	-70.85	310.63	-0.54	-71.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])O1	REAL250004962102	0	37	0.0	-50.95	299.75	-0.47	-51.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)O1	REAL250004962103	0	37	0.0	-61.12	304.10	-0.72	-61.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])O1	REAL250004962104	0	37	0.0	-71.09	311.41	-0.41	-71.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)O1	REAL250004962105	0	37	0.0	-65.37	311.01	0.53	-64.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])O1	REAL250004962106	0	31	0.0	-60.42	275.32	-1.54	-61.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)O1	REAL250004962107	0	36	0.0	-61.56	301.99	0.56	-61.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)O1	REAL250004962108	0	38	0.0	-40.13	323.14	1.40	-38.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)O1	REAL250004962109	0	38	0.0	-46.02	314.49	0.65	-45.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])O1	REAL250004962110	0	35	0.0	-64.63	297.78	-1.46	-66.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)O1	REAL250004962111	0	32	0.0	-47.45	277.13	-0.32	-47.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC2CCC[NH2+]C2)O1	REAL250004962112	0	38	0.0	-73.76	324.85	1.17	-72.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])O1	REAL250004962113	0	32	0.0	-47.78	278.19	-1.72	-49.50
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962114	0	30	-1.0	-45.82	295.82	-1.44	-47.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C[NH3+])O2)O1	REAL250004962115	0	34	0.0	-81.76	308.78	-1.13	-82.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(CN)O2)O1	REAL250004962115	1	33	-1.0	-54.29	305.32	-1.52	-55.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=NN2C)O1	REAL250004962116	0	34	0.0	-49.48	303.00	-1.69	-51.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)O1	REAL250004962117	0	37	0.0	-55.86	324.03	1.30	-54.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)O1	REAL250004962118	0	38	0.0	-60.80	321.47	1.12	-59.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)O1	REAL250004962119	0	29	-1.0	-53.65	278.32	-5.72	-59.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)O1	REAL250004962119	1	30	0.0	-60.54	281.79	-5.33	-65.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)O1	REAL250004962120	0	31	0.0	-61.88	286.78	-1.42	-63.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)O1	REAL250004962121	0	38	0.0	-60.63	311.73	0.77	-59.86
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962122	0	38	0.0	-56.45	325.77	1.04	-55.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)O1	REAL250004962123	0	32	0.0	-44.12	273.98	-0.22	-44.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)O1	REAL250004962124	0	37	0.0	-56.27	311.55	0.40	-55.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)O1	REAL250004962125	0	35	0.0	-37.26	287.53	1.05	-36.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)O1	REAL250004962126	0	35	0.0	-61.37	290.08	-0.04	-61.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)O1	REAL250004962127	0	35	0.0	-47.20	296.90	0.61	-46.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)O1	REAL250004962128	0	31	0.0	-44.28	271.09	-0.76	-45.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)O1	REAL250004962129	0	34	0.0	-67.77	290.03	-0.18	-67.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)O1	REAL250004962130	0	30	-1.0	-55.61	282.22	-0.05	-55.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)O1	REAL250004962131	0	30	-1.0	-56.31	282.10	-0.04	-56.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)O1	REAL250004962132	0	34	0.0	-88.22	307.94	0.12	-88.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)O1	REAL250004962133	0	34	0.0	-61.41	289.90	-0.20	-61.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)O1	REAL250004962134	0	32	-1.0	-50.10	279.97	-1.59	-51.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)O1	REAL250004962134	1	33	0.0	-47.74	281.75	-1.59	-49.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)O1	REAL250004962135	0	35	-1.0	-47.18	304.51	-1.22	-48.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)O1	REAL250004962135	1	36	0.0	-49.03	304.64	-0.67	-49.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])O1	REAL250004962136	0	33	0.0	-73.45	291.93	-1.39	-74.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)O1	REAL250004962137	0	30	-1.0	-51.68	279.11	-6.37	-58.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)O1	REAL250004962138	0	30	-1.0	-52.37	277.50	0.29	-52.08
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962139	0	39	0.0	-46.34	318.50	0.88	-45.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C2=CC=CC=C2)O1	REAL250004962140	0	33	-1.0	-49.40	301.83	-0.28	-49.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])O1	REAL250004962141	0	39	0.0	-77.36	334.93	0.17	-77.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)O1	REAL250004962142	0	35	-1.0	-47.45	296.45	-1.07	-48.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)O1	REAL250004962143	0	33	-1.0	-52.32	286.82	-1.30	-53.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)O1	REAL250004962143	1	34	0.0	-51.41	290.04	-1.07	-52.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)O1	REAL250004962144	0	34	0.0	-79.42	307.95	0.11	-79.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])O1	REAL250004962145	0	36	0.0	-75.23	313.43	-0.61	-75.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(N)=C2)O1	REAL250004962146	0	33	-1.0	-56.15	299.99	0.71	-55.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C(C)=C2)O1	REAL250004962147	0	33	-1.0	-57.22	299.88	0.73	-56.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=C2)O1	REAL250004962148	0	33	-1.0	-52.18	304.60	0.54	-51.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CC(N)=C2)O1	REAL250004962149	0	33	-1.0	-52.26	304.60	0.53	-51.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)O1	REAL250004962150	0	37	0.0	-65.99	307.68	0.55	-65.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)O1	REAL250004962151	0	32	0.0	-44.92	281.17	-0.12	-45.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)O1	REAL250004962152	0	33	-1.0	-48.55	290.60	-0.93	-49.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)O1	REAL250004962152	1	34	0.0	-48.73	291.51	-0.63	-49.36
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962153	0	35	-1.0	-51.50	301.53	-1.19	-52.69
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962153	1	36	0.0	-47.51	303.89	-0.83	-48.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)O1	REAL250004962154	0	31	0.0	-60.35	272.15	-0.97	-61.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)O1	REAL250004962155	0	38	0.0	-68.61	316.83	1.19	-67.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])O1	REAL250004962156	0	31	0.0	-68.25	286.35	-5.11	-73.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)O1	REAL250004962156	1	30	-1.0	-47.82	283.05	-5.52	-53.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)O1	REAL250004962157	0	36	0.0	-65.41	303.43	-2.29	-67.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)O1	REAL250004962158	0	34	0.0	-44.32	302.48	0.76	-43.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)O1	REAL250004962159	0	37	0.0	-63.18	304.10	-0.69	-63.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)O1	REAL250004962160	0	34	0.0	-54.63	302.35	0.47	-54.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC2=CC=CC=C2)O1	REAL250004962161	0	33	-1.0	-47.37	302.40	0.97	-46.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)O1	REAL250004962162	0	33	0.0	-42.33	287.97	-0.29	-42.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)O1	REAL250004962163	0	36	0.0	-54.71	309.53	0.28	-54.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)O1	REAL250004962164	0	31	0.0	-42.22	280.79	-0.08	-42.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)O1	REAL250004962165	0	34	0.0	-43.05	290.00	0.08	-42.97
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962166	0	33	-1.0	-47.94	310.55	-1.27	-49.21
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962166	1	34	0.0	-51.26	311.69	-0.96	-52.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)O1	REAL250004962167	0	32	-1.0	-47.64	281.06	-1.88	-49.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)O1	REAL250004962167	1	33	0.0	-47.99	283.06	-1.26	-49.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)O1	REAL250004962168	0	31	0.0	-45.11	272.28	-0.82	-45.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)C2=CC=CC=C2)O1	REAL250004962169	0	33	-1.0	-51.64	301.84	-0.28	-51.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)O1	REAL250004962170	0	34	0.0	-42.85	290.02	0.07	-42.78
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962171	0	33	-1.0	-47.71	310.55	-1.27	-48.98
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962171	1	34	0.0	-50.65	311.68	-0.96	-51.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)O1	REAL250004962172	0	32	-1.0	-46.79	281.96	-1.56	-48.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)O1	REAL250004962172	1	33	0.0	-47.75	281.77	-1.59	-49.34
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962173	0	35	-1.0	-50.22	297.97	-0.94	-51.16
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962173	1	36	0.0	-47.70	301.07	-0.62	-48.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)O1	REAL250004962174	0	32	0.0	-71.99	283.77	-0.15	-72.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)O1	REAL250004962175	0	34	0.0	-42.84	291.18	0.09	-42.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)O1	REAL250004962176	0	32	0.0	-64.86	282.09	-1.37	-66.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)O1	REAL250004962176	1	31	-1.0	-52.35	278.91	-2.73	-55.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)O1	REAL250004962177	0	31	0.0	-68.12	275.24	-1.77	-69.89
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962178	0	32	-1.0	-46.97	287.31	-1.73	-48.70
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962178	1	33	0.0	-47.58	288.45	-1.43	-49.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSCN2)O1	REAL250004962179	0	28	-1.0	-48.15	270.53	-2.30	-50.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)O1	REAL250004962179	1	29	0.0	-43.84	272.89	-0.95	-44.79
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962180	0	33	-1.0	-51.16	297.53	-3.46	-54.62
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962180	1	34	0.0	-49.75	300.62	-3.13	-52.88
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962181	0	35	-1.0	-47.05	308.81	-0.94	-47.99
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962181	1	36	0.0	-47.60	309.95	-0.65	-48.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2=CC=CC=C2)O1	REAL250004962182	0	33	-1.0	-49.43	301.83	-0.28	-49.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)O1	REAL250004962183	0	37	0.0	-53.58	307.62	0.53	-53.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)O1	REAL250004962184	0	37	0.0	-56.32	303.75	0.23	-56.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)O1	REAL250004962185	0	37	0.0	-47.98	303.72	0.45	-47.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)O1	REAL250004962186	0	34	0.0	-58.86	290.56	-0.47	-59.33
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CC[NH2+]C1	REAL250004962187	0	37	0.0	-53.18	305.14	0.81	-52.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(N)=C2)O1	REAL250004962188	0	30	-1.0	-49.78	287.66	0.05	-49.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)O1	REAL250004962189	0	37	0.0	-78.76	310.64	-0.53	-79.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)O1	REAL250004962190	0	37	0.0	-61.91	304.10	-0.69	-62.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)O1	REAL250004962191	0	36	0.0	-44.07	298.28	-0.69	-44.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)O1	REAL250004962192	0	29	-1.0	-53.04	277.08	-0.97	-54.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)O1	REAL250004962193	0	30	-1.0	-51.14	269.26	-1.89	-53.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)O1	REAL250004962193	1	31	0.0	-50.88	272.64	-1.62	-52.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCN2)O1	REAL250004962194	0	31	-1.0	-48.78	278.89	-3.66	-52.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)O1	REAL250004962194	1	32	0.0	-42.68	281.16	-2.32	-45.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)O1	REAL250004962195	0	34	0.0	-46.58	290.45	-0.19	-46.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)O1	REAL250004962196	0	35	0.0	-43.70	299.05	-1.57	-45.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2COCCN2)O1	REAL250004962196	1	34	-1.0	-52.24	298.49	-2.70	-54.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)O1	REAL250004962197	0	31	-1.0	-48.51	278.18	-3.70	-52.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)O1	REAL250004962197	1	32	0.0	-42.70	281.17	-2.32	-45.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)S2)O1	REAL250004962198	0	26	-1.0	-53.22	268.52	-1.90	-55.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])O1	REAL250004962199	0	31	0.0	-64.44	282.74	-2.50	-66.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])O1	REAL250004962200	0	36	0.0	-65.07	304.53	-1.22	-66.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])O1	REAL250004962201	0	33	0.0	-66.55	288.40	-1.45	-68.00
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCC[NH2+]1	REAL250004962202	0	38	0.0	-44.63	319.84	1.60	-43.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)O1	REAL250004962203	0	37	0.0	-41.71	301.68	0.59	-41.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])O1	REAL250004962204	0	33	0.0	-44.13	281.36	-1.48	-45.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2O)O1	REAL250004962205	0	31	-1.0	-58.10	290.86	-1.50	-59.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)O1	REAL250004962206	0	31	0.0	-81.25	290.88	-1.80	-83.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)O1	REAL250004962206	1	30	-1.0	-53.64	287.41	-2.21	-55.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)O1	REAL250004962207	0	35	0.0	-46.72	296.56	-0.01	-46.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)O1	REAL250004962208	0	31	0.0	-58.41	277.24	-0.93	-59.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)O1	REAL250004962209	0	36	0.0	-62.00	302.98	-2.60	-64.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)O1	REAL250004962210	0	34	0.0	-44.47	291.84	-0.37	-44.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2N)O1	REAL250004962211	0	30	-1.0	-46.72	283.28	0.36	-46.36
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962212	0	30	-1.0	-48.10	278.27	-4.20	-52.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)O1	REAL250004962213	0	35	0.0	-62.34	301.95	0.18	-62.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)O1	REAL250004962214	0	29	-1.0	-48.54	274.62	-2.14	-50.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])O1	REAL250004962215	0	36	0.0	-71.33	295.38	-0.97	-72.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)O1	REAL250004962216	0	35	0.0	-67.84	301.09	0.47	-67.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)O1	REAL250004962217	0	31	0.0	-57.40	273.69	-1.24	-58.64
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962218	0	31	0.0	-63.99	281.32	-2.76	-66.75
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962219	0	29	0.0	-46.07	276.55	-0.30	-46.37
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962219	1	28	-1.0	-50.04	273.57	-1.68	-51.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)O1	REAL250004962220	0	38	0.0	-48.27	318.35	2.15	-46.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)O1	REAL250004962221	0	32	0.0	-70.53	298.28	-2.69	-73.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(CN)N=C2)O1	REAL250004962221	1	31	-1.0	-46.89	294.82	-3.09	-49.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)O1	REAL250004962222	0	30	-1.0	-48.68	282.40	-1.11	-49.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)O1	REAL250004962223	0	30	-1.0	-60.08	285.60	-1.63	-61.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(N)=CC=C2C)O1	REAL250004962224	0	33	-1.0	-54.83	298.23	0.62	-54.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)O1	REAL250004962225	0	38	0.0	-63.06	321.81	-1.24	-64.30
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962226	0	38	-1.0	-47.36	322.82	-0.56	-47.92
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962226	1	39	0.0	-49.21	322.65	-0.03	-49.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)O1	REAL250004962227	0	36	0.0	-43.69	310.09	0.64	-43.05
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CCC1	REAL250004962228	0	34	0.0	-48.42	288.62	0.04	-48.38
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962229	0	33	0.0	-42.95	287.68	-0.30	-43.25
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962230	0	36	0.0	-42.66	309.18	0.47	-42.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)O1	REAL250004962231	0	34	0.0	-40.83	297.67	0.41	-40.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)O1	REAL250004962232	0	35	0.0	-71.78	301.96	-0.84	-72.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)O1	REAL250004962233	0	37	0.0	-46.66	300.14	0.63	-46.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)O1	REAL250004962234	0	33	0.0	-87.83	307.50	-3.51	-91.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)O1	REAL250004962235	0	34	0.0	-66.75	291.45	-0.15	-66.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)O1	REAL250004962236	0	32	0.0	-64.81	282.08	-1.37	-66.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)O1	REAL250004962236	1	31	-1.0	-52.34	278.91	-2.73	-55.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)O1	REAL250004962237	0	29	-1.0	-58.14	278.13	-1.08	-59.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)O1	REAL250004962238	0	34	0.0	-47.24	290.90	-1.00	-48.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)O1	REAL250004962239	0	35	0.0	-48.62	296.08	-1.72	-50.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CNCCO2)O1	REAL250004962239	1	34	-1.0	-48.60	293.00	-3.08	-51.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)O1	REAL250004962240	0	33	-1.0	-50.11	296.92	-1.02	-51.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)O1	REAL250004962240	1	34	0.0	-47.40	298.38	-0.64	-48.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)O1	REAL250004962241	0	37	0.0	-67.80	313.87	0.59	-67.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)O1	REAL250004962242	0	28	-1.0	-56.19	272.84	-2.93	-59.12
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962243	0	36	-1.0	-46.86	321.62	-0.38	-47.24
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962243	1	37	0.0	-47.38	322.76	-0.08	-47.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)O1	REAL250004962244	0	32	0.0	-64.22	282.09	-1.37	-65.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)O1	REAL250004962244	1	31	-1.0	-52.42	278.90	-2.73	-55.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)O1	REAL250004962245	0	39	0.0	-44.06	314.59	-0.31	-44.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)O1	REAL250004962246	0	37	0.0	-53.03	303.26	0.25	-52.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)O1	REAL250004962247	0	33	-1.0	-47.68	292.11	-1.22	-48.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)O1	REAL250004962247	1	34	0.0	-48.41	294.85	-0.87	-49.28
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962248	0	33	0.0	-59.02	288.07	-0.41	-59.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2N)O1	REAL250004962249	0	33	-1.0	-50.70	301.22	0.64	-50.06
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962250	0	33	0.0	-43.55	283.25	-0.34	-43.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)O1	REAL250004962251	0	31	0.0	-67.46	274.68	-1.80	-69.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)O1	REAL250004962252	0	37	0.0	-48.23	302.76	0.61	-47.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])O1	REAL250004962253	0	33	0.0	-65.29	282.61	-1.67	-66.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)O1	REAL250004962254	0	29	-1.0	-59.71	277.99	-1.93	-61.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])O1	REAL250004962255	0	34	0.0	-47.75	299.38	0.22	-47.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)O1	REAL250004962256	0	37	0.0	-71.13	301.27	0.28	-70.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)O1	REAL250004962257	0	37	0.0	-43.31	311.33	0.61	-42.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)O1	REAL250004962258	0	37	0.0	-57.57	301.03	0.35	-57.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)O1	REAL250004962259	0	33	0.0	-70.76	303.28	-1.73	-72.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(CN)=C2)O1	REAL250004962259	1	32	-1.0	-50.13	299.81	-2.14	-52.27
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962260	0	36	0.0	-68.35	313.67	0.49	-67.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=N2)O1	REAL250004962261	0	32	-1.0	-58.17	298.09	-1.08	-59.25
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)=C1	REAL250004962262	0	33	-1.0	-55.74	302.13	0.87	-54.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CCC(C)C)O1	REAL250004962263	0	38	-1.0	-50.36	324.42	-0.46	-50.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)O1	REAL250004962263	1	39	0.0	-47.83	327.51	-0.13	-47.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])O1	REAL250004962264	0	37	0.0	-58.84	306.71	-0.66	-59.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2[NH2+]C3)O1	REAL250004962265	0	38	0.0	-64.14	306.54	0.68	-63.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)O1	REAL250004962266	0	39	0.0	-44.02	314.59	-0.31	-44.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)O1	REAL250004962267	0	28	-1.0	-44.57	268.41	-2.30	-46.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)O1	REAL250004962267	1	29	0.0	-43.55	272.88	-0.92	-44.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)O1	REAL250004962268	0	34	0.0	-45.36	292.62	-0.23	-45.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)O1	REAL250004962269	0	30	-1.0	-51.64	279.11	-6.37	-58.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC(C)C2)O1	REAL250004962270	0	36	-1.0	-48.79	305.81	-0.76	-49.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)O1	REAL250004962270	1	37	0.0	-52.15	309.55	-0.51	-52.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCOC2)O1	REAL250004962271	0	34	-1.0	-45.88	297.63	-2.97	-48.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)O1	REAL250004962271	1	35	0.0	-55.46	294.78	-2.59	-58.05
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962272	0	39	0.0	-45.46	319.20	-0.17	-45.63
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962273	0	32	-1.0	-46.88	299.37	-2.45	-49.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])O1	REAL250004962274	0	32	0.0	-42.95	278.13	-3.54	-46.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3NCCOC32)O1	REAL250004962275	0	32	-1.0	-51.25	278.70	-3.00	-54.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)O1	REAL250004962275	1	33	0.0	-60.67	289.93	-1.85	-62.52
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962276	0	34	0.0	-44.31	298.99	-2.99	-47.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)O1	REAL250004962277	0	35	0.0	-60.59	298.77	0.56	-60.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)O1	REAL250004962278	0	30	-1.0	-50.89	271.32	-1.58	-52.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)O1	REAL250004962278	1	31	0.0	-48.28	277.64	-1.31	-49.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2C)O1	REAL250004962279	0	36	-1.0	-52.56	302.92	-0.82	-53.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)O1	REAL250004962279	1	37	0.0	-52.11	304.99	-0.49	-52.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)O1	REAL250004962280	0	37	0.0	-61.58	306.38	-0.01	-61.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])N=NN2C)O1	REAL250004962281	0	33	0.0	-46.00	298.77	-3.25	-49.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(CN)N=NN2C)O1	REAL250004962281	1	32	-1.0	-43.78	295.30	-3.64	-47.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)O1	REAL250004962282	0	33	0.0	-78.59	302.97	-1.71	-80.30
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C1	REAL250004962283	0	34	-1.0	-53.47	302.75	-2.94	-56.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)O1	REAL250004962284	0	35	0.0	-75.13	302.72	-1.70	-76.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])O1	REAL250004962285	0	33	0.0	-70.27	287.60	-1.67	-71.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCC3)O1	REAL250004962286	0	38	0.0	-64.18	315.75	0.60	-63.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)O1	REAL250004962287	0	37	0.0	-61.39	314.34	0.87	-60.52
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)CC1	REAL250004962288	0	31	0.0	-49.35	276.72	-0.21	-49.56
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962289	0	35	-1.0	-50.10	306.86	-0.98	-51.08
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962289	1	36	0.0	-48.01	309.95	-0.65	-48.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)O1	REAL250004962290	0	29	-1.0	-51.29	277.46	-0.96	-52.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]2(N)CC[C@H](O)C2)O1	REAL250004962291	0	34	-1.0	-52.63	297.38	-4.67	-57.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)O1	REAL250004962291	1	35	0.0	-50.78	299.93	-4.46	-55.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)O1	REAL250004962292	0	33	-1.0	-50.52	287.10	-0.85	-51.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)O1	REAL250004962293	0	33	0.0	-45.41	287.17	-2.24	-47.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23COC(CN2)C3)O1	REAL250004962293	1	32	-1.0	-49.34	285.41	-3.53	-52.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)O1	REAL250004962294	0	34	0.0	-69.64	291.66	-1.18	-70.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)O1	REAL250004962295	0	29	0.0	-66.90	266.16	-1.07	-67.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CN2C=NC=N2)O1	REAL250004962296	0	32	-1.0	-46.86	300.54	-0.66	-47.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)O1	REAL250004962297	0	32	0.0	-65.48	281.33	-0.14	-65.62
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962298	0	30	-1.0	-49.78	278.12	-2.01	-51.79
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962298	1	31	0.0	-44.82	281.26	-1.67	-46.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)O1	REAL250004962299	0	30	-1.0	-51.00	274.91	-5.65	-56.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3[NH3+])O1	REAL250004962300	0	38	0.0	-69.08	309.19	-0.29	-69.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)O1	REAL250004962301	0	30	-1.0	-51.00	274.91	-5.65	-56.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)O1	REAL250004962302	0	34	0.0	-62.03	289.90	-0.20	-62.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)O1	REAL250004962303	0	35	0.0	-70.45	307.49	-0.44	-70.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C2CC2)O1	REAL250004962304	0	38	0.0	-62.81	320.33	1.07	-61.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)O1	REAL250004962305	0	38	0.0	-45.53	307.39	0.69	-44.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)O1	REAL250004962306	0	31	0.0	-56.03	287.28	-1.86	-57.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)O1	REAL250004962306	1	30	-1.0	-51.29	283.82	-2.27	-53.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)O1	REAL250004962307	0	38	0.0	-42.45	314.15	1.05	-41.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)O1	REAL250004962308	0	37	0.0	-48.73	304.56	0.36	-48.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CC3(CC3)C[NH2+]2)O1	REAL250004962309	0	38	0.0	-42.16	323.32	1.37	-40.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)N=C2C)O1	REAL250004962310	0	31	-1.0	-47.80	288.71	0.10	-47.70
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CC=C(C)O2)C1	REAL250004962311	0	34	-1.0	-48.73	302.48	-2.98	-51.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)O1	REAL250004962312	0	37	0.0	-46.70	300.16	0.63	-46.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)O1	REAL250004962313	0	37	0.0	-62.30	310.74	0.40	-61.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])O1	REAL250004962314	0	31	0.0	-76.16	293.46	-1.60	-77.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)O1	REAL250004962315	0	34	0.0	-44.45	291.84	-0.37	-44.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)O1	REAL250004962316	0	34	0.0	-44.07	296.02	-0.57	-44.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)O1	REAL250004962317	0	34	0.0	-44.39	298.06	0.21	-44.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)O1	REAL250004962318	0	37	0.0	-48.71	304.71	0.47	-48.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)O1	REAL250004962319	0	31	0.0	-53.65	285.62	-1.93	-55.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)O1	REAL250004962320	0	37	0.0	-42.63	311.32	0.59	-42.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C(C)[NH3+])O1	REAL250004962321	0	33	0.0	-54.11	303.16	-1.98	-56.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CON=C2C(C)N)O1	REAL250004962321	1	32	-1.0	-47.93	299.96	-2.34	-50.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)O1	REAL250004962322	0	35	-1.0	-52.06	294.03	-1.39	-53.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)O1	REAL250004962322	1	36	0.0	-47.83	296.62	-1.01	-48.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)O1	REAL250004962323	0	38	0.0	-43.50	319.01	0.97	-42.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)O1	REAL250004962324	0	34	0.0	-48.51	295.08	-0.38	-48.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)O1	REAL250004962325	0	37	0.0	-48.52	303.80	0.41	-48.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])O1	REAL250004962326	0	34	0.0	-68.98	303.69	-2.79	-71.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)O1	REAL250004962327	0	35	0.0	-45.94	299.90	0.65	-45.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)O1	REAL250004962328	0	38	0.0	-47.46	309.41	0.73	-46.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)O1	REAL250004962329	0	30	-1.0	-55.62	285.36	-2.03	-57.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)O1	REAL250004962330	0	35	0.0	-70.24	307.42	-0.39	-70.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])O1	REAL250004962331	0	34	0.0	-68.09	299.37	-0.97	-69.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)O1	REAL250004962332	0	37	0.0	-74.19	318.29	-0.21	-74.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)O1	REAL250004962333	0	34	0.0	-72.13	296.07	-1.06	-73.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)O1	REAL250004962334	0	34	0.0	-57.05	290.71	-1.19	-58.24
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962335	0	32	-1.0	-48.94	299.38	-2.38	-51.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)O1	REAL250004962336	0	38	0.0	-62.04	328.31	0.17	-61.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)O1	REAL250004962337	0	37	0.0	-40.50	311.00	0.77	-39.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)O1	REAL250004962338	0	38	0.0	-41.15	306.31	0.58	-40.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)O1	REAL250004962339	0	38	0.0	-68.16	313.66	1.08	-67.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]3)O1	REAL250004962340	0	38	0.0	-64.42	312.91	0.78	-63.64
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962341	0	36	0.0	-65.47	306.85	-0.64	-66.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)O1	REAL250004962342	0	34	0.0	-65.38	297.34	-0.74	-66.12
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962343	0	33	0.0	-55.75	292.36	-0.25	-56.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC3CC32)O1	REAL250004962344	0	37	-1.0	-52.76	311.00	-0.06	-52.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)O1	REAL250004962344	1	38	0.0	-49.78	313.57	0.02	-49.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)O1	REAL250004962345	0	37	0.0	-70.85	310.63	-0.54	-71.39
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962346	0	33	-1.0	-49.51	296.29	-3.30	-52.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)O1	REAL250004962347	0	37	0.0	-58.33	309.54	0.29	-58.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)O1	REAL250004962348	0	37	0.0	-44.16	312.29	0.25	-43.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)O1	REAL250004962349	0	37	0.0	-43.38	312.42	0.35	-43.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)O1	REAL250004962350	0	35	0.0	-51.13	300.17	-2.41	-53.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)O1	REAL250004962351	0	31	-1.0	-48.67	279.46	-1.45	-50.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)O1	REAL250004962351	1	32	0.0	-50.39	282.77	-1.17	-51.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])O1	REAL250004962352	0	30	0.0	-68.00	276.90	-2.14	-70.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)O1	REAL250004962353	0	39	0.0	-59.41	319.62	0.17	-59.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCCC2)O1	REAL250004962354	0	36	-1.0	-48.17	305.28	-0.57	-48.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)O1	REAL250004962354	1	37	0.0	-52.38	304.49	-0.07	-52.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)O1	REAL250004962355	0	30	-1.0	-59.69	283.40	-2.20	-61.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)O1	REAL250004962356	0	38	0.0	-47.04	315.08	0.83	-46.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)O1	REAL250004962357	0	37	0.0	-69.66	310.92	-0.67	-70.33
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962358	0	36	-1.0	-51.18	319.39	-2.50	-53.68
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962358	1	37	0.0	-49.77	322.47	-2.17	-51.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)O1	REAL250004962359	0	37	0.0	-43.74	312.43	0.32	-43.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)O1	REAL250004962360	0	35	0.0	-68.91	304.23	-2.76	-71.67
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962361	0	34	0.0	-55.35	305.16	0.31	-55.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)O1	REAL250004962362	0	37	0.0	-68.31	307.68	0.53	-67.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C)O1	REAL250004962363	0	38	-1.0	-51.77	314.31	-0.47	-52.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)O1	REAL250004962363	1	39	0.0	-45.84	316.74	-0.21	-46.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)O1	REAL250004962364	0	37	0.0	-70.61	310.62	-0.54	-71.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2=CC=NN2C)O1	REAL250004962365	0	33	-1.0	-50.41	303.42	-2.80	-53.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC(C)C)ON)O1	REAL250004962366	0	36	-1.0	-48.80	318.01	0.18	-48.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)O1	REAL250004962367	0	33	0.0	-85.80	303.88	-1.80	-87.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)O1	REAL250004962368	0	29	-1.0	-54.87	281.91	-2.98	-57.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)O1	REAL250004962368	1	30	0.0	-85.41	285.37	-2.57	-87.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])O1	REAL250004962369	0	34	0.0	-63.69	293.18	-1.22	-64.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)O1	REAL250004962370	0	38	0.0	-58.91	313.03	1.17	-57.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@@H]2C[C@H]3[NH3+])O1	REAL250004962371	0	38	0.0	-45.73	302.46	0.17	-45.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)O1	REAL250004962372	0	38	0.0	-46.27	317.52	1.79	-44.48
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962373	0	33	-1.0	-46.35	302.20	-1.50	-47.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)O1	REAL250004962374	0	32	0.0	-69.66	287.58	-1.07	-70.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CCCNC2)O1	REAL250004962375	0	34	-1.0	-46.64	302.83	-1.58	-48.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)O1	REAL250004962375	1	35	0.0	-57.90	305.78	-0.29	-58.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCON)O1	REAL250004962376	0	30	-1.0	-51.11	280.17	-2.14	-53.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)O1	REAL250004962377	0	39	0.0	-47.12	323.02	-0.19	-47.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)O1	REAL250004962378	0	35	0.0	-50.54	296.37	-0.82	-51.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNC[C@@H](C)O2)O1	REAL250004962378	1	34	-1.0	-48.31	293.29	-2.16	-50.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)O1	REAL250004962379	0	31	0.0	-70.72	289.62	-3.69	-74.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)O1	REAL250004962379	1	31	0.0	-87.67	289.52	-3.67	-91.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)O1	REAL250004962379	1	30	-1.0	-48.39	286.16	-4.09	-52.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)O1	REAL250004962380	0	37	0.0	-40.89	307.98	0.83	-40.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[NH2+]C[C@H]3C2)O1	REAL250004962381	0	38	0.0	-70.61	313.79	0.66	-69.95
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962382	0	30	-1.0	-46.13	278.79	-4.27	-50.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)O1	REAL250004962383	0	36	0.0	-45.42	301.19	-0.80	-46.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)O1	REAL250004962384	0	36	0.0	-44.76	301.19	-0.80	-45.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)O1	REAL250004962385	0	37	0.0	-40.91	307.97	0.83	-40.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)O1	REAL250004962386	0	35	0.0	-47.43	303.53	-0.07	-47.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)O1	REAL250004962387	0	39	0.0	-45.05	323.18	-0.04	-45.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)O1	REAL250004962388	0	37	0.0	-68.49	307.69	0.54	-67.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)O1	REAL250004962389	0	30	-1.0	-52.71	274.08	-1.13	-53.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)O1	REAL250004962390	0	35	0.0	-67.64	300.52	0.34	-67.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC[NH2+]C2)O1	REAL250004962391	0	38	0.0	-59.81	320.87	0.68	-59.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C3CCC[NH2+]3)CC2)O1	REAL250004962392	0	38	0.0	-63.08	317.55	1.63	-61.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])O1	REAL250004962393	0	35	0.0	-48.55	290.97	-2.76	-51.31
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962394	0	33	0.0	-44.92	284.55	-1.31	-46.23
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962395	0	33	0.0	-45.53	284.54	-1.31	-46.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])O1	REAL250004962396	0	34	0.0	-56.77	291.44	-1.18	-57.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC=CCC2)O1	REAL250004962397	0	37	-1.0	-51.22	313.91	0.16	-51.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC=CCC2)O1	REAL250004962397	1	38	0.0	-49.38	316.82	0.53	-48.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)O1	REAL250004962398	0	33	0.0	-76.82	293.50	-3.37	-80.19
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962399	0	33	-1.0	-48.30	309.24	-1.19	-49.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2F)O1	REAL250004962400	0	30	-1.0	-59.22	285.82	0.06	-59.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]C3)O1	REAL250004962401	0	38	0.0	-67.23	312.73	0.76	-66.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)O1	REAL250004962402	0	26	-1.0	-45.82	251.14	-3.19	-49.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2C)O1	REAL250004962403	0	34	0.0	-70.69	307.42	-1.83	-72.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2C)O1	REAL250004962403	1	33	-1.0	-49.60	303.95	-2.23	-51.83
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962404	0	33	-1.0	-48.28	300.13	-3.24	-51.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CNC=N2)O1	REAL250004962405	0	33	-1.0	-54.27	305.48	-2.00	-56.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CN=CN2)O1	REAL250004962405	1	33	-1.0	-49.05	305.16	-2.00	-51.05
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962406	0	32	-1.0	-50.20	285.36	-1.76	-51.96
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)O1	REAL250004962406	1	33	0.0	-48.05	288.44	-1.43	-49.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)O1	REAL250004962407	0	37	0.0	-57.11	306.06	0.18	-56.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])O1	REAL250004962408	0	33	0.0	-71.40	292.78	-1.64	-73.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC(CC[NH3+])=C2)O1	REAL250004962409	0	33	0.0	-88.44	306.88	-1.80	-90.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)O1	REAL250004962410	0	34	0.0	-46.99	292.26	-0.73	-47.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)O1	REAL250004962411	0	35	0.0	-60.68	297.95	-0.85	-61.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)O1	REAL250004962412	0	35	0.0	-69.76	297.24	0.19	-69.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)O1	REAL250004962413	0	35	0.0	-71.42	303.65	-2.81	-74.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)O1	REAL250004962414	0	38	0.0	-62.98	311.90	0.10	-62.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)O1	REAL250004962415	0	35	0.0	-71.40	296.17	0.52	-70.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)O1	REAL250004962416	0	38	0.0	-59.49	313.07	0.74	-58.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)O1	REAL250004962417	0	34	0.0	-68.88	294.51	-1.24	-70.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)O1	REAL250004962418	0	35	0.0	-71.88	304.29	-0.32	-72.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC3=C2CNC3)O1	REAL250004962419	0	31	-1.0	-55.32	290.40	-2.10	-57.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)O1	REAL250004962419	1	32	0.0	-72.31	293.90	-0.59	-72.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCCC([NH3+])C32)O1	REAL250004962420	0	38	0.0	-69.92	319.30	0.10	-69.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)O1	REAL250004962421	0	37	0.0	-56.93	306.81	0.15	-56.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)O1	REAL250004962422	0	37	0.0	-67.51	315.06	-0.60	-68.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)O1	REAL250004962423	0	35	0.0	-50.38	297.21	0.18	-50.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC3CC2C[NH2+]C3)O1	REAL250004962424	0	38	0.0	-39.84	298.73	1.38	-38.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)O1	REAL250004962425	0	35	0.0	-58.24	301.87	0.22	-58.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)O1	REAL250004962426	0	34	0.0	-77.27	298.64	-1.00	-78.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)O1	REAL250004962427	0	34	0.0	-71.92	301.76	-0.97	-72.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)O1	REAL250004962428	0	32	0.0	-78.00	286.30	-1.04	-79.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23CC[C@@H](C[C@H]2[NH3+])C3)O1	REAL250004962429	0	38	0.0	-55.29	312.06	-0.11	-55.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)O1	REAL250004962430	0	32	0.0	-61.04	281.53	-0.34	-61.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC(F)(F)C2)O1	REAL250004962431	0	30	-1.0	-43.94	283.36	-1.70	-45.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2NCCO[C@H]2C)O1	REAL250004962432	0	34	-1.0	-47.99	295.26	-2.67	-50.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)O1	REAL250004962432	1	35	0.0	-42.63	298.45	-1.36	-43.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)O1	REAL250004962433	0	35	0.0	-43.60	294.01	0.30	-43.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC3CC3C2)O1	REAL250004962434	0	37	-1.0	-51.31	318.01	0.19	-51.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CC3C2)O1	REAL250004962434	1	38	0.0	-53.17	314.68	0.67	-52.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=C2)O1	REAL250004962435	0	34	0.0	-83.44	312.49	-2.01	-85.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)O1	REAL250004962436	0	34	0.0	-59.34	292.47	-0.28	-59.62
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962437	0	41	-1.0	-47.67	327.05	0.80	-46.87
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962437	1	42	0.0	-46.84	327.49	1.34	-45.50
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962438	0	41	-1.0	-51.34	325.56	0.78	-50.56
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962438	1	42	0.0	-44.96	328.14	1.09	-43.87
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962439	0	42	0.0	-42.25	329.17	1.47	-40.78
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C1	REAL250004962440	0	40	0.0	-41.42	314.08	2.01	-39.41
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962441	0	42	0.0	-42.26	329.13	1.44	-40.82
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)C1	REAL250004962442	0	43	0.0	-38.77	331.12	2.81	-35.96
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)C1	REAL250004962443	0	41	0.0	-74.71	325.72	1.52	-73.19
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCCC1	REAL250004962444	0	43	0.0	-50.71	327.49	2.66	-48.05
CC1CCC(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)C1	REAL250004962445	0	41	0.0	-50.49	318.57	2.27	-48.22
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)C1	REAL250004962446	0	36	-1.0	-55.12	306.03	0.81	-54.31
CC1CCC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C1	REAL250004962447	0	38	0.0	-50.91	304.15	1.54	-49.37
CC1CCC(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)C1	REAL250004962448	0	41	0.0	-48.55	319.78	2.13	-46.42
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962449	0	39	-1.0	-47.36	322.96	0.90	-46.46
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962449	1	40	0.0	-46.23	324.09	1.20	-45.03
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962450	0	45	0.0	-42.41	350.63	2.22	-40.19
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962451	0	45	0.0	-42.89	350.08	2.22	-40.67
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)C1	REAL250004962452	0	43	0.0	-60.99	337.49	2.86	-58.13
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C1	REAL250004962453	0	40	0.0	-57.54	314.58	1.69	-55.85
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)C1	REAL250004962454	0	41	0.0	-75.03	318.98	2.68	-72.35
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962455	0	39	0.0	-69.36	306.95	0.50	-68.86
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962456	0	45	0.0	-51.49	337.12	1.26	-50.23
CC1CCC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)C1	REAL250004962457	0	43	0.0	-52.75	329.94	2.00	-50.75
CC1CCC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C1	REAL250004962458	0	37	0.0	-49.39	301.10	0.32	-49.07
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962459	0	39	0.0	-42.24	305.33	0.42	-41.82
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C1	REAL250004962460	0	38	0.0	-81.94	309.42	0.88	-81.06
CC1CCC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C1	REAL250004962461	0	40	0.0	-43.57	314.32	1.42	-42.15
CC(C)C(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C(C)[NH3+]	REAL250004962462	0	45	0.0	-43.69	336.71	2.00	-41.69
CC1CCC(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)C1	REAL250004962463	0	39	-1.0	-48.81	330.99	0.85	-47.96
CC1CCC(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)C1	REAL250004962463	1	40	0.0	-51.85	332.13	1.16	-50.69
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)C1	REAL250004962464	0	43	0.0	-69.49	329.21	1.44	-68.05
CCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCC[NH2+]1	REAL250004962465	0	43	0.0	-48.53	328.57	2.96	-45.57
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004962466	0	40	0.0	-61.29	318.84	2.02	-59.27
CC1CCC(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)C1	REAL250004962467	0	37	0.0	-79.39	313.72	0.23	-79.16
CC1CCC(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)C1	REAL250004962467	1	36	-1.0	-55.09	310.26	-0.18	-55.27
CC1CCC(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)C1	REAL250004962468	0	36	-1.0	-50.42	300.89	0.30	-50.12
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962469	0	40	0.0	-70.53	319.48	-0.16	-70.69
CC1CCC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C1	REAL250004962470	0	40	0.0	-61.91	319.59	1.10	-60.81
CC1CCC(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)C1	REAL250004962471	0	41	0.0	-85.39	330.52	1.62	-83.77
CC1CCC(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)C1	REAL250004962472	0	42	0.0	-84.51	341.34	3.25	-81.26
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962473	0	43	0.0	-58.43	330.28	2.54	-55.89
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C1	REAL250004962474	0	40	0.0	-72.08	319.61	1.07	-71.01
CC1CCC(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)C1	REAL250004962475	0	40	0.0	-63.95	317.54	1.78	-62.17
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])C1	REAL250004962476	0	41	0.0	-61.00	325.30	-0.77	-61.77
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962477	0	42	-1.0	-48.99	342.93	-0.47	-49.46
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C1	REAL250004962478	0	40	0.0	-40.89	309.59	1.07	-39.82
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)C1	REAL250004962479	0	43	0.0	-68.96	333.72	1.48	-67.48
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])C1	REAL250004962480	0	43	0.0	-46.55	322.94	1.47	-45.08
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)C1	REAL250004962481	0	43	0.0	-58.34	326.62	1.27	-57.07
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])C1	REAL250004962482	0	43	0.0	-70.82	334.60	1.54	-69.28
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)C1	REAL250004962483	0	43	0.0	-64.83	333.92	2.54	-62.29
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C1	REAL250004962484	0	37	0.0	-57.97	297.86	0.43	-57.54
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)C1	REAL250004962485	0	42	0.0	-60.87	324.52	2.57	-58.30
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])C1	REAL250004962486	0	41	0.0	-66.39	320.09	0.39	-66.00
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C1	REAL250004962487	0	38	0.0	-43.96	303.94	2.02	-41.94
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C1	REAL250004962488	0	38	0.0	-48.82	300.74	0.18	-48.64
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962489	0	36	-1.0	-46.36	318.11	0.67	-45.69
CC1CCC(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)C1	REAL250004962490	0	43	0.0	-54.52	346.57	3.33	-51.19
CC1CCC(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)C1	REAL250004962491	0	35	-1.0	-57.19	300.86	-3.72	-60.91
CC1CCC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)C1	REAL250004962491	1	36	0.0	-56.79	304.33	-3.33	-60.12
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)C1	REAL250004962492	0	37	0.0	-58.99	309.96	0.55	-58.44
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C1	REAL250004962493	0	38	0.0	-42.85	298.30	1.66	-41.19
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)C1	REAL250004962494	0	43	0.0	-54.41	334.28	2.36	-52.05
CC1CCC(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)C1	REAL250004962495	0	41	0.0	-40.66	308.45	3.05	-37.61
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)C1	REAL250004962496	0	41	0.0	-61.14	313.07	1.94	-59.20
CC1CCC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)C1	REAL250004962497	0	41	0.0	-49.12	319.96	2.66	-46.46
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C1	REAL250004962498	0	37	0.0	-42.72	293.66	1.26	-41.46
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C1	REAL250004962499	0	40	0.0	-67.03	312.74	1.85	-65.18
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)C1	REAL250004962500	0	36	-1.0	-57.05	304.76	1.97	-55.08
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)C1	REAL250004962501	0	36	-1.0	-56.93	305.19	1.99	-54.94
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)C1	REAL250004962502	0	40	0.0	-88.44	331.03	2.15	-86.29
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C1	REAL250004962503	0	40	0.0	-58.93	312.58	1.79	-57.14
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962504	0	38	-1.0	-50.56	302.62	0.48	-50.08
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962504	1	39	0.0	-45.82	304.99	0.48	-45.34
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962505	0	41	-1.0	-47.68	327.34	0.88	-46.80
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962505	1	42	0.0	-46.59	327.47	1.38	-45.21
CC1CCC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C1	REAL250004962506	0	39	0.0	-73.09	314.77	0.67	-72.42
CC1CCC(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)C1	REAL250004962507	0	36	-1.0	-50.12	304.43	-4.32	-54.44
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)C1	REAL250004962508	0	36	-1.0	-52.57	300.04	2.27	-50.30
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962509	0	45	0.0	-42.89	344.75	3.14	-39.75
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H](N)C2=CC=CC=C2)C1	REAL250004962510	0	39	-1.0	-52.63	324.37	1.74	-50.89
CC1CCC(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])C1	REAL250004962511	0	45	0.0	-77.74	357.77	2.24	-75.50
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)C1	REAL250004962512	0	41	-1.0	-47.54	318.99	0.96	-46.58
CC1CCC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)C1	REAL250004962513	0	39	-1.0	-49.83	310.25	0.68	-49.15
CC1CCC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C1	REAL250004962513	1	40	0.0	-53.91	313.37	0.91	-53.00
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)C1	REAL250004962514	0	40	0.0	-78.44	330.49	2.13	-76.31
CC1CCC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C1	REAL250004962515	0	42	0.0	-75.13	336.27	1.46	-73.67
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C=C1N	REAL250004962516	0	39	-1.0	-57.53	322.52	2.74	-54.79
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=CC=C1N	REAL250004962517	0	39	-1.0	-58.63	322.41	2.75	-55.88
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=C2)C1	REAL250004962518	0	39	-1.0	-52.73	327.14	2.56	-50.17
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CC=CC(N)=C2)C1	REAL250004962519	0	39	-1.0	-52.87	327.14	2.55	-50.32
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)C1	REAL250004962520	0	43	0.0	-64.62	330.47	2.53	-62.09
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C1	REAL250004962521	0	38	0.0	-40.03	303.04	1.97	-38.06
CC1CCC(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)C1	REAL250004962522	0	39	-1.0	-49.62	313.15	1.11	-48.51
CC1CCC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C1	REAL250004962522	1	40	0.0	-51.55	314.04	1.39	-50.16
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962523	0	41	-1.0	-49.14	325.53	0.94	-48.20
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962523	1	42	0.0	-49.80	326.72	1.24	-48.56
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C1	REAL250004962524	0	37	0.0	-56.04	293.71	1.05	-54.99
CC1CCC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C1	REAL250004962525	0	37	0.0	-67.04	309.19	-3.05	-70.09
CC1CCC(S(=O)(=O)[N-]C(=O)CNC(=O)CN)C1	REAL250004962525	1	36	-1.0	-47.79	305.89	-3.45	-51.24
CC1CCC(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)C1	REAL250004962526	0	42	0.0	-64.60	325.96	-0.32	-64.92
CC1CCC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C1	REAL250004962527	0	40	0.0	-42.43	325.02	2.77	-39.66
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)C1	REAL250004962528	0	43	0.0	-60.50	326.82	1.30	-59.20
CC1CCC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C1	REAL250004962529	0	40	0.0	-53.43	324.88	2.49	-50.94
CC1CCC(S(=O)(=O)[N-]C(=O)CNC2=CC=CC=C2)C1	REAL250004962530	0	39	-1.0	-48.08	324.94	2.99	-45.09
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962531	0	39	0.0	-40.43	310.80	1.78	-38.65
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962532	0	42	0.0	-53.38	332.36	2.35	-51.03
CC1CCC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C1	REAL250004962533	0	37	0.0	-40.03	303.92	1.96	-38.07
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C1	REAL250004962534	0	40	0.0	-40.67	312.83	2.10	-38.57
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962535	0	39	-1.0	-51.63	331.13	0.73	-50.90
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962535	1	40	0.0	-48.79	334.22	1.06	-47.73
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962536	0	38	-1.0	-47.85	303.60	0.14	-47.71
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962536	1	39	0.0	-45.57	305.60	0.78	-44.79
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C1	REAL250004962537	0	37	0.0	-43.71	294.82	1.21	-42.50
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H](N)C2=CC=CC=C2)C1	REAL250004962538	0	39	-1.0	-52.57	324.39	1.74	-50.83
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C1	REAL250004962539	0	40	0.0	-40.61	313.20	2.11	-38.50
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962540	0	39	-1.0	-48.03	333.08	0.75	-47.28
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962540	1	40	0.0	-48.66	334.22	1.06	-47.60
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962541	0	38	-1.0	-50.61	302.51	0.45	-50.16
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962541	1	39	0.0	-45.42	305.60	0.78	-44.64
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962542	0	41	-1.0	-47.36	322.54	1.13	-46.23
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962542	1	42	0.0	-45.50	323.61	1.41	-44.09
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C1	REAL250004962543	0	38	0.0	-72.24	306.65	1.88	-70.36
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C1	REAL250004962544	0	40	0.0	-40.91	313.86	2.07	-38.84
CC1CCC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C1	REAL250004962545	0	38	0.0	-66.10	304.62	0.54	-65.56
CC1CCC(S(=O)(=O)[N-]C(=O)C2CNCCO2)C1	REAL250004962545	1	37	-1.0	-53.73	301.46	-0.81	-54.54
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C1	REAL250004962546	0	37	0.0	-67.02	297.88	0.25	-66.77
CCCC(N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962547	0	38	-1.0	-47.38	310.14	0.34	-47.04
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962547	1	39	0.0	-45.50	311.28	0.64	-44.86
CC1CCC(S(=O)(=O)[N-]C(=O)C2CSCN2)C1	REAL250004962548	0	34	-1.0	-45.44	292.14	-0.32	-45.76
CC1CCC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)C1	REAL250004962548	1	35	0.0	-43.52	294.16	1.09	-42.43
COCCC(N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962549	0	39	-1.0	-51.77	320.37	-1.39	-53.16
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962549	1	40	0.0	-47.69	323.45	-1.06	-48.75
CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962550	0	41	-1.0	-50.76	329.69	1.09	-49.67
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962550	1	42	0.0	-45.54	332.78	1.42	-44.12
CC1CCC(S(=O)(=O)[N-]C(=O)C(N)C2=CC=CC=C2)C1	REAL250004962551	0	39	-1.0	-52.65	324.37	1.74	-50.91
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)C1	REAL250004962552	0	43	0.0	-67.77	330.21	2.52	-65.25
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)C1	REAL250004962553	0	43	0.0	-55.36	326.28	2.22	-53.14
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)C1	REAL250004962554	0	43	0.0	-44.77	326.24	2.44	-42.33
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C1	REAL250004962555	0	40	0.0	-52.14	313.65	1.63	-50.51
CCC1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC[NH2+]C1	REAL250004962556	0	43	0.0	-52.51	327.61	2.89	-49.62
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)C1	REAL250004962557	0	43	0.0	-78.65	333.71	1.49	-77.16
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)C1	REAL250004962558	0	43	0.0	-61.06	327.16	1.27	-59.79
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962559	0	42	0.0	-42.38	324.02	1.23	-41.15
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)C1	REAL250004962560	0	35	-1.0	-54.04	299.62	1.06	-52.98
CC1CCC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C1	REAL250004962561	0	36	-1.0	-49.52	293.20	0.11	-49.41
CC1CCC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C1	REAL250004962561	1	37	0.0	-53.09	295.18	0.40	-52.69
CC1CCC(S(=O)(=O)[N-]C(=O)C2COCCN2)C1	REAL250004962562	0	37	-1.0	-48.91	300.72	-1.68	-50.59
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C1	REAL250004962563	0	40	0.0	-48.23	312.99	1.82	-46.41
CC1CCC(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)C1	REAL250004962564	0	41	0.0	-41.12	321.59	0.42	-40.70
CC1CCC(S(=O)(=O)[N-]C(=O)CC2COCCN2)C1	REAL250004962564	1	40	-1.0	-49.15	318.56	-0.87	-50.02
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)C1	REAL250004962565	0	37	-1.0	-48.84	300.70	-1.68	-50.52
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN=C(N)S2)C1	REAL250004962566	0	32	-1.0	-54.44	291.06	0.13	-54.31
CC1CCC(S(=O)(=O)[N-]C(=O)COCC[NH3+])C1	REAL250004962567	0	37	0.0	-63.58	305.57	-0.56	-64.14
CC1CCC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C1	REAL250004962568	0	42	0.0	-64.08	327.37	0.85	-63.23
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962569	0	39	0.0	-66.36	311.24	0.62	-65.74
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)C1	REAL250004962570	0	43	0.0	-39.86	324.46	2.51	-37.35
CC1CCC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C1	REAL250004962571	0	39	0.0	-40.98	304.19	0.49	-40.49
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2O)C1	REAL250004962572	0	37	-1.0	-59.04	313.39	0.36	-58.68
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)C1	REAL250004962573	0	37	0.0	-82.52	313.41	0.24	-82.28
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)C1	REAL250004962573	1	36	-1.0	-54.25	309.95	-0.17	-54.42
CC1CCC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)C1	REAL250004962574	0	41	0.0	-48.31	319.17	2.01	-46.30
CC1CCC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)C1	REAL250004962575	0	37	0.0	-58.01	300.49	1.10	-56.91
CC1CCC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)C1	REAL250004962576	0	42	0.0	-62.95	325.46	-0.62	-63.57
CC1CCC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C1	REAL250004962577	0	40	0.0	-41.51	314.38	1.62	-39.89
COCC(N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962578	0	36	-1.0	-48.63	301.10	-2.13	-50.76
CC1CCC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)C1	REAL250004962579	0	41	0.0	-60.65	324.53	2.21	-58.44
CC1CCC(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)C1	REAL250004962580	0	35	-1.0	-46.48	300.10	0.00	-46.48
CC1CCC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C1	REAL250004962581	0	42	0.0	-70.12	318.22	1.01	-69.11
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)C1	REAL250004962582	0	41	0.0	-67.02	323.64	2.44	-64.58
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C1	REAL250004962583	0	37	0.0	-55.87	295.73	0.72	-55.15
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962584	0	37	0.0	-67.68	299.83	-0.76	-68.44
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962585	0	35	0.0	-44.34	299.38	1.76	-42.58
C#CCNCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962585	1	34	-1.0	-50.97	296.41	0.39	-50.58
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)C1	REAL250004962586	0	38	0.0	-71.20	321.12	-0.63	-71.83
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN=C(CN)N=C2)C1	REAL250004962586	1	37	-1.0	-48.13	317.36	-1.05	-49.18
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)C1	REAL250004962587	0	36	-1.0	-50.38	304.95	0.94	-49.44
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)C1	REAL250004962588	0	36	-1.0	-60.67	308.13	0.42	-60.25
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962589	0	39	-1.0	-55.59	320.78	2.59	-53.00
CC1CCC(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)C1	REAL250004962590	0	44	0.0	-63.12	344.65	0.84	-62.28
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962591	0	44	-1.0	-47.67	345.58	1.50	-46.17
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962591	1	45	0.0	-46.52	345.72	2.02	-44.50
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962592	0	42	0.0	-41.65	332.92	2.70	-38.95
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CCC1	REAL250004962593	0	40	0.0	-50.56	311.10	2.10	-48.46
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962594	0	39	0.0	-41.16	310.52	1.76	-39.40
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962595	0	42	0.0	-40.71	332.02	2.52	-38.19
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962596	0	40	0.0	-39.32	321.97	2.45	-36.87
CC1CCC(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)C1	REAL250004962597	0	41	0.0	-71.02	324.50	1.10	-69.92
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)C1	REAL250004962598	0	43	0.0	-58.52	328.91	2.40	-56.12
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C1	REAL250004962599	0	40	0.0	-65.97	313.96	1.84	-64.13
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C1	REAL250004962600	0	38	0.0	-65.43	305.17	0.54	-64.89
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)C1	REAL250004962600	1	37	-1.0	-53.31	302.01	-0.81	-54.12
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)C1	REAL250004962601	0	35	-1.0	-58.48	300.66	0.96	-57.52
CC1CCC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C1	REAL250004962602	0	40	0.0	-45.25	313.44	0.98	-44.27
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)C1	REAL250004962603	0	41	0.0	-46.18	318.63	0.29	-45.89
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CNCCO2)C1	REAL250004962603	1	40	-1.0	-47.71	315.77	-1.08	-48.79
CC1CCC(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)C1	REAL250004962604	0	39	-1.0	-47.40	319.96	1.08	-46.32
CC1CCC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C1	REAL250004962604	1	40	0.0	-44.54	322.60	1.33	-43.21
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)C1	REAL250004962605	0	43	0.0	-66.90	337.01	2.64	-64.26
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)C1	REAL250004962606	0	34	-1.0	-56.67	295.38	-0.92	-57.59
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962607	0	42	-1.0	-47.18	344.45	1.69	-45.49
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962607	1	43	0.0	-46.06	345.59	1.98	-44.08
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C1	REAL250004962608	0	38	0.0	-65.53	305.17	0.53	-65.00
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)C1	REAL250004962608	1	37	-1.0	-53.05	302.08	-0.82	-53.87
CC1CCC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)C1	REAL250004962609	0	45	0.0	-41.05	337.43	1.72	-39.33
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)C1	REAL250004962610	0	43	0.0	-57.54	326.20	2.30	-55.24
CC1CCC(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)C1	REAL250004962611	0	39	-1.0	-48.03	314.65	0.81	-47.22
CC1CCC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C1	REAL250004962611	1	40	0.0	-46.38	317.51	1.12	-45.26
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962612	0	39	0.0	-57.51	310.90	1.64	-55.87
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2N)C1	REAL250004962613	0	39	-1.0	-50.36	324.31	2.66	-47.70
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962614	0	39	0.0	-43.25	306.77	1.87	-41.38
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C1	REAL250004962615	0	37	0.0	-67.51	297.79	0.26	-67.25
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)C1	REAL250004962616	0	43	0.0	-50.66	325.31	2.61	-48.05
CC1CCC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C1	REAL250004962617	0	39	0.0	-63.49	305.45	0.40	-63.09
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)C1	REAL250004962618	0	35	-1.0	-60.01	300.52	0.09	-59.92
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])C1	REAL250004962619	0	40	0.0	-43.91	321.99	2.17	-41.74
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)C1	REAL250004962620	0	43	0.0	-71.31	324.37	2.30	-69.01
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)C1	REAL250004962621	0	43	0.0	-45.55	326.34	2.40	-43.15
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)C1	REAL250004962622	0	43	0.0	-58.31	322.51	2.49	-55.82
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)C1	REAL250004962623	0	39	0.0	-70.09	325.82	0.30	-69.79
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=NC(CN)=C2)C1	REAL250004962623	1	38	-1.0	-52.76	322.35	-0.10	-52.86
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962624	0	42	0.0	-68.00	336.50	2.55	-65.45
CC1CCC(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=N2)C1	REAL250004962625	0	38	-1.0	-58.31	321.22	0.96	-57.35
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)=C1	REAL250004962626	0	39	-1.0	-57.08	324.67	2.89	-54.19
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962627	0	44	-1.0	-50.94	347.26	1.61	-49.33
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962627	1	45	0.0	-45.70	350.34	1.94	-43.76
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])C1	REAL250004962628	0	43	0.0	-64.69	333.93	1.55	-63.14
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)C1	REAL250004962629	0	45	0.0	-40.67	337.73	1.70	-38.97
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)C1	REAL250004962630	0	34	-1.0	-44.80	291.10	-0.28	-45.08
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)C1	REAL250004962630	1	35	0.0	-39.89	293.52	1.08	-38.81
CC1CCC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C1	REAL250004962631	0	40	0.0	-44.81	309.45	1.91	-42.90
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)C1	REAL250004962632	0	36	-1.0	-51.89	301.66	-4.34	-56.23
CC1CCC(S(=O)(=O)[N-]C(=O)C2(N)CCC(C)C2)C1	REAL250004962633	0	42	-1.0	-49.51	328.35	1.24	-48.27
CC1CCC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)C1	REAL250004962633	1	43	0.0	-53.83	331.81	1.52	-52.31
CC1CCC(S(=O)(=O)[N-]C(=O)C(N)C2CCOC2)C1	REAL250004962634	0	40	-1.0	-49.43	321.49	-1.08	-50.51
CC1CCC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)C1	REAL250004962634	1	41	0.0	-47.84	319.23	-0.72	-48.56
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962635	0	45	0.0	-42.03	342.34	1.86	-40.17
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962636	0	38	-1.0	-49.01	319.44	-0.46	-49.47
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C1	REAL250004962637	0	38	0.0	-40.93	300.82	-1.54	-42.47
CC1CCC(S(=O)(=O)[N-]C(=O)C2C3NCCOC32)C1	REAL250004962638	0	38	-1.0	-50.84	309.05	-1.13	-51.97
CC1CCC(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)C1	REAL250004962638	1	39	0.0	-51.60	301.63	0.79	-50.81
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962639	0	40	0.0	-41.12	322.12	-0.97	-42.09
CC1CCC(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)C1	REAL250004962640	0	41	0.0	-58.90	320.80	2.54	-56.36
CC1CCC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C1	REAL250004962641	0	36	-1.0	-47.78	295.46	0.47	-47.31
CC1CCC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C1	REAL250004962641	1	37	0.0	-46.62	296.78	0.76	-45.86
CC1CCC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2C)C1	REAL250004962642	0	42	-1.0	-52.72	325.46	1.18	-51.54
CC1CCC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)C1	REAL250004962642	1	43	0.0	-54.41	328.52	1.55	-52.86
CC1CCC(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)C1	REAL250004962643	0	43	0.0	-61.05	329.08	2.02	-59.03
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)C1	REAL250004962644	0	39	0.0	-77.37	325.50	0.32	-77.05
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004962645	0	40	-1.0	-54.90	325.31	-0.92	-55.82
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004962645	1	41	0.0	-50.70	328.12	-0.69	-51.39
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)C1	REAL250004962646	0	41	0.0	-64.68	317.97	-0.10	-64.78
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962647	0	39	0.0	-69.11	310.44	0.39	-68.72
CC1CCC(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)C1	REAL250004962648	0	43	0.0	-60.50	337.17	2.89	-57.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)CC1	REAL250004962649	0	37	0.0	-51.43	299.81	1.63	-49.80
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962650	0	41	-1.0	-50.79	329.40	1.05	-49.74
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962650	1	42	0.0	-45.68	332.49	1.38	-44.30
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)C1	REAL250004962651	0	35	-1.0	-52.78	300.00	1.08	-51.70
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@]2(N)CC[C@H](O)C2)C1	REAL250004962652	0	40	-1.0	-53.99	320.54	-2.66	-56.65
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)C1	REAL250004962652	1	41	0.0	-52.67	324.86	-2.44	-55.11
CC1CCC(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)C1	REAL250004962653	0	39	-1.0	-51.77	315.46	0.56	-51.21
CC1CCC(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)C1	REAL250004962654	0	39	0.0	-47.48	311.58	-0.28	-47.76
CC1CCC(S(=O)(=O)[N-]C(=O)C23COC(CN2)C3)C1	REAL250004962654	1	38	-1.0	-50.75	307.44	-1.46	-52.21
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C1	REAL250004962655	0	40	0.0	-68.53	314.10	0.84	-67.69
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C1	REAL250004962656	0	35	0.0	-68.26	288.68	0.98	-67.28
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C1	REAL250004962657	0	38	0.0	-67.39	304.10	1.86	-65.53
C=CCC(N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962658	0	36	-1.0	-47.15	301.96	0.09	-47.06
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962658	1	37	0.0	-45.02	303.02	0.41	-44.61
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962659	0	36	-1.0	-51.63	297.45	-3.63	-55.26
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962660	0	36	-1.0	-51.63	297.45	-3.63	-55.26
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C1	REAL250004962661	0	40	0.0	-62.39	313.07	1.84	-60.55
CC1CCC(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)C1	REAL250004962662	0	41	0.0	-70.50	330.28	1.46	-69.04
CC1CCC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)C1	REAL250004962663	0	37	0.0	-53.05	309.80	0.13	-52.92
CC1CCC(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)C1	REAL250004962663	1	36	-1.0	-55.84	306.35	-0.28	-56.12
CC1CCC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)C1	REAL250004962664	0	43	0.0	-63.53	333.27	2.43	-61.10
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962665	0	37	-1.0	-48.39	311.25	2.06	-46.33
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004962666	0	40	-1.0	-51.11	323.52	-0.56	-51.67
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2CCC(C)C2)C1	REAL250004962666	1	41	0.0	-50.43	328.76	-0.73	-51.16
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)C1	REAL250004962667	0	43	0.0	-43.54	323.30	2.55	-40.99
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)C1	REAL250004962668	0	43	0.0	-63.09	333.48	2.40	-60.69
CC1CCC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])C1	REAL250004962669	0	37	0.0	-76.15	316.30	0.46	-75.69
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C1	REAL250004962670	0	40	0.0	-41.81	318.57	1.41	-40.40
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C1	REAL250004962671	0	40	0.0	-41.80	318.56	1.41	-40.39
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)C1	REAL250004962672	0	40	0.0	-42.09	320.40	2.08	-40.01
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)C1	REAL250004962673	0	43	0.0	-43.38	327.50	2.64	-40.74
CC1CCC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)C1	REAL250004962674	0	37	0.0	-50.09	308.20	0.06	-50.03
CC1CCC(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)C1	REAL250004962675	0	43	0.0	-40.74	333.85	2.61	-38.13
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962676	0	41	-1.0	-49.36	318.55	0.78	-48.58
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962676	1	42	0.0	-49.91	319.17	1.01	-48.90
CC1CCC(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)C1	REAL250004962677	0	40	0.0	-57.49	318.08	1.92	-55.57
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)C1	REAL250004962678	0	43	0.0	-45.76	326.67	2.43	-43.33
CC1CCC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])C1	REAL250004962679	0	40	0.0	-68.96	326.53	-0.72	-69.68
CC1CCC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)C1	REAL250004962680	0	41	0.0	-44.28	322.38	2.68	-41.60
CC1CCC(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)C1	REAL250004962681	0	36	-1.0	-55.89	308.48	0.01	-55.88
CC1CCC(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)C1	REAL250004962682	0	41	0.0	-70.04	329.85	1.43	-68.61
CC1CCC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C1	REAL250004962683	0	40	0.0	-68.85	322.21	1.08	-67.77
CC1CCC(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)C1	REAL250004962684	0	43	0.0	-74.41	341.41	1.80	-72.61
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C1	REAL250004962685	0	40	0.0	-71.25	318.61	0.96	-70.29
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C1	REAL250004962686	0	40	0.0	-54.94	313.80	0.78	-54.16
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962687	0	38	-1.0	-49.18	321.91	-0.36	-49.54
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962687	1	39	0.0	-39.00	323.19	-0.02	-39.02
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)C1	REAL250004962688	0	43	0.0	-38.45	333.75	2.80	-35.65
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962689	0	42	0.0	-65.17	329.68	1.43	-63.74
CC1CCC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C1	REAL250004962690	0	40	0.0	-65.26	320.47	1.31	-63.95
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962691	0	39	0.0	-54.32	315.19	1.82	-52.50
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)C1	REAL250004962692	0	43	0.0	-68.96	333.72	1.48	-67.48
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962693	0	39	-1.0	-53.55	316.88	-1.32	-54.87
CC(C(=O)[N-]S(=O)(=O)C1CCC(C)C1)C1CC[NH2+]C1	REAL250004962694	0	43	0.0	-67.35	331.09	2.28	-65.07
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)C1	REAL250004962695	0	43	0.0	-42.83	334.85	2.28	-40.55
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)C1	REAL250004962696	0	43	0.0	-42.91	334.84	2.30	-40.61
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)C1	REAL250004962697	0	41	0.0	-51.79	322.72	-0.39	-52.18
CC1CCC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)C1	REAL250004962698	0	37	-1.0	-51.65	302.01	0.62	-51.03
CC1CCC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C1	REAL250004962698	1	38	0.0	-52.26	305.34	0.86	-51.40
CC1CCC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C1	REAL250004962699	0	36	0.0	-68.03	299.74	-0.07	-68.10
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962700	0	45	0.0	-57.04	342.45	2.19	-54.85
CC1CCC(S(=O)(=O)[N-]C(=O)C(N)C2CCCC2)C1	REAL250004962701	0	42	-1.0	-48.62	327.96	1.52	-47.10
CC1CCC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)C1	REAL250004962701	1	43	0.0	-45.94	328.88	1.76	-44.18
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)C1	REAL250004962702	0	36	-1.0	-59.67	305.93	-0.20	-59.87
CC1CCC(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)C1	REAL250004962703	0	43	0.0	-67.77	334.08	1.34	-66.43
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962704	0	42	-1.0	-51.78	342.22	-0.43	-52.21
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962704	1	43	0.0	-47.72	345.31	-0.10	-47.82
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)C1	REAL250004962705	0	43	0.0	-42.85	334.95	2.31	-40.54
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)C1	REAL250004962706	0	41	0.0	-67.68	327.25	-0.73	-68.41
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962707	0	40	0.0	-53.84	327.99	2.37	-51.47
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)C1	REAL250004962708	0	43	0.0	-67.73	330.33	2.53	-65.20
CC1CCC(S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C)C1	REAL250004962709	0	44	-1.0	-47.45	341.56	1.81	-45.64
CC1CCC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)C1	REAL250004962709	1	45	0.0	-43.21	339.58	1.85	-41.36
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)C1	REAL250004962710	0	43	0.0	-69.07	333.37	1.47	-67.60
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962711	0	42	-1.0	-54.66	336.05	2.07	-52.59
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)C1	REAL250004962712	0	39	0.0	-84.13	326.41	0.23	-83.90
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962713	0	33	-1.0	-53.70	280.47	0.04	-53.66
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)C1	REAL250004962714	0	35	-1.0	-54.79	304.45	-0.94	-55.73
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)C1	REAL250004962714	1	36	0.0	-84.36	307.91	-0.53	-84.89
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C1	REAL250004962715	0	40	0.0	-61.88	315.65	0.81	-61.07
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962716	0	39	-1.0	-48.62	324.47	0.88	-47.74
CC1CCC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C1	REAL250004962717	0	38	0.0	-69.45	310.00	0.98	-68.47
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962718	0	33	-1.0	-53.70	280.47	0.04	-53.66
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C#N)CCCNC2)C1	REAL250004962719	0	40	-1.0	-46.25	325.35	0.43	-45.82
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)C1	REAL250004962719	1	41	0.0	-55.78	328.32	1.74	-54.04
CC1CCC(S(=O)(=O)[N-]C(=O)CCCON)C1	REAL250004962720	0	36	-1.0	-51.99	303.01	-0.08	-52.07
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962721	0	45	0.0	-43.59	346.15	1.82	-41.77
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)C1	REAL250004962722	0	41	0.0	-48.89	319.43	1.04	-47.85
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CNC[C@@H](C)O2)C1	REAL250004962722	1	40	-1.0	-53.14	316.99	-0.19	-53.33
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)C1	REAL250004962723	0	37	0.0	-70.64	312.16	-1.64	-72.28
CC1CCC(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)C1	REAL250004962723	1	37	0.0	-86.99	312.06	-1.64	-88.63
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)C1	REAL250004962723	1	36	-1.0	-49.15	308.70	-2.04	-51.19
CC1CCC(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)C1	REAL250004962724	0	43	0.0	-38.91	330.50	2.81	-36.10
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962725	0	36	-1.0	-48.66	300.81	-2.18	-50.84
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962726	0	42	0.0	-40.71	321.37	1.30	-39.41
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962727	0	42	0.0	-42.04	324.32	1.22	-40.82
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)C1	REAL250004962728	0	43	0.0	-38.93	330.64	2.83	-36.10
CC1CCC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)C1	REAL250004962729	0	41	0.0	-49.72	325.87	2.04	-47.68
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962730	0	45	0.0	-42.33	346.29	1.95	-40.38
CC1CCC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)C1	REAL250004962731	0	43	0.0	-67.16	330.81	2.54	-64.62
CC1CCC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)C1	REAL250004962732	0	36	-1.0	-54.25	296.92	0.81	-53.44
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)C1	REAL250004962733	0	41	0.0	-64.09	324.55	2.26	-61.83
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])C1	REAL250004962734	0	41	0.0	-45.08	314.15	-0.84	-45.92
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962735	0	39	0.0	-42.11	307.64	0.68	-41.43
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962736	0	39	0.0	-42.19	307.67	0.71	-41.48
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C1	REAL250004962737	0	40	0.0	-55.16	313.99	0.82	-54.34
CC1CCC(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)C1	REAL250004962738	0	39	0.0	-75.97	316.18	-1.35	-77.32
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962739	0	39	-1.0	-48.71	331.78	0.84	-47.87
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C1	REAL250004962740	0	32	-1.0	-43.92	274.21	-1.16	-45.08
CCOCC(N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962741	0	39	-1.0	-48.74	322.96	-1.17	-49.91
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962742	0	38	-1.0	-50.88	307.90	0.27	-50.61
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962742	1	39	0.0	-45.80	310.99	0.60	-45.20
CC1CCC(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)C1	REAL250004962743	0	43	0.0	-55.87	328.59	2.15	-53.72
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CCC(C)C1	REAL250004962744	0	39	0.0	-62.53	315.61	0.44	-62.09
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C1	REAL250004962745	0	40	0.0	-42.96	315.73	1.33	-41.63
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)C1	REAL250004962746	0	41	0.0	-58.72	320.69	1.13	-57.59
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)C1	REAL250004962747	0	41	0.0	-69.25	320.26	2.22	-67.03
CC1CCC(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)C1	REAL250004962748	0	41	0.0	-68.17	325.48	-0.75	-68.92
CC1CCC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)C1	REAL250004962749	0	41	0.0	-70.91	319.03	2.57	-68.34
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C1	REAL250004962750	0	40	0.0	-68.93	316.31	0.78	-68.15
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)C1	REAL250004962751	0	41	0.0	-70.31	326.92	1.68	-68.63
CC1CCC(S(=O)(=O)[N-]C(=O)C2=COC3=C2CNC3)C1	REAL250004962752	0	37	-1.0	-57.10	312.94	-0.07	-57.17
CC1CCC(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)C1	REAL250004962752	1	38	0.0	-71.83	316.41	1.44	-70.39
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)C1	REAL250004962753	0	43	0.0	-55.89	329.39	2.15	-53.74
CC1CCC(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)C1	REAL250004962754	0	43	0.0	-67.48	337.24	1.48	-66.00
CC1CCC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)C1	REAL250004962755	0	41	0.0	-57.10	319.82	2.16	-54.94
CC1CCC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)C1	REAL250004962756	0	41	0.0	-57.01	323.94	2.28	-54.73
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)C1	REAL250004962757	0	40	0.0	-80.26	323.36	1.00	-79.26
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)C1	REAL250004962758	0	40	0.0	-70.42	324.88	1.06	-69.36
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C1	REAL250004962759	0	38	0.0	-78.29	309.03	1.01	-77.28
CC1CCC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C1	REAL250004962760	0	38	0.0	-59.33	304.14	1.67	-57.66
CC1CCC(S(=O)(=O)[N-]C(=O)C2(N)CC(F)(F)C2)C1	REAL250004962761	0	36	-1.0	-48.80	302.32	0.25	-48.55
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2NCCO[C@H]2C)C1	REAL250004962762	0	40	-1.0	-48.63	317.91	-0.64	-49.27
CC1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)C1	REAL250004962762	1	41	0.0	-40.39	321.09	0.67	-39.72
CC1CCC(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)C1	REAL250004962763	0	41	0.0	-42.23	316.95	2.31	-39.92
CC1CCC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C1	REAL250004962764	0	40	0.0	-59.74	314.96	1.74	-58.00
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962765	0	44	-1.0	-48.53	357.63	2.07	-46.46
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962765	1	45	0.0	-43.71	360.54	2.36	-41.35
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962766	0	44	-1.0	-48.39	357.44	2.03	-46.36
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962766	1	45	0.0	-43.71	360.55	2.36	-41.35
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962767	0	45	0.0	-41.35	360.98	2.71	-38.64
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962768	0	43	0.0	-40.01	346.49	3.29	-36.72
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962769	0	45	0.0	-41.38	360.98	2.71	-38.67
O=C([N-]S(=O)(=O)CCCCC1CC1)C12CC(C1)C[NH2+]2	REAL250004962770	0	41	0.0	-49.06	336.56	2.81	-46.25
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962771	0	42	-1.0	-48.12	353.12	2.10	-46.02
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962771	1	43	0.0	-45.13	356.20	2.43	-42.70
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962772	0	43	0.0	-56.17	342.20	2.88	-53.29
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962773	0	42	0.0	-67.56	339.06	1.72	-65.84
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCCCC2CC2)CC1	REAL250004962774	0	40	0.0	-48.09	333.50	1.60	-46.49
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962775	0	42	0.0	-41.08	337.44	1.66	-39.42
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCCCC2CC2)C1	REAL250004962776	0	41	0.0	-79.36	341.18	2.16	-77.20
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962777	0	43	0.0	-45.24	348.04	2.59	-42.65
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCCCC2CC2)C1	REAL250004962778	0	43	0.0	-59.46	351.25	3.29	-56.17
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962779	0	43	0.0	-68.92	351.57	1.05	-67.87
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCCCC2CC2)CC1	REAL250004962780	0	43	0.0	-58.58	352.16	2.31	-56.27
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCCCC2CC2)C1	REAL250004962781	0	43	0.0	-70.55	351.42	2.30	-68.25
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962782	0	43	0.0	-39.46	342.05	2.33	-37.13
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962783	0	40	0.0	-56.51	330.27	1.70	-54.81
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004962784	0	41	0.0	-43.93	332.02	2.93	-41.00
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962785	0	41	0.0	-47.39	333.18	1.44	-45.95
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004962786	0	41	0.0	-41.72	328.80	2.86	-38.86
O=C([N-]S(=O)(=O)CCCCC1CC1)C1CCC[NH2+]1	REAL250004962787	0	40	0.0	-41.18	326.78	2.56	-38.62
O=C([N-]S(=O)(=O)CCCCC1CC1)C1CC[NH2+]CC1	REAL250004962788	0	43	0.0	-65.48	344.96	3.11	-62.37
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCCC2CC2)=C1	REAL250004962789	0	39	-1.0	-54.27	337.16	3.24	-51.03
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCCCC2CC2)C=C1	REAL250004962790	0	39	-1.0	-54.89	337.04	3.26	-51.63
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962791	0	39	0.0	-65.62	325.38	1.11	-64.51
O=C([N-]S(=O)(=O)CCCCC1CC1)C1CCC[NH2+]C1	REAL250004962792	0	43	0.0	-61.01	344.84	3.09	-57.92
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962793	0	41	-1.0	-45.35	335.62	1.41	-43.94
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962793	1	42	0.0	-44.79	336.70	1.70	-43.09
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962794	0	44	-1.0	-45.14	359.46	2.07	-43.07
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962794	1	45	0.0	-43.73	360.54	2.36	-41.37
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962795	0	42	0.0	-71.04	346.88	1.90	-69.14
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962796	0	39	-1.0	-49.52	334.06	-3.07	-52.59
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962797	0	38	-1.0	-44.80	320.76	0.80	-44.00
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962797	1	39	0.0	-44.05	321.89	1.10	-42.95
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962798	0	39	-1.0	-50.09	332.45	3.54	-46.55
NOCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962799	0	33	-1.0	-49.76	292.66	0.60	-49.16
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962800	0	44	-1.0	-45.16	351.39	2.23	-42.93
NC1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CCCC1	REAL250004962801	0	42	-1.0	-47.65	341.86	1.98	-45.67
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CCCC1	REAL250004962801	1	43	0.0	-51.88	345.78	2.18	-49.70
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962802	0	45	0.0	-73.12	368.37	2.68	-70.44
NC1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CC1	REAL250004962803	0	36	-1.0	-46.77	309.78	0.90	-45.87
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962804	0	39	0.0	-55.11	325.62	2.19	-52.92
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004962805	0	41	0.0	-38.69	335.44	3.25	-35.44
CC(N)(C(=O)[N-]S(=O)(=O)CCCCC1CC1)C1CC1	REAL250004962806	0	42	-1.0	-47.06	345.55	2.38	-44.68
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCCCC1CC1)C1CC1	REAL250004962806	1	43	0.0	-49.56	346.45	2.66	-46.90
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962807	0	39	0.0	-42.27	321.03	1.14	-41.13
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962808	0	44	-1.0	-46.52	357.89	2.23	-44.29
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962808	1	45	0.0	-48.07	358.57	2.43	-45.64
O=C([N-]S(=O)(=O)CCCCC1CC1)C1CC[NH2+]C1	REAL250004962809	0	40	0.0	-54.41	326.12	2.32	-52.09
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962810	0	40	0.0	-65.49	341.29	-1.82	-67.31
NCC(=O)NCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962810	1	39	-1.0	-45.54	337.99	-2.23	-47.77
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962811	0	43	0.0	-41.07	357.42	4.05	-37.02
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962812	0	43	0.0	-51.60	357.29	3.76	-47.84
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962813	0	42	0.0	-39.28	342.91	3.01	-36.27
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962814	0	45	0.0	-51.72	364.47	3.58	-48.14
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962815	0	40	0.0	-39.19	335.74	3.20	-35.99
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@H]1CCCC[NH2+]1	REAL250004962816	0	43	0.0	-39.80	344.95	3.38	-36.42
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962817	0	39	0.0	-41.59	320.95	2.17	-39.42
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962818	0	41	-1.0	-48.19	334.91	1.72	-46.47
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962818	1	42	0.0	-44.31	338.01	2.05	-42.26
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@@H]1CCC[NH2+]1	REAL250004962819	0	40	0.0	-41.41	326.03	2.53	-38.88
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@@H]1CCCC[NH2+]1	REAL250004962820	0	43	0.0	-39.84	344.93	3.38	-36.46
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962821	0	41	-1.0	-45.34	335.62	1.41	-43.93
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962821	1	42	0.0	-44.78	336.69	1.70	-43.08
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962822	0	44	-1.0	-44.89	354.94	2.40	-42.49
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962822	1	45	0.0	-44.31	356.02	2.68	-41.63
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004962823	0	41	0.0	-70.31	338.87	3.16	-67.15
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962824	0	43	0.0	-38.84	346.49	3.42	-35.42
O=C([N-]S(=O)(=O)CCCCC1CC1)C1C[NH2+]CCO1	REAL250004962825	0	41	0.0	-64.07	337.03	1.81	-62.26
O=C([N-]S(=O)(=O)CCCCC1CC1)C1CNCCO1	REAL250004962825	1	40	-1.0	-51.23	333.86	0.45	-50.78
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962826	0	39	0.0	-41.18	325.75	2.49	-38.69
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCCCC2CC2)C1	REAL250004962827	0	40	0.0	-65.58	330.19	1.53	-64.05
CCCC(N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962828	0	41	-1.0	-48.26	340.30	1.54	-46.72
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962828	1	42	0.0	-44.41	343.39	1.87	-42.54
O=C([N-]S(=O)(=O)CCCCC1CC1)C1CSCN1	REAL250004962829	0	37	-1.0	-46.40	325.47	1.00	-45.40
O=C([N-]S(=O)(=O)CCCCC1CC1)C1CSC[NH2+]1	REAL250004962829	1	38	0.0	-40.60	327.83	2.35	-38.25
COCCC(N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962830	0	42	-1.0	-49.17	352.48	-0.17	-49.34
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962830	1	43	0.0	-46.52	355.57	0.16	-46.36
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962831	0	39	0.0	-41.60	320.95	2.16	-39.44
CCCCC(N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962832	0	44	-1.0	-44.85	363.76	2.35	-42.50
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962832	1	45	0.0	-44.30	364.89	2.65	-41.65
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962833	0	39	0.0	-60.90	321.27	1.00	-59.90
CC1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CC[NH2+]C1	REAL250004962834	0	43	0.0	-55.50	345.50	2.83	-52.67
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962835	0	39	0.0	-42.25	321.03	1.14	-41.11
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962836	0	39	0.0	-42.29	321.03	1.14	-41.15
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962837	0	45	0.0	-39.80	353.22	2.56	-37.24
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCCCC2CC2)C=N1	REAL250004962838	0	38	-1.0	-51.58	332.03	2.34	-49.24
NC1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CCC1	REAL250004962839	0	39	-1.0	-49.71	324.28	1.38	-48.33
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CCC1	REAL250004962839	1	40	0.0	-51.95	327.10	1.63	-50.32
O=C([N-]S(=O)(=O)CCCCC1CC1)C1COCCN1	REAL250004962840	0	40	-1.0	-47.03	333.83	-0.35	-47.38
CC1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CCC[NH2+]1	REAL250004962841	0	43	0.0	-46.36	345.39	3.10	-43.26
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@@H]1COCCN1	REAL250004962842	0	40	-1.0	-47.04	333.83	-0.35	-47.39
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962843	0	40	0.0	-61.90	337.68	0.67	-61.23
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962844	0	45	0.0	-62.65	359.74	2.29	-60.36
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962845	0	42	0.0	-64.47	343.35	1.84	-62.63
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962846	0	42	0.0	-39.94	336.30	1.72	-38.22
O=C([N-]S(=O)(=O)CCCCC1CC1)C1(F)CC[NH2+]C1	REAL250004962847	0	40	0.0	-54.74	332.24	2.36	-52.38
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962848	0	38	-1.0	-44.80	320.76	0.80	-44.00
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962848	1	39	0.0	-44.06	321.89	1.10	-42.96
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCCCC1CC1)C1CC1	REAL250004962849	0	43	0.0	-40.23	346.79	2.89	-37.34
COCC(N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962850	0	39	-1.0	-44.10	333.73	-0.98	-45.08
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962851	0	38	-1.0	-44.22	332.21	1.23	-42.99
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962852	0	45	0.0	-68.16	350.32	2.24	-65.92
CC1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)C[NH2+]C1	REAL250004962853	0	40	0.0	-54.38	328.64	2.04	-52.34
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962854	0	40	0.0	-63.21	336.20	0.40	-62.81
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962855	0	38	0.0	-43.17	331.50	2.98	-40.19
C#CCNCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962855	1	37	-1.0	-48.45	328.52	1.62	-46.83
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962856	0	45	0.0	-40.44	365.03	3.93	-36.51
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CCC1	REAL250004962857	0	43	0.0	-49.26	345.12	3.35	-45.91
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962858	0	42	0.0	-39.85	342.63	3.00	-36.85
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962859	0	45	0.0	-39.45	364.13	3.76	-35.69
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962860	0	43	0.0	-37.89	354.38	3.72	-34.17
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962861	0	43	0.0	-64.00	346.38	3.11	-60.89
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@@H]1C[NH2+]CCO1	REAL250004962862	0	41	0.0	-64.10	337.02	1.81	-62.29
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@@H]1CNCCO1	REAL250004962862	1	40	-1.0	-51.25	333.86	0.45	-50.80
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCCC2CC2)=N1	REAL250004962863	0	38	-1.0	-55.77	333.07	2.23	-53.54
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCCCC2CC2)CCC1	REAL250004962864	0	43	0.0	-43.91	345.84	2.25	-41.66
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962865	0	42	-1.0	-44.87	352.88	2.30	-42.57
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962865	1	43	0.0	-43.11	355.00	2.61	-40.50
NC1=CN=C(C(=O)[N-]S(=O)(=O)CCCCC2CC2)C=N1	REAL250004962866	0	37	-1.0	-54.14	327.78	0.36	-53.78
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@H]1C[NH2+]CCO1	REAL250004962867	0	41	0.0	-64.08	337.03	1.81	-62.27
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@H]1CNCCO1	REAL250004962867	1	40	-1.0	-51.36	333.84	0.45	-50.91
NC(C(=O)[N-]S(=O)(=O)CCCCC1CC1)C1CCC1	REAL250004962868	0	42	-1.0	-45.53	347.25	2.08	-43.45
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCCC1CC1)C1CCC1	REAL250004962868	1	43	0.0	-47.20	344.12	2.47	-44.73
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962869	0	42	0.0	-55.88	343.01	2.88	-53.00
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962870	0	42	0.0	-40.48	338.19	2.92	-37.56
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCCCC2CC2)C1	REAL250004962871	0	40	0.0	-65.60	330.25	1.53	-64.07
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962872	0	42	0.0	-61.94	337.56	1.64	-60.30
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCCCC2CC2)N=C1	REAL250004962873	0	38	-1.0	-57.37	332.93	1.36	-56.01
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962874	0	45	0.0	-65.93	368.62	3.78	-62.15
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@@H]1CSCN1	REAL250004962875	0	37	-1.0	-42.55	323.35	0.99	-41.56
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@@H]1CSC[NH2+]1	REAL250004962875	1	38	0.0	-40.58	327.82	2.35	-38.23
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962876	0	43	0.0	-43.41	341.88	3.16	-40.25
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962877	0	39	-1.0	-47.83	336.54	-3.09	-50.92
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962878	0	41	0.0	-39.66	333.14	-0.29	-39.95
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962879	0	43	0.0	-40.13	353.93	0.27	-39.86
NC(C(=O)[N-]S(=O)(=O)CCCCC1CC1)C1CC1	REAL250004962880	0	39	-1.0	-45.39	327.86	1.74	-43.65
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCCC1CC1)C1CC1	REAL250004962880	1	40	0.0	-47.01	329.45	1.83	-45.18
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962881	0	42	0.0	-67.26	342.55	1.63	-65.63
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962882	0	39	0.0	-41.59	320.95	2.16	-39.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CC1	REAL250004962883	0	40	0.0	-49.47	332.22	2.90	-46.57
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962884	0	44	-1.0	-44.85	363.75	2.35	-42.50
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962884	1	45	0.0	-44.32	364.89	2.65	-41.67
NC1=CC(C(=O)[N-]S(=O)(=O)CCCCC2CC2)=CC=N1	REAL250004962885	0	38	-1.0	-50.26	332.41	2.35	-47.91
CC1(C(N)C(=O)[N-]S(=O)(=O)CCCCC2CC2)CC1	REAL250004962886	0	42	-1.0	-45.87	349.16	1.83	-44.04
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCCC2CC2)C1	REAL250004962887	0	43	0.0	-66.70	346.62	2.11	-64.59
O=C([N-]S(=O)(=O)CCCCC1CC1)C1=CC[NH2+]C1	REAL250004962888	0	38	0.0	-66.11	321.09	2.26	-63.85
O=C([N-]S(=O)(=O)CCCCC1CC1)C1=CCC[NH2+]C1	REAL250004962889	0	41	0.0	-65.60	336.27	3.15	-62.45
C=CCC(N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962890	0	39	-1.0	-44.65	334.07	1.31	-43.34
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962890	1	40	0.0	-41.77	336.21	1.62	-40.15
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962891	0	39	-1.0	-46.88	328.00	-2.15	-49.03
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962892	0	39	-1.0	-46.88	328.00	-2.15	-49.03
O=C([N-]S(=O)(=O)CCCCC1CC1)[C@H]1CCC[NH2+]C1	REAL250004962893	0	43	0.0	-61.02	344.83	3.09	-57.93
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962894	0	40	0.0	-74.12	348.41	1.69	-72.43
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCCCC1CC1)C1CC1	REAL250004962895	0	43	0.0	-40.24	346.78	2.89	-37.35
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCCCC1CC1)C1CC1	REAL250004962896	0	43	0.0	-40.22	347.28	2.88	-37.34
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962897	0	44	-1.0	-49.60	348.97	1.87	-47.73
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962897	1	45	0.0	-48.22	351.28	2.25	-45.97
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962898	0	43	0.0	-66.94	358.63	0.51	-66.43
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962899	0	43	0.0	-66.81	354.31	2.32	-64.49
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCCCC2CC2)C1	REAL250004962900	0	43	0.0	-69.27	351.02	2.23	-67.04
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CCC1	REAL250004962901	0	43	0.0	-55.02	348.05	2.11	-52.91
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962902	0	45	0.0	-63.32	361.80	2.66	-60.66
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCCCC2CC2)CC1	REAL250004962903	0	43	0.0	-63.65	352.28	2.56	-61.09
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962904	0	42	0.0	-52.67	347.30	3.04	-49.63
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962905	0	42	-1.0	-47.45	351.23	-0.01	-47.46
NC1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CC=CC1	REAL250004962906	0	40	-1.0	-47.29	334.41	1.84	-45.45
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CC=CC1	REAL250004962906	1	41	0.0	-50.34	337.75	2.13	-48.21
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962907	0	39	0.0	-66.24	331.85	1.16	-65.08
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962908	0	43	0.0	-52.23	360.10	3.60	-48.63
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962909	0	36	-1.0	-51.20	312.87	1.32	-49.88
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962910	0	43	0.0	-60.16	347.74	2.04	-58.12
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCCCC3CC3)C[C@@H]12	REAL250004962911	0	41	0.0	-67.53	342.49	2.25	-65.28
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962912	0	36	-1.0	-49.77	313.57	1.30	-48.47
NOCCCC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962913	0	39	-1.0	-49.40	335.11	1.15	-48.25
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962914	0	39	-1.0	-46.19	333.21	-0.91	-47.10
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962915	0	45	0.0	-41.17	356.14	2.45	-38.72
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962916	0	45	0.0	-41.12	356.14	2.46	-38.66
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962917	0	39	-1.0	-51.79	329.03	2.05	-49.74
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962918	0	42	0.0	-41.29	339.48	1.94	-39.35
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962919	0	42	0.0	-41.31	339.48	1.94	-39.37
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962920	0	43	0.0	-58.71	345.71	2.18	-56.53
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962921	0	35	-1.0	-41.72	306.61	0.11	-41.61
CCOCC(N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962922	0	42	-1.0	-44.21	355.59	-0.01	-44.22
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962923	0	41	-1.0	-44.91	342.25	1.57	-43.34
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962923	1	42	0.0	-44.44	343.39	1.87	-42.57
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962924	0	42	0.0	-67.45	343.48	1.72	-65.73
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962925	0	43	0.0	-47.60	346.84	2.58	-45.02
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCCC1CC1	REAL250004962926	0	37	0.0	-62.75	314.23	1.07	-61.68
CC1(C(=O)[N-]S(=O)(=O)CCCCC2CC2)CC([NH3+])C1	REAL250004962927	0	43	0.0	-65.56	349.45	2.05	-63.51
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCCCC3CC3)C[C@H]12	REAL250004962928	0	41	0.0	-75.96	341.24	2.28	-73.68
O=C([N-]S(=O)(=O)CCCCC1CC1)C1C=CC[NH2+]C1	REAL250004962929	0	41	0.0	-57.86	336.45	2.95	-54.91
CC1CC(C(=O)[N-]S(=O)(=O)CCCCC2CC2)C[NH2+]1	REAL250004962930	0	43	0.0	-54.21	347.13	3.04	-51.17
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962931	0	43	0.0	-67.79	336.19	-0.58	-68.37
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2CCCOC2)CC1	REAL250004962932	0	41	0.0	-48.41	330.64	-0.71	-49.12
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962933	0	43	0.0	-40.95	331.21	-0.54	-41.49
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962934	0	41	0.0	-56.97	327.44	-0.61	-57.58
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1CCC[NH2+]1	REAL250004962935	0	41	0.0	-41.65	323.18	0.22	-41.43
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962936	0	40	0.0	-65.91	322.52	-1.19	-67.10
CC(N)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962937	0	36	-1.0	-44.85	297.27	-2.33	-47.18
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962937	1	37	0.0	-45.57	300.19	-1.94	-47.51
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962938	0	42	-1.0	-48.47	332.05	-0.58	-49.05
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962938	1	43	0.0	-44.54	335.14	-0.25	-44.79
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962939	0	43	0.0	-71.24	344.01	-0.40	-71.64
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962940	0	39	-1.0	-45.14	317.90	-1.51	-46.65
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962940	1	40	0.0	-44.32	319.03	-1.20	-45.52
NOCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962941	0	34	-1.0	-50.05	289.80	-1.70	-51.75
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962942	0	37	0.0	-42.99	301.20	-0.67	-43.66
NC1(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)CC1	REAL250004962943	0	37	-1.0	-48.71	306.53	-1.41	-50.12
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962944	0	40	0.0	-55.30	322.76	-0.11	-55.41
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962945	0	40	0.0	-42.75	318.17	-1.16	-43.91
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1CC[NH2+]C1	REAL250004962946	0	41	0.0	-54.56	323.23	0.04	-54.52
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962947	0	43	0.0	-39.59	340.05	0.70	-38.89
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962948	0	41	0.0	-39.52	332.88	0.90	-38.62
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962949	0	36	-1.0	-44.87	297.27	-2.33	-47.20
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962949	1	37	0.0	-45.86	300.58	-2.01	-47.87
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962950	0	40	0.0	-41.87	318.09	-0.13	-42.00
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962951	0	42	-1.0	-45.17	334.02	-0.56	-45.73
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962951	1	43	0.0	-44.51	335.15	-0.25	-44.76
O=C([N-]S(=O)(=O)CCC1CCCOC1)[C@@H]1CCC[NH2+]1	REAL250004962952	0	41	0.0	-42.66	324.41	0.17	-42.49
C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962953	0	36	-1.0	-48.28	297.27	-2.33	-50.61
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962953	1	37	0.0	-45.61	300.20	-1.94	-47.55
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962954	0	42	-1.0	-48.45	332.05	-0.58	-49.03
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962954	1	43	0.0	-44.46	335.15	-0.26	-44.72
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962955	0	40	0.0	-41.52	322.89	0.19	-41.33
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC2CCCOC2)C1	REAL250004962956	0	41	0.0	-65.77	327.40	-0.78	-66.55
CCCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962957	0	42	-1.0	-48.62	337.44	-0.77	-49.39
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962957	1	43	0.0	-44.77	340.53	-0.44	-45.21
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962958	0	40	0.0	-41.90	318.09	-0.14	-42.04
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962959	0	40	0.0	-61.03	318.41	-1.30	-62.33
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962960	0	40	0.0	-42.70	318.17	-1.16	-43.86
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962961	0	40	0.0	-42.73	318.17	-1.16	-43.89
NC1(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)CCC1	REAL250004962962	0	40	-1.0	-47.32	322.81	-0.94	-48.26
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)CCC1	REAL250004962962	1	41	0.0	-51.06	324.76	-0.66	-51.72
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962963	0	41	0.0	-62.19	334.82	-1.63	-63.82
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962964	0	43	0.0	-64.63	340.48	-0.46	-65.09
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962965	0	43	0.0	-40.78	333.37	-0.60	-41.38
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962966	0	39	-1.0	-45.15	317.90	-1.51	-46.66
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962966	1	40	0.0	-44.31	319.03	-1.20	-45.51
COCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962967	0	40	-1.0	-46.57	330.35	-3.21	-49.78
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)C[NH2+]C1	REAL250004962968	0	41	0.0	-54.49	325.78	-0.26	-54.75
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962969	0	41	0.0	-62.76	333.45	-1.89	-64.65
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962970	0	39	0.0	-43.51	328.63	0.68	-42.83
C#CCNCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962970	1	38	-1.0	-48.81	325.65	-0.69	-49.50
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962971	0	43	0.0	-40.18	339.77	0.70	-39.48
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962972	0	43	0.0	-56.09	340.15	0.57	-55.52
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962973	0	43	0.0	-40.68	335.33	0.61	-40.07
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)C1	REAL250004962974	0	41	0.0	-64.47	326.76	-0.81	-65.28
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962975	0	43	0.0	-62.12	334.70	-0.67	-62.79
NC(C(=O)[N-]S(=O)(=O)CCC1CCCOC1)C1CC1	REAL250004962976	0	40	-1.0	-49.44	327.48	-0.79	-50.23
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1CCCOC1)C1CC1	REAL250004962976	1	41	0.0	-47.22	326.58	-0.47	-47.69
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962977	0	43	0.0	-67.47	339.69	-0.68	-68.15
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962978	0	40	0.0	-41.85	318.09	-0.13	-41.98
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCOC2)CC1	REAL250004962979	0	41	0.0	-49.24	331.00	0.35	-48.89
O=C([N-]S(=O)(=O)CCC1CCCOC1)C1=CC[NH2+]C1	REAL250004962980	0	39	0.0	-65.94	318.22	-0.05	-65.99
C=CCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962981	0	40	-1.0	-44.96	331.18	-0.99	-45.95
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962981	1	41	0.0	-42.08	333.34	-0.68	-42.76
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962982	0	40	-1.0	-52.81	325.05	-4.71	-57.52
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962983	0	40	-1.0	-52.81	325.05	-4.71	-57.52
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962984	0	43	0.0	-52.99	344.44	0.74	-52.25
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962985	0	40	0.0	-66.41	328.99	-1.15	-67.56
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962986	0	37	-1.0	-50.01	310.71	-1.00	-51.01
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962987	0	37	-1.0	-50.00	310.71	-1.00	-51.00
NOCCCC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962988	0	40	-1.0	-49.82	332.25	-1.15	-50.97
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962989	0	40	-1.0	-46.52	330.36	-3.21	-49.73
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962990	0	40	-1.0	-51.95	326.17	-0.25	-52.20
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962991	0	43	0.0	-41.78	336.62	-0.36	-42.14
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962992	0	43	0.0	-41.78	336.62	-0.36	-42.14
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962993	0	36	-1.0	-44.22	303.22	-2.20	-46.42
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962994	0	42	-1.0	-45.27	339.40	-0.73	-46.00
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962994	1	43	0.0	-44.76	340.53	-0.44	-45.20
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCOC1	REAL250004962995	0	38	0.0	-62.91	311.37	-1.23	-64.14
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004962996	0	42	0.0	-71.39	326.57	1.26	-70.13
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)CC1	REAL250004962997	0	40	0.0	-49.74	322.62	1.18	-48.56
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004962998	0	42	0.0	-64.18	321.27	1.04	-63.14
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004962999	0	40	0.0	-58.05	319.38	1.28	-56.77
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1CCC[NH2+]1	REAL250004963000	0	40	0.0	-43.07	315.16	2.12	-40.95
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963001	0	39	0.0	-69.32	312.89	0.64	-68.68
CC(N)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963002	0	35	-1.0	-51.93	287.35	-0.43	-52.36
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963002	1	36	0.0	-48.89	290.95	-0.17	-49.06
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963003	0	41	-1.0	-53.25	321.56	0.92	-52.33
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963003	1	42	0.0	-48.07	324.61	1.25	-46.82
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963004	0	42	0.0	-74.93	334.39	1.43	-73.50
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963005	0	38	-1.0	-49.07	308.27	0.33	-48.74
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963005	1	39	0.0	-46.86	309.41	0.64	-46.22
NOCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963006	0	33	-1.0	-53.97	280.17	0.13	-53.84
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963007	0	36	0.0	-45.74	291.58	1.17	-44.57
NC1(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)CC1	REAL250004963008	0	36	-1.0	-49.47	298.89	0.48	-48.99
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963009	0	39	0.0	-58.66	313.13	1.73	-56.93
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963010	0	39	0.0	-45.57	308.54	0.67	-44.90
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1CC[NH2+]C1	REAL250004963011	0	40	0.0	-58.01	313.60	1.88	-56.13
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963012	0	42	0.0	-42.47	330.43	2.54	-39.93
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963013	0	40	0.0	-40.90	324.84	2.79	-38.11
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963014	0	35	-1.0	-52.14	287.66	-0.50	-52.64
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963014	1	36	0.0	-48.56	290.96	-0.17	-48.73
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963015	0	39	0.0	-44.70	308.46	1.70	-43.00
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963016	0	41	-1.0	-49.12	324.40	1.28	-47.84
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963016	1	42	0.0	-47.55	325.52	1.58	-45.97
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)[C@@H]1CCC[NH2+]1	REAL250004963017	0	40	0.0	-40.29	315.92	2.14	-38.15
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963018	0	35	-1.0	-48.80	287.65	-0.50	-49.30
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963018	1	36	0.0	-48.56	290.96	-0.17	-48.73
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963019	0	41	-1.0	-52.57	322.43	1.25	-51.32
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963019	1	42	0.0	-47.13	325.52	1.57	-45.56
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963020	0	39	0.0	-44.43	313.26	2.02	-42.41
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)C1	REAL250004963021	0	40	0.0	-64.63	319.31	1.11	-63.52
CCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963022	0	41	-1.0	-49.18	329.77	1.10	-48.08
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963022	1	42	0.0	-47.77	330.90	1.40	-46.37
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963023	0	39	0.0	-44.71	308.46	1.69	-43.02
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963024	0	39	0.0	-64.23	308.78	0.54	-63.69
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963025	0	39	0.0	-43.93	310.13	0.73	-43.20
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963026	0	39	0.0	-43.58	310.14	0.73	-42.85
NC1(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)CCC1	REAL250004963027	0	39	-1.0	-54.05	311.79	0.92	-53.13
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)CCC1	REAL250004963027	1	40	0.0	-55.46	314.61	1.16	-54.30
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963028	0	40	0.0	-65.62	325.19	0.20	-65.42
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963029	0	42	0.0	-68.11	330.86	1.38	-66.73
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963030	0	42	0.0	-43.57	323.75	1.24	-42.33
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963031	0	38	-1.0	-49.07	308.28	0.33	-48.74
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963031	1	39	0.0	-47.28	309.42	0.64	-46.64
COCC(N)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963032	0	39	-1.0	-48.33	321.24	-1.44	-49.77
CC1(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)C[NH2+]C1	REAL250004963033	0	40	0.0	-58.08	316.15	1.57	-56.51
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963034	0	40	0.0	-69.34	321.51	-0.00	-69.34
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963035	0	38	0.0	-46.50	319.01	2.52	-43.98
C#CCNCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963035	1	37	-1.0	-52.89	316.03	1.15	-51.74
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963036	0	42	0.0	-43.14	330.14	2.54	-40.60
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963037	0	42	0.0	-59.39	330.53	2.41	-56.98
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963038	0	42	0.0	-45.91	324.72	2.40	-43.51
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)C1	REAL250004963039	0	40	0.0	-67.45	317.13	1.03	-66.42
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963040	0	42	0.0	-65.43	325.07	1.17	-64.26
NC(C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1)C1CC1	REAL250004963041	0	39	-1.0	-53.19	313.78	1.25	-51.94
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1)C1CC1	REAL250004963041	1	40	0.0	-45.98	321.69	1.58	-44.40
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963042	0	42	0.0	-70.96	330.06	1.16	-69.80
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963043	0	39	0.0	-44.77	308.46	1.69	-43.08
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCC(F)C2)CC1	REAL250004963044	0	40	0.0	-51.57	320.79	2.69	-48.88
O=C([N-]S(=O)(=O)CC1CCCC(F)C1)C1=CC[NH2+]C1	REAL250004963045	0	38	0.0	-70.06	308.60	1.79	-68.27
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963046	0	39	-1.0	-52.26	320.58	0.82	-51.44
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963046	1	40	0.0	-44.75	323.72	1.16	-43.59
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963047	0	39	-1.0	-51.07	315.52	-2.62	-53.69
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963048	0	39	-1.0	-51.07	315.52	-2.62	-53.69
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963049	0	42	0.0	-56.28	334.81	2.58	-53.70
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963050	0	39	0.0	-70.33	319.36	0.69	-69.64
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963051	0	36	-1.0	-54.04	301.09	0.84	-53.20
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963052	0	36	-1.0	-55.67	300.39	0.85	-54.82
NOCCCC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963053	0	39	-1.0	-53.81	322.62	0.68	-53.13
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963054	0	39	-1.0	-48.32	321.25	-1.44	-49.76
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963055	0	39	-1.0	-56.17	316.54	1.58	-54.59
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963056	0	42	0.0	-44.10	326.99	1.48	-42.62
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963057	0	42	0.0	-42.72	328.59	1.53	-41.19
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963058	0	35	-1.0	-45.90	294.13	-0.36	-46.26
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963059	0	41	-1.0	-52.74	327.82	1.07	-51.67
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963059	1	42	0.0	-47.76	330.92	1.40	-46.36
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCC(F)C1	REAL250004963060	0	37	0.0	-65.93	301.74	0.61	-65.32
COC1=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=CS1	REAL250004963061	0	34	0.0	-73.34	301.75	-1.91	-75.25
COC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=CS1	REAL250004963062	0	32	0.0	-53.68	296.24	-2.08	-55.76
COC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=CS1	REAL250004963063	0	34	0.0	-46.10	296.76	-1.88	-47.98
COC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=CS1	REAL250004963064	0	32	0.0	-62.57	292.96	-1.92	-64.49
COC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=CS1	REAL250004963065	0	32	0.0	-46.10	288.76	-1.14	-47.24
COC1=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=CS1	REAL250004963066	0	31	0.0	-71.30	288.07	-2.56	-73.86
COC1=C(S(=O)(=O)[N-]C(=O)C(C)N)C=CS1	REAL250004963067	0	27	-1.0	-50.44	262.83	-3.70	-54.14
COC1=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=CS1	REAL250004963067	1	28	0.0	-50.11	265.75	-3.32	-53.43
COC1=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)C=CS1	REAL250004963068	0	33	-1.0	-51.55	298.31	-2.26	-53.81
COC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=CS1	REAL250004963068	1	34	0.0	-49.28	300.70	-1.64	-50.92
COC1=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=CS1	REAL250004963069	0	34	0.0	-76.88	309.57	-1.77	-78.65
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963070	0	30	-1.0	-50.83	283.48	-2.88	-53.71
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963070	1	31	0.0	-48.99	284.61	-2.57	-51.56
COC1=C(S(=O)(=O)[N-]C(=O)CON)C=CS1	REAL250004963071	0	25	-1.0	-55.32	255.36	-2.95	-58.27
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963072	0	28	0.0	-47.55	266.76	-2.03	-49.58
COC1=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=CS1	REAL250004963073	0	28	-1.0	-52.43	272.50	-2.78	-55.21
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963074	0	31	0.0	-60.39	288.32	-1.48	-61.87
COC1=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=CS1	REAL250004963075	0	31	0.0	-47.58	283.73	-2.50	-50.08
COC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=CS1	REAL250004963076	0	32	0.0	-62.69	289.82	-1.36	-64.05
COC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=CS1	REAL250004963077	0	34	0.0	-43.91	305.61	-0.66	-44.57
COC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=CS1	REAL250004963078	0	32	0.0	-43.87	298.46	-0.47	-44.34
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=CS1	REAL250004963079	0	27	-1.0	-53.81	262.85	-3.71	-57.52
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=CS1	REAL250004963079	1	28	0.0	-50.28	266.15	-3.38	-53.66
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963080	0	31	0.0	-46.36	283.67	-1.51	-47.87
COC1=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C=CS1	REAL250004963081	0	33	-1.0	-53.98	297.62	-1.97	-55.95
COC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=CS1	REAL250004963081	1	34	0.0	-49.57	299.81	-1.96	-51.53
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=CS1	REAL250004963082	0	32	0.0	-47.13	289.93	-1.20	-48.33
COC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=CS1	REAL250004963083	0	27	-1.0	-50.39	262.85	-3.71	-54.10
COC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=CS1	REAL250004963083	1	28	0.0	-50.12	265.78	-3.32	-53.44
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C=CS1	REAL250004963084	0	33	-1.0	-50.74	299.60	-1.94	-52.68
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=CS1	REAL250004963084	1	34	0.0	-49.77	299.42	-1.97	-51.74
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963085	0	31	0.0	-45.86	288.44	-1.17	-47.03
COC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=CS1	REAL250004963086	0	32	0.0	-71.54	292.97	-2.15	-73.69
CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963087	0	33	-1.0	-51.09	304.95	-2.10	-53.19
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963087	1	34	0.0	-49.44	306.08	-1.81	-51.25
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963088	0	31	0.0	-46.31	283.65	-1.51	-47.82
COC1=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=CS1	REAL250004963089	0	31	0.0	-66.24	283.97	-2.67	-68.91
COC1=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=CS1	REAL250004963090	0	31	0.0	-47.70	283.76	-2.50	-50.20
COC1=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=CS1	REAL250004963091	0	31	0.0	-47.58	283.75	-2.50	-50.08
COC1=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=CS1	REAL250004963092	0	31	-1.0	-52.70	288.39	-2.31	-55.01
COC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=CS1	REAL250004963092	1	32	0.0	-53.13	290.28	-2.00	-55.13
COC1=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=CS1	REAL250004963093	0	32	0.0	-67.13	300.38	-2.88	-70.01
COC1=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=CS1	REAL250004963094	0	34	0.0	-69.52	306.04	-1.83	-71.35
COC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=CS1	REAL250004963095	0	34	0.0	-64.45	298.64	-2.18	-66.63
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963096	0	30	-1.0	-54.29	281.51	-2.90	-57.19
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963096	1	31	0.0	-48.87	284.61	-2.57	-51.44
COCC(N)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963097	0	31	-1.0	-52.11	295.91	-4.58	-56.69
COC1=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=CS1	REAL250004963098	0	32	0.0	-59.23	291.33	-1.62	-60.85
COC1=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)C=CS1	REAL250004963099	0	32	0.0	-66.33	299.03	-3.14	-69.47
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963100	0	30	0.0	-47.75	294.19	-0.68	-48.43
C#CCNCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963100	1	29	-1.0	-53.92	291.21	-2.06	-55.98
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963101	0	34	0.0	-44.67	305.33	-0.68	-45.35
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963102	0	34	0.0	-61.30	305.71	-0.79	-62.09
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963103	0	34	0.0	-45.35	300.89	-0.72	-46.07
COC1=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=CS1	REAL250004963104	0	32	0.0	-69.84	292.34	-2.18	-72.02
COC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=CS1	REAL250004963105	0	34	0.0	-67.51	300.25	-2.06	-69.57
COC1=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=CS1	REAL250004963106	0	31	-1.0	-51.55	290.57	-1.94	-53.49
COC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=CS1	REAL250004963106	1	32	0.0	-48.98	295.30	-1.69	-50.67
COC1=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=CS1	REAL250004963107	0	34	0.0	-73.11	305.25	-2.05	-75.16
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963108	0	31	0.0	-46.36	283.66	-1.52	-47.88
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(OC)SC=C2)CC1	REAL250004963109	0	32	0.0	-52.36	294.40	-0.59	-52.95
COC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=CS1	REAL250004963110	0	30	0.0	-70.20	283.80	-1.45	-71.65
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963111	0	31	-1.0	-50.77	296.77	-2.36	-53.13
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963111	1	32	0.0	-46.70	298.90	-2.05	-48.75
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=CS1	REAL250004963112	0	31	-1.0	-53.30	290.72	-5.83	-59.13
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=CS1	REAL250004963113	0	31	-1.0	-53.30	290.72	-5.83	-59.13
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963114	0	34	0.0	-58.01	310.00	-0.63	-58.64
COC1=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=CS1	REAL250004963115	0	31	0.0	-71.72	294.54	-2.52	-74.24
COC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=CS1	REAL250004963116	0	28	-1.0	-56.79	275.59	-2.24	-59.03
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=CS1	REAL250004963117	0	28	-1.0	-55.29	276.29	-2.25	-57.54
COC1=C(S(=O)(=O)[N-]C(=O)CCCON)C=CS1	REAL250004963118	0	31	-1.0	-55.33	297.81	-2.52	-57.85
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963119	0	31	-1.0	-49.93	296.45	-4.65	-54.58
COC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)C=CS1	REAL250004963120	0	31	-1.0	-57.10	291.72	-1.51	-58.61
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963121	0	34	0.0	-46.76	302.20	-1.70	-48.46
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963122	0	34	0.0	-46.62	302.20	-1.69	-48.31
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=CS1	REAL250004963123	0	27	-1.0	-49.37	268.80	-3.57	-52.94
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963124	0	33	-1.0	-54.41	303.01	-2.14	-56.55
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(OC)SC=C1	REAL250004963124	1	34	0.0	-49.23	306.11	-1.81	-51.04
COC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=CS1	REAL250004963125	0	29	0.0	-68.19	276.93	-2.60	-70.79
[NH3+]CCCC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963126	0	39	0.0	-69.16	317.04	0.86	-68.30
CC(N)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963127	0	35	-1.0	-49.15	291.79	-0.28	-49.43
CC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963128	0	38	-1.0	-49.43	312.42	0.54	-48.89
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963128	1	39	0.0	-47.00	313.55	0.85	-46.15
NOCC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963129	0	33	-1.0	-53.79	284.32	0.47	-53.32
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963130	0	36	0.0	-45.39	295.73	1.39	-44.00
NC1(C(=O)[N-]S(=O)(=O)N2CCCC3=CC=CC=C32)CC1	REAL250004963131	0	36	-1.0	-50.88	301.44	0.63	-50.25
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963132	0	39	0.0	-58.22	317.28	1.94	-56.28
CC([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963133	0	39	0.0	-46.12	312.69	0.92	-45.20
C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963134	0	35	-1.0	-49.19	291.79	-0.28	-49.47
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963135	0	39	0.0	-44.28	312.61	1.91	-42.37
C[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963136	0	35	-1.0	-49.15	291.79	-0.28	-49.43
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963137	0	39	0.0	-43.91	317.41	2.25	-41.66
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963138	0	39	0.0	-44.33	312.61	1.91	-42.42
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963139	0	39	0.0	-64.06	312.93	0.75	-63.31
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963140	0	39	0.0	-46.10	312.69	0.92	-45.18
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963141	0	39	0.0	-45.61	312.69	0.92	-44.69
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963142	0	38	-1.0	-49.50	312.41	0.53	-48.97
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963142	1	39	0.0	-46.70	313.55	0.85	-45.85
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963143	0	39	0.0	-44.34	312.61	1.91	-42.43
C[C@H](ON)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963144	0	36	-1.0	-53.63	305.23	1.16	-52.47
C[C@@H](ON)C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963145	0	36	-1.0	-55.20	304.53	1.18	-54.02
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC2=CC=CC=C21	REAL250004963146	0	37	0.0	-65.98	305.93	0.81	-65.17
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963147	0	39	0.0	-71.42	316.94	0.78	-70.64
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)CC1	REAL250004963148	0	37	0.0	-51.63	311.36	0.65	-50.98
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963149	0	39	0.0	-45.55	315.32	0.71	-44.84
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963150	0	37	0.0	-61.06	308.13	0.78	-60.28
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1CCC[NH2+]1	REAL250004963151	0	37	0.0	-44.30	304.65	1.57	-42.73
[NH3+]CCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963152	0	36	0.0	-69.43	303.26	0.13	-69.30
CC(N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963153	0	32	-1.0	-51.77	277.73	-0.95	-52.72
CC(C)C(N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963154	0	38	-1.0	-48.90	314.76	0.75	-48.15
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963154	1	39	0.0	-47.39	315.90	1.05	-46.34
[NH3+]CCCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963155	0	39	0.0	-74.81	324.76	0.92	-73.89
CC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963156	0	35	-1.0	-52.27	296.68	-0.21	-52.48
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963156	1	36	0.0	-47.49	299.76	0.12	-47.37
NOCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963157	0	30	-1.0	-53.10	270.55	-0.26	-53.36
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963158	0	33	0.0	-45.77	281.95	0.66	-45.11
NC1(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)CC1	REAL250004963159	0	33	-1.0	-52.36	287.26	-0.09	-52.45
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963160	0	36	0.0	-58.59	303.51	1.21	-57.38
CC([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963161	0	36	0.0	-46.53	298.92	0.19	-46.34
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1CC[NH2+]C1	REAL250004963162	0	37	0.0	-60.83	304.98	1.33	-59.50
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963163	0	39	0.0	-42.38	320.80	2.03	-40.35
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963164	0	37	0.0	-42.30	313.59	2.23	-40.07
C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963165	0	32	-1.0	-52.10	278.01	-1.02	-53.12
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963166	0	36	0.0	-44.81	298.83	1.16	-43.65
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963167	0	38	-1.0	-49.83	313.85	0.44	-49.39
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963167	1	39	0.0	-48.35	314.96	0.74	-47.61
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)[C@@H]1CCC[NH2+]1	REAL250004963168	0	37	0.0	-45.30	305.11	1.49	-43.81
C[C@H](N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963169	0	32	-1.0	-51.67	277.72	-0.95	-52.62
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963170	0	38	-1.0	-48.86	314.75	0.75	-48.11
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963170	1	39	0.0	-47.34	315.86	1.05	-46.29
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963171	0	36	0.0	-44.32	303.63	1.51	-42.81
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)C1	REAL250004963172	0	37	0.0	-69.77	308.08	0.54	-69.23
CCCC(N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963173	0	38	-1.0	-52.55	318.19	0.55	-52.00
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963173	1	39	0.0	-47.54	321.27	0.88	-46.66
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963174	0	36	0.0	-44.82	298.83	1.17	-43.65
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963175	0	36	0.0	-64.66	299.15	0.02	-64.64
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963176	0	36	0.0	-45.88	298.90	0.19	-45.69
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963177	0	36	0.0	-46.55	298.90	0.19	-46.36
NC1(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)CCC1	REAL250004963178	0	36	-1.0	-53.72	302.16	0.40	-53.32
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)CCC1	REAL250004963178	1	37	0.0	-50.57	305.45	0.69	-49.88
[NH3+]CCOCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963179	0	37	0.0	-65.13	315.57	-0.19	-65.32
CC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963180	0	39	0.0	-67.83	321.24	0.86	-66.97
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963181	0	39	0.0	-43.40	314.19	0.82	-42.58
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963182	0	35	-1.0	-52.25	296.66	-0.21	-52.46
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963182	1	36	0.0	-47.06	299.76	0.12	-46.94
COCC(N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963183	0	36	-1.0	-50.10	311.10	-1.89	-51.99
CC1(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)C[NH2+]C1	REAL250004963184	0	37	0.0	-57.13	306.52	1.07	-56.06
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963185	0	37	0.0	-63.69	314.18	-0.45	-64.14
C#CCNCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963186	0	34	-1.0	-52.40	306.40	0.63	-51.77
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963186	1	35	0.0	-46.17	309.38	2.01	-44.16
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963187	0	39	0.0	-43.08	320.52	2.01	-41.07
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963188	0	39	0.0	-59.62	320.90	1.89	-57.73
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963189	0	39	0.0	-44.62	317.69	1.90	-42.72
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)C1	REAL250004963190	0	37	0.0	-69.76	308.13	0.54	-69.22
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963191	0	39	0.0	-65.89	315.45	0.64	-65.25
NC(C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1CC1	REAL250004963192	0	36	-1.0	-49.87	305.73	0.75	-49.12
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1CC1	REAL250004963192	1	37	0.0	-48.04	310.45	1.00	-47.04
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963193	0	39	0.0	-71.33	320.44	0.64	-70.69
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963194	0	36	0.0	-44.71	298.82	1.17	-43.54
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C32)CC1	REAL250004963195	0	37	0.0	-49.66	310.08	1.91	-47.75
O=C([N-]S(=O)(=O)N1CCC2=CC=CC=C21)C1=CC[NH2+]C1	REAL250004963196	0	35	0.0	-67.90	298.94	1.26	-66.64
C=CCC(N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963197	0	36	-1.0	-49.02	311.96	0.33	-48.69
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963198	0	36	-1.0	-55.20	303.91	-3.19	-58.39
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963199	0	36	-1.0	-55.20	303.91	-3.19	-58.39
CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963200	0	39	0.0	-56.20	325.19	2.06	-54.14
C[C@H](ON)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963201	0	33	-1.0	-53.18	291.44	0.44	-52.74
C[C@@H](ON)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963202	0	33	-1.0	-54.50	290.75	0.45	-54.05
NOCCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963203	0	36	-1.0	-53.38	313.00	0.17	-53.21
COC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963204	0	36	-1.0	-48.24	311.60	-1.96	-50.20
CC(C)(ON)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963205	0	36	-1.0	-55.11	306.91	1.18	-53.93
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963206	0	39	0.0	-44.86	317.34	1.00	-43.86
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963207	0	39	0.0	-45.65	317.36	0.99	-44.66
N[C@@H](CF)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963208	0	32	-1.0	-45.37	284.49	-0.88	-46.25
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963209	0	38	-1.0	-52.53	318.16	0.56	-51.97
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963209	1	39	0.0	-47.52	321.27	0.88	-46.64
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C21	REAL250004963210	0	34	0.0	-66.36	292.10	0.09	-66.27
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004963211	0	44	0.0	-67.23	339.02	0.14	-67.09
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004963212	0	41	0.0	-46.72	317.08	-0.68	-47.40
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C(C)N	REAL250004963212	1	40	-1.0	-49.37	313.48	-0.93	-50.30
CC[C@H](N)C(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004963213	0	43	-1.0	-46.40	334.07	-0.14	-46.54
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004963213	1	44	0.0	-44.90	335.20	0.16	-44.74
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)CON	REAL250004963214	0	38	-1.0	-50.98	306.30	-0.24	-51.22
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250004963215	0	41	0.0	-43.70	317.71	0.68	-43.02
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC1	REAL250004963216	0	42	0.0	-52.22	326.32	0.21	-52.01
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004963216	1	41	-1.0	-49.59	322.71	-0.04	-49.63
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250004963217	0	44	0.0	-56.58	339.26	1.23	-55.35
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004963218	0	44	0.0	-43.89	334.68	0.21	-43.68
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004963219	0	41	0.0	-46.48	316.78	-0.65	-47.13
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004963219	1	40	-1.0	-49.15	313.17	-0.90	-50.05
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250004963220	0	44	0.0	-42.45	334.29	1.22	-41.23
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004963221	0	41	0.0	-46.22	316.36	-0.58	-46.80
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004963221	1	40	-1.0	-49.37	313.45	-0.96	-50.33
CC[NH2+]CC(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004963222	0	44	0.0	-42.30	339.39	1.53	-40.77
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250004963223	0	44	0.0	-42.64	334.59	1.18	-41.46
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004963224	0	44	0.0	-62.34	334.92	0.04	-62.30
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004963225	0	44	0.0	-43.54	334.69	0.21	-43.33
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004963226	0	44	0.0	-43.90	334.69	0.21	-43.69
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004963227	0	43	-1.0	-46.39	334.08	-0.13	-46.52
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CCCCC1	REAL250004963227	1	44	0.0	-44.85	335.24	0.16	-44.69
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250004963228	0	44	0.0	-42.47	334.26	1.22	-41.25
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004963229	0	41	-1.0	-50.73	326.89	0.49	-50.24
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004963230	0	41	-1.0	-50.77	326.88	0.49	-50.28
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004963231	0	40	-1.0	-42.97	319.93	-0.83	-43.80
CCN(C1CCCCC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004963232	0	42	0.0	-63.84	327.57	0.13	-63.71
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963233	0	44	0.0	-55.11	339.15	1.13	-53.98
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963234	0	37	-1.0	-50.31	300.97	-0.41	-50.72
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963234	1	38	0.0	-46.13	303.23	0.13	-46.00
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963235	0	37	-1.0	-50.19	300.79	-0.45	-50.64
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963235	1	38	0.0	-44.65	304.21	-0.11	-44.76
CC(C)(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004963236	0	43	0.0	-41.77	329.49	-0.45	-42.22
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963237	0	38	0.0	-42.06	304.32	0.23	-41.83
CC(C)(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004963238	0	45	0.0	-42.17	341.11	1.85	-40.32
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963239	0	38	0.0	-42.03	304.32	0.23	-41.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004963240	0	40	0.0	-74.48	310.31	0.92	-73.56
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004963241	0	39	0.0	-38.33	306.24	1.61	-36.72
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004963242	0	37	0.0	-74.06	300.62	0.33	-73.73
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(N)CC2CCC1CC2	REAL250004963243	0	42	-1.0	-53.89	318.65	0.86	-53.03
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004963243	1	43	0.0	-53.04	321.32	1.20	-51.84
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCCC1	REAL250004963244	0	39	0.0	-50.46	303.23	1.46	-49.00
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1F	REAL250004963245	0	35	-1.0	-50.01	304.37	0.71	-49.30
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004963246	0	37	0.0	-50.17	294.42	1.12	-49.05
CN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(N)=N1	REAL250004963247	0	32	-1.0	-54.30	281.77	-0.40	-54.70
COCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC[NH2+]C1	REAL250004963248	0	43	0.0	-46.70	332.63	0.81	-45.89
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004963249	0	37	0.0	-48.94	294.90	0.92	-48.02
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004963250	0	40	0.0	-66.93	311.83	1.86	-65.07
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004963251	0	43	0.0	-79.49	338.27	1.54	-77.95
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CC1=NC=CS1	REAL250004963252	0	34	-1.0	-47.01	309.30	-1.61	-48.62
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963253	0	41	0.0	-42.28	325.82	1.01	-41.27
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963254	0	41	0.0	-47.98	338.28	0.27	-47.71
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004963255	0	33	0.0	-83.91	297.84	0.01	-83.90
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963256	0	41	0.0	-42.21	325.82	1.01	-41.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004963257	0	40	0.0	-63.76	323.62	1.45	-62.31
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004963258	0	39	0.0	-60.83	312.65	1.62	-59.21
CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1CCC[NH2+]C1	REAL250004963259	0	45	0.0	-69.83	340.90	2.42	-67.41
CC(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C1CC[NH2+]CC1	REAL250004963260	0	45	0.0	-72.83	341.07	2.45	-70.38
CC([NH3+])C1=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CS1	REAL250004963261	0	35	0.0	-82.85	312.11	-1.52	-84.37
CC(N)C1=NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CS1	REAL250004963261	1	34	-1.0	-56.94	308.63	-1.86	-58.80
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004963262	0	37	0.0	-40.43	305.87	1.36	-39.07
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004963263	0	43	0.0	-63.90	323.78	2.11	-61.79
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004963264	0	37	0.0	-74.98	294.52	1.47	-73.51
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCCCC1	REAL250004963265	0	44	-1.0	-48.18	333.16	1.18	-47.00
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004963265	1	45	0.0	-46.39	333.25	1.53	-44.86
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CNC2=CC=CC=C21	REAL250004963266	0	39	-1.0	-48.59	325.08	2.50	-46.09
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963267	0	41	0.0	-51.29	312.58	0.02	-51.27
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004963268	0	42	0.0	-43.58	311.36	0.57	-43.01
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004963269	0	39	0.0	-84.66	322.45	1.05	-83.61
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCNCC2=N1	REAL250004963269	1	38	-1.0	-56.57	319.28	-0.34	-56.91
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004963270	0	39	0.0	-60.56	306.51	0.76	-59.80
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963271	0	38	-1.0	-48.00	332.42	-0.07	-48.07
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963271	1	39	0.0	-38.55	333.14	0.27	-38.28
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004963272	0	38	-1.0	-49.37	320.88	2.25	-47.12
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004963273	0	40	0.0	-92.60	329.62	2.07	-90.53
COCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC[NH2+]CC1	REAL250004963274	0	43	0.0	-56.44	332.65	0.57	-55.87
COCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC[NH2+]C1	REAL250004963275	0	40	0.0	-56.26	319.65	-0.11	-56.37
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004963276	0	38	-1.0	-55.22	325.98	0.36	-54.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004963276	1	39	0.0	-56.95	329.10	0.69	-56.26
CN1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)NCC1=O	REAL250004963277	0	36	-1.0	-46.72	302.55	-2.52	-49.24
CC(C)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C(C)[NH3+]	REAL250004963278	0	41	0.0	-45.42	304.88	0.53	-44.89
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963279	0	44	0.0	-39.75	322.25	0.92	-38.83
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004963280	0	35	-1.0	-48.02	306.46	-0.40	-48.42
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004963280	1	36	0.0	-51.57	307.60	-0.09	-51.66
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004963281	0	39	0.0	-68.62	305.23	0.23	-68.39
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004963282	0	40	0.0	-51.36	315.23	1.88	-49.48
CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC[NH2+]1	REAL250004963283	0	39	0.0	-47.80	303.90	1.93	-45.87
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963284	0	42	0.0	-47.35	340.83	3.43	-43.92
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004963285	0	33	0.0	-78.75	289.47	-0.98	-79.73
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004963285	1	32	-1.0	-54.35	286.01	-1.38	-55.73
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963286	0	32	-1.0	-49.66	276.16	-0.92	-50.58
CC(C)(C)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004963287	0	39	0.0	-76.96	334.92	0.80	-76.16
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963288	0	36	0.0	-70.00	294.93	-1.40	-71.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004963289	0	37	0.0	-85.32	305.63	0.40	-84.92
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004963290	0	39	-1.0	-52.02	313.89	0.80	-51.22
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004963290	1	40	0.0	-51.13	317.25	1.07	-50.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004963291	0	38	0.0	-82.74	317.08	2.05	-80.69
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963292	0	44	0.0	-47.12	329.07	1.03	-46.09
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963293	0	39	0.0	-57.43	309.52	1.30	-56.13
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004963294	0	43	0.0	-73.88	340.24	2.79	-71.09
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004963295	0	36	0.0	-64.24	293.43	0.64	-63.60
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004963296	0	37	0.0	-52.24	297.13	-2.17	-54.41
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963297	0	38	-1.0	-46.16	319.20	-1.73	-47.89
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004963298	0	39	0.0	-68.80	308.92	0.28	-68.52
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004963299	0	39	0.0	-46.39	298.04	0.26	-46.13
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004963300	0	39	0.0	-57.53	302.39	0.06	-57.47
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004963301	0	42	0.0	-48.02	315.33	0.73	-47.29
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004963302	0	39	0.0	-70.04	309.85	0.34	-69.70
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)CC[NH2+]1	REAL250004963303	0	39	0.0	-64.66	309.30	1.35	-63.31
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004963304	0	35	-1.0	-52.44	298.70	1.24	-51.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004963305	0	38	0.0	-36.79	297.48	1.69	-35.10
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004963306	0	40	0.0	-38.01	321.39	2.21	-35.80
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)N1CCNCC1=O	REAL250004963307	0	39	-1.0	-60.83	316.70	-0.72	-61.55
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)N1C=C(N)C=N1	REAL250004963308	0	38	-1.0	-58.35	320.13	-0.05	-58.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)N1C=CC(N)=N1	REAL250004963309	0	38	-1.0	-60.66	319.87	0.95	-59.71
CC(C)(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004963310	0	41	0.0	-47.34	311.08	0.03	-47.31
CC(C)(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004963311	0	40	0.0	-48.23	314.51	1.21	-47.02
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CNCCS1(=O)=O	REAL250004963312	0	35	-1.0	-63.88	303.39	-3.80	-67.68
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963313	0	40	0.0	-49.70	321.49	-0.30	-50.00
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004963314	0	37	0.0	-66.18	295.56	-0.78	-66.96
CC1=CC=CC2=C1CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)N2	REAL250004963315	0	39	-1.0	-51.84	326.70	2.68	-49.16
CC(C)(C)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004963316	0	40	0.0	-72.96	323.13	1.99	-70.97
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004963317	0	38	0.0	-56.99	303.61	-0.86	-57.85
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004963318	0	40	0.0	-59.66	305.03	-0.61	-60.27
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004963319	0	34	0.0	-48.47	276.43	-1.02	-49.49
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963320	0	32	-1.0	-45.62	293.56	-0.58	-46.20
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)OC(C[NH3+])=C1	REAL250004963321	0	36	0.0	-81.98	307.05	-0.33	-82.31
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)OC(CN)=C1	REAL250004963321	1	35	-1.0	-53.67	303.58	-0.73	-54.40
COCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)C[NH2+]CCO1	REAL250004963322	0	41	0.0	-48.96	327.13	-1.38	-50.34
COCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CNCCO1	REAL250004963322	1	40	-1.0	-54.47	326.05	-2.68	-57.15
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963323	0	36	0.0	-46.47	300.84	-0.91	-47.38
CC(C)(C)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004963324	0	39	0.0	-53.95	322.32	2.12	-51.83
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004963325	0	40	0.0	-60.04	320.32	1.89	-58.15
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCOCC1	REAL250004963326	0	43	0.0	-59.26	310.40	-0.06	-59.32
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004963327	0	31	-1.0	-56.19	276.60	-4.93	-61.12
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004963327	1	32	0.0	-55.98	280.07	-4.54	-60.52
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004963328	0	33	0.0	-58.80	285.06	-0.66	-59.46
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004963329	0	40	0.0	-58.15	310.04	1.57	-56.58
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963330	0	40	0.0	-59.69	324.76	1.85	-57.84
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004963331	0	42	0.0	-69.41	315.98	0.79	-68.62
CN1N=CC(N)=C1CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963332	0	38	-1.0	-48.60	324.78	-0.24	-48.84
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963333	0	39	0.0	-55.27	310.23	1.18	-54.09
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004963334	0	39	0.0	-91.27	331.51	-0.44	-91.71
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004963335	0	41	0.0	-89.54	335.01	1.67	-87.87
CC(C)(C)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004963336	0	37	0.0	-72.44	296.51	1.45	-70.99
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004963337	0	37	0.0	-60.54	288.71	0.72	-59.82
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004963338	0	37	0.0	-49.52	295.22	1.44	-48.08
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004963339	0	35	0.0	-87.81	313.98	-1.43	-89.24
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004963340	0	32	-1.0	-56.16	280.51	0.77	-55.39
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004963341	0	32	-1.0	-56.67	280.38	0.79	-55.88
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004963342	0	36	0.0	-88.28	306.23	0.95	-87.33
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004963343	0	38	-1.0	-47.21	323.88	1.33	-45.88
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963344	0	37	-1.0	-50.17	300.78	-0.44	-50.61
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963344	1	38	0.0	-44.59	303.88	-0.12	-44.71
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004963345	0	32	-1.0	-51.18	277.40	-5.55	-56.73
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004963346	0	32	-1.0	-51.69	275.78	1.06	-50.63
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004963347	0	39	-1.0	-51.17	323.97	1.65	-49.52
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004963347	1	40	0.0	-40.19	326.41	2.99	-37.20
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963348	0	41	0.0	-45.17	319.87	1.71	-43.46
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004963349	0	35	-1.0	-51.74	300.12	0.54	-51.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004963350	0	42	0.0	-43.26	342.18	2.47	-40.79
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004963351	0	41	0.0	-77.09	333.21	0.99	-76.10
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963352	0	37	-1.0	-46.59	294.73	-0.25	-46.84
CC(C)(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004963353	0	39	0.0	-40.85	320.98	1.71	-39.14
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004963354	0	36	0.0	-77.60	306.23	0.93	-76.67
CC(C)(C)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004963355	0	38	0.0	-74.49	311.72	0.21	-74.28
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1N	REAL250004963356	0	35	-1.0	-56.64	298.27	1.54	-55.10
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC=C1N	REAL250004963357	0	35	-1.0	-57.74	298.16	1.56	-56.18
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004963358	0	35	-1.0	-51.72	302.89	1.36	-50.36
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004963359	0	35	-1.0	-52.02	302.89	1.35	-50.67
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004963360	0	39	0.0	-64.36	305.98	1.33	-63.03
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004963361	0	36	-1.0	-57.21	305.38	2.09	-55.12
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963362	0	37	-1.0	-50.98	299.56	-0.42	-51.40
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963362	1	38	0.0	-50.00	302.18	0.00	-50.00
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004963363	0	40	0.0	-65.49	316.49	1.90	-63.59
CC(C)(C)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004963364	0	33	0.0	-66.40	284.63	-4.30	-70.70
CC(C)(C)S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004963364	1	32	-1.0	-46.93	281.34	-4.70	-51.63
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004963365	0	38	0.0	-63.83	301.71	-1.51	-65.34
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004963366	0	39	0.0	-60.20	302.40	0.09	-60.11
CC(C)(C)S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004963367	0	35	-1.0	-47.26	300.68	1.78	-45.48
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963368	0	38	0.0	-52.85	307.81	1.10	-51.75
COC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC[NH2+]CC1	REAL250004963369	0	40	0.0	-65.50	312.76	-0.37	-65.87
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963370	0	35	-1.0	-47.14	308.83	-0.45	-47.59
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963370	1	36	0.0	-48.25	309.97	-0.15	-48.40
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004963371	0	35	-1.0	-49.22	300.14	0.53	-48.69
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963372	0	35	-1.0	-47.15	308.83	-0.45	-47.60
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963372	1	36	0.0	-48.24	309.97	-0.15	-48.39
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963373	0	37	-1.0	-46.51	298.29	-0.08	-46.59
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963373	1	38	0.0	-45.18	299.36	0.21	-44.97
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004963374	0	42	0.0	-69.64	328.23	2.04	-67.60
CC(C)(C)S(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004963375	0	39	-1.0	-53.83	319.91	2.00	-51.83
CC(C)(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004963375	1	40	0.0	-43.01	318.09	3.46	-39.55
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004963376	0	34	0.0	-65.78	280.37	-0.67	-66.45
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004963376	1	33	-1.0	-53.06	277.20	-2.03	-55.09
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004963377	0	38	-1.0	-50.25	321.56	1.30	-48.95
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004963378	0	42	0.0	-72.15	328.40	2.07	-70.08
CC(C)(C)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004963379	0	40	0.0	-71.49	322.52	0.97	-70.52
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004963380	0	30	-1.0	-43.95	267.11	-1.50	-45.45
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004963380	1	31	0.0	-39.49	269.22	-0.10	-39.59
COCCC(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963381	0	35	-1.0	-50.91	295.82	-2.64	-53.55
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963381	1	36	0.0	-47.47	298.91	-2.31	-49.78
CCCCC(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963382	0	37	-1.0	-49.94	305.14	-0.16	-50.10
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963382	1	38	0.0	-45.16	308.23	0.17	-44.99
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004963383	0	35	-1.0	-51.71	300.13	0.54	-51.17
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004963384	0	39	0.0	-50.77	305.90	1.31	-49.46
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004963385	0	39	0.0	-54.07	317.70	2.12	-51.95
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004963386	0	39	0.0	-54.56	302.03	0.99	-53.57
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004963387	0	39	0.0	-43.97	302.01	1.24	-42.73
CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC[NH2+]C1	REAL250004963388	0	39	0.0	-55.16	299.57	1.58	-53.58
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1Cl	REAL250004963389	0	32	-1.0	-55.24	293.02	1.25	-53.99
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004963390	0	42	0.0	-66.73	343.30	2.43	-64.30
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004963391	0	32	-1.0	-50.25	285.94	0.88	-49.37
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004963392	0	39	0.0	-78.47	308.92	0.29	-78.18
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004963393	0	39	0.0	-60.14	302.38	0.09	-60.05
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963394	0	38	0.0	-41.92	299.48	-0.03	-41.95
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004963395	0	31	-1.0	-53.21	275.37	-0.14	-53.35
CC(C)(C)S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004963396	0	33	-1.0	-48.63	277.17	-2.83	-51.46
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004963397	0	37	0.0	-40.61	297.34	-0.79	-41.40
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004963397	1	36	-1.0	-51.87	296.77	-1.89	-53.76
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004963398	0	33	-1.0	-48.65	277.17	-2.84	-51.49
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004963399	0	28	-1.0	-53.54	266.80	-1.07	-54.61
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004963400	0	31	-1.0	-57.58	289.01	-2.58	-60.16
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004963400	1	32	0.0	-82.54	292.48	-2.19	-84.73
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963401	0	38	0.0	-63.53	302.82	-0.40	-63.93
CC(C)(C)S(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004963402	0	31	-1.0	-48.57	284.85	-0.88	-49.45
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004963403	0	39	-1.0	-50.72	324.80	1.64	-49.08
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004963404	0	42	0.0	-43.26	342.18	2.47	-40.79
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)SC(N)=N1	REAL250004963405	0	31	-1.0	-53.07	283.87	-0.50	-53.57
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963406	0	39	0.0	-43.72	327.56	0.69	-43.03
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1Cl	REAL250004963407	0	32	-1.0	-55.72	292.89	1.25	-54.47
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC[NH2+]1	REAL250004963408	0	40	0.0	-46.28	318.14	2.41	-43.87
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004963409	0	45	0.0	-51.66	328.41	1.35	-50.31
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004963410	0	36	-1.0	-60.53	303.55	-2.00	-62.53
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004963411	0	39	0.0	-39.48	300.00	1.39	-38.09
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004963412	0	33	-1.0	-58.10	289.14	-0.84	-58.94
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004963413	0	39	-1.0	-56.93	317.82	2.82	-54.11
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004963414	0	33	0.0	-81.85	289.16	-0.97	-82.82
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004963414	1	32	-1.0	-55.21	285.70	-1.38	-56.59
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004963415	0	40	0.0	-60.33	318.20	3.16	-57.17
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004963416	0	37	0.0	-45.93	293.35	0.93	-45.00
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004963417	0	33	0.0	-55.46	275.59	-0.12	-55.58
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963418	0	38	0.0	-62.48	301.27	-1.82	-64.30
CC(C)(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004963419	0	40	0.0	-43.03	325.16	0.36	-42.67
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963420	0	42	0.0	-63.12	339.07	-1.75	-64.87
CC(C)(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004963421	0	42	0.0	-43.29	342.18	2.47	-40.82
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004963422	0	32	-1.0	-46.19	281.57	1.13	-45.06
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C([NH3+])C1=CC=CC=C1	REAL250004963423	0	42	0.0	-38.61	337.75	2.21	-36.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004963424	0	40	0.0	-79.90	326.37	2.98	-76.92
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004963425	0	40	0.0	-71.49	320.77	2.92	-68.57
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCCCC1	REAL250004963426	0	44	-1.0	-50.35	339.58	1.66	-48.69
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004963426	1	45	0.0	-46.65	342.83	1.96	-44.69
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963427	0	38	-1.0	-48.30	312.99	1.55	-46.75
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004963428	0	38	-1.0	-52.12	321.54	1.21	-50.91
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004963429	0	37	0.0	-59.63	299.82	1.05	-58.58
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004963430	0	31	-1.0	-44.17	276.45	-1.42	-45.59
CC(C)(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004963431	0	38	0.0	-69.47	293.66	-0.23	-69.70
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004963432	0	37	0.0	-60.64	302.27	1.20	-59.44
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CN=C(N)S1	REAL250004963433	0	34	-1.0	-49.96	309.24	0.47	-49.49
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004963434	0	36	0.0	-72.99	297.39	0.70	-72.29
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004963435	0	40	0.0	-48.32	320.14	2.22	-46.10
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004963436	0	34	0.0	-70.69	296.57	-1.86	-72.55
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004963436	1	33	-1.0	-47.08	293.11	-2.26	-49.34
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963437	0	32	-1.0	-49.80	280.17	-0.29	-50.09
CN1N=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1N	REAL250004963438	0	32	-1.0	-59.89	283.88	-0.79	-60.68
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963439	0	35	-1.0	-54.71	296.51	1.38	-53.33
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963440	0	44	0.0	-39.86	335.59	2.30	-37.56
CNC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CN(C)N=C1	REAL250004963441	0	38	-1.0	-56.95	327.31	-0.86	-57.81
C[NH2+]C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1=CN(C)N=C1	REAL250004963441	1	39	0.0	-45.35	326.73	0.36	-44.99
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963442	0	40	0.0	-56.41	322.05	-0.38	-56.79
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963443	0	40	-1.0	-50.14	319.02	0.22	-49.92
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963443	1	41	0.0	-46.35	321.21	0.77	-45.58
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963444	0	38	0.0	-41.38	308.37	1.45	-39.93
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250004963445	0	36	-1.0	-54.19	312.42	-1.50	-55.69
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963446	0	38	0.0	-40.37	307.47	1.29	-39.08
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004963447	0	31	-1.0	-53.09	287.77	-2.55	-55.64
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004963448	0	37	0.0	-70.28	300.25	-0.10	-70.38
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963449	0	39	0.0	-57.79	304.66	1.21	-56.58
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004963450	0	35	0.0	-85.52	305.78	-2.67	-88.19
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004963451	0	34	0.0	-65.80	280.37	-0.67	-66.47
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004963451	1	33	-1.0	-53.06	277.20	-2.03	-55.09
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004963452	0	31	-1.0	-57.57	276.41	-0.25	-57.82
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004963453	0	40	0.0	-38.61	327.81	2.87	-35.74
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004963454	0	37	0.0	-45.36	294.38	-0.91	-46.27
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004963454	1	36	-1.0	-47.18	291.30	-2.27	-49.45
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004963455	0	36	-1.0	-52.88	304.82	1.77	-51.11
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004963456	0	39	0.0	-66.65	312.16	1.41	-65.24
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004963457	0	37	0.0	-82.72	309.32	2.22	-80.50
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004963458	0	30	-1.0	-55.74	271.12	-2.12	-57.86
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963459	0	38	-1.0	-49.64	317.95	0.40	-49.24
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963459	1	39	0.0	-45.63	321.04	0.73	-44.90
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004963460	0	34	0.0	-65.83	280.37	-0.67	-66.50
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004963460	1	33	-1.0	-53.09	277.20	-2.03	-55.12
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963461	0	41	0.0	-40.53	312.88	0.47	-40.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004963462	0	39	0.0	-57.14	300.12	1.11	-56.03
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004963463	0	35	-1.0	-50.17	299.50	1.45	-48.72
CC(C)(C)S(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004963464	0	43	0.0	-62.84	343.85	1.68	-61.16
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004963465	0	36	-1.0	-57.51	305.39	2.08	-55.43
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004963466	0	39	0.0	-50.47	301.06	1.40	-49.07
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004963467	0	31	-1.0	-59.03	276.27	-1.11	-60.14
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004963468	0	36	0.0	-43.21	297.73	0.98	-42.23
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004963469	0	39	0.0	-71.41	299.62	1.09	-70.32
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963470	0	39	0.0	-41.40	309.60	1.43	-39.97
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004963471	0	39	0.0	-56.07	298.33	1.20	-54.87
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004963472	0	35	0.0	-69.37	301.56	-0.91	-70.28
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004963472	1	34	-1.0	-52.02	298.10	-1.31	-53.33
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963473	0	38	0.0	-67.38	311.96	1.30	-66.08
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004963474	0	38	0.0	-85.25	327.29	-1.91	-87.16
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=C1	REAL250004963475	0	39	0.0	-87.14	323.91	1.67	-85.47
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004963476	0	36	-1.0	-55.99	303.34	2.04	-53.95
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004963477	0	34	-1.0	-57.80	296.38	-0.27	-58.07
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004963478	0	35	-1.0	-56.14	300.41	1.69	-54.45
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963479	0	40	-1.0	-50.11	322.71	0.36	-49.75
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963479	1	41	0.0	-45.38	325.79	0.69	-44.69
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004963480	0	39	0.0	-63.85	309.68	0.34	-63.51
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004963481	0	40	0.0	-62.02	304.60	1.45	-60.57
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963482	0	41	0.0	-40.54	312.88	0.46	-40.08
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004963483	0	42	0.0	-39.39	329.94	1.95	-37.44
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004963484	0	30	-1.0	-48.44	268.61	-1.31	-49.75
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004963484	1	31	0.0	-39.49	269.22	-0.10	-39.59
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004963485	0	43	0.0	-58.93	333.82	2.71	-56.22
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004963486	0	32	-1.0	-49.45	279.88	-5.57	-55.02
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963487	0	38	-1.0	-49.85	305.83	0.13	-49.72
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963487	1	39	0.0	-53.89	308.99	0.37	-53.52
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004963488	0	41	-1.0	-49.65	316.73	0.84	-48.81
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004963488	1	42	0.0	-52.57	317.69	1.03	-51.54
CC(C)(C)S(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004963489	0	37	-1.0	-50.09	297.21	-0.13	-50.22
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004963490	0	36	-1.0	-49.65	296.56	-2.24	-51.89
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004963490	1	37	0.0	-47.57	294.97	-1.93	-49.50
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004963491	0	37	0.0	-44.39	314.76	1.49	-42.90
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963492	0	41	0.0	-41.73	317.49	0.61	-41.12
CC(C)(C)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004963493	0	42	0.0	-59.12	328.47	2.32	-56.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004963494	0	39	0.0	-90.94	327.74	1.73	-89.21
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963495	0	37	-1.0	-50.77	319.56	-0.87	-51.64
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963495	1	38	0.0	-55.00	320.69	-0.57	-55.57
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963496	0	34	-1.0	-46.46	297.66	-1.63	-48.09
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004963497	0	42	0.0	-64.81	328.10	1.15	-63.66
CC(C)(C)S(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004963498	0	36	-1.0	-53.01	303.90	-0.26	-53.27
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004963499	0	34	0.0	-40.80	276.39	-2.73	-43.53
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004963500	0	34	-1.0	-50.08	284.80	-2.34	-52.42
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004963500	1	35	0.0	-43.39	276.44	-0.75	-44.14
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963501	0	36	0.0	-40.85	297.27	-2.21	-43.06
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004963502	0	37	0.0	-60.38	297.06	1.38	-59.00
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963503	0	38	0.0	-44.22	315.98	-0.49	-44.71
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963504	0	38	-1.0	-51.58	301.20	-0.01	-51.59
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963504	1	39	0.0	-54.78	303.30	0.29	-54.49
CC1=NSC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1N	REAL250004963505	0	31	-1.0	-49.60	282.15	-0.85	-50.45
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963506	0	39	0.0	-60.57	304.78	0.81	-59.76
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963507	0	35	0.0	-43.82	296.75	-2.45	-46.27
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963507	1	34	-1.0	-44.66	293.28	-2.85	-47.51
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004963508	0	42	0.0	-63.04	313.31	1.41	-61.63
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004963509	0	35	0.0	-76.61	301.25	-0.88	-77.49
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004963510	0	31	-1.0	-44.80	278.06	-1.22	-46.02
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)SC(CN)=N1	REAL250004963511	0	34	-1.0	-50.87	306.46	-1.77	-52.64
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)SC(C[NH3+])=N1	REAL250004963511	1	35	0.0	-79.25	309.93	-1.36	-80.61
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004963512	0	40	0.0	-57.42	313.24	-0.88	-58.30
CC(C)(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004963513	0	42	0.0	-59.06	328.47	2.32	-56.74
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004963514	0	41	-1.0	-47.20	317.59	0.41	-46.79
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004963514	1	42	0.0	-53.81	326.86	0.79	-53.02
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004963515	0	36	-1.0	-50.34	302.46	0.29	-50.05
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004963516	0	38	0.0	-75.60	312.62	-1.60	-77.20
COC1CC(N)(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963517	0	36	-1.0	-46.60	300.97	-2.16	-48.76
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963517	1	37	0.0	-57.49	304.37	-1.87	-59.36
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004963518	0	42	0.0	-58.76	316.09	0.75	-58.01
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004963519	0	42	0.0	-66.00	325.37	1.65	-64.35
CC(C)(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004963520	0	42	0.0	-53.79	326.28	1.25	-52.54
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004963521	0	36	0.0	-54.60	300.92	0.66	-53.94
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004963522	0	37	0.0	-77.40	301.01	-1.00	-78.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004963523	0	37	0.0	-74.69	306.59	1.19	-73.50
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004963523	1	36	-1.0	-61.40	303.48	-0.16	-61.56
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004963524	0	37	-1.0	-53.40	314.25	0.16	-53.24
CC1=CC=CN=C1CC(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963525	0	40	-1.0	-52.49	333.28	0.03	-52.46
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CCC1=CC=NC=C1	REAL250004963526	0	40	-1.0	-48.03	340.39	0.35	-47.68
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004963527	0	40	0.0	-60.68	313.62	1.47	-59.21
CC(C)(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004963528	0	39	0.0	-60.43	312.75	1.55	-58.88
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004963529	0	43	0.0	-68.12	329.10	-0.95	-69.07
CC(C)(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004963530	0	43	0.0	-83.19	343.22	0.63	-82.56
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963531	0	37	-1.0	-46.55	307.09	-0.13	-46.68
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963531	1	38	0.0	-45.19	308.23	0.17	-45.02
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004963532	0	37	-1.0	-46.29	318.83	-0.44	-46.73
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004963533	0	31	-1.0	-52.05	275.75	-0.13	-52.18
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CC1CC=CCC1	REAL250004963534	0	42	-1.0	-49.71	334.79	1.39	-48.32
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004963534	1	43	0.0	-44.55	337.87	1.72	-42.83
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004963535	0	40	0.0	-70.35	317.33	-1.51	-71.86
CC(C)(C)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004963536	0	42	0.0	-58.12	327.29	1.81	-56.31
CC1=NC=C2C(=N1)CNC2C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963537	0	37	-1.0	-52.32	318.18	-1.28	-53.60
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC(OC)C1	REAL250004963538	0	40	0.0	-54.47	320.24	-0.13	-54.60
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(N)CCOCC1(C)C	REAL250004963539	0	42	-1.0	-51.50	318.94	-0.98	-52.48
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004963539	1	43	0.0	-50.64	317.22	-0.71	-51.35
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004963540	0	36	-1.0	-52.92	295.49	-3.82	-56.74
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004963540	1	37	0.0	-52.62	300.03	-3.63	-56.25
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004963541	0	42	0.0	-39.30	322.60	2.00	-37.30
CC(C)(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004963542	0	35	0.0	-47.86	286.72	-1.53	-49.39
CC(C)(C)S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004963542	1	34	-1.0	-49.40	283.35	-2.75	-52.15
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004963543	0	43	0.0	-61.60	321.17	2.13	-59.47
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963544	0	42	0.0	-48.74	336.85	3.14	-45.60
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1CCCCC1	REAL250004963545	0	44	-1.0	-46.83	344.46	1.51	-45.32
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004963545	1	45	0.0	-44.79	345.51	1.78	-43.01
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CCC1=CC=CC=N1	REAL250004963546	0	40	-1.0	-52.44	339.69	0.33	-52.11
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004963547	0	34	-1.0	-46.98	298.83	0.16	-46.82
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H](N)CCC1=CC=CC=C1	REAL250004963548	0	41	-1.0	-47.90	345.51	2.12	-45.78
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CCC1=CC=CC=C1	REAL250004963549	0	41	-1.0	-47.86	345.51	2.12	-45.74
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004963550	0	37	0.0	-65.98	305.55	-0.77	-66.75
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004963550	1	36	-1.0	-56.33	302.42	-2.15	-58.48
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004963551	0	40	0.0	-82.63	310.87	0.61	-82.02
CC(C)(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004963552	0	45	0.0	-42.75	346.68	2.06	-40.69
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004963553	0	33	0.0	-45.60	291.21	-0.11	-45.71
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCCCO1	REAL250004963554	0	42	-1.0	-51.14	334.54	-0.03	-51.17
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004963554	1	43	0.0	-39.37	337.67	0.29	-39.08
CC(C)(C)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004963555	0	37	0.0	-70.43	305.78	0.26	-70.17
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004963556	0	40	0.0	-61.47	319.16	1.93	-59.54
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004963557	0	40	0.0	-47.12	305.74	1.52	-45.60
CC1=C(C(N)C(=O)[N-]S(=O)(=O)C(C)(C)C)C=NN1C	REAL250004963558	0	38	-1.0	-54.38	319.81	-1.03	-55.41
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963559	0	40	0.0	-70.69	319.62	0.46	-70.23
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004963560	0	33	0.0	-52.24	285.57	-1.07	-53.31
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004963560	1	32	-1.0	-54.89	282.11	-1.48	-56.37
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004963561	0	43	0.0	-38.84	337.00	2.66	-36.18
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004963562	0	40	0.0	-40.65	312.30	1.85	-38.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004963563	0	45	0.0	-40.78	338.18	1.96	-38.82
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963564	0	39	0.0	-63.02	309.03	1.22	-61.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004963565	0	42	0.0	-72.98	320.12	1.15	-71.83
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004963566	0	40	0.0	-39.21	321.74	2.14	-37.07
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963567	0	33	-1.0	-47.56	286.99	0.86	-46.70
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004963568	0	35	-1.0	-44.61	303.83	-0.23	-44.84
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004963568	1	36	0.0	-50.32	307.00	0.04	-50.28
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963569	0	36	-1.0	-46.56	300.94	-2.15	-48.71
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963569	1	37	0.0	-50.75	303.97	-1.91	-52.66
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004963570	0	43	0.0	-61.31	331.82	2.17	-59.14
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963571	0	38	-1.0	-52.95	322.70	-0.90	-53.85
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004963572	0	39	-1.0	-50.16	313.02	-1.42	-51.58
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004963572	1	40	0.0	-46.88	317.75	-1.16	-48.04
COC(=O)[C@@]1(N)C[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963573	0	38	-1.0	-50.40	322.24	-0.67	-51.07
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963573	1	39	0.0	-63.32	325.37	-0.42	-63.74
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963574	0	39	0.0	-42.84	298.46	1.36	-41.48
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004963575	0	37	0.0	-42.65	303.02	0.17	-42.48
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963576	0	39	0.0	-63.05	309.02	1.22	-61.83
CC(C)(C)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004963577	0	33	0.0	-75.46	291.75	-0.79	-76.25
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004963578	0	36	0.0	-40.85	296.35	1.02	-39.83
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C(C)(C)C)C[NH2+]C1	REAL250004963579	0	37	0.0	-60.18	302.96	0.56	-59.62
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004963580	0	40	0.0	-86.54	326.39	2.98	-83.56
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004963581	0	42	0.0	-61.44	323.89	1.60	-59.84
C=CC1(CC(=O)[N-]S(=O)(=O)C(C)(C)C)CC[NH2+]CC1	REAL250004963582	0	43	0.0	-66.93	322.99	1.82	-65.11
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004963583	0	43	0.0	-42.00	331.21	2.25	-39.75
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C[NH2+]1	REAL250004963584	0	39	0.0	-42.66	303.10	1.43	-41.23
CC(C)(C)S(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004963585	0	35	0.0	-46.28	308.72	1.15	-45.13
CC(C)(C)S(=O)(=O)[N-]C(=O)CNCCC(F)(F)F	REAL250004963585	1	34	-1.0	-46.65	305.72	-0.21	-46.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004963586	0	43	0.0	-46.61	322.15	2.47	-44.14
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004963587	0	43	0.0	-39.30	332.46	2.64	-36.66
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004963588	0	33	0.0	-49.38	283.94	-1.14	-50.52
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004963589	0	43	0.0	-61.17	341.78	2.72	-58.45
COC1NC(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC1F	REAL250004963590	0	39	-1.0	-55.13	322.70	-1.90	-57.03
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)C1CC2CCC1C2	REAL250004963591	0	42	-1.0	-47.98	325.44	1.45	-46.53
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004963591	1	43	0.0	-46.49	326.33	1.75	-44.74
CC1CCC(C(=O)[N-]S(=O)(=O)C(C)(C)C)[NH2+]C1	REAL250004963592	0	39	0.0	-40.21	309.60	1.40	-38.81
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963593	0	35	0.0	-52.89	301.44	-1.18	-54.07
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963593	1	34	-1.0	-49.85	297.99	-1.50	-51.35
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963594	0	37	-1.0	-51.17	292.31	-0.60	-51.77
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963594	1	38	0.0	-50.11	294.62	-0.23	-50.34
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004963595	0	40	0.0	-41.68	317.29	1.78	-39.90
CC1=CC(C)=CC(C(N)C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004963596	0	41	-1.0	-50.40	342.94	1.86	-48.54
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004963597	0	36	0.0	-60.55	294.23	0.47	-60.08
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)[NH2+]C1	REAL250004963598	0	39	0.0	-45.58	302.07	1.18	-44.40
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004963599	0	43	0.0	-52.09	333.10	2.43	-49.66
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004963600	0	35	-1.0	-46.90	299.59	-0.29	-47.19
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004963600	1	36	0.0	-60.95	302.74	0.01	-60.94
CC(C)(C)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004963601	0	36	0.0	-68.29	301.98	-1.97	-70.26
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963602	0	41	0.0	-47.95	338.29	0.27	-47.68
CC(C)(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004963603	0	37	0.0	-43.68	298.19	1.47	-42.21
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004963604	0	41	0.0	-76.69	330.32	2.56	-74.13
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004963605	0	42	0.0	-81.33	327.18	1.05	-80.28
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004963606	0	41	-1.0	-49.34	309.41	1.29	-48.05
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004963606	1	42	0.0	-52.11	311.18	0.48	-51.63
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004963607	0	45	0.0	-52.68	334.09	2.13	-50.55
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004963608	0	40	0.0	-46.08	305.11	1.69	-44.39
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004963609	0	32	-1.0	-55.61	283.64	-1.22	-56.83
CC(C)(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004963610	0	37	0.0	-69.86	305.70	0.30	-69.56
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CS1	REAL250004963611	0	35	-1.0	-46.32	314.49	0.41	-45.91
CC(C)(C)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004963612	0	39	0.0	-73.59	316.50	0.61	-72.98
C#CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CC[NH2+]CC1	REAL250004963613	0	41	0.0	-56.39	317.85	2.35	-54.04
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)CN1	REAL250004963614	0	35	-1.0	-53.58	304.93	-4.46	-58.04
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NCCOC2=C1	REAL250004963615	0	37	-1.0	-59.77	314.15	0.98	-58.79
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)C2	REAL250004963616	0	41	0.0	-76.18	330.30	-0.99	-77.17
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=C(N)C=C(Cl)S1	REAL250004963617	0	29	-1.0	-48.66	283.66	0.48	-48.18
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963618	0	34	-1.0	-44.85	295.18	-1.56	-46.41
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963618	1	35	0.0	-38.87	298.38	-1.23	-40.10
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004963619	0	43	0.0	-59.58	337.82	2.59	-56.99
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2N1	REAL250004963620	0	36	-1.0	-54.03	313.89	0.50	-53.53
CC(C1=CC=CC=C1)C(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963621	0	41	-1.0	-46.95	332.49	2.18	-44.77
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004963622	0	40	0.0	-63.47	326.28	1.05	-62.42
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)[NH2+]1	REAL250004963623	0	39	0.0	-38.33	309.29	1.61	-36.72
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1[NH3+]	REAL250004963624	0	40	0.0	-44.73	303.67	1.43	-43.30
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004963625	0	40	0.0	-72.88	308.94	2.32	-70.56
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004963626	0	39	-1.0	-50.85	315.79	-1.17	-52.02
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004963627	0	40	0.0	-63.60	313.05	1.50	-62.10
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963628	0	38	0.0	-64.66	305.14	0.18	-64.48
CC(C)(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004963629	0	42	0.0	-61.91	340.60	2.16	-59.75
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004963630	0	39	-1.0	-50.02	308.81	0.58	-49.44
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004963630	1	40	0.0	-52.29	311.86	0.84	-51.45
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004963631	0	39	0.0	-78.14	328.61	1.52	-76.62
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004963632	0	39	0.0	-68.80	308.92	0.28	-68.52
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963633	0	35	-1.0	-49.15	294.57	-2.49	-51.64
CN1C=C(CC(N)C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004963634	0	38	-1.0	-49.72	327.24	-0.92	-50.64
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004963635	0	43	0.0	-73.13	335.25	1.21	-71.92
CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1CC[NH2+]C1	REAL250004963636	0	39	0.0	-66.35	308.75	1.09	-65.26
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004963637	0	39	0.0	-42.42	310.54	1.08	-41.34
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004963638	0	39	0.0	-41.48	310.71	1.15	-40.33
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004963639	0	37	0.0	-51.44	297.69	-1.54	-52.98
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004963640	0	36	0.0	-70.25	302.44	0.39	-69.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004963640	1	35	-1.0	-55.38	299.35	-1.00	-56.38
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004963641	0	42	0.0	-58.69	326.37	1.57	-57.12
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963642	0	41	0.0	-55.04	315.33	0.89	-54.15
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004963643	0	42	0.0	-58.66	320.47	1.90	-56.76
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004963644	0	43	0.0	-41.32	333.33	2.52	-38.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004963645	0	38	-1.0	-51.36	301.56	0.28	-51.08
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004963645	1	39	0.0	-45.76	304.44	0.60	-45.16
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004963646	0	40	0.0	-59.89	317.82	1.52	-58.37
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004963647	0	41	-1.0	-51.06	330.90	0.63	-50.43
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004963647	1	42	0.0	-46.04	334.02	0.96	-45.08
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)C1CC2(CCC2)C1	REAL250004963648	0	42	-1.0	-50.67	338.92	1.47	-49.20
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004963648	1	43	0.0	-46.51	342.60	1.71	-44.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004963649	0	43	0.0	-46.75	319.46	1.07	-45.68
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCNC2C1C2(F)F	REAL250004963650	0	36	-1.0	-46.82	301.76	0.27	-46.55
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004963651	0	31	-1.0	-46.86	278.11	-1.51	-48.37
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004963652	0	43	0.0	-54.09	335.69	1.32	-52.77
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004963653	0	39	0.0	-57.08	306.15	1.31	-55.77
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004963654	0	43	0.0	-84.37	328.87	0.99	-83.38
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C(C)(C)C)=N1	REAL250004963655	0	32	-1.0	-58.70	281.68	-1.41	-60.11
CC(C)(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004963656	0	40	0.0	-44.71	313.49	1.63	-43.08
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004963657	0	39	0.0	-71.54	309.00	0.13	-71.41
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004963658	0	41	0.0	-72.07	316.22	2.32	-69.75
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004963659	0	39	-1.0	-49.53	323.60	2.79	-46.74
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963660	0	41	-1.0	-47.43	339.90	-0.90	-48.33
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963660	1	42	0.0	-47.36	341.04	-0.59	-47.95
CCOCCC(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963661	0	38	-1.0	-50.89	317.67	-1.68	-52.57
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963661	1	39	0.0	-47.35	320.76	-1.35	-48.70
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004963662	0	39	0.0	-41.55	310.72	1.13	-40.42
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCOCC1	REAL250004963663	0	42	-1.0	-46.91	333.34	-0.31	-47.22
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004963663	1	43	0.0	-47.36	334.53	-0.41	-47.77
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004963664	0	36	0.0	-57.75	302.77	-4.29	-62.04
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1(N)CS(=O)(=O)C1	REAL250004963664	1	35	-1.0	-50.50	304.43	-4.55	-55.05
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004963665	0	37	0.0	-67.53	302.52	-1.95	-69.48
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004963666	0	39	0.0	-66.97	305.96	1.32	-65.65
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963667	0	40	-1.0	-46.64	317.00	0.57	-46.07
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963667	1	41	0.0	-42.93	314.39	0.61	-42.32
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004963668	0	35	-1.0	-47.94	297.24	-0.56	-48.50
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004963669	0	36	0.0	-43.54	300.21	0.94	-42.60
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004963669	1	35	-1.0	-47.46	297.62	-0.30	-47.76
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004963670	0	43	0.0	-54.78	323.69	1.00	-53.78
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004963671	0	39	0.0	-68.80	308.91	0.28	-68.52
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963672	0	40	0.0	-79.45	321.45	-1.38	-80.83
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004963673	0	43	0.0	-60.96	326.75	1.87	-59.09
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963674	0	35	-1.0	-50.16	301.70	-1.98	-52.14
CC(C)(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004963675	0	39	0.0	-68.66	314.28	1.33	-67.33
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004963676	0	42	0.0	-78.10	319.06	0.74	-77.36
CC(C)(C)S(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004963677	0	40	0.0	-72.30	326.19	-0.93	-73.23
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCNC2=CC=CC=C21	REAL250004963678	0	39	-1.0	-52.81	314.53	3.11	-49.70
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963679	0	38	-1.0	-53.58	316.26	0.91	-52.67
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NC=C(N)C=C1Cl	REAL250004963680	0	31	-1.0	-58.05	288.81	-0.65	-58.70
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004963681	0	35	0.0	-83.14	302.16	-0.98	-84.12
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004963682	0	40	0.0	-55.36	320.67	2.88	-52.48
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C)=C1	REAL250004963683	0	42	0.0	-61.01	343.66	2.01	-59.00
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004963684	0	43	0.0	-60.88	313.12	1.39	-59.49
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C[C@@H]2O1	REAL250004963685	0	41	0.0	-37.87	323.55	0.22	-37.65
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004963686	0	31	-1.0	-54.50	280.19	-2.14	-56.64
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004963686	1	32	0.0	-83.61	283.65	-1.74	-85.35
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@@H]2CC[C@@H](C2)C1	REAL250004963687	0	42	-1.0	-49.31	314.56	2.00	-47.31
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004963687	1	43	0.0	-47.40	319.02	1.54	-45.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004963688	0	42	0.0	-56.54	324.76	1.16	-55.38
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004963689	0	40	0.0	-62.86	310.94	1.97	-60.89
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=C(N)C=C2)CC1	REAL250004963690	0	39	-1.0	-53.50	322.68	3.15	-50.35
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004963691	0	40	0.0	-71.74	314.90	-0.24	-71.98
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004963692	0	40	0.0	-42.67	300.63	0.95	-41.72
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004963693	0	43	0.0	-75.55	333.03	2.34	-73.21
CC(C)(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004963694	0	40	0.0	-43.34	310.87	2.43	-40.91
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963695	0	35	-1.0	-47.73	299.93	-0.36	-48.09
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CSC=C1	REAL250004963696	0	35	-1.0	-46.04	314.10	0.25	-45.79
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(N)CC2CCC(C2)C1	REAL250004963697	0	42	-1.0	-49.30	314.50	2.02	-47.28
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004963697	1	43	0.0	-47.86	319.10	1.59	-46.27
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004963698	0	36	-1.0	-45.33	301.10	-0.77	-46.10
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004963698	1	37	0.0	-55.15	304.11	0.54	-54.61
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1F	REAL250004963699	0	32	-1.0	-53.45	289.53	0.96	-52.49
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C=N1	REAL250004963700	0	39	0.0	-70.24	330.74	-0.34	-70.58
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)=CC(C)=C1C[NH3+]	REAL250004963701	0	42	0.0	-90.50	339.30	1.98	-88.52
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963702	0	40	0.0	-49.09	314.47	-0.45	-49.54
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004963703	0	40	0.0	-73.24	321.69	-1.26	-74.50
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004963704	0	42	0.0	-51.64	338.93	2.81	-48.83
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963705	0	41	0.0	-42.08	321.47	0.74	-41.34
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004963706	0	37	0.0	-49.19	294.64	-0.17	-49.36
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)O1	REAL250004963706	1	36	-1.0	-52.25	292.62	-1.40	-53.65
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004963707	0	33	0.0	-70.01	287.91	-2.85	-72.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004963707	1	33	0.0	-86.13	287.81	-2.83	-88.96
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004963707	1	32	-1.0	-48.39	284.44	-3.25	-51.64
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004963708	0	39	0.0	-38.37	306.26	1.61	-36.76
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004963709	0	40	0.0	-69.71	312.11	1.49	-68.22
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963710	0	38	0.0	-41.91	299.48	-0.02	-41.93
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963711	0	38	0.0	-41.94	299.48	-0.02	-41.96
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004963712	0	39	0.0	-38.37	306.26	1.61	-36.76
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004963713	0	37	0.0	-49.65	301.67	0.83	-48.82
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004963714	0	31	-1.0	-47.58	287.08	-1.68	-49.26
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963715	0	41	0.0	-43.42	321.35	0.58	-42.84
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004963716	0	39	0.0	-66.98	305.96	1.31	-65.67
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004963717	0	43	0.0	-65.76	327.85	2.12	-63.64
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)CCC(F)(F)F	REAL250004963718	0	34	-1.0	-49.55	301.78	-0.55	-50.10
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004963718	1	35	0.0	-51.13	304.87	-0.22	-51.35
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=C(CN)S1	REAL250004963719	0	34	-1.0	-54.90	306.06	-1.83	-56.73
CC1=C(C(=O)[N-]S(=O)(=O)C(C)(C)C)N=C(C[NH3+])S1	REAL250004963719	1	35	0.0	-81.37	309.52	-1.44	-82.81
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004963720	0	37	0.0	-67.86	298.73	1.11	-66.75
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004963721	0	40	0.0	-57.07	319.17	1.47	-55.60
CCC1(C(=O)[N-]S(=O)(=O)C(C)(C)C)CCC[NH2+]C1	REAL250004963722	0	42	0.0	-42.78	311.45	2.34	-40.44
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004963723	0	40	0.0	-62.56	316.79	2.52	-60.04
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004963724	0	37	0.0	-44.45	289.23	-2.04	-46.49
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004963725	0	42	0.0	-68.69	320.79	1.38	-67.31
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004963726	0	39	-1.0	-47.15	314.32	1.02	-46.13
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004963726	1	40	0.0	-46.99	315.37	1.29	-45.70
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004963727	0	36	-1.0	-49.54	297.04	0.08	-49.46
CC(C)(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004963727	1	37	0.0	-43.62	290.66	1.14	-42.48
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2N1	REAL250004963728	0	39	-1.0	-51.00	325.05	2.62	-48.38
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004963729	0	35	0.0	-74.99	291.79	-2.55	-77.54
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963730	0	35	-1.0	-47.91	307.53	-0.37	-48.28
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004963731	0	32	-1.0	-60.13	284.11	0.86	-59.27
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004963732	0	40	0.0	-64.82	311.02	1.52	-63.30
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004963733	0	43	0.0	-63.15	323.61	2.34	-60.81
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004963734	0	35	0.0	-64.18	312.64	-1.27	-65.45
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1=CSC(CN)=N1	REAL250004963734	1	34	-1.0	-58.00	309.18	-1.68	-59.68
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004963735	0	31	-1.0	-51.43	289.46	-2.35	-53.78
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004963735	1	32	0.0	-79.84	292.92	-1.94	-81.78
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963736	0	36	0.0	-70.46	305.22	-1.00	-71.46
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963736	1	35	-1.0	-50.98	301.76	-1.40	-52.38
CC(C)(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004963737	0	45	0.0	-57.41	342.87	2.52	-54.89
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963738	0	44	0.0	-55.79	331.01	1.48	-54.31
CCOCC(N)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963739	0	35	-1.0	-47.93	298.41	-2.42	-50.35
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004963740	0	35	-1.0	-56.06	302.76	-1.23	-57.29
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004963740	1	35	-1.0	-48.80	303.44	-1.18	-49.98
CC(C)(C)S(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004963741	0	43	0.0	-72.74	343.96	1.69	-71.05
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004963742	0	43	0.0	-74.34	332.73	2.37	-71.97
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004963743	0	39	0.0	-55.13	304.34	0.95	-54.18
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004963744	0	43	0.0	-73.83	340.20	2.76	-71.07
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963745	0	35	0.0	-69.93	290.29	-0.80	-70.73
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004963746	0	35	0.0	-86.93	305.17	-0.97	-87.90
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004963747	0	38	0.0	-42.36	315.89	-0.09	-42.45
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004963748	0	37	0.0	-58.41	296.23	-0.07	-58.48
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004963749	0	37	0.0	-72.95	295.46	1.09	-71.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004963750	0	37	0.0	-69.96	301.65	-1.97	-71.93
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004963751	0	40	0.0	-59.62	314.41	-1.37	-60.99
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004963752	0	40	0.0	-74.31	310.10	0.92	-73.39
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004963753	0	37	0.0	-70.29	294.44	1.33	-68.96
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004963754	0	40	0.0	-60.61	313.40	1.48	-59.13
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004963755	0	37	0.0	-70.35	304.67	0.47	-69.88
CC(C)(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004963756	0	45	0.0	-64.02	333.05	2.13	-61.89
CC(C)(C)S(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004963757	0	40	0.0	-94.32	324.28	2.05	-92.27
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004963758	0	38	0.0	-49.04	297.77	-1.00	-50.04
CC(C)(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004963759	0	39	-1.0	-49.38	325.23	2.82	-46.56
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004963760	0	40	0.0	-66.31	315.38	0.63	-65.68
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004963761	0	39	0.0	-52.96	312.35	1.16	-51.80
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004963762	0	33	-1.0	-56.40	288.70	-1.26	-57.66
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004963762	1	34	0.0	-71.21	292.17	0.24	-70.97
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004963763	0	40	0.0	-68.54	317.58	0.91	-67.63
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004963764	0	39	0.0	-54.85	305.53	0.96	-53.89
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004963765	0	40	0.0	-61.40	316.81	0.54	-60.86
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004963765	1	39	-1.0	-53.51	314.12	-0.67	-54.18
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004963766	0	39	0.0	-67.64	310.33	0.18	-67.46
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004963767	0	37	0.0	-56.87	293.66	0.99	-55.88
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004963768	0	40	0.0	-72.16	305.03	1.72	-70.44
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004963769	0	37	0.0	-56.22	300.16	1.03	-55.19
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004963770	0	39	0.0	-53.55	316.20	1.03	-52.52
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963771	0	42	0.0	-60.34	326.71	1.52	-58.82
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004963772	0	36	0.0	-79.67	299.03	-0.21	-79.88
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004963773	0	36	0.0	-70.37	300.09	-0.15	-70.52
CC(C)(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004963774	0	41	0.0	-61.55	325.84	1.08	-60.47
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CNC2(CCC2)CO1	REAL250004963774	1	40	-1.0	-53.37	321.94	-0.10	-53.47
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004963775	0	36	0.0	-37.63	303.21	0.99	-36.64
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004963776	0	39	0.0	-45.34	317.33	-1.23	-46.57
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004963777	0	40	0.0	-52.16	310.48	0.71	-51.45
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H]1C1=CC=CC=C1	REAL250004963778	0	39	-1.0	-49.50	324.93	1.84	-47.66
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004963779	0	39	-1.0	-47.84	313.09	-1.25	-49.09
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004963779	1	40	0.0	-48.94	314.26	-0.95	-49.89
CC(C)(C)S(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004963780	0	44	0.0	-82.96	342.47	-1.53	-84.49
CC(C)(C)S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004963781	0	32	-1.0	-43.84	281.64	-0.88	-44.72
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963782	0	36	-1.0	-47.89	293.53	-1.85	-49.74
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C(C)(C)C	REAL250004963782	1	37	0.0	-40.03	296.73	-0.53	-40.56
CC(C)(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004963783	0	41	0.0	-78.92	327.30	-1.06	-79.98
CC(C)(C)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004963784	0	37	0.0	-41.84	291.84	1.11	-40.73
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963785	0	40	0.0	-43.83	321.45	-0.18	-44.01
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C(C)(C)C)C1	REAL250004963786	0	40	0.0	-42.01	324.92	-0.02	-42.03
CC(C)(C)S(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004963787	0	39	-1.0	-47.51	315.50	0.94	-46.57
CC(C)(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004963787	1	40	0.0	-46.79	319.32	1.34	-45.45
CC(C)(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004963788	0	36	0.0	-82.33	310.78	-1.17	-83.50
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)CCC[NH3+])CC1	REAL250004963789	0	40	0.0	-71.48	324.32	-1.30	-72.78
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C(C)N)CC1	REAL250004963790	0	36	-1.0	-51.07	299.07	-2.44	-53.51
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])CC1	REAL250004963790	1	37	0.0	-51.17	301.99	-2.06	-53.23
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963791	0	39	-1.0	-54.56	318.44	-1.61	-56.17
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963791	1	40	0.0	-49.65	321.55	-1.27	-50.92
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)CON)CC1	REAL250004963792	0	34	-1.0	-56.18	293.30	-1.74	-57.92
C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963793	0	37	0.0	-48.36	304.71	-0.70	-49.06
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C2(N)CC2)CC1	REAL250004963794	0	37	-1.0	-54.74	309.02	-1.49	-56.23
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963795	0	40	0.0	-60.66	325.26	-0.20	-60.86
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])CC1	REAL250004963796	0	40	0.0	-48.39	321.67	-1.20	-49.59
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)CC1	REAL250004963797	0	36	-1.0	-54.35	298.78	-2.39	-56.74
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])CC1	REAL250004963797	1	37	0.0	-51.40	303.08	-2.09	-53.49
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963798	0	40	0.0	-47.38	319.89	-0.27	-47.65
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)[C@H](C)N)CC1	REAL250004963799	0	36	-1.0	-50.83	299.77	-2.41	-53.24
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])CC1	REAL250004963799	1	37	0.0	-50.88	302.69	-2.03	-52.91
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963800	0	40	0.0	-46.96	326.39	0.15	-46.81
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963801	0	40	0.0	-47.16	320.59	-0.24	-47.40
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])CC1	REAL250004963802	0	40	0.0	-66.11	320.90	-1.40	-67.51
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])CC1	REAL250004963803	0	40	0.0	-49.68	320.65	-1.25	-50.93
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])CC1	REAL250004963804	0	40	0.0	-48.59	319.97	-1.28	-49.87
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963805	0	39	-1.0	-54.43	319.45	-1.56	-55.99
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963805	1	40	0.0	-50.07	320.83	-1.32	-51.39
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CCN(C(C)=O)CC1	REAL250004963806	0	40	0.0	-47.41	320.60	-0.23	-47.64
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)CC1	REAL250004963807	0	37	-1.0	-57.57	313.52	-1.03	-58.60
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)CC1	REAL250004963808	0	37	-1.0	-57.27	312.51	-1.08	-58.35
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)CC1	REAL250004963809	0	36	-1.0	-48.15	306.26	-2.27	-50.42
CC(=O)N1CCC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])CC1	REAL250004963810	0	38	0.0	-70.11	313.09	-1.34	-71.45
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963811	0	42	0.0	-55.86	325.51	1.11	-54.75
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCC1)C1CCOCC1	REAL250004963812	0	41	0.0	-42.14	315.47	-0.44	-42.58
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCC1)C1CCCCC1	REAL250004963813	0	43	0.0	-41.03	324.80	1.95	-39.08
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3CCC3)CC12	REAL250004963814	0	38	0.0	-74.61	296.59	0.89	-73.72
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004963815	0	37	0.0	-38.52	292.77	1.59	-36.93
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)[C@H]2C[C@H]21	REAL250004963816	0	35	0.0	-74.53	287.52	0.32	-74.21
NC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC2CCC1CC2	REAL250004963817	0	40	-1.0	-54.59	305.08	0.86	-53.73
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CC2CCC1CC2	REAL250004963817	1	41	0.0	-52.38	307.93	1.19	-51.19
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250004963818	0	37	0.0	-49.12	289.56	1.49	-47.63
NC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1F	REAL250004963819	0	33	-1.0	-53.80	290.97	0.69	-53.11
O=C([N-]S(=O)(=O)C1CCC1)C12CCC1CC[NH2+]2	REAL250004963820	0	35	0.0	-49.31	280.18	1.23	-48.08
CN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(N)=N1	REAL250004963821	0	30	-1.0	-54.70	268.38	-0.41	-55.11
COCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC[NH2+]C1	REAL250004963822	0	41	0.0	-47.55	319.23	0.80	-46.75
O=C([N-]S(=O)(=O)C1CCC1)C12CCC(C[NH2+]1)C2	REAL250004963823	0	35	0.0	-48.43	281.27	0.92	-47.51
O=C([N-]S(=O)(=O)C1CCC1)C12CC1C[NH2+]CCC2	REAL250004963824	0	38	0.0	-67.35	298.34	1.83	-65.52
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004963825	0	41	0.0	-80.09	324.85	1.56	-78.53
NC(CC1=NC=CS1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963826	0	32	-1.0	-48.37	295.91	-1.62	-49.99
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963827	0	39	0.0	-42.54	312.43	0.99	-41.55
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963828	0	39	0.0	-48.28	324.69	0.27	-48.01
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)S1	REAL250004963829	0	31	0.0	-84.23	284.45	-0.01	-84.24
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963830	0	39	0.0	-42.39	312.42	0.99	-41.40
N#CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC[NH2+]CC1	REAL250004963831	0	38	0.0	-64.22	310.21	1.43	-62.79
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004963832	0	37	0.0	-61.03	299.25	1.60	-59.43
CC(CC(=O)[N-]S(=O)(=O)C1CCC1)C1CCC[NH2+]C1	REAL250004963833	0	43	0.0	-69.96	327.51	2.40	-67.56
CC(CC(=O)[N-]S(=O)(=O)C1CCC1)C1CC[NH2+]CC1	REAL250004963834	0	43	0.0	-73.30	327.48	2.45	-70.85
CC([NH3+])C1=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=CS1	REAL250004963835	0	33	0.0	-83.44	298.71	-1.54	-84.98
CC(N)C1=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=CS1	REAL250004963835	1	32	-1.0	-55.93	295.44	-1.87	-57.80
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004963836	0	35	0.0	-40.59	292.49	1.34	-39.25
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)C1CCC1	REAL250004963837	0	41	0.0	-67.44	297.20	1.61	-65.83
O=C([N-]S(=O)(=O)C1CCC1)C1=CCC[NH2+]CC1	REAL250004963838	0	35	0.0	-75.03	281.11	1.45	-73.58
NC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCCCC1	REAL250004963839	0	42	-1.0	-50.38	317.08	1.60	-48.78
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCCCC1	REAL250004963839	1	43	0.0	-46.68	319.90	1.49	-45.19
O=C(CC1CNC2=CC=CC=C21)[N-]S(=O)(=O)C1CCC1	REAL250004963840	0	37	-1.0	-49.25	311.32	2.46	-46.79
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963841	0	39	0.0	-50.92	298.97	0.02	-50.90
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963842	0	40	0.0	-41.76	299.55	0.69	-41.07
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2CC[NH2+]CC2=N1	REAL250004963843	0	37	0.0	-85.15	309.05	1.03	-84.12
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2CCNCC2=N1	REAL250004963843	1	36	-1.0	-57.53	305.89	-0.36	-57.89
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963844	0	37	0.0	-59.38	291.73	0.77	-58.61
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963845	0	36	-1.0	-48.50	319.03	-0.08	-48.58
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963845	1	37	0.0	-38.82	319.75	0.26	-38.56
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963846	0	36	-1.0	-50.01	307.52	2.23	-47.78
[NH3+]C1CC2=CC=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=C2C1	REAL250004963847	0	38	0.0	-93.29	316.21	2.05	-91.24
COCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]CC1	REAL250004963848	0	41	0.0	-57.05	319.27	0.55	-56.50
COCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]C1	REAL250004963849	0	38	0.0	-56.56	306.35	-0.15	-56.71
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963850	0	36	-1.0	-51.33	314.35	0.39	-50.94
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963850	1	37	0.0	-56.83	315.48	0.69	-56.14
CN1CC(C(=O)[N-]S(=O)(=O)C2CCC2)NCC1=O	REAL250004963851	0	34	-1.0	-47.02	288.93	-2.51	-49.53
CC(C)C(C(=O)[N-]S(=O)(=O)C1CCC1)C(C)[NH3+]	REAL250004963852	0	39	0.0	-50.66	295.85	0.81	-49.85
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963853	0	42	0.0	-40.65	309.13	0.87	-39.78
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963854	0	33	-1.0	-51.78	290.90	-0.43	-52.21
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963854	1	34	0.0	-51.52	293.98	-0.10	-51.62
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963855	0	37	0.0	-68.99	291.54	0.24	-68.75
O=C([N-]S(=O)(=O)C1CCC1)C1CC12CCC[NH2+]C2	REAL250004963856	0	38	0.0	-50.72	304.33	1.95	-48.77
CCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC[NH2+]1	REAL250004963857	0	37	0.0	-47.45	290.81	1.75	-45.70
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963858	0	40	0.0	-48.73	327.76	3.43	-45.30
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CO1	REAL250004963859	0	31	0.0	-79.24	276.07	-0.99	-80.23
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CO1	REAL250004963859	1	30	-1.0	-55.94	272.61	-1.40	-57.34
O=C([N-]S(=O)(=O)C1CCC1)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004963860	0	38	0.0	-69.88	316.51	-0.21	-70.09
O=C([N-]S(=O)(=O)C1CCC1)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004963860	1	38	0.0	-88.14	317.36	-0.05	-88.19
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963861	0	30	-1.0	-50.17	263.04	-0.92	-51.09
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963862	0	37	0.0	-77.32	321.32	0.79	-76.53
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963863	0	34	0.0	-70.49	281.30	-1.44	-71.93
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CCC3)(C1)C2	REAL250004963864	0	35	0.0	-85.54	292.15	0.38	-85.16
NC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC2(CCC2)C1	REAL250004963865	0	37	-1.0	-49.75	299.50	0.64	-49.11
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CC2(CCC2)C1	REAL250004963865	1	38	0.0	-50.36	304.21	1.06	-49.30
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCC1	REAL250004963866	0	36	0.0	-84.28	303.47	2.03	-82.25
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963867	0	42	0.0	-50.80	317.50	0.79	-50.01
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963868	0	37	0.0	-59.28	298.02	1.39	-57.89
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004963869	0	41	0.0	-74.51	326.74	2.76	-71.75
O=C([N-]S(=O)(=O)C1CCC1)C(F)C1CC[NH2+]C1	REAL250004963870	0	34	0.0	-53.48	279.88	0.54	-52.94
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963871	0	35	0.0	-51.97	283.74	-2.18	-54.15
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963872	0	36	-1.0	-48.70	305.29	-1.69	-50.39
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004963873	0	37	0.0	-69.32	295.23	0.27	-69.05
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963874	0	37	0.0	-46.69	284.66	0.24	-46.45
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004963875	0	37	0.0	-58.39	288.90	0.04	-58.35
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963876	0	40	0.0	-47.39	301.44	0.84	-46.55
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963877	0	37	0.0	-69.67	296.09	0.37	-69.30
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]1	REAL250004963878	0	37	0.0	-64.80	295.89	1.32	-63.48
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=NC2=C1CCN2	REAL250004963879	0	33	-1.0	-53.03	285.31	1.22	-51.81
O=C([N-]S(=O)(=O)C1CCC1)C1CC2C=CC1[NH2+]C2	REAL250004963880	0	36	0.0	-60.50	286.88	1.35	-59.15
O=C([N-]S(=O)(=O)C1CCC1)C1CCC(C2CC2)[NH2+]1	REAL250004963881	0	38	0.0	-37.85	308.18	2.20	-35.65
COC1=CC=CC(NCC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004963882	0	37	-1.0	-49.75	316.78	1.06	-48.69
CC(C(=O)[N-]S(=O)(=O)C1CCC1)N1CCNCC1=O	REAL250004963883	0	37	-1.0	-61.46	303.41	-0.71	-62.17
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)N1C=C(N)C=N1	REAL250004963884	0	36	-1.0	-51.09	307.77	-0.29	-51.38
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)N1C=CC(N)=N1	REAL250004963885	0	36	-1.0	-53.90	308.47	0.80	-53.10
O=C([N-]S(=O)(=O)C1CCC1)C1[NH2+]CC12CCOCC2	REAL250004963886	0	39	0.0	-47.29	298.36	0.03	-47.26
O=C([N-]S(=O)(=O)C1CCC1)C1[NH2+]CC12CCCC2	REAL250004963887	0	38	0.0	-48.39	300.91	1.21	-47.18
O=C([N-]S(=O)(=O)C1CCC1)C1CNCCS1(=O)=O	REAL250004963888	0	33	-1.0	-64.16	289.71	-3.83	-67.99
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004963889	0	38	0.0	-46.21	308.51	-0.41	-46.62
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963890	0	35	0.0	-65.45	282.63	-0.78	-66.23
CC1=CC=CC2=C1CC(C(=O)[N-]S(=O)(=O)C1CCC1)N2	REAL250004963891	0	37	-1.0	-52.45	313.37	2.65	-49.80
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004963892	0	38	0.0	-73.38	309.74	1.97	-71.41
O=C([N-]S(=O)(=O)C1CCC1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004963893	0	36	0.0	-58.08	290.24	-0.85	-58.93
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCOC1	REAL250004963894	0	38	0.0	-58.57	293.48	-0.65	-59.22
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963895	0	30	-1.0	-45.97	279.97	-0.59	-46.56
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)OC(C[NH3+])=C1	REAL250004963896	0	34	0.0	-82.38	293.66	-0.34	-82.72
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)OC(CN)=C1	REAL250004963896	1	33	-1.0	-56.33	289.93	-0.74	-57.07
COCC1(C(=O)[N-]S(=O)(=O)C2CCC2)C[NH2+]CCO1	REAL250004963897	0	39	0.0	-49.64	313.53	-1.39	-51.03
COCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CNCCO1	REAL250004963897	1	38	-1.0	-50.83	310.65	-2.75	-53.58
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963898	0	34	0.0	-46.97	287.92	-0.90	-47.87
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1CCC1	REAL250004963899	0	37	0.0	-53.97	308.72	2.12	-51.85
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1CCC1	REAL250004963900	0	38	0.0	-60.19	306.37	1.92	-58.27
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)C2CCC2)CCOCC1	REAL250004963901	0	41	0.0	-40.85	302.40	0.15	-40.70
NCC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=CO1	REAL250004963902	0	29	-1.0	-52.91	263.21	-4.95	-57.86
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=CO1	REAL250004963902	1	30	0.0	-56.87	266.70	-4.54	-61.41
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1(F)F	REAL250004963903	0	31	0.0	-59.55	271.69	-0.68	-60.23
O=C([N-]S(=O)(=O)C1CCC1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004963904	0	38	0.0	-58.82	296.39	1.57	-57.25
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963905	0	38	0.0	-62.77	312.34	1.85	-60.92
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963906	0	40	0.0	-69.67	302.51	0.77	-68.90
CN1N=CC(N)=C1CCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963907	0	36	-1.0	-49.19	311.38	-0.26	-49.45
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963908	0	37	0.0	-55.27	296.55	1.17	-54.10
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004963909	0	37	0.0	-91.59	318.13	-0.45	-92.04
N#CC1C[NH2+]CC12CC(C(=O)[N-]S(=O)(=O)C1CCC1)C2	REAL250004963910	0	39	0.0	-81.27	320.35	1.66	-79.61
O=C([N-]S(=O)(=O)C1CCC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004963911	0	35	0.0	-36.47	271.93	1.87	-34.60
[NH3+]C1CCCN2N=C(C(=O)[N-]S(=O)(=O)C3CCC3)C=C12	REAL250004963912	0	38	0.0	-84.75	315.55	-0.59	-85.34
O=C([N-]S(=O)(=O)C1CCC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004963913	0	35	0.0	-60.63	275.21	0.72	-59.91
O=C([N-]S(=O)(=O)C1CCC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004963914	0	35	0.0	-48.92	281.78	1.44	-47.48
[NH3+]CCC1=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=CS1	REAL250004963915	0	33	0.0	-88.30	300.60	-1.44	-89.74
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004963916	0	30	-1.0	-56.73	267.11	0.75	-55.98
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004963917	0	30	-1.0	-57.32	266.99	0.76	-56.56
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004963918	0	34	0.0	-88.90	292.84	0.92	-87.98
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963919	0	36	-1.0	-47.82	310.50	1.31	-46.51
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963920	0	30	-1.0	-52.34	262.39	1.04	-51.30
O=C([N-]S(=O)(=O)C1CCC1)[C@H]1CC2=CC=CC=C2CN1	REAL250004963921	0	37	-1.0	-51.79	310.61	1.63	-50.16
O=C([N-]S(=O)(=O)C1CCC1)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004963921	1	38	0.0	-40.39	312.98	2.99	-37.40
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963922	0	39	0.0	-44.65	303.04	1.70	-42.95
N[C@H](C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1	REAL250004963923	0	33	-1.0	-52.21	286.72	0.52	-51.69
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCC1)CC1=CC=CC=C1	REAL250004963924	0	40	0.0	-43.43	328.58	2.46	-40.97
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963925	0	39	0.0	-77.42	319.62	0.98	-76.44
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1	REAL250004963926	0	37	0.0	-41.27	307.37	1.71	-39.56
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004963927	0	34	0.0	-78.41	292.84	0.92	-77.49
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1N	REAL250004963928	0	33	-1.0	-57.30	284.88	1.52	-55.78
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=C1N	REAL250004963929	0	33	-1.0	-58.35	284.78	1.53	-56.82
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004963930	0	33	-1.0	-52.37	289.50	1.34	-51.03
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004963931	0	33	-1.0	-52.56	289.29	1.34	-51.22
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCC1	REAL250004963932	0	37	0.0	-64.93	292.57	1.31	-63.62
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2NCCC2=C1	REAL250004963933	0	34	-1.0	-57.92	291.99	2.08	-55.84
O=C([N-]S(=O)(=O)C1CCC1)C1CC12CC[NH2+]CC2	REAL250004963934	0	38	0.0	-67.10	301.73	1.93	-65.17
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCC1	REAL250004963935	0	36	0.0	-64.43	288.32	-1.54	-65.97
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004963936	0	37	0.0	-60.65	288.98	0.08	-60.57
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1CCC1	REAL250004963937	0	33	-1.0	-47.75	287.09	1.78	-45.97
COC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]CC1	REAL250004963938	0	38	0.0	-53.13	293.73	-0.61	-53.74
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963939	0	33	-1.0	-47.65	295.44	-0.47	-48.12
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963939	1	34	0.0	-48.34	296.57	-0.16	-48.50
N[C@@H](C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1	REAL250004963940	0	33	-1.0	-52.29	286.75	0.52	-51.77
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963941	0	33	-1.0	-51.31	293.49	-0.49	-51.80
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963941	1	34	0.0	-48.53	296.58	-0.16	-48.69
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004963942	0	40	0.0	-69.06	315.00	2.04	-67.02
O=C([N-]S(=O)(=O)C1CCC1)C1NCCC2=CC=CC=C21	REAL250004963943	0	37	-1.0	-53.02	305.40	1.86	-51.16
O=C([N-]S(=O)(=O)C1CCC1)C1[NH2+]CCC2=CC=CC=C21	REAL250004963943	1	38	0.0	-43.37	306.84	3.55	-39.82
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963944	0	36	-1.0	-47.90	310.30	1.32	-46.58
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCC1	REAL250004963945	0	40	0.0	-72.54	315.01	2.05	-70.49
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004963946	0	38	0.0	-70.48	309.32	0.96	-69.52
O=C([N-]S(=O)(=O)C1CCC1)C1CSCN1	REAL250004963947	0	28	-1.0	-49.06	254.97	-1.32	-50.38
O=C([N-]S(=O)(=O)C1CCC1)C1CSC[NH2+]1	REAL250004963947	1	29	0.0	-39.62	255.83	-0.12	-39.74
COCCC(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963948	0	33	-1.0	-47.95	284.18	-2.62	-50.57
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963948	1	34	0.0	-47.55	285.31	-2.32	-49.87
NC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1	REAL250004963949	0	33	-1.0	-49.73	286.73	0.51	-49.22
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004963950	0	37	0.0	-67.38	292.57	1.30	-66.08
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1	REAL250004963951	0	37	0.0	-60.83	308.87	1.33	-59.50
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]CC1	REAL250004963952	0	37	0.0	-55.13	288.64	1.00	-54.13
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC[NH2+]C1	REAL250004963953	0	37	0.0	-44.60	288.60	1.22	-43.38
CCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]C1	REAL250004963954	0	37	0.0	-51.36	289.77	1.62	-49.74
NC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004963955	0	30	-1.0	-55.80	279.62	1.22	-54.58
[NH3+]C(CCC(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CC=C1	REAL250004963956	0	40	0.0	-66.71	329.71	2.42	-64.29
NC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=C1F	REAL250004963957	0	30	-1.0	-50.77	272.54	0.85	-49.92
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004963958	0	37	0.0	-78.88	295.25	0.28	-78.60
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004963959	0	37	0.0	-60.75	288.90	0.07	-60.68
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004963960	0	29	-1.0	-53.60	261.97	-0.16	-53.76
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004963961	0	35	0.0	-40.73	283.93	-0.81	-41.54
O=C(CC1COCCN1)[N-]S(=O)(=O)C1CCC1	REAL250004963961	1	34	-1.0	-48.89	280.89	-2.10	-50.99
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)S1	REAL250004963962	0	26	-1.0	-54.05	253.41	-1.09	-55.14
NCC1=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=CS1	REAL250004963963	0	29	-1.0	-56.05	275.62	-2.60	-58.65
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=CS1	REAL250004963963	1	30	0.0	-82.80	279.09	-2.19	-84.99
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)C1CCC1	REAL250004963964	0	29	-1.0	-48.69	271.26	-0.88	-49.57
NC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC2=CC=CC=C2C1	REAL250004963965	0	37	-1.0	-51.25	311.40	1.62	-49.63
COC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963966	0	37	-1.0	-55.72	313.35	0.13	-55.59
CS(=O)(=O)CC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963967	0	35	-1.0	-63.54	312.39	-4.17	-67.71
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1CCC1)CC1=CC=CC=C1	REAL250004963968	0	40	0.0	-43.46	328.78	2.45	-41.01
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)SC(N)=N1	REAL250004963969	0	29	-1.0	-53.42	270.48	-0.52	-53.94
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963970	0	37	0.0	-43.96	313.96	0.69	-43.27
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(Cl)=C1	REAL250004963971	0	30	-1.0	-56.36	279.30	1.23	-55.13
C=CCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC[NH2+]1	REAL250004963972	0	38	0.0	-45.99	304.70	2.40	-43.59
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2CCC2)CCCCC1	REAL250004963973	0	43	0.0	-57.81	315.03	1.34	-56.47
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)C1CCC1	REAL250004963974	0	34	-1.0	-60.97	290.16	-2.01	-62.98
O=C([N-]S(=O)(=O)C1CCC1)C1CCCCC[NH2+]1	REAL250004963975	0	37	0.0	-39.69	286.57	1.38	-38.31
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(O)=C1	REAL250004963976	0	31	-1.0	-58.76	275.54	-0.86	-59.62
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC2=C1CCCN2	REAL250004963977	0	37	-1.0	-57.58	304.42	2.80	-54.78
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004963978	0	31	0.0	-82.09	275.77	-0.99	-83.08
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004963978	1	30	-1.0	-55.88	272.30	-1.40	-57.28
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CC2=CC=CC=C21	REAL250004963979	0	38	0.0	-60.79	306.77	3.22	-57.57
O=C([N-]S(=O)(=O)C1CCC1)C12CCC(CC1)[NH2+]2	REAL250004963980	0	35	0.0	-47.53	281.28	0.83	-46.70
O=C([N-]S(=O)(=O)C1CCC1)C1(F)CC[NH2+]C1	REAL250004963981	0	31	0.0	-56.07	261.92	-0.14	-56.21
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963982	0	36	0.0	-62.52	287.80	-1.83	-64.35
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1CCC1	REAL250004963983	0	38	0.0	-42.96	311.57	0.35	-42.61
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963984	0	40	0.0	-63.67	325.47	-1.77	-65.44
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCC1)CC1=CC=CC=C1	REAL250004963985	0	40	0.0	-43.42	328.58	2.46	-40.96
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963986	0	30	-1.0	-46.73	268.17	1.11	-45.62
CC(C(=O)[N-]S(=O)(=O)C1CCC1)C([NH3+])C1=CC=CC=C1	REAL250004963987	0	40	0.0	-40.34	318.37	2.21	-38.13
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2CC[NH2+]CC2=C1	REAL250004963988	0	38	0.0	-80.83	312.98	2.96	-77.87
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC2=C1CC[NH2+]C2	REAL250004963989	0	38	0.0	-72.48	307.38	2.90	-69.58
NC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963990	0	42	-1.0	-50.70	329.26	1.43	-49.27
[NH3+]C(CC1CCCCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963990	1	43	0.0	-46.69	331.22	2.00	-44.69
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963991	0	36	-1.0	-48.26	298.68	1.65	-46.61
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004963992	0	36	-1.0	-52.65	308.17	1.20	-51.45
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CC12CC2	REAL250004963993	0	35	0.0	-60.64	286.87	0.98	-59.66
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004963994	0	29	-1.0	-46.18	261.95	-1.26	-47.44
O=C([N-]S(=O)(=O)C1CCC1)C1CC12CC[NH2+]C2	REAL250004963995	0	35	0.0	-66.86	285.97	1.22	-65.64
NC1=NC=C(CCC(=O)[N-]S(=O)(=O)C2CCC2)S1	REAL250004963996	0	32	-1.0	-50.42	295.86	0.45	-49.97
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CCC1(F)F	REAL250004963997	0	34	0.0	-72.60	283.92	0.69	-71.91
O=C([N-]S(=O)(=O)C1CCC1)C1([NH2+]C2CC2)CCC1	REAL250004963998	0	38	0.0	-48.63	307.74	2.32	-46.31
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004963999	0	32	0.0	-70.99	282.97	-1.86	-72.85
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004963999	1	31	-1.0	-47.60	279.51	-2.27	-49.87
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964000	0	30	-1.0	-50.14	267.29	-0.29	-50.43
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1N	REAL250004964001	0	30	-1.0	-60.56	270.49	-0.81	-61.37
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964002	0	33	-1.0	-55.26	283.13	1.38	-53.88
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964003	0	42	0.0	-39.99	321.01	2.33	-37.66
CNC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CN(C)N=C1	REAL250004964004	0	36	-1.0	-54.23	313.37	-0.89	-55.12
C[NH2+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CN(C)N=C1	REAL250004964004	1	37	0.0	-45.78	312.52	0.34	-45.44
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964005	0	38	0.0	-62.61	306.50	-0.42	-63.03
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964006	0	38	-1.0	-47.40	307.43	0.25	-47.15
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964006	1	39	0.0	-44.62	308.52	0.53	-44.09
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964007	0	34	-1.0	-52.28	301.07	-1.59	-53.87
NC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CSC=N1	REAL250004964008	0	29	-1.0	-56.29	274.17	-2.56	-58.85
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1CCC1	REAL250004964009	0	35	0.0	-70.68	286.86	-0.11	-70.79
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964010	0	37	0.0	-43.43	285.04	1.34	-42.09
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=N1	REAL250004964011	0	33	0.0	-86.32	292.39	-2.69	-89.01
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004964012	0	29	-1.0	-58.16	263.02	-0.27	-58.43
O=C(CC1[NH2+]CC2=CC=CC=C21)[N-]S(=O)(=O)C1CCC1	REAL250004964013	0	38	0.0	-39.23	314.37	2.95	-36.28
COC1=CC=CC(C(N)C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004964014	0	37	-1.0	-50.52	316.05	-0.19	-50.71
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)C[NH2+]CCO1	REAL250004964015	0	35	0.0	-46.08	280.99	-0.93	-47.01
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CNCCO1	REAL250004964015	1	34	-1.0	-47.86	277.89	-2.29	-50.15
O=C([N-]S(=O)(=O)C1CCC1)C1CNC2=CC=CC=C21	REAL250004964016	0	34	-1.0	-53.33	291.45	1.76	-51.57
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004964017	0	37	0.0	-67.22	298.77	1.39	-65.83
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2C[NH2+]CC2=C1	REAL250004964018	0	35	0.0	-83.48	295.92	2.19	-81.29
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004964019	0	28	-1.0	-56.28	257.73	-2.14	-58.42
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964020	0	36	-1.0	-50.20	304.36	0.40	-49.80
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964020	1	37	0.0	-45.11	307.44	0.73	-44.38
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964021	0	39	0.0	-40.88	299.29	0.46	-40.42
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250004964022	0	37	0.0	-56.95	289.42	1.07	-55.88
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964023	0	33	-1.0	-50.64	286.11	1.43	-49.21
O=C(COCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004964024	0	41	0.0	-75.69	330.36	1.67	-74.02
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2CCNC2=C1	REAL250004964025	0	34	-1.0	-58.16	292.00	2.06	-56.10
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC[NH2+]1	REAL250004964026	0	37	0.0	-49.80	287.64	1.39	-48.41
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=C1	REAL250004964027	0	29	-1.0	-59.58	262.88	-1.13	-60.71
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964028	0	34	0.0	-43.85	284.28	0.95	-42.90
O=C([N-]S(=O)(=O)C1CCC1)C1CCC[NH2+]CC1	REAL250004964029	0	37	0.0	-71.50	285.96	1.10	-70.40
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964030	0	37	0.0	-41.62	296.16	1.41	-40.21
O=C([N-]S(=O)(=O)C1CCC1)C1CCCC[NH2+]C1	REAL250004964031	0	37	0.0	-60.81	285.57	1.26	-59.55
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=N1	REAL250004964032	0	33	0.0	-69.96	288.17	-0.92	-70.88
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=N1	REAL250004964032	1	32	-1.0	-51.18	284.71	-1.32	-52.50
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=N1	REAL250004964033	0	36	0.0	-85.99	313.89	-1.93	-87.92
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004964034	0	37	0.0	-87.64	310.54	1.64	-86.00
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC2=C1CCN2	REAL250004964035	0	34	-1.0	-56.66	289.94	2.01	-54.65
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCC2)N=C1	REAL250004964036	0	32	-1.0	-58.45	282.99	-0.29	-58.74
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004964037	0	33	-1.0	-56.82	287.02	1.67	-55.15
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964038	0	38	-1.0	-50.67	309.11	0.35	-50.32
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964038	1	39	0.0	-45.50	312.20	0.68	-44.82
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964039	0	37	0.0	-56.74	291.61	0.12	-56.62
O=C([N-]S(=O)(=O)C1CCC1)C1CC2CCC1[NH2+]C2	REAL250004964040	0	38	0.0	-39.53	291.31	1.74	-37.79
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964041	0	39	0.0	-40.80	299.48	0.45	-40.35
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964042	0	40	0.0	-39.86	316.56	1.94	-37.92
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1CSCN1	REAL250004964043	0	28	-1.0	-48.35	255.34	-1.49	-49.84
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1CSC[NH2+]1	REAL250004964043	1	29	0.0	-40.31	257.99	-0.11	-40.42
O=C([N-]S(=O)(=O)C1CCC1)C1(C2CC[NH2+]CC2)CC1	REAL250004964044	0	41	0.0	-73.67	317.96	2.55	-71.12
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964045	0	36	-1.0	-50.23	292.41	0.11	-50.12
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964045	1	37	0.0	-53.03	295.29	0.37	-52.66
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964046	0	39	-1.0	-53.18	303.79	0.75	-52.43
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964046	1	40	0.0	-52.00	304.28	1.01	-50.99
O=C([N-]S(=O)(=O)C1CCC1)C1NOC2CCCC21	REAL250004964047	0	35	-1.0	-48.28	287.60	-0.03	-48.31
NC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCOC1	REAL250004964048	0	34	-1.0	-46.13	282.32	-2.15	-48.28
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCOC1	REAL250004964048	1	35	0.0	-47.69	283.73	-1.78	-49.47
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(CC2(F)F)C[NH2+]1	REAL250004964049	0	35	0.0	-44.53	301.37	1.47	-43.06
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964050	0	39	0.0	-42.13	303.89	0.61	-41.52
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004964051	0	40	0.0	-59.19	314.79	2.31	-56.88
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004964052	0	37	0.0	-91.34	314.35	1.70	-89.64
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964053	0	35	-1.0	-55.36	304.21	-0.91	-56.27
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964053	1	36	0.0	-55.03	307.30	-0.58	-55.61
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964054	0	32	-1.0	-47.05	284.27	-1.65	-48.70
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250004964055	0	40	0.0	-65.82	312.66	1.07	-64.75
O=C([N-]S(=O)(=O)C1CCC1)C1NCCC2=C1C=CO2	REAL250004964056	0	34	-1.0	-53.64	290.51	-0.26	-53.90
O=C([N-]S(=O)(=O)C1CCC1)C1C2NCCOC21	REAL250004964057	0	32	-1.0	-51.89	262.69	-1.52	-53.41
O=C([N-]S(=O)(=O)C1CCC1)C1C2[NH2+]CCOC21	REAL250004964057	1	33	0.0	-58.77	274.82	-1.06	-59.83
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964058	0	34	0.0	-41.27	283.67	-2.22	-43.49
O=C([N-]S(=O)(=O)C1CCC1)C1C2CCC[NH2+]C21	REAL250004964059	0	35	0.0	-60.22	283.66	1.36	-58.86
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964060	0	36	0.0	-44.33	302.58	-0.51	-44.84
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964061	0	36	-1.0	-52.37	287.79	-0.04	-52.41
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964061	1	37	0.0	-53.76	289.68	0.29	-53.47
CC1=NSC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1N	REAL250004964062	0	29	-1.0	-50.11	268.76	-0.87	-50.98
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964063	0	37	0.0	-55.72	289.44	0.77	-54.95
COC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004964064	0	37	-1.0	-49.33	316.22	-0.18	-49.51
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964065	0	33	0.0	-44.16	283.66	-2.47	-46.63
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964065	1	32	-1.0	-44.99	280.19	-2.86	-47.85
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964066	0	40	0.0	-62.63	299.68	1.39	-61.24
[NH3+]C1CCN2N=CC(C(=O)[N-]S(=O)(=O)C3CCC3)=C2C1	REAL250004964067	0	38	0.0	-78.60	314.37	-0.57	-79.17
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004964068	0	33	0.0	-77.33	287.86	-0.89	-78.22
O=C([N-]S(=O)(=O)C1CCC1)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004964069	0	37	0.0	-71.90	314.95	-1.70	-73.60
O=C([N-]S(=O)(=O)C1CCC1)C1=COC([C@@H]2CCCN2)=N1	REAL250004964069	1	36	-1.0	-55.89	312.58	-3.02	-58.91
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964070	0	29	-1.0	-42.92	267.22	-1.12	-44.04
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)SC(CN)=N1	REAL250004964071	0	32	-1.0	-51.45	293.08	-1.78	-53.23
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)SC(C[NH3+])=N1	REAL250004964071	1	33	0.0	-79.50	296.54	-1.39	-80.89
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCOC1	REAL250004964072	0	38	0.0	-58.38	301.92	-0.79	-59.17
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004964073	0	40	0.0	-59.28	314.98	2.30	-56.98
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964074	0	39	-1.0	-50.21	309.84	0.63	-49.58
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964074	1	40	0.0	-52.96	313.53	0.76	-52.20
O=C([N-]S(=O)(=O)C1CCC1)C1CCC2C(N1)C2(F)F	REAL250004964075	0	34	-1.0	-50.97	288.80	0.28	-50.69
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CCC3)(C1)CO2	REAL250004964076	0	36	0.0	-75.89	299.19	-1.64	-77.53
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964077	0	34	-1.0	-54.51	287.67	-2.15	-56.66
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964077	1	35	0.0	-56.66	290.97	-1.88	-58.54
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964078	0	40	0.0	-59.44	302.71	0.74	-58.70
O=C([N-]S(=O)(=O)C1CCC1)C(F)C1CCC[NH2+]CC1	REAL250004964079	0	40	0.0	-74.12	312.36	1.66	-72.46
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1CCC1)C1CCC1	REAL250004964080	0	40	0.0	-56.61	312.96	1.25	-55.36
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004964081	0	34	0.0	-54.44	287.62	0.63	-53.81
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964082	0	35	0.0	-64.06	280.30	-1.33	-65.39
O=C([N-]S(=O)(=O)C1CCC1)C1=C2C[NH2+]CCN2C=N1	REAL250004964083	0	35	0.0	-75.89	293.20	1.17	-74.72
O=C([N-]S(=O)(=O)C1CCC1)C1=C2CNCCN2C=N1	REAL250004964083	1	34	-1.0	-62.27	290.08	-0.18	-62.45
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964084	0	35	-1.0	-54.01	300.84	0.15	-53.86
CC1=CC=CN=C1CC(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964085	0	38	-1.0	-51.14	323.17	-0.05	-51.19
NC(CCC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964086	0	38	-1.0	-48.63	326.99	0.33	-48.30
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CC12CCC2	REAL250004964087	0	38	0.0	-54.44	300.85	1.42	-53.02
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004964088	0	37	0.0	-60.34	299.23	1.67	-58.67
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCC2)CCOCC1	REAL250004964089	0	41	0.0	-68.29	315.71	-0.97	-69.26
[NH3+][C@H]1CC[C@H](OCC(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004964090	0	41	0.0	-83.48	329.82	0.61	-82.87
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964091	0	35	-1.0	-46.82	305.44	-0.46	-47.28
NC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=N1	REAL250004964092	0	29	-1.0	-52.31	262.35	-0.14	-52.45
NC(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964093	0	40	-1.0	-50.28	321.40	1.38	-48.90
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964093	1	41	0.0	-44.79	324.61	1.71	-43.08
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CCC2)CCOC1	REAL250004964094	0	38	0.0	-64.38	305.71	-1.43	-65.81
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2CCC2)CCC[NH2+]1	REAL250004964095	0	40	0.0	-58.56	313.01	1.95	-56.61
CC1=NC=C2C(=N1)CNC2C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964096	0	35	-1.0	-48.02	303.01	-1.44	-49.46
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CC(OC)C1	REAL250004964097	0	38	0.0	-41.08	304.47	0.22	-40.86
CC1(C)COCCC1(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964098	0	40	-1.0	-51.18	303.03	-1.13	-52.31
CC1(C)COCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964098	1	41	0.0	-49.89	303.62	-0.71	-50.60
N[C@]1(C(=O)[N-]S(=O)(=O)C2CCC2)CC[C@H](O)C1	REAL250004964099	0	34	-1.0	-51.84	281.63	-3.96	-55.80
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2CCC2)CC[C@H](O)C1	REAL250004964099	1	35	0.0	-51.60	284.81	-3.69	-55.29
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2CCC2)[NH2+]C1	REAL250004964100	0	40	0.0	-39.85	309.65	1.89	-37.96
O=C([N-]S(=O)(=O)C1CCC1)C12COC(C[NH2+]1)C2	REAL250004964101	0	33	0.0	-46.95	273.08	-1.52	-48.47
O=C([N-]S(=O)(=O)C1CCC1)C12COC(CN1)C2	REAL250004964101	1	32	-1.0	-50.04	269.87	-2.77	-52.81
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CCC12CCC2	REAL250004964102	0	41	0.0	-62.01	307.77	2.11	-59.90
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964103	0	40	0.0	-38.51	328.78	3.36	-35.15
N[C@@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964104	0	42	-1.0	-50.60	329.02	1.44	-49.16
[NH3+][C@@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964104	1	43	0.0	-45.09	332.12	1.76	-43.33
NC(CCC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964105	0	38	-1.0	-52.94	326.09	0.32	-52.62
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964106	0	32	-1.0	-49.49	282.46	0.30	-49.19
N[C@H](CCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964107	0	39	-1.0	-51.75	329.89	2.08	-49.67
N[C@@H](CCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964108	0	39	-1.0	-48.44	332.11	2.10	-46.34
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CC2=CNN=C21	REAL250004964109	0	35	0.0	-67.03	291.92	-0.78	-67.81
O=C([N-]S(=O)(=O)C1CCC1)C1CNCC2=CNN=C21	REAL250004964109	1	34	-1.0	-57.22	289.05	-2.17	-59.39
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964110	0	38	0.0	-81.89	294.73	0.79	-81.10
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CCC1)CC1CCCC1	REAL250004964111	0	43	0.0	-44.39	332.66	1.89	-42.50
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)SC=C1	REAL250004964112	0	31	0.0	-46.42	277.81	-0.13	-46.55
NC(CC1CCCCO1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964113	0	40	-1.0	-48.75	324.71	-0.53	-49.28
[NH3+]C(CC1CCCCO1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964113	1	41	0.0	-45.01	325.79	-0.24	-45.25
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004964114	0	35	0.0	-70.69	292.18	0.25	-70.44
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004964115	0	38	0.0	-64.95	304.90	1.82	-63.13
O=C([N-]S(=O)(=O)C1CCC1)C12CC(C[NH2+]1)CCC2	REAL250004964116	0	38	0.0	-46.55	292.47	1.51	-45.04
CC1=C(C(N)C(=O)[N-]S(=O)(=O)C2CCC2)C=NN1C	REAL250004964117	0	36	-1.0	-52.17	307.87	-1.27	-53.44
CCN1N=CC(N)=C1C=CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964118	0	37	-1.0	-51.86	323.58	0.45	-51.41
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964119	0	38	0.0	-70.96	306.25	0.43	-70.53
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=CO1	REAL250004964120	0	31	0.0	-52.96	272.18	-1.09	-54.05
NCC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=CO1	REAL250004964120	1	30	-1.0	-51.42	268.71	-1.49	-52.91
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004964121	0	41	0.0	-39.15	323.63	2.64	-36.51
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004964122	0	38	0.0	-41.02	298.89	1.83	-39.19
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCC1)C1CCCCC1	REAL250004964123	0	43	0.0	-41.05	324.81	1.95	-39.10
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964124	0	37	0.0	-62.89	295.63	1.20	-61.69
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004964125	0	40	0.0	-75.25	306.19	0.72	-74.53
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004964126	0	38	0.0	-39.58	308.40	2.12	-37.46
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964127	0	31	-1.0	-48.12	273.61	0.84	-47.28
NC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC(F)(F)C1	REAL250004964128	0	33	-1.0	-45.25	291.38	-0.30	-45.55
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC(F)(F)C1	REAL250004964128	1	34	0.0	-50.04	293.40	0.08	-49.96
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964129	0	34	-1.0	-49.18	288.07	-1.99	-51.17
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964129	1	35	0.0	-49.96	290.63	-1.94	-51.90
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC[NH2+]CC1	REAL250004964130	0	41	0.0	-64.93	319.37	2.22	-62.71
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964131	0	36	-1.0	-53.40	309.08	-0.91	-54.31
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964132	0	37	-1.0	-47.74	304.51	-1.69	-49.43
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964132	1	38	0.0	-48.40	305.59	-1.41	-49.81
COC(=O)[C@@]1(N)C[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964133	0	36	-1.0	-48.76	306.71	-0.28	-49.04
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964133	1	37	0.0	-63.76	312.09	-0.44	-64.20
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964134	0	37	0.0	-43.44	285.06	1.33	-42.11
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCC2)CCSC1	REAL250004964135	0	35	0.0	-39.89	289.95	0.15	-39.74
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964136	0	37	0.0	-62.73	295.55	1.20	-61.53
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964137	0	31	0.0	-75.89	278.15	-0.79	-76.68
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004964138	0	34	0.0	-41.87	282.53	0.87	-41.00
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2CCC2)C[NH2+]C1	REAL250004964139	0	35	0.0	-60.48	289.57	0.54	-59.94
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2C[NH2+]CCC2=C1	REAL250004964140	0	38	0.0	-87.30	312.99	2.96	-84.34
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964141	0	40	0.0	-61.47	310.26	1.58	-59.89
C=CC1(CC(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]CC1	REAL250004964142	0	41	0.0	-67.52	309.60	1.81	-65.71
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(CCCC2)C[NH2+]1	REAL250004964143	0	41	0.0	-42.43	317.71	2.23	-40.20
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C[NH2+]1	REAL250004964144	0	37	0.0	-43.19	289.72	1.42	-41.77
O=C(C[NH2+]CCC(F)(F)F)[N-]S(=O)(=O)C1CCC1	REAL250004964145	0	33	0.0	-46.31	295.12	1.14	-45.17
O=C(CNCCC(F)(F)F)[N-]S(=O)(=O)C1CCC1	REAL250004964145	1	32	-1.0	-47.16	292.13	-0.21	-47.37
O=C([N-]S(=O)(=O)C1CCC1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004964146	0	41	0.0	-43.36	315.26	2.35	-41.01
O=C([N-]S(=O)(=O)C1CCC1)C1CCC2(CCC2)C[NH2+]1	REAL250004964147	0	41	0.0	-39.91	319.59	2.53	-37.38
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)OC=C1	REAL250004964148	0	31	0.0	-50.09	270.52	-1.15	-51.24
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004964149	0	41	0.0	-65.26	329.67	2.69	-62.57
COC1NC(C(=O)[N-]S(=O)(=O)C2CCC2)CCC1F	REAL250004964150	0	37	-1.0	-48.23	308.94	-1.66	-49.89
NC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC2CCC1C2	REAL250004964151	0	40	-1.0	-48.39	307.03	1.55	-46.84
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC2CCC1C2	REAL250004964151	1	41	0.0	-47.13	313.51	1.62	-45.51
CC1CCC(C(=O)[N-]S(=O)(=O)C2CCC2)[NH2+]C1	REAL250004964152	0	37	0.0	-40.36	296.21	1.39	-38.97
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964153	0	33	0.0	-53.13	288.05	-1.20	-54.33
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964153	1	32	-1.0	-50.16	284.76	-1.52	-51.68
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(CCC2)C[NH2+]1	REAL250004964154	0	38	0.0	-41.80	303.83	1.76	-40.04
CC1=CC(C(N)C(=O)[N-]S(=O)(=O)C2CCC2)=CC(C)=C1	REAL250004964155	0	39	-1.0	-53.23	329.37	1.86	-51.37
O=C([N-]S(=O)(=O)C1CCC1)C1(CF)CC[NH2+]C1	REAL250004964156	0	34	0.0	-45.82	280.11	0.44	-45.38
CN1N=CC2=C1CCNC2C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964157	0	37	-1.0	-56.70	311.21	-0.76	-57.46
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)[NH2+]C1	REAL250004964158	0	37	0.0	-45.60	288.61	1.16	-44.44
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964159	0	41	0.0	-55.79	311.13	2.04	-53.75
NC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC(C(F)F)C1	REAL250004964160	0	33	-1.0	-47.29	285.94	-0.29	-47.58
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CC(C(F)F)C1	REAL250004964160	1	34	0.0	-50.50	288.90	-0.04	-50.54
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964161	0	34	0.0	-68.67	288.37	-1.98	-70.65
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964162	0	39	0.0	-48.29	324.89	0.25	-48.04
O=C([N-]S(=O)(=O)C1CCC1)C1[NH2+]CCC12CC2	REAL250004964163	0	35	0.0	-44.03	284.72	1.45	-42.58
O=C([N-]S(=O)(=O)C1CCC1)C1(C2=CC[NH2+]CC2)CC1	REAL250004964164	0	39	0.0	-76.30	316.93	2.54	-73.76
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004964165	0	40	0.0	-81.92	313.70	1.02	-80.90
O=C([N-]S(=O)(=O)C1CCC1)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004964166	0	38	0.0	-79.17	313.15	1.71	-77.46
NC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCCCC1	REAL250004964167	0	39	-1.0	-49.72	295.97	1.27	-48.45
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCCCC1	REAL250004964167	1	40	0.0	-50.42	290.05	1.03	-49.39
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC[NH2+]CC1	REAL250004964168	0	43	0.0	-53.55	320.49	2.12	-51.43
[NH3+]CC1(C2=NOC=C2C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004964169	0	37	0.0	-53.24	317.78	0.12	-53.12
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004964170	0	38	0.0	-43.99	295.26	1.54	-42.45
NC1=CN(CC(=O)[N-]S(=O)(=O)C2CCC2)N=C1	REAL250004964171	0	30	-1.0	-56.13	270.04	-1.23	-57.36
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004964172	0	35	0.0	-70.16	292.23	0.28	-69.88
NC(CC1=CC=CS1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964173	0	33	-1.0	-49.94	298.80	0.38	-49.56
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964174	0	37	0.0	-74.02	303.11	0.59	-73.43
C#CCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]CC1	REAL250004964175	0	39	0.0	-56.70	310.32	2.52	-54.18
O=C([N-]S(=O)(=O)C1CCC1)C1CCS(=O)(=O)CN1	REAL250004964176	0	33	-1.0	-53.98	291.54	-4.48	-58.46
CN1C=C2C(=N1)CCNC2C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964177	0	37	-1.0	-54.16	313.56	-0.60	-54.76
NOC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964178	0	37	-1.0	-54.38	317.06	2.73	-51.65
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=C2NCCOC2=C1	REAL250004964179	0	35	-1.0	-60.36	300.76	0.96	-59.40
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)C1CCC1)C2	REAL250004964180	0	39	0.0	-76.69	316.64	-1.00	-77.69
NC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)SC(Cl)=C1	REAL250004964181	0	27	-1.0	-49.35	270.27	0.47	-48.88
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964182	0	32	-1.0	-45.37	281.78	-1.58	-46.95
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964182	1	33	0.0	-39.21	284.78	-1.23	-40.44
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)C1CCC1	REAL250004964183	0	41	0.0	-60.19	324.20	2.59	-57.60
NC1=CC=C2NC(C(=O)[N-]S(=O)(=O)C3CCC3)=CC2=C1	REAL250004964184	0	34	-1.0	-54.46	300.50	0.49	-53.97
CC(C1=CC=CC=C1)C(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964185	0	39	-1.0	-47.72	319.59	2.18	-45.54
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC12CCC2	REAL250004964186	0	38	0.0	-62.40	313.20	0.99	-61.41
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)[NH2+]1	REAL250004964187	0	37	0.0	-38.37	295.80	1.59	-36.78
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964188	0	38	0.0	-44.37	291.22	1.35	-43.02
O=C([N-]S(=O)(=O)C1CCC1)C12CC1CC[NH2+]CC2	REAL250004964189	0	38	0.0	-69.28	298.38	1.90	-67.38
NC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCCO1	REAL250004964190	0	37	-1.0	-53.99	301.19	-1.23	-55.22
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(C1)CCC[NH2+]2	REAL250004964191	0	38	0.0	-64.40	303.71	1.73	-62.67
[NH3+]CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964192	0	40	0.0	-62.49	327.22	2.14	-60.35
NC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC2CC21	REAL250004964193	0	37	-1.0	-53.33	295.73	0.74	-52.59
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC2CC21	REAL250004964193	1	38	0.0	-52.15	295.15	0.84	-51.31
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250004964194	0	37	0.0	-78.76	315.21	1.50	-77.26
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964195	0	37	0.0	-69.32	295.23	0.27	-69.05
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964196	0	33	-1.0	-49.66	281.18	-2.50	-52.16
CN1C=C(CC(N)C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004964197	0	36	-1.0	-52.72	311.29	-0.98	-53.70
CC1(C)C[NH2+]CC(CC(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004964198	0	41	0.0	-73.38	321.86	1.19	-72.19
CC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC[NH2+]C1	REAL250004964199	0	37	0.0	-67.01	294.56	1.11	-65.90
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964200	0	37	0.0	-42.65	297.12	1.05	-41.60
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964201	0	37	0.0	-41.48	297.31	1.13	-40.35
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCO1	REAL250004964202	0	35	0.0	-50.44	284.30	-1.55	-51.99
O=C([N-]S(=O)(=O)C1CCC1)C1(C2=CC[NH2+]CC2)CCC1	REAL250004964203	0	42	0.0	-75.61	332.07	2.97	-72.64
O=C([N-]S(=O)(=O)C1CCC1)C1=NOC2=C1C[NH2+]CC2	REAL250004964204	0	34	0.0	-71.25	289.05	0.36	-70.89
O=C([N-]S(=O)(=O)C1CCC1)C1=NOC2=C1CNCC2	REAL250004964204	1	33	-1.0	-56.17	285.95	-1.02	-57.19
CC1(C)[NH2+]CCC1C(F)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964205	0	40	0.0	-59.52	313.14	1.58	-57.94
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964206	0	39	0.0	-70.13	303.45	0.76	-69.37
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCC[NH2+]1	REAL250004964207	0	40	0.0	-58.91	307.29	1.89	-57.02
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(CCC2)CC[NH2+]1	REAL250004964208	0	41	0.0	-41.35	319.93	2.49	-38.86
NC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCC1	REAL250004964209	0	36	-1.0	-51.87	288.12	0.21	-51.66
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCC1	REAL250004964209	1	37	0.0	-45.98	295.44	0.59	-45.39
O=C([N-]S(=O)(=O)C1CCC1)C1(F)C[NH2+]CC12CCC2	REAL250004964210	0	38	0.0	-60.82	304.45	1.50	-59.32
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964211	0	39	-1.0	-51.67	317.52	0.61	-51.06
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964211	1	40	0.0	-46.41	320.01	1.03	-45.38
NC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC2(CCC2)C1	REAL250004964212	0	40	-1.0	-51.66	326.00	1.38	-50.28
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC2(CCC2)C1	REAL250004964212	1	41	0.0	-48.35	322.64	1.88	-46.47
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964213	0	41	0.0	-87.86	313.72	1.10	-86.76
O=C([N-]S(=O)(=O)C1CCC1)C1CCNC2C1C2(F)F	REAL250004964214	0	34	-1.0	-53.69	288.53	0.17	-53.52
CC(N)(C(=O)[N-]S(=O)(=O)C1CCC1)C(F)(F)F	REAL250004964215	0	29	-1.0	-45.54	264.50	-1.47	-47.01
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC2(CCC2)C1	REAL250004964216	0	41	0.0	-58.38	325.18	1.42	-56.96
O=C([N-]S(=O)(=O)C1CCC1)C1(CF)CC[NH2+]CC1	REAL250004964217	0	37	0.0	-57.68	292.76	1.28	-56.40
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)C3CCC3)(CC1)CC2	REAL250004964218	0	41	0.0	-84.85	315.40	0.97	-83.88
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2CCC2)=N1	REAL250004964219	0	30	-1.0	-59.50	268.28	-1.42	-60.92
O=C([N-]S(=O)(=O)C1CCC1)C1[NH2+]CCC12CCC2	REAL250004964220	0	38	0.0	-45.00	299.97	1.63	-43.37
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CCC2)CC[C@@H]([NH3+])C1	REAL250004964221	0	37	0.0	-65.08	295.48	0.14	-64.94
O=C([N-]S(=O)(=O)C1CCC1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004964222	0	39	0.0	-72.25	302.54	2.30	-69.95
O=C([N-]S(=O)(=O)C1CCC1)C1CCC2=CC=CC=C2N1	REAL250004964223	0	37	-1.0	-50.09	310.13	2.78	-47.31
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964224	0	39	-1.0	-48.02	326.30	-0.90	-48.92
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964224	1	40	0.0	-47.36	327.44	-0.60	-47.96
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964225	0	36	-1.0	-47.88	306.03	-1.66	-49.54
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964225	1	37	0.0	-47.48	307.16	-1.35	-48.83
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964226	0	37	0.0	-41.42	297.22	1.14	-40.28
NC(CC1CCOCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964227	0	40	-1.0	-47.64	321.96	-0.90	-48.54
[NH3+]C(CC1CCOCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964227	1	41	0.0	-47.85	323.04	-0.61	-48.46
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCC2)CS(=O)(=O)C1	REAL250004964228	0	34	0.0	-58.22	289.37	-4.32	-62.54
NC1(CC(=O)[N-]S(=O)(=O)C2CCC2)CS(=O)(=O)C1	REAL250004964228	1	33	-1.0	-50.98	291.00	-4.57	-55.55
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)CO1	REAL250004964229	0	35	0.0	-70.17	289.14	-1.98	-72.15
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004964230	0	37	0.0	-51.31	292.44	1.29	-50.02
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964231	0	38	-1.0	-47.09	303.40	0.56	-46.53
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964231	1	39	0.0	-42.88	301.43	0.58	-42.30
COC1=CC=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964232	0	38	0.0	-89.78	320.16	1.31	-88.47
O=C([N-]S(=O)(=O)C1CCC1)C1CNCC(F)(F)C1	REAL250004964233	0	33	-1.0	-48.27	283.83	-0.57	-48.84
O=C([N-]S(=O)(=O)C1CCC1)C1CC(F)(F)CC[NH2+]1	REAL250004964234	0	34	0.0	-43.82	286.84	0.93	-42.89
O=C([N-]S(=O)(=O)C1CCC1)C1CC(F)(F)CCN1	REAL250004964234	1	33	-1.0	-48.02	284.22	-0.32	-48.34
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC2CCC1C2	REAL250004964235	0	41	0.0	-54.75	310.18	1.00	-53.75
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964236	0	37	0.0	-69.33	295.23	0.27	-69.06
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964237	0	38	0.0	-75.58	304.46	-0.47	-76.05
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CC12CCCC2	REAL250004964238	0	41	0.0	-61.54	313.22	1.88	-59.66
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964239	0	33	-1.0	-50.55	288.31	-2.00	-52.55
CN1N=C(C(=O)[N-]S(=O)(=O)C2CCC2)C2=C1CC[NH2+]C2	REAL250004964240	0	38	0.0	-72.51	314.96	0.48	-72.03
[NH3+]CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004964241	0	38	0.0	-80.38	323.93	1.31	-79.07
O=C([N-]S(=O)(=O)C1CCC1)C(F)C1CC[NH2+]CC1	REAL250004964242	0	37	0.0	-70.25	301.64	1.32	-68.93
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004964243	0	40	0.0	-78.69	304.92	0.72	-77.97
[NH3+]C1CCCN(CC(=O)[N-]S(=O)(=O)C2CCC2)C1=O	REAL250004964244	0	38	0.0	-72.77	312.78	-0.93	-73.70
O=C([N-]S(=O)(=O)C1CCC1)C1CCNC2=CC=CC=C21	REAL250004964245	0	37	-1.0	-53.48	303.64	3.16	-50.32
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964246	0	36	-1.0	-53.97	302.62	0.89	-53.08
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2CCC2)C(Cl)=C1	REAL250004964247	0	29	-1.0	-58.67	275.42	-0.67	-59.34
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004964248	0	33	0.0	-84.17	288.76	-0.99	-85.16
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=CC2=C1C[NH2+]CC2	REAL250004964249	0	38	0.0	-56.24	307.28	2.87	-53.37
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004964250	0	40	0.0	-60.66	330.08	2.01	-58.65
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964251	0	41	0.0	-59.70	301.57	1.44	-58.26
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C3CCC3)C[C@@H]2O1	REAL250004964252	0	39	0.0	-38.10	310.15	0.22	-37.88
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=NO1	REAL250004964253	0	29	-1.0	-54.96	266.80	-2.16	-57.12
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=NO1	REAL250004964253	1	30	0.0	-84.46	270.00	-1.74	-86.20
N[C@]1(C(=O)[N-]S(=O)(=O)C2CCC2)C[C@@H]2CC[C@@H](C2)C1	REAL250004964254	0	40	-1.0	-49.66	301.11	1.98	-47.68
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2CCC2)C[C@@H]2CC[C@@H](C2)C1	REAL250004964254	1	41	0.0	-46.85	305.47	1.58	-45.27
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964255	0	40	0.0	-55.31	311.36	1.14	-54.17
O=C([N-]S(=O)(=O)C1CCC1)C1(C2CC2)CC[NH2+]C1	REAL250004964256	0	38	0.0	-61.92	297.70	1.98	-59.94
NC1=CC=C(C2(C(=O)[N-]S(=O)(=O)C3CCC3)CC2)C=C1	REAL250004964257	0	37	-1.0	-54.09	310.57	3.18	-50.91
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964258	0	38	0.0	-81.11	307.48	-0.44	-81.55
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964259	0	38	0.0	-43.12	287.03	0.90	-42.22
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(C1)CC[NH2+]CC2	REAL250004964260	0	41	0.0	-76.12	319.64	2.33	-73.79
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CC2=CC=NN2C1	REAL250004964261	0	38	0.0	-60.24	310.30	0.40	-59.84
O=C([N-]S(=O)(=O)C1CCC1)C1[NH2+]CCC1C1CC1	REAL250004964262	0	38	0.0	-45.98	304.13	1.96	-44.02
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964263	0	33	-1.0	-48.15	286.33	-0.38	-48.53
NC(CC1=CSC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964264	0	33	-1.0	-49.78	298.37	0.21	-49.57
NC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC2CCC(C2)C1	REAL250004964265	0	40	-1.0	-49.64	301.22	1.98	-47.66
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CC2CCC(C2)C1	REAL250004964265	1	41	0.0	-47.10	305.68	1.57	-45.53
N#CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCNC1	REAL250004964266	0	34	-1.0	-45.80	287.71	-0.77	-46.57
N#CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC[NH2+]C1	REAL250004964266	1	35	0.0	-55.67	290.70	0.52	-55.15
NC1=C(F)C=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1F	REAL250004964267	0	30	-1.0	-53.81	276.14	0.93	-52.88
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004964268	0	37	0.0	-70.56	313.34	-0.09	-70.65
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC(C)=C1C[NH3+]	REAL250004964269	0	40	0.0	-91.28	325.91	1.96	-89.32
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964270	0	38	0.0	-48.97	301.07	-0.46	-49.43
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2CCC2)CO1	REAL250004964271	0	38	0.0	-73.70	308.11	-1.26	-74.96
[NH3+]CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964272	0	40	0.0	-50.72	326.13	2.81	-47.91
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964273	0	39	0.0	-43.90	307.70	0.58	-43.32
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004964274	0	35	0.0	-48.88	281.25	-0.18	-49.06
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004964274	1	34	-1.0	-52.69	279.23	-1.41	-54.10
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004964275	0	31	0.0	-70.45	274.51	-2.86	-73.31
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=NN1	REAL250004964275	1	31	0.0	-86.84	274.42	-2.86	-89.70
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250004964275	1	30	-1.0	-49.47	271.06	-3.26	-52.73
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004964276	0	37	0.0	-38.74	292.86	1.59	-37.15
O=C([N-]S(=O)(=O)C1CCC1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004964277	0	38	0.0	-70.22	298.35	1.49	-68.73
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CCC1	REAL250004964278	0	37	0.0	-38.50	292.59	1.60	-36.90
CC12CC(C(=O)[N-]S(=O)(=O)C3CCC3)(C1)[NH2+]C2	REAL250004964279	0	35	0.0	-49.05	288.01	0.83	-48.22
NC(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=NS1	REAL250004964280	0	29	-1.0	-50.50	273.69	-1.70	-52.20
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964281	0	39	0.0	-43.94	307.96	0.57	-43.37
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CCC1	REAL250004964282	0	37	0.0	-67.32	292.48	1.30	-66.02
O=C([N-]S(=O)(=O)C1CCC1)C1(C2CCC2)CC[NH2+]C1	REAL250004964283	0	41	0.0	-62.70	313.37	2.38	-60.32
NC(CCC(F)(F)F)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964284	0	32	-1.0	-50.01	288.18	-0.56	-50.57
[NH3+]C(CCC(F)(F)F)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964284	1	33	0.0	-51.07	291.26	-0.23	-51.30
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=C(CN)S1	REAL250004964285	0	32	-1.0	-55.70	292.66	-1.85	-57.55
CC1=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=C(C[NH3+])S1	REAL250004964285	1	33	0.0	-81.73	296.13	-1.45	-83.18
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1CCC1)C[NH2+]C2	REAL250004964286	0	35	0.0	-63.89	287.02	1.03	-62.86
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C1=CC[NH2+]C1	REAL250004964287	0	38	0.0	-57.69	305.56	1.47	-56.22
CCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC[NH2+]C1	REAL250004964288	0	40	0.0	-43.29	300.76	2.42	-40.87
O=C([N-]S(=O)(=O)C1CCC1)C1(C2CCC[NH2+]2)CC1	REAL250004964289	0	38	0.0	-62.90	303.33	2.50	-60.40
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964290	0	35	0.0	-44.69	275.85	-2.05	-46.74
CC(C)(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC[NH2+]C1	REAL250004964291	0	40	0.0	-69.08	307.21	1.41	-67.67
NC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC=CCC1	REAL250004964292	0	37	-1.0	-51.35	298.81	0.96	-50.39
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC=CCC1	REAL250004964292	1	38	0.0	-47.28	301.93	1.28	-46.00
NC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCSCC1	REAL250004964293	0	34	-1.0	-45.83	279.11	1.02	-44.81
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCC2)CCSCC1	REAL250004964293	1	35	0.0	-44.05	281.94	1.30	-42.75
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC2=CC=CC=C2N1	REAL250004964294	0	37	-1.0	-51.51	311.62	2.62	-48.89
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3CCC3)(C1)OC2	REAL250004964295	0	33	0.0	-75.45	278.41	-2.55	-78.00
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964296	0	33	-1.0	-48.47	294.13	-0.38	-48.85
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1F	REAL250004964297	0	30	-1.0	-60.68	270.71	0.84	-59.84
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(C1)CC[NH2+]C2	REAL250004964298	0	38	0.0	-71.21	303.89	1.63	-69.58
O=C([N-]S(=O)(=O)C1CCC1)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004964299	0	41	0.0	-59.89	311.23	2.32	-57.57
[NH3+]CC1=NC(CC(=O)[N-]S(=O)(=O)C2CCC2)=CS1	REAL250004964300	0	33	0.0	-64.92	299.25	-1.29	-66.21
NCC1=NC(CC(=O)[N-]S(=O)(=O)C2CCC2)=CS1	REAL250004964300	1	32	-1.0	-58.43	295.78	-1.70	-60.13
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)S1	REAL250004964301	0	29	-1.0	-51.74	276.06	-2.37	-54.11
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2CCC2)S1	REAL250004964301	1	30	0.0	-80.04	279.52	-1.97	-82.01
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964302	0	34	0.0	-70.77	292.31	-1.00	-71.77
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964302	1	33	-1.0	-50.78	288.85	-1.40	-52.18
[NH3+]CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964303	0	43	0.0	-56.15	331.21	2.42	-53.73
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964304	0	42	0.0	-53.69	320.71	0.81	-52.88
CCOCC(N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964305	0	33	-1.0	-46.33	285.33	-2.48	-48.81
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964306	0	33	-1.0	-53.93	290.36	-1.19	-55.12
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964306	1	33	-1.0	-51.46	287.59	-1.27	-52.73
O=C(COCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CCC1	REAL250004964307	0	41	0.0	-72.98	330.37	1.69	-71.29
CS(=O)(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964308	0	35	-1.0	-63.36	312.39	-4.19	-67.55
O=C([N-]S(=O)(=O)C1CCC1)C1CC2(C1)CCC[NH2+]C2	REAL250004964309	0	41	0.0	-74.72	319.11	2.36	-72.36
CC1(CC(=O)[N-]S(=O)(=O)C2CCC2)CC[NH2+]C1	REAL250004964310	0	37	0.0	-55.68	290.94	0.93	-54.75
O=C([N-]S(=O)(=O)C1CCC1)C1CC1C1CCC[NH2+]C1	REAL250004964311	0	41	0.0	-74.55	326.83	2.74	-71.81
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964312	0	33	0.0	-70.01	276.76	-0.80	-70.81
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=NO1	REAL250004964313	0	33	0.0	-87.70	291.78	-0.99	-88.69
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CCC1)C1=CC=CN=C1	REAL250004964314	0	36	0.0	-42.66	302.50	-0.11	-42.77
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964315	0	35	0.0	-58.58	282.77	-0.09	-58.67
CN1N=C2CC[NH2+]CC2=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964316	0	38	0.0	-59.61	310.55	1.02	-58.59
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004964317	0	35	0.0	-73.33	282.06	1.07	-72.26
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CCC2)CO1	REAL250004964318	0	35	0.0	-70.83	288.53	-2.01	-72.84
CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC([NH3+])CCO1	REAL250004964319	0	38	0.0	-73.46	300.40	-1.57	-75.03
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3CCC3)C[C@H]12	REAL250004964320	0	38	0.0	-74.47	296.15	0.88	-73.59
O=C([N-]S(=O)(=O)C1CCC1)C1=CC[NH2+]CCC1	REAL250004964321	0	35	0.0	-70.72	281.08	1.32	-69.40
O=C([N-]S(=O)(=O)C1CCC1)C1CC[NH2+]C12CCC2	REAL250004964322	0	38	0.0	-56.86	297.97	1.56	-55.30
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964323	0	35	0.0	-70.21	289.10	0.44	-69.77
CC1(C)C[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964324	0	43	0.0	-64.77	319.67	2.11	-62.66
[NH3+]CC12C3C4C1C1C2C3C41C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964325	0	38	0.0	-94.84	310.79	2.02	-92.82
O=C([N-]S(=O)(=O)C1CCC1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004964326	0	36	0.0	-52.88	286.02	-0.99	-53.87
O=C(C[C@@H]1CC2=CC=CC=C2N1)[N-]S(=O)(=O)C1CCC1	REAL250004964327	0	37	-1.0	-49.98	311.84	2.81	-47.17
COC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CC=C1C[NH3+]	REAL250004964328	0	38	0.0	-82.88	320.89	0.26	-82.62
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CCC2)O1	REAL250004964329	0	38	0.0	-65.89	301.99	0.61	-65.28
O=C([N-]S(=O)(=O)C1CCC1)C1(C(F)F)CC[NH2+]CC1	REAL250004964330	0	37	0.0	-53.10	298.98	1.13	-51.97
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]CC2=NC=CN2C1	REAL250004964331	0	38	0.0	-53.23	309.56	1.19	-52.04
O=C([N-]S(=O)(=O)C1CCC1)C1CNCC2=NC=CN2C1	REAL250004964331	1	37	-1.0	-47.30	306.83	0.02	-47.28
O=C([N-]S(=O)(=O)C1CCC1)C1=COC2=C1CNC2	REAL250004964332	0	31	-1.0	-56.80	275.30	-1.28	-58.08
O=C([N-]S(=O)(=O)C1CCC1)C1=COC2=C1C[NH2+]C2	REAL250004964332	1	32	0.0	-71.68	278.80	0.23	-71.45
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3CCC3)C21	REAL250004964333	0	38	0.0	-68.89	304.20	0.89	-68.00
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964334	0	37	0.0	-55.43	291.69	0.92	-54.51
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2CCC2)C[NH2+]1	REAL250004964335	0	38	0.0	-60.96	303.15	0.53	-60.43
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2CCC2)CN1	REAL250004964335	1	37	-1.0	-53.94	300.73	-0.69	-54.63
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC1	REAL250004964336	0	37	0.0	-66.23	299.96	0.20	-66.03
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC=CC1	REAL250004964337	0	35	0.0	-55.34	282.10	0.98	-54.36
O=C([N-]S(=O)(=O)C1CCC1)C1CC2CC1C[NH2+]C2	REAL250004964338	0	38	0.0	-36.99	283.28	2.14	-34.85
O=C([N-]S(=O)(=O)C1CCC1)C1CC[NH2+]C12CC2	REAL250004964339	0	35	0.0	-56.73	286.77	1.02	-55.71
O=C([N-]S(=O)(=O)C1CCC1)C1=CC=NC2=C1C[NH2+]CC2	REAL250004964340	0	37	0.0	-54.28	302.81	1.02	-53.26
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964341	0	40	0.0	-60.34	312.59	1.51	-58.83
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964342	0	34	0.0	-79.64	285.63	-0.22	-79.86
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964343	0	34	0.0	-70.69	286.97	-0.19	-70.88
O=C([N-]S(=O)(=O)C1CCC1)C1C[NH2+]C2(CCC2)CO1	REAL250004964344	0	39	0.0	-61.19	312.17	1.08	-60.11
O=C([N-]S(=O)(=O)C1CCC1)C1CNC2(CCC2)CO1	REAL250004964344	1	38	-1.0	-54.12	309.78	-0.14	-54.26
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964345	0	34	0.0	-38.23	289.83	0.98	-37.25
O=C([N-]S(=O)(=O)C1CCC1)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004964346	0	37	0.0	-41.50	304.44	-1.19	-42.69
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1CCC1)C2	REAL250004964347	0	38	0.0	-53.01	297.26	0.71	-52.30
N[C@]1(C(=O)[N-]S(=O)(=O)C2CCC2)C[C@H]1C1=CC=CC=C1	REAL250004964348	0	37	-1.0	-49.96	311.37	1.72	-48.24
NC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCOC1	REAL250004964349	0	37	-1.0	-49.05	298.12	-1.54	-50.59
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCOC1	REAL250004964349	1	38	0.0	-48.83	300.65	-0.96	-49.79
[NH3+]CCN1CCC(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250004964350	0	42	0.0	-82.34	329.96	-1.35	-83.69
NC1(C(=O)[N-]S(=O)(=O)C2CCC2)CC(F)(F)C1	REAL250004964351	0	30	-1.0	-45.44	265.47	-0.86	-46.30
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964352	0	34	-1.0	-48.33	280.06	-1.87	-50.20
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250004964352	1	35	0.0	-40.05	283.35	-0.55	-40.60
[NH3+]CC12CCC(C(=O)[N-]S(=O)(=O)C3CCC3)(CO1)C2	REAL250004964353	0	39	0.0	-78.52	313.68	-1.07	-79.59
O=C([N-]S(=O)(=O)C1CCC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004964354	0	35	0.0	-41.96	278.62	1.10	-40.86
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964355	0	38	0.0	-44.08	308.07	-0.20	-44.28
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250004964356	0	38	0.0	-42.05	311.22	-0.02	-42.07
NC(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC2CC2C1	REAL250004964357	0	37	-1.0	-51.97	298.21	1.01	-50.96
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC2CC2C1	REAL250004964357	1	38	0.0	-46.71	306.01	1.30	-45.41
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250004964358	0	34	0.0	-82.91	297.38	-1.18	-84.09
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964359	0	40	0.0	-69.00	324.83	2.00	-67.00
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)CC1	REAL250004964360	0	38	0.0	-49.49	319.54	1.87	-47.62
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964361	0	40	0.0	-62.01	319.53	1.78	-60.23
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964362	0	38	0.0	-57.92	316.30	1.99	-55.93
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1CCC[NH2+]1	REAL250004964363	0	38	0.0	-42.71	312.08	2.80	-39.91
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964364	0	37	0.0	-67.05	311.15	1.39	-65.66
CC(N)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964365	0	33	-1.0	-49.47	285.61	0.31	-49.16
CC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964365	1	34	0.0	-46.89	289.22	0.57	-46.32
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964366	0	39	-1.0	-47.18	321.40	1.69	-45.49
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964366	1	40	0.0	-45.95	322.48	1.98	-43.97
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964367	0	40	0.0	-72.48	332.65	2.18	-70.30
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964368	0	36	-1.0	-50.13	304.83	1.05	-49.08
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964368	1	37	0.0	-45.37	307.92	1.38	-43.99
NOCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964369	0	31	-1.0	-51.28	278.44	0.88	-50.40
C[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964370	0	34	0.0	-43.98	289.84	1.92	-42.06
NC1(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)CC1	REAL250004964371	0	34	-1.0	-48.56	295.80	1.17	-47.39
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964372	0	37	0.0	-56.53	311.40	2.47	-54.06
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964373	0	37	0.0	-43.64	306.81	1.42	-42.22
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1CC[NH2+]C1	REAL250004964374	0	38	0.0	-55.72	311.86	2.63	-53.09
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964375	0	40	0.0	-40.63	328.69	3.28	-37.35
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964376	0	38	0.0	-40.54	321.51	3.48	-37.06
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964377	0	33	-1.0	-46.38	286.15	0.25	-46.13
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964377	1	34	0.0	-46.67	289.08	0.63	-46.04
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964378	0	37	0.0	-42.91	306.98	2.44	-40.47
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964379	0	39	-1.0	-49.94	320.94	1.99	-47.95
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964379	1	40	0.0	-45.53	324.04	2.32	-43.21
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)[C@@H]1CCC[NH2+]1	REAL250004964380	0	38	0.0	-42.71	312.07	2.82	-39.89
C[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964381	0	33	-1.0	-46.39	286.15	0.25	-46.14
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964381	1	34	0.0	-47.00	289.46	0.57	-46.43
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964382	0	39	-1.0	-50.07	320.94	1.99	-48.08
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964382	1	40	0.0	-45.69	324.03	2.31	-43.38
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964383	0	37	0.0	-42.64	311.52	2.77	-39.87
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)C1	REAL250004964384	0	38	0.0	-66.94	316.02	1.81	-65.13
CCCC(N)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964385	0	39	-1.0	-50.19	326.08	1.82	-48.37
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964385	1	40	0.0	-45.64	329.17	2.15	-43.49
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964386	0	37	0.0	-42.80	306.72	2.44	-40.36
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964387	0	37	0.0	-62.24	307.05	1.28	-60.96
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964388	0	37	0.0	-43.66	306.81	1.42	-42.24
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964389	0	37	0.0	-43.72	306.81	1.42	-42.30
NC1(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)CCC1	REAL250004964390	0	37	-1.0	-48.85	311.70	1.64	-47.21
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)CCC1	REAL250004964390	1	38	0.0	-52.54	313.61	1.93	-50.61
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964391	0	38	0.0	-63.19	323.46	0.95	-62.24
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964392	0	40	0.0	-65.97	329.13	2.12	-63.85
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964393	0	40	0.0	-60.49	321.72	1.68	-58.81
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964394	0	36	-1.0	-46.68	306.78	1.07	-45.61
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964394	1	37	0.0	-45.29	307.92	1.38	-43.91
COCC(N)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964395	0	37	-1.0	-47.86	318.99	-0.63	-48.49
CC1(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)C[NH2+]C1	REAL250004964396	0	38	0.0	-55.62	314.55	2.34	-53.28
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964397	0	38	0.0	-64.11	322.34	0.68	-63.43
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964398	0	36	0.0	-44.61	317.27	3.26	-41.35
C#CCNCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964398	1	35	-1.0	-50.21	314.29	1.89	-48.32
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964399	0	40	0.0	-41.24	328.41	3.28	-37.96
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964400	0	40	0.0	-57.30	328.79	3.16	-54.14
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964401	0	40	0.0	-44.01	322.98	3.14	-40.87
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)C1	REAL250004964402	0	38	0.0	-65.51	315.65	1.77	-63.74
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964403	0	40	0.0	-63.26	323.34	1.91	-61.35
NC(C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1CC1	REAL250004964404	0	37	-1.0	-50.69	312.29	1.99	-48.70
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1CC1	REAL250004964404	1	38	0.0	-48.53	315.82	2.10	-46.43
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964405	0	40	0.0	-68.70	328.33	1.90	-66.80
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964406	0	37	0.0	-42.93	306.97	2.44	-40.49
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC3=CC=CC=C3C2)CC1	REAL250004964407	0	38	0.0	-50.92	317.58	3.36	-47.56
O=C([N-]S(=O)(=O)C1CC2=CC=CC=C2C1)C1=CC[NH2+]C1	REAL250004964408	0	36	0.0	-67.33	306.86	2.53	-64.80
C=CCC(N)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964409	0	37	-1.0	-46.47	319.85	1.60	-44.87
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964409	1	38	0.0	-43.08	321.98	1.90	-41.18
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964410	0	37	-1.0	-52.82	311.83	-1.94	-54.76
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964411	0	37	-1.0	-52.82	311.83	-1.94	-54.76
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964412	0	40	0.0	-54.13	333.08	3.32	-50.81
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964413	0	34	-1.0	-51.42	299.59	1.57	-49.85
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964414	0	34	-1.0	-51.33	299.60	1.58	-49.75
NOCCCC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964415	0	37	-1.0	-51.26	320.89	1.43	-49.83
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964416	0	37	-1.0	-45.88	319.76	-0.70	-46.58
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964417	0	37	-1.0	-53.33	314.80	2.33	-51.00
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964418	0	40	0.0	-42.80	325.51	2.22	-40.58
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964419	0	40	0.0	-42.78	325.26	2.22	-40.56
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964420	0	33	-1.0	-43.50	292.64	0.39	-43.11
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964421	0	39	-1.0	-50.12	326.33	1.82	-48.30
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964421	1	40	0.0	-45.72	329.42	2.15	-43.57
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2=CC=CC=C2C1	REAL250004964422	0	35	0.0	-64.12	300.26	1.36	-62.76
[NH3+]CCCC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964423	0	41	0.0	-65.01	325.79	-2.98	-67.99
[NH3+]CCCC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964423	1	42	1.0	-86.22	328.23	-0.80	-87.02
CC(N)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964424	0	37	-1.0	-46.35	304.73	-3.85	-50.20
CC(N)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964424	1	38	0.0	-54.40	303.00	-1.93	-56.33
CC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964425	0	40	-1.0	-43.60	321.17	-3.30	-46.90
CC[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964425	1	41	0.0	-53.72	328.10	-0.88	-54.60
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964426	0	38	0.0	-42.48	308.95	-2.23	-44.71
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964426	1	39	1.0	-67.89	306.92	-0.25	-68.14
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964427	0	41	0.0	-54.69	326.03	-1.90	-56.59
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964427	1	42	1.0	-78.32	328.48	0.28	-78.04
CC([NH3+])CC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964428	0	41	0.0	-42.56	325.92	-2.70	-45.26
CC([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964428	1	42	1.0	-66.09	323.89	-0.73	-66.82
C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964429	0	37	-1.0	-43.28	300.54	-4.12	-47.40
C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964429	1	38	0.0	-56.81	307.18	-1.65	-58.46
C[C@H](N)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964430	0	37	-1.0	-43.29	300.54	-4.12	-47.41
C[C@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964430	1	38	0.0	-56.75	307.18	-1.65	-58.40
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964431	0	41	0.0	-40.90	326.16	-1.59	-42.49
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964431	1	42	1.0	-66.83	328.60	0.60	-66.23
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964432	0	41	0.0	-41.29	325.83	-1.73	-43.02
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964432	1	42	1.0	-66.33	323.84	0.25	-66.08
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964433	0	41	0.0	-60.64	326.16	-2.88	-63.52
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964433	1	42	1.0	-83.06	324.16	-0.89	-83.95
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964434	0	41	0.0	-42.44	321.44	-2.91	-45.35
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964434	1	42	1.0	-66.19	321.95	-0.80	-66.99
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964435	0	41	0.0	-42.56	325.92	-2.70	-45.26
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964435	1	42	1.0	-65.59	328.37	-0.50	-66.09
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964436	0	40	-1.0	-46.85	319.22	-3.32	-50.17
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964436	1	41	0.0	-53.70	328.10	-0.89	-54.59
C[C@H](ON)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964437	0	38	-1.0	-49.29	313.28	-2.66	-51.95
C[C@H](ON)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964437	1	39	0.0	-60.22	319.97	-0.21	-60.43
C[C@@H](ON)C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964438	0	38	-1.0	-49.24	313.28	-2.66	-51.90
C[C@@H](ON)C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964438	1	39	0.0	-60.22	320.21	-0.25	-60.47
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCN(C2CC2)CC1	REAL250004964439	0	39	0.0	-62.19	315.05	-2.98	-65.17
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CC[NH+](C2CC2)CC1	REAL250004964439	1	40	1.0	-82.73	316.45	-0.81	-83.54
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964440	0	35	-1.0	-44.95	300.86	0.04	-44.91
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964440	1	36	0.0	-46.60	302.98	0.77	-45.83
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964441	0	35	-1.0	-41.76	302.86	0.11	-41.65
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964441	1	36	0.0	-47.42	302.72	0.76	-46.66
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964442	0	36	0.0	-45.46	303.16	1.11	-44.35
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964443	0	34	0.0	-44.19	288.68	1.69	-42.50
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964444	0	36	0.0	-40.00	304.39	0.71	-39.29
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964445	0	37	0.0	-35.93	306.33	2.09	-33.84
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)[C@H]2C[C@H]21	REAL250004964446	0	35	0.0	-77.39	299.45	1.20	-76.19
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCC1	REAL250004964447	0	37	0.0	-50.21	305.46	1.97	-48.24
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C12CCC1CC[NH2+]2	REAL250004964448	0	35	0.0	-47.72	292.41	1.92	-45.80
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C(N)=N1	REAL250004964449	0	30	-1.0	-57.96	280.61	0.48	-57.48
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C12CC(C1)C[NH2+]2	REAL250004964450	0	32	0.0	-47.41	280.08	0.80	-46.61
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C12CCC(C[NH2+]1)C2	REAL250004964451	0	35	0.0	-45.71	294.94	1.40	-44.31
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964452	0	33	-1.0	-54.25	295.28	0.50	-53.75
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964452	1	34	0.0	-48.81	298.37	0.83	-47.98
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964453	0	39	0.0	-45.34	324.65	1.89	-43.45
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964454	0	39	0.0	-40.03	325.89	1.49	-38.54
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964455	0	37	0.0	-63.00	311.47	2.48	-60.52
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964456	0	34	0.0	-51.15	289.73	0.98	-50.17
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CCC[NH2+]CC1	REAL250004964457	0	35	0.0	-77.34	291.66	2.30	-75.04
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964458	0	33	0.0	-65.19	282.46	-0.28	-65.47
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964459	0	39	0.0	-47.85	312.64	0.50	-47.35
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964460	0	37	0.0	-62.30	304.18	1.64	-60.66
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004964461	0	31	0.0	-46.88	276.93	-0.41	-47.29
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964462	0	33	0.0	-64.24	279.56	0.00	-64.24
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964463	0	32	0.0	-83.69	283.37	0.57	-83.12
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964464	0	34	0.0	-48.10	290.18	0.99	-47.11
CC(C)C(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C(C)[NH3+]	REAL250004964465	0	39	0.0	-49.59	316.14	0.61	-48.98
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964466	0	33	-1.0	-52.28	305.28	0.48	-51.80
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964466	1	34	0.0	-53.45	306.41	0.79	-52.66
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964467	0	37	0.0	-70.77	303.85	1.12	-69.65
CCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC[NH2+]1	REAL250004964468	0	37	0.0	-48.40	300.77	2.79	-45.61
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964469	0	34	0.0	-58.61	292.05	1.69	-56.92
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=CO1	REAL250004964470	0	31	0.0	-74.17	289.54	-0.50	-74.67
NCC1=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=CO1	REAL250004964470	1	30	-1.0	-49.86	286.07	-0.90	-50.76
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964471	0	30	-1.0	-44.78	273.59	-0.56	-45.34
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964472	0	34	0.0	-66.54	295.24	-0.94	-67.48
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004964473	0	34	0.0	-61.20	293.82	0.76	-60.44
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3(C(F)F)CC3)(C1)C2	REAL250004964474	0	35	0.0	-87.78	304.48	1.27	-86.51
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964475	0	37	0.0	-56.12	308.96	2.16	-53.96
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964476	0	34	0.0	-74.99	292.54	0.64	-74.35
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964477	0	35	0.0	-58.55	301.20	-1.07	-59.62
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964478	0	34	0.0	-37.25	285.45	0.33	-36.92
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964479	0	37	0.0	-72.09	307.75	1.15	-70.94
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964480	0	37	0.0	-44.05	298.10	0.74	-43.31
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964481	0	37	0.0	-54.74	302.45	0.54	-54.20
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964482	0	37	0.0	-71.58	308.60	1.24	-70.34
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC[NH2+]1	REAL250004964483	0	37	0.0	-60.74	309.36	1.83	-58.91
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964484	0	31	0.0	-60.73	272.43	0.10	-60.63
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964485	0	35	0.0	-63.19	292.13	-0.08	-63.27
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004964486	0	32	0.0	-45.94	277.98	1.70	-44.24
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964487	0	32	0.0	-45.52	272.64	-0.17	-45.69
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964488	0	37	0.0	-56.26	321.15	3.00	-53.26
NCC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)N=CO1	REAL250004964489	0	29	-1.0	-51.11	276.68	-4.44	-55.55
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)N=CO1	REAL250004964489	1	30	0.0	-53.49	280.13	-4.05	-57.54
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004964490	0	32	0.0	-39.11	274.02	0.94	-38.17
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964491	0	37	0.0	-58.71	308.86	2.07	-56.64
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004964492	0	35	0.0	-69.02	296.67	1.90	-67.12
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004964493	0	35	0.0	-57.15	288.76	1.21	-55.94
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004964494	0	35	0.0	-49.61	293.98	2.34	-47.27
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC[NH2+]1	REAL250004964495	0	31	0.0	-39.93	266.41	0.88	-39.05
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC[NH2+]CC1	REAL250004964496	0	34	0.0	-62.98	288.38	1.12	-61.86
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C1	REAL250004964497	0	30	-1.0	-50.34	280.58	1.25	-49.09
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=C1	REAL250004964498	0	30	-1.0	-50.97	280.45	1.27	-49.70
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964499	0	30	0.0	-63.28	268.79	-0.89	-64.17
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC[NH2+]C1	REAL250004964500	0	34	0.0	-58.49	288.24	1.11	-57.38
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964501	0	32	-1.0	-51.12	278.17	-0.18	-51.30
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964501	1	33	0.0	-47.26	279.27	0.12	-47.14
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964502	0	35	-1.0	-53.68	298.56	0.68	-53.00
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964502	1	36	0.0	-46.65	303.03	0.77	-45.88
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964503	0	33	0.0	-68.31	290.28	-0.10	-68.41
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964504	0	30	-1.0	-54.25	278.70	-4.69	-58.94
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964505	0	29	-1.0	-44.74	262.22	-1.23	-45.97
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964505	1	30	0.0	-47.63	264.06	-0.49	-48.12
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964506	0	30	-1.0	-46.17	275.26	1.55	-44.62
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964507	0	39	0.0	-44.61	320.66	2.51	-42.10
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964508	0	39	0.0	-72.31	333.28	1.46	-70.85
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964509	0	35	-1.0	-50.48	290.56	0.51	-49.97
NC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCC1	REAL250004964510	0	33	-1.0	-53.39	284.04	0.37	-53.02
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCC1	REAL250004964510	1	34	0.0	-54.16	287.95	0.57	-53.59
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964511	0	36	0.0	-69.96	311.78	0.68	-69.28
NC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004964512	0	27	-1.0	-46.06	250.03	-0.76	-46.82
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964513	0	37	0.0	-60.39	306.05	1.82	-58.57
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964514	0	30	0.0	-53.19	269.03	0.19	-53.00
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004964515	0	32	0.0	-40.60	279.52	1.17	-39.43
CC(N)(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004964516	0	33	-1.0	-55.38	286.76	0.32	-55.06
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004964516	1	34	0.0	-48.42	289.40	0.63	-47.79
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964517	0	30	0.0	-41.24	264.44	-0.86	-42.10
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964518	0	35	-1.0	-55.23	298.64	0.51	-54.72
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964518	1	36	0.0	-50.25	301.00	0.87	-49.38
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC[NH2+]C1	REAL250004964519	0	31	0.0	-56.19	269.55	0.30	-55.89
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964520	0	31	0.0	-63.07	284.70	-3.82	-66.89
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964520	1	30	-1.0	-42.55	281.40	-4.23	-46.78
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964521	0	36	0.0	-60.29	301.78	-1.03	-61.32
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964522	0	34	0.0	-40.11	300.83	2.05	-38.06
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004964523	0	37	0.0	-62.17	301.20	0.96	-61.21
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964524	0	34	0.0	-49.89	300.70	1.76	-48.13
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964525	0	33	0.0	-38.15	286.32	1.01	-37.14
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964526	0	36	0.0	-49.92	307.88	1.58	-48.34
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964527	0	31	0.0	-38.03	279.15	1.20	-36.83
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1CCCC[NH2+]1	REAL250004964528	0	34	0.0	-38.62	288.83	1.29	-37.33
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964529	0	30	0.0	-44.83	263.11	0.56	-44.27
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964530	0	32	-1.0	-41.93	279.42	-0.58	-42.51
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964530	1	33	0.0	-46.65	280.17	0.44	-46.21
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1CCC[NH2+]1	REAL250004964531	0	31	0.0	-44.65	268.94	0.95	-43.70
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1CCCC[NH2+]1	REAL250004964532	0	34	0.0	-38.96	285.78	1.64	-37.32
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964533	0	32	-1.0	-41.95	279.03	-0.59	-42.54
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964533	1	33	0.0	-47.64	277.17	0.31	-47.33
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964534	0	35	-1.0	-53.60	292.07	0.64	-52.96
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964534	1	36	0.0	-43.57	299.44	0.68	-42.89
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004964535	0	32	0.0	-74.51	280.78	1.56	-72.95
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964536	0	34	0.0	-38.34	289.68	1.35	-36.99
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1C[NH2+]CCO1	REAL250004964537	0	32	0.0	-66.19	279.20	0.20	-65.99
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CNCCO1	REAL250004964537	1	31	-1.0	-50.67	274.20	-1.21	-51.88
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964538	0	30	0.0	-40.08	269.16	0.49	-39.59
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964539	0	31	0.0	-62.86	273.64	-0.47	-63.33
CCCC(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964540	0	32	-1.0	-50.87	284.42	-0.03	-50.90
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964540	1	33	0.0	-48.03	285.56	0.27	-47.76
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CSCN1	REAL250004964541	0	28	-1.0	-41.75	266.83	-1.08	-42.83
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CSC[NH2+]1	REAL250004964541	1	29	0.0	-38.35	271.46	0.39	-37.96
COCCC(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964542	0	33	-1.0	-51.48	296.60	-1.74	-53.22
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964542	1	34	0.0	-50.44	297.73	-1.43	-51.87
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964543	0	30	0.0	-44.82	263.11	0.56	-44.26
CCCCC(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964544	0	35	-1.0	-54.39	303.97	0.72	-53.67
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964544	1	36	0.0	-47.08	307.05	1.05	-46.03
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964545	0	37	0.0	-54.75	304.74	2.19	-52.56
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964546	0	30	0.0	-64.69	263.44	-0.60	-65.29
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC[NH2+]CC1	REAL250004964547	0	37	0.0	-51.82	299.04	1.81	-50.01
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC[NH2+]C1	REAL250004964548	0	37	0.0	-41.50	302.07	1.71	-39.79
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC[NH2+]C1	REAL250004964549	0	34	0.0	-51.01	288.56	0.84	-50.17
CCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC[NH2+]C1	REAL250004964550	0	37	0.0	-49.63	299.98	1.97	-47.66
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964551	0	30	0.0	-41.26	264.44	-0.86	-42.12
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964552	0	30	0.0	-40.68	264.45	-0.86	-41.54
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004964553	0	37	0.0	-73.84	308.99	0.77	-73.07
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004964554	0	37	0.0	-57.58	302.47	0.57	-57.01
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964555	0	36	0.0	-40.22	299.55	0.45	-39.77
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=N1	REAL250004964556	0	29	-1.0	-57.27	273.54	0.72	-56.55
NC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004964557	0	30	-1.0	-46.16	265.65	-0.28	-46.44
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004964557	1	31	0.0	-49.72	271.02	-0.36	-50.08
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1COCCN1	REAL250004964558	0	31	-1.0	-46.39	273.48	-2.05	-48.44
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC[NH2+]1	REAL250004964559	0	34	0.0	-45.13	288.39	1.29	-43.84
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964560	0	35	0.0	-38.20	297.40	-0.31	-38.51
O=C(CC1COCCN1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964560	1	34	-1.0	-43.44	294.39	-1.60	-45.04
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1COCCN1	REAL250004964561	0	31	-1.0	-52.27	275.29	-2.00	-54.27
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)S1	REAL250004964562	0	26	-1.0	-57.66	265.63	-0.20	-57.86
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964563	0	31	0.0	-59.48	281.09	-1.33	-60.81
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964564	0	36	0.0	-60.63	303.15	0.29	-60.34
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964565	0	33	0.0	-62.47	286.76	-0.16	-62.63
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCCC[NH2+]1	REAL250004964566	0	37	0.0	-37.03	300.38	1.78	-35.25
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964567	0	33	0.0	-38.31	279.71	-0.28	-38.59
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL250004964568	0	31	0.0	-76.45	289.24	-0.49	-76.94
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL250004964568	1	30	-1.0	-49.73	285.77	-0.91	-50.64
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C12CCC(CC1)[NH2+]2	REAL250004964569	0	35	0.0	-44.53	295.00	1.31	-43.22
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1(F)CC[NH2+]C1	REAL250004964570	0	31	0.0	-61.19	275.56	0.80	-60.39
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964571	0	36	0.0	-58.47	301.34	-1.34	-59.81
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964572	0	29	-1.0	-44.81	262.23	-1.23	-46.04
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964572	1	30	0.0	-46.75	264.06	-0.49	-47.24
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004964573	0	34	0.0	-44.70	293.13	1.09	-43.61
COCC(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964574	0	30	-1.0	-52.47	275.38	-2.50	-54.97
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1C[NH2+]CC12CC2	REAL250004964575	0	35	0.0	-56.65	300.33	1.48	-55.17
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964576	0	29	-1.0	-52.47	271.73	-0.44	-52.91
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964577	0	36	0.0	-65.79	293.73	0.24	-65.55
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC12CC[NH2+]C2	REAL250004964578	0	35	0.0	-58.96	299.19	2.04	-56.92
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C[NH2+]C1	REAL250004964579	0	31	0.0	-56.98	270.69	0.46	-56.52
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964580	0	31	0.0	-63.16	275.83	-1.53	-64.69
C#CCNCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964581	0	28	-1.0	-44.86	271.92	-0.38	-45.24
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964581	1	29	0.0	-42.01	274.91	0.98	-41.03
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964582	0	30	-1.0	-44.61	277.60	0.07	-44.54
CN1N=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=C1N	REAL250004964583	0	30	-1.0	-54.17	283.95	-0.31	-54.48
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964584	0	38	0.0	-65.98	318.92	0.47	-65.51
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964585	0	38	-1.0	-51.28	319.86	1.13	-50.15
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964585	1	39	0.0	-47.40	320.94	1.43	-45.97
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964586	0	36	0.0	-39.52	308.44	1.93	-37.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004964587	0	34	0.0	-43.66	286.14	1.29	-42.37
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964588	0	33	0.0	-43.02	284.80	1.39	-41.63
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964589	0	36	0.0	-42.52	306.30	2.15	-40.37
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964590	0	34	0.0	-36.49	296.03	1.73	-34.76
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964591	0	35	0.0	-66.27	300.32	0.38	-65.89
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964592	0	37	0.0	-41.43	295.46	2.18	-39.25
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964593	0	34	0.0	-68.35	288.55	1.52	-66.83
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1C[NH2+]CCO1	REAL250004964594	0	32	0.0	-61.57	280.44	-0.19	-61.76
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1CNCCO1	REAL250004964594	1	31	-1.0	-47.72	277.27	-1.55	-49.27
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=N1	REAL250004964595	0	29	-1.0	-61.84	275.25	0.62	-61.22
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004964596	0	34	0.0	-42.80	289.26	0.25	-42.55
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C[NH2+]CCO1	REAL250004964597	0	35	0.0	-47.40	293.20	-0.04	-47.44
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CNCCO1	REAL250004964597	1	34	-1.0	-55.74	292.11	-1.33	-57.07
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964598	0	33	-1.0	-54.41	294.03	0.67	-53.74
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964598	1	34	0.0	-43.26	296.74	0.66	-42.60
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964599	0	37	0.0	-70.13	311.00	2.29	-67.84
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=N1	REAL250004964600	0	28	-1.0	-50.17	271.20	-1.63	-51.80
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964601	0	36	-1.0	-50.60	318.73	1.32	-49.28
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964601	1	37	0.0	-47.57	319.87	1.62	-45.95
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1C[NH2+]CCO1	REAL250004964602	0	32	0.0	-61.56	280.43	-0.19	-61.75
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1CNCCO1	REAL250004964602	1	31	-1.0	-50.78	274.21	-1.21	-51.99
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964603	0	39	0.0	-38.82	312.94	0.94	-37.88
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCC1	REAL250004964604	0	37	0.0	-50.86	304.39	1.59	-49.27
NC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC1	REAL250004964605	0	33	-1.0	-42.35	291.54	0.03	-42.32
[NH3+]C(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC1	REAL250004964605	1	34	0.0	-43.65	293.32	0.40	-43.25
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964606	0	33	0.0	-59.52	285.18	1.27	-58.25
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964607	0	33	0.0	-44.82	281.97	1.26	-43.56
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964608	0	31	0.0	-63.36	273.60	-0.47	-63.83
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCC[NH2+]1	REAL250004964609	0	37	0.0	-47.10	301.13	1.88	-45.22
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964610	0	33	0.0	-65.54	279.73	0.03	-65.51
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)N=C1	REAL250004964611	0	29	-1.0	-63.29	275.10	-0.24	-63.53
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCC[NH2+]CC1	REAL250004964612	0	37	0.0	-67.00	299.62	1.58	-65.42
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964613	0	37	0.0	-38.99	309.68	1.91	-37.08
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCC[NH2+]C1	REAL250004964614	0	37	0.0	-52.44	299.40	1.65	-50.79
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964615	0	36	0.0	-63.14	312.02	1.78	-61.36
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964616	0	38	-1.0	-50.95	323.49	1.26	-49.69
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964616	1	39	0.0	-48.26	324.62	1.57	-46.69
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964617	0	37	0.0	-60.76	309.74	0.82	-59.94
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964618	0	39	0.0	-42.77	311.70	1.35	-41.42
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1CSCN1	REAL250004964619	0	28	-1.0	-48.92	266.72	-0.65	-49.57
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1CSC[NH2+]1	REAL250004964619	1	29	0.0	-41.39	269.99	0.36	-41.03
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964620	0	34	0.0	-40.57	287.32	1.43	-39.14
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964621	0	30	-1.0	-45.91	277.48	-5.07	-50.98
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964622	0	36	-1.0	-43.55	304.18	0.52	-43.03
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964622	1	37	0.0	-50.91	308.98	0.86	-50.05
NC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CCOC1	REAL250004964623	0	34	-1.0	-44.02	294.38	-1.67	-45.69
[NH3+]C(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CCOC1	REAL250004964623	1	35	0.0	-46.47	296.38	-1.33	-47.80
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964624	0	39	0.0	-39.62	317.56	1.09	-38.53
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964625	0	32	0.0	-39.91	275.28	-1.86	-41.77
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1C2NCCOC21	REAL250004964626	0	32	-1.0	-54.59	283.85	-1.45	-56.04
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1C2[NH2+]CCOC21	REAL250004964626	1	33	0.0	-51.66	277.57	0.65	-51.01
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964627	0	34	0.0	-38.80	297.34	-1.73	-40.53
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1C2CCC[NH2+]C21	REAL250004964628	0	35	0.0	-54.89	296.61	1.81	-53.08
NC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004964629	0	30	-1.0	-51.39	270.04	0.14	-51.25
[NH3+]C(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004964629	1	31	0.0	-44.44	272.61	0.03	-44.41
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964630	0	36	-1.0	-46.65	301.25	0.45	-46.20
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964630	1	37	0.0	-49.56	302.83	1.04	-48.52
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964631	0	37	0.0	-56.59	304.71	1.30	-55.29
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964632	0	34	-1.0	-46.51	298.12	-1.13	-47.64
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964632	1	35	0.0	-47.73	303.95	-1.42	-49.15
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964633	0	35	0.0	-78.04	299.84	-0.14	-78.18
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964634	0	33	0.0	-71.55	284.72	0.02	-71.53
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964635	0	37	0.0	-62.25	311.45	2.56	-59.69
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964636	0	30	0.0	-44.68	263.13	0.55	-44.13
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004964637	0	31	0.0	-46.07	278.72	0.44	-45.63
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964638	0	35	-1.0	-41.58	307.17	0.35	-41.23
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964638	1	36	0.0	-47.07	307.06	1.05	-46.02
NC1=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=CC=N1	REAL250004964639	0	29	-1.0	-46.48	275.82	0.35	-46.13
N[C@]1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC[C@H](O)C1	REAL250004964640	0	34	-1.0	-55.37	293.52	-3.05	-58.42
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC[C@H](O)C1	REAL250004964640	1	35	0.0	-49.36	298.31	-3.20	-52.56
CC1(C(N)C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004964641	0	33	-1.0	-41.56	287.06	0.44	-41.12
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C12COC(C[NH2+]1)C2	REAL250004964642	0	33	0.0	-44.51	286.70	-1.03	-45.54
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C12COC(CN1)C2	REAL250004964642	1	32	-1.0	-43.50	283.83	-2.25	-45.75
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964643	0	34	0.0	-64.04	290.05	0.12	-63.92
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CC[NH2+]C1	REAL250004964644	0	29	0.0	-63.67	264.50	0.26	-63.41
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CCC[NH2+]C1	REAL250004964645	0	32	0.0	-68.74	278.45	1.54	-67.20
C=CCC(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964646	0	30	-1.0	-50.47	276.20	-0.28	-50.75
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964646	1	31	0.0	-46.76	277.29	0.05	-46.71
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964647	0	30	-1.0	-58.38	270.08	-4.00	-62.38
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964648	0	30	-1.0	-58.38	270.08	-4.00	-62.38
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1CCC[NH2+]C1	REAL250004964649	0	34	0.0	-63.19	287.00	1.49	-61.70
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964650	0	35	0.0	-66.35	305.84	0.74	-65.61
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=CO1	REAL250004964651	0	31	0.0	-55.47	284.40	-0.20	-55.67
NCC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C=CO1	REAL250004964651	1	30	-1.0	-55.09	280.94	-0.61	-55.70
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964652	0	37	0.0	-63.56	307.85	2.09	-61.47
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964653	0	34	-1.0	-54.61	296.96	-0.86	-55.47
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964653	1	35	0.0	-49.43	302.22	-1.01	-50.44
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964654	0	37	0.0	-45.56	297.27	2.22	-43.34
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964655	0	37	0.0	-59.29	309.09	1.69	-57.60
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964656	0	31	0.0	-71.35	291.81	-0.31	-71.66
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004964657	0	34	0.0	-38.77	290.20	0.89	-37.88
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250004964658	0	34	0.0	-44.72	293.14	1.08	-43.64
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C[NH2+]1	REAL250004964659	0	37	0.0	-45.90	301.94	2.31	-43.59
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)OC=C1	REAL250004964660	0	31	0.0	-46.90	283.98	-0.66	-47.56
CC1CCC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)[NH2+]C1	REAL250004964661	0	37	0.0	-48.30	300.79	2.05	-46.25
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964662	0	35	-1.0	-52.23	292.57	0.39	-51.84
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964662	1	36	0.0	-50.41	293.73	0.68	-49.73
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)[NH2+]C1	REAL250004964663	0	37	0.0	-43.19	302.15	1.66	-41.53
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964664	0	34	0.0	-64.34	302.04	-1.49	-65.83
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1[NH2+]CCC12CC2	REAL250004964665	0	35	0.0	-41.51	295.26	2.28	-39.23
NC1=CN(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)N=C1	REAL250004964666	0	30	-1.0	-50.43	283.70	-0.74	-51.17
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964667	0	35	0.0	-65.45	305.67	0.71	-64.74
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964668	0	34	0.0	-70.57	296.48	0.72	-69.85
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964669	0	37	0.0	-76.94	315.34	1.49	-75.45
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964670	0	34	0.0	-72.07	291.82	0.61	-71.46
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004964671	0	34	0.0	-49.54	287.72	0.28	-49.26
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)[NH2+]1	REAL250004964672	0	37	0.0	-40.65	308.11	2.48	-38.17
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964673	0	36	0.0	-61.02	305.21	0.66	-60.36
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC1	REAL250004964674	0	34	0.0	-61.58	295.70	0.56	-61.02
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964675	0	33	0.0	-50.88	290.71	1.04	-49.84
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964676	0	37	0.0	-72.09	307.75	1.15	-70.94
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964677	0	33	-1.0	-44.14	294.64	-2.00	-46.14
CC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC[NH2+]C1	REAL250004964678	0	37	0.0	-51.81	307.85	1.56	-50.25
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964679	0	37	0.0	-44.32	309.56	2.02	-42.30
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964680	0	37	0.0	-39.33	310.77	1.62	-37.71
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCCO1	REAL250004964681	0	35	0.0	-47.37	297.78	-1.07	-48.44
NC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC=CC1	REAL250004964682	0	31	-1.0	-52.97	276.58	0.25	-52.72
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC=CC1	REAL250004964682	1	32	0.0	-49.34	281.25	0.11	-49.23
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964683	0	30	0.0	-71.35	274.01	-0.44	-71.79
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964684	0	39	0.0	-57.67	315.07	1.74	-55.93
NC(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCC1	REAL250004964685	0	36	-1.0	-54.80	302.78	1.07	-53.73
[NH3+]C(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CCCC1	REAL250004964685	1	37	0.0	-47.45	307.71	1.46	-45.99
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=N1	REAL250004964686	0	30	-1.0	-53.21	281.74	-0.92	-54.13
C[C@@]1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC[C@@H]([NH3+])C1	REAL250004964687	0	37	0.0	-67.42	308.96	0.64	-66.78
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964688	0	37	0.0	-39.88	310.66	1.57	-38.31
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CO1	REAL250004964689	0	35	0.0	-70.71	301.35	-1.07	-71.78
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964690	0	34	0.0	-50.45	303.51	1.60	-48.85
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964691	0	37	0.0	-63.21	306.03	1.79	-61.42
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964692	0	38	-1.0	-55.73	311.10	1.20	-54.53
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964692	1	39	0.0	-45.86	313.42	1.53	-44.33
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964693	0	37	0.0	-72.54	307.73	1.15	-71.39
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964694	0	27	-1.0	-57.05	254.80	-0.25	-57.30
NCC1=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=NO1	REAL250004964695	0	29	-1.0	-59.19	279.03	-1.27	-60.46
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=NO1	REAL250004964695	1	30	0.0	-87.39	282.49	-0.87	-88.26
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964696	0	34	0.0	-61.93	289.91	0.44	-61.49
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3(C(F)F)CC3)C[C@@H]12	REAL250004964697	0	32	0.0	-65.32	285.89	0.25	-65.07
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964698	0	27	-1.0	-46.25	256.99	-0.70	-46.95
NOCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964699	0	30	-1.0	-46.11	278.52	-0.85	-46.96
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964700	0	39	0.0	-40.01	321.54	1.22	-38.79
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL250004964701	0	35	0.0	-45.70	294.71	0.31	-45.39
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)O1	REAL250004964701	1	34	-1.0	-51.67	290.40	-0.63	-52.30
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C1	REAL250004964702	0	31	0.0	-73.01	286.73	-1.97	-74.98
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=NN1	REAL250004964702	1	31	0.0	-81.57	287.88	-2.35	-83.92
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)=C1	REAL250004964702	1	30	-1.0	-52.73	283.27	-2.37	-55.10
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964703	0	37	0.0	-40.62	305.07	2.48	-38.14
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964704	0	30	-1.0	-42.67	276.63	-2.91	-45.58
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964705	0	36	0.0	-42.87	295.39	0.97	-41.90
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964706	0	36	0.0	-40.23	299.56	0.46	-39.77
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964707	0	37	0.0	-36.52	306.34	2.09	-34.43
CC12CC(C(=O)[N-]S(=O)(=O)C3(C(F)F)CC3)(C1)[NH2+]C2	REAL250004964708	0	35	0.0	-50.45	300.58	1.65	-48.80
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964709	0	39	0.0	-45.55	320.31	1.62	-43.93
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964710	0	37	0.0	-63.08	306.03	1.79	-61.29
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964711	0	30	-1.0	-57.57	271.19	0.44	-57.13
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C[NH2+]C2	REAL250004964712	0	35	0.0	-68.78	297.50	2.01	-66.77
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964713	0	35	0.0	-42.37	289.31	-1.56	-43.93
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964714	0	33	0.0	-45.44	281.64	0.35	-45.09
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964715	0	33	0.0	-39.80	282.89	-0.06	-39.86
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964716	0	34	0.0	-52.82	286.78	0.43	-52.39
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3(C(F)F)CC3)(C1)OC2	REAL250004964717	0	33	0.0	-71.11	291.95	-2.07	-73.18
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964718	0	26	-1.0	-40.55	249.50	-1.89	-42.44
CCOCC(N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964719	0	33	-1.0	-50.39	297.75	-1.59	-51.98
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964720	0	32	-1.0	-44.83	283.72	-0.46	-45.29
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964720	1	33	0.0	-47.19	285.56	0.27	-46.92
CC1(CC(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC[NH2+]C1	REAL250004964721	0	37	0.0	-57.85	303.14	1.82	-56.03
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964722	0	33	0.0	-72.60	285.64	0.13	-72.47
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964723	0	34	0.0	-44.91	289.73	0.39	-44.52
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964724	0	28	0.0	-66.88	256.40	-0.52	-67.40
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964725	0	35	0.0	-55.80	296.27	0.41	-55.39
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004964726	0	35	0.0	-72.17	294.41	1.85	-70.32
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CO1	REAL250004964727	0	35	0.0	-71.33	300.31	-1.14	-72.47
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1=CC[NH2+]CCC1	REAL250004964728	0	35	0.0	-65.79	294.52	1.81	-63.98
CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC([NH3+])C1	REAL250004964729	0	34	0.0	-64.11	292.13	0.05	-64.06
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C1	REAL250004964730	0	35	0.0	-72.98	301.39	1.33	-71.65
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964731	0	37	0.0	-57.97	304.38	1.83	-56.14
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250004964732	0	37	0.0	-66.15	314.63	0.80	-65.35
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CC=CC1	REAL250004964733	0	35	0.0	-56.20	292.93	1.83	-54.37
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1CC[NH2+]C12CC2	REAL250004964734	0	35	0.0	-52.84	300.22	1.52	-51.32
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3(C(F)F)CC3)C[C@H]12	REAL250004964735	0	32	0.0	-79.67	283.40	0.68	-78.99
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)C1C=CC[NH2+]C1	REAL250004964736	0	32	0.0	-56.59	276.81	1.30	-55.29
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964737	0	34	-1.0	-42.77	293.58	-1.37	-44.14
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250004964737	1	35	0.0	-38.24	296.79	-0.06	-38.30
O=C([N-]S(=O)(=O)C1(C(F)F)CC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004964738	0	35	0.0	-39.39	292.08	1.60	-37.79
CC1CC(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)C[NH2+]1	REAL250004964739	0	34	0.0	-53.56	290.20	0.99	-52.57
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964740	0	38	0.0	-70.86	315.10	0.16	-70.70
CC(N)C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964741	0	34	-1.0	-50.15	289.88	-0.98	-51.13
CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964741	1	35	0.0	-50.26	292.80	-0.60	-50.86
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964742	0	37	-1.0	-53.87	308.53	-0.18	-54.05
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964742	1	38	0.0	-48.81	311.62	0.15	-48.66
NOCC(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964743	0	32	-1.0	-55.15	282.39	-0.35	-55.50
C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964744	0	35	0.0	-47.60	293.80	0.68	-46.92
NC1(C(=O)[N-]S(=O)(=O)C2CCOC3=CC=CC=C32)CC1	REAL250004964745	0	35	-1.0	-52.37	299.51	-0.06	-52.43
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964746	0	38	0.0	-60.39	315.36	1.24	-59.15
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964747	0	38	0.0	-46.90	310.77	0.19	-46.71
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964748	0	34	-1.0	-53.49	289.57	-0.92	-54.41
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964748	1	35	0.0	-50.20	292.78	-0.60	-50.80
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964749	0	38	0.0	-46.46	310.70	1.20	-45.26
C[C@H](N)C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964750	0	34	-1.0	-53.55	289.88	-0.98	-54.53
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964750	1	35	0.0	-50.19	292.79	-0.60	-50.79
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964751	0	38	0.0	-46.24	315.47	1.54	-44.70
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964752	0	38	0.0	-46.46	310.69	1.21	-45.25
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964753	0	38	0.0	-65.98	311.02	0.04	-65.94
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964754	0	38	0.0	-46.99	310.78	0.19	-46.80
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964755	0	38	0.0	-46.97	310.78	0.19	-46.78
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964756	0	37	-1.0	-50.37	310.49	-0.16	-50.53
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964756	1	38	0.0	-48.78	311.64	0.15	-48.63
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964757	0	38	0.0	-46.43	310.67	1.20	-45.23
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC2=CC=CC=C21	REAL250004964758	0	36	0.0	-67.91	303.98	0.12	-67.79
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964759	0	45	0.0	-55.27	339.46	1.87	-53.40
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964760	0	38	-1.0	-51.76	303.93	0.47	-51.29
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964760	1	39	0.0	-47.06	307.54	0.78	-46.28
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964761	0	38	-1.0	-51.41	303.92	0.48	-50.93
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964761	1	39	0.0	-46.93	307.23	0.79	-46.14
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964762	0	39	0.0	-43.10	308.63	0.89	-42.21
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CCC1	REAL250004964763	0	37	0.0	-41.33	293.91	1.52	-39.81
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964764	0	39	0.0	-43.07	308.63	0.89	-42.18
CC1(S(=O)(=O)[N-]C(=O)C2CC3CC([NH3+])C3C2)CCC1	REAL250004964765	0	41	0.0	-76.21	314.61	1.57	-74.64
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)CCC1	REAL250004964766	0	40	0.0	-39.41	310.70	2.25	-37.16
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)CCC1	REAL250004964767	0	38	0.0	-75.63	305.05	0.96	-74.67
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCCC1	REAL250004964768	0	40	0.0	-50.71	307.57	2.12	-48.59
CC1(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)CCC1	REAL250004964769	0	38	0.0	-51.47	299.03	1.99	-49.48
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C(N)=N1	REAL250004964770	0	33	-1.0	-56.27	286.07	0.25	-56.02
CC1(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CCC1	REAL250004964771	0	35	0.0	-51.75	284.48	0.98	-50.77
CC1(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)CCC1	REAL250004964772	0	38	0.0	-49.99	299.24	1.57	-48.42
CC1(S(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)CCC1	REAL250004964773	0	41	0.0	-68.50	316.15	2.50	-66.00
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964774	0	36	-1.0	-48.46	302.71	0.31	-48.15
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964774	1	37	0.0	-46.94	303.84	0.61	-46.33
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964775	0	42	0.0	-43.13	330.13	1.67	-41.46
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])S2)CCC1	REAL250004964776	0	34	0.0	-85.78	302.15	0.67	-85.11
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964777	0	42	0.0	-43.16	330.13	1.67	-41.49
CC1(S(=O)(=O)[N-]C(=O)C(C#N)C2CC[NH2+]CC2)CCC1	REAL250004964778	0	41	0.0	-65.02	327.90	2.09	-62.93
CC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)CCC1	REAL250004964779	0	40	0.0	-61.95	316.71	2.26	-59.69
CC1(S(=O)(=O)[N-]C(=O)CC2CSCC[NH2+]2)CCC1	REAL250004964780	0	38	0.0	-41.44	310.23	2.02	-39.42
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964781	0	37	0.0	-55.22	293.68	1.19	-54.03
CC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)CCC1	REAL250004964782	0	38	0.0	-76.61	298.83	2.12	-74.49
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964783	0	42	0.0	-68.54	317.08	0.72	-67.82
CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2(C)[NH3+])CCC1	REAL250004964784	0	43	0.0	-42.44	317.51	1.35	-41.09
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)CCC1	REAL250004964785	0	40	0.0	-60.40	309.88	1.41	-58.99
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2N)CCC1	REAL250004964786	0	39	-1.0	-51.43	325.20	2.91	-48.52
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC[NH2+]C1	REAL250004964787	0	41	0.0	-60.22	323.95	0.59	-59.63
CC1(S(=O)(=O)[N-]C(=O)C(N)CCCCC#N)CCC1	REAL250004964788	0	39	-1.0	-52.68	332.25	1.05	-51.63
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N)CCC1	REAL250004964788	1	40	0.0	-57.68	333.39	1.35	-56.33
CC1(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CCC1	REAL250004964789	0	35	0.0	-83.15	288.82	0.34	-82.81
CN1CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)NCC1=O	REAL250004964790	0	37	-1.0	-48.40	306.89	-1.85	-50.25
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964791	0	37	0.0	-44.13	294.38	0.87	-43.26
CC(C)C(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C(C)[NH3+]	REAL250004964792	0	42	0.0	-44.98	306.77	1.09	-43.89
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964793	0	45	0.0	-41.34	324.79	1.69	-39.65
CC1(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)CCC1	REAL250004964794	0	36	-1.0	-53.17	308.80	0.24	-52.93
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)CCC1	REAL250004964794	1	37	0.0	-52.33	311.89	0.57	-51.76
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964795	0	40	0.0	-70.11	309.23	0.89	-69.22
CC1(S(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)CCC1	REAL250004964796	0	41	0.0	-75.32	322.46	2.53	-72.79
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC[NH2+]1	REAL250004964797	0	40	0.0	-49.26	307.92	1.97	-47.29
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004964798	0	37	0.0	-62.78	299.34	1.51	-61.27
CC1(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)CCC1	REAL250004964799	0	34	0.0	-80.47	293.78	-0.33	-80.80
CC1(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)CCC1	REAL250004964799	1	33	-1.0	-57.60	290.31	-0.73	-58.33
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964800	0	33	-1.0	-51.57	278.94	-0.33	-51.90
CC1(S(=O)(=O)[N-]C(=O)CCSCCC[NH3+])CCC1	REAL250004964801	0	40	0.0	-78.64	339.22	1.46	-77.18
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964802	0	37	0.0	-71.72	299.20	-0.74	-72.46
CC1(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CCC1	REAL250004964803	0	37	0.0	-60.89	299.80	0.49	-60.40
CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)CCC1	REAL250004964804	0	38	0.0	-87.01	309.93	1.06	-85.95
CC1(S(=O)(=O)[N-]C(=O)C2(N)CC3(CCC3)C2)CCC1	REAL250004964805	0	40	-1.0	-51.53	322.12	1.40	-50.13
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)CCC1	REAL250004964805	1	41	0.0	-51.93	321.56	1.73	-50.20
CC1(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)CCC1	REAL250004964806	0	39	0.0	-84.49	321.38	2.69	-81.80
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964807	0	45	0.0	-50.55	333.06	1.66	-48.89
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964808	0	40	0.0	-58.78	310.67	1.89	-56.89
CC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CCC1	REAL250004964809	0	37	0.0	-73.55	299.06	0.48	-73.07
CC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)CCC1	REAL250004964810	0	37	0.0	-54.28	298.11	1.17	-53.11
CC1(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])CCC1	REAL250004964811	0	38	0.0	-55.59	307.03	-1.31	-56.90
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964812	0	39	-1.0	-47.98	323.50	-1.07	-49.05
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CCC1	REAL250004964813	0	37	0.0	-41.25	289.68	0.51	-40.74
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CCC1	REAL250004964814	0	40	0.0	-70.41	313.22	0.93	-69.48
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])CCC1	REAL250004964815	0	40	0.0	-47.49	302.35	0.91	-46.58
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CCC1	REAL250004964816	0	40	0.0	-58.96	306.88	0.71	-58.25
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCCC[C@H]2[NH3+])CCC1	REAL250004964817	0	43	0.0	-48.92	319.61	1.40	-47.52
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])CCC1	REAL250004964818	0	40	0.0	-70.91	314.12	1.01	-69.90
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC[NH2+]1	REAL250004964819	0	40	0.0	-66.18	313.79	2.00	-64.18
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=C2CCN3)CCC1	REAL250004964820	0	36	-1.0	-54.46	303.00	1.89	-52.57
CC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)CCC1	REAL250004964821	0	39	0.0	-61.52	304.31	2.02	-59.50
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)CCC1	REAL250004964822	0	41	0.0	-39.79	325.28	2.86	-36.93
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)CCC1	REAL250004964823	0	41	0.0	-48.83	319.54	1.90	-46.93
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004964824	0	41	0.0	-50.54	325.87	0.37	-50.17
CC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])CCC1	REAL250004964825	0	38	0.0	-67.46	299.95	-0.14	-67.60
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CCC1	REAL250004964826	0	35	0.0	-44.94	283.34	1.46	-43.48
CC1(S(=O)(=O)[N-]C(=O)C=CC2CCC[NH2+]C2)CCC1	REAL250004964827	0	41	0.0	-74.60	327.44	2.62	-71.98
CC1(S(=O)(=O)[N-]C(=O)[C@@]23C[NH2+]C[C@@H]2CCO3)CCC1	REAL250004964828	0	39	0.0	-63.57	308.90	-0.18	-63.75
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCOC2)CCC1	REAL250004964829	0	41	0.0	-60.52	308.78	0.05	-60.47
CC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])CCC1	REAL250004964830	0	35	0.0	-49.40	280.83	-0.38	-49.78
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964831	0	33	-1.0	-50.36	295.04	0.05	-50.31
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)OC(C[NH3+])=C1	REAL250004964832	0	37	0.0	-83.76	311.35	0.31	-83.45
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)OC(CN)=C1	REAL250004964832	1	36	-1.0	-55.93	307.89	-0.08	-56.01
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964833	0	37	0.0	-47.51	303.61	-0.31	-47.82
CC1(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)CCC1	REAL250004964834	0	40	0.0	-54.98	326.62	2.78	-52.20
CC1(S(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)CCC1	REAL250004964835	0	41	0.0	-61.52	324.20	2.60	-58.92
CC1(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)CCC1	REAL250004964836	0	32	-1.0	-54.03	280.91	-4.27	-58.30
CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)CCC1	REAL250004964836	1	33	0.0	-57.29	284.37	-3.88	-61.17
CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)CCC1	REAL250004964837	0	34	0.0	-60.05	289.55	-0.01	-60.06
CC1(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)CCC1	REAL250004964838	0	41	0.0	-59.66	314.49	2.23	-57.43
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964839	0	41	0.0	-64.10	330.12	2.54	-61.56
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[C@H]2[NH3+])CCC1	REAL250004964840	0	43	0.0	-71.75	321.26	1.83	-69.92
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CCC1	REAL250004964841	0	35	0.0	-46.34	278.29	1.00	-45.34
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964842	0	40	0.0	-55.60	314.32	1.83	-53.77
CC1(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)CCC1	REAL250004964843	0	38	0.0	-36.87	289.86	2.52	-34.35
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)CCC1	REAL250004964844	0	38	0.0	-61.91	293.17	1.38	-60.53
CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)CCC1	REAL250004964845	0	38	0.0	-50.47	299.72	2.10	-48.37
CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CCC1	REAL250004964846	0	37	0.0	-68.31	292.74	1.27	-67.04
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)CCC1	REAL250004964847	0	33	-1.0	-58.35	284.94	1.40	-56.95
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)CCC1	REAL250004964848	0	33	-1.0	-58.84	284.68	1.44	-57.40
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)CCC1	REAL250004964849	0	37	0.0	-90.25	310.53	1.59	-88.66
CC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CCC1	REAL250004964850	0	37	0.0	-63.98	292.48	1.28	-62.70
CC1(S(=O)(=O)[N-]C(=O)[C@H](N)CC2=CC=CC=C2)CCC1	REAL250004964851	0	39	-1.0	-49.26	328.16	1.98	-47.28
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964852	0	38	-1.0	-48.82	307.10	0.25	-48.57
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964852	1	39	0.0	-45.57	308.51	0.54	-45.03
CC1(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)CCC1	REAL250004964853	0	33	-1.0	-53.14	281.70	-4.89	-58.03
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)CCC1	REAL250004964854	0	33	-1.0	-53.45	279.48	1.71	-51.74
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964855	0	42	0.0	-42.65	326.14	2.29	-40.36
CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)C2=CC=CC=C2)CCC1	REAL250004964856	0	36	-1.0	-51.17	304.43	1.20	-49.97
CC1(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])CCC1	REAL250004964857	0	42	0.0	-78.80	337.52	1.64	-77.16
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964858	0	38	-1.0	-48.61	299.04	0.40	-48.21
CC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)CCC1	REAL250004964859	0	36	-1.0	-54.54	289.42	0.17	-54.37
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CCC1	REAL250004964859	1	37	0.0	-54.66	293.55	0.34	-54.32
CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2=CC=CC=C2)CCC1	REAL250004964860	0	40	0.0	-41.78	325.30	2.37	-39.41
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)CCC1	REAL250004964861	0	37	0.0	-79.36	310.54	1.58	-77.78
CC1(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])CCC1	REAL250004964862	0	39	0.0	-76.11	316.02	0.86	-75.25
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1N	REAL250004964863	0	36	-1.0	-58.83	302.58	2.19	-56.64
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=CC=C1N	REAL250004964864	0	36	-1.0	-59.93	302.47	2.19	-57.74
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=C2)CCC1	REAL250004964865	0	36	-1.0	-53.76	307.19	2.02	-51.74
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(N)=C2)CCC1	REAL250004964866	0	36	-1.0	-54.00	307.19	2.01	-51.99
CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)CCC1	REAL250004964867	0	40	0.0	-65.88	310.28	2.00	-63.88
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CCC1	REAL250004964868	0	35	0.0	-44.12	283.89	1.37	-42.75
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3NCCC3=C2)CCC1	REAL250004964869	0	37	-1.0	-59.46	309.68	2.75	-56.71
CC(N)(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CC1	REAL250004964870	0	36	-1.0	-50.73	292.39	0.16	-50.57
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CC1	REAL250004964870	1	37	0.0	-52.36	293.65	0.79	-51.57
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964871	0	38	-1.0	-50.22	305.53	0.39	-49.83
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964871	1	39	0.0	-50.70	306.48	0.65	-50.05
CC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)CCC1	REAL250004964872	0	41	0.0	-70.69	322.41	2.55	-68.14
CC1(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])CCC1	REAL250004964873	0	34	0.0	-67.83	288.94	-3.64	-71.47
CC1(S(=O)(=O)[N-]C(=O)CNC(=O)CN)CCC1	REAL250004964873	1	33	-1.0	-48.78	285.64	-4.05	-52.83
CC1(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)CCC1	REAL250004964874	0	39	0.0	-65.41	306.01	-0.85	-66.26
CC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CCC1	REAL250004964875	0	37	0.0	-42.83	305.07	2.23	-40.60
CC1(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)CCC1	REAL250004964876	0	40	0.0	-61.55	306.82	0.72	-60.83
CC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CCC1	REAL250004964877	0	37	0.0	-53.95	304.94	1.94	-52.01
CC1(S(=O)(=O)[N-]C(=O)CNC2=CC=CC=C2)CCC1	REAL250004964878	0	36	-1.0	-49.21	304.99	2.44	-46.77
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964879	0	39	0.0	-54.07	312.12	1.76	-52.31
COC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC[NH2+]CC1	REAL250004964880	0	41	0.0	-70.38	304.72	1.97	-68.41
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CCC1	REAL250004964881	0	37	0.0	-42.11	293.24	1.47	-40.64
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964882	0	36	-1.0	-49.13	313.14	0.21	-48.92
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964882	1	37	0.0	-49.11	314.27	0.51	-48.60
CC1(S(=O)(=O)[N-]C(=O)[C@H](N)C2=CC=CC=C2)CCC1	REAL250004964883	0	36	-1.0	-53.75	304.45	1.19	-52.56
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CCC1	REAL250004964884	0	37	0.0	-42.09	293.06	1.47	-40.62
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964885	0	36	-1.0	-49.12	313.13	0.21	-48.91
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964885	1	37	0.0	-49.15	314.27	0.51	-48.64
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964886	0	38	-1.0	-48.42	302.59	0.57	-47.85
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964886	1	39	0.0	-46.03	303.66	0.85	-45.18
CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CCC1	REAL250004964887	0	35	0.0	-72.99	286.36	1.31	-71.68
CC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CCC1	REAL250004964888	0	37	0.0	-40.69	294.14	1.60	-39.09
CC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]C2)CCC1	REAL250004964889	0	43	0.0	-71.14	332.54	2.70	-68.44
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)CCC1	REAL250004964890	0	35	0.0	-67.01	284.68	-0.02	-67.03
CC1(S(=O)(=O)[N-]C(=O)C2CNCCO2)CCC1	REAL250004964890	1	34	-1.0	-55.14	281.44	-1.37	-56.51
CC1(S(=O)(=O)[N-]C(=O)C(N)CC2=CC=CC=C2)CCC1	REAL250004964891	0	39	-1.0	-52.32	325.89	1.96	-50.36
CC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]CC2)CCC1	REAL250004964892	0	43	0.0	-73.89	332.70	2.72	-71.17
CC1(S(=O)(=O)[N-]C(=O)COC2CCC[NH2+]C2)CCC1	REAL250004964893	0	41	0.0	-72.94	326.85	1.63	-71.31
CC1(S(=O)(=O)[N-]C(=O)C2CSCN2)CCC1	REAL250004964894	0	31	-1.0	-48.31	271.01	-0.90	-49.21
CC1(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CCC1	REAL250004964894	1	32	0.0	-40.27	273.70	0.54	-39.73
COCCC(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964895	0	36	-1.0	-52.96	300.12	-1.99	-54.95
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964895	1	37	0.0	-48.33	303.20	-1.66	-49.99
CCCCC(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964896	0	38	-1.0	-51.96	309.44	0.50	-51.46
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964896	1	39	0.0	-46.18	312.53	0.83	-45.35
CC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=CC=C2)CCC1	REAL250004964897	0	36	-1.0	-53.72	304.42	1.19	-52.53
CC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)CCC1	REAL250004964898	0	40	0.0	-52.03	310.21	1.97	-50.06
CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])C2=CC=CC=C2)CCC1	REAL250004964899	0	40	0.0	-54.76	321.25	2.78	-51.98
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)CCC1	REAL250004964900	0	40	0.0	-55.92	306.33	1.64	-54.28
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)CCC1	REAL250004964901	0	40	0.0	-45.17	306.30	1.88	-43.29
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)CCC1	REAL250004964902	0	37	0.0	-62.35	293.24	0.96	-61.39
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC[NH2+]C1	REAL250004964903	0	40	0.0	-48.40	303.88	2.23	-46.17
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(N)=C2)CCC1	REAL250004964904	0	33	-1.0	-52.26	290.24	1.52	-50.74
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)CCC1	REAL250004964905	0	40	0.0	-80.16	313.23	0.94	-79.22
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)CCC1	REAL250004964906	0	40	0.0	-61.55	306.87	0.74	-60.81
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964907	0	39	0.0	-41.52	301.28	0.73	-40.79
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)CCC1	REAL250004964908	0	32	-1.0	-55.21	279.67	0.51	-54.70
CC1(S(=O)(=O)[N-]C(=O)C2COCCN2)CCC1	REAL250004964909	0	34	-1.0	-50.00	280.72	-2.23	-52.23
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)CCC1	REAL250004964910	0	37	0.0	-48.09	292.04	1.42	-46.67
CC1(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)CCC1	REAL250004964911	0	38	0.0	-41.59	301.64	-0.13	-41.72
CC1(S(=O)(=O)[N-]C(=O)CC2COCCN2)CCC1	REAL250004964911	1	37	-1.0	-53.86	301.08	-1.24	-55.10
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)CCC1	REAL250004964912	0	34	-1.0	-50.02	280.94	-2.23	-52.25
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N)S2)CCC1	REAL250004964913	0	29	-1.0	-55.51	271.11	-0.42	-55.93
CC1(S(=O)(=O)[N-]C(=O)COCC[NH3+])CCC1	REAL250004964914	0	34	0.0	-64.53	285.33	-1.15	-65.68
CC1(S(=O)(=O)[N-]C(=O)C2=CSC(CN)=N2)CCC1	REAL250004964915	0	32	-1.0	-57.64	293.32	-1.94	-59.58
CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C[NH3+])=N2)CCC1	REAL250004964915	1	33	0.0	-84.35	296.95	-1.54	-85.89
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964916	0	39	0.0	-65.43	307.38	0.47	-64.96
CC1(S(=O)(=O)[N-]C(=O)CNCC(F)(F)F)CCC1	REAL250004964917	0	32	-1.0	-50.46	289.16	-0.23	-50.69
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)SC(N)=N1	REAL250004964918	0	32	-1.0	-55.03	288.18	0.15	-54.88
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964919	0	40	0.0	-44.56	331.87	1.35	-43.21
C=CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC[NH2+]1	REAL250004964920	0	41	0.0	-50.93	322.69	2.58	-48.35
CC1(S(=O)(=O)[N-]C(=O)CN2CCNCC2=O)CCC1	REAL250004964921	0	37	-1.0	-58.94	307.74	-1.36	-60.30
CC1(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)CCC1	REAL250004964922	0	40	0.0	-40.34	304.64	1.94	-38.40
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2O)CCC1	REAL250004964923	0	34	-1.0	-60.28	293.44	-0.19	-60.47
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)CCC1	REAL250004964924	0	34	0.0	-83.65	293.46	-0.32	-83.97
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)CCC1	REAL250004964924	1	33	-1.0	-57.38	290.00	-0.73	-58.11
CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)CCC1	REAL250004964925	0	38	0.0	-44.95	299.23	1.54	-43.41
CC1(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CCC1	REAL250004964926	0	34	0.0	-60.06	279.91	0.49	-59.57
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964927	0	39	0.0	-63.68	305.50	-1.18	-64.86
CC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CCCO2)CCC1	REAL250004964928	0	41	0.0	-43.84	329.47	1.02	-42.82
CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CCC1	REAL250004964929	0	37	0.0	-42.18	298.61	0.86	-41.32
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2N)CCC1	REAL250004964930	0	33	-1.0	-48.27	286.40	1.79	-46.48
COCC(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964931	0	33	-1.0	-47.56	281.37	-2.79	-50.35
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964932	0	39	-1.0	-53.12	316.85	2.20	-50.92
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004964933	0	39	-1.0	-51.63	325.83	1.87	-49.76
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)CCC1	REAL250004964934	0	38	0.0	-61.37	304.61	1.64	-59.73
CC1(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)CCC1	REAL250004964935	0	32	-1.0	-47.59	279.85	-0.60	-48.19
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964936	0	39	0.0	-70.93	297.97	0.42	-70.51
CC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)CCC1	REAL250004964937	0	38	0.0	-62.09	306.58	1.85	-60.24
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964938	0	34	0.0	-65.72	283.95	-1.42	-67.14
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC2(F)F)CCC1	REAL250004964939	0	37	0.0	-74.24	301.69	1.35	-72.89
CC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)CCC1	REAL250004964940	0	41	0.0	-49.57	324.22	2.82	-46.75
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)CCC1	REAL250004964941	0	35	0.0	-72.28	300.87	-1.21	-73.49
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(CN)N=C2)CCC1	REAL250004964941	1	34	-1.0	-49.30	297.41	-1.61	-50.91
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964942	0	33	-1.0	-51.60	284.98	0.38	-51.22
CN1N=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1N	REAL250004964943	0	33	-1.0	-62.03	288.19	-0.14	-62.17
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964944	0	36	-1.0	-56.75	300.79	2.04	-54.71
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964945	0	45	0.0	-43.63	314.97	3.21	-40.42
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964946	0	41	0.0	-57.88	326.35	0.27	-57.61
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964947	0	41	-1.0	-52.35	323.68	0.88	-51.47
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964947	1	42	0.0	-45.38	326.41	1.20	-44.18
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964948	0	39	0.0	-42.27	312.68	2.11	-40.16
CC1(S(=O)(=O)[N-]C(=O)C(N)CC2=NC=CC=N2)CCC1	REAL250004964949	0	37	-1.0	-53.56	318.77	-0.92	-54.48
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC1	REAL250004964950	0	37	0.0	-51.22	291.10	1.55	-49.67
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964951	0	39	0.0	-41.33	311.78	1.94	-39.39
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964952	0	37	0.0	-39.69	300.27	1.90	-37.79
CC1(S(=O)(=O)[N-]C(=O)C(N)C2=CSC=N2)CCC1	REAL250004964953	0	32	-1.0	-52.84	289.87	-1.68	-54.52
CC1(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)CCC1	REAL250004964954	0	38	0.0	-71.75	304.55	0.56	-71.19
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964955	0	40	0.0	-44.01	302.90	2.00	-42.01
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)CCC1	REAL250004964956	0	36	0.0	-87.17	310.09	-2.02	-89.19
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CCC1	REAL250004964957	0	37	0.0	-66.81	294.03	1.29	-65.52
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)CCC1	REAL250004964958	0	35	0.0	-67.01	284.68	-0.02	-67.03
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)CCC1	REAL250004964958	1	34	-1.0	-55.11	281.49	-1.39	-56.50
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)CCC1	REAL250004964959	0	32	-1.0	-59.64	280.72	0.40	-59.24
CC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CCC1	REAL250004964960	0	37	0.0	-45.61	293.49	0.43	-45.18
CC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)CCC1	REAL250004964961	0	38	0.0	-46.45	298.68	-0.26	-46.71
CC1(S(=O)(=O)[N-]C(=O)C2(C)CNCCO2)CCC1	REAL250004964961	1	37	-1.0	-53.64	297.59	-1.55	-55.19
CC1(S(=O)(=O)[N-]C(=O)C2CNC3=CC=CC=C32)CCC1	REAL250004964962	0	37	-1.0	-54.86	309.16	2.42	-52.44
CC1(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)CCC1	REAL250004964963	0	36	-1.0	-52.00	297.83	0.51	-51.49
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CCC1	REAL250004964963	1	37	0.0	-45.90	300.97	0.84	-45.06
CC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)CCC1	REAL250004964964	0	40	0.0	-68.30	316.47	2.06	-66.24
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C[NH2+]CC3=C2)CCC1	REAL250004964965	0	38	0.0	-84.64	313.62	2.87	-81.77
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)CCC1	REAL250004964966	0	31	-1.0	-57.89	275.43	-1.46	-59.35
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964967	0	39	-1.0	-48.28	324.21	1.09	-47.19
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964967	1	40	0.0	-45.82	325.34	1.39	-44.43
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)CCC1	REAL250004964968	0	35	0.0	-67.02	284.85	-0.02	-67.04
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)CCC1	REAL250004964968	1	34	-1.0	-55.01	281.67	-1.38	-56.39
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964969	0	42	0.0	-41.48	317.19	1.12	-40.36
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)CCC1	REAL250004964970	0	40	0.0	-59.22	307.37	1.72	-57.50
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)CCC1	REAL250004964971	0	36	-1.0	-49.25	295.82	0.20	-49.05
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CCC1	REAL250004964971	1	37	0.0	-46.68	297.55	0.57	-46.11
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2N)CCC1	REAL250004964972	0	36	-1.0	-52.12	303.81	2.11	-50.01
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCNC3=C2)CCC1	REAL250004964973	0	37	-1.0	-59.77	309.70	2.73	-57.04
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)CCC1	REAL250004964974	0	40	0.0	-51.29	305.37	2.06	-49.23
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)CCC1	REAL250004964975	0	32	-1.0	-61.23	280.58	-0.47	-61.70
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])CCC1	REAL250004964976	0	37	0.0	-44.25	301.99	1.62	-42.63
CC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)CCC1	REAL250004964977	0	40	0.0	-72.96	303.86	1.75	-71.21
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004964978	0	40	0.0	-46.13	306.51	1.83	-44.30
CC1(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)CCC1	REAL250004964979	0	40	0.0	-56.81	303.62	1.83	-54.98
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)CCC1	REAL250004964980	0	36	0.0	-70.94	305.87	-0.26	-71.20
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(CN)=C2)CCC1	REAL250004964980	1	35	-1.0	-52.67	302.41	-0.66	-53.33
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964981	0	39	0.0	-68.88	316.26	1.96	-66.92
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C=C1	REAL250004964982	0	40	0.0	-89.09	328.24	2.31	-86.78
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2CCN3)CCC1	REAL250004964983	0	37	-1.0	-58.18	307.64	2.68	-55.50
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=N2)CCC1	REAL250004964984	0	35	-1.0	-59.95	300.80	0.38	-59.57
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1	REAL250004964985	0	36	-1.0	-58.37	304.84	2.32	-56.05
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964986	0	41	-1.0	-48.75	328.96	1.04	-47.71
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964986	1	42	0.0	-46.36	330.10	1.35	-45.01
CC1(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])CCC1	REAL250004964987	0	40	0.0	-65.25	313.98	1.00	-64.25
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2[NH2+]C3)CCC1	REAL250004964988	0	41	0.0	-40.19	309.42	2.39	-37.80
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964989	0	42	0.0	-41.45	317.18	1.12	-40.33
CC1(S(=O)(=O)[N-]C(=O)CC2CC(C)(C)C[NH2+]2)CCC1	REAL250004964990	0	43	0.0	-40.37	334.16	2.56	-37.81
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)CCC1	REAL250004964991	0	31	-1.0	-49.76	273.25	-0.84	-50.60
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CCC1	REAL250004964991	1	32	0.0	-41.02	275.71	0.56	-40.46
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964992	0	37	0.0	-45.24	289.51	1.35	-43.89
CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)CCC1	REAL250004964993	0	33	-1.0	-53.07	281.70	-4.89	-57.96
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004964994	0	39	-1.0	-54.93	309.66	0.74	-54.19
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004964994	1	40	0.0	-54.72	313.23	1.04	-53.68
CC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC2(C)C)CCC1	REAL250004964995	0	42	-1.0	-51.75	320.54	1.49	-50.26
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2(C)C)CCC1	REAL250004964995	1	43	0.0	-53.51	321.94	1.69	-51.82
CC1(S(=O)(=O)[N-]C(=O)C2NOC3CCCC32)CCC1	REAL250004964996	0	38	-1.0	-52.02	301.46	0.53	-51.49
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CCOC2)CCC1	REAL250004964997	0	37	-1.0	-51.53	299.19	-1.61	-53.14
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)CCC1	REAL250004964997	1	38	0.0	-45.65	298.53	-1.34	-46.99
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004964998	0	42	0.0	-42.70	321.79	1.27	-41.43
CC1(S(=O)(=O)[N-]C(=O)CC[C@@H]2CCCC[NH2+]2)CCC1	REAL250004964999	0	43	0.0	-60.42	332.72	2.97	-57.45
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC[NH3+])C=C2)CCC1	REAL250004965000	0	40	0.0	-92.82	332.04	2.37	-90.45
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965001	0	38	-1.0	-52.70	323.86	-0.22	-52.92
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965001	1	39	0.0	-55.91	325.00	0.09	-55.82
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965002	0	35	-1.0	-48.33	301.97	-0.97	-49.30
CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCCC2)CCC1	REAL250004965003	0	43	0.0	-66.22	332.33	1.79	-64.43
CC1(S(=O)(=O)[N-]C(=O)C2NCCC3=C2C=CO3)CCC1	REAL250004965004	0	37	-1.0	-54.97	308.20	0.40	-54.57
CC1(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])CCC1	REAL250004965005	0	35	0.0	-41.44	280.92	-2.08	-43.52
CC1(S(=O)(=O)[N-]C(=O)C2C3NCCOC32)CCC1	REAL250004965006	0	35	-1.0	-51.18	280.73	-1.52	-52.70
CC1(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)CCC1	REAL250004965006	1	36	0.0	-52.44	281.68	0.24	-52.20
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965007	0	37	0.0	-41.91	301.58	-1.55	-43.46
CC1(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)CCC1	REAL250004965008	0	38	0.0	-59.34	301.22	2.03	-57.31
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965009	0	39	0.0	-45.01	320.28	0.17	-44.84
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965010	0	39	-1.0	-53.71	305.49	0.65	-53.06
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965010	1	40	0.0	-53.55	307.07	1.22	-52.33
CC1=NSC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=C1N	REAL250004965011	0	32	-1.0	-51.51	286.46	-0.21	-51.72
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965012	0	40	0.0	-61.79	308.96	1.47	-60.32
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965013	0	36	0.0	-44.77	299.53	-1.86	-46.63
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965013	1	35	-1.0	-46.28	296.07	-2.26	-48.54
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC2(C)C)CCC1	REAL250004965014	0	43	0.0	-63.31	321.27	2.06	-61.25
CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)CCC1	REAL250004965015	0	36	0.0	-78.21	305.56	-0.23	-78.44
CC1(S(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F)CCC1	REAL250004965016	0	32	-1.0	-44.27	285.12	-0.46	-44.73
CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])C2CCOC2)CCC1	REAL250004965017	0	41	0.0	-70.53	312.48	-1.05	-71.58
CC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCCC[NH2+]2)CCC1	REAL250004965018	0	43	0.0	-60.53	332.77	2.97	-57.56
CC1(S(=O)(=O)[N-]C(=O)C2(N)CCC(C)(C)C2)CCC1	REAL250004965019	0	42	-1.0	-55.52	324.47	1.27	-54.25
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)(C)C2)CCC1	REAL250004965019	1	43	0.0	-54.64	331.17	1.44	-53.20
CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)OC3)CCC1	REAL250004965020	0	39	0.0	-77.78	317.32	-0.99	-78.77
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965021	0	37	-1.0	-48.47	305.28	-1.50	-49.97
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965021	1	38	0.0	-58.25	308.67	-1.22	-59.47
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2C[NH3+])CCC1	REAL250004965022	0	43	0.0	-60.14	320.40	1.40	-58.74
CC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])C2CCC2)CCC1	REAL250004965023	0	43	0.0	-54.98	330.53	1.93	-53.05
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C(F)F)CCC1	REAL250004965024	0	37	0.0	-65.34	305.36	1.32	-64.02
CC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)CCC1	REAL250004965025	0	38	0.0	-78.84	305.31	-0.36	-79.20
CC1(S(=O)(=O)[N-]C(=O)C2=C3C[NH2+]CCN3C=N2)CCC1	REAL250004965026	0	38	0.0	-76.35	310.89	1.85	-74.50
CC1(S(=O)(=O)[N-]C(=O)C2=C3CNCCN3C=N2)CCC1	REAL250004965026	1	37	-1.0	-64.71	307.89	0.51	-64.20
CC1(S(=O)(=O)[N-]C(=O)[C@H](N)CC2=CC=CC=N2)CCC1	REAL250004965027	0	38	-1.0	-55.49	318.54	0.83	-54.66
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCC3)CCC1	REAL250004965028	0	41	0.0	-62.43	318.33	2.06	-60.37
CC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)CCC1	REAL250004965029	0	40	0.0	-61.55	317.10	2.33	-59.22
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965030	0	38	-1.0	-51.98	309.45	0.50	-51.48
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965030	1	39	0.0	-46.14	312.54	0.83	-45.31
CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CC=NC=C2)CCC1	REAL250004965031	0	38	-1.0	-51.17	320.81	0.18	-50.99
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)CCC1	REAL250004965032	0	32	-1.0	-54.05	280.05	0.52	-53.53
CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCOC2)CCC1	REAL250004965033	0	41	0.0	-71.72	321.63	-0.86	-72.58
CC1(S(=O)(=O)[N-]C(=O)CC[C@]2(C)CCC[NH2+]2)CCC1	REAL250004965034	0	43	0.0	-59.85	330.92	2.62	-57.23
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC(OC)C1	REAL250004965035	0	41	0.0	-48.40	327.30	0.33	-48.07
CC1(S(=O)(=O)[N-]C(=O)[C@@]2(N)CC[C@H](O)C2)CCC1	REAL250004965036	0	37	-1.0	-54.47	301.17	-3.25	-57.72
CC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)CCC1	REAL250004965036	1	38	0.0	-53.36	304.33	-2.96	-56.32
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C[NH2+]2)CCC1	REAL250004965037	0	43	0.0	-40.22	327.00	2.64	-37.58
CC1(C(N)C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC1	REAL250004965038	0	36	-1.0	-52.87	295.51	0.01	-52.86
CC1(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)CCC1	REAL250004965039	0	36	0.0	-48.80	291.07	-0.87	-49.67
CC1(S(=O)(=O)[N-]C(=O)C23COC(CN2)C3)CCC1	REAL250004965039	1	35	-1.0	-50.17	288.18	-2.08	-52.25
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CCC1	REAL250004965040	0	37	0.0	-71.04	295.11	0.29	-70.75
CC1(S(=O)(=O)[N-]C(=O)C(N)CN2C=NC=N2)CCC1	REAL250004965041	0	35	-1.0	-50.21	304.15	0.68	-49.53
CC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CCC1	REAL250004965042	0	35	0.0	-68.91	283.93	1.32	-67.59
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965043	0	33	-1.0	-50.54	275.64	-3.98	-54.52
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC3=CNN=C32)CCC1	REAL250004965044	0	38	0.0	-67.47	309.83	-0.11	-67.58
CC1(S(=O)(=O)[N-]C(=O)C2CNCC3=CNN=C32)CCC1	REAL250004965044	1	37	-1.0	-59.17	306.82	-1.46	-60.63
CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3[NH3+])CCC1	REAL250004965045	0	41	0.0	-83.56	312.70	1.45	-82.11
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965046	0	33	-1.0	-50.54	275.64	-3.98	-54.52
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CCC1	REAL250004965047	0	37	0.0	-59.58	292.63	1.25	-58.33
CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CS2)CCC1	REAL250004965048	0	34	0.0	-46.78	295.52	0.54	-46.24
CC1(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)CCC1	REAL250004965049	0	38	0.0	-71.99	310.08	0.92	-71.07
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C2CC2)CCC1	REAL250004965050	0	41	0.0	-61.29	325.96	2.60	-58.69
CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)CCC1	REAL250004965051	0	41	0.0	-48.07	310.05	2.15	-45.92
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965052	0	41	0.0	-72.12	323.92	1.10	-71.02
CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)CCC1	REAL250004965053	0	34	0.0	-53.49	289.87	-0.42	-53.91
CC1(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)CCC1	REAL250004965053	1	33	-1.0	-52.88	286.41	-0.83	-53.71
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)CCC1	REAL250004965054	0	41	0.0	-41.89	316.47	2.48	-39.41
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965055	0	40	0.0	-50.16	307.09	1.81	-48.35
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[C@@H]([NH3+])CC2)CCC1	REAL250004965056	0	43	0.0	-76.54	323.89	1.40	-75.14
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC3(CC3)C[NH2+]2)CCC1	REAL250004965057	0	41	0.0	-39.88	325.92	2.81	-37.07
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965058	0	34	-1.0	-49.48	291.30	1.51	-47.97
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CC(F)(F)C2)CCC1	REAL250004965059	0	36	-1.0	-49.82	307.63	0.43	-49.39
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC(F)(F)C2)CCC1	REAL250004965059	1	37	0.0	-51.03	311.29	0.69	-50.34
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965060	0	37	-1.0	-50.72	304.95	-1.50	-52.22
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965060	1	38	0.0	-51.41	308.21	-1.26	-52.67
CC1(S(=O)(=O)[N-]C(=O)C(N)CC2CCOC2)CCC1	REAL250004965061	0	40	-1.0	-50.73	319.11	-0.80	-51.53
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CCOC2)CCC1	REAL250004965061	1	41	0.0	-49.08	323.29	-0.74	-49.82
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965062	0	40	0.0	-43.98	302.87	1.99	-41.99
CC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCSC2)CCC1	REAL250004965063	0	38	0.0	-43.71	307.48	0.87	-42.84
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965064	0	40	0.0	-64.32	313.32	1.87	-62.45
CC1(S(=O)(=O)[N-]C(=O)CSCC[NH3+])CCC1	REAL250004965065	0	34	0.0	-76.99	296.05	-0.13	-77.12
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CCC1	REAL250004965066	0	37	0.0	-41.94	294.42	1.07	-40.87
CC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CCC1	REAL250004965067	0	37	0.0	-42.22	298.62	0.86	-41.36
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)CCC1	REAL250004965068	0	37	0.0	-41.87	300.82	1.67	-40.20
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2(C)CCC2)C[NH2+]C1	REAL250004965069	0	38	0.0	-61.34	307.28	1.22	-60.12
CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]C2(C)C)CCC1	REAL250004965070	0	43	0.0	-62.62	327.95	2.26	-60.36
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)C[NH2+]1	REAL250004965071	0	40	0.0	-48.62	307.29	1.92	-46.70
CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)CCC1	REAL250004965072	0	34	0.0	-50.50	288.19	-0.49	-50.99
CC1CCC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)[NH2+]C1	REAL250004965073	0	40	0.0	-46.54	306.50	1.82	-44.72
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965074	0	36	0.0	-54.01	305.75	-0.53	-54.54
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965074	1	35	-1.0	-49.80	302.47	-0.85	-50.65
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965075	0	38	-1.0	-50.47	298.26	0.20	-50.27
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965075	1	39	0.0	-51.17	299.24	0.46	-50.71
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)CCC1	REAL250004965076	0	41	0.0	-42.58	321.72	2.42	-40.16
CC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)CCC1	REAL250004965077	0	37	0.0	-50.26	297.68	1.14	-49.12
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)[NH2+]C1	REAL250004965078	0	40	0.0	-46.54	306.38	1.84	-44.70
CC1(S(=O)(=O)[N-]C(=O)C2(N)CC(C(F)F)C2)CCC1	REAL250004965079	0	36	-1.0	-54.33	305.09	0.38	-53.95
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC(C(F)F)C2)CCC1	REAL250004965079	1	37	0.0	-52.12	306.76	0.62	-51.50
CC1(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])CCC1	REAL250004965080	0	37	0.0	-69.85	306.28	-1.31	-71.16
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)CCC1	REAL250004965081	0	38	0.0	-44.68	302.45	2.12	-42.56
CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC[NH2+]CC3)CC2)CCC1	REAL250004965082	0	42	0.0	-77.46	334.84	3.26	-74.20
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C[NH3+])CC2)CCC1	REAL250004965083	0	43	0.0	-84.76	331.49	1.69	-83.07
CC1(S(=O)(=O)[N-]C(=O)C2(N)CCCCCC2)CCC1	REAL250004965084	0	42	-1.0	-51.33	313.68	1.95	-49.38
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCCCC2)CCC1	REAL250004965084	1	43	0.0	-51.01	308.13	1.60	-49.41
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)CCC1	REAL250004965085	0	41	0.0	-47.04	309.51	2.35	-44.69
CC1(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)CCC1	REAL250004965086	0	33	-1.0	-57.60	287.93	-0.56	-58.16
CC1(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)CCC1	REAL250004965087	0	38	0.0	-71.37	310.17	0.95	-70.42
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965088	0	37	0.0	-69.89	301.96	0.48	-69.41
CC1(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)CCC1	REAL250004965089	0	40	0.0	-75.24	321.01	1.26	-73.98
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC[NH2+]CC1	REAL250004965090	0	42	0.0	-57.67	321.20	2.95	-54.72
CC1(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CCC1	REAL250004965091	0	37	0.0	-76.79	299.11	0.43	-76.36
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CCC1	REAL250004965092	0	37	0.0	-55.50	293.80	0.24	-55.26
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965093	0	35	-1.0	-46.70	299.49	-0.90	-47.60
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965093	1	36	0.0	-39.76	302.68	-0.57	-40.33
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)CCC1	REAL250004965094	0	41	0.0	-56.49	328.42	1.67	-54.82
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)[NH2+]1	REAL250004965095	0	40	0.0	-39.30	313.77	2.25	-37.05
CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)CCC1	REAL250004965096	0	41	0.0	-45.37	309.14	1.98	-43.39
CC1(S(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)CCC1	REAL250004965097	0	41	0.0	-70.93	316.14	2.57	-68.36
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CCCCO2)CCC1	REAL250004965098	0	40	-1.0	-51.88	320.82	-0.53	-52.41
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]3)CCC1	REAL250004965099	0	41	0.0	-64.53	315.65	2.18	-62.35
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965100	0	39	0.0	-66.05	309.45	0.84	-65.21
CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CCC1	REAL250004965101	0	37	0.0	-66.61	299.92	0.74	-65.87
CC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC3CC32)CCC1	REAL250004965102	0	40	-1.0	-54.88	313.71	1.39	-53.49
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)CCC1	REAL250004965102	1	41	0.0	-53.18	316.32	1.46	-51.72
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C[NH3+])C=C2)CCC1	REAL250004965103	0	40	0.0	-79.75	332.91	2.18	-77.57
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CCC1	REAL250004965104	0	40	0.0	-70.41	313.22	0.93	-69.48
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965105	0	36	-1.0	-54.72	296.92	-1.87	-56.59
CC(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CC[NH2+]C1	REAL250004965106	0	40	0.0	-68.20	311.11	1.73	-66.47
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)CCC1	REAL250004965107	0	40	0.0	-43.48	315.08	1.73	-41.75
CC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)CCC1	REAL250004965108	0	40	0.0	-42.52	315.18	1.80	-40.72
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)CCC1	REAL250004965109	0	38	0.0	-52.29	302.78	-0.93	-53.22
CC1(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)CCC1	REAL250004965110	0	34	-1.0	-50.94	282.00	0.02	-50.92
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CCC1	REAL250004965110	1	35	0.0	-52.93	285.43	0.29	-52.64
CC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2C[NH2+]CC3)CCC1	REAL250004965111	0	37	0.0	-71.83	306.74	1.03	-70.80
CC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2CNCC3)CCC1	REAL250004965111	1	36	-1.0	-58.46	303.76	-0.33	-58.79
CC1(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CCC1	REAL250004965112	0	33	0.0	-69.00	279.49	-0.66	-69.66
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965113	0	42	0.0	-70.73	318.54	1.30	-69.43
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CCC[NH2+]1	REAL250004965114	0	43	0.0	-60.02	324.57	2.57	-57.45
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CCCC2)CCC1	REAL250004965115	0	39	-1.0	-49.28	311.48	0.94	-48.34
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)CCC1	REAL250004965115	1	40	0.0	-46.50	308.93	1.22	-45.28
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965116	0	42	-1.0	-49.65	336.11	1.29	-48.36
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965116	1	43	0.0	-46.95	338.34	1.65	-45.30
CC(N)(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C(F)(F)F	REAL250004965117	0	32	-1.0	-47.00	282.40	-0.81	-47.81
CC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]CC2)CCC1	REAL250004965118	0	40	0.0	-50.09	311.12	1.71	-48.38
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)=N1	REAL250004965119	0	33	-1.0	-60.85	285.98	-0.75	-61.60
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)CCC1	REAL250004965120	0	41	0.0	-45.27	310.04	2.57	-42.70
CC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)CCC1	REAL250004965121	0	40	0.0	-65.86	313.33	0.80	-65.06
CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@@H]2CC[C@H](C3)[NH2+]2)CCC1	REAL250004965122	0	42	0.0	-73.66	320.47	2.95	-70.71
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965123	0	42	-1.0	-49.42	344.20	-0.24	-49.66
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965123	1	43	0.0	-48.14	345.33	0.06	-48.08
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965124	0	39	-1.0	-49.28	323.93	-1.00	-50.28
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965124	1	40	0.0	-48.30	325.06	-0.69	-48.99
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)CCC1	REAL250004965125	0	40	0.0	-42.47	315.02	1.78	-40.69
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)CCC1	REAL250004965126	0	38	0.0	-69.13	306.95	-1.32	-70.45
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965127	0	37	0.0	-54.40	307.75	1.78	-52.62
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)CCC1	REAL250004965128	0	40	0.0	-68.50	310.25	1.96	-66.54
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965129	0	41	-1.0	-48.55	321.31	1.23	-47.32
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965129	1	42	0.0	-43.59	319.33	1.26	-42.33
CC1(S(=O)(=O)[N-]C(=O)C2CNCC(F)(F)C2)CCC1	REAL250004965130	0	36	-1.0	-49.82	301.54	0.11	-49.71
CC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)CC[NH2+]2)CCC1	REAL250004965131	0	37	0.0	-44.42	304.51	1.60	-42.82
CC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)CCN2)CCC1	REAL250004965131	1	36	-1.0	-49.39	301.34	0.32	-49.07
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CCC1	REAL250004965132	0	40	0.0	-70.34	313.22	0.93	-69.41
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965133	0	41	0.0	-78.29	322.45	0.18	-78.11
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965134	0	36	-1.0	-51.80	306.59	-1.28	-53.08
CC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]CC2)CCC1	REAL250004965135	0	40	0.0	-64.75	314.36	2.01	-62.74
CC1(S(=O)(=O)[N-]C(=O)C2CCCC([NH3+])CC2)CCC1	REAL250004965136	0	43	0.0	-79.81	323.31	1.40	-78.41
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965137	0	39	-1.0	-55.59	320.51	1.55	-54.04
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)CCC1	REAL250004965138	0	36	0.0	-84.95	306.46	-0.33	-85.28
CC1(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)CCC1	REAL250004965139	0	32	-1.0	-56.08	284.50	-1.50	-57.58
CC1(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)CCC1	REAL250004965139	1	33	0.0	-85.30	287.96	-1.09	-86.39
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CCC1	REAL250004965140	0	37	0.0	-64.30	295.87	0.22	-64.08
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965141	0	43	0.0	-54.65	331.41	1.21	-53.44
CC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)CCC1	REAL250004965142	0	41	0.0	-58.82	314.22	2.82	-56.00
CC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])CCO2)CCC1	REAL250004965143	0	41	0.0	-73.37	319.22	0.42	-72.95
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@@H]2C[C@H]3[NH3+])CCC1	REAL250004965144	0	41	0.0	-43.69	304.98	1.58	-42.11
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)CCC1	REAL250004965145	0	41	0.0	-47.16	321.81	2.63	-44.53
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965146	0	36	-1.0	-50.12	303.44	-0.03	-50.15
CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CCC1	REAL250004965147	0	35	0.0	-70.14	290.13	0.43	-69.71
CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CCCNC2)CCC1	REAL250004965148	0	37	-1.0	-48.63	306.59	0.03	-48.60
CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)CCC1	REAL250004965148	1	38	0.0	-56.29	308.37	1.19	-55.10
CC1(S(=O)(=O)[N-]C(=O)CCCON)CCC1	REAL250004965149	0	33	-1.0	-53.12	282.76	-0.67	-53.79
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965150	0	41	0.0	-49.97	318.71	0.21	-49.76
CC1(S(=O)(=O)[N-]C(=O)CC2COC(C[NH3+])C2)CCC1	REAL250004965151	0	41	0.0	-74.99	326.18	-0.60	-75.59
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965152	0	42	0.0	-44.44	325.61	1.24	-43.20
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004965153	0	38	0.0	-50.15	299.12	0.49	-49.66
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)O1	REAL250004965153	1	37	-1.0	-49.71	295.84	-0.84	-50.55
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)CCC1	REAL250004965154	0	34	0.0	-71.49	292.21	-2.19	-73.68
CC1(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)CCC1	REAL250004965154	1	34	0.0	-87.89	292.11	-2.18	-90.07
CC1(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)CCC1	REAL250004965154	1	33	-1.0	-50.30	288.75	-2.59	-52.89
CC1(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)CCC1	REAL250004965155	0	40	0.0	-39.33	310.55	2.26	-37.07
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[NH2+]C[C@H]3C2)CCC1	REAL250004965156	0	41	0.0	-71.33	316.25	2.14	-69.19
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965157	0	33	-1.0	-47.57	281.38	-2.79	-50.36
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965158	0	39	0.0	-41.52	300.86	0.74	-40.78
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965159	0	39	0.0	-42.91	303.92	0.62	-42.29
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)CCC1	REAL250004965160	0	40	0.0	-39.38	310.74	2.26	-37.12
CC12CC(C(=O)[N-]S(=O)(=O)C3(C)CCC3)(C1)[NH2+]C2	REAL250004965161	0	38	0.0	-50.49	305.91	1.48	-49.01
CC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=NS2)CCC1	REAL250004965162	0	32	-1.0	-52.07	291.38	-1.02	-53.09
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965163	0	42	0.0	-43.09	325.78	1.40	-41.69
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)CCC1	REAL250004965164	0	40	0.0	-68.59	310.43	1.97	-66.62
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965165	0	33	-1.0	-55.46	276.67	0.22	-55.24
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C[NH2+]C2	REAL250004965166	0	38	0.0	-69.41	303.11	1.78	-67.63
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1=CC[NH2+]C1	REAL250004965167	0	41	0.0	-59.21	324.08	2.14	-57.07
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CCC[NH2+]C1	REAL250004965168	0	43	0.0	-43.88	315.41	2.97	-40.91
CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC[NH2+]3)CC2)CCC1	REAL250004965169	0	41	0.0	-63.49	321.17	3.12	-60.37
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])CCC1	REAL250004965170	0	38	0.0	-45.38	293.73	-1.38	-46.76
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CCC1	REAL250004965171	0	37	0.0	-55.71	294.05	0.27	-55.44
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CCC1)C1CC[NH2+]C1	REAL250004965172	0	43	0.0	-70.14	324.81	2.03	-68.11
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CC=CCC2)CCC1	REAL250004965173	0	40	-1.0	-50.47	317.80	1.43	-49.04
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC=CCC2)CCC1	REAL250004965173	1	41	0.0	-47.84	319.62	1.94	-45.90
CC1(S(=O)(=O)[N-]C(=O)C2(N)CCSCC2)CCC1	REAL250004965174	0	37	-1.0	-46.99	293.15	1.54	-45.45
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCSCC2)CCC1	REAL250004965174	1	38	0.0	-44.39	296.00	1.82	-42.57
CC1(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)CCC1	REAL250004965175	0	36	0.0	-76.61	296.14	-1.90	-78.51
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965176	0	36	-1.0	-49.92	311.82	0.29	-49.63
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2F)CCC1	REAL250004965177	0	33	-1.0	-62.38	288.41	1.51	-60.87
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]C3)CCC1	REAL250004965178	0	41	0.0	-52.92	316.03	2.12	-50.80
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(CN)S2)CCC1	REAL250004965179	0	32	-1.0	-53.46	293.76	-1.70	-55.16
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])S2)CCC1	REAL250004965179	1	33	0.0	-81.57	297.23	-1.29	-82.86
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965180	0	37	0.0	-71.96	308.02	-0.41	-72.37
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965180	1	36	-1.0	-52.16	306.53	-0.74	-52.90
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965181	0	45	0.0	-67.93	336.50	1.53	-66.40
CCOCC(N)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965182	0	36	-1.0	-49.86	302.71	-1.76	-51.62
CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CNC=N2)CCC1	REAL250004965183	0	36	-1.0	-58.22	307.07	-0.57	-58.79
CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CN=CN2)CCC1	REAL250004965183	1	36	-1.0	-52.99	305.29	-0.59	-53.58
CC1(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)CCC1	REAL250004965184	0	40	0.0	-56.46	308.62	1.60	-54.86
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965185	0	36	0.0	-72.08	295.36	-0.15	-72.23
CC1(S(=O)(=O)[N-]C(=O)C2=NOC(CC[NH3+])=C2)CCC1	REAL250004965186	0	36	0.0	-88.68	309.47	-0.32	-89.00
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965187	0	37	0.0	-50.04	294.46	0.76	-49.28
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2=CC=CN=C2)CCC1	REAL250004965188	0	39	0.0	-43.23	320.18	0.58	-42.65
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)CCC1	REAL250004965189	0	38	0.0	-59.82	300.71	0.59	-59.23
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)CCC1	REAL250004965190	0	38	0.0	-70.45	300.05	1.63	-68.82
CC1(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)CCC1	REAL250004965191	0	38	0.0	-69.80	305.74	-1.36	-71.16
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])CCO2)CCC1	REAL250004965192	0	41	0.0	-74.34	318.09	-0.90	-75.24
CC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)CCC1	REAL250004965193	0	41	0.0	-62.04	314.61	1.56	-60.48
CC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)CCC1	REAL250004965194	0	38	0.0	-71.93	298.76	1.99	-69.94
CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)CCC1	REAL250004965195	0	41	0.0	-57.78	315.60	2.22	-55.56
CC1(C(=O)[N-]S(=O)(=O)C2(C)CCC2)CC([NH3+])C1	REAL250004965196	0	37	0.0	-68.02	297.09	0.23	-67.79
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)CCC1	REAL250004965197	0	38	0.0	-71.07	306.83	1.11	-69.96
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CO[C@H]3C[NH2+]C[C@H]32)CCC1	REAL250004965198	0	39	0.0	-56.39	304.54	-0.41	-56.80
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)(C)O2)CCC1	REAL250004965199	0	41	0.0	-67.44	319.63	1.29	-66.15
CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2CNC3)CCC1	REAL250004965200	0	34	-1.0	-58.43	292.99	-0.62	-59.05
CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)CCC1	REAL250004965200	1	35	0.0	-72.67	296.48	0.89	-71.78
CC1(S(=O)(=O)[N-]C(=O)C2C3CCCC([NH3+])C32)CCC1	REAL250004965201	0	41	0.0	-59.64	308.18	1.61	-58.03
CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)CCC1	REAL250004965202	0	40	0.0	-56.14	309.84	1.61	-54.53
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)(C)CO2)CCC1	REAL250004965203	0	41	0.0	-62.62	321.06	1.19	-61.43
CC1(S(=O)(=O)[N-]C(=O)C2CNC(C)(C)CO2)CCC1	REAL250004965203	1	40	-1.0	-55.47	318.43	-0.02	-55.49
CC1(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)CCC1	REAL250004965204	0	40	0.0	-67.10	315.41	0.80	-66.30
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)CCC1	REAL250004965205	0	38	0.0	-57.55	297.15	1.66	-55.89
CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2C[NH2+]C3)CCC1	REAL250004965206	0	41	0.0	-38.26	300.99	2.82	-35.44
CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)CCC1	REAL250004965207	0	38	0.0	-57.63	304.15	1.72	-55.91
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965208	0	43	0.0	-57.13	331.48	2.24	-54.89
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)CCC1	REAL250004965209	0	37	0.0	-81.28	303.35	0.45	-80.83
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)CCC1	REAL250004965210	0	37	0.0	-71.79	304.71	0.50	-71.29
CC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CCC1	REAL250004965211	0	35	0.0	-79.27	289.05	0.45	-78.82
CC1(S(=O)(=O)[N-]C(=O)[C@@]23CC[C@@H](C[C@H]2[NH3+])C3)CCC1	REAL250004965212	0	41	0.0	-53.14	314.74	1.37	-51.77
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CCCOC2)CCC1	REAL250004965213	0	40	-1.0	-49.77	317.40	-0.60	-50.37
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCOC2)CCC1	REAL250004965213	1	41	0.0	-49.76	318.56	-0.31	-50.07
CC1(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CCC1	REAL250004965214	0	35	0.0	-59.92	284.05	1.13	-58.79
CC1(S(=O)(=O)[N-]C(=O)C2(N)CC(F)(F)C2)CCC1	REAL250004965215	0	33	-1.0	-45.66	285.90	-0.22	-45.88
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965216	0	37	-1.0	-49.74	297.80	-1.20	-50.94
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250004965216	1	38	0.0	-40.87	301.00	0.12	-40.75
CC1(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)CCC1	REAL250004965217	0	38	0.0	-42.76	296.49	1.77	-40.99
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965218	0	41	0.0	-45.22	318.37	0.23	-44.99
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2(C)CCC2)C1	REAL250004965219	0	41	0.0	-42.72	329.15	0.63	-42.09
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CC3CC3C2)CCC1	REAL250004965220	0	40	-1.0	-52.53	320.27	1.66	-50.87
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CC3C2)CCC1	REAL250004965220	1	41	0.0	-47.62	323.31	2.00	-45.62
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=C2)CCC1	REAL250004965221	0	37	0.0	-83.94	315.08	-0.52	-84.46
CC1CC(C(=O)[N-]S(=O)(=O)C2(C)CCC2)C[NH2+]1	REAL250004965222	0	37	0.0	-60.26	294.97	1.19	-59.07
COC(=O)[C@@H]1CCCC[C@@H]1S(=O)(=O)[N-]C(=O)C(C)N	REAL250004965223	0	38	-1.0	-56.72	305.96	-0.14	-56.86
COC(=O)[C@@H]1CCCC[C@@H]1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004965223	1	39	0.0	-51.68	309.61	0.11	-51.57
COC(=O)[C@@H]1CCCC[C@@H]1S(=O)(=O)[N-]C(=O)CON	REAL250004965224	0	36	-1.0	-58.68	298.79	0.43	-58.25
C[NH2+]CC(=O)[N-]S(=O)(=O)[C@H]1CCCC[C@H]1C(=O)OC	REAL250004965225	0	39	0.0	-48.51	310.23	1.48	-47.03
COC(=O)[C@@H]1CCCC[C@@H]1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004965226	0	38	-1.0	-56.73	305.99	-0.14	-56.87
COC(=O)[C@@H]1CCCC[C@@H]1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004965226	1	39	0.0	-51.27	309.62	0.11	-51.16
COC(=O)[C@@H]1CCCC[C@@H]1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004965227	0	38	-1.0	-53.32	306.26	-0.20	-53.52
COC(=O)[C@@H]1CCCC[C@@H]1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004965227	1	39	0.0	-51.19	309.19	0.19	-51.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)O1	REAL250004965228	0	38	-1.0	-50.40	324.14	-0.46	-50.86
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)O1	REAL250004965228	1	39	0.0	-47.35	327.08	-0.15	-47.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)O1	REAL250004965229	0	38	-1.0	-50.32	323.98	-0.47	-50.79
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)O1	REAL250004965229	1	39	0.0	-46.83	327.08	-0.15	-46.98
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965230	0	39	0.0	-44.89	327.53	0.23	-44.66
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)O1	REAL250004965231	0	37	0.0	-43.20	313.06	0.81	-42.39
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965232	0	39	0.0	-45.55	327.52	0.23	-45.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)O1	REAL250004965233	0	38	0.0	-73.39	324.12	0.30	-73.09
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)O1	REAL250004965234	0	38	0.0	-47.33	316.78	1.20	-46.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)O1	REAL250004965235	0	33	-1.0	-53.57	304.97	-0.42	-53.99
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)O1	REAL250004965236	0	35	0.0	-49.23	303.05	0.29	-48.94
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)O1	REAL250004965237	0	38	0.0	-46.59	318.00	0.90	-45.69
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965238	0	36	-1.0	-50.02	319.65	-0.41	-50.43
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965238	1	37	0.0	-48.54	322.74	-0.08	-48.62
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)O1	REAL250004965239	0	37	0.0	-59.13	308.74	0.39	-58.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)O1	REAL250004965240	0	38	0.0	-73.87	317.74	1.42	-72.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])O1	REAL250004965241	0	36	0.0	-70.22	305.60	-0.75	-70.97
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)O1	REAL250004965242	0	34	0.0	-52.12	299.94	-0.91	-53.03
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])O1	REAL250004965243	0	36	0.0	-45.31	303.98	-0.82	-46.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)O1	REAL250004965244	0	35	0.0	-80.02	307.73	-0.38	-80.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)O1	REAL250004965245	0	37	0.0	-48.62	314.57	0.08	-48.54
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)O1	REAL250004965246	0	36	-1.0	-48.71	329.63	-0.43	-49.14
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)O1	REAL250004965246	1	37	0.0	-53.87	330.76	-0.12	-53.99
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH2+]C)C2)O1	REAL250004965247	0	37	0.0	-62.40	317.79	0.78	-61.62
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)O1	REAL250004965248	0	34	0.0	-78.75	312.67	-1.03	-79.78
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)O1	REAL250004965248	1	33	-1.0	-54.17	309.21	-1.43	-55.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)O1	REAL250004965249	0	33	-1.0	-49.26	299.84	-0.93	-50.19
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC)O1	REAL250004965250	0	37	0.0	-71.64	318.13	-1.36	-73.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)O1	REAL250004965251	0	37	0.0	-62.94	319.08	-0.10	-63.04
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)O1	REAL250004965252	0	38	0.0	-84.09	328.83	0.35	-83.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)O1	REAL250004965253	0	37	0.0	-72.57	317.96	-0.20	-72.77
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])O1	REAL250004965254	0	37	0.0	-42.54	308.56	-0.17	-42.71
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])O1	REAL250004965255	0	34	0.0	-60.26	296.81	-0.76	-61.02
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)O1	REAL250004965256	0	35	0.0	-46.24	302.08	0.79	-45.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])O1	REAL250004965257	0	35	0.0	-47.78	299.68	-0.94	-48.72
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)O1	REAL250004965258	0	32	-1.0	-53.32	299.81	-4.94	-58.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)O1	REAL250004965258	1	33	0.0	-60.31	303.27	-4.55	-64.86
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)O1	REAL250004965259	0	35	0.0	-44.03	295.46	0.56	-43.47
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)O1	REAL250004965260	0	38	0.0	-41.25	307.51	1.83	-39.42
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)O1	REAL250004965261	0	38	0.0	-61.24	311.55	0.74	-60.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)O1	REAL250004965262	0	38	0.0	-47.03	318.38	1.39	-45.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)O1	REAL250004965263	0	34	0.0	-44.10	292.58	0.02	-44.08
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)O1	REAL250004965264	0	37	0.0	-67.68	311.50	0.60	-67.08
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)O1	REAL250004965265	0	33	-1.0	-55.57	303.70	0.73	-54.84
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)O1	REAL250004965266	0	33	-1.0	-56.21	303.58	0.74	-55.47
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])O1	REAL250004965267	0	33	0.0	-68.29	291.92	-1.40	-69.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)O1	REAL250004965268	0	37	0.0	-61.30	311.38	0.59	-60.71
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)O1	REAL250004965269	0	35	-1.0	-50.84	300.19	-1.13	-51.97
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)O1	REAL250004965269	1	36	0.0	-47.29	304.54	-0.47	-47.76
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)O1	REAL250004965270	0	38	-1.0	-50.33	323.98	-0.47	-50.80
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)O1	REAL250004965270	1	39	0.0	-48.78	326.12	0.11	-48.67
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])O1	REAL250004965271	0	36	0.0	-73.23	313.42	-0.61	-73.84
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)O1	REAL250004965272	0	33	-1.0	-51.59	300.60	-5.58	-57.17
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC)O1	REAL250004965273	0	32	-1.0	-46.73	287.30	-1.72	-48.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC)O1	REAL250004965273	1	33	0.0	-46.89	288.43	-1.41	-48.30
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)O1	REAL250004965274	0	33	-1.0	-52.29	298.99	1.07	-51.22
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)O1	REAL250004965275	0	38	-1.0	-47.35	317.93	-0.29	-47.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)O1	REAL250004965276	0	36	-1.0	-52.30	308.31	-0.52	-52.82
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)O1	REAL250004965276	1	37	0.0	-51.35	311.53	-0.29	-51.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])O1	REAL250004965277	0	39	0.0	-75.00	334.91	0.17	-74.83
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)O1	REAL250004965278	0	30	-1.0	-49.73	275.93	-1.62	-51.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C)O1	REAL250004965279	0	33	0.0	-57.82	292.16	-0.32	-58.14
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)O1	REAL250004965280	0	35	0.0	-41.38	302.00	0.74	-40.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)O1	REAL250004965281	0	36	-1.0	-52.00	310.78	-0.20	-52.20
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)O1	REAL250004965281	1	37	0.0	-48.65	313.00	0.15	-48.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])O1	REAL250004965282	0	33	0.0	-46.24	287.57	-1.33	-47.57
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965283	0	38	-1.0	-48.01	324.43	-0.30	-48.31
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965283	1	39	0.0	-47.38	325.38	-0.05	-47.43
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)O1	REAL250004965284	0	34	0.0	-60.10	293.63	-0.19	-60.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])O1	REAL250004965285	0	34	0.0	-67.96	307.83	-4.33	-72.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)O1	REAL250004965285	1	33	-1.0	-47.61	304.53	-4.74	-52.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)O1	REAL250004965286	0	37	0.0	-44.13	323.96	1.54	-42.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)O1	REAL250004965287	0	37	0.0	-54.33	323.83	1.25	-53.08
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)O1	REAL250004965288	0	36	0.0	-42.22	309.46	0.50	-41.72
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)O1	REAL250004965289	0	39	0.0	-54.46	331.01	1.06	-53.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)O1	REAL250004965290	0	34	0.0	-42.08	302.28	0.70	-41.38
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)O1	REAL250004965291	0	37	0.0	-42.94	311.49	0.86	-42.08
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)O1	REAL250004965292	0	33	0.0	-44.45	287.49	-0.35	-44.80
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)O1	REAL250004965293	0	35	-1.0	-47.55	302.54	-1.10	-48.65
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)O1	REAL250004965293	1	36	0.0	-48.12	303.64	-0.80	-48.92
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)O1	REAL250004965294	0	34	0.0	-44.93	293.76	-0.03	-44.96
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)O1	REAL250004965295	0	37	0.0	-42.78	311.51	0.86	-41.92
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)O1	REAL250004965296	0	35	-1.0	-47.44	302.15	-1.10	-48.54
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)O1	REAL250004965296	1	36	0.0	-47.57	303.21	-0.82	-48.39
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC)O1	REAL250004965297	0	38	-1.0	-46.92	321.48	-0.13	-47.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC)O1	REAL250004965297	1	39	0.0	-47.44	322.55	0.16	-47.28
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)O1	REAL250004965298	0	35	0.0	-71.91	305.21	0.62	-71.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)O1	REAL250004965299	0	37	0.0	-42.72	312.66	0.87	-41.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)O1	REAL250004965300	0	35	0.0	-64.73	303.57	-0.59	-65.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)O1	REAL250004965300	1	34	-1.0	-52.26	300.39	-1.95	-54.21
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965301	0	33	0.0	-44.18	292.29	-0.01	-44.19
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)O1	REAL250004965302	0	34	0.0	-67.92	296.73	-0.98	-68.90
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965303	0	35	-1.0	-50.20	306.84	-0.98	-51.18
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965303	1	36	0.0	-47.35	309.93	-0.65	-48.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSCN2)O1	REAL250004965304	0	31	-1.0	-45.01	291.08	-1.56	-46.57
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)O1	REAL250004965304	1	32	0.0	-42.47	294.57	-0.13	-42.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CCOC)O1	REAL250004965305	0	36	-1.0	-51.05	319.02	-2.68	-53.73
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCOC)O1	REAL250004965305	1	37	0.0	-50.12	322.11	-2.35	-52.47
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)O1	REAL250004965306	0	33	0.0	-44.57	287.49	-0.36	-44.93
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965307	0	38	-1.0	-46.92	330.29	-0.16	-47.08
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965307	1	39	0.0	-47.38	331.43	0.14	-47.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])O1	REAL250004965308	0	33	0.0	-63.89	287.81	-1.51	-65.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)O1	REAL250004965309	0	37	0.0	-58.68	312.04	0.32	-58.36
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])O1	REAL250004965310	0	33	0.0	-45.59	287.57	-1.33	-46.92
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])O1	REAL250004965311	0	33	0.0	-46.24	287.57	-1.33	-47.57
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)O1	REAL250004965312	0	39	0.0	-45.26	322.68	-0.02	-45.28
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)O1	REAL250004965313	0	32	-1.0	-53.14	298.57	-0.19	-53.33
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)O1	REAL250004965314	0	33	-1.0	-48.48	292.21	-1.15	-49.63
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)O1	REAL250004965314	1	34	0.0	-50.81	294.12	-0.83	-51.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCN2)O1	REAL250004965315	0	34	-1.0	-48.70	300.37	-2.88	-51.58
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)O1	REAL250004965315	1	35	0.0	-42.60	302.65	-1.53	-44.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)O1	REAL250004965316	0	37	0.0	-46.44	311.93	0.59	-45.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)O1	REAL250004965317	0	34	-1.0	-48.37	299.66	-2.92	-51.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)O1	REAL250004965317	1	35	0.0	-42.50	302.64	-1.53	-44.03
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])O1	REAL250004965318	0	34	0.0	-64.25	304.22	-1.72	-65.97
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])O1	REAL250004965319	0	39	0.0	-64.94	326.02	-0.43	-65.37
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])O1	REAL250004965320	0	36	0.0	-66.39	309.89	-0.67	-67.06
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])O1	REAL250004965321	0	36	0.0	-44.44	302.78	-0.72	-45.16
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)O1	REAL250004965322	0	34	0.0	-81.05	312.36	-1.02	-82.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)O1	REAL250004965322	1	33	-1.0	-55.54	308.90	-1.42	-56.96
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)O1	REAL250004965323	0	38	0.0	-46.68	318.13	0.78	-45.90
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)O1	REAL250004965324	0	34	0.0	-58.26	298.73	-0.15	-58.41
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC)O1	REAL250004965325	0	32	-1.0	-46.79	287.30	-1.72	-48.51
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC)O1	REAL250004965325	1	33	0.0	-47.34	288.43	-1.41	-48.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)O1	REAL250004965326	0	37	0.0	-44.29	313.33	0.42	-43.87
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)COC)O1	REAL250004965327	0	33	-1.0	-48.04	299.76	-3.42	-51.46
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)O1	REAL250004965328	0	38	0.0	-62.10	323.44	0.97	-61.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)O1	REAL250004965329	0	32	-1.0	-45.84	298.75	-1.29	-47.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])O1	REAL250004965330	0	39	0.0	-71.27	316.86	-0.18	-71.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)O1	REAL250004965331	0	38	0.0	-67.63	322.56	1.25	-66.38
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)O1	REAL250004965332	0	34	0.0	-57.23	295.17	-0.46	-57.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)O1	REAL250004965333	0	34	0.0	-63.77	302.85	-1.98	-65.75
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965334	0	32	0.0	-46.10	298.04	0.48	-45.62
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965334	1	31	-1.0	-50.12	295.05	-0.90	-51.02
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)O1	REAL250004965335	0	33	-1.0	-48.56	303.88	-0.33	-48.89
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)O1	REAL250004965336	0	33	-1.0	-59.98	307.08	-0.85	-60.83
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)O1	REAL250004965337	0	39	0.0	-43.44	331.57	1.42	-42.02
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCC2)O1	REAL250004965338	0	37	0.0	-47.88	310.04	0.86	-47.02
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965339	0	36	0.0	-42.81	309.17	0.48	-42.33
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965340	0	39	0.0	-42.50	330.67	1.24	-41.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)O1	REAL250004965341	0	37	0.0	-40.70	319.16	1.20	-39.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)O1	REAL250004965342	0	37	0.0	-66.54	312.93	0.63	-65.91
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)O1	REAL250004965343	0	35	0.0	-64.75	303.56	-0.59	-65.34
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)O1	REAL250004965343	1	34	-1.0	-52.22	300.39	-1.95	-54.17
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)O1	REAL250004965344	0	32	-1.0	-58.11	299.61	-0.30	-58.41
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)O1	REAL250004965345	0	37	0.0	-47.00	312.39	-0.22	-47.22
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)O1	REAL250004965346	0	36	-1.0	-50.04	318.41	-0.23	-50.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)O1	REAL250004965346	1	37	0.0	-47.21	319.87	0.14	-47.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)O1	REAL250004965347	0	31	-1.0	-56.16	294.33	-2.15	-58.31
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)O1	REAL250004965348	0	35	0.0	-63.97	303.58	-0.59	-64.56
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)O1	REAL250004965348	1	34	-1.0	-52.30	300.39	-1.95	-54.25
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)O1	REAL250004965349	0	36	-1.0	-47.61	313.59	-0.44	-48.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)O1	REAL250004965349	1	37	0.0	-48.15	316.31	-0.08	-48.23
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C)O1	REAL250004965350	0	36	0.0	-58.79	309.55	0.37	-58.42
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C)O1	REAL250004965351	0	36	0.0	-45.85	303.74	0.34	-45.51
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)O1	REAL250004965352	0	34	0.0	-67.35	296.16	-1.01	-68.36
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])O1	REAL250004965353	0	36	0.0	-65.05	304.10	-0.89	-65.94
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)O1	REAL250004965354	0	32	-1.0	-59.67	299.47	-1.15	-60.82
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH2+]C)O1	REAL250004965355	0	39	0.0	-68.12	335.16	1.27	-66.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)O1	REAL250004965356	0	31	-1.0	-44.31	289.95	-1.53	-45.84
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)O1	REAL250004965356	1	32	0.0	-43.21	294.36	-0.14	-43.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)O1	REAL250004965357	0	37	0.0	-45.21	314.11	0.55	-44.66
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)O1	REAL250004965358	0	33	-1.0	-51.57	300.60	-5.58	-57.15
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])O1	REAL250004965359	0	35	0.0	-42.84	299.61	-2.75	-45.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC)O1	REAL250004965360	0	37	0.0	-44.09	320.47	-2.21	-46.30
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)O1	REAL250004965361	0	38	0.0	-60.66	320.25	1.34	-59.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)O1	REAL250004965362	0	33	-1.0	-47.72	298.17	-1.00	-48.72
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)O1	REAL250004965362	1	34	0.0	-48.03	299.12	-0.53	-48.56
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])O1	REAL250004965363	0	36	0.0	-70.19	309.09	-0.88	-71.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)O1	REAL250004965364	0	33	0.0	-44.52	287.49	-0.35	-44.87
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)O1	REAL250004965365	0	34	0.0	-49.24	298.22	0.57	-48.67
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965366	0	38	-1.0	-46.97	330.29	-0.16	-47.13
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965366	1	39	0.0	-47.83	331.43	0.14	-47.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)O1	REAL250004965367	0	32	-1.0	-51.28	298.95	-0.17	-51.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)O1	REAL250004965368	0	36	-1.0	-50.46	308.58	-0.07	-50.53
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)O1	REAL250004965369	0	37	0.0	-70.00	313.97	-0.35	-70.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)O1	REAL250004965370	0	32	0.0	-66.60	287.64	-0.29	-66.89
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)O1	REAL250004965371	0	35	0.0	-65.39	302.82	0.65	-64.74
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965372	0	33	-1.0	-49.73	299.61	-1.22	-50.95
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965372	1	34	0.0	-44.61	302.75	-0.89	-45.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)O1	REAL250004965373	0	33	-1.0	-49.04	294.54	-4.66	-53.70
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)O1	REAL250004965374	0	33	-1.0	-49.04	294.54	-4.66	-53.70
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)O1	REAL250004965375	0	37	0.0	-61.99	311.38	0.59	-61.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)O1	REAL250004965376	0	34	0.0	-55.82	308.76	-1.08	-56.90
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)O1	REAL250004965376	1	33	-1.0	-51.18	305.30	-1.49	-52.67
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])O1	REAL250004965377	0	34	0.0	-76.00	314.95	-0.82	-76.82
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)O1	REAL250004965378	0	37	0.0	-44.26	313.33	0.42	-43.84
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)O1	REAL250004965379	0	37	0.0	-43.89	317.50	0.21	-43.68
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)O1	REAL250004965380	0	34	0.0	-53.45	307.13	-1.14	-54.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)O1	REAL250004965381	0	38	-1.0	-48.42	316.94	-0.51	-48.93
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)O1	REAL250004965381	1	39	0.0	-47.62	318.10	-0.22	-47.84
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])O1	REAL250004965382	0	37	0.0	-68.77	325.17	-2.01	-70.78
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)O1	REAL250004965383	0	38	0.0	-45.77	321.38	1.43	-44.34
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)O1	REAL250004965384	0	33	-1.0	-55.51	306.84	-1.25	-56.76
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])O1	REAL250004965385	0	37	0.0	-67.96	320.85	-0.20	-68.16
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)O1	REAL250004965386	0	37	0.0	-72.04	317.56	-0.28	-72.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)O1	REAL250004965387	0	37	0.0	-53.37	312.74	-0.45	-53.82
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC([NH3+])CC)O1	REAL250004965388	0	39	0.0	-65.23	328.34	0.15	-65.08
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)O1	REAL250004965389	0	37	0.0	-65.22	318.82	0.05	-65.17
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965390	0	36	0.0	-55.52	313.84	0.53	-54.99
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC)O1	REAL250004965391	0	36	-1.0	-52.75	315.82	-2.57	-55.32
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)O1	REAL250004965392	0	34	-1.0	-48.60	300.94	-0.66	-49.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)O1	REAL250004965392	1	35	0.0	-49.64	304.26	-0.39	-50.03
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])O1	REAL250004965393	0	33	0.0	-68.71	298.39	-1.36	-70.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)O1	REAL250004965394	0	33	-1.0	-59.61	304.88	-1.42	-61.03
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965395	0	37	0.0	-55.14	326.64	1.09	-54.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)O1	REAL250004965396	0	30	-1.0	-52.29	279.41	-1.08	-53.37
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)O1	REAL250004965397	0	32	-1.0	-54.56	303.39	-2.19	-56.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)O1	REAL250004965397	1	33	0.0	-85.18	306.86	-1.79	-86.97
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])O1	REAL250004965398	0	37	0.0	-63.56	314.66	-0.44	-64.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)O1	REAL250004965399	0	35	0.0	-69.41	309.06	-0.29	-69.70
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)O1	REAL250004965400	0	30	-1.0	-52.16	279.41	-1.08	-53.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCON)O1	REAL250004965401	0	33	-1.0	-50.99	301.65	-1.36	-52.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)O1	REAL250004965402	0	34	0.0	-70.47	311.11	-2.91	-73.38
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)O1	REAL250004965402	1	34	0.0	-87.47	311.01	-2.89	-90.36
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)O1	REAL250004965402	1	33	-1.0	-48.20	307.64	-3.31	-51.51
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)COC)O1	REAL250004965403	0	33	-1.0	-48.04	299.76	-3.42	-51.46
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)O1	REAL250004965404	0	39	0.0	-43.84	319.76	0.09	-43.75
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)O1	REAL250004965405	0	39	0.0	-44.53	322.68	-0.03	-44.56
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)O1	REAL250004965406	0	38	0.0	-47.23	325.02	0.71	-46.52
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)O1	REAL250004965407	0	33	-1.0	-52.65	295.57	-0.34	-52.99
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)O1	REAL250004965408	0	38	0.0	-67.52	322.01	1.13	-66.39
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC)O1	REAL250004965409	0	36	0.0	-44.74	306.03	-0.53	-45.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC)O1	REAL250004965410	0	36	0.0	-45.36	306.02	-0.53	-45.89
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])O1	REAL250004965411	0	37	0.0	-56.51	312.92	-0.40	-56.91
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)O1	REAL250004965412	0	29	-1.0	-43.74	273.15	-2.40	-46.14
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965413	0	36	-1.0	-48.17	321.61	-2.45	-50.62
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965414	0	35	-1.0	-50.12	306.84	-0.97	-51.09
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)O1	REAL250004965414	1	36	0.0	-47.90	309.93	-0.64	-48.54
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])O1	REAL250004965415	0	36	0.0	-69.16	310.01	-0.75	-69.91
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)O1	REAL250004965416	0	37	0.0	-46.33	312.97	0.04	-46.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])O1	REAL250004965417	0	31	0.0	-65.16	280.77	-1.44	-66.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)O1	REAL250004965418	0	38	0.0	-60.57	319.43	-0.07	-60.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)O1	REAL250004965419	0	38	0.0	-69.52	318.72	0.97	-68.55
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)O1	REAL250004965420	0	38	0.0	-71.01	317.64	1.28	-69.73
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)O1	REAL250004965421	0	37	0.0	-68.89	315.99	-0.46	-69.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)O1	REAL250004965422	0	38	0.0	-71.67	325.78	0.46	-71.21
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)O1	REAL250004965423	0	38	0.0	-50.98	318.76	0.93	-50.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)O1	REAL250004965424	0	38	0.0	-58.12	323.36	1.01	-57.11
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)O1	REAL250004965425	0	35	0.0	-77.81	307.78	-0.26	-78.07
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)O1	REAL250004965426	0	35	0.0	-60.81	303.01	0.44	-60.37
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)O1	REAL250004965427	0	38	0.0	-43.49	315.50	1.09	-42.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)O1	REAL250004965428	0	37	0.0	-59.31	313.96	0.50	-58.81
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=C1	REAL250004965429	0	42	0.0	-67.98	345.76	2.30	-65.68
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250004965430	0	40	0.0	-48.69	340.21	2.17	-46.52
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=C1	REAL250004965431	0	42	0.0	-60.95	344.10	2.18	-58.77
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250004965432	0	40	0.0	-57.28	336.98	2.27	-55.01
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250004965433	0	40	0.0	-41.56	333.49	3.14	-38.42
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004965434	0	39	0.0	-66.11	332.08	1.68	-64.43
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)N)C=C1	REAL250004965435	0	35	-1.0	-48.56	306.84	0.54	-48.02
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004965435	1	36	0.0	-45.78	309.76	0.94	-44.84
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(N)C(C)C)C=C1	REAL250004965436	0	41	-1.0	-48.83	341.62	2.29	-46.54
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=C1	REAL250004965436	1	42	0.0	-44.69	344.71	2.62	-42.07
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250004965437	0	42	0.0	-71.49	353.58	2.48	-69.01
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965438	0	38	-1.0	-48.93	325.51	1.35	-47.58
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965438	1	39	0.0	-44.45	328.60	1.68	-42.77
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CON)C=C1	REAL250004965439	0	33	-1.0	-50.29	299.37	1.17	-49.12
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965440	0	36	0.0	-43.09	310.77	2.21	-40.88
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1	REAL250004965441	0	36	-1.0	-48.94	316.08	1.47	-47.47
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965442	0	39	0.0	-55.47	332.33	2.77	-52.70
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004965443	0	39	0.0	-42.94	327.74	1.71	-41.23
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250004965444	0	40	0.0	-54.83	332.83	2.90	-51.93
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=C1	REAL250004965445	0	42	0.0	-39.62	349.62	3.58	-36.04
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250004965446	0	40	0.0	-39.54	342.44	3.77	-35.77
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1	REAL250004965447	0	35	-1.0	-48.44	306.55	0.62	-47.82
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004965447	1	36	0.0	-45.75	309.75	0.94	-44.81
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965448	0	39	0.0	-42.04	327.65	2.74	-39.30
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C=C1	REAL250004965449	0	41	-1.0	-48.89	341.65	2.28	-46.61
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=C1	REAL250004965449	1	42	0.0	-45.13	343.81	2.29	-42.84
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250004965450	0	40	0.0	-41.77	332.74	3.10	-38.67
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1	REAL250004965451	0	35	-1.0	-48.56	306.84	0.55	-48.01
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004965451	1	36	0.0	-46.02	310.15	0.87	-45.15
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C=C1	REAL250004965452	0	41	-1.0	-45.51	343.58	2.32	-43.19
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=C1	REAL250004965452	1	42	0.0	-44.67	344.68	2.61	-42.06
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965453	0	39	0.0	-41.56	332.45	3.06	-38.50
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004965454	0	40	0.0	-66.01	336.95	2.10	-63.91
CCCC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965455	0	41	-1.0	-45.56	348.96	2.14	-43.42
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965455	1	42	0.0	-44.89	350.10	2.44	-42.45
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965456	0	39	0.0	-42.05	327.66	2.73	-39.32
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004965457	0	39	0.0	-61.31	327.98	1.58	-59.73
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004965458	0	39	0.0	-42.94	327.74	1.71	-41.23
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004965459	0	39	0.0	-42.87	327.72	1.71	-41.16
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2(N)CCC2)C=C1	REAL250004965460	0	39	-1.0	-47.60	332.37	1.94	-45.66
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250004965460	1	40	0.0	-50.58	334.32	2.22	-48.36
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=C1	REAL250004965461	0	42	0.0	-64.74	350.05	2.42	-62.32
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1	REAL250004965462	0	42	0.0	-59.55	342.65	1.97	-57.58
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965463	0	38	-1.0	-45.49	327.46	1.37	-44.12
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965463	1	39	0.0	-44.44	328.59	1.68	-42.76
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250004965464	0	40	0.0	-54.69	335.34	2.61	-52.08
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965465	0	38	0.0	-43.52	338.20	3.56	-39.96
C#CCNCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965465	1	37	-1.0	-48.99	335.22	2.19	-46.80
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965466	0	42	0.0	-40.23	349.34	3.58	-36.65
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965467	0	42	0.0	-56.24	349.72	3.45	-52.79
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965468	0	42	0.0	-41.61	346.51	3.43	-38.18
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250004965469	0	40	0.0	-66.01	336.96	2.10	-63.91
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1	REAL250004965470	0	42	0.0	-62.41	344.27	2.21	-60.20
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(N)C2CC2)C=C1	REAL250004965471	0	39	-1.0	-49.55	332.97	2.29	-47.26
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250004965471	1	40	0.0	-44.81	339.29	2.57	-42.24
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=C1	REAL250004965472	0	42	0.0	-67.77	349.25	2.20	-65.57
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965473	0	39	0.0	-42.03	327.66	2.74	-39.29
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=C(C)C=C2)CC1	REAL250004965474	0	40	0.0	-49.03	338.92	3.48	-45.55
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004965475	0	38	0.0	-65.94	327.79	2.83	-63.11
C=CCC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965476	0	39	-1.0	-48.51	339.77	1.86	-46.65
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965476	1	40	0.0	-42.19	342.91	2.20	-39.99
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965477	0	42	0.0	-53.09	354.01	3.62	-49.47
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@H](C)ON)C=C1	REAL250004965478	0	36	-1.0	-50.34	320.27	1.87	-48.47
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=C1	REAL250004965479	0	36	-1.0	-50.34	320.27	1.87	-48.47
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965480	0	42	0.0	-41.94	346.19	2.52	-39.42
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965481	0	42	0.0	-41.91	346.19	2.52	-39.39
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=C1	REAL250004965482	0	35	-1.0	-44.44	312.78	0.68	-43.76
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965483	0	41	-1.0	-45.57	348.96	2.14	-43.43
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(C)C=C1	REAL250004965483	1	42	0.0	-44.88	350.09	2.44	-42.44
CC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004965484	0	37	0.0	-63.13	320.93	1.65	-61.48
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965485	0	39	0.0	-58.02	318.69	-0.47	-58.49
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965486	0	32	-1.0	-49.71	280.75	-2.06	-51.77
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965486	1	33	0.0	-49.13	283.03	-1.52	-50.65
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965487	0	32	-1.0	-50.00	281.11	-2.06	-52.06
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965487	1	33	0.0	-46.61	283.68	-1.76	-48.37
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965488	0	33	0.0	-44.58	284.12	-1.37	-45.95
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965489	0	31	0.0	-42.36	269.40	-0.74	-43.10
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965490	0	33	0.0	-45.11	284.12	-1.37	-46.48
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)CC12	REAL250004965491	0	35	0.0	-79.51	293.98	-0.92	-80.43
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965492	0	34	0.0	-40.93	286.05	0.01	-40.92
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)[C@H]2C[C@H]21	REAL250004965493	0	32	0.0	-73.23	280.72	-1.30	-74.53
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC2CCC1CC2	REAL250004965494	0	37	-1.0	-53.75	298.45	-0.76	-54.51
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC2CCC1CC2	REAL250004965494	1	38	0.0	-50.76	301.09	-0.41	-51.17
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC1	REAL250004965495	0	34	0.0	-48.65	283.03	-0.18	-48.83
NC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1F	REAL250004965496	0	30	-1.0	-53.28	284.92	-1.03	-54.31
O=C([N-]S(=O)(=O)C1=CC=CO1)C12CCC1CC[NH2+]2	REAL250004965497	0	32	0.0	-47.36	273.38	-0.40	-47.76
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C(N)=N1	REAL250004965498	0	27	-1.0	-52.87	261.58	-2.02	-54.89
O=C([N-]S(=O)(=O)C1=CC=CO1)C12CC(C1)C[NH2+]2	REAL250004965499	0	29	0.0	-49.06	259.65	-1.32	-50.38
O=C([N-]S(=O)(=O)C1=CC=CO1)C12CCC(C[NH2+]1)C2	REAL250004965500	0	32	0.0	-46.54	274.61	-0.70	-47.24
O=C([N-]S(=O)(=O)C1=CC=CO1)C12CC1C[NH2+]CCC2	REAL250004965501	0	35	0.0	-67.47	291.53	0.21	-67.26
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965502	0	38	0.0	-74.11	317.96	-0.07	-74.18
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965503	0	30	-1.0	-46.24	278.21	-1.99	-48.23
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965503	1	31	0.0	-47.99	279.34	-1.69	-49.68
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965504	0	36	0.0	-44.67	305.62	-0.59	-45.26
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)S1	REAL250004965505	0	28	0.0	-82.19	277.65	-1.63	-83.82
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965506	0	36	0.0	-45.16	305.62	-0.59	-45.75
N#CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC[NH2+]CC1	REAL250004965507	0	35	0.0	-65.50	303.42	-0.16	-65.66
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965508	0	34	0.0	-60.67	292.21	-0.04	-60.71
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965509	0	32	0.0	-42.76	285.73	-0.24	-43.00
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965510	0	38	0.0	-67.23	290.61	0.02	-67.21
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965511	0	31	0.0	-55.08	269.09	-1.07	-56.15
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CCC[NH2+]CC1	REAL250004965512	0	32	0.0	-73.03	274.31	-0.18	-73.21
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965513	0	36	0.0	-69.21	292.57	-1.56	-70.77
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965514	0	37	0.0	-46.36	291.17	-0.99	-47.35
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965515	0	34	0.0	-60.82	285.18	-0.84	-61.66
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965516	0	33	-1.0	-48.85	300.71	0.61	-48.24
COCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]C1	REAL250004965517	0	35	0.0	-56.86	299.54	-1.76	-58.62
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965518	0	33	-1.0	-54.75	305.79	-1.27	-56.02
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965518	1	34	0.0	-58.83	308.88	-0.95	-59.78
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965519	0	29	0.0	-79.39	264.34	-1.98	-81.37
CN1CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)NCC1=O	REAL250004965520	0	31	-1.0	-46.10	282.38	-4.15	-50.25
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965521	0	31	0.0	-48.20	271.17	-1.53	-49.73
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C(C)[NH3+]	REAL250004965522	0	36	0.0	-45.37	289.52	-0.47	-45.84
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965523	0	39	0.0	-66.22	304.66	-0.68	-66.90
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965524	0	30	-1.0	-48.07	286.25	-2.04	-50.11
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965524	1	31	0.0	-53.73	287.38	-1.73	-55.46
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965525	0	34	0.0	-69.43	284.99	-1.34	-70.77
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC12CCC[NH2+]C2	REAL250004965526	0	35	0.0	-70.71	297.99	0.25	-70.46
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC[NH2+]1	REAL250004965527	0	34	0.0	-46.54	283.42	-0.30	-46.84
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965528	0	31	0.0	-61.89	274.39	-0.82	-62.71
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CO1	REAL250004965529	0	28	0.0	-78.04	269.27	-2.63	-80.67
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CO1	REAL250004965529	1	27	-1.0	-53.45	265.81	-3.04	-56.49
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965530	0	27	-1.0	-48.83	256.44	-2.53	-51.36
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965531	0	34	0.0	-76.82	314.72	-0.84	-77.66
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965532	0	31	0.0	-71.09	274.75	-2.97	-74.06
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965533	0	31	0.0	-47.18	271.84	-1.75	-48.93
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)(C1)C2	REAL250004965534	0	32	0.0	-83.65	285.43	-1.26	-84.91
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC2(CCC2)C1	REAL250004965535	0	34	-1.0	-48.46	297.61	-0.89	-49.35
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC2(CCC2)C1	REAL250004965535	1	35	0.0	-48.16	297.05	-0.57	-48.73
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965536	0	33	0.0	-82.40	296.87	0.37	-82.03
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965537	0	39	0.0	-51.16	309.35	-0.57	-51.73
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965538	0	34	0.0	-58.81	285.83	-0.28	-59.09
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004965539	0	38	0.0	-73.70	320.03	1.15	-72.55
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965540	0	31	0.0	-72.22	274.56	-1.81	-74.03
O=C([N-]S(=O)(=O)C1=CC=CO1)C(F)C1CC[NH2+]C1	REAL250004965541	0	31	0.0	-54.36	273.07	-1.05	-55.41
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965542	0	32	0.0	-53.00	276.93	-3.79	-56.79
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965543	0	33	-1.0	-47.78	298.49	-3.31	-51.09
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965544	0	31	0.0	-42.14	265.14	-1.77	-43.91
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965545	0	34	0.0	-70.19	288.72	-1.36	-71.55
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965546	0	34	0.0	-50.22	277.85	-1.30	-51.52
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965547	0	34	0.0	-60.49	282.19	-1.55	-62.04
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965548	0	37	0.0	-43.98	294.44	-0.50	-44.48
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965549	0	34	0.0	-70.68	289.84	-1.28	-71.96
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]1	REAL250004965550	0	34	0.0	-64.69	289.11	-0.30	-64.99
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=NC2=C1CCN2	REAL250004965551	0	30	-1.0	-51.49	278.50	-0.40	-51.89
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2C=CC1[NH2+]C2	REAL250004965552	0	33	0.0	-61.39	279.57	-0.23	-61.62
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCC(C2CC2)[NH2+]1	REAL250004965553	0	35	0.0	-41.70	301.59	0.60	-41.10
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CO1)N1C=C(N)C=N1	REAL250004965554	0	33	-1.0	-52.09	301.91	-1.82	-53.91
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CO1)N1C=CC(N)=N1	REAL250004965555	0	33	-1.0	-48.97	300.75	-0.90	-49.87
O=C([N-]S(=O)(=O)C1=CC=CO1)C1[NH2+]CC12CCCC2	REAL250004965556	0	35	0.0	-50.26	294.31	-0.42	-50.68
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965557	0	35	0.0	-51.78	301.06	-1.99	-53.77
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965558	0	32	0.0	-64.16	275.86	-2.28	-66.44
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004965559	0	29	0.0	-45.88	258.68	-0.83	-46.71
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965560	0	35	0.0	-73.13	302.94	0.34	-72.79
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004965561	0	33	0.0	-58.52	283.40	-2.50	-61.02
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCOC1	REAL250004965562	0	35	0.0	-55.94	286.66	-2.24	-58.18
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965563	0	29	0.0	-47.48	256.28	-2.54	-50.02
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965564	0	27	-1.0	-44.92	273.36	-2.22	-47.14
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)OC(C[NH3+])=C1	REAL250004965565	0	31	0.0	-81.12	286.85	-1.94	-83.06
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)OC(CN)=C1	REAL250004965565	1	30	-1.0	-53.49	283.39	-2.35	-55.84
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965566	0	31	0.0	-49.03	281.12	-2.51	-51.54
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965567	0	34	0.0	-55.27	302.12	0.48	-54.79
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965568	0	35	0.0	-60.27	299.56	0.30	-59.97
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=CO1	REAL250004965569	0	26	-1.0	-52.69	256.41	-6.55	-59.24
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=CO1	REAL250004965569	1	27	0.0	-59.81	259.89	-6.14	-65.95
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1(F)F	REAL250004965570	0	28	0.0	-61.34	264.87	-2.25	-63.59
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004965571	0	35	0.0	-59.91	289.84	-0.08	-59.99
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965572	0	35	0.0	-55.88	303.86	0.22	-55.66
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965573	0	37	0.0	-70.46	296.79	-0.43	-70.89
CN1N=CC(N)=C1CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965574	0	33	-1.0	-48.44	304.58	-1.88	-50.32
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004965575	0	29	0.0	-43.77	252.04	-1.03	-44.80
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965576	0	34	0.0	-57.14	290.25	-0.49	-57.63
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004965577	0	34	0.0	-89.79	311.32	-2.10	-91.89
O=C([N-]S(=O)(=O)C1=CC=CO1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004965578	0	32	0.0	-37.19	265.65	0.23	-36.96
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004965579	0	32	0.0	-60.71	268.17	-0.86	-61.57
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004965580	0	32	0.0	-46.97	274.97	-0.23	-47.20
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC[NH2+]CC1	REAL250004965581	0	31	0.0	-67.14	268.11	-1.01	-68.15
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004965582	0	27	-1.0	-54.71	260.31	-0.88	-55.59
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004965583	0	27	-1.0	-55.27	260.18	-0.86	-56.13
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004965584	0	31	0.0	-87.51	286.03	-0.70	-88.21
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCC[NH2+]C1	REAL250004965585	0	31	0.0	-61.58	267.98	-1.02	-62.60
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965586	0	33	-1.0	-49.77	301.37	-0.34	-50.11
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965587	0	32	-1.0	-46.52	282.59	-2.01	-48.53
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965587	1	33	0.0	-47.20	284.00	-1.76	-48.96
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965588	0	27	-1.0	-49.34	259.68	-7.21	-56.55
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965589	0	27	-1.0	-51.52	255.59	-0.54	-52.06
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965590	0	36	0.0	-43.48	301.65	0.04	-43.44
N[C@H](C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1	REAL250004965591	0	30	-1.0	-51.04	279.91	-1.10	-52.14
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965592	0	36	0.0	-76.68	313.01	-0.65	-77.33
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965593	0	32	-1.0	-46.63	274.53	-1.89	-48.52
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC1	REAL250004965594	0	30	-1.0	-48.38	265.00	-2.14	-50.52
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC1	REAL250004965594	1	31	0.0	-51.22	268.92	-1.94	-53.16
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1	REAL250004965595	0	34	0.0	-44.09	300.76	0.11	-43.98
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004965596	0	31	0.0	-78.69	286.04	-0.72	-79.41
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965597	0	33	0.0	-74.56	291.51	-1.43	-75.99
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1N	REAL250004965598	0	30	-1.0	-55.38	278.08	-0.11	-55.49
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CC=C1N	REAL250004965599	0	30	-1.0	-56.46	277.96	-0.10	-56.56
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004965600	0	30	-1.0	-51.38	282.69	-0.28	-51.66
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004965601	0	30	-1.0	-51.46	282.69	-0.29	-51.75
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965602	0	34	0.0	-65.27	285.79	-0.27	-65.54
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004965603	0	29	0.0	-44.46	259.21	-0.93	-45.39
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=C2NCCC2=C1	REAL250004965604	0	31	-1.0	-56.03	285.18	0.45	-55.58
CC(N)(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC1	REAL250004965605	0	30	-1.0	-50.69	268.72	-1.81	-52.50
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC1	REAL250004965605	1	31	0.0	-48.27	271.02	-1.46	-49.73
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965606	0	32	-1.0	-47.39	281.03	-1.90	-49.29
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965606	1	33	0.0	-47.33	281.98	-1.65	-48.98
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC12CC[NH2+]CC2	REAL250004965607	0	35	0.0	-65.61	296.29	0.28	-65.33
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965608	0	28	0.0	-67.43	264.43	-5.94	-73.37
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965608	1	27	-1.0	-46.88	261.13	-6.34	-53.22
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965609	0	33	0.0	-64.80	281.51	-3.12	-67.92
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965610	0	31	0.0	-43.88	280.57	-0.06	-43.94
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965611	0	34	0.0	-78.27	288.71	-1.35	-79.62
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965612	0	31	0.0	-53.98	280.43	-0.36	-54.34
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965613	0	30	-1.0	-46.66	280.48	0.15	-46.51
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965614	0	33	0.0	-54.10	287.61	-0.54	-54.64
COC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]CC1	REAL250004965615	0	35	0.0	-55.11	287.00	-2.18	-57.29
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1CCCC[NH2+]1	REAL250004965616	0	31	0.0	-42.62	268.09	-0.75	-43.37
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965617	0	30	-1.0	-50.45	286.68	-2.12	-52.57
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965617	1	31	0.0	-50.78	289.77	-1.79	-52.57
N[C@@H](C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1	REAL250004965618	0	30	-1.0	-48.75	279.93	-1.10	-49.85
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1CCCC[NH2+]1	REAL250004965619	0	31	0.0	-42.45	268.11	-0.75	-43.20
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965620	0	30	-1.0	-46.99	288.64	-2.09	-49.08
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965620	1	31	0.0	-50.26	289.77	-1.79	-52.05
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965621	0	32	-1.0	-46.27	278.08	-1.73	-48.00
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965621	1	33	0.0	-47.29	279.16	-1.45	-48.74
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004965622	0	29	0.0	-71.19	261.85	-0.97	-72.16
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965623	0	31	0.0	-42.22	269.26	-0.74	-42.96
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965624	0	37	0.0	-69.11	308.04	0.40	-68.71
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C[NH2+]CCO1	REAL250004965625	0	29	0.0	-64.33	260.17	-2.19	-66.52
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CNCCO1	REAL250004965625	1	28	-1.0	-51.62	256.99	-3.55	-55.17
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965626	0	33	-1.0	-47.11	303.70	-0.32	-47.43
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965627	0	37	0.0	-72.03	308.19	0.43	-71.60
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965628	0	35	0.0	-69.88	302.51	-0.53	-70.41
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CSCN1	REAL250004965629	0	25	-1.0	-47.97	248.41	-2.95	-50.92
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CSC[NH2+]1	REAL250004965629	1	26	0.0	-44.65	249.71	-1.76	-46.41
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965630	0	30	-1.0	-47.32	277.57	-4.26	-51.58
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965630	1	31	0.0	-49.43	278.70	-3.95	-53.38
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965631	0	32	-1.0	-49.46	284.94	-1.80	-51.26
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965631	1	33	0.0	-47.61	288.03	-1.47	-49.08
NC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1	REAL250004965632	0	30	-1.0	-48.81	279.94	-1.10	-49.91
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965633	0	34	0.0	-52.55	285.71	-0.29	-52.84
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC=C1	REAL250004965634	0	34	0.0	-50.06	299.18	0.48	-49.58
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]CC1	REAL250004965635	0	34	0.0	-55.89	281.83	-0.60	-56.49
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC[NH2+]C1	REAL250004965636	0	34	0.0	-47.08	281.81	-0.37	-47.45
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]C1	REAL250004965637	0	31	0.0	-55.66	268.28	-1.28	-56.94
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]C1	REAL250004965638	0	34	0.0	-52.63	283.23	-0.01	-52.64
NC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CC=C1F	REAL250004965639	0	27	-1.0	-48.95	265.74	-0.77	-49.72
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965640	0	34	0.0	-78.30	288.72	-1.35	-79.65
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965641	0	34	0.0	-62.46	282.18	-1.51	-63.97
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965642	0	33	0.0	-43.01	276.78	-1.53	-44.54
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004965643	0	26	-1.0	-52.24	255.17	-1.79	-54.03
O=C([N-]S(=O)(=O)C1=CC=CO1)C1COCCN1	REAL250004965644	0	28	-1.0	-47.58	256.27	-4.52	-52.10
O=C([N-]S(=O)(=O)C1=CC=CO1)C1COCC[NH2+]1	REAL250004965644	1	29	0.0	-42.28	259.24	-3.14	-45.42
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC[NH2+]1	REAL250004965645	0	31	0.0	-46.17	268.54	-1.02	-47.19
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965646	0	32	0.0	-43.13	277.13	-2.39	-45.52
O=C(CC1COCCN1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965646	1	31	-1.0	-48.03	274.09	-3.68	-51.71
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1COCCN1	REAL250004965647	0	28	-1.0	-47.75	256.27	-4.52	-52.27
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1COCC[NH2+]1	REAL250004965647	1	29	0.0	-42.28	259.24	-3.14	-45.42
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)S1	REAL250004965648	0	23	-1.0	-52.58	246.61	-2.73	-55.31
NCC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CS1	REAL250004965649	0	26	-1.0	-55.12	268.81	-4.24	-59.36
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CS1	REAL250004965649	1	27	0.0	-80.65	272.28	-3.85	-84.50
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965650	0	33	0.0	-64.40	282.97	-1.80	-66.20
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965651	0	26	-1.0	-47.92	264.66	-2.53	-50.45
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)SC(N)=N1	REAL250004965652	0	26	-1.0	-52.35	263.68	-2.10	-54.45
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965653	0	34	0.0	-46.80	307.35	-0.91	-47.71
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC[NH2+]1	REAL250004965654	0	35	0.0	-46.01	298.50	0.76	-45.25
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965655	0	31	-1.0	-56.68	283.24	-3.66	-60.34
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCCCC[NH2+]1	REAL250004965656	0	34	0.0	-41.27	280.11	-0.33	-41.60
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C(O)=C1	REAL250004965657	0	28	-1.0	-56.98	268.94	-2.32	-59.30
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004965658	0	28	0.0	-80.31	268.97	-2.62	-82.93
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004965658	1	27	-1.0	-52.70	265.50	-3.03	-55.73
O=C([N-]S(=O)(=O)C1=CC=CO1)C12CCC(CC1)[NH2+]2	REAL250004965659	0	32	0.0	-46.30	274.73	-0.82	-47.12
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(F)CC[NH2+]C1	REAL250004965660	0	28	0.0	-57.84	255.38	-1.75	-59.59
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965661	0	33	0.0	-62.27	281.07	-3.42	-65.69
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965662	0	35	0.0	-44.68	304.97	-1.27	-45.95
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC1	REAL250004965663	0	31	0.0	-43.94	269.93	-1.19	-45.13
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965664	0	27	-1.0	-46.04	261.90	-0.46	-46.50
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965665	0	33	-1.0	-49.54	291.86	0.03	-49.51
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004965666	0	33	-1.0	-49.17	301.35	-0.43	-49.60
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C[NH2+]CC12CC2	REAL250004965667	0	32	0.0	-61.67	280.05	-0.64	-62.31
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965668	0	26	-1.0	-44.53	256.25	-3.06	-47.59
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965669	0	33	0.0	-70.73	273.46	-1.78	-72.51
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC12CC[NH2+]C2	REAL250004965670	0	32	0.0	-67.70	279.23	-0.33	-68.03
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C[NH2+]CCC1(F)F	REAL250004965671	0	31	0.0	-71.45	277.19	-0.90	-72.35
O=C([N-]S(=O)(=O)C1=CC=CO1)C1([NH2+]C2CC2)CCC1	REAL250004965672	0	35	0.0	-47.43	301.20	0.68	-46.75
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004965673	0	29	0.0	-69.77	276.37	-3.51	-73.28
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004965673	1	28	-1.0	-46.09	272.90	-3.91	-50.00
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965674	0	27	-1.0	-47.96	260.49	-1.93	-49.89
CN1N=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1N	REAL250004965675	0	27	-1.0	-59.10	263.69	-2.45	-61.55
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965676	0	30	-1.0	-54.04	276.32	-0.20	-54.24
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965677	0	39	0.0	-41.90	314.38	0.74	-41.16
C[NH2+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CN(C)N=C1	REAL250004965678	0	34	0.0	-47.39	305.94	-1.26	-48.65
CNC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CN(C)N=C1	REAL250004965678	1	33	-1.0	-55.62	307.05	-2.49	-58.11
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965679	0	35	0.0	-61.77	299.90	-2.05	-63.82
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965680	0	35	-1.0	-49.63	298.81	-1.41	-51.04
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965680	1	36	0.0	-46.94	301.91	-1.09	-48.03
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965681	0	33	0.0	-43.25	288.17	-0.18	-43.43
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965682	0	31	-1.0	-51.52	294.27	-3.21	-54.73
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1	REAL250004965683	0	31	0.0	-47.83	266.64	-0.75	-48.58
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965684	0	33	0.0	-42.14	287.27	-0.36	-42.50
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965685	0	31	0.0	-40.50	277.52	-0.41	-40.91
NC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CSC=N1	REAL250004965686	0	26	-1.0	-52.46	267.56	-4.19	-56.65
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965687	0	32	0.0	-70.78	280.05	-1.66	-72.44
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965688	0	34	0.0	-46.04	278.23	-0.20	-46.24
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=N1	REAL250004965689	0	30	0.0	-87.07	285.58	-4.33	-91.40
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965690	0	31	0.0	-66.21	269.53	-0.97	-67.18
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[NH2+]CCO1	REAL250004965691	0	29	0.0	-64.35	260.17	-2.19	-66.54
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1CNCCO1	REAL250004965691	1	28	-1.0	-51.62	257.00	-3.55	-55.17
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004965692	0	26	-1.0	-57.11	256.22	-1.90	-59.01
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1	REAL250004965693	0	31	0.0	-46.65	267.77	-1.88	-48.53
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C[NH2+]CCO1	REAL250004965694	0	32	0.0	-49.00	274.18	-2.55	-51.55
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CNCCO1	REAL250004965694	1	31	-1.0	-52.06	273.06	-3.85	-55.91
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CNC2=CC=CC=C21	REAL250004965695	0	31	-1.0	-51.95	284.54	0.15	-51.80
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965696	0	30	-1.0	-46.30	275.51	-1.77	-48.07
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965696	1	31	0.0	-46.30	278.14	-1.51	-47.81
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965697	0	34	0.0	-67.26	291.96	-0.23	-67.49
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=C2C[NH2+]CC2=C1	REAL250004965698	0	32	0.0	-82.73	289.12	0.57	-82.16
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004965699	0	25	-1.0	-55.26	250.93	-3.75	-59.01
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965700	0	33	-1.0	-46.13	299.71	-1.20	-47.33
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965700	1	34	0.0	-48.20	300.84	-0.91	-49.11
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1C[NH2+]CCO1	REAL250004965701	0	29	0.0	-63.74	260.17	-2.19	-65.93
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1CNCCO1	REAL250004965701	1	28	-1.0	-51.72	256.99	-3.55	-55.27
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965702	0	36	0.0	-43.36	292.66	-1.14	-44.50
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC1	REAL250004965703	0	34	0.0	-52.65	281.77	-0.53	-53.18
NC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCC1	REAL250004965704	0	30	-1.0	-49.85	269.89	-2.03	-51.88
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCC1	REAL250004965704	1	31	0.0	-47.97	272.94	-1.69	-49.66
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965705	0	30	-1.0	-50.00	279.29	-0.19	-50.19
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=C2CCNC2=C1	REAL250004965706	0	31	-1.0	-56.11	285.20	0.43	-55.68
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC[NH2+]1	REAL250004965707	0	34	0.0	-48.05	280.85	-0.21	-48.26
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=C1	REAL250004965708	0	26	-1.0	-58.70	256.07	-2.75	-61.45
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965709	0	31	0.0	-47.09	277.48	-0.60	-47.69
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCC[NH2+]CC1	REAL250004965710	0	34	0.0	-70.55	279.36	-0.54	-71.09
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965711	0	34	0.0	-42.93	289.41	-0.21	-43.14
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCCC[NH2+]C1	REAL250004965712	0	34	0.0	-57.00	279.12	-0.47	-57.47
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CC=N1	REAL250004965713	0	30	0.0	-70.12	281.36	-2.56	-72.68
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CC=N1	REAL250004965713	1	29	-1.0	-49.21	277.90	-2.96	-52.17
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965714	0	33	0.0	-67.69	291.76	-0.34	-68.03
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)N=N1	REAL250004965715	0	33	0.0	-86.35	307.08	-3.57	-89.92
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004965716	0	34	0.0	-85.72	303.74	0.01	-85.71
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC=CC2=C1CCN2	REAL250004965717	0	31	-1.0	-55.06	283.14	0.41	-54.65
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)N=C1	REAL250004965718	0	29	-1.0	-57.13	276.18	-1.90	-59.03
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004965719	0	30	-1.0	-54.94	280.21	0.04	-54.90
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965720	0	35	-1.0	-49.62	302.51	-1.27	-50.89
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965720	1	36	0.0	-47.86	305.59	-0.95	-48.81
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965721	0	34	0.0	-58.09	284.80	-1.48	-59.57
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2CCC1[NH2+]C2	REAL250004965722	0	35	0.0	-41.69	284.76	0.16	-41.53
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965723	0	36	0.0	-43.43	292.69	-1.14	-44.57
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965724	0	37	0.0	-42.69	309.97	0.31	-42.38
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1CSCN1	REAL250004965725	0	25	-1.0	-43.77	246.56	-3.14	-46.91
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1CSC[NH2+]1	REAL250004965725	1	26	0.0	-41.35	249.07	-1.76	-43.11
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965726	0	31	0.0	-44.89	270.71	-1.06	-45.95
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(C2CC[NH2+]CC2)CC1	REAL250004965727	0	38	0.0	-61.15	313.60	1.11	-60.04
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965728	0	27	-1.0	-50.81	257.19	-7.19	-58.00
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965729	0	33	-1.0	-48.09	283.90	-1.58	-49.67
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965729	1	34	0.0	-51.16	288.76	-1.26	-52.42
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965730	0	36	-1.0	-52.56	296.99	-0.88	-53.44
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965730	1	37	0.0	-49.72	297.46	-0.58	-50.30
O=C([N-]S(=O)(=O)C1=CC=CO1)C1NOC2CCCC21	REAL250004965731	0	32	-1.0	-49.43	277.00	-1.72	-51.15
NC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCOC1	REAL250004965732	0	31	-1.0	-46.12	276.68	-3.88	-50.00
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCOC1	REAL250004965732	1	32	0.0	-55.08	272.86	-3.41	-58.49
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965733	0	36	0.0	-44.75	297.29	-0.99	-45.74
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965734	0	37	0.0	-59.37	308.26	0.68	-58.69
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004965735	0	34	0.0	-89.76	307.54	0.08	-89.68
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965736	0	32	-1.0	-50.91	299.36	-2.52	-53.43
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965736	1	33	0.0	-57.68	300.50	-2.21	-59.89
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965737	0	29	-1.0	-46.08	277.47	-3.27	-49.35
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC1	REAL250004965738	0	37	0.0	-65.49	305.85	-0.55	-66.04
O=C([N-]S(=O)(=O)C1=CC=CO1)C1NCCC2=C1C=CO2	REAL250004965739	0	31	-1.0	-52.95	283.70	-1.89	-54.84
O=C([N-]S(=O)(=O)C1=CC=CO1)C1[NH2+]CCC2=C1C=CO2	REAL250004965739	1	32	0.0	-48.64	284.40	-0.21	-48.85
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965740	0	29	0.0	-42.58	256.23	-4.36	-46.94
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C2NCCOC21	REAL250004965741	0	29	-1.0	-51.52	256.20	-3.04	-54.56
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C2[NH2+]CCOC21	REAL250004965741	1	30	0.0	-60.02	268.01	-2.67	-62.69
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965742	0	31	0.0	-43.70	277.07	-3.81	-47.51
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C2CCC[NH2+]C21	REAL250004965743	0	32	0.0	-60.10	276.86	-0.26	-60.36
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965744	0	33	0.0	-46.17	295.78	-2.09	-48.26
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965745	0	33	-1.0	-51.74	281.00	-1.64	-53.38
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965745	1	34	0.0	-52.01	283.06	-1.31	-53.32
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1N	REAL250004965746	0	26	-1.0	-49.47	261.95	-2.48	-51.95
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965747	0	34	0.0	-60.98	284.46	-0.83	-61.81
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965748	0	30	0.0	-45.68	276.85	-4.07	-49.75
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965748	1	29	-1.0	-45.80	273.39	-4.46	-50.26
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965749	0	37	0.0	-61.77	293.12	-0.19	-61.96
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004965750	0	30	0.0	-77.90	281.06	-2.53	-80.43
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965751	0	26	-1.0	-42.54	260.61	-2.76	-45.30
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCOC1	REAL250004965752	0	35	0.0	-52.22	294.76	-2.53	-54.75
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965753	0	37	0.0	-59.69	308.27	0.68	-59.01
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965754	0	36	-1.0	-47.73	298.50	-1.12	-48.85
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965754	1	37	0.0	-52.04	306.73	-0.84	-52.88
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)(C1)CO2	REAL250004965755	0	33	0.0	-75.45	292.42	-3.26	-78.71
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965756	0	31	-1.0	-48.05	280.57	-3.80	-51.85
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965757	0	37	0.0	-62.49	295.91	-0.80	-63.29
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCC1	REAL250004965758	0	37	0.0	-57.64	305.94	-0.31	-57.95
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004965759	0	31	0.0	-65.61	281.49	-1.00	-66.61
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965760	0	32	0.0	-74.87	280.81	-2.53	-77.40
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=C2C[NH2+]CCN2C=N1	REAL250004965761	0	32	0.0	-77.75	286.40	-0.42	-78.17
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=C2CNCCN2C=N1	REAL250004965761	1	31	-1.0	-61.59	283.28	-1.78	-63.37
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965762	0	32	-1.0	-49.65	296.92	-1.69	-51.34
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C[NH2+]CC12CCC2	REAL250004965763	0	35	0.0	-62.84	293.83	-0.22	-63.06
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965764	0	34	0.0	-60.72	292.42	0.04	-60.68
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965765	0	32	-1.0	-46.39	286.90	-1.77	-48.16
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965765	1	33	0.0	-47.61	288.03	-1.47	-49.08
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965766	0	32	-1.0	-46.20	298.63	-2.08	-48.28
NC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=CC=N1	REAL250004965767	0	26	-1.0	-50.59	255.55	-1.78	-52.37
NC(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965768	0	37	-1.0	-49.88	313.55	0.02	-49.86
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965768	1	38	0.0	-47.08	317.70	0.08	-47.00
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)CCOC1	REAL250004965769	0	35	0.0	-70.22	297.14	-3.15	-73.37
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC[NH2+]1	REAL250004965770	0	37	0.0	-59.11	307.08	0.17	-58.94
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC(OC)C1	REAL250004965771	0	35	0.0	-39.57	297.74	-1.41	-40.98
N[C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[C@H](O)C1	REAL250004965772	0	31	-1.0	-51.97	275.47	-5.49	-57.46
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[C@H](O)C1	REAL250004965772	1	32	0.0	-50.56	278.04	-5.29	-55.85
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)[NH2+]C1	REAL250004965773	0	37	0.0	-41.58	302.85	0.27	-41.31
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965774	0	30	-1.0	-47.36	272.30	-2.29	-49.65
O=C([N-]S(=O)(=O)C1=CC=CO1)C12COC(C[NH2+]1)C2	REAL250004965775	0	30	0.0	-45.80	266.48	-3.15	-48.95
O=C([N-]S(=O)(=O)C1=CC=CO1)C12COC(CN1)C2	REAL250004965775	1	29	-1.0	-49.41	263.04	-4.31	-53.72
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C[NH2+]CCC12CCC2	REAL250004965776	0	38	0.0	-65.04	304.79	0.68	-64.36
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965777	0	31	0.0	-69.01	269.70	-1.99	-71.00
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965778	0	29	-1.0	-46.06	278.63	-1.48	-47.54
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CCC[NH2+]C1	REAL250004965779	0	29	0.0	-65.08	259.42	-0.96	-66.04
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C[NH2+]CC2=CNN=C21	REAL250004965780	0	32	0.0	-68.82	285.38	-2.41	-71.23
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CNCC2=CNN=C21	REAL250004965780	1	31	-1.0	-57.54	282.33	-3.76	-61.30
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965781	0	35	0.0	-45.43	280.80	-0.69	-46.12
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1CCC[NH2+]C1	REAL250004965782	0	31	0.0	-59.75	268.13	-1.05	-60.80
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)SC=C1	REAL250004965783	0	28	0.0	-49.25	271.01	-1.70	-50.95
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965784	0	32	0.0	-69.97	285.58	-1.25	-71.22
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004965785	0	35	0.0	-65.07	298.92	0.26	-64.81
O=C([N-]S(=O)(=O)C1=CC=CO1)C12CC(C[NH2+]1)CCC2	REAL250004965786	0	35	0.0	-44.14	284.34	-0.09	-44.23
CC1=C(C(N)C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=NN1C	REAL250004965787	0	33	-1.0	-52.83	299.58	-2.69	-55.52
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965788	0	35	0.0	-70.70	299.42	-1.09	-71.79
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=CO1	REAL250004965789	0	28	0.0	-55.46	265.37	-2.69	-58.15
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=CO1	REAL250004965789	1	27	-1.0	-50.65	261.90	-3.09	-53.74
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965790	0	38	0.0	-41.22	316.80	1.05	-40.17
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004965791	0	35	0.0	-41.97	292.28	0.23	-41.74
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965792	0	34	0.0	-49.97	282.64	-0.46	-50.43
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965793	0	37	0.0	-73.63	299.92	-0.45	-74.08
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965794	0	35	0.0	-41.60	301.41	0.55	-41.05
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965795	0	28	-1.0	-46.85	266.78	-0.73	-47.58
NC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC(F)(F)C1	REAL250004965796	0	30	-1.0	-44.76	284.57	-1.93	-46.69
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC(F)(F)C1	REAL250004965796	1	31	0.0	-54.82	280.03	-1.40	-56.22
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965797	0	31	-1.0	-48.04	280.53	-3.81	-51.85
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC[NH2+]CC1	REAL250004965798	0	38	0.0	-63.43	311.63	0.57	-62.86
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965799	0	33	-1.0	-52.56	302.50	-2.56	-55.12
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965800	0	34	-1.0	-46.68	296.58	-2.88	-49.56
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965800	1	35	0.0	-49.48	299.84	-3.00	-52.48
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965801	0	34	0.0	-46.07	278.24	-0.20	-46.27
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CCSC1	REAL250004965802	0	32	0.0	-42.89	283.14	-1.41	-44.30
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965803	0	34	0.0	-61.77	288.82	-0.43	-62.20
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965804	0	28	0.0	-75.52	271.55	-2.42	-77.94
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC1	REAL250004965805	0	31	0.0	-43.88	269.93	-1.19	-45.07
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC1	REAL250004965806	0	31	0.0	-43.61	274.11	-1.40	-45.01
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965807	0	31	0.0	-43.83	276.15	-0.61	-44.44
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C[NH2+]C1	REAL250004965808	0	32	0.0	-62.08	282.76	-1.02	-63.10
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965809	0	37	0.0	-61.94	303.45	-0.00	-61.94
C=CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]CC1	REAL250004965810	0	38	0.0	-69.09	302.79	0.28	-68.81
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2(CCCC2)C[NH2+]1	REAL250004965811	0	38	0.0	-43.90	311.28	0.61	-43.29
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C[NH2+]1	REAL250004965812	0	34	0.0	-45.55	282.93	-0.17	-45.72
O=C([N-]S(=O)(=O)C1=CC=CO1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004965813	0	38	0.0	-45.10	310.06	0.61	-44.49
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CCC2(CCC2)C[NH2+]1	REAL250004965814	0	38	0.0	-41.72	312.79	0.90	-40.82
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)OC=C1	REAL250004965815	0	28	0.0	-53.07	263.71	-2.75	-55.82
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004965816	0	38	0.0	-64.46	322.74	1.08	-63.38
NC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC2CCC1C2	REAL250004965817	0	37	-1.0	-47.32	301.29	-0.21	-47.53
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC2CCC1C2	REAL250004965817	1	38	0.0	-48.39	304.60	-0.16	-48.55
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)[NH2+]C1	REAL250004965818	0	34	0.0	-47.47	281.88	-0.42	-47.89
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965819	0	30	0.0	-53.74	281.25	-2.80	-56.54
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965819	1	29	-1.0	-47.35	278.04	-3.16	-50.51
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965820	0	32	-1.0	-51.35	272.35	-2.19	-53.54
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965820	1	33	0.0	-48.13	274.73	-1.83	-49.96
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2(CCC2)C[NH2+]1	REAL250004965821	0	35	0.0	-43.03	297.09	0.15	-42.88
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(CF)CC[NH2+]C1	REAL250004965822	0	31	0.0	-59.55	273.63	-0.93	-60.48
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)[NH2+]C1	REAL250004965823	0	34	0.0	-47.97	281.87	-0.41	-48.38
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965824	0	38	0.0	-53.06	304.32	0.52	-52.54
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC(C(F)F)C1	REAL250004965825	0	30	-1.0	-46.47	279.39	-1.92	-48.39
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC(C(F)F)C1	REAL250004965825	1	31	0.0	-48.10	282.15	-1.67	-49.77
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965826	0	31	0.0	-68.46	281.77	-3.61	-72.07
O=C([N-]S(=O)(=O)C1=CC=CO1)C1[NH2+]CCC12CC2	REAL250004965827	0	32	0.0	-45.42	277.99	-0.18	-45.60
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(C2=CC[NH2+]CC2)CC1	REAL250004965828	0	36	0.0	-73.49	310.12	0.91	-72.58
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965829	0	37	0.0	-81.37	306.98	-0.59	-81.96
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCCCC1	REAL250004965830	0	36	-1.0	-48.10	289.20	-0.36	-48.46
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCCCC1	REAL250004965830	1	37	0.0	-50.89	290.69	-1.08	-51.97
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004965831	0	35	0.0	-47.99	287.24	-0.09	-48.08
NC1=CN(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)N=C1	REAL250004965832	0	27	-1.0	-54.63	263.45	-2.86	-57.49
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965833	0	32	0.0	-69.34	285.40	-1.28	-70.62
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965834	0	31	0.0	-67.61	277.45	-1.79	-69.40
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965835	0	34	0.0	-73.63	296.36	-1.03	-74.66
C#CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]CC1	REAL250004965836	0	36	0.0	-58.12	303.50	0.93	-57.19
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965837	0	31	0.0	-71.48	274.16	-1.88	-73.36
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1	REAL250004965838	0	31	0.0	-53.35	269.34	-2.06	-55.41
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965839	0	29	-1.0	-44.77	274.98	-3.16	-47.93
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965840	0	38	0.0	-60.75	317.68	0.99	-59.76
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC12CCC2	REAL250004965841	0	35	0.0	-59.67	302.21	-0.37	-60.04
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)[NH2+]1	REAL250004965842	0	34	0.0	-40.08	289.09	-0.05	-40.13
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965843	0	35	0.0	-41.89	284.92	-0.37	-42.26
O=C([N-]S(=O)(=O)C1=CC=CO1)C12CC1CC[NH2+]CC2	REAL250004965844	0	35	0.0	-67.79	291.75	0.26	-67.53
NC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCCCO1	REAL250004965845	0	34	-1.0	-53.39	294.38	-2.86	-56.25
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2(C1)CCC[NH2+]2	REAL250004965846	0	35	0.0	-37.71	291.20	0.45	-37.26
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965847	0	33	0.0	-64.95	284.94	-1.46	-66.41
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965848	0	31	0.0	-64.93	275.43	-1.56	-66.49
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC2CC21	REAL250004965849	0	34	-1.0	-49.40	288.65	-1.06	-50.46
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCC2CC21	REAL250004965849	1	35	0.0	-50.10	291.74	-0.81	-50.91
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C=C1	REAL250004965850	0	34	0.0	-78.62	308.41	-0.12	-78.74
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965851	0	34	0.0	-70.19	288.72	-1.36	-71.55
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965852	0	30	-1.0	-52.13	272.43	-4.17	-56.30
CN1C=C(CC(N)C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004965853	0	33	-1.0	-51.68	304.69	-2.61	-54.29
CC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC[NH2+]C1	REAL250004965854	0	34	0.0	-67.29	288.55	-0.53	-67.82
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965855	0	34	0.0	-43.83	290.37	-0.57	-44.40
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965856	0	34	0.0	-42.97	290.51	-0.48	-43.45
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCO1	REAL250004965857	0	32	0.0	-48.25	277.52	-3.18	-51.43
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC=CC1	REAL250004965858	0	28	-1.0	-48.02	257.55	-2.27	-50.29
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC=CC1	REAL250004965858	1	29	0.0	-49.63	260.98	-2.01	-51.64
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=NOC2=C1C[NH2+]CC2	REAL250004965859	0	31	0.0	-72.66	282.25	-1.28	-73.94
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=NOC2=C1CNCC2	REAL250004965859	1	30	-1.0	-55.27	279.15	-2.65	-57.92
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965860	0	27	0.0	-68.09	254.98	-2.97	-71.06
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965861	0	36	0.0	-58.31	298.09	-0.63	-58.94
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCC[NH2+]1	REAL250004965862	0	37	0.0	-59.84	300.49	0.29	-59.55
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2(CCC2)CC[NH2+]1	REAL250004965863	0	38	0.0	-42.98	313.21	0.88	-42.10
NC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCCC1	REAL250004965864	0	33	-1.0	-50.36	283.36	-1.29	-51.65
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCCC1	REAL250004965864	1	34	0.0	-50.59	283.71	-0.96	-51.55
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965865	0	36	-1.0	-50.64	310.83	-0.95	-51.59
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965865	1	37	0.0	-50.68	307.55	-0.54	-51.22
NC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC2(CCC2)C1	REAL250004965866	0	37	-1.0	-50.25	318.69	-0.17	-50.42
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC2(CCC2)C1	REAL250004965866	1	38	0.0	-52.01	315.64	0.27	-51.74
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965867	0	38	0.0	-86.90	309.82	-0.41	-87.31
CC(N)(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C(F)(F)F	REAL250004965868	0	26	-1.0	-46.63	257.90	-3.15	-49.78
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC2(CCC2)C1	REAL250004965869	0	38	0.0	-52.61	315.49	-0.30	-52.91
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(CF)CC[NH2+]CC1	REAL250004965870	0	34	0.0	-51.01	286.60	-0.54	-51.55
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)(CC1)CC2	REAL250004965871	0	38	0.0	-83.60	308.67	-0.66	-84.26
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=N1	REAL250004965872	0	27	-1.0	-58.65	261.48	-3.03	-61.68
O=C([N-]S(=O)(=O)C1=CC=CO1)C1[NH2+]CCC12CCC2	REAL250004965873	0	35	0.0	-46.48	293.16	0.01	-46.47
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[C@@H]([NH3+])C1	REAL250004965874	0	34	0.0	-68.92	289.05	-1.48	-70.40
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004965875	0	36	0.0	-71.17	296.04	0.69	-70.48
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965876	0	36	-1.0	-50.60	317.75	-2.55	-53.15
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965876	1	37	0.0	-49.27	320.83	-2.23	-51.50
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965877	0	33	-1.0	-47.16	299.43	-3.29	-50.45
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965877	1	34	0.0	-49.90	300.56	-2.99	-52.89
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965878	0	34	0.0	-43.26	290.52	-0.51	-43.77
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)CO1	REAL250004965879	0	32	0.0	-68.91	281.31	-3.62	-72.53
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965880	0	31	0.0	-54.73	283.24	-0.52	-55.25
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965881	0	34	0.0	-67.63	285.76	-0.28	-67.91
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965882	0	35	-1.0	-46.33	296.81	-1.07	-47.40
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965882	1	36	0.0	-45.44	294.83	-1.03	-46.47
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CNCC(F)(F)C1	REAL250004965883	0	30	-1.0	-46.03	276.42	-2.21	-48.24
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC(F)(F)CC[NH2+]1	REAL250004965884	0	31	0.0	-45.77	280.02	-0.70	-46.47
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC(F)(F)CCN1	REAL250004965884	1	30	-1.0	-47.57	276.88	-1.98	-49.55
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC2CCC1C2	REAL250004965885	0	38	0.0	-56.67	303.37	-0.62	-57.29
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965886	0	34	0.0	-70.00	288.72	-1.36	-71.36
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965887	0	35	0.0	-78.12	301.22	-3.02	-81.14
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C[NH2+]CC12CCCC2	REAL250004965888	0	38	0.0	-62.98	306.41	0.25	-62.73
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965889	0	30	-1.0	-49.52	282.43	-3.57	-53.09
O=C([N-]S(=O)(=O)C1=CC=CO1)C(F)C1CC[NH2+]CC1	REAL250004965890	0	34	0.0	-63.94	289.89	-0.24	-64.18
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC1	REAL250004965891	0	37	0.0	-78.47	298.85	-0.90	-79.37
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965892	0	33	-1.0	-52.47	296.02	-0.62	-53.09
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004965893	0	30	0.0	-85.12	281.96	-2.63	-87.75
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965894	0	38	0.0	-61.37	281.88	0.01	-61.36
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=NO1	REAL250004965895	0	26	-1.0	-53.65	259.99	-3.80	-57.45
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=NO1	REAL250004965895	1	27	0.0	-84.42	263.46	-3.39	-87.81
N[C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C[C@@H]2CC[C@@H](C2)C1	REAL250004965896	0	37	-1.0	-47.98	294.47	0.38	-47.60
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C[C@@H]2CC[C@@H](C2)C1	REAL250004965896	1	38	0.0	-45.34	298.91	-0.08	-45.42
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965897	0	31	0.0	-58.47	268.21	-1.81	-60.28
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965898	0	37	0.0	-51.90	304.53	-0.45	-52.35
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(C2CC2)CC[NH2+]C1	REAL250004965899	0	35	0.0	-58.58	291.05	0.35	-58.23
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965900	0	35	0.0	-80.99	300.68	-1.99	-82.98
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965901	0	35	0.0	-45.20	280.62	-0.67	-45.87
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2(C1)CC[NH2+]CC2	REAL250004965902	0	38	0.0	-75.66	312.83	0.71	-74.95
O=C([N-]S(=O)(=O)C1=CC=CO1)C1[NH2+]CCC1C1CC1	REAL250004965903	0	35	0.0	-48.57	297.09	0.34	-48.23
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965904	0	30	-1.0	-47.97	278.94	-2.33	-50.30
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CO3)C[C@@H]12	REAL250004965905	0	29	0.0	-69.06	265.62	-1.89	-70.95
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC2CCC(C2)C1	REAL250004965906	0	37	-1.0	-48.06	294.45	0.36	-47.70
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC2CCC(C2)C1	REAL250004965906	1	38	0.0	-44.59	298.91	-0.08	-44.67
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCCNC1	REAL250004965907	0	31	-1.0	-46.79	282.10	-2.28	-49.07
N#CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC[NH2+]C1	REAL250004965907	1	32	0.0	-57.90	283.89	-1.10	-59.00
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004965908	0	34	0.0	-71.08	310.55	-2.01	-73.09
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965909	0	35	0.0	-63.86	300.45	-2.03	-65.89
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CO1	REAL250004965910	0	35	0.0	-73.54	301.51	-2.86	-76.40
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965911	0	36	0.0	-46.57	301.10	-1.02	-47.59
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004965912	0	32	0.0	-50.07	274.44	-1.65	-51.72
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004965912	1	31	-1.0	-47.57	271.37	-2.98	-50.55
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004965913	0	28	0.0	-69.87	267.71	-4.51	-74.38
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=NN1	REAL250004965913	1	28	0.0	-86.67	267.61	-4.50	-91.17
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1	REAL250004965913	1	27	-1.0	-47.28	264.25	-4.92	-52.20
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965914	0	34	0.0	-40.44	286.05	0.01	-40.43
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004965915	0	35	0.0	-70.03	291.70	-0.16	-70.19
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965916	0	33	0.0	-44.83	279.28	-1.63	-46.46
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965917	0	33	0.0	-44.22	279.28	-1.62	-45.84
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965918	0	34	0.0	-40.41	286.07	0.01	-40.40
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)(C1)[NH2+]C2	REAL250004965919	0	32	0.0	-47.12	281.62	-0.90	-48.02
NC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=NS1	REAL250004965920	0	26	-1.0	-49.31	266.88	-3.32	-52.63
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965921	0	36	0.0	-44.62	301.28	-0.86	-45.48
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965922	0	34	0.0	-67.82	285.76	-0.28	-68.10
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(C2CCC2)CC[NH2+]C1	REAL250004965923	0	38	0.0	-62.86	308.96	0.51	-62.35
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C[NH2+]C2	REAL250004965924	0	32	0.0	-67.21	278.55	-0.49	-67.70
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC[NH2+]C1	REAL250004965925	0	35	0.0	-59.41	298.97	-0.14	-59.55
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC[NH2+]C1	REAL250004965926	0	37	0.0	-46.57	293.94	0.83	-45.74
O=C([N-]S(=O)(=O)C1=CC=CO1)C1(C2CCC[NH2+]2)CC1	REAL250004965927	0	35	0.0	-63.40	296.59	0.86	-62.54
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965928	0	32	0.0	-47.91	269.06	-3.59	-51.50
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965929	0	31	0.0	-56.32	269.52	-2.01	-58.33
CC(C)(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC[NH2+]C1	REAL250004965930	0	37	0.0	-69.88	300.58	-0.24	-70.12
NC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC=CCC1	REAL250004965931	0	34	-1.0	-48.10	292.94	-0.89	-48.99
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC=CCC1	REAL250004965931	1	35	0.0	-49.67	294.91	-0.28	-49.95
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCSCC1	REAL250004965932	0	31	-1.0	-45.69	272.30	-0.61	-46.30
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCSCC1	REAL250004965932	1	32	0.0	-47.79	275.10	-0.33	-48.12
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)(C1)OC2	REAL250004965933	0	30	0.0	-76.22	271.59	-4.19	-80.41
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965934	0	30	-1.0	-47.60	287.33	-2.01	-49.61
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=C1F	REAL250004965935	0	27	-1.0	-58.29	263.91	-0.77	-59.06
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2(C1)CC[NH2+]C2	REAL250004965936	0	35	0.0	-71.03	298.14	0.08	-70.95
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004965937	0	38	0.0	-63.84	302.47	0.69	-63.15
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)S1	REAL250004965938	0	26	-1.0	-50.14	269.26	-4.00	-54.14
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)S1	REAL250004965938	1	27	0.0	-78.02	272.72	-3.59	-81.61
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965939	0	31	0.0	-70.16	285.50	-2.65	-72.81
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965939	1	30	-1.0	-48.61	282.03	-3.05	-51.66
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965940	0	39	0.0	-54.20	314.51	-0.80	-55.00
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965941	0	30	-1.0	-45.58	278.72	-4.12	-49.70
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965942	0	30	-1.0	-53.46	283.56	-2.81	-56.27
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965942	1	30	-1.0	-48.37	283.24	-2.82	-51.19
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2(C1)CCC[NH2+]C2	REAL250004965943	0	38	0.0	-73.98	312.51	0.73	-73.25
CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CO2)CC[NH2+]C1	REAL250004965944	0	34	0.0	-56.56	284.14	-0.64	-57.20
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC1C1CCC[NH2+]C1	REAL250004965945	0	38	0.0	-43.68	307.76	0.74	-42.94
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965946	0	30	0.0	-69.01	266.63	-2.35	-71.36
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)=NO1	REAL250004965947	0	30	0.0	-87.67	284.97	-2.63	-90.30
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965948	0	31	0.0	-46.58	269.46	-1.68	-48.26
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CO1)C1=CC=CN=C1	REAL250004965949	0	33	0.0	-45.68	295.69	-1.69	-47.37
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965950	0	32	0.0	-60.03	276.04	-1.67	-61.70
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004965951	0	32	0.0	-72.77	275.15	-0.64	-73.41
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CO1	REAL250004965952	0	32	0.0	-68.88	281.29	-3.65	-72.53
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC([NH3+])CCO1	REAL250004965953	0	35	0.0	-63.00	294.21	-3.00	-66.00
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=CC=CO3)C[C@H]12	REAL250004965954	0	35	0.0	-74.40	289.42	-0.74	-75.14
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=CC[NH2+]CCC1	REAL250004965955	0	32	0.0	-70.58	274.29	-0.30	-70.88
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC[NH2+]C12CCC2	REAL250004965956	0	35	0.0	-58.24	291.15	-0.07	-58.31
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC([NH3+])C1	REAL250004965957	0	31	0.0	-68.35	272.58	-2.07	-70.42
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965958	0	32	0.0	-71.78	284.46	-1.16	-72.94
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004965959	0	33	0.0	-56.37	279.95	-2.68	-59.05
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)O1	REAL250004965960	0	35	0.0	-64.14	295.17	-0.89	-65.03
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=COC2=C1CNC2	REAL250004965961	0	28	-1.0	-54.48	268.48	-2.92	-57.40
O=C([N-]S(=O)(=O)C1=CC=CO1)C1=COC2=C1C[NH2+]C2	REAL250004965961	1	29	0.0	-71.49	272.00	-1.42	-72.91
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=CC=CO3)C21	REAL250004965962	0	35	0.0	-43.28	277.85	-0.05	-43.33
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965963	0	34	0.0	-56.36	284.85	-0.64	-57.00
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C[NH2+]1	REAL250004965964	0	35	0.0	-59.31	296.61	-0.99	-60.30
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CN1	REAL250004965964	1	34	-1.0	-51.97	293.92	-2.19	-54.16
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CCC1	REAL250004965965	0	34	0.0	-64.37	290.96	-1.50	-65.87
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC=CC1	REAL250004965966	0	32	0.0	-51.20	275.37	-0.68	-51.88
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC2CC1C[NH2+]C2	REAL250004965967	0	35	0.0	-39.32	276.82	0.56	-38.76
O=C([N-]S(=O)(=O)C1=CC=CO1)C1CC[NH2+]C12CC2	REAL250004965968	0	32	0.0	-57.50	279.51	-0.57	-58.07
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965969	0	37	0.0	-61.16	306.12	-0.09	-61.25
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965970	0	31	0.0	-78.37	278.86	-1.85	-80.22
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965971	0	31	0.0	-70.35	280.16	-1.80	-72.15
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CO3)C[C@H]12	REAL250004965972	0	29	0.0	-77.07	264.38	-1.86	-78.93
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965973	0	31	0.0	-40.53	283.04	-0.57	-41.10
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C2	REAL250004965974	0	35	0.0	-54.80	290.25	-0.93	-55.73
NC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCCOC1	REAL250004965975	0	34	-1.0	-48.35	291.32	-3.16	-51.51
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CCCOC1	REAL250004965975	1	35	0.0	-48.96	294.07	-2.61	-51.57
O=C([N-]S(=O)(=O)C1=CC=CO1)C1C=CC[NH2+]C1	REAL250004965976	0	29	0.0	-60.45	259.61	-1.16	-61.61
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CO2)CC(F)(F)C1	REAL250004965977	0	27	-1.0	-43.27	261.45	-2.53	-45.80
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965978	0	31	-1.0	-47.29	273.34	-3.49	-50.78
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CO1	REAL250004965978	1	32	0.0	-42.17	276.51	-2.16	-44.33
O=C([N-]S(=O)(=O)C1=CC=CO1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004965979	0	32	0.0	-43.17	272.11	-0.52	-43.69
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965980	0	35	0.0	-47.19	293.73	-2.01	-49.20
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CC=CO2)C1	REAL250004965981	0	35	0.0	-43.66	305.18	-1.67	-45.33
NC(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC2CC2C1	REAL250004965982	0	34	-1.0	-47.21	297.01	-0.61	-47.82
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CO1)C1CC2CC2C1	REAL250004965982	1	35	0.0	-52.56	293.08	-0.17	-52.73
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C=N1	REAL250004965983	0	31	0.0	-82.76	290.59	-2.83	-85.59
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CO2)C[NH2+]1	REAL250004965984	0	31	0.0	-58.78	270.55	-1.11	-59.89
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004965985	0	41	-1.0	-52.08	325.42	0.75	-51.33
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004965985	1	42	0.0	-45.34	328.52	1.07	-44.27
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004965986	0	41	-1.0	-52.35	325.94	0.76	-51.59
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004965986	1	42	0.0	-46.44	318.07	1.48	-44.96
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004965987	0	42	0.0	-42.39	319.48	1.58	-40.81
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004965988	0	40	0.0	-41.20	314.23	2.06	-39.14
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004965989	0	42	0.0	-43.02	328.96	1.41	-41.61
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004965990	0	43	0.0	-39.21	330.68	2.84	-36.37
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004965991	0	41	0.0	-75.02	325.20	1.52	-73.50
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCCC1	REAL250004965992	0	43	0.0	-50.12	327.82	2.66	-47.46
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004965993	0	41	0.0	-50.71	318.89	2.28	-48.43
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004965994	0	36	-1.0	-56.05	306.41	0.79	-55.26
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004965995	0	38	0.0	-51.61	304.00	1.53	-50.08
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004965996	0	41	0.0	-48.69	309.87	2.25	-46.44
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004965997	0	39	-1.0	-47.92	313.57	1.00	-46.92
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004965997	1	40	0.0	-46.12	314.70	1.30	-44.82
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004965998	0	45	0.0	-42.43	340.98	2.36	-40.07
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004965999	0	45	0.0	-43.07	350.46	2.19	-40.88
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004966000	0	43	0.0	-61.44	327.81	2.96	-58.48
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004966001	0	40	0.0	-54.55	304.81	1.85	-52.70
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004966002	0	41	0.0	-75.62	309.70	2.82	-72.80
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966003	0	39	0.0	-69.52	297.43	0.58	-68.94
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966004	0	45	0.0	-67.87	327.93	1.42	-66.45
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004966005	0	43	0.0	-59.69	320.54	2.13	-57.56
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004966006	0	37	0.0	-49.99	301.50	0.30	-49.69
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966007	0	39	0.0	-42.07	295.94	0.53	-41.54
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004966008	0	38	0.0	-82.73	309.18	0.87	-81.86
CC1CCCC1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004966009	0	40	0.0	-46.42	306.74	1.49	-44.93
CC(C)C(C(=O)[N-]S(=O)(=O)C1CCCC1C)C(C)[NH3+]	REAL250004966010	0	45	0.0	-64.15	324.29	2.16	-61.99
CC1CCCC1S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004966011	0	39	-1.0	-52.69	319.65	0.93	-51.76
CC1CCCC1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004966011	1	40	0.0	-51.62	322.76	1.26	-50.36
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004966012	0	43	0.0	-74.75	318.84	1.62	-73.13
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCC[NH2+]1	REAL250004966013	0	43	0.0	-47.89	328.31	3.15	-44.74
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004966014	0	40	0.0	-61.88	310.19	2.20	-59.68
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004966015	0	37	0.0	-80.19	314.11	0.21	-79.98
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004966015	1	36	-1.0	-57.35	310.64	-0.20	-57.55
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004966016	0	36	-1.0	-51.42	301.27	0.28	-51.14
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966017	0	40	0.0	-71.01	309.93	-0.06	-71.07
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004966018	0	40	0.0	-57.98	310.17	1.22	-56.76
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004966019	0	41	0.0	-86.71	330.27	1.57	-85.14
CC1CCCC1S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004966020	0	42	0.0	-85.33	341.72	3.23	-82.10
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966021	0	43	0.0	-59.05	330.16	2.49	-56.56
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004966022	0	40	0.0	-72.64	309.92	1.18	-71.46
CC1CCCC1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004966023	0	40	0.0	-64.47	317.92	1.76	-62.71
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004966024	0	41	0.0	-52.39	312.14	-0.83	-53.22
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966025	0	42	-1.0	-47.93	343.84	-0.55	-48.48
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004966026	0	40	0.0	-40.48	300.36	1.19	-39.29
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004966027	0	43	0.0	-69.80	324.06	1.63	-68.17
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004966028	0	43	0.0	-46.62	313.16	1.59	-45.03
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004966029	0	43	0.0	-58.99	327.01	1.23	-57.76
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004966030	0	43	0.0	-70.86	324.63	1.69	-69.17
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004966031	0	43	0.0	-65.19	324.29	2.68	-62.51
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004966032	0	37	0.0	-58.60	298.25	0.40	-58.20
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004966033	0	42	0.0	-37.16	312.29	3.03	-34.13
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004966034	0	41	0.0	-66.94	320.72	0.42	-66.52
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004966035	0	38	0.0	-44.19	293.90	2.14	-42.05
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004966036	0	38	0.0	-49.03	301.16	0.13	-48.90
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966037	0	36	-1.0	-46.32	309.26	0.73	-45.59
CC1CCCC1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004966038	0	43	0.0	-54.27	337.35	3.45	-50.82
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004966039	0	35	-1.0	-54.09	301.25	-3.74	-57.83
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004966039	1	36	0.0	-57.50	304.70	-3.35	-60.85
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004966040	0	37	0.0	-59.63	300.11	0.67	-58.96
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004966041	0	38	0.0	-45.41	289.14	1.68	-43.73
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004966042	0	43	0.0	-56.52	325.83	2.54	-53.98
CC1CCCC1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004966043	0	41	0.0	-37.09	309.55	3.05	-34.04
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004966044	0	41	0.0	-60.46	303.55	2.08	-58.38
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004966045	0	41	0.0	-49.34	310.19	2.75	-46.59
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004966046	0	37	0.0	-43.02	294.10	1.26	-41.76
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004966047	0	40	0.0	-67.46	303.45	1.98	-65.48
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004966048	0	36	-1.0	-58.07	305.14	1.96	-56.11
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004966049	0	36	-1.0	-58.74	305.02	1.96	-56.78
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004966050	0	40	0.0	-89.55	321.39	2.28	-87.27
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004966051	0	40	0.0	-62.82	303.20	1.96	-60.86
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966052	0	38	-1.0	-47.75	295.25	0.60	-47.15
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966052	1	39	0.0	-45.64	295.07	0.56	-45.08
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966053	0	41	-1.0	-48.29	317.96	0.94	-47.35
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966053	1	42	0.0	-46.12	318.09	1.49	-44.63
CC1CCCC1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004966054	0	39	0.0	-73.38	305.24	0.76	-72.62
CC1CCCC1S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004966055	0	36	-1.0	-50.74	295.04	-4.22	-54.96
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004966056	0	36	-1.0	-53.45	299.82	2.24	-51.21
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966057	0	45	0.0	-41.87	336.99	3.00	-38.87
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004966058	0	39	-1.0	-53.71	324.75	1.72	-51.99
CC1CCCC1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004966059	0	45	0.0	-78.08	348.24	2.32	-75.76
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004966060	0	41	-1.0	-52.11	317.40	0.91	-51.20
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004966061	0	39	-1.0	-50.82	309.74	0.70	-50.12
CC1CCCC1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004966061	1	40	0.0	-53.18	304.09	1.04	-52.14
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004966062	0	40	0.0	-79.29	330.87	2.11	-77.18
CC1CCCC1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004966063	0	42	0.0	-75.52	326.74	1.54	-73.98
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2C)C=C1N	REAL250004966064	0	39	-1.0	-58.68	322.91	2.73	-55.95
CC1=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=CC=C1N	REAL250004966065	0	39	-1.0	-59.75	322.79	2.72	-57.03
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004966066	0	39	-1.0	-53.73	327.52	2.54	-51.19
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004966067	0	39	-1.0	-53.87	327.53	2.53	-51.34
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004966068	0	43	0.0	-65.69	330.61	2.52	-63.17
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004966069	0	38	0.0	-40.64	303.01	1.97	-38.67
CC1CCCC1S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004966070	0	39	-1.0	-53.54	312.23	1.02	-52.52
CC1CCCC1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004966070	1	40	0.0	-50.61	315.85	1.37	-49.24
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966071	0	41	-1.0	-49.65	316.39	1.10	-48.55
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966071	1	42	0.0	-49.28	317.33	1.35	-47.93
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004966072	0	37	0.0	-59.54	284.64	1.16	-58.38
CC1CCCC1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004966073	0	37	0.0	-67.27	299.66	-2.97	-70.24
CC1CCCC1S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004966073	1	36	-1.0	-48.31	296.36	-3.37	-51.68
CC1CCCC1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004966074	0	42	0.0	-65.24	326.35	-0.34	-65.58
CC1CCCC1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004966075	0	40	0.0	-42.64	325.40	2.75	-39.89
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004966076	0	43	0.0	-79.24	324.06	1.63	-77.61
CC1CCCC1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004966077	0	40	0.0	-53.85	325.27	2.47	-51.38
CC1CCCC1S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004966078	0	39	-1.0	-48.77	315.71	3.11	-45.66
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966079	0	39	0.0	-40.23	301.29	1.86	-38.37
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966080	0	42	0.0	-53.31	322.84	2.43	-50.88
CC1CCCC1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004966081	0	37	0.0	-40.13	294.24	2.07	-38.06
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004966082	0	40	0.0	-40.96	303.31	2.22	-38.74
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966083	0	39	-1.0	-49.01	333.47	0.73	-48.28
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966083	1	40	0.0	-48.24	325.13	1.20	-47.04
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966084	0	38	-1.0	-52.53	302.01	0.10	-52.43
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966084	1	39	0.0	-45.83	305.99	0.76	-45.07
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004966085	0	37	0.0	-44.59	293.85	1.21	-43.38
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004966086	0	39	-1.0	-53.64	324.77	1.72	-51.92
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004966087	0	40	0.0	-41.70	312.24	2.10	-39.60
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966088	0	39	-1.0	-48.53	324.00	0.89	-47.64
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966088	1	40	0.0	-48.97	334.61	1.04	-47.93
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966089	0	38	-1.0	-48.79	303.60	0.11	-48.68
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966089	1	39	0.0	-45.19	296.51	0.91	-44.28
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966090	0	41	-1.0	-51.68	320.89	1.07	-50.61
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966090	1	42	0.0	-45.82	324.00	1.39	-44.43
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004966091	0	38	0.0	-73.10	306.27	1.88	-71.22
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004966092	0	40	0.0	-41.23	314.24	2.05	-39.18
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004966093	0	38	0.0	-65.69	295.54	0.68	-65.01
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004966093	1	37	-1.0	-54.34	292.35	-0.68	-55.02
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004966094	0	37	0.0	-67.87	298.06	0.26	-67.61
CCCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966095	0	38	-1.0	-48.05	300.76	0.44	-47.61
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966095	1	39	0.0	-45.51	301.89	0.74	-44.77
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004966096	0	34	-1.0	-47.82	281.72	-0.22	-48.04
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004966096	1	35	0.0	-43.04	285.02	1.22	-41.82
COCCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966097	0	39	-1.0	-52.34	310.98	-1.30	-53.64
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966097	1	40	0.0	-47.61	314.07	-0.96	-48.57
CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966098	0	41	-1.0	-47.98	322.26	1.22	-46.76
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966098	1	42	0.0	-45.41	323.39	1.52	-43.89
CC1CCCC1S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004966099	0	39	-1.0	-53.67	324.75	1.72	-51.95
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004966100	0	43	0.0	-68.37	330.60	2.50	-65.87
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004966101	0	43	0.0	-55.10	317.18	2.33	-52.77
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004966102	0	43	0.0	-44.69	317.02	2.57	-42.12
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004966103	0	40	0.0	-55.05	303.49	1.70	-53.35
CCC1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC[NH2+]C1	REAL250004966104	0	43	0.0	-52.62	318.34	2.99	-49.63
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004966105	0	43	0.0	-80.20	332.91	1.49	-78.71
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004966106	0	43	0.0	-61.31	326.82	1.30	-60.01
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966107	0	42	0.0	-42.29	314.51	1.30	-40.99
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004966108	0	35	-1.0	-55.06	300.01	1.04	-54.02
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004966109	0	36	-1.0	-49.91	284.18	0.25	-49.66
CC1CCCC1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004966109	1	37	0.0	-53.16	295.32	0.41	-52.75
CC1CCCC1S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004966110	0	37	-1.0	-50.02	292.27	-1.49	-51.51
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004966111	0	40	0.0	-47.56	312.37	1.95	-45.61
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004966112	0	41	0.0	-40.67	312.48	0.56	-40.11
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004966112	1	40	-1.0	-53.71	321.41	-0.71	-54.42
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004966113	0	37	-1.0	-50.01	292.24	-1.49	-51.50
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004966114	0	32	-1.0	-55.46	291.44	0.11	-55.35
CC1CCCC1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004966115	0	37	0.0	-63.73	296.05	-0.48	-64.21
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004966116	0	42	0.0	-64.19	317.85	0.93	-63.26
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966117	0	39	0.0	-66.31	301.72	0.70	-65.61
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004966118	0	43	0.0	-40.12	324.85	2.51	-37.61
CC1CCCC1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004966119	0	39	0.0	-41.35	304.28	0.42	-40.93
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004966120	0	37	-1.0	-60.17	313.78	0.34	-59.83
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004966121	0	37	0.0	-82.58	304.31	0.37	-82.21
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004966121	1	36	-1.0	-56.87	300.85	-0.04	-56.91
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004966122	0	41	0.0	-48.84	318.93	2.03	-46.81
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004966123	0	37	0.0	-58.94	290.78	1.19	-57.75
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004966124	0	42	0.0	-62.57	316.41	-0.47	-63.04
CC1CCCC1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004966125	0	40	0.0	-41.50	309.47	1.55	-39.95
COCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966126	0	36	-1.0	-47.06	292.23	-2.11	-49.17
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004966127	0	41	0.0	-61.33	324.80	2.20	-59.13
CC1CCCC1S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004966128	0	35	-1.0	-45.58	291.61	-0.07	-45.65
CC1CCCC1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004966129	0	42	0.0	-70.81	318.30	0.94	-69.87
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004966130	0	41	0.0	-57.42	315.49	2.51	-54.91
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004966131	0	37	0.0	-51.07	296.67	0.75	-50.32
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966132	0	37	0.0	-64.31	294.81	-0.73	-65.04
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966133	0	35	0.0	-43.99	289.87	1.84	-42.15
C#CCNCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966133	1	34	-1.0	-51.49	286.89	0.47	-51.02
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004966134	0	38	0.0	-71.89	321.20	-0.68	-72.57
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004966134	1	37	-1.0	-49.03	317.74	-1.08	-50.11
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004966135	0	36	-1.0	-50.90	295.84	1.07	-49.83
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004966136	0	36	-1.0	-61.57	299.03	0.55	-61.02
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966137	0	39	-1.0	-56.69	321.13	2.57	-54.12
CC1CCCC1S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004966138	0	44	0.0	-56.93	337.22	0.96	-55.97
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966139	0	44	-1.0	-48.37	336.19	1.60	-46.77
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966139	1	45	0.0	-46.65	336.37	2.12	-44.53
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966140	0	42	0.0	-41.42	323.40	2.78	-38.64
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CCC1	REAL250004966141	0	40	0.0	-50.00	302.01	2.24	-47.76
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966142	0	39	0.0	-40.98	301.13	1.87	-39.11
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966143	0	42	0.0	-40.47	322.63	2.64	-37.83
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966144	0	40	0.0	-38.94	311.12	2.60	-36.34
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004966145	0	41	0.0	-71.57	324.88	1.08	-70.49
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004966146	0	43	0.0	-43.82	322.98	2.57	-41.25
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004966147	0	40	0.0	-66.31	314.08	1.84	-64.47
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004966148	0	38	0.0	-66.43	304.99	0.51	-65.92
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004966148	1	37	-1.0	-54.40	292.33	-0.69	-55.09
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004966149	0	35	-1.0	-59.29	291.56	1.09	-58.20
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004966150	0	40	0.0	-45.61	313.82	0.96	-44.65
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004966151	0	41	0.0	-46.42	318.75	0.28	-46.14
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004966151	1	40	-1.0	-48.91	306.31	-0.94	-49.85
CC1CCCC1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004966152	0	39	-1.0	-48.05	310.87	1.22	-46.83
CC1CCCC1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004966152	1	40	0.0	-45.01	311.83	1.53	-43.48
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004966153	0	43	0.0	-67.66	327.19	2.73	-64.93
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004966154	0	34	-1.0	-57.83	295.76	-0.94	-58.77
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966155	0	42	-1.0	-51.17	333.11	1.75	-49.42
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966155	1	43	0.0	-45.90	336.20	2.08	-43.82
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004966156	0	38	0.0	-65.82	295.38	0.66	-65.16
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004966156	1	37	-1.0	-54.33	292.32	-0.69	-55.02
CC1CCCC1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004966157	0	45	0.0	-41.44	337.52	1.64	-39.80
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004966158	0	43	0.0	-58.48	327.60	2.27	-56.21
CC1CCCC1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004966159	0	39	-1.0	-52.34	305.78	0.88	-51.46
CC1CCCC1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004966159	1	40	0.0	-46.66	317.88	1.09	-45.57
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966160	0	39	0.0	-57.50	301.51	1.75	-55.75
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004966161	0	39	-1.0	-51.61	314.66	2.80	-48.81
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966162	0	39	0.0	-42.17	298.17	1.71	-40.46
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004966163	0	37	0.0	-66.92	296.95	0.22	-66.70
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004966164	0	43	0.0	-50.85	325.70	2.59	-48.26
CC1CCCC1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004966165	0	39	0.0	-63.57	295.93	0.48	-63.09
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004966166	0	35	-1.0	-61.25	300.91	0.07	-61.18
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004966167	0	40	0.0	-44.45	322.35	2.15	-42.30
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004966168	0	43	0.0	-71.94	314.63	2.42	-69.52
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004966169	0	43	0.0	-41.56	324.56	2.77	-38.79
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004966170	0	43	0.0	-56.60	323.87	2.37	-54.23
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004966171	0	39	0.0	-70.82	326.20	0.28	-70.54
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004966171	1	38	-1.0	-52.45	322.74	-0.13	-52.58
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966172	0	42	0.0	-68.26	326.99	2.63	-65.63
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004966173	0	38	-1.0	-59.49	311.52	1.09	-58.40
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)=C1	REAL250004966174	0	39	-1.0	-57.78	315.57	3.03	-54.75
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966175	0	44	-1.0	-51.57	337.87	1.71	-49.86
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966175	1	45	0.0	-45.62	340.95	2.04	-43.58
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004966176	0	43	0.0	-65.27	333.67	1.55	-63.72
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004966177	0	45	0.0	-40.91	328.04	1.81	-39.10
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004966178	0	34	-1.0	-45.27	281.86	-0.16	-45.43
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004966178	1	35	0.0	-39.51	284.27	1.21	-38.30
CC1CCCC1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004966179	0	40	0.0	-42.94	305.45	1.94	-41.00
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004966180	0	36	-1.0	-51.08	304.52	-4.39	-55.47
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004966181	0	42	-1.0	-49.85	319.26	1.39	-48.46
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004966181	1	43	0.0	-53.57	324.11	1.73	-51.84
CC1CCCC1S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004966182	0	40	-1.0	-47.45	320.40	-0.95	-48.40
CC1CCCC1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004966182	1	41	0.0	-49.26	322.68	-0.76	-50.02
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966183	0	45	0.0	-42.14	332.64	1.96	-40.18
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966184	0	38	-1.0	-48.18	322.29	-0.45	-48.63
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004966185	0	38	0.0	-40.40	291.53	-1.40	-41.80
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004966186	0	38	-1.0	-50.66	291.62	-0.83	-51.49
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004966186	1	39	0.0	-44.54	301.08	0.41	-44.13
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966187	0	40	0.0	-41.82	321.91	-1.03	-42.85
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004966188	0	41	0.0	-58.95	311.70	2.68	-56.27
CC1CCCC1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004966189	0	36	-1.0	-52.86	298.32	0.22	-52.64
CC1CCCC1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004966189	1	37	0.0	-47.02	297.18	0.74	-46.28
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004966190	0	42	-1.0	-53.73	325.83	1.17	-52.56
CC1CCCC1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004966190	1	43	0.0	-52.99	327.40	1.74	-51.25
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004966191	0	43	0.0	-56.01	318.28	2.12	-53.89
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004966192	0	39	0.0	-78.22	325.89	0.30	-77.92
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004966193	0	40	-1.0	-48.35	324.94	-0.95	-49.30
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004966193	1	41	0.0	-50.13	318.98	-0.56	-50.69
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004966194	0	41	0.0	-65.32	318.25	-0.11	-65.43
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966195	0	39	0.0	-69.21	301.05	0.50	-68.71
CC1CCCC1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004966196	0	43	0.0	-60.62	327.72	3.03	-57.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCCC2C)CC1	REAL250004966197	0	37	0.0	-51.00	290.25	1.90	-49.10
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966198	0	41	-1.0	-51.86	329.78	1.03	-50.83
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966198	1	42	0.0	-46.00	332.86	1.35	-44.65
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004966199	0	35	-1.0	-53.75	300.39	1.06	-52.69
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004966200	0	40	-1.0	-54.41	310.79	-2.51	-56.92
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004966200	1	41	0.0	-52.80	322.75	-2.47	-55.27
CC1CCCC1S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004966201	0	39	-1.0	-52.84	315.84	0.54	-52.30
CC1CCCC1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004966202	0	39	0.0	-48.21	311.00	-0.26	-48.47
CC1CCCC1S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004966202	1	38	-1.0	-49.90	308.31	-1.51	-51.41
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004966203	0	40	0.0	-70.98	315.28	0.82	-70.16
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004966204	0	35	0.0	-68.70	289.06	0.96	-67.74
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004966205	0	38	0.0	-68.26	304.26	1.85	-66.41
C=CCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966206	0	36	-1.0	-47.74	292.57	0.19	-47.55
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966206	1	37	0.0	-42.79	294.71	0.49	-42.30
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966207	0	36	-1.0	-50.50	295.98	-3.45	-53.95
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966208	0	36	-1.0	-50.50	295.98	-3.45	-53.95
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004966209	0	40	0.0	-62.82	303.15	1.95	-60.87
CC1CCCC1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004966210	0	41	0.0	-71.11	320.91	1.60	-69.51
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004966211	0	37	0.0	-53.02	300.72	0.27	-52.75
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004966211	1	36	-1.0	-52.76	306.74	-0.30	-53.06
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004966212	0	43	0.0	-63.63	333.40	2.42	-61.21
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966213	0	37	-1.0	-48.81	302.14	2.20	-46.61
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004966214	0	40	-1.0	-50.67	325.41	-0.99	-51.66
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2CCCC2C)C1	REAL250004966214	1	41	0.0	-50.82	328.50	-0.71	-51.53
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004966215	0	43	0.0	-43.37	313.58	2.69	-40.68
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004966216	0	43	0.0	-63.74	333.64	2.38	-61.36
CC1CCCC1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004966217	0	37	0.0	-76.41	306.78	0.55	-75.86
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004966218	0	40	0.0	-41.74	314.77	1.60	-40.14
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004966219	0	40	0.0	-42.11	318.95	1.39	-40.72
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004966220	0	40	0.0	-41.01	311.47	2.37	-38.64
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004966221	0	43	0.0	-43.81	327.53	2.66	-41.15
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004966222	0	37	0.0	-50.67	308.57	0.04	-50.63
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004966223	0	43	0.0	-45.84	317.19	2.53	-43.31
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966224	0	41	-1.0	-49.76	308.90	0.86	-48.90
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966224	1	42	0.0	-49.58	309.78	1.12	-48.46
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004966225	0	40	0.0	-60.69	308.05	2.05	-58.64
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004966226	0	43	0.0	-45.57	317.17	2.53	-43.04
CC1CCCC1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004966227	0	40	0.0	-69.23	317.00	-0.64	-69.87
CC1CCCC1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004966228	0	41	0.0	-44.15	313.38	2.79	-41.36
CC1CCCC1S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004966229	0	36	-1.0	-57.44	308.26	-0.04	-57.48
CC1CCCC1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004966230	0	41	0.0	-71.25	329.69	1.50	-69.75
CC1CCCC1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004966231	0	40	0.0	-68.84	312.81	1.20	-67.64
CC1CCCC1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004966232	0	43	0.0	-75.36	340.58	1.81	-73.55
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004966233	0	40	0.0	-75.75	309.95	1.12	-74.63
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004966234	0	40	0.0	-54.81	304.71	0.93	-53.88
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966235	0	38	-1.0	-46.55	319.81	-0.37	-46.92
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966235	1	39	0.0	-39.67	323.01	-0.05	-39.72
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004966236	0	43	0.0	-39.28	333.27	2.79	-36.49
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966237	0	42	0.0	-65.16	320.17	1.51	-63.65
CC1CCCC1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004966238	0	40	0.0	-65.49	310.78	1.43	-64.06
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966239	0	39	0.0	-54.26	305.68	1.90	-52.36
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004966240	0	43	0.0	-69.80	324.06	1.63	-68.17
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966241	0	39	-1.0	-54.61	317.26	-1.35	-55.96
CC(C(=O)[N-]S(=O)(=O)C1CCCC1C)C1CC[NH2+]C1	REAL250004966242	0	43	0.0	-56.54	332.41	2.26	-54.28
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004966243	0	43	0.0	-42.50	325.59	2.41	-40.09
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004966244	0	43	0.0	-41.72	325.80	2.49	-39.23
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004966245	0	41	0.0	-50.93	322.33	-0.36	-51.29
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004966246	0	37	-1.0	-50.17	292.92	0.73	-49.44
CC1CCCC1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004966246	1	38	0.0	-51.65	296.36	0.98	-50.67
CC1CCCC1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004966247	0	36	0.0	-68.10	290.22	0.01	-68.09
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966248	0	45	0.0	-70.44	332.21	2.11	-68.33
CC1CCCC1S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004966249	0	42	-1.0	-52.44	328.09	1.55	-50.89
CC1CCCC1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004966249	1	43	0.0	-46.18	321.74	2.01	-44.17
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004966250	0	36	-1.0	-60.88	306.32	-0.22	-61.10
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004966251	0	43	0.0	-67.86	324.47	1.48	-66.38
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966252	0	42	-1.0	-48.90	334.79	-0.30	-49.20
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966252	1	43	0.0	-47.68	335.92	0.00	-47.68
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004966253	0	43	0.0	-42.24	335.34	2.31	-39.93
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004966254	0	41	0.0	-70.52	317.59	-0.63	-71.15
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966255	0	40	0.0	-53.80	318.47	2.45	-51.35
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004966256	0	43	0.0	-67.61	321.06	2.65	-64.96
CC1CCCC1S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004966257	0	44	-1.0	-52.97	327.30	1.65	-51.32
CC1CCCC1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004966257	1	45	0.0	-43.02	329.55	1.96	-41.06
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004966258	0	43	0.0	-69.92	333.48	1.47	-68.45
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966259	0	42	-1.0	-53.87	327.58	2.26	-51.61
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004966260	0	39	0.0	-85.02	326.80	0.21	-84.81
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966261	0	33	-1.0	-53.14	281.55	0.01	-53.13
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004966262	0	35	-1.0	-56.56	304.83	-0.96	-57.52
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004966262	1	36	0.0	-85.24	308.29	-0.55	-85.79
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004966263	0	40	0.0	-61.34	304.86	0.91	-60.43
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966264	0	39	-1.0	-49.62	314.30	0.65	-48.97
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004966265	0	38	0.0	-69.42	300.86	1.10	-68.32
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966266	0	33	-1.0	-53.10	281.55	0.00	-53.10
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004966267	0	40	-1.0	-46.79	316.08	0.57	-46.22
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004966267	1	41	0.0	-55.78	319.07	1.87	-53.91
CC1CCCC1S(=O)(=O)[N-]C(=O)CCCON	REAL250004966268	0	36	-1.0	-52.55	293.48	0.00	-52.55
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966269	0	45	0.0	-43.08	346.11	1.92	-41.16
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004966270	0	41	0.0	-48.89	309.78	1.17	-47.72
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004966270	1	40	-1.0	-53.71	316.98	-0.20	-53.91
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004966271	0	37	0.0	-71.28	312.54	-1.66	-72.94
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004966271	1	37	0.0	-87.86	312.45	-1.66	-89.52
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004966271	1	36	-1.0	-50.61	309.08	-2.07	-52.68
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004966272	0	43	0.0	-38.61	321.40	2.95	-35.66
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966273	0	36	-1.0	-49.57	301.20	-2.20	-51.77
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966274	0	42	0.0	-40.93	311.72	1.44	-39.49
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966275	0	42	0.0	-40.87	312.13	1.42	-39.45
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004966276	0	43	0.0	-39.22	330.88	2.79	-36.43
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004966277	0	41	0.0	-50.55	325.66	2.03	-48.52
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966278	0	45	0.0	-43.07	346.11	1.92	-41.15
CC1CCCC1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004966279	0	43	0.0	-68.34	330.58	2.50	-65.84
CC1CCCC1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004966280	0	36	-1.0	-54.85	287.39	0.90	-53.95
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004966281	0	41	0.0	-69.14	322.80	2.33	-66.81
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004966282	0	41	0.0	-44.95	304.26	-0.70	-45.65
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966283	0	39	0.0	-42.31	297.98	0.81	-41.50
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966284	0	39	0.0	-42.88	307.45	0.65	-42.23
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004966285	0	40	0.0	-55.52	314.12	0.81	-54.71
CC1CCCC1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004966286	0	39	0.0	-76.24	316.19	-1.36	-77.60
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966287	0	39	-1.0	-49.76	332.16	0.82	-48.94
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004966288	0	32	-1.0	-44.82	274.59	-1.18	-46.00
CCOCC(N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966289	0	39	-1.0	-47.24	314.09	-1.14	-48.38
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966290	0	38	-1.0	-48.44	310.24	0.28	-48.16
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966290	1	39	0.0	-45.31	301.89	0.74	-44.57
CC1CCCC1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004966291	0	43	0.0	-55.71	319.49	2.28	-53.43
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CCCC1C	REAL250004966292	0	39	0.0	-62.54	306.22	0.56	-61.98
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004966293	0	40	0.0	-49.45	314.83	1.28	-48.17
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004966294	0	41	0.0	-59.31	320.78	1.14	-58.17
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004966295	0	41	0.0	-73.99	319.35	2.20	-71.79
CC1CCCC1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004966296	0	41	0.0	-69.46	325.87	-0.81	-70.27
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004966297	0	41	0.0	-71.74	319.09	2.51	-69.23
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004966298	0	40	0.0	-69.33	316.47	0.77	-68.56
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004966299	0	41	0.0	-70.78	327.11	1.66	-69.12
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004966300	0	37	-1.0	-58.09	313.32	-0.08	-58.17
CC1CCCC1S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004966300	1	38	0.0	-72.52	316.81	1.42	-71.10
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004966301	0	43	0.0	-55.40	320.65	2.30	-53.10
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004966302	0	43	0.0	-66.47	328.46	1.57	-64.90
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004966303	0	41	0.0	-56.48	310.74	2.30	-54.18
CC1CCCC1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004966304	0	41	0.0	-56.74	314.88	2.42	-54.32
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004966305	0	40	0.0	-80.10	314.02	1.13	-78.97
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004966306	0	40	0.0	-71.07	315.09	1.19	-69.88
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004966307	0	38	0.0	-78.46	299.58	1.13	-77.33
CC1CCCC1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004966308	0	38	0.0	-59.31	294.96	1.82	-57.49
CC1CCCC1S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004966309	0	36	-1.0	-45.03	296.75	0.47	-44.56
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004966310	0	40	-1.0	-49.84	309.34	-0.46	-50.30
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004966310	1	41	0.0	-40.25	311.75	0.80	-39.45
CC1CCCC1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004966311	0	41	0.0	-42.44	316.33	2.31	-40.13
CC1CC(C(=O)[N-]S(=O)(=O)C2CCCC2C)C[NH2+]1	REAL250004966312	0	40	0.0	-58.03	314.12	1.70	-56.33
O=C([N-]S(=O)(=O)CCOCC(F)F)C12CC(C1)C[NH2+]2	REAL250004966313	0	35	0.0	-49.17	308.98	-0.76	-49.93
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966314	0	36	0.0	-68.93	311.49	-1.83	-70.76
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCOCC(F)F)CC1	REAL250004966315	0	34	0.0	-50.14	305.93	-1.96	-52.10
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966316	0	36	0.0	-61.91	309.83	-1.96	-63.87
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C1	REAL250004966317	0	35	0.0	-78.99	313.62	-1.40	-80.39
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966318	0	34	0.0	-58.80	302.69	-1.86	-60.66
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004966319	0	35	0.0	-45.68	304.46	-0.63	-46.31
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004966320	0	35	0.0	-46.42	303.36	-0.65	-47.07
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CCC[NH2+]1	REAL250004966321	0	34	0.0	-43.06	299.17	-1.01	-44.07
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966322	0	33	0.0	-67.12	297.81	-2.45	-69.57
CC(N)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966323	0	29	-1.0	-45.61	272.56	-3.59	-49.20
CC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966323	1	30	0.0	-47.30	275.48	-3.19	-50.49
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966324	0	35	-1.0	-48.95	307.34	-1.84	-50.79
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966324	1	36	0.0	-46.27	310.43	-1.51	-47.78
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966325	0	36	0.0	-72.22	319.31	-1.66	-73.88
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966326	0	32	-1.0	-45.80	293.19	-2.76	-48.56
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966326	1	33	0.0	-46.07	294.32	-2.45	-48.52
NOCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966327	0	27	-1.0	-50.62	265.09	-2.96	-53.58
C[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966328	0	30	0.0	-44.60	276.49	-1.92	-46.52
NC1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CC1	REAL250004966329	0	30	-1.0	-49.18	281.81	-2.66	-51.84
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966330	0	33	0.0	-56.57	298.05	-1.36	-57.93
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004966331	0	35	0.0	-43.89	308.49	-0.38	-44.27
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966332	0	33	0.0	-44.70	293.46	-2.42	-47.12
O=C([N-]S(=O)(=O)CCOCC(F)F)C1CC[NH2+]C1	REAL250004966333	0	34	0.0	-55.87	298.55	-1.23	-57.10
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966334	0	36	0.0	-41.27	315.34	-0.55	-41.82
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966335	0	34	0.0	-41.14	308.16	-0.36	-41.50
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966336	0	29	-1.0	-48.83	272.56	-3.59	-52.42
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966336	1	30	0.0	-47.53	275.87	-3.26	-50.79
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966337	0	33	0.0	-43.42	293.38	-1.39	-44.81
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966338	0	35	-1.0	-49.67	306.46	-2.16	-51.83
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966338	1	36	0.0	-46.59	309.53	-1.85	-48.44
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@@H]1CCC[NH2+]1	REAL250004966339	0	34	0.0	-43.26	298.49	-1.01	-44.27
C[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966340	0	29	-1.0	-45.62	272.56	-3.59	-49.21
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966340	1	30	0.0	-47.52	275.87	-3.26	-50.78
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966341	0	35	-1.0	-49.64	306.08	-2.17	-51.81
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966341	1	36	0.0	-46.65	309.12	-1.85	-48.50
O=C([N-]S(=O)(=O)CCOCC(F)F)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004966342	0	35	0.0	-70.97	311.30	-0.40	-71.37
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966343	0	33	0.0	-43.20	298.18	-1.07	-44.27
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCOCC(F)F)C1	REAL250004966344	0	34	0.0	-66.89	302.66	-2.03	-68.92
CCCC(N)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966345	0	35	-1.0	-45.88	314.69	-1.99	-47.87
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966345	1	36	0.0	-46.46	315.82	-1.69	-48.15
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966346	0	33	0.0	-43.38	293.36	-1.40	-44.78
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966347	0	33	0.0	-62.28	293.69	-2.55	-64.83
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966348	0	33	0.0	-44.64	293.46	-2.42	-47.06
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966349	0	33	0.0	-44.71	293.46	-2.42	-47.13
NC1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CCC1	REAL250004966350	0	33	-1.0	-47.69	298.09	-2.19	-49.88
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CCC1	REAL250004966350	1	34	0.0	-51.20	300.04	-1.91	-53.11
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966351	0	34	0.0	-63.44	310.11	-2.89	-66.33
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966352	0	36	0.0	-65.48	315.78	-1.71	-67.19
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966353	0	36	0.0	-60.45	308.37	-2.16	-62.61
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966354	0	32	-1.0	-49.07	291.24	-2.79	-51.86
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966354	1	33	0.0	-46.03	294.32	-2.45	-48.48
COCC(N)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966355	0	33	-1.0	-45.25	306.16	-4.53	-49.78
CC1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C[NH2+]C1	REAL250004966356	0	34	0.0	-55.60	301.06	-1.52	-57.12
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966357	0	34	0.0	-63.04	308.74	-3.14	-66.18
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966358	0	32	0.0	-45.09	303.93	-0.57	-45.66
C#CCNCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966358	1	31	-1.0	-49.38	300.94	-1.94	-51.32
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966359	0	36	0.0	-41.76	315.06	-0.56	-42.32
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966360	0	36	0.0	-57.42	315.45	-0.68	-58.10
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966361	0	36	0.0	-43.15	312.18	-0.72	-43.87
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C1	REAL250004966362	0	34	0.0	-66.79	302.68	-2.03	-68.82
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966363	0	36	0.0	-63.30	309.99	-1.92	-65.22
NC(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C1CC1	REAL250004966364	0	33	-1.0	-46.34	300.29	-1.82	-48.16
[NH3+]C(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C1CC1	REAL250004966364	1	34	0.0	-46.40	305.01	-1.56	-47.96
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966365	0	36	0.0	-68.62	314.98	-1.93	-70.55
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966366	0	33	0.0	-43.41	293.38	-1.40	-44.81
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CC1	REAL250004966367	0	34	0.0	-49.58	306.29	-0.91	-50.49
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=CC[NH2+]C1	REAL250004966368	0	32	0.0	-66.08	293.51	-1.30	-67.38
O=C([N-]S(=O)(=O)CCOCC(F)F)C1=CCC[NH2+]C1	REAL250004966369	0	35	0.0	-65.21	308.71	-0.41	-65.62
C=CCC(N)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966370	0	33	-1.0	-48.88	304.48	-2.26	-51.14
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966370	1	34	0.0	-43.81	308.63	-1.94	-45.75
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966371	0	33	-1.0	-49.83	302.29	-5.92	-55.75
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966372	0	33	-1.0	-49.83	302.29	-5.92	-55.75
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966373	0	36	0.0	-54.32	319.73	-0.51	-54.83
NC1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CC=CC1	REAL250004966374	0	34	-1.0	-47.97	306.84	-1.70	-49.67
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOCC(F)F)CC=CC1	REAL250004966374	1	35	0.0	-50.65	310.27	-1.45	-52.10
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966375	0	33	0.0	-67.40	304.28	-2.40	-69.80
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966376	0	30	-1.0	-50.38	285.99	-2.26	-52.64
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C[C@@H]12	REAL250004966377	0	35	0.0	-68.59	314.92	-1.30	-69.89
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966378	0	30	-1.0	-50.40	286.00	-2.26	-52.66
NOCCCC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966379	0	33	-1.0	-50.23	307.54	-2.41	-52.64
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966380	0	33	-1.0	-47.15	305.64	-4.46	-51.61
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966381	0	33	-1.0	-52.20	301.46	-1.51	-53.71
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966382	0	36	0.0	-43.75	311.91	-1.62	-45.37
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966383	0	36	0.0	-43.77	311.91	-1.62	-45.39
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966384	0	29	-1.0	-42.99	279.04	-3.45	-46.44
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966385	0	35	-1.0	-49.14	312.73	-2.02	-51.16
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966385	1	36	0.0	-46.48	315.82	-1.69	-48.17
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC(F)F	REAL250004966386	0	31	0.0	-63.92	286.66	-2.48	-66.40
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCOCC(F)F)C[C@H]12	REAL250004966387	0	35	0.0	-76.27	313.67	-1.28	-77.55
O=C([N-]S(=O)(=O)CCOCC(F)F)C1C=CC[NH2+]C1	REAL250004966388	0	35	0.0	-59.39	308.88	-0.60	-59.99
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966389	0	44	-1.0	-46.32	345.54	1.56	-44.76
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966389	1	45	0.0	-43.85	346.62	1.83	-42.02
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966390	0	44	-1.0	-49.99	344.04	1.52	-48.47
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966390	1	45	0.0	-44.01	346.61	1.83	-42.18
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966391	0	45	0.0	-41.74	347.05	2.17	-39.57
CC1CCCC1CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004966392	0	43	0.0	-39.77	332.34	2.82	-36.95
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966393	0	45	0.0	-41.64	347.05	2.17	-39.47
CC1CCCC1CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004966394	0	41	0.0	-49.12	322.58	2.29	-46.83
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966395	0	42	-1.0	-46.05	341.14	1.60	-44.45
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966395	1	43	0.0	-45.39	342.27	1.90	-43.49
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004966396	0	43	0.0	-53.42	332.03	2.50	-50.92
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966397	0	42	0.0	-68.26	325.12	1.19	-67.07
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004966398	0	40	0.0	-48.55	319.59	1.06	-47.49
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966399	0	42	0.0	-61.43	320.40	0.94	-60.49
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004966400	0	41	0.0	-80.16	327.26	1.62	-78.54
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004966401	0	43	0.0	-45.50	334.24	2.08	-43.42
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)C1	REAL250004966402	0	43	0.0	-60.28	332.77	2.53	-57.75
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966403	0	43	0.0	-69.34	337.66	0.54	-68.80
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004966404	0	43	0.0	-61.18	338.13	1.84	-59.34
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004966405	0	43	0.0	-71.53	332.92	1.55	-69.98
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004966406	0	43	0.0	-39.87	329.79	1.75	-38.12
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004966407	0	40	0.0	-57.12	311.74	0.94	-56.18
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004966408	0	41	0.0	-44.02	319.70	2.36	-41.66
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004966409	0	41	0.0	-47.34	314.36	0.70	-46.64
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004966410	0	41	0.0	-42.96	312.27	2.31	-40.65
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004966411	0	40	0.0	-41.53	313.27	1.98	-39.55
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004966412	0	43	0.0	-66.03	331.04	2.57	-63.46
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004966413	0	39	-1.0	-55.90	318.67	2.48	-53.42
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004966414	0	39	-1.0	-56.29	323.11	2.72	-53.57
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004966415	0	39	0.0	-66.20	311.45	0.58	-65.62
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004966416	0	43	0.0	-61.30	332.04	2.56	-58.74
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966417	0	41	-1.0	-49.43	320.98	1.19	-48.24
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966417	1	42	0.0	-44.74	323.17	1.18	-43.56
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966418	0	44	-1.0	-46.33	345.56	1.56	-44.77
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966418	1	45	0.0	-44.05	346.91	1.84	-42.21
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004966419	0	42	0.0	-71.84	332.95	1.37	-70.47
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004966420	0	39	-1.0	-50.64	320.13	-3.60	-54.24
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966421	0	38	-1.0	-49.37	304.87	0.24	-49.13
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966421	1	39	0.0	-44.30	303.41	0.34	-43.96
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004966422	0	39	-1.0	-51.06	317.91	3.01	-48.05
CC1CCCC1CS(=O)(=O)[N-]C(=O)CON	REAL250004966423	0	33	-1.0	-50.72	278.73	0.07	-50.65
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004966424	0	44	-1.0	-49.93	335.50	1.67	-48.26
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004966425	0	42	-1.0	-49.10	323.09	1.22	-47.88
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004966425	1	43	0.0	-52.50	327.13	1.43	-51.07
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004966426	0	45	0.0	-73.88	354.45	2.15	-71.73
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004966427	0	36	-1.0	-47.86	295.84	0.36	-47.50
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966428	0	39	0.0	-55.57	311.69	1.66	-53.91
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004966429	0	41	0.0	-39.10	316.81	2.49	-36.61
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004966430	0	42	-1.0	-47.56	332.36	1.90	-45.66
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004966430	1	43	0.0	-48.57	333.95	2.13	-46.44
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966431	0	39	0.0	-42.40	307.10	0.61	-41.79
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966432	0	44	-1.0	-50.74	342.55	1.57	-49.17
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966432	1	45	0.0	-48.29	344.91	1.94	-46.35
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004966433	0	40	0.0	-57.38	312.71	1.84	-55.54
CC1CCCC1CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004966434	0	40	0.0	-65.99	327.36	-2.36	-68.35
CC1CCCC1CS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004966434	1	39	-1.0	-46.59	324.07	-2.76	-49.35
CC1CCCC1CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004966435	0	43	0.0	-41.42	338.93	3.29	-38.13
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004966436	0	43	0.0	-52.32	338.80	3.00	-49.32
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966437	0	42	0.0	-39.44	328.99	2.47	-36.97
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966438	0	45	0.0	-52.25	350.54	3.04	-49.21
CC1CCCC1CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004966439	0	40	0.0	-39.55	317.24	2.44	-37.11
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004966440	0	43	0.0	-40.01	332.32	2.79	-37.22
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966441	0	39	0.0	-41.77	307.03	1.63	-40.14
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966442	0	41	-1.0	-50.15	320.12	0.87	-49.28
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966442	1	42	0.0	-44.31	324.08	1.52	-42.79
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004966443	0	40	0.0	-41.74	307.38	1.78	-39.96
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004966444	0	43	0.0	-40.62	326.65	2.53	-38.09
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966445	0	41	-1.0	-49.44	320.98	1.19	-48.25
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966445	1	42	0.0	-44.40	324.08	1.52	-42.88
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966446	0	44	-1.0	-49.47	338.98	1.83	-47.64
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966446	1	45	0.0	-44.55	342.08	2.15	-42.40
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004966447	0	41	0.0	-71.42	320.09	2.41	-69.01
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004966448	0	43	0.0	-39.06	332.19	2.81	-36.25
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004966449	0	41	0.0	-64.68	318.38	1.06	-63.62
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004966449	1	40	-1.0	-52.63	315.20	-0.30	-52.93
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966450	0	39	0.0	-41.32	311.82	1.96	-39.36
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004966451	0	40	0.0	-66.23	317.56	0.94	-65.29
CCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966452	0	41	-1.0	-46.07	328.33	1.04	-45.03
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966452	1	42	0.0	-44.60	329.46	1.33	-43.27
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004966453	0	37	-1.0	-48.25	306.62	0.43	-47.82
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004966453	1	38	0.0	-40.59	313.89	1.83	-38.76
COCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966454	0	42	-1.0	-46.96	340.50	-0.68	-47.64
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966454	1	43	0.0	-46.88	341.64	-0.37	-47.25
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966455	0	39	0.0	-41.69	307.02	1.63	-40.06
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966456	0	44	-1.0	-46.08	349.83	1.82	-44.26
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966456	1	45	0.0	-44.61	350.96	2.12	-42.49
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966457	0	39	0.0	-61.29	307.34	0.47	-60.82
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004966458	0	43	0.0	-56.13	326.85	2.09	-54.04
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966459	0	39	0.0	-42.61	302.55	0.38	-42.23
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966460	0	39	0.0	-42.42	307.11	0.61	-41.81
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966461	0	45	0.0	-40.06	339.29	2.03	-38.03
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004966462	0	38	-1.0	-52.84	318.10	1.80	-51.04
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004966463	0	39	-1.0	-50.85	310.28	0.86	-49.99
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004966463	1	40	0.0	-51.52	308.96	0.90	-50.62
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004966464	0	40	-1.0	-47.87	314.47	-1.15	-49.02
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004966465	0	43	0.0	-46.34	331.46	2.57	-43.77
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004966466	0	40	-1.0	-47.81	314.63	-1.17	-48.98
CC1CCCC1CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004966467	0	40	0.0	-62.38	323.75	0.14	-62.24
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004966468	0	45	0.0	-62.92	345.55	1.54	-61.38
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966469	0	42	0.0	-65.03	329.42	1.31	-63.72
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004966470	0	42	0.0	-59.37	322.01	0.87	-58.50
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004966471	0	40	0.0	-55.13	318.31	1.82	-53.31
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966472	0	38	-1.0	-45.93	306.83	0.26	-45.67
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966472	1	39	0.0	-44.12	307.97	0.57	-43.55
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004966473	0	43	0.0	-40.48	332.86	2.36	-38.12
COCC(N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966474	0	39	-1.0	-45.18	319.80	-1.51	-46.69
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004966475	0	38	-1.0	-45.16	318.28	0.69	-44.47
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004966476	0	45	0.0	-68.92	336.39	1.71	-67.21
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004966477	0	40	0.0	-54.91	309.98	1.29	-53.62
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966478	0	40	0.0	-63.08	322.38	-0.12	-63.20
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966479	0	38	0.0	-43.32	317.57	2.45	-40.87
C#CCNCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966479	1	37	-1.0	-49.66	314.59	1.08	-48.58
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966480	0	45	0.0	-40.65	351.11	3.39	-37.26
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CCC1	REAL250004966481	0	43	0.0	-48.70	329.57	2.83	-45.87
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966482	0	42	0.0	-40.09	328.70	2.46	-37.63
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966483	0	45	0.0	-39.67	350.20	3.23	-36.44
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966484	0	43	0.0	-38.05	338.69	3.19	-34.86
CC1CCCC1CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004966485	0	43	0.0	-64.65	332.47	2.59	-62.06
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004966486	0	41	0.0	-64.70	318.52	1.05	-63.65
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004966486	1	40	-1.0	-52.50	321.22	-0.14	-52.64
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004966487	0	38	-1.0	-57.22	319.14	1.69	-55.53
CC1CCCC1CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004966488	0	43	0.0	-44.21	331.92	1.72	-42.49
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004966489	0	42	-1.0	-46.08	338.95	1.76	-44.32
CC1CCCC1CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004966489	1	43	0.0	-44.32	339.40	2.12	-42.20
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004966490	0	37	-1.0	-55.48	313.86	-0.18	-55.66
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004966491	0	41	0.0	-64.44	324.40	1.22	-63.22
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004966491	1	40	-1.0	-52.69	315.19	-0.30	-52.99
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004966492	0	42	-1.0	-50.39	333.23	1.48	-48.91
CC1CCCC1CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004966492	1	43	0.0	-47.14	329.70	2.00	-45.14
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966493	0	42	0.0	-56.36	329.08	2.34	-54.02
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966494	0	42	0.0	-40.62	324.26	2.38	-38.24
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004966495	0	40	0.0	-64.72	315.69	0.96	-63.76
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004966496	0	42	0.0	-62.63	319.07	0.87	-61.76
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004966497	0	38	-1.0	-58.94	319.00	0.83	-58.11
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966498	0	45	0.0	-66.74	354.69	3.24	-63.50
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004966499	0	37	-1.0	-47.65	306.96	0.24	-47.41
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004966499	1	38	0.0	-40.60	314.02	1.82	-38.78
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004966500	0	43	0.0	-43.50	327.96	2.63	-40.87
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004966501	0	39	-1.0	-50.63	320.13	-3.60	-54.23
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004966502	0	41	0.0	-40.20	314.53	-1.01	-41.21
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966503	0	43	0.0	-40.35	340.00	-0.27	-40.62
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004966504	0	39	-1.0	-50.08	312.33	1.18	-48.90
CC1CCCC1CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004966504	1	40	0.0	-44.56	318.65	1.46	-43.10
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966505	0	42	0.0	-67.99	328.62	1.09	-66.90
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966506	0	39	0.0	-41.89	302.47	1.41	-40.48
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCC2C)CC1	REAL250004966507	0	40	0.0	-49.61	317.76	2.57	-47.04
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966508	0	44	-1.0	-49.47	347.88	1.80	-47.67
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966508	1	45	0.0	-44.53	350.96	2.12	-42.41
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004966509	0	38	-1.0	-51.40	318.48	1.82	-49.58
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004966510	0	42	-1.0	-46.13	329.72	1.91	-44.22
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004966511	0	43	0.0	-67.53	327.84	1.35	-66.18
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004966512	0	38	0.0	-66.51	307.18	1.70	-64.81
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004966513	0	41	0.0	-66.02	322.35	2.61	-63.41
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966514	0	39	-1.0	-49.16	319.14	0.76	-48.40
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966514	1	40	0.0	-41.97	322.28	1.09	-40.88
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966515	0	39	-1.0	-52.12	312.13	-2.75	-54.87
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966516	0	39	-1.0	-52.12	312.13	-2.75	-54.87
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004966517	0	43	0.0	-61.50	332.21	2.51	-58.99
CC1CCCC1CS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004966518	0	40	0.0	-74.80	334.48	1.16	-73.64
CC1CCCC1CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004966519	0	43	0.0	-40.46	332.86	2.36	-38.10
CC1CCCC1CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004966520	0	43	0.0	-40.89	337.04	2.15	-38.74
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966521	0	44	-1.0	-51.13	335.28	1.40	-49.73
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966521	1	45	0.0	-48.45	337.66	1.75	-46.70
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004966522	0	43	0.0	-67.66	344.70	-0.03	-67.69
CC1CCCC1CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004966523	0	43	0.0	-67.31	340.38	1.79	-65.52
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004966524	0	43	0.0	-70.27	332.53	1.48	-68.79
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004966525	0	43	0.0	-53.71	332.27	1.52	-52.19
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966526	0	45	0.0	-63.94	347.87	2.12	-61.82
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004966527	0	43	0.0	-64.25	338.35	2.02	-62.23
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966528	0	42	0.0	-53.15	333.37	2.51	-50.64
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966529	0	42	-1.0	-48.74	337.31	-0.54	-49.28
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004966530	0	40	-1.0	-48.73	315.75	1.11	-47.62
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004966530	1	41	0.0	-50.75	319.19	1.36	-49.39
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004966531	0	39	0.0	-66.76	317.92	0.62	-66.14
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966532	0	43	0.0	-52.65	346.17	3.07	-49.58
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966533	0	36	-1.0	-50.82	299.64	0.77	-50.05
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004966534	0	43	0.0	-62.38	329.11	1.35	-61.03
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004966535	0	41	0.0	-68.29	323.83	1.49	-66.80
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966536	0	36	-1.0	-50.83	299.64	0.78	-50.05
CC1CCCC1CS(=O)(=O)[N-]C(=O)CCCON	REAL250004966537	0	39	-1.0	-50.64	321.18	0.62	-50.02
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966538	0	39	-1.0	-47.35	319.28	-1.44	-48.79
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966539	0	45	0.0	-41.38	342.20	1.91	-39.47
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966540	0	45	0.0	-40.24	335.15	1.79	-38.45
CC1CCCC1CS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004966541	0	39	-1.0	-53.09	310.54	1.29	-51.80
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966542	0	42	0.0	-41.75	321.00	1.18	-40.57
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966543	0	42	0.0	-41.48	325.56	1.41	-40.07
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004966544	0	43	0.0	-54.41	327.63	1.33	-53.08
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004966545	0	35	-1.0	-44.73	292.15	-0.43	-45.16
CCOCC(N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966546	0	42	-1.0	-47.45	341.14	-0.47	-47.92
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966547	0	41	-1.0	-46.06	328.33	1.04	-45.02
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966547	1	42	0.0	-44.53	329.47	1.33	-43.20
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CCCC1C	REAL250004966548	0	42	0.0	-69.79	333.80	1.15	-68.64
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004966549	0	43	0.0	-48.82	330.85	3.10	-45.72
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004966550	0	37	0.0	-63.39	295.72	0.32	-63.07
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004966551	0	43	0.0	-66.32	330.79	1.30	-65.02
CC1CCCC1CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004966552	0	41	0.0	-77.00	322.78	1.51	-75.49
CC1CCCC1CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004966553	0	41	0.0	-58.25	322.55	2.42	-55.83
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCC2C)C[NH2+]1	REAL250004966554	0	43	0.0	-58.54	328.93	2.26	-56.28
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966555	0	43	0.0	-73.02	333.16	-0.81	-73.83
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004966556	0	41	0.0	-52.61	327.61	-0.94	-53.55
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966557	0	43	0.0	-66.19	328.44	-1.06	-67.25
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004966558	0	41	0.0	-61.52	324.38	-0.83	-62.35
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004966559	0	41	0.0	-45.56	321.62	0.01	-45.55
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004966560	0	40	0.0	-71.13	319.48	-1.42	-72.55
CC(N)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966561	0	36	-1.0	-53.88	293.95	-2.49	-56.37
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966561	1	37	0.0	-49.98	297.16	-2.17	-52.15
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966562	0	42	-1.0	-51.55	330.11	-1.12	-52.67
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966562	1	43	0.0	-49.03	332.11	-0.48	-49.51
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004966563	0	43	0.0	-76.68	340.98	-0.63	-77.31
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966564	0	39	-1.0	-50.87	314.87	-1.73	-52.60
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966564	1	40	0.0	-48.46	316.01	-1.43	-49.89
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)CON	REAL250004966565	0	34	-1.0	-55.68	286.77	-1.93	-57.61
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966566	0	37	0.0	-47.28	298.17	-0.89	-48.17
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004966567	0	37	-1.0	-52.82	303.89	-1.63	-54.45
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966568	0	40	0.0	-60.32	319.73	-0.34	-60.66
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966569	0	40	0.0	-46.63	315.14	-1.39	-48.02
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004966570	0	41	0.0	-62.07	320.76	-0.15	-62.22
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966571	0	43	0.0	-43.92	337.02	0.47	-43.45
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004966572	0	41	0.0	-43.96	329.37	0.86	-43.10
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966573	0	36	-1.0	-54.03	294.25	-2.55	-56.58
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966573	1	37	0.0	-50.34	297.56	-2.24	-52.58
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966574	0	40	0.0	-46.22	315.07	-0.37	-46.59
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966575	0	42	-1.0	-51.54	330.12	-1.12	-52.66
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966575	1	43	0.0	-49.53	331.21	-0.82	-50.35
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004966576	0	41	0.0	-46.04	320.27	-0.02	-46.06
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966577	0	36	-1.0	-50.66	294.24	-2.55	-53.21
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966577	1	37	0.0	-50.15	297.55	-2.23	-52.38
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966578	0	42	-1.0	-51.49	329.72	-1.11	-52.60
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966578	1	43	0.0	-48.70	332.11	-0.47	-49.17
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966579	0	40	0.0	-45.87	319.85	-0.04	-45.91
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004966580	0	41	0.0	-70.81	325.58	-0.94	-71.75
CCCC(N)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966581	0	42	-1.0	-51.03	336.36	-0.96	-51.99
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966581	1	43	0.0	-49.18	337.50	-0.66	-49.84
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966582	0	40	0.0	-46.21	315.06	-0.37	-46.58
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966583	0	40	0.0	-66.00	315.38	-1.53	-67.53
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966584	0	40	0.0	-46.61	315.14	-1.39	-48.00
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966585	0	40	0.0	-47.06	315.15	-1.39	-48.45
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004966586	0	40	-1.0	-53.11	319.78	-1.16	-54.27
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004966586	1	41	0.0	-55.85	321.72	-0.88	-56.73
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004966587	0	41	0.0	-67.17	331.79	-1.86	-69.03
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966588	0	43	0.0	-69.86	337.46	-0.69	-70.55
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966589	0	43	0.0	-64.31	330.05	-1.13	-65.44
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966590	0	39	-1.0	-50.89	314.87	-1.72	-52.61
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966590	1	40	0.0	-48.73	316.00	-1.42	-50.15
COCC(N)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966591	0	40	-1.0	-49.93	327.84	-3.50	-53.43
CC1(C(=O)[N-]S(=O)(=O)CC2OCCC2(C)C)C[NH2+]C1	REAL250004966592	0	41	0.0	-59.54	322.27	-0.30	-59.84
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966593	0	41	0.0	-68.28	330.42	-2.11	-70.39
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966594	0	39	0.0	-47.83	325.61	0.47	-47.36
C#CCNCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966594	1	38	-1.0	-54.59	322.63	-0.92	-55.51
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966595	0	43	0.0	-44.57	336.74	0.47	-44.10
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966596	0	43	0.0	-61.14	337.12	0.35	-60.79
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966597	0	43	0.0	-45.96	333.86	0.31	-45.65
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004966598	0	41	0.0	-69.83	323.73	-1.04	-70.87
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966599	0	43	0.0	-67.26	331.67	-0.90	-68.16
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004966600	0	40	-1.0	-51.52	321.97	-0.79	-52.31
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004966600	1	41	0.0	-48.77	326.69	-0.54	-49.31
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966601	0	43	0.0	-72.80	336.66	-0.91	-73.71
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966602	0	40	0.0	-46.24	315.06	-0.35	-46.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2OCCC2(C)C)CC1	REAL250004966603	0	41	0.0	-53.94	327.25	0.58	-53.36
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004966604	0	39	0.0	-71.52	315.22	-0.30	-71.82
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966605	0	40	-1.0	-50.66	328.14	-1.21	-51.87
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966605	1	41	0.0	-46.27	330.31	-0.91	-47.18
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966606	0	40	-1.0	-55.25	323.98	-4.88	-60.13
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966607	0	40	-1.0	-55.25	323.98	-4.88	-60.13
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966608	0	43	0.0	-57.79	341.41	0.51	-57.28
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004966609	0	40	0.0	-71.76	325.95	-1.38	-73.14
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966610	0	37	-1.0	-57.34	306.98	-1.21	-58.55
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966611	0	37	-1.0	-57.20	306.98	-1.21	-58.41
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)CCCON	REAL250004966612	0	40	-1.0	-55.63	329.22	-1.37	-57.00
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966613	0	40	-1.0	-50.07	327.84	-3.50	-53.57
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966614	0	40	-1.0	-57.83	323.13	-0.48	-58.31
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966615	0	43	0.0	-45.72	333.59	-0.59	-46.31
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966616	0	43	0.0	-46.14	333.59	-0.59	-46.73
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004966617	0	36	-1.0	-49.66	300.19	-2.42	-52.08
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966618	0	42	-1.0	-51.09	336.37	-0.95	-52.04
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1OCCC1(C)C	REAL250004966618	1	43	0.0	-49.19	337.50	-0.65	-49.84
CC1(C)CCOC1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004966619	0	38	0.0	-67.90	308.34	-1.44	-69.34
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966620	0	37	0.0	-78.88	315.38	-1.23	-80.11
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)CC1	REAL250004966621	0	35	0.0	-59.75	309.83	-1.36	-61.11
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966622	0	37	0.0	-72.20	313.73	-1.35	-73.55
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966623	0	35	0.0	-67.10	306.59	-1.26	-68.36
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1CCC[NH2+]1	REAL250004966624	0	35	0.0	-53.26	303.11	-0.38	-53.64
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966625	0	34	0.0	-77.17	301.70	-1.84	-79.01
CC(N)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966626	0	30	-1.0	-55.49	276.46	-2.98	-58.47
CC([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966626	1	31	0.0	-57.66	279.77	-2.66	-60.32
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966627	0	36	-1.0	-56.02	311.94	-1.55	-57.57
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966627	1	37	0.0	-55.98	314.33	-0.90	-56.88
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966628	0	37	0.0	-82.53	323.20	-1.05	-83.58
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966629	0	33	-1.0	-55.60	297.08	-2.15	-57.75
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966629	1	34	0.0	-56.27	298.22	-1.85	-58.12
NOCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966630	0	28	-1.0	-61.02	268.99	-2.35	-63.37
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966631	0	31	0.0	-54.93	280.39	-1.32	-56.25
NC1(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)CC1	REAL250004966632	0	31	-1.0	-57.93	286.10	-2.05	-59.98
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966633	0	34	0.0	-67.12	301.95	-0.76	-67.88
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966634	0	34	0.0	-53.51	297.36	-1.81	-55.32
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1CC[NH2+]C1	REAL250004966635	0	35	0.0	-66.23	302.45	-0.62	-66.85
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966636	0	37	0.0	-51.61	319.24	0.05	-51.56
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966637	0	35	0.0	-51.59	312.06	0.26	-51.33
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966638	0	30	-1.0	-55.49	276.46	-2.97	-58.46
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966638	1	31	0.0	-57.66	279.77	-2.65	-60.31
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966639	0	34	0.0	-53.78	297.28	-0.77	-54.55
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966640	0	36	-1.0	-59.62	310.36	-1.54	-61.16
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966640	1	37	0.0	-55.99	314.34	-0.91	-56.90
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)[C@@H]1CCC[NH2+]1	REAL250004966641	0	35	0.0	-53.52	302.36	-0.43	-53.95
C[C@H](N)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966642	0	30	-1.0	-58.86	276.17	-2.90	-61.76
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966642	1	31	0.0	-57.92	279.77	-2.65	-60.57
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966643	0	36	-1.0	-59.47	309.98	-1.56	-61.03
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966643	1	37	0.0	-57.00	313.02	-1.25	-58.25
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966644	0	34	0.0	-53.60	302.07	-0.46	-54.06
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)C1	REAL250004966645	0	35	0.0	-76.80	306.52	-1.42	-78.22
CCCC(N)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966646	0	36	-1.0	-59.03	316.63	-1.42	-60.45
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966646	1	37	0.0	-56.76	319.72	-1.09	-57.85
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966647	0	34	0.0	-53.72	297.28	-0.78	-54.50
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966648	0	34	0.0	-72.52	297.60	-1.95	-74.47
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966649	0	34	0.0	-54.05	297.36	-1.80	-55.85
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966650	0	34	0.0	-53.50	297.36	-1.80	-55.30
NC1(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)CCC1	REAL250004966651	0	34	-1.0	-60.69	300.61	-1.57	-62.26
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)CCC1	REAL250004966651	1	35	0.0	-66.44	303.42	-1.33	-67.77
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966652	0	35	0.0	-73.33	314.01	-2.29	-75.62
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966653	0	37	0.0	-77.00	319.68	-1.11	-78.11
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966654	0	37	0.0	-51.03	312.63	-1.23	-52.26
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966655	0	33	-1.0	-55.64	297.09	-2.15	-57.79
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966655	1	34	0.0	-55.98	298.22	-1.84	-57.82
COCC(N)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966656	0	34	-1.0	-54.96	310.06	-3.93	-58.89
CC1(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)C[NH2+]C1	REAL250004966657	0	35	0.0	-66.26	304.96	-0.91	-67.17
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966658	0	35	0.0	-76.53	312.53	-2.55	-79.08
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966659	0	33	0.0	-55.77	307.82	0.03	-55.74
C#CCNCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966659	1	32	-1.0	-59.49	304.84	-1.34	-60.83
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966660	0	37	0.0	-52.17	318.96	0.05	-52.12
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966661	0	37	0.0	-67.64	319.34	-0.08	-67.72
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966662	0	37	0.0	-53.46	316.13	-0.10	-53.56
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)C1	REAL250004966663	0	35	0.0	-77.45	306.58	-1.43	-78.88
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966664	0	37	0.0	-73.47	313.89	-1.32	-74.79
NC(C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1)C1CC1	REAL250004966665	0	34	-1.0	-56.06	304.19	-1.21	-57.27
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1)C1CC1	REAL250004966665	1	35	0.0	-58.65	305.77	-1.11	-59.76
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966666	0	37	0.0	-78.55	318.88	-1.33	-79.88
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966667	0	34	0.0	-53.74	297.28	-0.79	-54.53
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCN2C=NN=N2)CC1	REAL250004966668	0	35	0.0	-63.48	308.54	-0.04	-63.52
O=C([N-]S(=O)(=O)CCCN1C=NN=N1)C1=CC[NH2+]C1	REAL250004966669	0	33	0.0	-79.28	297.41	-0.70	-79.98
C=CCC(N)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966670	0	34	-1.0	-55.59	310.40	-1.64	-57.23
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966670	1	35	0.0	-54.25	312.53	-1.33	-55.58
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966671	0	34	-1.0	-63.46	304.24	-5.35	-68.81
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966672	0	34	-1.0	-63.46	304.24	-5.35	-68.81
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966673	0	37	0.0	-64.72	323.63	0.09	-64.63
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966674	0	34	0.0	-77.78	308.18	-1.80	-79.58
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966675	0	31	-1.0	-61.09	289.89	-1.64	-62.73
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966676	0	31	-1.0	-62.51	289.20	-1.63	-64.14
NOCCCC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966677	0	34	-1.0	-60.48	311.44	-1.81	-62.29
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966678	0	34	-1.0	-56.99	309.54	-3.85	-60.84
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966679	0	34	-1.0	-63.03	305.35	-0.90	-63.93
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966680	0	37	0.0	-53.23	315.81	-1.00	-54.23
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966681	0	37	0.0	-52.60	315.81	-1.00	-53.60
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966682	0	30	-1.0	-54.83	282.40	-2.84	-57.67
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966683	0	36	-1.0	-55.76	318.59	-1.37	-57.13
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966683	1	37	0.0	-56.31	319.71	-1.09	-57.40
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCN1C=NN=N1	REAL250004966684	0	32	0.0	-74.63	290.56	-1.87	-76.50
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966685	0	35	-1.0	-46.38	313.49	0.28	-46.10
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966685	1	36	0.0	-45.00	314.57	0.57	-44.43
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966686	0	35	-1.0	-49.92	311.99	0.26	-49.66
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966686	1	36	0.0	-46.88	313.61	0.83	-46.05
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966687	0	36	0.0	-43.08	315.00	0.91	-42.17
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966688	0	34	0.0	-40.91	300.27	1.56	-39.35
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966689	0	36	0.0	-42.78	315.01	0.91	-41.87
O=C([N-]S(=O)(=O)CC1=CC=CS1)C12CC(C1)C[NH2+]2	REAL250004966690	0	32	0.0	-48.88	290.64	0.95	-47.93
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966691	0	33	-1.0	-46.11	309.10	0.34	-45.77
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966691	1	34	0.0	-46.63	310.23	0.63	-46.00
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966692	0	34	0.0	-56.95	301.01	1.17	-55.78
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966693	0	33	0.0	-68.84	293.08	-0.07	-68.91
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CS2)CC1	REAL250004966694	0	31	0.0	-49.55	287.53	-0.20	-49.75
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966695	0	33	0.0	-42.67	291.46	-0.13	-42.80
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C1	REAL250004966696	0	32	0.0	-79.97	295.21	0.36	-79.61
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966697	0	34	0.0	-46.45	302.32	0.82	-45.63
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C1	REAL250004966698	0	34	0.0	-60.49	305.28	1.50	-58.99
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966699	0	34	0.0	-69.91	305.62	-0.72	-70.63
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2=CC=CS2)CC1	REAL250004966700	0	34	0.0	-61.69	306.03	0.58	-61.11
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2=CC=CS2)C1	REAL250004966701	0	34	0.0	-71.82	305.44	0.51	-71.31
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966702	0	34	0.0	-40.16	296.06	0.53	-39.63
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966703	0	31	0.0	-57.93	284.29	-0.10	-58.03
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004966704	0	32	0.0	-44.18	289.84	1.51	-42.67
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966705	0	32	0.0	-47.31	287.10	-0.34	-47.65
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004966706	0	32	0.0	-42.28	284.72	1.14	-41.14
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1CCC[NH2+]1	REAL250004966707	0	31	0.0	-42.64	280.08	0.74	-41.90
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1CC[NH2+]CC1	REAL250004966708	0	34	0.0	-66.32	298.99	1.31	-65.01
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)=C1	REAL250004966709	0	30	-1.0	-55.50	291.19	1.45	-54.05
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C=C1	REAL250004966710	0	30	-1.0	-56.06	291.07	1.46	-54.60
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966711	0	30	0.0	-66.87	279.40	-0.68	-67.55
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1CCC[NH2+]C1	REAL250004966712	0	34	0.0	-61.48	298.88	1.29	-60.19
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966713	0	32	-1.0	-45.98	290.90	-0.05	-46.03
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966713	1	33	0.0	-45.46	292.03	0.26	-45.20
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966714	0	35	-1.0	-49.40	310.31	0.50	-48.90
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966714	1	36	0.0	-45.15	314.57	0.56	-44.59
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966715	0	33	0.0	-72.22	300.90	0.11	-72.11
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966716	0	30	-1.0	-49.25	290.57	-4.89	-54.14
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966717	0	29	-1.0	-49.60	272.83	-1.02	-50.62
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966717	1	30	0.0	-45.37	275.92	-0.69	-46.06
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966718	0	30	-1.0	-51.28	286.47	1.74	-49.54
NOCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966719	0	24	-1.0	-50.80	246.69	-1.20	-52.00
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966720	0	35	-1.0	-46.39	305.39	0.44	-45.95
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CCCC1	REAL250004966721	0	33	-1.0	-48.77	295.88	0.18	-48.59
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CCCC1	REAL250004966721	1	34	0.0	-52.80	299.80	0.38	-52.42
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966722	0	36	0.0	-74.21	322.40	0.89	-73.32
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CC1	REAL250004966723	0	27	-1.0	-49.78	263.42	-0.90	-50.68
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966724	0	30	0.0	-56.38	279.65	0.40	-55.98
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004966725	0	32	0.0	-43.37	290.09	1.38	-41.99
CC(N)(C(=O)[N-]S(=O)(=O)CC1=CC=CS1)C1CC1	REAL250004966726	0	33	-1.0	-48.20	299.58	0.58	-47.62
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1=CC=CS1)C1CC1	REAL250004966726	1	34	0.0	-49.12	301.90	0.87	-48.25
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966727	0	30	0.0	-43.82	275.06	-0.65	-44.47
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966728	0	35	-1.0	-47.78	311.67	0.38	-47.40
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966728	1	36	0.0	-48.71	312.59	0.64	-48.07
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1CC[NH2+]C1	REAL250004966729	0	31	0.0	-58.54	281.10	0.51	-58.03
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966730	0	31	0.0	-66.73	295.32	-3.62	-70.35
NCC(=O)NCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966730	1	30	-1.0	-46.97	292.02	-4.02	-50.99
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966731	0	34	0.0	-42.47	311.45	2.25	-40.22
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966732	0	34	0.0	-52.89	311.32	1.96	-50.93
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966733	0	33	0.0	-40.59	296.94	1.20	-39.39
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966734	0	36	0.0	-53.01	318.50	1.78	-51.23
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966735	0	31	0.0	-40.50	289.76	1.40	-39.10
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@H]1CCCC[NH2+]1	REAL250004966736	0	34	0.0	-40.97	298.96	1.58	-39.39
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966737	0	30	0.0	-42.78	274.98	0.38	-42.40
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966738	0	32	-1.0	-45.99	290.90	-0.05	-46.04
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966738	1	33	0.0	-45.47	292.03	0.26	-45.21
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@@H]1CCC[NH2+]1	REAL250004966739	0	31	0.0	-42.43	280.83	0.76	-41.67
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@@H]1CCCC[NH2+]1	REAL250004966740	0	34	0.0	-41.53	299.44	1.49	-40.04
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966741	0	32	-1.0	-49.38	288.94	-0.07	-49.45
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966741	1	33	0.0	-45.66	292.04	0.25	-45.41
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966742	0	35	-1.0	-49.39	306.94	0.57	-48.82
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966742	1	36	0.0	-45.78	310.05	0.89	-44.89
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004966743	0	32	0.0	-71.02	293.01	1.35	-69.67
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966744	0	34	0.0	-40.38	300.52	1.62	-38.76
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1C[NH2+]CCO1	REAL250004966745	0	32	0.0	-64.90	291.06	0.01	-64.89
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1CNCCO1	REAL250004966745	1	31	-1.0	-52.26	287.88	-1.34	-53.60
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966746	0	30	0.0	-42.50	279.77	0.69	-41.81
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C1	REAL250004966747	0	31	0.0	-66.58	284.21	-0.27	-66.85
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966748	0	32	-1.0	-46.14	296.29	-0.22	-46.36
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966748	1	33	0.0	-45.79	297.42	0.07	-45.72
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1CSCN1	REAL250004966749	0	28	-1.0	-47.66	279.50	-0.79	-48.45
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1CSC[NH2+]1	REAL250004966749	1	29	0.0	-41.98	281.85	0.56	-41.42
COCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966750	0	33	-1.0	-47.03	308.46	-1.94	-48.97
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966750	1	34	0.0	-48.09	309.59	-1.63	-49.72
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966751	0	30	0.0	-42.80	274.97	0.37	-42.43
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966752	0	35	-1.0	-46.20	317.78	0.56	-45.64
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966752	1	36	0.0	-45.83	318.92	0.85	-44.98
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966753	0	30	0.0	-61.97	275.30	-0.79	-62.76
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CC[NH2+]C1	REAL250004966754	0	34	0.0	-51.85	300.08	1.10	-50.75
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966755	0	30	0.0	-43.82	275.06	-0.66	-44.48
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966756	0	30	0.0	-43.54	275.06	-0.66	-44.20
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966757	0	36	0.0	-42.56	310.16	0.66	-41.90
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C=N1	REAL250004966758	0	29	-1.0	-52.77	286.05	0.54	-52.23
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CCC1	REAL250004966759	0	30	-1.0	-50.95	278.30	-0.41	-51.36
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CCC1	REAL250004966759	1	31	0.0	-52.61	281.12	-0.17	-52.78
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1COCCN1	REAL250004966760	0	31	-1.0	-47.80	287.15	-2.20	-50.00
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CCC[NH2+]1	REAL250004966761	0	34	0.0	-46.79	299.41	1.31	-45.48
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@@H]1COCCN1	REAL250004966762	0	31	-1.0	-47.68	287.16	-2.20	-49.88
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966763	0	31	0.0	-63.02	291.71	-1.13	-64.15
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966764	0	36	0.0	-63.48	313.51	0.28	-63.20
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966765	0	33	0.0	-65.69	297.38	0.05	-65.64
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966766	0	33	0.0	-60.25	289.97	-0.39	-60.64
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1(F)CC[NH2+]C1	REAL250004966767	0	31	0.0	-58.09	287.41	0.61	-57.48
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966768	0	29	-1.0	-49.67	272.83	-1.02	-50.69
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966768	1	30	0.0	-45.24	275.92	-0.69	-45.93
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1=CC=CS1)C1CC1	REAL250004966769	0	34	0.0	-41.56	300.81	1.09	-40.47
COCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966770	0	30	-1.0	-45.38	287.76	-2.77	-48.15
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966771	0	29	-1.0	-48.14	285.12	-0.78	-48.92
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966772	0	36	0.0	-69.54	304.35	0.45	-69.09
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C[NH2+]C1	REAL250004966773	0	31	0.0	-50.28	283.24	0.23	-50.05
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966774	0	31	0.0	-65.68	288.02	-1.33	-67.01
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966775	0	29	0.0	-44.24	285.52	1.19	-43.05
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966775	1	28	-1.0	-49.45	282.54	-0.18	-49.63
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966776	0	36	0.0	-41.82	319.06	2.13	-39.69
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CCC1	REAL250004966777	0	34	0.0	-49.95	299.15	1.55	-48.40
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966778	0	33	0.0	-41.15	296.65	1.20	-39.95
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966779	0	36	0.0	-40.83	318.15	1.96	-38.87
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966780	0	34	0.0	-39.08	306.64	1.93	-37.15
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966781	0	34	0.0	-65.20	300.42	1.32	-63.88
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@@H]1C[NH2+]CCO1	REAL250004966782	0	32	0.0	-64.61	291.06	0.01	-64.60
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@@H]1CNCCO1	REAL250004966782	1	31	-1.0	-52.25	287.88	-1.35	-53.60
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)=N1	REAL250004966783	0	29	-1.0	-57.21	287.10	0.43	-56.78
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CS2)CCC1	REAL250004966784	0	34	0.0	-45.40	299.87	0.46	-44.94
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966785	0	33	-1.0	-49.48	305.89	0.48	-49.00
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966785	1	34	0.0	-45.61	307.36	0.86	-44.75
NC1=CN=C(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C=N1	REAL250004966786	0	28	-1.0	-55.52	281.81	-1.44	-56.96
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@H]1C[NH2+]CCO1	REAL250004966787	0	32	0.0	-64.93	291.05	0.01	-64.92
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@H]1CNCCO1	REAL250004966787	1	31	-1.0	-52.44	287.87	-1.35	-53.79
NC(C(=O)[N-]S(=O)(=O)CC1=CC=CS1)C1CCC1	REAL250004966788	0	33	-1.0	-46.70	301.26	0.29	-46.41
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CS1)C1CCC1	REAL250004966788	1	34	0.0	-46.56	303.79	0.64	-45.92
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966789	0	33	0.0	-57.12	297.04	1.08	-56.04
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966790	0	33	0.0	-42.40	293.78	1.04	-41.36
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C1	REAL250004966791	0	31	0.0	-65.29	283.70	-0.30	-65.59
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966792	0	33	0.0	-63.11	291.59	-0.16	-63.27
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)N=C1	REAL250004966793	0	29	-1.0	-58.78	286.96	-0.43	-59.21
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966794	0	36	0.0	-67.11	322.64	1.98	-65.13
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@@H]1CSCN1	REAL250004966795	0	28	-1.0	-47.69	279.49	-0.79	-48.48
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@@H]1CSC[NH2+]1	REAL250004966795	1	29	0.0	-41.99	281.86	0.56	-41.43
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966796	0	34	0.0	-44.73	295.88	1.39	-43.34
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966797	0	30	-1.0	-49.02	290.56	-4.89	-53.91
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966798	0	32	0.0	-40.26	287.15	-2.09	-42.35
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966799	0	34	0.0	-41.50	307.96	-1.53	-43.03
NC(C(=O)[N-]S(=O)(=O)CC1=CC=CS1)C1CC1	REAL250004966800	0	30	-1.0	-47.09	285.67	-0.29	-47.38
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CS1)C1CC1	REAL250004966800	1	31	0.0	-48.25	283.47	0.04	-48.21
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966801	0	33	0.0	-68.49	296.58	-0.17	-68.66
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966802	0	30	0.0	-42.78	274.98	0.38	-42.40
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CC1	REAL250004966803	0	31	0.0	-50.07	285.69	1.30	-48.77
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966804	0	35	-1.0	-49.45	315.83	0.52	-48.93
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966804	1	36	0.0	-45.64	318.91	0.85	-44.79
NC1=CC(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)=CC=N1	REAL250004966805	0	29	-1.0	-51.30	286.43	0.56	-50.74
CC1(C(N)C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CC1	REAL250004966806	0	33	-1.0	-46.20	297.67	0.65	-45.55
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C1	REAL250004966807	0	34	0.0	-69.59	301.35	0.33	-69.26
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1=CC[NH2+]C1	REAL250004966808	0	29	0.0	-66.88	275.11	0.46	-66.42
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1=CCC[NH2+]C1	REAL250004966809	0	32	0.0	-66.07	290.30	1.36	-64.71
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966810	0	30	-1.0	-49.29	286.08	-0.49	-49.78
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966810	1	31	0.0	-43.20	290.23	-0.17	-43.37
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966811	0	30	-1.0	-48.27	282.03	-3.96	-52.23
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966812	0	30	-1.0	-48.27	282.03	-3.96	-52.23
O=C([N-]S(=O)(=O)CC1=CC=CS1)[C@H]1CCC[NH2+]C1	REAL250004966813	0	34	0.0	-58.34	299.01	1.26	-57.08
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966814	0	31	0.0	-75.25	302.43	-0.10	-75.35
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1=CC=CS1)C1CC1	REAL250004966815	0	34	0.0	-41.85	305.00	0.89	-40.96
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1=CC=CS1)C1CC1	REAL250004966816	0	34	0.0	-42.20	304.99	0.89	-41.31
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966817	0	35	-1.0	-51.12	303.26	0.13	-50.99
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966817	1	36	0.0	-48.96	305.61	0.49	-48.47
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966818	0	34	0.0	-68.15	312.66	-1.29	-69.44
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966819	0	34	0.0	-67.68	308.34	0.52	-67.16
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C1	REAL250004966820	0	34	0.0	-70.12	305.04	0.44	-69.68
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CCC1	REAL250004966821	0	34	0.0	-56.42	302.07	0.32	-56.10
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966822	0	36	0.0	-64.32	315.83	0.86	-63.46
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2=CC=CS2)CC1	REAL250004966823	0	34	0.0	-64.76	306.31	0.76	-64.00
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966824	0	33	0.0	-54.01	301.33	1.25	-52.76
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966825	0	33	-1.0	-52.11	303.31	-1.85	-53.96
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CC=CC1	REAL250004966826	0	31	-1.0	-48.47	288.44	0.06	-48.41
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CC=CC1	REAL250004966826	1	32	0.0	-51.13	291.75	0.32	-50.81
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966827	0	30	0.0	-67.49	285.88	-0.64	-68.13
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966828	0	34	0.0	-53.60	314.13	1.80	-51.80
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966829	0	27	-1.0	-52.46	266.90	-0.48	-52.94
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966830	0	34	0.0	-60.06	300.44	0.29	-59.77
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CS3)C[C@@H]12	REAL250004966831	0	32	0.0	-68.83	296.50	0.45	-68.38
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966832	0	27	-1.0	-51.04	267.59	-0.49	-51.53
NOCCCC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966833	0	30	-1.0	-50.68	289.14	-0.65	-51.33
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966834	0	30	-1.0	-47.36	287.24	-2.70	-50.06
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966835	0	36	0.0	-42.53	310.16	0.66	-41.87
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966836	0	36	0.0	-41.51	307.66	0.75	-40.76
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966837	0	30	-1.0	-52.77	283.05	0.25	-52.52
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966838	0	33	0.0	-42.91	293.51	0.15	-42.76
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966839	0	33	0.0	-42.60	293.51	0.15	-42.45
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966840	0	34	0.0	-55.20	300.42	0.31	-54.89
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966841	0	26	-1.0	-42.99	260.64	-1.68	-44.67
CCOCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966842	0	33	-1.0	-45.58	309.61	-1.79	-47.37
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966843	0	32	-1.0	-49.50	294.33	-0.26	-49.76
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966843	1	33	0.0	-45.61	297.42	0.07	-45.54
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966844	0	33	0.0	-61.19	301.75	-0.11	-61.30
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966845	0	34	0.0	-48.87	300.87	0.78	-48.09
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CS1	REAL250004966846	0	28	0.0	-64.10	268.25	-0.72	-64.82
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)CC([NH3+])C1	REAL250004966847	0	34	0.0	-68.37	302.83	0.24	-68.13
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CS3)C[C@H]12	REAL250004966848	0	32	0.0	-76.76	295.28	0.49	-76.27
O=C([N-]S(=O)(=O)CC1=CC=CS1)C1C=CC[NH2+]C1	REAL250004966849	0	32	0.0	-58.91	290.58	1.15	-57.76
CC1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CS2)C[NH2+]1	REAL250004966850	0	34	0.0	-56.51	300.86	1.18	-55.33
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004966851	0	44	-1.0	-45.23	362.17	1.87	-43.36
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004966851	1	45	0.0	-43.85	363.24	2.14	-41.71
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004966852	0	44	-1.0	-48.51	360.14	1.81	-46.70
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004966852	1	45	0.0	-43.82	363.24	2.14	-41.68
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC	REAL250004966853	0	45	0.0	-41.45	363.68	2.48	-38.97
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004966854	0	43	0.0	-39.49	348.94	3.13	-36.36
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC	REAL250004966855	0	45	0.0	-41.56	363.68	2.48	-39.08
C=CCCCCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004966856	0	41	0.0	-49.19	339.25	2.58	-46.61
C=CCCCCCS(=O)(=O)[N-]C(=O)C(N)CCC=C	REAL250004966857	0	42	-1.0	-44.82	357.76	1.91	-42.91
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC=C	REAL250004966857	1	43	0.0	-45.24	358.89	2.21	-43.03
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004966858	0	43	0.0	-56.21	344.89	2.66	-53.55
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004966859	0	42	0.0	-67.68	341.75	1.50	-66.18
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004966860	0	40	0.0	-48.15	336.20	1.37	-46.78
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004966861	0	42	0.0	-61.08	337.03	1.25	-59.83
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004966862	0	41	0.0	-79.59	343.88	1.93	-77.66
C=CCCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004966863	0	43	0.0	-45.45	350.74	2.37	-43.08
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004966864	0	43	0.0	-59.66	353.95	3.08	-56.58
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004966865	0	43	0.0	-56.79	352.86	0.81	-55.98
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004966866	0	43	0.0	-58.75	354.85	2.08	-56.67
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004966867	0	43	0.0	-70.64	354.11	2.08	-68.56
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004966868	0	43	0.0	-39.65	344.74	2.10	-37.55
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004966869	0	40	0.0	-56.61	332.96	1.47	-55.14
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004966870	0	41	0.0	-44.12	334.72	2.70	-41.42
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004966871	0	41	0.0	-47.48	335.84	1.23	-46.25
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004966872	0	41	0.0	-44.35	333.31	2.61	-41.74
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004966873	0	40	0.0	-41.37	329.44	2.32	-39.05
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004966874	0	43	0.0	-65.70	347.67	2.90	-62.80
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004966875	0	39	-1.0	-54.44	339.86	3.02	-51.42
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004966876	0	39	-1.0	-54.96	339.73	3.03	-51.93
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004966877	0	39	0.0	-65.78	328.07	0.89	-64.89
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004966878	0	43	0.0	-61.10	347.53	2.86	-58.24
C=CCCCCCS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004966879	0	41	-1.0	-44.89	339.57	1.52	-43.37
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004966879	1	42	0.0	-44.85	339.79	1.49	-43.36
C=CCCCCCS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004966880	0	44	-1.0	-45.25	362.15	1.85	-43.40
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004966880	1	45	0.0	-45.61	362.28	2.40	-43.21
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004966881	0	42	0.0	-71.28	349.57	1.68	-69.60
C=CCCCCCS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004966882	0	39	-1.0	-47.99	339.23	-3.31	-51.30
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC	REAL250004966883	0	38	-1.0	-44.94	323.45	0.57	-44.37
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250004966883	1	39	0.0	-44.19	324.59	0.88	-43.31
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004966884	0	39	-1.0	-50.19	335.14	3.32	-46.87
C=CCCCCCS(=O)(=O)[N-]C(=O)CON	REAL250004966885	0	33	-1.0	-49.90	295.35	0.38	-49.52
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004966886	0	44	-1.0	-45.19	354.08	2.01	-43.18
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004966887	0	42	-1.0	-50.85	344.46	1.76	-49.09
C=CCCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004966887	1	43	0.0	-52.16	348.48	1.96	-50.20
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004966888	0	45	0.0	-73.31	371.07	2.46	-70.85
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004966889	0	36	-1.0	-48.41	312.07	0.67	-47.74
C=CCCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250004966890	0	39	0.0	-55.27	328.31	1.97	-53.30
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004966891	0	41	0.0	-42.29	338.80	2.94	-39.35
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004966892	0	42	-1.0	-50.08	346.94	2.09	-47.99
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004966892	1	43	0.0	-48.77	350.56	2.44	-46.33
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004966893	0	39	0.0	-42.38	323.73	0.92	-41.46
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(N)CCC	REAL250004966894	0	44	-1.0	-46.65	360.58	2.00	-44.65
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])CCC	REAL250004966894	1	45	0.0	-48.23	361.53	2.25	-45.98
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004966895	0	40	0.0	-54.53	328.82	2.10	-52.43
C=CCCCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004966896	0	40	0.0	-65.64	343.99	-2.05	-67.69
C=CCCCCCS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004966896	1	39	-1.0	-45.72	340.69	-2.45	-48.17
C=CCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004966897	0	43	0.0	-41.25	360.11	3.82	-37.43
C=CCCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004966898	0	43	0.0	-51.77	359.98	3.54	-48.23
C=CCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004966899	0	42	0.0	-39.39	345.61	2.77	-36.62
C=CCCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004966900	0	45	0.0	-51.92	367.17	3.35	-48.57
C=CCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004966901	0	40	0.0	-39.32	338.43	2.98	-36.34
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004966902	0	43	0.0	-39.91	347.64	3.16	-36.75
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250004966903	0	39	0.0	-41.68	323.65	1.95	-39.73
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004966904	0	41	-1.0	-45.47	338.68	1.19	-44.28
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004966904	1	42	0.0	-44.86	339.80	1.49	-43.37
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004966905	0	40	0.0	-41.48	328.76	2.32	-39.16
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004966906	0	43	0.0	-39.95	347.63	3.16	-36.79
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004966907	0	41	-1.0	-45.40	338.31	1.19	-44.21
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004966907	1	42	0.0	-44.38	340.70	1.82	-42.56
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC	REAL250004966908	0	44	-1.0	-48.37	355.60	2.14	-46.23
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004966908	1	45	0.0	-44.44	358.70	2.46	-41.98
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004966909	0	41	0.0	-70.53	341.56	2.94	-67.59
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004966910	0	43	0.0	-38.95	349.19	3.20	-35.75
C=CCCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004966911	0	41	0.0	-64.31	339.72	1.59	-62.72
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004966911	1	40	-1.0	-51.37	336.55	0.23	-51.14
C=CCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC	REAL250004966912	0	39	0.0	-41.28	328.44	2.27	-39.01
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004966913	0	40	0.0	-65.78	332.88	1.30	-64.48
C=CCCCCCS(=O)(=O)[N-]C(=O)C(N)CCC	REAL250004966914	0	41	-1.0	-48.39	343.00	1.32	-47.07
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC	REAL250004966914	1	42	0.0	-44.52	346.08	1.65	-42.87
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004966915	0	37	-1.0	-43.38	327.24	0.73	-42.65
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004966915	1	38	0.0	-40.74	330.52	2.13	-38.61
C=CCCCCCS(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250004966916	0	42	-1.0	-45.87	357.13	-0.37	-46.24
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004966916	1	43	0.0	-46.69	358.26	-0.06	-46.75
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250004966917	0	39	0.0	-41.70	323.64	1.95	-39.75
C=CCCCCCS(=O)(=O)[N-]C(=O)C(N)CCCC	REAL250004966918	0	44	-1.0	-44.96	366.45	2.13	-42.83
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC	REAL250004966918	1	45	0.0	-44.48	367.58	2.43	-42.05
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004966919	0	39	0.0	-61.03	323.96	0.78	-60.25
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004966920	0	43	0.0	-55.61	348.20	2.61	-53.00
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004966921	0	39	0.0	-42.38	323.72	0.92	-41.46
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004966922	0	39	0.0	-42.45	323.73	0.92	-41.53
C=CCCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004966923	0	45	0.0	-40.01	356.33	2.32	-37.69
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004966924	0	38	-1.0	-51.77	334.72	2.11	-49.66
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004966925	0	39	-1.0	-47.12	328.36	1.14	-45.98
C=CCCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004966925	1	40	0.0	-51.28	330.31	1.42	-49.86
C=CCCCCCS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004966926	0	40	-1.0	-47.14	336.52	-0.57	-47.71
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004966927	0	43	0.0	-47.21	347.67	3.06	-44.15
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004966928	0	40	-1.0	-46.70	335.81	-0.63	-47.33
C=CCCCCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004966929	0	40	0.0	-62.02	340.37	0.45	-61.57
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004966930	0	45	0.0	-62.49	362.17	1.86	-60.63
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004966931	0	42	0.0	-64.54	346.04	1.62	-62.92
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004966932	0	42	0.0	-40.48	338.93	1.48	-39.00
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004966933	0	40	0.0	-56.65	335.59	2.15	-54.50
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC	REAL250004966934	0	38	-1.0	-48.39	321.50	0.55	-47.84
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250004966934	1	39	0.0	-44.24	324.58	0.88	-43.36
C=CCCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004966935	0	43	0.0	-40.34	349.48	2.67	-37.67
C=CCCCCCS(=O)(=O)[N-]C(=O)C(N)COC	REAL250004966936	0	39	-1.0	-44.19	336.42	-1.20	-45.39
C=CCCCCCS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004966937	0	38	-1.0	-44.31	334.90	1.00	-43.31
C=CCCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004966938	0	45	0.0	-68.36	353.02	2.01	-66.35
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004966939	0	40	0.0	-54.52	331.33	1.82	-52.70
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004966940	0	40	0.0	-63.09	339.00	0.19	-62.90
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCCCC=C	REAL250004966941	0	38	0.0	-43.35	334.19	2.76	-40.59
C#CCNCC(=O)[N-]S(=O)(=O)CCCCCC=C	REAL250004966941	1	37	-1.0	-48.52	331.21	1.39	-47.13
C=CCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004966942	0	45	0.0	-40.66	367.73	3.70	-36.96
C=CCCCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004966943	0	43	0.0	-48.74	346.20	3.14	-45.60
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]CC	REAL250004966944	0	42	0.0	-40.03	345.33	2.78	-37.25
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]CCC	REAL250004966945	0	45	0.0	-39.70	366.83	3.55	-36.15
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004966946	0	43	0.0	-37.97	355.31	3.50	-34.47
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004966947	0	43	0.0	-64.08	349.08	2.89	-61.19
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004966948	0	41	0.0	-64.31	339.72	1.59	-62.72
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004966948	1	40	-1.0	-51.50	336.54	0.23	-51.27
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004966949	0	38	-1.0	-55.89	335.76	2.00	-53.89
C=CCCCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004966950	0	43	0.0	-43.23	347.32	1.97	-41.26
C=CCCCCCS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004966951	0	42	-1.0	-48.26	354.56	2.06	-46.20
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004966951	1	43	0.0	-44.23	356.02	2.43	-41.80
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004966952	0	37	-1.0	-54.22	330.48	0.13	-54.09
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004966953	0	41	0.0	-64.30	339.72	1.59	-62.71
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004966953	1	40	-1.0	-51.51	336.54	0.23	-51.28
C=CCCCCCS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004966954	0	42	-1.0	-48.76	349.44	1.87	-46.89
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004966954	1	43	0.0	-45.23	352.49	2.23	-43.00
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004966955	0	42	0.0	-56.02	345.71	2.65	-53.37
C=CCCCCCS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250004966956	0	42	0.0	-40.61	340.88	2.69	-37.92
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004966957	0	40	0.0	-65.73	332.95	1.30	-64.43
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004966958	0	42	0.0	-62.09	340.26	1.40	-60.69
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004966959	0	38	-1.0	-57.41	335.62	1.14	-56.27
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004966960	0	45	0.0	-66.14	371.31	3.56	-62.58
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004966961	0	37	-1.0	-42.67	326.04	0.76	-41.91
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004966961	1	38	0.0	-39.60	330.74	2.17	-37.43
C=CCCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004966962	0	43	0.0	-43.48	344.58	2.94	-40.54
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004966963	0	39	-1.0	-49.69	336.76	-3.29	-52.98
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004966964	0	41	0.0	-39.83	335.83	-0.52	-40.35
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004966965	0	43	0.0	-40.32	356.62	0.04	-40.28
C=CCCCCCS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004966966	0	39	-1.0	-48.94	328.96	1.49	-47.45
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004966966	1	40	0.0	-44.49	335.28	1.77	-42.72
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004966967	0	42	0.0	-67.38	345.25	1.40	-65.98
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250004966968	0	39	0.0	-41.72	323.65	1.94	-39.78
C=CCCCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250004966969	0	40	0.0	-49.46	336.55	2.43	-47.03
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H](N)CCCC	REAL250004966970	0	44	-1.0	-44.98	366.45	2.13	-42.85
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCCC	REAL250004966970	1	45	0.0	-44.52	367.58	2.43	-42.09
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004966971	0	38	-1.0	-50.34	335.10	2.13	-48.21
C=CCCCCCS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004966972	0	42	-1.0	-45.92	351.86	1.60	-44.32
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004966973	0	43	0.0	-66.84	349.32	1.88	-64.96
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004966974	0	38	0.0	-66.25	323.78	2.03	-64.22
C=CCCCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004966975	0	41	0.0	-65.81	338.97	2.92	-62.89
C=CCCCCCS(=O)(=O)[N-]C(=O)C(N)CC=C	REAL250004966976	0	39	-1.0	-47.94	335.76	1.07	-46.87
C=CCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC=C	REAL250004966976	1	40	0.0	-42.01	338.90	1.40	-40.61
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004966977	0	39	-1.0	-47.06	330.70	-2.38	-49.44
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004966978	0	39	-1.0	-47.06	330.70	-2.38	-49.44
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004966979	0	43	0.0	-61.19	347.53	2.87	-58.32
C=CCCCCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004966980	0	40	0.0	-74.42	351.10	1.47	-72.95
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004966981	0	43	0.0	-40.36	349.47	2.67	-37.69
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004966982	0	43	0.0	-40.38	349.97	2.65	-37.73
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004966983	0	44	-1.0	-46.95	353.36	1.80	-45.15
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004966983	1	45	0.0	-48.47	353.97	2.03	-46.44
C=CCCCCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004966984	0	43	0.0	-67.17	361.33	0.28	-66.89
C=CCCCCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004966985	0	43	0.0	-66.99	357.01	2.10	-64.89
C=CCCCCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004966986	0	43	0.0	-69.46	353.71	2.01	-67.45
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004966987	0	43	0.0	-53.33	348.90	1.83	-51.50
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250004966988	0	45	0.0	-63.48	364.49	2.43	-61.05
C=CCCCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004966989	0	43	0.0	-63.74	354.97	2.33	-61.41
C=CCCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC	REAL250004966990	0	42	0.0	-52.86	350.00	2.82	-50.04
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004966991	0	42	-1.0	-51.01	351.98	-0.28	-51.29
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004966992	0	40	-1.0	-47.34	337.11	1.63	-45.71
C=CCCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004966992	1	41	0.0	-50.53	340.53	1.88	-48.65
C=CCCCCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004966993	0	39	0.0	-66.37	334.54	0.93	-65.44
C=CCCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC=C	REAL250004966994	0	43	0.0	-52.38	362.79	3.38	-49.00
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004966995	0	36	-1.0	-49.91	316.26	1.08	-48.83
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004966996	0	43	0.0	-60.47	350.43	1.82	-58.65
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004966997	0	41	0.0	-67.67	345.19	2.02	-65.65
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004966998	0	36	-1.0	-49.89	316.26	1.09	-48.80
C=CCCCCCS(=O)(=O)[N-]C(=O)CCCON	REAL250004966999	0	39	-1.0	-49.55	337.81	0.93	-48.62
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250004967000	0	39	-1.0	-44.17	336.42	-1.20	-45.37
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004967001	0	45	0.0	-41.26	358.83	2.22	-39.04
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004967002	0	45	0.0	-40.04	356.33	2.32	-37.72
C=CCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004967003	0	39	-1.0	-51.86	331.72	1.83	-50.03
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004967004	0	42	0.0	-41.41	342.17	1.72	-39.69
C=CCCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004967005	0	42	0.0	-41.42	342.18	1.72	-39.70
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004967006	0	43	0.0	-50.55	349.83	1.84	-48.71
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004967007	0	35	-1.0	-41.86	309.31	-0.11	-41.97
C=CCCCCCS(=O)(=O)[N-]C(=O)C(N)COCC	REAL250004967008	0	42	-1.0	-46.33	357.76	-0.16	-46.49
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H](N)CCC	REAL250004967009	0	41	-1.0	-44.99	344.95	1.35	-43.64
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC	REAL250004967009	1	42	0.0	-44.54	346.08	1.65	-42.89
C=CCCCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004967010	0	42	0.0	-69.32	350.42	1.46	-67.86
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004967011	0	43	0.0	-48.50	349.89	2.33	-46.17
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004967012	0	37	0.0	-62.91	316.92	0.85	-62.06
C=CCCCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004967013	0	43	0.0	-67.18	351.50	1.81	-65.37
C=CCCCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004967014	0	41	0.0	-76.13	343.94	2.05	-74.08
C=CCCCCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004967015	0	41	0.0	-57.96	339.15	2.73	-55.23
C=CCCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004967016	0	43	0.0	-57.93	350.13	2.81	-55.12
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967017	0	38	-1.0	-44.90	324.84	0.43	-44.47
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967017	1	39	0.0	-44.55	325.86	0.71	-43.84
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967018	0	38	-1.0	-48.19	322.76	0.39	-47.80
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967018	1	39	0.0	-46.05	324.91	0.97	-45.08
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967019	0	39	0.0	-42.09	326.31	1.06	-41.03
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967020	0	37	0.0	-40.63	311.82	1.64	-38.99
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967021	0	39	0.0	-42.01	326.31	1.06	-40.95
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C12CC(C1)C[NH2+]2	REAL250004967022	0	35	0.0	-50.26	301.94	1.15	-49.11
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967023	0	36	-1.0	-44.66	320.40	0.48	-44.18
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967023	1	37	0.0	-46.02	321.53	0.78	-45.24
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967024	0	37	0.0	-56.40	307.57	1.23	-55.17
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967025	0	36	0.0	-67.76	304.39	0.08	-67.68
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004967026	0	34	0.0	-48.34	298.82	-0.05	-48.39
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967027	0	36	0.0	-60.77	302.72	-0.05	-60.82
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004967028	0	35	0.0	-80.09	306.51	0.51	-79.58
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967029	0	37	0.0	-45.70	313.41	0.94	-44.76
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004967030	0	37	0.0	-59.72	316.58	1.65	-58.07
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004967031	0	37	0.0	-60.45	317.32	0.72	-59.73
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004967032	0	37	0.0	-70.69	316.75	0.66	-70.03
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967033	0	37	0.0	-40.99	307.32	0.69	-40.30
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967034	0	34	0.0	-56.44	295.64	0.05	-56.39
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004967035	0	35	0.0	-43.85	300.86	1.64	-42.21
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967036	0	35	0.0	-49.54	298.49	-0.21	-49.75
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004967037	0	35	0.0	-40.26	294.26	1.38	-38.88
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCC[NH2+]1	REAL250004967038	0	34	0.0	-41.91	292.15	0.92	-40.99
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC[NH2+]CC1	REAL250004967039	0	37	0.0	-65.81	310.29	1.46	-64.35
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967040	0	33	0.0	-65.90	290.71	-0.54	-66.44
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCC[NH2+]C1	REAL250004967041	0	37	0.0	-61.79	310.21	1.43	-60.36
CC(N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967042	0	29	-1.0	-47.79	265.46	-1.68	-49.47
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967042	1	30	0.0	-46.46	268.77	-1.36	-47.82
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967043	0	35	-1.0	-47.88	300.25	0.07	-47.81
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967043	1	36	0.0	-45.27	302.43	0.06	-45.21
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967044	0	38	-1.0	-47.51	321.61	0.66	-46.85
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967044	1	39	0.0	-46.06	324.91	0.97	-45.09
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967045	0	36	0.0	-71.23	312.21	0.25	-70.98
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967046	0	33	-1.0	-47.82	301.87	-4.74	-52.56
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967047	0	32	-1.0	-48.01	284.12	-0.88	-48.89
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967047	1	33	0.0	-44.69	287.26	-0.54	-45.23
NOCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967048	0	27	-1.0	-49.95	257.99	-1.05	-51.00
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967049	0	30	0.0	-43.39	269.40	-0.01	-43.40
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967050	0	38	-1.0	-44.76	316.76	0.58	-44.18
NC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCCC1	REAL250004967051	0	36	-1.0	-50.30	307.14	0.34	-49.96
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCCC1	REAL250004967051	1	37	0.0	-53.44	311.15	0.53	-52.91
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967052	0	39	0.0	-73.16	333.70	1.03	-72.13
NC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004967053	0	30	-1.0	-48.17	274.76	-0.75	-48.92
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967054	0	33	0.0	-55.70	290.95	0.54	-55.16
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004967055	0	35	0.0	-42.82	301.42	1.52	-41.30
CC(N)(C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004967056	0	36	-1.0	-48.61	310.96	0.66	-47.95
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004967056	1	37	0.0	-50.17	313.20	1.01	-49.16
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967057	0	33	0.0	-42.73	286.36	-0.51	-43.24
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967058	0	38	-1.0	-46.55	323.22	0.58	-45.97
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967058	1	39	0.0	-49.89	324.16	0.83	-49.06
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC[NH2+]C1	REAL250004967059	0	34	0.0	-57.74	292.47	0.66	-57.08
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967060	0	34	0.0	-65.66	306.62	-3.47	-69.13
NCC(=O)NCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967060	1	33	-1.0	-45.48	303.32	-3.88	-49.36
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967061	0	37	0.0	-42.11	322.75	2.40	-39.71
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967062	0	37	0.0	-52.32	322.62	2.11	-50.21
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967063	0	36	0.0	-40.14	308.25	1.36	-38.78
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967064	0	39	0.0	-52.41	329.80	1.93	-50.48
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967065	0	34	0.0	-40.10	301.11	1.55	-38.55
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967066	0	29	-1.0	-44.42	265.50	-1.68	-46.10
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967066	1	30	0.0	-46.46	268.76	-1.36	-47.82
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@H]1CCCC[NH2+]1	REAL250004967067	0	37	0.0	-40.43	310.33	1.73	-38.70
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967068	0	33	0.0	-42.27	286.27	0.51	-41.76
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967069	0	35	-1.0	-45.03	301.33	-0.23	-45.26
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967069	1	36	0.0	-44.89	303.34	0.40	-44.49
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1CCC[NH2+]1	REAL250004967070	0	34	0.0	-42.09	291.34	0.88	-41.21
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1CCCC[NH2+]1	REAL250004967071	0	37	0.0	-40.45	310.32	1.73	-38.72
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967072	0	29	-1.0	-47.60	265.15	-1.61	-49.21
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967072	1	30	0.0	-46.47	268.77	-1.36	-47.83
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967073	0	35	-1.0	-48.48	298.96	-0.27	-48.75
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967073	1	36	0.0	-45.38	302.01	0.06	-45.32
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967074	0	38	-1.0	-47.96	318.23	0.72	-47.24
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967074	1	39	0.0	-45.02	321.33	1.03	-43.99
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004967075	0	35	0.0	-70.65	304.20	1.51	-69.14
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967076	0	37	0.0	-39.99	311.58	1.70	-38.29
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1C[NH2+]CCO1	REAL250004967077	0	35	0.0	-65.13	302.40	0.16	-64.97
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1CNCCO1	REAL250004967077	1	34	-1.0	-51.16	299.18	-1.20	-52.36
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967078	0	33	0.0	-42.10	291.08	0.84	-41.26
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004967079	0	34	0.0	-65.76	295.56	-0.12	-65.88
CCCC(N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967080	0	35	-1.0	-44.69	307.59	-0.08	-44.77
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967080	1	36	0.0	-45.19	308.72	0.22	-44.97
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967081	0	33	0.0	-42.26	286.28	0.52	-41.74
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967082	0	38	-1.0	-44.75	329.09	0.70	-44.05
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967082	1	39	0.0	-45.29	330.22	1.00	-44.29
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967083	0	33	0.0	-61.18	286.60	-0.65	-61.83
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC[NH2+]C1	REAL250004967084	0	37	0.0	-55.72	310.88	1.18	-54.54
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967085	0	33	0.0	-42.84	286.36	-0.51	-43.35
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967086	0	33	0.0	-42.79	286.40	-0.51	-43.30
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967087	0	39	0.0	-40.49	318.55	0.92	-39.57
NC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCC1	REAL250004967088	0	33	-1.0	-49.38	289.65	-0.26	-49.64
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCC1	REAL250004967088	1	34	0.0	-52.67	292.95	0.02	-52.65
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1COCCN1	REAL250004967089	0	34	-1.0	-46.87	299.20	-2.00	-48.87
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCC[NH2+]1	REAL250004967090	0	37	0.0	-47.72	310.77	1.45	-46.27
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1COCCN1	REAL250004967091	0	34	-1.0	-46.33	298.50	-2.05	-48.38
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967092	0	34	0.0	-62.23	303.01	-0.98	-63.21
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967093	0	39	0.0	-63.23	325.16	0.67	-62.56
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967094	0	36	0.0	-65.12	308.68	0.20	-64.92
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967095	0	36	0.0	-40.62	301.57	0.05	-40.57
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967096	0	32	-1.0	-47.98	284.13	-0.88	-48.86
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967096	1	33	0.0	-44.82	287.21	-0.55	-45.37
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004967097	0	37	0.0	-40.82	312.12	1.24	-39.58
COCC(N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967098	0	33	-1.0	-44.00	299.06	-2.62	-46.62
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967099	0	39	0.0	-68.30	315.65	0.59	-67.71
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C[NH2+]C1	REAL250004967100	0	34	0.0	-54.97	293.96	0.39	-54.58
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967101	0	34	0.0	-64.35	301.53	-1.25	-65.60
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967102	0	32	0.0	-44.20	296.83	1.34	-42.86
C#CCNCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967102	1	31	-1.0	-48.38	293.85	-0.03	-48.41
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967103	0	39	0.0	-41.43	330.37	2.28	-39.15
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCC1	REAL250004967104	0	37	0.0	-49.91	308.88	1.72	-48.19
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967105	0	36	0.0	-40.77	307.96	1.35	-39.42
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967106	0	39	0.0	-40.36	329.46	2.12	-38.24
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967107	0	37	0.0	-38.68	317.99	2.08	-36.60
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967108	0	37	0.0	-64.19	311.69	1.46	-62.73
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1C[NH2+]CCO1	REAL250004967109	0	35	0.0	-65.22	302.33	0.16	-65.06
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@@H]1CNCCO1	REAL250004967109	1	34	-1.0	-51.30	299.16	-1.20	-52.50
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCC1	REAL250004967110	0	37	0.0	-44.24	311.22	0.60	-43.64
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967111	0	36	-1.0	-44.68	317.74	0.70	-43.98
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967111	1	37	0.0	-44.92	318.70	1.01	-43.91
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@H]1C[NH2+]CCO1	REAL250004967112	0	35	0.0	-65.11	302.34	0.16	-64.95
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@H]1CNCCO1	REAL250004967112	1	34	-1.0	-51.29	299.15	-1.20	-52.49
NC(C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCC1	REAL250004967113	0	36	-1.0	-48.32	312.05	0.45	-47.87
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CCC1	REAL250004967113	1	37	0.0	-45.76	315.17	0.80	-44.96
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967114	0	36	0.0	-56.34	308.35	1.23	-55.11
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967115	0	36	0.0	-41.84	305.13	1.20	-40.64
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004967116	0	34	0.0	-65.74	295.63	-0.12	-65.86
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967117	0	36	0.0	-62.21	302.89	-0.01	-62.22
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967118	0	39	0.0	-66.17	333.95	2.13	-64.04
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967119	0	37	0.0	-42.22	312.39	1.50	-40.72
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967120	0	33	-1.0	-47.88	301.86	-4.74	-52.62
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967121	0	35	0.0	-41.22	298.45	-1.94	-43.16
NC(C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004967122	0	33	-1.0	-45.04	293.19	0.09	-44.95
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004967122	1	34	0.0	-47.67	294.82	0.19	-47.48
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967123	0	36	0.0	-67.47	307.88	-0.02	-67.49
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967124	0	33	0.0	-42.25	286.32	0.52	-41.73
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004967125	0	34	0.0	-50.78	297.59	1.26	-49.52
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967126	0	38	-1.0	-44.79	329.07	0.70	-44.09
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967126	1	39	0.0	-45.25	330.26	1.00	-44.25
CC1(C(N)C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004967127	0	36	-1.0	-44.64	309.05	0.79	-43.85
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004967128	0	37	0.0	-66.62	311.96	0.46	-66.16
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CC[NH2+]C1	REAL250004967129	0	32	0.0	-66.95	286.42	0.61	-66.34
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1=CCC[NH2+]C1	REAL250004967130	0	35	0.0	-66.50	301.61	1.51	-64.99
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967131	0	33	-1.0	-47.65	298.40	-0.36	-48.01
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967131	1	34	0.0	-44.66	300.46	-0.01	-44.67
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967132	0	33	-1.0	-48.84	295.18	-4.01	-52.85
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967133	0	33	-1.0	-48.84	295.18	-4.01	-52.85
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)[C@H]1CCC[NH2+]C1	REAL250004967134	0	37	0.0	-57.45	310.35	1.43	-56.02
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004967135	0	37	0.0	-41.24	316.35	1.03	-40.21
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1)C1CC1	REAL250004967136	0	37	0.0	-41.09	316.34	1.03	-40.06
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967137	0	38	-1.0	-49.13	314.30	0.23	-48.90
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967137	1	39	0.0	-49.89	316.61	0.60	-49.29
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967138	0	37	0.0	-67.56	319.64	0.67	-66.89
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C1	REAL250004967139	0	37	0.0	-69.39	316.35	0.59	-68.80
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CCC1	REAL250004967140	0	37	0.0	-54.18	311.58	0.41	-53.77
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967141	0	39	0.0	-63.90	327.13	1.01	-62.89
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC1	REAL250004967142	0	37	0.0	-64.41	317.61	0.91	-63.50
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967143	0	36	0.0	-53.33	312.63	1.39	-51.94
NC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC=CC1	REAL250004967144	0	34	-1.0	-47.09	299.78	0.21	-46.88
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC=CC1	REAL250004967144	1	35	0.0	-51.98	303.17	0.46	-51.52
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967145	0	33	0.0	-66.79	297.18	-0.49	-67.28
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967146	0	37	0.0	-52.87	325.43	1.95	-50.92
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967147	0	30	-1.0	-51.18	278.20	-0.33	-51.51
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967148	0	37	0.0	-61.04	313.07	0.39	-60.65
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CC(F)(F)C3)C[C@@H]12	REAL250004967149	0	35	0.0	-67.82	307.83	0.60	-67.22
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967150	0	30	-1.0	-49.75	278.89	-0.35	-50.10
NOCCCC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967151	0	33	-1.0	-49.35	300.44	-0.50	-49.85
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967152	0	33	-1.0	-44.00	299.06	-2.62	-46.62
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967153	0	39	0.0	-40.47	318.55	0.92	-39.55
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967154	0	39	0.0	-40.55	318.96	0.90	-39.65
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967155	0	33	-1.0	-51.69	294.36	0.40	-51.29
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967156	0	36	0.0	-41.95	304.81	0.29	-41.66
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967157	0	36	0.0	-41.89	304.81	0.29	-41.60
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967158	0	37	0.0	-53.93	311.72	0.44	-53.49
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967159	0	29	-1.0	-41.84	271.93	-1.54	-43.38
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967160	0	35	-1.0	-48.03	305.62	-0.11	-48.14
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967160	1	36	0.0	-45.14	308.76	0.22	-44.92
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967161	0	37	0.0	-49.78	312.57	0.91	-48.87
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC(F)(F)C1	REAL250004967162	0	31	0.0	-63.07	279.54	-0.58	-63.65
CC1(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)CC([NH3+])C1	REAL250004967163	0	37	0.0	-65.64	314.81	0.40	-65.24
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CC(F)(F)C3)C[C@H]12	REAL250004967164	0	35	0.0	-76.30	306.62	0.63	-75.67
O=C([N-]S(=O)(=O)CC1CC(F)(F)C1)C1C=CC[NH2+]C1	REAL250004967165	0	35	0.0	-57.79	301.86	1.29	-56.50
CC1CC(C(=O)[N-]S(=O)(=O)CC2CC(F)(F)C2)C[NH2+]1	REAL250004967166	0	37	0.0	-54.98	312.47	1.39	-53.59
COC1=CSC(S(=O)(=O)[N-]C(=O)C(C)N)=C1OC	REAL250004967167	0	31	-1.0	-49.49	293.59	-4.12	-53.61
COC1=CSC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1OC	REAL250004967167	1	32	0.0	-52.25	296.52	-3.72	-55.97
COC1=CSC(S(=O)(=O)[N-]C(=O)CON)=C1OC	REAL250004967168	0	29	-1.0	-54.06	286.12	-3.36	-57.42
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(OC)C(OC)=CS1	REAL250004967169	0	32	0.0	-49.58	297.52	-2.44	-52.02
COC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1OC	REAL250004967170	0	31	-1.0	-52.71	293.55	-4.12	-56.83
COC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1OC	REAL250004967170	1	32	0.0	-52.42	296.86	-3.80	-56.22
COC1=CSC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1OC	REAL250004967171	0	31	-1.0	-52.35	293.25	-4.04	-56.39
COC1=CSC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1OC	REAL250004967171	1	32	0.0	-52.62	296.86	-3.80	-56.42
CC(N)C(=O)[N-]S(=O)(=O)CC1CCCC(C2CC2)O1	REAL250004967172	0	40	-1.0	-54.16	330.11	-0.03	-54.19
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(C2CC2)O1	REAL250004967172	1	41	0.0	-49.48	333.72	0.23	-49.25
NOCC(=O)[N-]S(=O)(=O)CC1CCCC(C2CC2)O1	REAL250004967173	0	38	-1.0	-56.05	322.94	0.53	-55.52
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCC(C2CC2)O1	REAL250004967174	0	41	0.0	-46.60	334.34	1.57	-45.03
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC(C2CC2)O1	REAL250004967175	0	40	-1.0	-54.05	328.48	-0.05	-54.10
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(C2CC2)O1	REAL250004967175	1	41	0.0	-48.91	331.69	0.27	-48.64
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCC(C2CC2)O1	REAL250004967176	0	40	-1.0	-47.97	315.71	-0.09	-48.06
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCC(C2CC2)O1	REAL250004967176	1	41	0.0	-49.30	333.33	0.30	-49.00
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967177	0	40	-1.0	-51.95	337.11	0.18	-51.77
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967177	1	41	0.0	-46.48	340.03	0.48	-46.00
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967178	0	40	-1.0	-51.94	336.93	0.15	-51.79
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967178	1	41	0.0	-46.20	340.03	0.48	-45.72
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967179	0	41	0.0	-44.06	340.46	0.83	-43.23
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967180	0	39	0.0	-42.05	325.72	1.48	-40.57
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967181	0	41	0.0	-44.62	340.46	0.83	-43.79
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C12CC(C1)C[NH2+]2	REAL250004967182	0	37	0.0	-50.42	315.97	0.95	-49.47
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967183	0	38	-1.0	-48.22	334.55	0.26	-47.96
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967183	1	39	0.0	-47.69	335.68	0.55	-47.14
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967184	0	39	0.0	-58.18	326.47	1.08	-57.10
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967185	0	38	0.0	-70.52	318.54	-0.15	-70.67
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CC1	REAL250004967186	0	36	0.0	-50.68	312.98	-0.28	-50.96
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967187	0	38	0.0	-63.38	313.24	-0.37	-63.75
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C1	REAL250004967188	0	37	0.0	-81.17	320.66	0.28	-80.89
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967189	0	39	0.0	-47.84	327.52	0.71	-47.13
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C1	REAL250004967190	0	39	0.0	-62.48	330.73	1.42	-61.06
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CC1	REAL250004967191	0	39	0.0	-62.60	331.48	0.50	-62.10
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C1	REAL250004967192	0	39	0.0	-73.19	330.90	0.43	-72.76
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967193	0	39	0.0	-42.22	321.53	0.45	-41.77
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967194	0	36	0.0	-59.81	309.74	-0.18	-59.99
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004967195	0	37	0.0	-46.52	311.50	1.05	-45.47
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967196	0	37	0.0	-48.82	312.67	-0.44	-49.26
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004967197	0	37	0.0	-44.65	310.05	1.05	-43.60
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1CCC[NH2+]1	REAL250004967198	0	36	0.0	-43.80	305.53	0.65	-43.15
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1CC[NH2+]CC1	REAL250004967199	0	39	0.0	-68.13	324.44	1.23	-66.90
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967200	0	35	0.0	-68.50	304.86	-0.77	-69.27
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1CCC[NH2+]C1	REAL250004967201	0	39	0.0	-62.37	324.33	1.20	-61.17
CC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967202	0	31	-1.0	-51.25	279.61	-1.91	-53.16
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967202	1	32	0.0	-48.21	282.92	-1.58	-49.79
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967203	0	37	-1.0	-52.30	313.53	-0.48	-52.78
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967203	1	38	0.0	-46.60	317.49	0.17	-46.43
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967204	0	40	-1.0	-51.96	336.92	0.16	-51.80
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967204	1	41	0.0	-48.38	339.37	0.73	-47.65
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967205	0	38	0.0	-73.94	326.36	0.02	-73.92
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967206	0	34	-1.0	-51.75	298.30	-1.11	-52.86
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967206	1	35	0.0	-46.38	301.37	-0.77	-47.15
NOCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967207	0	29	-1.0	-52.74	272.14	-1.28	-54.02
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967208	0	32	0.0	-45.12	283.55	-0.24	-45.36
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967209	0	40	-1.0	-48.62	330.87	0.35	-48.27
NC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CCCC1	REAL250004967210	0	38	-1.0	-54.08	321.25	0.11	-53.97
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CCCC1	REAL250004967210	1	39	0.0	-52.69	325.26	0.30	-52.39
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967211	0	41	0.0	-76.10	347.86	0.81	-75.29
NC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CC1	REAL250004967212	0	32	-1.0	-51.65	288.87	-0.98	-52.63
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967213	0	35	0.0	-57.71	305.10	0.32	-57.39
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004967214	0	37	0.0	-44.39	315.56	1.30	-43.09
CC(N)(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1)C1CC1	REAL250004967215	0	38	-1.0	-53.53	323.73	0.44	-53.09
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1)C1CC1	REAL250004967215	1	39	0.0	-49.68	327.35	0.78	-48.90
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967216	0	35	0.0	-44.91	300.51	-0.74	-45.65
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967217	0	40	-1.0	-52.89	335.96	0.23	-52.66
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967217	1	41	0.0	-49.27	338.05	0.55	-48.72
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1CC[NH2+]C1	REAL250004967218	0	36	0.0	-57.21	305.58	0.46	-56.75
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967219	0	39	0.0	-43.47	336.90	2.17	-41.30
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967220	0	39	0.0	-54.23	336.77	1.88	-52.35
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967221	0	38	0.0	-41.67	322.40	1.13	-40.54
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967222	0	41	0.0	-54.35	343.95	1.70	-52.65
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967223	0	36	0.0	-41.60	315.21	1.32	-40.28
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967224	0	31	-1.0	-50.94	279.33	-1.84	-52.78
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967224	1	32	0.0	-47.83	282.54	-1.51	-49.34
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@H]1CCCC[NH2+]1	REAL250004967225	0	39	0.0	-42.41	324.44	1.50	-40.91
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967226	0	35	0.0	-44.04	300.43	0.29	-43.75
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967227	0	37	-1.0	-48.18	316.36	-0.13	-48.31
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967227	1	38	0.0	-47.38	316.58	-0.16	-47.54
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@@H]1CCC[NH2+]1	REAL250004967228	0	36	0.0	-43.83	305.53	0.66	-43.17
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@@H]1CCCC[NH2+]1	REAL250004967229	0	39	0.0	-42.32	324.41	1.50	-40.82
C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967230	0	31	-1.0	-51.06	279.33	-1.83	-52.89
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967230	1	32	0.0	-47.94	282.92	-1.58	-49.52
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967231	0	37	-1.0	-48.22	316.36	-0.13	-48.35
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967231	1	38	0.0	-46.60	317.49	0.17	-46.43
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967232	0	40	-1.0	-48.28	334.42	0.52	-47.76
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967232	1	41	0.0	-46.71	335.50	0.81	-45.90
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004967233	0	37	0.0	-72.76	318.35	1.28	-71.48
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967234	0	39	0.0	-42.20	325.74	1.47	-40.73
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1C[NH2+]CCO1	REAL250004967235	0	37	0.0	-65.84	316.51	-0.07	-65.91
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1CNCCO1	REAL250004967235	1	36	-1.0	-54.39	313.34	-1.43	-55.82
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967236	0	35	0.0	-43.59	305.23	0.61	-42.98
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C1	REAL250004967237	0	36	0.0	-68.62	309.67	-0.35	-68.97
CCCC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967238	0	37	-1.0	-51.78	319.78	-0.34	-52.12
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967238	1	38	0.0	-47.12	322.87	-0.01	-47.13
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967239	0	35	0.0	-44.05	300.43	0.29	-43.76
CCCCC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967240	0	40	-1.0	-48.35	343.23	0.47	-47.88
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967240	1	41	0.0	-47.06	344.37	0.77	-46.29
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967241	0	35	0.0	-63.51	300.75	-0.88	-64.39
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CC[NH2+]C1	REAL250004967242	0	39	0.0	-58.40	324.99	0.95	-57.45
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967243	0	35	0.0	-44.90	300.51	-0.74	-45.64
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967244	0	35	0.0	-45.45	300.51	-0.74	-46.19
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967245	0	41	0.0	-44.35	335.62	0.58	-43.77
NC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CCC1	REAL250004967246	0	35	-1.0	-50.24	305.15	-0.51	-50.75
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CCC1	REAL250004967246	1	36	0.0	-51.81	307.10	-0.23	-52.04
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1COCCN1	REAL250004967247	0	36	-1.0	-50.42	313.31	-2.23	-52.65
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CCC[NH2+]1	REAL250004967248	0	39	0.0	-47.60	324.88	1.22	-46.38
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@@H]1COCCN1	REAL250004967249	0	36	-1.0	-49.98	312.61	-2.28	-52.26
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967250	0	36	0.0	-64.75	317.16	-1.21	-65.96
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967251	0	41	0.0	-64.89	339.22	0.41	-64.48
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967252	0	38	0.0	-67.07	322.83	-0.03	-67.10
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967253	0	38	0.0	-43.06	315.78	-0.16	-43.22
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967254	0	34	-1.0	-48.31	300.24	-1.08	-49.39
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967254	1	35	0.0	-46.67	301.38	-0.77	-47.44
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1)C1CC1	REAL250004967255	0	39	0.0	-43.36	326.26	1.01	-42.35
COCC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967256	0	35	-1.0	-47.52	313.21	-2.85	-50.37
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967257	0	41	0.0	-71.20	329.80	0.37	-70.83
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C[NH2+]C1	REAL250004967258	0	36	0.0	-56.97	308.12	0.16	-56.81
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967259	0	36	0.0	-64.84	315.69	-1.48	-66.32
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967260	0	34	0.0	-45.53	310.98	1.11	-44.42
C#CCNCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967260	1	33	-1.0	-51.77	308.00	-0.26	-52.03
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967261	0	41	0.0	-42.89	344.51	2.05	-40.84
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CCC1	REAL250004967262	0	39	0.0	-49.35	322.98	1.49	-47.86
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967263	0	38	0.0	-42.26	322.11	1.13	-41.13
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967264	0	41	0.0	-41.88	343.61	1.89	-39.99
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967265	0	39	0.0	-40.36	333.86	1.84	-38.52
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967266	0	39	0.0	-66.91	325.86	1.24	-65.67
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@@H]1C[NH2+]CCO1	REAL250004967267	0	37	0.0	-65.83	316.51	-0.07	-65.90
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@@H]1CNCCO1	REAL250004967267	1	36	-1.0	-54.42	313.32	-1.43	-55.85
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CCC1	REAL250004967268	0	39	0.0	-46.49	325.33	0.37	-46.12
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967269	0	38	-1.0	-51.61	331.35	0.40	-51.21
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967269	1	39	0.0	-45.84	334.48	0.73	-45.11
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@H]1C[NH2+]CCO1	REAL250004967270	0	37	0.0	-65.29	316.52	-0.07	-65.36
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@H]1CNCCO1	REAL250004967270	1	36	-1.0	-54.39	313.34	-1.43	-55.82
NC(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1)C1CCC1	REAL250004967271	0	38	-1.0	-48.97	326.71	0.20	-48.77
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1)C1CCC1	REAL250004967271	1	39	0.0	-47.47	329.26	0.56	-46.91
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967272	0	38	0.0	-58.50	322.49	1.00	-57.50
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967273	0	38	0.0	-43.52	319.28	0.97	-42.55
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C1	REAL250004967274	0	36	0.0	-68.06	309.75	-0.35	-68.41
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967275	0	38	0.0	-64.65	317.04	-0.24	-64.89
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967276	0	41	0.0	-68.80	348.10	1.90	-66.90
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967277	0	39	0.0	-45.69	321.36	1.31	-44.38
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967278	0	37	0.0	-42.38	312.62	-2.17	-44.55
NC(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1)C1CC1	REAL250004967279	0	35	-1.0	-48.87	307.35	-0.14	-49.01
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1)C1CC1	REAL250004967279	1	36	0.0	-49.78	308.93	-0.04	-49.82
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967280	0	38	0.0	-70.21	322.03	-0.25	-70.46
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967281	0	35	0.0	-44.08	300.43	0.28	-43.80
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CC1	REAL250004967282	0	36	0.0	-50.50	311.70	1.03	-49.47
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967283	0	40	-1.0	-51.56	341.28	0.44	-51.12
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967283	1	41	0.0	-47.03	344.37	0.77	-46.26
CC1(C(N)C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CC1	REAL250004967284	0	38	-1.0	-51.87	321.53	0.57	-51.30
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C1	REAL250004967285	0	39	0.0	-69.55	326.12	0.23	-69.32
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1=CC[NH2+]C1	REAL250004967286	0	34	0.0	-67.79	300.57	0.38	-67.41
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1=CCC[NH2+]C1	REAL250004967287	0	37	0.0	-66.88	315.75	1.28	-65.60
C=CCC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967288	0	35	-1.0	-48.13	313.55	-0.56	-48.69
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967288	1	36	0.0	-46.68	314.61	-0.24	-46.92
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967289	0	35	-1.0	-50.33	307.49	-4.03	-54.36
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967290	0	35	-1.0	-50.33	307.49	-4.03	-54.36
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)[C@H]1CCC[NH2+]C1	REAL250004967291	0	39	0.0	-62.87	324.32	1.21	-61.66
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1)C1CC1	REAL250004967292	0	39	0.0	-43.37	326.26	1.01	-42.36
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1)C1CC1	REAL250004967293	0	39	0.0	-42.95	326.78	0.99	-41.96
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967294	0	40	-1.0	-50.01	329.88	0.11	-49.90
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967294	1	41	0.0	-49.14	331.04	0.40	-48.74
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967295	0	39	0.0	-68.76	333.79	0.45	-68.31
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C1	REAL250004967296	0	39	0.0	-72.51	330.50	0.36	-72.15
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CCC1	REAL250004967297	0	39	0.0	-54.25	325.68	0.18	-54.07
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967298	0	41	0.0	-65.93	341.28	0.78	-65.15
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CC1	REAL250004967299	0	39	0.0	-65.81	331.76	0.68	-65.13
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967300	0	38	0.0	-55.32	326.78	1.17	-54.15
NC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CC=CC1	REAL250004967301	0	36	-1.0	-50.48	313.89	-0.02	-50.50
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CC=CC1	REAL250004967301	1	37	0.0	-50.99	317.33	0.23	-50.76
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967302	0	35	0.0	-69.05	311.33	-0.72	-69.77
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967303	0	39	0.0	-54.86	339.58	1.72	-53.14
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967304	0	32	-1.0	-52.75	293.05	-0.58	-53.33
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967305	0	39	0.0	-63.27	327.23	0.16	-63.11
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC3=CC=CC=N3)C[C@@H]12	REAL250004967306	0	37	0.0	-69.79	322.00	0.37	-69.42
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967307	0	32	-1.0	-54.21	292.35	-0.56	-54.77
NOCCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967308	0	35	-1.0	-52.75	314.59	-0.73	-53.48
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967309	0	35	-1.0	-49.65	312.71	-2.78	-52.43
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967310	0	41	0.0	-44.36	335.61	0.58	-43.78
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967311	0	41	0.0	-43.82	335.62	0.58	-43.24
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967312	0	35	-1.0	-54.80	308.51	0.17	-54.63
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967313	0	38	0.0	-44.00	318.96	0.07	-43.93
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967314	0	38	0.0	-44.53	318.96	0.06	-44.47
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967315	0	39	0.0	-56.30	325.90	0.22	-56.08
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967316	0	31	-1.0	-45.12	286.11	-1.77	-46.89
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967317	0	37	-1.0	-51.65	319.79	-0.34	-51.99
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967317	1	38	0.0	-47.11	322.88	-0.01	-47.12
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967318	0	39	0.0	-48.49	326.68	0.68	-47.81
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=N1	REAL250004967319	0	33	0.0	-65.23	293.71	-0.80	-66.03
CC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)CC([NH3+])C1	REAL250004967320	0	39	0.0	-68.66	328.93	0.17	-68.49
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCC3=CC=CC=N3)C[C@H]12	REAL250004967321	0	37	0.0	-78.35	320.72	0.40	-77.95
O=C([N-]S(=O)(=O)CCC1=CC=CC=N1)C1C=CC[NH2+]C1	REAL250004967322	0	37	0.0	-60.57	315.93	1.08	-59.49
CC1CC(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=N2)C[NH2+]1	REAL250004967323	0	39	0.0	-55.92	326.61	1.16	-54.76
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967324	0	36	0.0	-67.54	312.19	-1.64	-69.18
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)CC1	REAL250004967325	0	34	0.0	-49.84	306.53	-1.81	-51.65
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967326	0	36	0.0	-41.87	307.19	-1.61	-43.48
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967327	0	34	0.0	-57.51	303.41	-1.65	-59.16
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)C1CCC[NH2+]1	REAL250004967328	0	34	0.0	-42.37	299.17	-0.87	-43.24
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967329	0	33	0.0	-65.67	298.51	-2.29	-67.96
CC(N)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967330	0	29	-1.0	-46.10	272.97	-3.37	-49.47
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967330	1	30	0.0	-46.54	276.19	-3.05	-49.59
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967331	0	35	-1.0	-44.14	308.75	-2.00	-46.14
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967331	1	36	0.0	-45.45	309.83	-1.70	-47.15
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967332	0	36	0.0	-70.59	320.01	-1.50	-72.09
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967333	0	32	-1.0	-43.69	293.89	-2.61	-46.30
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967333	1	33	0.0	-45.50	295.02	-2.30	-47.80
NOCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967334	0	27	-1.0	-47.91	265.79	-2.68	-50.59
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967335	0	30	0.0	-43.86	277.20	-1.76	-45.62
NC1(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)CC1	REAL250004967336	0	30	-1.0	-46.90	282.52	-2.51	-49.41
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967337	0	33	0.0	-55.43	298.75	-1.21	-56.64
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967338	0	33	0.0	-43.50	294.16	-2.23	-45.73
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)C1CC[NH2+]C1	REAL250004967339	0	34	0.0	-57.58	300.23	-1.09	-58.67
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967340	0	36	0.0	-40.37	316.05	-0.39	-40.76
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967341	0	34	0.0	-40.24	308.87	-0.20	-40.44
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967342	0	29	-1.0	-43.38	273.26	-3.44	-46.82
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967342	1	30	0.0	-46.49	276.17	-3.05	-49.54
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967343	0	33	0.0	-42.66	294.08	-1.25	-43.91
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967344	0	35	-1.0	-47.49	307.18	-1.99	-49.48
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967344	1	36	0.0	-45.95	310.22	-1.69	-47.64
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)[C@@H]1CCC[NH2+]1	REAL250004967345	0	34	0.0	-43.44	300.35	-0.93	-44.37
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967346	0	29	-1.0	-46.11	272.96	-3.38	-49.49
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967346	1	30	0.0	-46.41	276.18	-3.05	-49.46
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967347	0	35	-1.0	-44.14	308.75	-2.00	-46.14
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967347	1	36	0.0	-45.80	311.14	-1.38	-47.18
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967348	0	33	0.0	-42.39	298.88	-0.91	-43.30
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)C1	REAL250004967349	0	34	0.0	-65.06	303.32	-1.88	-66.94
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967350	0	35	-1.0	-43.72	315.39	-1.84	-45.56
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967350	1	36	0.0	-45.28	316.52	-1.54	-46.82
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967351	0	33	0.0	-42.53	294.08	-1.26	-43.79
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967352	0	33	0.0	-61.25	294.40	-2.40	-63.65
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967353	0	33	0.0	-43.46	294.16	-2.23	-45.69
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967354	0	33	0.0	-44.24	294.16	-2.23	-46.47
NC1(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)CCC1	REAL250004967355	0	33	-1.0	-45.37	298.79	-2.04	-47.41
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)CCC1	REAL250004967355	1	34	0.0	-49.79	300.71	-1.73	-51.52
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967356	0	34	0.0	-62.04	310.81	-2.61	-64.65
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967357	0	36	0.0	-64.55	316.48	-1.56	-66.11
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967358	0	36	0.0	-59.47	309.07	-1.91	-61.38
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967359	0	32	-1.0	-46.77	291.93	-2.63	-49.40
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967359	1	33	0.0	-45.04	295.02	-2.30	-47.34
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967360	0	33	-1.0	-43.14	306.86	-4.38	-47.52
CC1(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)C[NH2+]C1	REAL250004967361	0	34	0.0	-54.34	301.76	-1.35	-55.69
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967362	0	34	0.0	-63.69	307.12	-2.81	-66.50
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967363	0	32	0.0	-44.13	304.63	-0.41	-44.54
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967363	1	31	-1.0	-46.94	301.65	-1.79	-48.73
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967364	0	36	0.0	-40.84	315.76	-0.42	-41.26
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967365	0	36	0.0	-56.14	316.14	-0.53	-56.67
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967366	0	36	0.0	-41.44	311.32	-0.45	-41.89
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)C1	REAL250004967367	0	34	0.0	-64.76	302.75	-1.91	-66.67
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967368	0	36	0.0	-62.28	310.69	-1.78	-64.06
NC(C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1)C1CC1	REAL250004967369	0	33	-1.0	-47.42	299.40	-1.69	-49.11
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1)C1CC1	REAL250004967369	1	34	0.0	-45.32	305.72	-1.42	-46.74
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967370	0	36	0.0	-67.22	315.68	-1.78	-69.00
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967371	0	33	0.0	-42.64	294.08	-1.25	-43.89
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(CCF)N=C2)CC1	REAL250004967372	0	34	0.0	-48.49	306.99	-0.77	-49.26
O=C([N-]S(=O)(=O)C1=CN(CCF)N=C1)C1=CC[NH2+]C1	REAL250004967373	0	32	0.0	-64.59	294.21	-1.17	-65.76
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967374	0	33	-1.0	-43.43	307.20	-2.09	-45.52
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967374	1	34	0.0	-42.66	309.34	-1.78	-44.44
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967375	0	33	-1.0	-46.00	301.13	-5.56	-51.56
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967376	0	33	-1.0	-46.00	301.13	-5.56	-51.56
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967377	0	36	0.0	-53.10	320.43	-0.36	-53.46
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967378	0	33	0.0	-66.54	304.98	-2.25	-68.79
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967379	0	30	-1.0	-48.03	286.70	-1.99	-50.02
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967380	0	30	-1.0	-49.23	286.00	-1.96	-51.19
NOCCCC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967381	0	33	-1.0	-47.92	308.24	-2.26	-50.18
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967382	0	33	-1.0	-44.72	306.34	-4.31	-49.03
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967383	0	33	-1.0	-49.64	302.16	-1.24	-50.88
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967384	0	36	0.0	-42.52	312.61	-1.43	-43.95
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967385	0	36	0.0	-43.26	312.61	-1.43	-44.69
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967386	0	29	-1.0	-40.70	279.74	-3.30	-44.00
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967387	0	35	-1.0	-46.85	313.43	-1.87	-48.72
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967387	1	36	0.0	-45.86	316.52	-1.54	-47.40
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(CCF)N=C1	REAL250004967388	0	31	0.0	-63.01	287.37	-2.33	-65.34
[NH3+]CCCC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967389	0	42	0.0	-67.67	326.24	-0.53	-68.20
CC(N)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967390	0	38	-1.0	-46.07	301.00	-1.67	-47.74
CC[C@H](N)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967391	0	41	-1.0	-46.12	321.23	-0.83	-46.95
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967391	1	42	0.0	-45.11	322.37	-0.52	-45.63
NOCC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967392	0	36	-1.0	-50.54	293.53	-0.92	-51.46
C[NH2+]CC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967393	0	39	0.0	-44.39	304.93	0.00	-44.39
NC1(C(=O)[N-]S(=O)(=O)N2C[C@@H]3CCCC[C@@H]3C2)CC1	REAL250004967394	0	39	-1.0	-47.93	310.74	-0.77	-48.70
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967395	0	42	0.0	-57.10	326.49	0.55	-56.55
CC([NH3+])CC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967396	0	42	0.0	-44.50	321.90	-0.47	-44.97
C[C@@H](N)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967397	0	38	-1.0	-49.03	300.75	-1.63	-50.66
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967398	0	42	0.0	-42.60	321.42	0.53	-42.07
C[C@H](N)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967399	0	38	-1.0	-48.80	300.32	-1.59	-50.39
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967400	0	42	0.0	-42.95	326.61	0.86	-42.09
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967401	0	42	0.0	-43.35	321.82	0.51	-42.84
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967402	0	42	0.0	-62.95	322.14	-0.64	-63.59
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967403	0	42	0.0	-44.47	321.94	-0.46	-44.93
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967404	0	42	0.0	-44.51	321.94	-0.46	-44.97
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967405	0	41	-1.0	-46.11	321.23	-0.83	-46.94
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967405	1	42	0.0	-45.12	322.36	-0.52	-45.64
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967406	0	41	0.0	-44.89	332.36	1.35	-43.54
C#CCNCC(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967406	1	40	-1.0	-49.75	329.38	-0.03	-49.78
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967407	0	42	0.0	-42.65	321.42	0.52	-42.13
O=C([N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1)C1=CC[NH2+]C1	REAL250004967408	0	41	0.0	-67.17	321.96	0.60	-66.57
C[C@H](ON)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967409	0	39	-1.0	-52.01	313.79	-0.22	-52.23
C[C@@H](ON)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967410	0	39	-1.0	-50.24	314.04	-0.22	-50.46
N[C@@H](CF)C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967411	0	38	-1.0	-44.68	306.55	-1.52	-46.20
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1C[C@@H]2CCCC[C@@H]2C1	REAL250004967412	0	40	0.0	-63.99	314.91	-0.56	-64.55
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967413	0	42	-1.0	-55.16	338.37	-0.47	-55.63
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967413	1	43	0.0	-48.49	341.28	-0.17	-48.66
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967414	0	42	-1.0	-55.00	338.19	-0.50	-55.50
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967414	1	43	0.0	-50.63	340.33	0.10	-50.53
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967415	0	43	0.0	-46.70	341.73	0.18	-46.52
CC1CCC(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)O1	REAL250004967416	0	41	0.0	-44.80	327.00	0.81	-43.99
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967417	0	43	0.0	-46.10	341.73	0.18	-45.92
CC1CCC(CS(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)O1	REAL250004967418	0	39	0.0	-54.15	317.25	0.30	-53.85
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967419	0	40	-1.0	-54.15	334.15	-0.59	-54.74
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967419	1	41	0.0	-49.95	337.24	-0.26	-50.21
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)O1	REAL250004967420	0	41	0.0	-58.67	326.69	0.51	-58.16
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967421	0	40	0.0	-72.98	320.09	-0.96	-73.94
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)O1	REAL250004967422	0	38	0.0	-53.32	314.25	-0.93	-54.25
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967423	0	40	0.0	-66.10	315.37	-1.22	-67.32
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)O1	REAL250004967424	0	39	0.0	-85.74	321.93	-0.37	-86.11
CC1CCC(CS(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)O1	REAL250004967425	0	41	0.0	-50.43	328.91	0.08	-50.35
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)C1	REAL250004967426	0	41	0.0	-64.98	331.99	0.76	-64.22
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967427	0	41	0.0	-73.90	332.63	-1.61	-75.51
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)O1	REAL250004967428	0	41	0.0	-66.02	332.75	-0.15	-66.17
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)O1	REAL250004967429	0	41	0.0	-76.65	332.17	-0.22	-76.87
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])O1	REAL250004967430	0	41	0.0	-44.65	323.28	-0.38	-45.03
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])O1	REAL250004967431	0	38	0.0	-61.94	311.07	-0.80	-62.74
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)O1	REAL250004967432	0	39	0.0	-48.59	312.84	0.35	-48.24
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])O1	REAL250004967433	0	39	0.0	-52.46	314.41	-1.26	-53.72
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)O1	REAL250004967434	0	39	0.0	-46.43	311.37	0.44	-45.99
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)O1	REAL250004967435	0	38	0.0	-46.40	306.77	0.00	-46.40
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)O1	REAL250004967436	0	41	0.0	-71.23	325.70	0.58	-70.65
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)O1	REAL250004967437	0	37	-1.0	-61.18	317.91	0.71	-60.47
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)O1	REAL250004967438	0	37	-1.0	-61.80	317.78	0.73	-61.07
CC1CCC(CS(=O)(=O)[N-]C(=O)CCC[NH3+])O1	REAL250004967439	0	37	0.0	-70.91	306.42	-1.58	-72.49
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)O1	REAL250004967440	0	41	0.0	-66.91	325.59	0.57	-66.34
CC(N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967441	0	33	-1.0	-50.36	281.17	-2.72	-53.08
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967441	1	34	0.0	-50.06	284.48	-2.40	-52.46
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967442	0	39	-1.0	-54.08	315.95	-0.97	-55.05
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967442	1	40	0.0	-48.61	319.04	-0.64	-49.25
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967443	0	42	-1.0	-54.33	338.48	-0.65	-54.98
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967443	1	43	0.0	-48.39	341.58	-0.33	-48.72
CC1CCC(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])O1	REAL250004967444	0	40	0.0	-76.53	327.92	-0.79	-77.32
CC1CCC(CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O)O1	REAL250004967445	0	37	-1.0	-53.35	317.58	-5.78	-59.13
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967446	0	36	-1.0	-51.24	301.50	-1.73	-52.97
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967446	1	37	0.0	-49.06	302.63	-1.42	-50.48
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)O1	REAL250004967447	0	37	-1.0	-56.67	313.19	1.01	-55.66
CC1CCC(CS(=O)(=O)[N-]C(=O)CON)O1	REAL250004967448	0	31	-1.0	-55.53	273.70	-2.09	-57.62
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967449	0	34	0.0	-47.20	285.10	-1.05	-48.25
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)O1	REAL250004967450	0	42	-1.0	-51.58	332.14	-0.30	-51.88
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(N)CCCC2)O1	REAL250004967451	0	40	-1.0	-54.24	322.61	-0.55	-54.79
CC1CCC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)O1	REAL250004967451	1	41	0.0	-56.25	325.73	-0.30	-56.55
CC1CCC(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])O1	REAL250004967452	0	43	0.0	-78.53	349.41	-0.01	-78.54
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(N)CC2)O1	REAL250004967453	0	34	-1.0	-54.92	290.13	-1.63	-56.55
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967454	0	37	0.0	-60.14	306.66	-0.50	-60.64
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)O1	REAL250004967455	0	39	0.0	-46.54	318.01	0.35	-46.19
CC1CCC(CS(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)O1	REAL250004967456	0	40	-1.0	-52.86	327.05	-0.09	-52.95
CC1CCC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)O1	REAL250004967456	1	41	0.0	-53.51	328.62	0.13	-53.38
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967457	0	37	0.0	-46.47	302.07	-1.55	-48.02
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967458	0	42	-1.0	-52.59	338.68	-0.51	-53.10
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967458	1	43	0.0	-52.58	339.61	-0.26	-52.84
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)O1	REAL250004967459	0	38	0.0	-62.45	307.36	-0.16	-62.61
CC1CCC(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])O1	REAL250004967460	0	38	0.0	-70.47	322.33	-4.51	-74.98
CC1CCC(CS(=O)(=O)[N-]C(=O)CNC(=O)CN)O1	REAL250004967460	1	37	-1.0	-51.24	319.03	-4.92	-56.16
CC1CCC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)O1	REAL250004967461	0	41	0.0	-45.75	338.46	1.36	-44.39
CC1CCC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)O1	REAL250004967462	0	41	0.0	-56.75	338.33	1.07	-55.68
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967463	0	40	0.0	-43.87	323.95	0.32	-43.55
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967464	0	43	0.0	-56.86	345.51	0.89	-55.97
CC1CCC(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)O1	REAL250004967465	0	38	0.0	-44.26	316.48	0.67	-43.59
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967466	0	33	-1.0	-54.23	280.58	-2.49	-56.72
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967466	1	34	0.0	-50.26	283.80	-2.16	-52.42
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)O1	REAL250004967467	0	41	0.0	-44.72	325.70	0.85	-43.87
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967468	0	37	0.0	-46.56	301.70	-0.36	-46.92
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967469	0	39	-1.0	-54.79	315.66	-0.81	-55.60
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967469	1	40	0.0	-49.01	318.74	-0.48	-49.49
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)O1	REAL250004967470	0	38	0.0	-47.63	307.96	-0.03	-47.66
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)O1	REAL250004967471	0	41	0.0	-44.32	326.21	0.67	-43.65
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967472	0	33	-1.0	-54.09	280.58	-2.49	-56.58
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967472	1	34	0.0	-50.65	284.19	-2.23	-52.88
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967473	0	39	-1.0	-51.73	316.36	-1.12	-52.85
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967473	1	40	0.0	-49.30	318.74	-0.49	-49.79
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967474	0	42	-1.0	-54.79	333.65	-0.16	-54.95
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967474	1	43	0.0	-49.52	336.76	0.15	-49.37
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)O1	REAL250004967475	0	39	0.0	-76.16	319.76	0.53	-75.63
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)O1	REAL250004967476	0	41	0.0	-44.81	327.01	0.82	-43.99
CC1CCC(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)O1	REAL250004967477	0	39	0.0	-69.39	317.78	-0.72	-70.11
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CNCCO2)O1	REAL250004967477	1	38	-1.0	-57.67	314.59	-2.08	-59.75
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967478	0	37	0.0	-45.74	306.78	-0.20	-45.94
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)O1	REAL250004967479	0	38	0.0	-70.59	311.53	-1.19	-71.78
CCCC(N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967480	0	39	-1.0	-50.82	323.29	-1.12	-51.94
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967480	1	40	0.0	-49.11	324.43	-0.82	-49.93
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CSCN2)O1	REAL250004967481	0	35	-1.0	-49.35	305.29	-1.58	-50.93
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)O1	REAL250004967481	1	36	0.0	-45.35	308.57	-0.16	-45.51
COCCC(N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967482	0	40	-1.0	-51.79	335.47	-2.83	-54.62
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967482	1	41	0.0	-51.44	336.60	-2.52	-53.96
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967483	0	37	0.0	-46.13	301.99	-0.52	-46.65
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967484	0	42	-1.0	-50.89	344.79	-0.34	-51.23
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967484	1	43	0.0	-49.12	345.92	-0.04	-49.16
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967485	0	37	0.0	-65.87	302.31	-1.69	-67.56
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)O1	REAL250004967486	0	41	0.0	-60.88	326.25	0.30	-60.58
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967487	0	37	0.0	-47.03	302.07	-1.55	-48.58
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967488	0	37	0.0	-46.92	301.78	-1.39	-48.31
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967489	0	43	0.0	-44.16	334.26	-0.12	-44.28
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)O1	REAL250004967490	0	36	-1.0	-58.24	312.77	-0.19	-58.43
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(N)CCC2)O1	REAL250004967491	0	37	-1.0	-53.54	306.41	-1.16	-54.70
CC1CCC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)O1	REAL250004967491	1	38	0.0	-57.32	307.84	-0.90	-58.22
CC1CCC(CS(=O)(=O)[N-]C(=O)C2COCCN2)O1	REAL250004967492	0	38	-1.0	-53.39	314.58	-2.89	-56.28
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)O1	REAL250004967493	0	41	0.0	-51.30	326.14	0.58	-50.72
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)O1	REAL250004967494	0	38	-1.0	-53.05	314.38	-3.07	-56.12
CC1CCC(CS(=O)(=O)[N-]C(=O)COCC[NH3+])O1	REAL250004967495	0	38	0.0	-66.84	318.72	-2.02	-68.86
CC1CCC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])O1	REAL250004967496	0	43	0.0	-68.10	340.78	-0.40	-68.50
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967497	0	40	0.0	-69.92	324.39	-0.84	-70.76
CC1CCC(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])O1	REAL250004967498	0	40	0.0	-43.94	317.34	-0.96	-44.90
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)O1	REAL250004967499	0	38	0.0	-61.70	313.63	-0.16	-61.86
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967500	0	36	-1.0	-54.80	299.55	-1.76	-56.56
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967500	1	37	0.0	-48.76	302.64	-1.43	-50.19
CC1CCC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)O1	REAL250004967501	0	41	0.0	-44.91	327.53	0.36	-44.55
COCC(N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967502	0	37	-1.0	-49.82	314.77	-3.66	-53.48
CC1CCC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])O1	REAL250004967503	0	43	0.0	-73.75	331.36	-0.46	-74.21
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)O1	REAL250004967504	0	38	0.0	-54.43	310.08	-0.51	-54.94
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967505	0	38	0.0	-68.61	316.95	-2.13	-70.74
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967506	0	36	0.0	-47.89	312.53	0.30	-47.59
C#CCNCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967506	1	35	-1.0	-54.37	309.55	-1.07	-55.44
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967507	0	43	0.0	-45.17	346.07	1.24	-43.93
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)CCC1	REAL250004967508	0	41	0.0	-53.66	324.31	0.81	-52.85
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967509	0	40	0.0	-44.53	323.67	0.32	-44.21
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967510	0	43	0.0	-44.12	345.17	1.08	-43.04
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967511	0	41	0.0	-42.86	333.37	1.20	-41.66
CC1CCC(CS(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)O1	REAL250004967512	0	41	0.0	-69.30	327.62	0.41	-68.89
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)O1	REAL250004967513	0	39	0.0	-69.48	318.31	-0.91	-70.39
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)O1	REAL250004967513	1	38	-1.0	-57.14	315.11	-2.29	-59.43
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)O1	REAL250004967514	0	36	-1.0	-62.58	313.82	-0.30	-62.88
CC1CCC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)O1	REAL250004967515	0	41	0.0	-47.67	325.37	-0.35	-48.02
CC1CCC(CS(=O)(=O)[N-]C(=O)C(N)CC2CC2)O1	REAL250004967516	0	40	-1.0	-54.88	332.61	-0.25	-55.13
CC1CCC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)O1	REAL250004967516	1	41	0.0	-49.23	334.07	0.13	-49.10
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)O1	REAL250004967517	0	39	0.0	-70.20	317.83	-0.69	-70.89
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)O1	REAL250004967517	1	38	-1.0	-58.03	314.65	-2.05	-60.08
CC1CCC(CS(=O)(=O)[N-]C(=O)C(N)C2CCC2)O1	REAL250004967518	0	40	-1.0	-51.96	327.80	-0.45	-52.41
CC1CCC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)O1	REAL250004967518	1	41	0.0	-50.31	330.52	-0.09	-50.40
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967519	0	40	0.0	-61.00	324.05	0.19	-60.81
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967520	0	40	0.0	-45.03	319.23	0.24	-44.79
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)O1	REAL250004967521	0	38	0.0	-69.67	310.36	-1.03	-70.70
CC1CCC(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])O1	REAL250004967522	0	40	0.0	-67.09	318.60	-1.06	-68.15
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)O1	REAL250004967523	0	36	-1.0	-64.30	313.68	-1.16	-65.46
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967524	0	43	0.0	-71.33	349.65	1.09	-70.24
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)O1	REAL250004967525	0	35	-1.0	-53.02	306.24	-1.47	-54.49
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)O1	REAL250004967525	1	36	0.0	-45.54	308.59	-0.12	-45.66
CC1CCC(CS(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)O1	REAL250004967526	0	41	0.0	-48.38	322.63	0.64	-47.74
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)O1	REAL250004967527	0	37	-1.0	-55.70	314.80	-5.60	-61.30
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])O1	REAL250004967528	0	39	0.0	-44.82	314.34	-2.96	-47.78
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967529	0	41	0.0	-44.93	334.68	-2.26	-47.19
CC1CCC(CS(=O)(=O)[N-]C(=O)C(N)C2CC2)O1	REAL250004967530	0	37	-1.0	-55.38	307.01	-0.81	-56.19
CC1CCC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)O1	REAL250004967530	1	38	0.0	-49.11	313.32	-0.53	-49.64
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967531	0	40	0.0	-72.62	323.59	-1.06	-73.68
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967532	0	37	0.0	-46.53	301.69	-0.36	-46.89
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)CC1	REAL250004967533	0	38	0.0	-54.64	312.29	0.56	-54.08
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967534	0	42	-1.0	-54.86	342.54	-0.21	-55.07
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967534	1	43	0.0	-49.15	345.64	0.12	-49.03
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)O1	REAL250004967535	0	36	-1.0	-56.83	313.15	-0.18	-57.01
CC1CCC(CS(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)O1	REAL250004967536	0	40	-1.0	-54.82	322.78	-0.08	-54.90
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)O1	REAL250004967537	0	41	0.0	-72.37	327.89	-0.55	-72.92
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)O1	REAL250004967538	0	36	0.0	-71.92	301.85	-0.29	-72.21
CC1CCC(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)O1	REAL250004967539	0	39	0.0	-71.50	317.02	0.62	-70.88
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967540	0	37	-1.0	-53.83	314.11	-1.40	-55.23
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967540	1	38	0.0	-46.51	317.24	-1.07	-47.58
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967541	0	37	-1.0	-55.57	310.60	-4.88	-60.45
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967542	0	37	-1.0	-55.57	310.60	-4.88	-60.45
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)O1	REAL250004967543	0	41	0.0	-62.26	326.22	0.35	-61.91
CC1CCC(CS(=O)(=O)[N-]C(=O)CSCC[NH3+])O1	REAL250004967544	0	38	0.0	-79.58	329.45	-1.00	-80.58
CC1CCC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)O1	REAL250004967545	0	41	0.0	-45.20	331.72	0.15	-45.05
CC1CCC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)O1	REAL250004967546	0	41	0.0	-45.69	331.71	0.15	-45.54
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967547	0	42	-1.0	-55.91	330.28	-0.76	-56.67
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967547	1	43	0.0	-53.24	332.32	-0.44	-53.68
CC1CCC(CS(=O)(=O)[N-]C(=O)CCOCC[NH3+])O1	REAL250004967548	0	41	0.0	-72.40	339.67	-2.18	-74.58
CC1CCC(CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])O1	REAL250004967549	0	41	0.0	-72.18	335.35	-0.36	-72.54
CC1CCC(CS(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)O1	REAL250004967550	0	41	0.0	-74.74	331.76	-0.29	-75.03
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)O1	REAL250004967551	0	41	0.0	-59.13	326.41	-0.43	-59.56
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967552	0	43	0.0	-68.79	342.84	-0.03	-68.82
CC1CCC(CS(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)O1	REAL250004967553	0	41	0.0	-69.65	333.03	0.03	-69.62
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967554	0	40	0.0	-57.79	328.34	0.35	-57.44
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967555	0	40	-1.0	-57.53	330.03	-2.58	-60.11
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(N)CC=CC2)O1	REAL250004967556	0	38	-1.0	-53.85	314.90	-0.66	-54.51
CC1CCC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)O1	REAL250004967556	1	39	0.0	-55.63	318.58	-0.42	-56.05
CC1CCC(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])O1	REAL250004967557	0	37	0.0	-71.01	312.89	-1.53	-72.54
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967558	0	41	0.0	-57.25	341.14	0.91	-56.34
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967559	0	34	-1.0	-57.66	293.61	-1.21	-58.87
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])O1	REAL250004967560	0	41	0.0	-66.27	328.81	-0.47	-66.74
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)O1	REAL250004967561	0	39	0.0	-73.85	323.27	-0.25	-74.10
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967562	0	34	-1.0	-56.15	294.32	-1.22	-57.37
CC1CCC(CS(=O)(=O)[N-]C(=O)CCCON)O1	REAL250004967563	0	37	-1.0	-55.48	316.15	-1.54	-57.02
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967564	0	37	-1.0	-52.50	313.96	-3.43	-55.93
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967565	0	43	0.0	-45.90	336.88	-0.07	-45.97
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967566	0	43	0.0	-45.12	334.38	0.02	-45.10
CC1CCC(CS(=O)(=O)[N-]C(=O)C(C)(C)ON)O1	REAL250004967567	0	37	-1.0	-57.79	310.07	-0.64	-58.43
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967568	0	40	0.0	-46.57	320.23	-0.58	-47.15
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967569	0	40	0.0	-46.03	320.23	-0.59	-46.62
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])O1	REAL250004967570	0	41	0.0	-58.86	327.64	-0.56	-59.42
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CF)O1	REAL250004967571	0	33	-1.0	-47.87	287.36	-2.42	-50.29
CCOCC(N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967572	0	40	-1.0	-52.03	336.10	-2.63	-54.66
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967573	0	39	-1.0	-51.38	323.00	-0.96	-52.34
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967573	1	40	0.0	-49.21	324.13	-0.66	-49.87
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CCC(C)O1	REAL250004967574	0	40	0.0	-74.09	328.76	-1.01	-75.10
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)O1	REAL250004967575	0	41	0.0	-49.33	327.87	-0.38	-49.71
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])O1	REAL250004967576	0	35	0.0	-68.62	295.03	-1.42	-70.04
CC1CCC(CS(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)O1	REAL250004967577	0	41	0.0	-70.96	330.19	-0.48	-71.44
CC1CCC(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)O1	REAL250004967578	0	39	0.0	-82.38	322.03	-0.20	-82.58
CC1CCC(CS(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)O1	REAL250004967579	0	39	0.0	-63.31	317.22	0.42	-62.89
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCC(C)O2)C[NH2+]1	REAL250004967580	0	41	0.0	-63.20	328.16	0.49	-62.71
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967581	0	44	0.0	-55.76	335.87	0.01	-55.75
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967582	0	37	-1.0	-46.34	303.33	-1.69	-48.03
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967582	1	38	0.0	-47.67	303.77	-1.16	-48.83
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967583	0	37	-1.0	-49.58	301.32	-1.72	-51.30
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967583	1	38	0.0	-45.66	304.42	-1.41	-47.07
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967584	0	38	0.0	-43.64	304.85	-1.01	-44.65
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967585	0	36	0.0	-42.08	290.40	-0.44	-42.52
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967586	0	38	0.0	-43.68	304.85	-1.01	-44.69
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)N3CCCC3)CC12	REAL250004967587	0	40	0.0	-75.18	310.84	-0.36	-75.54
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967588	0	39	0.0	-39.65	306.79	0.37	-39.28
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)[C@H]2C[C@H]21	REAL250004967589	0	37	0.0	-73.57	301.26	-0.93	-74.50
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004967590	0	39	0.0	-48.07	303.83	0.18	-47.89
O=C([N-]S(=O)(=O)N1CCCC1)C12CCC1CC[NH2+]2	REAL250004967591	0	37	0.0	-48.49	294.78	-0.19	-48.68
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C(N)=N1	REAL250004967592	0	32	-1.0	-53.14	282.31	-1.67	-54.81
O=C([N-]S(=O)(=O)N1CCCC1)C12CC(C1)C[NH2+]2	REAL250004967593	0	34	0.0	-49.10	280.63	-0.98	-50.08
O=C([N-]S(=O)(=O)N1CCCC1)C12CCC(C[NH2+]1)C2	REAL250004967594	0	37	0.0	-44.76	295.91	-0.32	-45.08
O=C([N-]S(=O)(=O)N1CCCC1)C12CC1C[NH2+]CCC2	REAL250004967595	0	40	0.0	-70.87	313.74	0.51	-70.36
C=CCCC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967596	0	35	-1.0	-49.29	296.99	-1.66	-50.95
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967596	1	36	0.0	-47.08	300.08	-1.33	-48.41
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967597	0	41	0.0	-43.73	326.36	-0.23	-43.96
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)S1	REAL250004967598	0	33	0.0	-82.94	298.38	-1.27	-84.21
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967599	0	41	0.0	-43.76	326.35	-0.23	-43.99
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967600	0	39	0.0	-60.60	312.94	0.32	-60.28
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967601	0	37	0.0	-41.76	306.41	0.12	-41.64
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967602	0	36	0.0	-54.82	289.93	-0.75	-55.57
O=C([N-]S(=O)(=O)N1CCCC1)C1=CCC[NH2+]CC1	REAL250004967603	0	37	0.0	-73.94	295.06	0.18	-73.76
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967604	0	41	0.0	-51.31	313.11	-1.27	-52.58
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967605	0	42	0.0	-43.45	313.75	-0.50	-43.95
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967606	0	39	0.0	-60.53	306.45	-0.50	-61.03
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967607	0	38	-1.0	-48.86	321.44	0.97	-47.89
COCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC[NH2+]C1	REAL250004967608	0	40	0.0	-60.78	320.18	-1.34	-62.12
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967609	0	38	-1.0	-50.50	328.49	-0.89	-51.39
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967609	1	39	0.0	-57.91	329.62	-0.59	-58.50
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967610	0	34	0.0	-80.28	285.08	-1.62	-81.90
CN1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)NCC1=O	REAL250004967611	0	36	-1.0	-45.85	303.25	-3.78	-49.63
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967612	0	36	0.0	-47.24	292.43	-1.19	-48.43
CC(C)C(C(=O)[N-]S(=O)(=O)N1CCCC1)C(C)[NH3+]	REAL250004967613	0	41	0.0	-51.67	312.60	-0.44	-52.11
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967614	0	44	0.0	-41.65	322.72	-0.32	-41.97
N#CCCCC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967615	0	35	-1.0	-50.86	305.04	-1.70	-52.56
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967615	1	36	0.0	-52.55	308.12	-1.37	-53.92
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967616	0	39	0.0	-69.67	305.46	-0.98	-70.65
O=C([N-]S(=O)(=O)N1CCCC1)C1CC12CCC[NH2+]C2	REAL250004967617	0	40	0.0	-49.49	318.45	0.68	-48.81
CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC[NH2+]1	REAL250004967618	0	39	0.0	-46.80	304.16	0.06	-46.74
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967619	0	36	0.0	-61.94	295.57	-0.42	-62.36
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CO1	REAL250004967620	0	33	0.0	-78.40	290.01	-2.27	-80.67
NCC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CO1	REAL250004967620	1	32	-1.0	-53.85	286.54	-2.68	-56.53
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967621	0	32	-1.0	-48.67	277.17	-2.18	-50.85
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967622	0	39	0.0	-76.66	335.46	-0.48	-77.14
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967623	0	36	0.0	-59.16	294.04	-2.57	-61.73
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004967624	0	36	0.0	-58.44	296.01	-1.40	-59.84
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)N3CCCC3)(C1)C2	REAL250004967625	0	37	0.0	-84.32	306.17	-0.91	-85.23
NC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC2(CCC2)C1	REAL250004967626	0	39	-1.0	-48.45	318.35	-0.53	-48.98
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC2(CCC2)C1	REAL250004967626	1	40	0.0	-49.04	318.15	-0.21	-49.25
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004967627	0	38	0.0	-82.22	317.62	0.74	-81.48
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967628	0	44	0.0	-50.63	331.64	-0.49	-51.12
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967629	0	39	0.0	-58.62	306.71	0.03	-58.59
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967630	0	36	0.0	-72.35	295.23	-1.45	-73.80
O=C([N-]S(=O)(=O)N1CCCC1)C(F)C1CC[NH2+]C1	REAL250004967631	0	36	0.0	-63.70	295.18	-0.67	-64.37
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967632	0	37	0.0	-61.19	301.59	-3.25	-64.44
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967633	0	38	-1.0	-45.57	319.74	-3.01	-48.58
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967634	0	36	0.0	-40.57	285.92	-1.41	-41.98
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967635	0	39	0.0	-69.77	309.45	-1.00	-70.77
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967636	0	39	0.0	-48.66	298.59	-0.94	-49.60
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967637	0	39	0.0	-59.79	302.93	-1.19	-60.98
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967638	0	42	0.0	-46.92	315.72	-0.51	-47.43
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967639	0	39	0.0	-69.95	310.31	-0.89	-70.84
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)CC[NH2+]1	REAL250004967640	0	39	0.0	-64.74	310.37	0.04	-64.70
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=NC2=C1CCN2	REAL250004967641	0	35	-1.0	-51.56	299.24	-0.05	-51.61
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2C=CC1[NH2+]C2	REAL250004967642	0	38	0.0	-38.34	298.28	0.42	-37.92
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC(C2CC2)[NH2+]1	REAL250004967643	0	40	0.0	-40.53	322.31	0.94	-39.59
O=C([N-]S(=O)(=O)N1CCCC1)C1[NH2+]CC12CCCC2	REAL250004967644	0	40	0.0	-49.16	315.73	-0.03	-49.19
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967645	0	40	0.0	-47.80	322.12	-1.56	-49.36
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967646	0	37	0.0	-63.95	296.63	-1.92	-65.87
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004967647	0	34	0.0	-44.79	279.40	-0.46	-45.25
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967648	0	40	0.0	-72.99	323.67	0.71	-72.28
O=C([N-]S(=O)(=O)N1CCCC1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004967649	0	38	0.0	-58.48	304.42	-2.12	-60.60
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCOC1	REAL250004967650	0	40	0.0	-56.83	307.93	-1.91	-58.74
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967651	0	34	0.0	-46.63	277.53	-2.20	-48.83
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967652	0	32	-1.0	-47.90	292.54	-1.91	-49.81
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)OC(C[NH3+])=C1	REAL250004967653	0	36	0.0	-81.41	307.59	-1.58	-82.99
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)OC(CN)=C1	REAL250004967653	1	35	-1.0	-55.42	304.12	-1.99	-57.41
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967654	0	36	0.0	-47.77	301.85	-2.15	-49.92
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004967655	0	39	0.0	-54.60	323.40	0.81	-53.79
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)N1CCCC1	REAL250004967656	0	40	0.0	-60.04	320.85	0.60	-59.44
NCC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=CO1	REAL250004967657	0	31	-1.0	-56.38	277.15	-6.19	-62.57
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=CO1	REAL250004967657	1	32	0.0	-58.48	280.61	-5.79	-64.27
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1(F)F	REAL250004967658	0	33	0.0	-60.62	285.60	-1.89	-62.51
O=C([N-]S(=O)(=O)N1CCCC1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004967659	0	40	0.0	-59.36	310.58	0.28	-59.08
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967660	0	40	0.0	-55.29	324.57	0.58	-54.71
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967661	0	42	0.0	-70.37	317.51	-0.07	-70.44
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004967662	0	34	0.0	-42.24	273.33	-0.70	-42.94
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967663	0	39	0.0	-55.90	310.57	-0.07	-55.97
O=C([N-]S(=O)(=O)N1CCCC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004967664	0	37	0.0	-36.97	286.37	0.58	-36.39
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004967665	0	37	0.0	-60.65	289.10	-0.52	-61.17
O=C([N-]S(=O)(=O)N1CCCC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004967666	0	37	0.0	-47.54	295.70	0.17	-47.37
O=C([N-]S(=O)(=O)N1CCCC1)C1CC[NH2+]CC1	REAL250004967667	0	36	0.0	-67.08	289.38	-0.67	-67.75
NC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004967668	0	32	-1.0	-55.03	281.04	-0.52	-55.55
NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004967669	0	32	-1.0	-55.67	280.92	-0.50	-56.17
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004967670	0	36	0.0	-87.91	306.76	-0.35	-88.26
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC[NH2+]C1	REAL250004967671	0	36	0.0	-61.68	288.71	-0.66	-62.34
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967672	0	38	-1.0	-49.77	322.12	0.02	-49.75
CC(C)CC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967673	0	37	-1.0	-49.00	300.13	-1.46	-50.46
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967673	1	38	0.0	-47.49	303.43	-1.14	-48.63
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967674	0	32	-1.0	-48.97	280.42	-6.85	-55.82
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967675	0	32	-1.0	-51.21	275.72	-0.17	-51.38
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967676	0	41	0.0	-43.72	321.03	0.64	-43.08
N[C@H](C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004967677	0	35	-1.0	-48.64	300.65	-0.74	-49.38
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967678	0	41	0.0	-76.63	333.75	-0.29	-76.92
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967679	0	37	-1.0	-50.01	293.30	-1.56	-51.57
NC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004967680	0	35	-1.0	-51.71	285.64	-1.77	-53.48
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004967680	1	36	0.0	-51.97	289.65	-1.58	-53.55
[NH3+]C(CC(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004967681	0	39	0.0	-42.44	321.50	0.47	-41.97
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004967682	0	36	0.0	-78.42	306.77	-0.36	-78.78
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967683	0	38	0.0	-74.45	312.25	-1.07	-75.52
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1N	REAL250004967684	0	35	-1.0	-55.52	298.80	0.25	-55.27
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CC=C1N	REAL250004967685	0	35	-1.0	-56.68	298.70	0.26	-56.42
NC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004967686	0	35	-1.0	-51.25	303.42	0.08	-51.17
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004967687	0	35	-1.0	-51.38	303.42	0.07	-51.31
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004967688	0	39	0.0	-65.15	306.51	0.10	-65.05
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004967689	0	34	0.0	-40.27	279.87	-0.52	-40.79
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C2NCCC2=C1	REAL250004967690	0	36	-1.0	-56.29	305.92	0.81	-55.48
CC(N)(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC1	REAL250004967691	0	35	-1.0	-50.55	289.46	-1.45	-52.00
CC([NH3+])(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC1	REAL250004967691	1	36	0.0	-48.52	291.76	-1.10	-49.62
CCCC(C)(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967692	0	37	-1.0	-47.35	301.52	-1.59	-48.94
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967692	1	38	0.0	-48.05	302.72	-1.29	-49.34
O=C([N-]S(=O)(=O)N1CCCC1)C1CC12CC[NH2+]CC2	REAL250004967693	0	40	0.0	-67.29	318.61	0.60	-66.69
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967694	0	33	0.0	-67.09	285.17	-5.58	-72.67
NCC(=O)NCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967694	1	32	-1.0	-46.68	281.87	-5.98	-52.66
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004967695	0	38	0.0	-64.65	302.25	-2.76	-67.41
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004967696	0	36	0.0	-42.75	301.30	0.30	-42.45
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004967697	0	39	0.0	-61.52	303.00	-1.16	-62.68
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004967698	0	36	0.0	-53.39	301.17	0.00	-53.39
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967699	0	35	-1.0	-46.53	301.22	0.50	-46.03
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967700	0	38	0.0	-53.44	308.35	-0.18	-53.62
COC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC[NH2+]CC1	REAL250004967701	0	40	0.0	-54.52	308.28	-1.84	-56.36
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1CCCC[NH2+]1	REAL250004967702	0	36	0.0	-41.88	289.83	-0.49	-42.37
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967703	0	35	-1.0	-46.87	309.37	-1.73	-48.60
N[C@@H](C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004967704	0	35	-1.0	-48.65	300.68	-0.74	-49.39
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1CCCC[NH2+]1	REAL250004967705	0	36	0.0	-41.92	289.30	-0.47	-42.39
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967706	0	35	-1.0	-50.21	307.42	-1.76	-51.97
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967707	0	37	-1.0	-46.17	298.82	-1.37	-47.54
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967707	1	38	0.0	-46.43	299.90	-1.09	-47.52
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004967708	0	34	0.0	-71.63	282.50	-0.60	-72.23
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967709	0	36	0.0	-41.05	290.38	-0.33	-41.38
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967710	0	42	0.0	-68.86	328.93	0.77	-68.09
O=C([N-]S(=O)(=O)N1CCCC1)C1C[NH2+]CCO1	REAL250004967711	0	34	0.0	-64.52	281.45	-1.86	-66.38
O=C([N-]S(=O)(=O)N1CCCC1)C1CNCCO1	REAL250004967711	1	33	-1.0	-51.68	278.26	-3.22	-54.90
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967712	0	38	-1.0	-49.74	322.09	0.02	-49.72
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCCC1	REAL250004967713	0	42	0.0	-72.07	329.48	0.76	-71.31
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967714	0	40	0.0	-70.91	323.08	-0.18	-71.09
O=C([N-]S(=O)(=O)N1CCCC1)C1CSCN1	REAL250004967715	0	30	-1.0	-45.67	267.84	-2.86	-48.53
O=C([N-]S(=O)(=O)N1CCCC1)C1CSC[NH2+]1	REAL250004967715	1	31	0.0	-40.16	269.76	-1.39	-41.55
COCCC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967716	0	35	-1.0	-46.93	298.31	-3.90	-50.83
CCCCC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967717	0	37	-1.0	-49.33	305.68	-1.44	-50.77
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967717	1	38	0.0	-46.28	308.77	-1.11	-47.39
NC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004967718	0	35	-1.0	-48.65	300.65	-0.74	-49.39
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967719	0	39	0.0	-52.07	306.44	0.07	-52.00
[NH3+]CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CC=C1	REAL250004967720	0	39	0.0	-60.35	322.79	0.08	-60.27
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC[NH2+]CC1	REAL250004967721	0	39	0.0	-55.95	302.57	-0.25	-56.20
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC[NH2+]C1	REAL250004967722	0	39	0.0	-46.22	302.52	-0.01	-46.23
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC[NH2+]C1	REAL250004967723	0	36	0.0	-51.97	289.93	-0.86	-52.83
CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC[NH2+]C1	REAL250004967724	0	39	0.0	-56.75	302.83	0.36	-56.39
NC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CC=C1F	REAL250004967725	0	32	-1.0	-49.17	286.48	-0.42	-49.59
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004967726	0	39	0.0	-78.42	309.45	-0.99	-79.41
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004967727	0	39	0.0	-61.48	302.93	-1.16	-62.64
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967728	0	38	0.0	-43.40	300.02	-1.26	-44.66
NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004967729	0	31	-1.0	-52.42	275.91	-1.43	-53.85
O=C([N-]S(=O)(=O)N1CCCC1)C1COCCN1	REAL250004967730	0	33	-1.0	-47.52	277.01	-4.16	-51.68
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC[NH2+]1	REAL250004967731	0	36	0.0	-45.67	288.27	-0.51	-46.18
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967732	0	37	0.0	-41.76	297.88	-2.03	-43.79
O=C(CC1COCCN1)[N-]S(=O)(=O)N1CCCC1	REAL250004967732	1	36	-1.0	-51.40	297.31	-3.17	-54.57
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1COCCN1	REAL250004967733	0	33	-1.0	-47.95	277.70	-4.12	-52.07
NC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)S1	REAL250004967734	0	28	-1.0	-52.47	267.34	-2.36	-54.83
[NH3+]CCOCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967735	0	33	0.0	-63.29	281.56	-2.96	-66.25
NCC1=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CS1	REAL250004967736	0	31	-1.0	-57.48	289.55	-3.89	-61.37
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CS1	REAL250004967736	1	32	0.0	-81.57	293.02	-3.49	-85.06
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967737	0	38	0.0	-64.04	303.71	-1.44	-65.48
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)N1CCCC1	REAL250004967738	0	31	-1.0	-47.87	285.39	-2.17	-50.04
CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)SC(N)=N1	REAL250004967739	0	31	-1.0	-52.49	284.41	-1.75	-54.24
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967740	0	39	0.0	-45.28	328.09	-0.55	-45.83
C=CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC[NH2+]1	REAL250004967741	0	40	0.0	-48.29	318.93	0.67	-47.62
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967742	0	36	-1.0	-56.27	303.97	-3.31	-59.58
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCCC[NH2+]1	REAL250004967743	0	39	0.0	-40.26	301.39	-0.00	-40.26
NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C(O)=C1	REAL250004967744	0	33	-1.0	-57.40	289.67	-1.96	-59.36
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004967745	0	33	0.0	-81.02	289.70	-2.26	-83.28
NCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004967745	1	32	-1.0	-54.69	286.24	-2.67	-57.36
O=C([N-]S(=O)(=O)N1CCCC1)C12CCC(CC1)[NH2+]2	REAL250004967746	0	37	0.0	-46.52	295.47	-0.46	-46.98
O=C([N-]S(=O)(=O)N1CCCC1)C1(F)CC[NH2+]C1	REAL250004967747	0	33	0.0	-58.81	276.69	-1.47	-60.28
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967748	0	38	0.0	-62.12	302.36	-3.09	-65.21
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)N1CCCC1	REAL250004967749	0	40	0.0	-43.61	325.70	-0.91	-44.52
[NH3+]C(CC(=O)[N-]S(=O)(=O)N1CCCC1)C1CC1	REAL250004967750	0	36	0.0	-42.69	294.84	-1.04	-43.73
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967751	0	32	-1.0	-46.04	282.64	-0.11	-46.15
COCC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967752	0	32	-1.0	-47.18	277.09	-4.67	-51.85
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967753	0	38	-1.0	-50.65	314.48	0.09	-50.56
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004967754	0	38	-1.0	-49.09	322.06	-0.07	-49.16
O=C([N-]S(=O)(=O)N1CCCC1)C1C[NH2+]CC12CC2	REAL250004967755	0	37	0.0	-61.41	300.80	-0.29	-61.70
NC(CC(F)F)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967756	0	31	-1.0	-47.83	274.97	-2.74	-50.57
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967757	0	38	0.0	-70.42	294.20	-1.42	-71.84
O=C([N-]S(=O)(=O)N1CCCC1)C1CC12CC[NH2+]C2	REAL250004967758	0	37	0.0	-59.77	302.80	-0.09	-59.86
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967759	0	33	0.0	-63.46	280.18	-3.23	-66.69
O=C([N-]S(=O)(=O)N1CCCC1)C1C[NH2+]CCC1(F)F	REAL250004967760	0	36	0.0	-71.71	298.47	-0.57	-72.28
O=C([N-]S(=O)(=O)N1CCCC1)C1([NH2+]C2CC2)CCC1	REAL250004967761	0	40	0.0	-47.03	322.79	1.00	-46.03
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004967762	0	34	0.0	-70.09	297.10	-3.15	-73.24
NCC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004967762	1	33	-1.0	-46.10	293.64	-3.55	-49.65
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967763	0	32	-1.0	-48.17	281.22	-1.57	-49.74
CN1N=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1N	REAL250004967764	0	32	-1.0	-59.31	284.42	-2.10	-61.41
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967765	0	35	-1.0	-54.13	297.03	0.16	-53.97
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967766	0	44	0.0	-40.89	336.13	1.06	-39.83
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967767	0	40	0.0	-56.09	322.59	-1.67	-57.76
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967768	0	40	-1.0	-49.52	319.55	-1.05	-50.57
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967768	1	41	0.0	-45.58	322.65	-0.73	-46.31
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967769	0	38	0.0	-42.17	308.91	0.18	-41.99
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967770	0	36	-1.0	-51.36	315.01	-2.86	-54.22
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004967771	0	36	0.0	-48.76	287.92	-0.41	-49.17
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967772	0	38	0.0	-41.17	308.02	0.00	-41.17
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967773	0	36	0.0	-39.58	298.26	-0.05	-39.63
NC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CSC=N1	REAL250004967774	0	31	-1.0	-55.00	288.30	-3.84	-58.84
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)N1CCCC1	REAL250004967775	0	37	0.0	-70.67	300.79	-1.31	-71.98
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967776	0	39	0.0	-44.96	298.99	0.16	-44.80
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=N1	REAL250004967777	0	35	0.0	-86.59	306.32	-3.97	-90.56
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967778	0	36	0.0	-65.91	290.30	-0.61	-66.52
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[NH2+]CCO1	REAL250004967779	0	34	0.0	-64.50	281.42	-1.85	-66.35
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1CNCCO1	REAL250004967779	1	33	-1.0	-51.72	277.73	-3.19	-54.91
NC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004967780	0	31	-1.0	-57.21	276.95	-1.54	-58.75
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004967781	0	36	0.0	-46.13	289.72	-1.46	-47.59
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)C[NH2+]CCO1	REAL250004967782	0	37	0.0	-47.43	294.91	-2.19	-49.62
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CNCCO1	REAL250004967782	1	36	-1.0	-51.84	293.80	-3.49	-55.33
O=C([N-]S(=O)(=O)N1CCCC1)C1CNC2=CC=CC=C21	REAL250004967783	0	36	-1.0	-51.88	305.19	0.50	-51.38
NC(CC1CC1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967784	0	35	-1.0	-46.15	296.76	-1.46	-47.61
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967784	1	36	0.0	-45.12	298.88	-1.15	-46.27
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967785	0	39	0.0	-66.95	312.72	0.09	-66.86
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C2C[NH2+]CC2=C1	REAL250004967786	0	37	0.0	-82.97	309.85	0.93	-82.04
NC1=CN=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004967787	0	30	-1.0	-55.39	271.66	-3.39	-58.78
C=CCCCC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967788	0	38	-1.0	-49.08	318.49	-0.88	-49.96
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967788	1	39	0.0	-46.06	321.58	-0.55	-46.61
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1C[NH2+]CCO1	REAL250004967789	0	34	0.0	-64.43	280.91	-1.83	-66.26
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1CNCCO1	REAL250004967789	1	33	-1.0	-51.58	278.25	-3.21	-54.79
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967790	0	41	0.0	-42.04	313.42	-0.78	-42.82
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004967791	0	39	0.0	-54.91	303.61	-0.21	-55.12
NC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCC1	REAL250004967792	0	35	-1.0	-46.80	292.05	-1.74	-48.54
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCC1	REAL250004967792	1	36	0.0	-49.63	288.14	-1.30	-50.93
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967793	0	35	-1.0	-49.71	300.04	0.17	-49.54
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=C2CCNC2=C1	REAL250004967794	0	36	-1.0	-56.38	305.93	0.79	-55.59
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC[NH2+]1	REAL250004967795	0	39	0.0	-48.91	301.60	0.15	-48.76
NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)N=C1	REAL250004967796	0	31	-1.0	-58.79	276.81	-2.40	-61.19
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967797	0	36	0.0	-45.73	298.27	-0.24	-45.97
O=C([N-]S(=O)(=O)N1CCCC1)C1CCC[NH2+]CC1	REAL250004967798	0	39	0.0	-69.54	299.65	0.10	-69.44
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967799	0	39	0.0	-46.63	303.16	-0.07	-46.70
O=C([N-]S(=O)(=O)N1CCCC1)C1CCCC[NH2+]C1	REAL250004967800	0	39	0.0	-56.58	299.87	-0.12	-56.70
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CC=N1	REAL250004967801	0	35	0.0	-69.72	302.10	-2.20	-71.92
NCC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CC=N1	REAL250004967801	1	34	-1.0	-50.59	298.64	-2.60	-53.19
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967802	0	38	0.0	-67.50	312.50	0.02	-67.48
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004967803	0	39	0.0	-86.34	324.46	0.38	-85.96
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC=CC2=C1CCN2	REAL250004967804	0	36	-1.0	-55.28	303.88	0.77	-54.51
NC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)N=C1	REAL250004967805	0	34	-1.0	-57.20	296.98	-1.54	-58.74
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004967806	0	35	-1.0	-55.10	300.95	0.40	-54.70
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967807	0	40	-1.0	-46.23	325.20	-0.90	-47.13
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967807	1	41	0.0	-46.47	326.34	-0.59	-47.06
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967808	0	39	0.0	-63.28	310.87	-0.95	-64.23
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2CCC1[NH2+]C2	REAL250004967809	0	40	0.0	-40.85	306.07	0.49	-40.36
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967810	0	41	0.0	-42.00	313.41	-0.78	-42.78
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967811	0	42	0.0	-40.72	330.48	0.71	-40.01
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1CSCN1	REAL250004967812	0	30	-1.0	-47.09	269.36	-2.76	-49.85
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1CSC[NH2+]1	REAL250004967812	1	31	0.0	-42.12	271.75	-1.42	-43.54
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967813	0	36	0.0	-44.26	290.65	-0.67	-44.93
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967814	0	32	-1.0	-48.95	280.42	-6.85	-55.80
CC1CCC(N)(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967815	0	38	-1.0	-51.94	305.89	-1.19	-53.13
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967815	1	39	0.0	-52.19	310.03	-0.93	-53.12
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967816	0	41	-1.0	-52.19	319.19	-0.71	-52.90
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967816	1	42	0.0	-51.85	318.56	-0.21	-52.06
O=C([N-]S(=O)(=O)N1CCCC1)C1NOC2CCCC21	REAL250004967817	0	37	-1.0	-49.32	296.98	-1.38	-50.70
NC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCOC1	REAL250004967818	0	36	-1.0	-45.84	298.13	-3.51	-49.35
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCOC1	REAL250004967818	1	37	0.0	-46.39	298.23	-3.20	-49.59
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967819	0	41	0.0	-43.31	318.02	-0.63	-43.94
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967820	0	42	0.0	-59.25	329.52	1.01	-58.24
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004967821	0	39	0.0	-90.21	328.28	0.44	-89.77
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967822	0	37	-1.0	-54.40	318.15	-2.18	-56.58
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967822	1	38	0.0	-56.18	321.23	-1.85	-58.03
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967823	0	34	-1.0	-46.05	298.20	-2.91	-48.96
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)N2CCCC2)CCCC1	REAL250004967824	0	42	0.0	-64.79	328.56	-0.15	-64.94
O=C([N-]S(=O)(=O)N1CCCC1)C1NCCC2=C1C=CO2	REAL250004967825	0	36	-1.0	-52.68	304.98	-1.56	-54.24
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967826	0	34	0.0	-40.60	277.49	-4.03	-44.63
O=C([N-]S(=O)(=O)N1CCCC1)C1C2NCCOC21	REAL250004967827	0	34	-1.0	-50.16	277.52	-3.46	-53.62
O=C([N-]S(=O)(=O)N1CCCC1)C1C2[NH2+]CCOC21	REAL250004967827	1	35	0.0	-59.32	288.76	-2.31	-61.63
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967828	0	36	0.0	-42.31	297.81	-3.45	-45.76
O=C([N-]S(=O)(=O)N1CCCC1)C1C2CCC[NH2+]C21	REAL250004967829	0	37	0.0	-58.87	297.08	0.05	-58.82
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967830	0	38	0.0	-45.39	316.51	-1.73	-47.12
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967831	0	38	-1.0	-51.80	301.75	-1.28	-53.08
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967831	1	39	0.0	-51.40	304.36	-0.94	-52.34
CC1=NSC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1N	REAL250004967832	0	31	-1.0	-49.44	282.69	-2.12	-51.56
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967833	0	39	0.0	-60.54	305.77	-0.49	-61.03
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967834	0	35	0.0	-44.53	297.58	-3.71	-48.24
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967834	1	34	-1.0	-43.21	294.12	-4.11	-47.32
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967835	0	42	0.0	-62.46	314.39	0.14	-62.32
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004967836	0	35	0.0	-77.47	301.79	-2.16	-79.63
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967837	0	31	-1.0	-42.10	281.35	-2.40	-44.50
[NH3+]CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCOC1	REAL250004967838	0	40	0.0	-53.78	315.13	-2.11	-55.89
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967839	0	42	0.0	-59.27	329.01	1.04	-58.23
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967840	0	41	-1.0	-52.62	320.69	-0.66	-53.28
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967840	1	42	0.0	-52.26	327.94	-0.49	-52.75
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)N3CCCC3)(C1)CO2	REAL250004967841	0	38	0.0	-75.39	313.91	-2.95	-78.34
COC1CC(N)(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967842	0	36	-1.0	-47.89	302.64	-3.28	-51.17
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967843	0	42	0.0	-61.35	316.65	-0.44	-61.79
[NH3+]CC(CC(=O)[N-]S(=O)(=O)N1CCCC1)C1CCC1	REAL250004967844	0	42	0.0	-56.50	327.38	0.00	-56.50
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004967845	0	36	0.0	-63.65	301.51	-0.64	-64.29
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967846	0	37	0.0	-75.88	302.09	-2.20	-78.08
O=C([N-]S(=O)(=O)N1CCCC1)C1=C2C[NH2+]CCN2C=N1	REAL250004967847	0	37	0.0	-76.99	307.14	-0.07	-77.06
O=C([N-]S(=O)(=O)N1CCCC1)C1=C2CNCCN2C=N1	REAL250004967847	1	36	-1.0	-61.54	304.02	-1.42	-62.96
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967848	0	37	-1.0	-49.63	317.66	-1.33	-50.96
O=C([N-]S(=O)(=O)N1CCCC1)C1C[NH2+]CC12CCC2	REAL250004967849	0	40	0.0	-62.31	312.73	0.16	-62.15
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967850	0	39	0.0	-60.29	313.16	0.40	-59.89
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967851	0	37	-1.0	-49.33	305.68	-1.44	-50.77
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967851	1	38	0.0	-46.30	308.77	-1.11	-47.41
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967852	0	37	-1.0	-45.92	319.37	-1.72	-47.64
NC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=CC=N1	REAL250004967853	0	31	-1.0	-50.79	276.28	-1.42	-52.21
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)N2CCCC2)CCOC1	REAL250004967854	0	40	0.0	-70.19	317.86	-2.79	-72.98
C[C@@]1(CCC(=O)[N-]S(=O)(=O)N2CCCC2)CCC[NH2+]1	REAL250004967855	0	42	0.0	-58.69	327.82	0.53	-58.16
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC(OC)C1	REAL250004967856	0	40	0.0	-52.71	321.39	-1.46	-54.17
N[C@]1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC[C@H](O)C1	REAL250004967857	0	36	-1.0	-52.06	296.04	-5.10	-57.16
CC1(C)CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)[NH2+]C1	REAL250004967858	0	42	0.0	-40.10	323.09	0.71	-39.39
CC1(C(N)C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004967859	0	35	-1.0	-47.21	293.04	-1.93	-49.14
O=C([N-]S(=O)(=O)N1CCCC1)C12COC(C[NH2+]1)C2	REAL250004967860	0	35	0.0	-46.29	287.71	-2.81	-49.10
O=C([N-]S(=O)(=O)N1CCCC1)C12COC(CN1)C2	REAL250004967860	1	34	-1.0	-48.01	284.31	-3.98	-51.99
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967861	0	36	0.0	-70.41	291.20	-1.64	-72.05
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967862	0	34	-1.0	-48.29	300.35	-1.26	-49.55
O=C([N-]S(=O)(=O)N1CCCC1)C1=CCC[NH2+]C1	REAL250004967863	0	34	0.0	-65.89	280.16	-0.60	-66.49
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967864	0	32	-1.0	-52.11	269.93	-5.97	-58.08
O=C([N-]S(=O)(=O)N1CCCC1)C1C[NH2+]CC2=CNN=C21	REAL250004967865	0	37	0.0	-68.01	306.65	-2.08	-70.09
O=C([N-]S(=O)(=O)N1CCCC1)C1CNCC2=CNN=C21	REAL250004967865	1	36	-1.0	-57.47	303.64	-3.45	-60.92
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967866	0	40	0.0	-68.35	308.21	-0.75	-69.10
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967867	0	32	-1.0	-52.11	269.93	-5.97	-58.08
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1CCC[NH2+]C1	REAL250004967868	0	36	0.0	-61.70	288.71	-0.66	-62.36
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)SC=C1	REAL250004967869	0	33	0.0	-47.85	291.73	-1.35	-49.20
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967870	0	37	0.0	-69.97	306.82	-0.91	-70.88
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004967871	0	40	0.0	-64.97	319.62	0.62	-64.35
O=C([N-]S(=O)(=O)N1CCCC1)C12CC(C[NH2+]1)CCC2	REAL250004967872	0	40	0.0	-45.44	306.34	0.22	-45.22
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967873	0	40	0.0	-70.96	320.14	-0.74	-71.70
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=CO1	REAL250004967874	0	33	0.0	-54.26	286.11	-2.33	-56.59
NCC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=CO1	REAL250004967874	1	32	-1.0	-50.43	282.65	-2.73	-53.16
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004967875	0	40	0.0	-41.47	313.23	0.53	-40.94
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967876	0	39	0.0	-61.97	309.55	-0.07	-62.04
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004967877	0	42	0.0	-73.27	320.65	-0.09	-73.36
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967878	0	40	0.0	-40.27	322.16	0.91	-39.36
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967879	0	33	-1.0	-46.94	287.54	-0.37	-47.31
NC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC(F)(F)C1	REAL250004967880	0	35	-1.0	-44.18	304.18	-1.52	-45.70
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC(F)(F)C1	REAL250004967880	1	36	0.0	-51.27	306.92	-1.14	-52.41
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967881	0	36	-1.0	-49.49	299.19	-3.04	-52.53
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967882	0	39	-1.0	-49.57	317.92	-2.92	-52.49
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967882	1	40	0.0	-49.57	319.52	-2.68	-52.25
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967883	0	39	0.0	-45.04	298.98	0.16	-44.88
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CCSC1	REAL250004967884	0	37	0.0	-44.31	303.71	-1.00	-45.31
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967885	0	39	0.0	-61.94	309.55	-0.07	-62.01
[NH3+]CCSCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967886	0	33	0.0	-75.45	292.29	-2.07	-77.52
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)N1CCCC1)C1CC1	REAL250004967887	0	36	0.0	-42.48	290.66	-0.83	-43.31
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)N1CCCC1)C1CC1	REAL250004967888	0	36	0.0	-42.68	294.84	-1.04	-43.72
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967889	0	36	0.0	-42.42	296.88	-0.24	-42.66
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N2CCCC2)C[NH2+]C1	REAL250004967890	0	37	0.0	-61.25	303.50	-0.66	-61.91
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967891	0	42	0.0	-61.74	324.18	0.36	-61.38
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C[NH2+]1	REAL250004967892	0	39	0.0	-44.60	303.63	0.19	-44.41
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCCC2)OC=C1	REAL250004967893	0	33	0.0	-51.67	284.47	-2.39	-54.06
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCCC2)[NH2+]C1	REAL250004967894	0	39	0.0	-46.91	302.62	-0.06	-46.97
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967895	0	35	0.0	-53.31	301.98	-2.44	-55.75
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967895	1	34	-1.0	-48.43	298.53	-2.77	-51.20
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967896	0	37	-1.0	-47.65	294.27	-1.76	-49.41
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967896	1	38	0.0	-48.42	295.45	-1.47	-49.89
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2(CCC2)C[NH2+]1	REAL250004967897	0	40	0.0	-42.80	318.10	0.50	-42.30
O=C([N-]S(=O)(=O)N1CCCC1)C1(CF)CC[NH2+]C1	REAL250004967898	0	36	0.0	-61.86	293.54	-0.55	-62.41
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)[NH2+]C1	REAL250004967899	0	39	0.0	-46.91	302.59	-0.06	-46.97
NC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC(C(F)F)C1	REAL250004967900	0	35	-1.0	-51.15	301.92	-1.59	-52.74
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC(C(F)F)C1	REAL250004967900	1	36	0.0	-48.76	303.44	-1.34	-50.10
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967901	0	36	0.0	-68.28	302.51	-3.25	-71.53
O=C([N-]S(=O)(=O)N1CCCC1)C1[NH2+]CCC12CC2	REAL250004967902	0	37	0.0	-44.81	298.68	0.19	-44.62
O=C([N-]S(=O)(=O)N1CCCC1)C1(C2=CC[NH2+]CC2)CC1	REAL250004967903	0	41	0.0	-72.66	331.07	1.32	-71.34
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004967904	0	42	0.0	-81.57	327.73	-0.24	-81.81
NC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCCCC1	REAL250004967905	0	41	-1.0	-48.25	310.50	-0.02	-48.27
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCCCC1	REAL250004967905	1	42	0.0	-51.24	304.86	-0.19	-51.43
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004967906	0	40	0.0	-47.35	305.96	0.42	-46.93
NC1=CN(CC(=O)[N-]S(=O)(=O)N2CCCC2)N=C1	REAL250004967907	0	32	-1.0	-54.62	284.19	-2.50	-57.12
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967908	0	37	0.0	-69.05	306.14	-0.93	-69.98
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967909	0	36	0.0	-67.76	298.19	-1.44	-69.20
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967910	0	39	0.0	-73.75	317.08	-0.67	-74.42
C#CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC[NH2+]CC1	REAL250004967911	0	41	0.0	-57.85	324.79	1.27	-56.58
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967912	0	36	0.0	-75.23	295.34	-1.50	-76.73
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004967913	0	36	0.0	-54.35	290.62	-1.72	-56.07
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967914	0	34	-1.0	-44.57	295.71	-2.80	-47.37
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC12CCC2	REAL250004967915	0	40	0.0	-72.23	317.50	0.21	-72.02
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)[NH2+]1	REAL250004967916	0	39	0.0	-39.11	309.85	0.31	-38.80
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967917	0	40	0.0	-42.85	305.20	0.05	-42.80
O=C([N-]S(=O)(=O)N1CCCC1)C12CC1CC[NH2+]CC2	REAL250004967918	0	40	0.0	-69.03	312.38	0.64	-68.39
NC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCCCO1	REAL250004967919	0	39	-1.0	-50.38	316.33	-2.45	-52.83
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2(C1)CCC[NH2+]2	REAL250004967920	0	40	0.0	-58.39	319.24	0.41	-57.98
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967921	0	38	0.0	-64.81	305.68	-1.10	-65.91
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004967922	0	36	0.0	-64.93	296.15	-1.20	-66.13
NC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC2CC21	REAL250004967923	0	39	-1.0	-52.12	310.35	-0.55	-52.67
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCC2CC21	REAL250004967923	1	40	0.0	-51.08	309.09	-0.36	-51.44
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCC2)C=C1	REAL250004967924	0	39	0.0	-78.61	329.14	0.24	-78.37
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967925	0	39	0.0	-69.77	309.45	-1.00	-70.77
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967926	0	35	-1.0	-51.97	293.16	-3.81	-55.78
CC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC[NH2+]C1	REAL250004967927	0	39	0.0	-67.26	309.29	-0.17	-67.43
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967928	0	39	0.0	-42.25	311.24	-0.14	-42.39
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967929	0	39	0.0	-43.18	311.10	-0.20	-43.38
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCO1	REAL250004967930	0	37	0.0	-50.47	298.24	-2.82	-53.29
NC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC=CC1	REAL250004967931	0	33	-1.0	-47.87	278.83	-1.94	-49.81
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC=CC1	REAL250004967931	1	34	0.0	-50.36	282.27	-1.68	-52.04
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967932	0	32	0.0	-67.56	275.73	-2.61	-70.17
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967933	0	41	0.0	-70.99	317.60	-0.53	-71.52
CC(C)(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCC[NH2+]1	REAL250004967934	0	42	0.0	-59.78	320.71	0.65	-59.13
NC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCCC1	REAL250004967935	0	38	-1.0	-46.99	308.09	-1.00	-47.99
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCCC1	REAL250004967935	1	39	0.0	-50.16	303.31	-0.53	-50.69
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967936	0	41	-1.0	-47.23	332.34	-0.64	-47.87
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967936	1	42	0.0	-47.36	333.94	-0.23	-47.59
CC(N)(C(=O)[N-]S(=O)(=O)N1CCCC1)C(F)(F)F	REAL250004967937	0	31	-1.0	-43.90	278.64	-2.74	-46.64
O=C([N-]S(=O)(=O)N1CCCC1)C1(CF)CC[NH2+]CC1	REAL250004967938	0	39	0.0	-59.10	307.24	0.04	-59.06
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)N2CCCC2)=N1	REAL250004967939	0	32	-1.0	-58.71	282.22	-2.67	-61.38
O=C([N-]S(=O)(=O)N1CCCC1)C1[NH2+]CCC12CCC2	REAL250004967940	0	40	0.0	-45.48	309.46	0.74	-44.74
C[C@@]1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC[C@@H]([NH3+])C1	REAL250004967941	0	39	0.0	-66.06	309.42	-1.12	-67.18
O=C([N-]S(=O)(=O)N1CCCC1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004967942	0	41	0.0	-71.78	316.49	1.04	-70.74
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967943	0	41	-1.0	-50.38	338.48	-2.21	-52.59
CCOCCC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967944	0	38	-1.0	-46.96	320.16	-2.94	-49.90
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967945	0	39	0.0	-42.28	311.27	-0.14	-42.42
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)CO1	REAL250004967946	0	37	0.0	-67.94	303.05	-3.22	-71.16
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967947	0	36	0.0	-54.04	303.98	-0.16	-54.20
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967948	0	39	0.0	-67.49	306.50	0.06	-67.43
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967949	0	40	-1.0	-51.33	313.18	-0.95	-52.28
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967949	1	41	0.0	-44.06	315.13	-0.63	-44.69
O=C([N-]S(=O)(=O)N1CCCC1)C1CNCC(F)(F)C1	REAL250004967950	0	35	-1.0	-47.12	297.76	-1.83	-48.95
O=C([N-]S(=O)(=O)N1CCCC1)C1CC(F)(F)CC[NH2+]1	REAL250004967951	0	36	0.0	-44.67	300.76	-0.34	-45.01
O=C([N-]S(=O)(=O)N1CCCC1)C1CC(F)(F)CCN1	REAL250004967951	1	35	-1.0	-47.27	298.15	-1.57	-48.84
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967952	0	39	0.0	-69.76	309.46	-1.00	-70.76
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967953	0	40	0.0	-78.23	320.06	-2.72	-80.95
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967954	0	35	-1.0	-49.46	302.44	-3.24	-52.70
O=C([N-]S(=O)(=O)N1CCCC1)C(F)C1CC[NH2+]CC1	REAL250004967955	0	39	0.0	-69.53	315.56	0.03	-69.50
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)N2CCCC2)CC1	REAL250004967956	0	42	0.0	-78.38	319.36	-0.55	-78.93
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967957	0	38	-1.0	-48.00	316.85	-0.28	-48.28
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004967958	0	35	0.0	-84.52	302.70	-2.27	-86.79
NCC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=NO1	REAL250004967959	0	31	-1.0	-54.02	280.73	-3.44	-57.46
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=NO1	REAL250004967959	1	32	0.0	-84.25	284.19	-3.03	-87.28
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967960	0	36	0.0	-60.75	290.30	-1.65	-62.40
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967961	0	42	0.0	-54.09	325.29	-0.09	-54.18
O=C([N-]S(=O)(=O)N1CCCC1)C1(C2CC2)CC[NH2+]C1	REAL250004967962	0	40	0.0	-54.85	311.89	0.90	-53.95
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967963	0	40	0.0	-80.87	321.42	-1.64	-82.51
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967964	0	40	0.0	-44.64	301.37	-0.31	-44.95
O=C([N-]S(=O)(=O)N1CCCC1)C1[NH2+]CCC1C1CC1	REAL250004967965	0	40	0.0	-47.26	318.04	0.70	-46.56
CSC(C)C(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967966	0	35	-1.0	-47.83	299.68	-1.98	-49.81
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CCCC3)C[C@@H]12	REAL250004967967	0	34	0.0	-69.28	286.88	-1.55	-70.83
N#CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCCNC1	REAL250004967968	0	36	-1.0	-46.85	302.82	-1.91	-48.76
N#CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC[NH2+]C1	REAL250004967968	1	37	0.0	-56.69	304.63	-0.76	-57.45
NOCCCC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967969	0	32	-1.0	-50.22	278.99	-2.61	-52.83
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004967970	0	40	0.0	-48.80	314.98	-1.68	-50.48
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)N2CCCC2)CO1	REAL250004967971	0	40	0.0	-73.27	322.60	-2.47	-75.74
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967972	0	41	0.0	-43.72	322.03	-0.48	-44.20
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004967973	0	37	0.0	-48.99	295.70	-1.30	-50.29
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004967973	1	36	-1.0	-47.32	292.12	-2.63	-49.95
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004967974	0	33	0.0	-69.87	288.44	-4.15	-74.02
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=NN1	REAL250004967974	1	33	0.0	-86.73	288.34	-4.14	-90.87
NCC1=NNC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1	REAL250004967974	1	32	-1.0	-47.61	284.98	-4.56	-52.17
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967975	0	39	0.0	-39.67	306.79	0.37	-39.30
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004967976	0	40	0.0	-69.88	313.02	0.19	-69.69
COC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967977	0	32	-1.0	-47.16	277.09	-4.67	-51.83
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967978	0	38	0.0	-42.08	297.10	-1.16	-43.24
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967979	0	38	0.0	-42.11	297.59	-1.18	-43.29
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCCC1	REAL250004967980	0	39	0.0	-39.64	306.80	0.36	-39.28
CC12CC(C(=O)[N-]S(=O)(=O)N3CCCC3)(C1)[NH2+]C2	REAL250004967981	0	37	0.0	-48.15	302.75	-0.50	-48.65
NC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=NS1	REAL250004967982	0	31	-1.0	-49.17	287.62	-2.96	-52.13
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967983	0	41	0.0	-43.62	322.01	-0.50	-44.12
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCC1	REAL250004967984	0	39	0.0	-67.57	306.51	0.07	-67.50
CC(C)(ON)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967985	0	32	-1.0	-52.04	272.90	-1.59	-53.63
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)N1CCCC1)C[NH2+]C2	REAL250004967986	0	37	0.0	-63.17	301.36	-0.21	-63.38
CC(C)(C(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC[NH2+]C1	REAL250004967987	0	40	0.0	-58.66	319.72	0.21	-58.45
CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC[NH2+]C1	REAL250004967988	0	42	0.0	-45.13	314.69	1.19	-43.94
O=C([N-]S(=O)(=O)N1CCCC1)C1(C2CCC[NH2+]2)CC1	REAL250004967989	0	40	0.0	-62.95	317.95	1.16	-61.79
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967990	0	37	0.0	-46.33	289.80	-3.23	-49.56
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967991	0	36	0.0	-52.52	290.93	-1.69	-54.21
CC(C)(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC[NH2+]C1	REAL250004967992	0	42	0.0	-68.72	320.82	0.17	-68.55
NC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC=CCC1	REAL250004967993	0	39	-1.0	-48.11	314.11	-0.52	-48.63
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC=CCC1	REAL250004967993	1	40	0.0	-48.16	315.69	0.07	-48.09
NC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCSCC1	REAL250004967994	0	36	-1.0	-45.72	301.56	-1.08	-46.80
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCSCC1	REAL250004967994	1	37	0.0	-45.72	295.83	0.03	-45.69
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)N3CCCC3)(C1)OC2	REAL250004967995	0	35	0.0	-76.05	292.60	-3.85	-79.90
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004967996	0	35	-1.0	-47.31	308.06	-1.65	-48.96
NC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=C1F	REAL250004967997	0	32	-1.0	-58.76	284.65	-0.41	-59.17
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2(C1)CC[NH2+]C2	REAL250004967998	0	40	0.0	-70.82	318.03	0.36	-70.46
NCC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)S1	REAL250004967999	0	31	-1.0	-50.96	289.99	-3.64	-54.60
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCC2)S1	REAL250004967999	1	32	0.0	-78.70	293.46	-3.24	-81.94
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968000	0	36	0.0	-69.89	306.23	-2.29	-72.18
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968000	1	35	-1.0	-48.66	302.77	-2.69	-51.35
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968001	0	44	0.0	-52.59	333.11	0.18	-52.41
CCOCC(N)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968002	0	35	-1.0	-45.25	299.46	-3.76	-49.01
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968003	0	35	-1.0	-55.90	303.28	-2.51	-58.41
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968003	1	35	-1.0	-50.25	301.52	-2.53	-52.78
CC1(CC(=O)[N-]S(=O)(=O)N2CCCC2)CC[NH2+]C1	REAL250004968004	0	39	0.0	-56.26	304.87	-0.28	-56.54
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968005	0	35	0.0	-69.05	287.36	-1.99	-71.04
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)N2CCCC2)=NO1	REAL250004968006	0	35	0.0	-87.33	305.70	-2.27	-89.60
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968007	0	36	0.0	-48.30	291.10	-1.20	-49.50
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)N1CCCC1)C1=CC=CN=C1	REAL250004968008	0	38	0.0	-44.10	316.41	-1.32	-45.42
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004968009	0	37	0.0	-59.17	296.77	-1.31	-60.48
O=C([N-]S(=O)(=O)N1CCCC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004968010	0	37	0.0	-69.47	296.06	-0.27	-69.74
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)CO1	REAL250004968011	0	37	0.0	-68.56	302.03	-3.29	-71.85
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC([NH3+])CCO1	REAL250004968012	0	40	0.0	-74.21	314.32	-2.84	-77.05
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)N3CCCC3)C[C@H]12	REAL250004968013	0	40	0.0	-62.16	310.53	-0.36	-62.52
O=C([N-]S(=O)(=O)N1CCCC1)C1=CC[NH2+]CCC1	REAL250004968014	0	37	0.0	-70.67	295.03	0.05	-70.62
O=C([N-]S(=O)(=O)N1CCCC1)C1CC[NH2+]C12CCC2	REAL250004968015	0	40	0.0	-57.94	311.82	0.30	-57.64
CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC([NH3+])C1	REAL250004968016	0	36	0.0	-69.06	293.18	-1.74	-70.80
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004968017	0	37	0.0	-70.66	303.12	-0.79	-71.45
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004968018	0	38	0.0	-51.64	298.95	-2.16	-53.80
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)N2CCCC2)O1	REAL250004968019	0	40	0.0	-64.88	315.92	-0.52	-65.40
O=C([N-]S(=O)(=O)N1CCCC1)C1=COC2=C1CNC2	REAL250004968020	0	33	-1.0	-54.77	289.22	-2.56	-57.33
O=C([N-]S(=O)(=O)N1CCCC1)C1=COC2=C1C[NH2+]C2	REAL250004968020	1	34	0.0	-71.55	292.71	-1.06	-72.61
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)N3CCCC3)C21	REAL250004968021	0	40	0.0	-41.92	298.56	0.32	-41.60
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968022	0	39	0.0	-56.09	306.22	-0.34	-56.43
CC1(C)COC(C(=O)[N-]S(=O)(=O)N2CCCC2)C[NH2+]1	REAL250004968023	0	40	0.0	-59.89	317.35	-0.63	-60.52
CC1(C)COC(C(=O)[N-]S(=O)(=O)N2CCCC2)CN1	REAL250004968023	1	39	-1.0	-52.03	314.63	-1.84	-53.87
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CCC1	REAL250004968024	0	39	0.0	-66.24	313.88	-1.06	-67.30
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC=CC1	REAL250004968025	0	37	0.0	-53.59	296.65	-0.35	-53.94
O=C([N-]S(=O)(=O)N1CCCC1)C1CC2CC1C[NH2+]C2	REAL250004968026	0	40	0.0	-72.23	305.33	0.47	-71.76
O=C([N-]S(=O)(=O)N1CCCC1)C1CC[NH2+]C12CC2	REAL250004968027	0	37	0.0	-57.30	300.80	-0.24	-57.54
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968028	0	42	0.0	-63.69	325.90	0.24	-63.45
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004968029	0	36	0.0	-78.79	299.58	-1.49	-80.28
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004968030	0	36	0.0	-70.75	300.63	-1.43	-72.18
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)N3CCCC3)C[C@H]12	REAL250004968031	0	34	0.0	-77.50	285.64	-1.52	-79.02
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)N1CCCC1)C2	REAL250004968032	0	40	0.0	-54.15	311.36	-0.57	-54.72
NC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCCOC1	REAL250004968033	0	39	-1.0	-48.37	312.04	-2.80	-51.17
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CCCOC1	REAL250004968033	1	40	0.0	-48.20	314.80	-2.26	-50.46
O=C([N-]S(=O)(=O)N1CCCC1)C1C=CC[NH2+]C1	REAL250004968034	0	34	0.0	-59.91	280.87	-0.83	-60.74
NC1(C(=O)[N-]S(=O)(=O)N2CCCC2)CC(F)(F)C1	REAL250004968035	0	32	-1.0	-42.97	282.72	-2.19	-45.16
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968036	0	36	-1.0	-47.85	294.76	-3.09	-50.94
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)N1CCCC1	REAL250004968036	1	37	0.0	-40.96	297.27	-1.83	-42.79
O=C([N-]S(=O)(=O)N1CCCC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004968037	0	37	0.0	-42.60	292.38	-0.17	-42.77
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004968038	0	40	0.0	-45.83	314.95	-1.67	-47.50
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)N2CCCC2)C1	REAL250004968039	0	40	0.0	-42.79	325.90	-1.30	-44.09
NC(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC2CC2C1	REAL250004968040	0	39	-1.0	-50.34	316.87	-0.30	-50.64
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCC1)C1CC2CC2C1	REAL250004968040	1	40	0.0	-48.14	319.83	0.07	-48.07
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)N2CCCC2)C=N1	REAL250004968041	0	36	0.0	-82.61	311.31	-2.47	-85.08
CC1CC(C(=O)[N-]S(=O)(=O)N2CCCC2)C[NH2+]1	REAL250004968042	0	36	0.0	-56.39	291.21	-0.80	-57.19
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968043	0	40	-1.0	-48.64	314.89	-0.61	-49.25
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968043	1	41	0.0	-46.01	318.93	-0.32	-46.33
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968044	0	40	-1.0	-48.43	316.48	-0.89	-49.32
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968044	1	41	0.0	-44.75	319.14	-0.54	-45.29
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968045	0	41	0.0	-42.26	320.04	-0.17	-42.43
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968046	0	39	0.0	-40.73	305.58	0.41	-40.32
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968047	0	41	0.0	-42.26	320.04	-0.17	-42.43
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968048	0	42	0.0	-38.22	321.98	1.21	-37.01
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)[C@H]2C[C@H]21	REAL250004968049	0	40	0.0	-72.30	316.34	-0.10	-72.40
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCC1	REAL250004968050	0	42	0.0	-47.75	318.95	1.03	-46.72
O=C([N-]S(=O)(=O)N1CCCCC1)C12CCC1CC[NH2+]2	REAL250004968051	0	40	0.0	-45.19	311.05	0.64	-44.55
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C(N)=N1	REAL250004968052	0	35	-1.0	-52.51	297.04	-0.81	-53.32
O=C([N-]S(=O)(=O)N1CCCCC1)C12CC(C1)C[NH2+]2	REAL250004968053	0	37	0.0	-47.89	295.82	-0.13	-48.02
O=C([N-]S(=O)(=O)N1CCCCC1)C12CCC(C[NH2+]1)C2	REAL250004968054	0	40	0.0	-46.27	310.59	0.48	-45.79
C=CCCC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968055	0	38	-1.0	-48.09	312.17	-0.81	-48.90
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968055	1	39	0.0	-45.64	315.26	-0.48	-46.12
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968056	0	44	0.0	-42.32	341.54	0.62	-41.70
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968057	0	44	0.0	-42.26	341.54	0.62	-41.64
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968058	0	42	0.0	-59.21	328.13	1.17	-58.04
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968059	0	39	0.0	-53.31	305.11	0.09	-53.22
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CCC[NH2+]CC1	REAL250004968060	0	40	0.0	-73.34	309.80	1.05	-72.29
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968061	0	38	0.0	-68.10	298.12	-1.15	-69.25
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968062	0	44	0.0	-67.03	328.47	-0.37	-67.40
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968063	0	42	0.0	-58.81	321.06	0.38	-58.43
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004968064	0	36	0.0	-48.71	292.55	-1.29	-50.00
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968065	0	38	0.0	-61.04	296.47	-1.28	-62.32
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968066	0	37	0.0	-79.02	300.24	-0.78	-79.80
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968067	0	39	0.0	-42.65	305.57	-0.18	-42.83
CC(C)C(C(=O)[N-]S(=O)(=O)N1CCCCC1)C(C)[NH3+]	REAL250004968068	0	44	0.0	-42.93	318.19	0.09	-42.84
N#CCCCC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968069	0	38	-1.0	-49.61	320.22	-0.86	-50.47
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968069	1	39	0.0	-51.14	323.31	-0.53	-51.67
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968070	0	42	0.0	-68.16	320.65	-0.13	-68.29
CCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC[NH2+]1	REAL250004968071	0	42	0.0	-45.64	319.34	0.90	-44.74
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968072	0	39	0.0	-60.47	309.85	0.39	-60.08
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=CO1	REAL250004968073	0	36	0.0	-77.00	305.17	-1.43	-78.43
NCC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=CO1	REAL250004968073	1	35	-1.0	-52.70	301.71	-1.84	-54.54
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968074	0	35	-1.0	-48.01	291.90	-1.32	-49.33
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968075	0	39	0.0	-57.72	309.23	-1.72	-59.44
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004968076	0	39	0.0	-57.00	311.17	-0.56	-57.56
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)N3CCCCC3)(C1)C2	REAL250004968077	0	40	0.0	-83.00	321.35	-0.05	-83.05
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968078	0	41	0.0	-80.93	332.81	1.59	-79.34
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968079	0	42	0.0	-57.01	321.89	0.87	-56.14
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968080	0	39	0.0	-71.34	310.02	-0.59	-71.93
O=C([N-]S(=O)(=O)N1CCCCC1)C(F)C1CC[NH2+]C1	REAL250004968081	0	39	0.0	-62.72	308.55	0.19	-62.53
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968082	0	40	0.0	-54.56	318.10	-2.37	-56.93
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968083	0	41	-1.0	-44.49	334.90	-2.17	-46.66
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968084	0	39	0.0	-39.33	301.08	-0.56	-39.89
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968085	0	42	0.0	-68.26	324.63	-0.15	-68.41
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968086	0	42	0.0	-46.96	313.77	-0.09	-47.05
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968087	0	42	0.0	-58.12	318.11	-0.34	-58.46
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968088	0	42	0.0	-69.61	325.03	-0.05	-69.66
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)CC[NH2+]1	REAL250004968089	0	42	0.0	-63.85	324.57	0.91	-62.94
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968090	0	36	0.0	-57.51	289.33	-1.16	-58.67
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC2C=CC1[NH2+]C2	REAL250004968091	0	41	0.0	-36.90	312.92	1.29	-35.61
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968092	0	40	0.0	-63.18	311.69	-1.07	-64.25
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004968093	0	37	0.0	-44.27	291.08	0.05	-44.22
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968094	0	37	0.0	-45.69	292.18	-1.33	-47.02
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968095	0	35	-1.0	-43.56	309.82	-1.05	-44.61
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968096	0	42	0.0	-53.12	338.01	1.68	-51.44
NCC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)N=CO1	REAL250004968097	0	34	-1.0	-51.06	292.30	-5.35	-56.41
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)N=CO1	REAL250004968097	1	35	0.0	-56.82	295.77	-4.95	-61.77
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1(F)F	REAL250004968098	0	36	0.0	-59.15	300.79	-1.04	-60.19
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004968099	0	37	0.0	-40.75	287.96	0.16	-40.59
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968100	0	42	0.0	-54.40	325.05	0.79	-53.61
O=C([N-]S(=O)(=O)N1CCCCC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004968101	0	40	0.0	-71.60	312.32	1.00	-70.60
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004968102	0	40	0.0	-59.14	304.29	0.33	-58.81
O=C([N-]S(=O)(=O)N1CCCCC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004968103	0	40	0.0	-46.54	310.89	0.99	-45.55
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCC[NH2+]1	REAL250004968104	0	36	0.0	-42.15	284.65	-0.37	-42.52
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC[NH2+]CC1	REAL250004968105	0	39	0.0	-66.29	303.56	0.21	-66.08
NC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004968106	0	35	-1.0	-53.83	296.20	0.32	-53.51
NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=C1	REAL250004968107	0	35	-1.0	-54.45	296.10	0.35	-54.10
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=C1	REAL250004968108	0	39	0.0	-86.47	321.95	0.50	-85.97
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCC[NH2+]C1	REAL250004968109	0	39	0.0	-57.69	304.05	0.16	-57.53
CC(C)C(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968110	0	37	-1.0	-48.86	292.72	-1.53	-50.39
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968110	1	38	0.0	-44.63	297.09	-0.87	-45.50
CC(C)CC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968111	0	40	-1.0	-48.41	316.50	-0.87	-49.28
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968111	1	41	0.0	-45.93	318.98	-0.31	-46.24
[NH3+]CCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968112	0	38	0.0	-71.32	305.94	-1.01	-72.33
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968113	0	35	-1.0	-49.35	293.12	-5.98	-55.33
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968114	0	35	-1.0	-50.42	290.45	0.69	-49.73
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968115	0	44	0.0	-44.60	332.87	1.30	-43.30
N[C@H](C(=O)[N-]S(=O)(=O)N1CCCCC1)C1=CC=CC=C1	REAL250004968116	0	38	-1.0	-49.87	315.83	0.10	-49.77
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968117	0	44	0.0	-75.36	348.93	0.55	-74.81
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968118	0	40	-1.0	-45.72	309.99	-0.68	-46.40
NC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCC1	REAL250004968119	0	38	-1.0	-50.40	300.83	-0.92	-51.32
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCC1	REAL250004968119	1	39	0.0	-50.96	304.82	-0.73	-51.69
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004968120	0	39	0.0	-76.89	321.93	0.49	-76.40
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968121	0	41	0.0	-73.13	327.44	-0.23	-73.36
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=C1N	REAL250004968122	0	38	-1.0	-54.32	313.97	1.09	-53.23
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=CC=C1N	REAL250004968123	0	38	-1.0	-55.45	313.86	1.11	-54.34
NC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCCC2)C=C1	REAL250004968124	0	38	-1.0	-50.16	318.61	0.93	-49.23
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004968125	0	38	-1.0	-50.22	318.61	0.91	-49.31
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968126	0	42	0.0	-63.75	321.69	0.94	-62.81
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004968127	0	37	0.0	-42.05	295.07	0.33	-41.72
CC(N)(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004968128	0	38	-1.0	-49.70	304.19	-0.59	-50.29
CC([NH3+])(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004968128	1	39	0.0	-49.08	305.05	-0.24	-49.32
CCCC(C)(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968129	0	40	-1.0	-49.40	315.27	-0.85	-50.25
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968129	1	41	0.0	-47.05	317.90	-0.45	-47.50
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC[NH2+]C1	REAL250004968130	0	36	0.0	-58.47	284.75	-0.60	-59.07
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968131	0	36	0.0	-65.74	300.35	-4.73	-70.47
NCC(=O)NCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968131	1	35	-1.0	-45.63	297.05	-5.13	-50.76
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968132	0	41	0.0	-63.21	317.41	-1.91	-65.12
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968133	0	39	0.0	-41.37	316.49	1.14	-40.23
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004968134	0	42	0.0	-60.62	317.65	-0.30	-60.92
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968135	0	39	0.0	-51.93	316.35	0.85	-51.08
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968136	0	38	-1.0	-45.39	316.38	1.35	-44.04
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968137	0	38	0.0	-39.51	301.98	0.09	-39.42
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968138	0	41	0.0	-52.06	323.53	0.67	-51.39
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968139	0	36	0.0	-39.97	294.34	0.31	-39.66
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1CCCC[NH2+]1	REAL250004968140	0	39	0.0	-40.55	304.48	0.38	-40.17
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968141	0	38	-1.0	-49.03	322.58	-0.92	-49.95
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968142	0	37	-1.0	-45.17	295.48	-1.17	-46.34
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968142	1	38	0.0	-44.63	297.05	-0.88	-45.51
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1CCC[NH2+]1	REAL250004968143	0	36	0.0	-41.36	285.86	-0.36	-41.72
N[C@@H](C(=O)[N-]S(=O)(=O)N1CCCCC1)C1=CC=CC=C1	REAL250004968144	0	38	-1.0	-49.89	315.84	0.10	-49.79
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1CCCC[NH2+]1	REAL250004968145	0	39	0.0	-40.57	304.48	0.38	-40.19
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968146	0	38	-1.0	-49.52	322.14	-0.90	-50.42
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968147	0	37	-1.0	-44.71	295.94	-1.18	-45.89
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968147	1	38	0.0	-45.72	295.30	-1.20	-46.92
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968148	0	40	-1.0	-48.17	311.95	-0.56	-48.73
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968148	1	41	0.0	-44.86	315.06	-0.25	-45.11
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004968149	0	37	0.0	-70.18	297.74	0.23	-69.95
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968150	0	39	0.0	-40.27	305.30	0.46	-39.81
O=C([N-]S(=O)(=O)N1CCCCC1)C1C[NH2+]CCO1	REAL250004968151	0	37	0.0	-63.34	296.09	-0.99	-64.33
O=C([N-]S(=O)(=O)N1CCCCC1)C1CNCCO1	REAL250004968151	1	36	-1.0	-50.61	292.90	-2.35	-52.96
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968152	0	36	0.0	-66.10	289.31	-1.38	-67.48
CCCC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968153	0	37	-1.0	-48.23	299.37	-1.37	-49.60
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968153	1	38	0.0	-44.86	302.45	-1.04	-45.90
O=C([N-]S(=O)(=O)N1CCCCC1)C1CSCN1	REAL250004968154	0	33	-1.0	-44.60	282.48	-1.99	-46.59
O=C([N-]S(=O)(=O)N1CCCCC1)C1CSC[NH2+]1	REAL250004968154	1	34	0.0	-42.40	285.61	-0.55	-42.95
COCCC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968155	0	38	-1.0	-45.82	313.49	-3.05	-48.87
CCCCC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968156	0	40	-1.0	-44.91	322.82	-0.56	-45.47
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968156	1	41	0.0	-44.80	323.95	-0.26	-45.06
NC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1=CC=CC=C1	REAL250004968157	0	38	-1.0	-49.90	315.83	0.10	-49.80
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968158	0	42	0.0	-66.12	321.67	0.91	-65.21
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC[NH2+]CC1	REAL250004968159	0	42	0.0	-54.45	317.75	0.60	-53.85
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC[NH2+]C1	REAL250004968160	0	42	0.0	-44.51	317.69	0.83	-43.68
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC[NH2+]C1	REAL250004968161	0	39	0.0	-50.60	305.12	-0.02	-50.62
CCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC[NH2+]C1	REAL250004968162	0	42	0.0	-54.97	318.01	1.22	-53.75
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004968163	0	42	0.0	-77.10	324.61	-0.15	-77.25
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004968164	0	42	0.0	-60.08	318.09	-0.31	-60.39
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968165	0	41	0.0	-41.99	315.20	-0.42	-42.41
NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=N1	REAL250004968166	0	34	-1.0	-51.65	290.63	-0.59	-52.24
NC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004968167	0	35	-1.0	-49.24	283.29	-1.51	-50.75
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004968167	1	36	0.0	-49.83	286.67	-1.27	-51.10
O=C([N-]S(=O)(=O)N1CCCCC1)C1COCCN1	REAL250004968168	0	36	-1.0	-46.38	292.19	-3.32	-49.70
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC[NH2+]1	REAL250004968169	0	39	0.0	-44.53	303.46	0.33	-44.20
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968170	0	40	0.0	-40.46	313.04	-1.19	-41.65
O=C(CC1COCCN1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968170	1	39	-1.0	-50.57	312.03	-2.31	-52.88
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1COCCN1	REAL250004968171	0	36	-1.0	-46.37	292.20	-3.32	-49.69
NC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)S1	REAL250004968172	0	31	-1.0	-51.55	282.51	-1.53	-53.08
[NH3+]CCOCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968173	0	36	0.0	-62.00	296.74	-2.11	-64.11
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968174	0	41	0.0	-62.70	318.80	-0.62	-63.32
CC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968175	0	38	0.0	-64.55	302.41	-1.07	-65.62
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCCCC[NH2+]1	REAL250004968176	0	42	0.0	-39.29	315.47	0.88	-38.41
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968177	0	38	0.0	-59.62	295.00	-1.42	-61.04
NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C(O)=C1	REAL250004968178	0	36	-1.0	-56.66	304.40	-1.10	-57.76
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004968179	0	36	0.0	-79.71	304.86	-1.42	-81.13
NCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004968179	1	35	-1.0	-53.61	301.42	-1.83	-55.44
O=C([N-]S(=O)(=O)N1CCCCC1)C12CCC(CC1)[NH2+]2	REAL250004968180	0	40	0.0	-45.35	310.66	0.38	-44.97
O=C([N-]S(=O)(=O)N1CCCCC1)C1(F)CC[NH2+]C1	REAL250004968181	0	36	0.0	-57.29	292.44	-0.51	-57.80
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968182	0	41	0.0	-60.78	316.92	-2.23	-63.01
[NH3+]C(CC(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004968183	0	39	0.0	-41.25	310.03	-0.19	-41.44
COCC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968184	0	35	-1.0	-43.99	292.79	-3.89	-47.88
O=C([N-]S(=O)(=O)N1CCCCC1)C1C[NH2+]CC12CC2	REAL250004968185	0	40	0.0	-60.51	315.52	0.57	-59.94
NC(CC(F)F)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968186	0	34	-1.0	-46.41	288.63	-1.76	-48.17
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968187	0	41	0.0	-68.98	309.39	-0.57	-69.55
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC12CC[NH2+]C2	REAL250004968188	0	40	0.0	-56.34	316.05	0.74	-55.60
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)C[NH2+]C1	REAL250004968189	0	36	0.0	-54.65	287.57	-0.85	-55.50
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968190	0	36	0.0	-62.81	294.91	-2.37	-65.18
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968191	0	34	0.0	-43.37	290.56	0.08	-43.29
C#CCNCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968191	1	33	-1.0	-48.18	287.58	-1.30	-49.48
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=N1	REAL250004968192	0	37	0.0	-68.81	312.29	-2.31	-71.12
NCC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=N1	REAL250004968192	1	36	-1.0	-44.89	308.83	-2.71	-47.60
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968193	0	35	-1.0	-47.53	295.95	-0.72	-48.25
CN1N=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=C1N	REAL250004968194	0	35	-1.0	-58.40	299.15	-1.24	-59.64
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968195	0	38	-1.0	-53.32	311.77	1.02	-52.30
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968196	0	43	0.0	-61.00	335.82	-0.86	-61.86
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968197	0	43	-1.0	-45.33	336.86	-0.18	-45.51
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968197	1	44	0.0	-44.14	337.83	0.11	-44.03
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968198	0	41	0.0	-40.69	324.09	1.02	-39.67
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004968199	0	39	0.0	-47.51	302.54	0.45	-47.06
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968200	0	38	0.0	-40.12	301.71	0.09	-40.03
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968201	0	41	0.0	-39.78	323.20	0.85	-38.93
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968202	0	39	0.0	-38.17	313.44	0.80	-37.37
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968203	0	40	0.0	-69.83	315.50	-0.45	-70.28
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968204	0	42	0.0	-43.34	314.18	1.01	-42.33
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968205	0	39	0.0	-64.51	305.45	0.23	-64.28
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1C[NH2+]CCO1	REAL250004968206	0	37	0.0	-63.31	296.09	-0.99	-64.30
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1CNCCO1	REAL250004968206	1	36	-1.0	-50.59	292.90	-2.35	-52.94
NC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=N1	REAL250004968207	0	34	-1.0	-56.05	292.11	-0.70	-56.75
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004968208	0	39	0.0	-45.19	304.45	-0.61	-45.80
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)C[NH2+]CCO1	REAL250004968209	0	40	0.0	-46.37	309.63	-1.34	-47.71
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CNCCO1	REAL250004968209	1	39	-1.0	-46.31	307.01	-2.70	-49.01
NC(CC1CC1)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968210	0	38	-1.0	-48.18	310.93	-0.63	-48.81
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968210	1	39	0.0	-43.61	314.06	-0.31	-43.92
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968211	0	42	0.0	-65.68	327.89	0.97	-64.71
NC1=CN=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=N1	REAL250004968212	0	33	-1.0	-54.19	286.82	-2.55	-56.74
C=CCCCC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968213	0	41	-1.0	-47.99	333.68	-0.03	-48.02
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968213	1	42	0.0	-44.61	336.76	0.30	-44.31
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1C[NH2+]CCO1	REAL250004968214	0	37	0.0	-63.35	296.09	-0.99	-64.34
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1CNCCO1	REAL250004968214	1	36	-1.0	-50.59	292.92	-2.35	-52.94
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968215	0	44	0.0	-40.59	328.60	0.07	-40.52
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCC1	REAL250004968216	0	42	0.0	-53.01	317.69	0.68	-52.33
NC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CCC1	REAL250004968217	0	38	-1.0	-49.00	306.34	-0.90	-49.90
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CCC1	REAL250004968217	1	39	0.0	-47.98	303.33	-0.46	-48.44
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968218	0	38	0.0	-56.25	302.09	-0.03	-56.28
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968219	0	38	-1.0	-48.57	315.21	1.02	-47.55
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968220	0	38	0.0	-41.48	298.82	-0.04	-41.52
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968221	0	36	0.0	-66.08	289.25	-1.38	-67.46
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCC[NH2+]1	REAL250004968222	0	42	0.0	-48.45	316.33	1.01	-47.44
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968223	0	38	0.0	-62.35	296.62	-1.29	-63.64
NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)N=C1	REAL250004968224	0	34	-1.0	-57.61	291.97	-1.55	-59.16
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968225	0	39	0.0	-44.53	312.94	0.62	-43.91
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCC[NH2+]CC1	REAL250004968226	0	42	0.0	-70.15	314.88	0.66	-69.49
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968227	0	42	0.0	-44.92	317.80	0.80	-44.12
O=C([N-]S(=O)(=O)N1CCCCC1)C1CCCC[NH2+]C1	REAL250004968228	0	42	0.0	-55.69	314.58	0.75	-54.94
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=CC=N1	REAL250004968229	0	38	0.0	-68.31	317.26	-1.36	-69.67
NCC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=CC=N1	REAL250004968229	1	37	-1.0	-48.25	313.80	-1.76	-50.01
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968230	0	41	0.0	-66.17	327.68	0.87	-65.30
NC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCCCC2)N=C1	REAL250004968231	0	37	-1.0	-56.49	311.62	-0.68	-57.17
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004968232	0	38	-1.0	-53.94	316.11	1.24	-52.70
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968233	0	43	-1.0	-48.31	338.43	-0.08	-48.39
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968233	1	44	0.0	-44.96	341.52	0.25	-44.71
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968234	0	42	0.0	-61.69	326.05	-0.10	-61.79
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968235	0	44	0.0	-40.58	328.60	0.07	-40.51
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1CSCN1	REAL250004968236	0	33	-1.0	-45.97	284.54	-1.91	-47.88
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1CSC[NH2+]1	REAL250004968236	1	34	0.0	-38.89	286.08	-0.53	-39.42
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968237	0	39	0.0	-42.85	305.84	0.18	-42.67
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968238	0	35	-1.0	-47.81	295.60	-6.00	-53.81
CC1CCC(N)(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968239	0	41	-1.0	-47.29	320.57	-0.37	-47.66
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968239	1	42	0.0	-50.99	324.62	-0.05	-51.04
NC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CCOC1	REAL250004968240	0	39	-1.0	-43.90	311.62	-2.57	-46.47
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CCOC1	REAL250004968240	1	40	0.0	-53.34	308.07	-2.17	-55.51
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968241	0	44	0.0	-42.45	332.75	0.23	-42.22
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968242	0	37	-1.0	-45.38	312.92	-2.06	-47.44
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968243	0	37	0.0	-39.46	292.19	-3.17	-42.63
O=C([N-]S(=O)(=O)N1CCCCC1)C1C2NCCOC21	REAL250004968244	0	37	-1.0	-48.71	292.68	-2.62	-51.33
O=C([N-]S(=O)(=O)N1CCCCC1)C1C2[NH2+]CCOC21	REAL250004968244	1	38	0.0	-48.95	293.64	-0.94	-49.89
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968245	0	39	0.0	-41.46	312.53	-2.60	-44.06
O=C([N-]S(=O)(=O)N1CCCCC1)C1C2CCC[NH2+]C21	REAL250004968246	0	40	0.0	-57.43	312.25	0.90	-56.53
NC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004968247	0	35	-1.0	-45.79	286.46	-1.17	-46.96
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004968247	1	36	0.0	-45.39	291.17	-0.92	-46.31
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968248	0	41	-1.0	-50.47	316.91	-0.44	-50.91
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968248	1	42	0.0	-50.34	319.55	-0.10	-50.44
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968249	0	42	0.0	-59.09	320.45	0.37	-58.72
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004968250	0	38	0.0	-75.94	316.95	-1.33	-77.27
COC1CC(N)(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968251	0	39	-1.0	-51.65	316.78	-2.55	-54.20
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968252	0	40	0.0	-62.35	309.45	-1.59	-63.94
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968253	0	38	0.0	-67.75	301.62	-1.28	-69.03
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968254	0	42	0.0	-58.88	328.34	1.25	-57.63
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004968255	0	36	0.0	-48.34	291.68	-0.10	-48.44
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968256	0	40	-1.0	-45.38	322.36	-0.55	-45.93
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968256	1	41	0.0	-44.82	323.93	-0.27	-45.09
NC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=CC=N1	REAL250004968257	0	34	-1.0	-49.61	291.45	-0.58	-50.19
N[C@]1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC[C@H](O)C1	REAL250004968258	0	39	-1.0	-49.93	310.28	-4.34	-54.27
CC1(C(N)C(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004968259	0	38	-1.0	-46.40	307.76	-1.07	-47.47
O=C([N-]S(=O)(=O)N1CCCCC1)C12COC(C[NH2+]1)C2	REAL250004968260	0	38	0.0	-45.13	302.33	-1.94	-47.07
O=C([N-]S(=O)(=O)N1CCCCC1)C12COC(CN1)C2	REAL250004968260	1	37	-1.0	-46.86	299.48	-3.14	-50.00
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968261	0	39	0.0	-68.95	306.38	-0.79	-69.74
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CC[NH2+]C1	REAL250004968262	0	34	0.0	-65.39	280.15	-0.67	-66.06
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CCC[NH2+]C1	REAL250004968263	0	37	0.0	-64.72	295.34	0.25	-64.47
C=CCC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968264	0	35	-1.0	-47.79	292.13	-1.62	-49.41
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968265	0	35	-1.0	-50.89	285.12	-5.13	-56.02
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968266	0	35	-1.0	-50.89	285.12	-5.13	-56.02
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1CCC[NH2+]C1	REAL250004968267	0	39	0.0	-60.52	303.90	0.19	-60.33
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968268	0	40	0.0	-68.71	321.49	-0.04	-68.75
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=CO1	REAL250004968269	0	36	0.0	-53.10	300.83	-1.47	-54.57
NCC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C=CO1	REAL250004968269	1	35	-1.0	-49.65	297.37	-1.88	-51.53
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968270	0	42	0.0	-47.82	318.55	0.75	-47.07
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968271	0	36	-1.0	-46.24	302.24	0.49	-45.75
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968272	0	39	-1.0	-46.77	316.34	-2.59	-49.36
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968273	0	42	0.0	-43.87	313.70	1.02	-42.85
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968274	0	42	0.0	-61.32	324.29	0.78	-60.54
[NH3+]CCSCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968275	0	36	0.0	-74.13	307.47	-1.22	-75.35
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004968276	0	39	0.0	-41.10	305.85	0.02	-41.08
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC1	REAL250004968277	0	39	0.0	-41.22	310.03	-0.19	-41.41
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968278	0	39	0.0	-40.93	312.07	0.59	-40.34
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C[NH2+]1	REAL250004968279	0	42	0.0	-46.09	318.70	0.85	-45.24
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCCCC2)OC=C1	REAL250004968280	0	36	0.0	-50.09	299.64	-1.55	-51.64
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCCCC2)[NH2+]C1	REAL250004968281	0	42	0.0	-39.32	324.84	1.05	-38.27
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968282	0	40	-1.0	-46.56	309.72	-0.88	-47.44
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968282	1	41	0.0	-47.42	310.63	-0.62	-48.04
O=C([N-]S(=O)(=O)N1CCCCC1)C1(CF)CC[NH2+]C1	REAL250004968283	0	39	0.0	-46.83	308.85	0.05	-46.78
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)[NH2+]C1	REAL250004968284	0	42	0.0	-45.24	317.80	0.79	-44.45
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968285	0	39	0.0	-67.04	317.69	-2.40	-69.44
O=C([N-]S(=O)(=O)N1CCCCC1)C1[NH2+]CCC12CC2	REAL250004968286	0	40	0.0	-43.22	313.87	1.04	-42.18
NC1=CN(CC(=O)[N-]S(=O)(=O)N2CCCCC2)N=C1	REAL250004968287	0	35	-1.0	-53.97	298.91	-1.64	-55.61
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968288	0	40	0.0	-68.20	321.42	-0.01	-68.21
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968289	0	39	0.0	-66.47	313.38	-0.61	-67.08
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968290	0	42	0.0	-72.45	332.22	0.18	-72.27
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968291	0	39	0.0	-70.12	309.62	-0.66	-70.78
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004968292	0	39	0.0	-52.95	305.24	-0.86	-53.81
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968293	0	37	-1.0	-46.92	313.38	-1.99	-48.91
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)[NH2+]1	REAL250004968294	0	42	0.0	-37.69	325.02	1.15	-36.54
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968295	0	41	0.0	-63.51	320.86	-0.25	-63.76
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)N2CCCCC2)CC1	REAL250004968296	0	39	0.0	-63.66	311.34	-0.35	-64.01
CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968297	0	38	0.0	-52.99	306.36	0.13	-52.86
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968298	0	42	0.0	-68.26	324.63	-0.15	-68.41
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968299	0	38	-1.0	-50.77	308.34	-2.97	-53.74
CC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CC[NH2+]C1	REAL250004968300	0	42	0.0	-55.06	323.52	0.65	-54.41
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968301	0	42	0.0	-40.85	326.45	0.71	-40.14
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968302	0	42	0.0	-41.69	326.30	0.66	-41.03
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCCO1	REAL250004968303	0	40	0.0	-49.26	313.43	-1.97	-51.23
NC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC=CC1	REAL250004968304	0	36	-1.0	-46.79	293.48	-1.06	-47.85
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC=CC1	REAL250004968304	1	37	0.0	-49.19	296.76	-0.79	-49.98
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968305	0	35	0.0	-66.25	290.91	-1.76	-68.01
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968306	0	44	0.0	-69.19	332.79	0.32	-68.87
NC(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CCCC1	REAL250004968307	0	41	-1.0	-49.13	319.30	-0.10	-49.23
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCCCC1)C1CCCC1	REAL250004968307	1	42	0.0	-45.49	322.09	0.36	-45.13
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)N2CCCCC2)=N1	REAL250004968308	0	35	-1.0	-57.56	297.38	-1.83	-59.39
C[C@@]1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC[C@@H]([NH3+])C1	REAL250004968309	0	42	0.0	-64.45	324.60	-0.28	-64.73
CCOCCC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968310	0	41	-1.0	-49.15	333.39	-2.11	-51.26
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968311	0	42	0.0	-41.79	326.33	0.64	-41.15
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)CO1	REAL250004968312	0	40	0.0	-66.61	318.23	-2.37	-68.98
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968313	0	39	0.0	-52.65	319.16	0.69	-51.96
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968314	0	42	0.0	-66.17	321.68	0.91	-65.26
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968315	0	43	-1.0	-45.07	332.72	0.13	-44.94
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968315	1	44	0.0	-42.57	330.31	0.21	-42.36
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968316	0	42	0.0	-68.24	324.65	-0.16	-68.40
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968317	0	41	-1.0	-50.17	328.26	0.62	-49.55
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004968318	0	38	0.0	-82.91	317.88	-1.42	-84.33
C[C@H](ON)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968319	0	32	-1.0	-48.97	272.37	-1.46	-50.43
NCC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=NO1	REAL250004968320	0	34	-1.0	-53.21	295.45	-2.58	-55.79
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=NO1	REAL250004968320	1	35	0.0	-83.30	298.92	-2.18	-85.48
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968321	0	39	0.0	-59.53	305.48	-0.81	-60.34
CSC(C)C(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968322	0	38	-1.0	-44.35	316.20	-1.12	-45.47
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CCCCC3)C[C@@H]12	REAL250004968323	0	37	0.0	-68.40	301.08	-0.67	-69.07
C[C@@H](ON)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968324	0	32	-1.0	-50.95	271.47	-1.47	-52.42
NOCCCC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968325	0	35	-1.0	-49.17	294.17	-1.76	-50.93
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968326	0	44	0.0	-42.31	337.22	0.37	-41.94
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004968327	0	40	0.0	-47.76	310.36	-0.44	-48.20
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)O1	REAL250004968327	1	39	-1.0	-46.05	307.28	-1.78	-47.83
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004968328	0	36	0.0	-68.45	303.61	-3.31	-71.76
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=NN1	REAL250004968328	1	36	0.0	-85.32	303.53	-3.29	-88.61
NCC1=NNC(C(=O)[N-]S(=O)(=O)N2CCCCC2)=C1	REAL250004968328	1	35	-1.0	-46.55	300.14	-3.71	-50.26
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968329	0	42	0.0	-38.25	321.96	1.21	-37.04
COC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968330	0	35	-1.0	-46.08	292.25	-3.82	-49.90
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968331	0	41	0.0	-42.45	314.74	-0.42	-42.87
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968332	0	41	0.0	-41.96	315.19	-0.42	-42.38
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968333	0	42	0.0	-38.25	321.96	1.21	-37.04
CC12CC(C(=O)[N-]S(=O)(=O)N3CCCCC3)(C1)[NH2+]C2	REAL250004968334	0	40	0.0	-46.82	317.33	0.39	-46.43
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968335	0	44	0.0	-42.28	337.20	0.35	-41.93
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCCCC1	REAL250004968336	0	42	0.0	-66.18	321.66	0.92	-65.26
CC(C)(ON)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968337	0	35	-1.0	-50.89	288.09	-0.74	-51.63
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)N1CCCCC1)C[NH2+]C2	REAL250004968338	0	40	0.0	-62.13	316.28	0.62	-61.51
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968339	0	40	0.0	-44.75	304.98	-2.38	-47.13
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968340	0	38	0.0	-42.14	298.54	-0.93	-43.07
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968341	0	38	0.0	-42.53	298.08	-0.92	-43.45
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968342	0	39	0.0	-55.03	305.04	-0.81	-55.84
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)N3CCCCC3)(C1)OC2	REAL250004968343	0	38	0.0	-74.58	307.79	-3.01	-77.59
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968344	0	38	-1.0	-46.20	323.22	-0.81	-47.01
N[C@@H](CF)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968345	0	31	-1.0	-41.46	265.65	-2.81	-44.27
CCOCC(N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968346	0	38	-1.0	-46.14	314.13	-2.85	-48.99
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968347	0	37	-1.0	-48.25	299.37	-1.37	-49.62
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968347	1	38	0.0	-44.87	302.45	-1.04	-45.91
CC1(CC(=O)[N-]S(=O)(=O)N2CCCCC2)CC[NH2+]C1	REAL250004968348	0	42	0.0	-54.84	320.04	0.56	-54.28
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968349	0	38	0.0	-69.15	306.78	-1.26	-70.41
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968350	0	39	0.0	-47.32	302.13	0.75	-46.57
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968351	0	40	0.0	-58.13	311.47	-0.46	-58.59
O=C([N-]S(=O)(=O)N1CCCCC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004968352	0	40	0.0	-71.82	310.61	0.57	-71.25
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)CO1	REAL250004968353	0	40	0.0	-67.17	317.21	-2.45	-69.62
O=C([N-]S(=O)(=O)N1CCCCC1)C1=CC[NH2+]CCC1	REAL250004968354	0	40	0.0	-69.15	310.18	0.89	-68.26
CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC([NH3+])C1	REAL250004968355	0	39	0.0	-67.52	307.82	-0.87	-68.39
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968356	0	40	0.0	-69.63	317.83	0.07	-69.56
O=C([N-]S(=O)(=O)N1CCCCC1)C1=COC2=C1CNC2	REAL250004968357	0	36	-1.0	-53.54	304.38	-1.72	-55.26
O=C([N-]S(=O)(=O)N1CCCCC1)C1=COC2=C1C[NH2+]C2	REAL250004968357	1	37	0.0	-70.61	307.46	-0.20	-70.81
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968358	0	42	0.0	-57.85	321.79	0.46	-57.39
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CCC1	REAL250004968359	0	42	0.0	-64.84	329.07	-0.21	-65.05
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC=CC1	REAL250004968360	0	40	0.0	-52.88	311.26	0.52	-52.36
O=C([N-]S(=O)(=O)N1CCCCC1)C1CC[NH2+]C12CC2	REAL250004968361	0	40	0.0	-55.70	315.43	0.64	-55.06
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968362	0	39	0.0	-75.42	312.65	-0.62	-76.04
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)N2CCCCC2)C1	REAL250004968363	0	39	0.0	-69.25	316.13	-0.59	-69.84
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)N3CCCCC3)C[C@H]12	REAL250004968364	0	37	0.0	-76.67	299.85	-0.64	-77.31
O=C([N-]S(=O)(=O)N1CCCCC1)C1C=CC[NH2+]C1	REAL250004968365	0	37	0.0	-58.35	295.52	0.04	-58.31
NC1(C(=O)[N-]S(=O)(=O)N2CCCCC2)CC(F)(F)C1	REAL250004968366	0	35	-1.0	-41.88	297.36	-1.31	-43.19
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968367	0	39	-1.0	-46.71	309.94	-2.25	-48.96
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)N1CCCCC1	REAL250004968367	1	40	0.0	-39.46	312.48	-0.98	-40.44
O=C([N-]S(=O)(=O)N1CCCCC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004968368	0	40	0.0	-41.13	307.73	0.69	-40.44
CC1CC(C(=O)[N-]S(=O)(=O)N2CCCCC2)C[NH2+]1	REAL250004968369	0	39	0.0	-55.12	305.85	0.07	-55.05
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968370	0	41	0.0	-69.44	333.44	0.81	-68.63
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004968371	0	39	0.0	-49.35	331.66	0.60	-48.75
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968372	0	41	0.0	-62.75	328.72	0.55	-62.20
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004968373	0	39	0.0	-58.21	328.43	0.73	-57.48
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004968374	0	39	0.0	-42.01	324.94	1.54	-40.47
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004968375	0	38	0.0	-67.45	319.77	0.16	-67.29
CC(N)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968376	0	34	-1.0	-49.81	294.52	-0.98	-50.79
CC(C)C(N)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968377	0	40	-1.0	-46.78	331.27	0.78	-46.00
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968377	1	41	0.0	-45.96	332.40	1.08	-44.88
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004968378	0	41	0.0	-72.69	341.26	0.95	-71.74
CC[C@H](N)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968379	0	37	-1.0	-49.81	316.97	-0.25	-50.06
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968379	1	38	0.0	-45.90	317.85	0.16	-45.74
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CON	REAL250004968380	0	32	-1.0	-51.13	287.05	-0.23	-51.36
C[NH2+]CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968381	0	35	0.0	-44.31	298.45	0.70	-43.61
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC1	REAL250004968382	0	36	0.0	-50.91	310.85	0.16	-50.75
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004968382	1	35	-1.0	-47.55	307.94	-0.13	-47.68
C[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968383	0	38	0.0	-56.79	320.01	1.24	-55.55
CC([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968384	0	38	0.0	-44.19	315.42	0.23	-43.96
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004968385	0	39	0.0	-55.50	324.29	1.30	-54.20
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968386	0	41	0.0	-40.96	337.30	2.06	-38.90
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004968387	0	39	0.0	-39.97	333.90	2.19	-37.78
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CNC1CC1	REAL250004968387	1	38	-1.0	-49.27	328.98	0.98	-48.29
C[C@@H](N)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968388	0	34	-1.0	-49.45	295.79	-0.92	-50.37
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968389	0	38	0.0	-42.40	319.11	1.14	-41.26
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968390	0	40	-1.0	-48.68	323.03	0.32	-48.36
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968390	1	41	0.0	-45.59	335.26	0.69	-44.90
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004968391	0	39	0.0	-44.00	321.58	1.52	-42.48
C[C@H](N)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968392	0	34	-1.0	-48.94	297.99	-1.00	-49.94
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968393	0	40	-1.0	-46.14	335.07	0.71	-45.43
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968393	1	41	0.0	-45.80	334.86	0.68	-45.12
CC[NH2+]CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968394	0	38	0.0	-42.90	320.14	1.55	-41.35
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004968395	0	39	0.0	-67.07	324.56	0.58	-66.49
CCCC(N)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968396	0	40	-1.0	-46.96	336.65	0.62	-46.34
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968396	1	41	0.0	-46.20	337.78	0.91	-45.29
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968397	0	38	0.0	-43.17	315.34	1.20	-41.97
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968398	0	38	0.0	-62.57	315.66	0.05	-62.52
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968399	0	38	0.0	-44.19	315.42	0.23	-43.96
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968400	0	38	0.0	-44.36	315.41	0.22	-44.14
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004968401	0	39	0.0	-49.54	325.75	0.66	-48.88
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004968401	1	38	-1.0	-50.68	322.44	0.36	-50.32
CC([NH3+])CCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968402	0	41	0.0	-65.91	337.74	0.89	-65.02
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004968403	0	41	0.0	-42.44	330.62	0.84	-41.60
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968404	0	37	-1.0	-50.09	314.76	-0.17	-50.26
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968404	1	38	0.0	-44.91	320.06	0.08	-44.83
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004968405	0	39	0.0	-55.10	326.79	1.03	-54.07
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968406	0	37	0.0	-44.81	325.88	2.04	-42.77
C#CCNCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968406	1	36	-1.0	-50.16	322.90	0.66	-49.50
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968407	0	41	0.0	-41.58	337.02	2.04	-39.54
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968408	0	41	0.0	-57.61	337.40	1.93	-55.68
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968409	0	41	0.0	-42.20	332.57	2.00	-40.20
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004968410	0	39	0.0	-66.96	328.35	0.51	-66.45
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004968411	0	41	0.0	-63.78	331.95	0.66	-63.12
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004968412	0	39	0.0	-45.32	330.75	0.96	-44.36
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004968412	1	38	-1.0	-46.90	326.03	0.71	-46.19
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968413	0	41	0.0	-69.11	336.94	0.67	-68.44
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968414	0	38	0.0	-43.35	316.91	1.22	-42.13
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)CC2=CC=CC=C2)CC1	REAL250004968415	0	39	0.0	-48.26	330.38	1.87	-46.39
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004968416	0	37	0.0	-66.30	319.24	1.22	-65.08
C=CCC(N)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968417	0	38	-1.0	-49.87	327.46	0.33	-49.54
CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968418	0	41	0.0	-54.41	341.69	2.09	-52.32
C[C@H](ON)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968419	0	35	-1.0	-50.57	311.73	0.41	-50.16
C[C@@H](ON)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968420	0	35	-1.0	-51.94	311.03	0.41	-51.53
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968421	0	41	0.0	-43.31	333.86	1.03	-42.28
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968422	0	41	0.0	-43.54	333.87	1.03	-42.51
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004968423	0	34	-1.0	-45.68	302.03	-0.83	-46.51
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968424	0	40	-1.0	-46.49	340.42	0.55	-45.94
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC1=CC=CC=C1	REAL250004968424	1	41	0.0	-45.29	341.55	0.85	-44.44
CN(CC1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004968425	0	36	0.0	-63.74	312.39	0.05	-63.69
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C12	REAL250004968426	0	34	0.0	-63.46	305.59	-4.04	-67.50
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C12	REAL250004968427	0	30	-1.0	-42.82	280.34	-5.18	-48.00
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C12	REAL250004968427	1	31	0.0	-45.98	283.27	-4.79	-50.77
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968428	0	33	-1.0	-40.15	300.97	-4.35	-44.50
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968428	1	34	0.0	-44.92	302.10	-4.05	-48.97
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)CON)C=C12	REAL250004968429	0	28	-1.0	-44.48	272.87	-4.42	-48.90
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968430	0	31	0.0	-43.12	284.29	-3.50	-46.62
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C3(N)CC3)C=C12	REAL250004968431	0	31	-1.0	-42.89	289.60	-4.26	-47.15
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968432	0	34	0.0	-53.86	305.84	-2.95	-56.81
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C12	REAL250004968433	0	34	0.0	-42.71	301.24	-3.97	-46.68
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C12	REAL250004968434	0	30	-1.0	-42.75	280.06	-5.11	-47.86
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C12	REAL250004968434	1	31	0.0	-45.92	283.66	-4.86	-50.78
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968435	0	34	0.0	-41.79	301.16	-2.99	-44.78
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C12	REAL250004968436	0	30	-1.0	-42.63	280.04	-5.11	-47.74
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C12	REAL250004968436	1	31	0.0	-46.38	283.65	-4.86	-51.24
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968437	0	34	0.0	-41.78	305.96	-2.65	-44.43
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968438	0	34	0.0	-41.78	301.17	-3.00	-44.78
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C12	REAL250004968439	0	34	0.0	-59.39	301.49	-4.14	-63.53
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C12	REAL250004968440	0	34	0.0	-43.71	301.24	-3.97	-47.68
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C12	REAL250004968441	0	34	0.0	-42.67	301.24	-3.97	-46.64
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968442	0	33	-1.0	-40.20	300.98	-4.35	-44.55
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968442	1	34	0.0	-44.31	302.10	-4.05	-48.36
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2ON=C(C)C2=C1	REAL250004968443	0	34	0.0	-41.78	301.16	-2.99	-44.77
CC1=NOC2=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]3C[C@H]3[NH3+])C=C12	REAL250004968444	0	32	0.0	-60.63	294.44	-4.08	-64.71
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])S1	REAL250004968445	0	34	0.0	-67.95	303.31	-1.90	-69.85
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)S1	REAL250004968446	0	32	0.0	-49.24	297.77	-2.06	-51.30
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])S1	REAL250004968447	0	34	0.0	-61.07	301.64	-2.01	-63.08
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])S1	REAL250004968448	0	32	0.0	-57.74	294.51	-1.90	-59.64
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)S1	REAL250004968449	0	32	0.0	-41.93	290.29	-1.13	-43.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])S1	REAL250004968450	0	31	0.0	-65.94	289.63	-2.55	-68.49
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)S1	REAL250004968451	0	27	-1.0	-44.35	264.38	-3.69	-48.04
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])S1	REAL250004968451	1	28	0.0	-46.52	267.69	-3.37	-49.89
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)S1	REAL250004968452	0	33	-1.0	-48.50	297.90	-2.27	-50.77
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)S1	REAL250004968452	1	34	0.0	-45.58	301.35	-1.95	-47.53
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])S1	REAL250004968453	0	34	0.0	-70.99	311.13	-1.76	-72.75
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968454	0	30	-1.0	-47.77	283.06	-2.89	-50.66
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968454	1	31	0.0	-44.79	286.13	-2.56	-47.35
COC1=CC=C(S(=O)(=O)[N-]C(=O)CON)S1	REAL250004968455	0	25	-1.0	-48.99	256.91	-2.93	-51.92
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968456	0	28	0.0	-43.52	268.32	-2.01	-45.53
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)S1	REAL250004968457	0	28	-1.0	-46.20	274.02	-2.77	-48.97
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968458	0	31	0.0	-55.55	289.87	-1.46	-57.01
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])S1	REAL250004968459	0	31	0.0	-43.62	285.28	-2.48	-46.10
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)S1	REAL250004968460	0	32	0.0	-57.17	290.88	-1.28	-58.45
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)S1	REAL250004968461	0	34	0.0	-39.94	307.17	-0.64	-40.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)S1	REAL250004968462	0	32	0.0	-39.89	299.98	-0.45	-40.34
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)S1	REAL250004968463	0	27	-1.0	-47.33	264.11	-3.63	-50.96
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])S1	REAL250004968463	1	28	0.0	-46.31	267.29	-3.31	-49.62
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968464	0	31	0.0	-42.23	285.21	-1.50	-43.73
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)S1	REAL250004968465	0	33	-1.0	-45.25	300.25	-2.24	-47.49
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)S1	REAL250004968465	1	34	0.0	-45.28	302.26	-1.62	-46.90
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)S1	REAL250004968466	0	32	0.0	-42.84	291.46	-1.18	-44.02
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)S1	REAL250004968467	0	27	-1.0	-47.34	264.08	-3.63	-50.97
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])S1	REAL250004968467	1	28	0.0	-46.31	267.29	-3.30	-49.61
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)S1	REAL250004968468	0	33	-1.0	-48.51	297.90	-2.27	-50.78
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)S1	REAL250004968468	1	34	0.0	-45.48	300.94	-1.96	-47.44
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968469	0	31	0.0	-41.96	290.00	-1.16	-43.12
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)S1	REAL250004968470	0	32	0.0	-65.82	294.44	-2.13	-67.95
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968471	0	33	-1.0	-44.72	306.51	-2.09	-46.81
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968471	1	34	0.0	-45.36	307.64	-1.79	-47.15
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968472	0	31	0.0	-42.23	285.20	-1.50	-43.73
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])S1	REAL250004968473	0	31	0.0	-61.38	285.52	-2.66	-64.04
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])S1	REAL250004968474	0	31	0.0	-43.49	285.27	-2.48	-45.97
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])S1	REAL250004968475	0	31	0.0	-43.58	285.28	-2.48	-46.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)S1	REAL250004968476	0	31	-1.0	-46.29	289.92	-2.29	-48.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)S1	REAL250004968476	1	32	0.0	-48.83	291.86	-2.01	-50.84
COC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])S1	REAL250004968477	0	32	0.0	-61.95	301.93	-2.86	-64.81
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])S1	REAL250004968478	0	34	0.0	-64.39	307.60	-1.81	-66.20
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])S1	REAL250004968479	0	34	0.0	-41.77	300.49	-1.86	-43.63
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968480	0	30	-1.0	-47.76	283.05	-2.89	-50.65
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968480	1	31	0.0	-44.87	286.15	-2.56	-47.43
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968481	0	31	-1.0	-43.81	297.98	-4.63	-48.44
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)S1	REAL250004968482	0	32	0.0	-54.62	292.88	-1.61	-56.23
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)S1	REAL250004968483	0	32	0.0	-61.56	300.56	-3.13	-64.69
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968484	0	30	0.0	-43.83	295.75	-0.66	-44.49
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968484	1	29	-1.0	-47.74	292.77	-2.04	-49.78
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968485	0	34	0.0	-40.60	306.88	-0.66	-41.26
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968486	0	34	0.0	-56.38	307.27	-0.78	-57.16
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968487	0	34	0.0	-41.28	302.44	-0.70	-41.98
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)S1	REAL250004968488	0	32	0.0	-64.66	293.87	-2.16	-66.82
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])S1	REAL250004968489	0	34	0.0	-62.55	301.81	-2.04	-64.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)S1	REAL250004968490	0	31	-1.0	-48.61	294.58	-2.15	-50.76
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)S1	REAL250004968490	1	32	0.0	-48.25	293.68	-1.84	-50.09
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])S1	REAL250004968491	0	34	0.0	-67.65	306.80	-2.03	-69.68
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968492	0	31	0.0	-42.28	285.19	-1.50	-43.78
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)S2)CC1	REAL250004968493	0	32	0.0	-47.47	295.92	-0.57	-48.04
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)S1	REAL250004968494	0	30	0.0	-64.57	285.34	-1.44	-66.01
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968495	0	31	-1.0	-44.28	298.29	-2.34	-46.62
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968495	1	32	0.0	-45.03	299.38	-2.02	-47.05
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)S1	REAL250004968496	0	31	-1.0	-46.79	292.25	-5.81	-52.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)S1	REAL250004968497	0	31	-1.0	-46.79	292.25	-5.81	-52.60
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968498	0	34	0.0	-53.20	311.56	-0.61	-53.81
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])S1	REAL250004968499	0	31	0.0	-66.21	296.10	-2.51	-68.72
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)S1	REAL250004968500	0	28	-1.0	-48.87	277.82	-2.24	-51.11
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)S1	REAL250004968501	0	28	-1.0	-50.30	277.12	-2.23	-52.53
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCON)S1	REAL250004968502	0	31	-1.0	-48.82	299.36	-2.51	-51.33
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968503	0	31	-1.0	-45.77	297.47	-4.57	-50.34
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)S1	REAL250004968504	0	31	-1.0	-50.55	293.28	-1.49	-52.04
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968505	0	34	0.0	-42.65	303.72	-1.68	-44.33
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968506	0	34	0.0	-42.76	303.73	-1.68	-44.44
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)S1	REAL250004968507	0	27	-1.0	-41.50	270.86	-3.55	-45.05
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968508	0	33	-1.0	-44.69	306.50	-2.09	-46.78
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)S1	REAL250004968508	1	34	0.0	-45.38	307.64	-1.79	-47.17
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])S1	REAL250004968509	0	29	0.0	-63.03	278.46	-2.59	-65.62
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=N1	REAL250004968510	0	38	0.0	-49.91	322.05	-0.39	-50.30
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=N1	REAL250004968511	0	36	0.0	-55.97	312.35	-0.98	-56.95
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968512	0	37	-1.0	-55.38	330.86	-1.65	-57.03
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968512	1	38	0.0	-54.99	331.99	-1.35	-56.34
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=N1	REAL250004968513	0	38	0.0	-65.73	322.77	-0.80	-66.53
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=N1	REAL250004968514	0	37	0.0	-78.06	314.85	-2.02	-80.08
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=N1	REAL250004968515	0	35	0.0	-58.52	308.86	-2.08	-60.60
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=N1	REAL250004968516	0	37	0.0	-52.67	310.45	-2.00	-54.67
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=N1	REAL250004968517	0	36	0.0	-88.24	316.97	-1.64	-89.88
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=N1	REAL250004968518	0	38	0.0	-51.83	322.08	-0.98	-52.81
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)C1	REAL250004968519	0	38	0.0	-69.20	326.72	-0.39	-69.59
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=N1	REAL250004968520	0	38	0.0	-53.05	324.16	-1.31	-54.36
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=N1	REAL250004968521	0	38	0.0	-80.31	326.89	-1.37	-81.68
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=N1	REAL250004968522	0	38	0.0	-46.67	317.55	-1.33	-48.00
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=N1	REAL250004968523	0	35	0.0	-67.40	305.74	-1.93	-69.33
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=N1	REAL250004968524	0	36	0.0	-52.31	311.04	-0.36	-52.67
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=N1	REAL250004968525	0	36	0.0	-51.34	306.44	-0.86	-52.20
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=N1	REAL250004968526	0	35	0.0	-51.15	301.84	-1.24	-52.39
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=N1	REAL250004968527	0	38	0.0	-74.72	320.44	-0.56	-75.28
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=N1	REAL250004968528	0	34	0.0	-75.98	301.17	-2.67	-78.65
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=N1	REAL250004968529	0	38	0.0	-68.05	320.31	-0.58	-68.63
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)N)=N1	REAL250004968530	0	30	-1.0	-55.00	275.93	-3.81	-58.81
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=N1	REAL250004968530	1	31	0.0	-55.54	279.24	-3.49	-59.03
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(N)C(C)C)=N1	REAL250004968531	0	36	-1.0	-59.60	309.44	-2.40	-62.00
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=N1	REAL250004968531	1	37	0.0	-54.62	312.90	-2.07	-56.69
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=N1	REAL250004968532	0	37	0.0	-81.23	322.67	-1.88	-83.11
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968533	0	33	-1.0	-58.47	294.27	-2.91	-61.38
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968533	1	34	0.0	-53.45	297.37	-2.59	-56.04
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CON)=N1	REAL250004968534	0	28	-1.0	-59.52	268.46	-3.05	-62.57
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968535	0	31	0.0	-52.44	279.86	-2.13	-54.57
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)=N1	REAL250004968536	0	37	-1.0	-60.82	317.23	-1.69	-62.51
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=N1	REAL250004968536	1	38	0.0	-58.68	321.56	-1.59	-60.27
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=N1	REAL250004968537	0	31	-1.0	-56.54	285.56	-2.88	-59.42
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968538	0	34	0.0	-65.24	301.42	-1.59	-66.83
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=N1	REAL250004968539	0	36	0.0	-51.29	311.57	-0.51	-51.80
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)=N1	REAL250004968540	0	37	-1.0	-59.92	321.05	-1.38	-61.30
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=N1	REAL250004968540	1	38	0.0	-53.63	323.35	-1.03	-54.66
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=N1	REAL250004968541	0	34	0.0	-52.71	296.82	-2.60	-55.31
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=N1	REAL250004968542	0	35	0.0	-64.21	301.55	-1.34	-65.55
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=N1	REAL250004968543	0	38	0.0	-50.84	333.22	0.28	-50.56
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=N1	REAL250004968544	0	38	0.0	-61.75	333.09	-0.02	-61.77
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=N1	REAL250004968545	0	37	0.0	-48.94	318.71	-0.78	-49.72
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=N1	REAL250004968546	0	35	0.0	-48.33	311.20	-0.47	-48.80
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=N1	REAL250004968547	0	30	-1.0	-58.05	275.60	-3.71	-61.76
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=N1	REAL250004968547	1	31	0.0	-55.07	278.91	-3.39	-58.46
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=N1	REAL250004968548	0	38	0.0	-49.47	320.89	-0.39	-49.86
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968549	0	34	0.0	-50.86	296.41	-1.52	-52.38
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=N1	REAL250004968550	0	36	-1.0	-55.95	311.47	-2.26	-58.21
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=N1	REAL250004968550	1	37	0.0	-53.88	313.47	-1.64	-55.52
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=N1	REAL250004968551	0	35	0.0	-50.44	302.26	-1.13	-51.57
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=N1	REAL250004968552	0	38	0.0	-50.04	321.21	-0.49	-50.53
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=N1	REAL250004968553	0	30	-1.0	-58.07	275.60	-3.71	-61.78
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=N1	REAL250004968553	1	31	0.0	-54.85	278.53	-3.34	-58.19
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=N1	REAL250004968554	0	36	-1.0	-55.09	312.34	-1.95	-57.04
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=N1	REAL250004968554	1	37	0.0	-53.89	313.47	-1.65	-55.54
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=N1	REAL250004968555	0	36	0.0	-79.23	314.18	-0.54	-79.77
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=N1	REAL250004968556	0	38	0.0	-48.87	321.59	-0.30	-49.17
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968557	0	34	0.0	-50.97	301.54	-1.28	-52.25
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=N1	REAL250004968558	0	35	0.0	-75.29	305.66	-2.15	-77.44
CCCC(N)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968559	0	36	-1.0	-55.44	318.05	-2.21	-57.65
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968559	1	37	0.0	-54.31	319.19	-1.91	-56.22
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968560	0	34	0.0	-51.38	296.74	-1.62	-53.00
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=N1	REAL250004968561	0	34	0.0	-71.26	297.07	-2.78	-74.04
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=N1	REAL250004968562	0	38	0.0	-65.98	321.29	-0.93	-66.91
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=N1	REAL250004968563	0	34	0.0	-52.34	296.49	-2.50	-54.84
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=N1	REAL250004968564	0	34	0.0	-52.32	296.50	-2.50	-54.82
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=N1	REAL250004968565	0	34	-1.0	-59.61	299.75	-2.30	-61.91
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=N1	REAL250004968565	1	35	0.0	-57.40	303.40	-2.12	-59.52
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=N1	REAL250004968566	0	38	0.0	-51.88	320.86	-0.59	-52.47
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=N1	REAL250004968567	0	35	0.0	-71.59	313.48	-2.98	-74.57
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=N1	REAL250004968568	0	37	0.0	-74.21	319.14	-1.93	-76.14
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=N1	REAL250004968569	0	37	0.0	-50.24	312.10	-1.97	-52.21
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968570	0	33	-1.0	-58.48	294.28	-2.92	-61.40
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968570	1	34	0.0	-53.38	297.36	-2.58	-55.96
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=N1	REAL250004968571	0	38	0.0	-50.28	322.25	-0.75	-51.03
COCC(N)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968572	0	34	-1.0	-54.25	309.53	-4.75	-59.00
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=N1	REAL250004968573	0	35	0.0	-58.48	304.68	-1.66	-60.14
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968574	0	35	0.0	-69.90	311.67	-3.16	-73.06
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968575	0	33	0.0	-52.92	307.29	-0.79	-53.71
C#CCNCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968575	1	32	-1.0	-58.63	304.31	-2.16	-60.79
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)CCC1	REAL250004968576	0	38	0.0	-55.12	319.29	-0.40	-55.52
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968577	0	37	0.0	-49.64	318.43	-0.78	-50.42
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=N1	REAL250004968578	0	38	0.0	-46.99	328.09	0.04	-46.95
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=N1	REAL250004968579	0	38	0.0	-74.33	322.17	-0.62	-74.95
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=N1	REAL250004968580	0	38	0.0	-53.10	320.09	-1.45	-54.55
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)=N1	REAL250004968581	0	37	-1.0	-55.28	327.83	-1.33	-56.61
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=N1	REAL250004968581	1	38	0.0	-53.68	328.80	-1.03	-54.71
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)=N1	REAL250004968582	0	37	-1.0	-56.09	323.58	-1.65	-57.74
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=N1	REAL250004968582	1	38	0.0	-54.93	325.23	-1.25	-56.18
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968583	0	37	0.0	-66.23	318.81	-0.90	-67.13
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968584	0	37	0.0	-50.96	315.55	-0.91	-51.87
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=N1	REAL250004968585	0	35	0.0	-74.24	305.09	-2.18	-76.42
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=N1	REAL250004968586	0	37	0.0	-72.54	313.36	-2.14	-74.68
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=N1	REAL250004968587	0	38	0.0	-53.49	317.67	-0.58	-54.07
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=N1	REAL250004968588	0	34	-1.0	-59.35	301.73	-1.96	-61.31
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=N1	REAL250004968588	1	35	0.0	-54.06	308.05	-1.70	-55.76
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=N1	REAL250004968589	0	37	0.0	-77.92	318.34	-2.15	-80.07
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968590	0	34	0.0	-50.91	296.42	-1.53	-52.44
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC(C)=CC(C)=N2)CC1	REAL250004968591	0	35	0.0	-55.07	308.36	-0.91	-55.98
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)=N1	REAL250004968592	0	37	-1.0	-56.39	324.63	-1.85	-58.24
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=N1	REAL250004968593	0	38	0.0	-78.96	323.10	-1.64	-80.60
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=N1	REAL250004968594	0	33	0.0	-73.48	296.57	-1.46	-74.94
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=N1	REAL250004968595	0	36	0.0	-72.13	311.75	-0.52	-72.65
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968596	0	34	-1.0	-55.19	309.87	-2.46	-57.65
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968596	1	35	0.0	-53.92	310.93	-2.14	-56.06
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=N1	REAL250004968597	0	34	-1.0	-61.48	301.52	-5.90	-67.38
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=N1	REAL250004968598	0	34	-1.0	-61.48	301.52	-5.90	-67.38
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=N1	REAL250004968599	0	38	0.0	-69.05	320.63	-0.68	-69.73
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=N1	REAL250004968600	0	38	0.0	-50.59	326.45	-0.96	-51.55
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=N1	REAL250004968601	0	38	0.0	-50.56	326.43	-0.96	-51.52
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=N1	REAL250004968602	0	38	0.0	-75.72	330.11	-1.45	-77.17
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=N1	REAL250004968603	0	38	0.0	-78.81	326.48	-1.44	-80.25
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=N1	REAL250004968604	0	38	0.0	-60.95	321.99	-1.72	-62.67
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=N1	REAL250004968605	0	38	0.0	-72.29	327.75	-1.12	-73.41
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968606	0	37	0.0	-62.83	323.10	-0.74	-63.57
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=N1	REAL250004968607	0	35	-1.0	-57.05	310.20	-1.93	-58.98
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=N1	REAL250004968607	1	36	0.0	-56.67	313.62	-1.66	-58.33
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=N1	REAL250004968608	0	34	0.0	-75.63	307.64	-2.63	-78.26
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968609	0	38	0.0	-62.42	335.90	-0.18	-62.60
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=N1	REAL250004968610	0	31	-1.0	-60.55	288.34	-2.25	-62.80
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=N1	REAL250004968611	0	38	0.0	-66.24	320.86	-1.47	-67.71
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=N1	REAL250004968612	0	36	0.0	-77.58	318.29	-1.55	-79.13
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=N1	REAL250004968613	0	31	-1.0	-59.03	289.04	-2.25	-61.28
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)CCCON)=N1	REAL250004968614	0	34	-1.0	-59.55	310.91	-2.63	-62.18
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968615	0	34	-1.0	-56.14	308.68	-4.59	-60.73
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=N1	REAL250004968616	0	34	-1.0	-61.16	304.82	-1.60	-62.76
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968617	0	37	0.0	-51.39	314.95	-1.70	-53.09
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968618	0	37	0.0	-51.40	314.95	-1.70	-53.10
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=N1	REAL250004968619	0	38	0.0	-63.91	321.84	-1.57	-65.48
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=N1	REAL250004968620	0	30	-1.0	-53.48	281.54	-3.57	-57.05
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968621	0	36	-1.0	-55.25	317.72	-2.11	-57.36
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=CC(C)=N1	REAL250004968621	1	37	0.0	-53.85	318.86	-1.81	-55.66
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=N1	REAL250004968622	0	38	0.0	-53.36	321.79	-1.25	-54.61
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=N1	REAL250004968623	0	32	0.0	-72.35	289.69	-2.61	-74.96
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=N1	REAL250004968624	0	38	0.0	-76.04	325.24	-1.73	-77.77
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=N1	REAL250004968625	0	36	0.0	-85.01	316.71	-1.43	-86.44
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=N1	REAL250004968626	0	36	0.0	-68.16	311.93	-0.73	-68.89
CC1=CC(C)=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=N1	REAL250004968627	0	38	0.0	-63.26	322.92	-0.74	-64.00
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL250004968628	0	30	-1.0	-49.54	279.55	-2.52	-52.06
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL250004968628	1	31	0.0	-48.29	283.15	-2.26	-50.55
NOCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL250004968629	0	28	-1.0	-51.16	272.37	-1.82	-52.98
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL250004968630	0	31	0.0	-45.17	283.78	-0.90	-46.07
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL250004968631	0	30	-1.0	-46.65	279.84	-2.58	-49.23
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL250004968631	1	31	0.0	-48.10	283.16	-2.26	-50.36
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL250004968632	0	30	-1.0	-49.60	279.56	-2.51	-52.11
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC(F)F)=C1	REAL250004968632	1	31	0.0	-48.04	282.78	-2.19	-50.23
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968633	0	33	0.0	-67.05	299.37	-2.30	-69.35
CN1N=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1Cl	REAL250004968634	0	31	0.0	-49.05	293.86	-2.47	-51.52
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968635	0	33	0.0	-41.85	294.37	-2.26	-44.11
CN1N=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1Cl	REAL250004968636	0	31	0.0	-56.92	290.58	-2.31	-59.23
CN1N=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1Cl	REAL250004968637	0	31	0.0	-41.75	286.37	-1.53	-43.28
CN1N=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1Cl	REAL250004968638	0	30	0.0	-65.20	285.69	-2.95	-68.15
CC(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968639	0	26	-1.0	-45.87	260.14	-4.04	-49.91
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968639	1	27	0.0	-46.26	263.75	-3.77	-50.03
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968640	0	32	-1.0	-47.18	294.36	-2.67	-49.85
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968640	1	33	0.0	-45.18	298.31	-2.03	-47.21
CN1N=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1Cl	REAL250004968641	0	33	0.0	-70.20	307.19	-2.16	-72.36
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968642	0	29	-1.0	-46.52	279.12	-3.29	-49.81
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968642	1	30	0.0	-44.81	282.21	-2.96	-47.77
CN1N=CC(S(=O)(=O)[N-]C(=O)CON)=C1Cl	REAL250004968643	0	24	-1.0	-47.45	252.97	-3.33	-50.78
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968644	0	27	0.0	-43.34	264.38	-2.41	-45.75
CN1N=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1Cl	REAL250004968645	0	27	-1.0	-44.83	270.12	-3.17	-48.00
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968646	0	30	0.0	-55.04	285.93	-1.87	-56.91
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968647	0	30	0.0	-43.48	281.34	-2.88	-46.36
CN1N=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1Cl	REAL250004968648	0	31	0.0	-57.09	287.42	-1.75	-58.84
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968649	0	33	0.0	-39.75	303.23	-1.06	-40.81
CN1N=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1Cl	REAL250004968650	0	31	0.0	-39.70	296.08	-0.85	-40.55
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968651	0	26	-1.0	-45.89	260.14	-4.04	-49.93
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968651	1	27	0.0	-46.13	263.78	-3.77	-49.90
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968652	0	30	0.0	-42.06	281.26	-1.90	-43.96
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968653	0	32	-1.0	-47.13	294.39	-2.65	-49.78
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968653	1	33	0.0	-44.75	298.33	-2.02	-46.77
CN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1Cl	REAL250004968654	0	31	0.0	-42.73	287.56	-1.58	-44.31
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968655	0	26	-1.0	-46.14	260.45	-4.09	-50.23
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968655	1	27	0.0	-46.25	263.76	-3.77	-50.02
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968656	0	32	-1.0	-47.03	293.99	-2.67	-49.70
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968656	1	33	0.0	-45.43	297.05	-2.36	-47.79
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968657	0	30	0.0	-41.67	286.06	-1.56	-43.23
CN1N=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1Cl	REAL250004968658	0	31	0.0	-64.82	290.51	-2.53	-67.35
CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968659	0	32	-1.0	-46.56	300.61	-2.53	-49.09
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968659	1	33	0.0	-45.03	303.70	-2.20	-47.23
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968660	0	30	0.0	-42.04	281.26	-1.91	-43.95
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968661	0	30	0.0	-60.79	281.58	-3.06	-63.85
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968662	0	30	0.0	-43.44	281.38	-2.88	-46.32
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968663	0	30	0.0	-43.19	281.34	-2.88	-46.07
CN1N=CC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1Cl	REAL250004968664	0	30	-1.0	-44.97	286.01	-2.70	-47.67
CN1N=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1Cl	REAL250004968664	1	31	0.0	-48.49	287.92	-2.38	-50.87
CN1N=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1Cl	REAL250004968665	0	31	0.0	-61.20	297.99	-3.27	-64.47
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968666	0	33	0.0	-63.94	303.66	-2.22	-66.16
CN1N=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1Cl	REAL250004968667	0	33	0.0	-40.81	296.61	-2.25	-43.06
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968668	0	29	-1.0	-46.59	279.11	-3.29	-49.88
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968668	1	30	0.0	-44.57	282.20	-2.96	-47.53
COCC(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968669	0	30	-1.0	-42.72	294.04	-5.04	-47.76
CN1N=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1Cl	REAL250004968670	0	31	0.0	-53.84	288.94	-2.01	-55.85
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968671	0	31	0.0	-60.87	296.65	-3.53	-64.40
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968672	0	29	0.0	-43.50	291.81	-1.07	-44.57
C#CCNCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968672	1	28	-1.0	-46.46	288.83	-2.45	-48.91
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968673	0	33	0.0	-40.32	302.94	-1.06	-41.38
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968674	0	33	0.0	-55.81	303.32	-1.18	-56.99
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968675	0	33	0.0	-41.02	298.51	-1.11	-42.13
CN1N=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1Cl	REAL250004968676	0	31	0.0	-63.57	289.94	-2.56	-66.13
CN1N=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1Cl	REAL250004968677	0	33	0.0	-61.82	297.87	-2.45	-64.27
CN1N=CC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1Cl	REAL250004968678	0	30	-1.0	-47.26	290.64	-2.55	-49.81
CN1N=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1Cl	REAL250004968678	1	31	0.0	-45.04	292.89	-2.08	-47.12
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968679	0	33	0.0	-66.86	302.86	-2.44	-69.30
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968680	0	30	0.0	-42.01	281.27	-1.91	-43.92
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(Cl)N(C)N=C2)CC1	REAL250004968681	0	31	0.0	-47.53	292.01	-0.98	-48.51
CN1N=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1Cl	REAL250004968682	0	29	0.0	-64.06	281.42	-1.81	-65.87
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968683	0	30	-1.0	-43.01	294.35	-2.75	-45.76
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968683	1	31	0.0	-42.57	296.52	-2.44	-45.01
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968684	0	30	-1.0	-49.14	286.37	-6.28	-55.42
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968685	0	30	-1.0	-49.14	286.37	-6.28	-55.42
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968686	0	33	0.0	-52.81	307.61	-1.02	-53.83
CN1N=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1Cl	REAL250004968687	0	30	0.0	-65.81	292.16	-2.91	-68.72
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968688	0	27	-1.0	-47.63	273.91	-2.63	-50.26
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968689	0	27	-1.0	-47.62	273.91	-2.62	-50.24
CN1N=CC(S(=O)(=O)[N-]C(=O)CCCON)=C1Cl	REAL250004968690	0	30	-1.0	-47.57	295.42	-2.91	-50.48
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968691	0	30	-1.0	-44.43	293.52	-4.97	-49.40
CN1N=CC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=C1Cl	REAL250004968692	0	30	-1.0	-49.17	289.34	-1.90	-51.07
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968693	0	33	0.0	-42.57	299.79	-2.08	-44.65
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968694	0	33	0.0	-42.23	299.83	-2.08	-44.31
CN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1Cl	REAL250004968695	0	26	-1.0	-40.40	266.93	-3.95	-44.35
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968696	0	32	-1.0	-43.40	302.57	-2.49	-45.89
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)N=C1	REAL250004968696	1	33	0.0	-45.06	303.71	-2.20	-47.26
CN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1Cl	REAL250004968697	0	28	0.0	-62.45	274.55	-2.99	-65.44
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968698	0	35	-1.0	-46.43	301.15	-0.92	-47.35
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968698	1	36	0.0	-48.84	300.14	-0.31	-49.15
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968699	0	35	-1.0	-48.04	296.70	-0.84	-48.88
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968699	1	36	0.0	-49.32	301.27	-0.37	-49.69
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968700	0	36	0.0	-44.93	300.22	-0.14	-45.07
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004968701	0	34	0.0	-42.18	286.82	0.38	-41.80
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968702	0	36	0.0	-45.09	301.21	-0.17	-45.26
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004968703	0	38	0.0	-61.16	305.94	0.51	-60.65
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004968704	0	37	0.0	-40.88	303.22	1.19	-39.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004968705	0	35	0.0	-71.36	297.82	-0.09	-71.45
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCCC1	REAL250004968706	0	37	0.0	-46.82	299.14	1.05	-45.77
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004968707	0	35	0.0	-46.45	290.55	0.78	-45.67
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C(N)=N1	REAL250004968708	0	30	-1.0	-51.27	277.68	-0.80	-52.07
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004968709	0	32	0.0	-47.56	275.81	-0.10	-47.66
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004968710	0	35	0.0	-47.36	293.28	0.39	-46.97
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004968711	0	38	0.0	-67.12	307.64	1.44	-65.68
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968712	0	33	-1.0	-45.02	295.38	-0.80	-45.82
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968712	1	34	0.0	-47.46	296.51	-0.50	-47.96
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968713	0	39	0.0	-44.93	321.72	0.64	-44.29
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968714	0	39	0.0	-43.76	321.72	0.64	-43.12
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004968715	0	37	0.0	-60.84	309.55	1.19	-59.65
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968716	0	34	0.0	-54.78	285.20	0.16	-54.62
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004968717	0	35	0.0	-72.40	290.41	1.05	-71.35
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968718	0	33	0.0	-69.07	279.36	-1.17	-70.24
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968719	0	39	0.0	-49.06	308.48	-0.41	-49.47
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004968720	0	37	0.0	-60.00	301.29	0.39	-59.61
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004968721	0	36	-1.0	-49.62	324.94	-0.07	-49.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004968721	1	37	0.0	-58.02	326.03	0.24	-57.78
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004968722	0	31	0.0	-51.02	272.77	-1.29	-52.31
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968723	0	33	0.0	-44.84	277.74	-1.24	-46.08
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004968724	0	32	0.0	-78.38	281.50	-0.80	-79.18
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004968725	0	34	0.0	-47.30	287.41	-0.28	-47.58
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C(C)[NH3+]	REAL250004968726	0	39	0.0	-63.93	309.62	0.33	-63.60
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004968727	0	33	-1.0	-49.49	301.46	-0.88	-50.37
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004968727	1	34	0.0	-53.59	304.54	-0.55	-54.14
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004968728	0	37	0.0	-69.17	301.12	-0.10	-69.27
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004968729	0	38	0.0	-52.02	313.87	1.53	-50.49
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC[NH2+]1	REAL250004968730	0	37	0.0	-44.58	300.11	1.36	-43.22
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004968731	0	34	0.0	-62.13	293.39	0.35	-61.78
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004968732	0	31	0.0	-76.71	285.37	-1.40	-78.11
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004968732	1	30	-1.0	-51.11	281.91	-1.81	-52.92
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004968733	0	30	-1.0	-48.64	274.99	-1.41	-50.05
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968734	0	34	0.0	-59.72	290.47	-1.74	-61.46
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004968735	0	34	0.0	-63.05	294.23	-0.58	-63.63
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004968736	0	35	0.0	-82.26	302.60	-0.08	-82.34
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004968737	0	37	-1.0	-46.73	313.72	0.34	-46.39
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004968737	1	38	0.0	-47.36	313.17	0.67	-46.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004968738	0	36	0.0	-80.73	314.04	1.56	-79.17
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968739	0	37	0.0	-58.95	307.32	1.00	-57.95
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004968740	0	34	0.0	-71.60	290.66	-0.58	-72.18
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004968741	0	34	0.0	-63.27	290.55	0.20	-63.07
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004968742	0	35	0.0	-49.90	293.04	-2.56	-52.46
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968743	0	36	-1.0	-44.54	315.11	-2.13	-46.67
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004968744	0	34	0.0	-39.32	281.27	-0.54	-39.86
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004968745	0	37	0.0	-69.88	307.30	-0.23	-70.11
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004968746	0	37	0.0	-49.69	294.92	-0.09	-49.78
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004968747	0	37	0.0	-59.63	299.35	-0.36	-59.99
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004968748	0	37	0.0	-70.31	306.59	-0.07	-70.38
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC[NH2+]1	REAL250004968749	0	37	0.0	-64.33	307.67	0.83	-63.50
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004968750	0	31	0.0	-59.14	270.57	-1.18	-60.32
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004968751	0	36	0.0	-59.60	295.69	1.00	-58.60
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004968752	0	38	0.0	-38.67	317.48	1.81	-36.86
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004968753	0	38	0.0	-50.85	312.86	0.70	-50.15
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004968754	0	35	0.0	-66.43	293.07	-1.10	-67.53
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004968755	0	32	0.0	-45.98	277.25	0.31	-45.67
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004968756	0	38	0.0	-72.30	320.04	1.56	-70.74
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004968757	0	32	0.0	-49.39	273.55	-1.38	-50.77
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968758	0	30	-1.0	-43.85	290.53	-1.04	-44.89
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)OC(C[NH3+])=C1	REAL250004968759	0	34	0.0	-78.97	302.96	-0.71	-79.68
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)OC(CN)=C1	REAL250004968759	1	33	-1.0	-55.25	301.94	-1.22	-56.47
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004968760	0	34	0.0	-49.37	299.67	-1.38	-50.75
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004968761	0	37	0.0	-54.38	318.22	1.71	-52.67
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004968762	0	38	0.0	-58.61	315.66	1.53	-57.08
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004968763	0	29	-1.0	-56.37	274.96	-5.42	-61.79
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004968763	1	30	0.0	-58.31	275.99	-4.91	-63.22
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004968764	0	31	0.0	-60.51	282.01	-1.06	-61.57
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004968765	0	38	0.0	-57.94	307.02	1.13	-56.81
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968766	0	38	0.0	-53.41	319.96	1.45	-51.96
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004968767	0	32	0.0	-42.03	268.16	0.19	-41.84
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968768	0	37	0.0	-54.78	306.80	0.76	-54.02
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004968769	0	35	0.0	-40.62	282.82	1.41	-39.21
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004968770	0	35	0.0	-58.93	284.35	0.36	-58.57
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004968771	0	35	0.0	-45.96	291.04	1.02	-44.94
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004968772	0	31	0.0	-43.09	265.29	-0.35	-43.44
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004968773	0	34	0.0	-66.41	285.21	0.20	-66.21
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004968774	0	30	-1.0	-53.35	277.47	0.31	-53.04
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004968775	0	30	-1.0	-53.61	276.29	0.37	-53.24
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004968776	0	34	0.0	-86.10	303.13	0.50	-85.60
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004968777	0	34	0.0	-61.05	284.09	0.21	-60.84
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968778	0	32	-1.0	-48.78	274.36	-1.52	-50.30
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968778	1	33	0.0	-46.32	278.31	-0.89	-47.21
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968779	0	35	-1.0	-45.33	299.80	-0.84	-46.17
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968779	1	36	0.0	-46.07	300.85	-0.58	-46.65
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004968780	0	33	0.0	-71.87	287.19	-1.03	-72.90
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004968781	0	30	-1.0	-48.98	274.37	-6.01	-54.99
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004968782	0	30	-1.0	-49.48	271.08	0.69	-48.79
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968783	0	39	0.0	-44.67	317.03	1.51	-43.16
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004968784	0	33	-1.0	-50.71	298.47	0.02	-50.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004968785	0	39	0.0	-75.67	330.18	0.53	-75.14
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004968786	0	35	-1.0	-49.85	291.12	-0.79	-50.64
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004968787	0	33	-1.0	-46.68	281.11	-0.91	-47.59
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004968787	1	34	0.0	-50.16	285.03	-0.70	-50.86
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004968788	0	34	0.0	-77.60	303.20	0.47	-77.13
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004968789	0	36	0.0	-73.53	308.68	-0.25	-73.78
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C=C1N	REAL250004968790	0	33	-1.0	-53.43	294.17	1.12	-52.31
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=CC=C1N	REAL250004968791	0	33	-1.0	-54.48	294.06	1.14	-53.34
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004968792	0	33	-1.0	-49.81	298.79	0.95	-48.86
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004968793	0	33	-1.0	-50.95	299.79	0.92	-50.03
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004968794	0	37	0.0	-64.26	302.93	0.91	-63.35
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004968795	0	32	0.0	-40.63	275.65	0.30	-40.33
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004968796	0	33	-1.0	-50.41	287.28	-0.68	-51.09
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004968796	1	34	0.0	-49.16	289.64	-0.33	-49.49
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968797	0	35	-1.0	-46.10	298.19	-0.72	-46.82
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968797	1	36	0.0	-46.78	299.14	-0.47	-47.25
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004968798	0	31	0.0	-58.44	266.34	-0.58	-59.02
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004968799	0	38	0.0	-64.42	314.85	1.42	-63.00
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004968800	0	31	0.0	-67.04	281.60	-4.75	-71.79
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004968800	1	30	-1.0	-46.11	278.31	-5.16	-51.27
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004968801	0	36	0.0	-64.85	300.07	-1.99	-66.84
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004968802	0	34	0.0	-44.08	297.67	1.15	-42.93
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004968803	0	37	0.0	-61.73	299.27	-0.31	-62.04
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004968804	0	34	0.0	-53.85	297.54	0.85	-53.00
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004968805	0	33	-1.0	-45.49	297.65	1.33	-44.16
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968806	0	33	0.0	-41.47	283.22	0.08	-41.39
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968807	0	36	0.0	-53.42	304.78	0.64	-52.78
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004968808	0	31	0.0	-42.02	275.96	0.30	-41.72
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004968809	0	34	0.0	-41.71	284.19	0.48	-41.23
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968810	0	33	-1.0	-47.03	307.19	-0.97	-48.00
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968810	1	34	0.0	-50.72	306.88	-0.58	-51.30
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968811	0	32	-1.0	-49.97	275.75	-1.58	-51.55
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968811	1	33	0.0	-47.61	277.32	-1.20	-48.81
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004968812	0	31	0.0	-43.88	266.48	-0.41	-44.29
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004968813	0	33	-1.0	-50.73	298.50	0.02	-50.71
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004968814	0	34	0.0	-42.02	285.28	0.43	-41.59
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968815	0	33	-1.0	-45.72	304.73	-0.86	-46.58
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968815	1	34	0.0	-51.05	308.32	-0.66	-51.71
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968816	0	32	-1.0	-46.01	278.62	-1.25	-47.26
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968816	1	33	0.0	-47.77	279.70	-0.95	-48.72
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968817	0	35	-1.0	-44.64	294.19	-0.50	-45.14
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968817	1	36	0.0	-48.02	297.71	-0.32	-48.34
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004968818	0	32	0.0	-70.63	279.01	0.21	-70.42
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004968819	0	34	0.0	-42.57	285.51	0.49	-42.08
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004968820	0	32	0.0	-62.50	276.28	-0.96	-63.46
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004968820	1	31	-1.0	-50.02	273.11	-2.32	-52.34
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004968821	0	31	0.0	-67.30	269.49	-1.36	-68.66
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968822	0	32	-1.0	-45.13	282.57	-1.36	-46.49
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968822	1	33	0.0	-47.43	283.70	-1.07	-48.50
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004968823	0	28	-1.0	-46.55	264.54	-1.73	-48.28
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004968823	1	29	0.0	-42.94	267.06	-0.51	-43.45
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968824	0	33	-1.0	-49.27	292.79	-3.10	-52.37
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968824	1	34	0.0	-48.65	295.87	-2.77	-51.42
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968825	0	35	-1.0	-45.15	304.06	-0.58	-45.73
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968825	1	36	0.0	-47.47	305.20	-0.29	-47.76
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004968826	0	33	-1.0	-47.07	296.03	0.13	-46.94
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004968827	0	37	0.0	-67.63	304.32	0.84	-66.79
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004968828	0	37	0.0	-56.58	297.94	0.63	-55.95
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004968829	0	37	0.0	-47.02	298.91	0.83	-46.19
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004968830	0	34	0.0	-53.20	284.38	-0.05	-53.25
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC[NH2+]C1	REAL250004968831	0	37	0.0	-52.64	299.35	1.22	-51.42
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004968832	0	30	-1.0	-47.72	282.91	0.41	-47.31
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004968833	0	37	0.0	-77.09	305.80	-0.14	-77.23
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004968834	0	37	0.0	-61.07	299.30	-0.31	-61.38
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968835	0	36	0.0	-43.67	296.44	-0.44	-44.11
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004968836	0	29	-1.0	-50.88	272.33	-0.61	-51.49
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004968837	0	30	-1.0	-46.15	264.92	-1.52	-47.67
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004968837	1	31	0.0	-49.23	266.87	-1.23	-50.46
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004968838	0	31	-1.0	-46.62	273.08	-3.25	-49.87
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250004968838	1	32	0.0	-42.77	277.80	-2.01	-44.78
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004968839	0	34	0.0	-46.44	287.09	0.11	-46.33
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004968840	0	35	0.0	-43.45	295.69	-1.27	-44.72
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004968840	1	34	-1.0	-49.73	292.68	-2.30	-52.03
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004968841	0	31	-1.0	-47.62	274.84	-3.39	-51.01
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250004968841	1	32	0.0	-41.92	275.34	-1.91	-43.83
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004968842	0	26	-1.0	-52.27	265.21	-1.60	-53.87
CN1C=NC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004968843	0	31	0.0	-63.43	277.99	-2.14	-65.57
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004968844	0	36	0.0	-63.04	300.05	-0.65	-63.69
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968845	0	33	0.0	-64.95	283.65	-1.09	-66.04
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC[NH2+]1	REAL250004968846	0	38	0.0	-48.05	317.88	1.61	-46.44
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004968847	0	37	0.0	-41.11	295.87	1.00	-40.11
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004968848	0	33	0.0	-43.98	276.55	-1.14	-45.12
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004968849	0	31	-1.0	-56.86	287.50	-1.19	-58.05
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004968850	0	31	0.0	-79.73	287.52	-1.50	-81.23
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004968850	1	30	-1.0	-52.57	284.05	-1.90	-54.47
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004968851	0	35	0.0	-46.05	291.84	0.39	-45.66
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004968852	0	31	0.0	-57.28	271.49	-0.53	-57.81
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004968853	0	36	0.0	-61.90	297.18	-2.20	-64.10
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004968854	0	34	0.0	-42.60	286.03	0.04	-42.56
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004968855	0	30	-1.0	-46.10	280.45	0.67	-45.43
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968856	0	30	-1.0	-46.00	273.52	-3.84	-49.84
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004968857	0	35	0.0	-60.93	296.16	0.59	-60.34
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004968858	0	29	-1.0	-44.25	272.52	-1.71	-45.96
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004968859	0	36	0.0	-69.63	290.63	-0.60	-70.23
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004968860	0	35	0.0	-66.03	296.33	0.83	-65.20
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004968861	0	31	0.0	-56.12	267.89	-0.83	-56.95
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968862	0	31	0.0	-63.51	278.05	-2.46	-65.97
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968863	0	29	0.0	-45.25	271.81	0.06	-45.19
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968863	1	28	-1.0	-48.07	268.82	-1.32	-49.39
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004968864	0	38	0.0	-47.69	319.76	1.81	-45.88
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004968865	0	32	0.0	-69.29	293.54	-2.33	-71.62
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004968865	1	31	-1.0	-45.06	290.07	-2.73	-47.79
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004968866	0	30	-1.0	-46.53	276.59	-0.70	-47.23
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004968867	0	30	-1.0	-57.45	279.79	-1.23	-58.68
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968868	0	33	-1.0	-53.16	293.43	1.00	-52.16
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004968869	0	38	0.0	-54.49	319.02	-0.84	-55.33
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968870	0	38	-1.0	-45.35	318.00	-0.21	-45.56
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968870	1	39	0.0	-46.86	319.08	0.09	-46.77
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968871	0	36	0.0	-42.91	305.34	1.00	-41.91
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CCC1	REAL250004968872	0	34	0.0	-46.72	282.81	0.44	-46.28
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968873	0	33	0.0	-42.05	282.94	0.06	-41.99
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968874	0	36	0.0	-41.74	304.44	0.83	-40.91
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968875	0	34	0.0	-40.45	292.86	0.81	-39.64
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004968876	0	35	0.0	-70.78	298.65	-0.53	-71.31
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968877	0	37	0.0	-44.61	294.33	1.03	-43.58
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004968878	0	33	0.0	-85.47	301.69	-3.11	-88.58
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004968879	0	34	0.0	-65.07	285.64	0.26	-64.81
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004968880	0	32	0.0	-62.49	276.27	-0.96	-63.45
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004968880	1	31	-1.0	-51.11	274.08	-2.35	-53.46
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004968881	0	29	-1.0	-56.73	274.77	-0.77	-57.50
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004968882	0	34	0.0	-47.31	287.54	-0.70	-48.01
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004968883	0	35	0.0	-48.46	291.28	-1.35	-49.81
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004968883	1	34	-1.0	-47.27	288.19	-2.70	-49.97
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004968884	0	33	-1.0	-48.88	292.12	-0.63	-49.51
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004968884	1	34	0.0	-47.45	293.58	-0.26	-47.71
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004968885	0	37	0.0	-65.80	308.06	1.00	-64.80
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004968886	0	28	-1.0	-53.42	267.03	-2.52	-55.94
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968887	0	36	-1.0	-47.90	314.92	-0.05	-47.95
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968887	1	37	0.0	-48.07	318.01	0.28	-47.79
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004968888	0	32	0.0	-62.78	277.34	-1.01	-63.79
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004968888	1	31	-1.0	-51.31	274.10	-2.34	-53.65
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004968889	0	39	0.0	-42.27	309.85	0.05	-42.22
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004968890	0	37	0.0	-49.77	297.88	0.70	-49.07
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004968891	0	33	-1.0	-48.08	285.99	-0.80	-48.88
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004968891	1	34	0.0	-48.42	290.02	-0.47	-48.89
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968892	0	33	0.0	-57.39	283.33	-0.05	-57.44
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004968893	0	33	-1.0	-48.25	295.41	1.04	-47.21
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968894	0	33	0.0	-45.04	277.52	-0.08	-45.12
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004968895	0	31	0.0	-66.56	271.32	-1.49	-68.05
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004968896	0	37	0.0	-46.83	296.96	1.03	-45.80
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004968897	0	33	0.0	-63.66	277.87	-1.32	-64.98
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004968898	0	29	-1.0	-58.36	274.63	-1.63	-59.99
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004968899	0	34	0.0	-45.73	293.59	0.63	-45.10
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004968900	0	37	0.0	-69.61	295.46	0.69	-68.92
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004968901	0	37	0.0	-42.96	305.52	1.01	-41.95
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004968902	0	37	0.0	-58.03	294.86	0.88	-57.15
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004968903	0	33	0.0	-69.31	298.53	-1.38	-70.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004968903	1	32	-1.0	-48.07	295.07	-1.78	-49.85
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968904	0	36	0.0	-66.75	308.92	0.85	-65.90
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004968905	0	32	-1.0	-56.65	293.27	-0.70	-57.35
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=C1	REAL250004968906	0	33	-1.0	-53.41	297.37	1.23	-52.18
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968907	0	38	-1.0	-45.28	321.63	-0.08	-45.36
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968907	1	39	0.0	-47.73	322.77	0.23	-47.50
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004968908	0	37	0.0	-54.66	300.90	-0.25	-54.91
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004968909	0	38	0.0	-41.54	301.87	1.37	-40.17
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004968910	0	39	0.0	-42.05	308.78	0.09	-41.96
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004968911	0	28	-1.0	-43.80	265.05	-2.00	-45.80
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004968911	1	29	0.0	-42.96	267.07	-0.52	-43.48
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968912	0	34	0.0	-44.76	286.06	0.19	-44.57
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004968913	0	30	-1.0	-49.29	278.23	-6.08	-55.37
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004968914	0	36	-1.0	-47.04	301.74	-0.27	-47.31
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004968914	1	37	0.0	-50.20	304.86	-0.03	-50.23
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004968915	0	34	-1.0	-48.76	293.29	-2.66	-51.42
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004968915	1	35	0.0	-55.64	291.42	-2.29	-57.93
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968916	0	39	0.0	-44.75	314.37	0.22	-44.53
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968917	0	32	-1.0	-46.36	296.02	-2.15	-48.51
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004968918	0	32	0.0	-44.17	273.38	-3.18	-47.35
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004968919	0	32	-1.0	-49.80	273.88	-2.61	-52.41
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004968919	1	33	0.0	-50.62	276.75	-1.29	-51.91
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968920	0	34	0.0	-42.27	293.17	-2.58	-44.85
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004968921	0	35	0.0	-59.36	293.97	0.94	-58.42
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004968922	0	30	-1.0	-46.65	269.61	-1.25	-47.90
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004968922	1	31	0.0	-46.27	271.83	-0.90	-47.17
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968923	0	36	-1.0	-51.52	299.56	-0.53	-52.05
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968923	1	37	0.0	-53.39	301.64	-0.19	-53.58
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968924	0	37	0.0	-55.43	299.95	0.35	-55.08
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004968925	0	33	0.0	-46.24	295.41	-2.94	-49.18
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004968925	1	32	-1.0	-43.54	291.94	-3.34	-46.88
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004968926	0	33	0.0	-77.07	298.22	-1.35	-78.42
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004968927	0	34	-1.0	-51.13	296.96	-2.53	-53.66
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004968928	0	35	0.0	-62.54	290.61	-1.59	-64.13
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968929	0	33	0.0	-68.53	282.86	-1.31	-69.84
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004968930	0	38	0.0	-55.72	310.13	1.03	-54.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004968931	0	37	0.0	-60.17	309.51	1.25	-58.92
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)CC1	REAL250004968932	0	31	0.0	-48.15	270.93	0.21	-47.94
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968933	0	35	-1.0	-46.21	305.45	-0.64	-46.85
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968933	1	36	0.0	-47.75	306.58	-0.34	-48.09
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004968934	0	29	-1.0	-49.26	272.71	-0.60	-49.86
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004968935	0	34	-1.0	-50.69	291.57	-4.26	-54.95
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004968935	1	35	0.0	-49.14	294.19	-4.06	-53.20
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004968936	0	33	-1.0	-45.96	283.87	-0.47	-46.43
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004968937	0	33	0.0	-45.84	282.59	-1.91	-47.75
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004968937	1	32	-1.0	-46.72	279.79	-3.13	-49.85
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004968938	0	34	0.0	-68.33	287.73	-0.77	-69.10
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004968939	0	29	0.0	-65.08	260.33	-0.65	-65.73
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004968940	0	32	-1.0	-45.62	294.73	-0.25	-45.87
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004968941	0	32	0.0	-64.82	276.53	0.25	-64.57
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968942	0	30	-1.0	-44.73	274.35	-1.62	-46.35
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968942	1	31	0.0	-43.99	276.51	-1.31	-45.30
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968943	0	30	-1.0	-50.62	265.30	-5.10	-55.72
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004968944	0	38	0.0	-46.69	296.90	0.54	-46.15
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968945	0	30	-1.0	-50.62	265.30	-5.10	-55.72
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004968946	0	34	0.0	-61.30	285.15	0.16	-61.14
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004968947	0	35	0.0	-68.93	302.74	-0.07	-69.00
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004968948	0	38	0.0	-64.64	316.08	1.45	-63.19
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004968949	0	38	0.0	-44.99	302.63	1.08	-43.91
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004968950	0	31	0.0	-54.01	281.47	-1.46	-55.47
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004968950	1	30	-1.0	-54.15	280.47	-1.96	-56.11
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004968951	0	38	0.0	-41.63	308.33	1.45	-40.18
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004968952	0	37	0.0	-50.67	298.75	0.77	-49.90
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004968953	0	38	0.0	-41.45	318.59	1.73	-39.72
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968954	0	31	-1.0	-46.78	283.91	0.48	-46.30
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004968955	0	34	-1.0	-46.51	297.48	-2.38	-48.89
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968956	0	37	0.0	-45.65	295.41	0.99	-44.66
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C1	REAL250004968957	0	37	0.0	-61.51	305.98	0.76	-60.75
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004968958	0	31	0.0	-74.72	288.72	-1.24	-75.96
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004968959	0	34	0.0	-42.72	290.22	-0.17	-42.89
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004968960	0	34	0.0	-43.89	290.21	-0.17	-44.06
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004968961	0	34	0.0	-43.84	293.31	0.57	-43.27
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C[NH2+]1	REAL250004968962	0	37	0.0	-47.75	301.41	0.80	-46.95
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004968963	0	31	0.0	-51.59	279.81	-1.52	-53.11
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)[NH2+]C1	REAL250004968964	0	37	0.0	-41.04	305.49	0.99	-40.05
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968965	0	33	0.0	-54.21	299.79	-1.67	-55.88
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968965	1	32	-1.0	-46.85	294.06	-1.90	-48.75
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968966	0	35	-1.0	-46.51	290.98	-0.91	-47.42
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968966	1	36	0.0	-46.92	291.58	-0.66	-47.58
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004968967	0	38	0.0	-42.14	313.20	1.38	-40.76
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004968968	0	34	0.0	-47.25	289.68	0.05	-47.20
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CN2C)[NH2+]C1	REAL250004968969	0	37	0.0	-47.28	299.04	0.77	-46.51
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004968970	0	34	0.0	-67.53	298.94	-2.43	-69.96
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004968971	0	35	0.0	-44.16	294.10	1.06	-43.10
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004968972	0	38	0.0	-44.80	303.60	1.14	-43.66
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004968973	0	30	-1.0	-54.28	280.54	-1.65	-55.93
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004968974	0	35	0.0	-67.70	301.50	-0.06	-67.76
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004968975	0	34	0.0	-66.71	294.62	-0.62	-67.33
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004968976	0	37	0.0	-72.92	312.40	0.20	-72.72
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004968977	0	34	0.0	-74.95	293.16	-0.74	-75.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004968978	0	34	0.0	-53.33	284.90	-0.79	-54.12
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968979	0	32	-1.0	-44.74	292.08	-1.95	-46.69
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004968980	0	38	0.0	-60.62	318.32	0.86	-59.76
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CN2C)[NH2+]1	REAL250004968981	0	37	0.0	-39.69	306.25	1.13	-38.56
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004968982	0	38	0.0	-40.55	301.55	0.94	-39.61
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004968983	0	38	0.0	-65.69	307.70	1.51	-64.18
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004968984	0	38	0.0	-61.80	307.10	1.18	-60.62
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968985	0	36	0.0	-63.85	302.11	-0.28	-64.13
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004968986	0	34	0.0	-64.63	292.51	-0.35	-64.98
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968987	0	33	0.0	-54.46	287.61	0.11	-54.35
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004968988	0	37	-1.0	-51.41	306.19	0.32	-51.09
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004968988	1	38	0.0	-50.53	308.81	0.40	-50.13
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004968989	0	37	0.0	-69.88	307.30	-0.23	-70.11
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968990	0	33	-1.0	-50.30	288.52	-2.94	-53.24
CC(C(=O)[N-]S(=O)(=O)C1=CN=CN1C)C1CC[NH2+]C1	REAL250004968991	0	37	0.0	-65.92	303.86	0.75	-65.17
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004968992	0	37	0.0	-42.78	306.64	0.75	-42.03
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004968993	0	37	0.0	-42.11	306.61	0.74	-41.37
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004968994	0	35	0.0	-51.40	293.60	-1.95	-53.35
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004968995	0	31	-1.0	-46.47	273.40	-1.02	-47.49
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004968995	1	32	0.0	-50.00	276.97	-0.77	-50.77
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004968996	0	30	0.0	-66.46	272.16	-1.78	-68.24
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004968997	0	39	0.0	-57.73	314.87	0.53	-57.20
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004968998	0	36	-1.0	-50.26	298.42	-0.21	-50.47
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004968998	1	37	0.0	-50.61	299.80	0.27	-50.34
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)=N1	REAL250004968999	0	30	-1.0	-58.46	280.03	-1.90	-60.36
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004969000	0	38	0.0	-46.35	309.27	1.24	-45.11
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004969001	0	37	0.0	-64.60	304.75	-0.26	-64.86
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969002	0	36	-1.0	-49.22	314.64	-2.14	-51.36
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969002	1	37	0.0	-49.83	317.73	-1.80	-51.63
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004969003	0	37	0.0	-43.48	309.07	0.62	-42.86
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004969004	0	35	0.0	-68.32	298.48	-2.44	-70.76
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969005	0	34	0.0	-54.10	300.41	0.67	-53.43
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004969006	0	37	0.0	-51.67	302.89	0.89	-50.78
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004969007	0	38	-1.0	-49.78	309.45	-0.11	-49.89
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004969007	1	39	0.0	-44.33	311.36	0.15	-44.18
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004969008	0	37	0.0	-68.96	304.81	-0.13	-69.09
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004969009	0	33	-1.0	-45.27	297.61	-2.38	-47.65
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969010	0	36	-1.0	-50.34	307.66	1.06	-49.28
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004969011	0	33	0.0	-84.44	300.51	-1.50	-85.94
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004969012	0	29	-1.0	-53.62	278.55	-2.67	-56.29
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004969012	1	30	0.0	-84.28	282.01	-2.27	-86.55
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004969013	0	34	0.0	-57.89	285.60	-0.78	-58.67
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004969014	0	38	0.0	-58.07	307.22	1.59	-56.48
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004969015	0	38	0.0	-44.17	297.81	0.51	-43.66
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004969016	0	38	0.0	-45.86	311.16	1.48	-44.38
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969017	0	33	-1.0	-44.08	298.54	-0.81	-44.89
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004969018	0	32	0.0	-67.36	281.78	-0.66	-68.02
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004969019	0	34	-1.0	-47.35	300.68	-1.15	-48.50
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004969019	1	35	0.0	-57.57	300.00	0.12	-57.45
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250004969020	0	30	-1.0	-49.18	275.42	-1.78	-50.96
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969021	0	39	0.0	-45.07	318.36	0.35	-44.72
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004969022	0	35	0.0	-49.63	293.02	-0.52	-50.15
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CN2C)O1	REAL250004969022	1	34	-1.0	-45.71	287.47	-1.76	-47.47
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004969023	0	31	0.0	-68.58	283.81	-3.28	-71.86
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004969023	1	31	0.0	-86.40	286.17	-3.37	-89.77
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004969023	1	30	-1.0	-47.58	282.80	-3.79	-51.37
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004969024	0	37	0.0	-40.65	302.16	1.23	-39.42
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004969025	0	38	0.0	-67.73	307.98	1.07	-66.66
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969026	0	30	-1.0	-45.44	275.42	-3.96	-49.40
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969027	0	36	0.0	-43.46	293.44	-0.31	-43.77
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969028	0	36	0.0	-44.63	295.37	-0.39	-45.02
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004969029	0	37	0.0	-39.82	303.24	1.19	-38.63
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004969030	0	35	0.0	-47.33	297.58	0.40	-46.93
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969031	0	39	0.0	-46.35	317.25	0.22	-46.13
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004969032	0	37	0.0	-66.86	302.92	0.90	-65.96
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004969033	0	30	-1.0	-50.88	269.34	-0.77	-51.65
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004969034	0	35	0.0	-64.88	294.71	0.75	-64.13
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004969035	0	38	0.0	-57.92	315.08	1.08	-56.84
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004969036	0	38	0.0	-60.79	311.74	2.04	-58.75
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004969037	0	35	0.0	-47.64	286.12	-2.38	-50.02
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969038	0	33	0.0	-44.69	278.73	-0.91	-45.60
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969039	0	33	0.0	-44.87	279.71	-0.93	-45.80
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004969040	0	34	0.0	-53.19	287.20	-0.84	-54.03
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004969041	0	37	-1.0	-49.48	307.52	0.36	-49.12
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004969041	1	38	0.0	-49.91	313.46	0.83	-49.08
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004969042	0	33	0.0	-74.55	287.70	-2.97	-77.52
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969043	0	33	-1.0	-45.42	307.39	-0.86	-46.28
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004969044	0	30	-1.0	-57.63	280.99	0.44	-57.19
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004969045	0	38	0.0	-68.85	313.40	1.23	-67.62
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004969046	0	26	-1.0	-45.01	247.77	-2.88	-47.89
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004969047	0	34	0.0	-68.38	301.61	-1.42	-69.80
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004969047	1	33	-1.0	-48.28	299.15	-1.84	-50.12
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969048	0	33	-1.0	-46.09	295.38	-2.87	-48.96
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004969049	0	33	-1.0	-53.29	302.17	-1.69	-54.98
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004969049	1	33	-1.0	-48.19	301.80	-1.69	-49.88
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969050	0	32	-1.0	-49.31	282.00	-1.45	-50.76
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969050	1	33	0.0	-47.79	285.08	-1.12	-48.91
CN1C=NC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004969051	0	37	0.0	-56.41	301.25	0.57	-55.84
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969052	0	33	0.0	-68.63	287.33	-1.26	-69.89
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004969053	0	33	0.0	-87.30	303.52	-1.50	-88.80
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004969054	0	34	0.0	-49.21	285.58	-0.46	-49.67
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004969055	0	35	0.0	-59.15	293.14	-0.47	-59.62
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004969056	0	35	0.0	-72.01	292.64	0.63	-71.38
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004969057	0	35	0.0	-69.83	297.83	-2.41	-72.24
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004969058	0	38	0.0	-74.59	308.64	0.42	-74.17
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004969059	0	35	0.0	-69.70	291.36	0.89	-68.81
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004969060	0	38	0.0	-56.93	307.26	1.14	-55.79
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004969061	0	34	0.0	-65.98	288.70	-0.83	-66.81
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004969062	0	35	0.0	-70.06	300.58	0.07	-69.99
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004969063	0	31	-1.0	-54.51	287.04	-1.79	-56.30
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004969063	1	32	0.0	-71.60	290.55	-0.29	-71.89
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004969064	0	38	0.0	-68.93	313.49	0.50	-68.43
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004969065	0	37	0.0	-57.74	302.20	0.48	-57.26
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004969066	0	37	0.0	-66.74	307.06	-0.27	-67.01
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004969067	0	35	0.0	-52.19	291.39	0.58	-51.61
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004969068	0	38	0.0	-36.01	292.58	1.77	-34.24
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004969069	0	35	0.0	-56.91	296.06	0.63	-56.28
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004969070	0	34	0.0	-77.33	296.03	-0.67	-78.00
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004969071	0	34	0.0	-68.97	297.33	-0.62	-69.59
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004969072	0	32	0.0	-75.32	280.48	-0.63	-75.95
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004969073	0	38	0.0	-54.83	306.64	0.31	-54.52
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004969074	0	32	0.0	-59.45	275.72	0.06	-59.39
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004969075	0	30	-1.0	-41.87	277.56	-1.29	-43.16
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969076	0	34	-1.0	-46.05	289.44	-2.26	-48.31
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CN1C	REAL250004969076	1	35	0.0	-42.06	293.70	-1.00	-43.06
CN1C=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004969077	0	35	0.0	-43.74	290.45	0.59	-43.15
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004969078	0	37	-1.0	-46.72	312.37	0.51	-46.21
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004969078	1	38	0.0	-49.38	308.87	1.08	-48.30
CN1C=NC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004969079	0	34	0.0	-81.75	307.74	-1.65	-83.40
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CN2C)C[NH2+]1	REAL250004969080	0	34	0.0	-56.93	286.67	0.12	-56.81
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969081	0	31	-1.0	-51.94	284.37	-3.17	-55.11
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969081	1	32	0.0	-50.45	286.64	-2.62	-53.07
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969082	0	31	-1.0	-52.24	284.73	-3.17	-55.41
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969082	1	32	0.0	-47.51	287.31	-2.87	-50.38
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969083	0	32	0.0	-46.46	287.74	-2.49	-48.95
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969084	0	30	0.0	-42.79	273.34	-1.89	-44.68
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969085	0	32	0.0	-45.36	287.74	-2.48	-47.84
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969086	0	33	0.0	-42.40	289.68	-1.10	-43.50
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)[C@H]2C[C@H]21	REAL250004969087	0	31	0.0	-74.50	284.35	-2.41	-76.91
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCC1	REAL250004969088	0	33	0.0	-47.35	286.96	-1.29	-48.64
O=C([N-]S(=O)(=O)C1=CSC=N1)C12CCC1CC[NH2+]2	REAL250004969089	0	31	0.0	-49.82	276.99	-1.52	-51.34
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C(N)=N1	REAL250004969090	0	26	-1.0	-55.09	265.20	-3.13	-58.22
O=C([N-]S(=O)(=O)C1=CSC=N1)C12CC(C1)C[NH2+]2	REAL250004969091	0	28	0.0	-50.86	263.27	-2.43	-53.29
O=C([N-]S(=O)(=O)C1=CSC=N1)C12CCC(C[NH2+]1)C2	REAL250004969092	0	31	0.0	-47.83	278.35	-1.85	-49.68
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969093	0	29	-1.0	-51.19	280.19	-3.17	-54.36
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969093	1	30	0.0	-48.06	283.28	-2.84	-50.90
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969094	0	35	0.0	-46.52	309.24	-1.71	-48.23
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969095	0	35	0.0	-45.42	309.24	-1.70	-47.12
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969096	0	33	0.0	-62.45	296.06	-1.14	-63.59
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969097	0	30	0.0	-56.36	272.72	-2.19	-58.55
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CCC[NH2+]CC1	REAL250004969098	0	31	0.0	-75.58	277.93	-1.30	-76.88
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969099	0	29	0.0	-70.51	266.13	-3.50	-74.01
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969100	0	35	0.0	-69.76	296.51	-2.73	-72.49
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969101	0	33	0.0	-56.23	289.14	-1.97	-58.20
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004969102	0	27	0.0	-53.31	260.16	-3.64	-56.95
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969103	0	29	0.0	-44.74	264.51	-3.57	-48.31
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969104	0	28	0.0	-80.23	268.26	-3.14	-83.37
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969105	0	30	0.0	-49.15	274.87	-2.68	-51.83
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C(C)[NH3+]	REAL250004969106	0	35	0.0	-45.33	293.27	-1.63	-46.96
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969107	0	29	-1.0	-52.78	288.23	-3.21	-55.99
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969107	1	30	0.0	-53.48	291.32	-2.88	-56.36
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969108	0	33	0.0	-72.01	288.61	-2.45	-74.46
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC[NH2+]1	REAL250004969109	0	33	0.0	-48.33	287.04	-1.42	-49.75
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969110	0	30	0.0	-63.82	278.02	-1.94	-65.76
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CO1	REAL250004969111	0	27	0.0	-79.30	273.21	-3.78	-83.08
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CO1	REAL250004969111	1	26	-1.0	-54.58	269.75	-4.19	-58.77
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969112	0	26	-1.0	-50.91	260.06	-3.65	-54.56
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969113	0	30	0.0	-71.91	278.66	-4.11	-76.02
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004969114	0	30	0.0	-63.70	278.83	-2.83	-66.53
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CSC=N3)(C1)C2	REAL250004969115	0	31	0.0	-85.61	289.06	-2.39	-88.00
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969116	0	32	0.0	-83.84	300.81	-0.78	-84.62
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969117	0	33	0.0	-60.11	289.46	-1.39	-61.50
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969118	0	30	0.0	-74.54	278.18	-2.93	-77.47
O=C([N-]S(=O)(=O)C1=CSC=N1)C(F)C1CC[NH2+]C1	REAL250004969119	0	30	0.0	-56.62	276.69	-2.17	-58.79
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969120	0	31	0.0	-55.50	280.56	-4.92	-60.42
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969121	0	32	-1.0	-50.05	302.11	-4.43	-54.48
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969122	0	30	0.0	-44.39	268.76	-2.89	-47.28
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969123	0	33	0.0	-71.52	292.34	-2.47	-73.99
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969124	0	33	0.0	-49.84	281.47	-2.42	-52.26
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969125	0	33	0.0	-61.88	285.82	-2.66	-64.54
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969126	0	33	0.0	-71.52	293.51	-2.42	-73.94
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC[NH2+]1	REAL250004969127	0	33	0.0	-65.39	293.05	-1.46	-66.85
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969128	0	27	0.0	-61.25	257.04	-3.48	-64.73
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC2C=CC1[NH2+]C2	REAL250004969129	0	32	0.0	-63.04	283.69	-1.37	-64.41
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969130	0	31	0.0	-67.32	279.49	-3.40	-70.72
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004969131	0	28	0.0	-46.11	262.62	-1.98	-48.09
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969132	0	28	0.0	-45.13	259.90	-3.65	-48.78
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969133	0	26	-1.0	-50.03	275.73	-3.42	-53.45
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969134	0	33	0.0	-55.65	306.05	-0.67	-56.32
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)N=CO1	REAL250004969135	0	25	-1.0	-54.78	260.04	-7.66	-62.44
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)N=CO1	REAL250004969135	1	26	0.0	-61.22	263.51	-7.26	-68.48
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1(F)F	REAL250004969136	0	27	0.0	-63.34	268.49	-3.36	-66.70
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004969137	0	28	0.0	-45.18	255.66	-2.14	-47.32
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969138	0	33	0.0	-58.22	293.88	-1.61	-59.83
O=C([N-]S(=O)(=O)C1=CSC=N1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004969139	0	31	0.0	-40.91	268.75	-0.87	-41.78
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004969140	0	31	0.0	-62.77	272.10	-2.01	-64.78
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004969141	0	31	0.0	-48.58	278.59	-1.35	-49.93
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCC[NH2+]1	REAL250004969142	0	27	0.0	-45.14	253.54	-2.68	-47.82
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC[NH2+]CC1	REAL250004969143	0	30	0.0	-68.42	271.72	-2.13	-70.55
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004969144	0	26	-1.0	-57.06	263.94	-2.00	-59.06
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=C1	REAL250004969145	0	26	-1.0	-57.72	263.80	-1.98	-59.70
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=C1	REAL250004969146	0	30	0.0	-89.35	289.65	-1.82	-91.17
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCC[NH2+]C1	REAL250004969147	0	30	0.0	-61.41	271.92	-2.17	-63.58
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969148	0	28	-1.0	-51.41	261.99	-3.56	-54.97
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969148	1	29	0.0	-47.93	264.17	-3.55	-51.48
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969149	0	31	-1.0	-51.74	284.52	-3.24	-54.98
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969149	1	32	0.0	-47.03	287.62	-2.91	-49.94
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969150	0	29	0.0	-73.79	273.95	-3.37	-77.16
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969151	0	26	-1.0	-52.78	261.13	-8.34	-61.12
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969152	0	26	-1.0	-53.41	258.61	-1.65	-55.06
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969153	0	35	0.0	-46.70	300.20	-1.05	-47.75
N[C@H](C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1=CC=CC=C1	REAL250004969154	0	29	-1.0	-50.86	283.54	-2.21	-53.07
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969155	0	35	0.0	-78.28	316.95	-1.80	-80.08
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969156	0	31	-1.0	-48.77	278.16	-3.00	-51.77
NC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCC1	REAL250004969157	0	29	-1.0	-50.47	268.94	-3.30	-53.77
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCC1	REAL250004969157	1	30	0.0	-50.94	272.86	-3.09	-54.03
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004969158	0	30	0.0	-80.58	289.66	-1.84	-82.42
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969159	0	32	0.0	-75.97	295.45	-2.58	-78.55
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=C1N	REAL250004969160	0	29	-1.0	-57.50	281.70	-1.23	-58.73
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CC=C1N	REAL250004969161	0	29	-1.0	-58.51	281.91	-1.24	-59.75
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)C=C1	REAL250004969162	0	29	-1.0	-53.31	286.31	-1.39	-54.70
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004969163	0	29	-1.0	-53.46	286.31	-1.40	-54.86
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969164	0	33	0.0	-67.32	289.39	-1.39	-68.71
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004969165	0	28	0.0	-46.28	262.82	-2.05	-48.33
CC(N)(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004969166	0	29	-1.0	-52.99	272.35	-2.92	-55.91
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004969166	1	30	0.0	-48.78	274.65	-2.58	-51.36
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969167	0	31	-1.0	-52.70	283.29	-3.21	-55.91
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969167	1	32	0.0	-47.43	285.64	-2.84	-50.27
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC[NH2+]C1	REAL250004969168	0	27	0.0	-60.46	253.41	-2.84	-63.30
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969169	0	27	0.0	-68.63	268.37	-7.09	-75.72
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969169	1	26	-1.0	-48.93	265.07	-7.49	-56.42
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969170	0	32	0.0	-66.33	285.13	-4.24	-70.57
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969171	0	30	0.0	-44.92	284.18	-1.18	-46.10
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004969172	0	33	0.0	-62.19	285.80	-2.63	-64.82
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969173	0	30	0.0	-55.40	284.05	-1.48	-56.88
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969174	0	29	-1.0	-48.67	284.10	-0.97	-49.64
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969175	0	29	0.0	-41.88	269.99	-2.26	-44.14
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969176	0	32	0.0	-54.54	291.54	-1.69	-56.23
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969177	0	27	0.0	-42.84	262.49	-2.03	-44.87
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1CCCC[NH2+]1	REAL250004969178	0	30	0.0	-43.97	271.72	-1.86	-45.83
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969179	0	29	-1.0	-52.52	290.31	-3.23	-55.75
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969179	1	30	0.0	-52.17	293.39	-2.90	-55.07
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969180	0	28	-1.0	-48.34	263.64	-3.49	-51.83
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969180	1	29	0.0	-49.25	263.86	-3.51	-52.76
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1CCC[NH2+]1	REAL250004969181	0	27	0.0	-46.48	253.99	-2.76	-49.24
N[C@@H](C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1=CC=CC=C1	REAL250004969182	0	29	-1.0	-53.11	283.55	-2.21	-55.32
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1CCCC[NH2+]1	REAL250004969183	0	30	0.0	-43.91	271.73	-1.87	-45.78
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969184	0	29	-1.0	-48.76	292.26	-3.21	-51.97
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969184	1	30	0.0	-50.98	293.39	-2.91	-53.89
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969185	0	28	-1.0	-48.27	263.65	-3.49	-51.76
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969185	1	29	0.0	-47.88	264.77	-3.20	-51.08
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969186	0	31	-1.0	-51.70	279.68	-2.88	-54.58
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969186	1	32	0.0	-48.07	282.78	-2.57	-50.64
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004969187	0	28	0.0	-72.85	265.47	-2.09	-74.94
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969188	0	30	0.0	-43.70	272.89	-1.85	-45.55
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C[NH2+]CCO1	REAL250004969189	0	28	0.0	-64.20	264.11	-3.34	-67.54
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CNCCO1	REAL250004969189	1	27	-1.0	-53.76	260.61	-4.67	-58.43
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969190	0	27	0.0	-69.80	257.01	-3.70	-73.50
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969191	0	28	-1.0	-51.53	267.38	-3.73	-55.26
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969191	1	29	0.0	-47.51	270.47	-3.40	-50.91
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CSCN1	REAL250004969192	0	24	-1.0	-49.63	252.35	-4.10	-53.73
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CSC[NH2+]1	REAL250004969192	1	25	0.0	-42.70	252.64	-2.85	-45.55
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969193	0	29	-1.0	-52.33	279.55	-5.44	-57.77
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969193	1	30	0.0	-49.50	282.64	-5.11	-54.61
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969194	0	31	-1.0	-48.21	290.83	-2.92	-51.13
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969194	1	32	0.0	-47.58	291.97	-2.62	-50.20
NC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1=CC=CC=C1	REAL250004969195	0	29	-1.0	-53.09	283.55	-2.22	-55.31
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969196	0	33	0.0	-53.71	289.33	-1.40	-55.11
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC[NH2+]CC1	REAL250004969197	0	33	0.0	-56.62	285.46	-1.72	-58.34
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC[NH2+]C1	REAL250004969198	0	33	0.0	-48.08	285.43	-1.48	-49.56
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC[NH2+]C1	REAL250004969199	0	30	0.0	-61.51	272.27	-2.43	-63.94
CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC[NH2+]C1	REAL250004969200	0	33	0.0	-54.64	286.85	-1.13	-55.77
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004969201	0	33	0.0	-80.27	292.35	-2.47	-82.74
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004969202	0	33	0.0	-63.14	286.12	-2.67	-65.81
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969203	0	32	0.0	-44.51	283.21	-2.77	-47.28
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=N1	REAL250004969204	0	25	-1.0	-54.49	258.79	-2.91	-57.40
NC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004969205	0	26	-1.0	-50.26	252.43	-3.87	-54.13
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004969205	1	27	0.0	-53.37	253.85	-3.60	-56.97
O=C([N-]S(=O)(=O)C1=CSC=N1)C1COCCN1	REAL250004969206	0	27	-1.0	-49.64	259.89	-5.63	-55.27
O=C([N-]S(=O)(=O)C1=CSC=N1)C1COCC[NH2+]1	REAL250004969206	1	28	0.0	-43.37	262.87	-4.25	-47.62
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC[NH2+]1	REAL250004969207	0	30	0.0	-48.00	272.16	-2.13	-50.13
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969208	0	31	0.0	-44.58	280.76	-3.50	-48.08
O=C(CC1COCCN1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969208	1	30	-1.0	-50.13	277.72	-4.79	-54.92
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1COCCN1	REAL250004969209	0	27	-1.0	-49.97	259.89	-5.64	-55.61
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1COCC[NH2+]1	REAL250004969209	1	28	0.0	-43.51	262.87	-4.26	-47.77
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)S1	REAL250004969210	0	22	-1.0	-54.77	250.23	-3.85	-58.62
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969211	0	27	0.0	-64.76	264.76	-4.47	-69.23
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969212	0	32	0.0	-64.87	286.90	-2.95	-67.82
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969213	0	29	0.0	-66.74	270.42	-3.42	-70.16
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCCCC[NH2+]1	REAL250004969214	0	33	0.0	-42.72	283.73	-1.44	-44.16
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969215	0	29	0.0	-44.36	263.31	-3.47	-47.83
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C(O)=C1	REAL250004969216	0	27	-1.0	-59.17	272.57	-3.44	-62.61
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004969217	0	27	0.0	-82.61	272.59	-3.74	-86.35
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004969217	1	26	-1.0	-54.99	269.13	-4.15	-59.14
O=C([N-]S(=O)(=O)C1=CSC=N1)C12CCC(CC1)[NH2+]2	REAL250004969218	0	31	0.0	-46.01	278.68	-1.97	-47.98
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(F)CC[NH2+]C1	REAL250004969219	0	27	0.0	-59.54	258.96	-2.86	-62.40
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969220	0	32	0.0	-62.00	285.02	-4.58	-66.58
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004969221	0	30	0.0	-44.12	273.55	-2.31	-46.43
COCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969222	0	26	-1.0	-47.35	260.81	-6.24	-53.59
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C[NH2+]CC12CC2	REAL250004969223	0	31	0.0	-62.91	283.66	-1.76	-64.67
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969224	0	25	-1.0	-49.61	256.64	-4.11	-53.72
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969225	0	32	0.0	-71.50	277.40	-2.93	-74.43
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC12CC[NH2+]C2	REAL250004969226	0	31	0.0	-69.50	282.85	-1.45	-70.95
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C[NH2+]C1	REAL250004969227	0	27	0.0	-56.73	255.72	-3.22	-59.95
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969228	0	27	0.0	-65.40	263.07	-4.71	-70.11
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969229	0	25	0.0	-45.50	258.57	-2.27	-47.77
C#CCNCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969229	1	24	-1.0	-51.50	255.59	-3.65	-55.15
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=N1	REAL250004969230	0	28	0.0	-71.40	279.99	-4.63	-76.03
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=N1	REAL250004969230	1	27	-1.0	-48.08	276.84	-5.06	-53.14
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969231	0	26	-1.0	-50.21	264.11	-3.05	-53.26
CN1N=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=C1N	REAL250004969232	0	26	-1.0	-61.40	267.30	-3.57	-64.97
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969233	0	29	-1.0	-56.18	279.94	-1.32	-57.50
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969234	0	34	0.0	-62.53	303.83	-3.20	-65.73
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969235	0	34	-1.0	-51.68	302.75	-2.56	-54.24
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969235	1	35	0.0	-46.97	305.85	-2.24	-49.21
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969236	0	32	0.0	-43.13	292.11	-1.33	-44.46
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004969237	0	30	0.0	-48.99	270.33	-1.91	-50.90
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969238	0	29	0.0	-42.49	269.71	-2.28	-44.77
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969239	0	32	0.0	-42.23	291.21	-1.51	-43.74
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969240	0	30	0.0	-41.52	279.38	-1.51	-43.03
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969241	0	31	0.0	-72.32	283.68	-2.77	-75.09
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969242	0	33	0.0	-47.38	281.86	-1.31	-48.69
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969243	0	30	0.0	-67.05	273.47	-2.12	-69.17
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1C[NH2+]CCO1	REAL250004969244	0	28	0.0	-66.39	263.80	-3.31	-69.70
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1CNCCO1	REAL250004969244	1	27	-1.0	-53.76	260.61	-4.67	-58.43
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=N1	REAL250004969245	0	25	-1.0	-59.38	259.84	-3.02	-62.40
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004969246	0	30	0.0	-48.21	271.39	-3.00	-51.21
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C[NH2+]CCO1	REAL250004969247	0	31	0.0	-48.71	277.80	-3.67	-52.38
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CNCCO1	REAL250004969247	1	30	-1.0	-54.05	276.69	-4.96	-59.01
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969248	0	29	-1.0	-51.58	278.63	-2.95	-54.53
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969248	1	30	0.0	-48.77	280.09	-2.58	-51.35
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969249	0	33	0.0	-70.23	296.05	-1.33	-71.56
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=N1	REAL250004969250	0	24	-1.0	-57.60	254.55	-4.87	-62.47
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969251	0	32	-1.0	-48.11	303.64	-2.36	-50.47
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969251	1	33	0.0	-48.13	304.78	-2.06	-50.19
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1C[NH2+]CCO1	REAL250004969252	0	28	0.0	-66.39	263.78	-3.31	-69.70
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1CNCCO1	REAL250004969252	1	27	-1.0	-53.97	260.60	-4.67	-58.64
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969253	0	35	0.0	-43.67	296.61	-2.29	-45.96
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCC1	REAL250004969254	0	33	0.0	-52.65	286.82	-1.72	-54.37
NC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CCC1	REAL250004969255	0	29	-1.0	-49.15	274.93	-3.22	-52.37
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CCC1	REAL250004969255	1	30	0.0	-48.67	276.55	-2.79	-51.46
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969256	0	29	0.0	-58.67	270.09	-2.39	-61.06
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969257	0	29	-1.0	-51.85	282.90	-1.31	-53.16
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969258	0	29	0.0	-43.98	266.88	-2.39	-46.37
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969259	0	27	0.0	-68.58	256.39	-3.73	-72.31
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCC[NH2+]1	REAL250004969260	0	33	0.0	-49.19	284.47	-1.32	-50.51
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969261	0	29	0.0	-65.16	264.64	-3.64	-68.80
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)N=C1	REAL250004969262	0	25	-1.0	-60.96	259.70	-3.87	-64.83
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969263	0	30	0.0	-48.50	281.10	-1.72	-50.22
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCC[NH2+]CC1	REAL250004969264	0	33	0.0	-71.32	283.30	-1.70	-73.02
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969265	0	33	0.0	-43.58	293.35	-1.37	-44.95
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CCCC[NH2+]C1	REAL250004969266	0	33	0.0	-62.26	282.38	-1.47	-63.73
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CC=N1	REAL250004969267	0	29	0.0	-71.06	285.30	-3.71	-74.77
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CC=N1	REAL250004969267	1	28	-1.0	-52.30	281.84	-4.11	-56.41
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969268	0	32	0.0	-68.83	295.69	-1.49	-70.32
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)N=C1	REAL250004969269	0	28	-1.0	-58.92	279.80	-3.02	-61.94
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004969270	0	29	-1.0	-57.05	283.84	-1.08	-58.13
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969271	0	34	-1.0	-51.61	306.45	-2.43	-54.04
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969271	1	35	0.0	-47.84	309.53	-2.10	-49.94
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969272	0	33	0.0	-60.69	288.42	-2.59	-63.28
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969273	0	35	0.0	-43.64	296.30	-2.26	-45.90
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1CSCN1	REAL250004969274	0	24	-1.0	-45.77	250.18	-4.25	-50.02
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1CSC[NH2+]1	REAL250004969274	1	25	0.0	-43.99	254.60	-2.86	-46.85
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969275	0	30	0.0	-45.93	274.33	-2.17	-48.10
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969276	0	26	-1.0	-53.30	260.82	-8.30	-61.60
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969277	0	32	-1.0	-50.93	289.22	-2.62	-53.55
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969277	1	33	0.0	-53.66	291.26	-2.44	-56.10
NC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CCOC1	REAL250004969278	0	30	-1.0	-50.12	280.66	-5.04	-55.16
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CCOC1	REAL250004969278	1	31	0.0	-54.62	276.65	-4.52	-59.14
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969279	0	35	0.0	-45.00	300.90	-2.11	-47.11
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969280	0	28	-1.0	-49.28	278.61	-4.41	-53.69
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969281	0	28	0.0	-40.56	259.85	-5.49	-46.05
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C2NCCOC21	REAL250004969282	0	28	-1.0	-52.72	268.63	-5.07	-57.79
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C2[NH2+]CCOC21	REAL250004969282	1	29	0.0	-61.62	271.64	-3.79	-65.41
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969283	0	30	0.0	-43.96	280.69	-4.92	-48.88
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C2CCC[NH2+]C21	REAL250004969284	0	31	0.0	-46.13	268.71	-1.10	-47.23
NC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004969285	0	26	-1.0	-49.37	258.40	-3.72	-53.09
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004969285	1	27	0.0	-51.84	256.25	-3.40	-55.24
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969286	0	32	-1.0	-53.80	284.64	-2.75	-56.55
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969286	1	33	0.0	-52.99	286.68	-2.42	-55.41
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969287	0	33	0.0	-61.01	288.09	-1.95	-62.96
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004969288	0	29	0.0	-79.43	284.68	-3.65	-83.08
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969289	0	30	-1.0	-55.14	284.45	-4.89	-60.03
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969290	0	31	0.0	-76.25	284.44	-3.64	-79.89
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969291	0	29	0.0	-70.35	269.62	-3.64	-73.99
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969292	0	33	0.0	-61.76	296.05	-1.08	-62.84
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004969293	0	27	0.0	-50.65	258.31	-2.16	-52.81
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969294	0	31	-1.0	-48.52	290.52	-2.89	-51.41
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969294	1	32	0.0	-48.95	291.66	-2.59	-51.54
NC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=CC=N1	REAL250004969295	0	25	-1.0	-52.63	259.49	-2.93	-55.56
N[C@]1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC[C@H](O)C1	REAL250004969296	0	30	-1.0	-53.98	279.09	-6.61	-60.59
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC[C@H](O)C1	REAL250004969296	1	31	0.0	-52.29	281.67	-6.40	-58.69
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004969297	0	29	-1.0	-52.68	274.63	-3.39	-56.07
O=C([N-]S(=O)(=O)C1=CSC=N1)C12COC(C[NH2+]1)C2	REAL250004969298	0	29	0.0	-47.50	268.87	-4.19	-51.69
O=C([N-]S(=O)(=O)C1=CSC=N1)C12COC(CN1)C2	REAL250004969298	1	28	-1.0	-51.50	266.82	-5.47	-56.97
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969299	0	30	0.0	-70.87	273.33	-3.11	-73.98
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC[NH2+]C1	REAL250004969300	0	25	0.0	-68.16	247.86	-3.02	-71.18
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CCC[NH2+]C1	REAL250004969301	0	28	0.0	-67.00	263.04	-2.08	-69.08
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969302	0	26	-1.0	-51.27	259.13	-3.97	-55.24
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969302	1	27	0.0	-47.22	262.21	-3.63	-50.85
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969303	0	26	-1.0	-54.39	252.82	-7.45	-61.84
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969304	0	26	-1.0	-54.39	252.82	-7.45	-61.84
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1CCC[NH2+]C1	REAL250004969305	0	30	0.0	-61.39	271.75	-2.17	-63.56
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969306	0	31	0.0	-71.04	289.51	-2.41	-73.45
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=CO1	REAL250004969307	0	27	0.0	-56.99	268.99	-3.81	-60.80
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C=CO1	REAL250004969307	1	26	-1.0	-52.82	265.53	-4.21	-57.03
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969308	0	33	0.0	-48.90	286.26	-1.57	-50.47
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969309	0	27	-1.0	-48.91	270.42	-1.84	-50.75
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969310	0	30	-1.0	-50.32	284.98	-4.73	-55.05
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969311	0	33	0.0	-46.74	281.87	-1.32	-48.06
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969312	0	33	0.0	-63.79	292.44	-1.54	-65.33
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969313	0	27	0.0	-76.72	275.48	-3.58	-80.30
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004969314	0	30	0.0	-44.09	273.55	-2.31	-46.40
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC1	REAL250004969315	0	30	0.0	-43.89	278.04	-2.55	-46.44
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969316	0	30	0.0	-45.15	279.77	-1.72	-46.87
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C[NH2+]1	REAL250004969317	0	33	0.0	-47.73	286.74	-1.48	-49.21
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)OC=C1	REAL250004969318	0	27	0.0	-54.49	267.33	-3.86	-58.35
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)[NH2+]C1	REAL250004969319	0	33	0.0	-48.45	285.50	-1.54	-49.99
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969320	0	31	-1.0	-49.37	277.47	-3.27	-52.64
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969320	1	32	0.0	-47.66	278.35	-3.00	-50.66
O=C([N-]S(=O)(=O)C1=CSC=N1)C1(CF)CC[NH2+]C1	REAL250004969321	0	30	0.0	-59.02	278.73	-2.26	-61.28
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)[NH2+]C1	REAL250004969322	0	33	0.0	-49.36	285.50	-1.52	-50.88
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969323	0	30	0.0	-69.60	285.71	-4.76	-74.36
O=C([N-]S(=O)(=O)C1=CSC=N1)C1[NH2+]CCC12CC2	REAL250004969324	0	31	0.0	-46.42	281.74	-1.31	-47.73
NC1=CN(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)N=C1	REAL250004969325	0	26	-1.0	-56.39	267.06	-3.98	-60.37
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969326	0	31	0.0	-71.71	289.13	-2.34	-74.05
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969327	0	30	0.0	-68.19	281.39	-2.96	-71.15
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969328	0	33	0.0	-76.01	299.94	-2.14	-78.15
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969329	0	30	0.0	-73.75	277.78	-3.00	-76.75
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004969330	0	30	0.0	-55.20	272.42	-3.12	-58.32
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969331	0	28	-1.0	-46.82	278.60	-4.28	-51.10
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)[NH2+]1	REAL250004969332	0	33	0.0	-41.31	292.71	-1.16	-42.47
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969333	0	32	0.0	-65.44	288.87	-2.61	-68.05
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CSC=N2)CC1	REAL250004969334	0	30	0.0	-66.93	279.04	-2.67	-69.60
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969335	0	29	0.0	-55.24	274.38	-2.22	-57.46
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969336	0	33	0.0	-71.52	292.34	-2.47	-73.99
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969337	0	29	-1.0	-51.01	277.99	-5.24	-56.25
CC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CC[NH2+]C1	REAL250004969338	0	33	0.0	-69.13	292.17	-1.64	-70.77
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969339	0	33	0.0	-44.87	293.99	-1.68	-46.55
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969340	0	33	0.0	-44.02	294.13	-1.59	-45.61
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCCO1	REAL250004969341	0	31	0.0	-52.66	281.11	-4.30	-56.96
NC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC=CC1	REAL250004969342	0	27	-1.0	-49.91	261.48	-3.42	-53.33
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC=CC1	REAL250004969342	1	28	0.0	-51.89	264.48	-3.11	-55.00
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969343	0	26	0.0	-68.88	258.92	-4.12	-73.00
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969344	0	35	0.0	-58.56	302.02	-1.78	-60.34
NC(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CCCC1	REAL250004969345	0	32	-1.0	-49.76	286.98	-2.51	-52.27
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C1CCCC1	REAL250004969345	1	33	0.0	-51.32	286.51	-2.04	-53.36
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=N1	REAL250004969346	0	26	-1.0	-60.88	265.10	-4.15	-65.03
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC[C@@H]([NH3+])C1	REAL250004969347	0	33	0.0	-69.98	292.67	-2.60	-72.58
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969348	0	32	-1.0	-49.13	303.36	-4.45	-53.58
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969348	1	33	0.0	-49.82	304.50	-4.14	-53.96
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969349	0	33	0.0	-43.43	294.45	-1.66	-45.09
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)CO1	REAL250004969350	0	31	0.0	-69.57	285.93	-4.69	-74.26
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969351	0	30	0.0	-55.13	287.18	-1.67	-56.80
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969352	0	33	0.0	-69.49	289.37	-1.40	-70.89
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969353	0	34	-1.0	-48.36	300.74	-2.22	-50.58
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969353	1	35	0.0	-45.43	298.76	-2.19	-47.62
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969354	0	33	0.0	-71.45	292.34	-2.48	-73.93
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969355	0	32	-1.0	-53.23	296.29	-1.74	-54.97
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004969356	0	29	0.0	-86.65	285.59	-3.74	-90.39
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969357	0	23	-1.0	-54.03	239.64	-3.79	-57.82
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=NO1	REAL250004969358	0	25	-1.0	-56.24	263.62	-4.92	-61.16
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=NO1	REAL250004969358	1	26	0.0	-86.32	267.08	-4.50	-90.82
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969359	0	30	0.0	-60.03	273.18	-3.12	-63.15
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969360	0	29	-1.0	-48.71	283.67	-3.16	-51.87
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CSC=N3)C[C@@H]12	REAL250004969361	0	28	0.0	-71.97	269.28	-3.01	-74.98
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969362	0	23	-1.0	-53.86	239.64	-3.79	-57.65
NOCCCC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969363	0	26	-1.0	-52.14	262.19	-4.12	-56.26
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969364	0	35	0.0	-46.69	304.72	-2.14	-48.83
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004969365	0	31	0.0	-52.26	278.07	-2.77	-55.03
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)O1	REAL250004969365	1	30	-1.0	-49.79	275.00	-4.09	-53.88
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004969366	0	27	0.0	-71.79	271.34	-5.62	-77.41
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=NN1	REAL250004969366	1	27	0.0	-88.63	271.23	-5.62	-94.25
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)=C1	REAL250004969366	1	26	-1.0	-49.79	267.87	-6.03	-55.82
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969367	0	33	0.0	-41.29	289.68	-1.11	-42.40
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969368	0	26	-1.0	-49.68	259.98	-6.14	-55.82
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969369	0	32	0.0	-43.74	279.99	-2.63	-46.37
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969370	0	32	0.0	-46.21	282.89	-2.73	-48.94
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969371	0	33	0.0	-42.34	289.67	-1.11	-43.45
CC12CC(C(=O)[N-]S(=O)(=O)C3=CSC=N3)(C1)[NH2+]C2	REAL250004969372	0	31	0.0	-48.18	285.24	-2.02	-50.20
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969373	0	35	0.0	-46.56	304.89	-1.98	-48.54
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969374	0	33	0.0	-69.53	289.39	-1.39	-70.92
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969375	0	26	-1.0	-54.10	256.10	-3.10	-57.20
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CSC=N1)C[NH2+]C2	REAL250004969376	0	31	0.0	-69.31	282.11	-1.59	-70.90
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969377	0	31	0.0	-47.73	272.68	-4.71	-52.44
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969378	0	29	0.0	-46.23	266.24	-3.26	-49.49
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969379	0	29	0.0	-45.09	266.24	-3.26	-48.35
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969380	0	30	0.0	-57.16	273.14	-3.13	-60.29
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CSC=N3)(C1)OC2	REAL250004969381	0	29	0.0	-78.21	275.21	-5.31	-83.52
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969382	0	29	-1.0	-49.65	290.95	-3.12	-52.77
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969383	0	22	-1.0	-45.27	233.38	-5.12	-50.39
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969384	0	29	-1.0	-49.19	282.15	-5.21	-54.40
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969385	0	28	-1.0	-51.63	267.07	-3.69	-55.32
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969385	1	29	0.0	-48.85	270.16	-3.37	-52.22
CC1(CC(=O)[N-]S(=O)(=O)C2=CSC=N2)CC[NH2+]C1	REAL250004969386	0	33	0.0	-57.69	287.77	-1.75	-59.44
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969387	0	29	0.0	-69.69	270.55	-3.50	-73.19
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969388	0	30	0.0	-48.04	273.98	-2.60	-50.64
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969389	0	31	0.0	-59.34	279.65	-2.79	-62.13
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004969390	0	31	0.0	-74.86	279.10	-1.66	-76.52
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CO1	REAL250004969391	0	31	0.0	-70.23	284.91	-4.77	-75.00
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=CC[NH2+]CCC1	REAL250004969392	0	31	0.0	-72.66	277.90	-1.42	-74.08
CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC([NH3+])C1	REAL250004969393	0	30	0.0	-68.97	276.52	-3.22	-72.19
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969394	0	31	0.0	-73.16	288.40	-2.31	-75.47
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=COC2=C1CNC2	REAL250004969395	0	27	-1.0	-56.83	272.11	-4.04	-60.87
O=C([N-]S(=O)(=O)C1=CSC=N1)C1=COC2=C1C[NH2+]C2	REAL250004969395	1	28	0.0	-73.29	275.61	-2.53	-75.82
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969396	0	33	0.0	-58.40	288.52	-1.79	-60.19
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CCC1	REAL250004969397	0	33	0.0	-65.81	296.77	-2.53	-68.34
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC=CC1	REAL250004969398	0	31	0.0	-53.87	278.91	-1.77	-55.64
O=C([N-]S(=O)(=O)C1=CSC=N1)C1CC[NH2+]C12CC2	REAL250004969399	0	31	0.0	-59.46	283.13	-1.67	-61.13
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969400	0	30	0.0	-80.20	282.52	-2.96	-83.16
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSC=N2)C1	REAL250004969401	0	30	0.0	-73.26	283.77	-2.92	-76.18
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CSC=N3)C[C@H]12	REAL250004969402	0	28	0.0	-79.12	268.01	-2.98	-82.10
O=C([N-]S(=O)(=O)C1=CSC=N1)C1C=CC[NH2+]C1	REAL250004969403	0	28	0.0	-62.08	263.24	-2.27	-64.35
NC1(C(=O)[N-]S(=O)(=O)C2=CSC=N2)CC(F)(F)C1	REAL250004969404	0	26	-1.0	-46.73	262.28	-3.61	-50.34
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969405	0	30	-1.0	-49.09	277.28	-4.64	-53.73
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=N1	REAL250004969405	1	31	0.0	-42.80	280.15	-3.29	-46.09
O=C([N-]S(=O)(=O)C1=CSC=N1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004969406	0	31	0.0	-44.20	275.73	-1.63	-45.83
CC1CC(C(=O)[N-]S(=O)(=O)C2=CSC=N2)C[NH2+]1	REAL250004969407	0	30	0.0	-59.54	274.17	-2.22	-61.76
CCN1N=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1Cl	REAL250004969408	0	33	0.0	-65.28	307.53	-2.08	-67.36
CCN1N=CC(S(=O)(=O)[N-]C(=O)C(C)N)=C1Cl	REAL250004969409	0	29	-1.0	-46.20	282.00	-3.16	-49.36
CCN1N=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1Cl	REAL250004969409	1	30	0.0	-46.14	285.59	-2.90	-49.04
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL250004969410	0	32	-1.0	-43.41	302.90	-2.40	-45.81
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL250004969410	1	33	0.0	-44.72	304.03	-2.09	-46.81
CCN1N=CC(S(=O)(=O)[N-]C(=O)CON)=C1Cl	REAL250004969411	0	27	-1.0	-47.77	274.81	-2.46	-50.23
CCN1N=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C)=C1Cl	REAL250004969412	0	30	0.0	-43.20	286.22	-1.54	-44.74
CCN1N=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1Cl	REAL250004969413	0	30	-1.0	-44.85	291.91	-2.30	-47.15
CCN1N=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C)=C1Cl	REAL250004969414	0	33	0.0	-55.05	307.77	-1.00	-56.05
CCN1N=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1Cl	REAL250004969415	0	33	0.0	-43.12	303.18	-2.01	-45.13
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1Cl	REAL250004969416	0	29	-1.0	-46.18	281.99	-3.16	-49.34
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1Cl	REAL250004969416	1	30	0.0	-46.15	285.59	-2.90	-49.05
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)=C1Cl	REAL250004969417	0	33	0.0	-42.03	303.10	-1.03	-43.06
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1Cl	REAL250004969418	0	29	-1.0	-46.24	281.99	-3.16	-49.40
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1Cl	REAL250004969418	1	30	0.0	-46.33	285.59	-2.90	-49.23
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL250004969419	0	33	0.0	-41.80	307.90	-0.69	-42.49
CCN1N=CC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)=C1Cl	REAL250004969420	0	33	0.0	-42.11	303.10	-1.03	-43.14
CCN1N=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1Cl	REAL250004969421	0	33	0.0	-60.81	303.42	-2.19	-63.00
CCN1N=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1Cl	REAL250004969422	0	33	0.0	-43.50	303.18	-2.01	-45.51
CCN1N=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1Cl	REAL250004969423	0	33	0.0	-43.12	303.18	-2.01	-45.13
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL250004969424	0	32	-1.0	-43.44	302.88	-2.40	-45.84
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(CC)N=C1	REAL250004969424	1	33	0.0	-44.56	304.04	-2.09	-46.65
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)=C1Cl	REAL250004969425	0	33	0.0	-42.07	303.10	-1.04	-43.11
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1Cl	REAL250004969426	0	30	-1.0	-48.97	295.02	-1.76	-50.73
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1Cl	REAL250004969427	0	30	-1.0	-47.58	295.71	-1.76	-49.34
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1Cl	REAL250004969428	0	29	-1.0	-42.37	288.22	-3.08	-45.45
CCN1N=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1Cl	REAL250004969429	0	31	0.0	-62.32	296.38	-2.12	-64.44
CN1N=C2C=CC=CC2=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004969430	0	36	0.0	-66.65	310.23	-1.07	-67.72
CC(N)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969431	0	32	-1.0	-47.72	284.99	-2.21	-49.93
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969431	1	33	0.0	-47.70	287.91	-1.82	-49.52
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969432	0	35	-1.0	-44.69	304.62	-1.33	-46.02
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969432	1	36	0.0	-45.92	305.75	-1.02	-46.94
CN1N=C2C=CC=CC2=C1S(=O)(=O)[N-]C(=O)CON	REAL250004969433	0	30	-1.0	-49.01	277.52	-1.45	-50.46
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969434	0	33	0.0	-44.70	288.92	-0.53	-45.23
CN1N=C2C=CC=CC2=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004969435	0	33	-1.0	-45.83	293.64	-1.22	-47.05
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969436	0	36	0.0	-56.42	310.47	0.02	-56.40
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969437	0	36	0.0	-45.47	305.88	-1.00	-46.47
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969438	0	32	-1.0	-44.80	285.01	-2.21	-47.01
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969438	1	33	0.0	-47.76	287.30	-1.83	-49.59
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969439	0	36	0.0	-43.48	305.82	-0.01	-43.49
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969440	0	32	-1.0	-47.52	284.00	-2.15	-49.67
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969440	1	33	0.0	-47.47	287.30	-1.83	-49.30
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969441	0	36	0.0	-43.23	310.60	0.32	-42.91
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969442	0	36	0.0	-43.48	305.80	-0.03	-43.51
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969443	0	36	0.0	-62.15	306.12	-1.17	-63.32
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969444	0	36	0.0	-45.01	305.91	-0.99	-46.00
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969445	0	36	0.0	-45.47	305.88	-1.00	-46.47
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969446	0	35	-1.0	-48.04	303.68	-1.41	-49.45
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969446	1	36	0.0	-46.40	306.77	-1.07	-47.47
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969447	0	36	0.0	-43.44	304.81	0.03	-43.41
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969448	0	33	-1.0	-48.55	297.43	-0.71	-49.26
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=C2C=CC=CC2=NN1C	REAL250004969449	0	33	-1.0	-48.56	297.43	-0.70	-49.26
CN1N=C2C=CC=CC2=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004969450	0	34	0.0	-63.57	299.07	-1.10	-64.67
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250004969451	0	36	-1.0	-56.20	304.18	-0.39	-56.59
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004969451	1	37	0.0	-50.76	307.49	-0.06	-50.82
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)CON	REAL250004969452	0	34	-1.0	-57.47	296.71	0.37	-57.10
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=C(C)C=C1OC	REAL250004969453	0	37	0.0	-47.92	308.12	1.30	-46.62
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004969454	0	37	-1.0	-54.46	313.78	0.53	-53.93
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004969455	0	36	-1.0	-55.84	303.87	-0.33	-56.17
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004969455	1	37	0.0	-50.58	307.10	0.00	-50.58
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004969456	0	36	-1.0	-55.76	303.84	-0.33	-56.09
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004969456	1	37	0.0	-51.72	307.43	-0.07	-51.79
COC1=CC(C)=CC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004969457	0	38	0.0	-69.06	318.44	0.74	-68.32
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=CC(=O)N1	REAL250004969458	0	37	0.0	-38.77	306.49	-1.08	-39.85
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=CC(=O)N1	REAL250004969459	0	35	0.0	-44.57	296.71	-1.58	-46.15
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969460	0	36	-1.0	-42.82	313.26	-2.27	-45.09
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969460	1	37	0.0	-44.76	316.35	-1.94	-46.70
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=CC(=O)N1	REAL250004969461	0	37	0.0	-52.62	302.27	-1.43	-54.05
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=CC(=O)N1	REAL250004969462	0	36	0.0	-64.20	299.20	-2.60	-66.80
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=CC(=O)N1	REAL250004969463	0	34	0.0	-47.61	293.81	-2.87	-50.48
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=CC(=O)N1	REAL250004969464	0	36	0.0	-39.69	294.20	-2.57	-42.26
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=CC(=O)N1	REAL250004969465	0	35	0.0	-73.90	301.41	-2.32	-76.22
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=CC(=O)N1	REAL250004969466	0	37	0.0	-43.21	308.14	-1.79	-45.00
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C)NC(=O)C=C2)C1	REAL250004969467	0	37	0.0	-56.74	311.40	-1.07	-57.81
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=CC(=O)N1	REAL250004969468	0	37	0.0	-58.53	312.79	-2.06	-60.59
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=CC(=O)N1	REAL250004969469	0	37	0.0	-66.25	311.57	-2.06	-68.31
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=CC(=O)N1	REAL250004969470	0	37	0.0	-41.56	302.02	-2.06	-43.62
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=CC(=O)N1	REAL250004969471	0	34	0.0	-54.85	290.26	-2.64	-57.49
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=CC(=O)N1	REAL250004969472	0	35	0.0	-41.88	295.68	-1.06	-42.94
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=CC(=O)N1	REAL250004969473	0	35	0.0	-39.79	288.92	-1.32	-41.11
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=CC(=O)N1	REAL250004969474	0	34	0.0	-39.84	286.19	-1.83	-41.67
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=CC(=O)N1	REAL250004969475	0	37	0.0	-62.33	305.18	-1.34	-63.67
CC1=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=CC(=O)N1	REAL250004969476	0	33	0.0	-62.42	285.52	-3.25	-65.67
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=CC(=O)N1	REAL250004969477	0	37	0.0	-56.07	304.82	-1.30	-57.37
CC1=C(S(=O)(=O)[N-]C(=O)C(C)N)C=CC(=O)N1	REAL250004969478	0	29	-1.0	-42.83	260.28	-4.39	-47.22
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)C=CC(=O)N1	REAL250004969479	0	35	-1.0	-43.44	293.79	-2.98	-46.42
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=CC(=O)N1	REAL250004969479	1	36	0.0	-43.16	296.84	-2.66	-45.82
CC1=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=CC(=O)N1	REAL250004969480	0	36	0.0	-67.16	307.02	-2.46	-69.62
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969481	0	32	-1.0	-43.31	279.03	-3.68	-46.99
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969481	1	33	0.0	-43.33	282.12	-3.35	-46.68
CC1=C(S(=O)(=O)[N-]C(=O)CON)C=CC(=O)N1	REAL250004969482	0	27	-1.0	-44.57	252.81	-3.64	-48.21
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969483	0	30	0.0	-41.57	264.21	-2.72	-44.29
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)C=CC(=O)N1	REAL250004969484	0	36	-1.0	-41.85	301.85	-2.43	-44.28
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=CC(=O)N1	REAL250004969484	1	37	0.0	-47.63	305.77	-2.22	-49.85
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=CC(=O)N1	REAL250004969485	0	30	-1.0	-41.23	269.93	-3.47	-44.70
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969486	0	33	0.0	-52.67	285.76	-2.17	-54.84
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=CC(=O)N1	REAL250004969487	0	35	0.0	-37.88	295.58	-1.23	-39.11
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)C=CC(=O)N1	REAL250004969488	0	36	-1.0	-42.02	304.73	-2.12	-44.14
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=CC(=O)N1	REAL250004969488	1	37	0.0	-45.10	308.03	-1.71	-46.81
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=CC(=O)N1	REAL250004969489	0	33	0.0	-41.31	281.18	-3.19	-44.50
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=CC(=O)N1	REAL250004969490	0	34	0.0	-52.85	286.31	-2.11	-54.96
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=CC(=O)N1	REAL250004969491	0	37	0.0	-40.30	317.57	-0.31	-40.61
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=CC(=O)N1	REAL250004969492	0	37	0.0	-49.34	317.44	-0.60	-49.94
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=CC(=O)N1	REAL250004969493	0	36	0.0	-38.24	303.06	-1.36	-39.60
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=CC(=O)N1	REAL250004969494	0	34	0.0	-38.86	295.96	-1.24	-40.10
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=CC(=O)N1	REAL250004969495	0	29	-1.0	-43.05	260.06	-4.41	-47.46
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=CC(=O)N1	REAL250004969496	0	37	0.0	-38.72	305.09	-1.00	-39.72
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969497	0	33	0.0	-40.93	281.17	-2.30	-43.23
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C=CC(=O)N1	REAL250004969498	0	35	-1.0	-39.71	297.02	-2.63	-42.34
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=CC(=O)N1	REAL250004969498	1	36	0.0	-44.83	297.32	-2.73	-47.56
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=CC(=O)N1	REAL250004969499	0	34	0.0	-41.06	287.44	-1.97	-43.03
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=CC(=O)N1	REAL250004969500	0	37	0.0	-38.70	304.95	-1.03	-39.73
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=CC(=O)N1	REAL250004969501	0	29	-1.0	-43.22	260.35	-4.48	-47.70
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C=CC(=O)N1	REAL250004969502	0	35	-1.0	-43.13	295.16	-2.75	-45.88
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=CC(=O)N1	REAL250004969502	1	36	0.0	-43.35	298.20	-2.40	-45.75
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=CC(=O)N1	REAL250004969503	0	35	0.0	-65.52	298.96	-1.25	-66.77
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=CC(=O)N1	REAL250004969504	0	37	0.0	-38.08	306.71	-1.02	-39.10
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969505	0	33	0.0	-40.14	285.89	-1.86	-42.00
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=CC(=O)N1	REAL250004969506	0	34	0.0	-61.81	290.18	-2.87	-64.68
CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969507	0	35	-1.0	-39.99	302.40	-2.80	-42.79
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969507	1	36	0.0	-43.29	303.53	-2.50	-45.79
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969508	0	33	0.0	-40.37	281.09	-2.21	-42.58
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=CC(=O)N1	REAL250004969509	0	33	0.0	-58.27	281.41	-3.36	-61.63
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=CC(=O)N1	REAL250004969510	0	37	0.0	-52.12	305.11	-1.56	-53.68
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=CC(=O)N1	REAL250004969511	0	33	0.0	-41.65	281.25	-3.27	-44.92
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=CC(=O)N1	REAL250004969512	0	33	0.0	-42.32	281.18	-3.19	-45.51
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=CC(=O)N1	REAL250004969513	0	33	-1.0	-41.33	285.81	-3.00	-44.33
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=CC(=O)N1	REAL250004969513	1	34	0.0	-46.76	287.76	-2.72	-49.48
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=CC(=O)N1	REAL250004969514	0	37	0.0	-42.70	305.53	-1.26	-43.96
CC1=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=CC(=O)N1	REAL250004969515	0	34	0.0	-59.24	297.82	-3.57	-62.81
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=CC(=O)N1	REAL250004969516	0	36	0.0	-61.25	303.49	-2.52	-63.77
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=CC(=O)N1	REAL250004969517	0	36	0.0	-40.24	296.45	-2.56	-42.80
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969518	0	32	-1.0	-39.91	280.90	-3.57	-43.48
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969518	1	33	0.0	-44.22	282.11	-3.35	-47.57
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=CC(=O)N1	REAL250004969519	0	37	0.0	-41.39	307.01	-1.52	-42.91
COCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969520	0	33	-1.0	-39.67	293.88	-5.34	-45.01
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=CC(=O)N1	REAL250004969521	0	34	0.0	-51.97	288.78	-2.31	-54.28
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969522	0	34	0.0	-60.36	296.53	-3.92	-64.28
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969523	0	32	0.0	-42.25	291.64	-1.37	-43.62
C#CCNCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969523	1	31	-1.0	-43.42	288.66	-2.75	-46.17
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)NC(=O)C=C2)CCC1	REAL250004969524	0	37	0.0	-43.99	303.65	-1.00	-44.99
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969525	0	36	0.0	-38.70	302.77	-1.38	-40.08
CC1=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=CC(=O)N1	REAL250004969526	0	37	0.0	-37.33	312.84	-0.74	-38.07
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=CC(=O)N1	REAL250004969527	0	37	0.0	-60.72	306.38	-1.25	-61.97
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=CC(=O)N1	REAL250004969528	0	37	0.0	-42.40	305.99	-2.07	-44.47
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)C=CC(=O)N1	REAL250004969529	0	36	-1.0	-43.01	312.09	-2.17	-45.18
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=CC(=O)N1	REAL250004969529	1	37	0.0	-43.57	313.55	-1.79	-45.36
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)C=CC(=O)N1	REAL250004969530	0	36	-1.0	-43.61	307.25	-2.36	-45.97
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=CC(=O)N1	REAL250004969530	1	37	0.0	-43.98	309.99	-2.01	-45.99
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969531	0	36	0.0	-53.29	303.16	-1.49	-54.78
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969532	0	36	0.0	-41.21	297.35	-1.51	-42.72
CC1=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=CC(=O)N1	REAL250004969533	0	34	0.0	-62.47	289.84	-2.95	-65.42
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=CC(=O)N1	REAL250004969534	0	36	0.0	-59.06	297.70	-2.75	-61.81
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=CC(=O)N1	REAL250004969535	0	37	0.0	-41.26	302.04	-1.18	-42.44
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=CC(=O)N1	REAL250004969536	0	33	-1.0	-40.33	288.01	-2.63	-42.96
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=CC(=O)N1	REAL250004969536	1	34	0.0	-44.77	292.81	-2.46	-47.23
CC1=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=CC(=O)N1	REAL250004969537	0	36	0.0	-64.03	302.69	-2.74	-66.77
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969538	0	33	0.0	-41.14	281.17	-2.29	-43.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)NC(=O)C=C2)CC1	REAL250004969539	0	34	0.0	-45.07	291.83	-1.28	-46.35
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)C=CC(=O)N1	REAL250004969540	0	36	-1.0	-43.24	301.58	-2.03	-45.27
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=CC(=O)N1	REAL250004969541	0	37	0.0	-64.07	307.64	-2.29	-66.36
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=CC(=O)N1	REAL250004969542	0	32	0.0	-61.64	281.33	-2.23	-63.87
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=CC(=O)N1	REAL250004969543	0	35	0.0	-60.56	296.49	-1.29	-61.85
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969544	0	33	-1.0	-42.61	293.21	-3.08	-45.69
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=CC(=O)N1	REAL250004969545	0	33	-1.0	-45.48	286.28	-6.66	-52.14
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=CC(=O)N1	REAL250004969546	0	33	-1.0	-45.48	286.28	-6.66	-52.14
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=CC(=O)N1	REAL250004969547	0	37	0.0	-57.38	304.81	-1.30	-58.68
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=CC(=O)N1	REAL250004969548	0	37	0.0	-41.36	307.01	-1.52	-42.88
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=CC(=O)N1	REAL250004969549	0	37	0.0	-40.07	311.18	-1.73	-41.80
CC1=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=CC(=O)N1	REAL250004969550	0	37	0.0	-62.13	314.46	-2.04	-64.17
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=CC(=O)N1	REAL250004969551	0	37	0.0	-66.46	311.16	-2.13	-68.59
CC1=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=CC(=O)N1	REAL250004969552	0	37	0.0	-49.55	306.35	-2.31	-51.86
CC1=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=CC(=O)N1	REAL250004969553	0	37	0.0	-60.17	312.50	-1.89	-62.06
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969554	0	36	0.0	-50.51	307.45	-1.32	-51.83
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)C=CC(=O)N1	REAL250004969555	0	34	-1.0	-41.62	294.56	-2.52	-44.14
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=CC(=O)N1	REAL250004969555	1	35	0.0	-46.56	297.84	-2.29	-48.85
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=CC(=O)N1	REAL250004969556	0	33	0.0	-62.28	291.99	-3.21	-65.49
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969557	0	37	0.0	-50.20	320.24	-0.76	-50.96
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=CC(=O)N1	REAL250004969558	0	30	-1.0	-44.44	273.79	-3.02	-47.46
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=CC(=O)N1	REAL250004969559	0	37	0.0	-60.79	307.87	-2.40	-63.19
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=CC(=O)N1	REAL250004969560	0	35	0.0	-63.11	302.46	-2.17	-65.28
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=CC(=O)N1	REAL250004969561	0	30	-1.0	-44.64	273.79	-3.02	-47.66
CC1=C(S(=O)(=O)[N-]C(=O)CCCON)C=CC(=O)N1	REAL250004969562	0	33	-1.0	-44.21	295.26	-3.21	-47.42
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969563	0	33	-1.0	-41.87	293.44	-5.36	-47.23
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)C=CC(=O)N1	REAL250004969564	0	33	-1.0	-45.80	289.17	-2.20	-48.00
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969565	0	36	0.0	-40.75	299.70	-2.47	-43.22
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969566	0	36	0.0	-42.25	299.70	-2.47	-44.72
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=CC(=O)N1	REAL250004969567	0	37	0.0	-51.28	306.58	-2.28	-53.56
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=CC(=O)N1	REAL250004969568	0	29	-1.0	-39.49	266.22	-4.26	-43.75
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969569	0	35	-1.0	-43.17	300.52	-2.91	-46.08
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)NC(=O)C=C1	REAL250004969569	1	36	0.0	-44.78	303.61	-2.58	-47.36
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=CC(=O)N1	REAL250004969570	0	37	0.0	-42.25	305.19	-1.84	-44.09
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=CC(=O)N1	REAL250004969571	0	31	0.0	-59.57	274.21	-3.33	-62.90
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=CC(=O)N1	REAL250004969572	0	37	0.0	-62.81	309.60	-2.32	-65.13
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=CC(=O)N1	REAL250004969573	0	35	0.0	-71.11	301.39	-2.11	-73.22
CC1=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=CC(=O)N1	REAL250004969574	0	35	0.0	-55.17	296.45	-1.45	-56.62
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=CC(=O)N1	REAL250004969575	0	37	0.0	-54.10	307.56	-1.35	-55.45
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1C	REAL250004969576	0	37	0.0	-47.47	321.27	-3.08	-50.55
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1C	REAL250004969577	0	37	0.0	-56.07	318.06	-2.95	-59.02
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1C	REAL250004969578	0	37	0.0	-40.58	313.84	-2.18	-42.76
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1C	REAL250004969579	0	36	0.0	-64.06	313.15	-3.60	-67.66
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C1C	REAL250004969580	0	32	-1.0	-45.07	287.62	-4.68	-49.75
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1C	REAL250004969580	1	33	0.0	-44.94	290.83	-4.35	-49.29
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969581	0	35	-1.0	-45.66	306.58	-3.94	-49.60
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969581	1	36	0.0	-43.62	309.66	-3.61	-47.23
COC1=NC=C(S(=O)(=O)[N-]C(=O)CON)C=C1C	REAL250004969582	0	30	-1.0	-46.67	280.44	-3.98	-50.65
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969583	0	33	0.0	-42.09	291.84	-3.06	-45.15
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1C	REAL250004969584	0	33	-1.0	-45.60	297.16	-3.82	-49.42
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969585	0	36	0.0	-53.81	313.40	-2.51	-56.32
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1C	REAL250004969586	0	36	0.0	-42.15	308.81	-3.53	-45.68
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1C	REAL250004969587	0	37	0.0	-55.48	314.41	-2.32	-57.80
COC1=NC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1C	REAL250004969588	0	37	0.0	-38.58	323.53	-1.50	-40.08
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1C	REAL250004969589	0	32	-1.0	-45.34	287.90	-4.74	-50.08
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1C	REAL250004969589	1	33	0.0	-45.08	291.21	-4.42	-49.50
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969590	0	36	0.0	-40.91	308.72	-2.56	-43.47
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1C	REAL250004969591	0	37	0.0	-41.39	314.99	-2.23	-43.62
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1C	REAL250004969592	0	32	-1.0	-42.20	287.90	-4.74	-46.94
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1C	REAL250004969592	1	33	0.0	-44.92	290.82	-4.35	-49.27
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969593	0	36	0.0	-40.59	313.52	-2.21	-42.80
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1C	REAL250004969594	0	37	0.0	-64.18	317.99	-3.18	-67.36
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969595	0	36	0.0	-40.92	308.72	-2.55	-43.47
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1C	REAL250004969596	0	36	0.0	-59.66	309.04	-3.70	-63.36
COC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1C	REAL250004969597	0	36	0.0	-42.45	308.80	-3.53	-45.98
COC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1C	REAL250004969598	0	36	0.0	-42.14	308.80	-3.53	-45.67
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=C1C	REAL250004969599	0	36	-1.0	-44.19	313.46	-3.34	-47.53
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1C	REAL250004969599	1	37	0.0	-48.41	314.87	-3.07	-51.48
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969600	0	35	-1.0	-42.45	308.53	-3.91	-46.36
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969600	1	36	0.0	-43.47	309.66	-3.61	-47.08
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1C	REAL250004969601	0	37	0.0	-52.78	316.41	-2.66	-55.44
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969602	0	35	0.0	-42.59	319.27	-1.71	-44.30
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969602	1	34	-1.0	-45.71	316.29	-3.09	-48.80
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1C	REAL250004969603	0	37	0.0	-62.51	317.41	-3.21	-65.72
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=C1C	REAL250004969604	0	36	-1.0	-43.26	319.41	-3.20	-46.46
COC1=NC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1C	REAL250004969604	1	37	0.0	-46.80	317.56	-2.87	-49.67
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969605	0	36	0.0	-40.91	308.72	-2.55	-43.46
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C(OC)C(C)=C2)CC1	REAL250004969606	0	37	0.0	-45.83	321.63	-2.07	-47.90
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1C	REAL250004969607	0	35	0.0	-62.64	308.86	-2.47	-65.11
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969608	0	36	-1.0	-42.26	321.85	-3.39	-45.65
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(OC)C(C)=C1	REAL250004969608	1	37	0.0	-43.55	322.91	-3.07	-46.62
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=C1C	REAL250004969609	0	33	-1.0	-47.97	300.64	-3.28	-51.25
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=C1C	REAL250004969610	0	33	-1.0	-47.95	300.64	-3.28	-51.23
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=C1C	REAL250004969611	0	32	-1.0	-39.59	294.38	-4.60	-44.19
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1C	REAL250004969612	0	34	0.0	-61.06	302.01	-3.64	-64.70
CC(C)C[C@H](C[NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969613	0	47	1.0	-49.14	330.09	0.67	-48.47
CC(C)C[C@@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969614	0	40	0.0	-6.74	283.07	-0.81	-7.55
CC(C)C[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969615	0	40	0.0	-8.11	285.36	-0.85	-8.96
CCC[C@@H]([NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969616	0	41	1.0	-39.73	299.04	-0.37	-40.10
CC(C)(C)N(C(=O)C[C@H]1CCC[NH2+]1)S(N)(=O)=O	REAL250004969617	0	39	1.0	-34.70	283.53	0.28	-34.42
CCC[C@H]([NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969618	0	41	1.0	-42.75	299.04	-0.37	-43.12
CC(C)(C)N(C(=O)C1CC2CC([NH3+])C2C1)S(N)(=O)=O	REAL250004969619	0	43	1.0	-45.07	295.78	0.42	-44.65
CC(C)(C)N(C(=O)C[C@@H]1CCCC[NH2+]1)S(N)(=O)=O	REAL250004969620	0	42	1.0	-36.88	300.63	1.02	-35.86
CC(C)(C)N(C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21)S(N)(=O)=O	REAL250004969621	0	40	1.0	-53.69	288.38	-0.31	-54.00
C[NH2+]C1(C(=O)N(C(C)(C)C)S(N)(=O)=O)CCCC1	REAL250004969622	0	42	1.0	-31.27	283.43	1.11	-30.16
CC(C)(C)N(C(=O)C12CCC1CC[NH2+]2)S(N)(=O)=O	REAL250004969623	0	40	1.0	-32.58	280.16	0.49	-32.09
CN1C=C(C(=O)N(C(C)(C)C)S(N)(=O)=O)C(N)=N1	REAL250004969624	0	35	0.0	-15.50	277.56	-1.47	-16.97
CC(C)(C)N(C(=O)C12CC(C1)C[NH2+]2)S(N)(=O)=O	REAL250004969625	0	37	1.0	-39.34	260.62	0.52	-38.82
CC(C)(C)N(C(=O)C12CCC(C[NH2+]1)C2)S(N)(=O)=O	REAL250004969626	0	40	1.0	-35.15	271.51	1.24	-33.91
CC(C)(C)N(C(=O)C12CC1C[NH2+]CCC2)S(N)(=O)=O	REAL250004969627	0	43	1.0	-43.62	298.83	1.16	-42.46
C=CCCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969628	0	38	0.0	-7.87	283.06	-1.02	-8.89
CCCC[C@@H]([NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969629	0	44	1.0	-40.20	320.54	0.41	-39.79
CC(C)(C)N(C(=O)C1=CC=C(C[NH3+])S1)S(N)(=O)=O	REAL250004969630	0	36	1.0	-53.93	284.41	-0.60	-54.53
CCCC[C@H]([NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969631	0	44	1.0	-43.19	320.54	0.42	-42.77
CC(C)(C)N(C(=O)CCC1CCC[NH2+]1)S(N)(=O)=O	REAL250004969632	0	42	1.0	-42.60	306.93	1.01	-41.59
CC(C)(C)N(C(=O)CC1CSCC[NH2+]1)S(N)(=O)=O	REAL250004969633	0	40	1.0	-41.97	300.60	0.76	-41.21
CC1[NH2+]CCC1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969634	0	39	1.0	-38.99	275.29	-0.14	-39.13
CC(C)(C)N(C(=O)C1=CCC[NH2+]CC1)S(N)(=O)=O	REAL250004969635	0	40	1.0	-45.62	290.82	0.47	-45.15
CC(C[NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969636	0	38	1.0	-47.47	277.15	-1.38	-48.85
CCC(CC)(C[NH3+])C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969637	0	44	1.0	-40.11	290.36	-0.83	-40.94
CC(C)(C)N(C(=O)C1CCCCC1(C)[NH3+])S(N)(=O)=O	REAL250004969638	0	45	1.0	-36.83	298.16	-0.12	-36.95
CC(C)(C)N(C(=O)C1C[NH2+]CC1(C)C)S(N)(=O)=O	REAL250004969639	0	42	1.0	-46.48	293.07	0.36	-46.12
CC(C)(C)N(C(=O)CCC1=CC=CC=C1N)S(N)(=O)=O	REAL250004969640	0	41	0.0	-8.97	315.24	1.63	-7.34
COCC1(C(=O)N(C(C)(C)C)S(N)(=O)=O)CC[NH2+]C1	REAL250004969641	0	43	1.0	-40.04	294.68	-0.96	-41.00
CC(C)(C)N(C(=O)C(N)CCCCC#N)S(N)(=O)=O	REAL250004969642	0	41	0.0	-13.58	310.98	-0.24	-13.82
CC([NH3+])C(C)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969643	0	38	1.0	-46.00	273.27	-1.58	-47.58
CC(C)(C)N(C(=O)C1=CCC([NH3+])C1)S(N)(=O)=O	REAL250004969644	0	37	1.0	-54.32	278.31	-1.10	-55.42
CN1CC(C(=O)N(C(C)(C)C)S(N)(=O)=O)NCC1=O	REAL250004969645	0	39	0.0	-13.00	290.57	-3.13	-16.13
CC(C)(C)N(C(=O)C1[NH2+]CC1(C)C)S(N)(=O)=O	REAL250004969646	0	39	1.0	-37.21	272.82	-0.53	-37.74
CC(C)C(C(=O)N(C(C)(C)C)S(N)(=O)=O)C(C)[NH3+]	REAL250004969647	0	44	1.0	-51.01	302.18	-0.41	-51.42
CC(C)C([NH3+])C(C)(C)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969648	0	47	1.0	-38.66	299.15	0.29	-38.37
CC(C)(C)N(C(=O)C(N)CCCC#N)S(N)(=O)=O	REAL250004969649	0	38	0.0	-14.81	289.48	-1.02	-15.83
CC(C)(C)N(C(=O)C1CC([NH3+])C1(C)C)S(N)(=O)=O	REAL250004969650	0	42	1.0	-51.79	293.62	-0.31	-52.10
CC(C)(C)N(C(=O)C1CC12CCC[NH2+]C2)S(N)(=O)=O	REAL250004969651	0	43	1.0	-45.09	310.30	1.31	-43.78
CCC1(C(=O)N(C(C)(C)C)S(N)(=O)=O)CCC[NH2+]1	REAL250004969652	0	42	1.0	-34.52	287.13	0.55	-33.97
C[NH2+]C1CC(C(=O)N(C(C)(C)C)S(N)(=O)=O)C1	REAL250004969653	0	39	1.0	-39.93	286.13	0.26	-39.67
CC(C)(C)N(C(=O)C1=COC(C[NH3+])=C1)S(N)(=O)=O	REAL250004969654	0	36	1.0	-52.69	274.06	-1.82	-54.51
CC(C)(C)N(C(=O)C1=COC(CN)=C1)S(N)(=O)=O	REAL250004969654	1	35	0.0	-12.75	277.39	-1.78	-14.53
CN1N=CC(N)=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969655	0	35	0.0	-11.56	277.65	-2.05	-13.61
CC(C)(C)N(C(=O)CCSCCC[NH3+])S(N)(=O)=O	REAL250004969656	0	42	1.0	-49.05	327.98	0.24	-48.81
COC(C[NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969657	0	39	1.0	-46.95	289.57	-2.16	-49.11
CC(C)(C)N(C(=O)CC1(C[NH3+])CC1)S(N)(=O)=O	REAL250004969658	0	39	1.0	-42.99	289.60	-0.79	-43.78
CC(C)(C)N(C(=O)C12CC(C[NH3+])(C1)C2)S(N)(=O)=O	REAL250004969659	0	40	1.0	-54.85	287.57	-0.29	-55.14
CC(C)(C)N(C(=O)C1(N)CC2(CCC2)C1)S(N)(=O)=O	REAL250004969660	0	42	0.0	-7.77	298.89	0.47	-7.30
CC(C)(C)N(C(=O)C#CC1CC[NH2+]CC1)S(N)(=O)=O	REAL250004969661	0	41	1.0	-49.32	312.79	1.31	-48.01
CC(C)CC(C)(C[NH3+])C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969662	0	47	1.0	-37.95	308.67	-0.09	-38.04
CCC1[NH2+]CCC1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969663	0	42	1.0	-38.79	296.41	0.87	-37.92
CC(C)(C)N(C(=O)CC1CC([NH3+])C1)S(N)(=O)=O	REAL250004969664	0	39	1.0	-45.72	288.43	-0.86	-46.58
CC(C)(C)N(C(=O)C(F)C1CC[NH2+]C1)S(N)(=O)=O	REAL250004969665	0	39	1.0	-45.37	289.03	-0.04	-45.41
CC(C)(C)N(C(=O)C1CCOC1C[NH3+])S(N)(=O)=O	REAL250004969666	0	40	1.0	-38.78	286.52	-2.52	-41.30
CC(C)OC[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969667	0	41	0.0	-9.04	305.88	-2.28	-11.32
CC(C)(C)N(C(=O)[C@H]1CCC[C@H]1[NH3+])S(N)(=O)=O	REAL250004969668	0	39	1.0	-34.77	274.92	-0.57	-35.34
CC(C)(C)N(C(=O)[C@H]1CCC[C@@H]([NH3+])C1)S(N)(=O)=O	REAL250004969669	0	42	1.0	-44.72	299.92	-0.31	-45.03
CC(C)(C)N(C(=O)[C@H]1CCCC[C@H]1[NH3+])S(N)(=O)=O	REAL250004969670	0	42	1.0	-45.66	287.38	-0.25	-45.91
CC(C)(C)N(C(=O)[C@@H]1CCC[C@@H]([NH3+])C1)S(N)(=O)=O	REAL250004969671	0	42	1.0	-42.01	292.25	-0.48	-42.49
CC(C)(C)N(C(=O)[C@H]1CCCCC[C@H]1[NH3+])S(N)(=O)=O	REAL250004969672	0	45	1.0	-47.22	305.97	0.25	-46.97
CC(C)(C)N(C(=O)C[C@@H]1CCC[C@H]1[NH3+])S(N)(=O)=O	REAL250004969673	0	42	1.0	-46.64	305.03	-0.33	-46.97
C[C@@H]1C[C@H](C(=O)N(C(C)(C)C)S(N)(=O)=O)CC[NH2+]1	REAL250004969674	0	42	1.0	-40.82	300.60	0.74	-40.08
CC(C)(C)N(C(=O)C1=CC=NC2=C1CCN2)S(N)(=O)=O	REAL250004969675	0	38	0.0	-13.16	292.72	0.29	-12.87
CC(C)(C)N(C(=O)C1CC2C=CC1[NH2+]C2)S(N)(=O)=O	REAL250004969676	0	41	1.0	-40.26	289.04	0.77	-39.49
CC(C)(C)N(C(=O)C1CCC(C2CC2)[NH2+]1)S(N)(=O)=O	REAL250004969677	0	43	1.0	-34.78	309.70	1.49	-33.29
CC(C)(C)N(C(=O)C1[NH2+]CC12CCCC2)S(N)(=O)=O	REAL250004969678	0	43	1.0	-36.85	299.96	0.43	-36.42
COC1C[NH2+]C(C)(C(=O)N(C(C)(C)C)S(N)(=O)=O)C1	REAL250004969679	0	43	1.0	-40.25	299.42	-1.09	-41.34
CC(C)(C)N(C(=O)[C@H]1OCC[C@H]1C[NH3+])S(N)(=O)=O	REAL250004969680	0	40	1.0	-45.77	285.33	-1.77	-47.54
CC(C)(C)N(C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21)S(N)(=O)=O	REAL250004969681	0	37	1.0	-38.27	269.39	0.25	-38.02
CC(C)(C)N(C(=O)C=CC1CCC[NH2+]C1)S(N)(=O)=O	REAL250004969682	0	43	1.0	-48.33	318.12	1.34	-46.99
CC(C)(C)N(C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2)S(N)(=O)=O	REAL250004969683	0	41	1.0	-39.20	289.46	-0.05	-39.25
CC(C)(C)N(C(=O)C1(C[NH3+])CCCOC1)S(N)(=O)=O	REAL250004969684	0	43	1.0	-45.06	292.01	-1.87	-46.93
CC(C)(C)N(C(=O)[C@H]1OCC[C@H]1[NH3+])S(N)(=O)=O	REAL250004969685	0	37	1.0	-38.31	266.93	-2.09	-40.40
C=C(Cl)CC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969686	0	35	0.0	-8.68	276.12	-1.19	-9.87
CC1=C(C(=O)N(C(C)(C)C)S(N)(=O)=O)OC(C[NH3+])=C1	REAL250004969687	0	39	1.0	-54.26	298.63	-0.18	-54.44
CC1=C(C(=O)N(C(C)(C)C)S(N)(=O)=O)OC(CN)=C1	REAL250004969687	1	38	0.0	-9.17	293.49	-0.53	-9.70
CN1N=CC(C[NH3+])=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969688	0	39	1.0	-44.58	304.61	-2.16	-46.74
CC(C)(C)N(C(=O)CC[NH2+]CC1CC1)S(N)(=O)=O	REAL250004969689	0	42	1.0	-43.75	317.07	1.48	-42.27
CC(C)(C)N(C(=O)CCC12CC(C1)C[NH2+]2)S(N)(=O)=O	REAL250004969690	0	43	1.0	-37.56	315.02	1.26	-36.30
CC(C)(C)N(C(=O)C1=C(CN)OC=N1)S(N)(=O)=O	REAL250004969691	0	34	0.0	-11.60	266.46	-3.20	-14.80
CC(C)(C)N(C(=O)C1=C(C[NH3+])OC=N1)S(N)(=O)=O	REAL250004969691	1	35	1.0	-48.07	269.92	-2.80	-50.87
CC(C)(C)N(C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F)S(N)(=O)=O	REAL250004969692	0	36	1.0	-50.19	279.09	-1.27	-51.46
CC(C)(C)N(C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2)S(N)(=O)=O	REAL250004969693	0	43	1.0	-42.83	290.87	1.04	-41.79
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969694	0	43	1.0	-46.74	311.06	1.27	-45.47
CC(C)(C)N(C(=O)C[C@H]1CCCC[C@H]1[NH3+])S(N)(=O)=O	REAL250004969695	0	45	1.0	-47.34	312.10	0.57	-46.77
CC(C)(C)N(C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2)S(N)(=O)=O	REAL250004969696	0	37	1.0	-40.74	261.25	-0.09	-40.83
C[C@@H]1C[NH2+]C[C@H]1CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969697	0	42	1.0	-38.95	304.76	0.52	-38.43
CC(C)(C)N(C(=O)C1[C@@H]2C[NH2+]CC[C@H]12)S(N)(=O)=O	REAL250004969698	0	40	1.0	-46.32	287.94	0.79	-45.53
CC(C)(C)N(C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2)S(N)(=O)=O	REAL250004969699	0	40	1.0	-38.21	279.32	0.18	-38.03
CC(C)(C)N(C(=O)[C@]12C[C@H]1CCC[NH2+]2)S(N)(=O)=O	REAL250004969700	0	40	1.0	-37.91	282.22	1.02	-36.89
CC(C)(C)N(C(=O)C1CC[NH2+]CC1)S(N)(=O)=O	REAL250004969701	0	39	1.0	-45.98	275.33	-0.09	-46.07
CC(C)(C)N(C(=O)C1=CC=CC(N)=C1)S(N)(=O)=O	REAL250004969702	0	35	0.0	-9.48	265.24	-1.07	-10.55
CC(C)(C)N(C(=O)C1=CC=C(N)C=C1)S(N)(=O)=O	REAL250004969703	0	35	0.0	-11.25	268.25	-0.66	-11.91
CC(C)(C)N(C(=O)C1=CC=C(C[NH3+])C=C1)S(N)(=O)=O	REAL250004969704	0	39	1.0	-59.25	293.77	-0.35	-59.60
CC(C)(C)N(C(=O)C1CCC[NH2+]C1)S(N)(=O)=O	REAL250004969705	0	39	1.0	-44.97	274.25	-0.13	-45.10
CC(C)(C)N(C(=O)[C@H](N)CC1=CC=CC=C1)S(N)(=O)=O	REAL250004969706	0	41	0.0	-8.52	305.29	0.72	-7.80
CC(C)C(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969707	0	37	0.0	-8.29	270.11	-1.28	-9.57
CC(C)CC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969708	0	40	0.0	-7.52	287.48	-0.82	-8.34
CC(C)(C)N(C(=O)CCCC[NH3+])S(N)(=O)=O	REAL250004969709	0	38	1.0	-47.08	283.67	-1.17	-48.25
CC(C)(C)N(C(=O)C(N)CC(N)=O)S(N)(=O)=O	REAL250004969710	0	35	0.0	-14.50	264.44	-6.19	-20.69
CC(C)(C)N(C(=O)C1=CC=CC=C1N)S(N)(=O)=O	REAL250004969711	0	35	0.0	-9.91	271.34	-0.05	-9.96
C[NH2+][C@@H](CC(C)C)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969712	0	44	1.0	-35.85	301.61	0.82	-35.03
CC(C)(C)N(C(=O)[C@@H](N)C1=CC=CC=C1)S(N)(=O)=O	REAL250004969713	0	38	0.0	-6.08	281.19	-0.04	-6.12
CC(C)(C)N(C(=O)CCCCCC[NH3+])S(N)(=O)=O	REAL250004969714	0	44	1.0	-46.84	327.95	0.36	-46.48
CC(C)(C)[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969715	0	40	0.0	-6.43	281.08	-0.46	-6.89
CC(C)(C)N(C(=O)C1(N)CCCC1)S(N)(=O)=O	REAL250004969716	0	38	0.0	-8.76	268.48	0.16	-8.60
CC(C)(C)N(C(=O)C1([NH3+])CCCC1)S(N)(=O)=O	REAL250004969716	1	39	1.0	-35.44	267.01	-0.56	-36.00
CC(C)(C)N(C(=O)CC([NH3+])C1=CC=CC=C1)S(N)(=O)=O	REAL250004969717	0	42	1.0	-45.38	315.79	1.11	-44.27
CC(C)(C)N(C(=O)C1=CC=CC(C[NH3+])=C1)S(N)(=O)=O	REAL250004969718	0	39	1.0	-55.82	290.99	-0.90	-56.72
CC(C)(C)N(C(=O)CCCCC[NH3+])S(N)(=O)=O	REAL250004969719	0	41	1.0	-46.57	306.62	-0.44	-47.01
CC1=CC=C(C(=O)N(C(C)(C)C)S(N)(=O)=O)C=C1N	REAL250004969720	0	38	0.0	-10.72	285.88	0.28	-10.44
CC1=CC(C(=O)N(C(C)(C)C)S(N)(=O)=O)=CC=C1N	REAL250004969721	0	38	0.0	-13.22	285.44	0.35	-12.87
CC(C)(C)N(C(=O)CC1=CC=C(N)C=C1)S(N)(=O)=O	REAL250004969722	0	38	0.0	-10.03	297.69	0.73	-9.30
CC(C)(C)N(C(=O)CC1=CC=CC(N)=C1)S(N)(=O)=O	REAL250004969723	0	38	0.0	-10.18	297.69	0.72	-9.46
CC(C)(C)N(C(=O)CC1CC[NH2+]CC1)S(N)(=O)=O	REAL250004969724	0	42	1.0	-41.29	300.77	0.72	-40.57
CC(C)(C)N(C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1)S(N)(=O)=O	REAL250004969725	0	37	1.0	-33.57	268.24	0.12	-33.45
CC(C)(C)N(C(=O)C1=CC=C2NCCC2=C1)S(N)(=O)=O	REAL250004969726	0	39	0.0	-11.94	295.19	1.20	-10.74
CC(C)(C)N(C(=O)C(C)(N)C1CC1)S(N)(=O)=O	REAL250004969727	0	38	0.0	-7.68	266.96	0.03	-7.65
CC(C)(C)N(C(=O)C(C)([NH3+])C1CC1)S(N)(=O)=O	REAL250004969727	1	39	1.0	-43.90	267.56	0.48	-43.42
CCCC(C)(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969728	0	40	0.0	-8.42	284.88	0.19	-8.23
CCCC(C)([NH3+])C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969728	1	41	1.0	-34.01	280.39	-0.39	-34.40
CC(C)(C)N(C(=O)C1CC12CC[NH2+]CC2)S(N)(=O)=O	REAL250004969729	0	43	1.0	-41.15	305.81	1.37	-39.78
CC(C)(C)N(C(=O)CNC(=O)C[NH3+])S(N)(=O)=O	REAL250004969730	0	36	1.0	-50.27	279.41	-5.01	-55.28
CC(C)(C)N(C(=O)CNC(=O)CN)S(N)(=O)=O	REAL250004969730	1	35	0.0	-12.88	276.18	-5.40	-18.28
CC(C)(C)N(C(=O)CN1CC[NH2+]CC1)S(N)(=O)=O	REAL250004969731	0	41	1.0	-44.40	296.92	-2.18	-46.58
CC(C)(C)N(C(=O)C[NH2+]CC1CC1)S(N)(=O)=O	REAL250004969732	0	39	1.0	-39.33	293.83	0.92	-38.41
CC(C)(C)N(C(=O)C1CCC([NH3+])CC1)S(N)(=O)=O	REAL250004969733	0	42	1.0	-49.30	286.49	-0.51	-49.81
CC(C)(C)N(C(=O)CC[NH2+]C1CC1)S(N)(=O)=O	REAL250004969734	0	39	1.0	-39.76	293.70	0.72	-39.04
CC(C)(C)N(C(=O)CNC1=CC=CC=C1)S(N)(=O)=O	REAL250004969735	0	38	0.0	-7.96	295.57	1.07	-6.89
CC(C)[NH2+]CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969736	0	38	1.0	-36.46	280.75	-0.15	-36.61
CC(C)[NH2+]CCC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969737	0	41	1.0	-39.69	302.56	0.43	-39.26
COC1(C(=O)N(C(C)(C)C)S(N)(=O)=O)CC[NH2+]CC1	REAL250004969738	0	43	1.0	-47.55	293.11	-0.28	-47.83
CC(C)(C)N(C(=O)[C@H]1CCCC[NH2+]1)S(N)(=O)=O	REAL250004969739	0	39	1.0	-36.05	274.46	0.12	-35.93
CSCC[C@@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969740	0	38	0.0	-7.95	292.26	-1.00	-8.95
CC(C)[C@@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969741	0	37	0.0	-7.74	263.77	-1.69	-9.43
CC(C)(C)N(C(=O)[C@H](N)C1=CC=CC=C1)S(N)(=O)=O	REAL250004969742	0	38	0.0	-8.31	288.04	-0.20	-8.51
CC(C)(C)N(C(=O)[C@@H]1CCCC[NH2+]1)S(N)(=O)=O	REAL250004969743	0	39	1.0	-35.57	274.89	0.14	-35.43
CSCC[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969744	0	38	0.0	-8.03	293.49	-1.10	-9.13
CC(C)[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969745	0	37	0.0	-8.54	264.10	-1.84	-10.38
CC[C@H](C)[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969746	0	40	0.0	-6.61	288.92	-1.22	-7.83
CC(C)(C)N(C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21)S(N)(=O)=O	REAL250004969747	0	37	1.0	-44.63	276.73	-0.09	-44.72
CC(C)(C)N(C(=O)CC1CCC[NH2+]1)S(N)(=O)=O	REAL250004969748	0	39	1.0	-34.78	284.64	0.33	-34.45
CC(C)(C)N(C(=O)CCC1CCC[NH2+]C1)S(N)(=O)=O	REAL250004969749	0	45	1.0	-45.33	322.54	1.43	-43.90
CC(C)(C)N(C(=O)C1C[NH2+]CCO1)S(N)(=O)=O	REAL250004969750	0	37	1.0	-48.46	266.44	-1.40	-49.86
CC(C)(C)N(C(=O)C1CNCCO1)S(N)(=O)=O	REAL250004969750	1	36	0.0	-10.85	264.77	-2.77	-13.62
CC(C)(C)N(C(=O)C(N)CC1=CC=CC=C1)S(N)(=O)=O	REAL250004969751	0	41	0.0	-8.47	305.93	0.77	-7.70
CC(C)(C)N(C(=O)CCC1CC[NH2+]CC1)S(N)(=O)=O	REAL250004969752	0	45	1.0	-43.53	323.27	1.45	-42.08
CC(C)(C)N(C(=O)COC1CCC[NH2+]C1)S(N)(=O)=O	REAL250004969753	0	43	1.0	-46.36	317.29	0.37	-45.99
CCCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969754	0	37	0.0	-6.79	269.80	-1.53	-8.32
CC(C)(C)N(C(=O)C1CSCN1)S(N)(=O)=O	REAL250004969755	0	33	0.0	-8.45	256.69	-2.16	-10.61
COCCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969756	0	38	0.0	-9.36	284.83	-3.33	-12.69
CCCCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969757	0	40	0.0	-6.83	293.71	-0.78	-7.61
CC(C)(C)N(C(=O)C(N)C1=CC=CC=C1)S(N)(=O)=O	REAL250004969758	0	38	0.0	-9.54	293.14	-0.04	-9.58
CC(C)(C)N(C(=O)CC1CCC[NH2+]C1)S(N)(=O)=O	REAL250004969759	0	42	1.0	-40.79	301.00	0.70	-40.09
CC(C)(C)N(C(=O)C(C[NH3+])C1=CC=CC=C1)S(N)(=O)=O	REAL250004969760	0	42	1.0	-50.97	313.20	0.81	-50.16
CC(C)(C)N(C(=O)C1(C)CC[NH2+]CC1)S(N)(=O)=O	REAL250004969761	0	42	1.0	-39.65	276.76	-0.08	-39.73
CC(C)(C)N(C(=O)C1(C)CCC[NH2+]C1)S(N)(=O)=O	REAL250004969762	0	42	1.0	-35.37	275.42	0.24	-35.13
CC(C)(C)N(C(=O)C1(C)CC[NH2+]C1)S(N)(=O)=O	REAL250004969763	0	39	1.0	-44.66	265.32	-0.26	-44.92
CCC1(C(=O)N(C(C)(C)C)S(N)(=O)=O)CC[NH2+]C1	REAL250004969764	0	42	1.0	-42.97	286.26	-0.15	-43.12
CC(C)(C)N(C(=O)C1=CC=C(F)C(N)=C1)S(N)(=O)=O	REAL250004969765	0	35	0.0	-11.08	276.24	0.05	-11.03
CC(C)(C)N(C(=O)[C@H]1CC[C@H]([NH3+])CC1)S(N)(=O)=O	REAL250004969766	0	42	1.0	-50.06	294.92	-0.44	-50.50
CC(C)(C)N(C(=O)[C@H]1CC[C@@H]([NH3+])CC1)S(N)(=O)=O	REAL250004969767	0	42	1.0	-47.06	287.04	-0.46	-47.52
CC(C)C([NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969768	0	41	1.0	-38.82	294.28	-0.63	-39.45
CC(C)(C)N(C(=O)C1=CC=C(N)N=C1)S(N)(=O)=O	REAL250004969769	0	34	0.0	-11.70	266.55	-1.21	-12.91
CC(C)(C)N(C(=O)C1COCCN1)S(N)(=O)=O	REAL250004969770	0	36	0.0	-8.95	261.66	-3.43	-12.38
CC(C)(C)N(C(=O)C1(C)CCC[NH2+]1)S(N)(=O)=O	REAL250004969771	0	39	1.0	-34.50	270.13	0.58	-33.92
CC(C)(C)N(C(=O)CC1COCC[NH2+]1)S(N)(=O)=O	REAL250004969772	0	40	1.0	-36.66	292.08	-1.38	-38.04
CC(C)(C)N(C(=O)CC1COCCN1)S(N)(=O)=O	REAL250004969772	1	39	0.0	-9.56	291.58	-2.53	-12.09
CC(C)(C)N(C(=O)[C@@H]1COCCN1)S(N)(=O)=O	REAL250004969773	0	36	0.0	-8.96	262.51	-3.50	-12.46
CC(C)(C)N(C(=O)C1=CN=C(N)S1)S(N)(=O)=O	REAL250004969774	0	31	0.0	-12.51	253.38	-1.66	-14.17
CC(C)(C)N(C(=O)COCC[NH3+])S(N)(=O)=O	REAL250004969775	0	36	1.0	-45.19	275.93	-2.43	-47.62
CC(C)(C)N(C(=O)C1=CSC(CN)=N1)S(N)(=O)=O	REAL250004969776	0	34	0.0	-9.87	277.84	-1.57	-11.44
CC(C)(C)N(C(=O)C1=CSC(C[NH3+])=N1)S(N)(=O)=O	REAL250004969776	1	35	1.0	-58.62	280.56	-1.10	-59.72
CC(C)(C)N(C(=O)CCC(C)(C)[NH3+])S(N)(=O)=O	REAL250004969777	0	41	1.0	-44.30	298.05	-0.76	-45.06
CC(C)(C)N(C(=O)CNCC(F)(F)F)S(N)(=O)=O	REAL250004969778	0	34	0.0	-10.42	279.73	-1.60	-12.02
CC([NH3+])CCC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969779	0	38	1.0	-46.20	281.57	-1.25	-47.45
CC1=C(C(=O)N(C(C)(C)C)S(N)(=O)=O)SC(N)=N1	REAL250004969780	0	34	0.0	-12.53	271.97	-1.12	-13.65
CSCC[C@H]([NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969781	0	42	1.0	-46.45	321.86	0.12	-46.33
C=CCC1(C(=O)N(C(C)(C)C)S(N)(=O)=O)CCC[NH2+]1	REAL250004969782	0	43	1.0	-33.99	300.82	1.11	-32.88
CC(C)(C)N(C(=O)CN1CCNCC1=O)S(N)(=O)=O	REAL250004969783	0	39	0.0	-16.62	298.29	-2.69	-19.31
CC(C)(C)N(C(=O)C1CCCCC[NH2+]1)S(N)(=O)=O	REAL250004969784	0	42	1.0	-35.09	286.35	0.57	-34.52
CC(C)(C)N(C(=O)CC(C)(C)[NH3+])S(N)(=O)=O	REAL250004969785	0	38	1.0	-43.87	274.15	-1.62	-45.49
CC(C)(C)N(C(=O)C1=CC=C(N)C=C1O)S(N)(=O)=O	REAL250004969786	0	36	0.0	-11.76	276.87	-2.06	-13.82
CC(C)(C)N(C(=O)C1=CC=C(C[NH3+])O1)S(N)(=O)=O	REAL250004969787	0	36	1.0	-57.23	279.52	-0.78	-58.01
CC(C)(C)N(C(=O)C1=CC=C(CN)O1)S(N)(=O)=O	REAL250004969787	1	35	0.0	-9.35	275.22	-1.08	-10.43
CC(C)(C)N(C(=O)C12CCC(CC1)[NH2+]2)S(N)(=O)=O	REAL250004969788	0	40	1.0	-37.96	272.14	1.39	-36.57
CC(C)(C)N(C(=O)C1(F)CC[NH2+]C1)S(N)(=O)=O	REAL250004969789	0	36	1.0	-44.17	262.60	-0.63	-44.80
CN1CC[NH2+]CC1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969790	0	41	1.0	-44.16	287.29	-2.49	-46.65
CC(C)(C)N(C(=O)C[NH2+]CC1CCCO1)S(N)(=O)=O	REAL250004969791	0	43	1.0	-38.62	319.91	-0.36	-38.98
CC(C)(C)N(C(=O)CC([NH3+])C1CC1)S(N)(=O)=O	REAL250004969792	0	39	1.0	-39.23	284.96	-0.18	-39.41
CC(C)(C)N(C(=O)C1=CC=C(F)C=C1N)S(N)(=O)=O	REAL250004969793	0	35	0.0	-9.73	277.74	0.02	-9.71
COCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969794	0	35	0.0	-8.95	264.19	-4.07	-13.02
CC1=CC=CC=C1C(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969795	0	41	0.0	-9.62	304.61	0.69	-8.93
CC1=CC=C(C(N)C(=O)N(C(C)(C)C)S(N)(=O)=O)C=C1	REAL250004969796	0	41	0.0	-8.97	312.12	0.31	-8.66
CC(C)(C)N(C(=O)C1C[NH2+]CC12CC2)S(N)(=O)=O	REAL250004969797	0	40	1.0	-46.83	284.14	0.46	-46.37
CC(C)(C)N(C(=O)C(N)CC(F)F)S(N)(=O)=O	REAL250004969798	0	34	0.0	-8.30	261.00	-1.95	-10.25
CC(C)(C)N(C(=O)CC(C)(C)C[NH3+])S(N)(=O)=O	REAL250004969799	0	41	1.0	-46.28	288.53	-0.78	-47.06
CC(C)(C)N(C(=O)C1CC12CC[NH2+]C2)S(N)(=O)=O	REAL250004969800	0	40	1.0	-48.79	287.44	0.91	-47.88
CO[C@@H](C[NH3+])C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969801	0	36	1.0	-48.39	262.53	-2.64	-51.03
CC(C)(C)N(C(=O)C1C[NH2+]CCC1(F)F)S(N)(=O)=O	REAL250004969802	0	39	1.0	-55.16	281.87	0.00	-55.16
CC(C)(C)N(C(=O)C1([NH2+]C2CC2)CCC1)S(N)(=O)=O	REAL250004969803	0	43	1.0	-30.44	305.22	1.62	-28.82
CC(C)(C)N(C(=O)C1=CN=C(C[NH3+])N=C1)S(N)(=O)=O	REAL250004969804	0	37	1.0	-50.18	283.90	-3.45	-53.63
CC(C)(C)N(C(=O)C1=CN=C(CN)N=C1)S(N)(=O)=O	REAL250004969804	1	36	0.0	-8.79	280.43	-3.85	-12.64
CN1N=C(N)C=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969805	0	35	0.0	-10.06	264.76	-1.70	-11.76
CN1N=C(C(=O)N(C(C)(C)C)S(N)(=O)=O)C=C1N	REAL250004969806	0	35	0.0	-12.46	273.28	-0.47	-12.93
CC1=CC=C(N)C=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969807	0	38	0.0	-10.72	294.58	0.37	-10.35
C[NH2+]C(CC(C)(C)C)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969808	0	47	1.0	-36.03	314.20	1.99	-34.04
C[NH+](C)CCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969809	0	43	1.0	-39.59	305.35	-0.90	-40.49
CCC(C)CC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969810	0	43	0.0	-7.96	304.53	-0.25	-8.21
CC(C)C[NH2+]CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969811	0	41	1.0	-38.46	301.44	0.81	-37.65
C[NH2+]C1(C(=O)N(C(C)(C)C)S(N)(=O)=O)CCC1	REAL250004969812	0	39	1.0	-39.32	268.82	0.53	-38.79
CC[NH2+]C(C)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969813	0	38	1.0	-35.16	274.88	-0.19	-35.35
CCC[NH2+]C(C)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969814	0	41	1.0	-36.77	294.46	0.54	-36.23
CC([NH2+]C1CC1)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969815	0	39	1.0	-33.13	288.21	0.48	-32.65
CC(C)(C)N(C(=O)C(N)C1=CSC=N1)S(N)(=O)=O	REAL250004969816	0	34	0.0	-9.12	275.09	-3.21	-12.33
CC(C)(C)N(C(=O)CC1C[NH2+]CCO1)S(N)(=O)=O	REAL250004969817	0	40	1.0	-45.01	295.06	-0.80	-45.81
CC1[NH2+]CCCC1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969818	0	42	1.0	-43.26	299.15	0.52	-42.74
CC(C)(C)N(C(=O)C1=CN(CC[NH3+])N=N1)S(N)(=O)=O	REAL250004969819	0	38	1.0	-59.23	297.01	-2.49	-61.72
CC(C)(C)N(C(=O)C[C@H]1CC[NH2+]C1)S(N)(=O)=O	REAL250004969820	0	39	1.0	-43.04	284.75	0.03	-43.01
CC(C)(C)N(C(=O)[C@@H]1C[NH2+]CCO1)S(N)(=O)=O	REAL250004969821	0	37	1.0	-46.52	267.99	-1.36	-47.88
CC(C)(C)N(C(=O)[C@@H]1CNCCO1)S(N)(=O)=O	REAL250004969821	1	36	0.0	-9.88	265.04	-2.74	-12.62
CC(C)(C)N(C(=O)C1=CC=CC(N)=N1)S(N)(=O)=O	REAL250004969822	0	34	0.0	-10.62	264.24	0.83	-9.79
CC(C)(C)N(C(=O)CC1([NH3+])CCC1)S(N)(=O)=O	REAL250004969823	0	39	1.0	-42.16	282.74	-0.86	-43.02
CC(C)(C)N(C(=O)C1(C)C[NH2+]CCO1)S(N)(=O)=O	REAL250004969824	0	40	1.0	-44.70	273.69	-0.15	-44.85
CC(C)(C)N(C(=O)C1(C)CNCCO1)S(N)(=O)=O	REAL250004969824	1	39	0.0	-8.02	267.80	-1.36	-9.38
CC(C)(C)N(C(=O)C1CNC2=CC=CC=C21)S(N)(=O)=O	REAL250004969825	0	39	0.0	-9.92	294.26	1.17	-8.75
CC(C)(C)N(C(=O)C(N)CC1CC1)S(N)(=O)=O	REAL250004969826	0	38	0.0	-7.39	283.84	-0.74	-8.13
CC(C)(C)N(C(=O)CCC1CC[NH2+]C1)S(N)(=O)=O	REAL250004969827	0	42	1.0	-41.61	306.95	0.74	-40.87
CC(C)(C)N(C(=O)C1=CC=C2C[NH2+]CC2=C1)S(N)(=O)=O	REAL250004969828	0	40	1.0	-51.09	298.84	1.32	-49.77
CC(C)(C)N(C(=O)C1=CN=C(N)C=N1)S(N)(=O)=O	REAL250004969829	0	33	0.0	-11.47	259.01	-1.01	-12.48
C=CCCCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969830	0	41	0.0	-7.88	303.00	-0.18	-8.06
CC(C)(C)N(C(=O)[C@H]1C[NH2+]CCO1)S(N)(=O)=O	REAL250004969831	0	37	1.0	-48.46	266.43	-1.40	-49.86
CC(C)(C)N(C(=O)[C@H]1CNCCO1)S(N)(=O)=O	REAL250004969831	1	36	0.0	-11.55	263.84	-2.77	-14.32
CC(C)(C)C([NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969832	0	44	1.0	-38.26	307.69	-0.13	-38.39
CC(C)(C)N(C(=O)C1(C[NH3+])CCCC1)S(N)(=O)=O	REAL250004969833	0	42	1.0	-41.51	285.29	-0.63	-42.14
CC(C)(C)N(C(=O)C(N)C1CCC1)S(N)(=O)=O	REAL250004969834	0	38	0.0	-8.58	271.41	-0.98	-9.56
C[NH2+]CC(C)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969835	0	38	1.0	-38.98	278.77	-0.18	-39.16
CC(C)(C)N(C(=O)CC1=CC=CC=C1N)S(N)(=O)=O	REAL250004969836	0	38	0.0	-10.44	293.80	0.85	-9.59
CCC([NH2+]C)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969837	0	38	1.0	-36.67	268.56	-0.41	-37.08
CC(C)(C)N(C(=O)C1=CC=C2CCNC2=C1)S(N)(=O)=O	REAL250004969838	0	39	0.0	-11.03	291.25	0.84	-10.19
CC(C)(C)N(C(=O)C1(C)CCCC[NH2+]1)S(N)(=O)=O	REAL250004969839	0	42	1.0	-38.97	276.62	1.27	-37.70
CC(C)(C)N(C(=O)C(C)(C)C[NH3+])S(N)(=O)=O	REAL250004969840	0	38	1.0	-51.40	256.10	-1.47	-52.87
CC(C)(C)N(C(=O)C1=CC=C(N)C=N1)S(N)(=O)=O	REAL250004969841	0	34	0.0	-15.88	259.04	0.22	-15.66
CC(C)(C)N(C(=O)C1=CC=CC=C1C[NH3+])S(N)(=O)=O	REAL250004969842	0	39	1.0	-40.15	293.49	-0.15	-40.30
CC(C)(C)N(C(=O)C1CCC[NH2+]CC1)S(N)(=O)=O	REAL250004969843	0	42	1.0	-42.24	289.97	0.50	-41.74
CC1CC[NH2+]C(C(=O)N(C(C)(C)C)S(N)(=O)=O)C1	REAL250004969844	0	42	1.0	-35.57	299.23	0.67	-34.90
CC(C)(C)N(C(=O)C1CCCC[NH2+]C1)S(N)(=O)=O	REAL250004969845	0	42	1.0	-39.61	285.59	0.49	-39.12
CC(C)(C)N(C(=O)C1=CC=NC(C[NH3+])=C1)S(N)(=O)=O	REAL250004969846	0	38	1.0	-47.09	294.51	-1.87	-48.96
CC(C)(C)N(C(=O)C1=CC=NC(CN)=C1)S(N)(=O)=O	REAL250004969846	1	37	0.0	-12.75	289.24	-2.23	-14.98
C[NH2+]CCCCC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969847	0	41	1.0	-42.45	305.84	0.69	-41.76
CC([NH3+])C1=CC=C(C(=O)N(C(C)(C)C)S(N)(=O)=O)C=C1	REAL250004969848	0	42	1.0	-53.88	309.93	0.75	-53.13
CC(C)(C)N(C(=O)C1=CC=CC2=C1CCN2)S(N)(=O)=O	REAL250004969849	0	39	0.0	-12.11	292.23	0.76	-11.35
CC(C)(C)N(C(=O)CC1=CC=C(N)C=N1)S(N)(=O)=O	REAL250004969850	0	37	0.0	-11.41	290.74	-0.88	-12.29
CNC1=CC=CC(C(=O)N(C(C)(C)C)S(N)(=O)=O)=C1	REAL250004969851	0	38	0.0	-11.21	284.91	0.68	-10.53
CC(C)CCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969852	0	43	0.0	-6.54	305.94	-0.05	-6.59
CC(C)(C)N(C(=O)C1CCCC1C[NH3+])S(N)(=O)=O	REAL250004969853	0	42	1.0	-41.90	294.07	-0.17	-42.07
CC(C)(C)N(C(=O)C1CC2CCC1[NH2+]C2)S(N)(=O)=O	REAL250004969854	0	43	1.0	-36.81	291.90	1.17	-35.64
CC(C)(C)[C@H]([NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969855	0	44	1.0	-41.37	307.24	-0.11	-41.48
CC(C)(C)N(C(=O)CC1CC(C)(C)C[NH2+]1)S(N)(=O)=O	REAL250004969856	0	45	1.0	-35.16	324.79	1.33	-33.83
CC(C)(C)N(C(=O)[C@@H]1CSCN1)S(N)(=O)=O	REAL250004969857	0	33	0.0	-9.25	258.91	-2.21	-11.46
CC1CC[NH2+]C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969858	0	39	1.0	-37.94	271.96	0.16	-37.78
CC(C)(C)N(C(=O)[C@@H](N)CC(N)=O)S(N)(=O)=O	REAL250004969859	0	35	0.0	-14.57	265.74	-6.24	-20.81
CC1CCC(N)(C(=O)N(C(C)(C)C)S(N)(=O)=O)C1	REAL250004969860	0	41	0.0	-7.75	282.48	0.14	-7.61
CC1CCC([NH3+])(C(=O)N(C(C)(C)C)S(N)(=O)=O)C1	REAL250004969860	1	42	1.0	-43.48	287.78	0.56	-42.92
CC(C)(C)N(C(=O)C1(N)CCCC1(C)C)S(N)(=O)=O	REAL250004969861	0	44	0.0	-7.64	295.07	0.04	-7.60
CC(C)(C)N(C(=O)C1NOC2CCCC21)S(N)(=O)=O	REAL250004969862	0	40	0.0	-9.22	281.57	-0.61	-9.83
CC(C)(C)N(C(=O)C(N)C1CCOC1)S(N)(=O)=O	REAL250004969863	0	39	0.0	-7.95	290.30	-2.86	-10.81
CC[C@H](C)[C@H]([NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969864	0	44	1.0	-39.42	311.68	0.02	-39.40
CC(C)(C)N(C(=O)CC[C@@H]1CCCC[NH2+]1)S(N)(=O)=O	REAL250004969865	0	45	1.0	-38.73	323.37	1.67	-37.06
CC(C)(C)N(C(=O)C1=CC=C(CC[NH3+])C=C1)S(N)(=O)=O	REAL250004969866	0	42	1.0	-59.98	313.56	0.48	-59.50
COC(=O)CC[C@@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969867	0	40	0.0	-10.06	303.62	-1.55	-11.61
COC(=O)C[C@@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969868	0	37	0.0	-9.85	288.81	-2.24	-12.09
CC(C)(C)N(C(=O)CCC1([NH3+])CCCC1)S(N)(=O)=O	REAL250004969869	0	45	1.0	-46.35	322.81	0.53	-45.82
CC(C)(C)N(C(=O)[C@H]1COC[C@H]1[NH3+])S(N)(=O)=O	REAL250004969870	0	37	1.0	-38.13	264.92	-3.17	-41.30
CC(C)(C)N(C(=O)C1C2NCCOC21)S(N)(=O)=O	REAL250004969871	0	37	0.0	-9.71	265.24	-2.13	-11.84
CC(C)(C)N(C(=O)C1C2[NH2+]CCOC21)S(N)(=O)=O	REAL250004969871	1	38	1.0	-39.75	263.89	-1.21	-40.96
COC[C@H]([NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969872	0	39	1.0	-40.65	291.99	-2.81	-43.46
CC(C)(C)N(C(=O)C1C2CCC[NH2+]C21)S(N)(=O)=O	REAL250004969873	0	40	1.0	-37.51	288.10	0.92	-36.59
COC(=O)C[C@@H]([NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969874	0	41	1.0	-39.98	309.03	-1.01	-40.99
CC1CCCC1(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969875	0	41	0.0	-7.80	282.13	0.85	-6.95
CC1CCCC1([NH3+])C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969875	1	42	1.0	-34.87	282.24	0.04	-34.83
CC1=NSC(C(=O)N(C(C)(C)C)S(N)(=O)=O)=C1N	REAL250004969876	0	34	0.0	-10.04	267.39	-1.65	-11.69
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969877	0	42	1.0	-43.68	283.59	-0.14	-43.82
CN1N=NC(C[NH3+])=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969878	0	38	1.0	-46.22	298.97	-3.69	-49.91
CN1N=NC(CN)=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969878	1	37	0.0	-15.00	295.16	-4.07	-19.07
CC(C)(C)N(C(=O)C1C[NH2+]CCC1(C)C)S(N)(=O)=O	REAL250004969879	0	45	1.0	-39.89	307.16	0.76	-39.13
CC(C)(C)N(C(=O)C1=CN=CC(C[NH3+])=C1)S(N)(=O)=O	REAL250004969880	0	38	1.0	-52.73	292.99	-1.84	-54.57
CC(C)(C)N(C(=O)C(N)CC(F)(F)F)S(N)(=O)=O	REAL250004969881	0	34	0.0	-8.66	261.08	-1.73	-10.39
CC(C)(C)N(C(=O)C(C[NH3+])C1CCOC1)S(N)(=O)=O	REAL250004969882	0	43	1.0	-43.79	305.53	-2.09	-45.88
CC(C)(C)N(C(=O)CC[C@H]1CCCC[NH2+]1)S(N)(=O)=O	REAL250004969883	0	45	1.0	-42.24	321.53	1.76	-40.48
CC(C)(C)N(C(=O)C1(N)CCC(C)(C)C1)S(N)(=O)=O	REAL250004969884	0	44	0.0	-7.96	299.51	0.59	-7.37
CC(C)(C)N(C(=O)C1([NH3+])CCC(C)(C)C1)S(N)(=O)=O	REAL250004969884	1	45	1.0	-44.82	303.92	0.87	-43.95
CC(C)(C)N(C(=O)C12CC(C[NH3+])(C1)OC2)S(N)(=O)=O	REAL250004969885	0	41	1.0	-47.98	294.21	-2.12	-50.10
COC1CC(N)(C(=O)N(C(C)(C)C)S(N)(=O)=O)C1	REAL250004969886	0	39	0.0	-8.27	284.22	-2.42	-10.69
CC(C)(C)N(C(=O)[C@H]1CCCC[C@H]1C[NH3+])S(N)(=O)=O	REAL250004969887	0	45	1.0	-43.50	302.82	0.11	-43.39
CC(C)(C)N(C(=O)CC(C[NH3+])C1CCC1)S(N)(=O)=O	REAL250004969888	0	45	1.0	-46.14	320.64	0.67	-45.47
CC(C)(C)N(C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F)S(N)(=O)=O	REAL250004969889	0	39	1.0	-46.47	290.32	0.02	-46.45
CC(C)(C)N(C(=O)C1CC([NH3+])CCO1)S(N)(=O)=O	REAL250004969890	0	40	1.0	-43.59	281.26	-2.02	-45.61
CC(CC[NH3+])C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969891	0	38	1.0	-45.05	278.56	-1.44	-46.49
CC(C)(C)N(C(=O)C1C[NH2+]CC12CCC2)S(N)(=O)=O	REAL250004969892	0	43	1.0	-38.87	305.54	0.85	-38.02
CC(C)(C)N(C(=O)CC[C@H]1CCC[NH2+]1)S(N)(=O)=O	REAL250004969893	0	42	1.0	-39.82	306.83	0.97	-38.85
CCCC[C@@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969894	0	40	0.0	-7.10	293.88	-0.76	-7.86
CC(C)(C)N(C(=O)C1=CC=NC(N)=C1)S(N)(=O)=O	REAL250004969895	0	34	0.0	-12.42	264.88	-0.99	-13.41
CC(C)(C)N(C(=O)CCC1([NH3+])CCOC1)S(N)(=O)=O	REAL250004969896	0	43	1.0	-47.52	312.20	-2.12	-49.64
CC(C)(C)N(C(=O)CC[C@]1(C)CCC[NH2+]1)S(N)(=O)=O	REAL250004969897	0	45	1.0	-38.62	322.09	1.17	-37.45
C[NH2+]C1(C(=O)N(C(C)(C)C)S(N)(=O)=O)CC(OC)C1	REAL250004969898	0	43	1.0	-43.75	302.57	-0.38	-44.13
CC(C)(C)N(C(=O)[C@@]1(N)CC[C@H](O)C1)S(N)(=O)=O	REAL250004969899	0	39	0.0	-8.30	274.86	-3.33	-11.63
CC(C)(C)N(C(=O)C1CCC(C)(C)C[NH2+]1)S(N)(=O)=O	REAL250004969900	0	45	1.0	-34.55	308.33	1.30	-33.25
CC(C)(C)N(C(=O)C(N)C1(C)CC1)S(N)(=O)=O	REAL250004969901	0	38	0.0	-8.28	271.85	-1.45	-9.73
CC(C)(C)N(C(=O)C12COC(CN1)C2)S(N)(=O)=O	REAL250004969902	0	37	0.0	-7.85	265.47	-0.77	-8.62
CC(C)(C)N(C(=O)C12COC(C[NH2+]1)C2)S(N)(=O)=O	REAL250004969902	1	38	1.0	-42.55	265.14	-0.93	-43.48
CC(C)(C)N(C(=O)[C@H]1CC[C@@H]([NH3+])C1)S(N)(=O)=O	REAL250004969903	0	39	1.0	-47.73	276.49	-0.96	-48.69
CC(C)(C)N(C(=O)C(N)CN1C=NC=N1)S(N)(=O)=O	REAL250004969904	0	37	0.0	-13.84	286.68	-0.68	-14.52
CC(C)(C)N(C(=O)C1=CCC[NH2+]C1)S(N)(=O)=O	REAL250004969905	0	37	1.0	-49.94	270.22	-0.83	-50.77
C[C@@H](O)[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969906	0	35	0.0	-9.58	259.04	-5.58	-15.16
CC(C)(C)N(C(=O)C1CC2CC1CC2[NH3+])S(N)(=O)=O	REAL250004969907	0	43	1.0	-41.66	288.53	0.33	-41.33
C[C@@H](O)[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969908	0	35	0.0	-9.58	259.04	-5.58	-15.16
CC(C)(C)N(C(=O)[C@H]1CCC[NH2+]C1)S(N)(=O)=O	REAL250004969909	0	39	1.0	-41.85	273.67	-0.08	-41.93
CC(C)(C)N(C(=O)C1=C(C[NH3+])C=CS1)S(N)(=O)=O	REAL250004969910	0	36	1.0	-46.81	279.68	-0.86	-47.67
CC(C)(C)N(C(=O)CO[C@@H]1CC[NH2+]C1)S(N)(=O)=O	REAL250004969911	0	40	1.0	-44.44	300.49	-0.37	-44.81
CC(C)(C)N(C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1)S(N)(=O)=O	REAL250004969912	0	43	1.0	-46.05	310.49	1.29	-44.76
CC(C)(C)N(C(=O)C12CC(C[NH2+]1)CCC2)S(N)(=O)=O	REAL250004969913	0	43	1.0	-33.04	283.13	1.70	-31.34
COC1C[NH2+]CCC1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969914	0	43	1.0	-48.76	305.73	-0.75	-49.51
CC(C)(C)N(C(=O)C1=C(C[NH3+])OC=C1)S(N)(=O)=O	REAL250004969915	0	36	1.0	-43.51	279.51	-1.83	-45.34
CC(C)(C)N(C(=O)C1=C(CN)OC=C1)S(N)(=O)=O	REAL250004969915	1	35	0.0	-9.84	266.47	-2.45	-12.29
CC(C)(C)N(C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1)S(N)(=O)=O	REAL250004969916	0	43	1.0	-36.30	302.35	1.25	-35.05
CC1C[NH2+]CC(C(=O)N(C(C)(C)C)S(N)(=O)=O)C1	REAL250004969917	0	42	1.0	-39.76	300.75	0.58	-39.18
CC(C)(C)N(C(=O)C[C@H]1CC[C@@H]([NH3+])CC1)S(N)(=O)=O	REAL250004969918	0	45	1.0	-51.15	314.38	0.14	-51.01
CC(C)(C)N(C(=O)C[C@@H]1CC2(CC2)C[NH2+]1)S(N)(=O)=O	REAL250004969919	0	43	1.0	-37.70	316.23	1.57	-36.13
CC1=NC(N)=NC=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969920	0	36	0.0	-11.83	284.93	-0.26	-12.09
CC(C)(C)N(C(=O)C(N)C1CC(F)(F)C1)S(N)(=O)=O	REAL250004969921	0	38	0.0	-8.90	283.46	-0.74	-9.64
CO[C@H]1C[C@](N)(C(=O)N(C(C)(C)C)S(N)(=O)=O)C1	REAL250004969922	0	39	0.0	-8.74	287.48	-2.00	-10.74
CC(C)(C)N(C(=O)C(N)CC1CCOC1)S(N)(=O)=O	REAL250004969923	0	42	0.0	-8.26	306.65	-2.08	-10.34
C[C@H]1[NH2+]CCC[C@H]1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969924	0	42	1.0	-36.50	289.91	0.83	-35.67
CC(C)(C)N(C(=O)CC1([NH3+])CCSC1)S(N)(=O)=O	REAL250004969925	0	40	1.0	-48.83	298.06	-0.38	-49.21
C[C@H]1C[NH2+]C[C@@H](C(=O)N(C(C)(C)C)S(N)(=O)=O)C1	REAL250004969926	0	42	1.0	-46.24	293.46	0.56	-45.68
CC(C)(C)N(C(=O)CSCC[NH3+])S(N)(=O)=O	REAL250004969927	0	36	1.0	-49.89	286.49	-1.37	-51.26
CC(C)(C)N(C(=O)C[C@@H]([NH3+])C1CC1)S(N)(=O)=O	REAL250004969928	0	39	1.0	-39.02	284.71	-0.17	-39.19
CC(C)(C)N(C(=O)C[C@H]([NH3+])C1CC1)S(N)(=O)=O	REAL250004969929	0	39	1.0	-39.06	285.43	-0.21	-39.27
CC(C)(C)N(C(=O)C[C@@H]1C[C@H](F)C[NH2+]1)S(N)(=O)=O	REAL250004969930	0	39	1.0	-38.31	290.64	0.27	-38.04
C=C(F)C1(CC(=O)N(C(C)(C)C)S(N)(=O)=O)C[NH2+]C1	REAL250004969931	0	40	1.0	-47.33	296.03	0.05	-47.28
CC(C)(C)N(C(=O)CC1CC[NH2+]C1(C)C)S(N)(=O)=O	REAL250004969932	0	45	1.0	-40.29	318.70	0.99	-39.30
C[C@@H]1CC[C@H](C(=O)N(C(C)(C)C)S(N)(=O)=O)C[NH2+]1	REAL250004969933	0	42	1.0	-40.81	290.51	0.66	-40.15
CC(C)(C)N(C(=O)C1=C(C[NH3+])C=CO1)S(N)(=O)=O	REAL250004969934	0	36	1.0	-43.13	276.42	-0.86	-43.99
CC1CCC(C(=O)N(C(C)(C)C)S(N)(=O)=O)[NH2+]C1	REAL250004969935	0	42	1.0	-36.25	294.18	0.81	-35.44
CC([NH3+])C1=NOC=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969936	0	38	1.0	-42.23	295.12	-1.76	-43.99
CC(N)C1=NOC=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969936	1	37	0.0	-12.94	294.20	-2.08	-15.02
CC(C)C(C)(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969937	0	40	0.0	-7.97	272.73	-0.23	-8.20
CC(C)C(C)([NH3+])C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969937	1	41	1.0	-43.76	273.93	-0.23	-43.99
CC(C)(C)N(C(=O)C1CC2(CCC2)C[NH2+]1)S(N)(=O)=O	REAL250004969938	0	43	1.0	-39.69	309.47	1.09	-38.60
CC(C)(C)N(C(=O)C1(CF)CC[NH2+]C1)S(N)(=O)=O	REAL250004969939	0	39	1.0	-49.65	270.43	-0.33	-49.98
C[C@@H]1CC[C@H](C(=O)N(C(C)(C)C)S(N)(=O)=O)[NH2+]C1	REAL250004969940	0	42	1.0	-37.18	288.89	0.34	-36.84
CC(C)(C)N(C(=O)C1(N)CC(C(F)F)C1)S(N)(=O)=O	REAL250004969941	0	38	0.0	-8.84	289.60	-0.57	-9.41
CC(C)(C)N(C(=O)CCOCC[NH3+])S(N)(=O)=O	REAL250004969942	0	39	1.0	-44.21	296.88	-2.62	-46.83
CC(C)(C)N(C(=O)C1[NH2+]CCC12CC2)S(N)(=O)=O	REAL250004969943	0	40	1.0	-43.41	290.42	0.44	-42.97
CC(C)(C)N(C(=O)[C@H]1CC[C@H](C[NH3+])CC1)S(N)(=O)=O	REAL250004969944	0	45	1.0	-48.41	318.69	0.41	-48.00
CC(C)(C)N(C(=O)C1(N)CCCCCC1)S(N)(=O)=O	REAL250004969945	0	44	0.0	-6.28	287.68	0.56	-5.72
CC(C)(C)N(C(=O)C1([NH3+])CCCCCC1)S(N)(=O)=O	REAL250004969945	1	45	1.0	-45.00	276.81	0.48	-44.52
CC(C)(C)N(C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21)S(N)(=O)=O	REAL250004969946	0	43	1.0	-35.57	294.66	1.01	-34.56
CC(C)(C)N(C(=O)CN1C=C(N)C=N1)S(N)(=O)=O	REAL250004969947	0	35	0.0	-13.51	277.88	-1.92	-15.43
CC(C)(C)N(C(=O)CO[C@H]1CC[NH2+]C1)S(N)(=O)=O	REAL250004969948	0	40	1.0	-44.85	300.45	-0.34	-45.19
CC(C)(C)N(C(=O)C=CC(C)(C)[NH3+])S(N)(=O)=O	REAL250004969949	0	39	1.0	-47.57	293.68	-0.80	-48.37
CC(C)(C)N(C(=O)CC[C@H]1C[C@@H]([NH3+])C1)S(N)(=O)=O	REAL250004969950	0	42	1.0	-47.60	311.39	-0.03	-47.63
CC(C)(C)N(C(=O)C1CC(C[NH3+])C1)S(N)(=O)=O	REAL250004969951	0	39	1.0	-45.31	285.90	-0.80	-46.11
CC(C)(C)N(C(=O)C1(C[NH3+])CCC1)S(N)(=O)=O	REAL250004969952	0	39	1.0	-51.66	271.20	-1.14	-52.80
COC(=O)[C@H](N)CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969953	0	37	0.0	-9.43	290.87	-2.14	-11.57
CC(C)(C)N(C(=O)C1(C[NH3+])CC12CCC2)S(N)(=O)=O	REAL250004969954	0	43	1.0	-52.25	302.07	0.62	-51.63
C[C@@H]1CCC[C@H](C(=O)N(C(C)(C)C)S(N)(=O)=O)[NH2+]1	REAL250004969955	0	42	1.0	-33.23	294.35	0.96	-32.27
CC(C)(C)N(C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2)S(N)(=O)=O	REAL250004969956	0	43	1.0	-35.64	293.69	0.59	-35.05
CC(C)(C)N(C(=O)C12CC1CC[NH2+]CC2)S(N)(=O)=O	REAL250004969957	0	43	1.0	-41.42	300.76	1.33	-40.09
CC(C)(C)N(C(=O)C(N)C1CCCCO1)S(N)(=O)=O	REAL250004969958	0	42	0.0	-7.90	303.29	-1.97	-9.87
CC(C)(C)N(C(=O)C1CC2(C1)CCC[NH2+]2)S(N)(=O)=O	REAL250004969959	0	43	1.0	-44.00	302.17	0.83	-43.17
CCC([NH3+])CCC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969960	0	41	1.0	-46.80	299.89	-0.47	-47.27
CC(C)(C)N(C(=O)CCC1([NH3+])CC1)S(N)(=O)=O	REAL250004969961	0	39	1.0	-42.49	290.58	-0.57	-43.06
CC[NH2+]CCC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969962	0	38	1.0	-40.64	285.39	-0.10	-40.74
CC(C)(C)N(C(=O)C1(N)CCCC2CC21)S(N)(=O)=O	REAL250004969963	0	42	0.0	-7.67	292.81	0.65	-7.02
CC(C)(C)N(C(=O)C1([NH3+])CCCC2CC21)S(N)(=O)=O	REAL250004969963	1	43	1.0	-44.57	287.59	1.04	-43.53
CC(C)(C)N(C(=O)CC1=CC=C(C[NH3+])C=C1)S(N)(=O)=O	REAL250004969964	0	42	1.0	-50.11	323.42	0.89	-49.22
CC(C)(C)N(C(=O)[C@H]1CCC[C@@H]([NH3+])C1)S(N)(=O)=O	REAL250004969965	0	42	1.0	-44.72	299.92	-0.31	-45.03
CO[C@H](C)[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969966	0	38	0.0	-8.55	283.96	-3.19	-11.74
CC(C(=O)N(C(C)(C)C)S(N)(=O)=O)C1CC[NH2+]C1	REAL250004969967	0	42	1.0	-42.01	296.31	0.44	-41.57
CC(C)(C)N(C(=O)[C@@H]1CC(C)(C)C[NH2+]1)S(N)(=O)=O	REAL250004969968	0	42	1.0	-35.00	299.94	0.43	-34.57
CC(C)(C)N(C(=O)C1CC(C)(C)C[NH2+]1)S(N)(=O)=O	REAL250004969969	0	42	1.0	-39.59	301.78	0.54	-39.05
CC(C)(C)N(C(=O)C1(C[NH3+])CCCO1)S(N)(=O)=O	REAL250004969970	0	40	1.0	-38.63	280.72	-1.81	-40.44
CC(C)(C)N(C(=O)C1(N)CC=CC1)S(N)(=O)=O	REAL250004969971	0	36	0.0	-7.96	255.11	-1.36	-9.32
CC(C)(C)N(C(=O)C1([NH3+])CC=CC1)S(N)(=O)=O	REAL250004969971	1	37	1.0	-48.05	259.87	-0.47	-48.52
CC(C)(C)N(C(=O)C(F)CC[NH3+])S(N)(=O)=O	REAL250004969972	0	35	1.0	-51.26	268.29	-1.90	-53.16
CC(C)C(CC[NH3+])C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969973	0	44	1.0	-45.84	306.27	-0.27	-46.11
CC(C)(C)N(C(=O)C(C)(C)C1CCC[NH2+]1)S(N)(=O)=O	REAL250004969974	0	45	1.0	-43.08	293.66	0.97	-42.11
CC(C)(C)N(C(=O)C(N)C1CCCC1)S(N)(=O)=O	REAL250004969975	0	41	0.0	-7.52	295.45	-0.05	-7.57
CC(C)(C)N(C(=O)C(N)C1CC(C)(C)C1)S(N)(=O)=O	REAL250004969976	0	44	0.0	-7.14	321.63	0.66	-6.48
CC(C)(C)N(C(=O)C(C)(N)C(F)(F)F)S(N)(=O)=O	REAL250004969977	0	34	0.0	-9.39	251.51	-1.00	-10.39
CC(C)(C)N(C(=O)C1(CF)CC[NH2+]CC1)S(N)(=O)=O	REAL250004969978	0	42	1.0	-44.96	285.89	-0.13	-45.09
CN1C=C(N)C(C(=O)N(C(C)(C)C)S(N)(=O)=O)=N1	REAL250004969979	0	35	0.0	-12.31	272.02	-1.16	-13.47
CC(C)(C)N(C(=O)C1[NH2+]CCC12CCC2)S(N)(=O)=O	REAL250004969980	0	43	1.0	-43.43	299.68	0.85	-42.58
CC(C)(C)N(C(=O)[C@]1(C)CC[C@@H]([NH3+])C1)S(N)(=O)=O	REAL250004969981	0	42	1.0	-48.31	285.39	-0.98	-49.29
CC(C)OCCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969982	0	44	0.0	-6.81	324.96	-1.48	-8.29
CCOCCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969983	0	41	0.0	-6.89	304.68	-2.23	-9.12
CC(C)(C)N(C(=O)[C@H]1CC(C)(C)C[NH2+]1)S(N)(=O)=O	REAL250004969984	0	42	1.0	-37.94	301.51	0.52	-37.42
CC(C)(C)N(C(=O)[C@@H]1CO[C@H](C[NH3+])C1)S(N)(=O)=O	REAL250004969985	0	40	1.0	-45.77	293.79	-2.56	-48.33
C=CC[NH2+]CCC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969986	0	39	1.0	-41.33	298.19	0.48	-40.85
CC(C)(C)N(C(=O)C[C@H]1CCC[NH2+]C1)S(N)(=O)=O	REAL250004969987	0	42	1.0	-38.06	300.62	0.69	-37.37
CC(C)(C)CC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969988	0	43	0.0	-6.43	296.68	0.21	-6.22
CC(C)(C)N(C(=O)C1CNCC(F)(F)C1)S(N)(=O)=O	REAL250004969989	0	38	0.0	-11.17	283.66	-1.30	-12.47
CC(C)(C)N(C(=O)C1CC(F)(F)CC[NH2+]1)S(N)(=O)=O	REAL250004969990	0	39	1.0	-43.91	284.70	0.32	-43.59
CC(C)(C)N(C(=O)C1CC(F)(F)CCN1)S(N)(=O)=O	REAL250004969990	1	38	0.0	-8.47	280.57	-0.86	-9.33
CC(C)(C)N(C(=O)[C@@H]1CCC[C@H]([NH3+])C1)S(N)(=O)=O	REAL250004969991	0	42	1.0	-46.37	294.51	-0.42	-46.79
CO[C@@]1(C[NH3+])C[C@@H](C(=O)N(C(C)(C)C)S(N)(=O)=O)C1	REAL250004969992	0	43	1.0	-48.81	309.63	-0.97	-49.78
CN1N=CC=C1C(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969993	0	38	0.0	-12.18	293.11	-2.39	-14.57
CC(C)(C)N(C(=O)C(F)C1CC[NH2+]CC1)S(N)(=O)=O	REAL250004969994	0	42	1.0	-45.94	305.04	0.67	-45.27
CC(C)(C)N(C(=O)C1CCCC([NH3+])CC1)S(N)(=O)=O	REAL250004969995	0	45	1.0	-52.59	307.17	0.20	-52.39
CC(C)CC(ON)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004969996	0	41	0.0	-9.11	298.59	0.34	-8.77
CC(C)(C)N(C(=O)C1=CC(C[NH3+])=CC=N1)S(N)(=O)=O	REAL250004969997	0	38	1.0	-57.60	292.03	0.03	-57.57
CC(C)(C)N(C(=O)C1=NOC(CN)=C1)S(N)(=O)=O	REAL250004969998	0	34	0.0	-9.70	269.80	-1.84	-11.54
CC(C)(C)N(C(=O)C1=NOC(C[NH3+])=C1)S(N)(=O)=O	REAL250004969998	1	35	1.0	-56.78	275.52	-1.71	-58.49
CC(C)(C)N(C(=O)[C@H]1CC[C@H]1C[NH3+])S(N)(=O)=O	REAL250004969999	0	39	1.0	-45.77	281.64	-1.18	-46.95
CC(C)(C)N(C(=O)C1(C[NH3+])CC(C)(C)C1)S(N)(=O)=O	REAL250004970000	0	45	1.0	-52.45	305.56	0.16	-52.29
CC(C)(C)N(C(=O)C1(C2CC2)CC[NH2+]C1)S(N)(=O)=O	REAL250004970001	0	43	1.0	-45.34	288.78	1.55	-43.79
CC(C)(C)N(C(=O)CC1CC([NH3+])CCO1)S(N)(=O)=O	REAL250004970002	0	43	1.0	-47.12	309.84	-0.97	-48.09
CC(C)(C)N(C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+])S(N)(=O)=O	REAL250004970003	0	43	1.0	-37.12	290.74	0.48	-36.64
CC(C)(C)N(C(=O)C1[NH2+]CCC1C1CC1)S(N)(=O)=O	REAL250004970004	0	43	1.0	-39.16	306.46	1.86	-37.30
CSC(C)C(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970005	0	38	0.0	-9.50	286.16	-1.39	-10.89
CC(C)(C)N(C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2)S(N)(=O)=O	REAL250004970006	0	37	1.0	-51.76	277.24	-0.94	-52.70
CC(C)(C)N(C(=O)C1(C#N)CCCNC1)S(N)(=O)=O	REAL250004970007	0	39	0.0	-11.96	282.56	-1.81	-13.77
CC(C)(C)N(C(=O)C1(C#N)CCC[NH2+]C1)S(N)(=O)=O	REAL250004970007	1	40	1.0	-43.53	285.90	-1.39	-44.92
CC(C)(C)N(C(=O)CCCON)S(N)(=O)=O	REAL250004970008	0	35	0.0	-10.39	273.20	-1.97	-12.36
COC1C[NH2+]CC(C(=O)N(C(C)(C)C)S(N)(=O)=O)C1	REAL250004970009	0	43	1.0	-47.35	300.54	-1.17	-48.52
CC(C)(C)N(C(=O)CC1COC(C[NH3+])C1)S(N)(=O)=O	REAL250004970010	0	43	1.0	-47.13	316.51	-1.87	-49.00
CC(C)C[C@H]([NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970011	0	44	1.0	-43.44	316.19	0.14	-43.30
C[C@@H]1C[NH2+]C[C@@H](C(=O)N(C(C)(C)C)S(N)(=O)=O)O1	REAL250004970012	0	40	1.0	-37.21	282.06	-0.70	-37.91
C[C@@H]1CNC[C@@H](C(=O)N(C(C)(C)C)S(N)(=O)=O)O1	REAL250004970012	1	39	0.0	-8.45	279.01	-2.17	-10.62
CC(C)(C)N(C(=O)C1=NNC(C[NH3+])=C1)S(N)(=O)=O	REAL250004970013	0	36	1.0	-57.85	279.52	-2.80	-60.65
CC(C)(C)N(C(=O)CC1CCCC[NH2+]1)S(N)(=O)=O	REAL250004970014	0	42	1.0	-34.00	301.07	1.02	-32.98
CC(C)(C)N(C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1)S(N)(=O)=O	REAL250004970015	0	43	1.0	-46.94	299.39	0.86	-46.08
COC[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970016	0	35	0.0	-9.09	263.82	-4.03	-13.12
CC(C)[C@H]([NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970017	0	41	1.0	-42.54	294.56	-0.64	-43.18
CC(C)[C@@H]([NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970018	0	41	1.0	-38.09	291.68	-0.52	-38.61
CC(C)(C)N(C(=O)C[C@H]1CCCC[NH2+]1)S(N)(=O)=O	REAL250004970019	0	42	1.0	-33.99	300.99	1.02	-32.97
CC(C)(C)N(C(=O)C12CC(C)(C1)C[NH2+]2)S(N)(=O)=O	REAL250004970020	0	40	1.0	-36.68	281.13	1.06	-35.62
CC(C)(C)N(C(=O)C(N)C1=CC=NS1)S(N)(=O)=O	REAL250004970021	0	34	0.0	-7.63	270.98	-2.30	-9.93
CC(C)C[C@@H]([NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970022	0	44	1.0	-39.63	314.72	0.22	-39.41
CC(C)(C)N(C(=O)C[C@@H]1CCC[NH2+]C1)S(N)(=O)=O	REAL250004970023	0	42	1.0	-40.73	301.03	0.71	-40.02
CC(C)(C)N(C(=O)C(C)(C)ON)S(N)(=O)=O	REAL250004970024	0	35	0.0	-7.72	257.21	-0.97	-8.69
CC(C)(C)N(C(=O)[C@@]12C[C@]1(C)C[NH2+]C2)S(N)(=O)=O	REAL250004970025	0	40	1.0	-45.30	288.76	0.48	-44.82
CC(C)(C)N(C(=O)C(C)(C)C1=CC[NH2+]C1)S(N)(=O)=O	REAL250004970026	0	43	1.0	-47.24	299.93	0.75	-46.49
CCC1(C(=O)N(C(C)(C)C)S(N)(=O)=O)CCC[NH2+]C1	REAL250004970027	0	45	1.0	-41.54	296.26	0.47	-41.07
CC(C)(C)N(C(=O)C1(C2CCC[NH2+]2)CC1)S(N)(=O)=O	REAL250004970028	0	43	1.0	-31.68	298.56	2.32	-29.36
CC(C)(C)N(C(=O)[C@H]1CCOC[C@H]1[NH3+])S(N)(=O)=O	REAL250004970029	0	40	1.0	-47.23	280.24	-2.61	-49.84
CC[C@@H]([NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970030	0	38	1.0	-38.68	277.54	-1.12	-39.80
CC[C@H]([NH3+])CC(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970031	0	38	1.0	-41.74	277.54	-1.13	-42.87
CC(C)(C)N(C(=O)[C@@H]1CCC[C@H]1[NH3+])S(N)(=O)=O	REAL250004970032	0	39	1.0	-50.42	282.72	-1.04	-51.46
CC(C)(C)N(C(=O)C(C)(C)C1CC[NH2+]C1)S(N)(=O)=O	REAL250004970033	0	45	1.0	-43.21	299.47	0.56	-42.65
CC(C)(C)N(C(=O)C(N)C1CC=CCC1)S(N)(=O)=O	REAL250004970034	0	42	0.0	-6.33	298.20	0.20	-6.13
CC(C)(C)N(C(=O)C1(N)CCSCC1)S(N)(=O)=O	REAL250004970035	0	39	0.0	-6.61	270.46	-0.56	-7.17
CC(C)(C)N(C(=O)C1([NH3+])CCSCC1)S(N)(=O)=O	REAL250004970035	1	40	1.0	-51.03	273.92	-0.24	-51.27
CC(C)(C)N(C(=O)C12CC([NH3+])(C1)CO2)S(N)(=O)=O	REAL250004970036	0	38	1.0	-48.74	279.00	-1.72	-50.46
CCSC[C@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970037	0	38	0.0	-8.65	295.14	-1.04	-9.69
CC(C)(C)N(C(=O)C1=CC=CC(N)=C1F)S(N)(=O)=O	REAL250004970038	0	35	0.0	-13.43	281.40	-0.13	-13.56
CC(C)(C)N(C(=O)C1CC2(C1)CC[NH2+]C2)S(N)(=O)=O	REAL250004970039	0	43	1.0	-45.25	299.49	1.00	-44.25
CC(C)(C)N(C(=O)C1=CN=C(CN)S1)S(N)(=O)=O	REAL250004970040	0	34	0.0	-12.80	275.68	-2.90	-15.70
CC(C)(C)N(C(=O)C1=CN=C(C[NH3+])S1)S(N)(=O)=O	REAL250004970040	1	35	1.0	-54.55	276.20	-2.54	-57.09
CN1N=C(C[NH3+])C=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970041	0	39	1.0	-52.31	291.32	-2.46	-54.77
CN1N=C(CN)C=C1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970041	1	38	0.0	-12.72	289.07	-2.60	-15.32
CC(C)(C)CC(C[NH3+])C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970042	0	47	1.0	-45.75	320.49	0.24	-45.51
CCOCC(N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970043	0	38	0.0	-9.39	285.67	-3.18	-12.57
CC(C)(C)N(C(=O)[C@@H](N)CC1=CNC=N1)S(N)(=O)=O	REAL250004970044	0	38	0.0	-11.52	293.40	-1.85	-13.37
CC(C)(C)N(C(=O)[C@@H](N)CC1=CN=CN1)S(N)(=O)=O	REAL250004970044	1	38	0.0	-12.26	289.41	-1.85	-14.11
CCC[C@@H](N)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970045	0	37	0.0	-7.92	271.28	-1.56	-9.48
CC(C)(C)N(C(=O)CC1(C)CC[NH2+]C1)S(N)(=O)=O	REAL250004970046	0	42	1.0	-38.54	297.40	0.44	-38.10
CC(C[NH3+])C(F)C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970047	0	38	1.0	-51.03	279.76	-1.22	-52.25
CC(C)(C)N(C(=O)C1=NOC(CC[NH3+])=C1)S(N)(=O)=O	REAL250004970048	0	38	1.0	-56.91	295.73	-0.77	-57.68
CC(C)(C)N(C(=O)[C@H]1[C@@H]([NH3+])C1(C)C)S(N)(=O)=O	REAL250004970049	0	39	1.0	-38.09	282.69	-0.64	-38.73
CC(C)(C)N(C(=O)[C@H]1CC=C[C@H]([NH3+])C1)S(N)(=O)=O	REAL250004970050	0	40	1.0	-41.68	284.82	-0.49	-42.17
CC(C)(C)N(C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21)S(N)(=O)=O	REAL250004970051	0	40	1.0	-44.17	286.93	0.39	-43.78
CC(C)(C)N(C(=O)C1COC(C[NH3+])C1)S(N)(=O)=O	REAL250004970052	0	40	1.0	-45.82	291.12	-2.55	-48.37
CC(C)(C)N(C(=O)C1(C)CC([NH3+])CCO1)S(N)(=O)=O	REAL250004970053	0	43	1.0	-49.98	292.81	-0.57	-50.55
CC(C)(C)N(C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1)S(N)(=O)=O	REAL250004970054	0	43	1.0	-46.12	300.26	0.29	-45.83
CC(C)(C)N(C(=O)C1=CC[NH2+]CCC1)S(N)(=O)=O	REAL250004970055	0	40	1.0	-44.58	291.63	0.34	-44.24
CC(C)(C)N(C(=O)C1CC[NH2+]C12CCC2)S(N)(=O)=O	REAL250004970056	0	43	1.0	-39.98	298.32	1.03	-38.95
CC(C)(C)N(C(=O)C1(C)CC([NH3+])C1)S(N)(=O)=O	REAL250004970057	0	39	1.0	-50.87	275.35	-1.02	-51.89
CC(C)(C)N(C(=O)[C@H]1CC12CC([NH3+])C2)S(N)(=O)=O	REAL250004970058	0	40	1.0	-47.24	298.85	-0.21	-47.45
CC(C)(C)N(C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21)S(N)(=O)=O	REAL250004970059	0	41	1.0	-37.46	288.14	-1.40	-38.86
CC(C)(C)N(C(=O)C1C[NH2+]CC(C)(C)O1)S(N)(=O)=O	REAL250004970060	0	43	1.0	-46.44	303.01	-0.05	-46.49
CC(C)(C)N(C(=O)C1=COC2=C1CNC2)S(N)(=O)=O	REAL250004970061	0	36	0.0	-13.23	281.66	-1.90	-15.13
CC(C)(C)N(C(=O)C1=COC2=C1C[NH2+]C2)S(N)(=O)=O	REAL250004970061	1	37	1.0	-49.65	284.87	-0.52	-50.17
CC(C)(C)N(C(=O)C1C2CCCC([NH3+])C21)S(N)(=O)=O	REAL250004970062	0	43	1.0	-49.09	308.77	0.30	-48.79
CC(C)(C)N(C(=O)C1CC[NH2+]C1(C)C)S(N)(=O)=O	REAL250004970063	0	42	1.0	-37.94	291.66	0.49	-37.45
CC(C)(C)N(C(=O)C1C[NH2+]C(C)(C)CO1)S(N)(=O)=O	REAL250004970064	0	43	1.0	-42.58	302.01	-0.08	-42.66
CC(C)(C)N(C(=O)C1CNC(C)(C)CO1)S(N)(=O)=O	REAL250004970064	1	42	0.0	-10.43	299.32	-1.29	-11.72
CC(C)(C)N(C(=O)C1(CC[NH3+])CCC1)S(N)(=O)=O	REAL250004970065	0	42	1.0	-56.83	288.44	-0.33	-57.16
CC(C)(C)N(C(=O)C1(C[NH3+])CC=CC1)S(N)(=O)=O	REAL250004970066	0	40	1.0	-41.58	279.92	-0.81	-42.39
CC(C)(C)N(C(=O)C1CC2CC1C[NH2+]C2)S(N)(=O)=O	REAL250004970067	0	43	1.0	-42.03	293.55	1.20	-40.83
CC(C)(C)N(C(=O)C1CC[NH2+]C12CC2)S(N)(=O)=O	REAL250004970068	0	40	1.0	-38.76	290.68	0.48	-38.28
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970069	0	45	1.0	-46.39	312.53	0.97	-45.42
CC(C)(C)N(C(=O)[C@H]1C[C@](F)(C[NH3+])C1)S(N)(=O)=O	REAL250004970070	0	39	1.0	-50.68	291.42	-0.84	-51.52
CC(C)(C)N(C(=O)[C@H]1C[C@@](F)(C[NH3+])C1)S(N)(=O)=O	REAL250004970071	0	39	1.0	-46.33	291.73	-0.72	-47.05
CC(C)(C)N(C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2)S(N)(=O)=O	REAL250004970072	0	37	1.0	-50.54	275.64	-0.87	-51.41
CC(C)(C)N(C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2)S(N)(=O)=O	REAL250004970073	0	43	1.0	-42.62	291.32	-0.41	-43.03
CC(C)(C)N(C(=O)C(N)C1CCCOC1)S(N)(=O)=O	REAL250004970074	0	42	0.0	-7.73	297.22	-2.26	-9.99
CC(C)(C)N(C(=O)C1C=CC[NH2+]C1)S(N)(=O)=O	REAL250004970075	0	37	1.0	-42.39	266.83	-0.17	-42.56
CC(C)(C)N(C(=O)C1(N)CC(F)(F)C1)S(N)(=O)=O	REAL250004970076	0	35	0.0	-8.53	264.56	-1.10	-9.63
C[C@@H]1OCCN[C@H]1C(=O)N(C(C)(C)C)S(N)(=O)=O	REAL250004970077	0	39	0.0	-8.19	284.80	-1.61	-9.80
CC(C)(C)N(C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2)S(N)(=O)=O	REAL250004970078	0	40	1.0	-33.93	280.61	0.49	-33.44
COC1CC[NH2+]C(C(=O)N(C(C)(C)C)S(N)(=O)=O)C1	REAL250004970079	0	43	1.0	-37.55	311.63	-0.93	-38.48
CCO[C@H]1C[NH2+][C@H](C(=O)N(C(C)(C)C)S(N)(=O)=O)C1	REAL250004970080	0	43	1.0	-37.11	315.37	-0.70	-37.81
CC(C)(C)N(C(=O)C(N)C1CC2CC2C1)S(N)(=O)=O	REAL250004970081	0	42	0.0	-7.42	300.35	0.36	-7.06
CC(C)(C)N(C(=O)C1=CN(CC[NH3+])N=C1)S(N)(=O)=O	REAL250004970082	0	39	1.0	-60.05	301.84	-2.09	-62.14
CC1CC(C(=O)N(C(C)(C)C)S(N)(=O)=O)C[NH2+]1	REAL250004970083	0	39	1.0	-42.40	277.40	0.04	-42.36
CCCCCCCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004970084	0	47	0.0	-67.34	371.93	2.50	-64.84
CCCCCCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004970085	0	45	0.0	-47.80	366.38	2.37	-45.43
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004970086	0	47	0.0	-40.35	366.94	2.55	-37.80
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004970087	0	45	0.0	-56.30	363.15	2.47	-53.83
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004970088	0	45	0.0	-40.95	359.62	3.32	-37.63
CCCCCCCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004970089	0	44	0.0	-65.34	358.26	1.89	-63.45
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)N	REAL250004970090	0	40	-1.0	-47.61	332.72	0.82	-46.79
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004970090	1	41	0.0	-45.42	336.32	1.07	-44.35
CCCCCCCCS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004970091	0	46	-1.0	-44.66	369.76	2.52	-42.14
CCCCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004970091	1	47	0.0	-44.02	370.88	2.83	-41.19
CCCCCCCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004970092	0	47	0.0	-70.97	379.76	2.68	-68.29
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC	REAL250004970093	0	43	-1.0	-44.64	353.64	1.57	-43.07
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250004970093	1	44	0.0	-43.81	354.77	1.88	-41.93
CCCCCCCCS(=O)(=O)[N-]C(=O)CON	REAL250004970094	0	38	-1.0	-49.56	325.54	1.38	-48.18
CCCCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250004970095	0	41	0.0	-42.39	336.95	2.42	-39.97
CCCCCCCCS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004970096	0	41	-1.0	-48.27	342.26	1.67	-46.60
CCCCCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250004970097	0	44	0.0	-54.81	358.50	2.97	-51.84
CCCCCCCCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004970098	0	44	0.0	-41.94	353.91	1.92	-40.02
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004970099	0	45	0.0	-54.22	359.01	3.10	-51.12
CCCCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004970100	0	47	0.0	-38.92	375.80	3.78	-35.14
CCCCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004970101	0	45	0.0	-38.87	368.61	3.98	-34.89
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004970102	0	40	-1.0	-47.74	333.01	0.75	-46.99
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004970102	1	41	0.0	-45.45	336.32	1.07	-44.38
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250004970103	0	44	0.0	-41.37	353.83	2.95	-38.42
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004970104	0	46	-1.0	-47.98	367.79	2.50	-45.48
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004970104	1	47	0.0	-44.00	370.89	2.82	-41.18
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004970105	0	45	0.0	-41.14	358.95	3.32	-37.82
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004970106	0	40	-1.0	-47.72	333.01	0.75	-46.97
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004970106	1	41	0.0	-45.44	336.32	1.07	-44.37
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004970107	0	46	-1.0	-48.71	366.53	2.16	-46.55
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004970107	1	47	0.0	-44.02	370.89	2.82	-41.20
CCCCCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC	REAL250004970108	0	44	0.0	-40.83	358.63	3.27	-37.56
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004970109	0	45	0.0	-65.38	363.07	2.30	-63.08
CCCCCCCCS(=O)(=O)[N-]C(=O)C(N)CCC	REAL250004970110	0	46	-1.0	-48.04	373.18	2.32	-45.72
CCCCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC	REAL250004970110	1	47	0.0	-44.15	376.27	2.64	-41.51
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250004970111	0	44	0.0	-41.34	353.83	2.94	-38.40
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004970112	0	44	0.0	-60.66	354.16	1.78	-58.88
CCCCCCCCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004970113	0	44	0.0	-41.94	353.91	1.92	-40.02
CCCCCCCCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004970114	0	44	0.0	-41.94	353.91	1.92	-40.02
CCCCCCCCS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004970115	0	44	-1.0	-46.86	358.54	2.14	-44.72
CCCCCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004970115	1	45	0.0	-50.88	360.49	2.42	-48.46
CCCCCCCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004970116	0	45	0.0	-61.69	370.56	1.45	-60.24
CCCCCCCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004970117	0	47	0.0	-64.22	376.23	2.62	-61.60
CCCCCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004970118	0	47	0.0	-58.86	368.82	2.18	-56.68
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC	REAL250004970119	0	43	-1.0	-44.63	353.64	1.57	-43.06
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250004970119	1	44	0.0	-43.83	354.77	1.88	-41.95
CCCCCCCCS(=O)(=O)[N-]C(=O)C(N)COC	REAL250004970120	0	44	-1.0	-45.98	366.09	-0.13	-46.11
CCCCCCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004970121	0	45	0.0	-54.20	361.51	2.82	-51.38
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004970122	0	45	0.0	-62.93	369.08	1.17	-61.76
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004970123	0	43	0.0	-42.81	364.38	3.76	-39.05
C#CCNCC(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004970123	1	42	-1.0	-48.16	361.39	2.39	-45.77
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]CC	REAL250004970124	0	47	0.0	-39.58	375.51	3.79	-35.79
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004970125	0	47	0.0	-55.59	375.90	3.65	-51.94
CCCCCCCCS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250004970126	0	47	0.0	-41.07	372.64	3.62	-37.45
CCCCCCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004970127	0	45	0.0	-65.34	363.13	2.30	-63.04
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004970128	0	47	0.0	-61.81	370.44	2.40	-59.41
CCCCCCCCS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004970129	0	44	-1.0	-45.20	360.74	2.51	-42.69
CCCCCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004970129	1	45	0.0	-44.12	365.47	2.77	-41.35
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004970130	0	47	0.0	-67.06	375.43	2.40	-64.66
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250004970131	0	44	0.0	-41.35	353.83	2.94	-38.41
CCCCCCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250004970132	0	45	0.0	-49.04	366.74	3.43	-45.61
CCCCCCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004970133	0	43	0.0	-65.81	353.96	3.03	-62.78
C=CCC(N)C(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004970134	0	44	-1.0	-47.66	365.95	2.07	-45.59
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCCCCC	REAL250004970134	1	45	0.0	-41.54	369.08	2.40	-39.14
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004970135	0	44	-1.0	-50.69	358.94	-1.44	-52.13
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004970136	0	44	-1.0	-50.69	358.94	-1.44	-52.13
CCCCCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC	REAL250004970137	0	47	0.0	-52.42	380.18	3.82	-48.60
CCCCCCCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004970138	0	44	0.0	-65.99	364.73	1.93	-64.06
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004970139	0	41	-1.0	-50.98	345.74	2.09	-48.89
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004970140	0	41	-1.0	-49.51	346.45	2.09	-47.42
CCCCCCCCS(=O)(=O)[N-]C(=O)CCCON	REAL250004970141	0	44	-1.0	-49.19	367.99	1.93	-47.26
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250004970142	0	44	-1.0	-45.99	366.10	-0.13	-46.12
CCCCCCCCS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004970143	0	44	-1.0	-51.49	361.91	2.83	-48.66
CCCCCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004970144	0	47	0.0	-40.98	372.36	2.72	-38.26
CCCCCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004970145	0	47	0.0	-40.99	372.36	2.72	-38.27
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004970146	0	40	-1.0	-41.50	339.49	0.89	-40.61
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H](N)CCC	REAL250004970147	0	46	-1.0	-44.69	375.13	2.35	-42.34
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC	REAL250004970147	1	47	0.0	-44.15	376.27	2.65	-41.50
CCCCCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004970148	0	42	0.0	-62.56	347.11	1.85	-60.71
CCC[C@@H]([NH3+])CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970149	0	41	1.0	-37.99	293.76	2.69	-35.30
O=C(C[C@H]1CCC[NH2+]1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970150	0	39	1.0	-33.22	279.44	3.36	-29.86
CCC[C@H]([NH3+])CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970151	0	41	1.0	-40.55	293.76	2.69	-37.86
[NH3+]C1CC2CC(C(=O)N3[C@H]4CC[C@H](C4)CS3(=O)=O)CC12	REAL250004970152	0	43	1.0	-63.88	307.04	3.84	-60.04
O=C(C[C@@H]1CCCC[NH2+]1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970153	0	42	1.0	-34.94	295.79	4.06	-30.88
[NH3+][C@@H]1C[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)[C@H]2C[C@H]21	REAL250004970154	0	40	1.0	-46.97	287.67	2.74	-44.23
C=CCCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970155	0	38	0.0	-19.74	285.76	2.70	-17.04
CCCC[C@@H]([NH3+])CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970156	0	44	1.0	-38.46	315.36	3.47	-34.99
CCCC[C@H]([NH3+])CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970157	0	44	1.0	-41.01	315.25	3.47	-37.54
O=C(CCC1CCC[NH2+]1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970158	0	42	1.0	-38.78	302.03	4.06	-34.72
CC1[NH2+]CCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970159	0	39	1.0	-40.15	269.90	2.91	-37.24
O=C(C1=CCC[NH2+]CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970160	0	40	1.0	-71.85	278.07	4.00	-67.85
CC(C[NH3+])CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970161	0	38	1.0	-47.08	271.93	1.69	-45.39
CCC(CC)(C[NH3+])C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970162	0	44	1.0	-56.96	292.88	2.68	-54.28
CC1(C)C[NH2+]CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970163	0	42	1.0	-40.36	286.12	3.32	-37.04
N#CCCCCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970164	0	41	0.0	-27.29	315.30	3.43	-23.86
[NH3+]C1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004970165	0	36	1.0	-38.75	266.96	1.48	-37.27
CC([NH3+])C(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970166	0	38	1.0	-36.63	260.63	1.78	-34.85
[NH3+]C1CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970167	0	37	1.0	-52.04	273.60	1.92	-50.12
CC1(C)C[NH2+]C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970168	0	39	1.0	-36.91	271.96	2.54	-34.37
N#CCCCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970169	0	38	0.0	-25.10	295.79	2.68	-22.42
CC1(C)C([NH3+])CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970170	0	42	1.0	-47.75	286.72	2.68	-45.07
O=C(C1CC12CCC[NH2+]C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970171	0	43	1.0	-35.76	302.13	4.42	-31.34
CCC1(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCC[NH2+]1	REAL250004970172	0	42	1.0	-34.35	283.41	3.61	-30.74
C[NH2+]C1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970173	0	39	1.0	-42.86	281.41	3.26	-39.60
[NH3+]CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CO1	REAL250004970174	0	36	1.0	-50.09	278.04	1.23	-48.86
NCC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CO1	REAL250004970174	1	35	0.0	-22.25	272.69	1.63	-20.62
COC(C[NH3+])CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970175	0	39	1.0	-47.09	283.75	1.16	-45.93
[NH3+]CC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004970176	0	39	1.0	-41.61	284.97	2.28	-39.33
[NH3+]CC12CC(C(=O)N3[C@H]4CC[C@H](C4)CS3(=O)=O)(C1)C2	REAL250004970177	0	40	1.0	-75.02	292.12	3.37	-71.65
O=C(C#CC1CC[NH2+]CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970178	0	41	1.0	-51.54	307.41	4.35	-47.19
CCC1[NH2+]CCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970179	0	42	1.0	-39.13	291.26	3.56	-35.57
[NH3+]C1CC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970180	0	39	1.0	-46.22	284.22	2.24	-43.98
O=C(C(F)C1CC[NH2+]C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970181	0	39	1.0	-54.95	283.80	3.75	-51.20
CC(C)OC[C@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970182	0	41	0.0	-11.26	304.38	0.75	-10.51
[NH3+][C@@H]1CCC[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970183	0	42	1.0	-49.34	295.23	2.68	-46.66
[NH3+][C@@H]1CCC[C@@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970184	0	42	1.0	-50.93	289.51	2.97	-47.96
[NH3+][C@@H]1CCC[C@H]1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970185	0	42	1.0	-48.58	300.51	2.69	-45.89
C[C@@H]1C[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC[NH2+]1	REAL250004970186	0	42	1.0	-59.12	299.56	4.48	-54.64
[NH3+]C[C@@H]1C[C@@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970187	0	36	1.0	-51.33	264.41	2.33	-49.00
O=C(C1CC2C=CC1[NH2+]C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970188	0	41	1.0	-62.59	290.14	4.49	-58.10
O=C(C1[NH2+]CC12CCCC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970189	0	43	1.0	-52.56	298.26	4.13	-48.43
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970190	0	40	1.0	-65.15	281.91	1.65	-63.50
O=C(C=CC1CCC[NH2+]C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970191	0	43	1.0	-59.64	313.57	5.20	-54.44
C=C(Cl)CC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970192	0	35	0.0	-21.36	280.10	2.47	-18.89
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)OC(C[NH3+])=C1	REAL250004970193	0	39	1.0	-70.16	294.75	2.87	-67.29
CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)OC(CN)=C1	REAL250004970193	1	38	0.0	-18.24	291.79	2.49	-15.75
CN1N=CC(C[NH3+])=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970194	0	39	1.0	-43.18	299.87	0.97	-42.21
O=C(CC[NH2+]CC1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970195	0	42	1.0	-40.79	311.74	4.54	-36.25
O=C(CCC12CC(C1)C[NH2+]2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970196	0	43	1.0	-38.62	309.18	4.35	-34.27
NCC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=CO1	REAL250004970197	0	34	0.0	-16.95	264.14	-0.67	-17.62
[NH3+]CC1=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=CO1	REAL250004970197	1	35	1.0	-50.24	267.92	-0.33	-50.57
[NH3+]C[C@@H]1[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1(F)F	REAL250004970198	0	36	1.0	-48.75	274.63	1.74	-47.01
O=C(N1[C@H]2CC[C@H](C2)CS1(=O)=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004970199	0	43	1.0	-54.12	291.08	4.14	-49.98
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970200	0	43	1.0	-62.51	316.84	5.02	-57.49
O=C([C@@H]1[C@H]2C[C@@H]1[NH2+]C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970201	0	37	1.0	-36.00	258.75	3.06	-32.94
C[C@@H]1C[NH2+]C[C@H]1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970202	0	42	1.0	-38.71	299.79	3.55	-35.16
O=C(C1[C@@H]2C[NH2+]CC[C@H]12)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970203	0	40	1.0	-45.31	271.79	3.77	-41.54
O=C([C@H]1C[C@H]2CC[C@@H]1[NH2+]2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970204	0	40	1.0	-40.84	274.29	3.24	-37.60
O=C(C1CC[NH2+]CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970205	0	39	1.0	-60.57	278.52	3.77	-56.80
NC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004970206	0	35	0.0	-12.45	270.05	2.85	-9.60
NC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1	REAL250004970207	0	35	0.0	-21.36	268.73	3.52	-17.84
[NH3+]CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1	REAL250004970208	0	39	1.0	-69.38	294.56	3.68	-65.70
O=C(C1CCC[NH2+]C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970209	0	39	1.0	-58.26	278.62	3.74	-54.52
[NH3+]CCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970210	0	38	1.0	-47.53	279.63	1.84	-45.69
NC(=O)CC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970211	0	35	0.0	-22.92	269.26	-2.51	-25.43
C[NH2+][C@@H](CC(C)C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970212	0	44	1.0	-33.84	297.33	4.22	-29.62
N[C@H](C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CC=C1	REAL250004970213	0	38	0.0	-11.66	283.21	3.20	-8.46
[NH3+]CCCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970214	0	44	1.0	-48.13	322.63	3.40	-44.73
CC(C)(C)[C@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970215	0	40	0.0	-8.67	275.73	2.22	-6.45
NC1(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCCC1	REAL250004970216	0	38	0.0	-9.40	261.48	2.29	-7.11
[NH3+]C1(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCCC1	REAL250004970216	1	39	1.0	-66.03	270.60	2.68	-63.35
[NH3+]CC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004970217	0	39	1.0	-52.76	295.79	3.00	-49.76
[NH3+]CCCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970218	0	41	1.0	-47.72	301.13	2.62	-45.10
CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1N	REAL250004970219	0	38	0.0	-21.81	284.04	4.21	-17.60
CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC=C1N	REAL250004970220	0	38	0.0	-22.39	284.53	4.23	-18.16
NC1=CC=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1	REAL250004970221	0	38	0.0	-12.48	292.33	3.78	-8.70
NC1=CC=CC(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004970222	0	38	0.0	-12.67	292.31	3.75	-8.92
O=C(CC1CC[NH2+]CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970223	0	42	1.0	-41.55	295.47	3.77	-37.78
CC(N)(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004970224	0	38	0.0	-18.65	273.06	2.83	-15.82
CC([NH3+])(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004970224	1	39	1.0	-63.48	270.74	3.08	-60.40
O=C(C1CC[NH2+]C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970225	0	36	1.0	-54.87	260.47	3.02	-51.85
O=C(C1CC12CC[NH2+]CC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970226	0	43	1.0	-40.47	302.15	4.35	-36.12
[NH3+]CC(=O)NCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970227	0	36	1.0	-50.49	274.13	-1.97	-52.46
NCC(=O)NCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970227	1	35	0.0	-15.40	270.75	-2.37	-17.77
O=C(CN1CC[NH2+]CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970228	0	41	1.0	-42.54	291.15	0.86	-41.68
O=C(C[NH2+]CC1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970229	0	39	1.0	-37.23	290.24	3.92	-33.31
[NH3+]C1CCC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004970230	0	42	1.0	-48.76	295.09	2.69	-46.07
O=C(CC[NH2+]C1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970231	0	39	1.0	-38.28	290.11	3.71	-34.57
O=C(CNC1=CC=CC=C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970232	0	38	0.0	-10.85	290.11	4.12	-6.73
CC(C)[NH2+]CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970233	0	38	1.0	-34.39	275.72	2.87	-31.52
CC(C)[NH2+]CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970234	0	41	1.0	-38.15	297.23	3.51	-34.64
O=C(C[NH2+]C1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970235	0	36	1.0	-34.53	268.50	3.06	-31.47
CSCC[C@@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970236	0	38	0.0	-20.36	293.63	2.46	-17.90
N[C@@H](C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CC=C1	REAL250004970237	0	38	0.0	-9.94	284.32	2.78	-7.16
O=C([C@H]1[C@@H]2C[NH2+]C[C@@H]21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970238	0	37	1.0	-63.40	273.07	3.85	-59.55
O=C(CC1CCC[NH2+]1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970239	0	39	1.0	-33.44	279.27	3.30	-30.14
O=C(C1C[NH2+]CCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970240	0	37	1.0	-42.41	264.03	1.82	-40.59
O=C(C1CNCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970240	1	36	0.0	-21.56	264.97	0.67	-20.89
[NH3+][C@H]1C[C@@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970241	0	36	1.0	-45.30	260.84	1.45	-43.85
COCCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970242	0	38	0.0	-19.98	285.17	0.43	-19.55
NC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1=CC=CC=C1	REAL250004970243	0	38	0.0	-11.67	283.21	3.20	-8.47
O=C(CC1CCC[NH2+]C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970244	0	42	1.0	-37.45	295.51	3.74	-33.71
NC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC=C1F	REAL250004970245	0	35	0.0	-11.23	275.43	2.91	-8.32
[NH3+][C@H]1CC[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004970246	0	42	1.0	-49.00	293.04	2.63	-46.37
[NH3+][C@H]1CC[C@@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004970247	0	42	1.0	-43.20	285.60	2.46	-40.74
CC(C)C([NH3+])CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970248	0	41	1.0	-37.32	289.01	2.42	-34.90
NC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004970249	0	34	0.0	-19.83	263.35	2.57	-17.26
NC1(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCC1	REAL250004970250	0	35	0.0	-18.10	254.37	1.86	-16.24
O=C(C1COCCN1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970251	0	36	0.0	-12.34	261.73	-0.43	-12.77
O=C(CC1COCC[NH2+]1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970252	0	40	1.0	-35.04	286.88	1.65	-33.39
O=C(CC1COCCN1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970252	1	39	0.0	-11.51	286.33	0.51	-11.00
NC1=NC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)S1	REAL250004970253	0	31	0.0	-21.31	254.45	1.82	-19.49
[NH3+]CCOCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970254	0	36	1.0	-45.51	270.56	0.75	-44.76
CC(C)([NH3+])CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970255	0	41	1.0	-43.86	292.29	2.03	-41.83
CC([NH3+])CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970256	0	38	1.0	-45.55	276.15	1.78	-43.77
CC(C)([NH3+])CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970257	0	38	1.0	-42.94	268.75	1.44	-41.50
NC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C(O)=C1	REAL250004970258	0	36	0.0	-24.25	279.43	1.09	-23.16
[NH3+]CC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004970259	0	36	1.0	-71.80	277.56	2.32	-69.48
NCC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004970259	1	35	0.0	-17.91	273.45	1.88	-16.03
O=C(N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1(F)CC[NH2+]C1	REAL250004970260	0	36	1.0	-51.45	262.07	2.89	-48.56
CN1CC[NH2+]CC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970261	0	41	1.0	-68.57	292.12	1.27	-67.30
[NH3+]C(CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004970262	0	39	1.0	-37.12	284.06	2.64	-34.48
COCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970263	0	35	0.0	-18.48	265.93	-0.31	-18.79
O=C(C1C[NH2+]CC12CC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970264	0	40	1.0	-44.30	283.90	3.57	-40.73
CC(C)(C[NH3+])CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970265	0	41	1.0	-46.33	283.14	2.28	-44.05
O=C(C1CC12CC[NH2+]C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970266	0	40	1.0	-42.71	288.66	3.62	-39.09
CO[C@@H](C[NH3+])C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970267	0	36	1.0	-73.31	262.49	0.68	-72.63
C#CCNCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970268	0	33	0.0	-11.99	261.29	1.48	-10.51
C#CC[NH2+]CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970268	1	34	1.0	-38.29	264.27	2.86	-35.43
O=C(N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1([NH2+]C2CC2)CCC1	REAL250004970269	0	43	1.0	-52.25	307.82	5.06	-47.19
[NH3+]CC1=NC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004970270	0	37	1.0	-60.48	284.73	0.83	-59.65
NCC1=NC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004970270	1	36	0.0	-12.81	282.58	-0.27	-13.08
CN1N=C(N)C=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970271	0	35	0.0	-13.09	265.91	1.50	-11.59
CN1N=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=C1N	REAL250004970272	0	35	0.0	-20.32	271.55	2.78	-17.54
CC1=CC=C(N)C=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970273	0	38	0.0	-12.88	288.66	3.45	-9.43
CCC(C)CC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970274	0	43	0.0	-17.15	310.34	3.35	-13.80
CC(C)C[NH2+]CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970275	0	41	1.0	-36.38	297.79	3.79	-32.59
C[NH2+]C1(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCC1	REAL250004970276	0	39	1.0	-37.82	268.92	3.35	-34.47
CC[NH2+]C(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970277	0	38	1.0	-34.20	269.47	2.81	-31.39
CCC[NH2+]C(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970278	0	41	1.0	-52.21	296.85	4.26	-47.95
CC([NH2+]C1CC1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970279	0	39	1.0	-33.53	280.01	3.57	-29.96
O=C(CC1C[NH2+]CCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970280	0	40	1.0	-45.45	289.91	2.37	-43.08
CC1[NH2+]CCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970281	0	42	1.0	-40.67	289.39	3.58	-37.09
[NH3+]CCN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=N1	REAL250004970282	0	38	1.0	-66.44	293.81	0.87	-65.57
O=C(C[C@H]1CC[NH2+]C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970283	0	39	1.0	-38.95	279.76	3.07	-35.88
O=C([C@@H]1C[NH2+]CCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970284	0	37	1.0	-69.03	268.15	2.03	-67.00
O=C([C@@H]1CNCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970284	1	36	0.0	-21.61	264.98	0.66	-20.95
NC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=N1	REAL250004970285	0	34	0.0	-18.99	263.68	3.52	-15.47
[NH3+]C1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCC1	REAL250004970286	0	39	1.0	-37.01	278.65	2.22	-34.79
NC(CC1CC1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970287	0	38	0.0	-9.47	280.54	2.37	-7.10
O=C(CCC1CC[NH2+]C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970288	0	42	1.0	-41.99	301.62	3.73	-38.26
NC1=CN=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004970289	0	33	0.0	-20.97	259.35	1.71	-19.26
C=CCCCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970290	0	41	0.0	-10.36	303.07	2.86	-7.50
O=C([C@H]1C[NH2+]CCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970291	0	37	1.0	-42.16	264.52	1.79	-40.37
O=C([C@H]1CNCCO1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970291	1	36	0.0	-12.91	260.69	0.42	-12.49
CC(C)(C)C([NH3+])CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970292	0	44	1.0	-39.42	302.31	2.92	-36.50
C[NH2+]CC(C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970293	0	38	1.0	-40.28	269.83	2.72	-37.56
NC1=CC=CC=C1CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970294	0	38	0.0	-12.76	288.92	3.86	-8.90
CCC([NH2+]C)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970295	0	38	1.0	-36.54	264.23	2.72	-33.82
[NH3+]C1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970296	0	36	1.0	-48.37	259.32	1.55	-46.82
CC1(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CCCC[NH2+]1	REAL250004970297	0	42	1.0	-39.08	277.02	3.58	-35.50
NC1=CC=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=C1	REAL250004970298	0	34	0.0	-20.50	264.35	2.70	-17.80
O=C(C1CCC[NH2+]CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970299	0	42	1.0	-42.40	285.52	3.73	-38.67
O=C(C1CCCC[NH2+]C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970300	0	42	1.0	-42.60	277.32	3.71	-38.89
[NH3+]CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC=N1	REAL250004970301	0	38	1.0	-50.06	290.88	1.17	-48.89
NCC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC=N1	REAL250004970301	1	37	0.0	-20.80	285.98	1.50	-19.30
C[NH2+]CCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970302	0	41	1.0	-42.83	301.38	3.71	-39.12
NC1=CC=C(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=C1	REAL250004970303	0	37	0.0	-16.32	286.09	2.13	-14.19
CNC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004970304	0	38	0.0	-12.55	289.94	3.75	-8.80
CC(C)CCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970305	0	43	0.0	-19.23	312.01	3.45	-15.78
[NH3+]CC1CCCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970306	0	42	1.0	-60.07	301.39	3.47	-56.60
O=C(C1CC2CCC1[NH2+]C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970307	0	43	1.0	-32.94	288.04	4.22	-28.72
CC(C)(C)[C@H]([NH3+])CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970308	0	44	1.0	-39.38	302.31	2.92	-36.46
NC(=O)C[C@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970309	0	35	0.0	-17.59	265.06	-3.11	-20.70
CC1CCC(N)(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970310	0	41	0.0	-18.08	287.49	2.94	-15.14
CC1CCC([NH3+])(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970310	1	42	1.0	-66.59	291.44	3.27	-63.32
CC[C@H](C)[C@H]([NH3+])CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970311	0	44	1.0	-40.80	307.03	3.06	-37.74
COC(=O)C[C@@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970312	0	37	0.0	-20.08	287.01	1.45	-18.63
O=C(C1C2NCCOC21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970313	0	37	0.0	-11.42	273.73	0.11	-11.31
O=C(C1C2[NH2+]CCOC21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970313	1	38	1.0	-56.19	279.36	2.12	-54.07
COC[C@H]([NH3+])CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970314	0	39	1.0	-38.62	286.81	0.25	-38.37
O=C(C1C2CCC[NH2+]C21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970315	0	40	1.0	-42.98	271.32	3.60	-39.38
NC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004970316	0	35	0.0	-8.90	255.98	1.47	-7.43
[NH3+]CC1=CN=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004970317	0	38	1.0	-63.84	287.31	1.73	-62.11
[NH3+]C1CCOC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970318	0	40	1.0	-48.41	284.32	1.48	-46.93
CC(CC[NH3+])C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970319	0	38	1.0	-46.87	269.38	1.48	-45.39
O=C(C1C[NH2+]CC12CCC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970320	0	43	1.0	-39.59	297.40	3.83	-35.76
O=C(CC[C@H]1CCC[NH2+]1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970321	0	42	1.0	-40.54	302.64	4.05	-36.49
CCCC[C@@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970322	0	40	0.0	-19.88	291.92	2.78	-17.10
NC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=CC=N1	REAL250004970323	0	34	0.0	-12.73	265.08	1.94	-10.79
[NH3+][C@@H]1CC[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970324	0	39	1.0	-46.52	276.22	2.04	-44.48
O=C(C1=CC[NH2+]C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970325	0	34	1.0	-43.68	253.71	2.01	-41.67
NC(CN1C=NC=N1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970326	0	37	0.0	-25.01	288.15	3.24	-21.77
O=C(C1=CCC[NH2+]C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970327	0	37	1.0	-72.79	261.43	3.14	-69.65
C=CCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970328	0	35	0.0	-17.11	266.75	1.90	-15.21
C[C@@H](O)[C@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970329	0	35	0.0	-11.31	254.60	-2.24	-13.55
[NH3+]C1CC2CC1CC2C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970330	0	43	1.0	-75.45	297.45	3.86	-71.59
C[C@@H](O)[C@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970331	0	35	0.0	-11.31	254.60	-2.24	-13.55
O=C([C@H]1CCC[NH2+]C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970332	0	39	1.0	-42.34	272.26	2.94	-39.40
O=C(CO[C@@H]1CC[NH2+]C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970333	0	40	1.0	-45.04	295.37	2.84	-42.20
O=C([C@@H]1C[NH2+]C[C@H]1C1CC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970334	0	43	1.0	-64.60	311.98	5.06	-59.54
O=C([C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970335	0	43	1.0	-33.12	298.09	4.29	-28.83
CC1C[NH2+]CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970336	0	42	1.0	-34.86	287.12	3.85	-31.01
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970337	0	43	1.0	-35.89	311.16	4.58	-31.31
CC1=NC(N)=NC=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970338	0	36	0.0	-13.74	278.89	2.84	-10.90
C[C@H]1[NH2+]CCC[C@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970339	0	42	1.0	-45.11	287.39	4.28	-40.83
C[C@H]1C[NH2+]C[C@@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970340	0	42	1.0	-65.16	299.04	4.26	-60.90
[NH3+]CCSCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970341	0	36	1.0	-50.62	281.29	1.66	-48.96
[NH3+][C@H](CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004970342	0	39	1.0	-40.00	280.10	2.81	-37.19
[NH3+][C@@H](CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC1	REAL250004970343	0	39	1.0	-37.24	284.28	2.61	-34.63
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970344	0	39	1.0	-39.86	286.35	3.40	-36.46
C[C@@H]1CC[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C[NH2+]1	REAL250004970345	0	42	1.0	-51.91	290.48	4.15	-47.76
[NH3+]CCOCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970346	0	39	1.0	-44.96	291.45	0.45	-44.51
NC1=CN(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)N=C1	REAL250004970347	0	35	0.0	-16.26	273.03	1.11	-15.15
O=C(CO[C@H]1CC[NH2+]C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970348	0	40	1.0	-45.46	295.25	2.85	-42.61
CC(C)([NH3+])C=CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970349	0	39	1.0	-68.41	288.20	3.05	-65.36
[NH3+][C@H]1C[C@@H](CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970350	0	42	1.0	-46.67	306.17	3.01	-43.66
[NH3+]CC1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970351	0	39	1.0	-50.86	281.18	2.20	-48.66
COC(=O)[C@H](N)CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970352	0	37	0.0	-11.86	284.61	0.89	-10.97
O=C(C1CC2(C1)CCC[NH2+]2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970353	0	43	1.0	-40.69	303.15	4.19	-36.50
CCC([NH3+])CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970354	0	41	1.0	-45.30	294.61	2.59	-42.71
[NH3+]C1(CCC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC1	REAL250004970355	0	39	1.0	-41.79	285.05	2.50	-39.29
CC[NH2+]CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970356	0	38	1.0	-39.34	280.06	2.98	-36.36
[NH3+][C@@H]1CCC[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970357	0	42	1.0	-49.34	295.23	2.68	-46.66
CO[C@H](C)[C@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970358	0	38	0.0	-11.65	277.87	-0.10	-11.75
CC(C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O)C1CC[NH2+]C1	REAL250004970359	0	42	1.0	-42.84	292.16	3.48	-39.36
[NH3+]CCC(F)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970360	0	35	1.0	-66.54	265.62	1.85	-64.69
CCOCCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970361	0	41	0.0	-10.01	304.47	0.85	-9.16
[NH3+]C[C@@H]1C[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CO1	REAL250004970362	0	40	1.0	-58.91	293.56	1.15	-57.76
C=CC[NH2+]CCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970363	0	39	1.0	-39.94	292.86	3.54	-36.40
O=C(C[C@H]1CCC[NH2+]C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970364	0	42	1.0	-42.67	295.38	3.75	-38.92
CC(C)(C)CC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970365	0	43	0.0	-19.69	302.24	3.36	-16.33
[NH3+][C@H]1CCC[C@@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970366	0	42	1.0	-62.13	299.28	3.36	-58.77
CN1N=CC=C1C(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970367	0	38	0.0	-13.44	289.51	0.77	-12.67
CC(C)CC(ON)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970368	0	41	0.0	-21.59	296.82	3.30	-18.29
[NH3+]CC1=CC=NC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1	REAL250004970369	0	38	1.0	-64.97	289.49	2.82	-62.15
NCC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NO1	REAL250004970370	0	34	0.0	-16.80	268.00	1.45	-15.35
[NH3+]CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NO1	REAL250004970370	1	35	1.0	-65.66	271.47	1.84	-63.82
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970371	0	43	1.0	-37.41	285.26	3.27	-34.14
NOCCCC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970372	0	35	0.0	-11.89	267.89	1.10	-10.79
CC(C)C[C@H]([NH3+])CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970373	0	44	1.0	-40.98	310.91	3.20	-37.78
C[C@@H]1C[NH2+]C[C@@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004970374	0	40	1.0	-56.32	281.58	2.50	-53.82
C[C@@H]1CNC[C@@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)O1	REAL250004970374	1	39	0.0	-21.38	279.68	1.25	-20.13
[NH3+]CC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NN1	REAL250004970375	0	36	1.0	-69.55	275.86	0.70	-68.85
O=C(CC1CCCC[NH2+]1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970376	0	42	1.0	-34.97	295.94	4.05	-30.92
O=C([C@H]1C[C@H]2C[NH2+]C[C@H]2C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970377	0	43	1.0	-55.61	302.86	4.60	-51.01
COC[C@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970378	0	35	0.0	-11.59	261.61	-0.93	-12.52
O=C(C[C@H]1CCCC[NH2+]1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970379	0	42	1.0	-32.48	296.16	3.99	-28.49
CC12CC(C(=O)N3[C@H]4CC[C@H](C4)CS3(=O)=O)(C1)[NH2+]C2	REAL250004970380	0	40	1.0	-30.82	281.51	3.68	-27.14
CC(C)C[C@@H]([NH3+])CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970381	0	44	1.0	-38.29	311.01	3.21	-35.08
O=C(C[C@@H]1CCC[NH2+]C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970382	0	42	1.0	-39.72	295.66	3.76	-35.96
CC[C@@H]([NH3+])CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970383	0	38	1.0	-37.08	272.26	1.92	-35.16
CC[C@H]([NH3+])CC(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970384	0	38	1.0	-39.60	272.36	1.93	-37.67
CCSC[C@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970385	0	38	0.0	-11.06	293.06	2.07	-8.99
NC1=CC=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=C1F	REAL250004970386	0	35	0.0	-13.75	275.71	2.88	-10.87
O=C(C1CC2(C1)CC[NH2+]C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970387	0	43	1.0	-45.18	303.22	4.15	-41.03
N[C@@H](CF)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970388	0	31	0.0	-11.28	235.46	0.06	-11.22
CN1N=C(C[NH3+])C=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970389	0	39	1.0	-46.24	291.59	0.74	-45.50
CN1N=C(CN)C=C1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970389	1	38	0.0	-13.21	288.22	0.34	-12.87
CCOCC(N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970390	0	38	0.0	-11.54	283.45	0.06	-11.48
N[C@@H](CC1=CNC=N1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970391	0	38	0.0	-15.96	287.39	1.33	-14.63
N[C@@H](CC1=CN=CN1)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970391	1	38	0.0	-13.96	287.99	1.25	-12.71
CCC[C@@H](N)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970392	0	37	0.0	-18.12	272.35	2.04	-16.08
CC1(CC(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC[NH2+]C1	REAL250004970393	0	42	1.0	-41.59	293.76	3.50	-38.09
CC(C[NH3+])C(F)C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970394	0	38	1.0	-60.58	280.16	2.41	-58.17
[NH3+]CCC1=CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)=NO1	REAL250004970395	0	38	1.0	-64.60	292.97	2.62	-61.98
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970396	0	39	1.0	-56.95	278.17	3.11	-53.84
[NH3+][C@H]1C=CC[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970397	0	40	1.0	-47.87	281.13	2.48	-45.39
O=C([C@@H]1C[C@H]2C[NH2+]C[C@H]21)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970398	0	40	1.0	-42.29	282.45	3.44	-38.85
[NH3+]CC1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CO1	REAL250004970399	0	40	1.0	-45.74	285.22	0.54	-45.20
[NH3+][C@@H]1C[C@@H]2CC(C(=O)N3[C@H]4CC[C@H](C4)CS3(=O)=O)C[C@H]12	REAL250004970400	0	43	1.0	-65.44	300.38	3.98	-61.46
O=C(C1=CC[NH2+]CCC1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970401	0	40	1.0	-44.89	286.56	3.38	-41.51
CC1(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC([NH3+])C1	REAL250004970402	0	39	1.0	-61.23	276.92	2.35	-58.88
[NH3+]C1CC2(C[C@@H]2C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970403	0	40	1.0	-55.60	295.65	3.62	-51.98
O=C(C1=COC2=C1CNC2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970404	0	36	0.0	-23.59	277.09	1.81	-21.78
O=C(C1=COC2=C1C[NH2+]C2)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970404	1	37	1.0	-51.26	281.24	2.53	-48.73
[NH3+]C1CCCC2C(C(=O)N3[C@H]4CC[C@H](C4)CS3(=O)=O)C21	REAL250004970405	0	43	1.0	-58.14	307.82	4.14	-54.00
CC1(C)[NH2+]CCC1C(=O)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970406	0	42	1.0	-37.57	289.50	3.30	-34.27
[NH3+]C[C@@]1(F)C[C@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970407	0	39	1.0	-50.40	285.31	2.25	-48.15
[NH3+]C[C@@]1(F)C[C@@H](C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C1	REAL250004970408	0	39	1.0	-51.64	285.91	2.37	-49.27
[NH3+][C@@H]1C[C@]2(C(=O)N3[C@H]4CC[C@H](C4)CS3(=O)=O)C[C@H]12	REAL250004970409	0	37	1.0	-70.83	273.88	2.89	-67.94
O=C(C1C=CC[NH2+]C1)N1[C@H]2CC[C@H](C2)CS1(=O)=O	REAL250004970410	0	37	1.0	-58.79	270.49	3.57	-55.22
NC1(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)CC(F)(F)C1	REAL250004970411	0	35	0.0	-17.83	266.84	2.21	-15.62
[NH3+]CCN1C=C(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C=N1	REAL250004970412	0	39	1.0	-66.80	296.37	1.61	-65.19
CC1CC(C(=O)N2[C@H]3CC[C@H](C3)CS2(=O)=O)C[NH2+]1	REAL250004970413	0	39	1.0	-36.24	274.53	2.87	-33.37
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=N1	REAL250004970414	0	39	0.0	-67.26	333.25	-0.89	-68.15
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C(C)N)C=N1	REAL250004970415	0	35	-1.0	-48.27	303.55	-1.98	-50.25
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=N1	REAL250004970415	1	36	0.0	-47.64	310.93	-1.65	-49.29
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970416	0	38	-1.0	-48.78	326.66	-1.23	-50.01
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970416	1	39	0.0	-45.65	325.31	-0.85	-46.50
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)CON)C=N1	REAL250004970417	0	33	-1.0	-49.92	300.54	-1.28	-51.20
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970418	0	36	0.0	-44.91	311.94	-0.36	-45.27
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=N1	REAL250004970419	0	36	-1.0	-48.88	317.24	-1.11	-49.99
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970420	0	39	0.0	-56.83	333.49	0.19	-56.64
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=N1	REAL250004970421	0	39	0.0	-44.64	328.91	-0.83	-45.47
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=N1	REAL250004970422	0	35	-1.0	-47.97	303.26	-1.92	-49.89
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=N1	REAL250004970422	1	36	0.0	-47.66	306.86	-1.66	-49.32
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970423	0	39	0.0	-43.45	328.80	0.15	-43.30
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=N1	REAL250004970424	0	35	-1.0	-45.04	303.55	-1.98	-47.02
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=N1	REAL250004970424	1	36	0.0	-47.80	311.29	-1.71	-49.51
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970425	0	39	0.0	-43.35	333.62	0.49	-42.86
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970426	0	39	0.0	-43.35	324.37	0.21	-43.14
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=N1	REAL250004970427	0	39	0.0	-62.80	329.14	-1.00	-63.80
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=N1	REAL250004970428	0	39	0.0	-44.18	324.43	-0.78	-44.96
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=N1	REAL250004970429	0	39	0.0	-44.49	328.89	-0.83	-45.32
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970430	0	38	-1.0	-45.71	328.63	-1.21	-46.92
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970430	1	39	0.0	-45.43	325.29	-0.86	-46.29
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970431	0	38	0.0	-44.72	334.91	1.04	-43.68
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970431	1	37	-1.0	-49.04	336.39	-0.39	-49.43
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(CC(C)C)N=C1	REAL250004970432	0	39	0.0	-43.36	324.37	0.21	-43.15
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=N1	REAL250004970433	0	38	0.0	-65.14	324.49	0.29	-64.85
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=N1	REAL250004970434	0	36	-1.0	-51.46	320.75	-0.57	-52.03
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=N1	REAL250004970435	0	36	-1.0	-49.97	321.44	-0.59	-50.56
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=N1	REAL250004970436	0	35	-1.0	-42.34	310.03	-1.84	-44.18
CC(C)CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=N1	REAL250004970437	0	37	0.0	-63.59	317.64	-0.88	-64.47
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970438	0	38	-1.0	-41.41	318.23	-1.05	-42.46
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970438	1	39	0.0	-43.90	318.66	-0.51	-44.41
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970439	0	38	-1.0	-44.43	315.40	-0.85	-45.28
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970439	1	39	0.0	-43.87	318.39	-0.48	-44.35
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970440	0	39	0.0	-40.83	320.08	-0.40	-41.23
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)N1CCSCC1	REAL250004970441	0	37	0.0	-38.56	305.32	0.21	-38.35
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970442	0	39	0.0	-40.84	320.08	-0.40	-41.24
O=C([N-]S(=O)(=O)N1CCSCC1)C12CC(C1)C[NH2+]2	REAL250004970443	0	35	0.0	-45.59	295.56	-0.32	-45.91
C=CCCC(N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970444	0	36	-1.0	-44.74	312.21	-1.05	-45.79
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970444	1	37	0.0	-44.31	315.30	-0.72	-45.03
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970445	0	37	0.0	-50.66	304.82	-0.08	-50.74
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970446	0	36	0.0	-65.01	297.86	-1.34	-66.35
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004970447	0	34	0.0	-46.61	292.33	-1.51	-48.12
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970448	0	36	0.0	-40.42	296.53	-1.45	-41.87
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004970449	0	35	0.0	-76.29	300.28	-1.02	-77.31
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970450	0	37	0.0	-43.24	307.10	-0.49	-43.73
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004970451	0	37	0.0	-58.16	310.79	0.19	-57.97
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970452	0	37	0.0	-66.40	309.96	-1.88	-68.28
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004970453	0	37	0.0	-54.45	310.43	-0.71	-55.16
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004970454	0	37	0.0	-67.78	309.18	-0.86	-68.64
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970455	0	37	0.0	-37.95	300.83	-0.76	-38.71
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970456	0	34	0.0	-54.72	289.08	-1.35	-56.07
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004970457	0	35	0.0	-41.16	294.62	0.19	-40.97
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970458	0	35	0.0	-44.70	292.00	-1.54	-46.24
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004970459	0	35	0.0	-41.18	289.87	-0.02	-41.20
O=C([N-]S(=O)(=O)N1CCSCC1)C1CCC[NH2+]1	REAL250004970460	0	34	0.0	-39.40	284.84	-0.57	-39.97
O=C([N-]S(=O)(=O)N1CCSCC1)C1CC[NH2+]CC1	REAL250004970461	0	37	0.0	-63.30	304.06	-0.04	-63.34
[NH3+]CCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970462	0	33	0.0	-63.05	284.18	-1.99	-65.04
O=C([N-]S(=O)(=O)N1CCSCC1)C1CCC[NH2+]C1	REAL250004970463	0	37	0.0	-57.72	303.63	-0.01	-57.73
CC(N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970464	0	29	-1.0	-41.29	259.23	-3.18	-44.47
CC(C)C(N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970465	0	35	-1.0	-44.68	294.01	-1.44	-46.12
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970465	1	36	0.0	-43.68	296.20	-1.43	-45.11
CC(C)CC(N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970466	0	38	-1.0	-44.82	315.39	-0.86	-45.68
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970466	1	39	0.0	-43.05	319.97	-0.79	-43.84
[NH3+]CCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970467	0	36	0.0	-68.64	305.97	-1.25	-69.89
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970468	0	33	-1.0	-44.76	295.64	-6.24	-51.00
CC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970469	0	32	-1.0	-41.04	279.53	-2.32	-43.36
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970469	1	33	0.0	-42.45	280.70	-2.00	-44.45
NOCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970470	0	27	-1.0	-45.55	251.47	-2.38	-47.93
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970471	0	30	0.0	-41.57	263.16	-1.50	-43.07
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970472	0	38	-1.0	-44.71	308.26	-0.91	-45.62
NC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCCC1	REAL250004970473	0	36	-1.0	-43.39	300.68	-1.12	-44.51
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCCC1	REAL250004970473	1	37	0.0	-48.88	304.58	-0.92	-49.80
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970474	0	39	0.0	-70.42	327.47	-0.46	-70.88
NC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004970475	0	30	-1.0	-42.57	268.58	-2.21	-44.78
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970476	0	33	0.0	-52.79	284.42	-0.91	-53.70
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004970477	0	35	0.0	-39.89	294.84	0.14	-39.75
CC(N)(C(=O)[N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004970478	0	36	-1.0	-42.86	304.36	-0.74	-43.60
CC([NH3+])(C(=O)[N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004970478	1	37	0.0	-46.26	307.00	-0.49	-46.75
CC([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970479	0	33	0.0	-41.55	280.13	-1.97	-43.52
CCCC(C)(N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970480	0	38	-1.0	-43.01	316.74	-0.98	-43.99
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970480	1	39	0.0	-45.82	317.93	-0.68	-46.50
O=C([N-]S(=O)(=O)N1CCSCC1)C1CC[NH2+]C1	REAL250004970481	0	34	0.0	-56.01	285.25	-0.85	-56.86
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970482	0	34	0.0	-63.08	300.10	-4.92	-68.00
NCC(=O)NCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970482	1	33	-1.0	-42.24	296.80	-5.33	-47.57
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004970483	0	37	0.0	-40.18	316.53	0.91	-39.27
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004970484	0	37	0.0	-50.22	316.39	0.61	-49.61
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970485	0	36	0.0	-38.12	302.01	-0.13	-38.25
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970486	0	39	0.0	-49.51	323.28	0.47	-49.04
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)N1CCSCC1	REAL250004970487	0	34	0.0	-38.09	294.83	0.06	-38.03
C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970488	0	29	-1.0	-43.90	258.94	-3.13	-47.03
O=C([N-]S(=O)(=O)N1CCSCC1)[C@H]1CCCC[NH2+]1	REAL250004970489	0	37	0.0	-38.44	304.23	0.18	-38.26
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970490	0	33	0.0	-39.82	279.75	-0.95	-40.77
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970491	0	35	-1.0	-40.97	295.68	-1.38	-42.35
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970491	1	36	0.0	-43.11	295.87	-1.40	-44.51
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1CCC[NH2+]1	REAL250004970492	0	34	0.0	-39.40	284.85	-0.58	-39.98
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1CCCC[NH2+]1	REAL250004970493	0	37	0.0	-38.45	304.19	0.18	-38.27
C[C@H](N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970494	0	29	-1.0	-40.75	258.90	-3.15	-43.90
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970495	0	35	-1.0	-44.74	294.03	-1.44	-46.18
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970495	1	36	0.0	-43.15	295.50	-1.40	-44.55
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970496	0	38	-1.0	-44.24	311.72	-0.75	-44.99
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970496	1	39	0.0	-42.84	314.82	-0.43	-43.27
O=C([N-]S(=O)(=O)N1CCSCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004970497	0	35	0.0	-67.58	297.80	-0.01	-67.59
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)N1CCSCC1	REAL250004970498	0	37	0.0	-38.09	305.07	0.27	-37.82
O=C([N-]S(=O)(=O)N1CCSCC1)C1C[NH2+]CCO1	REAL250004970499	0	35	0.0	-61.40	296.13	-1.22	-62.62
O=C([N-]S(=O)(=O)N1CCSCC1)C1CNCCO1	REAL250004970499	1	34	-1.0	-47.43	292.94	-2.58	-50.01
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970500	0	33	0.0	-39.45	284.55	-0.60	-40.05
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004970501	0	34	0.0	-63.02	288.99	-1.58	-64.60
CCCC(N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970502	0	35	-1.0	-44.86	299.40	-1.61	-46.47
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970502	1	36	0.0	-43.46	302.49	-1.28	-44.74
O=C([N-]S(=O)(=O)N1CCSCC1)C1CSCN1	REAL250004970503	0	31	-1.0	-41.03	282.23	-2.18	-43.21
O=C([N-]S(=O)(=O)N1CCSCC1)C1CSC[NH2+]1	REAL250004970503	1	32	0.0	-37.94	286.86	-0.73	-38.67
COCCC(N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970504	0	36	-1.0	-42.58	313.53	-3.29	-45.87
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970505	0	33	0.0	-40.41	280.05	-0.99	-41.40
CCCCC(N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970506	0	38	-1.0	-41.66	322.85	-0.80	-42.46
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970506	1	39	0.0	-43.44	323.99	-0.50	-43.94
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970507	0	33	0.0	-59.34	280.37	-2.14	-61.48
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC[NH2+]C1	REAL250004970508	0	37	0.0	-56.64	304.39	-0.30	-56.94
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970509	0	33	0.0	-41.54	280.13	-1.97	-43.51
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970510	0	33	0.0	-41.55	280.13	-1.97	-43.52
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970511	0	39	0.0	-40.49	315.23	-0.65	-41.14
NC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCC1	REAL250004970512	0	33	-1.0	-43.33	284.77	-1.78	-45.11
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCC1	REAL250004970512	1	34	0.0	-48.54	286.71	-1.50	-50.04
O=C([N-]S(=O)(=O)N1CCSCC1)C1COCCN1	REAL250004970513	0	34	-1.0	-43.24	292.63	-3.47	-46.71
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCC[NH2+]1	REAL250004970514	0	37	0.0	-42.96	303.74	0.02	-42.94
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1COCCN1	REAL250004970515	0	34	-1.0	-42.75	291.94	-3.51	-46.26
[NH3+]CCOCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970516	0	34	0.0	-59.81	296.78	-2.35	-62.16
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970517	0	39	0.0	-60.57	318.84	-0.86	-61.43
CC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970518	0	36	0.0	-62.40	302.45	-1.30	-63.70
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970519	0	36	0.0	-38.65	295.11	-1.29	-39.94
O=C([N-]S(=O)(=O)N1CCSCC1)C1(F)CC[NH2+]C1	REAL250004970520	0	34	0.0	-55.77	291.39	-0.83	-56.60
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970521	0	32	-1.0	-44.25	277.61	-2.33	-46.58
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970521	1	33	0.0	-42.45	280.70	-2.00	-44.45
[NH3+]C(CC(=O)[N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004970522	0	37	0.0	-39.87	310.06	-0.43	-40.30
COCC(N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970523	0	33	-1.0	-42.85	292.31	-4.06	-46.91
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970524	0	39	0.0	-65.77	309.13	-0.77	-66.54
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)C[NH2+]C1	REAL250004970525	0	34	0.0	-51.94	287.31	-1.05	-52.99
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970526	0	34	0.0	-60.43	295.43	-2.62	-63.05
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970527	0	32	0.0	-41.47	290.30	-0.11	-41.58
C#CCNCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970527	1	31	-1.0	-44.96	287.62	-1.53	-46.49
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970528	0	39	0.0	-38.88	323.84	0.83	-38.05
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCC1	REAL250004970529	0	37	0.0	-46.04	302.60	0.22	-45.82
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970530	0	36	0.0	-38.72	301.73	-0.15	-38.87
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970531	0	39	0.0	-38.46	323.23	0.61	-37.85
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970532	0	37	0.0	-36.77	313.48	0.56	-36.21
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCSCC1	REAL250004970533	0	37	0.0	-61.40	305.19	0.04	-61.36
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1C[NH2+]CCO1	REAL250004970534	0	35	0.0	-61.41	296.16	-1.22	-62.63
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1CNCCO1	REAL250004970534	1	34	-1.0	-46.87	292.65	-2.54	-49.41
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCSCC2)CCC1	REAL250004970535	0	37	0.0	-43.10	304.94	-0.85	-43.95
NC(CC1CC1)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970536	0	36	-1.0	-41.67	311.47	-0.80	-42.47
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970536	1	37	0.0	-42.24	314.10	-0.54	-42.78
O=C([N-]S(=O)(=O)N1CCSCC1)[C@H]1C[NH2+]CCO1	REAL250004970537	0	35	0.0	-60.63	295.79	-1.19	-61.82
O=C([N-]S(=O)(=O)N1CCSCC1)[C@H]1CNCCO1	REAL250004970537	1	34	-1.0	-46.81	292.66	-2.54	-49.35
NC(C(=O)[N-]S(=O)(=O)N1CCSCC1)C1CCC1	REAL250004970538	0	36	-1.0	-45.61	306.38	-1.14	-46.75
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCSCC1)C1CCC1	REAL250004970538	1	37	0.0	-46.31	302.72	-0.61	-46.92
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970539	0	36	0.0	-54.31	302.12	-0.27	-54.58
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970540	0	36	0.0	-41.52	296.18	-0.31	-41.83
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004970541	0	34	0.0	-63.05	288.99	-1.58	-64.63
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970542	0	36	0.0	-60.46	296.66	-1.52	-61.98
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970543	0	39	0.0	-63.56	327.72	0.63	-62.93
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1CSCN1	REAL250004970544	0	31	-1.0	-38.81	282.16	-2.11	-40.92
O=C([N-]S(=O)(=O)N1CCSCC1)[C@@H]1CSC[NH2+]1	REAL250004970544	1	32	0.0	-40.58	285.38	-0.75	-41.33
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970545	0	37	0.0	-39.93	305.77	-0.02	-39.95
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970546	0	33	-1.0	-46.25	293.18	-6.22	-52.47
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970547	0	35	0.0	-38.55	291.86	-3.35	-41.90
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970548	0	37	0.0	-39.58	313.03	-2.84	-42.42
NC(C(=O)[N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004970549	0	33	-1.0	-45.38	285.39	-1.43	-46.81
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004970549	1	34	0.0	-42.70	291.37	-1.12	-43.82
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970550	0	36	0.0	-65.33	301.65	-1.52	-66.85
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970551	0	33	0.0	-39.80	279.75	-0.95	-40.75
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004970552	0	34	0.0	-46.27	290.61	-0.08	-46.35
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970553	0	38	-1.0	-44.30	320.57	-0.80	-45.10
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970553	1	39	0.0	-42.91	323.69	-0.46	-43.37
CC1(C(N)C(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004970554	0	36	-1.0	-44.40	300.85	-0.66	-45.06
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004970555	0	37	0.0	-64.06	305.44	-0.98	-65.04
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CC[NH2+]C1	REAL250004970556	0	32	0.0	-63.35	280.19	-0.91	-64.26
O=C([N-]S(=O)(=O)N1CCSCC1)C1=CCC[NH2+]C1	REAL250004970557	0	35	0.0	-62.55	295.37	0.01	-62.54
C=CCC(N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970558	0	33	-1.0	-41.27	293.14	-1.83	-43.10
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970559	0	33	-1.0	-43.22	286.81	-5.26	-48.48
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970560	0	33	-1.0	-43.22	286.81	-5.26	-48.48
O=C([N-]S(=O)(=O)N1CCSCC1)[C@H]1CCC[NH2+]C1	REAL250004970561	0	37	0.0	-57.73	303.64	-0.01	-57.74
[NH3+]CCSCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970562	0	34	0.0	-71.62	307.51	-1.46	-73.08
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004970563	0	37	0.0	-39.14	305.59	-0.18	-39.32
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)N1CCSCC1)C1CC1	REAL250004970564	0	37	0.0	-39.25	309.77	-0.38	-39.63
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970565	0	38	-1.0	-43.40	309.77	-1.12	-44.52
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970565	1	39	0.0	-46.14	310.69	-0.86	-47.00
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970566	0	37	0.0	-64.52	317.73	-2.64	-67.16
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970567	0	37	0.0	-64.16	313.42	-0.84	-65.00
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)N2CCSCC2)C1	REAL250004970568	0	37	0.0	-71.17	310.56	-0.89	-72.06
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CCC1	REAL250004970569	0	37	0.0	-51.53	305.30	-1.09	-52.62
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970570	0	39	0.0	-60.63	320.60	-0.45	-61.08
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)N2CCSCC2)CC1	REAL250004970571	0	37	0.0	-61.43	311.38	-0.59	-62.02
CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970572	0	36	0.0	-51.32	306.40	-0.10	-51.42
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970573	0	36	-1.0	-43.64	310.00	-3.12	-46.76
NC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC=CC1	REAL250004970574	0	34	-1.0	-43.06	293.22	-1.26	-44.32
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC=CC1	REAL250004970574	1	35	0.0	-48.05	296.94	-1.04	-49.09
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970575	0	33	0.0	-64.01	290.95	-2.00	-66.01
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970576	0	37	0.0	-50.86	319.20	0.45	-50.41
C[C@H](ON)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970577	0	30	-1.0	-45.34	272.10	-1.66	-47.00
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970578	0	37	0.0	-57.93	306.51	-1.05	-58.98
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CCSCC3)C[C@@H]12	REAL250004970579	0	35	0.0	-65.58	301.59	-0.92	-66.50
C[C@@H](ON)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970580	0	30	-1.0	-45.92	272.69	-1.73	-47.65
NOCCCC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970581	0	33	-1.0	-45.49	293.92	-1.95	-47.44
COC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970582	0	33	-1.0	-42.41	292.02	-4.01	-46.42
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970583	0	39	0.0	-40.49	315.24	-0.65	-41.14
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970584	0	39	0.0	-38.70	312.44	-0.52	-39.22
CC(C)(ON)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970585	0	33	-1.0	-47.72	288.13	-0.98	-48.70
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970586	0	36	0.0	-40.57	298.58	-1.17	-41.74
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970587	0	36	0.0	-40.58	298.58	-1.17	-41.75
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970588	0	37	0.0	-48.66	305.82	-1.02	-49.68
N[C@@H](CF)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970589	0	29	-1.0	-38.64	265.74	-3.04	-41.68
CCOCC(N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970590	0	36	-1.0	-41.08	314.68	-3.15	-44.23
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970591	0	35	-1.0	-41.21	301.03	-1.55	-42.76
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970591	1	36	0.0	-42.90	302.20	-1.24	-44.14
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970592	0	36	0.0	-65.44	302.58	-1.38	-66.82
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970593	0	37	0.0	-43.92	305.13	-0.67	-44.59
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCSCC1	REAL250004970594	0	31	0.0	-60.24	273.03	-2.03	-62.27
CC1(C(=O)[N-]S(=O)(=O)N2CCSCC2)CC([NH3+])C1	REAL250004970595	0	37	0.0	-64.35	307.53	-1.06	-65.41
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)N3CCSCC3)C[C@H]12	REAL250004970596	0	35	0.0	-72.48	300.04	-0.85	-73.33
O=C([N-]S(=O)(=O)N1CCSCC1)C1C=CC[NH2+]C1	REAL250004970597	0	35	0.0	-56.22	295.55	-0.19	-56.41
CC1CC(C(=O)[N-]S(=O)(=O)N2CCSCC2)C[NH2+]1	REAL250004970598	0	37	0.0	-52.48	305.60	-0.11	-52.59
CC1=C(CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])SC=C1	REAL250004970599	0	36	0.0	-69.13	309.91	0.57	-68.56
CC1=C(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)SC=C1	REAL250004970600	0	34	0.0	-49.73	304.43	0.45	-49.28
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])SC=C1	REAL250004970601	0	36	0.0	-42.86	308.28	0.51	-42.35
CC1=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])SC=C1	REAL250004970602	0	34	0.0	-58.13	301.19	0.55	-57.58
CC1=C(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)SC=C1	REAL250004970603	0	34	0.0	-42.68	296.91	1.38	-41.30
CC1=C(CS(=O)(=O)[N-]C(=O)CCC[NH3+])SC=C1	REAL250004970604	0	33	0.0	-67.07	296.23	-0.04	-67.11
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)N)SC=C1	REAL250004970605	0	29	-1.0	-46.26	270.98	-1.18	-47.44
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])SC=C1	REAL250004970605	1	30	0.0	-46.66	273.91	-0.79	-47.45
CC1=C(CS(=O)(=O)[N-]C(=O)C(N)C(C)C)SC=C1	REAL250004970606	0	35	-1.0	-50.57	304.50	0.23	-50.34
CC1=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)SC=C1	REAL250004970606	1	36	0.0	-45.33	308.86	0.90	-44.43
CC1=C(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])SC=C1	REAL250004970607	0	36	0.0	-72.52	317.73	0.75	-71.77
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970608	0	32	-1.0	-49.94	289.73	-0.38	-50.32
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970608	1	33	0.0	-45.46	292.81	-0.05	-45.51
CC1=C(CS(=O)(=O)[N-]C(=O)CON)SC=C1	REAL250004970609	0	27	-1.0	-51.54	263.51	-0.55	-52.09
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970610	0	30	0.0	-43.92	274.91	0.49	-43.43
CC1=C(CS(=O)(=O)[N-]C(=O)C2(N)CC2)SC=C1	REAL250004970611	0	30	-1.0	-50.11	280.24	-0.26	-50.37
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970612	0	33	0.0	-56.50	296.47	1.04	-55.46
CC1=C(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])SC=C1	REAL250004970613	0	33	0.0	-43.99	291.88	-0.01	-44.00
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)SC=C1	REAL250004970614	0	34	0.0	-58.65	297.93	1.16	-57.49
CC1=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)SC=C1	REAL250004970615	0	36	0.0	-40.54	313.77	1.85	-38.69
CC1=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)SC=C1	REAL250004970616	0	34	0.0	-40.55	306.62	2.05	-38.50
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)N)SC=C1	REAL250004970617	0	29	-1.0	-49.37	270.69	-1.12	-50.49
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])SC=C1	REAL250004970617	1	30	0.0	-46.67	273.98	-0.78	-47.45
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970618	0	33	0.0	-42.84	291.80	1.01	-41.83
CC1=C(CS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)SC=C1	REAL250004970619	0	35	-1.0	-47.14	306.86	0.26	-46.88
CC1=C(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)SC=C1	REAL250004970619	1	36	0.0	-45.83	308.03	0.56	-45.27
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)SC=C1	REAL250004970620	0	34	0.0	-42.54	297.66	1.40	-41.14
CC1=C(CS(=O)(=O)[N-]C(=O)[C@H](C)N)SC=C1	REAL250004970621	0	29	-1.0	-46.29	271.06	-1.18	-47.47
CC1=C(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])SC=C1	REAL250004970621	1	30	0.0	-47.08	274.37	-0.86	-47.94
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)SC=C1	REAL250004970622	0	35	-1.0	-49.93	305.84	0.57	-49.36
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)SC=C1	REAL250004970622	1	36	0.0	-46.25	307.55	0.55	-45.70
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970623	0	33	0.0	-42.50	296.60	1.34	-41.16
CC1=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)SC=C1	REAL250004970624	0	34	0.0	-67.19	301.17	0.38	-66.81
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970625	0	35	-1.0	-46.64	313.11	0.42	-46.22
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970625	1	36	0.0	-45.91	314.24	0.72	-45.19
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970626	0	33	0.0	-42.75	291.80	1.02	-41.73
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])SC=C1	REAL250004970627	0	33	0.0	-62.12	292.13	-0.15	-62.27
CC1=C(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])SC=C1	REAL250004970628	0	33	0.0	-43.98	291.92	-0.01	-43.99
CC1=C(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])SC=C1	REAL250004970629	0	33	0.0	-43.55	291.92	-0.01	-43.56
CC1=C(CS(=O)(=O)[N-]C(=O)C2(N)CCC2)SC=C1	REAL250004970630	0	33	-1.0	-48.67	296.52	0.21	-48.46
CC1=C(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)SC=C1	REAL250004970630	1	34	0.0	-51.75	298.47	0.49	-51.26
CC1=C(CS(=O)(=O)[N-]C(=O)COCC[NH3+])SC=C1	REAL250004970631	0	34	0.0	-63.15	308.53	-0.48	-63.63
CC1=C(CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])SC=C1	REAL250004970632	0	36	0.0	-65.54	314.20	0.69	-64.85
CC1=C(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])SC=C1	REAL250004970633	0	36	0.0	-41.54	307.09	0.55	-40.99
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970634	0	32	-1.0	-46.52	291.61	-0.36	-46.88
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970634	1	33	0.0	-45.18	292.74	-0.05	-45.23
COCC(N)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970635	0	33	-1.0	-47.98	304.06	-2.06	-50.04
CC1=C(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)SC=C1	REAL250004970636	0	34	0.0	-55.36	299.49	0.89	-54.47
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970637	0	34	0.0	-63.35	307.23	-0.74	-64.09
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970638	0	32	0.0	-44.56	302.35	1.83	-42.73
C#CCNCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970638	1	31	-1.0	-50.17	299.37	0.46	-49.71
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970639	0	36	0.0	-41.18	313.48	1.86	-39.32
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970640	0	36	0.0	-57.25	313.86	1.73	-55.52
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970641	0	36	0.0	-42.52	310.66	1.70	-40.82
CC1=C(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)SC=C1	REAL250004970642	0	34	0.0	-65.41	300.55	0.35	-65.06
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])SC=C1	REAL250004970643	0	36	0.0	-63.21	308.41	0.47	-62.74
CC1=C(CS(=O)(=O)[N-]C(=O)C(N)C2CC2)SC=C1	REAL250004970644	0	33	-1.0	-47.53	302.49	0.36	-47.17
CC1=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)SC=C1	REAL250004970644	1	34	0.0	-48.16	300.37	0.68	-47.48
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])SC=C1	REAL250004970645	0	36	0.0	-68.72	313.41	0.47	-68.25
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970646	0	33	0.0	-42.76	291.87	1.01	-41.75
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=C(C)C=CS2)CC1	REAL250004970647	0	34	0.0	-50.02	302.54	1.94	-48.08
CC1=C(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)SC=C1	REAL250004970648	0	32	0.0	-66.79	291.94	1.10	-65.69
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970649	0	33	-1.0	-46.29	304.89	0.17	-46.12
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970649	1	34	0.0	-43.24	307.06	0.47	-42.77
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)SC=C1	REAL250004970650	0	33	-1.0	-48.81	298.93	-3.31	-52.12
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)SC=C1	REAL250004970651	0	33	-1.0	-48.81	298.93	-3.31	-52.12
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970652	0	36	0.0	-54.11	318.15	1.89	-52.22
CC1=C(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])SC=C1	REAL250004970653	0	33	0.0	-67.18	302.70	-0.00	-67.18
CC1=C(CS(=O)(=O)[N-]C(=O)[C@H](C)ON)SC=C1	REAL250004970654	0	30	-1.0	-52.74	283.72	0.16	-52.58
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)ON)SC=C1	REAL250004970655	0	30	-1.0	-52.80	283.80	0.17	-52.63
CC1=C(CS(=O)(=O)[N-]C(=O)CCCON)SC=C1	REAL250004970656	0	33	-1.0	-51.16	305.96	-0.00	-51.16
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970657	0	33	-1.0	-45.81	304.65	-2.12	-47.93
CC1=C(CS(=O)(=O)[N-]C(=O)C(C)(C)ON)SC=C1	REAL250004970658	0	33	-1.0	-53.28	299.88	0.90	-52.38
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970659	0	36	0.0	-43.10	310.36	0.79	-42.31
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970660	0	36	0.0	-42.65	310.33	0.79	-41.86
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)CF)SC=C1	REAL250004970661	0	29	-1.0	-43.38	277.54	-1.04	-44.42
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970662	0	35	-1.0	-50.04	311.15	0.39	-49.65
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(C)C=CS1	REAL250004970662	1	36	0.0	-45.56	314.25	0.72	-44.84
CC1=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])SC=C1	REAL250004970663	0	31	0.0	-64.05	286.65	-0.17	-64.22
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970664	0	45	0.0	-67.68	351.05	2.02	-65.66
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCCC2CCCC2)CC1	REAL250004970665	0	43	0.0	-48.11	344.60	1.86	-46.25
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970666	0	45	0.0	-41.26	349.43	1.96	-39.30
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970667	0	43	0.0	-56.65	341.40	1.97	-54.68
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1CCC[NH2+]1	REAL250004970668	0	43	0.0	-41.28	337.87	2.83	-38.45
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970669	0	42	0.0	-65.78	337.37	1.40	-64.38
CC(N)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970670	0	38	-1.0	-48.21	312.13	0.27	-47.94
CC([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970670	1	39	0.0	-45.73	315.44	0.59	-45.14
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970671	0	44	-1.0	-45.14	348.87	2.04	-43.10
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970671	1	45	0.0	-44.37	350.00	2.34	-42.03
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970672	0	45	0.0	-71.28	358.87	2.20	-69.08
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970673	0	41	-1.0	-45.10	332.75	1.09	-44.01
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970673	1	42	0.0	-44.15	332.98	1.37	-42.78
NOCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970674	0	36	-1.0	-50.05	304.66	0.89	-49.16
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970675	0	39	0.0	-42.80	316.06	1.93	-40.87
NC1(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)CC1	REAL250004970676	0	39	-1.0	-48.74	320.47	1.16	-47.58
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970677	0	42	0.0	-55.25	337.62	2.49	-52.76
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970678	0	42	0.0	-42.36	333.03	1.43	-40.93
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1CC[NH2+]C1	REAL250004970679	0	43	0.0	-54.52	337.22	2.59	-51.93
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970680	0	45	0.0	-39.37	354.91	3.29	-36.08
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970681	0	43	0.0	-39.26	346.83	3.47	-35.79
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970682	0	38	-1.0	-47.96	311.83	0.33	-47.63
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970682	1	39	0.0	-45.47	314.14	0.63	-44.84
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970683	0	42	0.0	-41.70	332.04	2.44	-39.26
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970684	0	44	-1.0	-48.60	345.97	1.99	-46.61
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970684	1	45	0.0	-44.33	349.10	2.31	-42.02
O=C([N-]S(=O)(=O)CCCC1CCCC1)[C@@H]1CCC[NH2+]1	REAL250004970685	0	43	0.0	-41.48	337.16	2.80	-38.68
C[C@H](N)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970686	0	38	-1.0	-48.15	311.23	0.24	-47.91
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970686	1	39	0.0	-45.39	314.16	0.63	-44.76
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970687	0	44	-1.0	-49.20	344.76	1.65	-47.55
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970687	1	45	0.0	-44.32	349.10	2.31	-42.01
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970688	0	42	0.0	-41.28	337.74	2.78	-38.50
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCCC2CCCC2)C1	REAL250004970689	0	43	0.0	-65.73	341.28	1.79	-63.94
CCCC(N)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970690	0	44	-1.0	-48.62	352.30	1.83	-46.79
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970690	1	45	0.0	-44.46	355.39	2.16	-42.30
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970691	0	42	0.0	-41.73	332.95	2.46	-39.27
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970692	0	42	0.0	-60.99	333.27	1.30	-59.69
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970693	0	42	0.0	-42.31	333.03	1.43	-40.88
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970694	0	42	0.0	-42.32	332.12	1.41	-40.91
NC1(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)CCC1	REAL250004970695	0	42	-1.0	-50.09	335.37	1.65	-48.44
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)CCC1	REAL250004970695	1	43	0.0	-51.20	338.70	1.91	-49.29
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970696	0	43	0.0	-62.09	349.68	0.96	-61.13
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970697	0	45	0.0	-64.67	355.35	2.14	-62.53
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970698	0	45	0.0	-59.23	347.94	1.70	-57.53
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970699	0	41	-1.0	-45.09	331.85	1.06	-44.03
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970699	1	42	0.0	-44.12	332.98	1.37	-42.75
COCC(N)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970700	0	42	-1.0	-44.39	345.73	-0.68	-45.07
CC1(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)C[NH2+]C1	REAL250004970701	0	43	0.0	-54.51	339.72	2.31	-52.20
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970702	0	43	0.0	-65.32	345.08	0.74	-64.58
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970703	0	41	0.0	-43.27	343.49	3.28	-39.99
C#CCNCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970703	1	40	-1.0	-48.75	340.51	1.91	-46.84
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970704	0	45	0.0	-39.92	354.63	3.30	-36.62
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970705	0	45	0.0	-56.04	355.01	3.17	-52.87
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970706	0	45	0.0	-41.40	351.75	3.13	-38.27
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)C1	REAL250004970707	0	43	0.0	-65.76	341.34	1.79	-63.97
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970708	0	45	0.0	-62.07	349.56	1.93	-60.14
NC(C(=O)[N-]S(=O)(=O)CCCC1CCCC1)C1CC1	REAL250004970709	0	42	-1.0	-45.71	339.86	2.03	-43.68
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCC1CCCC1)C1CC1	REAL250004970709	1	43	0.0	-44.48	344.58	2.29	-42.19
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970710	0	45	0.0	-67.40	354.55	1.92	-65.48
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970711	0	42	0.0	-41.73	332.04	2.43	-39.30
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCC2CCCC2)CC1	REAL250004970712	0	43	0.0	-49.56	343.31	3.17	-46.39
O=C([N-]S(=O)(=O)CCCC1CCCC1)C1=CC[NH2+]C1	REAL250004970713	0	41	0.0	-66.28	332.18	2.52	-63.76
C=CCC(N)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970714	0	42	-1.0	-44.97	346.07	1.61	-43.36
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970714	1	43	0.0	-41.88	348.20	1.92	-39.96
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970715	0	42	-1.0	-51.14	337.15	-1.95	-53.09
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970716	0	42	-1.0	-51.14	337.15	-1.95	-53.09
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970717	0	45	0.0	-52.83	359.30	3.34	-49.49
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970718	0	42	0.0	-66.37	343.84	1.45	-64.92
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970719	0	39	-1.0	-51.49	323.96	1.58	-49.91
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970720	0	39	-1.0	-50.01	324.66	1.57	-48.44
NOCCCC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970721	0	42	-1.0	-49.68	347.11	1.44	-48.24
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970722	0	42	-1.0	-46.43	344.30	-0.64	-47.07
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970723	0	42	-1.0	-51.99	341.02	2.34	-49.65
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970724	0	45	0.0	-41.36	350.57	2.21	-39.15
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970725	0	45	0.0	-41.32	350.57	2.21	-39.11
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970726	0	38	-1.0	-42.03	318.61	0.41	-41.62
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970727	0	44	-1.0	-48.62	351.39	1.81	-46.81
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970727	1	45	0.0	-44.49	354.48	2.14	-42.35
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1CCCC1	REAL250004970728	0	40	0.0	-62.87	325.35	1.35	-61.52
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970729	0	40	0.0	-68.89	334.08	2.33	-66.56
CC(N)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970730	0	36	-1.0	-50.24	308.92	1.16	-49.08
CC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970730	1	37	0.0	-50.34	314.36	1.67	-48.67
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970731	0	39	-1.0	-51.39	331.53	2.16	-49.23
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970731	1	40	0.0	-48.88	332.52	2.47	-46.41
NOCC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970732	0	34	-1.0	-55.64	301.39	1.82	-53.82
C[NH2+]CC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970733	0	37	0.0	-44.73	312.79	2.84	-41.89
NC1(C(=O)[N-]S(=O)(=O)C2(CC3=CC=CC=C3)CC2)CC1	REAL250004970734	0	37	-1.0	-52.85	321.47	2.16	-50.69
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970735	0	40	0.0	-57.88	334.32	3.40	-54.48
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970736	0	40	0.0	-44.16	329.97	2.33	-41.83
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970737	0	36	-1.0	-54.64	311.55	1.34	-53.30
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970737	1	37	0.0	-50.41	314.43	1.69	-48.72
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970738	0	40	0.0	-46.89	332.17	3.42	-43.47
C[C@H](N)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970739	0	36	-1.0	-53.97	308.92	1.17	-52.80
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970739	1	37	0.0	-47.41	312.24	1.49	-45.92
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970740	0	40	0.0	-43.26	334.47	3.71	-39.55
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970741	0	40	0.0	-46.72	332.64	3.47	-43.25
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970742	0	40	0.0	-67.09	332.90	2.36	-64.73
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970743	0	40	0.0	-44.16	329.97	2.33	-41.83
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970744	0	40	0.0	-45.56	328.98	2.82	-42.74
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970745	0	39	-1.0	-53.90	327.16	2.56	-51.34
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970745	1	40	0.0	-48.87	332.81	2.49	-46.38
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970746	0	40	0.0	-46.73	332.64	3.47	-43.26
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970747	0	37	-1.0	-54.25	321.61	3.10	-51.15
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970748	0	37	-1.0	-56.43	324.25	2.72	-53.71
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1(CC2=CC=CC=C2)CC1	REAL250004970749	0	38	0.0	-64.92	325.09	2.46	-62.46
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004970750	0	37	0.0	-45.44	310.32	-0.81	-46.25
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004970751	0	35	0.0	-52.06	300.55	-1.40	-53.46
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970752	0	36	-1.0	-50.37	319.13	-2.06	-52.43
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970752	1	37	0.0	-50.13	320.26	-1.76	-51.89
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004970753	0	37	0.0	-58.74	310.40	-1.23	-59.97
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004970754	0	36	0.0	-73.17	303.12	-2.43	-75.60
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004970755	0	34	0.0	-54.01	297.56	-2.60	-56.61
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004970756	0	36	0.0	-66.10	297.82	-2.65	-68.75
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004970757	0	35	0.0	-84.16	305.25	-2.06	-86.22
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004970758	0	37	0.0	-50.66	312.17	-1.64	-52.30
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2OC)C1	REAL250004970759	0	37	0.0	-65.24	315.77	-0.88	-66.12
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004970760	0	37	0.0	-66.89	316.58	-1.80	-68.69
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004970761	0	37	0.0	-76.29	315.48	-1.88	-78.17
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004970762	0	37	0.0	-43.03	306.06	-1.85	-44.88
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004970763	0	34	0.0	-62.53	294.33	-2.44	-64.97
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004970764	0	35	0.0	-48.97	296.11	-1.22	-50.19
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004970765	0	35	0.0	-45.61	292.97	-1.13	-46.74
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004970766	0	34	0.0	-46.52	290.12	-1.67	-48.19
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004970767	0	37	0.0	-70.47	309.02	-1.08	-71.55
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004970768	0	33	0.0	-71.23	289.44	-3.08	-74.31
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004970769	0	37	0.0	-65.68	308.88	-1.10	-66.78
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250004970770	0	29	-1.0	-53.31	264.19	-4.22	-57.53
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004970770	1	30	0.0	-51.08	267.50	-3.90	-54.98
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004970771	0	35	-1.0	-54.55	298.11	-2.78	-57.33
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004970771	1	36	0.0	-50.22	300.76	-2.50	-52.72
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004970772	0	36	0.0	-76.62	310.93	-2.29	-78.91
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970773	0	32	-1.0	-53.67	282.84	-3.41	-57.08
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970773	1	33	0.0	-49.43	285.93	-3.09	-52.52
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CON	REAL250004970774	0	27	-1.0	-54.81	256.72	-3.46	-58.27
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970775	0	30	0.0	-47.78	268.12	-2.54	-50.32
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004970776	0	36	-1.0	-52.62	305.90	-2.22	-54.84
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004970776	1	37	0.0	-55.15	309.82	-2.02	-57.17
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004970777	0	30	-1.0	-51.84	273.82	-3.30	-55.14
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970778	0	33	0.0	-60.54	289.68	-2.00	-62.54
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004970779	0	35	0.0	-43.82	299.74	-0.94	-44.76
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004970780	0	36	-1.0	-54.74	309.66	-1.90	-56.64
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004970780	1	37	0.0	-50.89	311.96	-1.55	-52.44
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004970781	0	33	0.0	-47.85	285.09	-3.01	-50.86
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004970782	0	34	0.0	-62.72	291.13	-1.88	-64.60
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004970783	0	37	0.0	-46.30	321.48	-0.14	-46.44
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004970784	0	37	0.0	-57.08	321.35	-0.43	-57.51
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004970785	0	36	0.0	-44.38	306.98	-1.18	-45.56
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004970786	0	34	0.0	-44.34	299.80	-0.98	-45.32
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004970787	0	29	-1.0	-53.30	264.17	-4.22	-57.52
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004970787	1	30	0.0	-50.69	267.11	-3.84	-54.53
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004970788	0	37	0.0	-45.03	309.01	-0.82	-45.85
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970789	0	33	0.0	-46.79	285.01	-2.03	-48.82
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004970790	0	35	-1.0	-54.57	298.09	-2.78	-57.35
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004970790	1	36	0.0	-49.86	301.16	-2.48	-52.34
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004970791	0	34	0.0	-47.59	291.28	-1.71	-49.30
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004970792	0	37	0.0	-45.17	309.00	-0.82	-45.99
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004970793	0	29	-1.0	-53.01	263.91	-4.16	-57.17
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004970793	1	30	0.0	-51.07	267.52	-3.91	-54.98
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004970794	0	35	-1.0	-50.92	299.69	-2.80	-53.72
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004970794	1	36	0.0	-49.82	302.04	-2.16	-51.98
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004970795	0	35	0.0	-75.79	302.95	-1.04	-76.83
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004970796	0	37	0.0	-44.42	310.16	-0.82	-45.24
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970797	0	33	0.0	-46.34	289.81	-1.69	-48.03
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004970798	0	34	0.0	-71.54	294.27	-2.67	-74.21
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970799	0	35	-1.0	-53.81	304.36	-2.66	-56.47
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970799	1	36	0.0	-49.53	307.45	-2.32	-51.85
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970800	0	33	0.0	-46.73	285.01	-2.04	-48.77
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004970801	0	33	0.0	-66.34	285.33	-3.19	-69.53
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004970802	0	37	0.0	-57.62	309.17	-1.36	-58.98
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004970803	0	33	0.0	-48.23	285.09	-3.01	-51.24
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004970804	0	33	0.0	-47.86	285.09	-3.01	-50.87
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004970805	0	33	-1.0	-52.04	289.72	-2.83	-54.87
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004970805	1	34	0.0	-53.41	291.64	-2.51	-55.92
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004970806	0	37	0.0	-48.88	309.44	-1.10	-49.98
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004970807	0	34	0.0	-67.05	301.74	-3.39	-70.44
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004970808	0	36	0.0	-69.96	307.41	-2.35	-72.31
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004970809	0	36	0.0	-64.52	300.00	-2.70	-67.22
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970810	0	32	-1.0	-50.35	284.80	-3.40	-53.75
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970810	1	33	0.0	-49.16	285.95	-3.09	-52.25
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004970811	0	37	0.0	-45.88	310.84	-1.26	-47.14
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970812	0	33	-1.0	-51.60	297.27	-5.10	-56.70
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004970813	0	34	0.0	-59.21	292.69	-2.14	-61.35
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004970814	0	34	0.0	-66.32	300.37	-3.66	-69.98
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970815	0	32	0.0	-48.24	295.56	-1.20	-49.44
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970815	1	31	-1.0	-53.75	292.58	-2.58	-56.33
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2OC)CCC1	REAL250004970816	0	37	0.0	-51.07	307.63	-0.87	-51.94
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970817	0	36	0.0	-45.04	306.69	-1.20	-46.24
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004970818	0	37	0.0	-43.14	318.44	-0.48	-43.62
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004970819	0	37	0.0	-69.51	310.43	-1.04	-70.55
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004970820	0	37	0.0	-49.87	309.93	-1.91	-51.78
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004970821	0	36	-1.0	-53.75	315.92	-1.91	-55.66
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004970821	1	37	0.0	-48.19	319.06	-1.59	-49.78
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004970822	0	36	-1.0	-50.83	311.11	-2.12	-52.95
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004970822	1	37	0.0	-49.86	313.85	-1.76	-51.62
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970823	0	36	0.0	-61.51	307.08	-1.31	-62.82
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970824	0	36	0.0	-46.53	303.86	-1.31	-47.84
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004970825	0	34	0.0	-69.51	293.70	-2.71	-72.22
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004970826	0	36	0.0	-67.60	301.62	-2.58	-70.18
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004970827	0	37	0.0	-47.89	311.60	-1.14	-49.03
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004970828	0	33	-1.0	-54.43	290.33	-2.48	-56.91
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004970828	1	34	0.0	-52.14	293.52	-2.38	-54.52
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004970829	0	36	0.0	-73.07	306.61	-2.56	-75.63
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970830	0	33	0.0	-46.78	284.99	-2.05	-48.83
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2OC)CC1	REAL250004970831	0	34	0.0	-52.25	295.59	-1.11	-53.36
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004970832	0	36	-1.0	-50.54	307.71	-1.75	-52.29
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004970833	0	37	0.0	-72.53	310.64	-2.07	-74.60
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004970834	0	32	0.0	-70.25	285.16	-1.97	-72.22
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004970835	0	35	0.0	-69.33	300.34	-1.03	-70.36
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970836	0	33	-1.0	-50.10	298.10	-2.88	-52.98
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970836	1	34	0.0	-47.19	300.27	-2.57	-49.76
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004970837	0	33	-1.0	-58.01	291.99	-6.61	-64.62
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004970838	0	33	-1.0	-58.01	291.99	-6.61	-64.62
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004970839	0	37	0.0	-64.56	308.89	-1.09	-65.65
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004970840	0	37	0.0	-46.12	315.04	-1.47	-47.59
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004970841	0	37	0.0	-46.49	315.02	-1.47	-47.96
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004970842	0	37	0.0	-71.46	318.37	-1.87	-73.33
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004970843	0	37	0.0	-78.55	315.54	-1.95	-80.50
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004970844	0	37	0.0	-57.83	309.71	-2.09	-59.92
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004970845	0	37	0.0	-68.87	316.34	-1.63	-70.50
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970846	0	36	0.0	-58.18	311.36	-1.15	-59.33
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004970847	0	34	-1.0	-52.22	298.21	-2.32	-54.54
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004970847	1	35	0.0	-53.36	301.79	-2.07	-55.43
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004970848	0	33	0.0	-71.85	295.91	-3.04	-74.89
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970849	0	37	0.0	-57.71	324.16	-0.59	-58.30
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004970850	0	30	-1.0	-54.68	277.61	-2.78	-57.46
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004970851	0	37	0.0	-64.47	312.14	-2.13	-66.60
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004970852	0	35	0.0	-73.53	306.59	-1.98	-75.51
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004970853	0	30	-1.0	-56.11	276.91	-2.76	-58.87
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250004970854	0	33	-1.0	-54.75	299.17	-3.04	-57.79
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970855	0	33	-1.0	-51.47	297.28	-5.10	-56.57
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004970856	0	33	-1.0	-56.40	293.09	-2.02	-58.42
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970857	0	36	0.0	-47.32	303.54	-2.21	-49.53
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970858	0	36	0.0	-46.91	303.54	-2.21	-49.12
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004970859	0	37	0.0	-59.83	310.47	-2.11	-61.94
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004970860	0	29	-1.0	-48.94	270.14	-4.08	-53.02
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970861	0	35	-1.0	-50.55	306.34	-2.65	-53.20
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1OC	REAL250004970861	1	36	0.0	-49.52	307.43	-2.33	-51.85
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004970862	0	37	0.0	-52.76	311.25	-1.65	-54.41
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004970863	0	31	0.0	-68.27	278.29	-3.13	-71.40
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004970864	0	37	0.0	-70.83	313.51	-2.13	-72.96
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004970865	0	35	0.0	-80.91	305.28	-1.94	-82.85
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004970866	0	35	0.0	-63.54	300.54	-1.24	-64.78
COC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004970867	0	37	0.0	-61.65	311.47	-1.18	-62.83
CC(N)C(=O)[N-]S(=O)(=O)CC1CC1CC1=CC=CC=C1	REAL250004970868	0	39	-1.0	-49.54	335.92	2.03	-47.51
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1CC1=CC=CC=C1	REAL250004970868	1	40	0.0	-46.74	338.85	2.42	-44.32
NOCC(=O)[N-]S(=O)(=O)CC1CC1CC1=CC=CC=C1	REAL250004970869	0	37	-1.0	-51.32	328.45	2.66	-48.66
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CC1CC1=CC=CC=C1	REAL250004970870	0	40	0.0	-44.11	339.86	3.70	-40.41
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CC1CC1=CC=CC=C1	REAL250004970871	0	39	-1.0	-49.33	335.62	2.09	-47.24
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1CC1=CC=CC=C1	REAL250004970871	1	40	0.0	-46.76	338.83	2.42	-44.34
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CC1CC1=CC=CC=C1	REAL250004970872	0	39	-1.0	-46.22	335.92	2.03	-44.19
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1CC1=CC=CC=C1	REAL250004970872	1	40	0.0	-46.74	338.84	2.42	-44.32
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004970873	0	41	0.0	-46.10	323.92	-0.11	-46.21
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004970873	1	40	-1.0	-45.58	324.36	-0.59	-46.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004970874	0	41	0.0	-46.16	324.51	-0.07	-46.23
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004970874	1	40	-1.0	-45.54	324.36	-0.61	-46.15
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970875	0	41	0.0	-42.64	325.93	0.06	-42.58
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004970876	0	39	0.0	-40.96	311.39	0.64	-40.32
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970877	0	41	0.0	-42.79	325.92	0.06	-42.73
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004970878	0	42	0.0	-38.46	327.79	1.44	-37.02
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004970879	0	40	0.0	-72.81	322.42	0.14	-72.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004970880	0	42	0.0	-47.86	324.77	1.26	-46.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004970881	0	40	0.0	-47.53	315.19	1.04	-46.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004970882	0	35	-1.0	-52.34	303.31	-0.59	-52.93
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004970883	0	37	0.0	-48.32	302.42	0.14	-48.18
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004970884	0	40	0.0	-45.41	316.10	0.75	-44.66
C=CCCC(N)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970885	0	38	-1.0	-48.47	317.99	-0.58	-49.05
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970885	1	39	0.0	-45.90	321.08	-0.25	-46.15
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970886	0	44	0.0	-42.70	347.43	0.85	-41.85
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970887	0	44	0.0	-42.55	347.35	0.84	-41.71
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004970888	0	42	0.0	-60.25	334.23	1.41	-58.84
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004970889	0	39	0.0	-57.18	304.63	0.26	-56.92
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004970890	0	40	0.0	-72.83	316.04	1.26	-71.57
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004970891	0	38	0.0	-68.26	303.93	-0.92	-69.18
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004970892	0	44	0.0	-50.67	331.17	-0.21	-50.88
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004970893	0	42	0.0	-59.07	326.94	0.60	-58.47
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004970894	0	36	0.0	-49.14	298.40	-1.09	-50.23
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004970895	0	38	0.0	-43.01	299.52	-0.91	-43.92
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004970896	0	37	0.0	-79.75	306.13	-0.55	-80.30
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004970897	0	39	0.0	-46.09	312.99	-0.12	-46.21
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004970898	0	44	0.0	-44.25	333.78	0.61	-43.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004970899	0	39	0.0	-51.46	329.13	-0.30	-51.76
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004970899	1	38	-1.0	-50.00	326.05	-0.63	-50.63
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004970900	0	42	0.0	-73.16	325.26	0.12	-73.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004970901	0	42	0.0	-45.57	325.76	1.57	-44.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004970902	0	39	0.0	-60.12	317.12	0.65	-59.47
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004970903	0	36	0.0	-77.28	311.03	-1.20	-78.48
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004970903	1	35	-1.0	-53.26	304.60	-1.62	-54.88
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004970904	0	35	-1.0	-47.75	298.19	-1.10	-48.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004970905	0	39	0.0	-69.66	316.44	-1.54	-71.20
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004970906	0	39	0.0	-61.58	317.42	-0.28	-61.86
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004970907	0	40	0.0	-83.75	327.24	0.18	-83.57
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004970908	0	41	0.0	-81.65	335.68	1.80	-79.85
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970909	0	42	0.0	-57.22	327.59	1.14	-56.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004970910	0	39	0.0	-71.14	316.29	-0.37	-71.51
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004970911	0	39	0.0	-52.79	314.83	0.38	-52.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004970912	0	40	0.0	-54.48	325.18	-2.12	-56.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004970913	0	41	-1.0	-45.33	341.57	-1.90	-47.23
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC(C)C	REAL250004970913	1	42	0.0	-39.61	343.36	-1.54	-41.15
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004970914	0	39	0.0	-39.52	306.97	-0.32	-39.84
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004970915	0	42	0.0	-68.93	330.52	0.08	-68.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004970916	0	42	0.0	-47.66	319.66	0.14	-47.52
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004970917	0	42	0.0	-58.20	323.93	-0.11	-58.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004970918	0	42	0.0	-68.72	331.23	0.21	-68.51
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004970919	0	42	0.0	-63.95	330.89	1.14	-62.81
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004970920	0	36	0.0	-58.00	295.22	-0.93	-58.93
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004970921	0	41	0.0	-59.60	321.31	1.20	-58.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004970922	0	40	0.0	-64.04	317.80	-0.86	-64.90
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004970923	0	37	0.0	-44.03	300.49	0.62	-43.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004970924	0	37	0.0	-45.78	298.11	-1.10	-46.88
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970925	0	35	-1.0	-43.89	315.64	-0.82	-44.71
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004970926	0	42	0.0	-53.36	343.85	1.92	-51.44
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004970927	0	34	-1.0	-55.43	295.20	-5.13	-60.56
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004970927	1	35	0.0	-56.92	301.64	-4.71	-61.63
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004970928	0	36	0.0	-59.30	306.62	-0.81	-60.11
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004970929	0	37	0.0	-40.88	293.81	0.39	-40.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004970930	0	42	0.0	-55.07	332.71	1.06	-54.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004970931	0	40	0.0	-36.02	307.43	1.66	-34.36
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004970932	0	40	0.0	-60.68	309.44	0.42	-60.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004970933	0	40	0.0	-47.14	316.75	1.25	-45.89
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCCN2	REAL250004970933	1	39	-1.0	-50.52	313.93	-0.01	-50.53
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004970934	0	36	0.0	-41.89	291.90	-0.11	-42.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004970935	0	39	0.0	-66.34	309.91	0.43	-65.91
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004970936	0	35	-1.0	-54.70	302.88	0.59	-54.11
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004970937	0	35	-1.0	-54.81	301.94	0.58	-54.23
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004970938	0	39	0.0	-86.74	327.79	0.73	-86.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004970939	0	39	0.0	-61.00	306.77	0.40	-60.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004970940	0	38	0.0	-45.36	301.97	-0.97	-46.33
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004970940	1	37	-1.0	-45.06	301.75	-0.95	-46.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004970941	0	41	0.0	-44.53	325.71	-0.31	-44.84
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004970941	1	40	-1.0	-48.77	322.32	-0.64	-49.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004970942	0	38	0.0	-71.61	311.75	-0.78	-72.39
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004970943	0	35	-1.0	-49.72	298.93	-5.75	-55.47
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC(N)=O	REAL250004970943	1	36	0.0	-38.69	302.13	-5.43	-44.12
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004970944	0	35	-1.0	-50.40	297.27	0.92	-49.48
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004970945	0	44	0.0	-42.36	342.06	1.72	-40.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004970946	0	38	-1.0	-50.22	321.67	0.33	-49.89
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C1=CC=CC=C1	REAL250004970946	1	39	0.0	-43.60	324.91	0.65	-42.95
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004970947	0	44	0.0	-75.68	354.75	0.78	-74.90
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)(C)C	REAL250004970948	0	41	0.0	-45.63	317.37	-0.17	-45.80
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004970948	1	40	-1.0	-48.97	314.27	-0.47	-49.44
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004970949	0	39	0.0	-50.23	309.86	-0.46	-50.69
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004970950	0	39	0.0	-77.72	328.61	0.75	-76.97
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004970951	0	41	0.0	-73.42	333.25	0.00	-73.42
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004970952	0	38	-1.0	-54.74	319.83	1.33	-53.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004970953	0	38	-1.0	-56.27	320.54	1.38	-54.89
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004970954	0	38	-1.0	-50.51	324.44	1.16	-49.35
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004970955	0	38	-1.0	-50.73	321.48	1.12	-49.61
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004970956	0	42	0.0	-64.05	324.56	1.14	-62.91
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004970957	0	37	0.0	-42.92	301.04	0.49	-42.43
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004970958	0	39	0.0	-48.00	312.45	-0.04	-48.04
CCCC(C)(N)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970959	0	40	-1.0	-46.50	322.51	-0.51	-47.01
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970959	1	41	0.0	-47.10	323.44	-0.25	-47.35
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004970960	0	36	0.0	-55.34	291.04	-0.33	-55.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004970961	0	36	0.0	-66.06	306.17	-4.50	-70.56
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004970961	1	35	-1.0	-45.99	302.87	-4.91	-50.90
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004970962	0	41	0.0	-63.92	324.08	-1.65	-65.57
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004970963	0	39	0.0	-41.86	322.37	1.37	-40.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004970964	0	42	0.0	-60.77	323.97	-0.08	-60.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004970965	0	39	0.0	-52.55	322.24	1.08	-51.47
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004970966	0	38	-1.0	-45.77	322.22	1.58	-44.19
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004970967	0	38	0.0	-39.78	307.79	0.33	-39.45
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004970968	0	41	0.0	-52.41	329.34	0.89	-51.52
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004970969	0	36	0.0	-39.94	300.67	0.53	-39.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CNC1CC1	REAL250004970969	1	35	-1.0	-47.60	297.92	-0.76	-48.36
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004970970	0	39	0.0	-40.33	309.84	0.69	-39.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004970971	0	39	0.0	-48.14	331.52	-0.35	-48.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004970971	1	38	-1.0	-45.99	330.39	-0.66	-46.65
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004970972	0	38	0.0	-45.38	302.00	-0.97	-46.35
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004970972	1	37	-1.0	-45.00	301.42	-0.96	-45.96
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004970973	0	36	0.0	-42.84	292.09	-0.20	-43.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004970974	0	38	-1.0	-48.36	322.52	0.37	-47.99
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C1=CC=CC=C1	REAL250004970974	1	39	0.0	-43.57	324.94	0.65	-42.92
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004970975	0	39	0.0	-40.64	309.90	0.69	-39.95
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004970976	0	39	0.0	-48.15	331.50	-0.35	-48.50
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004970976	1	38	-1.0	-49.85	329.25	-0.64	-50.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004970977	0	38	0.0	-44.92	302.90	-0.64	-45.56
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004970977	1	37	-1.0	-45.85	300.51	-1.27	-47.12
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970978	0	40	-1.0	-45.29	319.84	-0.30	-45.59
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970978	1	41	0.0	-45.06	320.89	0.00	-45.06
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004970979	0	37	0.0	-70.54	299.85	0.40	-70.14
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004970980	0	39	0.0	-39.88	311.37	0.75	-39.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004970981	0	37	0.0	-63.46	301.93	-0.76	-64.22
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004970981	1	36	-1.0	-50.95	298.73	-2.12	-53.07
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004970982	0	36	0.0	-66.57	295.14	-1.15	-67.72
CCCC(N)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970983	0	37	-1.0	-48.62	305.18	-1.15	-49.77
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970983	1	38	0.0	-45.08	308.27	-0.82	-45.90
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004970984	0	33	-1.0	-46.96	290.15	-1.51	-48.47
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004970984	1	34	0.0	-40.96	292.72	-0.31	-41.27
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004970985	0	39	0.0	-47.34	320.44	-2.52	-49.86
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250004970985	1	38	-1.0	-46.21	319.31	-2.83	-49.04
CCCCC(N)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970986	0	40	-1.0	-45.36	328.63	-0.33	-45.69
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004970986	1	41	0.0	-45.10	329.77	-0.03	-45.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004970987	0	38	-1.0	-50.16	321.68	0.33	-49.83
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1	REAL250004970987	1	39	0.0	-43.64	321.97	0.63	-43.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004970988	0	42	0.0	-66.86	328.34	1.19	-65.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004970989	0	42	0.0	-55.03	321.54	0.72	-54.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004970990	0	42	0.0	-44.65	323.55	1.06	-43.59
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004970991	0	39	0.0	-53.67	310.01	0.16	-53.51
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004970992	0	42	0.0	-50.15	321.91	1.31	-48.84
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004970993	0	42	0.0	-77.28	330.45	0.09	-77.19
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004970994	0	42	0.0	-60.74	324.00	-0.08	-60.82
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004970995	0	41	0.0	-42.18	321.01	-0.20	-42.38
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004970996	0	34	-1.0	-51.99	297.75	-0.33	-52.32
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004970997	0	36	0.0	-50.96	291.99	-1.04	-52.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004970997	1	35	-1.0	-47.01	291.53	-1.28	-48.29
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004970998	0	36	-1.0	-47.23	298.71	-3.05	-50.28
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004970999	0	39	0.0	-46.15	311.09	0.45	-45.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004971000	0	40	0.0	-40.60	318.89	-0.96	-41.56
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004971000	1	39	-1.0	-50.46	318.33	-2.09	-52.55
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004971001	0	36	-1.0	-46.73	298.00	-3.09	-49.82
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004971002	0	31	-1.0	-51.90	288.37	-1.30	-53.20
CCN(C1CC1)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004971003	0	36	0.0	-62.27	302.56	-1.89	-64.16
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004971004	0	41	0.0	-62.96	324.35	-0.60	-63.56
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004971005	0	38	0.0	-64.83	308.22	-0.84	-65.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004971006	0	42	0.0	-39.23	321.51	1.20	-38.03
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004971007	0	38	0.0	-59.82	300.81	-1.19	-61.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004971008	0	36	-1.0	-56.46	310.67	-0.88	-57.34
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004971009	0	36	0.0	-80.54	311.54	-1.15	-81.69
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004971009	1	35	-1.0	-52.36	308.07	-1.56	-53.92
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004971010	0	40	0.0	-45.52	316.41	0.60	-44.92
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004971011	0	36	0.0	-55.41	297.06	-0.33	-55.74
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004971012	0	41	0.0	-61.00	322.80	-1.99	-62.99
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004971013	0	39	0.0	-41.61	311.74	0.25	-41.36
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)COC	REAL250004971014	0	35	-1.0	-46.41	298.09	-3.59	-50.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])COC	REAL250004971014	1	36	0.0	-39.88	301.21	-3.26	-43.14
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004971015	0	40	0.0	-59.99	321.79	0.80	-59.19
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)F	REAL250004971016	0	35	0.0	-43.13	297.55	-1.21	-44.34
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004971016	1	34	-1.0	-46.79	294.44	-1.53	-48.32
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004971017	0	41	0.0	-69.14	315.20	-0.35	-69.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004971018	0	40	0.0	-66.40	321.75	1.12	-65.28
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004971019	0	36	0.0	-49.56	294.24	-0.66	-50.22
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004971020	0	36	0.0	-64.60	298.87	-2.09	-66.69
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971021	0	34	0.0	-43.65	296.37	0.31	-43.34
C#CCNCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971021	1	33	-1.0	-48.57	293.39	-1.07	-49.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004971022	0	37	0.0	-69.14	318.10	-2.08	-71.22
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004971022	1	36	-1.0	-45.42	314.64	-2.48	-47.90
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004971023	0	35	-1.0	-47.92	303.06	-0.46	-48.38
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004971024	0	35	-1.0	-58.48	305.44	-1.02	-59.50
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004971025	0	38	-1.0	-53.19	318.07	1.24	-51.95
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004971026	0	43	0.0	-61.16	341.63	-0.63	-61.79
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971027	0	43	-1.0	-48.82	340.55	0.02	-48.80
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971027	1	44	0.0	-44.42	343.65	0.34	-44.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004971028	0	41	0.0	-41.06	329.91	1.25	-39.81
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004971029	0	39	0.0	-48.36	310.01	0.66	-47.70
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971030	0	38	0.0	-40.36	307.50	0.31	-40.05
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971031	0	41	0.0	-40.09	329.00	1.07	-39.02
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004971032	0	39	0.0	-38.68	317.57	1.04	-37.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)NC1CC1	REAL250004971032	1	38	-1.0	-46.82	316.87	-0.09	-46.91
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004971033	0	40	0.0	-69.52	321.81	-0.21	-69.73
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004971034	0	42	0.0	-43.51	319.96	1.24	-42.27
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004971035	0	39	0.0	-64.73	311.29	0.47	-64.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004971036	0	37	0.0	-63.52	302.91	-0.72	-64.24
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004971036	1	36	-1.0	-51.29	298.81	-2.12	-53.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004971037	0	34	-1.0	-56.28	297.97	-0.46	-56.74
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004971038	0	39	0.0	-45.49	311.35	-0.39	-45.88
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004971039	0	40	0.0	-46.01	312.97	-1.13	-47.14
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004971039	1	39	-1.0	-46.94	312.88	-2.47	-49.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004971040	0	39	0.0	-45.17	318.28	-0.03	-45.20
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004971040	1	38	-1.0	-48.93	316.82	-0.40	-49.33
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004971041	0	42	0.0	-66.38	333.75	1.20	-65.18
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004971042	0	33	-1.0	-54.52	292.68	-2.31	-56.83
C=CCCCC(N)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971043	0	41	-1.0	-48.24	339.49	0.20	-48.04
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971043	1	42	0.0	-44.87	342.58	0.53	-44.34
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004971044	0	37	0.0	-63.88	301.98	-0.76	-64.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004971044	1	36	-1.0	-50.96	298.72	-2.12	-53.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004971045	0	44	0.0	-40.80	334.42	0.29	-40.51
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004971046	0	42	0.0	-52.73	323.51	0.91	-51.82
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004971047	0	39	0.0	-46.07	314.72	-0.24	-46.31
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004971047	1	38	-1.0	-45.75	311.93	-0.61	-46.36
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004971048	0	38	0.0	-56.49	307.89	0.20	-56.29
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004971049	0	38	-1.0	-49.30	321.12	1.25	-48.05
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971050	0	38	0.0	-43.24	302.08	0.17	-43.07
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004971051	0	36	0.0	-65.04	295.48	-1.14	-66.18
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004971052	0	42	0.0	-47.97	322.61	1.21	-46.76
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004971053	0	38	0.0	-62.63	302.44	-1.07	-63.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004971054	0	34	-1.0	-57.88	294.87	-1.34	-59.22
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004971055	0	39	0.0	-44.09	319.24	0.83	-43.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004971056	0	42	0.0	-70.29	321.15	0.89	-69.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004971057	0	42	0.0	-41.40	331.22	1.22	-40.18
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004971058	0	42	0.0	-55.34	317.91	0.95	-54.39
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004971059	0	38	0.0	-69.11	323.94	-1.09	-70.20
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004971059	1	37	-1.0	-49.20	320.47	-1.49	-50.69
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004971060	0	41	0.0	-66.39	333.49	1.10	-65.29
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004971061	0	37	-1.0	-56.82	317.97	-0.47	-57.29
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(NC)=C1	REAL250004971062	0	38	-1.0	-54.33	321.97	1.48	-52.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004971063	0	44	0.0	-45.27	347.33	0.48	-44.79
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004971063	1	43	-1.0	-48.75	344.25	0.15	-48.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004971064	0	42	0.0	-55.91	326.56	-0.04	-55.95
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004971065	0	44	0.0	-41.19	334.49	0.30	-40.89
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004971066	0	33	-1.0	-42.67	288.31	-1.70	-44.37
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004971066	1	34	0.0	-39.20	287.09	-0.37	-39.57
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004971067	0	39	0.0	-44.45	304.74	0.40	-44.05
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004971068	0	35	-1.0	-48.59	302.26	-5.74	-54.33
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(N)=O	REAL250004971068	1	36	0.0	-38.73	302.15	-5.42	-44.15
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004971069	0	42	0.0	-50.93	329.37	0.10	-50.83
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004971070	0	40	0.0	-53.01	314.62	-1.98	-54.99
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004971070	1	39	-1.0	-44.21	317.47	-2.36	-46.57
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971071	0	44	0.0	-42.49	339.08	0.44	-42.05
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004971072	0	37	-1.0	-46.85	316.72	-1.86	-48.71
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(=O)OC	REAL250004971072	1	38	0.0	-38.39	320.76	-1.51	-39.90
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004971073	0	37	0.0	-39.72	297.97	-2.94	-42.66
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004971074	0	37	-1.0	-50.26	297.93	-1.61	-51.87
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004971074	1	38	0.0	-58.02	309.77	-1.24	-59.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004971075	0	39	0.0	-41.13	318.80	-2.38	-43.51
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004971076	0	40	0.0	-59.10	315.66	1.16	-57.94
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004971077	0	36	0.0	-48.45	295.16	-0.82	-49.27
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004971077	1	35	-1.0	-46.56	297.34	-1.14	-47.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004971078	0	42	0.0	-52.28	324.80	0.05	-52.23
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004971079	0	42	0.0	-59.60	322.52	0.56	-59.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004971080	0	38	0.0	-76.20	322.81	-1.10	-77.30
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004971081	0	40	0.0	-47.86	325.41	-2.09	-49.95
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004971081	1	39	-1.0	-44.89	322.49	-2.35	-47.24
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004971082	0	40	0.0	-74.92	322.54	-1.09	-76.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004971083	0	38	0.0	-67.94	307.43	-1.06	-69.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004971084	0	42	0.0	-59.59	334.22	1.48	-58.11
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250004971085	0	36	0.0	-48.77	296.92	0.41	-48.36
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(NC)CC1	REAL250004971085	1	35	-1.0	-50.08	295.05	-0.96	-51.04
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971086	0	40	-1.0	-45.33	328.65	-0.33	-45.66
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971086	1	41	0.0	-45.05	329.79	-0.03	-45.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004971087	0	34	-1.0	-49.91	297.31	-0.34	-50.25
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004971088	0	40	0.0	-50.12	319.81	-3.85	-53.97
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004971088	1	39	-1.0	-51.27	317.05	-4.03	-55.30
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1(C)CC1	REAL250004971089	0	39	0.0	-45.47	314.92	0.01	-45.46
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004971089	1	38	-1.0	-48.68	306.92	-0.24	-48.92
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004971090	0	37	-1.0	-47.38	305.23	-2.92	-50.30
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004971090	1	38	0.0	-45.07	307.01	-1.63	-46.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004971091	0	39	0.0	-68.48	312.38	-0.52	-69.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004971092	0	34	0.0	-66.17	286.04	-0.44	-66.61
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004971093	0	37	0.0	-65.38	301.21	0.47	-64.91
C=CCC(N)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971094	0	35	-1.0	-45.03	298.95	-1.37	-46.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)O	REAL250004971095	0	36	0.0	-50.61	293.97	-4.56	-55.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004971095	1	35	-1.0	-47.54	289.94	-4.86	-52.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)O	REAL250004971096	0	36	0.0	-50.61	293.97	-4.56	-55.17
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004971096	1	35	-1.0	-47.54	289.94	-4.86	-52.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004971097	0	39	0.0	-61.14	309.78	0.42	-60.72
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004971098	0	40	0.0	-69.34	327.38	0.19	-69.15
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004971099	0	35	-1.0	-49.56	303.64	-1.66	-51.22
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004971099	1	36	0.0	-52.79	307.10	-1.25	-54.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004971100	0	42	0.0	-48.17	324.40	0.98	-47.19
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(N)N=C1C	REAL250004971101	0	36	-1.0	-46.17	308.56	0.71	-45.46
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004971102	0	40	0.0	-47.93	325.51	-2.11	-50.04
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004971102	1	39	-1.0	-48.66	320.24	-1.94	-50.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004971103	0	42	0.0	-43.94	320.06	1.24	-42.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004971104	0	42	0.0	-60.89	330.60	1.01	-59.88
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004971105	0	36	0.0	-74.42	313.28	-0.99	-75.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004971106	0	39	0.0	-41.62	311.74	0.25	-41.37
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004971107	0	39	0.0	-41.53	312.90	0.03	-41.50
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004971108	0	39	0.0	-41.54	317.97	0.83	-40.71
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004971109	0	42	0.0	-46.24	324.54	1.10	-45.14
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004971110	0	36	0.0	-50.17	305.44	-1.32	-51.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(CN)C=CO1	REAL250004971110	1	35	-1.0	-50.34	302.28	-1.73	-52.07
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004971111	0	42	0.0	-39.88	331.15	1.20	-38.68
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004971112	0	41	0.0	-47.46	316.46	-0.39	-47.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004971113	0	39	0.0	-47.34	314.91	0.23	-47.11
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004971114	0	42	0.0	-45.85	323.67	1.02	-44.83
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004971115	0	39	0.0	-67.34	323.51	-2.18	-69.52
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004971116	0	40	0.0	-44.05	317.70	1.15	-42.90
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004971117	0	35	-1.0	-54.28	305.23	-1.42	-55.70
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004971118	0	40	0.0	-68.50	327.21	0.15	-68.35
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004971119	0	39	0.0	-66.64	319.19	-0.36	-67.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004971120	0	42	0.0	-72.71	338.14	0.41	-72.30
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004971121	0	39	0.0	-69.92	312.96	-0.46	-70.38
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004971122	0	39	0.0	-54.75	313.03	-0.57	-55.32
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004971123	0	37	-1.0	-47.56	319.27	-1.76	-49.32
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004971124	0	42	0.0	-37.92	330.85	1.38	-36.54
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971125	0	41	0.0	-63.73	326.68	-0.03	-63.76
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004971126	0	39	0.0	-63.85	317.16	-0.13	-63.98
CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971127	0	38	0.0	-53.33	312.18	0.36	-52.97
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004971128	0	42	0.0	-68.93	330.52	0.08	-68.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004971129	0	38	-1.0	-47.89	316.13	-2.68	-50.57
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)OC	REAL250004971129	1	39	0.0	-45.52	317.19	-2.41	-47.93
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004971130	0	42	0.0	-66.03	329.51	0.95	-65.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004971131	0	42	0.0	-42.31	332.92	0.90	-41.41
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004971132	0	42	0.0	-41.49	330.22	0.85	-40.64
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004971133	0	40	0.0	-49.62	317.04	-1.82	-51.44
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004971134	0	37	0.0	-49.39	302.75	-0.57	-49.96
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004971135	0	35	0.0	-66.47	296.72	-1.53	-68.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004971136	0	44	0.0	-55.50	337.07	0.70	-54.80
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004971137	0	42	0.0	-46.25	330.88	0.41	-45.84
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004971137	1	41	-1.0	-46.51	325.12	0.05	-46.46
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004971138	0	35	-1.0	-57.79	303.24	-1.59	-59.38
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004971139	0	42	0.0	-67.05	330.79	-0.06	-67.11
CCOCCC(N)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971140	0	41	-1.0	-49.54	339.21	-1.88	-51.42
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004971141	0	42	0.0	-42.00	332.16	0.88	-41.12
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004971142	0	40	0.0	-67.28	324.12	-2.14	-69.42
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971143	0	39	0.0	-52.79	324.98	0.92	-51.87
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004971144	0	42	0.0	-50.91	327.45	1.14	-49.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004971145	0	44	0.0	-42.79	335.92	0.40	-42.39
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004971145	1	43	-1.0	-50.22	334.13	0.14	-50.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004971146	0	42	0.0	-68.83	330.52	0.08	-68.75
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004971147	0	41	-1.0	-50.86	332.22	1.31	-49.55
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004971148	0	38	0.0	-83.61	324.52	-1.16	-84.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004971149	0	32	-1.0	-50.91	277.74	-1.25	-52.16
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004971150	0	34	-1.0	-53.67	302.55	-2.33	-56.00
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004971150	1	35	0.0	-83.58	306.02	-1.92	-85.50
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004971151	0	39	0.0	-60.45	312.62	-0.63	-61.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)SC	REAL250004971152	0	39	0.0	-38.19	324.25	-0.27	-38.46
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004971152	1	38	-1.0	-44.01	322.64	-0.58	-44.59
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004971153	0	37	0.0	-67.98	307.38	-0.46	-68.44
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004971154	0	32	-1.0	-50.94	277.77	-1.25	-52.19
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CCCON	REAL250004971155	0	35	-1.0	-49.61	299.99	-1.53	-51.14
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004971156	0	44	0.0	-42.83	343.07	0.58	-42.25
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004971157	0	40	0.0	-48.34	314.21	-0.33	-48.67
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004971157	1	39	-1.0	-46.48	313.13	-1.55	-48.03
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004971158	0	36	0.0	-68.78	309.44	-3.08	-71.86
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004971158	1	36	0.0	-85.47	309.37	-3.06	-88.53
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004971158	1	35	-1.0	-46.66	305.98	-3.48	-50.14
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004971159	0	42	0.0	-38.51	327.79	1.44	-37.07
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250004971160	0	35	-1.0	-44.41	298.63	-3.67	-48.08
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC	REAL250004971160	1	36	0.0	-39.87	301.24	-3.26	-43.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004971161	0	41	0.0	-41.26	318.16	-0.08	-41.34
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004971162	0	41	0.0	-42.40	321.09	-0.20	-42.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004971163	0	42	0.0	-38.70	327.88	1.44	-37.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004971164	0	40	0.0	-47.04	324.21	0.64	-46.40
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004971165	0	44	0.0	-44.04	342.96	0.43	-43.61
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004971166	0	42	0.0	-66.84	327.57	1.15	-65.69
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004971167	0	35	-1.0	-51.34	293.90	-0.52	-51.86
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004971168	0	40	0.0	-65.98	320.36	0.96	-65.02
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004971169	0	40	0.0	-44.97	311.79	-2.11	-47.08
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971170	0	38	0.0	-42.50	304.43	-0.70	-43.20
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971171	0	38	0.0	-42.26	304.36	-0.70	-42.96
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004971172	0	39	0.0	-54.85	311.31	-0.57	-55.42
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004971173	0	38	0.0	-74.51	313.36	-2.76	-77.27
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971174	0	38	-1.0	-44.82	331.41	-0.51	-45.33
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004971175	0	31	-1.0	-42.25	272.33	-2.54	-44.79
CCOCC(N)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971176	0	38	-1.0	-46.53	319.94	-2.62	-49.15
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971177	0	37	-1.0	-48.65	305.20	-1.14	-49.79
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)C1CC1	REAL250004971177	1	38	0.0	-45.10	308.29	-0.81	-45.91
CCN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004971178	0	42	0.0	-55.39	326.70	0.83	-54.56
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004971179	0	38	0.0	-68.76	311.90	-1.01	-69.77
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004971180	0	39	0.0	-47.65	312.12	-0.13	-47.78
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004971181	0	40	0.0	-58.14	317.83	-0.24	-58.38
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004971182	0	40	0.0	-72.41	318.03	0.92	-71.49
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004971183	0	40	0.0	-67.48	323.04	-2.21	-69.69
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004971184	0	40	0.0	-69.26	316.03	1.13	-68.13
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004971185	0	39	0.0	-66.23	314.33	-0.63	-66.86
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004971186	0	40	0.0	-70.17	327.20	0.32	-69.85
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004971187	0	36	-1.0	-53.96	310.24	-1.48	-55.44
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004971187	1	37	0.0	-70.23	313.72	0.02	-70.21
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004971188	0	42	0.0	-57.95	327.83	0.69	-57.26
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004971189	0	42	0.0	-64.56	332.69	-0.07	-64.63
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004971190	0	40	0.0	-51.84	314.64	0.83	-51.01
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004971191	0	40	0.0	-56.02	321.72	0.84	-55.18
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004971192	0	39	0.0	-78.19	320.67	-0.41	-78.60
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004971193	0	39	0.0	-69.97	321.63	-0.36	-70.33
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004971194	0	37	0.0	-76.71	306.20	-0.43	-77.14
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004971195	0	37	0.0	-58.49	301.35	0.27	-58.22
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(F)(F)C1	REAL250004971196	0	36	0.0	-43.94	303.76	-0.80	-44.74
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004971196	1	35	-1.0	-43.41	300.42	-1.05	-44.46
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004971197	0	39	-1.0	-47.45	315.83	-2.00	-49.45
CCN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004971198	0	40	0.0	-41.44	313.57	0.91	-40.53
CCN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004971199	0	39	0.0	-57.50	312.31	0.33	-57.17
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971200	0	37	-1.0	-45.93	319.59	-2.05	-47.98
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971200	1	38	0.0	-48.32	319.99	-1.53	-49.85
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971201	0	37	-1.0	-49.33	318.08	-2.09	-51.42
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971201	1	38	0.0	-46.11	320.64	-1.78	-47.89
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971202	0	38	0.0	-44.04	321.08	-1.43	-45.47
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971203	0	36	0.0	-42.35	306.62	-0.86	-43.21
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971204	0	38	0.0	-44.86	321.08	-1.43	-46.29
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)[C@H]2C[C@H]21	REAL250004971205	0	37	0.0	-71.51	317.39	-1.33	-72.84
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C12CCC1CC[NH2+]2	REAL250004971206	0	37	0.0	-48.45	311.25	-0.36	-48.81
CN1C=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C(N)=N1	REAL250004971207	0	32	-1.0	-52.66	298.53	-2.06	-54.72
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C12CC(C1)C[NH2+]2	REAL250004971208	0	34	0.0	-48.70	296.60	-1.31	-50.01
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C12CCC(C[NH2+]1)C2	REAL250004971209	0	37	0.0	-46.95	311.59	-0.74	-47.69
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971210	0	35	-1.0	-45.65	315.17	-2.01	-47.66
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971210	1	36	0.0	-47.90	316.30	-1.71	-49.61
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971211	0	36	0.0	-57.61	302.31	-1.26	-58.87
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CCC[NH2+]CC1	REAL250004971212	0	37	0.0	-72.57	311.30	-0.19	-72.76
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971213	0	35	0.0	-68.81	299.15	-2.42	-71.23
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004971214	0	33	0.0	-50.04	293.62	-2.55	-52.59
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971215	0	35	0.0	-43.17	294.16	-2.37	-45.54
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971216	0	34	0.0	-78.33	301.27	-1.98	-80.31
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971217	0	36	0.0	-47.27	308.14	-1.55	-48.82
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971218	0	36	0.0	-61.17	311.35	-0.85	-62.02
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=CO1	REAL250004971219	0	33	0.0	-77.80	306.23	-2.64	-80.44
NCC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=CO1	REAL250004971219	1	32	-1.0	-53.57	302.76	-3.05	-56.62
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971220	0	32	-1.0	-48.66	293.40	-2.57	-51.23
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971221	0	36	0.0	-69.92	311.66	-3.09	-73.01
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004971222	0	36	0.0	-61.06	312.10	-1.77	-62.83
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CCN3C=CN=N3)(C1)C2	REAL250004971223	0	37	0.0	-82.29	322.39	-1.27	-83.56
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971224	0	36	0.0	-71.12	311.51	-1.84	-72.96
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971225	0	36	0.0	-43.10	302.11	-1.80	-44.90
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971226	0	33	0.0	-59.13	290.38	-2.44	-61.57
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004971227	0	34	0.0	-46.13	292.14	-1.22	-47.35
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971228	0	34	0.0	-49.65	293.28	-2.70	-52.35
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004971229	0	34	0.0	-44.47	290.67	-1.22	-45.69
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004971230	0	37	0.0	-36.77	302.16	0.21	-36.56
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004971231	0	37	0.0	-59.97	305.53	-0.95	-60.92
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004971232	0	37	0.0	-47.48	312.02	-0.22	-47.70
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CCC[NH2+]1	REAL250004971233	0	33	0.0	-43.57	286.15	-1.61	-45.18
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CC[NH2+]CC1	REAL250004971234	0	36	0.0	-66.12	305.06	-1.03	-67.15
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=C1	REAL250004971235	0	32	-1.0	-54.33	297.26	-0.90	-55.23
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C=C1	REAL250004971236	0	32	-1.0	-54.84	297.14	-0.88	-55.72
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971237	0	32	0.0	-66.98	285.48	-3.03	-70.01
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CCC[NH2+]C1	REAL250004971238	0	36	0.0	-60.45	304.95	-1.06	-61.51
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971239	0	34	-1.0	-48.46	295.01	-2.42	-50.88
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971239	1	35	0.0	-47.22	297.20	-2.43	-49.65
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971240	0	37	-1.0	-45.87	319.56	-2.03	-47.90
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971240	1	38	0.0	-46.62	320.64	-1.78	-48.40
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971241	0	35	0.0	-72.00	306.98	-2.24	-74.24
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971242	0	32	-1.0	-50.95	294.15	-7.21	-58.16
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971243	0	31	-1.0	-48.88	278.90	-3.37	-52.25
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971243	1	32	0.0	-46.25	282.00	-3.04	-49.29
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971244	0	32	-1.0	-50.59	292.55	-0.60	-51.19
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971245	0	37	-1.0	-45.67	311.50	-1.91	-47.58
NC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCCC1	REAL250004971246	0	35	-1.0	-50.77	301.87	-2.15	-52.92
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCCC1	REAL250004971246	1	36	0.0	-51.54	305.87	-1.96	-53.50
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971247	0	38	0.0	-74.00	328.47	-1.46	-75.46
NC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004971248	0	29	-1.0	-47.32	269.89	-3.25	-50.57
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971249	0	32	0.0	-56.68	285.72	-1.95	-58.63
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004971250	0	34	0.0	-43.89	296.16	-0.96	-44.85
CC(N)(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CC1	REAL250004971251	0	35	-1.0	-50.32	304.35	-1.82	-52.14
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CC1	REAL250004971251	1	36	0.0	-49.11	307.98	-1.48	-50.59
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971252	0	32	0.0	-45.60	281.13	-3.00	-48.60
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971253	0	37	-1.0	-49.85	316.58	-2.04	-51.89
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971253	1	38	0.0	-48.04	318.93	-1.66	-49.70
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CC[NH2+]C1	REAL250004971254	0	33	0.0	-55.61	286.24	-1.82	-57.43
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971255	0	33	0.0	-67.60	301.39	-5.96	-73.56
NCC(=O)NCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971255	1	32	-1.0	-47.26	298.09	-6.37	-53.63
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971256	0	36	0.0	-43.53	317.52	-0.10	-43.63
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971257	0	36	0.0	-53.24	317.39	-0.38	-53.62
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971258	0	35	0.0	-41.67	303.01	-1.14	-42.81
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971259	0	38	0.0	-53.38	324.57	-0.57	-53.95
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971260	0	33	0.0	-41.58	295.83	-0.94	-42.52
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@H]1CCCC[NH2+]1	REAL250004971261	0	36	0.0	-42.27	305.07	-0.76	-43.03
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971262	0	32	0.0	-43.81	281.05	-1.97	-45.78
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971263	0	34	-1.0	-46.06	296.10	-2.73	-48.79
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971263	1	35	0.0	-46.88	298.10	-2.09	-48.97
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1CCC[NH2+]1	REAL250004971264	0	33	0.0	-43.34	286.89	-1.60	-44.94
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1CCCC[NH2+]1	REAL250004971265	0	36	0.0	-42.28	305.51	-0.85	-43.13
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971266	0	34	-1.0	-48.64	295.01	-2.42	-51.06
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971266	1	35	0.0	-46.34	298.10	-2.10	-48.44
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971267	0	37	-1.0	-45.53	315.06	-1.74	-47.27
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971267	1	38	0.0	-46.50	316.13	-1.46	-47.96
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004971268	0	34	0.0	-70.54	298.96	-0.98	-71.52
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971269	0	36	0.0	-41.90	306.38	-0.80	-42.70
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1C[NH2+]CCO1	REAL250004971270	0	34	0.0	-64.52	297.12	-2.33	-66.85
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CNCCO1	REAL250004971270	1	33	-1.0	-51.71	293.95	-3.69	-55.40
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971271	0	32	0.0	-43.55	285.85	-1.65	-45.20
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971272	0	33	0.0	-66.30	290.34	-2.62	-68.92
CCCC(N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971273	0	34	-1.0	-45.73	302.35	-2.57	-48.30
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971273	1	35	0.0	-47.15	303.49	-2.27	-49.42
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CSCN1	REAL250004971274	0	30	-1.0	-47.65	285.38	-2.98	-50.63
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CSC[NH2+]1	REAL250004971274	1	31	0.0	-41.33	285.99	-1.77	-43.10
COCCC(N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971275	0	35	-1.0	-46.48	314.53	-4.28	-50.76
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971275	1	36	0.0	-49.57	315.66	-3.98	-53.55
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971276	0	32	0.0	-43.82	281.05	-1.97	-45.79
CCCCC(N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971277	0	37	-1.0	-48.81	321.90	-1.82	-50.63
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971277	1	38	0.0	-47.13	324.99	-1.49	-48.62
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971278	0	32	0.0	-62.24	281.37	-3.14	-65.38
CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC[NH2+]C1	REAL250004971279	0	36	0.0	-57.18	305.60	-1.31	-58.49
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971280	0	32	0.0	-44.74	281.13	-3.00	-47.74
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971281	0	32	0.0	-45.61	281.13	-3.00	-48.61
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971282	0	38	0.0	-44.62	316.23	-1.68	-46.30
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C=N1	REAL250004971283	0	31	-1.0	-52.20	292.12	-1.81	-54.01
NC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCC1	REAL250004971284	0	32	-1.0	-49.87	284.38	-2.76	-52.63
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCC1	REAL250004971284	1	33	0.0	-51.39	287.68	-2.47	-53.86
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1COCCN1	REAL250004971285	0	33	-1.0	-47.91	293.93	-4.49	-52.40
CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCC[NH2+]1	REAL250004971286	0	36	0.0	-46.84	305.49	-1.05	-47.89
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1COCCN1	REAL250004971287	0	33	-1.0	-47.56	293.24	-4.55	-52.11
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971288	0	33	0.0	-63.77	297.78	-3.47	-67.24
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971289	0	38	0.0	-63.12	319.84	-1.86	-64.98
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971290	0	35	0.0	-65.55	303.45	-2.30	-67.85
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971291	0	35	0.0	-43.29	296.40	-2.42	-45.71
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)O1	REAL250004971292	0	33	0.0	-79.74	305.92	-2.63	-82.37
NCC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)O1	REAL250004971292	1	32	-1.0	-52.47	302.45	-3.04	-55.51
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C12CCC(CC1)[NH2+]2	REAL250004971293	0	37	0.0	-45.32	310.11	-0.73	-46.05
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1(F)CC[NH2+]C1	REAL250004971294	0	33	0.0	-57.30	292.34	-1.78	-59.08
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971295	0	31	-1.0	-45.61	280.86	-3.34	-48.95
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971295	1	32	0.0	-46.67	281.99	-3.04	-49.71
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CC1	REAL250004971296	0	36	0.0	-43.71	306.88	-1.25	-44.96
COCC(N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971297	0	32	-1.0	-45.26	293.83	-5.11	-50.37
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1C[NH2+]CC12CC2	REAL250004971298	0	37	0.0	-60.12	317.01	-0.66	-60.78
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971299	0	31	-1.0	-47.81	291.19	-3.13	-50.94
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971300	0	38	0.0	-69.33	310.42	-1.90	-71.23
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CC12CC[NH2+]C2	REAL250004971301	0	37	0.0	-65.98	316.12	-0.43	-66.41
CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C[NH2+]C1	REAL250004971302	0	33	0.0	-55.91	288.73	-2.10	-58.01
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971303	0	33	0.0	-63.46	296.30	-3.74	-67.20
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971304	0	31	0.0	-45.49	291.59	-1.16	-46.65
C#CCNCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971304	1	30	-1.0	-49.18	288.61	-2.52	-51.70
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971305	0	32	-1.0	-48.68	297.44	-1.93	-50.61
CN1N=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C=C1N	REAL250004971306	0	32	-1.0	-58.87	300.65	-2.45	-61.32
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971307	0	38	0.0	-42.92	325.13	-0.21	-43.13
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCC1	REAL250004971308	0	36	0.0	-48.05	303.60	-0.77	-48.82
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971309	0	35	0.0	-42.10	302.73	-1.13	-43.23
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971310	0	38	0.0	-41.80	324.23	-0.37	-42.17
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971311	0	36	0.0	-40.14	312.72	-0.41	-40.55
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971312	0	36	0.0	-65.21	306.52	-1.03	-66.24
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1C[NH2+]CCO1	REAL250004971313	0	34	0.0	-64.48	297.14	-2.33	-66.81
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1CNCCO1	REAL250004971313	1	33	-1.0	-51.61	293.94	-3.69	-55.30
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=N1	REAL250004971314	0	31	-1.0	-56.40	293.17	-1.91	-58.31
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCC1	REAL250004971315	0	36	0.0	-46.03	305.95	-1.89	-47.92
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971316	0	35	-1.0	-48.74	311.97	-1.86	-50.60
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971316	1	36	0.0	-45.95	315.10	-1.53	-47.48
NC1=CN=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C=N1	REAL250004971317	0	30	-1.0	-54.82	287.90	-3.79	-58.61
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@H]1C[NH2+]CCO1	REAL250004971318	0	34	0.0	-63.54	297.13	-2.33	-65.87
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@H]1CNCCO1	REAL250004971318	1	33	-1.0	-51.61	293.94	-3.69	-55.30
NC(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CCC1	REAL250004971319	0	35	-1.0	-46.02	307.33	-2.06	-48.08
[NH3+]C(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CCC1	REAL250004971319	1	36	0.0	-47.12	309.86	-1.70	-48.82
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971320	0	35	0.0	-57.25	303.11	-1.26	-58.51
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971321	0	35	0.0	-44.78	297.31	-1.28	-46.06
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971322	0	33	0.0	-65.96	289.71	-2.65	-68.61
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971323	0	35	0.0	-63.22	297.66	-2.51	-65.73
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)N=C1	REAL250004971324	0	31	-1.0	-57.92	293.03	-2.78	-60.70
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971325	0	38	0.0	-66.92	328.72	-0.36	-67.28
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1CSCN1	REAL250004971326	0	30	-1.0	-43.58	283.45	-3.16	-46.74
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1CSC[NH2+]1	REAL250004971326	1	31	0.0	-42.17	288.14	-1.75	-43.92
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971327	0	36	0.0	-45.63	302.00	-0.98	-46.61
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971328	0	32	-1.0	-49.38	296.64	-7.23	-56.61
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971329	0	34	0.0	-43.55	293.24	-4.43	-47.98
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971330	0	36	0.0	-43.44	314.03	-3.87	-47.31
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1C2CCC[NH2+]C21	REAL250004971331	0	37	0.0	-59.76	313.82	-0.28	-60.04
NC(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CC1	REAL250004971332	0	32	-1.0	-46.16	287.96	-2.40	-48.56
[NH3+]C(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CC1	REAL250004971332	1	33	0.0	-49.45	289.55	-2.31	-51.76
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971333	0	35	0.0	-68.44	302.65	-2.52	-70.96
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971334	0	32	0.0	-43.89	281.06	-1.97	-45.86
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004971335	0	33	0.0	-49.36	292.33	-1.24	-50.60
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971336	0	37	-1.0	-48.72	321.92	-1.82	-50.54
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971336	1	38	0.0	-47.15	324.99	-1.49	-48.64
NC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=CC=N1	REAL250004971337	0	31	-1.0	-50.60	292.51	-1.79	-52.39
CC1(C(N)C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004971338	0	35	-1.0	-45.63	303.74	-1.70	-47.33
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971339	0	36	0.0	-67.72	306.72	-2.03	-69.75
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CC[NH2+]C1	REAL250004971340	0	31	0.0	-65.81	281.18	-1.89	-67.70
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CCC[NH2+]C1	REAL250004971341	0	34	0.0	-64.70	296.37	-0.99	-65.69
C=CCC(N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971342	0	32	-1.0	-45.46	294.17	-2.82	-48.28
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971342	1	33	0.0	-46.85	295.23	-2.50	-49.35
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971343	0	32	-1.0	-51.24	286.15	-6.35	-57.59
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971344	0	32	-1.0	-51.24	286.15	-6.35	-57.59
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@H]1CCC[NH2+]C1	REAL250004971345	0	36	0.0	-58.74	305.10	-1.07	-59.81
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C=CO1	REAL250004971346	0	33	0.0	-55.10	302.33	-2.74	-57.84
NCC1=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C=CO1	REAL250004971346	1	32	-1.0	-53.67	298.87	-3.15	-56.82
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971347	0	33	0.0	-75.02	308.51	-2.45	-77.47
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CC1	REAL250004971348	0	36	0.0	-43.69	306.88	-1.25	-44.94
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C1CC1	REAL250004971349	0	36	0.0	-42.94	307.38	-1.27	-44.21
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)OC=C1	REAL250004971350	0	33	0.0	-52.89	300.70	-2.80	-55.69
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971351	0	37	-1.0	-50.16	309.30	-2.21	-52.37
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971351	1	38	0.0	-48.08	311.38	-1.89	-49.97
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971352	0	36	0.0	-67.87	318.73	-3.63	-71.50
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1[NH2+]CCC12CC2	REAL250004971353	0	37	0.0	-44.67	314.94	-0.19	-44.86
NC1=CN(CC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)N=C1	REAL250004971354	0	32	-1.0	-54.44	300.39	-2.88	-57.32
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971355	0	36	0.0	-66.88	314.41	-1.83	-68.71
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971356	0	36	0.0	-71.04	311.11	-1.91	-72.95
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CCC1	REAL250004971357	0	36	0.0	-52.97	306.30	-2.09	-55.06
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971358	0	38	0.0	-64.46	321.90	-1.48	-65.94
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC1	REAL250004971359	0	36	0.0	-63.98	312.38	-1.58	-65.56
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971360	0	35	0.0	-54.36	307.40	-1.10	-55.46
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971361	0	35	-1.0	-48.00	311.34	-4.14	-52.14
NC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC=CC1	REAL250004971362	0	33	-1.0	-47.63	294.51	-2.29	-49.92
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC=CC1	REAL250004971362	1	34	0.0	-50.23	297.94	-2.03	-52.26
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971363	0	32	0.0	-68.01	291.95	-2.98	-70.99
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=N1	REAL250004971364	0	32	-1.0	-57.87	298.44	-3.07	-60.94
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971365	0	36	0.0	-53.96	320.20	-0.54	-54.50
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971366	0	29	-1.0	-50.22	273.67	-2.84	-53.06
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971367	0	36	0.0	-62.63	307.83	-2.10	-64.73
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCN3C=CN=N3)C[C@@H]12	REAL250004971368	0	34	0.0	-67.76	302.62	-1.90	-69.66
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971369	0	29	-1.0	-50.34	273.67	-2.84	-53.18
NOCCCC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971370	0	32	-1.0	-49.95	295.21	-2.99	-52.94
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=C1	REAL250004971371	0	33	0.0	-69.88	304.68	-4.51	-74.39
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=NN1	REAL250004971371	1	33	0.0	-85.59	304.57	-4.51	-90.10
NCC1=NNC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)=C1	REAL250004971371	1	32	-1.0	-48.10	301.21	-4.91	-53.01
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971372	0	32	-1.0	-45.26	293.83	-5.11	-50.37
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971373	0	38	0.0	-43.30	313.32	-1.58	-44.88
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971374	0	38	0.0	-42.51	313.73	-1.59	-44.10
CC12CC(C(=O)[N-]S(=O)(=O)CCN3C=CN=N3)(C1)[NH2+]C2	REAL250004971375	0	37	0.0	-48.21	318.42	-0.84	-49.05
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971376	0	32	-1.0	-51.85	289.12	-2.09	-53.94
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CCN1C=CN=N1)C[NH2+]C2	REAL250004971377	0	37	0.0	-66.21	315.56	-0.52	-66.73
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971378	0	35	0.0	-43.86	299.58	-2.20	-46.06
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971379	0	35	0.0	-44.63	299.58	-2.20	-46.83
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971380	0	36	0.0	-55.21	306.50	-2.05	-57.26
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971381	0	28	-1.0	-43.12	266.71	-4.03	-47.15
CCOCC(N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971382	0	35	-1.0	-47.35	315.17	-4.08	-51.43
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971383	0	34	-1.0	-48.82	300.42	-2.60	-51.42
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971383	1	35	0.0	-47.13	303.50	-2.27	-49.40
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971384	0	35	0.0	-70.42	307.82	-2.46	-72.88
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971385	0	36	0.0	-47.38	307.30	-1.59	-48.97
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=CN=N1	REAL250004971386	0	30	0.0	-63.73	274.33	-3.07	-66.80
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971387	0	37	0.0	-60.08	313.00	-1.73	-61.81
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004971388	0	37	0.0	-67.79	312.30	-0.65	-68.44
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1=CC[NH2+]CCC1	REAL250004971389	0	37	0.0	-69.02	311.20	-0.34	-69.36
CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC([NH3+])C1	REAL250004971390	0	36	0.0	-67.20	309.54	-2.09	-69.29
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C1	REAL250004971391	0	37	0.0	-71.11	321.42	-1.19	-72.30
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)CC=CC1	REAL250004971392	0	37	0.0	-52.64	312.32	-0.71	-53.35
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1CC[NH2+]C12CC2	REAL250004971393	0	37	0.0	-56.79	316.93	-0.64	-57.43
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCN3C=CN=N3)C[C@H]12	REAL250004971394	0	34	0.0	-76.02	301.34	-1.87	-77.89
O=C([N-]S(=O)(=O)CCN1C=CN=N1)C1C=CC[NH2+]C1	REAL250004971395	0	34	0.0	-59.41	296.55	-1.19	-60.60
O=C([N-]S(=O)(=O)CCN1C=CN=N1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004971396	0	37	0.0	-42.75	308.96	-0.57	-43.32
CC1CC(C(=O)[N-]S(=O)(=O)CCN2C=CN=N2)C[NH2+]1	REAL250004971397	0	36	0.0	-54.38	307.22	-1.11	-55.49
CC(N)C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004971398	0	41	0.0	-9.98	292.43	1.05	-8.93
CC1(C)[C@@H]2CCC13CS(=O)(=O)N(C(=O)CON)[C@H]3C2	REAL250004971399	0	39	0.0	-14.20	291.57	1.67	-12.53
C[NH2+]CC(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004971400	0	42	1.0	-38.10	303.07	2.59	-35.51
C[C@@H](N)C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004971401	0	41	0.0	-10.13	293.49	0.97	-9.16
C[C@H](N)C(=O)N1[C@H]2C[C@H]3CCC2(CS1(=O)=O)C3(C)C	REAL250004971402	0	41	0.0	-11.68	292.78	1.07	-10.61
CC1(C)[C@@H]2CCC13CS(=O)(=O)N(C(=O)[C@@H]1C[C@H]1[NH3+])[C@H]3C2	REAL250004971403	0	43	1.0	-46.77	311.69	2.06	-44.71
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971404	0	32	0.0	-70.13	292.93	-1.79	-71.92
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC=N2)CC1	REAL250004971405	0	30	0.0	-51.04	286.48	-1.90	-52.94
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971406	0	32	0.0	-63.17	287.60	-2.01	-65.18
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971407	0	30	0.0	-59.64	283.35	-1.75	-61.39
O=C([N-]S(=O)(=O)C1=CC(Cl)=CC=N1)C1CCC[NH2+]1	REAL250004971408	0	30	0.0	-43.79	279.89	-1.03	-44.82
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971409	0	29	0.0	-67.98	279.22	-2.44	-70.42
CC(N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971410	0	25	-1.0	-50.15	254.01	-3.59	-53.74
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971410	1	26	0.0	-48.23	257.28	-3.26	-51.49
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971411	0	31	-1.0	-47.80	289.48	-2.15	-49.95
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971411	1	32	0.0	-47.39	290.56	-1.85	-49.24
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971412	0	32	0.0	-73.29	300.72	-1.65	-74.94
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971413	0	28	-1.0	-50.39	271.89	-2.73	-53.12
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971413	1	29	0.0	-46.90	274.98	-2.40	-49.30
NOCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971414	0	23	-1.0	-51.36	246.50	-2.82	-54.18
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971415	0	26	0.0	-45.32	257.91	-1.90	-47.22
NC1(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC=N2)CC1	REAL250004971416	0	26	-1.0	-48.69	263.64	-2.67	-51.36
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971417	0	29	0.0	-57.34	279.46	-1.36	-58.70
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971418	0	29	0.0	-45.41	274.91	-2.38	-47.79
O=C([N-]S(=O)(=O)C1=CC(Cl)=CC=N1)C1CC[NH2+]C1	REAL250004971419	0	30	0.0	-56.85	279.19	-1.17	-58.02
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971420	0	32	0.0	-41.75	296.76	-0.55	-42.30
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971421	0	30	0.0	-41.61	288.81	-0.29	-41.90
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971422	0	25	-1.0	-49.73	252.91	-3.48	-53.21
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971422	1	26	0.0	-48.14	256.53	-3.21	-51.35
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971423	0	29	0.0	-44.26	274.04	-1.35	-45.61
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971424	0	31	-1.0	-50.18	288.00	-1.79	-51.97
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971424	1	32	0.0	-47.05	290.18	-1.78	-48.83
O=C([N-]S(=O)(=O)C1=CC(Cl)=CC=N1)[C@@H]1CCC[NH2+]1	REAL250004971425	0	30	0.0	-44.48	280.31	-1.03	-45.51
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971426	0	25	-1.0	-50.01	253.21	-3.53	-53.54
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971426	1	26	0.0	-48.11	256.13	-3.14	-51.25
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971427	0	31	-1.0	-47.67	288.69	-2.09	-49.76
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971427	1	32	0.0	-47.59	289.78	-1.79	-49.38
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971428	0	29	0.0	-43.55	279.59	-1.05	-44.60
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC=N2)C1	REAL250004971429	0	30	0.0	-67.93	284.06	-2.02	-69.95
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971430	0	31	-1.0	-50.58	294.15	-2.01	-52.59
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971430	1	32	0.0	-47.08	297.23	-1.68	-48.76
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971431	0	29	0.0	-44.22	274.79	-1.40	-45.62
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971432	0	29	0.0	-63.45	275.11	-2.55	-66.00
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971433	0	29	0.0	-45.31	274.13	-2.33	-47.64
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971434	0	29	0.0	-45.34	274.11	-2.32	-47.66
NC1(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC=N2)CCC1	REAL250004971435	0	29	-1.0	-49.05	279.53	-2.19	-51.24
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC=N2)CCC1	REAL250004971435	1	30	0.0	-50.73	281.48	-1.91	-52.64
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971436	0	30	0.0	-63.96	291.55	-2.76	-66.72
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971437	0	32	0.0	-66.52	297.19	-1.70	-68.22
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971438	0	32	0.0	-43.35	290.11	-1.76	-45.11
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971439	0	28	-1.0	-47.14	273.85	-2.70	-49.84
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971439	1	29	0.0	-46.60	274.98	-2.40	-49.00
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971440	0	29	-1.0	-46.38	287.57	-4.52	-50.90
CC1(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC=N2)C[NH2+]C1	REAL250004971441	0	30	0.0	-56.44	282.49	-1.51	-57.95
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971442	0	30	0.0	-65.84	286.27	-2.96	-68.80
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971443	0	28	0.0	-45.32	285.34	-0.56	-45.88
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971443	1	27	-1.0	-50.30	282.36	-1.93	-52.23
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971444	0	32	0.0	-42.38	296.47	-0.56	-42.94
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971445	0	32	0.0	-58.40	296.86	-0.67	-59.07
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971446	0	32	0.0	-45.20	291.04	-0.70	-45.90
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC=N2)C1	REAL250004971447	0	30	0.0	-66.78	282.71	-2.01	-68.79
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971448	0	32	0.0	-64.49	291.40	-1.92	-66.41
NC(C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1)C1CC1	REAL250004971449	0	29	-1.0	-51.18	279.36	-1.78	-52.96
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1)C1CC1	REAL250004971449	1	30	0.0	-46.94	285.66	-1.51	-48.45
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971450	0	32	0.0	-69.78	296.39	-1.92	-71.70
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971451	0	29	0.0	-44.17	274.04	-1.34	-45.51
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(Cl)=CC=N2)CC1	REAL250004971452	0	30	0.0	-48.83	284.75	-0.42	-49.25
O=C([N-]S(=O)(=O)C1=CC(Cl)=CC=N1)C1=CC[NH2+]C1	REAL250004971453	0	28	0.0	-66.50	274.18	-1.28	-67.78
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971454	0	29	-1.0	-50.08	286.91	-2.26	-52.34
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971454	1	30	0.0	-44.31	290.05	-1.93	-46.24
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971455	0	29	-1.0	-53.38	279.14	-5.71	-59.09
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971456	0	29	-1.0	-53.38	279.14	-5.71	-59.09
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971457	0	32	0.0	-55.22	301.14	-0.51	-55.73
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971458	0	29	0.0	-68.13	285.69	-2.40	-70.53
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971459	0	26	-1.0	-51.39	266.64	-2.07	-53.46
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971460	0	26	-1.0	-51.34	266.66	-2.07	-53.41
NOCCCC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971461	0	29	-1.0	-51.27	288.95	-2.40	-53.67
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971462	0	29	-1.0	-48.10	286.29	-4.41	-52.51
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971463	0	29	-1.0	-53.28	282.87	-1.38	-54.66
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971464	0	32	0.0	-44.79	292.57	-1.52	-46.31
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971465	0	32	0.0	-44.19	292.56	-1.52	-45.71
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971466	0	25	-1.0	-45.71	259.16	-3.39	-49.10
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971467	0	31	-1.0	-47.15	295.35	-1.93	-49.08
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971467	1	32	0.0	-46.91	296.47	-1.63	-48.54
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC(Cl)=CC=N1	REAL250004971468	0	27	0.0	-64.97	267.32	-2.44	-67.41
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971469	0	37	0.0	-73.91	310.78	-0.30	-74.21
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)CC1	REAL250004971470	0	35	0.0	-54.37	305.25	-0.44	-54.81
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971471	0	37	0.0	-46.78	305.79	-0.26	-47.04
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971472	0	35	0.0	-63.28	302.00	-0.30	-63.58
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1CCC[NH2+]1	REAL250004971473	0	35	0.0	-46.69	297.77	0.47	-46.22
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971474	0	34	0.0	-71.81	297.11	-0.95	-72.76
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971475	0	30	-1.0	-51.70	271.86	-2.09	-53.79
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971475	1	31	0.0	-50.84	274.78	-1.70	-52.54
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971476	0	36	-1.0	-56.24	305.78	-0.66	-56.90
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971476	1	37	0.0	-50.11	308.42	-0.35	-50.46
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971477	0	37	0.0	-77.36	318.60	-0.16	-77.52
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971478	0	33	-1.0	-52.05	292.50	-1.27	-53.32
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971478	1	34	0.0	-49.57	293.63	-0.97	-50.54
NOCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971479	0	28	-1.0	-56.26	264.39	-1.33	-57.59
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971480	0	31	0.0	-48.03	275.80	-0.41	-48.44
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)CC1	REAL250004971481	0	31	-1.0	-55.33	281.11	-1.17	-56.50
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971482	0	34	0.0	-60.84	297.35	0.14	-60.70
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971483	0	34	0.0	-48.31	292.76	-0.88	-49.19
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1CC[NH2+]C1	REAL250004971484	0	35	0.0	-63.13	298.82	0.25	-62.88
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971485	0	37	0.0	-44.49	314.65	0.96	-43.53
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971486	0	35	0.0	-44.48	307.45	1.15	-43.33
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971487	0	30	-1.0	-54.69	271.55	-2.04	-56.73
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971487	1	31	0.0	-50.81	274.80	-1.71	-52.52
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971488	0	34	0.0	-46.96	292.67	0.10	-46.86
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971489	0	36	-1.0	-55.31	306.60	-0.34	-55.65
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971489	1	37	0.0	-49.66	309.75	-0.03	-49.69
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)[C@@H]1CCC[NH2+]1	REAL250004971490	0	35	0.0	-47.65	298.94	0.42	-47.23
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971491	0	30	-1.0	-51.74	271.87	-2.10	-53.84
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971491	1	31	0.0	-51.13	275.16	-1.77	-52.90
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971492	0	36	-1.0	-51.97	308.62	-0.33	-52.30
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971492	1	37	0.0	-50.37	308.42	-0.35	-50.72
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971493	0	34	0.0	-46.50	297.48	0.44	-46.06
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)C1	REAL250004971494	0	35	0.0	-71.80	301.92	-0.54	-72.34
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971495	0	36	-1.0	-52.24	313.99	-0.49	-52.73
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971495	1	37	0.0	-50.04	315.12	-0.19	-50.23
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971496	0	34	0.0	-46.96	292.68	0.09	-46.87
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971497	0	34	0.0	-66.86	293.00	-1.06	-67.92
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971498	0	34	0.0	-48.62	292.77	-0.89	-49.51
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971499	0	34	0.0	-48.32	292.77	-0.89	-49.21
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)CCC1	REAL250004971500	0	34	-1.0	-53.93	297.38	-0.70	-54.63
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)CCC1	REAL250004971500	1	35	0.0	-53.29	299.33	-0.41	-53.70
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971501	0	35	0.0	-67.79	309.41	-1.26	-69.05
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971502	0	37	0.0	-70.07	315.08	-0.21	-70.28
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971503	0	37	0.0	-64.87	307.67	-0.56	-65.43
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971504	0	33	-1.0	-55.44	290.52	-1.29	-56.73
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971504	1	34	0.0	-49.35	293.61	-0.96	-50.31
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971505	0	34	-1.0	-51.11	305.46	-3.03	-54.14
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)C[NH2+]C1	REAL250004971506	0	35	0.0	-59.62	300.36	-0.01	-59.63
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971507	0	35	0.0	-66.29	308.03	-1.53	-67.82
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971508	0	33	0.0	-48.31	303.23	0.94	-47.37
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971508	1	32	-1.0	-55.32	300.25	-0.44	-55.76
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971509	0	37	0.0	-45.16	314.36	0.93	-44.23
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971510	0	37	0.0	-61.70	314.74	0.82	-60.88
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971511	0	37	0.0	-48.15	308.93	0.79	-47.36
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)C1	REAL250004971512	0	35	0.0	-70.16	301.34	-0.56	-70.72
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971513	0	37	0.0	-68.06	309.29	-0.43	-68.49
NC(C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1CC1	REAL250004971514	0	34	-1.0	-53.04	303.38	-0.56	-53.60
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1CC1	REAL250004971514	1	35	0.0	-52.57	301.19	-0.25	-52.82
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971515	0	37	0.0	-73.67	314.28	-0.43	-74.10
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971516	0	34	0.0	-46.92	292.69	0.09	-46.83
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3NC=CC3=C2)CC1	REAL250004971517	0	35	0.0	-51.96	305.58	0.58	-51.38
O=C([N-]S(=O)(=O)C1=CC=C2NC=CC2=C1)C1=CC[NH2+]C1	REAL250004971518	0	33	0.0	-70.00	292.81	0.18	-69.82
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971519	0	34	-1.0	-51.80	305.77	-0.74	-52.54
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971519	1	35	0.0	-47.00	307.94	-0.44	-47.44
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971520	0	34	-1.0	-58.36	297.80	-4.28	-62.64
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971521	0	34	-1.0	-58.36	297.80	-4.28	-62.64
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971522	0	37	0.0	-58.53	319.03	0.99	-57.54
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971523	0	34	0.0	-72.01	303.58	-0.91	-72.92
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971524	0	31	-1.0	-57.53	284.61	-0.64	-58.17
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971525	0	31	-1.0	-57.64	284.61	-0.64	-58.28
NOCCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971526	0	34	-1.0	-56.28	306.84	-0.91	-57.19
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971527	0	34	-1.0	-51.06	305.47	-3.04	-54.10
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971528	0	34	-1.0	-58.06	300.76	0.11	-57.95
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971529	0	37	0.0	-47.71	311.22	-0.09	-47.80
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971530	0	37	0.0	-47.31	311.20	-0.08	-47.39
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971531	0	30	-1.0	-48.47	278.36	-1.96	-50.43
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971532	0	36	-1.0	-55.58	312.05	-0.53	-56.11
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971532	1	37	0.0	-49.80	315.11	-0.19	-49.99
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2NC=CC2=C1	REAL250004971533	0	32	0.0	-68.38	285.96	-0.99	-69.37
CC(C)C[C@H](C[NH3+])CC(=O)N1C(C)CCS1(=O)=O	REAL250004971534	0	43	1.0	-43.58	316.76	1.79	-41.79
CC1CCS(=O)(=O)N1C(=O)CC([NH3+])C1CCOCC1	REAL250004971535	0	42	1.0	-42.68	308.67	0.15	-42.53
CC1CCS(=O)(=O)N1C(=O)CC([NH3+])C1CCCCC1	REAL250004971536	0	44	1.0	-41.45	317.79	2.53	-38.92
CC1CCS(=O)(=O)N1C(=O)C1CC2CC([NH3+])C2C1	REAL250004971537	0	39	1.0	-49.59	282.31	1.64	-47.95
CC1CCS(=O)(=O)N1C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004971538	0	38	1.0	-35.09	285.85	2.19	-32.90
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004971539	0	36	1.0	-50.96	279.83	0.80	-50.16
CC1CCS(=O)(=O)N1C(=O)C1CC12CCC([NH3+])CC2	REAL250004971540	0	42	1.0	-52.02	315.51	2.13	-49.89
CC1CCS(=O)(=O)N1C(=O)C(N)CC1=NC=CS1	REAL250004971541	0	33	0.0	-13.62	282.01	-0.97	-14.59
CCCC[C@@H]([NH3+])CC(=O)N1C(C)CCS1(=O)=O	REAL250004971542	0	40	1.0	-41.16	305.35	1.59	-39.57
COC(=O)CC[C@H]([NH3+])CC(=O)N1C(C)CCS1(=O)=O	REAL250004971543	0	40	1.0	-49.61	317.81	0.85	-48.76
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C[NH3+])S1	REAL250004971544	0	32	1.0	-53.69	267.85	0.79	-52.90
CCCC[C@H]([NH3+])CC(=O)N1C(C)CCS1(=O)=O	REAL250004971545	0	40	1.0	-41.21	305.35	1.59	-39.62
CC1CCS(=O)(=O)N1C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004971546	0	39	1.0	-50.84	296.21	2.13	-48.71
CC1CCS(=O)(=O)N1C(=O)CCC1CCC[NH2+]1	REAL250004971547	0	38	1.0	-41.35	292.18	2.16	-39.19
CC(CC(=O)N1C(C)CCS1(=O)=O)C1CCC[NH2+]C1	REAL250004971548	0	44	1.0	-44.80	320.51	3.00	-41.80
CC(CC(=O)N1C(C)CCS1(=O)=O)C1CC[NH2+]CC1	REAL250004971549	0	44	1.0	-46.07	320.67	3.04	-43.03
CC(N)C1=NC(C(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004971550	0	33	0.0	-17.78	283.22	-0.28	-18.06
CC([NH3+])C1=NC(C(=O)N2C(C)CCS2(=O)=O)=CS1	REAL250004971550	1	34	1.0	-54.09	286.68	0.04	-54.05
CC1CCS(=O)(=O)N1C(=O)CC1CSCC[NH2+]1	REAL250004971551	0	36	1.0	-39.41	285.49	1.94	-37.47
CC1CCS(=O)(=O)N1C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004971552	0	42	1.0	-42.09	303.37	2.68	-39.41
CC1CCS(=O)(=O)N1C(=O)C1=CCC[NH2+]CC1	REAL250004971553	0	36	1.0	-47.55	275.66	1.74	-45.81
CC1CCS(=O)(=O)N1C(=O)CC1CNC2=CC=CC=C21	REAL250004971554	0	38	0.0	-13.86	304.34	3.04	-10.82
CCC(CC)(C[NH3+])C(=O)N1C(C)CCS1(=O)=O	REAL250004971555	0	40	1.0	-46.90	268.34	1.18	-45.72
CC1CCS(=O)(=O)N1C(=O)C1CCCCC1(C)[NH3+]	REAL250004971556	0	41	1.0	-37.26	290.22	1.31	-35.95
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004971557	0	38	1.0	-52.42	296.60	2.65	-49.77
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CCNCC2=N1	REAL250004971557	1	37	0.0	-16.87	293.46	1.27	-15.60
CC1CCS(=O)(=O)N1C(=O)C1C[NH2+]CC1(C)C	REAL250004971558	0	38	1.0	-42.54	278.83	1.33	-41.21
C=CCOC(=O)[C@@H](N)CC(=O)N1C(C)CCS1(=O)=O	REAL250004971559	0	37	0.0	-14.49	309.47	0.51	-13.98
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CC=C1N	REAL250004971560	0	37	0.0	-14.03	300.52	2.79	-11.24
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004971561	0	39	1.0	-59.13	300.31	2.27	-56.86
CC1CCS(=O)(=O)N1C(=O)C(N)CCCCC#N	REAL250004971562	0	37	0.0	-18.15	298.77	0.98	-17.17
CC1CCS(=O)(=O)N1C(=O)C(N)CCCC#N	REAL250004971563	0	34	0.0	-15.67	279.14	0.24	-15.43
CC1CCS(=O)(=O)N1C(=O)C1CC([NH3+])C1(C)C	REAL250004971564	0	38	1.0	-47.87	277.96	0.92	-46.95
CC1CCS(=O)(=O)N1C(=O)C1CC12CCC[NH2+]C2	REAL250004971565	0	39	1.0	-46.73	294.91	2.50	-44.23
CCC1(C(=O)N2C(C)CCS2(=O)=O)CCC[NH2+]1	REAL250004971566	0	38	1.0	-30.59	270.01	2.00	-28.59
C[NH2+]CCC1=CC=CC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004971567	0	41	1.0	-45.55	318.95	3.79	-41.76
CC1CCS(=O)(=O)N1C(=O)C1=COC(C[NH3+])=C1	REAL250004971568	0	32	1.0	-52.32	259.45	-0.56	-52.88
CC1CCS(=O)(=O)N1C(=O)C1=COC(CN)=C1	REAL250004971568	1	31	0.0	-16.10	255.99	-0.96	-17.06
CC1CCS(=O)(=O)N1C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004971569	0	39	1.0	-58.10	306.04	1.04	-57.06
CC1CCS(=O)(=O)N1C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004971569	1	39	1.0	-51.22	300.99	0.80	-50.42
CC1CCS(=O)(=O)N1C(=O)CCSCCC[NH3+]	REAL250004971570	0	38	1.0	-52.83	314.47	1.34	-51.49
COC(C[NH3+])CC(=O)N1C(C)CCS1(=O)=O	REAL250004971571	0	35	1.0	-50.18	274.20	-0.84	-51.02
CC1CCS(=O)(=O)N1C(=O)C12CC(C[NH3+])(C1)C2	REAL250004971572	0	36	1.0	-52.47	275.52	1.11	-51.36
CC1CCS(=O)(=O)N1C(=O)C#CC1CC[NH2+]CC1	REAL250004971573	0	37	1.0	-54.60	298.19	2.51	-52.09
CCC1[NH2+]CCC1C(=O)N1C(C)CCS1(=O)=O	REAL250004971574	0	38	1.0	-40.59	282.93	1.88	-38.71
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004971575	0	42	1.0	-47.20	319.77	3.26	-43.94
CC1CCS(=O)(=O)N1C(=O)C(F)C1CC[NH2+]C1	REAL250004971576	0	35	1.0	-45.08	271.73	1.11	-43.97
CC(C)OC[C@H](N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971577	0	37	0.0	-13.52	291.97	-1.08	-14.60
CC1CCS(=O)(=O)N1C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004971578	0	38	1.0	-48.09	285.28	0.83	-47.26
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004971579	0	38	1.0	-47.02	278.19	0.67	-46.35
CC1CCS(=O)(=O)N1C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004971580	0	38	1.0	-48.82	289.26	0.89	-47.93
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004971581	0	38	1.0	-42.92	286.82	1.83	-41.09
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC2=C1CCN2	REAL250004971582	0	34	0.0	-17.36	276.26	1.62	-15.74
CC1CCS(=O)(=O)N1C(=O)C1CC2C=CC1[NH2+]C2	REAL250004971583	0	37	1.0	-34.69	274.03	2.14	-32.55
COC1=CC=CC(NCC(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004971584	0	38	0.0	-15.21	309.77	1.59	-13.62
CC(C(=O)N1C(C)CCS1(=O)=O)N1CCNCC1=O	REAL250004971585	0	38	0.0	-18.89	289.59	0.02	-18.87
CC1CCS(=O)(=O)N1C(=O)C1[NH2+]CC12CCOCC2	REAL250004971586	0	40	1.0	-41.02	288.35	-0.05	-41.07
CC1CCS(=O)(=O)N1C(=O)C1[NH2+]CC12CCCC2	REAL250004971587	0	39	1.0	-38.18	285.71	2.07	-36.11
CC1CCS(=O)(=O)N1C(=O)C1CNCCS1(=O)=O	REAL250004971588	0	34	0.0	-22.49	276.15	-3.16	-25.65
CC1CCS(=O)(=O)N1C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004971589	0	36	1.0	-52.79	270.40	-0.35	-53.14
CC1CCS(=O)(=O)N1C(=O)C=CC1CCC[NH2+]C1	REAL250004971590	0	39	1.0	-48.65	302.59	2.48	-46.17
CC1CCS(=O)(=O)N1C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004971591	0	37	1.0	-43.19	275.31	1.13	-42.06
C=C(Cl)CC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971592	0	31	0.0	-13.54	264.76	0.02	-13.52
CC1=C(C(=O)N2C(C)CCS2(=O)=O)OC(C[NH3+])=C1	REAL250004971593	0	35	1.0	-54.28	282.35	1.42	-52.86
CC1=C(C(=O)N2C(C)CCS2(=O)=O)OC(CN)=C1	REAL250004971593	1	34	0.0	-16.93	278.88	1.01	-15.92
COCC1(C(=O)N2C(C)CCS2(=O)=O)C[NH2+]CCO1	REAL250004971594	0	40	1.0	-40.57	285.05	1.83	-38.74
COCC1(C(=O)N2C(C)CCS2(=O)=O)CNCCO1	REAL250004971594	1	39	0.0	-10.06	282.01	0.44	-9.62
CC1CCS(=O)(=O)N1C(=O)C1=C(C[NH3+])C=NN1C	REAL250004971595	0	35	1.0	-46.15	289.18	-1.06	-47.21
CC1CCS(=O)(=O)N1C(=O)CC[NH2+]CC1CC1	REAL250004971596	0	38	1.0	-42.77	301.92	2.66	-40.11
CC1CCS(=O)(=O)N1C(=O)CCC12CC(C1)C[NH2+]2	REAL250004971597	0	39	1.0	-39.53	299.50	2.48	-37.05
CC1CCS(=O)(=O)N1C(=O)C1=C(CN)OC=N1	REAL250004971598	0	30	0.0	-17.25	251.67	-2.92	-20.17
CC1CCS(=O)(=O)N1C(=O)C1=C(C[NH3+])OC=N1	REAL250004971598	1	31	1.0	-52.03	255.14	-2.52	-54.55
CC1CCS(=O)(=O)N1C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004971599	0	32	1.0	-52.72	264.62	-0.12	-52.84
CC1CCS(=O)(=O)N1C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004971600	0	39	1.0	-39.16	274.19	2.11	-37.05
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004971601	0	39	1.0	-42.14	296.83	2.44	-39.70
CC1CCS(=O)(=O)N1C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004971602	0	41	1.0	-47.06	296.57	1.75	-45.31
CC1CCS(=O)(=O)N1C(=O)CCC1=C(N)C=NN1C	REAL250004971603	0	37	0.0	-16.28	304.38	0.30	-15.98
CC1CCS(=O)(=O)N1C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004971604	0	38	1.0	-41.68	289.39	1.74	-39.94
CC1CCS(=O)(=O)N1C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004971605	0	38	1.0	-59.36	306.80	0.63	-58.73
CC1CCS(=O)(=O)N1C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004971606	0	40	1.0	-55.12	304.21	2.15	-52.97
CC1CCS(=O)(=O)N1C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004971607	0	36	1.0	-45.99	275.61	1.96	-44.03
CC1CCS(=O)(=O)N1C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004971608	0	39	1.0	-61.19	304.30	0.50	-60.69
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004971609	0	36	1.0	-39.76	264.33	1.34	-38.42
CC1CCS(=O)(=O)N1C(=O)C1=CSC(CC[NH3+])=N1	REAL250004971610	0	34	1.0	-56.58	288.56	0.13	-56.45
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(N)=C1	REAL250004971611	0	31	0.0	-16.87	250.81	0.94	-15.93
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(N)C=C1	REAL250004971612	0	31	0.0	-17.20	249.72	1.00	-16.20
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004971613	0	35	1.0	-58.11	275.59	1.17	-56.94
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004971614	0	38	0.0	-14.70	299.33	2.15	-12.55
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004971614	1	39	1.0	-39.24	302.40	3.51	-35.73
C[NH2+][C@@H](CC(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004971615	0	40	1.0	-37.01	294.62	2.33	-34.68
CC1CCS(=O)(=O)N1C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004971616	0	34	0.0	-13.67	273.24	1.12	-12.55
CC1CCS(=O)(=O)N1C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004971617	0	41	1.0	-42.35	321.78	3.04	-39.31
CC1CCS(=O)(=O)N1C(=O)CCCCCC[NH3+]	REAL250004971618	0	40	1.0	-50.22	312.76	1.52	-48.70
CC1CCS(=O)(=O)N1C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004971619	0	38	1.0	-42.44	300.57	2.29	-40.15
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004971620	0	35	1.0	-56.65	276.52	1.09	-55.56
CC1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1N	REAL250004971621	0	34	0.0	-17.22	268.62	1.72	-15.50
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=C1N	REAL250004971622	0	34	0.0	-17.55	268.52	1.72	-15.83
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(N)C=C1	REAL250004971623	0	34	0.0	-15.08	282.49	1.90	-13.18
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC(N)=C1	REAL250004971624	0	34	0.0	-15.33	282.42	1.88	-13.45
CC1CCS(=O)(=O)N1C(=O)CC1CC[NH2+]CC1	REAL250004971625	0	38	1.0	-44.23	285.57	1.90	-42.33
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2NCCC2=C1	REAL250004971626	0	35	0.0	-17.64	275.73	2.26	-15.38
CC1CCS(=O)(=O)N1C(=O)C1CC12CC[NH2+]CC2	REAL250004971627	0	39	1.0	-46.33	294.71	2.51	-43.82
CC1CCS(=O)(=O)N1C(=O)CN1CC[NH2+]CC1	REAL250004971628	0	37	1.0	-45.27	281.33	-0.97	-46.24
CC1CCS(=O)(=O)N1C(=O)C1CCC([NH3+])CC1	REAL250004971629	0	38	1.0	-51.13	286.64	0.77	-50.36
CC1CCS(=O)(=O)N1C(=O)CNC1=CC=CC=C1	REAL250004971630	0	34	0.0	-13.81	280.29	2.29	-11.52
CSCC[C@@H](N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971631	0	34	0.0	-12.55	281.51	0.18	-12.37
CC1CCS(=O)(=O)N1C(=O)[C@H](N)C1=CC=CC=C1	REAL250004971632	0	34	0.0	-13.78	273.56	1.04	-12.74
CC1CCS(=O)(=O)N1C(=O)CCC1CCC[NH2+]C1	REAL250004971633	0	41	1.0	-45.58	307.92	2.58	-43.00
CC1CCS(=O)(=O)N1C(=O)C1NCCC2=CC=CC=C21	REAL250004971634	0	38	0.0	-16.73	295.54	2.23	-14.50
CC1CCS(=O)(=O)N1C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004971634	1	39	1.0	-40.04	297.08	3.41	-36.63
CC1CCS(=O)(=O)N1C(=O)CCC1CC[NH2+]CC1	REAL250004971635	0	41	1.0	-45.89	308.02	2.61	-43.28
CC1CCS(=O)(=O)N1C(=O)COC1CCC[NH2+]C1	REAL250004971636	0	39	1.0	-48.14	302.07	1.54	-46.60
COCCC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971637	0	34	0.0	-14.36	268.58	-2.02	-16.38
CC1CCS(=O)(=O)N1C(=O)C(N)C1=CC=CC=C1	REAL250004971638	0	34	0.0	-13.56	272.90	1.08	-12.48
CC1CCS(=O)(=O)N1C(=O)CC1CCC[NH2+]C1	REAL250004971639	0	38	1.0	-44.97	285.56	1.89	-43.08
CC1CCS(=O)(=O)N1C(=O)C1=CC(N)=CC=C1Cl	REAL250004971640	0	31	0.0	-16.52	271.22	1.58	-14.94
CC1CCS(=O)(=O)N1C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004971641	0	41	1.0	-50.07	322.86	2.96	-47.11
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(F)C(N)=C1	REAL250004971642	0	31	0.0	-14.94	256.28	1.05	-13.89
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004971643	0	38	1.0	-51.11	286.57	0.77	-50.34
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004971644	0	38	1.0	-46.93	278.19	0.70	-46.23
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(N)N=C1	REAL250004971645	0	30	0.0	-16.60	244.60	0.09	-16.51
CC1CCS(=O)(=O)N1C(=O)CC1COCC[NH2+]1	REAL250004971646	0	36	1.0	-37.81	276.96	-0.21	-38.02
CC1CCS(=O)(=O)N1C(=O)CC1COCCN1	REAL250004971646	1	35	0.0	-14.18	276.37	-1.33	-15.51
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(N)S1	REAL250004971647	0	27	0.0	-15.85	236.94	-0.32	-16.17
CC1CCS(=O)(=O)N1C(=O)C1=CSC(CN)=N1	REAL250004971648	0	30	0.0	-18.38	263.61	-1.01	-19.39
CC1CCS(=O)(=O)N1C(=O)C1=CSC(C[NH3+])=N1	REAL250004971648	1	31	1.0	-52.94	267.05	-0.62	-53.56
CC1CCS(=O)(=O)N1C(=O)CNCC(F)(F)F	REAL250004971649	0	30	0.0	-14.29	264.40	-0.39	-14.68
CC1CCS(=O)(=O)N1C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004971650	0	38	0.0	-12.87	289.33	2.92	-9.95
CC1CCS(=O)(=O)N1C(=O)[C@@H](N)CCS(C)(=O)=O	REAL250004971651	0	36	0.0	-21.63	300.51	-3.50	-25.13
CC1CCS(=O)(=O)N1C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004971652	0	41	1.0	-42.31	321.73	3.03	-39.28
CC1=C(C(=O)N2C(C)CCS2(=O)=O)SC(N)=N1	REAL250004971653	0	30	0.0	-15.88	254.00	0.30	-15.58
CSCC[C@H]([NH3+])CC(=O)N1C(C)CCS1(=O)=O	REAL250004971654	0	38	1.0	-44.39	307.09	1.27	-43.12
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(N)C=C1Cl	REAL250004971655	0	31	0.0	-16.59	271.11	1.58	-15.01
CC1CCS(=O)(=O)N1C(=O)CC1(C[NH3+])CCCCC1	REAL250004971656	0	44	1.0	-44.13	308.04	1.96	-42.17
CC1CCS(=O)(=O)N1C(=O)CN1CCNCC1=O	REAL250004971657	0	35	0.0	-20.97	283.16	-1.49	-22.46
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(N)C=C1O	REAL250004971658	0	32	0.0	-17.87	266.63	-1.48	-19.35
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1CCCN2	REAL250004971659	0	38	0.0	-16.90	296.61	3.12	-13.78
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(C[NH3+])O1	REAL250004971660	0	32	1.0	-54.45	264.54	0.72	-53.73
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(CN)O1	REAL250004971660	1	31	0.0	-16.86	261.06	0.30	-16.56
CC1CCS(=O)(=O)N1C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004971661	0	39	1.0	-46.84	299.96	3.13	-43.71
CC1CCS(=O)(=O)N1C(=O)C1(F)CC[NH2+]C1	REAL250004971662	0	32	1.0	-44.88	246.83	0.68	-44.20
CC1CCS(=O)(=O)N1C(=O)C1C[NH2+]CCN1C	REAL250004971663	0	37	1.0	-42.47	276.61	-1.27	-43.74
CC1CCS(=O)(=O)N1C(=O)C[NH2+]CC1CCCO1	REAL250004971664	0	39	1.0	-38.19	304.78	0.87	-37.32
CC(C)[C@H]([NH3+])C(=O)NCC(=O)N1C(C)CCS1(=O)=O	REAL250004971665	0	41	1.0	-48.82	318.68	-1.24	-50.06
CC1CCS(=O)(=O)N1C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004971666	0	41	1.0	-42.32	321.72	3.04	-39.28
CC(C(=O)N1C(C)CCS1(=O)=O)C([NH3+])C1=CC=CC=C1	REAL250004971667	0	41	1.0	-40.91	308.73	2.70	-38.21
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004971668	0	39	1.0	-55.31	296.68	3.15	-52.16
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004971669	0	39	1.0	-52.68	299.64	3.22	-49.46
CC1=CC=CC=C1C(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971670	0	37	0.0	-14.47	292.20	1.34	-13.13
CC1=CC=C(C(N)C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004971671	0	37	0.0	-13.59	294.23	1.76	-11.83
CC1CCS(=O)(=O)N1C(=O)C1C[NH2+]CC12CC2	REAL250004971672	0	36	1.0	-44.33	279.09	1.49	-42.84
CC1CCS(=O)(=O)N1C(=O)C1CC12CC[NH2+]C2	REAL250004971673	0	36	1.0	-43.65	279.38	1.68	-41.97
CC1CCS(=O)(=O)N1C(=O)CCC1=CN=C(N)S1	REAL250004971674	0	33	0.0	-15.65	288.85	1.01	-14.64
CC1CCS(=O)(=O)N1C(=O)C1C[NH2+]CCC1(F)F	REAL250004971675	0	35	1.0	-51.11	275.13	1.19	-49.92
CC1CCS(=O)(=O)N1C(=O)C1([NH2+]C2CC2)CCC1	REAL250004971676	0	39	1.0	-30.25	284.79	3.36	-26.89
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004971677	0	33	1.0	-50.88	265.97	-1.69	-52.57
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(CN)N=C1	REAL250004971677	1	32	0.0	-16.97	262.51	-2.09	-19.06
CC1CCS(=O)(=O)N1C(=O)C1=CC(N)=NN1C	REAL250004971678	0	31	0.0	-17.31	251.20	-0.34	-17.65
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C(N)=C1	REAL250004971679	0	31	0.0	-20.82	259.03	0.28	-20.54
CC1=CC=C(N)C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004971680	0	34	0.0	-16.15	273.82	1.72	-14.43
C[NH2+]C(CC(C)(C)C)C(=O)N1C(C)CCS1(=O)=O	REAL250004971681	0	43	1.0	-36.02	279.40	2.94	-33.08
CNC(C(=O)N1C(C)CCS1(=O)=O)C1=CN(C)N=C1	REAL250004971682	0	37	0.0	-15.51	300.48	-0.33	-15.84
C[NH2+]C(C(=O)N1C(C)CCS1(=O)=O)C1=CN(C)N=C1	REAL250004971682	1	38	1.0	-38.85	295.53	0.99	-37.86
CCC(C)CC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971683	0	39	0.0	-11.00	293.79	0.89	-10.11
CC1CCS(=O)(=O)N1C(=O)CC1C[NH2+]CCO1	REAL250004971684	0	36	1.0	-48.31	279.85	0.41	-47.90
CC1CCS(=O)(=O)N1C(=O)C1CCC[NH2+]C1C	REAL250004971685	0	38	1.0	-37.58	273.86	1.94	-35.64
CC1CCS(=O)(=O)N1C(=O)C1=CN(CC[NH3+])N=N1	REAL250004971686	0	34	1.0	-65.41	280.80	-1.58	-66.99
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(N)=N1	REAL250004971687	0	30	0.0	-17.14	250.56	1.39	-15.75
CC1CCS(=O)(=O)N1C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004971688	0	39	1.0	-38.80	307.54	3.43	-35.37
CC1CCS(=O)(=O)N1C(=O)C1CNC2=CC=CC=C21	REAL250004971689	0	35	0.0	-14.33	276.81	2.39	-11.94
CC1CCS(=O)(=O)N1C(=O)CCC1CC[NH2+]C1	REAL250004971690	0	38	1.0	-44.66	291.77	1.95	-42.71
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004971691	0	36	1.0	-56.20	279.52	2.37	-53.83
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(N)C=N1	REAL250004971692	0	29	0.0	-17.26	245.28	-0.46	-17.72
C=CCCCC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971693	0	37	0.0	-12.73	290.72	1.03	-11.70
CC1CCS(=O)(=O)N1C(=O)CC([NH3+])C(C)(C)C	REAL250004971694	0	40	1.0	-39.36	292.48	1.05	-38.31
CC1CCS(=O)(=O)N1C(=O)CC1=CC=CC=C1N	REAL250004971695	0	34	0.0	-14.57	279.09	1.99	-12.58
CC1CCS(=O)(=O)N1C(=O)COCC1CCC[NH2+]C1	REAL250004971696	0	42	1.0	-49.80	323.57	2.26	-47.54
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2CCNC2=C1	REAL250004971697	0	35	0.0	-17.50	275.74	2.24	-15.26
CC1CCS(=O)(=O)N1C(=O)C1(C)CCCC[NH2+]1	REAL250004971698	0	38	1.0	-31.01	260.81	2.39	-28.62
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(N)C=N1	REAL250004971699	0	30	0.0	-18.14	250.40	0.55	-17.59
CC1CCS(=O)(=O)N1C(=O)C1CCC[NH2+]CC1	REAL250004971700	0	38	1.0	-43.36	279.47	1.74	-41.62
CC1CCS(=O)(=O)N1C(=O)C1CCCC[NH2+]C1	REAL250004971701	0	38	1.0	-57.11	268.23	0.86	-56.25
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004971702	0	34	1.0	-52.56	271.40	-0.68	-53.24
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC(CN)=C1	REAL250004971702	1	33	0.0	-16.40	267.94	-1.08	-17.48
CC1CCS(=O)(=O)N1C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004971703	0	37	1.0	-63.10	302.30	-0.82	-63.92
CC([NH3+])C1=CC=C(C(=O)N2C(C)CCS2(=O)=O)C=C1	REAL250004971704	0	38	1.0	-55.60	293.28	1.89	-53.71
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1CCN2	REAL250004971705	0	35	0.0	-16.55	281.32	2.40	-14.15
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(N)C=N1	REAL250004971706	0	33	0.0	-18.10	275.89	0.28	-17.82
CNC1=CC=CC(C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004971707	0	34	0.0	-16.83	270.71	1.85	-14.98
CC(C)CCC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971708	0	39	0.0	-12.51	295.48	0.99	-11.52
CC1CCS(=O)(=O)N1C(=O)C1CCCC1C[NH3+]	REAL250004971709	0	38	1.0	-47.04	281.91	0.75	-46.29
CC1CCS(=O)(=O)N1C(=O)C1CC2CCC1[NH2+]C2	REAL250004971710	0	39	1.0	-35.68	276.65	2.48	-33.20
CC1CCS(=O)(=O)N1C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004971711	0	40	1.0	-39.38	292.41	1.04	-38.34
CC1CCS(=O)(=O)N1C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004971712	0	41	1.0	-36.33	309.79	2.49	-33.84
CC1CCC(N)(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004971713	0	37	0.0	-10.44	274.19	1.54	-8.90
CC1CCC([NH3+])(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004971713	1	38	1.0	-36.15	272.50	1.65	-34.50
CC[C@H](C)[C@H]([NH3+])CC(=O)N1C(C)CCS1(=O)=O	REAL250004971714	0	40	1.0	-40.87	297.02	1.18	-39.69
CC1CCS(=O)(=O)N1C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004971715	0	41	1.0	-40.75	308.05	2.85	-37.90
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004971716	0	38	1.0	-59.23	297.10	1.95	-57.28
COC(=O)CC[C@@H](N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971717	0	36	0.0	-17.02	290.28	-0.26	-17.28
COC(=O)C[C@@H](N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971718	0	33	0.0	-15.71	267.86	-1.00	-16.71
CC1CCS(=O)(=O)N1C(=O)CCC1([NH3+])CCCC1	REAL250004971719	0	41	1.0	-45.79	305.65	1.63	-44.16
CC1CCS(=O)(=O)N1C(=O)C1C2NCCOC21	REAL250004971720	0	33	0.0	-13.86	251.92	-0.61	-14.47
CC1CCS(=O)(=O)N1C(=O)C1C2[NH2+]CCOC21	REAL250004971720	1	34	1.0	-39.87	253.93	0.59	-39.28
COC[C@H]([NH3+])CC(=O)N1C(C)CCS1(=O)=O	REAL250004971721	0	35	1.0	-38.64	276.80	-1.63	-40.27
CC1CCS(=O)(=O)N1C(=O)C1C2CCC[NH2+]C21	REAL250004971722	0	36	1.0	-42.46	275.67	1.84	-40.62
COC(=O)C[C@@H]([NH3+])CC(=O)N1C(C)CCS1(=O)=O	REAL250004971723	0	37	1.0	-40.90	295.58	0.09	-40.81
CC1CCS(=O)(=O)N1C(=O)C1C[NH2+]CCC1(C)C	REAL250004971724	0	41	1.0	-42.83	291.67	1.89	-40.94
CC1CCS(=O)(=O)N1C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004971725	0	39	1.0	-65.73	297.70	-0.21	-65.94
CC1CCS(=O)(=O)N1C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004971726	0	34	1.0	-53.72	271.44	-0.68	-54.40
CC1CCS(=O)(=O)N1C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004971727	0	38	1.0	-47.00	303.45	0.26	-46.74
CC1CCS(=O)(=O)N1C(=O)C1=COC([C@@H]2CCCN2)=N1	REAL250004971727	1	37	0.0	-17.74	301.01	-1.06	-18.80
CC1CCS(=O)(=O)N1C(=O)C(N)CC(F)(F)F	REAL250004971728	0	30	0.0	-12.42	253.49	-0.47	-12.89
CC1=C(C(=O)N2C(C)CCS2(=O)=O)SC(CN)=N1	REAL250004971729	0	33	0.0	-15.27	276.62	-0.96	-16.23
CC1=C(C(=O)N2C(C)CCS2(=O)=O)SC(C[NH3+])=N1	REAL250004971729	1	34	1.0	-51.94	280.09	-0.54	-52.48
CC1CCS(=O)(=O)N1C(=O)C(C[NH3+])C1CCOC1	REAL250004971730	0	39	1.0	-47.22	288.22	-0.87	-48.09
CC1CCS(=O)(=O)N1C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004971731	0	41	1.0	-40.70	308.08	2.86	-37.84
CC1CCS(=O)(=O)N1C(=O)C(F)C1CCC[NH2+]CC1	REAL250004971732	0	41	1.0	-49.12	303.84	2.17	-46.95
CC1CCS(=O)(=O)N1C(=O)CC(C[NH3+])C1CCC1	REAL250004971733	0	41	1.0	-45.62	305.74	1.87	-43.75
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004971734	0	35	1.0	-41.66	280.50	1.08	-40.58
CC1CCS(=O)(=O)N1C(=O)C1CC([NH3+])CCO1	REAL250004971735	0	36	1.0	-52.21	274.51	-0.42	-52.63
CC1CCS(=O)(=O)N1C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004971736	0	36	1.0	-58.82	281.56	2.74	-56.08
CC1CCS(=O)(=O)N1C(=O)C1=C2CNCCN2C=N1	REAL250004971736	1	35	0.0	-20.97	278.55	1.41	-19.56
CC1CCS(=O)(=O)N1C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004971737	0	36	0.0	-15.47	286.92	0.81	-14.66
CC1=CC=CN=C1CC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971738	0	39	0.0	-16.26	299.59	0.85	-15.41
CC1CCS(=O)(=O)N1C(=O)C(N)CCC1=CC=NC=C1	REAL250004971739	0	39	0.0	-15.25	311.13	0.94	-14.31
CC1CCS(=O)(=O)N1C(=O)C1C[NH2+]CC12CCC2	REAL250004971740	0	39	1.0	-44.19	290.05	1.93	-42.26
CC1CCS(=O)(=O)N1C(=O)CC[C@H]1CCC[NH2+]1	REAL250004971741	0	38	1.0	-41.07	292.22	2.23	-38.84
CC1CCS(=O)(=O)N1C(=O)CCC1([NH3+])CCOCC1	REAL250004971742	0	42	1.0	-48.66	308.63	-0.39	-49.05
CC1CCS(=O)(=O)N1C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004971743	0	42	1.0	-55.28	322.78	1.18	-54.10
CC1CCS(=O)(=O)N1C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004971744	0	36	0.0	-13.61	291.61	0.20	-13.41
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC(N)=C1	REAL250004971745	0	30	0.0	-16.36	245.59	0.09	-16.27
CC1CCS(=O)(=O)N1C(=O)C(N)CC1CC=CCC1	REAL250004971746	0	41	0.0	-12.22	297.70	1.77	-10.45
CC1CCS(=O)(=O)N1C(=O)CCC1([NH3+])CCOC1	REAL250004971747	0	39	1.0	-50.53	296.93	-0.98	-51.51
CC1CCS(=O)(=O)N1C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004971748	0	41	1.0	-40.56	306.77	2.34	-38.22
C[NH2+]C(CC1=CC=CC=C1)C(=O)N1C(C)CCS1(=O)=O	REAL250004971749	0	41	1.0	-36.58	315.07	4.02	-32.56
CC1CCS(=O)(=O)N1C(=O)[C@@H](N)CC1CCCCC1	REAL250004971750	0	43	0.0	-12.44	315.17	2.12	-10.32
CC1CCS(=O)(=O)N1C(=O)C(N)CCC1=CC=CC=N1	REAL250004971751	0	39	0.0	-14.87	312.40	0.96	-13.91
CC1CCS(=O)(=O)N1C(=O)C(N)CN1C=NC=N1	REAL250004971752	0	33	0.0	-18.33	272.52	0.66	-17.67
CC1CCS(=O)(=O)N1C(=O)[C@H](N)CCC1=CC=CC=C1	REAL250004971753	0	40	0.0	-13.90	316.24	2.72	-11.18
CC1CCS(=O)(=O)N1C(=O)[C@@H](N)CCC1=CC=CC=C1	REAL250004971754	0	40	0.0	-12.61	318.24	2.76	-9.85
CC1CCS(=O)(=O)N1C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004971755	0	36	1.0	-52.24	284.81	-0.41	-52.65
CC1CCS(=O)(=O)N1C(=O)C1CNCC2=CNN=C21	REAL250004971755	1	35	0.0	-19.27	279.26	-1.72	-20.99
CC1CCS(=O)(=O)N1C(=O)C1CC2CC1CC2[NH3+]	REAL250004971756	0	39	1.0	-48.52	280.56	1.47	-47.05
CC1CCS(=O)(=O)N1C(=O)CC([NH3+])CC1CCCC1	REAL250004971757	0	44	1.0	-42.58	326.28	2.64	-39.94
CC1CCS(=O)(=O)N1C(=O)C(N)CC1CCCCO1	REAL250004971758	0	41	0.0	-13.38	311.00	0.11	-13.27
CC1CCS(=O)(=O)N1C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004971759	0	36	1.0	-46.37	285.15	0.85	-45.52
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004971760	0	39	1.0	-41.90	300.56	2.38	-39.52
CCN1N=CC(N)=C1C=CC(=O)N1C(C)CCS1(=O)=O	REAL250004971761	0	38	0.0	-16.34	316.24	0.97	-15.37
COC1C[NH2+]CCC1C(=O)N1C(C)CCS1(=O)=O	REAL250004971762	0	39	1.0	-44.50	295.25	0.40	-44.10
CC1CCS(=O)(=O)N1C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004971763	0	42	1.0	-36.76	316.29	3.14	-33.62
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004971764	0	39	1.0	-34.89	288.43	2.36	-32.53
CC1CCS(=O)(=O)N1C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004971765	0	44	1.0	-41.50	317.72	2.52	-38.98
CC1CCS(=O)(=O)N1C(=O)C1C[NH2+]CC(C)C1	REAL250004971766	0	38	1.0	-38.23	276.92	1.88	-36.35
CC1CCS(=O)(=O)N1C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004971767	0	41	1.0	-48.84	299.18	1.31	-47.53
CC1CCS(=O)(=O)N1C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004971768	0	39	1.0	-36.27	301.30	2.77	-33.50
CC1=NC(N)=NC=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004971769	0	32	0.0	-16.63	264.18	1.15	-15.48
CC1CCS(=O)(=O)N1C(=O)C(N)CC1CCOC1	REAL250004971770	0	38	0.0	-13.76	285.25	-0.74	-14.50
COC(=O)[C@@]1(N)C[C@H](C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004971771	0	37	0.0	-13.69	296.20	0.34	-13.35
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004971771	1	38	1.0	-51.63	301.80	0.15	-51.48
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004971772	0	38	1.0	-37.48	275.97	1.91	-35.57
CC1CCS(=O)(=O)N1C(=O)CC1([NH3+])CCSC1	REAL250004971773	0	36	1.0	-42.12	282.77	0.82	-41.30
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004971774	0	38	1.0	-41.85	285.64	1.75	-40.10
CC1CCS(=O)(=O)N1C(=O)CSCC[NH3+]	REAL250004971775	0	32	1.0	-52.92	271.30	-0.23	-53.15
CC1CCS(=O)(=O)N1C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004971776	0	35	1.0	-40.15	276.27	1.53	-38.62
C=C(F)C1(CC(=O)N2C(C)CCS2(=O)=O)C[NH2+]C1	REAL250004971777	0	36	1.0	-45.32	282.55	1.16	-44.16
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004971778	0	39	1.0	-56.00	296.69	3.15	-52.85
CC1CCS(=O)(=O)N1C(=O)CC1CC[NH2+]C1(C)C	REAL250004971779	0	41	1.0	-40.72	303.24	2.18	-38.54
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004971780	0	38	1.0	-37.18	276.57	1.95	-35.23
CC1CCS(=O)(=O)N1C(=O)C[NH2+]CCC(F)(F)F	REAL250004971781	0	34	1.0	-45.66	288.27	1.65	-44.01
CC1CCS(=O)(=O)N1C(=O)CNCCC(F)(F)F	REAL250004971781	1	33	0.0	-13.78	285.27	0.28	-13.50
CC1CCS(=O)(=O)N1C(=O)CCOCC[NH3+]	REAL250004971782	0	35	1.0	-47.44	281.52	-1.43	-48.87
COC(=O)CC[C@@H]([NH3+])CC(=O)N1C(C)CCS1(=O)=O	REAL250004971783	0	40	1.0	-49.51	317.81	0.85	-48.66
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004971784	0	41	1.0	-53.14	304.94	1.52	-51.62
CC1CCS(=O)(=O)N1C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004971785	0	39	1.0	-54.13	301.91	3.43	-50.70
CC1CCS(=O)(=O)N1C(=O)CN1C=C(N)C=N1	REAL250004971786	0	31	0.0	-18.25	263.18	-0.74	-18.99
CC1CCS(=O)(=O)N1C(=O)CO[C@H]1CC[NH2+]C1	REAL250004971787	0	36	1.0	-46.34	285.15	0.86	-45.48
CC1CCS(=O)(=O)N1C(=O)C(N)CC1=CC=CS1	REAL250004971788	0	34	0.0	-12.41	287.47	1.02	-11.39
CC1CCS(=O)(=O)N1C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004971789	0	38	1.0	-49.42	296.10	1.15	-48.27
CC1CCS(=O)(=O)N1C(=O)C1=CC=C2NCCOC2=C1	REAL250004971790	0	36	0.0	-20.87	284.52	1.14	-19.73
COC(=O)[C@H](N)CC(=O)N1C(C)CCS1(=O)=O	REAL250004971791	0	33	0.0	-14.85	277.19	-1.02	-15.87
CC1CCS(=O)(=O)N1C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004971792	0	42	1.0	-40.94	317.39	3.17	-37.77
CC1CCS(=O)(=O)N1C(=O)C1=CC2=CC(N)=CC=C2N1	REAL250004971793	0	35	0.0	-18.29	284.87	1.75	-16.54
CC1CCS(=O)(=O)N1C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004971794	0	39	1.0	-40.59	293.51	2.34	-38.25
CC1CCS(=O)(=O)N1C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004971795	0	41	1.0	-48.96	320.16	2.70	-46.26
CC1CCS(=O)(=O)N1C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004971796	0	38	1.0	-54.09	308.21	2.06	-52.03
CC1CCS(=O)(=O)N1C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004971797	0	38	1.0	-48.09	285.28	0.83	-47.26
CO[C@H](C)[C@H](N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971798	0	34	0.0	-13.96	265.38	-1.89	-15.85
CC1CCS(=O)(=O)N1C(=O)C(N)CC1=CN(C)N=C1	REAL250004971799	0	37	0.0	-15.76	297.59	-0.34	-16.10
CC1CCS(=O)(=O)N1C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004971800	0	42	1.0	-49.01	314.85	1.74	-47.27
CC(C(=O)N1C(C)CCS1(=O)=O)C1CC[NH2+]C1	REAL250004971801	0	38	1.0	-41.32	287.78	1.62	-39.70
CC1CCS(=O)(=O)N1C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004971802	0	41	1.0	-41.11	304.49	2.12	-38.99
CC1CCS(=O)(=O)N1C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004971803	0	39	1.0	-46.26	290.76	2.06	-44.20
CC1CCS(=O)(=O)N1C(=O)C(N)C1CC(C)(C)C1	REAL250004971804	0	40	0.0	-11.34	300.26	1.51	-9.83
CC1CCS(=O)(=O)N1C(=O)C(N)C1CC2(CCC2)C1	REAL250004971805	0	41	0.0	-11.30	309.07	2.26	-9.04
CC1CCS(=O)(=O)N1C(=O)C1CC2CC1CC2C[NH3+]	REAL250004971806	0	42	1.0	-51.91	298.91	1.84	-50.07
CC1CCS(=O)(=O)N1C(=O)C1CCNC2C1C2(F)F	REAL250004971807	0	35	0.0	-14.04	276.55	0.73	-13.31
CC(C)OCCC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971808	0	40	0.0	-14.15	310.71	-0.30	-14.45
CCOCCC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971809	0	37	0.0	-14.27	290.44	-1.05	-15.32
CC1CCS(=O)(=O)N1C(=O)C(N)CC1CCOCC1	REAL250004971810	0	41	0.0	-12.06	308.24	-0.26	-12.32
CC1CCS(=O)(=O)N1C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004971811	0	35	1.0	-57.63	282.27	-3.69	-61.32
CC1CCS(=O)(=O)N1C(=O)CC1(N)CS(=O)(=O)C1	REAL250004971811	1	34	0.0	-18.48	284.03	-3.92	-22.40
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004971812	0	36	1.0	-47.67	275.23	-1.24	-48.91
CC1CCS(=O)(=O)N1C(=O)C[C@H]1CCC[NH2+]C1	REAL250004971813	0	38	1.0	-40.40	285.40	1.87	-38.53
CC1CCS(=O)(=O)N1C(=O)C(N)CC(C)(C)C	REAL250004971814	0	39	0.0	-10.80	289.82	1.19	-9.61
COC1=CC=C(C[NH3+])C=C1C(=O)N1C(C)CCS1(=O)=O	REAL250004971815	0	39	1.0	-56.56	311.04	0.66	-55.90
CC1CCS(=O)(=O)N1C(=O)C1CNCC(F)(F)C1	REAL250004971816	0	34	0.0	-13.56	272.90	-0.02	-13.58
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004971817	0	38	1.0	-49.02	286.70	0.77	-48.25
CO[C@@]1(C[NH3+])C[C@@H](C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004971818	0	39	1.0	-49.49	298.41	-0.81	-50.30
CC1CCS(=O)(=O)N1C(=O)C1C[NH2+]CC12CCCC2	REAL250004971819	0	42	1.0	-44.07	299.62	2.49	-41.58
CC1CCS(=O)(=O)N1C(=O)C(N)C1=CC=NN1C	REAL250004971820	0	34	0.0	-14.07	268.15	-1.43	-15.50
CC1CCS(=O)(=O)N1C(=O)C1=NN(C)C2=C1C[NH2+]CC2	REAL250004971821	0	39	1.0	-54.44	303.57	1.62	-52.82
CC1CCS(=O)(=O)N1C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004971822	0	39	1.0	-55.89	317.15	1.88	-54.01
CC1CCS(=O)(=O)N1C(=O)C(F)C1CC[NH2+]CC1	REAL250004971823	0	38	1.0	-46.21	288.52	1.91	-44.30
CC1CCS(=O)(=O)N1C(=O)C1CCCC([NH3+])CC1	REAL250004971824	0	41	1.0	-51.47	299.47	1.12	-50.35
CC1CCS(=O)(=O)N1C(=O)CN1CCCC([NH3+])C1=O	REAL250004971825	0	39	1.0	-51.68	305.79	-0.42	-52.10
CC1CCS(=O)(=O)N1C(=O)C1CCNC2=CC=CC=C21	REAL250004971826	0	38	0.0	-15.65	296.52	3.04	-12.61
CC(C)CC(ON)C(=O)N1C(C)CCS1(=O)=O	REAL250004971827	0	37	0.0	-14.21	288.01	1.61	-12.60
CC1CCS(=O)(=O)N1C(=O)C1=NC=C(N)C=C1Cl	REAL250004971828	0	30	0.0	-17.99	262.94	1.05	-16.94
CC1CCS(=O)(=O)N1C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004971829	0	34	1.0	-60.94	276.29	0.67	-60.27
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004971830	0	39	1.0	-47.20	298.39	3.24	-43.96
CC1=CC=CC(C(C[NH3+])C(=O)N2C(C)CCS2(=O)=O)=C1	REAL250004971831	0	41	1.0	-44.20	320.56	2.50	-41.70
CC1CCS(=O)(=O)N1C(=O)C1=NOC(CN)=C1	REAL250004971832	0	30	0.0	-18.68	255.61	-1.08	-19.76
CC1CCS(=O)(=O)N1C(=O)C1=NOC(C[NH3+])=C1	REAL250004971832	1	31	1.0	-62.01	259.07	-0.68	-62.69
CC1CCS(=O)(=O)N1C(=O)CC1CC([NH3+])CCO1	REAL250004971833	0	39	1.0	-51.64	294.54	0.29	-51.35
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004971834	0	39	1.0	-39.98	273.46	1.62	-38.36
CC1CCS(=O)(=O)N1C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004971835	0	42	1.0	-47.27	310.16	2.92	-44.35
CC1CCS(=O)(=O)N1C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004971836	0	39	1.0	-52.94	303.92	0.80	-52.14
CC1CCS(=O)(=O)N1C(=O)C1=CC=C(F)C(N)=C1F	REAL250004971837	0	31	0.0	-15.25	267.00	1.29	-13.96
CC([NH3+])CN1C=C(C(=O)N2C(C)CCS2(=O)=O)C=N1	REAL250004971838	0	38	1.0	-47.20	300.83	-0.06	-47.26
CC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC(C)=C1C[NH3+]	REAL250004971839	0	41	1.0	-58.95	309.53	2.19	-56.76
COC1C[NH2+]CC(C(=O)N2C(C)CCS2(=O)=O)C1	REAL250004971840	0	39	1.0	-43.97	296.91	0.16	-43.81
CC1CCS(=O)(=O)N1C(=O)CC1COC(C[NH3+])C1	REAL250004971841	0	39	1.0	-48.86	302.17	-0.64	-49.50
CC1CCS(=O)(=O)N1C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004971842	0	41	1.0	-44.73	311.68	2.89	-41.84
CC(C)C[C@H]([NH3+])CC(=O)N1C(C)CCS1(=O)=O	REAL250004971843	0	40	1.0	-41.08	301.01	1.32	-39.76
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004971844	0	36	1.0	-61.67	265.19	-0.20	-61.87
CC1CCS(=O)(=O)N1C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004971844	1	35	0.0	-13.81	265.01	-0.78	-14.59
CC1CCS(=O)(=O)N1C(=O)C1=NNC(C[NH3+])=C1	REAL250004971845	0	32	1.0	-61.63	263.09	-1.77	-63.40
CC1CCS(=O)(=O)N1C(=O)CC1CCCC[NH2+]1	REAL250004971846	0	38	1.0	-35.11	285.86	2.19	-32.92
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004971847	0	39	1.0	-45.41	284.06	2.15	-43.26
CC1CCS(=O)(=O)N1C(=O)C[C@H]1CCCC[NH2+]1	REAL250004971848	0	38	1.0	-35.13	285.85	2.18	-32.95
CC1CCS(=O)(=O)N1C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004971849	0	36	1.0	-31.46	271.20	2.29	-29.17
CC(C)C[C@@H]([NH3+])CC(=O)N1C(C)CCS1(=O)=O	REAL250004971850	0	40	1.0	-41.98	300.88	1.15	-40.83
CC1CCS(=O)(=O)N1C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004971851	0	38	1.0	-45.03	285.57	1.89	-43.14
CC1=C(C(=O)N2C(C)CCS2(=O)=O)N=C(CN)S1	REAL250004971852	0	33	0.0	-15.96	281.88	-0.19	-16.15
CC1=C(C(=O)N2C(C)CCS2(=O)=O)N=C(C[NH3+])S1	REAL250004971852	1	34	1.0	-52.08	285.35	0.20	-51.88
CCSC[C@H](N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971853	0	34	0.0	-12.83	281.75	0.30	-12.53
CC1CCS(=O)(=O)N1C(=O)C1=CC=CC(N)=C1F	REAL250004971854	0	31	0.0	-18.24	261.55	1.19	-17.05
CC1CCS(=O)(=O)N1C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004971855	0	39	1.0	-45.49	294.25	2.21	-43.28
CC1CCS(=O)(=O)N1C(=O)CC1=CSC(C[NH3+])=N1	REAL250004971856	0	34	1.0	-50.78	292.17	-0.73	-51.51
CC1CCS(=O)(=O)N1C(=O)CC1=CSC(CN)=N1	REAL250004971856	1	33	0.0	-16.44	288.76	-1.12	-17.56
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(CN)S1	REAL250004971857	0	30	0.0	-15.54	259.61	-1.57	-17.11
CC1CCS(=O)(=O)N1C(=O)C1=CN=C(C[NH3+])S1	REAL250004971857	1	31	1.0	-52.32	263.08	-1.17	-53.49
CC1CCS(=O)(=O)N1C(=O)C1=CC(C[NH3+])=NN1C	REAL250004971858	0	35	1.0	-48.32	276.31	-1.06	-49.38
CC1CCS(=O)(=O)N1C(=O)C1=CC(CN)=NN1C	REAL250004971858	1	34	0.0	-16.96	273.12	-1.47	-18.43
CC1CCS(=O)(=O)N1C(=O)C(C[NH3+])CC1CCCC1	REAL250004971859	0	44	1.0	-44.93	318.74	2.42	-42.51
CC1CCS(=O)(=O)N1C(=O)C(C[NH3+])CC(C)(C)C	REAL250004971860	0	43	1.0	-44.04	306.93	1.53	-42.51
CCOCC(N)C(=O)N1C(C)CCS1(=O)=O	REAL250004971861	0	34	0.0	-13.95	271.17	-1.78	-15.73
CC1CCS(=O)(=O)N1C(=O)[C@@H](N)CC1=CNC=N1	REAL250004971862	0	34	0.0	-19.60	275.52	-0.58	-20.18
CC1CCS(=O)(=O)N1C(=O)[C@@H](N)CC1=CN=CN1	REAL250004971862	1	34	0.0	-15.83	273.76	-0.60	-16.43
CC1CCS(=O)(=O)N1C(=O)COCC1CC[NH2+]CC1	REAL250004971863	0	42	1.0	-48.38	323.56	2.27	-46.11
CC1CCS(=O)(=O)N1C(=O)[C@H](N)CCS(C)(=O)=O	REAL250004971864	0	36	0.0	-23.88	298.46	-3.54	-27.42
CC1CCS(=O)(=O)N1C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004971865	0	42	1.0	-45.97	309.81	2.95	-43.02
CC1CCS(=O)(=O)N1C(=O)CC1(C)CC[NH2+]C1	REAL250004971866	0	38	1.0	-41.53	283.87	1.53	-40.00
CC1CCS(=O)(=O)N1C(=O)C1CC1C1CCC[NH2+]C1	REAL250004971867	0	42	1.0	-48.23	319.38	3.27	-44.96
CC(C[NH3+])C(F)C(=O)N1C(C)CCS1(=O)=O	REAL250004971868	0	34	1.0	-50.44	265.80	-0.25	-50.69
CC1CCS(=O)(=O)N1C(=O)C1=NOC(CC[NH3+])=C1	REAL250004971869	0	34	1.0	-62.92	280.59	0.09	-62.83
CC1CCS(=O)(=O)N1C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004971870	0	37	1.0	-45.15	295.48	0.50	-44.65
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004971871	0	36	1.0	-45.24	271.52	0.60	-44.64
CC1CCS(=O)(=O)N1C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004971872	0	36	1.0	-46.88	271.33	1.61	-45.27
CC1CCS(=O)(=O)N1C(=O)C1COC(C[NH3+])C1	REAL250004971873	0	36	1.0	-47.86	274.07	-1.29	-49.15
CC1CCS(=O)(=O)N1C(=O)C1(C)CC([NH3+])CCO1	REAL250004971874	0	39	1.0	-51.43	282.53	0.54	-50.89
CC1CCS(=O)(=O)N1C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004971875	0	39	1.0	-46.23	282.19	1.64	-44.59
CC1CCS(=O)(=O)N1C(=O)C1=CC[NH2+]CCC1	REAL250004971876	0	36	1.0	-46.46	275.95	1.60	-44.86
CC1CCS(=O)(=O)N1C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004971877	0	36	1.0	-50.90	283.87	0.99	-49.91
CC1CCS(=O)(=O)N1C(=O)CC1CC[NH2+]CC1(C)C	REAL250004971878	0	44	1.0	-44.45	312.71	2.74	-41.71
CC1CCS(=O)(=O)N1C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004971879	0	39	1.0	-56.16	294.32	2.65	-53.51
CC1CCS(=O)(=O)N1C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004971880	0	37	1.0	-42.13	276.52	-0.44	-42.57
CC1CCS(=O)(=O)N1C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004971881	0	38	0.0	-13.88	304.45	3.39	-10.49
COC1=CC(C(=O)N2C(C)CCS2(=O)=O)=CC=C1C[NH3+]	REAL250004971882	0	39	1.0	-53.28	301.31	0.74	-52.54
CC1CCS(=O)(=O)N1C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004971883	0	39	1.0	-45.31	288.92	1.25	-44.06
CC1CCS(=O)(=O)N1C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004971884	0	38	1.0	-46.24	268.62	2.03	-44.21
CC1CCS(=O)(=O)N1C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004971885	0	39	1.0	-47.57	302.43	1.60	-45.97
CC1CCS(=O)(=O)N1C(=O)C1CNCC2=NC=CN2C1	REAL250004971885	1	38	0.0	-17.16	298.35	0.46	-16.70
CC1CCS(=O)(=O)N1C(=O)C1=COC2=C1CNC2	REAL250004971886	0	32	0.0	-17.97	258.92	-0.82	-18.79
CC1CCS(=O)(=O)N1C(=O)C1=COC2=C1C[NH2+]C2	REAL250004971886	1	33	1.0	-54.34	262.42	0.69	-53.65
CC1CCS(=O)(=O)N1C(=O)C1C2CCCC([NH3+])C21	REAL250004971887	0	39	1.0	-47.43	296.83	1.43	-46.00
CC1CCS(=O)(=O)N1C(=O)C1CC[NH2+]C1(C)C	REAL250004971888	0	38	1.0	-39.55	279.42	1.45	-38.10
CC1CCS(=O)(=O)N1C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004971889	0	39	1.0	-40.93	290.38	1.13	-39.80
CC1CCS(=O)(=O)N1C(=O)C1CNC(C)(C)CO1	REAL250004971889	1	38	0.0	-15.29	287.68	-0.09	-15.38
CC1CCS(=O)(=O)N1C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004971890	0	38	1.0	-49.07	293.66	1.43	-47.64
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)N1C(C)CCS1(=O)=O	REAL250004971891	0	41	1.0	-42.24	298.81	2.16	-40.08
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004971892	0	35	1.0	-52.12	272.78	0.41	-51.71
CC1CCS(=O)(=O)N1C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004971893	0	35	1.0	-50.62	276.51	0.42	-50.20
CC1CCS(=O)(=O)N1C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004971894	0	40	1.0	-40.50	298.25	1.71	-38.79
CC1CCS(=O)(=O)N1C(=O)C1CNC2(CCC2)CO1	REAL250004971894	1	39	0.0	-15.29	296.81	0.47	-14.82
CC1CCS(=O)(=O)N1C(=O)C(N)C1CCCOC1	REAL250004971895	0	38	0.0	-14.12	282.24	-0.93	-15.05
CC1CCS(=O)(=O)N1C(=O)C1CCN(CC[NH3+])CC1	REAL250004971896	0	43	1.0	-52.36	321.12	-0.85	-53.21
CC1CCS(=O)(=O)N1C(=O)C1(N)CC(F)(F)C1	REAL250004971897	0	31	0.0	-11.63	251.20	0.28	-11.35
CC1CCS(=O)(=O)N1C(=O)C1=CN(CC[NH3+])N=C1	REAL250004971898	0	35	1.0	-56.55	280.88	-0.89	-57.44
NC1=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CC=C1Cl	REAL250004971899	0	32	0.0	-64.58	295.29	-2.56	-67.14
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971900	0	28	-1.0	-45.94	269.77	-3.65	-49.59
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971900	1	29	0.0	-45.16	273.36	-3.38	-48.54
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971901	0	31	-1.0	-43.30	290.67	-2.88	-46.18
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971901	1	32	0.0	-43.52	291.81	-2.57	-46.09
NOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971902	0	26	-1.0	-47.69	262.58	-2.95	-50.64
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971903	0	29	0.0	-42.17	274.00	-2.02	-44.19
NC1=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=CC=C1Cl	REAL250004971904	0	29	-1.0	-44.82	279.69	-2.78	-47.60
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971905	0	32	0.0	-54.14	295.56	-1.48	-55.62
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971906	0	32	0.0	-42.35	290.95	-2.49	-44.84
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971907	0	28	-1.0	-46.26	270.05	-3.70	-49.96
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971907	1	29	0.0	-45.15	273.36	-3.38	-48.53
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971908	0	32	0.0	-40.88	290.87	-1.51	-42.39
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971909	0	28	-1.0	-46.26	270.05	-3.70	-49.96
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971909	1	29	0.0	-45.14	273.36	-3.38	-48.52
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971910	0	32	0.0	-40.56	295.66	-1.17	-41.73
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971911	0	32	0.0	-40.91	290.85	-1.51	-42.42
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971912	0	32	0.0	-59.97	291.17	-2.67	-62.64
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971913	0	32	0.0	-42.30	290.95	-2.49	-44.79
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971914	0	32	0.0	-42.27	290.95	-2.49	-44.76
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971915	0	31	-1.0	-43.29	290.67	-2.88	-46.17
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971915	1	32	0.0	-43.54	291.80	-2.57	-46.11
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971916	0	32	0.0	-40.92	290.87	-1.51	-42.43
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971917	0	29	-1.0	-47.58	283.48	-2.24	-49.82
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(N)=C1	REAL250004971918	0	29	-1.0	-47.62	283.48	-2.25	-49.87
NC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=CC=C1Cl	REAL250004971919	0	28	-1.0	-40.24	276.53	-3.56	-43.80
NC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CC=C1Cl	REAL250004971920	0	30	0.0	-61.56	284.16	-2.60	-64.16
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971921	0	41	0.0	-68.98	329.85	-2.13	-71.11
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2COCCO2)CC1	REAL250004971922	0	39	0.0	-49.74	324.28	-2.25	-51.99
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971923	0	41	0.0	-42.58	328.24	-2.20	-44.78
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971924	0	39	0.0	-58.25	321.06	-2.16	-60.41
O=C([N-]S(=O)(=O)CCC1COCCO1)C1CCC[NH2+]1	REAL250004971925	0	39	0.0	-42.81	316.85	-1.33	-44.14
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971926	0	38	0.0	-67.02	316.17	-2.75	-69.77
CC(N)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971927	0	34	-1.0	-45.94	290.93	-3.89	-49.83
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971927	1	35	0.0	-47.05	294.24	-3.57	-50.62
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971928	0	40	-1.0	-46.14	327.68	-2.11	-48.25
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971928	1	41	0.0	-45.78	328.80	-1.81	-47.59
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971929	0	41	0.0	-72.44	337.67	-1.96	-74.40
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971930	0	37	-1.0	-46.20	311.53	-3.05	-49.25
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971930	1	38	0.0	-45.54	312.67	-2.75	-48.29
NOCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971931	0	32	-1.0	-50.98	283.46	-3.26	-54.24
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971932	0	35	0.0	-44.04	294.86	-2.22	-46.26
NC1(C(=O)[N-]S(=O)(=O)CCC2COCCO2)CC1	REAL250004971933	0	35	-1.0	-48.18	300.57	-2.96	-51.14
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971934	0	38	0.0	-56.41	316.42	-1.67	-58.08
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971935	0	38	0.0	-43.70	311.83	-2.72	-46.42
O=C([N-]S(=O)(=O)CCC1COCCO1)C1CC[NH2+]C1	REAL250004971936	0	39	0.0	-55.70	316.88	-1.52	-57.22
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971937	0	41	0.0	-40.65	333.71	-0.86	-41.51
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971938	0	39	0.0	-40.59	326.51	-0.65	-41.24
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971939	0	34	-1.0	-49.21	290.93	-3.89	-53.10
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971939	1	35	0.0	-46.74	293.85	-3.49	-50.23
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971940	0	38	0.0	-42.91	311.74	-1.69	-44.60
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971941	0	40	-1.0	-46.73	326.78	-2.43	-49.16
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971941	1	41	0.0	-45.52	328.78	-1.80	-47.32
O=C([N-]S(=O)(=O)CCC1COCCO1)[C@@H]1CCC[NH2+]1	REAL250004971942	0	39	0.0	-42.51	317.59	-1.32	-43.83
C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971943	0	34	-1.0	-45.89	290.90	-3.88	-49.77
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971943	1	35	0.0	-46.73	293.83	-3.49	-50.22
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971944	0	40	-1.0	-50.21	324.44	-2.48	-52.69
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971944	1	41	0.0	-45.99	327.49	-2.15	-48.14
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971945	0	38	0.0	-42.60	316.54	-1.37	-43.97
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC2COCCO2)C1	REAL250004971946	0	39	0.0	-67.20	321.00	-2.32	-69.52
CCCC(N)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971947	0	40	-1.0	-49.68	331.10	-2.32	-52.00
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971947	1	41	0.0	-45.68	334.19	-1.99	-47.67
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971948	0	38	0.0	-42.96	311.75	-1.70	-44.66
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971949	0	38	0.0	-62.26	312.07	-2.86	-65.12
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971950	0	38	0.0	-44.07	311.80	-2.71	-46.78
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971951	0	38	0.0	-43.70	311.80	-2.71	-46.41
NC1(C(=O)[N-]S(=O)(=O)CCC2COCCO2)CCC1	REAL250004971952	0	38	-1.0	-48.26	316.44	-2.49	-50.75
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2COCCO2)CCC1	REAL250004971952	1	39	0.0	-51.50	318.39	-2.21	-53.71
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971953	0	39	0.0	-63.42	328.48	-3.19	-66.61
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971954	0	41	0.0	-65.77	334.15	-2.01	-67.78
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971955	0	41	0.0	-41.75	327.10	-2.14	-43.89
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971956	0	37	-1.0	-46.17	311.55	-3.06	-49.23
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971956	1	38	0.0	-45.52	312.69	-2.76	-48.28
COCC(N)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971957	0	38	-1.0	-47.48	324.01	-4.76	-52.24
CC1(C(=O)[N-]S(=O)(=O)CCC2COCCO2)C[NH2+]C1	REAL250004971958	0	39	0.0	-55.76	319.41	-1.81	-57.57
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971959	0	39	0.0	-63.41	327.08	-3.44	-66.85
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971960	0	37	0.0	-44.58	322.29	-0.87	-45.45
C#CCNCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971960	1	36	-1.0	-49.87	319.31	-2.24	-52.11
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971961	0	41	0.0	-41.25	333.43	-0.86	-42.11
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971962	0	41	0.0	-57.30	333.81	-0.98	-58.28
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971963	0	41	0.0	-42.76	330.55	-1.02	-43.78
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC2COCCO2)C1	REAL250004971964	0	39	0.0	-65.40	320.41	-2.36	-67.76
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971965	0	41	0.0	-63.27	328.36	-2.22	-65.49
NC(C(=O)[N-]S(=O)(=O)CCC1COCCO1)C1CC1	REAL250004971966	0	38	-1.0	-50.47	321.14	-2.35	-52.82
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1COCCO1)C1CC1	REAL250004971966	1	39	0.0	-48.24	320.22	-2.02	-50.26
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971967	0	41	0.0	-68.71	333.35	-2.23	-70.94
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971968	0	38	0.0	-42.93	311.73	-1.68	-44.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2COCCO2)CC1	REAL250004971969	0	39	0.0	-50.28	322.48	-0.76	-51.04
O=C([N-]S(=O)(=O)CCC1COCCO1)C1=CC[NH2+]C1	REAL250004971970	0	37	0.0	-66.89	311.86	-1.59	-68.48
C=CCC(N)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971971	0	38	-1.0	-45.92	324.83	-2.54	-48.46
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971971	1	39	0.0	-43.14	327.00	-2.24	-45.38
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971972	0	38	-1.0	-52.15	316.86	-6.07	-58.22
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971973	0	38	-1.0	-52.15	316.86	-6.07	-58.22
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971974	0	41	0.0	-54.10	338.10	-0.82	-54.92
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971975	0	38	0.0	-67.21	322.64	-2.70	-69.91
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971976	0	35	-1.0	-50.93	304.36	-2.56	-53.49
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971977	0	35	-1.0	-52.37	303.66	-2.54	-54.91
NOCCCC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971978	0	38	-1.0	-50.82	325.91	-2.71	-53.53
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971979	0	38	-1.0	-47.51	323.99	-4.76	-52.27
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971980	0	38	-1.0	-52.94	319.82	-1.81	-54.75
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971981	0	41	0.0	-43.17	330.26	-1.91	-45.08
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971982	0	41	0.0	-42.73	330.26	-1.91	-44.64
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971983	0	34	-1.0	-45.11	296.85	-3.74	-48.85
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971984	0	40	-1.0	-46.32	333.05	-2.29	-48.61
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971984	1	41	0.0	-45.90	334.19	-1.99	-47.89
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1COCCO1	REAL250004971985	0	36	0.0	-63.92	305.02	-2.79	-66.71
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004971986	0	37	0.0	-53.48	321.37	-2.68	-56.16
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004971987	0	37	0.0	-62.52	318.14	-2.54	-65.06
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004971988	0	37	0.0	-46.00	313.92	-1.76	-47.76
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004971989	0	36	0.0	-70.93	313.22	-3.17	-74.10
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250004971990	0	32	-1.0	-53.65	287.98	-4.31	-57.96
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004971990	1	33	0.0	-50.14	290.90	-3.93	-54.07
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004971991	0	35	-1.0	-54.00	306.66	-3.51	-57.51
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004971991	1	36	0.0	-48.64	309.76	-3.18	-51.82
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)CON	REAL250004971992	0	30	-1.0	-54.93	280.51	-3.55	-58.48
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004971993	0	33	0.0	-47.24	291.91	-2.63	-49.87
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004971994	0	33	-1.0	-51.94	297.65	-3.40	-55.34
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004971995	0	36	0.0	-60.04	313.46	-2.09	-62.13
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004971996	0	36	0.0	-47.52	308.88	-3.10	-50.62
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004971997	0	37	0.0	-61.86	314.51	-1.90	-63.76
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004971998	0	37	0.0	-43.70	323.60	-1.08	-44.78
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004971999	0	32	-1.0	-50.33	288.00	-4.32	-54.65
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004971999	1	33	0.0	-50.14	290.92	-3.93	-54.07
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004972000	0	36	0.0	-46.18	308.81	-2.12	-48.30
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004972001	0	37	0.0	-46.88	315.09	-1.81	-48.69
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004972002	0	32	-1.0	-53.29	287.70	-4.25	-57.54
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004972002	1	33	0.0	-50.20	291.29	-3.99	-54.19
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004972003	0	36	0.0	-45.72	313.59	-1.78	-47.50
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004972004	0	37	0.0	-70.67	318.06	-2.76	-73.43
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004972005	0	36	0.0	-46.23	308.79	-2.12	-48.35
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004972006	0	36	0.0	-65.99	309.11	-3.28	-69.27
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004972007	0	36	0.0	-47.50	308.90	-3.11	-50.61
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004972008	0	36	0.0	-47.85	308.88	-3.10	-50.95
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004972009	0	36	-1.0	-52.22	313.52	-2.92	-55.14
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004972009	1	37	0.0	-52.23	315.49	-2.65	-54.88
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004972010	0	35	-1.0	-50.57	308.63	-3.49	-54.06
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004972010	1	36	0.0	-48.81	309.74	-3.18	-51.99
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004972011	0	37	0.0	-58.99	316.50	-2.24	-61.23
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004972012	0	35	0.0	-47.54	319.34	-1.29	-48.83
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004972012	1	34	-1.0	-54.03	316.36	-2.67	-56.70
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004972013	0	37	0.0	-69.67	317.48	-2.79	-72.46
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004972014	0	36	-1.0	-54.79	314.11	-2.57	-57.36
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004972014	1	37	0.0	-51.79	317.29	-2.46	-54.25
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004972015	0	36	0.0	-46.26	308.82	-2.12	-48.38
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CN=C2OC)CC1	REAL250004972016	0	37	0.0	-51.04	319.55	-1.20	-52.24
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004972017	0	35	0.0	-69.17	308.96	-2.06	-71.23
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004972018	0	36	-1.0	-53.80	319.90	-2.98	-56.78
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CN=C1OC	REAL250004972018	1	37	0.0	-48.86	322.97	-2.64	-51.50
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004972019	0	33	-1.0	-56.32	300.74	-2.85	-59.17
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004972020	0	33	-1.0	-56.25	300.72	-2.85	-59.10
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004972021	0	32	-1.0	-47.15	294.48	-4.18	-51.33
COC1=NC=C(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004972022	0	34	0.0	-67.57	302.10	-3.21	-70.78
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972023	0	42	-1.0	-43.16	346.04	-0.40	-43.56
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972023	1	43	0.0	-42.85	347.11	-0.12	-42.97
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972024	0	42	-1.0	-43.16	346.03	-0.40	-43.56
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972024	1	43	0.0	-42.87	347.12	-0.12	-42.99
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972025	0	43	0.0	-40.68	347.55	0.23	-40.45
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972026	0	41	0.0	-38.67	332.71	0.90	-37.77
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972027	0	43	0.0	-40.77	347.55	0.23	-40.54
O=C([N-]S(=O)(=O)CCOC1CCC1)C12CC(C1)C[NH2+]2	REAL250004972028	0	39	0.0	-46.83	323.13	0.32	-46.51
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972029	0	40	-1.0	-46.07	339.69	-0.38	-46.45
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972029	1	41	0.0	-44.33	342.78	-0.05	-44.38
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972030	0	41	0.0	-54.67	328.77	0.40	-54.27
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972031	0	40	0.0	-66.07	325.63	-0.75	-66.82
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCOC2CCC2)CC1	REAL250004972032	0	38	0.0	-47.21	320.08	-0.88	-48.09
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972033	0	40	0.0	-59.64	320.91	-1.00	-60.64
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C1	REAL250004972034	0	39	0.0	-76.66	327.75	-0.32	-76.98
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972035	0	41	0.0	-44.10	334.59	0.12	-43.98
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C1	REAL250004972036	0	41	0.0	-57.92	337.83	0.82	-57.10
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972037	0	41	0.0	-67.53	338.14	-1.43	-68.96
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCOC2CCC2)CC1	REAL250004972038	0	41	0.0	-58.95	338.57	-0.10	-59.05
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCOC2CCC2)C1	REAL250004972039	0	41	0.0	-68.87	337.99	-0.17	-69.04
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972040	0	41	0.0	-38.18	328.59	-0.15	-38.33
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972041	0	38	0.0	-55.64	316.82	-0.78	-56.42
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004972042	0	39	0.0	-42.88	318.52	0.47	-42.41
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972043	0	39	0.0	-45.03	319.75	-1.03	-46.06
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004972044	0	39	0.0	-42.67	317.17	0.36	-42.31
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CCC[NH2+]1	REAL250004972045	0	38	0.0	-40.16	313.36	0.09	-40.07
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CC[NH2+]CC1	REAL250004972046	0	41	0.0	-63.64	331.55	0.64	-63.00
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOC2CCC2)=C1	REAL250004972047	0	37	-1.0	-51.93	323.74	0.76	-51.17
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C=C1	REAL250004972048	0	37	-1.0	-52.61	323.62	0.78	-51.83
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972049	0	37	0.0	-64.15	311.95	-1.37	-65.52
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CCC[NH2+]C1	REAL250004972050	0	41	0.0	-58.75	331.41	0.60	-58.15
CC(N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972051	0	33	-1.0	-45.61	286.41	-2.43	-48.04
CC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972051	1	34	0.0	-44.65	290.02	-2.18	-46.83
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972052	0	39	-1.0	-46.19	321.49	-0.76	-46.95
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972052	1	40	0.0	-43.37	324.58	-0.43	-43.80
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972053	0	42	-1.0	-46.33	344.02	-0.44	-46.77
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972053	1	43	0.0	-42.88	347.12	-0.12	-43.00
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972054	0	40	0.0	-69.31	333.45	-0.58	-69.89
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972055	0	37	-1.0	-46.03	323.11	-5.57	-51.60
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972056	0	36	-1.0	-42.88	307.34	-1.68	-44.56
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972056	1	37	0.0	-43.17	308.47	-1.37	-44.54
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972057	0	37	-1.0	-48.08	319.02	1.06	-47.02
NOCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972058	0	31	-1.0	-47.54	279.24	-1.88	-49.42
C[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972059	0	34	0.0	-41.73	290.64	-0.84	-42.57
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972060	0	42	-1.0	-43.25	337.97	-0.25	-43.50
NC1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CCCC1	REAL250004972061	0	40	-1.0	-45.52	328.44	-0.50	-46.02
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CCCC1	REAL250004972061	1	41	0.0	-49.73	332.35	-0.30	-50.03
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972062	0	43	0.0	-71.34	354.94	0.21	-71.13
NC1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CC1	REAL250004972063	0	34	-1.0	-44.70	296.35	-1.58	-46.28
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972064	0	37	0.0	-53.71	312.19	-0.28	-53.99
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004972065	0	39	0.0	-40.98	322.64	0.70	-40.28
CC(N)(C(=O)[N-]S(=O)(=O)CCOC1CCC1)C1CC1	REAL250004972066	0	40	-1.0	-44.99	332.13	-0.10	-45.09
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCOC1CCC1)C1CC1	REAL250004972066	1	41	0.0	-46.35	334.45	0.18	-46.17
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972067	0	37	0.0	-41.57	307.61	-1.34	-42.91
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972068	0	42	-1.0	-47.40	343.06	-0.37	-47.77
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972068	1	43	0.0	-45.91	345.15	-0.05	-45.96
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CC[NH2+]C1	REAL250004972069	0	38	0.0	-53.11	312.70	-0.15	-53.26
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972070	0	38	0.0	-64.16	327.86	-4.30	-68.46
NCC(=O)NCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972070	1	37	-1.0	-43.97	324.56	-4.70	-48.67
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972071	0	41	0.0	-40.13	343.99	1.57	-38.56
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972072	0	41	0.0	-50.31	343.86	1.28	-49.03
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972073	0	40	0.0	-38.24	329.49	0.53	-37.71
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972074	0	43	0.0	-50.49	351.04	1.10	-49.39
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972075	0	38	0.0	-38.22	322.31	0.72	-37.50
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972076	0	33	-1.0	-45.72	286.41	-2.43	-48.15
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972076	1	34	0.0	-44.42	289.63	-2.11	-46.53
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@H]1CCCC[NH2+]1	REAL250004972077	0	41	0.0	-38.81	331.52	0.90	-37.91
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972078	0	37	0.0	-40.58	307.53	-0.31	-40.89
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972079	0	39	-1.0	-46.20	321.49	-0.76	-46.96
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972079	1	40	0.0	-43.37	324.59	-0.43	-43.80
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@@H]1CCC[NH2+]1	REAL250004972080	0	38	0.0	-40.35	312.62	0.05	-40.30
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@@H]1CCCC[NH2+]1	REAL250004972081	0	41	0.0	-38.83	331.52	0.90	-37.93
C[C@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972082	0	33	-1.0	-45.63	286.40	-2.44	-48.07
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972082	1	34	0.0	-44.40	289.64	-2.11	-46.51
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972083	0	39	-1.0	-43.39	322.19	-1.07	-44.46
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972083	1	40	0.0	-43.80	323.27	-0.77	-44.57
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972084	0	42	-1.0	-46.20	339.49	-0.11	-46.31
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972084	1	43	0.0	-43.48	342.59	0.21	-43.27
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004972085	0	39	0.0	-68.25	325.44	0.67	-67.58
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972086	0	41	0.0	-38.75	332.84	0.87	-37.88
O=C([N-]S(=O)(=O)CCOC1CCC1)C1C[NH2+]CCO1	REAL250004972087	0	39	0.0	-61.79	323.60	-0.67	-62.46
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CNCCO1	REAL250004972087	1	38	-1.0	-48.91	320.43	-2.03	-50.94
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972088	0	37	0.0	-40.20	312.32	0.01	-40.19
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCOC2CCC2)C1	REAL250004972089	0	38	0.0	-64.04	316.78	-0.95	-64.99
CCCC(N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972090	0	39	-1.0	-46.26	326.88	-0.94	-47.20
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972090	1	40	0.0	-43.52	329.97	-0.61	-44.13
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CSCN1	REAL250004972091	0	35	-1.0	-44.37	312.05	-1.48	-45.85
O=C([N-]S(=O)(=O)CCOC1CCC1)C1CSC[NH2+]1	REAL250004972091	1	36	0.0	-37.86	312.45	-0.11	-37.97
COCCC(N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972092	0	40	-1.0	-43.88	341.01	-2.62	-46.50
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972092	1	41	0.0	-45.72	342.14	-2.31	-48.03
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972093	0	37	0.0	-40.55	307.53	-0.31	-40.86
CCCCC(N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972094	0	42	-1.0	-42.93	350.33	-0.13	-43.06
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972094	1	43	0.0	-43.47	351.47	0.17	-43.30
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972095	0	37	0.0	-59.57	307.85	-1.48	-61.05
CC1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CC[NH2+]C1	REAL250004972096	0	41	0.0	-54.16	332.07	0.35	-53.81
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972097	0	37	0.0	-41.60	307.60	-1.34	-42.94
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972098	0	37	0.0	-41.58	307.61	-1.34	-42.92
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972099	0	43	0.0	-39.28	340.21	0.07	-39.21
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C=N1	REAL250004972100	0	36	-1.0	-49.55	318.60	-0.14	-49.69
NC1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CCC1	REAL250004972101	0	37	-1.0	-44.92	312.23	-1.11	-46.03
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CCC1	REAL250004972101	1	38	0.0	-48.79	314.18	-0.83	-49.62
O=C([N-]S(=O)(=O)CCOC1CCC1)C1COCCN1	REAL250004972102	0	38	-1.0	-45.03	320.40	-2.83	-47.86
CC1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CCC[NH2+]1	REAL250004972103	0	41	0.0	-44.15	331.97	0.62	-43.53
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@@H]1COCCN1	REAL250004972104	0	38	-1.0	-44.57	319.70	-2.88	-47.45
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972105	0	38	0.0	-60.45	324.26	-1.81	-62.26
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972106	0	43	0.0	-60.90	346.05	-0.40	-61.30
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972107	0	40	0.0	-62.81	329.92	-0.63	-63.44
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972108	0	40	0.0	-39.25	322.87	-0.76	-40.01
O=C([N-]S(=O)(=O)CCOC1CCC1)C1(F)CC[NH2+]C1	REAL250004972109	0	38	0.0	-53.60	318.81	-0.12	-53.72
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972110	0	36	-1.0	-46.21	305.38	-1.70	-47.91
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972110	1	37	0.0	-43.08	308.47	-1.37	-44.45
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCOC1CCC1)C1CC1	REAL250004972111	0	41	0.0	-39.61	333.35	0.41	-39.20
COCC(N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972112	0	37	-1.0	-42.23	320.31	-3.45	-45.68
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972113	0	43	0.0	-66.78	336.89	-0.23	-67.01
CC1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C[NH2+]C1	REAL250004972114	0	38	0.0	-52.94	315.20	-0.44	-53.38
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972115	0	38	0.0	-62.91	320.57	-2.01	-64.92
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972116	0	36	0.0	-42.20	318.07	0.51	-41.69
C#CCNCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972116	1	35	-1.0	-46.43	315.10	-0.86	-47.29
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972117	0	43	0.0	-39.53	351.61	1.45	-38.08
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CCC1	REAL250004972118	0	41	0.0	-46.21	330.07	0.89	-45.32
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972119	0	40	0.0	-38.79	329.21	0.53	-38.26
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972120	0	43	0.0	-38.47	350.71	1.29	-37.18
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972121	0	41	0.0	-36.94	340.96	1.24	-35.70
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972122	0	41	0.0	-62.48	332.86	0.66	-61.82
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@@H]1C[NH2+]CCO1	REAL250004972123	0	39	0.0	-61.81	323.58	-0.67	-62.48
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@@H]1CNCCO1	REAL250004972123	1	38	-1.0	-49.04	320.42	-2.03	-51.07
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOC2CCC2)=N1	REAL250004972124	0	36	-1.0	-53.75	319.64	-0.25	-54.00
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCOC2CCC2)CCC1	REAL250004972125	0	41	0.0	-43.19	332.42	-0.23	-43.42
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972126	0	40	-1.0	-46.15	338.44	-0.20	-46.35
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972126	1	41	0.0	-42.25	341.58	0.13	-42.12
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@H]1C[NH2+]CCO1	REAL250004972127	0	39	0.0	-61.83	323.61	-0.67	-62.50
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@H]1CNCCO1	REAL250004972127	1	38	-1.0	-49.09	320.42	-2.03	-51.12
NC(C(=O)[N-]S(=O)(=O)CCOC1CCC1)C1CCC1	REAL250004972128	0	40	-1.0	-43.58	333.83	-0.40	-43.98
[NH3+]C(C(=O)[N-]S(=O)(=O)CCOC1CCC1)C1CCC1	REAL250004972128	1	41	0.0	-46.45	330.69	0.00	-46.45
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972129	0	40	0.0	-54.50	329.59	0.40	-54.10
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972130	0	40	0.0	-39.53	324.77	0.44	-39.09
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C1	REAL250004972131	0	38	0.0	-63.99	316.83	-0.95	-64.94
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972132	0	40	0.0	-60.60	324.14	-0.84	-61.44
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCOC2CCC2)N=C1	REAL250004972133	0	36	-1.0	-55.44	319.51	-1.11	-56.55
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972134	0	43	0.0	-64.25	355.19	1.30	-62.95
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@@H]1CSCN1	REAL250004972135	0	35	-1.0	-40.67	309.92	-1.49	-42.16
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@@H]1CSC[NH2+]1	REAL250004972135	1	36	0.0	-38.64	314.62	-0.09	-38.73
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972136	0	41	0.0	-42.32	328.46	0.69	-41.63
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972137	0	37	-1.0	-46.01	323.12	-5.57	-51.58
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972138	0	39	0.0	-38.51	319.71	-2.77	-41.28
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972139	0	41	0.0	-39.49	340.50	-2.21	-41.70
NC(C(=O)[N-]S(=O)(=O)CCOC1CCC1)C1CC1	REAL250004972140	0	37	-1.0	-43.49	314.44	-0.74	-44.23
[NH3+]C(C(=O)[N-]S(=O)(=O)CCOC1CCC1)C1CC1	REAL250004972140	1	38	0.0	-43.53	319.15	-0.48	-44.01
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972141	0	40	0.0	-65.77	329.13	-0.85	-66.62
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972142	0	37	0.0	-40.55	307.53	-0.32	-40.87
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CC1	REAL250004972143	0	38	0.0	-47.24	318.26	0.62	-46.62
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972144	0	42	-1.0	-46.13	348.37	-0.16	-46.29
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972144	1	43	0.0	-43.47	351.46	0.17	-43.30
NC1=CC(C(=O)[N-]S(=O)(=O)CCOC2CCC2)=CC=N1	REAL250004972145	0	36	-1.0	-47.96	318.98	-0.13	-48.09
CC1(C(N)C(=O)[N-]S(=O)(=O)CCOC2CCC2)CC1	REAL250004972146	0	40	-1.0	-47.09	334.44	-0.65	-47.74
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCOC2CCC2)C1	REAL250004972147	0	41	0.0	-65.24	333.20	-0.37	-65.61
O=C([N-]S(=O)(=O)CCOC1CCC1)C1=CC[NH2+]C1	REAL250004972148	0	36	0.0	-63.73	307.66	-0.22	-63.95
O=C([N-]S(=O)(=O)CCOC1CCC1)C1=CCC[NH2+]C1	REAL250004972149	0	39	0.0	-62.94	322.84	0.68	-62.26
C=CCC(N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972150	0	37	-1.0	-42.70	320.65	-1.16	-43.86
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972150	1	38	0.0	-40.87	322.78	-0.86	-41.73
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972151	0	37	-1.0	-45.02	314.57	-4.64	-49.66
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972152	0	37	-1.0	-45.02	314.57	-4.64	-49.66
O=C([N-]S(=O)(=O)CCOC1CCC1)[C@H]1CCC[NH2+]C1	REAL250004972153	0	41	0.0	-58.80	331.32	0.63	-58.17
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972154	0	38	0.0	-72.32	334.98	-0.79	-73.11
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCOC1CCC1)C1CC1	REAL250004972155	0	41	0.0	-39.56	333.36	0.41	-39.15
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCOC1CCC1)C1CC1	REAL250004972156	0	41	0.0	-39.69	333.86	0.40	-39.29
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972157	0	42	-1.0	-44.72	336.98	-0.49	-45.21
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972157	1	43	0.0	-46.16	338.17	-0.19	-46.35
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972158	0	41	0.0	-65.21	345.20	-1.97	-67.18
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972159	0	41	0.0	-64.67	340.89	-0.16	-64.83
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C1	REAL250004972160	0	41	0.0	-67.49	337.59	-0.24	-67.73
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CCC1	REAL250004972161	0	41	0.0	-51.44	332.77	-0.42	-51.86
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972162	0	43	0.0	-61.68	348.37	0.18	-61.50
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCOC2CCC2)CC1	REAL250004972163	0	41	0.0	-61.76	338.85	0.08	-61.68
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972164	0	40	0.0	-51.42	333.87	0.57	-50.85
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972165	0	40	-1.0	-48.77	335.86	-2.53	-51.30
NC1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CC=CC1	REAL250004972166	0	38	-1.0	-45.17	320.98	-0.62	-45.79
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CC=CC1	REAL250004972166	1	39	0.0	-48.22	324.41	-0.37	-48.59
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972167	0	37	0.0	-64.56	318.42	-1.32	-65.88
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972168	0	41	0.0	-51.00	346.67	1.12	-49.88
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972169	0	34	-1.0	-47.58	300.15	-1.18	-48.76
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972170	0	41	0.0	-58.64	334.28	-0.44	-59.08
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCOC3CCC3)C[C@@H]12	REAL250004972171	0	39	0.0	-65.87	329.05	-0.23	-66.10
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972172	0	34	-1.0	-48.92	299.44	-1.16	-50.08
NOCCCC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972173	0	37	-1.0	-47.34	321.68	-1.33	-48.67
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972174	0	37	-1.0	-42.21	320.31	-3.45	-45.66
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972175	0	43	0.0	-40.47	342.71	-0.02	-40.49
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972176	0	43	0.0	-40.40	342.70	-0.02	-40.42
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972177	0	37	-1.0	-49.42	315.60	-0.43	-49.85
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972178	0	40	0.0	-40.59	326.05	-0.53	-41.12
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972179	0	40	0.0	-40.66	326.06	-0.54	-41.20
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972180	0	41	0.0	-52.71	332.91	-0.37	-53.08
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972181	0	33	-1.0	-41.95	292.66	-2.37	-44.32
CCOCC(N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972182	0	40	-1.0	-42.42	342.16	-2.47	-44.89
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972183	0	39	-1.0	-42.95	328.83	-0.91	-43.86
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972183	1	40	0.0	-43.46	329.96	-0.61	-44.07
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972184	0	40	0.0	-67.24	334.30	-0.79	-68.03
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972185	0	41	0.0	-46.29	333.77	0.08	-46.21
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOC1CCC1	REAL250004972186	0	35	0.0	-61.26	300.80	-1.40	-62.66
CC1(C(=O)[N-]S(=O)(=O)CCOC2CCC2)CC([NH3+])C1	REAL250004972187	0	41	0.0	-64.09	336.02	-0.43	-64.52
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCOC3CCC3)C[C@H]12	REAL250004972188	0	39	0.0	-73.75	327.80	-0.20	-73.95
O=C([N-]S(=O)(=O)CCOC1CCC1)C1C=CC[NH2+]C1	REAL250004972189	0	39	0.0	-56.55	323.03	0.48	-56.07
CC1CC(C(=O)[N-]S(=O)(=O)CCOC2CCC2)C[NH2+]1	REAL250004972190	0	41	0.0	-52.47	333.69	0.55	-51.92
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972191	0	34	0.0	-66.36	301.59	-4.20	-70.56
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972192	0	30	-1.0	-47.41	276.05	-5.28	-52.69
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972192	1	31	0.0	-47.72	279.65	-5.02	-52.74
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972193	0	33	-1.0	-47.82	295.02	-4.54	-52.36
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972193	1	34	0.0	-45.93	298.10	-4.21	-50.14
NOCC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972194	0	28	-1.0	-48.96	268.87	-4.58	-53.54
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972195	0	31	0.0	-44.69	280.28	-3.66	-48.35
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C3NC(=O)NC3=C2)CC1	REAL250004972196	0	31	-1.0	-47.90	285.59	-4.42	-52.32
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972197	0	34	0.0	-56.21	301.83	-3.12	-59.33
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972198	0	34	0.0	-44.94	297.24	-4.13	-49.07
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972199	0	30	-1.0	-44.39	276.33	-5.34	-49.73
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972199	1	31	0.0	-47.76	279.64	-5.02	-52.78
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972200	0	34	0.0	-43.38	297.15	-3.15	-46.53
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972201	0	30	-1.0	-47.25	276.03	-5.29	-52.54
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972201	1	31	0.0	-47.48	279.65	-5.02	-52.50
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972202	0	34	0.0	-43.22	301.96	-2.81	-46.03
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972203	0	34	0.0	-43.48	297.16	-3.15	-46.63
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972204	0	34	0.0	-61.95	297.48	-4.31	-66.26
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972205	0	34	0.0	-44.46	297.24	-4.13	-48.59
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972206	0	34	0.0	-44.95	297.25	-4.13	-49.08
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972207	0	33	-1.0	-47.70	295.00	-4.54	-52.24
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972207	1	34	0.0	-46.19	298.09	-4.21	-50.40
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972208	0	34	0.0	-43.49	297.16	-3.16	-46.65
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2NC(=O)NC2=C1	REAL250004972209	0	32	0.0	-63.40	290.44	-4.24	-67.64
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972210	0	43	0.0	-64.05	346.69	-0.09	-64.14
CC(N)C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972211	0	39	-1.0	-45.64	321.15	-1.17	-46.81
CC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972211	1	40	0.0	-44.36	324.37	-0.84	-45.20
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972212	0	42	-1.0	-46.26	340.12	-0.43	-46.69
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972212	1	43	0.0	-43.07	343.20	-0.10	-43.17
NOCC(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972213	0	37	-1.0	-47.58	313.97	-0.61	-48.19
C[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972214	0	40	0.0	-41.68	325.38	0.43	-41.25
NC1(C(=O)[N-]S(=O)(=O)CCOC2CCCCC2)CC1	REAL250004972215	0	40	-1.0	-44.66	331.10	-0.31	-44.97
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972216	0	43	0.0	-53.63	346.93	0.99	-52.64
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972217	0	43	0.0	-41.48	342.34	-0.07	-41.55
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972218	0	39	-1.0	-42.67	321.45	-1.23	-43.90
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972218	1	40	0.0	-44.32	324.37	-0.84	-45.16
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972219	0	43	0.0	-40.49	342.27	0.96	-39.53
C[C@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972220	0	39	-1.0	-45.91	321.45	-1.23	-47.14
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972220	1	40	0.0	-44.31	324.38	-0.84	-45.15
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972221	0	43	0.0	-40.03	347.06	1.28	-38.75
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972222	0	43	0.0	-40.49	342.26	0.95	-39.54
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972223	0	43	0.0	-59.52	342.58	-0.20	-59.72
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972224	0	43	0.0	-41.46	342.35	-0.06	-41.52
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972225	0	43	0.0	-41.49	342.35	-0.06	-41.55
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972226	0	42	-1.0	-42.88	342.08	-0.41	-43.29
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972226	1	43	0.0	-42.98	343.21	-0.10	-43.08
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972227	0	43	0.0	-40.48	342.26	0.95	-39.53
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972228	0	40	-1.0	-48.97	334.19	0.11	-48.86
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972229	0	40	-1.0	-47.55	334.88	0.10	-47.45
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972230	0	39	-1.0	-41.89	327.39	-1.10	-42.99
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOC1CCCCC1	REAL250004972231	0	41	0.0	-61.20	335.54	-0.13	-61.33
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004972232	0	45	0.0	-65.51	359.04	-0.06	-65.57
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004972233	0	43	0.0	-46.68	353.48	-0.19	-46.87
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004972234	0	45	0.0	-40.04	357.41	-0.12	-40.16
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004972235	0	43	0.0	-55.16	350.24	-0.08	-55.24
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004972236	0	43	0.0	-39.69	346.72	0.76	-38.93
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004972237	0	42	0.0	-63.63	345.36	-0.67	-64.30
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(C)N	REAL250004972238	0	38	-1.0	-45.27	320.11	-1.81	-47.08
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004972238	1	39	0.0	-44.01	323.03	-1.42	-45.43
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004972239	0	44	-1.0	-45.55	354.89	-0.06	-45.61
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004972239	1	45	0.0	-43.00	357.98	0.27	-42.73
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004972240	0	45	0.0	-68.86	366.86	0.12	-68.74
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972241	0	41	-1.0	-45.61	338.79	-1.01	-46.62
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972241	1	42	0.0	-42.70	341.87	-0.68	-43.38
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CON	REAL250004972242	0	36	-1.0	-46.98	312.64	-1.18	-48.16
C[NH2+]CC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972243	0	39	0.0	-41.27	324.05	-0.14	-41.41
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004972244	0	39	-1.0	-45.63	329.36	-0.89	-46.52
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972245	0	42	0.0	-53.26	345.60	0.41	-52.85
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004972246	0	42	0.0	-41.10	341.01	-0.64	-41.74
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004972247	0	43	0.0	-52.60	346.10	0.54	-52.06
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004972248	0	45	0.0	-37.84	362.90	1.22	-36.62
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004972249	0	43	0.0	-37.70	355.72	1.42	-36.28
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004972250	0	38	-1.0	-42.03	320.11	-1.81	-43.84
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004972250	1	39	0.0	-44.29	323.42	-1.49	-45.78
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972251	0	42	0.0	-40.18	340.93	0.39	-39.79
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004972252	0	44	-1.0	-42.24	356.86	-0.04	-42.28
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004972252	1	45	0.0	-43.33	357.08	-0.07	-43.40
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004972253	0	43	0.0	-39.85	346.04	0.76	-39.09
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004972254	0	38	-1.0	-42.07	320.11	-1.81	-43.88
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004972254	1	39	0.0	-44.00	323.03	-1.42	-45.42
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004972255	0	44	-1.0	-45.58	354.92	-0.07	-45.65
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004972255	1	45	0.0	-42.99	357.98	0.26	-42.73
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972256	0	42	0.0	-39.76	345.73	0.71	-39.05
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004972257	0	43	0.0	-63.56	350.17	-0.26	-63.82
CCCC(N)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972258	0	44	-1.0	-45.62	360.29	-0.24	-45.86
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972258	1	45	0.0	-43.09	363.37	0.09	-43.00
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972259	0	42	0.0	-40.16	340.94	0.38	-39.78
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004972260	0	42	0.0	-59.06	341.27	-0.78	-59.84
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004972261	0	42	0.0	-41.08	341.01	-0.64	-41.72
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004972262	0	42	0.0	-41.12	341.01	-0.64	-41.76
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004972263	0	42	-1.0	-44.27	345.64	-0.42	-44.69
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004972263	1	43	0.0	-48.47	347.59	-0.14	-48.61
CC(C)CCOCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004972264	0	43	0.0	-59.90	357.66	-1.11	-61.01
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004972265	0	45	0.0	-62.18	363.33	0.06	-62.12
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004972266	0	45	0.0	-39.21	356.22	-0.08	-39.29
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972267	0	41	-1.0	-45.58	338.79	-1.01	-46.59
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972267	1	42	0.0	-42.70	341.87	-0.68	-43.38
COCC(N)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972268	0	42	-1.0	-41.56	353.71	-2.76	-44.32
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004972269	0	43	0.0	-52.49	348.61	0.26	-52.23
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972270	0	43	0.0	-60.25	356.29	-1.37	-61.62
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972271	0	41	0.0	-41.72	351.48	1.20	-40.52
C#CCNCC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972271	1	40	-1.0	-45.78	348.50	-0.17	-45.95
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972272	0	45	0.0	-38.38	362.61	1.22	-37.16
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972273	0	45	0.0	-53.97	363.00	1.10	-52.87
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972274	0	45	0.0	-39.83	359.74	1.06	-38.77
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004972275	0	43	0.0	-63.50	350.23	-0.25	-63.75
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004972276	0	45	0.0	-60.12	357.54	-0.16	-60.28
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004972277	0	42	-1.0	-42.87	347.84	-0.05	-42.92
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004972277	1	43	0.0	-43.11	352.57	0.21	-42.90
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004972278	0	45	0.0	-65.23	362.53	-0.16	-65.39
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972279	0	42	0.0	-40.15	340.93	0.38	-39.77
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOCCC(C)C)CC1	REAL250004972280	0	43	0.0	-46.75	353.84	0.87	-45.88
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004972281	0	41	0.0	-63.28	341.06	0.47	-62.81
C=CCC(N)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972282	0	42	-1.0	-45.36	352.03	-0.48	-45.84
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972282	1	43	0.0	-40.50	356.18	-0.16	-40.66
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004972283	0	42	-1.0	-49.72	347.89	-4.18	-53.90
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004972284	0	42	-1.0	-49.72	347.89	-4.18	-53.90
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972285	0	45	0.0	-50.92	367.28	1.26	-49.66
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004972286	0	42	0.0	-64.04	351.83	-0.63	-64.67
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004972287	0	39	-1.0	-48.32	332.84	-0.47	-48.79
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004972288	0	39	-1.0	-48.31	332.85	-0.47	-48.78
CC(C)CCOCCS(=O)(=O)[N-]C(=O)CCCON	REAL250004972289	0	42	-1.0	-46.72	355.09	-0.63	-47.35
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972290	0	42	-1.0	-41.58	353.71	-2.76	-44.34
CC(C)CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004972291	0	42	-1.0	-48.80	349.01	0.27	-48.53
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972292	0	45	0.0	-40.14	359.46	0.16	-39.98
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972293	0	45	0.0	-40.14	359.46	0.16	-39.98
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004972294	0	38	-1.0	-39.42	326.60	-1.67	-41.09
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972295	0	44	-1.0	-45.65	360.28	-0.24	-45.89
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCCC(C)C	REAL250004972295	1	45	0.0	-43.09	363.37	0.09	-43.00
CC(C)CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004972296	0	40	0.0	-60.80	334.21	-0.71	-61.51
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972297	0	42	-1.0	-42.95	350.55	-0.22	-43.17
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972297	1	43	0.0	-44.67	350.98	0.32	-44.35
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972298	0	42	-1.0	-46.13	348.53	-0.26	-46.39
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972298	1	43	0.0	-42.80	351.63	0.07	-42.73
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972299	0	43	0.0	-40.63	352.07	0.41	-40.22
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972300	0	41	0.0	-38.50	337.33	1.06	-37.44
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972301	0	43	0.0	-40.62	352.07	0.41	-40.21
O=C([N-]S(=O)(=O)CCOCC1CC1)C12CC(C1)C[NH2+]2	REAL250004972302	0	39	0.0	-46.75	327.65	0.51	-46.24
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972303	0	40	-1.0	-45.81	344.20	-0.19	-46.00
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972303	1	41	0.0	-44.20	347.29	0.14	-44.06
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972304	0	41	0.0	-54.08	338.07	0.67	-53.41
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972305	0	40	0.0	-65.84	330.15	-0.57	-66.41
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004972306	0	38	0.0	-47.08	324.59	-0.70	-47.78
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972307	0	40	0.0	-59.50	325.42	-0.82	-60.32
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004972308	0	39	0.0	-76.40	332.27	-0.14	-76.54
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972309	0	41	0.0	-44.08	339.13	0.30	-43.78
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004972310	0	41	0.0	-57.79	342.34	1.00	-56.79
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972311	0	41	0.0	-67.31	342.65	-1.25	-68.56
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004972312	0	41	0.0	-58.79	343.08	0.08	-58.71
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004972313	0	41	0.0	-68.64	342.51	0.01	-68.63
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972314	0	41	0.0	-38.31	333.10	0.05	-38.26
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972315	0	38	0.0	-55.53	321.36	-0.60	-56.13
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004972316	0	39	0.0	-42.79	323.12	0.63	-42.16
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972317	0	39	0.0	-45.10	324.26	-0.85	-45.95
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004972318	0	39	0.0	-40.59	319.89	0.56	-40.03
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CCC[NH2+]1	REAL250004972319	0	38	0.0	-40.01	317.87	0.27	-39.74
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CC[NH2+]CC1	REAL250004972320	0	41	0.0	-63.44	336.06	0.82	-62.62
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)=C1	REAL250004972321	0	37	-1.0	-51.61	328.25	0.95	-50.66
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C=C1	REAL250004972322	0	37	-1.0	-52.27	328.13	0.96	-51.31
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972323	0	37	0.0	-63.99	316.47	-1.18	-65.17
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CCC[NH2+]C1	REAL250004972324	0	41	0.0	-58.57	335.92	0.78	-57.79
CC(N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972325	0	33	-1.0	-45.68	291.22	-2.32	-48.00
CC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972325	1	34	0.0	-44.40	294.14	-1.93	-46.33
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972326	0	39	-1.0	-46.63	324.74	-0.91	-47.54
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972326	1	40	0.0	-43.66	328.19	-0.58	-44.24
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972327	0	42	-1.0	-46.13	348.53	-0.25	-46.38
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972327	1	43	0.0	-42.79	351.63	0.07	-42.72
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972328	0	40	0.0	-69.11	337.97	-0.39	-69.50
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972329	0	37	-1.0	-47.33	325.15	-5.36	-52.69
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972330	0	36	-1.0	-46.01	309.90	-1.52	-47.53
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972330	1	37	0.0	-43.06	312.98	-1.19	-44.25
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972331	0	37	-1.0	-47.62	322.92	1.24	-46.38
NOCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972332	0	31	-1.0	-47.36	283.75	-1.69	-49.05
C[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972333	0	34	0.0	-41.65	295.15	-0.66	-42.31
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972334	0	42	-1.0	-46.43	340.51	-0.09	-46.52
NC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCCC1	REAL250004972335	0	40	-1.0	-48.25	332.85	-0.31	-48.56
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCCC1	REAL250004972335	1	41	0.0	-49.66	336.86	-0.11	-49.77
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972336	0	43	0.0	-71.12	359.46	0.39	-70.73
NC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004972337	0	34	-1.0	-46.00	300.47	-1.40	-47.40
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972338	0	37	0.0	-53.63	316.71	-0.10	-53.73
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004972339	0	39	0.0	-37.45	326.54	0.95	-36.50
CC(N)(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CC1	REAL250004972340	0	40	-1.0	-47.69	335.34	0.02	-47.67
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CC1	REAL250004972340	1	41	0.0	-46.23	338.96	0.37	-45.86
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972341	0	37	0.0	-41.54	312.12	-1.15	-42.69
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972342	0	42	-1.0	-44.18	348.97	-0.07	-44.25
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972342	1	43	0.0	-45.85	349.92	0.18	-45.67
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CC[NH2+]C1	REAL250004972343	0	38	0.0	-52.90	317.18	0.04	-52.86
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972344	0	38	0.0	-64.06	332.38	-4.12	-68.18
NCC(=O)NCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972344	1	37	-1.0	-43.73	329.08	-4.52	-48.25
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972345	0	41	0.0	-40.05	348.51	1.75	-38.30
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972346	0	41	0.0	-50.17	348.38	1.47	-48.70
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972347	0	40	0.0	-38.18	334.00	0.70	-37.48
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972348	0	43	0.0	-50.29	355.56	1.28	-49.01
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972349	0	38	0.0	-38.08	326.82	0.91	-37.17
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972350	0	33	-1.0	-45.66	291.22	-2.32	-47.98
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972350	1	34	0.0	-44.38	294.15	-1.93	-46.31
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@H]1CCCC[NH2+]1	REAL250004972351	0	41	0.0	-38.69	336.03	1.09	-37.60
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972352	0	37	0.0	-40.49	312.04	-0.12	-40.61
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972353	0	39	-1.0	-42.65	327.99	-0.56	-43.21
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972353	1	40	0.0	-43.68	328.19	-0.58	-44.26
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1CCC[NH2+]1	REAL250004972354	0	38	0.0	-40.19	317.13	0.23	-39.96
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1CCCC[NH2+]1	REAL250004972355	0	41	0.0	-38.76	336.04	1.08	-37.68
C[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972356	0	33	-1.0	-45.50	290.93	-2.25	-47.75
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972356	1	34	0.0	-44.40	294.15	-1.93	-46.33
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972357	0	39	-1.0	-46.62	324.74	-0.91	-47.53
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972357	1	40	0.0	-43.31	329.10	-0.25	-43.56
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972358	0	42	-1.0	-45.94	344.00	0.07	-45.87
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972358	1	43	0.0	-43.41	347.11	0.39	-43.02
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004972359	0	39	0.0	-68.11	329.96	0.85	-67.26
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972360	0	41	0.0	-38.61	337.35	1.05	-37.56
O=C([N-]S(=O)(=O)CCOCC1CC1)C1C[NH2+]CCO1	REAL250004972361	0	39	0.0	-61.67	328.12	-0.49	-62.16
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CNCCO1	REAL250004972361	1	38	-1.0	-48.71	324.94	-1.85	-50.56
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972362	0	37	0.0	-40.08	316.84	0.20	-39.88
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004972363	0	38	0.0	-63.88	321.32	-0.77	-64.65
CCCC(N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972364	0	39	-1.0	-42.72	333.35	-0.72	-43.44
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972364	1	40	0.0	-43.49	334.48	-0.43	-43.92
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CSCN1	REAL250004972365	0	35	-1.0	-44.72	316.36	-1.12	-45.84
O=C([N-]S(=O)(=O)CCOCC1CC1)C1CSC[NH2+]1	REAL250004972365	1	36	0.0	-37.85	316.97	0.07	-37.78
COCCC(N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972366	0	40	-1.0	-46.96	343.57	-2.46	-49.42
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972366	1	41	0.0	-45.58	346.65	-2.13	-47.71
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972367	0	37	0.0	-40.47	312.04	-0.12	-40.59
CCCCC(N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972368	0	42	-1.0	-42.71	354.85	0.06	-42.65
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972368	1	43	0.0	-43.38	355.98	0.36	-43.02
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972369	0	37	0.0	-59.40	312.36	-1.29	-60.69
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC[NH2+]C1	REAL250004972370	0	41	0.0	-53.97	336.59	0.54	-53.43
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972371	0	37	0.0	-41.49	312.12	-1.15	-42.64
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972372	0	37	0.0	-41.55	312.12	-1.15	-42.70
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972373	0	43	0.0	-40.36	347.22	0.15	-40.21
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C=N1	REAL250004972374	0	36	-1.0	-49.26	323.12	0.04	-49.22
NC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCC1	REAL250004972375	0	37	-1.0	-47.30	315.37	-0.91	-48.21
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCC1	REAL250004972375	1	38	0.0	-48.65	318.67	-0.63	-49.28
O=C([N-]S(=O)(=O)CCOCC1CC1)C1COCCN1	REAL250004972376	0	38	-1.0	-44.86	324.91	-2.64	-47.50
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCC[NH2+]1	REAL250004972377	0	41	0.0	-44.06	336.49	0.80	-43.26
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1COCCN1	REAL250004972378	0	38	-1.0	-44.37	324.21	-2.70	-47.07
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972379	0	38	0.0	-60.30	328.77	-1.62	-61.92
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972380	0	43	0.0	-60.72	350.57	-0.22	-60.94
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972381	0	40	0.0	-62.57	334.44	-0.45	-63.02
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972382	0	40	0.0	-39.61	327.33	-0.59	-40.20
O=C([N-]S(=O)(=O)CCOCC1CC1)C1(F)CC[NH2+]C1	REAL250004972383	0	38	0.0	-53.48	323.33	0.06	-53.42
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972384	0	36	-1.0	-45.99	309.89	-1.52	-47.51
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972384	1	37	0.0	-42.99	312.97	-1.19	-44.18
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CC1	REAL250004972385	0	41	0.0	-39.45	337.87	0.60	-38.85
COCC(N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972386	0	37	-1.0	-42.02	324.82	-3.27	-45.29
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972387	0	43	0.0	-66.54	341.41	-0.05	-66.59
CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C[NH2+]C1	REAL250004972388	0	38	0.0	-52.81	319.72	-0.25	-53.06
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972389	0	38	0.0	-60.86	327.30	-1.90	-62.76
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972390	0	36	0.0	-42.10	322.59	0.69	-41.41
C#CCNCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972390	1	35	-1.0	-46.13	319.61	-0.68	-46.81
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972391	0	43	0.0	-39.47	356.12	1.63	-37.84
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCC1	REAL250004972392	0	41	0.0	-46.07	334.59	1.07	-45.00
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972393	0	40	0.0	-38.68	333.72	0.71	-37.97
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972394	0	43	0.0	-38.35	355.22	1.48	-36.87
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972395	0	41	0.0	-36.64	343.71	1.44	-35.20
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972396	0	41	0.0	-62.28	337.48	0.82	-61.46
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1C[NH2+]CCO1	REAL250004972397	0	39	0.0	-61.70	328.12	-0.49	-62.19
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1CNCCO1	REAL250004972397	1	38	-1.0	-48.70	324.95	-1.85	-50.55
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)=N1	REAL250004972398	0	36	-1.0	-53.49	324.16	-0.07	-53.56
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCOCC2CC2)CCC1	REAL250004972399	0	41	0.0	-43.05	336.93	-0.04	-43.09
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972400	0	40	-1.0	-45.87	342.95	-0.01	-45.88
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972400	1	41	0.0	-43.18	344.42	0.36	-42.82
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@H]1C[NH2+]CCO1	REAL250004972401	0	39	0.0	-61.69	328.12	-0.49	-62.18
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@H]1CNCCO1	REAL250004972401	1	38	-1.0	-48.82	324.94	-1.85	-50.67
NC(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CCC1	REAL250004972402	0	40	-1.0	-46.39	337.81	-0.20	-46.59
[NH3+]C(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CCC1	REAL250004972402	1	41	0.0	-46.28	335.22	0.18	-46.10
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972403	0	40	0.0	-54.31	334.10	0.58	-53.73
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972404	0	40	0.0	-41.48	328.29	0.57	-40.91
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004972405	0	38	0.0	-63.85	321.34	-0.77	-64.62
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972406	0	40	0.0	-60.43	328.65	-0.66	-61.09
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCOCC2CC2)N=C1	REAL250004972407	0	36	-1.0	-55.09	324.02	-0.93	-56.02
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972408	0	43	0.0	-64.05	359.71	1.49	-62.56
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1CSCN1	REAL250004972409	0	35	-1.0	-43.54	316.71	-1.17	-44.71
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@@H]1CSC[NH2+]1	REAL250004972409	1	36	0.0	-38.60	319.14	0.09	-38.51
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972410	0	41	0.0	-42.23	332.98	0.87	-41.36
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972411	0	37	-1.0	-47.34	325.15	-5.36	-52.70
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972412	0	39	0.0	-38.58	324.23	-2.59	-41.17
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972413	0	41	0.0	-39.30	345.02	-2.03	-41.33
NC(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CC1	REAL250004972414	0	37	-1.0	-43.20	318.95	-0.56	-43.76
[NH3+]C(C(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CC1	REAL250004972414	1	38	0.0	-46.05	320.54	-0.46	-46.51
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972415	0	40	0.0	-65.59	333.64	-0.67	-66.26
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972416	0	37	0.0	-40.47	312.04	-0.12	-40.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004972417	0	38	0.0	-46.99	323.31	0.61	-46.38
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972418	0	42	-1.0	-42.67	354.84	0.06	-42.61
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972418	1	43	0.0	-43.40	355.98	0.36	-43.04
NC1=CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)=CC=N1	REAL250004972419	0	36	-1.0	-47.72	323.50	0.06	-47.66
CC1(C(N)C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004972420	0	40	-1.0	-42.81	334.73	0.15	-42.66
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004972421	0	41	0.0	-66.63	338.44	-0.16	-66.79
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CC[NH2+]C1	REAL250004972422	0	36	0.0	-63.57	312.17	-0.04	-63.61
O=C([N-]S(=O)(=O)CCOCC1CC1)C1=CCC[NH2+]C1	REAL250004972423	0	39	0.0	-62.74	327.36	0.86	-61.88
C=CCC(N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972424	0	37	-1.0	-45.57	324.16	-1.00	-46.57
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972424	1	38	0.0	-40.77	327.29	-0.67	-41.44
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972425	0	37	-1.0	-44.82	319.09	-4.44	-49.26
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972426	0	37	-1.0	-44.82	319.09	-4.44	-49.26
O=C([N-]S(=O)(=O)CCOCC1CC1)[C@H]1CCC[NH2+]C1	REAL250004972427	0	41	0.0	-58.59	335.93	0.78	-57.81
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972428	0	38	0.0	-72.12	339.50	-0.60	-72.72
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CC1	REAL250004972429	0	41	0.0	-39.46	337.87	0.60	-38.86
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCOCC1CC1)C1CC1	REAL250004972430	0	41	0.0	-39.73	342.06	0.39	-39.34
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972431	0	42	-1.0	-47.44	340.06	-0.42	-47.86
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972431	1	43	0.0	-46.00	342.37	-0.04	-46.04
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972432	0	41	0.0	-65.05	349.72	-1.79	-66.84
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972433	0	41	0.0	-64.49	345.40	0.02	-64.47
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCOCC2CC2)C1	REAL250004972434	0	41	0.0	-67.35	342.11	-0.06	-67.41
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CCC1	REAL250004972435	0	41	0.0	-51.35	337.29	-0.24	-51.59
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972436	0	43	0.0	-61.47	352.89	0.36	-61.11
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCOCC2CC2)CC1	REAL250004972437	0	41	0.0	-61.61	343.37	0.26	-61.35
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972438	0	40	0.0	-51.29	338.39	0.75	-50.54
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972439	0	40	-1.0	-45.21	342.32	-2.30	-47.51
NC1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC=CC1	REAL250004972440	0	38	-1.0	-44.88	325.50	-0.44	-45.32
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOCC2CC2)CC=CC1	REAL250004972440	1	39	0.0	-48.12	328.93	-0.19	-48.31
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972441	0	37	0.0	-64.44	322.94	-1.14	-65.58
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972442	0	41	0.0	-50.84	351.19	1.31	-49.53
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972443	0	34	-1.0	-48.73	303.96	-0.98	-49.71
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972444	0	41	0.0	-58.42	338.82	-0.26	-58.68
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCOCC3CC3)C[C@@H]12	REAL250004972445	0	39	0.0	-65.68	333.59	-0.04	-65.72
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972446	0	34	-1.0	-48.68	303.96	-0.98	-49.66
NOCCCC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972447	0	37	-1.0	-47.08	326.20	-1.14	-48.22
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972448	0	37	-1.0	-43.97	324.30	-3.20	-47.17
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972449	0	43	0.0	-40.37	347.22	0.15	-40.22
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972450	0	43	0.0	-40.37	347.23	0.16	-40.21
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972451	0	37	-1.0	-49.20	320.12	-0.24	-49.44
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972452	0	40	0.0	-40.52	330.57	-0.35	-40.87
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972453	0	40	0.0	-40.52	330.57	-0.35	-40.87
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972454	0	41	0.0	-57.30	336.80	-0.12	-57.42
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972455	0	33	-1.0	-41.76	297.17	-2.19	-43.95
CCOCC(N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972456	0	40	-1.0	-42.16	346.67	-2.29	-44.45
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972457	0	39	-1.0	-45.99	331.39	-0.76	-46.75
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972457	1	40	0.0	-43.38	334.48	-0.43	-43.81
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972458	0	40	0.0	-65.63	334.57	-0.57	-66.20
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972459	0	41	0.0	-46.10	338.29	0.26	-45.84
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC1CC1	REAL250004972460	0	35	0.0	-61.11	305.32	-1.22	-62.33
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=N1	REAL250004973461	0	28	-1.0	-50.54	274.64	-1.70	-52.24
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1C[NH2+]CCO1	REAL250004973462	0	32	0.0	-59.96	283.89	-0.14	-60.10
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1CNCCO1	REAL250004973462	1	31	-1.0	-47.10	280.71	-1.50	-48.60
NC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCC1	REAL250004973463	0	33	-1.0	-45.02	293.58	0.02	-45.00
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CCC1	REAL250004973463	1	34	0.0	-45.48	290.49	0.48	-45.00
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973464	0	33	0.0	-53.64	289.87	0.82	-52.82
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973465	0	33	0.0	-40.70	284.06	0.79	-39.91
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973466	0	31	0.0	-61.73	276.53	-0.56	-62.29
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973467	0	33	0.0	-59.62	284.42	-0.44	-60.06
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)N=C1	REAL250004973468	0	29	-1.0	-53.84	279.79	-0.70	-54.54
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973469	0	36	0.0	-63.09	315.47	1.72	-61.37
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1CSCN1	REAL250004973470	0	28	-1.0	-42.90	272.34	-1.06	-43.96
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1CSC[NH2+]1	REAL250004973470	1	29	0.0	-38.90	274.70	0.28	-38.62
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973471	0	34	0.0	-41.40	288.94	1.10	-40.30
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973472	0	30	-1.0	-44.71	283.40	-5.15	-49.86
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973473	0	32	0.0	-38.11	279.99	-2.32	-40.43
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973474	0	34	0.0	-39.00	300.79	-1.76	-40.76
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1C2CCC[NH2+]C21	REAL250004973475	0	35	0.0	-55.41	300.58	1.79	-53.62
NC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004973476	0	30	-1.0	-45.53	277.20	-0.55	-46.08
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004973476	1	31	0.0	-42.80	279.44	-0.08	-42.88
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973477	0	33	0.0	-64.73	289.41	-0.43	-65.16
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973478	0	30	0.0	-39.72	267.83	0.09	-39.63
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004973479	0	31	0.0	-45.02	278.55	1.02	-44.00
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973480	0	35	-1.0	-44.74	308.66	0.26	-44.48
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973480	1	36	0.0	-42.82	311.75	0.59	-42.23
NC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=CC=N1	REAL250004973481	0	29	-1.0	-46.08	279.26	0.28	-45.80
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004973482	0	33	-1.0	-44.83	288.91	0.38	-44.45
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973483	0	34	0.0	-65.73	294.17	0.06	-65.67
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CC[NH2+]C1	REAL250004973484	0	29	0.0	-62.05	267.95	0.18	-61.87
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CCC[NH2+]C1	REAL250004973485	0	32	0.0	-60.88	283.14	1.09	-59.79
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973486	0	30	-1.0	-41.24	280.89	-0.74	-41.98
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973486	1	31	0.0	-42.51	281.99	-0.42	-42.93
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973487	0	30	-1.0	-43.73	274.89	-4.21	-47.94
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973488	0	30	-1.0	-43.73	274.89	-4.21	-47.94
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1CCC[NH2+]C1	REAL250004973489	0	34	0.0	-54.81	291.86	1.01	-53.80
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=CO1	REAL250004973490	0	31	0.0	-50.41	289.07	-0.63	-51.04
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C=CO1	REAL250004973490	1	30	-1.0	-45.75	285.60	-1.04	-46.79
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973491	0	31	0.0	-71.06	295.27	-0.37	-71.43
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004973492	0	34	0.0	-39.40	297.83	0.66	-38.74
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC1	REAL250004973493	0	34	0.0	-39.36	297.82	0.66	-38.70
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)OC=C1	REAL250004973494	0	31	0.0	-47.90	287.45	-0.69	-48.59
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973495	0	35	-1.0	-46.28	295.83	-0.16	-46.44
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973495	1	36	0.0	-44.11	298.14	0.21	-43.90
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973496	0	34	0.0	-64.02	305.49	-1.55	-65.57
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1[NH2+]CCC12CC2	REAL250004973497	0	35	0.0	-40.97	301.70	1.88	-39.09
NC1=CN(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)N=C1	REAL250004973498	0	30	-1.0	-50.19	287.16	-0.80	-50.99
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973499	0	34	0.0	-63.15	301.17	0.26	-62.89
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973500	0	34	0.0	-66.46	297.88	0.18	-66.28
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CCC1	REAL250004973501	0	34	0.0	-52.14	294.91	0.05	-52.09
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973502	0	36	0.0	-60.57	308.66	0.60	-59.97
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC1	REAL250004973503	0	34	0.0	-60.51	299.14	0.50	-60.01
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973504	0	33	0.0	-50.55	294.16	0.98	-49.57
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973505	0	33	-1.0	-44.07	298.09	-2.06	-46.13
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC=CC1	REAL250004973506	0	31	-1.0	-43.45	281.29	-0.21	-43.66
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC=CC1	REAL250004973506	1	32	0.0	-46.24	284.72	0.05	-46.19
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973507	0	30	0.0	-63.43	278.70	-0.91	-64.34
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=N1	REAL250004973508	0	30	-1.0	-53.77	285.20	-0.97	-54.74
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973509	0	34	0.0	-50.22	306.96	1.54	-48.68
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973510	0	27	-1.0	-47.35	259.73	-0.63	-47.98
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=NO1	REAL250004973511	0	29	-1.0	-48.97	283.71	-1.74	-50.71
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=NO1	REAL250004973511	1	30	0.0	-79.66	287.17	-1.34	-81.00
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973512	0	34	0.0	-58.45	294.96	0.01	-58.44
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=C(F)C=C3)C[C@@H]12	REAL250004973513	0	32	0.0	-64.76	289.34	0.17	-64.59
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973514	0	27	-1.0	-46.00	260.42	-0.63	-46.63
NOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973515	0	30	-1.0	-45.90	281.97	-0.91	-46.81
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=C1	REAL250004973516	0	31	0.0	-65.43	291.43	-2.46	-67.89
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=NN1	REAL250004973516	1	31	0.0	-81.92	291.33	-2.44	-84.36
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)=C1	REAL250004973516	1	30	-1.0	-43.35	287.96	-2.86	-46.21
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973517	0	30	-1.0	-40.88	280.59	-3.04	-43.92
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973518	0	36	0.0	-40.09	303.00	0.43	-39.66
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973519	0	36	0.0	-38.77	300.49	0.52	-38.25
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=C(F)C=C3)(C1)[NH2+]C2	REAL250004973520	0	35	0.0	-43.64	305.20	1.22	-42.42
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973521	0	30	-1.0	-47.61	275.88	0.11	-47.50
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1)C[NH2+]C2	REAL250004973522	0	35	0.0	-62.44	302.32	1.57	-60.87
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973523	0	33	0.0	-40.15	286.34	-0.08	-40.23
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973524	0	33	0.0	-40.18	286.34	-0.08	-40.26
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973525	0	34	0.0	-48.73	293.83	0.02	-48.71
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973526	0	26	-1.0	-38.61	253.48	-1.95	-40.56
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973527	0	33	-1.0	-42.85	301.93	-2.00	-44.85
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973528	0	32	-1.0	-41.64	289.12	-0.49	-42.13
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973528	1	33	0.0	-42.86	290.25	-0.19	-43.05
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973529	0	33	0.0	-66.00	294.58	-0.41	-66.41
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973530	0	34	0.0	-43.69	293.18	0.37	-43.32
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250004973531	0	28	0.0	-60.33	261.09	-0.99	-61.32
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973532	0	35	0.0	-55.17	299.75	0.38	-54.79
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004973533	0	35	0.0	-64.50	298.82	1.42	-63.08
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1=CC[NH2+]CCC1	REAL250004973534	0	35	0.0	-65.70	298.00	1.74	-63.96
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC([NH3+])C1	REAL250004973535	0	34	0.0	-63.04	296.32	-0.01	-63.05
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C1	REAL250004973536	0	35	0.0	-66.01	306.10	0.91	-65.10
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)CC=CC1	REAL250004973537	0	35	0.0	-48.59	299.09	1.38	-47.21
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1CC[NH2+]C12CC2	REAL250004973538	0	35	0.0	-52.69	303.24	1.49	-51.20
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=C(F)C=C3)C[C@H]12	REAL250004973539	0	32	0.0	-72.47	288.10	0.19	-72.28
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)C1C=CC[NH2+]C1	REAL250004973540	0	32	0.0	-55.55	283.35	0.88	-54.67
O=C([N-]S(=O)(=O)C1=CC=C(F)C=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004973541	0	35	0.0	-38.90	295.72	1.53	-37.37
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C=C2)C[NH2+]1	REAL250004973542	0	34	0.0	-51.16	293.99	0.97	-50.19
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973543	0	30	0.0	-64.93	288.49	-0.74	-65.67
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)CC1	REAL250004973544	0	28	0.0	-46.56	282.96	-0.89	-47.45
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973545	0	30	0.0	-58.19	286.84	-0.86	-59.05
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973546	0	28	0.0	-54.91	279.70	-0.73	-55.64
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1CCC[NH2+]1	REAL250004973547	0	28	0.0	-39.41	275.48	0.04	-39.37
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973548	0	27	0.0	-62.85	274.82	-1.39	-64.24
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973549	0	23	-1.0	-40.88	249.57	-2.53	-43.41
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973549	1	24	0.0	-44.08	252.88	-2.21	-46.29
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973550	0	29	-1.0	-45.24	283.09	-1.11	-46.35
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973550	1	30	0.0	-43.14	286.54	-0.78	-43.92
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973551	0	30	0.0	-67.86	296.32	-0.60	-68.46
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973552	0	26	-1.0	-41.27	270.18	-1.69	-42.96
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973552	1	27	0.0	-42.29	271.32	-1.39	-43.68
NOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973553	0	21	-1.0	-45.40	242.10	-1.77	-47.17
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973554	0	24	0.0	-40.81	253.51	-0.85	-41.66
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)CC1	REAL250004973555	0	24	-1.0	-42.58	259.20	-1.60	-44.18
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973556	0	27	0.0	-52.56	275.06	-0.30	-52.86
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973557	0	27	0.0	-41.31	270.47	-1.32	-42.63
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1CC[NH2+]C1	REAL250004973558	0	28	0.0	-54.35	276.07	-0.11	-54.46
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973559	0	30	0.0	-37.50	292.35	0.51	-36.99
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973560	0	28	0.0	-37.22	285.18	0.71	-36.51
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973561	0	23	-1.0	-43.66	249.28	-2.47	-46.13
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973561	1	24	0.0	-44.09	252.87	-2.20	-46.29
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973562	0	27	0.0	-39.80	270.36	-0.33	-40.13
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973563	0	29	-1.0	-44.42	284.34	-0.78	-45.20
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973563	1	30	0.0	-43.11	286.53	-0.78	-43.89
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)[C@@H]1CCC[NH2+]1	REAL250004973564	0	28	0.0	-40.27	276.65	-0.01	-40.28
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973565	0	23	-1.0	-43.75	249.26	-2.47	-46.22
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973565	1	24	0.0	-43.64	252.48	-2.13	-45.77
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973566	0	29	-1.0	-45.18	283.08	-1.10	-46.28
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973566	1	30	0.0	-42.43	287.43	-0.46	-42.89
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973567	0	27	0.0	-39.29	275.19	0.00	-39.29
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)C1	REAL250004973568	0	28	0.0	-62.57	279.68	-0.97	-63.54
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973569	0	29	-1.0	-41.28	291.70	-0.93	-42.21
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973569	1	30	0.0	-43.01	292.83	-0.63	-43.64
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973570	0	27	0.0	-39.80	270.39	-0.34	-40.14
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973571	0	27	0.0	-58.52	270.71	-1.49	-60.01
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973572	0	27	0.0	-40.83	270.46	-1.31	-42.14
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973573	0	27	0.0	-41.29	270.46	-1.31	-42.60
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)CCC1	REAL250004973574	0	27	-1.0	-43.00	275.09	-1.12	-44.12
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)CCC1	REAL250004973574	1	28	0.0	-46.25	277.05	-0.84	-47.09
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973575	0	28	0.0	-59.12	287.12	-1.70	-60.82
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973576	0	30	0.0	-61.31	292.79	-0.65	-61.96
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973577	0	30	0.0	-56.71	285.38	-1.00	-57.71
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973578	0	26	-1.0	-41.31	270.19	-1.69	-43.00
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973578	1	27	0.0	-42.57	271.32	-1.39	-43.96
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973579	0	27	-1.0	-40.53	283.17	-3.47	-44.00
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)C[NH2+]C1	REAL250004973580	0	28	0.0	-52.07	278.06	-0.44	-52.51
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973581	0	28	0.0	-59.19	285.73	-1.96	-61.15
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973582	0	26	0.0	-41.20	280.94	0.50	-40.70
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973582	1	25	-1.0	-44.36	277.96	-0.88	-45.24
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973583	0	30	0.0	-37.99	292.07	0.50	-37.49
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973584	0	30	0.0	-53.45	292.45	0.38	-53.07
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973585	0	30	0.0	-39.12	289.24	0.39	-38.73
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)C1	REAL250004973586	0	28	0.0	-62.59	279.68	-0.96	-63.55
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973587	0	30	0.0	-59.61	287.00	-0.87	-60.48
NC(C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1)C1CC1	REAL250004973588	0	27	-1.0	-45.30	279.75	-0.98	-46.28
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1)C1CC1	REAL250004973588	1	28	0.0	-45.80	278.89	-0.67	-46.47
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973589	0	30	0.0	-64.59	291.99	-0.87	-65.46
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973590	0	27	0.0	-39.82	270.37	-0.33	-40.15
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)S2)CC1	REAL250004973591	0	28	0.0	-45.03	281.11	0.60	-44.43
O=C([N-]S(=O)(=O)C1=CC=C(Cl)S1)C1=CC[NH2+]C1	REAL250004973592	0	26	0.0	-61.80	270.54	-0.28	-62.08
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973593	0	27	-1.0	-40.94	283.48	-1.18	-42.12
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973593	1	28	0.0	-42.64	284.57	-0.86	-43.50
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973594	0	27	-1.0	-45.35	279.29	-4.84	-50.19
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973595	0	27	-1.0	-45.35	279.29	-4.84	-50.19
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973596	0	30	0.0	-50.39	296.74	0.55	-49.84
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973597	0	24	-1.0	-46.80	262.30	-1.06	-47.86
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973598	0	24	-1.0	-45.39	262.99	-1.07	-46.46
NOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973599	0	27	-1.0	-45.32	284.55	-1.35	-46.67
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973600	0	27	-1.0	-42.49	282.64	-3.40	-45.89
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973601	0	27	-1.0	-47.27	278.47	-0.33	-47.60
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973602	0	30	0.0	-39.87	288.92	-0.51	-40.38
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973603	0	30	0.0	-40.33	288.93	-0.52	-40.85
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973604	0	23	-1.0	-40.16	255.51	-2.38	-42.54
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973605	0	29	-1.0	-41.26	291.69	-0.92	-42.18
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973605	1	30	0.0	-42.99	292.82	-0.62	-43.61
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)S1	REAL250004973606	0	25	0.0	-60.09	263.65	-1.42	-61.51
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004973607	0	32	-1.0	-50.31	284.79	-2.95	-53.26
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004973607	1	33	0.0	-48.38	288.39	-2.68	-51.06
NOCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004973608	0	30	-1.0	-51.91	277.61	-2.24	-54.15
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004973609	0	33	0.0	-45.49	289.02	-1.32	-46.81
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCOC3=C2)CC1	REAL250004973610	0	33	-1.0	-51.01	294.33	-2.08	-53.09
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004973611	0	32	-1.0	-50.52	285.09	-3.00	-53.52
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004973611	1	33	0.0	-48.73	288.39	-2.68	-51.41
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004973612	0	32	-1.0	-50.38	284.80	-2.94	-53.32
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004973612	1	33	0.0	-48.34	288.01	-2.62	-50.96
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCOC2=C1	REAL250004973613	0	34	0.0	-65.10	299.18	-1.90	-67.00
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250004973614	0	41	-1.0	-48.62	332.29	0.95	-47.67
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004973614	1	42	0.0	-47.90	335.60	1.28	-46.62
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C(C)(C)C)=CC=C1C	REAL250004973615	0	42	0.0	-45.31	336.22	2.63	-42.68
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004973616	0	41	-1.0	-52.03	332.29	0.96	-51.07
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004973616	1	42	0.0	-47.89	335.21	1.35	-46.54
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004973617	0	41	-1.0	-48.94	331.86	1.13	-47.81
CC1=CC=C(C(C)(C)C)C=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004973617	1	42	0.0	-48.33	334.79	1.53	-46.80
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)=C1	REAL250004973618	0	41	-1.0	-52.10	334.37	1.54	-50.56
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=C1	REAL250004973618	1	42	0.0	-47.43	334.00	1.81	-45.62
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)=C1	REAL250004973619	0	41	-1.0	-50.97	333.63	1.63	-49.34
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=C1	REAL250004973619	1	42	0.0	-49.00	336.52	2.14	-46.86
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973620	0	42	0.0	-44.95	338.34	2.08	-42.87
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250004973621	0	40	0.0	-43.34	323.87	2.65	-40.69
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973622	0	42	0.0	-44.24	338.34	2.08	-42.16
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250004973623	0	38	0.0	-49.47	313.87	2.14	-47.33
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973624	0	39	-1.0	-48.30	332.42	1.47	-46.83
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973624	1	40	0.0	-47.36	333.55	1.77	-45.59
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=C1	REAL250004973625	0	40	0.0	-55.86	323.31	2.37	-53.49
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250004973626	0	39	0.0	-70.36	316.40	1.10	-69.26
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004973627	0	37	0.0	-51.46	310.88	0.94	-50.52
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250004973628	0	39	0.0	-63.92	311.67	0.84	-63.08
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250004973629	0	38	0.0	-81.54	318.54	1.47	-80.07
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=C1	REAL250004973630	0	40	0.0	-48.07	325.52	1.94	-46.13
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)C1	REAL250004973631	0	40	0.0	-61.77	328.61	2.62	-59.15
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C1	REAL250004973632	0	40	0.0	-64.15	329.42	1.74	-62.41
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C1	REAL250004973633	0	40	0.0	-73.71	328.77	1.64	-72.07
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250004973634	0	40	0.0	-39.71	319.39	1.67	-38.04
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004973635	0	37	0.0	-59.46	307.61	1.08	-58.38
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250004973636	0	38	0.0	-45.15	312.89	2.62	-42.53
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C1	REAL250004973637	0	38	0.0	-45.18	310.61	0.89	-44.29
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250004973638	0	38	0.0	-42.73	306.25	2.42	-40.31
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004973639	0	37	0.0	-43.98	303.41	1.87	-42.11
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250004973640	0	40	0.0	-67.69	322.32	2.45	-65.24
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004973641	0	36	0.0	-68.46	302.73	0.45	-68.01
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250004973642	0	40	0.0	-61.92	322.21	2.43	-59.49
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250004973643	0	32	-1.0	-51.00	277.19	-0.63	-51.63
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004973643	1	33	0.0	-48.52	280.80	-0.38	-48.90
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)=C1	REAL250004973644	0	38	-1.0	-51.39	312.27	1.06	-50.33
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250004973644	1	39	0.0	-46.28	312.06	1.26	-45.02
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)=C1	REAL250004973645	0	41	-1.0	-48.61	336.81	1.43	-47.18
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=C1	REAL250004973645	1	42	0.0	-46.14	338.23	1.70	-44.44
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004973646	0	39	0.0	-74.05	324.23	1.23	-72.82
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)=C1	REAL250004973647	0	36	-1.0	-52.20	311.41	-3.73	-55.93
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973648	0	35	-1.0	-48.49	297.69	0.31	-48.18
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973648	1	36	0.0	-47.14	298.82	0.62	-46.52
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CON)=C1	REAL250004973649	0	30	-1.0	-52.49	270.02	0.07	-52.42
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973650	0	33	0.0	-45.21	281.42	0.99	-44.22
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)=C1	REAL250004973651	0	41	-1.0	-52.33	326.36	1.71	-50.62
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)=C1	REAL250004973652	0	39	-1.0	-50.68	319.22	1.30	-49.38
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250004973652	1	40	0.0	-53.67	323.13	1.50	-52.17
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C1	REAL250004973653	0	42	0.0	-75.93	345.73	2.01	-73.92
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250004973654	0	33	-1.0	-51.52	286.75	0.22	-51.30
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973655	0	36	0.0	-57.81	302.97	1.53	-56.28
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250004973656	0	38	0.0	-44.82	313.42	2.51	-42.31
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)=C1	REAL250004973657	0	39	-1.0	-52.63	322.94	1.65	-50.98
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=C1	REAL250004973657	1	40	0.0	-48.55	325.23	1.99	-46.56
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004973658	0	36	0.0	-45.58	298.38	0.52	-45.06
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973659	0	41	-1.0	-52.78	333.57	1.39	-51.39
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973659	1	42	0.0	-48.11	335.92	1.75	-46.36
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004973660	0	37	0.0	-59.63	304.00	1.71	-57.92
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250004973661	0	37	0.0	-68.15	318.65	-2.48	-70.63
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)=C1	REAL250004973661	1	36	-1.0	-48.78	315.35	-2.88	-51.66
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250004973662	0	40	0.0	-43.83	334.78	3.38	-40.45
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250004973663	0	40	0.0	-54.53	334.65	3.08	-51.45
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1	REAL250004973664	0	39	0.0	-41.81	320.27	2.34	-39.47
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=C1	REAL250004973665	0	42	0.0	-54.59	341.83	2.91	-51.68
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004973666	0	37	0.0	-41.76	313.09	2.53	-39.23
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250004973667	0	32	-1.0	-47.94	277.49	-0.69	-48.63
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004973667	1	33	0.0	-48.13	279.99	-0.13	-48.26
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250004973668	0	40	0.0	-42.12	322.30	2.71	-39.41
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973669	0	36	0.0	-44.12	298.31	1.51	-42.61
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=C1	REAL250004973670	0	38	-1.0	-52.30	311.41	0.74	-51.56
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250004973670	1	39	0.0	-46.81	314.46	1.04	-45.77
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004973671	0	37	0.0	-45.02	304.58	1.81	-43.21
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250004973672	0	40	0.0	-42.42	322.30	2.72	-39.70
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250004973673	0	32	-1.0	-51.50	277.07	-0.53	-52.03
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004973673	1	33	0.0	-48.49	280.80	-0.38	-48.87
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=C1	REAL250004973674	0	38	-1.0	-48.88	312.97	0.74	-48.14
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250004973674	1	39	0.0	-47.32	315.36	1.38	-45.94
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973675	0	41	-1.0	-48.28	332.30	1.72	-46.56
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973675	1	42	0.0	-47.52	333.37	2.02	-45.50
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250004973676	0	38	0.0	-72.30	316.06	2.49	-69.81
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250004973677	0	40	0.0	-42.15	323.85	2.77	-39.38
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C1	REAL250004973678	0	38	0.0	-64.74	314.39	1.26	-63.48
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CNCCO2)=C1	REAL250004973678	1	37	-1.0	-53.84	311.21	-0.10	-53.94
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973679	0	36	0.0	-43.73	303.10	1.84	-41.89
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004973680	0	37	0.0	-68.92	307.13	1.03	-67.89
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973681	0	38	-1.0	-51.63	317.66	0.89	-50.74
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973681	1	39	0.0	-46.64	320.74	1.21	-45.43
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973682	0	36	0.0	-44.14	298.30	1.50	-42.64
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973683	0	41	-1.0	-48.34	341.11	1.69	-46.65
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973683	1	42	0.0	-46.73	342.24	1.99	-44.74
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004973684	0	36	0.0	-63.78	298.63	0.35	-63.43
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=C1	REAL250004973685	0	40	0.0	-54.63	322.49	2.18	-52.45
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004973686	0	36	0.0	-45.60	298.39	0.51	-45.09
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004973687	0	36	0.0	-44.86	298.38	0.50	-44.36
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=C1	REAL250004973688	0	42	0.0	-43.83	333.50	1.83	-42.00
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250004973689	0	36	-1.0	-50.10	303.02	0.69	-49.41
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004973689	1	37	0.0	-53.12	304.45	0.97	-52.15
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2COCCN2)=C1	REAL250004973690	0	37	-1.0	-49.55	310.50	-1.07	-50.62
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=C1	REAL250004973691	0	40	0.0	-46.41	322.75	2.43	-43.98
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)=C1	REAL250004973692	0	37	-1.0	-49.91	310.07	-0.90	-50.81
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004973693	0	37	0.0	-64.28	315.04	0.14	-64.14
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=C1	REAL250004973694	0	42	0.0	-64.84	337.19	1.65	-63.19
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250004973695	0	39	0.0	-66.75	320.70	1.18	-65.57
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004973696	0	39	0.0	-61.83	313.30	0.84	-60.99
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973697	0	35	-1.0	-48.17	298.11	0.12	-48.05
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973697	1	36	0.0	-46.27	299.25	0.44	-45.83
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250004973698	0	40	0.0	-42.91	324.15	2.26	-40.65
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973699	0	36	-1.0	-47.35	311.08	-1.64	-48.99
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=C1	REAL250004973700	0	42	0.0	-71.23	327.68	1.67	-69.56
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004973701	0	37	0.0	-56.32	305.99	1.37	-54.95
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973702	0	37	0.0	-63.98	313.24	0.05	-63.93
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973703	0	35	0.0	-45.78	308.85	2.31	-43.47
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973703	1	34	-1.0	-51.64	305.88	0.95	-50.69
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=C1	REAL250004973704	0	42	0.0	-43.22	342.39	3.27	-39.95
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)CCC1	REAL250004973705	0	40	0.0	-48.60	320.93	2.67	-45.93
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973706	0	39	0.0	-42.44	319.98	2.34	-40.10
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973707	0	42	0.0	-42.10	341.48	3.10	-39.00
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=C1	REAL250004973708	0	40	0.0	-40.55	331.73	3.06	-37.49
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250004973709	0	40	0.0	-66.69	323.74	2.47	-64.22
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250004973710	0	38	0.0	-64.78	314.39	1.28	-63.50
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)=C1	REAL250004973710	1	37	-1.0	-53.83	311.21	-0.10	-53.93
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250004973711	0	40	0.0	-47.32	323.20	1.62	-45.70
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)=C1	REAL250004973712	0	39	-1.0	-48.22	330.24	1.63	-46.59
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250004973712	1	40	0.0	-45.29	332.36	1.93	-43.36
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C1	REAL250004973713	0	38	0.0	-66.22	314.39	1.26	-64.96
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)=C1	REAL250004973713	1	37	-1.0	-54.02	311.20	-0.09	-54.11
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)=C1	REAL250004973714	0	39	-1.0	-48.83	325.24	1.35	-47.48
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250004973714	1	40	0.0	-48.63	326.70	1.94	-46.69
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973715	0	39	0.0	-58.79	320.36	2.23	-56.56
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973716	0	39	0.0	-44.87	314.56	2.18	-42.69
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004973717	0	37	0.0	-66.59	306.98	0.83	-65.76
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250004973718	0	39	0.0	-64.74	314.91	0.97	-63.77
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973719	0	42	0.0	-68.86	345.97	3.10	-65.76
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=C1	REAL250004973720	0	40	0.0	-45.41	324.18	2.40	-43.01
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)=C1	REAL250004973721	0	36	-1.0	-52.23	311.41	-3.74	-55.97
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C1	REAL250004973722	0	38	0.0	-40.12	310.45	-0.91	-41.03
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1	REAL250004973723	0	36	-1.0	-52.40	307.68	0.84	-51.56
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004973723	1	37	0.0	-49.15	304.48	1.09	-48.06
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250004973724	0	39	0.0	-70.31	319.90	0.98	-69.33
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973725	0	36	0.0	-44.20	297.88	1.68	-42.52
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC=C2C)CC1	REAL250004973726	0	37	0.0	-50.50	306.64	2.33	-48.17
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973727	0	41	-1.0	-51.61	339.15	1.65	-49.96
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973727	1	42	0.0	-46.68	342.24	1.99	-44.69
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)=C1	REAL250004973728	0	39	-1.0	-49.24	326.52	1.17	-48.07
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004973729	0	40	0.0	-69.42	323.91	1.45	-67.97
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004973730	0	35	0.0	-67.76	298.46	1.56	-66.20
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250004973731	0	38	0.0	-66.99	313.63	2.51	-64.48
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973732	0	36	-1.0	-48.07	311.43	0.66	-47.41
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973732	1	37	0.0	-46.28	312.48	0.98	-45.30
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1	REAL250004973733	0	36	-1.0	-54.46	303.41	-2.87	-57.33
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1	REAL250004973734	0	36	-1.0	-54.46	303.41	-2.87	-57.33
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250004973735	0	40	0.0	-59.73	322.34	2.40	-57.33
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C1	REAL250004973736	0	40	0.0	-42.91	324.14	2.27	-40.64
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C1	REAL250004973737	0	40	0.0	-43.96	328.32	2.06	-41.90
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)=C1	REAL250004973738	0	41	-1.0	-53.38	326.56	1.27	-52.11
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=C1	REAL250004973738	1	42	0.0	-48.34	328.61	1.61	-46.73
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=C1	REAL250004973739	0	40	0.0	-68.90	331.67	1.68	-67.22
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C1	REAL250004973740	0	40	0.0	-71.31	328.38	1.56	-69.75
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250004973741	0	40	0.0	-54.61	323.02	1.43	-53.18
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973742	0	42	0.0	-66.43	339.16	1.98	-64.45
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C1	REAL250004973743	0	40	0.0	-66.38	329.64	1.89	-64.49
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973744	0	39	0.0	-55.63	324.66	2.36	-53.27
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=C1	REAL250004973745	0	37	-1.0	-50.20	311.77	1.18	-49.02
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250004973745	1	38	0.0	-51.82	315.09	1.45	-50.37
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250004973746	0	36	0.0	-68.13	309.21	0.50	-67.63
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973747	0	40	0.0	-55.16	337.46	2.92	-52.24
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1	REAL250004973748	0	33	-1.0	-52.91	290.50	0.93	-51.98
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250004973749	0	40	0.0	-59.73	323.78	1.42	-58.31
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250004973750	0	38	0.0	-70.81	319.87	1.56	-69.25
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1	REAL250004973751	0	33	-1.0	-52.48	290.92	0.76	-51.72
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCCON)=C1	REAL250004973752	0	36	-1.0	-52.76	312.47	0.48	-52.28
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973753	0	36	-1.0	-47.56	310.66	-1.47	-49.03
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=C1	REAL250004973754	0	42	0.0	-42.50	330.58	1.92	-40.58
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=C1	REAL250004973755	0	42	0.0	-44.69	333.49	1.81	-42.88
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=C1	REAL250004973756	0	36	-1.0	-54.32	306.38	1.52	-52.80
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973757	0	39	0.0	-44.75	316.84	1.31	-43.44
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973758	0	39	0.0	-43.92	316.84	1.31	-42.61
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250004973759	0	40	0.0	-53.73	324.33	1.41	-52.32
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250004973760	0	32	-1.0	-46.86	283.01	-0.39	-47.25
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973761	0	38	-1.0	-48.29	319.61	0.90	-47.39
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1C	REAL250004973761	1	39	0.0	-46.66	320.75	1.19	-45.47
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=C1	REAL250004973762	0	40	0.0	-44.80	324.57	1.96	-42.84
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004973763	0	34	0.0	-65.75	291.17	0.58	-65.17
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=C1	REAL250004973764	0	40	0.0	-67.73	326.81	1.38	-66.35
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250004973765	0	38	0.0	-78.07	318.61	1.58	-76.49
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250004973766	0	38	0.0	-60.64	313.83	2.28	-58.36
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=C1	REAL250004973767	0	40	0.0	-59.07	324.77	2.34	-56.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)C=C1C	REAL250004973768	0	41	-1.0	-49.15	338.35	1.15	-48.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C=C1C	REAL250004973768	1	42	0.0	-48.60	338.78	1.68	-46.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)C=C1C	REAL250004973769	0	41	-1.0	-49.19	338.33	1.15	-48.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C=C1C	REAL250004973769	1	42	0.0	-48.46	338.47	1.70	-46.76
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973770	0	42	0.0	-44.78	339.86	1.82	-42.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=C1C	REAL250004973771	0	40	0.0	-43.37	325.39	2.39	-40.98
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973772	0	42	0.0	-44.77	339.86	1.82	-42.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=C1C	REAL250004973773	0	38	0.0	-49.19	315.37	1.88	-47.31
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973774	0	39	-1.0	-52.07	331.99	1.17	-50.90
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973774	1	40	0.0	-47.93	335.08	1.50	-46.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=C1C	REAL250004973775	0	40	0.0	-59.03	321.07	1.98	-57.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=C1C	REAL250004973776	0	39	0.0	-71.00	317.94	0.84	-70.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1C	REAL250004973777	0	37	0.0	-51.28	312.39	0.70	-50.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=C1C	REAL250004973778	0	39	0.0	-44.56	316.31	0.77	-43.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=C1C	REAL250004973779	0	38	0.0	-81.27	320.08	1.22	-80.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=C1C	REAL250004973780	0	40	0.0	-48.06	327.04	1.69	-46.37
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)C1	REAL250004973781	0	40	0.0	-62.66	330.14	2.37	-60.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=C1C	REAL250004973782	0	40	0.0	-63.39	330.89	1.48	-61.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=C1C	REAL250004973783	0	40	0.0	-73.82	330.30	1.38	-72.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=C1C	REAL250004973784	0	40	0.0	-41.45	320.89	1.44	-40.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1C	REAL250004973785	0	37	0.0	-60.28	309.84	0.86	-59.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=C1C	REAL250004973786	0	38	0.0	-45.76	315.14	2.38	-43.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=C1C	REAL250004973787	0	38	0.0	-46.52	312.01	0.65	-45.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=C1C	REAL250004973788	0	38	0.0	-45.71	310.19	1.94	-43.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1C	REAL250004973789	0	37	0.0	-43.98	305.62	1.64	-42.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=C1C	REAL250004973790	0	40	0.0	-68.18	323.85	2.19	-65.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1C	REAL250004973791	0	36	0.0	-68.91	304.25	0.19	-68.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=C1C	REAL250004973792	0	40	0.0	-62.10	323.71	2.17	-59.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C1C	REAL250004973793	0	32	-1.0	-48.43	279.01	-0.96	-49.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1C	REAL250004973793	1	33	0.0	-48.32	282.32	-0.63	-48.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)C=C1C	REAL250004973794	0	38	-1.0	-48.64	315.76	0.81	-47.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=C1C	REAL250004973794	1	39	0.0	-47.46	315.98	0.79	-46.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)C=C1C	REAL250004973795	0	41	-1.0	-52.35	336.32	1.11	-51.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C=C1C	REAL250004973795	1	42	0.0	-46.83	339.74	1.43	-45.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1C	REAL250004973796	0	39	0.0	-74.36	325.75	0.98	-73.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)C=C1C	REAL250004973797	0	36	-1.0	-51.56	315.42	-4.02	-55.58
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973798	0	35	-1.0	-48.69	299.65	-0.13	-48.82
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973798	1	36	0.0	-46.65	300.77	0.18	-46.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C1C	REAL250004973799	0	30	-1.0	-52.88	271.54	-0.20	-53.08
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973800	0	33	0.0	-45.23	282.94	0.72	-44.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)C=C1C	REAL250004973801	0	41	-1.0	-52.73	328.32	1.27	-51.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)C=C1C	REAL250004973802	0	39	-1.0	-51.20	320.74	1.05	-50.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=C1C	REAL250004973802	1	40	0.0	-51.68	324.66	1.26	-50.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=C1C	REAL250004973803	0	42	0.0	-76.36	347.25	1.76	-74.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1C	REAL250004973804	0	33	-1.0	-51.95	288.26	-0.03	-51.98
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973805	0	36	0.0	-58.01	304.50	1.27	-56.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=C1C	REAL250004973806	0	38	0.0	-44.37	314.89	2.33	-42.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)C=C1C	REAL250004973807	0	39	-1.0	-49.98	325.18	1.50	-48.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=C1C	REAL250004973807	1	40	0.0	-49.09	325.33	1.74	-47.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1C	REAL250004973808	0	36	0.0	-45.63	299.91	0.25	-45.38
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973809	0	41	-1.0	-50.10	336.76	1.29	-48.81
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973809	1	42	0.0	-47.67	337.71	1.54	-46.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1C	REAL250004973810	0	37	0.0	-60.38	305.97	1.39	-58.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=C1C	REAL250004973811	0	37	0.0	-68.63	320.17	-2.74	-71.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)C=C1C	REAL250004973811	1	36	-1.0	-49.26	316.87	-3.15	-52.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=C1C	REAL250004973812	0	40	0.0	-43.69	336.31	3.13	-40.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=C1C	REAL250004973813	0	40	0.0	-54.56	336.17	2.84	-51.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=C1C	REAL250004973814	0	39	0.0	-41.81	321.79	2.09	-39.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C=C1C	REAL250004973815	0	42	0.0	-54.68	343.35	2.65	-52.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1C	REAL250004973816	0	37	0.0	-41.71	314.61	2.28	-39.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1C	REAL250004973817	0	32	-1.0	-48.41	279.02	-0.95	-49.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1C	REAL250004973817	1	33	0.0	-48.05	281.94	-0.57	-48.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=C1C	REAL250004973818	0	40	0.0	-42.50	323.82	2.45	-40.05
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973819	0	36	0.0	-44.20	299.84	1.23	-42.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C=C1C	REAL250004973820	0	38	-1.0	-49.51	314.88	0.49	-49.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=C1C	REAL250004973820	1	39	0.0	-47.09	316.88	1.11	-45.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1C	REAL250004973821	0	37	0.0	-44.91	306.11	1.54	-43.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=C1C	REAL250004973822	0	40	0.0	-42.48	323.82	2.45	-40.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1C	REAL250004973823	0	32	-1.0	-51.73	279.02	-0.95	-52.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1C	REAL250004973823	1	33	0.0	-48.01	281.94	-0.57	-48.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C=C1C	REAL250004973824	0	38	-1.0	-52.05	313.80	0.79	-51.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=C1C	REAL250004973824	1	39	0.0	-47.50	315.58	0.77	-46.73
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973825	0	41	-1.0	-48.83	333.83	1.46	-47.37
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973825	1	42	0.0	-47.18	334.89	1.75	-45.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=C1C	REAL250004973826	0	38	0.0	-73.10	318.44	2.28	-70.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=C1C	REAL250004973827	0	40	0.0	-42.22	325.37	2.50	-39.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=C1C	REAL250004973828	0	38	0.0	-64.86	315.91	1.00	-63.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)C=C1C	REAL250004973828	1	37	-1.0	-54.36	312.73	-0.36	-54.72
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973829	0	36	0.0	-43.79	304.63	1.58	-42.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1C	REAL250004973830	0	37	0.0	-68.78	309.12	0.60	-68.18
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973831	0	38	-1.0	-52.20	319.18	0.61	-51.59
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973831	1	39	0.0	-47.16	322.27	0.94	-46.22
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973832	0	36	0.0	-44.20	299.83	1.24	-42.96
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973833	0	41	-1.0	-52.10	340.68	1.39	-50.71
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973833	1	42	0.0	-47.15	343.77	1.72	-45.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1C	REAL250004973834	0	36	0.0	-63.98	300.15	0.08	-63.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=C1C	REAL250004973835	0	40	0.0	-58.68	324.38	1.90	-56.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1C	REAL250004973836	0	36	0.0	-45.59	299.91	0.25	-45.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1C	REAL250004973837	0	36	0.0	-45.61	299.92	0.25	-45.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C=C1C	REAL250004973838	0	42	0.0	-43.25	332.10	1.68	-41.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=C1C	REAL250004973839	0	36	-1.0	-50.50	304.54	0.44	-50.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1C	REAL250004973839	1	37	0.0	-51.57	305.97	0.71	-50.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCN2)C=C1C	REAL250004973840	0	37	-1.0	-50.19	312.01	-1.32	-51.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=C1C	REAL250004973841	0	40	0.0	-46.37	324.29	2.18	-44.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)C=C1C	REAL250004973842	0	37	-1.0	-50.62	312.71	-1.28	-51.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=C1C	REAL250004973843	0	37	0.0	-64.80	316.56	-0.13	-64.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C=C1C	REAL250004973844	0	42	0.0	-65.66	338.36	1.15	-64.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=C1C	REAL250004973845	0	39	0.0	-67.16	322.23	0.92	-66.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1C	REAL250004973846	0	39	0.0	-43.23	315.18	0.88	-42.35
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973847	0	35	-1.0	-52.11	297.69	-0.15	-52.26
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973847	1	36	0.0	-46.74	300.78	0.18	-46.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=C1C	REAL250004973848	0	40	0.0	-43.62	325.67	2.00	-41.62
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973849	0	36	-1.0	-47.84	312.61	-1.90	-49.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C=C1C	REAL250004973850	0	42	0.0	-71.84	329.20	1.41	-70.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1C	REAL250004973851	0	37	0.0	-57.05	307.51	1.13	-55.92
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973852	0	37	0.0	-63.83	315.18	-0.39	-64.22
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973853	0	35	0.0	-45.64	310.38	2.07	-43.57
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973853	1	34	-1.0	-52.05	307.40	0.69	-51.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C=C1C	REAL250004973854	0	42	0.0	-43.10	343.91	3.01	-40.09
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)CCC1	REAL250004973855	0	40	0.0	-48.24	322.38	2.44	-45.80
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973856	0	39	0.0	-42.48	321.51	2.07	-40.41
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973857	0	42	0.0	-42.18	343.01	2.83	-39.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=C1C	REAL250004973858	0	40	0.0	-40.47	333.26	2.78	-37.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=C1C	REAL250004973859	0	40	0.0	-67.20	325.29	2.22	-64.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=C1C	REAL250004973860	0	38	0.0	-64.90	315.90	1.00	-63.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)C=C1C	REAL250004973860	1	37	-1.0	-54.33	312.73	-0.36	-54.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=C1C	REAL250004973861	0	40	0.0	-47.15	324.73	1.37	-45.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)C=C1C	REAL250004973862	0	39	-1.0	-52.12	330.75	1.35	-50.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=C1C	REAL250004973862	1	40	0.0	-45.84	333.88	1.68	-44.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=C1C	REAL250004973863	0	38	0.0	-64.98	315.91	1.00	-63.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)C=C1C	REAL250004973863	1	37	-1.0	-54.43	312.73	-0.36	-54.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)C=C1C	REAL250004973864	0	39	-1.0	-52.61	325.63	1.16	-51.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=C1C	REAL250004973864	1	40	0.0	-50.23	322.99	1.55	-48.68
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973865	0	39	0.0	-58.97	321.89	1.95	-57.02
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973866	0	39	0.0	-43.91	318.63	1.95	-41.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1C	REAL250004973867	0	37	0.0	-67.51	308.51	0.57	-66.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1C	REAL250004973868	0	39	0.0	-65.24	316.44	0.69	-64.55
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973869	0	42	0.0	-69.26	347.50	2.85	-66.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=C1C	REAL250004973870	0	40	0.0	-46.04	320.73	2.25	-43.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)C=C1C	REAL250004973871	0	36	-1.0	-51.65	315.43	-4.02	-55.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=C1C	REAL250004973872	0	38	0.0	-41.31	311.99	-1.18	-42.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=C1C	REAL250004973873	0	36	-1.0	-52.93	305.15	0.79	-52.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1C	REAL250004973873	1	37	0.0	-50.01	308.33	0.90	-49.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=C1C	REAL250004973874	0	39	0.0	-70.73	321.43	0.70	-70.03
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973875	0	36	0.0	-44.18	299.83	1.24	-42.94
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C(C)=C2)CC1	REAL250004973876	0	37	0.0	-49.59	312.73	1.72	-47.87
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973877	0	41	-1.0	-48.89	342.64	1.43	-47.46
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973877	1	42	0.0	-47.17	343.77	1.72	-45.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)C=C1C	REAL250004973878	0	39	-1.0	-52.36	320.93	1.52	-50.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=C1C	REAL250004973879	0	40	0.0	-70.19	325.49	1.19	-69.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1C	REAL250004973880	0	35	0.0	-67.32	299.96	1.32	-66.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=C1C	REAL250004973881	0	38	0.0	-66.26	315.16	2.23	-64.03
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973882	0	36	-1.0	-51.76	311.95	0.36	-51.40
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973882	1	37	0.0	-46.80	314.01	0.72	-46.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=C1C	REAL250004973883	0	36	-1.0	-54.95	304.94	-3.14	-58.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=C1C	REAL250004973884	0	36	-1.0	-54.95	304.94	-3.14	-58.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=C1C	REAL250004973885	0	40	0.0	-60.40	323.86	2.14	-58.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=C1C	REAL250004973886	0	40	0.0	-43.56	325.65	2.00	-41.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=C1C	REAL250004973887	0	40	0.0	-43.89	329.85	1.80	-42.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)C=C1C	REAL250004973888	0	41	-1.0	-54.19	328.09	1.00	-53.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C=C1C	REAL250004973888	1	42	0.0	-47.96	330.44	1.36	-46.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=C1C	REAL250004973889	0	40	0.0	-68.75	333.19	1.39	-67.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=C1C	REAL250004973890	0	40	0.0	-72.54	329.91	1.31	-71.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=C1C	REAL250004973891	0	40	0.0	-54.68	325.08	1.13	-53.55
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973892	0	42	0.0	-65.98	340.68	1.73	-64.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=C1C	REAL250004973893	0	40	0.0	-66.05	331.16	1.63	-64.42
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973894	0	39	0.0	-55.65	326.18	2.12	-53.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)C=C1C	REAL250004973895	0	37	-1.0	-50.70	313.29	0.92	-49.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=C1C	REAL250004973895	1	38	0.0	-49.93	316.60	1.20	-48.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=C1C	REAL250004973896	0	36	0.0	-68.87	310.73	0.23	-68.64
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973897	0	40	0.0	-55.19	338.98	2.68	-52.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=C1C	REAL250004973898	0	33	-1.0	-54.42	291.76	0.51	-53.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=C1C	REAL250004973899	0	40	0.0	-63.43	327.00	1.15	-62.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=C1C	REAL250004973900	0	38	0.0	-70.56	321.40	1.30	-69.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=C1C	REAL250004973901	0	33	-1.0	-54.37	291.76	0.51	-53.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCON)C=C1C	REAL250004973902	0	36	-1.0	-53.08	313.99	0.23	-52.85
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973903	0	36	-1.0	-49.90	312.10	-1.83	-51.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C=C1C	REAL250004973904	0	42	0.0	-43.25	332.11	1.67	-41.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C=C1C	REAL250004973905	0	42	0.0	-44.57	335.01	1.57	-43.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)C=C1C	REAL250004973906	0	36	-1.0	-54.83	307.91	1.24	-53.59
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973907	0	39	0.0	-44.63	318.36	1.06	-43.57
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973908	0	39	0.0	-44.65	318.36	1.06	-43.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=C1C	REAL250004973909	0	40	0.0	-57.02	325.30	1.17	-55.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=C1C	REAL250004973910	0	32	-1.0	-47.24	284.97	-0.82	-48.06
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973911	0	38	-1.0	-52.20	319.19	0.61	-51.59
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C)=C1	REAL250004973911	1	39	0.0	-47.21	322.28	0.94	-46.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=C1C	REAL250004973912	0	40	0.0	-48.43	326.08	1.64	-46.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1C	REAL250004973913	0	34	0.0	-65.66	293.10	0.15	-65.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=C1C	REAL250004973914	0	40	0.0	-68.93	328.32	1.12	-67.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=C1C	REAL250004973915	0	38	0.0	-78.55	320.12	1.33	-77.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=C1C	REAL250004973916	0	38	0.0	-61.11	315.35	2.03	-59.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=C1C	REAL250004973917	0	40	0.0	-59.46	326.30	2.09	-57.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)C(C)=C1	REAL250004973918	0	41	-1.0	-51.30	334.96	1.38	-49.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C(C)=C1	REAL250004973918	1	42	0.0	-47.26	334.00	1.81	-45.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)C(C)=C1	REAL250004973919	0	41	-1.0	-48.41	336.41	1.58	-46.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C(C)=C1	REAL250004973919	1	42	0.0	-48.67	336.53	2.13	-46.54
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973920	0	42	0.0	-44.59	338.34	2.07	-42.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C(C)=C1	REAL250004973921	0	40	0.0	-42.94	323.87	2.65	-40.29
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973922	0	42	0.0	-43.91	338.34	2.07	-41.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C(C)=C1	REAL250004973923	0	38	0.0	-50.18	313.92	2.12	-48.06
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973924	0	39	-1.0	-51.30	330.06	1.61	-49.69
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973924	1	40	0.0	-48.05	333.15	1.94	-46.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C(C)=C1	REAL250004973925	0	40	0.0	-55.50	323.30	2.36	-53.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C(C)=C1	REAL250004973926	0	39	0.0	-70.19	316.01	1.27	-68.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C(C)=C1	REAL250004973927	0	37	0.0	-50.97	310.86	0.95	-50.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C(C)=C1	REAL250004973928	0	39	0.0	-63.12	310.71	1.04	-62.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C(C)=C1	REAL250004973929	0	38	0.0	-80.97	318.55	1.47	-79.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C(C)=C1	REAL250004973930	0	40	0.0	-47.79	325.52	1.94	-45.85
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)C1	REAL250004973931	0	40	0.0	-61.44	328.61	2.62	-58.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C(C)=C1	REAL250004973932	0	40	0.0	-64.21	329.49	1.91	-62.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C(C)=C1	REAL250004973933	0	40	0.0	-73.19	328.78	1.63	-71.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C(C)=C1	REAL250004973934	0	40	0.0	-39.66	319.37	1.70	-37.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C(C)=C1	REAL250004973935	0	37	0.0	-59.11	307.63	1.08	-58.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C(C)=C1	REAL250004973936	0	38	0.0	-44.90	312.91	2.62	-42.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C(C)=C1	REAL250004973937	0	38	0.0	-44.93	310.50	0.91	-44.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C(C)=C1	REAL250004973938	0	38	0.0	-42.31	306.28	2.40	-39.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C(C)=C1	REAL250004973939	0	37	0.0	-43.69	303.39	1.87	-41.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C(C)=C1	REAL250004973940	0	40	0.0	-67.55	321.91	2.62	-64.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C(C)=C1	REAL250004973941	0	36	0.0	-68.32	302.32	0.62	-67.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C(C)=C1	REAL250004973942	0	40	0.0	-62.98	322.20	2.44	-60.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C(C)=C1	REAL250004973943	0	32	-1.0	-50.56	276.78	-0.47	-51.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C(C)=C1	REAL250004973943	1	33	0.0	-47.78	280.00	-0.14	-47.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)C(C)=C1	REAL250004973944	0	38	-1.0	-48.68	312.56	0.92	-47.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C(C)=C1	REAL250004973944	1	39	0.0	-47.24	314.95	1.55	-45.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)C(C)=C1	REAL250004973945	0	41	-1.0	-48.41	336.41	1.58	-46.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C(C)=C1	REAL250004973945	1	42	0.0	-46.73	337.49	1.87	-44.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C(C)=C1	REAL250004973946	0	39	0.0	-73.82	323.82	1.41	-72.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)C(C)=C1	REAL250004973947	0	36	-1.0	-52.13	311.00	-3.56	-55.69
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973948	0	35	-1.0	-47.73	298.11	0.12	-47.61
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973948	1	36	0.0	-46.79	298.84	0.61	-46.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C(C)=C1	REAL250004973949	0	30	-1.0	-52.31	269.61	0.23	-52.08
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973950	0	33	0.0	-45.13	281.01	1.16	-43.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)C(C)=C1	REAL250004973951	0	41	-1.0	-51.48	326.78	1.54	-49.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)C(C)=C1	REAL250004973952	0	39	-1.0	-50.19	319.21	1.30	-48.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C(C)=C1	REAL250004973952	1	40	0.0	-53.33	323.13	1.50	-51.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C(C)=C1	REAL250004973953	0	42	0.0	-75.71	345.32	2.19	-73.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C(C)=C1	REAL250004973954	0	33	-1.0	-49.27	287.13	0.22	-49.05
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973955	0	36	0.0	-57.69	302.57	1.70	-55.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C(C)=C1	REAL250004973956	0	38	0.0	-41.08	312.69	2.56	-38.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)C(C)=C1	REAL250004973957	0	39	-1.0	-52.92	321.61	1.64	-51.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C(C)=C1	REAL250004973957	1	40	0.0	-50.75	323.81	1.99	-48.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C(C)=C1	REAL250004973958	0	36	0.0	-45.47	297.98	0.69	-44.78
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973959	0	41	-1.0	-52.62	333.16	1.57	-51.05
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973959	1	42	0.0	-49.14	335.78	1.97	-47.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C(C)=C1	REAL250004973960	0	37	0.0	-56.51	303.44	1.68	-54.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C(C)=C1	REAL250004973961	0	37	0.0	-68.03	318.24	-2.31	-70.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)C(C)=C1	REAL250004973961	1	36	-1.0	-48.59	314.94	-2.72	-51.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C(C)=C1	REAL250004973962	0	40	0.0	-43.68	334.37	3.56	-40.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C(C)=C1	REAL250004973963	0	40	0.0	-54.35	334.24	3.27	-51.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C(C)=C1	REAL250004973964	0	39	0.0	-41.60	319.86	2.51	-39.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C(C)=C1	REAL250004973965	0	42	0.0	-54.46	341.42	3.08	-51.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C(C)=C1	REAL250004973966	0	37	0.0	-41.42	313.09	2.54	-38.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C(C)=C1	REAL250004973967	0	32	-1.0	-50.74	277.49	-0.70	-51.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C(C)=C1	REAL250004973967	1	33	0.0	-47.83	280.39	-0.20	-48.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C(C)=C1	REAL250004973968	0	40	0.0	-41.80	322.30	2.70	-39.10
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973969	0	36	0.0	-43.86	298.30	1.50	-42.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C(C)=C1	REAL250004973970	0	38	-1.0	-51.78	311.40	0.72	-51.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C(C)=C1	REAL250004973970	1	39	0.0	-46.58	314.46	1.04	-45.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C(C)=C1	REAL250004973971	0	37	0.0	-44.93	304.16	1.98	-42.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C(C)=C1	REAL250004973972	0	40	0.0	-42.23	322.32	2.71	-39.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C(C)=C1	REAL250004973973	0	32	-1.0	-47.67	277.08	-0.52	-48.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C(C)=C1	REAL250004973973	1	33	0.0	-48.16	280.80	-0.39	-48.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C(C)=C1	REAL250004973974	0	38	-1.0	-52.15	310.60	0.89	-51.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C(C)=C1	REAL250004973974	1	39	0.0	-47.24	314.95	1.55	-45.69
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973975	0	41	-1.0	-47.80	332.30	1.72	-46.08
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973975	1	42	0.0	-47.23	333.37	2.00	-45.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C(C)=C1	REAL250004973976	0	38	0.0	-72.42	316.22	2.49	-69.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C(C)=C1	REAL250004973977	0	40	0.0	-42.45	323.62	2.71	-39.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C(C)=C1	REAL250004973978	0	38	0.0	-64.37	314.38	1.26	-63.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)C(C)=C1	REAL250004973978	1	37	-1.0	-53.29	311.21	-0.10	-53.39
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973979	0	36	0.0	-43.58	302.69	2.01	-41.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C(C)=C1	REAL250004973980	0	37	0.0	-68.32	307.56	0.85	-67.47
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973981	0	38	-1.0	-51.49	317.25	1.04	-50.45
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973981	1	39	0.0	-47.33	320.34	1.37	-45.96
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973982	0	36	0.0	-43.92	297.90	1.67	-42.25
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973983	0	41	-1.0	-48.18	340.70	1.86	-46.32
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973983	1	42	0.0	-47.25	341.84	2.16	-45.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C(C)=C1	REAL250004973984	0	36	0.0	-63.35	298.22	0.51	-62.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C(C)=C1	REAL250004973985	0	40	0.0	-54.34	322.49	2.17	-52.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C(C)=C1	REAL250004973986	0	36	0.0	-45.47	297.98	0.69	-44.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C(C)=C1	REAL250004973987	0	36	0.0	-44.56	298.39	0.51	-44.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C(C)=C1	REAL250004973988	0	42	0.0	-43.76	333.08	1.99	-41.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C(C)=C1	REAL250004973989	0	36	-1.0	-49.56	303.03	0.69	-48.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C(C)=C1	REAL250004973989	1	37	0.0	-50.84	304.93	1.01	-49.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCN2)C(C)=C1	REAL250004973990	0	37	-1.0	-49.56	311.19	-1.04	-50.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C(C)=C1	REAL250004973991	0	40	0.0	-46.17	322.75	2.43	-43.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)C(C)=C1	REAL250004973992	0	37	-1.0	-49.07	310.47	-1.08	-50.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C(C)=C1	REAL250004973993	0	37	0.0	-64.07	314.63	0.30	-63.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C(C)=C1	REAL250004973994	0	42	0.0	-64.59	336.78	1.82	-62.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C(C)=C1	REAL250004973995	0	39	0.0	-66.56	320.30	1.35	-65.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C(C)=C1	REAL250004973996	0	39	0.0	-42.86	313.18	1.30	-41.56
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973997	0	35	-1.0	-47.71	298.11	0.13	-47.58
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973997	1	36	0.0	-45.99	299.25	0.43	-45.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C(C)=C1	REAL250004973998	0	40	0.0	-42.59	324.14	2.26	-40.33
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004973999	0	36	-1.0	-49.05	310.16	-1.40	-50.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C(C)=C1	REAL250004974000	0	42	0.0	-71.09	327.27	1.83	-69.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C(C)=C1	REAL250004974001	0	37	0.0	-56.00	305.99	1.37	-54.63
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974002	0	37	0.0	-63.59	313.25	0.04	-63.55
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974003	0	35	0.0	-45.63	308.45	2.50	-43.13
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974003	1	34	-1.0	-51.35	305.46	1.12	-50.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C(C)=C1	REAL250004974004	0	42	0.0	-43.04	341.98	3.44	-39.60
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)CCC1	REAL250004974005	0	40	0.0	-48.34	320.93	2.67	-45.67
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974006	0	39	0.0	-42.22	319.58	2.51	-39.71
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974007	0	42	0.0	-41.94	341.08	3.27	-38.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C(C)=C1	REAL250004974008	0	40	0.0	-39.99	329.98	3.05	-36.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C(C)=C1	REAL250004974009	0	40	0.0	-66.29	323.73	2.47	-63.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C(C)=C1	REAL250004974010	0	38	0.0	-64.37	314.38	1.27	-63.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)C(C)=C1	REAL250004974010	1	37	-1.0	-53.34	311.21	-0.09	-53.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C(C)=C1	REAL250004974011	0	40	0.0	-47.03	323.20	1.61	-45.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)C(C)=C1	REAL250004974012	0	39	-1.0	-50.99	329.22	1.61	-49.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C(C)=C1	REAL250004974012	1	40	0.0	-45.00	332.36	1.93	-43.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C(C)=C1	REAL250004974013	0	38	0.0	-65.85	314.38	1.26	-64.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)C(C)=C1	REAL250004974013	1	37	-1.0	-53.47	311.20	-0.10	-53.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)C(C)=C1	REAL250004974014	0	39	-1.0	-48.41	324.59	1.41	-47.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C(C)=C1	REAL250004974014	1	40	0.0	-48.07	327.13	1.76	-46.31
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974015	0	39	0.0	-58.38	319.96	2.39	-55.99
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974016	0	39	0.0	-43.82	316.75	2.39	-41.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C(C)=C1	REAL250004974017	0	37	0.0	-66.23	306.98	0.83	-65.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C(C)=C1	REAL250004974018	0	39	0.0	-64.61	314.51	1.13	-63.48
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974019	0	42	0.0	-68.63	345.56	3.29	-65.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C(C)=C1	REAL250004974020	0	40	0.0	-45.11	317.51	2.47	-42.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)C(C)=C1	REAL250004974021	0	36	-1.0	-50.59	313.49	-3.59	-54.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C(C)=C1	REAL250004974022	0	38	0.0	-39.99	310.44	-0.90	-40.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C(C)=C1	REAL250004974023	0	36	-1.0	-51.91	307.68	0.83	-51.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C(C)=C1	REAL250004974023	1	37	0.0	-46.19	307.67	1.24	-44.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C(C)=C1	REAL250004974024	0	39	0.0	-69.92	319.50	1.13	-68.79
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974025	0	36	0.0	-43.92	297.90	1.67	-42.25
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)C=C2C)CC1	REAL250004974026	0	37	0.0	-50.18	306.65	2.33	-47.85
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974027	0	41	-1.0	-50.98	339.16	1.65	-49.33
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974027	1	42	0.0	-46.32	342.25	1.98	-44.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)C(C)=C1	REAL250004974028	0	39	-1.0	-51.14	319.40	1.77	-49.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C(C)=C1	REAL250004974029	0	40	0.0	-70.71	324.68	1.46	-69.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C(C)=C1	REAL250004974030	0	35	0.0	-67.27	298.46	1.55	-65.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C(C)=C1	REAL250004974031	0	38	0.0	-66.62	313.22	2.66	-63.96
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974032	0	36	-1.0	-51.02	310.02	0.79	-50.23
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974032	1	37	0.0	-44.48	313.15	1.13	-43.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C(C)=C1	REAL250004974033	0	36	-1.0	-53.98	303.41	-2.88	-56.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C(C)=C1	REAL250004974034	0	36	-1.0	-53.98	303.41	-2.88	-56.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C(C)=C1	REAL250004974035	0	40	0.0	-61.55	322.19	2.44	-59.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C(C)=C1	REAL250004974036	0	40	0.0	-42.56	324.14	2.25	-40.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C(C)=C1	REAL250004974037	0	40	0.0	-43.60	328.32	2.04	-41.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)C(C)=C1	REAL250004974038	0	41	-1.0	-52.94	325.91	1.40	-51.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C(C)=C1	REAL250004974038	1	42	0.0	-48.00	328.22	1.77	-46.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C(C)=C1	REAL250004974039	0	40	0.0	-68.65	331.26	1.82	-66.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C(C)=C1	REAL250004974040	0	40	0.0	-70.95	328.37	1.57	-69.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C(C)=C1	REAL250004974041	0	40	0.0	-54.47	323.02	1.43	-53.04
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974042	0	42	0.0	-66.13	338.75	2.16	-63.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C(C)=C1	REAL250004974043	0	40	0.0	-65.90	329.64	1.88	-64.02
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974044	0	39	0.0	-55.40	324.25	2.55	-52.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)C(C)=C1	REAL250004974045	0	37	-1.0	-49.73	311.76	1.18	-48.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C(C)=C1	REAL250004974045	1	38	0.0	-51.54	315.09	1.45	-50.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C(C)=C1	REAL250004974046	0	36	0.0	-69.06	308.79	0.66	-68.40
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974047	0	40	0.0	-54.92	337.05	3.11	-51.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C(C)=C1	REAL250004974048	0	33	-1.0	-53.42	290.23	0.76	-52.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C(C)=C1	REAL250004974049	0	40	0.0	-60.83	325.10	1.38	-59.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C(C)=C1	REAL250004974050	0	38	0.0	-70.48	319.88	1.56	-68.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C(C)=C1	REAL250004974051	0	33	-1.0	-53.81	289.82	0.94	-52.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCON)C(C)=C1	REAL250004974052	0	36	-1.0	-52.53	312.06	0.66	-51.87
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974053	0	36	-1.0	-49.06	310.16	-1.40	-50.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C(C)=C1	REAL250004974054	0	42	0.0	-42.25	330.57	1.93	-40.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C(C)=C1	REAL250004974055	0	42	0.0	-42.91	330.99	1.91	-41.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)C(C)=C1	REAL250004974056	0	36	-1.0	-54.08	305.97	1.67	-52.41
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974057	0	39	0.0	-44.63	316.43	1.49	-43.14
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974058	0	39	0.0	-43.63	316.84	1.31	-42.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C(C)=C1	REAL250004974059	0	40	0.0	-56.73	323.73	1.43	-55.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C(C)=C1	REAL250004974060	0	32	-1.0	-44.51	283.56	-0.38	-44.89
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974061	0	38	-1.0	-47.79	319.62	0.90	-46.89
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C=C1C	REAL250004974061	1	39	0.0	-46.33	320.75	1.20	-45.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C(C)=C1	REAL250004974062	0	40	0.0	-49.35	323.69	1.76	-47.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(C)=C1	REAL250004974063	0	34	0.0	-65.13	291.58	0.40	-64.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C(C)=C1	REAL250004974064	0	40	0.0	-67.37	326.81	1.38	-65.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C(C)=C1	REAL250004974065	0	38	0.0	-77.68	318.59	1.58	-76.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C(C)=C1	REAL250004974066	0	38	0.0	-60.36	313.83	2.28	-58.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C(C)=C1	REAL250004974067	0	40	0.0	-58.67	324.77	2.34	-56.33
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004974068	0	37	-1.0	-42.79	310.98	-1.12	-43.91
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004974068	1	38	0.0	-42.93	314.08	-0.80	-43.73
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004974069	0	37	-1.0	-43.20	311.51	-1.10	-44.30
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004974069	1	38	0.0	-43.84	313.12	-0.53	-44.37
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974070	0	38	0.0	-41.12	314.62	-0.41	-41.53
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004974071	0	36	0.0	-39.04	300.15	0.16	-38.88
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974072	0	38	0.0	-40.30	314.62	-0.41	-40.71
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004974073	0	37	0.0	-68.49	310.92	-0.34	-68.83
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004974074	0	37	0.0	-43.17	304.57	0.59	-42.58
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004974075	0	32	-1.0	-46.23	291.97	-1.06	-47.29
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004974076	0	34	0.0	-43.93	291.94	-0.40	-44.33
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004974077	0	37	0.0	-42.98	306.97	0.20	-42.78
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974078	0	35	-1.0	-42.66	306.76	-1.06	-43.72
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974078	1	36	0.0	-44.32	309.84	-0.73	-45.05
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004974079	0	36	0.0	-52.74	295.66	-0.22	-52.96
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004974080	0	37	0.0	-67.73	304.81	0.78	-66.95
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004974081	0	35	0.0	-64.14	292.69	-1.39	-65.53
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004974082	0	33	0.0	-46.13	287.05	-1.53	-47.66
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004974083	0	35	0.0	-39.89	291.08	-1.46	-41.35
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004974084	0	34	0.0	-73.40	294.82	-1.02	-74.42
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004974085	0	36	0.0	-40.36	300.33	-0.46	-40.82
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)C1	REAL250004974086	0	36	0.0	-56.45	305.22	0.18	-56.27
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004974087	0	33	0.0	-72.50	299.67	-1.67	-74.17
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004974087	1	32	-1.0	-45.95	296.21	-2.08	-48.03
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004974088	0	32	-1.0	-42.11	286.85	-1.57	-43.68
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974089	0	36	0.0	-65.14	305.23	-2.00	-67.14
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004974090	0	36	0.0	-57.05	305.54	-0.75	-57.80
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004974091	0	37	0.0	-77.17	315.93	-0.30	-77.47
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004974092	0	36	0.0	-67.23	304.01	-0.91	-68.14
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004974093	0	36	0.0	-39.53	295.57	-0.81	-40.34
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004974094	0	33	0.0	-54.49	284.42	-1.40	-55.89
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004974095	0	34	0.0	-40.84	289.54	0.13	-40.71
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004974096	0	34	0.0	-45.32	286.69	-1.58	-46.90
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004974097	0	34	0.0	-39.07	284.76	-0.23	-39.30
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004974098	0	37	0.0	-66.39	306.81	0.76	-65.63
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004974099	0	37	0.0	-55.55	298.65	0.10	-55.45
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004974100	0	37	0.0	-42.46	305.39	0.75	-41.71
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004974101	0	33	0.0	-39.36	279.59	-0.62	-39.98
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004974102	0	36	0.0	-61.67	298.61	-0.03	-61.70
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004974103	0	32	-1.0	-47.62	290.71	0.09	-47.53
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004974104	0	32	-1.0	-48.25	290.68	0.10	-48.15
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004974105	0	32	0.0	-62.42	279.02	-2.04	-64.46
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004974106	0	36	0.0	-55.90	298.38	-0.06	-55.96
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004974107	0	34	-1.0	-39.51	290.52	-1.42	-40.93
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004974107	1	35	0.0	-43.55	290.33	-1.45	-45.00
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004974108	0	37	-1.0	-42.94	311.32	-1.12	-44.06
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004974108	1	38	0.0	-42.92	314.18	-0.80	-43.72
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004974109	0	35	0.0	-67.10	300.52	-1.25	-68.35
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004974110	0	32	-1.0	-44.87	287.70	-6.23	-51.10
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974111	0	31	-1.0	-39.58	274.30	-2.36	-41.94
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974111	1	32	0.0	-42.44	275.43	-2.05	-44.49
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004974112	0	32	-1.0	-44.43	285.99	0.43	-44.00
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004974113	0	37	-1.0	-43.00	304.81	-0.99	-43.99
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004974114	0	35	-1.0	-41.55	297.25	-1.22	-42.77
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004974114	1	36	0.0	-46.89	299.31	-0.97	-47.86
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004974115	0	38	0.0	-68.68	322.01	-0.47	-69.15
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004974116	0	29	-1.0	-42.34	262.93	-2.26	-44.60
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974117	0	32	0.0	-52.44	279.26	-0.96	-53.40
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004974118	0	34	0.0	-40.31	289.79	0.02	-40.29
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004974119	0	35	-1.0	-43.85	299.12	-0.85	-44.70
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004974119	1	36	0.0	-44.39	301.41	-0.50	-44.89
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004974120	0	32	0.0	-41.77	274.67	-1.98	-43.75
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974121	0	37	-1.0	-40.71	311.28	-0.99	-41.70
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974121	1	38	0.0	-44.19	312.48	-0.69	-44.88
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004974122	0	33	0.0	-54.48	280.64	-0.84	-55.32
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004974123	0	33	0.0	-62.55	294.93	-4.97	-67.52
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004974123	1	32	-1.0	-41.00	291.63	-5.38	-46.38
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004974124	0	36	0.0	-39.70	311.06	0.90	-38.80
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004974125	0	36	0.0	-49.10	310.93	0.61	-48.49
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004974126	0	35	0.0	-37.63	296.56	-0.15	-37.78
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004974127	0	38	0.0	-49.22	318.11	0.42	-48.80
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004974128	0	33	0.0	-37.70	289.38	0.06	-37.64
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004974129	0	36	0.0	-38.27	298.47	0.21	-38.06
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974130	0	32	0.0	-39.80	274.49	-1.00	-40.80
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004974131	0	34	-1.0	-43.25	287.59	-1.74	-44.99
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004974131	1	35	0.0	-43.45	290.64	-1.44	-44.89
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004974132	0	33	0.0	-40.18	280.80	-0.67	-40.85
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004974133	0	36	0.0	-38.72	299.07	0.14	-38.58
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004974134	0	34	-1.0	-43.34	287.18	-1.77	-45.11
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004974134	1	35	0.0	-42.56	291.55	-1.13	-43.69
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974135	0	37	-1.0	-39.48	310.33	-0.80	-40.28
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974135	1	38	0.0	-42.75	309.56	-0.48	-43.23
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004974136	0	34	0.0	-66.06	292.52	0.00	-66.06
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004974137	0	36	0.0	-37.99	299.80	0.22	-37.77
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004974138	0	34	0.0	-59.74	292.41	-1.26	-61.00
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004974138	1	33	-1.0	-45.00	289.24	-2.62	-47.62
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974139	0	32	0.0	-39.66	279.39	-0.65	-40.31
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004974140	0	33	0.0	-61.89	284.34	-1.63	-63.52
CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974141	0	34	-1.0	-39.71	295.90	-1.59	-41.30
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974141	1	35	0.0	-42.91	297.03	-1.29	-44.20
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004974142	0	30	-1.0	-41.48	278.92	-1.99	-43.47
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004974142	1	31	0.0	-37.24	281.26	-0.81	-38.05
COCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974143	0	35	-1.0	-40.37	308.07	-3.30	-43.67
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974143	1	36	0.0	-45.76	309.20	-2.99	-48.75
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974144	0	32	0.0	-39.90	274.59	-1.00	-40.90
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974145	0	37	-1.0	-42.67	315.44	-0.84	-43.51
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974145	1	38	0.0	-42.86	318.53	-0.51	-43.37
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004974146	0	32	0.0	-58.13	274.92	-2.15	-60.28
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004974147	0	36	0.0	-53.02	300.89	-0.35	-53.37
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004974148	0	32	0.0	-40.92	276.41	-2.01	-42.93
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004974149	0	32	0.0	-41.69	276.41	-2.01	-43.70
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004974150	0	38	0.0	-40.77	309.77	-0.66	-41.43
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004974151	0	31	-1.0	-45.65	285.57	-0.83	-46.48
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004974152	0	32	-1.0	-41.01	281.05	-1.82	-42.83
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004974152	1	33	0.0	-45.89	281.22	-1.48	-47.37
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004974153	0	33	-1.0	-41.64	287.47	-3.52	-45.16
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250004974153	1	34	0.0	-38.36	291.49	-2.21	-40.57
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004974154	0	36	0.0	-42.11	298.92	-0.05	-42.16
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004974155	0	33	-1.0	-41.33	286.68	-3.57	-44.90
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250004974155	1	34	0.0	-38.32	289.75	-2.18	-40.50
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004974156	0	33	0.0	-58.42	291.32	-2.36	-60.78
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004974157	0	38	0.0	-59.34	313.38	-0.87	-60.21
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004974158	0	35	0.0	-61.23	296.99	-1.31	-62.54
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004974159	0	35	0.0	-39.10	289.88	-1.36	-40.46
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004974160	0	33	0.0	-74.49	299.36	-1.66	-76.15
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004974160	1	32	-1.0	-47.76	295.90	-2.08	-49.84
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004974161	0	37	0.0	-41.25	305.15	0.13	-41.12
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004974162	0	33	0.0	-52.98	287.63	-0.82	-53.80
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974163	0	31	-1.0	-39.57	274.30	-2.36	-41.93
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974163	1	32	0.0	-42.85	275.43	-2.05	-44.90
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004974164	0	36	0.0	-39.17	300.42	-0.23	-39.40
COCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974165	0	32	-1.0	-41.05	286.86	-4.06	-45.11
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004974166	0	37	0.0	-55.81	312.30	0.29	-55.52
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004974167	0	31	-1.0	-38.93	285.85	-1.93	-40.86
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004974168	0	38	0.0	-64.94	303.96	-0.83	-65.77
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004974169	0	37	0.0	-61.40	309.58	0.60	-60.80
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004974170	0	33	0.0	-51.97	284.02	-1.14	-53.11
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974171	0	33	0.0	-58.78	289.85	-2.62	-61.40
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974172	0	31	0.0	-41.66	285.14	-0.16	-41.82
C#CCNCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974172	1	30	-1.0	-42.91	282.16	-1.54	-44.45
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004974173	0	32	-1.0	-41.68	290.89	-0.97	-42.65
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004974174	0	32	-1.0	-52.21	294.08	-1.49	-53.70
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004974175	0	38	0.0	-39.00	318.67	0.78	-38.22
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)CCC1	REAL250004974176	0	36	0.0	-43.20	298.89	0.18	-43.02
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974177	0	35	0.0	-38.23	296.27	-0.16	-38.39
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974178	0	38	0.0	-37.97	317.77	0.61	-37.36
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004974179	0	36	0.0	-36.25	308.02	0.55	-35.70
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004974180	0	36	0.0	-60.63	299.96	-0.01	-60.64
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004974181	0	34	0.0	-59.71	292.43	-1.26	-60.97
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004974181	1	33	-1.0	-44.88	287.50	-2.59	-47.47
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004974182	0	31	-1.0	-49.99	286.61	-0.94	-50.93
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004974183	0	36	0.0	-42.30	299.39	-0.86	-43.16
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004974184	0	35	-1.0	-39.65	306.52	-0.86	-40.51
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004974184	1	36	0.0	-41.61	308.64	-0.55	-42.16
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004974185	0	30	-1.0	-48.36	281.33	-2.79	-51.15
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004974186	0	34	0.0	-58.69	292.43	-1.26	-59.95
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004974186	1	33	-1.0	-44.86	287.99	-2.60	-47.46
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004974187	0	35	-1.0	-42.89	300.39	-1.07	-43.96
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004974187	1	36	0.0	-43.24	303.43	-0.72	-43.96
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974188	0	35	0.0	-53.18	296.65	-0.27	-53.45
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974189	0	35	0.0	-40.60	290.85	-0.30	-40.90
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004974190	0	33	0.0	-62.02	283.79	-1.63	-63.65
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004974191	0	35	0.0	-59.12	291.20	-1.54	-60.66
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004974192	0	31	-1.0	-51.46	286.47	-1.79	-53.25
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974193	0	38	0.0	-62.01	322.26	0.63	-61.38
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004974194	0	30	-1.0	-37.36	277.05	-2.17	-39.53
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004974194	1	31	0.0	-37.27	281.33	-0.83	-38.10
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004974195	0	36	0.0	-40.95	297.24	-0.01	-40.96
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004974196	0	32	-1.0	-43.41	290.09	-6.25	-49.66
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004974197	0	34	0.0	-40.25	286.64	-3.40	-43.65
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974198	0	36	0.0	-38.92	307.57	-2.85	-41.77
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004974199	0	37	0.0	-55.20	307.26	0.70	-54.50
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004974200	0	32	-1.0	-40.46	285.18	-1.65	-42.11
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004974200	1	33	0.0	-43.28	286.12	-1.17	-44.45
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004974201	0	35	0.0	-64.09	296.19	-1.53	-65.62
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974202	0	32	0.0	-39.93	274.49	-1.00	-40.93
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2C)CC1	REAL250004974203	0	33	0.0	-44.52	285.24	-0.07	-44.59
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974204	0	37	-1.0	-42.62	315.35	-0.84	-43.46
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974204	1	38	0.0	-43.46	318.43	-0.51	-43.97
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004974205	0	31	-1.0	-43.90	285.95	-0.82	-44.72
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004974206	0	35	-1.0	-39.87	297.19	-0.71	-40.58
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004974207	0	36	0.0	-63.21	300.18	-1.03	-64.24
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004974208	0	31	0.0	-61.01	274.73	-0.91	-61.92
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004974209	0	34	0.0	-59.91	289.91	0.00	-59.91
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974210	0	32	-1.0	-39.32	287.68	-1.84	-41.16
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974210	1	33	0.0	-40.67	289.85	-1.53	-42.20
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004974211	0	32	-1.0	-41.64	281.54	-5.31	-46.95
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004974212	0	32	-1.0	-41.64	281.54	-5.31	-46.95
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004974213	0	36	0.0	-55.90	298.49	-0.06	-55.96
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004974214	0	33	0.0	-50.68	295.77	-1.72	-52.40
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004974214	1	32	-1.0	-47.38	292.30	-2.13	-49.51
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004974215	0	33	0.0	-69.93	302.05	-1.46	-71.39
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004974216	0	36	0.0	-39.34	304.62	-0.43	-39.77
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004974217	0	36	0.0	-40.16	304.61	-0.43	-40.59
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004974218	0	33	0.0	-48.38	294.10	-1.79	-50.17
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004974219	0	37	-1.0	-44.34	302.88	-1.22	-45.56
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004974219	1	38	0.0	-44.33	305.20	-0.87	-45.20
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004974220	0	36	0.0	-63.18	312.27	-2.65	-65.83
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004974221	0	37	0.0	-40.42	310.23	0.75	-39.67
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004974222	0	32	-1.0	-47.83	293.94	-1.89	-49.72
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004974223	0	36	0.0	-62.13	307.95	-0.84	-62.97
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004974224	0	36	0.0	-65.02	304.54	-0.93	-65.95
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004974225	0	36	0.0	-49.01	301.58	-1.13	-50.14
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974226	0	38	0.0	-60.20	315.44	-0.50	-60.70
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004974227	0	36	0.0	-59.94	305.92	-0.60	-60.54
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974228	0	35	0.0	-50.17	300.94	-0.11	-50.28
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974229	0	35	-1.0	-45.28	302.83	-3.21	-48.49
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004974230	0	33	-1.0	-41.23	289.79	-1.34	-42.57
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004974230	1	34	0.0	-45.45	293.22	-1.08	-46.53
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004974231	0	32	0.0	-62.17	285.49	-2.00	-64.17
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004974232	0	32	-1.0	-51.57	291.88	-2.06	-53.63
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974233	0	36	0.0	-49.88	313.74	0.45	-49.43
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004974234	0	29	-1.0	-45.16	266.42	-1.72	-46.88
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004974235	0	36	0.0	-56.78	301.72	-1.08	-57.86
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004974236	0	34	0.0	-63.49	296.03	-0.93	-64.42
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004974237	0	29	-1.0	-43.82	267.11	-1.73	-45.55
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250004974238	0	32	-1.0	-43.77	288.75	-2.00	-45.77
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004974239	0	33	0.0	-64.64	298.11	-3.55	-68.19
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004974239	1	33	0.0	-80.79	298.01	-3.54	-84.33
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004974239	1	32	-1.0	-41.32	294.65	-3.95	-45.27
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974240	0	32	-1.0	-41.01	286.75	-4.06	-45.07
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004974241	0	38	0.0	-38.79	306.87	-0.56	-39.35
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004974242	0	38	0.0	-39.47	307.27	-0.57	-40.04
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004974243	0	37	0.0	-43.27	311.82	0.14	-43.13
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004974244	0	32	-1.0	-45.45	282.67	-0.99	-46.44
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004974245	0	37	0.0	-60.90	309.11	0.48	-60.42
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974246	0	35	0.0	-40.87	293.12	-1.17	-42.04
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974247	0	35	0.0	-40.12	293.12	-1.17	-41.29
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004974248	0	36	0.0	-51.26	299.96	-1.07	-52.33
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004974249	0	28	-1.0	-37.00	260.16	-3.05	-40.05
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974250	0	35	-1.0	-39.31	309.23	-3.15	-42.46
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974251	0	34	-1.0	-42.74	293.85	-1.62	-44.36
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1C	REAL250004974251	1	35	0.0	-43.37	296.93	-1.29	-44.66
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004974252	0	35	0.0	-64.58	301.37	-1.50	-66.08
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004974253	0	36	0.0	-46.54	298.35	0.52	-46.02
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004974254	0	30	0.0	-59.51	267.77	-2.08	-61.59
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004974255	0	37	0.0	-54.01	306.53	-0.71	-54.72
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004974256	0	37	0.0	-66.67	305.66	0.32	-66.35
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004974257	0	37	0.0	-64.88	304.75	0.65	-64.23
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004974258	0	36	0.0	-61.95	303.07	-1.10	-63.05
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004974259	0	37	0.0	-64.93	312.87	-0.18	-65.11
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004974260	0	37	0.0	-48.62	305.79	0.32	-48.30
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004974261	0	37	0.0	-52.50	312.20	0.32	-52.18
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004974262	0	34	0.0	-71.39	294.79	-0.90	-72.29
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004974263	0	34	0.0	-55.21	290.11	-0.21	-55.42
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004974264	0	37	0.0	-38.57	302.21	0.45	-38.12
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004974265	0	36	0.0	-53.14	301.05	-0.14	-53.28
CC(=O)NCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C1	REAL250004974266	0	36	-1.0	-48.42	322.48	-3.14	-51.56
CC(=O)NCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004974266	1	37	0.0	-49.67	325.71	-2.76	-52.43
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(CNC(C)=O)C=C1	REAL250004974267	0	37	0.0	-46.92	326.70	-1.45	-48.37
CC(=O)NCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1	REAL250004974268	0	36	-1.0	-51.72	322.49	-3.07	-54.79
CC(=O)NCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004974268	1	37	0.0	-49.73	325.69	-2.75	-52.48
CC(=O)NCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1	REAL250004974269	0	36	-1.0	-51.32	322.49	-3.09	-54.41
CC(=O)NCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004974269	1	37	0.0	-49.67	325.42	-2.75	-52.42
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C1OC	REAL250004974270	0	34	-1.0	-49.47	299.33	-2.95	-52.42
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1OC	REAL250004974270	1	35	0.0	-48.25	302.64	-2.63	-50.88
COC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C1OC	REAL250004974271	0	32	-1.0	-50.79	291.86	-2.20	-52.99
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(OC)=C1	REAL250004974272	0	35	0.0	-45.31	303.26	-1.27	-46.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1OC	REAL250004974273	0	34	-1.0	-49.14	299.02	-2.90	-52.04
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1OC	REAL250004974273	1	35	0.0	-48.08	302.22	-2.57	-50.65
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1OC	REAL250004974274	0	34	-1.0	-49.41	299.32	-2.95	-52.36
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1OC	REAL250004974274	1	35	0.0	-48.16	302.25	-2.57	-50.73
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250004974275	0	34	-1.0	-57.69	298.03	-3.00	-60.69
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004974275	1	35	0.0	-53.40	301.25	-2.68	-56.08
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)CON)=C1	REAL250004974276	0	32	-1.0	-59.39	290.86	-2.30	-61.69
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(OC)=CC=C1OC	REAL250004974277	0	35	0.0	-50.66	302.26	-1.38	-52.04
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250004974278	0	34	-1.0	-58.20	298.33	-3.06	-61.26
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004974278	1	35	0.0	-53.42	301.26	-2.68	-56.10
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250004974279	0	34	-1.0	-58.12	298.33	-3.06	-61.18
COC1=CC=C(OC)C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004974279	1	35	0.0	-53.88	301.64	-2.74	-56.62
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974280	0	33	0.0	-67.27	296.24	0.16	-67.11
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)CC1	REAL250004974281	0	31	0.0	-48.75	290.69	0.01	-48.74
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974282	0	33	0.0	-42.12	294.61	0.09	-42.03
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974283	0	31	0.0	-57.01	287.47	0.15	-56.86
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1CCC[NH2+]1	REAL250004974284	0	31	0.0	-41.32	283.24	0.92	-40.40
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974285	0	30	0.0	-65.39	282.56	-0.50	-65.89
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974286	0	26	-1.0	-44.25	257.32	-1.64	-45.89
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974286	1	27	0.0	-45.44	260.25	-1.25	-46.69
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974287	0	32	-1.0	-47.57	292.12	0.10	-47.47
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974287	1	33	0.0	-44.17	295.17	0.44	-43.73
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974288	0	33	0.0	-70.66	304.06	0.29	-70.37
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974289	0	29	-1.0	-44.65	277.95	-0.81	-45.46
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974289	1	30	0.0	-44.32	279.08	-0.51	-44.83
NOCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974290	0	24	-1.0	-48.78	249.85	-0.88	-49.66
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974291	0	27	0.0	-42.85	261.25	0.04	-42.81
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)CC1	REAL250004974292	0	27	-1.0	-47.95	266.57	-0.72	-48.67
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974293	0	30	0.0	-54.89	282.81	0.59	-54.30
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974294	0	30	0.0	-43.21	278.22	-0.43	-43.64
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1CC[NH2+]C1	REAL250004974295	0	31	0.0	-57.00	284.28	0.70	-56.30
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974296	0	33	0.0	-39.29	300.10	1.41	-37.88
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974297	0	31	0.0	-39.18	292.92	1.60	-37.58
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974298	0	26	-1.0	-44.30	257.31	-1.64	-45.94
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974298	1	27	0.0	-45.55	260.64	-1.32	-46.87
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974299	0	30	0.0	-41.53	278.14	0.54	-40.99
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974300	0	32	-1.0	-47.72	292.10	0.10	-47.62
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974300	1	33	0.0	-44.20	295.20	0.43	-43.77
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)[C@@H]1CCC[NH2+]1	REAL250004974301	0	31	0.0	-42.36	284.43	0.87	-41.49
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974302	0	26	-1.0	-47.42	257.32	-1.64	-49.06
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974302	1	27	0.0	-45.56	260.24	-1.25	-46.81
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974303	0	32	-1.0	-47.54	292.10	0.10	-47.44
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974303	1	33	0.0	-45.06	293.89	0.10	-44.96
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974304	0	30	0.0	-41.19	282.93	0.89	-40.30
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)C1	REAL250004974305	0	31	0.0	-65.61	287.38	-0.08	-65.69
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974306	0	32	-1.0	-44.64	299.44	-0.04	-44.68
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974306	1	33	0.0	-44.82	300.58	0.26	-44.56
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974307	0	30	0.0	-41.51	278.15	0.55	-40.96
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974308	0	30	0.0	-60.80	278.47	-0.60	-61.40
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974309	0	30	0.0	-43.16	278.22	-0.43	-43.59
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974310	0	30	0.0	-42.48	278.22	-0.43	-42.91
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)CCC1	REAL250004974311	0	30	-1.0	-46.27	282.86	-0.24	-46.51
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)CCC1	REAL250004974311	1	31	0.0	-49.43	284.28	0.03	-49.40
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974312	0	31	0.0	-61.30	294.87	-0.81	-62.11
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974313	0	33	0.0	-64.10	300.54	0.24	-63.86
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974314	0	33	0.0	-40.01	293.49	0.20	-39.81
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974315	0	29	-1.0	-44.62	277.94	-0.81	-45.43
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974315	1	30	0.0	-43.92	279.08	-0.51	-44.43
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974316	0	30	-1.0	-43.82	290.92	-2.58	-46.40
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)C[NH2+]C1	REAL250004974317	0	31	0.0	-53.61	285.83	0.44	-53.17
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974318	0	31	0.0	-60.54	293.49	-1.08	-61.62
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974319	0	29	0.0	-42.95	288.68	1.39	-41.56
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974319	1	28	-1.0	-47.63	285.70	0.01	-47.62
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974320	0	33	0.0	-39.82	299.80	1.38	-38.44
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974321	0	33	0.0	-55.68	300.18	1.27	-54.41
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974322	0	33	0.0	-41.00	296.94	1.26	-39.74
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)C1	REAL250004974323	0	31	0.0	-63.61	286.81	-0.11	-63.72
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974324	0	33	0.0	-61.90	294.75	0.02	-61.88
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1CC1	REAL250004974325	0	30	-1.0	-45.11	285.05	0.13	-44.98
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1CC1	REAL250004974325	1	31	0.0	-46.96	286.58	0.23	-46.73
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974326	0	33	0.0	-67.05	299.72	0.02	-67.03
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974327	0	30	0.0	-41.49	278.13	0.55	-40.94
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(Cl)=C2)CC1	REAL250004974328	0	31	0.0	-46.57	291.05	1.03	-45.54
O=C([N-]S(=O)(=O)C1=CC=CC(Cl)=C1)C1=CC[NH2+]C1	REAL250004974329	0	29	0.0	-64.25	278.27	0.63	-63.62
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974330	0	30	-1.0	-47.34	290.26	-0.32	-47.66
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974330	1	31	0.0	-44.05	292.32	0.03	-44.02
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974331	0	30	-1.0	-50.60	283.24	-3.82	-54.42
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974332	0	30	-1.0	-50.60	283.24	-3.82	-54.42
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974333	0	33	0.0	-52.67	304.49	1.44	-51.23
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974334	0	30	0.0	-66.11	289.03	-0.46	-66.57
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974335	0	27	-1.0	-49.00	270.75	-0.19	-49.19
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974336	0	27	-1.0	-48.92	270.75	-0.19	-49.11
NOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974337	0	30	-1.0	-48.83	292.30	-0.46	-49.29
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974338	0	30	-1.0	-43.69	290.92	-2.58	-46.27
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974339	0	30	-1.0	-50.51	286.21	0.56	-49.95
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974340	0	33	0.0	-42.27	296.67	0.37	-41.90
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974341	0	33	0.0	-41.58	296.67	0.37	-41.21
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974342	0	26	-1.0	-41.31	263.80	-1.50	-42.81
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974343	0	32	-1.0	-47.87	297.50	-0.07	-47.94
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974343	1	33	0.0	-44.39	300.57	0.26	-44.13
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC(Cl)=C1	REAL250004974344	0	28	0.0	-62.35	271.43	-0.54	-62.89
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974345	0	36	-1.0	-41.92	320.72	0.34	-41.58
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974345	1	37	0.0	-43.04	321.81	0.62	-42.42
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974346	0	36	-1.0	-45.29	319.24	0.32	-44.97
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974346	1	37	0.0	-44.66	320.85	0.90	-43.76
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974347	0	37	0.0	-41.08	322.25	1.01	-40.07
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=C1	REAL250004974348	0	35	0.0	-39.24	307.76	1.59	-37.65
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974349	0	37	0.0	-41.06	322.25	1.01	-40.05
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=C1	REAL250004974350	0	33	0.0	-45.95	297.84	1.05	-44.90
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974351	0	34	-1.0	-44.68	314.38	0.36	-44.32
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974351	1	35	0.0	-44.41	317.48	0.69	-43.72
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974352	0	35	0.0	-53.57	308.26	1.23	-52.34
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974353	0	34	0.0	-65.28	300.32	0.03	-65.25
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250004974354	0	32	0.0	-47.08	294.77	-0.11	-47.19
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974355	0	34	0.0	-58.59	298.66	-0.10	-58.69
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=C1	REAL250004974356	0	33	0.0	-75.27	302.45	0.40	-74.87
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974357	0	35	0.0	-43.90	309.30	0.86	-43.04
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)C1	REAL250004974358	0	35	0.0	-57.18	312.52	1.56	-55.62
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974359	0	35	0.0	-66.45	312.86	-0.58	-67.03
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=C1	REAL250004974360	0	35	0.0	-58.52	313.27	0.67	-57.85
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=C1	REAL250004974361	0	35	0.0	-67.84	312.70	0.57	-67.27
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=C1	REAL250004974362	0	35	0.0	-38.99	303.28	0.62	-38.37
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250004974363	0	32	0.0	-55.14	291.54	0.02	-55.12
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=C1	REAL250004974364	0	33	0.0	-42.77	293.23	1.25	-41.52
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=C1	REAL250004974365	0	33	0.0	-45.38	294.40	-0.16	-45.54
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=C1	REAL250004974366	0	33	0.0	-42.71	291.88	1.09	-41.62
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250004974367	0	32	0.0	-40.21	287.33	0.79	-39.42
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=C1	REAL250004974368	0	35	0.0	-62.65	306.23	1.37	-61.28
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004974369	0	31	0.0	-63.45	286.65	-0.63	-64.08
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=C1	REAL250004974370	0	35	0.0	-57.84	306.12	1.36	-56.48
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974371	0	27	-1.0	-41.37	261.40	-1.77	-43.14
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974371	1	28	0.0	-44.66	264.72	-1.44	-46.10
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974372	0	33	-1.0	-42.17	296.90	-0.33	-42.50
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974372	1	34	0.0	-43.37	299.27	0.29	-43.08
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974373	0	36	-1.0	-44.93	318.71	0.29	-44.64
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974373	1	37	0.0	-43.01	321.81	0.62	-42.39
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250004974374	0	34	0.0	-68.44	308.14	0.17	-68.27
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)C=C1	REAL250004974375	0	31	-1.0	-44.94	297.81	-4.83	-49.77
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974376	0	30	-1.0	-41.68	282.03	-0.94	-42.62
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974376	1	31	0.0	-43.24	283.17	-0.63	-43.87
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C1	REAL250004974377	0	25	-1.0	-46.06	253.93	-1.01	-47.07
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974378	0	28	0.0	-41.69	265.33	-0.09	-41.78
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974379	0	36	-1.0	-45.11	310.71	0.46	-44.65
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)C=C1	REAL250004974380	0	34	-1.0	-44.06	303.14	0.24	-43.82
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=C1	REAL250004974380	1	35	0.0	-49.06	307.06	0.45	-48.61
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=C1	REAL250004974381	0	37	0.0	-70.17	329.64	0.95	-69.22
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1	REAL250004974382	0	28	-1.0	-43.06	271.04	-0.84	-43.90
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974383	0	31	0.0	-53.33	286.89	0.46	-52.87
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=C1	REAL250004974384	0	33	0.0	-40.76	297.34	1.45	-39.31
CC(N)(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1)C1CC1	REAL250004974385	0	34	-1.0	-43.57	306.82	0.63	-42.94
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1)C1CC1	REAL250004974385	1	35	0.0	-45.82	309.15	0.92	-44.90
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974386	0	31	0.0	-41.81	282.30	-0.56	-42.37
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974387	0	36	-1.0	-42.98	318.90	0.43	-42.55
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974387	1	37	0.0	-45.20	320.10	0.73	-44.47
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250004974388	0	32	0.0	-52.59	287.35	0.61	-51.98
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=C1	REAL250004974389	0	32	0.0	-63.46	302.56	-3.56	-67.02
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)C=C1	REAL250004974389	1	31	-1.0	-42.71	299.26	-3.96	-46.67
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=C1	REAL250004974390	0	35	0.0	-40.42	318.69	2.33	-38.09
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=C1	REAL250004974391	0	35	0.0	-50.06	318.56	2.03	-48.03
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974392	0	34	0.0	-38.39	304.18	1.27	-37.12
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974393	0	37	0.0	-50.17	325.74	1.84	-48.33
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250004974394	0	32	0.0	-38.36	297.00	1.47	-36.89
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974395	0	27	-1.0	-41.40	261.41	-1.77	-43.17
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974395	1	28	0.0	-44.64	264.71	-1.44	-46.08
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=C1	REAL250004974396	0	35	0.0	-39.11	306.69	1.56	-37.55
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974397	0	31	0.0	-40.54	282.21	0.41	-40.13
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974398	0	33	-1.0	-42.24	297.28	-0.32	-42.56
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974398	1	34	0.0	-43.37	299.28	0.30	-43.07
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250004974399	0	32	0.0	-40.19	287.32	0.80	-39.39
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=C1	REAL250004974400	0	35	0.0	-39.12	306.70	1.55	-37.57
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974401	0	27	-1.0	-44.44	261.40	-1.77	-46.21
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974401	1	28	0.0	-44.43	264.33	-1.38	-45.81
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974402	0	33	-1.0	-42.17	296.89	-0.33	-42.50
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974402	1	34	0.0	-43.73	297.96	-0.03	-43.76
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974403	0	36	-1.0	-41.56	316.23	0.65	-40.91
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974403	1	37	0.0	-43.51	317.27	0.94	-42.57
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=C1	REAL250004974404	0	33	0.0	-67.12	300.14	1.42	-65.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=C1	REAL250004974405	0	35	0.0	-38.20	307.76	1.69	-36.51
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=C1	REAL250004974406	0	33	0.0	-60.86	298.30	0.19	-60.67
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)C=C1	REAL250004974406	1	32	-1.0	-47.33	295.13	-1.17	-48.50
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974407	0	31	0.0	-40.33	287.01	0.76	-39.57
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004974408	0	32	0.0	-63.31	291.52	-0.21	-63.52
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974409	0	33	-1.0	-41.74	303.51	-0.17	-41.91
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974409	1	34	0.0	-43.61	304.68	0.13	-43.48
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSCN2)C=C1	REAL250004974410	0	29	-1.0	-43.47	286.54	-0.57	-44.04
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)C=C1	REAL250004974410	1	30	0.0	-38.03	287.15	0.64	-37.39
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974411	0	34	-1.0	-45.68	313.76	-1.91	-47.59
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974411	1	35	0.0	-45.70	316.83	-1.57	-47.27
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974412	0	31	0.0	-40.53	282.21	0.42	-40.11
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974413	0	36	-1.0	-44.71	323.06	0.58	-44.13
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974413	1	37	0.0	-43.50	326.17	0.91	-42.59
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974414	0	31	0.0	-59.02	282.54	-0.73	-59.75
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC[NH2+]C1	REAL250004974415	0	35	0.0	-53.56	306.79	1.09	-52.47
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974416	0	31	0.0	-41.81	282.30	-0.56	-42.37
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974417	0	31	0.0	-41.81	282.30	-0.56	-42.37
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974418	0	37	0.0	-39.36	314.49	0.87	-38.49
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=C1	REAL250004974419	0	31	-1.0	-43.52	286.94	-0.37	-43.89
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250004974419	1	32	0.0	-48.05	288.89	-0.09	-48.14
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCN2)C=C1	REAL250004974420	0	32	-1.0	-43.68	295.10	-2.09	-45.77
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CCC[NH2+]1	REAL250004974421	0	35	0.0	-43.39	306.64	1.36	-42.03
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)C=C1	REAL250004974422	0	32	-1.0	-43.20	294.39	-2.14	-45.34
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=C1	REAL250004974423	0	32	0.0	-59.72	298.95	-0.94	-60.66
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974424	0	37	0.0	-60.25	321.01	0.55	-59.70
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974425	0	34	0.0	-62.18	304.62	0.11	-62.07
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974426	0	34	0.0	-57.25	297.21	-0.24	-57.49
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)C=C1	REAL250004974427	0	32	0.0	-53.23	293.47	0.63	-52.60
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974428	0	30	-1.0	-41.72	282.03	-0.94	-42.66
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974428	1	31	0.0	-43.24	283.16	-0.63	-43.87
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=C1	REAL250004974429	0	35	0.0	-39.85	308.05	1.19	-38.66
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974430	0	31	-1.0	-41.07	294.98	-2.71	-43.78
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974431	0	37	0.0	-65.86	311.59	0.60	-65.26
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)C[NH2+]C1	REAL250004974432	0	32	0.0	-52.47	289.91	0.31	-52.16
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974433	0	32	0.0	-60.25	297.48	-1.21	-61.46
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974434	0	30	0.0	-42.38	292.76	1.26	-41.12
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974434	1	29	-1.0	-44.83	289.79	-0.12	-44.95
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974435	0	37	0.0	-39.80	326.30	2.20	-37.60
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CCC1	REAL250004974436	0	35	0.0	-45.37	304.78	1.63	-43.74
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974437	0	34	0.0	-38.79	303.91	1.25	-37.54
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974438	0	37	0.0	-38.54	325.41	2.01	-36.53
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974439	0	35	0.0	-36.85	315.65	1.97	-34.88
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=C1	REAL250004974440	0	35	0.0	-61.50	307.66	1.41	-60.09
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=C1	REAL250004974441	0	33	0.0	-60.88	298.31	0.19	-60.69
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)C=C1	REAL250004974441	1	32	-1.0	-47.45	295.11	-1.17	-48.62
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=C1	REAL250004974442	0	35	0.0	-43.23	307.11	0.56	-42.67
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)C=C1	REAL250004974443	0	34	-1.0	-41.64	314.15	0.56	-41.08
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=C1	REAL250004974443	1	35	0.0	-42.37	316.27	0.87	-41.50
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=C1	REAL250004974444	0	33	0.0	-60.86	298.29	0.19	-60.67
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)C=C1	REAL250004974444	1	32	-1.0	-47.34	295.12	-1.17	-48.51
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)C=C1	REAL250004974445	0	34	-1.0	-42.21	308.50	0.33	-41.88
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=C1	REAL250004974445	1	35	0.0	-44.21	311.04	0.70	-43.51
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974446	0	34	0.0	-53.97	304.29	1.14	-52.83
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974447	0	34	0.0	-41.51	298.48	1.12	-40.39
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250004974448	0	32	0.0	-62.05	290.90	-0.24	-62.29
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974449	0	34	0.0	-59.96	298.83	-0.11	-60.07
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974450	0	37	0.0	-63.38	329.88	2.04	-61.34
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)C=C1	REAL250004974451	0	29	-1.0	-42.92	286.74	-0.74	-43.66
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)C=C1	REAL250004974451	1	30	0.0	-39.75	289.11	0.61	-39.14
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974452	0	35	0.0	-42.12	303.35	1.42	-40.70
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)C=C1	REAL250004974453	0	31	-1.0	-44.91	297.82	-4.83	-49.74
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=C1	REAL250004974454	0	33	0.0	-39.40	294.40	-2.00	-41.40
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974455	0	35	0.0	-39.72	315.20	-1.43	-41.15
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=C1	REAL250004974456	0	31	-1.0	-42.56	292.91	-0.23	-42.79
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250004974456	1	32	0.0	-43.56	293.85	0.25	-43.31
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974457	0	34	0.0	-64.95	303.83	-0.11	-65.06
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974458	0	31	0.0	-40.54	282.22	0.41	-40.13
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004974459	0	32	0.0	-46.34	292.96	1.35	-44.99
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974460	0	36	-1.0	-41.61	325.04	0.61	-41.00
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974460	1	37	0.0	-43.56	326.17	0.91	-42.65
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC1	REAL250004974461	0	34	-1.0	-44.88	303.31	0.70	-44.18
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=C1	REAL250004974462	0	35	0.0	-65.86	308.58	0.38	-65.48
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004974463	0	30	0.0	-62.67	282.35	0.50	-62.17
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=C1	REAL250004974464	0	33	0.0	-61.71	297.55	1.42	-60.29
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974465	0	31	-1.0	-44.59	293.32	-0.44	-45.03
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974465	1	32	0.0	-43.25	296.40	-0.10	-43.35
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974466	0	31	-1.0	-49.07	289.19	-4.14	-53.21
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974467	0	31	-1.0	-49.07	289.19	-4.14	-53.21
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=C1	REAL250004974468	0	35	0.0	-55.18	306.26	1.34	-53.84
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])C=C1	REAL250004974469	0	32	0.0	-71.29	309.68	-0.04	-71.33
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=C1	REAL250004974470	0	35	0.0	-40.10	312.25	0.98	-39.12
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=C1	REAL250004974471	0	35	0.0	-40.13	312.23	0.98	-39.15
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974472	0	36	-1.0	-46.32	310.24	0.17	-46.15
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974472	1	37	0.0	-45.57	312.86	0.55	-45.02
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])C=C1	REAL250004974473	0	35	0.0	-64.40	319.90	-1.23	-65.63
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974474	0	35	0.0	-63.67	315.58	0.58	-63.09
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=C1	REAL250004974475	0	35	0.0	-66.70	312.29	0.50	-66.20
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=C1	REAL250004974476	0	35	0.0	-51.50	307.48	0.32	-51.18
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974477	0	37	0.0	-61.06	323.07	0.92	-60.14
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=C1	REAL250004974478	0	35	0.0	-61.09	313.55	0.82	-60.27
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974479	0	34	0.0	-51.14	308.57	1.31	-49.83
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974480	0	34	-1.0	-44.31	312.50	-1.74	-46.05
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)C=C1	REAL250004974481	0	32	-1.0	-43.70	295.69	0.11	-43.59
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=C1	REAL250004974481	1	33	0.0	-47.71	299.12	0.37	-47.34
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=C1	REAL250004974482	0	31	0.0	-63.89	293.11	-0.59	-64.48
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974483	0	35	0.0	-50.82	321.37	1.86	-48.96
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974484	0	28	-1.0	-47.35	274.14	-0.30	-47.65
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=C1	REAL250004974485	0	35	0.0	-59.46	309.34	0.34	-59.12
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=C1	REAL250004974486	0	33	0.0	-65.13	303.75	0.49	-64.64
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974487	0	28	-1.0	-45.98	274.83	-0.31	-46.29
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCON)C=C1	REAL250004974488	0	31	-1.0	-45.99	296.38	-0.59	-46.58
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974489	0	31	-1.0	-42.89	294.47	-2.64	-45.53
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974490	0	37	0.0	-39.39	314.49	0.87	-38.52
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974491	0	37	0.0	-39.43	314.90	0.85	-38.58
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974492	0	31	-1.0	-47.87	290.29	0.43	-47.44
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974493	0	34	0.0	-40.81	300.75	0.24	-40.57
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974494	0	34	0.0	-40.80	300.75	0.24	-40.56
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=C1	REAL250004974495	0	35	0.0	-49.20	308.24	0.35	-48.85
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=C1	REAL250004974496	0	27	-1.0	-38.75	267.89	-1.63	-40.38
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974497	0	34	-1.0	-42.92	316.35	-1.68	-44.60
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974498	0	33	-1.0	-41.77	303.51	-0.17	-41.94
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974498	1	34	0.0	-43.61	304.67	0.13	-43.48
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974499	0	34	0.0	-66.35	308.99	-0.08	-66.43
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250004974500	0	35	0.0	-44.76	307.58	0.70	-44.06
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004974501	0	29	0.0	-60.60	275.51	-0.66	-61.26
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)CC([NH3+])C1	REAL250004974502	0	35	0.0	-63.27	310.72	0.31	-62.96
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=C1	REAL250004974503	0	33	0.0	-72.66	302.51	0.52	-72.14
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=C1	REAL250004974504	0	33	0.0	-55.83	297.76	1.20	-54.63
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C#N)C=C2)C[NH2+]1	REAL250004974505	0	35	0.0	-51.96	308.40	1.31	-50.65
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004974506	0	29	-1.0	-47.34	279.32	-1.16	-48.50
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004974506	1	30	0.0	-45.40	282.63	-0.83	-46.23
NOCC(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004974507	0	27	-1.0	-48.79	271.85	-0.40	-49.19
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004974508	0	30	0.0	-42.65	283.26	0.52	-42.13
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004974509	0	29	-1.0	-47.37	279.33	-1.16	-48.53
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004974509	1	30	0.0	-45.37	282.25	-0.77	-46.14
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004974510	0	29	-1.0	-47.06	279.03	-1.09	-48.15
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C(F)(F)F)=C1	REAL250004974510	1	30	0.0	-45.85	282.63	-0.83	-46.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)S1	REAL250004974511	0	35	-1.0	-50.32	311.72	-0.28	-50.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)S1	REAL250004974511	1	36	0.0	-47.92	314.17	0.29	-47.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)S1	REAL250004974512	0	35	-1.0	-47.21	313.74	-0.24	-47.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)S1	REAL250004974512	1	36	0.0	-47.48	313.85	0.31	-47.17
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974513	0	36	0.0	-43.79	315.25	0.44	-43.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)S1	REAL250004974514	0	34	0.0	-42.19	300.78	1.01	-41.18
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974515	0	36	0.0	-44.10	315.26	0.44	-43.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)S1	REAL250004974516	0	32	0.0	-48.26	290.84	0.48	-47.78
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974517	0	33	-1.0	-50.10	307.39	-0.21	-50.31
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974517	1	34	0.0	-47.12	310.48	0.12	-47.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)S1	REAL250004974518	0	34	0.0	-57.85	296.40	0.63	-57.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])S1	REAL250004974519	0	33	0.0	-69.66	293.33	-0.55	-70.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)S1	REAL250004974520	0	31	0.0	-50.35	287.79	-0.71	-51.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])S1	REAL250004974521	0	33	0.0	-62.89	288.59	-0.81	-63.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)S1	REAL250004974522	0	32	0.0	-79.80	295.46	-0.18	-79.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)S1	REAL250004974523	0	34	0.0	-47.62	302.40	0.24	-47.38
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)C1	REAL250004974524	0	34	0.0	-61.61	305.54	0.98	-60.63
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974525	0	34	0.0	-70.92	305.84	-1.17	-72.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)S1	REAL250004974526	0	34	0.0	-62.41	306.33	0.10	-62.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)S1	REAL250004974527	0	34	0.0	-72.26	305.69	0.00	-72.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])S1	REAL250004974528	0	34	0.0	-41.03	296.28	0.04	-40.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])S1	REAL250004974529	0	31	0.0	-59.17	284.53	-0.55	-59.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)S1	REAL250004974530	0	32	0.0	-44.94	289.81	0.98	-43.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])S1	REAL250004974531	0	32	0.0	-46.59	287.48	-0.75	-47.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)S1	REAL250004974532	0	32	0.0	-45.34	285.26	0.79	-44.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)S1	REAL250004974533	0	31	0.0	-43.10	280.33	0.22	-42.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)S1	REAL250004974534	0	34	0.0	-67.00	299.23	0.80	-66.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)S1	REAL250004974535	0	30	-1.0	-55.87	291.45	0.93	-54.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)S1	REAL250004974536	0	30	-1.0	-56.46	291.32	0.95	-55.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])S1	REAL250004974537	0	30	0.0	-67.58	279.65	-1.20	-68.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)S1	REAL250004974538	0	34	0.0	-61.27	299.13	0.78	-60.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)S1	REAL250004974539	0	32	-1.0	-49.98	289.18	-0.60	-50.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)S1	REAL250004974539	1	33	0.0	-46.47	292.28	-0.27	-46.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)S1	REAL250004974540	0	35	-1.0	-50.37	311.71	-0.28	-50.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)S1	REAL250004974540	1	36	0.0	-45.92	314.81	0.05	-45.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])S1	REAL250004974541	0	33	0.0	-72.83	301.15	-0.41	-73.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)S1	REAL250004974542	0	30	-1.0	-51.09	288.33	-5.38	-56.47
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974543	0	29	-1.0	-46.93	275.04	-1.51	-48.44
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974543	1	30	0.0	-45.81	276.17	-1.21	-47.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)S1	REAL250004974544	0	30	-1.0	-51.99	286.11	1.27	-50.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)CON)S1	REAL250004974545	0	24	-1.0	-50.98	246.93	-1.58	-52.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)S1	REAL250004974546	0	35	-1.0	-47.26	305.67	-0.09	-47.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)S1	REAL250004974547	0	33	-1.0	-49.08	296.14	-0.34	-49.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)S1	REAL250004974547	1	34	0.0	-50.81	300.06	-0.13	-50.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])S1	REAL250004974548	0	36	0.0	-74.78	322.64	0.37	-74.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)S1	REAL250004974549	0	27	-1.0	-48.48	264.05	-1.42	-49.90
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974550	0	30	0.0	-56.97	279.89	-0.12	-57.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)S1	REAL250004974551	0	32	0.0	-40.48	289.64	0.92	-39.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)S1	REAL250004974552	0	33	-1.0	-47.98	300.57	0.11	-47.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)S1	REAL250004974552	1	34	0.0	-47.67	302.16	0.35	-47.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])S1	REAL250004974553	0	30	0.0	-44.86	275.30	-1.13	-45.99
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974554	0	35	-1.0	-51.49	310.49	-0.25	-51.74
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974554	1	36	0.0	-47.28	312.84	0.12	-47.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)S1	REAL250004974555	0	31	0.0	-58.67	280.92	0.07	-58.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])S1	REAL250004974556	0	31	0.0	-67.41	295.56	-4.13	-71.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)S1	REAL250004974556	1	30	-1.0	-47.50	292.26	-4.53	-52.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)S1	REAL250004974557	0	34	0.0	-42.90	311.71	1.75	-41.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)S1	REAL250004974558	0	34	0.0	-53.48	311.57	1.45	-52.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)S1	REAL250004974559	0	33	0.0	-41.00	297.18	0.71	-40.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)S1	REAL250004974560	0	36	0.0	-53.59	318.74	1.27	-52.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)S1	REAL250004974561	0	31	0.0	-40.96	290.01	0.90	-40.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)S1	REAL250004974562	0	34	0.0	-41.71	299.22	1.06	-40.65
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974563	0	30	0.0	-43.38	275.23	-0.16	-43.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)S1	REAL250004974564	0	32	-1.0	-46.72	291.16	-0.57	-47.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)S1	REAL250004974564	1	33	0.0	-46.78	291.37	-0.60	-47.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)S1	REAL250004974565	0	31	0.0	-44.26	280.76	0.19	-44.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)S1	REAL250004974566	0	34	0.0	-41.64	299.23	1.05	-40.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)S1	REAL250004974567	0	32	-1.0	-50.02	289.18	-0.60	-50.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)S1	REAL250004974567	1	33	0.0	-46.58	290.97	-0.61	-47.19
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974568	0	35	-1.0	-50.06	307.20	0.04	-50.02
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974568	1	36	0.0	-46.37	310.26	0.37	-46.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)S1	REAL250004974569	0	32	0.0	-71.38	292.99	0.83	-70.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)S1	REAL250004974570	0	34	0.0	-41.12	300.76	1.12	-40.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)S1	REAL250004974571	0	32	0.0	-64.12	291.31	-0.38	-64.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)S1	REAL250004974571	1	31	-1.0	-52.45	288.13	-1.74	-54.19
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974572	0	30	0.0	-43.01	280.02	0.19	-42.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)S1	REAL250004974573	0	31	0.0	-67.63	284.47	-0.78	-68.41
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974574	0	32	-1.0	-50.17	294.58	-0.77	-50.94
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974574	1	33	0.0	-46.54	297.66	-0.44	-46.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSCN2)S1	REAL250004974575	0	28	-1.0	-48.75	279.56	-1.15	-49.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)S1	REAL250004974575	1	29	0.0	-42.28	282.10	0.06	-42.22
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974576	0	33	-1.0	-47.70	308.70	-2.45	-50.15
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974576	1	34	0.0	-48.50	309.83	-2.15	-50.65
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974577	0	30	0.0	-43.36	275.22	-0.15	-43.51
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974578	0	35	-1.0	-50.13	316.07	0.01	-50.12
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974578	1	36	0.0	-46.48	319.16	0.34	-46.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])S1	REAL250004974579	0	30	0.0	-62.83	275.54	-1.31	-64.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)S1	REAL250004974580	0	34	0.0	-57.63	299.78	0.52	-57.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])S1	REAL250004974581	0	30	0.0	-44.54	275.30	-1.13	-45.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])S1	REAL250004974582	0	30	0.0	-44.82	275.31	-1.13	-45.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)S1	REAL250004974583	0	36	0.0	-43.52	310.41	0.18	-43.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)S1	REAL250004974584	0	29	-1.0	-53.16	286.31	0.02	-53.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)S1	REAL250004974585	0	30	-1.0	-48.49	279.94	-0.94	-49.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)S1	REAL250004974585	1	31	0.0	-49.80	281.89	-0.66	-50.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCN2)S1	REAL250004974586	0	31	-1.0	-48.30	287.41	-2.72	-51.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)S1	REAL250004974586	1	32	0.0	-41.35	290.39	-1.34	-42.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)S1	REAL250004974587	0	34	0.0	-45.65	299.68	0.79	-44.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)S1	REAL250004974588	0	31	-1.0	-48.38	287.41	-2.72	-51.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)S1	REAL250004974588	1	32	0.0	-41.40	290.37	-1.33	-42.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])S1	REAL250004974589	0	31	0.0	-63.60	291.95	-1.51	-65.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])S1	REAL250004974590	0	36	0.0	-63.91	314.01	-0.02	-63.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])S1	REAL250004974591	0	33	0.0	-65.84	297.62	-0.46	-66.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])S1	REAL250004974592	0	33	0.0	-60.97	290.21	-0.81	-61.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)S1	REAL250004974593	0	31	0.0	-57.15	286.46	0.05	-57.10
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974594	0	29	-1.0	-46.94	275.03	-1.51	-48.45
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974594	1	30	0.0	-46.02	276.17	-1.21	-47.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)S1	REAL250004974595	0	34	0.0	-42.94	301.07	0.62	-42.32
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974596	0	30	-1.0	-47.93	287.49	-3.22	-51.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)S1	REAL250004974597	0	29	-1.0	-48.83	285.36	-1.30	-50.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])S1	REAL250004974598	0	36	0.0	-70.46	304.60	0.03	-70.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)S1	REAL250004974599	0	31	0.0	-56.19	282.91	-0.26	-56.45
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974600	0	31	0.0	-62.94	290.59	-1.78	-64.72
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974601	0	29	0.0	-44.69	285.77	0.68	-44.01
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974601	1	28	-1.0	-49.96	282.79	-0.69	-50.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)S1	REAL250004974602	0	36	0.0	-42.29	319.30	1.63	-40.66
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)CCC1	REAL250004974603	0	34	0.0	-47.45	297.78	1.06	-46.39
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974604	0	33	0.0	-41.62	296.90	0.69	-40.93
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974605	0	36	0.0	-41.30	318.40	1.45	-39.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)S1	REAL250004974606	0	34	0.0	-39.62	306.89	1.40	-38.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)S1	REAL250004974607	0	34	0.0	-66.00	300.67	0.83	-65.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)S1	REAL250004974608	0	32	0.0	-64.12	291.31	-0.39	-64.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)S1	REAL250004974608	1	31	-1.0	-52.43	288.13	-1.74	-54.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)S1	REAL250004974609	0	29	-1.0	-58.21	287.35	-0.09	-58.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)S1	REAL250004974610	0	34	0.0	-46.06	300.12	-0.02	-46.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)S1	REAL250004974611	0	33	-1.0	-46.93	307.16	-0.01	-46.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)S1	REAL250004974611	1	34	0.0	-46.12	307.60	0.35	-45.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)S1	REAL250004974612	0	28	-1.0	-56.20	282.06	-1.94	-58.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)S1	REAL250004974613	0	32	0.0	-63.68	291.29	-0.38	-64.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)S1	REAL250004974613	1	31	-1.0	-52.53	288.13	-1.75	-54.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)S1	REAL250004974614	0	33	-1.0	-47.57	302.45	-0.29	-47.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)S1	REAL250004974614	1	34	0.0	-47.08	304.04	0.13	-46.95
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974615	0	33	0.0	-57.86	297.28	0.57	-57.29
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974616	0	33	0.0	-43.14	294.03	0.56	-42.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)S1	REAL250004974617	0	31	0.0	-66.38	283.90	-0.81	-67.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])S1	REAL250004974618	0	33	0.0	-64.14	291.83	-0.69	-64.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)S1	REAL250004974619	0	29	-1.0	-59.78	287.20	-0.95	-60.73
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974620	0	36	0.0	-67.73	322.89	1.47	-66.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)S1	REAL250004974621	0	28	-1.0	-44.42	277.69	-1.34	-45.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)S1	REAL250004974621	1	29	0.0	-42.27	282.11	0.06	-42.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)S1	REAL250004974622	0	34	0.0	-45.16	296.16	0.87	-44.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)S1	REAL250004974623	0	30	-1.0	-51.40	288.34	-5.38	-56.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])S1	REAL250004974624	0	32	0.0	-41.12	287.37	-2.57	-43.69
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974625	0	34	0.0	-42.69	308.20	-2.00	-44.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)S1	REAL250004974626	0	30	-1.0	-50.98	284.60	-0.80	-51.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)S1	REAL250004974626	1	31	0.0	-49.41	283.72	-0.49	-49.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])S1	REAL250004974627	0	33	0.0	-69.36	296.82	-0.68	-70.04
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974628	0	30	0.0	-43.42	275.22	-0.16	-43.58
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)S2)CC1	REAL250004974629	0	31	0.0	-48.55	285.96	0.78	-47.77
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974630	0	35	-1.0	-50.12	316.08	0.01	-50.11
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974630	1	36	0.0	-46.55	319.17	0.34	-46.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)S1	REAL250004974631	0	29	-1.0	-51.36	286.68	0.03	-51.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)S1	REAL250004974632	0	33	-1.0	-47.08	297.92	0.13	-46.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)S1	REAL250004974633	0	34	0.0	-68.80	300.84	-0.19	-68.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)S1	REAL250004974634	0	29	0.0	-66.37	275.36	-0.07	-66.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)S1	REAL250004974635	0	32	0.0	-65.02	290.55	0.85	-64.17
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974636	0	30	-1.0	-49.80	287.34	-1.02	-50.82
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974636	1	31	0.0	-46.08	289.40	-0.67	-46.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)S1	REAL250004974637	0	30	-1.0	-52.88	280.34	-4.52	-57.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)S1	REAL250004974638	0	30	-1.0	-52.88	280.34	-4.52	-57.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)S1	REAL250004974639	0	34	0.0	-59.34	299.25	0.75	-58.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])S1	REAL250004974640	0	31	0.0	-75.61	302.68	-0.62	-76.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)S1	REAL250004974641	0	34	0.0	-42.96	301.06	0.62	-42.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)S1	REAL250004974642	0	34	0.0	-42.87	305.24	0.41	-42.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)S1	REAL250004974643	0	35	-1.0	-48.36	304.67	-0.30	-48.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)S1	REAL250004974643	1	36	0.0	-47.46	305.86	-0.02	-47.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])S1	REAL250004974644	0	34	0.0	-68.46	312.90	-1.80	-70.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])S1	REAL250004974645	0	34	0.0	-67.49	308.58	0.02	-67.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)S1	REAL250004974646	0	34	0.0	-71.38	305.30	-0.08	-71.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)S1	REAL250004974647	0	34	0.0	-55.67	299.94	-0.21	-55.88
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974648	0	36	0.0	-64.71	316.07	0.35	-64.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)S1	REAL250004974649	0	34	0.0	-64.75	306.55	0.25	-64.50
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974650	0	33	0.0	-54.63	301.57	0.73	-53.90
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974651	0	33	-1.0	-52.80	303.56	-2.36	-55.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)S1	REAL250004974652	0	31	-1.0	-48.71	288.69	-0.46	-49.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)S1	REAL250004974652	1	32	0.0	-49.09	292.01	-0.20	-49.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])S1	REAL250004974653	0	30	0.0	-67.88	286.12	-1.16	-69.04
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974654	0	34	0.0	-54.19	314.37	1.29	-52.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)S1	REAL250004974655	0	27	-1.0	-52.73	267.15	-0.88	-53.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])S1	REAL250004974656	0	34	0.0	-57.92	299.36	0.00	-57.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)S1	REAL250004974657	0	32	0.0	-69.02	296.80	-0.08	-69.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)S1	REAL250004974658	0	27	-1.0	-51.22	267.84	-0.89	-52.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCON)S1	REAL250004974659	0	30	-1.0	-51.09	289.38	-1.16	-52.25
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974660	0	30	-1.0	-45.97	288.01	-3.28	-49.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)S1	REAL250004974661	0	36	0.0	-43.86	310.41	0.18	-43.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)S1	REAL250004974662	0	36	0.0	-42.17	307.90	0.28	-41.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)S1	REAL250004974663	0	30	-1.0	-52.83	283.30	-0.14	-52.97
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974664	0	33	0.0	-43.65	293.75	-0.33	-43.98
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974665	0	33	0.0	-43.96	293.76	-0.33	-44.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])S1	REAL250004974666	0	34	0.0	-52.56	301.26	-0.25	-52.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)S1	REAL250004974667	0	26	-1.0	-43.59	260.89	-2.20	-45.79
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974668	0	33	-1.0	-46.17	309.86	-2.31	-48.48
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974669	0	32	-1.0	-46.92	296.54	-0.74	-47.66
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)S1	REAL250004974669	1	33	0.0	-46.55	297.67	-0.44	-46.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])S1	REAL250004974670	0	33	0.0	-69.84	301.29	-0.63	-70.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)S1	REAL250004974671	0	34	0.0	-47.08	300.00	0.81	-46.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])S1	REAL250004974672	0	28	0.0	-64.64	268.49	-1.24	-65.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)S1	REAL250004974673	0	34	0.0	-67.88	303.72	-0.26	-68.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)S1	REAL250004974674	0	32	0.0	-77.36	295.52	-0.05	-77.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)S1	REAL250004974675	0	32	0.0	-59.97	290.73	0.65	-59.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)S1	REAL250004974676	0	34	0.0	-58.54	301.69	0.70	-57.84
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974677	0	39	-1.0	-46.34	331.86	1.16	-45.18
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974677	1	40	0.0	-47.09	332.26	1.67	-45.42
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974678	0	39	-1.0	-46.33	331.83	1.14	-45.19
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974678	1	40	0.0	-46.98	331.95	1.69	-45.29
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974679	0	40	0.0	-42.95	333.35	1.82	-41.13
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974680	0	38	0.0	-41.00	318.63	2.45	-38.55
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974681	0	40	0.0	-43.24	333.35	1.82	-41.42
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C12CC(C1)C[NH2+]2	REAL250004974682	0	36	0.0	-47.75	308.92	1.85	-45.90
C=CCCC(N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974683	0	37	-1.0	-49.15	325.48	1.17	-47.98
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974683	1	38	0.0	-46.27	328.57	1.50	-44.77
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974684	0	38	0.0	-57.06	314.56	1.97	-55.09
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974685	0	37	0.0	-68.69	311.42	0.83	-67.86
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004974686	0	35	0.0	-49.49	305.87	0.70	-48.79
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974687	0	37	0.0	-61.60	309.77	0.70	-60.90
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004974688	0	36	0.0	-78.65	313.55	1.20	-77.45
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974689	0	38	0.0	-46.47	320.41	1.66	-44.81
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004974690	0	38	0.0	-60.44	323.62	2.37	-58.07
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974691	0	38	0.0	-58.55	322.53	0.26	-58.29
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004974692	0	38	0.0	-61.24	324.37	1.47	-59.77
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004974693	0	38	0.0	-71.26	323.78	1.38	-69.88
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974694	0	38	0.0	-40.10	314.37	1.43	-38.67
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974695	0	35	0.0	-58.39	302.64	0.82	-57.57
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004974696	0	36	0.0	-45.07	304.31	2.03	-43.04
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974697	0	36	0.0	-45.27	305.51	0.64	-44.63
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004974698	0	36	0.0	-42.88	303.00	2.00	-40.88
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CCC[NH2+]1	REAL250004974699	0	35	0.0	-42.20	299.15	1.63	-40.57
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC[NH2+]CC1	REAL250004974700	0	38	0.0	-65.92	317.34	2.19	-63.73
[NH3+]CCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974701	0	34	0.0	-66.66	297.74	0.18	-66.48
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CCC[NH2+]C1	REAL250004974702	0	38	0.0	-60.34	317.20	2.16	-58.18
CC(N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974703	0	30	-1.0	-45.64	272.50	-0.96	-46.60
CC(C)C(N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974704	0	36	-1.0	-45.90	309.24	0.80	-45.10
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974704	1	37	0.0	-45.85	309.47	0.78	-45.07
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974705	0	39	-1.0	-48.94	328.65	1.36	-47.58
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974705	1	40	0.0	-46.98	331.95	1.69	-45.29
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974706	0	37	0.0	-71.90	319.24	0.97	-70.93
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974707	0	34	-1.0	-50.49	306.42	-4.00	-54.49
CC[C@H](N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974708	0	33	-1.0	-45.91	293.12	-0.14	-46.05
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974708	1	34	0.0	-45.13	294.26	0.17	-44.96
NOCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974709	0	28	-1.0	-50.14	265.03	-0.20	-50.34
C[NH2+]CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974710	0	31	0.0	-43.77	276.43	0.72	-43.05
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974711	0	39	-1.0	-46.39	323.75	1.29	-45.10
NC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCCC1	REAL250004974712	0	37	-1.0	-51.66	314.13	1.06	-50.60
[NH3+]C1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCCC1	REAL250004974712	1	38	0.0	-50.59	318.15	1.25	-49.34
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974713	0	40	0.0	-73.74	340.74	1.75	-71.99
NC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004974714	0	31	-1.0	-49.24	281.75	-0.04	-49.28
C[NH2+]CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974715	0	34	0.0	-56.05	297.99	1.26	-54.79
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004974716	0	36	0.0	-42.99	308.43	2.25	-40.74
CC(N)(C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004974717	0	37	-1.0	-47.82	317.92	1.44	-46.38
CC([NH3+])(C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004974717	1	38	0.0	-48.03	318.82	1.74	-46.29
CC([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974718	0	34	0.0	-43.81	293.40	0.25	-43.56
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974719	0	39	-1.0	-50.70	328.85	1.17	-49.53
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974719	1	40	0.0	-46.69	331.20	1.53	-45.16
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC[NH2+]C1	REAL250004974720	0	35	0.0	-55.38	298.49	1.39	-53.99
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974721	0	35	0.0	-66.51	313.66	-2.75	-69.26
NCC(=O)NCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974721	1	34	-1.0	-46.72	310.36	-3.15	-49.87
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974722	0	38	0.0	-42.14	329.79	3.12	-39.02
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974723	0	38	0.0	-52.55	329.66	2.83	-49.72
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974724	0	37	0.0	-40.29	315.28	2.08	-38.21
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974725	0	40	0.0	-52.66	336.84	2.65	-50.01
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974726	0	35	0.0	-40.21	308.10	2.28	-37.93
C[C@@H](N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974727	0	30	-1.0	-45.63	272.50	-0.96	-46.59
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@H]1CCCC[NH2+]1	REAL250004974728	0	38	0.0	-40.92	317.32	2.44	-38.48
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974729	0	34	0.0	-42.58	293.32	1.22	-41.36
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974730	0	36	-1.0	-49.16	307.28	0.78	-48.38
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974730	1	37	0.0	-45.53	310.37	1.11	-44.42
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1CCC[NH2+]1	REAL250004974731	0	35	0.0	-43.26	299.59	1.55	-41.71
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1CCCC[NH2+]1	REAL250004974732	0	38	0.0	-40.89	317.27	2.44	-38.45
C[C@H](N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974733	0	30	-1.0	-48.58	272.20	-0.91	-49.49
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974734	0	36	-1.0	-46.59	307.98	0.48	-46.11
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974734	1	37	0.0	-45.81	309.06	0.78	-45.03
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974735	0	39	-1.0	-49.23	325.28	1.42	-47.81
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974735	1	40	0.0	-45.56	328.38	1.74	-43.82
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004974736	0	36	0.0	-70.33	311.35	2.22	-68.11
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974737	0	38	0.0	-40.99	318.63	2.45	-38.54
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1C[NH2+]CCO1	REAL250004974738	0	36	0.0	-63.04	309.40	1.00	-62.04
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CNCCO1	REAL250004974738	1	35	-1.0	-51.53	306.22	-0.37	-51.90
CC[NH2+]CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974739	0	34	0.0	-42.20	298.12	1.57	-40.63
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004974740	0	35	0.0	-66.48	302.61	0.60	-65.88
CCCC(N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974741	0	36	-1.0	-46.03	314.62	0.64	-45.39
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974741	1	37	0.0	-45.67	315.76	0.94	-44.73
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CSCN1	REAL250004974742	0	32	-1.0	-47.08	297.84	0.07	-47.01
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CSC[NH2+]1	REAL250004974742	1	33	0.0	-39.69	298.24	1.45	-38.24
COCCC(N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974743	0	37	-1.0	-50.19	324.85	-1.10	-51.29
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974744	0	34	0.0	-42.66	293.32	1.23	-41.43
CCCCC(N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974745	0	39	-1.0	-45.98	336.12	1.42	-44.56
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974745	1	40	0.0	-45.56	337.26	1.72	-43.84
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974746	0	34	0.0	-61.96	293.64	0.07	-61.89
CC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC[NH2+]C1	REAL250004974747	0	38	0.0	-56.71	317.87	1.91	-54.80
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974748	0	34	0.0	-43.83	293.40	0.25	-43.58
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974749	0	34	0.0	-44.11	293.40	0.25	-43.86
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974750	0	40	0.0	-41.44	326.00	1.65	-39.79
NC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCC1	REAL250004974751	0	34	-1.0	-50.57	296.65	0.45	-50.12
[NH3+]C1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCC1	REAL250004974751	1	35	0.0	-49.54	299.98	0.71	-48.83
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1COCCN1	REAL250004974752	0	35	-1.0	-47.90	306.19	-1.29	-49.19
CC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCC[NH2+]1	REAL250004974753	0	38	0.0	-44.92	317.76	2.17	-42.75
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1COCCN1	REAL250004974754	0	35	-1.0	-47.47	305.49	-1.34	-48.81
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974755	0	35	0.0	-62.69	310.05	-0.13	-62.82
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974756	0	40	0.0	-63.06	332.20	1.39	-61.67
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974757	0	37	0.0	-64.96	315.72	0.92	-64.04
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974758	0	37	0.0	-41.80	308.67	0.88	-40.92
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1(F)CC[NH2+]C1	REAL250004974759	0	35	0.0	-56.19	304.61	1.43	-54.76
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974760	0	33	-1.0	-45.92	293.12	-0.14	-46.06
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974760	1	34	0.0	-45.19	294.26	0.17	-45.02
[NH3+]C(CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004974761	0	38	0.0	-42.09	319.16	2.00	-40.09
COCC(N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974762	0	34	-1.0	-47.13	305.58	-1.84	-48.97
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974763	0	40	0.0	-69.45	322.69	1.41	-68.04
CC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C[NH2+]C1	REAL250004974764	0	35	0.0	-55.09	301.00	1.12	-53.97
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974765	0	35	0.0	-62.06	308.67	-0.40	-62.46
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974766	0	33	0.0	-44.17	303.87	2.06	-42.11
C#CCNCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974766	1	32	-1.0	-49.27	300.89	0.68	-48.59
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974767	0	40	0.0	-41.58	337.40	3.01	-38.57
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCC1	REAL250004974768	0	38	0.0	-47.16	315.87	2.44	-44.72
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974769	0	37	0.0	-40.87	315.00	2.06	-38.81
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974770	0	40	0.0	-40.46	336.50	2.83	-37.63
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974771	0	38	0.0	-38.87	326.74	2.78	-36.09
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974772	0	38	0.0	-64.93	318.75	2.22	-62.71
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1C[NH2+]CCO1	REAL250004974773	0	36	0.0	-63.07	309.39	1.00	-62.07
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1CNCCO1	REAL250004974773	1	35	-1.0	-51.53	306.22	-0.37	-51.90
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCC1	REAL250004974774	0	38	0.0	-45.37	318.21	1.36	-44.01
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974775	0	37	-1.0	-45.96	324.74	1.42	-44.54
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974775	1	38	0.0	-44.35	327.37	1.67	-42.68
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@H]1C[NH2+]CCO1	REAL250004974776	0	36	0.0	-63.15	309.40	1.00	-62.15
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@H]1CNCCO1	REAL250004974776	1	35	-1.0	-51.56	306.21	-0.36	-51.92
NC(C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CCC1	REAL250004974777	0	37	-1.0	-46.80	320.48	1.10	-45.70
[NH3+]C(C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CCC1	REAL250004974777	1	38	0.0	-48.63	316.48	1.55	-47.08
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974778	0	37	0.0	-56.92	315.38	1.95	-54.97
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974779	0	37	0.0	-42.22	312.17	1.95	-40.27
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004974780	0	35	0.0	-66.49	302.62	0.60	-65.89
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974781	0	37	0.0	-63.12	309.93	0.70	-62.42
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974782	0	40	0.0	-66.65	340.99	2.85	-63.80
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1CSCN1	REAL250004974783	0	32	-1.0	-43.38	295.78	0.05	-43.33
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@@H]1CSC[NH2+]1	REAL250004974783	1	33	0.0	-39.72	298.30	1.43	-38.29
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974784	0	38	0.0	-44.53	314.25	2.24	-42.29
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974785	0	34	-1.0	-48.91	308.90	-4.02	-52.93
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974786	0	36	0.0	-40.31	305.44	-1.17	-41.48
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974787	0	38	0.0	-41.83	326.30	-0.63	-42.46
NC(C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004974788	0	34	-1.0	-49.98	298.63	0.78	-49.20
[NH3+]C(C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004974788	1	35	0.0	-45.67	304.94	1.05	-44.62
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974789	0	37	0.0	-68.46	314.92	0.70	-67.76
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974790	0	34	0.0	-42.64	293.32	1.23	-41.41
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004974791	0	35	0.0	-48.14	304.05	2.16	-45.98
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974792	0	39	-1.0	-49.15	334.17	1.39	-47.76
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974792	1	40	0.0	-45.62	337.26	1.72	-43.90
CC1(C(N)C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004974793	0	37	-1.0	-46.23	316.01	1.51	-44.72
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004974794	0	38	0.0	-69.47	319.69	1.19	-68.28
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=CC[NH2+]C1	REAL250004974795	0	33	0.0	-65.32	293.45	1.31	-64.01
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1=CCC[NH2+]C1	REAL250004974796	0	36	0.0	-64.24	308.64	2.23	-62.01
C=CCC(N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974797	0	34	-1.0	-45.73	306.44	0.39	-45.34
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974798	0	34	-1.0	-52.02	298.43	-3.15	-55.17
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974799	0	34	-1.0	-52.02	298.43	-3.15	-55.17
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)[C@H]1CCC[NH2+]C1	REAL250004974800	0	38	0.0	-58.32	317.34	2.13	-56.19
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004974801	0	38	0.0	-42.38	323.34	1.79	-40.59
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1)C1CC1	REAL250004974802	0	38	0.0	-42.05	323.33	1.79	-40.26
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974803	0	39	-1.0	-47.62	322.77	1.08	-46.54
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974803	1	40	0.0	-46.78	323.64	1.34	-45.44
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974804	0	38	0.0	-67.55	331.00	-0.42	-67.97
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974805	0	38	0.0	-66.53	326.68	1.38	-65.15
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C1	REAL250004974806	0	38	0.0	-70.24	323.39	1.31	-68.93
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CCC1	REAL250004974807	0	38	0.0	-53.04	318.57	1.13	-51.91
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974808	0	40	0.0	-63.85	334.17	1.73	-62.12
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL250004974809	0	38	0.0	-63.88	324.65	1.63	-62.25
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974810	0	37	0.0	-53.70	319.67	2.11	-51.59
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974811	0	37	-1.0	-48.59	323.59	-0.93	-49.52
NC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC=CC1	REAL250004974812	0	35	-1.0	-48.04	306.77	0.92	-47.12
[NH3+]C1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC=CC1	REAL250004974812	1	36	0.0	-48.99	310.21	1.18	-47.81
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974813	0	34	0.0	-66.79	304.21	0.22	-66.57
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974814	0	38	0.0	-53.26	332.47	2.67	-50.59
C[C@H](ON)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974815	0	31	-1.0	-51.58	285.24	0.50	-51.08
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974816	0	38	0.0	-61.31	320.51	1.14	-60.17
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C=CC3=CC=CC=C3)C[C@@H]12	REAL250004974817	0	36	0.0	-68.20	314.89	1.30	-66.90
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974818	0	31	-1.0	-50.14	285.93	0.49	-49.65
NOCCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974819	0	34	-1.0	-50.18	307.48	0.22	-49.96
COC[C@H](N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974820	0	34	-1.0	-47.13	305.58	-1.84	-48.97
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974821	0	40	0.0	-43.03	328.50	1.56	-41.47
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974822	0	40	0.0	-41.44	326.00	1.65	-39.79
CC(C)(ON)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974823	0	34	-1.0	-52.07	301.40	1.24	-50.83
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974824	0	37	0.0	-42.83	311.85	1.05	-41.78
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974825	0	37	0.0	-43.09	311.85	1.05	-42.04
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974826	0	38	0.0	-55.05	318.82	1.16	-53.89
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974827	0	30	-1.0	-42.68	278.98	-0.82	-43.50
CCOCC(N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974828	0	37	-1.0	-45.31	327.95	-0.93	-46.24
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974829	0	36	-1.0	-49.25	312.67	0.61	-48.64
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974829	1	37	0.0	-45.66	315.76	0.94	-44.72
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974830	0	38	0.0	-46.82	319.10	1.71	-45.11
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250004974831	0	32	0.0	-63.51	286.60	0.14	-63.37
CC1(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)CC([NH3+])C1	REAL250004974832	0	38	0.0	-66.72	321.82	1.12	-65.60
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C=CC3=CC=CC=C3)C[C@H]12	REAL250004974833	0	36	0.0	-76.05	313.62	1.33	-74.72
O=C([N-]S(=O)(=O)C=CC1=CC=CC=C1)C1C=CC[NH2+]C1	REAL250004974834	0	36	0.0	-59.03	308.82	2.02	-57.01
CC1CC(C(=O)[N-]S(=O)(=O)C=CC2=CC=CC=C2)C[NH2+]1	REAL250004974835	0	38	0.0	-54.26	319.49	2.09	-52.17
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=C1	REAL250004974836	0	38	0.0	-41.74	316.44	0.50	-41.24
COC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=C1	REAL250004974837	0	36	0.0	-47.72	306.51	-0.05	-47.77
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974838	0	37	-1.0	-48.97	323.06	-0.73	-49.70
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974838	1	38	0.0	-46.59	326.15	-0.40	-46.99
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=C1	REAL250004974839	0	38	0.0	-56.70	316.92	0.13	-56.57
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=C1	REAL250004974840	0	37	0.0	-68.69	309.00	-1.07	-69.76
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250004974841	0	35	0.0	-49.78	303.45	-1.20	-50.98
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=C1	REAL250004974842	0	37	0.0	-61.69	307.34	-1.21	-62.90
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=C1	REAL250004974843	0	36	0.0	-78.78	311.13	-0.70	-79.48
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=C1	REAL250004974844	0	38	0.0	-46.51	317.99	-0.23	-46.74
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)C=C2)C1	REAL250004974845	0	38	0.0	-60.36	321.20	0.47	-59.89
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=C1	REAL250004974846	0	38	0.0	-61.61	321.94	-0.43	-62.04
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=C1	REAL250004974847	0	38	0.0	-71.47	321.31	-0.52	-71.99
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=C1	REAL250004974848	0	38	0.0	-40.02	311.95	-0.48	-40.50
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250004974849	0	35	0.0	-58.34	300.22	-1.07	-59.41
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=C1	REAL250004974850	0	36	0.0	-45.22	301.92	0.16	-45.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=C1	REAL250004974851	0	36	0.0	-44.87	300.57	-0.00	-44.87
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250004974852	0	35	0.0	-42.49	296.00	-0.30	-42.79
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=C1	REAL250004974853	0	38	0.0	-65.92	314.91	0.28	-65.64
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004974854	0	34	0.0	-66.68	295.32	-1.72	-68.40
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=C1	REAL250004974855	0	38	0.0	-60.28	314.80	0.26	-60.02
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C1	REAL250004974856	0	30	-1.0	-48.47	269.78	-2.81	-51.28
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004974856	1	31	0.0	-46.92	273.38	-2.54	-49.46
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)C=C1	REAL250004974857	0	36	-1.0	-46.45	305.56	-1.42	-47.87
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=C1	REAL250004974857	1	37	0.0	-45.63	307.95	-0.80	-46.43
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250004974858	0	37	0.0	-71.98	316.82	-0.93	-72.91
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974859	0	33	-1.0	-45.86	290.70	-2.03	-47.89
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974859	1	34	0.0	-45.27	291.86	-1.73	-47.00
COC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C1	REAL250004974860	0	28	-1.0	-50.17	262.60	-2.10	-52.27
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974861	0	31	0.0	-43.88	274.01	-1.18	-45.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)C=C1	REAL250004974862	0	37	-1.0	-48.27	311.82	-0.86	-49.13
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=C1	REAL250004974862	1	38	0.0	-50.62	315.72	-0.65	-51.27
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1	REAL250004974863	0	31	-1.0	-47.47	279.72	-1.94	-49.41
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974864	0	34	0.0	-56.11	295.56	-0.64	-56.75
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=C1	REAL250004974865	0	36	0.0	-43.08	306.07	0.35	-42.73
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)C=C1	REAL250004974866	0	37	-1.0	-47.73	315.50	-0.46	-48.19
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=C1	REAL250004974866	1	38	0.0	-48.12	316.39	-0.16	-48.28
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004974867	0	34	0.0	-44.23	290.97	-1.65	-45.88
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250004974868	0	35	0.0	-55.46	296.02	-0.49	-55.95
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=C1	REAL250004974869	0	38	0.0	-42.30	327.37	1.23	-41.07
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=C1	REAL250004974870	0	38	0.0	-52.72	327.23	0.93	-51.79
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=C1	REAL250004974871	0	37	0.0	-40.39	312.86	0.18	-40.21
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250004974872	0	35	0.0	-40.36	305.68	0.38	-39.98
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1	REAL250004974873	0	30	-1.0	-48.52	269.78	-2.81	-51.33
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004974873	1	31	0.0	-46.64	273.02	-2.47	-49.11
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=C1	REAL250004974874	0	38	0.0	-41.25	315.37	0.46	-40.79
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974875	0	34	0.0	-42.77	290.89	-0.68	-43.45
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C=C1	REAL250004974876	0	36	-1.0	-49.96	303.99	-1.42	-51.38
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=C1	REAL250004974876	1	37	0.0	-45.92	307.05	-1.12	-47.04
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250004974877	0	35	0.0	-42.48	296.00	-0.30	-42.78
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=C1	REAL250004974878	0	38	0.0	-41.40	315.38	0.46	-40.94
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1	REAL250004974879	0	30	-1.0	-45.57	270.07	-2.86	-48.43
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004974879	1	31	0.0	-46.68	273.00	-2.48	-49.16
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C=C1	REAL250004974880	0	36	-1.0	-49.02	304.86	-1.12	-50.14
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=C1	REAL250004974880	1	37	0.0	-46.10	306.64	-1.13	-47.23
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=C1	REAL250004974881	0	36	0.0	-70.79	308.81	0.33	-70.46
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=C1	REAL250004974882	0	38	0.0	-40.74	316.44	0.60	-40.14
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974883	0	34	0.0	-42.36	295.69	-0.33	-42.69
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004974884	0	35	0.0	-66.73	300.15	-1.30	-68.03
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974885	0	36	-1.0	-49.23	310.25	-1.29	-50.52
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974885	1	37	0.0	-45.77	313.34	-0.96	-46.73
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974886	0	34	0.0	-42.79	290.89	-0.67	-43.46
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004974887	0	34	0.0	-62.05	291.21	-1.83	-63.88
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=C1	REAL250004974888	0	38	0.0	-56.61	315.47	0.00	-56.61
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004974889	0	34	0.0	-44.22	290.97	-1.65	-45.87
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004974890	0	34	0.0	-44.03	290.98	-1.65	-45.68
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=C1	REAL250004974891	0	34	-1.0	-47.69	295.63	-1.46	-49.15
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250004974891	1	35	0.0	-49.60	297.58	-1.18	-50.78
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=C1	REAL250004974892	0	38	0.0	-44.87	315.32	0.27	-44.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=C1	REAL250004974893	0	35	0.0	-62.63	307.62	-2.03	-64.66
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=C1	REAL250004974894	0	37	0.0	-64.98	313.29	-0.98	-65.96
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1	REAL250004974895	0	37	0.0	-42.11	306.18	-1.03	-43.14
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974896	0	33	-1.0	-45.87	290.70	-2.03	-47.90
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974896	1	34	0.0	-45.27	291.84	-1.73	-47.00
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=C1	REAL250004974897	0	38	0.0	-42.02	316.72	0.10	-41.92
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974898	0	34	-1.0	-47.06	303.16	-3.74	-50.80
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250004974899	0	35	0.0	-50.33	299.16	-0.81	-51.14
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)C=C1	REAL250004974900	0	35	0.0	-62.19	306.22	-2.30	-64.49
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974901	0	33	0.0	-44.21	301.44	0.16	-44.05
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974901	1	32	-1.0	-49.13	298.46	-1.22	-50.35
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)C=C2)CCC1	REAL250004974902	0	38	0.0	-47.20	313.47	0.54	-46.66
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974903	0	37	0.0	-40.98	312.57	0.16	-40.82
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=C1	REAL250004974904	0	38	0.0	-38.99	324.32	0.88	-38.11
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=C1	REAL250004974905	0	38	0.0	-64.95	316.34	0.32	-64.63
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=C1	REAL250004974906	0	38	0.0	-45.80	315.79	-0.54	-46.34
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)C=C1	REAL250004974907	0	37	-1.0	-49.10	320.13	-0.50	-49.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=C1	REAL250004974907	1	38	0.0	-44.36	324.95	-0.23	-44.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)C=C1	REAL250004974908	0	37	-1.0	-46.51	317.18	-0.76	-47.27
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=C1	REAL250004974908	1	38	0.0	-48.44	313.57	-0.29	-48.73
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974909	0	37	0.0	-56.97	312.96	0.05	-56.92
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974910	0	37	0.0	-43.85	307.15	0.02	-43.83
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250004974911	0	35	0.0	-65.20	299.62	-1.33	-66.53
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1	REAL250004974912	0	37	0.0	-63.19	307.50	-1.21	-64.40
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=C1	REAL250004974913	0	38	0.0	-44.48	312.03	0.33	-44.15
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=C1	REAL250004974914	0	34	-1.0	-46.80	301.59	-1.32	-48.12
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250004974914	1	35	0.0	-45.87	302.53	-0.85	-46.72
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=C1	REAL250004974915	0	37	0.0	-68.44	312.50	-1.20	-69.64
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974916	0	34	0.0	-42.76	290.92	-0.68	-43.44
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)C=C2)CC1	REAL250004974917	0	35	0.0	-48.12	301.64	0.26	-47.86
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)C=C1	REAL250004974918	0	37	-1.0	-49.27	311.99	-0.39	-49.66
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=C1	REAL250004974919	0	38	0.0	-69.57	317.27	-0.71	-70.28
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004974920	0	33	0.0	-65.40	291.03	-0.59	-65.99
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=C1	REAL250004974921	0	36	0.0	-64.43	306.23	0.33	-64.10
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974922	0	34	-1.0	-48.92	301.99	-1.53	-50.45
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974922	1	35	0.0	-45.31	305.07	-1.19	-46.50
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=C1	REAL250004974923	0	34	-1.0	-48.16	297.96	-4.98	-53.14
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=C1	REAL250004974924	0	34	-1.0	-48.16	297.96	-4.98	-53.14
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=C1	REAL250004974925	0	38	0.0	-58.35	314.94	0.24	-58.11
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=C1	REAL250004974926	0	38	0.0	-42.24	320.92	-0.11	-42.35
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=C1	REAL250004974927	0	38	0.0	-42.48	320.91	-0.11	-42.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=C1	REAL250004974928	0	38	0.0	-66.63	324.26	-0.50	-67.13
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=C1	REAL250004974929	0	38	0.0	-69.98	320.96	-0.59	-70.57
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=C1	REAL250004974930	0	38	0.0	-53.80	316.17	-0.77	-54.57
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=C1	REAL250004974931	0	38	0.0	-64.04	322.23	-0.27	-64.31
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974932	0	37	0.0	-53.81	317.25	0.21	-53.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)C=C1	REAL250004974933	0	35	-1.0	-47.83	304.38	-0.98	-48.81
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=C1	REAL250004974933	1	36	0.0	-49.08	307.81	-0.72	-49.80
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=C1	REAL250004974934	0	34	0.0	-66.67	301.79	-1.68	-68.35
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974935	0	38	0.0	-53.40	330.04	0.77	-52.63
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=C1	REAL250004974936	0	31	-1.0	-51.52	282.82	-1.40	-52.92
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=C1	REAL250004974937	0	38	0.0	-62.29	318.05	-0.76	-63.05
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=C1	REAL250004974938	0	36	0.0	-68.66	312.43	-0.60	-69.26
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=C1	REAL250004974939	0	31	-1.0	-50.04	283.51	-1.40	-51.44
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCON)C=C1	REAL250004974940	0	34	-1.0	-50.12	305.06	-1.68	-51.80
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974941	0	34	-1.0	-45.02	303.68	-3.80	-48.82
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)C=C1	REAL250004974942	0	34	-1.0	-51.89	298.97	-0.66	-52.55
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974943	0	37	0.0	-43.26	309.43	-0.85	-44.11
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974944	0	37	0.0	-43.06	309.43	-0.85	-43.91
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=C1	REAL250004974945	0	38	0.0	-52.12	316.92	-0.75	-52.87
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=C1	REAL250004974946	0	30	-1.0	-44.62	276.04	-2.72	-47.34
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974947	0	36	-1.0	-45.92	312.20	-1.26	-47.18
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)C=C1	REAL250004974947	1	37	0.0	-45.63	313.34	-0.96	-46.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=C1	REAL250004974948	0	38	0.0	-44.93	313.72	-0.12	-45.05
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004974949	0	32	0.0	-63.67	284.17	-1.76	-65.43
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=C1	REAL250004974950	0	38	0.0	-66.59	319.42	-0.78	-67.37
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=C1	REAL250004974951	0	36	0.0	-76.10	311.19	-0.58	-76.68
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=C1	REAL250004974952	0	36	0.0	-59.05	306.44	0.11	-58.94
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=C1	REAL250004974953	0	38	0.0	-54.64	317.07	0.21	-54.43
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1C	REAL250004974954	0	42	0.0	-66.60	329.35	1.69	-64.91
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C(C)N)=C1C	REAL250004974955	0	38	-1.0	-46.65	304.10	0.55	-46.10
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1C	REAL250004974955	1	39	0.0	-46.05	307.41	0.87	-45.18
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974956	0	41	-1.0	-51.21	323.90	1.45	-49.76
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974956	1	42	0.0	-45.00	326.99	1.78	-43.22
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)CON)=C1C	REAL250004974957	0	36	-1.0	-51.38	296.63	1.31	-50.07
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974958	0	39	0.0	-42.99	308.03	2.23	-40.76
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1C	REAL250004974959	0	39	-1.0	-48.61	314.32	1.53	-47.08
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974960	0	42	0.0	-55.78	329.59	2.77	-53.01
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1C	REAL250004974961	0	42	0.0	-43.52	325.00	1.76	-41.76
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1C	REAL250004974962	0	38	-1.0	-50.83	305.23	0.65	-50.18
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1C	REAL250004974962	1	39	0.0	-46.41	308.15	1.04	-45.37
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974963	0	42	0.0	-42.53	326.05	2.84	-39.69
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1C	REAL250004974964	0	38	-1.0	-46.72	304.10	0.55	-46.17
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1C	REAL250004974964	1	39	0.0	-46.33	308.17	1.03	-45.30
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974965	0	42	0.0	-41.54	329.72	3.08	-38.46
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974966	0	42	0.0	-41.98	324.92	2.74	-39.24
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1C	REAL250004974967	0	42	0.0	-61.60	325.25	1.58	-60.02
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1C	REAL250004974968	0	42	0.0	-43.95	326.13	1.86	-42.09
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1C	REAL250004974969	0	42	0.0	-43.65	325.58	1.82	-41.83
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974970	0	41	-1.0	-50.30	322.77	1.35	-48.95
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974970	1	42	0.0	-45.08	326.99	1.78	-43.30
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C(C)=CC(C)=C1C	REAL250004974971	0	42	0.0	-42.53	326.05	2.85	-39.68
CC1=CC(C)=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1C	REAL250004974972	0	40	0.0	-63.52	318.77	1.71	-61.81
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL250004974973	0	29	-1.0	-52.41	266.48	-0.45	-52.86
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL250004974973	1	30	0.0	-48.20	269.64	-0.13	-48.33
NOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL250004974974	0	27	-1.0	-54.14	259.01	0.31	-53.83
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL250004974975	0	30	0.0	-44.68	270.42	1.23	-43.45
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL250004974976	0	29	-1.0	-52.05	266.24	-0.44	-52.49
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL250004974976	1	30	0.0	-47.74	267.74	-0.11	-47.85
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL250004974977	0	29	-1.0	-51.98	266.17	-0.38	-52.36
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(F)(F)F	REAL250004974977	1	30	0.0	-47.60	269.77	-0.11	-47.71
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974978	0	35	-1.0	-51.50	305.39	0.01	-51.49
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974978	1	36	0.0	-50.43	305.88	0.53	-49.90
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974979	0	35	-1.0	-54.82	303.40	-0.04	-54.86
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974979	1	36	0.0	-49.74	305.54	0.56	-49.18
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974980	0	36	0.0	-45.96	306.92	0.68	-45.28
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974981	0	34	0.0	-44.55	292.45	1.25	-43.30
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974982	0	36	0.0	-46.77	306.92	0.68	-46.09
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)[C@H]2C[C@H]21	REAL250004974983	0	35	0.0	-75.80	303.30	0.77	-75.03
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C12CCC1CC[NH2+]2	REAL250004974984	0	35	0.0	-49.15	296.22	1.65	-47.50
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C(N)=N1	REAL250004974985	0	30	-1.0	-57.99	284.37	0.03	-57.96
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C12CC(C1)C[NH2+]2	REAL250004974986	0	32	0.0	-50.49	282.52	0.72	-49.77
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C12CCC(C[NH2+]1)C2	REAL250004974987	0	35	0.0	-47.93	297.16	1.38	-46.55
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974988	0	33	-1.0	-54.41	299.05	0.03	-54.38
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974988	1	34	0.0	-49.76	302.14	0.36	-49.40
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974989	0	34	0.0	-60.37	288.08	0.87	-59.50
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=CCC[NH2+]CC1	REAL250004974990	0	35	0.0	-76.36	297.10	1.87	-74.49
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974991	0	33	0.0	-72.96	285.00	-0.30	-73.26
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004974992	0	31	0.0	-52.56	279.45	-0.44	-53.00
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974993	0	33	0.0	-65.61	279.70	-0.53	-66.14
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004974994	0	32	0.0	-83.24	287.13	0.07	-83.17
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974995	0	34	0.0	-49.69	294.10	0.54	-49.15
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974996	0	33	-1.0	-52.42	309.05	0.01	-52.41
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974996	1	34	0.0	-54.56	310.18	0.32	-54.24
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004974997	0	34	0.0	-64.92	297.21	1.23	-63.69
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=CO1	REAL250004974998	0	31	0.0	-82.04	292.07	-0.58	-82.62
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=CO1	REAL250004974998	1	30	-1.0	-58.93	288.65	-0.99	-59.92
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004974999	0	30	-1.0	-53.41	279.26	-0.48	-53.89
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975000	0	34	0.0	-74.02	297.50	-0.93	-74.95
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004975001	0	34	0.0	-64.95	298.51	0.33	-64.62
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3F)(C1)C2	REAL250004975002	0	35	0.0	-87.46	308.27	0.78	-86.68
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004975003	0	34	0.0	-75.47	297.38	0.24	-75.23
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975004	0	34	0.0	-43.59	287.97	0.28	-43.31
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975005	0	31	0.0	-62.40	276.22	-0.31	-62.71
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004975006	0	32	0.0	-48.73	278.03	0.91	-47.82
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975007	0	32	0.0	-48.65	279.10	-0.49	-49.14
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)N=CO1	REAL250004975008	0	29	-1.0	-62.07	279.23	-4.50	-66.57
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)N=CO1	REAL250004975008	1	30	0.0	-62.22	282.69	-4.10	-66.32
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004975009	0	32	0.0	-45.48	274.87	1.00	-44.48
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004975010	0	35	0.0	-38.01	288.44	2.28	-35.73
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004975011	0	35	0.0	-63.36	291.00	1.19	-62.17
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@]12C[C@H]1CCC[NH2+]2	REAL250004975012	0	35	0.0	-48.84	297.80	1.84	-47.00
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CCC[NH2+]1	REAL250004975013	0	31	0.0	-45.52	271.97	0.47	-45.05
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CC[NH2+]CC1	REAL250004975014	0	34	0.0	-70.30	290.92	1.05	-69.25
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=C1	REAL250004975015	0	30	-1.0	-60.46	283.10	1.17	-59.29
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C=C1	REAL250004975016	0	30	-1.0	-61.00	282.98	1.19	-59.81
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975017	0	30	0.0	-70.77	271.31	-0.95	-71.72
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CCC[NH2+]C1	REAL250004975018	0	34	0.0	-63.44	290.78	1.03	-62.41
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975019	0	32	-1.0	-55.31	279.58	-0.68	-55.99
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975019	1	33	0.0	-48.35	283.94	-0.04	-48.39
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975020	0	35	-1.0	-54.85	303.38	-0.03	-54.88
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975020	1	36	0.0	-47.97	306.48	0.29	-47.68
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975021	0	33	0.0	-76.33	292.81	-0.16	-76.49
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975022	0	30	-1.0	-54.18	282.48	-5.16	-59.34
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975023	0	29	-1.0	-54.62	264.74	-1.29	-55.91
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975023	1	30	0.0	-48.10	267.85	-0.96	-49.06
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975024	0	30	-1.0	-56.77	278.31	1.53	-55.24
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975025	0	35	-1.0	-51.43	297.33	0.17	-51.26
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCCC1	REAL250004975026	0	33	-1.0	-53.27	287.82	-0.09	-53.36
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCCC1	REAL250004975026	1	34	0.0	-52.60	291.74	0.12	-52.48
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975027	0	36	0.0	-78.47	314.31	0.62	-77.85
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004975028	0	27	-1.0	-52.42	255.73	-1.17	-53.59
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975029	0	30	0.0	-59.78	271.56	0.13	-59.65
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004975030	0	32	0.0	-42.83	281.28	1.17	-41.66
CC(N)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004975031	0	33	-1.0	-52.61	291.51	0.30	-52.31
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004975031	1	34	0.0	-49.72	293.86	0.59	-49.13
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975032	0	30	0.0	-46.74	266.97	-0.89	-47.63
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975033	0	35	-1.0	-52.22	303.82	0.15	-52.07
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975033	1	36	0.0	-49.45	304.50	0.36	-49.09
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CC[NH2+]C1	REAL250004975034	0	31	0.0	-59.38	272.02	0.28	-59.10
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975035	0	31	0.0	-70.67	287.23	-3.88	-74.55
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975035	1	30	-1.0	-51.61	283.93	-4.29	-55.90
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975036	0	34	0.0	-45.11	303.41	1.99	-43.12
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975037	0	34	0.0	-56.28	303.27	1.70	-54.58
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975038	0	33	0.0	-43.30	288.85	0.95	-42.35
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975039	0	36	0.0	-56.35	310.41	1.51	-54.84
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975040	0	31	0.0	-43.30	281.67	1.14	-42.16
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@H]1CCCC[NH2+]1	REAL250004975041	0	34	0.0	-44.34	290.90	1.30	-43.04
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975042	0	30	0.0	-45.73	266.93	0.08	-45.65
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975043	0	32	-1.0	-54.06	280.89	-0.36	-54.42
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975043	1	33	0.0	-49.49	283.03	-0.35	-49.84
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1CCC[NH2+]1	REAL250004975044	0	31	0.0	-46.34	273.20	0.41	-45.93
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1CCCC[NH2+]1	REAL250004975045	0	34	0.0	-44.02	290.90	1.30	-42.72
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975046	0	32	-1.0	-50.89	282.84	-0.32	-51.21
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975046	1	33	0.0	-48.32	283.91	-0.03	-48.35
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975047	0	35	-1.0	-51.11	300.88	0.32	-50.79
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975047	1	36	0.0	-48.50	301.97	0.61	-47.89
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004975048	0	32	0.0	-74.97	284.95	1.08	-73.89
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975049	0	34	0.0	-44.10	292.22	1.31	-42.79
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1C[NH2+]CCO1	REAL250004975050	0	32	0.0	-67.06	282.99	-0.14	-67.20
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CNCCO1	REAL250004975050	1	31	-1.0	-56.93	279.82	-1.50	-58.43
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975051	0	30	0.0	-45.27	271.68	0.43	-44.84
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004975052	0	31	0.0	-70.22	276.16	-0.54	-70.76
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975053	0	32	-1.0	-54.67	286.24	-0.53	-55.20
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975053	1	33	0.0	-48.59	289.33	-0.20	-48.79
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CSCN1	REAL250004975054	0	28	-1.0	-52.74	271.23	-0.90	-53.64
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CSC[NH2+]1	REAL250004975054	1	29	0.0	-43.65	273.97	0.31	-43.34
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975055	0	33	-1.0	-51.82	300.37	-2.21	-54.03
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975055	1	34	0.0	-51.39	301.50	-1.90	-53.29
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975056	0	30	0.0	-45.81	266.89	0.08	-45.73
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975057	0	35	-1.0	-51.12	309.70	0.28	-50.84
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975057	1	36	0.0	-48.44	310.83	0.58	-47.86
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975058	0	30	0.0	-65.81	267.21	-1.06	-66.87
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC[NH2+]C1	REAL250004975059	0	34	0.0	-60.66	291.46	0.77	-59.89
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975060	0	30	0.0	-46.75	266.97	-0.89	-47.64
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975061	0	30	0.0	-47.51	266.97	-0.89	-48.40
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975062	0	36	0.0	-46.64	302.07	0.43	-46.21
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C=N1	REAL250004975063	0	29	-1.0	-57.42	278.01	0.26	-57.16
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCC1	REAL250004975064	0	30	-1.0	-52.65	271.63	-0.70	-53.35
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCC1	REAL250004975064	1	31	0.0	-51.62	273.57	-0.42	-52.04
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1COCCN1	REAL250004975065	0	31	-1.0	-52.47	279.08	-2.47	-54.94
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCC[NH2+]1	REAL250004975066	0	34	0.0	-47.95	291.34	1.03	-46.92
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1COCCN1	REAL250004975067	0	31	-1.0	-52.69	279.06	-2.47	-55.16
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975068	0	31	0.0	-67.01	283.62	-1.27	-68.28
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975069	0	36	0.0	-66.66	305.68	0.22	-66.44
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975070	0	33	0.0	-68.64	289.29	-0.22	-68.86
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975071	0	33	0.0	-45.69	282.17	-0.27	-45.96
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)O1	REAL250004975072	0	31	0.0	-84.74	291.78	-0.57	-85.31
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)O1	REAL250004975072	1	30	-1.0	-58.35	288.32	-0.98	-59.33
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C12CCC(CC1)[NH2+]2	REAL250004975073	0	35	0.0	-48.43	297.55	1.23	-47.20
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1(F)CC[NH2+]C1	REAL250004975074	0	31	0.0	-60.28	278.15	0.30	-59.98
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975075	0	29	-1.0	-54.44	264.79	-1.30	-55.74
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975075	1	30	0.0	-48.58	267.87	-0.96	-49.54
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004975076	0	34	0.0	-45.60	292.72	0.86	-44.74
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975077	0	30	-1.0	-50.28	279.67	-3.04	-53.32
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1C[NH2+]CC12CC2	REAL250004975078	0	35	0.0	-64.26	302.87	1.41	-62.85
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975079	0	29	-1.0	-49.08	279.05	-1.01	-50.09
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975080	0	36	0.0	-73.70	296.26	0.27	-73.43
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CC12CC[NH2+]C2	REAL250004975081	0	35	0.0	-70.95	302.02	1.72	-69.23
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C[NH2+]C1	REAL250004975082	0	31	0.0	-58.97	274.57	-0.01	-58.98
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975083	0	31	0.0	-65.93	282.16	-1.54	-67.47
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975084	0	29	0.0	-46.81	277.43	0.93	-45.88
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975084	1	28	-1.0	-54.10	274.46	-0.45	-54.55
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975085	0	30	-1.0	-52.84	283.28	0.12	-52.72
CN1N=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C=C1N	REAL250004975086	0	30	-1.0	-64.90	286.50	-0.40	-65.30
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975087	0	36	0.0	-44.48	310.97	1.87	-42.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCC1	REAL250004975088	0	34	0.0	-49.54	289.46	1.30	-48.24
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975089	0	33	0.0	-44.11	288.57	0.92	-43.19
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975090	0	36	0.0	-43.70	310.07	1.68	-42.02
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975091	0	34	0.0	-42.07	300.31	1.64	-40.43
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975092	0	34	0.0	-69.25	292.35	1.08	-68.17
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1C[NH2+]CCO1	REAL250004975093	0	32	0.0	-67.06	282.97	-0.14	-67.20
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1CNCCO1	REAL250004975093	1	31	-1.0	-56.90	279.82	-1.50	-58.40
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=N1	REAL250004975094	0	29	-1.0	-62.71	279.03	0.15	-62.56
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCC1	REAL250004975095	0	34	0.0	-48.24	291.80	0.23	-48.01
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975096	0	33	-1.0	-54.49	297.80	0.21	-54.28
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975096	1	34	0.0	-47.79	300.94	0.54	-47.25
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C=N1	REAL250004975097	0	28	-1.0	-60.66	273.72	-1.70	-62.36
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@H]1C[NH2+]CCO1	REAL250004975098	0	32	0.0	-66.20	282.97	-0.14	-66.34
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@H]1CNCCO1	REAL250004975098	1	31	-1.0	-56.86	279.82	-1.50	-58.36
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CCC1	REAL250004975099	0	33	-1.0	-54.87	292.68	0.03	-54.84
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CCC1	REAL250004975099	1	34	0.0	-50.08	295.72	0.37	-49.71
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975100	0	33	0.0	-60.86	288.95	0.81	-60.05
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975101	0	33	0.0	-44.66	284.13	0.89	-43.77
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004975102	0	31	0.0	-69.78	275.58	-0.57	-70.35
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975103	0	33	0.0	-67.01	283.50	-0.44	-67.45
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)N=C1	REAL250004975104	0	29	-1.0	-64.40	278.88	-0.70	-65.10
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975105	0	36	0.0	-71.24	314.55	1.71	-69.53
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1CSCN1	REAL250004975106	0	28	-1.0	-48.50	269.37	-1.09	-49.59
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1CSC[NH2+]1	REAL250004975106	1	29	0.0	-44.37	273.79	0.31	-44.06
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975107	0	34	0.0	-48.01	287.82	1.10	-46.91
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975108	0	30	-1.0	-55.91	280.02	-5.14	-61.05
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975109	0	32	0.0	-43.69	279.04	-2.30	-45.99
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975110	0	34	0.0	-45.31	299.87	-1.76	-47.07
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1C2CCC[NH2+]C21	REAL250004975111	0	35	0.0	-63.01	299.65	1.79	-61.22
NC(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004975112	0	30	-1.0	-51.68	273.84	-0.33	-52.01
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004975112	1	31	0.0	-49.13	278.52	-0.07	-49.20
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975113	0	33	0.0	-72.74	288.49	-0.44	-73.18
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975114	0	30	0.0	-45.82	266.91	0.09	-45.73
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004975115	0	31	0.0	-50.89	277.64	1.02	-49.87
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975116	0	35	-1.0	-54.41	307.74	0.25	-54.16
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975116	1	36	0.0	-49.04	310.87	0.58	-48.46
NC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=CC=N1	REAL250004975117	0	29	-1.0	-55.68	278.34	0.27	-55.41
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004975118	0	33	-1.0	-51.24	289.58	0.39	-50.85
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004975119	0	34	0.0	-73.68	293.29	0.07	-73.61
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=CC[NH2+]C1	REAL250004975120	0	29	0.0	-69.14	267.04	0.15	-68.99
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=CCC[NH2+]C1	REAL250004975121	0	32	0.0	-67.96	282.26	1.09	-66.87
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975122	0	30	-1.0	-54.16	279.01	-0.78	-54.94
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975122	1	31	0.0	-45.82	282.14	-0.44	-46.26
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975123	0	30	-1.0	-53.23	273.96	-4.22	-57.45
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975124	0	30	-1.0	-53.23	273.96	-4.22	-57.45
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@H]1CCC[NH2+]C1	REAL250004975125	0	34	0.0	-64.18	290.79	1.03	-63.15
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C=CO1	REAL250004975126	0	31	0.0	-57.86	288.16	-0.64	-58.50
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C=CO1	REAL250004975126	1	30	-1.0	-55.63	284.70	-1.04	-56.67
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975127	0	31	0.0	-79.18	294.35	-0.37	-79.55
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004975128	0	34	0.0	-45.58	292.73	0.86	-44.72
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C1CC1	REAL250004975129	0	34	0.0	-45.03	296.90	0.65	-44.38
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)OC=C1	REAL250004975130	0	31	0.0	-55.39	286.53	-0.69	-56.08
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975131	0	35	-1.0	-56.20	294.91	-0.17	-56.37
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975131	1	36	0.0	-48.94	297.22	0.20	-48.74
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975132	0	34	0.0	-71.83	304.57	-1.56	-73.39
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1[NH2+]CCC12CC2	REAL250004975133	0	35	0.0	-47.11	300.80	1.88	-45.23
NC1=CN(CC(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)N=C1	REAL250004975134	0	30	-1.0	-59.87	286.24	-0.81	-60.68
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975135	0	34	0.0	-70.57	300.25	0.25	-70.32
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004975136	0	34	0.0	-75.08	296.98	0.17	-74.91
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CCC1	REAL250004975137	0	34	0.0	-54.69	292.16	-0.01	-54.70
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975138	0	36	0.0	-67.47	307.74	0.59	-66.88
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC1	REAL250004975139	0	34	0.0	-67.64	298.22	0.49	-67.15
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975140	0	33	0.0	-57.37	293.24	0.98	-56.39
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975141	0	33	-1.0	-53.72	297.19	-2.07	-55.79
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC=CC1	REAL250004975142	0	31	-1.0	-52.82	280.34	-0.21	-53.03
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC=CC1	REAL250004975142	1	32	0.0	-50.89	283.77	0.05	-50.84
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975143	0	30	0.0	-70.33	277.79	-0.91	-71.24
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=N1	REAL250004975144	0	30	-1.0	-64.36	284.30	-0.98	-65.34
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975145	0	34	0.0	-56.98	306.04	1.54	-55.44
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975146	0	27	-1.0	-56.98	258.83	-0.63	-57.61
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=NO1	REAL250004975147	0	29	-1.0	-59.54	282.81	-1.75	-61.29
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=NO1	REAL250004975147	1	30	0.0	-88.56	286.28	-1.34	-89.90
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975148	0	34	0.0	-60.67	291.04	0.25	-60.42
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3F)C[C@@H]12	REAL250004975149	0	32	0.0	-71.78	288.48	0.16	-71.62
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975150	0	27	-1.0	-55.47	259.53	-0.65	-56.12
NOCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975151	0	30	-1.0	-55.28	281.05	-0.91	-56.19
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=C1	REAL250004975152	0	31	0.0	-73.43	290.50	-2.46	-75.89
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=NN1	REAL250004975152	1	31	0.0	-90.87	290.43	-2.45	-93.32
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)=C1	REAL250004975152	1	30	-1.0	-52.63	287.04	-2.86	-55.49
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975153	0	30	-1.0	-50.27	279.69	-3.04	-53.31
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975154	0	36	0.0	-45.22	299.16	0.54	-44.68
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975155	0	36	0.0	-45.67	302.07	0.42	-45.25
CC12CC(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3F)(C1)[NH2+]C2	REAL250004975156	0	35	0.0	-49.79	304.28	1.22	-48.57
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975157	0	30	-1.0	-57.00	274.96	0.10	-56.90
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F)C[NH2+]C2	REAL250004975158	0	35	0.0	-69.90	301.44	1.57	-68.33
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975159	0	33	0.0	-45.78	285.42	-0.09	-45.87
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975160	0	33	0.0	-46.68	285.42	-0.09	-46.77
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975161	0	34	0.0	-54.91	292.88	0.03	-54.88
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975162	0	26	-1.0	-49.73	252.04	-1.96	-51.69
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975163	0	33	-1.0	-52.46	301.01	-2.01	-54.47
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975164	0	32	-1.0	-54.49	286.29	-0.53	-55.02
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975164	1	33	0.0	-49.11	289.33	-0.20	-49.31
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975165	0	33	0.0	-74.22	293.66	-0.41	-74.63
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975166	0	34	0.0	-47.64	292.29	0.37	-47.27
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250004975167	0	28	0.0	-67.40	260.19	-0.99	-68.39
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004975168	0	35	0.0	-62.65	298.83	0.38	-62.27
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004975169	0	35	0.0	-76.28	297.97	1.41	-74.87
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1=CC[NH2+]CCC1	REAL250004975170	0	35	0.0	-73.80	297.03	1.73	-72.07
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC([NH3+])C1	REAL250004975171	0	34	0.0	-71.33	295.38	-0.01	-71.34
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C1	REAL250004975172	0	35	0.0	-75.43	307.26	0.89	-74.54
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)CC=CC1	REAL250004975173	0	35	0.0	-52.42	298.19	1.37	-51.05
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1CC[NH2+]C12CC2	REAL250004975174	0	35	0.0	-60.08	302.76	1.45	-58.63
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CC=CC=C3F)C[C@H]12	REAL250004975175	0	32	0.0	-80.83	287.18	0.19	-80.64
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)C1C=CC[NH2+]C1	REAL250004975176	0	32	0.0	-62.97	282.41	0.89	-62.08
O=C([N-]S(=O)(=O)C1=CC=CC=C1F)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004975177	0	35	0.0	-44.96	294.90	1.53	-43.43
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2F)C[NH2+]1	REAL250004975178	0	34	0.0	-61.33	293.34	0.95	-60.38
CC(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL250004975179	0	26	-1.0	-50.73	264.22	-0.84	-51.57
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL250004975179	1	27	0.0	-46.94	267.53	-0.52	-47.46
NOCC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL250004975180	0	24	-1.0	-52.22	256.75	-0.09	-52.31
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL250004975181	0	27	0.0	-44.13	268.15	0.83	-43.30
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL250004975182	0	26	-1.0	-47.43	264.19	-0.84	-48.27
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL250004975182	1	27	0.0	-46.68	267.12	-0.45	-47.13
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL250004975183	0	26	-1.0	-50.68	264.20	-0.84	-51.52
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)C=CC=C1Cl	REAL250004975183	1	27	0.0	-46.70	267.13	-0.44	-47.14
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975184	0	40	0.0	-70.89	325.03	1.55	-69.34
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)CC1	REAL250004975185	0	38	0.0	-51.35	319.49	1.41	-49.94
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975186	0	40	0.0	-43.92	320.04	1.58	-42.34
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975187	0	38	0.0	-60.31	316.27	1.54	-58.77
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1CCC[NH2+]1	REAL250004975188	0	38	0.0	-43.82	312.05	2.31	-41.51
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975189	0	37	0.0	-68.81	311.35	0.89	-67.92
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975190	0	33	-1.0	-51.41	285.82	-0.18	-51.59
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975190	1	34	0.0	-47.95	289.06	0.14	-47.81
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975191	0	39	-1.0	-52.03	320.89	1.49	-50.54
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975191	1	40	0.0	-46.88	323.98	1.82	-45.06
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975192	0	40	0.0	-74.22	332.85	1.68	-72.54
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975193	0	36	-1.0	-52.08	304.78	0.55	-51.53
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975193	1	37	0.0	-46.68	307.88	0.88	-45.80
NOCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975194	0	31	-1.0	-52.84	278.64	0.51	-52.33
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975195	0	34	0.0	-45.16	290.08	1.43	-43.73
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)CC1	REAL250004975196	0	34	-1.0	-50.22	295.75	0.67	-49.55
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975197	0	37	0.0	-57.89	311.60	1.98	-55.91
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975198	0	37	0.0	-45.46	307.00	0.96	-44.50
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1CC[NH2+]C1	REAL250004975199	0	38	0.0	-60.25	313.07	2.09	-58.16
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975200	0	40	0.0	-41.68	328.89	2.80	-38.88
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975201	0	38	0.0	-41.60	321.75	2.99	-38.61
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975202	0	33	-1.0	-51.65	286.11	-0.25	-51.90
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975202	1	34	0.0	-47.97	289.03	0.14	-47.83
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975203	0	37	0.0	-44.08	306.92	1.94	-42.14
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975204	0	39	-1.0	-52.97	320.06	1.19	-51.78
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975204	1	40	0.0	-46.98	323.97	1.82	-45.16
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)[C@@H]1CCC[NH2+]1	REAL250004975205	0	38	0.0	-44.79	313.21	2.26	-42.53
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975206	0	33	-1.0	-51.32	285.82	-0.19	-51.51
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975206	1	34	0.0	-48.05	289.04	0.14	-47.91
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975207	0	39	-1.0	-48.66	322.87	1.52	-47.14
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975207	1	40	0.0	-47.46	322.68	1.49	-45.97
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975208	0	37	0.0	-43.68	311.72	2.28	-41.40
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)C1	REAL250004975209	0	38	0.0	-68.64	316.20	1.31	-67.33
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975210	0	39	-1.0	-48.87	328.23	1.35	-47.52
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975210	1	40	0.0	-47.09	329.36	1.65	-45.44
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975211	0	37	0.0	-44.14	306.93	1.93	-42.21
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975212	0	37	0.0	-63.84	307.25	0.79	-63.05
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975213	0	37	0.0	-45.44	307.04	0.96	-44.48
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975214	0	37	0.0	-45.64	307.01	0.96	-44.68
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)CCC1	REAL250004975215	0	37	-1.0	-50.48	311.68	1.15	-49.33
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)CCC1	REAL250004975215	1	38	0.0	-50.51	313.55	1.46	-49.05
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975216	0	38	0.0	-64.67	323.69	0.58	-64.09
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975217	0	40	0.0	-67.01	329.36	1.63	-65.38
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975218	0	40	0.0	-43.28	322.28	1.59	-41.69
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975219	0	36	-1.0	-48.68	306.77	0.58	-48.10
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975219	1	37	0.0	-46.63	307.87	0.88	-45.75
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975220	0	37	-1.0	-47.80	319.70	-1.19	-48.99
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)C[NH2+]C1	REAL250004975221	0	38	0.0	-56.94	314.61	1.83	-55.11
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975222	0	38	0.0	-63.70	322.29	0.31	-63.39
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975223	0	36	0.0	-45.56	317.47	2.78	-42.78
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975223	1	35	-1.0	-52.00	314.49	1.40	-50.60
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975224	0	40	0.0	-42.34	328.61	2.77	-39.57
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975225	0	40	0.0	-58.80	328.99	2.66	-56.14
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975226	0	40	0.0	-43.12	324.16	2.74	-40.38
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)C1	REAL250004975227	0	38	0.0	-67.33	315.60	1.28	-66.05
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975228	0	40	0.0	-65.07	323.54	1.41	-63.66
NC(C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1CC1	REAL250004975229	0	37	-1.0	-49.71	317.65	1.29	-48.42
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1CC1	REAL250004975229	1	38	0.0	-49.97	315.45	1.60	-48.37
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975230	0	40	0.0	-70.60	328.52	1.41	-69.19
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975231	0	37	0.0	-44.13	306.94	1.94	-42.19
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCC3=C2)CC1	REAL250004975232	0	38	0.0	-49.59	319.83	2.42	-47.17
O=C([N-]S(=O)(=O)C1=CC=C2CCCC2=C1)C1=CC[NH2+]C1	REAL250004975233	0	36	0.0	-67.17	307.10	2.02	-65.15
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975234	0	37	-1.0	-51.73	319.04	1.07	-50.66
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975234	1	38	0.0	-44.24	322.18	1.40	-42.84
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975235	0	37	-1.0	-52.94	315.83	-2.57	-55.51
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975236	0	37	-1.0	-52.94	315.83	-2.57	-55.51
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975237	0	40	0.0	-55.54	333.28	2.83	-52.71
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975238	0	34	-1.0	-54.31	298.86	1.22	-53.09
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975239	0	34	-1.0	-54.28	298.88	1.21	-53.07
NOCCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975240	0	37	-1.0	-52.97	321.09	0.93	-52.04
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975241	0	37	-1.0	-47.73	319.72	-1.20	-48.93
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975242	0	37	-1.0	-54.75	315.04	1.95	-52.80
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975243	0	40	0.0	-44.52	325.46	1.76	-42.76
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975244	0	40	0.0	-44.64	325.49	1.76	-42.88
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975245	0	33	-1.0	-47.11	292.06	-0.11	-47.22
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975246	0	39	-1.0	-52.10	326.32	1.32	-50.78
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975246	1	40	0.0	-47.02	329.38	1.65	-45.37
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2CCCC2=C1	REAL250004975247	0	35	0.0	-65.49	300.21	0.85	-64.64
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975248	0	40	0.0	-68.57	328.55	1.48	-67.09
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975249	0	36	-1.0	-51.53	303.31	0.33	-51.20
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975249	1	37	0.0	-47.97	306.61	0.66	-47.31
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975250	0	39	-1.0	-51.97	322.00	1.14	-50.83
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975250	1	40	0.0	-46.45	325.09	1.47	-44.98
NOCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975251	0	34	-1.0	-52.71	295.83	1.09	-51.62
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975252	0	37	0.0	-44.98	307.24	2.01	-42.97
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C3CCCCC3=C2)CC1	REAL250004975253	0	37	-1.0	-51.89	312.56	1.26	-50.63
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975254	0	40	0.0	-57.66	328.79	2.56	-55.10
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975255	0	40	0.0	-45.38	324.20	1.54	-43.84
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975256	0	36	-1.0	-51.17	303.03	0.39	-50.78
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975256	1	37	0.0	-47.97	306.61	0.66	-47.31
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975257	0	40	0.0	-43.91	324.12	2.52	-41.39
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975258	0	36	-1.0	-48.22	303.32	0.33	-47.89
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975258	1	37	0.0	-48.03	306.61	0.66	-47.37
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975259	0	40	0.0	-43.43	328.92	2.86	-40.57
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975260	0	40	0.0	-43.89	324.13	2.52	-41.37
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975261	0	40	0.0	-63.70	324.44	1.37	-62.33
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975262	0	40	0.0	-45.41	324.23	1.54	-43.87
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975263	0	40	0.0	-45.31	324.20	1.54	-43.77
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975264	0	39	-1.0	-48.54	323.93	1.16	-47.38
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975264	1	40	0.0	-46.36	325.06	1.47	-44.89
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975265	0	40	0.0	-43.91	324.14	2.52	-41.39
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975266	0	37	-1.0	-52.67	316.76	1.78	-50.89
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975267	0	37	-1.0	-54.20	316.07	1.80	-52.40
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2CCCCC2=C1	REAL250004975268	0	38	0.0	-65.35	317.40	1.44	-63.91
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975269	0	33	0.0	-63.19	292.22	-0.24	-63.43
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)CC1	REAL250004975270	0	31	0.0	-45.72	286.66	-0.38	-46.10
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975271	0	33	0.0	-39.41	287.82	-0.23	-39.64
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975272	0	31	0.0	-53.31	283.42	-0.25	-53.56
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1CCC[NH2+]1	REAL250004975273	0	31	0.0	-38.34	279.22	0.52	-37.82
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975274	0	30	0.0	-61.45	278.53	-0.90	-62.35
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975275	0	26	-1.0	-42.12	253.00	-1.98	-44.10
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975275	1	27	0.0	-42.92	256.22	-1.65	-44.57
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975276	0	32	-1.0	-42.21	288.08	-0.30	-42.51
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975276	1	33	0.0	-41.70	290.26	-0.29	-41.99
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975277	0	33	0.0	-66.28	300.03	-0.10	-66.38
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975278	0	29	-1.0	-39.46	273.94	-1.21	-40.67
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975278	1	30	0.0	-41.77	275.05	-0.91	-42.68
NOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975279	0	24	-1.0	-43.60	245.83	-1.28	-44.88
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975280	0	27	0.0	-40.23	257.23	-0.36	-40.59
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)CC1	REAL250004975281	0	27	-1.0	-42.35	262.54	-1.12	-43.47
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975282	0	30	0.0	-51.48	278.79	0.19	-51.29
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975283	0	30	0.0	-40.47	274.19	-0.83	-41.30
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1CC[NH2+]C1	REAL250004975284	0	31	0.0	-53.57	280.25	0.30	-53.27
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975285	0	33	0.0	-36.64	296.08	1.01	-35.63
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975286	0	31	0.0	-36.60	288.89	1.20	-35.40
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975287	0	26	-1.0	-39.24	253.29	-2.04	-41.28
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975287	1	27	0.0	-42.84	256.60	-1.72	-44.56
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975288	0	30	0.0	-38.85	274.11	0.15	-38.70
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975289	0	32	-1.0	-39.83	289.16	-0.59	-40.42
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975289	1	33	0.0	-41.73	290.26	-0.29	-42.02
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)[C@@H]1CCC[NH2+]1	REAL250004975290	0	31	0.0	-39.12	280.40	0.46	-38.66
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975291	0	26	-1.0	-39.18	253.28	-2.04	-41.22
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975291	1	27	0.0	-43.32	256.60	-1.72	-45.04
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975292	0	32	-1.0	-43.00	286.81	-0.62	-43.62
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975292	1	33	0.0	-42.43	289.86	-0.30	-42.73
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975293	0	30	0.0	-38.59	278.90	0.49	-38.10
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)C1	REAL250004975294	0	31	0.0	-60.81	283.40	-0.48	-61.29
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975295	0	32	-1.0	-42.52	293.47	-0.47	-42.99
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975295	1	33	0.0	-42.31	296.56	-0.14	-42.45
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975296	0	30	0.0	-38.85	274.11	0.14	-38.71
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975297	0	30	0.0	-57.31	274.42	-1.00	-58.31
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975298	0	30	0.0	-39.73	274.20	-0.83	-40.56
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975299	0	30	0.0	-39.72	274.19	-0.83	-40.55
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)CCC1	REAL250004975300	0	30	-1.0	-40.97	278.84	-0.64	-41.61
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)CCC1	REAL250004975300	1	31	0.0	-45.42	280.78	-0.36	-45.78
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975301	0	31	0.0	-57.45	290.85	-1.21	-58.66
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975302	0	33	0.0	-60.42	296.52	-0.16	-60.58
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975303	0	33	0.0	-37.74	289.40	-0.21	-37.95
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975304	0	29	-1.0	-39.44	273.92	-1.21	-40.65
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975304	1	30	0.0	-41.28	275.05	-0.91	-42.19
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975305	0	30	-1.0	-38.66	286.90	-2.98	-41.64
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)C[NH2+]C1	REAL250004975306	0	31	0.0	-51.04	281.80	0.04	-51.00
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975307	0	31	0.0	-57.26	289.46	-1.48	-58.74
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975308	0	29	0.0	-40.50	284.65	0.99	-39.51
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975308	1	28	-1.0	-42.53	281.68	-0.39	-42.92
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975309	0	33	0.0	-37.10	295.80	0.99	-36.11
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975310	0	33	0.0	-52.09	296.19	0.87	-51.22
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975311	0	33	0.0	-38.60	292.97	0.88	-37.72
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)C1	REAL250004975312	0	31	0.0	-60.68	282.77	-0.51	-61.19
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975313	0	33	0.0	-58.16	290.72	-0.38	-58.54
NC(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1CC1	REAL250004975314	0	30	-1.0	-43.07	279.44	-0.29	-43.36
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1CC1	REAL250004975314	1	31	0.0	-44.81	282.94	-0.17	-44.98
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975315	0	33	0.0	-62.94	295.72	-0.38	-63.32
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975316	0	30	0.0	-38.77	274.10	0.15	-38.62
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(F)C(F)=C2)CC1	REAL250004975317	0	31	0.0	-44.58	287.01	0.63	-43.95
O=C([N-]S(=O)(=O)C1=CC=C(F)C(F)=C1)C1=CC[NH2+]C1	REAL250004975318	0	29	0.0	-60.54	274.24	0.23	-60.31
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975319	0	30	-1.0	-41.95	286.23	-0.72	-42.67
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975319	1	31	0.0	-41.32	288.29	-0.37	-41.69
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975320	0	30	-1.0	-43.34	283.01	-4.36	-47.70
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975321	0	30	-1.0	-43.34	283.01	-4.36	-47.70
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975322	0	33	0.0	-49.33	300.47	1.04	-48.29
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975323	0	30	0.0	-62.48	285.01	-0.86	-63.34
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975324	0	27	-1.0	-43.83	266.73	-0.59	-44.42
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975325	0	27	-1.0	-45.22	266.03	-0.57	-45.79
NOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975326	0	30	-1.0	-43.73	288.27	-0.86	-44.59
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975327	0	30	-1.0	-40.40	286.37	-2.91	-43.31
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975328	0	30	-1.0	-45.27	282.19	0.16	-45.11
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975329	0	33	0.0	-39.61	292.64	-0.03	-39.64
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975330	0	33	0.0	-38.81	292.64	-0.03	-38.84
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975331	0	26	-1.0	-38.29	259.24	-1.90	-40.19
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975332	0	32	-1.0	-39.40	295.41	-0.44	-39.84
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975332	1	33	0.0	-41.71	296.55	-0.14	-41.85
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(F)C(F)=C1	REAL250004975333	0	28	0.0	-58.63	267.39	-0.94	-59.57
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004975334	0	38	0.0	-49.20	313.65	-0.28	-49.48
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004975335	0	39	0.0	-69.77	317.13	-1.27	-71.04
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004975336	0	37	0.0	-50.70	310.66	-1.45	-52.15
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004975337	0	39	0.0	-62.70	311.84	-1.50	-64.20
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004975338	0	38	0.0	-79.48	319.27	-0.89	-80.37
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004975339	0	37	0.0	-59.67	307.42	-1.32	-60.99
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004975340	0	38	0.0	-45.84	309.92	-0.06	-45.90
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004975341	0	38	0.0	-43.60	308.63	-0.09	-43.69
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004975342	0	37	0.0	-43.84	304.12	-0.50	-44.34
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004975343	0	36	0.0	-67.84	303.45	-1.92	-69.76
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250004975344	0	32	-1.0	-46.11	278.20	-3.07	-49.18
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004975344	1	33	0.0	-48.00	281.13	-2.68	-50.68
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004975345	0	38	-1.0	-46.13	314.95	-1.30	-47.43
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004975345	1	39	0.0	-47.23	316.08	-1.00	-48.23
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004975346	0	39	0.0	-72.95	324.95	-1.13	-74.08
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975347	0	35	-1.0	-49.79	295.96	-2.31	-52.10
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975347	1	36	0.0	-46.57	299.07	-1.98	-48.55
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CON	REAL250004975348	0	30	-1.0	-50.72	270.73	-2.31	-53.03
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975349	0	33	0.0	-45.23	282.14	-1.39	-46.62
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004975350	0	33	-1.0	-49.46	287.46	-2.14	-51.60
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975351	0	36	0.0	-57.36	303.69	-0.84	-58.20
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004975352	0	38	0.0	-41.17	312.50	0.15	-41.02
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004975353	0	36	0.0	-45.16	299.10	-1.86	-47.02
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004975354	0	37	0.0	-59.68	304.25	-0.77	-60.45
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004975355	0	39	0.0	-41.86	320.99	-0.02	-41.88
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004975356	0	37	0.0	-41.85	312.89	0.13	-41.72
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004975357	0	32	-1.0	-46.23	277.29	-3.11	-49.34
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004975357	1	33	0.0	-48.56	280.60	-2.79	-51.35
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975358	0	36	0.0	-44.14	298.10	-0.93	-45.07
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004975359	0	38	-1.0	-50.31	311.21	-1.69	-52.00
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004975359	1	39	0.0	-47.65	314.26	-1.36	-49.01
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004975360	0	37	0.0	-44.47	305.31	-0.56	-45.03
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004975361	0	32	-1.0	-49.13	277.02	-3.04	-52.17
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004975361	1	33	0.0	-48.06	280.21	-2.72	-50.78
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004975362	0	38	-1.0	-50.47	310.80	-1.69	-52.16
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004975362	1	39	0.0	-47.06	313.85	-1.37	-48.43
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004975363	0	38	0.0	-71.40	316.74	0.10	-71.30
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975364	0	36	0.0	-43.72	303.82	-0.54	-44.26
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004975365	0	37	0.0	-67.17	308.28	-1.51	-68.68
CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975366	0	38	-1.0	-49.59	318.38	-1.50	-51.09
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975366	1	39	0.0	-47.54	321.46	-1.17	-48.71
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975367	0	36	0.0	-44.09	299.02	-0.89	-44.98
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004975368	0	36	0.0	-63.00	299.35	-2.03	-65.03
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004975369	0	36	0.0	-45.28	298.19	-1.90	-47.18
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004975370	0	36	0.0	-45.17	299.10	-1.86	-47.03
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004975371	0	36	-1.0	-50.47	301.36	-1.67	-52.14
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004975371	1	37	0.0	-50.83	304.74	-1.40	-52.23
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004975372	0	37	0.0	-63.72	315.75	-2.24	-65.96
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004975373	0	39	0.0	-65.78	321.42	-1.19	-66.97
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004975374	0	39	0.0	-43.21	314.31	-1.24	-44.45
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975375	0	35	-1.0	-49.58	295.96	-2.31	-51.89
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975375	1	36	0.0	-47.02	299.05	-1.98	-49.00
COCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975376	0	36	-1.0	-45.65	311.80	-4.01	-49.66
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004975377	0	37	0.0	-50.89	306.50	-1.06	-51.95
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975378	0	37	0.0	-63.84	313.46	-2.55	-66.39
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975379	0	35	0.0	-45.72	309.57	-0.04	-45.76
C#CCNCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975379	1	34	-1.0	-49.70	306.59	-1.42	-51.12
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975380	0	39	0.0	-42.37	320.70	-0.05	-42.42
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975381	0	39	0.0	-58.12	321.08	-0.16	-58.28
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975382	0	39	0.0	-43.95	317.88	-0.15	-44.10
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004975383	0	37	0.0	-65.82	307.67	-1.54	-67.36
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004975384	0	39	0.0	-64.21	315.63	-1.42	-65.63
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004975385	0	36	-1.0	-47.02	305.93	-1.30	-48.32
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004975385	1	37	0.0	-47.45	309.74	-1.09	-48.54
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004975386	0	39	0.0	-69.34	320.63	-1.41	-70.75
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975387	0	36	0.0	-44.25	298.13	-0.93	-45.18
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2C)CC1	REAL250004975388	0	37	0.0	-49.04	309.74	0.05	-48.99
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004975389	0	35	0.0	-66.17	299.16	-0.80	-66.97
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004975390	0	38	0.0	-65.09	313.44	0.08	-65.01
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975391	0	36	-1.0	-46.29	312.14	-1.72	-48.01
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975391	1	37	0.0	-44.76	314.28	-1.41	-46.17
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004975392	0	36	-1.0	-52.27	303.21	-5.29	-57.56
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004975393	0	36	-1.0	-52.27	303.21	-5.29	-57.56
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975394	0	39	0.0	-55.09	325.38	0.01	-55.08
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004975395	0	37	-1.0	-48.26	311.56	-1.23	-49.49
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004975395	1	38	0.0	-50.59	315.92	-0.93	-51.52
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004975396	0	36	0.0	-67.30	309.92	-1.88	-69.18
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004975397	0	33	-1.0	-50.59	290.72	-1.66	-52.25
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004975398	0	38	0.0	-68.52	320.54	-0.81	-69.33
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004975399	0	33	-1.0	-51.98	290.02	-1.63	-53.61
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250004975400	0	36	-1.0	-50.64	313.18	-1.89	-52.53
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975401	0	36	-1.0	-46.03	310.89	-4.05	-50.08
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004975402	0	36	-1.0	-52.12	307.10	-0.87	-52.99
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975403	0	39	0.0	-44.40	316.63	-1.10	-45.50
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975404	0	39	0.0	-44.24	317.55	-1.06	-45.30
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004975405	0	32	-1.0	-45.51	283.23	-2.97	-48.48
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975406	0	38	-1.0	-46.64	319.41	-1.51	-48.15
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1C	REAL250004975406	1	39	0.0	-47.59	320.55	-1.21	-48.80
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004975407	0	34	0.0	-64.59	291.39	-2.01	-66.60
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004975408	0	38	0.0	-76.55	319.31	-0.78	-77.33
CC1=NN(C)C(C)=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004975409	0	38	0.0	-60.20	314.62	-0.09	-60.29
CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004975410	0	31	-1.0	-46.26	291.86	-0.17	-46.43
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004975410	1	32	0.0	-46.61	295.07	0.15	-46.46
NOCC(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004975411	0	29	-1.0	-48.44	284.68	0.39	-48.05
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004975412	0	32	0.0	-44.09	296.08	1.43	-42.66
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=C([N+](=O)[O-])C=C2)CC1	REAL250004975413	0	32	-1.0	-46.85	301.41	0.68	-46.17
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004975414	0	31	-1.0	-43.10	292.15	-0.24	-43.34
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004975414	1	32	0.0	-47.00	295.46	0.08	-46.92
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004975415	0	31	-1.0	-43.12	292.15	-0.24	-43.36
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004975415	1	32	0.0	-46.67	295.07	0.15	-46.52
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C([N+](=O)[O-])C=C1	REAL250004975416	0	33	0.0	-62.90	306.25	0.86	-62.04
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975417	0	35	-1.0	-58.50	302.08	-0.96	-59.46
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975417	1	36	0.0	-53.80	305.02	-0.65	-54.45
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975418	0	35	-1.0	-58.61	301.92	-0.98	-59.59
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975418	1	36	0.0	-54.25	304.05	-0.39	-54.64
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)=C1	REAL250004975419	0	35	0.0	-82.39	301.85	-0.20	-82.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCCC1	REAL250004975420	0	37	0.0	-55.97	304.36	0.93	-55.04
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)=C1	REAL250004975421	0	35	0.0	-53.46	294.71	0.71	-52.75
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)=C1	REAL250004975422	0	30	-1.0	-61.73	282.91	-0.92	-62.65
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250004975423	0	32	0.0	-56.24	280.98	-0.21	-56.45
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)=C1	REAL250004975424	0	35	0.0	-50.83	296.23	0.38	-50.45
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)=C1	REAL250004975425	0	38	0.0	-74.58	312.87	1.31	-73.27
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975426	0	34	0.0	-61.92	290.43	0.02	-61.90
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975427	0	39	0.0	-54.71	313.88	-0.52	-55.23
CN1C=NC(S(=O)(=O)[N-]C(=O)C(N)CCCCC#N)=C1	REAL250004975428	0	36	-1.0	-58.83	329.29	-0.15	-58.98
CN1C=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N)=C1	REAL250004975428	1	37	0.0	-63.72	330.42	0.15	-63.57
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004975429	0	31	0.0	-58.95	277.87	-1.41	-60.36
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975430	0	33	0.0	-49.56	282.08	-1.31	-50.87
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250004975431	0	32	0.0	-85.75	285.83	-0.89	-86.64
CN1C=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=C1	REAL250004975432	0	34	0.0	-53.30	292.67	-0.43	-53.73
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1)C(C)[NH3+]	REAL250004975433	0	39	0.0	-50.41	310.82	0.62	-49.79
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)=C1	REAL250004975434	0	37	0.0	-75.50	306.49	-0.25	-75.75
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)=C1	REAL250004975435	0	38	0.0	-51.88	319.06	1.40	-50.48
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCC[NH2+]1	REAL250004975436	0	37	0.0	-53.90	305.32	1.24	-52.66
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004975437	0	34	0.0	-68.42	295.73	0.28	-68.14
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)=C1	REAL250004975438	0	31	0.0	-85.21	290.77	-1.52	-86.73
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)=C1	REAL250004975438	1	30	-1.0	-62.03	287.31	-1.93	-63.96
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)=C1	REAL250004975439	0	30	-1.0	-57.22	277.77	-1.43	-58.65
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975440	0	34	0.0	-77.62	296.23	-1.86	-79.48
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)=C1	REAL250004975441	0	35	0.0	-92.08	306.76	-0.15	-92.23
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(N)CC3(CCC3)C2)=C1	REAL250004975442	0	37	-1.0	-56.59	319.11	0.20	-56.39
CN1C=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)=C1	REAL250004975442	1	38	0.0	-52.28	318.55	0.54	-51.74
CN1C=NC(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)=C1	REAL250004975443	0	36	0.0	-90.07	318.36	1.48	-88.59
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975444	0	37	0.0	-65.77	307.37	0.74	-65.03
CN1C=NC(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)=C1	REAL250004975445	0	34	0.0	-73.20	295.17	0.10	-73.10
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975446	0	36	-1.0	-56.70	319.81	-2.21	-58.91
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250004975447	0	34	0.0	-44.62	286.46	-0.65	-45.27
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])=C1	REAL250004975448	0	37	0.0	-57.60	299.18	-0.19	-57.79
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)=C1	REAL250004975449	0	37	0.0	-67.63	303.52	-0.44	-68.07
CN1C=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250004975450	0	37	0.0	-76.33	311.07	-0.17	-76.50
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)=C1	REAL250004975451	0	36	0.0	-68.13	301.40	0.85	-67.28
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)=C1	REAL250004975452	0	38	0.0	-48.58	323.52	1.71	-46.87
CN1C=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)=C1	REAL250004975453	0	38	0.0	-56.45	315.64	0.68	-55.77
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])=C1	REAL250004975454	0	35	0.0	-66.09	297.19	-1.17	-67.26
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250004975455	0	32	0.0	-50.96	280.18	0.27	-50.69
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C1	REAL250004975456	0	32	0.0	-49.16	277.62	-1.44	-50.60
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=NN2C)=C1	REAL250004975457	0	34	0.0	-55.88	302.44	-1.40	-57.28
CN1C=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)=C1	REAL250004975458	0	37	0.0	-60.68	323.62	1.59	-59.09
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)=C1	REAL250004975459	0	38	0.0	-67.38	321.44	1.35	-66.03
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)=C1	REAL250004975460	0	29	-1.0	-65.58	277.74	-5.44	-71.02
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)=C1	REAL250004975460	1	30	0.0	-67.01	281.22	-5.04	-72.05
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)=C1	REAL250004975461	0	31	0.0	-67.95	286.19	-1.14	-69.09
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)=C1	REAL250004975462	0	38	0.0	-65.91	311.31	1.04	-64.87
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975463	0	38	0.0	-63.86	325.19	1.33	-62.53
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975464	0	37	0.0	-65.61	311.59	0.61	-65.00
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)=C1	REAL250004975465	0	35	0.0	-53.87	296.30	0.88	-52.99
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)=C1	REAL250004975466	0	30	-1.0	-64.54	281.51	0.24	-64.30
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)=C1	REAL250004975467	0	34	0.0	-96.20	307.36	0.40	-95.80
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250004975468	0	34	0.0	-66.70	289.48	0.08	-66.62
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975469	0	32	-1.0	-55.11	280.25	-1.60	-56.71
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975469	1	33	0.0	-52.14	282.64	-0.98	-53.12
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975470	0	35	-1.0	-58.27	302.08	-0.98	-59.25
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975470	1	36	0.0	-51.84	305.18	-0.65	-52.49
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004975471	0	33	0.0	-79.76	291.51	-1.11	-80.87
CN1C=NC(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)=C1	REAL250004975472	0	30	-1.0	-57.58	281.18	-6.10	-63.68
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)=C1	REAL250004975473	0	30	-1.0	-60.39	276.92	0.57	-59.82
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)C2=CC=CC=C2)=C1	REAL250004975474	0	33	-1.0	-60.04	301.25	0.00	-60.04
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])=C1	REAL250004975475	0	39	0.0	-84.42	334.51	0.46	-83.96
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)=C1	REAL250004975476	0	35	-1.0	-55.23	295.86	-0.79	-56.02
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)=C1	REAL250004975477	0	33	-1.0	-56.56	286.50	-1.04	-57.60
CN1C=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250004975477	1	34	0.0	-54.72	290.42	-0.84	-55.56
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)=C1	REAL250004975478	0	34	0.0	-86.94	307.37	0.40	-86.54
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C1	REAL250004975479	0	36	0.0	-82.01	313.01	-0.33	-82.34
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C=C1N	REAL250004975480	0	33	-1.0	-64.42	299.41	1.01	-63.41
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)=CC=C1N	REAL250004975481	0	33	-1.0	-65.28	299.46	1.02	-64.26
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=C2)=C1	REAL250004975482	0	33	-1.0	-60.25	304.02	0.83	-59.42
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)=C1	REAL250004975483	0	37	0.0	-72.91	307.10	0.84	-72.07
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)=C1	REAL250004975484	0	33	-1.0	-55.99	290.77	-0.59	-56.58
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=C1	REAL250004975484	1	34	0.0	-55.28	292.35	-0.35	-55.63
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975485	0	35	-1.0	-59.28	300.86	-0.95	-60.23
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975485	1	36	0.0	-51.56	303.21	-0.59	-52.15
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004975486	0	31	0.0	-66.26	271.12	-0.63	-66.89
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)=C1	REAL250004975487	0	38	0.0	-74.92	317.64	1.40	-73.52
CN1C=NC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250004975488	0	31	0.0	-74.48	285.93	-4.83	-79.31
CN1C=NC(S(=O)(=O)[N-]C(=O)CNC(=O)CN)=C1	REAL250004975488	1	30	-1.0	-55.52	282.63	-5.23	-60.75
CN1C=NC(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)=C1	REAL250004975489	0	36	0.0	-72.34	302.84	-2.01	-74.35
CN1C=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250004975490	0	34	0.0	-50.26	301.90	1.04	-49.22
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)=C1	REAL250004975491	0	37	0.0	-71.06	303.52	-0.41	-71.47
CN1C=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250004975492	0	34	0.0	-61.12	301.76	0.75	-60.37
CN1C=NC(S(=O)(=O)[N-]C(=O)CNC2=CC=CC=C2)=C1	REAL250004975493	0	33	-1.0	-55.02	301.98	1.25	-53.77
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975494	0	33	0.0	-46.62	287.55	0.00	-46.62
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975495	0	36	0.0	-59.66	309.11	0.57	-59.09
CN1C=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004975496	0	31	0.0	-48.22	280.21	0.20	-48.02
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975497	0	32	-1.0	-55.58	280.48	-1.58	-57.16
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975497	1	33	0.0	-54.28	282.48	-0.97	-55.25
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004975498	0	31	0.0	-49.74	271.86	-0.54	-50.28
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H](N)C2=CC=CC=C2)=C1	REAL250004975499	0	33	-1.0	-59.57	301.26	0.00	-59.57
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975500	0	33	-1.0	-58.92	308.01	-1.01	-59.93
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975500	1	34	0.0	-55.95	311.10	-0.68	-56.63
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975501	0	32	-1.0	-54.65	281.35	-1.28	-55.93
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975501	1	33	0.0	-53.40	281.18	-1.31	-54.71
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975502	0	35	-1.0	-58.32	297.38	-0.66	-58.98
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975502	1	36	0.0	-53.14	300.49	-0.33	-53.47
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250004975503	0	34	0.0	-49.38	290.59	0.37	-49.01
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004975504	0	31	0.0	-74.54	274.69	-1.48	-76.02
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975505	0	32	-1.0	-54.66	286.90	-1.44	-56.10
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975505	1	33	0.0	-52.41	288.03	-1.14	-53.55
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CSCN2)=C1	REAL250004975506	0	28	-1.0	-56.17	269.92	-1.86	-58.03
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=C1	REAL250004975506	1	29	0.0	-47.96	270.35	-0.64	-48.60
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975507	0	35	-1.0	-58.05	306.44	-0.69	-58.74
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975507	1	36	0.0	-52.35	309.53	-0.36	-52.71
CN1C=NC(S(=O)(=O)[N-]C(=O)C(N)C2=CC=CC=C2)=C1	REAL250004975508	0	33	-1.0	-57.53	301.26	0.00	-57.53
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)=C1	REAL250004975509	0	37	0.0	-75.75	307.09	0.82	-74.93
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)=C1	REAL250004975510	0	37	0.0	-61.88	303.16	0.51	-61.37
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)=C1	REAL250004975511	0	37	0.0	-53.52	303.14	0.73	-52.79
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(N)=C2)=C1	REAL250004975512	0	30	-1.0	-57.44	287.24	0.33	-57.11
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)=C1	REAL250004975513	0	37	0.0	-84.98	310.22	-0.25	-85.23
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)=C1	REAL250004975514	0	37	0.0	-71.03	303.52	-0.41	-71.44
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975515	0	36	0.0	-48.18	298.27	-0.42	-48.60
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)=C1	REAL250004975516	0	29	-1.0	-61.10	276.50	-0.69	-61.79
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250004975517	0	30	-1.0	-56.37	270.14	-1.65	-58.02
CN1C=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004975517	1	31	0.0	-53.89	272.25	-1.37	-55.26
CN1C=NC(S(=O)(=O)[N-]C(=O)C2COCCN2)=C1	REAL250004975518	0	31	-1.0	-56.02	277.76	-3.43	-59.45
CN1C=NC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=C1	REAL250004975518	1	32	0.0	-48.63	280.58	-2.03	-50.66
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=C1	REAL250004975519	0	34	0.0	-53.44	289.87	0.09	-53.35
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)=C1	REAL250004975520	0	35	0.0	-50.24	298.46	-1.29	-51.53
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2COCCN2)=C1	REAL250004975520	1	34	-1.0	-56.69	295.42	-2.57	-59.26
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)=C1	REAL250004975521	0	31	-1.0	-56.16	277.60	-3.42	-59.58
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=C1	REAL250004975521	1	32	0.0	-48.64	280.58	-2.02	-50.66
CN1C=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004975522	0	31	0.0	-70.39	282.32	-2.21	-72.60
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=C1	REAL250004975523	0	36	0.0	-70.20	304.47	-0.69	-70.89
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975524	0	33	0.0	-71.71	287.99	-1.16	-72.87
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCC[NH2+]1	REAL250004975525	0	38	0.0	-50.46	319.27	1.88	-48.58
CN1C=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004975526	0	33	0.0	-48.87	280.94	-1.21	-50.08
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2O)=C1	REAL250004975527	0	31	-1.0	-65.97	290.44	-1.22	-67.19
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)=C1	REAL250004975528	0	31	0.0	-89.16	290.30	-1.52	-90.68
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)=C1	REAL250004975528	1	30	-1.0	-63.75	286.83	-1.92	-65.67
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)=C1	REAL250004975529	0	35	0.0	-50.83	296.23	0.28	-50.55
CN1C=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)=C1	REAL250004975530	0	36	0.0	-67.54	302.57	-2.33	-69.87
CN1C=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250004975531	0	34	0.0	-50.86	291.26	-0.08	-50.94
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2N)=C1	REAL250004975532	0	30	-1.0	-54.72	283.24	0.65	-54.07
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975533	0	30	-1.0	-55.90	277.85	-3.92	-59.82
CN1C=NC(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)=C1	REAL250004975534	0	29	-1.0	-55.75	274.20	-1.85	-57.60
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004975535	0	31	0.0	-62.09	273.27	-0.97	-63.06
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975536	0	29	0.0	-50.06	276.13	-0.01	-50.07
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975536	1	28	-1.0	-57.61	273.16	-1.39	-59.00
CN1C=NC(S(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)=C1	REAL250004975537	0	38	0.0	-51.44	322.70	1.79	-49.65
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)=C1	REAL250004975538	0	30	-1.0	-68.33	285.02	-1.35	-69.68
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975539	0	33	-1.0	-63.03	297.65	0.91	-62.12
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975540	0	36	0.0	-47.77	309.67	0.93	-46.84
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CCC1	REAL250004975541	0	34	0.0	-51.64	288.14	0.35	-51.29
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975542	0	33	0.0	-47.34	287.27	-0.02	-47.36
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975543	0	36	0.0	-46.98	308.77	0.74	-46.24
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975544	0	34	0.0	-47.01	297.09	0.71	-46.30
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)=C1	REAL250004975545	0	35	0.0	-78.41	301.38	-0.56	-78.97
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975546	0	37	0.0	-53.16	299.56	0.91	-52.25
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)=C1	REAL250004975547	0	33	0.0	-95.20	306.92	-3.23	-98.43
CN1C=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250004975548	0	34	0.0	-72.63	291.02	0.13	-72.50
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250004975549	0	32	0.0	-70.45	281.50	-1.09	-71.54
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)=C1	REAL250004975549	1	31	-1.0	-60.16	278.49	-2.44	-62.60
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250004975550	0	34	0.0	-52.81	290.32	-0.72	-53.53
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)=C1	REAL250004975551	0	35	0.0	-56.48	295.51	-1.44	-57.92
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CNCCO2)=C1	REAL250004975551	1	34	-1.0	-56.30	292.42	-2.80	-59.10
CN1C=NC(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)=C1	REAL250004975552	0	33	-1.0	-58.16	296.34	-0.73	-58.89
CN1C=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250004975552	1	34	0.0	-52.98	297.80	-0.36	-53.34
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)=C1	REAL250004975553	0	37	0.0	-76.30	313.76	0.90	-75.40
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)=C1	REAL250004975554	0	28	-1.0	-64.19	272.26	-2.65	-66.84
CN1C=NC(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)=C1	REAL250004975555	0	33	-1.0	-55.78	292.65	-0.98	-56.76
CN1C=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250004975555	1	34	0.0	-53.71	294.24	-0.58	-54.29
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975556	0	33	0.0	-64.08	287.65	-0.13	-64.21
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2N)=C1	REAL250004975557	0	33	-1.0	-58.84	300.64	0.92	-57.92
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975558	0	33	0.0	-48.13	282.83	-0.06	-48.19
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004975559	0	31	0.0	-73.31	274.10	-1.51	-74.82
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)=C1	REAL250004975560	0	37	0.0	-54.16	302.18	0.89	-53.27
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)=C1	REAL250004975561	0	29	-1.0	-67.83	277.41	-1.65	-69.48
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])=C1	REAL250004975562	0	34	0.0	-54.21	298.81	0.51	-53.70
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)=C1	REAL250004975563	0	37	0.0	-64.78	300.46	0.64	-64.14
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)=C1	REAL250004975564	0	33	0.0	-77.03	302.86	-1.45	-78.48
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC(CN)=C2)=C1	REAL250004975564	1	32	-1.0	-58.85	299.40	-1.85	-60.70
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=N2)=C1	REAL250004975565	0	32	-1.0	-66.59	297.51	-0.80	-67.39
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975566	0	38	-1.0	-54.90	325.96	-0.15	-55.05
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975566	1	39	0.0	-52.62	327.10	0.16	-52.46
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])=C1	REAL250004975567	0	37	0.0	-67.09	306.13	-0.37	-67.46
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)=C1	REAL250004975568	0	28	-1.0	-52.34	267.83	-2.02	-54.36
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=C1	REAL250004975568	1	29	0.0	-49.90	272.30	-0.64	-50.54
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975569	0	34	0.0	-51.26	292.04	0.05	-51.21
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)=C1	REAL250004975570	0	30	-1.0	-60.12	278.53	-6.08	-66.20
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004975571	0	36	-1.0	-57.39	306.93	-0.40	-57.79
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004975571	1	37	0.0	-59.08	308.97	-0.23	-59.31
CN1C=NC(S(=O)(=O)[N-]C(=O)C(N)C2CCOC2)=C1	REAL250004975572	0	34	-1.0	-54.80	298.02	-2.78	-57.58
CN1C=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)=C1	REAL250004975572	1	35	0.0	-59.53	294.36	-2.32	-61.85
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C1	REAL250004975573	0	32	0.0	-46.12	277.73	-3.28	-49.40
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975574	0	36	-1.0	-60.48	302.33	-0.54	-61.02
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975574	1	37	0.0	-57.83	304.39	-0.21	-58.04
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975575	0	37	0.0	-69.13	305.80	0.28	-68.85
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])N=NN2C)=C1	REAL250004975576	0	33	0.0	-50.64	298.35	-2.97	-53.61
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(CN)N=NN2C)=C1	REAL250004975576	1	32	-1.0	-51.33	294.72	-3.36	-54.69
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004975577	0	34	-1.0	-57.78	303.76	-2.69	-60.47
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)CC1	REAL250004975578	0	31	0.0	-55.80	276.02	0.07	-55.73
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@]2(N)CC[C@H](O)C2)=C1	REAL250004975579	0	34	-1.0	-60.42	296.80	-4.39	-64.81
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)=C1	REAL250004975579	1	35	0.0	-57.51	299.38	-4.19	-61.70
CN1C=NC(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)=C1	REAL250004975580	0	33	-1.0	-55.99	293.64	-1.17	-57.16
CN1C=NC(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)=C1	REAL250004975581	0	33	0.0	-49.83	287.97	-2.05	-51.88
CN1C=NC(S(=O)(=O)[N-]C(=O)C23COC(CN2)C3)=C1	REAL250004975581	1	32	-1.0	-58.04	284.53	-3.26	-61.30
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)=C1	REAL250004975582	0	38	0.0	-49.99	305.67	1.02	-48.97
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)=C1	REAL250004975583	0	31	0.0	-62.73	286.70	-1.58	-64.31
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)=C1	REAL250004975583	1	30	-1.0	-59.30	283.24	-1.99	-61.29
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)=C1	REAL250004975584	0	38	0.0	-48.41	313.46	1.33	-47.08
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)C1	REAL250004975585	0	34	-1.0	-56.79	302.70	-2.51	-59.30
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)=C1	REAL250004975586	0	31	0.0	-60.17	285.03	-1.65	-61.82
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)[NH2+]C1	REAL250004975587	0	37	0.0	-48.00	310.74	0.87	-47.13
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975588	0	33	0.0	-60.53	302.57	-1.69	-62.22
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975588	1	32	-1.0	-55.04	299.30	-2.02	-57.06
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975589	0	35	-1.0	-55.69	295.26	-0.99	-56.68
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975589	1	36	0.0	-51.14	295.91	-0.73	-51.87
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)=C1	REAL250004975590	0	38	0.0	-48.14	318.59	1.24	-46.90
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)=C1	REAL250004975591	0	34	0.0	-64.38	296.44	-0.05	-64.43
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)[NH2+]C1	REAL250004975592	0	37	0.0	-53.70	303.20	0.69	-53.01
CN1C=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)=C1	REAL250004975593	0	35	0.0	-53.13	299.32	0.93	-52.20
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)=C1	REAL250004975594	0	38	0.0	-55.15	308.57	1.03	-54.12
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250004975595	0	34	0.0	-57.47	290.84	-0.96	-58.43
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)=C1	REAL250004975596	0	38	0.0	-65.50	323.54	0.74	-64.76
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN(C)C=N2)[NH2+]1	REAL250004975597	0	37	0.0	-46.79	310.42	1.05	-45.74
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)=C1	REAL250004975598	0	38	0.0	-51.61	305.83	0.87	-50.74
CN1C=NC(S(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)=C1	REAL250004975599	0	38	0.0	-73.40	313.08	1.37	-72.03
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(N)CCCC3CC32)=C1	REAL250004975600	0	37	-1.0	-61.70	309.61	0.04	-61.66
CN1C=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)=C1	REAL250004975600	1	38	0.0	-55.82	309.66	0.39	-55.43
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)=C1	REAL250004975601	0	37	0.0	-49.32	311.87	0.63	-48.69
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)=C1	REAL250004975602	0	37	0.0	-50.17	311.83	0.63	-49.54
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)=C1	REAL250004975603	0	35	0.0	-52.63	298.83	-2.07	-54.70
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=C1	REAL250004975604	0	31	-1.0	-56.07	279.05	-1.17	-57.24
CN1C=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250004975604	1	32	0.0	-55.45	282.31	-0.90	-56.35
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975605	0	39	0.0	-64.05	319.59	0.47	-63.58
CN1C=NC(S(=O)(=O)[N-]C(=O)C(N)C2CCCC2)=C1	REAL250004975606	0	36	-1.0	-55.98	306.69	-0.16	-56.14
CN1C=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)=C1	REAL250004975606	1	37	0.0	-56.06	305.04	0.15	-55.91
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)=C1	REAL250004975607	0	30	-1.0	-67.81	282.81	-1.92	-69.73
CN1C=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)=C1	REAL250004975608	0	38	0.0	-51.36	313.40	1.38	-49.98
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)=C1	REAL250004975609	0	37	0.0	-73.25	309.98	-0.38	-73.63
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)=C1	REAL250004975610	0	37	0.0	-51.18	311.72	0.56	-50.62
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250004975611	0	34	0.0	-67.91	292.75	-0.96	-68.87
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)=C1	REAL250004975612	0	38	0.0	-62.35	312.54	1.44	-60.91
CN1C=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)=C1	REAL250004975613	0	38	0.0	-55.69	318.43	1.44	-54.25
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975614	0	33	-1.0	-52.92	302.75	-0.90	-53.82
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250004975615	0	32	0.0	-78.32	286.99	-0.79	-79.11
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CCCNC2)=C1	REAL250004975616	0	34	-1.0	-54.59	303.43	-1.17	-55.76
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)=C1	REAL250004975616	1	35	0.0	-65.50	305.23	0.00	-65.50
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975617	0	39	0.0	-52.11	322.61	0.25	-51.86
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975618	0	30	-1.0	-56.38	277.69	-3.92	-60.30
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975619	0	36	0.0	-50.53	297.70	-0.41	-50.94
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975620	0	36	0.0	-48.98	298.11	-0.43	-49.41
CN1C=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)=C1	REAL250004975621	0	37	0.0	-48.03	307.38	1.11	-46.92
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975622	0	39	0.0	-51.86	322.48	0.12	-51.74
CN1C=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)=C1	REAL250004975623	0	37	0.0	-75.73	307.09	0.82	-74.91
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975624	0	33	0.0	-50.41	283.95	-1.03	-51.44
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975625	0	33	0.0	-51.93	283.96	-1.03	-52.96
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2C)=C1	REAL250004975626	0	34	0.0	-76.35	307.00	-1.55	-77.90
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2C)=C1	REAL250004975626	1	33	-1.0	-57.50	303.37	-1.95	-59.45
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250004975627	0	33	-1.0	-55.76	299.71	-2.95	-58.71
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)=C1	REAL250004975628	0	37	0.0	-63.33	305.47	0.47	-62.86
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)=C1	REAL250004975629	0	35	0.0	-64.46	297.37	-0.57	-65.03
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)=C1	REAL250004975630	0	35	0.0	-79.84	296.77	0.56	-79.28
CN1C=NC(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)=C1	REAL250004975631	0	35	0.0	-76.23	302.62	-2.54	-78.77
CN1C=NC(S(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)=C1	REAL250004975632	0	38	0.0	-83.16	310.76	0.38	-82.78
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)=C1	REAL250004975633	0	35	0.0	-78.16	295.63	0.81	-77.35
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)=C1	REAL250004975634	0	38	0.0	-64.60	315.14	0.98	-63.62
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=C1	REAL250004975635	0	34	0.0	-74.58	294.08	-0.97	-75.55
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)=C1	REAL250004975636	0	35	0.0	-80.05	305.80	-0.05	-80.10
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)=C1	REAL250004975637	0	37	0.0	-63.34	306.23	0.43	-62.91
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(N)CC(F)(F)C2)=C1	REAL250004975638	0	30	-1.0	-51.46	282.78	-1.42	-52.88
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004975639	0	39	0.0	-49.32	295.49	-1.20	-50.52
CN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1F	REAL250004975640	0	31	-1.0	-50.42	278.47	-1.74	-52.16
CN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCCC2	REAL250004975641	0	42	0.0	-60.87	315.60	-0.04	-60.91
CN(C)S(=O)(=O)[N-]C(=O)C1CC(C2=CC=CC=C2)C[NH2+]1	REAL250004975642	0	39	0.0	-42.58	322.81	0.98	-41.60
COCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCC[NH2+]C1	REAL250004975643	0	39	0.0	-47.44	306.83	-1.60	-49.04
CN(C)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004975644	0	36	0.0	-65.51	286.03	-0.60	-66.11
CN(C)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004975645	0	33	0.0	-39.86	279.23	-1.00	-40.86
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2CCCCC2[NH2+]1	REAL250004975646	0	42	0.0	-44.69	317.38	0.57	-44.12
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004975647	0	41	0.0	-45.04	307.83	-0.51	-45.55
CN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCCCC1	REAL250004975647	1	40	-1.0	-45.08	307.37	-1.26	-46.34
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975648	0	37	0.0	-49.64	286.78	-2.43	-52.07
CN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004975649	0	38	0.0	-44.18	286.28	-1.83	-46.01
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004975650	0	34	-1.0	-45.82	295.06	-0.18	-46.00
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004975651	0	36	0.0	-89.68	303.79	-0.36	-90.04
COCC1(C(=O)[N-]S(=O)(=O)N(C)C)CC[NH2+]CC1	REAL250004975652	0	39	0.0	-56.60	307.59	-1.88	-58.48
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004975653	0	35	0.0	-56.48	303.20	-1.76	-58.24
CN(C)S(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004975653	1	34	-1.0	-52.11	300.12	-2.09	-54.20
CN(C)S(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004975654	0	32	-1.0	-43.81	277.48	-5.00	-48.81
CC(C)C(C(=O)[N-]S(=O)(=O)N(C)C)C(C)[NH3+]	REAL250004975655	0	37	0.0	-43.89	285.73	-1.86	-45.75
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975656	0	40	0.0	-63.38	298.32	-1.50	-64.88
CN(C)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004975657	0	36	0.0	-51.09	289.33	-0.50	-51.59
CN(C)S(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC[NH2+]1	REAL250004975658	0	39	0.0	-67.09	324.66	-3.25	-70.34
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975659	0	38	0.0	-47.82	315.04	1.08	-46.74
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004975660	0	36	0.0	-65.47	303.76	-2.69	-68.16
CN(C)S(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004975660	1	36	0.0	-85.05	304.86	-2.49	-87.54
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004975661	0	36	0.0	-47.59	291.71	-1.37	-48.96
CN(C)S(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004975661	1	35	-1.0	-48.64	286.95	-1.74	-50.38
CN(C)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004975662	0	34	0.0	-79.99	291.18	-0.42	-80.41
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975663	0	40	0.0	-47.71	303.31	-1.43	-49.14
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004975664	0	39	0.0	-71.48	314.42	0.34	-71.14
CN(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004975665	0	32	0.0	-62.26	267.60	-1.76	-64.02
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(CCCC[NH3+])N=N1	REAL250004975666	0	37	0.0	-84.06	322.99	-3.59	-87.65
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975667	0	34	-1.0	-43.21	294.12	-4.21	-47.42
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004975668	0	38	0.0	-45.03	288.69	-1.65	-46.68
CN(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004975669	0	34	0.0	-59.00	274.71	-1.08	-60.08
CN(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004975670	0	36	0.0	-39.06	296.55	-0.18	-39.24
COC1=CC=CC(NCC(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004975671	0	35	-1.0	-45.80	304.37	-1.36	-47.16
CC(C(=O)[N-]S(=O)(=O)N(C)C)N1CCNCC1=O	REAL250004975672	0	35	-1.0	-57.28	291.63	-3.05	-60.33
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)N1C=C(N)C=N1	REAL250004975673	0	34	-1.0	-47.00	295.36	-2.69	-49.69
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)N1C=CC(N)=N1	REAL250004975674	0	34	-1.0	-46.42	295.85	-1.74	-48.16
CN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004975675	0	37	0.0	-47.11	286.05	-2.38	-49.49
CN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004975676	0	36	0.0	-47.69	288.70	-1.23	-48.92
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004975677	0	36	0.0	-45.92	294.84	-2.69	-48.61
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004975678	0	33	0.0	-61.87	269.32	-3.03	-64.90
CC1=CC=CC2=C1CC(C(=O)[N-]S(=O)(=O)N(C)C)N2	REAL250004975679	0	35	-1.0	-48.20	300.90	0.24	-47.96
CN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004975680	0	34	0.0	-61.03	278.52	-3.26	-64.29
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004975681	0	36	0.0	-55.20	281.79	-3.08	-58.28
COCC1(C(=O)[N-]S(=O)(=O)N(C)C)C[NH2+]CCO1	REAL250004975682	0	37	0.0	-49.98	301.86	-4.01	-53.99
COCC1(C(=O)[N-]S(=O)(=O)N(C)C)CNCCO1	REAL250004975682	1	36	-1.0	-48.14	298.78	-5.36	-53.50
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC1S(C)(=O)=O	REAL250004975683	0	35	0.0	-43.92	309.67	-5.78	-49.70
CN(C)S(=O)(=O)[N-]C(=O)C1(CN)CC1S(C)(=O)=O	REAL250004975683	1	34	-1.0	-67.50	299.44	-4.29	-71.79
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004975684	0	32	0.0	-46.44	276.24	-3.35	-49.79
CN(C)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004975685	0	36	0.0	-58.03	295.24	-0.59	-58.62
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)N(C)C)CCOCC1	REAL250004975686	0	39	0.0	-59.35	289.92	-2.26	-61.61
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004975687	0	29	0.0	-58.89	259.20	-3.05	-61.94
CN(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004975688	0	36	0.0	-57.50	284.16	-0.88	-58.38
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975689	0	36	0.0	-53.28	298.25	-0.58	-53.86
CN(C)S(=O)(=O)[N-]C(=O)[C@]1(C2=CC=CC=C2)C[C@@H]([NH3+])C1	REAL250004975690	0	39	0.0	-63.60	324.54	-0.07	-63.67
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004975691	0	37	0.0	-87.74	309.95	-0.81	-88.55
CN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC2CCCCC21	REAL250004975692	0	42	0.0	-44.35	311.51	1.00	-43.35
CN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCCCCC1	REAL250004975693	0	44	0.0	-51.78	324.17	0.26	-51.52
CN(C)S(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004975694	0	31	0.0	-84.45	288.10	-3.90	-88.35
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004975695	0	32	0.0	-85.55	281.16	-1.55	-87.10
CN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC1=CC=CC=C1	REAL250004975696	0	35	0.0	-40.69	298.76	-0.81	-41.50
CN(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004975696	1	34	-1.0	-46.87	295.76	-1.15	-48.02
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004975697	0	35	-1.0	-47.61	297.34	-0.75	-48.36
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004975697	1	36	0.0	-39.68	300.58	0.55	-39.13
CN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004975698	0	31	-1.0	-45.55	273.46	-1.86	-47.41
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C1=CC=CC=C1	REAL250004975698	1	32	0.0	-43.38	278.30	-1.63	-45.01
CN(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004975699	0	37	0.0	-74.45	308.14	-1.49	-75.94
CN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004975700	0	35	0.0	-40.74	295.15	-0.68	-41.42
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004975701	0	32	0.0	-76.31	281.16	-1.56	-77.87
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1N	REAL250004975702	0	31	-1.0	-52.88	272.38	-0.91	-53.79
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC=C1N	REAL250004975703	0	31	-1.0	-53.75	272.37	-0.90	-54.65
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004975704	0	31	-1.0	-48.12	276.24	-1.03	-49.15
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004975705	0	32	-1.0	-53.00	278.73	-0.30	-53.30
CN(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004975706	0	36	0.0	-65.39	289.24	-0.42	-65.81
CN(C)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004975707	0	34	0.0	-62.55	275.82	-3.92	-66.47
CN(C)S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004975708	0	31	-1.0	-43.72	274.86	-0.65	-44.37
COC1(C(=O)[N-]S(=O)(=O)N(C)C)CC[NH2+]CC1	REAL250004975709	0	36	0.0	-52.75	282.13	-3.03	-55.78
CN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1N	REAL250004975710	0	34	-1.0	-48.30	295.99	0.94	-47.36
CN(C)S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004975711	0	31	-1.0	-46.08	274.24	-1.91	-47.99
CN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C1=CC=CC=C1	REAL250004975711	1	32	0.0	-42.98	277.57	-1.58	-44.56
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975712	0	31	-1.0	-44.26	282.94	-2.90	-47.16
CN(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004975713	0	38	0.0	-67.13	302.34	-0.40	-67.53
CN(C)S(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004975714	0	35	-1.0	-50.56	293.25	-0.40	-50.96
CN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004975714	1	36	0.0	-42.52	294.67	1.12	-41.40
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CC=CC=C1	REAL250004975715	0	35	0.0	-40.61	297.94	-0.77	-41.38
CN(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004975715	1	34	-1.0	-46.68	294.91	-1.10	-47.78
CN(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004975716	0	38	0.0	-69.84	303.33	-0.41	-70.25
CN(C)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004975717	0	36	0.0	-68.96	297.46	-1.38	-70.34
CN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004975718	0	31	-1.0	-48.12	274.33	-1.91	-50.03
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1	REAL250004975718	1	32	0.0	-43.09	277.59	-1.59	-44.68
CN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004975719	0	35	0.0	-49.34	293.58	-0.33	-49.67
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1Cl	REAL250004975720	0	28	-1.0	-51.29	267.19	-1.16	-52.45
CN(C)S(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004975721	0	38	0.0	-64.94	317.40	-0.01	-64.95
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004975722	0	28	-1.0	-46.62	260.87	-1.62	-48.24
CN(C)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL250004975723	0	32	0.0	-51.43	278.44	-1.57	-53.00
CN(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004975724	0	33	0.0	-39.87	270.69	-3.15	-43.02
CN(C)S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004975724	1	32	-1.0	-48.42	270.98	-4.33	-52.75
CN(C)S(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004975725	0	27	-1.0	-53.90	262.36	-5.00	-58.90
CN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004975725	1	28	0.0	-78.51	265.83	-4.60	-83.11
CN(C)S(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004975726	0	27	-1.0	-45.23	258.96	-3.33	-48.56
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2=CC=CC=C2C1	REAL250004975727	0	36	0.0	-51.56	301.88	-0.54	-52.10
CN(C)S(=O)(=O)[N-]C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004975727	1	35	-1.0	-47.34	299.72	-0.85	-48.19
COC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975728	0	35	-1.0	-48.96	300.96	-2.31	-51.27
CN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CCS(C)(=O)=O	REAL250004975729	0	33	-1.0	-55.16	301.94	-6.58	-61.74
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCS(C)(=O)=O	REAL250004975729	1	34	0.0	-63.27	302.98	-6.27	-69.54
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)SC(N)=N1	REAL250004975730	0	27	-1.0	-49.64	257.98	-2.91	-52.55
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1Cl	REAL250004975731	0	28	-1.0	-51.77	266.24	-1.11	-52.88
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCC[NH2+]1	REAL250004975732	0	36	0.0	-43.41	292.31	-0.02	-43.43
CN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC(Cl)=C1	REAL250004975733	0	31	-1.0	-43.12	291.04	-1.39	-44.51
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC(Cl)=C1	REAL250004975733	1	32	0.0	-44.47	294.24	-1.08	-45.55
CN(C)S(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004975734	0	32	-1.0	-56.83	277.66	-4.44	-61.27
CCOC1CC(N)(C(=O)[N-]S(=O)(=O)N(C)C)C1(C)C	REAL250004975735	0	41	-1.0	-47.09	327.76	-2.00	-49.09
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004975736	0	29	-1.0	-53.93	262.49	-3.07	-57.00
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004975737	0	35	-1.0	-53.52	292.75	0.40	-53.12
CN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004975738	0	34	0.0	-59.97	275.45	-4.22	-64.19
CN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004975739	0	36	0.0	-42.16	299.28	-2.07	-44.23
CN(C)S(=O)(=O)[N-]C(=O)CNCC1CCCO1	REAL250004975739	1	35	-1.0	-49.01	296.62	-3.42	-52.43
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)N(C)C	REAL250004975740	0	38	0.0	-60.64	312.36	-4.67	-65.31
CN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004975741	0	38	0.0	-43.13	316.28	0.06	-43.07
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004975742	0	28	-1.0	-42.92	255.77	-1.27	-44.19
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004975743	0	36	0.0	-70.30	294.12	0.57	-69.73
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004975744	0	41	0.0	-44.13	318.86	-0.61	-44.74
CN(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCCCC1	REAL250004975744	1	40	-1.0	-43.40	317.77	-0.90	-44.30
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975745	0	34	-1.0	-45.22	287.91	-0.93	-46.15
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004975746	0	34	-1.0	-48.53	295.74	-1.23	-49.76
CN(C)S(=O)(=O)[N-]C(=O)C1=NOC2(C1)CCC[NH2+]C2	REAL250004975747	0	37	0.0	-68.64	306.81	-2.28	-70.92
CN(C)S(=O)(=O)[N-]C(=O)CCC1=CN=C(N)S1	REAL250004975748	0	30	-1.0	-46.68	283.45	-1.98	-48.66
CN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004975749	0	32	0.0	-69.36	270.73	-1.67	-71.03
CN(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004975750	0	36	0.0	-45.48	297.19	-0.20	-45.68
CN(C)S(=O)(=O)[N-]C(=O)C1(NC2CC2)CCC1	REAL250004975750	1	35	-1.0	-44.63	291.34	-0.64	-45.27
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975751	0	31	-1.0	-51.42	271.44	-1.04	-52.46
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975752	0	40	0.0	-42.14	287.94	0.18	-41.96
CNC(C(=O)[N-]S(=O)(=O)N(C)C)C1=CN(C)N=C1	REAL250004975753	0	34	-1.0	-50.60	301.89	-3.36	-53.96
C[NH2+]C(C(=O)[N-]S(=O)(=O)N(C)C)C1=CN(C)N=C1	REAL250004975753	1	35	0.0	-44.01	300.90	-2.08	-46.09
CN(C)S(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250004975754	0	32	-1.0	-48.75	289.40	-4.06	-52.81
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=NC=CC=N1	REAL250004975754	1	33	0.0	-39.73	289.60	-3.58	-43.31
CN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004975755	0	27	-1.0	-49.41	261.11	-4.95	-54.36
CN(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004975756	0	33	0.0	-68.43	274.45	-2.47	-70.90
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004975757	0	31	0.0	-84.19	279.99	-5.14	-89.33
CN(C)S(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004975758	0	36	0.0	-38.47	302.02	0.45	-38.02
COC1=CC=CC(C(N)C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004975759	0	35	-1.0	-49.05	302.98	-2.57	-51.62
CN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=C(F)C=C1F	REAL250004975760	0	31	-1.0	-45.87	285.70	-1.76	-47.63
CN(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004975761	0	33	0.0	-45.58	268.58	-3.35	-48.93
CN(C)S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004975761	1	32	-1.0	-44.37	264.65	-4.66	-49.03
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004975762	0	33	0.0	-80.40	283.52	-0.24	-80.64
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1Cl	REAL250004975763	0	31	-1.0	-48.99	288.98	-0.59	-49.58
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004975764	0	31	-1.0	-46.90	273.70	-0.99	-47.89
CN(C)S(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004975765	0	39	0.0	-60.45	318.02	-0.63	-61.08
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004975766	0	32	0.0	-43.81	271.94	-1.41	-45.22
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004975767	0	31	0.0	-67.87	276.49	-3.40	-71.27
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004975767	1	30	-1.0	-47.90	272.31	-3.77	-51.67
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1(C(F)(F)F)CC1	REAL250004975768	0	32	0.0	-36.64	280.90	-2.03	-38.67
CN(C)S(=O)(=O)[N-]C(=O)C(N)C1(C(F)(F)F)CC1	REAL250004975768	1	31	-1.0	-46.14	278.15	-2.68	-48.82
CN(C)S(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004975769	0	34	0.0	-83.64	302.21	-4.41	-88.05
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004975770	0	35	0.0	-83.47	298.08	-0.77	-84.24
CN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004975771	0	30	-1.0	-54.20	270.58	-2.71	-56.91
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975772	0	36	-1.0	-43.44	298.87	-2.07	-45.51
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975772	1	37	0.0	-45.02	300.73	-1.79	-46.81
CN(C)S(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004975773	0	39	0.0	-58.56	308.02	0.30	-58.26
CN(C)S(=O)(=O)[N-]C(=O)C1CCCC12CC[NH2+]CC2	REAL250004975774	0	42	0.0	-65.79	316.10	0.16	-65.63
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004975775	0	38	0.0	-49.13	291.87	-1.40	-50.53
CN(C)S(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004975776	0	33	-1.0	-46.40	271.38	-2.51	-48.91
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004975777	0	33	0.0	-51.86	268.17	-4.24	-56.10
CN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004975777	1	32	-1.0	-45.24	271.44	-4.73	-49.97
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004975778	0	33	0.0	-45.79	289.24	-0.95	-46.74
CN(C)S(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004975779	0	32	-1.0	-49.64	278.06	-2.68	-52.32
CC1=NSC(C(=O)[N-]S(=O)(=O)N(C)C)=C1N	REAL250004975780	0	27	-1.0	-46.51	256.36	-3.28	-49.79
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=C(C[NH3+])C=C2)CC1	REAL250004975781	0	39	0.0	-79.74	323.90	0.91	-78.83
COC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)N(C)C)C=C1	REAL250004975782	0	35	-1.0	-46.46	304.55	-2.64	-49.10
CN(C)S(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004975783	0	30	-1.0	-41.29	268.51	-5.30	-46.59
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004975783	1	31	0.0	-43.14	271.26	-4.87	-48.01
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004975784	0	38	0.0	-50.34	301.03	-1.61	-51.95
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004975785	0	32	-1.0	-47.17	276.61	-2.13	-49.30
CN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004975786	0	34	0.0	-72.72	285.96	-4.01	-76.73
COC1CC(N)(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004975787	0	32	-1.0	-43.05	275.17	-4.59	-47.64
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004975788	0	38	0.0	-59.04	290.29	-1.61	-60.65
CN(C)S(=O)(=O)[N-]C(=O)C1(CC(F)F)CC[NH2+]CC1	REAL250004975789	0	38	0.0	-53.54	303.05	-0.73	-54.27
CC1=NC=C2C(=N1)CNC2C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975790	0	33	-1.0	-49.13	292.39	-3.73	-52.86
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)C)CC(OC)C1	REAL250004975791	0	36	0.0	-51.05	295.17	-2.62	-53.67
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004975792	0	39	0.0	-47.53	291.32	-3.10	-50.63
CN(C)S(=O)(=O)[N-]C(=O)C1(N)CCOCC1(C)C	REAL250004975792	1	38	-1.0	-48.51	293.14	-3.42	-51.93
CN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004975793	0	33	0.0	-49.03	272.42	-6.08	-55.11
CN(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004975793	1	32	-1.0	-48.50	270.03	-6.30	-54.80
CN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004975794	0	38	0.0	-38.35	296.77	-0.44	-38.79
CN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004975795	0	39	0.0	-61.23	295.50	-0.29	-61.52
CN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004975796	0	29	0.0	-46.29	266.13	-2.55	-48.84
CN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004975797	0	36	0.0	-42.64	278.74	-0.89	-43.53
CC1=C(C(N)C(=O)[N-]S(=O)(=O)N(C)C)C=NN1C	REAL250004975798	0	34	-1.0	-48.23	295.35	-3.70	-51.93
CN(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004975799	0	39	0.0	-38.53	311.19	0.27	-38.26
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004975800	0	36	0.0	-39.97	286.30	-0.64	-40.61
CC(C)CC1(C(=O)[N-]S(=O)(=O)N(C)C)CC[NH2+]CC1	REAL250004975801	0	44	0.0	-56.58	320.60	1.30	-55.28
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004975802	0	32	0.0	-51.30	274.89	-2.26	-53.56
CN(C)S(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004975802	1	31	-1.0	-45.64	277.97	-2.74	-48.38
C=CCOCC1(C(=O)[N-]S(=O)(=O)N(C)C)CC[NH2+]C1	REAL250004975803	0	40	0.0	-55.14	328.58	-1.00	-56.14
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004975804	0	32	-1.0	-45.44	275.63	-4.41	-49.85
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004975805	0	39	0.0	-60.40	305.17	-0.19	-60.59
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCCCC2	REAL250004975806	0	42	0.0	-41.87	320.79	0.35	-41.52
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975807	0	34	-1.0	-49.52	296.87	-3.35	-52.87
CN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=C(Cl)C=C1	REAL250004975808	0	31	-1.0	-45.22	291.08	-1.39	-46.61
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=C(Cl)C=C1	REAL250004975808	1	32	0.0	-44.98	295.04	-1.11	-46.09
C=CC1(CC(=O)[N-]S(=O)(=O)N(C)C)CC[NH2+]CC1	REAL250004975809	0	39	0.0	-66.37	297.09	-0.53	-66.90
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004975810	0	39	0.0	-40.98	304.56	-0.13	-41.11
CN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004975811	0	39	0.0	-42.42	303.61	-0.14	-42.56
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004975812	0	39	0.0	-38.98	307.19	0.10	-38.88
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004975813	0	39	0.0	-63.29	318.07	0.23	-63.06
COC1NC(C(=O)[N-]S(=O)(=O)N(C)C)CCC1F	REAL250004975814	0	35	-1.0	-51.22	296.90	-4.35	-55.57
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004975815	0	39	0.0	-45.68	297.22	-0.66	-46.34
CN(C)S(=O)(=O)[N-]C(=O)C(N)C1CC2CCC1C2	REAL250004975815	1	38	-1.0	-44.70	299.64	-1.01	-45.71
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975816	0	31	0.0	-51.35	274.78	-3.55	-54.90
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975816	1	30	-1.0	-46.13	273.10	-3.97	-50.10
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCC[NH2+]CC1	REAL250004975817	0	42	0.0	-47.69	308.12	0.83	-46.86
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004975818	0	36	0.0	-40.81	291.40	-0.66	-41.47
CC1=CC(C)=CC(C(N)C(=O)[N-]S(=O)(=O)N(C)C)=C1	REAL250004975819	0	37	-1.0	-49.23	317.14	-0.59	-49.82
CN(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004975820	0	32	0.0	-44.62	268.70	-2.03	-46.65
CN(C)S(=O)(=O)[N-]C(=O)C1NCCC2=C1C=NN2C	REAL250004975821	0	35	-1.0	-54.45	300.46	-3.08	-57.53
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1C1=CC=CC=C1	REAL250004975822	0	39	0.0	-46.22	323.53	0.51	-45.71
CN(C)S(=O)(=O)[N-]C(=O)C(N)C1CC1C1=CC=CC=C1	REAL250004975822	1	38	-1.0	-48.67	321.16	0.29	-48.38
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004975823	0	39	0.0	-52.74	298.64	-0.28	-53.02
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004975824	0	32	0.0	-48.40	276.51	-2.45	-50.85
CN(C)S(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004975824	1	31	-1.0	-43.63	274.37	-2.76	-46.39
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004975825	0	37	0.0	-71.77	303.67	0.16	-71.61
CN(C)S(=O)(=O)[N-]C(=O)C12CC[NH2+]C1CCCCC2	REAL250004975826	0	42	0.0	-50.29	311.03	-0.24	-50.53
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004975827	0	38	0.0	-49.34	277.98	-1.34	-50.68
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004975828	0	41	0.0	-52.76	308.26	-0.22	-52.98
CC1=CC(C)=C(C(N)C(=O)[N-]S(=O)(=O)N(C)C)C(C)=C1	REAL250004975829	0	40	-1.0	-45.10	316.12	0.95	-44.15
CN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004975830	0	35	0.0	-51.82	305.21	-2.23	-54.05
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004975831	0	36	0.0	-45.49	279.58	-0.73	-46.22
C#CCC1(C(=O)[N-]S(=O)(=O)N(C)C)CC[NH2+]CC1	REAL250004975832	0	37	0.0	-55.47	297.06	0.19	-55.28
CN(C)S(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)CN1	REAL250004975833	0	31	-1.0	-50.17	279.14	-6.90	-57.07
CN(C)S(=O)(=O)[N-]C(=O)C1NCCC2=NN(C)C=C21	REAL250004975834	0	35	-1.0	-48.63	299.79	-3.12	-51.75
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCOCC2	REAL250004975835	0	40	0.0	-43.20	313.18	-2.09	-45.29
CN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2(C)C	REAL250004975836	0	40	0.0	-74.30	318.98	-2.97	-77.27
CN(C)S(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)ON	REAL250004975837	0	35	-1.0	-50.27	312.29	0.26	-50.01
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C(F)F)CC1	REAL250004975838	0	38	0.0	-56.28	305.81	-1.45	-57.73
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)N(C)C)C2	REAL250004975839	0	37	0.0	-74.06	305.66	-3.50	-77.56
CN(C)S(=O)(=O)[N-]C(=O)C1=C(N)C=C(Cl)S1	REAL250004975840	0	25	-1.0	-45.83	257.87	-1.94	-47.77
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC2=CC=CC=C21	REAL250004975841	0	39	0.0	-53.06	309.69	0.53	-52.53
CN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCC2=CC=CC=C21	REAL250004975841	1	38	-1.0	-51.29	306.51	0.14	-51.15
CC(C1=CC=CC=C1)C(N)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975842	0	37	-1.0	-46.79	310.24	-0.47	-47.26
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004975843	0	36	0.0	-59.81	300.64	-1.44	-61.25
CCC(C1=CC=CC=C1)C(N)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975844	0	40	-1.0	-44.24	331.45	0.17	-44.07
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1[NH3+]	REAL250004975845	0	36	0.0	-41.53	279.29	-1.09	-42.62
CN(C)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004975846	0	36	0.0	-67.52	283.15	-0.14	-67.66
CN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004975847	0	35	-1.0	-47.68	289.90	-3.61	-51.29
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCO1	REAL250004975847	1	36	0.0	-49.02	290.66	-3.14	-52.16
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004975848	0	36	0.0	-48.51	285.20	-1.55	-50.06
COCC1(C(=O)[N-]S(=O)(=O)N(C)C)CCC[NH2+]CC1	REAL250004975849	0	42	0.0	-53.46	313.51	-1.47	-54.93
CN(C)S(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCC1	REAL250004975850	0	42	0.0	-55.75	319.63	0.94	-54.81
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(C1)CCOCC2	REAL250004975851	0	40	0.0	-53.42	312.77	-3.16	-56.58
CN(C)S(=O)(=O)[N-]C(=O)C1(N)CC2(C1)CCOCC2	REAL250004975851	1	39	-1.0	-47.82	309.40	-3.40	-51.22
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004975852	0	33	0.0	-48.32	272.65	-4.04	-52.36
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004975853	0	40	0.0	-71.77	318.42	0.48	-71.29
CN(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004975854	0	31	-1.0	-51.86	273.53	-3.44	-55.30
CN(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004975854	1	32	0.0	-69.38	276.61	-2.06	-71.44
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975855	0	37	0.0	-56.42	293.29	-1.47	-57.89
CN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004975856	0	38	0.0	-57.27	294.64	-0.50	-57.77
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004975857	0	39	0.0	-40.42	307.52	0.07	-40.35
CN(C)S(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004975858	0	27	-1.0	-43.53	252.28	-3.94	-47.47
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004975859	0	39	0.0	-56.35	312.77	-1.00	-57.35
CN(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004975860	0	35	0.0	-57.06	280.35	-1.10	-58.16
CN(C)S(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004975861	0	39	0.0	-81.68	303.08	-1.46	-83.14
CN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004975862	0	36	0.0	-43.81	286.71	-0.75	-44.56
CN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004975863	0	37	0.0	-69.70	291.25	-0.20	-69.90
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCOCC2	REAL250004975864	0	40	0.0	-57.97	313.49	-2.51	-60.48
CN(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(CC1)OC2	REAL250004975865	0	40	0.0	-79.15	311.91	-2.78	-81.93
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004975866	0	35	-1.0	-46.23	297.65	0.35	-45.88
CN(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004975867	0	31	-1.0	-44.78	272.01	-2.82	-47.60
CN(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004975867	1	32	0.0	-43.20	274.41	-1.50	-44.70
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004975868	0	39	0.0	-53.36	297.90	-1.44	-54.80
CN(C)S(=O)(=O)[N-]C(=O)C12C[NH2+]CC1CCCCC2	REAL250004975869	0	42	0.0	-53.22	311.14	-0.21	-53.43
CN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004975870	0	39	0.0	-57.19	289.90	-0.97	-58.16
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1CC2	REAL250004975871	0	42	0.0	-52.64	307.00	0.01	-52.63
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)N(C)C)C[C@@H]2O1	REAL250004975872	0	37	0.0	-37.58	298.46	-2.24	-39.82
CN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004975873	0	39	0.0	-44.13	293.30	-0.86	-44.99
CN(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH3+])(C1)CCC2	REAL250004975874	0	40	0.0	-74.04	310.03	-2.87	-76.91
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CC(F)(F)C2)C1	REAL250004975875	0	36	0.0	-55.52	303.34	-1.29	-56.81
CN(C)S(=O)(=O)[N-]C(=O)C1(N)CC2(CC(F)(F)C2)C1	REAL250004975875	1	35	-1.0	-44.48	306.00	-1.55	-46.03
CN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004975876	0	38	0.0	-52.29	298.96	-1.25	-53.54
CN(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004975877	0	36	0.0	-58.01	285.51	-0.45	-58.46
CN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=C(N)C=C2)CC1	REAL250004975878	0	35	-1.0	-50.40	298.92	0.70	-49.70
CN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004975879	0	36	0.0	-42.90	290.72	0.13	-42.77
CSC(C)C(N)C(=O)[N-]S(=O)(=O)N(C)C	REAL250004975880	0	31	-1.0	-44.66	274.03	-2.81	-47.47
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CSC=C1	REAL250004975881	0	32	0.0	-40.90	288.98	-1.90	-42.80
CN(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CSC=C1	REAL250004975881	1	31	-1.0	-42.74	288.27	-2.18	-44.92
CN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H]1CC2=CC=CC=C2O1	REAL250004975882	0	36	-1.0	-49.34	312.18	-1.93	-51.27
CN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H]1CC2=CC=CC=C2O1	REAL250004975882	1	37	0.0	-51.24	310.96	-1.27	-52.51
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004975883	0	39	0.0	-44.12	293.31	-0.86	-44.98
CN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1[NH3+])C2(C)C	REAL250004975884	0	42	0.0	-58.08	309.40	-0.72	-58.80
CN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004975885	0	32	-1.0	-42.83	276.02	-3.26	-46.09
CN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004975885	1	33	0.0	-54.99	278.20	-1.90	-56.89
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)N(C)C)C=N1	REAL250004975886	0	35	0.0	-68.50	304.94	-2.81	-71.31
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C)=CC(C)=C1C[NH3+]	REAL250004975887	0	38	0.0	-87.50	313.51	-0.47	-87.97
C[NH2+]CC1=C(C)C=C(C(=O)[N-]S(=O)(=O)N(C)C)C=C1C	REAL250004975888	0	41	0.0	-80.70	336.11	1.37	-79.33
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)N(C)C)C1	REAL250004975889	0	36	0.0	-47.14	288.67	-2.86	-50.00
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004975890	0	37	0.0	-41.87	295.64	-1.65	-43.52
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C	REAL250004975891	0	37	0.0	-43.52	295.45	-1.82	-45.34
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004975892	0	31	0.0	-50.31	278.21	-2.62	-52.93
CN(C)S(=O)(=O)[N-]C(=O)C(N)CCC(F)(F)F	REAL250004975892	1	30	-1.0	-46.61	276.71	-3.04	-49.65
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)N=C(CN)S1	REAL250004975893	0	30	-1.0	-52.18	281.50	-4.23	-56.41
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)N=C(C[NH3+])S1	REAL250004975893	1	31	0.0	-78.19	283.69	-3.84	-82.03
CN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCOC2=C1	REAL250004975894	0	37	0.0	-82.02	308.70	-0.68	-82.70
CN(C)S(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004975895	0	31	0.0	-63.39	286.74	-3.71	-67.10
CN(C)S(=O)(=O)[N-]C(=O)CC1=CSC(CN)=N1	REAL250004975895	1	30	-1.0	-54.25	283.39	-4.12	-58.37
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004975896	0	27	-1.0	-47.26	263.63	-4.79	-52.05
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004975896	1	28	0.0	-75.87	266.27	-4.35	-80.22
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004975897	0	32	0.0	-68.00	279.91	-3.45	-71.45
CN(C)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004975897	1	31	-1.0	-46.60	276.41	-3.85	-50.45
CN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004975898	0	41	0.0	-52.31	317.83	0.15	-52.16
CN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004975899	0	40	0.0	-51.04	307.50	-1.02	-52.06
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004975900	0	39	0.0	-71.53	306.07	-0.02	-71.55
CN(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004975901	0	39	0.0	-72.01	315.13	0.28	-71.73
CN(C)S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCC2=NN1C	REAL250004975902	0	36	0.0	-58.04	298.06	-1.40	-59.44
CN(C)S(=O)(=O)[N-]C(=O)C1=C2CNCCC2=NN1C	REAL250004975902	1	35	-1.0	-48.04	295.18	-2.74	-50.78
CN(C)S(=O)(=O)[N-]C(=O)CC1CCNC2=CC=CC=C21	REAL250004975903	0	38	-1.0	-46.87	311.44	0.78	-46.09
CN(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004975904	0	33	0.0	-68.02	275.76	-4.40	-72.42
CN(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004975905	0	36	0.0	-59.65	288.61	-3.81	-63.46
CN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC([NH3+])CCO2	REAL250004975906	0	40	0.0	-82.66	318.28	-2.65	-85.31
CN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CCC[NH2+]2)N=C1	REAL250004975907	0	37	0.0	-59.82	314.57	-1.36	-61.18
CN(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004975908	0	36	0.0	-60.00	284.34	-1.54	-61.54
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)N=C(CC[NH3+])S1	REAL250004975909	0	34	0.0	-83.49	305.24	-3.10	-86.59
CC[NH2+]CC1CCC(C(=O)[N-]S(=O)(=O)N(C)C)CC1	REAL250004975910	0	44	0.0	-72.79	344.81	1.33	-71.46
CN(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]C2(CCC2)CO1	REAL250004975911	0	40	0.0	-64.28	319.90	-0.71	-64.99
CN(C)S(=O)(=O)[N-]C(=O)CC1(CC[NH3+])COCCO1	REAL250004975912	0	40	0.0	-76.80	313.72	-3.31	-80.11
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)SC(C(C)[NH3+])=N1	REAL250004975913	0	34	0.0	-73.86	303.76	-3.11	-76.97
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C)SC(C(C)N)=N1	REAL250004975913	1	33	-1.0	-48.28	300.49	-3.45	-51.73
CN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004975914	0	36	0.0	-55.92	285.53	-0.88	-56.80
CN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+][C@@H]2COC[C@H]2O1	REAL250004975915	0	38	0.0	-69.66	302.95	-3.36	-73.02
CN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CN[C@@H]2COC[C@H]2O1	REAL250004975915	1	37	-1.0	-50.12	301.70	-4.59	-54.71
CN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C2(C1)CCOCC2	REAL250004975916	0	40	0.0	-55.04	310.11	-1.80	-56.84
CN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004975917	0	36	0.0	-57.84	290.16	-1.74	-59.58
CN(C)S(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004975917	1	35	-1.0	-49.33	288.30	-3.01	-52.34
CN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL250004975918	0	35	-2.0	-115.55	305.31	1.78	-113.77
CN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004975919	0	36	0.0	-46.47	288.47	-3.42	-49.89
CN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004975919	1	35	-1.0	-45.45	285.71	-3.97	-49.42
CN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(F)(F)C1	REAL250004975920	0	29	0.0	-43.66	256.34	-3.05	-46.71
CN(C)S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004975920	1	28	-1.0	-40.43	255.81	-3.32	-43.75
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975921	0	36	-1.0	-53.64	318.01	0.25	-53.39
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975921	1	37	0.0	-49.64	319.09	0.54	-49.10
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975922	0	36	-1.0	-57.13	316.01	0.22	-56.91
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975922	1	37	0.0	-49.10	318.15	0.81	-48.29
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004975923	0	33	0.0	-50.17	295.12	0.97	-49.20
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975924	0	35	0.0	-59.32	299.78	1.09	-58.23
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004975925	0	32	0.0	-52.51	292.08	-0.23	-52.74
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975926	0	34	0.0	-44.89	292.61	-0.02	-44.91
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004975927	0	33	0.0	-83.78	299.75	0.31	-83.47
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975928	0	35	0.0	-49.63	306.72	0.79	-48.84
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)C1	REAL250004975929	0	35	0.0	-66.10	309.81	1.47	-64.63
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975930	0	35	0.0	-74.15	309.91	-0.59	-74.74
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004975931	0	35	0.0	-45.99	300.58	0.54	-45.45
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004975932	0	33	0.0	-48.95	294.09	1.48	-47.47
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004975933	0	33	0.0	-51.57	291.70	-0.25	-51.82
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004975934	0	31	0.0	-71.38	283.94	-0.71	-72.09
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004975935	0	35	0.0	-65.45	303.40	1.28	-64.17
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975936	0	27	-1.0	-55.88	258.39	-1.80	-57.68
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975936	1	28	0.0	-50.08	261.61	-1.47	-51.55
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975937	0	33	-1.0	-53.66	294.17	-0.41	-54.07
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975937	1	34	0.0	-47.90	296.56	0.21	-47.69
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975938	0	36	-1.0	-57.12	316.00	0.22	-56.90
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975938	1	37	0.0	-47.54	319.10	0.54	-47.00
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004975939	0	34	0.0	-77.34	305.44	0.08	-77.26
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004975940	0	31	-1.0	-58.94	292.62	-4.89	-63.83
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975941	0	30	-1.0	-56.78	277.38	-1.04	-57.82
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975941	1	31	0.0	-47.89	280.46	-0.71	-48.60
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975942	0	28	0.0	-47.20	262.62	-0.17	-47.37
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975943	0	36	-1.0	-53.34	309.94	0.40	-52.94
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004975944	0	34	-1.0	-55.00	300.42	0.16	-54.84
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004975944	1	35	0.0	-51.45	304.33	0.36	-51.09
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004975945	0	37	0.0	-79.67	326.93	0.86	-78.81
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975946	0	31	0.0	-60.14	284.16	0.37	-59.77
CC(N)(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N)C1CC1	REAL250004975947	0	34	-1.0	-57.54	302.80	0.49	-57.05
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N)C1CC1	REAL250004975947	1	35	0.0	-50.86	306.45	0.84	-50.02
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975948	0	31	0.0	-46.41	279.60	-0.64	-47.05
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975949	0	36	-1.0	-53.97	316.46	0.39	-53.58
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975949	1	37	0.0	-47.77	317.41	0.65	-47.12
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004975950	0	32	0.0	-60.08	284.65	0.52	-59.56
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004975951	0	32	0.0	-71.98	299.85	-3.64	-75.62
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004975951	1	31	-1.0	-54.07	296.55	-4.05	-58.12
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004975952	0	35	0.0	-45.44	315.98	2.23	-43.21
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004975953	0	35	0.0	-56.70	315.85	1.94	-54.76
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975954	0	34	0.0	-43.55	301.47	1.19	-42.36
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975955	0	37	0.0	-56.66	323.01	1.76	-54.90
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004975956	0	32	0.0	-43.56	294.30	1.39	-42.17
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975957	0	27	-1.0	-55.90	258.39	-1.79	-57.69
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975957	1	28	0.0	-50.08	261.63	-1.46	-51.54
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975958	0	33	-1.0	-52.10	292.00	-0.11	-52.21
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975958	1	34	0.0	-49.45	293.12	0.20	-49.25
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004975959	0	32	0.0	-46.40	285.80	0.66	-45.74
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975960	0	27	-1.0	-55.68	258.41	-1.78	-57.46
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975960	1	28	0.0	-49.55	261.60	-1.47	-51.02
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975961	0	33	-1.0	-57.50	292.20	-0.44	-57.94
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975961	1	34	0.0	-48.46	295.25	-0.11	-48.57
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975962	0	36	-1.0	-56.65	311.47	0.54	-56.11
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975962	1	37	0.0	-47.99	314.58	0.85	-47.14
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004975963	0	35	0.0	-43.83	304.83	1.55	-42.28
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975964	0	31	0.0	-45.51	284.29	0.68	-44.83
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004975965	0	32	0.0	-69.72	288.76	-0.29	-70.01
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975966	0	33	-1.0	-53.24	300.79	-0.25	-53.49
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975966	1	34	0.0	-48.20	301.93	0.05	-48.15
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004975967	0	29	-1.0	-54.67	283.84	-0.66	-55.33
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004975967	1	30	0.0	-44.43	286.59	0.56	-43.87
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975968	0	31	0.0	-46.34	279.51	0.34	-46.00
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975969	0	36	-1.0	-56.75	320.33	0.50	-56.25
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975969	1	37	0.0	-48.13	323.42	0.83	-47.30
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975970	0	31	0.0	-66.36	279.83	-0.82	-67.18
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975971	0	31	0.0	-46.41	279.59	-0.64	-47.05
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975972	0	31	0.0	-48.65	279.59	-0.64	-49.29
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975973	0	37	0.0	-46.27	311.77	0.78	-45.49
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004975974	0	31	-1.0	-54.36	284.23	-0.46	-54.82
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004975974	1	32	0.0	-53.22	286.14	-0.16	-53.38
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004975975	0	32	-1.0	-54.58	291.68	-2.23	-56.81
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CCC[NH2+]1	REAL250004975976	0	35	0.0	-49.17	303.96	1.29	-47.88
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004975977	0	32	-1.0	-55.20	291.69	-2.23	-57.43
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004975978	0	32	0.0	-68.35	296.24	-1.03	-69.38
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975979	0	37	0.0	-68.37	318.03	0.26	-68.11
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975980	0	34	0.0	-68.24	301.91	0.02	-68.22
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975981	0	34	0.0	-63.96	294.51	-0.33	-64.29
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975982	0	30	-1.0	-56.37	277.35	-1.05	-57.42
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975982	1	31	0.0	-49.56	280.44	-0.72	-50.28
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004975983	0	35	0.0	-46.67	305.34	1.11	-45.56
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975984	0	31	-1.0	-52.58	292.27	-2.79	-55.37
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)C[NH2+]C1	REAL250004975985	0	32	0.0	-59.83	287.18	0.23	-59.60
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975986	0	30	0.0	-47.20	290.04	1.17	-46.03
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975986	1	29	-1.0	-56.32	287.03	-0.20	-56.52
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975987	0	37	0.0	-44.73	323.57	2.12	-42.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CCC1	REAL250004975988	0	35	0.0	-48.97	301.23	1.56	-47.41
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975989	0	34	0.0	-44.60	301.22	1.17	-43.43
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975990	0	37	0.0	-44.24	322.73	1.93	-42.31
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975991	0	35	0.0	-42.48	311.16	1.90	-40.58
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004975992	0	35	0.0	-69.98	304.94	1.32	-68.66
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004975993	0	33	0.0	-68.56	295.58	0.11	-68.45
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004975993	1	32	-1.0	-59.53	292.42	-1.25	-60.78
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004975994	0	35	0.0	-47.61	304.40	0.47	-47.14
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004975995	0	34	-1.0	-53.36	311.44	0.47	-52.89
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004975995	1	35	0.0	-47.90	311.89	0.83	-47.07
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004975996	0	34	-1.0	-56.59	303.12	0.27	-56.32
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004975996	1	35	0.0	-48.67	308.33	0.61	-48.06
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975997	0	34	0.0	-61.39	301.60	1.06	-60.33
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004975998	0	34	0.0	-44.88	296.74	1.13	-43.75
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004975999	0	32	0.0	-71.06	288.18	-0.32	-71.38
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004976000	0	29	-1.0	-50.74	281.92	-0.83	-51.57
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004976000	1	30	0.0	-44.30	286.39	0.54	-43.76
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004976001	0	35	0.0	-47.19	300.43	1.37	-45.82
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004976002	0	31	-1.0	-58.95	292.62	-4.89	-63.84
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004976003	0	33	0.0	-46.02	291.66	-2.08	-48.10
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CC1	REAL250004976004	0	32	0.0	-51.10	289.88	1.27	-49.83
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CC1	REAL250004976005	0	34	-1.0	-53.25	302.20	0.62	-52.63
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004976006	0	36	-1.0	-58.33	307.79	0.10	-58.23
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004976006	1	37	0.0	-50.80	310.16	0.48	-50.32
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004976007	0	35	0.0	-52.14	304.61	0.23	-51.91
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004976008	0	32	-1.0	-54.70	292.96	0.03	-54.67
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004976008	1	33	0.0	-49.96	296.29	0.30	-49.66
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004976009	0	28	-1.0	-59.51	271.43	-0.38	-59.89
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004976010	0	35	0.0	-60.34	303.63	0.49	-59.85
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004976011	0	33	0.0	-70.67	301.04	0.41	-70.26
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004976012	0	28	-1.0	-58.90	271.42	-0.38	-59.28
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004976013	0	31	-1.0	-54.99	291.77	-2.73	-57.72
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004976014	0	37	0.0	-47.79	314.70	0.67	-47.12
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004976015	0	37	0.0	-44.10	312.19	0.76	-43.34
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004976016	0	34	0.0	-45.35	298.04	0.16	-45.19
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004976017	0	34	0.0	-47.69	298.04	0.16	-47.53
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C#N	REAL250004976018	0	34	-1.0	-52.72	314.11	-1.82	-54.54
N#CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004976019	0	29	0.0	-67.30	272.79	-0.75	-68.05
CC1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C#N)CC([NH3+])C1	REAL250004976020	0	35	0.0	-72.60	307.99	0.23	-72.37
CCCCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004976021	0	44	0.0	-46.45	340.70	1.36	-45.09
CCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004976022	0	37	-1.0	-48.30	304.33	-0.31	-48.61
CCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004976022	1	38	0.0	-43.74	307.43	0.01	-43.73
CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004976023	0	37	-1.0	-45.04	306.35	-0.27	-45.31
CCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004976023	1	38	0.0	-43.77	307.43	0.01	-43.76
CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004976024	0	43	0.0	-41.20	333.03	-0.32	-41.52
CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC	REAL250004976025	0	38	0.0	-41.45	307.86	0.36	-41.09
CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004976026	0	45	0.0	-41.65	344.65	1.98	-39.67
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC	REAL250004976027	0	38	0.0	-41.47	307.87	0.36	-41.11
CCCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004976028	0	40	0.0	-73.28	313.85	1.05	-72.23
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004976029	0	39	0.0	-37.64	309.80	1.74	-35.90
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004976030	0	37	0.0	-72.26	304.19	0.46	-71.80
CCCCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC1CC2	REAL250004976031	0	42	-1.0	-52.20	322.20	0.99	-51.21
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004976031	1	43	0.0	-51.00	324.85	1.34	-49.66
CCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004976032	0	39	0.0	-48.59	306.78	1.59	-47.00
CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1F	REAL250004976033	0	35	-1.0	-48.56	307.91	0.84	-47.72
CCCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004976034	0	37	0.0	-48.29	297.97	1.25	-47.04
CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004976035	0	32	-1.0	-52.43	285.32	-0.26	-52.69
CCCCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004976036	0	43	0.0	-46.49	336.17	0.94	-45.55
CCCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004976037	0	37	0.0	-47.10	298.44	1.05	-46.05
CCCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004976038	0	40	0.0	-65.89	315.37	1.99	-63.90
CCCCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004976039	0	43	0.0	-76.62	341.74	1.72	-74.90
CCCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CS1	REAL250004976040	0	34	-1.0	-48.34	311.08	-1.38	-49.72
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC	REAL250004976041	0	41	0.0	-41.52	329.37	1.14	-40.38
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004976042	0	41	0.0	-47.32	341.83	0.40	-46.92
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004976043	0	33	0.0	-82.07	301.39	0.14	-81.93
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC	REAL250004976044	0	41	0.0	-41.51	329.36	1.14	-40.37
CCCCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004976045	0	40	0.0	-62.97	327.14	1.58	-61.39
CCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004976046	0	39	0.0	-59.56	316.19	1.75	-57.81
CCCCS(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004976047	0	45	0.0	-69.14	344.44	2.55	-66.59
CCCCS(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004976048	0	45	0.0	-71.41	344.62	2.58	-68.83
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004976049	0	35	0.0	-81.28	315.65	-1.39	-82.67
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)N)=N1	REAL250004976049	1	34	-1.0	-53.49	312.37	-1.74	-55.23
CCCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004976050	0	37	0.0	-39.71	309.42	1.49	-38.22
CCCCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004976051	0	43	0.0	-62.71	327.33	2.24	-60.47
CCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004976052	0	37	0.0	-73.05	298.07	1.60	-71.45
CCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCCCC1	REAL250004976053	0	44	-1.0	-49.94	335.25	1.30	-48.64
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004976053	1	45	0.0	-44.72	337.17	2.06	-42.66
CCCCS(=O)(=O)[N-]C(=O)CC1CNC2=CC=CC=C21	REAL250004976054	0	39	-1.0	-47.08	328.63	2.63	-44.45
CCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004976055	0	41	0.0	-50.05	316.12	0.14	-49.91
CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004976056	0	42	0.0	-40.84	316.76	0.83	-40.01
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004976057	0	39	0.0	-82.87	325.99	1.18	-81.69
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNCC2=N1	REAL250004976057	1	38	-1.0	-55.08	322.83	-0.21	-55.29
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004976058	0	39	0.0	-59.63	310.06	0.89	-58.74
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)CCCC	REAL250004976059	0	38	-1.0	-46.48	335.97	0.06	-46.42
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC	REAL250004976059	1	39	0.0	-38.01	336.69	0.40	-37.61
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004976060	0	38	-1.0	-47.73	324.43	2.38	-45.35
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004976061	0	40	0.0	-91.21	333.16	2.20	-89.01
CCCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004976062	0	43	0.0	-56.02	336.21	0.70	-55.32
CCCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004976063	0	40	0.0	-52.17	324.28	0.03	-52.14
CCCCS(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004976064	0	38	-1.0	-49.19	331.48	0.52	-48.67
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004976064	1	39	0.0	-55.90	332.59	0.83	-55.07
CCCCS(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004976065	0	36	-1.0	-45.18	306.10	-2.39	-47.57
CCCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004976066	0	41	0.0	-52.01	316.27	0.93	-51.08
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004976067	0	44	0.0	-39.28	325.79	1.05	-38.23
CCCCS(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004976068	0	35	-1.0	-46.52	310.01	-0.27	-46.79
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004976068	1	36	0.0	-50.81	311.14	0.04	-50.77
CCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004976069	0	39	0.0	-67.50	308.76	0.37	-67.13
CCCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004976070	0	40	0.0	-50.64	318.77	2.01	-48.63
CCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004976071	0	39	0.0	-45.95	307.45	2.06	-43.89
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC[NH2+]C	REAL250004976072	0	42	0.0	-47.15	344.38	3.56	-43.59
CCCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004976073	0	33	0.0	-77.35	293.01	-0.85	-78.20
CCCCS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004976073	1	32	-1.0	-53.61	289.55	-1.25	-54.86
CCCCS(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004976074	0	32	-1.0	-48.11	280.19	-0.77	-48.88
CCCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004976075	0	39	0.0	-75.43	338.46	0.93	-74.50
CCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004976076	0	36	0.0	-68.96	298.45	-1.30	-70.26
CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004976077	0	37	0.0	-83.48	309.17	0.52	-82.96
CCCCS(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004976078	0	39	-1.0	-50.27	316.29	0.79	-49.48
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004976078	1	40	0.0	-52.83	319.54	1.06	-51.77
CCCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004976079	0	38	0.0	-81.24	320.63	2.18	-79.06
CCCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004976080	0	44	0.0	-46.51	332.73	1.13	-45.38
CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004976081	0	39	0.0	-56.25	313.07	1.43	-54.82
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004976082	0	43	0.0	-72.54	343.75	2.92	-69.62
CCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004976083	0	36	0.0	-62.91	296.97	0.77	-62.14
CCCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004976084	0	37	0.0	-51.09	300.69	-2.04	-53.13
CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004976085	0	38	-1.0	-44.43	322.74	-1.60	-46.03
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004976086	0	39	0.0	-67.72	312.45	0.41	-67.31
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004976087	0	39	0.0	-45.90	301.58	0.39	-45.51
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004976088	0	39	0.0	-56.96	305.94	0.19	-56.77
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004976089	0	42	0.0	-46.51	318.69	0.95	-45.56
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004976090	0	39	0.0	-68.83	313.32	0.47	-68.36
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004976091	0	39	0.0	-63.25	312.84	1.47	-61.78
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004976092	0	35	-1.0	-50.79	302.24	1.37	-49.42
CCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004976093	0	38	0.0	-59.00	303.34	1.52	-57.48
CCCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004976094	0	40	0.0	-37.27	324.94	2.34	-34.93
CCCCS(=O)(=O)[N-]C(=O)C(C)N1CCNCC1=O	REAL250004976095	0	39	-1.0	-58.88	320.24	-0.59	-59.47
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)N1C=C(N)C=N1	REAL250004976096	0	38	-1.0	-48.99	324.70	-0.14	-49.13
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)N1C=CC(N)=N1	REAL250004976097	0	38	-1.0	-48.11	324.47	0.85	-47.26
CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004976098	0	41	0.0	-46.74	315.31	0.18	-46.56
CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004976099	0	40	0.0	-42.20	316.32	1.59	-40.61
CCCCS(=O)(=O)[N-]C(=O)C1CNCCS1(=O)=O	REAL250004976100	0	35	-1.0	-61.72	306.92	-3.69	-65.41
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004976101	0	40	0.0	-47.79	325.03	-0.17	-47.96
CCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004976102	0	37	0.0	-64.09	299.51	-0.62	-64.71
CCCCS(=O)(=O)[N-]C(=O)C1CC2=C(C)C=CC=C2N1	REAL250004976103	0	39	-1.0	-50.10	330.23	2.81	-47.29
CCCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004976104	0	40	0.0	-71.62	326.68	2.12	-69.50
CCCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004976105	0	38	0.0	-61.39	307.88	-0.71	-62.10
CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004976106	0	40	0.0	-57.33	310.41	-0.50	-57.83
CCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004976107	0	34	0.0	-47.00	280.03	-0.89	-47.89
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CCCC	REAL250004976108	0	32	-1.0	-46.51	295.54	-0.50	-47.01
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004976109	0	36	0.0	-80.28	310.60	-0.20	-80.48
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(CN)O1	REAL250004976109	1	35	-1.0	-52.01	307.13	-0.60	-52.61
CCCCS(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004976110	0	41	0.0	-48.87	330.48	-1.40	-50.27
CCCCS(=O)(=O)[N-]C(=O)C1(COC)CNCCO1	REAL250004976110	1	40	-1.0	-48.85	327.40	-2.76	-51.61
CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004976111	0	36	0.0	-45.99	304.85	-0.76	-46.75
CCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004976112	0	39	0.0	-52.85	325.86	2.25	-50.60
CCCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004976113	0	40	0.0	-58.63	323.86	2.02	-56.61
CCCCS(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004976114	0	43	0.0	-40.27	319.33	0.31	-39.96
CCCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004976115	0	31	-1.0	-50.55	280.15	-4.80	-55.35
CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004976115	1	32	0.0	-55.77	283.61	-4.41	-60.18
CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004976116	0	33	0.0	-58.13	288.62	-0.53	-58.66
CCCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004976117	0	40	0.0	-57.24	313.59	1.70	-55.54
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCCC	REAL250004976118	0	40	0.0	-53.77	327.59	1.98	-51.79
CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004976119	0	42	0.0	-68.00	319.51	0.92	-67.08
CCCCS(=O)(=O)[N-]C(=O)CCC1=C(N)C=NN1C	REAL250004976120	0	38	-1.0	-47.04	328.32	-0.11	-47.15
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004976121	0	39	0.0	-53.27	313.34	1.31	-51.96
CCCCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004976122	0	39	0.0	-89.25	335.05	-0.32	-89.57
CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004976123	0	41	0.0	-88.18	338.58	1.79	-86.39
CCCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004976124	0	37	0.0	-35.09	288.95	1.99	-33.10
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004976125	0	37	0.0	-59.15	292.32	0.85	-58.30
CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004976126	0	37	0.0	-47.67	298.71	1.55	-46.12
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004976127	0	35	0.0	-85.84	317.53	-1.30	-87.14
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004976128	0	32	-1.0	-54.26	284.05	0.89	-53.37
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004976129	0	32	-1.0	-54.90	283.93	0.91	-53.99
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004976130	0	36	0.0	-86.69	309.77	1.07	-85.62
CCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004976131	0	38	-1.0	-48.60	325.11	1.43	-47.17
CCCCS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004976132	0	37	-1.0	-47.74	303.17	-0.04	-47.78
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004976132	1	38	0.0	-45.36	306.47	0.28	-45.08
CCCCS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004976133	0	32	-1.0	-47.83	283.42	-5.44	-53.27
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004976134	0	32	-1.0	-49.94	279.33	1.19	-48.75
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004976135	0	39	-1.0	-49.51	327.65	1.78	-47.73
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004976135	1	40	0.0	-39.58	329.94	3.14	-36.44
CCCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004976136	0	41	0.0	-43.52	320.95	1.87	-41.65
CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004976137	0	35	-1.0	-47.38	303.66	0.67	-46.71
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004976138	0	42	0.0	-42.49	345.72	2.60	-39.89
CCCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004976139	0	41	0.0	-75.51	336.76	1.12	-74.39
CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004976140	0	37	-1.0	-45.01	298.27	-0.12	-45.13
CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004976141	0	39	0.0	-40.30	324.53	1.84	-38.46
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004976142	0	36	0.0	-76.52	309.78	1.05	-75.47
CCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004976143	0	38	0.0	-73.01	315.26	0.34	-72.67
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004976144	0	35	-1.0	-54.82	301.82	1.66	-53.16
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004976145	0	35	-1.0	-55.90	301.70	1.68	-54.22
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004976146	0	35	-1.0	-50.14	306.43	1.49	-48.65
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004976147	0	35	-1.0	-50.23	306.43	1.48	-48.75
CCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004976148	0	39	0.0	-63.23	309.51	1.46	-61.77
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004976149	0	36	-1.0	-55.43	308.92	2.22	-53.21
CCCCS(=O)(=O)[N-]C(=O)C(C)(N)CCC	REAL250004976150	0	37	-1.0	-49.31	303.10	-0.29	-49.60
CCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])CCC	REAL250004976150	1	38	0.0	-48.02	305.72	0.13	-47.89
CCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004976151	0	40	0.0	-65.38	318.68	2.09	-63.29
CCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004976152	0	33	0.0	-65.51	288.18	-4.17	-69.68
CCCCS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004976152	1	32	-1.0	-45.53	284.88	-4.57	-50.10
CCCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004976153	0	38	0.0	-62.78	305.26	-1.38	-64.16
CCCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004976154	0	39	0.0	-59.45	305.95	0.22	-59.23
CCCCS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004976155	0	35	-1.0	-45.61	304.23	1.91	-43.70
CCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004976156	0	38	0.0	-51.80	311.36	1.23	-50.57
CCCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004976157	0	40	0.0	-51.85	310.74	-0.46	-52.31
CCCCS(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004976158	0	35	-1.0	-49.06	310.43	-0.35	-49.41
CCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004976158	1	36	0.0	-47.47	313.51	-0.02	-47.49
CCCCS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004976159	0	35	-1.0	-49.84	303.69	0.67	-49.17
CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004976160	0	35	-1.0	-49.05	310.43	-0.35	-49.40
CCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004976160	1	36	0.0	-47.48	313.51	-0.02	-47.50
CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC	REAL250004976161	0	37	-1.0	-44.80	301.83	0.05	-44.75
CCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004976161	1	38	0.0	-44.30	302.90	0.34	-43.96
CCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004976162	0	42	0.0	-68.07	331.78	2.17	-65.90
CCCCS(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004976163	0	39	-1.0	-52.29	323.45	2.13	-50.16
CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004976163	1	40	0.0	-42.33	324.06	3.68	-38.65
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004976164	0	34	0.0	-64.00	283.91	-0.54	-64.54
CCCCS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004976164	1	33	-1.0	-51.12	280.74	-1.90	-53.02
CCCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004976165	0	38	-1.0	-48.58	325.10	1.43	-47.15
CCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004976166	0	42	0.0	-70.71	331.94	2.20	-68.51
CCCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004976167	0	40	0.0	-69.96	326.07	1.10	-68.86
CCCCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004976168	0	30	-1.0	-43.10	271.43	-1.40	-44.50
CCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004976168	1	31	0.0	-40.49	274.71	0.01	-40.48
CCCCS(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250004976169	0	35	-1.0	-49.22	299.36	-2.51	-51.73
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004976169	1	36	0.0	-46.63	302.45	-2.18	-48.81
CCCCC(N)C(=O)[N-]S(=O)(=O)CCCC	REAL250004976170	0	37	-1.0	-48.13	308.69	-0.03	-48.16
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC	REAL250004976170	1	38	0.0	-44.40	311.77	0.30	-44.10
CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004976171	0	35	-1.0	-49.83	303.67	0.67	-49.16
CCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004976172	0	39	0.0	-49.89	309.45	1.44	-48.45
CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004976173	0	39	0.0	-59.38	325.79	1.48	-57.90
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004976174	0	39	0.0	-53.82	305.57	1.12	-52.70
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004976175	0	39	0.0	-43.53	305.55	1.37	-42.16
CCCCS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004976176	0	39	0.0	-50.13	306.98	1.76	-48.37
CCCCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1Cl	REAL250004976177	0	32	-1.0	-53.38	296.56	1.37	-52.01
CCCCS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004976178	0	42	0.0	-65.27	346.84	2.56	-62.71
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004976179	0	32	-1.0	-48.52	289.48	1.01	-47.51
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004976180	0	39	0.0	-77.00	312.45	0.42	-76.58
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004976181	0	39	0.0	-59.39	305.93	0.22	-59.17
CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004976182	0	38	0.0	-41.18	303.02	0.11	-41.07
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004976183	0	31	-1.0	-51.64	278.91	-0.01	-51.65
CCCCS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004976184	0	33	-1.0	-46.92	280.71	-2.70	-49.62
CCCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004976185	0	37	0.0	-39.80	300.88	-0.66	-40.46
CCCCS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004976185	1	36	-1.0	-50.14	300.32	-1.76	-51.90
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004976186	0	33	-1.0	-46.40	280.01	-2.75	-49.15
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004976187	0	28	-1.0	-51.77	270.35	-0.95	-52.72
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004976188	0	31	-1.0	-55.93	292.56	-2.45	-58.38
CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004976188	1	32	0.0	-80.63	296.02	-2.06	-82.69
CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004976189	0	38	0.0	-62.28	306.36	-0.27	-62.55
CCCCS(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004976190	0	31	-1.0	-46.92	288.40	-0.75	-47.67
CCCCS(=O)(=O)[N-]C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004976191	0	39	-1.0	-48.93	328.34	1.77	-47.16
CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004976192	0	42	0.0	-42.47	345.75	2.59	-39.88
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(N)S1	REAL250004976193	0	31	-1.0	-51.34	287.42	-0.38	-51.72
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004976194	0	39	0.0	-43.02	331.10	0.82	-42.20
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1Cl	REAL250004976195	0	32	-1.0	-54.04	296.44	1.37	-52.67
C=CCC1(C(=O)[N-]S(=O)(=O)CCCC)CCC[NH2+]1	REAL250004976196	0	40	0.0	-44.61	321.68	2.54	-42.07
CCCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004976197	0	45	0.0	-50.71	331.95	1.48	-49.23
CCCCS(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004976198	0	36	-1.0	-58.55	307.10	-1.87	-60.42
CCCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004976199	0	39	0.0	-38.45	303.76	1.44	-37.01
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004976200	0	33	-1.0	-56.35	292.68	-0.71	-57.06
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004976201	0	39	-1.0	-55.16	321.36	2.94	-52.22
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004976202	0	33	0.0	-80.04	292.71	-0.84	-80.88
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004976202	1	32	-1.0	-53.46	289.24	-1.24	-54.70
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004976203	0	40	0.0	-59.68	323.98	3.36	-56.32
CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004976204	0	37	0.0	-44.71	296.90	1.06	-43.65
CCCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004976205	0	33	0.0	-56.47	279.78	0.02	-56.45
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004976206	0	38	0.0	-60.92	304.82	-1.69	-62.61
CCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004976207	0	40	0.0	-42.04	328.71	0.49	-41.55
CCCCS(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004976208	0	42	0.0	-61.34	342.55	-2.17	-63.51
CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004976209	0	42	0.0	-42.49	345.73	2.60	-39.89
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004976210	0	32	-1.0	-44.65	285.11	1.26	-43.39
CCCCS(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004976211	0	42	0.0	-37.81	334.96	2.38	-35.43
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004976212	0	40	0.0	-78.81	329.92	3.11	-75.70
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004976213	0	40	0.0	-70.71	324.31	3.05	-67.66
CCCCS(=O)(=O)[N-]C(=O)C(N)CC1CCCCC1	REAL250004976214	0	44	-1.0	-45.19	348.00	1.64	-43.55
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004976214	1	45	0.0	-44.09	349.06	1.91	-42.18
CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1C	REAL250004976215	0	38	-1.0	-46.64	316.53	1.68	-44.96
CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(C)C=C1	REAL250004976216	0	38	-1.0	-47.80	325.08	1.34	-46.46
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004976217	0	37	0.0	-59.05	303.80	1.13	-57.92
CCCCS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004976218	0	31	-1.0	-46.74	276.45	-1.19	-47.93
CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004976219	0	38	0.0	-68.29	297.21	-0.10	-68.39
CCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004976220	0	37	0.0	-58.95	305.82	1.33	-57.62
CCCCS(=O)(=O)[N-]C(=O)CCC1=CN=C(N)S1	REAL250004976221	0	34	-1.0	-48.32	312.79	0.60	-47.72
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004976222	0	36	0.0	-71.09	300.93	0.83	-70.26
CCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004976223	0	40	0.0	-46.50	325.81	2.41	-44.09
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004976224	0	34	0.0	-69.22	300.11	-1.73	-70.95
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004976224	1	33	-1.0	-45.59	296.65	-2.13	-47.72
CCCCS(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004976225	0	32	-1.0	-48.11	284.23	-0.14	-48.25
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004976226	0	32	-1.0	-58.08	287.42	-0.66	-58.74
CCCCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004976227	0	35	-1.0	-52.86	300.06	1.51	-51.35
CCCCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004976228	0	44	0.0	-38.98	339.14	2.43	-36.55
CCCCS(=O)(=O)[N-]C(=O)C(NC)C1=CN(C)N=C1	REAL250004976229	0	38	-1.0	-52.02	330.51	-0.75	-52.77
CCCCS(=O)(=O)[N-]C(=O)C([NH2+]C)C1=CN(C)N=C1	REAL250004976229	1	39	0.0	-44.69	329.67	0.48	-44.21
CCCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004976230	0	40	0.0	-61.09	323.65	-0.29	-61.38
CCCCS(=O)(=O)[N-]C(=O)C(N)CC(C)CC	REAL250004976231	0	40	-1.0	-45.14	324.57	0.38	-44.76
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004976231	1	41	0.0	-43.78	325.66	0.68	-43.10
CCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004976232	0	38	0.0	-40.49	311.92	1.58	-38.91
CCCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250004976233	0	36	-1.0	-49.98	318.01	-1.44	-51.42
CCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]CCC	REAL250004976234	0	38	0.0	-39.51	311.02	1.42	-38.09
CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004976235	0	31	-1.0	-51.28	291.31	-2.42	-53.70
CCCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004976236	0	37	0.0	-69.03	303.80	0.03	-69.00
CCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004976237	0	39	0.0	-56.68	308.21	1.33	-55.35
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004976238	0	35	0.0	-84.62	309.33	-2.54	-87.16
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004976239	0	34	0.0	-64.00	283.91	-0.54	-64.54
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004976239	1	33	-1.0	-51.26	280.73	-1.90	-53.16
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004976240	0	31	-1.0	-55.76	279.96	-0.12	-55.88
CCCCS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004976241	0	40	0.0	-38.02	331.36	3.00	-35.02
CCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004976242	0	37	0.0	-44.91	297.92	-0.78	-45.69
CCCCS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004976242	1	36	-1.0	-45.77	294.84	-2.14	-47.91
CCCCS(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004976243	0	36	-1.0	-51.08	308.37	1.90	-49.18
CCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004976244	0	39	0.0	-65.40	315.70	1.54	-63.86
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004976245	0	37	0.0	-81.44	312.86	2.34	-79.10
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004976246	0	30	-1.0	-54.15	274.67	-1.99	-56.14
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CCCC	REAL250004976247	0	38	-1.0	-47.91	321.50	0.53	-47.38
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC	REAL250004976247	1	39	0.0	-44.92	324.59	0.86	-44.06
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004976248	0	34	0.0	-63.99	283.91	-0.54	-64.53
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004976248	1	33	-1.0	-51.27	280.73	-1.90	-53.17
CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004976249	0	41	0.0	-39.84	316.43	0.59	-39.25
CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004976250	0	39	0.0	-54.87	305.49	1.22	-53.65
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004976251	0	35	-1.0	-48.47	303.04	1.58	-46.89
CCCCS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004976252	0	43	0.0	-61.58	347.39	1.80	-59.78
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004976253	0	36	-1.0	-55.66	308.94	2.21	-53.45
CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004976254	0	39	0.0	-48.42	304.61	1.53	-46.89
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004976255	0	31	-1.0	-57.40	279.82	-0.98	-58.38
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004976256	0	36	0.0	-42.93	301.28	1.10	-41.83
CCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004976257	0	39	0.0	-69.59	303.16	1.22	-68.37
CCCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004976258	0	39	0.0	-40.48	313.16	1.56	-38.92
CCCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004976259	0	39	0.0	-54.58	302.86	1.30	-53.28
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004976260	0	35	0.0	-68.27	305.11	-0.78	-69.05
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004976260	1	34	-1.0	-48.91	301.65	-1.18	-50.09
CCCCS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004976261	0	38	0.0	-66.03	315.50	1.43	-64.60
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004976262	0	38	0.0	-84.13	330.83	-1.78	-85.91
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004976263	0	39	0.0	-85.40	327.45	1.79	-83.61
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004976264	0	36	-1.0	-54.26	306.88	2.16	-52.10
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004976265	0	34	-1.0	-56.04	299.92	-0.14	-56.18
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC)=C1	REAL250004976266	0	35	-1.0	-54.33	303.96	1.81	-52.52
CCCCS(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004976267	0	40	-1.0	-48.34	326.26	0.49	-47.85
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004976267	1	41	0.0	-44.54	329.34	0.82	-43.72
CCCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004976268	0	39	0.0	-55.68	308.55	0.26	-55.42
CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004976269	0	40	0.0	-60.83	308.14	1.58	-59.25
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004976270	0	41	0.0	-39.86	316.43	0.59	-39.27
CCCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004976271	0	42	0.0	-38.77	333.49	2.08	-36.69
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004976272	0	30	-1.0	-42.38	270.24	-1.36	-43.74
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004976272	1	31	0.0	-39.35	274.93	0.04	-39.31
CCCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004976273	0	43	0.0	-58.31	337.36	2.84	-55.47
CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004976274	0	32	-1.0	-47.82	283.43	-5.44	-53.26
CCCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004976275	0	38	-1.0	-47.94	309.37	0.26	-47.68
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004976275	1	39	0.0	-51.85	312.53	0.50	-51.35
CCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004976276	0	41	-1.0	-47.87	320.28	0.97	-46.90
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004976276	1	42	0.0	-50.59	321.21	1.16	-49.43
CCCCS(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004976277	0	37	-1.0	-48.29	300.75	0.00	-48.29
CCCCS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004976278	0	36	-1.0	-43.38	301.76	-2.16	-45.54
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004976278	1	37	0.0	-45.06	303.50	-1.84	-46.90
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004976279	0	37	0.0	-43.56	318.31	1.62	-41.94
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004976280	0	41	0.0	-41.15	321.03	0.74	-40.41
CCCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004976281	0	42	0.0	-57.81	332.01	2.45	-55.36
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004976282	0	39	0.0	-89.16	331.28	1.85	-87.31
CCCCS(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC	REAL250004976283	0	37	-1.0	-49.16	323.10	-0.74	-49.90
CCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004976283	1	38	0.0	-54.25	324.24	-0.44	-54.69
CCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004976284	0	34	-1.0	-46.62	298.73	-1.53	-48.15
CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004976285	0	42	0.0	-63.46	331.64	1.28	-62.18
CCCCS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004976286	0	36	-1.0	-53.15	308.66	-0.03	-53.18
CCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004976287	0	34	0.0	-39.42	280.03	-2.64	-42.06
CCCCS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004976288	0	34	-1.0	-47.84	280.03	-2.04	-49.88
CCCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004976288	1	35	0.0	-42.97	279.98	-0.62	-43.59
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004976289	0	36	0.0	-40.27	300.82	-2.08	-42.35
CCCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004976290	0	37	0.0	-58.79	300.60	1.51	-57.28
CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004976291	0	38	0.0	-43.38	319.52	-0.36	-43.74
CCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004976292	0	38	-1.0	-50.03	304.74	0.12	-49.91
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004976292	1	39	0.0	-52.73	306.85	0.42	-52.31
CCCCS(=O)(=O)[N-]C(=O)C1=C(N)C(C)=NS1	REAL250004976293	0	31	-1.0	-48.12	285.70	-0.72	-48.84
CCCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004976294	0	39	0.0	-59.23	308.33	0.94	-58.29
CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004976295	0	35	0.0	-43.16	300.60	-2.32	-45.48
CCCCS(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004976295	1	34	-1.0	-43.14	297.13	-2.72	-45.86
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004976296	0	42	0.0	-61.23	316.86	1.48	-59.75
CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004976297	0	35	0.0	-75.69	304.79	-0.75	-76.44
CCCCS(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004976298	0	31	-1.0	-43.17	281.61	-1.09	-44.26
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CN)S1	REAL250004976299	0	34	-1.0	-49.20	310.01	-1.65	-50.85
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004976299	1	35	0.0	-77.56	313.47	-1.24	-78.80
CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004976300	0	40	0.0	-54.89	318.47	-0.78	-55.67
CCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004976301	0	42	0.0	-57.85	332.01	2.45	-55.40
CCCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004976302	0	41	-1.0	-45.63	321.14	0.54	-45.09
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004976302	1	42	0.0	-51.79	330.40	0.92	-50.87
CCCCS(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004976303	0	36	-1.0	-48.77	306.00	0.42	-48.35
CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004976304	0	38	0.0	-74.06	316.16	-1.48	-75.54
CCCCS(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004976305	0	36	-1.0	-44.85	304.52	-2.03	-46.88
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004976305	1	37	0.0	-55.55	307.91	-1.74	-57.29
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004976306	0	42	0.0	-58.27	319.63	0.88	-57.39
CCCCS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004976307	0	42	0.0	-72.18	329.50	1.80	-70.38
CCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004976308	0	42	0.0	-53.04	329.82	1.38	-51.66
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004976309	0	36	0.0	-62.78	304.58	0.81	-61.97
CCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004976310	0	37	0.0	-75.28	304.55	-0.88	-76.16
CCCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004976311	0	37	0.0	-74.34	310.14	1.32	-73.02
CCCCS(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004976311	1	36	-1.0	-59.86	307.03	-0.03	-59.89
CCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004976312	0	37	-1.0	-51.62	317.78	0.30	-51.32
CCCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=C1C	REAL250004976313	0	40	-1.0	-51.20	337.31	0.19	-51.01
CCCCS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=NC=C1	REAL250004976314	0	40	-1.0	-46.47	343.93	0.48	-45.99
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004976315	0	40	0.0	-59.83	317.17	1.60	-58.23
CCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004976316	0	39	0.0	-59.17	316.30	1.68	-57.49
CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004976317	0	43	0.0	-66.67	332.65	-0.82	-67.49
CCCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004976318	0	43	0.0	-81.47	346.76	0.76	-80.71
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC	REAL250004976319	0	37	-1.0	-44.84	310.64	0.00	-44.84
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC	REAL250004976319	1	38	0.0	-44.42	311.77	0.30	-44.12
CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004976320	0	37	-1.0	-44.71	322.38	-0.31	-45.02
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004976321	0	31	-1.0	-50.24	279.29	0.00	-50.24
CCCCS(=O)(=O)[N-]C(=O)C(N)CC1CC=CCC1	REAL250004976322	0	42	-1.0	-45.03	340.36	1.57	-43.46
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004976322	1	43	0.0	-43.77	341.41	1.85	-41.92
CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004976323	0	40	0.0	-68.91	320.87	-1.38	-70.29
CCCCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004976324	0	42	0.0	-56.99	330.83	1.94	-55.05
CCCCS(=O)(=O)[N-]C(=O)C1NCC2=NC(C)=NC=C21	REAL250004976325	0	37	-1.0	-50.74	321.73	-1.15	-51.89
CCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004976326	0	40	0.0	-52.48	323.78	0.00	-52.48
CCCCS(=O)(=O)[N-]C(=O)C1(N)CCOCC1(C)C	REAL250004976327	0	42	-1.0	-49.90	322.48	-0.84	-50.74
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004976327	1	43	0.0	-48.59	320.76	-0.58	-49.17
CCCCS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004976328	0	36	-1.0	-51.05	299.87	-3.74	-54.79
CCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004976328	1	37	0.0	-50.55	301.80	-3.54	-54.09
CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004976329	0	42	0.0	-38.43	326.14	2.13	-36.30
CCCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004976330	0	35	0.0	-46.14	290.26	-1.40	-47.54
CCCCS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004976330	1	34	-1.0	-48.11	286.73	-2.60	-50.71
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004976331	0	43	0.0	-60.47	324.71	2.26	-58.21
CCCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]C	REAL250004976332	0	42	0.0	-37.57	345.89	3.49	-34.08
CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1CCCCC1	REAL250004976333	0	44	-1.0	-45.21	348.01	1.64	-43.57
CCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004976333	1	45	0.0	-44.09	349.05	1.91	-42.18
CCCCS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=CC=N1	REAL250004976334	0	40	-1.0	-53.70	341.28	0.43	-53.27
CCCCS(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004976335	0	34	-1.0	-47.39	299.39	0.45	-46.94
CCCCS(=O)(=O)[N-]C(=O)[C@H](N)CCC1=CC=CC=C1	REAL250004976336	0	41	-1.0	-46.31	349.05	2.25	-44.06
CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCC1=CC=CC=C1	REAL250004976337	0	41	-1.0	-49.58	347.10	2.21	-47.37
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004976338	0	37	0.0	-65.63	309.12	-0.64	-66.27
CCCCS(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004976338	1	36	-1.0	-54.82	305.96	-2.02	-56.84
CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004976339	0	40	0.0	-81.25	314.42	0.74	-80.51
CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004976340	0	45	0.0	-42.11	350.22	2.19	-39.92
CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004976341	0	33	0.0	-45.29	294.75	0.02	-45.27
CCCCS(=O)(=O)[N-]C(=O)C(N)CC1CCCCO1	REAL250004976342	0	42	-1.0	-49.40	338.09	0.10	-49.30
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004976342	1	43	0.0	-38.52	341.21	0.42	-38.10
CCCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004976343	0	37	0.0	-68.96	309.32	0.39	-68.57
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004976344	0	40	0.0	-60.21	322.17	1.98	-58.23
CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004976345	0	40	0.0	-43.27	308.08	1.69	-41.58
CCCCS(=O)(=O)[N-]C(=O)C(N)C1=C(C)N(C)N=C1	REAL250004976346	0	38	-1.0	-49.88	324.79	-1.12	-51.00
CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004976347	0	40	0.0	-58.39	316.54	0.53	-57.86
CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004976348	0	33	0.0	-51.80	289.11	-0.95	-52.75
CCCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004976348	1	32	-1.0	-49.16	285.65	-1.36	-50.52
CCCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004976349	0	43	0.0	-38.21	340.54	2.79	-35.42
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004976350	0	40	0.0	-39.68	316.02	1.99	-37.69
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004976351	0	45	0.0	-40.18	341.73	2.09	-38.09
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004976352	0	39	0.0	-61.27	312.57	1.35	-59.92
CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004976353	0	42	0.0	-71.67	323.67	1.28	-70.39
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004976354	0	40	0.0	-38.18	325.15	2.29	-35.89
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)N=C1C	REAL250004976355	0	33	-1.0	-46.14	290.54	0.99	-45.15
CCCCS(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004976356	0	35	-1.0	-47.01	307.41	-0.17	-47.18
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004976356	1	36	0.0	-50.83	304.26	0.30	-50.53
CCCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004976357	0	36	-1.0	-44.86	304.49	-2.02	-46.88
CCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004976357	1	37	0.0	-48.76	307.52	-1.78	-50.54
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004976358	0	43	0.0	-60.54	335.37	2.30	-58.24
CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CN(C)N=C1C	REAL250004976359	0	38	-1.0	-48.59	326.24	-0.77	-49.36
CCCCS(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004976360	0	39	-1.0	-44.73	319.86	-1.15	-45.88
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004976360	1	40	0.0	-46.36	321.30	-1.03	-47.39
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](N)(C(=O)OC)C1	REAL250004976361	0	38	-1.0	-49.77	326.03	-0.54	-50.31
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004976361	1	39	0.0	-62.45	328.92	-0.29	-62.74
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004976362	0	39	0.0	-42.34	302.00	1.48	-40.86
CCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004976363	0	37	0.0	-39.12	306.89	0.30	-38.82
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004976364	0	39	0.0	-61.23	312.56	1.35	-59.88
CCCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004976365	0	33	0.0	-74.13	295.29	-0.66	-74.79
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004976366	0	36	0.0	-39.91	299.32	1.07	-38.84
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCCC)C[NH2+]C1	REAL250004976367	0	37	0.0	-59.09	306.50	0.69	-58.40
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004976368	0	40	0.0	-85.15	329.93	3.11	-82.04
CCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004976369	0	42	0.0	-60.18	327.44	1.73	-58.45
C=CC1(CC(=O)[N-]S(=O)(=O)CCCC)CC[NH2+]CC1	REAL250004976370	0	43	0.0	-66.07	326.53	1.96	-64.11
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004976371	0	43	0.0	-41.13	334.76	2.38	-38.75
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004976372	0	39	0.0	-42.11	306.64	1.56	-40.55
CCCCS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004976373	0	35	0.0	-45.57	312.27	1.28	-44.29
CCCCS(=O)(=O)[N-]C(=O)CNCCC(F)(F)F	REAL250004976373	1	34	-1.0	-45.08	309.27	-0.08	-45.16
CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004976374	0	43	0.0	-42.62	333.80	2.38	-40.24
CCCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004976375	0	43	0.0	-38.95	336.53	2.67	-36.28
CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004976376	0	33	0.0	-49.04	287.48	-1.01	-50.05
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004976377	0	43	0.0	-63.90	346.69	2.84	-61.06
CCCCS(=O)(=O)[N-]C(=O)C1CCC(F)C(OC)N1	REAL250004976378	0	39	-1.0	-46.29	326.15	-1.62	-47.91
CCCCS(=O)(=O)[N-]C(=O)C(N)C1CC2CCC1C2	REAL250004976379	0	42	-1.0	-49.71	326.78	1.55	-48.16
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004976379	1	43	0.0	-45.96	330.45	1.77	-44.19
CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004976380	0	39	0.0	-39.41	313.14	1.53	-37.88
CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004976381	0	35	0.0	-51.82	304.99	-1.06	-52.88
CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004976381	1	34	-1.0	-46.99	301.78	-1.42	-48.41
CCCCS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004976382	0	37	-1.0	-49.55	295.86	-0.47	-50.02
CCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004976382	1	38	0.0	-48.25	298.47	-0.07	-48.32
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004976383	0	40	0.0	-40.72	320.84	1.91	-38.81
CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC(C)=CC(C)=C1	REAL250004976384	0	41	-1.0	-50.78	346.51	1.99	-48.79
CCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004976385	0	36	0.0	-52.74	297.63	0.83	-51.91
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004976386	0	39	0.0	-44.67	305.62	1.31	-43.36
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004976387	0	43	0.0	-49.83	338.40	2.54	-47.29
CCCCS(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004976388	0	35	-1.0	-53.56	302.94	-0.12	-53.68
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004976388	1	36	0.0	-49.54	305.94	0.11	-49.43
CCCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004976389	0	36	0.0	-67.01	305.52	-1.84	-68.85
CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004976390	0	41	0.0	-47.31	341.83	0.40	-46.91
CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004976391	0	37	0.0	-42.90	301.73	1.60	-41.30
CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004976392	0	41	0.0	-70.97	335.21	2.63	-68.34
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004976393	0	42	0.0	-81.15	330.73	1.18	-79.97
CCCCS(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004976394	0	41	-1.0	-47.41	312.94	1.42	-45.99
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004976394	1	42	0.0	-49.23	307.01	1.18	-48.05
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004976395	0	45	0.0	-52.26	337.63	2.26	-50.00
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004976396	0	40	0.0	-45.06	308.51	1.85	-43.21
CCCCS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004976397	0	32	-1.0	-53.84	287.18	-1.09	-54.93
CCCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004976398	0	37	0.0	-68.00	309.14	0.36	-67.64
CCCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CS1	REAL250004976399	0	35	-1.0	-44.76	318.03	0.54	-44.22
CCCCS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004976400	0	39	0.0	-72.27	320.08	0.74	-71.53
C#CCC1(C(=O)[N-]S(=O)(=O)CCCC)CC[NH2+]CC1	REAL250004976401	0	41	0.0	-55.56	327.27	2.67	-52.89
CCCCS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)CN1	REAL250004976402	0	35	-1.0	-51.98	308.48	-4.33	-56.31
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCOC2=C1	REAL250004976403	0	37	-1.0	-57.89	317.69	1.11	-56.78
CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004976404	0	41	0.0	-74.72	334.28	-0.87	-75.59
CCCCS(=O)(=O)[N-]C(=O)C1=C(N)C=C(Cl)S1	REAL250004976405	0	29	-1.0	-47.25	287.20	0.61	-46.64
CCCCS(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004976406	0	34	-1.0	-46.76	301.21	-1.44	-48.20
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004976406	1	35	0.0	-38.45	301.92	-1.10	-39.55
CCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004976407	0	43	0.0	-58.65	341.36	2.72	-55.93
CCCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2N1	REAL250004976408	0	36	-1.0	-52.28	317.44	0.63	-51.65
CCCCS(=O)(=O)[N-]C(=O)C(N)C(C)C1=CC=CC=C1	REAL250004976409	0	41	-1.0	-48.24	339.67	2.12	-46.12
CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004976410	0	40	0.0	-61.08	329.98	1.15	-59.93
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004976411	0	39	0.0	-37.45	312.83	1.73	-35.72
CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004976412	0	40	0.0	-43.54	308.69	1.40	-42.14
CCCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004976413	0	40	0.0	-70.01	312.49	2.45	-67.56
CCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004976414	0	39	-1.0	-48.97	319.34	-1.04	-50.01
CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004976415	0	40	0.0	-62.49	316.60	1.63	-60.86
CCCCS(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250004976416	0	38	0.0	-63.30	308.68	0.31	-62.99
CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004976417	0	42	0.0	-60.82	344.15	2.29	-58.53
CCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004976418	0	39	-1.0	-50.95	312.82	0.89	-50.06
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004976418	1	40	0.0	-50.28	315.40	0.97	-49.31
CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004976419	0	39	0.0	-76.97	332.15	1.65	-75.32
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004976420	0	39	0.0	-67.72	312.45	0.41	-67.31
CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004976421	0	35	-1.0	-47.36	298.12	-2.35	-49.71
CCCCS(=O)(=O)[N-]C(=O)C(N)CC1=CN(C)N=C1	REAL250004976422	0	38	-1.0	-50.50	328.43	-0.85	-51.35
CCCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004976423	0	43	0.0	-71.74	338.80	1.34	-70.40
CCCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004976424	0	39	0.0	-65.14	312.30	1.22	-63.92
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004976425	0	39	0.0	-40.58	314.25	1.27	-39.31
CCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004976426	0	39	0.0	-40.48	314.25	1.28	-39.20
CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004976427	0	37	0.0	-49.30	301.99	-1.46	-50.76
CCCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004976428	0	36	0.0	-69.66	305.98	0.52	-69.14
CCCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004976428	1	35	-1.0	-53.73	302.90	-0.87	-54.60
CCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004976429	0	42	0.0	-57.42	329.92	1.70	-55.72
CCCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004976430	0	41	0.0	-55.48	321.95	1.10	-54.38
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004976431	0	42	0.0	-57.66	324.01	2.03	-55.63
CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004976432	0	43	0.0	-40.21	336.87	2.64	-37.57
CCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004976433	0	38	-1.0	-45.94	307.25	0.44	-45.50
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004976433	1	39	0.0	-45.54	311.75	0.82	-44.72
CCCCS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004976434	0	40	0.0	-59.33	321.37	1.65	-57.68
CCCCS(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004976435	0	41	-1.0	-49.27	334.57	0.84	-48.43
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004976435	1	42	0.0	-45.28	336.95	1.18	-44.10
CCCCS(=O)(=O)[N-]C(=O)C(N)C1CC2(CCC2)C1	REAL250004976436	0	42	-1.0	-48.97	342.47	1.60	-47.37
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004976436	1	43	0.0	-47.92	339.37	2.03	-45.89
CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004976437	0	43	0.0	-46.32	323.00	1.20	-45.12
CCCCS(=O)(=O)[N-]C(=O)C1CCNC2C1C2(F)F	REAL250004976438	0	36	-1.0	-45.10	305.31	0.40	-44.70
CCCCS(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004976439	0	31	-1.0	-43.57	281.64	-1.33	-44.90
CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004976440	0	43	0.0	-56.75	342.12	1.57	-55.18
CCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004976441	0	39	0.0	-48.16	310.36	1.20	-46.96
CCCCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004976442	0	43	0.0	-82.74	332.42	1.12	-81.62
CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004976443	0	32	-1.0	-56.98	285.22	-1.28	-58.26
CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004976444	0	40	0.0	-43.48	315.65	2.06	-41.42
CCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004976445	0	39	0.0	-66.10	312.77	0.27	-65.83
CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004976446	0	41	0.0	-70.42	320.01	2.44	-67.98
CCCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004976447	0	39	-1.0	-47.78	327.09	2.92	-44.86
CCCCS(=O)(=O)[N-]C(=O)C(N)CCOC(C)C	REAL250004976448	0	41	-1.0	-49.24	341.49	-0.79	-50.03
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004976448	1	42	0.0	-46.66	344.57	-0.46	-47.12
CCCCS(=O)(=O)[N-]C(=O)C(N)CCOCC	REAL250004976449	0	38	-1.0	-49.20	321.22	-1.55	-50.75
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004976449	1	39	0.0	-46.60	324.30	-1.22	-47.82
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004976450	0	39	0.0	-41.40	314.13	1.22	-40.18
CCCCS(=O)(=O)[N-]C(=O)C(N)CC1CCOCC1	REAL250004976451	0	42	-1.0	-45.23	336.89	-0.18	-45.41
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004976451	1	43	0.0	-46.72	339.27	-0.25	-46.97
CCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004976452	0	36	0.0	-57.06	306.31	-4.16	-61.22
CCCCS(=O)(=O)[N-]C(=O)CC1(N)CS(=O)(=O)C1	REAL250004976452	1	35	-1.0	-48.94	307.97	-4.42	-53.36
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004976453	0	37	0.0	-68.43	306.12	-1.83	-70.26
CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004976454	0	39	0.0	-65.74	309.50	1.44	-64.30
CCCCS(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004976455	0	40	-1.0	-49.77	316.14	0.48	-49.29
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004976455	1	41	0.0	-42.17	318.14	0.78	-41.39
CCCCS(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004976456	0	35	-1.0	-46.17	300.76	-0.42	-46.59
CCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004976457	0	36	0.0	-42.80	303.75	1.07	-41.73
CCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004976457	1	35	-1.0	-45.91	301.16	-0.17	-46.08
CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004976458	0	43	0.0	-53.52	327.24	1.13	-52.39
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004976459	0	39	0.0	-67.71	312.45	0.41	-67.30
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004976460	0	40	0.0	-73.72	321.24	-0.30	-74.02
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004976461	0	43	0.0	-60.13	330.29	2.00	-58.13
CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004976462	0	35	-1.0	-48.39	305.25	-1.85	-50.24
CCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004976463	0	39	0.0	-62.19	313.63	1.49	-60.70
CCCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004976464	0	42	0.0	-76.82	322.60	0.87	-75.95
CCCCS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004976465	0	40	0.0	-71.09	329.74	-0.80	-71.89
CCCCS(=O)(=O)[N-]C(=O)C1CCNC2=CC=CC=C21	REAL250004976466	0	39	-1.0	-51.22	320.64	3.31	-47.91
CCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004976467	0	38	-1.0	-47.06	319.89	1.02	-46.04
CCCCS(=O)(=O)[N-]C(=O)C1=NC=C(N)C=C1Cl	REAL250004976468	0	31	-1.0	-56.53	292.36	-0.52	-57.05
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004976469	0	35	0.0	-82.36	305.70	-0.85	-83.21
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004976470	0	40	0.0	-54.85	324.22	3.01	-51.84
CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC(C)=C1	REAL250004976471	0	42	0.0	-51.83	344.34	2.91	-48.92
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004976472	0	43	0.0	-58.08	318.60	1.57	-56.51
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004976473	0	41	0.0	-37.19	327.09	0.37	-36.82
CCCCS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004976474	0	31	-1.0	-52.33	283.74	-2.01	-54.34
CCCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004976474	1	32	0.0	-82.51	287.20	-1.61	-84.12
CCCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@@H]2CC[C@@H](C2)C1	REAL250004976475	0	42	-1.0	-47.38	318.02	2.15	-45.23
CCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004976475	1	43	0.0	-45.85	322.64	1.72	-44.13
CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004976476	0	42	0.0	-54.11	328.30	1.29	-52.82
CCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004976477	0	40	0.0	-60.10	314.86	2.12	-57.98
CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(N)C=C2)CC1	REAL250004976478	0	39	-1.0	-51.80	327.54	3.32	-48.48
CCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004976479	0	40	0.0	-70.49	318.44	-0.11	-70.60
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004976480	0	40	0.0	-42.57	304.70	1.07	-41.50
CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004976481	0	43	0.0	-74.23	336.57	2.47	-71.76
CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004976482	0	40	0.0	-42.54	319.33	2.74	-39.80
CCCCS(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004976483	0	35	-1.0	-44.01	304.02	-0.54	-44.55
CCCCS(=O)(=O)[N-]C(=O)C(N)CC1=CSC=C1	REAL250004976484	0	35	-1.0	-47.56	315.31	0.35	-47.21
CCCCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC(C2)C1	REAL250004976485	0	42	-1.0	-47.38	318.05	2.15	-45.23
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004976485	1	43	0.0	-51.76	311.49	1.11	-50.65
CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004976486	0	36	-1.0	-43.79	304.66	-0.64	-44.43
CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004976486	1	37	0.0	-54.49	307.65	0.68	-53.81
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1F	REAL250004976487	0	32	-1.0	-51.58	293.08	1.08	-50.50
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004976488	0	39	0.0	-68.83	330.30	0.06	-68.77
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH3+])C(C)=C1	REAL250004976489	0	42	0.0	-89.04	343.71	2.08	-86.96
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004976490	0	40	0.0	-63.64	324.20	-0.26	-63.90
CCCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004976491	0	40	0.0	-71.92	325.25	-1.13	-73.05
CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004976492	0	42	0.0	-49.35	343.23	2.95	-46.40
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004976493	0	41	0.0	-42.82	324.85	0.72	-42.10
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004976494	0	37	0.0	-47.81	298.17	-0.04	-47.85
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004976494	1	36	-1.0	-46.25	295.12	-1.37	-47.62
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004976495	0	33	0.0	-68.78	291.45	-2.72	-71.50
CCCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004976495	1	33	0.0	-85.05	291.35	-2.71	-87.76
CCCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004976495	1	32	-1.0	-46.88	287.99	-3.12	-50.00
CCCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004976496	0	39	0.0	-37.55	309.80	1.74	-35.81
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004976497	0	40	0.0	-68.24	315.65	1.63	-66.61
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004976498	0	38	0.0	-39.86	300.11	0.21	-39.65
CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004976499	0	38	0.0	-41.22	303.02	0.11	-41.11
CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004976500	0	39	0.0	-37.54	309.79	1.74	-35.80
CCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004976501	0	37	0.0	-47.62	305.39	0.97	-46.65
CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004976502	0	31	-1.0	-48.31	290.63	-1.55	-49.86
CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004976503	0	41	0.0	-41.50	325.02	0.87	-40.63
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004976504	0	39	0.0	-49.84	309.45	1.44	-48.40
CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004976505	0	43	0.0	-63.22	331.40	2.24	-60.98
CCCCS(=O)(=O)[N-]C(=O)C(N)CCC(F)(F)F	REAL250004976506	0	34	-1.0	-47.88	305.32	-0.42	-48.30
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004976506	1	35	0.0	-50.29	308.41	-0.09	-50.38
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(CN)=N1	REAL250004976507	0	34	-1.0	-53.30	309.60	-1.70	-55.00
CCCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004976507	1	35	0.0	-79.53	313.06	-1.31	-80.84
CCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004976508	0	37	0.0	-66.40	302.67	1.27	-65.13
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004976509	0	40	0.0	-56.27	322.72	1.60	-54.67
CCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004976510	0	42	0.0	-42.38	317.68	2.57	-39.81
CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004976511	0	40	0.0	-44.41	319.83	2.37	-42.04
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004976512	0	37	0.0	-43.87	292.79	-1.91	-45.78
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004976513	0	42	0.0	-67.51	324.34	1.51	-66.00
CCCCS(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004976514	0	39	-1.0	-46.58	316.75	0.89	-45.69
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004976514	1	40	0.0	-46.01	318.69	1.48	-44.53
CCCCS(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004976515	0	36	-1.0	-40.67	295.74	1.17	-39.50
CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004976515	1	37	0.0	-43.38	298.84	1.45	-41.93
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2N1	REAL250004976516	0	39	-1.0	-49.30	328.60	2.75	-46.55
CCCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004976517	0	35	0.0	-73.82	295.33	-2.42	-76.24
CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CSCC	REAL250004976518	0	35	-1.0	-46.24	311.06	-0.24	-46.48
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004976519	0	32	-1.0	-58.16	287.65	0.98	-57.18
CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004976520	0	40	0.0	-63.85	314.56	1.65	-62.20
CCCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004976521	0	43	0.0	-62.16	327.15	2.47	-59.69
CCCCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004976522	0	35	0.0	-63.26	316.18	-1.14	-64.40
CCCCS(=O)(=O)[N-]C(=O)CC1=CSC(CN)=N1	REAL250004976522	1	34	-1.0	-52.52	312.72	-1.55	-54.07
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004976523	0	31	-1.0	-49.66	293.00	-2.23	-51.89
CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004976523	1	32	0.0	-78.02	296.46	-1.82	-79.84
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004976524	0	36	0.0	-69.15	309.25	-0.86	-70.01
CCCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004976524	1	35	-1.0	-49.24	305.78	-1.27	-50.51
CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004976525	0	45	0.0	-54.82	348.03	2.63	-52.19
CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004976526	0	44	0.0	-53.40	336.12	1.59	-51.81
CCCCS(=O)(=O)[N-]C(=O)C(N)COCC	REAL250004976527	0	35	-1.0	-46.26	301.95	-2.29	-48.55
CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004976528	0	35	-1.0	-51.63	307.31	-1.04	-52.67
CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004976528	1	35	-1.0	-49.36	304.52	-1.12	-50.48
CCCCS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004976529	0	43	0.0	-71.19	347.51	1.82	-69.37
CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004976530	0	43	0.0	-72.89	336.27	2.50	-70.39
CCCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004976531	0	39	0.0	-54.02	307.89	1.06	-52.96
CCCCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004976532	0	43	0.0	-67.75	343.56	2.88	-64.87
CCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004976533	0	35	0.0	-67.48	290.36	-0.62	-68.10
CCCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004976534	0	35	0.0	-85.69	308.71	-0.84	-86.53
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004976535	0	38	0.0	-41.84	319.44	0.04	-41.80
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004976536	0	37	0.0	-57.30	299.84	0.06	-57.24
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004976537	0	37	0.0	-70.92	298.89	1.13	-69.79
CCCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004976538	0	37	0.0	-68.66	305.20	-1.84	-70.50
CCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004976539	0	40	0.0	-59.22	317.96	-1.24	-60.46
CCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004976540	0	40	0.0	-59.96	313.65	1.03	-58.93
CCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004976541	0	37	0.0	-68.99	297.99	1.46	-67.53
CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004976542	0	40	0.0	-55.70	317.40	1.65	-54.05
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004976543	0	37	0.0	-68.51	306.11	0.59	-67.92
CCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004976544	0	45	0.0	-63.04	336.60	2.26	-60.78
CCCCS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004976545	0	40	0.0	-92.54	327.75	2.18	-90.36
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004976546	0	38	0.0	-45.19	303.58	-0.86	-46.05
CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004976547	0	39	-1.0	-47.77	328.78	2.95	-44.82
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004976548	0	40	0.0	-64.45	318.93	0.76	-63.69
CCCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004976549	0	39	0.0	-61.50	315.25	1.52	-59.98
CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004976550	0	33	-1.0	-54.43	292.24	-1.14	-55.57
CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004976550	1	34	0.0	-70.00	295.72	0.37	-69.63
CCCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004976551	0	40	0.0	-67.35	321.12	1.04	-66.31
CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004976552	0	39	0.0	-53.85	309.08	1.09	-52.76
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004976553	0	40	0.0	-59.48	320.35	0.67	-58.81
CCCCS(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004976553	1	39	-1.0	-51.63	317.64	-0.55	-52.18
CCCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004976554	0	39	0.0	-65.85	313.88	0.31	-65.54
CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004976555	0	37	0.0	-54.50	299.11	1.08	-53.42
CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004976556	0	40	0.0	-70.62	308.58	1.85	-68.77
CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004976557	0	37	0.0	-55.25	303.70	1.16	-54.09
CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004976558	0	39	0.0	-52.96	319.74	1.16	-51.80
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004976559	0	42	0.0	-59.12	330.21	1.67	-57.45
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004976560	0	36	0.0	-75.04	300.46	-0.09	-75.13
CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004976561	0	36	0.0	-68.91	303.92	-0.03	-68.94
CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004976562	0	41	0.0	-59.69	329.39	1.21	-58.48
CCCCS(=O)(=O)[N-]C(=O)C1CNC2(CCC2)CO1	REAL250004976562	1	40	-1.0	-51.54	325.49	0.03	-51.51
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004976563	0	36	0.0	-37.22	306.76	1.12	-36.10
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004976564	0	39	0.0	-41.22	320.87	-1.12	-42.34
CCCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004976565	0	40	0.0	-51.62	313.92	0.85	-50.77
CCCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H]1C1=CC=CC=C1	REAL250004976566	0	39	-1.0	-48.36	331.08	2.02	-46.34
CCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004976567	0	39	-1.0	-50.47	313.04	-1.44	-51.91
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004976567	1	40	0.0	-46.24	317.81	-0.84	-47.08
CCCCS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004976568	0	44	0.0	-81.13	346.02	-1.40	-82.53
CCCCS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004976569	0	32	-1.0	-42.32	285.19	-0.75	-43.07
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004976570	0	36	-1.0	-46.93	297.79	-1.67	-48.60
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004976570	1	37	0.0	-39.22	300.29	-0.40	-39.62
CCCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004976571	0	41	0.0	-77.68	330.84	-0.93	-78.61
CCCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004976572	0	37	0.0	-40.87	295.69	1.25	-39.62
CCCCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004976573	0	40	0.0	-42.90	324.99	-0.05	-42.95
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250004976574	0	40	0.0	-41.21	328.41	0.12	-41.09
CCCCS(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004976575	0	39	-1.0	-49.25	317.98	1.05	-48.20
CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004976575	1	40	0.0	-48.39	316.51	1.61	-46.78
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004976576	0	36	0.0	-81.14	314.33	-1.04	-82.18
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=C1	REAL250004976577	0	42	0.0	-69.27	343.90	1.86	-67.41
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250004976578	0	40	0.0	-50.05	338.35	1.72	-48.33
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=C1	REAL250004976579	0	42	0.0	-62.30	338.62	1.63	-60.67
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250004976580	0	40	0.0	-58.83	335.12	1.85	-56.98
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250004976581	0	40	0.0	-42.70	330.91	2.62	-40.08
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004976582	0	39	0.0	-67.35	330.22	1.20	-66.15
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C1	REAL250004976583	0	35	-1.0	-49.90	304.98	0.06	-49.84
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004976583	1	36	0.0	-46.82	307.90	0.45	-46.37
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)C=C1	REAL250004976584	0	41	-1.0	-50.22	339.76	1.80	-48.42
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=C1	REAL250004976584	1	42	0.0	-46.27	341.54	1.79	-44.48
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250004976585	0	42	0.0	-72.74	351.72	2.00	-70.74
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC)C=C1	REAL250004976586	0	38	-1.0	-46.91	325.61	0.89	-46.02
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC)C=C1	REAL250004976586	1	39	0.0	-45.34	326.75	1.20	-44.14
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C1	REAL250004976587	0	33	-1.0	-51.23	297.51	0.82	-50.41
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C)C=C1	REAL250004976588	0	36	0.0	-44.09	308.91	1.74	-42.35
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1	REAL250004976589	0	36	-1.0	-48.42	314.62	0.98	-47.44
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C)C=C1	REAL250004976590	0	39	0.0	-56.53	330.47	2.29	-54.24
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004976591	0	39	0.0	-44.34	325.88	1.27	-43.07
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250004976592	0	40	0.0	-56.00	330.94	2.44	-53.56
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=C1	REAL250004976593	0	42	0.0	-40.52	347.76	3.11	-37.41
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250004976594	0	40	0.0	-40.42	340.58	3.30	-37.12
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1	REAL250004976595	0	35	-1.0	-49.89	304.99	0.06	-49.83
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004976595	1	36	0.0	-47.06	308.29	0.38	-46.68
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)C=C1	REAL250004976596	0	39	0.0	-42.97	325.79	2.24	-40.73
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C=C1	REAL250004976597	0	41	-1.0	-50.20	339.76	1.80	-48.40
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=C1	REAL250004976597	1	42	0.0	-45.77	342.85	2.12	-43.65
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250004976598	0	40	0.0	-42.58	330.90	2.63	-39.95
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1	REAL250004976599	0	35	-1.0	-49.54	304.68	0.12	-49.42
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004976599	1	36	0.0	-47.07	308.29	0.38	-46.69
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C=C1	REAL250004976600	0	41	-1.0	-50.20	339.76	1.80	-48.40
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=C1	REAL250004976600	1	42	0.0	-45.81	342.85	2.13	-43.68
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC)C=C1	REAL250004976601	0	39	0.0	-42.48	330.59	2.59	-39.89
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004976602	0	40	0.0	-67.22	335.09	1.62	-65.60
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CCC)C=C1	REAL250004976603	0	41	-1.0	-50.29	345.15	1.63	-48.66
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCC)C=C1	REAL250004976603	1	42	0.0	-45.81	348.24	1.96	-43.85
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)C=C1	REAL250004976604	0	39	0.0	-42.98	325.79	2.25	-40.73
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004976605	0	39	0.0	-62.53	326.11	1.10	-61.43
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004976606	0	39	0.0	-44.36	325.88	1.27	-43.09
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004976607	0	39	0.0	-44.33	325.88	1.27	-43.06
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=C1	REAL250004976608	0	39	-1.0	-48.70	330.53	1.46	-47.24
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250004976608	1	40	0.0	-49.56	332.48	1.74	-47.82
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=C1	REAL250004976609	0	42	0.0	-65.62	348.20	1.94	-63.68
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1	REAL250004976610	0	42	0.0	-41.94	341.15	1.90	-40.04
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC)C=C1	REAL250004976611	0	38	-1.0	-50.28	323.65	0.86	-49.42
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC)C=C1	REAL250004976611	1	39	0.0	-45.46	326.74	1.19	-44.27
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250004976612	0	40	0.0	-50.57	334.06	2.11	-48.46
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004976613	0	38	0.0	-44.39	336.34	3.09	-41.30
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004976613	1	37	-1.0	-50.20	333.37	1.71	-48.49
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]CC)C=C1	REAL250004976614	0	42	0.0	-41.08	347.48	3.08	-38.00
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C)C=C1	REAL250004976615	0	42	0.0	-57.46	347.86	2.97	-54.49
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C)C=C1	REAL250004976616	0	42	0.0	-42.64	344.60	2.96	-39.68
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250004976617	0	40	0.0	-65.96	334.48	1.59	-64.37
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1	REAL250004976618	0	42	0.0	-63.75	342.41	1.71	-62.04
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=C1	REAL250004976619	0	39	-1.0	-51.19	335.19	1.60	-49.59
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250004976619	1	40	0.0	-45.93	337.43	2.08	-43.85
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=C1	REAL250004976620	0	42	0.0	-69.08	347.40	1.72	-67.36
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)C=C1	REAL250004976621	0	39	0.0	-42.84	325.81	2.25	-40.59
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)C=C1	REAL250004976622	0	40	0.0	-48.20	336.54	3.18	-45.02
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004976623	0	38	0.0	-65.99	325.93	2.33	-63.66
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004976624	0	39	-1.0	-46.60	338.88	1.41	-45.19
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CCC)C=C1	REAL250004976624	1	40	0.0	-45.51	339.98	1.73	-43.78
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]CC)C=C1	REAL250004976625	0	42	0.0	-54.30	352.15	3.14	-51.16
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=C1	REAL250004976626	0	36	-1.0	-51.14	318.41	1.51	-49.63
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=C1	REAL250004976627	0	36	-1.0	-51.17	318.41	1.52	-49.65
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC)C=C1	REAL250004976628	0	42	0.0	-43.26	344.33	2.07	-41.19
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC)C=C1	REAL250004976629	0	42	0.0	-43.28	344.33	2.07	-41.21
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=C1	REAL250004976630	0	35	-1.0	-43.47	311.47	0.20	-43.27
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)CCC)C=C1	REAL250004976631	0	41	-1.0	-50.31	345.15	1.63	-48.68
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC)C=C1	REAL250004976631	1	42	0.0	-45.83	348.24	1.96	-43.87
CCCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004976632	0	37	0.0	-64.06	319.08	1.17	-62.89
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C12CC(C1)C[NH2+]2	REAL250004976633	0	35	0.0	-49.35	306.77	1.99	-47.36
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976634	0	36	0.0	-67.40	309.27	0.91	-66.49
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC1	REAL250004976635	0	34	0.0	-48.18	303.71	0.78	-47.40
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976636	0	36	0.0	-60.83	304.55	0.66	-60.17
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)C1	REAL250004976637	0	35	0.0	-78.90	311.40	1.34	-77.56
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976638	0	34	0.0	-56.43	300.48	0.88	-55.55
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004976639	0	35	0.0	-43.37	305.74	2.48	-40.89
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004976640	0	35	0.0	-40.14	299.11	2.21	-37.93
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CCC[NH2+]1	REAL250004976641	0	34	0.0	-41.47	296.99	1.75	-39.72
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976642	0	33	0.0	-65.52	295.59	0.30	-65.22
CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976643	0	29	-1.0	-47.30	270.35	-0.84	-48.14
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976643	1	30	0.0	-46.01	273.65	-0.52	-46.53
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976644	0	35	-1.0	-44.68	306.21	0.60	-44.08
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976644	1	36	0.0	-45.04	306.90	0.89	-44.15
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976645	0	36	0.0	-70.78	317.09	1.09	-69.69
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976646	0	32	-1.0	-47.59	289.01	-0.04	-47.63
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976646	1	33	0.0	-44.43	292.10	0.29	-44.14
NOCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976647	0	27	-1.0	-49.25	262.87	-0.21	-49.46
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976648	0	30	0.0	-43.04	274.28	0.82	-42.22
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC1	REAL250004976649	0	30	-1.0	-47.78	279.60	0.08	-47.70
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976650	0	33	0.0	-55.23	295.83	1.38	-53.85
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004976651	0	35	0.0	-42.42	306.32	2.35	-40.07
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976652	0	33	0.0	-42.64	291.24	0.33	-42.31
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC[NH2+]C1	REAL250004976653	0	34	0.0	-57.33	297.31	1.49	-55.84
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976654	0	36	0.0	-39.74	313.13	2.18	-37.56
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976655	0	34	0.0	-39.78	305.94	2.38	-37.40
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976656	0	29	-1.0	-47.05	270.04	-0.78	-47.83
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976656	1	30	0.0	-46.05	273.65	-0.52	-46.57
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976657	0	33	0.0	-41.95	291.16	1.35	-40.60
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976658	0	35	-1.0	-47.44	305.13	0.91	-46.53
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976658	1	36	0.0	-44.62	308.22	1.24	-43.38
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@@H]1CCC[NH2+]1	REAL250004976659	0	34	0.0	-41.50	297.00	1.73	-39.77
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976660	0	29	-1.0	-44.01	270.34	-0.84	-44.85
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976660	1	30	0.0	-45.73	273.26	-0.45	-46.18
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976661	0	35	-1.0	-47.48	305.12	0.91	-46.57
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976661	1	36	0.0	-44.63	308.22	1.23	-43.40
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004976662	0	35	0.0	-69.72	309.19	2.33	-67.39
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976663	0	33	0.0	-41.66	295.96	1.68	-39.98
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)C1	REAL250004976664	0	34	0.0	-65.41	300.45	0.71	-64.70
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976665	0	35	-1.0	-47.64	310.52	0.72	-46.92
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976665	1	36	0.0	-44.82	313.60	1.05	-43.77
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976666	0	33	0.0	-41.90	291.16	1.36	-40.54
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976667	0	33	0.0	-60.74	291.49	0.19	-60.55
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976668	0	33	0.0	-42.60	291.24	0.33	-42.27
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976669	0	33	0.0	-42.65	291.24	0.33	-42.32
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CCC1	REAL250004976670	0	33	-1.0	-49.02	294.49	0.57	-48.45
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CCC1	REAL250004976670	1	34	0.0	-51.50	297.79	0.85	-50.65
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976671	0	34	0.0	-61.80	307.89	-0.15	-61.95
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976672	0	36	0.0	-64.49	313.56	1.03	-63.46
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976673	0	36	0.0	-40.25	306.52	0.90	-39.35
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976674	0	32	-1.0	-44.18	290.97	-0.02	-44.20
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976674	1	33	0.0	-44.41	292.10	0.29	-44.12
COCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976675	0	33	-1.0	-43.56	303.94	-1.79	-45.35
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)C[NH2+]C1	REAL250004976676	0	34	0.0	-54.45	298.84	1.22	-53.23
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976677	0	34	0.0	-63.22	306.42	-0.42	-63.64
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976678	0	32	0.0	-43.79	301.71	2.17	-41.62
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976678	1	31	-1.0	-47.88	298.73	0.80	-47.08
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976679	0	36	0.0	-40.31	312.84	2.19	-38.12
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976680	0	36	0.0	-55.85	313.23	2.06	-53.79
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976681	0	36	0.0	-41.47	310.01	2.04	-39.43
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)C1	REAL250004976682	0	34	0.0	-65.47	300.46	0.71	-64.76
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976683	0	36	0.0	-61.72	307.77	0.82	-60.90
NC(C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC1	REAL250004976684	0	33	-1.0	-48.13	296.47	0.90	-47.23
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1CC1	REAL250004976684	1	34	0.0	-47.30	299.65	1.02	-46.28
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976685	0	36	0.0	-67.02	312.76	0.81	-66.21
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976686	0	33	0.0	-41.91	291.16	1.35	-40.56
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC1	REAL250004976687	0	34	0.0	-49.70	302.43	2.09	-47.61
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=CC[NH2+]C1	REAL250004976688	0	32	0.0	-65.86	291.29	1.44	-64.42
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1=CCC[NH2+]C1	REAL250004976689	0	35	0.0	-65.34	306.48	2.34	-63.00
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976690	0	33	-1.0	-47.17	303.28	0.47	-46.70
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976690	1	34	0.0	-44.37	305.34	0.83	-43.54
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976691	0	33	-1.0	-51.86	298.12	-3.22	-55.08
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976692	0	33	-1.0	-51.86	298.12	-3.22	-55.08
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976693	0	36	0.0	-52.86	317.52	2.23	-50.63
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC=CC1	REAL250004976694	0	34	-1.0	-46.62	304.62	1.03	-45.59
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=C(F)C=C2)CC=CC1	REAL250004976694	1	35	0.0	-50.93	308.05	1.29	-49.64
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976695	0	33	0.0	-66.15	302.06	0.34	-65.81
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976696	0	30	-1.0	-50.56	283.08	0.50	-50.06
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3=CC=C(F)C=C3)C[C@@H]12	REAL250004976697	0	35	0.0	-67.35	312.70	1.43	-65.92
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976698	0	30	-1.0	-50.57	283.08	0.50	-50.07
NOCCCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976699	0	33	-1.0	-48.86	305.32	0.34	-48.52
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976700	0	33	-1.0	-43.60	303.94	-1.79	-45.39
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976701	0	33	-1.0	-51.00	299.24	1.24	-49.76
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976702	0	36	0.0	-41.75	309.69	1.13	-40.62
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976703	0	36	0.0	-41.75	309.69	1.13	-40.62
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976704	0	29	-1.0	-41.40	276.82	-0.70	-42.10
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976705	0	35	-1.0	-44.34	312.47	0.76	-43.58
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976705	1	36	0.0	-44.83	313.60	1.05	-43.78
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1	REAL250004976706	0	31	0.0	-62.66	284.44	0.26	-62.40
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3=CC=C(F)C=C3)C[C@H]12	REAL250004976707	0	35	0.0	-75.61	311.45	1.46	-74.15
O=C([N-]S(=O)(=O)CC1=CC=C(F)C=C1)C1C=CC[NH2+]C1	REAL250004976708	0	35	0.0	-57.64	306.70	2.13	-55.51
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)C12CC(C1)C[NH2+]2	REAL250004976709	0	35	0.0	-52.14	305.67	1.96	-50.18
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976710	0	36	0.0	-72.01	308.16	0.87	-71.14
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)CC1	REAL250004976711	0	34	0.0	-52.60	302.61	0.74	-51.86
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976712	0	36	0.0	-45.71	303.76	0.89	-44.82
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)C1	REAL250004976713	0	35	0.0	-82.81	310.29	1.31	-81.50
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976714	0	34	0.0	-61.05	299.39	0.85	-60.20
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004976715	0	35	0.0	-48.35	301.49	2.06	-46.29
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004976716	0	35	0.0	-44.37	299.80	2.09	-42.28
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)C1CCC[NH2+]1	REAL250004976717	0	34	0.0	-45.29	295.16	1.68	-43.61
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976718	0	33	0.0	-69.88	294.48	0.26	-69.62
CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976719	0	29	-1.0	-52.63	269.24	-0.88	-53.51
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976719	1	30	0.0	-49.18	272.16	-0.49	-49.67
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976720	0	35	-1.0	-52.97	304.02	0.87	-52.10
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976720	1	36	0.0	-47.73	307.11	1.20	-46.53
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976721	0	36	0.0	-75.33	315.98	1.05	-74.28
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976722	0	32	-1.0	-49.66	289.86	-0.05	-49.71
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976722	1	33	0.0	-48.04	291.00	0.25	-47.79
NOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976723	0	27	-1.0	-54.57	261.77	-0.25	-54.82
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976724	0	30	0.0	-46.38	273.17	0.79	-45.59
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)CC1	REAL250004976725	0	30	-1.0	-53.31	278.49	0.05	-53.26
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976726	0	33	0.0	-59.13	294.73	1.34	-57.79
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004976727	0	35	0.0	-45.56	305.18	2.33	-43.23
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976728	0	33	0.0	-46.78	290.14	0.29	-46.49
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)C1CC[NH2+]C1	REAL250004976729	0	34	0.0	-58.14	295.20	1.49	-56.65
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976730	0	36	0.0	-42.95	312.02	2.14	-40.81
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976731	0	34	0.0	-43.00	304.84	2.35	-40.65
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976732	0	29	-1.0	-52.88	269.26	-0.88	-53.76
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976732	1	30	0.0	-49.04	272.18	-0.49	-49.53
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976733	0	33	0.0	-45.35	290.06	1.32	-44.03
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976734	0	35	-1.0	-50.34	305.13	0.57	-49.77
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976734	1	36	0.0	-48.13	306.20	0.86	-47.27
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)[C@@H]1CCC[NH2+]1	REAL250004976735	0	34	0.0	-44.87	295.92	1.71	-43.16
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976736	0	29	-1.0	-52.67	269.26	-0.88	-53.55
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976736	1	30	0.0	-49.62	272.55	-0.56	-50.18
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976737	0	35	-1.0	-52.96	304.01	0.87	-52.09
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976737	1	36	0.0	-48.91	305.80	0.85	-48.06
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004976738	0	35	0.0	-74.52	307.99	2.31	-72.21
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976739	0	33	0.0	-44.97	294.85	1.64	-43.33
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)C1	REAL250004976740	0	34	0.0	-69.29	299.30	0.68	-68.61
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976741	0	35	-1.0	-49.81	311.36	0.72	-49.09
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976741	1	36	0.0	-48.46	312.50	1.02	-47.44
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976742	0	33	0.0	-45.25	290.06	1.31	-43.94
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976743	0	33	0.0	-64.72	290.38	0.15	-64.57
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976744	0	33	0.0	-46.77	290.14	0.29	-46.48
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976745	0	33	0.0	-45.90	290.14	0.29	-45.61
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)CCC1	REAL250004976746	0	33	-1.0	-51.85	294.78	0.51	-51.34
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)CCC1	REAL250004976746	1	34	0.0	-53.97	296.73	0.79	-53.18
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976747	0	34	0.0	-65.79	306.79	-0.18	-65.97
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976748	0	36	0.0	-68.64	312.45	0.99	-67.65
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976749	0	36	0.0	-63.06	305.05	0.55	-62.51
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976750	0	32	-1.0	-53.16	287.91	-0.08	-53.24
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976750	1	33	0.0	-47.47	291.00	0.25	-47.22
COCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976751	0	33	-1.0	-48.98	302.84	-1.83	-50.81
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)C[NH2+]C1	REAL250004976752	0	34	0.0	-57.77	297.75	1.19	-56.58
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976753	0	34	0.0	-65.38	305.41	-0.44	-65.82
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976754	0	32	0.0	-46.86	300.60	2.13	-44.73
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976754	1	31	-1.0	-53.19	297.62	0.76	-52.43
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976755	0	36	0.0	-43.59	311.74	2.15	-41.44
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976756	0	36	0.0	-59.85	312.12	2.03	-57.82
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976757	0	36	0.0	-44.74	308.86	1.99	-42.75
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)C1	REAL250004976758	0	34	0.0	-67.91	298.78	0.64	-67.27
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976759	0	36	0.0	-65.98	306.67	0.78	-65.20
NC(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F)C1CC1	REAL250004976760	0	33	-1.0	-54.07	299.45	0.66	-53.41
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F)C1CC1	REAL250004976760	1	34	0.0	-50.48	298.57	0.98	-49.50
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976761	0	36	0.0	-71.62	311.66	0.77	-70.85
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976762	0	33	0.0	-45.24	290.05	1.32	-43.92
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)CC1	REAL250004976763	0	34	0.0	-52.22	300.80	2.24	-49.98
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)C1=CC[NH2+]C1	REAL250004976764	0	32	0.0	-69.36	290.19	1.40	-67.96
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)C1=CCC[NH2+]C1	REAL250004976765	0	35	0.0	-68.60	305.39	2.29	-66.31
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976766	0	33	-1.0	-53.05	301.16	0.45	-52.60
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976766	1	34	0.0	-45.79	305.31	0.77	-45.02
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976767	0	33	-1.0	-55.94	295.16	-3.06	-59.00
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976768	0	33	-1.0	-55.94	295.16	-3.06	-59.00
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976769	0	36	0.0	-56.77	316.41	2.19	-54.58
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)CC=CC1	REAL250004976770	0	34	-1.0	-52.15	303.52	1.00	-51.15
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2F)CC=CC1	REAL250004976770	1	35	0.0	-53.36	306.95	1.26	-52.10
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976771	0	33	0.0	-69.58	300.95	0.31	-69.27
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976772	0	30	-1.0	-55.72	281.98	0.46	-55.26
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CC=C3F)C[C@@H]12	REAL250004976773	0	35	0.0	-72.27	311.58	1.40	-70.87
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976774	0	30	-1.0	-54.26	282.67	0.45	-53.81
NOCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976775	0	33	-1.0	-54.21	304.22	0.30	-53.91
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976776	0	33	-1.0	-50.82	302.32	-1.76	-52.58
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976777	0	33	-1.0	-56.36	298.13	1.20	-55.16
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976778	0	36	0.0	-45.91	308.59	1.09	-44.82
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976779	0	36	0.0	-44.94	308.59	1.09	-43.85
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976780	0	29	-1.0	-48.35	275.20	-0.74	-49.09
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976781	0	35	-1.0	-49.82	311.36	0.72	-49.10
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976781	1	36	0.0	-47.85	312.49	1.02	-46.83
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1F	REAL250004976782	0	31	0.0	-66.53	283.34	0.22	-66.31
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CC=C3F)C[C@H]12	REAL250004976783	0	35	0.0	-79.49	310.36	1.42	-78.07
O=C([N-]S(=O)(=O)CC1=CC=CC=C1F)C1C=CC[NH2+]C1	REAL250004976784	0	35	0.0	-61.82	305.56	2.10	-59.72
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C(F)F)[C@H]2C[C@H]21	REAL250004976785	0	28	0.0	-67.27	252.96	-1.60	-68.87
NC1(C(=O)[N-]S(=O)(=O)C(F)F)CC2CCC1CC2	REAL250004976786	0	33	-1.0	-44.09	270.94	-1.07	-45.16
[NH3+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CC2CCC1CC2	REAL250004976786	1	34	0.0	-45.94	273.61	-0.73	-46.67
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC1	REAL250004976787	0	30	0.0	-44.97	255.52	-0.48	-45.45
NC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1F	REAL250004976788	0	26	-1.0	-43.92	256.73	-1.23	-45.15
O=C([N-]S(=O)(=O)C(F)F)C12CCC1CC[NH2+]2	REAL250004976789	0	28	0.0	-43.37	246.71	-0.81	-44.18
O=C([N-]S(=O)(=O)C(F)F)C1C[NH2+]CC12CCCCC2	REAL250004976790	0	37	0.0	-55.87	293.69	0.46	-55.41
CN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C(N)=N1	REAL250004976791	0	23	-1.0	-44.77	234.06	-2.33	-47.10
COCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC[NH2+]C1	REAL250004976792	0	34	0.0	-43.63	284.92	-1.12	-44.75
O=C([N-]S(=O)(=O)C(F)F)C12CCC(C[NH2+]1)C2	REAL250004976793	0	28	0.0	-43.56	247.19	-1.02	-44.58
O=C([N-]S(=O)(=O)C(F)F)C12CC1C[NH2+]CCC2	REAL250004976794	0	31	0.0	-61.05	264.12	-0.08	-61.13
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C(F)F	REAL250004976795	0	28	0.0	-37.78	258.16	-0.57	-38.35
O=C([N-]S(=O)(=O)C(F)F)C1CCC2CCCCC2[NH2+]1	REAL250004976796	0	37	0.0	-42.08	295.49	1.03	-41.05
NC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCCCC1	REAL250004976797	0	35	-1.0	-38.76	285.45	-0.76	-39.52
[NH3+]C(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCCCC1	REAL250004976797	1	36	0.0	-43.41	285.91	0.00	-43.41
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976798	0	32	0.0	-62.01	265.06	-1.86	-63.87
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976799	0	33	0.0	-39.82	263.64	-1.36	-41.18
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004976800	0	29	-1.0	-40.14	273.17	0.31	-39.83
[NH3+]C1CC2=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C2C1	REAL250004976801	0	31	0.0	-83.69	281.91	0.14	-83.55
COCC1(C(=O)[N-]S(=O)(=O)C(F)F)CC[NH2+]CC1	REAL250004976802	0	34	0.0	-53.14	284.95	-1.37	-54.51
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976803	0	29	-1.0	-42.45	280.24	-1.54	-43.99
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976803	1	30	0.0	-53.74	281.37	-1.24	-54.98
CN1CC(C(=O)[N-]S(=O)(=O)C(F)F)NCC1=O	REAL250004976804	0	27	-1.0	-38.74	254.84	-4.45	-43.19
CC(C)C(C(=O)[N-]S(=O)(=O)C(F)F)C(C)[NH3+]	REAL250004976805	0	32	0.0	-48.52	265.03	-1.14	-49.66
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976806	0	35	0.0	-38.93	274.99	-1.02	-39.95
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976807	0	30	0.0	-63.34	257.51	-1.70	-65.04
O=C([N-]S(=O)(=O)C(F)F)C1CC12CCC[NH2+]C2	REAL250004976808	0	31	0.0	-46.40	267.52	-0.05	-46.45
CCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC[NH2+]1	REAL250004976809	0	30	0.0	-42.43	256.19	0.00	-42.43
O=C(CCNC(=O)C1CCC[NH2+]1)[N-]S(=O)(=O)C(F)F	REAL250004976810	0	34	0.0	-62.49	302.75	-2.74	-65.23
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976811	0	33	0.0	-43.57	293.12	1.50	-42.07
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CO1	REAL250004976812	0	24	0.0	-71.26	241.76	-2.91	-74.17
NCC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CO1	REAL250004976812	1	23	-1.0	-45.49	238.30	-3.32	-48.81
O=C([N-]S(=O)(=O)C(F)F)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004976813	0	31	0.0	-62.26	282.19	-2.14	-64.40
O=C([N-]S(=O)(=O)C(F)F)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004976813	1	31	0.0	-79.07	283.05	-1.97	-81.04
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976814	0	23	-1.0	-40.82	228.94	-2.84	-43.66
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C(F)F)(C1)C2	REAL250004976815	0	28	0.0	-76.30	257.92	-1.53	-77.83
NC1(C(=O)[N-]S(=O)(=O)C(F)F)CC2(CCC2)C1	REAL250004976816	0	30	-1.0	-42.74	265.03	-1.28	-44.02
[NH3+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CC2(CCC2)C1	REAL250004976816	1	31	0.0	-45.70	269.54	-0.86	-46.56
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C(F)F	REAL250004976817	0	29	0.0	-73.96	269.37	0.11	-73.85
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976818	0	35	0.0	-46.20	281.82	-1.02	-47.22
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976819	0	30	0.0	-52.20	258.52	-0.68	-52.88
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004976820	0	34	0.0	-66.45	292.46	0.84	-65.61
O=C([N-]S(=O)(=O)C(F)F)C(F)C1CC[NH2+]C1	REAL250004976821	0	27	0.0	-47.98	245.90	-1.34	-49.32
[NH3+]CCCCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004976822	0	32	0.0	-78.62	301.07	-3.05	-81.67
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976823	0	29	-1.0	-37.24	271.49	-3.66	-40.90
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976824	0	30	0.0	-42.72	250.34	-1.67	-44.39
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004976825	0	30	0.0	-53.09	254.68	-1.87	-54.96
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976826	0	33	0.0	-41.05	267.64	-1.20	-42.25
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004976827	0	30	0.0	-64.50	262.06	-1.59	-66.09
O=C([N-]S(=O)(=O)C(F)F)C1CC2C=CC1[NH2+]C2	REAL250004976828	0	29	0.0	-33.63	249.77	-0.25	-33.88
O=C([N-]S(=O)(=O)C(F)F)C1CCC(C2CC2)[NH2+]1	REAL250004976829	0	31	0.0	-36.37	274.68	0.32	-36.05
COC1=CC=CC(NCC(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004976830	0	30	-1.0	-40.43	282.46	-0.85	-41.28
CC(C(=O)[N-]S(=O)(=O)C(F)F)N1CCNCC1=O	REAL250004976831	0	30	-1.0	-50.43	268.99	-2.65	-53.08
CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)N1C=C(N)C=N1	REAL250004976832	0	29	-1.0	-41.69	273.45	-2.21	-43.90
CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)N1C=CC(N)=N1	REAL250004976833	0	29	-1.0	-40.62	273.21	-1.22	-41.84
O=C([N-]S(=O)(=O)C(F)F)C1[NH2+]CC12CCOCC2	REAL250004976834	0	32	0.0	-44.23	264.04	-1.90	-46.13
O=C([N-]S(=O)(=O)C(F)F)C1[NH2+]CC12CCCC2	REAL250004976835	0	31	0.0	-39.27	265.07	-0.47	-39.74
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004976836	0	31	0.0	-39.84	273.27	-2.23	-42.07
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976837	0	28	0.0	-56.33	248.48	-2.70	-59.03
CC1=CC=CC2=C1CC(C(=O)[N-]S(=O)(=O)C(F)F)N2	REAL250004976838	0	30	-1.0	-42.44	278.98	0.75	-41.69
O=C([N-]S(=O)(=O)C(F)F)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004976839	0	29	0.0	-51.48	255.89	-2.79	-54.27
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCOC1	REAL250004976840	0	31	0.0	-54.50	259.14	-2.57	-57.07
COCC1(C(=O)[N-]S(=O)(=O)C(F)F)C[NH2+]CCO1	REAL250004976841	0	32	0.0	-45.39	279.22	-3.47	-48.86
COCC1(C(=O)[N-]S(=O)(=O)C(F)F)CNCCO1	REAL250004976841	1	31	-1.0	-41.95	276.14	-4.82	-46.77
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976842	0	27	0.0	-42.91	253.60	-2.82	-45.73
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C(F)F	REAL250004976843	0	30	0.0	-49.33	274.61	0.19	-49.14
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C(F)F	REAL250004976844	0	31	0.0	-54.08	272.61	-0.05	-54.13
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)C(F)F)CCOCC1	REAL250004976845	0	34	0.0	-39.41	268.07	-1.76	-41.17
NCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=CO1	REAL250004976846	0	22	-1.0	-47.02	228.90	-6.86	-53.88
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=CO1	REAL250004976846	1	23	0.0	-52.27	232.36	-6.47	-58.74
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C(F)F)C1(F)F	REAL250004976847	0	24	0.0	-54.29	237.36	-2.60	-56.89
O=C([N-]S(=O)(=O)C(F)F)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004976848	0	31	0.0	-53.44	262.41	-0.36	-53.80
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976849	0	31	0.0	-56.19	278.11	-0.05	-56.24
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004976850	0	30	0.0	-49.46	262.08	-0.75	-50.21
N#CC1C[NH2+]CC12CC(C(=O)[N-]S(=O)(=O)C(F)F)C2	REAL250004976851	0	32	0.0	-81.93	287.30	-0.26	-82.19
O=C([N-]S(=O)(=O)C(F)F)C1[NH2+]CCC2CCCCC21	REAL250004976852	0	37	0.0	-39.22	298.63	1.48	-37.74
[NH3+]CC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCCCC1	REAL250004976853	0	39	0.0	-50.70	302.26	0.74	-49.96
O=C([N-]S(=O)(=O)C(F)F)[C@]12C[C@H]1CCC[NH2+]2	REAL250004976854	0	28	0.0	-42.91	247.48	-0.50	-43.41
[NH3+]CCC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004976855	0	26	0.0	-78.44	266.28	-3.38	-81.82
NC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004976856	0	23	-1.0	-46.51	232.67	-1.15	-47.66
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004976857	0	27	0.0	-79.07	258.51	-1.00	-80.07
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976858	0	29	-1.0	-40.88	273.84	-0.63	-41.51
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976859	0	23	-1.0	-42.22	228.07	-0.87	-43.09
O=C([N-]S(=O)(=O)C(F)F)[C@H]1CC2=CC=CC=C2CN1	REAL250004976860	0	30	-1.0	-41.75	276.29	-0.28	-42.03
O=C([N-]S(=O)(=O)C(F)F)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004976860	1	31	0.0	-37.48	278.67	1.07	-36.41
N[C@H](C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004976861	0	26	-1.0	-42.19	252.40	-1.40	-43.59
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004976862	0	32	0.0	-68.87	285.50	-0.95	-69.82
[NH3+]C(CC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004976863	0	30	0.0	-38.76	273.27	-0.22	-38.98
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004976864	0	27	0.0	-70.11	258.52	-1.01	-71.12
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1N	REAL250004976865	0	26	-1.0	-46.11	250.56	-0.40	-46.51
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=C1N	REAL250004976866	0	26	-1.0	-47.20	250.45	-0.39	-47.59
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004976867	0	26	-1.0	-42.49	255.17	-0.57	-43.06
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C(F)F	REAL250004976868	0	30	0.0	-58.17	258.25	-0.60	-58.77
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2NCCC2=C1	REAL250004976869	0	27	-1.0	-46.77	257.67	0.16	-46.61
O=C([N-]S(=O)(=O)C(F)F)C1CC12CC[NH2+]CC2	REAL250004976870	0	31	0.0	-56.93	268.78	-0.03	-56.96
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C(F)F	REAL250004976871	0	29	0.0	-57.74	254.00	-3.45	-61.19
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004976872	0	30	0.0	-55.79	254.69	-1.84	-57.63
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C(F)F	REAL250004976873	0	26	-1.0	-38.30	252.97	-0.15	-38.45
COC1(C(=O)[N-]S(=O)(=O)C(F)F)CC[NH2+]CC1	REAL250004976874	0	31	0.0	-47.89	259.48	-2.53	-50.42
N[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004976875	0	26	-1.0	-42.16	252.43	-1.40	-43.56
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976876	0	26	-1.0	-38.19	261.12	-2.38	-40.57
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976876	1	27	0.0	-45.83	262.26	-2.08	-47.91
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C(F)F	REAL250004976877	0	33	0.0	-62.70	280.52	0.11	-62.59
O=C([N-]S(=O)(=O)C(F)F)C1NCCC2=CC=CC=C21	REAL250004976878	0	30	-1.0	-44.54	272.20	0.06	-44.48
O=C([N-]S(=O)(=O)C(F)F)C1[NH2+]CCC2=CC=CC=C21	REAL250004976878	1	31	0.0	-40.55	272.80	1.62	-38.93
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976879	0	29	-1.0	-40.80	273.85	-0.63	-41.43
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C(F)F	REAL250004976880	0	33	0.0	-64.63	280.68	0.13	-64.50
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C(F)F	REAL250004976881	0	31	0.0	-64.64	274.81	-0.96	-65.60
NC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004976882	0	26	-1.0	-39.93	252.42	-1.41	-41.34
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C(F)F	REAL250004976883	0	30	0.0	-45.59	258.19	-0.62	-46.21
[NH3+]CC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004976884	0	30	0.0	-48.40	271.67	0.17	-48.23
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC[NH2+]CC1	REAL250004976885	0	30	0.0	-48.99	254.31	-0.94	-49.93
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC[NH2+]C1	REAL250004976886	0	30	0.0	-40.95	254.30	-0.70	-41.65
NC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004976887	0	23	-1.0	-45.38	245.31	-0.70	-46.08
[NH3+]C(CCC(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC=C1	REAL250004976888	0	33	0.0	-61.01	295.58	0.49	-60.52
NC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=C1F	REAL250004976889	0	23	-1.0	-40.79	238.23	-1.06	-41.85
O=C([N-]S(=O)(=O)C(F)F)C1(C(F)(F)F)CC[NH2+]C1	REAL250004976890	0	27	0.0	-47.35	256.52	-1.06	-48.41
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004976891	0	30	0.0	-70.60	261.20	-1.64	-72.24
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004976892	0	30	0.0	-53.97	254.67	-1.84	-55.81
NC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004976893	0	22	-1.0	-43.87	227.66	-2.08	-45.95
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C(F)F	REAL250004976894	0	28	0.0	-37.74	249.63	-2.72	-40.46
O=C(CC1COCCN1)[N-]S(=O)(=O)C(F)F	REAL250004976894	1	27	-1.0	-42.78	249.06	-3.83	-46.61
NCC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004976895	0	22	-1.0	-45.64	241.30	-4.51	-50.15
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004976895	1	23	0.0	-73.27	244.77	-4.12	-77.39
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)C(F)F	REAL250004976896	0	22	-1.0	-40.14	237.14	-2.82	-42.96
NC1(C(=O)[N-]S(=O)(=O)C(F)F)CC2=CC=CC=C2C1	REAL250004976897	0	30	-1.0	-41.31	277.08	-0.30	-41.61
COC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976898	0	30	-1.0	-44.87	279.04	-1.79	-46.66
CS(=O)(=O)CC[C@H](N)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976899	0	28	-1.0	-53.33	278.07	-6.09	-59.42
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC(N)=N1	REAL250004976900	0	22	-1.0	-43.68	236.16	-2.44	-46.12
NC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(Cl)=C1	REAL250004976901	0	23	-1.0	-46.22	245.18	-0.69	-46.91
C=CCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC[NH2+]1	REAL250004976902	0	31	0.0	-39.65	270.43	0.47	-39.18
NC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=CC(Cl)=C1	REAL250004976903	0	26	-1.0	-37.54	269.15	-0.89	-38.43
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)C(F)F	REAL250004976904	0	27	-1.0	-50.09	255.84	-3.93	-54.02
NC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C(O)=C1	REAL250004976905	0	24	-1.0	-48.25	241.43	-2.78	-51.03
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=C1CCCN2	REAL250004976906	0	30	-1.0	-46.69	270.11	0.88	-45.81
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004976907	0	24	0.0	-73.50	241.45	-2.90	-76.40
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)O1	REAL250004976907	1	23	-1.0	-43.58	237.99	-3.31	-46.89
O=C([N-]S(=O)(=O)C(F)F)C12CCC(CC1)[NH2+]2	REAL250004976908	0	28	0.0	-40.07	245.64	-1.00	-41.07
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976909	0	29	0.0	-57.06	253.56	-3.75	-60.81
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C(F)F	REAL250004976910	0	31	0.0	-39.74	277.46	-1.58	-41.32
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)C(F)F	REAL250004976911	0	33	0.0	-57.56	291.36	-3.69	-61.25
[NH3+]C(CC(=O)[N-]S(=O)(=O)C(F)F)CC1=CC=CC=C1	REAL250004976912	0	33	0.0	-40.91	294.47	0.53	-40.38
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976913	0	23	-1.0	-37.52	233.86	-0.80	-38.32
O=C([N-]S(=O)(=O)C(F)F)C1=CC=CC2=C1CC[NH2+]C2	REAL250004976914	0	31	0.0	-65.00	273.06	0.99	-64.01
NC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976915	0	35	-1.0	-37.92	296.71	-0.44	-38.36
[NH3+]C(CC1CCCCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976915	1	36	0.0	-42.54	297.80	-0.15	-42.69
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976916	0	29	-1.0	-41.72	264.89	-0.40	-42.12
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004976917	0	29	-1.0	-40.08	273.83	-0.72	-40.80
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976918	0	22	-1.0	-39.63	225.19	-3.25	-42.88
O=C([N-]S(=O)(=O)C(F)F)C1=NOC2(C1)CCC[NH2+]C2	REAL250004976919	0	32	0.0	-64.05	284.92	-1.75	-65.80
NC1=NC=C(CCC(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004976920	0	25	-1.0	-41.29	261.53	-1.47	-42.76
O=C([N-]S(=O)(=O)C(F)F)C1C[NH2+]CCC1(F)F	REAL250004976921	0	27	0.0	-65.60	249.67	-1.23	-66.83
O=C([N-]S(=O)(=O)C(F)F)C1([NH2+]C2CC2)CCC1	REAL250004976922	0	31	0.0	-42.53	274.55	0.34	-42.19
CN1N=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1N	REAL250004976923	0	23	-1.0	-49.71	236.17	-2.72	-52.43
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976924	0	26	-1.0	-44.64	248.79	-0.55	-45.19
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976925	0	35	0.0	-40.11	265.82	0.57	-39.54
CNC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CN(C)N=C1	REAL250004976926	0	29	-1.0	-47.06	279.60	-2.79	-49.85
C[NH2+]C(C(=O)[N-]S(=O)(=O)C(F)F)C1=CN(C)N=C1	REAL250004976926	1	30	0.0	-42.11	279.02	-1.57	-43.68
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976927	0	27	-1.0	-42.51	266.76	-3.51	-46.02
NC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CSC=N1	REAL250004976928	0	22	-1.0	-45.81	240.05	-4.49	-50.30
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C(F)F	REAL250004976929	0	28	0.0	-64.00	252.54	-2.04	-66.04
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976930	0	30	0.0	-52.31	256.94	-0.73	-53.04
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004976931	0	26	0.0	-78.87	258.07	-4.60	-83.47
O=C(CC1[NH2+]CC2=CC=CC=C21)[N-]S(=O)(=O)C(F)F	REAL250004976932	0	31	0.0	-35.01	280.11	0.93	-34.08
COC1=CC=CC(C(N)C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004976933	0	30	-1.0	-43.18	281.92	-2.11	-45.29
CC1(C(=O)[N-]S(=O)(=O)C(F)F)C[NH2+]CCO1	REAL250004976934	0	28	0.0	-41.47	246.67	-2.85	-44.32
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CNCCO1	REAL250004976934	1	27	-1.0	-38.81	243.59	-4.21	-43.02
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C(F)F	REAL250004976935	0	30	0.0	-59.94	264.45	-0.53	-60.47
O=C([N-]S(=O)(=O)C(F)F)C1=CC=C2C[NH2+]CC2=C1	REAL250004976936	0	28	0.0	-74.30	261.61	0.28	-74.02
NC1=CN=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004976937	0	21	-1.0	-46.33	223.41	-4.05	-50.38
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C(F)F)=C1Cl	REAL250004976938	0	26	-1.0	-43.05	267.07	-0.08	-43.13
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004976939	0	26	-1.0	-41.04	251.79	-0.48	-41.52
O=C(COCC1CCC[NH2+]C1)[N-]S(=O)(=O)C(F)F	REAL250004976940	0	34	0.0	-56.31	296.13	-0.26	-56.57
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC[NH2+]1	REAL250004976941	0	30	0.0	-43.67	253.34	-0.53	-44.20
NC1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C1	REAL250004976942	0	22	-1.0	-49.16	228.56	-3.05	-52.21
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976943	0	27	0.0	-40.68	250.02	-0.97	-41.65
O=C([N-]S(=O)(=O)C(F)F)C1CCCC[NH2+]C1	REAL250004976944	0	30	0.0	-50.16	251.61	-0.76	-50.92
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=N1	REAL250004976945	0	26	0.0	-62.67	253.85	-2.84	-65.51
NCC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC=N1	REAL250004976945	1	25	-1.0	-42.02	250.39	-3.24	-45.26
NC(C(=O)[N-]S(=O)(=O)C(F)F)C1(C(F)(F)F)CC1	REAL250004976946	0	26	-1.0	-40.98	256.52	-2.23	-43.21
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)N=N1	REAL250004976947	0	29	0.0	-78.11	279.57	-3.84	-81.95
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004976948	0	30	0.0	-78.16	276.22	-0.28	-78.44
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C(F)F)N=C1	REAL250004976949	0	25	-1.0	-47.92	248.67	-2.20	-50.12
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976950	0	31	-1.0	-37.81	276.95	-1.55	-39.36
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976950	1	32	0.0	-42.66	278.08	-1.24	-43.90
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976951	0	30	0.0	-49.63	257.29	-1.80	-51.43
O=C([N-]S(=O)(=O)C(F)F)C1(C2CC[NH2+]CC2)CC1	REAL250004976952	0	34	0.0	-54.03	286.11	0.78	-53.25
O=C([N-]S(=O)(=O)C(F)F)C1CCCC12CC[NH2+]CC2	REAL250004976953	0	37	0.0	-58.70	293.47	0.68	-58.02
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004976954	0	29	-1.0	-40.20	258.12	-1.81	-42.01
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004976954	1	30	0.0	-48.80	261.24	-1.55	-50.35
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976955	0	32	-1.0	-40.56	269.02	-1.09	-41.65
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976955	1	33	0.0	-47.39	269.96	-0.90	-48.29
O=C([N-]S(=O)(=O)C(F)F)C1NOC2CCCC21	REAL250004976956	0	28	-1.0	-40.85	249.50	-2.06	-42.91
NC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCOC1	REAL250004976957	0	27	-1.0	-39.98	249.53	-4.22	-44.20
[NH3+]C(C(=O)[N-]S(=O)(=O)C(F)F)C1CCOC1	REAL250004976957	1	28	0.0	-42.81	252.24	-3.90	-46.71
O=C([N-]S(=O)(=O)C(F)F)C1CC2(CC2(F)F)C[NH2+]1	REAL250004976958	0	28	0.0	-41.61	267.05	-0.45	-42.06
O=C([N-]S(=O)(=O)C(F)F)C1NCCC2=C1C=CO2	REAL250004976959	0	27	-1.0	-45.45	257.40	-2.09	-47.54
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976960	0	29	-1.0	-42.55	253.48	-1.94	-44.49
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976960	1	30	0.0	-48.05	255.59	-1.64	-49.69
CC1=NSC(C(=O)[N-]S(=O)(=O)C(F)F)=C1N	REAL250004976961	0	22	-1.0	-40.78	234.44	-2.79	-43.57
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976962	0	30	0.0	-53.96	257.07	-1.12	-55.08
COC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C(F)F)C=C1	REAL250004976963	0	30	-1.0	-40.59	281.91	-2.11	-42.70
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976964	0	26	0.0	-40.25	249.34	-4.38	-44.63
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976964	1	25	-1.0	-36.50	245.87	-4.78	-41.28
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004976965	0	32	-1.0	-38.27	269.88	-1.53	-39.80
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004976965	1	33	0.0	-48.62	279.14	-1.14	-49.76
O=C([N-]S(=O)(=O)C(F)F)C1CCC2C(N1)C2(F)F	REAL250004976966	0	27	-1.0	-40.93	254.75	-1.65	-42.58
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C(F)F)(C1)CO2	REAL250004976967	0	29	0.0	-68.25	264.90	-3.55	-71.80
COC1CC(N)(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004976968	0	27	-1.0	-37.59	253.26	-4.09	-41.68
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004976968	1	28	0.0	-50.81	256.66	-3.80	-54.61
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976969	0	33	0.0	-54.06	268.39	-1.18	-55.24
CC1=NC=C2C(=N1)CNC2C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976970	0	28	-1.0	-43.75	270.47	-3.21	-46.96
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CC(OC)C1	REAL250004976971	0	31	0.0	-47.70	272.53	-2.06	-49.76
CC1(C)COCCC1(N)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976972	0	33	-1.0	-42.32	271.22	-2.91	-45.23
CC1(C)COCCC1([NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976972	1	34	0.0	-44.35	269.50	-2.65	-47.00
N[C@]1(C(=O)[N-]S(=O)(=O)C(F)F)CC[C@H](O)C1	REAL250004976973	0	27	-1.0	-42.86	248.97	-5.84	-48.70
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C(F)F)CC[C@H](O)C1	REAL250004976973	1	28	0.0	-46.63	250.54	-5.61	-52.24
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C(F)F)[NH2+]C1	REAL250004976974	0	33	0.0	-35.82	275.34	-0.02	-35.84
O=C([N-]S(=O)(=O)C(F)F)C12COC(C[NH2+]1)C2	REAL250004976975	0	26	0.0	-41.53	239.01	-3.46	-44.99
O=C([N-]S(=O)(=O)C(F)F)C12COC(CN1)C2	REAL250004976975	1	25	-1.0	-40.84	235.47	-4.66	-45.50
O=C([N-]S(=O)(=O)C(F)F)C1C[NH2+]CCC12CCC2	REAL250004976976	0	34	0.0	-56.02	273.45	0.20	-55.82
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC=C1	REAL250004976977	0	24	0.0	-42.15	243.50	-2.05	-44.20
O=C([N-]S(=O)(=O)C(F)F)C12CC(C[NH2+]1)CCC2	REAL250004976978	0	31	0.0	-40.46	256.83	-0.37	-40.83
CC1=C(C(N)C(=O)[N-]S(=O)(=O)C(F)F)C=NN1C	REAL250004976979	0	29	-1.0	-42.56	273.54	-3.19	-45.75
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CO1	REAL250004976980	0	24	0.0	-48.11	237.85	-3.01	-51.12
NCC1=C(C(=O)[N-]S(=O)(=O)C(F)F)C=CO1	REAL250004976980	1	23	-1.0	-41.61	234.40	-3.42	-45.03
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)C(F)F	REAL250004976981	0	34	0.0	-35.39	289.31	0.73	-34.66
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004976982	0	31	0.0	-37.45	264.48	-0.13	-37.58
CC(C)CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC[NH2+]CC1	REAL250004976983	0	39	0.0	-52.11	298.88	1.65	-50.46
NC(C(=O)[N-]S(=O)(=O)C(F)F)C1CC(F)(F)C1	REAL250004976984	0	26	-1.0	-40.24	256.16	-2.23	-42.47
[NH3+]C(C(=O)[N-]S(=O)(=O)C(F)F)C1CC(F)(F)C1	REAL250004976984	1	27	0.0	-50.34	253.00	-1.76	-52.10
C=CCOCC1(C(=O)[N-]S(=O)(=O)C(F)F)CC[NH2+]C1	REAL250004976985	0	35	0.0	-50.61	306.70	-0.50	-51.11
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004976986	0	27	-1.0	-39.60	253.06	-4.11	-43.71
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004976986	1	28	0.0	-45.66	256.20	-3.83	-49.49
CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC[NH2+]CC1	REAL250004976987	0	34	0.0	-55.72	284.11	0.24	-55.48
O=C([N-]S(=O)(=O)C(F)F)C1CC2(C[NH2+]1)CCCCC2	REAL250004976988	0	37	0.0	-39.47	298.89	0.87	-38.60
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004976989	0	29	-1.0	-44.34	274.99	-2.84	-47.18
NC(C(=O)[N-]S(=O)(=O)C(F)F)C1=CC=C(Cl)C=C1	REAL250004976990	0	26	-1.0	-39.47	269.16	-0.88	-40.35
C=CC1(CC(=O)[N-]S(=O)(=O)C(F)F)CC[NH2+]CC1	REAL250004976991	0	34	0.0	-60.55	275.28	-0.11	-60.66
O=C([N-]S(=O)(=O)C(F)F)C1CC2(CCCC2)C[NH2+]1	REAL250004976992	0	34	0.0	-38.10	283.50	0.31	-37.79
O=C([N-]S(=O)(=O)C(F)F)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004976993	0	34	0.0	-39.13	282.49	0.31	-38.82
O=C([N-]S(=O)(=O)C(F)F)C1CCC2(CCC2)C[NH2+]1	REAL250004976994	0	34	0.0	-36.06	285.28	0.61	-35.45
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)OC=C1	REAL250004976995	0	24	0.0	-45.64	236.22	-3.07	-48.71
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004976996	0	34	0.0	-58.92	294.68	0.75	-58.17
COC1NC(C(=O)[N-]S(=O)(=O)C(F)F)CCC1F	REAL250004976997	0	30	-1.0	-45.45	274.99	-3.83	-49.28
NC(C(=O)[N-]S(=O)(=O)C(F)F)C1CC2CCC1C2	REAL250004976998	0	33	-1.0	-41.71	275.52	-0.51	-42.22
[NH3+]C(C(=O)[N-]S(=O)(=O)C(F)F)C1CC2CCC1C2	REAL250004976998	1	34	0.0	-42.60	275.30	-0.13	-42.73
CC1CCC(C(=O)[N-]S(=O)(=O)C(F)F)[NH2+]C1	REAL250004976999	0	30	0.0	-36.98	261.90	-0.53	-37.51
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977000	0	26	0.0	-48.03	253.73	-3.12	-51.15
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977000	1	25	-1.0	-40.65	250.45	-3.44	-44.09
C=CCC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC[NH2+]CC1	REAL250004977001	0	37	0.0	-46.10	286.56	1.25	-44.85
O=C([N-]S(=O)(=O)C(F)F)C1CC2(CCC2)C[NH2+]1	REAL250004977002	0	31	0.0	-38.38	269.58	-0.15	-38.53
CC1=CC(C)=CC(C(N)C(=O)[N-]S(=O)(=O)C(F)F)=C1	REAL250004977003	0	32	-1.0	-40.78	295.23	-0.07	-40.85
O=C([N-]S(=O)(=O)C(F)F)C1(CF)CC[NH2+]C1	REAL250004977004	0	27	0.0	-50.54	246.38	-1.23	-51.77
CN1N=CC2=C1CCNC2C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977005	0	30	-1.0	-48.76	278.55	-2.56	-51.32
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C(F)F)[NH2+]C1	REAL250004977006	0	30	0.0	-42.39	254.37	-0.75	-43.14
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977007	0	34	0.0	-48.73	276.82	0.14	-48.59
NC1(C(=O)[N-]S(=O)(=O)C(F)F)CC(C(F)F)C1	REAL250004977008	0	26	-1.0	-46.10	251.68	-2.18	-48.28
[NH3+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CC(C(F)F)C1	REAL250004977008	1	27	0.0	-46.77	254.69	-1.95	-48.72
O=C([N-]S(=O)(=O)C(F)F)C1[NH2+]CCC12CC2	REAL250004977009	0	28	0.0	-40.67	250.47	-0.46	-41.13
O=C([N-]S(=O)(=O)C(F)F)C1(C2=CC[NH2+]CC2)CC1	REAL250004977010	0	32	0.0	-65.81	282.61	0.63	-65.18
O=C([N-]S(=O)(=O)C(F)F)C12CC[NH2+]C1CCCCC2	REAL250004977011	0	37	0.0	-45.82	289.98	0.18	-45.64
NC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCCCC1	REAL250004977012	0	32	-1.0	-39.79	261.69	-0.65	-40.44
[NH3+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CCCCCC1	REAL250004977012	1	33	0.0	-45.76	255.75	-0.88	-46.64
CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1CC[NH2+]CC1	REAL250004977013	0	36	0.0	-48.39	286.38	0.20	-48.19
[NH3+]CC1(C2=NOC=C2C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004977014	0	30	0.0	-48.77	284.14	-1.80	-50.57
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004977015	0	31	0.0	-42.10	257.27	-0.22	-42.32
C#CCC1(C(=O)[N-]S(=O)(=O)C(F)F)CC[NH2+]CC1	REAL250004977016	0	32	0.0	-52.78	276.00	0.61	-52.17
O=C([N-]S(=O)(=O)C(F)F)C1CCS(=O)(=O)CN1	REAL250004977017	0	26	-1.0	-45.26	257.23	-6.39	-51.65
CN1C=C2C(=N1)CCNC2C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977018	0	30	-1.0	-42.62	277.88	-2.60	-45.22
O=C([N-]S(=O)(=O)C(F)F)C1CC2(C[NH2+]1)CCOCC2	REAL250004977019	0	35	0.0	-40.11	290.54	-1.54	-41.65
CC1(C)OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)C(F)F)C2	REAL250004977020	0	35	0.0	-69.67	297.06	-2.48	-72.15
NOC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977021	0	30	-1.0	-40.46	289.72	0.67	-39.79
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)C(F)F)C2	REAL250004977022	0	32	0.0	-69.33	283.02	-2.94	-72.27
NC1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC(Cl)=C1	REAL250004977023	0	20	-1.0	-40.10	235.95	-1.46	-41.56
CC(C1=CC=CC=C1)C(N)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977024	0	32	-1.0	-38.31	289.56	0.09	-38.22
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC12CCC2	REAL250004977025	0	31	0.0	-54.79	278.72	-0.91	-55.70
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C(F)F)[NH2+]1	REAL250004977026	0	30	0.0	-34.56	261.59	-0.35	-34.91
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977027	0	31	0.0	-36.86	256.90	-0.56	-37.42
O=C([N-]S(=O)(=O)C(F)F)C12CC1CC[NH2+]CC2	REAL250004977028	0	31	0.0	-63.47	261.23	0.38	-63.09
NC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCCO1	REAL250004977029	0	30	-1.0	-41.53	268.08	-3.10	-44.63
NC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC2CC21	REAL250004977030	0	30	-1.0	-42.95	261.56	-1.18	-44.13
[NH3+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CCCC2CC21	REAL250004977030	1	31	0.0	-45.66	264.14	-1.09	-46.75
O=C([N-]S(=O)(=O)C(F)F)C1(C2CC[NH2+]CC2)CCC1	REAL250004977031	0	37	0.0	-50.75	296.99	1.42	-49.33
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004977032	0	30	0.0	-37.28	262.98	-0.78	-38.06
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004977033	0	30	0.0	-37.95	263.00	-0.77	-38.72
NC1(C(=O)[N-]S(=O)(=O)C(F)F)CC2(C1)CCOCC2	REAL250004977034	0	34	-1.0	-41.70	287.48	-2.93	-44.63
[NH3+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CC2(C1)CCOCC2	REAL250004977034	1	35	0.0	-49.40	290.70	-2.69	-52.09
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCO1	REAL250004977035	0	28	0.0	-47.38	250.74	-3.52	-50.90
O=C([N-]S(=O)(=O)C(F)F)C1(C2=CC[NH2+]CC2)CCC1	REAL250004977036	0	35	0.0	-65.64	296.63	1.00	-64.64
O=C([N-]S(=O)(=O)C(F)F)C1=NOC2=C1C[NH2+]CC2	REAL250004977037	0	27	0.0	-64.55	254.73	-1.55	-66.10
O=C([N-]S(=O)(=O)C(F)F)C1=NOC2=C1CNCC2	REAL250004977037	1	26	-1.0	-45.65	251.64	-2.93	-48.58
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977038	0	32	0.0	-51.86	270.66	-0.95	-52.81
CC(C)(C(=O)[N-]S(=O)(=O)C(F)F)C1CCC[NH2+]1	REAL250004977039	0	33	0.0	-53.16	272.75	-0.04	-53.20
O=C([N-]S(=O)(=O)C(F)F)C1CC2(CCC2)CC[NH2+]1	REAL250004977040	0	34	0.0	-37.44	285.62	0.59	-36.85
NC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCC1	REAL250004977041	0	29	-1.0	-41.63	253.84	-1.65	-43.28
[NH3+]C(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCC1	REAL250004977041	1	30	0.0	-44.16	260.50	-1.24	-45.40
CC(N)(C(=O)[N-]S(=O)(=O)C(F)F)C(F)(F)F	REAL250004977042	0	22	-1.0	-38.42	230.39	-3.45	-41.87
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC2(CCC2)C1	REAL250004977043	0	34	0.0	-54.75	290.86	-0.49	-55.24
O=C([N-]S(=O)(=O)C(F)F)C1(CF)CC[NH2+]CC1	REAL250004977044	0	30	0.0	-43.91	259.10	-0.86	-44.77
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)C(F)F)(CC1)CC2	REAL250004977045	0	34	0.0	-75.79	281.16	-0.94	-76.73
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C(F)F)=N1	REAL250004977046	0	23	-1.0	-49.02	233.97	-3.34	-52.36
O=C([N-]S(=O)(=O)C(F)F)C1[NH2+]CCC12CCC2	REAL250004977047	0	31	0.0	-40.39	265.66	-0.29	-40.68
C[C@@]1(C(=O)[N-]S(=O)(=O)C(F)F)CC[C@@H]([NH3+])C1	REAL250004977048	0	30	0.0	-61.59	261.51	-1.79	-63.38
O=C([N-]S(=O)(=O)C(F)F)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004977049	0	32	0.0	-64.05	268.76	0.38	-63.67
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC12CCOCC2	REAL250004977050	0	35	0.0	-53.31	291.58	-2.05	-55.36
[NH3+]CC12CCC(C(=O)[N-]S(=O)(=O)C(F)F)(CC1)CO2	REAL250004977051	0	35	0.0	-73.53	290.00	-2.26	-75.79
O=C([N-]S(=O)(=O)C(F)F)C1CCC2=CC=CC=C2N1	REAL250004977052	0	30	-1.0	-40.22	275.83	0.86	-39.36
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004977053	0	30	0.0	-38.23	262.87	-0.84	-39.07
O=C([N-]S(=O)(=O)C(F)F)C1CC(F)(F)CC[NH2+]1	REAL250004977054	0	27	0.0	-40.35	252.50	-0.99	-41.34
O=C([N-]S(=O)(=O)C(F)F)C1CC(F)(F)CCN1	REAL250004977054	1	26	-1.0	-38.70	249.91	-2.23	-40.93
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC2CCC1C2	REAL250004977055	0	34	0.0	-51.91	275.98	-0.93	-52.84
O=C([N-]S(=O)(=O)C(F)F)C12C[NH2+]CC1CCCCC2	REAL250004977056	0	37	0.0	-48.30	289.22	0.27	-48.03
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977057	0	34	0.0	-56.62	258.17	-0.50	-57.12
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC2CCC1CC2	REAL250004977058	0	37	0.0	-52.10	285.12	0.47	-51.63
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C(F)F)C[C@@H]2O1	REAL250004977059	0	32	0.0	-34.74	275.82	-1.69	-36.43
N[C@]1(C(=O)[N-]S(=O)(=O)C(F)F)C[C@@H]2CC[C@@H](C2)C1	REAL250004977060	0	33	-1.0	-39.39	266.77	0.09	-39.30
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C(F)F)C[C@@H]2CC[C@@H](C2)C1	REAL250004977060	1	34	0.0	-40.99	271.39	-0.34	-41.33
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C(F)F)(CO1)CCC2	REAL250004977061	0	35	0.0	-69.05	288.15	-2.37	-71.42
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004977062	0	33	0.0	-51.49	277.04	-0.77	-52.26
O=C([N-]S(=O)(=O)C(F)F)C1(C2CC2)CC[NH2+]C1	REAL250004977063	0	31	0.0	-54.17	263.59	0.05	-54.12
NC1=CC=C(C2(C(=O)[N-]S(=O)(=O)C(F)F)CC2)C=C1	REAL250004977064	0	30	-1.0	-44.03	276.28	1.26	-42.77
O=C([N-]S(=O)(=O)C(F)F)C1[NH2+]CCC1C1CC1	REAL250004977065	0	31	0.0	-40.52	268.07	0.68	-39.84
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977066	0	26	-1.0	-38.61	252.22	-2.29	-40.90
NC(CC1=CSC=C1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977067	0	26	-1.0	-39.84	264.05	-1.71	-41.55
NC1(C(=O)[N-]S(=O)(=O)C(F)F)CC2CCC(C2)C1	REAL250004977068	0	33	-1.0	-39.77	266.79	0.09	-39.68
[NH3+]C1(C(=O)[N-]S(=O)(=O)C(F)F)CC2CCC(C2)C1	REAL250004977068	1	34	0.0	-51.36	260.23	-0.95	-52.31
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)C(F)F)C([NH3+])C2	REAL250004977069	0	37	0.0	-53.60	287.46	-0.24	-53.84
N#CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCCNC1	REAL250004977070	0	27	-1.0	-36.70	253.38	-2.70	-39.40
N#CC1(C(=O)[N-]S(=O)(=O)C(F)F)CCC[NH2+]C1	REAL250004977070	1	28	0.0	-51.79	256.39	-1.39	-53.18
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C(F)F)C=N1	REAL250004977071	0	30	0.0	-62.88	279.04	-2.01	-64.89
CC1=CC(C(=O)[N-]S(=O)(=O)C(F)F)=CC(C)=C1C[NH3+]	REAL250004977072	0	33	0.0	-81.33	291.59	0.04	-81.29
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004977073	0	31	0.0	-42.76	266.76	-2.39	-45.15
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004977074	0	32	0.0	-40.01	273.59	-1.35	-41.36
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C(F)F	REAL250004977075	0	30	0.0	-34.42	258.54	-0.33	-34.75
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(F)F	REAL250004977076	0	32	0.0	-39.75	273.76	-1.19	-40.94
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C(F)F	REAL250004977077	0	30	0.0	-45.60	258.20	-0.62	-46.22
NC(CCC(F)(F)F)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977078	0	25	-1.0	-40.85	254.07	-2.49	-43.34
[NH3+]C(CCC(F)(F)F)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977078	1	26	0.0	-47.88	257.15	-2.16	-50.04
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C(CN)S1	REAL250004977079	0	25	-1.0	-47.65	259.58	-3.73	-51.38
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C(C[NH3+])S1	REAL250004977079	1	26	0.0	-72.43	261.80	-3.37	-75.80
[NH3+]CC1=NC(CC(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004977080	0	26	0.0	-58.37	264.93	-3.20	-61.57
NCC1=NC(CC(=O)[N-]S(=O)(=O)C(F)F)=CS1	REAL250004977080	1	25	-1.0	-48.49	261.47	-3.61	-52.10
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004977081	0	22	-1.0	-41.90	241.74	-4.29	-46.19
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C(F)F)S1	REAL250004977081	1	23	0.0	-71.43	245.21	-3.88	-75.31
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977082	0	27	0.0	-63.13	257.99	-2.93	-66.06
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977082	1	26	-1.0	-41.48	254.53	-3.33	-44.81
[NH3+]CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977083	0	36	0.0	-51.40	296.77	0.57	-50.83
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977084	0	35	0.0	-47.45	284.88	-0.47	-47.92
O=C([N-]S(=O)(=O)C(F)F)C1CC2(C1)CCC[NH2+]C2	REAL250004977085	0	34	0.0	-66.48	285.01	0.43	-66.05
CC1(CC(=O)[N-]S(=O)(=O)C(F)F)CC[NH2+]C1	REAL250004977086	0	30	0.0	-49.55	256.62	-0.99	-50.54
O=C([N-]S(=O)(=O)C(F)F)C1CC1C1CCC[NH2+]C1	REAL250004977087	0	34	0.0	-66.38	292.49	0.83	-65.55
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004977088	0	28	0.0	-51.96	248.45	-2.00	-53.96
CN1N=C2CC[NH2+]CC2=C1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977089	0	31	0.0	-53.93	276.24	-0.90	-54.83
O=C([N-]S(=O)(=O)C(F)F)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004977090	0	28	0.0	-65.24	247.64	-0.93	-66.17
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C(F)F)CO1	REAL250004977091	0	28	0.0	-62.83	253.94	-3.91	-66.74
CC1(C(=O)[N-]S(=O)(=O)C(F)F)CC([NH3+])CCO1	REAL250004977092	0	31	0.0	-54.72	266.70	-3.30	-58.02
[NH3+]C1CCOC2(CC(C(=O)[N-]S(=O)(=O)C(F)F)C2)C1	REAL250004977093	0	35	0.0	-69.38	298.29	-2.14	-71.52
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C(F)F)C[C@H]12	REAL250004977094	0	31	0.0	-55.02	262.39	-1.03	-56.05
O=C([N-]S(=O)(=O)C(F)F)C1=CC[NH2+]CCC1	REAL250004977095	0	28	0.0	-63.63	246.73	-0.61	-64.24
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)N=C(CC[NH3+])S1	REAL250004977096	0	29	0.0	-77.08	283.32	-2.62	-79.70
CC[NH2+]CC1CCC(C(=O)[N-]S(=O)(=O)C(F)F)CC1	REAL250004977097	0	39	0.0	-67.02	322.89	1.84	-65.18
O=C(CC1C[NH2+]C2(CCC2)CO1)[N-]S(=O)(=O)C(F)F	REAL250004977098	0	35	0.0	-60.12	297.99	-0.28	-60.40
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC(C(C)[NH3+])=N1	REAL250004977099	0	29	0.0	-68.70	281.86	-2.65	-71.35
CC1=C(C(=O)[N-]S(=O)(=O)C(F)F)SC(C(C)N)=N1	REAL250004977099	1	28	-1.0	-42.28	278.58	-2.98	-45.26
O=C([N-]S(=O)(=O)C(F)F)C1CC[NH2+]C12CCC2	REAL250004977100	0	31	0.0	-51.74	263.65	-0.38	-52.12
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C(F)F)C1	REAL250004977101	0	28	0.0	-63.45	254.86	-1.48	-64.93
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C(F)F	REAL250004977102	0	30	0.0	-49.42	257.82	-0.97	-50.39
O=C([N-]S(=O)(=O)C(F)F)C1C[NH2+]C2(C1)CCOCC2	REAL250004977103	0	35	0.0	-51.45	290.65	-1.25	-52.70
CC1(C)COC(C(=O)[N-]S(=O)(=O)C(F)F)C[NH2+]1	REAL250004977104	0	31	0.0	-55.26	269.10	-1.40	-56.66
CC1(C)COC(C(=O)[N-]S(=O)(=O)C(F)F)CN1	REAL250004977104	1	30	-1.0	-43.71	266.38	-2.61	-46.32
O=C([O-])C1CC12CCC(C(=O)[N-]S(=O)(=O)C(F)F)C2	REAL250004977105	0	30	-2.0	-109.00	282.67	2.34	-106.66
NC(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCOC1	REAL250004977106	0	30	-1.0	-39.24	263.79	-3.45	-42.69
[NH3+]C(C(=O)[N-]S(=O)(=O)C(F)F)C1CCCOC1	REAL250004977106	1	31	0.0	-44.77	266.55	-2.91	-47.68
NC1(C(=O)[N-]S(=O)(=O)C(F)F)CC(F)(F)C1	REAL250004977107	0	23	-1.0	-35.51	233.93	-2.81	-38.32
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977108	0	35	-1.0	-49.01	302.64	-2.34	-51.35
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977108	1	36	0.0	-46.85	305.55	-2.04	-48.89
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977109	0	35	-1.0	-45.85	304.46	-2.30	-48.15
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977109	1	36	0.0	-46.18	305.55	-2.04	-48.22
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977110	0	36	0.0	-45.03	305.99	-1.65	-46.68
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=N1	REAL250004977111	0	34	0.0	-43.24	291.52	-1.08	-44.32
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977112	0	36	0.0	-44.16	305.98	-1.65	-45.81
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CC([NH3+])C3C2)C=N1	REAL250004977113	0	38	0.0	-78.79	315.84	-1.20	-79.99
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)C=N1	REAL250004977114	0	37	0.0	-40.07	307.92	-0.27	-40.34
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)C=N1	REAL250004977115	0	35	0.0	-71.95	302.46	-1.58	-73.53
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCCC1	REAL250004977116	0	37	0.0	-48.98	306.39	-0.42	-49.40
CN1C=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)C=N1	REAL250004977117	0	35	0.0	-48.56	295.91	-0.83	-49.39
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)C=N1	REAL250004977118	0	30	-1.0	-52.43	283.44	-2.30	-54.73
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=N1	REAL250004977119	0	32	0.0	-48.53	281.56	-1.61	-50.14
CN1C=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)C=N1	REAL250004977120	0	35	0.0	-46.58	296.59	-1.01	-47.59
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)C=N1	REAL250004977121	0	38	0.0	-67.70	313.33	-0.06	-67.76
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977122	0	33	-1.0	-45.61	300.07	-2.26	-47.87
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977122	1	34	0.0	-48.23	301.21	-1.98	-50.21
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977123	0	39	0.0	-45.15	327.48	-0.87	-46.02
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977124	0	39	0.0	-44.30	327.48	-0.87	-45.17
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)C=N1	REAL250004977125	0	37	0.0	-60.56	314.31	-0.30	-60.86
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977126	0	34	0.0	-58.35	287.20	-1.50	-59.85
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)C=N1	REAL250004977127	0	35	0.0	-73.25	296.19	-0.46	-73.71
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977128	0	33	0.0	-69.18	284.07	-2.63	-71.81
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977129	0	39	0.0	-50.23	314.24	-1.92	-52.15
CN1C=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)C=N1	REAL250004977130	0	37	0.0	-60.40	307.21	-1.13	-61.53
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)CCCCC#N)C=N1	REAL250004977131	0	36	-1.0	-54.25	327.68	-1.57	-55.82
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N)C=N1	REAL250004977131	1	37	0.0	-58.29	330.77	-1.23	-59.52
CN1C=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=N1	REAL250004977132	0	31	0.0	-51.47	278.40	-2.80	-54.27
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977133	0	33	0.0	-43.80	282.43	-2.70	-46.50
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=N1	REAL250004977134	0	32	0.0	-79.16	286.20	-2.26	-81.42
CN1C=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=N1	REAL250004977135	0	34	0.0	-47.26	293.02	-1.80	-49.06
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C(C)[NH3+]	REAL250004977136	0	39	0.0	-49.07	314.28	-1.04	-50.11
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)C=N1	REAL250004977137	0	33	-1.0	-47.27	308.10	-2.33	-49.60
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)C=N1	REAL250004977137	1	34	0.0	-53.63	309.26	-2.01	-55.64
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)C=N1	REAL250004977138	0	37	0.0	-69.62	306.87	-1.61	-71.23
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)C=N1	REAL250004977139	0	38	0.0	-69.23	319.85	-0.05	-69.28
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC[NH2+]1	REAL250004977140	0	37	0.0	-46.90	305.84	-0.17	-47.07
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004977141	0	34	0.0	-61.73	296.26	-1.10	-62.83
CN1C=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)C=N1	REAL250004977142	0	31	0.0	-78.01	291.13	-2.91	-80.92
CN1C=C(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)C=N1	REAL250004977142	1	30	-1.0	-53.11	287.67	-3.32	-56.43
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)C=N1	REAL250004977143	0	30	-1.0	-48.11	278.30	-2.81	-50.92
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977144	0	34	0.0	-58.86	295.17	-3.20	-62.06
CN1C=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=N1	REAL250004977145	0	34	0.0	-61.58	297.00	-1.99	-63.57
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)C=N1	REAL250004977146	0	35	0.0	-83.08	307.30	-1.55	-84.63
CN1C=C(S(=O)(=O)[N-]C(=O)C2(N)CC3(CCC3)C2)C=N1	REAL250004977147	0	37	-1.0	-47.76	319.47	-1.17	-48.93
CN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)C=N1	REAL250004977147	1	38	0.0	-51.65	316.49	-0.94	-52.59
CN1C=C(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)C=N1	REAL250004977148	0	36	0.0	-81.74	318.75	0.10	-81.64
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977149	0	37	0.0	-57.85	307.65	-0.58	-58.43
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=N1	REAL250004977150	0	34	0.0	-72.33	296.42	-2.09	-74.42
CN1C=C(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)C=N1	REAL250004977151	0	34	0.0	-63.82	295.70	-1.29	-65.11
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])C=N1	REAL250004977152	0	35	0.0	-51.20	298.81	-4.07	-55.27
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977153	0	36	-1.0	-47.33	320.35	-3.59	-50.92
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=N1	REAL250004977154	0	34	0.0	-40.30	287.00	-2.04	-42.34
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)C=N1	REAL250004977155	0	37	0.0	-69.61	310.58	-1.64	-71.25
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])C=N1	REAL250004977156	0	37	0.0	-49.63	299.71	-1.58	-51.21
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)C=N1	REAL250004977157	0	37	0.0	-59.70	304.05	-1.82	-61.52
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])C=N1	REAL250004977158	0	37	0.0	-70.44	311.51	-1.55	-71.99
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC[NH2+]1	REAL250004977159	0	37	0.0	-64.58	310.96	-0.58	-65.16
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=N1	REAL250004977160	0	31	0.0	-59.20	275.28	-2.64	-61.84
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)C=N1	REAL250004977161	0	36	0.0	-60.36	301.42	-0.51	-60.87
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)C=N1	REAL250004977162	0	38	0.0	-41.27	324.05	0.32	-40.95
CN1C=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)C=N1	REAL250004977163	0	38	0.0	-49.20	316.17	-0.70	-49.90
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])C=N1	REAL250004977164	0	35	0.0	-66.47	297.80	-2.56	-69.03
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=N1	REAL250004977165	0	32	0.0	-46.34	276.88	-1.42	-47.76
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC2CCC[NH2+]C2)C=N1	REAL250004977166	0	38	0.0	-72.20	324.80	0.06	-72.14
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=N1	REAL250004977167	0	32	0.0	-45.65	278.15	-2.81	-48.46
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977168	0	30	-1.0	-47.31	293.66	-2.54	-49.85
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)OC(C[NH3+])=C1	REAL250004977169	0	34	0.0	-80.61	308.72	-2.22	-82.83
CC1=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)OC(CN)=C1	REAL250004977169	1	33	-1.0	-52.60	305.25	-2.62	-55.22
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=NN2C)C=N1	REAL250004977170	0	34	0.0	-48.96	302.98	-2.78	-51.74
CN1C=C(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)C=N1	REAL250004977171	0	37	0.0	-54.98	323.98	0.20	-54.78
CN1C=C(S(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)C=N1	REAL250004977172	0	38	0.0	-60.17	321.98	-0.03	-60.20
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)C=N1	REAL250004977173	0	29	-1.0	-55.72	278.27	-6.83	-62.55
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)C=N1	REAL250004977173	1	30	0.0	-59.35	281.74	-6.43	-65.78
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)C=N1	REAL250004977174	0	31	0.0	-60.62	286.72	-2.52	-63.14
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)C=N1	REAL250004977175	0	38	0.0	-59.38	311.81	-0.32	-59.70
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977176	0	38	0.0	-54.35	325.73	-0.06	-54.41
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=N1	REAL250004977177	0	32	0.0	-44.28	275.67	-1.58	-45.86
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977178	0	37	0.0	-55.20	311.45	-0.70	-55.90
CN1C=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)C=N1	REAL250004977179	0	35	0.0	-36.74	287.49	-0.05	-36.79
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)C=N1	REAL250004977180	0	35	0.0	-59.89	290.36	-1.16	-61.05
CN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)C=N1	REAL250004977181	0	35	0.0	-47.05	296.89	-0.48	-47.53
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=N1	REAL250004977182	0	31	0.0	-43.60	271.04	-1.86	-45.46
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=N1	REAL250004977183	0	34	0.0	-66.23	289.96	-1.28	-67.51
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)C=N1	REAL250004977184	0	30	-1.0	-54.00	282.17	-1.15	-55.15
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)C=N1	REAL250004977185	0	30	-1.0	-54.63	282.05	-1.14	-55.77
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)C=N1	REAL250004977186	0	34	0.0	-86.37	307.89	-0.98	-87.35
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=N1	REAL250004977187	0	34	0.0	-60.64	289.85	-1.30	-61.94
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977188	0	32	-1.0	-49.32	278.63	-3.01	-52.33
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977188	1	33	0.0	-47.20	283.04	-2.37	-49.57
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977189	0	35	-1.0	-48.88	302.45	-2.36	-51.24
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977189	1	36	0.0	-48.64	304.59	-1.78	-50.42
CN1C=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=N1	REAL250004977190	0	33	0.0	-72.40	291.88	-2.49	-74.89
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)C=N1	REAL250004977191	0	30	-1.0	-48.40	281.54	-7.50	-55.90
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)C=N1	REAL250004977192	0	30	-1.0	-50.51	277.45	-0.81	-51.32
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977193	0	39	0.0	-44.01	322.80	0.01	-44.00
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C2=CC=CC=C2)C=N1	REAL250004977194	0	33	-1.0	-48.01	301.78	-1.38	-49.39
CN1C=C(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])C=N1	REAL250004977195	0	39	0.0	-76.39	334.88	-0.93	-77.32
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)C=N1	REAL250004977196	0	35	-1.0	-49.26	294.43	-2.20	-51.46
CN1C=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)C=N1	REAL250004977197	0	33	-1.0	-47.76	286.87	-2.42	-50.18
CN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=N1	REAL250004977197	1	34	0.0	-51.18	290.78	-2.21	-53.39
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)C=N1	REAL250004977198	0	34	0.0	-77.92	307.90	-0.99	-78.91
CN1C=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=N1	REAL250004977199	0	36	0.0	-74.23	313.38	-1.71	-75.94
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C=C1N	REAL250004977200	0	33	-1.0	-54.53	299.94	-0.39	-54.92
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=CC=C1N	REAL250004977201	0	33	-1.0	-55.55	299.83	-0.37	-55.92
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=C2)C=N1	REAL250004977202	0	33	-1.0	-50.84	304.55	-0.56	-51.40
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=CC(N)=C2)C=N1	REAL250004977203	0	33	-1.0	-50.89	304.55	-0.57	-51.46
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)C=N1	REAL250004977204	0	37	0.0	-65.20	307.65	-0.55	-65.75
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=N1	REAL250004977205	0	32	0.0	-44.05	281.12	-1.22	-45.27
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)C=N1	REAL250004977206	0	33	-1.0	-47.26	290.56	-2.03	-49.29
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=N1	REAL250004977206	1	34	0.0	-48.77	291.45	-1.73	-50.50
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977207	0	35	-1.0	-46.82	302.65	-2.23	-49.05
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977207	1	36	0.0	-47.49	303.57	-1.96	-49.45
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=N1	REAL250004977208	0	31	0.0	-56.73	271.10	-2.05	-58.78
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)C=N1	REAL250004977209	0	38	0.0	-66.47	318.17	0.02	-66.45
CN1C=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=N1	REAL250004977210	0	31	0.0	-67.42	286.30	-6.21	-73.63
CN1C=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)C=N1	REAL250004977210	1	30	-1.0	-46.66	283.00	-6.62	-53.28
CN1C=C(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)C=N1	REAL250004977211	0	36	0.0	-64.27	303.37	-3.39	-67.66
CN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=N1	REAL250004977212	0	34	0.0	-43.60	302.42	-0.34	-43.94
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)C=N1	REAL250004977213	0	37	0.0	-60.63	304.07	-1.79	-62.42
CN1C=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=N1	REAL250004977214	0	34	0.0	-53.68	302.30	-0.63	-54.31
CN1C=C(S(=O)(=O)[N-]C(=O)CNC2=CC=CC=C2)C=N1	REAL250004977215	0	33	-1.0	-46.16	302.35	-0.13	-46.29
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977216	0	33	0.0	-41.67	287.92	-1.38	-43.05
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977217	0	36	0.0	-53.82	309.47	-0.82	-54.64
CN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=N1	REAL250004977218	0	31	0.0	-41.62	280.74	-1.19	-42.81
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=N1	REAL250004977219	0	34	0.0	-42.37	289.93	-1.03	-43.40
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977220	0	33	-1.0	-49.76	308.54	-2.40	-52.16
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977220	1	34	0.0	-50.62	311.63	-2.06	-52.68
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977221	0	32	-1.0	-45.41	281.88	-2.66	-48.07
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977221	1	33	0.0	-47.22	283.00	-2.36	-49.58
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=N1	REAL250004977222	0	31	0.0	-44.74	272.23	-1.92	-46.66
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H](N)C2=CC=CC=C2)C=N1	REAL250004977223	0	33	-1.0	-48.01	301.80	-1.38	-49.39
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=N1	REAL250004977224	0	34	0.0	-42.12	289.95	-1.03	-43.15
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977225	0	33	-1.0	-49.58	308.55	-2.40	-51.98
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977225	1	34	0.0	-49.68	311.63	-2.06	-51.74
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977226	0	32	-1.0	-45.46	281.91	-2.66	-48.12
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977226	1	33	0.0	-46.84	281.70	-2.69	-49.53
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977227	0	35	-1.0	-45.56	299.95	-2.01	-47.57
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977227	1	36	0.0	-46.65	301.02	-1.72	-48.37
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=N1	REAL250004977228	0	32	0.0	-71.05	283.99	-1.25	-72.30
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=N1	REAL250004977229	0	34	0.0	-41.44	291.49	-0.97	-42.41
CN1C=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=N1	REAL250004977230	0	32	0.0	-63.55	282.03	-2.47	-66.02
CN1C=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)C=N1	REAL250004977230	1	31	-1.0	-51.08	278.87	-3.83	-54.91
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250004977231	0	31	0.0	-67.74	275.20	-2.87	-70.61
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977232	0	32	-1.0	-48.74	285.31	-2.86	-51.60
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977232	1	33	0.0	-47.42	288.40	-2.53	-49.95
CN1C=C(S(=O)(=O)[N-]C(=O)C2CSCN2)C=N1	REAL250004977233	0	28	-1.0	-47.55	270.28	-3.23	-50.78
CN1C=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)C=N1	REAL250004977233	1	29	0.0	-42.22	273.03	-2.02	-44.24
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977234	0	33	-1.0	-49.83	297.48	-4.56	-54.39
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977234	1	34	0.0	-48.80	300.57	-4.23	-53.03
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977235	0	35	-1.0	-45.71	308.76	-2.05	-47.76
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977235	1	36	0.0	-47.41	309.89	-1.75	-49.16
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)C2=CC=CC=C2)C=N1	REAL250004977236	0	33	-1.0	-50.42	301.79	-1.38	-51.80
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)C=N1	REAL250004977237	0	37	0.0	-52.82	307.57	-0.57	-53.39
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)C=N1	REAL250004977238	0	37	0.0	-56.79	303.69	-0.89	-57.68
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)C=N1	REAL250004977239	0	37	0.0	-46.05	303.66	-0.65	-46.70
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=N1	REAL250004977240	0	34	0.0	-57.79	290.51	-1.57	-59.36
CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC[NH2+]C1	REAL250004977241	0	37	0.0	-52.76	305.10	-0.29	-53.05
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(N)=C2)C=N1	REAL250004977242	0	30	-1.0	-48.50	287.61	-1.05	-49.55
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)C=N1	REAL250004977243	0	37	0.0	-77.86	310.57	-1.63	-79.49
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)C=N1	REAL250004977244	0	37	0.0	-60.56	304.05	-1.79	-62.35
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977245	0	36	0.0	-44.81	301.15	-1.90	-46.71
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)C=N1	REAL250004977246	0	29	-1.0	-51.69	277.03	-2.07	-53.76
CN1C=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=N1	REAL250004977247	0	30	-1.0	-47.32	270.67	-3.03	-50.35
CN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=N1	REAL250004977247	1	31	0.0	-50.26	272.59	-2.72	-52.98
CN1C=C(S(=O)(=O)[N-]C(=O)C2COCCN2)C=N1	REAL250004977248	0	31	-1.0	-47.28	278.13	-4.80	-52.08
CN1C=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)C=N1	REAL250004977248	1	32	0.0	-42.25	281.11	-3.42	-45.67
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=N1	REAL250004977249	0	34	0.0	-45.91	289.40	-1.15	-47.06
CN1C=C(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)C=N1	REAL250004977250	0	35	0.0	-42.21	299.00	-2.67	-44.88
CN1C=C(S(=O)(=O)[N-]C(=O)CC2COCCN2)C=N1	REAL250004977250	1	34	-1.0	-50.79	298.45	-3.81	-54.60
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)C=N1	REAL250004977251	0	31	-1.0	-47.32	278.13	-4.80	-52.12
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)C=N1	REAL250004977251	1	32	0.0	-42.20	281.12	-3.42	-45.62
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)S2)C=N1	REAL250004977252	0	26	-1.0	-51.84	268.47	-3.01	-54.85
CN1C=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=N1	REAL250004977253	0	31	0.0	-63.30	282.69	-3.60	-66.90
CN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C=N1	REAL250004977254	0	36	0.0	-64.26	304.74	-2.11	-66.37
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977255	0	33	0.0	-66.13	288.35	-2.55	-68.68
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC[NH2+]1	REAL250004977256	0	38	0.0	-48.13	321.18	0.21	-47.92
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)C=N1	REAL250004977257	0	37	0.0	-41.18	301.97	-0.61	-41.79
CN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=N1	REAL250004977258	0	33	0.0	-60.95	280.95	-2.90	-63.85
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2O)C=N1	REAL250004977259	0	31	-1.0	-56.39	290.81	-2.60	-58.99
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)C=N1	REAL250004977260	0	31	0.0	-80.22	290.83	-2.90	-83.12
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)C=N1	REAL250004977260	1	30	-1.0	-53.93	287.36	-3.31	-57.24
CN1C=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)C=N1	REAL250004977261	0	35	0.0	-45.70	296.60	-1.10	-46.80
CN1C=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)C=N1	REAL250004977262	0	31	0.0	-57.70	277.19	-2.03	-59.73
CN1C=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)C=N1	REAL250004977263	0	36	0.0	-62.40	302.93	-3.70	-66.10
CN1C=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=N1	REAL250004977264	0	34	0.0	-43.06	291.79	-1.47	-44.53
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2N)C=N1	REAL250004977265	0	30	-1.0	-45.20	283.23	-0.74	-45.94
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977266	0	30	-1.0	-46.61	278.22	-5.30	-51.91
CN1C=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)C=N1	REAL250004977267	0	35	0.0	-60.84	301.92	-0.92	-61.76
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)C=N1	REAL250004977268	0	29	-1.0	-47.65	276.09	-3.38	-51.03
CN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C=N1	REAL250004977269	0	36	0.0	-69.98	295.33	-2.06	-72.04
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)C=N1	REAL250004977270	0	35	0.0	-69.11	303.89	-0.76	-69.87
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=N1	REAL250004977271	0	31	0.0	-55.71	273.64	-2.34	-58.05
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977272	0	31	0.0	-63.71	281.31	-3.86	-67.57
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977273	0	29	0.0	-45.44	276.50	-1.40	-46.84
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977273	1	28	-1.0	-48.72	273.52	-2.78	-51.50
CN1C=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)C=N1	REAL250004977274	0	38	0.0	-46.68	323.07	0.41	-46.27
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)C=N1	REAL250004977275	0	32	0.0	-69.41	298.23	-3.79	-73.20
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=C(CN)N=C2)C=N1	REAL250004977275	1	31	-1.0	-45.98	294.77	-4.19	-50.17
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)C=N1	REAL250004977276	0	30	-1.0	-47.75	282.35	-2.21	-49.96
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)C=N1	REAL250004977277	0	30	-1.0	-58.50	285.54	-2.73	-61.23
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977278	0	33	-1.0	-53.08	298.18	-0.48	-53.56
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)C=N1	REAL250004977279	0	38	0.0	-60.93	321.76	-2.33	-63.26
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977280	0	38	-1.0	-49.33	320.89	-1.70	-51.03
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977280	1	39	0.0	-48.85	322.60	-1.13	-49.98
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977281	0	36	0.0	-42.99	310.04	-0.46	-43.45
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CCC1	REAL250004977282	0	34	0.0	-48.51	288.51	-1.03	-49.54
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977283	0	33	0.0	-42.18	287.64	-1.41	-43.59
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977284	0	36	0.0	-41.85	309.13	-0.65	-42.50
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977285	0	34	0.0	-40.29	299.38	-0.69	-40.98
CN1C=C(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)C=N1	REAL250004977286	0	35	0.0	-70.19	301.92	-1.94	-72.13
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977287	0	37	0.0	-58.56	306.33	-0.68	-59.24
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)C=N1	REAL250004977288	0	33	0.0	-86.47	307.45	-4.61	-91.08
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=N1	REAL250004977289	0	34	0.0	-65.45	291.41	-1.25	-66.70
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=N1	REAL250004977290	0	32	0.0	-63.55	282.03	-2.47	-66.02
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)C=N1	REAL250004977290	1	31	-1.0	-51.11	278.87	-3.83	-54.94
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)C=N1	REAL250004977291	0	29	-1.0	-56.27	278.08	-2.18	-58.45
CN1C=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=N1	REAL250004977292	0	34	0.0	-46.57	289.63	-2.16	-48.73
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)C=N1	REAL250004977293	0	35	0.0	-48.85	296.03	-2.82	-51.67
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CNCCO2)C=N1	REAL250004977293	1	34	-1.0	-51.07	294.95	-4.13	-55.20
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)C=N1	REAL250004977294	0	33	-1.0	-48.71	295.19	-2.06	-50.77
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=N1	REAL250004977294	1	34	0.0	-45.46	300.01	-1.79	-47.25
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)C=N1	REAL250004977295	0	37	0.0	-66.59	313.82	-0.51	-67.10
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)C=N1	REAL250004977296	0	28	-1.0	-54.47	272.79	-4.03	-58.50
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977297	0	36	-1.0	-48.47	319.62	-1.52	-49.99
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977297	1	37	0.0	-47.16	322.71	-1.19	-48.35
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=N1	REAL250004977298	0	32	0.0	-63.54	282.04	-2.47	-66.01
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)C=N1	REAL250004977298	1	31	-1.0	-51.24	278.85	-3.83	-55.07
CN1C=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)C=N1	REAL250004977299	0	39	0.0	-43.46	314.54	-1.41	-44.87
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)C=N1	REAL250004977300	0	37	0.0	-53.85	303.21	-0.85	-54.70
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)C=N1	REAL250004977301	0	33	-1.0	-49.08	291.75	-2.31	-51.39
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=N1	REAL250004977301	1	34	0.0	-47.26	294.80	-1.95	-49.21
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977302	0	33	0.0	-57.78	288.01	-1.52	-59.30
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2N)C=N1	REAL250004977303	0	33	-1.0	-49.16	301.17	-0.47	-49.63
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977304	0	33	0.0	-44.78	282.21	-1.54	-46.32
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=N1	REAL250004977305	0	31	0.0	-66.62	274.63	-2.90	-69.52
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)C=N1	REAL250004977306	0	37	0.0	-47.69	302.72	-0.47	-48.16
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=N1	REAL250004977307	0	33	0.0	-63.95	282.56	-2.78	-66.73
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)C=N1	REAL250004977308	0	29	-1.0	-57.76	277.94	-3.03	-60.79
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])C=N1	REAL250004977309	0	34	0.0	-46.72	299.33	-0.88	-47.60
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)C=N1	REAL250004977310	0	37	0.0	-70.47	301.21	-0.82	-71.29
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004977311	0	37	0.0	-43.15	311.28	-0.49	-43.64
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)C=N1	REAL250004977312	0	37	0.0	-56.51	300.99	-0.75	-57.26
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)C=N1	REAL250004977313	0	33	0.0	-69.69	303.23	-2.84	-72.53
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(CN)=C2)C=N1	REAL250004977313	1	32	-1.0	-48.88	299.77	-3.24	-52.12
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977314	0	36	0.0	-67.31	313.62	-0.62	-67.93
CN1C=C(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=N2)C=N1	REAL250004977315	0	32	-1.0	-56.27	298.04	-2.18	-58.45
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)=C1	REAL250004977316	0	33	-1.0	-54.13	302.07	-0.23	-54.36
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977317	0	38	-1.0	-48.86	324.38	-1.56	-50.42
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977317	1	39	0.0	-47.65	327.46	-1.24	-48.89
CN1C=C(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])C=N1	REAL250004977318	0	37	0.0	-65.64	311.34	-1.57	-67.21
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CCC2[NH2+]C3)C=N1	REAL250004977319	0	38	0.0	-62.62	306.43	-0.42	-63.04
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)C=N1	REAL250004977320	0	39	0.0	-42.50	314.54	-1.41	-43.91
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)C=N1	REAL250004977321	0	28	-1.0	-46.76	270.46	-3.39	-50.15
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)C=N1	REAL250004977321	1	29	0.0	-42.87	272.83	-2.02	-44.89
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977322	0	34	0.0	-45.83	286.89	-1.23	-47.06
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)C=N1	REAL250004977323	0	30	-1.0	-50.82	279.06	-7.47	-58.29
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004977324	0	36	-1.0	-48.11	307.49	-1.79	-49.90
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004977324	1	37	0.0	-51.15	310.62	-1.54	-52.69
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)C2CCOC2)C=N1	REAL250004977325	0	34	-1.0	-45.24	299.32	-4.14	-49.38
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)C=N1	REAL250004977325	1	35	0.0	-52.89	294.90	-3.68	-56.57
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977326	0	39	0.0	-43.79	319.15	-1.27	-45.06
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977327	0	32	-1.0	-47.06	296.85	-3.59	-50.65
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=N1	REAL250004977328	0	32	0.0	-40.67	278.10	-4.66	-45.33
CN1C=C(S(=O)(=O)[N-]C(=O)C2C3NCCOC32)C=N1	REAL250004977329	0	32	-1.0	-49.00	286.49	-4.29	-53.29
CN1C=C(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)C=N1	REAL250004977329	1	33	0.0	-55.59	281.11	-2.08	-57.67
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977330	0	34	0.0	-42.81	298.94	-4.09	-46.90
CN1C=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)C=N1	REAL250004977331	0	35	0.0	-44.57	286.95	-0.26	-44.83
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=N1	REAL250004977332	0	30	-1.0	-49.47	275.35	-2.88	-52.35
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=N1	REAL250004977332	1	31	0.0	-49.97	274.45	-2.57	-52.54
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977333	0	36	-1.0	-50.76	302.86	-1.90	-52.66
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977333	1	37	0.0	-51.78	304.96	-1.60	-53.38
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977334	0	37	0.0	-59.45	306.43	-1.11	-60.56
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])N=NN2C)C=N1	REAL250004977335	0	33	0.0	-45.89	298.71	-4.35	-50.24
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(CN)N=NN2C)C=N1	REAL250004977335	1	32	-1.0	-45.42	295.25	-4.74	-50.16
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)C=N1	REAL250004977336	0	33	0.0	-77.39	302.92	-2.81	-80.20
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004977337	0	34	-1.0	-45.39	302.60	-4.06	-49.45
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)C=N1	REAL250004977338	0	35	0.0	-74.22	302.67	-2.81	-77.03
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977339	0	33	0.0	-68.95	287.55	-2.77	-71.72
CN1C=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCC3)C=N1	REAL250004977340	0	38	0.0	-62.51	315.69	-0.50	-63.01
CN1C=C(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)C=N1	REAL250004977341	0	37	0.0	-60.54	314.28	-0.23	-60.77
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)CC1	REAL250004977342	0	31	0.0	-49.76	278.86	-1.76	-51.52
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977343	0	35	-1.0	-45.70	308.76	-2.05	-47.75
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977343	1	36	0.0	-47.40	309.89	-1.75	-49.15
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)C=N1	REAL250004977344	0	29	-1.0	-50.03	277.41	-2.06	-52.09
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@]2(N)CC[C@H](O)C2)C=N1	REAL250004977345	0	34	-1.0	-51.63	297.33	-5.77	-57.40
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)C=N1	REAL250004977345	1	35	0.0	-50.09	299.95	-5.57	-55.66
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)C=N1	REAL250004977346	0	33	-1.0	-48.98	287.05	-1.95	-50.93
CN1C=C(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)C=N1	REAL250004977347	0	33	0.0	-45.34	288.34	-3.43	-48.77
CN1C=C(S(=O)(=O)[N-]C(=O)C23COC(CN2)C3)C=N1	REAL250004977347	1	32	-1.0	-48.08	285.36	-4.63	-52.71
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=N1	REAL250004977348	0	34	0.0	-69.85	292.32	-2.28	-72.13
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=N1	REAL250004977349	0	29	0.0	-66.22	266.09	-2.15	-68.37
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)CN2C=NC=N2)C=N1	REAL250004977350	0	32	-1.0	-46.49	300.49	-1.76	-48.25
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=N1	REAL250004977351	0	32	0.0	-65.09	281.28	-1.24	-66.33
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977352	0	30	-1.0	-45.44	279.08	-3.08	-48.52
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977352	1	31	0.0	-44.62	281.21	-2.77	-47.39
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977353	0	30	-1.0	-49.61	274.86	-6.75	-56.36
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3[NH3+])C=N1	REAL250004977354	0	38	0.0	-44.42	302.30	-0.96	-45.38
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977355	0	30	-1.0	-49.61	274.86	-6.75	-56.36
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=N1	REAL250004977356	0	34	0.0	-61.80	289.84	-1.30	-63.10
CN1C=C(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)C=N1	REAL250004977357	0	35	0.0	-70.00	307.44	-1.53	-71.53
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C2CC2)C=N1	REAL250004977358	0	38	0.0	-63.53	319.97	-0.02	-63.55
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)C=N1	REAL250004977359	0	38	0.0	-45.38	306.19	-0.37	-45.75
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)C=N1	REAL250004977360	0	31	0.0	-55.05	287.23	-2.96	-58.01
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)C=N1	REAL250004977360	1	30	-1.0	-49.77	283.77	-3.37	-53.14
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)C=N1	REAL250004977361	0	38	0.0	-41.76	313.98	-0.07	-41.83
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004977362	0	37	0.0	-50.71	304.51	-0.74	-51.45
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CC3(CC3)C[NH2+]2)C=N1	REAL250004977363	0	38	0.0	-41.57	323.30	0.27	-41.30
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977364	0	31	-1.0	-46.58	288.66	-1.00	-47.58
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004977365	0	34	-1.0	-45.39	302.61	-4.06	-49.45
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977366	0	37	0.0	-45.57	300.10	-0.47	-46.04
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C1	REAL250004977367	0	37	0.0	-62.10	310.68	-0.70	-62.80
CN1C=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])C=N1	REAL250004977368	0	31	0.0	-75.22	293.41	-2.70	-77.92
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=N1	REAL250004977369	0	34	0.0	-43.03	291.79	-1.47	-44.50
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=N1	REAL250004977370	0	34	0.0	-44.10	295.98	-1.68	-45.78
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)C=N1	REAL250004977371	0	34	0.0	-43.81	298.02	-0.89	-44.70
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C[NH2+]1	REAL250004977372	0	37	0.0	-49.01	304.67	-0.61	-49.62
CN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)C=N1	REAL250004977373	0	31	0.0	-52.65	285.61	-3.03	-55.68
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)[NH2+]C1	REAL250004977374	0	37	0.0	-42.03	311.25	-0.52	-42.55
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977375	0	33	0.0	-53.37	303.10	-3.08	-56.45
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977375	1	32	-1.0	-47.83	299.64	-3.40	-51.23
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977376	0	35	-1.0	-47.11	295.67	-2.37	-49.48
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977376	1	36	0.0	-47.66	296.29	-2.13	-49.79
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)C=N1	REAL250004977377	0	38	0.0	-42.73	318.96	-0.13	-42.86
CN1C=C(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)C=N1	REAL250004977378	0	34	0.0	-59.27	296.03	-1.46	-60.73
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)[NH2+]C1	REAL250004977379	0	37	0.0	-47.17	303.74	-0.69	-47.86
CN1C=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])C=N1	REAL250004977380	0	34	0.0	-68.39	303.64	-3.89	-72.28
CN1C=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)C=N1	REAL250004977381	0	35	0.0	-44.80	299.85	-0.45	-45.25
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)C=N1	REAL250004977382	0	38	0.0	-47.03	307.19	-0.24	-47.27
CN1C=C(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)C=N1	REAL250004977383	0	30	-1.0	-53.94	285.31	-3.14	-57.08
CN1C=C(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)C=N1	REAL250004977384	0	35	0.0	-69.12	307.26	-1.56	-70.68
CN1C=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=N1	REAL250004977385	0	34	0.0	-67.28	299.32	-2.07	-69.35
CN1C=C(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250004977386	0	37	0.0	-73.70	318.17	-1.31	-75.01
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=N1	REAL250004977387	0	34	0.0	-71.58	296.03	-2.16	-73.74
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=N1	REAL250004977388	0	34	0.0	-55.96	291.21	-2.34	-58.30
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977389	0	32	-1.0	-47.89	299.32	-3.48	-51.37
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)C=N1	REAL250004977390	0	38	0.0	-62.33	328.22	-0.93	-63.26
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)[NH2+]1	REAL250004977391	0	37	0.0	-39.84	310.95	-0.33	-40.17
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)C=N1	REAL250004977392	0	38	0.0	-41.81	306.42	-0.63	-42.44
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)C=N1	REAL250004977393	0	38	0.0	-67.06	313.60	0.00	-67.06
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]3)C=N1	REAL250004977394	0	38	0.0	-62.54	312.86	-0.32	-62.86
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977395	0	36	0.0	-65.11	306.80	-1.74	-66.85
CN1C=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=N1	REAL250004977396	0	34	0.0	-64.91	297.28	-1.84	-66.75
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977397	0	33	0.0	-54.85	292.31	-1.35	-56.20
CN1C=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC3CC32)C=N1	REAL250004977398	0	37	-1.0	-51.35	310.98	-1.17	-52.52
CN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)C=N1	REAL250004977398	1	38	0.0	-49.96	310.22	-1.00	-50.96
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)C=N1	REAL250004977399	0	37	0.0	-69.61	310.58	-1.64	-71.25
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977400	0	33	-1.0	-51.43	294.29	-4.45	-55.88
CC(C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1)C1CC[NH2+]C1	REAL250004977401	0	37	0.0	-54.84	309.60	-0.79	-55.63
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)C=N1	REAL250004977402	0	37	0.0	-43.99	312.22	-0.85	-44.84
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)C=N1	REAL250004977403	0	37	0.0	-43.08	312.37	-0.77	-43.85
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)C=N1	REAL250004977404	0	35	0.0	-48.46	300.11	-3.52	-51.98
CN1C=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)C=N1	REAL250004977405	0	31	-1.0	-47.50	279.41	-2.55	-50.05
CN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=N1	REAL250004977405	1	32	0.0	-50.70	282.85	-2.29	-52.99
CN1C=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=N1	REAL250004977406	0	30	0.0	-68.28	276.85	-3.25	-71.53
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977407	0	39	0.0	-58.84	319.58	-0.93	-59.77
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)C2CCCC2)C=N1	REAL250004977408	0	36	-1.0	-46.64	305.37	-1.61	-48.25
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)C=N1	REAL250004977408	1	37	0.0	-49.46	304.59	-1.16	-50.62
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)C=N1	REAL250004977409	0	30	-1.0	-57.76	283.34	-3.30	-61.06
CN1C=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)C=N1	REAL250004977410	0	38	0.0	-45.27	313.76	-0.00	-45.27
CN1C=C(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)C=N1	REAL250004977411	0	37	0.0	-67.67	310.90	-1.78	-69.45
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977412	0	36	-1.0	-46.79	321.29	-3.57	-50.36
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977412	1	37	0.0	-49.72	322.43	-3.28	-53.00
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)C=N1	REAL250004977413	0	37	0.0	-43.18	312.39	-0.78	-43.96
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)C=N1	REAL250004977414	0	35	0.0	-67.49	304.18	-3.86	-71.35
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977415	0	34	0.0	-54.44	305.11	-0.79	-55.23
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)C=N1	REAL250004977416	0	37	0.0	-67.23	307.63	-0.57	-67.80
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C)C=N1	REAL250004977417	0	38	-1.0	-50.56	314.32	-1.60	-52.16
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)C=N1	REAL250004977417	1	39	0.0	-45.14	316.05	-1.31	-46.45
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)C=N1	REAL250004977418	0	37	0.0	-69.33	310.59	-1.64	-70.97
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)C2=CC=NN2C)C=N1	REAL250004977419	0	33	-1.0	-46.38	303.37	-3.89	-50.27
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977420	0	36	-1.0	-50.97	312.37	-0.41	-51.38
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)C=N1	REAL250004977421	0	33	0.0	-84.07	303.82	-2.90	-86.97
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)C=N1	REAL250004977422	0	29	-1.0	-53.31	281.86	-4.08	-57.39
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)C=N1	REAL250004977422	1	30	0.0	-84.10	285.32	-3.67	-87.77
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=N1	REAL250004977423	0	34	0.0	-64.36	293.12	-2.32	-66.68
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)C=N1	REAL250004977424	0	38	0.0	-57.71	312.97	0.07	-57.64
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@@H]2C[C@H]3[NH3+])C=N1	REAL250004977425	0	38	0.0	-46.73	302.53	-0.96	-47.69
CN1C=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)C=N1	REAL250004977426	0	38	0.0	-45.23	321.35	0.18	-45.05
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977427	0	33	-1.0	-45.24	302.16	-2.59	-47.83
CN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=N1	REAL250004977428	0	32	0.0	-68.26	287.49	-2.17	-70.43
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C#N)CCCNC2)C=N1	REAL250004977429	0	34	-1.0	-44.42	302.76	-2.70	-47.12
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)C=N1	REAL250004977429	1	35	0.0	-56.59	305.75	-1.39	-57.98
CN1C=C(S(=O)(=O)[N-]C(=O)CCCON)C=N1	REAL250004977430	0	30	-1.0	-49.93	280.12	-3.24	-53.17
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977431	0	39	0.0	-44.17	323.14	-1.14	-45.31
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004977432	0	35	0.0	-51.03	296.32	-1.92	-52.95
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)O1	REAL250004977432	1	34	-1.0	-46.67	293.23	-3.26	-49.93
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)C=N1	REAL250004977433	0	31	0.0	-69.80	289.57	-4.79	-74.59
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)C=N1	REAL250004977433	1	31	0.0	-86.33	289.47	-4.78	-91.11
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)C=N1	REAL250004977433	1	30	-1.0	-47.34	286.11	-5.19	-52.53
CN1C=C(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)C=N1	REAL250004977434	0	37	0.0	-40.11	307.91	-0.27	-40.38
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[NH2+]C[C@H]3C2)C=N1	REAL250004977435	0	38	0.0	-68.69	313.79	-0.43	-69.12
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977436	0	30	-1.0	-45.05	278.74	-5.37	-50.42
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977437	0	36	0.0	-42.62	298.23	-1.79	-44.41
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977438	0	36	0.0	-43.44	298.64	-1.81	-45.25
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)C=N1	REAL250004977439	0	37	0.0	-40.93	307.93	-0.27	-41.20
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)C=N1	REAL250004977440	0	35	0.0	-48.05	303.33	-1.11	-49.16
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977441	0	39	0.0	-46.46	323.01	-1.29	-47.75
CN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)C=N1	REAL250004977442	0	37	0.0	-67.12	307.63	-0.56	-67.68
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)C=N1	REAL250004977443	0	30	-1.0	-51.60	274.03	-2.23	-53.83
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)C=N1	REAL250004977444	0	35	0.0	-66.97	300.47	-0.76	-67.73
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC[NH2+]C2)C=N1	REAL250004977445	0	38	0.0	-58.81	320.84	-0.42	-59.23
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C3CCC[NH2+]3)CC2)C=N1	REAL250004977446	0	38	0.0	-62.84	318.46	0.59	-62.25
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])C=N1	REAL250004977447	0	35	0.0	-46.40	290.92	-3.86	-50.26
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977448	0	33	0.0	-44.82	284.49	-2.41	-47.23
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977449	0	33	0.0	-43.97	284.49	-2.42	-46.39
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=N1	REAL250004977450	0	34	0.0	-61.29	290.72	-2.22	-63.51
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)C2CC=CCC2)C=N1	REAL250004977451	0	37	-1.0	-50.52	313.28	-1.15	-51.67
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC=CCC2)C=N1	REAL250004977451	1	38	0.0	-50.29	315.00	-0.77	-51.06
CN1C=C(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)C=N1	REAL250004977452	0	33	0.0	-75.07	293.62	-4.47	-79.54
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977453	0	33	-1.0	-45.01	310.70	-2.26	-47.27
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2F)C=N1	REAL250004977454	0	30	-1.0	-57.58	285.77	-1.04	-58.62
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]C3)C=N1	REAL250004977455	0	38	0.0	-65.04	312.68	-0.34	-65.38
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=N1	REAL250004977456	0	26	-1.0	-44.79	251.08	-4.29	-49.08
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2C)C=N1	REAL250004977457	0	34	0.0	-69.75	307.36	-2.93	-72.68
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2C)C=N1	REAL250004977457	1	33	-1.0	-48.17	303.90	-3.33	-51.50
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977458	0	33	-1.0	-46.78	300.07	-4.34	-51.12
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CNC=N2)C=N1	REAL250004977459	0	33	-1.0	-55.53	304.43	-3.15	-58.68
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CN=CN2)C=N1	REAL250004977459	1	33	-1.0	-47.92	305.10	-3.10	-51.02
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977460	0	32	-1.0	-45.65	287.26	-2.83	-48.48
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977460	1	33	0.0	-47.41	288.39	-2.53	-49.94
CN1C=C(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)C=N1	REAL250004977461	0	37	0.0	-56.08	306.00	-0.91	-56.99
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977462	0	33	0.0	-69.50	292.73	-2.74	-72.24
CN1C=C(S(=O)(=O)[N-]C(=O)C2=NOC(CC[NH3+])=C2)C=N1	REAL250004977463	0	33	0.0	-87.10	306.83	-2.90	-90.00
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=N1	REAL250004977464	0	34	0.0	-46.72	291.92	-1.83	-48.55
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)C=N1	REAL250004977465	0	35	0.0	-58.09	297.89	-1.95	-60.04
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)C=N1	REAL250004977466	0	35	0.0	-71.94	297.03	-0.92	-72.86
CN1C=C(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)C=N1	REAL250004977467	0	35	0.0	-70.63	303.59	-3.92	-74.55
CN1C=C(S(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)C=N1	REAL250004977468	0	38	0.0	-62.36	311.64	-1.00	-63.36
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)C=N1	REAL250004977469	0	35	0.0	-70.13	296.11	-0.59	-70.72
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)C=N1	REAL250004977470	0	38	0.0	-57.80	315.51	-0.40	-58.20
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=N1	REAL250004977471	0	34	0.0	-66.73	294.46	-2.35	-69.08
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)C=N1	REAL250004977472	0	35	0.0	-70.78	304.24	-1.42	-72.20
CN1C=C(S(=O)(=O)[N-]C(=O)C2=COC3=C2CNC3)C=N1	REAL250004977473	0	31	-1.0	-54.08	290.35	-3.20	-57.28
CN1C=C(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)C=N1	REAL250004977473	1	32	0.0	-71.18	293.83	-1.69	-72.87
CN1C=C(S(=O)(=O)[N-]C(=O)C2C3CCCC([NH3+])C32)C=N1	REAL250004977474	0	38	0.0	-42.11	299.71	-0.33	-42.44
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)C=N1	REAL250004977475	0	37	0.0	-56.17	307.22	-0.96	-57.13
CN1C=C(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)C=N1	REAL250004977476	0	37	0.0	-64.28	315.01	-1.70	-65.98
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)C=N1	REAL250004977477	0	35	0.0	-52.79	297.16	-0.92	-53.71
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC3CC2C[NH2+]C3)C=N1	REAL250004977478	0	38	0.0	-71.27	306.70	-0.20	-71.47
CN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)C=N1	REAL250004977479	0	35	0.0	-56.74	301.82	-0.88	-57.62
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)C=N1	REAL250004977480	0	34	0.0	-77.10	298.59	-2.11	-79.21
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)C=N1	REAL250004977481	0	34	0.0	-71.33	301.82	-2.08	-73.41
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=N1	REAL250004977482	0	32	0.0	-76.23	286.24	-2.14	-78.37
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@]23CC[C@@H](C[C@H]2[NH3+])C3)C=N1	REAL250004977483	0	38	0.0	-54.02	312.14	-1.21	-55.23
CN1C=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=N1	REAL250004977484	0	32	0.0	-59.91	281.48	-1.44	-61.35
CN1C=C(S(=O)(=O)[N-]C(=O)C2(N)CC(F)(F)C2)C=N1	REAL250004977485	0	30	-1.0	-42.97	283.31	-2.81	-45.78
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977486	0	34	-1.0	-46.73	295.21	-3.77	-50.50
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250004977486	1	35	0.0	-41.56	298.41	-2.46	-44.02
CN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)C=N1	REAL250004977487	0	35	0.0	-42.87	293.67	-0.79	-43.66
CN1C=C(S(=O)(=O)[N-]C(=O)C(N)C2CC3CC3C2)C=N1	REAL250004977488	0	37	-1.0	-46.96	313.55	-0.91	-47.87
CN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CC3C2)C=N1	REAL250004977488	1	38	0.0	-50.19	314.63	-0.43	-50.62
CN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=C2)C=N1	REAL250004977489	0	34	0.0	-82.26	312.45	-3.11	-85.37
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2)C[NH2+]1	REAL250004977490	0	34	0.0	-57.89	292.42	-1.38	-59.27
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250004977491	0	31	-1.0	-40.80	283.59	-0.46	-41.26
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004977491	1	32	0.0	-43.05	287.20	-0.20	-43.25
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)CON	REAL250004977492	0	29	-1.0	-42.75	276.42	0.24	-42.51
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C	REAL250004977493	0	32	0.0	-40.32	287.82	1.16	-39.16
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004977494	0	32	-1.0	-39.70	293.95	0.23	-39.47
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004977495	0	31	-1.0	-40.96	284.31	-0.70	-41.66
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004977495	1	32	0.0	-42.83	287.22	-0.30	-43.13
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004977496	0	31	-1.0	-40.83	284.30	-0.69	-41.52
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004977496	1	32	0.0	-43.09	287.22	-0.30	-43.39
CC1=CC([N+](=O)[O-])=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004977497	0	33	0.0	-58.58	297.98	0.59	-57.99
CC(N)C(=O)[N-]S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004977498	0	28	-1.0	-40.77	274.92	-1.36	-42.13
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004977498	1	29	0.0	-41.82	278.52	-1.10	-42.92
NOCC(=O)[N-]S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004977499	0	26	-1.0	-42.28	267.74	-0.66	-42.94
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004977500	0	29	0.0	-39.18	279.16	0.26	-38.92
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004977501	0	28	-1.0	-40.69	274.92	-1.37	-42.06
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004977501	1	29	0.0	-41.86	278.53	-1.10	-42.96
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004977502	0	28	-1.0	-40.72	275.21	-1.42	-42.14
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(F)=CC([N+](=O)[O-])=C1	REAL250004977502	1	29	0.0	-42.31	278.52	-1.10	-43.41
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977503	0	30	0.0	-64.95	288.07	-0.43	-65.38
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977504	0	26	-1.0	-46.88	262.53	-1.51	-48.39
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977504	1	27	0.0	-45.49	266.13	-1.25	-46.74
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977505	0	29	-1.0	-44.21	283.45	-0.75	-44.96
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977505	1	30	0.0	-43.35	284.58	-0.44	-43.79
NOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977506	0	24	-1.0	-48.39	255.35	-0.82	-49.21
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977507	0	27	0.0	-42.21	266.76	0.10	-42.11
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=C2F)CC1	REAL250004977508	0	27	-1.0	-45.64	272.47	-0.65	-46.29
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977509	0	30	0.0	-54.32	288.31	0.65	-53.67
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977510	0	30	0.0	-42.87	283.72	-0.37	-43.24
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977511	0	26	-1.0	-47.02	262.82	-1.58	-48.60
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977511	1	27	0.0	-45.10	265.75	-1.19	-46.29
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977512	0	30	0.0	-41.01	283.64	0.61	-40.40
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977513	0	26	-1.0	-46.86	262.52	-1.51	-48.37
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977513	1	27	0.0	-44.93	265.77	-1.19	-46.12
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977514	0	30	0.0	-40.65	288.44	0.95	-39.70
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977515	0	30	0.0	-41.09	283.64	0.60	-40.49
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977516	0	30	0.0	-60.35	283.96	-0.54	-60.89
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977517	0	30	0.0	-42.00	283.72	-0.37	-42.37
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977518	0	30	0.0	-42.84	283.72	-0.37	-43.21
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977519	0	29	-1.0	-44.21	283.47	-0.75	-44.96
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977519	1	30	0.0	-43.87	284.58	-0.44	-44.31
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977520	0	30	0.0	-41.10	283.64	0.61	-40.49
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977521	0	27	-1.0	-49.98	275.56	-0.11	-50.09
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977522	0	27	-1.0	-49.81	275.56	-0.11	-49.92
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977523	0	26	-1.0	-43.17	268.77	-1.44	-44.61
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1F	REAL250004977524	0	28	0.0	-61.78	276.90	-0.47	-62.25
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977525	0	41	0.0	-54.60	319.76	0.47	-54.13
CC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004977526	0	40	0.0	-41.26	310.09	-1.10	-42.36
CC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004977527	0	42	0.0	-41.80	321.47	1.24	-40.56
CC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1CCCCC1	REAL250004977528	0	45	0.0	-42.36	343.63	2.03	-40.33
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004977529	0	37	0.0	-73.67	290.66	0.30	-73.37
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)N=C(C(C)[NH3+])S1	REAL250004977530	0	35	0.0	-74.05	310.68	-1.40	-75.45
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)N=C(C(C)N)S1	REAL250004977530	1	34	-1.0	-54.27	306.97	-1.66	-55.93
CC(C)S(=O)(=O)[N-]C(=O)C1(N)CC2CCC1CC2	REAL250004977531	0	39	-1.0	-52.58	299.01	0.24	-52.34
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004977531	1	40	0.0	-51.89	301.68	0.59	-51.30
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1F	REAL250004977532	0	32	-1.0	-48.91	284.72	0.10	-48.81
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCCC2	REAL250004977533	0	43	0.0	-60.48	321.76	1.77	-58.71
CC(C)S(=O)(=O)[N-]C(=O)C1CC(C2=CC=CC=C2)C[NH2+]1	REAL250004977534	0	40	0.0	-42.49	328.49	2.81	-39.68
COCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCC[NH2+]C1	REAL250004977535	0	40	0.0	-46.44	313.23	0.15	-46.29
CC(C)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004977536	0	37	0.0	-66.19	292.44	1.19	-65.00
CC(C)S(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004977537	0	40	0.0	-77.28	318.80	0.93	-76.35
CC(C)S(=O)(=O)[N-]C(=O)C(N)CC1=NC=CS1	REAL250004977538	0	31	-1.0	-48.83	287.89	-2.13	-50.96
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977539	0	38	0.0	-41.76	306.17	0.40	-41.36
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977540	0	38	0.0	-47.57	318.90	-0.38	-47.95
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004977541	0	30	0.0	-82.77	278.45	-0.64	-83.41
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977542	0	38	0.0	-41.74	306.43	0.36	-41.38
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2OCC[NH2+]CC2=C1	REAL250004977543	0	38	0.0	-70.71	315.10	1.11	-69.60
CC(C)S(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004977544	0	37	0.0	-63.30	303.97	0.84	-62.46
CC(C)S(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004977545	0	42	0.0	-69.41	321.51	1.76	-67.65
CC(C)S(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004977546	0	42	0.0	-71.82	321.68	1.80	-70.02
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004977547	0	32	0.0	-81.71	292.46	-2.14	-83.85
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C(C)N)=N1	REAL250004977547	1	31	-1.0	-55.82	289.19	-2.47	-58.29
CC(C)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004977548	0	34	0.0	-39.94	286.24	0.75	-39.19
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2CCCCC2[NH2+]1	REAL250004977549	0	43	0.0	-44.96	323.81	2.31	-42.65
CC(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004977550	0	40	0.0	-62.97	304.14	1.50	-61.47
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCCCC1	REAL250004977551	0	41	-1.0	-47.03	313.77	0.52	-46.51
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004977551	1	42	0.0	-45.08	314.23	1.27	-43.81
CC(C)S(=O)(=O)[N-]C(=O)CC1CNC2=CC=CC=C21	REAL250004977552	0	36	-1.0	-47.53	305.69	1.85	-45.68
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977553	0	38	0.0	-50.13	292.93	-0.59	-50.72
CC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004977554	0	39	0.0	-43.06	291.95	-0.10	-43.16
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004977555	0	36	0.0	-83.39	303.05	0.39	-83.00
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCNCC2=N1	REAL250004977555	1	35	-1.0	-55.52	299.89	-1.01	-56.53
CCCCCCCCC(N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977556	0	46	-1.0	-45.36	373.69	2.34	-43.02
CCCCCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977556	1	47	0.0	-45.00	374.58	2.68	-42.32
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977557	0	35	-1.0	-43.43	310.30	-0.67	-44.10
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977557	1	36	0.0	-38.01	313.74	-0.38	-38.39
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004977558	0	35	-1.0	-48.18	301.49	1.59	-46.59
CC(C)S(=O)(=O)[N-]C(=O)CCCCC1CC[NH2+]CC1	REAL250004977559	0	45	0.0	-73.79	352.00	2.97	-70.82
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004977560	0	37	0.0	-91.55	309.98	1.46	-90.09
COCC1(C(=O)[N-]S(=O)(=O)C(C)C)CC[NH2+]CC1	REAL250004977561	0	40	0.0	-55.75	313.02	-0.06	-55.81
COCC1(C(=O)[N-]S(=O)(=O)C(C)C)CC[NH2+]C1	REAL250004977562	0	37	0.0	-55.58	300.01	-0.73	-56.31
CC(C)S(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004977563	0	35	-1.0	-54.04	306.61	-0.30	-54.34
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004977563	1	36	0.0	-56.22	309.70	0.03	-56.19
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C1=CC=CC=C1	REAL250004977564	0	42	0.0	-37.60	328.62	1.92	-35.68
CC(C)S(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004977565	0	33	-1.0	-45.66	282.91	-3.13	-48.79
CC(C)S(=O)(=O)[N-]C(=O)CN1CCCCC([NH3+])C1=O	REAL250004977566	0	40	0.0	-64.90	322.40	-0.73	-65.63
CC(C)S(=O)(=O)[N-]C(=O)C1CC2C[NH2+]CC(C1)C2=O	REAL250004977567	0	39	0.0	-69.03	303.93	0.85	-68.18
CC(C)C(C(=O)[N-]S(=O)(=O)C(C)C)C(C)[NH3+]	REAL250004977568	0	38	0.0	-46.05	290.00	0.14	-45.91
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977569	0	41	0.0	-41.49	300.95	0.63	-40.86
CC(C)C([NH3+])C(=O)NCCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977570	0	42	0.0	-73.59	341.81	-1.78	-75.37
CC(C)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004977571	0	37	0.0	-50.74	295.58	1.27	-49.47
CC(C)S(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC[NH2+]1	REAL250004977572	0	40	0.0	-68.88	330.82	-1.42	-70.30
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977573	0	39	0.0	-47.08	321.44	2.78	-44.30
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004977574	0	37	0.0	-66.92	309.94	-0.84	-67.76
CC(C)S(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004977574	1	37	0.0	-86.46	311.12	-0.65	-87.11
CC(C)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004977575	0	36	0.0	-75.89	315.28	0.18	-75.71
CC(C)S(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004977576	0	36	-1.0	-50.79	293.35	0.00	-50.79
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004977576	1	37	0.0	-49.84	297.96	0.47	-49.37
CC(C)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004977577	0	35	0.0	-82.13	297.44	1.43	-80.70
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977578	0	41	0.0	-49.31	312.62	0.14	-49.17
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004977579	0	40	0.0	-72.88	320.82	2.13	-70.75
CC(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004977580	0	33	0.0	-63.40	274.04	-0.02	-63.42
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CCCC[NH3+])N=N1	REAL250004977581	0	38	0.0	-85.23	329.39	-1.78	-87.01
CC(C)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004977582	0	34	0.0	-51.19	277.73	-2.81	-54.00
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977583	0	35	-1.0	-46.99	299.04	-2.29	-49.28
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004977584	0	39	0.0	-47.42	295.68	0.17	-47.25
CC(C)S(=O)(=O)[N-]C(=O)CC1CNCCS1(=O)=O	REAL250004977585	0	35	-1.0	-62.84	299.87	-3.37	-66.21
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004977586	0	32	-1.0	-51.28	279.31	0.57	-50.71
CC(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004977587	0	35	0.0	-36.25	277.83	1.06	-35.19
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004977588	0	37	0.0	-39.50	302.74	1.64	-37.86
COC1=CC=CC(NCC(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004977589	0	36	-1.0	-48.22	310.77	0.43	-47.79
CC(C)S(=O)(=O)[N-]C(=O)C(C)N1CCNCC1=O	REAL250004977590	0	36	-1.0	-59.42	297.31	-1.39	-60.81
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)N1C=C(N)C=N1	REAL250004977591	0	35	-1.0	-49.47	301.76	-0.94	-50.41
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)N1C=CC(N)=N1	REAL250004977592	0	35	-1.0	-48.59	301.28	0.10	-48.49
CC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004977593	0	38	0.0	-47.09	292.36	-0.61	-47.70
CC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004977594	0	37	0.0	-42.52	293.38	0.81	-41.71
CC(C)S(=O)(=O)[N-]C(=O)C1CNCCS1(=O)=O	REAL250004977595	0	32	-1.0	-62.82	283.81	-4.48	-67.30
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004977596	0	37	0.0	-48.47	301.84	-0.91	-49.38
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004977597	0	34	0.0	-65.16	275.92	-1.44	-66.60
CC1=CC=CC2=C1CC(C(=O)[N-]S(=O)(=O)C(C)C)N2	REAL250004977598	0	36	-1.0	-50.61	307.30	2.03	-48.58
CC(C)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004977599	0	37	0.0	-72.01	303.74	1.32	-70.69
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC2=C1CC[NH2+]C2	REAL250004977600	0	40	0.0	-65.82	324.99	2.82	-63.00
CC(C)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004977601	0	35	0.0	-56.38	284.05	-1.46	-57.84
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004977602	0	37	0.0	-58.29	285.64	-1.27	-59.56
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977603	0	29	-1.0	-43.67	274.70	-1.27	-44.94
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)OC(C[NH3+])=C1	REAL250004977604	0	33	0.0	-80.88	287.41	-0.95	-81.83
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)OC(CN)=C1	REAL250004977604	1	32	-1.0	-52.56	284.18	-1.40	-53.96
COCC1(C(=O)[N-]S(=O)(=O)C(C)C)C[NH2+]CCO1	REAL250004977605	0	38	0.0	-48.95	307.53	-2.19	-51.14
COCC1(C(=O)[N-]S(=O)(=O)C(C)C)CNCCO1	REAL250004977605	1	37	-1.0	-49.08	304.46	-3.54	-52.62
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC1S(C)(=O)=O	REAL250004977606	0	36	0.0	-44.14	315.10	-3.90	-48.04
CC(C)S(=O)(=O)[N-]C(=O)C1=CN2C=C(C[NH3+])C=CC2=N1	REAL250004977607	0	36	0.0	-101.15	315.26	0.62	-100.53
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004977608	0	33	0.0	-46.02	281.66	-1.51	-47.53
CC(C)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004977609	0	37	0.0	-59.12	300.67	1.27	-57.85
CC(C)S(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004977610	0	40	0.0	-40.28	293.69	-0.59	-40.87
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004977611	0	30	0.0	-58.33	265.69	-1.32	-59.65
CC(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004977612	0	37	0.0	-57.62	290.89	0.91	-56.71
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977613	0	37	0.0	-54.05	304.40	1.24	-52.81
CC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004977614	0	39	0.0	-69.32	297.59	0.51	-68.81
CC(C)S(=O)(=O)[N-]C(=O)CCC1=C(N)C=NN1C	REAL250004977615	0	35	-1.0	-47.52	305.38	-0.89	-48.41
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004977616	0	36	0.0	-89.98	312.12	-1.10	-91.08
CC(C)S(=O)(=O)[N-]C(=O)[C@]1(C2=CC=CC=C2)C[C@@H]([NH3+])C1	REAL250004977617	0	40	0.0	-64.01	330.94	1.71	-62.30
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004977618	0	38	0.0	-88.48	315.37	1.06	-87.42
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC[NH2+]C2	REAL250004977619	0	38	0.0	-78.77	312.91	2.24	-76.53
CC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC2CCCCC21	REAL250004977620	0	43	0.0	-44.33	317.69	2.78	-41.55
CC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCCCCC1	REAL250004977621	0	45	0.0	-55.07	328.94	2.04	-53.03
CC(C)S(=O)(=O)[N-]C(=O)C1NCCOC2=CC=CC=C21	REAL250004977622	0	37	-1.0	-51.55	304.02	-0.11	-51.66
CC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCOC2=CC=CC=C21	REAL250004977622	1	38	0.0	-39.41	309.84	1.22	-38.19
CC(C)S(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004977623	0	37	0.0	-83.06	309.30	-1.18	-84.24
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004977624	0	32	0.0	-86.53	294.35	-2.06	-88.59
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004977625	0	33	0.0	-87.24	286.83	0.28	-86.96
CC(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004977626	0	35	-1.0	-46.12	304.48	0.67	-45.45
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004977627	0	36	-1.0	-49.90	304.46	1.04	-48.86
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004977627	1	37	0.0	-39.69	306.98	2.34	-37.35
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977628	0	38	0.0	-41.82	301.57	1.29	-40.53
CC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004977629	0	32	-1.0	-47.94	280.47	-0.08	-48.02
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004977630	0	39	0.0	-42.77	322.78	1.81	-40.96
CC(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004977631	0	38	0.0	-75.97	313.82	0.33	-75.64
CC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004977632	0	36	0.0	-40.33	301.34	1.10	-39.23
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004977633	0	33	0.0	-76.88	286.84	0.27	-76.61
CC1=CC=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1N	REAL250004977634	0	32	-1.0	-55.34	278.63	0.92	-54.42
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=C1N	REAL250004977635	0	32	-1.0	-56.43	278.77	0.89	-55.54
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004977636	0	32	-1.0	-50.56	283.24	0.75	-49.81
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004977637	0	32	-1.0	-50.72	283.24	0.74	-49.98
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004977638	0	33	-1.0	-55.93	285.99	1.44	-54.49
CC(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004977639	0	37	0.0	-65.66	295.49	1.35	-64.31
CC(C)S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004977640	0	32	-1.0	-46.12	281.04	1.17	-44.95
COC1(C(=O)[N-]S(=O)(=O)C(C)C)CC[NH2+]CC1	REAL250004977641	0	37	0.0	-51.83	287.82	-1.26	-53.09
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1N	REAL250004977642	0	35	-1.0	-50.20	302.14	2.72	-47.48
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977643	0	32	-1.0	-49.57	287.48	-1.13	-50.70
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977643	1	33	0.0	-47.76	290.57	-0.80	-48.56
CC(C)S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004977644	0	32	-1.0	-50.44	280.50	-0.08	-50.52
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977645	0	32	-1.0	-49.54	287.48	-1.13	-50.67
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977645	1	33	0.0	-47.73	290.32	-0.76	-48.49
CC(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004977646	0	39	0.0	-68.52	308.59	1.43	-67.09
CC(C)S(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004977647	0	36	-1.0	-52.66	300.51	1.33	-51.33
CC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004977647	1	37	0.0	-42.45	298.03	2.82	-39.63
CC(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004977648	0	35	-1.0	-49.05	301.92	0.69	-48.36
CC(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004977649	0	39	0.0	-71.17	309.00	1.41	-69.76
CC(C)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004977650	0	37	0.0	-70.43	302.89	0.36	-70.07
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CN1C1CC[NH2+]CC1	REAL250004977651	0	41	0.0	-86.34	328.18	3.03	-83.31
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004977652	0	32	-1.0	-48.00	280.48	-0.09	-48.09
CC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004977653	0	36	0.0	-59.87	302.85	0.70	-59.17
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1Cl	REAL250004977654	0	29	-1.0	-53.80	273.62	0.58	-53.22
CC(C)S(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004977655	0	39	0.0	-65.75	323.65	1.81	-63.94
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004977656	0	29	-1.0	-48.89	266.55	0.21	-48.68
CC(C)S(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL250004977657	0	33	0.0	-51.31	284.84	0.21	-51.10
CC(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004977658	0	34	0.0	-40.06	277.70	-1.40	-41.46
CC(C)S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004977658	1	33	-1.0	-50.59	277.13	-2.51	-53.10
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004977659	0	28	-1.0	-56.17	269.37	-3.20	-59.37
CC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004977659	1	29	0.0	-80.93	273.08	-2.85	-83.78
CC(C)S(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004977660	0	28	-1.0	-47.25	265.46	-1.54	-48.79
CC(C)S(=O)(=O)[N-]C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004977661	0	36	-1.0	-49.51	305.15	1.01	-48.50
COC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977662	0	36	-1.0	-50.93	306.31	-0.47	-51.40
CC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CCS(C)(=O)=O	REAL250004977663	0	34	-1.0	-57.15	308.09	-4.75	-61.90
CC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004977664	0	39	0.0	-42.61	322.81	1.80	-40.81
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC(N)=N1	REAL250004977665	0	28	-1.0	-51.61	264.23	-1.12	-52.73
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977666	0	36	0.0	-43.28	308.17	0.04	-43.24
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1Cl	REAL250004977667	0	29	-1.0	-54.31	273.50	0.59	-53.72
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCC[NH2+]1	REAL250004977668	0	37	0.0	-45.04	298.74	1.75	-43.29
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC(Cl)=C1	REAL250004977669	0	32	-1.0	-45.07	297.47	0.38	-44.69
CC(C)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004977670	0	42	0.0	-51.14	308.76	0.73	-50.41
CC(C)S(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004977671	0	33	-1.0	-59.22	284.16	-2.65	-61.87
CCOC1CC(N)(C(=O)[N-]S(=O)(=O)C(C)C)C1(C)C	REAL250004977672	0	42	-1.0	-48.60	334.16	-0.24	-48.84
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004977673	0	30	-1.0	-56.88	269.74	-1.50	-58.38
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004977674	0	36	-1.0	-55.66	298.18	2.20	-53.46
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004977675	0	37	0.0	-59.73	298.06	2.51	-57.22
CC(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004977676	0	37	0.0	-42.33	305.53	-0.26	-42.59
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977677	0	39	0.0	-61.53	319.62	-2.93	-64.46
CC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004977678	0	39	0.0	-42.76	322.79	1.81	-40.95
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004977679	0	29	-1.0	-44.84	261.92	0.52	-44.32
CC(C)S(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004977680	0	39	0.0	-37.88	311.77	1.63	-36.25
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004977681	0	37	0.0	-79.17	306.98	2.33	-76.84
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004977682	0	37	0.0	-70.81	301.12	2.30	-68.51
CC(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCCCC1	REAL250004977683	0	41	-1.0	-48.74	322.76	0.84	-47.90
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004977683	1	42	0.0	-44.39	325.87	1.17	-43.22
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977684	0	35	-1.0	-49.66	293.60	0.90	-48.76
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004977685	0	35	-1.0	-50.81	302.14	0.56	-50.25
CC(C)S(=O)(=O)[N-]C(=O)C1=NOC2(C1)CCC[NH2+]C2	REAL250004977686	0	38	0.0	-69.78	312.99	-0.43	-70.21
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CN=C(N)S1	REAL250004977687	0	31	-1.0	-48.81	289.85	-0.19	-49.00
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004977688	0	33	0.0	-71.82	277.99	0.04	-71.78
CC(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004977689	0	37	0.0	-47.16	302.62	1.66	-45.50
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004977690	0	31	0.0	-69.77	277.17	-2.52	-72.29
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004977690	1	30	-1.0	-46.39	273.46	-2.88	-49.27
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977691	0	32	-1.0	-53.45	277.12	0.73	-52.72
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977692	0	41	0.0	-39.17	315.95	1.69	-37.48
CNC(C(=O)[N-]S(=O)(=O)C(C)C)C1=CN(C)N=C1	REAL250004977693	0	35	-1.0	-52.65	307.32	-1.50	-54.15
C[NH2+]C(C(=O)[N-]S(=O)(=O)C(C)C)C1=CN(C)N=C1	REAL250004977693	1	36	0.0	-44.51	307.34	-0.30	-44.81
CC(C)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004977694	0	37	0.0	-55.52	302.66	-1.03	-56.55
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977695	0	37	-1.0	-45.66	301.39	-0.36	-46.02
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977695	1	38	0.0	-43.84	302.72	-0.11	-43.95
CC(C)S(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250004977696	0	33	-1.0	-53.04	292.78	-2.11	-55.15
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004977697	0	28	-1.0	-51.92	268.12	-3.17	-55.09
CC(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004977698	0	34	0.0	-69.37	280.61	-0.72	-70.09
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004977699	0	32	0.0	-84.87	286.39	-3.33	-88.20
CC(C)S(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004977700	0	37	0.0	-38.18	308.17	2.25	-35.93
COC1=CC=CC(C(N)C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004977701	0	36	-1.0	-48.75	309.99	-0.80	-49.55
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=C(F)C=C1F	REAL250004977702	0	32	-1.0	-47.62	292.13	0.02	-47.60
CC(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004977703	0	34	0.0	-45.01	274.73	-1.53	-46.54
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004977703	1	33	-1.0	-46.07	271.66	-2.89	-48.96
CC(C)S(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004977704	0	33	-1.0	-51.63	285.44	1.11	-50.52
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004977705	0	34	0.0	-81.88	289.92	1.56	-80.32
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CC[NH2+]C2)S1	REAL250004977706	0	34	0.0	-79.67	299.03	1.43	-78.24
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1Cl	REAL250004977707	0	32	-1.0	-50.91	295.38	1.20	-49.71
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC[NH2+]C1	REAL250004977708	0	40	0.0	-59.31	320.98	2.74	-56.57
CC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004977709	0	38	0.0	-40.02	293.24	-0.16	-40.18
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004977710	0	32	-1.0	-48.93	279.85	0.84	-48.09
CC(C)S(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004977711	0	40	0.0	-61.98	324.45	1.02	-60.96
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004977712	0	33	-1.0	-56.22	285.75	1.46	-54.76
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004977713	0	33	0.0	-42.97	278.34	0.31	-42.66
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004977714	0	32	0.0	-68.55	281.92	-1.52	-70.07
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004977714	1	31	-1.0	-49.51	278.46	-1.92	-51.43
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1(C(F)(F)F)CC1	REAL250004977715	0	32	-1.0	-48.02	284.84	-0.95	-48.97
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004977716	0	35	0.0	-84.40	307.64	-2.53	-86.93
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004977717	0	36	0.0	-85.94	304.54	1.00	-84.94
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004977718	0	33	-1.0	-54.71	283.69	1.41	-53.30
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004977719	0	31	-1.0	-56.65	276.98	-0.93	-57.58
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004977720	0	32	-1.0	-54.98	281.02	1.03	-53.95
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977721	0	37	-1.0	-45.55	305.26	-0.27	-45.82
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977721	1	38	0.0	-44.74	306.40	0.03	-44.71
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004977722	0	37	0.0	-61.08	284.96	0.83	-60.25
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004977723	0	38	0.0	-40.01	293.49	-0.20	-40.21
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC1=CC=CC=C1	REAL250004977724	0	42	0.0	-44.73	344.83	2.60	-42.13
CC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC1=CC=CC=C1	REAL250004977725	0	42	0.0	-44.59	344.83	2.60	-41.99
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC([NH3+])CC2	REAL250004977726	0	43	0.0	-80.92	333.74	1.26	-79.66
CC(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004977727	0	39	0.0	-38.84	310.55	1.30	-37.54
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004977728	0	40	0.0	-58.35	314.43	2.05	-56.30
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC12CC[NH2+]CC2	REAL250004977729	0	43	0.0	-66.78	321.53	2.00	-64.78
CC(C)S(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004977730	0	38	-1.0	-48.33	297.34	0.18	-48.15
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004977730	1	39	0.0	-51.15	298.27	0.37	-50.78
CC(C)S(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004977731	0	34	-1.0	-48.85	277.57	-0.74	-49.59
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004977732	0	33	-1.0	-48.51	276.91	-2.86	-51.37
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004977732	1	34	0.0	-51.65	273.84	-2.43	-54.08
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004977733	0	34	0.0	-46.18	295.75	0.84	-45.34
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977734	0	38	0.0	-41.29	298.09	-0.04	-41.33
CC(C)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004977735	0	39	0.0	-58.13	309.07	1.66	-56.47
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004977736	0	36	0.0	-89.68	308.10	1.10	-88.58
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977737	0	34	-1.0	-49.64	300.17	-1.53	-51.17
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977737	1	35	0.0	-54.38	301.05	-1.18	-55.56
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH2+]CC2)S1	REAL250004977738	0	34	0.0	-82.17	299.04	1.40	-80.77
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977739	0	31	-1.0	-47.09	275.78	-2.31	-49.40
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CCO2	REAL250004977740	0	38	0.0	-47.38	307.09	1.22	-46.16
CC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004977741	0	39	0.0	-63.95	308.70	0.50	-63.45
CC(C)S(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004977742	0	33	-1.0	-53.67	285.71	-0.81	-54.48
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977743	0	35	0.0	-43.65	296.34	-1.10	-44.75
CC1=NSC(C(=O)[N-]S(=O)(=O)C(C)C)=C1N	REAL250004977744	0	28	-1.0	-48.38	262.51	-1.48	-49.86
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=C(C[NH3+])C=C2)CC1	REAL250004977745	0	40	0.0	-82.97	327.85	2.65	-80.32
COC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004977746	0	36	-1.0	-50.87	310.23	-0.82	-51.69
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004977747	0	32	0.0	-43.45	277.35	-3.12	-46.57
CC(C)S(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004977747	1	31	-1.0	-43.62	273.89	-3.51	-47.13
CC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCCC1	REAL250004977748	0	45	0.0	-40.43	331.50	1.73	-38.70
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004977749	0	39	0.0	-61.61	293.93	0.69	-60.92
CC(C)S(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004977750	0	37	0.0	-77.13	308.15	-1.18	-78.31
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004977751	0	32	0.0	-75.98	281.86	-1.55	-77.53
CC(C)S(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004977752	0	36	0.0	-70.36	309.04	-2.34	-72.70
CC(C)S(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCCN2)=N1	REAL250004977752	1	35	-1.0	-53.96	306.42	-3.61	-57.57
CC(C)S(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004977753	0	28	-1.0	-41.48	261.42	-1.77	-43.25
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2S1	REAL250004977754	0	32	-1.0	-54.67	299.15	1.50	-53.17
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC(CN)=N1	REAL250004977755	0	31	-1.0	-49.73	286.82	-2.39	-52.12
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC(C[NH3+])=N1	REAL250004977755	1	32	0.0	-78.06	290.28	-1.98	-80.04
CC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004977756	0	37	0.0	-57.81	293.83	-1.51	-59.32
CC(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004977757	0	39	0.0	-58.23	309.07	1.66	-56.57
CC(C)S(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004977758	0	38	-1.0	-46.08	297.94	-0.22	-46.30
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004977758	1	39	0.0	-52.60	307.47	0.13	-52.47
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004977759	0	33	-1.0	-49.15	283.06	-0.37	-49.52
CC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004977760	0	35	0.0	-74.67	292.91	-2.21	-76.88
COC1CC(N)(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004977761	0	33	-1.0	-45.35	281.58	-2.81	-48.16
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004977761	1	34	0.0	-56.10	284.72	-2.48	-58.58
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004977762	0	39	0.0	-58.11	296.46	0.13	-57.98
CC(C)S(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004977763	0	39	0.0	-72.63	306.31	1.04	-71.59
CC(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004977764	0	39	0.0	-53.35	306.88	0.60	-52.75
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004977765	0	33	0.0	-64.35	282.26	0.00	-64.35
CC(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004977766	0	34	0.0	-75.91	281.61	-1.67	-77.58
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004977767	0	34	0.0	-74.35	287.20	0.53	-73.82
CC(C)S(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004977767	1	33	-1.0	-60.15	283.84	-0.78	-60.93
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1CCCCC1	REAL250004977768	0	45	0.0	-42.15	343.45	2.03	-40.12
CC(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004977769	0	34	-1.0	-49.06	297.48	-0.66	-49.72
CC1=CC=CN=C1CC(N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977770	0	37	-1.0	-49.33	316.16	-0.69	-50.02
CC(C)S(=O)(=O)[N-]C(=O)C(N)CCC1=CC=NC=C1	REAL250004977771	0	37	-1.0	-50.52	319.04	-0.33	-50.85
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004977772	0	37	0.0	-59.82	293.98	0.86	-58.96
CC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004977773	0	40	0.0	-67.23	309.46	-1.56	-68.79
CC(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004977774	0	40	0.0	-82.05	323.82	-0.03	-82.08
CC(C)S(=O)(=O)[N-]C(=O)C1(CC(F)F)CC[NH2+]CC1	REAL250004977775	0	39	0.0	-61.03	309.55	1.03	-60.00
CC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004977776	0	34	-1.0	-48.05	297.11	-1.13	-49.18
CC(C)S(=O)(=O)[N-]C(=O)C(N)CC1CC=CCC1	REAL250004977777	0	39	-1.0	-48.55	315.39	0.74	-47.81
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004977777	1	40	0.0	-43.93	318.47	1.07	-42.86
CC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004977778	0	37	0.0	-69.32	297.93	-2.17	-71.49
CC(C)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004977779	0	39	0.0	-57.34	307.89	1.16	-56.18
CC1=NC=C2C(=N1)CNC2C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977780	0	34	-1.0	-51.16	298.54	-1.89	-53.05
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(C)C)CC(OC)C1	REAL250004977781	0	37	0.0	-53.06	300.59	-0.75	-53.81
CC(C)S(=O)(=O)[N-]C(=O)C1(N)CCOCC1(C)C	REAL250004977782	0	39	-1.0	-49.47	297.25	-1.79	-51.26
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004977782	1	40	0.0	-49.22	297.57	-1.33	-50.55
CC(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004977783	0	33	-1.0	-51.24	277.30	-4.55	-55.79
CC(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004977783	1	34	0.0	-51.25	278.85	-4.34	-55.59
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004977784	0	39	0.0	-38.71	302.95	1.38	-37.33
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004977785	0	40	0.0	-60.96	301.52	1.51	-59.45
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977786	0	39	0.0	-46.26	322.27	2.98	-43.28
CC[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977787	0	42	0.0	-36.07	344.63	3.55	-32.52
CC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1CCCCC1	REAL250004977788	0	41	-1.0	-45.61	324.79	0.88	-44.73
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004977788	1	42	0.0	-44.23	326.11	1.13	-43.10
CC(C)S(=O)(=O)[N-]C(=O)C(N)CCC1=CC=CC=N1	REAL250004977789	0	37	-1.0	-50.40	320.30	-0.33	-50.73
CC(C)S(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004977790	0	31	-1.0	-45.88	279.43	-0.49	-46.37
CC(C)S(=O)(=O)[N-]C(=O)[C@H](N)CCC1=CC=CC=C1	REAL250004977791	0	38	-1.0	-46.76	325.86	1.50	-45.26
CC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CCC1=CC=CC=C1	REAL250004977792	0	38	-1.0	-49.97	323.90	1.47	-48.50
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004977793	0	34	0.0	-65.77	286.18	-1.43	-67.20
CC(C)S(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004977793	1	33	-1.0	-55.31	283.02	-2.81	-58.12
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004977794	0	37	0.0	-81.60	291.23	-0.01	-81.61
CC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004977795	0	42	0.0	-42.20	327.03	1.44	-40.76
CC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004977796	0	30	0.0	-45.34	271.81	-0.77	-46.11
CC(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCCCO1	REAL250004977797	0	39	-1.0	-47.02	317.64	-0.77	-47.79
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004977797	1	40	0.0	-38.79	318.27	-0.36	-39.15
CC(C)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004977798	0	34	0.0	-69.46	286.38	-0.40	-69.86
CC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC(F)=C1	REAL250004977799	0	36	0.0	-44.01	308.00	1.13	-42.88
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004977800	0	37	0.0	-60.69	299.19	1.20	-59.49
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2CCC2)[NH2+]C1	REAL250004977801	0	43	0.0	-52.93	336.37	2.65	-50.28
CC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004977802	0	37	0.0	-43.83	284.89	0.95	-42.88
CC1=C(C(N)C(=O)[N-]S(=O)(=O)C(C)C)C=NN1C	REAL250004977803	0	35	-1.0	-52.84	301.85	-1.91	-54.75
CCN1N=CC(N)=C1C=CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977804	0	36	-1.0	-50.03	317.54	-0.19	-50.22
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977805	0	37	0.0	-58.42	293.61	-0.25	-58.67
CC(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004977806	0	40	0.0	-38.43	317.63	2.00	-36.43
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004977807	0	37	0.0	-40.03	292.84	1.25	-38.78
CC(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC(F)=C1	REAL250004977808	0	35	-1.0	-48.25	308.61	0.71	-47.54
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004977809	0	42	0.0	-40.35	318.79	1.31	-39.04
CC(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])C2=CC=CC=C21	REAL250004977810	0	40	0.0	-78.78	314.66	2.30	-76.48
CC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004977811	0	39	0.0	-72.10	300.72	0.49	-71.61
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004977812	0	37	0.0	-39.40	302.49	1.53	-37.87
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CCC2)[NH2+]C1	REAL250004977813	0	43	0.0	-46.41	330.09	2.70	-43.71
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977814	0	30	-1.0	-46.57	267.60	0.20	-46.37
CC(C)CC1(C(=O)[N-]S(=O)(=O)C(C)C)CC[NH2+]CC1	REAL250004977815	0	45	0.0	-59.35	324.15	2.85	-56.50
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004977816	0	32	-1.0	-43.79	285.37	-0.94	-44.73
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004977816	1	33	0.0	-50.97	281.13	-0.49	-51.46
C=CCOCC1(C(=O)[N-]S(=O)(=O)C(C)C)CC[NH2+]C1	REAL250004977817	0	41	0.0	-55.76	334.77	0.82	-54.94
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004977818	0	33	-1.0	-47.50	282.17	-2.63	-50.13
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004977818	1	34	0.0	-49.55	284.26	-2.51	-52.06
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004977819	0	40	0.0	-60.65	312.18	1.56	-59.09
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCCCC2	REAL250004977820	0	43	0.0	-43.36	326.73	2.10	-41.26
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977821	0	35	-1.0	-49.01	303.05	-1.53	-50.54
CC(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004977822	0	36	-1.0	-45.20	296.93	-1.94	-47.14
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004977822	1	37	0.0	-46.62	298.10	-1.77	-48.39
COC(=O)[C@@]1(N)C[C@H](C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004977823	0	35	-1.0	-44.16	298.70	-1.16	-45.32
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004977823	1	36	0.0	-62.82	305.77	-1.02	-63.84
CC(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004977824	0	34	0.0	-39.21	283.70	-0.45	-39.66
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=C(Cl)S1	REAL250004977825	0	30	0.0	-68.57	292.00	-0.17	-68.74
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004977826	0	33	0.0	-40.84	276.97	0.36	-40.48
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC[NH2+]C2)CC1	REAL250004977827	0	43	0.0	-76.51	327.00	2.04	-74.47
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C(C)C)C[NH2+]C1	REAL250004977828	0	34	0.0	-59.54	283.57	-0.09	-59.63
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004977829	0	37	0.0	-85.54	306.99	2.33	-83.21
CC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004977830	0	39	0.0	-60.53	304.25	0.98	-59.55
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=C(Cl)C=C1	REAL250004977831	0	32	-1.0	-47.35	297.23	0.44	-46.91
C=CC1(CC(=O)[N-]S(=O)(=O)C(C)C)CC[NH2+]CC1	REAL250004977832	0	40	0.0	-66.11	303.34	1.21	-64.90
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004977833	0	40	0.0	-41.37	311.57	1.63	-39.74
CC(C)S(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004977834	0	32	0.0	-45.70	289.32	0.49	-45.21
CC(C)S(=O)(=O)[N-]C(=O)CNCCC(F)(F)F	REAL250004977834	1	31	-1.0	-45.60	286.33	-0.86	-46.46
CC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004977835	0	40	0.0	-46.13	303.00	1.76	-44.37
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004977836	0	40	0.0	-39.22	313.59	1.89	-37.33
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004977837	0	40	0.0	-64.45	323.76	2.05	-62.40
COC1NC(C(=O)[N-]S(=O)(=O)C(C)C)CCC1F	REAL250004977838	0	36	-1.0	-53.83	303.31	-2.56	-56.39
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1CC2CCC1C2	REAL250004977839	0	39	-1.0	-46.67	306.05	0.78	-45.89
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004977839	1	40	0.0	-45.42	303.62	1.13	-44.29
CC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004977840	0	32	0.0	-52.18	282.05	-1.84	-54.02
CC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004977840	1	31	-1.0	-48.61	278.59	-2.17	-50.78
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCC[NH2+]CC1	REAL250004977841	0	43	0.0	-47.25	314.62	2.57	-44.68
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004977842	0	37	0.0	-41.06	297.65	1.17	-39.89
CC1=CC(C)=CC(C(N)C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004977843	0	38	-1.0	-51.46	323.29	1.25	-50.21
CC(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004977844	0	33	0.0	-59.41	274.84	-0.20	-59.61
CC(C)S(=O)(=O)[N-]C(=O)C1NCCC2=C1C=NN2C	REAL250004977845	0	36	-1.0	-56.20	306.62	-1.23	-57.43
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1CC1C1=CC=CC=C1	REAL250004977846	0	39	-1.0	-50.80	325.76	1.83	-48.97
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004977847	0	40	0.0	-55.47	302.68	1.49	-53.98
CC(C)S(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004977848	0	32	-1.0	-45.54	279.80	-0.90	-46.44
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004977848	1	33	0.0	-50.04	283.01	-0.67	-50.71
COC1=CC=C2CC(C(=O)[N-]S(=O)(=O)C(C)C)NC2=N1	REAL250004977849	0	36	-1.0	-50.90	313.79	-0.93	-51.83
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977850	0	38	0.0	-47.47	318.90	-0.38	-47.85
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004977851	0	38	0.0	-71.47	312.27	1.84	-69.63
CC(C)S(=O)(=O)[N-]C(=O)C12CC[NH2+]C1CCCCC2	REAL250004977852	0	43	0.0	-50.22	318.04	1.50	-48.72
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004977853	0	39	0.0	-80.34	307.78	0.38	-79.96
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004977854	0	37	0.0	-77.45	306.90	1.10	-76.35
CC(C)S(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004977855	0	38	-1.0	-47.97	290.00	0.62	-47.35
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004977855	1	39	0.0	-49.50	284.48	0.28	-49.22
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004977856	0	42	0.0	-52.18	314.44	1.52	-50.66
CC1=CC(C)=C(C(N)C(=O)[N-]S(=O)(=O)C(C)C)C(C)=C1	REAL250004977857	0	41	-1.0	-46.22	321.86	2.72	-43.50
CC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004977858	0	36	0.0	-52.60	312.22	-0.48	-53.08
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004977859	0	37	0.0	-45.45	285.58	1.05	-44.40
CC(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004977860	0	34	0.0	-68.50	285.95	-0.39	-68.89
CC(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CS1	REAL250004977861	0	32	-1.0	-48.12	292.80	-0.27	-48.39
CC(C)S(=O)(=O)[N-]C(=O)CCCCCCCCC[NH3+]	REAL250004977862	0	47	0.0	-78.55	378.06	2.72	-75.83
C#CCC1(C(=O)[N-]S(=O)(=O)C(C)C)CC[NH2+]CC1	REAL250004977863	0	38	0.0	-55.66	298.45	1.70	-53.96
CC(C)S(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)CN1	REAL250004977864	0	32	-1.0	-52.47	285.54	-5.11	-57.58
CC(C)S(=O)(=O)[N-]C(=O)C1NCCC2=NN(C)C=C21	REAL250004977865	0	36	-1.0	-50.87	305.94	-1.29	-52.16
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCOCC2	REAL250004977866	0	41	0.0	-43.64	318.93	-0.24	-43.88
CC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2(C)C	REAL250004977867	0	41	0.0	-76.29	325.13	-1.16	-77.45
CC(C)S(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)ON	REAL250004977868	0	36	-1.0	-52.45	317.71	2.00	-50.45
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NCCOC2=C1	REAL250004977869	0	34	-1.0	-58.44	294.75	0.32	-58.12
CC(C)S(=O)(=O)[N-]C(=O)C1(N)CCC(C(F)F)CC1	REAL250004977870	0	38	-1.0	-49.35	308.83	0.04	-49.31
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C(F)F)CC1	REAL250004977870	1	39	0.0	-57.77	312.18	0.28	-57.49
CC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004977871	0	38	0.0	-75.18	311.34	-1.66	-76.84
CC(C)S(=O)(=O)[N-]C(=O)C1=C(N)C=C(Cl)S1	REAL250004977872	0	26	-1.0	-47.59	264.02	-0.14	-47.73
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977873	0	31	-1.0	-43.82	275.78	-2.21	-46.03
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977873	1	32	0.0	-38.52	278.99	-1.88	-40.40
CC(C)S(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C2N1	REAL250004977874	0	39	-1.0	-49.47	323.81	2.99	-46.48
CC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004977875	0	40	0.0	-58.84	318.42	1.94	-56.90
CC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2N1	REAL250004977876	0	33	-1.0	-52.75	294.25	-0.11	-52.86
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1CCC2=CC=CC=C21	REAL250004977877	0	39	-1.0	-53.46	322.14	1.63	-51.83
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C[NH3+])=C1	REAL250004977878	0	40	0.0	-77.79	336.88	2.26	-75.53
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C[NH3+])C=C1	REAL250004977879	0	40	0.0	-86.08	336.88	2.27	-83.81
CC(C)S(=O)(=O)[N-]C(=O)C(N)C(C)C1=CC=CC=C1	REAL250004977880	0	38	-1.0	-48.67	316.73	1.32	-47.35
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004977881	0	37	0.0	-61.76	306.93	0.38	-61.38
CCC(C1=CC=CC=C1)C(N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977882	0	41	-1.0	-46.30	338.47	1.95	-44.35
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1[NH3+]	REAL250004977883	0	37	0.0	-43.38	285.36	0.63	-42.75
CC(C)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004977884	0	37	0.0	-70.87	289.55	1.65	-69.22
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004977885	0	36	-1.0	-53.12	294.17	-1.85	-54.97
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004977886	0	37	0.0	-62.70	293.41	0.89	-61.81
CC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004977887	0	39	0.0	-61.27	320.96	1.55	-59.72
CC(C)S(=O)(=O)[N-]C(=O)C1CNCCS(=O)(=O)C1	REAL250004977888	0	35	-1.0	-52.53	292.07	-4.40	-56.93
CC(C)S(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004977889	0	36	-1.0	-51.51	289.88	0.09	-51.42
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004977889	1	37	0.0	-51.10	292.21	0.23	-50.87
CC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004977890	0	36	0.0	-77.26	308.97	0.91	-76.35
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004977891	0	40	0.0	-38.21	324.87	3.11	-35.10
CC(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CN(C)N=C1	REAL250004977892	0	35	-1.0	-48.59	307.85	-1.58	-50.17
CC(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004977893	0	40	0.0	-72.11	315.61	0.60	-71.51
COCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCC[NH2+]CC1	REAL250004977894	0	43	0.0	-53.28	318.66	0.30	-52.98
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCC1	REAL250004977895	0	43	0.0	-54.73	325.05	2.73	-52.00
CC(C)S(=O)(=O)[N-]C(=O)C1(N)CC2(C1)CCOCC2	REAL250004977896	0	40	-1.0	-49.27	315.54	-1.61	-50.88
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(C1)CCOCC2	REAL250004977896	1	41	0.0	-54.92	319.17	-1.41	-56.33
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004977897	0	34	0.0	-50.24	279.05	-2.25	-52.49
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004977898	0	41	0.0	-74.12	324.61	2.30	-71.82
CC(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004977899	0	33	0.0	-69.77	282.79	-0.23	-70.00
CC(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004977899	1	32	-1.0	-54.19	279.71	-1.62	-55.81
CC(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004977900	0	39	0.0	-62.66	310.32	0.93	-61.73
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977901	0	38	0.0	-55.88	298.97	0.31	-55.57
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004977902	0	39	0.0	-57.86	300.82	1.28	-56.58
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004977903	0	40	0.0	-40.59	313.68	1.91	-38.68
CC(C)S(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004977904	0	37	0.0	-59.49	298.43	0.86	-58.63
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004977905	0	38	-1.0	-49.85	311.38	0.09	-49.76
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004977905	1	39	0.0	-45.37	314.01	0.40	-44.97
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1CC2(CCC2)C1	REAL250004977906	0	39	-1.0	-46.24	319.63	0.84	-45.40
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004977906	1	40	0.0	-48.37	316.43	1.25	-47.12
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004977907	0	40	0.0	-46.20	300.06	0.40	-45.80
CC(C)S(=O)(=O)[N-]C(=O)C1CCNC2C1C2(F)F	REAL250004977908	0	33	-1.0	-45.54	282.12	-0.34	-45.88
CC(C)S(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004977909	0	28	-1.0	-44.16	258.46	-2.08	-46.24
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004977910	0	40	0.0	-56.94	319.17	0.78	-56.16
CC(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004977911	0	36	0.0	-56.44	286.51	0.69	-55.75
CC(C)S(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004977912	0	40	0.0	-83.23	309.23	0.38	-82.85
CC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004977913	0	37	0.0	-43.81	292.45	1.30	-42.51
CC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004977914	0	38	0.0	-70.85	296.93	1.63	-69.22
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCOCC2	REAL250004977915	0	41	0.0	-59.19	319.90	-0.77	-59.96
CC(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(CC1)OC2	REAL250004977916	0	41	0.0	-81.30	318.07	-0.94	-82.24
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004977917	0	36	-1.0	-48.35	304.15	2.14	-46.21
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977918	0	38	-1.0	-46.32	320.50	-1.55	-47.87
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977918	1	39	0.0	-46.82	321.63	-1.25	-48.07
CCOCCC(N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977919	0	35	-1.0	-46.20	299.99	-2.27	-48.47
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977919	1	36	0.0	-46.91	301.12	-1.96	-48.87
CC(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCOCC1	REAL250004977920	0	39	-1.0	-48.31	312.86	-1.28	-49.59
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004977920	1	40	0.0	-47.17	317.24	-1.26	-48.43
CC(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004977921	0	33	0.0	-57.15	283.37	-4.94	-62.09
CC(C)S(=O)(=O)[N-]C(=O)CC1(N)CS(=O)(=O)C1	REAL250004977921	1	32	-1.0	-49.36	284.78	-5.16	-54.52
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004977922	0	34	0.0	-68.81	282.95	-2.58	-71.39
CC(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]C2CCCCC12	REAL250004977923	0	43	0.0	-51.69	328.43	2.06	-49.63
CC(C)S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004977924	0	37	-1.0	-50.30	292.95	-0.26	-50.56
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004977924	1	38	0.0	-42.00	295.38	-0.02	-42.02
COC1=CC=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977925	0	37	0.0	-88.11	313.91	0.71	-87.40
CC(C)S(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004977926	0	32	-1.0	-46.68	277.58	-1.16	-47.84
CC(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004977927	0	33	0.0	-43.10	280.82	0.29	-42.81
CC(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004977927	1	32	-1.0	-46.36	277.98	-0.91	-47.27
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004977928	0	40	0.0	-53.55	304.05	0.39	-53.16
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)CCCC2[NH3+]	REAL250004977929	0	40	0.0	-89.46	324.09	2.05	-87.41
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004977930	0	37	0.0	-74.44	297.76	-1.07	-75.51
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004977931	0	40	0.0	-60.48	307.49	1.22	-59.26
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004977932	0	32	-1.0	-48.91	282.06	-2.59	-51.50
CC(C)S(=O)(=O)[N-]C(=O)C12C[NH2+]CC1CCCCC2	REAL250004977933	0	43	0.0	-53.57	317.29	1.58	-51.99
CC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1C[NH2+]CC2	REAL250004977934	0	37	0.0	-70.98	308.98	-0.15	-71.13
CC(C)S(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004977935	0	37	0.0	-78.97	317.89	0.70	-78.27
CC(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004977936	0	36	0.0	-62.59	290.45	0.74	-61.85
CC(C)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004977937	0	39	0.0	-77.09	299.39	0.13	-76.96
CC(C)S(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004977938	0	37	0.0	-71.43	306.55	-1.54	-72.97
CC(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])C(F)(F)CC1	REAL250004977939	0	39	0.0	-74.40	306.17	0.23	-74.17
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(N)C(F)(F)CC1	REAL250004977939	1	38	-1.0	-48.70	302.66	-0.06	-48.76
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H](C(C)(C)C)C1	REAL250004977940	0	45	0.0	-62.77	337.38	1.97	-60.80
CC(C)S(=O)(=O)[N-]C(=O)C1CCNC2=CC=CC=C21	REAL250004977941	0	36	-1.0	-51.69	294.59	2.45	-49.24
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977942	0	35	-1.0	-47.68	296.90	0.22	-47.46
CC(C)S(=O)(=O)[N-]C(=O)C1=NC=C(N)C=C1Cl	REAL250004977943	0	28	-1.0	-56.84	269.42	-1.31	-58.15
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004977944	0	32	0.0	-82.57	282.77	-1.64	-84.21
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004977945	0	37	0.0	-54.85	301.03	2.26	-52.59
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250004977946	0	39	0.0	-59.73	324.27	1.35	-58.38
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004977947	0	40	0.0	-59.16	295.40	0.83	-58.33
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1CC2	REAL250004977948	0	43	0.0	-56.25	310.95	1.82	-54.43
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004977949	0	38	0.0	-37.36	304.15	-0.42	-37.78
CC(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@@H]2CC[C@@H](C2)C1	REAL250004977950	0	39	-1.0	-47.90	295.09	1.36	-46.54
CC(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004977950	1	40	0.0	-46.63	299.86	0.87	-45.76
CC(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH3+])(C1)CCC2	REAL250004977951	0	41	0.0	-75.20	316.22	-1.05	-76.25
CC(C)S(=O)(=O)[N-]C(=O)C1(N)CC2(CC(F)(F)C2)C1	REAL250004977952	0	36	-1.0	-46.35	311.68	0.27	-46.08
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CC(F)(F)C2)C1	REAL250004977952	1	37	0.0	-57.39	309.50	0.49	-56.90
CC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004977953	0	39	0.0	-54.75	305.11	0.55	-54.20
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004977954	0	37	0.0	-61.02	290.34	1.34	-59.68
CC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=C(N)C=C2)CC1	REAL250004977955	0	36	-1.0	-52.28	304.60	2.53	-49.75
CC(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004977956	0	37	0.0	-70.97	295.25	-0.85	-71.82
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004977957	0	37	0.0	-42.21	281.42	0.28	-41.93
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC([NH3+])C2)CC1	REAL250004977958	0	43	0.0	-80.03	333.19	1.32	-78.71
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004977959	0	40	0.0	-74.55	313.39	1.73	-72.82
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004977960	0	37	0.0	-59.08	303.95	-0.19	-59.27
CC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004977961	0	37	0.0	-42.59	290.90	1.77	-40.82
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977962	0	32	-1.0	-46.64	280.54	-1.02	-47.66
CC(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CSC=C1	REAL250004977963	0	32	-1.0	-44.92	294.45	-0.36	-45.28
CC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H]1CC2=CC=CC=C2O1	REAL250004977964	0	37	-1.0	-50.62	318.43	-0.09	-50.71
CC(C)S(=O)(=O)[N-]C(=O)C1(N)CC2CCC(C2)C1	REAL250004977965	0	39	-1.0	-47.95	295.11	1.36	-46.59
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004977965	1	40	0.0	-46.78	299.47	0.97	-45.81
CC(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1[NH3+])C2(C)C	REAL250004977966	0	43	0.0	-61.02	315.80	1.03	-59.99
CC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004977967	0	33	-1.0	-44.25	281.46	-1.40	-45.65
CC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004977967	1	34	0.0	-54.67	284.71	-0.12	-54.79
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1F	REAL250004977968	0	29	-1.0	-52.00	270.14	0.29	-51.71
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C(C)C)C=N1	REAL250004977969	0	36	0.0	-69.18	307.11	-0.69	-69.87
CC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC(C)=C1C[NH3+]	REAL250004977970	0	39	0.0	-89.56	320.78	1.29	-88.27
C[NH2+]CC1=C(C)C=C(C(=O)[N-]S(=O)(=O)C(C)C)C=C1C	REAL250004977971	0	42	0.0	-82.81	342.52	3.16	-79.65
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004977972	0	37	0.0	-47.83	295.08	-1.11	-48.94
CC(C)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004977973	0	37	0.0	-72.35	302.31	-1.91	-74.26
CC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004977974	0	39	0.0	-50.38	318.85	2.20	-48.18
CC(C)S(=O)(=O)[N-]C(=O)C1COC2(C1)CC[NH2+]CC2	REAL250004977975	0	41	0.0	-67.92	322.04	0.15	-67.77
CC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CCC1(F)F	REAL250004977976	0	39	0.0	-59.26	304.10	1.25	-58.01
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977977	0	38	0.0	-42.99	301.91	-0.07	-43.06
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004977978	0	34	0.0	-48.47	275.24	-0.82	-49.29
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004977978	1	33	-1.0	-50.97	272.98	-2.02	-52.99
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004977979	0	37	0.0	-68.61	292.51	0.87	-67.74
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004977980	0	28	-1.0	-46.41	267.69	-2.33	-48.74
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C	REAL250004977981	0	38	0.0	-41.61	302.07	0.09	-41.52
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004977982	0	40	0.0	-63.97	308.46	1.45	-62.52
CC(C)S(=O)(=O)[N-]C(=O)C(N)CCC(F)(F)F	REAL250004977983	0	31	-1.0	-44.47	284.34	-1.18	-45.65
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004977983	1	32	0.0	-50.64	285.22	-0.84	-51.48
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)N=C(CN)S1	REAL250004977984	0	31	-1.0	-56.11	287.64	-2.42	-58.53
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)N=C(C[NH3+])S1	REAL250004977984	1	32	0.0	-80.11	290.13	-2.10	-82.21
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004977985	0	37	0.0	-56.33	299.53	0.86	-55.47
CCC1(C(=O)[N-]S(=O)(=O)C(C)C)CCC[NH2+]C1	REAL250004977986	0	39	0.0	-42.43	294.76	1.78	-40.65
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=CC=C1	REAL250004977987	0	40	0.0	-56.04	326.85	2.69	-53.35
CC(C)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004977988	0	37	0.0	-44.42	296.89	1.57	-42.85
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004977989	0	34	0.0	-44.11	269.84	-2.69	-46.80
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)N1	REAL250004977990	0	32	-1.0	-47.77	285.10	-0.91	-48.68
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCOC2=C1	REAL250004977991	0	38	0.0	-84.41	314.89	1.14	-83.27
CC(C)S(=O)(=O)[N-]C(=O)C1=C(N)SC2=CC=CN=C21	REAL250004977992	0	31	-1.0	-63.40	293.63	-0.51	-63.91
CC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004977993	0	39	0.0	-67.80	301.40	0.72	-67.08
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004977994	0	36	-1.0	-50.60	291.96	0.08	-50.52
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004977994	1	37	0.0	-46.06	295.51	0.74	-45.32
CC(C)S(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004977995	0	33	-1.0	-40.97	270.54	0.29	-40.68
CC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004977995	1	34	0.0	-43.39	273.00	0.59	-42.80
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2N1	REAL250004977996	0	36	-1.0	-49.72	305.41	2.00	-47.72
CC(C)S(=O)(=O)[N-]C(=O)[C@@]12CCCC[C@H]1[NH2+]CCC2	REAL250004977997	0	43	0.0	-45.40	317.30	2.17	-43.23
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C(C)C	REAL250004977998	0	32	-1.0	-44.51	289.64	-1.00	-45.51
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004977999	0	29	-1.0	-58.59	264.72	0.20	-58.39
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC(CC[NH3+])=N1	REAL250004978000	0	35	0.0	-83.28	311.79	-1.23	-84.51
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004978001	0	37	0.0	-64.13	291.62	0.86	-63.27
CC(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004978002	0	40	0.0	-62.25	303.93	1.71	-60.54
CC(C)S(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004978003	0	32	0.0	-63.58	292.99	-1.88	-65.46
CC(C)S(=O)(=O)[N-]C(=O)CC1=CSC(CN)=N1	REAL250004978003	1	31	-1.0	-53.12	289.78	-2.33	-55.45
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004978004	0	28	-1.0	-50.93	270.06	-3.01	-53.94
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004978004	1	29	0.0	-78.44	273.27	-2.56	-81.00
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004978005	0	33	0.0	-69.63	285.83	-1.66	-71.29
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004978005	1	32	-1.0	-49.80	281.21	-2.06	-51.86
CC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004978006	0	42	0.0	-55.92	323.48	1.87	-54.05
CC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004978007	0	41	0.0	-54.34	311.62	0.83	-53.51
CC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004978008	0	32	-1.0	-54.95	283.37	-1.88	-56.83
CC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004978008	1	32	-1.0	-47.64	284.04	-1.83	-49.47
CC(C)S(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004978009	0	40	0.0	-71.67	324.57	1.04	-70.63
CC1=CC=C(CC(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)C)C=C1	REAL250004978010	0	42	0.0	-72.17	344.23	2.15	-70.02
CC(C)S(=O)(=O)[N-]C(=O)[C@H](N)CCS(C)(=O)=O	REAL250004978011	0	34	-1.0	-57.19	308.34	-4.79	-61.98
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004978012	0	40	0.0	-73.26	313.33	1.71	-71.55
CC(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004978013	0	40	0.0	-72.95	320.81	2.11	-70.84
CC(C)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004978014	0	32	0.0	-86.03	285.52	-1.58	-87.61
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004978015	0	35	0.0	-41.89	296.25	-0.70	-42.59
CC(C)S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCC2=NN1C	REAL250004978016	0	37	0.0	-58.44	304.31	0.41	-58.03
CC(C)S(=O)(=O)[N-]C(=O)CC1CCNC2=CC=CC=C21	REAL250004978017	0	39	-1.0	-49.14	317.88	2.52	-46.62
CC(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004978018	0	34	0.0	-69.52	282.53	-2.66	-72.18
CC(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004978019	0	37	0.0	-59.23	294.77	-1.98	-61.21
CC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC([NH3+])CCO2	REAL250004978020	0	41	0.0	-84.86	325.53	-0.91	-85.77
CC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C2CCC[NH2+]2)N=C1	REAL250004978021	0	38	0.0	-61.99	320.96	0.44	-61.55
CC(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004978022	0	37	0.0	-73.41	290.28	0.30	-73.11
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)N=C(CC[NH3+])S1	REAL250004978023	0	35	0.0	-85.41	311.64	-1.35	-86.76
CC[NH2+]CC1CCC(C(=O)[N-]S(=O)(=O)C(C)C)CC1	REAL250004978024	0	45	0.0	-74.70	351.22	3.11	-71.59
CC(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]C2(CCC2)CO1	REAL250004978025	0	41	0.0	-65.16	326.30	1.00	-64.16
CC(C)S(=O)(=O)[N-]C(=O)CC1(CC[NH3+])COCCO1	REAL250004978026	0	41	0.0	-78.35	320.72	-1.68	-80.03
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC(C(C)[NH3+])=N1	REAL250004978027	0	35	0.0	-76.19	310.19	-1.37	-77.56
CC1=C(C(=O)[N-]S(=O)(=O)C(C)C)SC(C(C)N)=N1	REAL250004978027	1	34	-1.0	-48.61	306.63	-1.66	-50.27
CC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004978028	0	37	0.0	-55.95	294.46	0.86	-55.09
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+][C@@H]2COC[C@H]2O1	REAL250004978029	0	39	0.0	-70.92	309.09	-1.60	-72.52
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CN[C@@H]2COC[C@H]2O1	REAL250004978029	1	38	-1.0	-50.85	306.36	-2.91	-53.76
CC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004978030	0	42	0.0	-63.30	313.66	1.47	-61.83
CC(C)S(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004978031	0	37	0.0	-93.00	304.57	1.43	-91.57
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004978032	0	35	0.0	-48.21	279.23	-1.55	-49.76
CC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004978033	0	36	-1.0	-48.22	305.59	2.21	-46.01
CC(C)S(=O)(=O)[N-]C(=O)CN1C=CC2=C(N)C=CC=C21	REAL250004978034	0	36	-1.0	-53.29	316.40	2.20	-51.09
COC1=CC(C(=O)[N-]S(=O)(=O)C(C)C)=CC=C1C[NH3+]	REAL250004978035	0	37	0.0	-81.26	314.64	-0.33	-81.59
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004978036	0	37	0.0	-65.04	295.74	0.02	-65.02
CC(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004978037	0	36	0.0	-52.18	292.72	0.54	-51.64
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004978038	0	37	0.0	-52.30	303.56	0.53	-51.77
CC(C)S(=O)(=O)[N-]C(=O)C1CNCC2=NC=CN2C1	REAL250004978038	1	36	-1.0	-43.74	300.48	-0.75	-44.49
CC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004978039	0	30	-1.0	-55.11	269.31	-1.93	-57.04
CC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004978039	1	31	0.0	-70.43	272.78	-0.42	-70.85
CC(C)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004978040	0	37	0.0	-67.70	298.18	0.25	-67.45
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C2(C1)CCOCC2	REAL250004978041	0	41	0.0	-55.33	318.97	0.03	-55.30
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004978042	0	37	0.0	-60.13	297.42	-0.13	-60.26
CC(C)S(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004978042	1	36	-1.0	-52.19	294.70	-1.34	-53.53
CC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL250004978043	0	36	-2.0	-119.42	310.97	3.61	-115.81
CC(C)S(=O)(=O)[N-]C(=O)[C@@]1(C[NH3+])C[C@@H]1C(F)(F)F	REAL250004978044	0	33	0.0	-53.24	287.35	0.05	-53.19
CC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004978045	0	37	0.0	-70.95	285.64	1.06	-69.89
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004978046	0	36	0.0	-53.09	296.80	0.37	-52.72
CC(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC(C#N)=C1	REAL250004978047	0	36	-1.0	-50.07	322.77	1.07	-49.00
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C(C)C	REAL250004978048	0	39	0.0	-54.95	307.37	0.98	-53.97
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004978049	0	33	0.0	-75.84	277.61	-0.84	-76.68
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004978050	0	33	0.0	-69.24	281.00	-0.81	-70.05
CC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004978051	0	38	0.0	-59.56	305.28	0.44	-59.12
CC(C)S(=O)(=O)[N-]C(=O)C1CNC2(CCC2)CO1	REAL250004978051	1	37	-1.0	-52.11	302.30	-0.71	-52.82
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004978052	0	33	0.0	-37.22	283.57	0.38	-36.84
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004978053	0	36	0.0	-44.72	297.68	-1.84	-46.56
CC(C)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004978054	0	37	0.0	-51.80	290.85	0.10	-51.70
CC(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H]1C1=CC=CC=C1	REAL250004978055	0	36	-1.0	-49.29	307.04	0.84	-48.45
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(=O)NC2=C1C[NH2+]CC2	REAL250004978056	0	37	0.0	-82.09	305.46	-0.28	-82.37
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004978057	0	36	-1.0	-47.24	292.11	-2.18	-49.42
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004978057	1	37	0.0	-46.68	294.62	-1.59	-48.27
CC(C)S(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004978058	0	41	0.0	-81.71	322.83	-2.16	-83.87
CC(C)S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004978059	0	29	-1.0	-42.86	262.00	-1.50	-44.36
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](S(C)(=O)=O)C[NH2+]1	REAL250004978060	0	36	0.0	-55.77	311.69	-3.26	-59.03
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004978061	0	33	-1.0	-47.33	274.60	-2.41	-49.74
CC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004978061	1	34	0.0	-39.54	277.34	-1.20	-40.74
CC(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004978062	0	38	0.0	-78.30	307.81	-1.69	-79.99
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004978063	0	37	0.0	-43.33	301.81	-0.79	-44.12
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C(C)C)C1	REAL250004978064	0	37	0.0	-41.26	305.43	-0.67	-41.93
CC(C)S(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004978065	0	36	-1.0	-46.36	295.86	0.33	-46.03
CC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004978065	1	37	0.0	-48.58	292.33	0.73	-47.85
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004978066	0	33	0.0	-81.50	291.39	-1.83	-83.33
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250004978067	0	38	0.0	-44.34	316.46	0.49	-43.85
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250004978068	0	36	0.0	-50.32	306.56	-0.09	-50.41
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978069	0	37	-1.0	-52.39	323.08	-0.73	-53.12
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978069	1	38	0.0	-48.97	326.17	-0.40	-49.37
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=C1	REAL250004978070	0	38	0.0	-59.15	312.15	0.07	-59.08
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250004978071	0	37	0.0	-71.36	309.02	-1.07	-72.43
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004978072	0	35	0.0	-52.33	303.46	-1.21	-53.54
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250004978073	0	37	0.0	-45.83	304.62	-1.05	-46.88
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250004978074	0	36	0.0	-81.53	311.14	-0.70	-82.23
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=C1	REAL250004978075	0	38	0.0	-48.70	317.99	-0.24	-48.94
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC(OC)=C2)C1	REAL250004978076	0	38	0.0	-62.56	321.21	0.47	-62.09
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C1	REAL250004978077	0	38	0.0	-56.47	318.52	-0.44	-56.91
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C1	REAL250004978078	0	38	0.0	-74.44	321.38	-0.52	-74.96
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250004978079	0	38	0.0	-43.41	311.96	-0.47	-43.88
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004978080	0	35	0.0	-60.97	300.24	-1.07	-62.04
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250004978081	0	36	0.0	-46.21	305.50	0.46	-45.75
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250004978082	0	36	0.0	-45.68	300.65	0.12	-45.56
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004978083	0	35	0.0	-44.80	296.01	-0.30	-45.10
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250004978084	0	38	0.0	-68.38	314.93	0.28	-68.10
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004978085	0	34	0.0	-69.40	295.34	-1.72	-71.12
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250004978086	0	38	0.0	-62.23	314.80	0.27	-61.96
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250004978087	0	30	-1.0	-48.81	270.09	-2.86	-51.67
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004978087	1	31	0.0	-48.80	273.02	-2.48	-51.28
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C(C)C)=C1	REAL250004978088	0	36	-1.0	-49.83	305.57	-1.42	-51.25
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250004978088	1	37	0.0	-47.55	307.93	-0.78	-48.33
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004978089	0	37	0.0	-74.73	316.83	-0.93	-75.66
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978090	0	33	-1.0	-52.38	288.77	-2.06	-54.44
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978090	1	34	0.0	-47.73	291.84	-1.73	-49.46
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CON)=C1	REAL250004978091	0	28	-1.0	-53.48	262.63	-2.10	-55.58
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978092	0	31	0.0	-46.04	274.03	-1.18	-47.22
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)=C1	REAL250004978093	0	37	-1.0	-51.63	311.83	-0.86	-52.49
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250004978093	1	38	0.0	-52.91	315.74	-0.65	-53.56
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250004978094	0	31	-1.0	-52.47	279.34	-1.94	-54.41
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978095	0	34	0.0	-58.63	295.58	-0.63	-59.26
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250004978096	0	36	0.0	-44.95	305.97	0.42	-44.53
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)=C1	REAL250004978097	0	37	-1.0	-53.68	315.53	-0.52	-54.20
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=C1	REAL250004978097	1	38	0.0	-48.43	317.84	-0.17	-48.60
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004978098	0	34	0.0	-45.98	290.99	-1.65	-47.63
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004978099	0	35	0.0	-60.83	297.05	-0.52	-61.35
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250004978100	0	38	0.0	-44.50	327.39	1.23	-43.27
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250004978101	0	38	0.0	-55.15	327.25	0.93	-54.22
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1	REAL250004978102	0	37	0.0	-42.58	312.88	0.18	-42.40
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004978103	0	35	0.0	-42.54	305.70	0.38	-42.16
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250004978104	0	30	-1.0	-51.79	269.80	-2.80	-54.59
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004978104	1	31	0.0	-48.83	273.40	-2.54	-51.37
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250004978105	0	38	0.0	-43.39	314.90	0.54	-42.85
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978106	0	34	0.0	-44.98	290.90	-0.68	-45.66
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=C1	REAL250004978107	0	36	-1.0	-52.44	304.87	-1.12	-53.56
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250004978107	1	37	0.0	-47.57	307.96	-0.80	-48.37
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004978108	0	35	0.0	-45.42	297.18	-0.35	-45.77
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250004978109	0	38	0.0	-43.75	315.38	0.47	-43.28
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250004978110	0	30	-1.0	-51.91	269.81	-2.80	-54.71
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004978110	1	31	0.0	-48.95	273.02	-2.47	-51.42
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=C1	REAL250004978111	0	36	-1.0	-49.05	306.83	-1.10	-50.15
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250004978111	1	37	0.0	-48.13	307.96	-0.80	-48.93
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250004978112	0	36	0.0	-73.41	308.81	0.34	-73.07
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250004978113	0	38	0.0	-43.26	316.45	0.60	-42.66
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978114	0	34	0.0	-44.55	295.71	-0.33	-44.88
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004978115	0	35	0.0	-69.64	300.16	-1.30	-70.94
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978116	0	36	-1.0	-52.46	310.27	-1.29	-53.75
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978116	1	37	0.0	-48.23	313.35	-0.96	-49.19
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978117	0	34	0.0	-44.97	290.92	-0.68	-45.65
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004978118	0	34	0.0	-64.62	291.24	-1.83	-66.45
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=C1	REAL250004978119	0	38	0.0	-58.90	315.47	0.01	-58.89
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004978120	0	34	0.0	-46.69	291.00	-1.65	-48.34
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004978121	0	34	0.0	-46.00	290.98	-1.65	-47.65
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250004978122	0	34	-1.0	-51.03	295.63	-1.46	-52.49
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004978122	1	35	0.0	-52.65	297.05	-1.19	-53.84
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=C1	REAL250004978123	0	38	0.0	-46.55	315.35	0.27	-46.28
COC1=CC=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004978124	0	35	0.0	-65.07	307.65	-2.03	-67.10
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250004978125	0	37	0.0	-67.39	313.31	-0.98	-68.37
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004978126	0	37	0.0	-44.07	306.20	-1.03	-45.10
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978127	0	33	-1.0	-49.12	290.71	-2.03	-51.15
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978127	1	34	0.0	-47.27	291.85	-1.73	-49.00
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250004978128	0	38	0.0	-43.93	316.75	0.10	-43.83
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978129	0	34	-1.0	-50.34	303.18	-3.74	-54.08
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004978130	0	35	0.0	-57.27	298.60	-0.78	-58.05
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)=C1	REAL250004978131	0	35	0.0	-66.20	303.95	-2.23	-68.43
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978132	0	33	0.0	-46.41	301.45	0.16	-46.25
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978132	1	32	-1.0	-52.38	298.48	-1.21	-53.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(OC)=C2)CCC1	REAL250004978133	0	38	0.0	-49.34	313.46	0.54	-48.80
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978134	0	37	0.0	-43.15	312.57	0.16	-42.99
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=C1	REAL250004978135	0	38	0.0	-41.21	324.33	0.88	-40.33
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250004978136	0	38	0.0	-67.54	316.36	0.32	-67.22
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250004978137	0	38	0.0	-48.39	315.81	-0.54	-48.93
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)=C1	REAL250004978138	0	37	-1.0	-52.41	320.14	-0.50	-52.91
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250004978138	1	38	0.0	-46.31	324.96	-0.23	-46.54
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)=C1	REAL250004978139	0	37	-1.0	-49.77	317.00	-0.76	-50.53
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250004978139	1	38	0.0	-49.21	319.74	-0.39	-49.60
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978140	0	37	0.0	-59.47	312.98	0.05	-59.42
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978141	0	37	0.0	-44.40	309.72	0.04	-44.36
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004978142	0	35	0.0	-67.49	299.58	-1.33	-68.82
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250004978143	0	37	0.0	-65.79	307.53	-1.21	-67.00
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=C1	REAL250004978144	0	38	0.0	-46.26	316.77	0.25	-46.01
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1	REAL250004978145	0	34	-1.0	-49.82	297.83	-1.09	-50.91
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004978145	1	35	0.0	-50.46	299.36	-1.00	-51.46
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250004978146	0	37	0.0	-71.11	312.49	-1.20	-72.31
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978147	0	34	0.0	-44.86	290.90	-0.67	-45.53
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC(OC)=C2)CC1	REAL250004978148	0	35	0.0	-49.92	303.81	-0.19	-50.11
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)=C1	REAL250004978149	0	37	-1.0	-52.52	312.01	-0.39	-52.91
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004978150	0	38	0.0	-70.42	316.56	-0.72	-71.14
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004978151	0	33	0.0	-67.81	291.05	-0.59	-68.40
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250004978152	0	36	0.0	-66.84	306.24	0.33	-66.51
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978153	0	34	-1.0	-48.94	304.04	-1.51	-50.45
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978153	1	35	0.0	-47.34	305.10	-1.19	-48.53
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1	REAL250004978154	0	34	-1.0	-51.71	297.97	-4.98	-56.69
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1	REAL250004978155	0	34	-1.0	-51.71	297.97	-4.98	-56.69
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250004978156	0	38	0.0	-61.05	314.94	0.23	-60.82
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C1	REAL250004978157	0	38	0.0	-43.94	316.75	0.10	-43.84
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C1	REAL250004978158	0	38	0.0	-44.94	320.93	-0.11	-45.05
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=C1	REAL250004978159	0	38	0.0	-69.18	324.28	-0.51	-69.69
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C1	REAL250004978160	0	38	0.0	-72.09	320.98	-0.59	-72.68
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250004978161	0	38	0.0	-56.62	316.16	-0.77	-57.39
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C1	REAL250004978162	0	38	0.0	-66.72	322.25	-0.27	-66.99
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978163	0	37	0.0	-56.28	317.27	0.22	-56.06
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=C1	REAL250004978164	0	35	-1.0	-51.12	304.37	-0.98	-52.10
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250004978164	1	36	0.0	-51.15	307.68	-0.71	-51.86
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250004978165	0	34	0.0	-70.00	301.81	-1.68	-71.68
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978166	0	38	0.0	-55.88	330.07	0.77	-55.11
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1	REAL250004978167	0	31	-1.0	-54.64	282.84	-1.40	-56.04
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250004978168	0	38	0.0	-62.15	318.07	-0.76	-62.91
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250004978169	0	36	0.0	-70.36	312.48	-0.60	-70.96
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1	REAL250004978170	0	31	-1.0	-54.82	282.82	-1.40	-56.22
COC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCON)=C1	REAL250004978171	0	34	-1.0	-53.36	305.07	-1.68	-55.04
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978172	0	34	-1.0	-50.02	303.18	-3.74	-53.76
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=C1	REAL250004978173	0	34	-1.0	-55.20	298.99	-0.66	-55.86
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978174	0	37	0.0	-45.78	309.45	-0.85	-46.63
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978175	0	37	0.0	-45.01	309.45	-0.85	-45.86
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250004978176	0	38	0.0	-57.10	316.34	-0.72	-57.82
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250004978177	0	30	-1.0	-47.48	276.05	-2.72	-50.20
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978178	0	36	-1.0	-52.61	310.26	-1.29	-53.90
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(OC)=C1	REAL250004978178	1	37	0.0	-47.70	313.36	-0.96	-48.66
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=C1	REAL250004978179	0	38	0.0	-47.17	316.84	-0.24	-47.41
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004978180	0	32	0.0	-66.33	284.21	-1.76	-68.09
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=C1	REAL250004978181	0	38	0.0	-68.88	319.40	-0.78	-69.66
COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250004978182	0	36	0.0	-78.73	311.20	-0.58	-79.31
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250004978183	0	36	0.0	-61.73	306.43	0.12	-61.61
COC1=CC=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=C1	REAL250004978184	0	38	0.0	-59.47	317.38	0.18	-59.29
CCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004978185	0	38	0.0	-46.33	297.71	-0.21	-46.54
CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004978186	0	37	0.0	-41.07	290.03	-1.89	-42.96
CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004978187	0	39	0.0	-41.50	301.66	0.41	-41.09
CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1CCCCC1	REAL250004978188	0	42	0.0	-41.99	323.82	1.21	-40.78
CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C(C)[NH3+])=N1	REAL250004978189	0	32	0.0	-73.02	290.63	-2.18	-75.20
CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C(C)N)=N1	REAL250004978189	1	31	-1.0	-55.19	287.64	-2.56	-57.75
CCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC1CC2	REAL250004978190	0	36	-1.0	-51.74	279.20	-0.58	-52.32
CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004978190	1	37	0.0	-50.69	281.87	-0.24	-50.93
CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1F	REAL250004978191	0	29	-1.0	-48.31	264.92	-0.73	-49.04
CCS(=O)(=O)[N-]C(=O)C1(N)CCC2=C(OC)C=CC=C21	REAL250004978192	0	37	-1.0	-51.05	314.67	-0.52	-51.57
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCCC2	REAL250004978193	0	40	0.0	-60.31	301.94	0.95	-59.36
CCS(=O)(=O)[N-]C(=O)C1CC(C2=CC=CC=C2)C[NH2+]1	REAL250004978194	0	37	0.0	-42.04	308.43	2.02	-40.02
CCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004978195	0	37	0.0	-46.35	293.18	-0.63	-46.98
CCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004978196	0	37	0.0	-76.18	298.75	0.15	-76.03
CCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CS1	REAL250004978197	0	28	-1.0	-47.97	268.08	-2.95	-50.92
CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004978198	0	35	0.0	-47.26	298.83	-1.17	-48.43
CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCC[NH2+]CC2=C1	REAL250004978199	0	35	0.0	-70.34	295.04	0.33	-70.01
CCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004978200	0	34	0.0	-62.86	284.15	0.01	-62.85
CCS(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004978201	0	39	0.0	-68.86	301.45	0.98	-67.88
CCS(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004978202	0	39	0.0	-71.19	301.62	1.01	-70.18
CCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004978203	0	29	0.0	-80.85	272.66	-2.96	-83.81
CCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)N)=N1	REAL250004978203	1	28	-1.0	-53.58	270.33	-3.30	-56.88
CCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004978204	0	31	0.0	-39.61	266.42	-0.08	-39.69
CCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2[NH2+]1	REAL250004978205	0	40	0.0	-44.39	303.75	1.52	-42.87
CCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004978206	0	37	0.0	-62.44	284.33	0.67	-61.77
CCS(=O)(=O)[N-]C(=O)C(N)C1CCCCCC1	REAL250004978207	0	38	-1.0	-46.08	293.71	-0.26	-46.34
CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004978207	1	39	0.0	-44.64	294.17	0.50	-44.14
CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]CC2)=NO1	REAL250004978208	0	36	0.0	-73.41	304.85	0.17	-73.24
CCS(=O)(=O)[N-]C(=O)CC1CNC2=CC=CC=C21	REAL250004978209	0	33	-1.0	-46.82	285.64	1.06	-45.76
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004978210	0	33	0.0	-82.62	282.99	-0.39	-83.01
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNCC2=N1	REAL250004978210	1	32	-1.0	-54.80	279.83	-1.78	-56.58
CCCCCCCCC(N)C(=O)[N-]S(=O)(=O)CC	REAL250004978211	0	43	-1.0	-44.55	353.64	1.56	-42.99
CCCCCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC	REAL250004978211	1	44	0.0	-44.66	354.77	1.86	-42.80
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)CC	REAL250004978212	0	32	-1.0	-46.16	292.97	-1.50	-47.66
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC	REAL250004978212	1	33	0.0	-37.89	293.69	-1.17	-39.06
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004978213	0	32	-1.0	-47.47	281.43	0.81	-46.66
CCS(=O)(=O)[N-]C(=O)CCCCC1CC[NH2+]CC1	REAL250004978214	0	42	0.0	-73.02	331.94	2.18	-70.84
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004978215	0	34	0.0	-91.03	290.17	0.63	-90.40
CCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004978216	0	37	0.0	-55.67	293.21	-0.87	-56.54
CCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004978217	0	34	0.0	-51.87	281.29	-1.54	-53.41
CCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C1=CC=CC=C1	REAL250004978218	0	39	0.0	-37.38	308.56	1.15	-36.23
CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CCC[NH2+]2)N=N1	REAL250004978219	0	36	0.0	-65.79	307.37	-0.98	-66.77
CCS(=O)(=O)[N-]C(=O)CN1CCCCC([NH3+])C1=O	REAL250004978220	0	37	0.0	-64.61	302.59	-1.55	-66.16
CCS(=O)(=O)[N-]C(=O)C1CC2C[NH2+]CC(C1)C2=O	REAL250004978221	0	36	0.0	-68.81	284.12	0.03	-68.78
CCS(=O)(=O)[N-]C(=O)C(N)C[N@H+](C)CC1=CC=CC=C1	REAL250004978222	0	41	0.0	-45.85	337.34	1.16	-44.69
CCS(=O)(=O)[N-]C(=O)C(N)C[N@@H+](C)CC1=CC=CC=C1	REAL250004978222	1	41	0.0	-45.87	337.30	1.16	-44.71
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC(C[NH3+])C2=C1	REAL250004978223	0	40	0.0	-75.63	322.42	1.76	-73.87
CCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004978224	0	38	0.0	-40.97	283.25	-0.53	-41.50
CCS(=O)(=O)[N-]C(=O)CCNC(=O)C([NH3+])C(C)C	REAL250004978225	0	39	0.0	-72.90	321.75	-2.56	-75.46
CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC[NH2+]C2)N=C1	REAL250004978226	0	37	0.0	-76.23	310.38	-0.02	-76.25
CCS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC[NH2+]1	REAL250004978227	0	37	0.0	-68.21	311.01	-2.24	-70.45
CCS(=O)(=O)[N-]C(=O)CN(CC[NH3+])CC1=CC=CC=C1	REAL250004978228	0	41	0.0	-59.16	338.51	-0.62	-59.78
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC[NH2+]C	REAL250004978229	0	36	0.0	-47.01	301.38	1.99	-45.02
CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004978230	0	34	0.0	-66.52	290.13	-1.67	-68.19
CCS(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004978230	1	34	0.0	-85.84	291.31	-1.47	-87.31
CCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004978231	0	33	0.0	-75.29	295.47	-0.64	-75.93
CCS(=O)(=O)[N-]C(=O)CCC([NH3+])CC1CCCCC1	REAL250004978232	0	45	0.0	-64.86	345.97	1.90	-62.96
CCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004978233	0	38	0.0	-46.84	290.07	-0.52	-47.36
CCS(=O)(=O)[N-]C(=O)C1(S(C)(=O)=O)CC[NH2+]CC1	REAL250004978234	0	36	0.0	-52.01	297.76	-3.48	-55.49
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004978235	0	37	0.0	-72.31	300.73	1.34	-70.97
CCS(=O)(=O)[N-]C(=O)C1=CN(CCCC[NH3+])N=N1	REAL250004978236	0	35	0.0	-84.70	309.33	-2.56	-87.26
CCS(=O)(=O)[N-]C(=O)CC1CNCCS1(=O)=O	REAL250004978237	0	32	-1.0	-61.81	279.81	-4.15	-65.96
CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004978238	0	29	-1.0	-50.45	259.25	-0.20	-50.65
CCS(=O)(=O)[N-]C(=O)CNC1=CC=CC(OC)=C1	REAL250004978239	0	33	-1.0	-47.46	290.72	-0.36	-47.82
CCS(=O)(=O)[N-]C(=O)C(C)N1CCNCC1=O	REAL250004978240	0	33	-1.0	-58.51	277.25	-2.16	-60.67
CCS(=O)(=O)[N-]C(=O)C(C)(C)N1C=C(N)C=N1	REAL250004978241	0	32	-1.0	-48.72	281.70	-1.71	-50.43
CCS(=O)(=O)[N-]C(=O)C(C)(C)N1C=CC(N)=N1	REAL250004978242	0	32	-1.0	-47.94	281.47	-0.72	-48.66
CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004978243	0	35	0.0	-46.60	272.30	-1.39	-47.99
CCS(=O)(=O)[N-]C(=O)C1CNCCS1(=O)=O	REAL250004978244	0	29	-1.0	-61.46	263.92	-5.26	-66.72
CCS(=O)(=O)[N-]C(=O)C1=CN=NN1C1CC[NH2+]CC1	REAL250004978245	0	36	0.0	-73.43	301.52	-0.68	-74.11
CCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004978246	0	34	0.0	-47.71	282.04	-1.74	-49.45
CCS(=O)(=O)[N-]C(=O)C1CC2=C(C)C=CC=C2N1	REAL250004978247	0	33	-1.0	-49.82	287.24	1.25	-48.57
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=C1CC[NH2+]C2	REAL250004978248	0	37	0.0	-65.55	305.18	2.00	-63.55
CCS(=O)(=O)[N-]C(=O)C1=C(C2CC[NH2+]CC2)OC=N1	REAL250004978249	0	36	0.0	-72.65	302.57	-2.43	-75.08
CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004978250	0	34	0.0	-57.02	267.40	-2.07	-59.09
CCS(=O)(=O)[N-]C(=O)C1NCCC2=CC(C#N)=CC=C21	REAL250004978251	0	34	-1.0	-46.85	300.24	0.82	-46.03
CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC(C#N)=CC=C21	REAL250004978251	1	35	0.0	-46.45	301.90	2.51	-43.94
CCS(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004978252	0	35	0.0	-48.75	287.48	-2.97	-51.72
CCS(=O)(=O)[N-]C(=O)C1(COC)CNCCO1	REAL250004978252	1	34	-1.0	-48.43	284.41	-4.33	-52.76
CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC1S(C)(=O)=O	REAL250004978253	0	33	0.0	-43.88	295.29	-4.72	-48.60
CCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C[NH3+])C=CC2=N1	REAL250004978254	0	33	0.0	-100.84	295.45	-0.21	-101.05
CCS(=O)(=O)[N-]C(=O)C1CCCCC12CC[NH2+]CC2	REAL250004978255	0	43	0.0	-53.36	308.31	1.54	-51.82
CCS(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004978256	0	37	0.0	-58.75	276.30	-1.30	-60.05
CCS(=O)(=O)[N-]C(=O)CCC1=C(N)C=NN1C	REAL250004978257	0	32	-1.0	-46.76	285.32	-1.68	-48.44
CCS(=O)(=O)[N-]C(=O)C1=C2N=CC(CC[NH3+])=CN2N=C1	REAL250004978258	0	35	0.0	-102.54	312.03	-0.92	-103.46
CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC[NH2+]C	REAL250004978259	0	37	0.0	-57.70	315.55	2.11	-55.59
CCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004978260	0	33	0.0	-88.98	292.06	-1.89	-90.87
CCS(=O)(=O)[N-]C(=O)[C@]1(C2=CC=CC=C2)C[C@@H]([NH3+])C1	REAL250004978261	0	37	0.0	-64.23	304.76	1.37	-62.86
CCS(=O)(=O)[N-]C(=O)C1CC2=C(F)C=C(C)C=C2N1	REAL250004978262	0	33	-1.0	-49.00	294.62	1.33	-47.67
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004978263	0	35	0.0	-87.91	295.58	0.23	-87.68
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC[NH2+]C2	REAL250004978264	0	35	0.0	-78.45	293.10	1.42	-77.03
CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2CCCCC21	REAL250004978265	0	40	0.0	-43.81	297.89	1.96	-41.85
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCCCCC1	REAL250004978266	0	42	0.0	-53.85	310.51	1.24	-52.61
CCS(=O)(=O)[N-]C(=O)C1NCCOC2=CC=CC=C21	REAL250004978267	0	34	-1.0	-53.05	283.99	-0.07	-53.12
CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCOC2=CC=CC=C21	REAL250004978267	1	35	0.0	-39.31	290.03	0.41	-38.90
CCS(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004978268	0	34	0.0	-82.88	289.49	-2.01	-84.89
CCS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004978269	0	29	0.0	-85.40	274.54	-2.87	-88.27
CCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004978270	0	32	-1.0	-45.39	284.43	-0.11	-45.50
CCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004978271	0	33	-1.0	-49.31	284.54	0.21	-49.10
CCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004978271	1	34	0.0	-39.46	286.92	1.57	-37.89
CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004978272	0	36	0.0	-42.39	302.72	1.03	-41.36
CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004978273	0	33	0.0	-40.20	281.53	0.27	-39.93
CCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CNC2=CC=CC=C12	REAL250004978274	0	36	-1.0	-48.73	316.97	-0.10	-48.83
CCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004978275	0	30	-1.0	-55.20	265.93	0.65	-54.55
CCS(=O)(=O)[N-]C(=O)C1(N2C=CC=N2)CC[NH2+]CC1	REAL250004978276	0	37	0.0	-63.01	301.36	0.19	-62.82
CCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004978277	0	34	0.0	-51.66	267.75	-2.03	-53.69
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1N	REAL250004978278	0	32	-1.0	-49.63	282.34	1.90	-47.73
CCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC2=CC=CC=C12	REAL250004978279	0	36	-1.0	-49.05	315.68	-0.05	-49.10
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC[NH2+]CC1	REAL250004978280	0	40	0.0	-52.84	313.13	2.62	-50.22
CCS(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004978281	0	33	-1.0	-52.01	280.45	0.56	-51.45
CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004978281	1	34	0.0	-42.33	281.06	2.11	-40.22
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC[NH2+]CC2)O1	REAL250004978282	0	36	0.0	-79.63	307.22	-1.94	-81.57
CCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004978283	0	32	-1.0	-45.40	284.43	-0.11	-45.51
CCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004978284	0	34	0.0	-69.84	283.07	-0.46	-70.30
CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC[NH2+]CC2)N=N1	REAL250004978285	0	36	0.0	-82.77	305.35	-1.50	-84.27
CCS(=O)(=O)[N-]C(=O)C1=CC=CN1C1CC[NH2+]CC1	REAL250004978286	0	38	0.0	-84.02	310.22	2.27	-81.75
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004978287	0	33	0.0	-59.10	282.80	-0.09	-59.19
CCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1Cl	REAL250004978288	0	26	-1.0	-52.98	253.57	-0.20	-53.18
CCS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004978289	0	36	0.0	-65.14	303.84	0.99	-64.15
CCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL250004978290	0	30	0.0	-50.98	264.78	-0.56	-51.54
CCS(=O)(=O)[N-]C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004978291	0	33	-1.0	-48.70	285.34	0.20	-48.50
CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1OC	REAL250004978292	0	33	-1.0	-52.83	287.30	-1.29	-54.12
CCS(=O)(=O)[N-]C(=O)[C@@H](N)CCS(C)(=O)=O	REAL250004978293	0	31	-1.0	-56.38	288.28	-5.57	-61.95
CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004978294	0	36	0.0	-42.37	302.75	1.02	-41.35
CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004978295	0	33	0.0	-42.92	288.11	-0.75	-43.67
CCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1Cl	REAL250004978296	0	26	-1.0	-53.50	253.44	-0.20	-53.70
CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC(Cl)=C1	REAL250004978297	0	29	-1.0	-44.30	277.41	-0.40	-44.70
CCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004978298	0	39	0.0	-50.49	288.96	-0.09	-50.58
CCOC1CC(N)(C(=O)[N-]S(=O)(=O)CC)C1(C)C	REAL250004978299	0	39	-1.0	-47.86	314.11	-1.02	-48.88
CCS(=O)(=O)[N-]C(=O)C1=CC(Cl)=C(N)C=C1OC	REAL250004978300	0	30	-1.0	-56.33	282.55	0.33	-56.00
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004978301	0	33	-1.0	-54.84	278.37	1.37	-53.47
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004978302	0	34	0.0	-59.60	280.98	1.80	-57.80
CCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004978303	0	34	0.0	-41.95	285.72	-1.08	-43.03
CCS(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004978304	0	36	0.0	-61.18	299.56	-3.74	-64.92
CCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004978305	0	36	0.0	-42.40	302.73	1.03	-41.37
CCS(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004978306	0	36	0.0	-37.60	291.96	0.81	-36.79
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004978307	0	34	0.0	-78.70	286.92	1.54	-77.16
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004978308	0	34	0.0	-70.63	281.32	1.48	-69.15
CCS(=O)(=O)[N-]C(=O)C(N)CC1CCCCC1	REAL250004978309	0	38	-1.0	-44.89	305.01	0.07	-44.82
CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004978309	1	39	0.0	-44.01	306.06	0.34	-43.67
CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1C	REAL250004978310	0	32	-1.0	-46.38	273.53	0.12	-46.26
CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(C)C=C1	REAL250004978311	0	32	-1.0	-47.56	282.09	-0.22	-47.78
CCS(=O)(=O)[N-]C(=O)C1=NOC2(C1)CCC[NH2+]C2	REAL250004978312	0	35	0.0	-69.44	293.18	-1.26	-70.70
CCS(=O)(=O)[N-]C(=O)CCC1=CN=C(N)S1	REAL250004978313	0	28	-1.0	-48.30	269.79	-0.97	-49.27
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004978314	0	30	0.0	-70.82	257.93	-0.73	-71.55
CCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004978315	0	38	0.0	-38.93	296.14	0.86	-38.07
CCS(=O)(=O)[N-]C(=O)C(NC)C1=CN(C)N=C1	REAL250004978316	0	32	-1.0	-51.79	287.52	-2.32	-54.11
CCS(=O)(=O)[N-]C(=O)C([NH2+]C)C1=CN(C)N=C1	REAL250004978316	1	33	0.0	-44.54	286.67	-1.09	-45.63
CCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250004978317	0	30	-1.0	-49.81	275.02	-3.01	-52.82
CCS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004978318	0	34	0.0	-37.91	288.37	1.43	-36.48
CCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC(OC)=C1	REAL250004978319	0	36	-1.0	-47.24	313.93	-0.81	-48.05
CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC(OC)=C1	REAL250004978320	0	33	-1.0	-48.05	290.18	-1.62	-49.67
CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(F)C=C1F	REAL250004978321	0	29	-1.0	-43.97	272.07	-0.76	-44.73
CCS(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004978322	0	30	-1.0	-50.77	265.38	0.33	-50.44
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004978323	0	31	0.0	-81.38	269.87	0.77	-80.61
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CC[NH2+]C2)S1	REAL250004978324	0	31	0.0	-79.22	278.97	0.64	-78.58
CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1Cl	REAL250004978325	0	29	-1.0	-49.95	275.33	0.41	-49.54
CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N2CC[NH2+]CC2)=C1	REAL250004978326	0	38	0.0	-73.93	315.50	-0.28	-74.21
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC[NH2+]C1	REAL250004978327	0	37	0.0	-59.42	301.17	1.92	-57.50
CCS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004978328	0	37	0.0	-61.49	304.39	0.24	-61.25
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004978329	0	30	-1.0	-55.45	265.94	0.64	-54.81
CCS(=O)(=O)[N-]C(=O)C(N)CC1=CC2=CC=CC=C2O1	REAL250004978330	0	35	-1.0	-49.16	310.38	0.37	-48.79
CCS(=O)(=O)[N-]C(=O)C(N)C1(C(F)(F)F)CC1	REAL250004978331	0	29	-1.0	-47.23	264.78	-1.74	-48.97
CCS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004978332	0	32	0.0	-84.03	287.83	-3.35	-87.38
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004978333	0	33	0.0	-85.18	284.49	0.21	-84.97
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004978334	0	30	-1.0	-53.96	263.89	0.59	-53.37
CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC1=CC=CC=C1	REAL250004978335	0	39	0.0	-44.41	324.78	1.82	-42.59
CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC1=CC=CC=C1	REAL250004978336	0	39	0.0	-44.41	324.78	1.82	-42.59
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC([NH3+])CC2	REAL250004978337	0	40	0.0	-80.24	313.71	0.47	-79.77
CCS(=O)(=O)[N-]C(=O)C(N)CCSC(F)(F)F	REAL250004978338	0	29	-1.0	-45.38	287.16	-1.32	-46.70
CCS(=O)(=O)[N-]C(=O)C([NH3+])CCSC(F)(F)F	REAL250004978338	1	30	0.0	-47.38	290.24	-0.99	-48.37
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2(C[NH3+])CCC2)N=C1	REAL250004978339	0	39	0.0	-73.10	324.57	0.16	-72.94
CCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004978340	0	37	0.0	-58.09	294.37	1.27	-56.82
CCS(=O)(=O)[N-]C(=O)C1CCCC12CC[NH2+]CC2	REAL250004978341	0	40	0.0	-66.18	301.72	1.17	-65.01
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCCC[NH2+]2)N1C	REAL250004978342	0	41	0.0	-74.75	329.56	2.79	-71.96
CCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004978343	0	31	0.0	-43.46	275.31	0.05	-43.41
CCS(=O)(=O)[N-]C(=O)C(N)CC1CCS(=O)(=O)C1	REAL250004978344	0	35	-1.0	-54.07	305.64	-4.58	-58.65
CCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=C2C=CNC2=C1	REAL250004978345	0	36	-1.0	-50.71	313.45	-0.11	-50.82
CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004978346	0	33	0.0	-88.98	288.29	0.28	-88.70
CCS(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC	REAL250004978347	0	31	-1.0	-48.86	280.11	-2.31	-51.17
CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004978347	1	32	0.0	-54.16	281.24	-2.01	-56.17
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH2+]CC2)S1	REAL250004978348	0	31	0.0	-81.54	278.98	0.62	-80.92
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CCO2	REAL250004978349	0	35	0.0	-47.30	287.29	0.39	-46.91
CCS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004978350	0	30	-1.0	-51.10	264.45	-1.70	-52.80
CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004978351	0	32	0.0	-43.18	276.52	-1.93	-45.11
CCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1Cl	REAL250004978352	0	32	-1.0	-46.22	297.69	0.21	-46.01
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1=CC=CC=C1	REAL250004978353	0	40	0.0	-64.59	329.51	2.64	-61.95
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(C[NH3+])C=C2)CC1	REAL250004978354	0	37	0.0	-81.53	310.28	1.91	-79.62
CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(OC)C=C1	REAL250004978355	0	33	-1.0	-49.91	290.17	-1.60	-51.51
CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCCC1	REAL250004978356	0	42	0.0	-40.27	311.02	0.92	-39.35
CCS(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004978357	0	34	0.0	-77.06	288.34	-1.99	-79.05
CCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004978358	0	33	0.0	-69.83	288.98	-3.12	-72.95
CCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCCN2)=N1	REAL250004978358	1	32	-1.0	-53.26	286.61	-4.44	-57.70
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2S1	REAL250004978359	0	29	-1.0	-54.26	279.34	0.67	-53.59
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CN)S1	REAL250004978360	0	28	-1.0	-49.52	267.01	-3.21	-52.73
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004978360	1	29	0.0	-77.14	270.48	-2.81	-79.95
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004978361	0	34	0.0	-54.63	275.48	-2.35	-56.98
CCS(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004978362	0	30	-1.0	-48.51	263.01	-1.15	-49.66
CCS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004978363	0	36	0.0	-71.95	286.50	0.23	-71.72
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004978364	0	30	0.0	-53.08	261.38	-0.78	-53.86
CCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004978365	0	31	0.0	-74.20	267.14	-0.25	-74.45
CCS(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004978365	1	30	-1.0	-59.49	264.03	-1.60	-61.09
CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1CCCCC1	REAL250004978366	0	42	0.0	-42.00	323.84	1.21	-40.79
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C2CCC[NH2+]2)S1	REAL250004978367	0	34	0.0	-72.04	300.74	1.46	-70.58
CCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004978368	0	31	-1.0	-48.32	277.67	-1.49	-49.81
CCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=C1C	REAL250004978369	0	34	-1.0	-50.89	294.31	-1.38	-52.27
CCS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=NC=C1	REAL250004978370	0	34	-1.0	-49.76	298.98	-1.11	-50.87
CCS(=O)(=O)[N-]C(=O)C1=CN([C@H]2COC[C@H]2[NH3+])N=C1	REAL250004978371	0	35	0.0	-63.83	297.68	-3.07	-66.90
CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004978372	0	37	0.0	-66.44	289.65	-2.39	-68.83
CCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H](C2=CC=CC=C2)C1	REAL250004978373	0	40	0.0	-62.03	325.86	2.61	-59.42
CCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004978374	0	37	0.0	-81.31	303.76	-0.81	-82.12
CCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CC[NH2+]CC1	REAL250004978375	0	36	0.0	-53.32	289.43	0.24	-53.08
CCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004978376	0	31	-1.0	-47.33	277.05	-1.92	-49.25
CCS(=O)(=O)[N-]C(=O)C(N)CC1CC=CCC1	REAL250004978377	0	36	-1.0	-47.73	295.34	-0.05	-47.78
CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004978377	1	37	0.0	-43.70	298.41	0.28	-43.42
CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004978378	0	34	0.0	-68.77	277.88	-2.95	-71.72
CCS(=O)(=O)[N-]C(=O)C1NCC2=NC(C)=NC=C21	REAL250004978379	0	31	-1.0	-50.53	278.73	-2.72	-53.25
CCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CS(=O)(=O)C2	REAL250004978380	0	34	0.0	-75.35	289.09	-4.00	-79.35
CCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004978381	0	34	0.0	-52.25	280.79	-1.57	-53.82
CCS(=O)(=O)[N-]C(=O)C1(N)CCOCC1(C)C	REAL250004978382	0	36	-1.0	-48.61	277.19	-2.57	-51.18
CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004978382	1	37	0.0	-48.46	277.77	-2.15	-50.61
CCS(=O)(=O)[N-]C(=O)C1(C2CCOCC2)CC[NH2+]C1	REAL250004978383	0	41	0.0	-58.32	310.65	-0.05	-58.37
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004978384	0	37	0.0	-60.21	281.72	0.69	-59.52
CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]C	REAL250004978385	0	36	0.0	-37.53	302.89	1.92	-35.61
CC[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC	REAL250004978386	0	39	0.0	-35.80	324.57	2.77	-33.03
CCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1CCCCC1	REAL250004978387	0	38	-1.0	-44.88	305.01	0.07	-44.81
CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004978387	1	39	0.0	-44.05	306.06	0.34	-43.71
CCS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=CC=N1	REAL250004978388	0	34	-1.0	-49.65	300.24	-1.11	-50.76
CCS(=O)(=O)[N-]C(=O)[C@H](N)CCC1=CC=CC=C1	REAL250004978389	0	35	-1.0	-45.94	306.05	0.68	-45.26
CCS(=O)(=O)[N-]C(=O)[C@@H](N)CCC1=CC=CC=C1	REAL250004978390	0	35	-1.0	-45.95	306.05	0.68	-45.27
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004978391	0	31	0.0	-65.45	266.12	-2.21	-67.66
CCS(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004978391	1	30	-1.0	-54.52	262.96	-3.59	-58.11
CCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004978392	0	39	0.0	-41.99	307.22	0.62	-41.37
CCS(=O)(=O)[N-]C(=O)C(N)CC1CCCCO1	REAL250004978393	0	36	-1.0	-49.12	295.09	-1.47	-50.59
CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004978393	1	37	0.0	-38.46	298.21	-1.15	-39.61
CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC(F)=C1	REAL250004978394	0	33	0.0	-43.87	287.94	0.34	-43.53
CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2CCC2)[NH2+]C1	REAL250004978395	0	40	0.0	-54.30	310.84	2.26	-52.04
C=CCOCC1(C(=O)[N-]S(=O)(=O)CC)CCC[NH2+]C1	REAL250004978396	0	41	0.0	-46.39	327.93	0.91	-45.48
CCS(=O)(=O)[N-]C(=O)C(N)C1=C(C)N(C)N=C1	REAL250004978397	0	32	-1.0	-49.59	281.79	-2.69	-52.28
CCN1N=CC(N)=C1C=CC(=O)[N-]S(=O)(=O)CC	REAL250004978398	0	33	-1.0	-49.28	297.48	-0.97	-50.25
CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004978399	0	34	0.0	-58.13	273.54	-1.03	-59.16
CCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004978400	0	37	0.0	-38.12	297.55	1.22	-36.90
CCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC(F)=C1	REAL250004978401	0	32	-1.0	-47.52	288.55	-0.07	-47.59
CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004978402	0	39	0.0	-40.07	298.73	0.53	-39.54
CCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C2=CC=CC=C21	REAL250004978403	0	37	0.0	-78.59	297.70	1.60	-76.99
CCS(=O)(=O)[N-]C(=O)C1CCC(C2CCC2)[NH2+]C1	REAL250004978404	0	40	0.0	-45.52	310.28	1.88	-43.64
CCS(=O)(=O)[N-]C(=O)C1=CC([C@H](C)[NH3+])=CC=C1OC	REAL250004978405	0	37	0.0	-89.03	311.78	0.62	-88.41
CCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CC[NH2+]CC1	REAL250004978406	0	42	0.0	-57.84	306.88	2.24	-55.60
CCS(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004978407	0	29	-1.0	-46.75	264.42	-1.74	-48.49
CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004978407	1	30	0.0	-50.69	261.26	-1.27	-51.96
C=CCOCC1(C(=O)[N-]S(=O)(=O)CC)CC[NH2+]C1	REAL250004978408	0	38	0.0	-55.18	314.96	-0.01	-55.19
C=CCOCC1(C(=O)[N-]S(=O)(=O)CC)CC[NH2+]CC1	REAL250004978409	0	41	0.0	-55.94	327.99	0.68	-55.26
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCOCC2	REAL250004978410	0	41	0.0	-67.09	302.80	-0.78	-67.87
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004978411	0	37	0.0	-60.40	292.37	0.73	-59.67
CCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCCCC2	REAL250004978412	0	40	0.0	-41.76	307.15	1.36	-40.40
CCS(=O)(=O)[N-]C(=O)C(N)C1=CN(C)N=C1C	REAL250004978413	0	32	-1.0	-50.94	283.25	-2.34	-53.28
CCS(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004978414	0	33	-1.0	-48.11	273.56	-2.86	-50.97
CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004978414	1	34	0.0	-46.26	278.30	-2.60	-48.86
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](N)(C(=O)OC)C1	REAL250004978415	0	32	-1.0	-49.50	283.00	-2.11	-51.61
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004978415	1	33	0.0	-62.46	285.94	-1.86	-64.32
CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004978416	0	31	0.0	-38.99	263.89	-1.27	-40.26
CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=C(Cl)S1	REAL250004978417	0	27	0.0	-67.92	272.19	-1.00	-68.92
CCS(=O)(=O)[N-]C(=O)C1CCC2(CC[NH2+]C2)CC1	REAL250004978418	0	40	0.0	-75.88	307.20	1.22	-74.66
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC)C[NH2+]C1	REAL250004978419	0	31	0.0	-58.89	263.50	-0.87	-59.76
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004978420	0	34	0.0	-84.97	286.93	1.54	-83.43
CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(Cl)C=C1	REAL250004978421	0	29	-1.0	-43.82	277.42	-0.39	-44.21
C=CC1(CC(=O)[N-]S(=O)(=O)CC)CC[NH2+]CC1	REAL250004978422	0	37	0.0	-65.81	283.54	0.38	-65.43
CCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004978423	0	37	0.0	-41.06	291.76	0.81	-40.25
CCS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004978424	0	29	0.0	-45.47	269.27	-0.29	-45.76
CCS(=O)(=O)[N-]C(=O)CNCCC(F)(F)F	REAL250004978424	1	28	-1.0	-44.84	266.27	-1.65	-46.49
CCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004978425	0	37	0.0	-42.47	290.81	0.81	-41.66
CCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004978426	0	37	0.0	-38.89	293.54	1.11	-37.78
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004978427	0	37	0.0	-63.60	303.70	1.26	-62.34
CCS(=O)(=O)[N-]C(=O)C1CCC(F)C(OC)N1	REAL250004978428	0	33	-1.0	-46.02	283.15	-3.19	-49.21
CCS(=O)(=O)[N-]C(=O)C(N)C1CC2CCC1C2	REAL250004978429	0	36	-1.0	-45.90	285.99	0.01	-45.89
CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004978429	1	37	0.0	-45.89	287.45	0.20	-45.69
CCS(=O)(=O)[N-]C(=O)C(N)(COC)C1=CC=CC=C1	REAL250004978430	0	36	-1.0	-50.71	305.67	-0.82	-51.53
C=CCC1(C(=O)[N-]S(=O)(=O)CC)CCC[NH2+]CC1	REAL250004978431	0	40	0.0	-46.98	294.81	1.75	-45.23
CCS(=O)(=O)[N-]C(=O)C(N)C1=CC(C)=CC(C)=C1	REAL250004978432	0	35	-1.0	-50.51	303.51	0.42	-50.09
CCS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=NN2C	REAL250004978433	0	33	-1.0	-55.57	286.81	-2.06	-57.63
CCS(=O)(=O)[N-]C(=O)C(N)C1CC1C1=CC=CC=C1	REAL250004978434	0	36	-1.0	-46.81	311.15	1.03	-45.78
CCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004978435	0	37	0.0	-54.18	285.08	0.63	-53.55
CCS(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004978436	0	29	-1.0	-53.21	259.94	-1.68	-54.89
CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004978436	1	30	0.0	-49.37	262.95	-1.46	-50.83
CCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(OC)N=C2N1	REAL250004978437	0	33	-1.0	-50.17	293.74	-1.72	-51.89
CCS(=O)(=O)[N-]C(=O)C1=NN(C2CC[NH2+]CC2)C=C1	REAL250004978438	0	37	0.0	-92.40	309.56	-0.04	-92.44
CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004978439	0	35	0.0	-47.27	298.83	-1.17	-48.44
CCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004978440	0	35	0.0	-70.71	292.22	1.06	-69.65
CCS(=O)(=O)[N-]C(=O)C12CC[NH2+]C1CCCCC2	REAL250004978441	0	40	0.0	-49.77	298.23	0.69	-49.08
CCS(=O)(=O)[N-]C(=O)[C@H](N)COCC1=CC=CC=C1	REAL250004978442	0	36	-1.0	-45.27	319.38	-0.87	-46.14
CCS(=O)(=O)[N-]C(=O)[C@@H](N)COCC1=CC=CC=C1	REAL250004978443	0	36	-1.0	-47.09	318.87	-0.81	-47.90
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004978444	0	34	0.0	-77.13	287.10	0.29	-76.84
CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004978445	0	39	0.0	-52.05	294.64	0.69	-51.36
CCS(=O)(=O)[N-]C(=O)C(N)C1=C(C)C=C(C)C=C1C	REAL250004978446	0	38	-1.0	-45.64	302.34	1.92	-43.72
CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004978447	0	33	0.0	-52.17	292.40	-1.30	-53.47
CCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CS1	REAL250004978448	0	29	-1.0	-44.36	275.04	-1.03	-45.39
CCS(=O)(=O)[N-]C(=O)CCCCCCCCC[NH3+]	REAL250004978449	0	44	0.0	-77.88	358.26	1.89	-75.99
CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(F)C(Cl)=C1	REAL250004978450	0	29	-1.0	-43.95	283.28	-0.35	-44.30
C#CCC1(C(=O)[N-]S(=O)(=O)CC)CC[NH2+]CC1	REAL250004978451	0	35	0.0	-55.22	284.26	1.10	-54.12
CCS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)CN1	REAL250004978452	0	29	-1.0	-51.61	265.48	-5.90	-57.51
CCS(=O)(=O)[N-]C(=O)C1NCCC2=NN(C)C=C21	REAL250004978453	0	33	-1.0	-50.04	286.08	-2.10	-52.14
CCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCOCC2	REAL250004978454	0	38	0.0	-43.20	298.87	-1.02	-44.22
CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2(C)C	REAL250004978455	0	38	0.0	-75.46	305.32	-1.99	-77.45
CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)ON	REAL250004978456	0	33	-1.0	-50.26	293.63	1.15	-49.11
CCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCOC2=C1	REAL250004978457	0	31	-1.0	-57.68	274.69	-0.46	-58.14
CCS(=O)(=O)[N-]C(=O)C1(N)CCC(C(F)F)CC1	REAL250004978458	0	35	-1.0	-48.63	289.01	-0.79	-49.42
CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C(F)F)CC1	REAL250004978458	1	36	0.0	-56.95	292.15	-0.50	-57.45
CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC21CCC1	REAL250004978459	0	39	0.0	-77.76	315.19	-1.23	-78.99
CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004978460	0	35	0.0	-74.56	291.28	-2.44	-77.00
CCS(=O)(=O)[N-]C(=O)C1=C(N)C=C(Cl)S1	REAL250004978461	0	23	-1.0	-47.04	244.21	-0.96	-48.00
CCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C2N1	REAL250004978462	0	36	-1.0	-48.66	303.75	2.20	-46.46
CCS(=O)(=O)[N-]C(=O)CC1CC2(C[NH2+]1)CCOCC2	REAL250004978463	0	41	0.0	-41.29	317.93	-0.26	-41.55
CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004978464	0	37	0.0	-58.46	298.36	1.15	-57.31
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2N1	REAL250004978465	0	30	-1.0	-52.07	274.44	-0.94	-53.01
CCS(=O)(=O)[N-]C(=O)C(N)C1CCC2=CC=CC=C21	REAL250004978466	0	36	-1.0	-51.89	298.25	1.36	-50.53
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C[NH3+])=C1	REAL250004978467	0	37	0.0	-77.18	317.07	1.44	-75.74
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C[NH3+])C=C1	REAL250004978468	0	37	0.0	-85.29	317.07	1.45	-83.84
CCS(=O)(=O)[N-]C(=O)C(N)C(C)C1=CC=CC=C1	REAL250004978469	0	35	-1.0	-47.90	296.67	0.55	-47.35
C=CCOCC1(C(=O)[N-]S(=O)(=O)CC)C[NH2+]CCO1	REAL250004978470	0	39	0.0	-49.30	322.45	-1.28	-50.58
C=CCOCC1(C(=O)[N-]S(=O)(=O)CC)CNCCO1	REAL250004978470	1	38	-1.0	-53.72	321.35	-2.58	-56.30
CCC(C1=CC=CC=C1)C(N)C(=O)[N-]S(=O)(=O)CC	REAL250004978471	0	38	-1.0	-45.65	318.65	1.13	-44.52
CCS(=O)(=O)[N-]C(=O)[C@]12CC[C@@]1(C(=O)OC)C[NH2+]C2	REAL250004978472	0	37	0.0	-79.87	308.70	-0.15	-80.02
CCOC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)CC)C=C1	REAL250004978473	0	36	-1.0	-46.67	312.03	-0.70	-47.37
CCS(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004978474	0	33	-1.0	-52.20	274.36	-2.68	-54.88
CCS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC(F)(F)F	REAL250004978475	0	29	-1.0	-41.88	289.11	-1.30	-43.18
CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC(F)(F)F	REAL250004978475	1	30	0.0	-47.42	290.25	-0.99	-48.41
CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004978476	0	36	0.0	-60.76	301.15	0.72	-60.04
CCS(=O)(=O)[N-]C(=O)C1CNCCS(=O)(=O)C1	REAL250004978477	0	32	-1.0	-51.93	272.02	-5.19	-57.12
CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004978478	0	33	0.0	-76.83	289.16	0.08	-76.75
CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004978479	0	37	0.0	-37.66	304.97	2.29	-35.37
CCS(=O)(=O)[N-]C(=O)C(N)CC1=CN(C)N=C1	REAL250004978480	0	32	-1.0	-50.22	285.43	-2.41	-52.63
CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004978481	0	37	0.0	-71.54	295.80	-0.23	-71.77
CCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]CC1	REAL250004978482	0	40	0.0	-52.85	298.60	-0.48	-53.33
CCS(=O)(=O)[N-]C(=O)C(N)(CC(C)C)C(F)(F)F	REAL250004978483	0	34	-1.0	-42.93	290.00	-0.37	-43.30
CCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCC1	REAL250004978484	0	40	0.0	-54.63	305.25	1.91	-52.72
CCS(=O)(=O)[N-]C(=O)C(C)(C)CC1=CC=C(C[NH3+])C=C1	REAL250004978485	0	42	0.0	-84.11	342.16	1.69	-82.42
CCS(=O)(=O)[N-]C(=O)C(N)C(C1=CC=CC=C1)C(C)C	REAL250004978486	0	41	-1.0	-46.38	331.21	1.62	-44.76
CCS(=O)(=O)[N-]C(=O)C1(N)CC2(C1)CCOCC2	REAL250004978487	0	37	-1.0	-48.49	295.74	-2.44	-50.93
CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(C1)CCOCC2	REAL250004978487	1	38	0.0	-53.26	298.96	-2.20	-55.46
CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(C(C)(C)C)C=C1	REAL250004978488	0	41	-1.0	-47.26	336.87	1.42	-45.84
CCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004978489	0	38	0.0	-71.06	304.89	1.50	-69.56
CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004978490	0	30	0.0	-69.59	262.99	-1.05	-70.64
CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004978490	1	29	-1.0	-53.32	259.90	-2.43	-55.75
CCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004978491	0	36	0.0	-57.31	286.92	0.13	-57.18
CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004978492	0	37	0.0	-40.18	293.88	1.07	-39.11
CCS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004978493	0	34	0.0	-59.18	278.37	0.08	-59.10
CCS(=O)(=O)[N-]C(=O)C(N)C1CC2(CCC2)C1	REAL250004978494	0	36	-1.0	-45.57	299.82	0.02	-45.55
CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004978494	1	37	0.0	-45.60	302.32	0.42	-45.18
CCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004978495	0	37	0.0	-46.26	280.00	-0.37	-46.63
CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=C(C[NH3+])C=C2C=C1	REAL250004978496	0	36	0.0	-94.01	312.81	1.74	-92.27
CCS(=O)(=O)[N-]C(=O)C1CCNC2C1C2(F)F	REAL250004978497	0	30	-1.0	-51.06	262.54	-1.25	-52.31
CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004978498	0	37	0.0	-56.48	299.12	0.00	-56.48
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H](CC2=CC=CC=C2)C[NH2+]1	REAL250004978499	0	40	0.0	-40.39	329.05	2.79	-37.60
CCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004978500	0	33	0.0	-47.96	267.36	-0.37	-48.33
CCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004978501	0	37	0.0	-82.63	289.42	-0.45	-83.08
CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004978502	0	35	0.0	-70.06	277.02	0.87	-69.19
CCS(=O)(=O)[N-]C(=O)C1CCC2(CCOCC2)C[NH2+]1	REAL250004978503	0	41	0.0	-41.33	309.71	-0.32	-41.65
CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCOCC2	REAL250004978504	0	38	0.0	-58.61	299.84	-1.57	-60.18
CCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(CC1)OC2	REAL250004978505	0	38	0.0	-80.57	298.26	-1.77	-82.34
CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004978506	0	33	-1.0	-47.59	284.09	1.36	-46.23
CCS(=O)(=O)[N-]C(=O)C(N)CCOC(C)C	REAL250004978507	0	35	-1.0	-45.55	300.45	-2.34	-47.89
CCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004978507	1	36	0.0	-46.58	301.58	-2.03	-48.61
CCS(=O)(=O)[N-]C(=O)C(N)CC1CCOCC1	REAL250004978508	0	36	-1.0	-45.18	296.11	-2.33	-47.51
CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004978508	1	37	0.0	-46.66	296.27	-1.82	-48.48
CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004978509	0	30	0.0	-56.98	263.31	-5.73	-62.71
CCS(=O)(=O)[N-]C(=O)CC1(N)CS(=O)(=O)C1	REAL250004978509	1	29	-1.0	-48.51	264.98	-5.99	-54.50
CCS(=O)(=O)[N-]C(=O)CC1COC2(C1)CC[NH2+]CC2	REAL250004978510	0	41	0.0	-70.00	322.10	0.10	-69.90
CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2CCCCC12	REAL250004978511	0	40	0.0	-51.39	308.62	1.24	-50.15
CCS(=O)(=O)[N-]C(=O)C1=CN(C[C@@H]2CCC[NH2+]2)N=N1	REAL250004978512	0	36	0.0	-66.58	308.29	-1.01	-67.59
CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=C1OC	REAL250004978513	0	34	0.0	-87.03	294.10	-0.11	-87.14
CCS(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004978514	0	29	-1.0	-45.94	257.77	-1.99	-47.93
CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004978515	0	30	0.0	-42.79	260.76	-0.49	-43.28
CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004978515	1	29	-1.0	-45.70	258.17	-1.74	-47.44
CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004978516	0	37	0.0	-53.24	284.24	-0.44	-53.68
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)CCCC2[NH3+]	REAL250004978517	0	37	0.0	-88.64	304.03	1.27	-87.37
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004978518	0	34	0.0	-77.21	280.75	-2.84	-80.05
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004978519	0	37	0.0	-59.96	287.29	0.43	-59.53
CCS(=O)(=O)[N-]C(=O)C12C[NH2+]CC1CCCCC2	REAL250004978520	0	40	0.0	-52.78	297.48	0.76	-52.02
CCS(=O)(=O)[N-]C(=O)C1CCCC1C1CC[NH2+]CC1	REAL250004978521	0	43	0.0	-49.24	315.48	2.28	-46.96
CCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1C[NH2+]CC2	REAL250004978522	0	34	0.0	-70.74	288.92	-0.93	-71.67
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004978523	0	34	0.0	-78.35	298.08	-0.13	-78.48
CCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004978524	0	33	0.0	-62.15	270.64	-0.08	-62.23
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH3+])C=CC=C2C=C1	REAL250004978525	0	36	0.0	-67.17	307.65	1.62	-65.55
CCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=C(Cl)N=C1	REAL250004978526	0	31	-1.0	-43.79	296.18	-1.49	-45.28
CCS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004978527	0	34	0.0	-70.97	286.74	-2.37	-73.34
CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)S1	REAL250004978528	0	34	0.0	-74.53	295.88	1.26	-73.27
CCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C(F)(F)CC1	REAL250004978529	0	36	0.0	-73.83	286.11	-0.55	-74.38
CCS(=O)(=O)[N-]C(=O)C1CCC(N)C(F)(F)CC1	REAL250004978529	1	35	-1.0	-46.90	282.55	-0.88	-47.78
CCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H](C(C)(C)C)C1	REAL250004978530	0	42	0.0	-61.87	317.58	1.13	-60.74
CCS(=O)(=O)[N-]C(=O)C1CCNC2=CC=CC=C21	REAL250004978531	0	33	-1.0	-50.98	277.64	1.74	-49.24
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1Cl	REAL250004978532	0	33	0.0	-55.22	296.48	0.32	-54.90
CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCCC([NH3+])CC2=C1	REAL250004978533	0	40	0.0	-79.50	322.28	1.65	-77.85
CCS(=O)(=O)[N-]C(=O)C1=NC=C(N)C=C1Cl	REAL250004978534	0	25	-1.0	-56.08	249.36	-2.09	-58.17
CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=C(F)C=C1F	REAL250004978535	0	33	0.0	-46.36	292.94	0.43	-45.93
CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004978536	0	34	0.0	-54.74	281.22	1.44	-53.30
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC(C)=C1	REAL250004978537	0	36	0.0	-51.65	301.35	1.34	-50.31
CCS(=O)(=O)[N-]C(=O)C(N)CCOCC(F)(F)F	REAL250004978538	0	32	-1.0	-46.22	299.75	-2.63	-48.85
CCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC(F)(F)F	REAL250004978538	1	33	0.0	-51.97	300.88	-2.32	-54.29
CCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004978539	0	37	0.0	-57.79	275.52	0.01	-57.78
CCS(=O)(=O)[N-]C(=O)CCC1CNC(C(=O)OC)C1	REAL250004978540	0	38	-1.0	-53.17	325.47	-0.46	-53.63
CCS(=O)(=O)[N-]C(=O)CCC1C[NH2+]C(C(=O)OC)C1	REAL250004978540	1	39	0.0	-68.30	326.60	0.69	-67.61
CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1CC2	REAL250004978541	0	40	0.0	-54.98	293.36	0.96	-54.02
CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004978542	0	35	0.0	-37.11	284.26	-1.22	-38.33
CCS(=O)(=O)[N-]C(=O)C1=COC(C2CC[NH2+]CC2)=N1	REAL250004978543	0	36	0.0	-82.67	307.38	-2.52	-85.19
CCS(=O)(=O)[N-]C(=O)C1=CN([C@@H]2C[NH2+]C[C@H]2C)N=N1	REAL250004978544	0	36	0.0	-81.39	307.72	-1.62	-83.01
CCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@@H]2CC[C@@H](C2)C1	REAL250004978545	0	36	-1.0	-46.96	275.22	0.58	-46.38
CCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004978545	1	37	0.0	-45.71	279.80	0.12	-45.59
CCS(=O)(=O)[N-]C(=O)C12COC(C[NH3+])(C1)CCC2	REAL250004978546	0	38	0.0	-74.78	296.41	-1.88	-76.66
CCS(=O)(=O)[N-]C(=O)C1(N)CC2(CC(F)(F)C2)C1	REAL250004978547	0	33	-1.0	-45.66	291.62	-0.50	-46.16
CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CC(F)(F)C2)C1	REAL250004978547	1	34	0.0	-56.46	289.69	-0.33	-56.79
CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(N)C=C2)CC1	REAL250004978548	0	33	-1.0	-51.52	284.54	1.75	-49.77
CCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004978549	0	34	0.0	-70.42	275.45	-1.68	-72.10
CCS(=O)(=O)[N-]C(=O)C1CCC2(CC([NH3+])C2)CC1	REAL250004978550	0	40	0.0	-79.43	313.39	0.49	-78.94
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004978551	0	37	0.0	-73.93	293.58	0.90	-73.03
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004978552	0	34	0.0	-59.07	284.14	-1.01	-60.08
CCS(=O)(=O)[N-]C(=O)C(N)CC1=CSC=C1	REAL250004978553	0	29	-1.0	-47.13	272.31	-1.21	-48.34
CCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H]1CC2=CC=CC=C2O1	REAL250004978554	0	34	-1.0	-53.82	297.37	-0.93	-54.75
CCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC(C2)C1	REAL250004978555	0	36	-1.0	-47.04	275.05	0.58	-46.46
CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004978555	1	37	0.0	-51.52	268.49	-0.46	-51.98
CCS(=O)(=O)[N-]C(=O)C12CCC(CC1[NH3+])C2(C)C	REAL250004978556	0	40	0.0	-60.00	295.74	0.25	-59.75
CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1F	REAL250004978557	0	26	-1.0	-51.22	250.08	-0.49	-51.71
CCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004978558	0	33	0.0	-68.66	287.31	-1.51	-70.17
CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=C1CC[NH2+]C2	REAL250004978559	0	34	0.0	-62.98	286.73	1.51	-61.47
CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=C1CCNC2	REAL250004978559	1	33	-1.0	-46.18	283.52	0.11	-46.07
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH3+])C(C)=C1	REAL250004978560	0	36	0.0	-88.94	300.72	0.51	-88.43
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH2+]C)C(C)=C1	REAL250004978561	0	39	0.0	-81.98	322.46	2.38	-79.60
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004978562	0	34	0.0	-47.40	275.01	-1.89	-49.29
CCS(=O)(=O)[N-]C(=O)CCNOCC1=CC=CC=C1	REAL250004978563	0	36	-1.0	-49.16	321.58	1.22	-47.94
CCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004978564	0	34	0.0	-71.66	282.25	-2.69	-74.35
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004978565	0	36	0.0	-49.15	300.23	1.38	-47.77
CCS(=O)(=O)[N-]C(=O)C1COC2(C1)CC[NH2+]CC2	REAL250004978566	0	38	0.0	-67.33	301.99	-0.64	-67.97
CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CCC1(F)F	REAL250004978567	0	36	0.0	-59.01	284.29	0.42	-58.59
CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH2+]C)=C1	REAL250004978568	0	37	0.0	-72.78	319.82	1.75	-71.03
CCS(=O)(=O)[N-]C(=O)C1CC2=C(OC)C=CC(C)=C2N1	REAL250004978569	0	37	-1.0	-55.63	317.43	0.35	-55.28
CCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004978570	0	37	0.0	-62.87	288.40	0.67	-62.20
CCS(=O)(=O)[N-]C(=O)C(N)CCC(F)(F)F	REAL250004978571	0	28	-1.0	-43.55	264.28	-1.96	-45.51
CCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004978571	1	29	0.0	-49.99	265.41	-1.66	-51.65
CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(CN)=N1	REAL250004978572	0	28	-1.0	-55.11	266.60	-3.27	-58.38
CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004978572	1	29	0.0	-79.12	270.07	-2.87	-81.99
CCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=CC=C1	REAL250004978573	0	37	0.0	-55.51	306.85	1.89	-53.62
CCS(=O)(=O)[N-]C(=O)C(N)C1(C(F)(F)F)CCC1	REAL250004978574	0	32	-1.0	-46.46	276.60	-1.13	-47.59
CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)N1	REAL250004978575	0	29	-1.0	-49.84	268.25	-1.59	-51.43
CCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCOC2=C1	REAL250004978576	0	35	0.0	-83.77	295.08	0.32	-83.45
CCS(=O)(=O)[N-]C(=O)C1=C(N)SC2=CC=CN=C21	REAL250004978577	0	28	-1.0	-62.47	273.57	-1.29	-63.76
CCS(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004978578	0	30	-1.0	-40.35	252.74	-0.40	-40.75
CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004978578	1	31	0.0	-43.34	255.85	-0.12	-43.46
CCS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2N1	REAL250004978579	0	33	-1.0	-49.01	285.60	1.18	-47.83
CCS(=O)(=O)[N-]C(=O)[C@@]12CCCC[C@H]1[NH2+]CCC2	REAL250004978580	0	40	0.0	-45.05	297.20	1.39	-43.66
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=C(F)C=C1	REAL250004978581	0	36	0.0	-50.06	307.56	1.41	-48.65
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC[NH3+])S1	REAL250004978582	0	32	0.0	-82.60	291.99	-2.06	-84.66
CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2(C1)CCOCC2	REAL250004978583	0	41	0.0	-50.30	318.75	-0.04	-50.34
CCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004978584	0	37	0.0	-61.90	284.15	0.90	-61.00
CCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CCC[NH2+]C1	REAL250004978585	0	33	0.0	-43.13	276.99	0.24	-42.89
CCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004978586	0	29	0.0	-63.04	273.18	-2.71	-65.75
CCS(=O)(=O)[N-]C(=O)CC1=CSC(CN)=N1	REAL250004978586	1	28	-1.0	-52.08	269.73	-3.12	-55.20
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004978587	0	39	0.0	-54.63	305.03	1.06	-53.57
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004978588	0	38	0.0	-53.19	293.14	0.02	-53.17
CCS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004978589	0	37	0.0	-71.08	304.51	0.25	-70.83
CCS(=O)(=O)[N-]C(=O)CCC1CC2=CC=CC=C2C[NH2+]1	REAL250004978590	0	40	0.0	-59.67	326.94	3.00	-56.67
CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=C(C)C=C1	REAL250004978591	0	39	0.0	-71.15	324.42	1.33	-69.82
CCS(=O)(=O)[N-]C(=O)C(N)CC1=COC2=CC=CC=C12	REAL250004978592	0	35	-1.0	-49.88	308.50	0.19	-49.69
CCS(=O)(=O)[N-]C(=O)[C@H](N)CCS(C)(=O)=O	REAL250004978593	0	31	-1.0	-56.37	288.28	-5.57	-61.94
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC(F)(F)F	REAL250004978594	0	33	0.0	-58.46	286.64	-0.01	-58.47
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004978595	0	37	0.0	-72.63	293.27	0.93	-71.70
CCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004978596	0	37	0.0	-72.44	300.75	1.32	-71.12
CCS(=O)(=O)[N-]C(=O)CC12CCCCC1[NH2+]CCC2	REAL250004978597	0	43	0.0	-65.45	308.85	1.80	-63.65
CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004978598	0	32	0.0	-41.78	276.44	-1.53	-43.31
CCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCC2=NN1C	REAL250004978599	0	34	0.0	-58.23	284.50	-0.40	-58.63
CCS(=O)(=O)[N-]C(=O)CC1CCNC2=CC=CC=C21	REAL250004978600	0	36	-1.0	-48.40	297.82	1.74	-46.66
CCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004978601	0	34	0.0	-59.03	274.96	-2.81	-61.84
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC([NH3+])CCO2	REAL250004978602	0	38	0.0	-84.02	305.47	-1.70	-85.72
CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C(C2CCCO2)C1	REAL250004978603	0	41	0.0	-67.27	322.93	0.25	-67.02
CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCC[NH2+]2)N=C1	REAL250004978604	0	35	0.0	-61.33	300.91	-0.34	-61.67
CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(CC[NH3+])=N1	REAL250004978605	0	32	0.0	-84.67	291.58	-2.12	-86.79
CC[NH2+]CC1CCC(C(=O)[N-]S(=O)(=O)CC)CC1	REAL250004978606	0	42	0.0	-73.81	331.15	2.33	-71.48
CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2(CCC2)CO1	REAL250004978607	0	38	0.0	-64.58	306.24	0.22	-64.36
CCS(=O)(=O)[N-]C(=O)CC1(CC[NH3+])COCCO1	REAL250004978608	0	38	0.0	-77.64	300.91	-2.51	-80.15
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)[NH3+])S1	REAL250004978609	0	32	0.0	-75.41	290.12	-2.15	-77.56
CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)N)S1	REAL250004978609	1	31	-1.0	-47.87	286.84	-2.48	-50.35
CCS(=O)(=O)[N-]C(=O)CC1CCC2C[NH2+]CCC2C1	REAL250004978610	0	43	0.0	-74.08	328.28	2.20	-71.88
CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+][C@@H]2COC[C@H]2O1	REAL250004978611	0	36	0.0	-70.57	289.29	-2.49	-73.06
CCS(=O)(=O)[N-]C(=O)C[C@@H]1CN[C@@H]2COC[C@H]2O1	REAL250004978611	1	35	-1.0	-51.29	288.22	-3.68	-54.97
CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004978612	0	39	0.0	-62.87	293.60	0.69	-62.18
CCS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004978613	0	34	0.0	-92.33	284.83	0.61	-91.72
CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004978614	0	33	-1.0	-47.50	285.78	1.38	-46.12
CCS(=O)(=O)[N-]C(=O)CN1C=CC2=C(N)C=CC=C21	REAL250004978615	0	33	-1.0	-52.61	296.34	1.41	-51.20
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C(OC)=C1	REAL250004978616	0	34	0.0	-80.68	294.83	-1.16	-81.84
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004978617	0	34	0.0	-64.29	275.93	-0.81	-65.10
CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004978618	0	33	0.0	-61.30	272.25	-0.05	-61.35
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004978619	0	34	0.0	-52.11	283.51	-0.24	-52.35
CCS(=O)(=O)[N-]C(=O)C1CNCC2=NC=CN2C1	REAL250004978619	1	33	-1.0	-45.05	280.77	-1.40	-46.45
CCS(=O)(=O)[N-]C(=O)C(N)CC1=C2C=CC=CC2=NN1	REAL250004978620	0	35	-1.0	-44.94	309.58	-1.46	-46.40
CCS(=O)(=O)[N-]C(=O)C(N)CC1=NNC2=CC=CC=C21	REAL250004978620	1	35	-1.0	-48.23	312.15	-1.57	-49.80
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(C1)CCOCC2	REAL250004978621	0	38	0.0	-55.79	296.49	-0.81	-56.60
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004978622	0	34	0.0	-59.53	277.36	-0.90	-60.43
CCS(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004978622	1	33	-1.0	-51.39	274.64	-2.12	-53.51
CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL250004978623	0	33	-2.0	-118.12	290.92	2.83	-115.29
CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CC([NH3+])C1)C2	REAL250004978624	0	41	0.0	-81.89	331.83	1.32	-80.57
CCS(=O)(=O)[N-]C(=O)[C@@]1(C[NH3+])C[C@@H]1C(F)(F)F	REAL250004978625	0	30	0.0	-53.78	272.05	-1.49	-55.27
CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004978626	0	33	0.0	-52.96	276.75	-0.41	-53.37
CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=C(OC)N=C1	REAL250004978627	0	36	0.0	-43.46	308.64	-3.05	-46.51
CCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC(C#N)=C1	REAL250004978628	0	33	-1.0	-49.24	302.95	0.25	-48.99
CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004978629	0	35	0.0	-59.61	286.39	-0.36	-59.97
CCS(=O)(=O)[N-]C(=O)C1CNC2(CCC2)CO1	REAL250004978629	1	34	-1.0	-51.37	282.49	-1.54	-52.91
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004978630	0	30	0.0	-37.10	263.76	-0.44	-37.54
CCS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004978631	0	33	0.0	-41.15	277.87	-2.69	-43.84
CCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H]1C1=CC=CC=C1	REAL250004978632	0	33	-1.0	-47.53	285.32	0.30	-47.23
CCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC2=C1C[NH2+]CC2	REAL250004978633	0	34	0.0	-80.47	285.78	-1.05	-81.52
CCS(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004978634	0	33	-1.0	-46.44	272.05	-2.96	-49.40
CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004978634	1	34	0.0	-46.17	274.81	-2.41	-48.58
CCS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004978635	0	38	0.0	-80.87	303.02	-2.97	-83.84
CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](S(C)(=O)=O)C[NH2+]1	REAL250004978636	0	33	0.0	-55.18	291.36	-4.02	-59.20
CCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004978637	0	35	0.0	-77.48	287.85	-2.50	-79.98
CCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004978638	0	34	0.0	-42.91	282.00	-1.62	-44.53
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC)C1	REAL250004978639	0	34	0.0	-41.06	285.46	-1.47	-42.53
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C2=NC=CC=C12	REAL250004978640	0	31	-1.0	-44.28	282.97	-1.59	-45.87
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C2=NC=CC=C12	REAL250004978640	1	32	0.0	-47.98	286.28	-1.27	-49.25
NOCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C2=NC=CC=C12	REAL250004978641	0	29	-1.0	-48.96	275.50	-0.84	-49.80
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C2=NC=CC=C12	REAL250004978642	0	32	0.0	-44.72	286.90	0.09	-44.63
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C2=NC=CC=C12	REAL250004978643	0	31	-1.0	-47.40	282.98	-1.59	-48.99
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C2=NC=CC=C12	REAL250004978643	1	32	0.0	-47.47	286.28	-1.28	-48.75
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C2=NC=CC=C12	REAL250004978644	0	31	-1.0	-47.27	282.97	-1.60	-48.87
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C2=NC=CC=C12	REAL250004978644	1	32	0.0	-47.97	286.28	-1.27	-49.24
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978645	0	44	0.0	-46.39	334.93	1.31	-45.08
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978646	0	37	-1.0	-48.74	298.56	-0.36	-49.10
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978646	1	38	0.0	-43.68	301.94	-0.02	-43.70
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978647	0	37	-1.0	-45.48	300.58	-0.32	-45.80
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978647	1	38	0.0	-45.29	300.70	0.23	-45.06
CC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004978648	0	43	0.0	-40.95	327.26	-0.36	-41.31
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978649	0	38	0.0	-41.34	302.10	0.32	-41.02
CC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004978650	0	45	0.0	-41.45	338.88	1.93	-39.52
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978651	0	38	0.0	-41.37	302.10	0.32	-41.05
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004978652	0	40	0.0	-73.46	308.08	1.01	-72.45
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004978653	0	39	0.0	-37.46	304.02	1.69	-35.77
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004978654	0	37	0.0	-72.41	298.43	0.42	-71.99
CC(C)CS(=O)(=O)[N-]C(=O)C1(N)CC2CCC1CC2	REAL250004978655	0	42	-1.0	-52.63	316.43	0.95	-51.68
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004978655	1	43	0.0	-50.54	319.10	1.29	-49.25
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)C)CCCC1	REAL250004978656	0	39	0.0	-48.35	301.02	1.54	-46.81
CC(C)CS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1F	REAL250004978657	0	35	-1.0	-51.90	302.14	0.80	-51.10
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004978658	0	37	0.0	-48.18	292.20	1.20	-46.98
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004978659	0	32	-1.0	-52.85	279.55	-0.31	-53.16
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCC[NH2+]C1	REAL250004978660	0	43	0.0	-46.38	330.41	0.90	-45.48
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004978661	0	37	0.0	-46.89	292.67	1.00	-45.89
CC(C)CS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004978662	0	40	0.0	-65.92	309.61	1.94	-63.98
CC(C)CS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004978663	0	43	0.0	-76.66	335.97	1.68	-74.98
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CS1	REAL250004978664	0	34	-1.0	-48.71	305.31	-1.43	-50.14
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978665	0	41	0.0	-41.41	323.59	1.10	-40.31
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978666	0	41	0.0	-47.04	336.06	0.36	-46.68
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004978667	0	33	0.0	-82.29	295.62	0.10	-82.19
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978668	0	41	0.0	-41.40	323.60	1.10	-40.30
CC(C)CS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004978669	0	40	0.0	-62.93	321.39	1.54	-61.39
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004978670	0	39	0.0	-59.54	310.42	1.71	-57.83
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004978671	0	45	0.0	-69.34	338.68	2.50	-66.84
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004978672	0	45	0.0	-71.64	338.85	2.54	-69.10
CC(C)CS(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004978673	0	35	0.0	-81.46	309.88	-1.44	-82.90
CC(C)CS(=O)(=O)[N-]C(=O)C1=CSC(C(C)N)=N1	REAL250004978673	1	34	-1.0	-53.96	306.60	-1.78	-55.74
CC(C)CS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004978674	0	37	0.0	-39.39	303.65	1.45	-37.94
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004978675	0	43	0.0	-62.77	321.56	2.20	-60.57
CC(C)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004978676	0	37	0.0	-73.17	292.30	1.56	-71.61
CC(C)CS(=O)(=O)[N-]C(=O)C(N)C1CCCCCC1	REAL250004978677	0	44	-1.0	-50.33	329.49	1.26	-49.07
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004978677	1	45	0.0	-44.65	331.40	2.02	-42.63
CC(C)CS(=O)(=O)[N-]C(=O)CC1CNC2=CC=CC=C21	REAL250004978678	0	39	-1.0	-47.50	322.87	2.59	-44.91
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978679	0	41	0.0	-49.96	310.35	0.11	-49.85
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004978680	0	42	0.0	-42.81	309.13	0.65	-42.16
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004978681	0	39	0.0	-83.07	320.22	1.14	-81.93
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCNCC2=N1	REAL250004978681	1	38	-1.0	-55.58	317.06	-0.26	-55.84
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004978682	0	39	0.0	-59.73	304.29	0.85	-58.88
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978683	0	38	-1.0	-46.79	330.20	0.02	-46.77
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978683	1	39	0.0	-37.72	330.91	0.36	-37.36
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004978684	0	38	-1.0	-48.13	318.66	2.33	-45.80
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004978685	0	40	0.0	-91.47	327.40	2.16	-89.31
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CC[NH2+]CC1	REAL250004978686	0	43	0.0	-55.77	330.44	0.65	-55.12
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CC[NH2+]C1	REAL250004978687	0	40	0.0	-52.12	318.52	-0.01	-52.13
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004978688	0	38	-1.0	-53.88	323.79	0.44	-53.44
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004978688	1	39	0.0	-55.74	326.88	0.77	-54.97
CC(C)CS(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004978689	0	36	-1.0	-45.45	300.33	-2.43	-47.88
CC(C)CS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004978690	0	41	0.0	-45.64	310.59	0.97	-44.67
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004978691	0	44	0.0	-40.86	320.48	1.00	-39.86
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004978692	0	35	-1.0	-50.13	302.27	-0.34	-50.47
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004978692	1	36	0.0	-50.54	305.34	0.00	-50.54
CC(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004978693	0	39	0.0	-67.57	302.99	0.32	-67.25
CC(C)CS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004978694	0	40	0.0	-50.66	313.01	1.97	-48.69
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCC[NH2+]1	REAL250004978695	0	39	0.0	-45.71	301.68	2.02	-43.69
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978696	0	42	0.0	-47.16	338.61	3.52	-43.64
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004978697	0	33	0.0	-77.47	287.25	-0.89	-78.36
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004978697	1	32	-1.0	-54.01	283.78	-1.30	-55.31
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004978698	0	32	-1.0	-48.43	274.42	-0.82	-49.25
CC(C)CS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004978699	0	39	0.0	-75.56	332.70	0.88	-74.68
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978700	0	36	0.0	-56.69	291.28	-1.36	-58.05
CC(C)CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004978701	0	37	0.0	-83.66	303.41	0.49	-83.17
CC(C)CS(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004978702	0	39	-1.0	-50.71	310.52	0.74	-49.97
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004978702	1	40	0.0	-48.82	315.38	1.16	-47.66
CC(C)CS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004978703	0	38	0.0	-82.36	314.86	2.13	-80.23
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978704	0	44	0.0	-48.20	326.53	1.09	-47.11
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978705	0	39	0.0	-56.32	307.30	1.39	-54.93
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004978706	0	43	0.0	-72.83	338.03	2.87	-69.96
CC(C)CS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004978707	0	36	0.0	-62.98	291.21	0.72	-62.26
CC(C)CS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004978708	0	37	0.0	-50.75	294.93	-2.08	-52.83
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004978709	0	38	-1.0	-44.88	316.98	-1.64	-46.52
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004978710	0	39	0.0	-67.81	306.69	0.36	-67.45
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004978711	0	39	0.0	-45.77	295.81	0.35	-45.42
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004978712	0	39	0.0	-57.02	300.17	0.15	-56.87
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004978713	0	42	0.0	-45.92	313.04	0.84	-45.08
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004978714	0	39	0.0	-68.79	307.55	0.43	-68.36
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004978715	0	39	0.0	-63.26	307.08	1.42	-61.84
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004978716	0	35	-1.0	-51.12	296.48	1.32	-49.80
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004978717	0	38	0.0	-36.02	295.26	1.77	-34.25
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004978718	0	40	0.0	-36.99	319.17	2.29	-34.70
CC(C)CS(=O)(=O)[N-]C(=O)C(C)N1CCNCC1=O	REAL250004978719	0	39	-1.0	-59.22	314.48	-0.64	-59.86
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)N1C=C(N)C=N1	REAL250004978720	0	38	-1.0	-49.25	318.93	-0.19	-49.44
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)N1C=CC(N)=N1	REAL250004978721	0	38	-1.0	-48.38	318.70	0.80	-47.58
CC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004978722	0	41	0.0	-46.45	309.54	0.13	-46.32
CC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004978723	0	40	0.0	-42.16	310.56	1.55	-40.61
CC(C)CS(=O)(=O)[N-]C(=O)C1CNCCS1(=O)=O	REAL250004978724	0	35	-1.0	-62.20	301.15	-3.74	-65.94
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004978725	0	40	0.0	-47.59	319.26	-0.21	-47.80
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004978726	0	37	0.0	-64.13	293.95	-0.68	-64.81
CC1=CC=CC2=C1CC(C(=O)[N-]S(=O)(=O)CC(C)C)N2	REAL250004978727	0	39	-1.0	-50.52	324.47	2.77	-47.75
CC(C)CS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004978728	0	40	0.0	-71.77	320.91	2.07	-69.70
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004978729	0	38	0.0	-56.49	301.41	-0.76	-57.25
CC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004978730	0	40	0.0	-57.04	304.64	-0.55	-57.59
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004978731	0	34	0.0	-46.94	274.26	-0.93	-47.87
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978732	0	32	-1.0	-46.85	289.78	-0.54	-47.39
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)OC(C[NH3+])=C1	REAL250004978733	0	36	0.0	-80.52	304.83	-0.24	-80.76
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)OC(CN)=C1	REAL250004978733	1	35	-1.0	-52.52	301.37	-0.65	-53.17
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C)C[NH2+]CCO1	REAL250004978734	0	41	0.0	-48.65	324.71	-1.45	-50.10
COCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CNCCO1	REAL250004978734	1	40	-1.0	-49.26	321.63	-2.80	-52.06
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004978735	0	36	0.0	-45.85	299.09	-0.81	-46.66
CC(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004978736	0	39	0.0	-52.78	320.09	2.21	-50.57
CC(C)CS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004978737	0	40	0.0	-58.75	318.10	1.97	-56.78
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004978738	0	43	0.0	-41.80	313.00	0.35	-41.45
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004978739	0	31	-1.0	-55.14	274.38	-4.85	-59.99
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004978739	1	32	0.0	-55.85	277.85	-4.45	-60.30
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004978740	0	33	0.0	-58.29	282.87	-0.58	-58.87
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004978741	0	40	0.0	-57.24	307.79	1.66	-55.58
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978742	0	40	0.0	-61.37	323.51	1.96	-59.41
CC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004978743	0	42	0.0	-68.04	313.76	0.88	-67.16
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=C(N)C=NN1C	REAL250004978744	0	38	-1.0	-47.38	322.56	-0.16	-47.54
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004978745	0	39	0.0	-53.23	307.57	1.26	-51.97
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004978746	0	39	0.0	-89.58	329.29	-0.36	-89.94
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004978747	0	41	0.0	-88.30	332.81	1.75	-86.55
CC(C)CS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004978748	0	37	0.0	-34.94	283.17	1.95	-32.99
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004978749	0	37	0.0	-58.83	286.12	0.83	-58.00
CC(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004978750	0	37	0.0	-47.49	292.94	1.52	-45.97
CC(C)CS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004978751	0	35	0.0	-86.16	311.77	-1.36	-87.52
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004978752	0	32	-1.0	-54.67	278.28	0.85	-53.82
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004978753	0	32	-1.0	-55.29	278.16	0.86	-54.43
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004978754	0	36	0.0	-86.97	304.00	1.02	-85.95
CC(C)CS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004978755	0	38	-1.0	-46.05	321.66	1.41	-44.64
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978756	0	37	-1.0	-45.49	300.57	-0.32	-45.81
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978756	1	38	0.0	-43.64	301.66	-0.03	-43.67
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004978757	0	32	-1.0	-48.15	277.66	-5.48	-53.63
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004978758	0	32	-1.0	-50.41	273.56	1.15	-49.26
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004978759	0	39	-1.0	-49.96	321.88	1.74	-48.22
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004978759	1	40	0.0	-39.36	324.15	3.09	-36.27
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978760	0	41	0.0	-43.38	315.19	1.82	-41.56
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004978761	0	35	-1.0	-47.84	297.89	0.62	-47.22
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004978762	0	42	0.0	-42.23	339.96	2.55	-39.68
CC(C)CS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004978763	0	41	0.0	-75.59	330.99	1.07	-74.52
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004978764	0	37	-1.0	-48.88	290.54	-0.19	-49.07
CC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004978765	0	39	0.0	-40.22	318.76	1.80	-38.42
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004978766	0	36	0.0	-76.77	304.01	1.01	-75.76
CC(C)CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004978767	0	38	0.0	-73.24	309.49	0.29	-72.95
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C)C=C1N	REAL250004978768	0	35	-1.0	-55.25	296.04	1.62	-53.63
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC=C1N	REAL250004978769	0	35	-1.0	-56.29	295.94	1.63	-54.66
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004978770	0	35	-1.0	-50.50	300.66	1.44	-49.06
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004978771	0	35	-1.0	-50.60	300.66	1.43	-49.17
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004978772	0	39	0.0	-63.30	303.74	1.42	-61.88
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004978773	0	36	-1.0	-55.87	303.16	2.18	-53.69
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978774	0	37	-1.0	-46.80	298.76	-0.21	-47.01
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978774	1	38	0.0	-47.73	299.95	0.08	-47.65
CC(C)CS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004978775	0	40	0.0	-63.99	314.27	1.99	-62.00
CC(C)CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004978776	0	33	0.0	-65.64	282.41	-4.21	-69.85
CC(C)CS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004978776	1	32	-1.0	-45.89	279.11	-4.62	-50.51
CC(C)CS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004978777	0	38	0.0	-62.87	299.49	-1.43	-64.30
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004978778	0	39	0.0	-59.53	300.18	0.18	-59.35
CC(C)CS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004978779	0	35	-1.0	-46.02	298.46	1.87	-44.15
CC(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004978780	0	38	0.0	-51.73	305.59	1.18	-50.55
COC1(C(=O)[N-]S(=O)(=O)CC(C)C)CC[NH2+]CC1	REAL250004978781	0	40	0.0	-51.69	304.98	-0.51	-52.20
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978782	0	35	-1.0	-45.93	306.61	-0.37	-46.30
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978782	1	36	0.0	-47.32	307.74	-0.06	-47.38
CC(C)CS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004978783	0	35	-1.0	-50.25	297.92	0.62	-49.63
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978784	0	35	-1.0	-49.42	304.66	-0.39	-49.81
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978784	1	36	0.0	-47.35	307.74	-0.06	-47.41
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978785	0	37	-1.0	-48.53	294.03	-0.03	-48.56
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978785	1	38	0.0	-44.09	297.13	0.29	-43.80
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004978786	0	42	0.0	-68.16	326.01	2.13	-66.03
CC(C)CS(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004978787	0	39	-1.0	-52.83	317.68	2.08	-50.75
CC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004978787	1	40	0.0	-42.30	318.29	3.64	-38.66
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004978788	0	34	0.0	-63.90	278.15	-0.58	-64.48
CC(C)CS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004978788	1	33	-1.0	-51.52	274.97	-1.94	-53.46
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004978789	0	38	-1.0	-49.08	319.34	1.38	-47.70
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004978790	0	42	0.0	-70.93	326.18	2.15	-68.78
CC(C)CS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004978791	0	40	0.0	-70.10	320.31	1.06	-69.04
CC(C)CS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004978792	0	30	-1.0	-43.47	265.66	-1.44	-44.91
CC(C)CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004978792	1	31	0.0	-40.25	268.95	-0.04	-40.29
COCCC(N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978793	0	35	-1.0	-49.57	293.59	-2.56	-52.13
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978793	1	36	0.0	-46.40	296.68	-2.23	-48.63
CCCCC(N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978794	0	37	-1.0	-45.22	304.87	-0.04	-45.26
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978794	1	38	0.0	-44.18	306.01	0.26	-43.92
CC(C)CS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004978795	0	35	-1.0	-50.29	297.90	0.62	-49.67
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004978796	0	39	0.0	-49.98	303.68	1.39	-48.59
CC(C)CS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004978797	0	39	0.0	-59.27	320.03	1.44	-57.83
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004978798	0	39	0.0	-53.62	299.81	1.08	-52.54
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004978799	0	39	0.0	-43.37	299.79	1.32	-42.05
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CC[NH2+]C1	REAL250004978800	0	39	0.0	-49.70	301.21	1.72	-47.98
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1Cl	REAL250004978801	0	32	-1.0	-53.82	290.79	1.32	-52.50
CC(C)CS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004978802	0	42	0.0	-65.32	341.07	2.51	-62.81
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004978803	0	32	-1.0	-48.84	283.72	0.96	-47.88
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004978804	0	39	0.0	-77.08	306.69	0.37	-76.71
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004978805	0	39	0.0	-59.50	300.16	0.18	-59.32
CC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004978806	0	38	0.0	-41.06	297.25	0.06	-41.00
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004978807	0	31	-1.0	-51.97	273.14	-0.06	-52.03
CC(C)CS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004978808	0	33	-1.0	-47.36	274.95	-2.74	-50.10
CC(C)CS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004978809	0	37	0.0	-39.54	295.12	-0.70	-40.24
CC(C)CS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004978809	1	36	-1.0	-50.48	294.55	-1.81	-52.29
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004978810	0	33	-1.0	-46.79	274.24	-2.80	-49.59
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004978811	0	28	-1.0	-52.12	264.58	-0.99	-53.11
CC(C)CS(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004978812	0	31	-1.0	-54.26	286.79	-2.50	-56.76
CC(C)CS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004978812	1	32	0.0	-80.86	290.26	-2.10	-82.96
CC(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004978813	0	38	0.0	-62.63	300.95	-0.08	-62.71
CC(C)CS(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004978814	0	31	-1.0	-47.25	282.63	-0.80	-48.05
CC(C)CS(=O)(=O)[N-]C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004978815	0	39	-1.0	-49.30	322.57	1.72	-47.58
CC(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004978816	0	42	0.0	-42.35	339.98	2.54	-39.81
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)SC(N)=N1	REAL250004978817	0	31	-1.0	-51.72	281.65	-0.42	-52.14
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978818	0	39	0.0	-42.90	325.34	0.78	-42.12
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1Cl	REAL250004978819	0	32	-1.0	-54.44	290.67	1.33	-53.11
C=CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCC[NH2+]1	REAL250004978820	0	40	0.0	-44.54	315.92	2.49	-42.05
CC(C)CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004978821	0	45	0.0	-50.49	326.19	1.43	-49.06
CC(C)CS(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004978822	0	36	-1.0	-58.98	301.33	-1.91	-60.89
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004978823	0	39	0.0	-38.56	297.78	1.48	-37.08
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004978824	0	33	-1.0	-56.79	286.92	-0.76	-57.55
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004978825	0	39	-1.0	-55.51	315.60	2.90	-52.61
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004978826	0	33	0.0	-80.26	286.94	-0.88	-81.14
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004978826	1	32	-1.0	-52.19	283.47	-1.29	-53.48
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004978827	0	40	0.0	-59.80	318.21	3.32	-56.48
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004978828	0	37	0.0	-44.59	291.13	1.02	-43.57
CC(C)CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004978829	0	33	0.0	-54.76	273.36	-0.05	-54.81
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004978830	0	38	0.0	-60.68	299.05	-1.73	-62.41
CC(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004978831	0	40	0.0	-41.85	322.95	0.44	-41.41
CC(C)CS(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004978832	0	42	0.0	-61.38	336.79	-2.21	-63.59
CC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004978833	0	42	0.0	-42.38	339.96	2.55	-39.83
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004978834	0	32	-1.0	-44.97	279.34	1.21	-43.76
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004978835	0	42	0.0	-37.89	335.53	2.29	-35.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004978836	0	40	0.0	-79.16	324.15	3.07	-76.09
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004978837	0	40	0.0	-70.87	318.54	3.00	-67.87
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CC1CCCCC1	REAL250004978838	0	44	-1.0	-49.30	339.16	1.80	-47.50
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004978838	1	45	0.0	-43.98	343.29	1.87	-42.11
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978839	0	38	-1.0	-49.46	310.76	1.65	-47.81
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)CC(C)C)C=C1	REAL250004978840	0	38	-1.0	-50.63	319.32	1.30	-49.33
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004978841	0	37	0.0	-59.20	298.04	1.09	-58.11
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004978842	0	31	-1.0	-44.37	273.32	-1.17	-45.54
CC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004978843	0	38	0.0	-68.30	291.44	-0.15	-68.45
CC(C)CS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004978844	0	37	0.0	-59.09	300.05	1.29	-57.80
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CN=C(N)S1	REAL250004978845	0	34	-1.0	-48.64	307.02	0.55	-48.09
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004978846	0	36	0.0	-71.01	295.16	0.79	-70.22
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004978847	0	40	0.0	-46.35	320.04	2.36	-43.99
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004978848	0	34	0.0	-69.32	294.34	-1.77	-71.09
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004978848	1	33	-1.0	-46.19	290.88	-2.17	-48.36
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004978849	0	32	-1.0	-48.43	278.46	-0.18	-48.61
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004978850	0	32	-1.0	-58.53	281.66	-0.70	-59.23
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978851	0	35	-1.0	-53.33	294.29	1.47	-51.86
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978852	0	44	0.0	-38.92	333.37	2.39	-36.53
CNC(C(=O)[N-]S(=O)(=O)CC(C)C)C1=CN(C)N=C1	REAL250004978853	0	38	-1.0	-52.42	324.74	-0.80	-53.22
C[NH2+]C(C(=O)[N-]S(=O)(=O)CC(C)C)C1=CN(C)N=C1	REAL250004978853	1	39	0.0	-44.42	323.90	0.43	-43.99
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004978854	0	40	0.0	-54.79	319.83	-0.29	-55.08
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978855	0	40	-1.0	-45.55	318.81	0.34	-45.21
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978855	1	41	0.0	-43.51	319.89	0.63	-42.88
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978856	0	38	0.0	-40.29	306.15	1.53	-38.76
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250004978857	0	36	-1.0	-53.02	310.20	-1.41	-54.43
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978858	0	38	0.0	-39.33	305.25	1.37	-37.96
CC(C)CS(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004978859	0	31	-1.0	-54.23	285.54	-2.47	-56.70
CC(C)CS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004978860	0	37	0.0	-69.08	298.03	-0.02	-69.10
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004978861	0	39	0.0	-56.73	302.43	1.29	-55.44
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004978862	0	35	0.0	-84.86	303.56	-2.58	-87.44
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004978863	0	34	0.0	-63.89	278.15	-0.58	-64.47
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004978863	1	33	-1.0	-51.55	274.97	-1.94	-53.49
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004978864	0	31	-1.0	-56.24	274.19	-0.16	-56.40
CC(C)CS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004978865	0	40	0.0	-37.88	325.60	2.95	-34.93
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004978866	0	37	0.0	-44.95	292.15	-0.83	-45.78
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004978866	1	36	-1.0	-46.13	289.08	-2.19	-48.32
CC(C)CS(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004978867	0	36	-1.0	-51.42	302.61	1.86	-49.56
CC(C)CS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004978868	0	39	0.0	-65.55	309.94	1.49	-64.06
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004978869	0	37	0.0	-81.72	307.09	2.30	-79.42
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004978870	0	30	-1.0	-54.55	268.90	-2.04	-56.59
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978871	0	38	-1.0	-48.37	315.73	0.49	-47.88
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978871	1	39	0.0	-44.69	318.82	0.82	-43.87
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004978872	0	34	0.0	-63.86	278.15	-0.58	-64.44
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004978872	1	33	-1.0	-51.70	274.96	-1.94	-53.64
CC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004978873	0	41	0.0	-39.64	310.66	0.54	-39.10
CC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004978874	0	39	0.0	-54.38	299.72	1.18	-53.20
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004978875	0	35	-1.0	-48.83	297.28	1.54	-47.29
CC(C)CS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004978876	0	43	0.0	-61.69	341.62	1.76	-59.93
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004978877	0	36	-1.0	-56.14	303.17	2.17	-53.97
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004978878	0	39	0.0	-48.20	298.84	1.49	-46.71
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004978879	0	31	-1.0	-57.81	274.05	-1.03	-58.84
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004978880	0	36	0.0	-43.05	295.51	1.05	-42.00
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004978881	0	39	0.0	-68.51	296.89	1.45	-67.06
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004978882	0	39	0.0	-40.39	307.39	1.51	-38.88
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004978883	0	39	0.0	-54.53	297.10	1.25	-53.28
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004978884	0	35	0.0	-68.43	299.34	-0.82	-69.25
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004978884	1	34	-1.0	-49.24	295.88	-1.22	-50.46
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978885	0	38	0.0	-66.12	309.73	1.39	-64.73
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004978886	0	38	0.0	-84.35	325.06	-1.82	-86.17
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004978887	0	39	0.0	-85.70	321.69	1.75	-83.95
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004978888	0	36	-1.0	-54.67	301.11	2.11	-52.56
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004978889	0	34	-1.0	-56.45	294.15	-0.19	-56.64
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004978890	0	35	-1.0	-54.77	298.19	1.77	-53.00
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978891	0	40	-1.0	-48.71	320.49	0.44	-48.27
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978891	1	41	0.0	-44.28	323.57	0.77	-43.51
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004978892	0	39	0.0	-55.77	302.78	0.22	-55.55
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004978893	0	40	0.0	-61.00	302.37	1.54	-59.46
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004978894	0	41	0.0	-39.74	310.66	0.54	-39.20
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004978895	0	42	0.0	-38.53	327.72	2.04	-36.49
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004978896	0	30	-1.0	-46.50	266.58	-1.39	-47.89
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004978896	1	31	0.0	-39.22	269.17	0.00	-39.22
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004978897	0	43	0.0	-58.51	331.60	2.80	-55.71
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004978898	0	32	-1.0	-49.93	275.19	-5.46	-55.39
CC(C)CS(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004978899	0	38	-1.0	-48.34	303.61	0.21	-48.13
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004978899	1	39	0.0	-51.69	306.76	0.45	-51.24
CC(C)CS(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004978900	0	41	-1.0	-48.20	314.51	0.93	-47.27
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004978900	1	42	0.0	-50.40	315.44	1.11	-49.29
CC(C)CS(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004978901	0	37	-1.0	-48.66	294.98	-0.04	-48.70
CC(C)CS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004978902	0	36	-1.0	-43.66	295.99	-2.20	-45.86
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004978902	1	37	0.0	-44.89	297.73	-1.88	-46.77
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004978903	0	37	0.0	-43.29	312.54	1.57	-41.72
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978904	0	41	0.0	-40.91	315.27	0.70	-40.21
CC(C)CS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004978905	0	42	0.0	-57.87	326.25	2.40	-55.47
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004978906	0	39	0.0	-89.34	325.52	1.80	-87.54
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978907	0	37	-1.0	-49.43	317.33	-0.79	-50.22
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978907	1	38	0.0	-54.11	318.47	-0.48	-54.59
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978908	0	34	-1.0	-46.98	292.96	-1.57	-48.55
CC(C)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004978909	0	42	0.0	-63.43	325.87	1.24	-62.19
CC(C)CS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004978910	0	36	-1.0	-51.87	301.68	-0.17	-52.04
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004978911	0	34	0.0	-39.48	274.26	-2.68	-42.16
CC(C)CS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004978912	0	34	-1.0	-48.72	282.58	-2.25	-50.97
CC(C)CS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004978912	1	35	0.0	-42.92	274.21	-0.66	-43.58
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978913	0	36	0.0	-40.14	295.05	-2.12	-42.26
CC(C)CS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004978914	0	37	0.0	-59.03	294.45	1.41	-57.62
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978915	0	38	0.0	-43.09	313.75	-0.40	-43.49
CC(C)CS(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004978916	0	38	-1.0	-50.49	298.97	0.08	-50.41
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004978916	1	39	0.0	-52.44	301.08	0.38	-52.06
CC1=NSC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1N	REAL250004978917	0	31	-1.0	-48.47	279.93	-0.77	-49.24
CC(C)CS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004978918	0	39	0.0	-54.20	300.81	0.87	-53.33
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004978919	0	35	0.0	-43.17	294.83	-2.37	-45.54
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004978919	1	34	-1.0	-46.01	291.36	-2.76	-48.77
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004978920	0	42	0.0	-60.92	311.11	1.44	-59.48
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004978921	0	35	0.0	-75.89	299.03	-0.80	-76.69
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004978922	0	31	-1.0	-43.57	275.84	-1.14	-44.71
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)SC(CN)=N1	REAL250004978923	0	34	-1.0	-49.65	304.24	-1.69	-51.34
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)SC(C[NH3+])=N1	REAL250004978923	1	35	0.0	-77.63	307.70	-1.28	-78.91
CC(C)CS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004978924	0	40	0.0	-54.67	312.71	-0.82	-55.49
CC(C)CS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004978925	0	42	0.0	-57.83	326.25	2.40	-55.43
CC(C)CS(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004978926	0	41	-1.0	-46.02	315.37	0.49	-45.53
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004978926	1	42	0.0	-51.52	324.63	0.88	-50.64
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004978927	0	36	-1.0	-49.14	300.23	0.37	-48.77
CC(C)CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004978928	0	38	0.0	-74.24	310.39	-1.53	-75.77
COC1CC(N)(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004978929	0	36	-1.0	-45.18	298.74	-2.07	-47.25
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004978929	1	37	0.0	-55.24	302.14	-1.78	-57.02
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004978930	0	42	0.0	-58.37	313.89	0.84	-57.53
CC(C)CS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004978931	0	42	0.0	-72.34	323.73	1.75	-70.59
CC(C)CS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004978932	0	42	0.0	-53.09	324.05	1.34	-51.75
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004978933	0	36	0.0	-63.84	299.43	0.75	-63.09
CC(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004978934	0	37	0.0	-75.32	298.79	-0.92	-76.24
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004978935	0	37	0.0	-74.47	304.37	1.27	-73.20
CC(C)CS(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004978935	1	36	-1.0	-60.31	301.26	-0.08	-60.39
CC(C)CS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004978936	0	37	-1.0	-52.09	312.02	0.26	-51.83
CC1=CC=CN=C1CC(N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978937	0	40	-1.0	-49.25	333.58	0.01	-49.24
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=NC=C1	REAL250004978938	0	40	-1.0	-46.82	338.16	0.44	-46.38
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004978939	0	40	0.0	-59.96	311.40	1.56	-58.40
CC(C)CS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004978940	0	39	0.0	-59.18	310.53	1.64	-57.54
CC(C)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004978941	0	43	0.0	-66.64	326.88	-0.86	-67.50
CC(C)CS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004978942	0	43	0.0	-81.66	341.00	0.71	-80.95
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978943	0	37	-1.0	-45.22	304.87	-0.04	-45.26
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978943	1	38	0.0	-44.19	306.01	0.26	-43.93
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004978944	0	37	-1.0	-47.94	314.28	-0.39	-48.33
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004978945	0	31	-1.0	-50.60	273.52	-0.04	-50.64
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CC1CC=CCC1	REAL250004978946	0	42	-1.0	-48.44	332.57	1.48	-46.96
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004978946	1	43	0.0	-43.53	335.64	1.81	-41.72
CC(C)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004978947	0	40	0.0	-68.93	315.11	-1.43	-70.36
CC(C)CS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004978948	0	42	0.0	-57.09	325.06	1.90	-55.19
CC1=NC=C2C(=N1)CNC2C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978949	0	37	-1.0	-51.16	315.96	-1.20	-52.36
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)C)CC(OC)C1	REAL250004978950	0	40	0.0	-52.22	318.02	-0.04	-52.26
CC(C)CS(=O)(=O)[N-]C(=O)C1(N)CCOCC1(C)C	REAL250004978951	0	42	-1.0	-50.25	316.71	-0.89	-51.14
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004978951	1	43	0.0	-48.08	315.00	-0.63	-48.71
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004978952	0	36	-1.0	-51.43	294.10	-3.78	-55.21
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004978952	1	37	0.0	-50.30	296.02	-3.59	-53.89
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004978953	0	42	0.0	-38.29	320.37	2.09	-36.20
CC(C)CS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004978954	0	35	0.0	-45.90	284.49	-1.45	-47.35
CC(C)CS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004978954	1	34	-1.0	-48.47	280.96	-2.64	-51.11
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004978955	0	43	0.0	-60.55	318.95	2.22	-58.33
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978956	0	42	0.0	-37.44	340.12	3.45	-33.99
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC1CCCCC1	REAL250004978957	0	44	-1.0	-45.52	342.24	1.59	-43.93
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004978957	1	45	0.0	-43.98	343.29	1.87	-42.11
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=CC=N1	REAL250004978958	0	40	-1.0	-50.40	337.47	0.41	-49.99
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004978959	0	34	-1.0	-45.73	296.60	0.25	-45.48
CC(C)CS(=O)(=O)[N-]C(=O)[C@H](N)CCC1=CC=CC=C1	REAL250004978960	0	41	-1.0	-46.66	343.28	2.20	-44.46
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CCC1=CC=CC=C1	REAL250004978961	0	41	-1.0	-46.58	343.28	2.20	-44.38
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004978962	0	37	0.0	-65.76	303.35	-0.69	-66.45
CC(C)CS(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004978962	1	36	-1.0	-55.31	300.19	-2.06	-57.37
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004978963	0	40	0.0	-81.30	308.65	0.69	-80.61
CC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004978964	0	45	0.0	-41.87	344.45	2.14	-39.73
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004978965	0	33	0.0	-45.28	288.98	-0.03	-45.31
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CC1CCCCO1	REAL250004978966	0	42	-1.0	-49.81	332.32	0.06	-49.75
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004978966	1	43	0.0	-38.28	335.44	0.38	-37.90
CC(C)CS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004978967	0	37	0.0	-69.07	303.55	0.35	-68.72
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004978968	0	40	0.0	-60.24	316.38	1.95	-58.29
CC(C)CS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004978969	0	40	0.0	-43.03	302.32	1.65	-41.38
CC1=C(C(N)C(=O)[N-]S(=O)(=O)CC(C)C)C=NN1C	REAL250004978970	0	38	-1.0	-50.13	319.03	-1.17	-51.30
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978971	0	40	0.0	-58.44	310.78	0.49	-57.95
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004978972	0	33	0.0	-51.78	283.34	-0.99	-52.77
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004978972	1	32	-1.0	-53.71	279.89	-1.40	-55.11
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004978973	0	43	0.0	-38.11	334.77	2.74	-35.37
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004978974	0	40	0.0	-39.77	309.97	1.88	-37.89
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004978975	0	45	0.0	-39.98	335.96	2.05	-37.93
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004978976	0	39	0.0	-61.06	306.81	1.31	-59.75
CC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004978977	0	42	0.0	-73.42	317.35	0.83	-72.59
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004978978	0	40	0.0	-38.52	319.57	2.22	-36.30
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978979	0	33	-1.0	-46.42	284.77	0.94	-45.48
CC(C)CS(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004978980	0	35	-1.0	-43.60	302.55	-0.20	-43.80
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004978980	1	36	0.0	-50.71	298.49	0.26	-50.45
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004978981	0	36	-1.0	-47.44	298.44	-2.08	-49.52
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004978981	1	37	0.0	-48.40	301.65	-1.81	-50.21
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004978982	0	43	0.0	-60.60	329.60	2.26	-58.34
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004978983	0	38	-1.0	-48.83	320.48	-0.82	-49.65
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004978984	0	39	-1.0	-45.03	314.10	-1.20	-46.23
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004978984	1	40	0.0	-46.17	315.53	-1.07	-47.24
COC(=O)[C@@]1(N)C[C@H](C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004978985	0	38	-1.0	-46.98	317.89	-0.17	-47.15
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004978985	1	39	0.0	-62.45	323.19	-0.33	-62.78
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004978986	0	39	0.0	-42.14	296.23	1.44	-40.70
CC(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004978987	0	37	0.0	-38.78	301.12	0.25	-38.53
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004978988	0	39	0.0	-61.01	306.80	1.31	-59.70
CC(C)CS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004978989	0	33	0.0	-74.32	289.53	-0.70	-75.02
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004978990	0	36	0.0	-39.79	293.54	1.02	-38.77
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC(C)C)C[NH2+]C1	REAL250004978991	0	37	0.0	-58.89	300.73	0.65	-58.24
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004978992	0	40	0.0	-85.52	324.16	3.07	-82.45
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004978993	0	42	0.0	-60.22	321.67	1.68	-58.54
C=CC1(CC(=O)[N-]S(=O)(=O)CC(C)C)CC[NH2+]CC1	REAL250004978994	0	43	0.0	-66.14	320.77	1.91	-64.23
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004978995	0	43	0.0	-40.93	328.99	2.33	-38.60
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004978996	0	39	0.0	-41.97	300.90	1.52	-40.45
CC(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004978997	0	35	0.0	-45.26	306.50	1.23	-44.03
CC(C)CS(=O)(=O)[N-]C(=O)CNCCC(F)(F)F	REAL250004978997	1	34	-1.0	-45.48	303.50	-0.12	-45.60
CC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004978998	0	43	0.0	-42.62	328.04	2.34	-40.28
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004978999	0	43	0.0	-38.70	330.77	2.63	-36.07
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004979000	0	33	0.0	-49.09	281.72	-1.06	-50.15
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004979001	0	43	0.0	-63.71	340.93	2.80	-60.91
COC1NC(C(=O)[N-]S(=O)(=O)CC(C)C)CCC1F	REAL250004979002	0	39	-1.0	-46.58	320.37	-1.67	-48.25
CC(C)CS(=O)(=O)[N-]C(=O)C(N)C1CC2CCC1C2	REAL250004979003	0	42	-1.0	-46.63	323.22	1.53	-45.10
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004979003	1	43	0.0	-45.09	320.79	1.88	-43.21
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004979004	0	39	0.0	-39.17	307.38	1.49	-37.68
CC(C)CS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004979005	0	35	0.0	-51.82	299.22	-1.10	-52.92
CC(C)CS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004979005	1	34	-1.0	-47.31	296.02	-1.47	-48.78
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004979006	0	37	-1.0	-46.97	291.51	-0.40	-47.37
CC(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004979006	1	38	0.0	-47.95	292.56	-0.12	-48.07
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004979007	0	40	0.0	-40.59	315.07	1.87	-38.72
CC1=CC(C)=CC(C(N)C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004979008	0	41	-1.0	-51.36	340.74	1.95	-49.41
CC(C)CS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004979009	0	36	0.0	-52.46	291.86	0.78	-51.68
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004979010	0	39	0.0	-44.60	299.86	1.27	-43.33
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004979011	0	43	0.0	-54.13	322.31	2.16	-51.97
CC(C)CS(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004979012	0	35	-1.0	-53.92	297.17	-0.16	-54.08
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004979012	1	36	0.0	-49.18	300.18	0.07	-49.11
CC(C)CS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004979013	0	36	0.0	-67.15	299.75	-1.89	-69.04
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979014	0	41	0.0	-47.04	336.06	0.36	-46.68
CC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004979015	0	37	0.0	-42.77	295.97	1.55	-41.22
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004979016	0	41	0.0	-71.01	329.44	2.58	-68.43
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004979017	0	42	0.0	-80.24	324.96	1.13	-79.11
CC(C)CS(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004979018	0	41	-1.0	-47.79	307.17	1.37	-46.42
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004979018	1	42	0.0	-49.04	301.24	1.14	-47.90
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004979019	0	45	0.0	-52.34	331.86	2.21	-50.13
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004979020	0	40	0.0	-44.71	302.74	1.81	-42.90
CC(C)CS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004979021	0	32	-1.0	-54.21	281.41	-1.14	-55.35
CC(C)CS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004979022	0	37	0.0	-68.51	303.48	0.38	-68.13
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CS1	REAL250004979023	0	35	-1.0	-45.18	312.26	0.50	-44.68
CC(C)CS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004979024	0	39	0.0	-72.46	314.36	0.69	-71.77
C#CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CC[NH2+]CC1	REAL250004979025	0	41	0.0	-55.58	321.50	2.63	-52.95
CC(C)CS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)CN1	REAL250004979026	0	35	-1.0	-52.25	302.71	-4.37	-56.62
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C2NCCOC2=C1	REAL250004979027	0	37	-1.0	-58.39	311.92	1.07	-57.32
CC(C)CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004979028	0	41	0.0	-74.94	328.51	-0.92	-75.86
CC(C)CS(=O)(=O)[N-]C(=O)C1=C(N)C=C(Cl)S1	REAL250004979029	0	29	-1.0	-47.56	281.44	0.56	-47.00
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979030	0	34	-1.0	-47.12	295.44	-1.48	-48.60
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979030	1	35	0.0	-38.12	296.15	-1.14	-39.26
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004979031	0	43	0.0	-58.72	335.59	2.68	-56.04
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2N1	REAL250004979032	0	36	-1.0	-52.60	311.67	0.59	-52.01
CC(C)CS(=O)(=O)[N-]C(=O)C(N)C(C)C1=CC=CC=C1	REAL250004979033	0	41	-1.0	-48.60	333.90	2.07	-46.53
CC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004979034	0	40	0.0	-61.16	324.22	1.11	-60.05
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004979035	0	39	0.0	-37.22	307.07	1.68	-35.54
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004979036	0	40	0.0	-42.97	302.37	1.45	-41.52
CC(C)CS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004979037	0	40	0.0	-69.95	306.72	2.40	-67.55
CC(C)CS(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004979038	0	39	-1.0	-53.02	311.59	-1.16	-54.18
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004979039	0	40	0.0	-62.59	310.83	1.59	-61.00
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979040	0	38	0.0	-63.30	302.92	0.26	-63.04
CC(C)CS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004979041	0	42	0.0	-60.85	338.38	2.24	-58.61
CC(C)CS(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004979042	0	39	-1.0	-51.33	307.05	0.84	-50.49
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004979042	1	40	0.0	-50.03	309.64	0.92	-49.11
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004979043	0	39	0.0	-77.21	326.39	1.61	-75.60
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004979044	0	39	0.0	-67.81	306.69	0.36	-67.45
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979045	0	35	-1.0	-51.24	290.40	-2.44	-53.68
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CC1=CN(C)N=C1	REAL250004979046	0	38	-1.0	-48.44	325.02	-0.84	-49.28
CC(C)CS(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004979047	0	43	0.0	-71.83	333.03	1.30	-70.53
CC(C)CS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004979048	0	39	0.0	-65.25	306.53	1.17	-64.08
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004979049	0	39	0.0	-41.29	308.38	1.16	-40.13
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004979050	0	39	0.0	-40.38	308.48	1.24	-39.14
CC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004979051	0	37	0.0	-49.36	296.23	-1.50	-50.86
CC(C)CS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004979052	0	36	0.0	-69.80	300.22	0.47	-69.33
CC(C)CS(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004979052	1	35	-1.0	-54.20	297.13	-0.91	-55.11
CC(C)CS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004979053	0	42	0.0	-57.58	324.15	1.66	-55.92
CC(C)CS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004979054	0	41	0.0	-68.48	314.80	0.85	-67.63
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004979055	0	42	0.0	-57.71	318.24	1.98	-55.73
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004979056	0	43	0.0	-40.16	331.10	2.60	-37.56
CC(C)CS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004979057	0	38	-1.0	-49.87	299.33	0.37	-49.50
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004979057	1	39	0.0	-45.34	305.98	0.78	-44.56
CC(C)CS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004979058	0	40	0.0	-59.51	315.60	1.60	-57.91
CC(C)CS(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004979059	0	41	-1.0	-46.09	328.64	0.78	-45.31
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004979059	1	42	0.0	-45.27	331.18	1.14	-44.13
CC(C)CS(=O)(=O)[N-]C(=O)C(N)C1CC2(CCC2)C1	REAL250004979060	0	42	-1.0	-46.26	337.05	1.54	-44.72
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004979060	1	43	0.0	-45.64	339.55	1.94	-43.70
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004979061	0	43	0.0	-46.15	317.23	1.15	-45.00
CC(C)CS(=O)(=O)[N-]C(=O)C1CCNC2C1C2(F)F	REAL250004979062	0	36	-1.0	-45.51	299.54	0.36	-45.15
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004979063	0	31	-1.0	-45.59	275.88	-1.43	-47.02
CC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004979064	0	43	0.0	-56.32	336.35	1.53	-54.79
CC(C)CS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004979065	0	39	0.0	-48.03	304.59	1.15	-46.88
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004979066	0	43	0.0	-82.84	326.65	1.08	-81.76
CC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004979067	0	32	-1.0	-57.56	279.46	-1.32	-58.88
CC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004979068	0	40	0.0	-43.75	311.14	1.73	-42.02
CC(C)CS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004979069	0	39	0.0	-66.14	306.98	0.23	-65.91
CC(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004979070	0	41	0.0	-70.46	314.10	2.38	-68.08
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004979071	0	39	-1.0	-48.31	321.32	2.88	-45.43
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CCOC(C)C	REAL250004979072	0	41	-1.0	-46.16	337.67	-0.81	-46.97
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004979072	1	42	0.0	-46.42	338.81	-0.51	-46.93
CCOCCC(N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979073	0	38	-1.0	-49.58	315.46	-1.59	-51.17
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979073	1	39	0.0	-46.38	318.54	-1.26	-47.64
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004979074	0	39	0.0	-41.38	308.36	1.17	-40.21
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CC1CCOCC1	REAL250004979075	0	42	-1.0	-45.84	333.34	-0.81	-46.65
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004979075	1	43	0.0	-46.42	333.50	-0.29	-46.71
CC(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004979076	0	36	0.0	-56.81	300.54	-4.20	-61.01
CC(C)CS(=O)(=O)[N-]C(=O)CC1(N)CS(=O)(=O)C1	REAL250004979076	1	35	-1.0	-49.20	302.21	-4.46	-53.66
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004979077	0	37	0.0	-66.51	300.34	-1.84	-68.35
CC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004979078	0	39	0.0	-65.68	303.74	1.39	-64.29
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004979079	0	40	-1.0	-45.31	314.78	0.65	-44.66
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004979079	1	41	0.0	-41.73	312.80	0.68	-41.05
CC(C)CS(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004979080	0	35	-1.0	-46.53	295.00	-0.47	-47.00
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004979081	0	36	0.0	-42.66	297.99	1.03	-41.63
CC(C)CS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004979081	1	35	-1.0	-46.35	295.40	-0.21	-46.56
CC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004979082	0	43	0.0	-53.46	321.47	1.09	-52.37
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004979083	0	39	0.0	-67.74	306.69	0.36	-67.38
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004979084	0	40	0.0	-74.06	315.53	-0.37	-74.43
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004979085	0	43	0.0	-60.29	324.52	1.95	-58.34
CC(C)CS(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004979086	0	35	-1.0	-48.74	299.48	-1.89	-50.63
CC(C)CS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004979087	0	39	0.0	-62.21	307.86	1.44	-60.77
CC(C)CS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004979088	0	42	0.0	-76.97	316.82	0.83	-76.14
CC(C)CS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004979089	0	40	0.0	-71.15	323.97	-0.84	-71.99
CC(C)CS(=O)(=O)[N-]C(=O)C1CCNC2=CC=CC=C21	REAL250004979090	0	39	-1.0	-51.58	314.87	3.27	-48.31
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979091	0	38	-1.0	-47.40	314.12	0.97	-46.43
CC(C)CS(=O)(=O)[N-]C(=O)C1=NC=C(N)C=C1Cl	REAL250004979092	0	31	-1.0	-57.02	286.59	-0.56	-57.58
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004979093	0	35	0.0	-82.56	299.94	-0.89	-83.45
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004979094	0	40	0.0	-54.95	318.45	2.96	-51.99
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250004979095	0	42	0.0	-51.55	338.57	2.86	-48.69
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004979096	0	43	0.0	-57.72	312.81	1.53	-56.19
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004979097	0	41	0.0	-37.08	321.31	0.33	-36.75
CC(C)CS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004979098	0	31	-1.0	-52.77	277.97	-2.06	-54.83
CC(C)CS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004979098	1	32	0.0	-82.77	281.44	-1.65	-84.42
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@@H]2CC[C@@H](C2)C1	REAL250004979099	0	42	-1.0	-47.72	312.25	2.11	-45.61
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004979099	1	43	0.0	-45.73	316.88	1.67	-44.06
CC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004979100	0	42	0.0	-53.60	322.53	1.24	-52.36
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004979101	0	40	0.0	-59.97	309.09	2.07	-57.90
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2=CC=C(N)C=C2)CC1	REAL250004979102	0	39	-1.0	-52.29	321.77	3.28	-49.01
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004979103	0	40	0.0	-70.54	312.68	-0.16	-70.70
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004979104	0	40	0.0	-42.14	298.60	1.02	-41.12
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004979105	0	43	0.0	-74.40	330.80	2.43	-71.97
CC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004979106	0	40	0.0	-42.45	313.56	2.70	-39.75
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979107	0	35	-1.0	-46.86	296.92	-0.61	-47.47
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CC1=CSC=C1	REAL250004979108	0	35	-1.0	-47.92	309.54	0.31	-47.61
CC(C)CS(=O)(=O)[N-]C(=O)C1(N)CC2CCC(C2)C1	REAL250004979109	0	42	-1.0	-47.68	312.28	2.11	-45.57
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004979109	1	43	0.0	-51.70	305.72	1.07	-50.63
CC(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004979110	0	36	-1.0	-44.27	298.87	-0.69	-44.96
CC(C)CS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004979110	1	37	0.0	-54.45	301.87	0.63	-53.82
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1F	REAL250004979111	0	32	-1.0	-51.91	287.31	1.03	-50.88
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004979112	0	39	0.0	-68.95	324.53	0.01	-68.94
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=CC(C)=C1C[NH3+]	REAL250004979113	0	42	0.0	-89.27	337.08	2.06	-87.21
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004979114	0	40	0.0	-63.40	318.43	-0.30	-63.70
CC(C)CS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004979115	0	40	0.0	-72.02	319.48	-1.17	-73.19
CC(C)CS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004979116	0	42	0.0	-48.95	337.46	2.91	-46.04
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979117	0	41	0.0	-41.23	319.25	0.83	-40.40
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004979118	0	37	0.0	-47.58	292.42	-0.08	-47.66
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004979118	1	36	-1.0	-46.56	289.36	-1.41	-47.97
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004979119	0	33	0.0	-68.94	285.68	-2.76	-71.70
CC(C)CS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004979119	1	33	0.0	-85.27	285.59	-2.76	-88.03
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004979119	1	32	-1.0	-47.63	282.22	-3.16	-50.79
CC(C)CS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004979120	0	39	0.0	-37.33	304.04	1.69	-35.64
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004979121	0	40	0.0	-68.38	309.88	1.58	-66.80
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004979122	0	38	0.0	-39.66	294.34	0.16	-39.50
CC(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004979123	0	38	0.0	-40.97	297.25	0.06	-40.91
CC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004979124	0	39	0.0	-37.43	304.03	1.69	-35.74
CC(C)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004979125	0	37	0.0	-46.45	299.52	0.85	-45.60
CC(C)CS(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004979126	0	31	-1.0	-48.60	284.86	-1.59	-50.19
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979127	0	41	0.0	-42.61	319.13	0.68	-41.93
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004979128	0	39	0.0	-65.74	303.74	1.40	-64.34
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004979129	0	43	0.0	-63.12	325.63	2.19	-60.93
CC(C)CS(=O)(=O)[N-]C(=O)C(N)CCC(F)(F)F	REAL250004979130	0	34	-1.0	-44.27	301.51	-0.44	-44.71
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004979130	1	35	0.0	-50.11	302.64	-0.14	-50.25
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=C(CN)S1	REAL250004979131	0	34	-1.0	-56.09	303.83	-1.75	-57.84
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)C)N=C(C[NH3+])S1	REAL250004979131	1	35	0.0	-79.72	307.30	-1.35	-81.07
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004979132	0	37	0.0	-66.36	296.90	1.22	-65.14
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004979133	0	40	0.0	-56.24	316.95	1.56	-54.68
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C)CCC[NH2+]C1	REAL250004979134	0	42	0.0	-42.33	311.92	2.53	-39.80
CC(C)CS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004979135	0	40	0.0	-44.33	314.06	2.32	-42.01
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004979136	0	37	0.0	-43.75	287.02	-1.95	-45.70
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004979137	0	42	0.0	-67.54	318.57	1.47	-66.07
CC(C)CS(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004979138	0	39	-1.0	-50.51	309.13	0.82	-49.69
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004979138	1	40	0.0	-45.88	312.93	1.44	-44.44
CC(C)CS(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004979139	0	36	-1.0	-41.00	289.97	1.13	-39.87
CC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004979139	1	37	0.0	-43.31	293.08	1.40	-41.91
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2N1	REAL250004979140	0	39	-1.0	-49.58	322.83	2.70	-46.88
CC(C)CS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004979141	0	35	0.0	-73.92	289.73	-2.47	-76.39
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979142	0	35	-1.0	-44.35	306.81	-0.25	-44.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004979143	0	32	-1.0	-58.55	281.89	0.94	-57.61
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004979144	0	40	0.0	-69.92	316.13	1.80	-68.12
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004979145	0	43	0.0	-58.24	322.55	2.41	-55.83
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004979146	0	35	0.0	-63.38	310.41	-1.19	-64.57
CC(C)CS(=O)(=O)[N-]C(=O)CC1=CSC(CN)=N1	REAL250004979146	1	34	-1.0	-56.48	306.96	-1.59	-58.07
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004979147	0	31	-1.0	-50.82	287.23	-2.27	-53.09
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004979147	1	32	0.0	-78.19	290.70	-1.86	-80.05
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004979148	0	36	0.0	-69.26	303.48	-0.91	-70.17
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004979148	1	35	-1.0	-49.55	300.02	-1.31	-50.86
CC(C)CS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004979149	0	45	0.0	-54.37	342.26	2.59	-51.78
CC(C)CS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004979150	0	44	0.0	-53.20	330.37	1.55	-51.65
CCOCC(N)C(=O)[N-]S(=O)(=O)CC(C)C	REAL250004979151	0	35	-1.0	-44.54	296.70	-2.39	-46.93
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004979152	0	35	-1.0	-52.06	301.54	-1.09	-53.15
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004979152	1	35	-1.0	-49.70	298.76	-1.16	-50.86
CC(C)CS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004979153	0	43	0.0	-71.38	341.75	1.78	-69.60
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004979154	0	43	0.0	-72.94	330.50	2.45	-70.49
CC(C)CS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004979155	0	39	0.0	-54.07	302.12	1.02	-53.05
CC(C)CS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004979156	0	43	0.0	-72.90	337.98	2.85	-70.05
CC(C)CS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004979157	0	35	0.0	-67.50	284.60	-0.67	-68.17
CC(C)CS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004979158	0	35	0.0	-86.03	302.95	-0.88	-86.91
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004979159	0	38	0.0	-41.66	313.67	0.00	-41.66
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004979160	0	37	0.0	-57.36	293.99	0.01	-57.35
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004979161	0	37	0.0	-71.16	293.28	1.10	-70.06
CC(C)CS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004979162	0	37	0.0	-68.79	299.43	-1.89	-70.68
CC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004979163	0	40	0.0	-59.32	312.19	-1.29	-60.61
CC(C)CS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004979164	0	40	0.0	-60.08	307.88	0.99	-59.09
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004979165	0	37	0.0	-69.12	292.22	1.42	-67.70
CC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004979166	0	40	0.0	-55.97	309.13	1.64	-54.33
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004979167	0	37	0.0	-69.45	302.45	0.56	-68.89
CC(C)CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004979168	0	45	0.0	-63.11	330.84	2.21	-60.90
CC(C)CS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004979169	0	40	0.0	-92.86	322.06	2.13	-90.73
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004979170	0	38	0.0	-48.32	296.40	-0.84	-49.16
CC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004979171	0	39	-1.0	-48.10	323.01	2.92	-45.18
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004979172	0	40	0.0	-64.39	313.16	0.72	-63.67
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004979173	0	39	0.0	-61.35	309.48	1.47	-59.88
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004979174	0	33	-1.0	-54.83	286.48	-1.19	-56.02
CC(C)CS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004979174	1	34	0.0	-70.17	289.95	0.33	-69.84
CC(C)CS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004979175	0	40	0.0	-67.52	315.36	0.99	-66.53
CC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004979176	0	39	0.0	-53.82	303.31	1.05	-52.77
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004979177	0	40	0.0	-59.42	314.58	0.62	-58.80
CC(C)CS(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004979177	1	39	-1.0	-52.04	311.87	-0.59	-52.63
CC(C)CS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004979178	0	39	0.0	-65.63	308.12	0.27	-65.36
CC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004979179	0	37	0.0	-53.99	293.34	1.04	-52.95
CC(C)CS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004979180	0	40	0.0	-70.59	302.81	1.81	-68.78
CC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004979181	0	37	0.0	-55.26	297.94	1.11	-54.15
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004979182	0	39	0.0	-53.00	313.97	1.12	-51.88
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004979183	0	42	0.0	-62.17	322.73	1.59	-60.58
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004979184	0	36	0.0	-77.86	296.88	-0.12	-77.98
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004979185	0	36	0.0	-68.94	298.17	-0.07	-69.01
CC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004979186	0	41	0.0	-59.58	323.62	1.16	-58.42
CC(C)CS(=O)(=O)[N-]C(=O)C1CNC2(CCC2)CO1	REAL250004979186	1	40	-1.0	-51.98	319.72	-0.01	-51.99
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004979187	0	36	0.0	-37.10	300.99	1.08	-36.02
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004979188	0	39	0.0	-40.27	315.69	-1.08	-41.35
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004979189	0	40	0.0	-51.27	308.03	0.79	-50.48
CC(C)CS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H]1C1=CC=CC=C1	REAL250004979190	0	39	-1.0	-48.72	325.32	1.97	-46.75
CC(C)CS(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004979191	0	39	-1.0	-47.25	309.28	-1.44	-48.69
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004979191	1	40	0.0	-45.99	312.04	-0.89	-46.88
CC(C)CS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004979192	0	44	0.0	-81.33	340.25	-1.45	-82.78
CC(C)CS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004979193	0	32	-1.0	-46.54	275.83	-0.88	-47.42
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004979194	0	36	-1.0	-47.29	292.00	-1.71	-49.00
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004979194	1	37	0.0	-39.08	294.52	-0.45	-39.53
CC(C)CS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004979195	0	41	0.0	-77.81	325.07	-0.98	-78.79
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004979196	0	37	0.0	-40.73	289.92	1.21	-39.52
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004979197	0	40	0.0	-42.85	319.23	-0.09	-42.94
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC(C)C)C1	REAL250004979198	0	40	0.0	-41.09	322.68	0.06	-41.03
CC(C)CS(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004979199	0	39	-1.0	-46.17	313.28	1.03	-45.14
CC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004979199	1	40	0.0	-48.41	310.74	1.57	-46.84
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004979200	0	36	0.0	-81.32	308.56	-1.08	-82.40
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979201	0	33	0.0	-75.85	298.00	-0.84	-76.69
CN1C=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1Cl	REAL250004979202	0	31	0.0	-57.08	291.43	-0.93	-58.01
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979203	0	33	0.0	-68.66	296.33	-0.97	-69.63
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1Cl	REAL250004979204	0	31	0.0	-65.74	289.23	-0.85	-66.59
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1Cl	REAL250004979205	0	31	0.0	-48.97	284.71	0.01	-48.96
CN1C=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1Cl	REAL250004979206	0	30	0.0	-73.89	284.32	-1.50	-75.39
CC(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979207	0	26	-1.0	-56.37	258.78	-2.57	-58.94
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979207	1	27	0.0	-52.95	262.00	-2.25	-55.20
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979208	0	32	-1.0	-53.51	295.82	-0.87	-54.38
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979208	1	33	0.0	-52.08	296.94	-0.57	-52.65
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1Cl	REAL250004979209	0	33	0.0	-79.32	305.82	-0.71	-80.03
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979210	0	29	-1.0	-53.74	278.69	-1.75	-55.49
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979210	1	30	0.0	-52.28	279.82	-1.44	-53.72
CN1C=NC(S(=O)(=O)[N-]C(=O)CON)=C1Cl	REAL250004979211	0	24	-1.0	-57.81	251.61	-1.88	-59.69
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979212	0	27	0.0	-50.30	263.01	-0.96	-51.26
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1Cl	REAL250004979213	0	27	-1.0	-55.14	268.78	-1.71	-56.85
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979214	0	30	0.0	-62.92	284.56	-0.41	-63.33
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979215	0	30	0.0	-50.83	279.98	-1.43	-52.26
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1Cl	REAL250004979216	0	31	0.0	-65.19	284.57	-0.16	-65.35
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979217	0	33	0.0	-46.62	301.86	0.40	-46.22
CN1C=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1Cl	REAL250004979218	0	31	0.0	-46.92	293.66	0.67	-46.25
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979219	0	26	-1.0	-53.22	258.05	-2.57	-55.79
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979219	1	27	0.0	-53.01	262.01	-2.25	-55.26
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979220	0	30	0.0	-49.52	278.87	-0.38	-49.90
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979221	0	32	-1.0	-54.15	293.93	-1.13	-55.28
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979221	1	33	0.0	-51.92	295.94	-0.51	-52.43
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1Cl	REAL250004979222	0	31	0.0	-49.72	286.20	-0.13	-49.85
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979223	0	26	-1.0	-53.21	258.05	-2.57	-55.78
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979223	1	27	0.0	-53.43	260.98	-2.19	-55.62
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979224	0	32	-1.0	-56.65	292.83	-0.82	-57.47
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979224	1	33	0.0	-53.25	294.63	-0.84	-54.09
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979225	0	30	0.0	-48.56	284.69	-0.11	-48.67
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1Cl	REAL250004979226	0	31	0.0	-73.40	288.15	-1.02	-74.42
CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979227	0	32	-1.0	-57.25	299.25	-1.07	-58.32
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979227	1	33	0.0	-51.98	302.33	-0.74	-52.72
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979228	0	30	0.0	-49.08	279.89	-0.46	-49.54
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979229	0	30	0.0	-68.92	280.21	-1.60	-70.52
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979230	0	30	0.0	-51.32	278.97	-1.37	-52.69
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979231	0	30	0.0	-50.40	278.96	-1.37	-51.77
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1Cl	REAL250004979232	0	30	-1.0	-55.20	283.60	-1.18	-56.38
CN1C=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1Cl	REAL250004979232	1	31	0.0	-56.64	285.02	-0.91	-57.55
CN1C=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1Cl	REAL250004979233	0	31	0.0	-69.92	296.62	-1.81	-71.73
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979234	0	33	0.0	-71.99	302.29	-0.76	-72.75
CN1C=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1Cl	REAL250004979235	0	33	0.0	-66.94	294.88	-1.11	-68.05
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979236	0	29	-1.0	-57.25	277.75	-1.84	-59.09
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979236	1	30	0.0	-51.64	279.81	-1.44	-53.08
COCC(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979237	0	30	-1.0	-52.78	292.67	-3.58	-56.36
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1Cl	REAL250004979238	0	31	0.0	-57.56	287.14	-0.53	-58.09
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979239	0	31	0.0	-68.23	294.24	-2.01	-70.24
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979240	0	29	0.0	-50.04	290.44	0.39	-49.65
C#CCNCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979240	1	28	-1.0	-56.77	287.46	-0.99	-57.76
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979241	0	33	0.0	-47.34	301.57	0.39	-46.95
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979242	0	33	0.0	-63.99	301.96	0.27	-63.72
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979243	0	33	0.0	-48.82	298.70	0.26	-48.56
CN1C=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1Cl	REAL250004979244	0	31	0.0	-72.18	287.54	-1.05	-73.23
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1Cl	REAL250004979245	0	33	0.0	-70.29	296.51	-0.99	-71.28
CN1C=NC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1Cl	REAL250004979246	0	30	-1.0	-54.28	285.79	-0.81	-55.09
CN1C=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1Cl	REAL250004979246	1	31	0.0	-52.09	290.51	-0.56	-52.65
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979247	0	33	0.0	-75.85	301.50	-0.98	-76.83
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979248	0	30	0.0	-49.43	278.87	-0.38	-49.81
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(Cl)N(C)C=N2)CC1	REAL250004979249	0	31	0.0	-53.60	290.68	0.48	-53.12
CN1C=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1Cl	REAL250004979250	0	29	0.0	-72.45	279.03	-0.32	-72.77
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979251	0	30	-1.0	-53.50	292.98	-1.29	-54.79
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979251	1	31	0.0	-51.83	294.07	-0.97	-52.80
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979252	0	30	-1.0	-59.82	283.99	-4.76	-64.58
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979253	0	30	-1.0	-59.82	283.99	-4.76	-64.58
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979254	0	33	0.0	-60.57	306.24	0.44	-60.13
CN1C=NC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1Cl	REAL250004979255	0	30	0.0	-73.55	290.79	-1.46	-75.01
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979256	0	27	-1.0	-59.25	270.79	-1.10	-60.35
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979257	0	27	-1.0	-57.76	271.49	-1.12	-58.88
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCON)=C1Cl	REAL250004979258	0	30	-1.0	-57.97	294.05	-1.46	-59.43
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979259	0	30	-1.0	-52.66	291.66	-3.52	-56.18
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=C1Cl	REAL250004979260	0	30	-1.0	-59.62	287.97	-0.44	-60.06
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979261	0	33	0.0	-50.43	297.42	-0.56	-50.99
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979262	0	33	0.0	-49.40	297.41	-0.56	-49.96
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1Cl	REAL250004979263	0	26	-1.0	-51.92	264.01	-2.44	-54.36
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979264	0	32	-1.0	-53.72	300.18	-0.97	-54.69
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(Cl)N(C)C=N1	REAL250004979264	1	33	0.0	-52.19	301.31	-0.68	-52.87
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1Cl	REAL250004979265	0	28	0.0	-71.08	272.17	-1.47	-72.55
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979266	0	32	0.0	-71.91	299.62	-1.72	-73.63
CC(N)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979267	0	28	-1.0	-54.40	274.09	-2.80	-57.20
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979267	1	29	0.0	-51.58	277.68	-2.54	-54.12
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979268	0	31	-1.0	-51.85	295.00	-2.03	-53.88
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979268	1	32	0.0	-49.96	296.14	-1.73	-51.69
NOCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979269	0	26	-1.0	-55.79	266.90	-2.10	-57.89
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979270	0	29	0.0	-48.50	278.31	-1.18	-49.68
NC1(C(=O)[N-]S(=O)(=O)C2=NC3=CC=CC=C3S2)CC1	REAL250004979271	0	29	-1.0	-54.71	283.63	-1.94	-56.65
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979272	0	32	0.0	-61.05	299.86	-0.64	-61.69
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979273	0	32	0.0	-49.02	295.27	-1.65	-50.67
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979274	0	28	-1.0	-51.55	274.37	-2.86	-54.41
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979274	1	29	0.0	-51.58	277.68	-2.54	-54.12
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979275	0	32	0.0	-47.40	295.19	-0.67	-48.07
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979276	0	28	-1.0	-54.78	274.38	-2.86	-57.64
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979276	1	29	0.0	-51.41	277.30	-2.48	-53.89
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979277	0	32	0.0	-46.89	299.99	-0.33	-47.22
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979278	0	32	0.0	-47.44	295.19	-0.67	-48.11
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979279	0	32	0.0	-67.08	295.51	-1.83	-68.91
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979280	0	32	0.0	-49.00	295.27	-1.65	-50.65
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979281	0	32	0.0	-48.98	295.26	-1.65	-50.63
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979282	0	31	-1.0	-55.18	293.05	-2.06	-57.24
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979282	1	32	0.0	-49.96	296.13	-1.73	-51.69
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979283	0	32	0.0	-47.44	295.19	-0.68	-48.12
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2S1	REAL250004979284	0	30	0.0	-69.18	288.16	-1.74	-70.92
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979285	0	37	0.0	-69.62	323.74	1.22	-68.40
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004979286	0	35	0.0	-50.08	318.16	1.10	-48.98
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979287	0	37	0.0	-45.02	319.34	1.24	-43.78
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004979288	0	35	0.0	-58.90	314.93	1.20	-57.70
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004979289	0	35	0.0	-43.84	311.44	2.06	-41.78
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004979290	0	34	0.0	-67.84	310.04	0.61	-67.23
CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979291	0	30	-1.0	-49.99	284.51	-0.47	-50.46
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979291	1	31	0.0	-48.06	287.73	-0.14	-48.20
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979292	0	36	-1.0	-47.49	320.30	0.90	-46.59
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979292	1	37	0.0	-47.59	321.77	1.21	-46.38
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004979293	0	37	0.0	-73.22	331.54	1.40	-71.82
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979294	0	33	-1.0	-50.55	303.48	0.27	-50.28
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979294	1	34	0.0	-46.51	306.57	0.60	-45.91
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CON)=C1	REAL250004979295	0	28	-1.0	-52.16	277.32	0.10	-52.06
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979296	0	31	0.0	-45.38	288.75	1.14	-44.24
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250004979297	0	31	-1.0	-49.06	294.44	0.40	-48.66
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979298	0	34	0.0	-57.52	310.30	1.69	-55.83
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979299	0	34	0.0	-44.55	305.72	0.64	-43.91
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004979300	0	35	0.0	-56.87	310.75	1.84	-55.03
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979301	0	37	0.0	-42.10	327.60	2.49	-39.61
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004979302	0	35	0.0	-42.04	320.40	2.70	-39.34
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979303	0	30	-1.0	-46.83	284.81	-0.53	-47.36
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979303	1	31	0.0	-48.51	288.12	-0.21	-48.72
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979304	0	34	0.0	-44.23	305.63	1.66	-42.57
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979305	0	36	-1.0	-46.97	321.54	1.25	-45.72
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979305	1	37	0.0	-47.59	321.77	1.21	-46.38
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004979306	0	35	0.0	-45.55	311.16	2.00	-43.55
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979307	0	30	-1.0	-50.25	284.81	-0.53	-50.78
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979307	1	31	0.0	-47.95	287.73	-0.14	-48.09
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979308	0	36	-1.0	-47.49	320.30	0.90	-46.59
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979308	1	37	0.0	-47.04	321.38	1.20	-45.84
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979309	0	34	0.0	-43.97	310.42	1.99	-41.98
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004979310	0	35	0.0	-68.20	314.90	1.03	-67.17
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979311	0	36	-1.0	-50.56	324.96	1.04	-49.52
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979311	1	37	0.0	-46.83	328.05	1.37	-45.46
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979312	0	34	0.0	-44.23	305.63	1.66	-42.57
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979313	0	34	0.0	-63.18	305.95	0.50	-62.68
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979314	0	34	0.0	-44.55	305.72	0.64	-43.91
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979315	0	34	0.0	-45.35	305.72	0.64	-44.71
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250004979316	0	34	-1.0	-49.11	310.33	0.86	-48.25
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004979316	1	35	0.0	-53.51	312.27	1.14	-52.37
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004979317	0	35	0.0	-64.50	322.34	0.17	-64.33
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979318	0	37	0.0	-67.06	328.03	1.34	-65.72
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979319	0	37	0.0	-43.46	320.92	1.20	-42.26
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979320	0	33	-1.0	-47.10	305.43	0.30	-46.80
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979320	1	34	0.0	-46.94	306.57	0.60	-46.34
COCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979321	0	34	-1.0	-46.56	318.42	-1.48	-48.04
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C#N)=C2)C[NH2+]C1	REAL250004979322	0	35	0.0	-56.98	313.31	1.54	-55.44
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979323	0	35	0.0	-65.81	320.87	-0.10	-65.91
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979324	0	33	0.0	-46.09	316.18	2.48	-43.61
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979324	1	32	-1.0	-50.70	313.20	1.11	-49.59
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979325	0	37	0.0	-42.62	327.31	2.50	-40.12
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979326	0	37	0.0	-58.20	327.70	2.37	-55.83
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979327	0	37	0.0	-45.28	321.88	2.36	-42.92
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004979328	0	35	0.0	-66.87	314.27	1.00	-65.87
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979329	0	37	0.0	-64.02	322.24	1.13	-62.89
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1	REAL250004979330	0	34	-1.0	-51.03	310.93	1.22	-49.81
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004979330	1	35	0.0	-49.84	314.10	1.33	-48.51
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979331	0	37	0.0	-69.46	327.23	1.12	-68.34
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979332	0	34	0.0	-44.22	305.64	1.66	-42.56
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C#N)=C2)CC1	REAL250004979333	0	35	0.0	-52.23	318.51	2.15	-50.08
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004979334	0	33	0.0	-68.08	305.74	1.76	-66.32
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979335	0	34	-1.0	-46.90	318.75	0.82	-46.08
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979335	1	35	0.0	-44.41	320.88	1.12	-43.29
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979336	0	34	-1.0	-52.82	310.73	-2.72	-55.54
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979337	0	34	-1.0	-52.82	310.73	-2.72	-55.54
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979338	0	37	0.0	-55.21	331.97	2.54	-52.67
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250004979339	0	34	0.0	-69.24	316.51	0.66	-68.58
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979340	0	31	-1.0	-51.93	298.24	0.80	-51.13
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979341	0	31	-1.0	-52.05	298.24	0.80	-51.25
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCCON)=C1	REAL250004979342	0	34	-1.0	-51.64	319.77	0.65	-50.99
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979343	0	34	-1.0	-46.56	318.42	-1.48	-48.04
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979344	0	34	-1.0	-53.94	313.70	1.55	-52.39
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979345	0	37	0.0	-43.64	324.17	1.44	-42.20
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979346	0	37	0.0	-44.46	324.12	1.45	-43.01
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250004979347	0	30	-1.0	-46.38	290.74	-0.39	-46.77
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979348	0	36	-1.0	-47.17	326.92	1.07	-46.10
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C#N)=C1	REAL250004979348	1	37	0.0	-47.41	328.02	1.37	-46.04
N#CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004979349	0	32	0.0	-65.05	298.89	0.57	-64.48
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004979350	0	46	0.0	-47.57	354.75	0.63	-46.94
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004979351	0	40	0.0	-44.52	321.75	-0.74	-45.26
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004979351	1	39	-1.0	-45.16	320.39	-1.03	-46.19
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004979352	0	40	0.0	-46.07	320.51	-0.48	-46.55
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004979352	1	39	-1.0	-48.40	318.37	-1.08	-49.48
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979353	0	40	0.0	-42.28	321.91	-0.36	-42.64
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004979354	0	38	0.0	-40.81	307.44	0.21	-40.60
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979355	0	40	0.0	-42.36	321.91	-0.36	-42.72
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004979356	0	42	0.0	-73.69	327.90	0.29	-73.40
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004979357	0	41	0.0	-38.38	323.84	1.02	-37.36
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004979358	0	39	0.0	-72.20	318.24	-0.30	-72.50
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004979359	0	41	0.0	-48.19	320.83	0.83	-47.36
CCN(CC)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004979360	0	39	0.0	-47.70	312.01	0.48	-47.22
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004979361	0	34	-1.0	-52.05	299.37	-1.01	-53.06
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004979362	0	36	0.0	-48.36	297.49	-0.32	-48.68
CCN(CC)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004979363	0	39	0.0	-46.57	312.49	0.28	-46.29
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004979364	0	42	0.0	-66.32	329.42	1.22	-65.10
C=CCCC(N)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979365	0	37	-1.0	-48.56	309.27	-1.22	-49.78
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979365	1	38	0.0	-45.83	317.13	-0.68	-46.51
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979366	0	43	0.0	-42.31	343.41	0.42	-41.89
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004979367	0	35	0.0	-81.80	315.44	-0.62	-82.42
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979368	0	43	0.0	-42.43	343.41	0.42	-42.01
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004979369	0	41	0.0	-59.72	330.24	0.99	-58.73
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004979370	0	39	0.0	-40.59	323.52	0.77	-39.82
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004979371	0	38	0.0	-56.61	303.13	-0.21	-56.82
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004979372	0	39	0.0	-72.72	312.11	0.83	-71.89
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004979373	0	37	0.0	-68.14	299.99	-1.34	-69.48
CCN(CC)S(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004979374	0	43	0.0	-50.85	325.39	-0.84	-51.69
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004979375	0	44	0.0	-41.87	330.80	0.15	-41.72
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004979376	0	41	0.0	-60.48	324.10	0.15	-60.33
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004979377	0	40	-1.0	-47.61	338.48	1.62	-45.99
CCN(CC)S(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004979378	0	42	0.0	-52.57	338.33	-0.73	-53.30
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004979379	0	41	0.0	-56.61	346.66	0.06	-56.55
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004979379	1	40	-1.0	-49.25	345.53	-0.24	-49.49
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004979380	0	37	0.0	-41.44	295.00	-1.31	-42.75
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004979381	0	36	0.0	-79.09	302.12	-0.97	-80.06
CCN(CC)S(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004979382	0	38	-1.0	-44.96	320.14	-3.15	-48.11
CCN(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004979383	0	38	0.0	-45.83	308.97	-0.52	-46.35
CCN(CC)S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004979384	0	43	0.0	-44.14	329.84	0.19	-43.95
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004979385	0	46	0.0	-64.07	341.71	0.31	-63.76
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004979386	0	38	0.0	-51.30	325.19	-0.71	-52.01
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004979386	1	37	-1.0	-46.46	324.05	-1.03	-47.49
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004979387	0	41	0.0	-68.04	322.81	-0.33	-68.37
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004979388	0	42	0.0	-51.55	332.82	1.31	-50.24
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004979389	0	41	0.0	-45.49	321.49	1.31	-44.18
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004979390	0	38	0.0	-60.02	312.18	0.20	-59.82
CCN(CC)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004979391	0	35	0.0	-77.22	307.06	-1.62	-78.84
CCN(CC)S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004979391	1	34	-1.0	-51.87	303.60	-2.03	-53.90
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004979392	0	34	-1.0	-47.62	294.24	-1.52	-49.14
CCN(CC)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004979393	0	41	0.0	-76.03	347.73	-0.04	-76.07
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004979394	0	38	0.0	-57.75	311.10	-1.91	-59.66
CCN(CC)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004979395	0	38	0.0	-59.20	313.09	-0.77	-59.97
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004979396	0	39	0.0	-82.95	323.22	-0.26	-83.21
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004979397	0	42	0.0	-48.37	335.20	0.44	-47.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004979397	1	41	-1.0	-50.31	330.33	0.07	-50.24
CCN(CC)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004979398	0	40	0.0	-80.97	334.68	1.39	-79.58
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004979399	0	46	0.0	-48.27	346.33	0.37	-47.90
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979400	0	41	0.0	-56.71	327.11	0.68	-56.03
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004979401	0	38	0.0	-70.90	312.35	-0.80	-71.70
CCN(CC)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004979402	0	38	0.0	-63.23	311.02	0.04	-63.19
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004979403	0	39	0.0	-51.10	314.71	-2.78	-53.88
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004979404	0	40	-1.0	-46.48	336.27	-2.30	-48.78
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC(C)C	REAL250004979404	1	41	0.0	-39.31	339.40	-1.97	-41.28
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004979405	0	38	0.0	-39.77	302.97	-0.75	-40.52
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004979406	0	41	0.0	-68.26	326.50	-0.35	-68.61
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004979407	0	41	0.0	-46.98	315.64	-0.29	-47.27
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004979408	0	41	0.0	-58.09	319.98	-0.54	-58.63
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004979409	0	44	0.0	-46.33	332.76	0.19	-46.14
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004979410	0	41	0.0	-69.28	327.37	-0.25	-69.53
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004979411	0	41	0.0	-63.37	326.89	0.70	-62.67
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004979412	0	37	-1.0	-50.38	316.29	0.61	-49.77
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004979413	0	40	0.0	-59.46	317.35	0.78	-58.68
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004979414	0	42	0.0	-37.58	338.98	1.58	-36.00
CCN(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004979415	0	42	0.0	-42.80	330.37	0.84	-41.96
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004979416	0	42	0.0	-47.18	339.08	-0.93	-48.11
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004979417	0	39	0.0	-63.30	312.42	-1.33	-64.63
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004979418	0	36	0.0	-44.47	292.96	-0.14	-44.61
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004979419	0	42	0.0	-71.58	340.73	1.36	-70.22
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004979420	0	40	0.0	-57.01	321.16	-1.47	-58.48
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004979421	0	42	0.0	-56.27	324.45	-1.23	-57.50
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004979422	0	36	0.0	-46.38	294.10	-1.54	-47.92
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979423	0	34	-1.0	-46.67	309.59	-1.26	-47.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004979424	0	38	0.0	-80.31	324.64	-0.93	-81.24
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(CN)O1	REAL250004979424	1	37	-1.0	-52.17	321.18	-1.34	-53.51
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004979425	0	38	0.0	-46.53	318.90	-1.50	-48.03
CCN(CC)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004979426	0	41	0.0	-53.26	339.91	1.49	-51.77
CCN(CC)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004979427	0	42	0.0	-58.81	337.91	1.26	-57.55
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004979428	0	33	-1.0	-50.92	294.19	-5.54	-56.46
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004979428	1	34	0.0	-56.81	297.66	-5.14	-61.95
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004979429	0	35	0.0	-59.18	302.67	-1.24	-60.42
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004979430	0	42	0.0	-57.82	327.65	0.92	-56.90
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979431	0	42	0.0	-61.23	343.41	1.26	-59.97
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004979432	0	44	0.0	-68.35	333.56	0.20	-68.15
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004979433	0	36	0.0	-43.61	291.90	-0.01	-43.62
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004979434	0	41	0.0	-54.03	327.38	0.58	-53.45
CCN(CC)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004979435	0	39	0.0	-35.83	302.06	1.17	-34.66
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004979436	0	39	0.0	-59.58	306.36	0.12	-59.46
CCN(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004979437	0	39	0.0	-46.86	312.78	0.79	-46.07
CCN(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCCN2	REAL250004979437	1	38	-1.0	-49.71	309.90	-0.41	-50.12
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004979438	0	38	0.0	-65.72	305.90	0.01	-65.71
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004979439	0	34	-1.0	-53.87	298.10	0.13	-53.74
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004979440	0	34	-1.0	-54.59	297.97	0.15	-54.44
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004979441	0	38	0.0	-86.46	323.82	0.31	-86.15
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004979442	0	38	0.0	-60.57	305.77	-0.02	-60.59
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC1=CC=CC=C1	REAL250004979443	0	41	0.0	-41.19	342.21	0.98	-40.21
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004979443	1	40	-1.0	-48.53	339.15	0.67	-47.86
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004979444	0	37	0.0	-45.37	298.03	-1.39	-46.76
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004979444	1	36	-1.0	-44.76	297.81	-1.37	-46.13
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004979445	0	40	0.0	-44.36	321.48	-0.75	-45.11
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004979445	1	39	-1.0	-45.10	320.39	-1.00	-46.10
CCN(CC)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004979446	0	37	0.0	-71.32	307.81	-1.20	-72.52
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004979447	0	34	-1.0	-49.37	294.99	-6.18	-55.55
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC(N)=O	REAL250004979447	1	35	0.0	-38.72	298.19	-5.85	-44.57
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004979448	0	34	-1.0	-50.09	293.38	0.48	-49.61
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004979449	0	43	0.0	-44.09	335.30	1.11	-42.98
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004979450	0	37	-1.0	-47.43	317.70	-0.09	-47.52
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C1=CC=CC=C1	REAL250004979450	1	38	0.0	-43.50	320.96	0.23	-43.27
CCN(CC)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004979451	0	43	0.0	-75.46	350.80	0.36	-75.10
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)(C)C	REAL250004979452	0	40	0.0	-45.51	313.43	-0.59	-46.10
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004979452	1	39	-1.0	-48.69	310.35	-0.91	-49.60
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004979453	0	38	0.0	-51.36	306.71	-0.94	-52.30
CCN(CC)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004979454	0	41	0.0	-41.16	338.57	1.12	-40.04
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004979455	0	38	0.0	-76.95	323.82	0.29	-76.66
CCN(CC)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004979456	0	40	0.0	-73.17	329.31	-0.42	-73.59
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004979457	0	37	-1.0	-54.41	315.86	0.90	-53.51
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004979458	0	37	-1.0	-55.49	315.75	0.92	-54.57
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004979459	0	37	-1.0	-50.06	320.48	0.73	-49.33
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004979460	0	37	-1.0	-50.24	320.48	0.72	-49.52
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004979461	0	41	0.0	-63.81	323.56	0.74	-63.07
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004979462	0	36	0.0	-42.55	297.04	0.08	-42.47
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004979463	0	38	-1.0	-55.02	322.97	1.46	-53.56
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004979464	0	38	0.0	-47.82	308.80	-0.45	-48.27
CCCC(C)(N)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979465	0	39	-1.0	-49.37	317.15	-1.05	-50.42
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979465	1	40	0.0	-47.38	319.50	-0.68	-48.06
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004979466	0	42	0.0	-64.11	334.08	1.30	-62.81
CCN(CC)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004979467	0	35	0.0	-65.89	302.22	-4.92	-70.81
CCN(CC)S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004979467	1	34	-1.0	-45.63	298.92	-5.33	-50.96
CCN(CC)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004979468	0	40	0.0	-63.30	319.30	-2.11	-65.41
CCN(CC)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004979469	0	38	0.0	-41.54	318.35	0.95	-40.59
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004979470	0	41	0.0	-60.20	319.99	-0.50	-60.70
CCN(CC)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004979471	0	38	0.0	-52.05	318.22	0.65	-51.40
CCN(CC)S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004979472	0	37	-1.0	-45.41	318.27	1.16	-44.25
CCN(CC)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004979473	0	37	0.0	-39.69	303.85	-0.10	-39.79
CCN(CC)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004979474	0	40	0.0	-52.13	325.40	0.47	-51.66
CCN(CC)S(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004979475	0	42	0.0	-52.84	324.79	-1.17	-54.01
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004979476	0	38	0.0	-40.23	305.87	0.27	-39.96
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004979477	0	38	0.0	-48.04	327.56	-0.78	-48.82
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004979477	1	37	-1.0	-49.03	324.47	-1.11	-50.14
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004979478	0	37	0.0	-45.36	298.03	-1.39	-46.75
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004979478	1	36	-1.0	-47.97	295.51	-1.41	-49.38
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004979479	0	37	-1.0	-49.85	317.73	-0.09	-49.94
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C1=CC=CC=C1	REAL250004979479	1	38	0.0	-43.60	320.98	0.22	-43.38
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004979480	0	38	0.0	-40.23	305.88	0.26	-39.97
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004979481	0	38	0.0	-47.97	327.56	-0.78	-48.75
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004979481	1	37	-1.0	-45.62	326.42	-1.08	-46.70
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004979482	0	37	0.0	-44.84	298.94	-1.08	-45.92
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004979482	1	36	-1.0	-45.42	296.55	-1.70	-47.12
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979483	0	39	-1.0	-48.18	313.85	-0.75	-48.93
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979483	1	40	0.0	-45.03	316.95	-0.44	-45.47
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004979484	0	36	0.0	-70.63	299.80	0.05	-70.58
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004979485	0	38	0.0	-39.71	307.42	0.32	-39.39
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004979486	0	44	0.0	-68.05	345.83	1.41	-66.64
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004979487	0	36	0.0	-63.50	297.96	-1.18	-64.68
CCN(CC)S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004979487	1	35	-1.0	-50.65	294.79	-2.54	-53.19
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CC=CC=C1	REAL250004979488	0	41	0.0	-41.21	342.21	0.98	-40.23
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004979488	1	40	-1.0	-45.68	341.47	0.70	-44.98
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004979489	0	44	0.0	-70.76	345.99	1.44	-69.32
CCN(CC)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004979490	0	42	0.0	-69.72	340.12	0.47	-69.25
CCCC(N)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979491	0	36	-1.0	-48.22	301.24	-1.57	-49.79
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979491	1	37	0.0	-45.07	304.32	-1.24	-46.31
CCN(CC)S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004979492	0	32	-1.0	-42.98	285.47	-2.16	-45.14
CCN(CC)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004979492	1	33	0.0	-40.96	288.76	-0.76	-41.72
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004979493	0	38	0.0	-47.25	316.50	-2.94	-50.19
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250004979493	1	37	-1.0	-49.67	308.63	-3.49	-53.16
CCCCC(N)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979494	0	39	-1.0	-44.95	324.68	-0.76	-45.71
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979494	1	40	0.0	-45.03	325.82	-0.46	-45.49
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004979495	0	37	-1.0	-49.82	317.72	-0.09	-49.91
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1	REAL250004979495	1	38	0.0	-43.60	320.97	0.22	-43.38
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004979496	0	41	0.0	-50.69	323.49	0.72	-49.97
CCN(CC)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004979497	0	41	0.0	-59.34	339.84	0.73	-58.61
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004979498	0	41	0.0	-54.57	319.62	0.40	-54.17
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004979499	0	41	0.0	-44.60	319.60	0.64	-43.96
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004979500	0	38	0.0	-56.08	306.44	-0.27	-56.35
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004979501	0	41	0.0	-50.26	318.01	0.89	-49.37
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004979502	0	34	-1.0	-48.09	303.53	0.24	-47.85
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004979503	0	41	0.0	-77.15	326.51	-0.34	-77.49
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004979504	0	41	0.0	-60.12	319.97	-0.50	-60.62
CCN(CC)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004979505	0	40	0.0	-42.11	317.07	-0.62	-42.73
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004979506	0	33	-1.0	-51.27	292.96	-0.78	-52.05
CCN(CC)S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004979507	0	35	-1.0	-46.80	294.76	-3.46	-50.26
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004979508	0	38	0.0	-46.32	305.91	0.17	-46.15
CCN(CC)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004979509	0	39	0.0	-40.55	314.93	-1.38	-41.93
CCN(CC)S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004979509	1	38	-1.0	-50.08	314.36	-2.52	-52.60
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004979510	0	35	-1.0	-47.29	289.98	-3.67	-50.96
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004979511	0	30	-1.0	-51.59	284.40	-1.72	-53.31
CCN(CC)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004979512	0	35	0.0	-62.19	298.61	-2.31	-64.50
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004979513	0	33	-1.0	-56.11	306.61	-3.23	-59.34
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004979513	1	34	0.0	-80.37	310.07	-2.84	-83.21
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004979514	0	40	0.0	-62.80	320.41	-1.03	-63.83
CCN(CC)S(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004979515	0	33	-1.0	-46.79	302.44	-1.51	-48.30
CCN(CC)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004979516	0	37	0.0	-64.74	304.28	-1.26	-66.00
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(N)S1	REAL250004979517	0	33	-1.0	-51.26	301.47	-1.09	-52.35
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004979518	0	41	0.0	-43.98	345.15	0.10	-43.88
C=CCC1(C(=O)[N-]S(=O)(=O)N(CC)CC)CCC[NH2+]1	REAL250004979519	0	42	0.0	-44.27	335.73	1.78	-42.49
CCN(CC)S(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004979520	0	38	-1.0	-58.48	321.14	-2.63	-61.11
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004979521	0	41	0.0	-39.21	317.59	0.77	-38.44
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004979522	0	37	0.0	-40.87	297.23	-1.30	-42.17
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004979523	0	35	-1.0	-56.11	306.73	-1.31	-57.42
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004979524	0	35	0.0	-79.87	306.75	-1.61	-81.48
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004979524	1	34	-1.0	-51.64	303.29	-2.02	-53.66
CCN(CC)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004979525	0	39	0.0	-44.59	310.94	0.29	-44.30
CCN(CC)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004979526	0	35	0.0	-57.06	293.82	-0.73	-57.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004979527	0	40	0.0	-60.99	318.86	-2.41	-63.40
CCN(CC)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004979528	0	42	0.0	-42.41	342.76	-0.26	-42.67
CCN(CC)S(=O)(=O)[N-]C(=O)CNCC1CCCO1	REAL250004979528	1	41	-1.0	-50.52	340.11	-1.61	-52.13
CCN(CC)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004979529	0	38	0.0	-41.22	307.71	-0.18	-41.40
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004979530	0	34	-1.0	-44.58	299.16	0.54	-44.04
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)COC	REAL250004979531	0	34	-1.0	-46.00	294.15	-4.01	-50.01
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])COC	REAL250004979531	1	35	0.0	-39.87	297.27	-3.69	-43.56
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1C	REAL250004979532	0	40	-1.0	-48.83	330.58	0.92	-47.91
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1C	REAL250004979532	1	41	0.0	-43.65	334.77	1.06	-42.59
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C1=CC=C(C)C=C1	REAL250004979533	0	40	-1.0	-47.97	339.13	0.58	-47.39
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=C(C)C=C1	REAL250004979533	1	41	0.0	-43.74	342.37	0.90	-42.84
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004979534	0	39	0.0	-59.82	317.81	0.37	-59.45
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)F	REAL250004979535	0	34	0.0	-48.66	295.12	-1.75	-50.41
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004979535	1	33	-1.0	-46.47	290.50	-1.95	-48.42
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004979536	0	40	0.0	-69.02	311.26	-0.77	-69.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004979537	0	39	0.0	-58.88	319.86	0.56	-58.32
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004979538	0	35	0.0	-62.74	297.14	-2.58	-65.32
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004979539	0	38	0.0	-70.66	314.97	0.11	-70.55
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004979540	0	42	0.0	-46.13	339.85	1.66	-44.47
CCN(CC)S(=O)(=O)[N-]C(=O)C1(NC2CC2)CCC1	REAL250004979540	1	41	-1.0	-46.36	334.24	1.15	-45.21
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004979541	0	36	0.0	-69.02	314.16	-2.50	-71.52
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004979541	1	35	-1.0	-45.09	310.70	-2.90	-47.99
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004979542	0	34	-1.0	-47.27	298.28	-0.92	-48.19
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004979543	0	34	-1.0	-58.05	301.47	-1.45	-59.50
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004979544	0	37	-1.0	-52.82	314.10	0.81	-52.01
CCN(CC)S(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004979545	0	46	0.0	-39.62	353.19	1.71	-37.91
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004979546	0	42	0.0	-55.70	334.86	-1.22	-56.92
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979547	0	42	-1.0	-48.89	331.83	-0.62	-49.51
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979547	1	43	0.0	-44.35	339.70	-0.08	-44.43
CCN(CC)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004979548	0	40	0.0	-40.89	325.96	0.83	-40.06
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004979549	0	38	0.0	-47.91	304.44	0.26	-47.65
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979550	0	37	0.0	-40.39	303.56	-0.12	-40.51
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979551	0	40	0.0	-39.94	325.06	0.64	-39.30
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004979552	0	38	0.0	-38.35	313.55	0.60	-37.75
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)NC1CC1	REAL250004979552	1	37	-1.0	-46.54	312.93	-0.52	-47.06
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004979553	0	33	-1.0	-53.73	305.36	-3.18	-56.91
CCN(CC)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004979554	0	39	0.0	-69.32	317.84	-0.65	-69.97
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004979555	0	41	0.0	-57.37	322.22	0.61	-56.76
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004979556	0	37	0.0	-84.99	323.37	-3.32	-88.31
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004979557	0	38	0.0	-64.53	307.32	0.04	-64.49
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004979558	0	36	0.0	-63.50	297.96	-1.18	-64.68
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004979558	1	35	-1.0	-50.68	294.77	-2.53	-53.21
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004979559	0	33	-1.0	-55.79	294.00	-0.89	-56.68
CCN(CC)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004979560	0	38	0.0	-43.94	305.56	-0.87	-44.81
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004979561	0	39	0.0	-45.84	311.97	-1.53	-47.37
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004979561	1	38	-1.0	-46.09	308.89	-2.89	-48.98
CCN(CC)S(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004979562	0	38	-1.0	-50.88	322.43	1.14	-49.74
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004979563	0	38	0.0	-44.78	314.26	-0.45	-45.23
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004979563	1	37	-1.0	-48.13	312.80	-0.83	-48.96
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004979564	0	41	0.0	-65.71	329.75	0.78	-64.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004979565	0	39	0.0	-81.47	326.91	1.58	-79.89
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004979566	0	32	-1.0	-54.14	288.72	-2.74	-56.88
C=CCCCC(N)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979567	0	40	-1.0	-44.63	337.50	-0.19	-44.82
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979567	1	41	0.0	-45.54	338.63	0.10	-45.44
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004979568	0	36	0.0	-63.50	297.96	-1.18	-64.68
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004979568	1	35	-1.0	-50.66	294.79	-2.54	-53.20
CCN(CC)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004979569	0	43	0.0	-40.65	330.47	-0.14	-40.79
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004979570	0	41	0.0	-53.47	319.53	0.47	-53.00
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004979571	0	38	0.0	-45.75	310.72	-0.66	-46.41
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004979571	1	37	-1.0	-45.43	307.99	-1.04	-46.47
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004979572	0	37	0.0	-56.39	303.94	-0.23	-56.62
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004979573	0	37	-1.0	-48.56	317.09	0.82	-47.74
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979574	0	37	0.0	-41.14	299.50	-0.14	-41.28
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004979575	0	38	-1.0	-55.20	322.98	1.44	-53.76
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004979576	0	41	0.0	-48.06	318.65	0.80	-47.26
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004979577	0	37	0.0	-62.49	298.49	-1.48	-63.97
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004979578	0	33	-1.0	-57.46	293.86	-1.74	-59.20
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004979579	0	38	0.0	-44.12	315.33	0.41	-43.71
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004979580	0	41	0.0	-68.35	316.70	0.74	-67.61
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004979581	0	41	0.0	-41.00	327.19	0.80	-40.20
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004979582	0	41	0.0	-55.15	316.91	0.54	-54.61
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004979583	0	37	0.0	-68.46	319.15	-1.55	-70.01
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004979583	1	36	-1.0	-48.43	315.69	-1.95	-50.38
CCN(CC)S(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004979584	0	40	0.0	-66.19	329.55	0.67	-65.52
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004979585	0	41	0.0	-84.95	341.53	1.02	-83.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004979586	0	38	-1.0	-54.05	320.93	1.42	-52.63
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004979587	0	36	-1.0	-56.00	313.97	-0.89	-56.89
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(NC)=C1	REAL250004979588	0	37	-1.0	-53.94	318.00	1.05	-52.89
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004979589	0	43	0.0	-45.23	343.39	0.06	-45.17
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004979589	1	42	-1.0	-45.58	337.48	-0.46	-46.04
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004979590	0	41	0.0	-55.96	322.60	-0.47	-56.43
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004979591	0	42	0.0	-61.53	322.19	0.85	-60.68
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004979592	0	43	0.0	-40.69	330.47	-0.13	-40.82
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004979593	0	44	0.0	-39.49	347.53	1.36	-38.13
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004979594	0	32	-1.0	-42.33	284.27	-2.12	-44.45
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004979594	1	33	0.0	-40.94	288.76	-0.76	-41.70
CCN(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004979595	0	38	0.0	-43.90	302.82	0.06	-43.84
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004979596	0	34	-1.0	-47.87	297.47	-6.20	-54.07
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(N)=O	REAL250004979596	1	35	0.0	-38.72	298.19	-5.85	-44.57
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004979597	0	41	0.0	-51.24	326.58	-0.26	-51.50
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004979598	0	44	0.0	-50.03	335.26	0.42	-49.61
CCN(CC)S(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004979599	0	39	-1.0	-48.21	314.80	-0.71	-48.92
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004979600	0	39	0.0	-45.63	317.54	-2.60	-48.23
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004979600	1	38	-1.0	-46.85	314.83	-2.92	-49.77
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979601	0	43	0.0	-42.03	335.08	0.02	-42.01
CCN(CC)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004979602	0	44	0.0	-57.94	346.06	1.69	-56.25
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004979603	0	41	0.0	-88.82	345.33	1.09	-87.73
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004979604	0	40	0.0	-54.80	338.28	-1.20	-56.00
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC	REAL250004979604	1	39	-1.0	-49.17	337.15	-1.51	-50.68
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004979605	0	36	-1.0	-44.96	315.25	-2.26	-47.22
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(=O)OC	REAL250004979605	1	37	0.0	-37.98	315.98	-1.97	-39.95
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004979606	0	44	0.0	-63.65	345.69	0.52	-63.13
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004979607	0	36	0.0	-40.30	289.30	-3.58	-43.88
CCN(CC)S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004979608	0	36	-1.0	-48.44	302.39	-2.97	-51.41
CCN(CC)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004979608	1	37	0.0	-44.20	294.30	-1.34	-45.54
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004979609	0	38	0.0	-41.06	314.86	-2.80	-43.86
CCN(CC)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004979610	0	39	0.0	-58.78	314.65	0.75	-58.03
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004979611	0	40	0.0	-44.03	333.57	-1.08	-45.11
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004979612	0	41	0.0	-52.23	320.89	-0.31	-52.54
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(N)C(C)=NS1	REAL250004979613	0	33	-1.0	-48.13	299.75	-1.47	-49.60
CCN(CC)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004979614	0	41	0.0	-54.44	320.62	0.15	-54.29
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004979615	0	36	-1.0	-42.40	311.17	-3.45	-45.85
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004979615	1	37	0.0	-43.58	314.65	-3.05	-46.63
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004979616	0	44	0.0	-61.23	330.90	0.83	-60.40
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004979617	0	37	0.0	-76.07	318.84	-1.52	-77.59
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)(F)F	REAL250004979618	0	34	0.0	-39.23	298.78	-1.53	-40.76
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004979618	1	33	-1.0	-43.10	295.65	-1.85	-44.95
CCN(CC)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004979619	0	42	0.0	-53.70	330.27	-1.47	-55.17
CCN(CC)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004979620	0	44	0.0	-57.95	346.06	1.69	-56.26
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004979621	0	44	0.0	-51.40	344.45	0.19	-51.21
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004979622	0	40	0.0	-74.19	330.21	-2.25	-76.44
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004979623	0	39	0.0	-54.61	321.96	-2.51	-57.12
CCN(CC)S(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004979623	1	38	-1.0	-44.61	318.56	-2.78	-47.39
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004979624	0	44	0.0	-59.59	333.69	0.21	-59.38
CCN(CC)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004979625	0	44	0.0	-54.04	343.87	0.66	-53.38
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004979626	0	38	0.0	-55.20	319.12	0.03	-55.17
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004979627	0	39	0.0	-74.82	318.60	-1.52	-76.34
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004979628	0	37	0.0	-67.79	303.48	-1.48	-69.27
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004979629	0	42	0.0	-60.67	331.21	0.84	-59.83
CCN(CC)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004979630	0	41	0.0	-59.67	330.20	0.99	-58.68
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979631	0	39	-1.0	-44.98	324.69	-0.76	-45.74
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979631	1	40	0.0	-45.06	325.82	-0.46	-45.52
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004979632	0	33	-1.0	-49.71	293.34	-0.77	-50.48
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004979633	0	42	0.0	-69.10	334.92	-2.14	-71.24
CCN(CC)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004979634	0	44	0.0	-57.42	344.87	1.18	-56.24
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004979635	0	42	0.0	-51.80	337.83	-0.77	-52.57
CCN(CC)S(=O)(=O)[N-]C(=O)C1(NC)CC(OC)C1	REAL250004979635	1	41	-1.0	-50.21	336.89	-2.10	-52.31
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004979636	0	39	0.0	-50.03	315.84	-4.28	-54.31
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004979636	1	38	-1.0	-49.98	307.83	-4.76	-54.74
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004979637	0	44	0.0	-38.97	340.19	1.36	-37.61
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1(C)CC1	REAL250004979638	0	38	0.0	-45.05	310.14	-0.45	-45.50
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004979638	1	37	-1.0	-49.24	308.80	-1.27	-50.51
CCN(CC)S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004979639	0	36	-1.0	-47.84	300.78	-3.36	-51.20
CCN(CC)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004979639	1	37	0.0	-45.57	304.31	-2.17	-47.74
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004979640	0	38	0.0	-67.33	307.55	-0.99	-68.32
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004979641	0	36	-1.0	-47.03	313.44	-0.31	-47.34
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CN1C=NC=N1	REAL250004979641	1	37	0.0	-37.87	316.54	0.03	-37.84
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004979642	0	36	0.0	-64.90	297.21	0.05	-64.85
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)O	REAL250004979643	0	35	0.0	-46.83	291.87	-5.17	-52.00
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004979643	1	34	-1.0	-47.04	288.93	-5.26	-52.30
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004979644	0	42	0.0	-81.39	328.46	-0.03	-81.42
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)O	REAL250004979645	0	35	0.0	-46.83	291.87	-5.17	-52.00
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004979645	1	34	-1.0	-47.04	288.93	-5.26	-52.30
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004979646	0	38	0.0	-57.77	305.91	-0.03	-57.80
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004979647	0	35	0.0	-46.32	308.80	-0.69	-47.01
CCN(CC)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004979648	0	39	0.0	-68.87	323.36	-0.24	-69.11
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004979649	0	42	0.0	-60.53	336.18	1.27	-59.26
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004979650	0	42	0.0	-43.21	322.13	0.92	-42.29
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004979651	0	42	0.0	-59.04	330.58	-0.06	-59.10
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004979652	0	34	-1.0	-49.17	299.70	-2.08	-51.25
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004979652	1	35	0.0	-52.70	303.16	-1.68	-54.38
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004979653	0	42	0.0	-40.08	329.89	1.22	-38.86
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004979654	0	41	0.0	-60.95	326.62	0.58	-60.37
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004979655	0	44	0.0	-71.98	337.71	0.56	-71.42
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004979656	0	42	0.0	-39.38	339.38	1.54	-37.84
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(N)N=C1C	REAL250004979657	0	35	-1.0	-45.95	304.59	0.28	-45.67
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004979658	0	38	0.0	-51.70	318.31	-0.45	-52.15
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004979658	1	37	-1.0	-43.23	322.36	-0.92	-44.15
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004979659	0	39	0.0	-48.09	321.61	-2.54	-50.63
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004979659	1	38	-1.0	-44.58	318.56	-2.78	-47.36
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004979660	0	42	0.0	-46.97	335.34	-1.79	-48.76
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004979660	1	41	-1.0	-44.82	333.91	-1.91	-46.73
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004979661	0	41	0.0	-43.39	316.05	0.81	-42.58
CCN(CC)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004979662	0	39	0.0	-40.10	320.93	-0.40	-40.50
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004979663	0	41	0.0	-60.95	326.60	0.58	-60.37
CCN(CC)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004979664	0	35	0.0	-74.17	309.34	-1.41	-75.58
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004979665	0	38	0.0	-41.17	307.71	-0.18	-41.35
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004979666	0	38	0.0	-41.20	308.21	-0.19	-41.39
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004979667	0	38	0.0	-40.80	313.36	0.34	-40.46
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N(CC)CC)C[NH2+]C1	REAL250004979668	0	39	0.0	-59.83	320.55	-0.01	-59.84
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004979669	0	44	0.0	-60.65	341.48	0.99	-59.66
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004979670	0	41	0.0	-43.04	320.68	0.85	-42.19
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004979671	0	35	0.0	-50.12	301.53	-1.74	-51.86
CCN(CC)S(=O)(=O)[N-]C(=O)C1=C(CN)C=CO1	REAL250004979671	1	34	-1.0	-49.88	298.34	-2.15	-52.03
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004979672	0	41	0.0	-39.90	327.19	0.77	-39.13
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004979673	0	37	0.0	-52.18	319.04	-1.79	-53.97
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004979673	1	36	-1.0	-46.37	315.83	-2.15	-48.52
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004979674	0	40	0.0	-47.66	312.37	-0.83	-48.49
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004979675	0	42	0.0	-41.11	334.85	1.16	-39.95
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004979676	0	38	0.0	-53.27	311.68	0.07	-53.20
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004979677	0	41	0.0	-45.42	319.66	0.59	-44.83
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004979678	0	38	0.0	-48.99	319.99	-0.64	-49.63
CCN(CC)S(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004979678	1	37	-1.0	-53.21	316.98	-0.86	-54.07
CCN(CC)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004979679	0	38	0.0	-67.56	314.79	-2.81	-70.37
CCN(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004979680	0	39	0.0	-43.44	315.78	0.83	-42.61
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004979681	0	44	0.0	-81.10	344.73	0.42	-80.68
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004979682	0	44	0.0	-49.79	321.37	0.49	-49.30
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004979683	0	42	0.0	-45.86	322.97	1.08	-44.78
CCN(CC)S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004979684	0	34	-1.0	-53.52	301.23	-1.85	-55.37
CCN(CC)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004979685	0	39	0.0	-67.95	323.19	-0.27	-68.22
CCN(CC)S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004979686	0	38	0.0	-66.62	315.24	-0.79	-67.41
CCN(CC)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004979687	0	41	0.0	-72.37	334.11	-0.02	-72.39
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004979688	0	38	0.0	-69.66	311.95	-0.87	-70.53
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004979689	0	38	0.0	-53.15	307.13	-1.05	-54.20
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004979690	0	36	-1.0	-43.55	312.77	-2.15	-45.70
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004979691	0	42	0.0	-60.81	344.01	0.38	-60.43
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004979692	0	41	0.0	-37.87	326.89	0.95	-36.92
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004979693	0	42	0.0	-42.18	320.97	0.68	-41.50
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004979694	0	42	0.0	-69.22	326.54	1.68	-67.54
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004979695	0	41	-1.0	-52.57	331.40	-1.87	-54.44
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCO1	REAL250004979695	1	42	0.0	-49.36	334.05	-1.33	-50.69
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004979696	0	42	0.0	-63.14	330.64	0.89	-62.25
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979697	0	40	0.0	-63.98	317.95	-0.66	-64.64
CCN(CC)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004979698	0	38	0.0	-63.75	313.21	-0.55	-64.30
CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979699	0	37	0.0	-53.66	303.46	-0.27	-53.93
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004979700	0	42	0.0	-49.71	329.45	0.22	-49.49
CCN(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004979701	0	41	0.0	-77.22	346.20	0.89	-76.33
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004979702	0	41	0.0	-68.26	326.50	-0.35	-68.61
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004979703	0	37	-1.0	-47.50	312.16	-3.11	-50.61
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)OC	REAL250004979703	1	38	0.0	-45.48	313.24	-2.83	-48.31
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004979704	0	41	0.0	-65.73	326.35	0.48	-65.25
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004979705	0	41	0.0	-41.91	328.19	0.44	-41.47
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004979706	0	41	0.0	-40.97	328.29	0.53	-40.44
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004979707	0	39	0.0	-49.17	316.04	-2.23	-51.40
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004979708	0	36	0.0	-49.57	298.77	-1.00	-50.57
CCN(CC)S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004979709	0	34	0.0	-66.51	292.78	-1.96	-68.47
CCN(CC)S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004979710	0	43	0.0	-69.04	331.56	0.02	-69.02
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004979711	0	44	0.0	-58.23	338.05	1.30	-56.93
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004979712	0	41	0.0	-46.16	325.80	0.05	-46.11
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004979712	1	40	-1.0	-46.19	321.30	-0.32	-46.51
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004979713	0	44	0.0	-45.98	350.99	0.42	-45.56
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004979713	1	43	-1.0	-49.34	348.62	0.06	-49.28
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004979714	0	33	-1.0	-43.00	295.69	-2.09	-45.09
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004979715	0	41	0.0	-48.77	324.41	0.47	-48.30
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004979716	0	34	-1.0	-57.23	299.27	-2.02	-59.25
CCN(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004979717	0	42	0.0	-44.08	329.65	1.29	-42.79
CCN(CC)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004979718	0	41	0.0	-66.87	326.82	-0.49	-67.36
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004979719	0	44	0.0	-47.21	358.63	-1.21	-48.42
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)CCOC(C)C	REAL250004979719	1	43	-1.0	-45.86	357.49	-1.53	-47.39
CCOCCC(N)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979720	0	40	-1.0	-45.80	337.22	-2.28	-48.08
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004979721	0	41	0.0	-40.94	328.29	0.52	-40.42
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004979722	0	39	0.0	-68.65	320.17	-2.59	-71.24
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979723	0	38	0.0	-52.67	321.03	0.49	-52.18
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004979724	0	41	0.0	-66.18	323.55	0.72	-65.46
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004979725	0	43	0.0	-42.49	332.62	-0.02	-42.51
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004979725	1	42	-1.0	-45.03	334.59	-0.06	-45.09
CCN(CC)S(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004979726	0	37	-1.0	-45.99	314.83	-1.18	-47.17
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004979727	0	37	-1.0	-46.06	314.67	-0.97	-47.03
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004979727	1	38	0.0	-43.46	317.80	0.31	-43.15
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004979728	0	41	0.0	-68.31	326.51	-0.34	-68.65
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004979729	0	42	0.0	-76.49	337.74	-2.02	-78.51
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004979730	0	37	-1.0	-46.16	318.89	-2.62	-48.78
CCN(CC)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004979731	0	41	0.0	-62.58	327.68	0.77	-61.81
CCN(CC)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004979732	0	44	0.0	-77.08	336.65	0.12	-76.96
CCN(CC)S(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004979733	0	40	-1.0	-46.84	333.93	0.38	-46.46
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004979734	0	37	0.0	-82.89	319.75	-1.62	-84.51
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004979735	0	33	-1.0	-52.94	297.78	-2.79	-55.73
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004979735	1	34	0.0	-82.91	301.25	-2.38	-85.29
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004979736	0	38	0.0	-61.05	303.89	-1.26	-62.31
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004979737	0	44	0.0	-53.54	342.34	0.56	-52.98
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004979738	0	42	0.0	-59.39	328.89	1.36	-58.03
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004979739	0	42	0.0	-71.07	332.49	-0.79	-71.86
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004979740	0	42	0.0	-43.23	318.41	0.34	-42.89
CCN(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004979741	0	42	0.0	-42.89	327.26	1.76	-41.13
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)SC	REAL250004979742	0	38	0.0	-38.77	319.81	-0.97	-39.74
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004979742	1	37	-1.0	-46.60	316.74	-1.32	-47.92
CCN(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004979743	0	36	0.0	-67.87	303.41	-0.88	-68.75
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004979744	0	38	-1.0	-43.92	318.68	-1.41	-45.33
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004979744	1	39	0.0	-55.26	321.70	-0.09	-55.35
CCN(CC)S(=O)(=O)[N-]C(=O)CCCON	REAL250004979745	0	34	-1.0	-49.20	296.04	-1.96	-51.16
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004979746	0	42	0.0	-63.19	338.25	-1.02	-64.21
CCN(CC)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004979747	0	42	0.0	-72.10	339.30	-1.85	-73.95
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004979748	0	43	0.0	-42.35	339.06	0.15	-42.20
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004979749	0	39	0.0	-48.10	312.23	-0.63	-48.73
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004979749	1	38	-1.0	-46.14	309.18	-1.98	-48.12
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004979750	0	35	0.0	-68.77	305.50	-3.50	-72.27
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004979750	1	35	0.0	-85.28	305.40	-3.49	-88.77
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004979750	1	34	-1.0	-46.71	302.03	-3.90	-50.61
CCN(CC)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004979751	0	41	0.0	-38.32	323.85	1.02	-37.30
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004979752	0	42	0.0	-68.46	329.69	0.86	-67.60
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250004979753	0	34	-1.0	-46.07	294.15	-4.01	-50.08
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC	REAL250004979753	1	35	0.0	-39.76	297.27	-3.69	-43.45
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004979754	0	40	0.0	-40.79	314.16	-0.51	-41.30
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004979755	0	40	0.0	-40.73	314.56	-0.52	-41.25
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004979756	0	41	0.0	-38.27	323.84	1.02	-37.25
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004979757	0	39	0.0	-46.43	319.33	0.13	-46.30
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004979758	0	33	-1.0	-45.70	304.67	-2.31	-48.01
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004979759	0	43	0.0	-43.70	338.94	0.00	-43.70
CCN(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004979760	0	41	0.0	-66.22	323.55	0.73	-65.49
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004979761	0	34	-1.0	-51.08	289.96	-0.94	-52.02
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004979762	0	39	0.0	-66.08	316.40	0.53	-65.55
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004979763	0	42	0.0	-57.09	336.76	0.87	-56.22
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004979764	0	44	0.0	-43.41	331.73	1.84	-41.57
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004979765	0	42	0.0	-45.34	333.87	1.66	-43.68
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004979766	0	39	0.0	-44.93	306.84	-2.57	-47.50
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979767	0	37	0.0	-42.17	300.41	-1.13	-43.30
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979768	0	37	0.0	-42.24	300.41	-1.13	-43.37
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004979769	0	38	0.0	-59.27	306.65	-0.93	-60.20
CCN(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004979770	0	44	0.0	-68.18	338.38	0.77	-67.41
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004979771	0	42	0.0	-46.62	332.08	0.70	-45.92
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004979771	1	41	-1.0	-50.31	328.94	0.10	-50.21
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004979772	0	39	0.0	-44.10	309.53	0.56	-43.54
CCN(CC)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004979773	0	37	0.0	-74.40	309.38	-3.18	-77.58
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979774	0	37	-1.0	-46.23	325.11	-1.00	-47.23
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004979775	0	34	-1.0	-57.59	301.70	0.24	-57.35
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004979776	0	42	0.0	-69.96	335.94	1.09	-68.87
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004979777	0	33	-1.0	-49.97	307.05	-2.99	-52.96
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004979777	1	34	0.0	-77.65	310.51	-2.58	-80.23
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004979778	0	38	0.0	-68.90	323.29	-1.64	-70.54
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004979778	1	37	-1.0	-48.31	319.83	-2.04	-50.35
CCN(CC)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004979779	0	46	0.0	-52.10	350.17	0.84	-51.26
CCOCC(N)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979780	0	37	-1.0	-44.27	316.52	-3.11	-47.38
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004979781	0	37	-1.0	-54.70	320.35	-1.86	-56.56
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CNC=N1	REAL250004979781	1	38	0.0	-43.19	323.49	-1.54	-44.73
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CN=CN1	REAL250004979781	1	38	0.0	-43.11	321.59	-1.57	-44.68
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979782	0	36	-1.0	-44.93	303.19	-1.54	-46.47
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(CC)CC	REAL250004979782	1	37	0.0	-45.06	304.32	-1.24	-46.30
CCN(CC)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004979783	0	41	0.0	-54.89	321.93	0.37	-54.52
CCN(CC)S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004979784	0	37	0.0	-67.80	304.41	-1.34	-69.14
CCN(CC)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004979785	0	37	0.0	-85.96	322.76	-1.62	-87.58
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004979786	0	38	0.0	-47.60	308.13	-0.55	-48.15
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004979787	0	39	0.0	-57.84	313.86	-0.67	-58.51
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004979788	0	39	0.0	-71.48	313.09	0.38	-71.10
CCN(CC)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004979789	0	39	0.0	-68.86	319.24	-2.59	-71.45
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004979790	0	42	0.0	-60.12	332.00	-1.99	-62.11
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004979791	0	42	0.0	-61.26	322.96	0.07	-61.19
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004979792	0	39	0.0	-69.14	312.04	0.70	-68.44
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004979793	0	42	0.0	-56.43	331.41	0.89	-55.54
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004979794	0	38	0.0	-67.58	309.74	-1.08	-68.66
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004979795	0	39	0.0	-69.13	320.16	-0.13	-69.26
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004979796	0	40	0.0	-45.95	317.63	-1.62	-47.57
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004979797	0	42	0.0	-63.97	332.97	0.13	-63.84
CCN(CC)S(=O)(=O)[N-]C(=O)C1CNCC(C)(C)O1	REAL250004979797	1	41	-1.0	-52.02	331.94	-1.07	-53.09
CCN(CC)S(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004979798	0	35	-1.0	-53.72	306.29	-1.91	-55.63
CCN(CC)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004979798	1	36	0.0	-70.20	309.76	-0.40	-70.60
CCN(CC)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004979799	0	42	0.0	-67.91	335.17	0.28	-67.63
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004979800	0	41	0.0	-54.56	323.12	0.33	-54.23
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004979801	0	42	0.0	-59.01	334.40	0.02	-58.99
CCN(CC)S(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004979801	1	41	-1.0	-51.09	331.69	-1.19	-52.28
CCN(CC)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004979802	0	41	0.0	-65.90	327.93	-0.44	-66.34
CCN(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004979803	0	39	0.0	-52.91	310.91	0.36	-52.55
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004979804	0	42	0.0	-70.65	322.63	1.10	-69.55
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004979805	0	39	0.0	-55.93	317.72	0.40	-55.53
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004979806	0	44	0.0	-55.08	344.60	0.97	-54.11
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004979807	0	38	0.0	-75.48	314.52	-0.82	-76.30
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004979808	0	38	0.0	-69.23	317.94	-0.79	-70.02
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004979809	0	36	0.0	-75.99	302.18	-0.85	-76.84
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004979810	0	42	0.0	-52.55	327.92	0.10	-52.45
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004979811	0	42	0.0	-46.80	331.85	-1.60	-48.40
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004979811	1	41	-1.0	-47.13	329.09	-2.15	-49.28
CCN(CC)S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004979812	0	36	0.0	-58.35	297.39	-0.15	-58.50
CCN(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(F)(F)C1	REAL250004979813	0	35	0.0	-56.95	298.61	-1.31	-58.26
CCN(CC)S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004979813	1	34	-1.0	-42.04	299.20	-1.52	-43.56
CCN(CC)S(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004979814	0	38	-1.0	-46.68	311.30	-2.45	-49.13
CCN(CC)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004979815	0	39	0.0	-41.27	309.61	0.50	-40.77
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004979816	0	42	0.0	-43.47	339.04	-0.81	-44.28
CCN(CC)S(=O)(=O)[N-]C(=O)C1CC(OC)CCN1	REAL250004979816	1	41	-1.0	-50.17	336.38	-2.04	-52.21
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)N(CC)CC)C1	REAL250004979817	0	42	0.0	-41.47	342.41	-0.64	-42.11
CCN(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004979818	0	42	0.0	-48.83	329.57	0.70	-48.13
CCN(CC)S(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004979818	1	41	-1.0	-45.89	333.09	0.31	-45.58
CCN(CC)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004979819	0	38	0.0	-81.19	328.38	-1.82	-83.01
CCN(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004979820	0	38	0.0	-57.57	308.37	-0.07	-57.64
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979821	0	39	-1.0	-48.44	313.55	-1.47	-49.91
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979821	1	40	0.0	-44.53	316.47	-1.17	-45.70
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979822	0	39	-1.0	-45.10	315.38	-1.46	-46.56
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979822	1	40	0.0	-44.65	316.79	-1.16	-45.81
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004979823	0	39	0.0	-72.57	313.44	-0.69	-73.26
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCCC1	REAL250004979824	0	41	0.0	-48.21	315.82	0.41	-47.80
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004979825	0	39	0.0	-47.63	306.18	0.10	-47.53
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004979826	0	34	-1.0	-52.00	294.36	-1.44	-53.44
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004979827	0	36	0.0	-48.34	292.48	-0.75	-49.09
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004979828	0	39	0.0	-46.47	306.65	-0.10	-46.57
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004979829	0	42	0.0	-66.57	324.41	0.79	-65.78
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004979830	0	39	0.0	-40.48	317.63	0.38	-40.10
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004979831	0	38	0.0	-56.83	298.12	-0.63	-57.46
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979832	0	43	0.0	-50.31	325.16	-1.04	-51.35
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004979833	0	44	0.0	-42.07	325.79	-0.27	-42.34
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004979834	0	40	-1.0	-47.68	332.64	1.23	-46.45
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004979835	0	41	0.0	-56.78	341.67	-0.37	-57.15
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004979835	1	40	-1.0	-53.42	338.56	-0.69	-54.11
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004979836	0	37	0.0	-42.94	289.75	-1.72	-44.66
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004979837	0	36	0.0	-79.04	296.29	-1.36	-80.40
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004979838	0	38	-1.0	-44.91	315.13	-3.57	-48.48
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004979839	0	38	0.0	-45.98	303.96	-0.94	-46.92
CC(C)C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C(C)[NH3+]	REAL250004979840	0	43	0.0	-48.05	321.10	-0.11	-48.16
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979841	0	46	0.0	-42.03	334.46	-0.08	-42.11
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004979842	0	41	0.0	-68.29	317.79	-0.76	-69.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004979843	0	42	0.0	-51.59	326.99	0.93	-50.66
CCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCC[NH2+]1	REAL250004979844	0	41	0.0	-45.54	316.48	0.88	-44.66
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004979845	0	38	0.0	-60.14	307.17	-0.23	-60.37
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004979846	0	35	0.0	-77.26	302.05	-2.05	-79.31
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004979846	1	34	-1.0	-52.83	298.59	-2.45	-55.28
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004979847	0	34	-1.0	-47.52	289.23	-1.95	-49.47
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979848	0	38	0.0	-69.46	306.66	-2.35	-71.81
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004979849	0	39	0.0	-83.10	318.01	-0.67	-83.77
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004979850	0	42	0.0	-48.43	330.19	0.02	-48.41
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004979850	1	41	-1.0	-50.35	325.32	-0.35	-50.70
CC(C)N(C)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004979851	0	40	0.0	-81.61	328.84	1.01	-80.60
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979852	0	46	0.0	-48.02	342.24	0.01	-48.01
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979853	0	41	0.0	-56.84	322.10	0.26	-56.58
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004979854	0	38	0.0	-53.38	306.19	-0.42	-53.80
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979855	0	40	-1.0	-44.50	331.78	-2.78	-47.28
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004979856	0	38	0.0	-39.61	297.10	-1.13	-40.74
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004979857	0	41	0.0	-47.30	310.63	-0.71	-48.01
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004979858	0	41	0.0	-58.23	314.15	-0.92	-59.15
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004979859	0	44	0.0	-46.32	327.69	-0.23	-46.55
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004979860	0	41	0.0	-69.35	322.36	-0.68	-70.03
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004979861	0	40	0.0	-37.11	310.06	0.68	-36.43
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004979862	0	42	0.0	-39.83	334.96	1.20	-38.63
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004979863	0	42	0.0	-42.95	325.36	0.41	-42.54
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004979864	0	42	0.0	-47.16	334.07	-1.35	-48.51
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004979865	0	39	0.0	-63.21	308.74	-1.71	-64.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004979866	0	36	0.0	-43.63	291.82	-0.25	-43.88
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004979867	0	40	0.0	-57.16	315.39	-1.87	-59.03
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004979868	0	42	0.0	-56.24	319.44	-1.66	-57.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004979869	0	36	0.0	-45.98	288.34	-1.94	-47.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004979870	0	38	0.0	-46.63	313.89	-1.92	-48.55
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004979871	0	41	0.0	-53.33	334.90	1.07	-52.26
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004979872	0	42	0.0	-58.96	332.90	0.83	-58.13
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004979873	0	33	-1.0	-50.90	289.18	-5.96	-56.86
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004979873	1	34	0.0	-57.01	292.65	-5.57	-62.58
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004979874	0	35	0.0	-59.28	296.81	-1.62	-60.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004979875	0	42	0.0	-57.94	322.60	0.53	-57.41
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979876	0	42	0.0	-59.85	336.92	0.76	-59.09
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004979877	0	41	0.0	-54.16	322.37	0.16	-54.00
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004979878	0	39	0.0	-46.91	307.75	0.36	-46.55
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCCN2	REAL250004979878	1	38	-1.0	-51.02	305.43	-0.89	-51.91
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004979879	0	34	-1.0	-54.41	292.14	-0.25	-54.66
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004979880	0	38	0.0	-86.51	317.98	-0.08	-86.59
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004979881	0	38	0.0	-60.78	300.76	-0.44	-61.22
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC1=CC=CC=C1	REAL250004979882	0	41	0.0	-41.34	337.17	0.57	-40.77
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004979882	1	40	-1.0	-48.55	334.14	0.24	-48.31
CC(C)C(N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979883	0	36	-1.0	-45.28	290.71	-2.08	-47.36
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979883	1	37	0.0	-45.50	292.62	-1.82	-47.32
CC(C)CC(N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979884	0	39	-1.0	-45.13	314.56	-1.42	-46.55
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979884	1	40	0.0	-46.25	315.50	-0.91	-47.16
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004979885	0	37	0.0	-71.44	302.80	-1.63	-73.07
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004979886	0	34	-1.0	-47.77	292.46	-6.62	-54.39
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(N)=O	REAL250004979886	1	35	0.0	-38.81	293.17	-6.27	-45.08
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004979887	0	34	-1.0	-50.15	288.37	0.05	-50.10
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004979888	0	37	-1.0	-49.83	312.69	-0.52	-50.35
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C1=CC=CC=C1	REAL250004979888	1	38	0.0	-43.67	315.96	-0.20	-43.87
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004979889	0	43	0.0	-75.39	344.97	-0.03	-75.42
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)(C)C	REAL250004979890	0	40	0.0	-45.69	308.39	-1.02	-46.71
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004979890	1	39	-1.0	-45.29	307.31	-1.31	-46.60
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004979891	0	38	0.0	-51.18	300.88	-1.32	-52.50
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004979892	0	41	0.0	-41.19	332.74	0.74	-40.45
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004979893	0	38	0.0	-77.06	318.81	-0.13	-77.19
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004979894	0	40	0.0	-73.14	324.29	-0.85	-73.99
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C1N	REAL250004979895	0	37	-1.0	-54.37	310.85	0.48	-53.89
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=CC=C1N	REAL250004979896	0	37	-1.0	-55.50	310.74	0.49	-55.01
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004979897	0	37	-1.0	-50.09	315.47	0.31	-49.78
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004979898	0	41	0.0	-63.86	318.55	0.32	-63.54
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004979899	0	38	-1.0	-55.11	317.96	1.04	-54.07
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004979900	0	38	0.0	-47.80	303.79	-0.87	-48.67
CCCC(C)(N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979901	0	39	-1.0	-46.15	313.81	-1.32	-47.47
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979901	1	40	0.0	-47.38	314.76	-1.07	-48.45
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004979902	0	42	0.0	-66.22	327.72	0.96	-65.26
CC(C)N(C)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004979903	0	35	0.0	-65.90	296.39	-5.31	-71.21
CC(C)N(C)S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004979903	1	34	-1.0	-45.59	293.91	-5.75	-51.34
CC(C)N(C)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004979904	0	40	0.0	-63.30	313.47	-2.49	-65.79
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004979905	0	38	0.0	-41.70	313.34	0.52	-41.18
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004979906	0	41	0.0	-60.15	314.16	-0.89	-61.04
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004979907	0	38	0.0	-52.28	313.21	0.23	-52.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004979908	0	37	-1.0	-45.42	312.44	0.77	-44.65
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979909	0	37	0.0	-39.75	298.84	-0.52	-40.27
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979910	0	40	0.0	-52.36	320.39	0.05	-52.31
COC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CC[NH2+]CC1	REAL250004979911	0	42	0.0	-53.09	319.78	-1.60	-54.69
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979912	0	36	-1.0	-48.85	289.95	-2.13	-50.98
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979912	1	37	0.0	-45.05	293.93	-1.50	-46.55
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004979913	0	37	-1.0	-47.53	312.72	-0.52	-48.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C1=CC=CC=C1	REAL250004979913	1	38	0.0	-43.72	315.98	-0.21	-43.93
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979914	0	37	-1.0	-49.05	319.46	-1.53	-50.58
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979915	0	36	-1.0	-44.79	292.83	-1.80	-46.59
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979915	1	37	0.0	-45.03	293.93	-1.50	-46.53
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979916	0	39	-1.0	-48.21	308.83	-1.18	-49.39
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979916	1	40	0.0	-45.18	311.93	-0.86	-46.04
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004979917	0	38	0.0	-39.81	302.41	-0.10	-39.91
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004979918	0	44	0.0	-68.19	340.82	0.99	-67.20
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CC=CC=C1	REAL250004979919	0	41	0.0	-41.21	336.34	0.60	-40.61
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004979919	1	40	-1.0	-48.53	333.32	0.28	-48.25
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004979920	0	44	0.0	-70.79	340.15	1.05	-69.74
CC(C)N(C)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004979921	0	42	0.0	-69.83	335.11	0.05	-69.78
CCCC(N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979922	0	36	-1.0	-48.18	296.22	-1.99	-50.17
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979922	1	37	0.0	-45.16	299.31	-1.66	-46.82
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004979923	0	32	-1.0	-46.06	281.39	-2.53	-48.59
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004979923	1	33	0.0	-41.05	283.75	-1.19	-42.24
CCCCC(N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979924	0	39	-1.0	-48.17	317.72	-1.21	-49.38
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979924	1	40	0.0	-45.14	320.81	-0.88	-46.02
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004979925	0	37	-1.0	-49.86	312.71	-0.52	-50.38
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1	REAL250004979925	1	38	0.0	-43.64	315.97	-0.20	-43.84
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004979926	0	41	0.0	-50.88	318.48	0.30	-50.58
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004979927	0	41	0.0	-59.26	334.00	0.34	-58.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004979928	0	41	0.0	-54.74	314.60	-0.02	-54.76
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004979929	0	41	0.0	-44.80	314.59	0.21	-44.59
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004979930	0	34	-1.0	-48.01	298.52	-0.19	-48.20
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004979931	0	41	0.0	-77.25	321.49	-0.76	-78.01
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004979932	0	41	0.0	-60.19	314.14	-0.89	-61.08
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979933	0	40	0.0	-42.01	311.23	-1.00	-43.01
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004979934	0	33	-1.0	-51.23	287.95	-1.21	-52.44
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004979935	0	35	-1.0	-46.80	289.75	-3.89	-50.69
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004979936	0	38	0.0	-46.32	300.89	-0.25	-46.57
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004979937	0	39	0.0	-40.53	309.09	-1.77	-42.30
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004979937	1	38	-1.0	-50.10	309.35	-2.94	-53.04
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004979938	0	35	-1.0	-46.37	289.05	-3.94	-50.31
CC(C)N(C)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004979939	0	35	0.0	-62.08	292.78	-2.70	-64.78
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004979940	0	33	-1.0	-56.08	301.59	-3.66	-59.74
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004979940	1	34	0.0	-80.43	305.06	-3.26	-83.69
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004979941	0	40	0.0	-62.92	315.66	-1.24	-64.16
CC(C)N(C)S(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004979942	0	33	-1.0	-46.76	297.43	-1.94	-48.70
CC([NH3+])CCC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979943	0	37	0.0	-64.75	299.27	-1.69	-66.44
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C(C)C)SC(N)=N1	REAL250004979944	0	33	-1.0	-51.27	296.46	-1.52	-52.79
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCC[NH2+]1	REAL250004979945	0	42	0.0	-44.32	330.72	1.36	-42.96
CC(C)N(C)S(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004979946	0	38	-1.0	-58.45	316.13	-3.05	-61.50
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004979947	0	37	0.0	-40.84	292.22	-1.72	-42.56
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004979948	0	35	-1.0	-56.15	301.72	-1.73	-57.88
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004979949	0	35	0.0	-79.83	301.74	-2.04	-81.87
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004979949	1	34	-1.0	-51.55	298.28	-2.44	-53.99
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004979950	0	39	0.0	-44.64	305.93	-0.14	-44.78
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004979951	0	40	0.0	-61.05	313.85	-2.84	-63.89
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004979952	0	42	0.0	-42.53	337.75	-0.69	-43.22
CC(C)N(C)S(=O)(=O)[N-]C(=O)CNCC1CCCO1	REAL250004979952	1	41	-1.0	-50.52	335.09	-2.03	-52.55
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004979953	0	38	0.0	-41.35	302.70	-0.60	-41.95
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004979954	0	34	-1.0	-44.55	294.15	0.12	-44.43
COCC(N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979955	0	34	-1.0	-44.05	289.65	-4.51	-48.56
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979956	0	40	-1.0	-48.89	325.56	0.50	-48.39
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)N(C)C(C)C)C=C1	REAL250004979957	0	40	-1.0	-47.99	334.12	0.16	-47.83
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)F	REAL250004979958	0	34	0.0	-43.28	288.60	-2.06	-45.34
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004979958	1	33	-1.0	-42.81	288.20	-2.44	-45.25
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004979959	0	38	0.0	-70.73	309.96	-0.32	-71.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004979960	0	42	0.0	-46.05	333.99	1.27	-44.78
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(NC2CC2)CCC1	REAL250004979960	1	41	-1.0	-46.52	326.56	0.54	-45.98
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004979961	0	34	-1.0	-57.99	296.46	-1.87	-59.86
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979962	0	37	-1.0	-52.80	309.09	0.38	-52.42
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979963	0	46	0.0	-42.61	325.53	1.58	-41.03
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979964	0	40	0.0	-41.05	320.95	0.41	-40.64
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CCC1	REAL250004979965	0	38	0.0	-47.74	298.60	-0.12	-47.86
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979966	0	37	0.0	-40.46	298.55	-0.53	-40.99
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979967	0	40	0.0	-40.16	320.05	0.22	-39.94
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004979968	0	38	0.0	-38.37	308.53	0.18	-38.19
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004979969	0	33	-1.0	-51.35	299.52	-3.57	-54.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004979970	0	39	0.0	-69.35	312.01	-1.04	-70.39
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004979971	0	41	0.0	-57.56	317.24	0.18	-57.38
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004979972	0	37	0.0	-85.14	318.36	-3.75	-88.89
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004979973	0	38	0.0	-64.52	301.52	-0.34	-64.86
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004979974	0	36	0.0	-63.36	292.13	-1.57	-64.93
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004979974	1	35	-1.0	-50.58	289.78	-2.97	-53.55
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004979975	0	38	0.0	-43.95	299.72	-1.26	-45.21
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004979976	0	39	0.0	-46.09	306.13	-1.92	-48.01
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004979976	1	38	-1.0	-46.24	303.06	-3.28	-49.52
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004979977	0	38	0.0	-44.89	309.25	-0.88	-45.77
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004979977	1	37	-1.0	-48.09	307.79	-1.25	-49.34
CC(C)N(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004979978	0	41	0.0	-65.77	324.74	0.35	-65.42
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004979979	0	39	0.0	-81.65	321.90	1.16	-80.49
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004979980	0	32	-1.0	-54.12	283.70	-3.16	-57.28
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004979981	0	38	0.0	-45.84	305.71	-1.08	-46.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004979981	1	37	-1.0	-48.55	302.67	-1.44	-49.99
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979982	0	37	0.0	-56.52	298.93	-0.65	-57.17
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004979983	0	37	-1.0	-48.43	311.25	0.44	-47.99
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979984	0	37	0.0	-41.12	294.11	-0.58	-41.70
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004979985	0	41	0.0	-48.19	313.64	0.38	-47.81
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004979986	0	33	-1.0	-57.43	288.85	-2.17	-59.60
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004979987	0	38	0.0	-44.36	310.32	-0.02	-44.38
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004979988	0	41	0.0	-55.88	310.92	0.15	-55.73
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004979989	0	37	0.0	-68.57	314.14	-1.97	-70.54
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004979989	1	36	-1.0	-49.53	310.68	-2.37	-51.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004979990	0	41	0.0	-85.03	335.67	0.65	-84.38
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004979991	0	36	-1.0	-56.01	308.96	-1.32	-57.33
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979992	0	42	-1.0	-48.29	335.29	-0.70	-48.99
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004979992	1	43	0.0	-45.38	338.37	-0.37	-45.75
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004979993	0	41	0.0	-55.86	317.59	-0.89	-56.75
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004979994	0	32	-1.0	-42.31	278.51	-2.51	-44.82
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004979994	1	33	0.0	-39.22	281.83	-1.17	-40.39
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004979995	0	38	0.0	-44.06	297.81	-0.36	-44.42
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004979996	0	34	-1.0	-47.84	292.46	-6.62	-54.46
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(N)=O	REAL250004979996	1	35	0.0	-38.84	293.18	-6.27	-45.11
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004979997	0	40	-1.0	-47.61	318.40	-0.92	-48.53
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004979997	1	41	0.0	-51.37	321.53	-0.68	-52.05
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004979998	0	44	0.0	-49.95	329.42	0.03	-49.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004979999	0	39	-1.0	-48.27	309.79	-1.13	-49.40
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004980000	0	39	0.0	-52.15	305.82	-2.82	-54.97
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004980000	1	38	-1.0	-48.19	308.31	-3.26	-51.45
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004980001	0	36	0.0	-39.62	288.15	-3.73	-43.35
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004980002	0	41	0.0	-52.22	315.88	-0.74	-52.96
CC1=NSC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)=C1N	REAL250004980003	0	33	-1.0	-48.08	294.73	-1.89	-49.97
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004980004	0	41	0.0	-59.37	317.26	-0.25	-59.62
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004980005	0	36	-1.0	-42.32	306.17	-3.88	-46.20
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004980005	1	37	0.0	-43.65	309.64	-3.49	-47.14
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004980006	0	44	0.0	-51.39	339.44	-0.23	-51.62
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004980007	0	40	0.0	-74.25	325.20	-2.67	-76.92
COC1CC(N)(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004980008	0	38	-1.0	-46.75	313.31	-2.99	-49.74
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004980009	0	44	0.0	-59.86	328.70	-0.22	-60.08
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)C(C)C)CC(OC)C1	REAL250004980010	0	42	0.0	-51.67	331.99	-1.15	-52.82
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004980011	0	39	0.0	-49.95	310.01	-4.67	-54.62
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004980011	1	38	-1.0	-49.44	306.78	-4.93	-54.37
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004980012	0	44	0.0	-39.02	335.18	0.94	-38.08
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1(C)CC1	REAL250004980013	0	38	0.0	-45.05	304.31	-0.84	-45.89
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004980013	1	37	-1.0	-45.98	305.09	-1.70	-47.68
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004980014	0	36	-1.0	-47.85	295.77	-3.78	-51.63
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004980014	1	37	0.0	-45.47	298.47	-2.55	-48.02
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004980015	0	35	0.0	-46.55	303.79	-1.12	-47.67
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004980016	0	42	0.0	-43.30	316.29	0.54	-42.76
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004980017	0	34	-1.0	-49.17	294.69	-2.51	-51.68
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004980017	1	35	0.0	-52.89	298.15	-2.10	-54.99
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004980018	0	42	0.0	-40.28	323.92	0.81	-39.47
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004980019	0	38	0.0	-51.91	313.30	-0.88	-52.79
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004980019	1	37	-1.0	-46.89	316.45	-1.35	-48.24
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004980020	0	38	-1.0	-46.89	313.31	-3.23	-50.12
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004980021	0	35	0.0	-50.31	296.52	-2.16	-52.47
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=C(CN)C=CO1	REAL250004980021	1	34	-1.0	-49.85	293.33	-2.58	-52.43
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004980022	0	41	0.0	-45.60	314.67	0.18	-45.42
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004980023	0	37	0.0	-52.25	314.03	-2.21	-54.46
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004980023	1	36	-1.0	-46.40	310.82	-2.58	-48.98
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004980024	0	40	0.0	-47.79	307.49	-1.24	-49.03
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004980025	0	42	0.0	-41.24	329.87	0.73	-40.51
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004980026	0	38	0.0	-45.00	306.35	-0.60	-45.60
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004980027	0	41	0.0	-45.44	313.82	0.21	-45.23
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004980028	0	38	0.0	-48.88	314.16	-1.02	-49.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004980028	1	37	-1.0	-44.83	311.20	-1.30	-46.13
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004980029	0	39	0.0	-43.54	310.77	0.41	-43.13
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004980030	0	44	0.0	-49.96	316.35	0.06	-49.90
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004980031	0	42	0.0	-43.89	320.75	0.52	-43.37
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004980032	0	38	0.0	-53.22	301.30	-1.44	-54.66
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004980033	0	42	0.0	-60.91	339.02	-0.05	-60.96
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004980034	0	41	0.0	-37.94	321.87	0.54	-37.40
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1[NH3+]	REAL250004980035	0	42	0.0	-43.17	318.09	0.20	-42.97
CC(C)N(C)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004980036	0	42	0.0	-69.21	321.52	1.25	-67.96
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004980037	0	41	-1.0	-49.15	327.55	-2.19	-51.34
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCO1	REAL250004980037	1	42	0.0	-49.44	328.21	-1.71	-51.15
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004980038	0	42	0.0	-49.56	323.61	-0.17	-49.73
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004980039	0	41	0.0	-41.97	322.32	0.06	-41.91
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004980040	0	41	0.0	-41.08	323.29	0.11	-40.97
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004980041	0	39	0.0	-48.90	310.21	-2.61	-51.51
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004980042	0	36	0.0	-49.41	292.93	-1.38	-50.79
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004980043	0	43	0.0	-69.39	329.62	-0.30	-69.69
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004980044	0	44	0.0	-58.37	333.04	0.88	-57.49
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004980045	0	41	0.0	-46.36	320.78	-0.37	-46.73
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004980045	1	40	-1.0	-49.61	314.14	-0.77	-50.38
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004980046	0	33	-1.0	-42.85	289.86	-2.48	-45.33
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004980047	0	41	0.0	-57.55	317.91	0.33	-57.22
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004980048	0	34	-1.0	-57.35	294.26	-2.44	-59.79
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004980049	0	42	0.0	-44.68	325.94	0.60	-44.08
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004980050	0	41	0.0	-66.95	321.00	-0.86	-67.81
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004980051	0	41	0.0	-41.89	322.36	0.08	-41.81
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004980052	0	37	-1.0	-46.05	310.20	-1.36	-47.41
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004980052	1	38	0.0	-43.62	312.79	-0.11	-43.73
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004980053	0	38	0.0	-61.63	303.99	-1.46	-63.09
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004980054	0	44	0.0	-53.34	336.51	0.18	-53.16
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004980055	0	42	0.0	-59.19	323.06	0.98	-58.21
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004980056	0	42	0.0	-42.99	327.68	1.53	-41.46
CSC(C)C(N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004980057	0	37	-1.0	-46.61	311.72	-1.74	-48.35
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004980058	0	36	0.0	-67.82	297.62	-1.27	-69.09
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004980059	0	38	-1.0	-43.91	313.67	-1.83	-45.74
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004980059	1	39	0.0	-55.50	316.69	-0.52	-56.02
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)N(C)C(C)C)C1	REAL250004980060	0	42	0.0	-47.93	327.08	-1.46	-49.39
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004980061	0	43	0.0	-42.41	333.23	-0.23	-42.64
COC[C@H](N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004980062	0	34	-1.0	-46.02	289.14	-4.44	-50.46
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004980063	0	40	0.0	-42.02	311.23	-1.00	-43.02
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004980064	0	40	0.0	-40.80	308.73	-0.91	-41.71
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004980065	0	41	0.0	-38.41	318.00	0.63	-37.78
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004980066	0	43	0.0	-43.86	333.93	-0.43	-44.29
CC(C)N(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004980067	0	41	0.0	-66.20	317.71	0.34	-65.86
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004980068	0	37	0.0	-42.19	294.58	-1.51	-43.70
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004980069	0	37	0.0	-42.39	295.40	-1.55	-43.94
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004980070	0	33	-1.0	-49.99	302.04	-3.41	-53.40
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004980070	1	34	0.0	-77.69	305.50	-3.01	-80.70
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004980071	0	38	0.0	-68.93	318.28	-2.06	-70.99
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004980071	1	37	-1.0	-48.20	314.82	-2.48	-50.68
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004980072	0	46	0.0	-52.03	345.16	0.41	-51.62
CCOCC(N)C(=O)[N-]S(=O)(=O)N(C)C(C)C	REAL250004980073	0	37	-1.0	-44.21	311.51	-3.53	-47.74
CC(C)N(C)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004980074	0	41	0.0	-55.13	316.09	0.00	-55.13
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004980075	0	39	0.0	-57.61	307.92	-1.06	-58.67
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004980076	0	39	0.0	-68.01	307.08	-0.02	-68.03
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004980077	0	39	0.0	-68.94	314.23	-3.01	-71.95
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004980078	0	42	0.0	-60.39	326.17	-2.38	-62.77
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004980079	0	42	0.0	-60.87	321.83	-0.11	-60.98
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004980080	0	39	0.0	-69.23	306.20	0.31	-68.92
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004980081	0	42	0.0	-56.99	323.94	0.50	-56.49
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004980082	0	38	0.0	-66.38	305.35	-1.47	-67.85
CC(C)N(C)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004980083	0	39	0.0	-69.18	314.33	-0.52	-69.70
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004980084	0	41	0.0	-54.63	318.11	-0.09	-54.72
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004980085	0	42	0.0	-59.05	329.39	-0.40	-59.45
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004980085	1	41	-1.0	-51.02	326.67	-1.62	-52.64
CC(C)N(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004980086	0	42	0.0	-47.08	326.84	-2.03	-49.11
CC(C)N(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004980086	1	41	-1.0	-50.67	322.08	-2.62	-53.29
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(F)(F)C1	REAL250004980087	0	35	0.0	-56.83	292.78	-1.70	-58.53
CC(C)N(C)S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004980087	1	34	-1.0	-41.92	293.40	-1.90	-43.82
CC(N)C(=O)[N-]S(=O)(=O)N1CCC2=C(C=CS2)C1	REAL250004980088	0	32	-1.0	-43.90	287.86	-1.71	-45.61
NOCC(=O)[N-]S(=O)(=O)N1CCC2=C(C=CS2)C1	REAL250004980089	0	30	-1.0	-48.49	280.44	-0.93	-49.42
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC2=C(C=CS2)C1	REAL250004980090	0	33	0.0	-43.27	291.80	-0.02	-43.29
C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCC2=C(C=CS2)C1	REAL250004980091	0	32	-1.0	-43.90	287.87	-1.70	-45.60
C[C@H](N)C(=O)[N-]S(=O)(=O)N1CCC2=C(C=CS2)C1	REAL250004980092	0	32	-1.0	-47.12	287.87	-1.70	-48.82
CC(N)C(=O)[N-]S(=O)(=O)N1C2=CC=CC=C2CCC1C	REAL250004980093	0	38	-1.0	-53.16	308.33	0.26	-52.90
C[NH2+]CC(=O)[N-]S(=O)(=O)N1C2=CC=CC=C2CCC1C	REAL250004980094	0	39	0.0	-45.76	312.56	1.89	-43.87
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1C2=CC=CC=C2CCC1C	REAL250004980095	0	39	0.0	-47.09	307.87	0.99	-46.10
C[C@@H](N)C(=O)[N-]S(=O)(=O)N1C2=CC=CC=C2CCC1C	REAL250004980095	1	38	-1.0	-48.84	304.95	0.60	-48.24
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1C2=CC=CC=C2CCC1C	REAL250004980096	0	39	0.0	-47.55	308.26	0.92	-46.63
C[C@H](N)C(=O)[N-]S(=O)(=O)N1C2=CC=CC=C2CCC1C	REAL250004980096	1	38	-1.0	-51.63	304.65	0.65	-50.98
[NH3+]CCCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980097	0	39	0.0	-66.31	322.93	0.30	-66.01
CC(N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980098	0	35	-1.0	-47.78	297.38	-0.79	-48.57
CC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980099	0	38	-1.0	-48.49	316.36	-0.04	-48.53
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980099	1	39	0.0	-44.82	319.45	0.29	-44.53
NOCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980100	0	33	-1.0	-49.37	290.21	-0.09	-49.46
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980101	0	36	0.0	-43.14	301.62	0.83	-42.31
NC1(C(=O)[N-]S(=O)(=O)N2CCC3=CC=CC=C3C2)CC1	REAL250004980102	0	36	-1.0	-46.60	307.33	0.08	-46.52
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980103	0	39	0.0	-55.64	323.17	1.38	-54.26
CC([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980104	0	39	0.0	-43.70	318.58	0.36	-43.34
C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980105	0	35	-1.0	-47.83	297.39	-0.79	-48.62
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980106	0	39	0.0	-42.11	318.50	1.34	-40.77
C[C@H](N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980107	0	35	-1.0	-47.95	297.40	-0.78	-48.73
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980108	0	39	0.0	-41.63	323.30	1.69	-39.94
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980109	0	39	0.0	-42.13	318.50	1.34	-40.79
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980110	0	39	0.0	-61.67	318.82	0.19	-61.48
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980111	0	39	0.0	-43.73	318.58	0.36	-43.37
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980112	0	39	0.0	-43.24	318.58	0.36	-42.88
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980113	0	38	-1.0	-45.82	317.91	-0.01	-45.83
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980113	1	39	0.0	-44.53	319.44	0.29	-44.24
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980114	0	39	0.0	-42.09	318.50	1.34	-40.75
C[C@H](ON)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980115	0	36	-1.0	-49.30	311.12	0.60	-48.70
C[C@@H](ON)C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980116	0	36	-1.0	-49.30	311.12	0.60	-48.70
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)N1CCC2=CC=CC=C2C1	REAL250004980117	0	37	0.0	-63.27	311.77	0.26	-63.01
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980118	0	42	-1.0	-49.33	337.46	-0.50	-49.83
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980118	1	43	0.0	-46.96	338.52	-0.24	-47.20
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980119	0	42	-1.0	-49.31	337.43	-0.50	-49.81
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980119	1	43	0.0	-48.38	337.53	0.04	-48.34
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980120	0	43	0.0	-44.41	338.96	0.11	-44.30
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980121	0	41	0.0	-43.07	324.47	0.69	-42.38
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980122	0	43	0.0	-44.86	338.96	0.11	-44.75
O=C([N-]S(=O)(=O)CC1CCCCO1)C12CC(C1)C[NH2+]2	REAL250004980123	0	39	0.0	-52.20	314.03	0.43	-51.77
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980124	0	40	-1.0	-52.63	330.64	-0.31	-52.94
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980124	1	41	0.0	-48.56	333.73	0.02	-48.54
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980125	0	41	0.0	-56.78	323.47	0.64	-56.14
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980126	0	40	0.0	-71.40	316.58	-0.68	-72.08
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004980127	0	38	0.0	-51.26	311.50	-1.01	-52.27
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980128	0	40	0.0	-44.01	311.59	-0.64	-44.65
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004980129	0	39	0.0	-83.19	319.17	-0.44	-83.63
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980130	0	41	0.0	-48.61	325.69	0.21	-48.40
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004980131	0	41	0.0	-63.34	329.23	0.70	-62.64
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980132	0	41	0.0	-73.04	328.88	-1.28	-74.32
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004980133	0	41	0.0	-63.94	330.52	-0.21	-64.15
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004980134	0	41	0.0	-74.15	329.39	-0.29	-74.44
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980135	0	41	0.0	-41.56	319.54	-0.06	-41.62
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980136	0	38	0.0	-59.95	308.25	-0.90	-60.85
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004980137	0	39	0.0	-47.17	309.67	0.52	-46.65
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980138	0	39	0.0	-50.81	311.05	-1.14	-51.95
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004980139	0	39	0.0	-44.40	308.09	0.53	-43.87
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CCC[NH2+]1	REAL250004980140	0	38	0.0	-44.73	303.55	0.13	-44.60
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CC[NH2+]CC1	REAL250004980141	0	41	0.0	-69.29	322.94	0.51	-68.78
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)=C1	REAL250004980142	0	37	-1.0	-58.65	315.15	0.63	-58.02
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C=C1	REAL250004980143	0	37	-1.0	-59.32	315.02	0.66	-58.66
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980144	0	37	0.0	-69.47	302.90	-1.30	-70.77
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CCC[NH2+]C1	REAL250004980145	0	41	0.0	-64.82	322.37	0.70	-64.12
CC(N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980146	0	33	-1.0	-48.85	277.65	-2.44	-51.29
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980146	1	34	0.0	-48.53	280.58	-2.04	-50.57
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980147	0	39	-1.0	-53.25	311.17	-1.02	-54.27
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980147	1	40	0.0	-47.76	314.62	-0.69	-48.45
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980148	0	42	-1.0	-53.15	335.45	-0.34	-53.49
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980148	1	43	0.0	-47.15	338.35	-0.04	-47.19
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980149	0	40	0.0	-75.11	324.40	-0.50	-75.61
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980150	0	37	-1.0	-53.58	311.58	-5.48	-59.06
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980151	0	36	-1.0	-48.90	298.74	-1.80	-50.70
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980151	1	37	0.0	-46.97	299.86	-1.49	-48.46
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980152	0	37	-1.0	-54.29	310.34	0.95	-53.34
NOCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980153	0	31	-1.0	-53.96	270.19	-1.81	-55.77
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980154	0	34	0.0	-45.87	281.59	-0.77	-46.64
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980155	0	42	-1.0	-52.95	327.41	-0.39	-53.34
NC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCCC1	REAL250004980156	0	40	-1.0	-51.82	319.85	-0.63	-52.45
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCCC1	REAL250004980156	1	41	0.0	-54.23	322.51	-0.17	-54.40
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980157	0	43	0.0	-77.07	345.90	0.28	-76.79
NC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004980158	0	34	-1.0	-51.10	287.30	-1.50	-52.60
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980159	0	37	0.0	-58.75	303.14	-0.21	-58.96
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004980160	0	39	0.0	-45.67	313.88	0.77	-44.90
CC(N)(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CC1	REAL250004980161	0	40	-1.0	-53.42	323.54	-0.30	-53.72
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CC1	REAL250004980161	1	41	0.0	-52.39	324.43	0.07	-52.32
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980162	0	37	0.0	-45.73	298.55	-1.27	-47.00
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980163	0	42	-1.0	-50.90	335.16	-0.23	-51.13
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980163	1	43	0.0	-51.43	336.36	0.07	-51.36
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CC[NH2+]C1	REAL250004980164	0	38	0.0	-57.94	304.06	-0.25	-58.19
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980165	0	38	0.0	-69.11	318.81	-4.23	-73.34
NCC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980165	1	37	-1.0	-49.74	315.52	-4.63	-54.37
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980166	0	41	0.0	-44.25	335.40	1.45	-42.80
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980167	0	41	0.0	-55.18	335.27	1.16	-54.02
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980168	0	40	0.0	-42.50	320.44	0.59	-41.91
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980169	0	43	0.0	-55.40	342.00	1.17	-54.23
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980170	0	38	0.0	-42.37	313.71	0.60	-41.77
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980171	0	33	-1.0	-51.98	277.82	-2.55	-54.53
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980171	1	34	0.0	-48.45	281.05	-2.24	-50.69
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@H]1CCCC[NH2+]1	REAL250004980172	0	41	0.0	-43.00	322.47	0.98	-42.02
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980173	0	37	0.0	-44.73	298.93	-0.44	-45.17
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980174	0	39	-1.0	-48.95	314.86	-0.85	-49.80
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980174	1	40	0.0	-47.99	315.07	-0.88	-48.87
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1CCC[NH2+]1	REAL250004980175	0	38	0.0	-44.78	303.58	0.14	-44.64
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1CCCC[NH2+]1	REAL250004980176	0	41	0.0	-43.11	322.47	0.98	-42.13
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980177	0	33	-1.0	-51.90	277.81	-2.56	-54.46
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980177	1	34	0.0	-48.68	281.42	-2.30	-50.98
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980178	0	39	-1.0	-52.45	312.91	-0.89	-53.34
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980178	1	40	0.0	-47.71	314.68	-0.89	-48.60
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980179	0	42	-1.0	-49.12	332.95	-0.21	-49.33
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980179	1	43	0.0	-47.34	333.99	0.09	-47.25
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004980180	0	39	0.0	-73.82	316.96	0.55	-73.27
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980181	0	41	0.0	-42.59	324.24	0.75	-41.84
O=C([N-]S(=O)(=O)CC1CCCCO1)C1C[NH2+]CCO1	REAL250004980182	0	39	0.0	-67.87	314.55	-0.59	-68.46
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CNCCO1	REAL250004980182	1	38	-1.0	-55.44	311.38	-1.95	-57.39
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980183	0	37	0.0	-44.44	303.27	0.08	-44.36
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004980184	0	38	0.0	-69.61	307.76	-0.87	-70.48
CCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980185	0	39	-1.0	-49.30	319.78	-0.84	-50.14
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980185	1	40	0.0	-47.80	320.91	-0.54	-48.34
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CSCN1	REAL250004980186	0	35	-1.0	-47.31	302.07	-1.45	-48.76
O=C([N-]S(=O)(=O)CC1CCCCO1)C1CSC[NH2+]1	REAL250004980186	1	36	0.0	-43.69	305.34	-0.04	-43.73
COCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980187	0	40	-1.0	-53.71	330.00	-2.57	-56.28
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980187	1	41	0.0	-50.08	333.09	-2.24	-52.32
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980188	0	37	0.0	-44.81	298.47	-0.24	-45.05
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980189	0	42	-1.0	-52.60	339.33	-0.09	-52.69
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980189	1	43	0.0	-47.81	342.41	0.24	-47.57
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980190	0	37	0.0	-64.41	298.80	-1.40	-65.81
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC[NH2+]C1	REAL250004980191	0	41	0.0	-58.98	323.02	0.43	-58.55
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980192	0	37	0.0	-45.14	299.01	-1.46	-46.60
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980193	0	37	0.0	-45.63	299.01	-1.46	-47.09
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980194	0	43	0.0	-44.23	333.66	0.05	-44.18
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C=N1	REAL250004980195	0	36	-1.0	-55.84	310.01	-0.26	-56.10
NC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCC1	REAL250004980196	0	37	-1.0	-51.38	303.19	-1.03	-52.41
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCC1	REAL250004980196	1	38	0.0	-55.35	304.62	-0.77	-56.12
O=C([N-]S(=O)(=O)CC1CCCCO1)C1COCCN1	REAL250004980197	0	38	-1.0	-50.83	310.65	-2.80	-53.63
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCC[NH2+]1	REAL250004980198	0	41	0.0	-49.62	323.38	0.51	-49.11
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1COCCN1	REAL250004980199	0	38	-1.0	-50.71	310.65	-2.80	-53.51
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980200	0	38	0.0	-65.37	315.20	-1.74	-67.11
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980201	0	43	0.0	-66.56	337.26	-0.12	-66.68
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980202	0	40	0.0	-68.17	320.87	-0.56	-68.73
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980203	0	40	0.0	-62.73	313.47	-1.01	-63.74
O=C([N-]S(=O)(=O)CC1CCCCO1)C1(F)CC[NH2+]C1	REAL250004980204	0	38	0.0	-59.78	310.41	-0.03	-59.81
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980205	0	36	-1.0	-52.39	296.79	-1.82	-54.21
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980205	1	37	0.0	-47.27	299.87	-1.49	-48.76
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CC1	REAL250004980206	0	41	0.0	-43.59	324.76	0.29	-43.30
COCC(N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980207	0	37	-1.0	-50.40	310.74	-3.31	-53.71
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980208	0	43	0.0	-72.23	327.85	-0.16	-72.39
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C[NH2+]C1	REAL250004980209	0	38	0.0	-52.59	306.86	-0.38	-52.97
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980210	0	38	0.0	-66.38	314.29	-2.18	-68.56
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980211	0	36	0.0	-46.50	309.02	0.58	-45.92
C#CCNCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980211	1	35	-1.0	-52.81	306.04	-0.79	-53.60
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980212	0	43	0.0	-43.86	342.56	1.52	-42.34
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCC1	REAL250004980213	0	41	0.0	-51.61	321.09	0.94	-50.67
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980214	0	40	0.0	-43.16	320.15	0.60	-42.56
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980215	0	43	0.0	-42.83	341.65	1.36	-41.47
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980216	0	41	0.0	-41.13	332.35	1.12	-40.01
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980217	0	41	0.0	-67.92	324.09	0.69	-67.23
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1C[NH2+]CCO1	REAL250004980218	0	39	0.0	-67.35	314.56	-0.59	-67.94
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1CNCCO1	REAL250004980218	1	38	-1.0	-55.39	311.84	-2.15	-57.54
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)=N1	REAL250004980219	0	36	-1.0	-60.14	311.05	-0.37	-60.51
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCCO2)CCC1	REAL250004980220	0	41	0.0	-46.74	323.82	-0.35	-47.09
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980221	0	40	-1.0	-52.46	329.84	-0.32	-52.78
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980221	1	41	0.0	-46.46	332.97	0.01	-46.45
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@H]1C[NH2+]CCO1	REAL250004980222	0	39	0.0	-67.15	315.00	-0.79	-67.94
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@H]1CNCCO1	REAL250004980222	1	38	-1.0	-55.63	311.37	-1.95	-57.58
NC(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CCC1	REAL250004980223	0	40	-1.0	-49.68	325.21	-0.52	-50.20
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CCC1	REAL250004980223	1	41	0.0	-48.01	327.75	-0.16	-48.17
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980224	0	40	0.0	-59.50	320.54	0.47	-59.03
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980225	0	40	0.0	-43.75	315.72	0.51	-43.24
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004980226	0	38	0.0	-68.96	308.23	-1.07	-70.03
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980227	0	40	0.0	-65.61	315.08	-0.77	-66.38
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCCO2)N=C1	REAL250004980228	0	36	-1.0	-61.82	310.91	-1.23	-63.05
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980229	0	43	0.0	-69.91	346.14	1.37	-68.54
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1CSCN1	REAL250004980230	0	35	-1.0	-50.60	303.00	-1.40	-52.00
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@@H]1CSC[NH2+]1	REAL250004980230	1	36	0.0	-42.39	306.02	-0.21	-42.60
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980231	0	41	0.0	-45.94	325.09	0.66	-45.28
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980232	0	37	-1.0	-52.08	314.52	-5.69	-57.77
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980233	0	39	0.0	-41.87	310.60	-2.64	-44.51
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980234	0	41	0.0	-43.69	331.91	-2.33	-46.02
NC(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CC1	REAL250004980235	0	37	-1.0	-50.02	309.61	-1.09	-51.11
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CC1	REAL250004980235	1	38	0.0	-47.69	310.56	-0.60	-48.29
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980236	0	40	0.0	-71.07	320.08	-0.78	-71.85
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980237	0	37	0.0	-44.76	298.93	-0.44	-45.20
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004980238	0	38	0.0	-52.78	309.20	0.70	-52.08
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980239	0	42	-1.0	-52.40	339.78	-0.28	-52.68
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980239	1	43	0.0	-47.67	342.87	0.05	-47.62
NC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)=CC=N1	REAL250004980240	0	36	-1.0	-54.40	310.38	-0.25	-54.65
CC1(C(N)C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004980241	0	40	-1.0	-52.62	320.02	-0.15	-52.77
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004980242	0	41	0.0	-70.19	324.59	-0.48	-70.67
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CC[NH2+]C1	REAL250004980243	0	36	0.0	-69.46	299.08	-0.36	-69.82
O=C([N-]S(=O)(=O)CC1CCCCO1)C1=CCC[NH2+]C1	REAL250004980244	0	39	0.0	-68.99	314.25	0.55	-68.44
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980245	0	37	-1.0	-52.29	310.59	-1.12	-53.41
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980245	1	38	0.0	-47.00	312.66	-0.76	-47.76
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980246	0	37	-1.0	-55.02	304.03	-4.81	-59.83
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980247	0	37	-1.0	-55.02	304.03	-4.81	-59.83
O=C([N-]S(=O)(=O)CC1CCCCO1)[C@H]1CCC[NH2+]C1	REAL250004980248	0	41	0.0	-60.86	322.96	0.48	-60.38
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980249	0	38	0.0	-78.04	325.93	-0.72	-78.76
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CC1	REAL250004980250	0	41	0.0	-43.95	328.95	0.09	-43.86
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1CCCCO1)C1CC1	REAL250004980251	0	41	0.0	-43.42	328.94	0.09	-43.33
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980252	0	42	-1.0	-54.10	326.49	-0.53	-54.63
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980252	1	43	0.0	-51.35	329.11	-0.12	-51.47
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980253	0	41	0.0	-70.87	336.15	-1.90	-72.77
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980254	0	41	0.0	-70.60	331.84	-0.09	-70.69
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C1	REAL250004980255	0	41	0.0	-73.36	328.99	-0.36	-73.72
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CCC1	REAL250004980256	0	41	0.0	-57.26	323.18	-0.29	-57.55
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980257	0	43	0.0	-67.28	339.32	0.25	-67.03
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CCCCO2)CC1	REAL250004980258	0	41	0.0	-67.21	330.26	-0.04	-67.25
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980259	0	40	0.0	-56.35	324.83	0.64	-55.71
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980260	0	40	-1.0	-51.67	329.20	-2.60	-54.27
NC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC=CC1	REAL250004980261	0	38	-1.0	-51.63	311.67	-0.52	-52.15
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC=CC1	REAL250004980261	1	39	0.0	-53.69	315.36	-0.29	-53.98
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980262	0	37	0.0	-69.66	309.37	-1.25	-70.91
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980263	0	41	0.0	-55.82	337.62	1.19	-54.63
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980264	0	34	-1.0	-55.38	290.84	-1.28	-56.66
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980265	0	41	0.0	-63.60	324.50	-0.55	-64.15
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCCCO3)C[C@@H]12	REAL250004980266	0	39	0.0	-70.72	320.47	-0.35	-71.07
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980267	0	34	-1.0	-53.87	291.55	-1.29	-55.16
NOCCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980268	0	37	-1.0	-53.86	312.64	-1.26	-55.12
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980269	0	37	-1.0	-50.36	311.19	-3.50	-53.86
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980270	0	43	0.0	-43.29	331.21	-0.03	-43.32
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980271	0	43	0.0	-42.86	331.61	-0.05	-42.91
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980272	0	37	-1.0	-56.14	306.55	-0.36	-56.50
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980273	0	40	0.0	-44.24	317.46	-0.65	-44.89
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980274	0	40	0.0	-44.71	317.46	-0.65	-45.36
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980275	0	41	0.0	-57.55	323.93	-0.31	-57.86
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980276	0	33	-1.0	-47.92	284.07	-2.50	-50.42
CCOCC(N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980277	0	40	-1.0	-48.51	333.11	-2.40	-50.91
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980278	0	39	-1.0	-49.12	320.24	-1.03	-50.15
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980278	1	40	0.0	-47.74	321.37	-0.73	-48.47
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980279	0	40	0.0	-72.63	325.24	-0.72	-73.35
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980280	0	41	0.0	-48.07	324.29	-0.20	-48.27
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250004980281	0	35	0.0	-66.44	291.76	-1.33	-67.77
CC1(C(=O)[N-]S(=O)(=O)CC2CCCCO2)CC([NH3+])C1	REAL250004980282	0	41	0.0	-68.99	326.97	-0.35	-69.34
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CCCCO3)C[C@H]12	REAL250004980283	0	39	0.0	-79.82	318.77	-0.12	-79.94
O=C([N-]S(=O)(=O)CC1CCCCO1)C1C=CC[NH2+]C1	REAL250004980284	0	39	0.0	-61.42	314.00	0.55	-60.87
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCCO2)C[NH2+]1	REAL250004980285	0	41	0.0	-61.41	325.39	0.42	-60.99
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004980286	0	46	0.0	-66.31	372.30	1.08	-65.23
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004980287	0	43	0.0	-46.00	350.37	0.26	-45.74
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C(C)N	REAL250004980287	1	42	-1.0	-48.50	347.06	-0.06	-48.56
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250004980288	0	46	0.0	-44.42	368.82	1.07	-43.35
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@@H](N)CC	REAL250004980288	1	45	-1.0	-45.54	367.69	0.77	-44.77
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)CON	REAL250004980289	0	40	-1.0	-49.97	339.59	0.70	-49.27
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250004980290	0	43	0.0	-43.02	350.99	1.62	-41.40
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC1	REAL250004980291	0	44	0.0	-51.43	359.57	1.15	-50.28
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004980291	1	43	-1.0	-48.67	356.30	0.86	-47.81
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250004980292	0	46	0.0	-55.71	372.54	2.17	-53.54
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004980293	0	46	0.0	-43.06	367.95	1.15	-41.91
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004980294	0	43	0.0	-45.77	349.98	0.33	-45.44
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004980294	1	42	-1.0	-45.18	347.05	-0.06	-45.24
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250004980295	0	46	0.0	-41.99	367.87	2.13	-39.86
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004980296	0	43	0.0	-45.99	350.37	0.26	-45.73
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004980296	1	42	-1.0	-48.31	346.77	0.00	-48.31
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C[NH2+]CC	REAL250004980297	0	46	0.0	-41.65	372.68	2.47	-39.18
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250004980298	0	46	0.0	-42.00	367.86	2.12	-39.88
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004980299	0	46	0.0	-61.46	368.19	0.98	-60.48
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004980300	0	46	0.0	-43.05	367.95	1.15	-41.90
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004980301	0	46	0.0	-43.17	367.96	1.15	-42.02
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250004980302	0	46	0.0	-44.47	368.82	1.07	-43.40
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@H](N)CC	REAL250004980302	1	45	-1.0	-48.90	365.73	0.74	-48.16
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250004980303	0	46	0.0	-41.96	367.87	2.12	-39.84
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004980304	0	43	-1.0	-51.41	359.79	1.41	-50.00
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004980305	0	43	-1.0	-51.34	359.80	1.40	-49.94
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004980306	0	42	-1.0	-44.24	353.00	0.08	-44.16
CCCCN(CCCC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004980307	0	44	0.0	-63.14	361.15	1.04	-62.10
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980308	0	42	0.0	-69.25	345.85	2.40	-66.85
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)CC1	REAL250004980309	0	40	0.0	-49.75	340.30	2.27	-47.48
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980310	0	42	0.0	-42.76	344.23	2.34	-40.42
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980311	0	40	0.0	-58.19	337.06	2.37	-55.82
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1CCC[NH2+]1	REAL250004980312	0	40	0.0	-42.96	333.53	3.22	-39.74
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980313	0	39	0.0	-67.36	332.17	1.79	-65.57
CC(N)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980314	0	35	-1.0	-49.65	306.93	0.65	-49.00
CC([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980314	1	36	0.0	-47.39	310.23	0.97	-46.42
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980315	0	41	-1.0	-46.52	343.67	2.42	-44.10
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980315	1	42	0.0	-46.00	344.79	2.73	-43.27
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980316	0	42	0.0	-72.82	353.67	2.58	-70.24
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980317	0	38	-1.0	-50.01	325.60	1.45	-48.56
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980317	1	39	0.0	-45.84	328.68	1.78	-44.06
NOCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980318	0	33	-1.0	-51.55	299.45	1.28	-50.27
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980319	0	36	0.0	-44.46	310.86	2.32	-42.14
NC1(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)CC1	REAL250004980320	0	36	-1.0	-50.22	316.17	1.57	-48.65
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980321	0	39	0.0	-56.83	332.41	2.87	-53.96
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980322	0	39	0.0	-43.97	327.82	1.82	-42.15
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1CC[NH2+]C1	REAL250004980323	0	40	0.0	-56.08	332.92	3.00	-53.08
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980324	0	42	0.0	-41.04	349.71	3.67	-37.37
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980325	0	40	0.0	-40.97	342.52	3.88	-37.09
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980326	0	35	-1.0	-49.67	306.93	0.65	-49.02
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980326	1	36	0.0	-47.10	309.85	1.04	-46.06
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980327	0	39	0.0	-43.40	327.74	2.85	-40.55
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980328	0	41	-1.0	-49.97	341.70	2.40	-47.57
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980328	1	42	0.0	-46.46	343.89	2.39	-44.07
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)[C@@H]1CCC[NH2+]1	REAL250004980329	0	40	0.0	-43.16	332.85	3.21	-39.95
C[C@H](N)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980330	0	35	-1.0	-49.56	306.64	0.72	-48.84
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980330	1	36	0.0	-47.10	309.86	1.04	-46.06
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980331	0	41	-1.0	-49.99	341.74	2.39	-47.60
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980331	1	42	0.0	-46.00	344.80	2.73	-43.27
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980332	0	39	0.0	-42.93	332.54	3.17	-39.76
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)C1	REAL250004980333	0	40	0.0	-67.26	336.98	2.20	-65.06
CCCC(N)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980334	0	41	-1.0	-46.61	349.05	2.25	-44.36
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980334	1	42	0.0	-46.16	350.18	2.55	-43.61
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980335	0	39	0.0	-43.39	327.74	2.85	-40.54
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980336	0	39	0.0	-62.60	328.06	1.68	-60.92
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980337	0	39	0.0	-44.00	327.82	1.82	-42.18
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980338	0	39	0.0	-44.02	327.83	1.82	-42.20
NC1(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)CCC1	REAL250004980339	0	39	-1.0	-51.45	331.07	2.06	-49.39
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)CCC1	REAL250004980339	1	40	0.0	-53.95	333.89	2.31	-51.64
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980340	0	42	0.0	-66.22	350.14	2.52	-63.70
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980341	0	42	0.0	-41.64	343.09	2.39	-39.25
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980342	0	38	-1.0	-50.02	325.60	1.45	-48.57
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980342	1	39	0.0	-45.82	328.68	1.78	-44.04
CC1(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)C[NH2+]C1	REAL250004980343	0	40	0.0	-56.17	335.43	2.72	-53.45
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980344	0	38	0.0	-45.01	338.29	3.66	-41.35
C#CCNCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980344	1	37	-1.0	-50.18	335.31	2.29	-47.89
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980345	0	42	0.0	-41.60	349.42	3.69	-37.91
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980346	0	42	0.0	-57.60	349.80	3.55	-54.05
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980347	0	42	0.0	-42.22	344.99	3.59	-38.63
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)C1	REAL250004980348	0	40	0.0	-67.31	337.04	2.20	-65.11
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980349	0	42	0.0	-63.66	344.35	2.31	-61.35
NC(C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1)C1CC1	REAL250004980350	0	39	-1.0	-50.57	333.06	2.39	-48.18
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1)C1CC1	REAL250004980350	1	40	0.0	-46.08	339.38	2.67	-43.41
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980351	0	42	0.0	-68.97	349.34	2.30	-66.67
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980352	0	39	0.0	-43.43	327.74	2.84	-40.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCC2=CC=CC=C2)CC1	REAL250004980353	0	40	0.0	-51.19	340.65	3.33	-47.86
O=C([N-]S(=O)(=O)CCCC1=CC=CC=C1)C1=CC[NH2+]C1	REAL250004980354	0	38	0.0	-67.88	327.87	2.93	-64.95
C=CCC(N)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980355	0	39	-1.0	-46.39	340.87	2.00	-44.39
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980355	1	40	0.0	-43.61	343.00	2.30	-41.31
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980356	0	42	0.0	-54.41	354.09	3.72	-50.69
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980357	0	36	-1.0	-52.96	319.67	1.99	-50.97
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980358	0	36	-1.0	-51.53	320.36	1.99	-49.54
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980359	0	42	0.0	-42.99	346.27	2.62	-40.37
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980360	0	42	0.0	-42.99	346.27	2.62	-40.37
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980361	0	35	-1.0	-43.50	313.41	0.79	-42.71
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980362	0	41	-1.0	-46.63	349.05	2.25	-44.38
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980362	1	42	0.0	-46.16	350.18	2.55	-43.61
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC1=CC=CC=C1	REAL250004980363	0	37	0.0	-64.49	321.02	1.75	-62.74
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004980364	0	47	0.0	-46.39	362.20	2.14	-44.25
CCCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004980365	0	40	-1.0	-48.36	325.83	0.47	-47.89
CCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004980365	1	41	0.0	-43.60	328.93	0.79	-42.81
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004980366	0	40	-1.0	-48.61	326.35	0.49	-48.12
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004980366	1	41	0.0	-43.63	328.93	0.79	-42.84
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC	REAL250004980367	0	41	0.0	-41.36	329.37	1.14	-40.22
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004980368	0	39	0.0	-39.97	314.88	1.73	-38.24
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC	REAL250004980369	0	41	0.0	-41.37	329.37	1.14	-40.23
CCCCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004980370	0	43	0.0	-73.16	335.35	1.83	-71.33
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004980371	0	42	0.0	-37.52	331.30	2.52	-35.00
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004980372	0	40	0.0	-72.16	325.69	1.24	-70.92
CCCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004980373	0	42	0.0	-48.51	328.28	2.37	-46.14
CCCCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004980374	0	40	0.0	-48.35	319.46	2.03	-46.32
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004980375	0	35	-1.0	-52.38	306.82	0.52	-51.86
CCCCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004980376	0	37	0.0	-48.80	304.94	1.23	-47.57
CCCCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004980377	0	40	0.0	-47.04	319.94	1.83	-45.21
CCCCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004980378	0	43	0.0	-65.89	336.87	2.77	-63.12
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCCCC	REAL250004980379	0	38	-1.0	-44.72	323.45	0.57	-44.15
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC	REAL250004980379	1	39	0.0	-45.12	324.58	0.86	-44.26
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCCC	REAL250004980380	0	44	0.0	-41.43	350.86	1.92	-39.51
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004980381	0	36	0.0	-81.99	322.89	0.92	-81.07
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCCC	REAL250004980382	0	44	0.0	-41.46	350.86	1.92	-39.54
CCCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004980383	0	42	0.0	-59.46	337.69	2.53	-56.93
CCCCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004980384	0	40	0.0	-39.61	330.92	2.27	-37.34
CCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004980385	0	39	0.0	-56.01	310.58	1.31	-54.70
CCCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004980386	0	40	0.0	-73.08	319.56	2.38	-70.70
CCCCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004980387	0	38	0.0	-67.50	307.44	0.16	-67.34
CCCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004980388	0	44	0.0	-49.90	337.62	0.92	-48.98
CCCCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004980389	0	45	0.0	-40.80	338.25	1.61	-39.19
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004980390	0	42	0.0	-59.66	331.56	1.67	-57.99
CCCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004980391	0	41	-1.0	-47.68	345.93	3.16	-44.52
CCCCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004980392	0	43	0.0	-52.14	345.78	0.81	-51.33
CCCCCS(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004980393	0	41	-1.0	-49.06	352.93	1.31	-47.75
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004980393	1	42	0.0	-55.73	354.07	1.61	-54.12
CCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004980394	0	38	0.0	-40.46	302.45	0.20	-40.26
CCCCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004980395	0	37	0.0	-79.35	309.57	0.59	-78.76
CCCCCS(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004980396	0	39	-1.0	-45.12	327.59	-1.61	-46.73
CCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004980397	0	39	0.0	-45.09	316.43	1.02	-44.07
CCCCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004980398	0	44	0.0	-44.16	337.77	1.10	-43.06
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004980399	0	47	0.0	-41.42	345.37	2.19	-39.23
CCCCCS(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004980400	0	38	-1.0	-49.83	329.57	0.49	-49.34
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004980400	1	39	0.0	-50.71	332.66	0.82	-49.89
CCCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004980401	0	42	0.0	-67.41	330.26	1.15	-66.26
CCCCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004980402	0	43	0.0	-50.60	340.27	2.79	-47.81
CCCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004980403	0	42	0.0	-46.06	328.94	2.84	-43.22
CCCCCS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004980404	0	39	0.0	-59.43	319.64	1.74	-57.69
CCCCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004980405	0	36	0.0	-77.24	314.51	-0.07	-77.31
CCCCCS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004980405	1	35	-1.0	-53.52	311.05	-0.47	-53.99
CCCCCS(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004980406	0	35	-1.0	-48.09	301.69	0.01	-48.08
CCCCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004980407	0	42	0.0	-75.32	359.96	1.71	-73.61
CCCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004980408	0	39	0.0	-68.90	319.94	-0.52	-69.42
CCCCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004980409	0	39	0.0	-58.46	320.54	0.74	-57.72
CCCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004980410	0	40	0.0	-83.35	330.67	1.31	-82.04
CCCCCS(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004980411	0	42	-1.0	-50.33	337.79	1.57	-48.76
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004980411	1	43	0.0	-52.81	341.04	1.84	-50.97
CCCCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004980412	0	41	0.0	-82.03	342.13	2.96	-79.07
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004980413	0	47	0.0	-48.08	353.79	1.92	-46.16
CCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004980414	0	42	0.0	-56.20	334.56	2.21	-53.99
CCCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004980415	0	39	0.0	-70.50	319.80	0.74	-69.76
CCCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004980416	0	39	0.0	-62.83	318.47	1.55	-61.28
CCCCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004980417	0	40	0.0	-50.99	322.19	-1.25	-52.24
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004980418	0	41	-1.0	-44.39	344.24	-0.82	-45.21
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004980419	0	39	0.0	-39.33	310.43	0.76	-38.57
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004980420	0	42	0.0	-67.66	333.95	1.19	-66.47
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004980421	0	42	0.0	-45.79	323.08	1.17	-44.62
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004980422	0	42	0.0	-56.84	327.44	0.97	-55.87
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004980423	0	45	0.0	-46.39	340.19	1.73	-44.66
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004980424	0	42	0.0	-68.79	334.82	1.24	-67.55
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004980425	0	42	0.0	-63.19	334.34	2.25	-60.94
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004980426	0	38	-1.0	-50.75	323.74	2.15	-48.60
CCCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004980427	0	41	0.0	-58.93	324.84	2.30	-56.63
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004980428	0	43	0.0	-37.13	346.44	3.12	-34.01
CCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004980429	0	43	0.0	-42.21	337.82	2.37	-39.84
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004980430	0	43	0.0	-47.82	346.53	0.61	-47.21
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004980431	0	40	0.0	-63.98	321.20	0.13	-63.85
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004980432	0	37	0.0	-43.80	300.41	1.36	-42.44
CCCCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004980433	0	43	0.0	-71.48	348.18	2.90	-68.58
CCCCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004980434	0	41	0.0	-56.17	328.64	0.05	-56.12
CCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004980435	0	43	0.0	-57.29	331.91	0.28	-57.01
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004980436	0	37	0.0	-47.00	301.53	-0.11	-47.11
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CCCCC	REAL250004980437	0	35	-1.0	-46.44	317.04	0.29	-46.15
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004980438	0	39	0.0	-80.33	332.10	0.58	-79.75
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(CN)O1	REAL250004980438	1	38	-1.0	-51.99	328.63	0.18	-51.81
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004980439	0	39	0.0	-45.90	326.36	0.02	-45.88
CCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004980440	0	42	0.0	-52.71	347.36	3.03	-49.68
CCCCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004980441	0	43	0.0	-58.53	345.36	2.80	-55.73
CCCCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004980442	0	34	-1.0	-54.71	301.65	-4.02	-58.73
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004980442	1	35	0.0	-55.75	305.11	-3.62	-59.37
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004980443	0	36	0.0	-58.13	310.13	0.25	-57.88
CCCCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004980444	0	43	0.0	-57.26	335.09	2.48	-54.78
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCCCC	REAL250004980445	0	43	0.0	-53.80	349.09	2.76	-51.04
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004980446	0	45	0.0	-67.94	341.03	1.70	-66.24
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004980447	0	37	0.0	-41.44	299.17	1.36	-40.08
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004980448	0	42	0.0	-53.17	334.84	2.09	-51.08
CCCCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004980449	0	40	0.0	-35.10	310.44	2.77	-32.33
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004980450	0	40	0.0	-58.70	313.85	1.60	-57.10
CCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004980451	0	40	0.0	-47.63	320.21	2.33	-45.30
CCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004980452	0	39	0.0	-65.46	313.36	1.55	-63.91
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004980453	0	35	-1.0	-54.27	305.55	1.68	-52.59
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004980454	0	35	-1.0	-54.88	305.42	1.69	-53.19
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004980455	0	39	0.0	-86.63	331.27	1.85	-84.78
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004980456	0	39	0.0	-60.79	313.22	1.51	-59.28
CCCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004980457	0	41	-1.0	-48.59	346.60	2.21	-46.38
CCCCCS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004980458	0	37	-1.0	-45.14	304.00	-0.16	-45.30
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004980458	1	38	0.0	-44.14	306.39	0.48	-43.66
CCCCCS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004980459	0	40	-1.0	-48.32	325.83	0.47	-47.85
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004980459	1	41	0.0	-43.60	328.93	0.79	-42.81
CCCCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004980460	0	38	0.0	-71.05	315.26	0.34	-70.71
CCCCCS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004980461	0	35	-1.0	-49.51	302.44	-4.64	-54.15
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004980462	0	35	-1.0	-50.02	300.83	1.97	-48.05
CCCCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004980463	0	44	0.0	-41.70	346.01	2.85	-38.85
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004980464	0	38	-1.0	-47.37	325.16	1.45	-45.92
CCCCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004980465	0	44	0.0	-75.38	358.26	1.90	-73.48
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004980466	0	40	-1.0	-45.03	319.77	0.66	-44.37
CCCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004980467	0	38	-1.0	-50.67	310.15	0.42	-50.25
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004980467	1	39	0.0	-51.81	314.17	0.61	-51.20
CCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004980468	0	42	0.0	-40.21	346.02	2.62	-37.59
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004980469	0	39	0.0	-76.52	331.27	1.84	-74.68
CCCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004980470	0	41	0.0	-73.02	336.76	1.12	-71.90
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004980471	0	38	-1.0	-54.79	323.31	2.44	-52.35
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004980472	0	38	-1.0	-55.86	323.20	2.46	-53.40
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004980473	0	38	-1.0	-50.14	327.93	2.27	-47.87
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004980474	0	38	-1.0	-50.17	327.93	2.26	-47.91
CCCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004980475	0	42	0.0	-63.11	331.01	2.24	-60.87
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004980476	0	37	0.0	-41.95	304.49	1.60	-40.35
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004980477	0	39	-1.0	-55.34	330.42	3.00	-52.34
CCCCCS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004980478	0	38	-1.0	-49.90	312.63	0.75	-49.15
CCCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004980478	1	39	0.0	-49.43	314.84	1.10	-48.33
CCCCCS(=O)(=O)[N-]C(=O)C(C)(N)CCC	REAL250004980479	0	40	-1.0	-49.31	324.86	0.54	-48.77
CCCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])CCC	REAL250004980479	1	41	0.0	-47.97	327.22	0.91	-47.06
CCCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004980480	0	43	0.0	-65.39	340.18	2.87	-62.52
CCCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004980481	0	36	0.0	-65.41	309.67	-3.39	-68.80
CCCCCS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004980481	1	35	-1.0	-45.54	306.38	-3.79	-49.33
CCCCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004980482	0	41	0.0	-62.75	326.75	-0.60	-63.35
CCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004980483	0	39	0.0	-41.01	325.81	2.48	-38.53
CCCCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004980484	0	42	0.0	-59.36	327.45	1.00	-58.36
CCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004980485	0	39	0.0	-51.65	325.67	2.19	-49.46
CCCCCS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004980486	0	38	-1.0	-45.62	325.73	2.69	-42.93
CCCCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004980487	0	38	0.0	-39.20	311.30	1.44	-37.76
CCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004980488	0	41	0.0	-51.72	332.85	2.01	-49.71
CCCCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004980489	0	43	0.0	-51.76	332.24	0.32	-51.44
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004980490	0	39	0.0	-39.64	313.33	1.81	-37.83
CCCCCS(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004980491	0	38	-1.0	-49.05	331.92	0.43	-48.62
CCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004980491	1	39	0.0	-47.35	335.01	0.77	-46.58
CCCCCS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004980492	0	37	-1.0	-45.20	304.37	-0.15	-45.35
CCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004980492	1	38	0.0	-44.55	305.49	0.15	-44.40
CCCCCS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004980493	0	38	-1.0	-47.41	325.18	1.44	-45.97
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004980494	0	39	0.0	-39.74	313.32	1.81	-37.93
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004980495	0	38	-1.0	-45.55	333.88	0.46	-45.09
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004980495	1	39	0.0	-47.34	335.01	0.77	-46.57
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004980496	0	37	-1.0	-48.78	302.04	-0.18	-48.96
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004980496	1	38	0.0	-44.13	306.39	0.47	-43.66
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC	REAL250004980497	0	40	-1.0	-48.13	321.30	0.80	-47.33
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004980497	1	41	0.0	-44.28	324.40	1.12	-43.16
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004980498	0	37	0.0	-70.24	307.25	1.59	-68.65
CCCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004980499	0	39	0.0	-38.83	314.88	1.85	-36.98
CCCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004980500	0	45	0.0	-68.04	353.28	2.95	-65.09
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004980501	0	37	0.0	-63.89	305.41	0.24	-63.65
CCCCCS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004980501	1	36	-1.0	-51.10	302.24	-1.12	-52.22
CCCCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004980502	0	41	-1.0	-45.67	348.92	2.24	-43.43
CCCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004980503	0	45	0.0	-70.65	353.44	2.98	-67.67
CCCCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004980504	0	43	0.0	-69.89	347.57	1.89	-68.00
CCCCCS(=O)(=O)[N-]C(=O)C(N)CCC	REAL250004980505	0	37	-1.0	-44.78	310.64	0.00	-44.78
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC	REAL250004980505	1	38	0.0	-44.29	311.77	0.30	-43.99
CCCCCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004980506	0	33	-1.0	-43.07	292.93	-0.62	-43.69
CCCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004980506	1	34	0.0	-40.44	296.21	0.79	-39.65
CCCCCS(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250004980507	0	38	-1.0	-45.70	322.81	-1.71	-47.41
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004980507	1	39	0.0	-46.54	323.95	-1.40	-47.94
CCCCCS(=O)(=O)[N-]C(=O)C(N)CCCC	REAL250004980508	0	40	-1.0	-44.76	332.14	0.79	-43.97
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC	REAL250004980508	1	41	0.0	-44.29	333.27	1.08	-43.21
CCCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004980509	0	38	-1.0	-47.41	325.17	1.44	-45.97
CCCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004980510	0	42	0.0	-49.86	330.95	2.22	-47.64
CCCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004980511	0	42	0.0	-59.29	347.29	2.26	-57.03
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004980512	0	42	0.0	-53.73	327.07	1.90	-51.83
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004980513	0	42	0.0	-43.50	327.05	2.15	-41.35
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004980514	0	39	0.0	-55.38	313.89	1.26	-54.12
CCCCCS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004980515	0	42	0.0	-50.09	328.48	2.54	-47.55
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004980516	0	35	-1.0	-48.46	310.98	1.79	-46.67
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004980517	0	42	0.0	-76.92	333.96	1.20	-75.72
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004980518	0	42	0.0	-59.31	327.43	1.00	-58.31
CCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004980519	0	41	0.0	-39.81	321.61	0.99	-38.82
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004980520	0	34	-1.0	-51.56	300.41	0.77	-50.79
CCCCCS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004980521	0	36	-1.0	-46.89	302.21	-1.92	-48.81
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004980522	0	39	0.0	-46.83	313.36	1.72	-45.11
CCCCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004980523	0	40	0.0	-39.73	322.38	0.12	-39.61
CCCCCS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004980523	1	39	-1.0	-50.10	321.82	-0.98	-51.08
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004980524	0	36	-1.0	-46.38	301.50	-1.97	-48.35
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004980525	0	31	-1.0	-51.78	291.85	-0.17	-51.95
CCCCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004980526	0	36	0.0	-61.82	306.06	-0.90	-62.72
CCCCCS(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004980527	0	34	-1.0	-53.75	314.06	-1.67	-55.42
CCCCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004980527	1	35	0.0	-80.52	317.52	-1.27	-81.79
CCCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004980528	0	41	0.0	-62.63	328.21	0.75	-61.88
CCCCCS(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004980529	0	34	-1.0	-46.88	309.90	0.03	-46.85
CCCCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004980530	0	38	0.0	-64.47	311.73	0.28	-64.19
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(N)S1	REAL250004980531	0	34	-1.0	-51.32	308.92	0.41	-50.91
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004980532	0	42	0.0	-42.94	352.60	1.60	-41.34
C=CCC1(C(=O)[N-]S(=O)(=O)CCCCC)CCC[NH2+]1	REAL250004980533	0	43	0.0	-44.66	343.18	3.32	-41.34
CCCCCS(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004980534	0	39	-1.0	-58.49	328.60	-1.09	-59.58
CCCCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004980535	0	42	0.0	-38.61	325.04	2.30	-36.31
CCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004980536	0	38	0.0	-40.18	304.62	0.14	-40.04
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004980537	0	36	-1.0	-56.36	314.18	0.07	-56.29
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004980538	0	36	0.0	-79.97	314.20	-0.06	-80.03
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004980538	1	35	-1.0	-53.38	310.74	-0.46	-53.84
CCCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004980539	0	40	0.0	-44.63	318.39	1.84	-42.79
CCCCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004980540	0	36	0.0	-56.36	301.28	0.80	-55.56
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004980541	0	41	0.0	-60.88	326.32	-0.91	-61.79
CCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004980542	0	43	0.0	-41.93	350.21	1.27	-40.66
CCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004980543	0	39	0.0	-40.22	315.16	1.32	-38.90
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004980544	0	35	-1.0	-44.65	306.61	2.04	-42.61
CCCCCS(=O)(=O)[N-]C(=O)C(N)COC	REAL250004980545	0	35	-1.0	-43.99	302.11	-2.54	-46.53
CCCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1C	REAL250004980546	0	41	-1.0	-49.14	338.03	2.47	-46.67
CCCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(C)C=C1	REAL250004980547	0	41	-1.0	-50.23	346.58	2.12	-48.11
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004980548	0	40	0.0	-58.96	325.30	1.91	-57.05
CCCCCS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004980549	0	34	-1.0	-44.12	300.59	-0.34	-44.46
CCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004980550	0	41	0.0	-68.18	318.71	0.68	-67.50
CCCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004980551	0	40	0.0	-58.97	327.32	2.11	-56.86
CCCCCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004980552	0	36	0.0	-62.65	304.69	-1.15	-63.80
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004980553	0	39	0.0	-70.97	322.43	1.62	-69.35
CCCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004980554	0	43	0.0	-46.45	347.31	3.19	-43.26
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004980555	0	37	0.0	-69.22	321.61	-0.95	-70.17
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004980555	1	36	-1.0	-45.53	318.15	-1.35	-46.88
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004980556	0	35	-1.0	-48.08	305.73	0.64	-47.44
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004980557	0	35	-1.0	-58.06	308.92	0.12	-57.94
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004980558	0	38	-1.0	-52.82	321.55	2.30	-50.52
CCCCCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004980559	0	47	0.0	-38.96	360.64	3.21	-35.75
CCCCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004980560	0	43	0.0	-54.93	347.10	0.52	-54.41
CCCCCS(=O)(=O)[N-]C(=O)C(N)CC(C)CC	REAL250004980561	0	43	-1.0	-48.40	344.05	1.14	-47.26
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004980561	1	44	0.0	-43.58	347.16	1.46	-42.12
CCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004980562	0	41	0.0	-40.45	333.42	2.36	-38.09
CCCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004980563	0	39	0.0	-48.35	311.89	1.80	-46.55
CCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]CC	REAL250004980564	0	38	0.0	-39.78	311.02	1.43	-38.35
CCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]CCC	REAL250004980565	0	41	0.0	-39.44	332.52	2.19	-37.25
CCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004980566	0	39	0.0	-37.76	321.00	2.15	-35.61
CCCCCS(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004980567	0	34	-1.0	-53.81	312.81	-1.64	-55.45
CCCCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004980568	0	40	0.0	-68.96	325.29	0.81	-68.15
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004980569	0	42	0.0	-56.65	329.71	2.11	-54.54
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004980570	0	38	0.0	-84.59	330.83	-1.76	-86.35
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004980571	0	39	0.0	-63.95	314.77	1.55	-62.40
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004980572	0	37	0.0	-63.91	305.41	0.24	-63.67
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004980572	1	36	-1.0	-51.20	302.23	-1.12	-52.32
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004980573	0	34	-1.0	-55.77	301.45	0.66	-55.11
CCCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004980574	0	39	0.0	-42.94	313.01	0.63	-42.31
CCCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004980575	0	40	0.0	-44.89	319.42	0.00	-44.89
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004980575	1	39	-1.0	-45.75	316.34	-1.36	-47.11
CCCCCS(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004980576	0	39	-1.0	-51.08	329.87	2.68	-48.40
CCCCCS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004980577	0	38	-1.0	-48.13	320.25	0.71	-47.42
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004980577	1	39	0.0	-44.02	321.71	1.09	-42.93
CCCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004980578	0	42	0.0	-65.37	337.20	2.32	-63.05
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004980579	0	40	0.0	-81.39	334.36	3.12	-78.27
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004980580	0	33	-1.0	-54.12	296.17	-1.21	-55.33
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CCCCC	REAL250004980581	0	41	-1.0	-47.94	343.00	1.32	-46.62
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC	REAL250004980581	1	42	0.0	-44.81	346.09	1.64	-43.17
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004980582	0	37	0.0	-63.89	305.41	0.24	-63.65
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004980582	1	36	-1.0	-51.24	302.23	-1.12	-52.36
CCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004980583	0	44	0.0	-39.76	337.93	1.37	-38.39
CCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004980584	0	42	0.0	-54.86	326.99	2.00	-52.86
CCCCCS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004980585	0	38	-1.0	-48.56	315.13	0.53	-48.03
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004980585	1	39	0.0	-44.96	318.18	0.88	-44.08
CCCCCS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004980586	0	38	0.0	-55.87	311.40	1.31	-54.56
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004980587	0	38	-1.0	-48.45	324.54	2.36	-46.09
CCCCCS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250004980588	0	38	0.0	-40.33	306.57	1.35	-38.98
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004980589	0	39	-1.0	-55.67	330.44	2.99	-52.68
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004980590	0	42	0.0	-48.51	326.11	2.31	-46.20
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004980591	0	38	0.0	-61.85	305.94	0.06	-61.79
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004980592	0	34	-1.0	-57.38	301.31	-0.20	-57.58
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004980593	0	39	0.0	-42.92	322.78	1.88	-41.04
CCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004980594	0	42	0.0	-69.57	324.66	2.00	-67.57
CCCCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004980595	0	42	0.0	-40.48	334.65	2.34	-38.14
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004980596	0	42	0.0	-54.54	324.36	2.08	-52.46
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004980597	0	38	0.0	-68.25	326.61	0.00	-68.25
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004980597	1	37	-1.0	-48.89	323.14	-0.40	-49.29
CCCCCS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004980598	0	41	0.0	-65.98	337.00	2.21	-63.77
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004980599	0	42	0.0	-85.43	348.95	2.57	-82.86
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004980600	0	39	-1.0	-54.23	328.38	2.94	-51.29
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004980601	0	37	-1.0	-56.02	321.42	0.64	-55.38
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC)=C1	REAL250004980602	0	38	-1.0	-54.36	325.45	2.60	-51.76
CCCCCS(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004980603	0	43	-1.0	-48.32	347.75	1.27	-47.05
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004980603	1	44	0.0	-44.40	350.84	1.60	-42.80
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004980604	0	42	0.0	-55.62	330.05	1.04	-54.58
CCCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004980605	0	43	0.0	-60.81	329.64	2.36	-58.45
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004980606	0	44	0.0	-39.77	337.93	1.37	-38.40
CCCCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004980607	0	45	0.0	-38.66	354.99	2.86	-35.80
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004980608	0	33	-1.0	-42.38	291.73	-0.58	-42.96
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004980608	1	34	0.0	-39.35	296.43	0.82	-38.53
CCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004980609	0	39	0.0	-43.32	310.27	1.60	-41.72
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004980610	0	35	-1.0	-49.53	302.45	-4.64	-54.17
CCCCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004980611	0	41	-1.0	-47.95	330.87	1.04	-46.91
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004980611	1	42	0.0	-51.75	334.03	1.28	-50.47
CCCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004980612	0	44	-1.0	-47.94	341.78	1.75	-46.19
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004980612	1	45	0.0	-50.47	342.71	1.94	-48.53
CCCCCS(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004980613	0	40	-1.0	-48.23	322.25	0.79	-47.44
CCCCCS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004980614	0	39	-1.0	-43.34	323.26	-1.38	-44.72
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004980614	1	40	0.0	-44.92	325.00	-1.06	-45.98
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004980615	0	44	0.0	-41.06	342.53	1.52	-39.54
CCCCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004980616	0	45	0.0	-57.74	353.51	3.23	-54.51
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004980617	0	42	0.0	-89.16	352.78	2.63	-86.53
CCCCCS(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC	REAL250004980618	0	40	-1.0	-49.15	344.60	0.04	-49.11
CCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004980618	1	41	0.0	-54.13	345.74	0.34	-53.79
CCCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004980619	0	37	-1.0	-46.63	320.23	-0.75	-47.38
CCCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004980620	0	45	0.0	-63.40	353.14	2.06	-61.34
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004980621	0	37	0.0	-39.42	301.53	-1.86	-41.28
CCCCCS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004980622	0	37	-1.0	-48.29	309.84	-1.43	-49.72
CCCCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004980622	1	38	0.0	-42.98	301.48	0.16	-42.82
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004980623	0	39	0.0	-40.13	322.31	-1.30	-41.43
CCCCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004980624	0	40	0.0	-58.74	322.10	2.29	-56.45
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004980625	0	41	0.0	-43.27	341.02	0.42	-42.85
CCCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004980626	0	41	-1.0	-50.04	326.24	0.90	-49.14
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004980626	1	42	0.0	-52.73	328.34	1.21	-51.52
CCCCCS(=O)(=O)[N-]C(=O)C1=C(N)C(C)=NS1	REAL250004980627	0	34	-1.0	-48.13	307.20	0.06	-48.07
CCCCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004980628	0	42	0.0	-59.02	329.72	1.72	-57.30
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004980629	0	38	0.0	-43.14	322.10	-1.54	-44.68
CCCCCS(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004980629	1	37	-1.0	-43.14	318.62	-1.93	-45.07
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004980630	0	45	0.0	-61.14	338.35	2.27	-58.87
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004980631	0	38	0.0	-75.62	326.29	0.03	-75.59
CCCCCS(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004980632	0	34	-1.0	-40.93	305.86	-0.21	-41.14
CCCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004980633	0	43	0.0	-54.81	339.97	0.00	-54.81
CCCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004980634	0	45	0.0	-57.75	353.51	3.23	-54.52
CCCCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004980635	0	44	-1.0	-45.61	342.64	1.32	-44.29
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004980635	1	45	0.0	-51.65	351.90	1.70	-49.95
CCCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004980636	0	41	0.0	-74.02	337.66	-0.70	-74.72
CCCCCS(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004980637	0	39	-1.0	-44.84	326.01	-1.24	-46.08
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004980637	1	40	0.0	-55.44	329.41	-0.96	-56.40
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004980638	0	45	0.0	-58.17	341.13	1.66	-56.51
CCCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004980639	0	45	0.0	-53.03	351.32	2.16	-50.87
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004980640	0	39	0.0	-62.66	326.08	1.59	-61.07
CCCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004980641	0	40	0.0	-75.27	326.05	-0.09	-75.36
CCCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004980642	0	40	-1.0	-48.55	342.16	0.86	-47.69
CCCCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004980643	0	38	0.0	-67.25	310.93	0.06	-67.19
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004980644	0	43	0.0	-59.74	338.67	2.38	-57.36
CCCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004980645	0	42	0.0	-59.13	337.80	2.46	-56.67
CCCCCS(=O)(=O)[N-]C(=O)[C@H](N)CCCC	REAL250004980646	0	40	-1.0	-44.78	332.14	0.79	-43.99
CCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCCC	REAL250004980646	1	41	0.0	-44.28	333.27	1.08	-43.20
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004980647	0	40	-1.0	-44.71	343.87	0.47	-44.24
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004980648	0	34	-1.0	-50.21	300.79	0.78	-49.43
CCCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004980649	0	43	0.0	-68.91	342.37	-0.60	-69.51
CCCCCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004980650	0	45	0.0	-56.91	352.33	2.72	-54.19
CCCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004980651	0	43	0.0	-52.44	345.28	0.78	-51.66
CCCCCS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004980652	0	39	-1.0	-51.05	321.37	-2.96	-54.01
CCCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004980652	1	40	0.0	-50.51	323.29	-2.76	-53.27
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004980653	0	45	0.0	-38.35	347.64	2.91	-35.44
CCCCCS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004980654	0	38	-1.0	-48.99	316.25	0.27	-48.72
CCCCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004980655	0	38	0.0	-46.09	311.76	-0.62	-46.71
CCCCCS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004980655	1	37	-1.0	-48.05	308.23	-1.81	-49.86
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004980656	0	39	0.0	-66.61	315.01	0.54	-66.07
CCCCCS(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004980657	0	37	-1.0	-45.43	323.87	1.07	-44.36
CCCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004980658	0	37	0.0	-65.39	304.66	1.58	-63.81
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004980659	0	35	-1.0	-46.80	296.39	-3.73	-50.53
CCCCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004980660	0	43	0.0	-81.15	335.91	1.52	-79.63
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004980661	0	35	-1.0	-46.80	296.39	-3.73	-50.53
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004980662	0	39	0.0	-57.23	313.37	1.51	-55.72
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004980663	0	36	0.0	-45.31	316.25	0.80	-44.51
CCCCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004980664	0	40	0.0	-68.95	330.82	1.16	-67.79
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004980665	0	43	0.0	-60.10	343.67	2.75	-57.35
CCCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004980666	0	43	0.0	-43.27	329.58	2.47	-40.80
CCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004980667	0	43	0.0	-58.30	338.04	1.31	-56.99
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004980668	0	36	0.0	-51.70	310.61	-0.17	-51.87
CCCCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004980668	1	35	-1.0	-49.13	307.15	-0.57	-49.70
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004980669	0	43	0.0	-39.59	337.52	2.77	-36.82
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004980670	0	42	0.0	-61.17	334.07	2.13	-59.04
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004980671	0	45	0.0	-73.20	344.60	1.65	-71.55
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004980672	0	43	0.0	-38.12	346.65	3.07	-35.05
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)N=C1C	REAL250004980673	0	36	-1.0	-46.11	312.04	1.77	-44.34
CCCCCS(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004980674	0	38	-1.0	-43.23	329.81	0.62	-42.61
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004980674	1	39	0.0	-50.73	325.76	1.08	-49.65
CCCCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004980675	0	39	-1.0	-48.46	323.73	-0.85	-49.31
CCCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004980675	1	40	0.0	-48.71	329.02	-1.00	-49.71
CCCCCS(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004980676	0	42	-1.0	-48.37	338.06	-0.51	-48.88
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004980676	1	43	0.0	-46.24	342.79	-0.25	-46.49
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004980677	0	42	0.0	-42.33	323.50	2.26	-40.07
CCCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004980678	0	40	0.0	-38.99	328.39	1.08	-37.91
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004980679	0	42	0.0	-61.16	334.06	2.13	-59.03
CCCCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004980680	0	36	0.0	-74.06	316.79	0.12	-73.94
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004980681	0	39	0.0	-40.21	315.16	1.32	-38.89
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004980682	0	39	0.0	-40.21	315.66	1.31	-38.90
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004980683	0	39	0.0	-39.84	320.82	1.85	-37.99
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCCCC)C[NH2+]C1	REAL250004980684	0	40	0.0	-59.02	328.00	1.47	-57.55
CCCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004980685	0	45	0.0	-60.16	348.94	2.51	-57.65
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004980686	0	42	0.0	-42.04	328.16	2.34	-39.70
CCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004980687	0	36	0.0	-49.06	308.98	-0.23	-49.29
CCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004980688	0	42	0.0	-39.29	334.64	2.31	-36.98
CCCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004980689	0	38	0.0	-51.76	326.47	-0.28	-52.04
CCCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004980689	1	37	-1.0	-46.96	323.28	-0.64	-47.60
CCCCCS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004980690	0	40	-1.0	-49.69	317.50	0.35	-49.34
CCCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004980690	1	41	0.0	-48.16	319.83	0.70	-47.46
CCCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004980691	0	43	0.0	-40.59	342.33	2.69	-37.90
CCCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004980692	0	39	0.0	-52.73	319.13	1.61	-51.12
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004980693	0	42	0.0	-44.58	327.12	2.09	-42.49
CCCCCS(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004980694	0	38	-1.0	-53.55	324.43	0.67	-52.88
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004980694	1	39	0.0	-49.52	327.44	0.89	-48.63
CCCCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004980695	0	39	0.0	-66.94	327.02	-1.06	-68.00
CCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004980696	0	40	0.0	-42.77	323.23	2.38	-40.39
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004980697	0	45	0.0	-81.13	352.22	1.95	-79.18
CCCCCS(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004980698	0	44	-1.0	-47.42	334.44	2.20	-45.22
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004980698	1	45	0.0	-49.12	328.51	1.96	-47.16
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004980699	0	43	0.0	-44.97	330.01	2.63	-42.34
CCCCCS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004980700	0	35	-1.0	-53.81	308.68	-0.31	-54.12
CCCCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004980701	0	40	0.0	-67.93	330.64	1.14	-66.79
CCCCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004980702	0	39	0.0	-66.75	322.70	0.76	-65.99
CCCCCS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004980703	0	42	0.0	-72.15	341.58	1.52	-70.63
CCCCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004980704	0	39	0.0	-69.20	319.40	0.67	-68.53
CCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004980705	0	39	0.0	-53.11	314.59	0.49	-52.62
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004980706	0	37	-1.0	-43.30	320.22	-0.65	-43.95
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004980706	1	38	0.0	-38.31	323.42	-0.32	-38.63
CCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004980707	0	43	0.0	-61.05	351.48	1.93	-59.12
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004980708	0	42	0.0	-37.38	334.33	2.51	-34.87
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004980709	0	43	0.0	-43.48	330.19	2.18	-41.30
CCCCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004980710	0	43	0.0	-70.00	333.99	3.23	-66.77
CCCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004980711	0	42	-1.0	-49.00	340.83	-0.26	-49.26
CCCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004980712	0	43	0.0	-56.62	343.75	2.60	-54.02
CCCCCS(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250004980713	0	41	0.0	-63.36	330.18	1.09	-62.27
CCCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004980714	0	39	0.0	-63.68	320.66	0.99	-62.69
CCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC	REAL250004980715	0	38	0.0	-52.64	315.69	1.48	-51.16
CCCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004980716	0	42	-1.0	-50.95	334.32	1.67	-49.28
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004980716	1	43	0.0	-50.21	336.90	1.75	-48.46
CCCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004980717	0	42	0.0	-76.92	353.65	2.43	-74.49
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004980718	0	42	0.0	-67.66	333.95	1.19	-66.47
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004980719	0	38	-1.0	-50.80	317.67	-1.62	-52.42
CCCCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004980720	0	42	0.0	-65.05	333.80	2.00	-63.05
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004980721	0	42	0.0	-40.51	335.75	2.04	-38.47
CCCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004980722	0	42	0.0	-40.43	335.74	2.06	-38.37
CCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004980723	0	40	0.0	-49.31	323.49	-0.68	-49.99
CCCCCS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004980724	0	36	-1.0	-47.17	302.80	0.28	-46.89
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004980724	1	37	0.0	-50.17	306.22	0.54	-49.63
CCCCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004980725	0	35	0.0	-66.14	300.23	-0.41	-66.55
CCCCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004980726	0	44	0.0	-68.44	342.09	1.67	-66.77
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004980727	0	45	0.0	-57.56	345.51	2.81	-54.75
CCCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004980728	0	41	-1.0	-49.42	326.60	1.19	-48.23
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004980728	1	42	0.0	-45.41	333.25	1.61	-43.80
CCCCCS(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004980729	0	44	-1.0	-49.31	356.07	1.62	-47.69
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004980729	1	45	0.0	-45.21	358.45	1.96	-43.25
CCCCCS(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004980730	0	34	-1.0	-43.53	303.14	-0.55	-44.08
CCCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004980731	0	42	0.0	-48.06	331.86	1.98	-46.08
CCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004980732	0	35	-1.0	-56.98	306.72	-0.49	-57.47
CCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004980733	0	43	0.0	-43.68	338.41	2.56	-41.12
CCCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004980734	0	42	0.0	-66.04	334.24	1.05	-64.99
CCCCCS(=O)(=O)[N-]C(=O)C(N)CCOC(C)C	REAL250004980735	0	44	-1.0	-45.85	364.95	0.01	-45.84
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004980735	1	45	0.0	-46.57	366.08	0.32	-46.25
CCCCCS(=O)(=O)[N-]C(=O)C(N)CCOCC	REAL250004980736	0	41	-1.0	-49.18	342.72	-0.77	-49.95
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004980736	1	42	0.0	-46.48	345.80	-0.44	-46.92
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004980737	0	42	0.0	-41.36	335.63	2.00	-39.36
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004980738	0	40	0.0	-68.37	327.62	-1.05	-69.42
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCC	REAL250004980739	0	39	0.0	-52.14	328.49	2.03	-50.11
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004980740	0	42	0.0	-65.69	331.00	2.22	-63.47
CCCCCS(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004980741	0	43	-1.0	-50.09	337.69	1.24	-48.85
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004980741	1	44	0.0	-42.02	339.64	1.56	-40.46
CCCCCS(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004980742	0	38	-1.0	-46.10	322.26	0.36	-45.74
CCCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004980743	0	39	0.0	-42.75	325.25	1.86	-40.89
CCCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004980743	1	38	-1.0	-45.84	322.13	0.57	-45.27
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004980744	0	42	0.0	-67.68	333.95	1.19	-66.49
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004980745	0	43	0.0	-73.61	342.73	0.48	-73.13
CCCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004980746	0	38	-1.0	-48.35	326.75	-1.07	-49.42
CCCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004980747	0	42	0.0	-62.18	335.13	2.27	-59.91
CCCCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004980748	0	45	0.0	-76.73	344.10	1.66	-75.07
CCCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004980749	0	41	-1.0	-51.60	341.32	1.82	-49.78
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004980750	0	38	0.0	-82.31	327.20	-0.06	-82.37
CCCCCS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004980751	0	34	-1.0	-52.24	305.23	-1.23	-53.47
CCCCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004980751	1	35	0.0	-82.40	308.70	-0.83	-83.23
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004980752	0	39	0.0	-60.17	316.12	0.47	-59.70
CCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004980753	0	45	0.0	-54.14	349.79	2.07	-52.07
CCCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004980754	0	43	0.0	-60.09	336.36	2.90	-57.19
CCCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004980755	0	43	0.0	-70.51	339.94	0.67	-69.84
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004980756	0	43	0.0	-42.52	326.20	1.85	-40.67
CCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004980757	0	43	0.0	-42.46	340.83	3.53	-38.93
CCCCCS(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004980758	0	38	-1.0	-46.44	324.19	0.22	-46.22
CCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004980759	0	37	0.0	-67.40	310.88	0.68	-66.72
CCCCCS(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004980760	0	39	-1.0	-43.77	326.18	0.14	-43.63
CCCCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004980760	1	40	0.0	-54.46	329.13	1.46	-53.00
CCCCCS(=O)(=O)[N-]C(=O)CCCON	REAL250004980761	0	35	-1.0	-49.33	303.50	-0.42	-49.75
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004980762	0	43	0.0	-63.60	345.70	0.52	-63.08
CCCCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004980763	0	43	0.0	-71.86	346.75	-0.34	-72.20
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004980764	0	44	0.0	-41.37	346.52	1.65	-39.72
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004980765	0	40	0.0	-47.74	319.67	0.74	-47.00
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004980765	1	39	-1.0	-46.17	316.62	-0.59	-46.76
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004980766	0	36	0.0	-68.71	312.95	-1.93	-70.64
CCCCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004980766	1	36	0.0	-84.95	312.85	-1.93	-86.88
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004980766	1	35	-1.0	-47.24	309.48	-2.34	-49.58
CCCCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004980767	0	42	0.0	-37.51	331.30	2.52	-34.99
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004980768	0	43	0.0	-68.12	337.15	2.41	-65.71
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250004980769	0	35	-1.0	-43.98	302.11	-2.54	-46.52
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004980770	0	41	0.0	-39.80	321.61	0.99	-38.81
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004980771	0	41	0.0	-41.18	324.52	0.89	-40.29
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004980772	0	42	0.0	-37.48	331.29	2.52	-34.96
CCCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004980773	0	40	0.0	-47.66	326.89	1.75	-45.91
CCCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004980774	0	34	-1.0	-48.25	312.12	-0.77	-49.02
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004980775	0	44	0.0	-41.40	346.52	1.65	-39.75
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004980776	0	42	0.0	-49.87	330.95	2.22	-47.65
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004980777	0	35	-1.0	-51.60	297.41	0.48	-51.12
CCCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004980778	0	40	0.0	-66.33	324.17	2.05	-64.28
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004980779	0	43	0.0	-56.15	344.21	2.39	-53.76
CCCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004980780	0	45	0.0	-42.49	339.18	3.35	-39.14
CCCCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004980781	0	43	0.0	-44.43	341.32	3.15	-41.28
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004980782	0	40	0.0	-43.86	314.29	-1.13	-44.99
CCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004980783	0	38	0.0	-41.29	307.86	0.38	-40.91
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004980784	0	38	0.0	-41.27	307.86	0.38	-40.89
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004980785	0	39	0.0	-50.28	315.52	0.50	-49.78
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004980786	0	45	0.0	-67.35	345.84	2.29	-65.06
CCCCCS(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004980787	0	42	-1.0	-46.55	338.25	1.67	-44.88
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004980787	1	43	0.0	-45.96	340.19	2.26	-43.70
CCCCCS(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004980788	0	39	-1.0	-40.59	317.24	1.95	-38.64
CCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004980788	1	40	0.0	-43.33	320.34	2.23	-41.10
CCCCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004980789	0	38	0.0	-73.75	316.83	-1.64	-75.39
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CSCC	REAL250004980790	0	38	-1.0	-44.01	334.08	0.58	-43.43
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004980791	0	35	-1.0	-58.17	309.15	1.77	-56.40
CCCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004980792	0	43	0.0	-63.74	336.06	2.43	-61.31
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004980793	0	34	-1.0	-49.56	314.50	-1.44	-51.00
CCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004980793	1	35	0.0	-77.92	317.96	-1.04	-78.96
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004980794	0	39	0.0	-69.05	330.75	-0.08	-69.13
CCCCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004980794	1	38	-1.0	-49.20	327.28	-0.48	-49.68
CCCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004980795	0	47	0.0	-53.33	357.62	2.37	-50.96
CCCCCS(=O)(=O)[N-]C(=O)C(N)COCC	REAL250004980796	0	38	-1.0	-46.21	323.45	-1.51	-47.72
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004980797	0	38	-1.0	-54.52	327.80	-0.32	-54.84
CCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004980797	1	38	-1.0	-47.07	328.48	-0.27	-47.34
CCCCCS(=O)(=O)[N-]C(=O)[C@H](N)CCC	REAL250004980798	0	37	-1.0	-48.14	308.69	-0.03	-48.17
CCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC	REAL250004980798	1	38	0.0	-44.33	311.77	0.30	-44.03
CCCCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004980799	0	42	0.0	-53.95	329.38	1.85	-52.10
CCCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004980800	0	38	0.0	-67.42	311.86	0.16	-67.26
CCCCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004980801	0	38	0.0	-85.65	330.21	-0.06	-85.71
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004980802	0	39	0.0	-48.14	315.58	0.99	-47.15
CCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004980803	0	41	0.0	-41.79	340.93	0.82	-40.97
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004980804	0	40	0.0	-57.25	321.34	0.84	-56.41
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004980805	0	40	0.0	-70.88	320.54	1.92	-68.96
CCCCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004980806	0	40	0.0	-68.60	326.70	-1.06	-69.66
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004980807	0	43	0.0	-59.07	339.45	-0.46	-59.53
CCCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004980808	0	43	0.0	-59.88	335.14	1.81	-58.07
CCCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004980809	0	40	0.0	-69.00	319.49	2.24	-66.76
CCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004980810	0	43	0.0	-55.94	336.40	2.46	-53.48
CCCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004980811	0	39	0.0	-67.07	317.19	0.46	-66.61
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004980812	0	40	0.0	-68.47	327.61	1.37	-67.10
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004980813	0	41	0.0	-45.15	325.08	-0.08	-45.23
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004980814	0	43	0.0	-64.43	340.42	1.55	-62.88
CCCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004980815	0	36	-1.0	-54.35	313.74	-0.36	-54.71
CCCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004980815	1	37	0.0	-69.96	317.22	1.15	-68.81
CCCCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004980816	0	43	0.0	-67.29	342.62	1.82	-65.47
CCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004980817	0	42	0.0	-53.83	330.58	1.87	-51.96
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004980818	0	43	0.0	-59.52	341.85	1.45	-58.07
CCCCCS(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004980818	1	42	-1.0	-51.48	339.14	0.23	-51.25
CCCCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004980819	0	42	0.0	-65.77	335.38	1.10	-64.67
CCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004980820	0	40	0.0	-54.54	320.61	1.87	-52.67
CCCCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004980821	0	43	0.0	-70.58	330.11	2.65	-67.93
CCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004980822	0	40	0.0	-55.20	325.20	1.94	-53.26
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004980823	0	45	0.0	-59.03	351.71	2.45	-56.58
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004980824	0	39	0.0	-75.45	322.32	0.68	-74.77
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004980825	0	39	0.0	-68.93	325.07	0.76	-68.17
CCCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004980826	0	37	0.0	-75.94	309.63	0.71	-75.23
CCCCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004980827	0	43	0.0	-51.68	335.37	1.64	-50.04
CCCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004980828	0	42	-1.0	-50.46	334.54	-0.66	-51.12
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004980828	1	43	0.0	-46.22	339.31	-0.06	-46.28
CCCCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004980829	0	37	0.0	-57.72	304.84	1.39	-56.33
CCCCCS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004980830	0	35	-1.0	-42.30	306.69	0.03	-42.27
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004980831	0	39	-1.0	-46.88	319.29	-0.89	-47.77
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004980831	1	40	0.0	-39.15	321.79	0.38	-38.77
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004980832	0	40	0.0	-40.75	317.19	2.03	-38.72
CCCCCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004980833	0	43	0.0	-42.87	346.49	0.73	-42.14
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250004980834	0	43	0.0	-41.12	349.91	0.90	-40.22
CCCCCS(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004980835	0	42	-1.0	-49.28	339.48	1.83	-47.45
CCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004980835	1	43	0.0	-48.38	338.01	2.39	-45.99
CCCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004980836	0	39	0.0	-81.09	335.83	-0.25	-81.34
CCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004980837	0	39	0.0	-57.73	315.82	1.47	-56.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)C=C1	REAL250004980838	0	41	-1.0	-47.52	342.81	1.39	-46.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C=C1	REAL250004980838	1	42	0.0	-45.58	344.16	1.68	-43.90
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)C=C1	REAL250004980839	0	41	-1.0	-47.53	342.81	1.39	-46.14
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C=C1	REAL250004980839	1	42	0.0	-45.44	343.89	1.67	-43.77
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980840	0	42	0.0	-43.65	344.33	2.06	-41.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=C1	REAL250004980841	0	40	0.0	-42.17	329.84	2.64	-39.53
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980842	0	42	0.0	-43.66	344.33	2.06	-41.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=C1	REAL250004980843	0	38	0.0	-48.34	319.92	2.10	-46.24
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980844	0	39	-1.0	-47.16	338.43	1.45	-45.71
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980844	1	40	0.0	-46.84	339.56	1.74	-45.10
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=C1	REAL250004980845	0	40	0.0	-57.42	330.34	2.27	-55.15
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=C1	REAL250004980846	0	39	0.0	-69.58	322.40	1.08	-68.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250004980847	0	37	0.0	-50.22	316.85	0.94	-49.28
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=C1	REAL250004980848	0	39	0.0	-42.97	317.42	1.11	-41.86
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=C1	REAL250004980849	0	38	0.0	-79.93	324.53	1.45	-78.48
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=C1	REAL250004980850	0	40	0.0	-47.07	331.39	1.90	-45.17
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH2+]C)C2)C=C1	REAL250004980851	0	40	0.0	-61.32	334.60	2.61	-58.71
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=C1	REAL250004980852	0	40	0.0	-62.19	335.35	1.72	-60.47
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=C1	REAL250004980853	0	40	0.0	-72.36	334.78	1.62	-70.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=C1	REAL250004980854	0	40	0.0	-40.52	325.36	1.67	-38.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250004980855	0	37	0.0	-59.06	313.62	1.07	-57.99
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=C1	REAL250004980856	0	38	0.0	-45.73	315.31	2.30	-43.43
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=C1	REAL250004980857	0	38	0.0	-45.95	316.45	0.90	-45.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=C1	REAL250004980858	0	38	0.0	-44.97	313.96	2.14	-42.83
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250004980859	0	37	0.0	-42.90	309.41	1.84	-41.06
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=C1	REAL250004980860	0	40	0.0	-66.92	328.31	2.42	-64.50
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004980861	0	36	0.0	-67.63	308.72	0.43	-67.20
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=C1	REAL250004980862	0	40	0.0	-60.99	328.20	2.41	-58.58
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C1	REAL250004980863	0	32	-1.0	-49.79	283.19	-0.66	-50.45
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004980863	1	33	0.0	-47.00	286.41	-0.33	-47.33
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)C=C1	REAL250004980864	0	38	-1.0	-51.33	317.01	0.70	-50.63
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=C1	REAL250004980864	1	39	0.0	-46.45	320.06	1.02	-45.43
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)C=C1	REAL250004980865	0	41	-1.0	-47.54	342.82	1.39	-46.15
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C=C1	REAL250004980865	1	42	0.0	-47.40	342.94	1.94	-45.46
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250004980866	0	39	0.0	-72.99	330.22	1.22	-71.77
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)C=C1	REAL250004980867	0	36	-1.0	-50.01	319.89	-3.78	-53.79
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC)C=C1	REAL250004980868	0	35	-1.0	-50.54	302.15	0.08	-50.46
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC)C=C1	REAL250004980868	1	36	0.0	-45.68	305.25	0.42	-45.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C1	REAL250004980869	0	30	-1.0	-51.33	276.01	0.04	-51.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C)C=C1	REAL250004980870	0	33	0.0	-44.21	287.41	0.96	-43.25
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)C=C1	REAL250004980871	0	41	-1.0	-47.68	334.71	1.55	-46.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)C=C1	REAL250004980872	0	39	-1.0	-49.64	325.22	1.29	-48.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=C1	REAL250004980872	1	40	0.0	-50.89	329.14	1.50	-49.39
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=C1	REAL250004980873	0	42	0.0	-74.97	351.72	2.00	-72.97
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1	REAL250004980874	0	33	-1.0	-48.82	293.14	0.21	-48.61
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C)C=C1	REAL250004980875	0	36	0.0	-56.78	308.97	1.51	-55.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=C1	REAL250004980876	0	38	0.0	-43.55	319.42	2.50	-41.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)C=C1	REAL250004980877	0	39	-1.0	-49.07	328.90	1.68	-47.39
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=C1	REAL250004980877	1	40	0.0	-47.32	331.22	1.97	-45.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004980878	0	36	0.0	-44.49	304.38	0.49	-44.00
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980879	0	41	-1.0	-48.51	340.99	1.48	-47.03
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980879	1	42	0.0	-46.83	342.19	1.79	-45.04
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250004980880	0	37	0.0	-56.26	309.43	1.66	-54.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=C1	REAL250004980881	0	37	0.0	-67.35	324.64	-2.50	-69.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)C=C1	REAL250004980881	1	36	-1.0	-47.74	321.34	-2.91	-50.65
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=C1	REAL250004980882	0	40	0.0	-42.61	340.77	3.37	-39.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=C1	REAL250004980883	0	40	0.0	-53.33	340.64	3.07	-50.26
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=C1	REAL250004980884	0	39	0.0	-40.69	326.26	2.33	-38.36
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C=C1	REAL250004980885	0	42	0.0	-53.48	347.82	2.89	-50.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250004980886	0	37	0.0	-40.75	319.08	2.52	-38.23
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1	REAL250004980887	0	32	-1.0	-49.93	283.20	-0.65	-50.58
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004980887	1	33	0.0	-47.23	286.79	-0.39	-47.62
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=C1	REAL250004980888	0	40	0.0	-41.80	328.77	2.60	-39.20
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)C=C1	REAL250004980889	0	36	0.0	-43.16	304.30	1.46	-41.70
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C=C1	REAL250004980890	0	38	-1.0	-51.36	317.41	0.72	-50.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=C1	REAL250004980890	1	39	0.0	-46.00	321.35	1.34	-44.66
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250004980891	0	37	0.0	-42.90	309.39	1.85	-41.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=C1	REAL250004980892	0	40	0.0	-41.77	328.76	2.60	-39.17
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1	REAL250004980893	0	32	-1.0	-46.84	283.48	-0.72	-47.56
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004980893	1	33	0.0	-47.02	286.41	-0.33	-47.35
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C=C1	REAL250004980894	0	38	-1.0	-47.87	318.96	0.72	-47.15
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=C1	REAL250004980894	1	39	0.0	-46.00	321.35	1.35	-44.65
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC)C=C1	REAL250004980895	0	41	-1.0	-47.26	338.30	1.70	-45.56
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC)C=C1	REAL250004980895	1	42	0.0	-46.12	339.36	1.98	-44.14
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=C1	REAL250004980896	0	38	0.0	-71.74	322.22	2.47	-69.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=C1	REAL250004980897	0	40	0.0	-41.05	329.84	2.74	-38.31
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=C1	REAL250004980898	0	38	0.0	-63.89	320.38	1.24	-62.65
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)C=C1	REAL250004980898	1	37	-1.0	-52.80	317.22	-0.12	-52.92
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980899	0	36	0.0	-42.64	309.09	1.81	-40.83
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004980900	0	37	0.0	-67.47	313.57	0.84	-66.63
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980901	0	38	-1.0	-47.26	325.62	0.88	-46.38
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980901	1	39	0.0	-46.09	326.75	1.18	-44.91
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)C=C1	REAL250004980902	0	36	0.0	-43.16	304.30	1.46	-41.70
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980903	0	41	-1.0	-50.46	345.15	1.63	-48.83
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980903	1	42	0.0	-46.01	348.25	1.96	-44.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004980904	0	36	0.0	-62.73	304.63	0.32	-62.41
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=C1	REAL250004980905	0	40	0.0	-57.44	328.87	2.15	-55.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004980906	0	36	0.0	-44.49	304.38	0.49	-44.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004980907	0	36	0.0	-44.49	304.38	0.49	-44.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C=C1	REAL250004980908	0	42	0.0	-42.07	336.57	1.91	-40.16
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=C1	REAL250004980909	0	36	-1.0	-49.05	309.03	0.68	-48.37
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250004980909	1	37	0.0	-49.76	310.97	0.96	-48.80
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCN2)C=C1	REAL250004980910	0	37	-1.0	-49.09	317.18	-1.04	-50.13
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=C1	REAL250004980911	0	40	0.0	-45.47	328.72	2.41	-43.06
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)C=C1	REAL250004980912	0	37	-1.0	-48.65	316.47	-1.09	-49.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=C1	REAL250004980913	0	37	0.0	-63.47	321.03	0.11	-63.36
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C=C1	REAL250004980914	0	42	0.0	-64.01	343.18	1.63	-62.38
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=C1	REAL250004980915	0	39	0.0	-65.90	326.70	1.16	-64.74
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1	REAL250004980916	0	39	0.0	-42.57	319.58	1.11	-41.46
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC)C=C1	REAL250004980917	0	35	-1.0	-47.16	304.11	0.11	-47.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC)C=C1	REAL250004980917	1	36	0.0	-45.66	305.24	0.42	-45.24
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=C1	REAL250004980918	0	40	0.0	-42.43	330.13	2.24	-40.19
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)COC)C=C1	REAL250004980919	0	36	-1.0	-46.23	317.08	-1.66	-47.89
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C=C1	REAL250004980920	0	42	0.0	-70.38	333.67	1.65	-68.73
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250004980921	0	37	0.0	-55.85	311.99	1.37	-54.48
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)C=C1	REAL250004980922	0	37	0.0	-62.83	319.66	-0.15	-62.98
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980923	0	35	0.0	-44.58	314.84	2.31	-42.27
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980923	1	34	-1.0	-50.47	311.87	0.93	-49.54
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C=C1	REAL250004980924	0	42	0.0	-42.06	348.38	3.25	-38.81
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCC2)C=C1	REAL250004980925	0	40	0.0	-48.40	328.47	2.66	-45.74
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980926	0	39	0.0	-41.38	325.99	2.30	-39.08
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980927	0	42	0.0	-41.02	347.49	3.06	-37.96
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=C1	REAL250004980928	0	40	0.0	-39.29	335.96	3.02	-36.27
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=C1	REAL250004980929	0	40	0.0	-65.89	329.74	2.46	-63.43
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=C1	REAL250004980930	0	38	0.0	-63.82	320.38	1.24	-62.58
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)C=C1	REAL250004980930	1	37	-1.0	-52.86	317.19	-0.12	-52.98
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=C1	REAL250004980931	0	40	0.0	-46.04	329.19	1.61	-44.43
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)C=C1	REAL250004980932	0	39	-1.0	-50.55	333.54	1.65	-48.90
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=C1	REAL250004980932	1	40	0.0	-45.85	336.68	1.97	-43.88
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=C1	REAL250004980933	0	38	0.0	-63.83	320.40	1.24	-62.59
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)C=C1	REAL250004980933	1	37	-1.0	-52.79	317.20	-0.12	-52.91
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)C=C1	REAL250004980934	0	39	-1.0	-51.01	330.07	1.40	-49.61
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=C1	REAL250004980934	1	40	0.0	-49.06	326.97	1.85	-47.21
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C)C=C1	REAL250004980935	0	39	0.0	-57.67	326.37	2.19	-55.48
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C)C=C1	REAL250004980936	0	39	0.0	-44.33	320.56	2.17	-42.16
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250004980937	0	37	0.0	-66.18	312.98	0.81	-65.37
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1	REAL250004980938	0	39	0.0	-63.95	320.91	0.93	-63.02
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH2+]C)C=C1	REAL250004980939	0	42	0.0	-67.87	351.96	3.09	-64.78
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=C1	REAL250004980940	0	40	0.0	-45.00	325.43	2.47	-42.53
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)C=C1	REAL250004980941	0	36	-1.0	-51.57	317.40	-3.76	-55.33
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=C1	REAL250004980942	0	38	0.0	-40.60	316.48	-0.95	-41.55
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=C1	REAL250004980943	0	36	-1.0	-51.40	313.69	0.82	-50.58
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250004980943	1	37	0.0	-46.15	315.93	1.30	-44.85
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=C1	REAL250004980944	0	39	0.0	-69.34	325.91	0.94	-68.40
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)C=C1	REAL250004980945	0	36	0.0	-43.16	304.31	1.47	-41.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)C=C1	REAL250004980946	0	37	0.0	-48.53	315.04	2.40	-46.13
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980947	0	41	-1.0	-47.27	347.10	1.66	-45.61
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980947	1	42	0.0	-46.01	348.24	1.96	-44.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)C=C1	REAL250004980948	0	39	-1.0	-50.78	325.39	1.76	-49.02
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=C1	REAL250004980949	0	40	0.0	-70.48	330.68	1.43	-69.05
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004980950	0	35	0.0	-66.18	304.43	1.55	-64.63
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=C1	REAL250004980951	0	38	0.0	-65.17	319.63	2.47	-62.70
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980952	0	36	-1.0	-46.90	317.38	0.63	-46.27
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980952	1	37	0.0	-45.73	318.49	0.95	-44.78
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=C1	REAL250004980953	0	36	-1.0	-53.41	309.41	-2.90	-56.31
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=C1	REAL250004980954	0	36	-1.0	-53.41	309.41	-2.90	-56.31
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=C1	REAL250004980955	0	40	0.0	-59.12	328.34	2.39	-56.73
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=C1	REAL250004980956	0	40	0.0	-42.72	334.33	2.03	-40.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=C1	REAL250004980957	0	40	0.0	-42.70	334.31	2.03	-40.67
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)C=C1	REAL250004980958	0	41	-1.0	-48.88	333.75	1.33	-47.55
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C=C1	REAL250004980958	1	42	0.0	-47.26	334.94	1.60	-45.66
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=C1	REAL250004980959	0	40	0.0	-67.49	337.67	1.63	-65.86
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=C1	REAL250004980960	0	40	0.0	-71.09	334.37	1.55	-69.54
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=C1	REAL250004980961	0	40	0.0	-55.72	331.40	1.43	-54.29
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC([NH3+])CC)C=C1	REAL250004980962	0	42	0.0	-64.77	345.15	1.97	-62.80
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=C1	REAL250004980963	0	40	0.0	-64.81	335.63	1.87	-62.94
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980964	0	39	0.0	-54.47	330.65	2.36	-52.11
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)C=C1	REAL250004980965	0	37	-1.0	-49.18	317.78	1.16	-48.02
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=C1	REAL250004980965	1	38	0.0	-49.21	321.21	1.42	-47.79
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=C1	REAL250004980966	0	36	0.0	-67.65	315.20	0.47	-67.18
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980967	0	40	0.0	-54.05	343.45	2.91	-51.14
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=C1	REAL250004980968	0	33	-1.0	-51.37	296.92	0.73	-50.64
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=C1	REAL250004980969	0	40	0.0	-62.37	331.42	1.39	-60.98
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=C1	REAL250004980970	0	38	0.0	-69.32	325.83	1.54	-67.78
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=C1	REAL250004980971	0	33	-1.0	-51.34	296.92	0.74	-50.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCON)C=C1	REAL250004980972	0	36	-1.0	-51.47	318.46	0.46	-51.01
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)COC)C=C1	REAL250004980973	0	36	-1.0	-46.25	317.08	-1.67	-47.92
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C=C1	REAL250004980974	0	42	0.0	-42.09	336.57	1.91	-40.18
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C=C1	REAL250004980975	0	42	0.0	-42.10	336.98	1.90	-40.20
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)C=C1	REAL250004980976	0	36	-1.0	-53.27	312.37	1.48	-51.79
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC)C=C1	REAL250004980977	0	39	0.0	-43.50	322.82	1.29	-42.21
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC)C=C1	REAL250004980978	0	39	0.0	-43.51	322.83	1.29	-42.22
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=C1	REAL250004980979	0	40	0.0	-52.51	330.32	1.40	-51.11
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=C1	REAL250004980980	0	32	-1.0	-45.70	289.43	-0.58	-46.28
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980981	0	38	-1.0	-47.27	325.60	0.88	-46.39
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC)C=C1	REAL250004980981	1	39	0.0	-46.08	326.74	1.18	-44.90
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=C1	REAL250004980982	0	40	0.0	-45.97	327.61	1.88	-44.09
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004980983	0	34	0.0	-64.40	297.58	0.39	-64.01
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=C1	REAL250004980984	0	40	0.0	-67.58	332.81	1.36	-66.22
CCC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=C1	REAL250004980985	0	38	0.0	-77.24	324.59	1.57	-75.67
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=C1	REAL250004980986	0	38	0.0	-59.85	319.84	2.25	-57.60
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=C1	REAL250004980987	0	40	0.0	-55.04	330.48	2.34	-52.70
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980988	0	38	0.0	-69.05	315.44	-0.51	-69.56
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)CC1	REAL250004980989	0	36	0.0	-49.92	309.90	-0.65	-50.57
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980990	0	38	0.0	-61.96	313.78	-0.64	-62.60
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980991	0	36	0.0	-58.79	306.65	-0.52	-59.31
O=C([N-]S(=O)(=O)C1=CC=C2OCCC2=C1)C1CCC[NH2+]1	REAL250004980992	0	36	0.0	-42.73	302.42	0.26	-42.47
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980993	0	35	0.0	-67.04	301.76	-1.16	-68.20
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980994	0	31	-1.0	-49.14	276.52	-2.30	-51.44
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980994	1	32	0.0	-46.94	279.44	-1.92	-48.86
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980995	0	37	-1.0	-46.08	313.26	-0.54	-46.62
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980995	1	38	0.0	-45.95	314.39	-0.23	-46.18
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980996	0	38	0.0	-72.22	323.26	-0.37	-72.59
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980997	0	34	-1.0	-49.52	295.18	-1.50	-51.02
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980997	1	35	0.0	-45.59	298.29	-1.17	-46.76
NOCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980998	0	29	-1.0	-50.56	269.04	-1.55	-52.11
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004980999	0	32	0.0	-44.16	280.45	-0.63	-44.79
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)CC1	REAL250004981000	0	32	-1.0	-47.77	286.15	-1.38	-49.15
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981001	0	35	0.0	-56.42	302.00	-0.08	-56.50
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981002	0	35	0.0	-44.56	297.41	-1.10	-45.66
O=C([N-]S(=O)(=O)C1=CC=C2OCCC2=C1)C1CC[NH2+]C1	REAL250004981003	0	36	0.0	-58.81	303.47	0.04	-58.77
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981004	0	38	0.0	-40.66	319.30	0.73	-39.93
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981005	0	36	0.0	-40.67	312.12	0.94	-39.73
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981006	0	31	-1.0	-48.91	276.24	-2.24	-51.15
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981006	1	32	0.0	-47.19	279.84	-1.98	-49.17
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981007	0	35	0.0	-43.04	297.34	-0.11	-43.15
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981008	0	37	-1.0	-46.83	312.40	-0.86	-47.69
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981008	1	38	0.0	-45.89	314.40	-0.23	-46.12
O=C([N-]S(=O)(=O)C1=CC=C2OCCC2=C1)[C@@H]1CCC[NH2+]1	REAL250004981009	0	36	0.0	-43.86	303.60	0.20	-43.66
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981010	0	31	-1.0	-45.91	276.52	-2.30	-48.21
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981010	1	32	0.0	-46.96	279.45	-1.92	-48.88
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981011	0	37	-1.0	-49.34	311.31	-0.56	-49.90
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981011	1	38	0.0	-46.08	314.39	-0.24	-46.32
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981012	0	35	0.0	-42.64	302.13	0.23	-42.41
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)C1	REAL250004981013	0	36	0.0	-67.01	306.58	-0.74	-67.75
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981014	0	37	-1.0	-46.34	318.64	-0.70	-47.04
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981014	1	38	0.0	-46.06	319.77	-0.41	-46.47
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981015	0	35	0.0	-43.02	297.33	-0.11	-43.13
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981016	0	35	0.0	-62.31	297.65	-1.27	-63.58
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981017	0	35	0.0	-44.56	297.41	-1.10	-45.66
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981018	0	35	0.0	-44.71	297.41	-1.10	-45.81
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)CCC1	REAL250004981019	0	35	-1.0	-48.00	302.05	-0.91	-48.91
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)CCC1	REAL250004981019	1	36	0.0	-50.89	303.59	-0.67	-51.56
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981020	0	38	0.0	-65.40	319.73	-0.43	-65.83
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981021	0	38	0.0	-42.11	312.69	-0.46	-42.57
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981022	0	34	-1.0	-46.19	297.15	-1.48	-47.67
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981022	1	35	0.0	-45.60	298.29	-1.17	-46.77
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)C[NH2+]C1	REAL250004981023	0	36	0.0	-55.35	305.02	-0.22	-55.57
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981024	0	34	0.0	-44.56	307.88	0.72	-43.84
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981024	1	33	-1.0	-49.51	304.90	-0.66	-50.17
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981025	0	38	0.0	-41.26	319.01	0.71	-40.55
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981026	0	38	0.0	-57.25	319.40	0.61	-56.64
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981027	0	38	0.0	-42.64	316.19	0.62	-42.02
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)C1	REAL250004981028	0	36	0.0	-65.54	306.00	-0.78	-66.32
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981029	0	38	0.0	-63.46	313.94	-0.65	-64.11
NC(C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1)C1CC1	REAL250004981030	0	35	-1.0	-50.36	306.74	-0.76	-51.12
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1)C1CC1	REAL250004981030	1	36	0.0	-48.79	305.85	-0.45	-49.24
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981031	0	38	0.0	-68.78	318.93	-0.65	-69.43
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981032	0	35	0.0	-43.01	297.35	-0.12	-43.13
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCC3=C2)CC1	REAL250004981033	0	36	0.0	-48.05	308.06	0.81	-47.24
O=C([N-]S(=O)(=O)C1=CC=C2OCCC2=C1)C1=CC[NH2+]C1	REAL250004981034	0	34	0.0	-65.85	297.46	-0.03	-65.88
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981035	0	35	-1.0	-49.07	309.45	-0.99	-50.06
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981035	1	36	0.0	-43.38	312.59	-0.65	-44.03
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981036	0	38	0.0	-54.09	323.69	0.77	-53.32
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981037	0	32	-1.0	-50.32	289.96	-0.86	-51.18
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981038	0	32	-1.0	-51.81	289.24	-0.82	-52.63
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981039	0	38	0.0	-43.66	315.86	-0.29	-43.95
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981040	0	38	0.0	-43.49	315.86	-0.29	-43.78
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981041	0	31	-1.0	-44.93	282.46	-2.17	-47.10
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981042	0	37	-1.0	-46.28	318.65	-0.70	-46.98
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981042	1	38	0.0	-46.04	319.79	-0.41	-46.45
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCC2=C1	REAL250004981043	0	33	0.0	-63.90	290.61	-1.19	-65.09
CCCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004981044	0	41	0.0	-46.53	319.21	0.58	-45.95
CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004981045	0	40	0.0	-41.14	311.53	-1.10	-42.24
CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004981046	0	42	0.0	-41.62	323.16	1.20	-40.42
CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1CCCCC1	REAL250004981047	0	45	0.0	-42.10	345.32	2.00	-40.10
CCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004981048	0	37	0.0	-73.23	292.35	0.27	-72.96
CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C(C)[NH3+])=N1	REAL250004981049	0	35	0.0	-73.21	312.12	-1.39	-74.60
CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C(C)N)=N1	REAL250004981049	1	34	-1.0	-55.46	309.13	-1.78	-57.24
CCCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC1CC2	REAL250004981050	0	39	-1.0	-52.14	300.70	0.21	-51.93
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004981050	1	40	0.0	-50.86	303.37	0.55	-50.31
CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1F	REAL250004981051	0	32	-1.0	-51.47	286.41	0.06	-51.41
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCCC2	REAL250004981052	0	43	0.0	-60.58	323.44	1.74	-58.84
CCCS(=O)(=O)[N-]C(=O)C1CC(C2=CC=CC=C2)C[NH2+]1	REAL250004981053	0	40	0.0	-43.46	330.26	2.84	-40.62
CCCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004981054	0	40	0.0	-46.50	314.68	0.16	-46.34
CCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004981055	0	37	0.0	-65.94	293.88	1.21	-64.73
CCCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004981056	0	40	0.0	-76.50	320.24	0.94	-75.56
CCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CS1	REAL250004981057	0	31	-1.0	-48.38	289.58	-2.16	-50.54
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC	REAL250004981058	0	38	0.0	-41.54	307.86	0.36	-41.18
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004981059	0	38	0.0	-47.30	320.33	-0.38	-47.68
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004981060	0	30	0.0	-82.13	279.89	-0.64	-82.77
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC	REAL250004981061	0	38	0.0	-41.50	307.86	0.36	-41.14
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2OCC[NH2+]CC2=C1	REAL250004981062	0	38	0.0	-70.53	316.54	1.11	-69.42
CCCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004981063	0	37	0.0	-63.00	305.66	0.80	-62.20
CCCS(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004981064	0	42	0.0	-69.16	322.95	1.77	-67.39
CCCS(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004981065	0	42	0.0	-71.43	323.12	1.80	-69.63
CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004981066	0	32	0.0	-81.30	294.15	-2.17	-83.47
CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)N)=N1	REAL250004981066	1	31	-1.0	-55.34	290.88	-2.51	-57.85
CCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004981067	0	34	0.0	-39.80	287.97	0.71	-39.09
CCCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2[NH2+]1	REAL250004981068	0	43	0.0	-44.54	325.25	2.31	-42.23
CCCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004981069	0	40	0.0	-62.65	305.83	1.46	-61.19
CCCS(=O)(=O)[N-]C(=O)C(N)C1CCCCCC1	REAL250004981070	0	41	-1.0	-49.92	313.76	0.52	-49.40
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004981070	1	42	0.0	-44.74	315.67	1.28	-43.46
CCCS(=O)(=O)[N-]C(=O)CC1CNC2=CC=CC=C21	REAL250004981071	0	36	-1.0	-47.12	307.13	1.85	-45.27
CCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004981072	0	38	0.0	-66.20	294.82	-0.58	-66.78
CCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004981073	0	39	0.0	-40.84	295.26	0.05	-40.79
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004981074	0	36	0.0	-82.81	304.49	0.40	-82.41
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNCC2=N1	REAL250004981074	1	35	-1.0	-55.05	301.33	-1.00	-56.05
CCCCCCCCC(N)C(=O)[N-]S(=O)(=O)CCC	REAL250004981075	0	46	-1.0	-44.82	375.14	2.35	-42.47
CCCCCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC	REAL250004981075	1	47	0.0	-44.72	376.27	2.65	-42.07
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)CCC	REAL250004981076	0	35	-1.0	-43.00	311.99	-0.71	-43.71
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC	REAL250004981076	1	36	0.0	-37.99	315.19	-0.38	-38.37
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004981077	0	35	-1.0	-47.69	302.93	1.60	-46.09
CCCS(=O)(=O)[N-]C(=O)CCCCC1CC[NH2+]CC1	REAL250004981078	0	45	0.0	-73.23	353.44	2.97	-70.26
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004981079	0	37	0.0	-91.20	311.67	1.42	-89.78
CCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004981080	0	40	0.0	-55.93	314.71	-0.08	-56.01
CCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004981081	0	37	0.0	-52.10	302.78	-0.75	-52.85
CCCS(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004981082	0	35	-1.0	-49.16	309.98	-0.26	-49.42
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004981082	1	36	0.0	-55.98	311.12	0.04	-55.94
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C1=CC=CC=C1	REAL250004981083	0	42	0.0	-37.51	330.06	1.93	-35.58
CCCS(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004981084	0	33	-1.0	-45.20	284.60	-3.17	-48.37
CCCS(=O)(=O)[N-]C(=O)CN1CCCCC([NH3+])C1=O	REAL250004981085	0	40	0.0	-64.74	324.09	-0.76	-65.50
CCCS(=O)(=O)[N-]C(=O)C1CC2C[NH2+]CC(C1)C2=O	REAL250004981086	0	39	0.0	-68.97	305.62	0.81	-68.16
CCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004981087	0	38	0.0	-51.70	294.74	0.20	-51.50
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004981088	0	41	0.0	-39.21	304.29	0.26	-38.95
CCCS(=O)(=O)[N-]C(=O)CCNC(=O)C([NH3+])C(C)C	REAL250004981089	0	42	0.0	-73.08	343.25	-1.77	-74.85
CCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004981090	0	37	0.0	-50.74	297.28	1.23	-49.51
CCCS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC[NH2+]1	REAL250004981091	0	40	0.0	-68.35	332.51	-1.45	-69.80
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC[NH2+]C	REAL250004981092	0	39	0.0	-47.14	322.88	2.78	-44.36
CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004981093	0	37	0.0	-66.60	311.63	-0.88	-67.48
CCCS(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004981093	1	37	0.0	-86.08	312.80	-0.69	-86.77
CCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004981094	0	36	0.0	-75.39	316.97	0.15	-75.24
CCCS(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004981095	0	36	-1.0	-50.30	294.79	0.01	-50.29
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004981095	1	37	0.0	-49.11	299.30	0.42	-48.69
CCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004981096	0	35	0.0	-82.05	299.13	1.40	-80.65
CCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004981097	0	41	0.0	-48.49	314.07	0.15	-48.34
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004981098	0	40	0.0	-72.58	322.26	2.13	-70.45
CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004981099	0	33	0.0	-52.10	275.86	-0.14	-52.24
CCCS(=O)(=O)[N-]C(=O)C1=CN(CCCC[NH3+])N=N1	REAL250004981100	0	38	0.0	-84.94	330.83	-1.77	-86.71
CCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004981101	0	34	0.0	-50.95	279.20	-2.82	-53.77
CCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004981102	0	35	-1.0	-44.42	301.24	-2.38	-46.80
CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004981103	0	39	0.0	-44.64	297.66	-0.04	-44.68
CCCS(=O)(=O)[N-]C(=O)CC1CNCCS1(=O)=O	REAL250004981104	0	35	-1.0	-62.02	301.31	-3.37	-65.39
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004981105	0	32	-1.0	-50.77	280.75	0.59	-50.18
CCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004981106	0	35	0.0	-59.01	281.84	0.73	-58.28
CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004981107	0	37	0.0	-37.16	303.44	1.56	-35.60
CCCS(=O)(=O)[N-]C(=O)CNC1=CC=CC(OC)=C1	REAL250004981108	0	36	-1.0	-47.60	312.22	0.43	-47.17
CCCS(=O)(=O)[N-]C(=O)C(C)N1CCNCC1=O	REAL250004981109	0	36	-1.0	-58.92	298.75	-1.37	-60.29
CCCS(=O)(=O)[N-]C(=O)C(C)(C)N1C=C(N)C=N1	REAL250004981110	0	35	-1.0	-48.91	303.20	-0.92	-49.83
CCCS(=O)(=O)[N-]C(=O)C(C)(C)N1C=CC(N)=N1	REAL250004981111	0	35	-1.0	-48.11	302.97	0.06	-48.05
CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004981112	0	38	0.0	-46.72	293.81	-0.61	-47.33
CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004981113	0	37	0.0	-42.21	294.82	0.81	-41.40
CCCS(=O)(=O)[N-]C(=O)C1CNCCS1(=O)=O	REAL250004981114	0	32	-1.0	-61.71	285.42	-4.47	-66.18
CCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004981115	0	37	0.0	-47.80	303.54	-0.95	-48.75
CCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004981116	0	34	0.0	-63.82	278.21	-1.43	-65.25
CCCS(=O)(=O)[N-]C(=O)C1CC2=C(C)C=CC=C2N1	REAL250004981117	0	36	-1.0	-50.09	308.73	2.03	-48.06
CCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004981118	0	37	0.0	-71.60	305.18	1.34	-70.26
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=C1CC[NH2+]C2	REAL250004981119	0	40	0.0	-65.71	326.68	2.79	-62.92
CCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004981120	0	35	0.0	-56.20	285.65	-1.51	-57.71
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004981121	0	37	0.0	-57.12	288.91	-1.29	-58.41
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CCC	REAL250004981122	0	29	-1.0	-43.19	276.15	-1.27	-44.46
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004981123	0	33	0.0	-80.36	289.10	-0.98	-81.34
CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(CN)O1	REAL250004981123	1	32	-1.0	-53.92	285.63	-1.38	-55.30
CCCS(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004981124	0	38	0.0	-48.87	308.98	-2.18	-51.05
CCCS(=O)(=O)[N-]C(=O)C1(COC)CNCCO1	REAL250004981124	1	37	-1.0	-48.85	305.90	-3.54	-52.39
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC1S(C)(=O)=O	REAL250004981125	0	36	0.0	-44.03	316.79	-3.93	-47.96
CCCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C[NH3+])C=CC2=N1	REAL250004981126	0	36	0.0	-100.93	316.95	0.58	-100.35
CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004981127	0	33	0.0	-46.08	283.35	-1.54	-47.62
CCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004981128	0	37	0.0	-58.71	302.36	1.24	-57.47
CCCS(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004981129	0	40	0.0	-40.24	297.83	-0.47	-40.71
CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004981130	0	30	0.0	-58.23	267.14	-1.32	-59.55
CCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004981131	0	37	0.0	-57.31	292.09	0.91	-56.40
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCC	REAL250004981132	0	37	0.0	-53.76	306.09	1.20	-52.56
CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004981133	0	39	0.0	-68.00	298.03	0.14	-67.86
CCCS(=O)(=O)[N-]C(=O)CCC1=C(N)C=NN1C	REAL250004981134	0	35	-1.0	-47.07	306.82	-0.89	-47.96
CCCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004981135	0	36	0.0	-89.19	313.56	-1.10	-90.29
CCCS(=O)(=O)[N-]C(=O)[C@]1(C2=CC=CC=C2)C[C@@H]([NH3+])C1	REAL250004981136	0	40	0.0	-63.67	332.22	1.73	-61.94
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004981137	0	38	0.0	-88.09	317.06	1.02	-87.07
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC[NH2+]C2	REAL250004981138	0	38	0.0	-78.62	314.60	2.20	-76.42
CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2CCCCC21	REAL250004981139	0	43	0.0	-43.97	319.38	2.75	-41.22
CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCCCCC1	REAL250004981140	0	45	0.0	-53.95	332.01	2.02	-51.93
CCCS(=O)(=O)[N-]C(=O)C1NCCOC2=CC=CC=C21	REAL250004981141	0	37	-1.0	-51.06	305.49	-0.10	-51.16
CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCOC2=CC=CC=C21	REAL250004981141	1	38	0.0	-39.34	311.53	1.20	-38.14
CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004981142	0	37	0.0	-83.03	310.99	-1.22	-84.25
CCCS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004981143	0	32	0.0	-85.82	296.03	-2.08	-87.90
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004981144	0	33	0.0	-86.70	288.27	0.28	-86.42
CCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004981145	0	35	-1.0	-45.61	305.92	0.67	-44.94
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004981146	0	36	-1.0	-49.50	306.15	1.00	-48.50
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004981146	1	37	0.0	-39.53	308.42	2.34	-37.19
CCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004981147	0	38	0.0	-43.46	299.46	1.09	-42.37
CCCS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004981148	0	32	-1.0	-49.82	282.16	-0.11	-49.93
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004981149	0	39	0.0	-42.49	324.22	1.81	-40.68
CCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004981150	0	38	0.0	-75.44	315.26	0.34	-75.10
CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004981151	0	36	0.0	-40.28	303.03	1.06	-39.22
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004981152	0	33	0.0	-76.62	288.28	0.27	-76.35
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004981153	0	32	-1.0	-54.82	280.32	0.88	-53.94
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004981154	0	32	-1.0	-55.83	280.21	0.90	-54.93
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004981155	0	32	-1.0	-50.09	284.93	0.71	-49.38
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004981156	0	32	-1.0	-50.25	284.93	0.70	-49.55
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004981157	0	33	-1.0	-55.43	287.43	1.44	-53.99
CCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004981158	0	37	0.0	-65.46	297.18	1.31	-64.15
CCCS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004981159	0	32	-1.0	-45.65	282.73	1.13	-44.52
CCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004981160	0	37	0.0	-51.83	289.24	-1.24	-53.07
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1N	REAL250004981161	0	35	-1.0	-49.44	303.20	2.66	-46.78
CCCS(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004981162	0	32	-1.0	-49.06	288.93	-1.13	-50.19
CCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004981162	1	33	0.0	-47.46	292.01	-0.80	-48.26
CCCS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004981163	0	32	-1.0	-47.38	282.19	-0.12	-47.50
CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004981164	0	32	-1.0	-45.50	290.88	-1.10	-46.60
CCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004981164	1	33	0.0	-47.47	292.01	-0.80	-48.27
CCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004981165	0	39	0.0	-68.08	310.28	1.39	-66.69
CCCS(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004981166	0	36	-1.0	-52.27	301.95	1.34	-50.93
CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004981166	1	37	0.0	-42.36	302.56	2.90	-39.46
CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004981167	0	35	-1.0	-48.57	303.61	0.65	-47.92
CCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004981168	0	39	0.0	-70.72	310.44	1.42	-69.30
CCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004981169	0	37	0.0	-69.92	304.57	0.32	-69.60
CCCS(=O)(=O)[N-]C(=O)C1=CC=CN1C1CC[NH2+]CC1	REAL250004981170	0	41	0.0	-84.37	331.72	3.06	-81.31
CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004981171	0	32	-1.0	-47.39	282.17	-0.12	-47.51
CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004981172	0	36	0.0	-59.38	304.30	0.70	-58.68
CCCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1Cl	REAL250004981173	0	29	-1.0	-53.28	275.06	0.59	-52.69
CCCS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004981174	0	39	0.0	-65.29	325.34	1.78	-63.51
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004981175	0	29	-1.0	-48.36	267.99	0.22	-48.14
CCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL250004981176	0	33	0.0	-51.14	286.28	0.22	-50.92
CCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004981177	0	34	0.0	-39.78	279.38	-1.44	-41.22
CCCS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004981177	1	33	-1.0	-50.11	278.82	-2.54	-52.65
CCCS(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004981178	0	28	-1.0	-55.79	271.06	-3.23	-59.02
CCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004981178	1	29	0.0	-80.37	274.53	-2.84	-83.21
CCCS(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004981179	0	28	-1.0	-46.65	266.90	-1.54	-48.19
CCCS(=O)(=O)[N-]C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004981180	0	36	-1.0	-48.91	306.84	0.99	-47.92
CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1OC	REAL250004981181	0	36	-1.0	-53.14	308.80	-0.50	-53.64
CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCS(C)(=O)=O	REAL250004981182	0	34	-1.0	-56.58	309.78	-4.79	-61.37
CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004981183	0	39	0.0	-42.46	324.25	1.80	-40.66
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(N)S1	REAL250004981184	0	28	-1.0	-51.20	265.92	-1.16	-52.36
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004981185	0	36	0.0	-42.97	309.60	0.04	-42.93
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1Cl	REAL250004981186	0	29	-1.0	-53.81	274.94	0.59	-53.22
C=CCC1(C(=O)[N-]S(=O)(=O)CCC)CCC[NH2+]1	REAL250004981187	0	37	0.0	-44.59	300.19	1.76	-42.83
CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC(Cl)=C1	REAL250004981188	0	32	-1.0	-47.17	298.91	0.40	-46.77
CCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004981189	0	42	0.0	-50.73	310.45	0.70	-50.03
CCCS(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004981190	0	33	-1.0	-58.54	285.60	-2.65	-61.19
CCCS(=O)(=O)[N-]C(=O)C1(N)CC(OCC)C1(C)C	REAL250004981191	0	42	-1.0	-48.23	335.60	-0.24	-48.47
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004981192	0	30	-1.0	-56.35	271.19	-1.50	-57.85
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004981193	0	36	-1.0	-55.11	299.86	2.16	-52.95
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004981194	0	37	0.0	-59.78	302.48	2.58	-57.20
CCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004981195	0	37	0.0	-41.99	307.21	-0.29	-42.28
CCCS(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004981196	0	39	0.0	-61.35	321.05	-2.95	-64.30
CCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004981197	0	39	0.0	-42.48	324.23	1.81	-40.67
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004981198	0	29	-1.0	-44.50	263.61	0.48	-44.02
CCCS(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004981199	0	39	0.0	-37.71	313.46	1.60	-36.11
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004981200	0	37	0.0	-78.92	308.42	2.33	-76.59
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004981201	0	37	0.0	-70.72	302.82	2.27	-68.45
CCCS(=O)(=O)[N-]C(=O)C(N)CC1CCCCC1	REAL250004981202	0	41	-1.0	-45.15	326.51	0.86	-44.29
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004981202	1	42	0.0	-44.09	327.56	1.13	-42.96
CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1C	REAL250004981203	0	35	-1.0	-46.55	295.03	0.90	-45.65
CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(C)C=C1	REAL250004981204	0	35	-1.0	-47.80	303.59	0.56	-47.24
CCCS(=O)(=O)[N-]C(=O)C1=NOC2(C1)CCC[NH2+]C2	REAL250004981205	0	38	0.0	-69.58	314.68	-0.47	-70.05
CCCS(=O)(=O)[N-]C(=O)CCC1=CN=C(N)S1	REAL250004981206	0	31	-1.0	-48.27	291.29	-0.18	-48.45
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004981207	0	33	0.0	-71.04	279.43	0.05	-70.99
CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004981208	0	37	0.0	-46.48	304.31	1.63	-44.85
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004981209	0	31	0.0	-69.27	278.61	-2.51	-71.78
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004981209	1	30	-1.0	-45.53	275.15	-2.91	-48.44
CCCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004981210	0	32	-1.0	-52.85	278.55	0.73	-52.12
CCCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004981211	0	41	0.0	-39.00	317.64	1.65	-37.35
CCCS(=O)(=O)[N-]C(=O)C(NC)C1=CN(C)N=C1	REAL250004981212	0	35	-1.0	-52.08	309.02	-1.53	-53.61
CCCS(=O)(=O)[N-]C(=O)C([NH2+]C)C1=CN(C)N=C1	REAL250004981212	1	36	0.0	-44.66	308.17	-0.30	-44.96
CCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004981213	0	37	0.0	-54.84	304.10	-1.03	-55.87
CCCS(=O)(=O)[N-]C(=O)C(N)CC(C)CC	REAL250004981214	0	37	-1.0	-48.39	301.06	-0.42	-48.81
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004981214	1	38	0.0	-43.74	304.16	-0.10	-43.84
CCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250004981215	0	33	-1.0	-52.59	294.47	-2.15	-54.74
CCCS(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004981216	0	28	-1.0	-53.85	269.81	-3.20	-57.05
CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004981217	0	34	0.0	-69.01	282.30	-0.75	-69.76
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004981218	0	32	0.0	-84.64	287.83	-3.32	-87.96
CCCS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004981219	0	37	0.0	-38.02	309.86	2.22	-35.80
CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC(OC)=C1	REAL250004981220	0	36	-1.0	-48.30	311.68	-0.83	-49.13
CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(F)C=C1F	REAL250004981221	0	32	-1.0	-47.19	293.57	0.03	-47.16
CCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004981222	0	34	0.0	-44.93	276.42	-1.56	-46.49
CCCS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004981222	1	33	-1.0	-45.75	273.35	-2.92	-48.67
CCCS(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004981223	0	33	-1.0	-51.04	286.88	1.12	-49.92
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004981224	0	34	0.0	-81.49	291.36	1.56	-79.93
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CC[NH2+]C2)S1	REAL250004981225	0	34	0.0	-79.37	300.47	1.43	-77.94
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1Cl	REAL250004981226	0	32	-1.0	-50.45	296.83	1.20	-49.25
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC[NH2+]C1	REAL250004981227	0	40	0.0	-59.69	322.67	2.71	-56.98
CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004981228	0	38	0.0	-39.83	294.92	-0.19	-40.02
CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004981229	0	32	-1.0	-48.43	281.55	0.80	-47.63
CCCS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004981230	0	40	0.0	-61.60	325.89	1.02	-60.58
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004981231	0	33	-1.0	-55.63	287.44	1.43	-54.20
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004981232	0	33	0.0	-43.05	279.78	0.32	-42.73
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004981233	0	32	0.0	-68.30	283.61	-1.56	-69.86
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004981233	1	31	-1.0	-48.96	280.15	-1.96	-50.92
CCCS(=O)(=O)[N-]C(=O)C(N)C1(C(F)(F)F)CC1	REAL250004981234	0	32	-1.0	-47.48	286.28	-0.95	-48.43
CCCS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004981235	0	35	0.0	-84.15	309.33	-2.56	-86.71
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004981236	0	36	0.0	-85.43	305.95	1.01	-84.42
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004981237	0	33	-1.0	-54.23	285.39	1.38	-52.85
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004981238	0	31	-1.0	-56.11	278.42	-0.92	-57.03
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC)=C1	REAL250004981239	0	32	-1.0	-54.39	282.46	1.03	-53.36
CCCS(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004981240	0	37	-1.0	-44.98	306.71	-0.27	-45.25
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004981240	1	38	0.0	-44.62	307.84	0.04	-44.58
CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004981241	0	37	0.0	-60.93	286.65	0.80	-60.13
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004981242	0	38	0.0	-39.86	294.93	-0.20	-40.06
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC1=CC=CC=C1	REAL250004981243	0	42	0.0	-44.40	346.27	2.60	-41.80
CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC1=CC=CC=C1	REAL250004981244	0	42	0.0	-44.46	346.28	2.60	-41.86
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC([NH3+])CC2	REAL250004981245	0	43	0.0	-80.39	335.20	1.26	-79.13
CCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004981246	0	39	0.0	-38.70	311.99	1.30	-37.40
CCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004981247	0	40	0.0	-58.37	315.87	2.06	-56.31
CCCS(=O)(=O)[N-]C(=O)C1CCCC12CC[NH2+]CC2	REAL250004981248	0	43	0.0	-66.35	323.21	1.96	-64.39
CCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004981249	0	38	-1.0	-47.90	298.78	0.19	-47.71
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004981249	1	39	0.0	-50.54	299.71	0.38	-50.16
CCCS(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004981250	0	34	-1.0	-48.29	279.25	-0.78	-49.07
CCCS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004981251	0	33	-1.0	-46.96	279.28	-2.93	-49.89
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004981251	1	34	0.0	-45.04	282.00	-2.62	-47.66
CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004981252	0	34	0.0	-43.51	296.81	0.84	-42.67
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004981253	0	38	0.0	-41.18	299.54	-0.04	-41.22
CCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004981254	0	39	0.0	-57.85	310.51	1.67	-56.18
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004981255	0	36	0.0	-89.12	309.78	1.07	-88.05
CCCS(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC	REAL250004981256	0	34	-1.0	-53.22	299.65	-1.55	-54.77
CCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004981256	1	35	0.0	-54.25	302.74	-1.22	-55.47
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH2+]CC2)S1	REAL250004981257	0	34	0.0	-81.67	300.48	1.40	-80.27
CCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004981258	0	31	-1.0	-46.64	277.23	-2.31	-48.95
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CCO2	REAL250004981259	0	38	0.0	-47.35	308.79	1.18	-46.17
CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004981260	0	39	0.0	-63.42	310.14	0.50	-62.92
CCCS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004981261	0	33	-1.0	-53.25	287.16	-0.81	-54.06
CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004981262	0	35	0.0	-43.32	298.02	-1.14	-44.46
CCCS(=O)(=O)[N-]C(=O)C1=C(N)C(C)=NS1	REAL250004981263	0	28	-1.0	-47.96	264.20	-1.50	-49.46
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(C[NH3+])C=C2)CC1	REAL250004981264	0	40	0.0	-81.81	331.78	2.70	-79.11
CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(OC)C=C1	REAL250004981265	0	36	-1.0	-47.69	311.67	-0.82	-48.51
CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004981266	0	32	0.0	-43.24	279.10	-3.10	-46.34
CCCS(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004981266	1	31	-1.0	-43.16	275.63	-3.50	-46.66
CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCCC1	REAL250004981267	0	45	0.0	-40.40	332.52	1.71	-38.69
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004981268	0	39	0.0	-61.17	295.36	0.70	-60.47
CCCS(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004981269	0	37	0.0	-77.15	309.83	-1.21	-78.36
CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004981270	0	32	0.0	-75.79	283.30	-1.53	-77.32
CCCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004981271	0	36	0.0	-69.96	310.48	-2.34	-72.30
CCCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCCN2)=N1	REAL250004981271	1	35	-1.0	-53.52	308.11	-3.66	-57.18
CCCS(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004981272	0	28	-1.0	-41.04	262.86	-1.77	-42.81
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2S1	REAL250004981273	0	32	-1.0	-54.06	300.84	1.46	-52.60
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CN)S1	REAL250004981274	0	31	-1.0	-49.14	288.51	-2.43	-51.57
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004981274	1	32	0.0	-77.58	291.97	-2.02	-79.60
CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004981275	0	37	0.0	-54.75	296.98	-1.56	-56.31
CCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004981276	0	39	0.0	-57.91	310.51	1.67	-56.24
CCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004981277	0	38	-1.0	-45.57	299.64	-0.24	-45.81
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004981277	1	39	0.0	-51.68	308.90	0.14	-51.54
CCCS(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004981278	0	33	-1.0	-48.77	284.50	-0.36	-49.13
CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004981279	0	35	0.0	-74.11	294.66	-2.26	-76.37
CCCS(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004981280	0	33	-1.0	-44.85	283.02	-2.81	-47.66
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004981280	1	34	0.0	-55.42	286.42	-2.52	-57.94
CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004981281	0	39	0.0	-58.27	298.16	0.10	-58.17
CCCS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004981282	0	39	0.0	-72.12	308.00	1.01	-71.11
CCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004981283	0	39	0.0	-53.08	308.32	0.60	-52.48
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004981284	0	33	0.0	-62.74	283.09	0.03	-62.71
CCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004981285	0	34	0.0	-75.35	283.05	-1.66	-77.01
CCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004981286	0	34	0.0	-74.44	288.64	0.54	-73.90
CCCS(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004981286	1	33	-1.0	-59.83	285.53	-0.81	-60.64
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1CCCCC1	REAL250004981287	0	45	0.0	-42.12	345.34	2.00	-40.12
CCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004981288	0	34	-1.0	-48.53	299.17	-0.70	-49.23
CCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=C1C	REAL250004981289	0	37	-1.0	-48.83	317.85	-0.73	-49.56
CCCS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=NC=C1	REAL250004981290	0	37	-1.0	-50.06	320.48	-0.32	-50.38
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004981291	0	37	0.0	-59.90	295.67	0.82	-59.08
CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004981292	0	40	0.0	-66.69	311.15	-1.60	-68.29
CCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004981293	0	40	0.0	-81.45	325.26	-0.02	-81.47
CCCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CC[NH2+]CC1	REAL250004981294	0	39	0.0	-53.63	310.95	1.02	-52.61
CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004981295	0	34	-1.0	-47.52	298.55	-1.13	-48.65
CCCS(=O)(=O)[N-]C(=O)C(N)CC1CC=CCC1	REAL250004981296	0	39	-1.0	-48.04	316.84	0.74	-47.30
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004981296	1	40	0.0	-43.77	319.91	1.07	-42.70
CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004981297	0	37	0.0	-68.93	299.37	-2.16	-71.09
CCCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004981298	0	39	0.0	-56.99	309.33	1.16	-55.83
CCCS(=O)(=O)[N-]C(=O)C1NCC2=NC(C)=NC=C21	REAL250004981299	0	34	-1.0	-50.76	300.23	-1.93	-52.69
CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004981300	0	37	0.0	-52.44	302.28	-0.78	-53.22
CCCS(=O)(=O)[N-]C(=O)C1(N)CCOCC1(C)C	REAL250004981301	0	39	-1.0	-49.87	300.98	-1.62	-51.49
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004981301	1	40	0.0	-48.51	299.27	-1.36	-49.87
CCCS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004981302	0	33	-1.0	-50.99	278.37	-4.52	-55.51
CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004981302	1	34	0.0	-50.83	282.07	-4.28	-55.11
CCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004981303	0	39	0.0	-38.40	304.64	1.35	-37.05
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004981304	0	40	0.0	-60.50	303.22	1.48	-59.02
CCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]C	REAL250004981305	0	39	0.0	-37.60	324.39	2.71	-34.89
CCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]CC	REAL250004981306	0	42	0.0	-43.91	345.59	3.78	-40.13
CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1CCCCC1	REAL250004981307	0	41	-1.0	-45.16	326.51	0.86	-44.30
CCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004981307	1	42	0.0	-44.11	327.56	1.13	-42.98
CCCS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=CC=N1	REAL250004981308	0	37	-1.0	-53.71	319.79	-0.35	-54.06
CCCS(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004981309	0	31	-1.0	-47.46	277.89	-0.33	-47.79
CCCS(=O)(=O)[N-]C(=O)[C@H](N)CCC1=CC=CC=C1	REAL250004981310	0	38	-1.0	-49.53	325.60	1.43	-48.10
CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCC1=CC=CC=C1	REAL250004981311	0	38	-1.0	-49.54	325.60	1.43	-48.11
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004981312	0	34	0.0	-65.68	287.62	-1.42	-67.10
CCCS(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004981312	1	33	-1.0	-54.85	284.46	-2.80	-57.65
CCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004981313	0	37	0.0	-81.20	292.92	-0.04	-81.24
CCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004981314	0	42	0.0	-42.12	328.72	1.41	-40.71
CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004981315	0	30	0.0	-45.43	273.25	-0.76	-46.19
CCCS(=O)(=O)[N-]C(=O)C(N)CC1CCCCO1	REAL250004981316	0	39	-1.0	-46.53	319.33	-0.80	-47.33
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004981316	1	40	0.0	-38.54	319.71	-0.36	-38.90
CCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004981317	0	34	0.0	-69.02	287.82	-0.39	-69.41
CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC(F)=C1	REAL250004981318	0	36	0.0	-43.93	309.44	1.13	-42.80
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004981319	0	37	0.0	-60.16	300.65	1.21	-58.95
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2CCC2)[NH2+]C1	REAL250004981320	0	43	0.0	-52.18	338.10	2.69	-49.49
CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004981321	0	37	0.0	-43.27	286.58	0.91	-42.36
CCCS(=O)(=O)[N-]C(=O)C(N)C1=C(C)N(C)N=C1	REAL250004981322	0	35	-1.0	-49.83	303.29	-1.90	-51.73
CCCS(=O)(=O)[N-]C(=O)C=CC1=C(N)C=NN1CC	REAL250004981323	0	36	-1.0	-49.53	318.98	-0.19	-49.72
CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004981324	0	37	0.0	-58.43	295.04	-0.25	-58.68
CCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004981325	0	40	0.0	-38.21	319.04	2.01	-36.20
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004981326	0	37	0.0	-39.70	294.33	1.19	-38.51
CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC(F)=C1	REAL250004981327	0	35	-1.0	-47.84	310.05	0.72	-47.12
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004981328	0	42	0.0	-40.19	320.23	1.31	-38.88
CCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C2=CC=CC=C21	REAL250004981329	0	40	0.0	-78.72	319.20	2.38	-76.34
CCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004981330	0	39	0.0	-73.28	301.62	0.09	-73.19
CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004981331	0	37	0.0	-38.59	303.84	1.49	-37.10
CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CCC2)[NH2+]C1	REAL250004981332	0	43	0.0	-45.63	331.78	2.67	-42.96
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)N=C1C	REAL250004981333	0	30	-1.0	-46.08	269.04	0.21	-45.87
CCCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CC[NH2+]CC1	REAL250004981334	0	45	0.0	-57.92	328.78	2.92	-55.00
CCCS(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004981335	0	32	-1.0	-43.29	286.81	-0.94	-44.23
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004981335	1	33	0.0	-50.80	282.76	-0.48	-51.28
C=CCOCC1(C(=O)[N-]S(=O)(=O)CCC)CC[NH2+]C1	REAL250004981336	0	41	0.0	-55.37	336.45	0.78	-54.59
CCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004981337	0	33	-1.0	-47.06	282.77	-2.82	-49.88
CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004981337	1	34	0.0	-48.65	285.92	-2.55	-51.20
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004981338	0	40	0.0	-60.58	313.87	1.52	-59.06
CCCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCCCC2	REAL250004981339	0	43	0.0	-41.83	328.64	2.15	-39.68
CCCS(=O)(=O)[N-]C(=O)C(N)C1=CN(C)N=C1C	REAL250004981340	0	35	-1.0	-48.52	304.74	-1.56	-50.08
CCCS(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004981341	0	36	-1.0	-44.71	298.37	-1.93	-46.64
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004981341	1	37	0.0	-46.37	299.80	-1.81	-48.18
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](N)(C(=O)OC)C1	REAL250004981342	0	35	-1.0	-46.67	302.23	-0.92	-47.59
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004981342	1	36	0.0	-62.49	307.42	-1.07	-63.56
CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004981343	0	34	0.0	-39.05	285.39	-0.49	-39.54
CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=C(Cl)S1	REAL250004981344	0	30	0.0	-68.31	293.69	-0.21	-68.52
CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004981345	0	33	0.0	-40.25	278.39	0.37	-39.88
CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC[NH2+]C2)CC1	REAL250004981346	0	43	0.0	-76.15	328.70	2.00	-74.15
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCC)C[NH2+]C1	REAL250004981347	0	34	0.0	-59.08	285.00	-0.09	-59.17
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004981348	0	37	0.0	-85.14	308.43	2.33	-82.81
CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004981349	0	39	0.0	-60.20	305.94	0.94	-59.26
CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(Cl)C=C1	REAL250004981350	0	32	-1.0	-44.27	298.92	0.40	-43.87
C=CC1(CC(=O)[N-]S(=O)(=O)CCC)CC[NH2+]CC1	REAL250004981351	0	40	0.0	-66.03	305.03	1.16	-64.87
CCCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004981352	0	40	0.0	-41.11	313.26	1.60	-39.51
CCCS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004981353	0	32	0.0	-45.46	290.77	0.49	-44.97
CCCS(=O)(=O)[N-]C(=O)CNCCC(F)(F)F	REAL250004981353	1	31	-1.0	-45.07	287.77	-0.86	-45.93
CCCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004981354	0	40	0.0	-42.64	312.31	1.60	-41.04
CCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004981355	0	40	0.0	-38.91	315.03	1.89	-37.02
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004981356	0	40	0.0	-63.88	325.20	2.05	-61.83
CCCS(=O)(=O)[N-]C(=O)C1CCC(F)C(OC)N1	REAL250004981357	0	36	-1.0	-46.29	304.65	-2.41	-48.70
CCCS(=O)(=O)[N-]C(=O)C(N)C1CC2CCC1C2	REAL250004981358	0	39	-1.0	-46.16	307.49	0.79	-45.37
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004981358	1	40	0.0	-45.12	305.06	1.15	-43.97
CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004981359	0	32	0.0	-51.87	283.49	-1.84	-53.71
CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004981359	1	31	-1.0	-46.22	280.20	-2.17	-48.39
C=CCC1(C(=O)[N-]S(=O)(=O)CCC)CCC[NH2+]CC1	REAL250004981360	0	43	0.0	-47.23	316.31	2.53	-44.70
CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004981361	0	37	0.0	-40.70	299.34	1.13	-39.57
CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC(C)=CC(C)=C1	REAL250004981362	0	38	-1.0	-50.93	324.98	1.21	-49.72
CCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004981363	0	33	0.0	-52.73	276.13	0.05	-52.68
CCCS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=NN2C	REAL250004981364	0	36	-1.0	-55.88	308.31	-1.27	-57.15
CCCS(=O)(=O)[N-]C(=O)C(N)C1CC1C1=CC=CC=C1	REAL250004981365	0	39	-1.0	-47.11	332.64	1.82	-45.29
CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004981366	0	40	0.0	-54.30	306.58	1.42	-52.88
CCCS(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004981367	0	32	-1.0	-53.58	281.44	-0.90	-54.48
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004981367	1	33	0.0	-49.49	284.45	-0.67	-50.16
CCCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(OC)N=C2N1	REAL250004981368	0	36	-1.0	-50.41	315.23	-0.93	-51.34
CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004981369	0	38	0.0	-47.29	320.33	-0.38	-47.67
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004981370	0	38	0.0	-71.01	313.71	1.84	-69.17
CCCS(=O)(=O)[N-]C(=O)C12CC[NH2+]C1CCCCC2	REAL250004981371	0	43	0.0	-49.94	319.74	1.47	-48.47
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004981372	0	39	0.0	-80.00	309.22	0.39	-79.61
CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004981373	0	37	0.0	-77.22	308.60	1.07	-76.15
CCCS(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004981374	0	38	-1.0	-47.38	291.44	0.64	-46.74
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004981374	1	39	0.0	-49.11	285.51	0.40	-48.71
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004981375	0	42	0.0	-52.24	316.14	1.48	-50.76
CCCS(=O)(=O)[N-]C(=O)C(N)C1=C(C)C=C(C)C=C1C	REAL250004981376	0	41	-1.0	-50.79	320.45	2.33	-48.46
CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004981377	0	36	0.0	-52.26	313.90	-0.52	-52.78
CCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004981378	0	37	0.0	-45.01	287.02	1.06	-43.95
CCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004981379	0	34	0.0	-68.02	287.65	-0.42	-68.44
CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CS1	REAL250004981380	0	32	-1.0	-44.74	296.53	-0.24	-44.98
CCCS(=O)(=O)[N-]C(=O)CCCCCCCCC[NH3+]	REAL250004981381	0	47	0.0	-78.16	379.76	2.68	-75.48
C#CCC1(C(=O)[N-]S(=O)(=O)CCC)CC[NH2+]CC1	REAL250004981382	0	38	0.0	-55.54	305.77	1.89	-53.65
CCCS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)CN1	REAL250004981383	0	32	-1.0	-51.96	286.98	-5.11	-57.07
CCCS(=O)(=O)[N-]C(=O)C1NCCC2=NN(C)C=C21	REAL250004981384	0	36	-1.0	-50.31	307.63	-1.32	-51.63
CCCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCOCC2	REAL250004981385	0	41	0.0	-43.25	320.37	-0.23	-43.48
CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2(C)C	REAL250004981386	0	41	0.0	-75.75	326.82	-1.20	-76.95
CCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)ON	REAL250004981387	0	36	-1.0	-50.47	315.13	1.94	-48.53
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCOC2=C1	REAL250004981388	0	34	-1.0	-57.89	296.19	0.33	-57.56
CCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C(F)F)CC1	REAL250004981389	0	38	-1.0	-48.92	310.52	0.00	-48.92
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C(F)F)CC1	REAL250004981389	1	39	0.0	-57.18	313.65	0.29	-56.89
CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004981390	0	38	0.0	-74.79	312.78	-1.66	-76.45
CCCS(=O)(=O)[N-]C(=O)C1=C(N)C=C(Cl)S1	REAL250004981391	0	26	-1.0	-47.17	265.71	-0.18	-47.35
CCCS(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004981392	0	31	-1.0	-46.76	279.71	-2.22	-48.98
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004981392	1	32	0.0	-38.39	280.43	-1.88	-40.27
CCCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C2N1	REAL250004981393	0	39	-1.0	-49.01	325.25	2.99	-46.02
CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004981394	0	40	0.0	-58.66	319.86	1.94	-56.72
CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2N1	REAL250004981395	0	33	-1.0	-52.20	295.94	-0.15	-52.35
CCCS(=O)(=O)[N-]C(=O)C(N)C1CCC2=CC=CC=C21	REAL250004981396	0	39	-1.0	-52.24	319.75	2.15	-50.09
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C[NH3+])=C1	REAL250004981397	0	40	0.0	-77.33	338.57	2.22	-75.11
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C[NH3+])C=C1	REAL250004981398	0	40	0.0	-85.53	338.57	2.23	-83.30
CCCS(=O)(=O)[N-]C(=O)C(N)C(C)C1=CC=CC=C1	REAL250004981399	0	38	-1.0	-45.51	319.31	1.38	-44.13
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004981400	0	37	0.0	-61.07	308.49	0.37	-60.70
CCCS(=O)(=O)[N-]C(=O)C(N)C(CC)C1=CC=CC=C1	REAL250004981401	0	41	-1.0	-49.80	329.17	1.77	-48.03
CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004981402	0	37	0.0	-43.47	287.19	0.62	-42.85
CCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004981403	0	37	0.0	-69.90	290.99	1.67	-68.23
CCCS(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004981404	0	36	-1.0	-52.49	295.86	-1.89	-54.38
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004981405	0	37	0.0	-62.58	295.10	0.85	-61.73
CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004981406	0	39	0.0	-60.89	322.65	1.51	-59.38
CCCS(=O)(=O)[N-]C(=O)C1CNCCS(=O)(=O)C1	REAL250004981407	0	35	-1.0	-52.12	293.51	-4.40	-56.52
CCCS(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004981408	0	36	-1.0	-50.95	291.32	0.10	-50.85
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004981408	1	37	0.0	-50.19	293.90	0.19	-50.00
CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004981409	0	36	0.0	-76.98	310.65	0.87	-76.11
CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004981410	0	40	0.0	-37.77	326.51	3.07	-34.70
CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CN(C)N=C1	REAL250004981411	0	35	-1.0	-48.05	309.29	-1.57	-49.62
CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004981412	0	40	0.0	-71.73	317.30	0.56	-71.17
CCCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]CC1	REAL250004981413	0	43	0.0	-53.05	320.10	0.31	-52.74
CCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCC1	REAL250004981414	0	43	0.0	-54.92	326.74	2.70	-52.22
CCCS(=O)(=O)[N-]C(=O)C1(N)CC2(C1)CCOCC2	REAL250004981415	0	40	-1.0	-48.84	317.24	-1.65	-50.49
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(C1)CCOCC2	REAL250004981415	1	41	0.0	-54.08	320.62	-1.41	-55.49
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004981416	0	34	0.0	-49.25	280.50	-2.24	-51.49
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004981417	0	41	0.0	-71.24	326.39	2.29	-68.95
CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004981418	0	33	0.0	-69.72	284.49	-0.26	-69.98
CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004981418	1	32	-1.0	-53.73	281.40	-1.65	-55.38
CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004981419	0	39	0.0	-57.43	308.42	0.92	-56.51
CCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004981420	0	38	0.0	-55.60	300.45	0.33	-55.27
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004981421	0	39	0.0	-57.75	302.51	1.25	-56.50
CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004981422	0	40	0.0	-40.21	315.37	1.86	-38.35
CCCS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004981423	0	37	0.0	-59.35	299.87	0.87	-58.48
CCCS(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004981424	0	38	-1.0	-45.62	312.91	0.04	-45.58
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004981424	1	39	0.0	-45.33	315.45	0.40	-44.93
CCCS(=O)(=O)[N-]C(=O)C(N)C1CC2(CCC2)C1	REAL250004981425	0	39	-1.0	-48.97	320.97	0.82	-48.15
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004981425	1	40	0.0	-47.84	317.88	1.25	-46.59
CCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004981426	0	40	0.0	-46.35	301.50	0.41	-45.94
CCCS(=O)(=O)[N-]C(=O)C1CCNC2C1C2(F)F	REAL250004981427	0	33	-1.0	-51.34	284.04	-0.46	-51.80
CCCS(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004981428	0	28	-1.0	-43.59	260.15	-2.11	-45.70
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004981429	0	40	0.0	-56.69	320.62	0.79	-55.90
CCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004981430	0	36	0.0	-48.15	288.86	0.42	-47.73
CCCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004981431	0	40	0.0	-82.71	310.92	0.34	-82.37
CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004981432	0	37	0.0	-43.38	294.14	1.28	-42.10
CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004981433	0	38	0.0	-70.40	298.51	1.66	-68.74
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCOCC2	REAL250004981434	0	41	0.0	-58.77	321.33	-0.77	-59.54
CCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(CC1)OC2	REAL250004981435	0	41	0.0	-80.71	319.76	-0.98	-81.69
CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004981436	0	36	-1.0	-47.90	305.59	2.14	-45.76
CCCS(=O)(=O)[N-]C(=O)C(N)CCOC(C)C	REAL250004981437	0	38	-1.0	-49.24	320.00	-1.57	-50.81
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004981437	1	39	0.0	-46.45	323.08	-1.24	-47.69
CCCS(=O)(=O)[N-]C(=O)C(N)CCOCC	REAL250004981438	0	35	-1.0	-49.17	299.72	-2.33	-51.50
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004981438	1	36	0.0	-46.61	302.81	-2.00	-48.61
CCCS(=O)(=O)[N-]C(=O)C(N)CC1CCOCC1	REAL250004981439	0	39	-1.0	-45.48	317.61	-1.54	-47.02
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004981439	1	40	0.0	-47.05	318.69	-1.26	-48.31
CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004981440	0	33	0.0	-57.11	284.81	-4.94	-62.05
CCCS(=O)(=O)[N-]C(=O)CC1(N)CS(=O)(=O)C1	REAL250004981440	1	32	-1.0	-49.01	286.47	-5.20	-54.21
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004981441	0	34	0.0	-66.47	284.62	-2.58	-69.05
CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2CCCCC12	REAL250004981442	0	43	0.0	-51.57	330.12	2.02	-49.55
CCCS(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004981443	0	37	-1.0	-49.77	294.64	-0.30	-50.07
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004981443	1	38	0.0	-41.88	297.07	-0.05	-41.93
CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=C1OC	REAL250004981444	0	37	0.0	-87.36	315.60	0.67	-86.69
CCCS(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004981445	0	32	-1.0	-46.13	279.27	-1.20	-47.33
CCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004981446	0	33	0.0	-42.86	282.26	0.29	-42.57
CCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004981446	1	32	-1.0	-45.94	279.13	-0.99	-46.93
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004981447	0	40	0.0	-53.34	305.74	0.35	-52.99
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)CCCC2[NH3+]	REAL250004981448	0	40	0.0	-88.80	325.53	2.06	-86.74
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004981449	0	37	0.0	-77.61	303.43	-2.04	-79.65
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004981450	0	40	0.0	-60.21	308.79	1.21	-59.00
CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004981451	0	32	-1.0	-46.14	283.75	-2.63	-48.77
CCCS(=O)(=O)[N-]C(=O)C12C[NH2+]CC1CCCCC2	REAL250004981452	0	43	0.0	-53.03	318.98	1.55	-51.48
CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1C[NH2+]CC2	REAL250004981453	0	37	0.0	-70.89	310.42	-0.15	-71.04
CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004981454	0	37	0.0	-78.42	319.58	0.66	-77.76
CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004981455	0	36	0.0	-62.21	292.13	0.71	-61.50
CCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004981456	0	39	0.0	-76.79	301.11	0.09	-76.70
CCCS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004981457	0	37	0.0	-71.10	308.24	-1.58	-72.68
CCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C(F)(F)CC1	REAL250004981458	0	39	0.0	-73.99	307.61	0.24	-73.75
CCCS(=O)(=O)[N-]C(=O)C1CCC(N)C(F)(F)CC1	REAL250004981458	1	38	-1.0	-47.15	304.05	-0.09	-47.24
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H](C(C)(C)C)C1	REAL250004981459	0	45	0.0	-62.03	339.08	1.95	-60.08
CCCS(=O)(=O)[N-]C(=O)C1CCNC2=CC=CC=C21	REAL250004981460	0	36	-1.0	-51.22	299.14	2.53	-48.69
CCCS(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004981461	0	35	-1.0	-51.59	298.32	0.26	-51.33
CCCS(=O)(=O)[N-]C(=O)C1=NC=C(N)C=C1Cl	REAL250004981462	0	28	-1.0	-56.36	270.86	-1.30	-57.66
CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004981463	0	32	0.0	-82.39	284.21	-1.63	-84.02
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004981464	0	37	0.0	-54.90	302.72	2.23	-52.67
CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC(C)=C1	REAL250004981465	0	39	0.0	-51.72	322.85	2.12	-49.60
CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004981466	0	40	0.0	-58.00	297.10	0.79	-57.21
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1CC2	REAL250004981467	0	43	0.0	-55.15	314.88	1.75	-53.40
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004981468	0	38	0.0	-37.20	305.58	-0.41	-37.61
CCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@@H]2CC[C@@H](C2)C1	REAL250004981469	0	39	-1.0	-47.39	297.06	1.35	-46.04
CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004981469	1	40	0.0	-45.68	301.15	0.91	-44.77
CCCS(=O)(=O)[N-]C(=O)C12COC(C[NH3+])(C1)CCC2	REAL250004981470	0	41	0.0	-74.95	317.90	-1.09	-76.04
CCCS(=O)(=O)[N-]C(=O)C1(N)CC2(CC(F)(F)C2)C1	REAL250004981471	0	36	-1.0	-45.91	313.12	0.29	-45.62
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CC(F)(F)C2)C1	REAL250004981471	1	37	0.0	-56.62	311.29	0.45	-56.17
CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004981472	0	39	0.0	-54.01	306.80	0.51	-53.50
CCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004981473	0	37	0.0	-59.96	293.36	1.34	-58.62
CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(N)C=C2)CC1	REAL250004981474	0	36	-1.0	-51.85	306.04	2.54	-49.31
CCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004981475	0	37	0.0	-70.60	296.95	-0.89	-71.49
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004981476	0	37	0.0	-42.68	283.20	0.28	-42.40
CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC([NH3+])C2)CC1	REAL250004981477	0	43	0.0	-79.64	334.88	1.28	-78.36
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004981478	0	40	0.0	-74.22	315.08	1.69	-72.53
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004981479	0	37	0.0	-59.19	305.64	-0.22	-59.41
CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004981480	0	37	0.0	-42.54	297.83	1.96	-40.58
CCCS(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004981481	0	32	-1.0	-44.00	282.53	-1.32	-45.32
CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CSC=C1	REAL250004981482	0	32	-1.0	-47.53	293.81	-0.43	-47.96
CCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H]1CC2=CC=CC=C2O1	REAL250004981483	0	37	-1.0	-50.25	320.12	-0.13	-50.38
CCCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC(C2)C1	REAL250004981484	0	39	-1.0	-47.33	296.55	1.37	-45.96
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004981484	1	40	0.0	-45.79	301.16	0.94	-44.85
CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1[NH3+])C2(C)C	REAL250004981485	0	43	0.0	-60.20	317.24	1.04	-59.16
CCCS(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004981486	0	33	-1.0	-43.80	283.15	-1.42	-45.22
CCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004981486	1	34	0.0	-54.45	286.13	-0.10	-54.55
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1F	REAL250004981487	0	29	-1.0	-51.38	271.58	0.30	-51.08
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004981488	0	36	0.0	-69.16	312.79	-0.99	-70.15
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH3+])C(C)=C1	REAL250004981489	0	39	0.0	-89.06	322.21	1.29	-87.77
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH2+]C)C(C)=C1	REAL250004981490	0	42	0.0	-82.18	343.96	3.17	-79.01
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004981491	0	37	0.0	-63.58	302.70	-1.04	-64.62
CCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004981492	0	37	0.0	-71.86	303.75	-1.91	-73.77
CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004981493	0	39	0.0	-49.26	321.73	2.17	-47.09
CCCS(=O)(=O)[N-]C(=O)C1COC2(C1)CC[NH2+]CC2	REAL250004981494	0	41	0.0	-67.61	323.48	0.15	-67.46
CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CCC1(F)F	REAL250004981495	0	39	0.0	-59.20	305.79	1.21	-57.99
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004981496	0	38	0.0	-42.77	303.35	-0.07	-42.84
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004981497	0	34	0.0	-47.87	276.69	-0.82	-48.69
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004981497	1	33	-1.0	-46.18	273.63	-2.15	-48.33
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004981498	0	37	0.0	-68.25	294.15	0.85	-67.40
CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004981499	0	28	-1.0	-45.85	269.13	-2.33	-48.18
CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004981500	0	38	0.0	-41.44	303.52	0.09	-41.35
CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004981501	0	40	0.0	-63.09	309.90	1.46	-61.63
CCCS(=O)(=O)[N-]C(=O)C(N)CCC(F)(F)F	REAL250004981502	0	31	-1.0	-43.92	285.78	-1.17	-45.09
CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004981502	1	32	0.0	-50.25	286.91	-0.88	-51.13
CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(CN)=N1	REAL250004981503	0	31	-1.0	-55.53	288.10	-2.48	-58.01
CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004981503	1	32	0.0	-79.62	291.56	-2.09	-81.71
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004981504	0	37	0.0	-56.28	301.22	0.82	-55.46
CCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004981505	0	39	0.0	-42.41	296.18	1.79	-40.62
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=CC=C1	REAL250004981506	0	40	0.0	-55.67	328.41	2.65	-53.02
CCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004981507	0	37	0.0	-44.54	298.33	1.59	-42.95
CCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004981508	0	34	0.0	-43.84	271.31	-2.69	-46.53
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)N1	REAL250004981509	0	32	-1.0	-50.25	289.65	-0.81	-51.06
CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCOC2=C1	REAL250004981510	0	38	0.0	-83.94	316.58	1.11	-82.83
CCCS(=O)(=O)[N-]C(=O)C1=C(N)SC2=CC=CN=C21	REAL250004981511	0	31	-1.0	-62.90	295.07	-0.50	-63.40
CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004981512	0	39	0.0	-67.50	302.84	0.73	-66.77
CCCS(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004981513	0	36	-1.0	-50.10	293.40	0.08	-50.02
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004981513	1	37	0.0	-46.07	297.20	0.70	-45.37
CCCS(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004981514	0	33	-1.0	-40.63	274.24	0.39	-40.24
CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004981514	1	34	0.0	-43.50	277.35	0.67	-42.83
CCCS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2N1	REAL250004981515	0	36	-1.0	-49.23	307.10	1.97	-47.26
CCCS(=O)(=O)[N-]C(=O)[C@@]12CCCC[C@H]1[NH2+]CCC2	REAL250004981516	0	43	0.0	-45.19	318.70	2.18	-43.01
CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CSCC	REAL250004981517	0	32	-1.0	-46.28	289.57	-1.02	-47.30
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004981518	0	29	-1.0	-58.01	266.15	0.20	-57.81
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC[NH3+])S1	REAL250004981519	0	35	0.0	-82.77	313.48	-1.27	-84.04
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004981520	0	37	0.0	-69.74	300.40	1.07	-68.67
CCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004981521	0	40	0.0	-58.22	306.82	1.68	-56.54
CCCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004981522	0	32	0.0	-63.41	294.68	-1.92	-65.33
CCCS(=O)(=O)[N-]C(=O)CC1=CSC(CN)=N1	REAL250004981522	1	31	-1.0	-56.12	291.23	-2.33	-58.45
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004981523	0	28	-1.0	-50.26	271.50	-3.01	-53.27
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004981523	1	29	0.0	-77.82	274.97	-2.60	-80.42
CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004981524	0	33	0.0	-69.15	287.75	-1.64	-70.79
CCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004981524	1	32	-1.0	-49.23	284.28	-2.05	-51.28
CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004981525	0	42	0.0	-54.78	326.89	1.78	-53.00
CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004981526	0	41	0.0	-53.24	314.64	0.81	-52.43
CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004981527	0	32	-1.0	-51.62	285.81	-1.82	-53.44
CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004981527	1	32	-1.0	-49.30	283.03	-1.90	-51.20
CCCS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004981528	0	40	0.0	-71.20	326.01	1.04	-70.16
CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=C(C)C=C1	REAL250004981529	0	42	0.0	-71.45	345.92	2.11	-69.34
CCCS(=O)(=O)[N-]C(=O)[C@H](N)CCS(C)(=O)=O	REAL250004981530	0	34	-1.0	-56.61	309.78	-4.79	-61.40
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004981531	0	40	0.0	-72.83	314.77	1.72	-71.11
CCCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004981532	0	40	0.0	-72.71	322.25	2.11	-70.60
CCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004981533	0	32	0.0	-85.76	287.21	-1.62	-87.38
CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004981534	0	35	0.0	-41.85	297.94	-0.74	-42.59
CCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCC2=NN1C	REAL250004981535	0	37	0.0	-58.28	306.00	0.38	-57.90
CCCS(=O)(=O)[N-]C(=O)CC1CCNC2=CC=CC=C21	REAL250004981536	0	39	-1.0	-48.72	319.32	2.52	-46.20
CCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004981537	0	34	0.0	-68.72	283.70	-2.63	-71.35
CCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004981538	0	37	0.0	-59.25	296.46	-2.02	-61.27
CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC([NH3+])CCO2	REAL250004981539	0	41	0.0	-84.24	326.97	-0.91	-85.15
CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCC[NH2+]2)N=C1	REAL250004981540	0	38	0.0	-61.37	322.41	0.45	-60.92
CCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004981541	0	37	0.0	-59.94	292.15	0.25	-59.69
CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(CC[NH3+])=N1	REAL250004981542	0	35	0.0	-84.88	313.08	-1.33	-86.21
CCCS(=O)(=O)[N-]C(=O)C1CCC(C[NH2+]CC)CC1	REAL250004981543	0	45	0.0	-74.06	352.65	3.12	-70.94
CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2(CCC2)CO1	REAL250004981544	0	41	0.0	-64.90	327.74	1.00	-63.90
CCCS(=O)(=O)[N-]C(=O)CC1(CC[NH3+])COCCO1	REAL250004981545	0	41	0.0	-77.76	322.41	-1.72	-79.48
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)[NH3+])S1	REAL250004981546	0	35	0.0	-75.58	311.62	-1.37	-76.95
CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)N)S1	REAL250004981546	1	34	-1.0	-49.93	308.13	-1.69	-51.62
CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004981547	0	37	0.0	-56.07	293.40	0.90	-55.17
CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+][C@@H]2COC[C@H]2O1	REAL250004981548	0	39	0.0	-70.79	310.79	-1.70	-72.49
CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CN[C@@H]2COC[C@H]2O1	REAL250004981548	1	38	-1.0	-51.54	309.71	-2.89	-54.43
CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004981549	0	42	0.0	-62.99	315.10	1.48	-61.51
CCCS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004981550	0	37	0.0	-92.67	306.25	1.40	-91.27
CCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004981551	0	35	0.0	-45.23	282.09	-1.64	-46.87
CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004981552	0	36	-1.0	-47.77	307.28	2.17	-45.60
CCCS(=O)(=O)[N-]C(=O)CN1C=CC2=C(N)C=CC=C21	REAL250004981553	0	36	-1.0	-52.85	317.84	2.20	-50.65
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C(OC)=C1	REAL250004981554	0	37	0.0	-80.79	316.33	-0.37	-81.16
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004981555	0	37	0.0	-64.40	297.42	-0.01	-64.41
CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004981556	0	36	0.0	-61.50	293.75	0.74	-60.76
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004981557	0	37	0.0	-52.19	305.00	0.54	-51.65
CCCS(=O)(=O)[N-]C(=O)C1CNCC2=NC=CN2C1	REAL250004981557	1	36	-1.0	-43.31	301.93	-0.73	-44.04
CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004981558	0	30	-1.0	-54.40	270.75	-1.93	-56.33
CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004981558	1	31	0.0	-70.11	274.22	-0.41	-70.52
CCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004981559	0	37	0.0	-67.36	299.62	0.25	-67.11
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(C1)CCOCC2	REAL250004981560	0	41	0.0	-55.97	317.98	-0.02	-55.99
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004981561	0	37	0.0	-59.52	298.86	-0.12	-59.64
CCCS(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004981561	1	36	-1.0	-51.63	296.14	-1.33	-52.96
CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL250004981562	0	36	-2.0	-118.51	312.41	3.62	-114.89
CCCS(=O)(=O)[N-]C(=O)[C@@]1(C[NH3+])C[C@@H]1C(F)(F)F	REAL250004981563	0	33	0.0	-51.69	288.74	0.07	-51.62
CCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004981564	0	37	0.0	-70.59	287.08	1.07	-69.52
CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004981565	0	36	0.0	-53.03	298.24	0.38	-52.65
CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC(C#N)=C1	REAL250004981566	0	36	-1.0	-49.50	324.46	1.03	-48.47
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004981567	0	39	0.0	-54.67	309.07	0.94	-53.73
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004981568	0	33	0.0	-77.76	281.16	-0.86	-78.62
CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004981569	0	33	0.0	-68.96	282.41	-0.81	-69.77
CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004981570	0	38	0.0	-59.70	307.89	0.43	-59.27
CCCS(=O)(=O)[N-]C(=O)C1CNC2(CCC2)CO1	REAL250004981570	1	37	-1.0	-51.58	303.99	-0.75	-52.33
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004981571	0	33	0.0	-37.25	285.26	0.34	-36.91
CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004981572	0	36	0.0	-41.16	299.37	-1.90	-43.06
CCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004981573	0	37	0.0	-51.74	292.37	0.08	-51.66
CCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H]1C1=CC=CC=C1	REAL250004981574	0	36	-1.0	-48.39	309.59	1.24	-47.15
CCCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC2=C1C[NH2+]CC2	REAL250004981575	0	37	0.0	-80.52	307.28	-0.26	-80.78
CCCS(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004981576	0	36	-1.0	-46.73	293.55	-2.17	-48.90
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004981576	1	37	0.0	-46.23	296.31	-1.62	-47.85
CCCS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004981577	0	41	0.0	-81.04	324.52	-2.18	-83.22
CCCS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004981578	0	29	-1.0	-42.36	263.69	-1.53	-43.89
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](S(C)(=O)=O)C[NH2+]1	REAL250004981579	0	36	0.0	-55.63	312.62	-3.23	-58.86
CCCS(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004981580	0	33	-1.0	-46.86	276.29	-2.45	-49.31
CCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004981580	1	34	0.0	-39.25	278.79	-1.18	-40.43
CCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004981581	0	38	0.0	-77.62	309.35	-1.71	-79.33
CCCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004981582	0	37	0.0	-42.88	303.50	-0.83	-43.71
CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250004981583	0	37	0.0	-41.11	306.90	-0.68	-41.79
CCCS(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004981584	0	36	-1.0	-49.30	296.49	0.27	-49.03
CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004981584	1	37	0.0	-48.45	295.01	0.83	-47.62
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004981585	0	33	0.0	-81.12	292.83	-1.82	-82.94
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004981586	0	45	0.0	-45.77	353.23	-0.17	-45.94
CCOCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004981587	0	38	-1.0	-46.00	316.86	-1.83	-47.83
CCOCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004981587	1	39	0.0	-42.77	319.96	-1.52	-44.29
CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004981588	0	38	-1.0	-46.00	316.86	-1.85	-47.85
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004981588	1	39	0.0	-42.79	319.96	-1.52	-44.31
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004981589	0	39	0.0	-40.73	320.39	-1.17	-41.90
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004981590	0	37	0.0	-38.49	305.66	-0.52	-39.01
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004981591	0	39	0.0	-40.73	320.40	-1.17	-41.90
CCOCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004981592	0	41	0.0	-71.29	326.38	-0.48	-71.77
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004981593	0	40	0.0	-36.73	322.33	0.21	-36.52
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004981594	0	38	0.0	-69.83	316.72	-1.07	-70.90
CCOCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004981595	0	40	0.0	-46.39	319.31	0.06	-46.33
CCOCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004981596	0	38	0.0	-46.07	310.50	-0.28	-46.35
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004981597	0	33	-1.0	-49.93	297.85	-1.79	-51.72
CCOCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004981598	0	35	0.0	-46.74	295.97	-1.07	-47.81
CCOCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004981599	0	38	0.0	-44.91	310.97	-0.48	-45.39
CCOCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004981600	0	41	0.0	-64.04	327.90	0.46	-63.58
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981601	0	36	-1.0	-45.80	312.53	-1.78	-47.58
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981601	1	37	0.0	-44.25	315.62	-1.45	-45.70
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004981602	0	42	0.0	-40.82	341.89	-0.39	-41.21
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004981603	0	34	0.0	-79.20	313.92	-1.39	-80.59
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCC	REAL250004981604	0	42	0.0	-40.81	341.89	-0.39	-41.20
CCOCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004981605	0	40	0.0	-57.65	328.72	0.22	-57.43
CCOCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004981606	0	38	0.0	-39.04	322.00	-0.04	-39.08
CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004981607	0	37	0.0	-54.52	301.61	-1.00	-55.52
CCOCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004981608	0	38	0.0	-70.33	310.60	0.07	-70.26
CCOCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004981609	0	36	0.0	-65.95	298.48	-2.15	-68.10
CCOCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004981610	0	42	0.0	-48.39	328.65	-1.39	-49.78
CCOCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004981611	0	43	0.0	-42.31	327.42	-0.83	-43.14
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004981612	0	40	0.0	-58.21	322.59	-0.64	-58.85
CCOCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004981613	0	41	0.0	-50.76	336.81	-1.50	-52.26
CCOCCS(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004981614	0	39	-1.0	-51.14	342.01	-1.03	-52.17
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004981614	1	40	0.0	-54.94	345.10	-0.70	-55.64
CCOCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004981615	0	34	0.0	-47.01	292.92	-2.28	-49.29
CCOCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004981616	0	36	0.0	-39.81	293.48	-2.11	-41.92
CCOCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004981617	0	35	0.0	-76.55	300.61	-1.72	-78.27
CCOCCS(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004981618	0	37	-1.0	-43.09	318.63	-3.92	-47.01
CCOCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004981619	0	37	0.0	-43.96	307.46	-1.29	-45.25
CCOCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004981620	0	42	0.0	-42.30	328.26	-0.65	-42.95
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004981621	0	45	0.0	-38.49	338.32	-0.48	-38.97
CCOCCS(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004981622	0	36	-1.0	-44.47	322.53	-1.80	-46.27
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004981622	1	37	0.0	-49.94	323.62	-1.48	-51.42
CCOCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004981623	0	40	0.0	-65.72	321.29	-1.16	-66.88
CCOCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004981624	0	41	0.0	-68.76	331.40	0.54	-68.22
CCOCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004981625	0	40	0.0	-43.89	319.98	0.53	-43.36
CCOCCS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004981626	0	37	0.0	-57.81	310.67	-0.57	-58.38
CCOCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004981627	0	34	0.0	-75.04	305.55	-2.38	-77.42
CCOCCS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004981627	1	33	-1.0	-50.87	302.08	-2.78	-53.65
CCOCCS(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004981628	0	33	-1.0	-45.78	292.72	-2.30	-48.08
CCOCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004981629	0	40	0.0	-73.42	350.99	-0.60	-74.02
CCOCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004981630	0	37	0.0	-67.32	310.98	-2.83	-70.15
CCOCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004981631	0	37	0.0	-57.14	311.57	-1.57	-58.71
CCOCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004981632	0	38	0.0	-80.51	321.70	-1.00	-81.51
CCOCCS(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004981633	0	40	-1.0	-47.90	328.82	-0.74	-48.64
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004981633	1	41	0.0	-50.70	332.07	-0.47	-51.17
CCOCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004981634	0	39	0.0	-79.25	333.16	0.65	-78.60
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004981635	0	45	0.0	-47.04	348.10	-0.60	-47.64
CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004981636	0	40	0.0	-54.57	325.60	-0.10	-54.67
CCOCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004981637	0	37	0.0	-68.67	310.83	-1.57	-70.24
CCOCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004981638	0	37	0.0	-61.13	309.51	-0.76	-61.89
CCOCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004981639	0	38	0.0	-49.35	313.23	-3.56	-52.91
CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004981640	0	39	-1.0	-42.35	335.27	-3.13	-45.48
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004981641	0	37	0.0	-38.21	301.45	-1.55	-39.76
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004981642	0	40	0.0	-66.08	325.01	-1.12	-67.20
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004981643	0	40	0.0	-45.18	314.11	-1.14	-46.32
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004981644	0	40	0.0	-55.83	318.46	-1.34	-57.17
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004981645	0	43	0.0	-44.66	331.22	-0.58	-45.24
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004981646	0	40	0.0	-66.97	325.85	-1.06	-68.03
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004981647	0	40	0.0	-61.14	325.37	-0.06	-61.20
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004981648	0	34	0.0	-55.48	289.68	-2.18	-57.66
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004981649	0	36	-1.0	-48.38	314.77	-0.16	-48.54
CCOCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004981650	0	39	0.0	-57.28	315.87	-0.01	-57.29
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004981651	0	41	0.0	-36.04	337.47	0.81	-35.23
CCOCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004981652	0	41	0.0	-41.24	328.85	0.06	-41.18
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004981653	0	41	0.0	-45.64	337.56	-1.70	-47.34
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004981654	0	38	0.0	-61.36	312.25	-2.16	-63.52
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004981655	0	35	0.0	-42.73	291.44	-0.95	-43.68
CCOCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004981656	0	41	0.0	-69.41	339.21	0.59	-68.82
CCOCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004981657	0	39	0.0	-55.07	319.64	-2.23	-57.30
CCOCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004981658	0	41	0.0	-54.61	322.94	-2.03	-56.64
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004981659	0	35	0.0	-45.03	292.56	-2.42	-47.45
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981660	0	33	-1.0	-44.44	308.08	-2.02	-46.46
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004981661	0	37	0.0	-77.57	323.13	-1.72	-79.29
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(CN)O1	REAL250004981661	1	36	-1.0	-51.69	319.66	-2.13	-53.82
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004981662	0	37	0.0	-45.19	317.39	-2.29	-47.48
CCOCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004981663	0	40	0.0	-51.44	338.40	0.72	-50.72
CCOCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004981664	0	41	0.0	-56.66	336.39	0.49	-56.17
CCOCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004981665	0	32	-1.0	-52.68	292.68	-6.33	-59.01
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004981665	1	33	0.0	-55.19	296.14	-5.93	-61.12
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004981666	0	34	0.0	-57.40	301.17	-2.06	-59.46
CCOCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004981667	0	41	0.0	-55.76	326.09	0.18	-55.58
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981668	0	41	0.0	-52.06	340.12	0.45	-51.61
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004981669	0	43	0.0	-66.07	332.06	-0.61	-66.68
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004981670	0	35	0.0	-43.44	290.35	-0.97	-44.41
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004981671	0	40	0.0	-51.96	325.87	-0.22	-52.18
CCOCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004981672	0	38	0.0	-69.36	312.68	0.03	-69.33
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004981673	0	38	0.0	-57.21	304.85	-0.68	-57.89
CCOCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004981674	0	38	0.0	-45.31	311.25	0.02	-45.29
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004981675	0	34	0.0	-40.01	286.16	-1.33	-41.34
CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004981676	0	37	0.0	-63.45	304.39	-0.76	-64.21
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004981677	0	33	-1.0	-51.61	296.58	-0.63	-52.24
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004981678	0	33	-1.0	-52.25	296.46	-0.62	-52.87
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004981679	0	37	0.0	-83.90	322.30	-0.46	-84.36
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004981680	0	37	0.0	-58.59	304.25	-0.80	-59.39
CCOCCS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004981681	0	35	-1.0	-46.46	293.07	-2.49	-48.95
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004981681	1	36	0.0	-43.28	297.42	-1.83	-45.11
CCOCCS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004981682	0	38	-1.0	-45.98	316.86	-1.83	-47.81
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004981682	1	39	0.0	-42.78	319.96	-1.52	-44.30
CCOCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004981683	0	36	0.0	-69.18	306.29	-1.97	-71.15
CCOCCS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004981684	0	33	-1.0	-45.71	295.95	-6.97	-52.68
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004981685	0	33	-1.0	-47.70	291.86	-0.34	-48.04
CCOCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004981686	0	42	0.0	-42.41	333.49	0.34	-42.07
CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004981687	0	36	-1.0	-45.11	316.19	-0.86	-45.97
CCOCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004981688	0	42	0.0	-73.29	349.29	-0.41	-73.70
CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004981689	0	38	-1.0	-42.85	310.81	-1.65	-44.50
CCOCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004981690	0	36	-1.0	-48.26	301.18	-1.89	-50.15
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004981690	1	37	0.0	-49.78	305.20	-1.70	-51.48
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004981691	0	37	0.0	-74.55	322.31	-0.47	-75.02
CCOCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004981692	0	39	0.0	-71.06	327.79	-1.19	-72.25
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004981693	0	36	-1.0	-52.11	314.35	0.13	-51.98
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004981694	0	36	-1.0	-53.16	314.24	0.15	-53.01
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004981695	0	36	-1.0	-47.85	318.96	-0.04	-47.89
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004981696	0	36	-1.0	-47.92	318.96	-0.05	-47.97
CCOCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004981697	0	40	0.0	-61.56	322.04	-0.07	-61.63
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004981698	0	35	0.0	-40.86	295.48	-0.70	-41.56
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004981699	0	37	-1.0	-52.77	321.45	0.69	-52.08
CCOCCS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004981700	0	36	-1.0	-44.61	304.97	-1.50	-46.11
CCOCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004981700	1	37	0.0	-47.30	305.87	-1.21	-48.51
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981701	0	38	-1.0	-47.09	315.90	-1.77	-48.86
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981701	1	39	0.0	-45.93	318.25	-1.40	-47.33
CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004981702	0	34	0.0	-52.89	285.54	-1.55	-54.44
CCOCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004981703	0	41	0.0	-61.64	332.57	0.50	-61.14
CCOCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004981704	0	34	0.0	-64.07	300.71	-5.70	-69.77
CCOCCS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004981704	1	33	-1.0	-43.69	297.41	-6.10	-49.79
CCOCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004981705	0	39	0.0	-61.21	317.79	-2.91	-64.12
CCOCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004981706	0	37	0.0	-40.09	316.84	0.17	-39.92
CCOCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004981707	0	40	0.0	-58.05	318.48	-1.31	-59.36
CCOCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004981708	0	37	0.0	-50.23	316.70	-0.12	-50.35
CCOCCS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004981709	0	36	-1.0	-43.49	316.76	0.38	-43.11
CCOCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004981710	0	36	0.0	-38.17	302.33	-0.87	-39.04
CCOCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004981711	0	39	0.0	-50.37	323.89	-0.30	-50.67
CCOCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004981712	0	34	0.0	-38.18	295.15	-0.68	-38.86
CCOCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004981713	0	41	0.0	-50.88	323.27	-1.99	-52.87
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004981714	0	37	0.0	-38.72	304.36	-0.50	-39.22
CCOCCS(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004981715	0	36	-1.0	-43.42	324.91	-1.85	-45.27
CCOCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004981715	1	37	0.0	-46.54	326.04	-1.54	-48.08
CCOCCS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004981716	0	35	-1.0	-46.50	293.45	-2.48	-48.98
CCOCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004981716	1	36	0.0	-43.25	297.42	-1.84	-45.09
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004981717	0	34	0.0	-40.18	285.48	-1.33	-41.51
CCOCCS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004981718	0	36	-1.0	-47.49	316.22	-0.86	-48.35
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004981719	0	37	0.0	-38.74	304.36	-0.50	-39.24
CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004981720	0	36	-1.0	-46.82	322.96	-1.87	-48.69
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004981720	1	37	0.0	-46.53	326.04	-1.54	-48.07
CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004981721	0	35	-1.0	-45.85	294.36	-2.17	-48.02
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004981721	1	36	0.0	-43.67	296.11	-2.17	-45.84
CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC	REAL250004981722	0	38	-1.0	-45.83	312.33	-1.51	-47.34
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004981722	1	39	0.0	-43.43	315.44	-1.19	-44.62
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004981723	0	35	0.0	-68.15	298.28	-0.72	-68.87
CCOCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004981724	0	37	0.0	-38.01	305.91	-0.46	-38.47
CCOCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004981725	0	43	0.0	-65.92	344.31	0.64	-65.28
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004981726	0	35	0.0	-61.68	296.45	-2.07	-63.75
CCOCCS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004981726	1	34	-1.0	-48.59	293.27	-3.43	-52.02
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004981727	0	34	0.0	-63.87	289.63	-2.35	-66.22
CCOCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004981728	0	43	0.0	-68.49	344.47	0.67	-67.82
CCOCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004981729	0	41	0.0	-67.75	338.60	-0.42	-68.17
CCCC(N)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981730	0	35	-1.0	-42.65	301.67	-2.31	-44.96
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981730	1	36	0.0	-43.37	302.81	-2.01	-45.38
CCOCCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004981731	0	31	-1.0	-40.99	283.96	-2.93	-43.92
CCOCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004981731	1	32	0.0	-39.54	287.24	-1.52	-41.06
CCOCCS(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250004981732	0	36	-1.0	-43.55	313.85	-4.02	-47.57
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004981732	1	37	0.0	-45.67	314.98	-3.71	-49.38
CCCCC(N)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981733	0	38	-1.0	-45.85	321.22	-1.56	-47.41
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981733	1	39	0.0	-43.46	324.30	-1.23	-44.69
CCOCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004981734	0	36	-1.0	-45.09	316.20	-0.87	-45.96
CCOCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004981735	0	40	0.0	-48.81	321.98	-0.09	-48.90
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004981736	0	40	0.0	-52.41	318.10	-0.41	-52.82
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004981737	0	40	0.0	-42.72	318.08	-0.16	-42.88
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004981738	0	37	0.0	-53.97	304.92	-1.05	-55.02
CCOCCS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004981739	0	40	0.0	-48.67	319.51	0.23	-48.44
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004981740	0	33	-1.0	-46.07	302.02	-0.52	-46.59
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004981741	0	40	0.0	-74.61	324.99	-1.11	-75.72
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004981742	0	40	0.0	-58.01	318.46	-1.31	-59.32
CCOCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004981743	0	39	0.0	-40.43	315.55	-1.42	-41.85
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004981744	0	32	-1.0	-49.18	291.44	-1.54	-50.72
CCOCCS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004981745	0	33	-1.0	-44.57	285.08	-2.51	-47.08
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004981745	1	34	0.0	-48.81	287.03	-2.23	-51.04
CCOCCS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004981746	0	34	-1.0	-44.74	293.24	-4.23	-48.97
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004981747	0	37	0.0	-44.69	304.39	-0.59	-45.28
CCOCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004981748	0	38	0.0	-38.90	313.41	-2.19	-41.09
CCOCCS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004981748	1	37	-1.0	-47.78	312.85	-3.29	-51.07
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004981749	0	34	-1.0	-44.73	293.24	-4.24	-48.97
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004981750	0	29	-1.0	-49.27	282.88	-2.48	-51.75
CCOCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004981751	0	34	0.0	-60.28	297.10	-3.21	-63.49
CCOCCS(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004981752	0	32	-1.0	-53.69	305.09	-3.98	-57.67
CCOCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004981752	1	33	0.0	-77.77	308.55	-3.58	-81.35
CCOCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004981753	0	39	0.0	-60.80	318.89	-1.80	-62.60
CCOCCS(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004981754	0	32	-1.0	-44.65	300.93	-2.28	-46.93
CCOCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004981755	0	36	0.0	-62.66	302.76	-2.03	-64.69
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(N)S1	REAL250004981756	0	32	-1.0	-48.93	299.95	-1.90	-50.83
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004981757	0	40	0.0	-42.38	343.63	-0.71	-43.09
C=CCC1(C(=O)[N-]S(=O)(=O)CCOCC)CCC[NH2+]1	REAL250004981758	0	41	0.0	-42.67	334.22	1.01	-41.66
CCOCCS(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004981759	0	37	-1.0	-56.08	319.63	-3.40	-59.48
CCOCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004981760	0	40	0.0	-37.38	316.29	-0.09	-37.47
CCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004981761	0	36	0.0	-38.87	295.74	-2.16	-41.03
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004981762	0	34	-1.0	-53.77	305.21	-2.24	-56.01
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004981763	0	34	0.0	-77.28	305.24	-2.37	-79.65
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004981763	1	33	-1.0	-51.15	301.77	-2.77	-53.92
CCOCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004981764	0	38	0.0	-42.90	309.43	-0.47	-43.37
CCOCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004981765	0	34	0.0	-55.06	292.31	-1.51	-56.57
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004981766	0	39	0.0	-58.88	317.35	-3.21	-62.09
CCOCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004981767	0	41	0.0	-40.93	341.24	-1.04	-41.97
CCOCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004981768	0	37	0.0	-39.50	306.20	-0.99	-40.49
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004981769	0	33	-1.0	-42.52	297.64	-0.27	-42.79
CCOCCS(=O)(=O)[N-]C(=O)C(N)COC	REAL250004981770	0	33	-1.0	-41.89	293.15	-4.85	-46.74
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004981771	0	38	0.0	-57.63	316.33	-0.40	-58.03
CCOCCS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004981772	0	32	-1.0	-40.80	292.52	-2.82	-43.62
CCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004981773	0	39	0.0	-66.70	309.74	-1.63	-68.33
CCOCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004981774	0	38	0.0	-56.61	318.35	-0.20	-56.81
CCOCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004981775	0	34	0.0	-52.80	288.05	-1.84	-54.64
CCOCCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004981776	0	34	0.0	-60.57	295.72	-3.46	-64.03
CCOCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004981777	0	41	0.0	-44.32	338.34	0.88	-43.44
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004981778	0	35	0.0	-66.96	312.64	-3.26	-70.22
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004981778	1	34	-1.0	-43.55	309.18	-3.66	-47.21
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004981779	0	33	-1.0	-45.66	296.76	-1.67	-47.33
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004981780	0	33	-1.0	-55.74	299.95	-2.19	-57.93
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004981781	0	36	-1.0	-50.37	312.59	-0.01	-50.38
CCOCCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004981782	0	45	0.0	-37.99	351.67	0.90	-37.09
CCOCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004981783	0	41	0.0	-52.78	338.13	-1.78	-54.56
CCOCCS(=O)(=O)[N-]C(=O)C(N)CC(C)CC	REAL250004981784	0	41	-1.0	-46.10	335.09	-1.17	-47.27
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004981784	1	42	0.0	-42.76	338.19	-0.85	-43.61
CCOCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004981785	0	39	0.0	-39.53	324.45	0.05	-39.48
CCOCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004981786	0	37	0.0	-46.17	302.92	-0.51	-46.68
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981787	0	36	0.0	-38.76	302.05	-0.87	-39.63
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981788	0	39	0.0	-38.44	323.53	-0.11	-38.55
CCOCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004981789	0	37	0.0	-36.75	312.03	-0.16	-36.91
CCOCCS(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004981790	0	32	-1.0	-51.30	303.84	-3.95	-55.25
CCOCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004981791	0	38	0.0	-67.21	316.33	-1.50	-68.71
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004981792	0	40	0.0	-55.13	320.74	-0.20	-55.33
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004981793	0	36	0.0	-83.05	321.86	-4.07	-87.12
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004981794	0	37	0.0	-62.26	305.80	-0.76	-63.02
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004981795	0	35	0.0	-61.72	296.44	-2.07	-63.79
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004981795	1	34	-1.0	-48.57	293.27	-3.43	-52.00
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004981796	0	32	-1.0	-53.42	292.49	-1.65	-55.07
CCOCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004981797	0	37	0.0	-42.20	304.04	-1.68	-43.88
CCOCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004981798	0	38	0.0	-44.14	310.45	-2.31	-46.45
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004981798	1	37	-1.0	-43.76	307.38	-3.67	-47.43
CCOCCS(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004981799	0	37	-1.0	-48.65	320.91	0.37	-48.28
CCOCCS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004981800	0	36	-1.0	-42.66	312.30	-1.58	-44.24
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004981800	1	37	0.0	-43.20	312.75	-1.22	-44.42
CCOCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004981801	0	40	0.0	-63.47	328.24	0.01	-63.46
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004981802	0	38	0.0	-79.01	325.39	0.81	-78.20
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004981803	0	31	-1.0	-51.81	287.20	-3.52	-55.33
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981804	0	39	-1.0	-45.68	334.03	-0.99	-46.67
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981804	1	40	0.0	-44.07	337.12	-0.66	-44.73
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004981805	0	35	0.0	-61.69	296.45	-2.07	-63.76
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004981805	1	34	-1.0	-48.70	293.26	-3.43	-52.13
CCOCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004981806	0	42	0.0	-39.07	328.96	-0.94	-40.01
CCOCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004981807	0	40	0.0	-52.01	318.02	-0.31	-52.32
CCOCCS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004981808	0	36	-1.0	-43.23	306.47	-1.79	-45.02
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004981808	1	37	0.0	-44.15	309.21	-1.43	-45.58
CCOCCS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004981809	0	36	0.0	-54.39	302.43	-1.00	-55.39
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004981810	0	36	-1.0	-46.26	315.57	0.05	-46.21
CCOCCS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250004981811	0	36	0.0	-40.16	299.17	-1.04	-41.20
CCOCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004981812	0	34	0.0	-63.85	289.67	-2.35	-66.20
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004981813	0	37	-1.0	-52.95	321.47	0.68	-52.27
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004981814	0	40	0.0	-46.32	317.14	0.00	-46.32
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004981815	0	36	0.0	-60.40	296.98	-2.25	-62.65
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004981816	0	32	-1.0	-55.03	292.35	-2.51	-57.54
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004981817	0	37	0.0	-42.45	313.81	-0.43	-42.88
CCOCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004981818	0	40	0.0	-67.19	315.69	-0.31	-67.50
CCOCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004981819	0	40	0.0	-39.35	325.68	0.03	-39.32
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004981820	0	40	0.0	-53.15	315.39	-0.23	-53.38
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004981821	0	36	0.0	-66.40	317.64	-2.30	-68.70
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004981821	1	35	-1.0	-47.58	314.18	-2.71	-50.29
CCOCCS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004981822	0	39	0.0	-64.05	328.03	-0.10	-64.15
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004981823	0	37	-1.0	-51.64	319.42	0.63	-51.01
CCOCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004981824	0	35	-1.0	-53.69	312.45	-1.67	-55.36
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC)=C1	REAL250004981825	0	36	-1.0	-51.74	316.49	0.29	-51.45
CCOCCS(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004981826	0	41	-1.0	-42.83	340.74	-1.02	-43.85
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004981826	1	42	0.0	-43.54	341.87	-0.71	-44.25
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004981827	0	40	0.0	-54.00	321.08	-1.27	-55.27
CCOCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004981828	0	41	0.0	-59.23	320.67	0.05	-59.18
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004981829	0	42	0.0	-39.06	328.96	-0.94	-40.00
CCOCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004981830	0	43	0.0	-37.83	346.02	0.56	-37.27
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004981831	0	31	-1.0	-40.29	282.77	-2.89	-43.18
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004981831	1	32	0.0	-38.49	287.46	-1.49	-39.98
CCOCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004981832	0	37	0.0	-42.18	301.30	-0.71	-42.89
CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004981833	0	33	-1.0	-47.29	293.48	-6.95	-54.24
CCOCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004981834	0	39	-1.0	-45.55	321.90	-1.27	-46.82
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004981834	1	40	0.0	-49.73	325.06	-1.03	-50.76
CCOCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004981835	0	42	-1.0	-45.63	332.81	-0.56	-46.19
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004981835	1	43	0.0	-48.34	333.74	-0.37	-48.71
CCOCCS(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004981836	0	38	-1.0	-45.91	313.28	-1.52	-47.43
CCOCCS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004981837	0	37	-1.0	-44.70	313.31	-3.68	-48.38
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004981837	1	38	0.0	-44.17	316.03	-3.37	-47.54
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004981838	0	42	0.0	-40.45	333.56	-0.79	-41.24
CCOCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004981839	0	43	0.0	-56.02	344.54	0.92	-55.10
CCOCCS(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC	REAL250004981840	0	38	-1.0	-47.06	335.63	-2.27	-49.33
CCOCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004981840	1	39	0.0	-53.29	336.77	-1.97	-55.26
CCOCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004981841	0	35	-1.0	-43.02	313.74	-3.03	-46.05
CCOCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004981842	0	43	0.0	-61.53	344.17	-0.25	-61.78
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004981843	0	35	0.0	-38.50	292.55	-4.17	-42.67
CCOCCS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004981844	0	35	-1.0	-46.11	300.87	-3.73	-49.84
CCOCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004981844	1	36	0.0	-42.50	292.51	-2.15	-44.65
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004981845	0	37	0.0	-39.41	313.35	-3.61	-43.02
CCOCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004981846	0	38	0.0	-56.66	313.13	-0.02	-56.68
CCOCCS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004981847	0	33	-1.0	-43.07	287.28	-2.14	-45.21
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004981847	1	34	0.0	-43.42	292.00	-1.88	-45.30
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004981848	0	39	0.0	-42.47	332.05	-1.89	-44.36
CCOCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004981849	0	39	-1.0	-47.87	317.27	-1.41	-49.28
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004981849	1	40	0.0	-50.58	319.38	-1.10	-51.68
CCOCCS(=O)(=O)[N-]C(=O)C1=C(N)C(C)=NS1	REAL250004981850	0	32	-1.0	-45.96	298.23	-2.25	-48.21
CCOCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004981851	0	40	0.0	-52.64	319.12	-0.63	-53.27
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004981852	0	36	0.0	-42.31	313.13	-3.85	-46.16
CCOCCS(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004981852	1	35	-1.0	-43.35	309.66	-4.24	-47.59
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004981853	0	43	0.0	-59.04	329.40	-0.04	-59.08
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004981854	0	36	0.0	-73.98	317.33	-2.28	-76.26
CCOCCS(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004981855	0	32	-1.0	-41.18	294.14	-2.62	-43.80
CCOCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004981856	0	41	0.0	-52.21	331.01	-2.31	-54.52
CCOCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004981857	0	43	0.0	-55.99	344.54	0.92	-55.07
CCOCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004981858	0	42	-1.0	-43.45	333.67	-0.99	-44.44
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004981858	1	43	0.0	-49.65	342.93	-0.61	-50.26
CCOCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004981859	0	39	0.0	-71.76	328.69	-3.01	-74.77
CCOCCS(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004981860	0	37	-1.0	-42.66	317.04	-3.55	-46.21
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004981860	1	38	0.0	-53.19	320.44	-3.27	-56.46
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004981861	0	43	0.0	-57.29	332.18	-0.65	-57.94
CCOCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004981862	0	43	0.0	-52.09	342.35	-0.15	-52.24
CCOCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004981863	0	38	0.0	-72.52	317.08	-2.40	-74.92
CCOCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004981864	0	36	0.0	-65.67	301.97	-2.25	-67.92
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004981865	0	41	0.0	-58.37	329.70	0.07	-58.30
CCOCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004981866	0	40	0.0	-57.67	328.72	0.22	-57.45
CCOCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250004981867	0	34	0.0	-47.08	293.28	-1.22	-48.30
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981868	0	38	-1.0	-45.83	321.22	-1.56	-47.39
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981868	1	39	0.0	-43.45	324.30	-1.23	-44.68
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004981869	0	32	-1.0	-47.71	291.82	-1.53	-49.24
CCOCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004981870	0	41	0.0	-67.02	333.40	-2.91	-69.93
CCOCCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004981871	0	43	0.0	-55.30	343.36	0.41	-54.89
CCOCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004981872	0	41	0.0	-50.12	336.31	-1.53	-51.65
CCOCCS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004981873	0	37	-1.0	-47.32	311.17	-5.35	-52.67
CCOCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004981873	1	38	0.0	-48.55	314.33	-5.07	-53.62
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004981874	0	43	0.0	-37.37	338.67	0.60	-36.77
CCOCCS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004981875	0	36	-1.0	-43.50	308.58	-2.05	-45.55
CCOCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004981876	0	36	0.0	-44.17	302.79	-2.93	-47.10
CCOCCS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004981876	1	35	-1.0	-45.81	299.26	-4.12	-49.93
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004981877	0	37	0.0	-66.73	306.76	-1.75	-68.48
CCOCCS(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004981878	0	35	-1.0	-43.34	314.90	-1.24	-44.58
CCOCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004981879	0	35	0.0	-62.83	295.70	-0.73	-63.56
C=CCC(N)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981880	0	33	-1.0	-42.42	293.49	-2.56	-44.98
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981880	1	34	0.0	-40.77	295.62	-2.25	-43.02
CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004981881	0	33	-1.0	-46.59	289.28	-6.24	-52.83
CCOCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004981882	0	41	0.0	-78.82	326.95	-0.79	-79.61
CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004981883	0	33	-1.0	-46.59	289.28	-6.24	-52.83
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004981884	0	37	0.0	-58.56	304.25	-0.79	-59.35
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004981885	0	34	0.0	-44.76	307.29	-1.51	-46.27
CCOCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004981886	0	38	0.0	-66.91	321.85	-1.14	-68.05
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004981887	0	41	0.0	-58.29	334.70	0.45	-57.84
CCOCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004981888	0	41	0.0	-41.63	320.61	0.16	-41.47
CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004981889	0	41	0.0	-56.90	329.07	-0.99	-57.89
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004981890	0	34	0.0	-50.97	301.64	-2.48	-53.45
CCOCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004981890	1	33	-1.0	-46.97	298.19	-2.88	-49.85
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004981891	0	41	0.0	-38.44	328.55	0.46	-37.98
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004981892	0	40	0.0	-58.92	325.10	-0.18	-59.10
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004981893	0	43	0.0	-70.98	335.65	-0.66	-71.64
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004981894	0	41	0.0	-37.36	337.68	0.76	-36.60
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)N=C1C	REAL250004981895	0	34	-1.0	-43.97	303.07	-0.54	-44.51
CCOCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004981896	0	37	-1.0	-44.78	317.65	-3.36	-48.14
CCOCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004981896	1	38	0.0	-46.72	319.95	-3.29	-50.01
CCOCCS(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004981897	0	40	-1.0	-42.55	332.40	-2.68	-45.23
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004981897	1	41	0.0	-45.78	333.83	-2.56	-48.34
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004981898	0	40	0.0	-41.52	314.54	-0.04	-41.56
CCOCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004981899	0	38	0.0	-38.46	319.42	-1.23	-39.69
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004981900	0	40	0.0	-58.92	325.10	-0.18	-59.10
CCOCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004981901	0	34	0.0	-72.20	307.82	-2.18	-74.38
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004981902	0	37	0.0	-39.51	306.19	-0.99	-40.50
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004981903	0	37	0.0	-39.57	306.69	-1.00	-40.57
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004981904	0	37	0.0	-39.12	311.85	-0.46	-39.58
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCOCC)C[NH2+]C1	REAL250004981905	0	38	0.0	-57.65	319.03	-0.83	-58.48
CCOCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004981906	0	43	0.0	-58.38	339.97	0.20	-58.18
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004981907	0	40	0.0	-41.21	319.20	0.04	-41.17
CCOCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004981908	0	34	0.0	-48.50	300.02	-2.54	-51.04
CCOCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004981909	0	40	0.0	-38.25	325.67	0.01	-38.24
CCOCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004981910	0	36	0.0	-50.49	317.52	-2.59	-53.08
CCOCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004981910	1	35	-1.0	-45.58	314.23	-2.91	-48.49
CCOCCS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004981911	0	38	-1.0	-44.34	309.99	-1.85	-46.19
CCOCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004981911	1	39	0.0	-46.20	310.98	-1.60	-47.80
CCOCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004981912	0	41	0.0	-39.58	333.37	0.38	-39.20
CCOCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004981913	0	37	0.0	-51.50	310.16	-0.70	-52.20
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004981914	0	40	0.0	-43.61	318.15	-0.22	-43.83
CCOCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004981915	0	37	0.0	-65.07	318.05	-3.37	-68.44
CCOCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004981916	0	38	0.0	-41.76	314.27	0.07	-41.69
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004981917	0	43	0.0	-78.64	343.26	-0.35	-78.99
CCOCCS(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004981918	0	42	-1.0	-44.95	325.47	-0.11	-45.06
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004981918	1	43	0.0	-47.85	319.54	-0.35	-48.20
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004981919	0	41	0.0	-44.00	321.05	0.32	-43.68
CCOCCS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004981920	0	33	-1.0	-51.43	299.71	-2.62	-54.05
CCOCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004981921	0	38	0.0	-65.92	321.68	-1.17	-67.09
CCOCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004981922	0	37	0.0	-64.57	313.73	-1.55	-66.12
CCOCCS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004981923	0	40	0.0	-70.22	332.58	-0.79	-71.01
CCOCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004981924	0	37	0.0	-67.32	310.44	-1.64	-68.96
CCOCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004981925	0	37	0.0	-51.44	305.62	-1.82	-53.26
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004981926	0	35	-1.0	-41.49	311.25	-2.96	-44.45
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004981926	1	36	0.0	-37.81	314.45	-2.63	-40.44
CCOCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004981927	0	41	0.0	-58.78	342.51	-0.37	-59.15
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004981928	0	40	0.0	-36.37	325.35	0.19	-36.18
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004981929	0	41	0.0	-41.62	321.27	-0.13	-41.75
CCOCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004981930	0	41	0.0	-66.55	325.02	0.92	-65.63
CCOCCS(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004981931	0	40	-1.0	-46.67	331.87	-2.57	-49.24
CCOCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004981932	0	41	0.0	-60.54	329.13	0.10	-60.44
CCOCCS(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250004981933	0	39	0.0	-61.53	321.21	-1.22	-62.75
CCOCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004981934	0	37	0.0	-61.69	311.70	-1.32	-63.01
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004981935	0	36	0.0	-51.33	306.72	-0.83	-52.16
CCOCCS(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004981936	0	40	-1.0	-48.48	325.35	-0.64	-49.12
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004981936	1	41	0.0	-48.10	327.93	-0.56	-48.66
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004981937	0	40	0.0	-66.08	325.01	-1.12	-67.20
CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004981938	0	36	-1.0	-48.42	308.70	-3.93	-52.35
CCOCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004981939	0	40	0.0	-63.35	324.83	-0.31	-63.66
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004981940	0	40	0.0	-40.25	326.67	-0.33	-40.58
CCOCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004981941	0	40	0.0	-39.35	326.78	-0.25	-39.60
CCOCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004981942	0	38	0.0	-47.42	314.52	-2.99	-50.41
CCOCCS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004981943	0	34	-1.0	-44.80	293.83	-2.02	-46.82
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004981943	1	35	0.0	-48.21	297.25	-1.77	-49.98
CCOCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004981944	0	33	0.0	-64.43	291.26	-2.72	-67.15
CCOCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004981945	0	42	0.0	-54.56	334.48	-0.43	-54.99
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004981946	0	43	0.0	-55.95	336.54	0.50	-55.45
CCOCCS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004981947	0	39	-1.0	-43.69	319.78	-1.09	-44.78
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004981947	1	40	0.0	-44.64	324.28	-0.70	-45.34
CCOCCS(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004981948	0	42	-1.0	-46.97	347.10	-0.69	-47.66
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004981948	1	43	0.0	-44.41	349.48	-0.35	-44.76
CCOCCS(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004981949	0	32	-1.0	-43.20	294.18	-2.91	-46.11
CCOCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004981950	0	40	0.0	-46.93	322.89	-0.33	-47.26
CCOCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004981951	0	33	-1.0	-54.78	297.75	-2.80	-57.58
CCOCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004981952	0	41	0.0	-42.36	328.17	0.53	-41.83
CCOCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004981953	0	40	0.0	-64.57	325.30	-1.26	-65.83
CCOCCS(=O)(=O)[N-]C(=O)C(N)CCOC(C)C	REAL250004981954	0	42	-1.0	-43.75	355.98	-2.30	-46.05
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004981954	1	43	0.0	-45.61	357.10	-1.99	-47.60
CCOCCC(N)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981955	0	39	-1.0	-43.64	335.70	-3.05	-46.69
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004981955	1	40	0.0	-45.75	336.83	-2.75	-48.50
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004981956	0	40	0.0	-40.21	326.66	-0.31	-40.52
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004981957	0	38	0.0	-64.56	318.64	-3.33	-67.89
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCC	REAL250004981958	0	37	0.0	-50.94	319.52	-0.28	-51.22
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004981959	0	40	0.0	-63.92	322.03	-0.09	-64.01
CCOCCS(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004981960	0	41	-1.0	-42.62	333.08	-0.83	-43.45
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004981960	1	42	0.0	-40.85	331.10	-0.80	-41.65
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004981961	0	40	0.0	-66.05	324.99	-1.12	-67.17
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004981962	0	41	0.0	-72.30	334.15	-1.84	-74.14
CCOCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004981963	0	36	-1.0	-46.19	317.78	-3.38	-49.57
CCOCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004981964	0	40	0.0	-60.56	326.16	-0.04	-60.60
CCOCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004981965	0	43	0.0	-74.50	334.58	-0.66	-75.16
CCOCCS(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004981966	0	39	-1.0	-49.08	332.35	-0.49	-49.57
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004981967	0	36	0.0	-80.62	318.23	-2.37	-82.99
CCOCCS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004981968	0	32	-1.0	-50.58	296.27	-3.54	-54.12
CCOCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004981968	1	33	0.0	-80.61	299.73	-3.13	-83.74
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004981969	0	37	0.0	-58.46	307.15	-1.85	-60.31
CCOCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004981970	0	43	0.0	-51.60	340.83	-0.24	-51.84
CCOCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004981971	0	41	0.0	-57.13	327.39	0.59	-56.54
CCOCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004981972	0	41	0.0	-68.88	330.97	-1.64	-70.52
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004981973	0	41	0.0	-41.83	317.23	-0.46	-42.29
CCOCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004981974	0	41	0.0	-41.53	331.86	1.22	-40.31
CCOCCS(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004981975	0	36	-1.0	-41.94	316.56	-2.07	-44.01
CCOCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004981976	0	35	0.0	-65.80	301.91	-1.63	-67.43
CCOCCS(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004981977	0	37	-1.0	-41.94	317.18	-2.16	-44.10
CCOCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004981977	1	38	0.0	-53.47	320.17	-0.85	-54.32
CCOCCS(=O)(=O)[N-]C(=O)CCCON	REAL250004981978	0	33	-1.0	-47.07	294.53	-2.73	-49.80
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004981979	0	41	0.0	-61.26	336.73	-1.79	-63.05
CCOCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004981980	0	41	0.0	-69.95	337.78	-2.65	-72.60
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004981981	0	42	0.0	-42.04	337.38	-0.81	-42.85
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004981982	0	38	0.0	-46.42	310.72	-1.56	-47.98
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004981982	1	37	-1.0	-43.98	307.64	-2.89	-46.87
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004981983	0	34	0.0	-66.82	303.98	-4.24	-71.06
CCOCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004981983	1	34	0.0	-83.01	303.88	-4.24	-87.25
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004981983	1	33	-1.0	-44.94	300.52	-4.65	-49.59
CCOCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004981984	0	40	0.0	-36.72	322.33	0.21	-36.51
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004981985	0	41	0.0	-66.11	328.18	0.10	-66.01
CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250004981986	0	33	-1.0	-41.88	293.15	-4.85	-46.73
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004981987	0	39	0.0	-40.41	315.55	-1.43	-41.84
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004981988	0	39	0.0	-40.42	315.55	-1.42	-41.84
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004981989	0	40	0.0	-36.70	322.33	0.21	-36.49
CCOCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004981990	0	38	0.0	-45.49	317.92	-0.56	-46.05
CCOCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004981991	0	32	-1.0	-45.94	303.16	-3.08	-49.02
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004981992	0	42	0.0	-42.05	337.43	-0.81	-42.86
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004981993	0	40	0.0	-63.95	322.04	-0.08	-64.03
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004981994	0	33	-1.0	-49.09	288.44	-1.83	-50.92
CCOCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004981995	0	38	0.0	-64.08	315.20	-0.26	-64.34
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004981996	0	41	0.0	-54.98	335.25	0.08	-54.90
CCOCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004981997	0	43	0.0	-41.81	330.21	1.04	-40.77
CCOCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004981998	0	41	0.0	-43.51	332.36	0.84	-42.67
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004981999	0	38	0.0	-43.24	305.32	-3.44	-46.68
CCOCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004982000	0	36	0.0	-40.56	298.90	-1.93	-42.49
CCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004982001	0	36	0.0	-40.53	298.90	-1.93	-42.46
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004982002	0	37	0.0	-49.31	306.55	-1.81	-51.12
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004982003	0	43	0.0	-65.60	336.87	-0.02	-65.62
CCOCCS(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004982004	0	40	-1.0	-47.75	327.43	-0.67	-48.42
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004982004	1	41	0.0	-45.15	331.23	-0.04	-45.19
CCOCCS(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004982005	0	37	-1.0	-38.88	308.27	-0.36	-39.24
CCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004982005	1	38	0.0	-43.19	311.38	-0.08	-43.27
CCOCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004982006	0	36	0.0	-72.12	307.86	-3.95	-76.07
CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)CSCC	REAL250004982007	0	36	-1.0	-44.00	323.60	-1.77	-45.77
CCOCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004982008	0	33	-1.0	-55.30	300.18	-0.54	-55.84
CCOCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004982009	0	41	0.0	-67.54	334.42	0.32	-67.22
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004982010	0	32	-1.0	-47.83	305.53	-3.75	-51.58
CCOCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004982010	1	33	0.0	-75.18	309.00	-3.35	-78.53
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004982011	0	37	0.0	-66.93	321.78	-2.39	-69.32
CCOCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004982011	1	36	-1.0	-46.15	318.31	-2.79	-48.94
CCOCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004982012	0	45	0.0	-50.53	348.65	0.06	-50.47
CCOCCS(=O)(=O)[N-]C(=O)C(N)COCC	REAL250004982013	0	36	-1.0	-43.99	314.49	-3.82	-47.81
CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004982014	0	36	-1.0	-52.39	318.84	-2.63	-55.02
CCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004982014	1	36	-1.0	-44.94	319.51	-2.58	-47.52
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCC	REAL250004982015	0	35	-1.0	-45.90	299.72	-2.34	-48.24
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC	REAL250004982015	1	36	0.0	-43.37	302.81	-2.01	-45.38
CCOCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004982016	0	40	0.0	-52.73	320.42	-0.46	-53.19
CCOCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004982017	0	36	0.0	-65.66	302.90	-2.15	-67.81
CCOCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004982018	0	36	0.0	-83.74	321.24	-2.37	-86.11
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004982019	0	37	0.0	-45.58	306.27	-1.30	-46.88
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004982020	0	38	0.0	-55.77	312.36	-1.47	-57.24
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004982021	0	38	0.0	-68.88	311.58	-0.39	-69.27
CCOCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004982022	0	38	0.0	-66.68	317.73	-3.37	-70.05
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004982023	0	41	0.0	-58.09	330.49	-2.77	-60.86
CCOCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004982024	0	41	0.0	-58.63	326.18	-0.50	-59.13
CCOCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004982025	0	38	0.0	-66.84	310.52	-0.07	-66.91
CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004982026	0	41	0.0	-54.21	329.92	0.12	-54.09
CCOCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004982027	0	37	0.0	-65.39	308.22	-1.85	-67.24
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004982028	0	38	0.0	-66.93	318.64	-0.94	-67.87
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004982029	0	39	0.0	-44.06	316.11	-2.39	-46.45
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004982030	0	41	0.0	-62.09	331.46	-0.77	-62.86
CCOCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004982031	0	34	-1.0	-51.75	304.78	-2.67	-54.42
CCOCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004982031	1	35	0.0	-68.24	308.25	-1.16	-69.40
CCOCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004982032	0	41	0.0	-65.71	333.65	-0.49	-66.20
CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004982033	0	40	0.0	-52.37	321.61	-0.44	-52.81
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004982034	0	41	0.0	-57.21	332.88	-0.86	-58.07
CCOCCS(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004982034	1	40	-1.0	-49.00	330.17	-2.08	-51.08
CCOCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004982035	0	40	0.0	-63.53	326.41	-1.21	-64.74
CCOCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004982036	0	38	0.0	-51.70	311.64	-0.44	-52.14
CCOCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004982037	0	41	0.0	-68.40	321.11	0.33	-68.07
CCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004982038	0	38	0.0	-53.71	316.24	-0.37	-54.08
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004982039	0	43	0.0	-60.18	341.03	0.11	-60.07
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004982040	0	37	0.0	-75.17	315.20	-1.60	-76.77
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004982041	0	37	0.0	-66.99	316.42	-1.56	-68.55
CCOCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004982042	0	35	0.0	-73.63	300.66	-1.60	-75.23
CCOCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004982043	0	41	0.0	-50.67	326.40	-0.67	-51.34
CCOCCS(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004982044	0	40	-1.0	-48.10	325.57	-2.97	-51.07
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004982044	1	41	0.0	-45.31	330.34	-2.37	-47.68
CCOCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004982045	0	35	0.0	-56.34	295.87	-0.92	-57.26
CCOCCS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004982046	0	33	-1.0	-40.20	297.72	-2.28	-42.48
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004982047	0	37	-1.0	-44.67	310.32	-3.20	-47.87
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004982047	1	38	0.0	-38.28	312.82	-1.93	-40.21
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004982048	0	38	0.0	-39.67	308.22	-0.28	-39.95
CCOCCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004982049	0	41	0.0	-41.91	337.52	-1.58	-43.49
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250004982050	0	41	0.0	-40.21	340.96	-1.42	-41.63
CCOCCS(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004982051	0	40	-1.0	-43.53	331.58	-0.46	-43.99
CCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004982051	1	41	0.0	-47.65	329.04	0.08	-47.57
CCOCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004982052	0	37	0.0	-79.12	326.86	-2.56	-81.68
CCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004982053	0	37	0.0	-55.65	306.85	-0.84	-56.49
COCCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004982054	0	42	0.0	-53.36	333.38	-1.24	-54.60
COCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004982055	0	35	-1.0	-42.66	297.04	-2.75	-45.41
COCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004982055	1	36	0.0	-42.93	298.38	-2.47	-45.40
COCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004982056	0	35	-1.0	-45.82	295.00	-2.81	-48.63
COCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004982056	1	36	0.0	-42.83	298.10	-2.48	-45.31
COCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004982057	0	41	0.0	-40.61	323.70	-2.81	-43.42
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC	REAL250004982058	0	36	0.0	-40.72	298.54	-2.14	-42.86
COCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004982059	0	43	0.0	-40.99	335.33	-0.52	-41.51
COCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004982060	0	34	0.0	-38.52	283.80	-1.49	-40.01
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC	REAL250004982061	0	36	0.0	-40.74	298.55	-2.14	-42.88
COCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004982062	0	38	0.0	-71.32	304.53	-1.44	-72.76
COCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004982063	0	37	0.0	-36.73	300.48	-0.76	-37.49
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004982064	0	35	0.0	-69.82	294.87	-2.03	-71.85
COCCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC1CC2	REAL250004982065	0	40	-1.0	-49.65	312.87	-1.50	-51.15
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004982065	1	41	0.0	-48.75	315.54	-1.16	-49.91
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC)CCCC1	REAL250004982066	0	37	0.0	-46.44	297.46	-0.91	-47.35
COCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1F	REAL250004982067	0	33	-1.0	-49.20	298.58	-1.65	-50.85
COCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004982068	0	35	0.0	-46.08	288.64	-1.25	-47.33
COCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004982069	0	30	-1.0	-49.80	275.99	-2.76	-52.56
COCCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004982070	0	41	0.0	-45.82	326.85	-1.55	-47.37
COCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004982071	0	35	0.0	-44.96	289.12	-1.45	-46.41
COCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004982072	0	38	0.0	-63.89	306.05	-0.51	-64.40
COCCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004982073	0	41	0.0	-72.47	332.42	-0.78	-73.25
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982074	0	33	-1.0	-45.65	290.67	-2.74	-48.39
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982074	1	34	0.0	-44.24	293.76	-2.41	-46.65
COCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CS1	REAL250004982075	0	32	-1.0	-45.83	301.76	-3.88	-49.71
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC	REAL250004982076	0	39	0.0	-40.90	320.04	-1.35	-42.25
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004982077	0	39	0.0	-46.79	332.51	-2.09	-48.88
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004982078	0	31	0.0	-79.19	292.06	-2.35	-81.54
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC	REAL250004982079	0	39	0.0	-40.91	320.04	-1.35	-42.26
COCCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004982080	0	38	0.0	-61.85	317.82	-0.91	-62.76
COCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004982081	0	37	0.0	-57.66	306.86	-0.74	-58.40
COCCS(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004982082	0	43	0.0	-67.11	335.12	0.05	-67.06
COCCS(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004982083	0	43	0.0	-69.20	335.29	0.09	-69.11
COCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004982084	0	33	0.0	-78.57	306.33	-3.89	-82.46
COCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)N)=N1	REAL250004982084	1	32	-1.0	-51.53	304.01	-4.23	-55.76
COCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004982085	0	35	0.0	-39.08	300.15	-1.00	-40.08
COCCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004982086	0	41	0.0	-60.86	318.00	-0.25	-61.11
COCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004982087	0	34	0.0	-54.45	279.76	-1.96	-56.41
COCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004982088	0	35	0.0	-70.29	288.74	-0.89	-71.18
COCCS(=O)(=O)[N-]C(=O)C(N)C1CCCCCC1	REAL250004982089	0	42	-1.0	-43.96	327.38	-1.19	-45.15
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004982089	1	43	0.0	-43.86	327.84	-0.43	-44.29
COCCS(=O)(=O)[N-]C(=O)CC1CNC2=CC=CC=C21	REAL250004982090	0	37	-1.0	-44.70	319.31	0.14	-44.56
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982091	0	39	0.0	-48.40	306.80	-2.35	-50.75
COCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004982092	0	40	0.0	-40.15	307.43	-1.67	-41.82
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004982093	0	37	0.0	-79.80	316.67	-1.31	-81.11
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNCC2=N1	REAL250004982093	1	36	-1.0	-52.60	313.50	-2.71	-55.31
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004982094	0	37	0.0	-58.14	300.73	-1.60	-59.74
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)CCOC	REAL250004982095	0	36	-1.0	-44.30	326.64	-2.43	-46.73
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC	REAL250004982095	1	37	0.0	-37.55	327.36	-2.09	-39.64
COCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004982096	0	36	-1.0	-45.35	315.11	-0.12	-45.47
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004982097	0	38	0.0	-88.58	323.84	-0.29	-88.87
COCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004982098	0	41	0.0	-54.66	326.88	-1.80	-56.46
COCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004982099	0	38	0.0	-50.78	314.96	-2.46	-53.24
COCCS(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004982100	0	36	-1.0	-46.93	322.16	-1.97	-48.90
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004982100	1	37	0.0	-55.11	323.29	-1.67	-56.78
COCCS(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004982101	0	34	-1.0	-42.97	296.77	-4.88	-47.85
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004982102	0	34	0.0	-44.01	285.60	-2.25	-46.26
COCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004982103	0	39	0.0	-42.64	305.78	-1.86	-44.50
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004982104	0	42	0.0	-40.25	316.93	-1.45	-41.70
COCCS(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004982105	0	33	-1.0	-47.57	298.73	-2.79	-50.36
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004982105	1	34	0.0	-49.94	301.77	-2.45	-52.39
COCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004982106	0	37	0.0	-65.65	299.44	-2.13	-67.78
COCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004982107	0	38	0.0	-68.70	309.55	-0.43	-69.13
CCC1(C(=O)[N-]S(=O)(=O)CCOC)CCC[NH2+]1	REAL250004982108	0	37	0.0	-43.87	298.12	-0.43	-44.30
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004982109	0	34	0.0	-57.78	288.81	-1.54	-59.32
COCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004982110	0	31	0.0	-74.96	283.69	-3.34	-78.30
COCCS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004982110	1	30	-1.0	-49.80	280.23	-3.75	-53.55
COCCS(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004982111	0	30	-1.0	-45.63	270.87	-3.27	-48.90
COCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004982112	0	37	0.0	-73.40	329.14	-1.57	-74.97
COCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004982113	0	34	0.0	-55.57	287.73	-3.81	-59.38
COCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004982114	0	34	0.0	-57.16	289.72	-2.53	-59.69
COCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004982115	0	35	0.0	-80.55	299.85	-1.97	-82.52
COCCS(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004982116	0	37	-1.0	-47.70	306.96	-1.71	-49.41
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004982116	1	38	0.0	-50.73	310.21	-1.43	-52.16
COCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004982117	0	36	0.0	-78.67	311.30	-0.32	-78.99
COCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004982118	0	42	0.0	-45.75	323.49	-1.38	-47.13
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCOC	REAL250004982119	0	37	0.0	-54.53	303.74	-1.06	-55.59
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004982120	0	41	0.0	-70.25	334.41	0.41	-69.84
COCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004982121	0	34	0.0	-68.63	288.98	-2.54	-71.17
COCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004982122	0	34	0.0	-61.10	287.65	-1.73	-62.83
COCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004982123	0	35	0.0	-49.38	291.37	-4.53	-53.91
COCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004982124	0	36	-1.0	-44.15	312.90	-4.04	-48.19
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004982125	0	34	0.0	-38.25	279.56	-2.50	-40.75
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004982126	0	37	0.0	-65.96	303.15	-2.09	-68.05
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004982127	0	37	0.0	-45.13	292.26	-2.10	-47.23
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004982128	0	37	0.0	-55.82	296.61	-2.30	-58.12
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004982129	0	40	0.0	-44.58	309.40	-1.57	-46.15
COCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004982130	0	37	0.0	-66.90	304.00	-2.02	-68.92
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004982131	0	37	0.0	-61.12	303.52	-1.02	-62.14
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004982132	0	33	-1.0	-48.22	292.92	-1.13	-49.35
COCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004982133	0	36	0.0	-57.26	294.02	-0.98	-58.24
COCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004982134	0	38	0.0	-36.09	315.61	-0.16	-36.25
COCCS(=O)(=O)[N-]C(=O)C(C)N1CCNCC1=O	REAL250004982135	0	37	-1.0	-56.17	310.92	-3.09	-59.26
COCCS(=O)(=O)[N-]C(=O)C(C)(C)N1C=C(N)C=N1	REAL250004982136	0	36	-1.0	-46.44	315.37	-2.64	-49.08
COCCS(=O)(=O)[N-]C(=O)C(C)(C)N1C=CC(N)=N1	REAL250004982137	0	36	-1.0	-45.69	315.15	-1.65	-47.34
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004982138	0	39	0.0	-46.05	305.98	-2.32	-48.37
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004982139	0	38	0.0	-41.23	307.00	-0.90	-42.13
COCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004982140	0	38	0.0	-45.60	315.71	-2.66	-48.26
COCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004982141	0	35	0.0	-61.36	290.19	-3.12	-64.48
COCCS(=O)(=O)[N-]C(=O)C1CC2=C(C)C=CC=C2N1	REAL250004982142	0	37	-1.0	-47.56	320.91	0.32	-47.24
COCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004982143	0	38	0.0	-69.36	317.36	-0.38	-69.74
COCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004982144	0	36	0.0	-54.88	297.82	-3.22	-58.10
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004982145	0	38	0.0	-54.61	301.08	-3.00	-57.61
COCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004982146	0	32	0.0	-45.14	270.73	-3.40	-48.54
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982147	0	30	-1.0	-44.26	286.22	-2.99	-47.25
COCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004982148	0	34	0.0	-77.59	301.27	-2.69	-80.28
COCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(CN)O1	REAL250004982148	1	33	-1.0	-51.54	297.81	-3.10	-54.64
COCCS(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004982149	0	39	0.0	-48.16	321.15	-3.90	-52.06
COCCS(=O)(=O)[N-]C(=O)C1(COC)CNCCO1	REAL250004982149	1	38	-1.0	-46.76	318.08	-5.25	-52.01
COCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004982150	0	34	0.0	-45.11	295.53	-3.26	-48.37
COCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004982151	0	37	0.0	-51.47	316.54	-0.24	-51.71
COCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004982152	0	38	0.0	-56.66	314.54	-0.48	-57.14
COCCS(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004982153	0	41	0.0	-40.01	310.00	-2.19	-42.20
COCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004982154	0	29	-1.0	-52.62	270.82	-7.30	-59.92
COCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004982154	1	30	0.0	-55.11	274.29	-6.90	-62.01
COCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004982155	0	31	0.0	-57.29	279.31	-3.03	-60.32
COCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004982156	0	38	0.0	-55.64	304.26	-0.80	-56.44
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCOC	REAL250004982157	0	38	0.0	-58.56	319.98	-0.49	-59.05
COCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004982158	0	40	0.0	-65.97	310.20	-1.57	-67.54
COCCS(=O)(=O)[N-]C(=O)CCC1=C(N)C=NN1C	REAL250004982159	0	36	-1.0	-44.81	319.00	-2.61	-47.42
COCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004982160	0	37	0.0	-51.92	304.02	-1.19	-53.11
COCCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004982161	0	37	0.0	-86.01	325.73	-2.81	-88.82
COCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004982162	0	35	0.0	-34.24	279.62	-0.51	-34.75
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004982163	0	35	0.0	-57.21	282.98	-1.65	-58.86
COCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004982164	0	35	0.0	-45.34	289.39	-0.95	-46.29
COCCS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004982165	0	33	0.0	-82.78	308.21	-3.80	-86.58
COCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004982166	0	34	0.0	-63.37	282.53	-1.72	-65.09
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004982167	0	30	-1.0	-51.48	274.73	-1.60	-53.08
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004982168	0	30	-1.0	-52.04	274.60	-1.59	-53.63
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004982169	0	34	0.0	-83.84	300.45	-1.43	-85.27
COCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004982170	0	34	0.0	-58.60	282.40	-1.76	-60.36
COCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004982171	0	36	-1.0	-43.31	318.10	-1.04	-44.35
COCCS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004982172	0	35	-1.0	-45.83	295.00	-2.81	-48.64
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004982172	1	36	0.0	-42.82	298.10	-2.48	-45.30
COCCS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004982173	0	30	-1.0	-47.20	271.62	-7.91	-55.11
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004982174	0	30	-1.0	-47.52	270.01	-1.30	-48.82
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004982175	0	37	-1.0	-47.04	318.32	-0.71	-47.75
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004982175	1	38	0.0	-38.68	320.62	0.63	-38.05
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982176	0	39	0.0	-42.45	311.64	-0.63	-43.08
COCCS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004982177	0	33	-1.0	-44.99	294.34	-1.83	-46.82
COCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004982178	0	39	0.0	-73.26	327.43	-1.38	-74.64
COCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004982179	0	35	-1.0	-42.66	288.95	-2.61	-45.27
COCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004982180	0	33	-1.0	-48.02	279.33	-2.86	-50.88
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004982180	1	34	0.0	-49.80	283.34	-2.66	-52.46
COCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004982181	0	37	0.0	-39.77	315.20	-0.65	-40.42
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004982182	0	34	0.0	-74.52	300.45	-1.44	-75.96
COCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004982183	0	36	0.0	-71.00	305.94	-2.16	-73.16
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004982184	0	33	-1.0	-51.96	292.49	-0.83	-52.79
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004982185	0	33	-1.0	-53.06	292.38	-0.82	-53.88
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004982186	0	33	-1.0	-47.72	297.11	-1.01	-48.73
COCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004982187	0	33	-1.0	-47.79	297.11	-1.02	-48.81
COCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004982188	0	37	0.0	-61.52	300.19	-1.04	-62.56
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004982189	0	34	-1.0	-52.57	299.60	-0.27	-52.84
COCCS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004982190	0	33	-1.0	-47.43	281.81	-2.53	-49.96
COCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004982190	1	34	0.0	-46.44	285.43	-2.18	-48.62
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982191	0	35	-1.0	-44.01	295.20	-2.66	-46.67
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982191	1	36	0.0	-46.08	296.13	-2.41	-48.49
COCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004982192	0	38	0.0	-61.66	310.71	-0.46	-62.12
COCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004982193	0	31	0.0	-63.97	278.85	-6.66	-70.63
COCCS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004982193	1	30	-1.0	-43.62	275.56	-7.07	-50.69
COCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004982194	0	36	0.0	-61.11	295.93	-3.88	-64.99
COCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004982195	0	34	0.0	-40.14	294.98	-0.80	-40.94
COCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004982196	0	37	0.0	-58.07	296.62	-2.27	-60.34
COCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004982197	0	34	0.0	-50.24	294.85	-1.08	-51.32
COCCS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004982198	0	33	-1.0	-43.24	294.90	-0.58	-43.82
COCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004982199	0	36	0.0	-50.37	302.03	-1.27	-51.64
COCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004982200	0	38	0.0	-50.93	301.42	-2.96	-53.89
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004982201	0	34	0.0	-38.72	282.50	-1.46	-40.18
COCCS(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004982202	0	33	-1.0	-43.29	303.05	-2.82	-46.11
COCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004982202	1	34	0.0	-46.60	304.19	-2.51	-49.11
COCCS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004982203	0	33	-1.0	-47.28	294.36	-1.83	-49.11
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004982204	0	34	0.0	-38.70	282.51	-1.46	-40.16
COCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004982205	0	33	-1.0	-46.67	301.10	-2.84	-49.51
COCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004982205	1	34	0.0	-46.62	304.19	-2.51	-49.13
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982206	0	35	-1.0	-45.65	290.48	-2.48	-48.13
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982206	1	36	0.0	-43.44	293.58	-2.16	-45.60
COCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004982207	0	34	0.0	-38.02	284.05	-1.42	-39.44
COCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004982208	0	40	0.0	-65.85	322.46	-0.32	-66.17
COCCS(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004982209	0	37	-1.0	-49.76	314.13	-0.37	-50.13
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004982209	1	38	0.0	-41.52	314.73	1.19	-40.33
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004982210	0	32	0.0	-61.67	274.59	-3.03	-64.70
COCCS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004982210	1	31	-1.0	-48.46	271.42	-4.39	-52.85
COCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004982211	0	36	-1.0	-43.31	318.10	-1.04	-44.35
COCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004982212	0	40	0.0	-68.51	322.62	-0.30	-68.81
COCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004982213	0	38	0.0	-67.72	316.75	-1.39	-69.11
COCCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004982214	0	28	-1.0	-40.99	262.11	-3.89	-44.88
COCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004982214	1	29	0.0	-39.73	265.39	-2.49	-42.22
COCCC(N)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982215	0	33	-1.0	-46.72	290.04	-5.01	-51.73
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982215	1	34	0.0	-45.72	293.13	-4.68	-50.40
CCCCC(N)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982216	0	35	-1.0	-45.74	299.36	-2.52	-48.26
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982216	1	36	0.0	-43.46	302.45	-2.19	-45.65
COCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004982217	0	33	-1.0	-47.31	294.35	-1.83	-49.14
COCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004982218	0	37	0.0	-48.76	300.12	-1.06	-49.82
COCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004982219	0	37	0.0	-57.33	316.47	-1.01	-58.34
COCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004982220	0	37	0.0	-52.37	296.24	-1.37	-53.74
COCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004982221	0	37	0.0	-42.63	296.23	-1.13	-43.76
COCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004982222	0	34	0.0	-54.00	283.06	-2.01	-56.01
CCC1(C(=O)[N-]S(=O)(=O)CCOC)CC[NH2+]C1	REAL250004982223	0	37	0.0	-48.56	297.65	-0.73	-49.29
COCCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1Cl	REAL250004982224	0	30	-1.0	-50.65	287.24	-1.13	-51.78
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004982225	0	30	-1.0	-45.91	280.16	-1.49	-47.40
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004982226	0	37	0.0	-74.59	303.14	-2.08	-76.67
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004982227	0	37	0.0	-57.98	296.60	-2.27	-60.25
COCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004982228	0	36	0.0	-40.41	293.70	-2.40	-42.81
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004982229	0	29	-1.0	-49.03	269.59	-2.51	-51.54
COCCS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004982230	0	31	-1.0	-44.60	271.39	-5.19	-49.79
COCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004982231	0	34	0.0	-44.69	282.53	-1.56	-46.25
COCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004982232	0	35	0.0	-38.95	291.56	-3.16	-42.11
COCCS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004982232	1	34	-1.0	-47.67	291.00	-4.26	-51.93
COCCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004982233	0	31	-1.0	-44.11	270.68	-5.25	-49.36
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004982234	0	26	-1.0	-49.18	261.03	-3.44	-52.62
COCCS(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004982235	0	29	-1.0	-51.21	283.23	-4.95	-56.16
COCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004982235	1	30	0.0	-77.71	286.70	-4.55	-82.26
COCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004982236	0	36	0.0	-60.75	297.39	-2.53	-63.28
COCCS(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004982237	0	29	-1.0	-44.43	279.07	-3.25	-47.68
COCCS(=O)(=O)[N-]C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004982238	0	37	-1.0	-46.44	319.02	-0.73	-47.17
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(N)S1	REAL250004982239	0	29	-1.0	-48.79	278.09	-2.87	-51.66
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004982240	0	37	0.0	-42.51	321.78	-1.67	-44.18
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1Cl	REAL250004982241	0	30	-1.0	-51.33	287.11	-1.12	-52.45
C=CCC1(C(=O)[N-]S(=O)(=O)CCOC)CCC[NH2+]1	REAL250004982242	0	38	0.0	-42.59	312.36	0.04	-42.55
COCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004982243	0	43	0.0	-49.61	322.63	-1.02	-50.63
COCCS(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004982244	0	34	-1.0	-55.96	297.77	-4.36	-60.32
COCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004982245	0	37	0.0	-37.62	294.22	-0.97	-38.59
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004982246	0	31	-1.0	-53.58	283.36	-3.21	-56.79
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004982247	0	37	-1.0	-52.40	312.04	0.44	-51.96
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004982248	0	31	0.0	-77.29	283.38	-3.33	-80.62
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004982248	1	30	-1.0	-49.19	279.92	-3.74	-52.93
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004982249	0	38	0.0	-58.49	314.65	0.87	-57.62
COCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004982250	0	35	0.0	-42.95	287.57	-1.44	-44.39
COCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004982251	0	31	0.0	-55.10	270.45	-2.47	-57.57
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004982252	0	36	0.0	-58.84	295.50	-4.18	-63.02
COCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004982253	0	38	0.0	-40.99	319.39	-2.01	-43.00
COCCS(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004982254	0	40	0.0	-60.67	333.29	-4.13	-64.80
COCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004982255	0	34	0.0	-39.54	284.35	-1.95	-41.49
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004982256	0	30	-1.0	-42.32	275.79	-1.24	-43.56
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004982257	0	38	0.0	-76.56	320.59	0.62	-75.94
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004982258	0	38	0.0	-68.98	314.99	0.55	-68.43
COCCS(=O)(=O)[N-]C(=O)C(N)CC1CCCCC1	REAL250004982259	0	42	-1.0	-42.80	338.68	-0.86	-43.66
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004982259	1	43	0.0	-43.33	339.73	-0.58	-43.91
COCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1C	REAL250004982260	0	36	-1.0	-44.15	307.21	-0.81	-44.96
COCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(C)C=C1	REAL250004982261	0	36	-1.0	-45.35	315.76	-1.15	-46.50
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004982262	0	35	0.0	-57.60	294.48	-1.37	-58.97
COCCS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004982263	0	29	-1.0	-44.49	267.13	-3.69	-48.18
COCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004982264	0	36	0.0	-66.60	287.88	-2.60	-69.20
COCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004982265	0	35	0.0	-56.53	296.49	-1.16	-57.69
COCCS(=O)(=O)[N-]C(=O)CCC1=CN=C(N)S1	REAL250004982266	0	32	-1.0	-46.07	303.47	-1.90	-47.97
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004982267	0	34	0.0	-68.66	291.60	-1.66	-70.32
COCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004982268	0	38	0.0	-44.33	316.48	-0.09	-44.42
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004982269	0	32	0.0	-66.96	290.79	-4.22	-71.18
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004982269	1	31	-1.0	-43.46	287.32	-4.63	-48.09
COCCS(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004982270	0	30	-1.0	-45.56	274.91	-2.63	-48.19
COCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004982271	0	30	-1.0	-55.54	278.10	-3.16	-58.70
COCCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004982272	0	33	-1.0	-50.15	290.73	-0.98	-51.13
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982273	0	42	0.0	-37.97	329.81	-0.06	-38.03
CNC(C(=O)[N-]S(=O)(=O)CCOC)C1=CN(C)N=C1	REAL250004982274	0	36	-1.0	-49.40	321.19	-3.25	-52.65
C[NH2+]C(C(=O)[N-]S(=O)(=O)CCOC)C1=CN(C)N=C1	REAL250004982274	1	37	0.0	-43.45	320.35	-2.02	-45.47
COCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004982275	0	38	0.0	-52.79	316.27	-2.75	-55.54
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982276	0	38	-1.0	-45.90	313.24	-2.14	-48.04
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982276	1	39	0.0	-42.85	316.34	-1.82	-44.67
COCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004982277	0	36	0.0	-39.51	302.60	-0.92	-40.43
COCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250004982278	0	34	-1.0	-50.16	306.64	-3.86	-54.02
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC)CCC1	REAL250004982279	0	34	0.0	-46.18	281.07	-1.48	-47.66
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982280	0	36	0.0	-38.46	301.68	-1.07	-39.53
COCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004982281	0	34	0.0	-36.78	290.18	-1.12	-37.90
COCCS(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004982282	0	29	-1.0	-51.24	281.98	-4.92	-56.16
COCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004982283	0	35	0.0	-67.12	294.47	-2.47	-69.59
COCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004982284	0	37	0.0	-55.08	298.89	-1.17	-56.25
COCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004982285	0	33	0.0	-82.89	300.00	-5.03	-87.92
COCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004982286	0	34	0.0	-62.23	283.95	-1.73	-63.96
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004982287	0	32	0.0	-61.67	274.59	-3.03	-64.70
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004982287	1	31	-1.0	-48.46	271.42	-4.39	-52.85
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004982288	0	29	-1.0	-53.31	270.63	-2.62	-55.93
COCCS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004982289	0	38	0.0	-37.28	322.04	0.50	-36.78
COCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004982290	0	34	0.0	-42.18	282.19	-2.65	-44.83
COCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004982291	0	35	0.0	-44.05	288.60	-3.28	-47.33
COCCS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004982291	1	34	-1.0	-43.63	285.52	-4.64	-48.27
COCCS(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004982292	0	34	-1.0	-48.51	299.05	-0.59	-49.10
COCCS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004982293	0	33	-1.0	-45.66	289.43	-2.56	-48.22
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004982293	1	34	0.0	-43.22	290.89	-2.19	-45.41
COCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004982294	0	37	0.0	-63.44	306.38	-0.96	-64.40
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004982295	0	35	0.0	-78.97	303.54	-0.16	-79.13
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004982296	0	28	-1.0	-51.60	265.35	-4.49	-56.09
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982297	0	36	-1.0	-45.55	312.18	-1.96	-47.51
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982297	1	37	0.0	-44.11	315.26	-1.63	-45.74
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004982298	0	32	0.0	-61.68	274.60	-3.03	-64.71
COCCS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004982298	1	31	-1.0	-48.48	271.42	-4.39	-52.87
COCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004982299	0	39	0.0	-39.06	307.10	-1.91	-40.97
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004982300	0	37	0.0	-51.99	296.16	-1.27	-53.26
COCCS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004982301	0	33	-1.0	-43.05	284.61	-2.76	-45.81
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004982301	1	34	0.0	-44.16	287.35	-2.39	-46.55
COCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004982302	0	33	-1.0	-46.14	293.72	-0.91	-47.05
COCCS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004982303	0	41	0.0	-59.79	338.07	-0.69	-60.48
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004982304	0	34	-1.0	-52.78	299.61	-0.29	-53.07
COCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004982305	0	37	0.0	-46.28	295.28	-0.96	-47.24
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004982306	0	29	-1.0	-54.81	270.49	-3.48	-58.29
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004982307	0	34	0.0	-42.43	291.96	-1.40	-43.83
COCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004982308	0	37	0.0	-67.13	293.84	-1.28	-68.41
COCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004982309	0	37	0.0	-39.33	303.83	-0.94	-40.27
COCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004982310	0	37	0.0	-52.97	293.54	-1.20	-54.17
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004982311	0	33	0.0	-66.35	295.78	-3.27	-69.62
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004982311	1	32	-1.0	-46.33	292.32	-3.67	-50.00
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCOC	REAL250004982312	0	36	0.0	-64.05	306.18	-1.06	-65.11
COCCS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004982313	0	36	0.0	-82.31	321.50	-4.27	-86.58
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004982314	0	37	0.0	-82.38	318.13	-0.70	-83.08
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004982315	0	34	-1.0	-51.48	297.56	-0.34	-51.82
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004982316	0	32	-1.0	-53.52	290.60	-2.64	-56.16
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)CCOC)=C1	REAL250004982317	0	33	-1.0	-51.54	294.63	-0.68	-52.22
COCCS(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004982318	0	38	-1.0	-42.68	318.88	-1.98	-44.66
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004982318	1	39	0.0	-43.57	320.01	-1.68	-45.25
COCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004982319	0	37	0.0	-54.03	299.22	-2.24	-56.27
COCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004982320	0	38	0.0	-59.17	298.82	-0.92	-60.09
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004982321	0	39	0.0	-39.11	307.10	-1.90	-41.01
COCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004982322	0	40	0.0	-37.87	324.17	-0.41	-38.28
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004982323	0	28	-1.0	-40.35	260.92	-3.86	-44.21
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004982323	1	29	0.0	-38.66	265.61	-2.45	-41.11
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004982324	0	34	0.0	-42.27	279.45	-1.68	-43.95
COCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004982325	0	41	0.0	-56.90	328.04	0.34	-56.56
COCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004982326	0	30	-1.0	-47.20	271.63	-7.91	-55.11
COCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004982327	0	36	-1.0	-45.36	300.05	-2.24	-47.60
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004982327	1	37	0.0	-49.75	303.21	-2.00	-51.75
COCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004982328	0	39	-1.0	-45.34	310.96	-1.52	-46.86
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004982328	1	40	0.0	-48.44	311.89	-1.34	-49.78
COCCS(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004982329	0	35	-1.0	-45.76	291.43	-2.49	-48.25
COCCS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004982330	0	34	-1.0	-44.54	291.46	-4.65	-49.19
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004982330	1	35	0.0	-44.24	294.18	-4.33	-48.57
COCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004982331	0	35	0.0	-42.65	308.98	-0.88	-43.53
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC	REAL250004982332	0	39	0.0	-40.49	311.71	-1.75	-42.24
COCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004982333	0	40	0.0	-55.96	322.69	-0.05	-56.01
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004982334	0	37	0.0	-86.25	321.96	-0.65	-86.90
COCCS(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC	REAL250004982335	0	35	-1.0	-50.81	311.83	-3.26	-54.07
COCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004982335	1	36	0.0	-53.41	314.92	-2.93	-56.34
COCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004982336	0	32	-1.0	-42.84	291.88	-4.00	-46.84
COCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004982337	0	40	0.0	-61.53	322.32	-1.21	-62.74
COCCS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004982338	0	34	-1.0	-50.71	299.33	-2.52	-53.23
COCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004982339	0	32	0.0	-38.56	270.73	-5.13	-43.69
COCCS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004982340	0	32	-1.0	-45.94	279.02	-4.70	-50.64
COCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004982340	1	33	0.0	-42.39	270.66	-3.11	-45.50
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004982341	0	34	0.0	-39.52	291.49	-4.58	-44.10
COCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004982342	0	35	0.0	-56.69	291.28	-0.99	-57.68
COCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004982343	0	36	0.0	-42.52	310.20	-2.85	-45.37
COCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004982344	0	36	-1.0	-47.66	295.41	-2.37	-50.03
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004982344	1	37	0.0	-50.57	297.52	-2.07	-52.64
COCCS(=O)(=O)[N-]C(=O)C1=C(N)C(C)=NS1	REAL250004982345	0	29	-1.0	-45.83	276.38	-3.22	-49.05
COCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004982346	0	37	0.0	-57.29	299.00	-1.56	-58.85
COCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004982347	0	33	0.0	-42.41	291.28	-4.82	-47.23
COCCS(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004982347	1	32	-1.0	-43.30	287.80	-5.21	-48.51
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004982348	0	40	0.0	-59.05	307.53	-1.01	-60.06
COCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004982349	0	33	0.0	-73.88	295.47	-3.25	-77.13
COCCS(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004982350	0	29	-1.0	-41.13	272.28	-3.59	-44.72
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CN)S1	REAL250004982351	0	32	-1.0	-46.72	300.68	-4.14	-50.86
COCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004982351	1	33	0.0	-74.85	304.15	-3.73	-78.58
COCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004982352	0	38	0.0	-52.27	309.15	-3.27	-55.54
COCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004982353	0	40	0.0	-55.96	322.69	-0.05	-56.01
COCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004982354	0	39	-1.0	-43.31	311.81	-1.96	-45.27
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004982354	1	40	0.0	-49.68	321.08	-1.58	-51.26
COCCS(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004982355	0	34	-1.0	-46.43	296.68	-2.08	-48.51
COCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004982356	0	36	0.0	-71.74	306.84	-3.98	-75.72
COCCS(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004982357	0	34	-1.0	-42.49	295.19	-4.52	-47.01
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004982357	1	35	0.0	-53.28	298.59	-4.23	-57.51
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004982358	0	40	0.0	-57.25	310.33	-1.61	-58.86
COCCS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004982359	0	40	0.0	-69.74	320.17	-0.70	-70.44
COCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004982360	0	40	0.0	-52.09	320.49	-1.11	-53.20
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004982361	0	34	0.0	-60.98	295.25	-1.69	-62.67
COCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004982362	0	35	0.0	-72.50	295.23	-3.37	-75.87
COCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004982363	0	35	0.0	-73.11	300.81	-1.18	-74.29
COCCS(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004982363	1	34	-1.0	-57.39	297.70	-2.53	-59.92
COCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004982364	0	35	-1.0	-46.05	311.34	-2.41	-48.46
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004982365	0	38	0.0	-58.33	307.84	-0.89	-59.22
COCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004982366	0	37	0.0	-57.31	306.98	-0.81	-58.12
COCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004982367	0	41	0.0	-64.73	323.32	-3.31	-68.04
COCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004982368	0	41	0.0	-79.07	337.44	-1.74	-80.81
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982369	0	35	-1.0	-42.53	301.32	-2.49	-45.02
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982369	1	36	0.0	-43.45	302.45	-2.19	-45.64
COCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004982370	0	35	-1.0	-42.49	313.05	-2.81	-45.30
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004982371	0	29	-1.0	-47.50	269.97	-2.49	-49.99
COCCS(=O)(=O)[N-]C(=O)C(N)CC1CC=CCC1	REAL250004982372	0	40	-1.0	-45.57	329.01	-0.97	-46.54
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004982372	1	41	0.0	-43.01	332.09	-0.64	-43.65
COCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004982373	0	38	0.0	-67.04	311.55	-3.88	-70.92
COCCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004982374	0	40	0.0	-55.27	321.50	-0.55	-55.82
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC)CC(OC)C1	REAL250004982375	0	38	0.0	-50.10	314.46	-2.49	-52.59
COCCS(=O)(=O)[N-]C(=O)C1(N)CCOCC1(C)C	REAL250004982376	0	40	-1.0	-46.51	310.87	-3.49	-50.00
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004982376	1	41	0.0	-46.62	311.44	-3.08	-49.70
COCCS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004982377	0	34	-1.0	-47.15	289.31	-6.32	-53.47
COCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004982377	1	35	0.0	-48.57	292.47	-6.04	-54.61
COCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004982378	0	40	0.0	-37.37	316.82	-0.36	-37.73
COCCS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004982379	0	33	-1.0	-46.58	285.43	-3.01	-49.59
COCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004982380	0	33	0.0	-44.15	280.94	-3.90	-48.05
COCCS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004982380	1	32	-1.0	-45.76	277.41	-5.09	-50.85
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004982381	0	41	0.0	-58.95	315.39	-0.23	-59.18
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004982382	0	34	0.0	-66.56	284.91	-2.71	-69.27
COCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1CCCCC1	REAL250004982383	0	42	-1.0	-42.80	338.68	-0.86	-43.66
COCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004982383	1	43	0.0	-43.31	339.73	-0.58	-43.89
COCCS(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004982384	0	32	-1.0	-43.22	293.05	-2.20	-45.42
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004982385	0	35	0.0	-64.35	299.80	-3.14	-67.49
COCCS(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004982385	1	34	-1.0	-52.54	296.64	-4.51	-57.05
COCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004982386	0	38	0.0	-78.83	305.09	-1.76	-80.59
COCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004982387	0	43	0.0	-41.39	340.90	-0.31	-41.70
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004982388	0	34	0.0	-58.61	282.39	-1.76	-60.37
COCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004982389	0	31	0.0	-44.70	285.43	-2.48	-47.18
COCCS(=O)(=O)[N-]C(=O)C(N)CC1CCCCO1	REAL250004982390	0	40	-1.0	-46.85	328.76	-2.39	-49.24
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004982390	1	41	0.0	-37.48	331.89	-2.07	-39.55
COCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004982391	0	35	0.0	-66.81	300.00	-2.10	-68.91
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004982392	0	38	0.0	-58.26	312.82	-0.50	-58.76
COCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004982393	0	38	0.0	-41.65	298.76	-0.80	-42.45
COCCS(=O)(=O)[N-]C(=O)C(N)C1=C(C)N(C)N=C1	REAL250004982394	0	36	-1.0	-47.16	315.47	-3.62	-50.78
COCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004982395	0	38	0.0	-56.89	307.21	-1.96	-58.85
COCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004982396	0	31	0.0	-50.95	279.79	-3.45	-54.40
COCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004982396	1	30	-1.0	-46.76	276.33	-3.85	-50.61
COCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004982397	0	41	0.0	-37.47	331.22	0.29	-37.18
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004982398	0	38	0.0	-38.58	306.69	-0.50	-39.08
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004982399	0	43	0.0	-39.52	332.40	-0.40	-39.92
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004982400	0	37	0.0	-58.92	303.24	-1.14	-60.06
COCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004982401	0	40	0.0	-69.68	314.34	-1.22	-70.90
COCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004982402	0	38	0.0	-37.37	315.83	-0.21	-37.58
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)N=C1C	REAL250004982403	0	31	-1.0	-43.84	281.21	-1.51	-45.35
COCCS(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004982404	0	33	-1.0	-44.65	298.09	-2.66	-47.31
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004982404	1	34	0.0	-50.12	294.94	-2.19	-52.31
COCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004982405	0	34	-1.0	-44.63	295.80	-4.33	-48.96
COCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004982405	1	35	0.0	-46.69	298.10	-4.26	-50.95
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004982406	0	41	0.0	-59.18	326.04	-0.19	-59.37
COCCS(=O)(=O)[N-]C(=O)C(N)C1=CN(C)N=C1C	REAL250004982407	0	36	-1.0	-48.96	316.92	-3.27	-52.23
COCCS(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004982408	0	37	-1.0	-42.40	310.54	-3.65	-46.05
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004982408	1	38	0.0	-45.78	311.97	-3.53	-49.31
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](N)(C(=O)OC)C1	REAL250004982409	0	36	-1.0	-41.87	312.28	-2.85	-44.72
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004982409	1	37	0.0	-61.12	319.72	-2.78	-63.90
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004982410	0	37	0.0	-41.47	292.68	-1.00	-42.47
COCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004982411	0	35	0.0	-38.46	297.56	-2.20	-40.66
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004982412	0	37	0.0	-58.95	303.24	-1.14	-60.09
COCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004982413	0	31	0.0	-72.06	285.97	-3.15	-75.21
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004982414	0	34	0.0	-39.57	284.34	-1.95	-41.52
COCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004982415	0	34	0.0	-39.62	284.84	-1.97	-41.59
COCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004982416	0	34	0.0	-39.13	289.99	-1.43	-40.56
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCOC)C[NH2+]C1	REAL250004982417	0	35	0.0	-57.64	297.18	-1.80	-59.44
COCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004982418	0	38	0.0	-82.43	320.60	0.62	-81.81
COCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004982419	0	40	0.0	-58.31	318.11	-0.77	-59.08
C=CC1(CC(=O)[N-]S(=O)(=O)CCOC)CC[NH2+]CC1	REAL250004982420	0	41	0.0	-64.49	317.21	-0.54	-65.03
COCCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004982421	0	41	0.0	-40.10	325.44	-0.12	-40.22
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004982422	0	37	0.0	-41.18	297.34	-0.93	-42.11
COCCS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004982423	0	33	0.0	-44.73	302.94	-1.22	-45.95
COCCS(=O)(=O)[N-]C(=O)CNCCC(F)(F)F	REAL250004982423	1	32	-1.0	-42.89	299.94	-2.57	-45.46
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004982424	0	41	0.0	-41.55	324.42	-0.12	-41.67
COCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004982425	0	41	0.0	-37.78	327.21	0.18	-37.60
COCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004982426	0	31	0.0	-48.39	278.16	-3.51	-51.90
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004982427	0	41	0.0	-61.79	337.37	0.35	-61.44
COCCS(=O)(=O)[N-]C(=O)C1CCC(F)C(OC)N1	REAL250004982428	0	37	-1.0	-44.04	316.82	-4.12	-48.16
COCCS(=O)(=O)[N-]C(=O)C(N)C1CC2CCC1C2	REAL250004982429	0	40	-1.0	-47.03	317.45	-0.95	-47.98
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004982429	1	41	0.0	-44.50	317.23	-0.57	-45.07
COCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004982430	0	37	0.0	-38.37	303.82	-0.96	-39.33
COCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004982431	0	33	0.0	-50.41	295.65	-3.55	-53.96
COCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004982431	1	32	-1.0	-44.55	292.46	-3.92	-48.47
COCCS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004982432	0	35	-1.0	-44.21	288.14	-2.82	-47.03
COCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004982432	1	36	0.0	-46.18	289.00	-2.57	-48.75
COCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004982433	0	38	0.0	-39.66	311.51	-0.58	-40.24
COCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004982434	0	34	0.0	-51.48	288.31	-1.67	-53.15
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004982435	0	37	0.0	-43.61	296.29	-1.18	-44.79
COCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004982436	0	41	0.0	-51.88	318.75	-0.29	-52.17
COCCS(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004982437	0	33	-1.0	-50.83	293.61	-2.61	-53.44
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004982437	1	34	0.0	-47.63	296.62	-2.38	-50.01
COCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004982438	0	34	0.0	-65.04	296.20	-4.34	-69.38
COCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004982439	0	39	0.0	-46.80	332.51	-2.09	-48.89
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004982440	0	35	0.0	-41.78	292.41	-0.90	-42.68
COCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004982441	0	39	0.0	-70.50	324.54	0.20	-70.30
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004982442	0	40	0.0	-78.53	321.40	-1.32	-79.85
COCCS(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004982443	0	39	-1.0	-44.77	303.62	-1.08	-45.85
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004982443	1	40	0.0	-47.96	297.68	-1.31	-49.27
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004982444	0	43	0.0	-51.34	328.31	-0.24	-51.58
COCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004982445	0	38	0.0	-44.00	299.19	-0.65	-44.65
COCCS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004982446	0	30	-1.0	-51.29	277.86	-3.59	-54.88
COCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004982447	0	35	0.0	-65.89	299.82	-2.14	-68.03
COCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004982448	0	34	0.0	-64.49	291.87	-2.52	-67.01
COCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CS1	REAL250004982449	0	33	-1.0	-45.28	306.42	-1.98	-47.26
COCCS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004982450	0	37	0.0	-70.20	310.80	-1.76	-71.96
C#CCC1(C(=O)[N-]S(=O)(=O)CCOC)CC[NH2+]CC1	REAL250004982451	0	39	0.0	-54.25	317.95	0.18	-54.07
COCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004982452	0	34	0.0	-67.33	288.58	-2.61	-69.94
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004982453	0	34	0.0	-51.44	283.76	-2.79	-54.23
COCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004982454	0	39	0.0	-72.36	324.95	-3.37	-75.73
COCCS(=O)(=O)[N-]C(=O)C1=C(N)C=C(Cl)S1	REAL250004982455	0	27	-1.0	-45.00	277.88	-1.89	-46.89
COCCS(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004982456	0	32	-1.0	-44.61	291.88	-3.93	-48.54
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004982456	1	33	0.0	-37.85	292.60	-3.59	-41.44
COCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004982457	0	41	0.0	-57.00	332.03	0.23	-56.77
COCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2N1	REAL250004982458	0	34	-1.0	-49.56	308.11	-1.86	-51.42
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004982459	0	38	0.0	-58.68	320.66	-1.34	-60.02
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004982460	0	37	0.0	-36.31	303.51	-0.77	-37.08
COCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004982461	0	38	0.0	-41.64	299.41	-1.10	-42.74
COCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004982462	0	38	0.0	-66.52	303.17	-0.05	-66.57
COCCS(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004982463	0	37	-1.0	-46.51	310.01	-3.53	-50.04
COCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004982464	0	38	0.0	-60.55	307.27	-0.86	-61.41
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOC	REAL250004982465	0	36	0.0	-61.54	299.36	-2.19	-63.73
COCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004982466	0	34	0.0	-61.73	289.84	-2.29	-64.02
COCCS(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004982467	0	37	-1.0	-48.31	303.50	-1.61	-49.92
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004982467	1	38	0.0	-48.16	306.08	-1.53	-49.69
COCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004982468	0	37	0.0	-75.04	322.83	-0.85	-75.89
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004982469	0	37	0.0	-65.96	303.15	-2.09	-68.05
COCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004982470	0	33	-1.0	-44.97	288.79	-4.84	-49.81
COCCS(=O)(=O)[N-]C(=O)C(N)CC1=CN(C)N=C1	REAL250004982471	0	36	-1.0	-45.68	321.46	-3.29	-48.97
COCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004982472	0	41	0.0	-69.78	329.47	-1.15	-70.93
COCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004982473	0	37	0.0	-63.36	302.97	-1.28	-64.64
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004982474	0	37	0.0	-40.30	304.82	-1.29	-41.59
COCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004982475	0	37	0.0	-39.35	304.92	-1.21	-40.56
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004982476	0	35	0.0	-47.45	292.67	-3.96	-51.41
COCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004982477	0	34	0.0	-68.39	296.66	-1.98	-70.37
COCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004982477	1	33	-1.0	-51.39	293.57	-3.36	-54.75
COCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004982478	0	40	0.0	-55.68	320.60	-0.79	-56.47
COCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004982479	0	39	0.0	-54.48	312.63	-1.39	-55.87
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004982480	0	40	0.0	-56.02	314.68	-0.47	-56.49
COCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004982481	0	41	0.0	-39.22	327.54	0.15	-39.07
COCCS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004982482	0	36	-1.0	-46.92	295.78	-2.08	-49.00
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004982482	1	37	0.0	-44.70	302.43	-1.67	-46.37
COCCS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004982483	0	38	0.0	-58.06	312.04	-0.85	-58.91
COCCS(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004982484	0	39	-1.0	-46.78	325.25	-1.66	-48.44
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004982484	1	40	0.0	-44.45	327.62	-1.31	-45.76
COCCS(=O)(=O)[N-]C(=O)C(N)C1CC2(CCC2)C1	REAL250004982485	0	40	-1.0	-46.45	333.14	-0.90	-47.35
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004982485	1	41	0.0	-47.07	330.05	-0.46	-47.53
COCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004982486	0	41	0.0	-45.64	313.67	-1.30	-46.94
COCCS(=O)(=O)[N-]C(=O)C1CCNC2C1C2(F)F	REAL250004982487	0	34	-1.0	-48.76	296.21	-2.17	-50.93
COCCS(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004982488	0	29	-1.0	-43.17	272.33	-3.88	-47.05
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004982489	0	41	0.0	-55.05	332.79	-0.92	-55.97
COCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004982490	0	37	0.0	-46.86	301.04	-1.30	-48.16
COCCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004982491	0	41	0.0	-79.97	323.10	-1.37	-81.34
COCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004982492	0	30	-1.0	-54.62	275.90	-3.77	-58.39
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004982493	0	38	0.0	-42.32	306.32	-0.44	-42.76
COCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004982494	0	37	0.0	-64.47	303.42	-2.22	-66.69
COCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004982495	0	39	0.0	-67.88	310.69	-0.05	-67.93
COCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004982496	0	37	-1.0	-45.34	317.77	0.43	-44.91
COCCS(=O)(=O)[N-]C(=O)C(N)CCOC(C)C	REAL250004982497	0	39	-1.0	-46.80	332.17	-3.29	-50.09
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004982497	1	40	0.0	-45.85	335.26	-2.96	-48.81
CCOCCC(N)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982498	0	36	-1.0	-43.47	313.85	-4.02	-47.49
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC	REAL250004982498	1	37	0.0	-45.71	314.98	-3.71	-49.42
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004982499	0	37	0.0	-40.30	304.81	-1.28	-41.58
COCCS(=O)(=O)[N-]C(=O)C(N)CC1CCOCC1	REAL250004982500	0	40	-1.0	-46.50	327.76	-3.30	-49.80
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004982500	1	41	0.0	-46.30	330.86	-2.97	-49.27
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004982501	0	35	0.0	-64.56	296.79	-4.29	-68.85
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC	REAL250004982502	0	34	0.0	-50.95	297.66	-1.24	-52.19
COCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004982503	0	37	0.0	-63.89	300.18	-1.06	-64.95
COCCS(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004982504	0	38	-1.0	-47.15	306.81	-2.01	-49.16
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004982504	1	39	0.0	-40.88	309.25	-1.77	-42.65
COCCS(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004982505	0	33	-1.0	-43.73	291.44	-2.92	-46.65
COCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004982506	0	34	0.0	-42.01	294.43	-1.42	-43.43
COCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004982506	1	33	-1.0	-43.70	291.30	-2.70	-46.40
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004982507	0	41	0.0	-52.04	317.91	-1.36	-53.40
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004982508	0	37	0.0	-65.95	303.13	-2.09	-68.04
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004982509	0	38	0.0	-71.70	311.90	-2.79	-74.49
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004982510	0	41	0.0	-58.76	320.97	-0.50	-59.26
COCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004982511	0	33	-1.0	-46.03	295.92	-4.34	-50.37
COCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004982512	0	37	0.0	-60.47	304.31	-1.01	-61.48
COCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004982513	0	40	0.0	-74.53	313.26	-1.62	-76.15
COCCS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004982514	0	38	0.0	-69.29	320.41	-3.29	-72.58
COCCS(=O)(=O)[N-]C(=O)C1CCNC2=CC=CC=C21	REAL250004982515	0	37	-1.0	-48.67	311.31	0.82	-47.85
COCCS(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004982516	0	36	-1.0	-44.57	310.52	-1.49	-46.06
COCCS(=O)(=O)[N-]C(=O)C1=NC=C(N)C=C1Cl	REAL250004982517	0	29	-1.0	-54.10	283.03	-3.01	-57.11
COCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004982518	0	33	0.0	-80.53	296.38	-3.34	-83.87
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004982519	0	38	0.0	-53.65	314.89	0.51	-53.14
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004982520	0	41	0.0	-55.63	309.25	-0.92	-56.55
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004982521	0	39	0.0	-36.35	317.76	-2.12	-38.47
COCCS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004982522	0	29	-1.0	-49.98	274.41	-4.51	-54.49
COCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004982522	1	30	0.0	-80.56	277.88	-4.10	-84.66
COCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@@H]2CC[C@@H](C2)C1	REAL250004982523	0	40	-1.0	-44.67	308.69	-0.34	-45.01
COCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004982523	1	41	0.0	-43.67	313.33	-0.80	-44.47
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004982524	0	34	0.0	-58.42	285.29	-2.80	-61.22
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004982525	0	40	0.0	-51.64	318.97	-1.21	-52.85
COCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004982526	0	38	0.0	-57.14	305.54	-0.38	-57.52
COCCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(N)C=C2)CC1	REAL250004982527	0	37	-1.0	-49.16	318.20	0.83	-48.33
COCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004982528	0	38	0.0	-68.82	309.12	-2.61	-71.43
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004982529	0	38	0.0	-41.86	295.38	-1.43	-43.29
COCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004982530	0	41	0.0	-71.95	327.25	-0.02	-71.97
COCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004982531	0	38	0.0	-41.51	310.01	0.25	-41.26
COCCS(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004982532	0	33	-1.0	-41.78	294.71	-3.04	-44.82
COCCS(=O)(=O)[N-]C(=O)C(N)CC1=CSC=C1	REAL250004982533	0	33	-1.0	-42.17	308.31	-2.11	-44.28
COCCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC(C2)C1	REAL250004982534	0	40	-1.0	-44.68	308.72	-0.34	-45.02
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004982534	1	41	0.0	-43.68	313.33	-0.78	-44.46
COCCS(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004982535	0	34	-1.0	-41.84	295.34	-3.13	-44.97
COCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004982535	1	35	0.0	-53.48	298.32	-1.82	-55.30
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1F	REAL250004982536	0	30	-1.0	-48.77	283.75	-1.42	-50.19
COCCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004982537	0	37	0.0	-67.31	324.96	-2.71	-70.02
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004982538	0	38	0.0	-61.22	314.88	-2.76	-63.98
COCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004982539	0	38	0.0	-69.85	315.93	-3.62	-73.47
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004982540	0	39	0.0	-40.73	315.69	-1.62	-42.35
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004982541	0	35	0.0	-46.40	288.86	-2.53	-48.93
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004982541	1	34	-1.0	-43.94	285.81	-3.87	-47.81
COCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004982542	0	31	0.0	-66.80	282.13	-5.21	-72.01
COCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004982542	1	31	0.0	-82.91	282.03	-5.21	-88.12
COCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004982542	1	30	-1.0	-44.49	278.66	-5.61	-50.10
COCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004982543	0	37	0.0	-36.71	300.48	-0.76	-37.47
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004982544	0	38	0.0	-66.07	306.33	-0.87	-66.94
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004982545	0	36	0.0	-40.41	293.70	-2.40	-42.81
COCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004982546	0	36	0.0	-40.43	293.69	-2.39	-42.82
COCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004982547	0	37	0.0	-36.69	300.47	-0.76	-37.45
COCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004982548	0	35	0.0	-45.42	296.07	-1.52	-46.94
COCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004982549	0	29	-1.0	-43.53	281.30	-4.04	-47.57
COCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004982550	0	39	0.0	-40.72	315.70	-1.62	-42.34
COCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004982551	0	37	0.0	-48.76	300.13	-1.06	-49.82
COCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004982552	0	41	0.0	-60.36	322.08	-0.26	-60.62
COCCS(=O)(=O)[N-]C(=O)C(N)CCC(F)(F)F	REAL250004982553	0	32	-1.0	-41.76	297.95	-2.89	-44.65
COCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004982553	1	33	0.0	-49.42	299.08	-2.59	-52.01
COCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(CN)=N1	REAL250004982554	0	32	-1.0	-50.90	300.28	-4.20	-55.10
COCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004982554	1	33	0.0	-76.77	303.74	-3.80	-80.57
COCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004982555	0	35	0.0	-64.09	293.35	-1.23	-65.32
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004982556	0	38	0.0	-54.97	313.39	-0.89	-55.86
CCC1(C(=O)[N-]S(=O)(=O)CCOC)CCC[NH2+]C1	REAL250004982557	0	40	0.0	-41.69	308.36	0.08	-41.61
COCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004982558	0	38	0.0	-43.39	310.50	-0.13	-43.52
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004982559	0	35	0.0	-43.20	283.47	-4.40	-47.60
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004982560	0	34	0.0	-57.26	283.28	-2.66	-59.92
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004982561	0	40	0.0	-65.62	315.01	-0.98	-66.60
COCCS(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004982562	0	37	-1.0	-47.51	305.57	-1.63	-49.14
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004982562	1	38	0.0	-45.17	309.37	-1.01	-46.18
COCCS(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004982563	0	34	-1.0	-38.77	286.42	-1.32	-40.09
COCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004982563	1	35	0.0	-43.14	289.52	-1.05	-44.19
COCCS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2N1	REAL250004982564	0	37	-1.0	-46.71	319.27	0.25	-46.46
COCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004982565	0	33	0.0	-72.00	286.01	-4.91	-76.91
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982566	0	33	-1.0	-43.89	301.74	-2.73	-46.62
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004982567	0	30	-1.0	-55.17	278.33	-1.51	-56.68
COCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004982568	0	38	0.0	-67.53	312.57	-0.65	-68.18
COCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004982569	0	41	0.0	-56.54	318.99	-0.04	-56.58
COCCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004982570	0	33	0.0	-62.00	306.86	-3.64	-65.64
COCCS(=O)(=O)[N-]C(=O)CC1=CSC(CN)=N1	REAL250004982570	1	32	-1.0	-53.47	303.40	-4.04	-57.51
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004982571	0	29	-1.0	-47.63	283.68	-4.72	-52.35
COCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004982571	1	30	0.0	-75.26	287.14	-4.31	-79.57
COCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004982572	0	34	0.0	-66.89	299.92	-3.36	-70.25
COCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004982572	1	33	-1.0	-46.52	296.46	-3.76	-50.28
COCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004982573	0	43	0.0	-52.17	339.07	0.06	-52.11
COCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004982574	0	42	0.0	-50.64	326.81	-0.90	-51.54
CCOCC(N)C(=O)[N-]S(=O)(=O)CCOC	REAL250004982575	0	33	-1.0	-43.86	292.63	-4.78	-48.64
COCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004982576	0	33	-1.0	-49.43	297.99	-3.54	-52.97
COCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004982576	1	33	-1.0	-44.80	297.66	-3.54	-48.34
COCCS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004982577	0	41	0.0	-69.02	338.19	-0.67	-69.69
COCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004982578	0	41	0.0	-70.50	326.95	0.00	-70.50
COCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004982579	0	37	0.0	-52.68	298.56	-1.43	-54.11
COCCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004982580	0	41	0.0	-70.47	334.43	0.40	-70.07
COCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004982581	0	33	0.0	-65.64	281.04	-3.12	-68.76
COCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004982582	0	33	0.0	-83.69	299.39	-3.33	-87.02
COCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004982583	0	34	0.0	-46.14	284.76	-2.29	-48.43
COCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004982584	0	36	0.0	-41.37	310.11	-2.45	-43.82
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004982585	0	35	0.0	-55.83	290.52	-2.43	-58.26
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004982586	0	35	0.0	-68.87	289.57	-1.37	-70.24
COCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004982587	0	35	0.0	-66.66	295.87	-4.34	-71.00
COCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004982588	0	38	0.0	-58.10	308.63	-3.74	-61.84
COCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004982589	0	38	0.0	-58.60	304.32	-1.46	-60.06
COCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004982590	0	35	0.0	-66.75	288.66	-1.03	-67.78
COCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004982591	0	38	0.0	-54.43	305.58	-0.81	-55.24
COCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004982592	0	34	0.0	-65.34	286.37	-2.81	-68.15
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004982593	0	35	0.0	-66.92	296.79	-1.91	-68.83
COCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004982594	0	43	0.0	-61.30	327.28	-0.24	-61.54
COCCS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004982595	0	38	0.0	-89.45	318.43	-0.32	-89.77
COCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004982596	0	36	0.0	-44.00	294.26	-3.36	-47.36
COCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004982597	0	37	-1.0	-45.41	319.45	0.46	-44.95
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004982598	0	38	0.0	-62.06	309.60	-1.73	-63.79
COCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004982599	0	31	-1.0	-51.64	282.92	-3.64	-55.28
COCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004982599	1	32	0.0	-68.14	286.39	-2.12	-70.26
COCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004982600	0	38	0.0	-65.64	311.80	-1.46	-67.10
COCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004982601	0	37	0.0	-52.33	299.75	-1.40	-53.73
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004982602	0	38	0.0	-57.16	311.03	-1.83	-58.99
COCCS(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004982602	1	37	-1.0	-48.85	308.32	-3.04	-51.89
COCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004982603	0	37	0.0	-63.52	304.56	-2.18	-65.70
COCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004982604	0	35	0.0	-51.69	289.79	-1.41	-53.10
COCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004982605	0	38	0.0	-68.23	299.25	-0.64	-68.87
COCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004982606	0	35	0.0	-53.70	294.38	-1.34	-55.04
COCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004982607	0	37	0.0	-51.87	310.42	-1.33	-53.20
COCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004982608	0	40	0.0	-60.21	319.17	-0.87	-61.08
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004982609	0	34	0.0	-73.55	291.45	-2.60	-76.15
COCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004982610	0	34	0.0	-67.10	294.26	-2.52	-69.62
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004982611	0	39	0.0	-57.35	320.06	-1.29	-58.64
COCCS(=O)(=O)[N-]C(=O)C1CNC2(CCC2)CO1	REAL250004982611	1	38	-1.0	-48.86	316.16	-2.46	-51.32
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004982612	0	34	0.0	-36.64	297.44	-1.37	-38.01
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004982613	0	37	0.0	-39.37	312.13	-3.53	-42.90
COCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004982614	0	38	0.0	-50.66	304.55	-1.63	-52.29
COCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H]1C1=CC=CC=C1	REAL250004982615	0	37	-1.0	-46.14	321.76	-0.48	-46.62
COCCS(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004982616	0	37	-1.0	-48.02	303.72	-3.94	-51.96
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004982616	1	38	0.0	-45.35	308.48	-3.34	-48.69
COCCS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004982617	0	42	0.0	-78.46	336.69	-3.90	-82.36
COCCS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004982618	0	30	-1.0	-43.80	272.28	-3.34	-47.14
COCCS(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004982619	0	34	-1.0	-44.51	288.47	-4.16	-48.67
COCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004982619	1	35	0.0	-38.27	290.96	-2.90	-41.17
COCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004982620	0	39	0.0	-75.42	321.52	-3.43	-78.85
COCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004982621	0	35	0.0	-39.65	286.36	-1.24	-40.89
COCCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004982622	0	38	0.0	-41.83	315.67	-2.54	-44.37
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CCOC)C1	REAL250004982623	0	38	0.0	-40.20	319.11	-2.39	-42.59
COCCS(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004982624	0	37	-1.0	-46.72	308.66	-1.45	-48.17
COCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004982624	1	38	0.0	-47.56	307.18	-0.88	-48.44
COCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004982625	0	34	0.0	-79.04	305.00	-3.53	-82.57
COCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004982626	0	34	0.0	-55.72	285.00	-1.81	-57.53
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004982627	0	40	-1.0	-45.19	323.93	0.27	-44.92
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004982627	1	41	0.0	-43.82	325.27	0.54	-43.28
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004982628	0	40	-1.0	-48.79	322.42	0.23	-48.56
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004982628	1	41	0.0	-43.74	325.00	0.54	-43.20
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004982629	0	40	0.0	-72.30	321.75	0.98	-71.32
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCCC1	REAL250004982630	0	42	0.0	-48.53	324.35	2.11	-46.42
CC(C)CCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004982631	0	40	0.0	-48.31	315.53	1.77	-46.54
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004982632	0	35	-1.0	-52.54	302.89	0.26	-52.28
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004982633	0	37	0.0	-48.86	301.01	0.98	-47.88
CC(C)CCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004982634	0	40	0.0	-47.15	316.01	1.57	-45.58
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004982635	0	43	0.0	-65.89	332.94	2.51	-63.38
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004982636	0	40	0.0	-39.82	327.04	2.01	-37.81
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004982637	0	39	0.0	-56.13	306.65	1.05	-55.08
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982638	0	44	0.0	-50.06	333.69	0.66	-49.40
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004982639	0	45	0.0	-43.04	332.46	1.22	-41.82
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004982640	0	41	-1.0	-47.86	342.00	2.90	-44.96
CC(C)CCS(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004982641	0	41	-1.0	-49.36	349.07	1.04	-48.32
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004982641	1	42	0.0	-55.99	350.20	1.34	-54.65
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004982642	0	38	0.0	-41.06	301.88	-0.16	-41.22
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004982643	0	37	0.0	-79.52	305.64	0.33	-79.19
CC(C)CCS(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004982644	0	39	-1.0	-45.25	323.66	-1.86	-47.11
CC(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004982645	0	39	0.0	-45.17	312.50	0.76	-44.41
CC(C)CCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004982646	0	44	0.0	-46.10	333.93	1.53	-44.57
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004982647	0	47	0.0	-41.13	343.82	1.56	-39.57
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004982648	0	42	0.0	-67.49	326.33	0.89	-66.60
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004982649	0	43	0.0	-70.74	336.44	2.59	-68.15
CCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCC[NH2+]1	REAL250004982650	0	42	0.0	-45.96	325.01	2.58	-43.38
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004982651	0	39	0.0	-59.52	315.70	1.48	-58.04
CC(C)CCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004982652	0	36	0.0	-77.40	310.58	-0.32	-77.72
CC(C)CCS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004982652	1	35	-1.0	-52.60	307.12	-0.73	-53.33
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004982653	0	35	-1.0	-48.16	297.76	-0.25	-48.41
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982654	0	39	0.0	-69.02	316.01	-0.78	-69.80
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004982655	0	40	0.0	-83.56	326.74	1.04	-82.52
CC(C)CCS(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004982656	0	42	-1.0	-50.48	333.85	1.31	-49.17
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004982656	1	43	0.0	-52.88	337.10	1.58	-51.30
CC(C)CCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004982657	0	41	0.0	-81.66	338.20	2.70	-78.96
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004982658	0	47	0.0	-48.67	353.13	1.45	-47.22
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982659	0	42	0.0	-56.35	330.64	1.95	-54.40
CC(C)CCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004982660	0	39	0.0	-52.10	314.92	1.17	-50.93
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004982661	0	41	-1.0	-44.64	340.31	-1.08	-45.72
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004982662	0	39	0.0	-39.32	306.47	0.51	-38.81
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004982663	0	42	0.0	-45.91	319.16	0.91	-45.00
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004982664	0	42	0.0	-56.99	323.51	0.71	-56.28
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004982665	0	45	0.0	-44.62	336.72	1.26	-43.36
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004982666	0	42	0.0	-68.96	330.89	1.00	-67.96
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004982667	0	41	0.0	-59.04	320.90	2.04	-57.00
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004982668	0	43	0.0	-37.24	342.50	2.86	-34.38
CC(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004982669	0	43	0.0	-42.25	333.89	2.12	-40.13
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004982670	0	43	0.0	-47.84	342.60	0.35	-47.49
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004982671	0	40	0.0	-63.97	317.27	-0.13	-64.10
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004982672	0	37	0.0	-43.87	296.48	1.10	-42.77
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004982673	0	41	0.0	-56.25	324.71	-0.21	-56.46
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004982674	0	43	0.0	-57.39	327.98	0.02	-57.37
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004982675	0	37	0.0	-46.88	297.59	-0.37	-47.25
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004982676	0	39	0.0	-45.87	322.42	-0.24	-46.11
CC(C)CCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004982677	0	42	0.0	-52.83	343.43	2.77	-50.06
CC(C)CCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004982678	0	43	0.0	-58.70	341.43	2.54	-56.16
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004982679	0	34	-1.0	-50.68	297.71	-4.28	-54.96
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004982679	1	35	0.0	-55.70	301.18	-3.88	-59.58
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004982680	0	36	0.0	-58.14	306.19	-0.01	-58.15
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004982681	0	43	0.0	-57.31	331.15	2.22	-55.09
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982682	0	43	0.0	-53.80	345.16	2.51	-51.29
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004982683	0	42	0.0	-53.27	330.90	1.83	-51.44
CC(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004982684	0	40	0.0	-47.69	316.29	2.07	-45.62
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004982685	0	35	-1.0	-55.03	301.49	1.43	-53.60
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004982686	0	39	0.0	-86.76	327.34	1.59	-85.17
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004982687	0	39	0.0	-60.92	309.29	1.25	-59.67
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004982688	0	41	-1.0	-48.73	342.67	1.95	-46.78
CC(C)CCS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004982689	0	37	-1.0	-45.32	300.07	-0.42	-45.74
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004982689	1	38	0.0	-44.18	302.46	0.22	-43.96
CC(C)CCS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004982690	0	40	-1.0	-48.42	321.90	0.21	-48.21
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004982690	1	41	0.0	-45.38	324.03	0.80	-44.58
CC(C)CCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004982691	0	38	0.0	-71.12	311.33	0.08	-71.04
CC(C)CCS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004982692	0	35	-1.0	-47.93	300.99	-4.92	-52.85
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004982693	0	35	-1.0	-50.07	296.90	1.71	-48.36
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004982694	0	38	-1.0	-47.55	321.23	1.19	-46.36
CC(C)CCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004982695	0	44	0.0	-75.56	354.32	1.64	-73.92
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004982696	0	40	-1.0	-48.67	313.88	0.38	-48.29
CC(C)CCS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004982697	0	38	-1.0	-50.79	306.22	0.16	-50.63
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004982697	1	39	0.0	-51.86	310.24	0.35	-51.51
CC(C)CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004982698	0	42	0.0	-40.33	342.09	2.37	-37.96
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004982699	0	39	0.0	-76.60	327.34	1.58	-75.02
CC(C)CCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004982700	0	41	0.0	-73.09	332.83	0.86	-72.23
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(C)C)C=C1N	REAL250004982701	0	38	-1.0	-54.93	319.38	2.18	-52.75
CC1=CC(C(=O)[N-]S(=O)(=O)CCC(C)C)=CC=C1N	REAL250004982702	0	38	-1.0	-55.99	319.27	2.20	-53.79
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004982703	0	38	-1.0	-50.34	324.00	2.01	-48.33
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004982704	0	42	0.0	-63.28	327.08	1.98	-61.30
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004982705	0	39	-1.0	-55.58	326.49	2.74	-52.84
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004982706	0	38	-1.0	-47.09	310.01	0.55	-46.54
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004982706	1	39	0.0	-48.49	312.32	0.84	-47.65
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982707	0	40	-1.0	-49.47	320.67	0.23	-49.24
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982707	1	41	0.0	-48.12	323.02	0.61	-47.51
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004982708	0	43	0.0	-64.00	337.60	2.55	-61.45
CC(C)CCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004982709	0	36	0.0	-65.55	305.74	-3.65	-69.20
CC(C)CCS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004982709	1	35	-1.0	-45.70	302.45	-4.05	-49.75
CC(C)CCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004982710	0	41	0.0	-62.85	322.82	-0.86	-63.71
CC(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004982711	0	39	0.0	-41.15	321.87	2.22	-38.93
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004982712	0	42	0.0	-59.48	323.51	0.74	-58.74
CC(C)CCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004982713	0	39	0.0	-51.77	321.74	1.93	-49.84
CC(C)CCS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004982714	0	38	-1.0	-45.74	321.80	2.43	-43.31
CC(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004982715	0	38	0.0	-39.24	307.37	1.18	-38.06
CC(C)CCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004982716	0	41	0.0	-51.82	328.93	1.75	-50.07
COC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CC[NH2+]CC1	REAL250004982717	0	43	0.0	-51.93	328.31	0.06	-51.87
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004982718	0	37	-1.0	-48.90	298.48	-0.42	-49.32
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004982718	1	38	0.0	-44.18	302.46	0.22	-43.96
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004982719	0	38	-1.0	-47.54	321.25	1.18	-46.36
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982720	0	38	-1.0	-49.17	327.99	0.18	-48.99
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982720	1	39	0.0	-47.45	331.08	0.51	-46.94
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004982721	0	37	-1.0	-45.34	300.07	-0.42	-45.76
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004982721	1	38	0.0	-44.15	302.46	0.22	-43.93
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982722	0	40	-1.0	-44.95	319.40	0.57	-44.38
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982722	1	41	0.0	-44.38	320.47	0.86	-43.52
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004982723	0	39	0.0	-38.91	310.94	1.59	-37.32
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004982724	0	45	0.0	-68.17	349.35	2.69	-65.48
CC(C)CCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004982725	0	41	-1.0	-45.77	344.99	1.98	-43.79
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004982726	0	45	0.0	-70.77	349.51	2.72	-68.05
CC(C)CCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004982727	0	43	0.0	-69.99	343.64	1.63	-68.36
CCCC(N)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982728	0	37	-1.0	-48.38	304.76	-0.29	-48.67
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982728	1	38	0.0	-44.40	307.85	0.04	-44.36
CC(C)CCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004982729	0	33	-1.0	-43.21	289.00	-0.88	-44.09
CC(C)CCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004982729	1	34	0.0	-40.49	292.28	0.53	-39.96
CCCCC(N)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982730	0	40	-1.0	-48.31	326.25	0.49	-47.82
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982730	1	41	0.0	-44.41	329.34	0.82	-43.59
CC(C)CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004982731	0	38	-1.0	-49.97	321.24	1.19	-48.78
CC(C)CCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004982732	0	42	0.0	-49.99	327.02	1.96	-48.03
CC(C)CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004982733	0	42	0.0	-59.43	343.36	2.00	-57.43
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004982734	0	42	0.0	-53.84	323.14	1.64	-52.20
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004982735	0	42	0.0	-43.51	323.12	1.89	-41.62
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004982736	0	35	-1.0	-48.63	307.05	1.53	-47.10
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004982737	0	42	0.0	-77.08	330.03	0.94	-76.14
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004982738	0	42	0.0	-59.51	323.50	0.74	-58.77
CC(C)CCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004982739	0	41	0.0	-39.93	317.68	0.73	-39.20
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004982740	0	34	-1.0	-51.65	296.48	0.51	-51.14
CC(C)CCS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004982741	0	36	-1.0	-47.06	298.28	-2.18	-49.24
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004982742	0	39	0.0	-46.78	309.43	1.46	-45.32
CC(C)CCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004982743	0	40	0.0	-39.81	318.45	-0.14	-39.95
CC(C)CCS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004982743	1	39	-1.0	-50.23	317.89	-1.24	-51.47
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004982744	0	36	-1.0	-47.04	298.28	-2.19	-49.23
CC(C)CCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004982745	0	36	0.0	-61.91	302.14	-1.16	-63.07
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004982746	0	34	-1.0	-56.07	310.13	-1.93	-58.00
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004982746	1	35	0.0	-80.61	313.59	-1.53	-82.14
CC(C)CCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004982747	0	41	0.0	-62.74	324.29	0.49	-62.25
CC(C)CCS(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004982748	0	34	-1.0	-47.04	305.96	-0.23	-47.27
CC(C)CCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004982749	0	38	0.0	-64.56	307.80	0.02	-64.54
CC1=C(C(=O)[N-]S(=O)(=O)CCC(C)C)SC(N)=N1	REAL250004982750	0	34	-1.0	-51.44	304.98	0.15	-51.29
C=CCC1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCC[NH2+]1	REAL250004982751	0	43	0.0	-44.65	339.25	3.06	-41.59
CC(C)CCS(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004982752	0	39	-1.0	-58.66	324.67	-1.34	-60.00
CC(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004982753	0	38	0.0	-39.57	300.77	-0.11	-39.68
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004982754	0	36	-1.0	-56.45	310.25	-0.19	-56.64
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004982755	0	36	0.0	-80.09	310.28	-0.32	-80.41
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004982755	1	35	-1.0	-53.59	306.81	-0.72	-54.31
CC(C)CCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004982756	0	40	0.0	-44.67	314.46	1.58	-43.09
CC(C)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004982757	0	41	0.0	-60.93	322.39	-1.16	-62.09
CC(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004982758	0	43	0.0	-42.02	346.28	1.01	-41.01
CC(C)CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004982759	0	39	0.0	-40.25	311.23	1.06	-39.19
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004982760	0	35	-1.0	-44.74	302.68	1.78	-42.96
COCC(N)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982761	0	35	-1.0	-46.21	297.67	-2.73	-48.94
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982762	0	41	-1.0	-46.70	334.10	2.21	-44.49
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)CCC(C)C)C=C1	REAL250004982763	0	41	-1.0	-47.91	342.65	1.87	-46.04
CC(C)CCS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004982764	0	34	-1.0	-44.18	296.66	-0.60	-44.78
CC(C)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004982765	0	39	0.0	-71.10	318.50	1.36	-69.74
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004982766	0	43	0.0	-46.48	343.38	2.93	-43.55
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004982767	0	35	-1.0	-58.24	304.99	-0.14	-58.38
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982768	0	38	-1.0	-52.93	317.63	2.04	-50.89
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982769	0	47	0.0	-39.01	356.71	2.96	-36.05
CC(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004982770	0	41	0.0	-40.48	329.49	2.10	-38.38
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)C)CCC1	REAL250004982771	0	39	0.0	-48.42	307.96	1.54	-46.88
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982772	0	38	0.0	-39.91	307.08	1.17	-38.74
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982773	0	41	0.0	-39.57	328.57	1.95	-37.62
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004982774	0	39	0.0	-37.81	317.07	1.89	-35.92
CC(C)CCS(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004982775	0	34	-1.0	-51.32	308.88	-1.90	-53.22
CC(C)CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004982776	0	40	0.0	-69.06	321.36	0.55	-68.51
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004982777	0	42	0.0	-56.76	325.78	1.85	-54.91
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004982778	0	38	0.0	-84.70	326.90	-2.02	-86.72
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004982779	0	39	0.0	-64.09	310.84	1.29	-62.80
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004982780	0	37	0.0	-63.97	301.48	-0.02	-63.99
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004982780	1	36	-1.0	-51.33	298.30	-1.38	-52.71
CC(C)CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004982781	0	39	0.0	-43.05	309.08	0.37	-42.68
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004982782	0	40	0.0	-44.88	315.49	-0.26	-45.14
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004982782	1	39	-1.0	-45.94	312.41	-1.62	-47.56
CC(C)CCS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004982783	0	38	-1.0	-44.98	317.33	0.47	-44.51
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004982783	1	39	0.0	-44.06	317.78	0.83	-43.23
CC(C)CCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004982784	0	42	0.0	-65.47	333.27	2.06	-63.41
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004982785	0	40	0.0	-81.50	330.43	2.86	-78.64
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004982786	0	33	-1.0	-54.28	292.24	-1.47	-55.75
CC(C)CCS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004982787	0	38	-1.0	-48.73	311.20	0.27	-48.46
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004982787	1	39	0.0	-45.02	314.25	0.62	-44.40
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982788	0	38	0.0	-55.94	307.47	1.05	-54.89
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004982789	0	38	-1.0	-48.61	320.61	2.10	-46.51
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982790	0	38	0.0	-41.20	304.21	1.01	-40.19
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004982791	0	42	0.0	-48.42	322.17	2.05	-46.37
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004982792	0	34	-1.0	-57.55	297.38	-0.46	-58.01
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004982793	0	39	0.0	-42.99	318.85	1.62	-41.37
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004982794	0	42	0.0	-54.56	320.43	1.82	-52.74
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004982795	0	38	0.0	-68.29	322.68	-0.25	-68.54
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004982795	1	37	-1.0	-49.01	319.21	-0.66	-49.67
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004982796	0	42	0.0	-85.49	345.05	2.30	-83.19
CC(C)CCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004982797	0	37	-1.0	-56.25	317.49	0.38	-55.87
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982798	0	43	-1.0	-45.15	345.78	1.03	-44.12
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982798	1	44	0.0	-44.48	346.91	1.34	-43.14
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004982799	0	42	0.0	-55.69	326.12	0.78	-54.91
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004982800	0	33	-1.0	-42.46	287.81	-0.84	-43.30
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004982800	1	34	0.0	-39.41	292.50	0.56	-38.85
CC(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004982801	0	39	0.0	-43.40	306.34	1.34	-42.06
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004982802	0	35	-1.0	-47.93	301.00	-4.92	-52.85
CC(C)CCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004982803	0	41	-1.0	-48.15	326.94	0.78	-47.37
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004982803	1	42	0.0	-51.93	330.10	1.02	-50.91
CC(C)CCS(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004982804	0	44	-1.0	-48.06	337.84	1.49	-46.57
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004982804	1	45	0.0	-50.54	338.78	1.68	-48.86
CC(C)CCS(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004982805	0	40	-1.0	-48.44	318.32	0.53	-47.91
CC(C)CCS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004982806	0	39	-1.0	-43.45	319.32	-1.64	-45.09
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004982806	1	40	0.0	-45.02	321.07	-1.32	-46.34
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004982807	0	37	0.0	-39.54	297.62	-2.11	-41.65
CC(C)CCS(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004982808	0	41	-1.0	-50.18	322.30	0.64	-49.54
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004982808	1	42	0.0	-52.69	324.41	0.95	-51.74
CC1=NSC(C(=O)[N-]S(=O)(=O)CCC(C)C)=C1N	REAL250004982809	0	34	-1.0	-48.22	303.27	-0.20	-48.42
CC(C)CCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004982810	0	42	0.0	-59.29	325.89	1.46	-57.83
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004982811	0	38	0.0	-43.18	318.16	-1.80	-44.98
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004982811	1	37	-1.0	-45.78	314.69	-2.19	-47.97
CC(C)CCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004982812	0	44	-1.0	-45.84	338.70	1.06	-44.78
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004982812	1	45	0.0	-51.78	347.97	1.44	-50.34
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004982813	0	41	0.0	-74.20	333.73	-0.96	-75.16
COC1CC(N)(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004982814	0	39	-1.0	-44.95	322.08	-1.50	-46.45
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004982814	1	40	0.0	-55.50	325.48	-1.22	-56.72
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004982815	0	45	0.0	-58.32	337.20	1.40	-56.92
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)C)CC(OC)C1	REAL250004982816	0	43	0.0	-52.50	341.35	0.52	-51.98
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004982817	0	39	-1.0	-51.19	317.43	-3.21	-54.40
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004982817	1	40	0.0	-50.55	319.36	-3.02	-53.57
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004982818	0	45	0.0	-38.43	343.71	2.65	-35.78
CC(C)CCS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004982819	0	38	-1.0	-45.85	313.62	0.00	-45.85
CC(C)CCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004982820	0	38	0.0	-46.16	307.83	-0.88	-47.04
CC(C)CCS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004982820	1	37	-1.0	-48.22	304.30	-2.07	-50.29
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004982821	0	36	0.0	-45.31	312.32	0.54	-44.77
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004982822	0	43	0.0	-43.32	325.65	2.22	-41.10
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004982823	0	36	0.0	-51.74	306.68	-0.43	-52.17
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004982823	1	35	-1.0	-53.35	303.22	-0.83	-54.18
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004982824	0	43	0.0	-39.69	333.59	2.51	-37.18
CC(C)CCS(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004982825	0	38	-1.0	-43.39	325.88	0.37	-43.02
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004982825	1	39	0.0	-50.85	321.83	0.83	-50.02
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004982826	0	39	-1.0	-47.13	321.73	-1.51	-48.64
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004982826	1	40	0.0	-48.77	325.09	-1.26	-50.03
CC(C)CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004982827	0	36	0.0	-49.06	305.05	-0.49	-49.55
CC(C)CCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004982828	0	42	0.0	-39.41	330.71	2.06	-37.35
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004982829	0	38	0.0	-51.82	322.56	-0.53	-52.35
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004982829	1	37	-1.0	-46.26	319.26	-0.86	-47.12
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004982830	0	40	-1.0	-49.80	313.56	0.09	-49.71
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004982830	1	41	0.0	-48.21	315.73	0.42	-47.79
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004982831	0	43	0.0	-40.78	338.40	2.43	-38.35
CC(C)CCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004982832	0	39	0.0	-52.79	315.20	1.35	-51.44
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004982833	0	42	0.0	-44.67	323.19	1.83	-42.84
CC(C)CCS(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004982834	0	38	-1.0	-53.73	320.50	0.41	-53.32
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004982834	1	39	0.0	-49.54	323.51	0.63	-48.91
CC(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004982835	0	40	0.0	-42.88	319.30	2.12	-40.76
CC(C)CCS(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004982836	0	44	-1.0	-47.54	330.51	1.94	-45.60
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004982836	1	45	0.0	-49.28	324.58	1.70	-47.58
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004982837	0	43	0.0	-45.04	326.08	2.37	-42.67
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004982838	0	39	0.0	-53.13	310.65	0.23	-52.90
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004982839	0	43	0.0	-61.14	347.56	1.68	-59.46
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004982840	0	42	0.0	-37.44	330.40	2.25	-35.19
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004982841	0	43	0.0	-42.89	325.70	2.02	-40.87
CC(C)CCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004982842	0	43	0.0	-70.11	330.06	2.97	-67.14
CC(C)CCS(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004982843	0	42	-1.0	-49.18	336.90	-0.52	-49.70
CC(C)CCS(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004982844	0	42	-1.0	-51.12	330.39	1.41	-49.71
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004982844	1	43	0.0	-50.34	332.97	1.49	-48.85
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004982845	0	42	0.0	-40.60	331.82	1.78	-38.82
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004982846	0	42	0.0	-40.49	331.81	1.80	-38.69
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004982847	0	40	0.0	-49.30	319.56	-0.94	-50.24
CC(C)CCS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004982848	0	36	-1.0	-47.31	298.86	0.02	-47.29
CC(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004982848	1	37	0.0	-50.22	302.29	0.28	-49.94
CC(C)CCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004982849	0	44	0.0	-55.55	339.52	1.62	-53.93
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004982850	0	45	0.0	-57.76	341.57	2.55	-55.21
CC(C)CCS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004982851	0	41	-1.0	-49.61	322.67	0.93	-48.68
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004982851	1	42	0.0	-45.56	329.32	1.35	-44.21
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004982852	0	34	-1.0	-45.42	299.22	-0.86	-46.28
CC(C)CCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004982853	0	42	0.0	-48.16	327.93	1.72	-46.44
CC(C)CCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004982854	0	35	-1.0	-57.16	302.79	-0.75	-57.91
CC(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004982855	0	43	0.0	-43.47	333.21	2.58	-40.89
CC(C)CCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004982856	0	42	0.0	-66.18	330.34	0.79	-65.39
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004982857	0	42	0.0	-41.43	331.70	1.74	-39.69
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004982858	0	39	0.0	-42.79	321.32	1.60	-41.19
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004982858	1	38	-1.0	-46.05	318.19	0.31	-45.74
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004982859	0	39	0.0	-55.43	309.57	0.44	-54.99
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004982860	0	45	0.0	-54.29	345.86	1.81	-52.48
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004982861	0	43	0.0	-60.20	332.43	2.64	-57.56
CC(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004982862	0	43	0.0	-42.48	336.90	3.27	-39.21
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982863	0	38	-1.0	-46.67	320.25	-0.04	-46.71
CC(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004982864	0	37	0.0	-67.54	306.95	0.43	-67.11
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004982865	0	39	-1.0	-43.99	322.21	-0.12	-44.11
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004982865	1	40	0.0	-54.51	325.20	1.20	-53.31
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCC(C)C)C1	REAL250004982866	0	43	0.0	-63.71	341.77	0.26	-63.45
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004982867	0	44	0.0	-41.50	342.59	1.39	-40.11
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982868	0	35	-1.0	-44.12	298.19	-2.80	-46.92
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004982869	0	41	0.0	-39.94	317.68	0.73	-39.21
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004982870	0	41	0.0	-41.20	320.59	0.63	-40.57
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004982871	0	42	0.0	-37.52	327.36	2.26	-35.26
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004982872	0	44	0.0	-42.86	342.46	1.24	-41.62
CC(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004982873	0	42	0.0	-49.93	327.02	1.96	-47.97
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982874	0	38	0.0	-41.38	303.93	0.12	-41.26
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982875	0	38	0.0	-41.35	303.93	0.12	-41.23
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004982876	0	34	-1.0	-49.72	310.56	-1.70	-51.42
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004982876	1	35	0.0	-78.10	314.03	-1.30	-79.40
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004982877	0	39	0.0	-69.13	326.82	-0.34	-69.47
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004982877	1	38	-1.0	-49.29	323.35	-0.74	-50.03
CC(C)CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004982878	0	47	0.0	-53.46	353.70	2.11	-51.35
CCOCC(N)C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250004982879	0	38	-1.0	-44.34	320.04	-1.83	-46.17
CC(C)CCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004982880	0	42	0.0	-54.07	325.45	1.59	-52.48
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004982881	0	40	0.0	-57.37	317.41	0.58	-56.79
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004982882	0	40	0.0	-71.03	316.61	1.66	-69.37
CC(C)CCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004982883	0	40	0.0	-68.75	322.77	-1.32	-70.07
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004982884	0	43	0.0	-59.21	335.52	-0.72	-59.93
CC(C)CCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004982885	0	43	0.0	-60.04	331.21	1.55	-58.49
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004982886	0	40	0.0	-69.05	315.56	1.99	-67.06
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004982887	0	43	0.0	-56.09	332.47	2.20	-53.89
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004982888	0	39	0.0	-67.20	313.26	0.21	-66.99
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004982889	0	40	0.0	-68.57	323.68	1.11	-67.46
CC(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004982890	0	42	0.0	-53.90	326.65	1.62	-52.28
CC(C)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004982891	0	43	0.0	-59.55	337.92	1.19	-58.36
CC(C)CCS(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004982891	1	42	-1.0	-51.69	335.21	-0.03	-51.72
CC(C)CCS(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004982892	0	42	-1.0	-46.91	332.61	-0.87	-47.78
CC(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004982892	1	43	0.0	-46.26	335.38	-0.32	-46.58
CC(C)CCS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004982893	0	35	-1.0	-42.43	302.76	-0.23	-42.66
COCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004982894	0	38	-1.0	-49.55	316.69	-1.99	-51.54
COCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004982894	1	39	0.0	-45.45	319.88	-1.69	-47.14
COCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004982895	0	38	-1.0	-46.17	318.52	-1.98	-48.15
COCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004982895	1	39	0.0	-45.30	319.60	-1.70	-47.00
COCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004982896	0	38	0.0	-73.80	316.36	-1.25	-75.05
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCOC)CCCC1	REAL250004982897	0	40	0.0	-50.64	318.95	-0.12	-50.76
COCCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004982898	0	38	0.0	-50.36	310.14	-0.46	-50.82
COCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004982899	0	33	-1.0	-53.70	297.49	-1.97	-55.67
COCCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004982900	0	35	0.0	-50.92	295.61	-1.26	-52.18
COCCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004982901	0	38	0.0	-49.09	310.62	-0.66	-49.75
COCCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004982902	0	41	0.0	-67.25	327.55	0.28	-66.97
COCCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004982903	0	38	0.0	-41.25	321.59	-0.22	-41.47
COCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004982904	0	37	0.0	-57.58	301.26	-1.18	-58.76
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982905	0	42	0.0	-51.89	328.30	-1.57	-53.46
COCCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004982906	0	43	0.0	-44.55	327.07	-1.01	-45.56
COCCCS(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004982907	0	39	-1.0	-54.70	341.74	-1.22	-55.92
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004982907	1	40	0.0	-57.73	344.82	-0.89	-58.62
COCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004982908	0	34	0.0	-49.43	292.57	-2.46	-51.89
COCCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004982909	0	36	0.0	-62.00	296.45	-2.46	-64.46
COCCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004982910	0	35	0.0	-81.08	300.25	-1.90	-82.98
COCCCS(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004982911	0	37	-1.0	-46.39	318.27	-4.10	-50.49
COCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004982912	0	37	0.0	-46.70	307.10	-1.47	-48.17
COCCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004982913	0	42	0.0	-44.26	327.90	-0.83	-45.09
COCCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004982914	0	45	0.0	-42.87	336.05	-0.31	-43.18
COCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004982915	0	40	0.0	-68.86	320.93	-1.34	-70.20
COCCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004982916	0	41	0.0	-51.79	330.95	0.30	-51.49
CCC1(C(=O)[N-]S(=O)(=O)CCCOC)CCC[NH2+]1	REAL250004982917	0	40	0.0	-48.12	319.62	0.35	-47.77
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCCOC)C1	REAL250004982918	0	37	0.0	-60.89	310.31	-0.75	-61.64
COCCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004982919	0	34	0.0	-78.65	305.19	-2.56	-81.21
COCCCS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004982919	1	33	-1.0	-54.69	301.73	-2.96	-57.65
COCCCS(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004982920	0	33	-1.0	-49.31	292.37	-2.48	-51.79
COCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004982921	0	37	0.0	-70.11	311.24	-3.14	-73.25
COCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004982922	0	38	0.0	-84.98	321.35	-1.18	-86.16
COCCCS(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004982923	0	40	-1.0	-51.39	328.46	-0.92	-52.31
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004982923	1	41	0.0	-55.01	331.71	-0.65	-55.66
COCCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004982924	0	39	0.0	-83.28	332.80	0.47	-82.81
COCCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004982925	0	45	0.0	-48.05	344.89	-0.58	-48.63
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982926	0	40	0.0	-57.76	325.24	-0.28	-58.04
COCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004982927	0	37	0.0	-53.34	309.53	-1.07	-54.41
COCCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004982928	0	39	-1.0	-47.56	334.40	-3.25	-50.81
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004982929	0	37	0.0	-41.21	301.06	-1.72	-42.93
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004982930	0	40	0.0	-47.33	313.76	-1.32	-48.65
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004982931	0	40	0.0	-58.10	318.11	-1.52	-59.62
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004982932	0	43	0.0	-46.55	331.32	-0.97	-47.52
COCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004982933	0	40	0.0	-70.35	325.49	-1.24	-71.59
COCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004982934	0	39	0.0	-60.50	315.51	-0.19	-60.69
COCCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004982935	0	41	0.0	-38.86	337.11	0.63	-38.23
COCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004982936	0	41	0.0	-43.83	328.50	-0.12	-43.95
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004982937	0	41	0.0	-49.94	337.21	-1.88	-51.82
COCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004982938	0	38	0.0	-66.02	311.88	-2.36	-68.38
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004982939	0	35	0.0	-45.54	291.10	-1.13	-46.67
COCCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004982940	0	39	0.0	-57.60	319.32	-2.44	-60.04
COCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004982941	0	41	0.0	-59.73	322.58	-2.21	-61.94
COCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004982942	0	35	0.0	-49.14	292.20	-2.60	-51.74
COCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004982943	0	37	0.0	-47.40	317.03	-2.47	-49.87
COCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004982944	0	40	0.0	-54.37	338.04	0.54	-53.83
COCCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004982945	0	41	0.0	-60.21	336.04	0.31	-59.90
COCCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004982946	0	32	-1.0	-51.45	292.32	-6.51	-57.96
COCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004982946	1	33	0.0	-56.85	295.79	-6.12	-62.97
COCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004982947	0	34	0.0	-59.44	300.81	-2.24	-61.68
COCCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004982948	0	41	0.0	-58.75	325.76	-0.01	-58.76
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982949	0	41	0.0	-55.49	339.76	0.27	-55.22
COCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004982950	0	40	0.0	-54.56	325.51	-0.40	-54.96
COCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004982951	0	38	0.0	-49.68	310.91	-0.15	-49.83
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004982952	0	33	-1.0	-55.93	296.10	-0.80	-56.73
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004982953	0	37	0.0	-87.98	321.94	-0.64	-88.62
COCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004982954	0	37	0.0	-62.69	303.89	-0.98	-63.67
COCCCS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004982955	0	35	-1.0	-49.27	293.97	-2.34	-51.61
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004982955	1	36	0.0	-46.27	296.16	-2.34	-48.61
COCCCS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004982956	0	38	-1.0	-46.18	318.52	-1.98	-48.16
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004982956	1	39	0.0	-47.01	318.64	-1.43	-48.44
COCCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004982957	0	36	0.0	-72.42	305.94	-2.16	-74.58
COCCCS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004982958	0	33	-1.0	-50.68	293.12	-7.13	-57.81
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004982959	0	33	-1.0	-51.04	291.50	-0.52	-51.56
COCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004982960	0	36	-1.0	-48.57	315.83	-1.04	-49.61
COCCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004982961	0	42	0.0	-76.72	348.93	-0.59	-77.31
COCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004982962	0	38	-1.0	-49.67	308.48	-1.85	-51.52
COCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004982963	0	36	-1.0	-51.79	300.83	-2.07	-53.86
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004982963	1	37	0.0	-53.98	304.84	-1.88	-55.86
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004982964	0	37	0.0	-77.67	321.95	-0.65	-78.32
COCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004982965	0	39	0.0	-74.32	327.43	-1.37	-75.69
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004982966	0	36	-1.0	-55.84	313.99	-0.05	-55.89
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004982967	0	36	-1.0	-56.92	313.88	-0.03	-56.95
COCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004982968	0	36	-1.0	-51.22	318.61	-0.22	-51.44
COCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004982969	0	40	0.0	-64.38	321.68	-0.25	-64.63
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004982970	0	37	-1.0	-56.37	321.10	0.51	-55.86
COCCCS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004982971	0	36	-1.0	-48.21	304.61	-1.68	-49.89
COCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004982971	1	37	0.0	-51.62	305.51	-1.39	-53.01
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982972	0	38	-1.0	-50.41	315.28	-2.00	-52.41
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982972	1	39	0.0	-50.17	317.90	-1.58	-51.75
COCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004982973	0	34	0.0	-55.82	285.18	-1.73	-57.55
COCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004982974	0	41	0.0	-66.55	330.86	0.38	-66.17
COCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004982975	0	34	0.0	-66.76	300.35	-5.88	-72.64
COCCCS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004982975	1	33	-1.0	-46.61	297.05	-6.28	-52.89
COCCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004982976	0	39	0.0	-64.05	317.43	-3.09	-67.14
COCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004982977	0	37	0.0	-42.85	316.48	-0.01	-42.86
COCCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004982978	0	40	0.0	-60.65	318.12	-1.49	-62.14
COCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004982979	0	37	0.0	-53.28	316.35	-0.30	-53.58
COCCCS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004982980	0	36	-1.0	-46.80	316.40	0.20	-46.60
COCCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004982981	0	36	0.0	-40.93	301.98	-1.05	-41.98
COCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004982982	0	39	0.0	-53.40	323.53	-0.48	-53.88
COCCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004982983	0	34	0.0	-40.90	294.79	-0.86	-41.76
COCCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004982984	0	41	0.0	-53.10	322.92	-2.17	-55.27
COCCCS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004982985	0	35	-1.0	-46.38	295.05	-2.64	-49.02
COCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004982985	1	36	0.0	-45.84	297.07	-2.02	-47.86
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004982986	0	34	0.0	-42.96	285.11	-1.52	-44.48
COCCCS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004982987	0	36	-1.0	-48.55	315.86	-1.05	-49.60
COCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004982988	0	36	-1.0	-50.15	322.60	-2.06	-52.21
COCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004982988	1	37	0.0	-49.16	325.69	-1.73	-50.89
COCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004982989	0	35	-1.0	-46.32	294.68	-2.65	-48.97
COCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004982989	1	36	0.0	-46.34	295.76	-2.35	-48.69
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982990	0	38	-1.0	-49.33	311.97	-1.69	-51.02
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982990	1	39	0.0	-46.02	315.07	-1.38	-47.40
COCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004982991	0	37	0.0	-40.37	305.55	-0.64	-41.01
COCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004982992	0	43	0.0	-69.59	343.96	0.46	-69.13
COCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004982993	0	34	0.0	-67.01	289.29	-2.53	-69.54
COCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004982994	0	43	0.0	-71.96	344.12	0.49	-71.47
COCCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004982995	0	41	0.0	-71.41	338.25	-0.61	-72.02
CCCC(N)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982996	0	35	-1.0	-49.35	299.36	-2.52	-51.87
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982996	1	36	0.0	-46.08	302.45	-2.19	-48.27
COCCCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004982997	0	31	-1.0	-44.20	283.60	-3.11	-47.31
COCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004982997	1	32	0.0	-42.20	286.89	-1.70	-43.90
CCCCC(N)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982998	0	38	-1.0	-49.25	320.86	-1.74	-50.99
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCOC	REAL250004982998	1	39	0.0	-46.05	323.95	-1.41	-47.46
COCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004982999	0	36	-1.0	-48.54	315.85	-1.05	-49.59
COCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004983000	0	40	0.0	-51.13	321.62	-0.27	-51.40
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004983001	0	40	0.0	-55.29	317.74	-0.59	-55.88
COCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004983002	0	40	0.0	-44.93	317.73	-0.34	-45.27
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004983003	0	33	-1.0	-49.67	301.66	-0.70	-50.37
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004983004	0	40	0.0	-78.31	324.63	-1.29	-79.60
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004983005	0	40	0.0	-60.56	318.11	-1.49	-62.05
COCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004983006	0	39	0.0	-41.40	312.28	-1.50	-42.90
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004983007	0	32	-1.0	-52.58	291.09	-1.72	-54.30
COCCCS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004983008	0	33	-1.0	-48.12	284.72	-2.69	-50.81
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004983008	1	34	0.0	-53.06	286.67	-2.41	-55.47
COCCCS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004983009	0	34	-1.0	-48.01	292.89	-4.41	-52.42
COCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004983010	0	37	0.0	-48.95	304.03	-0.77	-49.72
COCCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004983011	0	38	0.0	-41.35	313.06	-2.37	-43.72
COCCCS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004983011	1	37	-1.0	-51.27	312.49	-3.47	-54.74
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004983012	0	34	-1.0	-48.00	292.88	-4.42	-52.42
COCCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004983013	0	34	0.0	-63.22	296.74	-3.39	-66.61
COCCCS(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004983014	0	32	-1.0	-56.64	304.73	-4.16	-60.80
COCCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004983014	1	33	0.0	-82.09	308.20	-3.77	-85.86
COCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004983015	0	39	0.0	-63.73	318.54	-1.98	-65.71
COCCCS(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004983016	0	32	-1.0	-48.20	300.57	-2.46	-50.66
COCCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004983017	0	36	0.0	-66.11	302.41	-2.21	-68.32
COCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(N)S1	REAL250004983018	0	32	-1.0	-52.43	299.59	-2.09	-54.52
C=CCC1(C(=O)[N-]S(=O)(=O)CCCOC)CCC[NH2+]1	REAL250004983019	0	41	0.0	-46.68	333.86	0.83	-45.85
COCCCS(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004983020	0	37	-1.0	-59.58	319.27	-3.58	-63.16
COCCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004983021	0	36	0.0	-41.74	295.30	-2.35	-44.09
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004983022	0	34	-1.0	-57.40	304.86	-2.42	-59.82
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004983023	0	34	0.0	-81.46	304.88	-2.55	-84.01
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004983023	1	33	-1.0	-54.32	301.42	-2.95	-57.27
COCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004983024	0	38	0.0	-46.42	309.07	-0.65	-47.07
COCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004983025	0	39	0.0	-62.63	317.00	-3.40	-66.03
COCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004983026	0	41	0.0	-43.83	340.89	-1.22	-45.05
COCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004983027	0	37	0.0	-41.74	305.84	-1.17	-42.91
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004983028	0	33	-1.0	-45.83	297.29	-0.45	-46.28
COCCCS(=O)(=O)[N-]C(=O)C(N)COC	REAL250004983029	0	33	-1.0	-45.18	292.79	-5.03	-50.21
COCCCS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004983030	0	32	-1.0	-45.39	291.27	-2.83	-48.22
COCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004983031	0	34	0.0	-55.96	287.69	-2.02	-57.98
COCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004983032	0	41	0.0	-48.55	337.98	0.70	-47.85
COCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004983033	0	33	-1.0	-58.87	299.60	-2.37	-61.24
COCCCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004983034	0	36	-1.0	-53.81	312.23	-0.20	-54.01
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004983035	0	45	0.0	-40.59	351.31	0.72	-39.87
COCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004983036	0	39	0.0	-42.22	324.10	-0.13	-42.35
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCOC)CCC1	REAL250004983037	0	37	0.0	-50.45	302.56	-0.69	-51.14
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004983038	0	36	0.0	-41.56	301.69	-1.05	-42.61
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004983039	0	39	0.0	-41.20	323.19	-0.29	-41.49
COCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004983040	0	37	0.0	-39.43	311.68	-0.34	-39.77
COCCCS(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004983041	0	32	-1.0	-54.95	303.48	-4.13	-59.08
COCCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004983042	0	38	0.0	-70.35	315.97	-1.68	-72.03
COCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004983043	0	40	0.0	-58.17	320.39	-0.38	-58.55
COCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004983044	0	36	0.0	-85.68	321.50	-4.25	-89.93
COCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004983045	0	37	0.0	-65.37	305.45	-0.94	-66.31
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004983046	0	35	0.0	-65.81	296.09	-2.25	-68.06
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004983046	1	34	-1.0	-52.39	292.91	-3.61	-56.00
COCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004983047	0	37	0.0	-44.47	303.68	-1.87	-46.34
COCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004983048	0	38	0.0	-46.36	310.10	-2.49	-48.85
COCCCS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004983048	1	37	-1.0	-46.77	307.02	-3.85	-50.62
COCCCS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004983049	0	36	-1.0	-46.02	311.94	-1.76	-47.78
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004983049	1	37	0.0	-45.73	312.39	-1.40	-47.13
COCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004983050	0	40	0.0	-66.69	327.88	-0.17	-66.86
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004983051	0	38	0.0	-82.69	325.04	0.63	-82.06
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004983052	0	31	-1.0	-55.07	286.84	-3.70	-58.77
COCCCS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004983053	0	36	-1.0	-49.65	305.81	-1.96	-51.61
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004983053	1	37	0.0	-46.73	308.85	-1.61	-48.34
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004983054	0	36	0.0	-57.39	302.08	-1.18	-58.57
COCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004983055	0	36	-1.0	-49.55	315.22	-0.13	-49.68
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004983056	0	36	0.0	-42.88	298.82	-1.22	-44.10
COCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004983057	0	34	0.0	-66.99	289.31	-2.53	-69.52
COCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004983058	0	40	0.0	-50.64	316.78	-0.18	-50.82
COCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004983059	0	32	-1.0	-58.23	291.99	-2.69	-60.92
COCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004983060	0	37	0.0	-44.19	313.45	-0.61	-44.80
COCCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004983061	0	40	0.0	-56.00	315.04	-0.41	-56.41
COCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004983062	0	36	0.0	-69.52	317.28	-2.49	-72.01
COCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004983062	1	35	-1.0	-51.35	313.82	-2.89	-54.24
COCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004983063	0	35	-1.0	-57.20	312.10	-1.85	-59.05
COCCCS(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004983064	0	41	-1.0	-49.38	338.43	-1.22	-50.60
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004983064	1	42	0.0	-46.23	341.52	-0.89	-47.12
COCCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004983065	0	40	0.0	-57.24	320.72	-1.45	-58.69
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004983066	0	31	-1.0	-43.56	282.41	-3.07	-46.63
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004983066	1	32	0.0	-41.09	287.11	-1.67	-42.76
COCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004983067	0	37	0.0	-45.00	300.95	-0.89	-45.89
COCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004983068	0	33	-1.0	-48.96	295.60	-7.15	-56.11
COCCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004983069	0	39	-1.0	-49.17	321.55	-1.45	-50.62
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004983069	1	40	0.0	-54.07	324.71	-1.21	-55.28
COCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004983070	0	42	-1.0	-49.13	332.45	-0.74	-49.87
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004983070	1	43	0.0	-52.68	333.39	-0.55	-53.23
COCCCS(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004983071	0	38	-1.0	-49.39	312.93	-1.71	-51.10
COCCCS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004983072	0	37	-1.0	-44.56	313.93	-3.87	-48.43
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004983072	1	38	0.0	-46.76	315.67	-3.55	-50.31
COCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004983073	0	35	0.0	-41.35	292.20	-4.35	-45.70
COCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004983074	0	39	-1.0	-51.13	316.91	-1.59	-52.72
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004983074	1	40	0.0	-54.92	319.02	-1.29	-56.21
COCCCS(=O)(=O)[N-]C(=O)C1=C(N)C(C)=NS1	REAL250004983075	0	32	-1.0	-49.07	297.87	-2.43	-51.50
COCCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004983076	0	40	0.0	-60.72	320.42	-0.77	-61.49
COCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004983077	0	36	0.0	-44.76	312.77	-4.03	-48.79
COCCCS(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004983077	1	35	-1.0	-44.54	309.30	-4.43	-48.97
COCCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004983078	0	42	-1.0	-46.77	333.31	-1.17	-47.94
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004983078	1	43	0.0	-53.86	342.58	-0.79	-54.65
COCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004983079	0	39	0.0	-75.48	328.34	-3.19	-78.67
COCCCS(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004983080	0	37	-1.0	-46.04	316.69	-3.74	-49.78
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004983080	1	38	0.0	-57.68	320.09	-3.45	-61.13
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004983081	0	43	0.0	-59.48	331.81	-0.83	-60.31
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCOC)CC1	REAL250004983082	0	34	0.0	-51.15	292.92	-1.41	-52.56
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCOC)CC(OC)C1	REAL250004983083	0	41	0.0	-54.58	335.96	-1.71	-56.29
COCCCS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004983084	0	37	-1.0	-52.18	312.04	-5.45	-57.63
COCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004983084	1	38	0.0	-52.77	313.97	-5.25	-58.02
COCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004983085	0	43	0.0	-40.11	338.32	0.42	-39.69
COCCCS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004983086	0	36	-1.0	-46.80	308.22	-2.23	-49.03
COCCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004983087	0	36	0.0	-48.18	302.44	-3.11	-51.29
COCCCS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004983087	1	35	-1.0	-49.19	298.90	-4.31	-53.50
COCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004983088	0	34	0.0	-46.53	306.92	-1.69	-48.22
COCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004983089	0	41	0.0	-45.09	320.26	-0.02	-45.11
COCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004983090	0	34	0.0	-53.03	301.29	-2.66	-55.69
COCCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004983090	1	33	-1.0	-54.22	297.83	-3.07	-57.29
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004983091	0	41	0.0	-41.38	328.19	0.28	-41.10
COCCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004983092	0	37	-1.0	-48.27	316.45	-3.75	-52.02
COCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004983092	1	38	0.0	-50.93	319.59	-3.48	-54.41
COCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004983093	0	34	0.0	-50.22	299.66	-2.72	-52.94
COCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004983094	0	40	0.0	-41.08	325.32	-0.18	-41.26
COCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004983095	0	36	0.0	-53.25	317.16	-2.77	-56.02
COCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004983095	1	35	-1.0	-49.23	313.87	-3.10	-52.33
COCCCS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004983096	0	38	-1.0	-47.80	309.46	-2.07	-49.87
COCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004983096	1	39	0.0	-50.30	310.34	-1.81	-52.11
COCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004983097	0	41	0.0	-42.36	333.01	0.20	-42.16
COCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004983098	0	37	0.0	-54.37	309.81	-0.88	-55.25
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004983099	0	40	0.0	-46.31	317.80	-0.40	-46.71
COCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004983100	0	38	0.0	-44.48	313.91	-0.11	-44.59
COCCCS(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004983101	0	42	-1.0	-48.60	325.11	-0.29	-48.89
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004983101	1	43	0.0	-51.13	319.18	-0.53	-51.66
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004983102	0	41	0.0	-46.72	320.69	0.14	-46.58
COCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004983103	0	37	0.0	-55.02	305.26	-2.00	-57.02
COCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004983104	0	41	0.0	-63.14	342.16	-0.56	-63.70
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004983105	0	40	0.0	-39.07	325.01	0.02	-39.05
COCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004983106	0	41	0.0	-45.71	320.87	-0.31	-46.02
COCCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004983107	0	41	0.0	-72.10	324.66	0.74	-71.36
COCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004983108	0	40	-1.0	-50.06	331.51	-2.75	-52.81
COCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004983109	0	40	-1.0	-52.06	325.00	-0.82	-52.88
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004983109	1	41	0.0	-52.40	327.57	-0.74	-53.14
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004983110	0	40	0.0	-42.25	326.42	-0.45	-42.70
COCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004983111	0	40	0.0	-42.11	326.42	-0.43	-42.54
COCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004983112	0	38	0.0	-51.33	314.17	-3.17	-54.50
COCCCS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004983113	0	34	-1.0	-48.42	293.47	-2.20	-50.62
COCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004983113	1	35	0.0	-52.38	296.90	-1.95	-54.33
COCCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004983114	0	42	0.0	-69.85	332.77	-0.82	-70.67
COCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004983115	0	43	0.0	-59.04	336.18	0.32	-58.72
COCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004983116	0	39	-1.0	-47.01	319.43	-1.27	-48.28
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004983116	1	40	0.0	-47.22	323.92	-0.89	-48.11
COCCCS(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004983117	0	32	-1.0	-46.50	293.82	-3.10	-49.60
COCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004983118	0	40	0.0	-49.67	322.53	-0.51	-50.18
COCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004983119	0	33	-1.0	-57.82	297.40	-2.98	-60.80
COCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004983120	0	41	0.0	-45.04	327.82	0.35	-44.69
COCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004983121	0	40	0.0	-67.34	324.94	-1.44	-68.78
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004983122	0	40	0.0	-43.02	326.30	-0.49	-43.51
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004983123	0	37	0.0	-61.72	306.79	-2.02	-63.74
COCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004983124	0	43	0.0	-56.42	340.47	-0.42	-56.84
COCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004983125	0	41	0.0	-62.37	327.04	0.41	-61.96
COCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004983126	0	41	0.0	-44.13	331.51	1.03	-43.10
COCCCS(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004983127	0	36	-1.0	-45.12	316.20	-2.25	-47.37
COCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004983128	0	35	0.0	-68.94	301.56	-1.80	-70.74
COCCCS(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004983129	0	37	-1.0	-44.86	316.82	-2.35	-47.21
COCCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004983129	1	38	0.0	-55.87	319.81	-1.03	-56.90
COCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004983130	0	41	0.0	-65.53	336.37	-1.97	-67.50
COCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004983131	0	42	0.0	-43.07	337.19	-0.84	-43.91
COCCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250004983132	0	33	-1.0	-47.21	292.27	-4.96	-52.17
COCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004983133	0	39	0.0	-41.42	312.29	-1.50	-42.92
COCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004983134	0	39	0.0	-41.36	312.69	-1.51	-42.87
COCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004983135	0	40	0.0	-39.06	321.97	0.03	-39.03
COCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004983136	0	42	0.0	-44.33	337.07	-0.99	-45.32
COCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004983137	0	40	0.0	-67.07	321.68	-0.26	-67.33
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004983138	0	36	0.0	-42.89	298.54	-2.12	-45.01
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCOC	REAL250004983139	0	36	0.0	-42.88	298.54	-2.12	-45.00
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004983140	0	32	-1.0	-51.54	305.17	-3.94	-55.48
COCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004983140	1	33	0.0	-79.57	308.64	-3.53	-83.10
COCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004983141	0	37	0.0	-70.54	321.42	-2.57	-73.11
COCCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004983141	1	36	-1.0	-50.49	317.96	-2.98	-53.47
COCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004983142	0	45	0.0	-55.74	348.29	-0.12	-55.86
CCOCC(N)C(=O)[N-]S(=O)(=O)CCCOC	REAL250004983143	0	36	-1.0	-45.39	314.64	-4.05	-49.44
COCCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004983144	0	40	0.0	-55.32	320.06	-0.65	-55.97
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004983145	0	38	0.0	-58.83	312.01	-1.65	-60.48
COCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004983146	0	38	0.0	-72.26	311.22	-0.57	-72.83
COCCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004983147	0	38	0.0	-70.06	317.37	-3.55	-73.61
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004983148	0	41	0.0	-60.30	330.13	-2.95	-63.25
COCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004983149	0	41	0.0	-61.02	325.82	-0.68	-61.70
COCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004983150	0	38	0.0	-70.38	310.16	-0.25	-70.63
COCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004983151	0	41	0.0	-57.46	327.07	-0.03	-57.49
COCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004983152	0	37	0.0	-68.52	307.87	-2.03	-70.55
COCCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004983153	0	38	0.0	-69.61	318.29	-1.12	-70.73
COCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004983154	0	40	0.0	-55.34	321.25	-0.62	-55.96
COCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004983155	0	41	0.0	-61.41	332.53	-1.04	-62.45
COCCCS(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004983155	1	40	-1.0	-52.70	329.81	-2.26	-54.96
COCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004983156	0	40	-1.0	-47.86	327.22	-3.10	-50.96
COCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004983156	1	41	0.0	-47.96	329.98	-2.55	-50.51
COCCCS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004983157	0	33	-1.0	-43.58	297.37	-2.46	-46.04
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983158	0	42	0.0	-55.27	331.29	1.25	-54.02
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CC1)C1CCOCC1	REAL250004983159	0	41	0.0	-41.99	321.21	-0.31	-42.30
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CC1)C1CCCCC1	REAL250004983160	0	43	0.0	-40.98	330.34	2.09	-38.89
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)CC3CC3)CC12	REAL250004983161	0	38	0.0	-60.53	302.46	1.04	-59.49
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983162	0	37	0.0	-38.40	298.39	1.73	-36.67
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)[C@H]2C[C@H]21	REAL250004983163	0	35	0.0	-73.27	292.98	0.48	-72.79
NC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2CCC1CC2	REAL250004983164	0	40	-1.0	-53.36	310.81	0.99	-52.37
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2CCC1CC2	REAL250004983164	1	41	0.0	-51.79	313.46	1.34	-50.45
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC1	REAL250004983165	0	37	0.0	-49.45	295.37	1.58	-47.87
NC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1F	REAL250004983166	0	33	-1.0	-52.39	297.26	0.73	-51.66
O=C([N-]S(=O)(=O)CC1CC1)C12CCC1CC[NH2+]2	REAL250004983167	0	35	0.0	-48.58	285.72	1.37	-47.21
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(N)=N1	REAL250004983168	0	30	-1.0	-53.51	273.91	-0.27	-53.78
COCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC[NH2+]C1	REAL250004983169	0	41	0.0	-47.38	324.77	0.93	-46.45
O=C([N-]S(=O)(=O)CC1CC1)C12CCC(C[NH2+]1)C2	REAL250004983170	0	35	0.0	-47.75	286.94	1.08	-46.67
O=C([N-]S(=O)(=O)CC1CC1)C12CC1C[NH2+]CCC2	REAL250004983171	0	38	0.0	-66.53	303.88	1.97	-64.56
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983172	0	41	0.0	-77.89	330.34	1.71	-76.18
NC(CC1=NC=CS1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983173	0	32	-1.0	-49.40	299.67	-1.39	-50.79
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983174	0	39	0.0	-42.23	317.96	1.13	-41.10
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983175	0	39	0.0	-48.07	330.43	0.39	-47.68
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)S1	REAL250004983176	0	31	0.0	-83.11	289.98	0.13	-82.98
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983177	0	39	0.0	-42.27	317.96	1.13	-41.14
N#CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC[NH2+]CC1	REAL250004983178	0	38	0.0	-63.70	315.75	1.57	-62.13
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983179	0	37	0.0	-60.10	304.55	1.73	-58.37
CC(CC(=O)[N-]S(=O)(=O)CC1CC1)C1CCC[NH2+]C1	REAL250004983180	0	43	0.0	-69.27	333.04	2.54	-66.73
CC(CC(=O)[N-]S(=O)(=O)CC1CC1)C1CC[NH2+]CC1	REAL250004983181	0	43	0.0	-72.43	333.22	2.57	-69.86
CC([NH3+])C1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004983182	0	33	0.0	-82.24	304.25	-1.40	-83.64
CC(N)C1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004983182	1	32	-1.0	-54.60	300.96	-1.74	-56.34
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983183	0	35	0.0	-40.47	298.07	1.48	-38.99
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)CC1CC1	REAL250004983184	0	41	0.0	-66.52	302.95	1.74	-64.78
O=C([N-]S(=O)(=O)CC1CC1)C1=CCC[NH2+]CC1	REAL250004983185	0	35	0.0	-74.02	286.64	1.59	-72.43
NC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCCCC1	REAL250004983186	0	42	-1.0	-47.12	324.49	1.32	-45.80
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCCCC1	REAL250004983186	1	43	0.0	-46.46	325.94	1.63	-44.83
O=C(CC1CNC2=CC=CC=C21)[N-]S(=O)(=O)CC1CC1	REAL250004983187	0	37	-1.0	-48.11	317.22	2.62	-45.49
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983188	0	39	0.0	-67.16	304.91	0.19	-66.97
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983189	0	40	0.0	-43.79	303.49	0.69	-43.10
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2CC[NH2+]CC2=N1	REAL250004983190	0	37	0.0	-83.83	314.58	1.17	-82.66
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2CCNCC2=N1	REAL250004983190	1	36	-1.0	-56.15	311.42	-0.22	-56.37
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983191	0	37	0.0	-52.04	297.84	0.92	-51.12
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983192	0	36	-1.0	-44.03	322.08	0.07	-43.96
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983192	1	37	0.0	-38.61	325.28	0.40	-38.21
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983193	0	36	-1.0	-48.83	313.05	2.37	-46.46
[NH3+]C1CC2=CC=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=C2C1	REAL250004983194	0	38	0.0	-92.12	321.76	2.20	-89.92
COCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]CC1	REAL250004983195	0	41	0.0	-56.98	324.80	0.69	-56.29
COCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]C1	REAL250004983196	0	38	0.0	-53.04	312.87	0.02	-53.02
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983197	0	36	-1.0	-50.21	320.09	0.51	-49.70
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983197	1	37	0.0	-56.71	321.22	0.81	-55.90
CN1CC(C(=O)[N-]S(=O)(=O)CC2CC2)NCC1=O	REAL250004983198	0	34	-1.0	-45.94	294.85	-2.38	-48.32
CC(C)C(C(=O)[N-]S(=O)(=O)CC1CC1)C(C)[NH3+]	REAL250004983199	0	39	0.0	-49.97	301.60	0.94	-49.03
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983200	0	42	0.0	-40.42	312.63	1.15	-39.27
N#CCCCC(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983201	0	33	-1.0	-50.84	296.64	-0.30	-51.14
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983201	1	34	0.0	-51.56	299.72	0.03	-51.53
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983202	0	37	0.0	-73.72	295.88	0.39	-73.33
O=C([N-]S(=O)(=O)CC1CC1)C1CC12CCC[NH2+]C2	REAL250004983203	0	38	0.0	-72.22	310.33	2.03	-70.19
CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC[NH2+]1	REAL250004983204	0	37	0.0	-47.03	296.33	1.90	-45.13
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983205	0	40	0.0	-47.94	332.99	3.56	-44.38
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CO1	REAL250004983206	0	31	0.0	-78.34	281.61	-0.85	-79.19
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CO1	REAL250004983206	1	30	-1.0	-53.58	278.15	-1.26	-54.84
O=C([N-]S(=O)(=O)CC1CC1)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004983207	0	38	0.0	-67.44	321.72	-0.10	-67.54
O=C([N-]S(=O)(=O)CC1CC1)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004983207	1	38	0.0	-87.22	322.74	0.04	-87.18
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983208	0	30	-1.0	-49.06	268.78	-0.78	-49.84
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983209	0	37	0.0	-76.28	327.06	0.92	-75.36
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983210	0	34	0.0	-69.62	287.07	-1.28	-70.90
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3CC3)(C1)C2	REAL250004983211	0	35	0.0	-84.53	297.77	0.52	-84.01
NC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2(CCC2)C1	REAL250004983212	0	37	-1.0	-48.76	309.95	0.87	-47.89
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2(CCC2)C1	REAL250004983212	1	38	0.0	-52.98	306.97	1.05	-51.93
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CC1	REAL250004983213	0	36	0.0	-82.11	309.21	2.16	-79.95
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983214	0	42	0.0	-49.98	324.08	0.94	-49.04
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983215	0	37	0.0	-57.41	298.37	1.38	-56.03
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004983216	0	41	0.0	-73.48	332.31	2.90	-70.58
O=C([N-]S(=O)(=O)CC1CC1)C(F)C1CC[NH2+]C1	REAL250004983217	0	34	0.0	-63.88	286.17	0.72	-63.16
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983218	0	35	0.0	-54.44	294.79	-1.84	-56.28
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983219	0	36	-1.0	-45.55	311.34	-1.61	-47.16
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983220	0	37	0.0	-68.58	301.04	0.40	-68.18
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983221	0	37	0.0	-46.70	290.18	0.38	-46.32
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983222	0	37	0.0	-57.85	294.52	0.18	-57.67
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983223	0	40	0.0	-47.12	307.49	0.85	-46.27
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983224	0	37	0.0	-69.79	301.91	0.47	-69.32
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]1	REAL250004983225	0	37	0.0	-64.18	301.44	1.45	-62.73
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=NC2=C1CCN2	REAL250004983226	0	33	-1.0	-51.76	290.84	1.36	-50.40
O=C([N-]S(=O)(=O)CC1CC1)C1CC2C=CC1[NH2+]C2	REAL250004983227	0	36	0.0	-59.88	292.40	1.49	-58.39
O=C([N-]S(=O)(=O)CC1CC1)C1CCC(C2CC2)[NH2+]1	REAL250004983228	0	38	0.0	-39.63	314.98	2.34	-37.29
COC1=CC=CC(NCC(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983229	0	37	-1.0	-48.56	322.31	1.20	-47.36
CC(C(=O)[N-]S(=O)(=O)CC1CC1)N1CCNCC1=O	REAL250004983230	0	37	-1.0	-60.01	308.84	-0.60	-60.61
CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)N1C=C(N)C=N1	REAL250004983231	0	36	-1.0	-49.93	313.30	-0.15	-50.08
CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)N1C=CC(N)=N1	REAL250004983232	0	36	-1.0	-49.14	313.09	0.84	-48.30
O=C([N-]S(=O)(=O)CC1CC1)C1[NH2+]CC12CCOCC2	REAL250004983233	0	39	0.0	-47.65	303.89	0.17	-47.48
O=C([N-]S(=O)(=O)CC1CC1)C1[NH2+]CC12CCCC2	REAL250004983234	0	38	0.0	-43.02	304.91	1.59	-41.43
O=C([N-]S(=O)(=O)CC1CC1)C1CNCCS1(=O)=O	REAL250004983235	0	33	-1.0	-62.83	295.51	-3.70	-66.53
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983236	0	38	0.0	-52.73	313.40	-0.23	-52.96
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983237	0	35	0.0	-65.05	288.21	-0.66	-65.71
CC1=CC=CC2=C1CC(C(=O)[N-]S(=O)(=O)CC1CC1)N2	REAL250004983238	0	37	-1.0	-51.30	318.87	2.80	-48.50
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983239	0	38	0.0	-72.55	315.27	2.11	-70.44
O=C([N-]S(=O)(=O)CC1CC1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004983240	0	36	0.0	-57.35	295.78	-0.71	-58.06
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCOC1	REAL250004983241	0	38	0.0	-58.25	298.99	-0.51	-58.76
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983242	0	30	-1.0	-47.61	282.88	-0.48	-48.09
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)OC(C[NH3+])=C1	REAL250004983243	0	34	0.0	-81.25	299.19	-0.20	-81.45
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)OC(CN)=C1	REAL250004983243	1	33	-1.0	-53.12	295.73	-0.61	-53.73
COCC1(C(=O)[N-]S(=O)(=O)CC2CC2)C[NH2+]CCO1	REAL250004983244	0	39	0.0	-49.42	319.27	-1.26	-50.68
COCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CNCCO1	REAL250004983244	1	38	-1.0	-54.49	317.95	-2.71	-57.20
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983245	0	34	0.0	-46.78	293.46	-0.77	-47.55
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CC1	REAL250004983246	0	37	0.0	-53.71	314.46	2.24	-51.47
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)CC1CC1	REAL250004983247	0	38	0.0	-59.66	312.45	2.01	-57.65
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)CC2CC2)CCOCC1	REAL250004983248	0	41	0.0	-42.77	307.38	0.39	-42.38
NCC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=CO1	REAL250004983249	0	29	-1.0	-55.85	268.74	-4.81	-60.66
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=CO1	REAL250004983249	1	30	0.0	-56.60	272.21	-4.41	-61.01
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1(F)F	REAL250004983250	0	31	0.0	-58.99	277.20	-0.54	-59.53
O=C([N-]S(=O)(=O)CC1CC1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004983251	0	38	0.0	-58.24	302.15	1.70	-56.54
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983252	0	38	0.0	-61.48	317.89	1.99	-59.49
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983253	0	40	0.0	-69.83	309.12	1.29	-68.54
CN1N=CC(N)=C1CCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983254	0	36	-1.0	-48.05	316.92	-0.12	-48.17
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983255	0	37	0.0	-54.63	302.18	1.31	-53.32
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004983256	0	37	0.0	-90.20	323.66	-0.32	-90.52
N#CC1C[NH2+]CC12CC(C(=O)[N-]S(=O)(=O)CC1CC1)C2	REAL250004983257	0	39	0.0	-58.66	320.21	1.62	-57.04
O=C([N-]S(=O)(=O)CC1CC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004983258	0	35	0.0	-72.70	288.74	1.56	-71.14
[NH3+]C1CCCN2N=C(C(=O)[N-]S(=O)(=O)CC3CC3)C=C12	REAL250004983259	0	38	0.0	-83.92	321.07	-0.45	-84.37
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004983260	0	35	0.0	-60.07	280.77	0.84	-59.23
O=C([N-]S(=O)(=O)CC1CC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004983261	0	35	0.0	-48.25	287.40	1.57	-46.68
[NH3+]CCC1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004983262	0	33	0.0	-86.87	306.13	-1.31	-88.18
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983263	0	30	-1.0	-55.28	272.64	0.89	-54.39
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004983264	0	30	-1.0	-56.00	272.52	0.90	-55.10
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004983265	0	34	0.0	-87.78	298.37	1.06	-86.72
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983266	0	36	-1.0	-49.68	313.72	1.42	-48.26
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983267	0	30	-1.0	-50.84	267.32	1.18	-49.66
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1CC2=CC=CC=C2CN1	REAL250004983268	0	37	-1.0	-50.60	316.24	1.78	-48.82
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004983268	1	38	0.0	-40.26	318.54	3.12	-37.14
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983269	0	39	0.0	-44.19	308.59	1.84	-42.35
N[C@H](C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1	REAL250004983270	0	33	-1.0	-48.44	292.25	0.66	-47.78
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CC1)CC1=CC=CC=C1	REAL250004983271	0	40	0.0	-43.27	334.32	2.59	-40.68
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983272	0	39	0.0	-76.37	325.35	1.11	-75.26
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1	REAL250004983273	0	37	0.0	-41.10	313.11	1.84	-39.26
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983274	0	34	0.0	-77.54	298.37	1.05	-76.49
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1N	REAL250004983275	0	33	-1.0	-55.88	290.41	1.66	-54.22
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC=C1N	REAL250004983276	0	33	-1.0	-56.97	290.30	1.67	-55.30
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004983277	0	33	-1.0	-51.25	295.02	1.48	-49.77
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983278	0	33	-1.0	-51.29	295.03	1.47	-49.82
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CC1	REAL250004983279	0	37	0.0	-64.07	298.11	1.45	-62.62
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2NCCC2=C1	REAL250004983280	0	34	-1.0	-56.52	297.52	2.21	-54.31
O=C([N-]S(=O)(=O)CC1CC1)C1CC12CC[NH2+]CC2	REAL250004983281	0	38	0.0	-64.77	308.63	2.03	-62.74
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CC1	REAL250004983282	0	36	0.0	-63.68	293.85	-1.39	-65.07
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983283	0	37	0.0	-60.33	294.53	0.22	-60.11
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)CC1CC1	REAL250004983284	0	33	-1.0	-46.67	292.82	1.90	-44.77
COC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]CC1	REAL250004983285	0	38	0.0	-52.59	299.33	-0.47	-53.06
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983286	0	33	-1.0	-50.18	299.02	-0.35	-50.53
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983286	1	34	0.0	-48.17	302.11	-0.02	-48.19
N[C@@H](C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1	REAL250004983287	0	33	-1.0	-50.98	292.28	0.66	-50.32
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983288	0	33	-1.0	-46.65	300.97	-0.33	-46.98
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983288	1	34	0.0	-48.18	302.11	-0.02	-48.20
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983289	0	40	0.0	-68.98	320.37	2.16	-66.82
O=C([N-]S(=O)(=O)CC1CC1)C1NCCC2=CC=CC=C21	REAL250004983290	0	37	-1.0	-53.35	312.04	2.12	-51.23
O=C([N-]S(=O)(=O)CC1CC1)C1[NH2+]CCC2=CC=CC=C21	REAL250004983290	1	38	0.0	-43.18	312.62	3.68	-39.50
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983291	0	36	-1.0	-49.65	313.72	1.42	-48.23
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CC1	REAL250004983292	0	40	0.0	-71.71	320.54	2.19	-69.52
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983293	0	38	0.0	-70.96	314.67	1.10	-69.86
O=C([N-]S(=O)(=O)CC1CC1)C1CSCN1	REAL250004983294	0	28	-1.0	-44.15	260.02	-1.40	-45.55
O=C([N-]S(=O)(=O)CC1CC1)C1CSC[NH2+]1	REAL250004983294	1	29	0.0	-39.44	261.35	0.02	-39.42
COCCC(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983295	0	33	-1.0	-50.26	287.96	-2.52	-52.78
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983295	1	34	0.0	-47.41	291.04	-2.19	-49.60
NC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1	REAL250004983296	0	33	-1.0	-48.49	292.27	0.65	-47.84
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983297	0	37	0.0	-66.66	298.10	1.44	-65.22
[NH3+]CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1	REAL250004983298	0	37	0.0	-52.63	311.52	2.22	-50.41
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]CC1	REAL250004983299	0	37	0.0	-54.52	294.17	1.14	-53.38
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC[NH2+]C1	REAL250004983300	0	37	0.0	-44.33	294.13	1.36	-42.97
CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]C1	REAL250004983301	0	37	0.0	-51.00	295.57	1.75	-49.25
NC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983302	0	30	-1.0	-54.50	285.16	1.36	-53.14
[NH3+]C(CCC(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CC=C1	REAL250004983303	0	40	0.0	-66.13	335.42	2.55	-63.58
NC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC=C1F	REAL250004983304	0	30	-1.0	-49.49	278.08	1.00	-48.49
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983305	0	37	0.0	-77.98	301.05	0.42	-77.56
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983306	0	37	0.0	-60.09	294.52	0.22	-59.87
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004983307	0	29	-1.0	-52.40	267.51	-0.02	-52.42
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983308	0	35	0.0	-40.51	289.47	-0.67	-41.18
O=C(CC1COCCN1)[N-]S(=O)(=O)CC1CC1	REAL250004983308	1	34	-1.0	-51.22	288.91	-1.77	-52.99
NC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)S1	REAL250004983309	0	26	-1.0	-52.76	258.95	-0.95	-53.71
NCC1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004983310	0	29	-1.0	-54.66	281.15	-2.46	-57.12
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004983310	1	30	0.0	-81.58	284.62	-2.06	-83.64
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)CC1CC1	REAL250004983311	0	29	-1.0	-47.69	276.99	-0.76	-48.45
NC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2=CC=CC=C2C1	REAL250004983312	0	37	-1.0	-51.42	316.50	1.78	-49.64
COC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983313	0	37	-1.0	-51.66	320.09	0.07	-51.59
CS(=O)(=O)CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983314	0	35	-1.0	-62.36	317.92	-4.05	-66.41
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1CC1)CC1=CC=CC=C1	REAL250004983315	0	40	0.0	-43.17	334.31	2.59	-40.58
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)SC(N)=N1	REAL250004983316	0	29	-1.0	-52.28	276.01	-0.38	-52.66
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983317	0	37	0.0	-43.80	319.70	0.82	-42.98
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(Cl)=C1	REAL250004983318	0	30	-1.0	-55.14	285.04	1.37	-53.77
C=CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC[NH2+]1	REAL250004983319	0	38	0.0	-46.66	310.84	2.53	-44.13
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2CC2)CCCCC1	REAL250004983320	0	43	0.0	-51.31	320.55	1.47	-49.84
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)CC1CC1	REAL250004983321	0	34	-1.0	-59.70	295.69	-1.87	-61.57
O=C([N-]S(=O)(=O)CC1CC1)C1CCCCC[NH2+]1	REAL250004983322	0	37	0.0	-39.30	292.44	1.43	-37.87
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(O)=C1	REAL250004983323	0	31	-1.0	-57.43	281.28	-0.72	-58.15
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC2=C1CCCN2	REAL250004983324	0	37	-1.0	-56.16	309.96	2.93	-53.23
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004983325	0	31	0.0	-81.01	281.30	-0.85	-81.86
NCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004983325	1	30	-1.0	-52.73	277.84	-1.25	-53.98
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CC2=CC=CC=C21	REAL250004983326	0	38	0.0	-60.65	312.58	3.35	-57.30
O=C([N-]S(=O)(=O)CC1CC1)C12CCC(CC1)[NH2+]2	REAL250004983327	0	35	0.0	-47.01	286.97	0.94	-46.07
O=C([N-]S(=O)(=O)CC1CC1)C1(F)CC[NH2+]C1	REAL250004983328	0	31	0.0	-55.66	267.72	0.00	-55.66
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983329	0	36	0.0	-61.88	293.41	-1.69	-63.57
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)CC1CC1	REAL250004983330	0	38	0.0	-42.76	317.31	0.48	-42.28
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983331	0	40	0.0	-62.16	331.14	-2.17	-64.33
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CC1)CC1=CC=CC=C1	REAL250004983332	0	40	0.0	-43.23	334.30	2.59	-40.64
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983333	0	30	-1.0	-45.62	273.70	1.25	-44.37
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C([NH3+])C1=CC=CC=C1	REAL250004983334	0	40	0.0	-40.12	324.11	2.34	-37.78
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2CC[NH2+]CC2=C1	REAL250004983335	0	38	0.0	-79.89	318.52	3.09	-76.80
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC2=C1CC[NH2+]C2	REAL250004983336	0	38	0.0	-71.64	312.91	3.04	-68.60
NC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983337	0	42	-1.0	-46.27	336.60	1.63	-44.64
[NH3+]C(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983337	1	43	0.0	-44.83	337.65	1.90	-42.93
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983338	0	36	-1.0	-47.06	304.21	1.79	-45.27
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004983339	0	36	-1.0	-51.36	313.66	1.34	-50.02
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CC12CC2	REAL250004983340	0	35	0.0	-60.10	292.39	1.12	-58.98
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983341	0	29	-1.0	-43.84	268.59	-1.30	-45.14
O=C([N-]S(=O)(=O)CC1CC1)C1CC12CC[NH2+]C2	REAL250004983342	0	35	0.0	-66.06	291.50	1.36	-64.70
NC1=NC=C(CCC(=O)[N-]S(=O)(=O)CC2CC2)S1	REAL250004983343	0	32	-1.0	-49.30	301.39	0.59	-48.71
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CCC1(F)F	REAL250004983344	0	34	0.0	-72.01	289.52	0.83	-71.18
O=C([N-]S(=O)(=O)CC1CC1)C1([NH2+]C2CC2)CCC1	REAL250004983345	0	38	0.0	-48.13	307.41	3.05	-45.08
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004983346	0	32	0.0	-70.15	288.71	-1.74	-71.89
NCC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004983346	1	31	-1.0	-46.83	285.24	-2.14	-48.97
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983347	0	30	-1.0	-48.97	272.83	-0.15	-49.12
CN1N=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1N	REAL250004983348	0	30	-1.0	-59.11	276.02	-0.67	-59.78
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983349	0	33	-1.0	-53.92	288.65	1.51	-52.41
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983350	0	42	0.0	-39.70	326.74	2.47	-37.23
CNC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CN(C)N=C1	REAL250004983351	0	36	-1.0	-56.08	319.45	-0.74	-56.82
C[NH2+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CN(C)N=C1	REAL250004983351	1	37	0.0	-45.55	318.26	0.47	-45.08
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983352	0	38	0.0	-61.99	312.24	-0.29	-62.28
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983353	0	38	-1.0	-46.28	313.24	0.39	-45.89
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983353	1	39	0.0	-44.50	314.26	0.66	-43.84
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983354	0	34	-1.0	-51.11	306.62	-1.45	-52.56
NC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CSC=N1	REAL250004983355	0	29	-1.0	-52.39	279.91	-2.43	-54.82
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC1CC1	REAL250004983356	0	35	0.0	-69.89	292.39	0.02	-69.87
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983357	0	37	0.0	-57.61	296.80	1.32	-56.29
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=N1	REAL250004983358	0	33	0.0	-85.53	297.92	-2.55	-88.08
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004983359	0	29	-1.0	-56.82	268.55	-0.13	-56.95
O=C(CC1[NH2+]CC2=CC=CC=C21)[N-]S(=O)(=O)CC1CC1	REAL250004983360	0	38	0.0	-38.40	319.84	3.01	-35.39
COC1=CC=CC(C(N)C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983361	0	37	-1.0	-51.81	321.77	-0.05	-51.86
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)C[NH2+]CCO1	REAL250004983362	0	35	0.0	-45.79	286.52	-0.79	-46.58
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CNCCO1	REAL250004983362	1	34	-1.0	-46.82	283.42	-2.15	-48.97
O=C([N-]S(=O)(=O)CC1CC1)C1CNC2=CC=CC=C21	REAL250004983363	0	34	-1.0	-52.10	296.96	1.90	-50.20
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983364	0	37	0.0	-66.35	304.30	1.53	-64.82
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2C[NH2+]CC2=C1	REAL250004983365	0	35	0.0	-82.48	301.46	2.33	-80.15
NC1=CN=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004983366	0	28	-1.0	-55.02	263.27	-2.00	-57.02
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983367	0	36	-1.0	-49.02	310.09	0.53	-48.49
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983367	1	37	0.0	-44.96	313.18	0.86	-44.10
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983368	0	39	0.0	-40.61	305.02	0.58	-40.03
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC1	REAL250004983369	0	37	0.0	-55.63	294.10	1.23	-54.40
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983370	0	33	-1.0	-49.52	291.63	1.57	-47.95
O=C(COCC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983371	0	41	0.0	-74.69	336.10	1.80	-72.89
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2CCNC2=C1	REAL250004983372	0	34	-1.0	-56.79	297.53	2.20	-54.59
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC[NH2+]1	REAL250004983373	0	37	0.0	-49.29	293.18	1.53	-47.76
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=C1	REAL250004983374	0	29	-1.0	-58.33	268.41	-0.99	-59.32
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983375	0	34	0.0	-43.71	289.82	1.10	-42.61
O=C([N-]S(=O)(=O)CC1CC1)C1CCC[NH2+]CC1	REAL250004983376	0	37	0.0	-70.51	291.69	1.22	-69.29
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983377	0	37	0.0	-41.25	301.74	1.55	-39.70
O=C([N-]S(=O)(=O)CC1CC1)C1CCCC[NH2+]C1	REAL250004983378	0	37	0.0	-55.43	291.46	1.29	-54.14
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC=N1	REAL250004983379	0	33	0.0	-69.22	293.70	-0.78	-70.00
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC=N1	REAL250004983379	1	32	-1.0	-51.14	290.24	-1.19	-52.33
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=N1	REAL250004983380	0	36	0.0	-85.06	319.42	-1.79	-86.85
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004983381	0	37	0.0	-86.48	316.08	1.78	-84.70
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC2=C1CCN2	REAL250004983382	0	34	-1.0	-55.32	295.48	2.15	-53.17
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CC2)N=C1	REAL250004983383	0	32	-1.0	-57.27	288.52	-0.15	-57.42
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983384	0	33	-1.0	-55.48	292.55	1.81	-53.67
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983385	0	38	-1.0	-46.10	316.80	0.50	-45.60
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983385	1	39	0.0	-45.39	317.94	0.81	-44.58
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983386	0	37	0.0	-63.90	301.81	0.47	-63.43
O=C([N-]S(=O)(=O)CC1CC1)C1CC2CCC1[NH2+]C2	REAL250004983387	0	38	0.0	-61.85	296.96	1.59	-60.26
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983388	0	39	0.0	-40.61	305.02	0.59	-40.02
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983389	0	40	0.0	-39.53	322.08	2.08	-37.45
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1CSCN1	REAL250004983390	0	28	-1.0	-46.67	261.09	-1.23	-47.90
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1CSC[NH2+]1	REAL250004983390	1	29	0.0	-40.20	263.52	0.04	-40.16
O=C([N-]S(=O)(=O)CC1CC1)C1(C2CC[NH2+]CC2)CC1	REAL250004983391	0	41	0.0	-72.84	323.48	2.69	-70.15
CC1CCC(N)(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983392	0	36	-1.0	-48.90	297.93	0.26	-48.64
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983392	1	37	0.0	-52.51	299.97	0.41	-52.10
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983393	0	39	-1.0	-51.97	309.33	0.89	-51.08
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983393	1	40	0.0	-51.40	309.81	1.16	-50.24
O=C([N-]S(=O)(=O)CC1CC1)C1NOC2CCCC21	REAL250004983394	0	35	-1.0	-50.41	294.97	0.08	-50.33
NC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCOC1	REAL250004983395	0	34	-1.0	-48.03	289.37	-2.16	-50.19
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCOC1	REAL250004983395	1	35	0.0	-45.75	292.09	-1.85	-47.60
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(CC2(F)F)C[NH2+]1	REAL250004983396	0	35	0.0	-46.58	307.27	1.62	-44.96
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983397	0	39	0.0	-41.96	309.63	0.73	-41.23
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983398	0	40	0.0	-58.67	320.60	2.44	-56.23
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004983399	0	37	0.0	-90.03	319.88	1.84	-88.19
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983400	0	35	-1.0	-50.22	311.70	-0.75	-50.97
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983400	1	36	0.0	-54.93	312.83	-0.44	-55.37
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983401	0	32	-1.0	-45.98	289.80	-1.51	-47.49
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CC2)CCCC1	REAL250004983402	0	40	0.0	-64.37	320.16	1.25	-63.12
O=C([N-]S(=O)(=O)CC1CC1)C1NCCC2=C1C=CO2	REAL250004983403	0	34	-1.0	-52.45	296.04	-0.14	-52.59
O=C([N-]S(=O)(=O)CC1CC1)C1C2NCCOC21	REAL250004983404	0	32	-1.0	-49.02	268.53	-2.06	-51.08
O=C([N-]S(=O)(=O)CC1CC1)C1C2[NH2+]CCOC21	REAL250004983404	1	33	0.0	-58.36	280.35	-0.92	-59.28
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983405	0	34	0.0	-41.06	289.42	-2.09	-43.15
O=C([N-]S(=O)(=O)CC1CC1)C1C2CCC[NH2+]C21	REAL250004983406	0	35	0.0	-59.70	289.20	1.50	-58.20
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983407	0	36	0.0	-44.06	308.11	-0.37	-44.43
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983408	0	36	-1.0	-51.21	293.34	0.10	-51.11
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983408	1	37	0.0	-53.55	295.42	0.42	-53.13
CC1=NSC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1N	REAL250004983409	0	29	-1.0	-48.97	274.30	-0.73	-49.70
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983410	0	37	0.0	-55.08	295.16	0.91	-54.17
COC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004983411	0	37	-1.0	-50.73	321.75	-0.04	-50.77
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983412	0	33	0.0	-43.83	289.19	-2.33	-46.16
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983412	1	32	-1.0	-44.04	285.73	-2.72	-46.76
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983413	0	40	0.0	-62.12	305.45	1.48	-60.64
[NH3+]C1CCN2N=CC(C(=O)[N-]S(=O)(=O)CC3CC3)=C2C1	REAL250004983414	0	38	0.0	-77.94	319.89	-0.43	-78.37
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983415	0	33	0.0	-76.67	293.39	-0.76	-77.43
O=C([N-]S(=O)(=O)CC1CC1)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004983416	0	37	0.0	-71.25	320.84	-1.56	-72.81
O=C([N-]S(=O)(=O)CC1CC1)C1=COC([C@@H]2CCCN2)=N1	REAL250004983416	1	36	-1.0	-54.55	318.20	-2.88	-57.43
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983417	0	29	-1.0	-42.01	272.95	-0.99	-43.00
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)SC(CN)=N1	REAL250004983418	0	32	-1.0	-50.86	298.61	-1.65	-52.51
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)SC(C[NH3+])=N1	REAL250004983418	1	33	0.0	-78.50	302.07	-1.25	-79.75
[NH3+]CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCOC1	REAL250004983419	0	38	0.0	-58.04	307.45	-0.65	-58.69
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983420	0	40	0.0	-58.76	320.60	2.44	-56.32
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983421	0	39	-1.0	-47.46	310.83	0.59	-46.87
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983421	1	40	0.0	-52.53	319.00	0.91	-51.62
O=C([N-]S(=O)(=O)CC1CC1)C1CCC2C(N1)C2(F)F	REAL250004983422	0	34	-1.0	-49.80	294.59	0.41	-49.39
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3CC3)(C1)CO2	REAL250004983423	0	36	0.0	-75.19	304.75	-1.48	-76.67
COC1CC(N)(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983424	0	34	-1.0	-53.32	293.17	-2.00	-55.32
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983424	1	35	0.0	-49.41	296.01	-1.77	-51.18
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983425	0	40	0.0	-59.25	308.23	0.88	-58.37
O=C([N-]S(=O)(=O)CC1CC1)C(F)C1CCC[NH2+]CC1	REAL250004983426	0	40	0.0	-65.45	317.51	1.76	-63.69
[NH3+]CC(CC(=O)[N-]S(=O)(=O)CC1CC1)C1CCC1	REAL250004983427	0	40	0.0	-55.64	318.28	1.41	-54.23
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004983428	0	34	0.0	-63.02	293.11	0.76	-62.26
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983429	0	35	0.0	-76.15	293.14	-0.88	-77.03
O=C([N-]S(=O)(=O)CC1CC1)C1=C2C[NH2+]CCN2C=N1	REAL250004983430	0	35	0.0	-75.28	298.74	1.31	-73.97
O=C([N-]S(=O)(=O)CC1CC1)C1=C2CNCCN2C=N1	REAL250004983430	1	34	-1.0	-62.03	295.73	-0.02	-62.05
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983431	0	35	-1.0	-49.62	309.26	0.07	-49.55
CC1=CC=CN=C1CC(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983432	0	38	-1.0	-49.90	328.13	0.07	-49.83
NC(CCC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983433	0	38	-1.0	-47.46	332.53	0.47	-46.99
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CC12CCC2	REAL250004983434	0	38	0.0	-61.04	306.16	1.53	-59.51
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983435	0	37	0.0	-59.85	304.76	1.81	-58.04
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CC2)CCOCC1	REAL250004983436	0	41	0.0	-67.53	321.24	-0.83	-68.36
[NH3+][C@H]1CC[C@H](OCC(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983437	0	41	0.0	-82.35	335.36	0.75	-81.60
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983438	0	35	-1.0	-45.79	310.97	-0.32	-46.11
NC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC=N1	REAL250004983439	0	29	-1.0	-51.12	267.89	0.00	-51.12
NC(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983440	0	40	-1.0	-45.62	326.73	2.09	-43.53
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983440	1	41	0.0	-44.57	330.00	1.84	-42.73
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CC2)CCOC1	REAL250004983441	0	38	0.0	-63.88	311.44	-1.30	-65.18
C[C@@]1(CCC(=O)[N-]S(=O)(=O)CC2CC2)CCC[NH2+]1	REAL250004983442	0	40	0.0	-58.02	318.76	2.08	-55.94
CC1=NC=C2C(=N1)CNC2C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983443	0	35	-1.0	-46.89	308.52	-1.29	-48.18
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CC(OC)C1	REAL250004983444	0	38	0.0	-46.50	314.10	-0.07	-46.57
CC1(C)COCCC1(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983445	0	40	-1.0	-50.12	308.78	-1.01	-51.13
CC1(C)COCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983445	1	41	0.0	-49.45	309.36	-0.58	-50.03
N[C@]1(C(=O)[N-]S(=O)(=O)CC2CC2)CC[C@H](O)C1	REAL250004983446	0	34	-1.0	-50.62	287.15	-3.82	-54.44
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2CC2)CC[C@H](O)C1	REAL250004983446	1	35	0.0	-51.74	292.17	-3.51	-55.25
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2CC2)[NH2+]C1	REAL250004983447	0	40	0.0	-39.67	315.18	2.03	-37.64
O=C([N-]S(=O)(=O)CC1CC1)C12COC(C[NH2+]1)C2	REAL250004983448	0	33	0.0	-46.63	277.59	-1.29	-47.92
O=C([N-]S(=O)(=O)CC1CC1)C12COC(CN1)C2	REAL250004983448	1	32	-1.0	-49.40	275.38	-2.52	-51.92
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CCC12CCC2	REAL250004983449	0	41	0.0	-62.77	317.12	2.43	-60.34
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983450	0	40	0.0	-38.29	334.52	3.48	-34.81
N[C@@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983451	0	42	-1.0	-46.24	336.57	1.62	-44.62
[NH3+][C@@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983451	1	43	0.0	-44.97	337.97	1.91	-43.06
NC(CCC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983452	0	38	-1.0	-54.80	329.88	0.43	-54.37
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983453	0	32	-1.0	-46.40	290.97	0.29	-46.11
N[C@H](CCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983454	0	39	-1.0	-47.29	337.64	2.24	-45.05
N[C@@H](CCC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983455	0	39	-1.0	-47.32	337.64	2.24	-45.08
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CC2=CNN=C21	REAL250004983456	0	35	0.0	-66.50	297.71	-0.66	-67.16
O=C([N-]S(=O)(=O)CC1CC1)C1CNCC2=CNN=C21	REAL250004983456	1	34	-1.0	-56.89	294.66	-1.99	-58.88
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983457	0	38	0.0	-43.04	293.14	1.03	-42.01
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CC1)CC1CCCC1	REAL250004983458	0	43	0.0	-44.30	338.39	2.02	-42.28
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)SC=C1	REAL250004983459	0	31	0.0	-46.21	283.34	0.01	-46.20
NC(CC1CCCCO1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983460	0	40	-1.0	-47.61	330.44	-0.41	-48.02
[NH3+]C(CC1CCCCO1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983460	1	41	0.0	-39.30	329.80	0.41	-38.89
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983461	0	35	0.0	-69.94	297.91	0.38	-69.56
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004983462	0	38	0.0	-61.20	310.75	1.98	-59.22
O=C([N-]S(=O)(=O)CC1CC1)C12CC(C[NH2+]1)CCC2	REAL250004983463	0	38	0.0	-45.85	298.00	1.65	-44.20
CC1=C(C(N)C(=O)[N-]S(=O)(=O)CC2CC2)C=NN1C	REAL250004983464	0	36	-1.0	-53.32	313.41	-1.13	-54.45
CCN1N=CC(N)=C1C=CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983465	0	37	-1.0	-50.70	329.12	0.59	-50.11
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983466	0	38	0.0	-70.12	311.75	0.58	-69.54
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=CO1	REAL250004983467	0	31	0.0	-52.66	277.71	-0.96	-53.62
NCC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=CO1	REAL250004983467	1	30	-1.0	-50.26	274.24	-1.36	-51.62
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983468	0	41	0.0	-40.04	329.42	2.73	-37.31
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004983469	0	38	0.0	-40.72	304.30	1.94	-38.78
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CC1)C1CCCCC1	REAL250004983470	0	43	0.0	-40.98	330.33	2.09	-38.89
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983471	0	37	0.0	-48.82	294.98	1.27	-47.55
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983472	0	40	0.0	-72.48	312.25	1.27	-71.21
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983473	0	38	0.0	-39.40	313.93	2.26	-37.14
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983474	0	31	-1.0	-47.05	279.12	0.98	-46.07
NC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC(F)(F)C1	REAL250004983475	0	33	-1.0	-44.02	295.96	-0.11	-44.13
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC(F)(F)C1	REAL250004983475	1	34	0.0	-50.04	298.50	0.25	-49.79
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983476	0	34	-1.0	-45.87	293.11	-2.03	-47.90
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983476	1	35	0.0	-49.48	296.16	-1.80	-51.28
CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC[NH2+]CC1	REAL250004983477	0	41	0.0	-64.17	325.10	2.35	-61.82
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983478	0	36	-1.0	-52.35	314.82	-0.78	-53.13
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983479	0	37	-1.0	-46.64	307.01	-1.06	-47.70
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983479	1	38	0.0	-47.15	309.87	-1.04	-48.19
COC(=O)[C@@]1(N)C[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983480	0	36	-1.0	-49.85	314.31	-0.54	-50.39
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983480	1	37	0.0	-63.29	317.63	-0.30	-63.59
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983481	0	37	0.0	-43.08	290.60	1.47	-41.61
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CC2)CCSC1	REAL250004983482	0	35	0.0	-39.83	295.48	0.29	-39.54
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983483	0	37	0.0	-62.10	301.14	1.34	-60.76
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983484	0	31	0.0	-75.11	283.89	-0.66	-75.77
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983485	0	34	0.0	-41.61	288.29	1.00	-40.61
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC2CC2)C[NH2+]C1	REAL250004983486	0	35	0.0	-60.02	295.10	0.69	-59.33
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2C[NH2+]CCC2=C1	REAL250004983487	0	38	0.0	-86.21	318.53	3.10	-83.11
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983488	0	40	0.0	-60.82	315.79	1.72	-59.10
C=CC1(CC(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]CC1	REAL250004983489	0	41	0.0	-66.21	315.90	1.97	-64.24
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(CCCC2)C[NH2+]1	REAL250004983490	0	41	0.0	-41.89	323.62	2.37	-39.52
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C[NH2+]1	REAL250004983491	0	37	0.0	-47.04	295.14	1.40	-45.64
O=C(C[NH2+]CCC(F)(F)F)[N-]S(=O)(=O)CC1CC1	REAL250004983492	0	33	0.0	-46.24	300.86	1.27	-44.97
O=C(CNCCC(F)(F)F)[N-]S(=O)(=O)CC1CC1	REAL250004983492	1	32	-1.0	-46.16	297.86	-0.09	-46.25
O=C([N-]S(=O)(=O)CC1CC1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004983493	0	41	0.0	-43.04	320.79	2.49	-40.55
O=C([N-]S(=O)(=O)CC1CC1)C1CCC2(CCC2)C[NH2+]1	REAL250004983494	0	41	0.0	-39.75	325.12	2.67	-37.08
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)OC=C1	REAL250004983495	0	31	0.0	-49.93	276.08	-1.02	-50.95
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004983496	0	41	0.0	-63.73	333.67	2.77	-60.96
COC1NC(C(=O)[N-]S(=O)(=O)CC2CC2)CCC1F	REAL250004983497	0	37	-1.0	-47.11	314.47	-1.52	-48.63
NC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC2CCC1C2	REAL250004983498	0	40	-1.0	-50.77	315.38	1.54	-49.23
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC2CCC1C2	REAL250004983498	1	41	0.0	-46.87	319.04	1.76	-45.11
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CC2)[NH2+]C1	REAL250004983499	0	37	0.0	-40.21	301.74	1.53	-38.68
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983500	0	33	0.0	-52.59	293.58	-1.06	-53.65
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983500	1	32	-1.0	-48.99	290.31	-1.39	-50.38
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(CCC2)C[NH2+]1	REAL250004983501	0	38	0.0	-41.41	309.43	1.90	-39.51
CC1=CC(C(N)C(=O)[N-]S(=O)(=O)CC2CC2)=CC(C)=C1	REAL250004983502	0	39	-1.0	-49.63	335.11	1.97	-47.66
O=C([N-]S(=O)(=O)CC1CC1)C1(CF)CC[NH2+]C1	REAL250004983503	0	34	0.0	-53.64	286.22	0.82	-52.82
CN1N=CC2=C1CCNC2C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983504	0	37	-1.0	-57.02	318.39	-0.50	-57.52
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)[NH2+]C1	REAL250004983505	0	37	0.0	-45.52	294.21	1.31	-44.21
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983506	0	41	0.0	-55.41	316.66	2.18	-53.23
NC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC(C(F)F)C1	REAL250004983507	0	33	-1.0	-46.11	291.58	-0.17	-46.28
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CC(C(F)F)C1	REAL250004983507	1	34	0.0	-57.88	295.03	0.14	-57.74
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983508	0	34	0.0	-67.92	294.11	-1.85	-69.77
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983509	0	39	0.0	-48.01	330.42	0.39	-47.62
O=C([N-]S(=O)(=O)CC1CC1)C1[NH2+]CCC12CC2	REAL250004983510	0	35	0.0	-43.60	290.32	1.59	-42.01
O=C([N-]S(=O)(=O)CC1CC1)C1(C2=CC[NH2+]CC2)CC1	REAL250004983511	0	39	0.0	-71.85	323.80	2.62	-69.23
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983512	0	40	0.0	-82.15	319.32	1.17	-80.98
O=C([N-]S(=O)(=O)CC1CC1)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004983513	0	38	0.0	-78.21	318.69	1.85	-76.36
NC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCCCC1	REAL250004983514	0	39	-1.0	-48.45	301.53	1.41	-47.04
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCCCC1	REAL250004983514	1	40	0.0	-50.85	303.02	0.62	-50.23
CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC[NH2+]CC1	REAL250004983515	0	43	0.0	-53.11	326.23	2.25	-50.86
[NH3+]CC1(C2=NOC=C2C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983516	0	37	0.0	-52.60	323.31	0.26	-52.34
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004983517	0	38	0.0	-43.92	300.82	1.68	-42.24
NC1=CN(CC(=O)[N-]S(=O)(=O)CC2CC2)N=C1	REAL250004983518	0	30	-1.0	-54.96	275.78	-1.10	-56.06
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983519	0	35	0.0	-68.99	297.74	0.35	-68.64
NC(CC1=CC=CS1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983520	0	33	-1.0	-45.89	306.62	0.54	-45.35
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983521	0	37	0.0	-73.18	308.65	0.73	-72.45
C#CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]CC1	REAL250004983522	0	39	0.0	-56.46	315.84	2.65	-53.81
O=C([N-]S(=O)(=O)CC1CC1)C1CCS(=O)(=O)CN1	REAL250004983523	0	33	-1.0	-53.35	297.28	-4.30	-57.65
CN1C=C2C(=N1)CCNC2C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983524	0	37	-1.0	-51.34	317.67	-0.54	-51.88
NOC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983525	0	37	-1.0	-48.88	329.59	2.72	-46.16
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=C2NCCOC2=C1	REAL250004983526	0	35	-1.0	-58.95	306.28	1.10	-57.85
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)CC1CC1)C2	REAL250004983527	0	39	0.0	-75.17	320.76	-0.51	-75.68
NC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)SC(Cl)=C1	REAL250004983528	0	27	-1.0	-48.25	275.80	0.60	-47.65
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983529	0	32	-1.0	-44.35	287.32	-1.44	-45.79
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983529	1	33	0.0	-39.12	290.52	-1.11	-40.23
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)CC1CC1	REAL250004983530	0	41	0.0	-59.58	330.03	2.71	-56.87
NC1=CC=C2NC(C(=O)[N-]S(=O)(=O)CC3CC3)=CC2=C1	REAL250004983531	0	34	-1.0	-53.19	306.03	0.62	-52.57
CC(C1=CC=CC=C1)C(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983532	0	39	-1.0	-49.26	328.27	2.11	-47.15
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC12CCC2	REAL250004983533	0	38	0.0	-53.07	318.16	1.17	-51.90
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)[NH2+]1	REAL250004983534	0	37	0.0	-38.17	301.43	1.73	-36.44
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983535	0	38	0.0	-43.61	296.68	1.53	-42.08
O=C([N-]S(=O)(=O)CC1CC1)C12CC1CC[NH2+]CC2	REAL250004983536	0	38	0.0	-68.51	304.09	2.04	-66.47
NC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCCO1	REAL250004983537	0	37	-1.0	-52.86	306.72	-1.09	-53.95
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(C1)CCC[NH2+]2	REAL250004983538	0	38	0.0	-34.85	303.54	2.16	-32.69
[NH3+]CC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983539	0	40	0.0	-61.70	332.82	2.28	-59.42
NC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC2CC21	REAL250004983540	0	37	-1.0	-53.07	300.61	0.69	-52.38
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC2CC21	REAL250004983540	1	38	0.0	-51.09	304.08	0.96	-50.13
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250004983541	0	37	0.0	-77.83	320.75	1.64	-76.19
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983542	0	37	0.0	-68.58	301.04	0.40	-68.18
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983543	0	33	-1.0	-51.98	284.77	-2.41	-54.39
CN1C=C(CC(N)C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004983544	0	36	-1.0	-49.12	319.38	-0.80	-49.92
CC1(C)C[NH2+]CC(CC(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004983545	0	41	0.0	-72.58	327.40	1.33	-71.25
CC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC[NH2+]C1	REAL250004983546	0	37	0.0	-66.04	300.89	1.21	-64.83
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983547	0	37	0.0	-42.25	302.75	1.19	-41.06
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983548	0	37	0.0	-41.22	302.84	1.27	-39.95
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCO1	REAL250004983549	0	35	0.0	-49.42	289.83	-1.41	-50.83
O=C([N-]S(=O)(=O)CC1CC1)C1(C2=CC[NH2+]CC2)CCC1	REAL250004983550	0	42	0.0	-72.17	336.48	3.06	-69.11
O=C([N-]S(=O)(=O)CC1CC1)C1=NOC2=C1C[NH2+]CC2	REAL250004983551	0	34	0.0	-70.50	294.59	0.49	-70.01
O=C([N-]S(=O)(=O)CC1CC1)C1=NOC2=C1CNCC2	REAL250004983551	1	33	-1.0	-54.75	291.48	-0.88	-55.63
CC1(C)[NH2+]CCC1C(F)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983552	0	40	0.0	-58.68	318.66	1.72	-56.96
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983553	0	39	0.0	-56.52	310.04	1.08	-55.44
CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCC[NH2+]1	REAL250004983554	0	40	0.0	-58.60	312.31	2.02	-56.58
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(CCC2)CC[NH2+]1	REAL250004983555	0	41	0.0	-40.94	325.46	2.63	-38.31
NC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCC1	REAL250004983556	0	36	-1.0	-46.77	297.70	0.49	-46.28
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCC1	REAL250004983556	1	37	0.0	-48.17	296.04	0.81	-47.36
O=C([N-]S(=O)(=O)CC1CC1)C1(F)C[NH2+]CC12CCC2	REAL250004983557	0	38	0.0	-60.24	309.95	1.64	-58.60
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983558	0	39	-1.0	-46.75	322.82	0.82	-45.93
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983558	1	40	0.0	-46.07	325.54	1.17	-44.90
NC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC2(CCC2)C1	REAL250004983559	0	40	-1.0	-46.86	331.61	1.58	-45.28
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC2(CCC2)C1	REAL250004983559	1	41	0.0	-48.83	327.97	2.03	-46.80
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983560	0	41	0.0	-86.78	322.16	1.35	-85.43
O=C([N-]S(=O)(=O)CC1CC1)C1CCNC2C1C2(F)F	REAL250004983561	0	34	-1.0	-56.44	294.95	0.32	-56.12
CC(N)(C(=O)[N-]S(=O)(=O)CC1CC1)C(F)(F)F	REAL250004983562	0	29	-1.0	-44.62	270.25	-1.34	-45.96
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2(CCC2)C1	REAL250004983563	0	41	0.0	-57.39	330.71	1.56	-55.83
O=C([N-]S(=O)(=O)CC1CC1)C1(CF)CC[NH2+]CC1	REAL250004983564	0	37	0.0	-49.02	298.95	1.18	-47.84
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)CC3CC3)(CC1)CC2	REAL250004983565	0	41	0.0	-83.78	321.02	1.11	-82.67
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CC2CC2)=N1	REAL250004983566	0	30	-1.0	-58.13	273.81	-1.28	-59.41
O=C([N-]S(=O)(=O)CC1CC1)C1[NH2+]CCC12CCC2	REAL250004983567	0	38	0.0	-44.53	305.50	1.77	-42.76
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2CC2)CC[C@@H]([NH3+])C1	REAL250004983568	0	37	0.0	-71.26	301.04	0.28	-70.98
O=C([N-]S(=O)(=O)CC1CC1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004983569	0	39	0.0	-71.40	308.07	2.44	-68.96
O=C([N-]S(=O)(=O)CC1CC1)C1CCC2=CC=CC=C2N1	REAL250004983570	0	37	-1.0	-48.90	315.68	2.92	-45.98
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983571	0	39	-1.0	-46.81	332.04	-0.78	-47.59
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983571	1	40	0.0	-47.31	333.17	-0.47	-47.78
CCOCCC(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983572	0	36	-1.0	-46.84	311.77	-1.53	-48.37
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983572	1	37	0.0	-47.37	312.90	-1.22	-48.59
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983573	0	37	0.0	-42.22	302.72	1.21	-41.01
NC(CC1CCOCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983574	0	40	-1.0	-46.36	325.48	-0.19	-46.55
[NH3+]C(CC1CCOCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983574	1	41	0.0	-47.77	328.78	-0.48	-48.25
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CC2)CS(=O)(=O)C1	REAL250004983575	0	34	0.0	-57.91	294.82	-4.16	-62.07
NC1(CC(=O)[N-]S(=O)(=O)CC2CC2)CS(=O)(=O)C1	REAL250004983575	1	33	-1.0	-50.00	296.57	-4.42	-54.42
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)CO1	REAL250004983576	0	35	0.0	-69.32	294.72	-1.84	-71.16
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983577	0	37	0.0	-50.71	298.05	1.43	-49.28
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983578	0	38	-1.0	-50.92	304.62	0.47	-50.45
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983578	1	39	0.0	-42.89	306.73	0.77	-42.12
COC1=CC=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983579	0	38	0.0	-88.28	325.69	1.45	-86.83
O=C([N-]S(=O)(=O)CC1CC1)C1CNCC(F)(F)C1	REAL250004983580	0	33	-1.0	-46.13	288.76	-0.45	-46.58
O=C([N-]S(=O)(=O)CC1CC1)C1CC(F)(F)CC[NH2+]1	REAL250004983581	0	34	0.0	-43.53	292.36	1.07	-42.46
O=C([N-]S(=O)(=O)CC1CC1)C1CC(F)(F)CCN1	REAL250004983581	1	33	-1.0	-46.98	289.22	-0.21	-47.19
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2CCC1C2	REAL250004983582	0	41	0.0	-54.74	315.71	1.14	-53.60
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983583	0	37	0.0	-68.54	301.05	0.40	-68.14
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983584	0	38	0.0	-78.37	312.34	-1.28	-79.65
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CC12CCCC2	REAL250004983585	0	41	0.0	-60.86	318.75	2.02	-58.84
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983586	0	33	-1.0	-46.99	294.87	-1.81	-48.80
CN1N=C(C(=O)[N-]S(=O)(=O)CC2CC2)C2=C1CC[NH2+]C2	REAL250004983587	0	38	0.0	-71.78	320.49	0.62	-71.16
[NH3+]CC1=CC=CC(OCC(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983588	0	38	0.0	-79.26	329.67	1.43	-77.83
O=C([N-]S(=O)(=O)CC1CC1)C(F)C1CC[NH2+]CC1	REAL250004983589	0	37	0.0	-62.94	302.21	1.47	-61.47
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983590	0	40	0.0	-77.90	310.66	0.84	-77.06
[NH3+]C1CCCN(CC(=O)[N-]S(=O)(=O)CC2CC2)C1=O	REAL250004983591	0	38	0.0	-71.97	318.33	-0.81	-72.78
O=C([N-]S(=O)(=O)CC1CC1)C1CCNC2=CC=CC=C21	REAL250004983592	0	37	-1.0	-52.35	309.25	3.30	-49.05
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983593	0	36	-1.0	-52.21	302.82	1.52	-50.69
NC1=CN=C(C(=O)[N-]S(=O)(=O)CC2CC2)C(Cl)=C1	REAL250004983594	0	29	-1.0	-57.52	280.95	-0.53	-58.05
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983595	0	33	0.0	-83.26	294.30	-0.85	-84.11
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=CC2=C1C[NH2+]CC2	REAL250004983596	0	38	0.0	-55.64	312.81	3.00	-52.64
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983597	0	40	0.0	-52.67	332.94	2.90	-49.77
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983598	0	41	0.0	-58.93	307.13	1.58	-57.35
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC3CC3)C[C@@H]2O1	REAL250004983599	0	39	0.0	-39.74	316.63	0.39	-39.35
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=NO1	REAL250004983600	0	29	-1.0	-53.64	272.33	-2.02	-55.66
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=NO1	REAL250004983600	1	30	0.0	-83.44	275.80	-1.61	-85.05
N[C@]1(C(=O)[N-]S(=O)(=O)CC2CC2)C[C@@H]2CC[C@@H](C2)C1	REAL250004983601	0	40	-1.0	-48.43	306.64	2.14	-46.29
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2CC2)C[C@@H]2CC[C@@H](C2)C1	REAL250004983601	1	41	0.0	-46.60	311.25	1.69	-44.91
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983602	0	40	0.0	-53.57	319.28	0.67	-52.90
O=C([N-]S(=O)(=O)CC1CC1)C1(C2CC2)CC[NH2+]C1	REAL250004983603	0	38	0.0	-60.91	303.38	2.12	-58.79
NC1=CC=C(C2(C(=O)[N-]S(=O)(=O)CC3CC3)CC2)C=C1	REAL250004983604	0	37	-1.0	-52.89	316.10	3.32	-49.57
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983605	0	38	0.0	-71.44	307.06	-0.12	-71.56
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983606	0	38	0.0	-42.85	293.05	1.07	-41.78
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(C1)CC[NH2+]CC2	REAL250004983607	0	41	0.0	-75.23	325.17	2.47	-72.76
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CC2=CC=NN2C1	REAL250004983608	0	38	0.0	-60.03	315.83	0.53	-59.50
O=C([N-]S(=O)(=O)CC1CC1)C1[NH2+]CCC1C1CC1	REAL250004983609	0	38	0.0	-46.10	309.42	2.10	-44.00
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983610	0	33	-1.0	-47.17	292.07	-0.24	-47.41
NC(CC1=CSC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983611	0	33	-1.0	-48.56	303.91	0.37	-48.19
NC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2CCC(C2)C1	REAL250004983612	0	40	-1.0	-48.48	306.79	2.12	-46.36
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2CCC(C2)C1	REAL250004983612	1	41	0.0	-46.48	311.25	1.69	-44.79
N#CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCNC1	REAL250004983613	0	34	-1.0	-46.35	294.43	-0.51	-46.86
N#CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC[NH2+]C1	REAL250004983613	1	35	0.0	-55.38	296.24	0.67	-54.71
NC1=C(F)C=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1F	REAL250004983614	0	30	-1.0	-52.54	281.67	1.07	-51.47
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004983615	0	37	0.0	-70.08	322.86	-0.22	-70.30
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC(C)=C1C[NH3+]	REAL250004983616	0	40	0.0	-90.01	331.44	2.10	-87.91
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983617	0	38	0.0	-48.18	306.60	-0.32	-48.50
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)CC2CC2)CO1	REAL250004983618	0	38	0.0	-72.89	313.84	-1.13	-74.02
[NH3+]CC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983619	0	40	0.0	-50.19	331.86	2.94	-47.25
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983620	0	39	0.0	-42.32	313.62	0.86	-41.46
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004983621	0	35	0.0	-48.84	286.78	-0.04	-48.88
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004983621	1	34	-1.0	-47.21	283.71	-1.37	-48.58
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983622	0	31	0.0	-69.74	280.04	-2.72	-72.46
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=NN1	REAL250004983622	1	31	0.0	-86.02	279.95	-2.72	-88.74
NCC1=NNC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250004983622	1	30	-1.0	-47.83	276.58	-3.13	-50.96
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983623	0	37	0.0	-38.38	298.40	1.73	-36.65
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004983624	0	38	0.0	-69.11	304.24	1.62	-67.49
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CC1	REAL250004983625	0	37	0.0	-38.28	298.38	1.73	-36.55
CC12CC(C(=O)[N-]S(=O)(=O)CC3CC3)(C1)[NH2+]C2	REAL250004983626	0	35	0.0	-48.58	293.80	0.96	-47.62
NC(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=NS1	REAL250004983627	0	29	-1.0	-46.98	279.22	-1.56	-48.54
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983628	0	39	0.0	-43.52	313.49	0.71	-42.81
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CC1	REAL250004983629	0	37	0.0	-66.66	298.10	1.43	-65.23
O=C([N-]S(=O)(=O)CC1CC1)C1(C2CCC2)CC[NH2+]C1	REAL250004983630	0	41	0.0	-61.78	318.94	2.52	-59.26
NC(CCC(F)(F)F)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983631	0	32	-1.0	-48.95	293.92	-0.43	-49.38
[NH3+]C(CCC(F)(F)F)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983631	1	33	0.0	-51.02	297.00	-0.10	-51.12
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=C(CN)S1	REAL250004983632	0	32	-1.0	-56.70	298.20	-1.71	-58.41
CC1=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=C(C[NH3+])S1	REAL250004983632	1	33	0.0	-80.60	301.66	-1.31	-81.91
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1CC1)C[NH2+]C2	REAL250004983633	0	35	0.0	-67.18	290.95	1.26	-65.92
CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C1=CC[NH2+]C1	REAL250004983634	0	38	0.0	-57.10	311.30	1.60	-55.50
CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC[NH2+]C1	REAL250004983635	0	40	0.0	-43.23	306.29	2.56	-40.67
O=C([N-]S(=O)(=O)CC1CC1)C1(C2CCC[NH2+]2)CC1	REAL250004983636	0	38	0.0	-61.20	307.97	2.58	-58.62
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983637	0	35	0.0	-44.72	281.38	-1.92	-46.64
CC(C)(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC[NH2+]C1	REAL250004983638	0	40	0.0	-67.73	311.99	1.56	-66.17
NC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC=CCC1	REAL250004983639	0	37	-1.0	-51.26	303.43	0.85	-50.41
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC=CCC1	REAL250004983639	1	38	0.0	-46.74	307.25	1.48	-45.26
NC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCSCC1	REAL250004983640	0	34	-1.0	-44.98	284.63	1.16	-43.82
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CC2)CCSCC1	REAL250004983640	1	35	0.0	-44.24	287.47	1.44	-42.80
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC2=CC=CC=C2N1	REAL250004983641	0	37	-1.0	-50.32	317.18	2.76	-47.56
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC3CC3)(C1)OC2	REAL250004983642	0	33	0.0	-74.72	283.92	-2.42	-77.14
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983643	0	33	-1.0	-47.29	299.65	-0.24	-47.53
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1F	REAL250004983644	0	30	-1.0	-59.21	276.25	0.98	-58.23
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(C1)CC[NH2+]C2	REAL250004983645	0	38	0.0	-70.61	310.48	1.84	-68.77
O=C([N-]S(=O)(=O)CC1CC1)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004983646	0	41	0.0	-59.24	316.96	2.45	-56.79
[NH3+]CC1=NC(CC(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004983647	0	33	0.0	-64.14	304.78	-1.15	-65.29
NCC1=NC(CC(=O)[N-]S(=O)(=O)CC2CC2)=CS1	REAL250004983647	1	32	-1.0	-57.26	301.32	-1.56	-58.82
NCC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)S1	REAL250004983648	0	29	-1.0	-50.45	281.60	-2.23	-52.68
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CC2)S1	REAL250004983648	1	30	0.0	-78.96	285.06	-1.83	-80.79
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983649	0	34	0.0	-69.95	297.84	-0.87	-70.82
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983649	1	33	-1.0	-49.60	294.38	-1.27	-50.87
[NH3+]CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983650	0	43	0.0	-55.58	336.99	2.55	-53.03
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983651	0	42	0.0	-53.28	326.46	0.94	-52.34
CCOCC(N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983652	0	33	-1.0	-45.25	291.07	-2.35	-47.60
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983653	0	33	-1.0	-52.73	295.90	-1.05	-53.78
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983653	1	33	-1.0	-50.42	293.13	-1.13	-51.55
O=C(COCC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CC1	REAL250004983654	0	41	0.0	-72.05	336.11	1.81	-70.24
CS(=O)(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983655	0	35	-1.0	-57.76	319.87	-4.00	-61.76
O=C([N-]S(=O)(=O)CC1CC1)C1CC2(C1)CCC[NH2+]C2	REAL250004983656	0	41	0.0	-73.91	324.84	2.50	-71.41
CC1(CC(=O)[N-]S(=O)(=O)CC2CC2)CC[NH2+]C1	REAL250004983657	0	37	0.0	-55.14	296.45	1.06	-54.08
O=C([N-]S(=O)(=O)CC1CC1)C1CC1C1CCC[NH2+]C1	REAL250004983658	0	41	0.0	-73.63	332.35	2.88	-70.75
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983659	0	33	0.0	-61.71	283.20	-0.67	-62.38
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=NO1	REAL250004983660	0	33	0.0	-86.67	297.31	-0.85	-87.52
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CC1)C1=CC=CN=C1	REAL250004983661	0	36	0.0	-42.65	308.02	0.04	-42.61
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983662	0	35	0.0	-58.20	288.30	0.05	-58.15
CN1N=C2CC[NH2+]CC2=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983663	0	38	0.0	-59.07	316.09	1.16	-57.91
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004983664	0	35	0.0	-71.94	287.49	1.13	-70.81
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CC2)CO1	REAL250004983665	0	35	0.0	-68.04	293.62	-1.88	-69.92
CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC([NH3+])CCO1	REAL250004983666	0	38	0.0	-60.18	306.55	-1.25	-61.43
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)CC3CC3)C[C@H]12	REAL250004983667	0	38	0.0	-73.53	301.78	1.01	-72.52
O=C([N-]S(=O)(=O)CC1CC1)C1=CC[NH2+]CCC1	REAL250004983668	0	35	0.0	-69.94	286.62	1.46	-68.48
O=C([N-]S(=O)(=O)CC1CC1)C1CC[NH2+]C12CCC2	REAL250004983669	0	38	0.0	-56.56	303.49	1.70	-54.86
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983670	0	35	0.0	-69.50	294.71	0.58	-68.92
CC1(C)C[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983671	0	43	0.0	-63.85	325.20	2.25	-61.60
[NH3+]CC12C3C4C1C1C2C3C41C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983672	0	38	0.0	-93.68	316.42	2.17	-91.51
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004983673	0	36	0.0	-52.60	291.63	-0.84	-53.44
O=C(C[C@@H]1CC2=CC=CC=C2N1)[N-]S(=O)(=O)CC1CC1	REAL250004983674	0	37	-1.0	-48.84	317.36	2.95	-45.89
COC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CC=C1C[NH3+]	REAL250004983675	0	38	0.0	-81.79	326.42	0.40	-81.39
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2CC2)O1	REAL250004983676	0	38	0.0	-65.19	307.51	0.75	-64.44
O=C([N-]S(=O)(=O)CC1CC1)C1(C(F)F)CC[NH2+]CC1	REAL250004983677	0	37	0.0	-62.51	303.84	1.51	-61.00
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]CC2=NC=CN2C1	REAL250004983678	0	38	0.0	-53.01	315.09	1.33	-51.68
O=C([N-]S(=O)(=O)CC1CC1)C1CNCC2=NC=CN2C1	REAL250004983678	1	37	-1.0	-46.24	312.37	0.16	-46.08
O=C([N-]S(=O)(=O)CC1CC1)C1=COC2=C1CNC2	REAL250004983679	0	31	-1.0	-55.49	280.82	-1.14	-56.63
O=C([N-]S(=O)(=O)CC1CC1)C1=COC2=C1C[NH2+]C2	REAL250004983679	1	32	0.0	-70.89	284.33	0.36	-70.53
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)CC3CC3)C21	REAL250004983680	0	38	0.0	-68.26	309.74	1.03	-67.23
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983681	0	37	0.0	-54.95	297.22	1.06	-53.89
CC1(C)COC(C(=O)[N-]S(=O)(=O)CC2CC2)C[NH2+]1	REAL250004983682	0	38	0.0	-60.35	308.94	0.66	-59.69
CC1(C)COC(C(=O)[N-]S(=O)(=O)CC2CC2)CN1	REAL250004983682	1	37	-1.0	-52.65	306.25	-0.55	-53.20
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC1	REAL250004983683	0	37	0.0	-65.89	305.48	0.34	-65.55
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC=CC1	REAL250004983684	0	35	0.0	-55.18	287.71	1.08	-54.10
O=C([N-]S(=O)(=O)CC1CC1)C1CC2CC1C[NH2+]C2	REAL250004983685	0	38	0.0	-37.10	288.80	2.28	-34.82
O=C([N-]S(=O)(=O)CC1CC1)C1CC[NH2+]C12CC2	REAL250004983686	0	35	0.0	-56.06	291.85	1.20	-54.86
O=C([N-]S(=O)(=O)CC1CC1)C1=CC=NC2=C1C[NH2+]CC2	REAL250004983687	0	37	0.0	-53.73	308.34	1.16	-52.57
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983688	0	40	0.0	-59.96	318.47	1.66	-58.30
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983689	0	34	0.0	-78.77	291.18	-0.09	-78.86
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983690	0	34	0.0	-69.94	292.49	-0.04	-69.98
O=C([N-]S(=O)(=O)CC1CC1)C1C[NH2+]C2(CCC2)CO1	REAL250004983691	0	39	0.0	-60.65	317.97	1.20	-59.45
O=C([N-]S(=O)(=O)CC1CC1)C1CNC2(CCC2)CO1	REAL250004983691	1	38	-1.0	-52.89	315.38	0.01	-52.88
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983692	0	34	0.0	-37.91	295.37	1.12	-36.79
O=C([N-]S(=O)(=O)CC1CC1)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004983693	0	37	0.0	-40.37	309.74	-1.05	-41.42
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)CC1CC1)C2	REAL250004983694	0	38	0.0	-52.31	302.41	0.83	-51.48
N[C@]1(C(=O)[N-]S(=O)(=O)CC2CC2)C[C@H]1C1=CC=CC=C1	REAL250004983695	0	37	-1.0	-50.77	321.39	1.60	-49.17
NC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCOC1	REAL250004983696	0	37	-1.0	-51.53	301.64	-1.45	-52.98
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCOC1	REAL250004983696	1	38	0.0	-47.05	306.40	-0.85	-47.90
[NH3+]CCN1CCC(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250004983697	0	42	0.0	-82.02	334.60	-1.41	-83.43
NC1(C(=O)[N-]S(=O)(=O)CC2CC2)CC(F)(F)C1	REAL250004983698	0	30	-1.0	-43.32	273.78	-0.75	-44.07
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983699	0	34	-1.0	-47.29	285.67	-1.73	-49.02
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250004983699	1	35	0.0	-39.96	288.88	-0.42	-40.38
[NH3+]CC12CCC(C(=O)[N-]S(=O)(=O)CC3CC3)(CO1)C2	REAL250004983700	0	39	0.0	-77.65	319.41	-0.94	-78.59
O=C([N-]S(=O)(=O)CC1CC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004983701	0	35	0.0	-41.56	284.15	1.24	-40.32
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983702	0	38	0.0	-44.33	306.07	-0.29	-44.62
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250004983703	0	38	0.0	-41.93	317.02	0.10	-41.83
NC(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC2CC2C1	REAL250004983704	0	37	-1.0	-46.65	309.34	1.14	-45.51
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC2CC2C1	REAL250004983704	1	38	0.0	-46.83	311.41	1.48	-45.35
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250004983705	0	34	0.0	-82.05	302.92	-1.04	-83.09
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004983706	0	44	0.0	-54.76	336.38	1.34	-53.42
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004983707	0	37	-1.0	-46.35	300.04	-0.17	-46.52
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004983707	1	38	0.0	-45.62	300.45	0.34	-45.28
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004983708	0	37	-1.0	-49.79	298.31	-0.22	-50.01
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004983708	1	38	0.0	-43.84	300.88	0.09	-43.75
CCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004983709	0	43	0.0	-41.20	326.49	-0.24	-41.44
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983710	0	38	0.0	-41.47	301.32	0.43	-41.04
CCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004983711	0	45	0.0	-41.63	338.11	2.05	-39.58
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983712	0	38	0.0	-41.70	301.54	0.45	-41.25
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004983713	0	40	0.0	-74.10	307.53	1.13	-72.97
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004983714	0	39	0.0	-37.71	303.26	1.81	-35.90
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004983715	0	37	0.0	-73.07	297.81	0.53	-72.54
CCC(C)S(=O)(=O)[N-]C(=O)C1(N)CC2CCC1CC2	REAL250004983716	0	42	-1.0	-53.20	315.65	1.06	-52.14
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004983716	1	43	0.0	-51.60	318.32	1.41	-50.19
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004983717	0	39	0.0	-49.41	300.46	1.67	-47.74
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1F	REAL250004983718	0	35	-1.0	-52.42	301.36	0.91	-51.51
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004983719	0	37	0.0	-48.93	291.42	1.31	-47.62
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004983720	0	32	-1.0	-53.56	278.77	-0.20	-53.76
CCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004983721	0	43	0.0	-46.42	329.63	1.01	-45.41
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004983722	0	37	0.0	-48.13	292.12	1.12	-47.01
CCC(C)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004983723	0	40	0.0	-66.31	308.83	2.05	-64.26
CCC(C)S(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004983724	0	43	0.0	-78.52	335.65	1.76	-76.76
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC1=NC=CS1	REAL250004983725	0	34	-1.0	-47.40	306.52	-1.39	-48.79
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983726	0	41	0.0	-41.56	322.81	1.21	-40.35
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004983727	0	41	0.0	-47.47	335.50	0.49	-46.98
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004983728	0	33	0.0	-83.29	295.07	0.23	-83.06
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983729	0	41	0.0	-41.77	323.04	1.23	-40.54
CCC(C)S(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004983730	0	40	0.0	-63.21	320.61	1.65	-61.56
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004983731	0	39	0.0	-60.31	309.87	1.84	-58.47
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004983732	0	45	0.0	-69.65	337.90	2.62	-67.03
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004983733	0	45	0.0	-72.13	338.07	2.66	-69.47
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004983734	0	35	0.0	-82.06	309.10	-1.33	-83.39
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C(C)N)=N1	REAL250004983734	1	34	-1.0	-56.46	305.63	-1.67	-58.13
CCC(C)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004983735	0	37	0.0	-40.13	303.15	1.58	-38.55
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004983736	0	43	0.0	-63.36	321.00	2.33	-61.03
CCC(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004983737	0	37	0.0	-74.20	291.74	1.69	-72.51
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCCCC1	REAL250004983738	0	44	-1.0	-51.23	328.93	1.39	-49.84
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004983738	1	45	0.0	-45.00	330.69	2.13	-42.87
CCC(C)S(=O)(=O)[N-]C(=O)CC1CNC2=CC=CC=C21	REAL250004983739	0	39	-1.0	-48.23	322.31	2.72	-45.51
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004983740	0	41	0.0	-66.40	309.77	0.26	-66.14
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004983741	0	42	0.0	-43.38	308.59	0.77	-42.61
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004983742	0	39	0.0	-83.81	319.45	1.24	-82.57
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCNCC2=N1	REAL250004983742	1	38	-1.0	-56.16	316.28	-0.15	-56.31
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004983743	0	39	0.0	-60.20	303.73	0.97	-59.23
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983744	0	38	-1.0	-44.13	327.17	0.16	-43.97
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983744	1	39	0.0	-37.93	330.14	0.48	-37.45
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004983745	0	38	-1.0	-48.89	318.11	2.46	-46.43
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004983746	0	40	0.0	-91.99	326.62	2.28	-89.71
CCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004983747	0	43	0.0	-56.30	329.88	0.77	-55.53
CCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004983748	0	40	0.0	-55.46	316.65	0.09	-55.37
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004983749	0	38	-1.0	-50.09	324.90	0.60	-49.49
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004983749	1	39	0.0	-56.11	326.07	0.90	-55.21
CCC(C)S(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004983750	0	36	-1.0	-46.29	299.81	-2.29	-48.58
CCC(C)S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004983751	0	41	0.0	-52.75	307.95	1.02	-51.73
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004983752	0	44	0.0	-39.28	319.26	1.12	-38.16
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004983753	0	35	-1.0	-47.39	303.47	-0.20	-47.59
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004983753	1	36	0.0	-50.87	304.59	0.11	-50.76
CCC(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004983754	0	39	0.0	-67.92	302.22	0.44	-67.48
CCC(C)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004983755	0	40	0.0	-50.88	312.23	2.09	-48.79
CCC(C)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004983756	0	39	0.0	-46.61	300.90	2.14	-44.47
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC[NH2+]C	REAL250004983757	0	42	0.0	-47.18	337.85	3.64	-43.54
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004983758	0	33	0.0	-78.31	286.69	-0.77	-79.08
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004983758	1	32	-1.0	-55.03	283.23	-1.18	-56.21
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004983759	0	32	-1.0	-49.01	273.65	-0.71	-49.72
CCC(C)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004983760	0	39	0.0	-76.15	331.92	1.00	-75.15
CCC(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004983761	0	36	0.0	-69.46	291.90	-1.23	-70.69
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004983762	0	37	0.0	-84.29	302.43	0.61	-83.68
CCC(C)S(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004983763	0	39	-1.0	-51.34	309.75	0.86	-50.48
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004983763	1	40	0.0	-49.63	314.26	1.27	-48.36
CCC(C)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004983764	0	38	0.0	-82.15	314.08	2.25	-79.90
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004983765	0	44	0.0	-49.10	329.02	0.99	-48.11
CCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004983766	0	39	0.0	-56.67	306.52	1.51	-55.16
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004983767	0	43	0.0	-73.22	337.16	2.98	-70.24
CCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004983768	0	36	0.0	-53.02	290.61	0.80	-52.22
CCC(C)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004983769	0	37	0.0	-51.72	294.35	-1.95	-53.67
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004983770	0	38	-1.0	-47.53	315.68	-1.47	-49.00
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004983771	0	39	0.0	-68.20	305.92	0.47	-67.73
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004983772	0	39	0.0	-45.90	295.04	0.45	-45.45
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004983773	0	39	0.0	-57.17	299.40	0.25	-56.92
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004983774	0	42	0.0	-47.10	312.17	1.05	-46.05
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004983775	0	39	0.0	-69.40	307.07	0.55	-68.85
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004983776	0	39	0.0	-63.72	306.29	1.54	-62.18
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004983777	0	35	-1.0	-52.04	295.92	1.44	-50.60
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004983778	0	38	0.0	-36.48	294.70	1.89	-34.59
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004983779	0	40	0.0	-39.45	319.38	2.45	-37.00
CCC(C)S(=O)(=O)[N-]C(=O)C(C)N1CCNCC1=O	REAL250004983780	0	39	-1.0	-60.30	313.92	-0.52	-60.82
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)N1C=C(N)C=N1	REAL250004983781	0	38	-1.0	-50.26	318.38	-0.06	-50.32
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)N1C=CC(N)=N1	REAL250004983782	0	38	-1.0	-49.07	317.93	0.91	-48.16
CCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004983783	0	41	0.0	-46.93	308.75	0.25	-46.68
CCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004983784	0	40	0.0	-42.45	310.00	1.68	-40.77
CCC(C)S(=O)(=O)[N-]C(=O)C1CNCCS1(=O)=O	REAL250004983785	0	35	-1.0	-63.57	300.43	-3.61	-67.18
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004983786	0	40	0.0	-48.49	318.49	-0.10	-48.59
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004983787	0	37	0.0	-64.87	293.19	-0.55	-65.42
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2=C(C)C=CC=C2N1	REAL250004983788	0	39	-1.0	-51.46	323.91	2.90	-48.56
CCC(C)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004983789	0	40	0.0	-72.30	320.14	2.18	-70.12
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004983790	0	38	0.0	-62.09	301.56	-0.64	-62.73
CCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004983791	0	40	0.0	-58.09	302.04	-0.42	-58.51
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004983792	0	34	0.0	-47.59	273.68	-0.81	-48.40
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983793	0	32	-1.0	-47.44	289.00	-0.42	-47.86
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004983794	0	36	0.0	-81.11	304.05	-0.13	-81.24
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(CN)O1	REAL250004983794	1	35	-1.0	-55.01	300.58	-0.54	-55.55
CCC(C)S(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004983795	0	41	0.0	-48.92	323.93	-1.33	-50.25
CCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CNCCO1	REAL250004983795	1	40	-1.0	-49.85	321.08	-2.67	-52.52
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004983796	0	36	0.0	-46.05	297.82	-0.71	-46.76
CCC(C)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004983797	0	39	0.0	-53.12	319.31	2.32	-50.80
CCC(C)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004983798	0	40	0.0	-59.53	317.54	2.10	-57.43
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004983799	0	43	0.0	-59.11	309.98	0.24	-58.87
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004983800	0	31	-1.0	-55.94	273.82	-4.72	-60.66
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004983800	1	32	0.0	-55.99	277.29	-4.32	-60.31
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004983801	0	33	0.0	-58.62	282.29	-0.45	-59.07
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004983802	0	40	0.0	-57.80	307.24	1.79	-56.01
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983803	0	40	0.0	-61.12	322.75	2.08	-59.04
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004983804	0	42	0.0	-69.62	314.22	1.38	-68.24
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=C(N)C=NN1C	REAL250004983805	0	38	-1.0	-48.21	322.00	-0.03	-48.24
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004983806	0	39	0.0	-53.83	307.01	1.39	-52.44
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004983807	0	39	0.0	-90.53	328.73	-0.23	-90.76
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004983808	0	41	0.0	-58.00	325.29	1.71	-56.29
CCC(C)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004983809	0	37	0.0	-35.29	282.41	2.08	-33.21
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004983810	0	37	0.0	-59.56	285.64	0.92	-58.64
CCC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004983811	0	37	0.0	-48.30	292.17	1.62	-46.68
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004983812	0	35	0.0	-86.84	310.98	-1.24	-88.08
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004983813	0	32	-1.0	-55.72	277.73	0.98	-54.74
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004983814	0	32	-1.0	-56.23	277.61	0.99	-55.24
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004983815	0	36	0.0	-87.75	303.45	1.15	-86.60
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004983816	0	38	-1.0	-46.92	321.10	1.54	-45.38
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004983817	0	37	-1.0	-49.42	297.78	-0.23	-49.65
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004983817	1	38	0.0	-45.64	300.24	0.33	-45.31
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004983818	0	32	-1.0	-48.78	276.87	-5.37	-54.15
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004983819	0	32	-1.0	-51.07	272.79	1.26	-49.81
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004983820	0	39	-1.0	-50.74	321.33	1.87	-48.87
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004983820	1	40	0.0	-39.84	323.62	3.21	-36.63
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004983821	0	41	0.0	-42.20	318.19	2.16	-40.04
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004983822	0	35	-1.0	-48.57	297.12	0.74	-47.83
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004983823	0	42	0.0	-42.66	339.18	2.67	-39.99
CCC(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004983824	0	41	0.0	-76.23	330.22	1.19	-75.04
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004983825	0	37	-1.0	-49.56	289.76	-0.08	-49.64
CCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004983826	0	39	0.0	-40.37	317.98	1.92	-38.45
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004983827	0	36	0.0	-77.36	303.45	1.14	-76.22
CCC(C)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004983828	0	38	0.0	-73.78	308.71	0.41	-73.37
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004983829	0	35	-1.0	-56.22	295.50	1.75	-54.47
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004983830	0	35	-1.0	-57.23	295.38	1.76	-55.47
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004983831	0	35	-1.0	-51.41	300.11	1.57	-49.84
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004983832	0	35	-1.0	-51.26	299.89	1.55	-49.71
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004983833	0	39	0.0	-63.91	303.19	1.55	-62.36
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004983834	0	36	-1.0	-56.50	302.38	2.30	-54.20
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983835	0	37	-1.0	-50.37	296.82	-0.17	-50.54
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983835	1	38	0.0	-48.58	299.18	0.20	-48.38
CCC(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004983836	0	40	0.0	-66.07	312.36	2.18	-63.89
CCC(C)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004983837	0	33	0.0	-65.91	281.63	-4.10	-70.01
CCC(C)S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004983837	1	32	-1.0	-46.41	278.33	-4.50	-50.91
CCC(C)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004983838	0	38	0.0	-63.29	298.71	-1.31	-64.60
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004983839	0	39	0.0	-59.83	299.63	0.30	-59.53
CCC(C)S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004983840	0	35	-1.0	-46.70	297.68	1.99	-44.71
CCC(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004983841	0	38	0.0	-52.05	304.81	1.30	-50.75
CCC(C)S(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004983842	0	40	0.0	-51.87	304.20	-0.40	-52.27
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004983843	0	35	-1.0	-50.09	303.88	-0.27	-50.36
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004983843	1	36	0.0	-47.62	306.96	0.06	-47.56
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004983844	0	35	-1.0	-51.34	297.36	0.75	-50.59
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004983845	0	35	-1.0	-50.29	304.10	-0.26	-50.55
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004983845	1	36	0.0	-47.80	307.19	0.07	-47.73
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC	REAL250004983846	0	37	-1.0	-49.46	293.48	0.09	-49.37
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004983846	1	38	0.0	-44.44	296.36	0.40	-44.04
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004983847	0	42	0.0	-68.99	325.46	2.26	-66.73
CCC(C)S(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004983848	0	39	-1.0	-53.59	317.13	2.21	-51.38
CCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004983848	1	40	0.0	-42.68	314.88	3.65	-39.03
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004983849	0	34	0.0	-64.89	277.60	-0.45	-65.34
CCC(C)S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004983849	1	33	-1.0	-52.57	274.42	-1.81	-54.38
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004983850	0	38	-1.0	-49.91	318.78	1.51	-48.40
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004983851	0	42	0.0	-71.44	325.40	2.27	-69.17
CCC(C)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004983852	0	40	0.0	-70.66	319.52	1.18	-69.48
CCC(C)S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004983853	0	30	-1.0	-48.09	265.85	-1.10	-49.19
CCC(C)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004983853	1	31	0.0	-40.87	268.39	0.09	-40.78
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250004983854	0	35	-1.0	-46.76	294.77	-2.42	-49.18
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004983854	1	36	0.0	-46.77	295.91	-2.11	-48.88
CCCCC(N)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983855	0	37	-1.0	-49.22	302.14	0.05	-49.17
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983855	1	38	0.0	-44.56	305.23	0.38	-44.18
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004983856	0	35	-1.0	-50.94	297.12	0.74	-50.20
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004983857	0	39	0.0	-50.21	302.90	1.51	-48.70
CCC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004983858	0	39	0.0	-59.94	319.25	1.55	-58.39
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004983859	0	39	0.0	-54.23	299.25	1.20	-53.03
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004983860	0	39	0.0	-43.83	299.23	1.44	-42.39
CCC(C)S(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004983861	0	39	0.0	-54.72	299.35	1.89	-52.83
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1Cl	REAL250004983862	0	32	-1.0	-54.77	290.24	1.46	-53.31
CCC(C)S(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004983863	0	42	0.0	-65.84	340.30	2.63	-63.21
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004983864	0	32	-1.0	-49.84	283.16	1.08	-48.76
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004983865	0	39	0.0	-77.89	306.13	0.49	-77.40
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004983866	0	39	0.0	-59.90	299.61	0.30	-59.60
CCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004983867	0	38	0.0	-40.02	293.97	0.27	-39.75
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004983868	0	31	-1.0	-52.57	272.37	0.05	-52.52
CCC(C)S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004983869	0	33	-1.0	-47.98	274.17	-2.62	-50.60
CCC(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004983870	0	37	0.0	-40.16	294.56	-0.58	-40.74
CCC(C)S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004983870	1	36	-1.0	-51.35	294.00	-1.68	-53.03
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004983871	0	33	-1.0	-47.72	273.69	-2.67	-50.39
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004983872	0	28	-1.0	-53.05	264.03	-0.86	-53.91
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004983873	0	31	-1.0	-57.06	286.01	-2.39	-59.45
CCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004983873	1	32	0.0	-81.54	289.48	-1.99	-83.53
CCC(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004983874	0	38	0.0	-63.23	300.08	0.01	-63.22
CCC(C)S(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004983875	0	31	-1.0	-47.87	281.85	-0.68	-48.55
CCC(C)S(=O)(=O)[N-]C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004983876	0	39	-1.0	-50.34	322.02	1.84	-48.50
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004983877	0	42	0.0	-42.84	339.43	2.67	-40.17
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(N)S1	REAL250004983878	0	31	-1.0	-52.61	281.10	-0.29	-52.90
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004983879	0	39	0.0	-43.31	324.78	0.91	-42.40
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1Cl	REAL250004983880	0	32	-1.0	-55.02	289.89	1.45	-53.57
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)CC)CCC[NH2+]1	REAL250004983881	0	40	0.0	-45.08	315.14	2.61	-42.47
CCC(C)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004983882	0	45	0.0	-51.21	325.63	1.56	-49.65
CCC(C)S(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004983883	0	36	-1.0	-59.77	300.55	-1.79	-61.56
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004983884	0	39	0.0	-38.70	297.21	1.51	-37.19
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004983885	0	33	-1.0	-57.41	286.14	-0.64	-58.05
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004983886	0	39	-1.0	-56.23	314.82	3.01	-53.22
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004983887	0	33	0.0	-80.98	286.16	-0.78	-81.76
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004983887	1	32	-1.0	-52.86	282.70	-1.18	-54.04
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004983888	0	40	0.0	-60.06	314.93	3.34	-56.72
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004983889	0	37	0.0	-45.02	290.35	1.12	-43.90
CCC(C)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004983890	0	33	0.0	-55.05	272.58	0.07	-54.98
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004983891	0	38	0.0	-61.70	298.49	-1.60	-63.30
CCC(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004983892	0	40	0.0	-42.42	322.39	0.57	-41.85
CCC(C)S(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004983893	0	42	0.0	-61.66	336.01	-2.10	-63.76
CCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004983894	0	42	0.0	-42.63	339.18	2.67	-39.96
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004983895	0	32	-1.0	-45.58	278.57	1.32	-44.26
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004983896	0	42	0.0	-37.97	328.63	2.45	-35.52
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004983897	0	40	0.0	-79.72	323.59	3.20	-76.52
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004983898	0	40	0.0	-71.10	317.77	3.11	-67.99
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCCCC1	REAL250004983899	0	44	-1.0	-49.34	339.41	1.66	-47.68
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004983899	1	45	0.0	-46.27	341.58	2.24	-44.03
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1C	REAL250004983900	0	38	-1.0	-47.69	309.99	1.75	-45.94
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=C(C)C=C1	REAL250004983901	0	38	-1.0	-48.89	318.54	1.42	-47.47
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004983902	0	37	0.0	-59.31	297.25	1.20	-58.11
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004983903	0	31	-1.0	-47.47	271.43	-1.25	-48.72
CCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004983904	0	38	0.0	-68.78	290.66	-0.04	-68.82
CCC(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004983905	0	37	0.0	-60.01	299.50	1.41	-58.60
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CN=C(N)S1	REAL250004983906	0	34	-1.0	-49.47	306.46	0.68	-48.79
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004983907	0	36	0.0	-71.86	294.39	0.91	-70.95
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004983908	0	40	0.0	-47.17	317.14	2.41	-44.76
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004983909	0	34	0.0	-69.90	293.56	-1.67	-71.57
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004983909	1	33	-1.0	-46.50	290.10	-2.07	-48.57
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004983910	0	32	-1.0	-49.39	277.91	-0.05	-49.44
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004983911	0	32	-1.0	-59.23	280.87	-0.60	-59.83
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004983912	0	35	-1.0	-54.26	293.73	1.60	-52.66
CCC(C)S(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004983913	0	44	0.0	-39.29	332.59	2.51	-36.78
CCC(C)S(=O)(=O)[N-]C(=O)C(NC)C1=CN(C)N=C1	REAL250004983914	0	38	-1.0	-56.13	324.31	-0.66	-56.79
CCC(C)S(=O)(=O)[N-]C(=O)C([NH2+]C)C1=CN(C)N=C1	REAL250004983914	1	39	0.0	-44.95	323.12	0.55	-44.40
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004983915	0	40	0.0	-55.55	319.05	-0.19	-55.74
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983916	0	40	-1.0	-46.21	318.03	0.45	-45.76
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983916	1	41	0.0	-43.77	319.11	0.75	-43.02
CCC(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004983917	0	38	0.0	-40.63	305.37	1.65	-38.98
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250004983918	0	36	-1.0	-53.91	309.64	-1.28	-55.19
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983919	0	38	0.0	-39.65	304.47	1.49	-38.16
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004983920	0	31	-1.0	-52.39	284.77	-2.35	-54.74
CCC(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004983921	0	37	0.0	-69.51	297.25	0.10	-69.41
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004983922	0	39	0.0	-57.06	301.66	1.40	-55.66
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004983923	0	35	0.0	-85.33	303.01	-2.46	-87.79
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004983924	0	34	0.0	-64.90	277.60	-0.45	-65.35
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004983924	1	33	-1.0	-52.39	274.18	-1.83	-54.22
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004983925	0	31	-1.0	-56.91	273.41	-0.06	-56.97
CCC(C)S(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004983926	0	40	0.0	-38.05	324.82	3.07	-34.98
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004983927	0	37	0.0	-45.01	291.38	-0.71	-45.72
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004983927	1	36	-1.0	-46.93	288.53	-2.06	-48.99
CCC(C)S(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004983928	0	36	-1.0	-52.34	302.04	1.98	-50.36
CCC(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004983929	0	39	0.0	-66.24	309.38	1.62	-64.62
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004983930	0	37	0.0	-82.18	306.31	2.41	-79.77
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004983931	0	30	-1.0	-55.42	268.35	-1.91	-57.33
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983932	0	38	-1.0	-48.99	314.95	0.61	-48.38
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004983932	1	39	0.0	-45.05	318.04	0.94	-44.11
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004983933	0	34	0.0	-65.02	277.59	-0.45	-65.47
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004983933	1	33	-1.0	-52.54	274.41	-1.81	-54.35
CCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004983934	0	41	0.0	-39.89	309.88	0.67	-39.22
CCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004983935	0	39	0.0	-55.90	299.17	1.31	-54.59
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004983936	0	35	-1.0	-49.47	296.50	1.65	-47.82
CCC(C)S(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004983937	0	43	0.0	-62.42	341.07	1.89	-60.53
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004983938	0	36	-1.0	-56.94	302.39	2.27	-54.67
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004983939	0	39	0.0	-49.23	298.07	1.61	-47.62
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004983940	0	31	-1.0	-58.65	273.49	-0.91	-59.56
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004983941	0	36	0.0	-42.91	294.74	1.17	-41.74
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004983942	0	39	0.0	-69.16	296.11	1.57	-67.59
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004983943	0	39	0.0	-40.68	306.60	1.63	-39.05
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004983944	0	39	0.0	-55.41	295.33	1.40	-54.01
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004983945	0	35	0.0	-69.07	298.79	-0.69	-69.76
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004983945	1	34	-1.0	-51.57	295.32	-1.09	-52.66
CCC(C)S(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004983946	0	38	0.0	-66.63	308.96	1.51	-65.12
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004983947	0	38	0.0	-84.97	324.50	-1.70	-86.67
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004983948	0	39	0.0	-86.62	321.16	1.87	-84.75
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004983949	0	36	-1.0	-55.58	300.56	2.24	-53.34
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004983950	0	34	-1.0	-57.44	293.60	-0.06	-57.50
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(NC)=C1	REAL250004983951	0	35	-1.0	-55.74	297.63	1.90	-53.84
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004983952	0	40	-1.0	-46.03	321.66	0.58	-45.45
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004983952	1	41	0.0	-44.67	322.80	0.89	-43.78
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004983953	0	39	0.0	-55.92	302.01	0.33	-55.59
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004983954	0	40	0.0	-61.33	301.60	1.64	-59.69
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004983955	0	41	0.0	-39.88	309.88	0.66	-39.22
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004983956	0	42	0.0	-38.79	326.94	2.16	-36.63
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004983957	0	30	-1.0	-44.29	265.11	-1.31	-45.60
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004983957	1	31	0.0	-38.71	266.21	0.10	-38.61
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004983958	0	43	0.0	-58.54	330.82	2.90	-55.64
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004983959	0	32	-1.0	-48.98	277.10	-5.35	-54.33
CCC(C)S(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004983960	0	38	-1.0	-49.07	302.82	0.33	-48.74
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004983960	1	39	0.0	-52.47	305.95	0.57	-51.90
CCC(C)S(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004983961	0	41	-1.0	-49.18	313.96	1.05	-48.13
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004983961	1	42	0.0	-51.16	314.66	1.23	-49.93
CCC(C)S(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004983962	0	37	-1.0	-49.37	294.21	0.08	-49.29
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004983963	0	36	-1.0	-49.13	293.56	-2.04	-51.17
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004983963	1	37	0.0	-51.41	290.24	-1.57	-52.98
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004983964	0	37	0.0	-46.18	312.36	1.71	-44.47
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004983965	0	41	0.0	-41.38	314.71	0.83	-40.55
CCC(C)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004983966	0	42	0.0	-58.57	325.69	2.53	-56.04
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004983967	0	39	0.0	-90.35	324.96	1.93	-88.42
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC	REAL250004983968	0	37	-1.0	-54.45	314.83	-0.68	-55.13
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004983968	1	38	0.0	-54.40	317.69	-0.36	-54.76
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004983969	0	34	-1.0	-45.89	294.66	-1.43	-47.32
CCC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004983970	0	42	0.0	-64.25	325.32	1.37	-62.88
CCC(C)S(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004983971	0	36	-1.0	-54.48	302.33	0.06	-54.42
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004983972	0	34	0.0	-39.88	273.68	-2.55	-42.43
CCC(C)S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004983973	0	34	-1.0	-49.41	281.80	-2.13	-51.54
CCC(C)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004983973	1	35	0.0	-42.93	273.43	-0.56	-43.49
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004983974	0	36	0.0	-40.23	294.27	-2.01	-42.24
CCC(C)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004983975	0	37	0.0	-59.39	294.05	1.58	-57.81
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004983976	0	38	0.0	-43.45	312.97	-0.29	-43.74
CCC(C)S(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004983977	0	38	-1.0	-51.23	298.42	0.21	-51.02
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004983977	1	39	0.0	-53.71	300.53	0.51	-53.20
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(N)C(C)=NS1	REAL250004983978	0	31	-1.0	-49.26	279.38	-0.65	-49.91
CCC(C)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004983979	0	39	0.0	-54.90	300.32	0.99	-53.91
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004983980	0	35	0.0	-43.36	293.74	-2.26	-45.62
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004983980	1	34	-1.0	-46.66	290.28	-2.65	-49.31
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004983981	0	42	0.0	-61.74	310.34	1.59	-60.15
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004983982	0	35	0.0	-76.43	298.47	-0.67	-77.10
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004983983	0	31	-1.0	-41.85	277.81	-0.91	-42.76
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(CN)S1	REAL250004983984	0	34	-1.0	-50.48	303.68	-1.56	-52.04
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004983984	1	35	0.0	-78.64	307.15	-1.15	-79.79
CCC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004983985	0	40	0.0	-57.81	308.80	-0.67	-58.48
CCC(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004983986	0	42	0.0	-58.45	325.69	2.53	-55.92
CCC(C)S(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004983987	0	41	-1.0	-46.59	314.59	0.60	-45.99
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004983987	1	42	0.0	-52.40	323.86	0.98	-51.42
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004983988	0	36	-1.0	-50.02	299.68	0.50	-49.52
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004983989	0	38	0.0	-75.02	309.84	-1.40	-76.42
CCC(C)S(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004983990	0	36	-1.0	-45.85	297.97	-1.95	-47.80
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004983990	1	37	0.0	-49.73	301.20	-1.70	-51.43
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004983991	0	42	0.0	-58.57	313.31	0.96	-57.61
CCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004983992	0	42	0.0	-73.19	323.17	1.87	-71.32
CCC(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004983993	0	42	0.0	-53.32	323.28	1.46	-51.86
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004983994	0	36	0.0	-62.66	297.94	0.87	-61.79
CCC(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004983995	0	37	0.0	-63.44	290.95	-1.09	-64.53
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004983996	0	37	0.0	-74.53	303.60	1.39	-73.14
CCC(C)S(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004983996	1	36	-1.0	-60.90	300.48	0.04	-60.86
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004983997	0	37	-1.0	-52.94	311.46	0.39	-52.55
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=C1C	REAL250004983998	0	40	-1.0	-50.11	333.03	0.14	-49.97
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CCC1=CC=NC=C1	REAL250004983999	0	40	-1.0	-51.01	335.43	0.53	-50.48
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004984000	0	40	0.0	-60.35	310.85	1.69	-58.66
CCC(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004984001	0	39	0.0	-59.88	309.98	1.77	-58.11
CCC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004984002	0	43	0.0	-67.52	326.33	-0.73	-68.25
CCC(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004984003	0	43	0.0	-82.37	340.22	0.83	-81.54
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004984004	0	37	-1.0	-45.91	304.09	0.08	-45.83
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004984004	1	38	0.0	-44.75	305.45	0.39	-44.36
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004984005	0	37	-1.0	-45.65	315.83	-0.24	-45.89
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004984006	0	31	-1.0	-51.59	272.97	0.09	-51.50
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC1CC=CCC1	REAL250004984007	0	42	-1.0	-46.05	333.82	1.64	-44.41
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004984007	1	43	0.0	-43.92	334.87	1.93	-41.99
CCC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004984008	0	40	0.0	-69.71	314.55	-1.30	-71.01
CCC(C)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004984009	0	42	0.0	-57.67	324.50	2.03	-55.64
CCC(C)S(=O)(=O)[N-]C(=O)C1NCC2=NC(C)=NC=C21	REAL250004984010	0	37	-1.0	-51.93	315.41	-1.07	-53.00
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004984011	0	40	0.0	-53.21	317.24	0.07	-53.14
CCC(C)S(=O)(=O)[N-]C(=O)C1(N)CCOCC1(C)C	REAL250004984012	0	42	-1.0	-50.85	315.94	-0.78	-51.63
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004984012	1	43	0.0	-49.23	314.22	-0.51	-49.74
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004984013	0	36	-1.0	-52.12	293.92	-3.68	-55.80
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004984013	1	37	0.0	-51.42	295.46	-3.47	-54.89
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004984014	0	42	0.0	-38.58	319.60	2.20	-36.38
CCC(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004984015	0	35	0.0	-47.09	283.94	-1.32	-48.41
CCC(C)S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004984015	1	34	-1.0	-49.04	280.57	-2.54	-51.58
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004984016	0	43	0.0	-60.98	318.39	2.34	-58.64
CCC(C)S(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]C	REAL250004984017	0	42	0.0	-46.28	339.14	3.81	-42.47
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1CCCCC1	REAL250004984018	0	44	-1.0	-49.37	339.41	1.67	-47.70
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004984018	1	45	0.0	-44.40	342.74	2.00	-42.40
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CCC1=CC=CC=N1	REAL250004984019	0	40	-1.0	-54.78	334.74	0.51	-54.27
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004984020	0	34	-1.0	-46.59	296.05	0.38	-46.21
CCC(C)S(=O)(=O)[N-]C(=O)[C@H](N)CCC1=CC=CC=C1	REAL250004984021	0	41	-1.0	-47.18	342.50	2.32	-44.86
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CCC1=CC=CC=C1	REAL250004984022	0	41	-1.0	-47.45	342.73	2.33	-45.12
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004984023	0	37	0.0	-65.80	302.58	-0.57	-66.37
CCC(C)S(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004984023	1	36	-1.0	-55.90	299.42	-1.95	-57.85
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004984024	0	40	0.0	-82.12	308.09	0.81	-81.31
CCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004984025	0	45	0.0	-42.21	343.68	2.26	-39.95
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004984026	0	33	0.0	-45.34	288.21	0.09	-45.25
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCCCO1	REAL250004984027	0	42	-1.0	-47.56	334.28	0.05	-47.51
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004984027	1	43	0.0	-38.93	334.88	0.51	-38.42
CCC(C)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004984028	0	37	0.0	-69.54	302.77	0.47	-69.07
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004984029	0	40	0.0	-64.28	315.53	2.07	-62.21
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004984030	0	40	0.0	-43.65	301.54	1.76	-41.89
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1=C(C)N(C)N=C1	REAL250004984031	0	38	-1.0	-50.91	318.25	-1.05	-51.96
CCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004984032	0	40	0.0	-69.71	316.61	0.65	-69.06
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004984033	0	33	0.0	-51.90	282.56	-0.88	-52.78
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004984033	1	32	-1.0	-50.15	279.11	-1.28	-51.43
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004984034	0	43	0.0	-38.54	334.22	2.87	-35.67
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004984035	0	40	0.0	-40.21	309.20	2.00	-38.21
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004984036	0	45	0.0	-40.40	335.41	2.18	-38.22
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004984037	0	39	0.0	-61.73	306.02	1.42	-60.31
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004984038	0	42	0.0	-73.91	316.58	0.94	-72.97
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004984039	0	40	0.0	-38.24	318.61	2.36	-35.88
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N)N=C1C	REAL250004984040	0	33	-1.0	-46.98	284.00	1.06	-45.92
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004984041	0	35	-1.0	-44.20	301.77	-0.08	-44.28
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004984041	1	36	0.0	-50.89	297.53	0.37	-50.52
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004984042	0	36	-1.0	-49.43	295.68	-1.54	-50.97
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004984042	1	37	0.0	-49.40	300.97	-1.71	-51.11
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004984043	0	43	0.0	-61.11	329.05	2.39	-58.72
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CN(C)N=C1C	REAL250004984044	0	38	-1.0	-52.55	319.92	-0.70	-53.25
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004984045	0	39	-1.0	-45.67	313.32	-1.08	-46.75
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004984045	1	40	0.0	-46.18	314.75	-0.96	-47.14
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](N)(C(=O)OC)C1	REAL250004984046	0	38	-1.0	-50.97	319.70	-0.45	-51.42
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004984046	1	39	0.0	-63.06	322.64	-0.20	-63.26
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004984047	0	39	0.0	-42.39	295.46	1.56	-40.83
CCC(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004984048	0	37	0.0	-39.27	300.56	0.38	-38.89
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004984049	0	39	0.0	-62.10	306.24	1.43	-60.67
CCC(C)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004984050	0	33	0.0	-74.78	288.75	-0.58	-75.36
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004984051	0	36	0.0	-40.75	293.61	1.18	-39.57
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C(C)CC)C[NH2+]C1	REAL250004984052	0	37	0.0	-59.59	300.18	0.78	-58.81
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004984053	0	40	0.0	-86.22	323.61	3.20	-83.02
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004984054	0	42	0.0	-60.96	321.11	1.81	-59.15
C=CC1(CC(=O)[N-]S(=O)(=O)C(C)CC)CC[NH2+]CC1	REAL250004984055	0	43	0.0	-66.37	319.99	2.02	-64.35
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004984056	0	43	0.0	-41.29	328.22	2.45	-38.84
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004984057	0	39	0.0	-46.62	299.99	1.47	-45.15
CCC(C)S(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004984058	0	35	0.0	-45.58	305.72	1.35	-44.23
CCC(C)S(=O)(=O)[N-]C(=O)CNCCC(F)(F)F	REAL250004984058	1	34	-1.0	-46.06	302.72	0.00	-46.06
CCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004984059	0	43	0.0	-46.06	319.65	2.58	-43.48
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004984060	0	43	0.0	-39.13	329.98	2.75	-36.38
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004984061	0	33	0.0	-49.28	281.16	-0.94	-50.22
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004984062	0	43	0.0	-63.77	339.57	2.90	-60.87
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(F)C(OC)N1	REAL250004984063	0	39	-1.0	-47.23	319.60	-1.55	-48.78
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CC2CCC1C2	REAL250004984064	0	42	-1.0	-47.60	322.67	1.65	-45.95
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004984064	1	43	0.0	-45.26	320.02	1.99	-43.27
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004984065	0	39	0.0	-44.81	299.09	1.40	-43.41
CCC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004984066	0	35	0.0	-52.21	298.44	-0.98	-53.19
CCC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004984066	1	34	-1.0	-49.06	295.16	-1.31	-50.37
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004984067	0	37	-1.0	-50.47	289.31	-0.40	-50.87
CCC(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004984067	1	38	0.0	-48.95	291.93	0.01	-48.94
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004984068	0	40	0.0	-40.87	314.29	1.98	-38.89
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC(C)=CC(C)=C1	REAL250004984069	0	41	-1.0	-49.62	339.94	2.06	-47.56
CCC(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004984070	0	36	0.0	-59.58	291.23	0.66	-58.92
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004984071	0	39	0.0	-45.07	299.30	1.40	-43.67
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004984072	0	43	0.0	-55.08	321.53	2.27	-52.81
CCC(C)S(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004984073	0	35	-1.0	-46.02	296.44	-0.09	-46.11
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004984073	1	36	0.0	-50.44	299.78	0.18	-50.26
CCC(C)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004984074	0	36	0.0	-67.61	298.97	-1.77	-69.38
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004984075	0	41	0.0	-47.33	335.28	0.48	-46.85
CCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004984076	0	37	0.0	-43.07	295.19	1.66	-41.41
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004984077	0	41	0.0	-75.46	327.55	2.77	-72.69
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004984078	0	42	0.0	-80.95	324.41	1.26	-79.69
CCC(C)S(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004984079	0	41	-1.0	-48.76	306.62	1.50	-47.26
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004984079	1	42	0.0	-49.22	300.87	1.14	-48.08
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004984080	0	45	0.0	-52.53	331.31	2.34	-50.19
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004984081	0	40	0.0	-45.48	302.22	1.93	-43.55
CCC(C)S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004984082	0	32	-1.0	-55.17	280.86	-1.01	-56.18
CCC(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004984083	0	37	0.0	-68.62	302.60	0.43	-68.19
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CS1	REAL250004984084	0	35	-1.0	-48.93	309.42	0.60	-48.33
CCC(C)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004984085	0	39	0.0	-72.91	313.50	0.81	-72.10
C#CCC1(C(=O)[N-]S(=O)(=O)C(C)CC)CC[NH2+]CC1	REAL250004984086	0	41	0.0	-55.76	314.85	2.55	-53.21
CCC(C)S(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)CN1	REAL250004984087	0	35	-1.0	-52.84	301.93	-4.25	-57.09
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NCCOC2=C1	REAL250004984088	0	37	-1.0	-59.26	311.37	1.19	-58.07
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004984089	0	41	0.0	-75.73	327.95	-0.79	-76.52
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(N)C=C(Cl)S1	REAL250004984090	0	29	-1.0	-48.33	280.88	0.69	-47.64
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004984091	0	34	-1.0	-44.22	292.18	-1.35	-45.57
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004984091	1	35	0.0	-38.54	295.60	-1.01	-39.55
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004984092	0	43	0.0	-58.99	334.82	2.80	-56.19
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2N1	REAL250004984093	0	36	-1.0	-53.32	310.89	0.70	-52.62
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C(C)C1=CC=CC=C1	REAL250004984094	0	41	-1.0	-46.69	334.49	2.23	-44.46
CCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004984095	0	40	0.0	-61.85	323.33	1.23	-60.62
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004984096	0	39	0.0	-37.61	306.30	1.80	-35.81
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004984097	0	40	0.0	-43.84	300.79	1.63	-42.21
CCC(C)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004984098	0	40	0.0	-71.07	305.94	2.51	-68.56
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004984099	0	39	-1.0	-53.64	310.82	-1.04	-54.68
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004984100	0	40	0.0	-63.25	310.27	1.72	-61.53
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C(C)CC	REAL250004984101	0	38	0.0	-63.82	302.14	0.38	-63.44
CCC(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004984102	0	42	0.0	-61.53	337.83	2.37	-59.16
CCC(C)S(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004984103	0	39	-1.0	-52.03	306.27	0.95	-51.08
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004984103	1	40	0.0	-50.87	308.86	1.04	-49.83
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004984104	0	39	0.0	-77.84	325.83	1.73	-76.11
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004984105	0	39	0.0	-68.20	305.92	0.47	-67.73
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004984106	0	35	-1.0	-48.69	291.79	-2.26	-50.95
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CN(C)N=C1	REAL250004984107	0	38	-1.0	-49.31	324.47	-0.71	-50.02
CCC(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004984108	0	43	0.0	-72.51	332.47	1.43	-71.08
CCC(C)S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004984109	0	39	0.0	-65.95	305.98	1.29	-64.66
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004984110	0	39	0.0	-41.73	307.60	1.27	-40.46
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004984111	0	39	0.0	-40.97	307.93	1.38	-39.59
CCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004984112	0	37	0.0	-50.00	295.67	-1.37	-51.37
CCC(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004984113	0	36	0.0	-70.14	299.66	0.60	-69.54
CCC(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004984113	1	35	-1.0	-55.03	296.57	-0.79	-55.82
CCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004984114	0	42	0.0	-58.00	323.38	1.77	-56.23
CCC(C)S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004984115	0	41	0.0	-54.57	312.33	1.09	-53.48
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004984116	0	42	0.0	-58.32	317.69	2.11	-56.21
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004984117	0	43	0.0	-40.64	330.33	2.73	-37.91
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004984118	0	38	-1.0	-50.82	298.78	0.50	-50.32
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004984118	1	39	0.0	-46.05	305.43	0.91	-45.14
CCC(C)S(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004984119	0	40	0.0	-59.55	314.82	1.72	-57.83
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004984120	0	41	-1.0	-50.68	328.25	0.92	-49.76
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004984120	1	42	0.0	-45.81	330.63	1.27	-44.54
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CC2(CCC2)C1	REAL250004984121	0	42	-1.0	-46.90	336.27	1.66	-45.24
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004984121	1	43	0.0	-48.03	332.83	2.11	-45.92
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004984122	0	43	0.0	-46.68	316.68	1.28	-45.40
CCC(C)S(=O)(=O)[N-]C(=O)C1CCNC2C1C2(F)F	REAL250004984123	0	36	-1.0	-46.13	298.76	0.47	-45.66
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004984124	0	31	-1.0	-46.23	275.11	-1.31	-47.54
CCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004984125	0	43	0.0	-57.47	335.82	1.64	-55.83
CCC(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004984126	0	39	0.0	-57.06	303.38	1.52	-55.54
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004984127	0	43	0.0	-83.78	326.09	1.21	-82.57
CCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004984128	0	32	-1.0	-58.36	278.90	-1.19	-59.55
CCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004984129	0	40	0.0	-44.24	310.59	1.86	-42.38
CCC(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004984130	0	39	0.0	-64.18	306.09	0.37	-63.81
CCC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004984131	0	41	0.0	-71.30	313.69	2.53	-68.77
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004984132	0	39	-1.0	-49.13	320.77	3.01	-46.12
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CCOC(C)C	REAL250004984133	0	41	-1.0	-46.80	336.90	-0.69	-47.49
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004984133	1	42	0.0	-46.64	338.04	-0.39	-47.03
CCOCCC(N)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004984134	0	38	-1.0	-50.18	314.67	-1.47	-51.65
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004984134	1	39	0.0	-46.74	317.76	-1.14	-47.88
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004984135	0	39	0.0	-41.02	307.96	1.36	-39.66
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCOCC1	REAL250004984136	0	42	-1.0	-46.49	332.56	-0.69	-47.18
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004984136	1	43	0.0	-47.09	333.64	-0.40	-47.49
CCC(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004984137	0	36	0.0	-57.18	299.76	-4.09	-61.27
CCC(C)S(=O)(=O)[N-]C(=O)CC1(N)CS(=O)(=O)C1	REAL250004984137	1	35	-1.0	-49.76	301.42	-4.34	-54.10
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004984138	0	37	0.0	-66.91	299.52	-1.75	-68.66
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004984139	0	39	0.0	-66.17	302.96	1.51	-64.66
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004984140	0	40	-1.0	-45.89	314.00	0.77	-45.12
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004984140	1	41	0.0	-42.24	311.59	0.85	-41.39
CCC(C)S(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004984141	0	35	-1.0	-47.18	294.22	-0.35	-47.53
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004984142	0	36	0.0	-43.13	297.43	1.16	-41.97
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004984142	1	35	-1.0	-46.89	294.62	-0.09	-46.98
CCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004984143	0	43	0.0	-53.82	320.69	1.20	-52.62
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004984144	0	39	0.0	-68.45	306.13	0.48	-67.97
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004984145	0	40	0.0	-74.25	314.67	-0.23	-74.48
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004984146	0	43	0.0	-60.62	323.97	2.08	-58.54
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004984147	0	35	-1.0	-47.43	298.93	-1.76	-49.19
CCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004984148	0	39	0.0	-67.95	311.28	1.54	-66.41
CCC(C)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004984149	0	42	0.0	-77.41	316.03	0.95	-76.46
CCC(C)S(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004984150	0	40	0.0	-71.61	323.19	-0.72	-72.33
CCC(C)S(=O)(=O)[N-]C(=O)C1CCNC2=CC=CC=C21	REAL250004984151	0	39	-1.0	-52.55	311.46	3.28	-49.27
CCC(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004984152	0	38	-1.0	-48.15	313.30	1.08	-47.07
CCC(C)S(=O)(=O)[N-]C(=O)C1=NC=C(N)C=C1Cl	REAL250004984153	0	31	-1.0	-57.73	286.03	-0.44	-58.17
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004984154	0	35	0.0	-82.75	299.16	-0.78	-83.53
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004984155	0	40	0.0	-55.04	317.67	3.07	-51.97
CCC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC(C)=C1	REAL250004984156	0	42	0.0	-59.76	340.66	2.21	-57.55
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004984157	0	43	0.0	-59.09	310.05	1.58	-57.51
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004984158	0	41	0.0	-37.34	320.56	0.43	-36.91
CCC(C)S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004984159	0	31	-1.0	-53.40	277.19	-1.95	-55.35
CCC(C)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004984159	1	32	0.0	-83.14	280.66	-1.54	-84.68
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@@H]2CC[C@@H](C2)C1	REAL250004984160	0	42	-1.0	-48.77	311.78	2.23	-46.54
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004984160	1	43	0.0	-46.77	316.33	1.77	-45.00
CCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004984161	0	42	0.0	-55.10	321.98	1.37	-53.73
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004984162	0	40	0.0	-61.39	307.21	2.16	-59.23
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=C(N)C=C2)CC1	REAL250004984163	0	39	-1.0	-52.85	320.97	3.40	-49.45
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004984164	0	40	0.0	-71.04	311.90	-0.04	-71.08
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004984165	0	40	0.0	-42.37	297.85	1.14	-41.23
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004984166	0	43	0.0	-74.88	330.03	2.55	-72.33
CCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004984167	0	40	0.0	-42.84	307.77	2.60	-40.24
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004984168	0	35	-1.0	-47.09	296.93	-0.16	-47.25
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CSC=C1	REAL250004984169	0	35	-1.0	-48.75	308.99	0.44	-48.31
CCC(C)S(=O)(=O)[N-]C(=O)C1(N)CC2CCC(C2)C1	REAL250004984170	0	42	-1.0	-48.75	311.72	2.23	-46.52
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004984170	1	43	0.0	-46.90	316.33	1.79	-45.11
CCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004984171	0	36	-1.0	-44.90	298.33	-0.57	-45.47
CCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004984171	1	37	0.0	-54.90	301.33	0.76	-54.14
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1F	REAL250004984172	0	32	-1.0	-52.93	286.76	1.16	-51.77
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004984173	0	39	0.0	-69.47	323.75	0.12	-69.35
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH3+])C(C)=C1	REAL250004984174	0	42	0.0	-89.89	336.30	2.18	-87.71
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004984175	0	40	0.0	-48.10	311.72	-0.23	-48.33
CCC(C)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004984176	0	40	0.0	-72.77	318.93	-1.04	-73.81
CCC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004984177	0	42	0.0	-50.49	335.71	3.03	-47.46
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004984178	0	41	0.0	-41.70	318.70	0.96	-40.74
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004984179	0	37	0.0	-48.30	291.64	0.04	-48.26
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004984179	1	36	-1.0	-51.73	289.84	-1.19	-52.92
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004984180	0	33	0.0	-69.61	285.13	-2.63	-72.24
CCC(C)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004984180	1	33	0.0	-85.65	284.81	-2.64	-88.29
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004984180	1	32	-1.0	-48.55	281.66	-3.03	-51.58
CCC(C)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004984181	0	39	0.0	-37.94	303.48	1.82	-36.12
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004984182	0	40	0.0	-68.77	309.05	1.69	-67.08
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004984183	0	38	0.0	-41.53	296.70	0.18	-41.35
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004984184	0	38	0.0	-40.03	293.97	0.27	-39.76
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004984185	0	39	0.0	-37.72	303.25	1.81	-35.91
CCC(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004984186	0	37	0.0	-48.68	298.89	1.05	-47.63
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004984187	0	31	-1.0	-49.58	284.30	-1.46	-51.04
CCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004984188	0	41	0.0	-42.87	318.35	0.80	-42.07
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004984189	0	39	0.0	-66.21	302.98	1.52	-64.69
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004984190	0	43	0.0	-64.58	325.08	2.32	-62.26
CCC(C)S(=O)(=O)[N-]C(=O)C(N)CCC(F)(F)F	REAL250004984191	0	34	-1.0	-44.88	300.73	-0.32	-45.20
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004984191	1	35	0.0	-50.33	301.86	-0.02	-50.35
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC(CN)=N1	REAL250004984192	0	34	-1.0	-56.59	303.06	-1.64	-58.23
CCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004984192	1	35	0.0	-80.37	306.52	-1.24	-81.61
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004984193	0	37	0.0	-62.87	297.67	1.28	-61.59
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004984194	0	40	0.0	-56.58	316.17	1.68	-54.90
CCC(C)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004984195	0	42	0.0	-42.68	311.36	2.66	-40.02
CCC(C)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004984196	0	40	0.0	-61.81	313.80	2.71	-59.10
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004984197	0	37	0.0	-44.10	286.47	-1.82	-45.92
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004984198	0	42	0.0	-68.28	318.01	1.60	-66.68
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004984199	0	39	-1.0	-47.69	310.20	0.96	-46.73
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004984199	1	40	0.0	-46.22	312.15	1.56	-44.66
CCC(C)S(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004984200	0	36	-1.0	-48.99	294.27	0.28	-48.71
CCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004984200	1	37	0.0	-43.53	289.84	1.42	-42.11
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2N1	REAL250004984201	0	39	-1.0	-50.59	322.27	2.82	-47.77
CCC(C)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004984202	0	35	0.0	-74.31	288.79	-2.34	-76.65
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004984203	0	35	-1.0	-47.51	304.75	-0.15	-47.66
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004984204	0	32	-1.0	-59.62	281.33	1.07	-58.55
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004984205	0	40	0.0	-70.65	315.57	1.93	-68.72
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004984206	0	43	0.0	-58.46	321.77	2.53	-55.93
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004984207	0	35	0.0	-63.87	309.86	-1.06	-64.93
CCC(C)S(=O)(=O)[N-]C(=O)CC1=CSC(CN)=N1	REAL250004984207	1	34	-1.0	-53.89	306.40	-1.46	-55.35
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004984208	0	31	-1.0	-51.00	286.68	-2.14	-53.14
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004984208	1	32	0.0	-79.15	290.14	-1.73	-80.88
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004984209	0	36	0.0	-69.97	302.92	-0.78	-70.75
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004984209	1	35	-1.0	-50.57	298.08	-1.23	-51.80
CCC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004984210	0	45	0.0	-55.74	339.87	2.73	-53.01
CCC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004984211	0	44	0.0	-54.24	327.95	1.69	-52.55
CCOCC(N)C(=O)[N-]S(=O)(=O)C(C)CC	REAL250004984212	0	35	-1.0	-47.32	295.41	-2.21	-49.53
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004984213	0	35	-1.0	-52.65	300.77	-0.97	-53.62
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004984213	1	35	-1.0	-48.09	300.44	-0.98	-49.07
CCC(C)S(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004984214	0	43	0.0	-71.97	340.96	1.90	-70.07
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004984215	0	43	0.0	-73.80	329.95	2.58	-71.22
CCC(C)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004984216	0	39	0.0	-54.82	301.56	1.16	-53.66
CCC(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004984217	0	43	0.0	-73.45	337.43	2.98	-70.47
CCC(C)S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004984218	0	35	0.0	-68.06	283.82	-0.55	-68.61
CCC(C)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004984219	0	35	0.0	-86.48	302.17	-0.78	-87.26
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004984220	0	38	0.0	-42.05	313.11	0.13	-41.92
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004984221	0	37	0.0	-57.75	293.39	0.15	-57.60
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004984222	0	37	0.0	-68.26	292.64	1.21	-67.05
CCC(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004984223	0	37	0.0	-69.66	298.93	-1.80	-71.46
CCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004984224	0	40	0.0	-59.42	311.41	-1.17	-60.59
CCC(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004984225	0	40	0.0	-60.16	307.08	1.11	-59.05
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004984226	0	37	0.0	-69.55	291.45	1.53	-68.02
CCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004984227	0	40	0.0	-56.54	308.58	1.77	-54.77
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004984228	0	37	0.0	-69.24	299.80	0.67	-68.57
CCC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004984229	0	45	0.0	-63.65	330.28	2.34	-61.31
CCC(C)S(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004984230	0	40	0.0	-93.46	321.28	2.25	-91.21
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004984231	0	38	0.0	-48.85	294.86	-0.67	-49.52
CCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004984232	0	39	-1.0	-48.76	322.23	3.03	-45.73
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004984233	0	40	0.0	-65.16	312.38	0.83	-64.33
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004984234	0	39	0.0	-52.19	309.35	1.35	-50.84
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004984235	0	33	-1.0	-55.60	285.70	-1.07	-56.67
CCC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004984235	1	34	0.0	-70.58	289.17	0.43	-70.15
CCC(C)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004984236	0	40	0.0	-68.15	314.80	1.12	-67.03
CCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004984237	0	39	0.0	-54.12	302.53	1.16	-52.96
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004984238	0	40	0.0	-60.19	313.81	0.74	-59.45
CCC(C)S(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004984238	1	39	-1.0	-53.02	311.32	-0.46	-53.48
CCC(C)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004984239	0	39	0.0	-66.69	307.56	0.40	-66.29
CCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004984240	0	37	0.0	-55.57	290.37	1.21	-54.36
CCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004984241	0	40	0.0	-71.17	302.03	1.92	-69.25
CCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004984242	0	37	0.0	-55.62	297.16	1.23	-54.39
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004984243	0	39	0.0	-53.22	313.20	1.23	-51.99
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004984244	0	42	0.0	-55.12	323.99	1.79	-53.33
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004984245	0	36	0.0	-78.57	296.08	-0.01	-78.58
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004984246	0	36	0.0	-69.56	297.16	0.04	-69.52
CCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004984247	0	41	0.0	-59.74	321.89	1.31	-58.43
CCC(C)S(=O)(=O)[N-]C(=O)C1CNC2(CCC2)CO1	REAL250004984247	1	40	-1.0	-52.93	319.17	0.12	-52.81
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004984248	0	36	0.0	-37.39	300.44	1.21	-36.18
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004984249	0	39	0.0	-39.63	314.35	-1.04	-40.67
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004984250	0	40	0.0	-51.84	307.33	0.93	-50.91
CCC(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H]1C1=CC=CC=C1	REAL250004984251	0	39	-1.0	-49.16	322.06	1.97	-47.19
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004984252	0	39	-1.0	-48.10	308.72	-1.31	-49.41
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004984252	1	40	0.0	-46.34	311.27	-0.77	-47.11
CCC(C)S(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004984253	0	44	0.0	-82.31	339.69	-1.33	-83.64
CCC(C)S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004984254	0	32	-1.0	-43.46	278.87	-0.67	-44.13
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004984255	0	36	-1.0	-47.50	290.75	-1.64	-49.14
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004984255	1	37	0.0	-39.62	293.96	-0.33	-39.95
CCC(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004984256	0	41	0.0	-78.51	324.52	-0.85	-79.36
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004984257	0	37	0.0	-41.10	288.95	1.32	-39.78
CCC(C)S(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004984258	0	40	0.0	-43.11	318.44	0.02	-43.09
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C(C)CC)C1	REAL250004984259	0	40	0.0	-41.39	322.59	0.19	-41.20
CCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004984260	0	39	-1.0	-50.64	311.66	1.13	-49.51
CCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004984260	1	40	0.0	-48.77	310.00	1.69	-47.08
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004984261	0	36	0.0	-81.77	307.79	-0.97	-82.74
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984262	0	41	-1.0	-46.42	337.32	-1.07	-47.49
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984262	1	42	0.0	-42.89	340.23	-0.77	-43.66
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984263	0	41	-1.0	-46.26	337.14	-1.10	-47.36
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984263	1	42	0.0	-44.67	339.27	-0.51	-45.18
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984264	0	42	0.0	-40.84	340.67	-0.42	-41.26
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004984265	0	40	0.0	-39.25	326.18	0.16	-39.09
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984266	0	42	0.0	-40.84	340.67	-0.42	-41.26
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004984267	0	43	0.0	-36.78	342.61	0.95	-35.83
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004984268	0	41	0.0	-69.93	337.00	-0.32	-70.25
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCCC1	REAL250004984269	0	43	0.0	-46.37	339.58	0.80	-45.57
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004984270	0	41	0.0	-46.22	330.77	0.47	-45.75
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004984271	0	36	-1.0	-50.17	318.12	-1.05	-51.22
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004984272	0	38	0.0	-46.75	316.25	-0.32	-47.07
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004984273	0	41	0.0	-44.96	331.25	0.26	-44.70
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984274	0	39	-1.0	-42.85	334.76	-1.00	-43.85
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984274	1	40	0.0	-44.34	335.90	-0.70	-45.04
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984275	0	45	0.0	-40.92	362.17	0.36	-40.56
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984276	0	45	0.0	-40.89	362.16	0.36	-40.53
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004984277	0	43	0.0	-57.80	348.99	0.97	-56.83
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004984278	0	40	0.0	-54.63	321.89	-0.25	-54.88
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004984279	0	41	0.0	-70.48	330.87	0.82	-69.66
CC(C)OCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004984280	0	39	0.0	-66.12	318.74	-1.41	-67.53
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984281	0	45	0.0	-48.46	348.93	-0.63	-49.09
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004984282	0	43	0.0	-58.36	342.86	0.11	-58.25
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004984283	0	37	0.0	-47.13	313.19	-1.54	-48.67
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004984284	0	39	0.0	-40.44	317.12	-1.47	-41.91
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004984285	0	38	0.0	-76.68	320.88	-0.98	-77.66
CC(C)OCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004984286	0	40	0.0	-44.08	327.73	-0.54	-44.62
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004984287	0	45	0.0	-44.10	348.30	0.24	-43.86
CC(C)OCCS(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004984288	0	39	-1.0	-47.93	340.86	-1.08	-49.01
CC(C)OCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004984288	1	40	0.0	-49.97	343.91	-0.74	-50.71
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004984289	0	43	0.0	-65.95	341.56	-0.42	-66.37
CCC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCC[NH2+]1	REAL250004984290	0	43	0.0	-43.97	340.25	1.28	-42.69
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCOC(C)C)C1	REAL250004984291	0	40	0.0	-57.97	330.94	0.17	-57.80
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004984292	0	37	0.0	-75.20	325.82	-1.63	-76.83
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004984292	1	36	-1.0	-51.07	322.35	-2.04	-53.11
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004984293	0	36	-1.0	-46.02	312.99	-1.56	-47.58
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984294	0	40	0.0	-55.76	329.86	-2.10	-57.86
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004984295	0	40	0.0	-57.19	331.84	-0.82	-58.01
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004984296	0	41	0.0	-80.66	341.98	-0.26	-80.92
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984297	0	43	0.0	-54.67	345.87	0.65	-54.02
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004984298	0	40	0.0	-68.83	331.11	-0.83	-69.66
CC(C)OCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004984299	0	40	0.0	-61.28	329.78	-0.02	-61.30
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004984300	0	41	0.0	-49.47	333.50	-2.82	-52.29
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004984301	0	42	-1.0	-42.56	355.55	-2.38	-44.94
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004984302	0	40	0.0	-38.33	321.73	-0.80	-39.13
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004984303	0	43	0.0	-66.24	345.28	-0.38	-66.62
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004984304	0	43	0.0	-45.32	334.40	-0.39	-45.71
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004984305	0	43	0.0	-56.01	338.74	-0.59	-56.60
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004984306	0	43	0.0	-67.10	346.12	-0.31	-67.41
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004984307	0	43	0.0	-61.33	345.65	0.69	-60.64
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004984308	0	37	0.0	-55.61	309.96	-1.43	-57.04
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004984309	0	41	0.0	-61.44	332.31	-1.41	-62.85
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004984310	0	38	0.0	-42.80	311.72	-0.21	-43.01
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004984311	0	38	0.0	-45.09	312.87	-1.69	-46.78
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984312	0	36	-1.0	-41.58	330.45	-1.27	-42.85
CC(C)OCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004984313	0	43	0.0	-51.54	358.67	1.47	-50.07
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004984314	0	35	-1.0	-52.89	312.95	-5.59	-58.48
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004984314	1	36	0.0	-55.28	316.42	-5.19	-60.47
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004984315	0	38	0.0	-43.50	310.62	-0.22	-43.72
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004984316	0	43	0.0	-52.10	346.14	0.52	-51.58
CC(C)OCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004984317	0	41	0.0	-34.44	321.76	1.21	-33.23
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004984318	0	41	0.0	-57.34	325.12	0.06	-57.28
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004984319	0	41	0.0	-45.32	331.52	0.77	-44.55
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004984320	0	37	0.0	-40.09	306.43	-0.59	-40.68
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004984321	0	40	0.0	-63.62	324.66	-0.01	-63.63
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004984322	0	36	-1.0	-51.90	316.85	0.11	-51.79
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004984323	0	36	-1.0	-52.52	316.73	0.13	-52.39
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004984324	0	36	0.0	-64.17	305.07	-2.02	-66.19
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004984325	0	40	0.0	-58.75	324.52	-0.05	-58.80
CC(C)OCCS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004984326	0	38	-1.0	-46.07	314.60	-1.41	-47.48
CC(C)OCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004984326	1	39	0.0	-43.71	316.79	-1.42	-45.13
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984327	0	41	-1.0	-43.06	339.15	-1.06	-44.12
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984327	1	42	0.0	-44.69	339.27	-0.51	-45.20
CC(C)OCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004984328	0	39	0.0	-69.31	326.57	-1.23	-70.54
CC(C)OCCS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004984329	0	36	-1.0	-47.52	313.75	-6.20	-53.72
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984330	0	35	-1.0	-42.79	300.45	-2.33	-45.12
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984330	1	36	0.0	-43.12	301.58	-2.03	-45.15
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004984331	0	36	-1.0	-48.00	312.13	0.41	-47.59
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984332	0	45	0.0	-40.93	357.31	1.29	-39.64
CC(C)OCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004984333	0	45	0.0	-73.49	369.56	0.33	-73.16
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004984334	0	41	-1.0	-43.16	331.08	-0.90	-44.06
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004984335	0	39	-1.0	-48.55	321.45	-1.14	-49.69
CC(C)OCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004984335	1	40	0.0	-49.79	325.47	-0.95	-50.74
CC(C)OCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004984336	0	42	0.0	-71.28	348.07	-0.45	-71.73
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004984337	0	33	-1.0	-46.24	289.07	-2.23	-48.47
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004984338	0	43	0.0	-61.69	342.31	0.68	-61.01
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984339	0	36	0.0	-53.75	305.31	-0.94	-54.69
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004984340	0	38	0.0	-40.92	315.76	0.05	-40.87
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004984341	0	39	-1.0	-44.90	325.24	-0.75	-45.65
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004984341	1	40	0.0	-47.36	326.14	-0.47	-47.83
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984342	0	36	0.0	-41.54	300.72	-1.99	-43.53
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984343	0	41	-1.0	-47.37	336.17	-1.03	-48.40
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984343	1	42	0.0	-45.98	338.52	-0.66	-46.64
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004984344	0	37	0.0	-53.05	305.81	-0.81	-53.86
CC(C)OCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004984345	0	37	0.0	-64.19	320.98	-4.95	-69.14
CC(C)OCCS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004984345	1	36	-1.0	-43.96	317.68	-5.36	-49.32
CC(C)OCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004984346	0	42	0.0	-61.29	338.06	-2.17	-63.46
CC(C)OCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004984347	0	40	0.0	-40.18	337.11	0.91	-39.27
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004984348	0	43	0.0	-58.24	338.75	-0.56	-58.80
CC(C)OCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004984349	0	40	0.0	-50.37	336.98	0.63	-49.74
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984350	0	39	0.0	-38.28	322.60	-0.13	-38.41
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984351	0	42	0.0	-50.49	344.16	0.44	-50.05
CC(C)OCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004984352	0	37	0.0	-38.25	315.42	0.07	-38.18
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004984353	0	40	0.0	-38.74	324.63	0.26	-38.48
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984354	0	39	-1.0	-47.08	343.23	-1.13	-48.21
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984354	1	40	0.0	-46.59	346.32	-0.80	-47.39
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984355	0	36	0.0	-40.52	300.64	-0.96	-41.48
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004984356	0	38	-1.0	-46.76	313.72	-1.73	-48.49
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004984356	1	39	0.0	-43.35	317.70	-1.09	-44.44
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004984357	0	37	0.0	-40.33	305.74	-0.60	-40.93
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004984358	0	40	0.0	-38.77	324.64	0.25	-38.52
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984359	0	39	-1.0	-47.06	343.23	-1.13	-48.19
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984359	1	40	0.0	-46.59	346.32	-0.80	-47.39
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004984360	0	38	-1.0	-43.26	315.31	-1.72	-44.98
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004984360	1	39	0.0	-43.32	317.70	-1.09	-44.41
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984361	0	41	-1.0	-42.89	334.63	-0.73	-43.62
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984361	1	42	0.0	-43.48	335.70	-0.45	-43.93
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004984362	0	38	0.0	-68.36	318.56	0.03	-68.33
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004984363	0	40	0.0	-38.12	326.18	0.29	-37.83
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004984364	0	38	0.0	-61.80	316.72	-1.32	-63.12
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004984364	1	37	-1.0	-48.86	313.55	-2.68	-51.54
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984365	0	36	0.0	-40.19	305.44	-0.64	-40.83
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004984366	0	37	0.0	-64.09	309.94	-1.60	-65.69
CCCC(N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984367	0	38	-1.0	-42.90	321.95	-1.56	-44.46
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984367	1	39	0.0	-43.48	323.08	-1.26	-44.74
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004984368	0	34	-1.0	-41.22	304.23	-2.18	-43.40
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004984368	1	35	0.0	-39.61	307.52	-0.78	-40.39
COCCC(N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984369	0	39	-1.0	-47.21	332.17	-3.30	-50.51
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984369	1	40	0.0	-45.74	335.25	-2.97	-48.71
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984370	0	36	0.0	-40.51	300.65	-0.97	-41.48
CCCCC(N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984371	0	41	-1.0	-46.10	341.49	-0.81	-46.91
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984371	1	42	0.0	-43.51	344.57	-0.48	-43.99
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004984372	0	43	0.0	-48.96	342.25	0.66	-48.30
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004984373	0	36	0.0	-59.52	300.97	-2.13	-61.65
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004984374	0	43	0.0	-52.61	338.37	0.34	-52.27
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004984375	0	43	0.0	-42.83	338.35	0.58	-42.25
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004984376	0	40	0.0	-54.19	325.19	-0.30	-54.49
CCC1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CC[NH2+]C1	REAL250004984377	0	43	0.0	-48.80	339.78	0.98	-47.82
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004984378	0	36	0.0	-41.48	300.72	-1.99	-43.47
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004984379	0	36	0.0	-41.58	300.72	-1.99	-43.57
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004984380	0	43	0.0	-74.81	345.26	-0.36	-75.17
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004984381	0	43	0.0	-58.19	338.73	-0.56	-58.75
CC(C)OCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004984382	0	42	0.0	-39.24	332.91	-0.58	-39.82
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004984383	0	35	-1.0	-49.53	311.72	-0.80	-50.33
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004984384	0	36	-1.0	-44.85	305.35	-1.77	-46.62
CC(C)OCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004984384	1	37	0.0	-48.87	307.30	-1.49	-50.36
CC(C)OCCS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004984385	0	37	-1.0	-44.91	313.52	-3.48	-48.39
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004984386	0	40	0.0	-44.77	324.66	0.15	-44.62
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004984387	0	41	0.0	-39.01	333.69	-1.44	-40.45
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004984387	1	40	-1.0	-48.08	333.12	-2.55	-50.63
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004984388	0	37	-1.0	-44.89	313.51	-3.49	-48.38
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004984389	0	32	-1.0	-49.55	303.16	-1.73	-51.28
CC(C)OCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004984390	0	37	0.0	-60.42	317.37	-2.46	-62.88
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004984391	0	42	0.0	-60.95	339.52	-0.82	-61.77
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984392	0	39	0.0	-62.80	323.04	-1.29	-64.09
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004984393	0	43	0.0	-37.44	336.56	0.65	-36.79
CC(C)OCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004984394	0	39	0.0	-38.96	316.01	-1.41	-40.37
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004984395	0	37	0.0	-77.44	325.51	-1.62	-79.06
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004984395	1	36	-1.0	-49.54	322.05	-2.03	-51.57
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004984396	0	41	0.0	-42.98	329.70	0.28	-42.70
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004984397	0	37	0.0	-55.12	312.58	-0.76	-55.88
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004984398	0	42	0.0	-59.00	337.63	-2.47	-61.47
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984399	0	35	-1.0	-42.76	300.45	-2.33	-45.09
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984399	1	36	0.0	-43.06	301.58	-2.03	-45.09
CC(C)OCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004984400	0	40	0.0	-39.57	326.47	-0.24	-39.81
COCC(N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984401	0	36	-1.0	-42.14	313.42	-4.10	-46.24
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004984402	0	41	0.0	-57.77	336.60	0.35	-57.42
CC(C)OCCS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004984403	0	35	-1.0	-41.05	312.80	-2.07	-43.12
CC(C)OCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004984404	0	42	0.0	-66.80	330.01	-0.89	-67.69
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004984405	0	41	0.0	-56.75	338.62	0.55	-56.20
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004984406	0	37	0.0	-52.91	308.32	-1.09	-54.00
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984407	0	37	0.0	-60.65	316.00	-2.72	-63.37
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984408	0	35	0.0	-42.21	311.19	-0.15	-42.36
C#CCNCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984408	1	34	-1.0	-46.38	308.21	-1.52	-47.90
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004984409	0	36	-1.0	-45.82	317.03	-0.92	-46.74
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004984410	0	36	-1.0	-55.98	320.23	-1.44	-57.42
CC(C)OCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004984411	0	44	0.0	-58.95	356.45	-1.07	-60.02
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984412	0	44	-1.0	-46.30	355.36	-0.43	-46.73
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984412	1	45	0.0	-42.87	358.46	-0.11	-42.98
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984413	0	42	0.0	-39.55	344.72	0.79	-38.76
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CCC1	REAL250004984414	0	40	0.0	-46.24	323.20	0.24	-46.00
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984415	0	39	0.0	-38.83	322.32	-0.12	-38.95
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984416	0	42	0.0	-38.54	343.80	0.64	-37.90
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004984417	0	40	0.0	-36.80	332.30	0.59	-36.21
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004984418	0	41	0.0	-67.35	336.60	-0.76	-68.11
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004984419	0	43	0.0	-55.32	341.02	0.54	-54.78
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004984420	0	40	0.0	-62.39	326.08	-0.02	-62.41
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004984421	0	38	0.0	-61.79	316.72	-1.32	-63.11
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004984421	1	37	-1.0	-48.95	313.53	-2.68	-51.63
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004984422	0	35	-1.0	-53.71	312.76	-0.90	-54.61
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004984423	0	40	0.0	-42.29	324.31	-0.94	-43.23
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004984424	0	41	0.0	-44.21	330.73	-1.57	-45.78
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004984424	1	40	-1.0	-43.99	327.65	-2.93	-46.92
CC(C)OCCS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004984425	0	39	-1.0	-42.92	332.57	-0.83	-43.75
CC(C)OCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004984425	1	40	0.0	-43.27	333.02	-0.48	-43.75
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004984426	0	43	0.0	-63.67	348.51	0.75	-62.92
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004984427	0	34	-1.0	-52.11	307.47	-2.77	-54.88
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984428	0	42	-1.0	-45.97	354.30	-0.25	-46.22
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984428	1	43	0.0	-44.10	357.39	0.08	-44.02
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004984429	0	38	0.0	-61.79	316.72	-1.32	-63.11
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004984429	1	37	-1.0	-48.92	313.54	-2.68	-51.60
CC(C)OCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004984430	0	45	0.0	-39.09	349.23	-0.19	-39.28
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004984431	0	43	0.0	-51.98	338.29	0.44	-51.54
CC(C)OCCS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004984432	0	39	-1.0	-43.41	326.74	-1.05	-44.46
CC(C)OCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004984432	1	40	0.0	-44.28	329.48	-0.68	-44.96
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984433	0	39	0.0	-54.52	322.70	-0.25	-54.77
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984434	0	39	0.0	-40.08	319.49	-0.28	-40.36
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004984435	0	37	0.0	-64.02	309.94	-1.60	-65.62
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004984436	0	43	0.0	-46.36	337.41	0.75	-45.61
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004984437	0	39	0.0	-60.55	317.25	-1.51	-62.06
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004984438	0	35	-1.0	-55.34	312.62	-1.77	-57.11
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004984439	0	43	0.0	-67.34	335.97	0.44	-66.90
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004984440	0	43	0.0	-39.48	345.96	0.77	-38.71
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004984441	0	43	0.0	-53.27	335.67	0.51	-52.76
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984442	0	42	0.0	-64.26	348.31	0.65	-63.61
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984443	0	44	-1.0	-46.18	359.06	-0.30	-46.48
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984443	1	45	0.0	-43.79	362.15	0.03	-43.76
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004984444	0	43	0.0	-54.17	341.35	-0.52	-54.69
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004984445	0	45	0.0	-39.11	349.23	-0.20	-39.31
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004984446	0	34	-1.0	-40.55	303.04	-2.15	-42.70
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004984446	1	35	0.0	-38.60	307.73	-0.74	-39.34
CC(C)OCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004984447	0	40	0.0	-42.23	321.58	0.03	-42.20
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004984448	0	36	-1.0	-47.56	313.76	-6.20	-53.76
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004984449	0	42	-1.0	-45.78	342.17	-0.53	-46.31
CC(C)OCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004984449	1	43	0.0	-49.83	345.34	-0.29	-50.12
CC(C)OCCS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004984450	0	40	-1.0	-44.99	333.59	-2.94	-47.93
CC(C)OCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004984450	1	41	0.0	-44.26	336.30	-2.62	-46.88
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984451	0	45	0.0	-40.54	353.84	-0.04	-40.58
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984452	0	38	-1.0	-43.14	334.01	-2.29	-45.43
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004984453	0	38	0.0	-38.63	312.80	-3.42	-42.05
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004984454	0	38	-1.0	-46.35	321.15	-2.99	-49.34
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004984454	1	39	0.0	-42.53	312.79	-1.40	-43.93
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984455	0	40	0.0	-39.54	333.62	-2.86	-42.40
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004984456	0	41	0.0	-56.83	333.41	0.72	-56.11
CC(C)OCCS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004984457	0	36	-1.0	-46.72	305.95	-1.42	-48.14
CC(C)OCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004984457	1	37	0.0	-43.47	312.27	-1.14	-44.61
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004984458	0	42	-1.0	-48.12	337.54	-0.66	-48.78
CC(C)OCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004984458	1	43	0.0	-50.64	339.65	-0.36	-51.00
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004984459	0	43	0.0	-57.39	341.13	0.16	-57.23
COC1CC(N)(C(=O)[N-]S(=O)(=O)CCOC(C)C)C1	REAL250004984460	0	40	-1.0	-42.88	337.32	-2.81	-45.69
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CCOC(C)C)C1	REAL250004984460	1	41	0.0	-53.24	340.71	-2.52	-55.76
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004984461	0	41	0.0	-72.69	337.35	-1.66	-74.35
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004984462	0	39	0.0	-65.80	322.25	-1.51	-67.31
CC(C)OCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004984463	0	43	0.0	-57.84	349.00	0.98	-56.86
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984464	0	36	0.0	-40.51	300.64	-0.97	-41.48
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC(C)C)CC1	REAL250004984465	0	37	0.0	-47.14	313.55	-0.48	-47.62
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984466	0	41	-1.0	-42.95	343.44	-0.78	-43.73
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984466	1	42	0.0	-43.49	344.58	-0.48	-43.97
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004984467	0	35	-1.0	-47.91	312.10	-0.78	-48.69
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004984468	0	40	-1.0	-47.62	331.44	-4.61	-52.23
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004984468	1	41	0.0	-48.59	334.59	-4.33	-52.92
CC(C)OCCS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004984469	0	39	-1.0	-43.75	328.85	-1.30	-45.05
CC(C)OCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004984470	0	39	0.0	-44.18	323.06	-2.18	-46.36
CC(C)OCCS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004984470	1	38	-1.0	-46.04	319.54	-3.38	-49.42
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004984471	0	40	0.0	-65.17	326.31	-1.02	-66.19
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004984472	0	35	0.0	-63.71	300.77	-0.88	-64.59
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004984473	0	38	0.0	-62.96	315.97	0.01	-62.95
C=CCC(N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984474	0	36	-1.0	-42.65	313.76	-1.81	-44.46
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984474	1	37	0.0	-40.82	315.90	-1.51	-42.33
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004984475	0	36	-1.0	-48.74	305.74	-5.34	-54.08
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004984476	0	36	-1.0	-48.74	305.74	-5.34	-54.08
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004984477	0	40	0.0	-58.70	324.52	-0.04	-58.74
CC(C)OCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004984478	0	41	0.0	-67.02	342.12	-0.39	-67.41
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004984479	0	37	0.0	-51.04	321.91	-1.73	-52.77
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004984479	1	36	-1.0	-47.18	318.46	-2.14	-49.32
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004984480	0	43	0.0	-59.00	345.37	0.57	-58.43
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CCOC(C)C)C1	REAL250004984481	0	40	-1.0	-45.07	337.07	-2.82	-47.89
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CCOC(C)C)C1	REAL250004984481	1	41	0.0	-46.76	340.26	-2.55	-49.31
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004984482	0	43	0.0	-41.61	334.81	0.70	-40.91
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004984483	0	43	0.0	-59.01	345.37	0.57	-58.44
CC(C)OCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004984484	0	37	0.0	-72.30	328.10	-1.44	-73.74
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004984485	0	40	0.0	-39.55	326.46	-0.24	-39.79
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004984486	0	40	0.0	-39.61	326.97	-0.26	-39.87
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004984487	0	40	0.0	-39.25	332.12	0.28	-38.97
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004984488	0	43	0.0	-41.30	339.47	0.78	-40.52
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004984489	0	37	0.0	-48.57	320.29	-1.79	-50.36
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004984490	0	43	0.0	-38.33	345.95	0.75	-37.58
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004984491	0	41	-1.0	-44.60	330.27	-1.11	-45.71
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004984491	1	42	0.0	-46.17	330.97	-0.88	-47.05
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004984492	0	40	0.0	-51.54	330.44	0.05	-51.49
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004984493	0	43	0.0	-43.69	338.42	0.53	-43.16
CC(C)OCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004984494	0	40	0.0	-65.26	338.32	-2.63	-67.89
CC(C)OCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004984495	0	41	0.0	-41.89	334.54	0.82	-41.07
CC(C)OCCS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004984496	0	36	-1.0	-51.66	319.99	-1.87	-53.53
CC(C)OCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004984497	0	41	0.0	-66.06	341.95	-0.43	-66.49
CC(C)OCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004984498	0	40	0.0	-64.70	334.00	-0.81	-65.51
CC(C)OCCS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004984499	0	43	0.0	-70.41	352.93	-0.04	-70.45
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004984500	0	40	0.0	-67.63	330.71	-0.90	-68.53
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004984501	0	40	0.0	-51.57	325.89	-1.08	-52.65
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984502	0	38	-1.0	-41.69	331.52	-2.21	-43.90
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984502	1	39	0.0	-37.88	334.73	-1.88	-39.76
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004984503	0	43	0.0	-36.44	345.62	0.93	-35.51
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984504	0	42	0.0	-61.65	341.49	-0.48	-62.13
CC(C)OCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004984505	0	40	0.0	-61.80	331.97	-0.57	-62.37
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984506	0	39	0.0	-51.45	326.99	-0.09	-51.54
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004984507	0	43	0.0	-66.24	345.28	-0.38	-66.62
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984508	0	39	-1.0	-48.71	328.97	-3.18	-51.89
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004984509	0	43	0.0	-63.55	345.10	0.44	-63.11
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004984510	0	43	0.0	-40.34	346.95	0.42	-39.92
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004984511	0	43	0.0	-39.40	347.05	0.50	-38.90
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004984512	0	41	0.0	-47.55	334.80	-2.24	-49.79
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004984513	0	37	-1.0	-45.08	314.10	-1.29	-46.37
CC(C)OCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004984513	1	38	0.0	-48.26	317.53	-1.02	-49.28
CC(C)OCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004984514	0	36	0.0	-64.53	311.54	-1.98	-66.51
CC(C)OCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004984515	0	45	0.0	-54.73	354.76	0.33	-54.40
CC(C)OCCS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004984516	0	42	-1.0	-47.34	337.90	-0.37	-47.71
CC(C)OCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004984516	1	43	0.0	-44.73	344.55	0.04	-44.69
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004984517	0	36	-1.0	-55.03	318.03	-2.06	-57.09
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004984518	0	43	0.0	-64.68	345.55	-0.51	-65.19
CCOCCC(N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984519	0	42	-1.0	-47.25	354.02	-2.33	-49.58
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984519	1	43	0.0	-45.79	357.11	-2.00	-47.79
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004984520	0	43	0.0	-40.29	346.93	0.43	-39.86
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004984521	0	41	0.0	-66.71	338.92	-2.62	-69.33
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984522	0	40	0.0	-50.99	339.79	0.47	-50.52
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004984523	0	43	0.0	-64.10	342.31	0.65	-63.45
CC(C)OCCS(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004984524	0	44	-1.0	-42.92	353.35	-0.09	-43.01
CC(C)OCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004984524	1	45	0.0	-40.97	351.38	-0.06	-41.03
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004984525	0	43	0.0	-66.25	345.26	-0.37	-66.62
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984526	0	42	-1.0	-49.34	352.57	0.24	-49.10
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004984527	0	33	-1.0	-48.85	292.56	-1.82	-50.67
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004984528	0	35	-1.0	-50.84	316.54	-2.80	-53.64
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004984528	1	36	0.0	-80.77	320.00	-2.39	-83.16
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004984529	0	40	0.0	-58.52	327.42	-1.09	-59.61
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984530	0	39	-1.0	-44.51	335.49	-1.34	-45.85
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004984531	0	38	0.0	-65.92	322.18	-0.89	-66.81
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004984532	0	33	-1.0	-47.39	293.26	-1.83	-49.22
CC(C)OCCS(=O)(=O)[N-]C(=O)CCCON	REAL250004984533	0	36	-1.0	-47.34	314.80	-1.98	-49.32
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984534	0	45	0.0	-40.82	357.82	0.09	-40.73
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004984535	0	41	0.0	-46.53	330.99	-0.82	-47.35
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004984535	1	40	-1.0	-44.24	327.91	-2.15	-46.39
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004984536	0	37	0.0	-66.94	324.26	-3.50	-70.44
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004984536	1	37	0.0	-83.21	324.16	-3.50	-86.71
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004984536	1	36	-1.0	-45.16	320.79	-3.90	-49.06
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004984537	0	43	0.0	-36.80	342.61	0.95	-35.85
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984538	0	36	-1.0	-44.11	312.91	-4.04	-48.15
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004984539	0	42	0.0	-40.49	335.82	-0.68	-41.17
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004984540	0	42	0.0	-39.22	333.32	-0.58	-39.80
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004984541	0	43	0.0	-36.75	342.60	0.95	-35.80
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004984542	0	41	0.0	-45.57	338.19	0.19	-45.38
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984543	0	45	0.0	-40.82	357.82	0.09	-40.73
CC(C)OCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004984544	0	43	0.0	-48.92	342.26	0.66	-48.26
CC(C)OCCS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004984545	0	36	-1.0	-49.31	308.72	-1.08	-50.39
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004984546	0	41	0.0	-64.25	335.47	0.48	-63.77
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004984547	0	41	0.0	-43.29	325.62	-2.69	-45.98
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984548	0	39	0.0	-40.65	319.17	-1.19	-41.84
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984549	0	39	0.0	-40.62	319.17	-1.19	-41.81
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004984550	0	40	0.0	-57.41	325.41	-0.95	-58.36
CC(C)OCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004984551	0	39	0.0	-72.30	328.14	-3.20	-75.50
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984552	0	39	-1.0	-44.31	343.86	-1.02	-45.33
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004984553	0	32	-1.0	-39.89	286.30	-3.02	-42.91
CCOCC(N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984554	0	39	-1.0	-42.38	335.28	-3.13	-45.51
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984555	0	38	-1.0	-46.16	319.99	-1.59	-47.75
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC(C)C	REAL250004984555	1	39	0.0	-43.48	323.08	-1.26	-44.74
CC(C)OCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004984556	0	43	0.0	-52.84	340.69	0.28	-52.56
CC(C)OCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004984557	0	39	0.0	-65.84	323.17	-1.41	-67.25
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004984558	0	40	0.0	-46.20	326.89	-0.58	-46.78
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004984559	0	34	0.0	-61.22	293.91	-2.06	-63.28
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004984560	0	41	0.0	-55.83	332.64	-0.72	-56.55
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004984561	0	41	0.0	-69.05	331.85	0.36	-68.69
CC(C)OCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004984562	0	41	0.0	-66.82	338.00	-2.63	-69.45
CC(C)OCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004984563	0	41	0.0	-66.97	330.79	0.68	-66.29
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004984564	0	40	0.0	-65.47	328.50	-1.10	-66.57
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004984565	0	41	0.0	-67.12	338.91	-0.20	-67.32
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004984566	0	43	0.0	-52.51	341.88	0.31	-52.20
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004984567	0	43	0.0	-63.60	346.69	-0.47	-64.07
CC(C)OCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004984568	0	41	0.0	-51.78	331.91	0.30	-51.48
CC(C)OCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004984569	0	41	0.0	-53.85	336.51	0.37	-53.48
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004984570	0	40	0.0	-75.34	335.43	-0.86	-76.20
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004984571	0	40	0.0	-67.14	336.75	-0.81	-67.95
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004984572	0	38	0.0	-73.72	320.93	-0.86	-74.58
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004984573	0	38	0.0	-56.53	316.14	-0.18	-56.71
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004984574	0	40	-1.0	-44.22	329.89	-2.51	-46.73
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004984574	1	41	0.0	-38.37	333.09	-1.19	-39.56
CC(C)OCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004984575	0	41	0.0	-39.71	328.49	0.47	-39.24
CC(C)OCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004984576	0	40	0.0	-55.75	327.12	-0.10	-55.85
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004984577	0	43	-1.0	-46.02	332.51	0.84	-45.18
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004984577	1	44	0.0	-43.56	333.60	1.13	-42.43
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004984578	0	43	-1.0	-49.38	330.93	0.83	-48.55
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004984578	1	44	0.0	-43.73	334.04	1.14	-42.59
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984579	0	44	0.0	-41.48	334.03	1.47	-40.01
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004984580	0	42	0.0	-39.56	319.62	2.13	-37.43
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984581	0	44	0.0	-41.34	334.04	1.47	-39.87
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004984582	0	45	0.0	-38.04	340.89	2.94	-35.10
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004984583	0	43	0.0	-72.99	331.24	1.54	-71.45
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004984584	0	45	0.0	-48.91	337.50	2.77	-46.14
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004984585	0	43	0.0	-48.81	329.06	2.45	-46.36
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004984586	0	38	-1.0	-53.92	316.41	0.93	-52.99
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004984587	0	40	0.0	-48.81	309.61	1.58	-47.23
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004984588	0	43	0.0	-47.18	324.61	2.17	-45.01
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984589	0	41	-1.0	-46.12	329.00	0.86	-45.26
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984589	1	42	0.0	-45.58	334.18	1.28	-44.30
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984590	0	47	0.0	-41.57	355.53	2.26	-39.31
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984591	0	47	0.0	-41.38	355.53	2.25	-39.13
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004984592	0	45	0.0	-59.80	342.36	2.87	-56.93
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004984593	0	42	0.0	-56.20	315.70	1.65	-54.55
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004984594	0	43	0.0	-73.46	324.24	2.71	-70.75
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004984595	0	41	0.0	-67.86	312.11	0.49	-67.37
CCC(CC)CS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004984596	0	47	0.0	-50.35	346.68	1.40	-48.95
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004984597	0	45	0.0	-59.68	336.68	2.03	-57.65
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004984598	0	39	0.0	-49.87	311.39	0.41	-49.46
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004984599	0	41	0.0	-41.47	315.41	0.52	-40.95
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004984600	0	40	0.0	-80.47	319.16	1.01	-79.46
CCC(CC)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004984601	0	42	0.0	-45.61	326.02	1.44	-44.17
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004984602	0	47	0.0	-42.49	343.43	2.16	-40.33
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004984603	0	41	-1.0	-47.84	341.10	0.93	-46.91
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004984603	1	42	0.0	-50.57	337.32	1.15	-49.42
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004984604	0	45	0.0	-68.43	339.85	1.56	-66.87
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004984605	0	45	0.0	-45.83	333.61	3.18	-42.65
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004984606	0	42	0.0	-59.77	324.31	2.06	-57.71
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004984607	0	39	0.0	-77.77	319.18	0.27	-77.50
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004984607	1	38	-1.0	-54.04	320.64	-0.05	-54.09
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004984608	0	38	-1.0	-48.92	306.36	0.34	-48.58
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004984609	0	42	0.0	-69.98	329.32	-0.07	-70.05
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004984610	0	42	0.0	-58.86	325.59	1.09	-57.77
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004984611	0	43	0.0	-84.64	340.26	1.73	-82.91
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004984612	0	45	0.0	-57.25	340.79	2.68	-54.57
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004984613	0	42	0.0	-71.08	324.47	1.07	-70.01
CCC(CC)CS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004984614	0	42	0.0	-52.71	323.32	1.83	-50.88
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004984615	0	43	0.0	-51.73	331.33	-0.87	-52.60
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004984616	0	44	-1.0	-45.40	348.91	-0.49	-45.89
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004984617	0	42	0.0	-39.46	319.50	1.28	-38.18
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004984618	0	45	0.0	-68.13	338.63	1.52	-66.61
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004984619	0	45	0.0	-45.62	327.75	1.50	-44.12
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004984620	0	45	0.0	-57.28	332.09	1.31	-55.97
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004984621	0	45	0.0	-69.04	339.49	1.59	-67.45
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004984622	0	45	0.0	-64.06	343.93	2.67	-61.39
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004984623	0	39	0.0	-57.34	308.27	0.55	-56.79
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004984624	0	43	0.0	-64.42	330.79	0.55	-63.87
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004984625	0	40	0.0	-44.19	310.01	1.77	-42.42
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004984626	0	40	0.0	-47.05	311.12	0.30	-46.75
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984627	0	38	-1.0	-44.76	323.27	0.66	-44.10
CCC(CC)CS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004984628	0	45	0.0	-52.87	352.03	3.36	-49.51
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004984629	0	37	-1.0	-56.35	311.24	-3.60	-59.95
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004984629	1	38	0.0	-56.37	314.70	-3.21	-59.58
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004984630	0	39	0.0	-58.94	319.73	0.66	-58.28
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004984631	0	40	0.0	-44.63	308.54	1.69	-42.94
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004984632	0	45	0.0	-54.10	344.43	2.51	-51.59
CCC(CC)CS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004984633	0	43	0.0	-35.68	319.73	3.15	-32.53
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004984634	0	43	0.0	-59.41	319.04	1.99	-57.42
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004984635	0	43	0.0	-48.10	329.82	2.76	-45.34
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004984636	0	39	0.0	-41.13	299.80	1.31	-39.82
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004984637	0	42	0.0	-66.41	322.95	1.97	-64.44
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004984638	0	38	-1.0	-55.92	315.14	2.09	-53.83
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004984639	0	38	-1.0	-56.02	310.09	2.01	-54.01
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004984640	0	38	0.0	-65.95	298.43	-0.12	-66.07
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004984641	0	42	0.0	-87.92	340.86	2.26	-85.66
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004984642	0	42	0.0	-61.19	317.88	1.84	-59.35
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004984643	0	40	-1.0	-49.63	312.89	0.57	-49.06
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004984643	1	41	0.0	-44.43	310.15	0.48	-43.95
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004984644	0	43	-1.0	-46.46	333.42	0.81	-45.65
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004984644	1	44	0.0	-45.78	337.54	1.45	-44.33
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004984645	0	41	0.0	-71.56	319.93	0.67	-70.89
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004984646	0	38	-1.0	-50.33	307.11	-4.30	-54.63
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC	REAL250004984647	0	37	-1.0	-49.07	291.86	-0.46	-49.53
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250004984647	1	38	0.0	-43.94	294.94	-0.13	-44.07
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004984648	0	38	-1.0	-50.98	305.91	2.34	-48.64
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004984649	0	47	0.0	-42.19	355.07	3.26	-38.93
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004984650	0	41	-1.0	-48.45	329.82	1.78	-46.67
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004984651	0	47	0.0	-76.66	367.85	2.31	-74.35
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004984652	0	43	-1.0	-46.01	324.44	1.00	-45.01
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004984653	0	41	-1.0	-51.65	314.82	0.75	-50.90
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004984653	1	42	0.0	-51.81	318.84	0.95	-50.86
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004984654	0	42	0.0	-77.03	335.94	2.17	-74.86
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004984655	0	44	0.0	-73.60	341.42	1.45	-72.15
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004984656	0	41	-1.0	-55.93	327.98	2.78	-53.15
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004984657	0	41	-1.0	-57.66	332.80	2.88	-54.78
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004984658	0	41	-1.0	-51.16	332.60	2.60	-48.56
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004984659	0	41	-1.0	-51.26	332.60	2.59	-48.67
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004984660	0	45	0.0	-64.20	340.60	2.66	-61.54
CCC(CC)CS(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250004984661	0	38	0.0	-55.26	298.67	0.96	-54.30
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004984662	0	40	0.0	-42.53	314.08	2.02	-40.51
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004984663	0	41	-1.0	-51.04	317.24	1.05	-49.99
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004984663	1	42	0.0	-49.92	324.04	1.48	-48.44
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004984664	0	38	0.0	-42.74	299.01	-0.01	-42.75
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984665	0	43	-1.0	-47.45	330.70	0.94	-46.51
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984665	1	44	0.0	-48.49	336.81	1.33	-47.16
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004984666	0	39	0.0	-55.08	304.10	1.17	-53.91
CCC(CC)CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004984667	0	39	0.0	-65.81	314.34	-3.06	-68.87
CCC(CC)CS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004984667	1	38	-1.0	-46.90	315.97	-3.38	-50.28
CCC(CC)CS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004984668	0	44	0.0	-63.73	336.35	-0.18	-63.91
CCC(CC)CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004984669	0	42	0.0	-40.93	330.47	2.81	-38.12
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004984670	0	45	0.0	-59.58	332.11	1.34	-58.24
CCC(CC)CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004984671	0	42	0.0	-51.85	330.34	2.53	-49.32
CCC(CC)CS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004984672	0	41	-1.0	-47.09	335.32	3.11	-43.98
CCC(CC)CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004984673	0	41	0.0	-39.69	320.89	1.85	-37.84
CCC(CC)CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004984674	0	44	0.0	-52.54	342.44	2.43	-50.11
CCC(CC)CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004984675	0	39	0.0	-39.05	308.79	1.97	-37.08
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004984676	0	42	0.0	-40.50	323.39	2.14	-38.36
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004984677	0	41	-1.0	-46.99	343.47	0.88	-46.11
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004984677	1	42	0.0	-47.24	339.68	1.10	-46.14
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250004984678	0	38	0.0	-41.91	298.93	1.02	-40.89
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004984679	0	40	-1.0	-49.66	312.86	0.57	-49.09
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004984679	1	41	0.0	-43.94	311.05	0.82	-43.12
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004984680	0	39	0.0	-42.39	300.30	1.24	-41.15
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004984681	0	41	-1.0	-48.96	334.78	1.86	-47.10
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004984682	0	42	0.0	-40.20	318.48	2.06	-38.14
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004984683	0	41	-1.0	-50.65	341.52	0.85	-49.80
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004984683	1	42	0.0	-47.94	344.60	1.18	-46.76
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004984684	0	40	-1.0	-49.10	307.96	0.49	-48.61
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004984684	1	41	0.0	-44.63	315.98	0.90	-43.73
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC	REAL250004984685	0	43	-1.0	-45.82	327.99	1.16	-44.66
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004984685	1	44	0.0	-44.38	329.07	1.45	-42.93
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004984686	0	40	0.0	-71.08	316.96	2.00	-69.08
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004984687	0	42	0.0	-39.46	324.47	2.27	-37.19
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004984688	0	40	0.0	-64.71	315.01	0.66	-64.05
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004984688	1	39	-1.0	-52.06	306.91	-0.78	-52.84
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984689	0	38	0.0	-41.03	298.80	1.26	-39.77
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004984690	0	39	0.0	-65.92	307.34	0.41	-65.51
CCCC(N)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984691	0	40	-1.0	-49.16	313.36	0.31	-48.85
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984691	1	41	0.0	-44.86	321.36	0.72	-44.14
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004984692	0	36	-1.0	-43.93	297.60	-0.28	-44.21
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004984692	1	37	0.0	-40.79	305.80	1.20	-39.59
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250004984693	0	41	-1.0	-50.61	326.41	-1.44	-52.05
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004984693	1	42	0.0	-46.64	328.62	-1.07	-47.71
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250004984694	0	38	0.0	-41.45	294.01	0.93	-40.52
CCCCC(N)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984695	0	43	-1.0	-46.22	337.69	1.08	-45.14
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984695	1	44	0.0	-44.48	342.34	1.55	-42.93
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004984696	0	41	-1.0	-48.95	334.76	1.86	-47.09
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004984697	0	45	0.0	-50.65	340.54	2.64	-48.01
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004984698	0	38	0.0	-60.96	294.32	-0.23	-61.19
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004984699	0	45	0.0	-54.37	336.66	2.32	-52.05
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004984700	0	45	0.0	-43.64	331.72	2.48	-41.16
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004984701	0	42	0.0	-56.12	323.48	1.68	-54.44
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004984702	0	45	0.0	-49.83	333.15	2.87	-46.96
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004984703	0	38	0.0	-42.71	299.01	-0.01	-42.72
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004984704	0	38	0.0	-42.67	299.01	-0.01	-42.68
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004984705	0	45	0.0	-77.54	338.63	1.53	-76.01
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004984706	0	45	0.0	-59.81	332.10	1.34	-58.47
CCC(CC)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004984707	0	44	0.0	-39.82	326.28	1.32	-38.50
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004984708	0	37	-1.0	-53.20	310.00	1.19	-52.01
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004984709	0	38	-1.0	-48.40	303.64	0.21	-48.19
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004984709	1	39	0.0	-51.42	305.59	0.49	-50.93
CCC(CC)CS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004984710	0	39	-1.0	-47.87	306.88	-1.59	-49.46
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004984711	0	42	0.0	-46.74	318.02	2.05	-44.69
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004984712	0	43	0.0	-39.90	327.05	0.45	-39.45
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004984712	1	42	-1.0	-51.02	326.48	-0.65	-51.67
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004984713	0	39	-1.0	-47.99	311.04	-1.49	-49.48
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004984714	0	34	-1.0	-52.82	296.52	0.17	-52.65
CCC(CC)CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004984715	0	39	0.0	-62.67	315.66	-0.48	-63.15
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004984716	0	44	0.0	-63.47	337.81	1.17	-62.30
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004984717	0	41	0.0	-65.32	321.33	0.69	-64.63
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004984718	0	45	0.0	-38.36	329.92	2.55	-35.81
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004984719	0	41	0.0	-40.06	309.28	0.47	-39.59
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004984720	0	39	0.0	-81.09	323.80	0.36	-80.73
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004984720	1	38	-1.0	-55.23	320.33	-0.05	-55.28
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004984721	0	43	0.0	-44.89	323.05	2.17	-42.72
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004984722	0	39	0.0	-57.16	310.87	1.23	-55.93
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004984723	0	44	0.0	-61.51	335.91	-0.49	-62.00
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](N)CC	REAL250004984724	0	37	-1.0	-49.65	296.78	-0.38	-50.03
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250004984724	1	38	0.0	-43.80	294.94	-0.13	-43.93
CCC(CC)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004984725	0	42	0.0	-40.65	324.76	1.74	-38.91
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)COC	REAL250004984726	0	38	-1.0	-47.14	310.66	-2.00	-49.14
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004984727	0	43	0.0	-59.47	330.51	2.25	-57.22
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004984728	0	37	-1.0	-43.57	306.16	-0.18	-43.75
CCC(CC)CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004984729	0	44	0.0	-68.64	323.37	1.00	-67.64
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004984730	0	43	0.0	-59.88	336.87	2.53	-57.35
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004984731	0	39	0.0	-54.35	301.69	0.81	-53.54
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004984732	0	39	0.0	-62.75	309.36	-0.82	-63.57
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984733	0	37	0.0	-43.55	309.47	1.83	-41.72
C#CCNCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984733	1	36	-1.0	-49.35	301.57	0.38	-48.97
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004984734	0	38	-1.0	-48.91	310.40	0.98	-47.93
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004984735	0	38	-1.0	-59.86	318.51	0.54	-59.32
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004984736	0	41	-1.0	-54.61	331.07	2.68	-51.93
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004984737	0	46	0.0	-61.38	354.20	0.97	-60.41
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984738	0	46	-1.0	-46.30	355.14	1.63	-44.67
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984738	1	47	0.0	-45.39	351.36	2.07	-43.32
CCC(CC)CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004984739	0	44	0.0	-40.85	343.01	2.78	-38.07
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004984740	0	42	0.0	-48.90	321.43	2.23	-46.67
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984741	0	41	0.0	-40.26	320.61	1.85	-38.41
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984742	0	44	0.0	-39.91	342.10	2.62	-37.29
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004984743	0	42	0.0	-38.27	330.59	2.57	-35.70
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004984744	0	43	0.0	-69.39	329.96	1.14	-68.25
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004984745	0	45	0.0	-56.94	334.38	2.44	-54.50
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004984746	0	42	0.0	-64.35	319.43	1.88	-62.47
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004984747	0	40	0.0	-64.61	315.00	0.66	-63.95
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004984747	1	39	-1.0	-52.20	306.90	-0.78	-52.98
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004984748	0	37	-1.0	-56.98	306.12	0.99	-55.99
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004984749	0	42	0.0	-42.84	318.09	0.97	-41.87
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004984750	0	43	0.0	-45.11	324.09	0.33	-44.78
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004984750	1	42	-1.0	-47.34	325.94	-0.94	-48.28
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004984751	0	41	-1.0	-49.75	329.84	1.13	-48.62
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004984751	1	42	0.0	-44.55	331.31	1.51	-43.04
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004984752	0	45	0.0	-65.87	341.87	2.65	-63.22
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004984753	0	36	-1.0	-55.23	300.83	-0.88	-56.11
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984754	0	44	-1.0	-49.47	352.59	1.73	-47.74
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984754	1	45	0.0	-44.73	350.75	1.98	-42.75
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004984755	0	40	0.0	-64.76	315.01	0.66	-64.10
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004984755	1	39	-1.0	-52.32	311.01	-0.67	-52.99
CCC(CC)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004984756	0	47	0.0	-40.41	347.51	1.79	-38.62
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004984757	0	45	0.0	-55.05	336.58	2.42	-52.63
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004984758	0	41	-1.0	-49.52	320.23	0.89	-48.63
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004984758	1	42	0.0	-45.39	327.77	1.30	-44.09
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004984759	0	41	0.0	-56.65	320.99	1.73	-54.92
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004984760	0	41	-1.0	-50.01	334.14	2.78	-47.23
CCC(CC)CS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250004984761	0	41	0.0	-40.88	316.14	1.76	-39.12
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004984762	0	39	0.0	-66.49	308.23	0.38	-66.11
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004984763	0	45	0.0	-48.40	330.78	2.65	-45.75
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004984764	0	41	0.0	-62.69	315.54	0.49	-62.20
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004984765	0	37	-1.0	-59.17	310.91	0.21	-58.96
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004984766	0	42	0.0	-43.44	332.37	2.29	-41.15
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004984767	0	45	0.0	-70.61	334.25	2.42	-68.19
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004984768	0	45	0.0	-40.74	340.14	2.64	-38.10
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004984769	0	45	0.0	-55.31	333.95	2.50	-52.81
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004984770	0	41	0.0	-69.24	336.20	0.42	-68.82
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004984770	1	40	-1.0	-50.43	332.74	0.02	-50.41
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004984771	0	44	0.0	-66.45	341.67	2.55	-63.90
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004984772	0	40	-1.0	-57.09	326.09	0.97	-56.12
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=CC(NC)=C1	REAL250004984773	0	41	-1.0	-56.07	335.05	3.01	-53.06
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004984774	0	46	-1.0	-49.50	356.81	1.74	-47.76
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004984774	1	47	0.0	-44.65	359.90	2.07	-42.58
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004984775	0	45	0.0	-56.41	339.47	1.44	-54.97
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004984776	0	47	0.0	-40.22	347.51	1.79	-38.43
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004984777	0	36	-1.0	-47.03	303.60	-0.02	-47.05
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004984777	1	37	0.0	-40.39	300.87	1.12	-39.27
CCC(CC)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004984778	0	42	0.0	-43.16	314.94	1.93	-41.23
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004984779	0	38	-1.0	-50.33	307.11	-4.30	-54.63
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004984780	0	44	-1.0	-48.92	335.54	1.37	-47.55
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004984780	1	45	0.0	-52.34	343.62	1.70	-50.64
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004984781	0	42	-1.0	-45.26	327.36	-0.98	-46.24
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004984781	1	43	0.0	-50.80	322.95	-0.53	-51.33
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004984782	0	47	0.0	-41.53	352.13	1.94	-39.59
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004984783	0	40	-1.0	-47.57	324.90	-0.41	-47.98
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004984784	0	40	0.0	-39.67	310.85	-1.40	-41.07
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004984785	0	40	-1.0	-48.71	306.70	-0.92	-49.63
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004984785	1	41	0.0	-43.58	310.68	0.58	-43.00
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004984786	0	42	0.0	-40.65	331.90	-0.88	-41.53
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004984787	0	43	0.0	-59.52	331.69	2.71	-56.81
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004984788	0	38	-1.0	-46.26	300.91	0.50	-45.76
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004984788	1	39	0.0	-44.68	310.56	0.85	-43.83
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004984789	0	44	-1.0	-51.72	335.78	1.28	-50.44
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004984789	1	45	0.0	-53.10	337.59	1.54	-51.56
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004984790	0	45	0.0	-59.84	335.27	2.00	-57.84
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004984791	0	41	0.0	-76.68	335.89	0.45	-76.23
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004984792	0	42	-1.0	-46.32	335.60	-0.83	-47.15
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004984792	1	43	0.0	-55.40	334.08	-0.62	-56.02
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004984793	0	43	0.0	-75.71	330.72	0.24	-75.47
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004984794	0	41	0.0	-67.71	315.60	0.39	-67.32
CCC(CC)CS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004984795	0	45	0.0	-60.00	347.39	2.88	-57.12
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250004984796	0	38	0.0	-41.46	294.00	0.93	-40.53
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250004984797	0	39	0.0	-49.81	311.56	1.53	-48.28
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984798	0	43	-1.0	-45.84	336.81	1.12	-44.72
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984798	1	44	0.0	-44.23	337.94	1.42	-42.81
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004984799	0	37	-1.0	-51.13	305.46	1.12	-50.01
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004984800	0	42	-1.0	-51.17	329.64	-2.61	-53.78
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004984800	1	43	0.0	-50.82	332.88	-2.35	-53.17
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004984801	0	41	-1.0	-50.65	325.85	0.68	-49.97
CCC(CC)CS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004984802	0	41	0.0	-46.19	316.43	-0.29	-46.48
CCC(CC)CS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004984802	1	40	-1.0	-49.05	312.90	-1.48	-50.53
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004984803	0	42	0.0	-67.39	320.61	0.83	-66.56
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004984804	0	37	0.0	-66.73	299.06	1.11	-65.62
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004984805	0	40	0.0	-66.23	314.26	1.99	-64.24
C=CCC(N)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984806	0	38	-1.0	-45.97	308.01	0.05	-45.92
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984806	1	39	0.0	-43.79	308.18	0.41	-43.38
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004984807	0	38	-1.0	-47.77	301.05	-3.39	-51.16
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004984808	0	38	-1.0	-47.77	301.05	-3.39	-51.16
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004984809	0	42	0.0	-57.97	322.96	1.92	-56.05
CCC(CC)CS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004984810	0	43	0.0	-70.02	340.31	1.57	-68.45
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004984811	0	39	0.0	-52.37	320.20	0.25	-52.12
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004984811	1	38	-1.0	-50.14	311.82	-0.24	-50.38
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004984812	0	45	0.0	-62.01	343.66	2.55	-59.46
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004984813	0	42	-1.0	-48.00	330.43	-0.93	-48.93
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004984813	1	43	0.0	-48.99	338.54	-0.58	-49.57
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004984814	0	45	0.0	-42.43	332.55	2.74	-39.69
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004984815	0	45	0.0	-61.92	343.55	2.53	-59.39
CCC(CC)CS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004984816	0	39	0.0	-75.08	326.38	0.54	-74.54
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004984817	0	42	0.0	-40.16	319.83	1.66	-38.50
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004984818	0	42	0.0	-40.37	320.33	1.63	-38.74
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004984819	0	42	0.0	-39.87	325.49	2.18	-37.69
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004984820	0	45	0.0	-42.67	337.35	2.74	-39.93
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004984821	0	39	0.0	-49.68	318.58	0.19	-49.49
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004984822	0	45	0.0	-39.33	339.31	2.65	-36.68
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004984823	0	43	-1.0	-48.20	328.14	0.85	-47.35
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004984823	1	44	0.0	-48.62	329.01	1.10	-47.52
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004984824	0	42	0.0	-52.58	323.80	1.94	-50.64
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004984825	0	45	0.0	-45.09	332.67	2.39	-42.70
CCC(CC)CS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004984826	0	42	0.0	-67.41	331.68	-0.73	-68.14
CCC(CC)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004984827	0	43	0.0	-43.28	332.82	2.80	-40.48
CCC(CC)CS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004984828	0	38	-1.0	-54.72	313.35	0.02	-54.70
CCC(CC)CS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004984829	0	43	0.0	-68.75	335.41	1.53	-67.22
CCC(CC)CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004984830	0	42	0.0	-67.14	331.76	1.23	-65.91
CCC(CC)CS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004984831	0	45	0.0	-73.31	351.22	1.94	-71.37
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004984832	0	42	0.0	-69.61	324.07	1.00	-68.61
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004984833	0	42	0.0	-54.28	318.92	0.84	-53.44
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004984834	0	40	-1.0	-48.31	332.30	-0.24	-48.55
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004984834	1	41	0.0	-38.20	328.08	0.01	-38.19
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004984835	0	45	0.0	-37.81	343.93	2.93	-34.88
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984836	0	44	0.0	-64.08	339.77	1.51	-62.57
CCC(CC)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004984837	0	42	0.0	-64.54	330.26	1.41	-63.13
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984838	0	41	0.0	-52.87	320.35	1.81	-51.06
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004984839	0	45	0.0	-68.13	338.63	1.52	-66.61
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004984840	0	41	-1.0	-48.35	324.28	-1.23	-49.58
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004984841	0	45	0.0	-66.12	343.39	2.42	-63.70
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004984842	0	45	0.0	-41.64	340.31	2.31	-39.33
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004984843	0	45	0.0	-40.44	340.41	2.38	-38.06
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004984844	0	43	0.0	-49.51	333.08	-0.26	-49.77
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004984845	0	39	-1.0	-48.77	312.39	0.70	-48.07
CCC(CC)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004984845	1	40	0.0	-50.62	315.81	0.96	-49.66
CCC(CC)CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004984846	0	38	0.0	-67.13	309.82	0.01	-67.12
CCC(CC)CS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004984847	0	47	0.0	-55.12	352.23	2.31	-52.81
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004984848	0	44	-1.0	-47.49	338.34	1.64	-45.85
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004984848	1	45	0.0	-45.63	337.91	1.94	-43.69
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004984849	0	38	-1.0	-58.20	311.39	-0.16	-58.36
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004984850	0	45	0.0	-66.46	338.94	1.39	-65.07
CCOCCC(N)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984851	0	44	-1.0	-50.20	347.38	-0.43	-50.63
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984851	1	45	0.0	-46.40	350.48	-0.10	-46.50
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004984852	0	45	0.0	-41.35	340.29	2.32	-39.03
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004984853	0	43	0.0	-66.76	332.28	-0.68	-67.44
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984854	0	42	0.0	-52.39	333.15	2.37	-50.02
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004984855	0	45	0.0	-66.08	335.67	2.55	-63.53
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004984856	0	46	-1.0	-51.82	348.46	1.63	-50.19
CCC(CC)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004984856	1	47	0.0	-42.13	344.81	1.86	-40.27
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004984857	0	45	0.0	-68.22	338.63	1.52	-66.70
CCC(CC)CS(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004984858	0	44	-1.0	-52.78	349.99	2.27	-50.51
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004984859	0	41	0.0	-83.56	336.80	0.35	-83.21
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004984860	0	35	-1.0	-50.55	286.62	0.07	-50.48
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004984861	0	37	-1.0	-53.98	314.83	-0.81	-54.79
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004984861	1	38	0.0	-83.01	313.37	-0.49	-83.50
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004984862	0	42	0.0	-60.84	321.62	0.76	-60.08
CCC(CC)CS(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004984863	0	41	-1.0	-47.04	329.64	0.89	-46.15
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004984864	0	40	0.0	-68.06	319.66	1.12	-66.94
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004984865	0	35	-1.0	-52.62	290.85	0.17	-52.45
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCON	REAL250004984866	0	38	-1.0	-50.33	308.16	-0.08	-50.41
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004984867	0	47	0.0	-41.33	351.18	1.99	-39.34
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004984868	0	43	0.0	-48.39	325.29	1.02	-47.37
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004984868	1	42	-1.0	-47.22	325.40	-0.14	-47.36
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004984869	0	39	0.0	-69.12	317.62	-1.60	-70.72
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004984869	1	39	0.0	-86.12	322.45	-1.51	-87.63
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004984869	1	38	-1.0	-48.18	314.15	-2.01	-50.19
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004984870	0	45	0.0	-37.72	335.97	2.85	-34.87
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250004984871	0	38	-1.0	-44.94	306.78	-2.21	-47.15
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004984872	0	44	0.0	-39.81	326.27	1.33	-38.48
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004984873	0	44	0.0	-39.91	326.68	1.31	-38.60
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004984874	0	45	0.0	-37.77	340.07	2.96	-34.81
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004984875	0	43	0.0	-47.56	331.55	2.09	-45.47
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004984876	0	47	0.0	-42.01	356.11	2.07	-39.94
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004984877	0	45	0.0	-66.18	339.78	2.67	-63.51
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004984878	0	38	-1.0	-52.56	302.08	0.82	-51.74
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004984879	0	43	0.0	-67.13	333.76	2.47	-64.66
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004984880	0	43	0.0	-43.58	318.98	-0.79	-44.37
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004984881	0	41	0.0	-41.87	317.46	0.79	-41.08
CCC(CC)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004984882	0	41	0.0	-41.21	312.53	0.71	-40.50
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004984883	0	42	0.0	-58.97	318.76	0.95	-58.02
CCC(CC)CS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004984884	0	41	0.0	-74.83	326.42	-1.22	-76.05
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984885	0	41	-1.0	-45.46	343.67	0.99	-44.47
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004984886	0	34	-1.0	-42.90	284.59	-1.04	-43.94
CCOCC(N)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984887	0	41	-1.0	-47.83	333.05	-1.09	-48.92
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984888	0	40	-1.0	-49.77	318.28	0.39	-49.38
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(CC)CC	REAL250004984888	1	41	0.0	-44.70	321.36	0.72	-43.98
CCC(CC)CS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004984889	0	45	0.0	-54.88	338.98	2.26	-52.62
CCC(CC)CS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004984890	0	41	0.0	-68.38	321.45	0.57	-67.81
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004984891	0	42	0.0	-44.26	321.79	1.42	-42.84
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004984892	0	43	0.0	-57.36	326.52	1.18	-56.18
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004984893	0	43	0.0	-68.15	325.56	2.27	-65.88
CCC(CC)CS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004984894	0	43	0.0	-69.71	336.29	-0.65	-70.36
CCC(CC)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004984895	0	43	0.0	-70.00	329.07	2.65	-67.35
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004984896	0	42	0.0	-68.05	326.78	0.88	-67.17
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004984897	0	43	0.0	-68.90	332.28	1.70	-67.20
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004984898	0	45	0.0	-54.62	339.68	2.32	-52.30
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004984899	0	45	0.0	-66.75	340.04	1.49	-65.26
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004984900	0	43	0.0	-54.67	325.28	2.20	-52.47
CCC(CC)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004984901	0	43	0.0	-55.48	330.42	2.29	-53.19
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004984902	0	42	0.0	-78.75	333.71	1.13	-77.62
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004984903	0	42	0.0	-69.89	334.57	1.16	-68.73
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004984904	0	40	0.0	-76.32	314.29	1.04	-75.28
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004984905	0	40	0.0	-58.55	314.43	1.80	-56.75
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004984906	0	38	-1.0	-43.41	312.18	0.33	-43.08
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004984907	0	42	-1.0	-47.90	324.47	-0.57	-48.47
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004984907	1	43	0.0	-39.04	326.45	0.71	-38.33
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004984908	0	43	0.0	-41.37	326.78	2.45	-38.92
CCC(CC)CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004984909	0	42	0.0	-58.36	325.41	1.88	-56.48
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004984910	0	47	0.0	-54.95	353.95	2.03	-52.92
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004984911	0	40	-1.0	-50.23	316.10	0.47	-49.76
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004984911	1	41	0.0	-44.14	319.20	0.79	-43.35
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004984912	0	40	-1.0	-46.93	318.11	0.51	-46.42
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004984912	1	41	0.0	-44.21	319.20	0.79	-43.42
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004984913	0	41	0.0	-41.89	319.22	1.11	-40.78
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004984914	0	39	0.0	-39.90	304.48	1.75	-38.15
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004984915	0	41	0.0	-41.87	319.64	1.14	-40.73
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004984916	0	43	0.0	-74.40	325.61	1.81	-72.59
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004984917	0	42	0.0	-38.06	321.56	2.51	-35.55
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004984918	0	40	0.0	-73.62	315.55	1.20	-72.42
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004984919	0	42	0.0	-48.67	316.35	3.06	-45.61
CCC(CC)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004984920	0	40	0.0	-49.35	309.74	2.01	-47.34
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004984921	0	35	-1.0	-54.20	296.67	0.48	-53.72
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004984922	0	37	0.0	-49.79	294.79	1.21	-48.58
CCC(CC)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004984923	0	40	0.0	-48.03	309.79	1.80	-46.23
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004984924	0	43	0.0	-66.93	327.15	2.75	-64.18
C=CCCC(N)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004984925	0	38	-1.0	-46.49	313.71	0.54	-45.95
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004984925	1	39	0.0	-45.66	314.86	0.86	-44.80
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004984926	0	44	0.0	-41.95	340.71	1.89	-40.06
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004984927	0	36	0.0	-83.52	313.16	0.92	-82.60
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004984928	0	44	0.0	-41.94	340.72	1.89	-40.05
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004984929	0	42	0.0	-60.53	327.96	2.53	-58.00
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004984930	0	40	0.0	-40.20	321.25	2.27	-37.93
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004984931	0	39	0.0	-56.59	300.72	1.29	-55.30
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004984932	0	40	0.0	-74.41	309.84	2.37	-72.04
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004984933	0	38	0.0	-68.66	297.29	0.13	-68.53
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004984934	0	44	0.0	-50.72	327.88	0.91	-49.81
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004984935	0	45	0.0	-41.28	328.52	1.59	-39.69
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004984936	0	42	0.0	-60.46	321.74	1.65	-58.81
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004984937	0	41	-1.0	-49.51	335.78	3.14	-46.37
CCC(CC)S(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004984938	0	43	0.0	-52.70	336.06	0.80	-51.90
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004984939	0	41	-1.0	-50.83	343.25	1.30	-49.53
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004984939	1	42	0.0	-56.42	344.38	1.60	-54.82
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004984940	0	38	0.0	-61.24	296.05	0.02	-61.22
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004984941	0	37	0.0	-80.97	299.85	0.58	-80.39
CCC(CC)S(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004984942	0	39	-1.0	-46.63	317.45	-1.64	-48.27
CCC(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004984943	0	39	0.0	-45.73	306.28	0.99	-44.74
CCC(CC)S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004984944	0	44	0.0	-64.23	327.83	1.82	-62.41
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004984945	0	47	0.0	-63.72	339.96	1.82	-61.90
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004984946	0	38	-1.0	-48.08	321.76	0.49	-47.59
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004984946	1	39	0.0	-51.12	322.47	0.79	-50.33
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004984947	0	42	0.0	-68.45	320.54	1.14	-67.31
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004984948	0	43	0.0	-51.28	330.12	2.77	-48.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004984949	0	42	0.0	-46.76	319.22	2.84	-43.92
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004984950	0	39	0.0	-60.51	309.89	1.72	-58.79
CCC(CC)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004984951	0	36	0.0	-78.49	304.79	-0.08	-78.57
CCC(CC)S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004984951	1	35	-1.0	-54.29	300.90	-0.50	-54.79
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004984952	0	35	-1.0	-48.49	288.18	0.57	-47.92
CCC(CC)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004984953	0	42	0.0	-76.74	350.22	1.68	-75.06
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004984954	0	39	0.0	-70.03	309.56	-0.52	-70.55
CCC(CC)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004984955	0	39	0.0	-59.45	310.79	0.74	-58.71
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004984956	0	40	0.0	-84.94	320.52	1.28	-83.66
CCC(CC)S(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004984957	0	42	-1.0	-52.08	327.49	1.55	-50.53
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004984957	1	43	0.0	-53.84	330.89	1.80	-52.04
CCC(CC)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004984958	0	41	0.0	-82.74	332.41	2.95	-79.79
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004984959	0	47	0.0	-47.17	345.14	1.77	-45.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004984960	0	42	0.0	-57.19	321.19	2.12	-55.07
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004984961	0	39	0.0	-71.68	310.08	0.73	-70.95
CCC(CC)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004984962	0	39	0.0	-63.93	308.76	1.53	-62.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004984963	0	40	0.0	-52.48	312.18	-1.15	-53.63
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004984964	0	41	-1.0	-48.19	333.58	-0.79	-48.98
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004984965	0	39	0.0	-39.74	300.74	0.73	-39.01
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004984966	0	42	0.0	-68.68	324.22	1.17	-67.51
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004984967	0	42	0.0	-46.22	313.37	1.16	-45.06
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004984968	0	42	0.0	-57.56	317.69	0.95	-56.61
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004984969	0	45	0.0	-47.37	329.62	1.68	-45.69
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004984970	0	42	0.0	-69.96	324.67	1.22	-68.74
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004984971	0	42	0.0	-64.21	324.63	2.24	-61.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004984972	0	38	-1.0	-52.53	314.02	2.13	-50.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004984973	0	41	0.0	-36.56	312.80	2.58	-33.98
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004984974	0	43	0.0	-37.64	336.29	3.09	-34.55
CCC(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004984975	0	43	0.0	-43.24	328.70	2.09	-41.15
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004984976	0	43	0.0	-48.66	336.81	0.61	-48.05
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004984977	0	40	0.0	-65.08	311.29	0.14	-64.94
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004984978	0	37	0.0	-43.59	293.76	1.70	-41.89
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004984979	0	43	0.0	-72.82	338.03	2.87	-69.95
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004984980	0	41	0.0	-56.80	318.50	0.03	-56.77
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004984981	0	43	0.0	-57.64	318.21	0.76	-56.88
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004984982	0	37	0.0	-46.51	287.58	0.10	-46.41
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004984983	0	35	-1.0	-45.59	308.89	0.32	-45.27
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004984984	0	39	0.0	-81.72	321.95	0.54	-81.18
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(CN)O1	REAL250004984984	1	38	-1.0	-54.01	318.91	0.16	-53.85
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004984985	0	39	0.0	-43.91	310.25	0.42	-43.49
CCC(CC)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004984986	0	42	0.0	-53.53	337.64	3.03	-50.50
CCC(CC)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004984987	0	43	0.0	-59.74	335.63	2.79	-56.95
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004984988	0	34	-1.0	-52.37	291.50	-4.03	-56.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004984988	1	35	0.0	-56.14	294.97	-3.65	-59.79
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004984989	0	36	0.0	-58.77	300.39	0.24	-58.53
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004984990	0	43	0.0	-57.96	325.33	2.48	-55.48
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004984991	0	43	0.0	-54.59	339.35	2.76	-51.83
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004984992	0	45	0.0	-68.98	330.88	1.67	-67.31
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004984993	0	37	0.0	-41.64	289.21	1.34	-40.30
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004984994	0	42	0.0	-54.05	325.11	2.07	-51.98
CCC(CC)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004984995	0	40	0.0	-73.11	311.93	2.34	-70.77
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004984996	0	40	0.0	-59.69	304.11	1.58	-58.11
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004984997	0	40	0.0	-48.61	310.52	2.32	-46.29
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004984998	0	39	0.0	-66.51	303.21	1.52	-64.99
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004984999	0	35	-1.0	-56.22	295.40	1.64	-54.58
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004985000	0	35	-1.0	-56.75	295.27	1.66	-55.09
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004985001	0	39	0.0	-88.12	321.55	1.84	-86.28
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004985002	0	39	0.0	-61.94	303.49	1.52	-60.42
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004985003	0	41	-1.0	-50.45	336.88	2.20	-48.25
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004985004	0	37	-1.0	-44.20	292.21	0.34	-43.86
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004985004	1	38	0.0	-45.19	295.36	0.12	-45.07
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004985005	0	40	-1.0	-50.28	316.08	0.45	-49.83
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004985005	1	41	0.0	-44.12	318.78	0.76	-43.36
CCC(CC)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004985006	0	38	0.0	-72.20	305.54	0.33	-71.87
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004985007	0	35	-1.0	-49.46	295.20	-4.66	-54.12
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004985008	0	35	-1.0	-51.78	290.63	1.94	-49.84
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004985009	0	44	0.0	-42.18	335.89	2.83	-39.35
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004985010	0	38	-1.0	-49.35	315.01	1.42	-47.93
CCC(CC)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004985011	0	44	0.0	-76.90	348.53	1.89	-75.01
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004985012	0	40	-1.0	-46.84	309.82	0.47	-46.37
CCC(CC)S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004985013	0	38	-1.0	-52.51	300.42	0.41	-52.10
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004985013	1	39	0.0	-52.79	304.44	0.60	-52.19
CCC(CC)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004985014	0	42	0.0	-40.67	336.30	2.62	-38.05
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004985015	0	39	0.0	-77.57	321.55	1.83	-75.74
CCC(CC)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004985016	0	41	0.0	-74.39	327.03	1.11	-73.28
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004985017	0	38	-1.0	-56.73	313.59	2.44	-54.29
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004985018	0	38	-1.0	-57.79	313.06	2.42	-55.37
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004985019	0	38	-1.0	-51.91	317.78	2.24	-49.67
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004985020	0	38	-1.0	-52.05	317.79	2.23	-49.82
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004985021	0	42	0.0	-64.20	320.86	2.21	-61.99
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004985022	0	37	0.0	-42.65	294.35	1.57	-41.08
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004985023	0	39	-1.0	-57.36	320.27	2.97	-54.39
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004985024	0	38	-1.0	-51.86	302.32	0.67	-51.19
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004985024	1	39	0.0	-50.27	305.10	1.05	-49.22
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985025	0	40	-1.0	-51.14	315.14	0.53	-50.61
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985025	1	41	0.0	-48.86	317.49	0.89	-47.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004985026	0	43	0.0	-66.40	330.46	2.87	-63.53
CCC(CC)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004985027	0	36	0.0	-66.35	299.93	-3.41	-69.76
CCC(CC)S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004985027	1	35	-1.0	-47.08	296.65	-3.80	-50.88
CCC(CC)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004985028	0	41	0.0	-63.74	316.61	-0.63	-64.37
CCC(CC)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004985029	0	39	0.0	-41.47	315.66	2.45	-39.02
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004985030	0	42	0.0	-60.22	317.72	0.99	-59.23
CCC(CC)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004985031	0	39	0.0	-52.47	315.53	2.16	-50.31
CCC(CC)S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004985032	0	38	-1.0	-47.36	315.58	2.66	-44.70
CCC(CC)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004985033	0	38	0.0	-39.69	301.58	1.43	-38.26
CCC(CC)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004985034	0	41	0.0	-52.50	322.71	1.98	-50.52
CCC(CC)S(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004985035	0	43	0.0	-51.63	320.17	0.92	-50.71
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004985036	0	39	0.0	-40.75	303.65	1.69	-39.06
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004985037	0	38	-1.0	-47.30	324.15	0.45	-46.85
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004985037	1	39	0.0	-47.80	324.87	0.73	-47.07
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004985038	0	37	-1.0	-47.03	294.22	-0.18	-47.21
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004985038	1	38	0.0	-45.11	295.76	0.14	-44.97
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004985039	0	38	-1.0	-51.81	315.46	1.44	-50.37
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004985040	0	39	0.0	-40.69	303.66	1.69	-39.00
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004985041	0	38	-1.0	-50.81	322.20	0.43	-50.38
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004985041	1	39	0.0	-47.83	324.86	0.73	-47.10
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004985042	0	37	-1.0	-46.94	294.28	-0.16	-47.10
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004985042	1	38	0.0	-43.05	293.32	0.60	-42.45
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC	REAL250004985043	0	40	-1.0	-50.20	311.89	0.58	-49.62
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004985043	1	41	0.0	-44.89	314.68	1.10	-43.79
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004985044	0	37	0.0	-71.29	297.65	1.58	-69.71
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004985045	0	39	0.0	-39.42	304.73	1.82	-37.60
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004985046	0	45	0.0	-69.32	343.13	2.92	-66.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004985047	0	37	0.0	-65.04	295.69	0.23	-64.81
CCC(CC)S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004985047	1	36	-1.0	-52.96	292.52	-1.13	-54.09
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004985048	0	41	-1.0	-47.39	338.77	2.20	-45.19
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004985049	0	45	0.0	-72.05	343.30	2.96	-69.09
CCC(CC)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004985050	0	43	0.0	-71.15	337.84	1.88	-69.27
CCCC(N)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985051	0	37	-1.0	-46.67	300.90	-0.02	-46.69
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985051	1	38	0.0	-44.96	301.63	0.27	-44.69
CCC(CC)S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004985052	0	33	-1.0	-44.73	282.78	-0.65	-45.38
CCC(CC)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004985052	1	34	0.0	-42.64	284.81	0.76	-41.88
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250004985053	0	38	-1.0	-47.42	313.07	-1.73	-49.15
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004985053	1	39	0.0	-47.07	314.23	-1.41	-48.48
CCCCC(N)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985054	0	40	-1.0	-46.61	322.40	0.76	-45.85
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985054	1	41	0.0	-44.78	323.12	1.05	-43.73
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004985055	0	38	-1.0	-51.83	315.45	1.44	-50.39
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004985056	0	42	0.0	-50.58	320.80	2.19	-48.39
CCC(CC)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004985057	0	42	0.0	-60.39	337.58	2.26	-58.13
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004985058	0	42	0.0	-54.38	316.92	1.86	-52.52
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004985059	0	42	0.0	-43.96	316.90	2.10	-41.86
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004985060	0	39	0.0	-56.17	303.74	1.23	-54.94
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004985061	0	42	0.0	-51.22	313.78	2.94	-48.28
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004985062	0	35	-1.0	-50.21	300.84	1.75	-48.46
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004985063	0	42	0.0	-78.18	324.23	1.18	-77.00
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004985064	0	42	0.0	-60.10	317.71	0.99	-59.11
CCC(CC)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004985065	0	41	0.0	-41.58	314.37	0.86	-40.72
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004985066	0	34	-1.0	-53.28	290.69	0.76	-52.52
CCC(CC)S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004985067	0	36	-1.0	-48.67	292.49	-1.93	-50.60
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004985068	0	39	0.0	-47.71	303.21	1.69	-46.02
CCC(CC)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004985069	0	40	0.0	-40.24	312.66	0.12	-40.12
CCC(CC)S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004985069	1	39	-1.0	-51.85	312.09	-0.99	-52.84
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004985070	0	36	-1.0	-48.69	292.49	-1.93	-50.62
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004985071	0	31	-1.0	-53.72	281.70	-0.20	-53.92
CCC(CC)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004985072	0	36	0.0	-62.88	296.34	-0.90	-63.78
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004985073	0	34	-1.0	-57.92	303.91	-1.70	-59.62
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004985073	1	35	0.0	-82.12	307.37	-1.31	-83.43
CCC(CC)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004985074	0	41	0.0	-63.67	318.49	0.74	-62.93
CCC(CC)S(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004985075	0	34	-1.0	-48.52	299.75	-0.01	-48.53
CCC(CC)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004985076	0	38	0.0	-65.47	301.58	0.25	-65.22
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(N)S1	REAL250004985077	0	34	-1.0	-53.17	298.77	0.37	-52.80
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004985078	0	42	0.0	-43.32	342.45	1.58	-41.74
C=CCC1(C(=O)[N-]S(=O)(=O)C(CC)CC)CCC[NH2+]1	REAL250004985079	0	43	0.0	-45.49	333.46	3.31	-42.18
CCC(CC)S(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004985080	0	39	-1.0	-60.58	318.87	-1.09	-61.67
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004985081	0	42	0.0	-39.18	315.32	2.30	-36.88
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004985082	0	38	0.0	-59.83	294.60	-0.17	-60.00
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004985083	0	36	-1.0	-58.14	304.04	0.03	-58.11
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004985084	0	36	0.0	-81.48	304.06	-0.10	-81.58
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004985084	1	35	-1.0	-55.44	301.02	-0.48	-55.92
CCC(CC)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004985085	0	40	0.0	-45.37	308.25	1.81	-43.56
CCC(CC)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004985086	0	36	0.0	-55.36	290.48	0.76	-54.60
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004985087	0	41	0.0	-61.83	316.17	-0.94	-62.77
CCC(CC)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004985088	0	43	0.0	-42.52	340.48	1.26	-41.26
CCC(CC)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004985089	0	39	0.0	-40.76	305.45	1.32	-39.44
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004985090	0	35	-1.0	-46.24	296.87	2.03	-44.21
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)COC	REAL250004985091	0	35	-1.0	-45.75	292.37	-2.56	-48.31
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1C	REAL250004985092	0	41	-1.0	-45.92	324.40	2.67	-43.25
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C1=CC=C(C)C=C1	REAL250004985093	0	41	-1.0	-52.16	336.44	2.09	-50.07
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004985094	0	40	0.0	-59.86	315.58	1.91	-57.95
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004985095	0	34	-1.0	-48.50	288.23	-0.41	-48.91
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004985096	0	41	0.0	-69.31	308.98	0.66	-68.65
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004985097	0	40	0.0	-60.09	317.58	2.09	-58.00
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004985098	0	36	0.0	-63.73	294.97	-1.17	-64.90
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004985099	0	39	0.0	-72.23	312.71	1.61	-70.62
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004985100	0	43	0.0	-48.30	333.52	3.77	-44.53
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004985101	0	37	0.0	-70.38	311.89	-0.96	-71.34
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004985101	1	36	-1.0	-47.40	308.00	-1.39	-48.79
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004985102	0	35	-1.0	-47.26	290.01	1.20	-46.06
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004985103	0	35	-1.0	-60.09	298.77	0.08	-60.01
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004985104	0	38	-1.0	-54.46	311.20	2.25	-52.21
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004985105	0	47	0.0	-39.42	350.31	3.23	-36.19
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004985106	0	43	0.0	-62.18	335.40	0.48	-61.70
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985107	0	43	-1.0	-50.24	334.33	1.12	-49.12
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985107	1	44	0.0	-44.03	337.41	1.43	-42.60
CCC(CC)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004985108	0	41	0.0	-40.95	323.27	2.33	-38.62
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004985109	0	39	0.0	-48.54	303.99	1.53	-47.01
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985110	0	38	0.0	-40.30	300.87	1.39	-38.91
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985111	0	41	0.0	-39.92	322.38	2.16	-37.76
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004985112	0	39	0.0	-38.32	311.28	2.14	-36.18
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004985113	0	34	-1.0	-55.86	302.66	-1.68	-57.54
CCC(CC)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004985114	0	40	0.0	-70.00	315.15	0.79	-69.21
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004985115	0	42	0.0	-57.56	319.97	2.10	-55.46
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004985116	0	38	0.0	-85.68	321.10	-1.77	-87.45
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004985117	0	39	0.0	-65.11	304.63	1.51	-63.60
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004985118	0	37	0.0	-65.00	295.69	0.23	-64.77
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004985118	1	36	-1.0	-53.14	292.51	-1.13	-54.27
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004985119	0	34	-1.0	-57.77	291.73	0.64	-57.13
CCC(CC)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004985120	0	39	0.0	-42.72	303.47	0.66	-42.06
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004985121	0	40	0.0	-45.28	309.69	-0.01	-45.29
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004985121	1	39	-1.0	-47.43	306.61	-1.37	-48.80
CCC(CC)S(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004985122	0	39	-1.0	-52.85	319.74	2.64	-50.21
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004985123	0	38	-1.0	-50.09	310.10	0.68	-49.41
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004985123	1	39	0.0	-44.67	311.99	1.08	-43.59
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004985124	0	42	0.0	-66.49	327.06	2.28	-64.21
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004985125	0	40	0.0	-82.73	324.21	3.09	-79.64
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004985126	0	33	-1.0	-55.94	286.02	-1.24	-57.18
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985127	0	41	-1.0	-49.73	332.85	1.28	-48.45
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985127	1	42	0.0	-44.61	335.94	1.61	-43.00
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004985128	0	37	0.0	-65.01	295.27	0.21	-64.80
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004985128	1	36	-1.0	-53.02	292.10	-1.15	-54.17
CCC(CC)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004985129	0	44	0.0	-40.30	327.78	1.33	-38.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004985130	0	42	0.0	-55.91	317.26	2.00	-53.91
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004985131	0	38	-1.0	-50.38	305.01	0.47	-49.91
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004985131	1	39	0.0	-44.87	305.70	1.38	-43.49
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004985132	0	38	0.0	-56.65	301.25	1.27	-55.38
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004985133	0	38	-1.0	-50.24	314.39	2.33	-47.91
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250004985134	0	38	0.0	-41.67	298.70	1.27	-40.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004985135	0	39	-1.0	-57.67	320.71	2.97	-54.70
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004985136	0	42	0.0	-49.42	315.96	2.28	-47.14
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004985137	0	38	0.0	-62.64	296.22	0.04	-62.60
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004985138	0	34	-1.0	-59.28	291.59	-0.22	-59.50
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004985139	0	39	0.0	-43.27	313.05	1.87	-41.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004985140	0	42	0.0	-69.67	314.43	2.27	-67.40
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004985141	0	42	0.0	-41.03	324.92	2.33	-38.70
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004985142	0	42	0.0	-55.32	314.65	2.07	-53.25
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004985143	0	38	0.0	-69.20	316.46	-0.04	-69.24
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004985143	1	37	-1.0	-50.64	313.00	-0.44	-51.08
CCC(CC)S(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004985144	0	41	0.0	-67.17	327.26	2.19	-64.98
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004985145	0	42	0.0	-86.93	339.23	2.57	-84.36
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004985146	0	39	-1.0	-56.15	318.23	2.90	-53.25
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004985147	0	37	-1.0	-57.97	311.70	0.63	-57.34
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(NC)=C1	REAL250004985148	0	38	-1.0	-56.29	315.73	2.59	-53.70
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004985149	0	43	-1.0	-50.15	338.01	1.24	-48.91
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004985149	1	44	0.0	-45.00	341.10	1.57	-43.43
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004985150	0	42	0.0	-56.89	319.78	1.09	-55.80
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004985151	0	43	0.0	-61.78	319.49	2.32	-59.46
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004985152	0	44	0.0	-40.27	328.21	1.36	-38.91
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004985153	0	45	0.0	-39.12	345.26	2.86	-36.26
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004985154	0	33	-1.0	-44.02	281.59	-0.60	-44.62
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004985154	1	34	0.0	-40.80	286.06	0.76	-40.04
CCC(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004985155	0	39	0.0	-43.77	300.54	1.60	-42.17
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004985156	0	35	-1.0	-51.21	292.30	-4.67	-55.88
CCC(CC)S(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004985157	0	41	-1.0	-49.79	320.72	1.01	-48.78
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004985157	1	42	0.0	-52.94	324.26	1.28	-51.66
CCC(CC)S(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004985158	0	44	-1.0	-49.74	332.07	1.72	-48.02
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004985158	1	45	0.0	-51.47	332.68	1.89	-49.58
CCC(CC)S(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004985159	0	40	-1.0	-50.05	312.53	0.78	-49.27
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004985160	0	39	-1.0	-47.21	309.00	-1.31	-48.52
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004985160	1	40	0.0	-45.41	315.28	-1.05	-46.46
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004985161	0	44	0.0	-41.50	332.38	1.49	-40.01
CCC(CC)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004985162	0	45	0.0	-58.74	343.36	3.20	-55.54
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004985163	0	42	0.0	-90.73	342.63	2.60	-88.13
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC	REAL250004985164	0	40	-1.0	-50.82	334.46	0.00	-50.82
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004985164	1	41	0.0	-54.63	335.59	0.31	-54.32
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004985165	0	37	-1.0	-48.29	310.08	-0.78	-49.07
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004985166	0	45	0.0	-64.44	343.42	2.05	-62.39
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004985167	0	37	0.0	-39.95	291.78	-1.87	-41.82
CCC(CC)S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004985168	0	37	-1.0	-50.19	300.12	-1.43	-51.62
CCC(CC)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004985168	1	38	0.0	-43.41	291.35	0.11	-43.30
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004985169	0	39	0.0	-40.63	312.17	-1.33	-41.96
CCC(CC)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004985170	0	40	0.0	-60.08	311.99	2.23	-57.85
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004985171	0	41	0.0	-43.80	331.30	0.42	-43.38
CCC(CC)S(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004985172	0	41	-1.0	-51.73	315.97	0.89	-50.84
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004985172	1	42	0.0	-53.59	318.60	1.12	-52.47
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(N)C(C)=NS1	REAL250004985173	0	34	-1.0	-49.71	297.05	0.02	-49.69
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004985174	0	42	0.0	-60.07	319.57	1.69	-58.38
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004985175	0	38	0.0	-43.56	312.37	-1.55	-45.11
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004985175	1	37	-1.0	-44.49	308.90	-1.94	-46.43
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004985176	0	45	0.0	-62.19	328.22	2.22	-59.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004985177	0	38	0.0	-76.59	316.15	0.00	-76.59
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004985178	0	34	-1.0	-42.52	296.13	-0.21	-42.73
CCC(CC)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004985179	0	43	0.0	-51.10	330.04	-0.64	-51.74
CCC(CC)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004985180	0	45	0.0	-58.77	343.79	3.22	-55.55
CCC(CC)S(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004985181	0	44	-1.0	-47.32	332.41	1.30	-46.02
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004985181	1	45	0.0	-52.70	341.76	1.66	-51.04
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004985182	0	41	0.0	-75.27	327.51	-0.73	-76.00
CCC(CC)S(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004985183	0	39	-1.0	-46.55	315.86	-1.28	-47.83
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004985183	1	40	0.0	-56.33	319.69	-0.97	-57.30
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004985184	0	45	0.0	-58.90	331.01	1.62	-57.28
CCC(CC)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004985185	0	45	0.0	-53.70	341.60	2.16	-51.54
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004985186	0	39	0.0	-55.95	316.85	1.56	-54.39
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004985187	0	40	0.0	-64.03	309.02	-0.42	-64.45
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004985188	0	40	-1.0	-50.31	332.02	0.83	-49.48
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004985189	0	38	0.0	-68.21	300.79	0.02	-68.19
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004985190	0	43	0.0	-60.57	328.90	2.35	-58.22
CCC(CC)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004985191	0	42	0.0	-60.14	327.62	2.43	-57.71
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985192	0	40	-1.0	-46.58	321.99	0.75	-45.83
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985192	1	41	0.0	-44.86	323.55	1.08	-43.78
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004985193	0	40	-1.0	-49.29	331.40	0.40	-48.89
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004985194	0	34	-1.0	-52.00	291.07	0.77	-51.23
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004985195	0	43	0.0	-69.87	332.22	-0.63	-70.50
CCC(CC)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004985196	0	45	0.0	-57.94	342.18	2.69	-55.25
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004985197	0	43	0.0	-51.28	333.71	1.41	-49.87
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004985198	0	39	-1.0	-52.91	311.64	-2.96	-55.87
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004985198	1	40	0.0	-51.46	313.14	-2.81	-54.27
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004985199	0	45	0.0	-39.31	338.37	2.82	-36.49
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004985200	0	38	-1.0	-50.94	306.53	0.26	-50.68
CCC(CC)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004985201	0	38	0.0	-47.01	302.04	-0.63	-47.64
CCC(CC)S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004985201	1	37	-1.0	-49.83	298.08	-1.85	-51.68
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004985202	0	39	0.0	-69.33	305.98	0.54	-68.79
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004985203	0	37	-1.0	-49.01	310.74	1.20	-47.81
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004985204	0	37	0.0	-66.69	294.52	1.54	-65.15
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004985205	0	35	-1.0	-52.63	284.29	-3.81	-56.44
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004985206	0	43	0.0	-82.40	326.18	1.50	-80.90
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004985207	0	35	-1.0	-52.63	284.29	-3.81	-56.44
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004985208	0	39	0.0	-61.94	303.06	1.50	-60.44
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004985209	0	36	0.0	-45.71	306.53	0.79	-44.92
CCC(CC)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004985210	0	40	0.0	-70.16	321.10	1.17	-68.99
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004985211	0	43	0.0	-60.96	334.72	2.80	-58.16
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004985212	0	43	0.0	-44.05	319.86	2.46	-41.59
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004985213	0	43	0.0	-70.24	334.52	1.32	-68.92
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004985214	0	36	0.0	-52.30	300.88	-0.18	-52.48
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004985214	1	35	-1.0	-50.92	297.01	-0.61	-51.53
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004985215	0	43	0.0	-40.51	327.46	2.72	-37.79
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004985216	0	42	0.0	-62.29	324.34	2.12	-60.17
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004985217	0	45	0.0	-74.54	334.89	1.65	-72.89
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004985218	0	43	0.0	-38.59	336.89	3.04	-35.55
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(N)N=C1C	REAL250004985219	0	36	-1.0	-47.60	301.93	1.74	-45.86
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004985220	0	38	-1.0	-48.64	318.76	0.59	-48.05
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004985220	1	39	0.0	-51.28	316.04	1.07	-50.21
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004985221	0	39	-1.0	-50.20	313.54	-0.87	-51.07
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004985221	1	40	0.0	-49.61	318.78	-1.02	-50.63
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004985222	0	42	-1.0	-50.17	328.32	-0.51	-50.68
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004985222	1	43	0.0	-46.62	333.12	-0.25	-46.87
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004985223	0	42	0.0	-42.82	313.78	2.26	-40.56
CCC(CC)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004985224	0	40	0.0	-39.84	317.87	1.04	-38.80
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004985225	0	42	0.0	-62.26	324.36	2.12	-60.14
CCC(CC)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004985226	0	36	0.0	-75.30	306.64	0.09	-75.21
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004985227	0	39	0.0	-40.94	309.64	1.11	-39.83
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004985228	0	39	0.0	-40.89	309.63	1.11	-39.78
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004985229	0	39	0.0	-40.58	311.67	1.93	-38.65
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C(CC)CC)C[NH2+]C1	REAL250004985230	0	40	0.0	-59.79	318.27	1.47	-58.32
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004985231	0	45	0.0	-61.16	339.21	2.50	-58.66
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004985232	0	42	0.0	-42.53	318.43	2.34	-40.19
CCC(CC)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004985233	0	36	0.0	-49.51	299.26	-0.25	-49.76
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004985234	0	42	0.0	-39.86	324.50	2.28	-37.58
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004985235	0	38	0.0	-52.50	316.75	-0.28	-52.78
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004985235	1	37	-1.0	-49.73	313.29	-0.61	-50.34
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004985236	0	40	-1.0	-48.42	308.78	0.44	-47.98
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004985236	1	41	0.0	-49.08	310.09	0.69	-48.39
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004985237	0	43	0.0	-41.22	332.61	2.69	-38.53
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004985238	0	39	0.0	-53.38	308.98	1.57	-51.81
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004985239	0	42	0.0	-45.18	317.39	2.07	-43.11
CCC(CC)S(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004985240	0	38	-1.0	-55.44	314.29	0.63	-54.81
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004985240	1	39	0.0	-50.28	317.29	0.86	-49.42
CCC(CC)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004985241	0	39	0.0	-68.20	317.27	-1.09	-69.29
CCC(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004985242	0	40	0.0	-43.37	313.50	2.36	-41.01
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004985243	0	45	0.0	-82.64	342.50	1.94	-80.70
CCC(CC)S(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004985244	0	44	-1.0	-49.22	324.72	2.18	-47.04
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004985244	1	45	0.0	-49.56	319.20	1.84	-47.72
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004985245	0	43	0.0	-45.23	319.12	2.59	-42.64
CCC(CC)S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004985246	0	35	-1.0	-55.53	298.54	-0.34	-55.87
CCC(CC)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004985247	0	40	0.0	-69.20	320.88	1.11	-68.09
CCC(CC)S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004985248	0	39	0.0	-67.90	312.55	0.73	-67.17
CCC(CC)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004985249	0	42	0.0	-73.47	331.40	1.49	-71.98
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004985250	0	39	0.0	-70.31	309.23	0.64	-69.67
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004985251	0	39	0.0	-55.74	303.48	0.56	-55.18
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004985252	0	37	-1.0	-48.34	312.98	-0.66	-49.00
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004985252	1	38	0.0	-38.59	313.27	-0.35	-38.94
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004985253	0	43	0.0	-63.21	339.58	2.06	-61.15
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004985254	0	42	0.0	-37.88	324.62	2.50	-35.38
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004985255	0	43	0.0	-44.56	320.22	2.17	-42.39
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004985256	0	43	0.0	-70.75	317.60	3.70	-67.05
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004985257	0	42	-1.0	-50.92	331.11	-0.26	-51.18
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004985258	0	43	0.0	-63.52	328.47	2.38	-61.14
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985259	0	41	0.0	-64.34	320.04	1.06	-63.28
CCC(CC)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004985260	0	39	0.0	-64.75	310.51	0.96	-63.79
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985261	0	38	0.0	-53.41	305.96	1.47	-51.94
CCC(CC)S(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004985262	0	42	-1.0	-52.89	324.60	1.65	-51.24
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004985262	1	43	0.0	-51.24	327.17	1.74	-49.50
CCC(CC)S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004985263	0	42	0.0	-78.10	343.51	2.40	-75.70
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004985264	0	42	0.0	-68.68	324.22	1.17	-67.51
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004985265	0	38	-1.0	-52.74	307.52	-1.64	-54.38
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004985266	0	42	0.0	-66.20	323.64	1.96	-64.24
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004985267	0	42	0.0	-42.04	325.51	1.96	-40.08
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004985268	0	42	0.0	-41.01	325.61	2.04	-38.97
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004985269	0	40	0.0	-50.21	313.35	-0.72	-50.93
CCC(CC)S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004985270	0	36	-1.0	-48.97	293.07	0.27	-48.70
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004985270	1	37	0.0	-51.05	296.50	0.54	-50.51
CCC(CC)S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004985271	0	35	0.0	-67.19	290.51	-0.42	-67.61
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004985272	0	44	0.0	-66.16	327.81	2.34	-63.82
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004985273	0	45	0.0	-58.45	335.32	2.77	-55.68
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004985274	0	41	-1.0	-51.42	316.87	1.19	-50.23
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004985274	1	42	0.0	-46.11	323.52	1.59	-44.52
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004985275	0	44	-1.0	-47.79	342.01	1.77	-46.02
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004985275	1	45	0.0	-45.65	348.30	1.94	-43.71
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004985276	0	34	-1.0	-46.92	293.00	-0.63	-47.55
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004985277	0	42	0.0	-48.68	321.71	1.94	-46.74
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004985278	0	35	-1.0	-59.02	296.58	-0.53	-59.55
CCC(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004985279	0	43	0.0	-44.26	328.26	2.52	-41.74
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004985280	0	42	0.0	-66.92	324.15	1.04	-65.88
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)CCOC(C)C	REAL250004985281	0	44	-1.0	-47.66	355.20	-0.01	-47.67
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004985281	1	45	0.0	-47.09	356.33	0.29	-46.80
CCOCCC(N)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985282	0	41	-1.0	-51.03	332.97	-0.79	-51.82
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985282	1	42	0.0	-47.02	336.08	-0.45	-47.47
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004985283	0	42	0.0	-42.02	325.50	1.95	-40.07
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004985284	0	40	0.0	-69.54	317.93	-1.07	-70.61
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985285	0	39	0.0	-52.99	318.76	2.03	-50.96
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004985286	0	42	0.0	-66.74	321.26	2.21	-64.53
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004985287	0	43	-1.0	-51.22	327.83	1.28	-49.94
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004985287	1	44	0.0	-42.09	331.95	1.46	-40.63
CCC(CC)S(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004985288	0	38	-1.0	-47.90	312.54	0.35	-47.55
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004985289	0	39	0.0	-43.16	315.53	1.85	-41.31
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004985289	1	38	-1.0	-47.65	312.51	0.58	-47.07
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004985290	0	42	0.0	-68.69	324.23	1.18	-67.51
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004985291	0	43	0.0	-79.07	335.51	-0.53	-79.60
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004985292	0	38	-1.0	-46.55	313.60	-0.45	-47.00
CCC(CC)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004985293	0	42	0.0	-63.20	324.98	2.24	-60.96
CCC(CC)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004985294	0	45	0.0	-77.99	333.96	1.62	-76.37
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004985295	0	41	-1.0	-53.53	331.54	1.80	-51.73
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004985296	0	38	0.0	-83.34	317.48	-0.08	-83.42
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004985297	0	34	-1.0	-54.82	295.51	-1.25	-56.07
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004985297	1	35	0.0	-83.62	298.98	-0.84	-84.46
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004985298	0	39	0.0	-59.92	305.06	0.47	-59.45
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004985299	0	45	0.0	-54.91	339.73	1.98	-52.93
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004985300	0	43	0.0	-52.61	321.40	3.62	-48.99
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004985301	0	43	0.0	-71.55	330.22	0.66	-70.89
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004985302	0	43	0.0	-42.98	316.56	1.82	-41.16
CCC(CC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004985303	0	43	0.0	-43.01	330.68	3.48	-39.53
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004985304	0	38	-1.0	-48.32	314.04	0.19	-48.13
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004985305	0	37	0.0	-68.46	300.73	0.65	-67.81
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004985306	0	39	-1.0	-45.52	315.99	0.10	-45.42
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004985306	1	40	0.0	-54.98	318.99	1.42	-53.56
CCC(CC)S(=O)(=O)[N-]C(=O)CCCON	REAL250004985307	0	35	-1.0	-51.17	293.77	-0.42	-51.59
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004985308	0	43	0.0	-48.26	329.36	0.44	-47.82
CCC(CC)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004985309	0	43	0.0	-73.15	336.60	-0.38	-73.53
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004985310	0	44	0.0	-43.22	336.25	1.45	-41.77
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004985311	0	40	0.0	-48.63	309.97	0.74	-47.89
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004985311	1	39	-1.0	-47.90	306.47	-0.63	-48.53
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004985312	0	36	0.0	-69.71	302.80	-1.97	-71.68
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004985312	1	36	0.0	-86.14	303.13	-1.94	-88.08
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004985312	1	35	-1.0	-48.45	299.76	-2.34	-50.79
CCC(CC)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004985313	0	42	0.0	-38.03	321.58	2.51	-35.52
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004985314	0	43	0.0	-69.53	327.12	2.38	-67.15
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250004985315	0	35	-1.0	-47.92	291.88	-2.48	-50.40
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004985316	0	41	0.0	-40.28	311.88	0.99	-39.29
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004985317	0	41	0.0	-41.63	314.37	0.87	-40.76
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004985318	0	42	0.0	-38.02	321.57	2.51	-35.51
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004985319	0	40	0.0	-48.72	316.57	1.70	-47.02
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004985320	0	34	-1.0	-49.98	302.40	-0.77	-50.75
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004985321	0	44	0.0	-43.05	335.86	1.42	-41.63
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004985322	0	42	0.0	-50.60	321.23	2.22	-48.38
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004985323	0	35	-1.0	-53.43	287.69	0.47	-52.96
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004985324	0	40	0.0	-63.37	315.82	1.94	-61.43
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004985325	0	43	0.0	-56.99	334.49	2.37	-54.62
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004985326	0	45	0.0	-40.94	322.47	3.45	-37.49
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004985327	0	43	0.0	-44.77	331.57	3.14	-41.63
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004985328	0	40	0.0	-44.24	304.53	-1.15	-45.39
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004985329	0	38	0.0	-41.74	298.14	0.37	-41.37
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004985330	0	38	0.0	-41.72	297.72	0.35	-41.37
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004985331	0	39	0.0	-54.37	305.17	0.50	-53.87
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004985332	0	45	0.0	-68.46	335.95	2.27	-66.19
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004985333	0	42	-1.0	-52.14	326.67	1.64	-50.50
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004985333	1	43	0.0	-46.16	327.67	2.77	-43.39
CCC(CC)S(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004985334	0	39	-1.0	-49.45	312.36	0.97	-48.48
CCC(CC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004985334	1	40	0.0	-50.91	314.45	0.88	-50.03
CCC(CC)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004985335	0	38	0.0	-74.84	306.68	-1.65	-76.49
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985336	0	38	-1.0	-45.65	324.35	0.57	-45.08
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004985337	0	35	-1.0	-60.15	299.43	1.76	-58.39
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004985338	0	43	0.0	-64.85	325.92	2.40	-62.45
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004985339	0	34	-1.0	-51.43	304.77	-1.45	-52.88
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004985339	1	35	0.0	-79.34	307.82	-1.07	-80.41
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004985340	0	39	0.0	-70.08	321.02	-0.09	-70.17
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004985340	1	38	-1.0	-49.26	313.67	0.07	-49.19
CCC(CC)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004985341	0	47	0.0	-54.36	347.80	2.36	-52.00
CCOCC(N)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985342	0	38	-1.0	-45.90	314.25	-1.57	-47.47
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004985343	0	38	-1.0	-56.32	317.65	-0.35	-56.67
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004985343	1	38	-1.0	-48.75	318.76	-0.27	-49.02
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985344	0	37	-1.0	-50.16	298.54	-0.06	-50.22
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(CC)CC	REAL250004985344	1	38	0.0	-44.94	301.62	0.27	-44.67
CCC(CC)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004985345	0	42	0.0	-54.84	319.24	1.81	-53.03
CCC(CC)S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004985346	0	38	0.0	-69.46	305.27	0.08	-69.38
CCC(CC)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004985347	0	38	0.0	-87.07	320.49	-0.07	-87.14
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004985348	0	39	0.0	-47.01	305.15	0.83	-46.18
CCC(CC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004985349	0	41	0.0	-42.12	330.79	0.79	-41.33
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004985350	0	40	0.0	-58.05	311.46	0.82	-57.23
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004985351	0	40	0.0	-72.17	310.67	1.91	-70.26
CCC(CC)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004985352	0	40	0.0	-69.74	316.97	-1.07	-70.81
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004985353	0	43	0.0	-59.83	329.31	-0.50	-60.33
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004985354	0	43	0.0	-60.73	325.43	1.79	-58.94
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004985355	0	40	0.0	-70.00	309.76	2.22	-67.78
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004985356	0	43	0.0	-56.78	326.74	2.45	-54.33
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004985357	0	39	0.0	-68.01	307.04	0.43	-67.58
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004985358	0	40	0.0	-69.47	317.85	1.34	-68.13
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004985359	0	41	0.0	-55.18	315.38	-0.13	-55.31
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004985360	0	43	0.0	-65.50	330.28	1.51	-63.99
CCC(CC)S(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004985361	0	36	-1.0	-56.32	304.02	-0.37	-56.69
CCC(CC)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004985361	1	37	0.0	-70.99	307.49	1.14	-69.85
CCC(CC)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004985362	0	43	0.0	-68.38	332.47	1.78	-66.60
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004985363	0	42	0.0	-54.61	320.90	1.81	-52.80
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004985364	0	43	0.0	-60.55	332.13	1.43	-59.12
CCC(CC)S(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004985364	1	42	-1.0	-53.46	329.41	0.22	-53.24
CCC(CC)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004985365	0	42	0.0	-67.78	325.25	1.11	-66.67
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004985366	0	40	0.0	-57.00	306.17	2.31	-54.69
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004985367	0	43	0.0	-71.74	319.93	2.59	-69.15
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004985368	0	40	0.0	-55.78	314.40	2.05	-53.73
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004985369	0	45	0.0	-55.39	341.91	2.47	-52.92
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004985370	0	39	0.0	-79.12	314.35	0.69	-78.43
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004985371	0	39	0.0	-69.98	315.24	0.72	-69.26
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004985372	0	37	0.0	-77.29	299.48	0.68	-76.61
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004985373	0	43	0.0	-52.37	325.59	1.61	-50.76
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004985374	0	42	-1.0	-52.41	324.81	-0.67	-53.08
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004985374	1	43	0.0	-44.95	325.89	0.09	-44.86
CCC(CC)S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004985375	0	37	0.0	-58.47	295.12	1.38	-57.09
CCC(CC)S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004985376	0	35	-1.0	-43.83	296.97	0.02	-43.81
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004985377	0	39	-1.0	-47.95	308.42	-0.97	-48.92
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004985377	1	40	0.0	-40.03	312.96	0.14	-39.89
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004985378	0	40	0.0	-41.28	306.94	2.00	-39.28
CCC(CC)S(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004985379	0	43	0.0	-43.37	336.35	0.70	-42.67
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C(CC)CC)C1	REAL250004985380	0	43	0.0	-41.52	339.75	0.85	-40.67
CCC(CC)S(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004985381	0	42	-1.0	-51.06	329.33	1.81	-49.25
CCC(CC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004985381	1	43	0.0	-48.59	327.29	2.23	-46.36
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004985382	0	39	0.0	-82.24	326.10	-0.27	-82.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004985383	0	39	0.0	-58.71	306.10	1.46	-57.25
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004985384	0	43	-1.0	-45.39	340.30	1.08	-44.31
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004985384	1	44	0.0	-43.56	341.66	1.38	-42.18
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004985385	0	43	-1.0	-48.71	338.29	1.04	-47.67
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004985385	1	44	0.0	-45.13	340.43	1.63	-43.50
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC	REAL250004985386	0	44	0.0	-41.27	341.83	1.72	-39.55
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004985387	0	42	0.0	-39.14	327.11	2.36	-36.78
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC	REAL250004985388	0	44	0.0	-41.07	341.83	1.72	-39.35
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004985389	0	45	0.0	-37.19	343.76	3.09	-34.10
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004985390	0	43	0.0	-72.22	338.18	1.82	-70.40
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004985391	0	45	0.0	-48.21	340.74	2.94	-45.27
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004985392	0	43	0.0	-48.02	331.93	2.60	-45.42
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004985393	0	38	-1.0	-52.71	319.28	1.09	-51.62
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004985394	0	40	0.0	-48.53	317.40	1.81	-46.72
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004985395	0	43	0.0	-46.78	332.40	2.40	-44.38
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985396	0	41	-1.0	-45.03	335.92	1.14	-43.89
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985396	1	42	0.0	-44.90	337.05	1.44	-43.46
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985397	0	47	0.0	-41.25	363.33	2.50	-38.75
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985398	0	47	0.0	-41.10	363.32	2.50	-38.60
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004985399	0	45	0.0	-59.32	350.15	3.11	-56.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004985400	0	42	0.0	-55.88	323.05	1.89	-53.99
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004985401	0	43	0.0	-72.99	332.03	2.96	-70.03
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004985402	0	41	0.0	-67.41	319.90	0.73	-66.68
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004985403	0	47	0.0	-49.39	350.09	1.51	-47.88
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004985404	0	45	0.0	-59.44	344.02	2.25	-57.19
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004985405	0	39	0.0	-47.61	314.35	0.60	-47.01
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004985406	0	41	0.0	-60.30	318.24	0.61	-59.69
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004985407	0	40	0.0	-79.29	322.03	1.16	-78.13
CCCC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004985408	0	42	0.0	-44.79	328.89	1.60	-43.19
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004985409	0	47	0.0	-51.79	350.23	2.28	-49.51
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004985410	0	41	-1.0	-49.98	342.02	1.06	-48.92
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004985410	1	42	0.0	-50.40	345.10	1.39	-49.01
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004985411	0	45	0.0	-67.44	342.72	1.72	-65.72
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004985412	0	45	0.0	-45.71	341.41	3.42	-42.29
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004985413	0	42	0.0	-59.40	332.07	2.30	-57.10
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004985414	0	39	0.0	-77.26	326.98	0.51	-76.75
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004985414	1	38	-1.0	-52.74	323.51	0.10	-52.64
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004985415	0	38	-1.0	-48.37	314.16	0.58	-47.79
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004985416	0	42	0.0	-68.90	332.41	0.05	-68.85
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004985417	0	42	0.0	-58.21	333.00	1.32	-56.89
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004985418	0	43	0.0	-83.39	343.14	1.89	-81.50
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004985419	0	45	0.0	-56.02	347.03	2.79	-53.23
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004985420	0	42	0.0	-70.91	331.22	1.25	-69.66
CCCC(C)CS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004985421	0	42	0.0	-62.67	330.93	2.12	-60.55
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004985422	0	43	0.0	-51.03	334.65	-0.68	-51.71
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004985423	0	44	-1.0	-44.69	356.71	-0.24	-44.93
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004985424	0	42	0.0	-38.71	322.88	1.33	-37.38
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004985425	0	45	0.0	-67.79	346.42	1.76	-66.03
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004985426	0	45	0.0	-45.45	335.56	1.75	-43.70
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004985427	0	45	0.0	-56.76	339.90	1.55	-55.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004985428	0	45	0.0	-68.81	347.28	1.83	-66.98
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004985429	0	45	0.0	-63.22	346.79	2.83	-60.39
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004985430	0	39	0.0	-56.39	311.11	0.71	-55.68
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004985431	0	43	0.0	-63.68	333.68	0.73	-62.95
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004985432	0	40	0.0	-43.47	312.89	1.93	-41.54
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004985433	0	40	0.0	-46.43	313.99	0.47	-45.96
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985434	0	38	-1.0	-46.88	328.24	0.88	-46.00
CCCC(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004985435	0	45	0.0	-52.53	359.83	3.61	-48.92
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004985436	0	37	-1.0	-50.94	314.11	-3.45	-54.39
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004985436	1	38	0.0	-55.60	317.57	-3.05	-58.65
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004985437	0	39	0.0	-58.00	322.58	0.82	-57.18
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004985438	0	40	0.0	-42.34	311.82	2.07	-40.27
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004985439	0	45	0.0	-53.23	347.30	2.66	-50.57
CCCC(C)CS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004985440	0	43	0.0	-35.36	322.91	3.36	-32.00
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004985441	0	43	0.0	-58.62	325.85	2.23	-56.39
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004985442	0	43	0.0	-47.39	332.69	2.91	-44.48
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004985443	0	39	0.0	-40.82	307.59	1.55	-39.27
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004985444	0	42	0.0	-65.45	325.82	2.13	-63.32
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004985445	0	38	-1.0	-54.67	318.01	2.25	-52.42
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004985446	0	38	-1.0	-55.28	317.89	2.27	-53.01
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004985447	0	38	0.0	-65.51	306.22	0.12	-65.39
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004985448	0	42	0.0	-86.80	343.73	2.42	-84.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004985449	0	42	0.0	-60.62	325.68	2.09	-58.53
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004985450	0	40	-1.0	-48.43	315.76	0.73	-47.70
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004985450	1	41	0.0	-44.18	317.95	0.72	-43.46
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004985451	0	43	-1.0	-45.40	340.31	1.08	-44.32
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004985451	1	44	0.0	-44.97	340.43	1.63	-43.34
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004985452	0	41	0.0	-71.05	327.72	0.91	-70.14
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004985453	0	38	-1.0	-47.97	317.39	-4.08	-52.05
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC	REAL250004985454	0	37	-1.0	-45.00	301.60	-0.20	-45.20
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250004985454	1	38	0.0	-43.69	302.74	0.11	-43.58
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004985455	0	38	-1.0	-50.42	313.29	2.55	-47.87
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004985456	0	47	0.0	-43.30	354.92	3.22	-40.08
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004985457	0	41	-1.0	-47.73	337.62	2.02	-45.71
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004985458	0	47	0.0	-75.52	370.72	2.47	-73.05
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004985459	0	43	-1.0	-48.88	330.27	1.21	-47.67
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004985460	0	41	-1.0	-51.03	322.61	0.99	-50.04
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004985460	1	42	0.0	-51.59	326.63	1.19	-50.40
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004985461	0	42	0.0	-76.61	343.74	2.41	-74.20
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004985462	0	44	0.0	-73.09	349.22	1.69	-71.40
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004985463	0	41	-1.0	-55.13	335.78	3.02	-52.11
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004985464	0	41	-1.0	-56.24	335.67	3.03	-53.21
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004985465	0	41	-1.0	-50.44	340.39	2.84	-47.60
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004985466	0	41	-1.0	-50.54	340.39	2.83	-47.71
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004985467	0	45	0.0	-63.18	343.47	2.82	-60.36
CCCC(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250004985468	0	38	0.0	-54.87	306.47	1.20	-53.67
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004985469	0	40	0.0	-41.89	316.96	2.17	-39.72
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004985470	0	41	-1.0	-50.26	325.10	1.33	-48.93
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004985470	1	42	0.0	-48.14	328.72	1.67	-46.47
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004985471	0	38	0.0	-41.87	301.88	0.15	-41.72
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(N)CCC	REAL250004985472	0	43	-1.0	-46.77	338.73	1.23	-45.54
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])CCC	REAL250004985472	1	44	0.0	-47.66	339.68	1.48	-46.18
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004985473	0	39	0.0	-54.17	306.97	1.33	-52.84
CCCC(C)CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004985474	0	39	0.0	-65.41	322.14	-2.81	-68.22
CCCC(C)CS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004985474	1	38	-1.0	-45.78	318.84	-3.22	-49.00
CCCC(C)CS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004985475	0	44	0.0	-62.68	339.22	-0.03	-62.71
CCCC(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004985476	0	42	0.0	-40.70	338.27	3.05	-37.65
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004985477	0	45	0.0	-59.22	339.91	1.58	-57.64
CCCC(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004985478	0	42	0.0	-51.48	338.14	2.77	-48.71
CCCC(C)CS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004985479	0	41	-1.0	-45.90	338.19	3.27	-42.63
CCCC(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004985480	0	41	0.0	-38.95	323.76	2.01	-36.94
CCCC(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004985481	0	44	0.0	-51.58	345.32	2.58	-49.00
CCCC(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004985482	0	39	0.0	-38.87	316.58	2.21	-36.66
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004985483	0	42	0.0	-39.87	326.27	2.30	-37.57
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004985484	0	41	-1.0	-45.87	346.34	1.03	-44.84
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004985484	1	42	0.0	-47.20	347.47	1.34	-45.86
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250004985485	0	38	0.0	-41.21	301.80	1.18	-40.03
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004985486	0	40	-1.0	-49.13	314.88	0.41	-48.72
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004985486	1	41	0.0	-44.20	317.95	0.72	-43.48
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004985487	0	39	0.0	-41.06	306.90	1.54	-39.52
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004985488	0	41	-1.0	-47.75	337.64	2.01	-45.74
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004985489	0	42	0.0	-39.49	325.79	2.39	-37.10
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004985490	0	41	-1.0	-45.84	346.34	1.03	-44.81
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004985490	1	42	0.0	-47.19	347.47	1.34	-45.85
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004985491	0	40	-1.0	-49.08	314.51	0.39	-48.69
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004985491	1	41	0.0	-43.77	318.85	1.05	-42.72
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC	REAL250004985492	0	43	-1.0	-48.53	333.76	1.37	-47.16
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004985492	1	44	0.0	-43.90	336.87	1.69	-42.21
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004985493	0	40	0.0	-69.92	319.83	2.16	-67.76
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004985494	0	42	0.0	-38.72	327.34	2.43	-36.29
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004985495	0	40	0.0	-63.66	317.88	0.82	-62.84
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004985495	1	39	-1.0	-51.42	314.70	-0.54	-51.96
CCCC(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC	REAL250004985496	0	38	0.0	-40.82	306.59	1.50	-39.32
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004985497	0	39	0.0	-65.46	311.04	0.54	-64.92
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)CCC	REAL250004985498	0	40	-1.0	-45.16	323.11	0.58	-44.58
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCC	REAL250004985498	1	41	0.0	-44.15	324.24	0.88	-43.27
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004985499	0	36	-1.0	-43.34	305.39	-0.04	-43.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004985499	1	37	0.0	-40.13	308.68	1.36	-38.77
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250004985500	0	41	-1.0	-49.45	333.32	-1.16	-50.61
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004985500	1	42	0.0	-46.37	336.41	-0.83	-47.20
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250004985501	0	38	0.0	-41.21	301.80	1.17	-40.04
CCCCC(N)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985502	0	43	-1.0	-48.45	342.65	1.33	-47.12
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985502	1	44	0.0	-44.09	345.73	1.66	-42.43
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004985503	0	41	-1.0	-47.79	337.63	2.01	-45.78
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004985504	0	45	0.0	-49.75	343.41	2.80	-46.95
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004985505	0	38	0.0	-60.59	302.12	0.01	-60.58
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004985506	0	45	0.0	-53.50	339.53	2.48	-51.02
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004985507	0	45	0.0	-43.35	339.51	2.72	-40.63
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004985508	0	42	0.0	-55.24	326.35	1.84	-53.40
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004985509	0	45	0.0	-49.73	340.94	3.12	-46.61
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004985510	0	38	0.0	-42.05	301.88	0.15	-41.90
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004985511	0	38	0.0	-41.89	301.88	0.15	-41.74
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004985512	0	45	0.0	-76.98	346.42	1.78	-75.20
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004985513	0	45	0.0	-59.41	339.89	1.58	-57.83
CCCC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004985514	0	44	0.0	-40.83	336.98	1.45	-39.38
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004985515	0	37	-1.0	-51.87	312.87	1.34	-50.53
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004985516	0	38	-1.0	-47.24	306.51	0.37	-46.87
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004985516	1	39	0.0	-50.54	308.46	0.65	-49.89
CCCC(C)CS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004985517	0	39	-1.0	-47.19	314.67	-1.34	-48.53
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004985518	0	42	0.0	-46.55	325.82	2.29	-44.26
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004985519	0	43	0.0	-39.58	334.85	0.70	-38.88
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004985519	1	42	-1.0	-50.32	334.28	-0.41	-50.73
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004985520	0	39	-1.0	-46.74	313.97	-1.40	-48.14
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004985521	0	34	-1.0	-52.09	304.31	0.41	-51.68
CCCC(C)CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004985522	0	39	0.0	-61.81	318.53	-0.32	-62.13
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004985523	0	44	0.0	-62.44	340.68	1.32	-61.12
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004985524	0	41	0.0	-64.29	324.20	0.85	-63.44
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004985525	0	45	0.0	-38.20	337.72	2.79	-35.41
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004985526	0	41	0.0	-39.90	317.08	0.71	-39.19
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004985527	0	39	0.0	-80.04	326.67	0.52	-79.52
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004985527	1	38	-1.0	-52.09	323.20	0.11	-51.98
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004985528	0	43	0.0	-44.33	330.86	2.42	-41.91
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004985529	0	39	0.0	-56.19	313.74	1.38	-54.81
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004985530	0	44	0.0	-60.76	338.78	-0.33	-61.09
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](N)CC	REAL250004985531	0	37	-1.0	-44.99	301.61	-0.19	-45.18
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250004985531	1	38	0.0	-43.70	302.74	0.11	-43.59
CCCC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004985532	0	42	0.0	-39.89	327.63	1.90	-37.99
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)COC	REAL250004985533	0	38	-1.0	-46.39	314.06	-1.90	-48.29
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004985534	0	43	0.0	-59.02	337.77	2.49	-56.53
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004985535	0	37	-1.0	-46.98	310.41	0.17	-46.81
CCCC(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004985536	0	44	0.0	-68.17	331.17	1.25	-66.92
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004985537	0	43	0.0	-58.76	339.78	2.69	-56.07
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004985538	0	39	0.0	-54.20	309.48	1.05	-53.15
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004985539	0	39	0.0	-62.44	317.15	-0.58	-63.02
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985540	0	37	0.0	-42.80	312.34	1.99	-40.81
C#CCNCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985540	1	36	-1.0	-48.64	309.37	0.62	-48.02
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004985541	0	38	-1.0	-48.32	318.19	1.22	-47.10
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004985542	0	38	-1.0	-58.50	321.38	0.70	-57.80
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004985543	0	41	-1.0	-53.24	334.02	2.87	-50.37
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004985544	0	46	0.0	-60.81	357.61	1.08	-59.73
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)CC(C)CC	REAL250004985545	0	46	-1.0	-48.67	356.52	1.70	-46.97
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004985545	1	47	0.0	-43.39	359.62	2.03	-41.36
CCCC(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004985546	0	44	0.0	-40.18	345.88	2.93	-37.25
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004985547	0	42	0.0	-48.15	324.35	2.38	-45.77
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]CC	REAL250004985548	0	41	0.0	-39.54	323.47	2.01	-37.53
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985549	0	44	0.0	-39.21	344.97	2.77	-36.44
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004985550	0	42	0.0	-37.55	333.46	2.73	-34.82
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004985551	0	43	0.0	-68.86	337.76	1.38	-67.48
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004985552	0	45	0.0	-56.59	342.17	2.68	-53.91
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004985553	0	42	0.0	-63.91	327.24	2.12	-61.79
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004985554	0	40	0.0	-63.83	317.87	0.82	-63.01
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004985554	1	39	-1.0	-51.51	314.69	-0.54	-52.05
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004985555	0	37	-1.0	-56.20	313.92	1.24	-54.96
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004985556	0	42	0.0	-42.86	325.47	1.20	-41.66
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004985557	0	43	0.0	-44.91	331.88	0.57	-44.34
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004985557	1	42	-1.0	-46.09	328.81	-0.79	-46.88
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004985558	0	41	-1.0	-48.53	332.72	1.29	-47.24
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004985558	1	42	0.0	-43.87	334.18	1.66	-42.21
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004985559	0	45	0.0	-65.43	349.67	2.89	-62.54
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004985560	0	36	-1.0	-54.52	308.63	-0.64	-55.16
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985561	0	44	-1.0	-48.29	355.47	1.89	-46.40
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985561	1	45	0.0	-43.89	358.55	2.22	-41.67
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004985562	0	40	0.0	-63.82	317.88	0.82	-63.00
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004985562	1	39	-1.0	-51.53	314.69	-0.54	-52.07
CCCC(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004985563	0	47	0.0	-39.66	350.38	1.95	-37.71
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004985564	0	45	0.0	-54.40	339.45	2.58	-51.82
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004985565	0	41	-1.0	-48.90	327.59	1.11	-47.79
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004985565	1	42	0.0	-44.67	330.64	1.46	-43.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004985566	0	41	0.0	-55.69	323.86	1.89	-53.80
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004985567	0	41	-1.0	-48.71	337.01	2.94	-45.77
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250004985568	0	41	0.0	-40.14	319.04	1.92	-38.22
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004985569	0	39	0.0	-64.17	310.47	0.50	-63.67
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004985570	0	45	0.0	-48.26	338.57	2.89	-45.37
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004985571	0	41	0.0	-61.72	318.41	0.63	-61.09
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004985572	0	37	-1.0	-57.79	313.78	0.37	-57.42
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004985573	0	42	0.0	-42.92	335.24	2.45	-40.47
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004985574	0	45	0.0	-69.64	337.12	2.58	-67.06
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004985575	0	45	0.0	-40.26	347.12	2.91	-37.35
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004985576	0	45	0.0	-54.44	336.82	2.65	-51.79
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004985577	0	41	0.0	-68.29	339.07	0.58	-67.71
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004985577	1	40	-1.0	-50.48	335.61	0.18	-50.30
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004985578	0	44	0.0	-65.93	349.47	2.79	-63.14
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004985579	0	40	-1.0	-56.30	333.88	1.21	-55.09
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(NC)=C1	REAL250004985580	0	41	-1.0	-54.70	337.92	3.17	-51.53
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004985581	0	46	-1.0	-48.62	360.22	1.84	-46.78
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004985581	1	47	0.0	-44.20	363.30	2.17	-42.03
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004985582	0	45	0.0	-55.29	342.51	1.62	-53.67
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004985583	0	47	0.0	-39.45	350.39	1.95	-37.50
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004985584	0	36	-1.0	-46.43	306.32	0.01	-46.42
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004985584	1	37	0.0	-40.19	308.68	1.36	-38.83
CCCC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004985585	0	42	0.0	-43.15	322.73	2.17	-40.98
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004985586	0	38	-1.0	-49.87	314.91	-4.06	-53.93
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004985587	0	44	-1.0	-48.33	343.34	1.61	-46.72
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004985587	1	45	0.0	-51.41	346.49	1.85	-49.56
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004985588	0	42	-1.0	-43.55	335.72	-0.80	-44.35
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004985588	1	43	0.0	-44.59	337.46	-0.48	-45.07
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004985589	0	47	0.0	-40.75	355.00	2.10	-38.65
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004985590	0	40	-1.0	-46.91	332.69	-0.17	-47.08
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004985591	0	40	0.0	-38.93	313.98	-1.28	-40.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004985592	0	40	-1.0	-48.63	322.30	-0.85	-49.48
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004985592	1	41	0.0	-42.93	313.94	0.74	-42.19
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004985593	0	42	0.0	-39.84	334.78	-0.73	-40.57
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004985594	0	43	0.0	-58.55	334.56	2.86	-55.69
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004985595	0	38	-1.0	-49.14	307.11	0.72	-48.42
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004985595	1	39	0.0	-44.04	313.43	1.00	-43.04
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004985596	0	44	-1.0	-50.47	338.70	1.48	-48.99
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004985596	1	45	0.0	-52.53	340.80	1.78	-50.75
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004985597	0	45	0.0	-59.00	342.18	2.30	-56.70
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004985598	0	41	0.0	-75.70	338.75	0.60	-75.10
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004985599	0	42	-1.0	-45.15	338.48	-0.67	-45.82
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004985599	1	43	0.0	-55.07	341.87	-0.38	-55.45
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004985600	0	43	0.0	-75.24	338.51	0.48	-74.76
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004985601	0	41	0.0	-67.22	323.40	0.63	-66.59
CCCC(C)CS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004985602	0	45	0.0	-58.99	350.23	3.04	-55.95
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250004985603	0	38	0.0	-41.20	301.80	1.17	-40.03
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250004985604	0	39	0.0	-48.84	314.71	1.66	-47.18
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985605	0	43	-1.0	-45.14	344.60	1.36	-43.78
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985605	1	44	0.0	-44.11	345.73	1.66	-42.45
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004985606	0	37	-1.0	-50.49	313.25	1.36	-49.13
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004985607	0	42	-1.0	-51.06	334.19	-2.42	-53.48
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004985607	1	43	0.0	-50.50	337.53	-2.14	-52.64
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004985608	0	41	-1.0	-49.37	328.72	0.84	-48.53
CCCC(C)CS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004985609	0	41	0.0	-45.96	324.22	-0.05	-46.01
CCCC(C)CS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004985609	1	40	-1.0	-48.40	320.69	-1.24	-49.64
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004985610	0	42	0.0	-66.58	327.47	1.12	-65.46
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004985611	0	37	0.0	-65.78	301.93	1.26	-64.52
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004985612	0	40	0.0	-65.32	317.13	2.15	-63.17
C=CCC(N)C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985613	0	38	-1.0	-44.92	314.92	0.33	-44.59
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985613	1	39	0.0	-41.52	317.05	0.63	-40.89
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004985614	0	38	-1.0	-51.06	306.90	-3.21	-54.27
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004985615	0	38	-1.0	-51.06	306.90	-3.21	-54.27
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004985616	0	42	0.0	-57.11	325.83	2.06	-55.05
CCCC(C)CS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004985617	0	43	0.0	-68.96	343.28	1.75	-67.21
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004985618	0	39	0.0	-51.63	323.07	0.41	-51.22
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004985618	1	38	-1.0	-49.52	319.62	0.00	-49.52
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004985619	0	45	0.0	-60.99	346.53	2.71	-58.28
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004985620	0	42	-1.0	-47.41	338.23	-0.68	-48.09
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004985620	1	43	0.0	-48.48	341.41	-0.41	-48.89
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004985621	0	45	0.0	-42.25	335.96	2.84	-39.41
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004985622	0	45	0.0	-60.93	346.53	2.71	-58.22
CCCC(C)CS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004985623	0	39	0.0	-74.17	329.26	0.70	-73.47
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004985624	0	42	0.0	-39.84	327.62	1.90	-37.94
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004985625	0	42	0.0	-39.92	328.12	1.88	-38.04
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004985626	0	42	0.0	-39.99	333.85	2.51	-37.48
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004985627	0	45	0.0	-41.85	340.61	2.92	-38.93
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004985628	0	39	0.0	-48.89	321.44	0.34	-48.55
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004985629	0	45	0.0	-39.00	347.11	2.89	-36.11
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004985630	0	43	-1.0	-46.92	331.24	1.00	-45.92
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004985630	1	44	0.0	-47.77	332.12	1.26	-46.51
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004985631	0	42	0.0	-52.39	331.59	2.18	-50.21
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004985632	0	45	0.0	-44.46	339.59	2.67	-41.79
CCCC(C)CS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004985633	0	42	0.0	-66.99	339.48	-0.49	-67.48
CCCC(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004985634	0	43	0.0	-42.49	335.70	2.96	-39.53
CCCC(C)CS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004985635	0	38	-1.0	-54.07	321.15	0.27	-53.80
CCCC(C)CS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004985636	0	43	0.0	-67.99	343.10	1.71	-66.28
CCCC(C)CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004985637	0	42	0.0	-66.63	335.16	1.33	-65.30
CCCC(C)CS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004985638	0	45	0.0	-72.35	354.08	2.10	-70.25
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004985639	0	42	0.0	-69.28	331.84	1.24	-68.04
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004985640	0	42	0.0	-53.15	327.05	1.06	-52.09
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004985641	0	40	-1.0	-43.58	332.69	-0.07	-43.65
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004985641	1	41	0.0	-37.96	335.88	0.26	-37.70
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004985642	0	45	0.0	-37.15	346.80	3.07	-34.08
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250004985643	0	44	0.0	-63.11	342.64	1.66	-61.45
CCCC(C)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004985644	0	42	0.0	-63.54	333.13	1.57	-61.97
CCCC(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]CC	REAL250004985645	0	41	0.0	-52.49	328.15	2.05	-50.44
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004985646	0	45	0.0	-67.79	346.42	1.76	-66.03
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004985647	0	41	-1.0	-51.11	330.13	-1.04	-52.15
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004985648	0	45	0.0	-64.97	346.26	2.57	-62.40
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004985649	0	45	0.0	-40.29	348.28	2.63	-37.66
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004985650	0	45	0.0	-40.15	348.21	2.64	-37.51
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004985651	0	43	0.0	-48.80	335.96	-0.10	-48.90
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004985652	0	39	-1.0	-47.46	315.25	0.86	-46.60
CCCC(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004985652	1	40	0.0	-49.95	318.69	1.12	-48.83
CCCC(C)CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004985653	0	38	0.0	-66.14	312.69	0.16	-65.98
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004985654	0	47	0.0	-68.32	354.55	2.25	-66.07
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004985655	0	44	-1.0	-49.73	339.06	1.77	-47.96
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004985655	1	45	0.0	-45.35	345.71	2.18	-43.17
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004985656	0	38	-1.0	-57.46	319.18	0.08	-57.38
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004985657	0	45	0.0	-65.96	346.71	1.63	-64.33
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)CCOCC	REAL250004985658	0	44	-1.0	-46.07	357.13	-0.17	-46.24
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004985658	1	45	0.0	-46.33	358.27	0.14	-46.19
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004985659	0	45	0.0	-41.07	348.09	2.57	-38.50
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004985660	0	43	0.0	-68.40	340.08	-0.48	-68.88
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)CCC	REAL250004985661	0	42	0.0	-52.03	340.95	2.61	-49.42
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004985662	0	45	0.0	-65.66	343.47	2.79	-62.87
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004985663	0	46	-1.0	-50.14	350.10	1.84	-48.30
CCCC(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004985663	1	47	0.0	-41.56	352.54	2.08	-39.48
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004985664	0	45	0.0	-67.73	346.42	1.76	-65.97
CCCC(C)CS(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004985665	0	44	-1.0	-47.35	353.81	2.36	-44.99
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004985666	0	41	0.0	-82.36	339.67	0.51	-81.85
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004985667	0	35	-1.0	-49.88	294.41	0.31	-49.57
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004985668	0	37	-1.0	-52.65	317.70	-0.66	-53.31
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004985668	1	38	0.0	-82.45	321.17	-0.25	-82.70
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004985669	0	42	0.0	-60.23	328.58	1.05	-59.18
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004985670	0	41	-1.0	-46.79	336.66	0.80	-45.99
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004985671	0	40	0.0	-67.49	323.35	1.25	-66.24
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004985672	0	35	-1.0	-51.39	293.72	0.32	-51.07
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCON	REAL250004985673	0	38	-1.0	-49.70	315.96	0.16	-49.54
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004985674	0	47	0.0	-41.07	358.98	2.23	-38.84
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004985675	0	43	0.0	-47.50	332.17	1.32	-46.18
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004985675	1	42	-1.0	-46.45	329.08	-0.01	-46.46
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004985676	0	39	0.0	-68.72	325.41	-1.36	-70.08
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004985676	1	39	0.0	-85.09	325.32	-1.36	-86.45
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004985676	1	38	-1.0	-47.56	321.95	-1.76	-49.32
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004985677	0	45	0.0	-37.38	343.77	3.09	-34.29
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250004985678	0	38	-1.0	-44.32	314.58	-1.96	-46.28
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004985679	0	44	0.0	-39.44	334.07	1.56	-37.88
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004985680	0	44	0.0	-39.69	334.48	1.55	-38.14
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004985681	0	45	0.0	-37.17	343.75	3.09	-34.08
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004985682	0	43	0.0	-47.42	339.35	2.33	-45.09
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004985683	0	47	0.0	-42.63	358.85	2.09	-40.54
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004985684	0	45	0.0	-49.80	343.42	2.80	-47.00
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004985685	0	38	-1.0	-51.88	309.88	1.06	-50.82
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004985686	0	43	0.0	-65.90	336.55	2.60	-63.30
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004985687	0	43	0.0	-43.78	326.76	-0.55	-44.33
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004985688	0	41	0.0	-41.09	320.33	0.95	-40.14
CCCC(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004985689	0	41	0.0	-40.95	320.33	0.95	-40.00
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004985690	0	42	0.0	-50.27	327.99	1.07	-49.20
CCCC(C)CS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004985691	0	41	0.0	-73.80	329.29	-1.06	-74.86
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CSCC	REAL250004985692	0	41	-1.0	-46.62	345.03	1.12	-45.50
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004985693	0	34	-1.0	-44.00	286.92	-0.88	-44.88
CCCC(C)CS(=O)(=O)[N-]C(=O)C(N)COCC	REAL250004985694	0	41	-1.0	-44.45	336.43	-0.99	-45.44
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H](N)CCC	REAL250004985695	0	40	-1.0	-45.19	323.10	0.58	-44.61
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC	REAL250004985695	1	41	0.0	-44.14	324.24	0.88	-43.26
CCCC(C)CS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004985696	0	45	0.0	-53.96	341.84	2.42	-51.54
CCCC(C)CS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004985697	0	41	0.0	-69.02	328.57	0.69	-68.33
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004985698	0	42	0.0	-48.07	328.05	1.56	-46.51
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004985699	0	43	0.0	-56.86	333.72	1.41	-55.45
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004985700	0	43	0.0	-71.31	333.38	2.57	-68.74
CCCC(C)CS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004985701	0	43	0.0	-68.60	339.16	-0.49	-69.09
CCCC(C)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004985702	0	43	0.0	-68.98	331.95	2.82	-66.16
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004985703	0	42	0.0	-66.93	329.66	1.04	-65.89
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004985704	0	43	0.0	-68.44	340.08	1.94	-66.50
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004985705	0	45	0.0	-53.76	343.04	2.45	-51.31
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004985706	0	45	0.0	-65.52	347.84	1.67	-63.85
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004985707	0	43	0.0	-54.36	333.07	2.44	-51.92
CCCC(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004985708	0	43	0.0	-55.14	337.67	2.51	-52.63
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004985709	0	42	0.0	-77.63	336.54	1.28	-76.35
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004985710	0	42	0.0	-68.85	337.60	1.33	-67.52
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004985711	0	40	0.0	-75.89	322.09	1.28	-74.61
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004985712	0	40	0.0	-57.59	317.30	1.96	-55.63
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004985713	0	38	-1.0	-42.54	319.15	0.61	-41.93
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004985714	0	42	-1.0	-46.57	331.05	-0.37	-46.94
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004985714	1	43	0.0	-38.87	334.25	0.95	-37.92
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004985715	0	43	0.0	-40.60	329.53	2.61	-37.99
CCCC(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004985716	0	42	0.0	-57.57	328.28	2.04	-55.53
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004985717	0	45	0.0	-45.50	349.87	-0.22	-45.72
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004985718	0	38	-1.0	-43.08	315.75	-1.90	-44.98
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004985718	1	39	0.0	-43.01	316.84	-1.61	-44.62
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004985719	0	38	-1.0	-43.06	315.76	-1.90	-44.96
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004985719	1	39	0.0	-44.52	315.88	-1.36	-45.88
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985720	0	39	0.0	-40.70	317.27	-1.26	-41.96
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004985721	0	37	0.0	-38.61	302.56	-0.62	-39.23
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985722	0	39	0.0	-40.71	317.03	-1.22	-41.93
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004985723	0	41	0.0	-71.55	323.01	-0.54	-72.09
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004985724	0	40	0.0	-36.82	319.21	0.12	-36.70
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004985725	0	38	0.0	-70.61	313.51	-1.13	-71.74
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(C)COC)CCCC1	REAL250004985726	0	40	0.0	-47.16	315.94	0.01	-47.15
COCC(C)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004985727	0	38	0.0	-46.76	307.38	-0.38	-47.14
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004985728	0	33	-1.0	-50.26	294.73	-1.90	-52.16
COCC(C)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004985729	0	35	0.0	-47.52	292.86	-1.18	-48.70
COCC(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004985730	0	38	0.0	-45.91	307.60	-0.54	-46.45
COCC(C)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004985731	0	41	0.0	-64.16	324.78	0.36	-63.80
C=CCCC(N)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985732	0	36	-1.0	-46.05	309.16	-1.83	-47.88
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985732	1	37	0.0	-44.50	312.25	-1.50	-46.00
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985733	0	42	0.0	-40.91	338.78	-0.48	-41.39
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004985734	0	34	0.0	-79.60	310.55	-1.44	-81.04
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985735	0	42	0.0	-40.86	338.52	-0.44	-41.30
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004985736	0	40	0.0	-58.11	325.60	0.13	-57.98
COCC(C)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004985737	0	38	0.0	-39.03	318.88	-0.13	-39.16
COCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004985738	0	37	0.0	-54.83	298.49	-1.10	-55.93
COCC(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004985739	0	38	0.0	-71.06	307.48	-0.03	-71.09
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004985740	0	36	0.0	-66.13	295.35	-2.25	-68.38
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985741	0	42	0.0	-48.72	325.28	-1.44	-50.16
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004985742	0	43	0.0	-39.93	326.16	-0.80	-40.73
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004985743	0	40	0.0	-58.44	319.47	-0.73	-59.17
COCC(C)S(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004985744	0	41	0.0	-53.80	332.61	-1.60	-55.40
COCC(C)S(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004985745	0	39	-1.0	-47.42	340.64	-1.06	-48.48
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004985745	1	40	0.0	-55.44	341.78	-0.76	-56.20
COCC(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004985746	0	34	0.0	-47.01	289.81	-2.37	-49.38
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004985747	0	36	0.0	-59.30	293.44	-2.34	-61.64
COCC(C)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004985748	0	35	0.0	-77.24	297.23	-1.77	-79.01
COCC(C)S(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004985749	0	37	-1.0	-43.37	315.29	-3.96	-47.33
COCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004985750	0	37	0.0	-44.05	304.09	-1.34	-45.39
COCC(C)S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004985751	0	42	0.0	-58.17	317.40	-0.29	-58.46
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004985752	0	45	0.0	-40.74	331.85	-0.17	-40.91
COCC(C)S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004985753	0	36	-1.0	-47.96	317.47	-1.92	-49.88
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004985753	1	37	0.0	-50.18	320.29	-1.54	-51.72
COCC(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004985754	0	40	0.0	-65.84	318.17	-1.26	-67.10
COCC(C)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004985755	0	41	0.0	-49.44	328.19	0.39	-49.05
CCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCC[NH2+]1	REAL250004985756	0	40	0.0	-44.80	316.85	0.44	-44.36
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C(C)COC)C1	REAL250004985757	0	37	0.0	-58.01	307.55	-0.68	-58.69
COCC(C)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004985758	0	34	0.0	-75.21	302.18	-2.44	-77.65
COCC(C)S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004985758	1	33	-1.0	-50.18	298.71	-2.84	-53.02
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004985759	0	33	-1.0	-45.96	289.60	-2.41	-48.37
COCC(C)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004985760	0	40	0.0	-73.65	347.63	-0.65	-74.30
COCC(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004985761	0	37	0.0	-67.28	308.48	-3.05	-70.33
COCC(C)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004985762	0	37	0.0	-57.24	308.45	-1.66	-58.90
COCC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004985763	0	38	0.0	-81.03	318.38	-1.09	-82.12
COCC(C)S(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004985764	0	40	-1.0	-48.21	325.70	-0.84	-49.05
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004985764	1	41	0.0	-48.15	329.96	-0.38	-48.53
COCC(C)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004985765	0	39	0.0	-78.89	330.04	0.56	-78.33
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004985766	0	45	0.0	-47.35	344.72	-0.66	-48.01
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985767	0	40	0.0	-54.84	322.47	-0.19	-55.03
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004985768	0	37	0.0	-68.93	307.46	-1.62	-70.55
COCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004985769	0	37	0.0	-51.25	306.31	-0.85	-52.10
COCC(C)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004985770	0	38	0.0	-49.99	309.84	-3.62	-53.61
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004985771	0	39	-1.0	-44.49	331.64	-3.16	-47.65
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004985772	0	37	0.0	-38.85	298.53	-1.67	-40.52
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004985773	0	40	0.0	-66.03	321.62	-1.18	-67.21
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004985774	0	40	0.0	-44.94	310.75	-1.20	-46.14
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004985775	0	40	0.0	-55.79	315.11	-1.40	-57.19
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004985776	0	43	0.0	-45.12	327.65	-0.62	-45.74
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004985777	0	40	0.0	-67.12	322.80	-1.15	-68.27
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004985778	0	40	0.0	-61.59	322.26	-0.16	-61.75
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004985779	0	34	0.0	-55.37	286.56	-2.27	-57.64
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004985780	0	36	-1.0	-48.57	311.40	-0.22	-48.79
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004985781	0	39	0.0	-35.21	310.43	0.18	-35.03
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004985782	0	41	0.0	-38.35	335.34	0.75	-37.60
COCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004985783	0	41	0.0	-41.21	325.48	0.01	-41.20
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004985784	0	41	0.0	-46.44	334.44	-1.79	-48.23
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004985785	0	38	0.0	-62.77	308.27	-2.28	-65.05
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004985786	0	35	0.0	-43.03	288.23	-1.05	-44.08
COCC(C)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004985787	0	41	0.0	-69.70	335.85	0.54	-69.16
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004985788	0	39	0.0	-55.25	316.34	-2.31	-57.56
COCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004985789	0	41	0.0	-55.97	317.99	-2.10	-58.07
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004985790	0	35	0.0	-46.20	289.52	-2.54	-48.74
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985791	0	33	-1.0	-44.52	304.71	-2.08	-46.60
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004985792	0	37	0.0	-77.94	320.00	-1.83	-79.77
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(CN)O1	REAL250004985792	1	36	-1.0	-51.73	316.54	-2.23	-53.96
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004985793	0	37	0.0	-45.11	313.78	-2.40	-47.51
COCC(C)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004985794	0	40	0.0	-51.73	335.27	0.63	-51.10
COCC(C)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004985795	0	41	0.0	-57.19	333.02	0.44	-56.75
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004985796	0	32	-1.0	-52.58	289.31	-6.38	-58.96
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004985796	1	33	0.0	-54.67	292.77	-5.99	-60.66
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004985797	0	34	0.0	-57.18	297.77	-2.12	-59.30
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004985798	0	41	0.0	-55.95	323.00	0.06	-55.89
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985799	0	41	0.0	-59.25	338.71	0.39	-58.86
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004985800	0	43	0.0	-67.30	329.95	-0.32	-67.62
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004985801	0	35	0.0	-43.15	286.65	-1.09	-44.24
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004985802	0	40	0.0	-52.07	322.49	-0.27	-52.34
COCC(C)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004985803	0	38	0.0	-34.57	297.63	0.41	-34.16
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004985804	0	38	0.0	-57.46	301.08	-0.71	-58.17
COCC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004985805	0	38	0.0	-46.20	307.86	-0.00	-46.20
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004985806	0	34	0.0	-40.23	283.04	-1.44	-41.67
COCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004985807	0	37	0.0	-63.83	301.02	-0.81	-64.64
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004985808	0	33	-1.0	-51.80	293.21	-0.69	-52.49
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004985809	0	33	-1.0	-52.42	293.09	-0.67	-53.09
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004985810	0	37	0.0	-84.17	318.93	-0.52	-84.69
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004985811	0	37	0.0	-59.18	301.13	-0.89	-60.07
COCC(C)S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004985812	0	35	-1.0	-46.74	290.35	-2.57	-49.31
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004985812	1	36	0.0	-43.75	293.15	-2.22	-45.97
COCC(C)S(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004985813	0	38	-1.0	-45.70	312.33	-1.63	-47.33
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004985813	1	39	0.0	-44.86	315.63	-1.32	-46.18
COCC(C)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004985814	0	36	0.0	-69.34	302.92	-2.03	-71.37
COCC(C)S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004985815	0	33	-1.0	-47.44	290.11	-7.00	-54.44
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004985816	0	33	-1.0	-47.82	288.74	-0.44	-48.26
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985817	0	42	0.0	-42.22	331.45	0.33	-41.89
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004985818	0	36	-1.0	-45.36	313.07	-0.95	-46.31
COCC(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004985819	0	42	0.0	-73.66	346.17	-0.51	-74.17
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004985820	0	38	-1.0	-46.47	305.72	-1.77	-48.24
COCC(C)S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004985821	0	36	-1.0	-48.48	297.84	-1.94	-50.42
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004985821	1	37	0.0	-50.94	301.83	-1.75	-52.69
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004985822	0	37	0.0	-74.45	318.94	-0.53	-74.98
COCC(C)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004985823	0	39	0.0	-71.32	324.42	-1.25	-72.57
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004985824	0	36	-1.0	-52.32	310.98	0.08	-52.24
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004985825	0	36	-1.0	-53.37	310.87	0.10	-53.27
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004985826	0	36	-1.0	-48.11	315.59	-0.09	-48.20
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004985827	0	36	-1.0	-48.19	315.85	-0.14	-48.33
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004985828	0	40	0.0	-61.69	318.92	-0.16	-61.85
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004985829	0	35	0.0	-37.63	291.76	-0.73	-38.36
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004985830	0	37	-1.0	-52.96	318.33	0.60	-52.36
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004985831	0	36	-1.0	-47.91	300.55	-1.66	-49.57
COCC(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004985831	1	37	0.0	-47.44	304.17	-1.31	-48.75
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985832	0	38	-1.0	-47.32	312.53	-1.82	-49.14
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985832	1	39	0.0	-47.13	314.88	-1.45	-48.58
COCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004985833	0	34	0.0	-53.13	282.42	-1.66	-54.79
COCC(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004985834	0	41	0.0	-63.74	327.84	0.51	-63.23
COCC(C)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004985835	0	34	0.0	-64.05	297.59	-5.79	-69.84
COCC(C)S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004985835	1	33	-1.0	-43.73	294.29	-6.20	-49.93
COCC(C)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004985836	0	39	0.0	-61.21	314.66	-3.00	-64.21
COCC(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004985837	0	37	0.0	-40.33	313.47	0.12	-40.21
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004985838	0	40	0.0	-57.99	315.11	-1.37	-59.36
COCC(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004985839	0	37	0.0	-50.49	313.34	-0.17	-50.66
COCC(C)S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004985840	0	36	-1.0	-43.66	313.64	0.29	-43.37
COCC(C)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004985841	0	36	0.0	-38.38	298.97	-0.93	-39.31
COCC(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004985842	0	39	0.0	-50.62	320.52	-0.35	-50.97
COCC(C)S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004985843	0	34	0.0	-38.33	291.78	-0.73	-39.06
COCC(C)S(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004985844	0	41	0.0	-50.81	319.90	-2.05	-52.86
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004985845	0	37	0.0	-39.20	301.49	-0.63	-39.83
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004985846	0	36	-1.0	-43.68	321.79	-1.94	-45.62
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004985846	1	37	0.0	-46.79	322.92	-1.64	-48.43
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004985847	0	35	-1.0	-46.78	290.33	-2.57	-49.35
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004985847	1	36	0.0	-43.51	294.30	-1.93	-45.44
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004985848	0	34	0.0	-41.44	283.27	-1.45	-42.89
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004985849	0	36	-1.0	-45.40	313.10	-0.96	-46.36
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004985850	0	37	0.0	-39.18	301.72	-0.68	-39.86
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004985851	0	36	-1.0	-47.01	319.84	-1.97	-48.98
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004985851	1	37	0.0	-46.57	322.93	-1.64	-48.21
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004985852	0	35	-1.0	-46.67	289.96	-2.59	-49.26
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004985852	1	36	0.0	-43.31	294.30	-1.94	-45.25
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985853	0	38	-1.0	-46.14	308.96	-1.57	-47.71
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985853	1	39	0.0	-43.75	312.06	-1.26	-45.01
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004985854	0	35	0.0	-68.18	295.03	-0.78	-68.96
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004985855	0	37	0.0	-38.13	302.54	-0.51	-38.64
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004985856	0	43	0.0	-66.35	341.19	0.55	-65.80
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004985857	0	35	0.0	-62.43	293.33	-2.17	-64.60
COCC(C)S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004985857	1	34	-1.0	-48.93	290.16	-3.53	-52.46
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004985858	0	34	0.0	-64.16	286.50	-2.44	-66.60
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004985859	0	43	0.0	-68.87	341.36	0.58	-68.29
COCC(C)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004985860	0	41	0.0	-68.14	335.48	-0.52	-68.66
CCCC(N)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985861	0	35	-1.0	-42.86	298.31	-2.36	-45.22
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985861	1	36	0.0	-43.68	299.44	-2.06	-45.74
COCC(C)S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004985862	0	31	-1.0	-44.87	281.33	-2.76	-47.63
COCC(C)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004985862	1	32	0.0	-39.69	283.88	-1.58	-41.27
COCCC(N)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985863	0	36	-1.0	-47.17	308.53	-4.09	-51.26
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985863	1	37	0.0	-45.94	311.62	-3.76	-49.70
CCCCC(N)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985864	0	38	-1.0	-46.08	317.85	-1.61	-47.69
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985864	1	39	0.0	-43.68	320.94	-1.28	-44.96
COCC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004985865	0	36	-1.0	-47.72	313.08	-0.96	-48.68
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004985866	0	40	0.0	-48.81	318.86	-0.18	-48.99
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004985867	0	40	0.0	-52.68	314.98	-0.51	-53.19
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004985868	0	40	0.0	-42.58	314.96	-0.27	-42.85
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004985869	0	37	0.0	-54.22	301.80	-1.14	-55.36
CCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CC[NH2+]C1	REAL250004985870	0	40	0.0	-53.36	315.31	0.20	-53.16
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004985871	0	33	-1.0	-46.26	298.65	-0.59	-46.85
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004985872	0	40	0.0	-74.92	321.63	-1.17	-76.09
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004985873	0	40	0.0	-57.96	315.09	-1.37	-59.33
COCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004985874	0	39	0.0	-39.08	309.93	-1.42	-40.50
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004985875	0	32	-1.0	-49.33	288.33	-1.64	-50.97
COCC(C)S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004985876	0	33	-1.0	-47.48	280.33	-2.54	-50.02
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004985876	1	34	0.0	-49.95	283.66	-2.28	-52.23
COCC(C)S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004985877	0	34	-1.0	-44.97	290.13	-4.32	-49.29
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004985878	0	37	0.0	-45.56	301.27	-0.68	-46.24
COCC(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004985879	0	38	0.0	-38.94	310.30	-2.28	-41.22
COCC(C)S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004985879	1	37	-1.0	-48.07	309.48	-3.34	-51.41
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004985880	0	34	-1.0	-44.39	289.17	-4.33	-48.72
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004985881	0	29	-1.0	-49.52	279.51	-2.53	-52.05
COCC(C)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004985882	0	34	0.0	-60.42	293.98	-3.30	-63.72
COCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004985883	0	32	-1.0	-53.74	301.97	-4.08	-57.82
COCC(C)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004985883	1	33	0.0	-78.21	305.43	-3.69	-81.90
COCC(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004985884	0	39	0.0	-60.82	315.53	-1.85	-62.67
COCC(C)S(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004985885	0	32	-1.0	-44.99	297.56	-2.34	-47.33
COCC(C)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004985886	0	36	0.0	-63.08	299.40	-2.08	-65.16
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(N)S1	REAL250004985887	0	32	-1.0	-49.10	296.58	-1.96	-51.06
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004985888	0	40	0.0	-42.48	340.26	-0.76	-43.24
C=CCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCC[NH2+]1	REAL250004985889	0	41	0.0	-43.06	331.09	0.92	-42.14
COCC(C)S(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004985890	0	37	-1.0	-56.46	316.51	-3.49	-59.95
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004985891	0	40	0.0	-37.59	313.17	-0.19	-37.78
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004985892	0	36	0.0	-39.06	292.35	-2.21	-41.27
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004985893	0	34	-1.0	-53.95	302.09	-2.34	-56.29
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004985894	0	34	0.0	-77.77	302.12	-2.47	-80.24
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004985894	1	33	-1.0	-51.30	298.66	-2.88	-54.18
COCC(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004985895	0	38	0.0	-43.27	306.31	-0.57	-43.84
COCC(C)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004985896	0	34	0.0	-53.64	288.54	-1.62	-55.26
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004985897	0	39	0.0	-59.54	314.22	-3.31	-62.85
COCC(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004985898	0	41	0.0	-41.27	338.12	-1.13	-42.40
COCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004985899	0	37	0.0	-39.51	302.83	-1.04	-40.55
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004985900	0	33	-1.0	-42.61	294.53	-0.37	-42.98
COCC(C)S(=O)(=O)[N-]C(=O)C(N)COC	REAL250004985901	0	33	-1.0	-42.13	289.78	-4.90	-47.03
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004985902	0	38	0.0	-57.53	312.78	-0.45	-57.98
COCC(C)S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004985903	0	32	-1.0	-44.65	287.14	-2.90	-47.55
COCC(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004985904	0	39	0.0	-66.79	306.37	-1.69	-68.48
COCC(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004985905	0	38	0.0	-57.42	314.98	-0.26	-57.68
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004985906	0	34	0.0	-53.24	284.94	-1.93	-55.17
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004985907	0	34	0.0	-61.42	292.61	-3.57	-64.99
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004985908	0	41	0.0	-45.87	334.11	0.89	-44.98
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004985909	0	35	0.0	-67.29	309.52	-3.36	-70.65
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004985909	1	34	-1.0	-43.75	306.06	-3.76	-47.51
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004985910	0	33	-1.0	-45.81	293.39	-1.72	-47.53
COCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004985911	0	33	-1.0	-55.80	296.83	-2.29	-58.09
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004985912	0	36	-1.0	-50.49	309.22	-0.07	-50.56
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985913	0	45	0.0	-38.00	348.30	0.86	-37.14
COCC(C)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004985914	0	41	0.0	-59.16	332.80	-1.86	-61.02
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985915	0	41	-1.0	-46.27	331.72	-1.23	-47.50
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985915	1	42	0.0	-43.02	334.82	-0.90	-43.92
COCC(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004985916	0	39	0.0	-39.68	321.08	0.00	-39.68
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(C)COC)CCC1	REAL250004985917	0	37	0.0	-47.19	299.55	-0.56	-47.75
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985918	0	36	0.0	-39.03	298.68	-0.93	-39.96
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985919	0	39	0.0	-38.61	320.18	-0.18	-38.79
COCC(C)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004985920	0	37	0.0	-36.91	308.66	-0.22	-37.13
COCC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004985921	0	32	-1.0	-51.65	300.47	-4.00	-55.65
COCC(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004985922	0	38	0.0	-67.37	313.21	-1.59	-68.96
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004985923	0	40	0.0	-55.29	317.62	-0.30	-55.59
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004985924	0	36	0.0	-82.83	318.49	-4.13	-86.96
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004985925	0	37	0.0	-62.56	302.69	-0.86	-63.42
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004985926	0	35	0.0	-62.26	293.08	-2.12	-64.38
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004985926	1	34	-1.0	-48.85	289.90	-3.48	-52.33
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004985927	0	32	-1.0	-53.47	289.37	-1.75	-55.22
COCC(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004985928	0	37	0.0	-42.32	300.92	-1.78	-44.10
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004985929	0	38	0.0	-43.88	307.34	-2.41	-46.29
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004985929	1	37	-1.0	-43.83	304.01	-3.72	-47.55
COCC(C)S(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004985930	0	37	-1.0	-48.83	317.53	0.31	-48.52
COCC(C)S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004985931	0	36	-1.0	-46.03	307.91	-1.65	-47.68
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004985931	1	37	0.0	-43.46	309.38	-1.27	-44.73
COCC(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004985932	0	40	0.0	-63.68	325.11	-0.09	-63.77
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004985933	0	38	0.0	-79.11	322.27	0.72	-78.39
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004985934	0	31	-1.0	-51.90	283.83	-3.57	-55.47
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985935	0	39	-1.0	-42.76	332.62	-1.01	-43.77
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985935	1	40	0.0	-43.36	333.99	-0.76	-44.12
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004985936	0	35	0.0	-62.23	293.32	-2.16	-64.39
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004985936	1	34	-1.0	-48.90	289.90	-3.48	-52.38
COCC(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004985937	0	42	0.0	-39.17	325.59	-0.99	-40.16
COCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004985938	0	40	0.0	-53.12	314.65	-0.36	-53.48
COCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004985939	0	36	-1.0	-43.49	303.10	-1.85	-45.34
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004985939	1	37	0.0	-44.20	305.84	-1.48	-45.68
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985940	0	36	0.0	-54.66	299.06	-1.06	-55.72
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004985941	0	36	-1.0	-46.55	312.46	-0.04	-46.59
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985942	0	36	0.0	-39.51	294.24	-1.01	-40.52
COCC(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004985943	0	34	0.0	-64.02	286.55	-2.44	-66.46
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004985944	0	37	-1.0	-53.15	318.35	0.58	-52.57
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004985945	0	40	0.0	-47.23	314.02	-0.09	-47.32
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004985946	0	36	0.0	-60.60	293.61	-2.29	-62.89
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004985947	0	32	-1.0	-55.01	288.98	-2.58	-57.59
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004985948	0	37	0.0	-42.16	310.69	-0.53	-42.69
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004985949	0	40	0.0	-66.61	312.07	-0.12	-66.73
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004985950	0	40	0.0	-39.49	322.56	-0.07	-39.56
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004985951	0	40	0.0	-53.68	311.29	-0.29	-53.97
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004985952	0	36	0.0	-66.41	314.27	-2.36	-68.77
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004985952	1	35	-1.0	-47.83	310.81	-2.76	-50.59
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985953	0	39	0.0	-64.32	324.67	-0.15	-64.47
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004985954	0	37	-1.0	-51.81	316.05	0.58	-51.23
COCC(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004985955	0	35	-1.0	-53.87	309.08	-1.72	-55.59
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C(C)COC)=C1	REAL250004985956	0	36	-1.0	-51.89	313.12	0.23	-51.66
COCC(C)S(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004985957	0	41	-1.0	-43.03	337.37	-1.07	-44.10
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004985957	1	42	0.0	-43.95	338.51	-0.76	-44.71
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004985958	0	40	0.0	-54.18	317.97	-1.36	-55.54
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004985959	0	41	0.0	-59.31	317.31	-0.01	-59.32
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004985960	0	42	0.0	-39.18	325.84	-1.04	-40.22
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004985961	0	43	0.0	-38.00	342.65	0.50	-37.50
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004985962	0	31	-1.0	-41.26	280.59	-2.98	-44.24
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004985962	1	32	0.0	-37.98	281.93	-1.55	-39.53
COCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004985963	0	37	0.0	-42.51	298.18	-0.81	-43.32
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004985964	0	33	-1.0	-47.62	290.37	-7.04	-54.66
COCC(C)S(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004985965	0	39	-1.0	-45.81	318.78	-1.36	-47.17
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004985965	1	40	0.0	-50.62	321.91	-1.12	-51.74
COCC(C)S(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004985966	0	42	-1.0	-45.87	329.44	-0.62	-46.49
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004985966	1	43	0.0	-49.20	330.62	-0.46	-49.66
COCC(C)S(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004985967	0	38	-1.0	-46.22	310.17	-1.62	-47.84
COCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004985968	0	37	-1.0	-46.23	309.51	-3.74	-49.97
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004985968	1	38	0.0	-50.68	306.20	-3.26	-53.94
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985969	0	42	0.0	-40.37	330.20	-0.84	-41.21
COCC(C)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004985970	0	43	0.0	-56.29	341.42	0.83	-55.46
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC	REAL250004985971	0	38	-1.0	-47.37	332.52	-2.37	-49.74
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004985971	1	39	0.0	-53.59	333.65	-2.06	-55.65
COCC(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004985972	0	35	-1.0	-43.11	310.62	-3.12	-46.23
COCC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004985973	0	43	0.0	-61.92	340.80	-0.30	-62.22
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004985974	0	35	0.0	-38.62	289.16	-4.22	-42.84
COCC(C)S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004985975	0	35	-1.0	-45.86	289.19	-3.63	-49.49
COCC(C)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004985975	1	36	0.0	-42.24	289.39	-2.25	-44.49
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004985976	0	37	0.0	-39.53	310.22	-3.70	-43.23
COCC(C)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004985977	0	38	0.0	-57.25	310.01	-0.11	-57.36
COCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004985978	0	33	-1.0	-43.32	283.91	-2.19	-45.51
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004985978	1	34	0.0	-43.65	288.88	-1.98	-45.63
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004985979	0	39	0.0	-42.66	328.93	-1.98	-44.64
COCC(C)S(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004985980	0	39	-1.0	-48.02	313.90	-1.46	-49.48
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004985980	1	40	0.0	-51.37	316.26	-1.21	-52.58
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(N)C(C)=NS1	REAL250004985981	0	32	-1.0	-46.07	294.86	-2.31	-48.38
COCC(C)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004985982	0	40	0.0	-57.89	317.58	-0.69	-58.58
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004985983	0	36	0.0	-42.37	309.70	-3.96	-46.33
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004985983	1	35	-1.0	-43.65	306.23	-4.35	-48.00
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004985984	0	43	0.0	-60.00	326.04	-0.06	-60.06
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004985985	0	36	0.0	-73.85	313.96	-2.33	-76.18
COCC(C)S(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004985986	0	32	-1.0	-41.32	290.77	-2.67	-43.99
COCC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004985987	0	41	0.0	-55.63	324.76	-2.37	-58.00
COCC(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004985988	0	43	0.0	-56.42	341.43	0.83	-55.59
COCC(C)S(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004985989	0	42	-1.0	-43.68	330.55	-1.09	-44.77
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004985989	1	43	0.0	-50.72	339.82	-0.71	-51.43
COCC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004985990	0	39	0.0	-72.17	325.58	-3.10	-75.27
COCC(C)S(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004985991	0	37	-1.0	-42.93	313.92	-3.65	-46.58
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004985991	1	38	0.0	-54.29	317.32	-3.36	-57.65
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004985992	0	43	0.0	-57.35	329.07	-0.75	-58.10
COCC(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004985993	0	43	0.0	-52.10	339.23	-0.24	-52.34
COCC(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004985994	0	38	0.0	-60.85	306.43	-2.76	-63.61
COCC(C)S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004985995	0	36	0.0	-65.84	298.85	-2.35	-68.19
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004985996	0	41	0.0	-58.30	326.33	0.02	-58.28
COCC(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004985997	0	40	0.0	-57.72	325.71	0.06	-57.66
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(C)COC)CC1	REAL250004985998	0	34	0.0	-47.93	288.26	-1.03	-48.96
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985999	0	38	-1.0	-46.12	318.10	-1.65	-47.77
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004985999	1	39	0.0	-43.64	321.19	-1.32	-44.96
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004986000	0	32	-1.0	-47.91	288.45	-1.58	-49.49
COCC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004986001	0	41	0.0	-67.53	330.03	-2.96	-70.49
COCC(C)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004986002	0	43	0.0	-55.42	340.24	0.32	-55.10
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(C)COC)CC(OC)C1	REAL250004986003	0	41	0.0	-51.13	333.19	-1.63	-52.76
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004986004	0	37	-1.0	-48.63	309.40	-5.35	-53.98
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004986004	1	38	0.0	-49.39	310.95	-5.13	-54.52
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004986005	0	43	0.0	-37.46	335.55	0.50	-36.96
COCC(C)S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004986006	0	36	-1.0	-46.93	303.92	-2.10	-49.03
COCC(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004986007	0	36	0.0	-45.09	299.43	-2.98	-48.07
COCC(C)S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004986007	1	35	-1.0	-45.75	296.06	-4.20	-49.95
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004986008	0	37	0.0	-66.79	303.60	-1.85	-68.64
COCC(C)S(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004986009	0	35	-1.0	-45.52	308.55	-1.13	-46.65
COCC(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004986010	0	35	0.0	-63.61	292.57	-0.83	-64.44
C=CCC(N)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986011	0	33	-1.0	-42.63	290.12	-2.61	-45.24
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986011	1	34	0.0	-41.06	292.25	-2.31	-43.37
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004986012	0	33	-1.0	-48.69	282.10	-6.14	-54.83
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004986013	0	41	0.0	-79.10	323.58	-0.85	-79.95
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004986014	0	33	-1.0	-48.69	282.10	-6.14	-54.83
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004986015	0	37	0.0	-55.88	301.28	-0.91	-56.79
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004986016	0	34	0.0	-44.45	304.16	-1.60	-46.05
COCC(C)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004986017	0	38	0.0	-67.22	318.48	-1.19	-68.41
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004986018	0	41	0.0	-61.91	331.01	0.41	-61.50
COCC(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004986019	0	41	0.0	-41.93	317.49	0.06	-41.87
COCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004986020	0	41	0.0	-67.44	332.57	-1.05	-68.49
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004986021	0	34	0.0	-50.70	298.52	-2.57	-53.27
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004986021	1	33	-1.0	-47.06	295.06	-2.98	-50.04
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004986022	0	41	0.0	-39.11	324.90	0.35	-38.76
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004986023	0	40	0.0	-59.83	321.73	-0.24	-60.07
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004986024	0	43	0.0	-71.25	332.53	-0.75	-72.00
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004986025	0	41	0.0	-37.41	334.58	0.66	-36.75
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N)N=C1C	REAL250004986026	0	34	-1.0	-44.07	299.95	-0.63	-44.70
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004986027	0	37	-1.0	-42.88	313.64	-3.60	-46.48
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004986027	1	38	0.0	-47.44	316.94	-3.41	-50.85
COCC(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004986028	0	40	-1.0	-46.37	325.97	-2.91	-49.28
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004986028	1	41	0.0	-45.60	330.70	-2.65	-48.25
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004986029	0	40	0.0	-41.39	311.16	-0.10	-41.49
COCC(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004986030	0	38	0.0	-38.44	316.05	-1.29	-39.73
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004986031	0	40	0.0	-59.57	321.73	-0.25	-59.82
COCC(C)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004986032	0	34	0.0	-72.34	304.71	-2.28	-74.62
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004986033	0	37	0.0	-39.62	303.08	-1.08	-40.70
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004986034	0	37	0.0	-39.53	303.58	-1.09	-40.62
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004986035	0	37	0.0	-39.99	309.32	-0.48	-40.47
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C(C)COC)C[NH2+]C1	REAL250004986036	0	38	0.0	-58.10	315.92	-0.93	-59.03
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004986037	0	43	0.0	-58.59	336.60	0.14	-58.45
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004986038	0	40	0.0	-44.86	315.69	-0.18	-45.04
COCC(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004986039	0	34	0.0	-48.00	296.65	-2.60	-50.60
COCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004986040	0	40	0.0	-43.72	315.04	-0.30	-44.02
COCC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004986041	0	36	0.0	-50.57	314.39	-2.68	-53.25
COCC(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004986041	1	35	-1.0	-45.91	310.93	-3.01	-48.92
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004986042	0	38	-1.0	-47.56	305.26	-2.09	-49.65
COCC(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004986042	1	39	0.0	-47.32	307.61	-1.65	-48.97
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004986043	0	41	0.0	-39.72	330.25	0.29	-39.43
COCC(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004986044	0	37	0.0	-57.68	307.19	-1.04	-58.72
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004986045	0	40	0.0	-43.89	315.04	-0.31	-44.20
COCC(C)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004986046	0	37	0.0	-65.30	314.68	-3.42	-68.72
COCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004986047	0	38	0.0	-42.07	311.15	-0.03	-42.10
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004986048	0	43	0.0	-79.01	340.13	-0.46	-79.47
COCC(C)S(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004986049	0	42	-1.0	-45.21	322.36	-0.21	-45.42
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004986049	1	43	0.0	-48.99	316.17	-0.41	-49.40
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004986050	0	41	0.0	-44.06	317.82	0.25	-43.81
COCC(C)S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004986051	0	33	-1.0	-51.71	296.35	-2.67	-54.38
COCC(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004986052	0	38	0.0	-66.27	318.55	-1.26	-67.53
COCC(C)S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004986053	0	37	0.0	-65.03	310.36	-1.60	-66.63
COCC(C)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004986054	0	40	0.0	-70.42	329.45	-0.88	-71.30
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004986055	0	37	0.0	-67.64	307.31	-1.73	-69.37
COCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004986056	0	37	0.0	-52.40	302.25	-1.87	-54.27
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004986057	0	35	-1.0	-41.58	308.14	-3.05	-44.63
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004986057	1	36	0.0	-37.77	311.08	-2.68	-40.45
COCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004986058	0	41	0.0	-59.47	339.29	-0.46	-59.93
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004986059	0	40	0.0	-36.43	322.00	0.13	-36.30
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004986060	0	41	0.0	-41.53	317.51	-0.09	-41.62
COCC(C)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004986061	0	41	0.0	-67.78	321.90	0.82	-66.96
COCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004986062	0	40	-1.0	-50.34	326.77	-2.73	-53.07
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004986063	0	41	0.0	-60.87	325.76	0.05	-60.82
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986064	0	39	0.0	-61.85	317.85	-1.27	-63.12
COCC(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004986065	0	37	0.0	-62.21	308.33	-1.37	-63.58
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986066	0	36	0.0	-51.57	303.35	-0.88	-52.45
COCC(C)S(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004986067	0	40	-1.0	-48.77	322.23	-0.75	-49.52
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004986067	1	41	0.0	-48.97	324.81	-0.65	-49.62
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004986068	0	40	0.0	-66.03	321.62	-1.18	-67.21
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004986069	0	36	-1.0	-48.77	305.58	-4.02	-52.79
COCC(C)S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004986070	0	40	0.0	-63.57	321.46	-0.37	-63.94
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004986071	0	40	0.0	-40.45	323.56	-0.42	-40.87
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004986072	0	40	0.0	-39.62	323.42	-0.29	-39.91
COCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004986073	0	38	0.0	-47.79	311.15	-3.04	-50.83
COCC(C)S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004986074	0	34	-1.0	-45.12	290.46	-2.08	-47.20
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004986074	1	35	0.0	-48.95	294.14	-1.86	-50.81
COCC(C)S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004986075	0	33	0.0	-64.57	287.90	-2.77	-67.34
COCC(C)S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004986076	0	42	0.0	-66.94	326.79	-0.79	-67.73
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004986077	0	43	0.0	-56.28	333.17	0.45	-55.83
COCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004986078	0	39	-1.0	-47.32	314.26	-1.17	-48.49
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004986078	1	40	0.0	-45.05	320.91	-0.76	-45.81
COCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004986079	0	42	-1.0	-43.70	343.57	-0.75	-44.45
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004986079	1	43	0.0	-44.81	346.11	-0.40	-45.21
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004986080	0	32	-1.0	-41.63	290.81	-2.92	-44.55
COCC(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004986081	0	40	0.0	-55.29	319.11	-0.19	-55.48
COCC(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004986082	0	33	-1.0	-54.77	294.38	-2.86	-57.63
COCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004986083	0	41	0.0	-42.99	326.07	0.20	-42.79
COCC(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004986084	0	40	0.0	-64.50	321.93	-1.30	-65.80
COCC(C)S(=O)(=O)[N-]C(=O)C(N)CCOC(C)C	REAL250004986085	0	42	-1.0	-47.26	350.65	-2.37	-49.63
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004986085	1	43	0.0	-45.86	353.74	-2.04	-47.90
CCOCCC(N)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986086	0	39	-1.0	-43.90	332.34	-3.10	-47.00
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986086	1	40	0.0	-45.99	333.47	-2.80	-48.79
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004986087	0	40	0.0	-40.58	323.58	-0.41	-40.99
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004986088	0	38	0.0	-64.62	315.22	-3.41	-68.03
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986089	0	37	0.0	-51.20	316.15	-0.33	-51.53
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004986090	0	40	0.0	-64.18	318.67	-0.14	-64.32
COCC(C)S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004986091	0	41	-1.0	-42.91	329.71	-0.88	-43.79
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004986091	1	42	0.0	-41.36	327.10	-0.84	-42.20
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004986092	0	40	0.0	-66.11	321.62	-1.18	-67.29
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004986093	0	41	0.0	-72.48	330.02	-1.92	-74.40
COCC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004986094	0	36	-1.0	-44.25	314.41	-3.43	-47.68
COCC(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004986095	0	40	0.0	-65.58	327.24	-0.16	-65.74
COCC(C)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004986096	0	43	0.0	-74.82	332.02	-0.75	-75.57
COCC(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004986097	0	39	-1.0	-44.98	329.05	-0.57	-45.55
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004986098	0	36	0.0	-80.42	315.11	-2.48	-82.90
COCC(C)S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004986099	0	32	-1.0	-50.26	293.15	-3.64	-53.90
COCC(C)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004986099	1	33	0.0	-80.53	296.62	-3.24	-83.77
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004986100	0	37	0.0	-60.23	304.40	-1.91	-62.14
COCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004986101	0	43	0.0	-53.22	337.72	-0.33	-53.55
COCC(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004986102	0	41	0.0	-58.42	322.69	0.50	-57.92
COCC(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004986103	0	41	0.0	-68.95	327.86	-1.73	-70.68
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004986104	0	41	0.0	-41.25	313.80	-0.56	-41.81
COCC(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004986105	0	41	0.0	-41.59	323.25	0.94	-40.65
COCC(C)S(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004986106	0	36	-1.0	-42.19	313.44	-2.16	-44.35
COCC(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004986107	0	35	0.0	-65.80	298.77	-1.72	-67.52
COCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004986108	0	37	-1.0	-42.05	314.06	-2.27	-44.32
COCC(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004986108	1	38	0.0	-53.56	317.07	-0.96	-54.52
COCC(C)S(=O)(=O)[N-]C(=O)CCCON	REAL250004986109	0	33	-1.0	-47.30	291.16	-2.78	-50.08
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004986110	0	41	0.0	-46.30	327.20	-1.89	-48.19
COCC(C)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004986111	0	41	0.0	-70.11	334.41	-2.71	-72.82
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004986112	0	42	0.0	-40.71	334.18	-0.71	-41.42
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004986113	0	38	0.0	-46.60	307.35	-1.62	-48.22
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004986113	1	37	-1.0	-44.25	304.28	-2.96	-47.21
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004986114	0	34	0.0	-66.95	300.61	-4.30	-71.25
COCC(C)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004986114	1	34	0.0	-83.01	300.77	-4.33	-87.34
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004986114	1	33	-1.0	-45.16	297.15	-4.70	-49.86
COCC(C)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004986115	0	40	0.0	-36.87	318.97	0.16	-36.71
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004986116	0	41	0.0	-66.23	324.75	0.04	-66.19
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250004986117	0	33	-1.0	-44.14	289.51	-4.88	-49.02
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004986118	0	39	0.0	-40.45	312.18	-1.48	-41.93
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004986119	0	39	0.0	-40.43	312.43	-1.51	-41.94
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004986120	0	40	0.0	-36.71	319.21	0.12	-36.59
COCC(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004986121	0	38	0.0	-46.45	314.63	-0.67	-47.12
COCC(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004986122	0	32	-1.0	-43.92	299.79	-3.13	-47.05
COCC(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004986123	0	42	0.0	-40.74	334.43	-0.75	-41.49
COCC(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004986124	0	40	0.0	-64.12	318.68	-0.13	-64.25
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004986125	0	33	-1.0	-49.41	285.08	-1.88	-51.29
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004986126	0	38	0.0	-60.23	313.02	-0.39	-60.62
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004986127	0	41	0.0	-54.97	332.13	-0.02	-54.99
CCC1(C(=O)[N-]S(=O)(=O)C(C)COC)CCC[NH2+]C1	REAL250004986128	0	43	0.0	-41.51	324.39	0.84	-40.67
COCC(C)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004986129	0	41	0.0	-59.77	329.74	1.02	-58.75
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004986130	0	38	0.0	-43.32	302.21	-3.53	-46.85
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986131	0	36	0.0	-40.63	295.53	-1.99	-42.62
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986132	0	36	0.0	-40.62	295.78	-2.03	-42.65
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004986133	0	37	0.0	-52.48	302.76	-1.89	-54.37
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004986134	0	43	0.0	-65.91	333.75	-0.12	-66.03
COCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004986135	0	40	-1.0	-44.66	325.91	-0.69	-45.35
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004986135	1	41	0.0	-45.14	327.85	-0.10	-45.24
COCC(C)S(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004986136	0	37	-1.0	-45.61	309.75	-1.38	-46.99
COCC(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004986136	1	38	0.0	-42.99	306.01	-0.27	-43.26
COCC(C)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004986137	0	36	0.0	-72.08	304.50	-4.00	-76.08
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986138	0	36	-1.0	-42.12	321.99	-1.83	-43.95
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004986139	0	33	-1.0	-55.58	296.81	-0.60	-56.18
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004986140	0	41	0.0	-62.20	323.72	0.07	-62.13
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004986141	0	32	-1.0	-47.41	302.16	-3.81	-51.22
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004986141	1	33	0.0	-75.70	305.63	-3.40	-79.10
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004986142	0	37	0.0	-67.14	318.41	-2.44	-69.58
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004986142	1	36	-1.0	-46.37	313.56	-2.90	-49.27
COCC(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004986143	0	45	0.0	-51.94	343.97	-0.01	-51.95
CCOCC(N)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986144	0	36	-1.0	-42.35	311.63	-3.92	-46.27
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004986145	0	36	-1.0	-52.40	315.72	-2.72	-55.12
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004986145	1	36	-1.0	-45.21	316.39	-2.67	-47.88
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986146	0	35	-1.0	-46.19	296.60	-2.43	-48.62
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250004986146	1	36	0.0	-43.65	299.68	-2.10	-45.75
COCC(C)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004986147	0	40	0.0	-53.05	317.04	-0.50	-53.55
COCC(C)S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004986148	0	36	0.0	-66.04	299.52	-2.20	-68.24
COCC(C)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004986149	0	36	0.0	-83.74	318.13	-2.47	-86.21
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004986150	0	37	0.0	-46.58	303.50	-1.42	-48.00
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004986151	0	38	0.0	-55.78	308.87	-1.52	-57.30
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004986152	0	38	0.0	-65.97	308.35	-0.44	-66.41
COCC(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004986153	0	38	0.0	-67.37	314.88	-3.50	-70.87
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004986154	0	41	0.0	-57.89	327.37	-2.86	-60.75
COCC(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004986155	0	41	0.0	-71.36	322.60	-0.54	-71.90
COCC(C)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004986156	0	38	0.0	-67.01	307.40	-0.17	-67.18
COCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004986157	0	41	0.0	-54.66	324.06	0.10	-54.56
COCC(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004986158	0	37	0.0	-64.09	305.74	-1.92	-66.01
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004986159	0	38	0.0	-67.03	315.53	-1.04	-68.07
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004986160	0	39	0.0	-47.44	310.59	-2.38	-49.82
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004986161	0	41	0.0	-62.81	328.34	-0.86	-63.67
COCC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004986162	0	34	-1.0	-52.08	301.66	-2.77	-54.85
COCC(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004986162	1	35	0.0	-68.25	305.13	-1.26	-69.51
COCC(C)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004986163	0	41	0.0	-65.75	330.29	-0.55	-66.30
COCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004986164	0	40	0.0	-52.59	318.24	-0.50	-53.09
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004986165	0	41	0.0	-57.73	329.76	-0.96	-58.69
COCC(C)S(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004986165	1	40	-1.0	-49.28	327.05	-2.18	-51.46
COCC(C)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004986166	0	40	0.0	-64.53	323.29	-1.31	-65.84
COCC(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004986167	0	38	0.0	-52.81	308.52	-0.54	-53.35
COCC(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004986168	0	41	0.0	-68.73	317.99	0.22	-68.51
COCC(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004986169	0	38	0.0	-53.86	313.11	-0.46	-54.32
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004986170	0	43	0.0	-53.50	339.94	0.10	-53.40
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004986171	0	37	0.0	-73.34	309.64	-1.67	-75.01
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004986172	0	37	0.0	-67.24	312.74	-1.60	-68.84
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004986173	0	35	0.0	-74.10	297.54	-1.69	-75.79
COCC(C)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004986174	0	41	0.0	-50.45	323.28	-0.76	-51.21
COCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004986175	0	40	-1.0	-44.79	324.46	-3.01	-47.80
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004986175	1	41	0.0	-45.33	327.22	-2.47	-47.80
COCC(C)S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004986176	0	35	0.0	-56.38	292.50	-0.97	-57.35
COCC(C)S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004986177	0	33	-1.0	-40.43	294.60	-2.38	-42.81
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004986178	0	37	-1.0	-44.25	306.48	-3.34	-47.59
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004986178	1	38	0.0	-38.48	309.70	-2.03	-40.51
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004986179	0	38	0.0	-39.77	304.91	-0.38	-40.15
COCC(C)S(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004986180	0	41	0.0	-42.08	334.16	-1.63	-43.71
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C(C)COC)C1	REAL250004986181	0	41	0.0	-40.43	337.59	-1.48	-41.91
COCC(C)S(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004986182	0	40	-1.0	-43.85	328.21	-0.51	-44.36
COCC(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004986182	1	41	0.0	-47.60	325.48	0.02	-47.58
COCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004986183	0	37	0.0	-79.24	323.74	-2.67	-81.91
COCC(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004986184	0	37	0.0	-56.19	303.49	-0.90	-57.09
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986185	0	38	0.0	-49.84	308.42	0.11	-49.73
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986186	0	31	-1.0	-51.90	272.04	-1.56	-53.46
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986186	1	32	0.0	-48.11	275.42	-1.22	-49.33
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986187	0	31	-1.0	-51.87	272.04	-1.56	-53.43
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986187	1	32	0.0	-47.99	275.14	-1.23	-49.22
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986188	0	32	0.0	-45.38	275.58	-0.88	-46.26
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC(F)F)C1CCCCC1	REAL250004986189	0	39	0.0	-45.46	312.37	0.74	-44.72
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986190	0	30	0.0	-43.28	260.84	-0.24	-43.52
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986191	0	32	0.0	-45.35	275.58	-0.88	-46.23
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)CC(F)F)CC12	REAL250004986192	0	34	0.0	-77.16	281.57	-0.19	-77.35
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986193	0	33	0.0	-41.61	277.52	0.49	-41.12
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)[C@H]2C[C@H]21	REAL250004986194	0	31	0.0	-76.70	271.91	-0.78	-77.48
NC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2CCC1CC2	REAL250004986195	0	36	-1.0	-55.45	289.91	-0.25	-55.70
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2CCC1CC2	REAL250004986195	1	37	0.0	-56.24	292.58	0.09	-56.15
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004986196	0	33	0.0	-53.81	274.50	0.34	-53.47
NC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1F	REAL250004986197	0	29	-1.0	-54.69	275.62	-0.40	-55.09
O=C([N-]S(=O)(=O)CC(F)F)C12CCC1CC[NH2+]2	REAL250004986198	0	31	0.0	-53.51	265.68	0.01	-53.50
CN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(N)=N1	REAL250004986199	0	26	-1.0	-56.18	253.03	-1.51	-57.69
O=C([N-]S(=O)(=O)CC(F)F)C12CC(C1)C[NH2+]2	REAL250004986200	0	28	0.0	-54.13	251.16	-0.78	-54.91
O=C([N-]S(=O)(=O)CC(F)F)C12CCC(C[NH2+]1)C2	REAL250004986201	0	31	0.0	-52.14	266.16	-0.20	-52.34
O=C([N-]S(=O)(=O)CC(F)F)C12CC1C[NH2+]CCC2	REAL250004986202	0	34	0.0	-69.81	283.09	0.74	-69.07
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986203	0	37	0.0	-81.52	309.46	0.48	-81.04
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986204	0	29	-1.0	-48.09	269.67	-1.46	-49.55
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986204	1	30	0.0	-49.57	270.80	-1.16	-50.73
NC(CC1=NC=CS1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986205	0	28	-1.0	-49.71	280.56	-2.73	-52.44
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986206	0	35	0.0	-45.50	297.08	-0.10	-45.60
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004986207	0	27	0.0	-86.28	269.10	-1.10	-87.38
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986208	0	35	0.0	-45.47	297.08	-0.10	-45.57
N#CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC[NH2+]CC1	REAL250004986209	0	34	0.0	-66.59	294.88	0.34	-66.25
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986210	0	33	0.0	-63.78	283.90	0.51	-63.27
CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1CCC[NH2+]C1	REAL250004986211	0	39	0.0	-72.69	312.16	1.30	-71.39
CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1CC[NH2+]CC1	REAL250004986212	0	39	0.0	-75.15	312.34	1.34	-73.81
CC([NH3+])C1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004986213	0	29	0.0	-85.15	283.37	-2.64	-87.79
CC(N)C1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004986213	1	28	-1.0	-58.26	279.89	-2.98	-61.24
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986214	0	31	0.0	-43.80	277.13	0.25	-43.55
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)CC(F)F	REAL250004986215	0	37	0.0	-66.46	295.04	1.00	-65.46
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986216	0	30	0.0	-60.26	256.80	-0.71	-60.97
O=C([N-]S(=O)(=O)CC(F)F)C1=CCC[NH2+]CC1	REAL250004986217	0	31	0.0	-77.61	265.79	0.36	-77.25
NC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCCCC1	REAL250004986218	0	38	-1.0	-49.80	304.42	0.06	-49.74
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCCCC1	REAL250004986218	1	39	0.0	-49.14	304.88	0.82	-48.32
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986219	0	35	0.0	-54.48	283.83	-1.09	-55.57
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986220	0	36	0.0	-44.57	284.47	-0.41	-44.98
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986221	0	33	0.0	-63.64	277.77	-0.35	-63.99
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986222	0	32	-1.0	-51.01	292.14	1.13	-49.88
COCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]C1	REAL250004986223	0	34	0.0	-56.27	292.00	-1.21	-57.48
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986224	0	32	-1.0	-57.14	297.25	-0.75	-57.89
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986224	1	33	0.0	-60.42	300.34	-0.42	-60.84
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986225	0	28	0.0	-83.78	255.79	-1.44	-85.22
CN1CC(C(=O)[N-]S(=O)(=O)CC(F)F)NCC1=O	REAL250004986226	0	30	-1.0	-49.01	273.81	-3.63	-52.64
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986227	0	30	0.0	-49.48	262.64	-1.00	-50.48
CC(C)C(C(=O)[N-]S(=O)(=O)CC(F)F)C(C)[NH3+]	REAL250004986228	0	35	0.0	-57.55	283.96	-0.26	-57.81
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986229	0	38	0.0	-44.85	293.96	-0.20	-45.05
N#CCCCC(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986230	0	29	-1.0	-50.31	277.71	-1.51	-51.82
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986230	1	30	0.0	-55.14	278.84	-1.20	-56.34
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986231	0	33	0.0	-71.52	276.48	-0.88	-72.40
O=C([N-]S(=O)(=O)CC(F)F)C1CC12CCC[NH2+]C2	REAL250004986232	0	34	0.0	-54.13	286.49	0.77	-53.36
CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC[NH2+]1	REAL250004986233	0	33	0.0	-51.16	275.16	0.82	-50.34
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986234	0	30	0.0	-63.43	265.83	-0.30	-63.73
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CO1	REAL250004986235	0	27	0.0	-81.14	260.73	-2.09	-83.23
NCC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CO1	REAL250004986235	1	26	-1.0	-57.19	257.27	-2.50	-59.69
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986236	0	26	-1.0	-52.09	247.91	-2.02	-54.11
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986237	0	33	0.0	-79.08	306.18	-0.32	-79.40
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986238	0	30	0.0	-72.76	266.78	-2.67	-75.43
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986239	0	30	0.0	-62.46	266.76	-1.28	-63.74
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC(F)F)(C1)C2	REAL250004986240	0	31	0.0	-88.01	276.89	-0.71	-88.72
NC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2(CCC2)C1	REAL250004986241	0	33	-1.0	-53.88	284.00	-0.46	-54.34
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2(CCC2)C1	REAL250004986241	1	34	0.0	-54.48	288.51	-0.04	-54.52
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC(F)F	REAL250004986242	0	32	0.0	-84.90	288.34	0.93	-83.97
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986243	0	38	0.0	-53.32	303.27	-0.31	-53.63
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986244	0	33	0.0	-60.38	280.78	0.19	-60.19
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004986245	0	37	0.0	-76.17	311.47	1.67	-74.50
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986246	0	30	0.0	-74.98	264.98	-1.35	-76.33
O=C([N-]S(=O)(=O)CC(F)F)C(F)C1CC[NH2+]C1	REAL250004986247	0	30	0.0	-67.03	264.69	-0.48	-67.51
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986248	0	31	0.0	-55.25	268.39	-3.27	-58.52
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986249	0	32	-1.0	-48.06	290.46	-2.84	-50.90
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986250	0	30	0.0	-43.78	256.65	-1.26	-45.04
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986251	0	33	0.0	-71.49	280.19	-0.84	-72.33
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986252	0	33	0.0	-49.72	269.30	-0.85	-50.57
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986253	0	33	0.0	-60.42	273.65	-1.05	-61.47
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986254	0	36	0.0	-51.29	286.44	-0.32	-51.61
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986255	0	33	0.0	-73.16	281.04	-0.77	-73.93
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]1	REAL250004986256	0	33	0.0	-67.48	280.56	0.23	-67.25
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=NC2=C1CCN2	REAL250004986257	0	29	-1.0	-54.27	269.96	0.12	-54.15
O=C([N-]S(=O)(=O)CC(F)F)C1CC2C=CC1[NH2+]C2	REAL250004986258	0	32	0.0	-39.90	268.74	0.57	-39.33
O=C([N-]S(=O)(=O)CC(F)F)C1CCC(C2CC2)[NH2+]1	REAL250004986259	0	34	0.0	-41.47	292.65	1.09	-40.38
CC(C(=O)[N-]S(=O)(=O)CC(F)F)N1CCNCC1=O	REAL250004986260	0	33	-1.0	-62.50	287.96	-1.83	-64.33
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)N1C=C(N)C=N1	REAL250004986261	0	32	-1.0	-52.77	292.42	-1.39	-54.16
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)N1C=CC(N)=N1	REAL250004986262	0	32	-1.0	-52.01	292.18	-0.40	-52.41
O=C([N-]S(=O)(=O)CC(F)F)C1[NH2+]CC12CCOCC2	REAL250004986263	0	35	0.0	-50.98	283.01	-1.07	-52.05
O=C([N-]S(=O)(=O)CC(F)F)C1[NH2+]CC12CCCC2	REAL250004986264	0	34	0.0	-46.39	284.04	0.35	-46.04
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986265	0	34	0.0	-53.14	292.75	-1.41	-54.55
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986266	0	31	0.0	-69.01	267.23	-1.87	-70.88
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004986267	0	28	0.0	-48.20	246.63	-0.67	-48.87
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986268	0	34	0.0	-75.41	294.40	0.87	-74.54
O=C([N-]S(=O)(=O)CC(F)F)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004986269	0	32	0.0	-60.08	274.86	-1.96	-62.04
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCOC1	REAL250004986270	0	34	0.0	-63.20	278.13	-1.75	-64.95
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986271	0	28	0.0	-52.29	247.77	-2.14	-54.43
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986272	0	26	-1.0	-50.18	261.99	-1.72	-51.90
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)OC(C[NH3+])=C1	REAL250004986273	0	30	0.0	-84.84	278.31	-1.44	-86.28
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)OC(CN)=C1	REAL250004986273	1	29	-1.0	-56.92	274.85	-1.85	-58.77
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986274	0	30	0.0	-49.82	272.57	-2.01	-51.83
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC(F)F	REAL250004986275	0	33	0.0	-57.06	293.58	1.01	-56.05
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)CC(F)F	REAL250004986276	0	34	0.0	-62.93	291.58	0.77	-62.16
NCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=CO1	REAL250004986277	0	25	-1.0	-53.91	247.86	-6.04	-59.95
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=CO1	REAL250004986277	1	26	0.0	-59.14	251.33	-5.65	-64.79
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1(F)F	REAL250004986278	0	27	0.0	-61.94	256.34	-1.78	-63.72
O=C([N-]S(=O)(=O)CC(F)F)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004986279	0	34	0.0	-61.28	281.30	0.45	-60.83
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986280	0	34	0.0	-58.33	295.30	0.74	-57.59
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986281	0	36	0.0	-72.25	287.25	-0.32	-72.57
CN1N=CC(N)=C1CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986282	0	32	-1.0	-50.49	296.04	-1.35	-51.84
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004986283	0	28	0.0	-48.81	245.54	-0.68	-49.49
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986284	0	33	0.0	-57.07	281.06	0.06	-57.01
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004986285	0	33	0.0	-93.30	302.77	-1.56	-94.86
O=C([N-]S(=O)(=O)CC(F)F)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004986286	0	31	0.0	-39.15	256.66	0.77	-38.38
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004986287	0	31	0.0	-63.24	260.06	-0.43	-63.67
O=C([N-]S(=O)(=O)CC(F)F)[C@]12C[C@H]1CCC[NH2+]2	REAL250004986288	0	31	0.0	-52.83	266.43	0.31	-52.52
[NH3+]CCC1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004986289	0	29	0.0	-89.86	285.25	-2.55	-92.41
O=C([N-]S(=O)(=O)CC(F)F)C1CC[NH2+]CC1	REAL250004986290	0	30	0.0	-69.61	259.57	-0.47	-70.08
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004986291	0	26	-1.0	-57.65	251.77	-0.35	-58.00
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004986292	0	26	-1.0	-58.22	251.64	-0.33	-58.55
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004986293	0	30	0.0	-90.74	277.49	-0.18	-90.92
O=C([N-]S(=O)(=O)CC(F)F)C1CCC[NH2+]C1	REAL250004986294	0	30	0.0	-65.65	259.44	-0.51	-66.16
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986295	0	32	-1.0	-52.00	292.82	0.19	-51.81
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986296	0	31	-1.0	-48.63	274.06	-1.52	-50.15
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986296	1	32	0.0	-49.70	274.18	-0.97	-50.67
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986297	0	26	-1.0	-53.04	248.66	-6.66	-59.70
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986298	0	26	-1.0	-53.49	247.05	-0.05	-53.54
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986299	0	35	0.0	-48.01	288.68	0.62	-47.39
N[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1	REAL250004986300	0	29	-1.0	-51.05	271.38	-0.58	-51.63
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986301	0	35	0.0	-79.22	304.47	-0.13	-79.35
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986302	0	31	-1.0	-52.11	264.03	-1.39	-53.50
NC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004986303	0	29	-1.0	-54.39	256.37	-1.60	-55.99
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004986303	1	30	0.0	-57.22	260.39	-1.41	-58.63
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1	REAL250004986304	0	33	0.0	-44.19	292.24	0.60	-43.59
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004986305	0	30	0.0	-80.34	277.49	-0.19	-80.53
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986306	0	32	0.0	-76.74	282.98	-0.91	-77.65
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1N	REAL250004986307	0	29	-1.0	-58.15	269.53	0.42	-57.73
CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC=C1N	REAL250004986308	0	29	-1.0	-59.20	269.42	0.43	-58.77
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004986309	0	29	-1.0	-53.43	274.15	0.24	-53.19
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004986310	0	29	-1.0	-53.52	274.15	0.23	-53.29
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC(F)F	REAL250004986311	0	33	0.0	-66.94	277.23	0.22	-66.72
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004986312	0	28	0.0	-46.54	250.67	-0.41	-46.95
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C2NCCC2=C1	REAL250004986313	0	30	-1.0	-58.94	276.64	0.98	-57.96
CC(N)(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250004986314	0	29	-1.0	-50.82	260.15	-1.21	-52.03
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250004986314	1	30	0.0	-54.82	261.06	-0.93	-55.75
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986315	0	31	-1.0	-52.76	271.08	-1.49	-54.25
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986315	1	32	0.0	-53.34	273.43	-1.12	-54.46
O=C([N-]S(=O)(=O)CC(F)F)C1CC12CC[NH2+]CC2	REAL250004986316	0	34	0.0	-68.98	286.39	0.85	-68.13
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986317	0	27	0.0	-69.01	255.89	-5.41	-74.42
NCC(=O)NCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986317	1	26	-1.0	-48.87	252.59	-5.82	-54.69
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC(F)F	REAL250004986318	0	32	0.0	-66.56	272.97	-2.63	-69.19
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC(F)F	REAL250004986319	0	30	0.0	-45.56	272.02	0.45	-45.11
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986320	0	33	0.0	-62.95	273.67	-1.02	-63.97
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC(F)F	REAL250004986321	0	30	0.0	-55.89	271.89	0.17	-55.72
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)CC(F)F	REAL250004986322	0	29	-1.0	-49.28	271.94	0.67	-48.61
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986323	0	32	0.0	-56.04	279.08	-0.02	-56.06
COC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]CC1	REAL250004986324	0	34	0.0	-55.47	278.46	-1.71	-57.18
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1CCCC[NH2+]1	REAL250004986325	0	30	0.0	-44.00	259.54	-0.21	-44.21
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986326	0	29	-1.0	-52.51	278.14	-1.59	-54.10
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986326	1	30	0.0	-51.84	281.23	-1.26	-53.10
N[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1	REAL250004986327	0	29	-1.0	-51.01	271.40	-0.59	-51.60
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1CCCC[NH2+]1	REAL250004986328	0	30	0.0	-44.03	259.55	-0.21	-44.24
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986329	0	29	-1.0	-49.02	280.10	-1.57	-50.59
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986329	1	30	0.0	-51.84	281.23	-1.26	-53.10
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986330	0	31	-1.0	-48.41	269.54	-1.19	-49.60
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986330	1	32	0.0	-48.73	270.62	-0.91	-49.64
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004986331	0	28	0.0	-74.37	253.47	-0.43	-74.80
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986332	0	30	0.0	-42.81	261.09	-0.17	-42.98
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986333	0	36	0.0	-72.20	299.50	0.93	-71.27
O=C([N-]S(=O)(=O)CC(F)F)C1C[NH2+]CCO1	REAL250004986334	0	28	0.0	-68.94	251.63	-1.78	-70.72
O=C([N-]S(=O)(=O)CC(F)F)C1CNCCO1	REAL250004986334	1	27	-1.0	-54.92	248.46	-3.14	-58.06
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986335	0	32	-1.0	-49.08	295.14	0.21	-48.87
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)CC(F)F	REAL250004986336	0	36	0.0	-74.49	299.66	0.95	-73.54
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986337	0	34	0.0	-74.17	293.78	-0.14	-74.31
O=C([N-]S(=O)(=O)CC(F)F)C1CSCN1	REAL250004986338	0	24	-1.0	-46.66	239.14	-2.64	-49.30
O=C([N-]S(=O)(=O)CC(F)F)C1CSC[NH2+]1	REAL250004986338	1	25	0.0	-45.02	242.43	-1.24	-46.26
COCCC(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986339	0	29	-1.0	-52.57	267.08	-3.76	-56.33
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986339	1	30	0.0	-51.07	270.16	-3.43	-54.50
CCCCC(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986340	0	31	-1.0	-51.74	276.40	-1.27	-53.01
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986340	1	32	0.0	-48.77	279.49	-0.94	-49.71
NC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1	REAL250004986341	0	29	-1.0	-53.45	271.39	-0.58	-54.03
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986342	0	33	0.0	-53.54	277.16	0.20	-53.34
[NH3+]CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CC=C1	REAL250004986343	0	33	0.0	-64.34	293.52	0.24	-64.10
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]CC1	REAL250004986344	0	33	0.0	-57.74	273.28	-0.12	-57.86
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC[NH2+]C1	REAL250004986345	0	33	0.0	-47.29	273.27	0.12	-47.17
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]C1	REAL250004986346	0	30	0.0	-59.45	260.10	-0.76	-60.21
CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]C1	REAL250004986347	0	33	0.0	-54.50	274.69	0.52	-53.98
NC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004986348	0	26	-1.0	-56.95	264.28	0.12	-56.83
NC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC=C1F	REAL250004986349	0	26	-1.0	-52.03	257.20	-0.24	-52.27
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986350	0	33	0.0	-81.09	280.17	-0.82	-81.91
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986351	0	33	0.0	-62.91	273.66	-1.03	-63.94
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986352	0	32	0.0	-45.18	270.74	-1.13	-46.31
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004986353	0	25	-1.0	-54.91	246.63	-1.26	-56.17
O=C([N-]S(=O)(=O)CC(F)F)C1COCCN1	REAL250004986354	0	27	-1.0	-50.58	248.43	-3.94	-54.52
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC[NH2+]1	REAL250004986355	0	30	0.0	-52.08	259.57	-0.31	-52.39
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986356	0	31	0.0	-43.85	268.60	-1.90	-45.75
O=C(CC1COCCN1)[N-]S(=O)(=O)CC(F)F	REAL250004986356	1	30	-1.0	-53.72	268.03	-3.01	-56.73
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1COCCN1	REAL250004986357	0	27	-1.0	-50.03	247.72	-4.00	-54.03
NC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004986358	0	22	-1.0	-55.61	238.07	-2.19	-57.80
NCC1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004986359	0	25	-1.0	-58.79	260.27	-3.70	-62.49
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004986359	1	26	0.0	-84.69	263.74	-3.30	-87.99
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986360	0	32	0.0	-67.03	274.34	-1.30	-68.33
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)CC(F)F	REAL250004986361	0	25	-1.0	-50.53	256.12	-2.00	-52.53
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)SC(N)=N1	REAL250004986362	0	25	-1.0	-54.71	255.13	-1.62	-56.33
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986363	0	33	0.0	-46.95	298.82	-0.42	-47.37
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(Cl)=C1	REAL250004986364	0	26	-1.0	-57.49	264.15	0.13	-57.36
C=CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC[NH2+]1	REAL250004986365	0	34	0.0	-49.61	289.40	1.29	-48.32
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CCCCC1	REAL250004986366	0	39	0.0	-54.67	299.67	0.23	-54.44
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)CC(F)F	REAL250004986367	0	30	-1.0	-62.06	274.81	-3.11	-65.17
O=C([N-]S(=O)(=O)CC(F)F)C1CCCCC[NH2+]1	REAL250004986368	0	33	0.0	-42.82	271.26	0.28	-42.54
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(O)=C1	REAL250004986369	0	27	-1.0	-59.76	260.40	-1.96	-61.72
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004986370	0	27	0.0	-84.17	260.42	-2.08	-86.25
NCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004986370	1	26	-1.0	-56.54	256.96	-2.49	-59.03
O=C([N-]S(=O)(=O)CC(F)F)C12CCC(CC1)[NH2+]2	REAL250004986371	0	31	0.0	-49.22	264.61	-0.18	-49.40
O=C([N-]S(=O)(=O)CC(F)F)C1(F)CC[NH2+]C1	REAL250004986372	0	27	0.0	-58.78	246.84	-1.25	-60.03
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986373	0	32	0.0	-65.50	272.54	-2.93	-68.43
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)CC(F)F	REAL250004986374	0	34	0.0	-46.51	296.43	-0.76	-47.27
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250004986375	0	30	0.0	-44.27	261.39	-0.70	-44.97
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986376	0	26	-1.0	-48.04	252.83	0.02	-48.02
NC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986377	0	38	-1.0	-48.59	315.72	0.39	-48.20
[NH3+]C(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986377	1	39	0.0	-48.34	316.78	0.67	-47.67
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986378	0	32	-1.0	-50.34	284.25	0.44	-49.90
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004986379	0	32	-1.0	-53.83	292.80	0.10	-53.73
O=C([N-]S(=O)(=O)CC(F)F)C1C[NH2+]CC12CC2	REAL250004986380	0	31	0.0	-63.02	271.52	-0.11	-63.13
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986381	0	25	-1.0	-46.32	247.71	-2.53	-48.85
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986382	0	32	0.0	-72.28	264.93	-1.35	-73.63
O=C([N-]S(=O)(=O)CC(F)F)C1CC12CC[NH2+]C2	REAL250004986383	0	31	0.0	-63.37	273.53	0.09	-63.28
NC1=NC=C(CCC(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004986384	0	28	-1.0	-52.10	280.50	-0.65	-52.75
O=C([N-]S(=O)(=O)CC(F)F)C1C[NH2+]CCC1(F)F	REAL250004986385	0	30	0.0	-76.01	268.64	-0.41	-76.42
O=C([N-]S(=O)(=O)CC(F)F)C1([NH2+]C2CC2)CCC1	REAL250004986386	0	34	0.0	-51.65	293.52	1.16	-50.49
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004986387	0	28	0.0	-73.50	267.83	-2.97	-76.47
NCC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004986387	1	27	-1.0	-49.57	264.36	-3.37	-52.94
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986388	0	26	-1.0	-51.84	251.95	-1.38	-53.22
CN1N=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1N	REAL250004986389	0	26	-1.0	-61.04	255.14	-1.90	-62.94
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986390	0	29	-1.0	-56.23	267.77	0.27	-55.96
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986391	0	38	0.0	-43.22	306.85	1.19	-42.03
CNC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CN(C)N=C1	REAL250004986392	0	32	-1.0	-55.90	298.23	-2.00	-57.90
C[NH2+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CN(C)N=C1	REAL250004986392	1	33	0.0	-49.28	297.39	-0.77	-50.05
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986393	0	34	0.0	-65.43	291.36	-1.53	-66.96
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986394	0	34	-1.0	-51.89	290.28	-0.89	-52.78
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986394	1	35	0.0	-48.05	293.37	-0.57	-48.62
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986395	0	32	0.0	-45.00	279.64	0.33	-44.67
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986396	0	30	-1.0	-56.03	283.68	-2.61	-58.64
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004986397	0	30	0.0	-53.64	258.11	-0.22	-53.86
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986398	0	32	0.0	-43.91	278.73	0.17	-43.74
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986399	0	30	0.0	-42.29	267.22	0.14	-42.15
NC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CSC=N1	REAL250004986400	0	25	-1.0	-57.55	259.02	-3.67	-61.22
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC(F)F	REAL250004986401	0	31	0.0	-73.07	271.51	-1.22	-74.29
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986402	0	33	0.0	-60.74	275.93	0.08	-60.66
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004986403	0	29	0.0	-88.38	277.04	-3.78	-92.16
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986404	0	30	0.0	-68.07	260.99	-0.48	-68.55
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[NH2+]CCO1	REAL250004986405	0	28	0.0	-68.96	251.63	-1.78	-70.74
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1CNCCO1	REAL250004986405	1	27	-1.0	-55.14	248.45	-3.14	-58.28
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004986406	0	25	-1.0	-58.93	247.67	-1.36	-60.29
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004986407	0	30	0.0	-46.85	259.23	-1.40	-48.25
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)C[NH2+]CCO1	REAL250004986408	0	31	0.0	-48.76	265.64	-2.03	-50.79
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CNCCO1	REAL250004986408	1	30	-1.0	-49.20	262.56	-3.39	-52.59
O=C([N-]S(=O)(=O)CC(F)F)C1CNC2=CC=CC=C21	REAL250004986409	0	30	-1.0	-54.67	276.09	0.66	-54.01
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986410	0	29	-1.0	-51.54	266.47	-1.31	-52.85
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986410	1	30	0.0	-48.50	267.93	-0.93	-49.43
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986411	0	33	0.0	-69.16	283.42	0.29	-68.87
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C2C[NH2+]CC2=C1	REAL250004986412	0	31	0.0	-85.28	280.58	1.10	-84.18
NC1=CN=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004986413	0	24	-1.0	-57.60	242.38	-3.23	-60.83
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986414	0	32	-1.0	-51.36	289.21	-0.71	-52.07
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986414	1	33	0.0	-49.18	292.30	-0.38	-49.56
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1C[NH2+]CCO1	REAL250004986415	0	28	0.0	-68.94	251.63	-1.78	-70.72
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1CNCCO1	REAL250004986415	1	27	-1.0	-55.15	248.45	-3.14	-58.29
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986416	0	35	0.0	-43.74	284.14	-0.65	-44.39
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004986417	0	33	0.0	-60.70	273.20	-0.02	-60.72
NC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCC1	REAL250004986418	0	29	-1.0	-49.09	261.65	-1.51	-50.60
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCC1	REAL250004986418	1	30	0.0	-49.39	264.40	-1.14	-50.53
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986419	0	29	-1.0	-51.89	270.76	0.34	-51.55
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=C2CCNC2=C1	REAL250004986420	0	30	-1.0	-59.25	276.65	0.97	-58.28
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC[NH2+]1	REAL250004986421	0	33	0.0	-53.76	272.32	0.29	-53.47
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=C1	REAL250004986422	0	25	-1.0	-60.46	247.53	-2.23	-62.69
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986423	0	30	0.0	-46.30	268.99	-0.15	-46.45
O=C([N-]S(=O)(=O)CC(F)F)C1CCC[NH2+]CC1	REAL250004986424	0	33	0.0	-74.09	270.88	-0.02	-74.11
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986425	0	33	0.0	-44.86	280.87	0.31	-44.55
O=C([N-]S(=O)(=O)CC(F)F)C1CCCC[NH2+]C1	REAL250004986426	0	33	0.0	-58.51	270.58	0.05	-58.46
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC=N1	REAL250004986427	0	29	0.0	-71.85	272.82	-2.02	-73.87
NCC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC=N1	REAL250004986427	1	28	-1.0	-53.72	269.36	-2.42	-56.14
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986428	0	32	0.0	-69.84	283.22	0.19	-69.65
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250004986429	0	32	0.0	-87.55	298.54	-3.02	-90.57
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004986430	0	33	0.0	-89.60	295.20	0.54	-89.06
O=C([N-]S(=O)(=O)CC(F)F)C1=CC=CC2=C1CCN2	REAL250004986431	0	30	-1.0	-57.84	274.60	0.91	-56.93
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)F)N=C1	REAL250004986432	0	28	-1.0	-59.44	267.64	-1.38	-60.82
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004986433	0	29	-1.0	-57.81	271.67	0.57	-57.24
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986434	0	34	-1.0	-51.87	293.97	-0.76	-52.63
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986434	1	35	0.0	-48.95	297.06	-0.43	-49.38
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986435	0	33	0.0	-66.53	280.93	-0.77	-67.30
O=C([N-]S(=O)(=O)CC(F)F)C1CC2CCC1[NH2+]C2	REAL250004986436	0	34	0.0	-64.93	275.86	0.34	-64.59
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986437	0	35	0.0	-43.76	284.14	-0.66	-44.42
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986438	0	36	0.0	-42.65	301.20	0.84	-41.81
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1CSCN1	REAL250004986439	0	24	-1.0	-46.01	237.96	-2.61	-48.62
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1CSC[NH2+]1	REAL250004986439	1	25	0.0	-43.92	242.65	-1.20	-45.12
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986440	0	30	0.0	-47.73	256.49	-0.43	-48.16
O=C([N-]S(=O)(=O)CC(F)F)C1(C2CC[NH2+]CC2)CC1	REAL250004986441	0	37	0.0	-61.58	305.08	1.60	-59.98
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986442	0	26	-1.0	-51.34	251.14	-6.68	-58.02
CC1CCC(N)(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986443	0	32	-1.0	-51.67	277.09	-0.99	-52.66
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986443	1	33	0.0	-57.19	280.25	-0.75	-57.94
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986444	0	35	-1.0	-51.55	288.00	-0.27	-51.82
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986444	1	36	0.0	-55.86	288.93	-0.09	-55.95
O=C([N-]S(=O)(=O)CC(F)F)C1NOC2CCCC21	REAL250004986445	0	31	-1.0	-52.02	268.47	-1.24	-53.26
NC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCOC1	REAL250004986446	0	30	-1.0	-47.01	269.47	-3.40	-50.41
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCOC1	REAL250004986446	1	31	0.0	-49.41	271.22	-3.08	-52.49
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986447	0	35	0.0	-45.05	288.75	-0.50	-45.55
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986448	0	36	0.0	-62.06	299.73	1.20	-60.86
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004986449	0	33	0.0	-93.11	299.00	0.60	-92.51
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986450	0	31	-1.0	-52.65	290.82	-1.99	-54.64
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986450	1	32	0.0	-58.57	291.96	-1.68	-60.25
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986451	0	28	-1.0	-50.07	266.45	-2.77	-52.84
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250004986452	0	36	0.0	-67.90	299.36	0.04	-67.86
O=C([N-]S(=O)(=O)CC(F)F)C1NCCC2=C1C=CO2	REAL250004986453	0	30	-1.0	-54.87	275.16	-1.37	-56.24
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986454	0	28	0.0	-44.02	247.74	-3.88	-47.90
O=C([N-]S(=O)(=O)CC(F)F)C1C2NCCOC21	REAL250004986455	0	28	-1.0	-51.56	256.06	-3.45	-55.01
O=C([N-]S(=O)(=O)CC(F)F)C1C2[NH2+]CCOC21	REAL250004986455	1	29	0.0	-46.83	247.69	-1.86	-48.69
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986456	0	30	0.0	-44.27	268.53	-3.32	-47.59
O=C([N-]S(=O)(=O)CC(F)F)C1C2CCC[NH2+]C21	REAL250004986457	0	31	0.0	-63.30	268.32	0.26	-63.04
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986458	0	32	0.0	-47.54	287.24	-1.60	-49.14
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986459	0	32	-1.0	-53.45	272.45	-1.12	-54.57
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986459	1	33	0.0	-58.09	274.56	-0.82	-58.91
CC1=NSC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1N	REAL250004986460	0	25	-1.0	-51.40	253.41	-1.97	-53.37
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986461	0	33	0.0	-63.52	275.96	-0.30	-63.82
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986462	0	29	0.0	-47.36	268.32	-3.57	-50.93
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986462	1	28	-1.0	-49.99	264.84	-3.96	-53.95
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986463	0	36	0.0	-65.97	284.59	0.24	-65.73
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004986464	0	29	0.0	-79.04	272.51	-2.00	-81.04
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986465	0	25	-1.0	-44.75	252.08	-2.23	-46.98
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)SC(CN)=N1	REAL250004986466	0	28	-1.0	-52.68	277.72	-2.89	-55.57
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)SC(C[NH3+])=N1	REAL250004986466	1	29	0.0	-81.80	281.19	-2.48	-84.28
[NH3+]CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCOC1	REAL250004986467	0	34	0.0	-60.67	286.19	-2.02	-62.69
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986468	0	36	0.0	-62.00	299.73	1.20	-60.80
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986469	0	35	-1.0	-49.18	288.85	-0.71	-49.89
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986469	1	36	0.0	-56.99	298.12	-0.32	-57.31
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC(F)F)(C1)CO2	REAL250004986470	0	32	0.0	-78.35	283.88	-2.73	-81.08
COC1CC(N)(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986471	0	30	-1.0	-48.53	272.23	-3.27	-51.80
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986471	1	31	0.0	-60.94	275.63	-2.98	-63.92
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986472	0	36	0.0	-61.78	287.37	-0.36	-62.14
[NH3+]CC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1CCC1	REAL250004986473	0	36	0.0	-56.66	297.54	0.14	-56.52
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004986474	0	30	0.0	-68.28	272.92	-0.46	-68.74
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986475	0	31	0.0	-79.99	272.27	-2.12	-82.11
O=C([N-]S(=O)(=O)CC(F)F)C1=C2C[NH2+]CCN2C=N1	REAL250004986476	0	31	0.0	-77.55	277.85	0.07	-77.48
O=C([N-]S(=O)(=O)CC(F)F)C1=C2CNCCN2C=N1	REAL250004986476	1	30	-1.0	-62.96	274.74	-1.28	-64.24
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986477	0	31	-1.0	-55.14	285.50	-0.94	-56.08
O=C([N-]S(=O)(=O)CC(F)F)C1C[NH2+]CC12CCC2	REAL250004986478	0	34	0.0	-63.71	284.88	0.36	-63.35
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986479	0	33	0.0	-63.42	284.02	0.44	-62.98
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986480	0	31	-1.0	-48.43	278.36	-1.24	-49.67
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986480	1	32	0.0	-48.77	279.49	-0.94	-49.71
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986481	0	31	-1.0	-51.14	287.77	-1.59	-52.73
NC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=CC=N1	REAL250004986482	0	25	-1.0	-53.77	247.01	-1.24	-55.01
NC(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986483	0	36	-1.0	-48.40	308.08	0.32	-48.08
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986483	1	37	0.0	-48.13	309.12	0.61	-47.52
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC(F)F)CCOC1	REAL250004986484	0	34	0.0	-73.29	288.59	-2.63	-75.92
C[C@@]1(CCC(=O)[N-]S(=O)(=O)CC(F)F)CCC[NH2+]1	REAL250004986485	0	36	0.0	-60.84	298.54	0.70	-60.14
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC(OC)C1	REAL250004986486	0	34	0.0	-57.79	291.50	-1.24	-59.03
N[C@]1(C(=O)[N-]S(=O)(=O)CC(F)F)CC[C@H](O)C1	REAL250004986487	0	30	-1.0	-53.18	266.28	-5.05	-58.23
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC(F)F)CC[C@H](O)C1	REAL250004986487	1	31	0.0	-55.84	269.51	-4.79	-60.63
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC(F)F)[NH2+]C1	REAL250004986488	0	36	0.0	-42.76	293.86	0.89	-41.87
CC1(C(N)C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986489	0	29	-1.0	-49.35	263.76	-1.76	-51.11
O=C([N-]S(=O)(=O)CC(F)F)C12COC(C[NH2+]1)C2	REAL250004986490	0	29	0.0	-51.42	257.98	-2.64	-54.06
O=C([N-]S(=O)(=O)CC(F)F)C12COC(CN1)C2	REAL250004986490	1	28	-1.0	-51.92	254.45	-3.84	-55.76
O=C([N-]S(=O)(=O)CC(F)F)C1C[NH2+]CCC12CCC2	REAL250004986491	0	37	0.0	-64.53	292.42	1.02	-63.51
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986492	0	30	0.0	-70.43	261.22	-1.48	-71.91
N[C@@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986493	0	38	-1.0	-48.58	315.72	0.39	-48.19
[NH3+][C@@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986493	1	39	0.0	-48.33	316.77	0.67	-47.66
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986494	0	28	-1.0	-51.16	267.11	-0.80	-51.96
O=C([N-]S(=O)(=O)CC(F)F)C1=CCC[NH2+]C1	REAL250004986495	0	28	0.0	-70.41	250.89	-0.44	-70.85
O=C([N-]S(=O)(=O)CC(F)F)C1C[NH2+]CC2=CNN=C21	REAL250004986496	0	31	0.0	-69.20	276.83	-1.89	-71.09
O=C([N-]S(=O)(=O)CC(F)F)C1CNCC2=CNN=C21	REAL250004986496	1	30	-1.0	-57.98	273.68	-3.26	-61.24
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986497	0	34	0.0	-85.21	282.12	-0.50	-85.71
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC(F)F)CC1CCCC1	REAL250004986498	0	39	0.0	-46.02	317.93	0.94	-45.08
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1CCC[NH2+]C1	REAL250004986499	0	30	0.0	-65.66	259.43	-0.51	-66.17
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)SC=C1	REAL250004986500	0	27	0.0	-48.93	262.47	-1.23	-50.16
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986501	0	31	0.0	-73.18	277.03	-0.85	-74.03
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004986502	0	34	0.0	-64.65	289.86	0.75	-63.90
O=C([N-]S(=O)(=O)CC(F)F)C12CC(C[NH2+]1)CCC2	REAL250004986503	0	34	0.0	-47.88	275.80	0.45	-47.43
CC1=C(C(N)C(=O)[N-]S(=O)(=O)CC(F)F)C=NN1C	REAL250004986504	0	32	-1.0	-53.88	292.51	-2.37	-56.25
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986505	0	34	0.0	-62.34	284.26	-0.71	-63.05
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CO1	REAL250004986506	0	27	0.0	-55.45	256.82	-2.19	-57.64
NCC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=CO1	REAL250004986506	1	26	-1.0	-56.92	253.37	-2.60	-59.52
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986507	0	37	0.0	-42.05	308.26	1.54	-40.51
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004986508	0	34	0.0	-44.08	283.73	0.75	-43.33
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC(F)F)C1CCCCC1	REAL250004986509	0	39	0.0	-43.96	309.44	0.85	-43.11
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986510	0	33	0.0	-66.13	280.29	0.11	-66.02
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986511	0	36	0.0	-75.49	291.38	0.03	-75.46
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986512	0	34	0.0	-42.07	292.87	1.04	-41.03
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986513	0	27	-1.0	-49.58	258.25	-0.26	-49.84
NC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC(F)(F)C1	REAL250004986514	0	29	-1.0	-46.97	276.03	-1.40	-48.37
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC(F)(F)C1	REAL250004986514	1	30	0.0	-55.37	271.97	-0.94	-56.31
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986515	0	30	-1.0	-50.57	272.73	-3.09	-53.66
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986515	1	31	0.0	-54.09	275.13	-3.01	-57.10
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC[NH2+]CC1	REAL250004986516	0	37	0.0	-64.04	303.09	1.06	-62.98
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986517	0	32	-1.0	-52.13	293.96	-2.02	-54.15
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986518	0	33	-1.0	-52.06	284.28	-2.53	-54.59
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986518	1	34	0.0	-50.56	288.99	-2.27	-52.83
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986519	0	33	0.0	-46.15	269.71	0.24	-45.91
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC(F)F)CCSC1	REAL250004986520	0	31	0.0	-43.23	274.60	-0.95	-44.18
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986521	0	33	0.0	-66.02	280.29	0.11	-65.91
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986522	0	27	0.0	-78.20	263.01	-1.90	-80.10
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250004986523	0	30	0.0	-44.57	265.58	-0.91	-45.48
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250004986524	0	30	0.0	-44.53	265.57	-0.91	-45.44
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986525	0	30	0.0	-43.79	267.03	-0.18	-43.97
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC(F)F)C[NH2+]C1	REAL250004986526	0	31	0.0	-63.30	274.21	-0.55	-63.85
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986527	0	36	0.0	-64.14	295.15	0.49	-63.65
C=CC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]CC1	REAL250004986528	0	37	0.0	-69.63	294.25	0.71	-68.92
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(CCCC2)C[NH2+]1	REAL250004986529	0	37	0.0	-45.48	302.47	1.13	-44.35
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C[NH2+]1	REAL250004986530	0	33	0.0	-45.93	274.38	0.32	-45.61
O=C(C[NH2+]CCC(F)(F)F)[N-]S(=O)(=O)CC(F)F	REAL250004986531	0	29	0.0	-50.05	279.98	0.03	-50.02
O=C(CNCCC(F)(F)F)[N-]S(=O)(=O)CC(F)F	REAL250004986531	1	28	-1.0	-48.76	276.99	-1.32	-50.08
O=C([N-]S(=O)(=O)CC(F)F)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004986532	0	37	0.0	-46.94	301.46	1.13	-45.81
O=C([N-]S(=O)(=O)CC(F)F)C1CCC2(CCC2)C[NH2+]1	REAL250004986533	0	37	0.0	-43.25	304.25	1.43	-41.82
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)OC=C1	REAL250004986534	0	27	0.0	-52.64	255.20	-2.26	-54.90
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004986535	0	37	0.0	-68.55	314.41	1.61	-66.94
NC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC2CCC1C2	REAL250004986536	0	36	-1.0	-49.80	296.70	0.33	-49.47
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC2CCC1C2	REAL250004986536	1	37	0.0	-50.35	298.16	0.52	-49.83
CC1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)[NH2+]C1	REAL250004986537	0	33	0.0	-43.74	280.86	0.29	-43.45
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986538	0	29	0.0	-55.90	272.70	-2.30	-58.20
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986538	1	28	-1.0	-51.07	269.50	-2.67	-53.74
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986539	0	31	-1.0	-50.27	265.00	-1.60	-51.87
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986539	1	32	0.0	-53.39	265.88	-1.34	-54.73
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(CCC2)C[NH2+]1	REAL250004986540	0	34	0.0	-45.11	288.55	0.67	-44.44
O=C([N-]S(=O)(=O)CC(F)F)C1(CF)CC[NH2+]C1	REAL250004986541	0	30	0.0	-56.86	265.35	-0.41	-57.27
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)[NH2+]C1	REAL250004986542	0	33	0.0	-48.99	273.34	0.07	-48.92
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986543	0	37	0.0	-60.38	295.79	0.96	-59.42
NC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC(C(F)F)C1	REAL250004986544	0	29	-1.0	-57.17	270.65	-1.36	-58.53
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC(C(F)F)C1	REAL250004986544	1	30	0.0	-54.83	273.66	-1.13	-55.96
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986545	0	30	0.0	-70.84	273.23	-3.09	-73.93
O=C([N-]S(=O)(=O)CC(F)F)C1[NH2+]CCC12CC2	REAL250004986546	0	31	0.0	-47.13	269.45	0.36	-46.77
O=C([N-]S(=O)(=O)CC(F)F)C1(C2=CC[NH2+]CC2)CC1	REAL250004986547	0	35	0.0	-75.50	302.93	1.38	-74.12
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986548	0	36	0.0	-85.10	298.44	-0.07	-85.17
NC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCCCC1	REAL250004986549	0	35	-1.0	-51.11	280.66	0.17	-50.94
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCCCC1	REAL250004986549	1	36	0.0	-54.15	274.73	-0.06	-54.21
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC[NH2+]CC1	REAL250004986550	0	39	0.0	-55.46	305.35	1.02	-54.44
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004986551	0	34	0.0	-49.44	276.24	0.60	-48.84
NC1=CN(CC(=O)[N-]S(=O)(=O)CC(F)F)N=C1	REAL250004986552	0	26	-1.0	-57.46	254.90	-2.33	-59.79
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986553	0	31	0.0	-72.19	276.86	-0.89	-73.08
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986554	0	30	0.0	-71.46	268.92	-1.28	-72.74
NC(CC1=CC=CS1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986555	0	29	-1.0	-50.96	283.45	-0.73	-51.69
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986556	0	33	0.0	-75.85	287.76	-0.51	-76.36
C#CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]CC1	REAL250004986557	0	35	0.0	-59.48	294.99	1.43	-58.05
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986558	0	30	0.0	-73.02	265.59	-1.36	-74.38
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004986559	0	30	0.0	-57.82	260.80	-1.54	-59.36
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)CC(F)F)C2	REAL250004986560	0	35	0.0	-78.99	301.99	-2.12	-81.11
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986561	0	28	-1.0	-46.74	266.44	-2.67	-49.41
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986561	1	29	0.0	-42.15	269.64	-2.34	-44.49
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)CC(F)F	REAL250004986562	0	37	0.0	-62.16	309.07	1.48	-60.68
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC12CCC2	REAL250004986563	0	34	0.0	-66.13	297.70	-0.09	-66.22
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)[NH2+]1	REAL250004986564	0	33	0.0	-41.76	280.54	0.47	-41.29
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986565	0	34	0.0	-48.77	276.46	0.15	-48.62
O=C([N-]S(=O)(=O)CC(F)F)C12CC1CC[NH2+]CC2	REAL250004986566	0	34	0.0	-75.20	280.21	1.20	-74.00
NC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCCO1	REAL250004986567	0	33	-1.0	-56.05	285.07	-2.35	-58.40
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(C1)CCC[NH2+]2	REAL250004986568	0	34	0.0	-66.52	284.31	0.39	-66.13
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986569	0	32	0.0	-67.66	276.40	-0.94	-68.60
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986570	0	30	0.0	-68.26	266.88	-1.03	-69.29
NC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC2CC21	REAL250004986571	0	33	-1.0	-54.51	280.54	-0.36	-54.87
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC2CC21	REAL250004986571	1	34	0.0	-55.62	283.11	-0.28	-55.90
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250004986572	0	33	0.0	-80.27	299.87	0.41	-79.86
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986573	0	33	0.0	-71.49	280.19	-0.84	-72.33
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986574	0	29	-1.0	-51.09	265.83	-3.59	-54.68
CN1C=C(CC(N)C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004986575	0	32	-1.0	-51.63	298.50	-2.04	-53.67
CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC[NH2+]C1	REAL250004986576	0	33	0.0	-69.07	280.01	-0.02	-69.09
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986577	0	33	0.0	-44.94	281.96	0.03	-44.91
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986578	0	33	0.0	-44.84	281.96	0.04	-44.80
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCO1	REAL250004986579	0	31	0.0	-54.31	269.71	-2.70	-57.01
NC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC=CC1	REAL250004986580	0	27	-1.0	-50.98	249.01	-1.74	-52.72
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC=CC1	REAL250004986580	1	28	0.0	-55.58	252.44	-1.48	-57.06
O=C([N-]S(=O)(=O)CC(F)F)C1=NOC2=C1C[NH2+]CC2	REAL250004986581	0	30	0.0	-72.96	273.70	-0.73	-73.69
O=C([N-]S(=O)(=O)CC(F)F)C1=NOC2=C1CNCC2	REAL250004986581	1	29	-1.0	-56.66	270.61	-2.11	-58.77
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986582	0	35	0.0	-59.21	289.66	-0.13	-59.34
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCC[NH2+]1	REAL250004986583	0	36	0.0	-61.76	291.72	0.78	-60.98
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(CCC2)CC[NH2+]1	REAL250004986584	0	37	0.0	-44.50	304.59	1.40	-43.10
NC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCC1	REAL250004986585	0	32	-1.0	-52.95	272.81	-0.83	-53.78
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCC1	REAL250004986585	1	33	0.0	-49.83	279.46	-0.42	-50.25
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986586	0	35	-1.0	-49.21	302.12	-0.42	-49.63
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986586	1	36	0.0	-49.70	304.67	-0.06	-49.76
NC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC2(CCC2)C1	REAL250004986587	0	36	-1.0	-52.58	310.18	0.36	-52.22
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC2(CCC2)C1	REAL250004986587	1	37	0.0	-50.06	313.03	0.74	-49.32
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986588	0	37	0.0	-49.41	290.71	-0.05	-49.46
CC(N)(C(=O)[N-]S(=O)(=O)CC(F)F)C(F)(F)F	REAL250004986589	0	25	-1.0	-47.62	249.36	-2.57	-50.19
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2(CCC2)C1	REAL250004986590	0	37	0.0	-61.35	309.83	0.33	-61.02
O=C([N-]S(=O)(=O)CC(F)F)C1(CF)CC[NH2+]CC1	REAL250004986591	0	33	0.0	-52.22	278.08	-0.04	-52.26
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)CC(F)F)(CC1)CC2	REAL250004986592	0	37	0.0	-86.93	300.13	-0.12	-87.05
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CC(F)F)=N1	REAL250004986593	0	26	-1.0	-60.16	252.94	-2.52	-62.68
O=C([N-]S(=O)(=O)CC(F)F)C1[NH2+]CCC12CCC2	REAL250004986594	0	34	0.0	-47.97	284.63	0.53	-47.44
C[C@@]1(C(=O)[N-]S(=O)(=O)CC(F)F)CC[C@@H]([NH3+])C1	REAL250004986595	0	33	0.0	-69.89	280.46	-0.97	-70.86
O=C([N-]S(=O)(=O)CC(F)F)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004986596	0	35	0.0	-74.65	287.73	1.20	-73.45
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986597	0	35	-1.0	-52.67	309.21	-2.04	-54.71
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986597	1	36	0.0	-50.84	312.29	-1.71	-52.55
CCOCCC(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986598	0	32	-1.0	-49.20	290.89	-2.77	-51.97
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986598	1	33	0.0	-50.89	292.02	-2.46	-53.35
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986599	0	33	0.0	-45.81	281.85	-0.02	-45.83
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)CO1	REAL250004986600	0	31	0.0	-72.33	273.84	-3.08	-75.41
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986601	0	30	0.0	-56.43	274.70	0.01	-56.42
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986602	0	33	0.0	-69.75	277.22	0.19	-69.56
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986603	0	34	-1.0	-48.40	288.26	-0.55	-48.95
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986603	1	35	0.0	-46.42	285.85	-0.47	-46.89
O=C([N-]S(=O)(=O)CC(F)F)C1CNCC(F)(F)C1	REAL250004986604	0	29	-1.0	-49.84	268.50	-1.67	-51.51
O=C([N-]S(=O)(=O)CC(F)F)C1CC(F)(F)CC[NH2+]1	REAL250004986605	0	30	0.0	-47.00	271.47	-0.17	-47.17
O=C([N-]S(=O)(=O)CC(F)F)C1CC(F)(F)CCN1	REAL250004986605	1	29	-1.0	-49.40	268.88	-1.41	-50.81
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2CCC1C2	REAL250004986606	0	37	0.0	-58.03	294.95	-0.11	-58.14
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986607	0	33	0.0	-71.50	280.17	-0.83	-72.33
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986608	0	34	0.0	-78.50	289.91	-1.54	-80.04
O=C([N-]S(=O)(=O)CC(F)F)C1C[NH2+]CC12CCCC2	REAL250004986609	0	37	0.0	-64.04	298.01	0.75	-63.29
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986610	0	29	-1.0	-49.88	272.96	-3.09	-52.97
O=C([N-]S(=O)(=O)CC(F)F)C(F)C1CC[NH2+]CC1	REAL250004986611	0	33	0.0	-66.00	281.35	0.24	-65.76
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986612	0	36	0.0	-80.65	290.32	-0.37	-81.02
[NH3+]C1CCCN(CC(=O)[N-]S(=O)(=O)CC(F)F)C1=O	REAL250004986613	0	34	0.0	-74.79	297.45	-2.04	-76.83
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986614	0	32	-1.0	-50.73	287.56	-0.24	-50.97
NC1=CN=C(C(=O)[N-]S(=O)(=O)CC(F)F)C(Cl)=C1	REAL250004986615	0	25	-1.0	-59.69	260.07	-1.76	-61.45
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004986616	0	29	0.0	-85.50	273.42	-2.09	-87.59
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986617	0	37	0.0	-59.89	272.05	0.36	-59.53
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C[C@@H]2O1	REAL250004986618	0	35	0.0	-41.30	294.79	-0.87	-42.17
NCC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NO1	REAL250004986619	0	25	-1.0	-55.82	251.45	-3.26	-59.08
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NO1	REAL250004986619	1	26	0.0	-85.84	254.92	-2.85	-88.69
N[C@]1(C(=O)[N-]S(=O)(=O)CC(F)F)C[C@@H]2CC[C@@H](C2)C1	REAL250004986620	0	36	-1.0	-51.10	286.28	0.89	-50.21
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC(F)F)C[C@@H]2CC[C@@H](C2)C1	REAL250004986620	1	37	0.0	-51.18	290.51	0.42	-50.76
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986621	0	30	0.0	-64.27	262.33	-1.55	-65.82
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986622	0	36	0.0	-59.65	296.01	0.05	-59.60
O=C([N-]S(=O)(=O)CC(F)F)C1(C2CC2)CC[NH2+]C1	REAL250004986623	0	34	0.0	-65.58	282.57	0.87	-64.71
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986624	0	34	0.0	-74.38	286.16	-1.35	-75.73
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986625	0	34	0.0	-46.02	272.42	-0.18	-46.20
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(C1)CC[NH2+]CC2	REAL250004986626	0	37	0.0	-77.87	304.29	1.23	-76.64
O=C([N-]S(=O)(=O)CC(F)F)C1[NH2+]CCC1C1CC1	REAL250004986627	0	34	0.0	-49.53	288.77	0.87	-48.66
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986628	0	29	-1.0	-49.80	270.41	-1.80	-51.60
NC(CC1=CSC=C1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986629	0	29	-1.0	-50.95	283.02	-0.89	-51.84
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC(F)F)C[C@@H]12	REAL250004986630	0	28	0.0	-71.72	257.09	-1.35	-73.07
NC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2CCC(C2)C1	REAL250004986631	0	36	-1.0	-51.07	285.76	0.91	-50.16
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC2CCC(C2)C1	REAL250004986631	1	37	0.0	-56.65	279.20	-0.13	-56.78
N#CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCNC1	REAL250004986632	0	30	-1.0	-47.22	272.35	-1.89	-49.11
N#CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC[NH2+]C1	REAL250004986632	1	31	0.0	-58.28	275.37	-0.57	-58.85
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004986633	0	33	0.0	-72.85	298.02	-1.19	-74.04
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986634	0	34	0.0	-68.49	291.92	-1.50	-69.99
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)CC(F)F)CO1	REAL250004986635	0	34	0.0	-75.63	292.97	-2.37	-78.00
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986636	0	35	0.0	-45.40	292.74	-0.37	-45.77
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004986637	0	31	0.0	-52.47	265.90	-1.28	-53.75
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004986637	1	30	-1.0	-49.84	262.85	-2.62	-52.46
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004986638	0	27	0.0	-72.65	259.17	-3.96	-76.61
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NN1	REAL250004986638	1	27	0.0	-88.47	259.07	-3.96	-92.43
NCC1=NNC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250004986638	1	26	-1.0	-50.94	255.70	-4.36	-55.30
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986639	0	33	0.0	-41.66	277.52	0.49	-41.17
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004986640	0	34	0.0	-72.11	283.36	0.38	-71.73
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986641	0	32	0.0	-45.20	270.74	-1.13	-46.33
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986642	0	32	0.0	-45.17	270.74	-1.13	-46.30
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC(F)F	REAL250004986643	0	33	0.0	-41.60	277.51	0.49	-41.11
CC12CC(C(=O)[N-]S(=O)(=O)CC(F)F)(C1)[NH2+]C2	REAL250004986644	0	31	0.0	-51.36	273.00	-0.35	-51.71
NC(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=NS1	REAL250004986645	0	25	-1.0	-49.73	258.34	-2.79	-52.52
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986646	0	35	0.0	-46.75	292.61	-0.51	-47.26
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC(F)F	REAL250004986647	0	33	0.0	-53.59	277.17	0.20	-53.39
O=C([N-]S(=O)(=O)CC(F)F)C1(C2CCC2)CC[NH2+]C1	REAL250004986648	0	37	0.0	-68.39	299.12	0.99	-67.40
NC(CCC(F)(F)F)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986649	0	28	-1.0	-51.34	273.04	-1.67	-53.01
[NH3+]C(CCC(F)(F)F)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986649	1	29	0.0	-54.40	276.12	-1.34	-55.74
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=C(CN)S1	REAL250004986650	0	28	-1.0	-58.36	277.32	-2.95	-61.31
CC1=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=C(C[NH3+])S1	REAL250004986650	1	29	0.0	-83.60	280.78	-2.55	-86.15
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC(F)F)C[NH2+]C2	REAL250004986651	0	31	0.0	-71.17	270.38	0.02	-71.15
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1=CC[NH2+]C1	REAL250004986652	0	34	0.0	-59.90	290.43	0.36	-59.54
CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC[NH2+]C1	REAL250004986653	0	36	0.0	-46.29	285.40	1.33	-44.96
O=C([N-]S(=O)(=O)CC(F)F)C1(C2CCC[NH2+]2)CC1	REAL250004986654	0	34	0.0	-48.17	287.54	1.12	-47.05
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986655	0	31	0.0	-47.93	260.51	-3.15	-51.08
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986656	0	30	0.0	-62.77	260.31	-1.41	-64.18
CC(C)(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC[NH2+]C1	REAL250004986657	0	36	0.0	-71.43	292.05	0.27	-71.16
NC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC=CCC1	REAL250004986658	0	33	-1.0	-53.67	282.62	-0.38	-54.05
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC=CCC1	REAL250004986658	1	34	0.0	-50.37	286.41	0.24	-50.13
NC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCSCC1	REAL250004986659	0	30	-1.0	-44.21	263.46	-0.07	-44.28
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCSCC1	REAL250004986659	1	31	0.0	-47.44	266.56	0.20	-47.24
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC(F)F)(C1)OC2	REAL250004986660	0	29	0.0	-77.27	263.21	-3.67	-80.94
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986661	0	29	-1.0	-47.45	280.29	-1.45	-48.90
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1F	REAL250004986662	0	26	-1.0	-61.74	255.37	-0.26	-62.00
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(C1)CC[NH2+]C2	REAL250004986663	0	34	0.0	-73.65	289.61	0.60	-73.05
O=C([N-]S(=O)(=O)CC(F)F)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004986664	0	37	0.0	-61.95	296.03	1.22	-60.73
[NH3+]CC1=NC(CC(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004986665	0	29	0.0	-66.21	283.90	-2.39	-68.60
NCC1=NC(CC(=O)[N-]S(=O)(=O)CC(F)F)=CS1	REAL250004986665	1	28	-1.0	-59.44	280.44	-2.79	-62.23
NCC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004986666	0	25	-1.0	-53.19	260.71	-3.47	-56.66
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CC(F)F)S1	REAL250004986666	1	26	0.0	-82.33	264.18	-3.06	-85.39
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986667	0	30	0.0	-73.45	276.96	-2.11	-75.56
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986667	1	29	-1.0	-52.42	273.50	-2.51	-54.93
[NH3+]CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986668	0	39	0.0	-60.75	315.74	1.39	-59.36
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986669	0	38	0.0	-59.19	303.83	0.35	-58.84
CCOCC(N)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986670	0	29	-1.0	-49.67	269.67	-3.53	-53.20
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986671	0	29	-1.0	-54.66	275.03	-2.29	-56.95
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986671	1	29	-1.0	-50.64	274.70	-2.29	-52.93
O=C([N-]S(=O)(=O)CC(F)F)C1CC2(C1)CCC[NH2+]C2	REAL250004986672	0	37	0.0	-76.95	303.99	1.25	-75.70
CC1(CC(=O)[N-]S(=O)(=O)CC(F)F)CC[NH2+]C1	REAL250004986673	0	33	0.0	-57.78	275.60	-0.18	-57.96
O=C([N-]S(=O)(=O)CC(F)F)C1CC1C1CCC[NH2+]C1	REAL250004986674	0	37	0.0	-76.20	311.47	1.65	-74.55
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986675	0	29	0.0	-71.49	258.08	-1.87	-73.36
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=NO1	REAL250004986676	0	29	0.0	-89.47	276.43	-2.08	-91.55
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986677	0	30	0.0	-52.36	261.46	-1.01	-53.37
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC(F)F)C1=CC=CN=C1	REAL250004986678	0	32	0.0	-45.72	287.15	-1.20	-46.92
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986679	0	31	0.0	-61.35	267.54	-1.19	-62.54
O=C([N-]S(=O)(=O)CC(F)F)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004986680	0	31	0.0	-75.11	266.76	-0.10	-75.21
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC(F)F)CO1	REAL250004986681	0	31	0.0	-72.63	272.91	-3.09	-75.72
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC([NH3+])CCO1	REAL250004986682	0	34	0.0	-62.57	285.67	-2.48	-65.05
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)CC(F)F)C[C@H]12	REAL250004986683	0	34	0.0	-63.23	281.36	-0.21	-63.44
O=C([N-]S(=O)(=O)CC(F)F)C1=CC[NH2+]CCC1	REAL250004986684	0	31	0.0	-73.14	265.70	0.21	-72.93
O=C([N-]S(=O)(=O)CC(F)F)C1CC[NH2+]C12CCC2	REAL250004986685	0	34	0.0	-60.03	282.62	0.44	-59.59
CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC([NH3+])C1	REAL250004986686	0	30	0.0	-71.07	263.41	-1.56	-72.63
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986687	0	31	0.0	-72.12	273.83	-0.66	-72.78
CC1(C)C[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986688	0	39	0.0	-66.55	304.32	1.01	-65.54
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004986689	0	32	0.0	-49.14	271.30	-2.11	-51.25
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC(F)F)O1	REAL250004986690	0	34	0.0	-69.44	286.64	-0.47	-69.91
O=C([N-]S(=O)(=O)CC(F)F)C1=COC2=C1CNC2	REAL250004986691	0	27	-1.0	-58.05	259.96	-2.39	-60.44
O=C([N-]S(=O)(=O)CC(F)F)C1=COC2=C1C[NH2+]C2	REAL250004986691	1	28	0.0	-73.64	263.43	-0.87	-74.51
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)CC(F)F)C21	REAL250004986692	0	34	0.0	-71.14	288.84	-0.21	-71.35
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986693	0	33	0.0	-57.94	276.79	-0.15	-58.09
CC1(C)COC(C(=O)[N-]S(=O)(=O)CC(F)F)C[NH2+]1	REAL250004986694	0	34	0.0	-64.59	288.07	-0.58	-65.17
CC1(C)COC(C(=O)[N-]S(=O)(=O)CC(F)F)CN1	REAL250004986694	1	33	-1.0	-55.38	285.35	-1.79	-57.17
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250004986695	0	33	0.0	-70.30	281.60	-0.93	-71.23
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC=CC1	REAL250004986696	0	31	0.0	-60.42	266.83	-0.16	-60.58
O=C([N-]S(=O)(=O)CC(F)F)C1CC2CC1C[NH2+]C2	REAL250004986697	0	34	0.0	-74.85	276.29	0.61	-74.24
O=C([N-]S(=O)(=O)CC(F)F)C1CC[NH2+]C12CC2	REAL250004986698	0	31	0.0	-59.27	271.42	-0.09	-59.36
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986699	0	36	0.0	-63.45	297.94	0.41	-63.04
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986700	0	30	0.0	-79.62	268.49	-1.35	-80.97
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986701	0	30	0.0	-72.89	271.65	-1.27	-74.16
O=C([N-]S(=O)(=O)CC(F)F)C1C[NH2+]C2(CCC2)CO1	REAL250004986702	0	35	0.0	-64.70	297.10	-0.04	-64.74
O=C([N-]S(=O)(=O)CC(F)F)C1CNC2(CCC2)CO1	REAL250004986702	1	34	-1.0	-55.23	293.20	-1.21	-56.44
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC(F)F)C[C@H]12	REAL250004986703	0	28	0.0	-80.23	255.85	-1.32	-81.55
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986704	0	30	0.0	-40.75	274.48	-0.12	-40.87
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)CC(F)F)C2	REAL250004986705	0	34	0.0	-55.30	281.56	-0.41	-55.71
NC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCOC1	REAL250004986706	0	33	-1.0	-54.03	280.75	-2.69	-56.72
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCOC1	REAL250004986706	1	34	0.0	-50.79	285.52	-2.09	-52.88
[NH3+]CCN1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250004986707	0	38	0.0	-85.06	313.73	-2.65	-87.71
O=C([N-]S(=O)(=O)CC(F)F)C1C=CC[NH2+]C1	REAL250004986708	0	28	0.0	-61.82	251.06	-0.64	-62.46
NC1(C(=O)[N-]S(=O)(=O)CC(F)F)CC(F)(F)C1	REAL250004986709	0	26	-1.0	-50.29	249.32	-2.08	-52.37
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986710	0	30	-1.0	-50.52	265.50	-2.91	-53.43
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250004986710	1	31	0.0	-43.52	268.02	-1.66	-45.18
[NH3+]CC12CCC(C(=O)[N-]S(=O)(=O)CC(F)F)(CO1)C2	REAL250004986711	0	35	0.0	-81.49	298.56	-2.18	-83.67
O=C([N-]S(=O)(=O)CC(F)F)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004986712	0	31	0.0	-45.02	263.41	0.01	-45.01
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986713	0	34	0.0	-47.35	292.66	-1.29	-48.64
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250004986714	0	34	0.0	-45.31	296.11	-1.14	-46.45
NC(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC2CC2C1	REAL250004986715	0	33	-1.0	-49.37	286.76	-0.17	-49.54
[NH3+]C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC2CC2C1	REAL250004986715	1	34	0.0	-52.90	284.22	0.37	-52.53
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250004986716	0	30	0.0	-84.85	282.04	-2.28	-87.13
CC1CC(C(=O)[N-]S(=O)(=O)CC(F)F)C[NH2+]1	REAL250004986717	0	30	0.0	-62.36	262.04	-0.56	-62.92
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986718	0	32	0.0	-68.15	292.11	-1.75	-69.90
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)CC1	REAL250004986719	0	30	0.0	-50.32	286.56	-1.91	-52.23
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986720	0	32	0.0	-42.44	290.49	-1.82	-44.26
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986721	0	30	0.0	-58.12	283.32	-1.75	-59.87
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=N1)C1CCC[NH2+]1	REAL250004986722	0	30	0.0	-41.59	279.88	-1.05	-42.64
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986723	0	29	0.0	-66.30	278.44	-2.41	-68.71
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986724	0	25	-1.0	-47.87	253.19	-3.55	-51.42
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986724	1	26	0.0	-46.95	256.11	-3.16	-50.11
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986725	0	31	-1.0	-44.98	289.93	-1.78	-46.76
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986725	1	32	0.0	-46.26	291.06	-1.48	-47.74
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986726	0	32	0.0	-71.44	299.93	-1.61	-73.05
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986727	0	28	-1.0	-45.11	273.82	-2.72	-47.83
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986727	1	29	0.0	-44.40	275.72	-2.48	-46.88
NOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986728	0	23	-1.0	-49.32	245.72	-2.79	-52.11
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986729	0	26	0.0	-44.02	257.12	-1.87	-45.89
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)CC1	REAL250004986730	0	26	-1.0	-48.46	262.44	-2.61	-51.07
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986731	0	29	0.0	-55.82	278.68	-1.32	-57.14
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986732	0	29	0.0	-43.57	274.08	-2.34	-45.91
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=N1)C1CC[NH2+]C1	REAL250004986733	0	30	0.0	-57.83	279.69	-1.12	-58.95
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986734	0	32	0.0	-40.42	295.97	-0.50	-40.92
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986735	0	30	0.0	-40.46	288.79	-0.31	-40.77
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986736	0	25	-1.0	-47.89	253.19	-3.55	-51.44
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986736	1	26	0.0	-46.72	256.49	-3.21	-49.93
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986737	0	29	0.0	-42.96	273.99	-1.35	-44.31
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986738	0	31	-1.0	-48.31	287.96	-1.80	-50.11
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986738	1	32	0.0	-46.27	291.06	-1.48	-47.75
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=N1)[C@@H]1CCC[NH2+]1	REAL250004986739	0	30	0.0	-42.43	281.06	-1.10	-43.53
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986740	0	25	-1.0	-44.84	253.96	-3.61	-48.45
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986740	1	26	0.0	-46.72	256.50	-3.22	-49.94
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986741	0	31	-1.0	-48.15	287.96	-1.80	-49.95
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986741	1	32	0.0	-46.65	289.75	-1.80	-48.45
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986742	0	29	0.0	-42.36	278.81	-1.02	-43.38
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)C1	REAL250004986743	0	30	0.0	-65.36	284.08	-2.05	-67.41
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986744	0	31	-1.0	-45.18	295.32	-1.95	-47.13
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986744	1	32	0.0	-46.32	296.45	-1.65	-47.97
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986745	0	29	0.0	-42.82	274.00	-1.36	-44.18
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986746	0	29	0.0	-61.73	274.33	-2.51	-64.24
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986747	0	29	0.0	-43.54	274.08	-2.34	-45.88
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986748	0	29	0.0	-44.80	274.08	-2.34	-47.14
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)CCC1	REAL250004986749	0	29	-1.0	-49.23	277.26	-2.11	-51.34
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)CCC1	REAL250004986749	1	30	0.0	-48.61	280.67	-1.87	-50.48
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986750	0	30	0.0	-62.66	290.74	-2.72	-65.38
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986751	0	32	0.0	-65.16	296.40	-1.67	-66.83
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986752	0	32	0.0	-59.96	289.00	-2.02	-61.98
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986753	0	28	-1.0	-45.10	273.81	-2.71	-47.81
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986753	1	29	0.0	-45.08	274.94	-2.40	-47.48
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986754	0	29	-1.0	-44.41	286.79	-4.49	-48.90
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)C[NH2+]C1	REAL250004986755	0	30	0.0	-55.60	281.69	-1.46	-57.06
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986756	0	30	0.0	-61.36	289.31	-2.98	-64.34
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986757	0	28	0.0	-44.16	284.55	-0.52	-44.68
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986757	1	27	-1.0	-48.26	281.58	-1.90	-50.16
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986758	0	32	0.0	-41.06	295.69	-0.53	-41.59
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986759	0	32	0.0	-56.71	296.07	-0.64	-57.35
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986760	0	32	0.0	-44.17	290.27	-0.66	-44.83
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)C1	REAL250004986761	0	30	0.0	-64.39	282.67	-2.02	-66.41
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986762	0	32	0.0	-62.99	290.62	-1.89	-64.88
NC(C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1)C1CC1	REAL250004986763	0	29	-1.0	-49.21	283.37	-2.00	-51.21
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1)C1CC1	REAL250004986763	1	30	0.0	-47.94	282.49	-1.68	-49.62
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986764	0	32	0.0	-67.97	295.61	-1.89	-69.86
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986765	0	29	0.0	-42.78	274.00	-1.36	-44.14
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(Cl)C=N2)CC1	REAL250004986766	0	30	0.0	-47.83	284.73	-0.42	-48.25
O=C([N-]S(=O)(=O)C1=CC=C(Cl)C=N1)C1=CC[NH2+]C1	REAL250004986767	0	28	0.0	-64.86	274.16	-1.30	-66.16
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986768	0	29	-1.0	-44.81	287.13	-2.20	-47.01
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986768	1	30	0.0	-45.91	288.18	-1.88	-47.79
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986769	0	29	-1.0	-49.26	282.90	-5.86	-55.12
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986770	0	29	-1.0	-49.26	282.90	-5.86	-55.12
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986771	0	32	0.0	-53.68	300.36	-0.47	-54.15
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986772	0	29	0.0	-67.32	284.90	-2.37	-69.69
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986773	0	26	-1.0	-49.44	266.61	-2.09	-51.53
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986774	0	26	-1.0	-50.82	265.92	-2.07	-52.89
NOCCCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986775	0	29	-1.0	-49.16	288.17	-2.37	-51.53
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986776	0	29	-1.0	-45.99	286.26	-4.41	-50.40
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986777	0	29	-1.0	-51.25	282.08	-1.35	-52.60
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986778	0	32	0.0	-42.58	292.53	-1.54	-44.12
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986779	0	32	0.0	-43.84	292.54	-1.54	-45.38
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986780	0	25	-1.0	-41.80	259.66	-3.40	-45.20
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986781	0	31	-1.0	-45.17	295.30	-1.94	-47.11
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986781	1	32	0.0	-45.44	296.44	-1.64	-47.08
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=N1	REAL250004986782	0	27	0.0	-63.27	267.28	-2.44	-65.71
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])S1	REAL250004986783	0	31	0.0	-65.86	294.45	-5.16	-71.02
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986784	0	27	-1.0	-46.18	268.92	-6.24	-52.42
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986784	1	28	0.0	-47.50	272.52	-5.98	-53.48
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986785	0	30	-1.0	-43.50	289.82	-5.48	-48.98
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986785	1	31	0.0	-45.88	290.97	-5.17	-51.05
NOCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986786	0	25	-1.0	-47.81	261.74	-5.55	-53.36
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986787	0	28	0.0	-44.33	273.14	-4.63	-48.96
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)S1	REAL250004986788	0	28	-1.0	-45.07	278.85	-5.38	-50.45
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986789	0	31	0.0	-55.84	294.70	-4.08	-59.92
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986790	0	31	0.0	-44.10	290.11	-5.10	-49.20
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986791	0	27	-1.0	-46.18	268.92	-6.24	-52.42
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986791	1	28	0.0	-47.20	272.52	-5.98	-53.18
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986792	0	31	0.0	-43.07	290.00	-4.12	-47.19
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986793	0	27	-1.0	-46.32	269.21	-6.31	-52.63
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986793	1	28	0.0	-47.50	272.52	-5.98	-53.48
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986794	0	31	0.0	-42.85	294.82	-3.78	-46.63
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986795	0	31	0.0	-43.08	290.02	-4.13	-47.21
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986796	0	31	0.0	-61.65	290.35	-5.27	-66.92
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986797	0	31	0.0	-44.67	290.11	-5.10	-49.77
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986798	0	31	0.0	-44.08	290.11	-5.10	-49.18
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986799	0	30	-1.0	-43.47	289.83	-5.48	-48.95
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986799	1	31	0.0	-45.50	290.96	-5.17	-50.67
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986800	0	31	0.0	-43.07	290.02	-4.12	-47.19
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986801	0	28	-1.0	-47.85	282.64	-4.86	-52.71
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(C(N)=O)S1	REAL250004986802	0	28	-1.0	-47.75	282.64	-4.86	-52.61
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)S1	REAL250004986803	0	27	-1.0	-40.64	275.69	-6.17	-46.81
NC(=O)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])S1	REAL250004986804	0	29	0.0	-63.29	283.29	-5.20	-68.49
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986805	0	35	-1.0	-53.27	297.76	-1.63	-54.90
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986805	1	36	0.0	-50.79	300.69	-1.32	-52.11
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986806	0	35	-1.0	-50.08	299.62	-1.61	-51.69
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986806	1	36	0.0	-49.32	300.70	-1.32	-50.64
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986807	0	36	0.0	-48.84	300.11	-0.89	-49.73
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004986808	0	34	0.0	-45.45	286.67	-0.36	-45.81
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986809	0	36	0.0	-49.11	301.13	-0.93	-50.04
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004986810	0	38	0.0	-81.70	309.96	-0.44	-82.14
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004986811	0	37	0.0	-42.65	302.04	0.49	-42.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004986812	0	35	0.0	-78.11	296.70	-0.82	-78.93
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCCC1	REAL250004986813	0	37	0.0	-49.01	300.04	0.31	-48.70
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004986814	0	35	0.0	-51.47	290.03	-0.07	-51.54
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C(N)=N1	REAL250004986815	0	30	-1.0	-55.95	278.40	-1.60	-57.55
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004986816	0	32	0.0	-50.87	276.71	-0.89	-51.76
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004986817	0	35	0.0	-47.26	291.54	-0.30	-47.56
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004986818	0	38	0.0	-72.26	308.46	0.66	-71.60
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986819	0	33	-1.0	-49.37	294.19	-1.50	-50.87
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986819	1	34	0.0	-51.81	295.32	-1.21	-53.02
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986820	0	39	0.0	-48.87	321.60	-0.11	-48.98
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986821	0	39	0.0	-49.16	322.63	-0.15	-49.31
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004986822	0	37	0.0	-64.27	308.19	0.45	-63.82
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986823	0	34	0.0	-57.71	286.12	-0.64	-58.35
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004986824	0	35	0.0	-75.42	291.31	0.25	-75.17
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986825	0	33	0.0	-72.97	278.18	-1.87	-74.84
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986826	0	39	0.0	-71.83	308.55	-1.10	-72.93
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004986827	0	37	0.0	-62.86	302.01	-0.40	-63.26
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004986828	0	36	-1.0	-57.87	321.79	-0.80	-58.67
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004986828	1	37	0.0	-62.80	324.87	-0.47	-63.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004986829	0	31	0.0	-55.05	272.63	-2.02	-57.07
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986830	0	33	0.0	-65.97	276.53	-2.01	-67.98
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004986831	0	32	0.0	-82.49	280.31	-1.50	-83.99
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004986832	0	34	0.0	-51.75	288.18	-1.09	-52.84
CC(C)C(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C(C)[NH3+]	REAL250004986833	0	39	0.0	-65.44	305.06	-0.25	-65.69
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004986834	0	33	-1.0	-53.31	300.28	-1.58	-54.89
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004986834	1	34	0.0	-56.69	303.37	-1.25	-57.94
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004986835	0	37	0.0	-73.82	300.97	-0.86	-74.68
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004986836	0	38	0.0	-74.36	315.00	0.68	-73.68
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC[NH2+]1	REAL250004986837	0	37	0.0	-47.53	299.40	0.18	-47.35
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004986838	0	34	0.0	-65.96	291.41	-0.38	-66.34
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004986839	0	31	0.0	-80.80	285.25	-2.15	-82.95
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004986839	1	30	-1.0	-56.71	281.79	-2.56	-59.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004986840	0	30	-1.0	-51.55	272.42	-2.05	-53.60
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986841	0	34	0.0	-73.33	290.72	-2.48	-75.81
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004986842	0	34	0.0	-46.99	287.82	-1.26	-48.25
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004986843	0	35	0.0	-86.34	301.41	-0.79	-87.13
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004986844	0	37	-1.0	-51.88	309.71	-0.48	-52.36
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004986844	1	38	0.0	-54.08	311.66	-0.18	-54.26
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004986845	0	36	0.0	-86.01	313.89	0.81	-85.20
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986846	0	37	0.0	-61.40	302.85	0.16	-61.24
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004986847	0	34	0.0	-76.55	291.53	-1.37	-77.92
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004986848	0	34	0.0	-56.96	290.08	-0.61	-57.57
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004986849	0	35	0.0	-51.46	292.92	-3.32	-54.78
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986850	0	36	-1.0	-49.52	316.01	-2.93	-52.45
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004986851	0	34	0.0	-40.75	283.37	-1.41	-42.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004986852	0	37	0.0	-72.67	304.70	-0.88	-73.55
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004986853	0	37	0.0	-54.73	294.85	-0.86	-55.59
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004986854	0	37	0.0	-63.36	298.18	-1.06	-64.42
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004986855	0	37	0.0	-72.69	306.40	-0.84	-73.53
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC[NH2+]1	REAL250004986856	0	37	0.0	-66.69	305.08	0.17	-66.52
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004986857	0	31	0.0	-63.27	270.42	-1.92	-65.19
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004986858	0	36	0.0	-64.56	296.06	0.22	-64.34
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004986859	0	38	0.0	-44.38	318.62	1.06	-43.32
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004986860	0	38	0.0	-47.43	308.56	0.31	-47.12
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004986861	0	35	0.0	-60.60	291.84	-1.80	-62.40
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004986862	0	32	0.0	-47.83	274.66	-0.34	-48.17
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004986863	0	38	0.0	-76.78	319.95	0.78	-76.00
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004986864	0	32	0.0	-46.79	273.11	-2.12	-48.91
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986865	0	30	-1.0	-48.22	289.34	-1.74	-49.96
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)OC(C[NH3+])=C1	REAL250004986866	0	34	0.0	-84.79	303.87	-1.50	-86.29
CC1=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)OC(CN)=C1	REAL250004986866	1	33	-1.0	-57.06	300.41	-1.91	-58.97
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004986867	0	34	0.0	-50.85	297.09	-2.02	-52.87
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004986868	0	37	0.0	-58.39	319.14	0.92	-57.47
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004986869	0	38	0.0	-62.36	315.54	0.78	-61.58
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004986870	0	29	-1.0	-59.93	272.40	-6.06	-65.99
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004986870	1	30	0.0	-61.97	275.87	-5.66	-67.63
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004986871	0	31	0.0	-64.20	281.88	-1.81	-66.01
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004986872	0	38	0.0	-63.96	306.85	0.36	-63.60
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986873	0	38	0.0	-60.48	320.86	0.66	-59.82
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004986874	0	32	0.0	-45.62	270.28	-0.68	-46.30
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986875	0	37	0.0	-61.50	306.24	-0.01	-61.51
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004986876	0	35	0.0	-44.64	281.11	0.72	-43.92
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004986877	0	35	0.0	-64.42	285.18	-0.43	-64.85
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004986878	0	35	0.0	-49.52	290.95	0.26	-49.26
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004986879	0	31	0.0	-47.11	266.93	-1.12	-48.23
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004986880	0	34	0.0	-70.79	285.11	-0.57	-71.36
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004986881	0	30	-1.0	-58.37	277.32	-0.44	-58.81
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004986882	0	30	-1.0	-58.95	277.20	-0.42	-59.37
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004986883	0	34	0.0	-91.03	303.04	-0.27	-91.30
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004986884	0	34	0.0	-65.49	285.00	-0.58	-66.07
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986885	0	32	-1.0	-52.28	274.06	-1.93	-54.21
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986885	1	33	0.0	-49.27	277.10	-1.59	-50.86
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986886	0	35	-1.0	-52.66	296.56	-1.60	-54.26
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986886	1	36	0.0	-49.15	299.99	-1.28	-50.43
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004986887	0	33	0.0	-75.76	286.00	-1.73	-77.49
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004986888	0	30	-1.0	-54.86	273.18	-6.71	-61.57
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004986889	0	30	-1.0	-54.54	271.49	-0.04	-54.58
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986890	0	39	0.0	-47.01	317.31	0.72	-46.29
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004986891	0	33	-1.0	-52.26	296.93	-0.66	-52.92
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004986892	0	39	0.0	-79.64	328.99	-0.17	-79.81
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004986893	0	35	-1.0	-52.97	288.55	-1.44	-54.41
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004986894	0	33	-1.0	-51.43	281.83	-1.71	-53.14
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004986894	1	34	0.0	-50.44	285.73	-1.50	-51.94
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004986895	0	34	0.0	-82.29	303.05	-0.28	-82.57
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004986896	0	36	0.0	-77.48	307.50	-0.95	-78.43
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C=C1N	REAL250004986897	0	33	-1.0	-58.79	295.09	0.33	-58.46
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=CC=C1N	REAL250004986898	0	33	-1.0	-59.84	294.97	0.35	-59.49
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004986899	0	33	-1.0	-54.94	299.70	0.16	-54.78
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004986900	0	33	-1.0	-55.08	299.70	0.15	-54.93
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004986901	0	37	0.0	-68.29	302.80	0.17	-68.12
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004986902	0	32	0.0	-48.15	275.23	-0.46	-48.61
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004986903	0	33	-1.0	-51.00	284.68	-1.27	-52.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004986903	1	34	0.0	-47.75	287.82	-1.02	-48.77
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986904	0	35	-1.0	-50.42	297.00	-1.42	-51.84
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986904	1	36	0.0	-49.01	297.70	-1.21	-50.22
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004986905	0	31	0.0	-62.10	266.80	-1.29	-63.39
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004986906	0	38	0.0	-64.74	312.29	0.78	-63.96
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004986907	0	31	0.0	-70.72	280.42	-5.45	-76.17
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004986907	1	30	-1.0	-50.23	277.12	-5.86	-56.09
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004986908	0	36	0.0	-68.19	297.49	-2.63	-70.82
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004986909	0	34	0.0	-46.71	296.55	0.42	-46.29
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004986910	0	37	0.0	-67.49	299.19	-1.08	-68.57
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004986911	0	34	0.0	-56.91	296.42	0.13	-56.78
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004986912	0	33	-1.0	-50.17	297.50	0.58	-49.59
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986913	0	33	0.0	-44.67	282.04	-0.63	-45.30
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986914	0	36	0.0	-56.92	303.59	-0.06	-56.98
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004986915	0	31	0.0	-44.95	275.89	-0.47	-45.42
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004986916	0	34	0.0	-46.12	285.10	-0.31	-46.43
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986917	0	33	-1.0	-50.98	305.65	-1.65	-52.63
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986917	1	34	0.0	-54.76	306.79	-1.35	-56.11
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986918	0	32	-1.0	-52.71	275.07	-1.97	-54.68
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986918	1	33	0.0	-51.33	278.16	-1.64	-52.97
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004986919	0	31	0.0	-46.94	268.59	-1.29	-48.23
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004986920	0	33	-1.0	-54.24	296.95	-0.67	-54.91
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004986921	0	34	0.0	-45.81	284.09	-0.27	-46.08
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986922	0	33	-1.0	-50.13	305.65	-1.65	-51.78
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986922	1	34	0.0	-52.55	306.78	-1.35	-53.90
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986923	0	32	-1.0	-50.22	275.76	-2.27	-52.49
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986923	1	33	0.0	-49.89	276.85	-1.97	-51.86
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986924	0	35	-1.0	-49.39	294.07	-1.25	-50.64
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986924	1	36	0.0	-51.32	295.14	-0.96	-52.28
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004986925	0	32	0.0	-74.86	278.87	-0.53	-75.39
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004986926	0	34	0.0	-46.19	286.27	-0.30	-46.49
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004986927	0	32	0.0	-65.02	277.00	-1.76	-66.78
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004986927	1	31	-1.0	-54.52	272.98	-3.07	-57.59
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004986928	0	31	0.0	-69.42	270.17	-2.16	-71.58
CCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986929	0	32	-1.0	-49.52	281.38	-2.07	-51.59
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986929	1	33	0.0	-51.01	282.51	-1.77	-52.78
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004986930	0	28	-1.0	-50.11	264.60	-2.64	-52.75
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004986930	1	29	0.0	-45.63	266.95	-1.29	-46.92
COCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986931	0	33	-1.0	-50.70	293.55	-3.78	-54.48
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986931	1	34	0.0	-53.45	294.69	-3.47	-56.92
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986932	0	35	-1.0	-49.53	302.87	-1.29	-50.82
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986932	1	36	0.0	-51.05	304.01	-0.99	-52.04
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004986933	0	33	-1.0	-53.81	295.91	-0.62	-54.43
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004986934	0	37	0.0	-70.33	301.74	0.20	-70.13
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004986935	0	37	0.0	-57.61	298.84	-0.16	-57.77
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004986936	0	37	0.0	-49.95	298.82	0.07	-49.88
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004986937	0	34	0.0	-62.42	285.66	-0.88	-63.30
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC[NH2+]C1	REAL250004986938	0	37	0.0	-57.47	300.24	0.43	-57.04
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004986939	0	30	-1.0	-52.48	282.76	-0.34	-52.82
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004986940	0	37	0.0	-80.74	304.69	-0.87	-81.61
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004986941	0	37	0.0	-63.13	299.21	-1.08	-64.21
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986942	0	36	0.0	-45.25	292.34	-1.03	-46.28
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004986943	0	29	-1.0	-55.24	271.15	-1.31	-56.55
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004986944	0	30	-1.0	-51.11	265.82	-2.31	-53.42
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004986944	1	31	0.0	-52.21	267.77	-2.03	-54.24
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004986945	0	31	-1.0	-50.59	272.26	-4.03	-54.62
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250004986945	1	32	0.0	-45.19	275.23	-2.66	-47.85
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004986946	0	34	0.0	-47.41	284.52	-0.53	-47.94
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004986947	0	35	0.0	-47.21	294.14	-1.95	-49.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004986947	1	34	-1.0	-51.16	290.07	-3.20	-54.36
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004986948	0	31	-1.0	-50.58	272.26	-4.03	-54.61
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250004986948	1	32	0.0	-44.11	276.07	-2.71	-46.82
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004986949	0	26	-1.0	-55.83	263.63	-2.29	-58.12
CN1C=CN=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004986950	0	31	0.0	-66.29	276.80	-2.84	-69.13
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004986951	0	36	0.0	-67.85	298.86	-1.35	-69.20
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986952	0	33	0.0	-68.26	282.47	-1.79	-70.05
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC[NH2+]1	REAL250004986953	0	38	0.0	-50.33	314.48	1.24	-49.09
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004986954	0	37	0.0	-45.06	297.12	0.11	-44.95
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004986955	0	33	0.0	-45.66	275.36	-1.84	-47.50
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004986956	0	31	-1.0	-59.95	284.92	-1.84	-61.79
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004986957	0	31	0.0	-82.68	284.95	-2.14	-84.82
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004986957	1	30	-1.0	-58.19	281.48	-2.55	-60.74
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004986958	0	35	0.0	-47.71	290.62	-0.35	-48.06
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004986959	0	31	0.0	-63.38	273.04	-1.30	-64.68
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004986960	0	36	0.0	-63.27	297.91	-3.00	-66.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004986961	0	34	0.0	-47.88	286.95	-0.75	-48.63
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004986962	0	30	-1.0	-48.95	277.35	0.02	-48.93
COCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986963	0	30	-1.0	-48.79	272.85	-4.61	-53.40
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004986964	0	35	0.0	-64.22	297.05	-0.20	-64.42
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004986965	0	29	-1.0	-51.20	270.21	-2.61	-53.81
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004986966	0	36	0.0	-73.52	289.45	-1.31	-74.83
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004986967	0	35	0.0	-59.32	299.08	-0.01	-59.33
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004986968	0	31	0.0	-58.60	270.01	-1.71	-60.31
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986969	0	31	0.0	-67.22	276.46	-3.15	-70.37
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986970	0	29	0.0	-48.37	270.62	-0.64	-49.01
C#CCNCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986970	1	28	-1.0	-52.09	267.64	-2.02	-54.11
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004986971	0	38	0.0	-49.00	313.29	1.84	-47.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004986972	0	32	0.0	-73.54	293.38	-3.07	-76.61
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004986972	1	31	-1.0	-49.80	289.92	-3.47	-53.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004986973	0	30	-1.0	-51.38	277.50	-1.49	-52.87
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004986974	0	30	-1.0	-62.48	279.66	-1.97	-64.45
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986975	0	33	-1.0	-57.00	292.30	0.28	-56.72
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004986976	0	38	0.0	-57.67	317.83	-1.54	-59.21
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986977	0	38	-1.0	-49.82	316.89	-0.90	-50.72
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986977	1	39	0.0	-53.02	316.74	-0.38	-53.40
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986978	0	36	0.0	-46.05	304.15	0.30	-45.75
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CCC1	REAL250004986979	0	34	0.0	-51.57	283.72	-0.35	-51.92
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986980	0	33	0.0	-45.26	281.74	-0.65	-45.91
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986981	0	36	0.0	-44.96	303.24	0.12	-44.84
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986982	0	34	0.0	-43.20	291.74	0.08	-43.12
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004986983	0	35	0.0	-74.31	296.03	-1.18	-75.49
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986984	0	37	0.0	-49.82	295.25	0.24	-49.58
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004986985	0	33	0.0	-90.68	302.59	-3.90	-94.58
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004986986	0	34	0.0	-68.77	287.73	-0.62	-69.39
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004986987	0	32	0.0	-65.60	276.15	-1.71	-67.31
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004986987	1	31	-1.0	-55.40	274.01	-3.11	-58.51
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004986988	0	29	-1.0	-60.22	272.20	-1.42	-61.64
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004986989	0	34	0.0	-48.60	285.81	-1.40	-50.00
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004986990	0	35	0.0	-49.85	290.16	-2.06	-51.91
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004986990	1	34	-1.0	-51.41	288.11	-3.47	-54.88
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004986991	0	33	-1.0	-49.96	293.03	-1.38	-51.34
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004986991	1	34	0.0	-50.96	292.45	-0.98	-51.94
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004986992	0	37	0.0	-71.48	308.41	0.27	-71.21
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004986993	0	28	-1.0	-58.76	267.94	-3.31	-62.07
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986994	0	36	-1.0	-49.28	315.69	-0.72	-50.00
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986994	1	37	0.0	-50.70	316.82	-0.42	-51.12
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004986995	0	32	0.0	-68.11	276.15	-1.71	-69.82
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004986995	1	31	-1.0	-55.26	274.00	-3.11	-58.37
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004986996	0	39	0.0	-45.12	308.66	-0.65	-45.77
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004986997	0	37	0.0	-52.83	299.90	-0.13	-52.96
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004986998	0	33	-1.0	-53.27	286.29	-1.63	-54.90
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004986998	1	34	0.0	-50.28	289.92	-1.24	-51.52
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004986999	0	33	0.0	-60.92	282.12	-0.76	-61.68
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004987000	0	33	-1.0	-52.85	295.27	0.29	-52.56
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987001	0	33	0.0	-47.28	278.93	-0.75	-48.03
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004987002	0	31	0.0	-70.97	269.77	-2.18	-73.15
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004987003	0	37	0.0	-50.08	297.86	0.22	-49.86
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004987004	0	33	0.0	-67.40	276.68	-2.02	-69.42
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004987005	0	29	-1.0	-61.70	272.06	-2.27	-63.97
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004987006	0	34	0.0	-49.10	293.47	-0.12	-49.22
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004987007	0	37	0.0	-71.83	296.19	-0.12	-71.95
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004987008	0	37	0.0	-49.42	297.85	0.07	-49.35
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004987009	0	37	0.0	-59.97	296.13	-0.03	-60.00
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004987010	0	33	0.0	-73.71	298.38	-2.12	-75.83
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004987010	1	32	-1.0	-52.84	294.92	-2.52	-55.36
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987011	0	36	0.0	-70.61	307.74	0.14	-70.47
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004987012	0	32	-1.0	-59.85	292.16	-1.42	-61.27
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=C1	REAL250004987013	0	33	-1.0	-58.37	297.22	0.48	-57.89
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987014	0	38	-1.0	-52.65	318.49	-0.80	-53.45
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987014	1	39	0.0	-51.26	321.58	-0.47	-51.73
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004987015	0	37	0.0	-64.21	301.81	-1.04	-65.25
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004987016	0	38	0.0	-44.55	301.78	0.60	-43.95
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004987017	0	39	0.0	-47.43	309.68	-0.70	-48.13
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004987018	0	28	-1.0	-47.07	263.30	-2.69	-49.76
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004987018	1	29	0.0	-44.77	265.05	-1.28	-46.05
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987019	0	34	0.0	-47.62	287.73	-0.62	-48.24
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004987020	0	30	-1.0	-52.96	276.51	-6.77	-59.73
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004987021	0	36	-1.0	-52.13	302.61	-1.07	-53.20
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004987021	1	37	0.0	-52.92	305.77	-0.83	-53.75
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004987022	0	34	-1.0	-51.80	294.05	-3.49	-55.29
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004987022	1	35	0.0	-58.81	290.05	-2.96	-61.77
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987023	0	39	0.0	-46.47	313.27	-0.51	-46.98
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987024	0	32	-1.0	-49.41	294.47	-2.83	-52.24
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004987025	0	32	0.0	-48.09	273.26	-3.94	-52.03
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004987026	0	32	-1.0	-53.83	272.17	-2.57	-56.40
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004987026	1	33	0.0	-52.76	276.65	-2.07	-54.83
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987027	0	34	0.0	-47.66	294.08	-3.37	-51.03
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004987028	0	35	0.0	-47.66	282.10	0.45	-47.21
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004987029	0	30	-1.0	-53.78	266.24	-1.96	-55.74
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004987029	1	31	0.0	-52.20	269.41	-1.86	-54.06
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987030	0	36	-1.0	-55.01	296.99	-1.16	-56.17
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987030	1	37	0.0	-56.05	299.06	-0.83	-56.88
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987031	0	37	0.0	-65.31	301.49	-0.39	-65.70
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004987032	0	33	0.0	-47.64	293.68	-3.64	-51.28
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004987032	1	32	-1.0	-45.76	290.22	-4.04	-49.80
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004987033	0	33	0.0	-80.50	297.03	-2.05	-82.55
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004987034	0	34	-1.0	-55.89	297.85	-3.33	-59.22
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004987035	0	35	0.0	-79.64	296.79	-2.05	-81.69
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987036	0	33	0.0	-72.33	281.66	-2.01	-74.34
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004987037	0	38	0.0	-64.77	309.82	0.26	-64.51
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004987038	0	37	0.0	-62.68	308.42	0.53	-62.15
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)CC1	REAL250004987039	0	31	0.0	-51.30	270.67	-0.55	-51.85
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987040	0	35	-1.0	-52.83	301.95	-1.36	-54.19
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987040	1	36	0.0	-51.33	305.04	-1.03	-52.36
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004987041	0	29	-1.0	-53.91	272.56	-1.34	-55.25
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004987042	0	34	-1.0	-56.00	292.48	-5.05	-61.05
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004987042	1	35	0.0	-54.05	295.10	-4.85	-58.90
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004987043	0	33	-1.0	-53.66	286.99	-1.80	-55.46
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004987044	0	33	0.0	-47.39	282.27	-2.63	-50.02
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004987044	1	32	-1.0	-52.35	279.03	-3.82	-56.17
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004987045	0	34	0.0	-73.92	286.47	-1.50	-75.42
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004987046	0	29	0.0	-69.19	260.23	-1.41	-70.60
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004987047	0	32	-1.0	-49.15	295.64	-1.04	-50.19
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004987048	0	32	0.0	-67.85	276.44	-0.52	-68.37
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987049	0	30	-1.0	-52.47	271.17	-2.33	-54.80
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987049	1	31	0.0	-49.37	274.25	-1.99	-51.36
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987050	0	30	-1.0	-55.61	265.18	-5.85	-61.46
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004987051	0	38	0.0	-83.11	304.13	-0.34	-83.45
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987052	0	30	-1.0	-55.61	265.18	-5.85	-61.46
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004987053	0	34	0.0	-63.28	285.14	-0.61	-63.89
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004987054	0	35	0.0	-71.91	302.40	-0.82	-72.73
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004987055	0	38	0.0	-65.69	314.90	0.75	-64.94
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004987056	0	38	0.0	-48.76	301.65	0.35	-48.41
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004987057	0	31	0.0	-59.27	282.38	-2.25	-61.52
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004987057	1	30	-1.0	-54.05	278.92	-2.65	-56.70
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004987058	0	38	0.0	-45.78	307.98	0.67	-45.11
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004987059	0	37	0.0	-49.08	298.62	0.02	-49.06
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004987060	0	38	0.0	-45.52	318.42	0.99	-44.53
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987061	0	31	-1.0	-49.96	282.77	-0.24	-50.20
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004987062	0	34	-1.0	-51.22	297.35	-3.37	-54.59
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987063	0	37	0.0	-49.83	295.26	0.24	-49.59
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C1	REAL250004987064	0	37	0.0	-65.65	305.83	0.01	-65.64
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004987065	0	31	0.0	-78.54	287.53	-1.94	-80.48
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004987066	0	34	0.0	-47.89	286.94	-0.75	-48.64
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004987067	0	34	0.0	-47.86	290.09	-0.92	-48.78
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004987068	0	34	0.0	-45.71	292.14	-0.13	-45.84
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C[NH2+]1	REAL250004987069	0	37	0.0	-48.44	301.17	0.18	-48.26
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004987070	0	31	0.0	-57.02	280.76	-2.31	-59.33
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)[NH2+]C1	REAL250004987071	0	37	0.0	-50.03	298.88	0.02	-50.01
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987072	0	33	0.0	-56.27	297.21	-2.32	-58.59
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987072	1	32	-1.0	-51.37	293.93	-2.65	-54.02
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987073	0	35	-1.0	-50.83	289.75	-1.61	-52.44
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987073	1	36	0.0	-51.35	290.41	-1.37	-52.72
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004987074	0	38	0.0	-45.64	314.10	0.59	-45.05
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004987075	0	34	0.0	-59.09	289.91	-0.53	-59.62
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2C)[NH2+]C1	REAL250004987076	0	37	0.0	-51.62	298.89	0.02	-51.60
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004987077	0	34	0.0	-71.86	297.76	-3.13	-74.99
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004987078	0	35	0.0	-47.50	293.98	0.31	-47.19
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004987079	0	38	0.0	-50.77	304.51	0.35	-50.42
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004987080	0	30	-1.0	-58.69	280.46	-2.42	-61.11
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004987081	0	35	0.0	-71.90	303.61	-0.93	-72.83
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004987082	0	34	0.0	-70.31	293.44	-1.31	-71.62
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004987083	0	37	0.0	-77.70	313.39	-0.59	-78.29
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004987084	0	34	0.0	-76.13	291.17	-1.44	-77.57
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004987085	0	34	0.0	-61.86	285.81	-1.58	-63.44
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987086	0	32	-1.0	-51.52	294.47	-2.76	-54.28
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004987087	0	38	0.0	-64.67	318.20	0.11	-64.56
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2C)[NH2+]1	REAL250004987088	0	37	0.0	-43.44	306.09	0.39	-43.05
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004987089	0	38	0.0	-40.42	302.67	0.04	-40.38
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004987090	0	38	0.0	-73.34	307.56	0.75	-72.59
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004987091	0	38	0.0	-38.56	307.19	0.93	-37.63
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987092	0	36	0.0	-68.64	300.92	-0.98	-69.62
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004987093	0	34	0.0	-67.67	292.44	-1.12	-68.79
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987094	0	33	0.0	-57.97	286.42	-0.59	-58.56
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004987095	0	37	-1.0	-52.39	304.60	-0.57	-52.96
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004987095	1	38	0.0	-53.61	308.76	-0.37	-53.98
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004987096	0	37	0.0	-72.67	304.70	-0.88	-73.55
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987097	0	33	-1.0	-51.96	290.35	-3.64	-55.60
CC(C(=O)[N-]S(=O)(=O)C1=NC=CN1C)C1CC[NH2+]C1	REAL250004987098	0	37	0.0	-70.41	305.56	-0.09	-70.50
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004987099	0	37	0.0	-46.44	307.37	-0.13	-46.57
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004987100	0	37	0.0	-46.57	306.49	-0.00	-46.57
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004987101	0	35	0.0	-48.88	294.25	-2.75	-51.63
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004987102	0	31	-1.0	-51.29	274.56	-1.83	-53.12
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004987102	1	32	0.0	-53.47	276.84	-1.51	-54.98
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004987103	0	30	0.0	-72.20	270.97	-2.48	-74.68
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987104	0	39	0.0	-59.95	314.06	-0.14	-60.09
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004987105	0	36	-1.0	-53.90	300.37	-0.85	-54.75
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004987105	1	37	0.0	-55.22	299.68	-0.48	-55.70
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)=N1	REAL250004987106	0	30	-1.0	-62.46	278.49	-2.59	-65.05
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004987107	0	38	0.0	-50.82	309.15	0.49	-50.33
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004987108	0	37	0.0	-68.50	304.64	-1.00	-69.50
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987109	0	36	-1.0	-53.79	313.45	-2.84	-56.63
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987109	1	37	0.0	-53.55	316.54	-2.51	-56.06
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004987110	0	37	0.0	-47.87	307.40	-0.11	-47.98
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004987111	0	35	0.0	-72.73	298.32	-3.18	-75.91
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987112	0	34	0.0	-57.52	299.22	-0.03	-57.55
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004987113	0	37	0.0	-70.91	301.74	0.20	-70.71
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004987114	0	38	-1.0	-54.26	308.38	-0.81	-55.07
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004987114	1	39	0.0	-48.73	310.17	-0.55	-49.28
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004987115	0	37	0.0	-73.02	305.73	-0.92	-73.94
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004987116	0	33	-1.0	-51.52	298.52	-3.17	-54.69
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987117	0	36	-1.0	-51.11	312.06	-0.16	-51.27
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004987118	0	33	0.0	-87.57	297.94	-2.14	-89.71
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004987119	0	29	-1.0	-57.28	277.00	-3.36	-60.64
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004987119	1	30	0.0	-88.45	280.47	-2.95	-91.40
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004987120	0	34	0.0	-67.48	286.58	-1.59	-69.07
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004987121	0	38	0.0	-56.62	308.15	0.98	-55.64
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004987122	0	38	0.0	-51.14	296.61	-0.18	-51.32
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004987123	0	38	0.0	-49.28	310.76	0.72	-48.56
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987124	0	33	-1.0	-49.76	295.74	-1.53	-51.29
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004987125	0	32	0.0	-70.78	281.66	-1.41	-72.19
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004987126	0	34	-1.0	-51.87	299.09	-1.83	-53.70
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004987126	1	35	0.0	-62.04	300.91	-0.67	-62.71
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250004987127	0	30	-1.0	-53.61	274.23	-2.48	-56.09
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987128	0	39	0.0	-50.68	318.11	-0.58	-51.26
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004987129	0	35	0.0	-55.41	291.46	-1.21	-56.62
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=NC=CN2C)O1	REAL250004987129	1	34	-1.0	-50.18	287.35	-2.50	-52.68
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004987130	0	31	0.0	-72.53	283.69	-4.03	-76.56
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004987130	1	31	0.0	-89.47	283.59	-4.02	-93.49
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004987130	1	30	-1.0	-50.79	280.23	-4.43	-55.22
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004987131	0	37	0.0	-44.60	302.04	0.49	-44.11
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004987132	0	38	0.0	-71.73	307.68	0.33	-71.40
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987133	0	30	-1.0	-49.19	273.88	-4.65	-53.84
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987134	0	36	0.0	-48.86	296.29	-1.19	-50.05
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987135	0	36	0.0	-48.61	295.26	-1.14	-49.75
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004987136	0	37	0.0	-44.62	302.03	0.49	-44.13
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004987137	0	35	0.0	-49.17	298.56	-0.44	-49.61
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987138	0	39	0.0	-48.97	317.26	-0.38	-49.35
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004987139	0	37	0.0	-70.32	301.74	0.20	-70.12
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004987140	0	30	-1.0	-55.33	268.15	-1.47	-56.80
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004987141	0	35	0.0	-71.12	295.62	-0.04	-71.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004987142	0	38	0.0	-63.09	315.99	0.29	-62.80
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004987143	0	38	0.0	-66.46	312.58	1.35	-65.11
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004987144	0	35	0.0	-52.21	286.08	-3.15	-55.36
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987145	0	33	0.0	-48.63	278.60	-1.65	-50.28
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987146	0	33	0.0	-48.89	279.64	-1.70	-50.59
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004987147	0	34	0.0	-60.95	285.50	-1.52	-62.47
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004987148	0	37	-1.0	-51.34	309.95	-0.45	-51.79
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004987148	1	38	0.0	-53.80	311.92	0.16	-53.64
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004987149	0	33	0.0	-78.47	287.74	-3.71	-82.18
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987150	0	33	-1.0	-49.07	305.85	-1.54	-50.61
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004987151	0	30	-1.0	-61.41	279.89	-0.28	-61.69
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004987152	0	38	0.0	-75.05	314.12	0.56	-74.49
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004987153	0	26	-1.0	-46.42	246.58	-3.57	-49.99
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004987154	0	34	0.0	-72.33	303.71	-2.30	-74.63
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004987154	1	33	-1.0	-52.17	299.05	-2.61	-54.78
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987155	0	33	-1.0	-48.89	294.71	-3.63	-52.52
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004987156	0	33	-1.0	-56.51	299.55	-2.33	-58.84
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004987156	1	33	-1.0	-52.92	296.76	-2.41	-55.33
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987157	0	32	-1.0	-53.01	280.27	-2.14	-55.15
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987157	1	33	0.0	-51.35	283.54	-1.81	-53.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004987158	0	37	0.0	-60.80	300.12	-0.16	-60.96
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987159	0	33	0.0	-74.00	286.15	-1.96	-75.96
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004987160	0	33	0.0	-91.41	301.98	-2.19	-93.60
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004987161	0	34	0.0	-47.54	286.34	-1.01	-48.55
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004987162	0	35	0.0	-65.39	293.05	-1.23	-66.62
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004987163	0	35	0.0	-76.40	292.38	-0.16	-76.56
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004987164	0	35	0.0	-72.60	298.34	-3.21	-75.81
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004987165	0	38	0.0	-66.10	305.76	-0.24	-66.34
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004987166	0	35	0.0	-73.06	290.23	0.18	-72.88
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004987167	0	38	0.0	-64.92	309.08	0.32	-64.60
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004987168	0	34	0.0	-70.63	289.40	-1.63	-72.26
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004987169	0	35	0.0	-75.60	301.48	-0.72	-76.32
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004987170	0	31	-1.0	-58.07	285.50	-2.48	-60.55
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004987170	1	32	0.0	-74.74	287.98	-0.93	-75.67
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004987171	0	38	0.0	-45.79	294.86	0.39	-45.40
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004987172	0	37	0.0	-59.05	301.91	-0.24	-59.29
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004987173	0	37	0.0	-72.48	310.16	-0.98	-73.46
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004987174	0	35	0.0	-51.05	292.30	-0.21	-51.26
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004987175	0	38	0.0	-45.43	293.83	0.99	-44.44
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004987176	0	35	0.0	-61.48	296.52	-0.12	-61.60
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004987177	0	34	0.0	-82.10	294.06	-1.40	-83.50
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004987178	0	34	0.0	-72.24	295.82	-1.31	-73.55
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004987179	0	32	0.0	-78.92	281.21	-1.43	-80.35
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004987180	0	38	0.0	-57.18	307.06	-0.48	-57.66
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004987181	0	32	0.0	-63.66	275.60	-0.68	-64.34
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004987182	0	30	-1.0	-46.40	277.43	-2.05	-48.45
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987183	0	34	-1.0	-51.16	290.39	-3.05	-54.21
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=NC=CN1C	REAL250004987183	1	35	0.0	-45.85	293.54	-1.76	-47.61
CN1C=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004987184	0	35	0.0	-45.91	289.11	-0.08	-45.99
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004987185	0	37	-1.0	-50.98	314.13	-0.18	-51.16
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004987185	1	38	0.0	-52.52	309.05	0.31	-52.21
CN1C=CN=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004987186	0	34	0.0	-85.48	307.39	-2.39	-87.87
CC1CC(C(=O)[N-]S(=O)(=O)C2=NC=CN2C)C[NH2+]1	REAL250004987187	0	34	0.0	-60.21	286.55	-0.62	-60.83
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004987188	0	42	0.0	-54.09	334.01	1.04	-53.05
C=CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004987189	0	41	0.0	-41.09	324.34	-0.53	-41.62
C=CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004987190	0	43	0.0	-41.52	335.97	1.76	-39.76
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004987191	0	38	0.0	-72.92	305.16	0.84	-72.08
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004987192	0	37	0.0	-37.35	301.12	1.52	-35.83
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004987193	0	35	0.0	-71.86	295.50	0.25	-71.61
C=CCCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC1CC2	REAL250004987194	0	40	-1.0	-51.73	313.51	0.77	-50.96
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004987194	1	41	0.0	-50.57	316.18	1.11	-49.46
C=CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004987195	0	37	0.0	-47.98	298.09	1.37	-46.61
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1F	REAL250004987196	0	33	-1.0	-48.29	299.22	0.63	-47.66
C=CCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004987197	0	35	0.0	-47.88	289.28	1.03	-46.85
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004987198	0	30	-1.0	-52.05	276.63	-0.48	-52.53
C=CCCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004987199	0	41	0.0	-46.21	327.49	0.72	-45.49
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004987200	0	35	0.0	-46.72	289.75	0.83	-45.89
C=CCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004987201	0	38	0.0	-65.45	306.69	1.77	-63.68
C=CCCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004987202	0	41	0.0	-76.15	333.06	1.50	-74.65
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CS1	REAL250004987203	0	32	-1.0	-45.76	304.16	-1.69	-47.45
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCCC	REAL250004987204	0	39	0.0	-41.41	320.68	0.92	-40.49
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004987205	0	39	0.0	-47.11	333.14	0.18	-46.93
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004987206	0	31	0.0	-81.56	292.70	-0.08	-81.64
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCCC	REAL250004987207	0	39	0.0	-41.33	320.68	0.92	-40.41
C=CCCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004987208	0	38	0.0	-62.76	318.47	1.36	-61.40
C=CCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004987209	0	37	0.0	-59.17	307.50	1.53	-57.64
C=CCCS(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004987210	0	43	0.0	-68.74	335.76	2.33	-66.41
C=CCCS(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004987211	0	43	0.0	-70.97	335.93	2.36	-68.61
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004987212	0	33	0.0	-80.77	306.96	-1.61	-82.38
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)N)=N1	REAL250004987212	1	32	-1.0	-54.90	303.48	-1.95	-56.85
C=CCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004987213	0	35	0.0	-39.69	300.79	1.27	-38.42
C=CCCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004987214	0	41	0.0	-62.30	318.64	2.03	-60.27
C=CCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004987215	0	35	0.0	-72.56	289.38	1.38	-71.18
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1CCCCCC1	REAL250004987216	0	42	-1.0	-46.03	328.02	1.09	-44.94
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004987216	1	43	0.0	-44.37	328.48	1.85	-42.52
C=CCCS(=O)(=O)[N-]C(=O)CC1CNC2=CC=CC=C21	REAL250004987217	0	37	-1.0	-46.73	319.95	2.41	-44.32
C=CCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004987218	0	39	0.0	-49.82	307.43	-0.08	-49.90
C=CCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004987219	0	40	0.0	-42.85	306.21	0.48	-42.37
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004987220	0	37	0.0	-82.35	317.30	0.96	-81.39
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNCC2=N1	REAL250004987220	1	36	-1.0	-54.67	314.14	-0.43	-55.10
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004987221	0	37	0.0	-59.28	301.37	0.67	-58.61
C=CCCS(=O)(=O)[N-]C(=O)C[C@H](N)C(=O)OCC=C	REAL250004987222	0	36	-1.0	-46.13	327.28	-0.15	-46.28
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(=O)OCC=C	REAL250004987222	1	37	0.0	-37.86	328.00	0.19	-37.67
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004987223	0	36	-1.0	-47.38	315.74	2.16	-45.22
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004987224	0	38	0.0	-90.74	324.48	1.99	-88.75
C=CCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004987225	0	41	0.0	-55.56	327.52	0.48	-55.08
C=CCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004987226	0	38	0.0	-51.68	315.60	-0.19	-51.87
C=CCCS(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004987227	0	36	-1.0	-48.88	322.82	0.30	-48.58
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004987227	1	37	0.0	-55.79	323.95	0.60	-55.19
C=CCCS(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004987228	0	34	-1.0	-44.84	297.41	-2.60	-47.44
C=CCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004987229	0	39	0.0	-42.62	307.04	0.66	-41.96
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004987230	0	42	0.0	-40.82	317.56	0.82	-40.00
C=CCCS(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004987231	0	33	-1.0	-46.19	301.31	-0.49	-46.68
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004987231	1	34	0.0	-50.56	302.42	-0.18	-50.74
C=CCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004987232	0	37	0.0	-67.13	300.07	0.15	-66.98
C=CCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004987233	0	38	0.0	-70.30	310.19	1.85	-68.45
C=CCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004987234	0	37	0.0	-45.38	298.76	1.84	-43.54
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC[NH2+]C	REAL250004987235	0	40	0.0	-46.89	335.69	3.35	-43.54
C=CCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004987236	0	31	0.0	-76.92	284.33	-1.06	-77.98
C=CCCS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004987236	1	30	-1.0	-53.18	280.87	-1.47	-54.65
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004987237	0	38	0.0	-66.22	324.44	-0.32	-66.54
C=CCCS(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004987237	1	38	0.0	-85.63	325.62	-0.12	-85.75
C=CCCS(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004987238	0	30	-1.0	-47.72	271.50	-0.99	-48.71
C=CCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004987239	0	37	0.0	-75.05	329.78	0.71	-74.34
C=CCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004987240	0	34	0.0	-68.61	289.76	-1.52	-70.13
C=CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004987241	0	35	0.0	-82.99	300.49	0.30	-82.69
C=CCCS(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004987242	0	37	-1.0	-49.87	307.60	0.57	-49.30
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004987242	1	38	0.0	-52.33	310.85	0.84	-51.49
C=CCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004987243	0	36	0.0	-80.82	311.94	1.96	-78.86
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004987244	0	42	0.0	-48.05	326.88	0.71	-47.34
C=CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004987245	0	37	0.0	-55.96	304.38	1.21	-54.75
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004987246	0	41	0.0	-72.14	335.05	2.69	-69.45
C=CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004987247	0	34	0.0	-62.62	288.29	0.55	-62.07
C=CCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004987248	0	35	0.0	-50.89	292.01	-2.25	-53.14
C=CCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004987249	0	36	-1.0	-46.12	313.54	-1.76	-47.88
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004987250	0	37	0.0	-67.35	303.79	0.19	-67.16
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004987251	0	37	0.0	-45.53	292.89	0.17	-45.36
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004987252	0	37	0.0	-56.62	297.24	-0.03	-56.65
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004987253	0	40	0.0	-44.19	310.46	0.52	-43.67
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004987254	0	37	0.0	-68.44	304.63	0.26	-68.18
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004987255	0	37	0.0	-62.79	304.16	1.25	-61.54
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004987256	0	33	-1.0	-50.38	293.56	1.15	-49.23
C=CCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004987257	0	36	0.0	-58.61	294.65	1.30	-57.31
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004987258	0	38	0.0	-36.95	316.25	2.12	-34.83
C=CCCS(=O)(=O)[N-]C(=O)CNC1=CC=CC(OC)=C1	REAL250004987259	0	37	-1.0	-47.29	325.03	0.99	-46.30
C=CCCS(=O)(=O)[N-]C(=O)C(C)N1CCNCC1=O	REAL250004987260	0	37	-1.0	-58.53	311.56	-0.81	-59.34
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)N1C=C(N)C=N1	REAL250004987261	0	36	-1.0	-48.52	316.01	-0.36	-48.88
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)N1C=CC(N)=N1	REAL250004987262	0	36	-1.0	-47.76	315.78	0.63	-47.13
C=CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004987263	0	39	0.0	-46.50	306.62	-0.04	-46.54
C=CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004987264	0	38	0.0	-41.92	307.64	1.38	-40.54
C=CCCS(=O)(=O)[N-]C(=O)C1CNCCS1(=O)=O	REAL250004987265	0	33	-1.0	-61.29	298.23	-3.91	-65.20
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004987266	0	38	0.0	-47.34	316.35	-0.39	-47.73
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004987267	0	35	0.0	-63.11	290.83	-0.84	-63.95
C=CCCS(=O)(=O)[N-]C(=O)C1CC2=C(C)C=CC=C2N1	REAL250004987268	0	37	-1.0	-49.70	321.55	2.60	-47.10
C=CCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004987269	0	38	0.0	-71.20	317.99	1.90	-69.30
C=CCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004987270	0	36	0.0	-55.97	298.46	-0.95	-56.92
C=CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004987271	0	38	0.0	-56.48	301.72	-0.72	-57.20
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC(=C)Cl	REAL250004987272	0	30	-1.0	-42.95	288.96	-0.70	-43.65
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004987273	0	34	0.0	-79.91	301.91	-0.41	-80.32
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(CN)O1	REAL250004987273	1	33	-1.0	-53.51	298.44	-0.82	-54.33
C=CCCS(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004987274	0	39	0.0	-48.54	321.79	-1.62	-50.16
C=CCCS(=O)(=O)[N-]C(=O)C1(COC)CNCCO1	REAL250004987274	1	38	-1.0	-48.53	318.72	-2.98	-51.51
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004987275	0	34	0.0	-45.72	296.16	-0.98	-46.70
C=CCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004987276	0	37	0.0	-52.55	317.18	2.03	-50.52
C=CCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004987277	0	38	0.0	-58.35	315.17	1.80	-56.55
C=CCCS(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004987278	0	41	0.0	-40.06	310.64	0.09	-39.97
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004987279	0	29	-1.0	-50.46	271.46	-5.02	-55.48
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004987279	1	30	0.0	-55.53	274.93	-4.62	-60.15
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004987280	0	31	0.0	-57.97	279.95	-0.75	-58.72
C=CCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004987281	0	38	0.0	-56.89	304.90	1.48	-55.41
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C=CC	REAL250004987282	0	38	0.0	-60.12	320.61	1.79	-58.33
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004987283	0	40	0.0	-67.71	310.84	0.70	-67.01
C=CCCS(=O)(=O)[N-]C(=O)CCC1=C(N)C=NN1C	REAL250004987284	0	36	-1.0	-46.71	319.63	-0.33	-47.04
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004987285	0	37	0.0	-52.99	304.65	1.09	-51.90
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004987286	0	37	0.0	-88.72	326.37	-0.53	-89.25
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004987287	0	39	0.0	-87.71	329.87	1.58	-86.13
C=CCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004987288	0	35	0.0	-35.06	280.27	1.78	-33.28
C=CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004987289	0	38	0.0	-82.57	323.80	-0.65	-83.22
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004987290	0	35	0.0	-58.73	283.62	0.63	-58.10
C=CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004987291	0	35	0.0	-47.18	290.03	1.33	-45.85
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004987292	0	33	0.0	-85.44	308.85	-1.52	-86.96
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004987293	0	30	-1.0	-53.88	275.36	0.68	-53.20
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004987294	0	30	-1.0	-54.43	275.24	0.69	-53.74
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004987295	0	34	0.0	-86.19	301.08	0.85	-85.34
C=CCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004987296	0	36	-1.0	-45.25	318.73	1.24	-44.01
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004987297	0	30	-1.0	-49.58	270.64	0.97	-48.61
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004987298	0	37	-1.0	-49.18	318.96	1.57	-47.61
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004987298	1	38	0.0	-39.30	321.25	2.92	-36.38
C=CCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004987299	0	39	0.0	-43.28	312.27	1.65	-41.63
C=CCCS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004987300	0	33	-1.0	-47.02	294.97	0.45	-46.57
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004987301	0	40	0.0	-42.28	337.04	2.38	-39.90
C=CCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004987302	0	39	0.0	-75.05	328.07	0.90	-74.15
C=CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004987303	0	37	0.0	-40.05	315.84	1.63	-38.42
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004987304	0	34	0.0	-76.15	301.09	0.84	-75.31
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004987305	0	33	-1.0	-54.36	293.13	1.44	-52.92
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004987306	0	33	-1.0	-55.47	293.02	1.46	-54.01
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004987307	0	33	-1.0	-49.83	297.75	1.27	-48.56
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004987308	0	33	-1.0	-49.88	297.75	1.26	-48.62
C=CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004987309	0	37	0.0	-62.88	300.82	1.24	-61.64
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004987310	0	34	-1.0	-54.97	300.24	2.00	-52.97
C=CCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004987311	0	38	0.0	-63.43	311.35	1.82	-61.61
C=CCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004987312	0	36	0.0	-62.46	296.57	-1.60	-64.06
C=CCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004987313	0	37	0.0	-59.06	297.26	0.01	-59.05
C=CCCS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004987314	0	33	-1.0	-45.27	295.54	1.69	-43.58
C=CCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004987315	0	38	0.0	-51.56	302.06	-0.68	-52.24
C=CCCS(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004987316	0	33	-1.0	-45.17	303.69	-0.54	-45.71
C=CCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004987316	1	34	0.0	-47.16	304.82	-0.23	-47.39
C=CCCS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004987317	0	33	-1.0	-47.05	295.00	0.44	-46.61
C=CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004987318	0	33	-1.0	-48.68	301.74	-0.56	-49.24
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004987318	1	34	0.0	-47.30	304.83	-0.23	-47.53
C=CCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004987319	0	40	0.0	-67.66	323.09	1.95	-65.71
C=CCCS(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004987320	0	37	-1.0	-51.83	314.76	1.91	-49.92
C=CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004987320	1	38	0.0	-42.07	315.37	3.46	-38.61
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004987321	0	36	-1.0	-45.27	318.74	1.24	-44.03
C=CCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004987322	0	40	0.0	-70.33	323.26	1.98	-68.35
C=CCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004987323	0	38	0.0	-69.53	317.39	0.89	-68.64
C=CCCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004987324	0	28	-1.0	-42.89	262.74	-1.62	-44.51
C=CCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004987324	1	29	0.0	-40.37	266.03	-0.21	-40.58
C=CCCS(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250004987325	0	33	-1.0	-45.46	292.63	-2.71	-48.17
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004987325	1	34	0.0	-46.41	293.76	-2.40	-48.81
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004987326	0	33	-1.0	-49.46	294.99	0.45	-49.01
C=CCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004987327	0	37	0.0	-49.62	300.76	1.22	-48.40
C=CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004987328	0	37	0.0	-59.04	317.11	1.26	-57.78
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004987329	0	37	0.0	-53.42	296.88	0.90	-52.52
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004987330	0	37	0.0	-43.25	296.87	1.15	-42.10
C=CCCS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004987331	0	37	0.0	-49.58	298.29	1.54	-48.04
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1Cl	REAL250004987332	0	30	-1.0	-52.93	287.88	1.15	-51.78
C=CCCS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004987333	0	40	0.0	-64.92	338.15	2.34	-62.58
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004987334	0	30	-1.0	-48.13	280.80	0.79	-47.34
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004987335	0	37	0.0	-76.57	303.78	0.20	-76.37
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004987336	0	37	0.0	-59.15	297.24	0.01	-59.14
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004987337	0	29	-1.0	-51.06	270.23	-0.23	-51.29
C=CCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004987338	0	35	0.0	-39.58	292.20	-0.88	-40.46
C=CCCS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004987338	1	34	-1.0	-49.76	291.63	-1.98	-51.74
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004987339	0	26	-1.0	-51.36	261.66	-1.17	-52.53
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004987340	0	29	-1.0	-53.30	283.87	-2.67	-55.97
C=CCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004987340	1	30	0.0	-80.18	287.34	-2.27	-82.45
C=CCCS(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004987341	0	29	-1.0	-46.38	279.71	-0.97	-47.35
C=CCCS(=O)(=O)[N-]C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004987342	0	37	-1.0	-48.64	319.65	1.55	-47.09
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1OC	REAL250004987343	0	37	-1.0	-52.81	321.60	0.06	-52.75
C=CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCS(C)(=O)=O	REAL250004987344	0	35	-1.0	-60.88	320.64	-4.25	-65.13
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004987345	0	40	0.0	-42.36	337.06	2.37	-39.99
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(N)S1	REAL250004987346	0	29	-1.0	-50.88	278.73	-0.59	-51.47
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004987347	0	37	0.0	-42.82	322.42	0.61	-42.21
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1Cl	REAL250004987348	0	30	-1.0	-53.60	287.75	1.16	-52.44
C=CCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCC[NH2+]1	REAL250004987349	0	38	0.0	-44.24	313.00	2.32	-41.92
C=CCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004987350	0	43	0.0	-50.59	323.27	1.26	-49.33
C=CCCS(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004987351	0	34	-1.0	-58.13	298.41	-2.08	-60.21
C=CCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004987352	0	37	0.0	-38.47	294.86	1.31	-37.16
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004987353	0	31	-1.0	-55.89	284.00	-0.93	-56.82
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004987354	0	37	-1.0	-54.73	312.68	2.72	-52.01
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004987355	0	31	0.0	-79.57	284.02	-1.06	-80.63
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004987355	1	30	-1.0	-53.13	280.56	-1.46	-54.59
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004987356	0	38	0.0	-59.38	315.29	3.15	-56.23
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004987357	0	35	0.0	-44.41	288.21	0.84	-43.57
C=CCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004987358	0	31	0.0	-56.13	271.09	-0.20	-56.33
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004987359	0	36	0.0	-60.39	296.13	-1.90	-62.29
C=CCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004987360	0	38	0.0	-41.77	320.03	0.27	-41.50
C=CCCS(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004987361	0	40	0.0	-61.92	333.93	-1.85	-63.77
C=CCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004987362	0	40	0.0	-42.27	337.04	2.38	-39.89
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004987363	0	30	-1.0	-44.28	276.43	1.04	-43.24
C=CCCS(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004987364	0	40	0.0	-37.67	326.27	2.16	-35.51
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004987365	0	38	0.0	-78.44	321.23	2.89	-75.55
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004987366	0	38	0.0	-70.38	315.63	2.83	-67.55
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC1CCCCC1	REAL250004987367	0	42	-1.0	-48.49	336.24	1.63	-46.86
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004987367	1	43	0.0	-43.90	340.37	1.69	-42.21
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1C	REAL250004987368	0	36	-1.0	-46.20	307.84	1.47	-44.73
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(C)C=C1	REAL250004987369	0	36	-1.0	-47.41	316.40	1.13	-46.28
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004987370	0	35	0.0	-58.73	295.11	0.91	-57.82
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004987371	0	29	-1.0	-43.86	270.41	-1.34	-45.20
C=CCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004987372	0	35	0.0	-58.67	297.13	1.11	-57.56
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CN=C(N)S1	REAL250004987373	0	32	-1.0	-48.00	304.10	0.38	-47.62
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004987374	0	34	0.0	-70.52	292.24	0.62	-69.90
C=CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004987375	0	38	0.0	-45.96	317.12	2.19	-43.77
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004987376	0	32	0.0	-68.81	291.42	-1.95	-70.76
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004987376	1	31	-1.0	-45.49	287.96	-2.35	-47.84
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004987377	0	30	-1.0	-47.68	275.54	-0.36	-48.04
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004987378	0	30	-1.0	-57.63	278.73	-0.88	-58.51
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004987379	0	33	-1.0	-52.41	291.37	1.30	-51.11
C=CCCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004987380	0	42	0.0	-38.66	330.45	2.22	-36.44
C=CCCS(=O)(=O)[N-]C(=O)C(NC)C1=CN(C)N=C1	REAL250004987381	0	36	-1.0	-51.67	321.83	-0.97	-52.64
C=CCCS(=O)(=O)[N-]C(=O)C([NH2+]C)C1=CN(C)N=C1	REAL250004987381	1	37	0.0	-44.35	320.98	0.26	-44.09
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004987382	0	38	0.0	-54.53	316.91	-0.47	-55.00
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC(C)CC	REAL250004987383	0	38	-1.0	-47.96	313.87	0.13	-47.83
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004987383	1	39	0.0	-43.48	316.97	0.46	-43.02
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250004987384	0	34	-1.0	-52.26	307.28	-1.59	-53.85
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004987385	0	29	-1.0	-51.01	282.62	-2.64	-53.65
C=CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004987386	0	35	0.0	-68.69	295.11	-0.19	-68.88
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004987387	0	37	0.0	-56.42	299.52	1.11	-55.31
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004987388	0	33	0.0	-84.31	300.64	-2.76	-87.07
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004987389	0	29	-1.0	-55.42	271.27	-0.34	-55.76
C=CCCS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004987390	0	38	0.0	-37.91	322.68	2.78	-35.13
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC(OC)=C1	REAL250004987391	0	37	-1.0	-50.34	324.49	-0.26	-50.60
C=CCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004987392	0	35	0.0	-44.72	289.24	-1.00	-45.72
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004987392	1	34	-1.0	-45.46	286.16	-2.36	-47.82
C=CCCS(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004987393	0	34	-1.0	-50.68	299.69	1.69	-48.99
C=CCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004987394	0	37	0.0	-65.02	307.02	1.32	-63.70
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004987395	0	35	0.0	-81.03	304.18	2.12	-78.91
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004987396	0	28	-1.0	-53.69	265.98	-2.21	-55.90
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CCC=C	REAL250004987397	0	36	-1.0	-47.63	312.81	0.32	-47.31
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC=C	REAL250004987397	1	37	0.0	-44.71	315.90	0.65	-44.06
C=CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004987398	0	39	0.0	-39.68	307.74	0.37	-39.31
C=CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004987399	0	37	0.0	-54.01	296.80	1.00	-53.01
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004987400	0	33	-1.0	-48.13	294.36	1.36	-46.77
C=CCCS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004987401	0	41	0.0	-61.26	338.70	1.59	-59.67
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004987402	0	34	-1.0	-55.29	300.25	1.99	-53.30
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004987403	0	37	0.0	-47.87	295.92	1.32	-46.55
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004987404	0	29	-1.0	-56.90	271.13	-1.20	-58.10
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004987405	0	34	0.0	-42.75	292.59	0.88	-41.87
C=CCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004987406	0	37	0.0	-69.15	294.48	1.00	-68.15
C=CCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004987407	0	37	0.0	-40.23	304.46	1.34	-38.89
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004987408	0	37	0.0	-54.26	294.17	1.08	-53.18
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004987409	0	33	0.0	-67.88	296.42	-0.99	-68.87
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004987409	1	32	-1.0	-48.55	292.96	-1.40	-49.95
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004987410	0	36	0.0	-83.75	322.14	-2.00	-85.75
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004987411	0	37	0.0	-84.95	318.77	1.57	-83.38
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004987412	0	34	-1.0	-53.81	298.20	1.94	-51.87
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004987413	0	32	-1.0	-55.70	291.23	-0.36	-56.06
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC)=C1	REAL250004987414	0	33	-1.0	-53.95	295.27	1.60	-52.35
C=CCCS(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004987415	0	38	-1.0	-44.64	319.52	0.29	-44.35
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004987415	1	39	0.0	-44.39	320.66	0.60	-43.79
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004987416	0	37	0.0	-55.53	299.86	0.04	-55.49
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004987417	0	38	0.0	-60.47	299.46	1.36	-59.11
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004987418	0	39	0.0	-39.61	307.74	0.37	-39.24
C=CCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004987419	0	40	0.0	-38.57	324.80	1.87	-36.70
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004987420	0	28	-1.0	-42.21	261.55	-1.58	-43.79
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004987420	1	29	0.0	-39.34	266.24	-0.18	-39.52
C=CCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004987421	0	41	0.0	-58.06	328.68	2.62	-55.44
C=CCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004987422	0	36	-1.0	-47.60	300.69	0.04	-47.56
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004987422	1	37	0.0	-51.53	303.85	0.28	-51.25
C=CCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004987423	0	39	-1.0	-47.50	311.59	0.75	-46.75
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004987423	1	40	0.0	-50.23	312.53	0.94	-49.29
C=CCCS(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004987424	0	35	-1.0	-47.92	292.07	-0.21	-48.13
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004987425	0	34	-1.0	-42.99	293.07	-2.38	-45.37
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004987425	1	35	0.0	-44.84	294.81	-2.06	-46.90
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004987426	0	35	0.0	-43.32	309.62	1.40	-41.92
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004987427	0	39	0.0	-40.92	312.35	0.52	-40.40
C=CCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004987428	0	40	0.0	-57.52	323.32	2.23	-55.29
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004987429	0	37	0.0	-88.64	322.60	1.63	-87.01
C=CCCS(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC	REAL250004987430	0	35	-1.0	-48.75	314.42	-0.96	-49.71
C=CCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004987430	1	36	0.0	-53.96	315.55	-0.65	-54.61
C=CCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004987431	0	32	-1.0	-44.68	292.52	-1.72	-46.40
C=CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004987432	0	40	0.0	-63.04	322.95	1.06	-61.98
C=CCCS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004987433	0	34	-1.0	-52.83	299.97	-0.24	-53.07
C=CCCS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004987434	0	32	-1.0	-47.96	279.65	-2.42	-50.38
C=CCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004987434	1	33	0.0	-42.71	271.29	-0.84	-43.55
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004987435	0	34	0.0	-39.99	292.13	-2.30	-42.29
C=CCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004987436	0	35	0.0	-58.30	291.92	1.29	-57.01
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004987437	0	36	0.0	-43.19	310.83	-0.58	-43.77
C=CCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004987438	0	36	-1.0	-49.71	296.05	-0.10	-49.81
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004987438	1	37	0.0	-52.26	298.16	0.21	-52.05
C=CCCS(=O)(=O)[N-]C(=O)C1=C(N)C(C)=NS1	REAL250004987439	0	29	-1.0	-47.73	277.01	-0.94	-48.67
C=CCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004987440	0	37	0.0	-58.65	299.53	0.72	-57.93
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(OC)C=C1	REAL250004987441	0	37	-1.0	-49.82	324.48	-0.25	-50.07
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004987442	0	33	0.0	-42.96	291.91	-2.54	-45.50
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004987442	1	32	-1.0	-42.74	288.44	-2.93	-45.67
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004987443	0	40	0.0	-60.80	308.19	1.27	-59.53
C=CCCS(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004987444	0	38	0.0	-76.83	322.65	-0.64	-77.47
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004987445	0	33	0.0	-75.30	296.11	-0.97	-76.27
C=CCCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004987446	0	37	0.0	-69.55	323.29	-1.77	-71.32
C=CCCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCCN2)=N1	REAL250004987446	1	36	-1.0	-53.16	320.92	-3.09	-56.25
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004987447	0	29	-1.0	-42.99	272.92	-1.31	-44.30
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CN)S1	REAL250004987448	0	32	-1.0	-49.48	301.32	-1.86	-51.34
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004987448	1	33	0.0	-77.05	304.78	-1.46	-78.51
C=CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004987449	0	38	0.0	-54.49	309.79	-1.00	-55.49
C=CCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004987450	0	40	0.0	-57.44	323.32	2.23	-55.21
C=CCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004987451	0	39	-1.0	-45.30	312.45	0.32	-44.98
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004987451	1	40	0.0	-51.25	321.72	0.70	-50.55
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004987452	0	34	-1.0	-48.44	297.32	0.20	-48.24
C=CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004987453	0	36	0.0	-73.64	307.47	-1.70	-75.34
C=CCCS(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004987454	0	34	-1.0	-44.47	295.83	-2.24	-46.71
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004987454	1	35	0.0	-54.95	299.22	-1.96	-56.91
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004987455	0	40	0.0	-57.90	310.96	0.66	-57.24
C=CCCS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004987456	0	40	0.0	-71.62	320.81	1.58	-70.04
C=CCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004987457	0	40	0.0	-52.82	321.13	1.17	-51.65
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004987458	0	34	0.0	-63.37	296.52	0.57	-62.80
C=CCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004987459	0	35	0.0	-74.89	295.87	-1.09	-75.98
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004987460	0	35	0.0	-74.08	301.45	1.10	-72.98
C=CCCS(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004987460	1	34	-1.0	-59.43	298.34	-0.25	-59.68
C=CCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004987461	0	35	-1.0	-51.24	309.10	0.09	-51.15
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=C1C	REAL250004987462	0	38	-1.0	-50.73	328.62	-0.03	-50.76
C=CCCS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=NC=C1	REAL250004987463	0	38	-1.0	-49.65	333.29	0.24	-49.41
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004987464	0	38	0.0	-59.46	308.48	1.38	-58.08
C=CCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004987465	0	37	0.0	-58.83	307.61	1.46	-57.37
C=CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004987466	0	41	0.0	-66.30	323.96	-1.04	-67.34
C=CCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004987467	0	41	0.0	-81.06	338.08	0.54	-80.52
C=CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004987468	0	35	-1.0	-44.38	313.69	-0.53	-44.91
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004987469	0	29	-1.0	-49.72	270.60	-0.21	-49.93
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC1CC=CCC1	REAL250004987470	0	40	-1.0	-47.61	329.65	1.31	-46.30
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004987470	1	41	0.0	-43.59	332.72	1.63	-41.96
C=CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004987471	0	38	0.0	-68.61	312.19	-1.60	-70.21
C=CCCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004987472	0	40	0.0	-56.66	322.14	1.72	-54.94
C=CCCS(=O)(=O)[N-]C(=O)C1NCC2=NC(C)=NC=C21	REAL250004987473	0	35	-1.0	-50.37	313.04	-1.37	-51.74
C=CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004987474	0	38	0.0	-51.88	315.10	-0.22	-52.10
C=CCCS(=O)(=O)[N-]C(=O)C1(N)CCOCC1(C)C	REAL250004987475	0	40	-1.0	-48.67	311.50	-1.22	-49.89
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004987475	1	41	0.0	-48.01	312.08	-0.80	-48.81
C=CCCS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004987476	0	34	-1.0	-50.69	291.18	-3.95	-54.64
C=CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004987476	1	35	0.0	-50.04	293.10	-3.76	-53.80
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004987477	0	40	0.0	-38.18	317.46	1.91	-36.27
C=CCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004987478	0	33	0.0	-45.78	281.58	-1.62	-47.40
C=CCCS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004987478	1	32	-1.0	-47.77	278.04	-2.81	-50.58
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004987479	0	41	0.0	-60.17	316.03	2.04	-58.13
C=CCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]C	REAL250004987480	0	40	0.0	-45.59	336.77	3.51	-42.08
C=CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1CCCCC1	REAL250004987481	0	42	-1.0	-48.25	337.80	1.38	-46.87
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004987481	1	43	0.0	-43.89	340.37	1.69	-42.20
C=CCCS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=CC=N1	REAL250004987482	0	38	-1.0	-53.34	332.60	0.22	-53.12
C=CCCS(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004987483	0	32	-1.0	-45.15	293.69	0.07	-45.08
C=CCCS(=O)(=O)[N-]C(=O)[C@H](N)CCC1=CC=CC=C1	REAL250004987484	0	39	-1.0	-45.94	340.36	2.03	-43.91
C=CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCC1=CC=CC=C1	REAL250004987485	0	39	-1.0	-49.21	338.41	2.00	-47.21
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004987486	0	35	0.0	-65.29	300.43	-0.86	-66.15
C=CCCS(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004987486	1	34	-1.0	-54.53	297.28	-2.23	-56.76
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004987487	0	38	0.0	-80.77	305.73	0.52	-80.25
C=CCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004987488	0	43	0.0	-41.86	341.53	1.97	-39.89
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004987489	0	31	0.0	-45.05	286.06	-0.20	-45.25
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC1CCCCO1	REAL250004987490	0	40	-1.0	-49.03	329.40	-0.12	-49.15
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004987490	1	41	0.0	-38.25	332.52	0.20	-38.05
C=CCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004987491	0	35	0.0	-68.58	300.63	0.17	-68.41
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004987492	0	38	0.0	-59.74	313.46	1.77	-57.97
C=CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004987493	0	38	0.0	-43.03	299.39	1.48	-41.55
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1=C(C)N(C)N=C1	REAL250004987494	0	36	-1.0	-49.46	316.10	-1.34	-50.80
C=CCCS(=O)(=O)[N-]C(=O)C=CC1=C(N)C=NN1CC	REAL250004987495	0	37	-1.0	-49.15	331.80	0.38	-48.77
C=CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004987496	0	38	0.0	-58.14	307.85	0.32	-57.82
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004987497	0	31	0.0	-51.50	280.42	-1.17	-52.67
C=CCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004987497	1	30	-1.0	-52.83	276.97	-1.57	-54.40
C=CCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004987498	0	41	0.0	-38.06	331.85	2.57	-35.49
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004987499	0	38	0.0	-39.39	307.33	1.77	-37.62
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004987500	0	43	0.0	-39.93	333.04	1.88	-38.05
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004987501	0	37	0.0	-60.89	303.88	1.13	-59.76
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC[C@H]([NH3+])CC1	REAL250004987502	0	40	0.0	-72.88	314.43	0.65	-72.23
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004987503	0	38	0.0	-37.98	316.47	2.07	-35.91
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)N=C1C	REAL250004987504	0	31	-1.0	-45.73	281.85	0.77	-44.96
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004987505	0	33	-1.0	-42.94	299.63	-0.37	-43.31
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004987505	1	34	0.0	-50.68	295.58	0.09	-50.59
C=CCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004987506	0	34	-1.0	-46.76	295.63	-2.26	-49.02
C=CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004987506	1	35	0.0	-48.36	298.74	-1.98	-50.34
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004987507	0	41	0.0	-60.20	326.68	2.08	-58.12
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1=CN(C)N=C1C	REAL250004987508	0	36	-1.0	-50.93	317.56	-0.99	-51.92
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004987509	0	37	-1.0	-44.31	311.18	-1.37	-45.68
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004987509	1	38	0.0	-46.26	312.61	-1.25	-47.51
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](N)(C(=O)OC)C1	REAL250004987510	0	36	-1.0	-49.43	317.33	-0.76	-50.19
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004987510	1	37	0.0	-62.13	320.28	-0.50	-62.63
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004987511	0	37	0.0	-42.03	293.32	1.27	-40.76
C=CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004987512	0	35	0.0	-38.86	298.20	0.08	-38.78
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004987513	0	37	0.0	-60.78	303.88	1.13	-59.65
C=CCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004987514	0	31	0.0	-73.80	286.61	-0.87	-74.67
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004987515	0	34	0.0	-39.71	290.63	0.85	-38.86
C=CCCS(=O)(=O)[N-]C(=O)CC1(C(=C)F)C[NH2+]C1	REAL250004987516	0	35	0.0	-58.75	297.81	0.48	-58.27
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004987517	0	38	0.0	-84.76	321.24	2.89	-81.87
C=CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004987518	0	40	0.0	-59.81	318.75	1.51	-58.30
C=CCCS(=O)(=O)[N-]C(=O)CC1(C=C)CC[NH2+]CC1	REAL250004987519	0	41	0.0	-65.70	317.85	1.74	-63.96
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004987520	0	41	0.0	-40.94	326.07	2.16	-38.78
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004987521	0	37	0.0	-41.85	297.98	1.35	-40.50
C=CCCS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004987522	0	33	0.0	-45.36	303.58	1.06	-44.30
C=CCCS(=O)(=O)[N-]C(=O)CNCCC(F)(F)F	REAL250004987522	1	32	-1.0	-44.76	300.58	-0.30	-45.06
C=CCCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004987523	0	41	0.0	-42.48	325.12	2.16	-40.32
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004987524	0	41	0.0	-38.60	327.85	2.46	-36.14
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004987525	0	31	0.0	-48.84	278.80	-1.23	-50.07
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004987526	0	41	0.0	-63.43	338.00	2.63	-60.80
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(F)C(OC)N1	REAL250004987527	0	37	-1.0	-45.92	317.46	-1.84	-47.76
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1CC2CCC1C2	REAL250004987528	0	40	-1.0	-45.85	320.30	1.36	-44.49
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004987528	1	41	0.0	-44.83	317.87	1.71	-43.12
C=CCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004987529	0	37	0.0	-39.05	304.46	1.32	-37.73
C=CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004987530	0	33	0.0	-51.47	296.29	-1.27	-52.74
C=CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004987530	1	32	-1.0	-47.65	292.83	-1.60	-49.25
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004987531	0	38	0.0	-40.53	312.15	1.69	-38.84
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC(C)=CC(C)=C1	REAL250004987532	0	39	-1.0	-48.11	337.82	1.76	-46.35
C=CCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004987533	0	34	0.0	-52.34	288.94	0.61	-51.73
C=CCCS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=NN2C	REAL250004987534	0	37	-1.0	-55.56	321.12	-0.71	-56.27
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004987535	0	37	0.0	-44.39	296.93	1.09	-43.30
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004987536	0	41	0.0	-54.10	319.39	1.98	-52.12
C=CCCS(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004987537	0	33	-1.0	-53.17	294.25	-0.33	-53.50
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004987537	1	34	0.0	-49.16	297.26	-0.11	-49.27
C=CCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004987538	0	34	0.0	-66.65	296.83	-2.06	-68.71
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004987539	0	39	0.0	-47.18	333.14	0.18	-47.00
C=CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004987540	0	35	0.0	-42.56	293.05	1.38	-41.18
C=CCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004987541	0	39	0.0	-73.33	325.18	2.47	-70.86
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004987542	0	40	0.0	-80.84	322.06	0.96	-79.88
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004987543	0	38	0.0	-76.79	321.41	1.64	-75.15
C=CCCS(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004987544	0	39	-1.0	-47.04	304.25	1.20	-45.84
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004987544	1	40	0.0	-49.02	298.32	0.96	-48.06
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004987545	0	43	0.0	-52.01	328.95	2.04	-49.97
C=CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004987546	0	37	0.0	-51.62	326.03	0.05	-51.57
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004987547	0	38	0.0	-44.76	299.83	1.63	-43.13
C=CCCS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004987548	0	30	-1.0	-53.43	278.49	-1.31	-54.74
C=CCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004987549	0	35	0.0	-67.61	300.46	0.14	-67.47
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CS1	REAL250004987550	0	33	-1.0	-44.38	309.35	0.33	-44.05
C=CCCS(=O)(=O)[N-]C(=O)CC[C@@H]1C[C@H]([NH3+])C1	REAL250004987551	0	37	0.0	-71.93	311.44	0.52	-71.41
C#CCC1(C(=O)[N-]S(=O)(=O)CCC=C)CC[NH2+]CC1	REAL250004987552	0	39	0.0	-55.13	318.57	2.45	-52.68
C=CCCS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)CN1	REAL250004987553	0	33	-1.0	-51.57	299.79	-4.55	-56.12
C=CCCS(=O)(=O)[N-]C(=O)C1NCCC2=NN(C)C=C21	REAL250004987554	0	37	-1.0	-49.98	320.44	-0.75	-50.73
C=CCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)ON	REAL250004987555	0	37	-1.0	-51.78	325.41	2.64	-49.14
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCOC2=C1	REAL250004987556	0	35	-1.0	-57.47	309.00	0.89	-56.58
C=CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004987557	0	39	0.0	-74.35	325.59	-1.09	-75.44
C=CCCS(=O)(=O)[N-]C(=O)C1=C(N)C=C(Cl)S1	REAL250004987558	0	27	-1.0	-46.93	278.52	0.39	-46.54
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004987559	0	32	-1.0	-46.45	292.52	-1.65	-48.10
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004987559	1	33	0.0	-38.17	293.24	-1.32	-39.49
C=CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004987560	0	41	0.0	-58.36	332.67	2.50	-55.86
C=CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2N1	REAL250004987561	0	34	-1.0	-51.81	308.75	0.41	-51.40
C=CCCS(=O)(=O)[N-]C(=O)C(N)C(C)C1=CC=CC=C1	REAL250004987562	0	39	-1.0	-45.15	332.13	1.94	-43.21
C=CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004987563	0	38	0.0	-60.80	321.30	0.94	-59.86
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004987564	0	37	0.0	-37.16	304.15	1.51	-35.65
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004987565	0	38	0.0	-43.41	300.05	1.18	-42.23
C=CCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004987566	0	38	0.0	-69.34	303.80	2.23	-67.11
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004987567	0	37	-1.0	-52.14	308.67	-1.33	-53.47
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004987568	0	38	0.0	-62.14	307.91	1.41	-60.73
C=CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004987569	0	40	0.0	-60.63	335.46	2.07	-58.56
C=CCCS(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004987570	0	37	-1.0	-50.53	304.13	0.67	-49.86
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004987570	1	38	0.0	-49.91	306.71	0.75	-49.16
C=CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004987571	0	37	0.0	-76.61	323.47	1.43	-75.18
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004987572	0	37	0.0	-67.35	303.79	0.19	-67.16
C=CCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004987573	0	33	-1.0	-50.42	287.48	-2.62	-53.04
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CN(C)N=C1	REAL250004987574	0	36	-1.0	-50.11	319.74	-1.06	-51.17
C=CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004987575	0	41	0.0	-71.35	330.11	1.12	-70.23
C=CCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004987576	0	37	0.0	-64.84	303.61	1.00	-63.84
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004987577	0	37	0.0	-41.27	305.45	0.98	-40.29
C=CCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004987578	0	37	0.0	-40.20	305.56	1.06	-39.14
C=CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004987579	0	35	0.0	-48.68	293.31	-1.68	-50.36
C=CCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004987580	0	42	0.0	-70.86	339.20	2.85	-68.01
C=CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004987581	0	34	0.0	-69.31	297.30	0.30	-69.01
C=CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004987581	1	33	-1.0	-53.32	294.21	-1.08	-54.40
C=CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004987582	0	40	0.0	-57.07	321.23	1.48	-55.59
C=CCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004987583	0	39	0.0	-55.25	313.27	0.89	-54.36
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004987584	0	40	0.0	-57.42	315.32	1.81	-55.61
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004987585	0	41	0.0	-40.00	328.18	2.42	-37.58
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004987586	0	36	-1.0	-45.52	298.56	0.22	-45.30
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004987586	1	37	0.0	-45.41	303.06	0.61	-44.80
C=CCCS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004987587	0	38	0.0	-58.98	312.68	1.43	-57.55
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004987588	0	39	-1.0	-48.92	325.88	0.62	-48.30
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004987588	1	40	0.0	-45.11	328.26	0.96	-44.15
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1CC2(CCC2)C1	REAL250004987589	0	40	-1.0	-48.56	333.78	1.38	-47.18
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004987589	1	41	0.0	-45.55	336.63	1.77	-43.78
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004987590	0	41	0.0	-46.25	314.31	0.98	-45.27
C=CCCS(=O)(=O)[N-]C(=O)C1CCNC2C1C2(F)F	REAL250004987591	0	34	-1.0	-50.94	296.85	0.10	-50.84
C=CCCS(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004987592	0	29	-1.0	-45.10	272.96	-1.60	-46.70
C=CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004987593	0	41	0.0	-56.57	333.42	1.35	-55.22
C=CCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004987594	0	37	0.0	-47.73	301.67	0.98	-46.75
C=CCCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004987595	0	41	0.0	-82.29	323.74	0.90	-81.39
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004987596	0	30	-1.0	-56.66	276.53	-1.49	-58.15
C=CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004987597	0	38	0.0	-43.53	308.22	1.56	-41.97
C=CCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004987598	0	37	0.0	-65.79	304.08	0.05	-65.74
C=CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004987599	0	39	0.0	-69.91	311.33	2.23	-67.68
C=CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004987600	0	37	-1.0	-47.49	318.40	2.71	-44.78
C=CCCS(=O)(=O)[N-]C(=O)C(N)CCOC(C)C	REAL250004987601	0	39	-1.0	-45.52	334.76	-0.99	-46.51
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004987601	1	40	0.0	-46.35	335.89	-0.68	-47.03
C=CCCS(=O)(=O)[N-]C(=O)C(N)CCOCC	REAL250004987602	0	36	-1.0	-45.44	314.49	-1.74	-47.18
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004987602	1	37	0.0	-46.43	315.62	-1.43	-47.86
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004987603	0	37	0.0	-41.13	305.44	1.00	-40.13
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC1CCOCC1	REAL250004987604	0	40	-1.0	-48.53	328.40	-1.02	-49.55
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004987604	1	41	0.0	-46.83	331.50	-0.69	-47.52
C=CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004987605	0	34	0.0	-56.95	297.62	-4.38	-61.33
C=CCCS(=O)(=O)[N-]C(=O)CC1(N)CS(=O)(=O)C1	REAL250004987605	1	33	-1.0	-48.63	299.29	-4.63	-53.26
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004987606	0	35	0.0	-68.07	297.44	-2.05	-70.12
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004987607	0	37	0.0	-65.39	300.82	1.22	-64.17
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004987608	0	38	-1.0	-49.43	307.45	0.26	-49.17
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004987608	1	39	0.0	-41.53	309.88	0.51	-41.02
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=C1OC	REAL250004987609	0	38	0.0	-86.65	328.41	1.24	-85.41
C=CCCS(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004987610	0	33	-1.0	-45.76	292.08	-0.64	-46.40
C=CCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004987611	0	34	0.0	-42.53	295.07	0.86	-41.67
C=CCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004987611	1	33	-1.0	-45.59	291.94	-0.43	-46.02
C=CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004987612	0	41	0.0	-52.95	318.55	0.91	-52.04
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004987613	0	37	0.0	-67.40	303.77	0.19	-67.21
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004987614	0	38	0.0	-76.05	315.24	-1.49	-77.54
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004987615	0	41	0.0	-59.81	321.61	1.78	-58.03
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004987616	0	33	-1.0	-45.78	296.56	-2.06	-47.84
C=CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1C[NH2+]CC2	REAL250004987617	0	38	0.0	-70.53	323.23	0.42	-70.11
C=CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004987618	0	38	0.0	-78.05	332.39	1.22	-76.83
C=CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004987619	0	37	0.0	-61.91	304.95	1.27	-60.64
C=CCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004987620	0	40	0.0	-76.39	313.90	0.66	-75.73
C=CCCS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004987621	0	38	0.0	-70.75	321.05	-1.02	-71.77
C=CCCS(=O)(=O)[N-]C(=O)C1CCNC2=CC=CC=C21	REAL250004987622	0	37	-1.0	-50.75	311.95	3.09	-47.66
C=CCCS(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004987623	0	36	-1.0	-51.21	311.13	0.82	-50.39
C=CCCS(=O)(=O)[N-]C(=O)C1=NC=C(N)C=C1Cl	REAL250004987624	0	29	-1.0	-56.12	283.67	-0.74	-56.86
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004987625	0	33	0.0	-81.99	297.02	-1.06	-83.05
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004987626	0	38	0.0	-54.50	315.53	2.79	-51.71
C=CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC(C)=C1	REAL250004987627	0	40	0.0	-51.14	335.66	2.69	-48.45
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004987628	0	41	0.0	-55.50	295.63	1.37	-54.13
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004987629	0	39	0.0	-37.01	318.40	0.15	-36.86
C=CCCS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004987630	0	29	-1.0	-52.29	275.05	-2.23	-54.52
C=CCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004987630	1	30	0.0	-82.10	278.51	-1.82	-83.92
C=CCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@@H]2CC[C@@H](C2)C1	REAL250004987631	0	40	-1.0	-46.97	309.34	1.93	-45.04
C=CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004987631	1	41	0.0	-45.45	313.98	1.48	-43.97
C=CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004987632	0	40	0.0	-53.32	319.61	1.07	-52.25
C=CCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004987633	0	38	0.0	-59.34	306.18	1.90	-57.44
C=CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(N)C=C2)CC1	REAL250004987634	0	37	-1.0	-51.37	318.85	3.10	-48.27
C=CCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004987635	0	38	0.0	-70.21	309.76	-0.33	-70.54
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004987636	0	38	0.0	-42.45	296.02	0.85	-41.60
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004987637	0	41	0.0	-73.81	327.89	2.26	-71.55
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004987638	0	38	0.0	-58.92	318.45	0.34	-58.58
C=CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004987639	0	38	0.0	-42.20	310.64	2.53	-39.67
C=CCCS(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004987640	0	33	-1.0	-43.69	295.35	-0.76	-44.45
C=CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CSC=C1	REAL250004987641	0	33	-1.0	-44.09	308.95	0.16	-43.93
C=CCCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC(C2)C1	REAL250004987642	0	40	-1.0	-46.97	309.36	1.93	-45.04
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004987642	1	41	0.0	-45.53	313.97	1.50	-44.03
C=CCCS(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004987643	0	34	-1.0	-43.51	295.96	-0.86	-44.37
C=CCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004987643	1	35	0.0	-54.16	298.95	0.46	-53.70
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1F	REAL250004987644	0	30	-1.0	-51.08	284.39	0.86	-50.22
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004987645	0	37	0.0	-68.80	325.60	-0.43	-69.23
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH3+])C(C)=C1	REAL250004987646	0	40	0.0	-88.58	335.03	1.86	-86.72
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004987647	0	38	0.0	-63.08	315.51	-0.48	-63.56
C=CCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004987648	0	38	0.0	-71.53	316.56	-1.34	-72.87
C=CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004987649	0	40	0.0	-48.58	334.54	2.73	-45.85
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004987650	0	39	0.0	-41.21	316.33	0.65	-40.56
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004987651	0	35	0.0	-47.41	289.50	-0.25	-47.66
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004987651	1	34	-1.0	-45.92	286.45	-1.59	-47.51
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004987652	0	31	0.0	-68.43	282.76	-2.93	-71.36
C=CCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004987652	1	31	0.0	-84.61	282.67	-2.93	-87.54
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004987652	1	30	-1.0	-46.95	279.30	-3.34	-50.29
C=CCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004987653	0	37	0.0	-37.42	301.12	1.52	-35.90
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004987654	0	38	0.0	-67.85	306.96	1.41	-66.44
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004987655	0	37	0.0	-37.39	301.11	1.52	-35.87
C=CCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004987656	0	35	0.0	-47.14	296.70	0.76	-46.38
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004987657	0	29	-1.0	-45.58	281.94	-1.77	-47.35
C=CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004987658	0	39	0.0	-42.74	316.21	0.50	-42.24
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004987659	0	37	0.0	-65.37	300.82	1.23	-64.14
C=CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004987660	0	41	0.0	-62.77	322.71	2.02	-60.75
C=CCCS(=O)(=O)[N-]C(=O)C(N)CCC(F)(F)F	REAL250004987661	0	32	-1.0	-47.52	296.64	-0.64	-48.16
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004987661	1	33	0.0	-50.08	299.72	-0.31	-50.39
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(CN)=N1	REAL250004987662	0	32	-1.0	-55.12	300.91	-1.92	-57.04
C=CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004987662	1	33	0.0	-79.12	304.38	-1.52	-80.64
C=CCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004987663	0	35	0.0	-65.96	293.98	1.05	-64.91
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004987664	0	38	0.0	-55.94	314.03	1.39	-54.55
C=CCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004987665	0	40	0.0	-42.21	308.99	2.36	-39.85
C=CCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004987666	0	38	0.0	-44.20	311.14	2.15	-42.05
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004987667	0	35	0.0	-43.57	284.11	-2.12	-45.69
C=CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004987668	0	40	0.0	-67.07	315.65	1.29	-65.78
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004987669	0	37	-1.0	-46.24	308.06	0.67	-45.57
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004987669	1	38	0.0	-45.71	310.01	1.27	-44.44
C=CCCS(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004987670	0	34	-1.0	-40.31	287.05	0.95	-39.36
C=CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004987670	1	35	0.0	-43.25	290.16	1.23	-42.02
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2N1	REAL250004987671	0	37	-1.0	-48.89	319.91	2.53	-46.36
C=CCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004987672	0	33	0.0	-73.50	286.65	-2.63	-76.13
C=CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CSCC	REAL250004987673	0	33	-1.0	-45.88	302.38	-0.45	-46.33
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004987674	0	30	-1.0	-57.70	278.97	0.77	-56.93
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004987675	0	38	0.0	-69.38	313.21	1.63	-67.75
C=CCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004987676	0	41	0.0	-57.81	319.63	2.24	-55.57
C=CCCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004987677	0	33	0.0	-63.00	307.49	-1.36	-64.36
C=CCCS(=O)(=O)[N-]C(=O)CC1=CSC(CN)=N1	REAL250004987677	1	32	-1.0	-55.68	304.04	-1.77	-57.45
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004987678	0	29	-1.0	-49.08	284.31	-2.44	-51.52
C=CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004987678	1	30	0.0	-77.53	287.78	-2.04	-79.57
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004987679	0	34	0.0	-68.70	300.56	-1.08	-69.78
C=CCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004987679	1	33	-1.0	-48.86	297.09	-1.48	-50.34
C=CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004987680	0	43	0.0	-54.12	339.34	2.41	-51.71
C=CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004987681	0	42	0.0	-52.66	327.45	1.37	-51.29
C=CCCS(=O)(=O)[N-]C(=O)C(N)COCC	REAL250004987682	0	33	-1.0	-43.87	293.78	-2.56	-46.43
C=CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004987683	0	33	-1.0	-51.30	298.62	-1.26	-52.56
C=CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004987683	1	33	-1.0	-48.97	295.84	-1.34	-50.31
C=CCCS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004987684	0	41	0.0	-70.82	338.82	1.60	-69.22
C=CCCS(=O)(=O)[N-]C(=O)[C@H](N)CCS(C)(=O)=O	REAL250004987685	0	35	-1.0	-56.28	322.59	-4.22	-60.50
C=CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004987686	0	41	0.0	-72.48	327.58	2.28	-70.20
C=CCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004987687	0	37	0.0	-53.81	299.20	0.85	-52.96
C=CCCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004987688	0	41	0.0	-72.24	335.06	2.67	-69.57
C=CCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004987689	0	33	0.0	-67.17	281.68	-0.84	-68.01
C=CCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004987690	0	33	0.0	-85.36	300.03	-1.06	-86.42
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004987691	0	36	0.0	-41.67	310.75	-0.18	-41.85
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004987692	0	35	0.0	-56.87	291.16	-0.16	-57.03
C=CCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCC2=NN1C	REAL250004987693	0	38	0.0	-57.91	318.81	0.95	-56.96
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004987694	0	35	0.0	-70.60	290.36	0.92	-69.68
C=CCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004987695	0	35	0.0	-68.32	296.51	-2.06	-70.38
C=CCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004987696	0	38	0.0	-58.88	309.27	-1.46	-60.34
C=CCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004987697	0	38	0.0	-59.59	304.93	0.81	-58.78
C=CCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004987698	0	35	0.0	-68.56	289.30	1.25	-67.31
C=CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004987699	0	38	0.0	-55.69	306.21	1.46	-54.23
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004987700	0	35	0.0	-68.91	299.53	0.39	-68.52
C=CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004987701	0	43	0.0	-62.71	327.92	2.04	-60.67
C=CCCS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004987702	0	38	0.0	-92.06	319.07	1.96	-90.10
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004987703	0	36	0.0	-44.78	294.90	-1.08	-45.86
C=CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004987704	0	37	-1.0	-47.42	320.09	2.74	-44.68
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C(OC)=C1	REAL250004987705	0	38	0.0	-80.28	329.14	0.19	-80.09
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004987706	0	38	0.0	-63.91	310.23	0.55	-63.36
C=CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004987707	0	37	0.0	-61.10	306.56	1.30	-59.80
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004987708	0	38	0.0	-51.99	317.82	1.11	-50.88
C=CCCS(=O)(=O)[N-]C(=O)C1CNCC2=NC=CN2C1	REAL250004987708	1	37	-1.0	-42.98	314.74	-0.17	-43.15
C=CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004987709	0	31	-1.0	-54.02	283.56	-1.36	-55.38
C=CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004987709	1	32	0.0	-69.68	287.03	0.15	-69.53
C=CCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004987710	0	38	0.0	-67.05	312.43	0.82	-66.23
C=CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004987711	0	37	0.0	-53.52	300.39	0.88	-52.64
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004987712	0	38	0.0	-59.16	311.67	0.45	-58.71
C=CCCS(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004987712	1	37	-1.0	-51.18	308.95	-0.77	-51.95
C=CCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004987713	0	37	0.0	-65.21	305.20	0.10	-65.11
C=CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004987714	0	35	0.0	-54.07	290.42	0.87	-53.20
C=CCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004987715	0	38	0.0	-70.22	299.92	1.65	-68.57
C=CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004987716	0	35	0.0	-54.93	295.02	0.94	-53.99
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004987717	0	37	0.0	-52.75	311.06	0.95	-51.80
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004987718	0	40	0.0	-61.83	319.81	1.42	-60.41
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004987719	0	34	0.0	-74.72	291.77	-0.31	-75.03
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004987720	0	34	0.0	-68.58	295.21	-0.25	-68.83
C=CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004987721	0	39	0.0	-59.16	320.70	0.99	-58.17
C=CCCS(=O)(=O)[N-]C(=O)C1CNC2(CCC2)CO1	REAL250004987721	1	38	-1.0	-51.16	316.80	-0.19	-51.35
C=CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004987722	0	34	0.0	-37.04	298.07	0.91	-36.13
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004987723	0	37	0.0	-40.20	312.77	-1.26	-41.46
C=CCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004987724	0	38	0.0	-51.41	305.16	0.62	-50.79
C=CCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H]1C1=CC=CC=C1	REAL250004987725	0	37	-1.0	-48.07	322.40	1.80	-46.27
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004987726	0	37	-1.0	-46.43	306.36	-1.61	-48.04
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004987726	1	38	0.0	-46.07	309.12	-1.06	-47.13
C=CCCS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004987727	0	42	0.0	-80.70	337.33	-1.62	-82.32
C=CCCS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004987728	0	30	-1.0	-41.96	276.51	-0.97	-42.93
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004987729	0	34	-1.0	-46.53	289.10	-1.89	-48.42
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004987729	1	35	0.0	-38.97	291.59	-0.62	-39.59
C=CCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004987730	0	39	0.0	-77.24	322.16	-1.15	-78.39
C=CCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004987731	0	35	0.0	-40.57	287.00	1.03	-39.54
C=CCCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004987732	0	38	0.0	-42.76	316.31	-0.27	-43.03
C=CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250004987733	0	38	0.0	-41.01	319.76	-0.11	-41.12
C=CCCS(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004987734	0	37	-1.0	-45.52	310.36	0.85	-44.67
C=CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004987734	1	38	0.0	-48.05	307.83	1.39	-46.66
C=CCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004987735	0	34	0.0	-80.73	305.64	-1.25	-81.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1C(N)=O	REAL250004987736	0	37	0.0	-65.69	316.44	-3.56	-69.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C1C(N)=O	REAL250004987737	0	33	-1.0	-46.57	291.20	-4.71	-51.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1C(N)=O	REAL250004987737	1	34	0.0	-46.75	294.12	-4.32	-51.07
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987738	0	36	-1.0	-43.68	311.82	-3.87	-47.55
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987738	1	37	0.0	-45.44	312.93	-3.57	-49.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C1C(N)=O	REAL250004987739	0	31	-1.0	-48.05	283.73	-3.95	-52.00
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987740	0	34	0.0	-43.97	295.13	-3.03	-47.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1C(N)=O	REAL250004987741	0	34	-1.0	-46.70	300.43	-3.78	-50.48
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987742	0	37	0.0	-55.56	316.69	-2.48	-58.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1C(N)=O	REAL250004987743	0	37	0.0	-44.16	312.10	-3.50	-47.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1C(N)=O	REAL250004987744	0	33	-1.0	-46.31	290.90	-4.63	-50.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1C(N)=O	REAL250004987744	1	34	0.0	-46.41	294.11	-4.31	-50.72
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987745	0	37	0.0	-42.46	312.01	-2.51	-44.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1C(N)=O	REAL250004987746	0	33	-1.0	-46.35	290.90	-4.63	-50.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1C(N)=O	REAL250004987746	1	34	0.0	-46.44	294.11	-4.31	-50.75
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987747	0	37	0.0	-42.51	316.82	-2.18	-44.69
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987748	0	37	0.0	-42.73	312.01	-2.52	-45.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1C(N)=O	REAL250004987749	0	37	0.0	-61.27	312.34	-3.67	-64.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1C(N)=O	REAL250004987750	0	37	0.0	-44.20	312.07	-3.49	-47.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1C(N)=O	REAL250004987751	0	37	0.0	-44.16	312.10	-3.50	-47.66
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987752	0	36	-1.0	-43.70	311.79	-3.88	-47.58
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987752	1	37	0.0	-45.05	312.95	-3.56	-48.61
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(C(N)=O)=C1	REAL250004987753	0	37	0.0	-42.68	311.99	-2.52	-45.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1C(N)=O	REAL250004987754	0	35	0.0	-62.48	305.31	-3.60	-66.08
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987755	0	29	0.0	-63.58	287.14	-1.31	-64.89
CC(N)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987756	0	25	-1.0	-44.10	261.59	-2.40	-46.50
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987756	1	26	0.0	-45.72	265.20	-2.13	-47.85
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987757	0	28	-1.0	-44.66	280.55	-1.65	-46.31
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987757	1	29	0.0	-44.26	283.64	-1.32	-45.58
NOCC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987758	0	23	-1.0	-45.89	254.42	-1.69	-47.58
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987759	0	26	0.0	-42.49	265.83	-0.77	-43.26
NC1(C(=O)[N-]S(=O)(=O)C2=CC([N+](=O)[O-])=CS2)CC1	REAL250004987760	0	26	-1.0	-43.36	271.53	-1.53	-44.89
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987761	0	29	0.0	-53.65	287.38	-0.23	-53.88
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987762	0	29	0.0	-43.11	282.79	-1.24	-44.35
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987763	0	25	-1.0	-44.67	261.89	-2.45	-47.12
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987763	1	26	0.0	-45.10	264.80	-2.07	-47.17
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987764	0	29	0.0	-41.28	282.70	-0.27	-41.55
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987765	0	25	-1.0	-41.37	261.88	-2.45	-43.82
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987765	1	26	0.0	-45.74	265.20	-2.13	-47.87
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987766	0	29	0.0	-40.87	287.51	0.08	-40.79
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987767	0	29	0.0	-41.30	282.71	-0.27	-41.57
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987768	0	29	0.0	-59.67	283.03	-1.42	-61.09
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987769	0	29	0.0	-43.12	282.79	-1.24	-44.36
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987770	0	29	0.0	-41.80	282.79	-1.24	-43.04
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987771	0	28	-1.0	-41.67	282.51	-1.63	-43.30
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987771	1	29	0.0	-43.47	283.65	-1.32	-44.79
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987772	0	29	0.0	-41.15	282.70	-0.26	-41.41
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987773	0	26	-1.0	-46.04	275.31	-0.99	-47.03
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987774	0	26	-1.0	-47.39	274.62	-0.99	-48.38
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987775	0	25	-1.0	-40.40	267.83	-2.31	-42.71
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC([N+](=O)[O-])=CS1	REAL250004987776	0	27	0.0	-61.39	275.98	-1.35	-62.74
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)N)=CC=C1[N+](=O)[O-]	REAL250004987777	0	31	-1.0	-41.26	284.81	-0.97	-42.23
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=CC=C1[N+](=O)[O-]	REAL250004987777	1	32	0.0	-43.12	288.11	-0.65	-43.77
CC1=CC(S(=O)(=O)[N-]C(=O)CON)=CC=C1[N+](=O)[O-]	REAL250004987778	0	29	-1.0	-42.87	277.33	-0.22	-43.09
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL250004987779	0	32	0.0	-40.13	288.75	0.70	-39.43
CC1=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=CC=C1[N+](=O)[O-]	REAL250004987780	0	32	-1.0	-41.56	296.73	0.06	-41.50
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=CC=C1[N+](=O)[O-]	REAL250004987781	0	31	-1.0	-38.24	284.80	-0.97	-39.21
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=CC=C1[N+](=O)[O-]	REAL250004987781	1	32	0.0	-42.90	287.73	-0.59	-43.49
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=CC=C1[N+](=O)[O-]	REAL250004987782	0	31	-1.0	-38.30	284.80	-0.97	-39.27
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=CC=C1[N+](=O)[O-]	REAL250004987782	1	32	0.0	-42.86	287.72	-0.59	-43.45
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CC=C1[N+](=O)[O-]	REAL250004987783	0	33	0.0	-58.42	298.92	0.13	-58.29
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004987784	0	37	-1.0	-45.37	310.79	-1.07	-46.44
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004987784	1	38	0.0	-45.32	311.43	-0.61	-45.93
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004987785	0	37	-1.0	-48.00	307.17	-0.67	-48.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004987785	1	38	0.0	-48.48	310.91	-0.52	-49.00
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987786	0	38	0.0	-44.36	312.31	-0.40	-44.76
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004987787	0	36	0.0	-42.47	297.85	0.18	-42.29
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987788	0	38	0.0	-43.25	311.87	-0.22	-43.47
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004987789	0	39	0.0	-39.01	314.24	0.98	-38.03
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004987790	0	37	0.0	-74.27	308.84	-0.30	-74.57
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCCC1	REAL250004987791	0	39	0.0	-49.33	309.01	0.93	-48.40
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004987792	0	37	0.0	-48.96	301.13	0.75	-48.21
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004987793	0	32	-1.0	-52.16	289.76	-1.05	-53.21
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004987794	0	34	0.0	-49.89	287.46	-0.17	-50.06
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004987795	0	37	0.0	-46.45	302.49	0.42	-46.03
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987796	0	35	-1.0	-48.46	304.01	-0.87	-49.33
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987796	1	36	0.0	-46.56	307.53	-0.71	-47.27
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987797	0	41	0.0	-44.42	333.81	0.39	-44.03
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987798	0	41	0.0	-43.17	333.81	0.39	-42.78
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004987799	0	39	0.0	-60.24	320.20	1.13	-59.11
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004987800	0	36	0.0	-58.09	291.17	-0.11	-58.20
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004987801	0	37	0.0	-73.79	302.50	0.80	-72.99
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004987802	0	35	0.0	-68.62	289.95	-1.20	-69.82
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987803	0	41	0.0	-54.13	320.13	-0.48	-54.61
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004987804	0	39	0.0	-60.11	312.94	0.31	-59.80
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004987805	0	33	0.0	-50.55	284.85	-1.54	-52.09
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004987806	0	35	0.0	-61.95	284.66	-1.43	-63.38
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004987807	0	34	0.0	-79.33	292.07	-0.84	-80.17
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004987808	0	36	0.0	-47.28	299.49	-0.53	-47.81
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004987809	0	41	0.0	-62.66	316.69	-0.02	-62.68
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004987810	0	35	-1.0	-47.40	314.41	-1.06	-48.46
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004987810	1	36	0.0	-53.13	315.55	-0.75	-53.88
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004987811	0	39	0.0	-69.40	312.75	-0.19	-69.59
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCC[NH2+]1	REAL250004987812	0	39	0.0	-45.31	307.67	1.10	-44.21
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)C1	REAL250004987813	0	36	0.0	-59.84	302.58	0.15	-59.69
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004987814	0	33	0.0	-77.20	297.03	-1.48	-78.68
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004987814	1	32	-1.0	-53.12	293.56	-1.89	-55.01
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004987815	0	32	-1.0	-47.83	284.19	-1.39	-49.22
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987816	0	36	0.0	-57.96	301.06	-1.78	-59.74
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004987817	0	36	0.0	-63.47	303.87	-0.74	-64.21
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004987818	0	37	0.0	-83.28	313.62	-0.29	-83.57
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987819	0	39	0.0	-57.35	314.24	0.61	-56.74
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004987820	0	36	0.0	-71.92	302.30	-0.66	-72.58
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004987821	0	37	0.0	-55.63	310.21	-2.44	-58.07
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004987822	0	36	0.0	-38.82	293.35	-0.79	-39.61
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004987823	0	39	0.0	-68.14	316.92	-0.39	-68.53
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004987824	0	39	0.0	-46.79	306.04	-0.32	-47.11
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004987825	0	39	0.0	-58.37	310.38	-0.57	-58.94
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004987826	0	39	0.0	-68.61	317.24	-0.08	-68.69
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004987827	0	39	0.0	-63.35	317.29	0.68	-62.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004987828	0	33	0.0	-57.90	281.61	-1.39	-59.29
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004987829	0	37	0.0	-60.07	304.05	-1.31	-61.38
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004987830	0	34	0.0	-44.25	286.86	0.16	-44.09
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004987831	0	34	0.0	-44.37	284.57	-1.58	-45.95
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004987832	0	39	0.0	-54.56	329.87	1.63	-52.93
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004987833	0	31	-1.0	-55.18	284.16	-5.40	-60.58
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004987833	1	32	0.0	-56.93	288.07	-5.16	-62.09
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004987834	0	34	0.0	-41.38	280.25	-0.07	-41.45
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004987835	0	39	0.0	-55.15	317.83	0.55	-54.60
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004987836	0	37	0.0	-39.78	290.27	1.07	-38.71
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004987837	0	37	0.0	-59.41	296.69	0.10	-59.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004987838	0	37	0.0	-47.59	303.13	0.76	-46.83
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004987839	0	33	0.0	-43.27	276.93	-0.43	-43.70
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004987840	0	36	0.0	-65.88	295.86	0.14	-65.74
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004987841	0	32	-1.0	-53.93	288.06	0.27	-53.66
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004987842	0	32	-1.0	-54.20	288.37	0.12	-54.08
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004987843	0	32	0.0	-66.82	276.27	-1.85	-68.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004987844	0	36	0.0	-60.45	295.73	0.13	-60.32
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004987845	0	34	-1.0	-44.95	283.43	-1.45	-46.40
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004987845	1	35	0.0	-46.96	288.90	-0.94	-47.90
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004987846	0	37	-1.0	-48.68	309.01	-1.11	-49.79
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004987846	1	38	0.0	-48.49	310.91	-0.52	-49.01
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004987847	0	35	0.0	-72.00	297.77	-1.06	-73.06
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004987848	0	32	-1.0	-50.38	285.39	-6.21	-56.59
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987849	0	31	-1.0	-45.39	271.65	-2.17	-47.56
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987849	1	32	0.0	-46.39	273.22	-2.04	-48.43
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004987850	0	32	-1.0	-49.98	283.70	0.46	-49.52
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987851	0	41	0.0	-46.60	325.60	1.07	-45.53
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004987852	0	41	0.0	-75.85	340.77	0.50	-75.35
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004987853	0	37	-1.0	-48.74	300.76	-0.94	-49.68
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004987854	0	35	-1.0	-47.77	292.77	-0.98	-48.75
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004987854	1	36	0.0	-53.56	297.11	-0.96	-54.52
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004987855	0	38	0.0	-73.68	319.27	-0.28	-73.96
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004987856	0	29	-1.0	-46.98	260.67	-2.09	-49.07
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004987857	0	39	0.0	-64.49	313.52	0.88	-63.61
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987858	0	32	0.0	-56.61	276.51	-0.77	-57.38
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004987859	0	34	0.0	-43.70	287.35	0.11	-43.59
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004987860	0	35	-1.0	-46.39	297.62	-0.72	-47.11
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004987860	1	36	0.0	-47.87	298.77	-0.32	-48.19
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004987861	0	32	0.0	-43.84	272.36	-1.96	-45.80
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987862	0	37	-1.0	-46.67	308.53	-0.80	-47.47
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987862	1	38	0.0	-49.25	309.73	-0.50	-49.75
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004987863	0	33	0.0	-55.49	276.98	-0.63	-56.12
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004987864	0	33	0.0	-66.44	292.62	-4.96	-71.40
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004987864	1	32	-1.0	-45.81	289.32	-5.36	-51.17
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004987865	0	38	0.0	-63.73	309.70	-2.14	-65.87
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004987866	0	36	0.0	-43.23	308.32	1.09	-42.14
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004987867	0	39	0.0	-59.04	310.36	-0.54	-59.58
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004987868	0	36	0.0	-53.32	308.19	0.79	-52.53
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004987869	0	35	0.0	-41.11	293.81	0.05	-41.06
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004987870	0	38	0.0	-53.47	315.37	0.61	-52.86
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004987871	0	33	0.0	-41.21	286.63	0.24	-40.97
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004987872	0	36	0.0	-41.32	296.28	0.23	-41.09
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987873	0	32	0.0	-43.51	271.84	-0.81	-44.32
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004987874	0	34	-1.0	-48.19	283.33	-1.54	-49.73
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004987874	1	35	0.0	-46.09	287.99	-1.25	-47.34
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004987875	0	33	0.0	-44.34	278.55	-0.66	-45.00
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004987876	0	36	0.0	-41.73	296.30	0.23	-41.50
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004987877	0	34	-1.0	-48.39	285.80	-1.26	-49.65
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004987877	1	35	0.0	-46.92	289.33	-1.10	-48.02
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987878	0	37	-1.0	-45.15	306.27	-0.76	-45.91
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987878	1	38	0.0	-47.24	306.90	-0.30	-47.54
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004987879	0	34	0.0	-70.97	290.20	0.02	-70.95
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004987880	0	36	0.0	-42.18	297.15	0.41	-41.77
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004987881	0	34	0.0	-63.33	288.36	-1.22	-64.55
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004987881	1	33	-1.0	-50.91	284.74	-2.40	-53.31
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987882	0	32	0.0	-43.15	276.64	-0.47	-43.62
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004987883	0	33	0.0	-65.98	281.57	-1.61	-67.59
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987884	0	34	-1.0	-45.39	293.15	-1.40	-46.79
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987884	1	35	0.0	-45.91	294.72	-1.27	-47.18
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004987885	0	30	-1.0	-47.08	276.61	-1.98	-49.06
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004987885	1	31	0.0	-40.84	276.77	-0.59	-41.43
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987886	0	35	-1.0	-49.30	303.37	-3.13	-52.43
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987886	1	36	0.0	-47.79	306.89	-2.98	-50.77
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987887	0	32	0.0	-43.21	272.28	-0.99	-44.20
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987888	0	37	-1.0	-45.19	315.08	-0.79	-45.98
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987888	1	38	0.0	-45.85	316.22	-0.49	-46.34
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004987889	0	39	0.0	-66.53	313.51	0.87	-65.66
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004987890	0	32	0.0	-62.06	272.60	-2.14	-64.20
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004987891	0	39	0.0	-56.45	310.02	0.38	-56.07
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004987892	0	39	0.0	-45.63	309.98	0.60	-45.03
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004987893	0	36	0.0	-53.04	296.46	-0.30	-53.34
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CC[NH2+]C1	REAL250004987894	0	39	0.0	-49.40	307.21	0.90	-48.50
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004987895	0	32	0.0	-45.10	271.93	-1.79	-46.89
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004987896	0	32	0.0	-43.91	271.93	-1.79	-45.70
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004987897	0	39	0.0	-77.45	316.91	-0.37	-77.82
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004987898	0	39	0.0	-59.08	310.38	-0.54	-59.62
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004987899	0	38	0.0	-44.04	307.46	-0.66	-44.70
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004987900	0	31	-1.0	-51.35	282.92	-0.64	-51.99
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004987901	0	32	-1.0	-47.26	276.57	-1.60	-48.86
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004987901	1	33	0.0	-52.98	278.42	-1.50	-54.48
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004987902	0	33	-1.0	-46.92	284.01	-3.37	-50.29
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250004987902	1	34	0.0	-41.39	287.00	-1.99	-43.38
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004987903	0	36	0.0	-45.56	296.28	0.13	-45.43
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004987904	0	37	0.0	-41.23	305.32	-1.42	-42.65
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004987904	1	36	-1.0	-47.24	301.83	-2.53	-49.77
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004987905	0	33	-1.0	-46.43	284.46	-3.55	-49.98
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250004987905	1	34	0.0	-41.55	287.00	-1.99	-43.54
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004987906	0	28	-1.0	-51.68	274.36	-1.58	-53.26
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004987907	0	33	0.0	-62.45	289.01	-2.34	-64.79
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004987908	0	38	0.0	-63.19	310.73	-0.65	-63.84
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004987909	0	35	0.0	-66.17	294.24	-1.12	-67.29
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004987910	0	39	0.0	-39.77	307.85	0.82	-38.95
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004987911	0	35	0.0	-41.29	287.63	-1.33	-42.62
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004987912	0	33	0.0	-79.67	296.71	-1.48	-81.15
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004987912	1	32	-1.0	-53.71	293.25	-1.88	-55.59
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004987913	0	37	0.0	-45.70	302.50	0.33	-45.37
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004987914	0	33	0.0	-55.58	283.14	-0.60	-56.18
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004987915	0	38	0.0	-62.85	308.81	-2.27	-65.12
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987916	0	31	-1.0	-48.43	270.14	-2.37	-50.80
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987916	1	32	0.0	-45.65	272.78	-1.87	-47.52
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004987917	0	36	0.0	-41.89	298.11	-0.21	-42.10
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987918	0	32	-1.0	-44.52	285.06	-4.12	-48.64
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004987919	0	37	0.0	-61.13	307.81	0.50	-60.63
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004987920	0	31	-1.0	-46.93	282.42	-2.13	-49.06
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004987921	0	38	0.0	-69.19	301.65	-0.80	-69.99
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004987922	0	37	0.0	-66.42	306.92	0.80	-65.62
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004987923	0	33	0.0	-55.06	279.54	-0.91	-55.97
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987924	0	33	0.0	-62.51	287.19	-2.44	-64.95
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987925	0	31	0.0	-45.24	282.39	0.03	-45.21
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987925	1	30	-1.0	-48.53	279.85	-1.53	-50.06
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004987926	0	32	-1.0	-47.36	288.24	-0.78	-48.14
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004987927	0	32	-1.0	-57.62	291.87	-1.48	-59.10
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987928	0	40	-1.0	-48.72	326.57	-0.27	-48.99
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987928	1	41	0.0	-45.17	330.10	-0.12	-45.29
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004987929	0	38	0.0	-42.60	315.93	0.97	-41.63
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CCC1	REAL250004987930	0	36	0.0	-47.96	294.90	0.19	-47.77
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987931	0	35	0.0	-41.70	293.96	-0.14	-41.84
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987932	0	38	0.0	-41.52	315.02	0.79	-40.73
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004987933	0	36	0.0	-39.63	303.52	0.75	-38.88
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004987934	0	37	0.0	-69.65	307.79	-0.51	-70.16
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004987935	0	39	0.0	-58.17	312.22	0.75	-57.42
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004987936	0	36	0.0	-64.96	297.27	0.18	-64.78
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004987937	0	34	0.0	-63.23	288.36	-1.21	-64.44
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004987937	1	33	-1.0	-50.67	285.19	-2.58	-53.25
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004987938	0	31	-1.0	-55.54	284.40	-0.92	-56.46
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004987939	0	36	0.0	-46.74	297.17	-0.85	-47.59
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004987940	0	37	0.0	-46.03	301.92	-1.41	-47.44
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004987940	1	36	-1.0	-46.57	296.46	-2.83	-49.40
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004987941	0	35	-1.0	-45.39	303.78	-0.67	-46.06
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004987941	1	36	0.0	-46.89	304.22	-0.31	-47.20
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004987942	0	39	0.0	-66.10	319.71	0.92	-65.18
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004987943	0	30	-1.0	-53.84	279.11	-2.77	-56.61
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987944	0	38	-1.0	-45.00	327.89	-0.23	-45.23
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987944	1	39	0.0	-46.57	329.03	0.07	-46.50
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004987945	0	34	0.0	-65.45	288.37	-1.22	-66.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004987945	1	33	-1.0	-50.88	285.17	-2.58	-53.46
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004987946	0	41	0.0	-42.73	320.43	0.01	-42.72
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004987947	0	39	0.0	-56.76	307.49	0.58	-56.18
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004987948	0	35	-1.0	-45.55	298.34	-1.07	-46.62
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004987948	1	36	0.0	-48.12	300.66	-0.54	-48.66
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987949	0	35	0.0	-57.39	294.34	-0.26	-57.65
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987950	0	35	0.0	-42.48	289.09	-0.01	-42.49
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004987951	0	33	0.0	-64.67	280.95	-1.64	-66.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004987952	0	39	0.0	-47.92	309.02	0.76	-47.16
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004987953	0	35	0.0	-63.31	288.46	-1.35	-64.66
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004987954	0	31	-1.0	-57.42	283.82	-1.61	-59.03
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004987955	0	39	0.0	-69.42	307.11	0.60	-68.82
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004987956	0	39	0.0	-42.85	317.16	0.93	-41.92
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004987957	0	39	0.0	-56.32	306.87	0.67	-55.65
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987958	0	38	0.0	-66.88	319.51	0.81	-66.07
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004987959	0	40	-1.0	-45.22	332.65	-0.28	-45.50
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004987959	1	41	0.0	-46.07	333.35	0.20	-45.87
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004987960	0	39	0.0	-63.43	317.22	-0.15	-63.58
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004987961	0	41	0.0	-41.33	320.86	-0.16	-41.49
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004987962	0	30	-1.0	-42.59	274.68	-2.15	-44.74
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004987962	1	31	0.0	-40.84	277.27	-0.79	-41.63
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004987963	0	36	0.0	-45.67	292.74	0.20	-45.47
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004987964	0	32	-1.0	-47.91	287.43	-6.06	-53.97
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004987965	0	38	-1.0	-47.91	313.81	-0.53	-48.44
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004987965	1	39	0.0	-53.24	316.51	-0.10	-53.34
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004987966	0	36	-1.0	-44.62	303.46	-2.64	-47.26
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004987966	1	37	0.0	-55.44	301.05	-2.44	-57.88
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987967	0	41	0.0	-42.89	325.04	0.16	-42.73
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004987968	0	34	0.0	-39.34	283.99	-3.22	-42.56
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004987969	0	34	-1.0	-48.61	292.82	-3.03	-51.64
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004987969	1	35	0.0	-58.03	296.20	-1.70	-59.73
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987970	0	36	0.0	-41.81	305.26	-2.84	-44.65
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004987971	0	37	0.0	-58.55	304.61	0.89	-57.66
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004987972	0	32	-1.0	-46.05	282.96	-1.63	-47.68
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004987972	1	33	0.0	-48.33	278.64	-1.39	-49.72
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004987973	0	38	-1.0	-50.49	309.20	-0.68	-51.17
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004987973	1	39	0.0	-54.43	311.27	-0.35	-54.78
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004987974	0	39	0.0	-58.63	312.77	0.14	-58.49
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)C1	REAL250004987975	0	36	-1.0	-52.08	309.02	-2.79	-54.87
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004987976	0	37	0.0	-60.71	301.27	-1.65	-62.36
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004987977	0	35	0.0	-68.37	293.87	-1.51	-69.88
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004987978	0	39	0.0	-59.53	320.61	1.02	-58.51
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987979	0	32	0.0	-43.25	272.28	-0.99	-44.24
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)CC1	REAL250004987980	0	33	0.0	-49.96	279.75	0.00	-49.96
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987981	0	37	-1.0	-48.24	313.13	-0.82	-49.06
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987981	1	38	0.0	-45.88	316.22	-0.49	-46.37
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004987982	0	31	-1.0	-49.89	283.30	-0.63	-50.52
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004987983	0	36	-1.0	-51.37	303.66	-4.52	-55.89
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004987983	1	37	0.0	-50.18	306.28	-4.33	-54.51
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004987984	0	35	-1.0	-45.26	294.98	-0.70	-45.96
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004987985	0	35	0.0	-45.16	294.24	-1.99	-47.15
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004987985	1	34	-1.0	-47.46	291.34	-3.42	-50.88
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004987986	0	36	0.0	-69.24	298.66	-1.01	-70.25
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004987987	0	31	0.0	-66.06	271.98	-0.73	-66.79
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004987988	0	34	0.0	-65.56	287.17	0.19	-65.37
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987989	0	32	-1.0	-48.15	283.38	-1.84	-49.99
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004987989	1	33	0.0	-44.15	287.53	-1.52	-45.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004987990	0	32	-1.0	-47.92	278.89	-5.12	-53.04
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004987991	0	32	-1.0	-47.92	278.89	-5.12	-53.04
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004987992	0	36	0.0	-60.44	295.73	0.13	-60.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004987993	0	37	0.0	-69.73	313.76	-0.27	-70.00
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004987994	0	33	0.0	-52.90	293.56	-1.71	-54.61
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004987994	1	32	-1.0	-49.47	289.66	-1.94	-51.41
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004987995	0	39	0.0	-51.53	310.38	0.69	-50.84
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CN=CC=C2C)C1	REAL250004987996	0	36	-1.0	-47.50	308.33	-2.65	-50.15
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004987997	0	39	0.0	-43.98	306.00	0.96	-43.02
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004987998	0	39	0.0	-60.63	317.01	0.55	-60.08
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004987999	0	33	0.0	-74.73	299.74	-1.45	-76.18
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004988000	0	36	0.0	-41.99	297.69	-0.04	-42.03
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004988001	0	36	0.0	-43.48	301.86	-0.25	-43.73
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004988002	0	39	0.0	-45.43	310.99	0.64	-44.79
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004988003	0	33	0.0	-50.23	291.89	-1.77	-52.00
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004988004	0	39	0.0	-40.75	317.15	0.91	-39.84
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004988005	0	37	-1.0	-50.12	300.13	-1.04	-51.16
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004988005	1	38	0.0	-49.81	302.61	-0.87	-50.68
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004988006	0	39	0.0	-46.04	309.63	0.73	-45.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004988007	0	36	0.0	-68.12	309.53	-2.46	-70.58
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004988008	0	37	0.0	-45.41	305.73	0.97	-44.44
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004988009	0	32	-1.0	-53.82	291.19	-1.71	-55.53
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004988010	0	37	0.0	-68.06	313.59	-0.31	-68.37
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004988011	0	36	0.0	-67.27	305.64	-0.82	-68.09
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004988012	0	39	0.0	-73.17	324.50	-0.05	-73.22
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004988013	0	36	0.0	-68.81	302.35	-0.90	-69.71
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004988014	0	36	0.0	-53.33	296.99	-1.04	-54.37
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004988015	0	39	0.0	-38.90	317.28	0.93	-37.97
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004988016	0	38	0.0	-65.17	312.69	-0.31	-65.48
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004988017	0	36	0.0	-65.01	303.18	-0.41	-65.42
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004988018	0	35	0.0	-54.39	298.20	0.08	-54.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004988019	0	39	0.0	-68.14	316.92	-0.39	-68.53
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004988020	0	35	-1.0	-47.88	302.56	-3.14	-51.02
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004988021	0	39	0.0	-56.39	316.57	0.49	-55.90
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004988022	0	39	0.0	-43.72	318.11	0.58	-43.14
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004988023	0	39	0.0	-41.88	318.25	0.67	-41.21
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004988024	0	37	0.0	-53.08	305.43	-2.21	-55.29
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004988025	0	33	-1.0	-47.16	285.48	-1.27	-48.43
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004988025	1	34	0.0	-51.65	288.74	-0.85	-52.50
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004988026	0	32	0.0	-66.31	282.74	-1.82	-68.13
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004988027	0	41	0.0	-58.19	325.45	0.50	-57.69
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004988028	0	38	-1.0	-46.59	311.12	-0.24	-46.83
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004988028	1	39	0.0	-50.73	311.90	0.02	-50.71
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004988029	0	32	-1.0	-57.02	289.67	-2.05	-59.07
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004988030	0	39	0.0	-66.58	317.19	-0.51	-67.09
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004988031	0	39	0.0	-41.90	318.27	0.64	-41.26
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004988032	0	37	0.0	-66.69	310.50	-2.60	-69.29
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004988033	0	36	0.0	-53.98	311.00	0.63	-53.35
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004988034	0	39	0.0	-51.77	313.91	0.69	-51.08
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004988035	0	40	-1.0	-49.79	319.83	-0.18	-49.97
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004988035	1	41	0.0	-43.78	322.58	0.11	-43.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004988036	0	39	0.0	-68.80	316.91	-0.38	-69.18
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004988037	0	29	-1.0	-50.85	264.20	-1.71	-52.56
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004988038	0	31	-1.0	-52.29	288.18	-2.82	-55.11
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004988038	1	32	0.0	-82.62	291.64	-2.42	-85.04
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004988039	0	36	0.0	-57.35	296.40	-0.83	-58.18
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004988040	0	34	0.0	-69.55	293.85	-0.92	-70.47
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004988041	0	29	-1.0	-49.73	264.46	-1.55	-51.28
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250004988042	0	32	-1.0	-49.69	286.01	-1.82	-51.51
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004988043	0	41	0.0	-43.25	329.03	0.29	-42.96
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004988044	0	37	0.0	-47.13	302.19	-0.50	-47.63
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004988044	1	36	-1.0	-46.24	299.56	-2.01	-48.25
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004988045	0	33	0.0	-68.70	295.90	-3.54	-72.24
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004988045	1	33	0.0	-84.95	295.80	-3.52	-88.47
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004988045	1	32	-1.0	-46.63	291.99	-3.77	-50.40
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004988046	0	39	0.0	-40.19	314.24	0.98	-39.21
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004988047	0	32	-1.0	-46.29	284.10	-3.88	-50.17
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004988048	0	38	0.0	-41.59	304.12	-0.37	-41.96
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004988049	0	38	0.0	-42.76	304.53	-0.38	-43.14
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004988050	0	39	0.0	-40.16	314.27	0.98	-39.18
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004988051	0	37	0.0	-47.33	309.23	0.33	-47.00
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004988052	0	41	0.0	-44.43	329.46	0.12	-44.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004988053	0	39	0.0	-66.35	313.95	0.69	-65.66
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004988054	0	32	-1.0	-51.56	279.92	-0.80	-52.36
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004988055	0	37	0.0	-65.87	307.13	0.46	-65.41
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004988056	0	37	0.0	-45.19	297.27	-2.61	-47.80
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004988057	0	35	0.0	-44.20	290.38	-0.99	-45.19
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004988058	0	35	0.0	-43.02	290.38	-0.99	-44.01
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004988059	0	36	0.0	-52.91	298.27	-1.06	-53.97
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004988060	0	35	0.0	-74.05	299.79	-3.22	-77.27
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004988061	0	28	-1.0	-43.97	256.96	-2.86	-46.83
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004988062	0	35	-1.0	-46.52	306.40	-3.08	-49.60
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004988063	0	34	-1.0	-48.44	291.63	-1.60	-50.04
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC=C1C	REAL250004988063	1	35	0.0	-45.95	294.72	-1.27	-47.22
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004988064	0	39	0.0	-56.16	311.90	0.51	-55.65
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004988065	0	35	0.0	-59.36	298.62	-1.31	-60.67
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004988066	0	36	0.0	-52.04	298.55	-0.59	-52.63
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004988067	0	30	0.0	-64.36	265.13	-1.89	-66.25
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004988068	0	37	0.0	-57.00	303.78	-0.52	-57.52
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004988069	0	37	0.0	-71.35	303.51	0.35	-71.00
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004988070	0	37	0.0	-67.50	309.03	-2.50	-70.00
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004988071	0	37	0.0	-69.98	302.02	0.84	-69.14
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004988072	0	36	0.0	-65.68	300.79	-1.08	-66.76
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004988073	0	37	0.0	-69.67	312.65	-0.18	-69.85
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004988074	0	39	0.0	-56.02	310.75	0.43	-55.59
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004988075	0	39	0.0	-63.12	321.34	-0.44	-63.56
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004988076	0	37	0.0	-54.82	300.03	0.38	-54.44
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004988077	0	37	0.0	-56.19	307.71	0.54	-55.65
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004988078	0	34	0.0	-75.94	292.57	-0.89	-76.83
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004988079	0	34	0.0	-59.36	287.34	-0.02	-59.38
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004988080	0	36	-1.0	-46.44	298.55	-2.62	-49.06
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004988080	1	37	0.0	-40.59	301.77	-1.31	-41.90
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004988081	0	37	0.0	-42.77	300.29	0.46	-42.31
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004988082	0	36	0.0	-57.51	298.30	0.04	-57.47
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=N1	REAL250004988083	0	37	0.0	-39.21	314.14	-2.12	-41.33
COC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=N1	REAL250004988084	0	35	0.0	-45.30	304.13	-2.64	-47.94
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988085	0	36	-1.0	-41.71	322.71	-3.30	-45.01
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988085	1	37	0.0	-44.32	323.84	-3.01	-47.33
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=N1	REAL250004988086	0	37	0.0	-54.34	309.83	-2.54	-56.88
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=N1	REAL250004988087	0	36	0.0	-65.44	306.70	-3.67	-69.11
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=N1	REAL250004988088	0	34	0.0	-47.00	301.14	-3.82	-50.82
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=N1	REAL250004988089	0	36	0.0	-58.90	301.41	-3.90	-62.80
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=N1	REAL250004988090	0	35	0.0	-74.95	308.81	-3.30	-78.25
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=N1	REAL250004988091	0	37	0.0	-43.86	315.67	-2.84	-46.70
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)N=C2)C1	REAL250004988092	0	37	0.0	-57.50	318.89	-2.14	-59.64
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=N1	REAL250004988093	0	37	0.0	-58.28	319.62	-3.03	-61.31
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=N1	REAL250004988094	0	37	0.0	-67.73	319.05	-3.13	-70.86
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=N1	REAL250004988095	0	37	0.0	-37.81	309.67	-3.09	-40.90
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=N1	REAL250004988096	0	34	0.0	-55.47	297.92	-3.68	-59.15
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=N1	REAL250004988097	0	35	0.0	-42.69	299.51	-2.46	-45.15
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=N1	REAL250004988098	0	35	0.0	-40.81	298.32	-2.52	-43.33
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=N1	REAL250004988099	0	34	0.0	-40.14	293.69	-2.90	-43.04
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=N1	REAL250004988100	0	37	0.0	-62.73	312.59	-2.33	-65.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=N1	REAL250004988101	0	33	0.0	-63.48	293.02	-4.32	-67.80
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=N1	REAL250004988102	0	37	0.0	-57.57	312.49	-2.34	-59.91
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=N1	REAL250004988103	0	29	-1.0	-44.64	267.78	-5.47	-50.11
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=N1	REAL250004988103	1	30	0.0	-44.82	271.08	-5.14	-49.96
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)C=N1	REAL250004988104	0	35	-1.0	-45.58	301.28	-4.05	-49.63
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=N1	REAL250004988104	1	36	0.0	-43.59	304.33	-3.73	-47.32
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=N1	REAL250004988105	0	36	0.0	-68.44	314.52	-3.53	-71.97
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988106	0	32	-1.0	-44.90	286.44	-4.67	-49.57
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988106	1	33	0.0	-43.06	289.53	-4.33	-47.39
COC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=N1	REAL250004988107	0	27	-1.0	-46.13	260.30	-4.71	-50.84
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988108	0	30	0.0	-41.69	271.71	-3.79	-45.48
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)C=N1	REAL250004988109	0	36	-1.0	-44.01	309.52	-3.46	-47.47
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=N1	REAL250004988109	1	37	0.0	-47.94	313.43	-3.25	-51.19
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=N1	REAL250004988110	0	30	-1.0	-44.76	277.02	-4.54	-49.30
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988111	0	33	0.0	-53.29	293.26	-3.24	-56.53
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=N1	REAL250004988112	0	35	0.0	-40.69	303.75	-2.26	-42.95
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)C=N1	REAL250004988113	0	36	-1.0	-46.07	313.22	-3.13	-49.20
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=N1	REAL250004988113	1	37	0.0	-45.02	315.52	-2.78	-47.80
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=N1	REAL250004988114	0	33	0.0	-42.03	288.67	-4.26	-46.29
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=N1	REAL250004988115	0	34	0.0	-55.46	294.73	-3.13	-58.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=N1	REAL250004988116	0	37	0.0	-40.23	325.06	-1.38	-41.61
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=N1	REAL250004988117	0	37	0.0	-49.93	324.93	-1.67	-51.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=N1	REAL250004988118	0	36	0.0	-38.23	310.56	-2.43	-40.66
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=N1	REAL250004988119	0	34	0.0	-38.15	303.38	-2.23	-40.38
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=N1	REAL250004988120	0	29	-1.0	-41.48	267.76	-5.47	-46.95
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=N1	REAL250004988120	1	30	0.0	-44.81	271.08	-5.14	-49.95
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=N1	REAL250004988121	0	37	0.0	-38.79	312.60	-2.07	-40.86
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988122	0	33	0.0	-40.47	288.58	-3.28	-43.75
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C=N1	REAL250004988123	0	35	-1.0	-42.39	303.63	-4.02	-46.41
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=N1	REAL250004988123	1	36	0.0	-43.52	305.64	-3.40	-46.92
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=N1	REAL250004988124	0	34	0.0	-40.94	294.86	-2.96	-43.90
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=N1	REAL250004988125	0	37	0.0	-39.14	313.06	-2.14	-41.28
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=N1	REAL250004988126	0	29	-1.0	-44.45	267.47	-5.40	-49.85
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=N1	REAL250004988126	1	30	0.0	-44.49	270.68	-5.08	-49.57
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C=N1	REAL250004988127	0	35	-1.0	-42.28	303.25	-4.03	-46.31
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=N1	REAL250004988127	1	36	0.0	-43.28	305.64	-3.41	-46.69
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=N1	REAL250004988128	0	35	0.0	-66.88	306.33	-2.30	-69.18
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=N1	REAL250004988129	0	37	0.0	-38.10	314.12	-2.01	-40.11
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988130	0	33	0.0	-40.15	293.39	-2.94	-43.09
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250004988131	0	34	0.0	-63.60	297.85	-3.91	-67.51
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988132	0	35	-1.0	-44.97	307.95	-3.90	-48.87
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988132	1	36	0.0	-43.51	311.03	-3.57	-47.08
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988133	0	33	0.0	-40.49	288.59	-3.29	-43.78
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=N1	REAL250004988134	0	33	0.0	-59.17	288.92	-4.43	-63.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=N1	REAL250004988135	0	37	0.0	-53.80	313.14	-2.60	-56.40
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=N1	REAL250004988136	0	33	0.0	-41.70	288.66	-4.26	-45.96
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=N1	REAL250004988137	0	33	0.0	-41.99	288.67	-4.26	-46.25
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=N1	REAL250004988138	0	33	-1.0	-43.48	293.30	-4.07	-47.55
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=N1	REAL250004988138	1	34	0.0	-47.24	295.21	-3.76	-51.00
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=N1	REAL250004988139	0	37	0.0	-42.72	313.02	-2.34	-45.06
COC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=N1	REAL250004988140	0	34	0.0	-59.75	305.32	-4.64	-64.39
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=N1	REAL250004988141	0	36	0.0	-61.84	310.99	-3.59	-65.43
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=N1	REAL250004988142	0	36	0.0	-40.12	303.88	-3.64	-43.76
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988143	0	32	-1.0	-44.84	286.45	-4.67	-49.51
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988143	1	33	0.0	-43.25	289.52	-4.33	-47.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=N1	REAL250004988144	0	37	0.0	-40.09	314.43	-2.51	-42.60
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988145	0	33	-1.0	-41.19	301.37	-6.41	-47.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=N1	REAL250004988146	0	34	0.0	-52.63	296.28	-3.38	-56.01
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)C=N1	REAL250004988147	0	34	0.0	-61.79	301.63	-4.84	-66.63
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988148	0	32	0.0	-42.16	299.14	-2.44	-44.60
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988148	1	31	-1.0	-45.05	296.16	-3.82	-48.87
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)N=C2)CCC1	REAL250004988149	0	37	0.0	-44.32	311.14	-2.07	-46.39
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988150	0	36	0.0	-38.76	310.28	-2.45	-41.21
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=N1	REAL250004988151	0	37	0.0	-36.77	322.01	-1.73	-38.50
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=N1	REAL250004988152	0	37	0.0	-61.54	314.03	-2.29	-63.83
COC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=N1	REAL250004988153	0	37	0.0	-43.04	313.49	-3.14	-46.18
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)C=N1	REAL250004988154	0	36	-1.0	-41.80	320.00	-3.09	-44.89
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=N1	REAL250004988154	1	37	0.0	-42.42	322.63	-2.83	-45.25
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)C=N1	REAL250004988155	0	36	-1.0	-42.31	314.86	-3.37	-45.68
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=N1	REAL250004988155	1	37	0.0	-44.45	317.42	-2.99	-47.44
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988156	0	36	0.0	-54.05	310.66	-2.56	-56.61
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988157	0	36	0.0	-39.98	307.45	-2.55	-42.53
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=N1	REAL250004988158	0	34	0.0	-62.38	297.25	-3.94	-66.32
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=N1	REAL250004988159	0	36	0.0	-60.18	305.20	-3.82	-64.00
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=N1	REAL250004988160	0	37	0.0	-42.25	309.52	-2.27	-44.52
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=N1	REAL250004988161	0	33	-1.0	-45.59	293.91	-3.72	-49.31
COC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=N1	REAL250004988161	1	34	0.0	-43.75	300.22	-3.45	-47.20
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=N1	REAL250004988162	0	36	0.0	-65.12	310.20	-3.81	-68.93
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988163	0	33	0.0	-40.49	288.59	-3.29	-43.78
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC)N=C2)CC1	REAL250004988164	0	34	0.0	-45.94	301.49	-2.80	-48.74
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)C=N1	REAL250004988165	0	36	-1.0	-41.96	311.28	-3.00	-44.96
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=N1	REAL250004988166	0	37	0.0	-66.10	314.95	-3.32	-69.42
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=N1	REAL250004988167	0	32	0.0	-62.17	288.73	-3.20	-65.37
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=N1	REAL250004988168	0	35	0.0	-60.99	303.92	-2.28	-63.27
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988169	0	33	-1.0	-41.55	301.71	-4.12	-45.67
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988169	1	34	0.0	-40.78	303.85	-3.81	-44.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=N1	REAL250004988170	0	33	-1.0	-47.53	293.70	-7.65	-55.18
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=N1	REAL250004988171	0	33	-1.0	-47.53	293.70	-7.65	-55.18
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=N1	REAL250004988172	0	37	0.0	-57.12	312.47	-2.34	-59.46
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=N1	REAL250004988173	0	37	0.0	-40.09	314.42	-2.51	-42.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=N1	REAL250004988174	0	37	0.0	-40.00	318.61	-2.72	-42.72
COC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=N1	REAL250004988175	0	37	0.0	-63.30	321.96	-3.12	-66.42
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=N1	REAL250004988176	0	37	0.0	-67.04	318.66	-3.20	-70.24
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=N1	REAL250004988177	0	37	0.0	-50.39	313.84	-3.38	-53.77
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=N1	REAL250004988178	0	37	0.0	-60.69	319.91	-2.88	-63.57
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988179	0	36	0.0	-51.04	314.94	-2.39	-53.43
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)C=N1	REAL250004988180	0	34	-1.0	-43.60	302.04	-3.59	-47.19
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=N1	REAL250004988180	1	35	0.0	-46.54	305.49	-3.33	-49.87
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=N1	REAL250004988181	0	33	0.0	-63.48	299.49	-4.28	-67.76
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988182	0	37	0.0	-50.76	327.74	-1.84	-52.60
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=N1	REAL250004988183	0	30	-1.0	-47.37	280.50	-4.00	-51.37
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=N1	REAL250004988184	0	37	0.0	-59.47	315.71	-3.37	-62.84
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=N1	REAL250004988185	0	35	0.0	-64.84	310.12	-3.21	-68.05
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=N1	REAL250004988186	0	30	-1.0	-45.98	281.19	-4.01	-49.99
COC1=CC=C(S(=O)(=O)[N-]C(=O)CCCON)C=N1	REAL250004988187	0	33	-1.0	-46.00	302.75	-4.29	-50.29
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988188	0	33	-1.0	-41.17	301.36	-6.41	-47.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)C=N1	REAL250004988189	0	33	-1.0	-47.70	296.67	-3.27	-50.97
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988190	0	36	0.0	-40.74	307.12	-3.46	-44.20
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988191	0	36	0.0	-41.08	307.12	-3.46	-44.54
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=N1	REAL250004988192	0	37	0.0	-57.16	313.32	-3.26	-60.42
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=N1	REAL250004988193	0	29	-1.0	-38.89	274.25	-5.33	-44.22
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988194	0	35	-1.0	-41.81	309.88	-3.87	-45.68
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC)N=C1	REAL250004988194	1	36	0.0	-43.68	311.02	-3.57	-47.25
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=N1	REAL250004988195	0	37	0.0	-44.32	314.85	-2.88	-47.20
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=N1	REAL250004988196	0	31	0.0	-60.55	281.86	-4.36	-64.91
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=N1	REAL250004988197	0	37	0.0	-63.70	317.07	-3.39	-67.09
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=N1	REAL250004988198	0	35	0.0	-72.40	308.88	-3.18	-75.58
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=N1	REAL250004988199	0	35	0.0	-56.06	304.09	-2.48	-58.54
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=N1	REAL250004988200	0	37	0.0	-54.80	315.05	-2.42	-57.22
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988201	0	34	-1.0	-43.62	300.96	-0.70	-44.32
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988201	1	35	0.0	-41.39	304.34	-0.36	-41.75
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988202	0	34	-1.0	-40.55	302.98	-0.65	-41.20
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988202	1	35	0.0	-42.82	303.10	-0.11	-42.93
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988203	0	35	0.0	-39.08	304.50	-0.02	-39.10
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988204	0	33	0.0	-36.74	289.76	0.63	-36.11
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988205	0	35	0.0	-39.05	304.50	-0.02	-39.07
O=C([N-]S(=O)(=O)CCC(F)(F)F)C12CC(C1)C[NH2+]2	REAL250004988206	0	31	0.0	-45.30	280.07	0.07	-45.23
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988207	0	32	-1.0	-43.46	296.63	-0.63	-44.09
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988207	1	33	0.0	-42.74	299.72	-0.30	-43.04
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988208	0	33	0.0	-52.49	285.72	0.15	-52.34
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988209	0	32	0.0	-63.81	282.57	-1.00	-64.81
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004988210	0	30	0.0	-45.15	277.02	-1.13	-46.28
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988211	0	32	0.0	-57.10	277.28	-1.22	-58.32
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004988212	0	31	0.0	-74.68	284.71	-0.57	-75.25
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988213	0	33	0.0	-42.17	291.56	-0.14	-42.31
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004988214	0	33	0.0	-55.79	294.77	0.57	-55.22
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988215	0	33	0.0	-65.16	295.08	-1.68	-66.84
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004988216	0	33	0.0	-55.26	295.68	-0.42	-55.68
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004988217	0	33	0.0	-66.52	294.94	-0.42	-66.94
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988218	0	33	0.0	-37.00	285.57	-0.40	-37.40
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988219	0	30	0.0	-53.37	273.79	-1.03	-54.40
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004988220	0	31	0.0	-40.88	275.56	0.20	-40.68
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988221	0	31	0.0	-44.25	276.69	-1.28	-45.53
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004988222	0	31	0.0	-41.02	274.14	0.11	-40.91
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CCC[NH2+]1	REAL250004988223	0	30	0.0	-38.45	270.26	-0.18	-38.63
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC[NH2+]CC1	REAL250004988224	0	33	0.0	-61.41	288.49	0.39	-61.02
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=C1	REAL250004988225	0	29	-1.0	-49.10	280.69	0.51	-48.59
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C=C1	REAL250004988226	0	29	-1.0	-49.68	280.56	0.53	-49.15
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988227	0	29	0.0	-61.86	268.90	-1.62	-63.48
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CCC[NH2+]C1	REAL250004988228	0	33	0.0	-56.91	288.35	0.35	-56.56
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988229	0	31	-1.0	-40.16	280.39	-0.98	-41.14
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988229	1	32	0.0	-41.56	281.52	-0.68	-42.24
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988230	0	34	-1.0	-43.62	300.96	-0.70	-44.32
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988230	1	35	0.0	-41.29	304.06	-0.37	-41.66
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988231	0	32	0.0	-67.07	290.40	-0.83	-67.90
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988232	0	29	-1.0	-43.61	280.06	-5.82	-49.43
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988233	0	28	-1.0	-43.66	262.33	-1.96	-45.62
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988233	1	29	0.0	-41.56	265.41	-1.62	-43.18
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988234	0	29	-1.0	-45.32	275.96	0.81	-44.51
NOCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988235	0	23	-1.0	-45.17	236.18	-2.13	-47.30
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988236	0	34	-1.0	-43.69	292.95	-0.52	-44.21
NC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCCC1	REAL250004988237	0	32	-1.0	-45.70	285.28	-0.74	-46.44
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCCC1	REAL250004988237	1	33	0.0	-48.47	289.30	-0.55	-49.02
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988238	0	35	0.0	-68.96	311.89	-0.05	-69.01
NC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004988239	0	26	-1.0	-43.77	252.90	-1.83	-45.60
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988240	0	29	0.0	-51.72	269.14	-0.53	-52.25
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004988241	0	31	0.0	-39.22	279.59	0.45	-38.77
CC(N)(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CC1	REAL250004988242	0	32	-1.0	-42.29	289.07	-0.35	-42.64
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CC1	REAL250004988242	1	33	0.0	-45.21	291.39	-0.07	-45.28
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988243	0	29	0.0	-39.90	264.55	-1.59	-41.49
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988244	0	34	-1.0	-41.87	301.16	-0.55	-42.42
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988244	1	35	0.0	-44.92	302.09	-0.30	-45.22
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CC[NH2+]C1	REAL250004988245	0	30	0.0	-50.99	269.64	-0.40	-51.39
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988246	0	30	0.0	-62.17	284.81	-4.55	-66.72
NCC(=O)NCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988246	1	29	-1.0	-41.52	281.51	-4.95	-46.47
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988247	0	33	0.0	-38.61	300.94	1.32	-37.29
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988248	0	33	0.0	-48.49	300.81	1.03	-47.46
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988249	0	32	0.0	-36.73	286.43	0.28	-36.45
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988250	0	35	0.0	-48.53	307.99	0.85	-47.68
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988251	0	30	0.0	-36.59	279.25	0.47	-36.12
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@H]1CCCC[NH2+]1	REAL250004988252	0	33	0.0	-37.05	288.47	0.66	-36.39
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988253	0	29	0.0	-38.98	264.47	-0.56	-39.54
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988254	0	31	-1.0	-40.71	279.50	-1.31	-42.02
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988254	1	32	0.0	-41.97	280.62	-1.02	-42.99
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1CCC[NH2+]1	REAL250004988255	0	30	0.0	-38.59	269.57	-0.19	-38.78
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1CCCC[NH2+]1	REAL250004988256	0	33	0.0	-37.12	288.45	0.65	-36.47
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988257	0	31	-1.0	-40.12	280.43	-0.99	-41.11
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988257	1	32	0.0	-42.03	280.21	-1.02	-43.05
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988258	0	34	-1.0	-43.39	296.43	-0.36	-43.75
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988258	1	35	0.0	-41.83	299.53	-0.05	-41.88
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004988259	0	31	0.0	-66.12	282.39	0.43	-65.69
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988260	0	33	0.0	-36.30	290.01	0.69	-35.61
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1C[NH2+]CCO1	REAL250004988261	0	31	0.0	-60.10	280.55	-0.92	-61.02
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CNCCO1	REAL250004988261	1	30	-1.0	-46.43	277.38	-2.28	-48.71
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988262	0	29	0.0	-38.54	269.27	-0.24	-38.78
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004988263	0	30	0.0	-61.81	273.78	-1.20	-63.01
CCCC(N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988264	0	31	-1.0	-43.56	283.82	-1.19	-44.75
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988264	1	32	0.0	-41.88	286.91	-0.86	-42.74
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CSCN1	REAL250004988265	0	27	-1.0	-39.04	268.06	-1.78	-40.82
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1CSC[NH2+]1	REAL250004988265	1	28	0.0	-38.23	271.35	-0.38	-38.61
COCCC(N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988266	0	32	-1.0	-41.29	297.95	-2.87	-44.16
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988266	1	33	0.0	-44.11	299.08	-2.56	-46.67
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988267	0	29	0.0	-38.95	264.48	-0.57	-39.52
CCCCC(N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988268	0	34	-1.0	-40.35	307.27	-0.38	-40.73
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988268	1	35	0.0	-41.88	308.41	-0.08	-41.96
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988269	0	29	0.0	-57.43	264.80	-1.73	-59.16
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC[NH2+]C1	REAL250004988270	0	33	0.0	-51.95	289.02	0.10	-51.85
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988271	0	29	0.0	-39.87	264.55	-1.59	-41.46
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988272	0	29	0.0	-39.90	264.55	-1.59	-41.49
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988273	0	35	0.0	-37.51	296.74	-0.16	-37.67
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C=N1	REAL250004988274	0	28	-1.0	-46.76	275.55	-0.39	-47.15
NC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCC1	REAL250004988275	0	29	-1.0	-42.37	269.18	-1.36	-43.73
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCC1	REAL250004988275	1	30	0.0	-47.53	271.13	-1.08	-48.61
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1COCCN1	REAL250004988276	0	30	-1.0	-42.52	277.35	-3.08	-45.60
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCC[NH2+]1	REAL250004988277	0	33	0.0	-43.35	288.49	0.56	-42.79
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1COCCN1	REAL250004988278	0	30	-1.0	-42.52	277.34	-3.08	-45.60
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988279	0	30	0.0	-58.45	281.20	-2.06	-60.51
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988280	0	35	0.0	-58.93	303.26	-0.44	-59.37
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988281	0	32	0.0	-60.74	286.87	-0.88	-61.62
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988282	0	32	0.0	-55.50	279.46	-1.33	-56.83
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1(F)CC[NH2+]C1	REAL250004988283	0	30	0.0	-53.21	276.41	-0.36	-53.57
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988284	0	28	-1.0	-40.39	264.28	-1.93	-42.32
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988284	1	29	0.0	-41.58	265.41	-1.62	-43.20
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CC1	REAL250004988285	0	33	0.0	-37.93	290.31	0.16	-37.77
COCC(N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988286	0	29	-1.0	-39.83	277.25	-3.70	-43.53
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988287	0	28	-1.0	-42.33	274.61	-1.70	-44.03
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988288	0	35	0.0	-64.35	293.84	-0.48	-64.83
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C[NH2+]C1	REAL250004988289	0	30	0.0	-50.96	272.15	-0.69	-51.65
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988290	0	30	0.0	-59.06	279.83	-2.31	-61.37
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988291	0	28	0.0	-40.52	275.02	0.26	-40.26
C#CCNCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988291	1	27	-1.0	-43.77	272.04	-1.11	-44.88
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988292	0	35	0.0	-37.99	308.56	1.20	-36.79
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCC1	REAL250004988293	0	33	0.0	-44.79	287.02	0.64	-44.15
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988294	0	32	0.0	-37.18	286.15	0.28	-36.90
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988295	0	35	0.0	-36.86	307.64	1.04	-35.82
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988296	0	33	0.0	-35.18	296.14	1.00	-34.18
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988297	0	33	0.0	-60.15	289.91	0.39	-59.76
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1C[NH2+]CCO1	REAL250004988298	0	31	0.0	-60.12	280.55	-0.92	-61.04
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1CNCCO1	REAL250004988298	1	30	-1.0	-46.55	277.37	-2.28	-48.83
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=N1	REAL250004988299	0	28	-1.0	-50.87	276.59	-0.50	-51.37
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCC1	REAL250004988300	0	33	0.0	-40.43	288.14	-0.54	-40.97
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988301	0	32	-1.0	-40.33	296.40	-0.43	-40.76
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988301	1	33	0.0	-41.66	296.85	-0.07	-41.73
NC1=CN=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C=N1	REAL250004988302	0	27	-1.0	-49.34	271.30	-2.37	-51.71
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@H]1C[NH2+]CCO1	REAL250004988303	0	31	0.0	-60.14	280.55	-0.92	-61.06
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@H]1CNCCO1	REAL250004988303	1	30	-1.0	-46.52	277.37	-2.28	-48.80
NC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CCC1	REAL250004988304	0	32	-1.0	-43.76	290.27	-0.63	-44.39
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CCC1	REAL250004988304	1	33	0.0	-42.45	293.31	-0.28	-42.73
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988305	0	32	0.0	-52.51	286.54	0.15	-52.36
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988306	0	32	0.0	-37.87	282.09	0.20	-37.67
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004988307	0	30	0.0	-61.81	273.77	-1.20	-63.01
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988308	0	32	0.0	-58.40	281.08	-1.09	-59.49
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)N=C1	REAL250004988309	0	28	-1.0	-52.33	276.45	-1.36	-53.69
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988310	0	35	0.0	-62.06	312.14	1.05	-61.01
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1CSCN1	REAL250004988311	0	27	-1.0	-38.32	266.88	-1.74	-40.06
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@@H]1CSC[NH2+]1	REAL250004988311	1	28	0.0	-37.25	271.56	-0.34	-37.59
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988312	0	33	0.0	-40.44	285.41	0.44	-40.00
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988313	0	29	-1.0	-45.13	277.59	-5.80	-50.93
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988314	0	31	0.0	-37.45	276.66	-3.02	-40.47
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988315	0	33	0.0	-37.84	297.45	-2.46	-40.30
NC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CC1	REAL250004988316	0	29	-1.0	-40.90	271.38	-0.99	-41.89
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CC1	REAL250004988316	1	30	0.0	-41.78	276.11	-0.73	-42.51
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988317	0	32	0.0	-63.51	286.07	-1.10	-64.61
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988318	0	29	0.0	-38.95	264.47	-0.57	-39.52
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004988319	0	30	0.0	-45.68	277.38	-0.08	-45.76
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988320	0	34	-1.0	-40.33	307.27	-0.38	-40.71
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988320	1	35	0.0	-41.90	308.41	-0.08	-41.98
NC1=CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)=CC=N1	REAL250004988321	0	28	-1.0	-45.43	275.92	-0.38	-45.81
CC1(C(N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004988322	0	32	-1.0	-44.25	291.39	-0.90	-45.15
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004988323	0	33	0.0	-64.48	290.87	-0.60	-65.08
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CC[NH2+]C1	REAL250004988324	0	28	0.0	-61.97	264.60	-0.47	-62.44
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1=CCC[NH2+]C1	REAL250004988325	0	31	0.0	-61.13	279.80	0.42	-60.71
C=CCC(N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988326	0	29	-1.0	-40.10	277.56	-1.41	-41.51
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988326	1	30	0.0	-39.27	279.72	-1.11	-40.38
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988327	0	29	-1.0	-44.41	273.38	-5.08	-49.49
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988328	0	29	-1.0	-44.41	273.38	-5.08	-49.49
O=C([N-]S(=O)(=O)CCC(F)(F)F)[C@H]1CCC[NH2+]C1	REAL250004988329	0	33	0.0	-56.94	288.35	0.36	-56.58
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988330	0	30	0.0	-70.20	291.93	-1.04	-71.24
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CC1	REAL250004988331	0	33	0.0	-37.97	290.30	0.16	-37.81
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1CC1	REAL250004988332	0	33	0.0	-37.97	290.80	0.14	-37.83
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988333	0	34	-1.0	-41.90	293.92	-0.75	-42.65
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988333	1	35	0.0	-44.90	294.80	-0.48	-45.38
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988334	0	33	0.0	-63.18	302.15	-2.22	-65.40
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988335	0	33	0.0	-62.68	297.83	-0.41	-63.09
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C1	REAL250004988336	0	33	0.0	-65.37	294.54	-0.49	-65.86
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CCC1	REAL250004988337	0	33	0.0	-49.92	289.72	-0.67	-50.59
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988338	0	35	0.0	-59.65	305.32	-0.07	-59.72
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC1	REAL250004988339	0	33	0.0	-59.88	295.80	-0.17	-60.05
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988340	0	32	0.0	-49.57	290.82	0.32	-49.25
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988341	0	32	-1.0	-42.80	294.75	-2.74	-45.54
NC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC=CC1	REAL250004988342	0	30	-1.0	-42.52	277.93	-0.87	-43.39
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC=CC1	REAL250004988342	1	31	0.0	-47.05	281.36	-0.62	-47.67
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988343	0	29	0.0	-62.57	275.37	-1.57	-64.14
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988344	0	33	0.0	-49.23	303.62	0.87	-48.36
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988345	0	26	-1.0	-46.55	256.39	-1.41	-47.96
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988346	0	33	0.0	-56.72	291.25	-0.69	-57.41
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C[C@@H]12	REAL250004988347	0	31	0.0	-63.66	286.01	-0.48	-64.14
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988348	0	26	-1.0	-45.23	257.09	-1.43	-46.66
NOCCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988349	0	29	-1.0	-44.67	278.63	-1.58	-46.25
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988350	0	29	-1.0	-41.77	276.74	-3.63	-45.40
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988351	0	35	0.0	-38.83	299.65	-0.27	-39.10
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988352	0	35	0.0	-37.53	297.15	-0.18	-37.71
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988353	0	29	-1.0	-47.01	272.55	-0.68	-47.69
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988354	0	32	0.0	-38.94	283.00	-0.79	-39.73
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988355	0	32	0.0	-38.91	283.00	-0.79	-39.70
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988356	0	33	0.0	-47.49	290.65	-0.66	-48.15
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988357	0	25	-1.0	-37.66	250.13	-2.62	-40.28
CCOCC(N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988358	0	32	-1.0	-39.94	299.10	-2.72	-42.66
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988359	0	31	-1.0	-40.35	285.77	-1.16	-41.51
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988359	1	32	0.0	-41.89	286.91	-0.86	-42.75
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988360	0	32	0.0	-63.78	287.00	-1.01	-64.79
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988361	0	33	0.0	-44.94	290.72	-0.17	-45.11
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250004988362	0	27	0.0	-59.25	257.75	-1.65	-60.90
CC1(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)CC([NH3+])C1	REAL250004988363	0	33	0.0	-63.17	292.33	-0.70	-63.87
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C[C@H]12	REAL250004988364	0	31	0.0	-71.58	284.76	-0.45	-72.03
O=C([N-]S(=O)(=O)CCC(F)(F)F)C1C=CC[NH2+]C1	REAL250004988365	0	31	0.0	-54.28	279.97	0.23	-54.05
CC1CC(C(=O)[N-]S(=O)(=O)CCC(F)(F)F)C[NH2+]1	REAL250004988366	0	33	0.0	-54.01	290.96	0.30	-53.71
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988367	0	42	0.0	-54.80	324.16	1.53	-53.27
CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CCOCC2)CC1	REAL250004988368	0	41	0.0	-42.02	317.89	-0.16	-42.18
CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CCCCC2)CC1	REAL250004988369	0	43	0.0	-42.51	329.93	2.12	-40.39
CC1(S(=O)(=O)[N-]C(=O)C2CC3CC([NH3+])C3C2)CC1	REAL250004988370	0	38	0.0	-70.66	304.18	1.01	-69.65
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)CC1	REAL250004988371	0	37	0.0	-38.66	295.09	1.88	-36.78
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)CC1	REAL250004988372	0	35	0.0	-73.95	289.47	0.60	-73.35
CC1(S(=O)(=O)[N-]C(=O)C2(N)CC3CCC2CC3)CC1	REAL250004988373	0	40	-1.0	-54.21	307.49	1.14	-53.07
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3CCC2CC3)CC1	REAL250004988373	1	41	0.0	-52.12	310.13	1.48	-50.64
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCCC1	REAL250004988374	0	37	0.0	-49.88	292.06	1.74	-48.14
CC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=CC=C2F)CC1	REAL250004988375	0	33	-1.0	-53.21	293.96	0.88	-52.33
CC1(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)CC1	REAL250004988376	0	35	0.0	-46.11	284.16	1.38	-44.73
CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C(N)=N1	REAL250004988377	0	30	-1.0	-54.39	270.60	-0.12	-54.51
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC[NH2+]C1	REAL250004988378	0	41	0.0	-47.16	321.47	1.08	-46.08
CC1(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)CC1	REAL250004988379	0	35	0.0	-48.41	283.70	1.20	-47.21
CC1(S(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)CC1	REAL250004988380	0	38	0.0	-67.10	300.67	2.12	-64.98
CC1(S(=O)(=O)[N-]C(=O)C2CC23CCC([NH3+])CC3)CC1	REAL250004988381	0	41	0.0	-78.82	327.29	1.83	-76.99
CC1(S(=O)(=O)[N-]C(=O)C(N)CC2=NC=CS2)CC1	REAL250004988382	0	32	-1.0	-47.52	298.12	-1.34	-48.86
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988383	0	39	0.0	-42.42	314.65	1.28	-41.14
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988384	0	39	0.0	-48.14	327.11	0.54	-47.60
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])S2)CC1	REAL250004988385	0	31	0.0	-83.97	286.67	0.29	-83.68
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988386	0	39	0.0	-42.34	314.65	1.28	-41.06
CC1(S(=O)(=O)[N-]C(=O)C(C#N)C2CC[NH2+]CC2)CC1	REAL250004988387	0	38	0.0	-64.17	312.43	1.72	-62.45
CC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)CC1	REAL250004988388	0	37	0.0	-60.98	301.48	1.88	-59.10
CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCC[NH2+]C1	REAL250004988389	0	43	0.0	-70.68	329.73	2.69	-67.99
CC(CC(=O)[N-]S(=O)(=O)C1(C)CC1)C1CC[NH2+]CC1	REAL250004988390	0	43	0.0	-73.13	329.91	2.72	-70.41
CC([NH3+])C1=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CS1	REAL250004988391	0	33	0.0	-83.06	300.93	-1.25	-84.31
CC(N)C1=NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CS1	REAL250004988391	1	32	-1.0	-55.59	297.65	-1.59	-57.18
CC1(S(=O)(=O)[N-]C(=O)CC2CSCC[NH2+]2)CC1	REAL250004988392	0	35	0.0	-40.56	294.70	1.63	-38.93
CC1(S(=O)(=O)[N-]C(=O)CC2CC3CCC(C2)[NH2+]3)CC1	REAL250004988393	0	41	0.0	-67.03	299.60	1.89	-65.14
CC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)CC1	REAL250004988394	0	35	0.0	-74.66	283.37	1.74	-72.92
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CCCCCC2)CC1	REAL250004988395	0	42	-1.0	-51.89	320.42	1.75	-50.14
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCCCC2)CC1	REAL250004988395	1	43	0.0	-46.88	322.32	1.77	-45.11
CC1(S(=O)(=O)[N-]C(=O)CC2CNC3=CC=CC=C32)CC1	REAL250004988396	0	37	-1.0	-49.03	313.54	2.74	-46.29
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988397	0	39	0.0	-51.06	301.40	0.29	-50.77
CC1(S(=O)(=O)[N-]C(=O)C2CCCCC2(C)[NH3+])CC1	REAL250004988398	0	40	0.0	-41.76	302.05	0.97	-40.79
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CC[NH2+]CC3=N2)CC1	REAL250004988399	0	37	0.0	-84.75	311.27	1.32	-83.43
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCNCC3=N2)CC1	REAL250004988399	1	36	-1.0	-57.22	308.11	-0.07	-57.29
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)CC1	REAL250004988400	0	37	0.0	-59.32	294.20	1.04	-58.28
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988401	0	36	-1.0	-48.22	321.25	0.20	-48.02
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988401	1	37	0.0	-38.74	321.96	0.55	-38.19
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2N)CC1	REAL250004988402	0	36	-1.0	-49.79	309.73	2.52	-47.27
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CC([NH3+])CC3=C2)CC1	REAL250004988403	0	38	0.0	-92.84	318.45	2.35	-90.49
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC[NH2+]CC1	REAL250004988404	0	41	0.0	-56.78	321.48	0.84	-55.94
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC[NH2+]C1	REAL250004988405	0	38	0.0	-55.86	309.31	0.22	-55.64
CC1(S(=O)(=O)[N-]C(=O)C(N)CCCCC#N)CC1	REAL250004988406	0	36	-1.0	-55.41	314.81	0.63	-54.78
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N)CC1	REAL250004988406	1	37	0.0	-56.86	317.92	0.96	-55.90
CN1CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)NCC1=O	REAL250004988407	0	34	-1.0	-46.71	291.54	-2.23	-48.94
CC(C)C(C(=O)[N-]S(=O)(=O)C1(C)CC1)C(C)[NH3+]	REAL250004988408	0	39	0.0	-63.89	298.09	1.10	-62.79
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988409	0	42	0.0	-40.66	309.31	1.30	-39.36
CC1(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)CC1	REAL250004988410	0	33	-1.0	-51.60	293.31	-0.15	-51.75
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)CC1	REAL250004988410	1	34	0.0	-51.59	296.42	0.18	-51.41
CC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)CC1	REAL250004988411	0	37	0.0	-68.85	293.75	0.51	-68.34
CC1(S(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)CC1	REAL250004988412	0	38	0.0	-50.47	306.75	2.23	-48.24
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC[NH2+]1	REAL250004988413	0	37	0.0	-46.87	292.50	2.24	-44.63
C[NH2+]CCC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988414	0	40	0.0	-47.47	329.42	3.67	-43.80
CC1(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)CC1	REAL250004988415	0	31	0.0	-78.97	278.30	-0.70	-79.67
CC1(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)CC1	REAL250004988415	1	30	-1.0	-54.57	274.83	-1.11	-55.68
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C3CC[NH2+]C3)=NN2)CC1	REAL250004988416	0	38	0.0	-67.93	318.42	0.05	-67.88
CC1(S(=O)(=O)[N-]C(=O)C2=NNC(C3CC[NH2+]C3)=C2)CC1	REAL250004988416	1	38	0.0	-87.67	319.59	0.25	-87.42
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988417	0	30	-1.0	-50.00	262.35	-0.77	-50.77
CC1(S(=O)(=O)[N-]C(=O)CCSCCC[NH3+])CC1	REAL250004988418	0	37	0.0	-77.12	323.75	1.07	-76.05
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988419	0	34	0.0	-70.56	283.73	-1.12	-71.68
CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)CC1	REAL250004988420	0	35	0.0	-85.17	294.48	0.66	-84.51
CC1(S(=O)(=O)[N-]C(=O)C2(N)CC3(CCC3)C2)CC1	REAL250004988421	0	37	-1.0	-49.76	306.64	1.03	-48.73
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)CC1	REAL250004988421	1	38	0.0	-50.26	306.08	1.35	-48.91
CC1(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)CC1	REAL250004988422	0	36	0.0	-84.02	305.91	2.33	-81.69
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988423	0	42	0.0	-50.48	320.75	1.09	-49.39
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988424	0	37	0.0	-57.78	295.00	1.55	-56.23
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C2CC[NH2+]CC2)CC1	REAL250004988425	0	41	0.0	-74.30	329.01	3.05	-71.25
CC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)CC1	REAL250004988426	0	34	0.0	-54.24	282.84	0.84	-53.40
CC1(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])CC1	REAL250004988427	0	35	0.0	-55.07	291.20	-1.67	-56.74
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988428	0	36	-1.0	-48.54	307.51	-1.40	-49.94
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250004988429	0	37	0.0	-69.22	297.74	0.55	-68.67
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250004988430	0	37	0.0	-46.75	286.87	0.53	-46.22
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250004988431	0	37	0.0	-58.11	291.21	0.33	-57.78
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCCC[C@H]2[NH3+])CC1	REAL250004988432	0	40	0.0	-47.50	303.76	1.13	-46.37
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250004988433	0	37	0.0	-70.36	298.60	0.62	-69.74
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)CC[NH2+]1	REAL250004988434	0	37	0.0	-64.65	298.12	1.62	-63.03
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=C2CCN3)CC1	REAL250004988435	0	33	-1.0	-52.75	287.53	1.51	-51.24
CC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)CC1	REAL250004988436	0	36	0.0	-36.95	286.04	1.96	-34.99
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)CC1	REAL250004988437	0	38	0.0	-39.99	310.60	2.50	-37.49
COC1=CC=CC(NCC(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004988438	0	37	-1.0	-49.54	319.00	1.35	-48.19
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)N1CCNCC1=O	REAL250004988439	0	37	-1.0	-64.08	305.63	-0.37	-64.45
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)N1C=C(N)C=N1	REAL250004988440	0	36	-1.0	-58.59	308.96	0.22	-58.37
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)N1C=CC(N)=N1	REAL250004988441	0	36	-1.0	-60.73	308.71	1.22	-59.51
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCOCC3)CC1	REAL250004988442	0	39	0.0	-48.22	299.62	0.07	-48.15
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)CC1	REAL250004988443	0	38	0.0	-47.83	303.36	1.61	-46.22
CC1(S(=O)(=O)[N-]C(=O)C2CNCCS2(=O)=O)CC1	REAL250004988444	0	33	-1.0	-63.97	292.26	-3.55	-67.52
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988445	0	38	0.0	-50.80	309.78	0.04	-50.76
CC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])CC1	REAL250004988446	0	35	0.0	-65.37	284.40	-0.50	-65.87
CC1=CC=CC2=C1CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)N2	REAL250004988447	0	37	-1.0	-52.17	315.52	2.96	-49.21
CC1(S(=O)(=O)[N-]C(=O)C=CC2CCC[NH2+]C2)CC1	REAL250004988448	0	38	0.0	-73.21	311.96	2.25	-70.96
CC1(S(=O)(=O)[N-]C(=O)[C@@]23C[NH2+]C[C@@H]2CCO3)CC1	REAL250004988449	0	36	0.0	-62.60	293.32	-0.55	-63.15
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCOC2)CC1	REAL250004988450	0	38	0.0	-58.57	293.14	-0.33	-58.90
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988451	0	30	-1.0	-48.47	280.83	-0.35	-48.82
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)OC(C[NH3+])=C1	REAL250004988452	0	34	0.0	-82.08	295.88	-0.05	-82.13
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)OC(CN)=C1	REAL250004988452	1	33	-1.0	-56.21	292.42	-0.46	-56.67
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)C[NH2+]CCO1	REAL250004988453	0	39	0.0	-49.51	315.95	-1.11	-50.62
COCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CNCCO1	REAL250004988453	1	38	-1.0	-50.53	312.90	-2.46	-52.99
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988454	0	34	0.0	-46.83	287.01	-0.74	-47.57
CC1(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)CC1	REAL250004988455	0	37	0.0	-53.95	311.14	2.39	-51.56
CC1(S(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)CC1	REAL250004988456	0	38	0.0	-60.19	308.73	2.21	-57.98
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCOCC1	REAL250004988457	0	41	0.0	-59.69	301.31	0.24	-59.45
CC1(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)CC1	REAL250004988458	0	29	-1.0	-56.89	265.43	-4.65	-61.54
CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)CC1	REAL250004988458	1	30	0.0	-56.64	268.89	-4.25	-60.89
CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)CC1	REAL250004988459	0	31	0.0	-59.26	273.89	-0.39	-59.65
CC1(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)CC1	REAL250004988460	0	38	0.0	-58.65	298.94	1.84	-56.81
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988461	0	38	0.0	-55.14	312.88	2.13	-53.01
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250004988462	0	40	0.0	-69.39	304.81	1.06	-68.33
CN1N=CC(N)=C1CCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988463	0	36	-1.0	-48.99	313.59	0.03	-48.96
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988464	0	37	0.0	-55.09	298.85	1.46	-53.63
CC1(S(=O)(=O)[N-]C(=O)C2=NN(CCC[NH3+])C=C2)CC1	REAL250004988465	0	37	0.0	-91.42	320.34	-0.17	-91.59
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)C[NH2+]CC3C#N)CC1	REAL250004988466	0	39	0.0	-89.77	323.83	1.94	-87.83
CC1(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)CC1	REAL250004988467	0	35	0.0	-73.55	285.42	1.70	-71.85
CC1(S(=O)(=O)[N-]C(=O)C2=NN3CCCC([NH3+])C3=C2)CC1	REAL250004988468	0	38	0.0	-84.42	317.85	-0.28	-84.70
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)CC1	REAL250004988469	0	35	0.0	-60.50	277.55	0.98	-59.52
CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)CC1	REAL250004988470	0	35	0.0	-48.82	284.01	1.69	-47.13
CC1(S(=O)(=O)[N-]C(=O)C2=CSC(CC[NH3+])=N2)CC1	REAL250004988471	0	33	0.0	-88.00	302.82	-1.16	-89.16
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)CC1	REAL250004988472	0	30	-1.0	-56.45	269.33	1.05	-55.40
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)CC1	REAL250004988473	0	30	-1.0	-57.09	269.21	1.06	-56.03
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)CC1	REAL250004988474	0	34	0.0	-88.56	295.06	1.22	-87.34
CC1(S(=O)(=O)[N-]C(=O)[C@H](N)CC2=CC=CC=C2)CC1	REAL250004988475	0	36	-1.0	-47.64	312.72	1.60	-46.04
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)CC1	REAL250004988476	0	30	-1.0	-51.93	264.53	1.34	-50.59
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC3=CC=CC=C3CN2)CC1	REAL250004988477	0	37	-1.0	-51.60	312.83	1.92	-49.68
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC3=CC=CC=C3C[NH2+]2)CC1	REAL250004988477	1	38	0.0	-40.41	315.24	3.27	-37.14
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988478	0	39	0.0	-41.69	310.68	1.93	-39.76
CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)C2=CC=CC=C2)CC1	REAL250004988479	0	33	-1.0	-49.45	288.94	0.81	-48.64
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC2=CC=CC=C2)CC1	REAL250004988480	0	40	0.0	-43.32	331.01	2.74	-40.58
CC1(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])CC1	REAL250004988481	0	39	0.0	-77.24	322.04	1.26	-75.98
CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2=CC=CC=C2)CC1	REAL250004988482	0	37	0.0	-41.17	309.81	1.99	-39.18
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)CC1	REAL250004988483	0	34	0.0	-78.07	295.06	1.21	-76.86
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1N	REAL250004988484	0	33	-1.0	-56.97	287.10	1.81	-55.16
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=C1N	REAL250004988485	0	33	-1.0	-58.08	286.99	1.83	-56.25
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=C2)CC1	REAL250004988486	0	33	-1.0	-52.18	291.71	1.63	-50.55
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(N)=C2)CC1	REAL250004988487	0	33	-1.0	-52.35	291.71	1.62	-50.73
CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)CC1	REAL250004988488	0	37	0.0	-64.73	294.79	1.60	-63.13
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3NCCC3=C2)CC1	REAL250004988489	0	34	-1.0	-57.56	294.21	2.37	-55.19
CC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)CC1	REAL250004988490	0	38	0.0	-66.87	303.94	2.22	-64.65
CC1(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)CC1	REAL250004988491	0	36	0.0	-64.25	290.54	-1.24	-65.49
CC1(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)CC1	REAL250004988492	0	37	0.0	-60.63	291.21	0.36	-60.27
CC1(S(=O)(=O)[N-]C(=O)CNC2=CC=CC=C2)CC1	REAL250004988493	0	33	-1.0	-47.57	289.51	2.05	-45.52
COC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC[NH2+]CC1	REAL250004988494	0	38	0.0	-52.91	296.03	-0.32	-53.23
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988495	0	33	-1.0	-51.09	295.71	-0.20	-51.29
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988495	1	34	0.0	-48.41	298.80	0.13	-48.28
CC1(S(=O)(=O)[N-]C(=O)[C@H](N)C2=CC=CC=C2)CC1	REAL250004988496	0	33	-1.0	-49.42	288.96	0.80	-48.62
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988497	0	33	-1.0	-51.07	295.71	-0.20	-51.27
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988497	1	34	0.0	-48.39	298.79	0.13	-48.26
CC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]C2)CC1	REAL250004988498	0	40	0.0	-68.89	317.22	2.33	-66.56
CC1(S(=O)(=O)[N-]C(=O)C2NCCC3=CC=CC=C32)CC1	REAL250004988499	0	37	-1.0	-52.57	307.69	2.13	-50.44
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC3=CC=CC=C32)CC1	REAL250004988499	1	38	0.0	-43.20	309.33	3.83	-39.37
CC1(S(=O)(=O)[N-]C(=O)C(N)CC2=CC=CC=C2)CC1	REAL250004988500	0	36	-1.0	-47.67	312.72	1.60	-46.07
CC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]CC2)CC1	REAL250004988501	0	40	0.0	-72.43	317.22	2.34	-70.09
CC1(S(=O)(=O)[N-]C(=O)COC2CCC[NH2+]C2)CC1	REAL250004988502	0	38	0.0	-71.57	311.37	1.25	-70.32
CC1(S(=O)(=O)[N-]C(=O)C2CSCN2)CC1	REAL250004988503	0	28	-1.0	-46.79	255.59	-1.29	-48.08
CC1(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CC1	REAL250004988503	1	29	0.0	-39.59	258.04	0.17	-39.42
COCCC(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988504	0	33	-1.0	-51.28	284.65	-2.37	-53.65
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988504	1	34	0.0	-47.63	287.73	-2.04	-49.67
CC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=CC=C2)CC1	REAL250004988505	0	33	-1.0	-49.48	288.94	0.81	-48.67
CC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)CC1	REAL250004988506	0	37	0.0	-51.15	294.73	1.58	-49.57
CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])C2=CC=CC=C2)CC1	REAL250004988507	0	37	0.0	-60.76	311.09	1.61	-59.15
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)CC1	REAL250004988508	0	37	0.0	-54.80	290.87	1.28	-53.52
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)CC1	REAL250004988509	0	37	0.0	-44.35	290.82	1.51	-42.84
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC[NH2+]C1	REAL250004988510	0	37	0.0	-52.14	292.17	1.93	-50.21
CC1(S(=O)(=O)[N-]C(=O)C2=CC(N)=CC=C2Cl)CC1	REAL250004988511	0	30	-1.0	-55.46	281.85	1.52	-53.94
CC1(S(=O)(=O)[N-]C(=O)CCC([NH3+])C2=CC=CC=C2)CC1	REAL250004988512	0	40	0.0	-66.57	332.10	2.70	-63.87
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(N)=C2)CC1	REAL250004988513	0	30	-1.0	-50.59	274.77	1.15	-49.44
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)CC1	REAL250004988514	0	37	0.0	-78.68	297.75	0.56	-78.12
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)CC1	REAL250004988515	0	37	0.0	-60.65	291.21	0.37	-60.28
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)CC1	REAL250004988516	0	29	-1.0	-53.19	264.20	0.13	-53.06
CC1(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)CC1	REAL250004988517	0	35	0.0	-40.75	286.16	-0.52	-41.27
CC1(S(=O)(=O)[N-]C(=O)CC2COCCN2)CC1	REAL250004988517	1	34	-1.0	-52.20	285.60	-1.62	-53.82
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N)S2)CC1	REAL250004988518	0	26	-1.0	-53.81	255.63	-0.80	-54.61
CC1(S(=O)(=O)[N-]C(=O)C2=CSC(CN)=N2)CC1	REAL250004988519	0	29	-1.0	-57.91	277.84	-2.31	-60.22
CC1(S(=O)(=O)[N-]C(=O)C2=CSC(C[NH3+])=N2)CC1	REAL250004988519	1	30	0.0	-82.52	281.31	-1.91	-84.43
CC1(S(=O)(=O)[N-]C(=O)CNCC(F)(F)F)CC1	REAL250004988520	0	29	-1.0	-48.55	273.68	-0.61	-49.16
CC1(S(=O)(=O)[N-]C(=O)C2(N)CC3=CC=CC=C3C2)CC1	REAL250004988521	0	37	-1.0	-52.32	313.19	1.93	-50.39
COC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988522	0	37	-1.0	-52.58	316.72	0.22	-52.36
CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CCS(C)(=O)=O)CC1	REAL250004988523	0	35	-1.0	-63.30	314.61	-3.89	-67.19
CC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC2=CC=CC=C2)CC1	REAL250004988524	0	40	0.0	-43.41	331.03	2.73	-40.68
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)SC(N)=N1	REAL250004988525	0	29	-1.0	-53.22	272.70	-0.22	-53.44
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988526	0	37	0.0	-43.80	316.39	0.97	-42.83
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2Cl)CC1	REAL250004988527	0	30	-1.0	-56.12	281.72	1.52	-54.60
C=CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC[NH2+]1	REAL250004988528	0	38	0.0	-48.85	308.43	2.39	-46.46
CC1(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CCCCC2)CC1	REAL250004988529	0	43	0.0	-52.19	317.19	1.63	-50.56
CC1(S(=O)(=O)[N-]C(=O)CN2CCNCC2=O)CC1	REAL250004988530	0	34	-1.0	-60.74	292.37	-1.72	-62.46
CC1(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)CC1	REAL250004988531	0	37	0.0	-39.55	289.14	1.58	-37.97
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2O)CC1	REAL250004988532	0	31	-1.0	-58.52	277.97	-0.56	-59.08
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2CCCN3)CC1	REAL250004988533	0	37	-1.0	-57.30	306.65	3.09	-54.21
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)CC1	REAL250004988534	0	31	0.0	-81.89	277.99	-0.70	-82.59
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)CC1	REAL250004988534	1	30	-1.0	-53.98	274.52	-1.10	-55.08
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC3=CC=CC=C32)CC1	REAL250004988535	0	38	0.0	-60.73	306.08	3.33	-57.40
CC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)CC1	REAL250004988536	0	35	0.0	-47.40	283.76	1.11	-46.29
CC1(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CC1	REAL250004988537	0	31	0.0	-57.99	265.55	0.20	-57.79
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988538	0	36	0.0	-62.17	290.03	-1.56	-63.73
CC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CCCO2)CC1	REAL250004988539	0	38	0.0	-42.94	313.99	0.63	-42.31
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988540	0	40	0.0	-62.57	327.82	-2.02	-64.59
CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])CC2=CC=CC=C2)CC1	REAL250004988541	0	40	0.0	-43.43	331.03	2.73	-40.70
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2N)CC1	REAL250004988542	0	30	-1.0	-46.51	270.40	1.40	-45.11
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C([NH3+])C1=CC=CC=C1	REAL250004988543	0	40	0.0	-40.14	320.80	2.48	-37.66
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CC[NH2+]CC3=C2)CC1	REAL250004988544	0	38	0.0	-80.41	315.21	3.26	-77.15
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2CC[NH2+]C3)CC1	REAL250004988545	0	38	0.0	-72.09	309.60	3.19	-68.90
CC1(S(=O)(=O)[N-]C(=O)C(N)CC2CCCCC2)CC1	REAL250004988546	0	42	-1.0	-50.64	330.13	1.98	-48.66
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CCCCC2)CC1	REAL250004988546	1	43	0.0	-45.11	334.61	2.05	-43.06
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988547	0	36	-1.0	-51.04	299.33	1.74	-49.30
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004988548	0	36	-1.0	-49.93	310.38	1.48	-48.45
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)CC1	REAL250004988549	0	35	0.0	-60.39	289.09	1.27	-59.12
CC1(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)CC1	REAL250004988550	0	29	-1.0	-44.63	265.27	-1.15	-45.78
CC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)CC1	REAL250004988551	0	35	0.0	-56.84	289.16	1.44	-55.40
CC1(S(=O)(=O)[N-]C(=O)CCC2=CN=C(N)S2)CC1	REAL250004988552	0	32	-1.0	-50.24	298.07	0.74	-49.50
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC2(F)F)CC1	REAL250004988553	0	34	0.0	-72.48	286.21	0.99	-71.49
CC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)CC1	REAL250004988554	0	38	0.0	-47.81	309.95	2.52	-45.29
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)CC1	REAL250004988555	0	32	0.0	-70.78	285.39	-1.59	-72.37
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(CN)N=C2)CC1	REAL250004988555	1	31	-1.0	-47.64	281.93	-1.99	-49.63
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988556	0	30	-1.0	-49.91	266.36	-0.13	-50.04
CN1N=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1N	REAL250004988557	0	30	-1.0	-60.34	272.71	-0.52	-60.86
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988558	0	33	-1.0	-54.98	285.32	1.66	-53.32
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988559	0	42	0.0	-42.23	302.11	2.74	-39.49
CNC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CN(C)N=C1	REAL250004988560	0	36	-1.0	-54.13	315.79	-0.61	-54.74
C[NH2+]C(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CN(C)N=C1	REAL250004988560	1	37	0.0	-45.90	314.97	0.63	-45.27
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988561	0	38	0.0	-62.63	308.93	-0.14	-62.77
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988562	0	38	-1.0	-47.21	309.86	0.52	-46.69
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988562	1	39	0.0	-44.72	311.37	0.83	-43.89
CC1(S(=O)(=O)[N-]C(=O)C(N)CC2=NC=CC=N2)CC1	REAL250004988563	0	34	-1.0	-54.62	301.24	-1.23	-55.85
CC1(S(=O)(=O)[N-]C(=O)C(N)C2=CSC=N2)CC1	REAL250004988564	0	29	-1.0	-56.23	276.59	-2.28	-58.51
CC1(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)CC1	REAL250004988565	0	35	0.0	-70.53	289.07	0.17	-70.36
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988566	0	37	0.0	-43.34	287.27	1.63	-41.71
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)CC1	REAL250004988567	0	33	0.0	-85.94	294.61	-2.40	-88.34
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)CC1	REAL250004988568	0	29	-1.0	-57.82	265.24	0.02	-57.80
CC1(S(=O)(=O)[N-]C(=O)CC2[NH2+]CC3=CC=CC=C32)CC1	REAL250004988569	0	38	0.0	-39.81	316.54	3.18	-36.63
COC1=CC=CC(C(N)C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004988570	0	37	-1.0	-52.90	318.44	0.10	-52.80
CC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)CC1	REAL250004988571	0	35	0.0	-45.69	283.20	-0.65	-46.34
CC1(S(=O)(=O)[N-]C(=O)C2(C)CNCCO2)CC1	REAL250004988571	1	34	-1.0	-51.95	282.11	-1.94	-53.89
CC1(S(=O)(=O)[N-]C(=O)C2CNC3=CC=CC=C32)CC1	REAL250004988572	0	34	-1.0	-53.12	293.65	2.05	-51.07
CC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)CC1	REAL250004988573	0	37	0.0	-67.03	300.99	1.68	-65.35
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C[NH2+]CC3=C2)CC1	REAL250004988574	0	35	0.0	-83.08	298.15	2.49	-80.59
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)CC1	REAL250004988575	0	28	-1.0	-55.96	259.95	-1.84	-57.80
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988576	0	36	-1.0	-46.65	308.74	0.71	-45.94
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988576	1	37	0.0	-45.05	309.87	1.01	-44.04
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988577	0	39	0.0	-40.76	301.71	0.74	-40.02
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)CC1	REAL250004988578	0	37	0.0	-55.75	288.27	1.40	-54.35
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2N)CC1	REAL250004988579	0	33	-1.0	-50.49	288.33	1.72	-48.77
CC1(S(=O)(=O)[N-]C(=O)COCC2CCC[NH2+]C2)CC1	REAL250004988580	0	41	0.0	-75.37	332.78	1.95	-73.42
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCNC3=C2)CC1	REAL250004988581	0	34	-1.0	-57.95	294.22	2.35	-55.60
CC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)CC1	REAL250004988582	0	37	0.0	-49.62	289.89	1.68	-47.94
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)CC1	REAL250004988583	0	29	-1.0	-59.22	265.10	-0.84	-60.06
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])CC1	REAL250004988584	0	34	0.0	-43.52	286.50	1.26	-42.26
CC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)CC1	REAL250004988585	0	37	0.0	-70.04	287.94	1.66	-68.38
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988586	0	37	0.0	-45.34	290.90	1.46	-43.88
CC1(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)CC1	REAL250004988587	0	37	0.0	-55.67	288.16	1.44	-54.23
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)CC1	REAL250004988588	0	33	0.0	-69.68	290.39	-0.63	-70.31
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(CN)=C2)CC1	REAL250004988588	1	32	-1.0	-50.94	286.93	-1.04	-51.98
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CCC[NH3+])N=N2)CC1	REAL250004988589	0	36	0.0	-85.59	316.11	-1.64	-87.23
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004988590	0	37	0.0	-85.41	312.76	1.93	-83.48
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2CCN3)CC1	REAL250004988591	0	34	-1.0	-56.33	292.17	2.31	-54.02
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=N2)CC1	REAL250004988592	0	32	-1.0	-58.22	285.18	0.01	-58.21
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004988593	0	33	-1.0	-56.50	289.24	1.97	-54.53
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988594	0	38	-1.0	-50.44	311.54	0.63	-49.81
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988594	1	39	0.0	-45.54	314.62	0.96	-44.58
CC1(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])CC1	REAL250004988595	0	37	0.0	-56.74	293.78	0.41	-56.33
CC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2[NH2+]C3)CC1	REAL250004988596	0	38	0.0	-62.19	293.53	1.72	-60.47
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988597	0	39	0.0	-40.83	301.71	0.74	-40.09
CC1(S(=O)(=O)[N-]C(=O)CC2CC(C)(C)C[NH2+]2)CC1	REAL250004988598	0	40	0.0	-40.27	318.99	2.19	-38.08
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)CC1	REAL250004988599	0	28	-1.0	-50.55	257.35	-1.14	-51.69
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CC1	REAL250004988599	1	29	0.0	-40.26	260.21	0.18	-40.08
CC1(S(=O)(=O)[N-]C(=O)C2(C3CC[NH2+]CC3)CC2)CC1	REAL250004988600	0	41	0.0	-59.41	322.65	2.98	-56.43
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988601	0	36	-1.0	-48.87	292.92	0.31	-48.56
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988601	1	37	0.0	-53.00	297.77	0.65	-52.35
CC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC2(C)C)CC1	REAL250004988602	0	39	-1.0	-52.42	307.48	0.84	-51.58
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2(C)C)CC1	REAL250004988602	1	40	0.0	-52.77	306.85	1.35	-51.42
CC1(S(=O)(=O)[N-]C(=O)C2NOC3CCCC32)CC1	REAL250004988603	0	35	-1.0	-50.20	285.27	0.13	-50.07
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CCOC2)CC1	REAL250004988604	0	34	-1.0	-45.95	284.59	-1.86	-47.81
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)CC1	REAL250004988604	1	35	0.0	-46.00	288.94	-1.67	-47.67
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3(F)F)C[NH2+]2)CC1	REAL250004988605	0	35	0.0	-46.72	303.95	1.77	-44.95
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988606	0	39	0.0	-41.98	306.31	0.88	-41.10
CC1(S(=O)(=O)[N-]C(=O)CC[C@@H]2CCCC[NH2+]2)CC1	REAL250004988607	0	40	0.0	-59.25	317.29	2.59	-56.66
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC[NH3+])C=C2)CC1	REAL250004988608	0	37	0.0	-90.98	316.57	2.00	-88.98
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988609	0	35	-1.0	-51.04	308.39	-0.60	-51.64
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988609	1	36	0.0	-55.15	309.52	-0.30	-55.45
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988610	0	32	-1.0	-48.62	284.00	-1.38	-50.00
CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCCC2)CC1	REAL250004988611	0	40	0.0	-64.94	316.85	1.40	-63.54
CC1(S(=O)(=O)[N-]C(=O)C2NCCC3=C2C=CO3)CC1	REAL250004988612	0	34	-1.0	-53.29	292.73	0.01	-53.28
CC1(S(=O)(=O)[N-]C(=O)C2C3NCCOC32)CC1	REAL250004988613	0	32	-1.0	-50.46	273.86	-2.06	-52.52
CC1(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)CC1	REAL250004988613	1	33	0.0	-43.70	265.27	-0.48	-44.18
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988614	0	34	0.0	-41.13	286.10	-1.94	-43.07
CC1(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)CC1	REAL250004988615	0	35	0.0	-58.43	285.38	1.61	-56.82
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988616	0	36	0.0	-44.25	304.80	-0.22	-44.47
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988617	0	36	-1.0	-52.09	290.03	0.25	-51.84
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988617	1	37	0.0	-52.27	291.36	0.47	-51.80
CC1=NSC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1N	REAL250004988618	0	29	-1.0	-49.91	270.98	-0.58	-50.49
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988619	0	37	0.0	-60.55	293.61	1.08	-59.47
COC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C2(C)CC2)C=C1	REAL250004988620	0	37	-1.0	-49.20	318.47	0.10	-49.10
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988621	0	33	0.0	-44.02	282.85	-2.30	-46.32
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988621	1	32	-1.0	-44.68	279.38	-2.69	-47.37
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC2(C)C)CC1	REAL250004988622	0	40	0.0	-62.58	302.17	1.63	-60.95
CC1(S(=O)(=O)[N-]C(=O)C2=C3CC([NH3+])CCN3N=C2)CC1	REAL250004988623	0	38	0.0	-78.33	316.60	-0.28	-78.61
CC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)CC1	REAL250004988624	0	33	0.0	-77.08	290.08	-0.61	-77.69
CC1(S(=O)(=O)[N-]C(=O)C2=COC([C@@H]3CCC[NH2+]3)=N2)CC1	REAL250004988625	0	37	0.0	-71.96	317.54	-1.41	-73.37
CC1(S(=O)(=O)[N-]C(=O)C2=COC([C@@H]3CCCN3)=N2)CC1	REAL250004988625	1	36	-1.0	-55.67	314.90	-2.72	-58.39
CC1(S(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F)CC1	REAL250004988626	0	29	-1.0	-42.85	269.64	-0.84	-43.69
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)SC(CN)=N1	REAL250004988627	0	32	-1.0	-51.90	295.30	-1.50	-53.40
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)SC(C[NH3+])=N1	REAL250004988627	1	33	0.0	-79.24	298.75	-1.09	-80.33
CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])C2CCOC2)CC1	REAL250004988628	0	38	0.0	-55.40	300.68	-0.57	-55.97
CC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCCC[NH2+]2)CC1	REAL250004988629	0	40	0.0	-59.21	317.29	2.58	-56.63
CC1(S(=O)(=O)[N-]C(=O)C2(N)CCC(C)(C)C2)CC1	REAL250004988630	0	39	-1.0	-51.23	306.96	0.63	-50.60
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)(C)C2)CC1	REAL250004988630	1	40	0.0	-53.08	315.69	1.06	-52.02
CC1(S(=O)(=O)[N-]C(=O)C2CCC3C(N2)C3(F)F)CC1	REAL250004988631	0	34	-1.0	-51.67	291.50	0.70	-50.97
CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)OC3)CC1	REAL250004988632	0	36	0.0	-76.21	301.84	-1.38	-77.59
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988633	0	34	-1.0	-46.72	289.80	-1.88	-48.60
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988633	1	35	0.0	-56.69	293.20	-1.59	-58.28
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2C[NH3+])CC1	REAL250004988634	0	40	0.0	-59.32	304.93	1.02	-58.30
CC1(S(=O)(=O)[N-]C(=O)C(F)C2CCC[NH2+]CC2)CC1	REAL250004988635	0	40	0.0	-73.80	314.79	1.94	-71.86
CC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])C2CCC2)CC1	REAL250004988636	0	40	0.0	-54.15	315.04	1.54	-52.61
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C(F)F)CC1	REAL250004988637	0	34	0.0	-63.97	289.87	0.95	-63.02
CC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)CC1	REAL250004988638	0	35	0.0	-76.96	289.84	-0.73	-77.69
CC1(S(=O)(=O)[N-]C(=O)C2=C3C[NH2+]CCN3C=N2)CC1	REAL250004988639	0	35	0.0	-75.45	295.43	1.47	-73.98
CC1(S(=O)(=O)[N-]C(=O)C2=C3CNCCN3C=N2)CC1	REAL250004988639	1	34	-1.0	-63.11	292.42	0.14	-62.97
CC1(S(=O)(=O)[N-]C(=O)[C@H](N)CC2=CC=CC=N2)CC1	REAL250004988640	0	35	-1.0	-50.60	305.95	0.22	-50.38
CC1=CC=CN=C1CC(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988641	0	38	-1.0	-53.18	323.36	0.37	-52.81
CC1(S(=O)(=O)[N-]C(=O)C(N)CCC2=CC=NC=C2)CC1	REAL250004988642	0	38	-1.0	-48.39	329.21	0.62	-47.77
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCC3)CC1	REAL250004988643	0	38	0.0	-60.98	301.02	1.72	-59.26
CC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)CC1	REAL250004988644	0	37	0.0	-60.24	301.45	1.96	-58.28
CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCOCC2)CC1	REAL250004988645	0	41	0.0	-68.10	317.93	-0.68	-68.78
CC1(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[C@H]([NH3+])CC2)CC1	REAL250004988646	0	41	0.0	-83.17	332.05	0.90	-82.27
CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CC=NC=C2)CC1	REAL250004988647	0	35	-1.0	-46.60	307.66	-0.17	-46.77
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)CC1	REAL250004988648	0	29	-1.0	-52.02	264.57	0.15	-51.87
CC1(S(=O)(=O)[N-]C(=O)C(N)CC2CC=CCC2)CC1	REAL250004988649	0	40	-1.0	-50.38	322.58	1.94	-48.44
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC=CCC2)CC1	REAL250004988649	1	41	0.0	-44.65	326.83	2.00	-42.65
CC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCOC2)CC1	REAL250004988650	0	38	0.0	-70.46	306.15	-1.24	-71.70
CC1(S(=O)(=O)[N-]C(=O)CC[C@]2(C)CCC[NH2+]2)CC1	REAL250004988651	0	40	0.0	-58.44	316.12	2.08	-56.36
CC1=NC=C2C(=N1)CNC2C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988652	0	35	-1.0	-47.80	305.22	-1.14	-48.94
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC(OC)C1	REAL250004988653	0	38	0.0	-53.78	309.04	0.15	-53.63
CC1(S(=O)(=O)[N-]C(=O)C2(N)CCOCC2(C)C)CC1	REAL250004988654	0	40	-1.0	-49.34	308.97	-0.64	-49.98
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCOCC2(C)C)CC1	REAL250004988654	1	41	0.0	-49.77	306.05	-0.43	-50.20
CC1(S(=O)(=O)[N-]C(=O)[C@@]2(N)CC[C@H](O)C2)CC1	REAL250004988655	0	34	-1.0	-51.46	283.85	-3.67	-55.13
CC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)CC1	REAL250004988655	1	35	0.0	-51.70	287.06	-3.40	-55.10
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C[NH2+]2)CC1	REAL250004988656	0	40	0.0	-39.44	311.40	2.28	-37.16
CC1(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)CC1	REAL250004988657	0	33	0.0	-47.17	275.46	-1.22	-48.39
CC1(S(=O)(=O)[N-]C(=O)C23COC(CN2)C3)CC1	REAL250004988657	1	32	-1.0	-48.83	272.60	-2.43	-51.26
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC23CCC3)CC1	REAL250004988658	0	41	0.0	-61.73	309.99	2.40	-59.33
C[NH2+]C(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988659	0	40	0.0	-38.47	331.20	3.63	-34.84
CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2CCCCC2)CC1	REAL250004988660	0	42	-1.0	-50.72	331.77	1.74	-48.98
CC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC2CCCCC2)CC1	REAL250004988660	1	43	0.0	-45.11	334.65	2.06	-43.05
CC1(S(=O)(=O)[N-]C(=O)C(N)CCC2=CC=CC=N2)CC1	REAL250004988661	0	38	-1.0	-52.80	328.52	0.60	-52.20
CC1(S(=O)(=O)[N-]C(=O)C(N)CN2C=NC=N2)CC1	REAL250004988662	0	32	-1.0	-49.23	284.71	0.58	-48.65
CC1(S(=O)(=O)[N-]C(=O)[C@H](N)CCC2=CC=CC=C2)CC1	REAL250004988663	0	39	-1.0	-48.24	334.33	2.39	-45.85
CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CCC2=CC=CC=C2)CC1	REAL250004988664	0	39	-1.0	-51.62	332.37	2.36	-49.26
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC3=CNN=C32)CC1	REAL250004988665	0	35	0.0	-66.54	294.34	-0.47	-67.01
CC1(S(=O)(=O)[N-]C(=O)C2CNCC3=CNN=C32)CC1	REAL250004988665	1	34	-1.0	-57.72	291.39	-1.86	-59.58
CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3[NH3+])CC1	REAL250004988666	0	38	0.0	-81.76	297.23	1.07	-80.69
CC1(S(=O)(=O)[N-]C(=O)CC([NH3+])CC2CCCC2)CC1	REAL250004988667	0	43	0.0	-44.48	335.08	2.17	-42.31
CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CS2)CC1	REAL250004988668	0	31	0.0	-46.15	280.01	0.17	-45.98
CC1(S(=O)(=O)[N-]C(=O)C(N)CC2CCCCO2)CC1	REAL250004988669	0	40	-1.0	-48.59	326.11	0.12	-48.47
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CCCCO2)CC1	REAL250004988669	1	41	0.0	-39.45	326.49	0.56	-38.89
CC1(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)CC1	REAL250004988670	0	35	0.0	-70.53	294.61	0.53	-70.00
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C2CC2)CC1	REAL250004988671	0	38	0.0	-64.85	307.11	2.13	-62.72
CC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)CC1	REAL250004988672	0	38	0.0	-46.15	294.69	1.80	-44.35
CC1=C(C(N)C(=O)[N-]S(=O)(=O)C2(C)CC2)C=NN1C	REAL250004988673	0	36	-1.0	-54.33	306.23	-0.83	-55.16
CCN1N=CC(N)=C1C=CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988674	0	37	-1.0	-51.63	325.77	0.74	-50.89
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988675	0	38	0.0	-70.70	308.44	0.72	-69.98
CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)CC1	REAL250004988676	0	31	0.0	-52.73	274.39	-0.80	-53.53
CC1(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)CC1	REAL250004988676	1	30	-1.0	-51.13	270.93	-1.20	-52.33
CC1(S(=O)(=O)[N-]C(=O)CC2CC3(CCC3)C[NH2+]2)CC1	REAL250004988677	0	41	0.0	-39.29	325.51	2.86	-36.43
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)CC1	REAL250004988678	0	38	0.0	-40.69	301.30	2.13	-38.56
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CCCCC2)CC1	REAL250004988679	0	43	0.0	-42.48	329.93	2.13	-40.35
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988680	0	37	0.0	-62.67	297.85	1.49	-61.18
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[C@@H]([NH3+])CC2)CC1	REAL250004988681	0	40	0.0	-75.00	308.41	1.01	-73.99
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC3(CC3)C[NH2+]2)CC1	REAL250004988682	0	38	0.0	-39.13	310.45	2.43	-36.70
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988683	0	31	-1.0	-47.90	275.81	1.14	-46.76
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CC(F)(F)C2)CC1	REAL250004988684	0	33	-1.0	-44.77	292.47	0.05	-44.72
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC(F)(F)C2)CC1	REAL250004988684	1	34	0.0	-50.31	295.81	0.31	-50.00
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988685	0	34	-1.0	-50.45	287.48	-1.48	-51.93
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988685	1	35	0.0	-49.81	292.81	-1.63	-51.44
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC[NH2+]CC1	REAL250004988686	0	41	0.0	-61.68	320.81	2.44	-59.24
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988687	0	36	-1.0	-50.65	313.00	-0.87	-51.52
CC1(S(=O)(=O)[N-]C(=O)C(N)CC2CCOC2)CC1	REAL250004988688	0	37	-1.0	-46.87	308.22	-1.30	-48.17
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CCOC2)CC1	REAL250004988688	1	38	0.0	-49.52	307.81	-0.84	-50.36
COC(=O)[C@@]1(N)C[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988689	0	36	-1.0	-51.78	311.31	-0.40	-52.18
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988689	1	37	0.0	-63.67	314.32	-0.15	-63.82
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988690	0	37	0.0	-43.23	287.28	1.63	-41.60
CC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCSC2)CC1	REAL250004988691	0	35	0.0	-42.15	292.05	0.52	-41.63
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988692	0	37	0.0	-62.65	297.85	1.49	-61.16
CC1(S(=O)(=O)[N-]C(=O)CSCC[NH3+])CC1	REAL250004988693	0	31	0.0	-75.71	280.57	-0.51	-76.22
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)CC1	REAL250004988694	0	34	0.0	-41.10	285.17	1.29	-39.81
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2(C)CC2)C[NH2+]C1	REAL250004988695	0	35	0.0	-60.27	291.79	0.83	-59.44
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C[NH2+]CCC3=C2)CC1	REAL250004988696	0	38	0.0	-86.87	315.21	3.26	-83.61
CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]C2(C)C)CC1	REAL250004988697	0	40	0.0	-61.37	312.47	1.87	-59.50
C=CC1(CC(=O)[N-]S(=O)(=O)C2(C)CC2)CC[NH2+]CC1	REAL250004988698	0	41	0.0	-67.43	311.82	2.10	-65.33
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCCC3)C[NH2+]2)CC1	REAL250004988699	0	41	0.0	-42.05	320.31	2.52	-39.53
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C[NH2+]1	REAL250004988700	0	37	0.0	-43.13	291.93	1.72	-41.41
CC1(S(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F)CC1	REAL250004988701	0	33	0.0	-46.39	297.54	1.42	-44.97
CC1(S(=O)(=O)[N-]C(=O)CNCCC(F)(F)F)CC1	REAL250004988701	1	32	-1.0	-47.06	294.55	0.06	-47.00
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]C[C@@H]3CCCC[C@H]23)CC1	REAL250004988702	0	41	0.0	-46.20	313.21	2.61	-43.59
CC1(S(=O)(=O)[N-]C(=O)C2CCC3(CCC3)C[NH2+]2)CC1	REAL250004988703	0	41	0.0	-39.62	321.41	2.86	-36.76
CC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)CC1	REAL250004988704	0	31	0.0	-49.96	272.76	-0.87	-50.83
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2CC2CC2)CC1	REAL250004988705	0	41	0.0	-65.26	331.93	2.98	-62.28
COC1NC(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC1F	REAL250004988706	0	37	-1.0	-48.19	313.81	-1.63	-49.82
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CC3CCC2C3)CC1	REAL250004988707	0	40	-1.0	-48.30	310.01	1.88	-46.42
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CCC2C3)CC1	REAL250004988707	1	41	0.0	-46.01	315.30	2.03	-43.98
CC1CCC(C(=O)[N-]S(=O)(=O)C2(C)CC2)[NH2+]C1	REAL250004988708	0	37	0.0	-45.79	290.91	1.46	-44.33
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988709	0	33	0.0	-52.97	290.28	-0.89	-53.86
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988709	1	32	-1.0	-48.05	287.00	-1.22	-49.27
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)CC1	REAL250004988710	0	38	0.0	-42.18	306.39	2.05	-40.13
CC1=CC(C)=CC(C(N)C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004988711	0	39	-1.0	-53.04	331.79	2.13	-50.91
CC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)CC1	REAL250004988712	0	34	0.0	-49.28	282.20	0.74	-48.54
CN1N=CC2=C1CCNC2C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988713	0	37	-1.0	-56.15	314.10	-0.47	-56.62
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)[NH2+]C1	REAL250004988714	0	37	0.0	-45.73	290.90	1.45	-44.28
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CC3)CCC2[NH3+])CC1	REAL250004988715	0	41	0.0	-55.79	310.66	2.36	-53.43
CC1(S(=O)(=O)[N-]C(=O)C2(N)CC(C(F)F)C2)CC1	REAL250004988716	0	33	-1.0	-45.74	291.71	0.07	-45.67
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC(C(F)F)C2)CC1	REAL250004988716	1	34	0.0	-58.30	291.71	0.28	-58.02
CC1(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])CC1	REAL250004988717	0	34	0.0	-68.59	290.80	-1.70	-70.29
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988718	0	39	0.0	-48.24	327.12	0.54	-47.70
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)CC1	REAL250004988719	0	35	0.0	-43.98	287.04	1.74	-42.24
CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC[NH2+]CC3)CC2)CC1	REAL250004988720	0	39	0.0	-74.77	319.36	2.87	-71.90
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C[NH3+])CC2)CC1	REAL250004988721	0	40	0.0	-83.08	316.01	1.32	-81.76
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=C(CCC[NH2+]C3)O2)CC1	REAL250004988722	0	38	0.0	-78.84	315.38	2.00	-76.84
CC1(S(=O)(=O)[N-]C(=O)C2(N)CCCCCC2)CC1	REAL250004988723	0	39	-1.0	-49.47	298.24	1.56	-47.91
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCCCC2)CC1	REAL250004988723	1	40	0.0	-49.89	292.62	1.22	-48.67
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CC[NH2+]CC1	REAL250004988724	0	43	0.0	-66.68	323.66	2.36	-64.32
CC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C2(C[NH3+])CC2)CC1	REAL250004988725	0	37	0.0	-53.45	320.66	0.42	-53.03
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)CC1	REAL250004988726	0	38	0.0	-44.13	297.01	1.81	-42.32
CC1(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)CC1	REAL250004988727	0	30	-1.0	-55.88	272.45	-0.95	-56.83
CC1(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)CC1	REAL250004988728	0	35	0.0	-69.54	294.44	0.50	-69.04
CC1(S(=O)(=O)[N-]C(=O)C(N)CC2=CC=CS2)CC1	REAL250004988729	0	33	-1.0	-46.71	303.31	0.69	-46.02
CC1(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)CC1	REAL250004988730	0	37	0.0	-73.92	305.34	0.88	-73.04
C#CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CC[NH2+]CC1	REAL250004988731	0	39	0.0	-56.39	311.31	2.77	-53.62
CC1(S(=O)(=O)[N-]C(=O)C2CCS(=O)(=O)CN2)CC1	REAL250004988732	0	33	-1.0	-54.20	293.94	-4.16	-58.36
CN1C=C2C(=N1)CCNC2C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988733	0	37	-1.0	-52.15	314.58	-0.41	-52.56
CC1(S(=O)(=O)[N-]C(=O)C(CC2=CC=CC=C2)ON)CC1	REAL250004988734	0	37	-1.0	-52.51	321.89	2.87	-49.64
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C3NCCOC3=C2)CC1	REAL250004988735	0	35	-1.0	-60.01	302.97	1.26	-58.75
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)C1(C)CC1)C2	REAL250004988736	0	39	0.0	-75.70	317.22	-0.32	-76.02
CC1(S(=O)(=O)[N-]C(=O)C2=C(N)C=C(Cl)S2)CC1	REAL250004988737	0	27	-1.0	-49.04	272.49	0.76	-48.28
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988738	0	32	-1.0	-45.23	284.00	-1.29	-46.52
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988738	1	33	0.0	-39.15	287.20	-0.96	-40.11
CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]C3(CC3)C2)CC1	REAL250004988739	0	41	0.0	-60.09	326.64	2.86	-57.23
CC1(S(=O)(=O)[N-]C(=O)C2=CC3=CC(N)=CC=C3N2)CC1	REAL250004988740	0	34	-1.0	-54.12	302.72	0.78	-53.34
CC(C1=CC=CC=C1)C(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988741	0	39	-1.0	-47.40	321.32	2.45	-44.95
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)CC1	REAL250004988742	0	38	0.0	-73.15	305.79	1.76	-71.39
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)[NH2+]1	REAL250004988743	0	37	0.0	-38.40	298.15	1.87	-36.53
CC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)CC1	REAL250004988744	0	38	0.0	-43.73	293.23	1.61	-42.12
CC1(S(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)CC1	REAL250004988745	0	38	0.0	-69.21	300.66	2.20	-67.01
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CCCCO2)CC1	REAL250004988746	0	37	-1.0	-51.17	304.62	-0.90	-52.07
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]3)CC1	REAL250004988747	0	38	0.0	-58.12	307.53	1.96	-56.16
CC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2C[NH3+])CC1	REAL250004988748	0	40	0.0	-62.27	329.39	2.43	-59.84
CC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC3CC32)CC1	REAL250004988749	0	37	-1.0	-52.97	298.10	1.03	-51.94
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)CC1	REAL250004988749	1	38	0.0	-51.44	300.71	1.10	-50.34
CC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C[NH3+])C=C2)CC1	REAL250004988750	0	37	0.0	-78.42	317.43	1.79	-76.63
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250004988751	0	37	0.0	-69.22	297.74	0.55	-68.67
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988752	0	33	-1.0	-53.02	281.46	-2.26	-55.28
CN1C=C(CC(N)C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004988753	0	36	-1.0	-52.32	313.71	-0.70	-53.02
CC1(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CC(C)(C)O2)CC1	REAL250004988754	0	41	0.0	-73.28	324.08	1.48	-71.80
CC(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CC[NH2+]C1	REAL250004988755	0	37	0.0	-55.56	296.60	1.35	-54.21
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)CC1	REAL250004988756	0	37	0.0	-41.54	299.53	1.41	-40.13
CC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)CC1	REAL250004988757	0	37	0.0	-41.57	299.54	1.40	-40.17
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)CC1	REAL250004988758	0	35	0.0	-50.48	287.27	-1.32	-51.80
CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC[NH2+]CC3)CCC2)CC1	REAL250004988759	0	42	0.0	-75.53	334.29	3.26	-72.27
CC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2C[NH2+]CC3)CC1	REAL250004988760	0	34	0.0	-70.94	291.28	0.64	-70.30
CC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2CNCC3)CC1	REAL250004988760	1	33	-1.0	-56.79	288.29	-0.70	-57.49
CC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2(C)C)CC1	REAL250004988761	0	40	0.0	-63.52	318.54	1.87	-61.65
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988762	0	39	0.0	-69.79	305.88	1.03	-68.76
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CCC[NH2+]1	REAL250004988763	0	40	0.0	-58.90	309.52	2.21	-56.69
CC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)CC[NH2+]2)CC1	REAL250004988764	0	41	0.0	-41.44	322.17	2.80	-38.64
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CCCC2)CC1	REAL250004988765	0	36	-1.0	-47.60	294.38	0.64	-46.96
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)CC1	REAL250004988765	1	37	0.0	-46.14	297.70	0.87	-45.27
CC1(S(=O)(=O)[N-]C(=O)C2(F)C[NH2+]CC23CCC3)CC1	REAL250004988766	0	38	0.0	-60.62	306.85	1.77	-58.85
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CC(C)(C)C2)CC1	REAL250004988767	0	39	-1.0	-47.65	319.68	0.97	-46.68
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC(C)(C)C2)CC1	REAL250004988767	1	40	0.0	-46.13	322.84	1.23	-44.90
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CC3(CCC3)C2)CC1	REAL250004988768	0	40	-1.0	-47.87	328.10	1.73	-46.14
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3(CCC3)C2)CC1	REAL250004988768	1	41	0.0	-46.79	331.43	2.04	-44.75
CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3C[NH3+])CC1	REAL250004988769	0	41	0.0	-45.59	307.88	1.35	-44.24
CC1(S(=O)(=O)[N-]C(=O)C2CCNC3C2C3(F)F)CC1	REAL250004988770	0	34	-1.0	-53.48	290.77	0.46	-53.02
CC(N)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C(F)(F)F	REAL250004988771	0	29	-1.0	-45.33	266.93	-1.19	-46.52
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC3(CCC3)C2)CC1	REAL250004988772	0	41	0.0	-54.88	321.22	2.57	-52.31
CC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]CC2)CC1	REAL250004988773	0	37	0.0	-57.47	294.97	1.57	-55.90
CC1(S(=O)(=O)[N-]C(=O)C23CCC([NH3+])(CC2)CC3)CC1	REAL250004988774	0	41	0.0	-84.57	317.71	1.26	-83.31
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2(C)CC2)=N1	REAL250004988775	0	30	-1.0	-59.12	270.50	-1.12	-60.24
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)CC1	REAL250004988776	0	38	0.0	-44.53	300.98	2.19	-42.34
CC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)CC1	REAL250004988777	0	37	0.0	-64.73	297.69	0.43	-64.30
CC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@@H]2CC[C@H](C3)[NH2+]2)CC1	REAL250004988778	0	39	0.0	-71.87	304.79	2.60	-69.27
CC1(S(=O)(=O)[N-]C(=O)C2CCC3=CC=CC=C3N2)CC1	REAL250004988779	0	37	-1.0	-49.86	312.39	3.06	-46.80
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988780	0	39	-1.0	-47.75	328.73	-0.63	-48.38
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988780	1	40	0.0	-47.39	329.86	-0.32	-47.71
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988781	0	36	-1.0	-51.21	306.50	-1.41	-52.62
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988781	1	37	0.0	-47.54	309.59	-1.07	-48.61
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)CC1	REAL250004988782	0	37	0.0	-41.60	299.57	1.41	-40.19
CC1(S(=O)(=O)[N-]C(=O)C(N)CC2CCOCC2)CC1	REAL250004988783	0	40	-1.0	-49.50	318.99	-0.46	-49.96
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CCOCC2)CC1	REAL250004988783	1	41	0.0	-47.59	324.58	-0.10	-47.69
CC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CS(=O)(=O)C2)CC1	REAL250004988784	0	34	0.0	-58.09	291.59	-4.03	-62.12
CC1(S(=O)(=O)[N-]C(=O)CC2(N)CS(=O)(=O)C2)CC1	REAL250004988784	1	33	-1.0	-50.85	293.26	-4.27	-55.12
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)CC1	REAL250004988785	0	35	0.0	-67.85	291.34	-1.68	-69.53
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)CC1	REAL250004988786	0	37	0.0	-67.26	294.79	1.59	-65.67
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988787	0	38	-1.0	-46.88	305.84	0.84	-46.04
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988787	1	39	0.0	-43.02	303.41	0.92	-42.10
COC1=CC=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988788	0	38	0.0	-89.45	322.38	1.61	-87.84
CC1(S(=O)(=O)[N-]C(=O)C2CNCC(F)(F)C2)CC1	REAL250004988789	0	33	-1.0	-46.99	285.45	-0.30	-47.29
CC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)CC[NH2+]2)CC1	REAL250004988790	0	34	0.0	-43.70	289.05	1.22	-42.48
CC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)CCN2)CC1	REAL250004988790	1	33	-1.0	-47.82	285.92	-0.07	-47.89
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC3CCC2C3)CC1	REAL250004988791	0	41	0.0	-54.16	312.18	1.30	-52.86
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CC1	REAL250004988792	0	37	0.0	-69.16	297.75	0.55	-68.61
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988793	0	38	0.0	-77.07	306.73	-0.20	-77.27
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCCC3)CC1	REAL250004988794	0	41	0.0	-61.48	315.58	2.14	-59.34
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988795	0	33	-1.0	-50.48	291.46	-1.64	-52.12
CN1N=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C2=C1CC[NH2+]C2	REAL250004988796	0	38	0.0	-72.14	317.19	0.78	-71.36
CC1(S(=O)(=O)[N-]C(=O)COC2=CC=CC(C[NH3+])=C2)CC1	REAL250004988797	0	38	0.0	-79.94	326.35	1.58	-78.36
CC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]CC2)CC1	REAL250004988798	0	37	0.0	-69.97	303.86	1.61	-68.36
CC1(S(=O)(=O)[N-]C(=O)C2CCCC([NH3+])CC2)CC1	REAL250004988799	0	40	0.0	-78.40	307.84	1.03	-77.37
CC1(S(=O)(=O)[N-]C(=O)CN2CCCC([NH3+])C2=O)CC1	REAL250004988800	0	38	0.0	-72.62	315.00	-0.64	-73.26
CC1(S(=O)(=O)[N-]C(=O)C2CCNC3=CC=CC=C32)CC1	REAL250004988801	0	37	-1.0	-53.06	305.91	3.46	-49.60
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988802	0	36	-1.0	-54.40	305.16	1.18	-53.22
CC1(S(=O)(=O)[N-]C(=O)C2=NC=C(N)C=C2Cl)CC1	REAL250004988803	0	29	-1.0	-58.26	277.64	-0.38	-58.64
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)CC1	REAL250004988804	0	33	0.0	-83.78	290.98	-0.70	-84.48
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2C[NH2+]CC3)CC1	REAL250004988805	0	38	0.0	-55.96	309.50	3.15	-52.81
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250004988806	0	40	0.0	-52.83	326.89	3.07	-49.76
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC=CCC[C@H]2[NH3+])CC1	REAL250004988807	0	41	0.0	-56.69	290.45	1.74	-54.95
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C3(C)CC3)C[C@@H]2O1	REAL250004988808	0	39	0.0	-38.01	312.38	0.50	-37.51
CC1(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)CC1	REAL250004988809	0	29	-1.0	-54.74	269.02	-1.87	-56.61
CC1(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)CC1	REAL250004988809	1	30	0.0	-84.09	272.48	-1.46	-85.55
CC1(S(=O)(=O)[N-]C(=O)[C@@]2(N)C[C@@H]3CC[C@@H](C3)C2)CC1	REAL250004988810	0	40	-1.0	-49.28	303.57	2.28	-47.00
CC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])C[C@@H]3CC[C@@H](C3)C2)CC1	REAL250004988810	1	41	0.0	-46.86	308.09	1.81	-45.05
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC(C)(C)C2)CC1	REAL250004988811	0	40	0.0	-55.13	313.57	1.43	-53.70
CC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)CC1	REAL250004988812	0	38	0.0	-56.62	297.55	2.47	-54.15
CC1(S(=O)(=O)[N-]C(=O)C2(C3=CC=C(N)C=C3)CC2)CC1	REAL250004988813	0	37	-1.0	-53.91	308.96	3.25	-50.66
CC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])CCO2)CC1	REAL250004988814	0	38	0.0	-80.96	309.70	-0.15	-81.11
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@@H]2C[C@H]3[NH3+])CC1	REAL250004988815	0	38	0.0	-43.12	289.47	1.18	-41.94
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]CC3)CC1	REAL250004988816	0	41	0.0	-75.86	321.85	2.62	-73.24
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC3=CC=NN3C2)CC1	REAL250004988817	0	38	0.0	-60.00	312.41	0.70	-59.30
CC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)CC1	REAL250004988818	0	38	0.0	-47.06	300.76	2.18	-44.88
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988819	0	33	-1.0	-45.71	290.40	-0.06	-45.77
CC1(S(=O)(=O)[N-]C(=O)C(N)CC2=CSC=C2)CC1	REAL250004988820	0	33	-1.0	-46.53	302.85	0.53	-46.00
CC1(S(=O)(=O)[N-]C(=O)C2(N)CC3CCC(C3)C2)CC1	REAL250004988821	0	40	-1.0	-46.42	293.64	1.01	-45.41
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3CCC(C3)C2)CC1	REAL250004988821	1	41	0.0	-52.74	296.77	1.25	-51.49
CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CCCNC2)CC1	REAL250004988822	0	34	-1.0	-45.66	289.91	-0.49	-46.15
CC1(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)CC1	REAL250004988822	1	35	0.0	-55.41	292.92	0.82	-54.59
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(N)=C2F)CC1	REAL250004988823	0	30	-1.0	-53.58	278.36	1.23	-52.35
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C=N1	REAL250004988824	0	37	0.0	-70.19	315.56	0.20	-69.99
CC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC(C)=C1C[NH3+]	REAL250004988825	0	40	0.0	-90.88	328.99	2.23	-88.65
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988826	0	38	0.0	-64.95	309.51	-0.12	-65.07
CC1(S(=O)(=O)[N-]C(=O)CC2COC(C[NH3+])C2)CC1	REAL250004988827	0	38	0.0	-73.26	310.88	-0.92	-74.18
CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])CC2=CC=CC=C2)CC1	REAL250004988828	0	40	0.0	-50.24	325.86	3.11	-47.13
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988829	0	39	0.0	-42.40	310.30	1.01	-41.39
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004988830	0	35	0.0	-48.93	283.47	0.12	-48.81
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)O1	REAL250004988830	1	34	-1.0	-48.12	280.42	-1.22	-49.34
CC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)CC1	REAL250004988831	0	31	0.0	-70.17	276.73	-2.57	-72.74
CC1(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)CC1	REAL250004988831	1	31	0.0	-86.57	276.63	-2.56	-89.13
CC1(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)CC1	REAL250004988831	1	30	-1.0	-48.69	273.27	-2.98	-51.67
CC1(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)CC1	REAL250004988832	0	37	0.0	-38.62	295.08	1.88	-36.74
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[NH2+]C[C@H]3C2)CC1	REAL250004988833	0	38	0.0	-69.80	300.96	1.77	-68.03
CC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)CC1	REAL250004988834	0	37	0.0	-38.66	295.10	1.88	-36.78
CC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)CC1	REAL250004988835	0	35	0.0	-47.76	290.63	1.04	-46.72
CC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=NS2)CC1	REAL250004988836	0	29	-1.0	-50.41	275.91	-1.41	-51.82
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988837	0	39	0.0	-42.46	310.31	1.01	-41.45
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)CC1	REAL250004988838	0	37	0.0	-67.23	294.79	1.59	-65.64
CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC3)CC[NH2+]C2)CC1	REAL250004988839	0	41	0.0	-58.99	315.81	2.80	-56.19
CC1(S(=O)(=O)[N-]C(=O)C(N)CCC(F)(F)F)CC1	REAL250004988840	0	32	-1.0	-45.95	292.55	-0.25	-46.20
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F)CC1	REAL250004988840	1	33	0.0	-51.20	293.69	0.05	-51.15
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=C(CN)S1	REAL250004988841	0	32	-1.0	-55.50	294.89	-1.56	-57.06
CC1=C(C(=O)[N-]S(=O)(=O)C2(C)CC2)N=C(C[NH3+])S1	REAL250004988841	1	33	0.0	-81.39	298.35	-1.17	-82.56
CC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)CC1	REAL250004988842	0	35	0.0	-67.97	287.84	1.40	-66.57
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1=CC[NH2+]C1	REAL250004988843	0	38	0.0	-58.23	308.60	1.75	-56.48
CCC1(C(=O)[N-]S(=O)(=O)C2(C)CC2)CCC[NH2+]C1	REAL250004988844	0	40	0.0	-43.20	302.99	2.71	-40.49
CC1(S(=O)(=O)[N-]C(=O)C2(C3CCC[NH2+]3)CC2)CC1	REAL250004988845	0	38	0.0	-62.21	305.76	2.76	-59.45
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])CC1	REAL250004988846	0	35	0.0	-44.72	278.07	-1.76	-46.48
CC(C)(C(=O)[N-]S(=O)(=O)C1(C)CC1)C1CC[NH2+]C1	REAL250004988847	0	40	0.0	-68.06	309.00	1.65	-66.41
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CC=CCC2)CC1	REAL250004988848	0	37	-1.0	-48.71	302.27	1.04	-47.67
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC=CCC2)CC1	REAL250004988848	1	38	0.0	-47.01	304.20	1.56	-45.45
CC1(S(=O)(=O)[N-]C(=O)C2(N)CCSCC2)CC1	REAL250004988849	0	34	-1.0	-46.82	289.85	0.47	-46.35
CC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCSCC2)CC1	REAL250004988849	1	35	0.0	-51.28	288.01	0.28	-51.00
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC3=CC=CC=C3N2)CC1	REAL250004988850	0	37	-1.0	-51.28	313.85	2.89	-48.39
CC1(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)CC1	REAL250004988851	0	33	0.0	-75.45	280.71	-2.27	-77.72
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988852	0	33	-1.0	-48.33	296.35	-0.10	-48.43
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2F)CC1	REAL250004988853	0	30	-1.0	-60.41	272.93	1.14	-59.27
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]C3)CC1	REAL250004988854	0	38	0.0	-70.94	306.32	1.91	-69.03
CC1(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CCC3)CC1	REAL250004988855	0	41	0.0	-57.95	313.93	2.74	-55.21
CC1(S(=O)(=O)[N-]C(=O)CC2=CSC(C[NH3+])=N2)CC1	REAL250004988856	0	33	0.0	-64.70	301.47	-1.00	-65.70
CC1(S(=O)(=O)[N-]C(=O)CC2=CSC(CN)=N2)CC1	REAL250004988856	1	32	-1.0	-54.63	298.01	-1.41	-56.04
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(CN)S2)CC1	REAL250004988857	0	29	-1.0	-52.26	278.28	-2.07	-54.33
CC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])S2)CC1	REAL250004988857	1	30	0.0	-79.79	281.75	-1.67	-81.46
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988858	0	34	0.0	-70.62	291.43	-0.84	-71.46
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988858	1	33	-1.0	-50.47	287.97	-1.25	-51.72
CC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])CC2CCCC2)CC1	REAL250004988859	0	43	0.0	-56.00	330.96	2.74	-53.26
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988860	0	42	0.0	-66.85	321.03	1.08	-65.77
CCOCC(N)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988861	0	33	-1.0	-46.21	287.75	-2.21	-48.42
CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CNC=N2)CC1	REAL250004988862	0	33	-1.0	-53.65	292.58	-0.90	-54.55
CC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CN=CN2)CC1	REAL250004988862	1	33	-1.0	-49.07	292.27	-0.91	-49.98
CC1(S(=O)(=O)[N-]C(=O)COCC2CC[NH2+]CC2)CC1	REAL250004988863	0	41	0.0	-72.73	332.79	1.96	-70.77
CC1(S(=O)(=O)[N-]C(=O)[C@H](N)CCS(C)(=O)=O)CC1	REAL250004988864	0	35	-1.0	-63.23	314.61	-3.89	-67.12
CC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]C3)CC1	REAL250004988865	0	41	0.0	-74.57	321.54	2.64	-71.93
CC1(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)CC1	REAL250004988866	0	37	0.0	-55.33	293.17	1.21	-54.12
CC1(S(=O)(=O)[N-]C(=O)C2CC2C2CCC[NH2+]C2)CC1	REAL250004988867	0	41	0.0	-44.84	322.67	2.90	-41.94
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988868	0	33	0.0	-69.97	279.18	-0.52	-70.49
CC1(S(=O)(=O)[N-]C(=O)C2=NOC(CC[NH3+])=C2)CC1	REAL250004988869	0	33	0.0	-87.27	293.99	-0.70	-87.97
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2=CC=CN=C2)CC1	REAL250004988870	0	36	0.0	-42.68	304.71	0.19	-42.49
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)CC1	REAL250004988871	0	35	0.0	-58.47	285.06	0.20	-58.27
CN1N=C2CC[NH2+]CC2=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988872	0	38	0.0	-59.30	311.90	1.28	-58.02
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)CC1	REAL250004988873	0	35	0.0	-69.28	284.14	1.26	-68.02
CC1(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)CC1	REAL250004988874	0	35	0.0	-68.54	290.31	-1.73	-70.27
CC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])CCO2)CC1	REAL250004988875	0	38	0.0	-60.38	303.23	-1.11	-61.49
CC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)CC1	REAL250004988876	0	38	0.0	-74.20	298.56	1.17	-73.03
CC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)CC1	REAL250004988877	0	35	0.0	-70.37	283.28	1.61	-68.76
CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)CC1	REAL250004988878	0	38	0.0	-57.05	302.66	1.80	-55.25
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)CC1	REAL250004988879	0	35	0.0	-69.98	291.40	0.73	-69.25
CC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2(C)C)CC1	REAL250004988880	0	43	0.0	-64.56	321.94	2.40	-62.16
CC1(S(=O)(=O)[N-]C(=O)C23C4C5C2C2C3C4C52C[NH3+])CC1	REAL250004988881	0	38	0.0	-94.52	313.11	2.32	-92.20
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CO[C@H]3C[NH2+]C[C@H]32)CC1	REAL250004988882	0	36	0.0	-49.60	287.68	-0.64	-50.24
CC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC3=CC=CC=C3N2)CC1	REAL250004988883	0	37	-1.0	-49.80	313.70	3.11	-46.69
COC1=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=CC=C1C[NH3+]	REAL250004988884	0	38	0.0	-82.56	323.11	0.56	-82.00
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)(C)O2)CC1	REAL250004988885	0	38	0.0	-65.85	304.21	0.90	-64.95
CC1(S(=O)(=O)[N-]C(=O)C2(C(F)F)CC[NH2+]CC2)CC1	REAL250004988886	0	37	0.0	-53.06	301.22	1.43	-51.63
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC3=NC=CN3C2)CC1	REAL250004988887	0	38	0.0	-53.08	311.68	1.49	-51.59
CC1(S(=O)(=O)[N-]C(=O)C2CNCC3=NC=CN3C2)CC1	REAL250004988887	1	37	-1.0	-45.03	308.71	0.19	-44.84
CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2CNC3)CC1	REAL250004988888	0	31	-1.0	-56.56	277.51	-0.99	-57.55
CC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)CC1	REAL250004988888	1	32	0.0	-71.46	281.00	0.51	-70.95
CC1(S(=O)(=O)[N-]C(=O)C2C3CCCC([NH3+])C32)CC1	REAL250004988889	0	38	0.0	-65.23	306.03	1.22	-64.01
CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)CC1	REAL250004988890	0	37	0.0	-55.08	294.39	1.24	-53.84
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)(C)CO2)CC1	REAL250004988891	0	38	0.0	-61.02	305.64	0.81	-60.21
CC1(S(=O)(=O)[N-]C(=O)C2CNC(C)(C)CO2)CC1	REAL250004988891	1	37	-1.0	-53.69	302.92	-0.41	-54.10
CC1(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)CC1	REAL250004988892	0	37	0.0	-66.15	302.18	0.49	-65.66
CC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)CC1	REAL250004988893	0	35	0.0	-55.41	284.39	1.23	-54.18
CC1(S(=O)(=O)[N-]C(=O)C2CC3CC2C[NH2+]C3)CC1	REAL250004988894	0	38	0.0	-37.08	285.50	2.44	-34.64
CC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)CC1	REAL250004988895	0	35	0.0	-56.59	288.56	1.35	-55.24
CC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=C2C[NH2+]CC3)CC1	REAL250004988896	0	37	0.0	-54.04	305.03	1.31	-52.73
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988897	0	40	0.0	-63.53	313.44	1.80	-61.73
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)CC1	REAL250004988898	0	34	0.0	-76.58	285.88	0.06	-76.52
CC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)CC1	REAL250004988899	0	34	0.0	-70.50	288.87	0.12	-70.38
CC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C3(CCC3)CO2)CC1	REAL250004988900	0	39	0.0	-61.10	314.66	1.36	-59.74
CC1(S(=O)(=O)[N-]C(=O)C2CNC3(CCC3)CO2)CC1	REAL250004988900	1	38	-1.0	-53.91	312.09	0.15	-53.76
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(F)=C2C[NH3+])CC1	REAL250004988901	0	34	0.0	-37.91	292.06	1.27	-36.64
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC3(C[NH2+]2)OCCO3)CC1	REAL250004988902	0	37	0.0	-42.21	306.16	-0.98	-43.19
CC1(S(=O)(=O)[N-]C(=O)[C@@]23CC[C@@H](C[C@H]2[NH3+])C3)CC1	REAL250004988903	0	38	0.0	-52.75	299.22	1.01	-51.74
CC1(S(=O)(=O)[N-]C(=O)[C@@]2(N)C[C@H]2C2=CC=CC=C2)CC1	REAL250004988904	0	37	-1.0	-50.13	313.88	2.04	-48.09
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CCCOC2)CC1	REAL250004988905	0	37	-1.0	-52.54	298.33	-1.30	-53.84
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCOC2)CC1	REAL250004988905	1	38	0.0	-49.09	303.08	-0.68	-49.77
CC1(S(=O)(=O)[N-]C(=O)C2CCN(CC[NH3+])CC2)CC1	REAL250004988906	0	42	0.0	-81.94	332.39	-1.08	-83.02
CC1(S(=O)(=O)[N-]C(=O)C2(N)CC(F)(F)C2)CC1	REAL250004988907	0	30	-1.0	-44.06	270.47	-0.61	-44.67
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988908	0	34	-1.0	-48.11	282.37	-1.58	-49.69
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250004988908	1	35	0.0	-40.06	285.57	-0.26	-40.32
CC1(S(=O)(=O)[N-]C(=O)C23CCC(C[NH3+])(C2)OC3)CC1	REAL250004988909	0	39	0.0	-79.03	316.07	-0.78	-79.81
CC1(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)CC1	REAL250004988910	0	35	0.0	-41.76	280.87	1.39	-40.37
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988911	0	38	0.0	-43.99	310.25	0.09	-43.90
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2(C)CC2)C1	REAL250004988912	0	38	0.0	-41.91	314.19	0.25	-41.66
CC1(S(=O)(=O)[N-]C(=O)C(N)C2CC3CC3C2)CC1	REAL250004988913	0	37	-1.0	-47.82	304.29	1.21	-46.61
CC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CC3C2)CC1	REAL250004988913	1	38	0.0	-46.82	303.21	1.60	-45.22
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=C2)CC1	REAL250004988914	0	34	0.0	-82.55	299.61	-0.89	-83.44
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=N1	REAL250004988915	0	37	0.0	-46.96	322.99	-2.89	-49.85
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=N1	REAL250004988916	0	37	0.0	-55.34	319.75	-2.75	-58.09
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=N1	REAL250004988917	0	37	0.0	-39.93	315.54	-1.97	-41.90
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=N1	REAL250004988918	0	36	0.0	-63.30	314.87	-3.39	-66.69
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=N1	REAL250004988919	0	32	-1.0	-44.48	289.63	-4.53	-49.01
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=N1	REAL250004988919	1	33	0.0	-44.44	292.94	-4.21	-48.65
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC)C=N1	REAL250004988920	0	35	-1.0	-41.68	310.25	-3.71	-45.39
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC)C=N1	REAL250004988920	1	36	0.0	-43.07	311.39	-3.40	-46.47
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=N1	REAL250004988921	0	30	-1.0	-45.92	282.16	-3.78	-49.70
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C)C=N1	REAL250004988922	0	33	0.0	-41.55	293.56	-2.86	-44.41
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=N1	REAL250004988923	0	33	-1.0	-44.68	298.87	-3.61	-48.29
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C)C=N1	REAL250004988924	0	36	0.0	-53.16	315.12	-2.31	-55.47
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=N1	REAL250004988925	0	36	0.0	-41.56	310.53	-3.32	-44.88
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=N1	REAL250004988926	0	37	0.0	-55.32	316.58	-2.19	-57.51
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=N1	REAL250004988927	0	37	0.0	-37.99	325.23	-1.29	-39.28
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=N1	REAL250004988928	0	32	-1.0	-41.47	289.62	-4.53	-46.00
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=N1	REAL250004988928	1	33	0.0	-44.45	292.94	-4.21	-48.66
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)C=N1	REAL250004988929	0	36	0.0	-40.28	310.44	-2.34	-42.62
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=N1	REAL250004988930	0	37	0.0	-40.82	316.72	-2.03	-42.85
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=N1	REAL250004988931	0	32	-1.0	-41.46	289.62	-4.53	-45.99
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=N1	REAL250004988931	1	33	0.0	-44.34	292.54	-4.15	-48.49
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004988932	0	36	0.0	-40.00	315.24	-2.00	-42.00
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250004988933	0	37	0.0	-63.42	319.71	-2.97	-66.39
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)C=N1	REAL250004988934	0	36	0.0	-40.31	310.44	-2.35	-42.66
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=N1	REAL250004988935	0	36	0.0	-58.90	310.76	-3.50	-62.40
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=N1	REAL250004988936	0	36	0.0	-41.48	310.52	-3.33	-44.81
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=N1	REAL250004988937	0	36	0.0	-41.81	310.52	-3.33	-45.14
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=N1	REAL250004988938	0	36	-1.0	-43.33	315.16	-3.14	-46.47
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=N1	REAL250004988938	1	37	0.0	-46.90	317.07	-2.83	-49.73
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC)C=N1	REAL250004988939	0	35	-1.0	-44.90	308.30	-3.73	-48.63
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC)C=N1	REAL250004988939	1	36	0.0	-43.08	311.38	-3.40	-46.48
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=N1	REAL250004988940	0	37	0.0	-52.42	318.14	-2.45	-54.87
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004988941	0	35	0.0	-41.96	320.99	-1.51	-43.47
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004988941	1	34	-1.0	-44.93	318.01	-2.89	-47.82
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=N1	REAL250004988942	0	37	0.0	-61.80	319.12	-3.01	-64.81
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=N1	REAL250004988943	0	36	-1.0	-42.26	317.36	-2.77	-45.03
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=N1	REAL250004988943	1	37	0.0	-43.59	322.07	-2.52	-46.11
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)C=N1	REAL250004988944	0	36	0.0	-40.31	310.44	-2.35	-42.66
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)C=N1	REAL250004988945	0	37	0.0	-45.62	323.35	-1.86	-47.48
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=N1	REAL250004988946	0	35	0.0	-61.89	310.58	-2.26	-64.15
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004988947	0	36	-1.0	-44.35	322.57	-3.22	-47.57
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OCC)N=C1	REAL250004988947	1	37	0.0	-40.76	325.70	-2.88	-43.64
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=N1	REAL250004988948	0	33	-1.0	-45.87	303.05	-3.09	-48.96
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=N1	REAL250004988949	0	33	-1.0	-45.86	303.05	-3.08	-48.94
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=N1	REAL250004988950	0	32	-1.0	-38.85	296.10	-4.39	-43.24
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=N1	REAL250004988951	0	34	0.0	-60.41	303.71	-3.43	-63.84
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988952	0	33	0.0	-68.72	304.69	0.44	-68.28
CC(N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988953	0	29	-1.0	-47.92	279.44	-0.71	-48.63
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988953	1	30	0.0	-48.42	282.37	-0.32	-48.74
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988954	0	32	-1.0	-51.59	298.12	0.09	-51.50
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988954	1	33	0.0	-46.92	301.20	0.43	-46.49
NOCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988955	0	27	-1.0	-52.42	271.97	0.05	-52.37
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988956	0	30	0.0	-45.63	283.38	0.97	-44.66
NC1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3S2)CC1	REAL250004988957	0	30	-1.0	-49.74	289.07	0.21	-49.53
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988958	0	33	0.0	-58.02	304.93	1.52	-56.50
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988959	0	33	0.0	-46.30	300.34	0.50	-45.80
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988960	0	29	-1.0	-50.92	279.16	-0.64	-51.56
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988960	1	30	0.0	-48.78	282.76	-0.38	-49.16
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988961	0	33	0.0	-44.49	300.26	1.48	-43.01
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988962	0	29	-1.0	-50.87	279.14	-0.65	-51.52
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988962	1	30	0.0	-48.40	282.37	-0.32	-48.72
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988963	0	33	0.0	-44.15	305.06	1.82	-42.33
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988964	0	33	0.0	-44.54	300.26	1.47	-43.07
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988965	0	33	0.0	-64.06	300.58	0.33	-63.73
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988966	0	33	0.0	-45.71	300.34	0.50	-45.21
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988967	0	33	0.0	-46.27	300.34	0.50	-45.77
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988968	0	32	-1.0	-48.29	300.07	0.12	-48.17
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988968	1	33	0.0	-47.23	301.20	0.43	-46.80
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988969	0	33	0.0	-44.56	300.26	1.47	-43.09
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2S1	REAL250004988970	0	31	0.0	-65.42	293.55	0.40	-65.02
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)=C(C)O1	REAL250004988971	0	38	-1.0	-46.79	322.90	-0.47	-47.26
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=C(C)O1	REAL250004988971	1	39	0.0	-48.15	323.33	0.06	-48.09
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)=C(C)O1	REAL250004988972	0	38	-1.0	-46.87	322.89	-0.43	-47.30
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=C(C)O1	REAL250004988972	1	39	0.0	-47.75	323.98	-0.18	-47.93
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004988973	0	39	0.0	-45.76	324.39	0.21	-45.55
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C(C)O1	REAL250004988974	0	37	0.0	-43.57	309.70	0.84	-42.73
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004988975	0	39	0.0	-44.60	324.42	0.21	-44.39
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)=C(C)O1	REAL250004988976	0	38	0.0	-75.84	321.02	0.27	-75.57
CC1=CC(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)=C(C)O1	REAL250004988977	0	38	0.0	-50.27	313.67	1.18	-49.09
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)=C(C)O1	REAL250004988978	0	33	-1.0	-53.50	301.87	-0.45	-53.95
CC1=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C(C)O1	REAL250004988979	0	35	0.0	-51.22	300.00	0.24	-50.98
CC1=CC(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)=C(C)O1	REAL250004988980	0	38	0.0	-47.86	315.03	0.84	-47.02
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004988981	0	36	-1.0	-46.59	318.51	-0.41	-47.00
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004988981	1	37	0.0	-47.99	319.64	-0.11	-48.10
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=C(C)O1	REAL250004988982	0	37	0.0	-56.25	309.37	0.50	-55.75
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)=C(C)O1	REAL250004988983	0	38	0.0	-74.08	314.64	1.40	-72.68
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C(C)O1	REAL250004988984	0	36	0.0	-70.24	302.50	-0.78	-71.02
CC1=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C(C)O1	REAL250004988985	0	34	0.0	-52.15	296.93	-0.93	-53.08
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C(C)O1	REAL250004988986	0	36	0.0	-45.40	300.87	-0.84	-46.24
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C(C)O1	REAL250004988987	0	35	0.0	-80.79	304.61	-0.41	-81.20
CC1=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=C(C)O1	REAL250004988988	0	37	0.0	-48.79	311.58	0.08	-48.71
CC1=CC(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)=C(C)O1	REAL250004988989	0	36	-1.0	-51.17	324.63	-0.49	-51.66
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)=C(C)O1	REAL250004988989	1	37	0.0	-54.46	327.72	-0.16	-54.62
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)C1	REAL250004988990	0	37	0.0	-61.73	314.70	0.76	-60.97
CC1=CC(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)=C(C)O1	REAL250004988991	0	34	0.0	-78.65	309.54	-1.05	-79.70
CC1=CC(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)=C(C)O1	REAL250004988991	1	33	-1.0	-53.19	306.11	-1.46	-54.65
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)=C(C)O1	REAL250004988992	0	33	-1.0	-48.93	296.74	-0.96	-49.89
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004988993	0	37	0.0	-72.05	315.00	-1.40	-73.45
CC1=CC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C(C)O1	REAL250004988994	0	37	0.0	-64.99	315.99	-0.14	-65.13
CC1=CC(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)=C(C)O1	REAL250004988995	0	38	0.0	-84.91	325.73	0.32	-84.59
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C(C)O1	REAL250004988996	0	37	0.0	-73.38	314.83	-0.22	-73.60
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C(C)O1	REAL250004988997	0	37	0.0	-40.17	305.47	-0.19	-40.36
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C(C)O1	REAL250004988998	0	34	0.0	-59.61	293.68	-0.78	-60.39
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C(C)O1	REAL250004988999	0	35	0.0	-45.66	298.97	0.75	-44.91
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C(C)O1	REAL250004989000	0	35	0.0	-45.50	296.58	-0.96	-46.46
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)=C(C)O1	REAL250004989001	0	32	-1.0	-56.36	296.70	-4.97	-61.33
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)=C(C)O1	REAL250004989001	1	33	0.0	-58.73	300.17	-4.57	-63.30
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C(C)O1	REAL250004989002	0	35	0.0	-43.21	292.33	0.55	-42.66
CC1=CC(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)=C(C)O1	REAL250004989003	0	38	0.0	-40.65	304.56	1.63	-39.02
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)=C(C)O1	REAL250004989004	0	38	0.0	-61.26	308.81	0.69	-60.57
CC1=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)=C(C)O1	REAL250004989005	0	38	0.0	-49.02	315.24	1.36	-47.66
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C(C)O1	REAL250004989006	0	34	0.0	-44.68	289.49	-0.01	-44.69
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C(C)O1	REAL250004989007	0	37	0.0	-67.62	308.40	0.57	-67.05
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)=C(C)O1	REAL250004989008	0	33	-1.0	-55.08	300.60	0.70	-54.38
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)=C(C)O1	REAL250004989009	0	33	-1.0	-55.75	300.48	0.72	-55.03
CC1=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C(C)O1	REAL250004989010	0	33	0.0	-68.33	288.81	-1.43	-69.76
CC1=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C(C)O1	REAL250004989011	0	37	0.0	-62.05	308.26	0.57	-61.48
CC1=CC(S(=O)(=O)[N-]C(=O)C(N)C(C)C)=C(C)O1	REAL250004989012	0	35	-1.0	-47.13	299.44	-1.12	-48.25
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C(C)O1	REAL250004989012	1	36	0.0	-47.39	300.54	-0.83	-48.22
CC1=CC(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)=C(C)O1	REAL250004989013	0	38	-1.0	-49.95	320.88	-0.51	-50.46
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=C(C)O1	REAL250004989013	1	39	0.0	-46.74	324.31	-0.17	-46.91
CC1=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C(C)O1	REAL250004989014	0	36	0.0	-73.43	310.31	-0.64	-74.07
CC1=CC(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)=C(C)O1	REAL250004989015	0	33	-1.0	-50.06	299.98	-5.63	-55.69
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989016	0	32	-1.0	-49.64	282.22	-1.77	-51.41
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989016	1	33	0.0	-47.77	285.33	-1.44	-49.21
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)=C(C)O1	REAL250004989017	0	33	-1.0	-51.26	295.25	1.04	-50.22
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)=C(C)O1	REAL250004989018	0	38	-1.0	-50.34	312.86	-0.34	-50.68
CC1=CC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)=C(C)O1	REAL250004989019	0	36	-1.0	-49.06	305.30	-0.57	-49.63
CC1=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C(C)O1	REAL250004989019	1	37	0.0	-54.66	309.22	-0.36	-55.02
CC1=CC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C(C)O1	REAL250004989020	0	39	0.0	-75.13	331.81	0.14	-74.99
CC1=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C(C)O1	REAL250004989021	0	30	-1.0	-48.13	273.21	-1.65	-49.78
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989022	0	33	0.0	-58.17	289.06	-0.35	-58.52
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C(C)O1	REAL250004989023	0	35	0.0	-45.58	299.50	0.64	-44.94
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)=C(C)O1	REAL250004989024	0	36	-1.0	-51.79	307.66	-0.23	-52.02
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=C(C)O1	REAL250004989024	1	37	0.0	-51.94	309.86	0.13	-51.81
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C(C)O1	REAL250004989025	0	33	0.0	-46.43	284.47	-1.36	-47.79
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989026	0	38	-1.0	-48.05	321.32	-0.33	-48.38
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989026	1	39	0.0	-50.66	322.27	-0.08	-50.74
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C(C)O1	REAL250004989027	0	34	0.0	-57.11	289.52	-0.20	-57.31
CC1=CC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C(C)O1	REAL250004989028	0	34	0.0	-67.86	304.73	-4.36	-72.22
CC1=CC(S(=O)(=O)[N-]C(=O)CNC(=O)CN)=C(C)O1	REAL250004989028	1	33	-1.0	-47.14	301.43	-4.76	-51.90
CC1=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C(C)O1	REAL250004989029	0	37	0.0	-44.55	320.86	1.52	-43.03
CC1=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C(C)O1	REAL250004989030	0	37	0.0	-54.77	320.73	1.22	-53.55
CC1=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C(C)O1	REAL250004989031	0	36	0.0	-42.58	306.35	0.47	-42.11
CC1=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=C(C)O1	REAL250004989032	0	39	0.0	-54.87	327.91	1.04	-53.83
CC1=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C(C)O1	REAL250004989033	0	34	0.0	-42.49	299.17	0.67	-41.82
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C(C)O1	REAL250004989034	0	37	0.0	-42.76	308.38	0.83	-41.93
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989035	0	33	0.0	-44.83	284.38	-0.38	-45.21
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=C(C)O1	REAL250004989036	0	35	-1.0	-46.39	300.29	-0.80	-47.19
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C(C)O1	REAL250004989036	1	36	0.0	-46.95	301.44	-0.50	-47.45
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C(C)O1	REAL250004989037	0	34	0.0	-45.69	290.63	-0.05	-45.74
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C(C)O1	REAL250004989038	0	37	0.0	-43.20	308.38	0.83	-42.37
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=C(C)O1	REAL250004989039	0	35	-1.0	-49.68	298.32	-0.83	-50.51
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C(C)O1	REAL250004989039	1	36	0.0	-48.68	300.13	-0.83	-49.51
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989040	0	38	-1.0	-46.69	318.35	-0.15	-46.84
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989040	1	39	0.0	-48.56	319.45	0.13	-48.43
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C(C)O1	REAL250004989041	0	35	0.0	-72.00	302.15	0.61	-71.39
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C(C)O1	REAL250004989042	0	37	0.0	-41.89	309.53	0.85	-41.04
CC1=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C(C)O1	REAL250004989043	0	35	0.0	-64.77	300.47	-0.61	-65.38
CC1=CC(S(=O)(=O)[N-]C(=O)C2CNCCO2)=C(C)O1	REAL250004989043	1	34	-1.0	-51.93	297.29	-1.97	-53.90
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989044	0	33	0.0	-44.52	289.19	-0.04	-44.56
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C(C)O1	REAL250004989045	0	34	0.0	-67.80	293.64	-1.00	-68.80
CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989046	0	35	-1.0	-49.84	303.74	-1.00	-50.84
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989046	1	36	0.0	-48.38	306.83	-0.67	-49.05
CC1=CC(S(=O)(=O)[N-]C(=O)C2CSCN2)=C(C)O1	REAL250004989047	0	31	-1.0	-48.45	288.69	-1.37	-49.82
CC1=CC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=C(C)O1	REAL250004989047	1	32	0.0	-43.96	291.23	-0.16	-44.12
COCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989048	0	36	-1.0	-50.90	315.92	-2.71	-53.61
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989048	1	37	0.0	-49.21	319.00	-2.38	-51.59
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989049	0	33	0.0	-44.82	284.39	-0.38	-45.20
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989050	0	38	-1.0	-49.70	325.24	-0.22	-49.92
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989050	1	39	0.0	-48.31	328.33	0.11	-48.20
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C(C)O1	REAL250004989051	0	33	0.0	-64.17	284.71	-1.54	-65.71
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=C(C)O1	REAL250004989052	0	37	0.0	-63.02	308.92	0.27	-62.75
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C(C)O1	REAL250004989053	0	33	0.0	-46.42	284.47	-1.36	-47.78
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C(C)O1	REAL250004989054	0	33	0.0	-45.33	284.47	-1.36	-46.69
CC1=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=C(C)O1	REAL250004989055	0	39	0.0	-44.28	319.57	-0.05	-44.33
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)=C(C)O1	REAL250004989056	0	32	-1.0	-52.59	295.47	-0.22	-52.81
CC1=CC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C(C)O1	REAL250004989057	0	33	-1.0	-48.43	289.10	-1.18	-49.61
CC1=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C(C)O1	REAL250004989057	1	34	0.0	-53.23	291.05	-0.90	-54.13
CC1=CC(S(=O)(=O)[N-]C(=O)C2COCCN2)=C(C)O1	REAL250004989058	0	34	-1.0	-47.82	296.55	-2.93	-50.75
CC1=CC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=C(C)O1	REAL250004989058	1	35	0.0	-42.82	299.55	-1.56	-44.38
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=C(C)O1	REAL250004989059	0	37	0.0	-46.96	308.83	0.56	-46.40
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)=C(C)O1	REAL250004989060	0	34	-1.0	-47.85	296.57	-2.94	-50.79
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=C(C)O1	REAL250004989060	1	35	0.0	-42.83	299.52	-1.54	-44.37
CC1=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C(C)O1	REAL250004989061	0	34	0.0	-63.97	301.12	-1.74	-65.71
CC1=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=C(C)O1	REAL250004989062	0	39	0.0	-65.75	323.18	-0.25	-66.00
CC1=CC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C(C)O1	REAL250004989063	0	36	0.0	-67.60	306.79	-0.69	-68.29
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C(C)O1	REAL250004989064	0	36	0.0	-43.41	299.67	-0.74	-44.15
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)=C(C)O1	REAL250004989065	0	34	0.0	-80.86	309.26	-1.05	-81.91
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)=C(C)O1	REAL250004989065	1	33	-1.0	-54.76	305.79	-1.45	-56.21
CC1=CC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)=C(C)O1	REAL250004989066	0	38	0.0	-47.04	314.89	0.74	-46.30
CC1=CC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=C(C)O1	REAL250004989067	0	34	0.0	-56.98	295.62	-0.17	-57.15
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989068	0	32	-1.0	-46.47	284.19	-1.74	-48.21
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989068	1	33	0.0	-46.87	285.33	-1.44	-48.31
CC1=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C(C)O1	REAL250004989069	0	37	0.0	-43.38	310.19	0.40	-42.98
COCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989070	0	33	-1.0	-47.76	296.65	-3.45	-51.21
CC1=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)=C(C)O1	REAL250004989071	0	38	0.0	-62.84	320.33	0.95	-61.89
CC1=CC(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)=C(C)O1	REAL250004989072	0	32	-1.0	-48.32	294.53	-1.53	-49.85
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=C(C)O1	REAL250004989073	0	39	0.0	-71.17	313.76	-0.21	-71.38
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)=C(C)O1	REAL250004989074	0	38	0.0	-68.04	319.46	1.22	-66.82
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C(C)O1	REAL250004989075	0	34	0.0	-56.69	292.07	-0.49	-57.18
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989076	0	34	0.0	-64.27	299.65	-2.02	-66.29
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989077	0	32	0.0	-46.56	294.93	0.45	-46.11
C#CCNCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989077	1	31	-1.0	-49.87	291.95	-0.93	-50.80
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)=C(C)O1	REAL250004989078	0	33	-1.0	-48.35	300.78	-0.36	-48.71
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)=C(C)O1	REAL250004989079	0	33	-1.0	-59.12	303.98	-0.88	-60.00
CC1=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=C(C)O1	REAL250004989080	0	39	0.0	-43.88	328.47	1.40	-42.48
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CCC1	REAL250004989081	0	37	0.0	-49.23	306.98	0.80	-48.43
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989082	0	36	0.0	-43.00	306.07	0.46	-42.54
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989083	0	39	0.0	-42.70	327.57	1.22	-41.48
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=C(C)O1	REAL250004989084	0	37	0.0	-40.90	316.03	1.18	-39.72
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C(C)O1	REAL250004989085	0	37	0.0	-66.55	309.83	0.61	-65.94
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C(C)O1	REAL250004989086	0	35	0.0	-64.76	300.44	-0.61	-65.37
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)=C(C)O1	REAL250004989086	1	34	-1.0	-51.91	297.27	-1.98	-53.89
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)=C(C)O1	REAL250004989087	0	32	-1.0	-57.08	296.51	-0.32	-57.40
CC1=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C(C)O1	REAL250004989088	0	37	0.0	-48.22	309.29	-0.25	-48.47
CC1=CC(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)=C(C)O1	REAL250004989089	0	36	-1.0	-49.74	315.31	-0.26	-50.00
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C(C)O1	REAL250004989089	1	37	0.0	-48.09	316.74	0.12	-47.97
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)=C(C)O1	REAL250004989090	0	31	-1.0	-55.37	291.22	-2.17	-57.54
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C(C)O1	REAL250004989091	0	35	0.0	-66.63	300.46	-0.60	-67.23
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)=C(C)O1	REAL250004989091	1	34	-1.0	-52.18	297.28	-1.97	-54.15
CC1=CC(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)=C(C)O1	REAL250004989092	0	36	-1.0	-50.52	310.58	-0.52	-51.04
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C(C)O1	REAL250004989092	1	37	0.0	-49.42	313.21	-0.10	-49.52
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989093	0	36	0.0	-58.73	306.45	0.34	-58.39
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989094	0	36	0.0	-45.56	300.64	0.31	-45.25
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C(C)O1	REAL250004989095	0	34	0.0	-66.55	293.06	-1.04	-67.59
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C(C)O1	REAL250004989096	0	36	0.0	-65.04	301.00	-0.91	-65.95
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)=C(C)O1	REAL250004989097	0	32	-1.0	-58.66	296.37	-1.18	-59.84
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989098	0	39	0.0	-68.31	332.06	1.24	-67.07
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)=C(C)O1	REAL250004989099	0	31	-1.0	-43.91	286.76	-1.55	-45.46
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=C(C)O1	REAL250004989099	1	32	0.0	-42.17	289.37	-0.18	-42.35
CC1=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=C(C)O1	REAL250004989100	0	37	0.0	-46.14	310.23	0.54	-45.60
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)=C(C)O1	REAL250004989101	0	33	-1.0	-50.41	297.49	-5.61	-56.02
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C(C)O1	REAL250004989102	0	35	0.0	-40.51	296.51	-2.79	-43.30
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989103	0	37	0.0	-43.33	317.37	-2.24	-45.57
CC1=CC(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)=C(C)O1	REAL250004989104	0	38	0.0	-60.12	317.16	1.31	-58.81
CC1=CC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C(C)O1	REAL250004989105	0	33	-1.0	-50.37	289.67	-0.81	-51.18
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C(C)O1	REAL250004989105	1	34	0.0	-49.78	292.85	-0.71	-50.49
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C(C)O1	REAL250004989106	0	36	0.0	-69.85	305.99	-0.91	-70.76
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989107	0	33	0.0	-44.65	284.38	-0.38	-45.03
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)OC(C)=C2)CC1	REAL250004989108	0	34	0.0	-51.16	295.12	0.55	-50.61
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989109	0	38	-1.0	-46.59	327.19	-0.19	-46.78
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989109	1	39	0.0	-47.24	328.32	0.11	-47.13
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)=C(C)O1	REAL250004989110	0	32	-1.0	-50.93	295.85	-0.20	-51.13
CC1=CC(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)=C(C)O1	REAL250004989111	0	36	-1.0	-49.95	305.46	-0.10	-50.05
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C(C)O1	REAL250004989112	0	37	0.0	-69.37	310.05	-0.41	-69.78
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C(C)O1	REAL250004989113	0	32	0.0	-67.65	284.52	-0.30	-67.95
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C(C)O1	REAL250004989114	0	35	0.0	-67.05	299.71	0.62	-66.43
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989115	0	33	-1.0	-46.22	297.48	-1.22	-47.44
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989115	1	34	0.0	-46.88	298.57	-0.90	-47.78
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C(C)O1	REAL250004989116	0	33	-1.0	-52.69	289.49	-4.75	-57.44
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C(C)O1	REAL250004989117	0	33	-1.0	-52.69	289.49	-4.75	-57.44
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C(C)O1	REAL250004989118	0	37	0.0	-59.85	308.42	0.52	-59.33
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)=C(C)O1	REAL250004989119	0	34	0.0	-54.57	305.67	-1.11	-55.68
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)=C(C)O1	REAL250004989119	1	33	-1.0	-50.59	302.17	-1.52	-52.11
CC1=CC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])=C(C)O1	REAL250004989120	0	34	0.0	-76.16	311.84	-0.85	-77.01
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C(C)O1	REAL250004989121	0	37	0.0	-43.40	310.20	0.40	-43.00
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C(C)O1	REAL250004989122	0	37	0.0	-44.77	314.38	0.18	-44.59
CC1=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)=C(C)O1	REAL250004989123	0	34	0.0	-51.98	304.03	-1.17	-53.15
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)=C(C)O1	REAL250004989124	0	38	-1.0	-48.35	313.84	-0.54	-48.89
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=C(C)O1	REAL250004989124	1	39	0.0	-50.83	315.00	-0.24	-51.07
CC1=CC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=C(C)O1	REAL250004989125	0	37	0.0	-69.34	322.07	-2.03	-71.37
CC1=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)=C(C)O1	REAL250004989126	0	38	0.0	-46.80	318.28	1.40	-45.40
CC1=CC(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)=C(C)O1	REAL250004989127	0	33	-1.0	-54.93	303.74	-1.28	-56.21
CC1=CC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=C(C)O1	REAL250004989128	0	37	0.0	-68.76	317.75	-0.22	-68.98
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C(C)O1	REAL250004989129	0	37	0.0	-70.86	314.46	-0.30	-71.16
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C(C)O1	REAL250004989130	0	37	0.0	-58.24	309.63	-0.48	-58.72
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989131	0	39	0.0	-66.56	325.24	0.12	-66.44
CC1=CC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C(C)O1	REAL250004989132	0	37	0.0	-66.47	315.72	0.02	-66.45
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989133	0	36	0.0	-55.89	310.74	0.50	-55.39
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989134	0	36	-1.0	-49.27	314.66	-2.54	-51.81
CC1=CC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=C(C)O1	REAL250004989135	0	34	-1.0	-48.57	297.82	-0.68	-49.25
CC1=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C(C)O1	REAL250004989135	1	35	0.0	-52.85	301.14	-0.41	-53.26
CC1=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C(C)O1	REAL250004989136	0	33	0.0	-67.69	295.28	-1.39	-69.08
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)=C(C)O1	REAL250004989137	0	33	-1.0	-58.60	301.78	-1.45	-60.05
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989138	0	37	0.0	-55.41	323.54	1.06	-54.35
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=C(C)O1	REAL250004989139	0	30	-1.0	-52.04	276.31	-1.11	-53.15
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)=C(C)O1	REAL250004989140	0	32	-1.0	-54.07	300.29	-2.22	-56.29
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)=C(C)O1	REAL250004989140	1	33	0.0	-84.33	303.75	-1.82	-86.15
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C(C)O1	REAL250004989141	0	37	0.0	-58.98	308.52	-0.23	-59.21
CC1=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C(C)O1	REAL250004989142	0	35	0.0	-70.93	307.78	-0.35	-71.28
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C(C)O1	REAL250004989143	0	30	-1.0	-50.67	277.00	-1.12	-51.79
CC1=CC(S(=O)(=O)[N-]C(=O)CCCON)=C(C)O1	REAL250004989144	0	33	-1.0	-50.84	298.55	-1.39	-52.23
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)=C(C)O1	REAL250004989145	0	34	0.0	-70.22	308.00	-2.93	-73.15
CC1=CC(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)=C(C)O1	REAL250004989145	1	34	0.0	-87.11	307.91	-2.92	-90.03
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)=C(C)O1	REAL250004989145	1	33	-1.0	-47.70	304.54	-3.34	-51.04
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989146	0	33	-1.0	-47.48	296.65	-3.45	-50.93
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=C(C)O1	REAL250004989147	0	39	0.0	-44.30	319.55	-0.05	-44.35
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=C(C)O1	REAL250004989148	0	39	0.0	-45.51	319.57	-0.05	-45.56
CC1=CC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)=C(C)O1	REAL250004989149	0	38	0.0	-48.65	321.77	0.74	-47.91
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=C(C)O1	REAL250004989150	0	33	-1.0	-52.72	292.47	-0.37	-53.09
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)=C(C)O1	REAL250004989151	0	38	0.0	-67.12	320.73	1.06	-66.06
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989152	0	36	0.0	-45.53	302.89	-0.55	-46.08
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989153	0	36	0.0	-44.45	302.92	-0.56	-45.01
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C(C)O1	REAL250004989154	0	37	0.0	-57.85	309.82	-0.43	-58.28
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C(C)O1	REAL250004989155	0	29	-1.0	-45.05	269.51	-2.43	-47.48
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989156	0	36	-1.0	-45.96	319.02	-2.54	-48.50
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989157	0	35	-1.0	-49.80	303.74	-1.00	-50.80
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)OC(C)=C1	REAL250004989157	1	36	0.0	-47.27	306.82	-0.67	-47.94
CC1=CC(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])=C(C)O1	REAL250004989158	0	36	0.0	-60.96	311.16	-0.88	-61.84
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=C(C)O1	REAL250004989159	0	37	0.0	-45.33	310.63	0.09	-45.24
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C(C)O1	REAL250004989160	0	31	0.0	-65.64	279.48	-1.51	-67.15
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)=C(C)O1	REAL250004989161	0	38	0.0	-58.74	316.33	-0.10	-58.84
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)=C(C)O1	REAL250004989162	0	38	0.0	-73.56	315.74	1.04	-72.52
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)=C(C)O1	REAL250004989163	0	38	0.0	-70.96	314.56	1.26	-69.70
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=C(C)O1	REAL250004989164	0	37	0.0	-67.63	312.87	-0.47	-68.10
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)=C(C)O1	REAL250004989165	0	38	0.0	-71.52	324.73	0.43	-71.09
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)=C(C)O1	REAL250004989166	0	38	0.0	-55.87	314.91	0.95	-54.92
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)=C(C)O1	REAL250004989167	0	38	0.0	-58.38	319.82	1.01	-57.37
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C(C)O1	REAL250004989168	0	35	0.0	-77.78	304.69	-0.27	-78.05
CC1=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C(C)O1	REAL250004989169	0	35	0.0	-60.97	299.88	0.41	-60.56
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)=C(C)O1	REAL250004989170	0	38	0.0	-44.32	312.37	1.07	-43.25
CC1=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=C(C)O1	REAL250004989171	0	37	0.0	-59.19	310.85	0.47	-58.72
CC1=CC=NC2=C(S(=O)(=O)[N-]C(=O)C(C)N)C=CC=C12	REAL250004989172	0	34	-1.0	-60.02	298.47	-0.95	-60.97
CC1=CC=NC2=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=CC=C12	REAL250004989172	1	35	0.0	-55.88	301.79	-0.63	-56.51
CC1=CC=NC2=C(S(=O)(=O)[N-]C(=O)CON)C=CC=C12	REAL250004989173	0	32	-1.0	-64.91	291.01	-0.19	-65.10
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=C(C)C=CN=C12	REAL250004989174	0	35	0.0	-52.93	302.41	0.73	-52.20
CC1=CC=NC2=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=CC=C12	REAL250004989175	0	34	-1.0	-60.06	298.48	-0.95	-61.01
CC1=CC=NC2=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=CC=C12	REAL250004989175	1	35	0.0	-55.75	301.40	-0.57	-56.32
CC1=CC=NC2=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=CC=C12	REAL250004989176	0	34	-1.0	-60.20	298.48	-0.95	-61.15
CC1=CC=NC2=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=CC=C12	REAL250004989176	1	35	0.0	-55.86	301.79	-0.63	-56.49
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989177	0	29	0.0	-62.20	287.00	-1.23	-63.43
CC(N)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989178	0	25	-1.0	-43.06	261.76	-2.39	-45.45
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989178	1	26	0.0	-44.17	264.66	-2.00	-46.17
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989179	0	28	-1.0	-42.92	280.43	-1.58	-44.50
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989179	1	29	0.0	-43.20	283.52	-1.24	-44.44
NOCC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989180	0	23	-1.0	-44.17	254.29	-1.62	-45.79
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989181	0	26	0.0	-41.40	265.69	-0.70	-42.10
NC1(C(=O)[N-]S(=O)(=O)C2=CSC([N+](=O)[O-])=C2)CC1	REAL250004989182	0	26	-1.0	-41.77	271.40	-1.45	-43.22
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989183	0	29	0.0	-52.30	287.25	-0.15	-52.45
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989184	0	29	0.0	-40.55	282.66	-1.17	-41.72
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989185	0	25	-1.0	-43.04	261.76	-2.38	-45.42
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989185	1	26	0.0	-43.96	265.07	-2.05	-46.01
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989186	0	29	0.0	-40.15	282.57	-0.19	-40.34
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989187	0	25	-1.0	-39.80	261.76	-2.38	-42.18
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989187	1	26	0.0	-44.15	264.68	-1.99	-46.14
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989188	0	29	0.0	-39.75	287.37	0.15	-39.60
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989189	0	29	0.0	-40.02	282.56	-0.19	-40.21
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989190	0	29	0.0	-58.00	282.89	-1.34	-59.34
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989191	0	29	0.0	-40.52	282.65	-1.17	-41.69
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989192	0	29	0.0	-40.57	282.66	-1.17	-41.74
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989193	0	28	-1.0	-43.26	280.43	-1.58	-44.84
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989193	1	29	0.0	-42.33	283.52	-1.24	-43.57
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989194	0	29	0.0	-39.99	282.57	-0.19	-40.18
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989195	0	26	-1.0	-45.52	274.26	-0.88	-46.40
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989196	0	26	-1.0	-44.28	275.19	-0.93	-45.21
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989197	0	25	-1.0	-37.21	268.24	-2.24	-39.45
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC([N+](=O)[O-])=C1	REAL250004989198	0	27	0.0	-59.94	275.86	-1.27	-61.21
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004989199	0	38	-1.0	-49.39	321.28	-1.73	-51.12
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004989199	1	39	0.0	-48.11	323.73	-1.17	-49.28
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004989200	0	38	-1.0	-46.38	323.33	-1.67	-48.05
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004989200	1	39	0.0	-48.55	325.24	-1.19	-49.74
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989201	0	39	0.0	-44.87	326.66	-1.06	-45.93
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004989202	0	37	0.0	-43.13	310.35	-0.45	-43.58
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989203	0	39	0.0	-44.90	326.66	-1.06	-45.96
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004989204	0	38	0.0	-73.24	321.20	-0.95	-74.19
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004989205	0	38	0.0	-47.88	315.91	-0.09	-47.97
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004989206	0	33	-1.0	-52.84	302.27	-1.67	-54.51
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004989207	0	35	0.0	-49.12	300.35	-0.97	-50.09
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004989208	0	38	0.0	-47.10	315.06	-0.33	-47.43
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989209	0	36	-1.0	-49.15	318.79	-1.71	-50.86
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989209	1	37	0.0	-47.87	321.88	-1.38	-49.25
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004989210	0	37	0.0	-54.98	309.79	-0.72	-55.70
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004989211	0	38	0.0	-73.20	315.01	0.17	-73.03
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004989212	0	36	0.0	-69.46	304.73	-2.04	-71.50
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004989213	0	34	0.0	-51.12	297.36	-2.17	-53.29
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004989214	0	36	0.0	-44.38	303.12	-2.11	-46.49
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004989215	0	35	0.0	-79.07	306.86	-1.68	-80.75
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004989216	0	37	0.0	-47.83	312.01	-1.16	-48.99
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004989217	0	36	-1.0	-47.96	328.80	-1.73	-49.69
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004989217	1	37	0.0	-53.82	329.93	-1.42	-55.24
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)C1	REAL250004989218	0	37	0.0	-62.01	317.37	-0.47	-62.48
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004989219	0	34	0.0	-77.89	311.79	-2.32	-80.21
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004989219	1	33	-1.0	-52.62	308.33	-2.73	-55.35
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004989220	0	33	-1.0	-48.42	297.13	-2.18	-50.60
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989221	0	37	0.0	-70.87	317.24	-2.67	-73.54
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004989222	0	37	0.0	-63.00	318.20	-1.41	-64.41
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004989223	0	38	0.0	-83.32	326.10	-0.91	-84.23
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004989224	0	37	0.0	-72.20	315.26	-1.46	-73.66
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004989225	0	37	0.0	-41.95	305.83	-1.42	-43.37
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004989226	0	34	0.0	-59.41	294.10	-2.01	-61.42
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004989227	0	35	0.0	-45.46	299.39	-0.48	-45.94
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004989228	0	35	0.0	-47.26	296.89	-2.18	-49.44
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004989229	0	32	-1.0	-52.26	298.92	-6.24	-58.50
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004989229	1	33	0.0	-59.19	300.58	-5.79	-64.98
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004989230	0	35	0.0	-43.23	292.73	-0.69	-43.92
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004989231	0	38	0.0	-38.45	304.49	0.40	-38.05
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004989232	0	38	0.0	-60.24	310.69	-0.55	-60.79
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004989233	0	38	0.0	-47.57	315.65	0.14	-47.43
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004989234	0	34	0.0	-44.02	289.88	-1.23	-45.25
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004989235	0	37	0.0	-66.71	310.64	-0.70	-67.41
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004989236	0	33	-1.0	-54.51	302.84	-0.57	-55.08
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004989237	0	33	-1.0	-55.09	300.88	-0.51	-55.60
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004989238	0	33	0.0	-67.60	291.05	-2.70	-70.30
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004989239	0	37	0.0	-61.70	308.69	-0.67	-62.37
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004989240	0	35	-1.0	-48.89	297.30	-2.21	-51.10
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004989240	1	36	0.0	-47.49	302.37	-2.10	-49.59
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004989241	0	38	-1.0	-49.36	323.12	-1.78	-51.14
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004989241	1	39	0.0	-48.54	325.26	-1.19	-49.73
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004989242	0	36	0.0	-72.68	312.55	-1.91	-74.59
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004989243	0	33	-1.0	-50.65	299.73	-6.88	-57.53
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989244	0	32	-1.0	-49.27	284.48	-3.04	-52.31
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989244	1	33	0.0	-46.82	287.55	-2.71	-49.53
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004989245	0	33	-1.0	-51.00	296.29	-0.18	-51.18
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004989246	0	38	-1.0	-46.38	315.23	-1.54	-47.92
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004989247	0	36	-1.0	-48.20	307.54	-1.84	-50.04
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004989247	1	37	0.0	-52.45	309.62	-1.58	-54.03
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004989248	0	39	0.0	-74.48	334.05	-1.12	-75.60
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004989249	0	30	-1.0	-47.50	273.62	-2.87	-50.37
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989250	0	33	0.0	-57.31	291.29	-1.61	-58.92
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004989251	0	35	0.0	-41.33	299.30	-0.51	-41.84
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004989252	0	36	-1.0	-50.29	311.24	-1.50	-51.79
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004989252	1	37	0.0	-48.67	311.71	-1.11	-49.78
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004989253	0	33	0.0	-45.60	286.71	-2.63	-48.23
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989254	0	38	-1.0	-50.47	321.89	-1.75	-52.22
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989254	1	39	0.0	-48.35	324.51	-1.34	-49.69
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004989255	0	34	0.0	-59.53	290.93	-1.45	-60.98
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004989256	0	34	0.0	-67.69	306.97	-5.63	-73.32
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004989256	1	33	-1.0	-47.27	303.67	-6.03	-53.30
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004989257	0	37	0.0	-43.86	323.10	0.25	-43.61
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004989258	0	37	0.0	-53.90	322.97	-0.05	-53.95
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004989259	0	36	0.0	-41.89	308.59	-0.79	-42.68
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004989260	0	39	0.0	-54.02	330.15	-0.23	-54.25
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004989261	0	34	0.0	-41.87	301.41	-0.60	-42.47
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004989262	0	37	0.0	-42.44	308.76	-0.40	-42.84
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989263	0	33	0.0	-44.26	284.79	-1.61	-45.87
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004989264	0	35	-1.0	-45.78	299.25	-2.19	-47.97
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004989264	1	36	0.0	-46.80	301.85	-1.73	-48.53
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004989265	0	34	0.0	-44.89	291.06	-1.29	-46.18
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004989266	0	37	0.0	-42.60	308.77	-0.40	-43.00
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004989267	0	35	-1.0	-50.03	297.49	-2.38	-52.41
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004989267	1	36	0.0	-47.51	302.36	-2.10	-49.61
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989268	0	38	-1.0	-46.10	320.60	-1.42	-47.52
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989268	1	39	0.0	-47.48	319.85	-1.09	-48.57
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004989269	0	35	0.0	-71.14	302.48	-0.64	-71.78
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004989270	0	37	0.0	-42.63	310.10	-0.39	-43.02
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004989271	0	35	0.0	-64.37	300.87	-1.84	-66.21
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004989271	1	34	-1.0	-51.74	297.69	-3.20	-54.94
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989272	0	33	0.0	-43.83	291.42	-1.31	-45.14
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004989273	0	34	0.0	-67.52	295.90	-2.28	-69.80
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989274	0	35	-1.0	-49.22	305.98	-2.27	-51.49
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989274	1	36	0.0	-47.14	309.06	-1.94	-49.08
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004989275	0	31	-1.0	-47.93	289.12	-2.61	-50.54
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004989275	1	32	0.0	-42.18	291.87	-1.39	-43.57
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989276	0	36	-1.0	-50.25	318.16	-3.98	-54.23
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989276	1	37	0.0	-49.33	321.24	-3.65	-52.98
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989277	0	33	0.0	-44.08	286.63	-1.65	-45.73
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989278	0	38	-1.0	-49.20	327.48	-1.49	-50.69
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989278	1	39	0.0	-47.14	330.56	-1.16	-48.30
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004989279	0	33	0.0	-62.90	286.95	-2.80	-65.70
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004989280	0	37	0.0	-55.09	308.98	-0.93	-56.02
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004989281	0	33	0.0	-45.48	286.71	-2.63	-48.11
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004989282	0	33	0.0	-45.61	286.71	-2.63	-48.24
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004989283	0	39	0.0	-44.58	321.81	-1.31	-45.89
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004989284	0	32	-1.0	-52.19	295.86	-1.44	-53.63
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004989285	0	33	-1.0	-47.75	289.50	-2.40	-50.15
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004989285	1	34	0.0	-50.91	291.42	-2.09	-53.00
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004989286	0	34	-1.0	-48.15	297.68	-4.13	-52.28
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250004989286	1	35	0.0	-42.36	299.95	-2.79	-45.15
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004989287	0	37	0.0	-46.12	311.05	-0.71	-46.83
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004989288	0	34	-1.0	-47.75	296.97	-4.17	-51.92
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250004989288	1	35	0.0	-42.57	299.94	-2.79	-45.36
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004989289	0	34	0.0	-63.83	303.36	-3.01	-66.84
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004989290	0	39	0.0	-64.15	325.42	-1.52	-65.67
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004989291	0	36	0.0	-65.99	309.03	-1.96	-67.95
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004989292	0	36	0.0	-43.23	301.98	-2.00	-45.23
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004989293	0	34	0.0	-80.07	309.66	-2.27	-82.34
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004989293	1	33	-1.0	-54.48	306.20	-2.69	-57.17
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004989294	0	38	0.0	-46.33	315.32	-0.49	-46.82
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004989295	0	34	0.0	-58.82	296.73	-1.39	-60.21
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989296	0	32	-1.0	-49.18	282.65	-3.00	-52.18
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989296	1	33	0.0	-46.75	285.73	-2.66	-49.41
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004989297	0	37	0.0	-43.80	310.63	-0.84	-44.64
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989298	0	33	-1.0	-47.27	298.89	-4.72	-51.99
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004989299	0	38	0.0	-61.48	320.74	-0.29	-61.77
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004989300	0	32	-1.0	-47.55	295.24	-2.65	-50.20
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004989301	0	39	0.0	-70.22	316.00	-1.48	-71.70
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004989302	0	38	0.0	-66.86	321.70	-0.04	-66.90
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004989303	0	34	0.0	-56.24	292.49	-1.71	-57.95
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989304	0	34	0.0	-65.59	297.84	-3.17	-68.76
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989305	0	32	0.0	-45.76	297.17	-0.81	-46.57
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989305	1	31	-1.0	-49.50	294.19	-2.19	-51.69
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004989306	0	33	-1.0	-48.12	301.19	-1.58	-49.70
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004989307	0	33	-1.0	-58.94	304.38	-2.10	-61.04
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004989308	0	39	0.0	-43.22	330.71	0.13	-43.09
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CCC1	REAL250004989309	0	37	0.0	-48.40	307.40	-0.44	-48.84
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989310	0	36	0.0	-42.42	308.31	-0.82	-43.24
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989311	0	39	0.0	-42.10	329.80	-0.06	-42.16
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004989312	0	37	0.0	-40.35	318.30	-0.09	-40.44
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004989313	0	37	0.0	-65.83	312.06	-0.66	-66.49
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004989314	0	35	0.0	-64.30	300.87	-1.84	-66.14
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004989314	1	34	-1.0	-51.74	297.70	-3.20	-54.94
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004989315	0	32	-1.0	-56.66	296.91	-1.55	-58.21
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004989316	0	37	0.0	-46.93	311.50	-1.52	-48.45
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004989317	0	36	-1.0	-46.10	318.56	-1.51	-47.61
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004989317	1	37	0.0	-47.19	319.01	-1.15	-48.34
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004989318	0	31	-1.0	-54.98	291.62	-3.40	-58.38
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004989319	0	35	0.0	-64.58	300.87	-1.84	-66.42
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004989319	1	34	-1.0	-51.71	297.66	-3.20	-54.91
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004989320	0	36	-1.0	-49.60	312.40	-1.72	-51.32
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004989320	1	37	0.0	-48.03	315.44	-1.37	-49.40
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989321	0	36	0.0	-58.10	308.69	-0.93	-59.03
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989322	0	36	0.0	-44.90	302.88	-0.96	-45.86
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004989323	0	34	0.0	-66.35	295.29	-2.31	-68.66
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004989324	0	36	0.0	-64.04	303.24	-2.19	-66.23
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004989325	0	32	-1.0	-58.24	298.59	-2.45	-60.69
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989326	0	39	0.0	-67.58	334.29	-0.03	-67.61
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004989327	0	31	-1.0	-43.61	289.03	-2.82	-46.43
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004989327	1	32	0.0	-43.34	291.64	-1.39	-44.73
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004989328	0	37	0.0	-45.09	311.40	-0.71	-45.80
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004989329	0	33	-1.0	-49.35	302.21	-6.90	-56.25
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004989330	0	35	0.0	-42.38	296.95	-4.03	-46.41
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989331	0	37	0.0	-43.54	317.77	-3.46	-47.00
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004989332	0	38	0.0	-59.89	317.56	0.09	-59.80
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004989333	0	33	-1.0	-49.95	290.10	-2.05	-52.00
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004989333	1	34	0.0	-47.00	296.42	-1.78	-48.78
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004989334	0	36	0.0	-69.23	308.23	-2.18	-71.41
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989335	0	33	0.0	-44.09	286.61	-1.65	-45.74
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)N=C2C)CC1	REAL250004989336	0	34	0.0	-49.57	295.52	-0.68	-50.25
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989337	0	38	-1.0	-46.15	329.42	-1.46	-47.61
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989337	1	39	0.0	-47.18	330.55	-1.16	-48.34
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004989338	0	32	-1.0	-50.50	298.08	-1.47	-51.97
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004989339	0	36	-1.0	-46.22	307.48	-1.32	-47.54
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004989340	0	37	0.0	-69.12	311.24	-1.60	-70.72
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004989341	0	32	0.0	-66.25	284.92	-1.53	-67.78
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004989342	0	35	0.0	-65.00	301.95	-0.65	-65.65
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989343	0	33	-1.0	-45.71	299.71	-2.49	-48.20
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989343	1	34	0.0	-44.62	301.88	-2.19	-46.81
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004989344	0	33	-1.0	-51.92	289.90	-5.98	-57.90
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004989345	0	33	-1.0	-51.92	289.90	-5.98	-57.90
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004989346	0	37	0.0	-61.19	310.49	-0.72	-61.91
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004989347	0	34	0.0	-54.99	306.06	-2.34	-57.33
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004989347	1	33	-1.0	-53.99	302.60	-2.74	-56.73
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004989348	0	34	0.0	-75.45	314.09	-2.12	-77.57
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004989349	0	37	0.0	-43.82	310.62	-0.84	-44.66
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004989350	0	37	0.0	-43.88	314.82	-1.05	-44.93
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004989351	0	34	0.0	-52.51	304.41	-2.40	-54.91
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004989352	0	38	-1.0	-50.81	314.65	-1.91	-52.72
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004989352	1	39	0.0	-48.10	317.27	-1.52	-49.62
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004989353	0	37	0.0	-68.47	324.31	-3.30	-71.77
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004989354	0	38	0.0	-45.04	318.89	0.17	-44.87
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004989355	0	33	-1.0	-54.64	305.98	-2.55	-57.19
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004989356	0	37	0.0	-67.37	319.99	-1.49	-68.86
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004989357	0	37	0.0	-74.99	317.14	-1.55	-76.54
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004989358	0	37	0.0	-55.80	309.50	-1.66	-57.46
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989359	0	39	0.0	-64.97	327.47	-1.15	-66.12
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004989360	0	37	0.0	-64.93	317.96	-1.25	-66.18
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989361	0	36	0.0	-55.03	312.98	-0.76	-55.79
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989362	0	36	-1.0	-48.65	315.07	-3.77	-52.42
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004989363	0	34	-1.0	-47.95	298.25	-1.92	-49.87
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004989363	1	35	0.0	-50.90	301.57	-1.65	-52.55
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004989364	0	33	0.0	-67.67	297.52	-2.66	-70.33
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004989365	0	33	-1.0	-58.22	302.18	-2.68	-60.90
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989366	0	37	0.0	-54.63	325.78	-0.21	-54.84
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004989367	0	30	-1.0	-51.70	276.71	-2.33	-54.03
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004989368	0	32	-1.0	-53.80	302.53	-3.49	-57.29
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004989368	1	33	0.0	-84.14	305.99	-3.08	-87.22
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004989369	0	37	0.0	-62.26	311.56	-1.71	-63.97
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004989370	0	35	0.0	-69.14	306.35	-1.54	-70.68
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004989371	0	30	-1.0	-51.59	278.53	-2.38	-53.97
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250004989372	0	33	-1.0	-50.39	300.79	-2.66	-53.05
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004989373	0	34	0.0	-69.71	310.22	-4.20	-73.91
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004989373	1	34	0.0	-86.33	308.31	-4.15	-90.48
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004989373	1	33	-1.0	-47.50	306.76	-4.61	-52.11
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989374	0	33	-1.0	-45.45	299.41	-4.79	-50.24
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004989375	0	39	0.0	-43.30	318.90	-1.21	-44.51
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004989376	0	39	0.0	-43.22	319.31	-1.22	-44.44
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004989377	0	38	0.0	-48.07	322.32	-0.54	-48.61
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004989378	0	33	-1.0	-51.97	294.71	-1.64	-53.61
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004989379	0	38	0.0	-66.58	319.31	-0.13	-66.71
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989380	0	36	0.0	-44.63	305.16	-1.83	-46.46
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989381	0	36	0.0	-44.63	305.16	-1.83	-46.46
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004989382	0	37	0.0	-56.44	310.22	-1.66	-58.10
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004989383	0	29	-1.0	-45.08	271.75	-3.70	-48.78
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989384	0	36	-1.0	-47.42	320.74	-3.75	-51.17
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989385	0	35	-1.0	-46.14	307.92	-2.24	-48.38
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C	REAL250004989385	1	36	0.0	-47.19	307.23	-1.90	-49.09
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004989386	0	36	0.0	-69.70	312.70	-2.13	-71.83
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004989387	0	37	0.0	-49.64	311.04	-1.21	-50.85
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004989388	0	31	0.0	-64.69	278.08	-2.69	-67.38
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004989389	0	38	0.0	-59.81	316.73	-1.32	-61.13
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004989390	0	38	0.0	-72.65	316.17	-0.20	-72.85
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004989391	0	38	0.0	-69.97	314.94	0.04	-69.93
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004989392	0	37	0.0	-67.52	313.29	-1.72	-69.24
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004989393	0	38	0.0	-71.44	325.16	-0.81	-72.25
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004989394	0	38	0.0	-52.64	315.42	-0.28	-52.92
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004989395	0	38	0.0	-57.11	320.66	-0.25	-57.36
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004989396	0	35	0.0	-76.82	305.05	-1.51	-78.33
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004989397	0	35	0.0	-60.21	300.32	-0.81	-61.02
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004989398	0	38	0.0	-43.41	312.80	-0.17	-43.58
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004989399	0	37	0.0	-58.53	313.09	-0.80	-59.33
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)S1	REAL250004989400	0	33	-1.0	-46.30	303.31	-3.44	-49.74
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)S1	REAL250004989400	1	34	0.0	-46.02	304.39	-3.15	-49.17
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)S1	REAL250004989401	0	33	-1.0	-49.32	301.29	-3.48	-52.80
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)S1	REAL250004989401	1	34	0.0	-48.09	303.43	-2.88	-50.97
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989402	0	34	0.0	-44.37	304.83	-2.75	-47.12
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)S1	REAL250004989403	0	32	0.0	-45.01	290.17	-2.18	-47.19
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989404	0	34	0.0	-45.24	304.62	-2.75	-47.99
CC1=NN=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)S1	REAL250004989405	0	30	0.0	-45.70	280.41	-2.71	-48.41
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989406	0	31	-1.0	-49.27	296.75	-3.40	-52.67
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989406	1	32	0.0	-48.65	299.84	-3.07	-51.72
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)S1	REAL250004989407	0	32	0.0	-56.75	285.97	-2.57	-59.32
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])S1	REAL250004989408	0	31	0.0	-70.63	282.69	-3.74	-74.37
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)S1	REAL250004989409	0	29	0.0	-50.66	277.35	-3.88	-54.54
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])S1	REAL250004989410	0	31	0.0	-46.07	277.69	-3.70	-49.77
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)S1	REAL250004989411	0	30	0.0	-76.65	285.04	-3.37	-80.02
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)S1	REAL250004989412	0	32	0.0	-47.44	291.88	-2.92	-50.36
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)C1	REAL250004989413	0	32	0.0	-61.36	294.89	-2.20	-63.56
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989414	0	32	0.0	-71.13	295.23	-4.34	-75.47
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)S1	REAL250004989415	0	32	0.0	-61.88	295.91	-3.10	-64.98
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)S1	REAL250004989416	0	32	0.0	-71.16	295.27	-3.20	-74.36
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])S1	REAL250004989417	0	32	0.0	-39.31	285.74	-3.17	-42.48
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])S1	REAL250004989418	0	29	0.0	-60.77	273.90	-3.74	-64.51
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)S1	REAL250004989419	0	30	0.0	-44.67	279.38	-2.21	-46.88
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])S1	REAL250004989420	0	30	0.0	-44.70	276.99	-3.93	-48.63
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)S1	REAL250004989421	0	30	0.0	-42.87	272.77	-2.43	-45.30
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)S1	REAL250004989422	0	29	0.0	-43.19	269.89	-2.98	-46.17
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)S1	REAL250004989423	0	32	0.0	-65.20	288.81	-2.40	-67.60
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)S1	REAL250004989424	0	28	-1.0	-54.33	281.01	-2.26	-56.59
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)S1	REAL250004989425	0	28	-1.0	-55.30	280.68	-2.24	-57.54
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])S1	REAL250004989426	0	28	0.0	-68.39	269.01	-4.39	-72.78
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)S1	REAL250004989427	0	32	0.0	-62.84	288.48	-2.40	-65.24
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)N)S1	REAL250004989428	0	24	-1.0	-48.73	243.47	-5.48	-54.21
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])S1	REAL250004989428	1	25	0.0	-49.31	247.08	-5.21	-54.52
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)S1	REAL250004989429	0	30	-1.0	-46.96	279.25	-4.09	-51.05
CC1=NN=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)S1	REAL250004989429	1	31	0.0	-49.60	280.33	-3.79	-53.39
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)S1	REAL250004989430	0	33	-1.0	-46.63	303.10	-3.39	-50.02
CC1=NN=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)S1	REAL250004989430	1	34	0.0	-48.79	304.18	-3.14	-51.93
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])S1	REAL250004989431	0	31	0.0	-73.20	290.51	-3.60	-76.80
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)S1	REAL250004989432	0	28	-1.0	-49.73	277.70	-8.57	-58.30
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989433	0	27	-1.0	-49.19	262.65	-4.73	-53.92
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989433	1	28	0.0	-46.04	265.74	-4.41	-50.45
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)S1	REAL250004989434	0	28	-1.0	-51.32	275.69	-1.91	-53.23
CC1=NN=C(S(=O)(=O)[N-]C(=O)CON)S1	REAL250004989435	0	22	-1.0	-50.44	236.30	-4.77	-55.21
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989436	0	25	0.0	-46.79	247.70	-3.85	-50.64
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)S1	REAL250004989437	0	33	-1.0	-49.54	293.28	-3.31	-52.85
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)S1	REAL250004989438	0	31	-1.0	-48.60	285.50	-3.53	-52.13
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)S1	REAL250004989438	1	32	0.0	-48.10	289.63	-3.33	-51.43
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])S1	REAL250004989439	0	34	0.0	-74.82	312.01	-2.82	-77.64
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)S1	REAL250004989440	0	25	-1.0	-47.24	253.63	-4.62	-51.86
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989441	0	28	0.0	-58.21	269.26	-3.30	-61.51
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)S1	REAL250004989442	0	30	0.0	-42.49	279.10	-2.24	-44.73
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)S1	REAL250004989443	0	31	-1.0	-47.14	289.40	-3.14	-50.28
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)S1	REAL250004989443	1	32	0.0	-44.75	291.73	-2.84	-47.59
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])S1	REAL250004989444	0	28	0.0	-46.16	264.67	-4.32	-50.48
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989445	0	33	-1.0	-50.98	300.12	-3.40	-54.38
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989445	1	34	0.0	-49.48	302.47	-3.03	-52.51
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)S1	REAL250004989446	0	29	0.0	-60.50	270.73	-3.18	-63.68
CC1=NN=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])S1	REAL250004989447	0	29	0.0	-68.28	284.93	-7.32	-75.60
CC1=NN=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)S1	REAL250004989447	1	28	-1.0	-47.29	281.63	-7.72	-55.01
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)S1	REAL250004989448	0	32	0.0	-42.92	301.27	-1.45	-44.37
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)S1	REAL250004989449	0	32	0.0	-52.90	301.14	-1.75	-54.65
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)S1	REAL250004989450	0	31	0.0	-43.23	286.55	-2.49	-45.72
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)S1	REAL250004989451	0	34	0.0	-55.00	308.11	-1.92	-56.92
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)S1	REAL250004989452	0	29	0.0	-40.67	279.58	-2.30	-42.97
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)S1	REAL250004989453	0	24	-1.0	-48.75	243.98	-5.54	-54.29
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])S1	REAL250004989453	1	25	0.0	-47.45	247.29	-5.22	-52.67
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)S1	REAL250004989454	0	32	0.0	-41.67	288.78	-2.13	-43.80
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989455	0	28	0.0	-43.39	264.80	-3.35	-46.74
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)S1	REAL250004989456	0	30	-1.0	-49.83	277.90	-4.11	-53.94
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)S1	REAL250004989456	1	31	0.0	-46.36	281.85	-3.47	-49.83
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)S1	REAL250004989457	0	29	0.0	-46.95	270.12	-3.00	-49.95
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)S1	REAL250004989458	0	32	0.0	-43.98	288.60	-2.13	-46.11
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)S1	REAL250004989459	0	24	-1.0	-48.38	243.68	-5.47	-53.85
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])S1	REAL250004989459	1	25	0.0	-47.32	246.90	-5.15	-52.47
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)S1	REAL250004989460	0	30	-1.0	-48.89	278.76	-3.80	-52.69
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)S1	REAL250004989460	1	31	0.0	-46.33	281.88	-3.47	-49.80
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989461	0	33	-1.0	-48.97	296.76	-3.15	-52.12
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989461	1	34	0.0	-46.59	299.86	-2.84	-49.43
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)S1	REAL250004989462	0	30	0.0	-71.48	282.34	-2.35	-73.83
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)S1	REAL250004989463	0	32	0.0	-41.49	289.97	-2.12	-43.61
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)S1	REAL250004989464	0	30	0.0	-63.47	280.67	-3.57	-67.04
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)S1	REAL250004989464	1	29	-1.0	-51.36	277.70	-4.94	-56.30
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989465	0	28	0.0	-45.03	269.39	-3.00	-48.03
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)S1	REAL250004989466	0	29	0.0	-67.47	273.88	-3.97	-71.44
CCCC(N)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989467	0	30	-1.0	-46.44	285.90	-3.93	-50.37
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989467	1	31	0.0	-49.30	287.03	-3.63	-52.93
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CSCN2)S1	REAL250004989468	0	26	-1.0	-47.69	269.12	-4.34	-52.03
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)S1	REAL250004989468	1	27	0.0	-43.37	271.67	-3.12	-46.49
COCCC(N)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989469	0	31	-1.0	-50.70	296.12	-5.67	-56.37
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989469	1	32	0.0	-49.98	299.20	-5.34	-55.32
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989470	0	28	0.0	-45.50	264.59	-3.35	-48.85
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989471	0	33	-1.0	-49.33	305.44	-3.18	-52.51
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989471	1	34	0.0	-49.33	308.53	-2.85	-52.18
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])S1	REAL250004989472	0	28	0.0	-64.17	264.90	-4.50	-68.67
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)S1	REAL250004989473	0	32	0.0	-56.95	289.35	-2.67	-59.62
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])S1	REAL250004989474	0	28	0.0	-45.24	264.88	-4.33	-49.57
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])S1	REAL250004989475	0	28	0.0	-45.25	264.88	-4.33	-49.58
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)S1	REAL250004989476	0	34	0.0	-44.89	299.77	-3.00	-47.89
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)S1	REAL250004989477	0	27	-1.0	-52.29	275.88	-3.18	-55.47
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)S1	REAL250004989478	0	28	-1.0	-50.97	267.84	-4.09	-55.06
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)S1	REAL250004989478	1	29	0.0	-50.56	271.22	-3.82	-54.38
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2COCCN2)S1	REAL250004989479	0	29	-1.0	-48.23	277.47	-5.86	-54.09
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)S1	REAL250004989479	1	30	0.0	-41.55	279.96	-4.53	-46.08
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)S1	REAL250004989480	0	32	0.0	-42.87	289.24	-2.41	-45.28
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)S1	REAL250004989481	0	29	-1.0	-47.71	276.97	-5.91	-53.62
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)S1	REAL250004989481	1	30	0.0	-43.69	279.74	-4.52	-48.21
CC1=NN=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])S1	REAL250004989482	0	29	0.0	-63.98	281.32	-4.70	-68.68
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])S1	REAL250004989483	0	34	0.0	-64.14	303.47	-3.18	-67.32
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])S1	REAL250004989484	0	31	0.0	-67.45	286.98	-3.65	-71.10
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])S1	REAL250004989485	0	31	0.0	-62.41	279.58	-4.00	-66.41
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)S1	REAL250004989486	0	29	0.0	-56.92	276.04	-3.14	-60.06
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989487	0	27	-1.0	-46.04	264.61	-4.71	-50.75
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989487	1	28	0.0	-46.01	265.74	-4.41	-50.42
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)S1	REAL250004989488	0	32	0.0	-44.01	290.42	-2.57	-46.58
COCC(N)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989489	0	28	-1.0	-45.43	277.37	-6.47	-51.90
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])S1	REAL250004989490	0	34	0.0	-71.33	293.96	-3.16	-74.49
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)S1	REAL250004989491	0	29	0.0	-56.73	272.28	-3.45	-60.18
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989492	0	29	0.0	-62.74	276.26	-4.92	-67.66
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989493	0	27	0.0	-46.96	275.14	-2.50	-49.46
C#CCNCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989493	1	26	-1.0	-49.34	272.16	-3.88	-53.22
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)S1	REAL250004989494	0	34	0.0	-44.43	308.67	-1.56	-45.99
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)CCC1	REAL250004989495	0	32	0.0	-44.74	287.35	-2.14	-46.88
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989496	0	31	0.0	-43.59	286.27	-2.51	-46.10
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989497	0	34	0.0	-43.30	307.77	-1.75	-45.05
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)S1	REAL250004989498	0	32	0.0	-39.31	296.47	-1.79	-41.10
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)S1	REAL250004989499	0	32	0.0	-65.21	290.24	-2.36	-67.57
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)S1	REAL250004989500	0	30	0.0	-61.26	280.87	-3.56	-64.82
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)S1	REAL250004989500	1	29	-1.0	-51.41	277.49	-4.93	-56.34
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)S1	REAL250004989501	0	27	-1.0	-57.43	276.92	-3.28	-60.71
CC1=NN=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)S1	REAL250004989502	0	32	0.0	-46.46	289.69	-3.21	-49.67
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)S1	REAL250004989503	0	31	-1.0	-46.10	296.73	-3.21	-49.31
CC1=NN=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)S1	REAL250004989503	1	32	0.0	-46.43	297.18	-2.85	-49.28
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)S1	REAL250004989504	0	30	0.0	-61.32	280.88	-3.57	-64.89
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)S1	REAL250004989504	1	29	-1.0	-51.72	277.48	-4.93	-56.65
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)S1	REAL250004989505	0	31	-1.0	-49.42	290.57	-3.42	-52.84
CC1=NN=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)S1	REAL250004989505	1	32	0.0	-47.46	293.64	-3.07	-50.53
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989506	0	31	0.0	-59.05	286.65	-2.62	-61.67
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989507	0	31	0.0	-44.55	283.39	-2.63	-47.18
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)S1	REAL250004989508	0	29	0.0	-66.32	273.26	-4.00	-70.32
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])S1	REAL250004989509	0	31	0.0	-65.50	281.20	-3.88	-69.38
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)S1	REAL250004989510	0	27	-1.0	-59.03	276.78	-4.13	-63.16
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989511	0	34	0.0	-68.09	312.26	-1.72	-69.81
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)S1	REAL250004989512	0	26	-1.0	-43.69	267.26	-4.53	-48.22
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)S1	REAL250004989512	1	27	0.0	-42.34	271.68	-3.13	-45.47
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)S1	REAL250004989513	0	32	0.0	-46.95	291.20	-2.44	-49.39
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)S1	REAL250004989514	0	28	-1.0	-49.01	280.39	-8.60	-57.61
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])S1	REAL250004989515	0	30	0.0	-39.64	276.72	-5.77	-45.41
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989516	0	32	0.0	-43.88	297.57	-5.19	-49.07
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)S1	REAL250004989517	0	28	-1.0	-50.00	274.17	-4.00	-54.00
CC1=NN=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)S1	REAL250004989517	1	29	0.0	-49.32	273.29	-3.67	-52.99
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])S1	REAL250004989518	0	31	0.0	-70.05	286.18	-3.87	-73.92
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989519	0	28	0.0	-43.38	264.80	-3.35	-46.73
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NN=C(C)S2)CC1	REAL250004989520	0	29	0.0	-50.19	275.32	-2.41	-52.60
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989521	0	33	-1.0	-49.11	305.65	-3.19	-52.30
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989521	1	34	0.0	-46.48	308.73	-2.86	-49.34
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)S1	REAL250004989522	0	27	-1.0	-50.12	276.26	-3.16	-53.28
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)S1	REAL250004989523	0	31	-1.0	-49.35	285.89	-3.07	-52.42
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)S1	REAL250004989524	0	32	0.0	-69.75	291.18	-3.37	-73.12
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)S1	REAL250004989525	0	27	0.0	-63.69	264.95	-3.28	-66.97
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)S1	REAL250004989526	0	30	0.0	-62.22	280.13	-2.34	-64.56
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989527	0	28	-1.0	-48.90	276.71	-4.21	-53.11
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989527	1	29	0.0	-46.23	279.85	-3.88	-50.11
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)S1	REAL250004989528	0	28	-1.0	-53.19	271.76	-7.91	-61.10
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)S1	REAL250004989529	0	28	-1.0	-53.19	271.76	-7.91	-61.10
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)S1	REAL250004989530	0	32	0.0	-59.19	288.68	-2.41	-61.60
CC1=NN=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])S1	REAL250004989531	0	29	0.0	-76.10	292.04	-3.81	-79.91
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)S1	REAL250004989532	0	32	0.0	-43.20	290.63	-2.58	-45.78
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)S1	REAL250004989533	0	32	0.0	-43.43	294.81	-2.79	-46.22
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)S1	REAL250004989534	0	33	-1.0	-51.11	292.61	-3.59	-54.70
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)S1	REAL250004989534	1	34	0.0	-47.80	294.91	-3.23	-51.03
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])S1	REAL250004989535	0	32	0.0	-69.27	302.27	-4.99	-74.26
CC1=NN=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])S1	REAL250004989536	0	32	0.0	-68.04	297.95	-3.17	-71.21
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)S1	REAL250004989537	0	32	0.0	-69.98	294.66	-3.26	-73.24
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)S1	REAL250004989538	0	32	0.0	-50.94	290.05	-3.45	-54.39
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989539	0	34	0.0	-66.37	305.44	-2.84	-69.21
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)S1	REAL250004989540	0	32	0.0	-62.93	296.13	-2.95	-65.88
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989541	0	31	0.0	-56.08	290.94	-2.45	-58.53
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989542	0	31	-1.0	-48.36	295.08	-5.51	-53.87
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)S1	REAL250004989543	0	29	-1.0	-47.59	278.26	-3.66	-51.25
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)S1	REAL250004989543	1	30	0.0	-51.78	281.35	-3.38	-55.16
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])S1	REAL250004989544	0	28	0.0	-69.61	275.49	-4.35	-73.96
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989545	0	32	0.0	-55.70	303.74	-1.90	-57.60
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)S1	REAL250004989546	0	25	-1.0	-51.28	256.72	-4.05	-55.33
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])S1	REAL250004989547	0	32	0.0	-59.80	291.59	-3.45	-63.25
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)S1	REAL250004989548	0	30	0.0	-68.01	286.37	-3.28	-71.29
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)S1	REAL250004989549	0	25	-1.0	-51.27	256.72	-4.06	-55.33
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCCON)S1	REAL250004989550	0	28	-1.0	-50.29	278.75	-4.35	-54.64
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989551	0	28	-1.0	-45.37	277.58	-6.47	-51.84
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)S1	REAL250004989552	0	34	0.0	-43.67	296.86	-2.90	-46.57
CC1=NN=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)S1	REAL250004989553	0	34	0.0	-42.84	297.48	-2.91	-45.75
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)S1	REAL250004989554	0	28	-1.0	-52.03	272.67	-3.33	-55.36
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989555	0	31	0.0	-44.17	283.33	-3.53	-47.70
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989556	0	31	0.0	-45.03	283.12	-3.52	-48.55
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])S1	REAL250004989557	0	32	0.0	-52.94	290.83	-3.42	-56.36
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)S1	REAL250004989558	0	24	-1.0	-44.70	249.93	-5.40	-50.10
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989559	0	31	-1.0	-47.17	298.71	-5.44	-52.61
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989560	0	30	-1.0	-49.17	284.15	-3.97	-53.14
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN=C(C)S1	REAL250004989560	1	31	0.0	-46.43	287.24	-3.64	-50.07
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])S1	REAL250004989561	0	31	0.0	-59.29	291.36	-3.84	-63.13
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)S1	REAL250004989562	0	32	0.0	-45.46	286.69	-1.83	-47.29
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])S1	REAL250004989563	0	26	0.0	-63.81	258.09	-4.44	-68.25
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)S1	REAL250004989564	0	32	0.0	-67.53	293.30	-3.46	-70.99
CC1=NN=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)S1	REAL250004989565	0	30	0.0	-75.00	285.09	-3.24	-78.24
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)S1	REAL250004989566	0	30	0.0	-61.56	280.11	-2.55	-64.11
CC1=NN=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)S1	REAL250004989567	0	32	0.0	-58.35	291.05	-2.48	-60.83
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989568	0	35	0.0	-66.67	299.21	-3.05	-69.72
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)CC1	REAL250004989569	0	33	0.0	-48.64	293.66	-3.19	-51.83
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989570	0	35	0.0	-41.85	297.59	-3.12	-44.97
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989571	0	33	0.0	-56.77	290.43	-3.06	-59.83
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1CCC[NH2+]1	REAL250004989572	0	33	0.0	-41.31	286.20	-2.28	-43.59
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989573	0	32	0.0	-64.83	285.53	-3.71	-68.54
CC(N)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989574	0	28	-1.0	-46.11	259.98	-4.78	-50.89
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989574	1	29	0.0	-46.08	263.59	-4.52	-50.60
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989575	0	34	-1.0	-46.48	295.06	-3.10	-49.58
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989575	1	35	0.0	-44.89	298.16	-2.77	-47.66
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989576	0	35	0.0	-69.82	307.03	-2.92	-72.74
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989577	0	31	-1.0	-46.49	278.96	-4.05	-50.54
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989577	1	32	0.0	-44.55	282.04	-3.71	-48.26
NOCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989578	0	26	-1.0	-47.71	252.81	-4.09	-51.80
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989579	0	29	0.0	-43.08	264.22	-3.17	-46.25
NC1(C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)CC1	REAL250004989580	0	29	-1.0	-46.41	269.54	-3.93	-50.34
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989581	0	32	0.0	-54.67	285.77	-2.62	-57.29
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989582	0	32	0.0	-43.33	281.18	-3.64	-46.97
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1CC[NH2+]C1	REAL250004989583	0	33	0.0	-54.03	286.25	-2.48	-56.51
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989584	0	35	0.0	-39.50	303.07	-1.80	-41.30
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989585	0	33	0.0	-39.50	295.89	-1.61	-41.11
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989586	0	28	-1.0	-46.27	260.28	-4.85	-51.12
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989586	1	29	0.0	-45.74	263.21	-4.46	-50.20
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989587	0	32	0.0	-41.71	281.09	-2.66	-44.37
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989588	0	34	-1.0	-47.24	294.19	-3.42	-50.66
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989588	1	35	0.0	-44.85	298.15	-2.78	-47.63
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)[C@@H]1CCC[NH2+]1	REAL250004989589	0	33	0.0	-42.14	287.38	-2.34	-44.48
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989590	0	28	-1.0	-43.30	260.28	-4.85	-48.15
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989590	1	29	0.0	-45.80	263.21	-4.45	-50.25
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989591	0	34	-1.0	-47.24	293.79	-3.43	-50.67
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989591	1	35	0.0	-44.41	298.15	-2.79	-47.20
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989592	0	32	0.0	-41.52	285.90	-2.32	-43.84
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)C1	REAL250004989593	0	33	0.0	-64.48	290.37	-3.29	-67.77
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989594	0	34	-1.0	-46.66	300.46	-3.27	-49.93
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989594	1	35	0.0	-44.67	303.54	-2.94	-47.61
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989595	0	32	0.0	-41.73	281.10	-2.67	-44.40
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989596	0	32	0.0	-60.34	281.42	-3.80	-64.14
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989597	0	32	0.0	-43.34	281.18	-3.64	-46.98
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989598	0	32	0.0	-43.34	281.18	-3.64	-46.98
NC1(C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)CCC1	REAL250004989599	0	32	-1.0	-45.09	285.82	-3.45	-48.54
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)CCC1	REAL250004989599	1	33	0.0	-48.88	287.24	-3.18	-52.06
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989600	0	33	0.0	-60.90	297.83	-4.02	-64.92
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989601	0	35	0.0	-63.52	303.50	-2.97	-66.49
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989602	0	35	0.0	-40.49	296.46	-3.01	-43.50
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989603	0	31	-1.0	-43.43	280.91	-4.02	-47.45
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989603	1	32	0.0	-44.54	282.04	-3.72	-48.26
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989604	0	32	-1.0	-44.71	293.37	-5.72	-50.43
CC1(C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)C[NH2+]C1	REAL250004989605	0	33	0.0	-53.89	288.79	-2.77	-56.66
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989606	0	33	0.0	-60.86	296.46	-4.29	-65.15
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989607	0	31	0.0	-43.49	291.65	-1.82	-45.31
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989607	1	30	-1.0	-46.79	288.67	-3.20	-49.99
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989608	0	35	0.0	-40.05	302.78	-1.83	-41.88
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989609	0	35	0.0	-55.45	303.17	-1.94	-57.39
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989610	0	35	0.0	-42.58	297.36	-1.97	-44.55
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)C1	REAL250004989611	0	33	0.0	-63.71	289.78	-3.32	-67.03
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989612	0	35	0.0	-61.41	297.71	-3.18	-64.59
NC(C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1CC1	REAL250004989613	0	32	-1.0	-44.00	288.01	-3.08	-47.08
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1CC1	REAL250004989613	1	33	0.0	-45.06	292.73	-2.83	-47.89
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989614	0	35	0.0	-66.57	302.70	-3.18	-69.75
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989615	0	32	0.0	-41.74	281.10	-2.67	-44.41
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC3=NNN=C3C=C2)CC1	REAL250004989616	0	33	0.0	-46.56	291.83	-1.73	-48.29
O=C([N-]S(=O)(=O)C1=CC2=NNN=C2C=C1)C1=CC[NH2+]C1	REAL250004989617	0	31	0.0	-63.34	281.24	-2.58	-65.92
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989618	0	32	-1.0	-46.37	292.20	-3.51	-49.88
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989618	1	33	0.0	-42.28	296.36	-3.19	-45.47
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989619	0	32	-1.0	-49.19	286.20	-7.03	-56.22
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989620	0	32	-1.0	-49.19	286.20	-7.03	-56.22
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989621	0	35	0.0	-52.40	307.45	-1.77	-54.17
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989622	0	29	-1.0	-49.11	273.02	-3.39	-52.50
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989623	0	29	-1.0	-47.64	273.72	-3.39	-51.03
NOCCCC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989624	0	32	-1.0	-47.67	295.26	-3.67	-51.34
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989625	0	32	-1.0	-42.77	293.88	-5.79	-48.56
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989626	0	32	-1.0	-49.35	289.18	-2.64	-51.99
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989627	0	35	0.0	-42.50	299.63	-2.84	-45.34
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989628	0	35	0.0	-42.03	299.63	-2.84	-44.87
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989629	0	28	-1.0	-40.62	266.76	-4.71	-45.33
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989630	0	34	-1.0	-43.52	302.41	-3.24	-46.76
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989630	1	35	0.0	-45.02	303.54	-2.95	-47.97
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=NNN=C2C=C1	REAL250004989631	0	30	0.0	-61.97	274.38	-3.75	-65.72
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=N1	REAL250004989632	0	35	0.0	-74.76	307.13	-2.10	-76.86
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=N1	REAL250004989633	0	33	0.0	-54.01	301.34	-2.23	-56.24
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=N1	REAL250004989634	0	35	0.0	-68.70	302.42	-2.35	-71.05
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=N1	REAL250004989635	0	33	0.0	-62.36	298.11	-2.10	-64.46
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=N1	REAL250004989636	0	33	0.0	-45.92	294.62	-1.30	-47.22
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=N1	REAL250004989637	0	32	0.0	-72.56	293.45	-2.76	-75.32
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)N)=N1	REAL250004989638	0	28	-1.0	-53.53	267.92	-3.82	-57.35
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=N1	REAL250004989638	1	29	0.0	-53.30	271.13	-3.50	-56.80
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(N)C(C)C)=N1	REAL250004989639	0	34	-1.0	-50.76	304.96	-2.12	-52.88
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=N1	REAL250004989639	1	35	0.0	-52.12	305.18	-2.15	-54.27
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=N1	REAL250004989640	0	35	0.0	-77.49	314.95	-1.97	-79.46
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989641	0	31	-1.0	-49.81	288.60	-3.06	-52.87
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989641	1	32	0.0	-49.39	291.17	-2.69	-52.08
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CON)=N1	REAL250004989642	0	26	-1.0	-54.97	260.74	-3.14	-58.11
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989643	0	29	0.0	-50.59	272.14	-2.22	-52.81
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=N1	REAL250004989644	0	29	-1.0	-51.48	277.61	-2.96	-54.44
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989645	0	32	0.0	-62.56	293.70	-1.67	-64.23
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=N1	REAL250004989646	0	32	0.0	-50.24	289.11	-2.69	-52.93
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=N1	REAL250004989647	0	33	0.0	-61.93	294.48	-1.47	-63.40
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=N1	REAL250004989648	0	35	0.0	-46.90	310.99	-0.85	-47.75
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=N1	REAL250004989649	0	33	0.0	-44.01	303.57	-0.64	-44.65
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=N1	REAL250004989650	0	28	-1.0	-49.60	267.97	-3.88	-53.48
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=N1	REAL250004989650	1	29	0.0	-53.23	272.58	-3.44	-56.67
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989651	0	32	0.0	-46.56	288.78	-1.70	-48.26
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=N1	REAL250004989652	0	34	-1.0	-49.75	304.71	-2.12	-51.87
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=N1	REAL250004989652	1	35	0.0	-49.06	305.84	-1.81	-50.87
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=N1	REAL250004989653	0	33	0.0	-49.89	295.31	-1.39	-51.28
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=N1	REAL250004989654	0	28	-1.0	-52.65	267.67	-3.82	-56.47
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=N1	REAL250004989654	1	29	0.0	-50.63	270.89	-3.50	-54.13
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=N1	REAL250004989655	0	34	-1.0	-53.86	301.49	-2.47	-56.33
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=N1	REAL250004989655	1	35	0.0	-49.95	307.29	-1.75	-51.70
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989656	0	32	0.0	-48.98	293.82	-1.37	-50.35
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=N1	REAL250004989657	0	33	0.0	-69.74	299.75	-2.27	-72.01
CCCC(N)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989658	0	34	-1.0	-50.81	310.33	-2.30	-53.11
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989658	1	35	0.0	-52.46	311.47	-2.00	-54.46
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989659	0	32	0.0	-49.18	289.03	-1.70	-50.88
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=N1	REAL250004989660	0	32	0.0	-68.54	289.35	-2.85	-71.39
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=N1	REAL250004989661	0	32	0.0	-48.39	288.87	-2.67	-51.06
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=N1	REAL250004989662	0	32	0.0	-47.36	288.87	-2.67	-50.03
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=N1	REAL250004989663	0	32	-1.0	-51.56	293.51	-2.49	-54.05
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=N1	REAL250004989663	1	33	0.0	-53.69	294.93	-2.22	-55.91
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=N1	REAL250004989664	0	33	0.0	-67.95	305.76	-3.07	-71.02
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=N1	REAL250004989665	0	35	0.0	-71.45	311.43	-2.02	-73.47
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=N1	REAL250004989666	0	35	0.0	-66.77	304.02	-2.37	-69.14
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989667	0	31	-1.0	-50.61	290.29	-3.01	-53.62
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989667	1	32	0.0	-48.70	289.72	-2.75	-51.45
COCC(N)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989668	0	32	-1.0	-49.72	301.81	-4.84	-54.56
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=N1	REAL250004989669	0	33	0.0	-61.48	296.71	-1.82	-63.30
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989670	0	33	0.0	-69.01	304.40	-3.33	-72.34
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989671	0	31	0.0	-51.17	299.57	-0.87	-52.04
C#CCNCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989671	1	30	-1.0	-53.97	296.59	-2.25	-56.22
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989672	0	35	0.0	-47.43	310.71	-0.87	-48.30
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989673	0	35	0.0	-63.28	311.09	-0.98	-64.26
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989674	0	35	0.0	-48.01	306.27	-0.91	-48.92
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=N1	REAL250004989675	0	33	0.0	-68.72	297.45	-2.36	-71.08
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=N1	REAL250004989676	0	35	0.0	-69.54	305.64	-2.24	-71.78
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=N1	REAL250004989677	0	32	-1.0	-51.19	295.96	-2.13	-53.32
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=N1	REAL250004989677	1	33	0.0	-55.04	297.53	-2.03	-57.07
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=N1	REAL250004989678	0	35	0.0	-74.24	310.62	-2.23	-76.47
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989679	0	32	0.0	-46.38	290.23	-1.63	-48.01
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC(C)=C(C)S2)CC1	REAL250004989680	0	33	0.0	-50.78	299.39	-0.77	-51.55
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=N1	REAL250004989681	0	31	0.0	-68.94	288.94	-1.63	-70.57
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989682	0	32	-1.0	-50.28	302.12	-2.55	-52.83
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989682	1	33	0.0	-51.34	303.21	-2.23	-53.57
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=N1	REAL250004989683	0	32	-1.0	-56.16	293.89	-6.07	-62.23
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=N1	REAL250004989684	0	32	-1.0	-56.16	293.89	-6.07	-62.23
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989685	0	35	0.0	-60.18	315.38	-0.82	-61.00
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=N1	REAL250004989686	0	32	0.0	-73.16	299.92	-2.72	-75.88
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=N1	REAL250004989687	0	29	-1.0	-54.06	281.40	-2.43	-56.49
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=N1	REAL250004989688	0	29	-1.0	-53.99	282.85	-2.37	-56.36
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCCON)=N1	REAL250004989689	0	32	-1.0	-54.93	303.19	-2.72	-57.65
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989690	0	32	-1.0	-51.44	302.74	-4.71	-56.15
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=N1	REAL250004989691	0	32	-1.0	-56.87	297.10	-1.69	-58.56
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989692	0	35	0.0	-47.45	307.32	-1.87	-49.32
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989693	0	35	0.0	-46.33	307.31	-1.87	-48.20
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=N1	REAL250004989694	0	28	-1.0	-49.13	274.17	-3.76	-52.89
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989695	0	34	-1.0	-50.81	311.79	-2.24	-53.05
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(C)=C(C)S1	REAL250004989695	1	35	0.0	-49.14	312.67	-1.93	-51.07
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=N1	REAL250004989696	0	30	0.0	-70.18	283.76	-2.73	-72.91
N#CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)SC=C1	REAL250004989697	0	32	0.0	-45.10	296.45	0.56	-44.54
N#CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)SC=C1	REAL250004989698	0	30	0.0	-58.94	289.07	0.05	-58.89
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989699	0	31	-1.0	-54.35	305.63	-0.64	-54.99
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989699	1	32	0.0	-54.37	308.71	-0.31	-54.68
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989700	0	32	0.0	-65.00	294.63	0.19	-64.81
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989701	0	31	0.0	-75.68	291.57	-0.98	-76.66
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)SC=C1	REAL250004989702	0	29	0.0	-56.65	286.03	-1.15	-57.80
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989703	0	31	0.0	-49.36	289.95	-1.04	-50.40
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)SC=C1	REAL250004989704	0	30	0.0	-88.61	293.70	-0.60	-89.21
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989705	0	32	0.0	-54.59	300.62	-0.18	-54.77
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)C1	REAL250004989706	0	32	0.0	-68.17	304.20	0.59	-67.58
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)SC=C1	REAL250004989707	0	32	0.0	-68.99	304.57	-0.33	-69.32
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)SC=C1	REAL250004989708	0	32	0.0	-78.11	303.93	-0.44	-78.55
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])SC=C1	REAL250004989709	0	32	0.0	-38.89	291.96	-0.41	-39.30
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])SC=C1	REAL250004989710	0	29	0.0	-63.66	282.78	-0.99	-64.65
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)SC=C1	REAL250004989711	0	30	0.0	-46.34	285.49	0.54	-45.80
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)SC=C1	REAL250004989712	0	30	0.0	-43.51	278.85	0.32	-43.19
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)SC=C1	REAL250004989713	0	29	0.0	-50.29	278.55	-0.21	-50.50
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)SC=C1	REAL250004989714	0	32	0.0	-74.06	297.47	0.37	-73.69
N#CC1=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])SC=C1	REAL250004989715	0	28	0.0	-73.33	277.89	-1.63	-74.96
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)SC=C1	REAL250004989716	0	32	0.0	-70.55	297.36	0.36	-70.19
CC(N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989717	0	24	-1.0	-54.26	252.35	-2.70	-56.96
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989717	1	25	0.0	-54.46	255.57	-2.38	-56.84
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989718	0	30	-1.0	-51.76	288.52	-1.33	-53.09
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989718	1	31	0.0	-53.95	289.24	-1.04	-54.99
N#CC1=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])SC=C1	REAL250004989719	0	31	0.0	-78.50	299.39	-0.84	-79.34
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989720	0	27	-1.0	-51.27	273.27	-1.95	-53.22
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989720	1	28	0.0	-53.12	274.40	-1.64	-54.76
N#CC1=C(S(=O)(=O)[N-]C(=O)CON)SC=C1	REAL250004989721	0	22	-1.0	-55.65	245.17	-2.02	-57.67
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989722	0	25	0.0	-52.01	256.58	-1.09	-53.10
N#CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)SC=C1	REAL250004989723	0	31	-1.0	-53.29	292.85	-0.79	-54.08
N#CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)SC=C1	REAL250004989723	1	32	0.0	-55.04	295.72	-0.57	-55.61
N#CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)SC=C1	REAL250004989724	0	25	-1.0	-53.09	262.29	-1.85	-54.94
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989725	0	28	0.0	-63.79	278.13	-0.55	-64.34
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)SC=C1	REAL250004989726	0	30	0.0	-47.37	288.19	0.52	-46.85
CC(N)(C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1)C1CC1	REAL250004989727	0	31	-1.0	-53.03	298.80	-0.32	-53.35
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1)C1CC1	REAL250004989727	1	32	0.0	-59.10	300.39	-0.09	-59.19
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989728	0	28	0.0	-50.76	273.54	-1.56	-52.32
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)SC=C1	REAL250004989729	0	29	0.0	-62.88	278.60	-0.39	-63.27
N#CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)SC=C1	REAL250004989730	0	32	0.0	-50.67	309.93	1.31	-49.36
N#CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)SC=C1	REAL250004989731	0	32	0.0	-60.69	309.80	1.02	-59.67
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989732	0	31	0.0	-48.48	295.42	0.27	-48.21
N#CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)SC=C1	REAL250004989733	0	29	0.0	-48.26	288.24	0.47	-47.79
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989734	0	24	-1.0	-51.05	252.64	-2.77	-53.82
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989734	1	25	0.0	-54.74	255.95	-2.45	-57.19
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)SC=C1	REAL250004989735	0	32	0.0	-43.54	294.88	0.62	-42.92
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989736	0	28	0.0	-50.66	273.45	-0.57	-51.23
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989737	0	30	-1.0	-51.78	288.51	-1.33	-53.11
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989737	1	31	0.0	-53.78	289.61	-1.03	-54.81
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)SC=C1	REAL250004989738	0	29	0.0	-51.32	279.73	-0.26	-51.58
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)SC=C1	REAL250004989739	0	32	0.0	-48.50	297.48	0.64	-47.86
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989740	0	24	-1.0	-54.34	252.64	-2.77	-57.11
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989740	1	25	0.0	-54.45	255.56	-2.38	-56.83
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989741	0	30	-1.0	-51.83	288.15	-1.34	-53.17
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989741	1	31	0.0	-53.55	290.49	-0.70	-54.25
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)SC=C1	REAL250004989742	0	30	0.0	-78.63	291.38	0.42	-78.21
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)SC=C1	REAL250004989743	0	32	0.0	-47.87	298.78	0.63	-47.24
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989744	0	28	0.0	-50.48	278.26	-0.24	-50.72
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)SC=C1	REAL250004989745	0	29	0.0	-73.60	282.76	-1.21	-74.81
CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989746	0	30	-1.0	-54.53	292.82	-1.21	-55.74
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989746	1	31	0.0	-53.52	295.91	-0.88	-54.40
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989747	0	28	0.0	-50.66	273.46	-0.57	-51.23
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989748	0	28	0.0	-69.66	273.78	-1.73	-71.39
CC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CC[NH2+]C1	REAL250004989749	0	32	0.0	-63.85	298.01	0.10	-63.75
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989750	0	28	0.0	-50.76	273.54	-1.56	-52.32
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989751	0	28	0.0	-50.77	273.54	-1.56	-52.33
N#CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)SC=C1	REAL250004989752	0	28	-1.0	-51.43	275.61	-1.39	-52.82
N#CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)SC=C1	REAL250004989752	1	29	0.0	-61.49	280.12	-1.10	-62.59
CC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CCC[NH2+]1	REAL250004989753	0	32	0.0	-56.30	297.91	0.36	-55.94
N#CC1=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])SC=C1	REAL250004989754	0	29	0.0	-69.00	290.19	-1.95	-70.95
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989755	0	31	0.0	-73.55	295.86	-0.90	-74.45
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989756	0	31	0.0	-48.24	288.81	-0.93	-49.17
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989757	0	27	-1.0	-54.54	271.32	-1.97	-56.51
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989757	1	28	0.0	-53.08	274.40	-1.64	-54.72
N#CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)SC=C1	REAL250004989758	0	32	0.0	-48.63	299.29	0.18	-48.45
COCC(N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989759	0	28	-1.0	-52.06	285.73	-3.65	-55.71
CC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)C[NH2+]C1	REAL250004989760	0	29	0.0	-63.56	281.15	-0.69	-64.25
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989761	0	29	0.0	-75.26	284.93	-2.15	-77.41
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989762	0	27	0.0	-52.69	284.00	0.25	-52.44
C#CCNCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989762	1	26	-1.0	-54.46	281.03	-1.13	-55.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CCC1	REAL250004989763	0	32	0.0	-51.23	293.43	0.62	-50.61
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989764	0	31	0.0	-49.02	295.14	0.25	-48.77
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989765	0	32	0.0	-46.97	306.89	0.97	-46.00
N#CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)SC=C1	REAL250004989766	0	32	0.0	-67.65	296.33	0.39	-67.26
N#CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)SC=C1	REAL250004989767	0	32	0.0	-52.32	298.36	-0.45	-52.77
N#CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)SC=C1	REAL250004989768	0	31	-1.0	-51.23	305.39	-0.45	-51.68
N#CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)SC=C1	REAL250004989768	1	32	0.0	-52.29	307.51	-0.14	-52.43
N#CC1=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)SC=C1	REAL250004989769	0	31	-1.0	-55.11	299.26	-0.65	-55.76
N#CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)SC=C1	REAL250004989769	1	32	0.0	-54.40	302.30	-0.31	-54.71
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989770	0	31	0.0	-64.63	295.52	0.15	-64.48
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989771	0	31	0.0	-49.21	290.70	0.21	-49.00
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)SC=C1	REAL250004989772	0	29	0.0	-73.61	282.76	-1.21	-74.82
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989773	0	31	0.0	-70.54	290.07	-1.11	-71.65
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989774	0	32	0.0	-52.72	294.36	0.45	-52.27
N#CC1=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)SC=C1	REAL250004989775	0	28	-1.0	-55.10	278.78	-1.03	-56.13
N#CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)SC=C1	REAL250004989775	1	29	0.0	-56.76	281.95	-0.91	-57.67
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989776	0	31	0.0	-75.10	295.06	-1.11	-76.21
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989777	0	28	0.0	-50.65	273.47	-0.59	-51.24
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CC1	REAL250004989778	0	29	0.0	-60.02	284.19	0.35	-59.67
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CC1	REAL250004989779	0	31	-1.0	-51.52	296.16	-0.30	-51.82
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)SC=C1	REAL250004989780	0	32	0.0	-74.02	299.07	-0.62	-74.64
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)SC=C1	REAL250004989781	0	27	0.0	-75.55	273.62	-0.52	-76.07
N#CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)SC=C1	REAL250004989782	0	30	0.0	-75.20	288.79	0.41	-74.79
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989783	0	28	-1.0	-50.80	286.55	-1.43	-52.23
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989783	1	29	0.0	-50.82	288.72	-1.12	-51.94
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989784	0	28	-1.0	-53.70	280.51	-4.90	-58.60
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989785	0	28	-1.0	-53.70	280.51	-4.90	-58.60
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)SC=C1	REAL250004989786	0	32	0.0	-70.56	297.34	0.36	-70.20
N#CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)SC=C1	REAL250004989787	0	32	0.0	-49.00	303.49	-0.02	-49.02
N#CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)SC=C1	REAL250004989788	0	32	0.0	-48.95	303.48	-0.02	-48.97
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989789	0	32	0.0	-75.93	306.82	-0.42	-76.35
N#CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)SC=C1	REAL250004989790	0	32	0.0	-81.35	303.97	-0.49	-81.84
N#CC1=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)SC=C1	REAL250004989791	0	32	0.0	-59.01	296.15	-0.70	-59.71
N#CC1=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)SC=C1	REAL250004989792	0	32	0.0	-72.84	304.79	-0.19	-73.03
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989793	0	31	0.0	-61.67	299.81	0.30	-61.37
N#CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)SC=C1	REAL250004989794	0	29	-1.0	-51.56	284.35	-0.91	-52.47
N#CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)SC=C1	REAL250004989794	1	30	0.0	-61.00	290.35	-0.63	-61.63
N#CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])SC=C1	REAL250004989795	0	28	0.0	-73.84	284.36	-1.59	-75.43
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989796	0	32	0.0	-61.26	312.61	0.86	-60.40
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989797	0	25	-1.0	-57.45	265.38	-1.30	-58.75
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])SC=C1	REAL250004989798	0	32	0.0	-59.89	297.68	-0.70	-60.59
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)SC=C1	REAL250004989799	0	30	0.0	-75.64	295.03	-0.52	-76.16
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989800	0	25	-1.0	-57.44	265.38	-1.30	-58.74
N#CC1=C(S(=O)(=O)[N-]C(=O)CCCON)SC=C1	REAL250004989801	0	28	-1.0	-55.58	287.62	-1.59	-57.17
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989802	0	28	-1.0	-52.01	285.72	-3.65	-55.66
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989803	0	28	-1.0	-58.15	281.54	-0.57	-58.72
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989804	0	31	0.0	-49.83	291.99	-0.76	-50.59
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989805	0	31	0.0	-49.84	291.99	-0.76	-50.60
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])SC=C1	REAL250004989806	0	32	0.0	-59.35	296.34	-0.65	-60.00
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)SC=C1	REAL250004989807	0	24	-1.0	-48.07	259.12	-2.63	-50.70
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989808	0	30	-1.0	-54.53	292.82	-1.21	-55.74
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989808	1	31	0.0	-53.51	295.90	-0.88	-54.39
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=CS1	REAL250004989809	0	32	0.0	-54.64	298.83	-0.31	-54.95
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])SC=C1	REAL250004989810	0	26	0.0	-66.97	264.17	-1.68	-68.65
CC1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)CC([NH3+])C1	REAL250004989811	0	32	0.0	-73.58	301.93	-0.69	-74.27
N#CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)SC=C1	REAL250004989812	0	30	0.0	-84.96	293.75	-0.49	-85.45
N#CC1=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)SC=C1	REAL250004989813	0	30	0.0	-62.02	286.40	0.20	-61.82
CC1CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=CS2)C[NH2+]1	REAL250004989814	0	32	0.0	-67.19	299.92	0.27	-66.92
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)SC=C1	REAL250004989815	0	35	-1.0	-48.75	310.65	-0.39	-49.14
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)SC=C1	REAL250004989815	1	36	0.0	-47.29	311.73	-0.10	-47.39
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)SC=C1	REAL250004989816	0	35	-1.0	-51.88	307.87	-0.16	-52.04
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)SC=C1	REAL250004989816	1	36	0.0	-49.33	310.78	0.17	-49.16
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989817	0	36	0.0	-45.26	312.18	0.29	-44.97
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)SC=C1	REAL250004989818	0	34	0.0	-41.75	295.19	1.01	-40.74
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989819	0	36	0.0	-45.19	312.18	0.28	-44.91
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)SC=C1	REAL250004989820	0	32	0.0	-47.94	285.25	0.48	-47.46
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989821	0	33	-1.0	-51.69	304.34	-0.37	-52.06
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989821	1	34	0.0	-48.78	307.42	-0.04	-48.82
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)SC=C1	REAL250004989822	0	34	0.0	-57.19	290.26	0.65	-56.54
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])SC=C1	REAL250004989823	0	33	0.0	-71.29	290.28	-0.70	-71.99
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)SC=C1	REAL250004989824	0	31	0.0	-51.84	284.71	-0.86	-52.70
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])SC=C1	REAL250004989825	0	33	0.0	-64.26	284.99	-0.92	-65.18
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)SC=C1	REAL250004989826	0	32	0.0	-82.15	292.37	-0.32	-82.47
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)SC=C1	REAL250004989827	0	34	0.0	-46.58	296.85	0.30	-46.28
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)C1	REAL250004989828	0	34	0.0	-61.55	300.00	0.95	-60.60
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989829	0	34	0.0	-72.60	302.78	-1.33	-73.93
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)SC=C1	REAL250004989830	0	34	0.0	-64.11	303.26	-0.05	-64.16
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)SC=C1	REAL250004989831	0	34	0.0	-73.92	302.61	-0.15	-74.07
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])SC=C1	REAL250004989832	0	34	0.0	-41.48	290.78	0.02	-41.46
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])SC=C1	REAL250004989833	0	31	0.0	-59.11	279.67	-0.58	-59.69
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)SC=C1	REAL250004989834	0	32	0.0	-45.72	285.56	0.91	-44.81
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])SC=C1	REAL250004989835	0	32	0.0	-47.36	284.44	-0.89	-48.25
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)SC=C1	REAL250004989836	0	32	0.0	-42.43	277.60	0.77	-41.66
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)SC=C1	REAL250004989837	0	31	0.0	-42.66	274.72	0.23	-42.43
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)SC=C1	REAL250004989838	0	34	0.0	-68.67	296.17	0.64	-68.03
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)SC=C1	REAL250004989839	0	30	-1.0	-57.53	288.36	0.78	-56.75
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)SC=C1	REAL250004989840	0	30	-1.0	-58.13	288.24	0.80	-57.33
CC1=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])SC=C1	REAL250004989841	0	30	0.0	-69.18	276.57	-1.35	-70.53
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)SC=C1	REAL250004989842	0	34	0.0	-60.52	293.53	0.79	-59.73
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)SC=C1	REAL250004989843	0	32	-1.0	-49.02	287.23	-1.05	-50.07
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)SC=C1	REAL250004989843	1	33	0.0	-47.87	289.23	-0.42	-48.29
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)SC=C1	REAL250004989844	0	35	-1.0	-52.16	308.91	-0.43	-52.59
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)SC=C1	REAL250004989844	1	36	0.0	-49.32	310.80	0.16	-49.16
CC1=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])SC=C1	REAL250004989845	0	33	0.0	-74.40	298.10	-0.57	-74.97
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)SC=C1	REAL250004989846	0	30	-1.0	-52.80	285.28	-5.54	-58.34
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989847	0	29	-1.0	-50.34	267.50	-1.54	-51.88
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989847	1	30	0.0	-47.44	273.09	-1.36	-48.80
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)SC=C1	REAL250004989848	0	30	-1.0	-53.82	283.64	1.13	-52.69
CC1=C(S(=O)(=O)[N-]C(=O)CON)SC=C1	REAL250004989849	0	24	-1.0	-52.58	243.88	-1.74	-54.32
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)SC=C1	REAL250004989850	0	35	-1.0	-52.33	300.62	-0.25	-52.58
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)SC=C1	REAL250004989851	0	33	-1.0	-49.12	290.55	-0.33	-49.45
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)SC=C1	REAL250004989851	1	34	0.0	-50.24	294.46	-0.13	-50.37
CC1=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])SC=C1	REAL250004989852	0	36	0.0	-76.22	319.59	0.22	-76.00
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)SC=C1	REAL250004989853	0	27	-1.0	-48.31	258.46	-1.42	-49.73
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989854	0	30	0.0	-58.65	276.84	-0.27	-58.92
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)SC=C1	REAL250004989855	0	32	0.0	-41.97	286.54	0.77	-41.20
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)SC=C1	REAL250004989856	0	33	-1.0	-49.66	297.50	-0.04	-49.70
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)SC=C1	REAL250004989856	1	34	0.0	-47.50	296.57	0.35	-47.15
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])SC=C1	REAL250004989857	0	30	0.0	-45.94	272.25	-1.29	-47.23
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989858	0	35	-1.0	-53.06	307.41	-0.40	-53.46
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989858	1	36	0.0	-49.72	310.06	0.01	-49.71
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)SC=C1	REAL250004989859	0	31	0.0	-56.16	274.77	0.04	-56.12
CC1=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])SC=C1	REAL250004989860	0	31	0.0	-68.75	292.51	-4.29	-73.04
CC1=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)SC=C1	REAL250004989860	1	30	-1.0	-49.01	289.22	-4.69	-53.70
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)SC=C1	REAL250004989861	0	34	0.0	-44.53	308.65	1.59	-42.94
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)SC=C1	REAL250004989862	0	34	0.0	-55.13	308.51	1.29	-53.84
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)SC=C1	REAL250004989863	0	33	0.0	-42.62	294.11	0.56	-42.06
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)SC=C1	REAL250004989864	0	36	0.0	-55.28	315.69	1.11	-54.17
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)SC=C1	REAL250004989865	0	31	0.0	-42.62	286.96	0.74	-41.88
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)SC=C1	REAL250004989866	0	34	0.0	-41.50	293.62	1.06	-40.44
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989867	0	30	0.0	-44.85	272.14	-0.29	-45.14
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)SC=C1	REAL250004989868	0	32	-1.0	-52.48	285.24	-1.05	-53.53
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)SC=C1	REAL250004989868	1	33	0.0	-48.15	288.29	-0.75	-48.90
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)SC=C1	REAL250004989869	0	31	0.0	-45.54	278.44	0.01	-45.53
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)SC=C1	REAL250004989870	0	34	0.0	-41.28	293.63	1.06	-40.22
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)SC=C1	REAL250004989871	0	32	-1.0	-51.62	286.11	-0.74	-52.36
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)SC=C1	REAL250004989871	1	33	0.0	-47.88	289.17	-0.42	-48.30
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989872	0	35	-1.0	-51.86	304.11	-0.10	-51.96
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989872	1	36	0.0	-48.18	307.21	0.22	-47.96
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)SC=C1	REAL250004989873	0	32	0.0	-73.27	289.89	0.66	-72.61
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)SC=C1	REAL250004989874	0	34	0.0	-43.28	297.46	0.92	-42.36
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)SC=C1	REAL250004989875	0	32	0.0	-64.35	285.78	-0.42	-64.77
CC1=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)SC=C1	REAL250004989875	1	31	-1.0	-52.73	282.54	-1.74	-54.47
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989876	0	30	0.0	-44.65	276.94	0.04	-44.61
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)SC=C1	REAL250004989877	0	31	0.0	-67.55	278.37	-0.77	-68.32
CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989878	0	32	-1.0	-51.85	291.52	-0.93	-52.78
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989878	1	33	0.0	-47.99	294.61	-0.60	-48.59
CC1=C(S(=O)(=O)[N-]C(=O)C2CSCN2)SC=C1	REAL250004989879	0	28	-1.0	-48.65	273.97	-1.15	-49.80
CC1=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)SC=C1	REAL250004989879	1	29	0.0	-41.74	276.51	0.07	-41.67
COCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989880	0	33	-1.0	-49.41	305.65	-2.61	-52.02
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989880	1	34	0.0	-50.11	306.79	-2.31	-52.42
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989881	0	30	0.0	-44.87	272.17	-0.30	-45.17
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989882	0	35	-1.0	-51.78	313.02	-0.15	-51.93
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989882	1	36	0.0	-47.92	316.11	0.18	-47.74
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])SC=C1	REAL250004989883	0	30	0.0	-64.41	272.50	-1.45	-65.86
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)SC=C1	REAL250004989884	0	34	0.0	-56.21	296.33	0.39	-55.82
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])SC=C1	REAL250004989885	0	30	0.0	-45.95	272.23	-1.29	-47.24
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])SC=C1	REAL250004989886	0	30	0.0	-45.90	272.23	-1.29	-47.19
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)SC=C1	REAL250004989887	0	36	0.0	-44.96	307.36	0.03	-44.93
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)SC=C1	REAL250004989888	0	29	-1.0	-54.54	283.22	-0.13	-54.67
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)SC=C1	REAL250004989889	0	30	-1.0	-48.54	274.36	-0.94	-49.48
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)SC=C1	REAL250004989889	1	31	0.0	-50.22	275.78	-0.67	-50.89
CC1=C(S(=O)(=O)[N-]C(=O)C2COCCN2)SC=C1	REAL250004989890	0	31	-1.0	-48.34	281.81	-2.71	-51.05
CC1=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)SC=C1	REAL250004989890	1	32	0.0	-41.38	285.49	-1.35	-42.73
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)SC=C1	REAL250004989891	0	34	0.0	-48.04	296.60	0.65	-47.39
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)SC=C1	REAL250004989892	0	31	-1.0	-48.19	281.32	-2.70	-50.89
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)SC=C1	REAL250004989892	1	32	0.0	-42.71	287.30	-1.47	-44.18
CC1=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])SC=C1	REAL250004989893	0	31	0.0	-65.09	288.90	-1.67	-66.76
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])SC=C1	REAL250004989894	0	36	0.0	-65.80	310.67	-0.38	-66.18
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])SC=C1	REAL250004989895	0	33	0.0	-67.79	294.57	-0.62	-68.41
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])SC=C1	REAL250004989896	0	33	0.0	-62.67	287.16	-0.97	-63.64
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)SC=C1	REAL250004989897	0	31	0.0	-57.05	280.93	0.06	-56.99
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989898	0	29	-1.0	-51.86	270.00	-1.69	-53.55
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989898	1	30	0.0	-47.39	273.09	-1.36	-48.75
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)SC=C1	REAL250004989899	0	34	0.0	-44.03	297.99	0.46	-43.57
COCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989900	0	30	-1.0	-47.51	284.95	-3.44	-50.95
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)SC=C1	REAL250004989901	0	29	-1.0	-47.52	283.43	-1.24	-48.76
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])SC=C1	REAL250004989902	0	36	0.0	-72.09	301.52	-0.12	-72.21
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)SC=C1	REAL250004989903	0	31	0.0	-55.89	277.32	-0.26	-56.15
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989904	0	31	0.0	-67.31	285.19	-1.86	-69.17
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989905	0	29	0.0	-46.30	282.69	0.54	-45.76
C#CCNCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989905	1	28	-1.0	-51.43	279.74	-0.85	-52.28
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)SC=C1	REAL250004989906	0	36	0.0	-43.88	316.23	1.48	-42.40
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)CCC1	REAL250004989907	0	34	0.0	-47.05	292.19	1.06	-45.99
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989908	0	33	0.0	-43.31	293.85	0.53	-42.78
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989909	0	36	0.0	-42.81	315.35	1.29	-41.52
CC1=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)SC=C1	REAL250004989910	0	34	0.0	-41.18	303.82	1.25	-39.93
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)SC=C1	REAL250004989911	0	34	0.0	-67.53	297.61	0.68	-66.85
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)SC=C1	REAL250004989912	0	32	0.0	-64.41	285.22	-0.37	-64.78
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)SC=C1	REAL250004989912	1	31	-1.0	-54.08	285.05	-1.88	-55.96
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)SC=C1	REAL250004989913	0	29	-1.0	-59.44	284.27	-0.23	-59.67
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)SC=C1	REAL250004989914	0	34	0.0	-46.67	295.82	-0.22	-46.89
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)SC=C1	REAL250004989915	0	33	-1.0	-51.80	303.07	-0.19	-51.99
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)SC=C1	REAL250004989915	1	34	0.0	-47.76	304.53	0.19	-47.57
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)SC=C1	REAL250004989916	0	28	-1.0	-57.51	278.98	-2.09	-59.60
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)SC=C1	REAL250004989917	0	32	0.0	-63.47	285.72	-0.38	-63.85
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)SC=C1	REAL250004989917	1	31	-1.0	-54.24	285.07	-1.89	-56.13
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)SC=C1	REAL250004989918	0	33	-1.0	-49.10	298.25	-0.38	-49.48
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)SC=C1	REAL250004989918	1	34	0.0	-48.84	300.97	-0.03	-48.87
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989919	0	33	0.0	-59.54	294.23	0.42	-59.12
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989920	0	33	0.0	-43.73	289.41	0.49	-43.24
CC1=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)SC=C1	REAL250004989921	0	31	0.0	-66.40	278.37	-0.85	-67.25
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])SC=C1	REAL250004989922	0	33	0.0	-65.56	288.76	-0.82	-66.38
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)SC=C1	REAL250004989923	0	29	-1.0	-60.99	284.13	-1.09	-62.08
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989924	0	36	0.0	-69.26	319.84	1.31	-67.95
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)SC=C1	REAL250004989925	0	28	-1.0	-45.86	274.55	-1.47	-47.33
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)SC=C1	REAL250004989925	1	29	0.0	-40.75	274.67	0.02	-40.73
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)SC=C1	REAL250004989926	0	34	0.0	-44.40	290.04	0.88	-43.52
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)SC=C1	REAL250004989927	0	30	-1.0	-51.19	287.74	-5.55	-56.74
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])SC=C1	REAL250004989928	0	32	0.0	-40.46	281.83	-2.58	-43.04
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989929	0	34	0.0	-43.83	305.12	-2.15	-45.98
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)SC=C1	REAL250004989930	0	30	-1.0	-51.10	279.01	-0.80	-51.90
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)SC=C1	REAL250004989930	1	31	0.0	-48.00	283.78	-0.46	-48.46
CC1=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])SC=C1	REAL250004989931	0	33	0.0	-70.89	293.77	-0.83	-71.72
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989932	0	30	0.0	-44.88	272.14	-0.30	-45.18
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)C=CS2)CC1	REAL250004989933	0	31	0.0	-48.32	280.37	0.78	-47.54
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989934	0	35	-1.0	-51.77	313.02	-0.15	-51.92
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989934	1	36	0.0	-47.91	316.08	0.19	-47.72
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)SC=C1	REAL250004989935	0	29	-1.0	-52.89	283.60	-0.11	-53.00
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)SC=C1	REAL250004989936	0	33	-1.0	-48.63	294.84	-0.02	-48.65
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)SC=C1	REAL250004989937	0	34	0.0	-70.18	296.01	-0.17	-70.35
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)SC=C1	REAL250004989938	0	29	0.0	-68.59	272.30	-0.24	-68.83
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)SC=C1	REAL250004989939	0	32	0.0	-67.64	287.50	0.70	-66.94
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989940	0	30	-1.0	-48.13	285.26	-1.15	-49.28
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989940	1	31	0.0	-45.29	287.43	-0.85	-46.14
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)SC=C1	REAL250004989941	0	30	-1.0	-54.58	277.25	-4.67	-59.25
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)SC=C1	REAL250004989942	0	30	-1.0	-54.58	277.25	-4.67	-59.25
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)SC=C1	REAL250004989943	0	34	0.0	-63.31	296.04	0.63	-62.68
CC1=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])SC=C1	REAL250004989944	0	31	0.0	-77.20	299.63	-0.78	-77.98
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)SC=C1	REAL250004989945	0	34	0.0	-44.25	302.17	0.26	-43.99
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)SC=C1	REAL250004989946	0	34	0.0	-44.28	302.16	0.26	-44.02
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)SC=C1	REAL250004989947	0	35	-1.0	-53.35	300.17	-0.56	-53.91
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)SC=C1	REAL250004989947	1	36	0.0	-50.04	302.81	-0.18	-50.22
CC1=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])SC=C1	REAL250004989948	0	34	0.0	-70.08	309.85	-1.96	-72.04
CC1=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])SC=C1	REAL250004989949	0	34	0.0	-69.62	305.54	-0.14	-69.76
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)SC=C1	REAL250004989950	0	34	0.0	-71.11	299.77	-0.11	-71.22
CC1=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)SC=C1	REAL250004989951	0	34	0.0	-52.41	294.89	-0.25	-52.66
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989952	0	36	0.0	-66.64	312.99	0.20	-66.44
CC1=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)SC=C1	REAL250004989953	0	34	0.0	-66.79	303.47	0.10	-66.69
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989954	0	33	0.0	-56.23	298.52	0.58	-55.65
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989955	0	33	-1.0	-51.08	302.42	-2.46	-53.54
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)SC=C1	REAL250004989956	0	31	-1.0	-48.74	283.10	-0.46	-49.20
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)SC=C1	REAL250004989956	1	32	0.0	-50.36	286.59	-0.24	-50.60
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])SC=C1	REAL250004989957	0	30	0.0	-69.33	283.07	-1.32	-70.65
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989958	0	34	0.0	-55.76	311.32	1.13	-54.63
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)SC=C1	REAL250004989959	0	27	-1.0	-54.31	264.06	-1.02	-55.33
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])SC=C1	REAL250004989960	0	34	0.0	-62.55	298.94	-0.40	-62.95
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)SC=C1	REAL250004989961	0	32	0.0	-68.56	291.21	-0.08	-68.64
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)SC=C1	REAL250004989962	0	27	-1.0	-52.83	264.76	-1.02	-53.85
CC1=C(S(=O)(=O)[N-]C(=O)CCCON)SC=C1	REAL250004989963	0	30	-1.0	-52.74	286.31	-1.31	-54.05
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989964	0	30	-1.0	-49.47	284.41	-3.37	-52.84
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)SC=C1	REAL250004989965	0	36	0.0	-43.59	304.43	0.12	-43.47
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)SC=C1	REAL250004989966	0	36	0.0	-43.61	304.84	0.12	-43.49
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)SC=C1	REAL250004989967	0	30	-1.0	-54.54	280.22	-0.28	-54.82
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989968	0	33	0.0	-45.08	290.68	-0.49	-45.57
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989969	0	33	0.0	-45.04	290.69	-0.49	-45.53
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])SC=C1	REAL250004989970	0	34	0.0	-55.20	295.10	-0.20	-55.40
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)SC=C1	REAL250004989971	0	26	-1.0	-47.01	257.27	-2.35	-49.36
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989972	0	33	-1.0	-49.60	306.29	-2.41	-52.01
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989973	0	32	-1.0	-51.84	291.52	-0.93	-52.77
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CS1	REAL250004989973	1	33	0.0	-47.95	294.58	-0.59	-48.54
CC1=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])SC=C1	REAL250004989974	0	33	0.0	-70.72	294.70	-0.70	-71.42
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)SC=C1	REAL250004989975	0	34	0.0	-45.58	295.02	0.13	-45.45
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])SC=C1	REAL250004989976	0	28	0.0	-64.20	262.92	-1.24	-65.44
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)SC=C1	REAL250004989977	0	34	0.0	-67.77	298.14	-0.26	-68.03
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)SC=C1	REAL250004989978	0	32	0.0	-79.19	292.43	-0.20	-79.39
CC1=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)SC=C1	REAL250004989979	0	32	0.0	-59.61	285.16	0.65	-58.96
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)SC=C1	REAL250004989980	0	34	0.0	-58.31	296.10	0.70	-57.61
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250004989981	0	36	0.0	-70.22	312.48	0.04	-70.18
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004989982	0	34	0.0	-50.68	306.92	-0.10	-50.78
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250004989983	0	36	0.0	-44.29	310.85	-0.03	-44.32
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004989984	0	34	0.0	-59.77	302.93	0.01	-59.76
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004989985	0	34	0.0	-43.54	298.71	0.79	-42.75
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004989986	0	33	0.0	-68.11	298.80	-0.61	-68.72
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250004989987	0	29	-1.0	-50.26	273.26	-1.69	-51.95
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004989987	1	30	0.0	-47.79	276.86	-1.43	-49.22
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(N)C(C)C)=C1	REAL250004989988	0	35	-1.0	-47.34	310.30	0.01	-47.33
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250004989988	1	36	0.0	-46.55	311.43	0.31	-46.24
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004989989	0	36	0.0	-73.41	320.30	0.18	-73.23
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004989990	0	32	-1.0	-50.82	292.92	-0.92	-51.74
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004989990	1	33	0.0	-46.28	296.00	-0.59	-46.87
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CON)=C1	REAL250004989991	0	27	-1.0	-51.82	266.08	-0.99	-52.81
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004989992	0	30	0.0	-44.83	277.49	-0.07	-44.90
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250004989993	0	30	-1.0	-48.86	282.45	-0.86	-49.72
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004989994	0	33	0.0	-57.37	299.04	0.47	-56.90
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004989995	0	33	0.0	-45.26	294.45	-0.54	-45.80
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004989996	0	34	0.0	-59.82	301.21	0.61	-59.21
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1	REAL250004989997	0	36	0.0	-41.38	316.34	1.29	-40.09
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004989998	0	34	0.0	-41.34	309.15	1.49	-39.85
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250004989999	0	29	-1.0	-50.27	272.52	-1.72	-51.99
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004989999	1	30	0.0	-47.95	276.86	-1.43	-49.38
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990000	0	33	0.0	-43.78	294.36	0.44	-43.34
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=C1	REAL250004990001	0	35	-1.0	-51.55	307.47	-0.31	-51.86
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250004990001	1	36	0.0	-46.86	310.67	0.29	-46.57
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004990002	0	34	0.0	-44.36	300.64	0.76	-43.60
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250004990003	0	29	-1.0	-50.28	273.94	-1.67	-51.95
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004990003	1	30	0.0	-47.66	277.17	-1.34	-49.00
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=C1	REAL250004990004	0	35	-1.0	-47.45	310.99	0.03	-47.42
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250004990004	1	36	0.0	-47.00	310.81	0.01	-46.99
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990005	0	33	0.0	-43.34	299.17	0.78	-42.56
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004990006	0	34	0.0	-67.94	304.35	-0.18	-68.12
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990007	0	35	-1.0	-47.60	315.68	-0.15	-47.75
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990007	1	36	0.0	-46.74	316.81	0.15	-46.59
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990008	0	33	0.0	-43.81	294.37	0.43	-43.38
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004990009	0	33	0.0	-63.42	294.69	-0.72	-64.14
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004990010	0	33	0.0	-45.01	294.45	-0.54	-45.55
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004990011	0	33	0.0	-45.26	294.45	-0.54	-45.80
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250004990012	0	33	-1.0	-49.14	299.09	-0.36	-49.50
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004990012	1	34	0.0	-50.21	300.25	-0.07	-50.28
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004990013	0	34	0.0	-64.08	311.10	-0.92	-65.00
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250004990014	0	36	0.0	-66.25	316.77	0.12	-66.13
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004990015	0	36	0.0	-43.39	309.65	0.07	-43.32
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990016	0	32	-1.0	-50.69	292.22	-0.95	-51.64
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990016	1	33	0.0	-46.40	295.31	-0.62	-47.02
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990017	0	33	-1.0	-48.62	306.64	-2.63	-51.25
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004990018	0	34	0.0	-56.61	302.05	0.33	-56.28
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990019	0	34	0.0	-63.34	309.73	-1.19	-64.53
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990020	0	32	0.0	-45.27	304.92	1.27	-44.00
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990020	1	31	-1.0	-50.76	301.94	-0.11	-50.87
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990021	0	36	0.0	-42.05	316.05	1.27	-40.78
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990022	0	36	0.0	-58.39	316.43	1.16	-57.23
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990023	0	36	0.0	-42.70	311.61	1.23	-41.47
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004990024	0	34	0.0	-66.85	302.29	-0.25	-67.10
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250004990025	0	36	0.0	-64.67	310.98	-0.11	-64.78
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1	REAL250004990026	0	33	-1.0	-48.42	305.05	-0.21	-48.63
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004990026	1	34	0.0	-49.83	302.86	0.10	-49.73
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250004990027	0	36	0.0	-70.03	315.97	-0.09	-70.12
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990028	0	33	0.0	-43.83	295.05	0.46	-43.37
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C)=C(C)S2)CC1	REAL250004990029	0	34	0.0	-48.84	304.36	1.34	-47.50
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004990030	0	32	0.0	-66.64	293.76	0.49	-66.15
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990031	0	33	-1.0	-47.26	307.49	-0.40	-47.66
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990031	1	34	0.0	-43.93	309.63	-0.10	-44.03
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1	REAL250004990032	0	33	-1.0	-53.64	300.17	-3.91	-57.55
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1	REAL250004990033	0	33	-1.0	-53.64	300.17	-3.91	-57.55
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990034	0	36	0.0	-55.08	320.72	1.32	-53.76
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250004990035	0	33	0.0	-68.37	305.27	-0.57	-68.94
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1	REAL250004990036	0	30	-1.0	-51.55	286.24	-0.33	-51.88
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1	REAL250004990037	0	30	-1.0	-53.06	286.98	-0.26	-53.32
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)CCCON)=C1	REAL250004990038	0	33	-1.0	-51.76	308.53	-0.57	-52.33
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990039	0	33	-1.0	-48.70	307.33	-2.60	-51.30
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=C1	REAL250004990040	0	33	-1.0	-53.46	302.45	0.45	-53.01
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990041	0	36	0.0	-44.05	312.90	0.26	-43.79
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990042	0	36	0.0	-44.33	312.90	0.26	-44.07
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250004990043	0	29	-1.0	-44.28	280.73	-1.58	-45.86
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990044	0	35	-1.0	-50.83	313.72	-0.18	-51.01
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=C(C)S1	REAL250004990044	1	36	0.0	-46.88	316.81	0.15	-46.73
CC1=C(C)SC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004990045	0	31	0.0	-65.04	288.34	-0.62	-65.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)C=N1	REAL250004990046	0	37	-1.0	-48.40	314.49	-1.25	-49.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C=N1	REAL250004990046	1	38	0.0	-45.41	317.62	-0.94	-46.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)C=N1	REAL250004990047	0	37	-1.0	-45.37	316.51	-1.19	-46.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C=N1	REAL250004990047	1	38	0.0	-46.74	316.66	-0.67	-47.41
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990048	0	38	0.0	-42.97	318.03	-0.55	-43.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=N1	REAL250004990049	0	36	0.0	-41.29	303.57	0.03	-41.26
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990050	0	38	0.0	-43.63	318.06	-0.56	-44.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)C=N1	REAL250004990051	0	39	0.0	-39.45	319.97	0.83	-38.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)C=N1	REAL250004990052	0	37	0.0	-72.30	314.40	-0.45	-72.75
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCCC1	REAL250004990053	0	39	0.0	-47.28	318.45	0.68	-46.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)C=N1	REAL250004990054	0	37	0.0	-46.58	308.23	0.47	-46.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)C=N1	REAL250004990055	0	32	-1.0	-51.81	295.49	-1.20	-53.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=N1	REAL250004990056	0	34	0.0	-47.08	293.62	-0.51	-47.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)C=N1	REAL250004990057	0	37	0.0	-45.91	308.65	0.09	-45.82
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990058	0	35	-1.0	-48.19	310.19	-1.20	-49.39
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990058	1	36	0.0	-46.31	313.28	-0.87	-47.18
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990059	0	41	0.0	-43.11	339.53	0.23	-42.88
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990060	0	41	0.0	-43.68	339.54	0.23	-43.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)C=N1	REAL250004990061	0	39	0.0	-59.87	326.38	0.80	-59.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=N1	REAL250004990062	0	36	0.0	-57.00	299.25	-0.39	-57.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)C=N1	REAL250004990063	0	37	0.0	-71.31	308.22	0.65	-70.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=N1	REAL250004990064	0	35	0.0	-68.28	296.13	-1.54	-69.82
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990065	0	41	0.0	-51.31	326.31	-0.81	-52.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)C=N1	REAL250004990066	0	39	0.0	-59.00	319.11	-0.02	-59.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=N1	REAL250004990067	0	33	0.0	-49.15	290.56	-1.68	-50.83
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=N1	REAL250004990068	0	35	0.0	-61.50	290.84	-1.76	-63.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=N1	REAL250004990069	0	34	0.0	-78.04	298.23	-1.16	-79.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=N1	REAL250004990070	0	36	0.0	-46.40	305.09	-0.70	-47.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])C=N1	REAL250004990071	0	41	0.0	-46.08	325.43	0.14	-45.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)C=N1	REAL250004990072	0	35	-1.0	-47.34	320.61	-1.27	-48.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)C=N1	REAL250004990072	1	36	0.0	-52.45	321.75	-0.96	-53.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)C=N1	REAL250004990073	0	39	0.0	-68.35	318.92	-0.51	-68.86
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCC[NH2+]1	REAL250004990074	0	39	0.0	-45.33	317.89	0.92	-44.41
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)C1	REAL250004990075	0	36	0.0	-60.38	308.33	-0.01	-60.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)C=N1	REAL250004990076	0	33	0.0	-76.82	303.18	-1.81	-78.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)C=N1	REAL250004990076	1	32	-1.0	-51.58	299.72	-2.21	-53.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)C=N1	REAL250004990077	0	32	-1.0	-47.50	290.37	-1.72	-49.22
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990078	0	36	0.0	-58.42	307.24	-2.10	-60.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=N1	REAL250004990079	0	36	0.0	-60.53	309.06	-0.89	-61.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)C=N1	REAL250004990080	0	37	0.0	-82.08	319.35	-0.44	-82.52
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990081	0	39	0.0	-56.75	319.89	0.50	-56.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=N1	REAL250004990082	0	36	0.0	-70.56	308.47	-0.98	-71.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])C=N1	REAL250004990083	0	37	0.0	-50.04	310.87	-2.96	-53.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=N1	REAL250004990084	0	36	0.0	-39.08	299.06	-0.93	-40.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)C=N1	REAL250004990085	0	39	0.0	-68.56	322.63	-0.54	-69.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])C=N1	REAL250004990086	0	39	0.0	-48.39	311.76	-0.48	-48.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)C=N1	REAL250004990087	0	39	0.0	-58.67	316.11	-0.72	-59.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])C=N1	REAL250004990088	0	39	0.0	-69.11	323.56	-0.45	-69.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)C=N1	REAL250004990089	0	39	0.0	-63.28	323.02	0.53	-62.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=N1	REAL250004990090	0	33	0.0	-57.97	287.31	-1.54	-59.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])C=N1	REAL250004990091	0	37	0.0	-63.92	309.77	-1.46	-65.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=N1	REAL250004990092	0	34	0.0	-44.68	288.93	-0.31	-44.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=N1	REAL250004990093	0	34	0.0	-44.29	290.21	-1.71	-46.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)C=N1	REAL250004990094	0	39	0.0	-53.69	336.03	1.31	-52.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)C=N1	REAL250004990095	0	31	-1.0	-51.35	290.34	-5.73	-57.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)C=N1	REAL250004990095	1	32	0.0	-58.15	293.81	-5.34	-63.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=N1	REAL250004990096	0	34	0.0	-42.05	287.74	-0.38	-42.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)C=N1	REAL250004990097	0	39	0.0	-54.67	323.50	0.40	-54.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)C=N1	REAL250004990098	0	37	0.0	-70.76	310.32	0.62	-70.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)C=N1	REAL250004990099	0	37	0.0	-58.57	302.16	-0.04	-58.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)C=N1	REAL250004990100	0	37	0.0	-45.41	308.88	0.64	-44.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=N1	REAL250004990101	0	33	0.0	-42.29	283.11	-0.77	-43.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=N1	REAL250004990102	0	36	0.0	-65.64	302.02	-0.18	-65.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)C=N1	REAL250004990103	0	32	-1.0	-53.70	294.22	-0.05	-53.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)C=N1	REAL250004990104	0	32	-1.0	-54.32	294.10	-0.04	-54.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=N1	REAL250004990105	0	32	0.0	-66.26	282.45	-2.19	-68.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=N1	REAL250004990106	0	36	0.0	-59.39	301.90	-0.19	-59.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)C=N1	REAL250004990107	0	34	-1.0	-44.99	293.95	-1.57	-46.56
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=N1	REAL250004990107	1	35	0.0	-45.74	293.77	-1.60	-47.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)C=N1	REAL250004990108	0	37	-1.0	-45.38	316.53	-1.19	-46.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C=N1	REAL250004990108	1	38	0.0	-44.96	317.62	-0.94	-45.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=N1	REAL250004990109	0	35	0.0	-71.34	303.95	-1.40	-72.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)C=N1	REAL250004990110	0	32	-1.0	-48.46	293.61	-6.39	-54.85
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990111	0	31	-1.0	-48.28	275.86	-2.52	-50.80
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990111	1	32	0.0	-45.08	278.97	-2.20	-47.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)C=N1	REAL250004990112	0	32	-1.0	-49.99	288.92	0.30	-49.69
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990113	0	41	0.0	-42.94	334.85	1.10	-41.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])C=N1	REAL250004990114	0	41	0.0	-75.46	346.95	0.16	-75.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)C=N1	REAL250004990115	0	37	-1.0	-45.41	308.47	-1.08	-46.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)C=N1	REAL250004990116	0	35	-1.0	-47.35	298.93	-1.32	-48.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=N1	REAL250004990116	1	36	0.0	-50.56	302.84	-1.11	-51.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=N1	REAL250004990117	0	38	0.0	-73.24	325.45	-0.62	-73.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=N1	REAL250004990118	0	29	-1.0	-46.57	266.84	-2.40	-48.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)C=N1	REAL250004990119	0	39	0.0	-63.71	319.70	0.55	-63.16
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990120	0	32	0.0	-55.84	282.69	-1.11	-56.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=N1	REAL250004990121	0	34	0.0	-43.15	293.16	-0.12	-43.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)C=N1	REAL250004990122	0	35	-1.0	-46.27	303.37	-0.88	-47.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=N1	REAL250004990122	1	36	0.0	-47.22	303.53	-0.63	-47.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=N1	REAL250004990123	0	32	0.0	-44.27	278.11	-2.12	-46.39
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990124	0	37	-1.0	-46.27	314.96	-1.09	-47.36
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990124	1	38	0.0	-46.02	315.91	-0.83	-46.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=N1	REAL250004990125	0	33	0.0	-58.02	284.15	-0.98	-59.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=N1	REAL250004990126	0	33	0.0	-66.19	298.37	-5.12	-71.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)C=N1	REAL250004990126	1	32	-1.0	-45.95	295.07	-5.52	-51.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)C=N1	REAL250004990127	0	38	0.0	-63.23	315.44	-2.30	-65.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=N1	REAL250004990128	0	36	0.0	-42.28	314.50	0.75	-41.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)C=N1	REAL250004990129	0	39	0.0	-61.29	316.12	-0.70	-61.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=N1	REAL250004990130	0	36	0.0	-52.41	314.36	0.46	-51.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=N1	REAL250004990131	0	35	0.0	-40.39	299.99	-0.30	-40.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C=N1	REAL250004990132	0	38	0.0	-52.54	321.54	0.28	-52.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=N1	REAL250004990133	0	33	0.0	-40.23	292.81	-0.09	-40.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=N1	REAL250004990134	0	36	0.0	-40.99	302.00	0.08	-40.91
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990135	0	32	0.0	-42.62	278.02	-1.14	-43.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C=N1	REAL250004990136	0	34	-1.0	-45.72	293.08	-1.88	-47.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=N1	REAL250004990136	1	35	0.0	-45.79	295.08	-1.27	-47.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=N1	REAL250004990137	0	33	0.0	-43.33	284.28	-0.81	-44.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=N1	REAL250004990138	0	36	0.0	-41.02	302.02	0.08	-40.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C=N1	REAL250004990139	0	34	-1.0	-45.64	292.69	-1.89	-47.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=N1	REAL250004990139	1	35	0.0	-45.74	293.75	-1.59	-47.33
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990140	0	37	-1.0	-48.26	309.99	-0.95	-49.21
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990140	1	38	0.0	-45.43	313.07	-0.63	-46.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=N1	REAL250004990141	0	34	0.0	-69.82	295.73	-0.16	-69.98
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=N1	REAL250004990142	0	36	0.0	-40.22	303.54	0.14	-40.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=N1	REAL250004990143	0	34	0.0	-63.11	294.10	-1.37	-64.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)C=N1	REAL250004990143	1	33	-1.0	-50.65	290.91	-2.73	-53.38
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990144	0	32	0.0	-42.27	282.82	-0.80	-43.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250004990145	0	33	0.0	-65.74	287.30	-1.76	-67.50
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990146	0	34	-1.0	-45.16	299.33	-1.73	-46.89
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990146	1	35	0.0	-45.54	300.46	-1.43	-46.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSCN2)C=N1	REAL250004990147	0	30	-1.0	-43.19	281.60	-2.34	-45.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)C=N1	REAL250004990147	1	31	0.0	-40.66	285.09	-0.91	-41.57
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990148	0	35	-1.0	-45.89	311.51	-3.44	-49.33
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990148	1	36	0.0	-47.58	312.64	-3.14	-50.72
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990149	0	32	0.0	-42.68	278.03	-1.15	-43.83
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990150	0	37	-1.0	-48.22	318.88	-0.98	-49.20
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990150	1	38	0.0	-45.46	321.96	-0.65	-46.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)C=N1	REAL250004990151	0	39	0.0	-66.19	319.69	0.53	-65.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=N1	REAL250004990152	0	32	0.0	-61.77	278.35	-2.30	-64.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)C=N1	REAL250004990153	0	39	0.0	-55.39	315.75	0.22	-55.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)C=N1	REAL250004990154	0	39	0.0	-45.18	315.71	0.45	-44.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=N1	REAL250004990155	0	36	0.0	-56.59	302.57	-0.45	-57.04
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CC[NH2+]C1	REAL250004990156	0	39	0.0	-51.32	317.16	0.81	-50.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=N1	REAL250004990157	0	32	0.0	-43.70	278.08	-2.11	-45.81
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=N1	REAL250004990158	0	32	0.0	-44.30	278.09	-2.11	-46.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)C=N1	REAL250004990159	0	39	0.0	-76.75	322.63	-0.52	-77.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)C=N1	REAL250004990160	0	39	0.0	-59.68	316.10	-0.69	-60.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C=N1	REAL250004990161	0	38	0.0	-41.98	310.30	-0.70	-42.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)C=N1	REAL250004990162	0	31	-1.0	-51.23	289.10	-0.99	-52.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=N1	REAL250004990163	0	32	-1.0	-46.70	282.73	-1.94	-48.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=N1	REAL250004990163	1	33	0.0	-49.26	284.64	-1.61	-50.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCCN2)C=N1	REAL250004990164	0	33	-1.0	-46.97	290.89	-3.66	-50.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)C=N1	REAL250004990164	1	34	0.0	-40.75	293.16	-2.31	-43.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=N1	REAL250004990165	0	36	0.0	-44.91	302.44	-0.19	-45.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)C=N1	REAL250004990166	0	37	0.0	-41.02	311.05	-1.57	-42.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2COCCN2)C=N1	REAL250004990166	1	36	-1.0	-46.89	308.02	-2.87	-49.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)C=N1	REAL250004990167	0	33	-1.0	-46.57	290.19	-3.70	-50.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)C=N1	REAL250004990167	1	34	0.0	-40.84	293.16	-2.31	-43.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)S2)C=N1	REAL250004990168	0	28	-1.0	-51.40	280.54	-1.92	-53.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=N1	REAL250004990169	0	33	0.0	-62.44	294.75	-2.50	-64.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C=N1	REAL250004990170	0	38	0.0	-62.93	316.90	-0.98	-63.91
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=N1	REAL250004990171	0	35	0.0	-64.41	300.42	-1.46	-65.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)C=N1	REAL250004990172	0	39	0.0	-39.75	314.03	0.49	-39.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=N1	REAL250004990173	0	35	0.0	-42.41	293.31	-1.51	-43.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)C=N1	REAL250004990174	0	33	0.0	-79.19	302.90	-1.81	-81.00
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)C=N1	REAL250004990174	1	32	-1.0	-51.71	299.43	-2.21	-53.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)C=N1	REAL250004990175	0	37	0.0	-44.46	308.65	0.00	-44.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)C=N1	REAL250004990176	0	33	0.0	-56.26	289.24	-0.93	-57.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)C=N1	REAL250004990177	0	38	0.0	-59.97	314.99	-2.60	-62.57
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990178	0	31	-1.0	-48.23	275.88	-2.53	-50.76
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990178	1	32	0.0	-45.39	278.97	-2.20	-47.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=N1	REAL250004990179	0	36	0.0	-42.39	303.84	-0.36	-42.75
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990180	0	32	-1.0	-46.32	290.29	-4.21	-50.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)C=N1	REAL250004990181	0	37	0.0	-59.89	313.98	0.19	-59.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)C=N1	REAL250004990182	0	31	-1.0	-43.36	290.18	-2.25	-45.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C=N1	REAL250004990183	0	38	0.0	-68.99	307.40	-0.97	-69.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)C=N1	REAL250004990184	0	37	0.0	-68.07	315.95	0.34	-67.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=N1	REAL250004990185	0	33	0.0	-55.21	285.70	-1.24	-56.45
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990186	0	33	0.0	-64.32	291.05	-2.70	-67.02
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990187	0	31	0.0	-44.23	288.57	-0.31	-44.54
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990187	1	30	-1.0	-48.39	285.59	-1.69	-50.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)C=N1	REAL250004990188	0	32	-1.0	-47.01	294.42	-1.12	-48.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)C=N1	REAL250004990189	0	32	-1.0	-58.09	297.61	-1.64	-59.73
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990190	0	40	-1.0	-45.48	334.84	-0.56	-46.04
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990190	1	41	0.0	-46.83	334.67	-0.02	-46.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C=N1	REAL250004990191	0	38	0.0	-41.71	322.11	0.63	-41.08
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CCC1	REAL250004990192	0	36	0.0	-46.26	300.56	0.07	-46.19
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990193	0	35	0.0	-40.92	299.71	-0.31	-41.23
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990194	0	38	0.0	-40.62	321.21	0.45	-40.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=N1	REAL250004990195	0	36	0.0	-38.91	311.43	0.42	-38.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)C=N1	REAL250004990196	0	37	0.0	-69.50	313.98	-0.85	-70.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)C=N1	REAL250004990197	0	39	0.0	-57.45	318.39	0.42	-57.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=N1	REAL250004990198	0	36	0.0	-64.33	303.46	-0.15	-64.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=N1	REAL250004990199	0	34	0.0	-62.24	294.09	-1.37	-63.61
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)C=N1	REAL250004990199	1	33	-1.0	-50.64	290.93	-2.74	-53.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)C=N1	REAL250004990200	0	31	-1.0	-56.00	290.15	-1.08	-57.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=N1	REAL250004990201	0	36	0.0	-45.09	302.92	-1.00	-46.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)C=N1	REAL250004990202	0	37	0.0	-47.54	308.11	-1.73	-49.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CNCCO2)C=N1	REAL250004990202	1	36	-1.0	-50.82	307.00	-3.03	-53.85
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)C=N1	REAL250004990203	0	35	-1.0	-48.29	307.24	-0.96	-49.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=N1	REAL250004990203	1	36	0.0	-44.65	312.06	-0.69	-45.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)C=N1	REAL250004990204	0	39	0.0	-65.75	325.90	0.57	-65.18
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)C=N1	REAL250004990205	0	30	-1.0	-54.17	284.84	-2.93	-57.10
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990206	0	38	-1.0	-45.04	333.64	-0.39	-45.43
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990206	1	39	0.0	-45.30	334.77	-0.09	-45.39
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=N1	REAL250004990207	0	34	0.0	-63.10	294.08	-1.37	-64.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)C=N1	REAL250004990207	1	33	-1.0	-50.62	290.90	-2.73	-53.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)C=N1	REAL250004990208	0	41	0.0	-41.38	326.61	-0.33	-41.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)C=N1	REAL250004990209	0	39	0.0	-51.71	315.26	0.26	-51.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)C=N1	REAL250004990210	0	35	-1.0	-45.70	304.11	-1.22	-46.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=N1	REAL250004990210	1	36	0.0	-46.21	306.82	-0.86	-47.07
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990211	0	35	0.0	-56.75	300.09	-0.42	-57.17
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990212	0	35	0.0	-41.62	295.27	-0.34	-41.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=N1	REAL250004990213	0	33	0.0	-65.25	286.69	-1.80	-67.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)C=N1	REAL250004990214	0	39	0.0	-46.35	314.80	0.61	-45.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=N1	REAL250004990215	0	35	0.0	-62.84	294.64	-1.69	-64.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)C=N1	REAL250004990216	0	31	-1.0	-57.59	290.01	-1.94	-59.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)C=N1	REAL250004990217	0	39	0.0	-67.34	312.83	0.56	-66.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)C=N1	REAL250004990218	0	39	0.0	-41.33	323.33	0.61	-40.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)C=N1	REAL250004990219	0	39	0.0	-55.33	313.05	0.35	-54.98
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990220	0	38	0.0	-66.26	325.69	0.48	-65.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CCC(C)C)C=N1	REAL250004990221	0	40	-1.0	-45.28	338.40	-0.44	-45.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)C=N1	REAL250004990221	1	41	0.0	-45.68	339.53	-0.14	-45.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])C=N1	REAL250004990222	0	39	0.0	-64.40	323.39	-0.46	-64.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)C=N1	REAL250004990223	0	41	0.0	-41.96	326.59	-0.31	-42.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)C=N1	REAL250004990224	0	30	-1.0	-46.00	282.51	-2.29	-48.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)C=N1	REAL250004990224	1	31	0.0	-41.46	284.88	-0.92	-42.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=N1	REAL250004990225	0	36	0.0	-44.16	298.95	-0.10	-44.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)C=N1	REAL250004990226	0	32	-1.0	-48.44	293.59	-6.38	-54.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC(C)C2)C=N1	REAL250004990227	0	38	-1.0	-47.62	319.55	-0.68	-48.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)C=N1	REAL250004990227	1	39	0.0	-49.73	322.67	-0.44	-50.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCOC2)C=N1	REAL250004990228	0	36	-1.0	-47.70	308.68	-2.97	-50.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)C=N1	REAL250004990228	1	37	0.0	-53.02	306.80	-2.60	-55.62
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990229	0	41	0.0	-43.33	331.20	-0.18	-43.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=N1	REAL250004990230	0	34	0.0	-41.44	290.13	-3.55	-44.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3NCCOC32)C=N1	REAL250004990231	0	34	-1.0	-49.02	290.69	-3.00	-52.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)C=N1	REAL250004990231	1	35	0.0	-53.43	293.15	-0.97	-54.40
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990232	0	36	0.0	-42.18	310.99	-2.99	-45.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)C=N1	REAL250004990233	0	37	0.0	-43.66	299.00	0.84	-42.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=N1	REAL250004990234	0	32	-1.0	-45.63	284.94	-1.57	-47.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=N1	REAL250004990234	1	33	0.0	-48.63	286.52	-1.48	-50.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2C)C=N1	REAL250004990235	0	38	-1.0	-50.50	314.94	-0.82	-51.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)C=N1	REAL250004990235	1	39	0.0	-50.45	317.01	-0.50	-50.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)C=N1	REAL250004990236	0	39	0.0	-59.60	318.49	-0.02	-59.62
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)C1	REAL250004990237	0	36	-1.0	-48.74	316.19	-2.96	-51.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)C=N1	REAL250004990238	0	37	0.0	-60.81	307.45	-1.97	-62.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=N1	REAL250004990239	0	35	0.0	-68.04	299.63	-1.67	-69.71
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)C=N1	REAL250004990240	0	39	0.0	-58.86	326.35	0.87	-57.99
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990241	0	32	0.0	-42.68	278.03	-1.15	-43.83
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)CC1	REAL250004990242	0	33	0.0	-47.51	288.75	-0.21	-47.72
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990243	0	37	-1.0	-45.15	320.83	-0.95	-46.10
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990243	1	38	0.0	-45.87	321.96	-0.65	-46.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)C=N1	REAL250004990244	0	31	-1.0	-49.55	289.46	-0.95	-50.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]2(N)CC[C@H](O)C2)C=N1	REAL250004990245	0	36	-1.0	-51.13	309.39	-4.67	-55.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)C=N1	REAL250004990245	1	37	0.0	-48.56	312.00	-4.47	-53.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)C=N1	REAL250004990246	0	35	-1.0	-45.30	300.72	-0.86	-46.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)C=N1	REAL250004990247	0	35	0.0	-44.70	300.40	-2.32	-47.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23COC(CN2)C3)C=N1	REAL250004990247	1	34	-1.0	-47.00	297.61	-3.55	-50.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=N1	REAL250004990248	0	36	0.0	-67.16	303.65	-1.17	-68.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=N1	REAL250004990249	0	31	0.0	-64.73	278.14	-1.05	-65.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=N1	REAL250004990250	0	34	0.0	-63.54	293.35	-0.14	-63.68
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990251	0	32	-1.0	-47.94	290.14	-2.01	-49.95
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990251	1	33	0.0	-42.82	293.28	-1.68	-44.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=N1	REAL250004990252	0	32	-1.0	-50.98	283.13	-5.52	-56.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=N1	REAL250004990253	0	32	-1.0	-50.98	283.13	-5.52	-56.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=N1	REAL250004990254	0	36	0.0	-59.40	301.89	-0.20	-59.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)C=N1	REAL250004990255	0	37	0.0	-68.48	319.50	-0.42	-68.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)C=N1	REAL250004990256	0	33	0.0	-53.76	299.28	-1.86	-55.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)C=N1	REAL250004990256	1	32	-1.0	-53.23	295.82	-2.27	-55.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)C=N1	REAL250004990257	0	39	0.0	-46.97	316.56	0.36	-46.61
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=C2)C1	REAL250004990258	0	36	-1.0	-46.95	315.28	-2.80	-49.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)C=N1	REAL250004990259	0	39	0.0	-43.96	312.16	0.63	-43.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)C=N1	REAL250004990260	0	39	0.0	-59.62	322.72	0.40	-59.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])C=N1	REAL250004990261	0	33	0.0	-74.17	305.48	-1.61	-75.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=N1	REAL250004990262	0	36	0.0	-42.39	303.85	-0.36	-42.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=N1	REAL250004990263	0	36	0.0	-42.01	308.03	-0.57	-42.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)C=N1	REAL250004990264	0	39	0.0	-47.12	316.70	0.49	-46.63
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)C=N1	REAL250004990265	0	33	0.0	-51.38	297.66	-1.93	-53.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)C=N1	REAL250004990266	0	39	0.0	-40.56	323.31	0.59	-39.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)C=N1	REAL250004990267	0	37	-1.0	-46.73	307.74	-1.26	-47.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C=N1	REAL250004990267	1	38	0.0	-46.26	308.64	-1.00	-47.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)C=N1	REAL250004990268	0	39	0.0	-45.72	315.81	0.41	-45.31
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])C=N1	REAL250004990269	0	36	0.0	-67.00	315.71	-2.79	-69.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)C=N1	REAL250004990270	0	37	0.0	-43.79	311.91	0.64	-43.15
CC1=CC=C(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)C=N1	REAL250004990271	0	32	-1.0	-53.74	297.36	-2.03	-55.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)C=N1	REAL250004990272	0	37	0.0	-67.56	319.31	-0.46	-68.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=N1	REAL250004990273	0	36	0.0	-66.06	311.39	-0.99	-67.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250004990274	0	39	0.0	-72.17	330.22	-0.20	-72.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=N1	REAL250004990275	0	36	0.0	-70.21	308.09	-1.06	-71.27
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=N1	REAL250004990276	0	36	0.0	-51.99	303.27	-1.24	-53.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)C=N1	REAL250004990277	0	39	0.0	-38.48	323.01	0.76	-37.72
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990278	0	38	0.0	-63.29	318.87	-0.64	-63.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=N1	REAL250004990279	0	36	0.0	-63.29	309.34	-0.74	-64.03
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990280	0	35	0.0	-53.56	304.38	-0.26	-53.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)C=N1	REAL250004990281	0	39	0.0	-68.56	322.63	-0.54	-69.10
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990282	0	35	-1.0	-50.99	306.34	-3.35	-54.34
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)C=N1	REAL250004990283	0	39	0.0	-56.03	321.56	0.27	-55.76
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)C=N1	REAL250004990284	0	39	0.0	-42.55	324.28	0.26	-42.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)C=N1	REAL250004990285	0	39	0.0	-41.70	324.42	0.34	-41.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)C=N1	REAL250004990286	0	37	0.0	-49.74	312.18	-2.42	-52.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)C=N1	REAL250004990287	0	33	-1.0	-46.86	291.47	-1.44	-48.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=N1	REAL250004990287	1	34	0.0	-48.22	294.90	-1.19	-49.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=N1	REAL250004990288	0	32	0.0	-65.92	288.92	-2.15	-68.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)C=N1	REAL250004990289	0	41	0.0	-56.95	331.64	0.18	-56.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCCC2)C=N1	REAL250004990290	0	38	-1.0	-49.63	315.23	-0.59	-50.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)C=N1	REAL250004990290	1	39	0.0	-49.43	316.64	-0.06	-49.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)C=N1	REAL250004990291	0	32	-1.0	-57.49	295.39	-2.20	-59.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)C=N1	REAL250004990292	0	39	0.0	-64.91	322.57	-0.66	-65.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)C=N1	REAL250004990293	0	39	0.0	-42.20	324.31	0.27	-41.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)C=N1	REAL250004990294	0	37	0.0	-67.53	315.23	-2.79	-70.32
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990295	0	36	0.0	-53.17	317.17	0.30	-52.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)C=N1	REAL250004990296	0	39	0.0	-66.17	319.68	0.52	-65.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C)C=N1	REAL250004990297	0	40	-1.0	-50.16	326.38	-0.49	-50.65
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)C=N1	REAL250004990297	1	41	0.0	-43.26	328.12	-0.22	-43.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)C=N1	REAL250004990298	0	39	0.0	-68.53	322.63	-0.53	-69.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=N1	REAL250004990299	0	29	-1.0	-50.81	269.94	-1.87	-52.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)C=N1	REAL250004990300	0	31	-1.0	-53.07	293.91	-2.97	-56.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)C=N1	REAL250004990300	1	32	0.0	-83.13	297.37	-2.57	-85.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=N1	REAL250004990301	0	36	0.0	-62.39	305.13	-1.23	-63.62
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=N1	REAL250004990302	0	34	0.0	-67.30	299.53	-1.06	-68.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=N1	REAL250004990303	0	29	-1.0	-49.39	270.62	-1.86	-51.25
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCON)C=N1	REAL250004990304	0	32	-1.0	-49.26	292.18	-2.15	-51.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)C=N1	REAL250004990305	0	41	0.0	-43.66	335.21	-0.04	-43.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)C=N1	REAL250004990306	0	37	0.0	-48.98	308.37	-0.82	-49.80
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNC[C@@H](C)O2)C=N1	REAL250004990306	1	36	-1.0	-46.28	305.28	-2.16	-48.44
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)C=N1	REAL250004990307	0	33	0.0	-68.65	301.64	-3.70	-72.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)C=N1	REAL250004990307	1	33	0.0	-85.34	301.54	-3.68	-89.02
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)C=N1	REAL250004990307	1	32	-1.0	-46.65	298.18	-4.10	-50.75
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)C=N1	REAL250004990308	0	39	0.0	-38.94	319.99	0.82	-38.12
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990309	0	32	-1.0	-46.33	290.27	-4.20	-50.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C=N1	REAL250004990310	0	38	0.0	-41.98	310.30	-0.70	-42.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C=N1	REAL250004990311	0	38	0.0	-42.69	313.19	-0.80	-43.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)C=N1	REAL250004990312	0	39	0.0	-38.89	319.96	0.83	-38.06
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)C=N1	REAL250004990313	0	37	0.0	-46.34	315.38	-0.01	-46.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)C=N1	REAL250004990314	0	41	0.0	-43.06	335.19	-0.03	-43.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)C=N1	REAL250004990315	0	39	0.0	-66.07	319.68	0.54	-65.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)C=N1	REAL250004990316	0	32	-1.0	-50.94	286.11	-1.13	-52.07
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)C=N1	REAL250004990317	0	37	0.0	-65.53	312.53	0.34	-65.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])C=N1	REAL250004990318	0	37	0.0	-45.49	302.97	-2.77	-48.26
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990319	0	35	0.0	-42.76	296.53	-1.31	-44.07
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990320	0	35	0.0	-43.41	296.56	-1.32	-44.73
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=N1	REAL250004990321	0	36	0.0	-59.91	302.74	-1.12	-61.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)C=N1	REAL250004990322	0	35	0.0	-74.72	305.67	-3.37	-78.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=N1	REAL250004990323	0	28	-1.0	-42.11	263.67	-3.18	-45.29
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990324	0	35	-1.0	-46.46	312.14	-3.24	-49.70
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990325	0	34	-1.0	-48.32	297.38	-1.76	-50.08
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=C1	REAL250004990325	1	35	0.0	-45.95	300.47	-1.43	-47.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)C=N1	REAL250004990326	0	39	0.0	-54.86	318.05	0.19	-54.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])C=N1	REAL250004990327	0	35	0.0	-69.49	304.80	-1.64	-71.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=N1	REAL250004990328	0	36	0.0	-45.64	304.28	-0.73	-46.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=N1	REAL250004990329	0	30	0.0	-63.07	271.29	-2.22	-65.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)C=N1	REAL250004990330	0	37	0.0	-58.97	309.96	-0.85	-59.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)C=N1	REAL250004990331	0	37	0.0	-71.62	309.19	0.27	-71.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)C=N1	REAL250004990332	0	37	0.0	-69.06	315.64	-2.81	-71.87
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)C=N1	REAL250004990333	0	37	0.0	-68.74	308.19	0.52	-68.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=N1	REAL250004990334	0	36	0.0	-66.70	306.49	-1.24	-67.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)C=N1	REAL250004990335	0	37	0.0	-69.09	316.29	-0.33	-69.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)C=N1	REAL250004990336	0	39	0.0	-54.28	319.27	0.15	-54.13
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)C=N1	REAL250004990337	0	39	0.0	-62.80	324.88	-0.68	-63.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)C=N1	REAL250004990338	0	37	0.0	-49.02	309.21	0.18	-48.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)C=N1	REAL250004990339	0	37	0.0	-55.70	313.87	0.23	-55.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=N1	REAL250004990340	0	34	0.0	-75.30	298.31	-1.05	-76.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=N1	REAL250004990341	0	34	0.0	-58.75	293.53	-0.34	-59.09
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2NCCO[C@H]2C)C=N1	REAL250004990342	0	36	-1.0	-46.87	307.97	-2.63	-49.50
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)C=N1	REAL250004990342	1	37	0.0	-40.57	310.47	-1.36	-41.93
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)C=N1	REAL250004990343	0	37	0.0	-41.98	305.73	0.31	-41.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=N1	REAL250004990344	0	36	0.0	-57.54	304.47	-0.28	-57.82
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990345	0	29	0.0	-63.55	279.50	-2.28	-65.83
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)CC1	REAL250004990346	0	27	0.0	-45.58	273.97	-2.45	-48.03
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990347	0	29	0.0	-57.07	277.84	-2.41	-59.48
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990348	0	27	0.0	-54.12	270.71	-2.29	-56.41
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1CCC[NH2+]1	REAL250004990349	0	27	0.0	-38.71	266.47	-1.51	-40.22
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990350	0	26	0.0	-61.74	265.82	-2.93	-64.67
CC(N)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990351	0	22	-1.0	-40.10	240.57	-4.07	-44.17
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990351	1	23	0.0	-43.18	243.88	-3.75	-46.93
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990352	0	28	-1.0	-42.96	273.50	-2.40	-45.36
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990352	1	29	0.0	-42.07	277.13	-2.34	-44.41
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990353	0	29	0.0	-66.62	287.32	-2.14	-68.76
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990354	0	25	-1.0	-40.32	261.23	-3.25	-43.57
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990354	1	26	0.0	-41.51	262.33	-2.94	-44.45
NOCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990355	0	20	-1.0	-44.55	233.10	-3.32	-47.87
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990356	0	23	0.0	-40.19	244.51	-2.40	-42.59
NC1(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)CC1	REAL250004990357	0	23	-1.0	-41.64	250.22	-3.15	-44.79
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990358	0	26	0.0	-51.61	266.06	-1.85	-53.46
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990359	0	26	0.0	-41.07	261.47	-2.87	-43.94
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1CC[NH2+]C1	REAL250004990360	0	27	0.0	-53.82	267.54	-1.73	-55.55
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990361	0	29	0.0	-36.72	283.36	-1.03	-37.75
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990362	0	27	0.0	-36.64	276.20	-0.83	-37.47
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990363	0	22	-1.0	-42.75	240.27	-4.02	-46.77
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990363	1	23	0.0	-43.66	243.91	-3.75	-47.41
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990364	0	26	0.0	-39.12	261.39	-1.88	-41.00
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990365	0	28	-1.0	-42.91	273.51	-2.40	-45.31
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990365	1	29	0.0	-42.22	276.59	-2.07	-44.29
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)[C@@H]1CCC[NH2+]1	REAL250004990366	0	27	0.0	-39.51	267.69	-1.56	-41.07
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990367	0	22	-1.0	-40.16	240.57	-4.07	-44.23
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990367	1	23	0.0	-43.09	243.53	-3.69	-46.78
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990368	0	28	-1.0	-43.28	275.36	-2.33	-45.61
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990368	1	29	0.0	-41.70	278.45	-2.01	-43.71
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990369	0	26	0.0	-38.69	266.19	-1.54	-40.23
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)C1	REAL250004990370	0	27	0.0	-62.05	270.68	-2.51	-64.56
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990371	0	28	-1.0	-43.38	280.74	-2.51	-45.89
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990371	1	29	0.0	-42.58	283.83	-2.18	-44.76
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990372	0	26	0.0	-39.22	261.39	-1.89	-41.11
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990373	0	26	0.0	-57.55	261.71	-3.04	-60.59
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990374	0	26	0.0	-40.22	261.50	-2.86	-43.08
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990375	0	26	0.0	-41.06	261.50	-2.86	-43.92
NC1(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)CCC1	REAL250004990376	0	26	-1.0	-41.81	266.12	-2.68	-44.49
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)CCC1	REAL250004990376	1	27	0.0	-45.40	268.03	-2.37	-47.77
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990377	0	27	0.0	-58.34	278.12	-3.25	-61.59
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990378	0	29	0.0	-59.66	283.79	-2.20	-61.86
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990379	0	29	0.0	-39.18	276.68	-2.25	-41.43
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990380	0	25	-1.0	-43.32	259.25	-3.27	-46.59
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990380	1	26	0.0	-42.06	262.33	-2.94	-45.00
COCC(N)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990381	0	26	-1.0	-41.48	273.65	-4.95	-46.43
CC1(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)C[NH2+]C1	REAL250004990382	0	27	0.0	-51.01	269.06	-1.99	-53.00
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990383	0	27	0.0	-57.95	276.64	-3.52	-61.47
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990384	0	25	0.0	-40.53	271.94	-1.05	-41.58
C#CCNCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990384	1	24	-1.0	-43.78	268.96	-2.43	-46.21
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990385	0	29	0.0	-37.18	283.07	-1.05	-38.23
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990386	0	29	0.0	-52.18	283.45	-1.16	-53.34
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990387	0	29	0.0	-38.41	280.24	-1.16	-39.57
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)C1	REAL250004990388	0	27	0.0	-60.95	270.06	-2.55	-63.50
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990389	0	29	0.0	-58.42	278.00	-2.42	-60.84
NC(C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl)C1CC1	REAL250004990390	0	26	-1.0	-41.07	272.10	-2.54	-43.61
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl)C1CC1	REAL250004990390	1	27	0.0	-42.57	273.02	-2.06	-44.63
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990391	0	29	0.0	-63.22	282.99	-2.42	-65.64
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990392	0	26	0.0	-39.23	261.39	-1.89	-41.12
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CSN=C2Cl)CC1	REAL250004990393	0	27	0.0	-43.45	271.99	-0.96	-44.41
O=C([N-]S(=O)(=O)C1=CSN=C1Cl)C1=CC[NH2+]C1	REAL250004990394	0	25	0.0	-60.17	261.56	-1.80	-61.97
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990395	0	26	-1.0	-40.01	274.48	-2.73	-42.74
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990395	1	27	0.0	-39.22	276.65	-2.42	-41.64
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990396	0	26	-1.0	-42.29	268.45	-6.20	-48.49
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990397	0	26	-1.0	-42.29	268.45	-6.20	-48.49
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990398	0	29	0.0	-49.28	287.74	-1.00	-50.28
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990399	0	23	-1.0	-45.89	253.31	-2.61	-48.50
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990400	0	23	-1.0	-44.45	254.02	-2.62	-47.07
NOCCCC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990401	0	26	-1.0	-44.37	275.55	-2.89	-47.26
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990402	0	26	-1.0	-39.94	274.18	-5.02	-44.96
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990403	0	26	-1.0	-46.14	269.47	-1.88	-48.02
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990404	0	29	0.0	-39.05	279.96	-2.06	-41.11
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990405	0	29	0.0	-39.94	279.95	-2.06	-42.00
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990406	0	22	-1.0	-37.73	247.09	-3.93	-41.66
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990407	0	28	-1.0	-40.34	282.71	-2.47	-42.81
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990407	1	29	0.0	-42.58	283.84	-2.18	-44.76
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CSN=C1Cl	REAL250004990408	0	24	0.0	-58.72	254.71	-2.97	-61.69
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)S1	REAL250004990409	0	34	-1.0	-47.55	306.43	-2.25	-49.80
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)S1	REAL250004990409	1	35	0.0	-44.83	309.53	-1.92	-46.75
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)S1	REAL250004990410	0	34	-1.0	-44.45	308.45	-2.21	-46.66
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)S1	REAL250004990410	1	35	0.0	-45.08	309.53	-1.92	-47.00
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990411	0	35	0.0	-43.18	309.97	-1.53	-44.71
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)S1	REAL250004990412	0	33	0.0	-41.48	295.51	-0.96	-42.44
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990413	0	35	0.0	-42.97	309.97	-1.53	-44.50
CC1=NC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)S1	REAL250004990414	0	31	0.0	-46.97	285.48	-1.48	-48.45
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990415	0	32	-1.0	-44.19	304.06	-2.15	-46.34
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990415	1	33	0.0	-46.51	305.19	-1.85	-48.36
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)S1	REAL250004990416	0	33	0.0	-53.47	294.94	-1.24	-54.71
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])S1	REAL250004990417	0	32	0.0	-67.79	288.04	-2.52	-70.31
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)S1	REAL250004990418	0	30	0.0	-49.51	282.51	-2.68	-52.19
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])S1	REAL250004990419	0	32	0.0	-61.51	283.32	-2.78	-64.29
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)S1	REAL250004990420	0	31	0.0	-77.57	290.18	-2.15	-79.72
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)S1	REAL250004990421	0	33	0.0	-46.05	297.15	-1.67	-47.72
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)C1	REAL250004990422	0	33	0.0	-59.48	300.24	-0.98	-60.46
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990423	0	33	0.0	-69.23	300.55	-3.14	-72.37
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)S1	REAL250004990424	0	33	0.0	-61.36	301.05	-1.87	-63.23
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)S1	REAL250004990425	0	33	0.0	-70.47	300.40	-1.97	-72.44
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])S1	REAL250004990426	0	33	0.0	-39.37	291.03	-1.93	-41.30
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])S1	REAL250004990427	0	30	0.0	-57.71	279.27	-2.52	-60.23
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)S1	REAL250004990428	0	31	0.0	-43.72	284.54	-0.99	-44.71
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])S1	REAL250004990429	0	31	0.0	-44.55	282.14	-2.70	-47.25
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)S1	REAL250004990430	0	31	0.0	-41.41	277.89	-1.19	-42.60
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)S1	REAL250004990431	0	30	0.0	-42.08	275.04	-1.75	-43.83
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)S1	REAL250004990432	0	33	0.0	-64.85	293.95	-1.17	-66.02
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)S1	REAL250004990433	0	29	-1.0	-52.67	286.15	-1.04	-53.71
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)S1	REAL250004990434	0	29	-1.0	-53.38	286.03	-1.02	-54.40
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])S1	REAL250004990435	0	29	0.0	-65.78	274.37	-3.17	-68.95
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)S1	REAL250004990436	0	33	0.0	-59.22	293.83	-1.18	-60.40
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)S1	REAL250004990437	0	31	-1.0	-44.06	285.87	-2.54	-46.60
CC1=NC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)S1	REAL250004990437	1	32	0.0	-45.63	286.09	-2.57	-48.20
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)S1	REAL250004990438	0	34	-1.0	-44.46	308.45	-2.18	-46.64
CC1=NC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)S1	REAL250004990438	1	35	0.0	-44.87	309.53	-1.92	-46.79
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])S1	REAL250004990439	0	32	0.0	-70.77	295.86	-2.38	-73.15
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)S1	REAL250004990440	0	29	-1.0	-47.38	285.53	-7.37	-54.75
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990441	0	28	-1.0	-44.28	269.75	-3.48	-47.76
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990441	1	29	0.0	-45.24	270.88	-3.18	-48.42
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)S1	REAL250004990442	0	29	-1.0	-49.30	280.83	-0.70	-50.00
CC1=NC=C(S(=O)(=O)[N-]C(=O)CON)S1	REAL250004990443	0	23	-1.0	-48.27	241.65	-3.55	-51.82
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)S1	REAL250004990444	0	34	-1.0	-44.53	300.37	-2.06	-46.59
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)S1	REAL250004990445	0	32	-1.0	-49.60	290.75	-2.29	-51.89
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)S1	REAL250004990445	1	33	0.0	-48.97	293.98	-2.05	-51.02
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])S1	REAL250004990446	0	35	0.0	-72.60	317.36	-1.60	-74.20
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)S1	REAL250004990447	0	26	-1.0	-47.42	258.37	-3.39	-50.81
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990448	0	29	0.0	-55.43	274.61	-2.09	-57.52
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)S1	REAL250004990449	0	31	0.0	-39.54	284.35	-1.05	-40.59
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)S1	REAL250004990450	0	32	-1.0	-49.26	293.24	-1.97	-51.23
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)S1	REAL250004990450	1	33	0.0	-47.46	295.44	-1.62	-49.08
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])S1	REAL250004990451	0	29	0.0	-43.86	270.02	-3.10	-46.96
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990452	0	34	-1.0	-48.75	305.47	-2.18	-50.93
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990452	1	35	0.0	-46.32	307.82	-1.80	-48.12
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)S1	REAL250004990453	0	30	0.0	-54.75	275.06	-1.93	-56.68
CC1=NC=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])S1	REAL250004990454	0	30	0.0	-65.76	290.28	-6.10	-71.86
CC1=NC=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)S1	REAL250004990454	1	29	-1.0	-45.03	286.98	-6.50	-51.53
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)S1	REAL250004990455	0	33	0.0	-42.10	306.41	-0.22	-42.32
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)S1	REAL250004990456	0	33	0.0	-52.18	306.28	-0.52	-52.70
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)S1	REAL250004990457	0	32	0.0	-40.10	291.91	-1.27	-41.37
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)S1	REAL250004990458	0	35	0.0	-52.26	313.46	-0.70	-52.96
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)S1	REAL250004990459	0	30	0.0	-40.04	284.72	-1.07	-41.11
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)S1	REAL250004990460	0	33	0.0	-40.66	293.94	-0.90	-41.56
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990461	0	29	0.0	-42.60	269.94	-2.12	-44.72
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)S1	REAL250004990462	0	31	-1.0	-44.82	284.99	-2.86	-47.68
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)S1	REAL250004990462	1	32	0.0	-45.59	286.09	-2.57	-48.16
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)S1	REAL250004990463	0	30	0.0	-43.06	276.21	-1.80	-44.86
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)S1	REAL250004990464	0	33	0.0	-40.81	293.96	-0.91	-41.72
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)S1	REAL250004990465	0	31	-1.0	-47.17	283.90	-2.57	-49.74
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)S1	REAL250004990465	1	32	0.0	-45.47	286.99	-2.24	-47.71
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990466	0	34	-1.0	-44.19	303.93	-1.89	-46.08
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990466	1	35	0.0	-45.72	305.00	-1.61	-47.33
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)S1	REAL250004990467	0	31	0.0	-69.20	287.70	-1.13	-70.33
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)S1	REAL250004990468	0	33	0.0	-40.39	295.48	-0.85	-41.24
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)S1	REAL250004990469	0	31	0.0	-62.51	286.02	-2.35	-64.86
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)S1	REAL250004990469	1	30	-1.0	-49.56	282.84	-3.71	-53.27
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990470	0	29	0.0	-42.05	274.74	-1.78	-43.83
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)S1	REAL250004990471	0	30	0.0	-65.50	279.23	-2.75	-68.25
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990472	0	31	-1.0	-47.36	289.30	-2.74	-50.10
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990472	1	32	0.0	-45.67	292.38	-2.41	-48.08
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CSCN2)S1	REAL250004990473	0	27	-1.0	-42.56	273.53	-3.33	-45.89
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)S1	REAL250004990473	1	28	0.0	-41.48	276.82	-1.94	-43.42
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990474	0	32	-1.0	-48.41	301.47	-4.45	-52.86
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990474	1	33	0.0	-47.65	304.55	-4.12	-51.77
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990475	0	29	0.0	-42.59	269.93	-2.13	-44.72
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990476	0	34	-1.0	-44.28	312.75	-1.93	-46.21
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990476	1	35	0.0	-45.68	313.88	-1.63	-47.31
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])S1	REAL250004990477	0	29	0.0	-61.57	270.26	-3.28	-64.85
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)S1	REAL250004990478	0	33	0.0	-59.25	294.49	-1.48	-60.73
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])S1	REAL250004990479	0	29	0.0	-44.12	270.02	-3.10	-47.22
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])S1	REAL250004990480	0	29	0.0	-43.83	270.02	-3.10	-46.93
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)S1	REAL250004990481	0	35	0.0	-41.37	302.21	-1.68	-43.05
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)S1	REAL250004990482	0	28	-1.0	-50.26	281.01	-1.96	-52.22
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)S1	REAL250004990483	0	29	-1.0	-46.06	274.65	-2.92	-48.98
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)S1	REAL250004990483	1	30	0.0	-49.78	276.08	-2.64	-52.42
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2COCCN2)S1	REAL250004990484	0	30	-1.0	-45.60	282.11	-4.69	-50.29
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)S1	REAL250004990484	1	31	0.0	-40.59	285.09	-3.30	-43.89
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)S1	REAL250004990485	0	33	0.0	-44.12	294.38	-1.18	-45.30
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)S1	REAL250004990486	0	30	-1.0	-45.61	282.12	-4.68	-50.29
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)S1	REAL250004990486	1	31	0.0	-40.60	285.10	-3.30	-43.90
CC1=NC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])S1	REAL250004990487	0	30	0.0	-61.79	286.67	-3.48	-65.27
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])S1	REAL250004990488	0	35	0.0	-62.51	308.47	-2.20	-64.71
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])S1	REAL250004990489	0	32	0.0	-64.41	292.34	-2.43	-66.84
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])S1	REAL250004990490	0	32	0.0	-41.34	285.29	-2.47	-43.81
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)S1	REAL250004990491	0	30	0.0	-56.91	281.87	-1.91	-58.82
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990492	0	28	-1.0	-47.50	267.79	-3.51	-51.01
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990492	1	29	0.0	-45.15	270.88	-3.18	-48.33
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)S1	REAL250004990493	0	33	0.0	-41.73	295.77	-1.35	-43.08
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990494	0	29	-1.0	-43.51	282.72	-5.25	-48.76
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)S1	REAL250004990495	0	28	-1.0	-46.30	280.08	-3.26	-49.56
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])S1	REAL250004990496	0	35	0.0	-68.63	299.31	-1.95	-70.58
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)S1	REAL250004990497	0	30	0.0	-49.82	278.20	-2.26	-52.08
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990498	0	30	0.0	-61.14	285.29	-3.75	-64.89
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990499	0	28	0.0	-43.85	280.49	-1.29	-45.14
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990499	1	27	-1.0	-47.28	277.51	-2.66	-49.94
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)S1	REAL250004990500	0	35	0.0	-41.49	314.02	-0.34	-41.83
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)CCC1	REAL250004990501	0	33	0.0	-46.09	292.55	-0.95	-47.04
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990502	0	32	0.0	-40.71	291.62	-1.29	-42.00
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990503	0	35	0.0	-40.43	313.12	-0.53	-40.96
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)S1	REAL250004990504	0	33	0.0	-38.61	301.60	-0.57	-39.18
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)S1	REAL250004990505	0	33	0.0	-64.00	295.38	-1.13	-65.13
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)S1	REAL250004990506	0	31	0.0	-62.05	286.01	-2.35	-64.40
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)S1	REAL250004990506	1	30	-1.0	-49.55	282.85	-3.71	-53.26
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)S1	REAL250004990507	0	28	-1.0	-55.15	282.06	-2.06	-57.21
CC1=NC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)S1	REAL250004990508	0	33	0.0	-45.43	294.83	-1.99	-47.42
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)S1	REAL250004990509	0	32	-1.0	-44.26	301.87	-1.98	-46.24
CC1=NC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)S1	REAL250004990509	1	33	0.0	-45.52	302.32	-1.63	-47.15
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)S1	REAL250004990510	0	27	-1.0	-53.33	276.77	-3.91	-57.24
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)S1	REAL250004990511	0	31	0.0	-62.54	286.03	-2.35	-64.89
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)S1	REAL250004990511	1	30	-1.0	-49.70	282.84	-3.71	-53.41
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)S1	REAL250004990512	0	32	-1.0	-44.92	297.09	-2.25	-47.17
CC1=NC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)S1	REAL250004990512	1	33	0.0	-46.49	298.75	-1.84	-48.33
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990513	0	32	0.0	-56.43	292.00	-1.40	-57.83
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990514	0	32	0.0	-42.05	288.74	-1.41	-43.46
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)S1	REAL250004990515	0	30	0.0	-64.30	278.61	-2.78	-67.08
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])S1	REAL250004990516	0	32	0.0	-62.60	286.55	-2.65	-65.25
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)S1	REAL250004990517	0	28	-1.0	-56.65	281.92	-2.92	-59.57
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990518	0	35	0.0	-65.68	317.61	-0.50	-66.18
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)S1	REAL250004990519	0	27	-1.0	-41.92	272.40	-3.30	-45.22
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)S1	REAL250004990519	1	28	0.0	-39.82	274.92	-1.92	-41.74
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)S1	REAL250004990520	0	33	0.0	-43.36	295.80	-1.20	-44.56
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)S1	REAL250004990521	0	29	-1.0	-48.52	283.05	-7.35	-55.87
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])S1	REAL250004990522	0	31	0.0	-39.65	282.08	-4.55	-44.20
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990523	0	33	0.0	-41.55	302.91	-3.97	-45.52
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)S1	REAL250004990524	0	29	-1.0	-44.90	276.85	-2.54	-47.44
CC1=NC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)S1	REAL250004990524	1	30	0.0	-45.48	281.57	-2.30	-47.78
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])S1	REAL250004990525	0	32	0.0	-67.59	291.54	-2.65	-70.24
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990526	0	29	0.0	-42.58	269.94	-2.13	-44.71
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C(C)S2)CC1	REAL250004990527	0	30	0.0	-47.40	280.67	-1.19	-48.59
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990528	0	34	-1.0	-44.31	312.74	-1.93	-46.24
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990528	1	35	0.0	-45.43	313.87	-1.63	-47.06
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)S1	REAL250004990529	0	28	-1.0	-48.60	281.39	-1.94	-50.54
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)S1	REAL250004990530	0	32	-1.0	-48.45	296.85	-2.45	-50.90
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)S1	REAL250004990531	0	33	0.0	-68.63	296.31	-2.15	-70.78
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)S1	REAL250004990532	0	28	0.0	-64.56	270.09	-2.06	-66.62
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)S1	REAL250004990533	0	31	0.0	-63.31	285.26	-1.12	-64.43
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990534	0	29	-1.0	-47.29	281.04	-2.98	-50.27
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990534	1	30	0.0	-45.12	284.12	-2.64	-47.76
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)S1	REAL250004990535	0	29	-1.0	-50.31	275.04	-6.49	-56.80
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)S1	REAL250004990536	0	29	-1.0	-50.31	275.04	-6.49	-56.80
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)S1	REAL250004990537	0	33	0.0	-57.68	293.98	-1.22	-58.90
CC1=NC=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])S1	REAL250004990538	0	30	0.0	-73.58	297.40	-2.59	-76.17
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)S1	REAL250004990539	0	33	0.0	-41.71	295.77	-1.35	-43.06
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)S1	REAL250004990540	0	33	0.0	-42.26	299.95	-1.56	-43.82
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)S1	REAL250004990541	0	34	-1.0	-49.26	298.20	-2.35	-51.61
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)S1	REAL250004990541	1	35	0.0	-46.52	300.55	-1.99	-48.51
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])S1	REAL250004990542	0	33	0.0	-66.62	307.62	-3.77	-70.39
CC1=NC=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])S1	REAL250004990543	0	33	0.0	-65.67	303.30	-1.96	-67.63
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)S1	REAL250004990544	0	33	0.0	-68.81	300.00	-2.04	-70.85
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)S1	REAL250004990545	0	33	0.0	-53.64	294.64	-2.18	-55.82
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990546	0	35	0.0	-63.26	310.79	-1.62	-64.88
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)S1	REAL250004990547	0	33	0.0	-63.19	301.27	-1.72	-64.91
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990548	0	32	0.0	-53.28	296.29	-1.24	-54.52
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990549	0	32	-1.0	-49.88	298.27	-4.33	-54.21
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)S1	REAL250004990550	0	30	-1.0	-45.99	283.40	-2.44	-48.43
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)S1	REAL250004990550	1	31	0.0	-48.38	286.71	-2.16	-50.54
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])S1	REAL250004990551	0	29	0.0	-65.72	280.84	-3.13	-68.85
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990552	0	33	0.0	-52.88	309.09	-0.68	-53.56
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)S1	REAL250004990553	0	26	-1.0	-49.81	261.86	-2.85	-52.66
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])S1	REAL250004990554	0	33	0.0	-56.88	294.06	-1.97	-58.85
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)S1	REAL250004990555	0	31	0.0	-67.72	291.51	-2.05	-69.77
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)S1	REAL250004990556	0	26	-1.0	-49.86	261.85	-2.85	-52.71
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCCON)S1	REAL250004990557	0	29	-1.0	-48.27	284.10	-3.13	-51.40
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990558	0	29	-1.0	-45.30	282.20	-5.19	-50.49
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)S1	REAL250004990559	0	35	0.0	-42.63	305.12	-1.79	-44.42
CC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)S1	REAL250004990560	0	35	0.0	-42.94	305.12	-1.78	-44.72
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)S1	REAL250004990561	0	29	-1.0	-50.29	278.02	-2.11	-52.40
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990562	0	32	0.0	-42.94	288.47	-2.30	-45.24
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990563	0	32	0.0	-42.74	288.47	-2.30	-45.04
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])S1	REAL250004990564	0	33	0.0	-51.67	295.96	-2.22	-53.89
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)S1	REAL250004990565	0	25	-1.0	-43.03	255.06	-4.17	-47.20
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990566	0	32	-1.0	-43.66	304.57	-4.28	-47.94
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990567	0	31	-1.0	-44.27	291.24	-2.71	-46.98
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(C)S1	REAL250004990567	1	32	0.0	-45.41	292.38	-2.41	-47.82
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])S1	REAL250004990568	0	32	0.0	-59.48	296.71	-2.62	-62.10
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)S1	REAL250004990569	0	33	0.0	-46.66	295.86	-1.69	-48.35
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])S1	REAL250004990570	0	27	0.0	-63.17	263.23	-3.21	-66.38
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)S1	REAL250004990571	0	33	0.0	-65.72	298.44	-2.23	-67.95
CC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)S1	REAL250004990572	0	31	0.0	-75.04	290.24	-2.02	-77.06
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)S1	REAL250004990573	0	31	0.0	-58.42	285.46	-1.33	-59.75
CC1=NC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)S1	REAL250004990574	0	33	0.0	-56.64	296.40	-1.27	-57.91
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004990575	0	45	0.0	-54.42	355.51	1.82	-52.60
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004990576	0	38	-1.0	-45.13	319.18	0.31	-44.82
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004990576	1	39	0.0	-43.84	320.24	0.58	-43.26
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004990577	0	38	-1.0	-48.41	317.14	0.25	-48.16
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004990577	1	39	0.0	-43.84	320.24	0.58	-43.26
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC	REAL250004990578	0	39	0.0	-41.53	320.67	0.92	-40.61
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004990579	0	37	0.0	-39.54	305.94	1.57	-37.97
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC	REAL250004990580	0	39	0.0	-41.57	320.68	0.92	-40.65
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004990581	0	41	0.0	-73.32	326.66	1.62	-71.70
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004990582	0	40	0.0	-37.70	322.62	2.30	-35.40
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004990583	0	38	0.0	-72.31	317.00	1.02	-71.29
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004990584	0	40	0.0	-48.83	319.59	2.15	-46.68
C=CCCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004990585	0	38	0.0	-48.59	310.78	1.81	-46.78
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004990586	0	33	-1.0	-52.55	298.13	0.30	-52.25
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004990587	0	35	0.0	-49.15	296.25	1.02	-48.13
C=CCCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004990588	0	38	0.0	-47.37	311.25	1.61	-45.76
C=CCCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004990589	0	41	0.0	-65.94	328.19	2.55	-63.39
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CCC=C	REAL250004990590	0	36	-1.0	-48.22	312.81	0.32	-47.90
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC=C	REAL250004990590	1	37	0.0	-45.37	315.90	0.65	-44.72
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCCC	REAL250004990591	0	42	0.0	-41.61	342.18	1.70	-39.91
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004990592	0	34	0.0	-82.09	314.20	0.70	-81.39
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCCC	REAL250004990593	0	42	0.0	-41.61	342.17	1.70	-39.91
C=CCCCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004990594	0	41	0.0	-63.05	339.99	2.14	-60.91
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004990595	0	40	0.0	-59.60	329.00	2.31	-57.29
C=CCCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004990596	0	38	0.0	-39.86	322.23	2.05	-37.81
C=CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004990597	0	37	0.0	-56.12	301.89	1.09	-55.03
C=CCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004990598	0	38	0.0	-73.20	310.88	2.16	-71.04
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004990599	0	42	0.0	-66.16	329.13	0.77	-65.39
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004990600	0	43	0.0	-43.15	327.71	1.26	-41.89
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004990601	0	40	0.0	-59.72	322.87	1.45	-58.27
C=CCCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004990602	0	39	-1.0	-47.78	337.24	2.94	-44.84
C=CCCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004990603	0	41	0.0	-52.28	337.09	0.59	-51.69
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004990604	0	39	-1.0	-53.49	342.32	1.06	-52.43
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004990604	1	40	0.0	-56.00	345.41	1.39	-54.61
C=CCCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004990605	0	35	0.0	-79.47	300.89	0.37	-79.10
C=CCCCS(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004990606	0	37	-1.0	-45.27	318.91	-1.82	-47.09
C=CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004990607	0	37	0.0	-45.30	307.74	0.80	-44.50
C=CCCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004990608	0	42	0.0	-42.97	328.54	1.44	-41.53
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004990609	0	45	0.0	-63.26	339.82	1.53	-61.73
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004990610	0	36	-1.0	-49.93	320.85	0.27	-49.66
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004990610	1	37	0.0	-50.90	323.94	0.60	-50.30
C=CCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004990611	0	40	0.0	-67.60	321.57	0.93	-66.67
C=CCCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004990612	0	41	0.0	-50.67	331.59	2.57	-48.10
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004990613	0	40	0.0	-46.25	320.26	2.62	-43.63
C=CCCCS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250004990614	0	37	0.0	-59.61	310.95	1.52	-58.09
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004990615	0	34	0.0	-77.37	305.83	-0.28	-77.65
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004990615	1	33	-1.0	-52.57	302.37	-0.69	-53.26
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004990616	0	33	-1.0	-48.20	293.00	-0.21	-48.41
C=CCCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004990617	0	40	0.0	-75.43	351.27	1.49	-73.94
C=CCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004990618	0	37	0.0	-56.76	309.86	-0.76	-57.52
C=CCCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004990619	0	37	0.0	-58.64	311.85	0.52	-58.12
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004990620	0	38	0.0	-83.54	321.99	1.08	-82.46
C=CCCCS(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004990621	0	40	-1.0	-50.38	329.10	1.35	-49.03
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004990621	1	41	0.0	-53.06	332.35	1.62	-51.44
C=CCCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004990622	0	39	0.0	-81.73	333.44	2.74	-78.99
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004990623	0	45	0.0	-46.57	345.52	1.70	-44.87
C=CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004990624	0	40	0.0	-56.33	325.88	1.99	-54.34
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004990625	0	37	0.0	-70.62	311.12	0.52	-70.10
C=CCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004990626	0	37	0.0	-52.17	310.17	1.21	-50.96
C=CCCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004990627	0	38	0.0	-51.26	313.51	-1.47	-52.73
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004990628	0	39	-1.0	-46.56	335.04	-0.98	-47.54
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004990629	0	37	0.0	-39.63	301.70	0.55	-39.08
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004990630	0	40	0.0	-67.79	325.27	0.97	-66.82
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004990631	0	40	0.0	-45.96	314.39	0.95	-45.01
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004990632	0	40	0.0	-56.92	318.74	0.75	-56.17
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004990633	0	43	0.0	-44.87	331.96	1.30	-43.57
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004990634	0	40	0.0	-68.90	326.13	1.04	-67.86
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004990635	0	40	0.0	-63.38	325.65	2.03	-61.35
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004990636	0	36	-1.0	-50.85	315.06	1.93	-48.92
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004990637	0	39	0.0	-59.05	316.15	2.08	-56.97
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004990638	0	41	0.0	-37.31	337.75	2.90	-34.41
C=CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004990639	0	41	0.0	-42.33	329.13	2.16	-40.17
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004990640	0	41	0.0	-48.13	337.85	0.39	-47.74
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004990641	0	38	0.0	-64.30	312.51	-0.09	-64.39
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004990642	0	35	0.0	-43.96	291.73	1.14	-42.82
C=CCCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004990643	0	41	0.0	-71.63	339.49	2.68	-68.95
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004990644	0	39	0.0	-56.28	319.96	-0.17	-56.45
C=CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004990645	0	41	0.0	-57.69	323.22	0.06	-57.63
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004990646	0	35	0.0	-47.47	292.88	-0.35	-47.82
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CC(=C)Cl	REAL250004990647	0	33	-1.0	-46.56	308.36	0.07	-46.49
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004990648	0	37	0.0	-80.37	323.41	0.37	-80.00
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(CN)O1	REAL250004990648	1	36	-1.0	-53.93	319.94	-0.04	-53.97
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004990649	0	37	0.0	-46.12	317.67	-0.20	-46.32
C=CCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004990650	0	40	0.0	-52.92	338.67	2.81	-50.11
C=CCCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004990651	0	41	0.0	-58.75	336.67	2.58	-56.17
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004990652	0	32	-1.0	-50.66	292.96	-4.24	-54.90
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004990652	1	33	0.0	-55.79	296.43	-3.84	-59.63
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004990653	0	34	0.0	-58.27	301.45	0.03	-58.24
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004990654	0	41	0.0	-57.38	326.40	2.26	-55.12
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C=CC	REAL250004990655	0	41	0.0	-53.93	340.40	2.55	-51.38
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004990656	0	43	0.0	-68.06	332.34	1.48	-66.58
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004990657	0	35	0.0	-44.30	290.31	1.05	-43.25
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004990658	0	40	0.0	-53.29	326.15	1.87	-51.42
C=CCCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004990659	0	38	0.0	-35.24	301.77	2.55	-32.69
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004990660	0	38	0.0	-58.83	305.17	1.38	-57.45
C=CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004990661	0	38	0.0	-47.90	311.54	2.12	-45.78
C=CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004990662	0	37	0.0	-65.57	304.67	1.33	-64.24
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004990663	0	33	-1.0	-54.32	296.86	1.46	-52.86
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004990664	0	33	-1.0	-54.94	296.74	1.47	-53.47
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004990665	0	37	0.0	-86.68	322.58	1.63	-85.05
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004990666	0	37	0.0	-61.08	304.53	1.29	-59.79
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004990667	0	39	-1.0	-45.68	340.24	2.02	-43.66
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004990668	0	38	-1.0	-47.77	315.98	0.52	-47.25
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004990668	1	39	0.0	-43.83	320.24	0.58	-43.25
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004990669	0	33	-1.0	-49.59	293.75	-4.86	-54.45
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004990670	0	33	-1.0	-50.04	292.14	1.75	-48.29
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004990671	0	42	0.0	-43.65	333.77	2.43	-41.22
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004990672	0	36	-1.0	-47.54	316.47	1.23	-46.31
C=CCCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004990673	0	42	0.0	-75.47	349.57	1.68	-73.79
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004990674	0	38	-1.0	-48.62	309.12	0.42	-48.20
C=CCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004990675	0	36	-1.0	-50.75	301.46	0.20	-50.55
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004990675	1	37	0.0	-52.12	305.48	0.39	-51.73
C=CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004990676	0	40	0.0	-40.33	337.34	2.41	-37.92
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004990677	0	37	0.0	-76.52	322.59	1.62	-74.90
C=CCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004990678	0	39	0.0	-73.14	328.07	0.90	-72.24
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004990679	0	36	-1.0	-54.82	314.63	2.22	-52.60
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004990680	0	36	-1.0	-55.96	314.51	2.24	-53.72
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004990681	0	36	-1.0	-50.19	319.24	2.05	-48.14
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004990682	0	36	-1.0	-50.29	319.25	2.04	-48.25
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004990683	0	40	0.0	-63.23	322.32	2.02	-61.21
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004990684	0	35	0.0	-42.16	295.81	1.38	-40.78
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004990685	0	37	-1.0	-55.46	321.74	2.78	-52.68
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004990686	0	36	-1.0	-47.09	305.25	0.59	-46.50
C=CCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004990686	1	37	0.0	-49.74	306.15	0.88	-48.86
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(N)CCC	REAL250004990687	0	38	-1.0	-46.59	317.58	0.44	-46.15
C=CCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])CCC	REAL250004990687	1	39	0.0	-48.35	318.27	0.65	-47.70
C=CCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004990688	0	41	0.0	-65.47	331.49	2.65	-62.82
C=CCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004990689	0	34	0.0	-65.57	300.99	-3.61	-69.18
C=CCCCS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004990689	1	33	-1.0	-45.64	297.69	-4.01	-49.65
C=CCCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004990690	0	39	0.0	-62.86	318.07	-0.82	-63.68
C=CCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004990691	0	37	0.0	-41.26	317.12	2.26	-39.00
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004990692	0	40	0.0	-59.52	318.76	0.79	-58.73
C=CCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004990693	0	37	0.0	-51.78	316.98	1.97	-49.81
C=CCCCS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004990694	0	36	-1.0	-45.76	317.04	2.47	-43.29
C=CCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004990695	0	39	0.0	-51.92	324.17	1.79	-50.13
C=CCCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004990696	0	41	0.0	-51.83	323.55	0.10	-51.73
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004990697	0	37	0.0	-39.89	304.64	1.60	-38.29
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004990698	0	36	-1.0	-49.12	323.24	0.22	-48.90
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004990698	1	37	0.0	-47.58	326.32	0.55	-47.03
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004990699	0	36	-1.0	-47.51	316.50	1.22	-46.29
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004990700	0	37	0.0	-39.89	304.64	1.59	-38.30
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004990701	0	36	-1.0	-49.14	323.24	0.22	-48.92
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004990701	1	37	0.0	-47.58	326.32	0.55	-47.03
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC	REAL250004990702	0	38	-1.0	-44.89	314.64	0.61	-44.28
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250004990702	1	39	0.0	-44.45	315.71	0.90	-43.55
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004990703	0	35	0.0	-70.44	298.56	1.37	-69.07
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004990704	0	37	0.0	-39.02	306.19	1.63	-37.39
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004990705	0	43	0.0	-68.16	344.59	2.73	-65.43
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004990706	0	35	0.0	-64.14	296.73	0.02	-64.12
C=CCCCS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004990706	1	34	-1.0	-51.18	293.55	-1.34	-52.52
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004990707	0	39	-1.0	-45.72	340.24	2.02	-43.70
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004990708	0	43	0.0	-70.78	344.75	2.76	-68.02
C=CCCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004990709	0	41	0.0	-70.07	338.88	1.67	-68.40
C=CCCCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004990710	0	31	-1.0	-43.17	284.24	-0.84	-44.01
C=CCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004990710	1	32	0.0	-40.65	287.53	0.57	-40.08
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250004990711	0	36	-1.0	-45.83	314.13	-1.93	-47.76
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004990711	1	37	0.0	-46.69	315.26	-1.62	-48.31
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CCCC	REAL250004990712	0	38	-1.0	-44.89	323.45	0.57	-44.32
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC	REAL250004990712	1	39	0.0	-44.53	324.59	0.86	-43.67
C=CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004990713	0	36	-1.0	-49.91	316.48	1.23	-48.68
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004990714	0	40	0.0	-49.95	322.26	2.00	-47.95
C=CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004990715	0	40	0.0	-59.54	338.61	2.04	-57.50
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004990716	0	40	0.0	-53.92	318.38	1.68	-52.24
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004990717	0	40	0.0	-43.61	318.36	1.93	-41.68
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004990718	0	37	0.0	-55.52	305.20	1.05	-54.47
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004990719	0	40	0.0	-50.29	319.79	2.32	-47.97
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004990720	0	33	-1.0	-48.60	302.30	1.57	-47.03
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004990721	0	40	0.0	-77.01	325.27	0.98	-76.03
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004990722	0	40	0.0	-59.39	318.75	0.79	-58.60
C=CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004990723	0	39	0.0	-41.32	315.83	0.67	-40.65
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004990724	0	32	-1.0	-51.64	291.72	0.55	-51.09
C=CCCCS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004990725	0	34	-1.0	-47.01	293.52	-2.14	-49.15
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004990726	0	37	0.0	-47.11	304.67	1.50	-45.61
C=CCCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004990727	0	38	0.0	-39.96	313.70	-0.10	-40.06
C=CCCCS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004990727	1	37	-1.0	-50.20	313.13	-1.20	-51.40
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004990728	0	34	-1.0	-47.01	293.52	-2.15	-49.16
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004990729	0	29	-1.0	-51.80	283.16	-0.39	-52.19
C=CCCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004990730	0	34	0.0	-61.99	297.38	-1.12	-63.11
C=CCCCS(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004990731	0	32	-1.0	-53.77	305.37	-1.89	-55.66
C=CCCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004990731	1	33	0.0	-80.72	308.83	-1.49	-82.21
C=CCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004990732	0	39	0.0	-62.77	319.53	0.53	-62.24
C=CCCCS(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004990733	0	32	-1.0	-47.04	301.21	-0.19	-47.23
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(N)S1	REAL250004990734	0	32	-1.0	-51.35	300.23	0.19	-51.16
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004990735	0	40	0.0	-43.12	343.91	1.39	-41.73
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCC[NH2+]1	REAL250004990736	0	41	0.0	-44.87	334.50	3.10	-41.77
C=CCCCS(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004990737	0	37	-1.0	-58.59	319.91	-1.30	-59.89
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004990738	0	40	0.0	-38.63	316.57	2.00	-36.63
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004990739	0	34	-1.0	-56.36	305.50	-0.15	-56.51
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004990740	0	34	0.0	-80.09	305.52	-0.28	-80.37
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004990740	1	33	-1.0	-51.74	302.06	-0.68	-52.42
C=CCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004990741	0	38	0.0	-44.86	309.71	1.62	-43.24
C=CCCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004990742	0	34	0.0	-56.49	292.59	0.58	-55.91
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004990743	0	39	0.0	-61.04	317.63	-1.12	-62.16
C=CCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004990744	0	41	0.0	-42.17	341.52	1.05	-41.12
C=CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004990745	0	37	0.0	-40.33	306.48	1.11	-39.22
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004990746	0	33	-1.0	-44.72	297.92	1.82	-42.90
C=CCCCS(=O)(=O)[N-]C(=O)C(N)COC	REAL250004990747	0	33	-1.0	-44.05	293.43	-2.77	-46.82
C=CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1C	REAL250004990748	0	39	-1.0	-49.16	329.34	2.26	-46.90
C=CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(C)C=C1	REAL250004990749	0	39	-1.0	-50.31	337.90	1.91	-48.40
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004990750	0	38	0.0	-59.07	316.61	1.69	-57.38
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004990751	0	32	-1.0	-42.77	292.80	-0.73	-43.50
C=CCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004990752	0	39	0.0	-68.36	310.02	0.45	-67.91
C=CCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004990753	0	38	0.0	-59.13	318.63	1.89	-57.24
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004990754	0	34	0.0	-62.91	296.00	-1.37	-64.28
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004990755	0	37	0.0	-71.20	313.74	1.40	-69.80
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004990756	0	41	0.0	-46.69	338.62	2.97	-43.72
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004990757	0	35	0.0	-69.34	312.92	-1.17	-70.51
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004990757	1	34	-1.0	-45.90	309.46	-1.57	-47.47
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004990758	0	33	-1.0	-48.20	297.04	0.42	-47.78
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004990759	0	33	-1.0	-58.08	300.23	-0.10	-58.18
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004990760	0	36	-1.0	-52.92	312.87	2.08	-50.84
C=CCCCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004990761	0	45	0.0	-39.15	351.95	3.00	-36.15
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004990762	0	41	0.0	-61.17	336.45	0.28	-60.89
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CC(C)CC	REAL250004990763	0	41	-1.0	-48.45	335.37	0.92	-47.53
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004990763	1	42	0.0	-43.80	338.47	1.24	-42.56
C=CCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004990764	0	39	0.0	-40.65	324.73	2.14	-38.51
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250004990765	0	37	-1.0	-50.05	330.82	-0.88	-50.93
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250004990766	0	37	0.0	-48.64	303.20	1.58	-47.06
C=CCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]CCC	REAL250004990767	0	39	0.0	-39.60	323.83	1.98	-37.62
C=CCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004990768	0	37	0.0	-37.95	312.31	1.93	-36.02
C=CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004990769	0	32	-1.0	-53.84	304.12	-1.86	-55.70
C=CCCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004990770	0	38	0.0	-69.09	316.61	0.59	-68.50
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004990771	0	40	0.0	-56.82	321.02	1.89	-54.93
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004990772	0	36	0.0	-84.66	322.14	-1.98	-86.64
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004990773	0	37	0.0	-64.07	306.09	1.33	-62.74
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004990774	0	35	0.0	-64.13	296.72	0.02	-64.11
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004990774	1	34	-1.0	-51.31	293.54	-1.34	-52.65
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004990775	0	32	-1.0	-55.76	292.77	0.44	-55.32
C=CCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004990776	0	37	0.0	-43.14	304.32	0.41	-42.73
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004990777	0	38	0.0	-45.00	310.73	-0.22	-45.22
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004990777	1	37	-1.0	-45.80	307.66	-1.58	-47.38
C=CCCCS(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004990778	0	37	-1.0	-51.11	321.19	2.47	-48.64
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004990779	0	36	-1.0	-48.24	311.56	0.49	-47.75
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004990779	1	37	0.0	-44.27	313.03	0.87	-43.40
C=CCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004990780	0	40	0.0	-65.40	328.52	2.10	-63.30
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004990781	0	38	0.0	-81.42	325.67	2.90	-78.52
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004990782	0	31	-1.0	-54.19	287.48	-1.43	-55.62
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CCCC=C	REAL250004990783	0	39	-1.0	-44.76	336.26	1.13	-43.63
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC=C	REAL250004990783	1	40	0.0	-45.10	337.40	1.43	-43.67
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004990784	0	35	0.0	-64.11	296.73	0.02	-64.09
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004990784	1	34	-1.0	-51.35	293.54	-1.34	-52.69
C=CCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004990785	0	42	0.0	-39.91	329.24	1.16	-38.75
C=CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004990786	0	40	0.0	-55.20	318.30	1.78	-53.42
C=CCCCS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004990787	0	36	-1.0	-45.57	306.75	0.30	-45.27
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004990787	1	37	0.0	-45.20	309.49	0.66	-44.54
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004990788	0	36	-1.0	-48.59	315.86	2.14	-46.45
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004990789	0	37	-1.0	-55.72	321.75	2.77	-52.95
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004990790	0	40	0.0	-48.69	317.42	2.10	-46.59
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004990791	0	32	-1.0	-57.38	292.63	-0.42	-57.80
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004990792	0	37	0.0	-43.01	314.09	1.66	-41.35
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004990793	0	40	0.0	-69.75	315.97	1.78	-67.97
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004990794	0	40	0.0	-40.54	325.97	2.12	-38.42
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004990795	0	40	0.0	-54.59	315.67	1.86	-52.73
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004990796	0	36	0.0	-68.34	317.92	-0.21	-68.55
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004990796	1	35	-1.0	-50.24	314.46	-0.62	-50.86
C=CCCCS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004990797	0	39	0.0	-66.00	328.31	1.99	-64.01
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004990798	0	40	0.0	-85.50	340.26	2.35	-83.15
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004990799	0	37	-1.0	-54.28	319.70	2.72	-51.56
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004990800	0	35	-1.0	-56.19	312.73	0.42	-55.77
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC)=C1	REAL250004990801	0	36	-1.0	-54.42	316.77	2.38	-52.04
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004990802	0	41	-1.0	-45.06	341.02	1.07	-43.99
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004990802	1	42	0.0	-44.73	342.15	1.38	-43.35
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004990803	0	40	0.0	-55.77	321.36	0.82	-54.95
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004990804	0	41	0.0	-61.01	320.96	2.14	-58.87
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004990805	0	42	0.0	-39.91	329.24	1.15	-38.76
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004990806	0	43	0.0	-38.86	346.30	2.65	-36.21
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004990807	0	31	-1.0	-42.50	283.05	-0.80	-43.30
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004990807	1	32	0.0	-39.54	287.74	0.60	-38.94
C=CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004990808	0	37	0.0	-43.52	301.58	1.38	-42.14
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004990809	0	33	-1.0	-47.88	296.24	-4.88	-52.76
C=CCCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004990810	0	39	-1.0	-48.05	322.19	0.82	-47.23
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004990810	1	40	0.0	-52.13	325.34	1.06	-51.07
C=CCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004990811	0	42	-1.0	-48.02	333.09	1.53	-46.49
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004990811	1	43	0.0	-50.79	334.02	1.72	-49.07
C=CCCCS(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004990812	0	38	-1.0	-48.35	313.56	0.57	-47.78
C=CCCCS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004990813	0	37	-1.0	-43.45	314.57	-1.60	-45.05
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004990813	1	38	0.0	-45.16	316.31	-1.28	-46.44
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004990814	0	42	0.0	-41.28	333.85	1.30	-39.98
C=CCCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004990815	0	43	0.0	-57.91	344.82	3.01	-54.90
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004990816	0	40	0.0	-89.19	344.10	2.41	-86.78
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC	REAL250004990817	0	38	-1.0	-49.25	335.92	-0.18	-49.43
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004990817	1	39	0.0	-54.35	337.05	0.13	-54.22
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004990818	0	35	-1.0	-46.72	311.54	-0.96	-47.68
C=CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004990819	0	43	0.0	-63.53	344.45	1.84	-61.69
C=CCCCS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004990820	0	37	-1.0	-53.22	321.47	0.54	-52.68
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004990821	0	35	0.0	-39.77	292.84	-2.08	-41.85
C=CCCCS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004990822	0	35	-1.0	-48.29	301.15	-1.64	-49.93
C=CCCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004990822	1	36	0.0	-43.17	292.79	-0.06	-43.23
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004990823	0	37	0.0	-40.36	313.63	-1.52	-41.88
C=CCCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004990824	0	38	0.0	-59.01	313.41	2.07	-56.94
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004990825	0	39	0.0	-43.50	332.33	0.20	-43.30
C=CCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004990826	0	39	-1.0	-50.05	317.55	0.68	-49.37
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004990826	1	40	0.0	-52.94	319.66	0.99	-51.95
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(N)C(C)=NS1	REAL250004990827	0	32	-1.0	-48.12	298.51	-0.16	-48.28
C=CCCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004990828	0	40	0.0	-59.21	321.05	1.50	-57.71
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004990829	0	36	0.0	-43.38	313.41	-1.76	-45.14
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004990829	1	35	-1.0	-43.23	309.94	-2.15	-45.38
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004990830	0	43	0.0	-61.27	329.67	2.05	-59.22
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004990831	0	36	0.0	-75.70	317.61	-0.19	-75.89
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004990832	0	32	-1.0	-41.08	297.17	-0.42	-41.50
C=CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004990833	0	41	0.0	-55.20	331.29	-0.22	-55.42
C=CCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004990834	0	43	0.0	-57.92	344.82	3.01	-54.91
C=CCCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004990835	0	42	-1.0	-45.73	333.95	1.10	-44.63
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004990835	1	43	0.0	-51.95	343.21	1.48	-50.47
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004990836	0	39	0.0	-74.16	328.97	-0.92	-75.08
C=CCCCS(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004990837	0	37	-1.0	-44.99	317.33	-1.46	-46.45
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004990837	1	38	0.0	-55.79	320.72	-1.18	-56.97
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004990838	0	43	0.0	-58.30	332.45	1.44	-56.86
C=CCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004990839	0	43	0.0	-53.22	342.63	1.95	-51.27
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004990840	0	37	0.0	-62.82	317.39	1.37	-61.45
C=CCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004990841	0	38	0.0	-75.44	317.36	-0.31	-75.75
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004990842	0	38	0.0	-74.39	322.95	1.88	-72.51
C=CCCCS(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004990842	1	37	-1.0	-59.80	319.84	0.53	-59.27
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004990843	0	38	-1.0	-51.71	330.60	0.86	-50.85
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004990844	0	41	0.0	-59.83	329.98	2.16	-57.67
C=CCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004990845	0	40	0.0	-59.26	329.11	2.24	-57.02
C=CCCCS(=O)(=O)[N-]C(=O)[C@H](N)CCCC	REAL250004990846	0	38	-1.0	-44.91	323.45	0.57	-44.34
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCCC	REAL250004990846	1	39	0.0	-44.55	324.59	0.86	-43.69
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004990847	0	38	-1.0	-47.62	332.86	0.21	-47.41
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004990848	0	32	-1.0	-50.30	292.10	0.57	-49.73
C=CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004990849	0	41	0.0	-69.03	333.68	-0.82	-69.85
C=CCCCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004990850	0	43	0.0	-57.09	343.64	2.50	-54.59
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004990851	0	41	0.0	-52.69	336.59	0.57	-52.12
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004990852	0	37	-1.0	-51.12	312.68	-3.17	-54.29
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004990852	1	38	0.0	-50.88	314.60	-2.98	-53.86
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004990853	0	43	0.0	-38.58	338.95	2.69	-35.89
C=CCCCS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004990854	0	36	-1.0	-45.75	308.86	0.04	-45.71
C=CCCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004990855	0	36	0.0	-46.46	303.07	-0.84	-47.30
C=CCCCS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004990855	1	35	-1.0	-48.21	299.54	-2.03	-50.24
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004990856	0	37	0.0	-66.65	306.32	0.32	-66.33
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004990857	0	35	-1.0	-47.56	312.20	1.01	-46.55
C=CCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004990858	0	35	0.0	-65.64	295.98	1.36	-64.28
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004990859	0	33	-1.0	-50.77	285.75	-4.00	-54.77
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004990860	0	38	0.0	-65.59	321.93	-0.08	-65.67
C=CCCCS(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004990860	1	37	-1.0	-54.86	318.77	-1.45	-56.31
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004990861	0	41	0.0	-81.22	327.23	1.30	-79.92
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004990862	0	33	-1.0	-50.77	285.75	-4.00	-54.77
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004990863	0	37	0.0	-57.31	304.68	1.29	-56.02
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004990864	0	34	0.0	-45.45	307.56	0.58	-44.87
C=CCCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004990865	0	38	0.0	-69.04	322.13	0.95	-68.09
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004990866	0	41	0.0	-60.27	334.98	2.54	-57.73
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004990867	0	41	0.0	-43.47	320.89	2.26	-41.21
C=CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004990868	0	41	0.0	-58.47	329.35	1.10	-57.37
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004990869	0	34	0.0	-51.84	301.92	-0.39	-52.23
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004990869	1	33	-1.0	-53.21	298.47	-0.79	-54.00
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004990870	0	41	0.0	-39.82	328.83	2.55	-37.27
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004990871	0	40	0.0	-61.38	325.38	1.91	-59.47
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC[C@H]([NH3+])CC1	REAL250004990872	0	43	0.0	-71.74	336.47	1.84	-69.90
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004990873	0	41	0.0	-38.29	337.96	2.85	-35.44
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)N=C1C	REAL250004990874	0	34	-1.0	-46.17	303.35	1.55	-44.62
C=CCCCS(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004990875	0	36	-1.0	-43.38	321.12	0.41	-42.97
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004990875	1	37	0.0	-50.85	317.07	0.87	-49.98
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004990876	0	37	-1.0	-47.20	317.13	-1.48	-48.68
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004990876	1	38	0.0	-49.07	320.34	-1.22	-50.29
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004990877	0	40	-1.0	-44.81	332.68	-0.59	-45.40
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004990877	1	41	0.0	-46.40	334.11	-0.47	-46.87
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004990878	0	40	0.0	-42.45	314.81	2.04	-40.41
C=CCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004990879	0	38	0.0	-39.23	319.70	0.86	-38.37
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004990880	0	40	0.0	-61.40	325.38	1.91	-59.49
C=CCCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004990881	0	34	0.0	-74.22	308.10	-0.09	-74.31
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004990882	0	37	0.0	-40.32	306.48	1.11	-39.21
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004990883	0	37	0.0	-40.37	306.97	1.09	-39.28
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004990884	0	37	0.0	-39.99	312.13	1.63	-38.36
C=CCCCS(=O)(=O)[N-]C(=O)CC1(C(=C)F)C[NH2+]C1	REAL250004990885	0	38	0.0	-59.19	319.31	1.26	-57.93
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004990886	0	43	0.0	-60.24	340.25	2.29	-57.95
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004990887	0	40	0.0	-42.17	319.48	2.13	-40.04
C=CCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004990888	0	34	0.0	-49.15	300.30	-0.45	-49.60
C=CCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004990889	0	40	0.0	-39.50	325.96	2.10	-37.40
C=CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004990890	0	36	0.0	-52.01	317.80	-0.49	-52.50
C=CCCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004990890	1	35	-1.0	-48.09	314.51	-0.82	-48.91
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004990891	0	38	-1.0	-49.73	308.81	0.13	-49.60
C=CCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004990891	1	39	0.0	-48.56	311.29	0.50	-48.06
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004990892	0	41	0.0	-40.85	333.65	2.47	-38.38
C=CCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004990893	0	37	0.0	-52.92	310.44	1.39	-51.53
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004990894	0	40	0.0	-44.79	318.43	1.87	-42.92
C=CCCCS(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004990895	0	36	-1.0	-53.74	315.75	0.45	-53.29
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004990895	1	37	0.0	-49.78	318.76	0.67	-49.11
C=CCCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004990896	0	37	0.0	-67.05	318.33	-1.28	-68.33
C=CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004990897	0	38	0.0	-43.01	314.55	2.16	-40.85
C=CCCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004990898	0	42	0.0	-71.16	348.02	3.19	-67.97
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004990899	0	43	0.0	-81.24	343.55	1.74	-79.50
C=CCCCS(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004990900	0	42	-1.0	-47.50	325.75	1.98	-45.52
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004990900	1	43	0.0	-49.28	319.82	1.74	-47.54
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004990901	0	41	0.0	-45.17	321.33	2.41	-42.76
C=CCCCS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004990902	0	33	-1.0	-53.93	299.99	-0.53	-54.46
C=CCCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004990903	0	38	0.0	-68.47	322.06	0.99	-67.48
C=CCCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004990904	0	37	0.0	-66.94	314.01	0.54	-66.40
C=CCCCS(=O)(=O)[N-]C(=O)CC[C@@H]1C[C@H]([NH3+])C1	REAL250004990905	0	40	0.0	-72.35	332.87	1.30	-71.05
C#CCC1(C(=O)[N-]S(=O)(=O)CCCC=C)CC[NH2+]CC1	REAL250004990906	0	42	0.0	-55.66	340.08	3.23	-52.43
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004990907	0	37	0.0	-69.33	310.72	0.45	-68.88
C=CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004990908	0	37	0.0	-53.35	305.90	0.27	-53.08
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004990909	0	35	-1.0	-43.46	311.54	-0.87	-44.33
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004990909	1	36	0.0	-38.49	314.74	-0.54	-39.03
C=CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004990910	0	41	0.0	-61.30	342.80	1.72	-59.58
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004990911	0	40	0.0	-37.54	325.65	2.29	-35.25
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004990912	0	41	0.0	-43.81	321.50	1.96	-41.85
C=CCCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004990913	0	41	0.0	-70.22	325.30	3.01	-67.21
C=CCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004990914	0	40	-1.0	-52.59	330.17	-0.55	-53.14
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004990915	0	41	0.0	-56.77	335.06	2.38	-54.39
C=CCCCS(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250004990916	0	39	0.0	-63.44	321.49	0.87	-62.57
C=CCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004990917	0	37	0.0	-63.76	311.98	0.77	-62.99
C=CCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004990918	0	40	-1.0	-51.05	325.63	1.45	-49.60
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004990918	1	41	0.0	-50.52	328.21	1.53	-48.99
C=CCCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004990919	0	40	0.0	-77.00	344.97	2.21	-74.79
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004990920	0	40	0.0	-67.79	325.27	0.97	-66.82
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004990921	0	36	-1.0	-50.89	308.98	-1.84	-52.73
C=CCCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004990922	0	40	0.0	-65.13	325.11	1.78	-63.35
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004990923	0	40	0.0	-40.71	327.06	1.82	-38.89
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004990924	0	40	0.0	-40.61	327.06	1.84	-38.77
C=CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004990925	0	38	0.0	-49.61	314.81	-0.90	-50.51
C=CCCCS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004990926	0	34	-1.0	-47.26	294.11	0.07	-47.19
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004990926	1	35	0.0	-50.45	297.53	0.32	-50.13
C=CCCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004990927	0	37	0.0	-69.69	318.80	1.08	-68.61
C=CCCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004990927	1	36	-1.0	-53.70	315.71	-0.30	-54.00
C=CCCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004990928	0	33	0.0	-66.30	291.55	-0.63	-66.93
C=CCCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004990929	0	42	0.0	-68.57	333.41	1.46	-67.11
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004990930	0	43	0.0	-57.63	336.82	2.59	-55.04
C=CCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004990931	0	39	-1.0	-49.52	317.91	0.97	-48.55
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004990931	1	40	0.0	-45.64	324.56	1.39	-44.25
C=CCCCS(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004990932	0	42	-1.0	-45.69	347.22	1.39	-44.30
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004990932	1	43	0.0	-45.42	349.76	1.74	-43.68
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004990933	0	32	-1.0	-43.69	294.46	-0.77	-44.46
C=CCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004990934	0	40	0.0	-48.25	323.17	1.76	-46.49
C=CCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004990935	0	33	-1.0	-57.05	298.03	-0.71	-57.76
C=CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004990936	0	41	0.0	-43.53	328.46	2.62	-40.91
C=CCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004990937	0	40	0.0	-66.15	325.58	0.83	-65.32
C=CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004990938	0	42	0.0	-70.56	332.32	3.01	-67.55
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CCOC(C)C	REAL250004990939	0	42	-1.0	-49.31	354.30	-0.23	-49.54
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004990939	1	43	0.0	-46.57	357.39	0.10	-46.47
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CCOCC	REAL250004990940	0	39	-1.0	-45.86	335.98	-0.96	-46.82
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004990940	1	40	0.0	-46.70	337.12	-0.65	-47.35
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004990941	0	40	0.0	-41.55	326.94	1.78	-39.77
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004990942	0	38	0.0	-68.49	318.93	-1.27	-69.76
C=CCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC=C	REAL250004990943	0	37	0.0	-52.41	319.80	1.81	-50.60
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004990944	0	40	0.0	-65.75	322.32	2.00	-63.75
C=CCCCS(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004990945	0	41	-1.0	-50.09	329.00	1.02	-49.07
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004990945	1	42	0.0	-42.25	330.95	1.34	-40.91
C=CCCCS(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004990946	0	36	-1.0	-46.23	313.58	0.14	-46.09
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004990947	0	37	0.0	-43.01	316.57	1.64	-41.37
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004990947	1	36	-1.0	-45.94	313.98	0.39	-45.55
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004990948	0	40	0.0	-67.77	325.27	0.97	-66.80
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004990949	0	41	0.0	-76.14	335.89	-0.73	-76.87
C=CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004990950	0	36	-1.0	-48.44	318.06	-1.29	-49.73
C=CCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004990951	0	40	0.0	-62.26	326.44	2.05	-60.21
C=CCCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004990952	0	43	0.0	-76.89	335.42	1.44	-75.45
C=CCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004990953	0	39	-1.0	-51.68	332.63	1.60	-50.08
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004990954	0	36	0.0	-82.35	318.51	-0.28	-82.63
C=CCCCS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004990955	0	32	-1.0	-52.79	296.55	-1.45	-54.24
C=CCCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004990955	1	33	0.0	-82.46	300.01	-1.04	-83.50
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004990956	0	37	0.0	-60.26	307.43	0.25	-60.01
C=CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004990957	0	43	0.0	-54.39	341.11	1.85	-52.54
C=CCCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004990958	0	41	0.0	-60.47	327.67	2.68	-57.79
C=CCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004990959	0	41	0.0	-70.57	331.26	0.45	-70.12
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004990960	0	41	0.0	-42.62	317.51	1.63	-40.99
C=CCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004990961	0	41	0.0	-42.64	332.14	3.31	-39.33
C=CCCCS(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004990962	0	36	-1.0	-44.10	316.84	0.02	-44.08
C=CCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004990963	0	35	0.0	-67.61	302.19	0.46	-67.15
C=CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004990964	0	37	-1.0	-43.84	317.47	-0.07	-43.91
C=CCCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004990964	1	38	0.0	-54.57	320.46	1.24	-53.33
C=CCCCS(=O)(=O)[N-]C(=O)CCCON	REAL250004990965	0	33	-1.0	-49.47	294.81	-0.64	-50.11
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004990966	0	41	0.0	-63.81	337.01	0.30	-63.51
C=CCCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004990967	0	41	0.0	-71.95	338.06	-0.56	-72.51
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004990968	0	42	0.0	-42.91	337.66	1.28	-41.63
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004990969	0	38	0.0	-48.04	310.98	0.53	-47.51
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004990969	1	37	-1.0	-46.30	307.93	-0.80	-47.10
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004990970	0	34	0.0	-68.91	304.26	-2.15	-71.06
C=CCCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004990970	1	34	0.0	-85.08	304.17	-2.15	-87.23
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004990970	1	33	-1.0	-46.94	300.80	-2.56	-49.50
C=CCCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004990971	0	40	0.0	-37.70	322.62	2.30	-35.40
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004990972	0	41	0.0	-68.24	328.46	2.19	-66.05
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250004990973	0	33	-1.0	-46.17	292.91	-2.69	-48.86
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004990974	0	39	0.0	-41.33	315.83	0.66	-40.67
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004990975	0	39	0.0	-41.32	315.83	0.67	-40.65
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004990976	0	40	0.0	-37.63	322.60	2.30	-35.33
C=CCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004990977	0	38	0.0	-47.91	318.20	1.53	-46.38
C=CCCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004990978	0	32	-1.0	-48.33	303.44	-0.99	-49.32
C=CCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004990979	0	42	0.0	-42.91	337.71	1.28	-41.63
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004990980	0	40	0.0	-49.97	322.27	2.00	-47.97
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004990981	0	33	-1.0	-51.72	288.72	0.26	-51.46
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004990982	0	38	0.0	-66.54	315.48	1.83	-64.71
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004990983	0	41	0.0	-56.29	335.53	2.17	-54.12
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004990984	0	43	0.0	-42.62	330.49	3.14	-39.48
C=CCCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004990985	0	41	0.0	-44.51	332.64	2.93	-41.58
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004990986	0	38	0.0	-44.07	305.60	-1.35	-45.42
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004990987	0	37	0.0	-50.44	306.83	0.28	-50.16
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004990988	0	43	0.0	-67.46	337.15	2.07	-65.39
C=CCCCS(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004990989	0	40	-1.0	-50.22	327.71	1.42	-48.80
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004990989	1	41	0.0	-46.10	331.51	2.05	-44.05
C=CCCCS(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004990990	0	37	-1.0	-40.74	308.55	1.73	-39.01
C=CCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004990990	1	38	0.0	-43.50	311.66	2.01	-41.49
C=CCCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004990991	0	36	0.0	-73.86	308.15	-1.85	-75.71
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CSCC	REAL250004990992	0	36	-1.0	-46.37	323.88	0.33	-46.04
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004990993	0	33	-1.0	-58.18	300.46	1.55	-56.63
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004990994	0	41	0.0	-63.91	327.37	2.21	-61.70
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004990995	0	32	-1.0	-49.70	305.81	-1.66	-51.36
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004990995	1	33	0.0	-78.11	309.28	-1.26	-79.37
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004990996	0	37	0.0	-69.18	322.06	-0.30	-69.48
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004990996	1	36	-1.0	-48.76	318.59	-0.70	-49.46
C=CCCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004990997	0	45	0.0	-53.73	348.93	2.15	-51.58
C=CCCCS(=O)(=O)[N-]C(=O)C(N)COCC	REAL250004990998	0	36	-1.0	-44.28	315.28	-1.79	-46.07
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004990999	0	36	-1.0	-51.67	320.12	-0.48	-52.15
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004990999	1	36	-1.0	-47.22	319.79	-0.49	-47.71
C=CCCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004991000	0	40	0.0	-54.03	320.70	1.63	-52.40
C=CCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004991001	0	36	0.0	-67.55	303.18	-0.06	-67.61
C=CCCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004991002	0	36	0.0	-85.75	321.52	-0.28	-86.03
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004991003	0	37	0.0	-48.43	306.90	0.77	-47.66
C=CCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004991004	0	39	0.0	-41.95	332.25	0.60	-41.35
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004991005	0	38	0.0	-57.41	312.65	0.62	-56.79
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004991006	0	38	0.0	-70.97	311.86	1.70	-69.27
C=CCCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004991007	0	38	0.0	-68.73	318.01	-1.28	-70.01
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004991008	0	41	0.0	-59.13	330.77	-0.68	-59.81
C=CCCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004991009	0	41	0.0	-59.94	326.46	1.59	-58.35
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004991010	0	38	0.0	-69.08	310.80	2.03	-67.05
C=CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004991011	0	41	0.0	-55.78	330.21	2.21	-53.57
C=CCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004991012	0	37	0.0	-67.11	308.51	0.24	-66.87
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004991013	0	38	0.0	-68.55	318.92	1.15	-67.40
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004991014	0	39	0.0	-45.32	316.39	-0.30	-45.62
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004991015	0	41	0.0	-64.67	331.74	1.32	-63.35
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004991016	0	34	-1.0	-54.52	305.06	-0.58	-55.10
C=CCCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004991016	1	35	0.0	-70.08	308.53	0.93	-69.15
C=CCCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004991017	0	41	0.0	-67.43	333.93	1.60	-65.83
C=CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004991018	0	40	0.0	-53.97	321.89	1.66	-52.31
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004991019	0	41	0.0	-59.81	333.17	1.23	-58.58
C=CCCCS(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004991019	1	40	-1.0	-51.63	330.45	0.01	-51.62
C=CCCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004991020	0	40	0.0	-66.01	326.69	0.88	-65.13
C=CCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004991021	0	38	0.0	-54.95	311.92	1.65	-53.30
C=CCCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004991022	0	41	0.0	-70.73	321.39	2.42	-68.31
C=CCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004991023	0	38	0.0	-55.36	316.52	1.72	-53.64
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004991024	0	43	0.0	-62.40	341.31	2.19	-60.21
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004991025	0	37	0.0	-77.77	315.43	0.49	-77.28
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004991026	0	37	0.0	-68.91	316.70	0.53	-68.38
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004991027	0	35	0.0	-76.08	300.94	0.49	-75.59
C=CCCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004991028	0	41	0.0	-51.81	326.68	1.42	-50.39
C=CCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004991029	0	40	-1.0	-46.84	327.86	-0.83	-47.67
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004991029	1	41	0.0	-46.34	330.62	-0.28	-46.62
C=CCCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004991030	0	35	0.0	-57.83	296.15	1.17	-56.66
C=CCCCS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004991031	0	33	-1.0	-42.39	298.00	-0.19	-42.58
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004991032	0	37	-1.0	-46.96	310.60	-1.11	-48.07
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004991032	1	38	0.0	-39.36	313.10	0.16	-39.20
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004991033	0	38	0.0	-40.94	308.49	1.81	-39.13
C=CCCCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004991034	0	41	0.0	-43.10	337.81	0.51	-42.59
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250004991035	0	41	0.0	-41.19	341.74	0.66	-40.53
C=CCCCS(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004991036	0	40	-1.0	-45.90	331.86	1.63	-44.27
C=CCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004991036	1	41	0.0	-48.56	329.32	2.17	-46.39
C=CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004991037	0	37	0.0	-81.18	327.14	-0.47	-81.65
C=CCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004991038	0	37	0.0	-57.89	307.13	1.25	-56.64
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C(C)=C1C	REAL250004991039	0	36	-1.0	-49.59	301.90	-1.44	-51.03
COC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C(C)=C1C	REAL250004991039	1	37	0.0	-47.55	304.82	-1.04	-48.59
COC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C(C)=C1C	REAL250004991040	0	34	-1.0	-50.92	294.43	-0.68	-51.60
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC)C(C)=C1C	REAL250004991041	0	37	0.0	-44.71	305.83	0.24	-44.47
COC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C(C)=C1C	REAL250004991042	0	37	-1.0	-48.40	310.87	-0.53	-48.93
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C(C)=C1C	REAL250004991043	0	36	-1.0	-49.38	300.93	-1.38	-50.76
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C(C)=C1C	REAL250004991043	1	37	0.0	-47.49	304.53	-1.13	-48.62
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C(C)=C1C	REAL250004991044	0	36	-1.0	-49.41	301.62	-1.36	-50.77
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C(C)=C1C	REAL250004991044	1	37	0.0	-47.90	305.23	-1.11	-49.01
COC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(C)=C1C	REAL250004991045	0	38	0.0	-64.54	316.02	-0.33	-64.87
COC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250004991046	0	30	-1.0	-48.50	283.19	-2.27	-50.77
COC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004991046	1	31	0.0	-48.40	286.12	-1.88	-50.28
COC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)CON)=C1	REAL250004991047	0	28	-1.0	-53.22	275.73	-1.51	-54.73
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(OC)=CC=C1Cl	REAL250004991048	0	31	0.0	-45.56	287.13	-0.59	-46.15
COC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250004991049	0	30	-1.0	-48.50	283.19	-2.27	-50.77
COC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004991049	1	31	0.0	-48.38	286.13	-1.88	-50.26
COC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250004991050	0	30	-1.0	-51.53	282.89	-2.20	-53.73
COC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004991050	1	31	0.0	-48.63	286.51	-1.95	-50.58
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991051	0	41	0.0	-54.97	327.79	0.61	-54.36
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991052	0	34	-1.0	-48.61	289.42	-0.96	-49.57
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991052	1	35	0.0	-44.97	292.52	-0.63	-45.60
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991053	0	34	-1.0	-45.32	291.44	-0.92	-46.24
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991053	1	35	0.0	-44.98	292.52	-0.63	-45.61
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCCF)C1CCOCC1	REAL250004991054	0	40	0.0	-42.29	318.12	-0.96	-43.25
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991055	0	35	0.0	-42.46	292.95	-0.28	-42.74
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCCF)C1CCCCC1	REAL250004991056	0	42	0.0	-42.70	329.74	1.35	-41.35
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991057	0	33	0.0	-40.36	278.22	0.36	-40.00
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991058	0	35	0.0	-42.46	292.96	-0.28	-42.74
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)CCCF)CC12	REAL250004991059	0	37	0.0	-73.81	298.94	0.41	-73.40
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991060	0	36	0.0	-38.64	294.90	1.10	-37.54
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCCF)[C@H]2C[C@H]21	REAL250004991061	0	34	0.0	-73.35	289.28	-0.18	-73.53
NC1(C(=O)[N-]S(=O)(=O)CCCF)CC2CCC1CC2	REAL250004991062	0	39	-1.0	-52.09	307.29	0.35	-51.74
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CC2CCC1CC2	REAL250004991062	1	40	0.0	-52.94	309.94	0.70	-52.24
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004991063	0	36	0.0	-50.34	291.87	0.95	-49.39
NC(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1F	REAL250004991064	0	32	-1.0	-51.34	293.00	0.20	-51.14
O=C([N-]S(=O)(=O)CCCF)C12CCC1CC[NH2+]2	REAL250004991065	0	34	0.0	-50.10	283.06	0.61	-49.49
CN1C=C(C(=O)[N-]S(=O)(=O)CCCF)C(N)=N1	REAL250004991066	0	29	-1.0	-52.94	270.41	-0.91	-53.85
COCC1(C(=O)[N-]S(=O)(=O)CCCF)CCC[NH2+]C1	REAL250004991067	0	40	0.0	-46.95	321.27	0.30	-46.65
O=C([N-]S(=O)(=O)CCCF)C12CC(C1)C[NH2+]2	REAL250004991068	0	31	0.0	-50.60	268.53	-0.19	-50.79
O=C([N-]S(=O)(=O)CCCF)C12CCC(C[NH2+]1)C2	REAL250004991069	0	34	0.0	-48.84	283.53	0.41	-48.43
O=C([N-]S(=O)(=O)CCCF)C12CC1C[NH2+]CCC2	REAL250004991070	0	37	0.0	-66.54	300.47	1.35	-65.19
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991071	0	40	0.0	-78.35	326.84	1.08	-77.27
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991072	0	32	-1.0	-48.39	285.09	-0.89	-49.28
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991072	1	33	0.0	-46.44	288.18	-0.56	-47.00
NC(CC1=NC=CS1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991073	0	31	-1.0	-48.77	296.17	-2.02	-50.79
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991074	0	38	0.0	-42.62	314.46	0.50	-42.12
COC(=O)CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991075	0	38	0.0	-48.37	326.92	-0.24	-48.61
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004991076	0	30	0.0	-83.07	286.48	-0.50	-83.57
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991077	0	38	0.0	-42.63	314.45	0.50	-42.13
N#CC(C(=O)[N-]S(=O)(=O)CCCF)C1CC[NH2+]CC1	REAL250004991078	0	37	0.0	-63.52	312.25	0.94	-62.58
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991079	0	36	0.0	-60.66	301.28	1.11	-59.55
CC(CC(=O)[N-]S(=O)(=O)CCCF)C1CCC[NH2+]C1	REAL250004991080	0	42	0.0	-69.65	329.54	1.91	-67.74
CC(CC(=O)[N-]S(=O)(=O)CCCF)C1CC[NH2+]CC1	REAL250004991081	0	42	0.0	-72.10	329.71	1.94	-70.16
CC([NH3+])C1=NC(C(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004991082	0	32	0.0	-82.02	300.74	-2.03	-84.05
CC(N)C1=NC(C(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004991082	1	31	-1.0	-55.29	297.47	-2.37	-57.66
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991083	0	34	0.0	-40.78	294.51	0.85	-39.93
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)CCCF	REAL250004991084	0	40	0.0	-63.23	312.42	1.60	-61.63
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991085	0	33	0.0	-57.00	274.18	-0.11	-57.11
O=C([N-]S(=O)(=O)CCCF)C1=CCC[NH2+]CC1	REAL250004991086	0	34	0.0	-74.26	283.16	0.96	-73.30
NC(C(=O)[N-]S(=O)(=O)CCCF)C1CCCCCC1	REAL250004991087	0	41	-1.0	-50.07	320.34	0.66	-49.41
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CCCCCC1	REAL250004991087	1	42	0.0	-45.89	322.26	1.42	-44.47
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991088	0	38	0.0	-51.41	301.21	-0.50	-51.91
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991089	0	39	0.0	-43.87	300.00	0.06	-43.81
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991090	0	36	0.0	-60.46	295.15	0.25	-60.21
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991091	0	35	-1.0	-46.76	321.06	-0.58	-47.34
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991091	1	36	0.0	-39.11	321.78	-0.24	-39.35
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991092	0	35	-1.0	-47.97	309.52	1.74	-46.23
COCC1(C(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]CC1	REAL250004991093	0	40	0.0	-56.55	321.30	0.06	-56.49
COCC1(C(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]C1	REAL250004991094	0	37	0.0	-53.08	309.38	-0.61	-53.69
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991095	0	35	-1.0	-53.84	314.63	-0.15	-53.99
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991095	1	36	0.0	-57.31	317.72	0.18	-57.13
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991096	0	31	0.0	-80.63	273.17	-0.83	-81.46
CN1CC(C(=O)[N-]S(=O)(=O)CCCF)NCC1=O	REAL250004991097	0	33	-1.0	-45.70	291.19	-3.03	-48.73
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991098	0	33	0.0	-46.21	280.02	-0.40	-46.61
CC(C)C(C(=O)[N-]S(=O)(=O)CCCF)C(C)[NH3+]	REAL250004991099	0	38	0.0	-48.17	301.54	0.37	-47.80
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991100	0	41	0.0	-42.09	308.97	0.76	-41.33
N#CCCCC(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991101	0	32	-1.0	-47.06	295.09	-0.91	-47.97
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991101	1	33	0.0	-52.24	296.22	-0.60	-52.84
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991102	0	36	0.0	-68.21	293.85	-0.28	-68.49
O=C([N-]S(=O)(=O)CCCF)C1CC12CCC[NH2+]C2	REAL250004991103	0	37	0.0	-51.17	303.87	1.37	-49.80
CCC1(C(=O)[N-]S(=O)(=O)CCCF)CCC[NH2+]1	REAL250004991104	0	36	0.0	-47.84	292.54	1.42	-46.42
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991105	0	33	0.0	-60.27	283.23	0.31	-59.96
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CO1	REAL250004991106	0	30	0.0	-78.14	278.11	-1.49	-79.63
NCC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CO1	REAL250004991106	1	29	-1.0	-52.79	274.64	-1.89	-54.68
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991107	0	29	-1.0	-48.80	265.29	-1.41	-50.21
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991108	0	36	0.0	-75.94	323.56	0.29	-75.65
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991109	0	33	0.0	-69.47	284.16	-2.07	-71.54
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991110	0	33	0.0	-59.47	284.14	-0.68	-60.15
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CCCF)(C1)C2	REAL250004991111	0	34	0.0	-84.55	294.27	-0.11	-84.66
NC1(C(=O)[N-]S(=O)(=O)CCCF)CC2(CCC2)C1	REAL250004991112	0	36	-1.0	-50.45	301.38	0.14	-50.31
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CC2(CCC2)C1	REAL250004991112	1	37	0.0	-54.82	304.63	0.42	-54.40
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)CCCF	REAL250004991113	0	35	0.0	-81.78	305.72	1.54	-80.24
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991114	0	41	0.0	-50.19	320.65	0.29	-49.90
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991115	0	36	0.0	-57.19	298.16	0.79	-56.40
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004991116	0	40	0.0	-73.14	328.88	2.28	-70.86
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991117	0	33	0.0	-71.25	283.39	-0.68	-71.93
O=C([N-]S(=O)(=O)CCCF)C(F)C1CC[NH2+]C1	REAL250004991118	0	33	0.0	-52.84	282.45	0.00	-52.84
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991119	0	34	0.0	-52.47	285.79	-2.68	-55.15
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991120	0	35	-1.0	-44.86	307.83	-2.24	-47.10
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991121	0	33	0.0	-40.95	274.03	-0.66	-41.61
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991122	0	36	0.0	-68.21	297.54	-0.23	-68.44
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991123	0	36	0.0	-46.58	286.67	-0.25	-46.83
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991124	0	36	0.0	-57.37	291.02	-0.45	-57.82
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991125	0	39	0.0	-46.29	304.24	0.10	-46.19
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991126	0	36	0.0	-69.83	298.41	-0.17	-70.00
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]1	REAL250004991127	0	36	0.0	-64.20	297.93	0.84	-63.36
O=C([N-]S(=O)(=O)CCCF)C1=CC=NC2=C1CCN2	REAL250004991128	0	32	-1.0	-51.09	287.34	0.73	-50.36
O=C([N-]S(=O)(=O)CCCF)C1CC2C=CC1[NH2+]C2	REAL250004991129	0	35	0.0	-59.94	288.43	0.87	-59.07
O=C([N-]S(=O)(=O)CCCF)C1CCC(C2CC2)[NH2+]1	REAL250004991130	0	37	0.0	-38.50	310.03	1.70	-36.80
CC(C(=O)[N-]S(=O)(=O)CCCF)N1CCNCC1=O	REAL250004991131	0	36	-1.0	-59.08	305.34	-1.23	-60.31
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)N1C=C(N)C=N1	REAL250004991132	0	35	-1.0	-49.39	309.79	-0.79	-50.18
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)N1C=CC(N)=N1	REAL250004991133	0	35	-1.0	-48.63	309.56	0.20	-48.43
O=C([N-]S(=O)(=O)CCCF)C1[NH2+]CC12CCOCC2	REAL250004991134	0	38	0.0	-47.72	300.39	-0.47	-48.19
O=C([N-]S(=O)(=O)CCCF)C1[NH2+]CC12CCCC2	REAL250004991135	0	37	0.0	-43.22	301.42	0.95	-42.27
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991136	0	37	0.0	-49.80	310.12	-0.81	-50.61
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991137	0	34	0.0	-65.85	284.79	-1.29	-67.14
O=C([N-]S(=O)(=O)CCCF)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004991138	0	31	0.0	-44.98	264.01	-0.07	-45.05
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991139	0	37	0.0	-72.30	311.77	1.48	-70.82
O=C([N-]S(=O)(=O)CCCF)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004991140	0	35	0.0	-56.95	292.24	-1.37	-58.32
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCOC1	REAL250004991141	0	37	0.0	-59.63	295.50	-1.15	-60.78
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991142	0	31	0.0	-49.13	265.12	-1.53	-50.66
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991143	0	29	-1.0	-43.51	282.74	-1.13	-44.64
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)OC(C[NH3+])=C1	REAL250004991144	0	33	0.0	-81.23	295.69	-0.84	-82.07
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)OC(CN)=C1	REAL250004991144	1	32	-1.0	-52.07	292.22	-1.24	-53.31
COCC1(C(=O)[N-]S(=O)(=O)CCCF)C[NH2+]CCO1	REAL250004991145	0	38	0.0	-49.45	315.57	-2.05	-51.50
COCC1(C(=O)[N-]S(=O)(=O)CCCF)CNCCO1	REAL250004991145	1	37	-1.0	-48.72	312.49	-3.40	-52.12
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991146	0	33	0.0	-47.03	289.95	-1.40	-48.43
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CCCF	REAL250004991147	0	36	0.0	-53.99	310.95	1.61	-52.38
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)CCCF	REAL250004991148	0	37	0.0	-59.76	308.95	1.38	-58.38
CC([NH3+])C1(C(=O)[N-]S(=O)(=O)CCCF)CCOCC1	REAL250004991149	0	40	0.0	-59.57	304.39	-0.37	-59.94
NCC1=C(C(=O)[N-]S(=O)(=O)CCCF)N=CO1	REAL250004991150	0	28	-1.0	-50.75	265.24	-5.44	-56.19
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CCCF)N=CO1	REAL250004991150	1	29	0.0	-56.35	268.71	-5.05	-61.40
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1(F)F	REAL250004991151	0	30	0.0	-58.79	273.72	-1.18	-59.97
O=C([N-]S(=O)(=O)CCCF)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004991152	0	37	0.0	-58.04	298.68	1.05	-56.99
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991153	0	37	0.0	-55.08	312.68	1.34	-53.74
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991154	0	39	0.0	-69.00	304.63	0.28	-68.72
CN1N=CC(N)=C1CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991155	0	35	-1.0	-47.36	313.41	-0.75	-48.11
O=C([N-]S(=O)(=O)CCCF)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004991156	0	31	0.0	-45.59	262.59	-0.16	-45.75
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991157	0	36	0.0	-54.02	298.43	0.67	-53.35
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004991158	0	36	0.0	-90.05	320.15	-0.96	-91.01
O=C([N-]S(=O)(=O)CCCF)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004991159	0	34	0.0	-36.32	274.04	1.35	-34.97
O=C([N-]S(=O)(=O)CCCF)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004991160	0	34	0.0	-60.23	277.40	0.21	-60.02
O=C([N-]S(=O)(=O)CCCF)[C@]12C[C@H]1CCC[NH2+]2	REAL250004991161	0	34	0.0	-49.59	283.81	0.91	-48.68
[NH3+]CCC1=NC(C(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004991162	0	32	0.0	-86.75	302.63	-1.95	-88.70
O=C([N-]S(=O)(=O)CCCF)C1CC[NH2+]CC1	REAL250004991163	0	33	0.0	-66.39	276.95	0.13	-66.26
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004991164	0	29	-1.0	-54.36	269.14	0.25	-54.11
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004991165	0	29	-1.0	-54.94	269.02	0.27	-54.67
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004991166	0	33	0.0	-87.36	294.86	0.42	-86.94
O=C([N-]S(=O)(=O)CCCF)C1CCC[NH2+]C1	REAL250004991167	0	33	0.0	-62.35	276.81	0.09	-62.26
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991168	0	35	-1.0	-48.82	310.20	0.79	-48.03
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991169	0	34	-1.0	-48.60	289.42	-0.95	-49.55
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991169	1	35	0.0	-44.97	292.52	-0.63	-45.60
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991170	0	29	-1.0	-48.19	268.52	-6.08	-54.27
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991171	0	29	-1.0	-50.22	264.42	0.55	-49.67
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991172	0	38	0.0	-42.88	309.60	1.43	-41.45
N[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004991173	0	32	-1.0	-50.13	288.75	0.03	-50.10
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991174	0	38	0.0	-76.02	321.85	0.47	-75.55
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991175	0	34	-1.0	-45.28	283.37	-0.76	-46.04
NC1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004991176	0	32	-1.0	-50.83	273.74	-1.00	-51.83
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004991176	1	33	0.0	-53.84	277.76	-0.81	-54.65
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004991177	0	36	0.0	-41.41	309.62	1.20	-40.21
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004991178	0	33	0.0	-76.93	294.87	0.41	-76.52
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991179	0	35	0.0	-73.66	300.35	-0.31	-73.97
CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1N	REAL250004991180	0	32	-1.0	-54.98	286.91	1.02	-53.96
CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=C1N	REAL250004991181	0	32	-1.0	-56.04	286.80	1.04	-55.00
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004991182	0	32	-1.0	-50.41	291.52	0.85	-49.56
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004991183	0	32	-1.0	-50.50	291.53	0.84	-49.66
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CCCF	REAL250004991184	0	36	0.0	-63.76	294.60	0.82	-62.94
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004991185	0	31	0.0	-43.32	268.09	0.18	-43.14
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2NCCC2=C1	REAL250004991186	0	33	-1.0	-55.59	294.02	1.58	-54.01
CC(N)(C(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250004991187	0	32	-1.0	-47.40	277.53	-0.61	-48.01
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250004991187	1	33	0.0	-51.58	278.43	-0.33	-51.91
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991188	0	34	-1.0	-46.91	289.62	-0.81	-47.72
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991188	1	35	0.0	-50.09	290.81	-0.51	-50.60
O=C([N-]S(=O)(=O)CCCF)C1CC12CC[NH2+]CC2	REAL250004991189	0	37	0.0	-65.75	303.77	1.45	-64.30
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991190	0	30	0.0	-66.23	273.27	-4.81	-71.04
NCC(=O)NCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991190	1	29	-1.0	-45.76	269.97	-5.22	-50.98
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CCCF	REAL250004991191	0	35	0.0	-63.40	290.35	-2.02	-65.42
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCCF	REAL250004991192	0	33	0.0	-42.52	289.40	1.06	-41.46
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991193	0	36	0.0	-60.02	291.04	-0.42	-60.44
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCCF	REAL250004991194	0	33	0.0	-52.82	289.27	0.77	-52.05
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)CCCF	REAL250004991195	0	32	-1.0	-46.06	289.32	1.27	-44.79
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991196	0	35	0.0	-52.95	296.45	0.59	-52.36
COC1(C(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]CC1	REAL250004991197	0	37	0.0	-52.35	295.83	-1.10	-53.45
O=C([N-]S(=O)(=O)CCCF)[C@H]1CCCC[NH2+]1	REAL250004991198	0	33	0.0	-40.90	276.92	0.40	-40.50
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991199	0	32	-1.0	-49.32	295.52	-0.99	-50.31
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991199	1	33	0.0	-48.75	298.61	-0.66	-49.41
N[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004991200	0	32	-1.0	-47.71	288.78	0.02	-47.69
O=C([N-]S(=O)(=O)CCCF)[C@@H]1CCCC[NH2+]1	REAL250004991201	0	33	0.0	-40.92	276.92	0.39	-40.53
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991202	0	32	-1.0	-49.32	295.52	-0.99	-50.31
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991202	1	33	0.0	-48.75	298.60	-0.66	-49.41
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991203	0	34	-1.0	-48.40	284.89	-0.63	-49.03
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991203	1	35	0.0	-45.58	287.99	-0.31	-45.89
O=C([N-]S(=O)(=O)CCCF)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004991204	0	31	0.0	-71.26	270.84	0.17	-71.09
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991205	0	33	0.0	-39.88	278.47	0.43	-39.45
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991206	0	39	0.0	-69.10	316.87	1.53	-67.57
O=C([N-]S(=O)(=O)CCCF)C1C[NH2+]CCO1	REAL250004991207	0	31	0.0	-65.51	269.01	-1.18	-66.69
O=C([N-]S(=O)(=O)CCCF)C1CNCCO1	REAL250004991207	1	30	-1.0	-51.54	265.83	-2.54	-54.08
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991208	0	35	-1.0	-45.95	312.52	0.81	-45.14
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)CCCF	REAL250004991209	0	39	0.0	-71.42	317.04	1.56	-69.86
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991210	0	37	0.0	-70.92	311.16	0.46	-70.46
O=C([N-]S(=O)(=O)CCCF)C1CSCN1	REAL250004991211	0	27	-1.0	-43.63	256.52	-2.04	-45.67
O=C([N-]S(=O)(=O)CCCF)C1CSC[NH2+]1	REAL250004991211	1	28	0.0	-41.95	259.81	-0.64	-42.59
COCCC(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991212	0	32	-1.0	-46.05	286.41	-3.13	-49.18
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991212	1	33	0.0	-47.87	287.54	-2.82	-50.69
CCCCC(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991213	0	34	-1.0	-48.46	293.78	-0.67	-49.13
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991213	1	35	0.0	-45.63	296.87	-0.34	-45.97
NC(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004991214	0	32	-1.0	-47.69	288.76	0.02	-47.67
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991215	0	36	0.0	-50.64	294.54	0.80	-49.84
[NH3+]CC(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=CC=C1	REAL250004991216	0	36	0.0	-61.01	310.89	0.84	-60.17
CC1(C(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]CC1	REAL250004991217	0	36	0.0	-54.62	290.66	0.48	-54.14
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCC[NH2+]C1	REAL250004991218	0	36	0.0	-44.13	290.64	0.72	-43.41
CC1(C(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]C1	REAL250004991219	0	33	0.0	-56.33	277.48	-0.16	-56.49
CCC1(C(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]C1	REAL250004991220	0	36	0.0	-51.28	292.07	1.12	-50.16
NC1=CC=C(Cl)C(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004991221	0	29	-1.0	-53.64	281.66	0.73	-52.91
NC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=C1F	REAL250004991222	0	29	-1.0	-48.81	274.58	0.36	-48.45
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991223	0	36	0.0	-77.71	297.55	-0.22	-77.93
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991224	0	36	0.0	-59.99	291.03	-0.42	-60.41
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991225	0	35	0.0	-42.28	288.11	-0.53	-42.81
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004991226	0	28	-1.0	-51.69	264.00	-0.65	-52.34
O=C([N-]S(=O)(=O)CCCF)C1COCCN1	REAL250004991227	0	30	-1.0	-47.31	265.81	-3.34	-50.65
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCC[NH2+]1	REAL250004991228	0	33	0.0	-48.70	276.95	0.30	-48.40
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991229	0	34	0.0	-40.93	285.98	-1.30	-42.23
O=C(CC1COCCN1)[N-]S(=O)(=O)CCCF	REAL250004991229	1	33	-1.0	-50.41	285.41	-2.40	-52.81
O=C([N-]S(=O)(=O)CCCF)[C@@H]1COCCN1	REAL250004991230	0	30	-1.0	-46.78	265.10	-3.39	-50.17
NC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004991231	0	25	-1.0	-52.09	255.44	-1.59	-53.68
NCC1=NC(C(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004991232	0	28	-1.0	-53.59	277.65	-3.09	-56.68
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004991232	1	29	0.0	-81.43	281.12	-2.70	-84.13
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991233	0	35	0.0	-63.72	291.81	-0.67	-64.39
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)CCCF	REAL250004991234	0	28	-1.0	-47.20	273.49	-1.40	-48.60
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)SC(N)=N1	REAL250004991235	0	28	-1.0	-51.55	272.51	-1.02	-52.57
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991236	0	36	0.0	-44.11	316.20	0.18	-43.93
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C(Cl)=C1	REAL250004991237	0	29	-1.0	-54.22	281.53	0.73	-53.49
C=CCC1(C(=O)[N-]S(=O)(=O)CCCF)CCC[NH2+]1	REAL250004991238	0	37	0.0	-46.31	306.78	1.90	-44.41
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCCF)CCCCC1	REAL250004991239	0	42	0.0	-51.77	317.04	0.84	-50.93
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)CCCF	REAL250004991240	0	33	-1.0	-58.75	292.19	-2.51	-61.26
O=C([N-]S(=O)(=O)CCCF)C1CCCCC[NH2+]1	REAL250004991241	0	36	0.0	-39.74	288.85	0.79	-38.95
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C(O)=C1	REAL250004991242	0	30	-1.0	-56.56	277.78	-1.36	-57.92
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004991243	0	30	0.0	-81.08	277.80	-1.48	-82.56
NCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004991243	1	29	-1.0	-53.31	274.34	-1.89	-55.20
O=C([N-]S(=O)(=O)CCCF)C12CCC(CC1)[NH2+]2	REAL250004991244	0	34	0.0	-46.10	281.99	0.42	-45.68
O=C([N-]S(=O)(=O)CCCF)C1(F)CC[NH2+]C1	REAL250004991245	0	30	0.0	-57.36	264.87	-0.62	-57.98
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991246	0	35	0.0	-62.27	289.91	-2.33	-64.60
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)CCCF	REAL250004991247	0	37	0.0	-43.38	313.80	-0.15	-43.53
CC(C)[C@H]([NH3+])C(=O)NCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991248	0	39	0.0	-62.94	327.71	-2.26	-65.20
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250004991249	0	33	0.0	-41.36	278.76	-0.10	-41.46
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991250	0	29	-1.0	-44.89	270.20	0.62	-44.27
NC(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991251	0	41	-1.0	-48.92	330.02	1.20	-47.72
[NH3+]C(CC1CCCCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991251	1	42	0.0	-45.30	334.15	1.27	-44.03
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991252	0	35	-1.0	-49.42	301.62	1.05	-48.37
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004991253	0	35	-1.0	-50.51	310.18	0.70	-49.81
O=C([N-]S(=O)(=O)CCCF)C1C[NH2+]CC12CC2	REAL250004991254	0	34	0.0	-59.87	288.89	0.49	-59.38
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991255	0	28	-1.0	-47.44	261.54	-1.83	-49.27
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991256	0	35	0.0	-68.93	282.30	-0.75	-69.68
O=C([N-]S(=O)(=O)CCCF)C1CC12CC[NH2+]C2	REAL250004991257	0	34	0.0	-60.27	290.91	0.69	-59.58
NC1=NC=C(CCC(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004991258	0	31	-1.0	-48.60	297.88	-0.04	-48.64
O=C([N-]S(=O)(=O)CCCF)C1C[NH2+]CCC1(F)F	REAL250004991259	0	33	0.0	-72.67	286.02	0.19	-72.48
O=C([N-]S(=O)(=O)CCCF)C1([NH2+]C2CC2)CCC1	REAL250004991260	0	37	0.0	-48.28	310.90	1.77	-46.51
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004991261	0	31	0.0	-70.29	285.20	-2.37	-72.66
NCC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004991261	1	30	-1.0	-46.39	281.74	-2.77	-49.16
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991262	0	29	-1.0	-48.70	269.32	-0.78	-49.48
CN1N=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1N	REAL250004991263	0	29	-1.0	-57.96	272.51	-1.30	-59.26
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991264	0	32	-1.0	-53.00	285.15	0.87	-52.13
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991265	0	41	0.0	-40.15	324.23	1.79	-38.36
CNC(C(=O)[N-]S(=O)(=O)CCCF)C1=CN(C)N=C1	REAL250004991266	0	35	-1.0	-52.56	315.60	-1.40	-53.96
C[NH2+]C(C(=O)[N-]S(=O)(=O)CCCF)C1=CN(C)N=C1	REAL250004991266	1	36	0.0	-46.13	314.76	-0.16	-46.29
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991267	0	37	0.0	-56.10	310.69	-0.90	-57.00
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991268	0	37	-1.0	-45.38	309.67	-0.26	-45.64
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991268	1	38	0.0	-44.93	310.75	0.04	-44.89
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991269	0	35	0.0	-41.82	297.01	0.94	-40.88
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991270	0	33	-1.0	-50.18	303.10	-2.09	-52.27
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004991271	0	33	0.0	-50.26	275.48	0.38	-49.88
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991272	0	35	0.0	-40.78	296.11	0.78	-40.00
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991273	0	33	0.0	-39.11	284.60	0.74	-38.37
NC(C(=O)[N-]S(=O)(=O)CCCF)C1=CSC=N1	REAL250004991274	0	28	-1.0	-54.15	276.40	-3.07	-57.22
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CCCF	REAL250004991275	0	34	0.0	-69.74	288.89	-0.61	-70.35
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991276	0	36	0.0	-57.55	293.30	0.68	-56.87
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004991277	0	32	0.0	-84.93	294.42	-3.18	-88.11
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991278	0	33	0.0	-64.78	278.37	0.12	-64.66
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[NH2+]CCO1	REAL250004991279	0	31	0.0	-65.54	269.00	-1.18	-66.72
O=C([N-]S(=O)(=O)CCCF)[C@@H]1CNCCO1	REAL250004991279	1	30	-1.0	-51.76	265.82	-2.54	-54.30
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004991280	0	28	-1.0	-55.74	265.05	-0.76	-56.50
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004991281	0	33	0.0	-43.94	276.60	-0.80	-44.74
CC1(C(=O)[N-]S(=O)(=O)CCCF)C[NH2+]CCO1	REAL250004991282	0	34	0.0	-45.68	283.01	-1.43	-47.11
CC1(C(=O)[N-]S(=O)(=O)CCCF)CNCCO1	REAL250004991282	1	33	-1.0	-45.89	279.94	-2.78	-48.67
O=C([N-]S(=O)(=O)CCCF)C1CNC2=CC=CC=C21	REAL250004991283	0	33	-1.0	-51.36	293.47	1.26	-50.10
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991284	0	32	-1.0	-48.42	283.84	-0.71	-49.13
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991284	1	33	0.0	-45.35	285.31	-0.33	-45.68
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991285	0	36	0.0	-66.09	300.80	0.90	-65.19
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2C[NH2+]CC2=C1	REAL250004991286	0	34	0.0	-81.93	297.95	1.70	-80.23
NC1=CN=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004991287	0	27	-1.0	-54.10	259.76	-2.63	-56.73
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991288	0	35	-1.0	-44.92	308.55	-0.08	-45.00
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991288	1	36	0.0	-46.17	309.68	0.22	-45.95
O=C([N-]S(=O)(=O)CCCF)[C@H]1C[NH2+]CCO1	REAL250004991289	0	31	0.0	-65.51	269.01	-1.18	-66.69
O=C([N-]S(=O)(=O)CCCF)[C@H]1CNCCO1	REAL250004991289	1	30	-1.0	-51.77	265.82	-2.54	-54.31
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991290	0	38	0.0	-40.93	301.52	-0.05	-40.98
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004991291	0	36	0.0	-57.26	290.58	0.58	-56.68
NC(C(=O)[N-]S(=O)(=O)CCCF)C1CCC1	REAL250004991292	0	32	-1.0	-45.70	279.03	-0.91	-46.61
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CCC1	REAL250004991292	1	33	0.0	-46.25	281.77	-0.54	-46.79
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991293	0	32	-1.0	-48.76	288.14	0.94	-47.82
O=C(COCC1CCC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991294	0	40	0.0	-62.34	332.48	1.16	-61.18
O=C([N-]S(=O)(=O)CCCF)C1=CC=C2CCNC2=C1	REAL250004991295	0	33	-1.0	-55.89	294.03	1.57	-54.32
CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCC[NH2+]1	REAL250004991296	0	36	0.0	-50.31	289.70	0.89	-49.42
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)N=C1	REAL250004991297	0	28	-1.0	-57.19	264.91	-1.63	-58.82
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991298	0	33	0.0	-43.59	286.37	0.45	-43.14
O=C([N-]S(=O)(=O)CCCF)C1CCC[NH2+]CC1	REAL250004991299	0	36	0.0	-70.70	288.26	0.58	-70.12
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991300	0	36	0.0	-41.67	298.24	0.92	-40.75
O=C([N-]S(=O)(=O)CCCF)C1CCCC[NH2+]C1	REAL250004991301	0	36	0.0	-55.40	287.96	0.66	-54.74
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=N1	REAL250004991302	0	32	0.0	-68.99	290.20	-1.42	-70.41
NCC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=N1	REAL250004991302	1	31	-1.0	-50.60	286.74	-1.82	-52.42
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991303	0	35	0.0	-66.74	300.60	0.79	-65.95
[NH3+]CCCN1C=C(C(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250004991304	0	35	0.0	-84.35	315.92	-2.42	-86.77
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004991305	0	36	0.0	-86.25	312.55	1.15	-85.10
O=C([N-]S(=O)(=O)CCCF)C1=CC=CC2=C1CCN2	REAL250004991306	0	33	-1.0	-54.35	291.98	1.51	-52.84
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCF)N=C1	REAL250004991307	0	31	-1.0	-56.28	285.01	-0.78	-57.06
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004991308	0	32	-1.0	-54.58	289.05	1.17	-53.41
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991309	0	37	-1.0	-45.27	313.30	-0.13	-45.40
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991309	1	38	0.0	-45.90	314.43	0.18	-45.72
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991310	0	36	0.0	-56.89	293.64	-0.38	-57.27
O=C([N-]S(=O)(=O)CCCF)C1CC2CCC1[NH2+]C2	REAL250004991311	0	37	0.0	-61.69	293.24	0.94	-60.75
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991312	0	38	0.0	-40.92	301.52	-0.06	-40.98
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991313	0	39	0.0	-39.77	318.58	1.44	-38.33
O=C([N-]S(=O)(=O)CCCF)[C@@H]1CSCN1	REAL250004991314	0	27	-1.0	-43.01	255.33	-2.00	-45.01
O=C([N-]S(=O)(=O)CCCF)[C@@H]1CSC[NH2+]1	REAL250004991314	1	28	0.0	-40.81	260.02	-0.60	-41.41
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991315	0	33	0.0	-44.49	273.86	0.17	-44.32
O=C([N-]S(=O)(=O)CCCF)C1(C2CC[NH2+]CC2)CC1	REAL250004991316	0	40	0.0	-58.62	322.46	2.20	-56.42
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991317	0	29	-1.0	-48.20	268.52	-6.08	-54.28
CC1CCC(N)(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991318	0	35	-1.0	-48.35	294.46	-0.38	-48.73
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991318	1	36	0.0	-53.86	297.63	-0.14	-54.00
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991319	0	38	-1.0	-48.14	305.37	0.33	-47.81
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991319	1	39	0.0	-52.57	306.31	0.52	-52.05
O=C([N-]S(=O)(=O)CCCF)C1NOC2CCCC21	REAL250004991320	0	34	-1.0	-48.66	285.84	-0.64	-49.30
NC(C(=O)[N-]S(=O)(=O)CCCF)C1CCOC1	REAL250004991321	0	33	-1.0	-43.74	286.85	-2.80	-46.54
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CCOC1	REAL250004991321	1	34	0.0	-46.33	288.59	-2.48	-48.81
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991322	0	38	0.0	-42.22	306.13	0.10	-42.12
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991323	0	39	0.0	-58.88	317.10	1.81	-57.07
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004991324	0	36	0.0	-89.63	316.37	1.21	-88.42
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991325	0	34	-1.0	-53.47	306.24	-1.41	-54.88
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991325	1	35	0.0	-55.49	309.33	-1.08	-56.57
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991326	0	31	-1.0	-45.38	286.30	-2.14	-47.52
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250004991327	0	39	0.0	-64.62	316.73	0.64	-63.98
O=C([N-]S(=O)(=O)CCCF)C1NCCC2=C1C=CO2	REAL250004991328	0	33	-1.0	-53.36	293.75	-0.67	-54.03
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991329	0	31	0.0	-41.12	265.12	-3.28	-44.40
O=C([N-]S(=O)(=O)CCCF)C1C2NCCOC21	REAL250004991330	0	31	-1.0	-47.92	265.12	-2.69	-50.61
O=C([N-]S(=O)(=O)CCCF)C1C2[NH2+]CCOC21	REAL250004991330	1	32	0.0	-43.75	265.07	-1.26	-45.01
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991331	0	33	0.0	-41.36	285.91	-2.72	-44.08
O=C([N-]S(=O)(=O)CCCF)C1C2CCC[NH2+]C21	REAL250004991332	0	34	0.0	-60.02	285.69	0.87	-59.15
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991333	0	35	0.0	-44.58	304.61	-1.00	-45.58
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991334	0	35	-1.0	-50.13	289.83	-0.52	-50.65
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991334	1	36	0.0	-54.62	291.94	-0.22	-54.84
CC1=NSC(C(=O)[N-]S(=O)(=O)CCCF)=C1N	REAL250004991335	0	28	-1.0	-48.25	270.79	-1.36	-49.61
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991336	0	36	0.0	-60.24	293.34	0.30	-59.94
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991337	0	32	0.0	-44.51	285.69	-2.96	-47.47
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991337	1	31	-1.0	-46.51	282.22	-3.36	-49.87
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991338	0	39	0.0	-62.56	301.95	0.84	-61.72
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004991339	0	32	0.0	-76.16	289.89	-1.39	-77.55
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991340	0	28	-1.0	-43.77	266.70	-1.73	-45.50
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)SC(CN)=N1	REAL250004991341	0	31	-1.0	-49.52	295.10	-2.29	-51.81
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)SC(C[NH3+])=N1	REAL250004991341	1	32	0.0	-78.58	298.56	-1.88	-80.46
[NH3+]CC(C(=O)[N-]S(=O)(=O)CCCF)C1CCOC1	REAL250004991342	0	37	0.0	-57.39	303.57	-1.42	-58.81
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991343	0	39	0.0	-58.89	317.10	1.81	-57.08
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991344	0	38	-1.0	-45.87	306.23	-0.10	-45.97
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991344	1	39	0.0	-53.71	315.49	0.28	-53.43
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CCCF)(C1)CO2	REAL250004991345	0	35	0.0	-75.02	301.25	-2.13	-77.15
COC1CC(N)(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991346	0	33	-1.0	-45.25	289.61	-2.67	-47.92
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991346	1	34	0.0	-57.56	293.00	-2.38	-59.94
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991347	0	39	0.0	-58.61	304.74	0.24	-58.37
O=C([N-]S(=O)(=O)CCCF)C(F)C1CCC[NH2+]CC1	REAL250004991348	0	39	0.0	-72.95	314.59	1.15	-71.80
[NH3+]CC(CC(=O)[N-]S(=O)(=O)CCCF)C1CCC1	REAL250004991349	0	39	0.0	-53.73	314.91	0.74	-52.99
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004991350	0	33	0.0	-63.94	289.67	0.17	-63.77
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991351	0	34	0.0	-76.68	289.64	-1.52	-78.20
O=C([N-]S(=O)(=O)CCCF)C1=C2C[NH2+]CCN2C=N1	REAL250004991352	0	34	0.0	-74.43	295.23	0.68	-73.75
O=C([N-]S(=O)(=O)CCCF)C1=C2CNCCN2C=N1	REAL250004991352	1	33	-1.0	-59.57	292.12	-0.67	-60.24
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991353	0	34	-1.0	-51.92	302.87	-0.34	-52.26
O=C([N-]S(=O)(=O)CCCF)C1C[NH2+]CC12CCC2	REAL250004991354	0	37	0.0	-60.51	302.26	0.96	-59.55
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991355	0	36	0.0	-60.28	301.39	1.04	-59.24
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCCF)CCOCC1	REAL250004991356	0	40	0.0	-67.80	317.74	-1.46	-69.26
[NH3+][C@H]1CC[C@H](OCC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991357	0	40	0.0	-82.15	331.86	0.11	-82.04
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991358	0	34	-1.0	-45.21	295.73	-0.64	-45.85
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991358	1	35	0.0	-45.65	296.87	-0.34	-45.99
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991359	0	34	-1.0	-47.99	305.14	-0.99	-48.98
NC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=CC=N1	REAL250004991360	0	28	-1.0	-50.54	264.38	-0.64	-51.18
NC(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991361	0	39	-1.0	-45.34	325.45	0.92	-44.42
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991361	1	40	0.0	-45.07	326.50	1.21	-43.86
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCCF)CCOC1	REAL250004991362	0	37	0.0	-69.98	305.96	-2.02	-72.00
C[C@@]1(CCC(=O)[N-]S(=O)(=O)CCCF)CCC[NH2+]1	REAL250004991363	0	39	0.0	-57.75	315.92	1.30	-56.45
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCF)CC(OC)C1	REAL250004991364	0	37	0.0	-54.40	308.87	-0.64	-55.04
CC1(C)COCCC1(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991365	0	39	-1.0	-50.04	307.57	-1.48	-51.52
CC1(C)COCCC1([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991365	1	40	0.0	-50.59	305.85	-1.23	-51.82
N[C@]1(C(=O)[N-]S(=O)(=O)CCCF)CC[C@H](O)C1	REAL250004991366	0	33	-1.0	-51.36	284.96	-4.38	-55.74
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CCCF)CC[C@H](O)C1	REAL250004991366	1	34	0.0	-52.60	286.88	-4.19	-56.79
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CCCF)[NH2+]C1	REAL250004991367	0	39	0.0	-39.65	311.23	1.49	-38.16
CC1(C(N)C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991368	0	32	-1.0	-49.22	279.85	-1.16	-50.38
O=C([N-]S(=O)(=O)CCCF)C12COC(C[NH2+]1)C2	REAL250004991369	0	32	0.0	-48.03	275.35	-2.04	-50.07
O=C([N-]S(=O)(=O)CCCF)C12COC(CN1)C2	REAL250004991369	1	31	-1.0	-48.39	271.82	-3.24	-51.63
O=C([N-]S(=O)(=O)CCCF)C1C[NH2+]CCC12CCC2	REAL250004991370	0	40	0.0	-61.28	309.80	1.62	-59.66
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991371	0	33	0.0	-67.25	278.60	-0.88	-68.13
N[C@@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991372	0	41	-1.0	-48.80	331.58	0.96	-47.84
[NH3+][C@@H](CC1CCCCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991372	1	42	0.0	-45.36	334.15	1.27	-44.09
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991373	0	31	-1.0	-48.06	284.48	-0.19	-48.25
O=C([N-]S(=O)(=O)CCCF)C1=CCC[NH2+]C1	REAL250004991374	0	31	0.0	-66.98	268.26	0.15	-66.83
O=C([N-]S(=O)(=O)CCCF)C1C[NH2+]CC2=CNN=C21	REAL250004991375	0	34	0.0	-66.06	294.21	-1.28	-67.34
O=C([N-]S(=O)(=O)CCCF)C1CNCC2=CNN=C21	REAL250004991375	1	33	-1.0	-54.75	291.06	-2.66	-57.41
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)CCCF	REAL250004991376	0	37	0.0	-81.78	299.50	0.10	-81.68
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCCF)CC1CCCC1	REAL250004991377	0	42	0.0	-43.22	335.31	1.55	-41.67
O=C([N-]S(=O)(=O)CCCF)[C@H]1CCC[NH2+]C1	REAL250004991378	0	33	0.0	-58.09	276.96	0.08	-58.01
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CCCF)SC=C1	REAL250004991379	0	30	0.0	-45.99	279.84	-0.62	-46.61
NC(CC1CCCCO1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991380	0	39	-1.0	-46.88	325.92	-0.66	-47.54
[NH3+]C(CC1CCCCO1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991380	1	40	0.0	-39.92	326.30	-0.22	-40.14
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991381	0	34	0.0	-69.91	294.41	-0.25	-70.16
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004991382	0	37	0.0	-61.37	307.26	1.35	-60.02
O=C([N-]S(=O)(=O)CCCF)C12CC(C[NH2+]1)CCC2	REAL250004991383	0	37	0.0	-44.71	293.17	1.05	-43.66
CC1=C(C(N)C(=O)[N-]S(=O)(=O)CCCF)C=NN1C	REAL250004991384	0	35	-1.0	-52.85	309.88	-1.77	-54.62
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991385	0	37	0.0	-59.24	301.63	-0.11	-59.35
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CO1	REAL250004991386	0	30	0.0	-52.42	274.20	-1.59	-54.01
NCC1=C(C(=O)[N-]S(=O)(=O)CCCF)C=CO1	REAL250004991386	1	29	-1.0	-53.54	270.75	-2.00	-55.54
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991387	0	40	0.0	-39.19	325.63	2.15	-37.04
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004991388	0	37	0.0	-40.95	301.11	1.35	-39.60
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCCF)C1CCCCC1	REAL250004991389	0	42	0.0	-41.28	326.82	1.44	-39.84
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991390	0	36	0.0	-62.75	297.67	0.71	-62.04
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991391	0	39	0.0	-72.23	308.75	0.64	-71.59
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991392	0	37	0.0	-39.20	310.24	1.65	-37.55
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991393	0	30	-1.0	-46.53	275.63	0.35	-46.18
NC(C(=O)[N-]S(=O)(=O)CCCF)C1CC(F)(F)C1	REAL250004991394	0	32	-1.0	-43.68	293.41	-0.80	-44.48
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CC(F)(F)C1	REAL250004991394	1	33	0.0	-52.03	289.35	-0.34	-52.37
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991395	0	33	-1.0	-47.45	289.41	-2.68	-50.13
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991395	1	34	0.0	-50.75	292.51	-2.41	-53.16
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1=CC[NH2+]CC1	REAL250004991396	0	40	0.0	-60.89	320.46	1.66	-59.23
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991397	0	35	-1.0	-48.89	311.33	-1.42	-50.31
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991398	0	36	-1.0	-45.09	304.96	-1.78	-46.87
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991398	1	37	0.0	-47.50	306.39	-1.67	-49.17
COC(=O)[C@@]1(N)C[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991399	0	35	-1.0	-44.10	306.74	-1.01	-45.11
COC(=O)[C@@]1([NH3+])C[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991399	1	36	0.0	-63.33	314.05	-0.92	-64.25
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991400	0	36	0.0	-42.95	287.09	0.84	-42.11
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCCF)CCSC1	REAL250004991401	0	34	0.0	-40.27	291.98	-0.35	-40.62
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991402	0	36	0.0	-62.69	297.66	0.71	-61.98
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991403	0	30	0.0	-74.97	280.38	-1.30	-76.27
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250004991404	0	33	0.0	-41.35	278.76	-0.10	-41.45
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250004991405	0	33	0.0	-41.34	279.26	-0.11	-41.45
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991406	0	33	0.0	-40.87	284.41	0.43	-40.44
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CCCF)C[NH2+]C1	REAL250004991407	0	34	0.0	-60.11	291.59	0.05	-60.06
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991408	0	39	0.0	-60.93	312.53	1.08	-59.85
C=CC1(CC(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]CC1	REAL250004991409	0	40	0.0	-66.37	311.63	1.31	-65.06
O=C([N-]S(=O)(=O)CCCF)C1CC2(CCCC2)C[NH2+]1	REAL250004991410	0	40	0.0	-42.44	319.85	1.74	-40.70
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)C[NH2+]1	REAL250004991411	0	36	0.0	-42.85	291.76	0.92	-41.93
O=C(C[NH2+]CCC(F)(F)F)[N-]S(=O)(=O)CCCF	REAL250004991412	0	32	0.0	-46.93	297.36	0.63	-46.30
O=C(CNCCC(F)(F)F)[N-]S(=O)(=O)CCCF	REAL250004991412	1	31	-1.0	-45.51	294.36	-0.72	-46.23
O=C([N-]S(=O)(=O)CCCF)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004991413	0	40	0.0	-43.78	318.90	1.74	-42.04
O=C([N-]S(=O)(=O)CCCF)C1CCC2(CCC2)C[NH2+]1	REAL250004991414	0	40	0.0	-40.20	321.63	2.03	-38.17
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CCCF)OC=C1	REAL250004991415	0	30	0.0	-49.65	272.58	-1.65	-51.30
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004991416	0	40	0.0	-65.22	331.79	2.19	-63.03
NC(C(=O)[N-]S(=O)(=O)CCCF)C1CC2CCC1C2	REAL250004991417	0	39	-1.0	-46.43	314.08	0.93	-45.50
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CC2CCC1C2	REAL250004991417	1	40	0.0	-47.20	315.54	1.12	-46.08
CC1CCC(C(=O)[N-]S(=O)(=O)CCCF)[NH2+]C1	REAL250004991418	0	36	0.0	-40.57	298.24	0.89	-39.68
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991419	0	32	0.0	-52.84	290.08	-1.70	-54.54
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991419	1	31	-1.0	-47.65	286.88	-2.06	-49.71
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991420	0	34	-1.0	-46.93	282.38	-1.01	-47.94
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991420	1	35	0.0	-50.32	283.57	-0.71	-51.03
O=C([N-]S(=O)(=O)CCCF)C1CC2(CCC2)C[NH2+]1	REAL250004991421	0	37	0.0	-41.95	305.93	1.27	-40.68
O=C([N-]S(=O)(=O)CCCF)C1(CF)CC[NH2+]C1	REAL250004991422	0	33	0.0	-53.69	282.72	0.19	-53.50
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)[NH2+]C1	REAL250004991423	0	36	0.0	-45.71	290.71	0.67	-45.04
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991424	0	40	0.0	-56.89	313.17	1.56	-55.33
NC1(C(=O)[N-]S(=O)(=O)CCCF)CC(C(F)F)C1	REAL250004991425	0	32	-1.0	-54.04	288.03	-0.76	-54.80
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CC(C(F)F)C1	REAL250004991425	1	33	0.0	-51.51	291.04	-0.53	-52.04
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991426	0	33	0.0	-67.80	290.61	-2.48	-70.28
COC(=O)CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991427	0	38	0.0	-48.38	326.92	-0.24	-48.62
O=C([N-]S(=O)(=O)CCCF)C1[NH2+]CCC12CC2	REAL250004991428	0	34	0.0	-43.97	286.83	0.96	-43.01
O=C([N-]S(=O)(=O)CCCF)C1(C2=CC[NH2+]CC2)CC1	REAL250004991429	0	38	0.0	-72.20	320.31	1.98	-70.22
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991430	0	39	0.0	-81.95	315.82	0.54	-81.41
NC1(C(=O)[N-]S(=O)(=O)CCCF)CCCCCC1	REAL250004991431	0	38	-1.0	-47.81	298.04	0.78	-47.03
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CCCCCC1	REAL250004991431	1	39	0.0	-50.78	292.10	0.54	-50.24
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1CC[NH2+]CC1	REAL250004991432	0	42	0.0	-52.51	322.73	1.62	-50.89
O=C([N-]S(=O)(=O)CCCF)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004991433	0	37	0.0	-46.15	293.62	1.20	-44.95
NC1=CN(CC(=O)[N-]S(=O)(=O)CCCF)N=C1	REAL250004991434	0	29	-1.0	-54.14	272.28	-1.73	-55.87
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991435	0	34	0.0	-69.33	294.34	-0.22	-69.55
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991436	0	33	0.0	-68.01	286.29	-0.67	-68.68
NC(CC1=CC=CS1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991437	0	32	-1.0	-45.04	303.13	-0.10	-45.14
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991438	0	36	0.0	-72.88	305.13	0.10	-72.78
C#CCC1(C(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]CC1	REAL250004991439	0	38	0.0	-56.34	312.36	2.03	-54.31
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991440	0	33	0.0	-70.01	283.00	-0.75	-70.76
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004991441	0	33	0.0	-54.66	278.18	-0.93	-55.59
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)CCCF)C2	REAL250004991442	0	38	0.0	-75.55	319.37	-1.52	-77.07
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991443	0	31	-1.0	-47.13	286.30	-2.08	-49.21
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991443	1	32	0.0	-39.51	287.02	-1.74	-41.25
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)CCCF	REAL250004991444	0	40	0.0	-59.23	326.45	2.08	-57.15
NC1=CC=C2NC(C(=O)[N-]S(=O)(=O)CCCF)=CC2=C1	REAL250004991445	0	33	-1.0	-52.63	302.53	-0.01	-52.64
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCF)CC12CCC2	REAL250004991446	0	37	0.0	-62.78	315.08	0.51	-62.27
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CCCF)[NH2+]1	REAL250004991447	0	36	0.0	-38.63	297.93	1.09	-37.54
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991448	0	37	0.0	-45.71	293.79	0.77	-44.94
O=C([N-]S(=O)(=O)CCCF)C12CC1CC[NH2+]CC2	REAL250004991449	0	37	0.0	-71.80	297.58	1.81	-69.99
NC(C(=O)[N-]S(=O)(=O)CCCF)C1CCCCO1	REAL250004991450	0	36	-1.0	-49.24	304.43	-1.68	-50.92
O=C([N-]S(=O)(=O)CCCF)C1CC2(C1)CCC[NH2+]2	REAL250004991451	0	37	0.0	-57.53	307.34	1.18	-56.35
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991452	0	35	0.0	-64.48	293.78	-0.33	-64.81
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991453	0	33	0.0	-64.92	284.26	-0.43	-65.35
NC1(C(=O)[N-]S(=O)(=O)CCCF)CCCC2CC21	REAL250004991454	0	36	-1.0	-51.14	297.91	0.24	-50.90
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CCCC2CC21	REAL250004991454	1	37	0.0	-52.31	300.49	0.33	-51.98
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250004991455	0	36	0.0	-77.28	317.25	1.01	-76.27
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991456	0	36	0.0	-68.21	297.54	-0.23	-68.44
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991457	0	32	-1.0	-47.70	283.21	-3.00	-50.70
CN1C=C(CC(N)C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004991458	0	35	-1.0	-48.56	315.88	-1.43	-49.99
CC1(C)C[NH2+]CC(CC(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004991459	0	40	0.0	-72.44	323.89	0.70	-71.74
CC(C(=O)[N-]S(=O)(=O)CCCF)C1CC[NH2+]C1	REAL250004991460	0	36	0.0	-65.79	297.39	0.58	-65.21
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991461	0	36	0.0	-41.81	299.34	0.62	-41.19
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991462	0	36	0.0	-41.72	299.34	0.64	-41.08
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCO1	REAL250004991463	0	34	0.0	-51.04	287.09	-2.10	-53.14
NC1(C(=O)[N-]S(=O)(=O)CCCF)CC=CC1	REAL250004991464	0	30	-1.0	-47.53	266.39	-1.13	-48.66
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CC=CC1	REAL250004991464	1	31	0.0	-52.25	269.82	-0.88	-53.13
O=C([N-]S(=O)(=O)CCCF)C1=NOC2=C1C[NH2+]CC2	REAL250004991465	0	33	0.0	-69.87	291.08	-0.12	-69.99
O=C([N-]S(=O)(=O)CCCF)C1=NOC2=C1CNCC2	REAL250004991465	1	32	-1.0	-53.55	287.99	-1.51	-55.06
CC1(C)[NH2+]CCC1C(F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991466	0	39	0.0	-58.24	315.01	1.06	-57.18
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991467	0	38	0.0	-69.02	305.68	0.25	-68.77
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1CCC[NH2+]1	REAL250004991468	0	39	0.0	-58.59	309.10	1.39	-57.20
O=C([N-]S(=O)(=O)CCCF)C1CC2(CCC2)CC[NH2+]1	REAL250004991469	0	40	0.0	-41.39	321.96	2.00	-39.39
NC(C(=O)[N-]S(=O)(=O)CCCF)C1CCCC1	REAL250004991470	0	35	-1.0	-46.08	292.34	-0.20	-46.28
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CCCC1	REAL250004991470	1	36	0.0	-46.75	296.84	0.18	-46.57
O=C([N-]S(=O)(=O)CCCF)C1(F)C[NH2+]CC12CCC2	REAL250004991471	0	37	0.0	-59.80	306.45	1.01	-58.79
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991472	0	38	-1.0	-45.89	319.50	0.18	-45.71
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991472	1	39	0.0	-46.44	322.04	0.54	-45.90
NC(C(=O)[N-]S(=O)(=O)CCCF)C1CC2(CCC2)C1	REAL250004991473	0	39	-1.0	-46.11	327.91	0.94	-45.17
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CC2(CCC2)C1	REAL250004991473	1	40	0.0	-49.01	324.47	1.39	-47.62
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)CCCF	REAL250004991474	0	40	0.0	-47.03	308.09	0.55	-46.48
CC(N)(C(=O)[N-]S(=O)(=O)CCCF)C(F)(F)F	REAL250004991475	0	28	-1.0	-44.38	266.74	-1.97	-46.35
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCF)CC2(CCC2)C1	REAL250004991476	0	40	0.0	-58.04	327.21	0.93	-57.11
O=C([N-]S(=O)(=O)CCCF)C1(CF)CC[NH2+]CC1	REAL250004991477	0	36	0.0	-49.11	295.45	0.56	-48.55
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)CCCF)(CC1)CC2	REAL250004991478	0	40	0.0	-83.44	317.51	0.48	-82.96
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CCCF)=N1	REAL250004991479	0	29	-1.0	-56.92	270.31	-1.92	-58.84
O=C([N-]S(=O)(=O)CCCF)C1[NH2+]CCC12CCC2	REAL250004991480	0	37	0.0	-44.50	300.74	1.42	-43.08
C[C@@]1(C(=O)[N-]S(=O)(=O)CCCF)CC[C@@H]([NH3+])C1	REAL250004991481	0	36	0.0	-66.59	297.86	-0.37	-66.96
O=C([N-]S(=O)(=O)CCCF)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004991482	0	38	0.0	-71.30	305.11	1.80	-69.50
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991483	0	38	-1.0	-49.49	326.59	-1.43	-50.92
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991483	1	39	0.0	-47.79	329.67	-1.10	-48.89
CCOCCC(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991484	0	35	-1.0	-49.49	306.31	-2.19	-51.68
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991484	1	36	0.0	-47.86	309.40	-1.86	-49.72
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991485	0	36	0.0	-42.60	299.22	0.58	-42.02
NC(CC1CCOCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991486	0	39	-1.0	-47.87	321.04	-1.18	-49.05
[NH3+]C(CC1CCOCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991486	1	40	0.0	-47.87	324.36	-0.89	-48.76
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CCCF)CO1	REAL250004991487	0	34	0.0	-69.19	291.21	-2.47	-71.66
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCF	REAL250004991488	0	33	0.0	-53.42	292.08	0.61	-52.81
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991489	0	36	0.0	-66.40	294.60	0.79	-65.61
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991490	0	37	-1.0	-45.14	305.64	0.06	-45.08
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991490	1	38	0.0	-43.05	303.66	0.09	-42.96
O=C([N-]S(=O)(=O)CCCF)C1CNCC(F)(F)C1	REAL250004991491	0	32	-1.0	-46.60	285.86	-1.06	-47.66
O=C([N-]S(=O)(=O)CCCF)C1CC(F)(F)CC[NH2+]1	REAL250004991492	0	33	0.0	-43.96	288.85	0.43	-43.53
O=C([N-]S(=O)(=O)CCCF)C1CC(F)(F)CCN1	REAL250004991492	1	32	-1.0	-46.14	286.26	-0.81	-46.95
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCF)CC2CCC1C2	REAL250004991493	0	40	0.0	-54.75	312.33	0.49	-54.26
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991494	0	36	0.0	-68.20	297.55	-0.23	-68.43
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991495	0	37	0.0	-75.93	306.68	-1.01	-76.94
O=C([N-]S(=O)(=O)CCCF)C1C[NH2+]CC12CCCC2	REAL250004991496	0	40	0.0	-60.81	315.39	1.35	-59.46
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991497	0	32	-1.0	-48.81	290.34	-2.49	-51.30
O=C([N-]S(=O)(=O)CCCF)C(F)C1CC[NH2+]CC1	REAL250004991498	0	36	0.0	-62.79	298.73	0.85	-61.94
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991499	0	39	0.0	-77.40	307.70	0.23	-77.17
[NH3+]C1CCCN(CC(=O)[N-]S(=O)(=O)CCCF)C1=O	REAL250004991500	0	37	0.0	-71.67	314.83	-1.44	-73.11
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991501	0	35	-1.0	-47.46	304.98	0.37	-47.09
NC1=CN=C(C(=O)[N-]S(=O)(=O)CCCF)C(Cl)=C1	REAL250004991502	0	28	-1.0	-56.40	277.45	-1.16	-57.56
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004991503	0	32	0.0	-82.55	290.80	-1.49	-84.04
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991504	0	40	0.0	-56.40	289.44	0.94	-55.46
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CCCF)C[C@@H]2O1	REAL250004991505	0	38	0.0	-38.40	312.17	-0.27	-38.67
NCC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NO1	REAL250004991506	0	28	-1.0	-52.67	268.83	-2.65	-55.32
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NO1	REAL250004991506	1	29	0.0	-82.78	272.29	-2.25	-85.03
N[C@]1(C(=O)[N-]S(=O)(=O)CCCF)C[C@@H]2CC[C@@H](C2)C1	REAL250004991507	0	39	-1.0	-47.78	303.63	1.49	-46.29
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CCCF)C[C@@H]2CC[C@@H](C2)C1	REAL250004991507	1	40	0.0	-47.96	307.73	1.08	-46.88
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991508	0	33	0.0	-61.34	279.71	-0.95	-62.29
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991509	0	39	0.0	-56.33	313.39	0.65	-55.68
O=C([N-]S(=O)(=O)CCCF)C1(C2CC2)CC[NH2+]C1	REAL250004991510	0	37	0.0	-62.13	299.95	1.48	-60.65
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991511	0	37	0.0	-71.10	303.54	-0.75	-71.85
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)CCCF	REAL250004991512	0	37	0.0	-43.32	289.79	0.42	-42.90
O=C([N-]S(=O)(=O)CCCF)C1CC2(C1)CC[NH2+]CC2	REAL250004991513	0	40	0.0	-74.71	321.67	1.83	-72.88
O=C([N-]S(=O)(=O)CCCF)C1[NH2+]CCC1C1CC1	REAL250004991514	0	37	0.0	-43.61	304.42	2.10	-41.51
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991515	0	32	-1.0	-44.28	289.12	-1.18	-45.46
NC(CC1=CSC=C1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991516	0	32	-1.0	-47.78	300.40	-0.29	-48.07
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCCF)C[C@@H]12	REAL250004991517	0	31	0.0	-68.36	274.47	-0.74	-69.10
NC1(C(=O)[N-]S(=O)(=O)CCCF)CC2CCC(C2)C1	REAL250004991518	0	39	-1.0	-47.72	303.14	1.51	-46.21
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CC2CCC(C2)C1	REAL250004991518	1	40	0.0	-53.38	296.58	0.47	-52.91
N#CC1(C(=O)[N-]S(=O)(=O)CCCF)CCCNC1	REAL250004991519	0	33	-1.0	-44.03	289.73	-1.28	-45.31
N#CC1(C(=O)[N-]S(=O)(=O)CCCF)CCC[NH2+]C1	REAL250004991519	1	34	0.0	-55.26	292.74	0.03	-55.23
NC1=C(F)C=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1F	REAL250004991520	0	29	-1.0	-51.93	278.17	0.44	-51.49
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004991521	0	36	0.0	-69.64	315.39	-0.58	-70.22
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991522	0	37	0.0	-65.18	309.30	-0.90	-66.08
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)CCCF)CO1	REAL250004991523	0	37	0.0	-72.58	310.34	-1.77	-74.35
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991524	0	38	0.0	-42.55	310.11	0.23	-42.32
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004991525	0	34	0.0	-49.31	283.26	-0.68	-49.99
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004991525	1	33	-1.0	-46.61	280.21	-2.01	-48.62
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004991526	0	30	0.0	-69.70	276.54	-3.36	-73.06
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NN1	REAL250004991526	1	30	0.0	-85.49	276.44	-3.35	-88.84
NCC1=NNC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250004991526	1	29	-1.0	-47.18	273.08	-3.76	-50.94
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991527	0	36	0.0	-38.62	294.90	1.10	-37.52
O=C([N-]S(=O)(=O)CCCF)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004991528	0	37	0.0	-68.91	300.74	0.99	-67.92
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991529	0	35	0.0	-40.90	285.20	-0.42	-41.32
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991530	0	35	0.0	-40.95	285.61	-0.44	-41.39
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CCCF	REAL250004991531	0	36	0.0	-38.55	294.89	1.10	-37.45
CC12CC(C(=O)[N-]S(=O)(=O)CCCF)(C1)[NH2+]C2	REAL250004991532	0	34	0.0	-49.46	290.48	0.33	-49.13
NC(C(=O)[N-]S(=O)(=O)CCCF)C1=CC=NS1	REAL250004991533	0	28	-1.0	-46.49	275.72	-2.19	-48.68
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991534	0	38	0.0	-42.56	310.11	0.23	-42.33
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CCCF	REAL250004991535	0	36	0.0	-66.46	294.60	0.80	-65.66
O=C([N-]S(=O)(=O)CCCF)C1(C2CCC2)CC[NH2+]C1	REAL250004991536	0	40	0.0	-65.01	316.49	1.60	-63.41
NC(CCC(F)(F)F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991537	0	31	-1.0	-48.26	290.41	-1.07	-49.33
[NH3+]C(CCC(F)(F)F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991537	1	32	0.0	-51.57	293.50	-0.74	-52.31
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)N=C(CN)S1	REAL250004991538	0	31	-1.0	-55.28	294.70	-2.34	-57.62
CC1=C(C(=O)[N-]S(=O)(=O)CCCF)N=C(C[NH3+])S1	REAL250004991538	1	32	0.0	-80.50	298.16	-1.95	-82.45
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CCCF)C[NH2+]C2	REAL250004991539	0	34	0.0	-67.68	287.76	0.62	-67.06
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1=CC[NH2+]C1	REAL250004991540	0	37	0.0	-56.72	307.81	0.96	-55.76
CCC1(C(=O)[N-]S(=O)(=O)CCCF)CCC[NH2+]C1	REAL250004991541	0	39	0.0	-43.05	302.78	1.93	-41.12
O=C([N-]S(=O)(=O)CCCF)C1(C2CCC[NH2+]2)CC1	REAL250004991542	0	37	0.0	-45.13	304.92	1.73	-43.40
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991543	0	34	0.0	-44.83	277.88	-2.55	-47.38
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991544	0	33	0.0	-51.27	279.12	-0.92	-52.19
CC(C)(C(=O)[N-]S(=O)(=O)CCCF)C1CC[NH2+]C1	REAL250004991545	0	39	0.0	-68.01	309.43	0.87	-67.14
NC(C(=O)[N-]S(=O)(=O)CCCF)C1CC=CCC1	REAL250004991546	0	36	-1.0	-50.29	299.99	0.22	-50.07
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CC=CCC1	REAL250004991546	1	37	0.0	-47.17	303.79	0.84	-46.33
NC1(C(=O)[N-]S(=O)(=O)CCCF)CCSCC1	REAL250004991547	0	33	-1.0	-40.95	280.83	0.53	-40.42
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCF)CCSCC1	REAL250004991547	1	34	0.0	-44.34	283.94	0.81	-43.53
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CCCF)(C1)OC2	REAL250004991548	0	32	0.0	-74.38	280.43	-3.06	-77.44
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991549	0	32	-1.0	-46.58	296.15	-0.88	-47.46
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1F	REAL250004991550	0	29	-1.0	-58.41	272.75	0.34	-58.07
O=C([N-]S(=O)(=O)CCCF)C1CC2(C1)CC[NH2+]C2	REAL250004991551	0	37	0.0	-64.34	299.66	1.01	-63.33
O=C([N-]S(=O)(=O)CCCF)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004991552	0	40	0.0	-58.74	313.41	1.82	-56.92
[NH3+]CC1=NC(CC(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004991553	0	32	0.0	-63.75	301.28	-1.78	-65.53
NCC1=NC(CC(=O)[N-]S(=O)(=O)CCCF)=CS1	REAL250004991553	1	31	-1.0	-56.34	297.82	-2.19	-58.53
NCC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004991554	0	28	-1.0	-50.77	278.09	-2.87	-53.64
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CCCF)S1	REAL250004991554	1	29	0.0	-79.02	281.56	-2.46	-81.48
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991555	0	33	0.0	-70.13	294.34	-1.50	-71.63
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991555	1	32	-1.0	-49.92	290.87	-1.91	-51.83
[NH3+]CC(CC1CCCC1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991556	0	42	0.0	-57.17	333.12	1.99	-55.18
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCF	REAL250004991557	0	41	0.0	-55.86	321.21	0.95	-54.91
CCOCC(N)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991558	0	32	-1.0	-44.60	287.56	-2.99	-47.59
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991559	0	32	-1.0	-51.71	292.40	-1.69	-53.40
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991559	1	32	-1.0	-47.65	292.07	-1.69	-49.34
O=C(COCC1CC[NH2+]CC1)[N-]S(=O)(=O)CCCF	REAL250004991560	0	40	0.0	-71.86	332.60	1.18	-70.68
O=C([N-]S(=O)(=O)CCCF)C1CC2(C1)CCC[NH2+]C2	REAL250004991561	0	40	0.0	-73.66	321.36	1.86	-71.80
CC1(CC(=O)[N-]S(=O)(=O)CCCF)CC[NH2+]C1	REAL250004991562	0	36	0.0	-54.68	292.98	0.42	-54.26
O=C([N-]S(=O)(=O)CCCF)C1CC1C1CCC[NH2+]C1	REAL250004991563	0	40	0.0	-73.18	328.84	2.25	-70.93
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCCF	REAL250004991564	0	32	0.0	-68.42	275.46	-1.27	-69.69
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)CCCF)=NO1	REAL250004991565	0	32	0.0	-85.99	293.80	-1.48	-87.47
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991566	0	33	0.0	-50.07	279.18	-0.44	-50.51
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCCF)C1=CC=CN=C1	REAL250004991567	0	35	0.0	-42.99	304.53	-0.60	-43.59
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991568	0	34	0.0	-58.37	284.92	-0.58	-58.95
O=C([N-]S(=O)(=O)CCCF)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004991569	0	34	0.0	-71.67	284.14	0.50	-71.17
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCCF)CO1	REAL250004991570	0	34	0.0	-69.51	290.29	-2.49	-72.00
CC1(C(=O)[N-]S(=O)(=O)CCCF)CC([NH3+])CCO1	REAL250004991571	0	37	0.0	-59.63	303.05	-1.88	-61.51
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)CCCF)C[C@H]12	REAL250004991572	0	37	0.0	-60.36	298.74	0.39	-59.97
O=C([N-]S(=O)(=O)CCCF)C1=CC[NH2+]CCC1	REAL250004991573	0	34	0.0	-69.78	283.08	0.81	-68.97
O=C([N-]S(=O)(=O)CCCF)C1CC[NH2+]C12CCC2	REAL250004991574	0	37	0.0	-56.81	299.99	1.04	-55.77
CC1(C(=O)[N-]S(=O)(=O)CCCF)CC([NH3+])C1	REAL250004991575	0	33	0.0	-67.89	280.78	-0.96	-68.85
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991576	0	34	0.0	-68.93	291.20	-0.06	-68.99
CC1(C)C[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CCCF	REAL250004991577	0	42	0.0	-63.47	321.69	1.61	-61.86
O=C([N-]S(=O)(=O)CCCF)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004991578	0	35	0.0	-46.33	288.68	-1.51	-47.84
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCCF)O1	REAL250004991579	0	37	0.0	-65.98	304.02	0.12	-65.86
O=C([N-]S(=O)(=O)CCCF)C1=COC2=C1CNC2	REAL250004991580	0	30	-1.0	-54.88	277.34	-1.79	-56.67
O=C([N-]S(=O)(=O)CCCF)C1=COC2=C1C[NH2+]C2	REAL250004991580	1	31	0.0	-70.71	280.81	-0.27	-70.98
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)CCCF)C21	REAL250004991581	0	37	0.0	-67.95	306.21	0.39	-67.56
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991582	0	36	0.0	-54.76	294.17	0.45	-54.31
CC1(C)COC(C(=O)[N-]S(=O)(=O)CCCF)C[NH2+]1	REAL250004991583	0	37	0.0	-61.08	305.45	0.02	-61.06
CC1(C)COC(C(=O)[N-]S(=O)(=O)CCCF)CN1	REAL250004991583	1	36	-1.0	-51.98	302.73	-1.19	-53.17
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250004991584	0	36	0.0	-67.19	298.97	-0.33	-67.52
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCCF)CC=CC1	REAL250004991585	0	34	0.0	-56.97	284.20	0.44	-56.53
O=C([N-]S(=O)(=O)CCCF)C1CC2CC1C[NH2+]C2	REAL250004991586	0	37	0.0	-71.54	293.67	1.21	-70.33
O=C([N-]S(=O)(=O)CCCF)C1CC[NH2+]C12CC2	REAL250004991587	0	34	0.0	-56.09	288.80	0.52	-55.57
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991588	0	39	0.0	-60.24	315.32	1.02	-59.22
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991589	0	33	0.0	-76.39	285.89	-0.75	-77.14
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991590	0	33	0.0	-69.66	289.03	-0.67	-70.33
O=C([N-]S(=O)(=O)CCCF)C1C[NH2+]C2(CCC2)CO1	REAL250004991591	0	38	0.0	-61.31	314.48	0.57	-60.74
O=C([N-]S(=O)(=O)CCCF)C1CNC2(CCC2)CO1	REAL250004991591	1	37	-1.0	-51.91	310.58	-0.61	-52.52
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCCF)C[C@H]12	REAL250004991592	0	31	0.0	-76.98	273.23	-0.71	-77.69
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991593	0	33	0.0	-38.10	291.85	0.48	-37.62
O=C([N-]S(=O)(=O)CCCF)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004991594	0	36	0.0	-42.48	305.96	-1.77	-44.25
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)CCCF)C2	REAL250004991595	0	37	0.0	-52.45	298.97	0.22	-52.23
NC(C(=O)[N-]S(=O)(=O)CCCF)C1CCCOC1	REAL250004991596	0	36	-1.0	-50.66	298.13	-2.08	-52.74
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CCCOC1	REAL250004991596	1	37	0.0	-47.55	302.90	-1.48	-49.03
[NH3+]CCN1CCC(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250004991597	0	41	0.0	-81.80	331.11	-2.04	-83.84
O=C([N-]S(=O)(=O)CCCF)C1C=CC[NH2+]C1	REAL250004991598	0	31	0.0	-58.54	268.43	-0.04	-58.58
NC1(C(=O)[N-]S(=O)(=O)CCCF)CC(F)(F)C1	REAL250004991599	0	29	-1.0	-42.96	270.28	-1.39	-44.35
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991600	0	33	-1.0	-47.29	282.88	-2.31	-49.60
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250004991600	1	34	0.0	-40.46	285.38	-1.04	-41.50
[NH3+]CC12CCC(C(=O)[N-]S(=O)(=O)CCCF)(CO1)C2	REAL250004991601	0	38	0.0	-78.26	315.94	-1.57	-79.83
O=C([N-]S(=O)(=O)CCCF)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004991602	0	34	0.0	-41.98	280.78	0.61	-41.37
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991603	0	37	0.0	-44.18	310.09	-0.69	-44.87
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250004991604	0	37	0.0	-42.29	314.02	-0.54	-42.83
NC(C(=O)[N-]S(=O)(=O)CCCF)C1CC2CC2C1	REAL250004991605	0	36	-1.0	-49.46	303.08	0.41	-49.05
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCF)C1CC2CC2C1	REAL250004991605	1	37	0.0	-49.53	301.59	0.97	-48.56
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250004991606	0	33	0.0	-81.68	299.42	-1.68	-83.36
CC1CC(C(=O)[N-]S(=O)(=O)CCCF)C[NH2+]1	REAL250004991607	0	33	0.0	-59.21	279.41	0.04	-59.17
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991608	0	36	0.0	-72.85	305.01	0.05	-72.80
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)CC1	REAL250004991609	0	34	0.0	-53.77	299.48	-0.12	-53.89
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991610	0	36	0.0	-66.04	300.28	-0.21	-66.25
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991611	0	34	0.0	-63.93	297.75	-0.00	-63.93
O=C([N-]S(=O)(=O)C1=CN=C2C=CC=CN12)C1CCC[NH2+]1	REAL250004991612	0	34	0.0	-46.57	292.01	0.82	-45.75
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991613	0	33	0.0	-70.75	291.33	-0.60	-71.35
CC(N)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991614	0	29	-1.0	-49.37	266.08	-1.74	-51.11
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991614	1	30	0.0	-50.97	269.01	-1.36	-52.33
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991615	0	35	-1.0	-52.39	300.86	-0.00	-52.39
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991615	1	36	0.0	-50.21	303.95	0.33	-49.88
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991616	0	36	0.0	-75.87	312.83	0.19	-75.68
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991617	0	32	-1.0	-51.02	288.21	-0.95	-51.97
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991617	1	33	0.0	-49.30	287.84	-0.61	-49.91
NOCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991618	0	27	-1.0	-53.86	258.61	-0.99	-54.85
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991619	0	30	0.0	-48.05	270.02	-0.07	-48.12
NC1(C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)CC1	REAL250004991620	0	30	-1.0	-50.81	275.74	-0.82	-51.63
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991621	0	33	0.0	-60.23	291.57	0.48	-59.75
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991622	0	33	0.0	-48.14	286.98	-0.54	-48.68
O=C([N-]S(=O)(=O)C1=CN=C2C=CC=CN12)C1CC[NH2+]C1	REAL250004991623	0	34	0.0	-62.12	292.60	0.67	-61.45
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991624	0	36	0.0	-44.61	308.87	1.29	-43.32
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991625	0	34	0.0	-46.12	303.19	1.46	-44.66
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991626	0	29	-1.0	-49.33	266.09	-1.74	-51.07
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991626	1	30	0.0	-52.44	270.90	-1.45	-53.89
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991627	0	33	0.0	-46.89	286.92	0.45	-46.44
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991628	0	35	-1.0	-52.41	300.87	-0.00	-52.41
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991628	1	36	0.0	-50.50	303.06	-0.00	-50.50
O=C([N-]S(=O)(=O)C1=CN=C2C=CC=CN12)[C@@H]1CCC[NH2+]1	REAL250004991629	0	34	0.0	-47.68	293.17	0.76	-46.92
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991630	0	29	-1.0	-52.16	265.81	-1.68	-53.84
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991630	1	30	0.0	-50.93	269.02	-1.36	-52.29
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991631	0	35	-1.0	-53.50	299.60	-0.33	-53.83
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991631	1	36	0.0	-49.82	302.65	-0.01	-49.83
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991632	0	33	0.0	-46.53	291.70	0.79	-45.74
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)C1	REAL250004991633	0	34	0.0	-71.69	297.62	-0.22	-71.91
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991634	0	35	-1.0	-49.68	308.21	-0.14	-49.82
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991634	1	36	0.0	-50.36	309.34	0.15	-50.21
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991635	0	33	0.0	-46.90	286.90	0.44	-46.46
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991636	0	33	0.0	-66.08	287.22	-0.71	-66.79
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991637	0	33	0.0	-49.66	288.50	-0.57	-50.23
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991638	0	33	0.0	-49.81	288.49	-0.57	-50.38
NC1(C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)CCC1	REAL250004991639	0	33	-1.0	-50.95	291.62	-0.35	-51.30
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)CCC1	REAL250004991639	1	34	0.0	-52.41	293.56	-0.07	-52.48
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991640	0	34	0.0	-67.02	303.63	-0.92	-67.94
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991641	0	36	0.0	-69.24	309.30	0.13	-69.11
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991642	0	36	0.0	-46.83	302.25	0.10	-46.73
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991643	0	32	-1.0	-52.63	284.77	-0.94	-53.57
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991643	1	33	0.0	-49.83	287.85	-0.61	-50.44
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991644	0	33	-1.0	-48.99	299.68	-2.69	-51.68
CC1(C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)C[NH2+]C1	REAL250004991645	0	34	0.0	-59.53	294.59	0.34	-59.19
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991646	0	34	0.0	-65.81	302.27	-1.18	-66.99
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991647	0	32	0.0	-48.45	297.45	1.28	-47.17
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991647	1	31	-1.0	-52.83	294.47	-0.10	-52.93
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991648	0	36	0.0	-45.18	308.58	1.27	-43.91
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991649	0	36	0.0	-61.04	308.96	1.17	-59.87
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991650	0	36	0.0	-45.91	304.14	1.24	-44.67
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)C1	REAL250004991651	0	34	0.0	-70.47	297.06	-0.25	-70.72
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991652	0	36	0.0	-67.39	303.51	-0.09	-67.48
NC(C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12)C1CC1	REAL250004991653	0	33	-1.0	-53.38	296.29	-0.20	-53.58
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12)C1CC1	REAL250004991653	1	34	0.0	-53.07	295.40	0.11	-52.96
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991654	0	36	0.0	-72.44	308.50	-0.09	-72.53
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991655	0	33	0.0	-46.94	286.90	0.45	-46.49
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C3C=CC=CN23)CC1	REAL250004991656	0	34	0.0	-50.79	297.63	1.37	-49.42
O=C([N-]S(=O)(=O)C1=CN=C2C=CC=CN12)C1=CC[NH2+]C1	REAL250004991657	0	32	0.0	-68.25	287.06	0.51	-67.74
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991658	0	33	-1.0	-52.53	298.00	-0.41	-52.94
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991658	1	34	0.0	-50.12	301.08	-0.07	-50.19
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN21	REAL250004991659	0	33	-1.0	-55.34	292.01	-3.93	-59.27
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN21	REAL250004991660	0	33	-1.0	-55.34	292.01	-3.93	-59.27
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991661	0	36	0.0	-57.89	313.25	1.33	-56.56
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991662	0	30	-1.0	-56.32	280.31	-0.31	-56.63
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991663	0	30	-1.0	-54.74	278.83	-0.28	-55.02
NOCCCC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991664	0	33	-1.0	-53.71	301.06	-0.56	-54.27
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991665	0	33	-1.0	-50.93	299.17	-2.62	-53.55
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991666	0	33	-1.0	-55.27	294.98	0.45	-54.82
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991667	0	36	0.0	-47.28	305.44	0.27	-47.01
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991668	0	36	0.0	-48.95	306.94	0.23	-48.72
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991669	0	29	-1.0	-47.96	274.07	-1.64	-49.60
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991670	0	35	-1.0	-54.30	307.76	-0.21	-54.51
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991670	1	36	0.0	-50.45	309.34	0.15	-50.30
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2C=CC=CN12	REAL250004991671	0	31	0.0	-67.84	280.19	-0.64	-68.48
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)=C1	REAL250004991672	0	37	-1.0	-47.90	313.17	-0.96	-48.86
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=C1	REAL250004991672	1	38	0.0	-47.12	316.80	-0.67	-47.79
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)=C1	REAL250004991673	0	37	-1.0	-48.31	314.34	-1.23	-49.54
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=C1	REAL250004991673	1	38	0.0	-46.50	316.49	-0.64	-47.14
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991674	0	38	0.0	-42.81	317.88	-0.52	-43.33
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250004991675	0	36	0.0	-41.06	303.17	0.11	-40.95
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991676	0	38	0.0	-43.32	317.88	-0.52	-43.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)=C1	REAL250004991677	0	39	0.0	-38.74	319.83	0.86	-37.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)=C1	REAL250004991678	0	37	0.0	-72.06	314.25	-0.43	-72.49
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCCC1	REAL250004991679	0	39	0.0	-46.17	316.80	0.71	-45.46
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)=C1	REAL250004991680	0	37	0.0	-46.38	308.07	0.52	-45.86
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)=C1	REAL250004991681	0	32	-1.0	-51.60	295.33	-1.16	-52.76
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250004991682	0	34	0.0	-47.33	293.40	-0.46	-47.79
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)=C1	REAL250004991683	0	37	0.0	-45.00	308.51	0.13	-44.87
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991684	0	35	-1.0	-47.97	310.02	-1.17	-49.14
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991684	1	36	0.0	-46.09	313.11	-0.84	-46.93
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991685	0	41	0.0	-42.97	339.38	0.26	-42.71
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991686	0	41	0.0	-43.40	339.38	0.26	-43.14
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)=C1	REAL250004991687	0	39	0.0	-59.63	326.21	0.84	-58.79
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=C1	REAL250004991688	0	36	0.0	-53.19	302.86	-0.22	-53.41
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)=C1	REAL250004991689	0	37	0.0	-71.17	308.08	0.68	-70.49
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250004991690	0	35	0.0	-68.06	295.97	-1.49	-69.55
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991691	0	41	0.0	-67.05	326.34	-0.73	-67.78
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)=C1	REAL250004991692	0	39	0.0	-59.02	318.96	0.02	-59.00
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004991693	0	33	0.0	-48.98	290.41	-1.63	-50.61
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250004991694	0	35	0.0	-61.15	294.30	-1.62	-62.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250004991695	0	34	0.0	-77.85	298.10	-1.11	-78.96
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=C1	REAL250004991696	0	36	0.0	-46.07	304.94	-0.66	-46.73
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])=C1	REAL250004991697	0	41	0.0	-45.93	325.27	0.18	-45.75
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)=C1	REAL250004991698	0	35	-1.0	-46.41	320.04	-1.18	-47.59
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)=C1	REAL250004991698	1	36	0.0	-51.90	321.17	-0.87	-52.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)=C1	REAL250004991699	0	39	0.0	-67.39	318.76	-0.48	-67.87
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCC[NH2+]1	REAL250004991700	0	39	0.0	-44.88	317.75	0.98	-43.90
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)C1	REAL250004991701	0	36	0.0	-60.12	308.16	0.03	-60.09
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)=C1	REAL250004991702	0	33	0.0	-76.72	303.03	-1.77	-78.49
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)=C1	REAL250004991702	1	32	-1.0	-51.41	299.57	-2.18	-53.59
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)=C1	REAL250004991703	0	32	-1.0	-47.29	290.21	-1.68	-48.97
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991704	0	36	0.0	-69.28	308.47	-2.13	-71.41
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C1	REAL250004991705	0	36	0.0	-60.43	308.91	-0.85	-61.28
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)=C1	REAL250004991706	0	37	0.0	-81.81	318.99	-0.39	-82.20
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991707	0	39	0.0	-56.68	319.74	0.52	-56.16
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C1	REAL250004991708	0	36	0.0	-70.39	308.33	-0.95	-71.34
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])=C1	REAL250004991709	0	37	0.0	-56.41	315.58	-2.83	-59.24
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250004991710	0	36	0.0	-40.78	298.98	-0.90	-41.68
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)=C1	REAL250004991711	0	39	0.0	-68.16	322.48	-0.52	-68.68
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])=C1	REAL250004991712	0	39	0.0	-48.03	311.61	-0.44	-48.47
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)=C1	REAL250004991713	0	39	0.0	-58.26	315.96	-0.69	-58.95
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250004991714	0	39	0.0	-68.90	323.41	-0.41	-69.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)=C1	REAL250004991715	0	39	0.0	-63.02	322.86	0.56	-62.46
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004991716	0	33	0.0	-57.77	287.19	-1.51	-59.28
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])=C1	REAL250004991717	0	37	0.0	-60.44	309.53	-1.43	-61.87
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250004991718	0	34	0.0	-43.64	292.46	0.03	-43.61
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C1	REAL250004991719	0	34	0.0	-46.47	290.05	-1.69	-48.16
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)=C1	REAL250004991720	0	39	0.0	-53.51	335.88	1.34	-52.17
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)=C1	REAL250004991721	0	31	-1.0	-55.08	290.18	-5.69	-60.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)=C1	REAL250004991721	1	32	0.0	-57.90	293.65	-5.28	-63.18
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250004991722	0	34	0.0	-45.65	287.54	-0.32	-45.97
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)=C1	REAL250004991723	0	39	0.0	-54.46	323.35	0.42	-54.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)=C1	REAL250004991724	0	37	0.0	-37.72	299.40	1.08	-36.64
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)=C1	REAL250004991725	0	37	0.0	-59.11	302.23	-0.02	-59.13
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)=C1	REAL250004991726	0	37	0.0	-45.15	308.76	0.63	-44.52
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004991727	0	33	0.0	-42.06	282.96	-0.72	-42.78
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250004991728	0	36	0.0	-65.42	301.87	-0.15	-65.57
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)=C1	REAL250004991729	0	32	-1.0	-53.48	294.08	-0.02	-53.50
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)=C1	REAL250004991730	0	32	-1.0	-54.13	293.94	0.00	-54.13
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004991731	0	32	0.0	-65.99	282.29	-2.14	-68.13
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250004991732	0	36	0.0	-59.17	301.76	-0.16	-59.33
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(N)C(C)C)=C1	REAL250004991733	0	34	-1.0	-44.77	293.79	-1.52	-46.29
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250004991733	1	35	0.0	-45.52	294.92	-1.22	-46.74
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)=C1	REAL250004991734	0	37	-1.0	-48.32	314.60	-1.22	-49.54
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=C1	REAL250004991734	1	38	0.0	-45.09	317.45	-0.90	-45.99
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250004991735	0	35	0.0	-71.15	303.79	-1.35	-72.50
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)=C1	REAL250004991736	0	32	-1.0	-49.60	290.97	-6.33	-55.93
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991737	0	31	-1.0	-44.79	277.67	-2.47	-47.26
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991737	1	32	0.0	-44.85	278.79	-2.16	-47.01
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)=C1	REAL250004991738	0	32	-1.0	-49.75	288.76	0.34	-49.41
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991739	0	41	0.0	-42.73	334.69	1.13	-41.60
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])=C1	REAL250004991740	0	41	0.0	-75.20	346.79	0.21	-74.99
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)=C1	REAL250004991741	0	37	-1.0	-48.59	306.33	-1.06	-49.65
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)=C1	REAL250004991742	0	35	-1.0	-47.11	298.78	-1.28	-48.39
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250004991742	1	36	0.0	-49.56	302.69	-1.08	-50.64
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C1	REAL250004991743	0	38	0.0	-73.03	325.29	-0.57	-73.60
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250004991744	0	29	-1.0	-47.90	266.29	-2.36	-50.26
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)=C1	REAL250004991745	0	39	0.0	-63.55	319.53	0.59	-62.96
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991746	0	32	0.0	-55.63	282.53	-1.07	-56.70
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250004991747	0	34	0.0	-42.90	293.01	-0.09	-42.99
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)=C1	REAL250004991748	0	35	-1.0	-49.31	302.49	-0.96	-50.27
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=C1	REAL250004991748	1	36	0.0	-46.71	304.79	-0.60	-47.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004991749	0	32	0.0	-43.56	277.94	-2.08	-45.64
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991750	0	37	-1.0	-49.35	313.39	-1.16	-50.51
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991750	1	38	0.0	-46.41	315.48	-0.84	-47.25
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004991751	0	33	0.0	-57.88	284.00	-0.95	-58.83
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250004991752	0	33	0.0	-65.96	298.20	-5.07	-71.03
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CNC(=O)CN)=C1	REAL250004991752	1	32	-1.0	-45.76	294.90	-5.48	-51.24
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)=C1	REAL250004991753	0	38	0.0	-63.09	315.28	-2.25	-65.34
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250004991754	0	36	0.0	-42.07	314.32	0.80	-41.27
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)=C1	REAL250004991755	0	39	0.0	-60.95	315.96	-0.65	-61.60
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250004991756	0	36	0.0	-52.27	314.19	0.50	-51.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1	REAL250004991757	0	35	0.0	-40.02	299.83	-0.24	-40.26
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=C1	REAL250004991758	0	38	0.0	-52.37	321.38	0.32	-52.05
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004991759	0	33	0.0	-40.01	292.65	-0.05	-40.06
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250004991760	0	36	0.0	-40.56	301.83	0.10	-40.46
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991761	0	32	0.0	-42.33	277.85	-1.12	-43.45
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=C1	REAL250004991762	0	34	-1.0	-47.81	291.81	-1.55	-49.36
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250004991762	1	35	0.0	-45.79	294.00	-1.54	-47.33
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004991763	0	33	0.0	-43.09	284.13	-0.79	-43.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250004991764	0	36	0.0	-40.72	301.85	0.10	-40.62
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=C1	REAL250004991765	0	34	-1.0	-45.44	292.51	-1.85	-47.29
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250004991765	1	35	0.0	-45.46	293.60	-1.56	-47.02
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991766	0	37	-1.0	-48.02	309.82	-0.91	-48.93
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991766	1	38	0.0	-45.26	312.92	-0.59	-45.85
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250004991767	0	34	0.0	-69.54	295.89	-0.11	-69.65
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250004991768	0	36	0.0	-40.02	303.39	0.17	-39.85
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C1	REAL250004991769	0	34	0.0	-62.04	293.95	-1.33	-63.37
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CNCCO2)=C1	REAL250004991769	1	33	-1.0	-50.27	290.78	-2.69	-52.96
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991770	0	32	0.0	-42.01	282.65	-0.77	-42.78
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004991771	0	33	0.0	-65.57	287.14	-1.74	-67.31
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991772	0	34	-1.0	-44.92	299.16	-1.70	-46.62
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991772	1	35	0.0	-45.69	300.30	-1.40	-47.09
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CSCN2)=C1	REAL250004991773	0	30	-1.0	-46.56	282.19	-2.10	-48.66
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=C1	REAL250004991773	1	31	0.0	-41.46	284.73	-0.91	-42.37
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991774	0	35	-1.0	-49.20	309.39	-3.43	-52.63
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991774	1	36	0.0	-47.43	312.47	-3.10	-50.53
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991775	0	32	0.0	-42.34	277.85	-1.12	-43.46
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991776	0	37	-1.0	-44.98	320.66	-0.92	-45.90
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991776	1	38	0.0	-45.69	321.80	-0.62	-46.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)=C1	REAL250004991777	0	39	0.0	-66.01	319.53	0.57	-65.44
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004991778	0	32	0.0	-61.49	278.18	-2.25	-63.74
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)=C1	REAL250004991779	0	39	0.0	-55.04	315.59	0.24	-54.80
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)=C1	REAL250004991780	0	39	0.0	-44.92	315.55	0.49	-44.43
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=C1	REAL250004991781	0	36	0.0	-56.35	302.41	-0.43	-56.78
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CC[NH2+]C1	REAL250004991782	0	39	0.0	-49.45	317.02	0.84	-48.61
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004991783	0	32	0.0	-43.56	277.94	-2.08	-45.64
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004991784	0	32	0.0	-43.99	277.94	-2.08	-46.07
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)=C1	REAL250004991785	0	39	0.0	-76.59	322.48	-0.49	-77.08
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)=C1	REAL250004991786	0	39	0.0	-60.94	315.94	-0.65	-61.59
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=C1	REAL250004991787	0	38	0.0	-41.21	310.54	-0.67	-41.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)=C1	REAL250004991788	0	31	-1.0	-51.06	288.94	-0.95	-52.01
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250004991789	0	32	-1.0	-46.49	282.57	-1.89	-48.38
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004991789	1	33	0.0	-48.98	284.54	-1.61	-50.59
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2COCCN2)=C1	REAL250004991790	0	33	-1.0	-46.38	290.05	-3.66	-50.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=C1	REAL250004991790	1	34	0.0	-40.46	293.02	-2.28	-42.74
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=C1	REAL250004991791	0	36	0.0	-44.74	302.31	-0.17	-44.91
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)=C1	REAL250004991792	0	37	0.0	-40.87	310.91	-1.54	-42.41
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2COCCN2)=C1	REAL250004991792	1	36	-1.0	-46.64	307.85	-2.83	-49.47
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)=C1	REAL250004991793	0	33	-1.0	-46.79	290.73	-3.62	-50.41
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=C1	REAL250004991793	1	34	0.0	-40.54	293.01	-2.28	-42.82
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CN=C(N)S2)=C1	REAL250004991794	0	28	-1.0	-51.17	280.38	-1.87	-53.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250004991795	0	33	0.0	-62.23	294.59	-2.46	-64.69
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=C1	REAL250004991796	0	38	0.0	-62.28	316.65	-0.97	-63.25
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250004991797	0	35	0.0	-64.66	300.26	-1.41	-66.07
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)=C1	REAL250004991798	0	39	0.0	-39.44	313.88	0.53	-38.91
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004991799	0	35	0.0	-59.60	292.85	-1.76	-61.36
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)=C1	REAL250004991800	0	33	0.0	-79.04	302.73	-1.76	-80.80
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)=C1	REAL250004991800	1	32	-1.0	-53.39	299.27	-2.17	-55.56
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)=C1	REAL250004991801	0	37	0.0	-44.20	308.51	0.04	-44.16
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=C1	REAL250004991802	0	33	0.0	-56.01	289.14	-0.89	-56.90
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)=C1	REAL250004991803	0	38	0.0	-60.55	314.84	-2.56	-63.11
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991804	0	31	-1.0	-44.79	277.66	-2.48	-47.27
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991804	1	32	0.0	-45.13	278.80	-2.16	-47.29
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250004991805	0	36	0.0	-42.08	303.68	-0.33	-42.41
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991806	0	32	-1.0	-44.16	290.64	-4.25	-48.41
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)=C1	REAL250004991807	0	37	0.0	-59.75	313.82	0.22	-59.53
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)=C1	REAL250004991808	0	31	-1.0	-46.31	286.48	-2.10	-48.41
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=C1	REAL250004991809	0	38	0.0	-68.78	307.23	-0.93	-69.71
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)=C1	REAL250004991810	0	37	0.0	-55.07	313.00	0.43	-54.64
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004991811	0	33	0.0	-54.95	285.54	-1.20	-56.15
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991812	0	33	0.0	-64.02	290.89	-2.67	-66.69
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991813	0	31	0.0	-43.98	288.40	-0.27	-44.25
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991813	1	30	-1.0	-48.23	285.42	-1.65	-49.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)=C1	REAL250004991814	0	32	-1.0	-46.75	294.26	-1.07	-47.82
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)=C1	REAL250004991815	0	32	-1.0	-57.89	297.45	-1.59	-59.48
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991816	0	40	-1.0	-48.26	332.58	-0.57	-48.83
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991816	1	41	0.0	-45.09	335.68	-0.24	-45.33
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=C1	REAL250004991817	0	38	0.0	-41.40	321.94	0.68	-40.72
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CCC1	REAL250004991818	0	36	0.0	-46.02	300.41	0.10	-45.92
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991819	0	35	0.0	-40.65	299.54	-0.28	-40.93
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991820	0	38	0.0	-40.35	321.04	0.48	-39.87
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=C1	REAL250004991821	0	36	0.0	-38.54	309.52	0.45	-38.09
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)=C1	REAL250004991822	0	37	0.0	-69.00	313.81	-0.81	-69.81
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)=C1	REAL250004991823	0	39	0.0	-57.22	318.23	0.46	-56.76
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250004991824	0	36	0.0	-64.11	303.29	-0.11	-64.22
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250004991825	0	34	0.0	-62.03	293.94	-1.33	-63.36
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)=C1	REAL250004991825	1	33	-1.0	-50.39	290.77	-2.70	-53.09
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)=C1	REAL250004991826	0	31	-1.0	-55.81	289.98	-1.05	-56.86
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250004991827	0	36	0.0	-44.88	302.76	-0.96	-45.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)=C1	REAL250004991828	0	37	0.0	-47.19	307.96	-1.69	-48.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CNCCO2)=C1	REAL250004991828	1	36	-1.0	-46.32	304.86	-3.04	-49.36
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)=C1	REAL250004991829	0	35	-1.0	-44.90	309.27	-0.91	-45.81
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250004991829	1	36	0.0	-45.12	310.23	-0.60	-45.72
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)=C1	REAL250004991830	0	39	0.0	-66.93	326.25	0.61	-66.32
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)=C1	REAL250004991831	0	30	-1.0	-54.02	284.68	-2.89	-56.91
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991832	0	38	-1.0	-44.82	333.48	-0.35	-45.17
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991832	1	39	0.0	-46.33	334.61	-0.06	-46.39
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C1	REAL250004991833	0	34	0.0	-62.79	293.95	-1.33	-64.12
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)=C1	REAL250004991833	1	33	-1.0	-50.40	290.76	-2.69	-53.09
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)=C1	REAL250004991834	0	41	0.0	-41.12	326.45	-0.27	-41.39
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)=C1	REAL250004991835	0	39	0.0	-52.18	316.67	0.30	-51.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)=C1	REAL250004991836	0	35	-1.0	-45.62	305.01	-1.22	-46.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250004991836	1	36	0.0	-48.17	301.02	-0.78	-48.95
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991837	0	35	0.0	-56.45	299.92	-0.39	-56.84
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991838	0	35	0.0	-43.49	294.12	-0.41	-43.90
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004991839	0	33	0.0	-64.99	286.53	-1.76	-66.75
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)=C1	REAL250004991840	0	39	0.0	-46.74	314.62	0.65	-46.09
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250004991841	0	35	0.0	-62.68	294.47	-1.63	-64.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)=C1	REAL250004991842	0	31	-1.0	-57.42	289.84	-1.89	-59.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)=C1	REAL250004991843	0	39	0.0	-67.04	312.68	0.59	-66.45
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)=C1	REAL250004991844	0	39	0.0	-41.10	323.18	0.65	-40.45
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)=C1	REAL250004991845	0	39	0.0	-55.11	312.90	0.38	-54.73
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991846	0	38	0.0	-66.14	325.52	0.51	-65.63
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(N)CCC(C)C)=C1	REAL250004991847	0	40	-1.0	-45.13	338.23	-0.40	-45.53
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)=C1	REAL250004991847	1	41	0.0	-45.86	339.37	-0.09	-45.95
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])=C1	REAL250004991848	0	39	0.0	-61.91	324.15	-0.47	-62.38
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)=C1	REAL250004991849	0	41	0.0	-41.65	326.44	-0.28	-41.93
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)=C1	REAL250004991850	0	30	-1.0	-42.20	280.26	-2.27	-44.47
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=C1	REAL250004991850	1	31	0.0	-39.49	282.84	-0.91	-40.40
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=C1	REAL250004991851	0	36	0.0	-43.95	298.76	-0.08	-44.03
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)=C1	REAL250004991852	0	32	-1.0	-49.65	290.96	-6.33	-55.98
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(N)CCC(C)C2)=C1	REAL250004991853	0	38	-1.0	-47.40	319.39	-0.65	-48.05
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)=C1	REAL250004991853	1	39	0.0	-49.47	322.52	-0.41	-49.88
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(N)C2CCOC2)=C1	REAL250004991854	0	36	-1.0	-46.84	310.80	-3.07	-49.91
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)=C1	REAL250004991854	1	37	0.0	-52.49	306.80	-2.54	-55.03
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991855	0	41	0.0	-42.98	331.04	-0.14	-43.12
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C1	REAL250004991856	0	34	0.0	-41.23	290.05	-3.52	-44.75
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C3NCCOC32)=C1	REAL250004991857	0	34	-1.0	-49.94	289.95	-2.18	-52.12
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)=C1	REAL250004991857	1	35	0.0	-53.02	293.00	-0.94	-53.96
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991858	0	36	0.0	-41.91	310.83	-2.96	-44.87
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)=C1	REAL250004991859	0	37	0.0	-58.46	310.63	0.60	-57.86
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1	REAL250004991860	0	32	-1.0	-45.65	288.55	-1.76	-47.41
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004991860	1	33	0.0	-48.39	286.35	-1.44	-49.83
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2C)=C1	REAL250004991861	0	38	-1.0	-50.38	314.78	-0.78	-51.16
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)=C1	REAL250004991861	1	39	0.0	-50.24	316.86	-0.46	-50.70
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)=C1	REAL250004991862	0	39	0.0	-53.50	316.61	-0.01	-53.51
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)C1	REAL250004991863	0	36	-1.0	-46.66	314.33	-2.95	-49.61
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)=C1	REAL250004991864	0	37	0.0	-62.99	307.29	-1.94	-64.93
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250004991865	0	35	0.0	-67.73	299.46	-1.63	-69.36
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)=C1	REAL250004991866	0	39	0.0	-59.06	326.19	0.90	-58.16
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991867	0	32	0.0	-42.39	277.85	-1.11	-43.50
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)CC1	REAL250004991868	0	33	0.0	-47.83	290.76	-0.63	-48.46
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991869	0	37	-1.0	-44.95	320.66	-0.92	-45.87
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991869	1	38	0.0	-45.63	321.79	-0.62	-46.25
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)=C1	REAL250004991870	0	31	-1.0	-49.32	289.31	-0.92	-50.24
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@]2(N)CC[C@H](O)C2)=C1	REAL250004991871	0	36	-1.0	-50.48	309.23	-4.64	-55.12
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)=C1	REAL250004991871	1	37	0.0	-48.85	311.84	-4.43	-53.28
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)=C1	REAL250004991872	0	35	-1.0	-48.35	298.96	-0.82	-49.17
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)=C1	REAL250004991873	0	35	0.0	-43.71	300.26	-2.29	-46.00
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23COC(CN2)C3)=C1	REAL250004991873	1	34	-1.0	-46.78	297.44	-3.51	-50.29
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250004991874	0	36	0.0	-68.63	304.22	-1.14	-69.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004991875	0	31	0.0	-64.49	277.99	-1.02	-65.51
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250004991876	0	34	0.0	-63.40	293.18	-0.10	-63.50
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991877	0	32	-1.0	-47.67	289.98	-1.98	-49.65
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991877	1	33	0.0	-45.27	292.04	-1.63	-46.90
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1	REAL250004991878	0	32	-1.0	-47.07	284.91	-5.41	-52.48
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1	REAL250004991879	0	32	-1.0	-47.07	284.91	-5.41	-52.48
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250004991880	0	36	0.0	-57.75	301.88	-0.20	-57.95
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)=C1	REAL250004991881	0	37	0.0	-68.32	319.34	-0.39	-68.71
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)=C1	REAL250004991882	0	33	0.0	-53.53	299.13	-1.83	-55.36
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)=C1	REAL250004991882	1	32	-1.0	-49.08	295.66	-2.23	-51.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)=C1	REAL250004991883	0	39	0.0	-60.14	322.59	0.43	-59.71
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CN=CC(C)=C2)C1	REAL250004991884	0	36	-1.0	-46.75	315.14	-2.76	-49.51
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)=C1	REAL250004991885	0	39	0.0	-43.63	312.02	0.66	-42.97
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)=C1	REAL250004991886	0	39	0.0	-59.48	322.59	0.44	-59.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])=C1	REAL250004991887	0	33	0.0	-73.94	305.32	-1.56	-75.50
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C1	REAL250004991888	0	36	0.0	-42.06	303.69	-0.33	-42.39
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C1	REAL250004991889	0	36	0.0	-41.84	307.88	-0.54	-42.38
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)=C1	REAL250004991890	0	39	0.0	-43.72	316.67	0.68	-43.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)=C1	REAL250004991891	0	33	0.0	-51.14	297.51	-1.89	-53.03
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)=C1	REAL250004991892	0	39	0.0	-45.48	315.64	0.45	-45.03
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)=C1	REAL250004991893	0	37	-1.0	-49.76	305.88	-1.35	-51.11
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=C1	REAL250004991893	1	38	0.0	-45.95	308.19	-0.99	-46.94
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)=C1	REAL250004991894	0	39	0.0	-45.50	315.63	0.44	-45.06
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=C1	REAL250004991895	0	36	0.0	-66.84	315.54	-2.75	-69.59
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)=C1	REAL250004991896	0	37	0.0	-43.51	311.75	0.69	-42.82
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)=C1	REAL250004991897	0	32	-1.0	-53.54	297.20	-2.00	-55.54
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)=C1	REAL250004991898	0	37	0.0	-67.37	319.16	-0.43	-67.80
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=C1	REAL250004991899	0	36	0.0	-65.86	311.23	-0.94	-66.80
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004991900	0	39	0.0	-72.36	330.06	-0.17	-72.53
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C1	REAL250004991901	0	36	0.0	-69.95	307.93	-1.02	-70.97
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250004991902	0	36	0.0	-51.86	303.11	-1.20	-53.06
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)=C1	REAL250004991903	0	39	0.0	-38.09	322.85	0.81	-37.28
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991904	0	38	0.0	-63.14	318.71	-0.61	-63.75
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C1	REAL250004991905	0	36	0.0	-63.10	309.18	-0.70	-63.80
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991906	0	35	0.0	-53.37	304.21	-0.22	-53.59
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)=C1	REAL250004991907	0	39	0.0	-68.16	322.48	-0.52	-68.68
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991908	0	35	-1.0	-47.45	308.14	-3.27	-50.72
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)=C1	REAL250004991909	0	39	0.0	-55.88	321.40	0.32	-55.56
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)=C1	REAL250004991910	0	39	0.0	-41.15	324.30	0.38	-40.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)=C1	REAL250004991911	0	39	0.0	-41.11	324.27	0.38	-40.73
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)=C1	REAL250004991912	0	37	0.0	-46.74	311.25	-2.32	-49.06
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=C1	REAL250004991913	0	33	-1.0	-46.72	291.31	-1.41	-48.13
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250004991913	1	34	0.0	-47.91	294.63	-1.15	-49.06
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250004991914	0	32	0.0	-66.59	288.76	-2.10	-68.69
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)=C1	REAL250004991915	0	41	0.0	-56.27	331.86	0.23	-56.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(N)C2CCCC2)=C1	REAL250004991916	0	38	-1.0	-48.86	317.11	-0.43	-49.29
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)=C1	REAL250004991916	1	39	0.0	-46.52	321.77	-0.10	-46.62
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)=C1	REAL250004991917	0	32	-1.0	-57.34	295.25	-2.18	-59.52
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)=C1	REAL250004991918	0	39	0.0	-67.01	322.77	-0.64	-67.65
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)=C1	REAL250004991919	0	39	0.0	-41.11	324.28	0.34	-40.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)=C1	REAL250004991920	0	37	0.0	-66.30	316.09	-2.72	-69.02
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991921	0	36	0.0	-53.00	317.01	0.33	-52.67
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)=C1	REAL250004991922	0	39	0.0	-66.02	319.53	0.57	-65.45
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C)=C1	REAL250004991923	0	40	-1.0	-44.95	330.58	-0.21	-45.16
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)=C1	REAL250004991923	1	41	0.0	-43.51	328.59	-0.17	-43.68
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)=C1	REAL250004991924	0	39	0.0	-68.26	322.47	-0.51	-68.77
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1	REAL250004991925	0	29	-1.0	-50.59	269.78	-1.82	-52.41
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)=C1	REAL250004991926	0	31	-1.0	-52.88	293.76	-2.95	-55.83
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)=C1	REAL250004991926	1	32	0.0	-82.97	297.23	-2.54	-85.51
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250004991927	0	36	0.0	-57.16	302.00	-0.95	-58.11
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250004991928	0	34	0.0	-68.14	299.40	-1.04	-69.18
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1	REAL250004991929	0	29	-1.0	-50.47	269.78	-1.83	-52.30
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCON)=C1	REAL250004991930	0	32	-1.0	-49.10	292.02	-2.11	-51.21
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)=C1	REAL250004991931	0	41	0.0	-43.35	335.05	0.00	-43.35
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)=C1	REAL250004991932	0	37	0.0	-48.59	308.21	-0.79	-49.38
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CNC[C@@H](C)O2)=C1	REAL250004991932	1	36	-1.0	-46.01	305.13	-2.13	-48.14
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)=C1	REAL250004991933	0	33	0.0	-68.45	301.48	-3.65	-72.10
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)=C1	REAL250004991933	1	33	0.0	-84.97	301.38	-3.65	-88.62
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)=C1	REAL250004991933	1	32	-1.0	-46.14	298.02	-4.05	-50.19
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)=C1	REAL250004991934	0	39	0.0	-38.71	319.83	0.87	-37.84
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991935	0	32	-1.0	-46.09	290.11	-4.17	-50.26
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=C1	REAL250004991936	0	38	0.0	-41.66	310.13	-0.65	-42.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=C1	REAL250004991937	0	38	0.0	-42.44	313.03	-0.76	-43.20
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)=C1	REAL250004991938	0	39	0.0	-38.70	319.81	0.87	-37.83
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)=C1	REAL250004991939	0	37	0.0	-46.06	315.24	0.02	-46.04
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)=C1	REAL250004991940	0	41	0.0	-42.82	335.04	0.00	-42.82
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)=C1	REAL250004991941	0	39	0.0	-65.98	319.53	0.58	-65.40
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=C1	REAL250004991942	0	32	-1.0	-50.80	285.94	-1.09	-51.89
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)=C1	REAL250004991943	0	37	0.0	-64.77	312.58	0.35	-64.42
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])=C1	REAL250004991944	0	37	0.0	-45.19	302.80	-2.72	-47.91
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991945	0	35	0.0	-42.61	296.38	-1.29	-43.90
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991946	0	35	0.0	-43.08	296.39	-1.29	-44.37
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250004991947	0	36	0.0	-51.29	303.88	-1.17	-52.46
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)=C1	REAL250004991948	0	35	0.0	-74.17	305.54	-3.35	-77.52
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250004991949	0	28	-1.0	-41.83	263.52	-3.15	-44.98
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991950	0	35	-1.0	-44.37	312.49	-3.27	-47.64
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991951	0	34	-1.0	-48.04	297.21	-1.73	-49.77
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C)=C1	REAL250004991951	1	35	0.0	-45.69	300.30	-1.40	-47.09
CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)=C1	REAL250004991952	0	39	0.0	-54.69	317.90	0.22	-54.47
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])=C1	REAL250004991953	0	35	0.0	-67.10	300.39	-1.49	-68.59
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=C1	REAL250004991954	0	36	0.0	-47.58	304.11	-0.70	-48.28
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004991955	0	30	0.0	-63.24	271.14	-2.18	-65.42
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)=C1	REAL250004991956	0	37	0.0	-56.95	309.80	-0.81	-57.76
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)=C1	REAL250004991957	0	37	0.0	-70.74	308.91	0.22	-70.52
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)=C1	REAL250004991958	0	37	0.0	-68.91	315.49	-2.79	-71.70
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)=C1	REAL250004991959	0	37	0.0	-68.58	308.03	0.56	-68.02
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=C1	REAL250004991960	0	36	0.0	-65.63	306.37	-1.21	-66.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)=C1	REAL250004991961	0	37	0.0	-68.90	316.13	-0.29	-69.19
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)=C1	REAL250004991962	0	39	0.0	-54.12	319.12	0.18	-53.94
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)=C1	REAL250004991963	0	39	0.0	-62.70	324.73	-0.64	-63.34
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)=C1	REAL250004991964	0	37	0.0	-50.96	309.15	0.18	-50.78
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)=C1	REAL250004991965	0	37	0.0	-55.36	313.27	0.29	-55.07
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250004991966	0	34	0.0	-75.17	298.15	-1.00	-76.17
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250004991967	0	34	0.0	-58.54	293.38	-0.30	-58.84
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2NCCO[C@H]2C)=C1	REAL250004991968	0	36	-1.0	-46.10	307.12	-2.63	-48.73
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)=C1	REAL250004991968	1	37	0.0	-39.98	310.31	-1.33	-41.31
CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)=C1	REAL250004991969	0	37	0.0	-41.41	305.50	0.35	-41.06
CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=C1	REAL250004991970	0	36	0.0	-57.14	304.33	-0.24	-57.38
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991971	0	35	-1.0	-41.15	300.18	-2.39	-43.54
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991971	1	36	0.0	-43.43	300.22	-2.09	-45.52
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991972	0	35	-1.0	-41.16	300.18	-2.38	-43.54
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991972	1	36	0.0	-45.55	301.20	-2.11	-47.66
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991973	0	36	0.0	-43.16	301.63	-1.73	-44.89
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004991974	0	34	0.0	-39.67	286.18	-1.12	-40.79
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991975	0	36	0.0	-43.02	301.63	-1.73	-44.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004991976	0	38	0.0	-58.32	307.40	-1.08	-59.40
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004991977	0	37	0.0	-37.01	302.58	-0.31	-37.32
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004991978	0	35	0.0	-68.62	297.06	-1.63	-70.25
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCCC1	REAL250004991979	0	37	0.0	-44.92	300.59	-0.54	-45.46
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004991980	0	35	0.0	-47.07	292.30	-0.83	-47.90
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C(N)=N1	REAL250004991981	0	30	-1.0	-47.47	279.13	-2.39	-49.86
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004991982	0	32	0.0	-44.77	276.23	-1.65	-46.42
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004991983	0	35	0.0	-42.87	291.92	-1.06	-43.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004991984	0	38	0.0	-62.92	309.09	-0.16	-63.08
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991985	0	33	-1.0	-45.03	293.77	-2.38	-47.41
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991985	1	34	0.0	-47.09	296.86	-2.05	-49.14
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991986	0	39	0.0	-43.39	323.13	-0.95	-44.34
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991987	0	39	0.0	-43.14	323.13	-0.95	-44.09
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004991988	0	37	0.0	-58.82	309.96	-0.37	-59.19
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991989	0	34	0.0	-56.55	284.18	-1.61	-58.16
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004991990	0	35	0.0	-70.66	291.86	-0.54	-71.20
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991991	0	33	0.0	-67.01	279.71	-2.71	-69.72
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991992	0	39	0.0	-49.72	309.89	-1.99	-51.71
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004991993	0	37	0.0	-50.52	303.07	-1.22	-51.74
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004991994	0	36	-1.0	-50.73	323.31	-1.64	-52.37
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004991994	1	37	0.0	-58.31	326.40	-1.31	-59.62
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004991995	0	31	0.0	-47.55	274.22	-2.89	-50.44
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004991996	0	33	0.0	-60.81	274.41	-2.94	-63.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004991997	0	32	0.0	-74.53	281.88	-2.35	-76.88
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004991998	0	34	0.0	-44.17	288.86	-1.87	-46.04
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C(C)[NH3+]	REAL250004991999	0	39	0.0	-62.21	309.69	-1.22	-63.43
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004992000	0	33	-1.0	-44.41	303.78	-2.40	-46.81
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004992000	1	34	0.0	-52.95	304.91	-2.09	-55.04
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004992001	0	37	0.0	-65.10	302.57	-1.69	-66.79
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004992002	0	38	0.0	-49.24	315.25	-0.05	-49.29
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC[NH2+]1	REAL250004992003	0	37	0.0	-45.55	301.51	-0.23	-45.78
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004992004	0	34	0.0	-57.95	292.39	-1.14	-59.09
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004992005	0	31	0.0	-75.18	286.79	-2.99	-78.17
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004992005	1	30	-1.0	-48.64	283.32	-3.40	-52.04
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004992006	0	30	-1.0	-43.03	272.98	-2.86	-45.89
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992007	0	34	0.0	-68.49	292.22	-3.33	-71.82
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004992008	0	34	0.0	-58.75	292.76	-2.08	-60.83
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004992009	0	35	0.0	-78.00	301.96	-1.58	-79.58
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004992010	0	37	-1.0	-42.95	315.19	-1.26	-44.21
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004992010	1	38	0.0	-49.30	314.56	-0.93	-50.23
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004992011	0	36	0.0	-77.12	314.43	0.00	-77.12
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992012	0	37	0.0	-55.51	308.78	-0.60	-56.11
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004992013	0	34	0.0	-67.73	292.12	-2.17	-69.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004992014	0	34	0.0	-50.62	290.63	-1.42	-52.04
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004992015	0	35	0.0	-57.63	298.22	-3.98	-61.61
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992016	0	36	-1.0	-43.30	316.00	-3.67	-46.97
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004992017	0	34	0.0	-39.50	282.72	-2.14	-41.64
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004992018	0	37	0.0	-65.22	305.24	-1.68	-66.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004992019	0	37	0.0	-45.49	294.38	-1.61	-47.10
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004992020	0	37	0.0	-56.05	298.72	-1.87	-57.92
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004992021	0	37	0.0	-65.55	307.08	-1.60	-67.15
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC[NH2+]1	REAL250004992022	0	37	0.0	-59.77	305.63	-0.62	-60.39
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004992023	0	31	0.0	-55.83	270.96	-2.72	-58.55
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004992024	0	36	0.0	-56.68	297.63	-0.62	-57.30
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004992025	0	38	0.0	-36.05	318.94	0.22	-35.83
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004992026	0	38	0.0	-46.03	310.84	-0.74	-46.77
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004992027	0	35	0.0	-59.21	292.39	-2.61	-61.82
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004992028	0	32	0.0	-43.23	272.76	-1.52	-44.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004992029	0	38	0.0	-69.56	320.45	-0.02	-69.58
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004992030	0	32	0.0	-43.29	272.75	-2.86	-46.15
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992031	0	30	-1.0	-41.35	290.87	-2.58	-43.93
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)OC(C[NH3+])=C1	REAL250004992032	0	34	0.0	-75.84	304.41	-2.30	-78.14
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)OC(CN)=C1	REAL250004992032	1	33	-1.0	-48.53	300.90	-2.70	-51.23
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004992033	0	34	0.0	-45.25	297.65	-2.83	-48.08
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004992034	0	37	0.0	-53.46	319.63	0.12	-53.34
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004992035	0	38	0.0	-55.81	317.11	-0.07	-55.88
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004992036	0	29	-1.0	-47.23	273.96	-6.92	-54.15
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004992036	1	30	0.0	-55.97	277.44	-6.51	-62.48
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004992037	0	31	0.0	-57.72	281.40	-2.56	-60.28
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004992038	0	38	0.0	-54.83	306.34	-0.37	-55.20
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992039	0	38	0.0	-57.90	322.04	-0.11	-58.01
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004992040	0	32	0.0	-39.97	269.61	-1.40	-41.37
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992041	0	37	0.0	-54.09	308.75	-0.84	-54.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004992042	0	35	0.0	-34.90	282.16	-0.09	-34.99
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004992043	0	35	0.0	-56.49	286.05	-1.25	-57.74
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004992044	0	35	0.0	-47.29	293.90	-0.64	-47.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004992045	0	31	0.0	-40.44	266.73	-1.94	-42.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004992046	0	34	0.0	-64.31	285.61	-1.36	-65.67
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004992047	0	30	-1.0	-49.03	277.86	-1.25	-50.28
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004992048	0	30	-1.0	-50.88	277.70	-1.22	-52.10
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004992049	0	34	0.0	-83.61	303.54	-1.06	-84.67
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004992050	0	34	0.0	-57.07	285.54	-1.39	-58.46
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992051	0	32	-1.0	-42.66	276.65	-3.06	-45.72
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992051	1	33	0.0	-46.13	278.65	-2.44	-48.57
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992052	0	35	-1.0	-42.28	300.14	-2.38	-44.66
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992052	1	36	0.0	-45.63	301.20	-2.12	-47.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004992053	0	33	0.0	-69.74	287.53	-2.57	-72.31
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004992054	0	30	-1.0	-45.34	277.19	-7.57	-52.91
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004992055	0	30	-1.0	-45.82	273.14	-0.90	-46.72
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992056	0	39	0.0	-42.42	314.13	-0.31	-42.73
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004992057	0	33	-1.0	-43.23	297.47	-1.48	-44.71
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004992058	0	39	0.0	-73.06	330.53	-1.01	-74.07
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004992059	0	35	-1.0	-45.75	290.09	-2.27	-48.02
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004992060	0	33	-1.0	-44.44	282.51	-2.49	-46.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004992060	1	34	0.0	-47.84	286.47	-2.31	-50.15
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004992061	0	34	0.0	-73.55	303.59	-1.09	-74.64
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004992062	0	36	0.0	-71.16	309.03	-1.79	-72.95
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C=C1N	REAL250004992063	0	33	-1.0	-49.46	295.63	-0.48	-49.94
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=CC=C1N	REAL250004992064	0	33	-1.0	-51.73	295.48	-0.45	-52.18
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004992065	0	33	-1.0	-47.40	301.60	-0.70	-48.10
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004992066	0	33	-1.0	-46.04	300.24	-0.65	-46.69
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004992067	0	37	0.0	-62.23	303.28	-0.62	-62.85
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004992068	0	32	0.0	-41.07	275.78	-1.26	-42.33
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004992069	0	33	-1.0	-44.84	285.26	-2.15	-46.99
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004992069	1	34	0.0	-45.55	286.13	-1.77	-47.32
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992070	0	35	-1.0	-46.30	297.13	-2.37	-48.67
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992070	1	36	0.0	-47.62	299.22	-2.04	-49.66
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004992071	0	31	0.0	-52.91	266.78	-2.14	-55.05
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004992072	0	38	0.0	-63.17	312.47	0.00	-63.17
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004992073	0	31	0.0	-64.78	281.95	-6.29	-71.07
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004992073	1	30	-1.0	-43.05	278.65	-6.70	-49.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004992074	0	36	0.0	-61.88	299.03	-3.46	-65.34
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004992075	0	34	0.0	-43.00	299.48	-0.49	-43.49
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004992076	0	37	0.0	-58.25	299.73	-1.88	-60.13
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004992077	0	34	0.0	-52.33	299.35	-0.78	-53.11
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004992078	0	33	-1.0	-42.60	298.00	-0.21	-42.81
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992079	0	33	0.0	-40.63	283.57	-1.47	-42.10
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992080	0	36	0.0	-52.12	305.12	-0.90	-53.02
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004992081	0	31	0.0	-40.60	276.39	-1.26	-41.86
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004992082	0	34	0.0	-39.27	285.64	-1.12	-40.39
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992083	0	33	-1.0	-46.11	304.20	-2.48	-48.59
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992083	1	34	0.0	-47.53	307.32	-2.15	-49.68
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992084	0	32	-1.0	-43.90	275.61	-2.78	-46.68
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992084	1	33	0.0	-44.15	278.70	-2.45	-46.60
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004992085	0	31	0.0	-43.30	267.86	-2.00	-45.30
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004992086	0	33	-1.0	-45.40	297.50	-1.47	-46.87
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004992087	0	34	0.0	-39.21	285.67	-1.12	-40.33
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992088	0	33	-1.0	-41.69	306.19	-2.46	-44.15
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992088	1	34	0.0	-47.20	307.32	-2.15	-49.35
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992089	0	32	-1.0	-44.40	273.33	-3.06	-47.46
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992089	1	33	0.0	-44.11	277.40	-2.77	-46.88
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992090	0	35	-1.0	-43.92	293.64	-2.14	-46.06
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992090	1	36	0.0	-44.21	295.69	-1.77	-45.98
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004992091	0	32	0.0	-68.99	280.73	-1.40	-70.39
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004992092	0	34	0.0	-39.17	286.96	-1.10	-40.27
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004992093	0	32	0.0	-60.28	277.73	-2.55	-62.83
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004992093	1	31	-1.0	-46.26	274.55	-3.92	-50.18
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004992094	0	31	0.0	-63.31	270.94	-2.95	-66.26
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992095	0	32	-1.0	-45.21	280.96	-2.94	-48.15
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992095	1	33	0.0	-45.80	284.05	-2.61	-48.41
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004992096	0	28	-1.0	-42.75	265.98	-3.32	-46.07
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004992096	1	29	0.0	-40.09	268.52	-2.10	-42.19
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992097	0	33	-1.0	-42.95	295.09	-4.62	-47.57
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992097	1	34	0.0	-48.47	296.22	-4.31	-52.78
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992098	0	35	-1.0	-45.09	302.46	-2.16	-47.25
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992098	1	36	0.0	-45.79	305.54	-1.83	-47.62
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004992099	0	33	-1.0	-45.41	297.48	-1.47	-46.88
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004992100	0	37	0.0	-63.20	303.32	-0.65	-63.85
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004992101	0	37	0.0	-52.76	299.38	-0.98	-53.74
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004992102	0	37	0.0	-43.44	299.36	-0.73	-44.17
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004992103	0	34	0.0	-51.71	285.83	-1.64	-53.35
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC[NH2+]C1	REAL250004992104	0	37	0.0	-53.34	299.71	-0.31	-53.65
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004992105	0	30	-1.0	-43.60	283.30	-1.14	-44.74
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004992106	0	37	0.0	-72.92	305.24	-1.67	-74.59
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004992107	0	37	0.0	-58.67	299.70	-1.86	-60.53
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992108	0	36	0.0	-41.32	293.88	-1.87	-43.19
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004992109	0	29	-1.0	-47.90	272.69	-2.14	-50.04
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004992110	0	30	-1.0	-44.86	264.91	-3.08	-47.94
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004992110	1	31	0.0	-46.98	268.28	-2.81	-49.79
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004992111	0	31	-1.0	-42.88	274.53	-4.84	-47.72
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250004992111	1	32	0.0	-39.18	275.78	-3.46	-42.64
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004992112	0	34	0.0	-42.59	286.10	-1.39	-43.98
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004992113	0	35	0.0	-41.08	294.65	-2.74	-43.82
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004992113	1	34	-1.0	-45.99	294.13	-3.90	-49.89
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004992114	0	31	-1.0	-42.52	273.82	-4.89	-47.41
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250004992114	1	32	0.0	-39.15	275.77	-3.47	-42.62
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004992115	0	26	-1.0	-46.66	263.15	-3.05	-49.71
CN1N=CC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004992116	0	31	0.0	-61.07	278.34	-3.68	-64.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004992117	0	36	0.0	-62.29	300.40	-2.19	-64.48
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992118	0	33	0.0	-63.82	284.00	-2.63	-66.45
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC[NH2+]1	REAL250004992119	0	38	0.0	-41.01	315.49	0.41	-40.60
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004992120	0	37	0.0	-37.74	296.64	-0.65	-38.39
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004992121	0	33	0.0	-59.42	276.60	-2.98	-62.40
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004992122	0	31	-1.0	-52.64	286.45	-2.68	-55.32
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004992123	0	31	0.0	-75.41	286.52	-2.99	-78.40
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004992123	1	30	-1.0	-47.22	283.05	-3.39	-50.61
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004992124	0	35	0.0	-42.49	292.18	-1.20	-43.69
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004992125	0	31	0.0	-55.23	273.59	-2.11	-57.34
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004992126	0	36	0.0	-60.67	298.59	-3.78	-64.45
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004992127	0	34	0.0	-41.83	287.44	-1.55	-43.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004992128	0	30	-1.0	-42.12	279.42	-0.82	-42.94
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992129	0	30	-1.0	-43.20	273.87	-5.38	-48.58
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004992130	0	35	0.0	-56.93	296.59	-0.97	-57.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004992131	0	29	-1.0	-44.00	270.22	-3.32	-47.32
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004992132	0	36	0.0	-67.78	290.98	-2.14	-69.92
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004992133	0	35	0.0	-64.47	298.09	-0.78	-65.25
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004992134	0	31	0.0	-52.80	269.34	-2.43	-55.23
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992135	0	31	0.0	-61.51	274.69	-3.89	-65.40
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992136	0	29	0.0	-44.58	272.15	-1.48	-46.06
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992136	1	28	-1.0	-45.22	269.17	-2.86	-48.08
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004992137	0	38	0.0	-44.18	314.87	1.00	-43.18
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004992138	0	32	0.0	-65.39	293.92	-3.88	-69.27
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004992138	1	31	-1.0	-42.59	290.42	-4.27	-46.86
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004992139	0	30	-1.0	-42.87	278.04	-2.29	-45.16
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004992140	0	30	-1.0	-53.53	281.24	-2.82	-56.35
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992141	0	33	-1.0	-48.16	293.87	-0.57	-48.73
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004992142	0	38	0.0	-60.17	317.41	-2.42	-62.59
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992143	0	38	-1.0	-45.18	316.33	-1.78	-46.96
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992143	1	39	0.0	-45.04	319.43	-1.45	-46.49
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992144	0	36	0.0	-42.07	305.69	-0.54	-42.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CCC1	REAL250004992145	0	34	0.0	-44.35	284.27	-1.15	-45.50
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992146	0	33	0.0	-41.10	283.28	-1.48	-42.58
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992147	0	36	0.0	-40.76	304.78	-0.71	-41.47
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992148	0	34	0.0	-38.92	293.27	-0.76	-39.68
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004992149	0	35	0.0	-66.27	297.61	-2.02	-68.29
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992150	0	37	0.0	-54.86	302.02	-0.77	-55.63
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004992151	0	33	0.0	-82.26	303.14	-4.71	-86.97
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004992152	0	34	0.0	-61.38	286.05	-1.30	-62.68
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004992153	0	32	0.0	-62.45	277.66	-2.54	-64.99
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004992153	1	31	-1.0	-45.99	273.52	-3.88	-49.87
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004992154	0	29	-1.0	-51.29	273.77	-2.26	-53.55
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004992155	0	34	0.0	-43.80	285.52	-2.15	-45.95
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004992156	0	35	0.0	-45.86	291.69	-2.91	-48.77
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004992156	1	34	-1.0	-42.49	288.64	-4.28	-46.77
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004992157	0	33	-1.0	-42.13	293.53	-2.18	-44.31
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004992157	1	34	0.0	-46.04	293.98	-1.82	-47.86
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004992158	0	37	0.0	-63.90	309.48	-0.60	-64.50
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004992159	0	28	-1.0	-49.67	268.48	-4.11	-53.78
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992160	0	36	-1.0	-44.92	315.27	-1.59	-46.51
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992160	1	37	0.0	-46.49	318.36	-1.26	-47.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004992161	0	32	0.0	-59.98	277.72	-2.56	-62.54
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004992161	1	31	-1.0	-46.05	273.51	-3.87	-49.92
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004992162	0	39	0.0	-41.44	310.19	-1.50	-42.94
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004992163	0	37	0.0	-48.83	299.33	-0.89	-49.72
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004992164	0	33	-1.0	-41.46	287.75	-2.42	-43.88
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004992164	1	34	0.0	-47.15	290.42	-2.04	-49.19
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992165	0	33	0.0	-56.05	283.66	-1.60	-57.65
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004992166	0	33	-1.0	-45.62	296.82	-0.54	-46.16
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992167	0	33	0.0	-42.36	280.46	-1.59	-43.95
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004992168	0	31	0.0	-63.71	270.27	-2.98	-66.69
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004992169	0	37	0.0	-44.52	298.40	-0.58	-45.10
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004992170	0	33	0.0	-62.01	278.22	-2.85	-64.86
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004992171	0	29	-1.0	-53.64	273.59	-3.11	-56.75
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004992172	0	34	0.0	-43.64	295.02	-0.96	-44.60
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004992173	0	37	0.0	-65.29	295.89	-0.87	-66.16
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004992174	0	37	0.0	-39.56	305.96	-0.53	-40.09
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004992175	0	37	0.0	-52.77	295.65	-0.79	-53.56
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004992176	0	33	0.0	-66.64	298.88	-2.92	-69.56
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004992176	1	32	-1.0	-44.95	295.46	-3.33	-48.28
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992177	0	36	0.0	-64.61	309.27	-0.69	-65.30
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004992178	0	32	-1.0	-52.72	293.69	-2.26	-54.98
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=C1	REAL250004992179	0	33	-1.0	-49.11	297.77	-0.33	-49.44
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992180	0	38	-1.0	-45.16	320.02	-1.64	-46.80
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992180	1	39	0.0	-46.00	323.11	-1.31	-47.31
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004992181	0	37	0.0	-61.43	306.00	-1.61	-63.04
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004992182	0	38	0.0	-38.30	302.34	-0.21	-38.51
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004992183	0	39	0.0	-40.20	310.23	-1.50	-41.70
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004992184	0	28	-1.0	-39.82	264.01	-3.49	-43.31
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004992184	1	29	0.0	-38.41	265.59	-2.09	-40.50
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992185	0	34	0.0	-42.02	281.52	-1.26	-43.28
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004992186	0	30	-1.0	-44.95	277.19	-7.57	-52.52
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004992187	0	36	-1.0	-43.19	303.15	-1.88	-45.07
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004992187	1	37	0.0	-48.19	305.19	-1.69	-49.88
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004992188	0	34	-1.0	-43.42	292.30	-4.15	-47.57
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004992188	1	35	0.0	-51.02	290.60	-3.77	-54.79
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992189	0	39	0.0	-42.70	314.80	-1.35	-44.05
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992190	0	32	-1.0	-41.36	295.02	-3.64	-45.00
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004992191	0	32	0.0	-38.71	272.77	-4.70	-43.41
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004992192	0	32	-1.0	-45.85	273.75	-3.42	-49.27
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004992192	1	33	0.0	-55.91	285.57	-3.03	-58.94
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992193	0	34	0.0	-41.73	294.58	-4.17	-45.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004992194	0	35	0.0	-55.78	294.42	-0.62	-56.40
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004992195	0	30	-1.0	-45.97	270.98	-2.96	-48.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004992195	1	31	0.0	-44.35	273.28	-2.49	-46.84
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992196	0	36	-1.0	-46.00	298.54	-1.99	-47.99
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992196	1	37	0.0	-53.35	300.59	-1.66	-55.01
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992197	0	37	0.0	-58.14	301.95	-1.18	-59.32
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004992198	0	33	0.0	-42.26	293.39	-4.40	-46.66
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004992198	1	32	-1.0	-38.14	289.93	-4.79	-42.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004992199	0	33	0.0	-74.13	298.57	-2.89	-77.02
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004992200	0	34	-1.0	-47.14	298.42	-4.13	-51.27
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004992201	0	35	0.0	-70.58	298.36	-2.89	-73.47
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992202	0	33	0.0	-66.71	283.20	-2.85	-69.56
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004992203	0	38	0.0	-58.78	311.39	-0.59	-59.37
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004992204	0	37	0.0	-58.22	309.94	-0.31	-58.53
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)CC1	REAL250004992205	0	31	0.0	-45.18	271.35	-1.36	-46.54
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992206	0	35	-1.0	-45.07	302.46	-2.16	-47.23
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992206	1	36	0.0	-45.78	305.55	-1.82	-47.60
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004992207	0	29	-1.0	-46.39	273.06	-2.14	-48.53
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004992208	0	34	-1.0	-46.36	292.85	-5.84	-52.20
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004992208	1	35	0.0	-46.67	294.61	-5.62	-52.29
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004992209	0	33	-1.0	-41.03	284.34	-2.05	-43.08
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004992210	0	33	0.0	-42.47	284.03	-3.52	-45.99
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004992210	1	32	-1.0	-43.78	280.75	-4.73	-48.51
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004992211	0	34	0.0	-64.56	287.36	-2.37	-66.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004992212	0	29	0.0	-61.96	261.78	-2.25	-64.21
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004992213	0	32	-1.0	-41.59	296.18	-1.85	-43.44
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004992214	0	32	0.0	-60.65	276.97	-1.33	-61.98
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992215	0	30	-1.0	-44.95	272.70	-3.17	-48.12
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992215	1	31	0.0	-43.43	276.86	-2.85	-46.28
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992216	0	30	-1.0	-49.31	268.57	-6.88	-56.19
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004992217	0	38	0.0	-42.11	298.00	-1.04	-43.15
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992218	0	30	-1.0	-49.31	268.57	-6.88	-56.19
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004992219	0	34	0.0	-57.28	285.54	-1.39	-58.67
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004992220	0	35	0.0	-67.48	303.07	-1.60	-69.08
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004992221	0	38	0.0	-59.74	317.46	-0.20	-59.94
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004992222	0	38	0.0	-41.18	303.22	-0.50	-41.68
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004992223	0	31	0.0	-51.64	282.92	-3.06	-54.70
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004992223	1	30	-1.0	-45.02	279.46	-3.46	-48.48
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004992224	0	38	0.0	-40.73	311.15	-0.20	-40.93
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004992225	0	37	0.0	-45.67	300.20	-0.82	-46.49
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004992226	0	38	0.0	-37.81	317.95	0.22	-37.59
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992227	0	31	-1.0	-41.92	284.36	-1.09	-43.01
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004992228	0	34	-1.0	-42.49	297.06	-4.13	-46.62
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992229	0	37	0.0	-42.26	295.80	-0.57	-42.83
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C1	REAL250004992230	0	37	0.0	-57.08	305.34	-0.74	-57.82
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004992231	0	31	0.0	-72.60	289.06	-2.78	-75.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004992232	0	34	0.0	-40.86	291.68	-1.76	-42.62
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004992233	0	34	0.0	-40.59	291.67	-1.77	-42.36
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004992234	0	34	0.0	-40.64	293.70	-0.98	-41.62
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C[NH2+]1	REAL250004992235	0	37	0.0	-44.76	300.36	-0.71	-45.47
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004992236	0	31	0.0	-49.35	281.26	-3.11	-52.46
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)[NH2+]C1	REAL250004992237	0	37	0.0	-38.81	306.94	-0.61	-39.42
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992238	0	33	0.0	-50.09	298.80	-3.16	-53.25
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992238	1	32	-1.0	-43.03	295.33	-3.49	-46.52
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992239	0	35	-1.0	-46.79	289.89	-2.54	-49.33
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992239	1	36	0.0	-48.72	291.93	-2.20	-50.92
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004992240	0	38	0.0	-39.52	313.62	-0.17	-39.69
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004992241	0	34	0.0	-43.52	291.13	-1.55	-45.07
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=NN2C)[NH2+]C1	REAL250004992242	0	37	0.0	-44.18	299.44	-0.78	-44.96
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004992243	0	34	0.0	-65.64	299.29	-3.97	-69.61
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004992244	0	35	0.0	-44.52	296.91	-0.59	-45.11
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004992245	0	38	0.0	-42.68	304.42	-0.44	-43.12
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004992246	0	30	-1.0	-50.63	280.96	-3.21	-53.84
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004992247	0	35	0.0	-65.08	303.06	-1.58	-66.66
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004992248	0	34	0.0	-65.55	294.97	-2.16	-67.71
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004992249	0	37	0.0	-69.11	313.87	-1.40	-70.51
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004992250	0	34	0.0	-66.79	291.72	-2.24	-69.03
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004992251	0	34	0.0	-52.88	286.36	-2.39	-55.27
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992252	0	32	-1.0	-44.28	294.97	-3.56	-47.84
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004992253	0	38	0.0	-55.92	319.77	-0.73	-56.65
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=NN2C)[NH2+]1	REAL250004992254	0	37	0.0	-36.44	305.62	-0.37	-36.81
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004992255	0	38	0.0	-40.44	300.89	-0.56	-41.00
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004992256	0	38	0.0	-64.05	309.13	-0.10	-64.15
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004992257	0	38	0.0	-59.89	310.40	-0.49	-60.38
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992258	0	36	0.0	-63.19	302.45	-1.82	-65.01
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004992259	0	34	0.0	-63.09	292.94	-1.92	-65.01
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992260	0	33	0.0	-53.10	287.96	-1.43	-54.53
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004992261	0	37	-1.0	-47.88	306.64	-1.25	-49.13
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004992261	1	38	0.0	-46.13	309.21	-1.15	-47.28
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004992262	0	37	0.0	-65.22	305.24	-1.68	-66.90
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992263	0	33	-1.0	-46.43	289.98	-4.53	-50.96
CC(C(=O)[N-]S(=O)(=O)C1=CC=NN1C)C1CC[NH2+]C1	REAL250004992264	0	37	0.0	-52.99	305.94	-0.85	-53.84
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004992265	0	37	0.0	-42.88	309.28	-1.00	-43.88
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004992266	0	37	0.0	-39.63	308.07	-0.84	-40.47
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004992267	0	35	0.0	-45.72	295.05	-3.56	-49.28
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004992268	0	31	-1.0	-42.61	274.85	-2.62	-45.23
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004992268	1	32	0.0	-46.44	278.43	-2.37	-48.81
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004992269	0	30	0.0	-65.61	272.50	-3.32	-68.93
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992270	0	39	0.0	-56.61	315.21	-1.01	-57.62
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004992271	0	36	-1.0	-45.14	298.87	-1.79	-46.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004992271	1	37	0.0	-46.84	301.27	-1.32	-48.16
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)=N1	REAL250004992272	0	30	-1.0	-53.02	279.03	-3.39	-56.41
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004992273	0	38	0.0	-42.33	309.48	-0.09	-42.42
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004992274	0	37	0.0	-61.71	305.18	-1.80	-63.51
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992275	0	36	-1.0	-46.12	314.99	-3.68	-49.80
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992275	1	37	0.0	-48.11	318.07	-3.34	-51.45
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004992276	0	37	0.0	-39.43	307.05	-0.83	-40.26
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004992277	0	35	0.0	-64.95	299.81	-3.93	-68.88
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992278	0	34	0.0	-52.79	300.75	-0.87	-53.66
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004992279	0	37	0.0	-48.76	303.27	-0.65	-49.41
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004992280	0	38	-1.0	-46.25	309.59	-1.67	-47.92
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004992280	1	39	0.0	-43.48	312.34	-1.38	-44.86
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004992281	0	37	0.0	-66.99	307.63	-1.78	-68.77
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992282	0	33	-1.0	-46.00	299.92	-3.92	-49.92
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992283	0	36	-1.0	-44.03	313.66	-0.98	-45.01
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004992284	0	33	0.0	-79.91	299.52	-2.99	-82.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004992285	0	29	-1.0	-48.48	277.55	-4.17	-52.65
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004992285	1	30	0.0	-80.63	280.97	-3.75	-84.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004992286	0	34	0.0	-54.76	284.76	-2.13	-56.89
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004992287	0	38	0.0	-54.23	308.67	-0.01	-54.24
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004992288	0	38	0.0	-43.47	299.56	-1.09	-44.56
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004992289	0	38	0.0	-44.44	314.67	-0.05	-44.49
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992290	0	33	-1.0	-41.42	297.80	-2.67	-44.09
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004992291	0	32	0.0	-65.17	282.15	-2.21	-67.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004992292	0	34	-1.0	-40.57	298.46	-2.77	-43.34
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004992292	1	35	0.0	-53.78	301.43	-1.47	-55.25
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250004992293	0	30	-1.0	-46.34	275.77	-3.32	-49.66
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992294	0	39	0.0	-43.08	318.79	-1.22	-44.30
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004992295	0	35	0.0	-45.62	290.96	-1.96	-47.58
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=NN2C)O1	REAL250004992295	1	34	-1.0	-41.86	287.89	-3.30	-45.16
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004992296	0	31	0.0	-65.60	285.27	-4.87	-70.47
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004992296	1	31	0.0	-81.88	285.17	-4.86	-86.74
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004992296	1	30	-1.0	-42.49	281.80	-5.29	-47.78
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004992297	0	37	0.0	-38.94	303.57	-0.35	-39.29
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004992298	0	38	0.0	-66.92	310.61	-0.58	-67.50
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992299	0	30	-1.0	-43.13	273.87	-5.38	-48.51
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992300	0	36	0.0	-41.32	293.88	-1.87	-43.19
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992301	0	36	0.0	-42.91	296.78	-1.98	-44.89
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004992302	0	37	0.0	-38.93	303.58	-0.34	-39.27
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004992303	0	35	0.0	-43.77	299.18	-1.26	-45.03
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992304	0	39	0.0	-44.57	318.67	-1.37	-45.94
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004992305	0	37	0.0	-65.10	304.68	-0.71	-65.81
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004992306	0	30	-1.0	-48.04	269.68	-2.30	-50.34
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004992307	0	35	0.0	-65.05	297.50	-0.91	-65.96
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004992308	0	38	0.0	-55.17	316.53	-0.52	-55.69
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004992309	0	38	0.0	-57.89	313.19	0.45	-57.44
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004992310	0	35	0.0	-45.66	286.55	-3.93	-49.59
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992311	0	33	0.0	-42.95	280.13	-2.49	-45.44
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992312	0	33	0.0	-42.81	280.14	-2.49	-45.30
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004992313	0	34	0.0	-49.81	286.64	-2.36	-52.17
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004992314	0	37	-1.0	-45.72	308.97	-1.24	-46.96
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004992314	1	38	0.0	-46.03	311.45	-0.62	-46.65
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004992315	0	33	0.0	-71.60	289.15	-4.56	-76.16
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992316	0	33	-1.0	-43.12	304.84	-2.37	-45.49
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004992317	0	30	-1.0	-52.50	281.47	-1.14	-53.64
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004992318	0	38	0.0	-66.05	314.85	-0.37	-66.42
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004992319	0	26	-1.0	-40.95	246.73	-4.37	-45.32
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992320	0	34	0.0	-65.42	303.06	-3.02	-68.44
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992320	1	33	-1.0	-43.29	299.59	-3.41	-46.70
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992321	0	33	-1.0	-43.18	295.72	-4.42	-47.60
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004992322	0	33	-1.0	-47.76	300.10	-3.14	-50.90
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004992322	1	33	-1.0	-43.10	300.80	-3.19	-46.29
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992323	0	32	-1.0	-45.18	280.96	-2.94	-48.12
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992323	1	33	0.0	-44.33	284.09	-2.61	-46.94
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004992324	0	37	0.0	-54.24	301.66	-1.00	-55.24
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992325	0	33	0.0	-67.58	287.68	-2.80	-70.38
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004992326	0	33	0.0	-83.34	302.48	-2.98	-86.32
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004992327	0	34	0.0	-48.78	287.18	-1.80	-50.58
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004992328	0	35	0.0	-55.21	292.56	-2.00	-57.21
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004992329	0	35	0.0	-70.21	294.40	-0.98	-71.19
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004992330	0	35	0.0	-65.62	298.80	-4.01	-69.63
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004992331	0	38	0.0	-69.72	306.60	-1.02	-70.74
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004992332	0	35	0.0	-65.77	291.80	-0.69	-66.46
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004992333	0	38	0.0	-53.87	308.71	-0.43	-54.30
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004992334	0	34	0.0	-63.76	290.13	-2.43	-66.19
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004992335	0	35	0.0	-66.67	300.99	-1.48	-68.15
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004992336	0	31	-1.0	-48.94	286.04	-3.28	-52.22
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004992336	1	32	0.0	-67.20	289.55	-1.79	-68.99
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004992337	0	38	0.0	-66.53	314.90	-1.08	-67.61
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004992338	0	37	0.0	-55.18	303.65	-1.11	-56.29
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004992339	0	37	0.0	-62.45	310.71	-1.79	-64.24
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004992340	0	35	0.0	-47.51	292.85	-1.01	-48.52
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004992341	0	38	0.0	-36.24	294.03	0.18	-36.06
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004992342	0	35	0.0	-53.16	296.49	-0.94	-54.10
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004992343	0	34	0.0	-72.15	293.30	-2.14	-74.29
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004992344	0	34	0.0	-66.31	296.68	-2.11	-68.42
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004992345	0	32	0.0	-72.38	281.94	-2.23	-74.61
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004992346	0	38	0.0	-52.35	307.69	-1.27	-53.62
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004992347	0	32	0.0	-56.26	277.17	-1.54	-57.80
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004992348	0	30	-1.0	-39.26	276.22	-2.85	-42.11
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992349	0	34	-1.0	-42.76	291.58	-3.81	-46.57
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250004992349	1	35	0.0	-38.73	293.07	-2.50	-41.23
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004992350	0	35	0.0	-39.76	288.63	-0.84	-40.60
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004992351	0	37	-1.0	-43.01	312.78	-1.07	-44.08
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004992351	1	38	0.0	-48.51	316.61	-0.65	-49.16
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004992352	0	34	0.0	-79.16	308.09	-3.19	-82.35
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=NN2C)C[NH2+]1	REAL250004992353	0	34	0.0	-57.72	289.47	-1.53	-59.25
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992354	0	45	0.0	-55.36	347.68	1.79	-53.57
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992355	0	38	-1.0	-46.25	311.60	0.28	-45.97
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992355	1	39	0.0	-45.83	312.02	0.79	-45.04
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992356	0	38	-1.0	-49.58	309.57	0.21	-49.37
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992356	1	39	0.0	-44.23	312.67	0.54	-43.69
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992357	0	39	0.0	-41.95	313.10	0.89	-41.06
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992358	0	37	0.0	-39.84	298.36	1.54	-38.30
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992359	0	39	0.0	-42.00	313.10	0.89	-41.11
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)CC3CCC3)CC12	REAL250004992360	0	41	0.0	-73.90	319.07	1.59	-72.31
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992361	0	40	0.0	-38.21	314.97	2.27	-35.94
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)[C@H]2C[C@H]21	REAL250004992362	0	38	0.0	-73.17	309.34	0.99	-72.18
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCC1	REAL250004992363	0	40	0.0	-49.24	312.01	2.12	-47.12
O=C([N-]S(=O)(=O)CC1CCC1)C12CCC1CC[NH2+]2	REAL250004992364	0	38	0.0	-48.41	302.34	1.91	-46.50
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C(N)=N1	REAL250004992365	0	33	-1.0	-53.61	290.55	0.27	-53.34
O=C([N-]S(=O)(=O)CC1CCC1)C12CC(C1)C[NH2+]2	REAL250004992366	0	35	0.0	-49.59	288.62	1.00	-48.59
O=C([N-]S(=O)(=O)CC1CCC1)C12CCC(C[NH2+]1)C2	REAL250004992367	0	38	0.0	-47.66	303.62	1.61	-46.05
O=C([N-]S(=O)(=O)CC1CCC1)C12CC1C[NH2+]CCC2	REAL250004992368	0	41	0.0	-66.42	320.50	2.50	-63.92
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992369	0	36	-1.0	-49.37	305.24	0.28	-49.09
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992369	1	37	0.0	-45.67	308.32	0.61	-45.06
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992370	0	42	0.0	-41.98	334.60	1.67	-40.31
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)S1	REAL250004992371	0	34	0.0	-83.14	306.63	0.67	-82.47
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992372	0	42	0.0	-42.07	334.60	1.67	-40.40
N#CC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC[NH2+]CC1	REAL250004992373	0	41	0.0	-63.64	332.38	2.10	-61.54
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992374	0	40	0.0	-60.32	321.44	2.28	-58.04
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992375	0	38	0.0	-40.29	314.71	2.02	-38.27
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992376	0	37	0.0	-58.32	299.91	1.16	-57.16
O=C([N-]S(=O)(=O)CC1CCC1)C1=CCC[NH2+]CC1	REAL250004992377	0	38	0.0	-73.98	303.30	2.13	-71.85
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992378	0	42	0.0	-50.32	321.35	0.68	-49.64
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992379	0	43	0.0	-43.52	320.14	1.23	-42.29
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992380	0	40	0.0	-51.76	314.48	1.45	-50.31
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992381	0	39	-1.0	-48.98	329.67	2.91	-46.07
COCC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC[NH2+]C1	REAL250004992382	0	41	0.0	-52.84	329.52	0.56	-52.28
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992383	0	39	-1.0	-50.34	336.73	1.05	-49.29
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992383	1	40	0.0	-56.51	337.86	1.35	-55.16
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992384	0	35	0.0	-80.43	293.31	0.34	-80.09
CN1CC(C(=O)[N-]S(=O)(=O)CC2CCC2)NCC1=O	REAL250004992385	0	37	-1.0	-46.19	311.33	-1.86	-48.05
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992386	0	37	0.0	-42.81	298.73	0.90	-41.91
CC(C)C(C(=O)[N-]S(=O)(=O)CC1CCC1)C(C)[NH3+]	REAL250004992387	0	42	0.0	-46.12	320.72	1.56	-44.56
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992388	0	45	0.0	-63.82	333.11	1.58	-62.24
N#CCCCC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992389	0	36	-1.0	-47.64	315.23	0.26	-47.38
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992389	1	37	0.0	-51.19	316.36	0.57	-50.62
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992390	0	40	0.0	-73.63	312.51	0.93	-72.70
O=C([N-]S(=O)(=O)CC1CCC1)C1CC12CCC[NH2+]C2	REAL250004992391	0	41	0.0	-50.00	326.70	2.61	-47.39
CCC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC[NH2+]1	REAL250004992392	0	40	0.0	-46.99	312.97	2.44	-44.55
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992393	0	37	0.0	-60.19	303.38	1.48	-58.71
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=CO1	REAL250004992394	0	34	0.0	-78.30	298.25	-0.32	-78.62
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=CO1	REAL250004992394	1	33	-1.0	-53.74	294.78	-0.72	-54.46
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992395	0	33	-1.0	-49.15	285.42	-0.24	-49.39
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992396	0	40	0.0	-76.34	343.70	1.46	-74.88
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992397	0	37	0.0	-69.59	303.71	-0.74	-70.33
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004992398	0	37	0.0	-60.97	304.13	0.56	-60.41
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3CCC3)(C1)C2	REAL250004992399	0	38	0.0	-84.54	314.41	1.06	-83.48
NC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC2(CCC2)C1	REAL250004992400	0	40	-1.0	-51.48	322.73	1.47	-50.01
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC2(CCC2)C1	REAL250004992400	1	41	0.0	-49.88	326.39	1.74	-48.14
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CCC1	REAL250004992401	0	39	0.0	-83.08	325.86	2.70	-80.38
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992402	0	45	0.0	-47.44	338.32	1.58	-45.86
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992403	0	40	0.0	-57.00	318.30	1.96	-55.04
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992404	0	37	0.0	-71.49	303.55	0.49	-71.00
O=C([N-]S(=O)(=O)CC1CCC1)C(F)C1CC[NH2+]C1	REAL250004992405	0	37	0.0	-53.34	302.39	1.26	-52.08
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992406	0	38	0.0	-51.61	305.93	-1.50	-53.11
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992407	0	39	-1.0	-47.67	327.48	-1.01	-48.68
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992408	0	37	0.0	-40.11	294.06	0.52	-39.59
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992409	0	40	0.0	-68.59	317.71	0.94	-67.65
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992410	0	40	0.0	-46.45	306.75	0.92	-45.53
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992411	0	40	0.0	-57.63	311.10	0.72	-56.91
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992412	0	43	0.0	-43.48	323.33	1.83	-41.65
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992413	0	40	0.0	-69.34	318.59	1.00	-68.34
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)CC[NH2+]1	REAL250004992414	0	40	0.0	-64.00	318.07	2.01	-61.99
O=C([N-]S(=O)(=O)CC1CCC1)C1=CC=NC2=C1CCN2	REAL250004992415	0	36	-1.0	-51.98	307.49	1.90	-50.08
O=C([N-]S(=O)(=O)CC1CCC1)C1CC2C=CC1[NH2+]C2	REAL250004992416	0	39	0.0	-36.65	306.26	2.35	-34.30
O=C([N-]S(=O)(=O)CC1CCC1)C1CCC(C2CC2)[NH2+]1	REAL250004992417	0	41	0.0	-37.37	330.34	2.88	-34.49
O=C([N-]S(=O)(=O)CC1CCC1)C1[NH2+]CC12CCCC2	REAL250004992418	0	41	0.0	-42.73	321.55	2.12	-40.61
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992419	0	41	0.0	-52.58	330.04	0.32	-52.26
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992420	0	38	0.0	-65.20	304.76	-0.11	-65.31
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004992421	0	35	0.0	-44.52	284.14	1.14	-43.38
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992422	0	41	0.0	-72.52	331.92	2.65	-69.87
O=C([N-]S(=O)(=O)CC1CCC1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004992423	0	39	0.0	-61.95	313.09	-0.19	-62.14
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCOC1	REAL250004992424	0	41	0.0	-58.12	315.64	0.03	-58.09
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992425	0	35	0.0	-47.90	285.23	-0.37	-48.27
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992426	0	33	-1.0	-47.74	299.51	0.06	-47.68
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC2)OC(C[NH3+])=C1	REAL250004992427	0	37	0.0	-81.23	315.84	0.32	-80.91
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC2)OC(CN)=C1	REAL250004992427	1	36	-1.0	-53.34	312.38	-0.07	-53.41
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992428	0	37	0.0	-46.50	310.09	-0.23	-46.73
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCC1	REAL250004992429	0	40	0.0	-53.44	331.11	2.78	-50.66
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)CC1CCC1	REAL250004992430	0	41	0.0	-59.56	328.68	2.60	-56.96
NCC1=C(C(=O)[N-]S(=O)(=O)CC2CCC2)N=CO1	REAL250004992431	0	32	-1.0	-51.78	285.40	-4.27	-56.05
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC2)N=CO1	REAL250004992431	1	33	0.0	-56.37	288.86	-3.88	-60.25
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1(F)F	REAL250004992432	0	34	0.0	-58.73	293.82	-0.01	-58.74
O=C([N-]S(=O)(=O)CC1CCC1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004992433	0	41	0.0	-58.14	318.83	2.24	-55.90
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992434	0	41	0.0	-62.07	334.44	2.52	-59.55
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992435	0	43	0.0	-68.77	324.69	1.45	-67.32
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004992436	0	35	0.0	-43.25	283.02	1.25	-42.00
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992437	0	40	0.0	-54.04	318.59	1.84	-52.20
O=C([N-]S(=O)(=O)CC1CCC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004992438	0	38	0.0	-35.51	294.15	2.53	-32.98
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004992439	0	38	0.0	-59.90	297.35	1.38	-58.52
O=C([N-]S(=O)(=O)CC1CCC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004992440	0	38	0.0	-48.28	303.91	2.09	-46.19
O=C([N-]S(=O)(=O)CC1CCC1)C1CC[NH2+]CC1	REAL250004992441	0	37	0.0	-66.30	297.09	1.30	-65.00
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250004992442	0	33	-1.0	-55.53	289.29	1.42	-54.11
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=C1	REAL250004992443	0	33	-1.0	-56.19	289.16	1.44	-54.75
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=C1	REAL250004992444	0	37	0.0	-87.78	315.01	1.60	-86.18
O=C([N-]S(=O)(=O)CC1CCC1)C1CCC[NH2+]C1	REAL250004992445	0	37	0.0	-61.72	296.97	1.27	-60.45
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992446	0	39	-1.0	-49.84	330.37	1.96	-47.88
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992447	0	38	-1.0	-49.56	309.56	0.21	-49.35
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992447	1	39	0.0	-46.00	312.02	0.79	-45.21
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992448	0	33	-1.0	-48.85	288.66	-4.91	-53.76
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992449	0	33	-1.0	-51.22	284.57	1.72	-49.50
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992450	0	42	0.0	-42.20	329.28	2.59	-39.61
N[C@H](C(=O)[N-]S(=O)(=O)CC1CCC1)C1=CC=CC=C1	REAL250004992451	0	36	-1.0	-48.59	308.90	1.20	-47.39
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992452	0	42	0.0	-76.47	341.99	1.65	-74.82
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992453	0	38	-1.0	-46.26	303.52	0.41	-45.85
NC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCC1	REAL250004992454	0	36	-1.0	-48.72	293.98	0.16	-48.56
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCC1	REAL250004992454	1	37	0.0	-52.37	297.90	0.36	-52.01
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CCC1)C1=CC=CC=C1	REAL250004992455	0	40	0.0	-40.78	329.77	2.37	-38.41
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250004992456	0	37	0.0	-77.51	315.02	1.59	-75.92
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992457	0	39	0.0	-73.94	320.49	0.87	-73.07
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=C1N	REAL250004992458	0	36	-1.0	-56.09	307.05	2.19	-53.90
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=CC=C1N	REAL250004992459	0	36	-1.0	-57.23	306.94	2.21	-55.02
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CCC2)C=C1	REAL250004992460	0	36	-1.0	-51.43	311.67	2.02	-49.41
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250004992461	0	36	-1.0	-51.50	311.67	2.01	-49.49
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CCC1	REAL250004992462	0	40	0.0	-64.01	314.74	1.99	-62.02
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004992463	0	35	0.0	-42.72	288.43	1.35	-41.37
O=C([N-]S(=O)(=O)CC1CCC1)C1=CC=C2NCCC2=C1	REAL250004992464	0	37	-1.0	-56.77	314.16	2.75	-54.02
CC(N)(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC1	REAL250004992465	0	36	-1.0	-48.20	297.68	0.56	-47.64
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC1	REAL250004992465	1	37	0.0	-49.08	300.00	0.84	-48.24
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992466	0	38	-1.0	-50.62	308.34	0.24	-50.38
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992466	1	39	0.0	-48.53	310.95	0.66	-47.87
O=C([N-]S(=O)(=O)CC1CCC1)C1CC12CC[NH2+]CC2	REAL250004992467	0	41	0.0	-64.76	325.28	2.55	-62.21
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992468	0	34	0.0	-66.22	293.41	-3.64	-69.86
NCC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992468	1	33	-1.0	-46.62	290.11	-4.04	-50.66
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CCC1	REAL250004992469	0	39	0.0	-63.59	310.50	-0.85	-64.44
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCC1	REAL250004992470	0	37	0.0	-41.54	309.54	2.23	-39.31
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004992471	0	40	0.0	-60.00	311.18	0.75	-59.25
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCC1	REAL250004992472	0	37	0.0	-52.42	309.41	1.94	-50.48
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992473	0	36	-1.0	-46.80	309.46	2.44	-44.36
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992474	0	39	0.0	-52.49	316.59	1.76	-50.73
COC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC[NH2+]CC1	REAL250004992475	0	41	0.0	-52.39	315.98	0.07	-52.32
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1CCCC[NH2+]1	REAL250004992476	0	37	0.0	-40.26	297.06	1.56	-38.70
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992477	0	36	-1.0	-46.73	317.61	0.21	-46.52
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992477	1	37	0.0	-47.86	318.76	0.51	-47.35
N[C@@H](C(=O)[N-]S(=O)(=O)CC1CCC1)C1=CC=CC=C1	REAL250004992478	0	36	-1.0	-51.10	308.93	1.20	-49.90
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1CCCC[NH2+]1	REAL250004992479	0	37	0.0	-40.67	297.48	1.47	-39.20
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992480	0	36	-1.0	-50.25	315.67	0.18	-50.07
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992480	1	37	0.0	-47.99	318.76	0.51	-47.48
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992481	0	38	-1.0	-49.38	305.03	0.55	-48.83
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992481	1	39	0.0	-44.89	308.14	0.87	-44.02
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004992482	0	35	0.0	-70.97	290.76	1.31	-69.66
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992483	0	37	0.0	-40.16	298.39	1.53	-38.63
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992484	0	43	0.0	-68.19	337.17	2.71	-65.48
O=C([N-]S(=O)(=O)CC1CCC1)C1C[NH2+]CCO1	REAL250004992485	0	35	0.0	-64.71	289.15	-0.01	-64.72
O=C([N-]S(=O)(=O)CC1CCC1)C1CNCCO1	REAL250004992485	1	34	-1.0	-52.40	285.96	-1.37	-53.77
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992486	0	39	-1.0	-46.82	332.65	1.99	-44.83
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CCC1	REAL250004992487	0	43	0.0	-71.73	337.18	2.73	-69.00
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992488	0	41	0.0	-70.84	331.31	1.64	-69.20
O=C([N-]S(=O)(=O)CC1CCC1)C1CSCN1	REAL250004992489	0	31	-1.0	-44.21	276.67	-0.87	-45.08
O=C([N-]S(=O)(=O)CC1CCC1)C1CSC[NH2+]1	REAL250004992489	1	32	0.0	-40.86	279.94	0.54	-40.32
COCCC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992490	0	36	-1.0	-46.97	306.55	-1.96	-48.93
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992490	1	37	0.0	-47.17	307.69	-1.65	-48.82
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992491	0	38	-1.0	-46.12	315.87	0.54	-45.58
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992491	1	39	0.0	-44.90	317.01	0.83	-44.07
NC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1=CC=CC=C1	REAL250004992492	0	36	-1.0	-51.08	308.89	1.20	-49.88
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992493	0	40	0.0	-66.59	314.74	1.98	-64.61
[NH3+]CC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1=CC=CC=C1	REAL250004992494	0	40	0.0	-52.42	328.16	2.77	-49.65
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC[NH2+]CC1	REAL250004992495	0	40	0.0	-54.49	310.81	1.65	-52.84
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC[NH2+]C1	REAL250004992496	0	40	0.0	-44.04	310.79	1.90	-42.14
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC[NH2+]C1	REAL250004992497	0	37	0.0	-56.21	297.62	1.00	-55.21
CCC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC[NH2+]C1	REAL250004992498	0	40	0.0	-50.72	312.21	2.29	-48.43
NC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=CC=C1F	REAL250004992499	0	33	-1.0	-49.70	294.72	1.54	-48.16
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004992500	0	40	0.0	-78.01	317.63	0.96	-77.05
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004992501	0	40	0.0	-60.21	311.11	0.75	-59.46
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992502	0	39	0.0	-40.40	305.75	0.73	-39.67
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=N1	REAL250004992503	0	32	-1.0	-52.78	284.15	0.52	-52.26
O=C([N-]S(=O)(=O)CC1CCC1)C1COCCN1	REAL250004992504	0	34	-1.0	-47.63	285.25	-2.22	-49.85
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC[NH2+]1	REAL250004992505	0	37	0.0	-46.82	297.51	1.29	-45.53
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992506	0	38	0.0	-40.39	306.13	-0.13	-40.52
O=C(CC1COCCN1)[N-]S(=O)(=O)CC1CCC1	REAL250004992506	1	37	-1.0	-47.79	303.06	-1.42	-49.21
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1COCCN1	REAL250004992507	0	34	-1.0	-47.59	285.18	-2.22	-49.81
NC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)S1	REAL250004992508	0	29	-1.0	-52.98	275.59	-0.42	-53.40
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992509	0	34	0.0	-62.64	289.80	-1.15	-63.79
NCC1=NC(C(=O)[N-]S(=O)(=O)CC2CCC2)=CS1	REAL250004992510	0	32	-1.0	-55.06	297.79	-1.92	-56.98
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)CC2CCC2)=CS1	REAL250004992510	1	33	0.0	-81.70	301.27	-1.53	-83.23
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992511	0	39	0.0	-63.48	311.95	0.50	-62.98
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)CC1CCC1	REAL250004992512	0	32	-1.0	-48.08	293.63	-0.22	-48.30
CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC2)SC(N)=N1	REAL250004992513	0	32	-1.0	-52.55	292.65	0.16	-52.39
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992514	0	40	0.0	-43.52	336.34	1.35	-42.17
C=CCC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC[NH2+]1	REAL250004992515	0	41	0.0	-48.27	328.39	2.78	-45.49
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992516	0	37	-1.0	-59.94	312.33	-1.34	-61.28
O=C([N-]S(=O)(=O)CC1CCC1)C1CCCCC[NH2+]1	REAL250004992517	0	40	0.0	-39.07	309.00	1.97	-37.10
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C(O)=C1	REAL250004992518	0	34	-1.0	-57.70	297.92	-0.18	-57.88
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)O1	REAL250004992519	0	34	0.0	-81.01	297.95	-0.31	-81.32
NCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)O1	REAL250004992519	1	33	-1.0	-52.98	294.49	-0.71	-53.69
O=C([N-]S(=O)(=O)CC1CCC1)C12CCC(CC1)[NH2+]2	REAL250004992520	0	38	0.0	-46.99	303.61	1.47	-45.52
O=C([N-]S(=O)(=O)CC1CCC1)C1(F)CC[NH2+]C1	REAL250004992521	0	34	0.0	-55.49	284.31	0.55	-54.94
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992522	0	39	0.0	-61.68	310.05	-1.15	-62.83
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)CC1CCC1	REAL250004992523	0	41	0.0	-42.49	333.94	1.02	-41.47
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CCC1)C1CC1	REAL250004992524	0	37	0.0	-40.71	298.91	1.07	-39.64
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992525	0	33	-1.0	-45.95	290.88	1.81	-44.14
COCC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992526	0	33	-1.0	-45.08	285.85	-2.79	-47.87
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992527	0	39	-1.0	-50.26	321.77	2.22	-48.04
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)CC2CCC2)C=C1	REAL250004992528	0	39	-1.0	-48.98	330.32	1.87	-47.11
O=C([N-]S(=O)(=O)CC1CCC1)C1C[NH2+]CC12CC2	REAL250004992529	0	38	0.0	-59.73	309.03	1.66	-58.07
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992530	0	32	-1.0	-45.17	284.33	-0.59	-45.76
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992531	0	39	0.0	-69.12	302.44	0.43	-68.69
O=C([N-]S(=O)(=O)CC1CCC1)C1CC12CC[NH2+]C2	REAL250004992532	0	38	0.0	-70.81	311.01	1.83	-68.98
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992533	0	34	0.0	-63.47	288.44	-1.40	-64.87
O=C([N-]S(=O)(=O)CC1CCC1)C1C[NH2+]CCC1(F)F	REAL250004992534	0	37	0.0	-71.89	306.16	1.36	-70.53
O=C([N-]S(=O)(=O)CC1CCC1)C1([NH2+]C2CC2)CCC1	REAL250004992535	0	41	0.0	-48.05	330.05	3.00	-45.05
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=N1	REAL250004992536	0	35	0.0	-70.12	305.34	-1.20	-71.32
NCC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=N1	REAL250004992536	1	34	-1.0	-46.93	301.89	-1.60	-48.53
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992537	0	33	-1.0	-49.18	289.47	0.39	-48.79
CN1N=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=C1N	REAL250004992538	0	33	-1.0	-59.38	292.67	-0.13	-59.51
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992539	0	36	-1.0	-54.17	305.31	2.05	-52.12
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992540	0	45	0.0	-41.47	322.06	3.13	-38.34
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992541	0	41	0.0	-55.69	330.83	0.28	-55.41
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992542	0	41	-1.0	-46.43	329.92	0.91	-45.52
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992542	1	42	0.0	-46.18	329.99	1.44	-44.74
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992543	0	39	0.0	-40.92	317.15	2.11	-38.81
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992544	0	37	-1.0	-51.18	323.25	-0.91	-52.09
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC1	REAL250004992545	0	37	0.0	-49.73	297.24	1.53	-48.20
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992546	0	39	0.0	-40.01	316.25	1.94	-38.07
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992547	0	37	0.0	-38.36	304.74	1.91	-36.45
NC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1=CSC=N1	REAL250004992548	0	32	-1.0	-55.08	296.55	-1.89	-56.97
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC1CCC1	REAL250004992549	0	38	0.0	-69.90	309.02	0.56	-69.34
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992550	0	40	0.0	-57.47	313.44	1.86	-55.61
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CCC2)N=N1	REAL250004992551	0	36	0.0	-85.53	314.56	-2.01	-87.54
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992552	0	37	0.0	-64.86	298.47	1.30	-63.56
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1C[NH2+]CCO1	REAL250004992553	0	35	0.0	-64.83	289.09	-0.01	-64.84
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1CNCCO1	REAL250004992553	1	34	-1.0	-52.47	285.97	-1.37	-53.84
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=N1	REAL250004992554	0	32	-1.0	-57.02	285.20	0.41	-56.61
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCC2)CCC1	REAL250004992555	0	37	0.0	-44.28	297.96	0.44	-43.84
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)C[NH2+]CCO1	REAL250004992556	0	38	0.0	-45.37	303.16	-0.25	-45.62
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CNCCO1	REAL250004992556	1	37	-1.0	-47.00	300.06	-1.61	-48.61
O=C([N-]S(=O)(=O)CC1CCC1)C1CNC2=CC=CC=C21	REAL250004992557	0	37	-1.0	-52.34	313.63	2.44	-49.90
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992558	0	36	-1.0	-46.05	304.49	0.53	-45.52
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992558	1	37	0.0	-44.53	305.45	0.84	-43.69
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992559	0	40	0.0	-66.30	320.94	2.07	-64.23
O=C([N-]S(=O)(=O)CC1CCC1)C1=CC=C2C[NH2+]CC2=C1	REAL250004992560	0	38	0.0	-82.52	318.09	2.87	-79.65
NC1=CN=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=N1	REAL250004992561	0	31	-1.0	-55.37	279.91	-1.46	-56.83
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992562	0	39	-1.0	-49.15	326.73	1.07	-48.08
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992562	1	40	0.0	-45.44	329.82	1.40	-44.04
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1C[NH2+]CCO1	REAL250004992563	0	35	0.0	-64.82	289.09	-0.01	-64.83
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1CNCCO1	REAL250004992563	1	34	-1.0	-52.36	285.91	-1.37	-53.73
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992564	0	42	0.0	-40.31	321.66	1.13	-39.18
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCC1	REAL250004992565	0	40	0.0	-55.50	310.75	1.76	-53.74
NC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CCC1	REAL250004992566	0	36	-1.0	-50.24	299.29	0.20	-50.04
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CCC1	REAL250004992566	1	37	0.0	-47.65	296.24	0.66	-46.99
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992567	0	36	-1.0	-49.70	308.28	2.11	-47.59
O=C([N-]S(=O)(=O)CC1CCC1)C1=CC=C2CCNC2=C1	REAL250004992568	0	37	-1.0	-57.04	314.17	2.74	-54.30
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCC[NH2+]1	REAL250004992569	0	40	0.0	-49.11	309.84	2.06	-47.05
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)N=C1	REAL250004992570	0	32	-1.0	-58.73	285.06	-0.45	-59.18
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992571	0	37	0.0	-43.45	306.46	1.64	-41.81
O=C([N-]S(=O)(=O)CC1CCC1)C1CCC[NH2+]CC1	REAL250004992572	0	40	0.0	-70.52	308.41	1.75	-68.77
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992573	0	40	0.0	-40.98	318.38	2.09	-38.89
O=C([N-]S(=O)(=O)CC1CCC1)C1CCCC[NH2+]C1	REAL250004992574	0	40	0.0	-55.25	308.10	1.83	-53.42
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=CC=N1	REAL250004992575	0	36	0.0	-69.17	310.34	-0.24	-69.41
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=CC=N1	REAL250004992575	1	35	-1.0	-51.41	306.88	-0.65	-52.06
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992576	0	39	0.0	-66.90	320.74	1.96	-64.94
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=C1	REAL250004992577	0	40	0.0	-86.49	332.69	2.32	-84.17
O=C([N-]S(=O)(=O)CC1CCC1)C1=CC=CC2=C1CCN2	REAL250004992578	0	37	-1.0	-55.56	312.13	2.69	-52.87
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CCC2)N=C1	REAL250004992579	0	35	-1.0	-57.42	305.16	0.39	-57.03
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250004992580	0	36	-1.0	-55.62	309.20	2.34	-53.28
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992581	0	41	-1.0	-46.24	333.44	1.04	-45.20
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992581	1	42	0.0	-45.15	334.58	1.35	-43.80
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992582	0	40	0.0	-56.25	313.79	0.79	-55.46
O=C([N-]S(=O)(=O)CC1CCC1)C1CC2CCC1[NH2+]C2	REAL250004992583	0	41	0.0	-38.98	313.75	2.41	-36.57
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992584	0	42	0.0	-40.25	321.67	1.12	-39.13
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992585	0	43	0.0	-39.28	338.73	2.61	-36.67
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1CSCN1	REAL250004992586	0	31	-1.0	-46.70	277.67	-0.69	-47.39
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1CSC[NH2+]1	REAL250004992586	1	32	0.0	-40.90	279.88	0.54	-40.36
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992587	0	37	0.0	-42.96	299.69	1.24	-41.72
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992588	0	33	-1.0	-50.57	286.19	-4.89	-55.46
CC1CCC(N)(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992589	0	39	-1.0	-49.27	314.60	0.79	-48.48
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992589	1	40	0.0	-52.46	317.73	1.04	-51.42
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992590	0	42	-1.0	-52.18	325.46	1.42	-50.76
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992590	1	43	0.0	-51.15	326.45	1.69	-49.46
O=C([N-]S(=O)(=O)CC1CCC1)C1NOC2CCCC21	REAL250004992591	0	38	-1.0	-49.35	305.19	0.52	-48.83
NC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CCOC1	REAL250004992592	0	37	-1.0	-49.21	303.65	-1.60	-50.81
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CCOC1	REAL250004992592	1	38	0.0	-51.81	302.02	-1.11	-52.92
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992593	0	42	0.0	-41.69	326.26	1.27	-40.42
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992594	0	43	0.0	-58.59	337.19	2.98	-55.61
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=C1	REAL250004992595	0	40	0.0	-90.24	336.53	2.38	-87.86
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992596	0	38	-1.0	-50.41	328.34	-0.21	-50.62
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992596	1	39	0.0	-54.66	329.48	0.09	-54.57
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992597	0	35	-1.0	-46.08	306.44	-0.97	-47.05
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CCC2)CCCC1	REAL250004992598	0	43	0.0	-64.26	336.87	1.81	-62.45
O=C([N-]S(=O)(=O)CC1CCC1)C1NCCC2=C1C=CO2	REAL250004992599	0	37	-1.0	-52.66	312.68	0.40	-52.26
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992600	0	35	0.0	-40.03	285.16	-2.07	-42.10
O=C([N-]S(=O)(=O)CC1CCC1)C1C2NCCOC21	REAL250004992601	0	35	-1.0	-52.10	285.27	-1.16	-53.26
O=C([N-]S(=O)(=O)CC1CCC1)C1C2[NH2+]CCOC21	REAL250004992601	1	36	0.0	-47.94	288.18	-0.20	-48.14
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992602	0	37	0.0	-40.73	306.05	-1.55	-42.28
O=C([N-]S(=O)(=O)CC1CCC1)C1C2CCC[NH2+]C21	REAL250004992603	0	38	0.0	-59.58	305.84	2.04	-57.54
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992604	0	39	0.0	-43.79	324.76	0.17	-43.62
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992605	0	39	-1.0	-51.36	309.99	0.64	-50.72
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992605	1	40	0.0	-53.12	312.06	0.96	-52.16
CC1=NSC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1N	REAL250004992606	0	32	-1.0	-49.25	290.94	-0.19	-49.44
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992607	0	40	0.0	-55.08	311.75	1.45	-53.63
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992608	0	36	0.0	-43.68	305.83	-1.79	-45.47
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992608	1	35	-1.0	-44.08	302.36	-2.18	-46.26
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992609	0	43	0.0	-61.91	322.12	2.06	-59.85
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250004992610	0	36	0.0	-76.55	310.03	-0.21	-76.76
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992611	0	32	-1.0	-44.21	286.84	-0.56	-44.77
[NH3+]CC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CCOC1	REAL250004992612	0	41	0.0	-57.67	322.25	-0.23	-57.90
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992613	0	43	0.0	-58.56	337.24	2.98	-55.58
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992614	0	42	-1.0	-46.79	326.41	1.08	-45.71
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992614	1	43	0.0	-52.43	335.64	1.45	-50.98
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3CCC3)(C1)CO2	REAL250004992615	0	39	0.0	-75.10	321.40	-0.95	-76.05
COC1CC(N)(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992616	0	37	-1.0	-48.15	310.33	-1.31	-49.46
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992616	1	38	0.0	-56.22	313.15	-1.21	-57.43
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992617	0	43	0.0	-58.83	324.83	1.41	-57.42
[NH3+]CC(CC(=O)[N-]S(=O)(=O)CC1CCC1)C1CCC1	REAL250004992618	0	43	0.0	-55.74	335.13	1.92	-53.82
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004992619	0	37	0.0	-53.99	309.76	1.30	-52.69
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992620	0	38	0.0	-63.67	302.50	-0.65	-64.32
O=C([N-]S(=O)(=O)CC1CCC1)C1=C2C[NH2+]CCN2C=N1	REAL250004992621	0	38	0.0	-75.22	315.37	1.85	-73.37
O=C([N-]S(=O)(=O)CC1CCC1)C1=C2CNCCN2C=N1	REAL250004992621	1	37	-1.0	-62.24	312.37	0.52	-61.72
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992622	0	38	-1.0	-49.72	325.91	0.61	-49.11
O=C([N-]S(=O)(=O)CC1CCC1)C1C[NH2+]CC12CCC2	REAL250004992623	0	41	0.0	-53.62	323.02	2.10	-51.52
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992624	0	40	0.0	-59.96	321.51	2.21	-57.75
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992625	0	38	-1.0	-49.41	313.92	0.50	-48.91
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992625	1	39	0.0	-44.81	317.02	0.83	-43.98
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992626	0	38	-1.0	-45.86	327.61	0.22	-45.64
NC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=CC=N1	REAL250004992627	0	32	-1.0	-51.42	284.53	0.53	-50.89
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CCC2)CCOC1	REAL250004992628	0	41	0.0	-63.67	328.09	-0.76	-64.43
C[C@@]1(CCC(=O)[N-]S(=O)(=O)CC2CCC2)CCC[NH2+]1	REAL250004992629	0	43	0.0	-57.87	336.03	2.47	-55.40
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC(OC)C1	REAL250004992630	0	41	0.0	-46.35	330.72	0.48	-45.87
N[C@]1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC[C@H](O)C1	REAL250004992631	0	37	-1.0	-50.71	303.77	-3.28	-53.99
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC[C@H](O)C1	REAL250004992631	1	38	0.0	-51.18	306.97	-3.01	-54.19
CC1(C)CCC(C(=O)[N-]S(=O)(=O)CC2CCC2)[NH2+]C1	REAL250004992632	0	43	0.0	-38.96	331.37	2.66	-36.30
CC1(C(N)C(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004992633	0	36	-1.0	-46.04	295.78	0.63	-45.41
O=C([N-]S(=O)(=O)CC1CCC1)C12COC(C[NH2+]1)C2	REAL250004992634	0	36	0.0	-46.75	295.50	-0.87	-47.62
O=C([N-]S(=O)(=O)CC1CCC1)C12COC(CN1)C2	REAL250004992634	1	35	-1.0	-49.00	292.13	-2.09	-51.09
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992635	0	37	0.0	-67.45	298.72	0.30	-67.15
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992636	0	35	-1.0	-48.50	304.63	0.98	-47.52
O=C([N-]S(=O)(=O)CC1CCC1)C1=CCC[NH2+]C1	REAL250004992637	0	35	0.0	-66.24	288.39	1.34	-64.90
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992638	0	33	-1.0	-51.96	278.18	-4.03	-55.99
O=C([N-]S(=O)(=O)CC1CCC1)C1C[NH2+]CC2=CNN=C21	REAL250004992639	0	38	0.0	-66.29	314.38	-0.14	-66.43
O=C([N-]S(=O)(=O)CC1CCC1)C1CNCC2=CNN=C21	REAL250004992639	1	37	-1.0	-57.05	311.34	-1.47	-58.52
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992640	0	41	0.0	-82.36	319.97	1.29	-81.07
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992641	0	33	-1.0	-51.96	278.18	-4.03	-55.99
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1CCC[NH2+]C1	REAL250004992642	0	37	0.0	-61.72	296.95	1.27	-60.45
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC2)SC=C1	REAL250004992643	0	34	0.0	-45.94	299.99	0.55	-45.39
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992644	0	38	0.0	-69.84	314.50	0.92	-68.92
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004992645	0	41	0.0	-60.83	327.39	2.52	-58.31
O=C([N-]S(=O)(=O)CC1CCC1)C12CC(C[NH2+]1)CCC2	REAL250004992646	0	41	0.0	-45.91	314.51	2.19	-43.72
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992647	0	41	0.0	-69.99	328.43	1.11	-68.88
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=CO1	REAL250004992648	0	34	0.0	-52.46	294.33	-0.42	-52.88
NCC1=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=CO1	REAL250004992648	1	33	-1.0	-54.48	290.89	-0.82	-55.30
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004992649	0	41	0.0	-40.46	320.97	2.48	-37.98
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992650	0	40	0.0	-48.59	311.64	1.81	-46.78
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004992651	0	43	0.0	-72.59	328.90	1.81	-70.78
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992652	0	41	0.0	-39.19	330.51	2.80	-36.39
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992653	0	34	-1.0	-47.24	295.78	1.52	-45.72
NC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC(F)(F)C1	REAL250004992654	0	36	-1.0	-48.10	312.65	0.36	-47.74
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC(F)(F)C1	REAL250004992654	1	37	0.0	-49.68	315.14	0.79	-48.89
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992655	0	37	-1.0	-46.02	309.69	-1.50	-47.52
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992655	1	38	0.0	-49.36	312.70	-1.26	-50.62
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992656	0	40	-1.0	-46.76	323.65	-0.52	-47.28
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992656	1	41	0.0	-46.73	326.50	-0.50	-47.23
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992657	0	40	0.0	-42.86	307.20	2.02	-40.84
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCC2)CCSC1	REAL250004992658	0	38	0.0	-42.42	311.81	0.83	-41.59
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992659	0	40	0.0	-62.08	317.73	1.87	-60.21
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992660	0	34	0.0	-75.07	300.53	-0.13	-75.20
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CCC1)C1CC1	REAL250004992661	0	37	0.0	-41.10	303.10	0.87	-40.23
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1CCC1)C1CC1	REAL250004992662	0	37	0.0	-41.02	303.09	0.87	-40.15
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992663	0	37	0.0	-40.77	305.07	1.69	-39.08
C=C(F)C1(CC(=O)[N-]S(=O)(=O)CC2CCC2)C[NH2+]C1	REAL250004992664	0	38	0.0	-59.97	311.84	1.23	-58.74
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992665	0	43	0.0	-60.77	332.43	2.26	-58.51
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C[NH2+]1	REAL250004992666	0	40	0.0	-42.69	311.82	2.09	-40.60
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCC2)OC=C1	REAL250004992667	0	34	0.0	-49.69	292.72	-0.48	-50.17
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCC2)[NH2+]C1	REAL250004992668	0	40	0.0	-45.12	310.86	1.84	-43.28
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992669	0	36	0.0	-52.40	310.22	-0.53	-52.93
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992669	1	35	-1.0	-48.05	307.02	-0.89	-48.94
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992670	0	38	-1.0	-50.97	301.36	0.12	-50.85
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992670	1	39	0.0	-48.94	303.71	0.47	-48.47
O=C([N-]S(=O)(=O)CC1CCC1)C1CC2(CCC2)C[NH2+]1	REAL250004992671	0	41	0.0	-41.22	326.08	2.44	-38.78
O=C([N-]S(=O)(=O)CC1CCC1)C1(CF)CC[NH2+]C1	REAL250004992672	0	37	0.0	-53.41	302.87	1.36	-52.05
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)[NH2+]C1	REAL250004992673	0	40	0.0	-45.14	310.86	1.85	-43.29
NC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC(C(F)F)C1	REAL250004992674	0	36	-1.0	-51.69	309.62	0.38	-51.31
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC(C(F)F)C1	REAL250004992674	1	37	0.0	-50.05	311.33	0.62	-49.43
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992675	0	37	0.0	-67.80	310.75	-1.31	-69.11
O=C([N-]S(=O)(=O)CC1CCC1)C1[NH2+]CCC12CC2	REAL250004992676	0	38	0.0	-43.48	306.97	2.13	-41.35
O=C([N-]S(=O)(=O)CC1CCC1)C1(C2=CC[NH2+]CC2)CC1	REAL250004992677	0	42	0.0	-71.82	340.45	3.16	-68.66
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004992678	0	43	0.0	-82.32	335.90	1.70	-80.62
NC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCCCC1	REAL250004992679	0	42	-1.0	-48.64	318.19	1.95	-46.69
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCCCC1	REAL250004992679	1	43	0.0	-49.61	312.24	1.71	-47.90
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004992680	0	41	0.0	-45.48	313.93	2.38	-43.10
NC1=CN(CC(=O)[N-]S(=O)(=O)CC2CCC2)N=C1	REAL250004992681	0	33	-1.0	-55.07	292.42	-0.56	-55.63
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992682	0	38	0.0	-68.90	314.32	0.89	-68.01
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992683	0	37	0.0	-67.60	306.43	0.50	-67.10
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992684	0	40	0.0	-73.17	325.28	1.27	-71.90
C#CCC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC[NH2+]CC1	REAL250004992685	0	42	0.0	-56.09	332.51	3.20	-52.89
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992686	0	37	0.0	-70.02	303.15	0.42	-69.60
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC1	REAL250004992687	0	37	0.0	-55.52	300.17	0.29	-55.23
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992688	0	35	-1.0	-44.42	303.97	-0.90	-45.32
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992688	1	36	0.0	-38.80	307.17	-0.57	-39.37
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC12CCC2	REAL250004992689	0	41	0.0	-53.07	334.80	1.71	-51.36
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)[NH2+]1	REAL250004992690	0	40	0.0	-37.94	318.06	2.27	-35.67
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992691	0	41	0.0	-43.58	313.55	2.06	-41.52
O=C([N-]S(=O)(=O)CC1CCC1)C12CC1CC[NH2+]CC2	REAL250004992692	0	41	0.0	-68.39	320.56	2.58	-65.81
NC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CCCCO1	REAL250004992693	0	40	-1.0	-50.29	324.58	-0.51	-50.80
O=C([N-]S(=O)(=O)CC1CCC1)C1CC2(C1)CCC[NH2+]2	REAL250004992694	0	41	0.0	-57.57	327.49	2.35	-55.22
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992695	0	39	0.0	-64.19	313.92	0.84	-63.35
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004992696	0	37	0.0	-64.47	304.41	0.74	-63.73
NC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCC2CC21	REAL250004992697	0	40	-1.0	-49.49	317.65	1.24	-48.25
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCC2CC21	REAL250004992697	1	41	0.0	-50.93	320.56	1.50	-49.43
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CCC2)C=C1	REAL250004992698	0	40	0.0	-77.89	337.39	2.18	-75.71
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992699	0	40	0.0	-68.59	317.71	0.94	-67.65
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992700	0	36	-1.0	-48.66	303.36	-1.83	-50.49
CC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC[NH2+]C1	REAL250004992701	0	40	0.0	-66.02	317.54	1.75	-64.27
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992702	0	40	0.0	-42.00	319.29	1.74	-40.26
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992703	0	40	0.0	-42.00	319.36	1.75	-40.25
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCO1	REAL250004992704	0	38	0.0	-49.31	306.47	-0.87	-50.18
NC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC=CC1	REAL250004992705	0	34	-1.0	-48.36	286.51	0.04	-48.32
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC=CC1	REAL250004992705	1	35	0.0	-50.70	289.85	0.30	-50.40
O=C([N-]S(=O)(=O)CC1CCC1)C1=NOC2=C1C[NH2+]CC2	REAL250004992706	0	37	0.0	-70.42	311.24	1.06	-69.36
O=C([N-]S(=O)(=O)CC1CCC1)C1=NOC2=C1CNCC2	REAL250004992706	1	36	-1.0	-54.99	308.13	-0.33	-55.32
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992707	0	33	0.0	-67.08	283.97	-0.66	-67.74
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992708	0	42	0.0	-69.19	326.21	1.43	-67.76
CC(C)(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CCC[NH2+]1	REAL250004992709	0	43	0.0	-58.52	329.24	2.56	-55.96
NC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CCCC1	REAL250004992710	0	39	-1.0	-50.57	310.29	0.89	-49.68
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CCCC1	REAL250004992710	1	40	0.0	-45.98	316.98	1.36	-44.62
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992711	0	42	-1.0	-50.57	339.81	1.37	-49.20
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992711	1	43	0.0	-45.79	342.19	1.71	-44.08
CC(N)(C(=O)[N-]S(=O)(=O)CC1CCC1)C(F)(F)F	REAL250004992712	0	32	-1.0	-46.40	286.88	-0.85	-47.25
O=C([N-]S(=O)(=O)CC1CCC1)C1(CF)CC[NH2+]CC1	REAL250004992713	0	40	0.0	-57.41	314.93	1.97	-55.44
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CC2CCC2)=N1	REAL250004992714	0	33	-1.0	-58.38	290.47	-0.74	-59.12
O=C([N-]S(=O)(=O)CC1CCC1)C1[NH2+]CCC12CCC2	REAL250004992715	0	41	0.0	-44.15	317.86	2.65	-41.50
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC[C@@H]([NH3+])C1	REAL250004992716	0	40	0.0	-66.96	317.95	0.80	-66.16
O=C([N-]S(=O)(=O)CC1CCC1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004992717	0	42	0.0	-71.33	325.11	2.95	-68.38
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992718	0	42	-1.0	-50.45	346.73	-0.26	-50.71
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992718	1	43	0.0	-47.23	349.81	0.07	-47.16
CCOCCC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992719	0	39	-1.0	-50.39	326.45	-1.02	-51.41
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992719	1	40	0.0	-47.11	329.54	-0.69	-47.80
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992720	0	40	0.0	-42.12	319.32	1.73	-40.39
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)CO1	REAL250004992721	0	38	0.0	-67.31	311.31	-1.27	-68.58
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992722	0	37	0.0	-52.96	312.22	1.78	-51.18
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992723	0	40	0.0	-66.58	314.70	1.96	-64.62
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992724	0	41	-1.0	-50.65	321.05	0.98	-49.67
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992724	1	42	0.0	-42.49	323.17	1.27	-41.22
O=C([N-]S(=O)(=O)CC1CCC1)C1CNCC(F)(F)C1	REAL250004992725	0	36	-1.0	-46.31	305.40	0.09	-46.22
O=C([N-]S(=O)(=O)CC1CCC1)C1CC(F)(F)CC[NH2+]1	REAL250004992726	0	37	0.0	-43.32	309.01	1.61	-41.71
O=C([N-]S(=O)(=O)CC1CCC1)C1CC(F)(F)CCN1	REAL250004992726	1	36	-1.0	-47.09	305.87	0.32	-46.77
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992727	0	40	0.0	-68.56	317.62	0.94	-67.62
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992728	0	41	0.0	-77.79	328.25	-0.78	-78.57
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992729	0	36	-1.0	-47.24	310.49	-1.31	-48.55
O=C([N-]S(=O)(=O)CC1CCC1)C(F)C1CC[NH2+]CC1	REAL250004992730	0	40	0.0	-69.54	323.80	2.00	-67.54
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)CC2CCC2)CC1	REAL250004992731	0	43	0.0	-77.87	327.30	1.39	-76.48
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992732	0	39	-1.0	-52.87	325.00	1.56	-51.31
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250004992733	0	36	0.0	-83.35	310.95	-0.31	-83.66
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=NO1	REAL250004992734	0	32	-1.0	-53.56	288.98	-1.48	-55.04
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=NO1	REAL250004992734	1	33	0.0	-83.42	292.45	-1.08	-84.50
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992735	0	37	0.0	-60.35	298.65	0.23	-60.12
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992736	0	43	0.0	-50.66	336.26	1.23	-49.43
O=C([N-]S(=O)(=O)CC1CCC1)C1(C2CC2)CC[NH2+]C1	REAL250004992737	0	41	0.0	-60.84	320.02	2.66	-58.18
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992738	0	41	0.0	-71.32	323.68	0.42	-70.90
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992739	0	41	0.0	-43.02	309.47	1.59	-41.43
O=C([N-]S(=O)(=O)CC1CCC1)C1[NH2+]CCC1C1CC1	REAL250004992740	0	41	0.0	-44.51	319.34	3.04	-41.47
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992741	0	36	-1.0	-47.67	307.92	-0.03	-47.70
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCC3)C[C@@H]12	REAL250004992742	0	35	0.0	-68.50	294.61	0.43	-68.07
N#CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCNC1	REAL250004992743	0	37	-1.0	-46.55	311.07	0.04	-46.51
N#CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC[NH2+]C1	REAL250004992743	1	38	0.0	-55.11	312.88	1.21	-53.90
NOCCCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992744	0	33	-1.0	-50.61	287.23	-0.67	-51.28
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992745	0	41	0.0	-64.40	329.45	0.26	-64.14
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)CC2CCC2)CO1	REAL250004992746	0	41	0.0	-72.84	330.49	-0.59	-73.43
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992747	0	42	0.0	-42.02	330.25	1.40	-40.62
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCC2)O1	REAL250004992748	0	38	0.0	-48.64	303.35	0.49	-48.15
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCC2)O1	REAL250004992748	1	37	-1.0	-51.68	301.36	-0.74	-52.42
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250004992749	0	34	0.0	-69.67	296.69	-2.18	-71.85
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=NN1	REAL250004992749	1	34	0.0	-86.02	296.60	-2.18	-88.20
NCC1=NNC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250004992749	1	33	-1.0	-48.00	293.23	-2.59	-50.59
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992750	0	40	0.0	-38.13	315.04	2.27	-35.86
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004992751	0	41	0.0	-69.32	321.01	2.18	-67.14
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992752	0	33	-1.0	-45.14	285.86	-2.79	-47.93
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992753	0	39	0.0	-40.41	305.34	0.75	-39.66
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992754	0	39	0.0	-40.33	305.75	0.73	-39.60
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCC1	REAL250004992755	0	40	0.0	-38.15	314.99	2.27	-35.88
CC12CC(C(=O)[N-]S(=O)(=O)CC3CCC3)(C1)[NH2+]C2	REAL250004992756	0	38	0.0	-48.30	310.63	1.50	-46.80
NC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1=CC=NS1	REAL250004992757	0	32	-1.0	-46.94	295.87	-1.02	-47.96
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992758	0	42	0.0	-41.99	330.26	1.40	-40.59
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCC1	REAL250004992759	0	40	0.0	-50.63	314.63	1.97	-48.66
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992760	0	33	-1.0	-52.81	281.14	0.23	-52.58
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1CCC1)C[NH2+]C2	REAL250004992761	0	38	0.0	-67.26	307.91	1.80	-65.46
CC(C)(C(=O)[N-]S(=O)(=O)CC1CCC1)C1=CC[NH2+]C1	REAL250004992762	0	41	0.0	-56.98	327.94	2.14	-54.84
CCC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC[NH2+]C1	REAL250004992763	0	43	0.0	-42.95	322.95	3.10	-39.85
O=C([N-]S(=O)(=O)CC1CCC1)C1(C2CCC[NH2+]2)CC1	REAL250004992764	0	41	0.0	-62.20	325.57	3.18	-59.02
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992765	0	38	0.0	-44.44	297.95	-1.38	-45.82
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992766	0	37	0.0	-54.38	298.46	0.27	-54.11
CC(C)(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC[NH2+]C1	REAL250004992767	0	43	0.0	-68.95	328.95	2.04	-66.91
NC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC=CCC1	REAL250004992768	0	40	-1.0	-51.36	320.40	1.43	-49.93
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC=CCC1	REAL250004992768	1	41	0.0	-46.39	323.89	2.02	-44.37
NC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCSCC1	REAL250004992769	0	37	-1.0	-41.67	300.98	1.70	-39.97
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCSCC1	REAL250004992769	1	38	0.0	-43.84	304.09	1.98	-41.86
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC3CCC3)(C1)OC2	REAL250004992770	0	36	0.0	-74.58	300.70	-1.90	-76.48
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992771	0	36	-1.0	-47.47	316.31	0.29	-47.18
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1F	REAL250004992772	0	33	-1.0	-59.48	292.89	1.52	-57.96
O=C([N-]S(=O)(=O)CC1CCC1)C1CC2(C1)CC[NH2+]C2	REAL250004992773	0	41	0.0	-70.18	326.25	2.30	-67.88
NCC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)S1	REAL250004992774	0	32	-1.0	-51.61	298.24	-1.69	-53.30
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)S1	REAL250004992774	1	33	0.0	-79.04	301.70	-1.29	-80.33
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992775	0	37	0.0	-69.92	314.49	-0.33	-70.25
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992775	1	36	-1.0	-50.34	311.03	-0.74	-51.08
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992776	0	45	0.0	-66.06	340.98	1.48	-64.58
CCOCC(N)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992777	0	36	-1.0	-47.40	307.19	-1.76	-49.16
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992778	0	36	-1.0	-52.90	312.54	-0.51	-53.41
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992778	1	36	-1.0	-48.22	312.22	-0.52	-48.74
CC1(CC(=O)[N-]S(=O)(=O)CC2CCC2)CC[NH2+]C1	REAL250004992779	0	40	0.0	-54.66	313.12	1.60	-53.06
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992780	0	36	0.0	-70.10	299.84	-0.13	-70.23
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=NO1	REAL250004992781	0	36	0.0	-86.69	313.96	-0.31	-87.00
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992782	0	37	0.0	-48.52	299.32	0.74	-47.78
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CCC1)C1=CC=CN=C1	REAL250004992783	0	39	0.0	-42.29	324.66	0.58	-41.71
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992784	0	38	0.0	-58.30	305.08	0.59	-57.71
O=C([N-]S(=O)(=O)CC1CCC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004992785	0	38	0.0	-68.51	304.23	1.68	-66.83
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCC2)CO1	REAL250004992786	0	38	0.0	-67.07	310.01	-1.29	-68.36
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC([NH3+])CCO1	REAL250004992787	0	41	0.0	-72.65	322.57	-0.89	-73.54
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)CC3CCC3)C[C@H]12	REAL250004992788	0	41	0.0	-60.70	318.88	1.56	-59.14
O=C([N-]S(=O)(=O)CC1CCC1)C1=CC[NH2+]CCC1	REAL250004992789	0	38	0.0	-69.83	303.27	2.00	-67.83
O=C([N-]S(=O)(=O)CC1CCC1)C1CC[NH2+]C12CCC2	REAL250004992790	0	41	0.0	-56.39	322.24	2.24	-54.15
CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC([NH3+])C1	REAL250004992791	0	37	0.0	-66.33	301.57	0.23	-66.10
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992792	0	38	0.0	-69.44	311.28	1.12	-68.32
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004992793	0	39	0.0	-48.72	307.66	-0.28	-49.00
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2CCC2)O1	REAL250004992794	0	41	0.0	-65.16	324.16	1.29	-63.87
O=C([N-]S(=O)(=O)CC1CCC1)C1=COC2=C1CNC2	REAL250004992795	0	34	-1.0	-55.66	297.49	-0.60	-56.26
O=C([N-]S(=O)(=O)CC1CCC1)C1=COC2=C1C[NH2+]C2	REAL250004992795	1	35	0.0	-70.83	300.95	0.90	-69.93
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)CC3CCC3)C21	REAL250004992796	0	41	0.0	-58.46	312.64	1.61	-56.85
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992797	0	40	0.0	-54.53	314.34	1.63	-52.90
CC1(C)COC(C(=O)[N-]S(=O)(=O)CC2CCC2)C[NH2+]1	REAL250004992798	0	41	0.0	-60.25	325.59	1.20	-59.05
CC1(C)COC(C(=O)[N-]S(=O)(=O)CC2CCC2)CN1	REAL250004992798	1	40	-1.0	-52.88	322.90	-0.01	-52.89
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC1	REAL250004992799	0	40	0.0	-65.26	319.73	0.82	-64.44
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC=CC1	REAL250004992800	0	38	0.0	-55.02	304.36	1.62	-53.40
O=C([N-]S(=O)(=O)CC1CCC1)C1CC2CC1C[NH2+]C2	REAL250004992801	0	41	0.0	-71.44	313.82	2.39	-69.05
O=C([N-]S(=O)(=O)CC1CCC1)C1CC[NH2+]C12CC2	REAL250004992802	0	38	0.0	-55.94	308.47	1.74	-54.20
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992803	0	43	0.0	-59.84	335.50	2.17	-57.67
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992804	0	37	0.0	-76.64	306.02	0.42	-76.22
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992805	0	37	0.0	-69.89	308.82	0.51	-69.38
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CCC3)C[C@H]12	REAL250004992806	0	35	0.0	-76.93	293.36	0.46	-76.47
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)CC1CCC1)C2	REAL250004992807	0	41	0.0	-52.31	319.17	1.39	-50.92
NC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CCCOC1	REAL250004992808	0	40	-1.0	-51.79	318.30	-0.91	-52.70
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CCCOC1	REAL250004992808	1	41	0.0	-46.76	323.03	-0.31	-47.07
O=C([N-]S(=O)(=O)CC1CCC1)C1C=CC[NH2+]C1	REAL250004992809	0	35	0.0	-58.40	288.67	1.13	-57.27
NC1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC(F)(F)C1	REAL250004992810	0	33	-1.0	-43.34	290.38	-0.22	-43.56
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992811	0	37	-1.0	-48.10	303.03	-1.14	-49.24
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250004992811	1	38	0.0	-39.68	305.52	0.13	-39.55
O=C([N-]S(=O)(=O)CC1CCC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004992812	0	38	0.0	-41.30	300.84	1.78	-39.52
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992813	0	41	0.0	-44.04	322.70	0.25	-43.79
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250004992814	0	41	0.0	-41.63	333.57	0.63	-41.00
NC(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC2CC2C1	REAL250004992815	0	40	-1.0	-47.04	324.28	1.60	-45.44
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC2CC2C1	REAL250004992815	1	41	0.0	-49.04	321.75	2.14	-46.90
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=N1	REAL250004992816	0	37	0.0	-82.10	319.56	-0.50	-82.60
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCC2)C[NH2+]1	REAL250004992817	0	37	0.0	-56.02	298.95	1.16	-54.86
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004992818	0	43	0.0	-54.91	335.10	-0.35	-55.26
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004992819	0	37	0.0	-44.37	299.73	-1.65	-46.02
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004992819	1	36	-1.0	-44.53	298.67	-1.92	-46.45
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004992820	0	37	0.0	-44.14	300.15	-1.62	-45.76
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004992820	1	36	-1.0	-44.21	298.74	-1.90	-46.11
CCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004992821	0	42	0.0	-41.70	325.43	-1.92	-43.62
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992822	0	37	0.0	-41.95	300.27	-1.25	-43.20
CCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004992823	0	44	0.0	-42.09	337.05	0.37	-41.72
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992824	0	37	0.0	-42.00	300.27	-1.25	-43.25
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004992825	0	39	0.0	-73.42	306.15	-0.61	-74.03
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004992826	0	38	0.0	-38.01	302.21	0.13	-37.88
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004992827	0	36	0.0	-72.12	296.69	-1.17	-73.29
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004992828	0	42	0.0	-50.05	317.17	-0.30	-50.35
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004992829	0	38	0.0	-47.49	299.18	-0.05	-47.54
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1F	REAL250004992830	0	34	-1.0	-47.93	300.39	-0.82	-48.75
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004992831	0	36	0.0	-47.08	290.36	-0.41	-47.49
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004992832	0	31	-1.0	-51.02	277.72	-1.90	-52.92
CCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004992833	0	42	0.0	-47.85	328.48	-0.69	-48.54
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004992834	0	36	0.0	-46.29	290.75	-0.62	-46.91
CCN(C)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004992835	0	39	0.0	-65.69	307.78	0.33	-65.36
CCN(C)S(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004992836	0	42	0.0	-75.46	334.05	0.04	-75.42
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC1=NC=CS1	REAL250004992837	0	33	-1.0	-45.17	305.25	-3.14	-48.31
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=NC=CS1	REAL250004992837	1	34	0.0	-37.40	306.47	-2.67	-40.07
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992838	0	40	0.0	-42.02	321.77	-0.47	-42.49
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004992839	0	40	0.0	-48.01	334.23	-1.21	-49.22
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004992840	0	32	0.0	-81.32	293.69	-1.53	-82.85
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992841	0	40	0.0	-42.08	321.77	-0.47	-42.55
CCN(C)S(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004992842	0	39	0.0	-63.21	319.57	-0.03	-63.24
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004992843	0	38	0.0	-59.08	308.59	0.11	-58.97
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004992844	0	44	0.0	-68.78	336.85	0.94	-67.84
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004992845	0	44	0.0	-70.89	337.02	0.97	-69.92
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004992846	0	34	0.0	-80.30	308.06	-3.06	-83.36
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C(C)N)=N1	REAL250004992846	1	33	-1.0	-54.38	304.57	-3.39	-57.77
CCN(C)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004992847	0	36	0.0	-40.54	301.78	-0.14	-40.68
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004992848	0	42	0.0	-62.56	319.73	0.64	-61.92
CCN(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004992849	0	36	0.0	-71.90	290.47	-0.05	-71.95
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004992850	0	44	0.0	-44.92	328.63	0.38	-44.54
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCCCC1	REAL250004992850	1	43	-1.0	-49.15	327.65	-0.33	-49.48
CCN(C)S(=O)(=O)[N-]C(=O)CC1CNC2=CC=CC=C21	REAL250004992851	0	38	-1.0	-46.45	320.94	0.97	-45.48
CCN(C)S(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004992852	0	40	0.0	-49.80	308.52	-1.51	-51.31
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004992853	0	41	0.0	-43.81	307.30	-0.86	-44.67
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004992854	0	38	0.0	-81.69	318.39	-0.48	-82.17
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCNCC2=N1	REAL250004992854	1	37	-1.0	-54.12	315.23	-1.87	-55.99
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004992855	0	38	0.0	-59.88	302.45	-0.73	-60.61
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992856	0	37	-1.0	-45.61	328.37	-1.58	-47.19
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004992857	0	37	-1.0	-46.69	316.83	0.73	-45.96
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004992858	0	39	0.0	-90.20	325.57	0.56	-89.64
CCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004992859	0	42	0.0	-56.12	328.60	-0.92	-57.04
CCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004992860	0	39	0.0	-51.99	316.68	-1.62	-53.61
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004992861	0	38	0.0	-56.31	325.05	-0.83	-57.14
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004992861	1	37	-1.0	-52.49	321.96	-1.16	-53.65
CCN(C)S(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004992862	0	35	-1.0	-44.08	298.50	-4.04	-48.12
CCN(C)S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004992863	0	40	0.0	-59.76	300.80	-0.32	-60.08
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004992864	0	43	0.0	-63.66	320.79	-0.56	-64.22
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004992865	0	35	0.0	-51.00	303.52	-1.61	-52.61
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004992865	1	34	-1.0	-45.60	302.39	-1.91	-47.51
CCN(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004992866	0	38	0.0	-67.54	301.16	-1.22	-68.76
CCN(C)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004992867	0	39	0.0	-51.02	311.17	0.42	-50.60
CCN(C)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004992868	0	38	0.0	-44.78	299.84	0.42	-44.36
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC[NH2+]C	REAL250004992869	0	41	0.0	-47.74	336.78	2.01	-45.73
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004992870	0	32	0.0	-76.90	285.32	-2.53	-79.43
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004992870	1	31	-1.0	-52.18	281.86	-2.93	-55.11
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004992871	0	31	-1.0	-46.69	272.59	-2.41	-49.10
CCN(C)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004992872	0	38	0.0	-74.78	330.86	-0.72	-75.50
CCN(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004992873	0	35	0.0	-68.90	290.85	-2.85	-71.75
CCN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004992874	0	36	0.0	-82.54	301.27	-1.15	-83.69
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004992875	0	39	0.0	-47.75	313.55	-0.45	-48.20
CCN(C)S(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004992875	1	38	-1.0	-49.73	308.59	-0.84	-50.57
CCN(C)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004992876	0	37	0.0	-80.54	313.03	0.50	-80.04
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004992877	0	43	0.0	-47.47	325.60	-0.45	-47.92
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992878	0	38	0.0	-56.08	305.47	-0.21	-56.29
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004992879	0	42	0.0	-72.19	336.02	1.24	-70.95
CCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004992880	0	35	0.0	-52.78	289.55	-0.89	-53.67
CCN(C)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004992881	0	36	0.0	-50.50	293.07	-3.65	-54.15
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004992882	0	37	-1.0	-45.54	314.63	-3.19	-48.73
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC(C)C	REAL250004992882	1	38	0.0	-39.17	317.76	-2.85	-42.02
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004992883	0	38	0.0	-67.67	304.87	-1.24	-68.91
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004992884	0	38	0.0	-47.12	293.88	-1.19	-48.31
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004992885	0	38	0.0	-57.69	298.33	-1.42	-59.11
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004992886	0	41	0.0	-45.83	311.10	-0.70	-46.53
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004992887	0	38	0.0	-68.22	305.98	-1.16	-69.38
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004992888	0	38	0.0	-62.79	305.27	-0.19	-62.98
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004992889	0	34	-1.0	-49.79	294.55	-0.30	-50.09
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004992890	0	37	0.0	-36.64	293.42	0.21	-36.43
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004992891	0	39	0.0	-39.28	318.33	0.73	-38.55
CCN(C)S(=O)(=O)[N-]C(=O)C(C)N1CCNCC1=O	REAL250004992892	0	38	-1.0	-57.65	312.64	-2.09	-59.74
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)N1C=C(N)C=N1	REAL250004992893	0	37	-1.0	-47.57	317.10	-1.76	-49.33
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)N1C=CC(N)=N1	REAL250004992894	0	37	-1.0	-46.79	316.87	-0.78	-47.57
CCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004992895	0	40	0.0	-46.83	305.00	-1.47	-48.30
CCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004992896	0	39	0.0	-42.36	308.72	-0.05	-42.41
CCN(C)S(=O)(=O)[N-]C(=O)C1CNCCS1(=O)=O	REAL250004992897	0	34	-1.0	-60.58	299.21	-5.24	-65.82
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004992898	0	39	0.0	-46.52	317.44	-1.81	-48.33
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004992899	0	36	0.0	-62.66	291.91	-2.16	-64.82
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2=C(C)C=CC=C2N1	REAL250004992900	0	38	-1.0	-48.83	322.63	1.16	-47.67
CCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004992901	0	39	0.0	-70.95	319.08	0.47	-70.48
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004992902	0	37	0.0	-56.83	299.45	-2.39	-59.22
CCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004992903	0	39	0.0	-55.75	302.71	-2.14	-57.89
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004992904	0	33	0.0	-46.18	272.44	-2.46	-48.64
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992905	0	31	-1.0	-42.61	290.05	-2.13	-44.74
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004992906	0	35	0.0	-79.48	303.00	-1.82	-81.30
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(CN)O1	REAL250004992906	1	34	-1.0	-53.14	299.53	-2.22	-55.36
CCN(C)S(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004992907	0	40	0.0	-49.52	322.88	-3.04	-52.56
CCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CNCCO1	REAL250004992907	1	39	-1.0	-48.91	319.71	-4.42	-53.33
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004992908	0	35	0.0	-46.19	297.25	-2.38	-48.57
CCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004992909	0	38	0.0	-52.73	318.26	0.61	-52.12
CCN(C)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004992910	0	39	0.0	-58.20	316.26	0.37	-57.83
CCN(C)S(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004992911	0	42	0.0	-59.90	311.60	-1.37	-61.27
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004992912	0	30	-1.0	-54.34	272.45	-6.44	-60.78
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004992912	1	31	0.0	-56.85	275.92	-6.05	-62.90
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004992913	0	32	0.0	-59.15	280.92	-2.14	-61.29
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004992914	0	39	0.0	-57.18	305.96	0.07	-57.11
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992915	0	39	0.0	-59.21	320.28	0.30	-58.91
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004992916	0	41	0.0	-68.75	312.84	-0.33	-69.08
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=C(N)C=NN1C	REAL250004992917	0	37	-1.0	-46.20	320.72	-1.76	-47.96
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004992918	0	38	0.0	-53.47	305.73	-0.30	-53.77
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004992919	0	38	0.0	-88.25	327.36	-2.00	-90.25
CCN(C)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004992920	0	36	0.0	-71.32	292.45	-0.10	-71.42
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004992921	0	36	0.0	-59.44	285.10	-0.80	-60.24
CCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004992922	0	36	0.0	-46.42	291.08	-0.09	-46.51
CCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCCN2	REAL250004992922	1	35	-1.0	-49.86	288.79	-1.35	-51.21
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004992923	0	34	0.0	-84.85	309.94	-2.97	-87.82
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004992924	0	31	-1.0	-53.19	276.36	-0.77	-53.96
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004992925	0	31	-1.0	-53.50	276.33	-0.74	-54.24
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004992926	0	35	0.0	-85.67	302.17	-0.58	-86.25
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC1=CC=CC=C1	REAL250004992927	0	38	0.0	-40.81	320.54	0.11	-40.70
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004992927	1	37	-1.0	-47.90	317.40	-0.24	-48.14
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004992928	0	37	0.0	-45.75	298.87	-1.37	-47.12
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004992928	1	36	-1.0	-47.35	296.73	-1.95	-49.30
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004992929	0	31	-1.0	-46.90	275.83	-7.09	-53.99
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(N)=O	REAL250004992929	1	32	0.0	-38.37	276.54	-6.74	-45.11
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004992930	0	31	-1.0	-49.05	271.73	-0.41	-49.46
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004992931	0	38	-1.0	-48.77	319.78	0.10	-48.67
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004992931	1	39	0.0	-40.16	322.84	1.44	-38.72
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004992932	0	40	0.0	-42.36	316.81	0.40	-41.96
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004992933	0	34	-1.0	-46.43	296.06	-0.98	-47.41
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C1=CC=CC=C1	REAL250004992933	1	35	0.0	-43.18	299.32	-0.66	-43.84
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004992934	0	41	0.0	-43.03	338.12	0.99	-42.04
CCN(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004992935	0	40	0.0	-74.66	329.16	-0.53	-75.19
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)(C)C	REAL250004992936	0	37	0.0	-45.12	291.79	-1.48	-46.60
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004992936	1	36	-1.0	-44.71	290.58	-1.79	-46.50
CCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004992937	0	38	0.0	-40.88	316.93	0.23	-40.65
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004992938	0	35	0.0	-76.73	302.08	-0.61	-77.34
CCN(C)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004992939	0	37	0.0	-72.46	307.66	-1.31	-73.77
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004992940	0	34	-1.0	-53.69	294.12	-0.00	-53.69
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004992941	0	34	-1.0	-54.83	294.01	0.01	-54.82
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004992942	0	34	-1.0	-49.03	298.83	-0.16	-49.19
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004992943	0	34	-1.0	-49.20	298.83	-0.17	-49.37
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004992944	0	38	0.0	-63.16	301.91	-0.15	-63.31
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004992945	0	35	-1.0	-53.96	301.33	0.57	-53.39
CCCC(C)(N)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992946	0	36	-1.0	-48.28	295.77	-1.89	-50.17
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992946	1	37	0.0	-46.73	297.86	-1.57	-48.30
CCN(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004992947	0	39	0.0	-65.87	310.99	0.48	-65.39
CCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004992948	0	32	0.0	-65.37	280.58	-5.81	-71.18
CCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004992948	1	31	-1.0	-44.73	277.28	-6.22	-50.95
CCN(C)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004992949	0	37	0.0	-63.03	297.56	-3.01	-66.04
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004992950	0	38	0.0	-60.10	298.25	-1.41	-61.51
CCN(C)S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004992951	0	34	-1.0	-44.50	296.63	0.27	-44.23
CCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004992952	0	37	0.0	-51.74	303.76	-0.42	-52.16
CCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004992953	0	39	0.0	-52.43	303.14	-2.06	-54.49
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004992954	0	35	0.0	-48.03	305.82	-1.68	-49.71
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004992954	1	34	-1.0	-44.93	304.68	-1.99	-46.92
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004992955	0	34	-1.0	-49.14	295.99	-1.00	-50.14
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C1=CC=CC=C1	REAL250004992955	1	35	0.0	-43.51	299.24	-0.68	-44.19
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004992956	0	35	0.0	-47.70	305.91	-1.66	-49.36
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004992956	1	34	-1.0	-48.07	302.83	-1.99	-50.06
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992957	0	36	-1.0	-44.31	294.13	-1.63	-45.94
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992957	1	37	0.0	-45.04	295.20	-1.34	-46.38
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004992958	0	41	0.0	-67.41	324.18	0.52	-66.89
CCN(C)S(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004992959	0	38	-1.0	-51.37	315.85	0.47	-50.90
CCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004992959	1	39	0.0	-42.57	313.85	1.94	-40.63
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004992960	0	33	0.0	-62.84	276.32	-2.07	-64.91
CCN(C)S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004992960	1	32	-1.0	-49.93	273.03	-3.44	-53.37
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CC=CC=C1	REAL250004992961	0	38	0.0	-40.81	320.53	0.11	-40.70
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004992961	1	37	-1.0	-44.77	319.82	-0.19	-44.96
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004992962	0	41	0.0	-70.01	324.34	0.55	-69.46
CCN(C)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004992963	0	39	0.0	-69.08	318.47	-0.41	-69.49
CCN(C)S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004992964	0	29	-1.0	-45.17	264.76	-3.00	-48.17
CCN(C)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004992964	1	30	0.0	-40.61	267.12	-1.65	-42.26
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004992965	0	35	0.0	-46.89	294.85	-3.83	-50.72
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250004992965	1	34	-1.0	-44.84	293.72	-4.14	-48.98
CCCCC(N)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992966	0	36	-1.0	-47.16	301.09	-1.68	-48.84
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004992966	1	37	0.0	-44.72	304.17	-1.35	-46.07
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004992967	0	34	-1.0	-46.48	296.07	-0.98	-47.46
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1	REAL250004992967	1	35	0.0	-43.17	299.33	-0.66	-43.83
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004992968	0	38	0.0	-50.22	301.85	-0.17	-50.39
CCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004992969	0	38	0.0	-58.68	318.19	-0.16	-58.84
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004992970	0	38	0.0	-54.46	297.87	-0.50	-54.96
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004992971	0	38	0.0	-44.75	297.86	-0.27	-45.02
CCN(C)S(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004992972	0	38	0.0	-49.73	296.40	0.00	-49.73
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1Cl	REAL250004992973	0	31	-1.0	-52.66	288.87	-0.25	-52.91
CCN(C)S(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004992974	0	41	0.0	-65.01	339.24	0.91	-64.10
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004992975	0	31	-1.0	-47.46	281.79	-0.67	-48.13
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004992976	0	38	0.0	-76.39	304.86	-1.23	-77.62
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004992977	0	38	0.0	-59.91	298.23	-1.41	-61.32
CCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004992978	0	37	0.0	-40.39	292.51	-1.40	-41.79
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004992979	0	30	-1.0	-50.29	271.31	-1.67	-51.96
CCN(C)S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004992980	0	32	-1.0	-45.41	272.41	-4.40	-49.81
CCN(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004992981	0	36	0.0	-40.46	293.19	-2.29	-42.75
CCN(C)S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004992981	1	35	-1.0	-49.41	292.62	-3.42	-52.83
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004992982	0	32	-1.0	-45.71	272.32	-4.42	-50.13
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004992983	0	27	-1.0	-50.66	262.66	-2.63	-53.29
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004992984	0	30	-1.0	-55.11	284.96	-4.12	-59.23
CCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004992984	1	31	0.0	-79.56	288.43	-3.73	-83.29
CCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004992985	0	37	0.0	-62.19	298.77	-1.91	-64.10
CCN(C)S(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004992986	0	30	-1.0	-45.82	280.80	-2.39	-48.21
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2=CC=CC=C2C1	REAL250004992987	0	39	0.0	-43.79	323.73	0.37	-43.42
CCN(C)S(=O)(=O)[N-]C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004992987	1	38	-1.0	-47.35	320.30	0.10	-47.25
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004992988	0	41	0.0	-43.03	338.15	0.98	-42.05
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(N)S1	REAL250004992989	0	30	-1.0	-50.62	279.73	-2.00	-52.62
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004992990	0	38	0.0	-43.62	323.50	-0.78	-44.40
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1Cl	REAL250004992991	0	31	-1.0	-52.87	288.84	-0.23	-53.10
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)CC)CCC[NH2+]1	REAL250004992992	0	39	0.0	-43.70	314.09	0.90	-42.80
CCN(C)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004992993	0	44	0.0	-51.48	324.26	-0.10	-51.58
CCN(C)S(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004992994	0	35	-1.0	-57.39	299.50	-3.52	-60.91
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004992995	0	38	0.0	-38.82	295.94	-0.12	-38.94
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004992996	0	32	-1.0	-55.11	285.09	-2.19	-57.30
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004992997	0	38	-1.0	-53.84	313.77	1.36	-52.48
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004992998	0	32	0.0	-79.05	285.11	-2.50	-81.55
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004992998	1	31	-1.0	-50.64	281.64	-2.91	-53.55
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004992999	0	39	0.0	-59.81	314.04	1.63	-58.18
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004993000	0	36	0.0	-44.05	289.30	-0.60	-44.65
CCN(C)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004993001	0	32	0.0	-54.90	271.53	-1.63	-56.53
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004993002	0	37	0.0	-60.37	297.22	-3.30	-63.67
CCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004993003	0	39	0.0	-42.07	321.11	-1.15	-43.22
CCN(C)S(=O)(=O)[N-]C(=O)CNCC1CCCO1	REAL250004993003	1	38	-1.0	-49.49	318.46	-2.49	-51.98
CCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004993004	0	41	0.0	-62.01	335.02	-3.27	-65.28
CCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004993005	0	41	0.0	-43.03	338.13	0.99	-42.04
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004993006	0	31	-1.0	-43.70	277.52	-0.34	-44.04
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004993007	0	41	0.0	-38.72	333.70	0.72	-38.00
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004993008	0	39	0.0	-78.68	322.22	1.44	-77.24
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004993009	0	39	0.0	-70.69	316.72	1.45	-69.24
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004993010	0	44	0.0	-44.33	341.46	0.26	-44.07
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCCCC1	REAL250004993010	1	43	-1.0	-47.22	338.35	-0.07	-47.29
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1C	REAL250004993011	0	37	-1.0	-45.47	308.93	0.04	-45.43
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1C	REAL250004993011	1	38	0.0	-43.52	306.29	0.17	-43.35
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=C(C)C=C1	REAL250004993012	0	37	-1.0	-46.97	317.48	-0.30	-47.27
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=C(C)C=C1	REAL250004993012	1	38	0.0	-43.32	320.73	0.01	-43.31
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004993013	0	36	0.0	-59.27	296.20	-0.51	-59.78
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)F	REAL250004993014	0	31	0.0	-48.30	273.48	-2.64	-50.94
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004993014	1	30	-1.0	-41.95	272.39	-2.94	-44.89
CCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004993015	0	37	0.0	-68.37	289.61	-1.66	-70.03
CCN(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004993016	0	36	0.0	-58.51	298.12	-0.35	-58.86
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CN=C(N)S1	REAL250004993017	0	33	-1.0	-47.32	305.19	-1.05	-48.37
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004993018	0	35	0.0	-69.98	293.32	-0.78	-70.76
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004993019	0	39	0.0	-45.82	318.11	0.75	-45.07
CCN(C)S(=O)(=O)[N-]C(=O)C1(NC2CC2)CCC1	REAL250004993019	1	38	-1.0	-45.90	313.02	0.26	-45.64
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004993020	0	33	0.0	-68.67	292.42	-3.41	-72.08
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004993020	1	32	-1.0	-44.43	288.95	-3.81	-48.24
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004993021	0	31	-1.0	-46.67	276.54	-1.83	-48.50
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004993022	0	31	-1.0	-57.01	279.82	-2.33	-59.34
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004993023	0	34	-1.0	-52.17	292.36	-0.09	-52.26
CCN(C)S(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004993024	0	43	0.0	-39.24	331.54	0.83	-38.41
CCN(C)S(=O)(=O)[N-]C(=O)C(NC)C1=CN(C)N=C1	REAL250004993025	0	37	-1.0	-53.87	323.26	-2.38	-56.25
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004993026	0	39	0.0	-60.43	316.05	-1.94	-62.37
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993027	0	39	-1.0	-47.41	314.96	-1.29	-48.70
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993027	1	40	0.0	-44.03	318.06	-0.97	-45.00
CCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004993028	0	37	0.0	-40.64	304.32	-0.06	-40.70
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250004993029	0	35	-1.0	-51.61	308.37	-3.02	-54.63
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=NC=CC=N1	REAL250004993029	1	36	0.0	-39.71	311.34	-2.65	-42.36
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993030	0	37	0.0	-39.65	303.42	-0.24	-39.89
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004993031	0	30	-1.0	-50.21	283.71	-4.07	-54.28
CCN(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004993032	0	36	0.0	-69.09	296.10	-1.56	-70.65
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004993033	0	38	0.0	-56.78	300.60	-0.28	-57.06
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004993034	0	34	0.0	-84.81	301.63	-4.23	-89.04
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004993035	0	33	0.0	-63.19	276.22	-2.09	-65.28
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004993035	1	32	-1.0	-49.61	273.14	-3.43	-53.04
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004993036	0	30	-1.0	-54.76	272.36	-1.78	-56.54
CCN(C)S(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004993037	0	39	0.0	-38.69	323.67	1.36	-37.33
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004993038	0	36	0.0	-45.48	290.32	-2.42	-47.90
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004993038	1	35	-1.0	-45.63	287.15	-3.80	-49.43
CCN(C)S(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004993039	0	35	-1.0	-49.78	300.76	0.25	-49.53
CCN(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004993040	0	38	0.0	-65.06	308.10	-0.11	-65.17
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004993041	0	36	0.0	-80.76	305.27	0.69	-80.07
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004993042	0	29	-1.0	-53.34	266.97	-3.65	-56.99
C=CCCCC(N)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993043	0	37	-1.0	-46.89	313.90	-1.11	-48.00
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993043	1	38	0.0	-45.17	316.99	-0.78	-45.95
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004993044	0	33	0.0	-63.25	276.22	-2.09	-65.34
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004993044	1	32	-1.0	-49.68	273.13	-3.43	-53.11
CCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004993045	0	40	0.0	-40.37	308.82	-1.01	-41.38
CCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004993046	0	38	0.0	-52.59	297.89	-0.42	-53.01
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004993047	0	34	-1.0	-47.56	295.45	-0.06	-47.62
CCN(C)S(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004993048	0	42	0.0	-60.90	339.79	0.29	-60.61
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004993049	0	35	-1.0	-54.11	301.34	0.55	-53.56
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004993050	0	38	0.0	-47.83	296.91	-0.10	-47.93
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004993051	0	30	-1.0	-56.75	272.12	-2.65	-59.40
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004993052	0	35	0.0	-43.72	293.68	-0.48	-44.20
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004993053	0	38	0.0	-67.91	294.96	-0.16	-68.07
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004993054	0	38	0.0	-40.62	305.55	-0.09	-40.71
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004993055	0	38	0.0	-55.15	294.28	-0.31	-55.46
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004993056	0	34	0.0	-68.24	297.41	-2.45	-70.69
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004993056	1	33	-1.0	-48.87	293.95	-2.86	-51.73
CCN(C)S(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250004993057	0	37	0.0	-65.52	307.90	-0.21	-65.73
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004993058	0	37	0.0	-84.18	323.13	-3.47	-87.65
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004993059	0	38	0.0	-84.07	319.88	0.14	-83.93
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004993060	0	35	-1.0	-53.35	299.19	0.51	-52.84
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004993061	0	33	-1.0	-54.95	292.32	-1.78	-56.73
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(NC)=C1	REAL250004993062	0	34	-1.0	-53.24	296.26	0.15	-53.09
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004993063	0	40	0.0	-44.91	321.74	-0.83	-45.74
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004993063	1	39	-1.0	-44.14	320.61	-1.14	-45.28
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004993064	0	38	0.0	-60.97	306.58	-1.20	-62.17
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004993065	0	39	0.0	-60.92	300.54	-0.03	-60.95
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004993066	0	40	0.0	-40.38	308.83	-1.02	-41.40
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004993067	0	41	0.0	-39.42	325.79	0.45	-38.97
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004993068	0	29	-1.0	-41.57	262.70	-3.01	-44.58
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004993068	1	30	0.0	-41.07	267.62	-1.66	-42.73
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004993069	0	42	0.0	-72.07	327.20	1.03	-71.04
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004993070	0	31	-1.0	-48.49	273.35	-7.07	-55.56
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(N)=O	REAL250004993070	1	32	0.0	-38.37	276.54	-6.74	-45.11
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004993071	0	38	0.0	-50.72	304.89	-1.14	-51.86
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004993072	0	41	0.0	-49.73	313.52	-0.49	-50.22
CCN(C)S(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004993073	0	36	-1.0	-47.19	293.15	-1.60	-48.79
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004993074	0	36	0.0	-51.53	287.97	-3.32	-54.85
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004993074	1	35	-1.0	-43.52	293.60	-3.74	-47.26
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004993075	0	36	0.0	-45.69	311.08	-0.02	-45.71
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993076	0	40	0.0	-41.72	313.44	-0.87	-42.59
CCN(C)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004993077	0	41	0.0	-57.42	324.42	0.80	-56.62
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004993078	0	38	0.0	-87.96	323.69	0.20	-87.76
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004993079	0	37	0.0	-54.88	316.54	-2.10	-56.98
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC	REAL250004993079	1	36	-1.0	-48.58	315.41	-2.41	-50.99
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004993080	0	33	-1.0	-45.92	291.03	-3.19	-49.11
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(=O)OC	REAL250004993080	1	34	0.0	-37.98	294.23	-2.88	-40.86
CCN(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004993081	0	41	0.0	-62.99	324.04	-0.36	-63.35
CCN(C)S(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004993082	0	35	-1.0	-52.22	301.06	-1.67	-53.89
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004993083	0	33	0.0	-39.73	272.27	-4.27	-44.00
CCN(C)S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004993084	0	33	-1.0	-47.45	272.93	-3.72	-51.17
CCN(C)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004993084	1	34	0.0	-44.33	272.56	-2.25	-46.58
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004993085	0	35	0.0	-40.69	293.22	-3.69	-44.38
CCN(C)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004993086	0	36	0.0	-58.49	292.91	-0.16	-58.65
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004993087	0	37	0.0	-43.71	311.92	-1.97	-45.68
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004993088	0	38	0.0	-51.72	299.25	-1.20	-52.92
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(N)C(C)=NS1	REAL250004993089	0	30	-1.0	-47.52	278.00	-2.38	-49.90
CCN(C)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004993090	0	38	0.0	-59.19	300.62	-0.73	-59.92
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004993091	0	33	-1.0	-41.59	289.53	-4.34	-45.93
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004993091	1	34	0.0	-43.16	293.00	-3.95	-47.11
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004993092	0	41	0.0	-61.06	312.88	-0.08	-61.14
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004993093	0	34	0.0	-75.92	297.10	-2.43	-78.35
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)(F)F	REAL250004993094	0	31	0.0	-38.88	277.13	-2.42	-41.30
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004993094	1	30	-1.0	-40.13	276.76	-2.63	-42.76
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(CN)S1	REAL250004993095	0	33	-1.0	-48.42	302.31	-3.27	-51.69
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004993095	1	34	0.0	-76.93	305.78	-2.87	-79.80
CCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004993096	0	39	0.0	-53.08	308.63	-2.36	-55.44
CCN(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004993097	0	41	0.0	-57.87	324.92	0.76	-57.11
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004993098	0	41	0.0	-50.72	322.80	-0.69	-51.41
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004993099	0	35	-1.0	-47.84	298.40	-1.23	-49.07
CCN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004993100	0	37	0.0	-73.45	308.56	-3.13	-76.58
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004993101	0	36	0.0	-54.30	300.22	-3.41	-57.71
CCN(C)S(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004993101	1	35	-1.0	-44.07	296.82	-3.68	-47.75
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004993102	0	41	0.0	-59.03	312.05	-0.68	-59.71
CCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004993103	0	41	0.0	-71.46	321.90	0.12	-71.34
CCN(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004993104	0	41	0.0	-53.56	322.22	-0.22	-53.78
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004993105	0	35	0.0	-64.01	297.60	-0.86	-64.87
CCN(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004993106	0	36	0.0	-74.05	296.95	-2.40	-76.45
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004993107	0	35	-1.0	-59.03	299.43	-1.65	-60.68
CCN(C)S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004993107	1	36	0.0	-74.59	302.54	-0.30	-74.89
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004993108	0	36	-1.0	-50.40	310.18	-1.35	-51.75
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC1=CC=CC=N1	REAL250004993108	1	37	0.0	-36.40	313.32	-1.00	-37.40
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004993109	0	39	0.0	-60.05	309.57	-0.04	-60.09
CCN(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004993110	0	38	0.0	-58.72	308.70	0.04	-58.68
CCN(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004993111	0	42	0.0	-66.28	325.05	-2.46	-68.74
CCN(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004993112	0	42	0.0	-80.68	339.07	-0.78	-81.46
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993113	0	36	-1.0	-43.98	303.04	-1.64	-45.62
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993113	1	37	0.0	-44.64	304.17	-1.35	-45.99
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CC=NC=C1	REAL250004993114	0	37	0.0	-43.60	315.47	-1.67	-45.27
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004993114	1	36	-1.0	-46.59	312.45	-2.00	-48.59
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004993115	0	30	-1.0	-49.03	271.60	-1.67	-50.70
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004993116	0	42	0.0	-43.99	333.81	0.20	-43.79
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC1CC=CCC1	REAL250004993116	1	41	-1.0	-44.16	332.76	-0.08	-44.24
CCN(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004993117	0	39	0.0	-68.47	313.27	-3.03	-71.50
CCN(C)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004993118	0	41	0.0	-56.80	323.23	0.30	-56.50
CCN(C)S(=O)(=O)[N-]C(=O)C1NCC2=NC(C)=NC=C21	REAL250004993119	0	36	-1.0	-49.68	314.13	-2.80	-52.48
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004993120	0	39	0.0	-51.45	316.09	-1.67	-53.12
CCN(C)S(=O)(=O)[N-]C(=O)C1(NC)CC(OC)C1	REAL250004993120	1	38	-1.0	-49.53	315.15	-3.01	-52.54
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004993121	0	42	0.0	-47.63	313.16	-2.17	-49.80
CCN(C)S(=O)(=O)[N-]C(=O)C1(N)CCOCC1(C)C	REAL250004993121	1	41	-1.0	-49.01	314.88	-2.49	-51.50
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004993122	0	36	0.0	-49.76	294.17	-5.20	-54.96
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004993122	1	35	-1.0	-48.92	291.47	-5.47	-54.39
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004993123	0	41	0.0	-38.57	318.54	0.48	-38.09
CCN(C)S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004993124	0	33	-1.0	-47.27	279.04	-4.27	-51.54
CCN(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004993124	1	34	0.0	-45.02	282.66	-3.05	-48.07
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004993125	0	42	0.0	-61.10	317.34	0.64	-60.46
CCN(C)S(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]C	REAL250004993126	0	41	0.0	-46.02	335.62	1.98	-44.04
CCN(C)S(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)NC	REAL250004993126	1	40	-1.0	-49.93	337.43	0.64	-49.29
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004993127	0	44	0.0	-44.35	341.46	0.26	-44.09
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1CCCCC1	REAL250004993127	1	43	-1.0	-47.25	338.36	-0.06	-47.31
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004993128	0	33	-1.0	-44.35	294.77	-1.36	-45.71
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CN1C=NC=N1	REAL250004993128	1	34	0.0	-37.51	294.89	-0.86	-38.37
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC1=CC=CC=C1	REAL250004993129	0	41	0.0	-48.53	342.49	0.88	-47.65
CCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)CCC1=CC=CC=C1	REAL250004993129	1	40	-1.0	-45.34	341.45	0.60	-44.74
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCC1=CC=CC=C1	REAL250004993130	0	41	0.0	-48.16	342.59	0.90	-47.26
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CCC1=CC=CC=C1	REAL250004993130	1	40	-1.0	-48.76	339.40	0.55	-48.21
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004993131	0	36	0.0	-66.36	302.03	-2.32	-68.68
CCN(C)S(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004993131	1	35	-1.0	-53.83	298.36	-3.67	-57.50
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004993132	0	39	0.0	-80.66	306.82	-0.91	-81.57
CCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004993133	0	44	0.0	-42.73	342.62	0.58	-42.15
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004993134	0	32	0.0	-45.92	287.15	-1.58	-47.50
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004993135	0	42	0.0	-44.50	335.33	-1.76	-46.26
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCCCO1	REAL250004993135	1	41	-1.0	-45.52	333.23	-1.67	-47.19
CCN(C)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004993136	0	36	0.0	-68.22	301.72	-1.13	-69.35
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004993137	0	39	0.0	-63.42	314.15	0.36	-63.06
CCN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004993138	0	39	0.0	-43.16	300.39	0.02	-43.14
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1=C(C)N(C)N=C1	REAL250004993139	0	37	-1.0	-48.58	311.80	-2.95	-51.53
CCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004993140	0	39	0.0	-58.50	308.94	-0.95	-59.45
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004993141	0	31	-1.0	-52.10	278.06	-2.97	-55.07
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004993141	1	32	0.0	-52.27	281.51	-2.56	-54.83
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004993142	0	42	0.0	-38.95	332.84	1.15	-37.80
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004993143	0	39	0.0	-39.65	308.42	0.36	-39.29
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004993144	0	44	0.0	-40.75	334.13	0.49	-40.26
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004993145	0	38	0.0	-60.29	304.97	-0.30	-60.59
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250004993146	0	41	0.0	-71.68	315.97	-0.35	-72.03
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004993147	0	39	0.0	-38.88	317.46	0.66	-38.22
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N)N=C1C	REAL250004993148	0	32	-1.0	-45.01	282.94	-0.60	-45.61
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004993149	0	35	0.0	-51.45	296.66	-1.34	-52.79
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004993149	1	34	-1.0	-42.26	300.71	-1.80	-44.06
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004993150	0	36	0.0	-47.71	299.75	-3.44	-51.15
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004993150	1	35	-1.0	-46.26	298.02	-3.53	-49.79
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004993151	0	42	0.0	-60.74	327.77	0.69	-60.05
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CN(C)N=C1C	REAL250004993152	0	37	-1.0	-50.28	318.64	-2.43	-52.71
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004993153	0	39	0.0	-46.70	313.69	-2.68	-49.38
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004993153	1	38	-1.0	-43.88	312.27	-2.80	-46.68
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](N)(C(=O)OC)C1	REAL250004993154	0	37	-1.0	-46.09	316.06	-1.74	-47.83
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004993154	1	38	0.0	-62.96	321.84	-1.98	-64.94
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004993155	0	38	0.0	-43.66	294.90	-0.11	-43.77
CCN(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004993156	0	36	0.0	-40.07	299.19	-1.31	-41.38
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004993157	0	38	0.0	-60.71	305.49	-0.34	-61.05
CCN(C)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004993158	0	32	0.0	-73.55	287.69	-2.30	-75.85
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004993159	0	35	0.0	-41.10	292.21	-0.51	-41.61
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N(C)CC)C[NH2+]C1	REAL250004993160	0	36	0.0	-59.72	298.80	-0.91	-60.63
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004993161	0	39	0.0	-84.50	322.24	1.44	-83.06
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004993162	0	41	0.0	-60.33	319.74	0.08	-60.25
C=CC1(CC(=O)[N-]S(=O)(=O)N(C)CC)CC[NH2+]CC1	REAL250004993163	0	42	0.0	-66.81	318.84	0.38	-66.43
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004993164	0	42	0.0	-41.25	327.16	0.74	-40.51
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004993165	0	38	0.0	-46.35	299.44	-0.25	-46.60
CCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004993166	0	34	0.0	-45.85	304.67	-0.36	-46.21
CCN(C)S(=O)(=O)[N-]C(=O)CNCCC(F)(F)F	REAL250004993166	1	33	-1.0	-44.18	301.67	-1.73	-45.91
CCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004993167	0	42	0.0	-42.77	326.05	0.73	-42.04
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004993168	0	42	0.0	-39.09	328.93	1.03	-38.06
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004993169	0	32	0.0	-50.10	279.79	-2.65	-52.75
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(CN)C=CO1	REAL250004993169	1	31	-1.0	-49.27	276.60	-3.06	-52.33
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004993170	0	42	0.0	-63.03	339.39	1.15	-61.88
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(F)C(OC)N1	REAL250004993171	0	38	-1.0	-45.26	318.28	-3.16	-48.42
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004993172	0	42	0.0	-45.91	318.86	0.25	-45.66
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CC2CCC1C2	REAL250004993172	1	41	-1.0	-49.09	319.08	-0.13	-49.22
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004993173	0	38	0.0	-45.02	298.04	-0.28	-45.30
CCN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004993174	0	34	0.0	-51.66	297.38	-2.67	-54.33
CCN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004993174	1	33	-1.0	-46.44	293.92	-3.00	-49.44
CCN(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004993175	0	37	0.0	-47.00	290.57	-1.73	-48.73
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004993176	0	39	0.0	-40.78	313.24	0.27	-40.51
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC(C)=CC(C)=C1	REAL250004993177	0	40	-1.0	-49.95	338.88	0.34	-49.61
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC(C)=CC(C)=C1	REAL250004993177	1	41	0.0	-43.23	342.17	0.66	-42.57
CCN(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004993178	0	35	0.0	-44.42	289.71	-1.06	-45.48
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004993179	0	38	0.0	-44.99	298.01	-0.29	-45.28
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004993180	0	42	0.0	-52.94	318.32	0.67	-52.27
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004993181	0	35	0.0	-48.72	298.25	-1.55	-50.27
CCN(C)S(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004993181	1	34	-1.0	-44.29	295.29	-1.82	-46.11
CCN(C)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004993182	0	35	0.0	-66.42	297.92	-3.49	-69.91
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004993183	0	40	0.0	-47.96	334.23	-1.21	-49.17
CCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004993184	0	36	0.0	-43.07	294.13	-0.05	-43.12
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004993185	0	40	0.0	-73.00	326.17	1.01	-71.99
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004993186	0	41	0.0	-79.75	323.03	-0.49	-80.24
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004993187	0	41	0.0	-49.44	299.72	-0.40	-49.84
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004993188	0	44	0.0	-52.89	330.04	0.70	-52.19
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004993189	0	39	0.0	-43.74	304.05	0.04	-43.70
CCN(C)S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004993190	0	31	-1.0	-52.52	279.58	-2.73	-55.25
CCN(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004993191	0	36	0.0	-67.70	302.05	-1.20	-68.90
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CS1	REAL250004993192	0	34	-1.0	-43.99	310.43	-1.11	-45.10
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CC=CS1	REAL250004993192	1	35	0.0	-41.02	311.15	-0.79	-41.81
CCN(C)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004993193	0	38	0.0	-71.69	312.46	-0.91	-72.60
C#CCC1(C(=O)[N-]S(=O)(=O)N(C)CC)CC[NH2+]CC1	REAL250004993194	0	40	0.0	-55.66	319.67	1.07	-54.59
CCN(C)S(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)CN1	REAL250004993195	0	34	-1.0	-51.21	301.40	-6.02	-57.23
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NCCOC2=C1	REAL250004993196	0	36	-1.0	-56.56	310.00	-0.57	-57.13
CCN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004993197	0	40	0.0	-74.08	326.68	-2.54	-76.62
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(N)C=C(Cl)S1	REAL250004993198	0	28	-1.0	-46.75	279.51	-1.03	-47.78
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004993199	0	33	-1.0	-42.71	291.13	-3.04	-45.75
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004993200	0	42	0.0	-58.57	333.76	1.11	-57.46
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2N1	REAL250004993201	0	35	-1.0	-50.61	309.84	-1.03	-51.64
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C1=CC=CC=C1	REAL250004993202	0	41	0.0	-39.52	335.22	0.77	-38.75
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C(C)C1=CC=CC=C1	REAL250004993202	1	40	-1.0	-44.50	332.88	0.49	-44.01
CCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004993203	0	39	0.0	-60.25	322.36	-0.51	-60.76
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004993204	0	38	0.0	-37.49	305.23	0.07	-37.42
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004993205	0	39	0.0	-42.52	300.01	-0.23	-42.75
CCN(C)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004993206	0	39	0.0	-68.14	304.89	0.79	-67.35
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004993207	0	38	-1.0	-51.92	309.66	-2.78	-54.70
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCO1	REAL250004993207	1	39	0.0	-49.43	312.31	-2.23	-51.66
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004993208	0	39	0.0	-62.98	308.90	-0.02	-63.00
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993209	0	37	0.0	-62.98	301.09	-1.34	-64.32
CCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004993210	0	41	0.0	-60.75	336.55	0.64	-60.11
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004993211	0	39	0.0	-49.08	307.80	-0.67	-49.75
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004993212	0	38	0.0	-76.53	324.56	-0.00	-76.53
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004993213	0	38	0.0	-67.67	304.87	-1.24	-68.91
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004993214	0	34	-1.0	-50.13	288.47	-4.07	-54.20
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)OC	REAL250004993214	1	35	0.0	-45.01	291.60	-3.72	-48.73
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CN(C)N=C1	REAL250004993215	0	37	-1.0	-49.38	320.83	-2.49	-51.87
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CN(C)N=C1	REAL250004993215	1	38	0.0	-46.01	323.82	-2.16	-48.17
CCN(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004993216	0	42	0.0	-71.85	331.10	-0.24	-72.09
CCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004993217	0	38	0.0	-65.07	304.70	-0.41	-65.48
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004993218	0	38	0.0	-40.61	306.68	-0.35	-40.96
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004993219	0	38	0.0	-40.57	306.66	-0.35	-40.92
CCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004993220	0	36	0.0	-48.52	294.40	-3.11	-51.63
CCN(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004993221	0	34	-1.0	-53.13	295.20	-2.54	-55.67
CCN(C)S(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004993221	1	35	0.0	-70.21	298.29	-1.16	-71.37
CCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004993222	0	41	0.0	-57.59	322.23	0.05	-57.54
CCN(C)S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004993223	0	40	0.0	-56.01	311.57	-0.61	-56.62
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004993224	0	41	0.0	-58.13	316.31	0.39	-57.74
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004993225	0	42	0.0	-40.64	329.27	1.00	-39.64
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004993226	0	38	0.0	-45.88	304.15	-0.83	-46.71
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004993226	1	37	-1.0	-45.17	299.65	-1.21	-46.38
CCN(C)S(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004993227	0	39	0.0	-60.41	313.67	-0.02	-60.43
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004993228	0	41	0.0	-45.62	329.35	-0.47	-46.09
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004993228	1	40	-1.0	-44.80	326.81	-0.83	-45.63
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004993229	0	42	0.0	-48.25	330.36	0.34	-47.91
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CC2(CCC2)C1	REAL250004993229	1	41	-1.0	-47.88	334.87	-0.05	-47.93
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004993230	0	42	0.0	-46.63	315.40	-0.42	-47.05
CCN(C)S(=O)(=O)[N-]C(=O)C1CCNC2C1C2(F)F	REAL250004993231	0	35	-1.0	-44.18	297.71	-1.24	-45.42
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004993232	0	30	-1.0	-42.03	274.05	-2.98	-45.01
CCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004993233	0	42	0.0	-56.94	334.43	-0.11	-57.05
CCN(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004993234	0	38	0.0	-56.93	302.10	-0.17	-57.10
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004993235	0	42	0.0	-82.48	324.72	-0.55	-83.03
CCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004993236	0	31	-1.0	-56.59	277.53	-2.92	-59.51
CCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004993237	0	39	0.0	-44.12	309.31	0.13	-43.99
CCN(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004993238	0	38	0.0	-70.89	304.77	-1.38	-72.27
CCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004993239	0	40	0.0	-69.51	312.41	0.80	-68.71
CCN(C)S(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004993240	0	38	-1.0	-46.62	319.49	1.28	-45.34
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004993241	0	41	0.0	-46.83	336.98	-2.11	-48.94
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CCOC(C)C	REAL250004993241	1	40	-1.0	-44.91	335.84	-2.42	-47.33
CCOCCC(N)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993242	0	37	-1.0	-48.11	313.62	-3.20	-51.31
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004993243	0	38	0.0	-40.57	306.67	-0.38	-40.95
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004993244	0	42	0.0	-47.36	332.59	-2.12	-49.48
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCOCC1	REAL250004993244	1	41	-1.0	-47.93	329.49	-2.45	-50.38
CCN(C)S(=O)(=O)[N-]C(=O)CC1(N)CS(=O)(=O)C1	REAL250004993245	0	34	-1.0	-48.72	300.28	-6.03	-54.75
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004993246	0	36	0.0	-66.37	298.43	-3.47	-69.84
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004993247	0	38	0.0	-65.54	301.91	-0.17	-65.71
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004993248	0	40	0.0	-42.40	310.54	-0.87	-43.27
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004993248	1	39	-1.0	-49.01	308.59	-1.19	-50.20
CCN(C)S(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004993249	0	34	-1.0	-45.08	293.17	-2.07	-47.15
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004993250	0	34	-1.0	-45.09	293.03	-1.86	-46.95
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004993250	1	35	0.0	-43.13	296.15	-0.57	-43.70
CCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004993251	0	42	0.0	-53.42	319.64	-0.51	-53.93
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004993252	0	38	0.0	-67.66	304.86	-1.24	-68.90
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004993253	0	39	0.0	-74.18	313.70	-1.86	-76.04
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004993254	0	42	0.0	-61.25	322.60	0.33	-60.92
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004993255	0	34	-1.0	-47.26	297.24	-3.51	-50.77
CCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004993256	0	38	0.0	-66.72	310.23	-0.19	-66.91
CCN(C)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004993257	0	41	0.0	-76.74	314.89	-0.80	-77.54
CCN(C)S(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004993258	0	39	0.0	-70.79	322.14	-2.45	-73.24
CCN(C)S(=O)(=O)[N-]C(=O)C1CCNC2=CC=CC=C21	REAL250004993259	0	38	-1.0	-50.06	310.33	1.57	-48.49
CCN(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004993260	0	37	-1.0	-45.92	312.29	-0.50	-46.42
CCN(C)S(=O)(=O)[N-]C(=O)C1=NC=C(N)C=C1Cl	REAL250004993261	0	30	-1.0	-56.18	284.66	-2.15	-58.33
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004993262	0	34	0.0	-82.17	298.10	-2.50	-84.67
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004993263	0	39	0.0	-55.10	316.62	1.41	-53.69
CCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC(C)=C1	REAL250004993264	0	41	0.0	-58.61	339.60	0.51	-58.10
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004993265	0	42	0.0	-57.55	310.88	-0.03	-57.58
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004993266	0	40	0.0	-37.65	319.43	-1.31	-38.96
CCN(C)S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004993267	0	30	-1.0	-51.49	276.14	-3.67	-55.16
CCN(C)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004993267	1	31	0.0	-82.25	279.60	-3.27	-85.52
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004993268	0	42	0.0	-44.42	315.07	0.05	-44.37
CCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004993269	0	41	0.0	-53.11	320.60	-0.35	-53.46
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004993270	0	39	0.0	-58.51	307.21	0.47	-58.04
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2=CC=C(N)C=C2)CC1	REAL250004993271	0	38	-1.0	-51.08	319.82	1.65	-49.43
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004993272	0	39	0.0	-70.76	310.75	-1.70	-72.46
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004993273	0	39	0.0	-42.77	296.77	-0.54	-43.31
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004993274	0	42	0.0	-73.98	328.88	0.81	-73.17
CCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004993275	0	39	0.0	-42.42	305.62	0.87	-41.55
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)SC	REAL250004993276	0	35	0.0	-38.42	298.16	-1.86	-40.28
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004993276	1	34	-1.0	-42.91	297.52	-1.86	-44.77
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CSC=C1	REAL250004993277	0	35	0.0	-40.94	310.73	-0.98	-41.92
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CSC=C1	REAL250004993277	1	34	-1.0	-43.65	310.04	-1.27	-44.92
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004993278	0	42	0.0	-44.66	314.95	0.05	-44.61
CCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004993279	0	35	-1.0	-43.51	296.94	-2.32	-45.83
CCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004993279	1	36	0.0	-55.16	299.96	-1.00	-56.16
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1F	REAL250004993280	0	31	-1.0	-50.25	285.38	-0.57	-50.82
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004993281	0	38	0.0	-68.74	326.69	-1.88	-70.62
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH3+])C(C)=C1	REAL250004993282	0	41	0.0	-87.96	335.25	0.46	-87.50
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004993283	0	39	0.0	-47.29	310.41	-1.93	-49.22
CCN(C)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004993284	0	39	0.0	-71.43	317.65	-2.74	-74.17
CCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004993285	0	41	0.0	-47.47	334.33	1.30	-46.17
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004993286	0	40	0.0	-42.03	317.42	-0.74	-42.77
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004993287	0	36	0.0	-47.60	290.60	-1.52	-49.12
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004993287	1	35	-1.0	-45.21	287.52	-2.86	-48.07
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004993288	0	32	0.0	-68.50	283.76	-4.41	-72.91
CCN(C)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004993288	1	32	0.0	-84.64	283.76	-4.37	-89.01
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004993288	1	31	-1.0	-45.76	280.29	-4.81	-50.57
CCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004993289	0	38	0.0	-38.28	302.11	0.11	-38.17
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004993290	0	39	0.0	-68.36	308.35	-0.07	-68.43
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004993291	0	37	0.0	-40.43	292.51	-1.40	-41.83
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004993292	0	37	0.0	-41.69	295.42	-1.50	-43.19
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004993293	0	38	0.0	-37.93	302.19	0.13	-37.80
CCN(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004993294	0	36	0.0	-46.55	297.61	-0.71	-47.26
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004993295	0	30	-1.0	-44.75	283.03	-3.20	-47.95
CCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004993296	0	40	0.0	-43.40	317.30	-0.89	-44.29
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004993297	0	38	0.0	-65.53	301.89	-0.16	-65.69
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004993298	0	42	0.0	-62.03	323.80	0.59	-61.44
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004993299	0	34	0.0	-50.56	300.81	-1.74	-52.30
CCN(C)S(=O)(=O)[N-]C(=O)C(N)CCC(F)(F)F	REAL250004993299	1	33	-1.0	-43.19	299.68	-2.04	-45.23
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC(CN)=N1	REAL250004993300	0	33	-1.0	-52.84	303.24	-3.30	-56.14
CCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004993300	1	34	0.0	-78.70	305.46	-2.92	-81.62
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004993301	0	36	0.0	-61.29	296.26	-0.43	-61.72
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004993302	0	39	0.0	-56.57	315.12	-0.02	-56.59
CCN(C)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004993303	0	41	0.0	-43.63	309.99	0.94	-42.69
CCN(C)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004993304	0	39	0.0	-44.95	312.23	0.77	-44.18
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004993305	0	36	0.0	-44.60	285.20	-3.46	-48.06
CCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004993306	0	41	0.0	-67.50	316.73	-0.12	-67.62
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004993307	0	39	0.0	-46.18	310.43	-0.19	-46.37
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004993307	1	38	-1.0	-49.25	307.30	-0.79	-50.04
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004993308	0	36	0.0	-43.80	287.89	-0.33	-44.13
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2N1	REAL250004993309	0	38	-1.0	-48.53	320.90	1.08	-47.45
CCN(C)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004993310	0	34	0.0	-74.20	287.64	-4.09	-78.29
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993311	0	34	-1.0	-45.52	303.37	-1.90	-47.42
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004993312	0	31	-1.0	-56.89	279.96	-0.66	-57.55
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004993313	0	39	0.0	-69.64	314.20	0.18	-69.46
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004993314	0	42	0.0	-58.82	320.62	0.83	-57.99
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004993315	0	34	0.0	-63.36	308.58	-2.78	-66.14
CCN(C)S(=O)(=O)[N-]C(=O)CC1=CSC(CN)=N1	REAL250004993315	1	33	-1.0	-51.49	305.13	-3.19	-54.68
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004993316	0	30	-1.0	-48.62	285.31	-3.90	-52.52
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004993316	1	31	0.0	-77.20	288.77	-3.49	-80.69
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004993317	0	35	0.0	-68.69	301.55	-2.54	-71.23
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004993317	1	34	-1.0	-47.73	298.09	-2.95	-50.68
CCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004993318	0	44	0.0	-53.13	340.43	1.02	-52.11
CCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004993319	0	43	0.0	-51.30	328.54	-0.05	-51.35
CCOCC(N)C(=O)[N-]S(=O)(=O)N(C)CC	REAL250004993320	0	34	-1.0	-45.24	294.36	-3.93	-49.17
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004993321	0	34	-1.0	-53.75	298.71	-2.75	-56.50
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CNC=N1	REAL250004993321	1	35	0.0	-42.79	301.84	-2.43	-45.22
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CN=CN1	REAL250004993321	1	35	0.0	-42.76	299.95	-2.45	-45.21
CCN(C)S(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004993322	0	42	0.0	-70.32	339.91	0.30	-70.02
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004993323	0	42	0.0	-72.55	328.57	0.83	-71.72
CCN(C)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004993324	0	38	0.0	-54.94	300.18	-0.52	-55.46
CCN(C)S(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004993325	0	42	0.0	-72.41	336.05	1.22	-71.19
CCN(C)S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004993326	0	34	0.0	-67.13	282.76	-2.23	-69.36
CCN(C)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004993327	0	34	0.0	-85.23	301.11	-2.50	-87.73
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004993328	0	37	0.0	-42.50	311.84	-1.57	-44.07
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H](N)C1=CC=CN=C1	REAL250004993328	1	36	-1.0	-48.50	311.12	-1.92	-50.42
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004993329	0	36	0.0	-57.22	292.11	-1.56	-58.78
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004993330	0	36	0.0	-67.29	291.49	-0.51	-67.80
CCN(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004993331	0	36	0.0	-68.15	297.60	-3.48	-71.63
CCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004993332	0	39	0.0	-59.60	310.36	-2.88	-62.48
CCN(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004993333	0	39	0.0	-60.67	306.53	-0.65	-61.32
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004993334	0	36	0.0	-68.98	290.29	-0.21	-69.19
CCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004993335	0	39	0.0	-56.23	307.30	0.04	-56.19
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004993336	0	36	0.0	-68.55	298.51	-1.02	-69.57
CCN(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004993337	0	44	0.0	-63.35	328.90	0.63	-62.72
CCN(C)S(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004993338	0	39	0.0	-91.94	320.06	0.49	-91.45
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004993339	0	37	0.0	-49.35	293.48	-2.34	-51.69
CCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004993340	0	38	-1.0	-47.22	321.09	1.32	-45.90
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004993341	0	39	0.0	-63.26	311.33	-0.77	-64.03
CCN(C)S(=O)(=O)[N-]C(=O)C1CNCC(C)(C)O1	REAL250004993341	1	38	-1.0	-51.05	308.36	-2.10	-53.15
CCN(C)S(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004993342	0	38	0.0	-52.08	308.31	-0.33	-52.41
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004993343	0	32	-1.0	-52.68	284.65	-2.80	-55.48
CCN(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004993343	1	33	0.0	-69.54	288.12	-1.29	-70.83
CCN(C)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004993344	0	39	0.0	-67.29	313.52	-0.60	-67.89
CCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004993345	0	38	0.0	-53.95	301.48	-0.56	-54.51
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004993346	0	39	0.0	-58.39	312.76	-0.86	-59.25
CCN(C)S(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004993346	1	38	-1.0	-50.07	310.04	-2.08	-52.15
CCN(C)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004993347	0	38	0.0	-65.50	306.19	-1.35	-66.85
CCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004993348	0	36	0.0	-52.64	291.41	-0.58	-53.22
CCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004993349	0	39	0.0	-70.05	300.98	0.20	-69.85
CCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004993350	0	36	0.0	-55.41	296.11	-0.49	-55.90
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004993351	0	38	0.0	-53.18	312.14	-0.44	-53.62
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CNCC2	REAL250004993351	1	37	-1.0	-48.13	309.15	-1.80	-49.93
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004993352	0	41	0.0	-58.84	322.63	0.04	-58.80
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004993353	0	35	0.0	-74.73	293.01	-1.70	-76.43
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004993354	0	35	0.0	-69.10	295.89	-1.69	-70.79
CCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004993355	0	40	0.0	-57.66	320.61	-0.30	-57.96
CCN(C)S(=O)(=O)[N-]C(=O)C1CNC2(CCC2)CO1	REAL250004993355	1	39	-1.0	-50.05	317.89	-1.50	-51.55
CCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004993356	0	35	0.0	-38.20	299.07	-0.47	-38.67
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004993357	0	38	0.0	-39.44	313.30	-2.75	-42.19
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC2(CN1)OCCO2	REAL250004993357	1	37	-1.0	-52.67	311.17	-4.02	-56.69
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004993358	0	39	0.0	-51.81	306.12	-0.80	-52.61
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H]1C1=CC=CC=C1	REAL250004993359	0	38	-1.0	-48.02	321.51	0.26	-47.76
CCN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H]1C1=CC=CC=C1	REAL250004993359	1	39	0.0	-53.86	324.01	0.58	-53.28
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004993360	0	39	0.0	-46.46	310.21	-2.49	-48.95
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004993360	1	38	-1.0	-49.71	305.44	-3.09	-52.80
CCN(C)S(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004993361	0	43	0.0	-80.50	338.32	-3.08	-83.58
CCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(F)(F)C1	REAL250004993362	0	32	0.0	-56.66	276.87	-2.22	-58.88
CCN(C)S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004993362	1	31	-1.0	-41.46	277.49	-2.42	-43.88
CCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004993363	0	35	-1.0	-46.18	290.09	-3.35	-49.53
CCN(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004993364	0	40	0.0	-77.39	323.40	-2.60	-79.99
CCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004993365	0	36	0.0	-41.21	287.92	-0.41	-41.62
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004993366	0	39	0.0	-43.11	317.40	-1.70	-44.81
CCN(C)S(=O)(=O)[N-]C(=O)C1CC(OC)CCN1	REAL250004993366	1	38	-1.0	-44.50	307.21	-3.15	-47.65
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)N(C)CC)C1	REAL250004993367	0	39	0.0	-41.54	321.27	-1.57	-43.11
CCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004993368	0	39	0.0	-48.85	307.83	-0.07	-48.92
CCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004993368	1	38	-1.0	-45.00	311.45	-0.58	-45.58
CCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004993369	0	35	0.0	-80.49	306.73	-2.71	-83.20
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993370	0	38	-1.0	-46.51	307.75	-3.29	-49.80
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993370	1	39	0.0	-44.24	310.85	-2.98	-47.22
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993371	0	38	-1.0	-43.38	309.77	-3.26	-46.64
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993371	1	39	0.0	-45.91	309.89	-2.72	-48.63
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993372	0	39	0.0	-42.15	311.29	-2.59	-44.74
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993373	0	37	0.0	-40.56	296.82	-2.01	-42.57
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993374	0	39	0.0	-42.17	311.29	-2.59	-44.76
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993375	0	40	0.0	-38.08	313.22	-1.21	-39.29
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)[C@H]2C[C@H]21	REAL250004993376	0	38	0.0	-71.63	307.56	-2.55	-74.18
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCC1	REAL250004993377	0	40	0.0	-48.01	310.20	-1.40	-49.41
O=C([N-]S(=O)(=O)N1CCOCC1)C12CCC1CC[NH2+]2	REAL250004993378	0	38	0.0	-47.50	301.21	-1.76	-49.26
CN1C=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C(N)=N1	REAL250004993379	0	33	-1.0	-50.32	288.74	-3.24	-53.56
O=C([N-]S(=O)(=O)N1CCOCC1)C12CC(C1)C[NH2+]2	REAL250004993380	0	35	0.0	-48.19	286.97	-2.56	-50.75
O=C([N-]S(=O)(=O)N1CCOCC1)C12CCC(C[NH2+]1)C2	REAL250004993381	0	38	0.0	-46.46	301.84	-1.94	-48.40
C=CCCC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993382	0	36	-1.0	-43.06	305.38	-3.21	-46.27
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993382	1	37	0.0	-45.70	306.51	-2.91	-48.61
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993383	0	42	0.0	-42.29	332.79	-1.81	-44.10
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993384	0	42	0.0	-42.30	332.78	-1.81	-44.11
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993385	0	40	0.0	-59.01	319.61	-1.24	-60.25
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993386	0	37	0.0	-52.91	296.32	-2.31	-55.22
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CCC[NH2+]CC1	REAL250004993387	0	38	0.0	-71.90	301.51	-1.40	-73.30
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993388	0	36	0.0	-67.34	289.36	-3.58	-70.92
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993389	0	42	0.0	-49.41	318.88	-2.83	-52.24
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993390	0	40	0.0	-58.30	312.33	-2.06	-60.36
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004993391	0	34	0.0	-48.65	283.83	-3.74	-52.39
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993392	0	36	0.0	-42.74	284.96	-3.57	-46.31
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993393	0	35	0.0	-78.19	291.48	-3.21	-81.40
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993394	0	37	0.0	-45.44	298.60	-2.71	-48.15
CC(C)C(C(=O)[N-]S(=O)(=O)N1CCOCC1)C(C)[NH3+]	REAL250004993395	0	42	0.0	-41.93	316.66	-1.69	-43.62
N#CCCCC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993396	0	36	-1.0	-45.03	313.41	-3.27	-48.30
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993396	1	37	0.0	-51.57	314.55	-2.96	-54.53
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993397	0	40	0.0	-67.48	311.89	-2.56	-70.04
CCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC[NH2+]1	REAL250004993398	0	40	0.0	-47.26	311.46	-1.15	-48.41
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993399	0	37	0.0	-59.79	302.00	-2.00	-61.79
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=CO1	REAL250004993400	0	34	0.0	-76.07	296.44	-3.85	-79.92
NCC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=CO1	REAL250004993400	1	33	-1.0	-50.81	292.97	-4.26	-55.07
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993401	0	33	-1.0	-45.81	283.60	-3.75	-49.56
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993402	0	37	0.0	-68.71	301.47	-4.10	-72.81
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004993403	0	37	0.0	-56.17	301.31	-2.93	-59.10
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)N3CCOCC3)(C1)C2	REAL250004993404	0	38	0.0	-81.65	312.61	-2.48	-84.13
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993405	0	40	0.0	-56.50	313.14	-1.55	-58.05
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993406	0	37	0.0	-70.11	300.68	-3.09	-73.20
O=C([N-]S(=O)(=O)N1CCOCC1)C(F)C1CC[NH2+]C1	REAL250004993407	0	37	0.0	-52.86	300.98	-2.26	-55.12
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993408	0	38	0.0	-54.01	309.34	-4.79	-58.80
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993409	0	39	-1.0	-44.61	325.65	-4.54	-49.15
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993410	0	37	0.0	-39.70	292.33	-2.99	-42.69
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993411	0	40	0.0	-67.35	315.88	-2.57	-69.92
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993412	0	40	0.0	-46.74	304.99	-2.51	-49.25
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993413	0	40	0.0	-57.37	309.35	-2.76	-60.13
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993414	0	40	0.0	-67.85	316.74	-2.46	-70.31
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)CC[NH2+]1	REAL250004993415	0	40	0.0	-62.61	316.26	-1.51	-64.12
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993416	0	34	0.0	-56.84	280.58	-3.58	-60.42
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993417	0	38	0.0	-61.96	302.39	-3.49	-65.45
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004993418	0	35	0.0	-43.27	285.82	-2.07	-45.34
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993419	0	35	0.0	-46.44	283.50	-3.77	-50.21
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993420	0	33	-1.0	-42.18	300.53	-3.45	-45.63
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993421	0	40	0.0	-52.86	329.29	-0.74	-53.60
NCC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)N=CO1	REAL250004993422	0	32	-1.0	-52.97	283.57	-7.76	-60.73
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)N=CO1	REAL250004993422	1	33	0.0	-56.20	287.04	-7.38	-63.58
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1(F)F	REAL250004993423	0	34	0.0	-58.61	292.03	-3.46	-62.07
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004993424	0	35	0.0	-43.30	281.38	-2.25	-45.55
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993425	0	40	0.0	-53.79	316.99	-1.63	-55.42
O=C([N-]S(=O)(=O)N1CCOCC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004993426	0	38	0.0	-70.85	303.56	-1.42	-72.27
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004993427	0	38	0.0	-58.96	295.64	-2.12	-61.08
O=C([N-]S(=O)(=O)N1CCOCC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004993428	0	38	0.0	-46.77	302.16	-1.44	-48.21
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCC[NH2+]1	REAL250004993429	0	34	0.0	-41.45	276.34	-2.81	-44.26
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC[NH2+]CC1	REAL250004993430	0	37	0.0	-64.96	295.28	-2.21	-67.17
NC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004993431	0	33	-1.0	-51.82	287.47	-2.09	-53.91
NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=C1	REAL250004993432	0	33	-1.0	-52.47	287.35	-2.08	-54.55
[NH3+]CCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993433	0	33	0.0	-65.32	275.68	-4.23	-69.55
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=C1	REAL250004993434	0	37	0.0	-85.15	313.20	-1.92	-87.07
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCC[NH2+]C1	REAL250004993435	0	37	0.0	-60.26	295.13	-2.24	-62.50
CC(C)C(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993436	0	35	-1.0	-42.99	287.18	-3.61	-46.60
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993436	1	36	0.0	-44.67	288.31	-3.30	-47.97
CC(C)CC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993437	0	38	-1.0	-43.37	309.77	-3.27	-46.64
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993437	1	39	0.0	-44.24	310.85	-2.98	-47.22
[NH3+]CCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993438	0	36	0.0	-70.29	297.18	-3.44	-73.73
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993439	0	33	-1.0	-46.27	286.85	-8.44	-54.71
CC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993440	0	32	-1.0	-46.25	269.11	-4.56	-50.81
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993440	1	33	0.0	-44.45	272.20	-4.23	-48.68
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993441	0	33	-1.0	-47.99	282.15	-1.76	-49.75
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993442	0	42	0.0	-44.04	323.75	-1.17	-45.21
N[C@H](C(=O)[N-]S(=O)(=O)N1CCOCC1)C1=CC=CC=C1	REAL250004993443	0	36	-1.0	-45.73	307.08	-2.33	-48.06
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993444	0	42	0.0	-74.10	340.18	-1.88	-75.98
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993445	0	38	-1.0	-43.50	301.72	-3.11	-46.61
NC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCC1	REAL250004993446	0	36	-1.0	-45.49	292.18	-3.36	-48.85
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCC1	REAL250004993446	1	37	0.0	-51.31	296.08	-3.16	-54.47
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004993447	0	37	0.0	-75.63	313.20	-1.93	-77.56
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993448	0	39	0.0	-71.97	318.68	-2.66	-74.63
CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=C1N	REAL250004993449	0	36	-1.0	-52.26	305.23	-1.32	-53.58
CC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=CC=C1N	REAL250004993450	0	36	-1.0	-53.40	305.13	-1.31	-54.71
NC1=CC=C(CC(=O)[N-]S(=O)(=O)N2CCOCC2)C=C1	REAL250004993451	0	36	-1.0	-48.29	309.85	-1.50	-49.79
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004993452	0	36	-1.0	-48.35	309.86	-1.52	-49.87
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993453	0	40	0.0	-62.81	312.94	-1.48	-64.29
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993454	0	33	0.0	-55.02	275.93	-3.14	-58.16
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004993455	0	35	0.0	-41.83	285.76	-2.15	-43.98
CC(N)(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004993456	0	36	-1.0	-45.01	295.87	-2.97	-47.98
CC([NH3+])(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004993456	1	37	0.0	-47.88	298.18	-2.68	-50.56
CC([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993457	0	33	0.0	-42.90	271.34	-4.16	-47.06
CCCC(C)(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993458	0	38	-1.0	-47.51	306.52	-3.28	-50.79
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993458	1	39	0.0	-47.47	308.87	-2.91	-50.38
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC[NH2+]C1	REAL250004993459	0	34	0.0	-54.33	276.42	-3.01	-57.34
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993460	0	34	0.0	-64.97	291.60	-7.16	-72.13
NCC(=O)NCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993460	1	33	-1.0	-43.94	288.30	-7.57	-51.51
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993461	0	39	0.0	-62.37	308.68	-4.34	-66.71
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993462	0	37	0.0	-41.56	307.73	-1.28	-42.84
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004993463	0	40	0.0	-59.38	309.34	-2.73	-62.11
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993464	0	37	0.0	-51.67	307.60	-1.57	-53.24
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993465	0	36	-1.0	-43.76	307.65	-1.08	-44.84
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993466	0	36	0.0	-39.64	293.22	-2.33	-41.97
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993467	0	39	0.0	-51.74	314.78	-1.77	-53.51
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993468	0	34	0.0	-39.50	286.04	-2.12	-41.62
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1CCCC[NH2+]1	REAL250004993469	0	37	0.0	-40.47	295.71	-2.07	-42.54
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993470	0	36	-1.0	-47.20	313.85	-3.33	-50.53
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993471	0	33	0.0	-41.80	271.24	-3.21	-45.01
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993472	0	35	-1.0	-46.26	285.22	-3.63	-49.89
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993472	1	36	0.0	-45.10	287.41	-3.63	-48.73
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1CCC[NH2+]1	REAL250004993473	0	34	0.0	-41.48	276.35	-2.81	-44.29
N[C@@H](C(=O)[N-]S(=O)(=O)N1CCOCC1)C1=CC=CC=C1	REAL250004993474	0	36	-1.0	-47.98	307.10	-2.32	-50.30
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1CCCC[NH2+]1	REAL250004993475	0	37	0.0	-40.09	295.07	-2.04	-42.13
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993476	0	36	-1.0	-47.22	313.85	-3.33	-50.55
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993477	0	35	-1.0	-42.99	287.18	-3.60	-46.59
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993477	1	36	0.0	-45.15	287.00	-3.63	-48.78
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993478	0	38	-1.0	-46.38	303.22	-2.99	-49.37
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993478	1	39	0.0	-44.90	306.32	-2.66	-47.56
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004993479	0	35	0.0	-69.34	288.93	-2.18	-71.52
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993480	0	37	0.0	-40.11	296.57	-1.97	-42.08
O=C([N-]S(=O)(=O)N1CCOCC1)C1C[NH2+]CCO1	REAL250004993481	0	35	0.0	-63.04	287.34	-3.41	-66.45
O=C([N-]S(=O)(=O)N1CCOCC1)C1CNCCO1	REAL250004993481	1	34	-1.0	-48.88	284.15	-4.77	-53.65
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993482	0	33	0.0	-41.58	276.05	-2.84	-44.42
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993483	0	34	0.0	-64.98	279.85	-3.79	-68.77
CCCC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993484	0	35	-1.0	-46.41	290.61	-3.81	-50.22
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993484	1	36	0.0	-44.92	293.70	-3.48	-48.40
O=C([N-]S(=O)(=O)N1CCOCC1)C1CSCN1	REAL250004993485	0	31	-1.0	-42.96	273.73	-4.41	-47.37
O=C([N-]S(=O)(=O)N1CCOCC1)C1CSC[NH2+]1	REAL250004993485	1	32	0.0	-39.84	278.36	-2.96	-42.80
COCCC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993486	0	36	-1.0	-44.11	304.74	-5.49	-49.60
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993487	0	33	0.0	-41.83	271.26	-3.19	-45.02
CCCCC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993488	0	38	-1.0	-46.23	312.11	-3.02	-49.25
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993488	1	39	0.0	-44.89	315.20	-2.69	-47.58
NC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1=CC=CC=C1	REAL250004993489	0	36	-1.0	-45.70	307.08	-2.32	-48.02
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993490	0	40	0.0	-49.96	312.87	-1.51	-51.47
CC(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993491	0	33	0.0	-60.85	271.58	-4.34	-65.19
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC[NH2+]CC1	REAL250004993492	0	40	0.0	-54.05	309.00	-1.82	-55.87
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC[NH2+]C1	REAL250004993493	0	40	0.0	-44.17	308.97	-1.60	-45.77
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC[NH2+]C1	REAL250004993494	0	37	0.0	-53.35	295.44	-2.49	-55.84
CCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC[NH2+]C1	REAL250004993495	0	40	0.0	-54.54	309.33	-1.16	-55.70
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993496	0	33	0.0	-42.88	271.34	-4.15	-47.03
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993497	0	33	0.0	-42.87	271.34	-4.15	-47.02
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004993498	0	40	0.0	-75.97	315.88	-2.56	-78.53
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004993499	0	40	0.0	-59.45	309.35	-2.73	-62.18
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993500	0	39	0.0	-40.57	303.94	-2.76	-43.33
NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=N1	REAL250004993501	0	32	-1.0	-49.37	282.34	-3.02	-52.39
NC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004993502	0	33	-1.0	-47.40	274.54	-3.94	-51.34
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004993502	1	34	0.0	-51.21	277.53	-3.73	-54.94
O=C([N-]S(=O)(=O)N1CCOCC1)C1COCCN1	REAL250004993503	0	34	-1.0	-45.07	284.14	-5.70	-50.77
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC[NH2+]1	REAL250004993504	0	37	0.0	-45.23	295.24	-2.22	-47.45
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993505	0	38	0.0	-40.33	304.30	-3.61	-43.94
O=C(CC1COCCN1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993505	1	37	-1.0	-44.97	301.28	-4.90	-49.87
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1COCCN1	REAL250004993506	0	34	-1.0	-44.61	283.44	-5.74	-50.35
NC1=NC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)S1	REAL250004993507	0	29	-1.0	-49.50	273.75	-3.96	-53.46
[NH3+]CCOCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993508	0	34	0.0	-61.31	287.99	-4.55	-65.86
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993509	0	39	0.0	-62.24	310.05	-3.06	-65.30
CC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993510	0	36	0.0	-64.05	293.66	-3.50	-67.55
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCCCC[NH2+]1	REAL250004993511	0	40	0.0	-38.78	307.18	-1.56	-40.34
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993512	0	36	0.0	-40.56	286.61	-3.53	-44.09
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)O1	REAL250004993513	0	34	0.0	-78.59	296.13	-3.85	-82.44
NCC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)O1	REAL250004993513	1	33	-1.0	-51.42	292.67	-4.25	-55.67
O=C([N-]S(=O)(=O)N1CCOCC1)C12CCC(CC1)[NH2+]2	REAL250004993514	0	38	0.0	-45.38	301.79	-2.05	-47.43
O=C([N-]S(=O)(=O)N1CCOCC1)C1(F)CC[NH2+]C1	REAL250004993515	0	34	0.0	-56.70	283.69	-2.94	-59.64
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993516	0	39	0.0	-60.47	308.25	-4.64	-65.11
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993517	0	32	-1.0	-46.20	269.11	-4.56	-50.76
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993517	1	33	0.0	-44.43	272.18	-4.25	-48.68
[NH3+]C(CC(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004993518	0	37	0.0	-41.19	301.27	-2.61	-43.80
COCC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993519	0	33	-1.0	-42.39	284.04	-6.32	-48.71
O=C([N-]S(=O)(=O)N1CCOCC1)C1C[NH2+]CC12CC2	REAL250004993520	0	38	0.0	-59.10	307.22	-1.86	-60.96
NC(CC(F)F)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993521	0	32	-1.0	-41.32	283.41	-4.29	-45.61
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993522	0	39	0.0	-68.18	300.63	-3.00	-71.18
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC12CC[NH2+]C2	REAL250004993523	0	38	0.0	-55.70	307.32	-1.66	-57.36
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)C[NH2+]C1	REAL250004993524	0	34	0.0	-54.32	278.82	-3.28	-57.60
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993525	0	34	0.0	-64.51	282.72	-4.74	-69.25
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993526	0	32	0.0	-43.57	281.80	-2.35	-45.92
C#CCNCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993526	1	31	-1.0	-46.48	278.82	-3.73	-50.21
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993527	0	33	-1.0	-45.43	287.63	-3.17	-48.60
CN1N=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=C1N	REAL250004993528	0	33	-1.0	-55.95	290.84	-3.68	-59.63
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993529	0	36	-1.0	-50.83	303.46	-1.43	-52.26
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993530	0	41	0.0	-60.29	327.06	-3.28	-63.57
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993531	0	41	-1.0	-46.48	325.98	-2.64	-49.12
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993531	1	42	0.0	-44.21	329.08	-2.32	-46.53
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993532	0	39	0.0	-40.91	315.34	-1.41	-42.32
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004993533	0	37	0.0	-46.61	293.15	-1.96	-48.57
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993534	0	36	0.0	-40.18	292.94	-2.35	-42.53
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993535	0	39	0.0	-39.86	314.43	-1.59	-41.45
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993536	0	37	0.0	-38.11	302.93	-1.61	-39.72
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993537	0	38	0.0	-68.39	307.22	-2.88	-71.27
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993538	0	40	0.0	-43.06	305.43	-1.41	-44.47
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993539	0	37	0.0	-63.35	296.03	-2.18	-65.53
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1C[NH2+]CCO1	REAL250004993540	0	35	0.0	-63.11	287.31	-3.43	-66.54
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1CNCCO1	REAL250004993540	1	34	-1.0	-48.89	284.15	-4.77	-53.66
NC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=N1	REAL250004993541	0	32	-1.0	-54.06	282.72	-3.11	-57.17
[NH3+]C1(CC(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004993542	0	37	0.0	-44.59	296.15	-3.04	-47.63
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)C[NH2+]CCO1	REAL250004993543	0	38	0.0	-45.58	301.34	-3.76	-49.34
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CNCCO1	REAL250004993543	1	37	-1.0	-48.56	300.25	-5.06	-53.62
NC(CC1CC1)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993544	0	36	-1.0	-46.31	300.50	-3.01	-49.32
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993544	1	37	0.0	-44.66	303.64	-2.68	-47.34
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993545	0	40	0.0	-64.64	319.13	-1.45	-66.09
NC1=CN=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=N1	REAL250004993546	0	31	-1.0	-52.15	278.09	-4.98	-57.13
C=CCCCC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993547	0	39	-1.0	-42.95	326.87	-2.43	-45.38
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993547	1	40	0.0	-44.73	328.01	-2.13	-46.86
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1C[NH2+]CCO1	REAL250004993548	0	35	0.0	-63.08	287.33	-3.42	-66.50
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1CNCCO1	REAL250004993548	1	34	-1.0	-48.79	284.16	-4.78	-53.57
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993549	0	42	0.0	-40.51	319.84	-2.35	-42.86
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCC1	REAL250004993550	0	40	0.0	-53.54	308.94	-1.74	-55.28
NC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CCC1	REAL250004993551	0	36	-1.0	-47.10	297.58	-3.32	-50.42
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CCC1	REAL250004993551	1	37	0.0	-45.52	299.90	-2.87	-48.39
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993552	0	36	0.0	-55.83	293.32	-2.46	-58.29
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993553	0	36	-1.0	-46.85	306.45	-1.40	-48.25
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993554	0	36	0.0	-42.96	287.51	-2.48	-45.44
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993555	0	34	0.0	-65.37	280.50	-3.80	-69.17
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCC[NH2+]1	REAL250004993556	0	40	0.0	-48.12	308.03	-1.43	-49.55
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993557	0	36	0.0	-61.84	287.87	-3.71	-65.55
NC1=CC=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)N=C1	REAL250004993558	0	32	-1.0	-55.33	283.22	-3.99	-59.32
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993559	0	37	0.0	-43.64	304.63	-1.84	-45.48
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCC[NH2+]CC1	REAL250004993560	0	40	0.0	-67.58	306.08	-1.48	-69.06
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993561	0	40	0.0	-40.83	316.58	-1.43	-42.26
O=C([N-]S(=O)(=O)N1CCOCC1)C1CCCC[NH2+]C1	REAL250004993562	0	40	0.0	-54.58	306.30	-1.69	-56.27
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993563	0	39	0.0	-65.15	318.92	-1.56	-66.71
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004993564	0	36	-1.0	-51.89	307.38	-1.17	-53.06
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993565	0	41	-1.0	-43.30	331.63	-2.49	-45.79
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993565	1	42	0.0	-45.12	332.77	-2.18	-47.30
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993566	0	40	0.0	-55.71	311.92	-2.70	-58.41
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993567	0	42	0.0	-40.51	319.84	-2.36	-42.87
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1CSCN1	REAL250004993568	0	31	-1.0	-40.64	273.66	-4.34	-44.98
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1CSC[NH2+]1	REAL250004993568	1	32	0.0	-42.55	276.89	-2.99	-45.54
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993569	0	37	0.0	-41.98	297.27	-2.26	-44.24
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993570	0	33	-1.0	-47.75	284.37	-8.41	-56.16
CC1CCC(N)(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993571	0	39	-1.0	-45.05	311.08	-2.80	-47.85
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993571	1	40	0.0	-51.39	315.87	-2.47	-53.86
NC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CCOC1	REAL250004993572	0	37	-1.0	-45.40	301.29	-5.02	-50.42
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CCOC1	REAL250004993572	1	38	0.0	-46.86	306.56	-4.80	-51.66
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993573	0	42	0.0	-41.85	324.45	-2.21	-44.06
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993574	0	35	-1.0	-43.34	304.63	-4.49	-47.83
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993575	0	35	0.0	-40.19	283.36	-5.58	-45.77
O=C([N-]S(=O)(=O)N1CCOCC1)C1C2NCCOC21	REAL250004993576	0	35	-1.0	-47.11	283.29	-5.04	-52.15
O=C([N-]S(=O)(=O)N1CCOCC1)C1C2[NH2+]CCOC21	REAL250004993576	1	36	0.0	-49.31	284.80	-3.36	-52.67
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993577	0	37	0.0	-40.93	304.24	-5.03	-45.96
O=C([N-]S(=O)(=O)N1CCOCC1)C1C2CCC[NH2+]C21	REAL250004993578	0	38	0.0	-56.46	302.86	-1.51	-57.97
NC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004993579	0	33	-1.0	-46.88	276.57	-3.63	-50.51
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004993579	1	34	0.0	-44.80	282.87	-3.36	-48.16
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993580	0	39	-1.0	-48.62	308.14	-2.85	-51.47
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993580	1	40	0.0	-49.96	309.73	-2.29	-52.25
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993581	0	40	0.0	-58.14	310.99	-2.03	-60.17
COC1CC(N)(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993582	0	37	-1.0	-42.89	307.94	-5.00	-47.89
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993583	0	38	0.0	-74.13	307.97	-3.74	-77.87
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993584	0	36	0.0	-66.96	292.86	-3.72	-70.68
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993585	0	40	0.0	-59.04	319.61	-1.23	-60.27
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993586	0	33	0.0	-41.82	271.26	-3.18	-45.00
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004993587	0	34	0.0	-48.77	282.11	-2.32	-51.09
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993588	0	38	-1.0	-46.27	312.11	-3.01	-49.28
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993588	1	39	0.0	-44.85	315.19	-2.69	-47.54
NC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=CC=N1	REAL250004993589	0	32	-1.0	-47.75	282.71	-3.00	-50.75
N[C@]1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC[C@H](O)C1	REAL250004993590	0	37	-1.0	-47.65	301.98	-6.77	-54.42
CC1(C(N)C(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004993591	0	36	-1.0	-43.28	293.95	-2.89	-46.17
O=C([N-]S(=O)(=O)N1CCOCC1)C12COC(C[NH2+]1)C2	REAL250004993592	0	36	0.0	-45.45	293.60	-4.36	-49.81
O=C([N-]S(=O)(=O)N1CCOCC1)C12COC(CN1)C2	REAL250004993592	1	35	-1.0	-44.99	290.72	-5.59	-50.58
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993593	0	37	0.0	-68.08	297.58	-3.24	-71.32
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CC[NH2+]C1	REAL250004993594	0	32	0.0	-64.98	271.39	-3.09	-68.07
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CCC[NH2+]C1	REAL250004993595	0	35	0.0	-64.44	286.60	-2.17	-66.61
C=CCC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993596	0	33	-1.0	-42.79	284.34	-4.03	-46.82
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993597	0	33	-1.0	-45.24	278.31	-7.49	-52.73
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993598	0	33	-1.0	-45.24	278.31	-7.49	-52.73
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1CCC[NH2+]C1	REAL250004993599	0	37	0.0	-60.24	295.12	-2.26	-62.50
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993600	0	38	0.0	-67.54	312.08	-2.46	-70.00
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=CO1	REAL250004993601	0	34	0.0	-52.07	292.54	-3.90	-55.97
NCC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C=CO1	REAL250004993601	1	33	-1.0	-51.18	289.07	-4.31	-55.49
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993602	0	40	0.0	-48.03	309.81	-1.68	-49.71
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993603	0	37	-1.0	-46.49	305.62	-4.61	-51.10
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993604	0	40	0.0	-43.11	305.41	-1.41	-44.52
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993605	0	40	0.0	-60.51	315.99	-1.65	-62.16
[NH3+]CCSCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993606	0	34	0.0	-73.17	298.71	-3.65	-76.82
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004993607	0	37	0.0	-41.03	297.09	-2.40	-43.43
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC1	REAL250004993608	0	37	0.0	-41.18	301.27	-2.61	-43.79
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993609	0	37	0.0	-40.93	303.31	-1.83	-42.76
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C[NH2+]1	REAL250004993610	0	40	0.0	-42.72	310.05	-1.39	-44.11
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)N2CCOCC2)OC=C1	REAL250004993611	0	34	0.0	-49.55	290.90	-3.98	-53.53
CC1CCC(C(=O)[N-]S(=O)(=O)N2CCOCC2)[NH2+]C1	REAL250004993612	0	40	0.0	-45.13	309.06	-1.63	-46.76
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993613	0	38	-1.0	-44.86	300.97	-3.30	-48.16
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993613	1	39	0.0	-47.67	301.59	-3.07	-50.74
O=C([N-]S(=O)(=O)N1CCOCC1)C1(CF)CC[NH2+]C1	REAL250004993614	0	37	0.0	-46.11	300.56	-2.40	-48.51
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)[NH2+]C1	REAL250004993615	0	40	0.0	-45.12	309.03	-1.65	-46.77
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993616	0	37	0.0	-66.13	308.94	-4.84	-70.97
O=C([N-]S(=O)(=O)N1CCOCC1)C1[NH2+]CCC12CC2	REAL250004993617	0	38	0.0	-43.11	305.21	-1.39	-44.50
NC1=CN(CC(=O)[N-]S(=O)(=O)N2CCOCC2)N=C1	REAL250004993618	0	33	-1.0	-51.81	290.59	-4.08	-55.89
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993619	0	38	0.0	-67.34	312.66	-2.43	-69.77
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993620	0	37	0.0	-65.96	304.62	-3.03	-68.99
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993621	0	40	0.0	-71.23	323.52	-2.25	-73.48
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993622	0	37	0.0	-72.85	301.77	-3.08	-75.93
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004993623	0	37	0.0	-52.22	295.85	-3.27	-55.49
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993624	0	35	-1.0	-41.94	302.14	-4.37	-46.31
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)[NH2+]1	REAL250004993625	0	40	0.0	-37.65	316.25	-1.26	-38.91
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993626	0	39	0.0	-63.03	312.10	-2.69	-65.72
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)N2CCOCC2)CC1	REAL250004993627	0	37	0.0	-63.13	302.59	-2.77	-65.90
CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993628	0	36	0.0	-52.72	297.61	-2.30	-55.02
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993629	0	40	0.0	-67.35	315.88	-2.57	-69.92
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993630	0	36	-1.0	-48.93	299.59	-5.39	-54.32
CC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CC[NH2+]C1	REAL250004993631	0	40	0.0	-54.43	314.75	-1.75	-56.18
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993632	0	40	0.0	-40.82	317.67	-1.71	-42.53
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993633	0	40	0.0	-41.67	317.55	-1.77	-43.44
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCCO1	REAL250004993634	0	38	0.0	-48.56	305.48	-4.47	-53.03
NC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC=CC1	REAL250004993635	0	34	-1.0	-45.10	284.46	-3.47	-48.57
[NH3+]C1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC=CC1	REAL250004993635	1	35	0.0	-49.61	288.02	-3.21	-52.82
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993636	0	33	0.0	-65.64	282.15	-4.19	-69.83
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993637	0	42	0.0	-54.92	325.25	-1.85	-56.77
NC(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CCCC1	REAL250004993638	0	39	-1.0	-47.18	310.52	-2.51	-49.69
[NH3+]C(C(=O)[N-]S(=O)(=O)N1CCOCC1)C1CCCC1	REAL250004993638	1	40	0.0	-45.49	313.33	-2.07	-47.56
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)N2CCOCC2)=N1	REAL250004993639	0	33	-1.0	-55.30	288.65	-4.24	-59.54
C[C@@]1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC[C@@H]([NH3+])C1	REAL250004993640	0	40	0.0	-63.62	315.83	-2.70	-66.32
CCOCCC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993641	0	39	-1.0	-44.12	326.59	-4.52	-48.64
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993642	0	40	0.0	-41.68	317.59	-1.78	-43.46
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)CO1	REAL250004993643	0	38	0.0	-65.64	309.46	-4.81	-70.45
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993644	0	37	0.0	-52.26	310.41	-1.74	-54.00
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993645	0	40	0.0	-65.34	312.93	-1.51	-66.85
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993646	0	41	-1.0	-47.68	319.24	-2.54	-50.22
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993646	1	42	0.0	-42.32	321.99	-2.26	-44.58
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993647	0	40	0.0	-67.31	315.88	-2.59	-69.90
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993648	0	39	-1.0	-48.31	319.52	-1.81	-50.12
C[C@H](ON)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993649	0	30	-1.0	-47.29	263.64	-3.89	-51.18
NCC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=NO1	REAL250004993650	0	32	-1.0	-50.37	287.16	-5.01	-55.38
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=NO1	REAL250004993650	1	33	0.0	-81.59	290.62	-4.61	-86.20
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993651	0	37	0.0	-59.53	297.39	-3.27	-62.80
CSC(C)C(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993652	0	36	-1.0	-42.62	307.45	-3.55	-46.17
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)N3CCOCC3)C[C@@H]12	REAL250004993653	0	35	0.0	-67.14	292.79	-3.11	-70.25
C[C@@H](ON)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993654	0	30	-1.0	-48.74	263.18	-3.90	-52.64
NOCCCC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993655	0	33	-1.0	-47.46	285.42	-4.19	-51.65
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993656	0	42	0.0	-42.24	328.44	-2.07	-44.31
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)O1	REAL250004993657	0	38	0.0	-47.94	301.61	-2.86	-50.80
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)O1	REAL250004993657	1	37	-1.0	-44.43	298.54	-4.20	-48.63
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004993658	0	34	0.0	-67.66	294.87	-5.73	-73.39
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=NN1	REAL250004993658	1	34	0.0	-83.99	294.78	-5.71	-89.70
NCC1=NNC(C(=O)[N-]S(=O)(=O)N2CCOCC2)=C1	REAL250004993658	1	33	-1.0	-44.85	291.41	-6.14	-50.99
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993659	0	40	0.0	-37.70	312.56	-1.20	-38.90
COC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993660	0	33	-1.0	-44.28	283.52	-6.24	-50.52
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993661	0	39	0.0	-41.92	306.44	-2.84	-44.76
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993662	0	39	0.0	-40.57	303.94	-2.75	-43.32
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993663	0	40	0.0	-38.15	313.22	-1.23	-39.38
CC12CC(C(=O)[N-]S(=O)(=O)N3CCOCC3)(C1)[NH2+]C2	REAL250004993664	0	38	0.0	-46.23	308.71	-2.09	-48.32
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993665	0	42	0.0	-43.53	328.32	-2.23	-45.76
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)N1CCOCC1	REAL250004993666	0	40	0.0	-65.30	312.94	-1.50	-66.80
CC(C)(ON)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993667	0	33	-1.0	-49.21	279.33	-3.18	-52.39
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)N1CCOCC1)C[NH2+]C2	REAL250004993668	0	38	0.0	-65.53	305.65	-1.70	-67.23
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993669	0	38	0.0	-44.78	296.21	-4.80	-49.58
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993670	0	36	0.0	-42.00	289.79	-3.35	-45.35
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993671	0	36	0.0	-42.04	289.79	-3.35	-45.39
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993672	0	37	0.0	-54.02	296.73	-3.25	-57.27
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)N3CCOCC3)(C1)OC2	REAL250004993673	0	36	0.0	-73.59	298.79	-5.43	-79.02
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993674	0	36	-1.0	-44.42	314.48	-3.23	-47.65
N[C@@H](CF)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993675	0	29	-1.0	-40.01	256.92	-5.23	-45.24
CCOCC(N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993676	0	36	-1.0	-44.35	305.38	-5.28	-49.63
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993677	0	35	-1.0	-46.38	290.61	-3.80	-50.18
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993677	1	36	0.0	-44.94	293.70	-3.47	-48.41
CC1(CC(=O)[N-]S(=O)(=O)N2CCOCC2)CC[NH2+]C1	REAL250004993678	0	40	0.0	-54.49	311.28	-1.85	-56.34
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993679	0	36	0.0	-68.47	298.03	-3.68	-72.15
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993680	0	37	0.0	-46.16	296.51	-2.74	-48.90
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993681	0	38	0.0	-57.40	303.20	-2.90	-60.30
O=C([N-]S(=O)(=O)N1CCOCC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004993682	0	38	0.0	-66.85	302.56	-1.88	-68.73
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)CO1	REAL250004993683	0	38	0.0	-66.12	307.79	-4.85	-70.97
O=C([N-]S(=O)(=O)N1CCOCC1)C1=CC[NH2+]CCC1	REAL250004993684	0	38	0.0	-68.30	301.42	-1.54	-69.84
CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC([NH3+])C1	REAL250004993685	0	37	0.0	-66.79	299.07	-3.30	-70.09
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993686	0	38	0.0	-68.10	309.53	-2.36	-70.46
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993687	0	40	0.0	-53.98	312.53	-1.90	-55.88
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CCC1	REAL250004993688	0	40	0.0	-64.47	320.31	-2.63	-67.10
[NH3+]CC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC=CC1	REAL250004993689	0	38	0.0	-53.42	302.53	-1.91	-55.33
O=C([N-]S(=O)(=O)N1CCOCC1)C1CC[NH2+]C12CC2	REAL250004993690	0	38	0.0	-55.22	307.11	-1.82	-57.04
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993691	0	37	0.0	-76.64	306.10	-3.06	-79.70
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)N2CCOCC2)C1	REAL250004993692	0	37	0.0	-68.34	307.32	-3.01	-71.35
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)N3CCOCC3)C[C@H]12	REAL250004993693	0	35	0.0	-75.20	291.53	-3.10	-78.30
O=C([N-]S(=O)(=O)N1CCOCC1)C1C=CC[NH2+]C1	REAL250004993694	0	35	0.0	-57.75	286.78	-2.38	-60.13
NC1(C(=O)[N-]S(=O)(=O)N2CCOCC2)CC(F)(F)C1	REAL250004993695	0	33	-1.0	-40.43	288.61	-3.74	-44.17
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993696	0	37	-1.0	-44.52	299.82	-4.70	-49.22
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)N1CCOCC1	REAL250004993696	1	38	0.0	-39.59	303.70	-3.40	-42.99
O=C([N-]S(=O)(=O)N1CCOCC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004993697	0	38	0.0	-40.62	298.25	-1.73	-42.35
CC1CC(C(=O)[N-]S(=O)(=O)N2CCOCC2)C[NH2+]1	REAL250004993698	0	37	0.0	-54.96	297.11	-2.35	-57.31
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004993699	0	38	0.0	-47.17	315.22	1.01	-46.16
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004993700	0	36	0.0	-53.74	305.28	0.46	-53.28
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993701	0	37	-1.0	-53.75	323.79	-0.20	-53.95
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993701	1	38	0.0	-51.37	324.92	0.10	-51.27
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004993702	0	38	0.0	-63.35	310.84	0.60	-62.75
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004993703	0	37	0.0	-75.53	307.78	-0.56	-76.09
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004993704	0	35	0.0	-55.45	302.22	-0.72	-56.17
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004993705	0	37	0.0	-48.13	306.16	-0.63	-48.76
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004993706	0	36	0.0	-86.69	309.91	-0.19	-86.88
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004993707	0	38	0.0	-52.05	316.86	0.30	-51.75
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC)C1	REAL250004993708	0	38	0.0	-67.01	319.97	0.98	-66.03
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004993709	0	38	0.0	-68.46	321.27	0.07	-68.39
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004993710	0	38	0.0	-78.62	320.14	-0.02	-78.64
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004993711	0	38	0.0	-44.46	310.81	0.01	-44.45
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004993712	0	35	0.0	-64.53	299.00	-0.57	-65.10
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004993713	0	36	0.0	-50.46	300.79	0.65	-49.81
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004993714	0	36	0.0	-47.25	297.64	0.75	-46.50
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004993715	0	35	0.0	-47.82	294.74	0.22	-47.60
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004993716	0	38	0.0	-72.85	313.68	0.78	-72.07
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004993717	0	34	0.0	-73.45	294.10	-1.22	-74.67
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004993718	0	38	0.0	-67.09	313.55	0.79	-66.30
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250004993719	0	30	-1.0	-56.40	268.55	-2.30	-58.70
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004993719	1	31	0.0	-52.08	272.16	-2.04	-54.12
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004993720	0	36	-1.0	-57.00	303.64	-0.62	-57.62
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004993720	1	37	0.0	-50.83	306.73	-0.30	-51.13
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004993721	0	37	0.0	-79.19	315.60	-0.42	-79.61
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993722	0	33	-1.0	-53.68	289.46	-1.52	-55.20
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993722	1	34	0.0	-50.53	290.60	-1.21	-51.74
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CON	REAL250004993723	0	28	-1.0	-58.23	261.38	-1.60	-59.83
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993724	0	31	0.0	-48.98	272.79	-0.68	-49.66
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004993725	0	37	-1.0	-56.00	310.58	-0.36	-56.36
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004993725	1	38	0.0	-55.92	314.50	-0.15	-56.07
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004993726	0	31	-1.0	-55.16	278.50	-1.43	-56.59
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993727	0	34	0.0	-62.33	294.34	-0.13	-62.46
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004993728	0	36	0.0	-45.26	304.06	0.90	-44.36
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004993729	0	37	-1.0	-55.34	314.30	0.03	-55.31
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004993729	1	38	0.0	-52.01	316.60	0.33	-51.68
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004993730	0	34	0.0	-49.31	289.75	-1.15	-50.46
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004993731	0	35	0.0	-61.60	294.79	0.03	-61.57
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004993732	0	38	0.0	-47.29	326.14	1.73	-45.56
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004993733	0	38	0.0	-58.82	326.01	1.43	-57.39
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004993734	0	37	0.0	-45.56	311.64	0.68	-44.88
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004993735	0	35	0.0	-45.51	304.44	0.90	-44.61
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004993736	0	30	-1.0	-56.54	268.54	-2.28	-58.82
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004993736	1	31	0.0	-52.05	272.15	-2.02	-54.07
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004993737	0	38	0.0	-46.28	313.69	1.03	-45.25
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993738	0	34	0.0	-48.02	289.67	-0.18	-48.20
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004993739	0	36	-1.0	-56.59	303.63	-0.62	-57.21
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004993739	1	37	0.0	-51.16	305.80	-0.60	-51.76
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004993740	0	35	0.0	-48.87	295.94	0.15	-48.72
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004993741	0	38	0.0	-46.39	313.67	1.04	-45.35
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004993742	0	30	-1.0	-53.44	268.84	-2.35	-55.79
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004993742	1	31	0.0	-51.90	271.77	-1.97	-53.87
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004993743	0	36	-1.0	-57.05	303.64	-0.60	-57.65
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004993743	1	37	0.0	-50.85	306.68	-0.27	-51.12
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004993744	0	36	0.0	-77.74	307.71	0.82	-76.92
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004993745	0	38	0.0	-46.73	314.97	1.06	-45.67
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993746	0	34	0.0	-47.48	294.47	0.17	-47.31
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004993747	0	35	0.0	-73.48	298.96	-0.78	-74.26
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993748	0	36	-1.0	-53.97	310.98	-0.76	-54.73
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993748	1	37	0.0	-51.00	312.11	-0.46	-51.46
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993749	0	34	0.0	-47.99	289.67	-0.18	-48.17
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004993750	0	34	0.0	-68.20	290.00	-1.32	-69.52
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004993751	0	38	0.0	-59.57	313.84	0.53	-59.04
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004993752	0	34	0.0	-49.27	289.74	-1.13	-50.40
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004993753	0	34	0.0	-49.31	289.75	-1.15	-50.46
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004993754	0	34	-1.0	-55.39	294.37	-0.95	-56.34
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004993754	1	35	0.0	-54.58	296.28	-0.64	-55.22
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004993755	0	38	0.0	-50.27	314.11	0.77	-49.50
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004993756	0	35	0.0	-69.32	306.40	-1.53	-70.85
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004993757	0	37	0.0	-71.62	312.07	-0.48	-72.10
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004993758	0	37	0.0	-66.34	304.66	-0.83	-67.17
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993759	0	33	-1.0	-53.69	289.48	-1.53	-55.22
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993759	1	34	0.0	-50.44	290.61	-1.23	-51.67
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004993760	0	38	0.0	-47.31	315.48	0.62	-46.69
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993761	0	34	-1.0	-52.75	302.45	-3.30	-56.05
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004993762	0	35	0.0	-61.00	297.36	-0.28	-61.28
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004993763	0	35	0.0	-68.12	305.02	-1.78	-69.90
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993764	0	33	0.0	-49.28	300.22	0.67	-48.61
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993764	1	32	-1.0	-57.16	297.24	-0.71	-57.87
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC)CCC1	REAL250004993765	0	38	0.0	-52.86	312.23	1.04	-51.82
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993766	0	37	0.0	-46.26	311.35	0.66	-45.60
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004993767	0	38	0.0	-44.22	321.34	1.39	-42.83
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004993768	0	38	0.0	-71.84	315.11	0.82	-71.02
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004993769	0	38	0.0	-51.05	314.59	-0.05	-51.10
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004993770	0	37	-1.0	-53.89	321.60	-0.03	-53.92
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004993770	1	38	0.0	-50.71	322.05	0.33	-50.38
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004993771	0	37	-1.0	-54.15	315.76	-0.24	-54.39
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004993771	1	38	0.0	-51.78	318.49	0.11	-51.67
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993772	0	37	0.0	-63.26	311.74	0.55	-62.71
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993773	0	37	0.0	-47.69	308.53	0.56	-47.13
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004993774	0	35	0.0	-71.89	298.33	-0.83	-72.72
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004993775	0	37	0.0	-69.46	306.28	-0.71	-70.17
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004993776	0	38	0.0	-49.97	310.60	0.86	-49.11
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004993777	0	34	-1.0	-58.11	299.05	-0.82	-58.93
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004993777	1	35	0.0	-50.41	301.28	-0.33	-50.74
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004993778	0	37	0.0	-75.24	311.28	-0.70	-75.94
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993779	0	34	0.0	-47.96	289.66	-0.15	-48.11
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC)CC1	REAL250004993780	0	35	0.0	-53.77	300.38	0.77	-53.00
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004993781	0	37	-1.0	-53.89	312.37	0.11	-53.78
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004993782	0	38	0.0	-76.55	316.07	-0.19	-76.74
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004993783	0	33	0.0	-72.11	289.81	-0.09	-72.20
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004993784	0	36	0.0	-71.29	304.99	0.83	-70.46
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993785	0	34	-1.0	-53.52	302.79	-1.01	-54.53
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993785	1	35	0.0	-48.22	304.93	-0.71	-48.93
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004993786	0	34	-1.0	-61.68	296.63	-4.73	-66.41
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004993787	0	34	-1.0	-61.68	296.63	-4.73	-66.41
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004993788	0	38	0.0	-66.56	313.56	0.77	-65.79
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004993789	0	38	0.0	-47.30	315.49	0.61	-46.69
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004993790	0	38	0.0	-47.59	319.67	0.41	-47.18
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004993791	0	38	0.0	-73.60	323.03	-0.02	-73.62
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004993792	0	38	0.0	-77.00	319.74	-0.09	-77.09
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004993793	0	38	0.0	-59.28	314.92	-0.27	-59.55
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004993794	0	38	0.0	-70.76	320.99	0.24	-70.52
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993795	0	37	0.0	-59.92	316.02	0.72	-59.20
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004993796	0	35	-1.0	-55.58	303.13	-0.48	-56.06
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004993796	1	36	0.0	-54.05	306.43	-0.19	-54.24
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004993797	0	34	0.0	-73.41	300.57	-1.18	-74.59
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993798	0	38	0.0	-59.44	328.82	1.27	-58.17
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004993799	0	31	-1.0	-58.01	282.29	-0.91	-58.92
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004993800	0	38	0.0	-63.34	313.79	-0.01	-63.35
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004993801	0	36	0.0	-75.38	311.22	-0.09	-75.47
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004993802	0	31	-1.0	-59.47	281.59	-0.89	-60.36
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250004993803	0	34	-1.0	-58.17	303.83	-1.18	-59.35
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993804	0	34	-1.0	-54.95	301.92	-3.22	-58.17
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004993805	0	34	-1.0	-59.82	297.75	-0.16	-59.98
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993806	0	37	0.0	-48.36	308.20	-0.35	-48.71
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993807	0	37	0.0	-48.37	308.18	-0.33	-48.70
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004993808	0	38	0.0	-57.70	315.64	-0.23	-57.93
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004993809	0	30	-1.0	-49.94	275.33	-2.21	-52.15
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993810	0	36	-1.0	-57.26	309.02	-0.79	-58.05
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1OC	REAL250004993810	1	37	0.0	-50.77	312.12	-0.46	-51.23
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004993811	0	38	0.0	-51.96	315.05	0.11	-51.85
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004993812	0	32	0.0	-70.13	282.95	-1.26	-71.39
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004993813	0	38	0.0	-73.22	318.17	-0.28	-73.50
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004993814	0	36	0.0	-83.48	309.94	-0.06	-83.54
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004993815	0	36	0.0	-65.47	305.17	0.63	-64.84
COC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004993816	0	38	0.0	-63.62	316.11	0.70	-62.92
N#CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC[NH3+])C(F)=C1	REAL250004993817	0	34	0.0	-67.07	315.33	0.66	-66.41
CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993818	0	30	-1.0	-48.79	289.79	-0.41	-49.20
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993818	1	31	0.0	-48.07	293.39	-0.16	-48.23
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993819	0	33	-1.0	-49.36	308.75	0.31	-49.05
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993819	1	34	0.0	-45.94	311.84	0.65	-45.29
N#CC1=CC=C(CS(=O)(=O)[N-]C(=O)CON)C(F)=C1	REAL250004993820	0	28	-1.0	-50.72	282.61	0.15	-50.57
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993821	0	31	0.0	-44.87	294.02	1.18	-43.69
N#CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(N)CC2)C(F)=C1	REAL250004993822	0	31	-1.0	-47.89	299.73	0.44	-47.45
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993823	0	34	0.0	-56.78	315.57	1.74	-55.04
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993824	0	34	0.0	-43.94	310.98	0.69	-43.25
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993825	0	30	-1.0	-45.65	290.08	-0.48	-46.13
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993825	1	31	0.0	-48.05	293.39	-0.16	-48.21
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993826	0	34	0.0	-43.67	310.90	1.71	-41.96
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993827	0	30	-1.0	-45.72	290.08	-0.48	-46.20
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993827	1	31	0.0	-47.54	293.39	-0.17	-47.71
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993828	0	34	0.0	-43.40	315.70	2.04	-41.36
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993829	0	34	0.0	-43.75	310.90	1.71	-42.04
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993830	0	34	0.0	-62.52	311.23	0.55	-61.97
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993831	0	34	0.0	-43.94	310.98	0.69	-43.25
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993832	0	34	0.0	-44.97	310.98	0.69	-44.28
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993833	0	33	-1.0	-46.01	310.71	0.34	-45.67
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993833	1	34	0.0	-46.53	311.84	0.64	-45.89
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C#N)C=C1F	REAL250004993834	0	34	0.0	-43.73	310.90	1.71	-42.02
N#CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(F)=C1	REAL250004993835	0	32	0.0	-64.48	304.17	0.62	-63.86
N#CC1=CC=C(F)C(CS(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004993836	0	34	0.0	-68.40	315.34	0.64	-67.76
CC(N)C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993837	0	30	-1.0	-47.54	290.10	-0.50	-48.04
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993837	1	31	0.0	-48.21	293.02	-0.10	-48.31
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993838	0	33	-1.0	-51.22	308.78	0.30	-50.92
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993838	1	34	0.0	-46.88	311.85	0.64	-46.24
N#CC1=CC=C(F)C(CS(=O)(=O)[N-]C(=O)CON)=C1	REAL250004993839	0	28	-1.0	-52.72	282.62	0.13	-52.59
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993840	0	31	0.0	-45.57	294.02	1.17	-44.40
N#CC1=CC=C(F)C(CS(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250004993841	0	31	-1.0	-49.78	299.74	0.43	-49.35
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993842	0	34	0.0	-57.81	315.58	1.73	-56.08
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993843	0	34	0.0	-45.19	310.99	0.67	-44.52
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993844	0	30	-1.0	-50.76	289.82	-0.42	-51.18
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993844	1	31	0.0	-48.55	293.42	-0.18	-48.73
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993845	0	34	0.0	-44.38	310.92	1.69	-42.69
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993846	0	30	-1.0	-47.58	290.09	-0.49	-48.07
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993846	1	31	0.0	-48.47	293.40	-0.17	-48.64
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993847	0	34	0.0	-44.12	315.70	2.02	-42.10
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993848	0	34	0.0	-44.36	310.90	1.71	-42.65
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993849	0	34	0.0	-63.37	311.24	0.54	-62.83
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993850	0	34	0.0	-45.23	311.02	0.67	-44.56
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993851	0	34	0.0	-45.32	310.99	0.67	-44.65
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993852	0	33	-1.0	-47.83	310.72	0.33	-47.50
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993852	1	34	0.0	-46.95	311.87	0.63	-46.32
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC(C#N)=CC=C1F	REAL250004993853	0	34	0.0	-44.45	310.92	1.70	-42.75
N#CC1=CC=C(F)C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004993854	0	32	0.0	-65.35	304.18	0.61	-64.74
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)CC1	REAL250004993855	0	38	0.0	-48.21	327.27	0.29	-47.92
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993856	0	38	0.0	-56.60	324.04	0.39	-56.21
O=C([N-]S(=O)(=O)CCOC1=CC=CC=C1)C1CCC[NH2+]1	REAL250004993857	0	38	0.0	-41.27	320.51	1.24	-40.03
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993858	0	37	0.0	-65.17	319.15	-0.19	-65.36
CC(N)C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993859	0	33	-1.0	-47.00	293.90	-1.33	-48.33
CC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993859	1	34	0.0	-45.55	296.82	-0.94	-46.49
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993860	0	36	-1.0	-47.23	312.58	-0.53	-47.76
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993860	1	37	0.0	-44.30	315.66	-0.20	-44.50
NOCC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993861	0	31	-1.0	-48.66	286.43	-0.70	-49.36
C[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993862	0	34	0.0	-42.82	297.83	0.34	-42.48
NC1(C(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)CC1	REAL250004993863	0	34	-1.0	-47.35	303.15	-0.41	-47.76
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993864	0	37	0.0	-54.82	319.39	0.89	-53.93
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993865	0	37	0.0	-42.69	314.80	-0.16	-42.85
O=C([N-]S(=O)(=O)CCOC1=CC=CC=C1)C1CC[NH2+]C1	REAL250004993866	0	38	0.0	-54.09	319.89	1.02	-53.07
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993867	0	38	0.0	-39.33	329.50	1.90	-37.43
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993868	0	33	-1.0	-46.85	293.61	-1.26	-48.11
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993868	1	34	0.0	-45.54	296.81	-0.94	-46.48
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993869	0	37	0.0	-41.70	314.72	0.87	-40.83
O=C([N-]S(=O)(=O)CCOC1=CC=CC=C1)[C@@H]1CCC[NH2+]1	REAL250004993870	0	38	0.0	-41.43	319.84	1.24	-40.19
C[C@H](N)C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993871	0	33	-1.0	-46.99	293.90	-1.33	-48.32
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993871	1	34	0.0	-45.80	297.21	-1.01	-46.81
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993872	0	37	0.0	-41.36	319.52	1.19	-40.17
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)C1	REAL250004993873	0	38	0.0	-65.04	324.02	0.22	-64.82
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993874	0	37	0.0	-41.66	314.72	0.86	-40.80
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993875	0	37	0.0	-60.59	315.04	-0.30	-60.89
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993876	0	37	0.0	-42.66	314.80	-0.16	-42.82
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993877	0	37	0.0	-42.66	314.80	-0.16	-42.82
NC1(C(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)CCC1	REAL250004993878	0	37	-1.0	-48.66	318.05	0.08	-48.58
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)CCC1	REAL250004993878	1	38	0.0	-50.07	321.38	0.34	-49.73
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993879	0	36	-1.0	-43.97	314.53	-0.51	-44.48
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993879	1	37	0.0	-44.31	315.66	-0.20	-44.51
CC1(C(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)C[NH2+]C1	REAL250004993880	0	38	0.0	-54.03	322.41	0.74	-53.29
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993881	0	36	0.0	-43.34	325.26	1.68	-41.66
C#CCNCC(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993881	1	35	-1.0	-47.43	322.29	0.31	-47.12
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)C1	REAL250004993882	0	38	0.0	-65.00	323.96	0.22	-64.78
NC(C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1)C1CC1	REAL250004993883	0	37	-1.0	-47.88	320.03	0.41	-47.47
[NH3+]C(C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1)C1CC1	REAL250004993883	1	38	0.0	-47.28	323.21	0.53	-46.75
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993884	0	37	0.0	-41.66	314.72	0.86	-40.80
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOC2=CC=CC=C2)CC1	REAL250004993885	0	38	0.0	-48.35	327.63	1.35	-47.00
O=C([N-]S(=O)(=O)CCOC1=CC=CC=C1)C1=CC[NH2+]C1	REAL250004993886	0	36	0.0	-64.77	314.85	0.95	-63.82
C=CCC(N)C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993887	0	37	-1.0	-43.82	327.84	0.02	-43.80
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993887	1	38	0.0	-42.05	329.97	0.32	-41.73
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993888	0	34	-1.0	-50.01	306.64	0.01	-50.00
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993889	0	34	-1.0	-48.60	307.34	0.01	-48.59
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993890	0	33	-1.0	-43.07	299.85	-1.20	-44.27
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOC1=CC=CC=C1	REAL250004993891	0	35	0.0	-62.36	308.00	-0.23	-62.59
CC(N)C(=O)[N-]S(=O)(=O)CCSC1=CC=CC=C1	REAL250004993892	0	33	-1.0	-47.53	304.23	0.32	-47.21
CC([NH3+])C(=O)[N-]S(=O)(=O)CCSC1=CC=CC=C1	REAL250004993892	1	34	0.0	-45.50	307.15	0.71	-44.79
NOCC(=O)[N-]S(=O)(=O)CCSC1=CC=CC=C1	REAL250004993893	0	31	-1.0	-49.24	296.76	0.95	-48.29
C[NH2+]CC(=O)[N-]S(=O)(=O)CCSC1=CC=CC=C1	REAL250004993894	0	34	0.0	-42.85	308.16	1.99	-40.86
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCSC1=CC=CC=C1	REAL250004993895	0	33	-1.0	-47.39	303.94	0.39	-47.00
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCSC1=CC=CC=C1	REAL250004993895	1	34	0.0	-45.50	307.14	0.71	-44.79
C[C@H](N)C(=O)[N-]S(=O)(=O)CCSC1=CC=CC=C1	REAL250004993896	0	33	-1.0	-47.40	303.94	0.39	-47.01
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCSC1=CC=CC=C1	REAL250004993896	1	34	0.0	-45.49	307.15	0.71	-44.78
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004993897	0	42	0.0	-67.49	347.00	1.67	-65.82
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C1	REAL250004993898	0	38	-1.0	-50.15	321.80	0.53	-49.62
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004993898	1	39	0.0	-47.09	325.06	0.85	-46.24
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993899	0	41	-1.0	-47.10	342.37	1.35	-45.75
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993899	1	42	0.0	-45.55	343.51	1.66	-43.89
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C1	REAL250004993900	0	36	-1.0	-51.38	314.33	1.28	-50.10
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993901	0	39	0.0	-44.08	325.68	2.21	-41.87
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1	REAL250004993902	0	39	-1.0	-48.57	331.45	1.45	-47.12
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993903	0	42	0.0	-56.61	347.24	2.75	-53.86
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004993904	0	42	0.0	-44.35	342.65	1.74	-42.61
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1	REAL250004993905	0	38	-1.0	-46.80	321.80	0.53	-46.27
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004993905	1	39	0.0	-46.92	324.67	0.91	-46.01
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993906	0	42	0.0	-43.05	342.57	2.72	-40.33
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1	REAL250004993907	0	38	-1.0	-49.85	321.51	0.59	-49.26
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004993907	1	39	0.0	-47.10	325.05	0.85	-46.25
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993908	0	42	0.0	-42.50	347.36	3.06	-39.44
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993909	0	42	0.0	-43.03	342.57	2.72	-40.31
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004993910	0	42	0.0	-62.68	342.89	1.56	-61.12
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004993911	0	42	0.0	-44.34	342.70	1.74	-42.60
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004993912	0	42	0.0	-44.34	342.65	1.74	-42.60
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993913	0	41	-1.0	-47.12	342.37	1.35	-45.77
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993913	1	42	0.0	-45.53	343.51	1.66	-43.87
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(CC(C)C)C=C1	REAL250004993914	0	42	0.0	-43.05	342.57	2.72	-40.33
CC(C)CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004993915	0	40	0.0	-64.31	335.89	1.63	-62.68
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C1	REAL250004993916	0	36	-1.0	-47.65	313.13	-1.08	-48.73
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004993916	1	37	0.0	-46.21	316.74	-0.81	-47.02
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C1	REAL250004993917	0	34	-1.0	-49.32	305.96	-0.38	-49.70
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C)C=C1	REAL250004993918	0	37	0.0	-43.20	317.36	0.54	-42.66
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1	REAL250004993919	0	37	-1.0	-46.49	323.08	-0.21	-46.70
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1	REAL250004993920	0	36	-1.0	-48.01	313.43	-1.13	-49.14
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004993920	1	37	0.0	-45.92	316.36	-0.75	-46.67
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1	REAL250004993921	0	36	-1.0	-47.61	313.13	-1.08	-48.69
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004993921	1	37	0.0	-46.18	316.74	-0.81	-46.99
CCCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004993922	0	38	0.0	-62.93	327.54	-0.03	-62.96
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993923	0	36	0.0	-72.38	306.88	1.37	-71.01
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993924	0	32	-1.0	-53.32	281.63	0.23	-53.09
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993924	1	33	0.0	-50.85	284.94	0.55	-50.30
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993925	0	35	-1.0	-53.68	302.27	1.05	-52.63
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993925	1	36	0.0	-49.46	303.39	1.35	-48.11
NOCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993926	0	30	-1.0	-57.93	274.16	0.99	-56.94
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993927	0	33	0.0	-47.87	285.57	1.91	-45.96
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC3=CC=CC=C32)CC1	REAL250004993928	0	33	-1.0	-54.97	291.28	1.13	-53.84
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993929	0	36	0.0	-61.16	307.12	2.46	-58.70
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993930	0	36	0.0	-48.38	302.53	1.44	-46.94
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993931	0	32	-1.0	-56.67	281.64	0.22	-56.45
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993931	1	33	0.0	-50.83	284.94	0.54	-50.29
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993932	0	36	0.0	-46.86	302.45	2.40	-44.46
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993933	0	32	-1.0	-56.42	281.35	0.29	-56.13
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993933	1	33	0.0	-50.68	284.56	0.61	-50.07
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993934	0	36	0.0	-46.31	307.25	2.76	-43.55
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993935	0	36	0.0	-46.86	302.45	2.42	-44.44
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993936	0	36	0.0	-67.04	302.77	1.27	-65.77
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993937	0	36	0.0	-48.42	302.53	1.44	-46.98
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993938	0	36	0.0	-48.36	302.54	1.44	-46.92
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993939	0	35	-1.0	-53.59	302.26	1.05	-52.54
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993939	1	36	0.0	-49.25	303.40	1.34	-47.91
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993940	0	36	0.0	-46.74	302.45	2.41	-44.33
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993941	0	33	-1.0	-57.86	295.07	1.67	-56.19
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993942	0	33	-1.0	-57.78	295.07	1.67	-56.11
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993943	0	32	-1.0	-51.98	287.58	0.36	-51.62
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=CC=CC=C21	REAL250004993944	0	34	0.0	-68.90	295.73	1.32	-67.58
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993945	0	33	0.0	-67.66	302.76	0.67	-66.99
CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993946	0	29	-1.0	-47.14	277.51	-0.47	-47.61
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993946	1	30	0.0	-47.00	280.44	-0.08	-47.08
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993947	0	32	-1.0	-47.42	298.13	0.35	-47.07
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993947	1	33	0.0	-45.85	299.28	0.66	-45.19
NOCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993948	0	27	-1.0	-52.33	270.04	0.16	-52.17
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993949	0	30	0.0	-44.26	281.45	1.20	-43.06
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2Cl)CC1	REAL250004993950	0	30	-1.0	-50.92	286.77	0.45	-50.47
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993951	0	33	0.0	-56.88	303.00	1.75	-55.13
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993952	0	33	0.0	-44.51	298.41	0.70	-43.81
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993953	0	29	-1.0	-47.15	277.33	-0.47	-47.62
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993953	1	30	0.0	-46.91	280.26	-0.07	-46.98
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993954	0	33	0.0	-43.19	298.31	1.73	-41.46
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993955	0	29	-1.0	-47.11	277.33	-0.47	-47.58
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993955	1	30	0.0	-47.40	280.81	-0.15	-47.55
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993956	0	33	0.0	-42.82	303.13	2.05	-40.77
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993957	0	33	0.0	-43.15	298.33	1.72	-41.43
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993958	0	33	0.0	-62.54	298.65	0.56	-61.98
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993959	0	33	0.0	-44.54	298.41	0.70	-43.84
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993960	0	33	0.0	-44.01	298.41	0.70	-43.31
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993961	0	32	-1.0	-50.91	296.18	0.33	-50.58
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993961	1	33	0.0	-45.46	299.27	0.66	-44.80
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993962	0	33	0.0	-43.13	298.31	1.73	-41.40
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993963	0	30	-1.0	-53.49	290.22	0.87	-52.62
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993964	0	30	-1.0	-52.06	290.95	0.86	-51.20
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993965	0	29	-1.0	-44.22	283.82	-0.33	-44.55
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1Cl	REAL250004993966	0	31	0.0	-64.27	291.49	0.64	-63.63
CSC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004993967	0	34	0.0	-66.25	306.03	0.01	-66.24
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C1	REAL250004993968	0	30	-1.0	-48.14	280.48	-1.08	-49.22
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004993968	1	31	0.0	-46.55	284.09	-0.81	-47.36
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993969	0	33	-1.0	-45.53	301.41	-0.31	-45.84
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993969	1	34	0.0	-44.86	302.57	0.00	-44.86
CSC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C1	REAL250004993970	0	28	-1.0	-49.66	273.31	-0.38	-50.04
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993971	0	31	0.0	-43.51	284.71	0.54	-42.97
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1	REAL250004993972	0	31	-1.0	-47.12	290.43	-0.21	-47.33
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993973	0	34	0.0	-55.69	306.27	1.09	-54.60
CSC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250004993974	0	34	0.0	-43.85	301.68	0.07	-43.78
CSC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1	REAL250004993975	0	30	-1.0	-48.13	280.48	-1.08	-49.21
CSC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004993975	1	31	0.0	-46.25	283.73	-0.75	-47.00
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993976	0	34	0.0	-42.34	301.60	1.04	-41.30
CSC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1	REAL250004993977	0	30	-1.0	-45.18	280.78	-1.14	-46.32
CSC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004993977	1	31	0.0	-46.26	283.70	-0.75	-47.01
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993978	0	34	0.0	-41.89	306.40	1.39	-40.50
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993979	0	34	0.0	-42.35	301.60	1.05	-41.30
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250004993980	0	34	0.0	-61.63	301.92	-0.10	-61.73
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250004993981	0	34	0.0	-43.84	301.68	0.07	-43.77
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250004993982	0	34	0.0	-43.57	301.68	0.07	-43.50
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993983	0	33	-1.0	-45.55	301.41	-0.31	-45.86
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993983	1	34	0.0	-44.90	302.54	0.00	-44.90
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993984	0	33	0.0	-43.83	312.15	1.89	-41.94
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993984	1	32	-1.0	-48.76	309.17	0.51	-48.25
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(SC)C=C1	REAL250004993985	0	34	0.0	-42.37	301.62	1.05	-41.32
CSC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004993986	0	33	0.0	-64.90	301.73	1.13	-63.77
CSC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=C1	REAL250004993987	0	31	-1.0	-51.08	293.52	0.33	-50.75
CSC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=C1	REAL250004993988	0	31	-1.0	-51.14	293.52	0.33	-50.81
CSC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=C1	REAL250004993989	0	30	-1.0	-44.25	286.75	-1.00	-45.25
CSC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004993990	0	32	0.0	-63.29	294.88	-0.03	-63.32
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004993991	0	31	-1.0	-49.39	288.87	-1.98	-51.37
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004993991	1	32	0.0	-49.73	291.79	-1.59	-51.32
NOCC(=O)[N-]S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004993992	0	29	-1.0	-51.08	281.39	-1.22	-52.30
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004993993	0	32	0.0	-47.04	292.80	-0.30	-47.34
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004993994	0	31	-1.0	-49.11	288.57	-1.92	-51.03
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004993994	1	32	0.0	-49.73	291.79	-1.59	-51.32
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004993995	0	31	-1.0	-49.38	288.86	-1.98	-51.36
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N2C=NN=N2)C=C1	REAL250004993995	1	32	0.0	-50.15	292.17	-1.66	-51.81
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)=CN1C	REAL250004993996	0	38	-1.0	-56.38	323.45	-1.14	-57.52
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=CN1C	REAL250004993996	1	39	0.0	-54.52	324.53	-0.85	-55.37
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)=CN1C	REAL250004993997	0	38	-1.0	-59.73	321.43	-1.18	-60.91
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=CN1C	REAL250004993997	1	39	0.0	-55.06	323.57	-0.59	-55.65
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004993998	0	39	0.0	-51.32	324.97	-0.47	-51.79
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=CN1C	REAL250004993999	0	37	0.0	-51.36	310.51	0.11	-51.25
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994000	0	39	0.0	-51.32	324.97	-0.47	-51.79
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)=CN1C	REAL250004994001	0	38	0.0	-80.96	321.57	-0.40	-81.36
CC1=NC(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)=CN1C	REAL250004994002	0	38	0.0	-54.09	314.22	0.50	-53.59
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)=CN1C	REAL250004994003	0	33	-1.0	-62.69	302.43	-1.12	-63.81
CC1=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=CN1C	REAL250004994004	0	35	0.0	-53.24	300.71	-0.44	-53.68
CC1=NC(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)=CN1C	REAL250004994005	0	38	0.0	-52.93	315.21	0.22	-52.71
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994006	0	36	-1.0	-55.93	319.05	-1.08	-57.01
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994006	1	37	0.0	-54.71	320.18	-0.78	-55.49
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=CN1C	REAL250004994007	0	37	0.0	-65.75	306.96	-0.25	-66.00
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)=CN1C	REAL250004994008	0	38	0.0	-81.45	315.19	0.72	-80.73
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=CN1C	REAL250004994009	0	36	0.0	-78.22	303.04	-1.45	-79.67
CC1=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=CN1C	REAL250004994010	0	34	0.0	-58.37	297.39	-1.61	-59.98
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=CN1C	REAL250004994011	0	36	0.0	-71.54	297.74	-1.68	-73.22
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=CN1C	REAL250004994012	0	35	0.0	-88.52	305.18	-1.08	-89.60
CC1=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=CN1C	REAL250004994013	0	37	0.0	-55.18	312.16	-0.60	-55.78
CC1=NC(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)=CN1C	REAL250004994014	0	36	-1.0	-57.72	327.10	-1.14	-58.86
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)=CN1C	REAL250004994014	1	37	0.0	-60.38	328.23	-0.83	-61.21
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)C1	REAL250004994015	0	37	0.0	-70.86	315.24	0.08	-70.78
CC1=NC(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)=CN1C	REAL250004994016	0	34	0.0	-86.95	310.12	-1.73	-88.68
CC1=NC(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)=CN1C	REAL250004994016	1	33	-1.0	-62.71	306.65	-2.13	-64.84
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)=CN1C	REAL250004994017	0	33	-1.0	-58.07	297.29	-1.63	-59.70
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994018	0	37	0.0	-79.95	315.57	-2.06	-82.01
CC1=NC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=CN1C	REAL250004994019	0	37	0.0	-69.96	316.52	-0.80	-70.76
CC1=NC(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)=CN1C	REAL250004994020	0	38	0.0	-92.96	326.28	-0.36	-93.32
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=CN1C	REAL250004994021	0	37	0.0	-81.81	315.40	-0.91	-82.72
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=CN1C	REAL250004994022	0	37	0.0	-50.77	306.07	-0.86	-51.63
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=CN1C	REAL250004994023	0	34	0.0	-67.16	294.42	-1.47	-68.63
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=CN1C	REAL250004994024	0	35	0.0	-52.56	299.71	0.11	-52.45
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=CN1C	REAL250004994025	0	35	0.0	-50.46	298.15	-1.62	-52.08
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)=CN1C	REAL250004994026	0	32	-1.0	-62.42	297.25	-5.64	-68.06
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)=CN1C	REAL250004994026	1	33	0.0	-66.89	300.72	-5.25	-72.14
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=CN1C	REAL250004994027	0	35	0.0	-51.57	292.91	-0.14	-51.71
CC1=NC(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)=CN1C	REAL250004994028	0	38	0.0	-42.02	307.33	1.17	-40.85
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)=CN1C	REAL250004994029	0	38	0.0	-68.12	309.00	0.04	-68.08
CC1=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)=CN1C	REAL250004994030	0	38	0.0	-51.38	315.97	0.71	-50.67
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=CN1C	REAL250004994031	0	34	0.0	-49.62	290.20	-0.69	-50.31
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=CN1C	REAL250004994032	0	37	0.0	-75.24	308.96	-0.10	-75.34
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)=CN1C	REAL250004994033	0	33	-1.0	-65.04	301.16	0.03	-65.01
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)=CN1C	REAL250004994034	0	33	-1.0	-65.73	301.03	0.04	-65.69
CC1=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CN1C	REAL250004994035	0	33	0.0	-76.35	289.36	-2.10	-78.45
CC1=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=CN1C	REAL250004994036	0	37	0.0	-67.32	309.84	-0.09	-67.41
CC1=NC(S(=O)(=O)[N-]C(=O)C(N)C(C)C)=CN1C	REAL250004994037	0	35	-1.0	-60.22	297.63	-1.83	-62.05
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=CN1C	REAL250004994037	1	36	0.0	-54.17	300.67	-1.51	-55.68
CC1=NC(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)=CN1C	REAL250004994038	0	38	-1.0	-60.06	321.90	-1.15	-61.21
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=CN1C	REAL250004994038	1	39	0.0	-53.35	324.52	-0.85	-54.20
CC1=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=CN1C	REAL250004994039	0	36	0.0	-81.75	310.86	-1.31	-83.06
CC1=NC(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)=CN1C	REAL250004994040	0	33	-1.0	-59.44	300.52	-6.31	-65.75
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994041	0	32	-1.0	-55.83	284.75	-2.42	-58.25
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994041	1	33	0.0	-53.56	285.89	-2.11	-55.67
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)=CN1C	REAL250004994042	0	33	-1.0	-61.47	296.43	0.37	-61.10
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)=CN1C	REAL250004994043	0	38	-1.0	-56.42	315.38	-0.99	-57.41
CC1=NC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)=CN1C	REAL250004994044	0	36	-1.0	-57.34	306.86	-1.22	-58.56
CC1=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=CN1C	REAL250004994044	1	37	0.0	-55.15	309.93	-1.04	-56.19
CC1=NC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=CN1C	REAL250004994045	0	39	0.0	-83.79	332.35	-0.53	-84.32
CC1=NC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=CN1C	REAL250004994046	0	30	-1.0	-56.54	273.93	-2.33	-58.87
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994047	0	33	0.0	-65.51	289.60	-1.02	-66.53
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=CN1C	REAL250004994048	0	35	0.0	-46.96	299.61	0.04	-46.92
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)=CN1C	REAL250004994049	0	36	-1.0	-57.70	309.55	-0.84	-58.54
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=CN1C	REAL250004994049	1	37	0.0	-52.53	310.60	-0.56	-53.09
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=CN1C	REAL250004994050	0	33	0.0	-53.72	285.01	-2.03	-55.75
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994051	0	38	-1.0	-60.82	320.20	-1.15	-61.97
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994051	1	39	0.0	-55.52	322.55	-0.79	-56.31
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=CN1C	REAL250004994052	0	34	0.0	-65.33	290.96	-0.83	-66.16
CC1=NC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=CN1C	REAL250004994053	0	34	0.0	-76.10	305.27	-5.03	-81.13
CC1=NC(S(=O)(=O)[N-]C(=O)CNC(=O)CN)=CN1C	REAL250004994053	1	33	-1.0	-56.61	301.97	-5.44	-62.05
CC1=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=CN1C	REAL250004994054	0	37	0.0	-50.94	321.40	0.83	-50.11
CC1=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=CN1C	REAL250004994055	0	37	0.0	-61.94	321.27	0.55	-61.39
CC1=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=CN1C	REAL250004994056	0	36	0.0	-49.00	306.90	-0.21	-49.21
CC1=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=CN1C	REAL250004994057	0	39	0.0	-62.03	328.45	0.36	-61.67
CC1=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=CN1C	REAL250004994058	0	34	0.0	-48.99	299.73	0.00	-48.99
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=CN1C	REAL250004994059	0	37	0.0	-50.17	308.93	0.16	-50.01
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994060	0	33	0.0	-51.41	284.93	-1.05	-52.46
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=CN1C	REAL250004994061	0	35	-1.0	-59.04	298.90	-1.50	-60.54
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=CN1C	REAL250004994061	1	36	0.0	-55.08	302.00	-1.17	-56.25
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=CN1C	REAL250004994062	0	34	0.0	-52.66	291.21	-0.73	-53.39
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=CN1C	REAL250004994063	0	37	0.0	-50.12	308.96	0.16	-49.96
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=CN1C	REAL250004994064	0	35	-1.0	-55.76	300.90	-1.48	-57.24
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=CN1C	REAL250004994064	1	36	0.0	-53.74	302.00	-1.18	-54.92
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994065	0	38	-1.0	-56.00	318.94	-0.83	-56.83
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994065	1	39	0.0	-55.32	320.01	-0.54	-55.86
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=CN1C	REAL250004994066	0	35	0.0	-80.02	302.68	-0.09	-80.11
CC1=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=CN1C	REAL250004994067	0	37	0.0	-50.21	310.11	0.17	-50.04
CC1=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=CN1C	REAL250004994068	0	35	0.0	-73.11	301.02	-1.29	-74.40
CC1=NC(S(=O)(=O)[N-]C(=O)C2CNCCO2)=CN1C	REAL250004994068	1	34	-1.0	-61.19	298.01	-2.65	-63.84
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994069	0	33	0.0	-50.99	289.73	-0.72	-51.71
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=CN1C	REAL250004994070	0	34	0.0	-75.44	294.18	-1.68	-77.12
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994071	0	35	-1.0	-56.05	306.24	-1.64	-57.69
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994071	1	36	0.0	-54.02	307.37	-1.35	-55.37
CC1=NC(S(=O)(=O)[N-]C(=O)C2CSCN2)=CN1C	REAL250004994072	0	31	-1.0	-56.94	289.42	-2.05	-58.99
CC1=NC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=CN1C	REAL250004994072	1	32	0.0	-49.83	291.82	-0.87	-50.70
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994073	0	36	-1.0	-56.61	318.41	-3.36	-59.97
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994073	1	37	0.0	-55.95	319.55	-3.05	-59.00
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994074	0	33	0.0	-51.62	284.93	-1.06	-52.68
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994075	0	38	-1.0	-59.41	325.78	-0.90	-60.31
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994075	1	39	0.0	-53.91	328.87	-0.57	-54.48
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=CN1C	REAL250004994076	0	33	0.0	-71.75	285.25	-2.21	-73.96
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=CN1C	REAL250004994077	0	37	0.0	-61.73	310.05	-0.32	-62.05
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=CN1C	REAL250004994078	0	33	0.0	-53.71	285.02	-2.03	-55.74
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=CN1C	REAL250004994079	0	33	0.0	-53.72	285.02	-2.03	-55.75
CC1=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=CN1C	REAL250004994080	0	39	0.0	-52.74	320.11	-0.73	-53.47
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)=CN1C	REAL250004994081	0	32	-1.0	-62.34	296.02	-0.89	-63.23
CC1=NC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=CN1C	REAL250004994082	0	33	-1.0	-60.06	288.20	-1.80	-61.86
CC1=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=CN1C	REAL250004994082	1	34	0.0	-56.77	291.57	-1.54	-58.31
CC1=NC(S(=O)(=O)[N-]C(=O)C2COCCN2)=CN1C	REAL250004994083	0	34	-1.0	-57.83	297.82	-3.58	-61.41
CC1=NC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=CN1C	REAL250004994083	1	35	0.0	-47.86	300.26	-2.24	-50.10
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=CN1C	REAL250004994084	0	37	0.0	-54.05	309.37	-0.11	-54.16
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)=CN1C	REAL250004994085	0	34	-1.0	-57.20	297.11	-3.62	-60.82
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=CN1C	REAL250004994085	1	35	0.0	-49.54	300.10	-2.23	-51.77
CC1=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=CN1C	REAL250004994086	0	34	0.0	-72.53	301.66	-2.42	-74.95
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=CN1C	REAL250004994087	0	39	0.0	-73.10	323.46	-1.13	-74.23
CC1=NC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=CN1C	REAL250004994088	0	36	0.0	-75.04	307.33	-1.37	-76.41
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=CN1C	REAL250004994089	0	36	0.0	-51.49	300.28	-1.40	-52.89
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)=CN1C	REAL250004994090	0	34	0.0	-89.19	309.81	-1.72	-90.91
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)=CN1C	REAL250004994090	1	33	-1.0	-65.12	306.35	-2.12	-67.24
CC1=NC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)=CN1C	REAL250004994091	0	38	0.0	-51.19	315.74	0.08	-51.11
CC1=NC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=CN1C	REAL250004994092	0	34	0.0	-66.45	296.18	-0.85	-67.30
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994093	0	32	-1.0	-55.50	284.90	-2.43	-57.93
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994093	1	33	0.0	-54.57	285.88	-2.11	-56.68
CC1=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=CN1C	REAL250004994094	0	37	0.0	-51.76	310.77	-0.28	-52.04
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994095	0	33	-1.0	-55.16	297.71	-4.19	-59.35
CC1=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)=CN1C	REAL250004994096	0	38	0.0	-69.57	320.89	0.27	-69.30
CC1=NC(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)=CN1C	REAL250004994097	0	32	-1.0	-57.92	295.07	-2.20	-60.12
CC1=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=CN1C	REAL250004994098	0	39	0.0	-79.32	314.30	-0.89	-80.21
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)=CN1C	REAL250004994099	0	38	0.0	-65.07	322.92	0.45	-64.62
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=CN1C	REAL250004994100	0	34	0.0	-63.62	292.62	-1.16	-64.78
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994101	0	34	0.0	-71.91	300.30	-2.68	-74.59
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994102	0	32	0.0	-52.92	295.48	-0.22	-53.14
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994102	1	31	-1.0	-59.40	292.49	-1.60	-61.00
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)=CN1C	REAL250004994103	0	33	-1.0	-57.46	301.33	-1.03	-58.49
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)=CN1C	REAL250004994104	0	33	-1.0	-69.54	304.53	-1.55	-71.09
CC1=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=CN1C	REAL250004994105	0	39	0.0	-50.28	329.01	0.72	-49.56
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CCC1	REAL250004994106	0	37	0.0	-55.95	307.56	0.12	-55.83
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994107	0	36	0.0	-49.86	306.61	-0.23	-50.09
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994108	0	39	0.0	-49.45	328.11	0.54	-48.91
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=CN1C	REAL250004994109	0	37	0.0	-47.76	316.62	0.51	-47.25
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=CN1C	REAL250004994110	0	37	0.0	-74.54	310.37	-0.07	-74.61
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=CN1C	REAL250004994111	0	35	0.0	-73.15	301.01	-1.29	-74.44
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)=CN1C	REAL250004994111	1	34	-1.0	-61.33	297.84	-2.65	-63.98
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)=CN1C	REAL250004994112	0	32	-1.0	-67.51	297.06	-1.00	-68.51
CC1=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=CN1C	REAL250004994113	0	37	0.0	-52.74	308.61	-0.98	-53.72
CC1=NC(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)=CN1C	REAL250004994114	0	36	-1.0	-56.15	316.87	-0.92	-57.07
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=CN1C	REAL250004994114	1	37	0.0	-53.79	318.99	-0.61	-54.40
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)=CN1C	REAL250004994115	0	31	-1.0	-65.49	291.78	-2.85	-68.34
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=CN1C	REAL250004994116	0	35	0.0	-71.18	301.02	-1.29	-72.47
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)=CN1C	REAL250004994116	1	34	-1.0	-61.49	298.68	-2.62	-64.11
CC1=NC(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)=CN1C	REAL250004994117	0	36	-1.0	-59.73	310.73	-1.13	-60.86
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=CN1C	REAL250004994117	1	37	0.0	-56.32	313.78	-0.79	-57.11
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994118	0	36	0.0	-66.65	306.99	-0.33	-66.98
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994119	0	36	0.0	-50.66	303.78	-0.33	-50.99
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=CN1C	REAL250004994120	0	34	0.0	-75.79	293.62	-1.72	-77.51
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=CN1C	REAL250004994121	0	36	0.0	-72.84	301.54	-1.59	-74.43
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)=CN1C	REAL250004994122	0	32	-1.0	-69.13	296.92	-1.85	-70.98
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994123	0	39	0.0	-76.63	332.60	0.57	-76.06
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)=CN1C	REAL250004994124	0	31	-1.0	-53.09	287.41	-2.23	-55.32
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=CN1C	REAL250004994124	1	32	0.0	-47.96	290.77	-0.82	-48.78
CC1=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=CN1C	REAL250004994125	0	37	0.0	-52.00	311.56	-0.15	-52.15
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)=CN1C	REAL250004994126	0	33	-1.0	-61.23	298.05	-6.28	-67.51
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=CN1C	REAL250004994127	0	35	0.0	-50.82	297.14	-3.47	-54.29
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994128	0	37	0.0	-49.91	317.92	-2.91	-52.82
CC1=NC(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)=CN1C	REAL250004994129	0	38	0.0	-69.05	317.70	0.64	-68.41
CC1=NC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=CN1C	REAL250004994130	0	33	-1.0	-56.88	295.62	-1.71	-58.59
CC1=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=CN1C	REAL250004994130	1	34	0.0	-53.89	296.57	-1.23	-55.12
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=CN1C	REAL250004994131	0	36	0.0	-78.39	306.53	-1.59	-79.98
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994132	0	33	0.0	-51.63	284.94	-1.05	-52.68
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C)C(C)=N2)CC1	REAL250004994133	0	34	0.0	-53.29	295.83	-0.13	-53.42
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994134	0	38	-1.0	-59.30	325.79	-0.89	-60.19
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994134	1	39	0.0	-55.15	328.88	-0.56	-55.71
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)=CN1C	REAL250004994135	0	32	-1.0	-60.44	296.40	-0.87	-61.31
CC1=NC(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)=CN1C	REAL250004994136	0	36	-1.0	-59.71	306.04	-0.77	-60.48
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=CN1C	REAL250004994137	0	37	0.0	-78.80	311.41	-1.05	-79.85
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=CN1C	REAL250004994138	0	32	0.0	-74.51	285.09	-0.99	-75.50
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=CN1C	REAL250004994139	0	35	0.0	-73.34	300.27	-0.06	-73.40
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994140	0	33	-1.0	-59.05	297.05	-1.93	-60.98
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994140	1	34	0.0	-51.33	300.19	-1.59	-52.92
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=CN1C	REAL250004994141	0	33	-1.0	-62.34	290.04	-5.43	-67.77
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=CN1C	REAL250004994142	0	33	-1.0	-62.34	290.04	-5.43	-67.77
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=CN1C	REAL250004994143	0	37	0.0	-68.40	308.82	-0.11	-68.51
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)=CN1C	REAL250004994144	0	34	0.0	-63.63	306.22	-1.78	-65.41
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)=CN1C	REAL250004994144	1	33	-1.0	-60.40	302.75	-2.19	-62.59
CC1=NC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])=CN1C	REAL250004994145	0	34	0.0	-84.44	312.39	-1.52	-85.96
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=CN1C	REAL250004994146	0	37	0.0	-50.11	310.77	-0.29	-50.40
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=CN1C	REAL250004994147	0	37	0.0	-50.38	314.95	-0.49	-50.87
CC1=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)=CN1C	REAL250004994148	0	34	0.0	-61.11	304.55	-1.85	-62.96
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)=CN1C	REAL250004994149	0	38	-1.0	-61.47	313.21	-1.29	-62.76
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=CN1C	REAL250004994149	1	39	0.0	-55.76	315.57	-0.92	-56.68
CC1=NC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=CN1C	REAL250004994150	0	37	0.0	-77.00	322.61	-2.71	-79.71
CC1=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)=CN1C	REAL250004994151	0	38	0.0	-52.34	319.68	0.76	-51.58
CC1=NC(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)=CN1C	REAL250004994152	0	33	-1.0	-64.14	304.28	-1.95	-66.09
CC1=NC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=CN1C	REAL250004994153	0	37	0.0	-75.98	318.30	-0.90	-76.88
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=CN1C	REAL250004994154	0	37	0.0	-81.17	315.01	-0.98	-82.15
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=CN1C	REAL250004994155	0	37	0.0	-65.65	309.65	-1.11	-66.76
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994156	0	39	0.0	-72.73	325.78	-0.56	-73.29
CC1=NC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=CN1C	REAL250004994157	0	37	0.0	-73.72	316.27	-0.66	-74.38
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994158	0	36	0.0	-63.07	311.28	-0.17	-63.24
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994159	0	36	-1.0	-61.89	313.27	-3.27	-65.16
CC1=NC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=CN1C	REAL250004994160	0	34	-1.0	-56.99	299.41	-1.34	-58.33
CC1=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=CN1C	REAL250004994160	1	35	0.0	-57.74	301.83	-1.10	-58.84
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=CN1C	REAL250004994161	0	33	0.0	-77.37	295.83	-2.06	-79.43
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)=CN1C	REAL250004994162	0	33	-1.0	-69.07	302.33	-2.12	-71.19
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994163	0	37	0.0	-62.67	324.08	0.39	-62.28
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=CN1C	REAL250004994164	0	30	-1.0	-61.61	276.86	-1.78	-63.39
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)=CN1C	REAL250004994165	0	32	-1.0	-64.29	300.84	-2.89	-67.18
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)=CN1C	REAL250004994165	1	33	0.0	-94.00	304.30	-2.49	-96.49
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=CN1C	REAL250004994166	0	37	0.0	-73.00	312.11	-1.14	-74.14
CC1=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=CN1C	REAL250004994167	0	35	0.0	-75.96	306.67	-0.99	-76.95
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=CN1C	REAL250004994168	0	30	-1.0	-60.05	277.55	-1.78	-61.83
CC1=NC(S(=O)(=O)[N-]C(=O)CCCON)=CN1C	REAL250004994169	0	33	-1.0	-60.23	299.09	-2.06	-62.29
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)=CN1C	REAL250004994170	0	34	0.0	-78.26	308.55	-3.61	-81.87
CC1=NC(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)=CN1C	REAL250004994170	1	34	0.0	-95.81	308.46	-3.59	-99.40
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)=CN1C	REAL250004994170	1	33	-1.0	-57.02	305.09	-4.01	-61.03
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994171	0	33	-1.0	-57.36	297.21	-4.12	-61.48
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=CN1C	REAL250004994172	0	39	0.0	-49.79	317.21	-0.61	-50.40
CC1=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=CN1C	REAL250004994173	0	39	0.0	-49.78	317.63	-0.63	-50.41
CC1=NC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)=CN1C	REAL250004994174	0	38	0.0	-54.28	322.32	0.07	-54.21
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=CN1C	REAL250004994175	0	33	-1.0	-62.06	293.01	-1.05	-63.11
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)=CN1C	REAL250004994176	0	38	0.0	-73.08	319.62	0.42	-72.66
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994177	0	36	0.0	-51.19	303.47	-1.23	-52.42
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994178	0	36	0.0	-51.18	303.47	-1.23	-52.41
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=CN1C	REAL250004994179	0	37	0.0	-65.56	310.37	-1.10	-66.66
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=CN1C	REAL250004994180	0	29	-1.0	-54.89	270.06	-3.11	-58.00
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994181	0	36	-1.0	-57.42	319.05	-3.15	-60.57
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994182	0	35	-1.0	-56.16	306.25	-1.64	-57.80
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)C(C)=N1	REAL250004994182	1	36	0.0	-55.15	307.38	-1.35	-56.50
CC1=NC(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])=CN1C	REAL250004994183	0	36	0.0	-77.83	311.00	-1.54	-79.37
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=CN1C	REAL250004994184	0	37	0.0	-51.95	311.19	-0.65	-52.60
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CN1C	REAL250004994185	0	31	0.0	-73.41	278.22	-2.14	-75.55
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)=CN1C	REAL250004994186	0	38	0.0	-65.21	316.88	-0.77	-65.98
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)=CN1C	REAL250004994187	0	38	0.0	-78.82	315.97	0.26	-78.56
CC1=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)=CN1C	REAL250004994188	0	38	0.0	-79.81	315.12	0.61	-79.20
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=CN1C	REAL250004994189	0	37	0.0	-75.49	313.60	-1.17	-76.66
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)=CN1C	REAL250004994190	0	38	0.0	-80.37	323.23	-0.24	-80.61
CC1=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)=CN1C	REAL250004994191	0	38	0.0	-55.59	316.14	0.26	-55.33
CC1=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)=CN1C	REAL250004994192	0	38	0.0	-65.55	320.81	0.30	-65.25
CC1=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=CN1C	REAL250004994193	0	35	0.0	-86.53	305.23	-0.96	-87.49
CC1=NC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=CN1C	REAL250004994194	0	35	0.0	-68.89	300.46	-0.26	-69.15
CC1=NC(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)=CN1C	REAL250004994195	0	38	0.0	-51.39	312.95	0.38	-51.01
CC1=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=CN1C	REAL250004994196	0	37	0.0	-65.81	311.40	-0.20	-66.01
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004994197	0	27	-1.0	-52.59	265.36	-3.83	-56.42
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004994197	1	28	0.0	-51.71	268.67	-3.51	-55.22
NOCC(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004994198	0	25	-1.0	-57.60	257.89	-3.07	-60.67
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004994199	0	28	0.0	-48.58	269.30	-2.15	-50.73
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CC3=NSN=C32)CC1	REAL250004994200	0	28	-1.0	-54.19	275.01	-2.91	-57.10
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004994201	0	27	-1.0	-52.51	265.36	-3.83	-56.34
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004994201	1	28	0.0	-51.72	268.67	-3.51	-55.23
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004994202	0	27	-1.0	-56.08	265.36	-3.83	-59.91
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004994202	1	28	0.0	-51.12	268.67	-3.51	-54.63
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC2=NSN=C21	REAL250004994203	0	29	0.0	-68.88	279.46	-2.73	-71.61
CC1=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CC=C1Cl	REAL250004994204	0	33	0.0	-63.85	301.31	0.08	-63.77
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)N)=CC=C1Cl	REAL250004994205	0	29	-1.0	-45.35	275.78	-1.00	-46.35
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=CC=C1Cl	REAL250004994205	1	30	0.0	-44.21	278.99	-0.68	-44.89
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994206	0	32	-1.0	-45.84	294.73	-0.25	-46.09
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994206	1	33	0.0	-42.80	297.81	0.08	-42.72
CC1=CC(S(=O)(=O)[N-]C(=O)CON)=CC=C1Cl	REAL250004994207	0	27	-1.0	-46.96	268.60	-0.30	-47.26
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994208	0	30	0.0	-41.44	280.00	0.62	-40.82
CC1=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=CC=C1Cl	REAL250004994209	0	30	-1.0	-45.71	285.30	-0.13	-45.84
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994210	0	33	0.0	-53.44	301.55	1.16	-52.28
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=CC=C1Cl	REAL250004994211	0	33	0.0	-41.60	296.97	0.15	-41.45
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=CC=C1Cl	REAL250004994212	0	29	-1.0	-42.35	276.05	-1.05	-43.40
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=CC=C1Cl	REAL250004994212	1	30	0.0	-44.44	279.36	-0.73	-45.17
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994213	0	33	0.0	-40.21	296.87	1.13	-39.08
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=CC=C1Cl	REAL250004994214	0	29	-1.0	-42.33	276.05	-1.05	-43.38
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=CC=C1Cl	REAL250004994214	1	30	0.0	-44.42	279.36	-0.73	-45.15
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994215	0	33	0.0	-39.95	301.68	1.47	-38.48
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994216	0	33	0.0	-40.20	296.88	1.12	-39.08
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=CC=C1Cl	REAL250004994217	0	33	0.0	-59.27	297.21	-0.03	-59.30
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=CC=C1Cl	REAL250004994218	0	33	0.0	-41.61	296.97	0.15	-41.46
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=CC=C1Cl	REAL250004994219	0	33	0.0	-41.59	296.97	0.15	-41.44
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994220	0	32	-1.0	-42.57	296.67	-0.23	-42.80
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994220	1	33	0.0	-42.81	297.81	0.08	-42.73
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(C)=C1	REAL250004994221	0	33	0.0	-40.22	296.86	1.14	-39.08
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=CC=C1Cl	REAL250004994222	0	30	-1.0	-48.23	288.79	0.41	-47.82
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=CC=C1Cl	REAL250004994223	0	30	-1.0	-48.24	288.79	0.41	-47.83
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=CC=C1Cl	REAL250004994224	0	29	-1.0	-39.55	282.54	-0.91	-40.46
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CC=C1Cl	REAL250004994225	0	31	0.0	-60.86	290.15	0.04	-60.82
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994226	0	36	-1.0	-41.85	319.02	-1.92	-43.77
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994226	1	37	0.0	-47.33	319.42	-1.42	-48.75
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994227	0	36	-1.0	-44.85	316.99	-1.99	-46.84
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994227	1	37	0.0	-43.26	320.11	-1.67	-44.93
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994228	0	37	0.0	-40.85	320.56	-1.28	-42.13
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004994229	0	35	0.0	-38.52	305.79	-0.64	-39.16
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994230	0	37	0.0	-43.14	320.53	-1.28	-44.42
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004994231	0	33	0.0	-46.66	296.06	-1.23	-47.89
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994232	0	34	-1.0	-44.62	312.68	-1.93	-46.55
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994232	1	35	0.0	-44.69	315.77	-1.60	-46.29
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994233	0	35	0.0	-50.56	305.51	-0.98	-51.54
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994234	0	34	0.0	-65.78	298.62	-2.26	-68.04
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004994235	0	32	0.0	-46.85	293.07	-2.43	-49.28
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994236	0	34	0.0	-40.06	293.64	-2.23	-42.29
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004994237	0	33	0.0	-75.09	300.73	-1.89	-76.98
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004994238	0	35	0.0	-45.84	307.66	-1.47	-47.31
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)C1	REAL250004994239	0	35	0.0	-58.58	310.79	-0.73	-59.31
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004994240	0	35	0.0	-57.29	311.61	-1.62	-58.91
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004994241	0	35	0.0	-67.07	310.97	-1.72	-68.79
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004994242	0	35	0.0	-42.88	301.50	-1.67	-44.55
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004994243	0	32	0.0	-55.81	288.79	-2.21	-58.02
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004994244	0	33	0.0	-43.66	295.06	-0.73	-44.39
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004994245	0	33	0.0	-48.78	292.69	-2.44	-51.22
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004994246	0	33	0.0	-40.79	287.42	-0.89	-41.68
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004994247	0	32	0.0	-41.17	286.30	-1.49	-42.66
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004994248	0	35	0.0	-63.23	304.51	-0.91	-64.14
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004994249	0	31	0.0	-63.66	284.93	-2.91	-66.57
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004994250	0	35	0.0	-56.45	304.39	-0.93	-57.38
CC(N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994251	0	27	-1.0	-41.20	259.67	-4.05	-45.25
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994251	1	28	0.0	-45.16	262.60	-3.67	-48.83
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994252	0	33	-1.0	-45.32	293.19	-2.64	-47.96
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994252	1	34	0.0	-43.54	297.55	-1.99	-45.53
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994253	0	36	-1.0	-44.87	316.99	-1.98	-46.85
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994253	1	37	0.0	-44.83	319.14	-1.40	-46.23
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004994254	0	34	0.0	-68.39	306.43	-2.12	-70.51
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994255	0	30	-1.0	-41.43	280.32	-3.23	-44.66
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994255	1	31	0.0	-43.37	281.45	-2.92	-46.29
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CON	REAL250004994256	0	25	-1.0	-45.70	252.21	-3.30	-49.00
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994257	0	28	0.0	-42.67	263.64	-2.38	-45.05
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004994258	0	36	-1.0	-45.07	308.95	-1.82	-46.89
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004994259	0	34	-1.0	-46.38	301.32	-2.03	-48.41
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004994259	1	35	0.0	-47.56	305.33	-1.84	-49.40
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004994260	0	37	0.0	-70.05	327.93	-1.34	-71.39
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004994261	0	28	-1.0	-42.68	269.33	-3.13	-45.81
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994262	0	31	0.0	-53.75	285.17	-1.83	-55.58
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004994263	0	33	0.0	-37.91	294.89	-0.79	-38.70
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004994264	0	34	-1.0	-46.02	303.77	-1.71	-47.73
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004994264	1	35	0.0	-45.23	305.97	-1.35	-46.58
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994265	0	31	0.0	-41.55	280.58	-2.85	-44.40
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994266	0	36	-1.0	-45.78	315.74	-1.96	-47.74
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994266	1	37	0.0	-46.40	318.10	-1.59	-47.99
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004994267	0	32	0.0	-55.81	286.65	-1.71	-57.52
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004994268	0	35	0.0	-41.27	316.97	0.03	-41.24
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004994269	0	35	0.0	-50.46	316.84	-0.26	-50.72
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994270	0	34	0.0	-39.08	302.49	-1.01	-40.09
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994271	0	37	0.0	-50.50	324.02	-0.45	-50.95
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004994272	0	32	0.0	-39.12	295.29	-0.82	-39.94
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994273	0	27	-1.0	-44.25	259.37	-3.98	-48.23
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994273	1	28	0.0	-45.57	262.57	-3.67	-49.24
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004994274	0	35	0.0	-39.98	304.45	-0.65	-40.63
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994275	0	31	0.0	-41.21	280.46	-1.86	-43.07
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994276	0	33	-1.0	-42.12	295.53	-2.60	-44.72
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994276	1	34	0.0	-45.81	296.63	-2.30	-48.11
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004994277	0	32	0.0	-41.18	286.75	-1.54	-42.72
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004994278	0	35	0.0	-39.32	304.52	-0.66	-39.98
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994279	0	27	-1.0	-44.15	259.40	-4.00	-48.15
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994279	1	28	0.0	-44.90	262.97	-3.72	-48.62
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994280	0	33	-1.0	-45.34	293.21	-2.64	-47.98
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994280	1	34	0.0	-43.56	297.57	-1.99	-45.55
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994281	0	36	-1.0	-41.49	314.51	-1.64	-43.13
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994281	1	37	0.0	-43.71	315.53	-1.34	-45.05
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004994282	0	33	0.0	-67.09	298.39	-0.85	-67.94
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004994283	0	35	0.0	-39.89	305.67	-0.65	-40.54
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004994284	0	33	0.0	-59.41	296.58	-2.10	-61.51
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004994284	1	32	-1.0	-47.18	293.41	-3.45	-50.63
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994285	0	31	0.0	-41.10	285.26	-1.52	-42.62
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004994286	0	32	0.0	-64.64	289.77	-2.50	-67.14
CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994287	0	33	-1.0	-44.78	299.87	-2.49	-47.27
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994287	1	34	0.0	-43.82	302.95	-2.16	-45.98
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994288	0	31	0.0	-41.58	280.51	-1.88	-43.46
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994289	0	36	-1.0	-41.49	323.27	-1.67	-43.16
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994289	1	37	0.0	-43.78	324.46	-1.38	-45.16
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994290	0	31	0.0	-59.85	280.81	-3.02	-62.87
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004994291	0	35	0.0	-54.63	304.02	-1.12	-55.75
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994292	0	31	0.0	-41.57	280.58	-2.85	-44.42
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994293	0	31	0.0	-43.68	280.54	-2.84	-46.52
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994294	0	37	0.0	-39.27	313.18	-1.44	-40.71
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004994295	0	31	-1.0	-45.26	283.76	-2.62	-47.88
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004994295	1	32	0.0	-48.64	287.13	-2.35	-50.99
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004994296	0	32	-1.0	-42.87	292.68	-4.43	-47.30
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250004994296	1	33	0.0	-39.96	295.63	-3.04	-43.00
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004994297	0	35	0.0	-44.27	304.91	-0.92	-45.19
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004994298	0	32	-1.0	-43.34	292.65	-4.42	-47.76
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250004994298	1	33	0.0	-39.62	295.64	-3.05	-42.67
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004994299	0	32	0.0	-60.47	297.23	-3.23	-63.70
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004994300	0	37	0.0	-60.34	319.03	-1.95	-62.29
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994301	0	34	0.0	-61.40	302.92	-2.18	-63.58
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004994302	0	34	0.0	-41.98	295.79	-2.23	-44.21
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994303	0	30	-1.0	-41.47	280.27	-3.23	-44.70
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994303	1	31	0.0	-44.89	281.42	-2.91	-47.80
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004994304	0	35	0.0	-41.93	306.33	-1.10	-43.03
COCC(N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994305	0	31	-1.0	-41.14	293.25	-5.00	-46.14
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004994306	0	37	0.0	-66.21	309.88	-1.69	-67.90
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004994307	0	32	0.0	-46.74	288.89	-2.00	-48.74
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994308	0	32	0.0	-60.82	295.83	-3.49	-64.31
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994309	0	30	0.0	-43.11	290.97	-1.02	-44.13
C#CCNCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994309	1	29	-1.0	-44.76	288.07	-2.41	-47.17
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994310	0	37	0.0	-40.62	324.55	-0.08	-40.70
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)CCC1	REAL250004994311	0	35	0.0	-46.05	303.13	-0.70	-46.75
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994312	0	34	0.0	-39.80	302.17	-1.03	-40.83
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994313	0	37	0.0	-39.57	323.68	-0.28	-39.85
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994314	0	35	0.0	-37.69	312.18	-0.31	-38.00
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004994315	0	35	0.0	-62.00	305.91	-0.87	-62.87
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004994316	0	33	0.0	-61.89	296.58	-2.10	-63.99
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004994316	1	32	-1.0	-47.13	293.36	-3.45	-50.58
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004994317	0	35	0.0	-42.48	305.37	-1.72	-44.20
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004994318	0	34	-1.0	-41.70	312.43	-1.73	-43.43
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004994318	1	35	0.0	-43.67	312.88	-1.37	-45.04
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004994319	0	33	0.0	-59.40	296.58	-2.10	-61.50
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004994319	1	32	-1.0	-46.97	292.36	-3.40	-50.37
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004994320	0	34	-1.0	-42.36	306.60	-1.95	-44.31
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004994320	1	35	0.0	-46.91	309.34	-1.59	-48.50
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994321	0	34	0.0	-54.74	302.55	-1.14	-55.88
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994322	0	34	0.0	-41.67	299.30	-1.15	-42.82
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004994323	0	32	0.0	-63.54	289.17	-2.53	-66.07
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004994324	0	34	0.0	-60.45	297.11	-2.41	-62.86
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994325	0	37	0.0	-63.36	328.21	-0.25	-63.61
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994326	0	35	0.0	-41.25	307.11	-0.96	-42.21
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004994327	0	33	0.0	-43.48	292.59	-4.26	-47.74
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004994328	0	31	-1.0	-41.94	287.39	-2.29	-44.23
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004994328	1	32	0.0	-48.54	288.99	-2.20	-50.74
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994329	0	34	0.0	-65.48	302.09	-2.40	-67.88
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994330	0	31	0.0	-41.57	280.50	-1.88	-43.45
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)CC1	REAL250004994331	0	32	0.0	-46.21	291.23	-0.94	-47.15
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994332	0	36	-1.0	-41.62	323.31	-1.67	-43.29
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994332	1	37	0.0	-45.54	324.41	-1.38	-46.92
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004994333	0	34	-1.0	-41.69	303.20	-1.58	-43.27
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004994334	0	35	0.0	-64.60	306.92	-1.85	-66.45
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004994335	0	30	0.0	-62.16	280.66	-1.80	-63.96
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004994336	0	33	0.0	-61.03	295.82	-0.87	-61.90
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994337	0	31	-1.0	-44.33	292.61	-2.74	-47.07
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994337	1	32	0.0	-41.26	295.75	-2.40	-43.66
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994338	0	31	-1.0	-43.24	287.57	-6.18	-49.42
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994339	0	31	-1.0	-43.24	287.57	-6.18	-49.42
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004994340	0	35	0.0	-58.68	303.35	-0.87	-59.55
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004994341	0	35	0.0	-41.95	306.34	-1.10	-43.05
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004994342	0	35	0.0	-39.82	310.52	-1.30	-41.12
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994343	0	36	-1.0	-42.97	309.94	-2.01	-44.98
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994343	1	37	0.0	-46.37	311.13	-1.73	-48.10
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004994344	0	35	0.0	-63.53	313.87	-1.71	-65.24
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004994345	0	35	0.0	-68.45	310.57	-1.79	-70.24
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004994346	0	35	0.0	-56.06	305.21	-1.92	-57.98
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994347	0	37	0.0	-60.33	321.37	-1.37	-61.70
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004994348	0	35	0.0	-60.49	311.83	-1.47	-61.96
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994349	0	34	0.0	-51.55	306.87	-0.98	-52.53
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004994350	0	32	-1.0	-43.05	293.70	-2.16	-45.21
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004994350	1	33	0.0	-48.71	297.27	-1.90	-50.61
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004994351	0	31	0.0	-65.43	291.40	-2.87	-68.30
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994352	0	35	0.0	-51.32	319.67	-0.43	-51.75
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994353	0	28	-1.0	-45.55	273.09	-2.60	-48.15
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004994354	0	35	0.0	-61.44	307.29	-1.97	-63.41
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004994355	0	33	0.0	-63.12	301.03	-1.74	-64.86
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994356	0	28	-1.0	-45.94	273.09	-2.60	-48.54
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250004994357	0	31	-1.0	-45.76	294.66	-2.87	-48.63
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994358	0	31	-1.0	-41.15	293.32	-5.01	-46.16
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994359	0	37	0.0	-42.84	315.67	-1.53	-44.37
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994360	0	37	0.0	-40.40	315.69	-1.53	-41.93
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004994361	0	31	-1.0	-47.17	288.58	-1.86	-49.03
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994362	0	34	0.0	-40.62	299.04	-2.04	-42.66
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994363	0	34	0.0	-42.88	299.05	-2.05	-44.93
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004994364	0	35	0.0	-51.44	305.89	-1.91	-53.35
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004994365	0	27	-1.0	-39.03	266.13	-3.91	-42.94
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994366	0	33	-1.0	-44.56	299.84	-2.48	-47.04
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C#N)C=NN1C	REAL250004994366	1	34	0.0	-45.58	302.89	-2.16	-47.74
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004994367	0	35	0.0	-41.10	305.88	-1.59	-42.69
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004994368	0	29	0.0	-60.55	273.79	-2.95	-63.50
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004994369	0	35	0.0	-65.06	309.01	-1.97	-67.03
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004994370	0	33	0.0	-73.15	300.75	-1.76	-74.91
CN1N=CC(C#N)=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004994371	0	33	0.0	-56.22	296.03	-1.07	-57.29
CC1CC(C(=O)[N-]S(=O)(=O)C2=C(C#N)C=NN2C)C[NH2+]1	REAL250004994372	0	35	0.0	-56.01	306.97	-1.01	-57.02
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994373	0	41	0.0	-71.40	332.02	0.06	-71.34
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250004994374	0	39	0.0	-53.33	325.40	-0.17	-53.50
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994375	0	41	0.0	-44.55	327.03	0.09	-44.46
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250004994376	0	39	0.0	-60.62	321.82	0.02	-60.60
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250004994377	0	39	0.0	-44.19	317.61	0.79	-43.40
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250004994378	0	38	0.0	-69.35	318.33	-0.59	-69.94
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994379	0	34	-1.0	-52.03	291.68	-1.77	-53.80
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994379	1	35	0.0	-48.73	295.40	-1.43	-50.16
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994380	0	40	-1.0	-52.64	327.87	0.00	-52.64
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994380	1	41	0.0	-47.96	329.65	0.00	-47.96
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=C1	REAL250004994381	0	41	0.0	-74.82	339.83	0.20	-74.62
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994382	0	37	-1.0	-52.70	311.76	-0.93	-53.63
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994382	1	38	0.0	-47.12	313.86	-0.62	-47.74
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C1	REAL250004994383	0	32	-1.0	-53.42	284.61	-1.00	-54.42
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994384	0	35	0.0	-45.70	296.02	-0.07	-45.77
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1	REAL250004994385	0	35	-1.0	-50.70	301.33	-0.85	-51.55
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994386	0	38	0.0	-58.24	317.17	0.46	-57.78
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994387	0	38	0.0	-46.09	313.98	-0.53	-46.62
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250004994388	0	39	0.0	-60.67	318.62	0.57	-60.10
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994389	0	41	0.0	-42.08	334.86	1.28	-40.80
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250004994390	0	39	0.0	-42.15	328.69	1.50	-40.65
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994391	0	34	-1.0	-48.76	291.69	-1.77	-50.53
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994391	1	35	0.0	-48.60	295.01	-1.44	-50.04
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994392	0	38	0.0	-44.52	312.52	0.41	-44.11
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994393	0	40	-1.0	-52.49	326.88	-0.01	-52.50
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994393	1	41	0.0	-47.75	328.66	-0.02	-47.77
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250004994394	0	39	0.0	-44.27	319.75	0.85	-43.42
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994395	0	34	-1.0	-48.99	293.08	-1.74	-50.73
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994395	1	35	0.0	-48.79	296.41	-1.41	-50.20
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994396	0	40	-1.0	-49.76	327.18	-0.33	-50.09
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994396	1	41	0.0	-47.86	328.64	-0.02	-47.88
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994397	0	38	0.0	-44.02	317.29	0.76	-43.26
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250004994398	0	39	0.0	-69.04	321.78	-0.21	-69.25
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994399	0	40	-1.0	-52.69	333.27	-0.17	-52.86
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994399	1	41	0.0	-47.50	335.35	0.14	-47.36
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994400	0	38	0.0	-44.72	313.91	0.46	-44.26
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994401	0	38	0.0	-64.40	314.23	-0.70	-65.10
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994402	0	38	0.0	-45.89	312.58	-0.56	-46.45
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994403	0	38	0.0	-46.01	312.97	-0.54	-46.55
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=C1	REAL250004994404	0	38	-1.0	-51.11	317.63	-0.36	-51.47
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250004994404	1	39	0.0	-52.17	319.05	-0.09	-52.26
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994405	0	41	0.0	-67.47	335.29	0.12	-67.35
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=C1	REAL250004994406	0	41	0.0	-62.56	328.89	-0.21	-62.77
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994407	0	37	-1.0	-49.24	312.73	-0.93	-50.17
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994407	1	38	0.0	-47.13	313.86	-0.62	-47.75
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250004994408	0	39	0.0	-52.15	320.76	0.28	-51.87
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994409	0	37	0.0	-45.95	323.44	1.27	-44.68
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994409	1	36	-1.0	-52.39	320.06	-0.12	-52.51
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994410	0	41	0.0	-42.87	335.59	1.28	-41.59
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994411	0	41	0.0	-59.34	335.98	1.17	-58.17
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994412	0	41	0.0	-45.78	329.16	1.13	-44.65
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250004994413	0	39	0.0	-67.68	321.21	-0.24	-67.92
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=C1	REAL250004994414	0	41	0.0	-65.47	329.11	-0.12	-65.59
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=C1	REAL250004994415	0	38	-1.0	-53.59	323.31	-0.19	-53.78
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250004994415	1	39	0.0	-47.67	325.56	0.28	-47.39
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994416	0	41	0.0	-71.14	335.51	-0.08	-71.22
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994417	0	38	0.0	-44.65	312.91	0.44	-44.21
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(N(C)C)C=C2)CC1	REAL250004994418	0	39	0.0	-49.90	323.24	1.35	-48.55
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250004994419	0	37	0.0	-67.77	313.03	0.52	-67.25
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994420	0	38	-1.0	-52.24	323.60	-0.44	-52.68
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994420	1	39	0.0	-47.24	328.09	-0.06	-47.30
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994421	0	41	0.0	-56.06	340.25	1.34	-54.72
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994422	0	35	-1.0	-54.93	304.84	-0.29	-55.22
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994423	0	35	-1.0	-53.27	305.11	-0.31	-53.58
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994424	0	41	0.0	-45.02	332.44	0.28	-44.74
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994425	0	41	0.0	-45.02	331.43	0.26	-44.76
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=C1	REAL250004994426	0	34	-1.0	-45.86	299.59	-1.59	-47.45
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994427	0	40	-1.0	-49.27	334.20	-0.15	-49.42
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(N(C)C)C=C1	REAL250004994427	1	41	0.0	-47.63	336.35	0.16	-47.47
CN(C)C1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250004994428	0	36	0.0	-66.00	306.17	-0.65	-66.65
CC1CC2=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CC=C2O1	REAL250004994429	0	38	0.0	-66.68	322.89	-0.40	-67.08
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994430	0	34	-1.0	-48.66	297.35	-1.48	-50.14
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994430	1	35	0.0	-46.91	300.95	-1.22	-48.13
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994431	0	37	-1.0	-49.26	316.33	-0.74	-50.00
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994431	1	38	0.0	-45.56	319.27	-0.44	-46.00
CC1CC2=CC(S(=O)(=O)[N-]C(=O)CON)=CC=C2O1	REAL250004994432	0	32	-1.0	-50.13	290.17	-0.78	-50.91
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994433	0	35	0.0	-43.93	301.58	0.14	-43.79
CC1CC2=CC(S(=O)(=O)[N-]C(=O)C3(N)CC3)=CC=C2O1	REAL250004994434	0	35	-1.0	-47.88	307.16	-0.65	-48.53
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994435	0	38	0.0	-56.05	323.13	0.68	-55.37
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994436	0	38	0.0	-44.27	318.54	-0.33	-44.60
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994437	0	34	-1.0	-49.26	297.51	-1.57	-50.83
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994437	1	35	0.0	-47.35	300.82	-1.25	-48.60
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994438	0	38	0.0	-43.04	318.47	0.65	-42.39
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994439	0	34	-1.0	-48.92	297.21	-1.52	-50.44
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994439	1	35	0.0	-47.06	300.43	-1.18	-48.24
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994440	0	38	0.0	-42.29	323.26	0.99	-41.30
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994441	0	38	0.0	-42.77	318.46	0.65	-42.12
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994442	0	38	0.0	-62.04	318.78	-0.51	-62.55
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994443	0	38	0.0	-44.39	318.41	-0.36	-44.75
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994444	0	38	0.0	-44.62	318.41	-0.36	-44.98
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994445	0	37	-1.0	-46.34	318.14	-0.74	-47.08
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994445	1	38	0.0	-45.62	319.41	-0.41	-46.03
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OC(C)CC2=C1	REAL250004994446	0	38	0.0	-43.06	318.32	0.61	-42.45
CC1CC2=CC(S(=O)(=O)[N-]C(=O)[C@@H]3C[C@H]3[NH3+])=CC=C2O1	REAL250004994447	0	36	0.0	-64.18	311.62	-0.44	-64.62
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)N=C1C	REAL250004994448	0	38	0.0	-52.91	322.79	0.47	-52.44
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])N=C1C	REAL250004994449	0	39	0.0	-77.71	325.08	-0.54	-78.25
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)N=C1C	REAL250004994450	0	37	0.0	-58.07	319.40	-0.70	-58.77
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])N=C1C	REAL250004994451	0	39	0.0	-52.17	323.46	-0.61	-52.78
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)N=C1C	REAL250004994452	0	38	0.0	-88.47	327.19	-0.17	-88.64
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])N=C1C	REAL250004994453	0	37	0.0	-67.45	316.33	-0.56	-68.01
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)N=C1C	REAL250004994454	0	38	0.0	-54.04	318.09	0.65	-53.39
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)N=C1C	REAL250004994455	0	38	0.0	-49.38	315.16	0.74	-48.64
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)N=C1C	REAL250004994456	0	37	0.0	-49.13	312.27	0.22	-48.91
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])N=C1C	REAL250004994457	0	36	0.0	-75.74	311.40	-1.20	-76.94
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)N)N=C1C	REAL250004994458	0	32	-1.0	-55.15	286.16	-2.34	-57.49
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])N=C1C	REAL250004994458	1	33	0.0	-54.92	289.09	-1.95	-56.87
CCN1C=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)N=C1C	REAL250004994459	0	38	-1.0	-59.83	319.67	-0.92	-60.75
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)N=C1C	REAL250004994459	1	39	0.0	-53.16	324.03	-0.27	-53.43
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])N=C1C	REAL250004994460	0	39	0.0	-81.16	332.90	-0.40	-81.56
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994461	0	35	-1.0	-55.70	306.76	-1.52	-57.22
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994461	1	36	0.0	-54.16	307.89	-1.20	-55.36
CCN1C=C(S(=O)(=O)[N-]C(=O)CON)N=C1C	REAL250004994462	0	30	-1.0	-59.48	278.69	-1.58	-61.06
CCN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]C)N=C1C	REAL250004994463	0	33	0.0	-51.92	290.10	-0.66	-52.58
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)N=C1C	REAL250004994464	0	33	-1.0	-56.34	296.01	-1.42	-57.76
CCN1C=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C)N=C1C	REAL250004994465	0	36	0.0	-64.88	311.64	-0.11	-64.99
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)N=C1C	REAL250004994466	0	38	0.0	-47.86	321.53	0.94	-46.92
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])N=C1C	REAL250004994467	0	36	0.0	-53.12	307.06	-1.13	-54.25
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)N=C1C	REAL250004994468	0	37	0.0	-64.70	312.16	0.03	-64.67
CCN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)N=C1C	REAL250004994469	0	39	0.0	-48.46	328.94	0.71	-47.75
CCN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)N=C1C	REAL250004994470	0	37	0.0	-48.71	321.74	0.91	-47.80
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)N=C1C	REAL250004994471	0	32	-1.0	-58.43	285.84	-2.28	-60.71
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])N=C1C	REAL250004994471	1	33	0.0	-54.92	289.09	-1.95	-56.87
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)N=C1C	REAL250004994472	0	36	0.0	-49.36	307.14	-0.15	-49.51
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)N=C1C	REAL250004994473	0	38	-1.0	-59.50	320.25	-0.92	-60.42
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)N=C1C	REAL250004994473	1	39	0.0	-53.39	324.01	-0.27	-53.66
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)N=C1C	REAL250004994474	0	37	0.0	-52.33	313.22	0.18	-52.15
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)N=C1C	REAL250004994475	0	32	-1.0	-58.41	285.84	-2.27	-60.68
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])N=C1C	REAL250004994475	1	33	0.0	-53.15	289.25	-1.96	-55.11
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)N=C1C	REAL250004994476	0	38	-1.0	-59.84	319.67	-0.92	-60.76
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)N=C1C	REAL250004994476	1	39	0.0	-55.18	322.70	-0.61	-55.79
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)N=C1C	REAL250004994477	0	38	0.0	-79.81	324.74	0.82	-78.99
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994478	0	36	0.0	-50.41	311.77	0.19	-50.22
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)N=C1C	REAL250004994479	0	37	0.0	-76.77	316.20	-0.78	-77.55
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994480	0	38	-1.0	-59.12	326.33	-0.77	-59.89
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994480	1	39	0.0	-53.34	329.42	-0.44	-53.78
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)N=C1C	REAL250004994481	0	36	0.0	-51.03	306.98	-0.15	-51.18
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])N=C1C	REAL250004994482	0	36	0.0	-71.04	307.29	-1.30	-72.34
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])N=C1C	REAL250004994483	0	36	0.0	-53.34	307.03	-1.13	-54.47
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])N=C1C	REAL250004994484	0	36	0.0	-51.92	307.04	-1.12	-53.04
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)N=C1C	REAL250004994485	0	36	-1.0	-59.76	310.28	-0.91	-60.67
CCN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)N=C1C	REAL250004994485	1	37	0.0	-57.30	313.65	-0.64	-57.94
CCN1C=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])N=C1C	REAL250004994486	0	37	0.0	-71.96	323.70	-1.51	-73.47
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])N=C1C	REAL250004994487	0	39	0.0	-74.36	329.37	-0.46	-74.82
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])N=C1C	REAL250004994488	0	39	0.0	-51.26	322.26	-0.51	-51.77
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994489	0	35	-1.0	-55.15	306.95	-1.52	-56.67
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994489	1	36	0.0	-52.05	308.09	-1.21	-53.26
CCN1C=C(S(=O)(=O)[N-]C(=O)C(N)COC)N=C1C	REAL250004994490	0	36	-1.0	-56.98	319.25	-3.21	-60.19
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)N=C1C	REAL250004994491	0	37	0.0	-64.48	314.71	-0.26	-64.74
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)N=C1C	REAL250004994492	0	37	0.0	-69.98	322.27	-1.77	-71.75
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994493	0	35	0.0	-52.20	317.53	0.69	-51.51
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994493	1	34	-1.0	-58.96	314.55	-0.70	-59.66
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994494	0	39	0.0	-49.19	328.66	0.69	-48.50
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C)N=C1C	REAL250004994495	0	39	0.0	-66.03	329.03	0.57	-65.46
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994496	0	39	0.0	-52.41	323.24	0.55	-51.86
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)N=C1C	REAL250004994497	0	37	0.0	-75.16	315.69	-0.81	-75.97
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])N=C1C	REAL250004994498	0	39	0.0	-72.28	323.59	-0.69	-72.97
CCN1C=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)N=C1C	REAL250004994499	0	36	-1.0	-56.50	313.86	-0.57	-57.07
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)N=C1C	REAL250004994499	1	37	0.0	-53.56	318.59	-0.33	-53.89
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])N=C1C	REAL250004994500	0	39	0.0	-77.83	328.57	-0.68	-78.51
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)N=C1C	REAL250004994501	0	36	0.0	-51.11	306.95	-0.16	-51.27
CCN1C=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)N=C1C	REAL250004994502	0	37	0.0	-55.41	317.75	0.77	-54.64
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)N=C1C	REAL250004994503	0	35	0.0	-74.45	307.11	-0.08	-74.53
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)N=C1C	REAL250004994504	0	38	0.0	-73.35	322.28	0.86	-72.49
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994505	0	36	-1.0	-58.70	319.10	-1.02	-59.72
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994505	1	37	0.0	-50.65	322.24	-0.69	-51.34
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)N=C1C	REAL250004994506	0	36	-1.0	-63.31	313.94	-4.71	-68.02
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)N=C1C	REAL250004994507	0	36	-1.0	-63.31	313.94	-4.71	-68.02
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994508	0	39	0.0	-62.46	333.33	0.74	-61.72
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)N=C1C	REAL250004994509	0	37	-1.0	-56.83	320.60	-0.47	-57.30
CCN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)N=C1C	REAL250004994509	1	38	0.0	-55.19	323.92	-0.21	-55.40
CCN1C=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])N=C1C	REAL250004994510	0	36	0.0	-74.66	317.87	-1.16	-75.82
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)N=C1C	REAL250004994511	0	33	-1.0	-61.10	298.87	-0.87	-61.97
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)N=C1C	REAL250004994512	0	38	0.0	-78.91	328.48	-0.07	-78.98
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)N=C1C	REAL250004994513	0	33	-1.0	-59.62	299.56	-0.87	-60.49
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCON)N=C1C	REAL250004994514	0	36	-1.0	-59.85	321.14	-1.16	-61.01
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)COC)N=C1C	REAL250004994515	0	36	-1.0	-54.61	319.73	-3.29	-57.90
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)N=C1C	REAL250004994516	0	36	-1.0	-61.60	315.05	-0.14	-61.74
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994517	0	39	0.0	-52.41	325.49	-0.32	-52.73
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994518	0	39	0.0	-50.84	325.49	-0.32	-51.16
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)N=C1C	REAL250004994519	0	32	-1.0	-54.33	292.11	-2.20	-56.53
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994520	0	38	-1.0	-59.32	326.30	-0.76	-60.08
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)C(C)=N1	REAL250004994520	1	39	0.0	-53.63	329.39	-0.43	-54.06
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])N=C1C	REAL250004994521	0	34	0.0	-73.03	300.23	-1.24	-74.27
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)N=C1C	REAL250004994522	0	38	0.0	-85.26	327.31	-0.06	-85.32
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)N=C1C	REAL250004994523	0	38	0.0	-68.01	322.55	0.64	-67.37
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004994524	0	42	0.0	-68.36	338.51	2.75	-65.61
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)N	REAL250004994525	0	38	-1.0	-51.61	313.44	1.61	-50.00
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004994525	1	39	0.0	-47.62	315.16	1.94	-45.68
CC[C@H](N)C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994526	0	41	-1.0	-52.15	332.00	2.40	-49.75
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994526	1	42	0.0	-46.26	335.19	2.74	-43.52
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CON	REAL250004994527	0	36	-1.0	-53.67	305.85	2.22	-51.45
C[NH2+]CC(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994528	0	39	0.0	-45.11	317.21	3.28	-41.83
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004994529	0	39	-1.0	-52.13	322.58	2.52	-49.61
C[NH2+]CCC(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994530	0	42	0.0	-57.88	338.76	3.83	-54.05
CC([NH3+])CC(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994531	0	42	0.0	-44.52	334.21	2.76	-41.76
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004994532	0	38	-1.0	-51.53	312.97	1.65	-49.88
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004994532	1	39	0.0	-47.98	316.57	1.92	-46.06
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994533	0	42	0.0	-44.03	333.28	3.76	-40.27
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004994534	0	38	-1.0	-48.29	313.44	1.61	-46.68
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004994534	1	39	0.0	-47.69	316.57	2.00	-45.69
CC[NH2+]CC(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994535	0	42	0.0	-43.78	338.89	4.13	-39.65
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994536	0	42	0.0	-43.95	333.06	3.73	-40.22
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004994537	0	42	0.0	-63.54	333.88	2.60	-60.94
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004994538	0	42	0.0	-44.44	334.34	2.78	-41.66
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004994539	0	42	0.0	-44.65	334.38	2.78	-41.87
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994540	0	41	-1.0	-52.09	332.00	2.40	-49.69
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994540	1	42	0.0	-46.47	335.32	2.75	-43.72
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C(C1=CC=CC=C1)C(C)C	REAL250004994541	0	42	0.0	-43.85	334.25	3.79	-40.06
CC(C)C(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004994542	0	40	0.0	-65.30	327.36	2.70	-62.60
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994543	0	36	0.0	-72.03	309.09	-3.98	-76.01
CC(N)C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994544	0	32	-1.0	-53.29	283.85	-5.12	-58.41
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994545	0	35	-1.0	-50.28	304.78	-4.33	-54.61
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994545	1	36	0.0	-51.70	305.89	-4.01	-55.71
NOCC(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994546	0	30	-1.0	-55.47	276.38	-4.49	-59.96
C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994547	0	33	0.0	-50.38	287.78	-3.45	-53.83
NC1(C(=O)[N-]S(=O)(=O)C2CCS(=O)(=O)CC2)CC1	REAL250004994548	0	33	-1.0	-53.69	293.09	-4.19	-57.88
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994549	0	36	0.0	-62.22	309.34	-2.89	-65.11
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994550	0	36	0.0	-49.07	304.75	-3.95	-53.02
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994551	0	32	-1.0	-50.14	284.13	-5.15	-55.29
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994552	0	36	0.0	-49.13	304.66	-2.93	-52.06
C[C@H](N)C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994553	0	32	-1.0	-50.12	283.84	-5.12	-55.24
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994554	0	36	0.0	-49.04	309.46	-2.60	-51.64
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994555	0	36	0.0	-49.14	304.67	-2.93	-52.07
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994556	0	36	0.0	-67.63	304.99	-4.09	-71.72
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994557	0	36	0.0	-49.09	304.75	-3.95	-53.04
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994558	0	36	0.0	-49.61	304.75	-3.95	-53.56
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994559	0	35	-1.0	-53.75	302.80	-4.34	-58.09
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994559	1	36	0.0	-51.73	305.61	-3.99	-55.72
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994560	0	36	0.0	-49.14	304.95	-2.96	-52.10
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	REAL250004994561	0	34	0.0	-69.59	298.19	-4.05	-73.64
CNC(=O)C1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)N)C=C1	REAL250004994562	0	36	-1.0	-53.43	320.41	-2.63	-56.06
CNC(=O)C1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250004994562	1	37	0.0	-51.72	323.33	-2.24	-53.96
CNC(=O)C1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C)C=C1	REAL250004994563	0	37	0.0	-49.10	324.34	-0.96	-50.06
CNC(=O)C1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1	REAL250004994564	0	36	-1.0	-50.01	320.40	-2.63	-52.64
CNC(=O)C1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250004994564	1	37	0.0	-51.79	323.33	-2.24	-54.03
CNC(=O)C1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1	REAL250004994565	0	36	-1.0	-53.43	320.41	-2.63	-56.06
CNC(=O)C1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250004994565	1	37	0.0	-51.75	323.33	-2.24	-53.99
CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C(F)=C1	REAL250004994566	0	29	-1.0	-43.47	286.53	-0.34	-43.81
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C(F)=C1	REAL250004994566	1	30	0.0	-45.60	289.45	0.05	-45.55
NOCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C(F)=C1	REAL250004994567	0	27	-1.0	-48.56	279.06	0.29	-48.27
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C(F)=C1	REAL250004994568	0	30	0.0	-43.02	290.46	1.32	-41.70
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C(F)=C1	REAL250004994569	0	29	-1.0	-43.46	286.53	-0.34	-43.80
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C(F)=C1	REAL250004994569	1	30	0.0	-45.66	289.45	0.05	-45.61
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C(F)=C1	REAL250004994570	0	29	-1.0	-43.43	286.53	-0.34	-43.77
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C(F)=C1	REAL250004994570	1	30	0.0	-45.78	289.84	-0.02	-45.80
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C(C)=C1	REAL250004994571	0	42	0.0	-69.74	340.06	2.07	-67.67
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C(C)=C1	REAL250004994572	0	40	0.0	-50.25	333.06	2.03	-48.22
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C(C)=C1	REAL250004994573	0	42	0.0	-62.85	335.34	1.82	-61.03
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C(C)=C1	REAL250004994574	0	40	0.0	-58.85	329.84	2.12	-56.73
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C(C)=C1	REAL250004994575	0	40	0.0	-43.09	327.07	2.88	-40.21
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC[NH3+])C(C)=C1	REAL250004994576	0	39	0.0	-67.80	326.38	1.46	-66.34
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)N)C(C)=C1	REAL250004994577	0	35	-1.0	-50.60	301.14	0.32	-50.28
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])C(C)=C1	REAL250004994577	1	36	0.0	-47.11	304.06	0.71	-46.40
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(N)C(C)C)C(C)=C1	REAL250004994578	0	41	-1.0	-50.93	335.92	2.07	-48.86
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C(C)=C1	REAL250004994578	1	42	0.0	-46.64	338.11	2.06	-44.58
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])C(C)=C1	REAL250004994579	0	42	0.0	-73.23	347.88	2.25	-70.98
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994580	0	38	-1.0	-51.02	318.36	1.19	-49.83
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994580	1	39	0.0	-45.88	321.44	1.53	-44.35
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CON)C(C)=C1	REAL250004994581	0	33	-1.0	-52.16	293.67	0.95	-51.21
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994582	0	36	0.0	-44.50	305.06	1.99	-42.51
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(N)CC2)C(C)=C1	REAL250004994583	0	36	-1.0	-51.14	310.40	1.25	-49.89
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994584	0	39	0.0	-57.06	326.62	2.54	-54.52
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])C(C)=C1	REAL250004994585	0	39	0.0	-44.40	322.04	1.49	-42.91
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C(C)=C1	REAL250004994586	0	40	0.0	-56.37	327.10	2.69	-53.68
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C(C)=C1	REAL250004994587	0	42	0.0	-41.11	343.92	3.34	-37.77
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C(C)=C1	REAL250004994588	0	40	0.0	-41.05	336.75	3.55	-37.50
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)N)C(C)=C1	REAL250004994589	0	35	-1.0	-50.64	299.68	0.38	-50.26
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C(C)=C1	REAL250004994589	1	36	0.0	-47.17	302.56	0.79	-46.38
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994590	0	39	0.0	-43.39	320.50	2.58	-40.81
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C(C)=C1	REAL250004994591	0	41	-1.0	-47.56	336.39	2.17	-45.39
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C(C)=C1	REAL250004994591	1	42	0.0	-45.98	337.56	2.47	-43.51
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C(C)=C1	REAL250004994592	0	40	0.0	-42.99	327.81	2.90	-40.09
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)N)C(C)=C1	REAL250004994593	0	35	-1.0	-50.37	299.34	0.46	-49.91
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C(C)=C1	REAL250004994593	1	36	0.0	-47.17	302.61	0.78	-46.39
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C(C)=C1	REAL250004994594	0	41	-1.0	-51.05	334.47	2.13	-48.92
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C(C)=C1	REAL250004994594	1	42	0.0	-46.21	337.56	2.46	-43.75
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994595	0	39	0.0	-43.07	326.75	2.84	-40.23
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C(C)=C1	REAL250004994596	0	40	0.0	-67.83	329.77	1.94	-65.89
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994597	0	41	-1.0	-51.03	341.32	1.89	-49.14
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994597	1	42	0.0	-46.14	344.40	2.22	-43.92
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994598	0	39	0.0	-43.36	321.96	2.51	-40.85
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])C(C)=C1	REAL250004994599	0	39	0.0	-62.82	322.28	1.35	-61.47
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C(C)=C1	REAL250004994600	0	39	0.0	-44.12	322.04	1.49	-42.63
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C(C)=C1	REAL250004994601	0	39	0.0	-44.38	322.04	1.49	-42.89
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(N)CCC2)C(C)=C1	REAL250004994602	0	39	-1.0	-49.59	326.56	1.72	-47.87
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C(C)=C1	REAL250004994602	1	40	0.0	-52.09	327.12	2.07	-50.02
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C(C)=C1	REAL250004994603	0	42	0.0	-66.35	344.36	2.19	-64.16
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C(C)=C1	REAL250004994604	0	42	0.0	-42.08	337.31	2.07	-40.01
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994605	0	38	-1.0	-51.03	318.35	1.20	-49.83
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994605	1	39	0.0	-45.77	321.44	1.54	-44.23
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C(C)=C1	REAL250004994606	0	40	0.0	-56.34	328.14	2.46	-53.88
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994607	0	38	0.0	-45.02	332.50	3.33	-41.69
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994607	1	37	-1.0	-51.11	329.52	1.96	-49.15
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994608	0	42	0.0	-41.75	343.65	3.35	-38.40
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994609	0	42	0.0	-57.92	344.03	3.23	-54.69
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994610	0	42	0.0	-44.51	338.20	3.21	-41.30
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C(C)=C1	REAL250004994611	0	40	0.0	-66.26	329.23	1.93	-64.33
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C(C)=C1	REAL250004994612	0	42	0.0	-63.90	338.57	1.98	-61.92
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(N)C2CC2)C(C)=C1	REAL250004994613	0	39	-1.0	-51.96	329.90	1.93	-50.03
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C(C)=C1	REAL250004994613	1	40	0.0	-49.01	328.95	2.26	-46.75
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C(C)=C1	REAL250004994614	0	42	0.0	-69.50	343.56	1.97	-67.53
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994615	0	39	0.0	-43.38	320.50	2.59	-40.79
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=C(C)C=C2C)CC1	REAL250004994616	0	40	0.0	-50.79	332.71	3.44	-47.35
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C(C)=C1	REAL250004994617	0	38	0.0	-67.43	322.09	2.60	-64.83
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994618	0	39	-1.0	-47.30	335.05	1.67	-45.63
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994618	1	40	0.0	-43.58	337.22	1.97	-41.61
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994619	0	42	0.0	-54.70	348.30	3.39	-51.31
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)ON)C(C)=C1	REAL250004994620	0	36	-1.0	-52.25	313.07	1.72	-50.53
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)ON)C(C)=C1	REAL250004994621	0	36	-1.0	-52.26	313.12	1.71	-50.55
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994622	0	42	0.0	-43.30	340.48	2.29	-41.01
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994623	0	42	0.0	-43.51	340.50	2.29	-41.22
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)CF)C(C)=C1	REAL250004994624	0	35	-1.0	-44.32	306.12	0.53	-43.79
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994625	0	41	-1.0	-51.12	339.85	1.96	-49.16
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1C	REAL250004994625	1	42	0.0	-46.17	342.94	2.30	-43.87
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(C)=C1	REAL250004994626	0	37	0.0	-64.72	313.78	1.49	-63.23
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250004994627	0	38	0.0	-51.70	326.81	0.01	-51.69
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250004994628	0	38	0.0	-60.76	323.57	0.11	-60.65
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004994629	0	38	0.0	-45.02	320.09	0.98	-44.04
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004994630	0	37	0.0	-69.66	318.68	-0.47	-70.13
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250004994631	0	33	-1.0	-52.15	293.14	-1.54	-53.69
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004994631	1	34	0.0	-49.53	296.75	-1.29	-50.82
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994632	0	36	-1.0	-49.32	314.07	-0.79	-50.11
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994632	1	37	0.0	-47.68	315.20	-0.48	-48.16
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CON)=C1	REAL250004994633	0	31	-1.0	-53.96	285.97	-0.98	-54.94
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994634	0	34	0.0	-46.51	297.37	0.06	-46.45
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250004994635	0	34	-1.0	-51.21	303.08	-0.69	-51.90
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994636	0	37	0.0	-59.01	318.93	0.61	-58.40
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004994637	0	37	0.0	-46.51	314.34	-0.44	-46.95
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004994638	0	38	0.0	-58.38	319.40	0.76	-57.62
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004994639	0	38	0.0	-43.01	329.04	1.62	-41.39
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250004994640	0	33	-1.0	-52.22	293.15	-1.54	-53.76
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004994640	1	34	0.0	-49.53	296.75	-1.29	-50.82
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994641	0	37	0.0	-45.39	314.26	0.59	-44.80
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004994642	0	38	0.0	-46.65	319.80	0.92	-45.73
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250004994643	0	33	-1.0	-52.15	293.15	-1.54	-53.69
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004994643	1	34	0.0	-49.12	296.36	-1.22	-50.34
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994644	0	37	0.0	-45.00	319.05	0.91	-44.09
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250004994645	0	38	0.0	-69.79	323.49	-0.06	-69.85
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994646	0	37	0.0	-45.40	314.26	0.59	-44.81
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004994647	0	37	0.0	-64.84	314.57	-0.58	-65.42
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004994648	0	37	0.0	-45.98	314.34	-0.44	-46.42
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004994649	0	37	0.0	-46.51	314.34	-0.44	-46.95
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250004994650	0	37	-1.0	-51.43	318.97	-0.22	-51.65
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250004994650	1	38	0.0	-54.07	320.92	0.06	-54.01
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994651	0	36	-1.0	-52.65	312.11	-0.81	-53.46
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994651	1	37	0.0	-47.98	315.20	-0.48	-48.46
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250004994652	0	38	0.0	-58.36	321.94	0.46	-57.90
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994653	0	36	0.0	-47.07	324.81	1.40	-45.67
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994653	1	35	-1.0	-52.95	321.82	0.03	-52.92
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250004994654	0	38	0.0	-68.54	322.93	-0.09	-68.63
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1	REAL250004994655	0	37	-1.0	-53.41	319.57	0.13	-53.28
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250004994655	1	38	0.0	-51.12	322.75	0.25	-50.87
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994656	0	37	0.0	-45.42	314.25	0.59	-44.83
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(OC)=C2)CC1	REAL250004994657	0	38	0.0	-52.90	327.17	1.07	-51.83
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250004994658	0	36	0.0	-69.49	314.39	0.67	-68.82
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994659	0	37	-1.0	-49.15	327.38	-0.26	-49.41
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(OC)=C1	REAL250004994659	1	38	0.0	-45.50	329.51	0.04	-45.46
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1	REAL250004994660	0	34	-1.0	-53.99	306.87	-0.28	-54.27
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1	REAL250004994661	0	34	-1.0	-55.45	306.17	-0.27	-55.72
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250004994662	0	33	-1.0	-48.32	299.38	-1.48	-49.80
COC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004994663	0	35	0.0	-66.67	307.54	-0.51	-67.18
CC(N)C(=O)[N-]S(=O)(=O)C(C)C1=CC=C(F)C=C1F	REAL250004994664	0	32	-1.0	-42.23	289.28	0.02	-42.21
CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)C1=CC=C(F)C=C1F	REAL250004994664	1	33	0.0	-43.50	292.20	0.41	-43.09
CC(C1=CC=C(F)C=C1F)S(=O)(=O)[N-]C(=O)CON	REAL250004994665	0	30	-1.0	-47.22	281.81	0.65	-46.57
C[NH2+]CC(=O)[N-]S(=O)(=O)C(C)C1=CC=C(F)C=C1F	REAL250004994666	0	33	0.0	-40.86	293.21	1.69	-39.17
CC(C1=CC=C(F)C=C1F)S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004994667	0	32	-1.0	-45.42	288.99	0.09	-45.33
CC(C1=CC=C(F)C=C1F)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004994667	1	33	0.0	-43.66	292.59	0.36	-43.30
CC(C1=CC=C(F)C=C1F)S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004994668	0	32	-1.0	-42.24	289.28	0.03	-42.21
CC(C1=CC=C(F)C=C1F)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004994668	1	33	0.0	-43.96	292.60	0.36	-43.60
CC(N)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(Cl)=C1	REAL250004994669	0	32	-1.0	-48.03	295.55	0.38	-47.65
CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(Cl)=C1	REAL250004994669	1	33	0.0	-45.70	298.77	0.71	-44.99
CC(C1=CC=CC(Cl)=C1)S(=O)(=O)[N-]C(=O)CON	REAL250004994670	0	30	-1.0	-49.99	288.37	0.96	-49.03
C[NH2+]CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(Cl)=C1	REAL250004994671	0	33	0.0	-43.02	299.78	1.99	-41.03
CC(C1=CC=CC(Cl)=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004994672	0	32	-1.0	-44.95	295.85	0.33	-44.62
CC(C1=CC=CC(Cl)=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004994672	1	33	0.0	-46.16	299.16	0.65	-45.51
CC(C1=CC=CC(Cl)=C1)S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004994673	0	32	-1.0	-44.73	295.19	0.38	-44.35
CC(C1=CC=CC(Cl)=C1)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004994673	1	33	0.0	-45.84	299.17	0.65	-45.19
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004994674	0	36	0.0	-68.23	309.31	0.98	-67.25
CC(N)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994675	0	32	-1.0	-48.04	284.00	-0.13	-48.17
CC([NH3+])C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994675	1	33	0.0	-47.87	287.31	0.19	-47.68
CC[C@H](N)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994676	0	35	-1.0	-48.27	304.69	0.67	-47.60
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994676	1	36	0.0	-46.22	305.82	0.97	-45.25
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)CON	REAL250004994677	0	30	-1.0	-52.92	276.59	0.47	-52.45
C[NH2+]CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994678	0	33	0.0	-44.76	288.00	1.51	-43.25
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004994679	0	33	-1.0	-51.83	293.24	0.79	-51.04
C[NH2+]CCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994680	0	36	0.0	-57.48	309.56	2.06	-55.42
CC([NH3+])CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994681	0	36	0.0	-44.46	304.97	1.01	-43.45
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004994682	0	32	-1.0	-51.07	283.76	-0.10	-51.17
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004994682	1	33	0.0	-47.58	287.37	0.16	-47.42
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994683	0	36	0.0	-43.62	304.90	2.03	-41.59
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004994684	0	32	-1.0	-51.02	283.76	-0.10	-51.12
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004994684	1	33	0.0	-47.49	286.98	0.23	-47.26
CC[NH2+]CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994685	0	36	0.0	-43.36	309.69	2.36	-41.00
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994686	0	36	0.0	-43.63	304.81	2.06	-41.57
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994687	0	36	0.0	-63.07	305.14	0.89	-62.18
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004994688	0	36	0.0	-44.84	304.96	1.01	-43.83
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004994689	0	36	0.0	-43.99	303.78	1.13	-42.86
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994690	0	35	-1.0	-48.30	304.69	0.67	-47.63
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994690	1	36	0.0	-46.23	305.83	0.96	-45.27
C#CCNCC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994691	0	34	-1.0	-51.76	312.46	1.49	-50.27
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994691	1	35	0.0	-45.25	315.44	2.85	-42.40
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C(C)C1=CC=CC=C1F	REAL250004994692	0	36	0.0	-43.58	304.88	2.03	-41.55
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004994693	0	35	0.0	-67.62	305.05	2.10	-65.52
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004994694	0	33	-1.0	-52.93	297.50	1.16	-51.77
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004994695	0	33	-1.0	-54.34	296.80	1.18	-53.16
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004994696	0	32	-1.0	-46.88	290.00	-0.02	-46.90
CC(C1=CC=CC=C1F)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004994697	0	34	0.0	-64.48	296.98	1.07	-63.41
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994698	0	40	0.0	-71.03	322.00	2.30	-68.73
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)CC1	REAL250004994699	0	38	0.0	-51.00	315.72	2.25	-48.75
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994700	0	40	0.0	-44.84	316.79	2.28	-42.56
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994701	0	38	0.0	-59.53	312.71	2.35	-57.18
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1CCC[NH2+]1	REAL250004994702	0	38	0.0	-44.06	308.59	3.15	-40.91
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994703	0	37	0.0	-69.10	308.32	1.69	-67.41
CC(N)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994704	0	33	-1.0	-52.53	282.41	0.63	-51.90
CC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994704	1	34	0.0	-48.42	286.38	0.87	-47.55
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994705	0	39	-1.0	-50.19	318.94	1.99	-48.20
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994705	1	40	0.0	-47.55	320.04	2.29	-45.26
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994706	0	40	0.0	-74.86	329.82	2.48	-72.38
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994707	0	36	-1.0	-52.89	301.09	1.44	-51.45
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994707	1	37	0.0	-46.85	303.72	1.81	-45.04
NOCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994708	0	31	-1.0	-54.57	275.60	1.18	-53.39
C[NH2+]CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994709	0	34	0.0	-45.37	287.01	2.22	-43.15
NC1(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)CC1	REAL250004994710	0	34	-1.0	-51.11	292.21	1.51	-49.60
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994711	0	37	0.0	-58.30	308.56	2.77	-55.53
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994712	0	37	0.0	-45.15	303.97	1.72	-43.43
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1CC[NH2+]C1	REAL250004994713	0	38	0.0	-61.68	308.68	2.92	-58.76
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994714	0	40	0.0	-42.00	325.86	3.58	-38.42
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994715	0	38	0.0	-41.94	318.28	3.82	-38.12
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994716	0	33	-1.0	-52.55	282.42	0.63	-51.92
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994716	1	34	0.0	-48.09	283.61	0.95	-47.14
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994717	0	37	0.0	-44.21	303.23	2.81	-41.40
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994718	0	39	-1.0	-43.64	318.02	2.41	-41.23
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994718	1	40	0.0	-46.10	317.69	2.53	-43.57
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)[C@@H]1CCC[NH2+]1	REAL250004994719	0	38	0.0	-45.02	309.74	3.10	-41.92
C[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994720	0	33	-1.0	-49.09	282.41	0.63	-48.46
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994720	1	34	0.0	-48.39	285.26	1.00	-47.39
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994721	0	39	-1.0	-53.53	315.92	2.05	-51.48
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994721	1	40	0.0	-46.99	319.83	2.75	-44.24
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994722	0	37	0.0	-43.94	308.69	3.07	-40.87
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)C1	REAL250004994723	0	38	0.0	-68.93	312.04	2.24	-66.69
CCCC(N)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994724	0	39	-1.0	-49.84	325.20	2.15	-47.69
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994724	1	40	0.0	-47.31	326.33	2.45	-44.86
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994725	0	37	0.0	-44.24	303.08	2.71	-41.53
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994726	0	37	0.0	-63.85	303.40	1.54	-62.31
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994727	0	37	0.0	-45.07	303.57	1.76	-43.31
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994728	0	37	0.0	-44.98	303.32	1.81	-43.17
NC1(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)CCC1	REAL250004994729	0	37	-1.0	-51.42	308.43	1.99	-49.43
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)CCC1	REAL250004994729	1	38	0.0	-54.33	308.47	2.36	-51.97
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994730	0	38	0.0	-65.33	320.62	1.25	-64.08
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994731	0	40	0.0	-67.60	326.29	2.42	-65.18
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994732	0	40	0.0	-62.11	318.88	1.98	-60.13
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994733	0	36	-1.0	-52.89	301.09	1.44	-51.45
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994733	1	37	0.0	-46.59	304.17	1.76	-44.83
COCC(N)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994734	0	37	-1.0	-51.17	316.16	-0.33	-51.50
CC1(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)C[NH2+]C1	REAL250004994735	0	38	0.0	-51.74	311.19	2.73	-49.01
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994736	0	38	0.0	-65.33	318.59	1.06	-64.27
C#CCNCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994737	0	35	-1.0	-53.29	311.46	2.19	-51.10
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994737	1	36	0.0	-46.03	314.44	3.56	-42.47
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994738	0	40	0.0	-42.69	324.77	3.55	-39.14
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994739	0	40	0.0	-59.01	325.15	3.41	-55.60
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994740	0	40	0.0	-43.12	318.89	3.52	-39.60
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)C1	REAL250004994741	0	38	0.0	-67.05	311.44	2.20	-64.85
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994742	0	40	0.0	-64.87	319.69	2.18	-62.69
NC(C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1CC1	REAL250004994743	0	37	-1.0	-50.18	313.46	2.21	-47.97
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1CC1	REAL250004994743	1	38	0.0	-49.73	310.86	1.99	-47.74
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994744	0	40	0.0	-70.53	324.68	2.16	-68.37
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994745	0	37	0.0	-44.28	300.76	2.80	-41.48
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CCC3=CC=CC=C32)CC1	REAL250004994746	0	38	0.0	-52.04	317.59	3.12	-48.92
O=C([N-]S(=O)(=O)C1CCC2=CC=CC=C21)C1=CC[NH2+]C1	REAL250004994747	0	36	0.0	-68.83	303.39	2.90	-65.93
C=CCC(N)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994748	0	37	-1.0	-49.42	316.98	1.89	-47.53
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994748	1	38	0.0	-46.81	318.08	2.22	-44.59
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994749	0	37	-1.0	-57.18	310.19	-1.73	-58.91
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994750	0	37	-1.0	-57.18	310.19	-1.73	-58.91
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994751	0	40	0.0	-55.94	330.25	3.62	-52.32
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994752	0	34	-1.0	-55.60	295.16	1.96	-53.64
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994753	0	34	-1.0	-54.10	294.64	1.90	-52.20
NOCCCC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994754	0	37	-1.0	-54.37	318.05	1.73	-52.64
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994755	0	37	-1.0	-50.79	315.54	-0.26	-51.05
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994756	0	37	-1.0	-56.13	311.16	2.60	-53.53
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994757	0	40	0.0	-44.21	321.76	2.60	-41.61
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994758	0	40	0.0	-44.10	321.77	2.61	-41.49
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994759	0	33	-1.0	-45.99	288.89	0.77	-45.22
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994760	0	39	-1.0	-49.57	324.54	2.23	-47.34
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994760	1	40	0.0	-46.92	325.67	2.53	-44.39
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CCC2=CC=CC=C21	REAL250004994761	0	35	0.0	-65.75	296.76	1.69	-64.06
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004994762	0	42	0.0	-70.54	337.27	2.28	-68.26
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004994763	0	40	0.0	-51.51	331.86	2.08	-49.43
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004994764	0	42	0.0	-63.69	332.55	2.02	-61.67
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004994765	0	40	0.0	-59.26	328.99	2.23	-57.03
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004994766	0	40	0.0	-43.63	325.46	3.07	-40.56
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004994767	0	39	0.0	-68.57	323.59	1.67	-66.90
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)N	REAL250004994768	0	35	-1.0	-48.34	298.34	0.53	-47.81
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004994768	1	36	0.0	-47.58	301.27	0.91	-46.67
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004994769	0	41	-1.0	-48.62	335.09	2.30	-46.32
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004994769	1	42	0.0	-46.95	335.31	2.27	-44.68
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004994770	0	42	0.0	-74.17	345.09	2.46	-71.71
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](N)CC	REAL250004994771	0	38	-1.0	-48.75	319.49	1.32	-47.43
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250004994771	1	39	0.0	-46.42	320.62	1.63	-44.79
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CON	REAL250004994772	0	33	-1.0	-53.42	290.88	1.16	-52.26
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250004994773	0	36	0.0	-45.03	302.28	2.20	-42.83
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004994774	0	36	-1.0	-52.17	308.09	1.43	-50.74
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250004994775	0	39	0.0	-57.87	323.83	2.75	-55.12
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004994776	0	39	0.0	-44.59	319.25	1.70	-42.89
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004994777	0	40	0.0	-57.04	324.84	2.85	-54.19
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004994778	0	42	0.0	-41.67	341.13	3.55	-38.12
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004994779	0	40	0.0	-41.80	334.45	3.73	-38.07
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004994780	0	35	-1.0	-51.78	298.56	0.58	-51.20
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004994780	1	36	0.0	-48.05	302.16	0.83	-47.22
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250004994781	0	39	0.0	-44.06	319.67	2.69	-41.37
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004994782	0	41	-1.0	-53.04	332.78	1.92	-51.12
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004994782	1	42	0.0	-47.22	335.83	2.24	-44.98
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004994783	0	40	0.0	-44.84	325.95	3.00	-41.84
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004994784	0	35	-1.0	-48.50	298.85	0.50	-48.00
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004994784	1	36	0.0	-48.09	302.16	0.83	-47.26
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004994785	0	41	-1.0	-47.95	333.58	2.27	-45.68
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004994785	1	42	0.0	-46.74	336.72	2.57	-44.17
CC[NH2+]CC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994786	0	39	0.0	-43.66	323.97	3.05	-40.61
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004994787	0	40	0.0	-68.73	328.92	2.06	-66.67
CCCC(N)C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994788	0	41	-1.0	-48.83	340.47	2.13	-46.70
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994788	1	42	0.0	-46.82	341.61	2.43	-44.39
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250004994789	0	39	0.0	-43.87	319.16	2.71	-41.16
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004994790	0	39	0.0	-63.45	319.48	1.55	-61.90
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004994791	0	39	0.0	-44.76	319.75	1.67	-43.09
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004994792	0	39	0.0	-44.86	319.75	1.67	-43.19
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004994793	0	39	-1.0	-50.96	324.39	1.89	-49.07
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004994793	1	40	0.0	-54.54	325.83	2.13	-52.41
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004994794	0	42	0.0	-67.34	341.56	2.40	-64.94
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004994795	0	42	0.0	-42.89	334.37	2.26	-40.63
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H](N)CC	REAL250004994796	0	38	-1.0	-48.73	319.48	1.33	-47.40
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250004994796	1	39	0.0	-46.45	320.61	1.64	-44.81
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004994797	0	40	0.0	-57.00	327.36	2.56	-54.44
C#CCNCC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994798	0	37	-1.0	-52.26	326.73	2.17	-50.09
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994798	1	38	0.0	-45.62	329.71	3.54	-42.08
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994799	0	42	0.0	-42.30	340.84	3.55	-38.75
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250004994800	0	42	0.0	-58.61	341.23	3.43	-55.18
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994801	0	42	0.0	-43.54	337.97	3.40	-40.14
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004994802	0	40	0.0	-68.67	328.98	2.05	-66.62
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004994803	0	42	0.0	-64.55	335.78	2.18	-62.37
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004994804	0	39	-1.0	-52.90	324.99	2.25	-50.65
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004994804	1	40	0.0	-46.78	331.30	2.53	-44.25
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004994805	0	42	0.0	-70.19	340.76	2.17	-68.02
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250004994806	0	39	0.0	-43.97	319.67	2.69	-41.28
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250004994807	0	40	0.0	-51.20	326.54	3.55	-47.65
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004994808	0	38	0.0	-68.96	319.80	2.79	-66.17
C=CCC(N)C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994809	0	39	-1.0	-48.53	332.29	1.88	-46.65
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994809	1	40	0.0	-44.17	334.42	2.18	-41.99
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994810	0	42	0.0	-55.39	345.52	3.60	-51.79
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004994811	0	36	-1.0	-55.12	311.59	1.85	-53.27
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004994812	0	36	-1.0	-55.14	311.59	1.84	-53.30
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250004994813	0	42	0.0	-43.91	338.20	2.47	-41.44
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250004994814	0	42	0.0	-43.95	338.20	2.47	-41.48
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004994815	0	35	-1.0	-47.41	304.81	0.63	-46.78
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994816	0	41	-1.0	-48.91	340.98	2.10	-46.81
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(CC)C1=CC=CC=C1	REAL250004994816	1	42	0.0	-46.91	342.13	2.39	-44.52
CCC(C1=CC=CC=C1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004994817	0	37	0.0	-65.58	312.96	1.60	-63.98
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004994818	0	36	0.0	-65.21	311.38	0.86	-64.35
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C(C)N	REAL250004994819	0	32	-1.0	-43.86	286.10	-0.28	-44.14
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004994819	1	33	0.0	-45.41	289.03	0.11	-45.30
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994820	0	35	-1.0	-44.18	305.30	0.62	-43.56
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994820	1	36	0.0	-44.17	306.43	0.93	-43.24
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)CON	REAL250004994821	0	30	-1.0	-48.93	278.67	0.35	-48.58
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994822	0	33	0.0	-42.77	290.06	1.39	-41.38
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004994823	0	33	-1.0	-47.58	295.36	0.65	-46.93
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994824	0	36	0.0	-54.89	311.61	1.94	-52.95
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004994825	0	36	0.0	-42.40	307.03	0.89	-41.51
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004994826	0	32	-1.0	-47.15	284.39	-0.13	-47.28
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004994826	1	33	0.0	-45.66	287.98	0.12	-45.54
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994827	0	36	0.0	-41.67	305.50	1.97	-39.70
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004994828	0	32	-1.0	-47.24	284.68	-0.20	-47.44
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004994828	1	33	0.0	-45.78	287.99	0.11	-45.67
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994829	0	36	0.0	-41.37	311.74	2.24	-39.13
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994830	0	36	0.0	-41.61	306.93	1.91	-39.70
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004994831	0	36	0.0	-60.49	307.25	0.75	-59.74
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004994832	0	36	0.0	-42.18	307.03	0.89	-41.29
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004994833	0	36	0.0	-42.37	307.04	0.89	-41.48
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994834	0	35	-1.0	-47.55	303.35	0.60	-46.95
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994834	1	36	0.0	-44.08	306.43	0.93	-43.15
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994835	0	35	0.0	-43.46	317.49	2.73	-40.73
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994835	1	34	-1.0	-47.72	314.51	1.37	-46.35
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(F)C=C1C	REAL250004994836	0	36	0.0	-41.64	305.49	1.99	-39.65
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004994837	0	35	0.0	-65.44	307.06	2.01	-63.43
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004994838	0	33	-1.0	-49.03	298.11	1.13	-47.90
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004994839	0	33	-1.0	-49.06	298.11	1.13	-47.93
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004994840	0	32	-1.0	-43.26	290.57	-0.07	-43.33
CC1=CC(F)=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004994841	0	34	0.0	-62.44	298.78	0.89	-61.55
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994842	0	42	-1.0	-47.41	333.31	-0.79	-48.20
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994842	1	43	0.0	-45.60	334.37	-0.52	-46.12
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994843	0	42	-1.0	-50.73	331.26	-0.85	-51.58
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994843	1	43	0.0	-47.17	333.41	-0.27	-47.44
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994844	0	43	0.0	-43.33	334.81	-0.17	-43.50
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994845	0	41	0.0	-41.24	320.09	0.48	-40.76
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994846	0	43	0.0	-43.10	334.81	-0.17	-43.27
O=C([N-]S(=O)(=O)CC1CCCOC1)C12CC(C1)C[NH2+]2	REAL250004994847	0	39	0.0	-51.31	310.39	-0.07	-51.38
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994848	0	40	-1.0	-47.16	328.90	-0.75	-47.91
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994848	1	41	0.0	-46.97	330.03	-0.45	-47.42
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994849	0	41	0.0	-58.02	316.02	-0.01	-58.03
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994850	0	40	0.0	-69.59	312.88	-1.15	-70.74
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1	REAL250004994851	0	38	0.0	-49.85	307.33	-1.29	-51.14
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994852	0	40	0.0	-42.31	307.90	-1.11	-43.42
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2CCCOC2)C1	REAL250004994853	0	39	0.0	-81.90	315.00	-0.72	-82.62
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994854	0	41	0.0	-47.05	321.87	-0.30	-47.35
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)C1	REAL250004994855	0	41	0.0	-61.43	325.08	0.41	-61.02
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994856	0	41	0.0	-70.61	325.42	-1.81	-72.42
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1	REAL250004994857	0	41	0.0	-62.96	326.37	-0.49	-63.45
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2CCCOC2)C1	REAL250004994858	0	41	0.0	-72.66	325.25	-0.57	-73.23
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994859	0	41	0.0	-41.22	315.91	-0.56	-41.78
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994860	0	38	0.0	-58.08	304.09	-1.19	-59.27
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004994861	0	39	0.0	-45.95	305.90	0.04	-45.91
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994862	0	39	0.0	-49.27	306.97	-1.43	-50.70
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004994863	0	39	0.0	-43.24	304.43	0.04	-43.20
O=C([N-]S(=O)(=O)CC1CCCOC1)C1CCC[NH2+]1	REAL250004994864	0	38	0.0	-43.23	299.86	-0.36	-43.59
O=C([N-]S(=O)(=O)CC1CCCOC1)C1CC[NH2+]CC1	REAL250004994865	0	41	0.0	-67.61	318.79	0.23	-67.38
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)=C1	REAL250004994866	0	37	-1.0	-56.70	310.99	0.36	-56.34
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCOC2)C=C1	REAL250004994867	0	37	-1.0	-57.27	310.87	0.38	-56.89
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994868	0	37	0.0	-67.64	299.21	-1.77	-69.41
O=C([N-]S(=O)(=O)CC1CCCOC1)C1CCC[NH2+]C1	REAL250004994869	0	41	0.0	-63.37	318.65	0.19	-63.18
CC(N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994870	0	33	-1.0	-50.10	273.67	-2.83	-52.93
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994870	1	34	0.0	-47.17	276.88	-2.51	-49.68
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994871	0	39	-1.0	-47.59	309.83	-1.46	-49.05
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994871	1	40	0.0	-46.65	310.52	-1.17	-47.82
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994872	0	42	-1.0	-47.46	333.28	-0.77	-48.23
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994872	1	43	0.0	-45.58	334.37	-0.52	-46.10
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994873	0	40	0.0	-73.14	320.70	-0.98	-74.12
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994874	0	37	-1.0	-51.69	307.88	-5.95	-57.64
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994875	0	36	-1.0	-50.46	292.64	-2.11	-52.57
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994875	1	37	0.0	-45.97	295.72	-1.77	-47.74
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994876	0	37	-1.0	-52.24	306.27	0.65	-51.59
NOCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994877	0	31	-1.0	-52.04	266.49	-2.28	-54.32
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994878	0	34	0.0	-44.56	277.89	-1.24	-45.80
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994879	0	42	-1.0	-47.44	325.22	-0.66	-48.10
NC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CCCC1	REAL250004994880	0	40	-1.0	-53.09	315.59	-0.90	-53.99
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CCCC1	REAL250004994880	1	41	0.0	-54.52	319.60	-0.71	-55.23
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994881	0	43	0.0	-75.11	342.20	-0.20	-75.31
NC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1	REAL250004994882	0	34	-1.0	-50.65	283.21	-1.99	-52.64
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994883	0	37	0.0	-57.11	299.45	-0.68	-57.79
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004994884	0	39	0.0	-44.07	309.89	0.29	-43.78
CC(N)(C(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CC1	REAL250004994885	0	40	-1.0	-52.22	318.07	-0.56	-52.78
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CC1	REAL250004994885	1	41	0.0	-52.03	320.28	-0.22	-52.25
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994886	0	37	0.0	-43.90	294.86	-1.74	-45.64
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994887	0	42	-1.0	-51.69	330.31	-0.77	-52.46
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994887	1	43	0.0	-50.54	332.40	-0.45	-50.99
O=C([N-]S(=O)(=O)CC1CCCOC1)C1CC[NH2+]C1	REAL250004994888	0	38	0.0	-58.84	300.46	-0.51	-59.35
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994889	0	38	0.0	-67.29	315.12	-4.70	-71.99
NCC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994889	1	37	-1.0	-47.72	311.82	-5.11	-52.83
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994890	0	41	0.0	-43.17	331.25	1.16	-42.01
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994891	0	41	0.0	-53.72	331.12	0.87	-52.85
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994892	0	40	0.0	-41.25	316.74	0.13	-41.12
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994893	0	43	0.0	-53.83	338.30	0.70	-53.13
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994894	0	38	0.0	-41.21	309.56	0.32	-40.89
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994895	0	33	-1.0	-49.96	273.66	-2.85	-52.81
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994895	1	34	0.0	-47.23	276.88	-2.52	-49.75
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@H]1CCCC[NH2+]1	REAL250004994896	0	41	0.0	-41.65	318.77	0.49	-41.16
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994897	0	37	0.0	-43.45	294.77	-0.72	-44.17
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994898	0	39	-1.0	-47.07	310.70	-1.14	-48.21
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994898	1	40	0.0	-46.01	311.83	-0.83	-46.84
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@@H]1CCC[NH2+]1	REAL250004994899	0	38	0.0	-44.19	301.09	-0.41	-44.60
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@@H]1CCCC[NH2+]1	REAL250004994900	0	41	0.0	-42.15	319.25	0.40	-41.75
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994901	0	33	-1.0	-50.14	273.67	-2.83	-52.97
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994901	1	34	0.0	-47.21	276.88	-2.51	-49.72
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994902	0	39	-1.0	-47.55	309.44	-1.47	-49.02
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994902	1	40	0.0	-46.50	310.52	-1.18	-47.68
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994903	0	42	-1.0	-50.52	326.74	-0.51	-51.03
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994903	1	43	0.0	-46.37	329.84	-0.20	-46.57
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004994904	0	39	0.0	-72.21	312.53	0.24	-71.97
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994905	0	41	0.0	-41.38	320.09	0.47	-40.91
O=C([N-]S(=O)(=O)CC1CCCOC1)C1C[NH2+]CCO1	REAL250004994906	0	39	0.0	-66.37	310.85	-1.08	-67.45
O=C([N-]S(=O)(=O)CC1CCCOC1)C1CNCCO1	REAL250004994906	1	38	-1.0	-53.46	307.67	-2.44	-55.90
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994907	0	37	0.0	-43.19	299.58	-0.39	-43.58
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCOC2)C1	REAL250004994908	0	38	0.0	-67.69	304.09	-1.36	-69.05
CCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994909	0	39	-1.0	-47.20	316.09	-1.31	-48.51
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994909	1	40	0.0	-46.28	317.22	-1.01	-47.29
O=C([N-]S(=O)(=O)CC1CCCOC1)C1CSCN1	REAL250004994910	0	35	-1.0	-49.13	299.10	-1.71	-50.84
O=C([N-]S(=O)(=O)CC1CCCOC1)C1CSC[NH2+]1	REAL250004994910	1	36	0.0	-44.15	300.39	-0.52	-44.67
COCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994911	0	40	-1.0	-51.52	326.31	-3.04	-54.56
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994911	1	41	0.0	-48.50	329.40	-2.71	-51.21
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994912	0	37	0.0	-43.44	294.78	-0.71	-44.15
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994913	0	42	-1.0	-50.57	335.63	-0.56	-51.13
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994913	1	43	0.0	-46.25	338.72	-0.23	-46.48
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994914	0	37	0.0	-62.75	295.10	-1.88	-64.63
CC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC[NH2+]C1	REAL250004994915	0	41	0.0	-57.48	319.33	-0.05	-57.53
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994916	0	37	0.0	-44.06	294.86	-1.74	-45.80
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994917	0	37	0.0	-43.89	294.86	-1.74	-45.63
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994918	0	43	0.0	-43.08	329.96	-0.42	-43.50
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCOC2)C=N1	REAL250004994919	0	36	-1.0	-53.89	305.85	-0.55	-54.44
NC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CCC1	REAL250004994920	0	37	-1.0	-49.33	299.49	-1.52	-50.85
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CCC1	REAL250004994920	1	38	0.0	-53.53	301.44	-1.24	-54.77
O=C([N-]S(=O)(=O)CC1CCCOC1)C1COCCN1	REAL250004994921	0	38	-1.0	-49.19	307.65	-3.24	-52.43
CC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CCC[NH2+]1	REAL250004994922	0	41	0.0	-48.61	319.23	0.22	-48.39
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@@H]1COCCN1	REAL250004994923	0	38	-1.0	-48.67	306.96	-3.29	-51.96
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994924	0	38	0.0	-63.80	311.51	-2.21	-66.01
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994925	0	43	0.0	-64.77	333.66	-0.56	-65.33
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994926	0	40	0.0	-66.73	317.18	-1.03	-67.76
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994927	0	40	0.0	-61.02	309.77	-1.48	-62.50
O=C([N-]S(=O)(=O)CC1CCCOC1)C1(F)CC[NH2+]C1	REAL250004994928	0	38	0.0	-56.70	306.07	-0.52	-57.22
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994929	0	36	-1.0	-50.48	292.63	-2.12	-52.60
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994929	1	37	0.0	-45.97	295.72	-1.78	-47.75
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CC1	REAL250004994930	0	41	0.0	-41.98	320.61	0.01	-41.97
COCC(N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994931	0	37	-1.0	-48.42	307.04	-3.78	-52.20
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994932	0	43	0.0	-70.26	324.15	-0.63	-70.89
CC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)C[NH2+]C1	REAL250004994933	0	38	0.0	-56.31	302.46	-0.85	-57.16
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994934	0	38	0.0	-65.55	310.03	-2.48	-68.03
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994935	0	36	0.0	-45.24	305.33	0.11	-45.13
C#CCNCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994935	1	35	-1.0	-50.84	302.35	-1.26	-52.10
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994936	0	43	0.0	-42.57	338.86	1.05	-41.52
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CCC1	REAL250004994937	0	41	0.0	-51.00	317.33	0.48	-50.52
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994938	0	40	0.0	-41.90	316.46	0.12	-41.78
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994939	0	43	0.0	-41.58	337.96	0.88	-40.70
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994940	0	41	0.0	-39.82	326.45	0.84	-38.98
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994941	0	41	0.0	-65.97	320.23	0.23	-65.74
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@@H]1C[NH2+]CCO1	REAL250004994942	0	39	0.0	-66.45	310.85	-1.07	-67.52
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@@H]1CNCCO1	REAL250004994942	1	38	-1.0	-53.52	307.68	-2.44	-55.96
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)=N1	REAL250004994943	0	36	-1.0	-57.98	306.90	-0.65	-58.63
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCOC2)CCC1	REAL250004994944	0	41	0.0	-45.49	319.67	-0.64	-46.13
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994945	0	40	-1.0	-50.49	325.70	-0.60	-51.09
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994945	1	41	0.0	-46.08	327.16	-0.22	-46.30
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@H]1C[NH2+]CCO1	REAL250004994946	0	39	0.0	-66.34	310.89	-1.08	-67.42
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@H]1CNCCO1	REAL250004994946	1	38	-1.0	-53.47	307.70	-2.44	-55.91
NC(C(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CCC1	REAL250004994947	0	40	-1.0	-47.83	321.06	-0.81	-48.64
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CCC1	REAL250004994947	1	41	0.0	-47.05	323.60	-0.44	-47.49
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994948	0	40	0.0	-57.92	316.84	0.00	-57.92
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994949	0	40	0.0	-42.35	312.01	0.04	-42.31
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)C1	REAL250004994950	0	38	0.0	-66.10	303.45	-1.38	-67.48
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994951	0	40	0.0	-63.83	311.39	-1.24	-65.07
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCOC2)N=C1	REAL250004994952	0	36	-1.0	-59.60	306.76	-1.52	-61.12
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994953	0	43	0.0	-68.04	342.45	0.90	-67.14
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@@H]1CSCN1	REAL250004994954	0	35	-1.0	-47.94	299.44	-1.76	-49.70
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@@H]1CSC[NH2+]1	REAL250004994954	1	36	0.0	-40.51	299.71	-0.51	-41.02
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994955	0	41	0.0	-45.16	315.71	0.28	-44.88
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994956	0	37	-1.0	-50.11	310.37	-5.97	-56.08
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994957	0	39	0.0	-41.88	306.97	-3.18	-45.06
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994958	0	41	0.0	-42.04	327.76	-2.61	-44.65
NC(C(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CC1	REAL250004994959	0	37	-1.0	-47.62	301.69	-1.15	-48.77
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CC1	REAL250004994959	1	38	0.0	-46.30	306.41	-0.88	-47.18
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994960	0	40	0.0	-69.26	316.38	-1.25	-70.51
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994961	0	37	0.0	-43.43	294.78	-0.71	-44.14
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1	REAL250004994962	0	38	0.0	-51.55	306.71	-0.11	-51.66
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994963	0	42	-1.0	-50.53	335.63	-0.56	-51.09
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994963	1	43	0.0	-46.25	338.72	-0.23	-46.48
NC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)=CC=N1	REAL250004994964	0	36	-1.0	-52.61	306.24	-0.53	-53.14
CC1(C(N)C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1	REAL250004994965	0	40	-1.0	-50.52	315.87	-0.45	-50.97
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCOC2)C1	REAL250004994966	0	41	0.0	-70.29	321.17	-0.76	-71.05
O=C([N-]S(=O)(=O)CC1CCCOC1)C1=CC[NH2+]C1	REAL250004994967	0	36	0.0	-68.42	294.92	-0.62	-69.04
O=C([N-]S(=O)(=O)CC1CCCOC1)C1=CCC[NH2+]C1	REAL250004994968	0	39	0.0	-68.02	310.11	0.28	-67.74
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994969	0	37	-1.0	-46.95	307.90	-1.56	-48.51
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994969	1	38	0.0	-43.82	310.04	-1.26	-45.08
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994970	0	37	-1.0	-54.92	301.74	-5.28	-60.20
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994971	0	37	-1.0	-54.92	301.74	-5.28	-60.20
O=C([N-]S(=O)(=O)CC1CCCOC1)[C@H]1CCC[NH2+]C1	REAL250004994972	0	41	0.0	-63.23	318.66	0.21	-63.02
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994973	0	38	0.0	-76.22	322.24	-1.19	-77.41
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CC1	REAL250004994974	0	41	0.0	-41.95	320.61	0.00	-41.95
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1CCCOC1)C1CC1	REAL250004994975	0	41	0.0	-42.42	324.79	-0.20	-42.62
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994976	0	42	-1.0	-51.86	322.80	-1.00	-52.86
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994976	1	43	0.0	-50.79	325.11	-0.63	-51.42
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994977	0	41	0.0	-69.09	332.46	-2.37	-71.46
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994978	0	41	0.0	-69.17	328.14	-0.56	-69.73
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)C1	REAL250004994979	0	41	0.0	-71.17	324.85	-0.64	-71.81
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CCC1	REAL250004994980	0	41	0.0	-55.78	320.03	-0.83	-56.61
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994981	0	43	0.0	-65.51	335.63	-0.22	-65.73
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CCCOC2)CC1	REAL250004994982	0	41	0.0	-66.00	326.11	-0.32	-66.32
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994983	0	40	0.0	-54.81	321.13	0.17	-54.64
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994984	0	40	-1.0	-49.86	325.06	-2.89	-52.75
NC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC=CC1	REAL250004994985	0	38	-1.0	-49.70	308.23	-1.03	-50.73
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC=CC1	REAL250004994985	1	39	0.0	-52.69	311.54	-0.77	-53.46
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994986	0	37	0.0	-68.39	305.67	-1.72	-70.11
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994987	0	41	0.0	-54.29	333.93	0.72	-53.57
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994988	0	34	-1.0	-53.57	286.70	-1.57	-55.14
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994989	0	41	0.0	-62.00	320.40	-0.84	-62.84
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCCOC3)C[C@@H]12	REAL250004994990	0	39	0.0	-69.67	316.34	-0.63	-70.30
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994991	0	34	-1.0	-52.07	287.40	-1.58	-53.65
NOCCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994992	0	37	-1.0	-51.79	308.94	-1.73	-53.52
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994993	0	37	-1.0	-46.33	307.55	-3.86	-50.19
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994994	0	43	0.0	-42.86	329.96	-0.42	-43.28
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994995	0	43	0.0	-41.79	327.46	-0.33	-42.12
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994996	0	37	-1.0	-54.12	302.86	-0.83	-54.95
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994997	0	40	0.0	-43.19	313.31	-0.94	-44.13
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994998	0	40	0.0	-43.04	313.31	-0.94	-43.98
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004994999	0	41	0.0	-55.41	320.26	-0.79	-56.20
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004995000	0	33	-1.0	-46.04	279.91	-2.77	-48.81
CCOCC(N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004995001	0	40	-1.0	-46.50	329.41	-2.87	-49.37
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004995002	0	39	-1.0	-50.57	314.13	-1.34	-51.91
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004995002	1	40	0.0	-46.28	317.22	-1.01	-47.29
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004995003	0	40	0.0	-69.65	317.31	-1.15	-70.80
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004995004	0	41	0.0	-49.71	320.71	-0.31	-50.02
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250004995005	0	35	0.0	-64.68	288.09	-1.81	-66.49
CC1(C(=O)[N-]S(=O)(=O)CC2CCCOC2)CC([NH3+])C1	REAL250004995006	0	41	0.0	-67.37	323.28	-0.84	-68.21
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CCCOC3)C[C@H]12	REAL250004995007	0	39	0.0	-78.33	315.08	-0.61	-78.94
O=C([N-]S(=O)(=O)CC1CCCOC1)C1C=CC[NH2+]C1	REAL250004995008	0	39	0.0	-59.61	310.29	0.06	-59.55
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCOC2)C[NH2+]1	REAL250004995009	0	41	0.0	-56.58	320.95	0.14	-56.44
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995010	0	38	0.0	-67.63	319.53	-0.39	-68.02
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995011	0	34	-1.0	-46.78	294.28	-1.53	-48.31
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995011	1	35	0.0	-47.34	297.19	-1.14	-48.48
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995012	0	37	-1.0	-50.38	312.96	-0.73	-51.11
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995012	1	38	0.0	-46.01	316.04	-0.40	-46.41
NOCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995013	0	32	-1.0	-51.20	286.82	-0.77	-51.97
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995014	0	35	0.0	-44.50	298.22	0.15	-44.35
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C3OCCCC3=C2)CC1	REAL250004995015	0	35	-1.0	-48.69	303.93	-0.61	-49.30
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995016	0	38	0.0	-56.91	319.77	0.70	-56.21
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995017	0	38	0.0	-44.99	315.19	-0.32	-45.31
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995018	0	34	-1.0	-46.84	294.28	-1.53	-48.37
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995018	1	35	0.0	-47.33	297.21	-1.14	-48.47
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995019	0	38	0.0	-43.41	315.10	0.66	-42.75
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995020	0	34	-1.0	-50.01	294.29	-1.53	-51.54
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995020	1	35	0.0	-47.60	297.59	-1.21	-48.81
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995021	0	38	0.0	-42.99	319.90	1.00	-41.99
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995022	0	38	0.0	-43.41	315.12	0.66	-42.75
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995023	0	38	0.0	-62.84	315.44	-0.50	-63.34
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995024	0	38	0.0	-44.97	315.18	-0.32	-45.29
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995025	0	38	0.0	-44.79	315.19	-0.32	-45.11
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995026	0	37	-1.0	-50.40	312.97	-0.73	-51.13
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995026	1	38	0.0	-45.88	316.04	-0.40	-46.28
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995027	0	38	0.0	-43.37	315.10	0.66	-42.71
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2OCCCC2=C1	REAL250004995028	0	36	0.0	-64.44	308.39	-0.43	-64.87
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995029	0	34	0.0	-71.48	303.76	-2.75	-74.23
CC(N)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995030	0	30	-1.0	-53.81	278.52	-3.89	-57.70
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995030	1	31	0.0	-51.35	281.44	-3.51	-54.86
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995031	0	33	-1.0	-54.21	297.17	-3.09	-57.30
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995031	1	34	0.0	-49.65	299.50	-2.71	-52.36
NOCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995032	0	28	-1.0	-54.95	271.04	-3.14	-58.09
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995033	0	31	0.0	-48.45	282.45	-2.22	-50.67
NC1(C(=O)[N-]S(=O)(=O)C2=NC3=CC=CC=C3N=C2)CC1	REAL250004995034	0	31	-1.0	-52.22	288.16	-2.97	-55.19
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995035	0	34	0.0	-60.79	304.00	-1.67	-62.46
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995036	0	34	0.0	-48.83	299.41	-2.69	-51.52
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995037	0	30	-1.0	-53.38	277.44	-3.78	-57.16
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995037	1	31	0.0	-51.53	281.83	-3.58	-55.11
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995038	0	34	0.0	-47.22	298.56	-1.66	-48.88
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995039	0	30	-1.0	-53.55	277.44	-3.78	-57.33
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995039	1	31	0.0	-51.24	280.66	-3.46	-54.70
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995040	0	34	0.0	-46.91	304.13	-1.36	-48.27
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995041	0	34	0.0	-47.31	299.33	-1.70	-49.01
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995042	0	34	0.0	-66.82	299.65	-2.86	-69.68
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995043	0	34	0.0	-48.62	298.64	-2.63	-51.25
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995044	0	34	0.0	-49.20	298.64	-2.63	-51.83
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995045	0	33	-1.0	-54.15	296.41	-3.04	-57.19
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995045	1	34	0.0	-50.15	299.50	-2.71	-52.86
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995046	0	34	0.0	-47.34	298.56	-1.66	-49.00
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995047	0	31	-1.0	-54.73	291.16	-2.40	-57.13
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995048	0	31	-1.0	-54.64	291.17	-2.39	-57.03
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995049	0	30	-1.0	-49.49	284.44	-3.76	-53.25
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=NC2=CC=CC=C2N=C1	REAL250004995050	0	32	0.0	-68.33	292.62	-2.80	-71.13
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995051	0	38	0.0	-66.52	326.37	-0.05	-66.57
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995052	0	34	-1.0	-48.57	301.13	-1.19	-49.76
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995052	1	35	0.0	-46.59	304.05	-0.80	-47.39
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995053	0	37	-1.0	-48.94	319.80	-0.39	-49.33
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995053	1	38	0.0	-45.15	322.89	-0.06	-45.21
NOCC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995054	0	32	-1.0	-49.96	293.66	-0.43	-50.39
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995055	0	35	0.0	-43.79	305.06	0.49	-43.30
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C(OC3CC3)C=C2)CC1	REAL250004995056	0	35	-1.0	-47.13	310.77	-0.27	-47.40
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995057	0	38	0.0	-55.92	326.62	1.04	-54.88
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995058	0	38	0.0	-43.91	322.03	0.02	-43.89
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995059	0	34	-1.0	-45.38	301.12	-1.19	-46.57
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995059	1	35	0.0	-46.60	304.05	-0.80	-47.40
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995060	0	38	0.0	-42.66	321.93	0.99	-41.67
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995061	0	34	-1.0	-48.29	300.83	-1.13	-49.42
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995061	1	35	0.0	-46.73	304.44	-0.87	-47.60
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995062	0	38	0.0	-42.19	326.74	1.34	-40.85
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995063	0	38	0.0	-42.65	321.94	1.00	-41.65
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995064	0	38	0.0	-61.88	322.27	-0.15	-62.03
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995065	0	38	0.0	-43.91	322.03	0.02	-43.89
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995066	0	38	0.0	-44.13	322.02	0.02	-44.11
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995067	0	37	-1.0	-45.65	321.75	-0.36	-46.01
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995067	1	38	0.0	-45.25	322.88	-0.06	-45.31
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995068	0	38	0.0	-42.71	321.95	1.00	-41.71
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C(OC2CC2)C=C1	REAL250004995069	0	36	0.0	-63.44	315.23	-0.09	-63.53
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)=N1	REAL250004995070	0	36	-1.0	-57.96	311.22	-2.27	-60.23
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=N1	REAL250004995070	1	37	0.0	-52.89	314.33	-1.95	-54.84
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)=N1	REAL250004995071	0	36	-1.0	-54.77	313.25	-2.23	-57.00
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=N1	REAL250004995071	1	37	0.0	-55.72	313.69	-1.76	-57.48
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995072	0	37	0.0	-50.95	314.77	-1.56	-52.51
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=N1	REAL250004995073	0	35	0.0	-49.59	300.37	-1.01	-50.60
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995074	0	37	0.0	-51.08	314.77	-1.56	-52.64
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)=N1	REAL250004995075	0	38	0.0	-46.90	316.69	-0.16	-47.06
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)=N1	REAL250004995076	0	36	0.0	-80.05	311.24	-1.46	-81.51
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CC(C)=N2)CCCC1	REAL250004995077	0	38	0.0	-54.64	313.99	-0.39	-55.03
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)=N1	REAL250004995078	0	36	0.0	-53.29	304.03	-0.59	-53.88
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)=N1	REAL250004995079	0	31	-1.0	-61.03	292.22	-2.20	-63.23
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=N1	REAL250004995080	0	33	0.0	-56.01	290.67	-1.59	-57.60
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)=N1	REAL250004995081	0	36	0.0	-52.74	305.38	-0.92	-53.66
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995082	0	34	-1.0	-57.69	306.91	-2.21	-59.90
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995082	1	35	0.0	-54.13	309.99	-1.88	-56.01
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)=N1	REAL250004995083	0	38	0.0	-68.12	323.09	-0.20	-68.32
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=N1	REAL250004995084	0	35	0.0	-65.12	295.90	-1.36	-66.48
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)=N1	REAL250004995085	0	36	0.0	-80.31	304.94	-0.37	-80.68
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=N1	REAL250004995086	0	34	0.0	-76.96	292.85	-2.54	-79.50
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)=N1	REAL250004995087	0	38	0.0	-68.67	316.15	-1.09	-69.76
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=N1	REAL250004995088	0	32	0.0	-57.54	287.29	-2.68	-60.22
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=N1	REAL250004995089	0	34	0.0	-50.89	291.22	-2.61	-53.50
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=N1	REAL250004995090	0	33	0.0	-86.89	294.97	-2.16	-89.05
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=N1	REAL250004995091	0	35	0.0	-55.13	302.14	-1.79	-56.92
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)=N1	REAL250004995092	0	34	-1.0	-55.78	316.90	-2.23	-58.01
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)=N1	REAL250004995092	1	35	0.0	-59.41	318.03	-1.92	-61.33
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)=N1	REAL250004995093	0	38	0.0	-76.81	315.63	-1.52	-78.33
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC(C)=N2)CCC[NH2+]1	REAL250004995094	0	38	0.0	-51.93	314.64	-0.05	-51.98
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NC=CC(C)=N2)C1	REAL250004995095	0	35	0.0	-68.69	305.03	-1.00	-69.69
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)=N1	REAL250004995096	0	32	0.0	-85.67	299.92	-2.82	-88.49
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)=N1	REAL250004995096	1	31	-1.0	-61.87	296.46	-3.23	-65.10
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)=N1	REAL250004995097	0	31	-1.0	-56.87	287.41	-2.80	-59.67
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995098	0	35	0.0	-78.18	305.38	-3.15	-81.33
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=N1	REAL250004995099	0	35	0.0	-69.88	306.34	-1.90	-71.78
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)=N1	REAL250004995100	0	36	0.0	-91.07	316.07	-1.45	-92.52
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995101	0	38	0.0	-65.82	316.47	-0.46	-66.28
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=N1	REAL250004995102	0	35	0.0	-79.66	305.21	-2.00	-81.66
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=N1	REAL250004995103	0	35	0.0	-46.56	295.81	-1.95	-48.51
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)=N1	REAL250004995104	0	38	0.0	-77.48	319.36	-1.53	-79.01
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])=N1	REAL250004995105	0	38	0.0	-56.76	308.81	-1.56	-58.32
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)=N1	REAL250004995106	0	38	0.0	-67.69	312.84	-1.72	-69.41
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])=N1	REAL250004995107	0	38	0.0	-78.37	320.54	-1.53	-79.90
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)=N1	REAL250004995108	0	38	0.0	-71.66	319.75	-0.48	-72.14
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=N1	REAL250004995109	0	32	0.0	-66.80	284.05	-2.53	-69.33
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=N1	REAL250004995110	0	33	0.0	-51.94	289.67	-1.00	-52.94
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=N1	REAL250004995111	0	33	0.0	-52.32	287.25	-2.81	-55.13
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)=N1	REAL250004995112	0	38	0.0	-61.85	332.77	0.29	-61.56
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)=N1	REAL250004995113	0	30	-1.0	-65.28	287.06	-6.74	-72.02
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)=N1	REAL250004995113	1	31	0.0	-66.54	290.52	-6.34	-72.88
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=N1	REAL250004995114	0	33	0.0	-49.83	282.68	-1.21	-51.04
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)=N1	REAL250004995115	0	38	0.0	-63.37	320.47	-0.59	-63.96
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)=N1	REAL250004995116	0	36	0.0	-44.35	294.75	0.05	-44.30
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)=N1	REAL250004995117	0	36	0.0	-67.40	298.79	-1.05	-68.45
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)=N1	REAL250004995118	0	36	0.0	-52.59	305.61	-0.41	-53.00
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=N1	REAL250004995119	0	32	0.0	-50.90	280.16	-1.85	-52.75
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=N1	REAL250004995120	0	35	0.0	-74.20	298.75	-1.18	-75.38
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)=N1	REAL250004995121	0	31	-1.0	-63.44	290.96	-1.06	-64.50
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)=N1	REAL250004995122	0	31	-1.0	-64.10	290.83	-1.05	-65.15
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=N1	REAL250004995123	0	31	0.0	-74.88	279.17	-3.19	-78.07
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=N1	REAL250004995124	0	35	0.0	-68.77	298.95	-1.28	-70.05
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(N)C(C)C)=N1	REAL250004995125	0	33	-1.0	-58.66	287.84	-2.91	-61.57
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=N1	REAL250004995125	1	34	0.0	-53.45	291.79	-2.27	-55.72
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)=N1	REAL250004995126	0	36	-1.0	-58.01	311.23	-2.27	-60.28
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=N1	REAL250004995126	1	37	0.0	-52.90	314.33	-1.95	-54.85
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=N1	REAL250004995127	0	34	0.0	-80.24	300.67	-2.40	-82.64
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)=N1	REAL250004995128	0	31	-1.0	-57.04	290.33	-7.40	-64.44
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995129	0	30	-1.0	-54.36	274.54	-3.50	-57.86
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995129	1	31	0.0	-53.65	276.00	-3.28	-56.93
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)=N1	REAL250004995130	0	31	-1.0	-59.86	285.63	-0.71	-60.57
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)=N1	REAL250004995131	0	36	-1.0	-54.94	305.18	-2.08	-57.02
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)=N1	REAL250004995132	0	34	-1.0	-56.97	295.97	-2.40	-59.37
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=N1	REAL250004995132	1	35	0.0	-58.70	299.89	-2.20	-60.90
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=N1	REAL250004995133	0	37	0.0	-82.08	322.16	-1.62	-83.70
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=N1	REAL250004995134	0	28	-1.0	-56.15	263.89	-3.49	-59.64
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)=N1	REAL250004995135	0	38	0.0	-72.72	316.41	-0.46	-73.18
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995136	0	31	0.0	-64.12	279.41	-2.11	-66.23
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=N1	REAL250004995137	0	33	0.0	-47.48	289.14	-1.06	-48.54
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)=N1	REAL250004995138	0	34	-1.0	-59.67	298.04	-1.99	-61.66
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=N1	REAL250004995138	1	35	0.0	-55.96	300.56	-1.72	-57.68
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=N1	REAL250004995139	0	31	0.0	-51.90	274.82	-3.13	-55.03
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995140	0	36	-1.0	-55.53	311.68	-2.09	-57.62
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995140	1	37	0.0	-52.85	312.63	-1.84	-54.69
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=N1	REAL250004995141	0	32	0.0	-66.09	280.42	-1.91	-68.00
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=N1	REAL250004995142	0	32	0.0	-74.68	295.08	-6.12	-80.80
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CNC(=O)CN)=N1	REAL250004995142	1	31	-1.0	-55.06	291.78	-6.53	-61.59
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)=N1	REAL250004995143	0	37	0.0	-72.11	312.15	-3.29	-75.40
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=N1	REAL250004995144	0	35	0.0	-49.85	311.21	-0.25	-50.10
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)=N1	REAL250004995145	0	38	0.0	-68.83	312.83	-1.69	-70.52
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=N1	REAL250004995146	0	35	0.0	-60.65	311.08	-0.54	-61.19
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=N1	REAL250004995147	0	34	0.0	-47.93	296.71	-1.29	-49.22
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=N1	REAL250004995148	0	37	0.0	-60.76	318.26	-0.73	-61.49
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=N1	REAL250004995149	0	32	0.0	-47.87	289.52	-1.10	-48.97
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=N1	REAL250004995150	0	35	0.0	-49.30	299.06	-1.01	-50.31
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995151	0	31	0.0	-50.44	274.74	-2.15	-52.59
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=N1	REAL250004995152	0	33	-1.0	-57.60	288.70	-2.60	-60.20
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=N1	REAL250004995152	1	34	0.0	-53.46	291.79	-2.28	-55.74
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=N1	REAL250004995153	0	32	0.0	-51.13	281.01	-1.82	-52.95
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=N1	REAL250004995154	0	35	0.0	-48.72	298.73	-0.92	-49.64
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=N1	REAL250004995155	0	33	-1.0	-57.64	288.69	-2.59	-60.23
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=N1	REAL250004995155	1	34	0.0	-54.19	292.11	-2.34	-56.53
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995156	0	36	-1.0	-54.81	309.05	-2.00	-56.81
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995156	1	37	0.0	-53.56	309.80	-1.62	-55.18
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=N1	REAL250004995157	0	33	0.0	-78.84	292.75	-1.15	-79.99
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=N1	REAL250004995158	0	35	0.0	-49.00	300.04	-0.92	-49.92
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=N1	REAL250004995159	0	33	0.0	-70.39	290.81	-2.37	-72.76
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CNCCO2)=N1	REAL250004995159	1	32	-1.0	-60.04	287.97	-3.81	-63.85
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995160	0	31	0.0	-49.96	279.54	-1.81	-51.77
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=N1	REAL250004995161	0	32	0.0	-74.77	283.97	-2.77	-77.54
CCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995162	0	33	-1.0	-54.52	296.05	-2.74	-57.26
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995162	1	34	0.0	-53.48	297.18	-2.44	-55.92
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CSCN2)=N1	REAL250004995163	0	29	-1.0	-56.49	279.38	-3.22	-59.71
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=N1	REAL250004995163	1	30	0.0	-49.08	281.61	-1.95	-51.03
COCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995164	0	34	-1.0	-55.43	308.22	-4.45	-59.88
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995164	1	35	0.0	-55.72	309.35	-4.14	-59.86
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995165	0	31	0.0	-50.45	274.74	-2.14	-52.59
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995166	0	36	-1.0	-57.84	315.59	-1.99	-59.83
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995166	1	37	0.0	-53.42	318.68	-1.66	-55.08
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)=N1	REAL250004995167	0	38	0.0	-74.96	316.41	-0.47	-75.43
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=N1	REAL250004995168	0	31	0.0	-70.23	275.06	-3.30	-73.53
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)=N1	REAL250004995169	0	38	0.0	-62.96	312.47	-0.77	-63.73
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)=N1	REAL250004995170	0	38	0.0	-53.93	312.45	-0.55	-54.48
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=N1	REAL250004995171	0	35	0.0	-65.03	299.29	-1.47	-66.50
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC(C)=N2)CC[NH2+]C1	REAL250004995172	0	38	0.0	-58.12	313.87	-0.19	-58.31
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=N1	REAL250004995173	0	31	0.0	-51.86	274.82	-3.12	-54.98
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=N1	REAL250004995174	0	31	0.0	-51.91	274.82	-3.12	-55.03
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)=N1	REAL250004995175	0	38	0.0	-86.35	319.68	-1.62	-87.97
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)=N1	REAL250004995176	0	38	0.0	-68.84	312.83	-1.68	-70.52
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=N1	REAL250004995177	0	37	0.0	-49.38	307.42	-1.72	-51.10
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)=N1	REAL250004995178	0	30	-1.0	-60.78	285.81	-1.97	-62.75
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=N1	REAL250004995179	0	31	-1.0	-56.33	279.78	-3.02	-59.35
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=N1	REAL250004995179	1	32	0.0	-55.76	281.40	-2.66	-58.42
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2COCCN2)=N1	REAL250004995180	0	32	-1.0	-56.03	287.24	-4.79	-60.82
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=N1	REAL250004995180	1	33	0.0	-48.94	290.22	-3.39	-52.33
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=N1	REAL250004995181	0	35	0.0	-51.61	299.18	-1.20	-52.81
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)=N1	REAL250004995182	0	32	-1.0	-56.23	287.61	-4.66	-60.89
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=N1	REAL250004995182	1	33	0.0	-48.93	290.21	-3.40	-52.33
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CN=C(N)S2)=N1	REAL250004995183	0	27	-1.0	-60.79	277.25	-2.90	-63.69
CC1=CC=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=N1	REAL250004995184	0	32	0.0	-70.73	291.47	-3.51	-74.24
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=N1	REAL250004995185	0	37	0.0	-71.61	313.27	-2.23	-73.84
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=N1	REAL250004995186	0	34	0.0	-73.00	297.14	-2.46	-75.46
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)=N1	REAL250004995187	0	38	0.0	-47.85	311.07	-0.60	-48.45
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=N1	REAL250004995188	0	34	0.0	-49.99	290.02	-2.51	-52.50
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)=N1	REAL250004995189	0	32	0.0	-88.02	299.60	-2.80	-90.82
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)=N1	REAL250004995189	1	31	-1.0	-63.56	296.14	-3.21	-66.77
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)=N1	REAL250004995190	0	36	0.0	-51.99	305.28	-1.01	-53.00
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=N1	REAL250004995191	0	32	0.0	-64.60	286.30	-2.01	-66.61
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)=N1	REAL250004995192	0	37	0.0	-68.46	311.72	-3.61	-72.07
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995193	0	30	-1.0	-57.93	272.91	-3.61	-61.54
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995193	1	31	0.0	-53.03	275.68	-3.20	-56.23
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=N1	REAL250004995194	0	35	0.0	-49.85	300.58	-1.38	-51.23
COCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995195	0	31	-1.0	-53.44	287.52	-5.28	-58.72
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)=N1	REAL250004995196	0	36	0.0	-69.11	310.68	-0.82	-69.93
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)=N1	REAL250004995197	0	30	-1.0	-55.68	283.35	-3.15	-58.83
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=N1	REAL250004995198	0	37	0.0	-77.97	304.11	-1.97	-79.94
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)=N1	REAL250004995199	0	36	0.0	-74.67	309.81	-0.54	-75.21
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=N1	REAL250004995200	0	32	0.0	-63.14	282.42	-2.24	-65.38
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995201	0	32	0.0	-69.42	290.10	-3.77	-73.19
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995202	0	30	0.0	-51.72	285.29	-1.31	-53.03
C#CCNCC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995202	1	29	-1.0	-57.35	282.31	-2.69	-60.04
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)=N1	REAL250004995203	0	31	-1.0	-56.13	291.45	-2.19	-58.32
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)=N1	REAL250004995204	0	31	-1.0	-67.97	294.32	-2.63	-70.60
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=N1	REAL250004995205	0	37	0.0	-49.23	318.82	-0.37	-49.60
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CC(C)=N2)CCC1	REAL250004995206	0	35	0.0	-55.20	297.62	-1.02	-56.22
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995207	0	34	0.0	-48.57	296.42	-1.32	-49.89
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995208	0	37	0.0	-48.26	317.92	-0.56	-48.82
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=N1	REAL250004995209	0	35	0.0	-46.51	306.41	-0.60	-47.11
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)=N1	REAL250004995210	0	38	0.0	-52.60	308.87	-0.37	-52.97
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=N1	REAL250004995211	0	35	0.0	-73.81	300.50	-1.24	-75.05
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=N1	REAL250004995212	0	33	0.0	-71.52	291.14	-2.45	-73.97
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)=N1	REAL250004995212	1	32	-1.0	-59.77	287.64	-3.73	-63.50
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)=N1	REAL250004995213	0	30	-1.0	-66.04	286.86	-2.08	-68.12
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=N1	REAL250004995214	0	35	0.0	-53.43	299.63	-2.00	-55.43
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)=N1	REAL250004995215	0	34	-1.0	-57.72	305.65	-2.02	-59.74
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=N1	REAL250004995215	1	35	0.0	-53.25	307.12	-1.65	-54.90
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)=N1	REAL250004995216	0	38	0.0	-75.80	323.07	-0.39	-76.19
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)=N1	REAL250004995217	0	29	-1.0	-63.88	281.57	-3.93	-67.81
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995218	0	37	-1.0	-54.39	330.35	-1.39	-55.78
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995218	1	38	0.0	-53.09	331.49	-1.10	-54.19
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=N1	REAL250004995219	0	33	0.0	-70.46	290.81	-2.36	-72.82
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)=N1	REAL250004995219	1	32	-1.0	-59.93	287.63	-3.73	-63.66
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)=N1	REAL250004995220	0	38	0.0	-60.38	313.85	-0.82	-61.20
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)=N1	REAL250004995221	0	34	-1.0	-58.22	300.51	-2.21	-60.43
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=N1	REAL250004995221	1	35	0.0	-54.44	303.58	-1.87	-56.31
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995222	0	34	0.0	-65.20	296.81	-1.43	-66.63
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995223	0	34	0.0	-49.33	291.98	-1.35	-50.68
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=N1	REAL250004995224	0	32	0.0	-73.62	283.40	-2.80	-76.42
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)=N1	REAL250004995225	0	38	0.0	-55.48	311.82	-0.46	-55.94
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=N1	REAL250004995226	0	34	0.0	-71.64	291.35	-2.69	-74.33
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)=N1	REAL250004995227	0	30	-1.0	-67.61	286.72	-2.94	-70.55
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)=N1	REAL250004995228	0	38	0.0	-78.28	310.32	-0.80	-79.08
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)=N1	REAL250004995229	0	38	0.0	-50.03	320.37	-0.48	-50.51
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)=N1	REAL250004995230	0	38	0.0	-64.06	309.77	-0.65	-64.71
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995231	0	37	0.0	-75.04	322.41	-0.53	-75.57
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])=N1	REAL250004995232	0	38	0.0	-73.35	320.44	-1.56	-74.91
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)=N1	REAL250004995233	0	29	-1.0	-52.10	277.52	-3.40	-55.50
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=N1	REAL250004995233	1	30	0.0	-47.98	280.04	-2.02	-50.00
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=N1	REAL250004995234	0	35	0.0	-51.51	301.35	-1.24	-52.75
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)=N1	REAL250004995235	0	31	-1.0	-57.30	290.65	-7.48	-64.78
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(N)CCC(C)C2)=N1	REAL250004995236	0	37	-1.0	-57.36	316.59	-1.77	-59.13
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)=N1	REAL250004995236	1	38	0.0	-56.88	319.39	-1.44	-58.32
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=N1	REAL250004995237	0	33	0.0	-46.55	286.88	-4.56	-51.11
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C3NCCOC32)=N1	REAL250004995238	0	33	-1.0	-58.83	287.42	-4.01	-62.84
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)=N1	REAL250004995238	1	34	0.0	-57.66	290.28	-2.69	-60.35
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995239	0	35	0.0	-49.59	307.72	-4.00	-53.59
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)=N1	REAL250004995240	0	36	0.0	-66.46	307.51	-0.45	-66.91
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=N1	REAL250004995241	0	31	-1.0	-58.73	280.38	-2.67	-61.40
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=N1	REAL250004995241	1	32	0.0	-57.14	283.55	-2.55	-59.69
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2C)=N1	REAL250004995242	0	37	-1.0	-60.28	311.65	-1.82	-62.10
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)=N1	REAL250004995242	1	38	0.0	-57.61	313.73	-1.50	-59.11
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)=N1	REAL250004995243	0	38	0.0	-62.28	313.48	-1.04	-63.32
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=N1	REAL250004995244	0	34	0.0	-76.89	296.34	-2.68	-79.57
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)=N1	REAL250004995245	0	38	0.0	-67.47	323.06	-0.13	-67.60
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995246	0	31	0.0	-51.13	275.06	-2.23	-53.36
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CC(C)=N2)CC1	REAL250004995247	0	32	0.0	-54.79	285.46	-1.21	-56.00
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995248	0	36	-1.0	-54.62	317.54	-1.95	-56.57
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995248	1	37	0.0	-54.04	319.00	-1.73	-55.77
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)=N1	REAL250004995249	0	30	-1.0	-58.91	286.20	-1.97	-60.88
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)=N1	REAL250004995250	0	34	-1.0	-55.04	297.75	-1.94	-56.98
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)=N1	REAL250004995251	0	34	0.0	-52.23	297.45	-3.41	-55.64
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23COC(CN2)C3)=N1	REAL250004995251	1	33	-1.0	-57.04	293.80	-4.59	-61.63
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=N1	REAL250004995252	0	35	0.0	-76.37	300.40	-2.18	-78.55
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=N1	REAL250004995253	0	30	0.0	-73.02	274.89	-2.08	-75.10
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=N1	REAL250004995254	0	33	0.0	-71.70	290.07	-1.15	-72.85
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995255	0	31	-1.0	-54.09	287.83	-2.99	-57.08
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995255	1	32	0.0	-53.10	288.92	-2.66	-55.76
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=N1	REAL250004995256	0	31	-1.0	-60.65	279.85	-6.52	-67.17
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=N1	REAL250004995257	0	31	-1.0	-60.65	279.85	-6.52	-67.17
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=N1	REAL250004995258	0	35	0.0	-66.69	298.77	-1.22	-67.91
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)=N1	REAL250004995259	0	32	0.0	-62.03	296.02	-2.86	-64.89
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)=N1	REAL250004995259	1	31	-1.0	-63.05	292.55	-3.27	-66.32
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)=N1	REAL250004995260	0	38	0.0	-67.90	319.47	-0.60	-68.50
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)=N1	REAL250004995261	0	38	0.0	-52.95	309.22	-0.46	-53.41
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)=N1	REAL250004995262	0	38	0.0	-68.98	319.79	-0.69	-69.67
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])=N1	REAL250004995263	0	32	0.0	-82.96	302.20	-2.61	-85.57
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=N1	REAL250004995264	0	35	0.0	-49.82	300.57	-1.37	-51.19
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=N1	REAL250004995265	0	35	0.0	-50.04	304.75	-1.57	-51.61
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)=N1	REAL250004995266	0	38	0.0	-52.40	313.55	-0.34	-52.74
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)=N1	REAL250004995267	0	32	0.0	-59.63	294.39	-2.94	-62.57
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)=N1	REAL250004995268	0	38	0.0	-54.19	312.52	-0.59	-54.78
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)=N1	REAL250004995269	0	36	-1.0	-55.81	304.19	-2.29	-58.10
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=N1	REAL250004995269	1	37	0.0	-53.28	305.07	-2.04	-55.32
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)=N1	REAL250004995270	0	38	0.0	-54.93	312.84	-0.69	-55.62
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=N1	REAL250004995271	0	35	0.0	-75.83	312.42	-3.80	-79.63
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)=N1	REAL250004995272	0	36	0.0	-52.15	308.63	-0.35	-52.50
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)=N1	REAL250004995273	0	31	-1.0	-62.97	294.09	-3.05	-66.02
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=N1	REAL250004995274	0	35	0.0	-74.42	308.10	-1.99	-76.41
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)=N1	REAL250004995275	0	38	0.0	-81.32	327.01	-1.21	-82.53
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=N1	REAL250004995276	0	35	0.0	-78.30	304.80	-2.06	-80.36
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=N1	REAL250004995277	0	35	0.0	-61.17	300.31	-2.33	-63.50
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)=N1	REAL250004995278	0	38	0.0	-46.79	320.06	-0.31	-47.10
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995279	0	37	0.0	-71.83	315.59	-1.65	-73.48
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=N1	REAL250004995280	0	35	0.0	-71.74	306.06	-1.74	-73.48
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995281	0	34	0.0	-61.79	301.09	-1.26	-63.05
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)=N1	REAL250004995282	0	38	0.0	-77.48	319.36	-1.53	-79.01
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995283	0	34	-1.0	-57.03	305.02	-4.31	-61.34
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)=N1	REAL250004995284	0	38	0.0	-64.69	318.60	-0.80	-65.49
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)=N1	REAL250004995285	0	38	0.0	-50.19	321.00	-0.75	-50.94
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)=N1	REAL250004995286	0	38	0.0	-50.19	321.02	-0.73	-50.92
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=N1	REAL250004995287	0	32	-1.0	-56.43	288.52	-2.53	-58.96
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=N1	REAL250004995287	1	33	0.0	-56.92	291.95	-2.27	-59.19
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=N1	REAL250004995288	0	31	0.0	-74.85	285.64	-3.15	-78.00
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(N)C2CCCC2)=N1	REAL250004995289	0	37	-1.0	-55.43	316.00	-1.45	-56.88
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)=N1	REAL250004995289	1	38	0.0	-57.19	314.34	-1.14	-58.33
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)=N1	REAL250004995290	0	31	-1.0	-67.59	292.13	-3.21	-70.80
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)=N1	REAL250004995291	0	38	0.0	-73.68	319.30	-1.66	-75.34
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)=N1	REAL250004995292	0	38	0.0	-50.24	321.04	-0.74	-50.98
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995293	0	35	0.0	-61.41	313.89	-0.70	-62.11
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)=N1	REAL250004995294	0	38	0.0	-59.64	316.36	-0.47	-60.11
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)=N1	REAL250004995295	0	38	0.0	-77.54	319.36	-1.53	-79.07
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=N1	REAL250004995296	0	28	-1.0	-60.38	266.98	-2.94	-63.32
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)=N1	REAL250004995297	0	30	-1.0	-62.86	290.64	-3.99	-66.85
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)=N1	REAL250004995297	1	31	0.0	-92.39	294.11	-3.58	-95.97
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=N1	REAL250004995298	0	35	0.0	-65.72	299.18	-2.07	-67.79
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=N1	REAL250004995299	0	33	0.0	-76.61	296.30	-2.07	-78.68
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=N1	REAL250004995300	0	28	-1.0	-60.03	266.66	-2.87	-62.90
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCCON)=N1	REAL250004995301	0	31	-1.0	-58.61	288.90	-3.15	-61.76
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)=N1	REAL250004995302	0	32	0.0	-77.49	298.68	-4.77	-82.26
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)=N1	REAL250004995302	1	32	0.0	-94.60	298.26	-4.68	-99.28
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)=N1	REAL250004995302	1	31	-1.0	-55.93	295.21	-5.17	-61.10
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)=N1	REAL250004995303	0	38	0.0	-46.91	316.69	-0.17	-47.08
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995304	0	31	-1.0	-55.68	287.32	-5.29	-60.97
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=N1	REAL250004995305	0	37	0.0	-49.43	307.02	-1.71	-51.14
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=N1	REAL250004995306	0	37	0.0	-49.39	307.42	-1.72	-51.11
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)=N1	REAL250004995307	0	38	0.0	-47.04	316.72	-0.16	-47.20
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)=N1	REAL250004995308	0	36	0.0	-53.31	312.11	-1.01	-54.32
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)=N1	REAL250004995309	0	38	0.0	-75.01	316.40	-0.46	-75.47
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=N1	REAL250004995310	0	31	-1.0	-60.21	282.82	-2.14	-62.35
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)=N1	REAL250004995311	0	36	0.0	-74.68	309.58	-0.75	-75.43
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995312	0	34	0.0	-50.82	293.28	-2.33	-53.15
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995313	0	34	0.0	-50.92	293.27	-2.33	-53.25
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=N1	REAL250004995314	0	35	0.0	-60.08	300.75	-2.21	-62.29
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)=N1	REAL250004995315	0	34	0.0	-83.84	302.23	-4.37	-88.21
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=N1	REAL250004995316	0	27	-1.0	-51.24	260.72	-4.27	-55.51
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995317	0	34	-1.0	-55.57	308.86	-4.25	-59.82
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995318	0	33	-1.0	-54.83	296.36	-2.81	-57.64
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC(C)=N1	REAL250004995318	1	34	0.0	-54.04	297.50	-2.52	-56.56
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)=N1	REAL250004995319	0	38	0.0	-63.72	314.78	-0.82	-64.54
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])=N1	REAL250004995320	0	34	0.0	-67.79	301.51	-2.65	-70.44
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=N1	REAL250004995321	0	35	0.0	-52.87	300.66	-1.70	-54.57
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=N1	REAL250004995322	0	29	0.0	-72.61	268.35	-3.31	-75.92
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)=N1	REAL250004995323	0	36	0.0	-65.60	306.68	-1.85	-67.45
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)=N1	REAL250004995324	0	36	0.0	-80.18	305.79	-0.81	-80.99
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)=N1	REAL250004995325	0	36	0.0	-78.09	304.90	-0.49	-78.58
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=N1	REAL250004995326	0	35	0.0	-75.52	303.56	-2.33	-77.85
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)=N1	REAL250004995327	0	36	0.0	-78.39	313.01	-1.32	-79.71
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)=N1	REAL250004995328	0	38	0.0	-66.53	316.74	-0.93	-67.46
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)=N1	REAL250004995329	0	38	0.0	-72.66	321.93	-1.77	-74.43
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)=N1	REAL250004995330	0	36	0.0	-58.87	306.34	-0.95	-59.82
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)=N1	REAL250004995331	0	36	0.0	-64.61	310.15	-0.75	-65.36
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=N1	REAL250004995332	0	33	0.0	-84.57	295.03	-2.04	-86.61
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=N1	REAL250004995333	0	33	0.0	-67.93	290.56	-1.43	-69.36
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)=N1	REAL250004995334	0	36	0.0	-50.36	302.79	-0.79	-51.15
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=N1	REAL250004995335	0	35	0.0	-65.14	301.20	-1.28	-66.42
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=N1	REAL250004995336	0	35	0.0	-73.58	309.40	-2.03	-75.61
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=N1	REAL250004995337	0	33	0.0	-55.32	303.29	-2.14	-57.46
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=N1	REAL250004995338	0	35	0.0	-47.35	307.78	-2.09	-49.44
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=N1	REAL250004995339	0	33	0.0	-61.03	300.38	-2.02	-63.05
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=N1	REAL250004995340	0	33	0.0	-47.91	296.39	-1.25	-49.16
CCC1=CSC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=N1	REAL250004995341	0	32	0.0	-71.43	295.72	-2.68	-74.11
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)N)=N1	REAL250004995342	0	28	-1.0	-49.21	270.47	-3.82	-53.03
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=N1	REAL250004995342	1	29	0.0	-52.32	273.78	-3.50	-55.82
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(N)C(C)C)=N1	REAL250004995343	0	34	-1.0	-52.73	305.26	-2.07	-54.80
CCC1=CSC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=N1	REAL250004995343	1	35	0.0	-51.85	307.04	-2.09	-53.94
CCC1=CSC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=N1	REAL250004995344	0	35	0.0	-76.20	317.22	-1.89	-78.09
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC)=N1	REAL250004995345	0	31	-1.0	-48.32	290.85	-2.98	-51.30
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC)=N1	REAL250004995345	1	32	0.0	-51.34	291.78	-2.63	-53.97
CCC1=CSC(S(=O)(=O)[N-]C(=O)CON)=N1	REAL250004995346	0	26	-1.0	-53.78	263.00	-3.06	-56.84
CCC1=CSC(S(=O)(=O)[N-]C(=O)C[NH2+]C)=N1	REAL250004995347	0	29	0.0	-49.63	274.41	-2.14	-51.77
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=N1	REAL250004995348	0	29	-1.0	-51.38	279.68	-2.85	-54.23
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC[NH2+]C)=N1	REAL250004995349	0	32	0.0	-61.52	295.96	-1.60	-63.12
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=N1	REAL250004995350	0	32	0.0	-48.53	291.37	-2.61	-51.14
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=N1	REAL250004995351	0	33	0.0	-60.62	296.71	-1.41	-62.03
CCC1=CSC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=N1	REAL250004995352	0	35	0.0	-46.04	313.26	-0.79	-46.83
CCC1=CSC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=N1	REAL250004995353	0	33	0.0	-42.82	305.83	-0.57	-43.39
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=N1	REAL250004995354	0	28	-1.0	-49.39	270.02	-3.77	-53.16
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=N1	REAL250004995354	1	29	0.0	-52.96	272.95	-3.38	-56.34
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)=N1	REAL250004995355	0	32	0.0	-45.38	291.05	-1.62	-47.00
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=N1	REAL250004995356	0	34	-1.0	-50.24	305.90	-2.32	-52.56
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=N1	REAL250004995356	1	35	0.0	-48.05	307.19	-2.06	-50.11
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=N1	REAL250004995357	0	33	0.0	-49.48	297.12	-1.26	-50.74
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=N1	REAL250004995358	0	28	-1.0	-51.19	270.23	-3.81	-55.00
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=N1	REAL250004995358	1	29	0.0	-49.36	273.15	-3.42	-52.78
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=N1	REAL250004995359	0	34	-1.0	-49.11	305.71	-2.37	-51.48
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=N1	REAL250004995359	1	35	0.0	-51.93	307.89	-1.70	-53.63
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995360	0	32	0.0	-48.13	296.09	-1.29	-49.42
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=N1	REAL250004995361	0	33	0.0	-69.69	300.30	-2.25	-71.94
CCCC(N)C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995362	0	34	-1.0	-49.45	312.60	-2.22	-51.67
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995362	1	35	0.0	-50.95	313.73	-1.92	-52.87
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)=N1	REAL250004995363	0	32	0.0	-48.10	291.29	-1.62	-49.72
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=N1	REAL250004995364	0	32	0.0	-67.20	291.61	-2.78	-69.98
CCC1=CSC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=N1	REAL250004995365	0	32	0.0	-47.22	291.13	-2.60	-49.82
CCC1=CSC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=N1	REAL250004995366	0	32	0.0	-46.03	291.13	-2.60	-48.63
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=N1	REAL250004995367	0	32	-1.0	-50.13	295.76	-2.41	-52.54
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=N1	REAL250004995367	1	33	0.0	-58.04	297.47	-2.07	-60.11
CCC1=CSC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=N1	REAL250004995368	0	33	0.0	-66.88	308.02	-2.99	-69.87
CCC1=CSC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=N1	REAL250004995369	0	35	0.0	-70.38	313.69	-1.95	-72.33
CCC1=CSC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=N1	REAL250004995370	0	35	0.0	-46.58	306.58	-2.00	-48.58
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H](N)CC)=N1	REAL250004995371	0	31	-1.0	-49.47	290.65	-2.94	-52.41
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC)=N1	REAL250004995371	1	32	0.0	-47.45	291.99	-2.68	-50.13
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(N)COC)=N1	REAL250004995372	0	32	-1.0	-50.41	303.56	-4.70	-55.11
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=N1	REAL250004995373	0	33	0.0	-61.49	298.52	-1.68	-63.17
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)=N1	REAL250004995374	0	33	0.0	-63.73	306.36	-3.25	-66.98
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995375	0	31	0.0	-50.27	301.84	-0.80	-51.07
C#CCNCC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995375	1	30	-1.0	-52.70	298.86	-2.18	-54.88
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995376	0	35	0.0	-46.61	312.98	-0.78	-47.39
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C)=N1	REAL250004995377	0	35	0.0	-62.33	313.36	-0.90	-63.23
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C)=N1	REAL250004995378	0	35	0.0	-47.47	310.10	-0.92	-48.39
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=N1	REAL250004995379	0	33	0.0	-67.22	299.71	-2.28	-69.50
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=N1	REAL250004995380	0	35	0.0	-68.33	307.91	-2.16	-70.49
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=N1	REAL250004995381	0	32	-1.0	-49.20	301.73	-2.27	-51.47
CCC1=CSC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=N1	REAL250004995381	1	33	0.0	-47.95	302.68	-1.79	-49.74
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=N1	REAL250004995382	0	35	0.0	-73.23	312.90	-2.15	-75.38
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)=N1	REAL250004995383	0	32	0.0	-48.85	290.83	-1.58	-50.43
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)=N1	REAL250004995384	0	33	0.0	-56.62	301.58	-0.66	-57.28
CCC1=CSC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=N1	REAL250004995385	0	31	0.0	-67.72	291.20	-1.56	-69.28
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995386	0	32	-1.0	-52.33	302.40	-2.49	-54.82
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995386	1	33	0.0	-48.75	306.55	-2.17	-50.92
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=N1	REAL250004995387	0	32	-1.0	-54.68	296.15	-5.99	-60.67
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=N1	REAL250004995388	0	32	-1.0	-54.68	296.15	-5.99	-60.67
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995389	0	35	0.0	-59.17	317.65	-0.75	-59.92
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=N1	REAL250004995390	0	32	0.0	-71.02	302.19	-2.64	-73.66
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=N1	REAL250004995391	0	29	-1.0	-55.43	282.76	-2.30	-57.73
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=N1	REAL250004995392	0	29	-1.0	-52.59	283.66	-2.35	-54.94
CCC1=CSC(S(=O)(=O)[N-]C(=O)CCCON)=N1	REAL250004995393	0	32	-1.0	-53.76	305.45	-2.64	-56.40
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H](N)COC)=N1	REAL250004995394	0	32	-1.0	-47.47	303.83	-4.75	-52.22
CCC1=CSC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=N1	REAL250004995395	0	32	-1.0	-55.56	299.37	-1.61	-57.17
CCC1=CSC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC)=N1	REAL250004995396	0	35	0.0	-46.31	309.58	-1.80	-48.11
CCC1=CSC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC)=N1	REAL250004995397	0	35	0.0	-45.03	309.58	-1.80	-46.83
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=N1	REAL250004995398	0	28	-1.0	-45.02	276.71	-3.67	-48.69
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995399	0	34	-1.0	-52.86	310.20	-2.20	-55.06
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC(CC)=CS1	REAL250004995399	1	35	0.0	-51.91	313.28	-1.87	-53.78
CCC1=CSC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=N1	REAL250004995400	0	30	0.0	-69.43	284.12	-2.66	-72.09
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C(C)=C1	REAL250004995401	0	36	-1.0	-48.49	307.40	-1.13	-49.62
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C(C)=C1	REAL250004995401	1	37	0.0	-46.64	310.71	-0.81	-47.45
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C(C)=C1	REAL250004995402	0	34	-1.0	-49.88	299.93	-0.37	-50.25
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C)C(C)=C1	REAL250004995403	0	37	0.0	-43.85	311.33	0.55	-43.30
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C(C)=C1	REAL250004995404	0	37	-1.0	-47.10	317.05	-0.22	-47.32
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C(C)=C1	REAL250004995405	0	36	-1.0	-48.27	307.10	-1.08	-49.35
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C(C)=C1	REAL250004995405	1	37	0.0	-46.50	310.33	-0.75	-47.25
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C(C)=C1	REAL250004995406	0	36	-1.0	-48.35	307.11	-1.07	-49.42
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C(C)=C1	REAL250004995406	1	37	0.0	-46.67	310.32	-0.75	-47.42
CCOC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(C)=C1	REAL250004995407	0	38	0.0	-63.50	321.50	-0.03	-63.53
C=CCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004995408	0	39	0.0	-46.85	310.52	0.35	-46.50
C=CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004995409	0	38	0.0	-41.61	302.84	-1.33	-42.94
C=CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004995410	0	40	0.0	-42.00	314.47	0.97	-41.03
C=CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1CCCCC1	REAL250004995411	0	43	0.0	-42.48	336.63	1.77	-40.71
C=CCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004995412	0	35	0.0	-73.52	283.66	0.04	-73.48
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C(C)[NH3+])=N1	REAL250004995413	0	33	0.0	-73.15	303.44	-1.62	-74.77
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C(C)N)=N1	REAL250004995413	1	32	-1.0	-54.06	299.98	-1.93	-55.99
C=CCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC1CC2	REAL250004995414	0	37	-1.0	-52.33	292.01	-0.02	-52.35
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004995414	1	38	0.0	-51.10	294.68	0.32	-50.78
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1F	REAL250004995415	0	30	-1.0	-51.73	277.72	-0.17	-51.90
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCCC2	REAL250004995416	0	41	0.0	-60.77	314.75	1.51	-59.26
C=CCS(=O)(=O)[N-]C(=O)C1CC(C2=CC=CC=C2)C[NH2+]1	REAL250004995417	0	38	0.0	-43.68	321.57	2.61	-41.07
C=CCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004995418	0	38	0.0	-46.75	305.99	-0.07	-46.82
C=CCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004995419	0	35	0.0	-65.90	285.19	0.98	-64.92
C=CCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004995420	0	38	0.0	-76.72	311.55	0.71	-76.01
C=CCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CS1	REAL250004995421	0	29	-1.0	-46.10	282.66	-2.50	-48.60
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004995422	0	36	0.0	-47.63	311.64	-0.61	-48.24
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004995423	0	28	0.0	-81.82	271.20	-0.87	-82.69
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2OCC[NH2+]CC2=C1	REAL250004995424	0	36	0.0	-70.75	307.85	0.89	-69.86
C=CCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004995425	0	35	0.0	-63.46	296.96	0.57	-62.89
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004995426	0	40	0.0	-69.29	314.26	1.54	-67.75
C=CCS(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004995427	0	40	0.0	-71.50	314.43	1.57	-69.93
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004995428	0	30	0.0	-81.35	285.46	-2.40	-83.75
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)N)=N1	REAL250004995428	1	29	-1.0	-53.56	282.19	-2.75	-56.31
C=CCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004995429	0	32	0.0	-39.93	279.23	0.48	-39.45
C=CCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2[NH2+]1	REAL250004995430	0	41	0.0	-44.76	316.56	2.08	-42.68
C=CCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004995431	0	38	0.0	-62.86	297.14	1.23	-61.63
C=CCS(=O)(=O)[N-]C(=O)C(N)C1CCCCCC1	REAL250004995432	0	39	-1.0	-46.49	306.52	0.30	-46.19
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004995432	1	40	0.0	-44.92	306.98	1.06	-43.86
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]CC2)=NO1	REAL250004995433	0	37	0.0	-73.71	317.66	0.73	-72.98
C=CCS(=O)(=O)[N-]C(=O)CC1CNC2=CC=CC=C21	REAL250004995434	0	34	-1.0	-47.28	298.45	1.62	-45.66
C=CCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004995435	0	37	0.0	-41.29	286.57	-0.18	-41.47
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004995436	0	34	0.0	-82.84	295.80	0.17	-82.67
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNCC2=N1	REAL250004995436	1	33	-1.0	-55.32	292.64	-1.22	-56.54
C=CCS(=O)(=O)[N-]C(=O)C(N)CCCCCCCC	REAL250004995437	0	44	-1.0	-45.00	366.45	2.12	-42.88
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCCCCC	REAL250004995437	1	45	0.0	-45.06	367.58	2.42	-42.64
C=CCOC(=O)[C@@H](N)CC(=O)[N-]S(=O)(=O)CC=C	REAL250004995438	0	33	-1.0	-46.56	305.78	-0.94	-47.50
C=CCOC(=O)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC=C	REAL250004995438	1	34	0.0	-38.38	306.50	-0.61	-38.99
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004995439	0	33	-1.0	-47.91	294.24	1.37	-46.54
C=CCS(=O)(=O)[N-]C(=O)CCCCC1CC[NH2+]CC1	REAL250004995440	0	43	0.0	-73.26	344.75	2.74	-70.52
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004995441	0	35	0.0	-91.23	302.98	1.19	-90.04
C=CCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004995442	0	38	0.0	-56.00	306.02	-0.31	-56.31
C=CCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004995443	0	35	0.0	-52.16	294.10	-0.98	-53.14
C=CCS(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004995444	0	33	-1.0	-49.42	301.32	-0.49	-49.91
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004995444	1	34	0.0	-56.48	302.48	-0.20	-56.68
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C1=CC=CC=C1	REAL250004995445	0	40	0.0	-37.76	321.37	1.71	-36.05
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC2CCC[NH2+]2)N=N1	REAL250004995446	0	37	0.0	-66.05	320.18	-0.42	-66.47
C=CCS(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004995447	0	31	-1.0	-45.37	275.91	-3.40	-48.77
C=CCS(=O)(=O)[N-]C(=O)CN1CCCCC([NH3+])C1=O	REAL250004995448	0	38	0.0	-64.95	315.40	-0.99	-65.94
C=CCS(=O)(=O)[N-]C(=O)C1CC2C[NH2+]CC(C1)C2=O	REAL250004995449	0	37	0.0	-68.89	296.93	0.59	-68.30
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004995450	0	39	0.0	-41.30	296.06	0.03	-41.27
C=CCS(=O)(=O)[N-]C(=O)CCNC(=O)C([NH3+])C(C)C	REAL250004995451	0	40	0.0	-73.26	334.56	-2.00	-75.26
C=CCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004995452	0	35	0.0	-51.01	288.59	1.00	-50.01
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2CCC[NH2+]C2)N=C1	REAL250004995453	0	38	0.0	-76.57	323.19	0.54	-76.03
C=CCS(=O)(=O)[N-]C(=O)CCNC(=O)C1CCC[NH2+]1	REAL250004995454	0	38	0.0	-68.48	323.82	-1.68	-70.16
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC[NH2+]C	REAL250004995455	0	37	0.0	-47.57	314.19	2.55	-45.02
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004995456	0	35	0.0	-66.86	302.94	-1.11	-67.97
C=CCS(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004995456	1	35	0.0	-86.17	304.12	-0.91	-87.08
C=CCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004995457	0	34	0.0	-75.62	308.28	-0.08	-75.70
C=CCS(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004995458	0	34	-1.0	-50.46	286.10	-0.22	-50.68
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004995458	1	35	0.0	-49.20	290.97	0.20	-49.00
C=CCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004995459	0	33	0.0	-81.79	290.44	1.17	-80.62
C=CCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004995460	0	39	0.0	-47.56	302.90	0.03	-47.53
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004995461	0	38	0.0	-72.81	313.57	1.91	-70.90
C=CCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004995462	0	31	0.0	-63.30	266.79	-0.24	-63.54
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CCCC[NH3+])N=N1	REAL250004995463	0	36	0.0	-85.14	322.14	-2.00	-87.14
C=CCS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004995464	0	33	-1.0	-44.67	292.55	-2.61	-47.28
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004995465	0	37	0.0	-46.15	288.61	-0.12	-46.27
C=CCS(=O)(=O)[N-]C(=O)CC1CNCCS1(=O)=O	REAL250004995466	0	33	-1.0	-61.02	292.38	-3.62	-64.64
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004995467	0	30	-1.0	-50.88	272.06	0.36	-50.52
C=CCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004995468	0	33	0.0	-59.18	273.15	0.51	-58.67
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004995469	0	35	0.0	-37.51	294.75	1.33	-36.18
C=CCS(=O)(=O)[N-]C(=O)CNC1=CC=CC(OC)=C1	REAL250004995470	0	34	-1.0	-47.84	303.53	0.20	-47.64
C=CCS(=O)(=O)[N-]C(=O)C(C)N1CCNCC1=O	REAL250004995471	0	34	-1.0	-59.09	290.06	-1.60	-60.69
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)N1C=C(N)C=N1	REAL250004995472	0	33	-1.0	-49.02	294.51	-1.15	-50.17
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)N1C=CC(N)=N1	REAL250004995473	0	33	-1.0	-48.24	294.28	-0.16	-48.40
C=CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004995474	0	36	0.0	-46.98	285.12	-0.83	-47.81
C=CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004995475	0	35	0.0	-42.54	286.13	0.58	-41.96
C=CCS(=O)(=O)[N-]C(=O)C1CNCCS1(=O)=O	REAL250004995476	0	30	-1.0	-61.73	276.73	-4.70	-66.43
C=CCS(=O)(=O)[N-]C(=O)C1=CN=NN1C1CC[NH2+]CC1	REAL250004995477	0	37	0.0	-72.91	314.33	-0.12	-73.03
C=CCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004995478	0	35	0.0	-47.85	294.85	-1.18	-49.03
C=CCS(=O)(=O)[N-]C(=O)C1CC2=C(C)C=CC=C2N1	REAL250004995479	0	34	-1.0	-50.28	300.05	1.81	-48.47
C=CCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004995480	0	35	0.0	-71.78	296.49	1.11	-70.67
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC2=C1CC[NH2+]C2	REAL250004995481	0	38	0.0	-65.72	317.99	2.56	-63.16
C=CCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004995482	0	33	0.0	-56.81	276.93	-1.72	-58.53
C=CCS(=O)(=O)[N-]C(=O)C1=C(C2CC[NH2+]CC2)OC=N1	REAL250004995483	0	37	0.0	-73.13	315.38	-1.87	-75.00
C=CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004995484	0	35	0.0	-56.91	280.22	-1.51	-58.42
C=CCS(=O)(=O)[N-]C(=O)C(N)CC(=C)Cl	REAL250004995485	0	27	-1.0	-43.92	266.92	-1.46	-45.38
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004995486	0	31	0.0	-80.33	280.41	-1.20	-81.53
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(CN)O1	REAL250004995486	1	30	-1.0	-52.33	276.95	-1.61	-53.94
C=CCS(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004995487	0	36	0.0	-49.07	300.29	-2.41	-51.48
C=CCS(=O)(=O)[N-]C(=O)C1(COC)CNCCO1	REAL250004995487	1	35	-1.0	-49.04	297.22	-3.77	-52.81
C=CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC1S(C)(=O)=O	REAL250004995488	0	34	0.0	-44.12	308.10	-4.16	-48.28
C=CCS(=O)(=O)[N-]C(=O)C1=CN2C=C(C[NH3+])C=CC2=N1	REAL250004995489	0	34	0.0	-101.11	308.26	0.35	-100.76
C=CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004995490	0	31	0.0	-46.32	274.66	-1.77	-48.09
C=CCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004995491	0	35	0.0	-58.87	293.67	1.01	-57.86
C=CCS(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004995492	0	38	0.0	-40.63	289.14	-0.70	-41.33
C=CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004995493	0	28	0.0	-58.65	258.42	-1.54	-60.19
C=CCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004995494	0	35	0.0	-57.49	283.48	0.70	-56.79
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C=CC	REAL250004995495	0	35	0.0	-61.20	299.18	1.01	-60.19
C=CCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004995496	0	37	0.0	-68.19	289.34	-0.09	-68.28
C=CCS(=O)(=O)[N-]C(=O)CCC1=C(N)C=NN1C	REAL250004995497	0	33	-1.0	-47.23	298.13	-1.12	-48.35
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1OCC[NH2+]C	REAL250004995498	0	38	0.0	-58.10	328.36	2.67	-55.43
C=CCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004995499	0	34	0.0	-89.01	304.87	-1.33	-90.34
C=CCS(=O)(=O)[N-]C(=O)[C@@]1(C2=CC=CC=C2)C[C@H]([NH3+])C1	REAL250004995500	0	38	0.0	-64.58	317.80	1.92	-62.66
C=CCS(=O)(=O)[N-]C(=O)C1CC2=C(F)C=C(C)C=C2N1	REAL250004995501	0	34	-1.0	-49.37	307.43	1.89	-47.48
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)C[NH2+]CC2C#N	REAL250004995502	0	36	0.0	-58.09	301.43	0.62	-57.47
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1OCC[NH2+]C2	REAL250004995503	0	36	0.0	-78.88	305.91	1.98	-76.90
C=CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2CCCCC21	REAL250004995504	0	41	0.0	-44.36	310.69	2.52	-41.84
C=CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCCCCC1	REAL250004995505	0	43	0.0	-53.72	323.32	1.80	-51.92
C=CCS(=O)(=O)[N-]C(=O)C1NCCOC2=CC=CC=C21	REAL250004995506	0	35	-1.0	-51.27	296.80	-0.33	-51.60
C=CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCOC2=CC=CC=C21	REAL250004995506	1	36	0.0	-39.69	302.84	0.97	-38.72
C=CCS(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004995507	0	35	0.0	-83.29	302.30	-1.45	-84.74
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004995508	0	30	0.0	-85.94	287.35	-2.31	-88.25
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004995509	0	31	0.0	-86.76	279.58	0.06	-86.70
C=CCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004995510	0	33	-1.0	-48.79	294.92	0.42	-48.37
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004995511	0	34	-1.0	-49.70	297.46	0.77	-48.93
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004995511	1	35	0.0	-39.85	299.74	2.12	-37.73
C=CCS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004995512	0	30	-1.0	-47.64	273.47	-0.34	-47.98
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004995513	0	37	0.0	-42.80	315.54	1.59	-41.21
C=CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004995514	0	34	0.0	-40.57	294.34	0.83	-39.74
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004995515	0	31	0.0	-76.76	279.59	0.05	-76.71
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004995516	0	30	-1.0	-54.94	271.63	0.65	-54.29
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004995517	0	30	-1.0	-55.97	271.52	0.67	-55.30
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004995518	0	30	-1.0	-50.26	276.24	0.48	-49.78
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004995519	0	30	-1.0	-50.36	276.25	0.47	-49.89
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004995520	0	31	-1.0	-55.56	278.74	1.21	-54.35
C=CCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004995521	0	35	0.0	-65.71	288.49	1.08	-64.63
C=CCS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004995522	0	30	-1.0	-45.85	274.04	0.90	-44.95
C=CCS(=O)(=O)[N-]C(=O)C1(N2C=CC=N2)CC[NH2+]CC1	REAL250004995523	0	38	0.0	-63.24	314.16	0.75	-62.49
C=CCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004995524	0	35	0.0	-52.26	280.56	-1.47	-53.73
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC=CC=C2C=C1N	REAL250004995525	0	33	-1.0	-50.04	295.15	2.46	-47.58
C=CCS(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004995526	0	30	-1.0	-45.68	282.19	-1.33	-47.01
C=CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004995526	1	31	0.0	-47.77	283.32	-1.02	-48.79
C=CCS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004995527	0	30	-1.0	-47.60	273.50	-0.35	-47.95
C=CCS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004995528	0	30	-1.0	-45.78	282.19	-1.33	-47.11
C=CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004995528	1	31	0.0	-47.95	283.32	-1.02	-48.97
C=CCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004995529	0	37	0.0	-68.11	301.59	1.16	-66.95
C=CCS(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004995530	0	34	-1.0	-52.43	293.26	1.12	-51.31
C=CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004995530	1	35	0.0	-42.69	293.87	2.67	-40.02
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CC[NH2+]CC2)O1	REAL250004995531	0	37	0.0	-79.75	320.03	-1.38	-81.13
C=CCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004995532	0	33	-1.0	-48.74	294.92	0.42	-48.32
C=CCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004995533	0	37	0.0	-70.86	301.76	1.19	-69.67
C=CCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004995534	0	35	0.0	-70.08	295.89	0.10	-69.98
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C2CC[NH2+]CC2)N=N1	REAL250004995535	0	37	0.0	-83.09	318.16	-0.94	-84.03
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CN1C1CC[NH2+]CC1	REAL250004995536	0	39	0.0	-83.57	323.03	2.83	-80.74
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004995537	0	30	-1.0	-50.05	273.49	-0.34	-50.39
C=CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004995538	0	34	0.0	-59.50	295.60	0.47	-59.03
C=CCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1Cl	REAL250004995539	0	27	-1.0	-53.36	266.37	0.36	-53.00
C=CCS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004995540	0	37	0.0	-65.45	316.65	1.55	-63.90
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004995541	0	27	-1.0	-48.48	259.30	-0.00	-48.48
C=CCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL250004995542	0	31	0.0	-51.34	277.59	0.00	-51.34
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004995543	0	26	-1.0	-53.84	262.37	-3.46	-57.30
C=CCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004995543	1	27	0.0	-80.47	265.84	-3.06	-83.53
C=CCS(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004995544	0	26	-1.0	-46.78	258.21	-1.76	-48.54
C=CCS(=O)(=O)[N-]C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004995545	0	34	-1.0	-49.10	298.15	0.76	-48.34
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1OC	REAL250004995546	0	34	-1.0	-53.30	300.10	-0.73	-54.03
C=CCS(=O)(=O)[N-]C(=O)[C@@H](N)CCS(C)(=O)=O	REAL250004995547	0	32	-1.0	-61.43	299.14	-5.04	-66.47
C=CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004995548	0	37	0.0	-42.93	315.56	1.58	-41.35
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(N)S1	REAL250004995549	0	26	-1.0	-51.32	257.23	-1.38	-52.70
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004995550	0	34	0.0	-43.33	300.91	-0.19	-43.52
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1Cl	REAL250004995551	0	27	-1.0	-53.86	266.25	0.36	-53.50
C=CCC1(C(=O)[N-]S(=O)(=O)CC=C)CCC[NH2+]1	REAL250004995552	0	35	0.0	-44.85	291.50	1.53	-43.32
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC(Cl)=C1	REAL250004995553	0	30	-1.0	-44.81	290.22	0.16	-44.65
C=CCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004995554	0	40	0.0	-51.13	301.77	0.47	-50.66
C=CCS(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004995555	0	31	-1.0	-58.56	276.91	-2.88	-61.44
C=CCS(=O)(=O)[N-]C(=O)C1(N)CC(OCC)C1(C)C	REAL250004995556	0	40	-1.0	-48.43	326.92	-0.46	-48.89
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004995557	0	28	-1.0	-56.14	262.50	-1.72	-57.86
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004995558	0	34	-1.0	-55.23	291.18	1.93	-53.30
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004995559	0	35	0.0	-59.97	293.79	2.36	-57.61
C=CCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004995560	0	35	0.0	-42.28	298.53	-0.52	-42.80
C=CCS(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004995561	0	37	0.0	-61.55	312.37	-3.18	-64.73
C=CCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004995562	0	37	0.0	-42.78	315.54	1.59	-41.19
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004995563	0	27	-1.0	-44.64	254.93	0.25	-44.39
C=CCS(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004995564	0	37	0.0	-39.58	305.29	1.33	-38.25
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004995565	0	35	0.0	-79.02	299.73	2.10	-76.92
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004995566	0	35	0.0	-71.06	294.13	2.04	-69.02
C=CCS(=O)(=O)[N-]C(=O)C(N)CC1CCCCC1	REAL250004995567	0	39	-1.0	-45.36	317.82	0.63	-44.73
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004995567	1	40	0.0	-44.48	318.87	0.90	-43.58
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1C	REAL250004995568	0	33	-1.0	-49.22	286.35	0.68	-48.54
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(C)C=C1	REAL250004995569	0	33	-1.0	-47.96	294.90	0.34	-47.62
C=CCS(=O)(=O)[N-]C(=O)C1=NOC2(C1)CCC[NH2+]C2	REAL250004995570	0	36	0.0	-69.82	305.99	-0.70	-70.52
C=CCS(=O)(=O)[N-]C(=O)CCC1=CN=C(N)S1	REAL250004995571	0	29	-1.0	-48.76	282.60	-0.41	-49.17
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004995572	0	31	0.0	-70.93	270.74	-0.17	-71.10
C=CCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004995573	0	35	0.0	-46.46	295.62	1.40	-45.06
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004995574	0	29	0.0	-69.15	269.92	-2.74	-71.89
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004995574	1	28	-1.0	-45.89	266.46	-3.14	-49.03
C=CCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004995575	0	30	-1.0	-53.00	269.87	0.51	-52.49
C=CCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004995576	0	39	0.0	-39.24	308.95	1.43	-37.81
C=CCS(=O)(=O)[N-]C(=O)C(NC)C1=CN(C)N=C1	REAL250004995577	0	33	-1.0	-52.20	300.33	-1.76	-53.96
C=CCS(=O)(=O)[N-]C(=O)C([NH2+]C)C1=CN(C)N=C1	REAL250004995577	1	34	0.0	-44.82	299.48	-0.53	-45.35
C=CCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250004995578	0	31	-1.0	-52.78	285.78	-2.38	-55.16
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004995579	0	26	-1.0	-53.97	261.12	-3.43	-57.40
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004995580	0	30	0.0	-84.84	279.14	-3.55	-88.39
C=CCS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004995581	0	35	0.0	-38.44	301.17	1.99	-36.45
C=CCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC(OC)=C1	REAL250004995582	0	37	-1.0	-47.63	326.74	-0.25	-47.88
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC(OC)=C1	REAL250004995583	0	34	-1.0	-50.96	302.99	-1.05	-52.01
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(F)C=C1F	REAL250004995584	0	30	-1.0	-47.40	284.88	-0.20	-47.60
C=CCS(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004995585	0	31	-1.0	-51.14	278.19	0.90	-50.24
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004995586	0	32	0.0	-81.65	282.67	1.33	-80.32
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CC[NH2+]C2)S1	REAL250004995587	0	32	0.0	-79.55	291.78	1.20	-78.35
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1Cl	REAL250004995588	0	30	-1.0	-50.66	288.14	0.97	-49.69
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=CC=C2)CC[NH2+]C1	REAL250004995589	0	38	0.0	-59.82	313.98	2.48	-57.34
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004995590	0	30	-1.0	-48.60	272.86	0.57	-48.03
C=CCS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004995591	0	38	0.0	-61.86	317.20	0.80	-61.06
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004995592	0	31	-1.0	-55.85	278.75	1.20	-54.65
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004995593	0	31	0.0	-43.32	271.09	0.09	-43.23
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004995594	0	30	0.0	-68.53	274.92	-1.78	-70.31
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004995594	1	29	-1.0	-48.83	271.46	-2.19	-51.02
C=CCS(=O)(=O)[N-]C(=O)C(N)C1(C(F)(F)F)CC1	REAL250004995595	0	30	-1.0	-47.58	277.59	-1.18	-48.76
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004995596	0	33	0.0	-84.34	300.64	-2.79	-87.13
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004995597	0	34	0.0	-85.33	297.29	0.77	-84.56
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004995598	0	31	-1.0	-54.35	276.70	1.15	-53.20
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004995599	0	29	-1.0	-55.92	269.73	-1.15	-57.07
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC)=C1	REAL250004995600	0	30	-1.0	-54.55	273.77	0.81	-53.74
C=CCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004995601	0	35	0.0	-61.11	277.96	0.57	-60.54
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC1=CC=CC=C1	REAL250004995602	0	40	0.0	-44.70	337.59	2.38	-42.32
C=CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC1=CC=CC=C1	REAL250004995603	0	40	0.0	-44.84	337.59	2.38	-42.46
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC([NH3+])CC2	REAL250004995604	0	41	0.0	-80.51	326.52	1.03	-79.48
C=CCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004995605	0	37	0.0	-39.14	303.30	1.08	-38.06
C=CCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004995606	0	38	0.0	-58.70	307.18	1.83	-56.87
C=CCS(=O)(=O)[N-]C(=O)C1CCCC12CC[NH2+]CC2	REAL250004995607	0	41	0.0	-66.03	314.52	1.73	-64.30
C=CCS(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004995608	0	36	-1.0	-48.04	290.09	-0.04	-48.08
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004995608	1	37	0.0	-50.72	291.02	0.15	-50.57
C=CCS(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004995609	0	32	-1.0	-48.49	270.57	-1.00	-49.49
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004995610	0	32	0.0	-43.89	288.12	0.61	-43.28
C=CCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004995611	0	37	0.0	-58.08	301.83	1.44	-56.64
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004995612	0	34	0.0	-89.23	301.10	0.84	-88.39
C=CCS(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC	REAL250004995613	0	32	-1.0	-53.33	290.96	-1.78	-55.11
C=CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004995613	1	33	0.0	-54.49	294.05	-1.45	-55.94
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH2+]CC2)S1	REAL250004995614	0	32	0.0	-81.79	291.79	1.18	-80.61
C=CCS(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004995615	0	29	-1.0	-46.75	268.54	-2.53	-49.28
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CCO2	REAL250004995616	0	36	0.0	-47.64	300.10	0.95	-46.69
C=CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004995617	0	37	0.0	-63.51	301.45	0.27	-63.24
C=CCS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004995618	0	31	-1.0	-53.42	278.47	-1.03	-54.45
C=CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004995619	0	33	0.0	-43.75	289.33	-1.37	-45.12
C=CCS(=O)(=O)[N-]C(=O)C1=C(N)C(C)=NS1	REAL250004995620	0	26	-1.0	-48.16	255.51	-1.73	-49.89
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(C[NH3+])C=C2)CC1	REAL250004995621	0	38	0.0	-81.89	323.09	2.47	-79.42
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(OC)C=C1	REAL250004995622	0	34	-1.0	-47.95	302.98	-1.05	-49.00
C=CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004995623	0	30	0.0	-43.51	270.41	-3.33	-46.84
C=CCS(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004995623	1	29	-1.0	-45.91	266.94	-3.72	-49.63
C=CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCCC1	REAL250004995624	0	43	0.0	-40.84	323.83	1.48	-39.36
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004995625	0	37	0.0	-61.34	286.67	0.48	-60.86
C=CCS(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004995626	0	35	0.0	-77.40	301.15	-1.43	-78.83
C=CCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004995627	0	30	0.0	-75.97	274.61	-1.76	-77.73
C=CCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004995628	0	34	0.0	-70.14	301.79	-2.56	-72.70
C=CCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCCN2)=N1	REAL250004995628	1	33	-1.0	-53.73	299.42	-3.87	-57.60
C=CCS(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004995629	0	26	-1.0	-41.23	254.17	-2.00	-43.23
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2S1	REAL250004995630	0	30	-1.0	-54.32	292.15	1.23	-53.09
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CN)S1	REAL250004995631	0	29	-1.0	-49.87	279.82	-2.65	-52.52
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004995631	1	30	0.0	-77.55	283.28	-2.25	-79.80
C=CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004995632	0	35	0.0	-54.97	288.29	-1.79	-56.76
C=CCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004995633	0	37	0.0	-57.98	301.82	1.44	-56.54
C=CCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004995634	0	36	-1.0	-45.80	290.95	-0.47	-46.27
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004995634	1	37	0.0	-51.71	300.22	-0.09	-51.80
C=CCS(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004995635	0	31	-1.0	-49.00	275.82	-0.59	-49.59
C=CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004995636	0	33	0.0	-74.16	285.97	-2.49	-76.65
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004995637	0	37	0.0	-58.48	289.46	-0.13	-58.61
C=CCS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004995638	0	37	0.0	-72.06	299.31	0.79	-71.27
C=CCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004995639	0	37	0.0	-53.37	299.63	0.38	-52.99
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004995640	0	31	0.0	-55.23	274.88	-0.22	-55.45
C=CCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004995641	0	32	0.0	-74.70	279.95	0.31	-74.39
C=CCS(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004995641	1	31	-1.0	-60.05	276.84	-1.04	-61.09
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1CCCCC1	REAL250004995642	0	43	0.0	-42.39	336.65	1.77	-40.62
C=CCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004995643	0	32	-1.0	-48.76	290.48	-0.93	-49.69
C=CCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=C1C	REAL250004995644	0	35	-1.0	-51.22	307.12	-0.82	-52.04
C=CCS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=NC=C1	REAL250004995645	0	35	-1.0	-46.64	313.74	-0.53	-47.17
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004995646	0	35	0.0	-60.05	286.98	0.59	-59.46
C=CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004995647	0	38	0.0	-66.87	302.46	-1.83	-68.70
C=CCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004995648	0	38	0.0	-81.60	316.57	-0.25	-81.85
C=CCS(=O)(=O)[N-]C(=O)C1(CC(F)F)CC[NH2+]CC1	REAL250004995649	0	37	0.0	-61.54	302.30	0.81	-60.73
C=CCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004995650	0	32	-1.0	-47.72	289.86	-1.36	-49.08
C=CCS(=O)(=O)[N-]C(=O)C(N)CC1CC=CCC1	REAL250004995651	0	37	-1.0	-45.17	310.17	0.56	-44.61
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004995651	1	38	0.0	-44.21	311.22	0.84	-43.37
C=CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004995652	0	35	0.0	-69.22	290.69	-2.39	-71.61
C=CCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004995653	0	37	0.0	-57.26	300.64	0.93	-56.33
C=CCS(=O)(=O)[N-]C(=O)C1NCC2=NC(C)=NC=C21	REAL250004995654	0	32	-1.0	-50.89	291.54	-2.16	-53.05
C=CCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004995655	0	35	0.0	-52.35	293.60	-1.01	-53.36
C=CCS(=O)(=O)[N-]C(=O)C1(N)CCOCC1(C)C	REAL250004995656	0	37	-1.0	-50.04	292.29	-1.85	-51.89
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004995656	1	38	0.0	-48.54	290.58	-1.59	-50.13
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004995657	0	37	0.0	-38.73	295.95	1.12	-37.61
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004995658	0	38	0.0	-60.71	294.52	1.25	-59.46
C=CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]C	REAL250004995659	0	37	0.0	-37.91	315.70	2.48	-35.43
C=CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]CC	REAL250004995660	0	40	0.0	-36.06	337.39	3.33	-32.73
C=CCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1CCCCC1	REAL250004995661	0	39	-1.0	-45.32	317.82	0.63	-44.69
C=CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004995661	1	40	0.0	-44.51	318.87	0.90	-43.61
C=CCS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=CC=N1	REAL250004995662	0	35	-1.0	-53.98	311.10	-0.58	-54.56
C=CCS(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004995663	0	29	-1.0	-47.48	269.20	-0.56	-48.04
C=CCS(=O)(=O)[N-]C(=O)[C@H](N)CCC1=CC=CC=C1	REAL250004995664	0	36	-1.0	-49.71	316.91	1.21	-48.50
C=CCS(=O)(=O)[N-]C(=O)[C@@H](N)CCC1=CC=CC=C1	REAL250004995665	0	36	-1.0	-46.40	318.86	1.24	-45.16
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004995666	0	32	0.0	-65.86	278.93	-1.65	-67.51
C=CCS(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004995666	1	31	-1.0	-55.00	275.77	-3.03	-58.03
C=CCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004995667	0	35	0.0	-81.39	284.23	-0.27	-81.66
C=CCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004995668	0	40	0.0	-42.35	320.03	1.18	-41.17
C=CCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004995669	0	28	0.0	-45.64	264.56	-0.99	-46.63
C=CCS(=O)(=O)[N-]C(=O)C(N)CC1CCCCO1	REAL250004995670	0	37	-1.0	-49.56	307.90	-0.91	-50.47
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004995670	1	38	0.0	-38.80	311.02	-0.59	-39.39
C=CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC(F)=C1	REAL250004995671	0	34	0.0	-44.29	300.75	0.90	-43.39
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004995672	0	35	0.0	-60.18	291.97	0.97	-59.21
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2CCC2)[NH2+]C1	REAL250004995673	0	41	0.0	-52.44	329.41	2.47	-49.97
C=CCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004995674	0	35	0.0	-43.63	277.89	0.69	-42.94
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=C(C)N(C)N=C1	REAL250004995675	0	33	-1.0	-49.82	294.60	-2.13	-51.95
C=CCS(=O)(=O)[N-]C(=O)C=CC1=C(N)C=NN1CC	REAL250004995676	0	34	-1.0	-49.68	310.29	-0.41	-50.09
C=CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004995677	0	35	0.0	-58.89	286.35	-0.47	-59.36
C=CCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004995678	0	38	0.0	-38.64	310.35	1.78	-36.86
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004995679	0	35	0.0	-40.33	285.55	0.93	-39.40
C=CCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC(F)=C1	REAL250004995680	0	33	-1.0	-44.79	303.67	0.52	-44.27
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004995681	0	40	0.0	-40.46	311.54	1.09	-39.37
C=CCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C2=CC=CC=C21	REAL250004995682	0	38	0.0	-78.88	310.51	2.16	-76.72
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC[C@H]([NH3+])CC1	REAL250004995683	0	37	0.0	-73.54	292.93	-0.14	-73.68
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004995684	0	35	0.0	-38.82	295.15	1.26	-37.56
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C2CCC2)[NH2+]C1	REAL250004995685	0	41	0.0	-46.13	323.09	2.44	-43.69
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(N)N=C1C	REAL250004995686	0	28	-1.0	-46.07	260.35	-0.02	-46.09
C=CCS(=O)(=O)[N-]C(=O)C1=CC([C@H](C)[NH3+])=CC=C1OC	REAL250004995687	0	38	0.0	-89.14	324.60	1.18	-87.96
C=CCS(=O)(=O)[N-]C(=O)C1(CC(C)C)CC[NH2+]CC1	REAL250004995688	0	43	0.0	-58.10	320.09	2.70	-55.40
C=CCS(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004995689	0	30	-1.0	-43.40	278.13	-1.16	-44.56
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004995689	1	31	0.0	-51.32	274.07	-0.71	-52.03
C=CCOCC1(C(=O)[N-]S(=O)(=O)CC=C)CC[NH2+]C1	REAL250004995690	0	39	0.0	-55.84	327.76	0.55	-55.29
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004995691	0	38	0.0	-60.78	305.18	1.29	-59.49
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCCCC2	REAL250004995692	0	41	0.0	-42.05	319.95	1.92	-40.13
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=CN(C)N=C1C	REAL250004995693	0	33	-1.0	-51.45	296.06	-1.78	-53.23
C=CCS(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004995694	0	34	-1.0	-44.91	289.68	-2.16	-47.07
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004995694	1	35	0.0	-46.79	291.08	-2.04	-48.83
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](N)(C(=O)OC)C1	REAL250004995695	0	33	-1.0	-44.02	291.43	-1.37	-45.39
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004995695	1	34	0.0	-62.93	298.77	-1.29	-64.22
C=CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004995696	0	32	0.0	-39.35	276.70	-0.71	-40.06
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=C(Cl)S1	REAL250004995697	0	28	0.0	-68.22	285.00	-0.44	-68.66
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004995698	0	31	0.0	-40.56	269.71	0.14	-40.42
C=CCS(=O)(=O)[N-]C(=O)C1CCC2(CC[NH2+]C2)CC1	REAL250004995699	0	41	0.0	-76.14	320.01	1.78	-74.36
C=CCS(=O)(=O)[N-]C(=O)CC1(C(=C)F)C[NH2+]C1	REAL250004995700	0	32	0.0	-59.19	276.31	-0.31	-59.50
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004995701	0	35	0.0	-85.27	299.74	2.10	-83.17
C=CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004995702	0	37	0.0	-60.32	297.25	0.72	-59.60
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(Cl)C=C1	REAL250004995703	0	30	-1.0	-47.00	290.23	0.18	-46.82
C=CCS(=O)(=O)[N-]C(=O)CC1(C=C)CC[NH2+]CC1	REAL250004995704	0	38	0.0	-66.10	296.35	0.95	-65.15
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004995705	0	38	0.0	-41.47	304.57	1.37	-40.10
C=CCS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004995706	0	30	0.0	-45.82	282.08	0.27	-45.55
C=CCS(=O)(=O)[N-]C(=O)CNCCC(F)(F)F	REAL250004995706	1	29	-1.0	-45.22	279.08	-1.09	-46.31
C=CCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004995707	0	38	0.0	-42.91	303.56	1.37	-41.54
C=CCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004995708	0	38	0.0	-39.12	306.35	1.67	-37.45
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004995709	0	38	0.0	-63.02	315.75	1.81	-61.21
C=CCS(=O)(=O)[N-]C(=O)C1CCC(F)C(OC)N1	REAL250004995710	0	34	-1.0	-46.40	295.96	-2.63	-49.03
C=CCS(=O)(=O)[N-]C(=O)C(N)C1CC2CCC1C2	REAL250004995711	0	37	-1.0	-46.33	298.80	0.57	-45.76
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004995711	1	38	0.0	-46.45	300.26	0.76	-45.69
C=CCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004995712	0	30	0.0	-52.20	274.80	-2.06	-54.26
C=CCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004995712	1	29	-1.0	-48.24	271.51	-2.39	-50.63
C=CCS(=O)(=O)[N-]C(=O)C(N)(COC)C1=CC=CC=C1	REAL250004995713	0	37	-1.0	-53.64	318.11	-0.38	-54.02
C=CCC1(C(=O)[N-]S(=O)(=O)CC=C)CCC[NH2+]CC1	REAL250004995714	0	41	0.0	-47.27	307.63	2.31	-44.96
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004995715	0	35	0.0	-41.01	290.65	0.90	-40.11
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=CC(C)=CC(C)=C1	REAL250004995716	0	36	-1.0	-48.61	316.32	0.97	-47.64
C=CCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004995717	0	31	0.0	-52.80	267.44	-0.18	-52.98
C=CCS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=NN2C	REAL250004995718	0	34	-1.0	-56.02	299.62	-1.50	-57.52
C=CCS(=O)(=O)[N-]C(=O)C(N)C1CC1C1=CC=CC=C1	REAL250004995719	0	37	-1.0	-50.55	321.23	1.81	-48.74
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004995720	0	38	0.0	-54.58	297.89	1.19	-53.39
C=CCS(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004995721	0	30	-1.0	-53.73	272.75	-1.12	-54.85
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004995721	1	31	0.0	-49.68	275.76	-0.90	-50.58
C=CCS(=O)(=O)[N-]C(=O)C1CC2=CC=C(OC)N=C2N1	REAL250004995722	0	34	-1.0	-50.53	306.55	-1.16	-51.69
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C2CC[NH2+]CC2)C=C1	REAL250004995723	0	38	0.0	-92.71	322.37	0.52	-92.19
C=CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004995724	0	36	0.0	-47.77	311.64	-0.61	-48.38
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004995725	0	36	0.0	-71.32	305.02	1.62	-69.70
C=CCS(=O)(=O)[N-]C(=O)C12CC[NH2+]C1CCCCC2	REAL250004995726	0	41	0.0	-50.47	311.04	1.25	-49.22
C=CCS(=O)(=O)[N-]C(=O)[C@H](N)COCC1=CC=CC=C1	REAL250004995727	0	37	-1.0	-47.41	331.68	-0.25	-47.66
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004995728	0	37	0.0	-80.16	300.54	0.17	-79.99
C=CCS(=O)(=O)[N-]C(=O)[C@@H](N)COCC1=CC=CC=C1	REAL250004995729	0	37	-1.0	-45.63	332.19	-0.32	-45.95
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004995730	0	35	0.0	-77.52	299.91	0.85	-76.67
C=CCS(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004995731	0	36	-1.0	-47.51	282.75	0.41	-47.10
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004995731	1	37	0.0	-49.56	276.82	0.17	-49.39
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004995732	0	40	0.0	-52.63	307.45	1.25	-51.38
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=C(C)C=C(C)C=C1C	REAL250004995733	0	39	-1.0	-46.14	315.15	2.48	-43.66
C=CCS(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004995734	0	34	0.0	-52.69	305.21	-0.74	-53.43
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004995735	0	35	0.0	-45.29	278.34	0.84	-44.45
C=CCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CS1	REAL250004995736	0	30	-1.0	-44.96	287.84	-0.47	-45.43
C=CCS(=O)(=O)[N-]C(=O)CCCCCCCCC[NH3+]	REAL250004995737	0	45	0.0	-78.24	371.07	2.45	-75.79
C#CCC1(C(=O)[N-]S(=O)(=O)CC=C)CC[NH2+]CC1	REAL250004995738	0	36	0.0	-55.94	297.08	1.66	-54.28
C=CCS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)CN1	REAL250004995739	0	30	-1.0	-52.15	278.29	-5.34	-57.49
C=CCS(=O)(=O)[N-]C(=O)C1NCCC2=NN(C)C=C21	REAL250004995740	0	34	-1.0	-50.55	298.94	-1.54	-52.09
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCOCC2	REAL250004995741	0	39	0.0	-43.53	311.68	-0.46	-43.99
C=CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2(C)C	REAL250004995742	0	39	0.0	-75.64	318.13	-1.43	-77.07
C=CCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)ON	REAL250004995743	0	34	-1.0	-50.63	306.44	1.71	-48.92
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCOC2=C1	REAL250004995744	0	32	-1.0	-58.01	287.50	0.10	-57.91
C=CCS(=O)(=O)[N-]C(=O)C1(N)CCC(C(F)F)CC1	REAL250004995745	0	36	-1.0	-49.07	301.83	-0.23	-49.30
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C(F)F)CC1	REAL250004995745	1	37	0.0	-57.40	304.96	0.06	-57.34
C=CCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004995746	0	36	0.0	-75.00	304.09	-1.88	-76.88
C=CCS(=O)(=O)[N-]C(=O)C1=C(N)C=C(Cl)S1	REAL250004995747	0	24	-1.0	-47.53	257.02	-0.40	-47.93
C=CCS(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004995748	0	29	-1.0	-43.36	268.54	-2.44	-45.80
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004995748	1	30	0.0	-38.75	271.74	-2.11	-40.86
C=CCS(=O)(=O)[N-]C(=O)CC1CCC2=CC=CC=C2N1	REAL250004995749	0	37	-1.0	-49.12	316.56	2.76	-46.36
C=CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004995750	0	38	0.0	-58.92	311.17	1.71	-57.21
C=CCS(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2N1	REAL250004995751	0	31	-1.0	-52.37	287.25	-0.38	-52.75
C=CCS(=O)(=O)[N-]C(=O)C(N)C1CCC2=CC=CC=C21	REAL250004995752	0	37	-1.0	-52.27	311.07	1.92	-50.35
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=CC(C[NH3+])=C1	REAL250004995753	0	38	0.0	-76.07	329.88	2.00	-74.07
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1=CC=C(C[NH3+])C=C1	REAL250004995754	0	38	0.0	-85.62	329.88	2.01	-83.61
C=CCS(=O)(=O)[N-]C(=O)C(N)C(C)C1=CC=CC=C1	REAL250004995755	0	36	-1.0	-45.67	310.62	1.15	-44.52
C=CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004995756	0	35	0.0	-61.45	299.80	0.15	-61.30
C=CCS(=O)(=O)[N-]C(=O)C(N)C(CC)C1=CC=CC=C1	REAL250004995757	0	39	-1.0	-49.96	320.48	1.54	-48.42
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(OCC)C=C1	REAL250004995758	0	37	-1.0	-49.59	324.84	-0.13	-49.72
C=CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004995759	0	35	0.0	-43.60	278.10	0.42	-43.18
C=CCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004995760	0	35	0.0	-69.80	282.30	1.44	-68.36
C=CCS(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004995761	0	34	-1.0	-49.13	289.15	-2.05	-51.18
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004995762	0	35	0.0	-62.80	286.41	0.62	-62.18
C=CCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004995763	0	37	0.0	-61.32	313.96	1.28	-60.04
C=CCS(=O)(=O)[N-]C(=O)C1CNCCS(=O)(=O)C1	REAL250004995764	0	33	-1.0	-52.38	284.82	-4.63	-57.01
C=CCS(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004995765	0	34	-1.0	-51.10	282.63	-0.12	-51.22
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004995765	1	35	0.0	-50.40	285.21	-0.04	-50.44
C=CCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004995766	0	34	0.0	-77.16	301.97	0.64	-76.52
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004995767	0	38	0.0	-38.07	317.82	2.84	-35.23
C=CCS(=O)(=O)[N-]C(=O)C(N)CC1=CN(C)N=C1	REAL250004995768	0	33	-1.0	-50.51	298.24	-1.85	-52.36
C=CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004995769	0	38	0.0	-71.82	308.61	0.33	-71.49
C=CCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]CC1	REAL250004995770	0	41	0.0	-53.58	311.41	0.08	-53.50
C=CCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCC1	REAL250004995771	0	41	0.0	-55.20	318.05	2.47	-52.73
C=CCS(=O)(=O)[N-]C(=O)C1(N)CC2(C1)CCOCC2	REAL250004995772	0	38	-1.0	-49.03	308.55	-1.88	-50.91
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(C1)CCOCC2	REAL250004995772	1	39	0.0	-54.20	311.93	-1.63	-55.83
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004995773	0	39	0.0	-71.49	317.70	2.06	-69.43
C=CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004995774	0	31	0.0	-70.04	275.80	-0.49	-70.53
C=CCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004995774	1	30	-1.0	-54.03	272.71	-1.87	-55.90
C=CCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004995775	0	37	0.0	-57.77	299.73	0.69	-57.08
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004995776	0	37	0.0	-57.94	293.82	1.02	-56.92
C=CCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004995777	0	38	0.0	-40.60	306.68	1.63	-38.97
C=CCS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004995778	0	35	0.0	-59.64	291.18	0.64	-59.00
C=CCS(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004995779	0	36	-1.0	-45.78	304.22	-0.18	-45.96
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004995779	1	37	0.0	-45.72	306.76	0.17	-45.55
C=CCS(=O)(=O)[N-]C(=O)C(N)C1CC2(CCC2)C1	REAL250004995780	0	37	-1.0	-49.11	312.28	0.59	-48.52
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004995780	1	38	0.0	-46.14	315.13	0.98	-45.16
C=CCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004995781	0	38	0.0	-46.99	292.81	0.19	-46.80
C=CCS(=O)(=O)[N-]C(=O)C1CCNC2C1C2(F)F	REAL250004995782	0	31	-1.0	-51.46	275.35	-0.69	-52.15
C=CCS(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004995783	0	26	-1.0	-45.52	251.46	-2.39	-47.91
C=CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004995784	0	38	0.0	-57.19	311.93	0.56	-56.63
C=CCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004995785	0	34	0.0	-48.27	280.17	0.19	-48.08
C=CCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004995786	0	38	0.0	-82.76	302.23	0.11	-82.65
C=CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004995787	0	35	0.0	-43.73	285.46	1.05	-42.68
C=CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004995788	0	36	0.0	-70.49	289.83	1.43	-69.06
C=CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCOCC2	REAL250004995789	0	39	0.0	-59.14	312.64	-1.00	-60.14
C=CCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(CC1)OC2	REAL250004995790	0	39	0.0	-80.77	311.07	-1.21	-81.98
C=CCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004995791	0	34	-1.0	-48.07	296.90	1.92	-46.15
C=CCS(=O)(=O)[N-]C(=O)C(N)CCOC(C)C	REAL250004995792	0	36	-1.0	-49.36	311.30	-1.80	-51.16
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004995792	1	37	0.0	-47.12	314.39	-1.47	-48.59
C=CCS(=O)(=O)[N-]C(=O)C(N)CCOCC	REAL250004995793	0	33	-1.0	-49.29	291.03	-2.56	-51.85
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004995793	1	34	0.0	-46.89	294.12	-2.23	-49.12
C=CCS(=O)(=O)[N-]C(=O)C(N)CC1CCOCC1	REAL250004995794	0	37	-1.0	-47.74	305.76	-1.54	-49.28
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004995794	1	38	0.0	-47.05	309.08	-1.26	-48.31
C=CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004995795	0	31	0.0	-57.58	276.12	-5.17	-62.75
C=CCS(=O)(=O)[N-]C(=O)CC1(N)CS(=O)(=O)C1	REAL250004995795	1	30	-1.0	-49.17	277.79	-5.42	-54.59
C=CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2CCCCC12	REAL250004995796	0	41	0.0	-51.75	321.43	1.80	-49.95
C=CCS(=O)(=O)[N-]C(=O)C1=CN(C[C@@H]2CCC[NH2+]2)N=N1	REAL250004995797	0	37	0.0	-66.79	321.10	-0.45	-67.24
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=C1OC	REAL250004995798	0	35	0.0	-86.96	306.91	0.45	-86.51
C=CCS(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004995799	0	30	-1.0	-46.21	270.59	-1.44	-47.65
C=CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004995800	0	31	0.0	-43.14	273.57	0.07	-43.07
C=CCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004995800	1	30	-1.0	-46.13	270.44	-1.22	-47.35
C=CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004995801	0	38	0.0	-53.36	297.05	0.12	-53.24
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C(=C1)CCCC2[NH3+]	REAL250004995802	0	38	0.0	-88.73	316.84	1.83	-86.90
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004995803	0	35	0.0	-76.56	293.74	-2.28	-78.84
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004995804	0	38	0.0	-60.43	300.10	0.99	-59.44
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004995805	0	30	-1.0	-48.52	275.06	-2.86	-51.38
C=CCS(=O)(=O)[N-]C(=O)C12C[NH2+]CC1CCCCC2	REAL250004995806	0	41	0.0	-53.58	310.29	1.32	-52.26
C=CCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1C[NH2+]CC2	REAL250004995807	0	35	0.0	-71.18	301.73	-0.37	-71.55
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004995808	0	35	0.0	-78.57	310.89	0.43	-78.14
C=CCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004995809	0	34	0.0	-62.56	283.45	0.48	-62.08
C=CCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004995810	0	37	0.0	-76.87	292.40	-0.13	-77.00
C=CCS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004995811	0	35	0.0	-71.36	299.55	-1.81	-73.17
C=CCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])C(F)(F)CC1	REAL250004995812	0	37	0.0	-74.15	298.92	0.01	-74.14
C=CCS(=O)(=O)[N-]C(=O)C1CCC(N)C(F)(F)CC1	REAL250004995812	1	36	-1.0	-47.27	295.36	-0.32	-47.59
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H](C(C)(C)C)C1	REAL250004995813	0	43	0.0	-62.29	330.43	1.71	-60.58
C=CCS(=O)(=O)[N-]C(=O)C1CCNC2=CC=CC=C21	REAL250004995814	0	34	-1.0	-51.36	290.45	2.30	-49.06
C=CCS(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004995815	0	33	-1.0	-47.23	289.70	0.01	-47.22
C=CCS(=O)(=O)[N-]C(=O)C1=NC=C(N)C=C1Cl	REAL250004995816	0	26	-1.0	-56.50	262.17	-1.53	-58.03
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004995817	0	30	0.0	-82.66	275.52	-1.85	-84.51
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004995818	0	35	0.0	-55.15	294.03	2.00	-53.15
C=CCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC(C)=C1	REAL250004995819	0	37	0.0	-51.51	314.16	1.90	-49.61
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004995820	0	38	0.0	-57.88	288.33	0.57	-57.31
C=CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1CC2	REAL250004995821	0	41	0.0	-55.43	306.19	1.52	-53.91
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004995822	0	36	0.0	-37.54	296.89	-0.64	-38.18
C=CCS(=O)(=O)[N-]C(=O)C1=COC(C2CC[NH2+]CC2)=N1	REAL250004995823	0	37	0.0	-82.91	320.19	-1.96	-84.87
C=CCS(=O)(=O)[N-]C(=O)C1=CN([C@@H]2C[NH2+]C[C@H]2C)N=N1	REAL250004995824	0	37	0.0	-81.82	320.53	-1.06	-82.88
C=CCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@@H]2CC[C@@H](C2)C1	REAL250004995825	0	37	-1.0	-47.49	287.83	1.14	-46.35
C=CCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004995825	1	38	0.0	-45.77	292.46	0.71	-45.06
C=CCS(=O)(=O)[N-]C(=O)C12COC(C[NH3+])(C1)CCC2	REAL250004995826	0	39	0.0	-75.13	309.21	-1.32	-76.45
C=CCS(=O)(=O)[N-]C(=O)C1(N)CC2(CC(F)(F)C2)C1	REAL250004995827	0	34	-1.0	-46.17	304.43	0.06	-46.11
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CC(F)(F)C2)C1	REAL250004995827	1	35	0.0	-56.69	302.50	0.23	-56.46
C=CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004995828	0	37	0.0	-53.76	298.11	0.28	-53.48
C=CCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004995829	0	35	0.0	-59.76	284.67	1.11	-58.65
C=CCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(N)C=C2)CC1	REAL250004995830	0	34	-1.0	-51.91	297.35	2.31	-49.60
C=CCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004995831	0	35	0.0	-70.91	288.26	-1.12	-72.03
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004995832	0	35	0.0	-42.75	274.18	0.05	-42.70
C=CCS(=O)(=O)[N-]C(=O)C1CCC2(CC([NH3+])C2)CC1	REAL250004995833	0	41	0.0	-79.59	326.19	1.05	-78.54
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004995834	0	38	0.0	-74.32	306.39	1.46	-72.86
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004995835	0	35	0.0	-59.55	296.95	-0.45	-60.00
C=CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004995836	0	35	0.0	-42.73	289.14	1.74	-40.99
C=CCS(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004995837	0	30	-1.0	-46.66	272.50	-1.57	-48.23
C=CCS(=O)(=O)[N-]C(=O)C(N)CC1=CSC=C1	REAL250004995838	0	30	-1.0	-44.69	287.45	-0.63	-45.32
C=CCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H]1CC2=CC=CC=C2O1	REAL250004995839	0	35	-1.0	-50.50	311.41	-0.36	-50.86
C=CCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC(C2)C1	REAL250004995840	0	37	-1.0	-47.49	287.86	1.14	-46.35
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004995840	1	38	0.0	-46.02	292.47	0.71	-45.31
C=CCS(=O)(=O)[N-]C(=O)C12CCC(CC1[NH3+])C2(C)C	REAL250004995841	0	41	0.0	-60.26	308.55	0.81	-59.45
C=CCS(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004995842	0	31	-1.0	-44.18	274.45	-1.65	-45.83
C=CCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004995842	1	32	0.0	-54.69	277.45	-0.33	-55.02
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1F	REAL250004995843	0	27	-1.0	-51.48	262.89	0.07	-51.41
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004995844	0	34	0.0	-68.78	300.11	-0.95	-69.73
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=C1CC[NH2+]C2	REAL250004995845	0	35	0.0	-63.37	299.54	2.07	-61.30
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C2=C1CCNC2	REAL250004995845	1	34	-1.0	-46.57	296.33	0.67	-45.90
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH3+])C(C)=C1	REAL250004995846	0	37	0.0	-89.00	312.66	1.10	-87.90
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH2+]C)C(C)=C1	REAL250004995847	0	40	0.0	-82.16	335.27	2.94	-79.22
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004995848	0	35	0.0	-63.46	294.01	-1.27	-64.73
C=CCS(=O)(=O)[N-]C(=O)CCNOCC1=CC=CC=C1	REAL250004995849	0	37	-1.0	-49.56	334.39	1.78	-47.78
C=CCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004995850	0	35	0.0	-72.00	295.06	-2.13	-74.13
C=CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004995851	0	37	0.0	-49.03	313.04	1.94	-47.09
C=CCS(=O)(=O)[N-]C(=O)C1COC2(C1)CC[NH2+]CC2	REAL250004995852	0	39	0.0	-67.67	314.79	-0.08	-67.75
C=CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CCC1(F)F	REAL250004995853	0	37	0.0	-59.51	297.10	0.98	-58.53
C=CCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH2+]C)=C1	REAL250004995854	0	38	0.0	-73.04	332.63	2.31	-70.73
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004995855	0	35	0.0	-68.26	285.46	0.62	-67.64
C=CCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004995856	0	26	-1.0	-46.01	260.44	-2.56	-48.57
C=CCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004995857	0	38	0.0	-63.10	301.21	1.23	-61.87
C=CCS(=O)(=O)[N-]C(=O)C(N)CCC(F)(F)F	REAL250004995858	0	29	-1.0	-47.88	275.14	-1.42	-49.30
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004995858	1	30	0.0	-50.72	278.22	-1.10	-51.82
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(CN)=N1	REAL250004995859	0	29	-1.0	-55.66	279.41	-2.71	-58.37
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004995859	1	30	0.0	-79.69	282.88	-2.31	-82.00
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004995860	0	35	0.0	-56.47	292.53	0.60	-55.87
C=CCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004995861	0	37	0.0	-42.77	287.49	1.57	-41.20
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]C[C@@H]1C1=CC=CC=C1	REAL250004995862	0	38	0.0	-56.08	319.72	2.42	-53.66
C=CCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004995863	0	35	0.0	-44.81	289.64	1.36	-43.45
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)N1	REAL250004995864	0	30	-1.0	-51.31	280.89	-0.98	-52.29
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCOC2=C1	REAL250004995865	0	36	0.0	-83.92	307.89	0.88	-83.04
C=CCS(=O)(=O)[N-]C(=O)C1=C(N)SC2=CC=CN=C21	REAL250004995866	0	29	-1.0	-62.83	286.38	-0.73	-63.56
C=CCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004995867	0	37	0.0	-67.68	294.15	0.50	-67.18
C=CCS(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004995868	0	34	-1.0	-46.77	286.56	-0.12	-46.89
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004995868	1	35	0.0	-46.29	288.51	0.48	-45.81
C=CCS(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004995869	0	31	-1.0	-40.97	265.55	0.16	-40.81
C=CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004995869	1	32	0.0	-43.94	268.66	0.44	-43.50
C=CCS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2N1	REAL250004995870	0	34	-1.0	-49.44	298.41	1.74	-47.70
C=CCS(=O)(=O)[N-]C(=O)[C@@]12CCCC[C@H]1[NH2+]CCC2	REAL250004995871	0	41	0.0	-45.51	310.02	1.95	-43.56
C=CCS(=O)(=O)[N-]C(=O)[C@@H](N)CSCC	REAL250004995872	0	30	-1.0	-44.19	282.39	-1.21	-45.40
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004995873	0	27	-1.0	-58.13	257.47	-0.02	-58.15
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CC[NH3+])S1	REAL250004995874	0	33	0.0	-82.77	304.79	-1.50	-84.27
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004995875	0	35	0.0	-63.99	284.37	0.64	-63.35
C=CCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004995876	0	38	0.0	-58.41	298.13	1.45	-56.96
C=CCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004995877	0	30	0.0	-63.72	285.99	-2.15	-65.87
C=CCS(=O)(=O)[N-]C(=O)CC1=CSC(CN)=N1	REAL250004995877	1	29	-1.0	-52.48	282.54	-2.56	-55.04
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004995878	0	26	-1.0	-50.43	262.81	-3.23	-53.66
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004995878	1	27	0.0	-77.75	266.28	-2.83	-80.58
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004995879	0	31	0.0	-69.24	279.06	-1.87	-71.11
C=CCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004995879	1	30	-1.0	-49.39	275.59	-2.27	-51.66
C=CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004995880	0	40	0.0	-54.48	317.84	1.62	-52.86
C=CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004995881	0	39	0.0	-53.05	305.93	0.58	-52.47
C=CCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004995882	0	30	-1.0	-54.69	276.12	-2.11	-56.80
C=CCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004995882	1	30	-1.0	-47.26	276.79	-2.06	-49.32
C=CCS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004995883	0	38	0.0	-71.43	317.32	0.81	-70.62
C=CCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=C(C)C=C1	REAL250004995884	0	40	0.0	-71.72	337.23	1.89	-69.83
C=CCS(=O)(=O)[N-]C(=O)[C@H](N)CCS(C)(=O)=O	REAL250004995885	0	32	-1.0	-56.78	301.09	-5.01	-61.79
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004995886	0	38	0.0	-72.97	306.08	1.49	-71.48
C=CCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004995887	0	38	0.0	-72.80	313.56	1.88	-70.92
C=CCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004995888	0	30	0.0	-85.94	278.52	-1.85	-87.79
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004995889	0	33	0.0	-42.21	289.25	-0.97	-43.18
C=CCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCC2=NN1C	REAL250004995890	0	35	0.0	-58.52	297.31	0.16	-58.36
C=CCS(=O)(=O)[N-]C(=O)CC1CCNC2=CC=CC=C21	REAL250004995891	0	37	-1.0	-48.86	310.63	2.30	-46.56
C=CCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004995892	0	35	0.0	-59.74	287.77	-2.25	-61.99
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC([NH3+])CCO2	REAL250004995893	0	39	0.0	-84.26	318.28	-1.14	-85.40
C=CCS(=O)(=O)[N-]C(=O)C1=CN=C(C2CCC[NH2+]2)N=C1	REAL250004995894	0	36	0.0	-61.44	313.72	0.22	-61.22
C=CCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004995895	0	35	0.0	-60.31	283.46	0.02	-60.29
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)SC(CC[NH3+])=N1	REAL250004995896	0	33	0.0	-85.02	304.39	-1.56	-86.58
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C[NH2+]CC)CC1	REAL250004995897	0	43	0.0	-73.98	343.96	2.89	-71.09
C=CCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2(CCC2)CO1	REAL250004995898	0	39	0.0	-65.08	319.05	0.78	-64.30
C=CCS(=O)(=O)[N-]C(=O)CC1(CC[NH3+])COCCO1	REAL250004995899	0	39	0.0	-77.92	313.72	-1.95	-79.87
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)[NH3+])S1	REAL250004995900	0	33	0.0	-75.57	302.91	-1.58	-77.15
C=CCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C(C)N)S1	REAL250004995900	1	32	-1.0	-50.30	299.64	-1.92	-52.22
C=CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004995901	0	35	0.0	-55.92	287.21	0.64	-55.28
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+][C@@H]2COC[C@H]2O1	REAL250004995902	0	37	0.0	-70.94	302.10	-1.93	-72.87
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]1CN[C@@H]2COC[C@H]2O1	REAL250004995902	1	36	-1.0	-50.47	299.10	-3.13	-53.60
C=CCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004995903	0	40	0.0	-63.28	306.41	1.25	-62.03
C=CCS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004995904	0	35	0.0	-92.71	297.64	1.17	-91.54
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004995905	0	33	0.0	-53.51	273.26	-1.86	-55.37
C=CCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004995906	0	34	-1.0	-47.97	298.60	1.94	-46.03
C=CCS(=O)(=O)[N-]C(=O)CN1C=CC2=C(N)C=CC=C21	REAL250004995907	0	34	-1.0	-53.08	309.15	1.97	-51.11
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C(OC)=C1	REAL250004995908	0	35	0.0	-80.79	307.64	-0.60	-81.39
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004995909	0	35	0.0	-64.31	288.73	-0.24	-64.55
C=CCS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004995910	0	34	0.0	-61.56	285.06	0.51	-61.05
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004995911	0	35	0.0	-52.52	296.32	0.32	-52.20
C=CCS(=O)(=O)[N-]C(=O)C1CNCC2=NC=CN2C1	REAL250004995911	1	34	-1.0	-43.49	293.24	-0.96	-44.45
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004995912	0	28	-1.0	-54.36	262.06	-2.15	-56.51
C=CCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004995912	1	29	0.0	-70.05	265.53	-0.64	-70.69
C=CCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004995913	0	35	0.0	-67.63	290.93	0.03	-67.60
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(C1)CCOCC2	REAL250004995914	0	39	0.0	-56.02	309.30	-0.25	-56.27
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004995915	0	35	0.0	-59.76	290.17	-0.34	-60.10
C=CCS(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004995915	1	34	-1.0	-51.74	287.45	-1.56	-53.30
C=CCS(=O)(=O)[N-]C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL250004995916	0	34	-2.0	-118.52	303.74	3.39	-115.13
C=CCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC1(CC([NH3+])C1)C2	REAL250004995917	0	42	0.0	-82.07	344.66	1.88	-80.19
C=CCS(=O)(=O)[N-]C(=O)[C@@]1(C[NH3+])C[C@@H]1C(F)(F)F	REAL250004995918	0	31	0.0	-53.70	284.86	-0.92	-54.62
C=CCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004995919	0	35	0.0	-70.64	278.39	0.85	-69.79
C=CCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004995920	0	34	0.0	-53.31	289.55	0.16	-53.15
C=CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=C(OC)N=C1	REAL250004995921	0	37	0.0	-44.04	321.45	-2.49	-46.53
C=CCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC(C#N)=C1	REAL250004995922	0	34	-1.0	-46.59	318.09	0.83	-45.76
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004995923	0	37	0.0	-62.17	298.30	0.63	-61.54
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004995924	0	31	0.0	-77.80	272.44	-1.08	-78.88
C=CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004995925	0	31	0.0	-69.38	273.76	-1.04	-70.42
C=CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004995926	0	36	0.0	-59.69	299.20	0.20	-59.49
C=CCS(=O)(=O)[N-]C(=O)C1CNC2(CCC2)CO1	REAL250004995926	1	35	-1.0	-51.73	295.30	-0.98	-52.71
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004995927	0	31	0.0	-37.58	276.57	0.12	-37.46
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004995928	0	34	0.0	-42.92	291.14	-2.10	-45.02
C=CCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004995929	0	35	0.0	-51.74	283.60	-0.16	-51.90
C=CCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H]1C1=CC=CC=C1	REAL250004995930	0	34	-1.0	-49.03	299.81	0.62	-48.41
C=CCS(=O)(=O)[N-]C(=O)C1=CC(=O)NC2=C1C[NH2+]CC2	REAL250004995931	0	35	0.0	-80.19	298.59	-0.49	-80.68
C=CCS(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004995932	0	34	-1.0	-50.63	282.85	-2.45	-53.08
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004995932	1	35	0.0	-46.66	287.62	-1.85	-48.51
C=CCS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004995933	0	39	0.0	-81.18	315.83	-2.41	-83.59
C=CCS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004995934	0	27	-1.0	-42.52	255.00	-1.76	-44.28
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](S(C)(=O)=O)C[NH2+]1	REAL250004995935	0	34	0.0	-55.68	304.17	-3.46	-59.14
C=CCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004995936	0	36	0.0	-77.83	300.66	-1.94	-79.77
C=CCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004995937	0	35	0.0	-43.37	294.81	-1.06	-44.43
C=CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250004995938	0	35	0.0	-41.52	298.23	-0.89	-42.41
C=CCS(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004995939	0	34	-1.0	-49.37	287.80	0.04	-49.33
C=CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004995939	1	35	0.0	-48.70	286.32	0.60	-48.10
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004995940	0	31	0.0	-81.21	284.14	-2.04	-83.25
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995941	0	35	0.0	-67.59	307.02	-0.65	-68.24
CC(N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995942	0	31	-1.0	-46.56	281.77	-1.79	-48.35
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995942	1	32	0.0	-47.95	284.69	-1.40	-49.35
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995943	0	34	-1.0	-50.08	300.45	-0.99	-51.07
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995943	1	35	0.0	-46.37	303.53	-0.66	-47.03
NOCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995944	0	29	-1.0	-50.99	274.30	-1.03	-52.02
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995945	0	32	0.0	-45.13	285.71	-0.11	-45.24
NC1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3N=C2)CC1	REAL250004995946	0	32	-1.0	-48.28	291.43	-0.87	-49.15
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995947	0	35	0.0	-57.14	307.26	0.44	-56.70
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995948	0	35	0.0	-45.93	302.68	-0.58	-46.51
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995949	0	31	-1.0	-49.55	281.77	-1.79	-51.34
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995949	1	32	0.0	-48.00	284.68	-1.40	-49.40
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995950	0	35	0.0	-43.89	302.59	0.40	-43.49
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995951	0	31	-1.0	-49.42	281.49	-1.73	-51.15
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995951	1	32	0.0	-47.98	284.71	-1.40	-49.38
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995952	0	35	0.0	-43.60	307.39	0.74	-42.86
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995953	0	35	0.0	-43.90	302.59	0.40	-43.50
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995954	0	35	0.0	-62.92	302.91	-0.76	-63.68
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995955	0	35	0.0	-45.15	302.69	-0.58	-45.73
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995956	0	35	0.0	-45.92	302.69	-0.58	-46.50
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995957	0	34	-1.0	-49.87	300.47	-0.99	-50.86
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995957	1	35	0.0	-46.80	303.53	-0.66	-47.46
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995958	0	35	0.0	-43.98	302.59	0.40	-43.58
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995959	0	32	-1.0	-50.74	295.23	-0.34	-51.08
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995960	0	32	-1.0	-50.81	295.21	-0.34	-51.15
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995961	0	31	-1.0	-45.69	287.74	-1.65	-47.34
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2N=C1	REAL250004995962	0	33	0.0	-64.30	295.88	-0.69	-64.99
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250004995963	0	40	0.0	-46.39	324.99	1.10	-45.29
C#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCOCC1	REAL250004995964	0	39	0.0	-41.21	317.31	-0.58	-41.79
C#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CCCCC1	REAL250004995965	0	41	0.0	-41.64	328.94	1.72	-39.92
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004995966	0	36	0.0	-72.51	298.13	0.79	-71.72
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004995967	0	35	0.0	-37.45	294.09	1.48	-35.97
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004995968	0	33	0.0	-71.20	288.47	0.20	-71.00
C#CCCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC1CC2	REAL250004995969	0	38	-1.0	-51.21	306.48	0.73	-50.48
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC1CC2	REAL250004995969	1	39	0.0	-49.82	309.15	1.07	-48.75
C#CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250004995970	0	35	0.0	-47.49	291.06	1.33	-46.16
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1F	REAL250004995971	0	31	-1.0	-50.72	292.19	0.58	-50.14
C#CCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004995972	0	33	0.0	-47.24	282.25	0.99	-46.25
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCCC2	REAL250004995973	0	42	0.0	-60.00	329.22	2.26	-57.74
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004995974	0	28	-1.0	-51.45	269.60	-0.52	-51.97
C#CCCS(=O)(=O)[N-]C(=O)C1(COC)CCC[NH2+]C1	REAL250004995975	0	39	0.0	-46.35	320.46	0.68	-45.67
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004995976	0	33	0.0	-46.10	282.72	0.79	-45.31
C#CCCS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004995977	0	36	0.0	-65.03	299.66	1.73	-63.30
C#CCCS(=O)(=O)[N-]C(=O)C1CC12CCC([NH3+])CC2	REAL250004995978	0	39	0.0	-74.44	326.02	1.46	-72.98
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CS1	REAL250004995979	0	30	-1.0	-45.33	297.13	-1.74	-47.07
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCCC	REAL250004995980	0	37	0.0	-41.52	313.65	0.88	-40.64
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC(=O)OC	REAL250004995981	0	37	0.0	-47.39	326.11	0.14	-47.25
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250004995982	0	29	0.0	-80.59	285.67	-0.12	-80.71
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCCC	REAL250004995983	0	37	0.0	-41.54	313.65	0.88	-40.66
C#CCCS(=O)(=O)[N-]C(=O)C(C#N)C1CC[NH2+]CC1	REAL250004995984	0	36	0.0	-62.65	311.44	1.32	-61.33
C#CCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004995985	0	35	0.0	-58.86	300.47	1.49	-57.37
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C1CCC[NH2+]C1	REAL250004995986	0	41	0.0	-68.34	328.73	2.29	-66.05
C#CCCS(=O)(=O)[N-]C(=O)CC(C)C1CC[NH2+]CC1	REAL250004995987	0	41	0.0	-70.57	328.90	2.32	-68.25
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)[NH3+])=N1	REAL250004995988	0	31	0.0	-80.06	299.93	-1.65	-81.71
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(C(C)N)=N1	REAL250004995988	1	30	-1.0	-54.57	296.66	-1.99	-56.56
C#CCCS(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250004995989	0	33	0.0	-39.72	293.76	1.23	-38.49
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2CCCCC2[NH2+]1	REAL250004995990	0	42	0.0	-44.03	331.03	2.83	-41.20
C#CCCS(=O)(=O)[N-]C(=O)CC1CC2CCC(C1)[NH2+]2	REAL250004995991	0	39	0.0	-61.96	311.61	1.98	-59.98
C#CCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004995992	0	33	0.0	-71.82	282.35	1.34	-70.48
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1CCCCCC1	REAL250004995993	0	40	-1.0	-49.03	319.54	1.05	-47.98
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCCC1	REAL250004995993	1	41	0.0	-44.53	321.45	1.81	-42.72
C#CCCS(=O)(=O)[N-]C(=O)CC1CNC2=CC=CC=C21	REAL250004995994	0	35	-1.0	-46.31	312.92	2.37	-43.94
C#CCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250004995995	0	37	0.0	-49.35	300.40	-0.12	-49.47
C#CCCS(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250004995996	0	38	0.0	-40.70	301.04	0.57	-40.13
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=N1	REAL250004995997	0	35	0.0	-81.49	310.27	0.92	-80.57
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNCC2=N1	REAL250004995997	1	34	-1.0	-54.18	307.11	-0.47	-54.65
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004995998	0	35	0.0	-59.15	294.34	0.63	-58.52
C#CCCS(=O)(=O)[N-]C(=O)C[C@H](N)C(=O)OCC=C	REAL250004995999	0	34	-1.0	-45.76	320.25	-0.19	-45.95
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(=O)OCC=C	REAL250004995999	1	35	0.0	-38.05	320.97	0.14	-37.91
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250004996000	0	34	-1.0	-46.90	308.71	2.12	-44.78
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC([NH3+])CC2=C1	REAL250004996001	0	36	0.0	-90.02	317.45	1.94	-88.08
C#CCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]CC1	REAL250004996002	0	39	0.0	-55.51	320.49	0.44	-55.07
C#CCCS(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250004996003	0	36	0.0	-51.60	308.57	-0.23	-51.83
C#CCCS(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004996004	0	34	-1.0	-48.37	315.69	0.28	-48.09
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004996004	1	35	0.0	-55.63	316.82	0.58	-55.05
C#CCCS(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250004996005	0	32	-1.0	-44.40	290.38	-2.65	-47.05
C#CCCS(=O)(=O)[N-]C(=O)C1CC2C[NH2+]CC(C1)C2=O	REAL250004996006	0	38	0.0	-68.38	311.40	1.34	-67.04
C#CCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004996007	0	37	0.0	-43.89	300.55	0.06	-43.83
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250004996008	0	40	0.0	-40.98	310.53	0.78	-40.20
C#CCCS(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004996009	0	31	-1.0	-45.87	294.33	-0.54	-46.41
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004996009	1	32	0.0	-50.65	295.44	-0.22	-50.87
C#CCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004996010	0	35	0.0	-66.75	293.04	0.11	-66.64
C#CCCS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004996011	0	36	0.0	-50.34	303.06	1.75	-48.59
C#CCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250004996012	0	35	0.0	-44.94	291.73	1.80	-43.14
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1CC[NH2+]C	REAL250004996013	0	38	0.0	-47.06	328.66	3.30	-43.76
C#CCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004996014	0	29	0.0	-76.22	277.30	-1.11	-77.33
C#CCCS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004996014	1	28	-1.0	-51.30	273.84	-1.51	-52.81
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C2CC[NH2+]C2)=NN1	REAL250004996015	0	36	0.0	-65.80	317.41	-0.36	-66.16
C#CCCS(=O)(=O)[N-]C(=O)C1=NNC(C2CC[NH2+]C2)=C1	REAL250004996015	1	36	0.0	-85.10	318.59	-0.16	-85.26
C#CCCS(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004996016	0	28	-1.0	-47.31	264.48	-1.03	-48.34
C#CCCS(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250004996017	0	35	0.0	-74.74	322.75	0.67	-74.07
C#CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004996018	0	33	0.0	-82.16	293.46	0.27	-81.89
C#CCCS(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004996019	0	35	-1.0	-49.35	300.57	0.53	-48.82
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004996019	1	36	0.0	-51.78	303.82	0.80	-50.98
C#CCCS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004996020	0	34	0.0	-80.17	304.93	1.92	-78.25
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250004996021	0	40	0.0	-47.93	319.85	0.67	-47.26
C#CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250004996022	0	35	0.0	-55.59	297.35	1.17	-54.42
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250004996023	0	39	0.0	-71.61	328.08	2.66	-68.95
C#CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004996024	0	32	0.0	-62.20	281.26	0.51	-61.69
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCCC[NH3+])N=N1	REAL250004996025	0	37	0.0	-84.26	336.61	-1.25	-85.51
C#CCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004996026	0	33	0.0	-50.30	284.98	-2.29	-52.59
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004996027	0	34	-1.0	-43.79	307.03	-1.86	-45.65
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004996028	0	35	0.0	-67.02	296.76	0.15	-66.87
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004996029	0	35	0.0	-45.69	285.86	0.13	-45.56
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004996030	0	35	0.0	-56.62	290.22	-0.07	-56.69
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250004996031	0	38	0.0	-45.59	303.05	0.66	-44.93
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004996032	0	35	0.0	-68.08	297.60	0.21	-67.87
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004996033	0	35	0.0	-62.36	297.12	1.21	-61.15
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250004996034	0	31	-1.0	-49.79	286.53	1.11	-48.68
C#CCCS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004996035	0	34	0.0	-58.35	287.62	1.26	-57.09
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004996036	0	36	0.0	-36.93	309.22	2.08	-34.85
C#CCCS(=O)(=O)[N-]C(=O)CNC1=CC=CC(OC)=C1	REAL250004996037	0	35	-1.0	-46.74	318.00	0.95	-45.79
C#CCCS(=O)(=O)[N-]C(=O)C(C)N1CCNCC1=O	REAL250004996038	0	35	-1.0	-57.86	304.53	-0.85	-58.71
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)N1C=C(N)C=N1	REAL250004996039	0	34	-1.0	-48.02	308.98	-0.40	-48.42
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)N1C=CC(N)=N1	REAL250004996040	0	34	-1.0	-47.23	308.75	0.59	-46.64
C#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCOCC2	REAL250004996041	0	37	0.0	-46.61	299.59	-0.08	-46.69
C#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004996042	0	36	0.0	-41.89	300.60	1.33	-40.56
C#CCCS(=O)(=O)[N-]C(=O)C1CNCCS1(=O)=O	REAL250004996043	0	31	-1.0	-60.59	291.20	-3.95	-64.54
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250004996044	0	36	0.0	-46.74	309.32	-0.43	-47.17
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004996045	0	33	0.0	-62.54	284.00	-0.89	-63.43
C#CCCS(=O)(=O)[N-]C(=O)C1CC2=C(C)C=CC=C2N1	REAL250004996046	0	35	-1.0	-49.22	314.51	2.56	-46.66
C#CCCS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004996047	0	36	0.0	-70.67	310.96	1.86	-68.81
C#CCCS(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250004996048	0	34	0.0	-55.91	291.39	-0.96	-56.87
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250004996049	0	36	0.0	-55.84	294.69	-0.76	-56.60
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC(=C)Cl	REAL250004996050	0	28	-1.0	-42.54	281.93	-0.75	-43.29
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250004996051	0	32	0.0	-79.14	294.88	-0.45	-79.59
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)C=C(CN)O1	REAL250004996051	1	31	-1.0	-53.09	291.41	-0.86	-53.95
C#CCCS(=O)(=O)[N-]C(=O)C1(COC)C[NH2+]CCO1	REAL250004996052	0	37	0.0	-48.71	314.76	-1.66	-50.37
C#CCCS(=O)(=O)[N-]C(=O)C1(COC)CNCCO1	REAL250004996052	1	36	-1.0	-48.15	311.69	-3.02	-51.17
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004996053	0	32	0.0	-45.82	289.13	-1.02	-46.84
C#CCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004996054	0	35	0.0	-52.43	310.14	1.99	-50.44
C#CCCS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004996055	0	36	0.0	-57.93	308.14	1.76	-56.17
C#CCCS(=O)(=O)[N-]C(=O)C1(C(C)[NH3+])CCOCC1	REAL250004996056	0	39	0.0	-40.47	303.61	0.05	-40.42
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004996057	0	27	-1.0	-54.14	264.43	-5.06	-59.20
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004996057	1	28	0.0	-55.87	267.90	-4.66	-60.53
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004996058	0	29	0.0	-58.14	272.92	-0.79	-58.93
C#CCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004996059	0	36	0.0	-56.59	297.84	1.45	-55.14
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C=CC	REAL250004996060	0	36	0.0	-53.02	311.88	1.72	-51.30
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250004996061	0	38	0.0	-67.26	303.81	0.66	-66.60
C#CCCS(=O)(=O)[N-]C(=O)CCC1=C(N)C=NN1C	REAL250004996062	0	34	-1.0	-46.26	312.61	-0.37	-46.63
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004996063	0	35	0.0	-52.86	297.62	1.05	-51.81
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(CCC[NH3+])C=C1	REAL250004996064	0	35	0.0	-87.92	319.34	-0.58	-88.50
C#CCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004996066	0	33	0.0	-34.91	273.22	1.73	-33.18
C#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2CCCCC21	REAL250004996067	0	42	0.0	-43.66	325.16	3.27	-40.39
C#CCCS(=O)(=O)[N-]C(=O)C1=NN2CCCC([NH3+])C2=C1	REAL250004996068	0	36	0.0	-82.24	316.77	-0.70	-82.94
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004996069	0	33	0.0	-57.94	276.63	0.56	-57.38
C#CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004996070	0	33	0.0	-46.55	283.00	1.29	-45.26
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(CC[NH3+])=N1	REAL250004996071	0	31	0.0	-84.61	301.82	-1.56	-86.17
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004996072	0	28	-1.0	-53.05	268.33	0.64	-52.41
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004996073	0	28	-1.0	-53.64	268.21	0.65	-52.99
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004996074	0	32	0.0	-85.41	294.05	0.81	-84.60
C#CCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250004996075	0	34	-1.0	-44.87	311.71	1.20	-43.67
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004996076	0	28	-1.0	-49.25	263.61	0.93	-48.32
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2CN1	REAL250004996077	0	35	-1.0	-48.60	311.93	1.52	-47.08
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC2=CC=CC=C2C[NH2+]1	REAL250004996077	1	36	0.0	-39.32	314.22	2.87	-36.45
C#CCCS(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250004996078	0	37	0.0	-41.51	308.79	1.81	-39.70
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004996079	0	31	-1.0	-48.96	287.94	0.41	-48.55
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC1=CC=CC=C1	REAL250004996080	0	38	0.0	-42.42	330.01	2.34	-40.08
C#CCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004996081	0	37	0.0	-74.67	321.04	0.86	-73.81
C#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250004996082	0	35	0.0	-40.35	308.81	1.58	-38.77
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004996083	0	32	0.0	-75.69	294.06	0.80	-74.89
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004996084	0	31	-1.0	-53.69	286.10	1.40	-52.29
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004996085	0	31	-1.0	-54.76	285.99	1.42	-53.34
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004996086	0	31	-1.0	-49.32	290.71	1.23	-48.09
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004996087	0	31	-1.0	-49.41	290.72	1.22	-48.19
C#CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004996088	0	35	0.0	-62.60	293.79	1.20	-61.40
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250004996089	0	32	-1.0	-54.27	293.21	1.96	-52.31
C#CCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004996090	0	36	0.0	-62.99	304.32	1.77	-61.22
C#CCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004996091	0	34	0.0	-62.16	289.54	-1.64	-63.80
C#CCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004996092	0	35	0.0	-58.91	290.23	-0.04	-58.95
C#CCCS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004996093	0	31	-1.0	-44.82	288.51	1.65	-43.17
C#CCCS(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250004996094	0	36	0.0	-51.57	295.02	-0.72	-52.29
C#CCCS(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004996095	0	31	-1.0	-48.25	294.71	-0.61	-48.86
C#CCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004996095	1	32	0.0	-47.27	297.80	-0.27	-47.54
C#CCCS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004996096	0	31	-1.0	-48.95	287.97	0.41	-48.54
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004996097	0	31	-1.0	-44.82	296.66	-0.58	-45.40
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004996097	1	32	0.0	-47.27	297.80	-0.27	-47.54
C#CCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250004996098	0	38	0.0	-67.19	316.06	1.91	-65.28
C#CCCS(=O)(=O)[N-]C(=O)C1NCCC2=CC=CC=C21	REAL250004996099	0	35	-1.0	-51.39	307.73	1.87	-49.52
C#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC2=CC=CC=C21	REAL250004996099	1	36	0.0	-42.18	308.34	3.42	-38.76
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250004996100	0	34	-1.0	-44.87	311.70	1.20	-43.67
C#CCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250004996101	0	38	0.0	-69.85	316.23	1.94	-67.91
C#CCCS(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250004996102	0	36	0.0	-69.01	310.36	0.85	-68.16
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004996103	0	31	-1.0	-48.95	287.95	0.41	-48.54
C#CCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004996104	0	35	0.0	-49.60	293.73	1.18	-48.42
C#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250004996105	0	35	0.0	-58.53	310.08	1.22	-57.31
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004996106	0	35	0.0	-53.24	289.85	0.86	-52.38
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004996107	0	35	0.0	-43.26	289.83	1.11	-42.15
C#CCCS(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250004996108	0	35	0.0	-49.44	291.26	1.50	-47.94
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1Cl	REAL250004996109	0	28	-1.0	-52.37	280.84	1.11	-51.26
C#CCCS(=O)(=O)[N-]C(=O)CCC([NH3+])C1=CC=CC=C1	REAL250004996110	0	38	0.0	-64.67	331.13	2.30	-62.37
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004996111	0	28	-1.0	-47.42	273.77	0.75	-46.67
C#CCCS(=O)(=O)[N-]C(=O)C1(C(F)(F)F)CC[NH2+]C1	REAL250004996112	0	32	0.0	-50.88	292.06	0.75	-50.13
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004996113	0	35	0.0	-76.02	296.74	0.16	-75.86
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004996114	0	35	0.0	-58.87	290.20	-0.04	-58.91
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004996115	0	27	-1.0	-50.53	263.20	-0.27	-50.80
C#CCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004996116	0	33	0.0	-39.67	285.16	-0.92	-40.59
C#CCCS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004996116	1	32	-1.0	-49.27	284.60	-2.02	-51.29
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004996117	0	24	-1.0	-50.92	254.63	-1.21	-52.13
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250004996118	0	27	-1.0	-54.98	276.84	-2.71	-57.69
C#CCCS(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250004996118	1	28	0.0	-79.17	280.30	-2.31	-81.48
C#CCCS(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250004996119	0	27	-1.0	-45.94	272.68	-1.01	-46.95
C#CCCS(=O)(=O)[N-]C(=O)C1(N)CC2=CC=CC=C2C1	REAL250004996120	0	35	-1.0	-48.07	312.62	1.51	-46.56
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1OC	REAL250004996121	0	35	-1.0	-52.17	314.58	0.02	-52.15
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCS(C)(=O)=O	REAL250004996122	0	33	-1.0	-55.88	315.57	-4.26	-60.14
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC1=CC=CC=C1	REAL250004996123	0	38	0.0	-42.43	330.03	2.33	-40.10
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(N)S1	REAL250004996124	0	27	-1.0	-50.31	271.70	-0.63	-50.94
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250004996125	0	35	0.0	-43.10	315.38	0.56	-42.54
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1Cl	REAL250004996126	0	28	-1.0	-52.90	280.72	1.11	-51.79
C#CCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCC[NH2+]1	REAL250004996127	0	36	0.0	-43.62	305.97	2.28	-41.34
C#CCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CCCCC1	REAL250004996128	0	41	0.0	-50.38	316.24	1.22	-49.16
C#CCCS(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250004996129	0	32	-1.0	-57.60	291.38	-2.13	-59.73
C#CCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004996130	0	35	0.0	-38.21	288.04	1.18	-37.03
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004996131	0	29	-1.0	-55.22	276.97	-0.97	-56.19
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCCN2	REAL250004996132	0	35	-1.0	-53.98	305.65	2.68	-51.30
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004996133	0	29	0.0	-78.64	276.99	-1.10	-79.74
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004996133	1	28	-1.0	-52.43	273.53	-1.50	-53.93
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=CC=C21	REAL250004996134	0	36	0.0	-59.34	308.26	3.11	-56.23
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004996135	0	33	0.0	-43.96	281.18	0.80	-43.16
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004996136	0	34	0.0	-60.00	289.11	-1.94	-61.94
C#CCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250004996137	0	36	0.0	-41.66	313.00	0.23	-41.43
C#CCCS(=O)(=O)[N-]C(=O)CNC(=O)[C@@H]([NH3+])C(C)C	REAL250004996138	0	38	0.0	-60.87	326.84	-2.43	-63.30
C#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1=CC=CC=C1	REAL250004996139	0	38	0.0	-42.43	330.01	2.34	-40.09
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004996140	0	28	-1.0	-43.72	269.39	1.00	-42.72
C#CCCS(=O)(=O)[N-]C(=O)C(C)C([NH3+])C1=CC=CC=C1	REAL250004996141	0	38	0.0	-37.78	319.24	2.12	-35.66
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CC[NH2+]CC2=C1	REAL250004996142	0	36	0.0	-77.86	314.20	2.85	-75.01
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CC[NH2+]C2	REAL250004996143	0	36	0.0	-70.03	308.60	2.79	-67.24
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC1CCCCC1	REAL250004996144	0	40	-1.0	-44.39	332.29	1.38	-43.01
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCC1	REAL250004996144	1	41	0.0	-43.94	333.34	1.65	-42.29
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1C	REAL250004996145	0	34	-1.0	-48.07	300.81	1.43	-46.64
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(C)C=C1	REAL250004996146	0	34	-1.0	-46.94	309.37	1.09	-45.85
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004996147	0	33	0.0	-58.49	288.08	0.87	-57.62
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004996148	0	27	-1.0	-46.01	262.26	-1.58	-47.59
C#CCCS(=O)(=O)[N-]C(=O)C1=NOC2(C1)CCC[NH2+]C2	REAL250004996149	0	37	0.0	-68.91	320.46	0.05	-68.86
C#CCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004996150	0	33	0.0	-57.77	290.10	1.07	-56.70
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CN=C(N)S1	REAL250004996151	0	30	-1.0	-47.52	297.07	0.34	-47.18
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250004996152	0	32	0.0	-69.89	285.21	0.58	-69.31
C#CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004996153	0	36	0.0	-45.45	310.09	2.15	-43.30
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004996154	0	30	0.0	-68.28	284.39	-1.99	-70.27
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004996154	1	29	-1.0	-44.87	280.93	-2.39	-47.26
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004996155	0	28	-1.0	-47.03	268.51	-0.40	-47.43
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004996156	0	28	-1.0	-57.11	271.70	-0.92	-58.03
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004996157	0	31	-1.0	-51.85	284.34	1.26	-50.59
C#CCCS(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250004996158	0	40	0.0	-38.77	323.42	2.17	-36.60
C#CCCS(=O)(=O)[N-]C(=O)C(NC)C1=CN(C)N=C1	REAL250004996159	0	34	-1.0	-51.15	314.80	-1.01	-52.16
C#CCCS(=O)(=O)[N-]C(=O)C([NH2+]C)C1=CN(C)N=C1	REAL250004996159	1	35	0.0	-44.34	313.95	0.22	-44.12
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004996160	0	36	0.0	-53.98	309.88	-0.51	-54.49
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC(C)CC	REAL250004996161	0	36	-1.0	-44.34	308.86	0.12	-44.22
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250004996161	1	37	0.0	-43.56	309.94	0.42	-43.14
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250004996162	0	32	-1.0	-51.70	300.25	-1.63	-53.33
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250004996163	0	27	-1.0	-52.94	275.59	-2.68	-55.62
C#CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004996164	0	33	0.0	-68.25	288.08	-0.23	-68.48
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004996165	0	35	0.0	-56.14	292.49	1.07	-55.07
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004996166	0	31	0.0	-83.96	293.61	-2.80	-86.76
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004996167	0	27	-1.0	-54.91	264.24	-0.38	-55.29
C#CCCS(=O)(=O)[N-]C(=O)CC1[NH2+]CC2=CC=CC=C21	REAL250004996168	0	36	0.0	-37.95	315.65	2.74	-35.21
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC(OC)=C1	REAL250004996169	0	35	-1.0	-47.58	317.46	-0.31	-47.89
C#CCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004996170	0	33	0.0	-44.69	282.21	-1.04	-45.73
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004996170	1	32	-1.0	-45.09	279.13	-2.40	-47.49
C#CCCS(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250004996171	0	32	-1.0	-50.16	292.66	1.64	-48.52
C#CCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004996172	0	35	0.0	-64.68	299.99	1.28	-63.40
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250004996173	0	33	0.0	-80.30	297.14	2.08	-78.22
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004996174	0	26	-1.0	-53.12	258.95	-2.25	-55.37
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CC[NH2+]C2)S1	REAL250004996175	0	33	0.0	-78.30	306.25	1.95	-76.35
C#CCCS(=O)(=O)[N-]C(=O)C(N)CCCC=C	REAL250004996176	0	34	-1.0	-43.87	307.74	0.31	-43.56
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC=C	REAL250004996176	1	35	0.0	-44.78	308.87	0.61	-44.17
C#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004996177	0	37	0.0	-39.82	300.71	0.33	-39.49
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004996178	0	35	0.0	-53.29	289.77	0.96	-52.33
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004996179	0	31	-1.0	-47.71	287.33	1.32	-46.39
C#CCCS(=O)(=O)[N-]C(=O)COCC1CCC[NH2+]C1	REAL250004996180	0	39	0.0	-60.87	331.67	1.55	-59.32
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250004996181	0	32	-1.0	-54.50	293.22	1.95	-52.55
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004996182	0	35	0.0	-47.32	288.89	1.27	-46.05
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004996183	0	27	-1.0	-56.34	264.10	-1.24	-57.58
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004996184	0	32	0.0	-43.00	285.56	0.84	-42.16
C#CCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004996185	0	35	0.0	-68.56	287.45	0.96	-67.60
C#CCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004996186	0	35	0.0	-40.21	297.44	1.30	-38.91
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004996187	0	35	0.0	-54.02	287.15	1.04	-52.98
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004996188	0	31	0.0	-67.54	289.39	-1.03	-68.57
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004996188	1	30	-1.0	-49.12	285.93	-1.44	-50.56
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1(C(F)(F)F)CC1	REAL250004996189	0	31	-1.0	-50.52	290.77	-0.42	-50.94
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CCC[NH3+])N=N1	REAL250004996190	0	34	0.0	-83.49	315.11	-2.04	-85.53
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250004996191	0	35	0.0	-84.03	311.74	1.53	-82.50
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250004996192	0	32	-1.0	-53.11	291.17	1.90	-51.21
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004996193	0	30	-1.0	-55.18	284.20	-0.40	-55.58
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(NC)=C1	REAL250004996194	0	31	-1.0	-53.23	288.24	1.56	-51.67
C#CCCS(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004996195	0	36	-1.0	-44.26	312.49	0.25	-44.01
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004996195	1	37	0.0	-44.30	313.62	0.56	-43.74
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004996196	0	35	0.0	-55.01	292.83	0.00	-55.01
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004996197	0	36	0.0	-60.21	292.43	1.32	-58.89
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004996198	0	37	0.0	-39.78	300.71	0.33	-39.45
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC([NH3+])CC2	REAL250004996199	0	42	0.0	-79.53	340.98	1.78	-77.75
C#CCCS(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250004996200	0	38	0.0	-38.59	317.77	1.83	-36.76
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CC1	REAL250004996201	0	39	0.0	-57.87	321.65	2.58	-55.29
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC12CC[NH2+]CC2	REAL250004996202	0	42	0.0	-65.13	329.00	2.48	-62.65
C#CCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004996203	0	34	-1.0	-47.04	293.66	0.00	-47.04
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004996203	1	35	0.0	-50.86	296.82	0.24	-50.62
C#CCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250004996204	0	37	-1.0	-46.99	304.56	0.71	-46.28
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250004996204	1	38	0.0	-49.57	305.50	0.90	-48.67
C#CCCS(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250004996205	0	33	-1.0	-47.33	285.03	-0.25	-47.58
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004996206	0	32	-1.0	-42.60	286.04	-2.42	-45.02
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004996206	1	33	0.0	-44.87	287.78	-2.10	-46.97
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2(F)F)C[NH2+]1	REAL250004996207	0	33	0.0	-43.31	302.59	1.36	-41.95
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250004996208	0	37	0.0	-41.06	305.32	0.48	-40.58
C#CCCS(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250004996209	0	38	0.0	-57.18	316.29	2.19	-54.99
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250004996210	0	35	0.0	-87.89	315.57	1.59	-86.30
C#CCCS(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC	REAL250004996211	0	33	-1.0	-52.43	305.43	-1.03	-53.46
C#CCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250004996211	1	34	0.0	-54.06	308.52	-0.70	-54.76
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(C[NH2+]CC2)S1	REAL250004996212	0	33	0.0	-80.42	306.26	1.93	-78.49
C#CCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004996213	0	30	-1.0	-44.32	285.49	-1.76	-46.08
C#CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250004996214	0	38	0.0	-62.71	315.92	1.02	-61.69
C#CCCS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250004996215	0	32	-1.0	-52.30	292.94	-0.28	-52.58
C#CCCS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004996216	0	30	-1.0	-47.54	272.63	-2.47	-50.01
C#CCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004996216	1	31	0.0	-42.91	264.27	-0.88	-43.79
C#CCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004996217	0	33	0.0	-57.83	284.89	1.25	-56.58
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250004996218	0	34	0.0	-43.24	303.80	-0.62	-43.86
C#CCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004996219	0	34	-1.0	-49.16	289.02	-0.14	-49.30
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004996219	1	35	0.0	-51.63	291.13	0.17	-51.46
C#CCCS(=O)(=O)[N-]C(=O)C1=C(N)C(C)=NS1	REAL250004996220	0	27	-1.0	-47.23	269.98	-0.98	-48.21
C#CCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004996221	0	35	0.0	-53.57	290.87	0.64	-52.93
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=C(OC)C=C1	REAL250004996222	0	35	-1.0	-46.91	317.45	-0.30	-47.21
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004996223	0	31	0.0	-43.07	284.88	-2.58	-45.65
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004996223	1	30	-1.0	-42.31	281.41	-2.97	-45.28
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250004996224	0	38	0.0	-60.18	301.14	1.23	-58.95
C#CCCS(=O)(=O)[N-]C(=O)C1=C2CC([NH3+])CCN2N=C1	REAL250004996225	0	36	0.0	-76.64	315.61	-0.68	-77.32
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004996226	0	31	0.0	-74.98	289.08	-1.01	-75.99
C#CCCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCC[NH2+]2)=N1	REAL250004996227	0	35	0.0	-69.06	316.26	-1.81	-70.87
C#CCCS(=O)(=O)[N-]C(=O)C1=COC([C@@H]2CCCN2)=N1	REAL250004996227	1	34	-1.0	-52.70	313.89	-3.13	-55.83
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250004996228	0	27	-1.0	-40.45	268.64	-1.25	-41.70
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(CN)S1	REAL250004996229	0	30	-1.0	-48.34	294.29	-1.90	-50.24
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)N=C(C[NH3+])S1	REAL250004996229	1	31	0.0	-76.32	297.76	-1.50	-77.82
C#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250004996230	0	36	0.0	-53.47	302.76	-1.04	-54.51
C#CCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250004996231	0	38	0.0	-57.15	316.29	2.19	-54.96
C#CCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250004996232	0	37	-1.0	-44.82	305.42	0.28	-44.54
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250004996232	1	38	0.0	-50.76	314.69	0.66	-50.10
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2C(N1)C2(F)F	REAL250004996233	0	32	-1.0	-47.99	290.28	0.16	-47.83
C#CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250004996234	0	34	0.0	-73.15	300.45	-1.74	-74.89
C#CCCS(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004996235	0	32	-1.0	-44.02	288.80	-2.28	-46.30
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004996235	1	33	0.0	-54.40	292.19	-2.00	-56.40
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250004996236	0	38	0.0	-57.92	303.93	0.62	-57.30
C#CCCS(=O)(=O)[N-]C(=O)C(F)C1CCC[NH2+]CC1	REAL250004996237	0	38	0.0	-71.06	313.78	1.54	-69.52
C#CCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250004996238	0	38	0.0	-52.84	314.10	1.12	-51.72
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250004996239	0	32	0.0	-62.01	288.86	0.55	-61.46
C#CCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004996240	0	33	0.0	-74.05	288.84	-1.13	-75.18
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250004996241	0	33	0.0	-73.97	294.42	1.06	-72.91
C#CCCS(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250004996241	1	32	-1.0	-58.96	291.31	-0.29	-59.25
C#CCCS(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250004996242	0	33	-1.0	-50.69	302.07	0.04	-50.65
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=C1C	REAL250004996243	0	36	-1.0	-47.89	323.63	-0.21	-48.10
C#CCCS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=NC=C1	REAL250004996244	0	36	-1.0	-45.77	328.22	0.22	-45.55
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004996245	0	36	0.0	-59.23	301.45	1.34	-57.89
C#CCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004996246	0	35	0.0	-58.46	300.58	1.42	-57.04
C#CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOCC1	REAL250004996247	0	39	0.0	-65.89	316.93	-1.08	-66.97
C#CCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[C@H]([NH3+])CC1	REAL250004996248	0	39	0.0	-80.52	331.04	0.50	-80.02
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250004996249	0	33	-1.0	-43.99	306.66	-0.57	-44.56
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004996250	0	27	-1.0	-49.12	263.57	-0.26	-49.38
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC1CC=CCC1	REAL250004996251	0	38	-1.0	-44.28	324.65	1.31	-42.97
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC=CCC1	REAL250004996251	1	39	0.0	-43.65	325.69	1.59	-42.06
C#CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250004996252	0	36	0.0	-68.20	305.15	-1.64	-69.84
C#CCCS(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250004996253	0	38	0.0	-56.37	315.11	1.68	-54.69
C#CCCS(=O)(=O)[N-]C(=O)C1NCC2=NC(C)=NC=C21	REAL250004996254	0	33	-1.0	-49.95	306.01	-1.41	-51.36
C#CCCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250004996255	0	36	0.0	-51.28	308.07	-0.26	-51.54
C#CCCS(=O)(=O)[N-]C(=O)C1(N)CCOCC1(C)C	REAL250004996256	0	38	-1.0	-48.11	304.47	-1.26	-49.37
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCOCC1(C)C	REAL250004996256	1	39	0.0	-47.62	305.05	-0.84	-48.46
C#CCCS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004996257	0	32	-1.0	-48.74	282.92	-4.08	-52.82
C#CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004996257	1	33	0.0	-49.63	286.08	-3.80	-53.43
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250004996258	0	38	0.0	-38.17	310.43	1.87	-36.30
C#CCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004996259	0	31	0.0	-45.27	274.55	-1.66	-46.93
C#CCCS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004996259	1	30	-1.0	-47.30	271.01	-2.85	-50.15
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCC12CCC2	REAL250004996260	0	39	0.0	-59.93	309.00	2.00	-57.93
C#CCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)[NH2+]C	REAL250004996261	0	38	0.0	-37.37	330.17	3.23	-34.14
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1CCCCC1	REAL250004996262	0	40	-1.0	-47.71	330.77	1.34	-46.37
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1CCCCC1	REAL250004996262	1	41	0.0	-43.95	333.34	1.65	-42.30
C#CCCS(=O)(=O)[N-]C(=O)C(N)CCC1=CC=CC=N1	REAL250004996263	0	36	-1.0	-52.94	325.57	0.17	-52.77
C#CCCS(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004996264	0	30	-1.0	-44.73	286.66	0.03	-44.70
C#CCCS(=O)(=O)[N-]C(=O)[C@H](N)CCC1=CC=CC=C1	REAL250004996265	0	37	-1.0	-45.53	333.33	1.99	-43.54
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCC1=CC=CC=C1	REAL250004996266	0	37	-1.0	-45.48	333.33	1.99	-43.49
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250004996267	0	33	0.0	-65.24	293.40	-0.90	-66.14
C#CCCS(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250004996267	1	32	-1.0	-54.10	290.25	-2.28	-56.38
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004996268	0	36	0.0	-80.12	298.70	0.48	-79.64
C#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])CC1CCCC1	REAL250004996269	0	41	0.0	-42.08	334.50	1.93	-40.15
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250004996270	0	29	0.0	-45.37	279.03	-0.24	-45.61
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC1CCCCO1	REAL250004996271	0	38	-1.0	-45.73	325.11	-0.28	-46.01
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCCCO1	REAL250004996271	1	39	0.0	-38.24	325.49	0.16	-38.08
C#CCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004996272	0	33	0.0	-68.09	293.60	0.13	-67.96
C#CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC(F)=C1	REAL250004996273	0	35	0.0	-44.02	315.22	1.65	-42.37
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004996274	0	36	0.0	-59.35	306.45	1.72	-57.63
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@@H](C2CCC2)[NH2+]C1	REAL250004996275	0	42	0.0	-54.70	343.72	3.23	-51.47
C#CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004996276	0	36	0.0	-42.62	292.36	1.43	-41.19
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1=C(C)N(C)N=C1	REAL250004996277	0	34	-1.0	-48.86	309.07	-1.38	-50.24
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=C(N)C=NN1CC	REAL250004996278	0	35	-1.0	-48.65	324.77	0.34	-48.31
C#CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250004996279	0	36	0.0	-57.80	300.82	0.27	-57.53
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004996280	0	29	0.0	-51.76	273.39	-1.21	-52.97
C#CCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004996280	1	28	-1.0	-52.50	269.94	-1.61	-54.11
C#CCCS(=O)(=O)[N-]C(=O)CC1CC2(CCC2)C[NH2+]1	REAL250004996281	0	39	0.0	-38.15	324.83	2.53	-35.62
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004996282	0	36	0.0	-39.35	300.30	1.73	-37.62
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC(F)=C1	REAL250004996283	0	34	-1.0	-43.89	318.14	1.27	-42.62
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CCCCC1	REAL250004996284	0	41	0.0	-40.19	326.01	1.84	-38.35
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004996285	0	35	0.0	-60.17	296.85	1.09	-59.08
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC[C@H]([NH3+])CC1	REAL250004996286	0	38	0.0	-72.33	307.40	0.61	-71.72
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004996287	0	36	0.0	-38.09	309.44	2.03	-36.06
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C2CCC2)[NH2+]C1	REAL250004996288	0	42	0.0	-45.02	337.56	3.19	-41.83
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)N=C1C	REAL250004996289	0	29	-1.0	-45.18	274.82	0.73	-44.45
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250004996290	0	31	-1.0	-42.56	292.59	-0.41	-42.97
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250004996290	1	32	0.0	-50.69	288.54	0.04	-50.65
C#CCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004996291	0	32	-1.0	-46.16	289.35	-2.10	-48.26
C#CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004996291	1	33	0.0	-47.73	291.72	-2.03	-49.76
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]CC1	REAL250004996292	0	39	0.0	-60.08	319.65	2.04	-58.04
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C[NH2+]1)CCCCC2	REAL250004996293	0	42	0.0	-41.56	334.43	2.67	-38.89
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1=CN(C)N=C1C	REAL250004996294	0	34	-1.0	-50.45	310.52	-1.03	-51.48
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250004996295	0	35	-1.0	-43.99	304.15	-1.41	-45.40
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250004996295	1	36	0.0	-46.27	305.58	-1.29	-47.56
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](N)(C(=O)OC)C1	REAL250004996296	0	34	-1.0	-46.12	308.33	-0.40	-46.52
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@]([NH3+])(C(=O)OC)C1	REAL250004996296	1	35	0.0	-62.01	313.21	-0.55	-62.56
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004996297	0	35	0.0	-42.05	286.29	1.23	-40.82
C#CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250004996298	0	33	0.0	-39.09	291.17	0.04	-39.05
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004996299	0	35	0.0	-60.18	296.85	1.09	-59.09
C#CCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004996300	0	29	0.0	-73.42	279.58	-0.92	-74.34
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004996301	0	32	0.0	-39.83	283.60	0.81	-39.02
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC[NH2+]C2)CC1	REAL250004996302	0	42	0.0	-75.06	334.48	2.53	-72.53
C#CCCS(=O)(=O)[N-]C(=O)CC1(C(=C)F)C[NH2+]C1	REAL250004996303	0	33	0.0	-58.59	290.78	0.44	-58.15
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CCC2=C1	REAL250004996304	0	36	0.0	-83.93	314.21	2.85	-81.08
C#CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250004996305	0	38	0.0	-59.48	311.72	1.47	-58.01
C#CCCS(=O)(=O)[N-]C(=O)CC1(C=C)CC[NH2+]CC1	REAL250004996306	0	39	0.0	-65.47	310.82	1.69	-63.78
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CCCC2)C[NH2+]1	REAL250004996307	0	39	0.0	-40.93	319.04	2.12	-38.81
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004996308	0	35	0.0	-41.91	290.95	1.31	-40.60
C#CCCS(=O)(=O)[N-]C(=O)C[NH2+]CCC(F)(F)F	REAL250004996309	0	31	0.0	-45.42	296.55	1.02	-44.40
C#CCCS(=O)(=O)[N-]C(=O)CNCCC(F)(F)F	REAL250004996309	1	30	-1.0	-44.39	293.55	-0.34	-44.73
C#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250004996310	0	39	0.0	-42.35	318.03	2.12	-40.23
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CCC2)C[NH2+]1	REAL250004996311	0	39	0.0	-38.61	320.81	2.42	-36.19
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004996312	0	29	0.0	-49.21	271.77	-1.27	-50.48
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250004996313	0	39	0.0	-63.01	330.98	2.59	-60.42
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(F)C(OC)N1	REAL250004996314	0	35	-1.0	-45.54	310.43	-1.88	-47.42
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1CC2CCC1C2	REAL250004996315	0	38	-1.0	-48.68	311.06	1.29	-47.39
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CCC1C2	REAL250004996315	1	39	0.0	-45.07	310.84	1.67	-43.40
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004996316	0	35	0.0	-39.10	297.43	1.28	-37.82
C#CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004996317	0	31	0.0	-51.37	289.26	-1.32	-52.69
C#CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004996317	1	30	-1.0	-47.07	285.80	-1.64	-48.71
C#CCCS(=O)(=O)[N-]C(=O)C1(CC=C)CCC[NH2+]CC1	REAL250004996318	0	42	0.0	-46.84	322.09	3.06	-43.78
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004996319	0	36	0.0	-40.40	305.12	1.65	-38.75
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC(C)=CC(C)=C1	REAL250004996320	0	37	-1.0	-47.59	330.79	1.72	-45.87
C#CCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004996321	0	32	0.0	-52.27	281.91	0.57	-51.70
C#CCCS(=O)(=O)[N-]C(=O)C1NCCC2=C1C=NN2C	REAL250004996322	0	35	-1.0	-55.09	314.09	-0.75	-55.84
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004996323	0	35	0.0	-44.31	289.90	1.05	-43.26
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CC2)CCC1[NH3+]	REAL250004996324	0	39	0.0	-53.06	312.36	1.94	-51.12
C#CCCS(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250004996325	0	31	-1.0	-52.54	287.22	-0.37	-52.91
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250004996325	1	32	0.0	-48.60	290.23	-0.15	-48.75
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC(=O)OC	REAL250004996326	0	37	0.0	-47.40	326.11	0.14	-47.26
C#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004996327	0	33	0.0	-42.53	286.02	1.34	-41.19
C#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250004996328	0	37	0.0	-72.35	318.15	2.43	-69.92
C#CCCS(=O)(=O)[N-]C(=O)C12CC[NH2+]C1CCCCC2	REAL250004996329	0	42	0.0	-49.61	325.52	1.99	-47.62
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250004996330	0	38	0.0	-80.14	315.01	0.92	-79.22
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=C(CCC[NH2+]C2)O1	REAL250004996331	0	36	0.0	-76.33	314.38	1.60	-74.73
C#CCCS(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250004996332	0	37	-1.0	-46.45	297.22	1.16	-45.29
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250004996332	1	38	0.0	-48.67	291.29	0.92	-47.75
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]CC1	REAL250004996333	0	41	0.0	-52.02	321.92	2.00	-50.02
C#CCCS(=O)(=O)[N-]C(=O)C1=CON=C1C1(C[NH3+])CC1	REAL250004996334	0	35	0.0	-51.48	319.00	0.01	-51.47
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004996335	0	36	0.0	-44.73	292.80	1.59	-43.14
C#CCCS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004996336	0	28	-1.0	-52.81	271.46	-1.35	-54.16
C#CCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004996337	0	33	0.0	-67.16	293.43	0.10	-67.06
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CC=CS1	REAL250004996338	0	31	-1.0	-46.86	300.02	0.26	-46.60
C#CCCS(=O)(=O)[N-]C(=O)CC[C@@H]1C[C@H]([NH3+])C1	REAL250004996339	0	35	0.0	-71.51	304.39	0.48	-71.03
C#CCCS(=O)(=O)[N-]C(=O)C1(CC#C)CC[NH2+]CC1	REAL250004996340	0	37	0.0	-55.12	311.55	2.41	-52.71
C#CCCS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)CN1	REAL250004996341	0	31	-1.0	-51.08	292.77	-4.59	-55.67
C#CCCS(=O)(=O)[N-]C(=O)C1NCCC2=NN(C)C=C21	REAL250004996342	0	35	-1.0	-49.44	313.41	-0.79	-50.23
C#CCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)ON	REAL250004996343	0	35	-1.0	-51.01	325.19	2.48	-48.53
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCOC2=C1	REAL250004996344	0	33	-1.0	-56.69	301.98	0.85	-55.84
C#CCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2C	REAL250004996345	0	37	0.0	-73.79	318.56	-1.13	-74.92
C#CCCS(=O)(=O)[N-]C(=O)C1=C(N)C=C(Cl)S1	REAL250004996346	0	25	-1.0	-46.46	271.49	0.35	-46.11
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004996347	0	30	-1.0	-42.80	283.01	-1.69	-44.49
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004996347	1	31	0.0	-38.44	286.21	-1.36	-39.80
C#CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004996348	0	39	0.0	-58.07	325.64	2.46	-55.61
C#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2N1	REAL250004996349	0	32	-1.0	-51.17	301.72	0.37	-50.80
C#CCCS(=O)(=O)[N-]C(=O)C(N)C(C)C1=CC=CC=C1	REAL250004996350	0	37	-1.0	-44.72	325.09	1.90	-42.82
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004996351	0	36	0.0	-59.88	314.27	0.90	-58.98
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004996352	0	35	0.0	-37.10	297.10	1.46	-35.64
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004996353	0	36	0.0	-42.66	293.02	1.14	-41.52
C#CCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004996354	0	36	0.0	-68.18	296.77	2.19	-65.99
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004996355	0	35	-1.0	-51.55	301.64	-1.37	-52.92
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004996356	0	36	0.0	-61.68	300.88	1.37	-60.31
C#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004996357	0	38	0.0	-60.32	328.43	2.03	-58.29
C#CCCS(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004996358	0	35	-1.0	-49.97	297.10	0.63	-49.34
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004996358	1	36	0.0	-49.24	299.68	0.71	-48.53
C#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004996359	0	35	0.0	-76.24	316.44	1.39	-74.85
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004996360	0	35	0.0	-67.02	296.76	0.15	-66.87
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CN(C)N=C1	REAL250004996361	0	34	-1.0	-47.30	315.07	-1.05	-48.35
C#CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CC(C)(C)O1	REAL250004996362	0	39	0.0	-70.91	323.08	1.08	-69.83
C#CCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004996363	0	35	0.0	-64.47	296.58	0.96	-63.51
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCC1	REAL250004996364	0	42	0.0	-54.57	332.52	3.22	-51.35
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004996365	0	35	0.0	-40.24	298.53	1.01	-39.23
C#CCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004996366	0	35	0.0	-40.23	298.53	1.02	-39.21
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004996367	0	33	0.0	-48.46	286.28	-1.72	-50.18
C#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004996368	0	40	0.0	-69.56	332.17	2.81	-66.75
C#CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004996369	0	32	0.0	-69.20	290.27	0.26	-68.94
C#CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004996369	1	31	-1.0	-52.87	287.18	-1.12	-53.99
C#CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1(C)C	REAL250004996370	0	38	0.0	-56.76	314.20	1.44	-55.32
C#CCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004996371	0	37	0.0	-55.21	306.24	0.85	-54.36
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250004996372	0	38	0.0	-57.11	308.29	1.77	-55.34
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004996373	0	39	0.0	-39.99	321.15	2.38	-37.61
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004996374	0	34	-1.0	-48.58	289.38	0.15	-48.43
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004996374	1	35	0.0	-45.39	296.03	0.57	-44.82
C#CCCS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004996375	0	36	0.0	-58.96	305.65	1.39	-57.57
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250004996376	0	37	-1.0	-48.47	318.86	0.58	-47.89
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250004996376	1	38	0.0	-45.17	321.23	0.92	-44.25
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1CC2(CCC2)C1	REAL250004996377	0	38	-1.0	-48.15	326.75	1.34	-46.81
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004996377	1	39	0.0	-47.67	323.66	1.78	-45.89
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004996378	0	39	0.0	-46.20	307.28	0.94	-45.26
C#CCCS(=O)(=O)[N-]C(=O)C1CCNC2C1C2(F)F	REAL250004996379	0	32	-1.0	-50.39	289.82	0.06	-50.33
C#CCCS(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250004996380	0	27	-1.0	-44.69	265.93	-1.64	-46.33
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004996381	0	39	0.0	-56.03	326.40	1.31	-54.72
C#CCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004996382	0	35	0.0	-47.71	294.64	0.94	-46.77
C#CCCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004996383	0	39	0.0	-81.51	316.71	0.86	-80.65
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004996384	0	28	-1.0	-56.21	269.50	-1.53	-57.74
C#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004996385	0	36	0.0	-43.16	299.93	1.80	-41.36
C#CCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004996386	0	35	0.0	-65.50	297.03	0.01	-65.49
C#CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004996387	0	37	0.0	-69.25	304.30	2.18	-67.07
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004996388	0	35	-1.0	-46.93	311.37	2.67	-44.26
C#CCCS(=O)(=O)[N-]C(=O)C(N)CCOC(C)C	REAL250004996389	0	37	-1.0	-45.19	327.73	-1.03	-46.22
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250004996389	1	38	0.0	-46.26	328.86	-0.72	-46.98
C#CCCS(=O)(=O)[N-]C(=O)C(N)CCOCC	REAL250004996390	0	34	-1.0	-45.06	307.46	-1.78	-46.84
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250004996390	1	35	0.0	-46.46	308.59	-1.48	-47.94
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004996391	0	35	0.0	-41.09	298.41	0.96	-40.13
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC1CCOCC1	REAL250004996392	0	38	-1.0	-48.03	321.37	-1.06	-49.09
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004996392	1	39	0.0	-46.93	324.47	-0.73	-47.66
C#CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004996393	0	32	0.0	-57.04	290.59	-4.42	-61.46
C#CCCS(=O)(=O)[N-]C(=O)CC1(N)CS(=O)(=O)C1	REAL250004996393	1	31	-1.0	-48.25	292.25	-4.68	-52.93
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004996394	0	33	0.0	-65.69	290.39	-2.06	-67.75
C#CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2CCCCC12	REAL250004996395	0	42	0.0	-51.14	335.90	2.55	-48.59
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004996396	0	35	0.0	-64.96	293.79	1.18	-63.78
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004996397	0	36	-1.0	-44.03	304.83	0.44	-43.59
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004996397	1	37	0.0	-41.62	302.86	0.47	-41.15
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=C1OC	REAL250004996398	0	36	0.0	-85.63	321.38	1.20	-84.43
C#CCCS(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004996399	0	31	-1.0	-45.36	285.05	-0.68	-46.04
C#CCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004996400	0	32	0.0	-42.66	288.03	0.82	-41.84
C#CCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004996400	1	31	-1.0	-45.21	284.91	-0.47	-45.68
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004996401	0	39	0.0	-52.86	311.52	0.87	-51.99
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004996402	0	35	0.0	-67.04	296.74	0.15	-66.89
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250004996403	0	36	0.0	-75.95	307.37	-1.57	-77.52
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004996404	0	39	0.0	-59.61	314.57	1.74	-57.87
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250004996405	0	31	-1.0	-47.62	289.53	-2.11	-49.73
C#CCCS(=O)(=O)[N-]C(=O)C12C[NH2+]CC1CCCCC2	REAL250004996406	0	42	0.0	-52.49	324.76	2.07	-50.42
C#CCCS(=O)(=O)[N-]C(=O)C1=NN(C)C2=C1C[NH2+]CC2	REAL250004996407	0	36	0.0	-70.38	316.20	0.38	-70.00
C#CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004996408	0	36	0.0	-77.54	325.36	1.18	-76.36
C#CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004996409	0	35	0.0	-61.55	297.92	1.23	-60.32
C#CCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004996410	0	38	0.0	-75.94	306.87	0.62	-75.32
C#CCCS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004996411	0	36	0.0	-70.43	314.02	-1.06	-71.49
C#CCCS(=O)(=O)[N-]C(=O)C1CCNC2=CC=CC=C21	REAL250004996412	0	35	-1.0	-50.26	304.92	3.05	-47.21
C#CCCS(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004996413	0	34	-1.0	-50.62	304.10	0.78	-49.84
C#CCCS(=O)(=O)[N-]C(=O)C1=NC=C(N)C=C1Cl	REAL250004996414	0	27	-1.0	-55.60	276.64	-0.78	-56.38
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004996415	0	31	0.0	-81.64	289.99	-1.10	-82.74
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004996416	0	36	0.0	-54.43	308.50	2.75	-51.68
C#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC(C)=C1	REAL250004996417	0	38	0.0	-50.51	328.63	2.65	-47.86
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004996418	0	39	0.0	-56.79	302.86	1.32	-55.47
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1CC2	REAL250004996419	0	42	0.0	-53.70	320.66	2.27	-51.43
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]2O[C@H](C)C[C@@H]2[NH2+]1	REAL250004996420	0	37	0.0	-37.01	311.37	0.11	-36.90
C#CCCS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004996421	0	27	-1.0	-51.41	268.02	-2.27	-53.68
C#CCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004996421	1	28	0.0	-81.64	271.49	-1.86	-83.50
C#CCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@@H]2CC[C@@H](C2)C1	REAL250004996422	0	38	-1.0	-46.36	302.31	1.89	-44.47
C#CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004996422	1	39	0.0	-44.84	307.08	1.41	-43.43
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250004996423	0	38	0.0	-52.76	312.58	1.03	-51.73
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004996424	0	36	0.0	-58.52	299.15	1.86	-56.66
C#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(N)C=C2)CC1	REAL250004996425	0	35	-1.0	-50.87	311.82	3.06	-47.81
C#CCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004996426	0	36	0.0	-69.88	302.73	-0.37	-70.25
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004996427	0	36	0.0	-42.02	288.46	0.78	-41.24
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC([NH3+])C2)CC1	REAL250004996428	0	42	0.0	-78.68	340.67	1.80	-76.88
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004996429	0	39	0.0	-73.28	320.86	2.21	-71.07
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004996430	0	36	0.0	-59.02	311.42	0.30	-58.72
C#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004996431	0	36	0.0	-42.19	303.61	2.49	-39.70
C#CCCS(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004996432	0	31	-1.0	-45.65	286.97	-0.82	-46.47
C#CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CSC=C1	REAL250004996433	0	31	-1.0	-46.67	299.59	0.10	-46.57
C#CCCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC(C2)C1	REAL250004996434	0	38	-1.0	-46.39	302.33	1.89	-44.50
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004996434	1	39	0.0	-51.27	295.77	0.85	-50.42
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(CC1[NH3+])C2(C)C	REAL250004996435	0	42	0.0	-58.70	323.02	1.56	-57.14
C#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004996436	0	32	-1.0	-43.17	288.96	-0.90	-44.07
C#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004996436	1	33	0.0	-54.23	291.94	0.41	-53.82
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1F	REAL250004996437	0	28	-1.0	-50.32	277.36	0.82	-49.50
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(C)[NH3+])N=C1	REAL250004996438	0	35	0.0	-68.39	318.57	-0.47	-68.86
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=C(C[NH3+])C(C)=C1	REAL250004996439	0	38	0.0	-87.74	328.00	1.82	-85.92
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250004996440	0	36	0.0	-62.43	308.48	-0.52	-62.95
C#CCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004996441	0	36	0.0	-71.13	309.53	-1.38	-72.51
C#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004996442	0	38	0.0	-48.02	327.51	2.69	-45.33
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004996443	0	37	0.0	-41.40	309.30	0.61	-40.79
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004996444	0	33	0.0	-47.35	282.48	-0.29	-47.64
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004996444	1	32	-1.0	-45.44	279.42	-1.63	-47.07
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004996445	0	29	0.0	-67.87	275.73	-2.97	-70.84
C#CCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004996445	1	29	0.0	-84.08	275.63	-2.97	-87.05
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004996445	1	28	-1.0	-45.86	272.27	-3.38	-49.24
C#CCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004996446	0	35	0.0	-37.43	294.09	1.48	-35.95
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004996447	0	36	0.0	-67.35	299.93	1.37	-65.98
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004996448	0	35	0.0	-37.38	294.07	1.48	-35.90
C#CCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004996449	0	33	0.0	-46.63	289.67	0.71	-45.92
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004996450	0	27	-1.0	-45.08	274.91	-1.81	-46.89
C#CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004996451	0	37	0.0	-42.79	309.18	0.45	-42.34
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004996452	0	35	0.0	-49.59	293.73	1.18	-48.41
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004996453	0	39	0.0	-61.74	315.68	1.98	-59.76
C#CCCS(=O)(=O)[N-]C(=O)C(N)CCC(F)(F)F	REAL250004996454	0	30	-1.0	-43.25	291.56	-0.65	-43.90
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004996454	1	31	0.0	-50.05	292.69	-0.35	-50.40
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(CN)=N1	REAL250004996455	0	30	-1.0	-52.50	293.89	-1.96	-54.46
C#CCCS(=O)(=O)[N-]C(=O)C1=C(C)SC(C[NH3+])=N1	REAL250004996455	1	31	0.0	-78.32	297.35	-1.56	-79.88
C#CCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004996456	0	33	0.0	-65.33	286.95	1.01	-64.32
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250004996457	0	36	0.0	-55.85	307.00	1.35	-54.50
C#CCCS(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250004996458	0	38	0.0	-42.27	301.97	2.31	-39.96
C#CCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004996459	0	36	0.0	-44.10	304.11	2.11	-41.99
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004996460	0	33	0.0	-43.76	277.08	-2.17	-45.93
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)N1	REAL250004996461	0	31	-1.0	-49.36	295.42	-0.29	-49.65
C#CCCS(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250004996462	0	38	0.0	-66.76	308.62	1.25	-65.51
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004996463	0	35	-1.0	-45.76	301.03	0.63	-45.13
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004996463	1	36	0.0	-45.83	302.98	1.23	-44.60
C#CCCS(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004996464	0	32	-1.0	-39.99	280.03	0.91	-39.08
C#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004996464	1	33	0.0	-43.53	283.13	1.19	-42.34
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC2=CC=CC=C2N1	REAL250004996465	0	35	-1.0	-48.39	312.88	2.49	-45.90
C#CCCS(=O)(=O)[N-]C(=O)[C@@]12CCCC[C@H]1[NH2+]CCC2	REAL250004996466	0	42	0.0	-44.97	324.49	2.70	-42.27
C#CCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004996467	0	31	0.0	-73.09	279.61	-2.68	-75.77
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CSCC	REAL250004996468	0	31	-1.0	-43.26	296.86	-0.46	-43.72
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004996469	0	28	-1.0	-56.93	271.93	0.73	-56.20
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004996470	0	36	0.0	-68.82	306.18	1.59	-67.23
C#CCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004996471	0	39	0.0	-57.53	312.60	2.20	-55.33
C#CCCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004996472	0	31	0.0	-62.94	300.47	-1.40	-64.34
C#CCCS(=O)(=O)[N-]C(=O)CC1=CSC(CN)=N1	REAL250004996472	1	30	-1.0	-55.14	297.01	-1.81	-56.95
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004996473	0	27	-1.0	-48.55	277.28	-2.48	-51.03
C#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004996473	1	28	0.0	-76.60	280.75	-2.08	-78.68
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250004996474	0	32	0.0	-68.18	293.53	-1.12	-69.30
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250004996474	1	31	-1.0	-48.19	290.07	-1.52	-49.71
C#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004996475	0	41	0.0	-53.46	332.68	2.30	-51.16
C#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250004996476	0	40	0.0	-51.93	320.42	1.33	-50.60
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004996477	0	31	-1.0	-53.74	290.59	-1.36	-55.10
C#CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004996477	1	31	-1.0	-48.44	288.81	-1.38	-49.82
C#CCCS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004996478	0	39	0.0	-70.43	331.80	1.56	-68.87
C#CCCS(=O)(=O)[N-]C(=O)[C@H](N)CCS(C)(=O)=O	REAL250004996479	0	33	-1.0	-60.38	313.61	-4.29	-64.67
C#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004996480	0	39	0.0	-71.84	320.55	2.24	-69.60
C#CCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004996481	0	35	0.0	-53.63	292.17	0.81	-52.82
C#CCCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004996482	0	39	0.0	-71.82	328.03	2.63	-69.19
C#CCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004996483	0	31	0.0	-66.77	274.65	-0.88	-67.65
C#CCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004996484	0	31	0.0	-84.94	293.00	-1.10	-86.04
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004996485	0	34	0.0	-41.92	303.72	-0.22	-42.14
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004996486	0	33	0.0	-56.72	284.11	-0.20	-56.92
C#CCCS(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCC2=NN1C	REAL250004996487	0	36	0.0	-57.72	311.78	0.91	-56.81
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004996488	0	33	0.0	-70.13	283.18	0.87	-69.26
C#CCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004996489	0	33	0.0	-67.88	289.48	-2.10	-69.98
C#CCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250004996490	0	36	0.0	-58.88	302.24	-1.50	-60.38
C#CCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004996491	0	36	0.0	-59.57	297.93	0.77	-58.80
C#CCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004996492	0	33	0.0	-68.03	282.27	1.20	-66.83
C#CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004996493	0	36	0.0	-55.38	299.18	1.42	-53.96
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004996494	0	33	0.0	-67.97	290.40	0.33	-67.64
C#CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1(C)C	REAL250004996495	0	41	0.0	-62.44	320.89	2.00	-60.44
C#CCCS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004996496	0	36	0.0	-91.29	312.04	1.92	-89.37
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004996497	0	34	0.0	-44.76	287.87	-1.12	-45.88
C#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004996498	0	35	-1.0	-46.97	313.06	2.69	-44.28
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C(OC)=C1	REAL250004996499	0	36	0.0	-79.47	322.11	0.15	-79.32
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250004996500	0	36	0.0	-63.30	303.20	0.51	-62.79
C#CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004996501	0	35	0.0	-60.99	299.53	1.26	-59.73
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004996502	0	36	0.0	-51.94	310.79	1.07	-50.87
C#CCCS(=O)(=O)[N-]C(=O)C1CNCC2=NC=CN2C1	REAL250004996502	1	35	-1.0	-44.55	308.05	-0.09	-44.64
C#CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004996503	0	29	-1.0	-53.23	276.53	-1.40	-54.63
C#CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004996503	1	30	0.0	-69.33	280.00	0.11	-69.22
C#CCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004996504	0	36	0.0	-66.74	305.40	0.78	-65.96
C#CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004996505	0	35	0.0	-53.26	293.36	0.83	-52.43
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250004996506	0	36	0.0	-58.43	304.64	0.41	-58.02
C#CCCS(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250004996506	1	35	-1.0	-50.56	301.92	-0.81	-51.37
C#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC2C(=O)[O-])C1	REAL250004996507	0	35	-2.0	-117.35	318.19	4.14	-113.21
C#CCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004996508	0	35	0.0	-64.72	298.17	0.06	-64.66
C#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004996509	0	33	0.0	-53.00	283.39	0.83	-52.17
C#CCCS(=O)(=O)[N-]C(=O)[C@@]1(C[NH3+])C[C@@H]1C(F)(F)F	REAL250004996510	0	32	0.0	-50.28	294.52	0.59	-49.69
C#CCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004996511	0	36	0.0	-69.58	292.86	1.60	-67.98
C#CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004996512	0	33	0.0	-54.66	287.99	0.90	-53.76
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004996513	0	35	0.0	-52.74	304.02	0.90	-51.84
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250004996514	0	38	0.0	-61.38	312.79	1.38	-60.00
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004996515	0	32	0.0	-76.68	286.91	-0.34	-77.02
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004996516	0	32	0.0	-68.30	287.87	-0.28	-68.58
C#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004996517	0	37	0.0	-58.60	313.67	0.95	-57.65
C#CCCS(=O)(=O)[N-]C(=O)C1CNC2(CCC2)CO1	REAL250004996517	1	36	-1.0	-50.53	309.77	-0.23	-50.76
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004996518	0	32	0.0	-37.19	291.04	0.87	-36.32
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004996519	0	35	0.0	-40.20	305.74	-1.30	-41.50
C#CCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004996520	0	36	0.0	-51.38	298.20	0.59	-50.79
C#CCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H]1C1=CC=CC=C1	REAL250004996521	0	35	-1.0	-47.72	315.37	1.76	-45.96
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004996522	0	35	-1.0	-46.02	299.33	-1.65	-47.67
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004996522	1	36	0.0	-46.00	302.09	-1.10	-47.10
C#CCCS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004996523	0	40	0.0	-79.99	330.30	-1.66	-81.65
C#CCCS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004996524	0	28	-1.0	-41.68	269.48	-1.01	-42.69
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004996525	0	32	-1.0	-45.41	281.37	-1.98	-47.39
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004996525	1	33	0.0	-38.98	284.56	-0.66	-39.64
C#CCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004996526	0	37	0.0	-76.74	315.13	-1.19	-77.93
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004996527	0	33	0.0	-40.45	279.97	0.99	-39.46
C#CCCS(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250004996528	0	36	0.0	-42.61	309.28	-0.31	-42.92
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250004996529	0	36	0.0	-40.95	312.72	-0.15	-41.10
C#CCCS(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004996530	0	35	-1.0	-48.31	302.27	0.79	-47.52
C#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004996530	1	36	0.0	-48.16	300.80	1.35	-46.81
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004996531	0	32	0.0	-80.30	298.61	-1.29	-81.59
COCC1CCN(S(=O)(=O)[N-]C(=O)CCC[NH3+])CC1	REAL250004996532	0	42	0.0	-66.27	338.17	-2.12	-68.39
COCC1CCN(S(=O)(=O)[N-]C(=O)C(C)[NH3+])CC1	REAL250004996533	0	39	0.0	-46.28	315.83	-2.87	-49.15
COCC1CCN(S(=O)(=O)[N-]C(=O)C(C)N)CC1	REAL250004996533	1	38	-1.0	-47.56	312.62	-3.19	-50.75
CC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996534	0	41	-1.0	-48.22	331.59	-2.45	-50.67
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996534	1	42	0.0	-44.81	334.68	-2.12	-46.93
COCC1CCN(S(=O)(=O)[N-]C(=O)CON)CC1	REAL250004996535	0	36	-1.0	-49.12	305.45	-2.50	-51.62
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996536	0	39	0.0	-43.54	316.85	-1.58	-45.12
COCC1CCN(S(=O)(=O)[N-]C(=O)C2([NH3+])CC2)CC1	REAL250004996537	0	40	0.0	-51.97	325.47	-2.04	-54.01
COCC1CCN(S(=O)(=O)[N-]C(=O)C2(N)CC2)CC1	REAL250004996537	1	39	-1.0	-46.36	322.54	-2.33	-48.69
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996538	0	42	0.0	-55.81	338.41	-1.03	-56.84
COCC1CCN(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])CC1	REAL250004996539	0	42	0.0	-43.70	333.82	-2.05	-45.75
COCC1CCN(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])CC1	REAL250004996540	0	39	0.0	-46.59	316.22	-2.93	-49.52
COCC1CCN(S(=O)(=O)[N-]C(=O)[C@@H](C)N)CC1	REAL250004996540	1	38	-1.0	-47.63	312.64	-3.19	-50.82
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996541	0	42	0.0	-42.43	333.72	-1.07	-43.50
COCC1CCN(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])CC1	REAL250004996542	0	39	0.0	-46.31	315.84	-2.87	-49.18
COCC1CCN(S(=O)(=O)[N-]C(=O)[C@H](C)N)CC1	REAL250004996542	1	38	-1.0	-44.54	312.90	-3.26	-47.80
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996543	0	42	0.0	-42.01	338.54	-0.73	-42.74
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996544	0	42	0.0	-42.40	333.73	-1.06	-43.46
COCC1CCN(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])CC1	REAL250004996545	0	42	0.0	-61.74	334.05	-2.22	-63.96
COCC1CCN(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])CC1	REAL250004996546	0	42	0.0	-43.34	333.82	-2.04	-45.38
COCC1CCN(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])CC1	REAL250004996547	0	42	0.0	-43.67	333.81	-2.05	-45.72
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996548	0	41	-1.0	-48.16	331.60	-2.45	-50.61
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996548	1	42	0.0	-45.00	334.67	-2.12	-47.12
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1CCC(COC)CC1	REAL250004996549	0	42	0.0	-42.42	333.74	-1.06	-43.48
COCC1CCN(S(=O)(=O)[N-]C(=O)[C@H](C)ON)CC1	REAL250004996550	0	39	-1.0	-49.14	326.36	-1.79	-50.93
COCC1CCN(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)CC1	REAL250004996551	0	39	-1.0	-49.21	326.34	-1.81	-51.02
COCC1CCN(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)CC1	REAL250004996552	0	38	-1.0	-41.69	319.40	-3.11	-44.80
COCC1CCN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])CC1	REAL250004996553	0	40	0.0	-63.43	326.52	-2.13	-65.56
CC1=C(CCS(=O)(=O)[N-]C(=O)CCC[NH3+])SC=N1	REAL250004996554	0	35	0.0	-65.66	314.20	-1.27	-66.93
CC1=C(CCS(=O)(=O)[N-]C(=O)C(C)N)SC=N1	REAL250004996555	0	31	-1.0	-44.33	288.95	-2.41	-46.74
CC1=C(CCS(=O)(=O)[N-]C(=O)C(C)[NH3+])SC=N1	REAL250004996555	1	32	0.0	-46.01	292.26	-2.09	-48.10
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996556	0	34	-1.0	-47.90	308.08	-1.59	-49.49
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996556	1	35	0.0	-44.45	311.16	-1.26	-45.71
CC1=C(CCS(=O)(=O)[N-]C(=O)CON)SC=N1	REAL250004996557	0	29	-1.0	-49.47	281.48	-1.78	-51.25
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996558	0	32	0.0	-43.07	292.88	-0.74	-43.81
CC1=C(CCS(=O)(=O)[N-]C(=O)C2(N)CC2)SC=N1	REAL250004996559	0	32	-1.0	-48.09	298.66	-1.47	-49.56
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996560	0	35	0.0	-55.26	314.44	-0.19	-55.45
CC1=C(CCS(=O)(=O)[N-]C(=O)CC(C)[NH3+])SC=N1	REAL250004996561	0	35	0.0	-42.92	309.85	-1.24	-44.16
CC1=C(CCS(=O)(=O)[N-]C(=O)[C@@H](C)N)SC=N1	REAL250004996562	0	31	-1.0	-44.32	289.41	-2.39	-46.71
CC1=C(CCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])SC=N1	REAL250004996562	1	32	0.0	-45.74	292.32	-2.00	-47.74
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996563	0	35	0.0	-41.98	310.22	-0.19	-42.17
CC1=C(CCS(=O)(=O)[N-]C(=O)[C@H](C)N)SC=N1	REAL250004996564	0	31	-1.0	-47.56	289.40	-2.39	-49.95
CC1=C(CCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])SC=N1	REAL250004996564	1	32	0.0	-45.99	292.71	-2.07	-48.06
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996565	0	35	0.0	-41.62	314.57	0.11	-41.51
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996566	0	35	0.0	-41.96	309.77	-0.22	-42.18
CC1=C(CCS(=O)(=O)[N-]C(=O)C(C)C[NH3+])SC=N1	REAL250004996567	0	35	0.0	-60.92	310.10	-1.38	-62.30
CC1=C(CCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])SC=N1	REAL250004996568	0	35	0.0	-42.93	310.30	-1.22	-44.15
CC1=C(CCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])SC=N1	REAL250004996569	0	35	0.0	-42.93	310.30	-1.22	-44.15
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996570	0	34	-1.0	-44.62	310.03	-1.57	-46.19
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996570	1	35	0.0	-44.44	311.17	-1.26	-45.70
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1=C(C)N=CS1	REAL250004996571	0	35	0.0	-41.96	310.22	-0.20	-42.16
CC1=C(CCS(=O)(=O)[N-]C(=O)[C@H](C)ON)SC=N1	REAL250004996572	0	32	-1.0	-50.72	302.14	-1.05	-51.77
CC1=C(CCS(=O)(=O)[N-]C(=O)[C@@H](C)ON)SC=N1	REAL250004996573	0	32	-1.0	-50.76	302.14	-1.05	-51.81
CC1=C(CCS(=O)(=O)[N-]C(=O)[C@@H](N)CF)SC=N1	REAL250004996574	0	31	-1.0	-43.68	295.35	-2.26	-45.94
CC1=C(CCS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])SC=N1	REAL250004996575	0	33	0.0	-62.66	303.44	-1.29	-63.95
COCCOCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004996576	0	42	-1.0	-45.20	352.52	-2.52	-47.72
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004996576	1	43	0.0	-44.90	353.86	-2.24	-47.14
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004996577	0	42	-1.0	-48.35	350.48	-2.58	-50.93
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004996577	1	43	0.0	-46.84	352.63	-1.99	-48.83
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996578	0	43	0.0	-42.85	354.02	-1.91	-44.76
COCCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004996579	0	41	0.0	-41.38	339.54	-1.32	-42.70
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996580	0	43	0.0	-42.65	354.03	-1.91	-44.56
COCCOCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004996581	0	39	0.0	-48.55	329.60	-1.81	-50.36
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996582	0	40	-1.0	-44.92	348.11	-2.48	-47.40
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996582	1	41	0.0	-46.36	349.24	-2.18	-48.54
COCCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004996583	0	41	0.0	-56.58	335.24	-1.73	-58.31
COCCOCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004996584	0	40	0.0	-68.03	332.10	-2.89	-70.92
COCCOCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004996585	0	38	0.0	-49.33	326.54	-3.02	-52.35
COCCOCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004996586	0	40	0.0	-42.39	330.47	-2.95	-45.34
COCCOCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004996587	0	39	0.0	-78.54	334.23	-2.46	-81.00
COCCOCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004996588	0	41	0.0	-46.14	341.08	-2.02	-48.16
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCOCCOC)C1	REAL250004996589	0	41	0.0	-59.78	344.30	-1.31	-61.09
COCCOCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004996590	0	41	0.0	-69.60	344.60	-3.57	-73.17
COCCOCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004996591	0	41	0.0	-59.65	345.20	-2.31	-61.96
COCCOCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004996592	0	41	0.0	-70.96	344.46	-2.31	-73.27
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004996593	0	41	0.0	-39.87	335.04	-2.27	-42.14
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004996594	0	38	0.0	-57.77	323.31	-2.92	-60.69
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004996595	0	39	0.0	-44.79	325.07	-1.69	-46.48
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004996596	0	39	0.0	-46.38	326.18	-3.16	-49.54
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004996597	0	39	0.0	-45.84	323.97	-1.71	-47.55
COCCOCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004996598	0	38	0.0	-42.11	319.78	-2.07	-44.18
COCCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004996599	0	41	0.0	-65.61	338.01	-1.50	-67.11
COCCOCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004996600	0	37	0.0	-66.17	318.42	-3.50	-69.67
COCCOCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004996601	0	41	0.0	-60.74	337.88	-1.54	-62.28
COCCOCCS(=O)(=O)[N-]C(=O)C(C)N	REAL250004996602	0	33	-1.0	-44.65	293.17	-4.64	-49.29
COCCOCCS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004996602	1	34	0.0	-46.59	296.48	-4.32	-50.91
COCCOCCS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004996603	0	39	-1.0	-48.18	327.96	-2.89	-51.07
COCCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004996603	1	40	0.0	-45.62	330.14	-2.90	-48.52
COCCOCCS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004996604	0	42	-1.0	-45.16	352.50	-2.51	-47.67
COCCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004996604	1	43	0.0	-44.95	353.58	-2.25	-47.20
COCCOCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004996605	0	40	0.0	-71.32	339.92	-2.71	-74.03
COCCOCCS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004996606	0	37	-1.0	-48.17	329.58	-7.70	-55.87
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996607	0	36	-1.0	-44.96	313.80	-3.82	-48.78
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996607	1	37	0.0	-45.19	314.93	-3.51	-48.70
COCCOCCS(=O)(=O)[N-]C(=O)CON	REAL250004996608	0	31	-1.0	-49.66	285.70	-4.01	-53.67
C[NH2+]CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996609	0	34	0.0	-43.70	297.11	-2.97	-46.67
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004996610	0	42	-1.0	-45.31	344.43	-2.38	-47.69
COCCOCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004996611	0	40	-1.0	-50.60	334.81	-2.63	-53.23
COCCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004996611	1	41	0.0	-51.68	338.83	-2.43	-54.11
COCCOCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004996612	0	43	0.0	-73.30	361.42	-1.93	-75.23
COCCOCCS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004996613	0	34	-1.0	-48.38	302.42	-3.72	-52.10
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996614	0	37	0.0	-55.73	318.66	-2.42	-58.15
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004996615	0	39	0.0	-43.03	329.11	-1.44	-44.47
COCCOCCS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004996616	0	40	-1.0	-50.05	337.29	-2.30	-52.35
COCCOCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004996616	1	41	0.0	-47.97	340.91	-1.95	-49.92
COCCOCCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004996617	0	37	0.0	-43.71	314.07	-3.47	-47.18
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996618	0	42	-1.0	-49.42	349.26	-2.55	-51.97
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996618	1	43	0.0	-47.58	351.61	-2.18	-49.76
COCCOCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004996619	0	38	0.0	-55.14	319.17	-2.29	-57.43
COCCOCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004996620	0	38	0.0	-66.26	334.33	-6.44	-72.70
COCCOCCS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004996620	1	37	-1.0	-46.08	331.04	-6.84	-52.92
COCCOCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004996621	0	41	0.0	-42.06	350.46	-0.57	-42.63
COCCOCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004996622	0	41	0.0	-52.24	350.33	-0.85	-53.09
COCCOCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004996623	0	40	0.0	-40.23	335.96	-1.61	-41.84
COCCOCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004996624	0	43	0.0	-52.41	357.51	-1.04	-53.45
COCCOCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004996625	0	38	0.0	-40.14	328.78	-1.41	-41.55
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004996626	0	33	-1.0	-47.71	292.88	-4.58	-52.29
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004996626	1	34	0.0	-46.62	296.48	-4.32	-50.94
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004996627	0	41	0.0	-40.78	337.98	-1.23	-42.01
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996628	0	37	0.0	-42.55	313.99	-2.44	-44.99
COCCOCCS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004996629	0	39	-1.0	-48.96	327.07	-3.21	-52.17
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004996629	1	40	0.0	-45.63	330.14	-2.90	-48.53
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004996630	0	38	0.0	-42.33	319.11	-2.07	-44.40
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004996631	0	41	0.0	-40.86	337.99	-1.23	-42.09
COCCOCCS(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004996632	0	33	-1.0	-44.70	293.17	-4.64	-49.34
COCCOCCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004996632	1	34	0.0	-46.70	296.48	-4.32	-51.02
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004996633	0	39	-1.0	-45.47	328.66	-3.21	-48.68
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004996633	1	40	0.0	-45.86	329.74	-2.91	-48.77
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996634	0	42	-1.0	-48.19	345.95	-2.25	-50.44
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996634	1	43	0.0	-45.63	349.06	-1.93	-47.56
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004996635	0	39	0.0	-70.30	331.91	-1.45	-71.75
COCCOCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004996636	0	41	0.0	-40.26	339.53	-1.19	-41.45
COCCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004996637	0	39	0.0	-63.81	330.07	-2.80	-66.61
COCCOCCS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004996637	1	38	-1.0	-50.98	326.90	-4.16	-55.14
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996638	0	37	0.0	-42.17	318.79	-2.12	-44.29
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004996639	0	38	0.0	-65.90	323.23	-3.09	-68.99
CCCC(N)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996640	0	39	-1.0	-48.29	333.35	-3.07	-51.36
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996640	1	40	0.0	-45.41	336.43	-2.74	-48.15
COCCOCCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004996641	0	35	-1.0	-43.41	317.59	-3.66	-47.07
COCCOCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004996641	1	36	0.0	-41.60	320.87	-2.26	-43.86
COCCOCCS(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250004996642	0	40	-1.0	-49.32	345.52	-4.78	-54.10
COCCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004996642	1	41	0.0	-47.79	348.61	-4.45	-52.24
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996643	0	37	0.0	-42.52	314.00	-2.45	-44.97
CCCCC(N)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996644	0	42	-1.0	-44.97	356.80	-2.26	-47.23
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996644	1	43	0.0	-45.43	357.93	-1.96	-47.39
COCCOCCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004996645	0	37	0.0	-61.58	314.33	-3.61	-65.19
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004996646	0	41	0.0	-55.99	338.54	-1.78	-57.77
COCCOCCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004996647	0	37	0.0	-43.72	314.07	-3.47	-47.19
COCCOCCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004996648	0	37	0.0	-43.56	314.07	-3.47	-47.03
COCCOCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004996649	0	43	0.0	-42.38	349.18	-2.17	-44.55
COCCOCCS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004996650	0	37	-1.0	-46.89	318.70	-3.25	-50.14
COCCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004996650	1	38	0.0	-50.63	320.65	-2.97	-53.60
COCCOCCS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004996651	0	38	-1.0	-47.11	326.87	-4.96	-52.07
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004996652	0	41	0.0	-46.48	338.01	-1.33	-47.81
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004996653	0	38	-1.0	-47.14	326.87	-4.97	-52.11
COCCOCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004996654	0	38	0.0	-62.39	330.72	-3.94	-66.33
COCCOCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004996655	0	43	0.0	-62.90	352.78	-2.33	-65.23
COCCOCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004996656	0	40	0.0	-64.56	336.39	-2.77	-67.33
COCCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004996657	0	40	0.0	-41.60	329.28	-2.91	-44.51
COCCOCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004996658	0	38	0.0	-57.10	325.93	-2.24	-59.34
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996659	0	36	-1.0	-48.24	311.85	-3.84	-52.08
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996659	1	37	0.0	-45.03	314.93	-3.51	-48.54
COCCOCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004996660	0	41	0.0	-41.47	339.82	-1.72	-43.19
COCCOCCS(=O)(=O)[N-]C(=O)C(N)COC	REAL250004996661	0	37	-1.0	-46.34	326.26	-5.52	-51.86
COCCOCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004996662	0	43	0.0	-68.76	343.37	-2.37	-71.13
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004996663	0	38	0.0	-54.81	321.68	-2.57	-57.38
COCCOCCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004996664	0	38	0.0	-62.40	329.35	-4.20	-66.60
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996665	0	36	0.0	-44.10	324.54	-1.63	-45.73
C#CCNCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996665	1	35	-1.0	-48.43	321.56	-3.00	-51.43
COCCOCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004996666	0	43	0.0	-41.47	358.08	-0.69	-42.16
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOCCOC)CCC1	REAL250004996667	0	41	0.0	-48.11	336.55	-1.25	-49.36
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996668	0	40	0.0	-40.81	335.67	-1.60	-42.41
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996669	0	43	0.0	-40.36	357.16	-0.84	-41.20
COCCOCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004996670	0	41	0.0	-38.69	345.66	-0.89	-39.58
COCCOCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004996671	0	41	0.0	-64.36	339.43	-1.50	-65.86
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004996672	0	39	0.0	-63.51	330.07	-2.80	-66.31
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004996672	1	38	-1.0	-50.99	326.90	-4.16	-55.15
COCCOCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004996673	0	41	0.0	-44.25	337.67	-2.42	-46.67
COCCOCCS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004996674	0	40	-1.0	-48.23	344.91	-2.33	-50.56
COCCOCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004996674	1	41	0.0	-45.32	346.37	-1.96	-47.28
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004996675	0	39	0.0	-63.80	330.07	-2.80	-66.60
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004996675	1	38	-1.0	-51.08	326.89	-4.16	-55.24
COCCOCCS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004996676	0	40	-1.0	-48.64	339.79	-2.52	-51.16
COCCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004996676	1	41	0.0	-46.13	342.83	-2.16	-48.29
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996677	0	40	0.0	-56.58	336.06	-1.74	-58.32
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996678	0	40	0.0	-42.18	332.80	-1.77	-43.95
COCCOCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004996679	0	38	0.0	-66.17	323.29	-3.09	-69.26
COCCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004996680	0	40	0.0	-62.62	330.60	-2.99	-65.61
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996681	0	43	0.0	-66.26	361.66	-0.83	-67.09
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004996682	0	35	-1.0	-42.65	316.40	-3.63	-46.28
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004996682	1	36	0.0	-40.64	321.09	-2.22	-42.86
COCCOCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004996683	0	41	0.0	-44.30	334.93	-1.45	-45.75
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004996684	0	37	-1.0	-49.57	327.11	-7.68	-57.25
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004996685	0	39	0.0	-40.11	326.18	-4.90	-45.01
COCCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004996686	0	41	0.0	-41.33	346.97	-4.35	-45.68
COCCOCCS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004996687	0	37	-1.0	-48.88	319.31	-2.90	-51.78
COCCOCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004996687	1	38	0.0	-45.40	325.63	-2.62	-48.02
COCCOCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004996688	0	40	0.0	-67.89	335.60	-2.99	-70.88
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996689	0	37	0.0	-42.52	314.00	-2.45	-44.97
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCOCCOC)CC1	REAL250004996690	0	38	0.0	-48.80	326.90	-1.96	-50.76
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996691	0	42	-1.0	-44.93	356.80	-2.26	-47.19
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996691	1	43	0.0	-45.33	357.93	-1.96	-47.29
COCCOCCS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004996692	0	40	-1.0	-49.19	340.91	-2.78	-51.97
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004996693	0	41	0.0	-67.34	339.66	-2.51	-69.85
COCCOCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004996694	0	36	0.0	-65.60	314.13	-2.36	-67.96
COCCOCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004996695	0	39	0.0	-64.79	329.32	-1.47	-66.26
C=CCC(N)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996696	0	37	-1.0	-44.65	327.08	-3.30	-47.95
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996696	1	38	0.0	-42.90	329.25	-2.99	-45.89
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004996697	0	37	-1.0	-50.91	319.10	-6.83	-57.74
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004996698	0	37	-1.0	-50.91	319.10	-6.83	-57.74
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004996699	0	41	0.0	-60.43	337.88	-1.53	-61.96
COCCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004996700	0	41	0.0	-41.46	339.82	-1.72	-43.18
COCCOCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004996701	0	41	0.0	-41.80	340.32	-1.74	-43.54
COCCOCCS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004996702	0	42	-1.0	-49.93	342.15	-2.70	-52.63
COCCOCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004996702	1	43	0.0	-47.84	344.61	-2.33	-50.17
COCCOCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004996703	0	41	0.0	-67.28	351.68	-4.11	-71.39
COCCOCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004996704	0	41	0.0	-66.52	347.35	-2.29	-68.81
COCCOCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004996705	0	41	0.0	-69.33	344.06	-2.38	-71.71
COCCOCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004996706	0	41	0.0	-53.70	339.25	-2.56	-56.26
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996707	0	43	0.0	-63.50	354.84	-1.96	-65.46
COCCOCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004996708	0	41	0.0	-63.74	345.32	-2.06	-65.80
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996709	0	40	0.0	-53.39	340.35	-1.57	-54.96
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004996710	0	40	-1.0	-50.82	342.33	-4.67	-55.49
COCCOCCS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004996711	0	38	-1.0	-47.25	327.45	-2.77	-50.02
COCCOCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004996711	1	39	0.0	-50.10	330.88	-2.51	-52.61
COCCOCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004996712	0	37	0.0	-66.36	324.89	-3.46	-69.82
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996713	0	41	0.0	-53.00	353.14	-1.01	-54.01
COCCOCCS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004996714	0	34	-1.0	-49.62	306.60	-3.31	-52.93
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004996715	0	41	0.0	-60.13	340.77	-2.57	-62.70
COCCOCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004996716	0	39	0.0	-68.10	335.54	-2.37	-70.47
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004996717	0	34	-1.0	-49.59	306.61	-3.31	-52.90
COCCOCCS(=O)(=O)[N-]C(=O)CCCON	REAL250004996718	0	37	-1.0	-49.34	328.15	-3.46	-52.80
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250004996719	0	37	-1.0	-44.25	326.77	-5.59	-49.84
COCCOCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004996720	0	43	0.0	-41.10	346.27	-2.06	-43.16
COCCOCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004996721	0	43	0.0	-42.61	349.17	-2.16	-44.77
COCCOCCS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004996722	0	37	-1.0	-51.49	322.07	-2.56	-54.05
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996723	0	40	0.0	-42.73	332.52	-2.67	-45.40
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996724	0	40	0.0	-42.49	332.52	-2.67	-45.16
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004996725	0	41	0.0	-51.72	340.18	-2.55	-54.27
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004996726	0	33	-1.0	-43.93	299.12	-4.51	-48.44
CCOCC(N)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996727	0	40	-1.0	-46.25	348.11	-4.55	-50.80
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996728	0	39	-1.0	-45.03	335.30	-3.04	-48.07
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCCOC	REAL250004996728	1	40	0.0	-45.40	336.43	-2.74	-48.14
COCCOCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004996729	0	41	0.0	-47.91	339.90	-2.04	-49.95
COCCOCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004996730	0	35	0.0	-63.33	307.27	-3.54	-66.87
COCCOCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004996731	0	41	0.0	-67.65	341.85	-2.58	-70.23
COCCOCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004996732	0	39	0.0	-75.57	334.29	-2.34	-77.91
COCCOCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004996733	0	39	0.0	-58.58	329.50	-1.66	-60.24
COCCOCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004996734	0	41	0.0	-57.48	340.48	-1.58	-59.06
CC(N)C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004996735	0	36	-1.0	-43.76	319.46	-0.86	-44.62
CC([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004996735	1	37	0.0	-45.49	322.38	-0.47	-45.96
NOCC(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004996736	0	34	-1.0	-48.66	311.99	-0.23	-48.89
C[NH2+]CC(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004996737	0	37	0.0	-42.74	323.39	0.81	-41.93
NC1(C(=O)[N-]S(=O)(=O)CCOCC2=CC=CC=C2)CC1	REAL250004996738	0	37	-1.0	-47.24	328.70	0.07	-47.17
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004996739	0	36	-1.0	-46.70	319.16	-0.80	-47.50
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004996739	1	37	0.0	-45.77	322.76	-0.54	-46.31
C[C@H](N)C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004996740	0	36	-1.0	-43.75	319.45	-0.86	-44.61
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004996740	1	37	0.0	-45.48	322.39	-0.47	-45.95
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCOCC1=CC=CC=C1	REAL250004996741	0	38	0.0	-62.24	333.56	0.24	-62.00
COCCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004996742	0	41	-1.0	-48.41	338.00	-1.24	-49.65
COCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004996742	1	42	0.0	-44.25	341.38	-0.91	-45.16
COCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004996743	0	41	-1.0	-48.42	338.00	-1.25	-49.67
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004996743	1	42	0.0	-45.77	340.14	-0.65	-46.42
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996744	0	42	0.0	-41.86	341.54	-0.57	-42.43
COCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004996745	0	40	0.0	-39.80	326.80	0.08	-39.72
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996746	0	42	0.0	-41.87	341.54	-0.57	-42.44
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004996747	0	43	0.0	-37.98	343.48	0.81	-37.17
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004996748	0	41	0.0	-72.28	337.86	-0.47	-72.75
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCCOC)CCCC1	REAL250004996749	0	43	0.0	-48.56	340.45	0.66	-47.90
COCCCCS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004996750	0	41	0.0	-48.52	331.64	0.32	-48.20
COCCCCS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004996751	0	36	-1.0	-52.44	318.99	-1.19	-53.63
COCCCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004996752	0	38	0.0	-49.01	317.11	-0.48	-49.49
COCCCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004996753	0	41	0.0	-47.26	332.11	0.12	-47.14
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996754	0	39	-1.0	-44.82	335.63	-1.14	-45.96
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996754	1	40	0.0	-45.56	336.76	-0.85	-46.41
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996755	0	45	0.0	-41.95	363.03	0.21	-41.74
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996756	0	45	0.0	-41.95	363.03	0.21	-41.74
COCCCCS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004996757	0	43	0.0	-59.55	349.86	0.82	-58.73
COCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004996758	0	40	0.0	-56.21	322.76	-0.40	-56.61
COCCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004996759	0	41	0.0	-72.89	331.74	0.67	-72.22
COCCCCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004996760	0	39	0.0	-67.68	319.61	-1.55	-69.23
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996761	0	45	0.0	-50.13	349.80	-0.79	-50.92
COCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004996762	0	43	0.0	-59.83	343.73	-0.04	-59.87
COCCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004996763	0	37	0.0	-48.40	314.06	-1.68	-50.08
COCCCCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004996764	0	39	0.0	-60.68	317.95	-1.67	-62.35
COCCCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004996765	0	38	0.0	-79.16	321.75	-1.12	-80.28
COCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004996766	0	40	0.0	-45.47	328.60	-0.69	-46.16
COCCCCS(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004996767	0	45	0.0	-42.65	343.46	0.25	-42.40
COCCCCS(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004996768	0	39	-1.0	-46.63	343.67	-1.20	-47.83
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004996768	1	40	0.0	-51.10	344.78	-0.89	-51.99
COCCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004996769	0	43	0.0	-67.55	342.43	-0.56	-68.11
CCC1(C(=O)[N-]S(=O)(=O)CCCCOC)CCC[NH2+]1	REAL250004996770	0	43	0.0	-46.15	341.12	1.13	-45.02
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCCCOC)C1	REAL250004996771	0	40	0.0	-59.62	331.81	0.03	-59.59
COCCCCS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004996772	0	37	0.0	-77.31	326.69	-1.78	-79.09
COCCCCS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004996772	1	36	-1.0	-53.54	323.23	-2.18	-55.72
COCCCCS(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004996773	0	36	-1.0	-48.26	313.86	-1.70	-49.96
COCCCCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004996774	0	40	0.0	-69.08	332.12	-2.23	-71.31
COCCCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004996775	0	40	0.0	-58.85	332.72	-0.97	-59.82
COCCCCS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004996776	0	41	0.0	-83.09	342.85	-0.40	-83.49
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996777	0	43	0.0	-56.40	346.74	0.50	-55.90
COCCCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004996778	0	40	0.0	-70.67	331.98	-0.97	-71.64
COCCCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004996779	0	40	0.0	-63.00	330.65	-0.16	-63.16
COCCCCS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004996780	0	41	0.0	-51.23	334.37	-2.96	-54.19
COCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004996781	0	42	-1.0	-46.60	355.90	-2.47	-49.07
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004996782	0	40	0.0	-39.80	322.61	-0.95	-40.75
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004996783	0	43	0.0	-67.79	346.13	-0.52	-68.31
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004996784	0	43	0.0	-46.18	335.26	-0.54	-46.72
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004996785	0	43	0.0	-57.16	339.61	-0.74	-57.90
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004996786	0	43	0.0	-68.84	346.99	-0.46	-69.30
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004996787	0	43	0.0	-63.20	346.51	0.55	-62.65
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004996788	0	37	0.0	-56.92	310.82	-1.58	-58.50
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004996789	0	41	0.0	-64.13	333.18	-1.55	-65.68
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004996790	0	38	0.0	-44.21	312.58	-0.35	-44.56
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004996791	0	38	0.0	-47.36	313.70	-1.82	-49.18
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996792	0	36	-1.0	-43.50	331.32	-1.42	-44.92
COCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004996793	0	43	0.0	-52.98	359.53	1.32	-51.66
COCCCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004996794	0	35	-1.0	-50.85	313.82	-5.73	-56.58
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004996794	1	36	0.0	-56.31	317.29	-5.33	-61.64
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004996795	0	38	0.0	-44.43	311.18	-0.44	-44.87
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004996796	0	43	0.0	-53.57	347.01	0.38	-53.19
COCCCCS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004996797	0	41	0.0	-35.70	322.62	1.06	-34.64
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004996798	0	41	0.0	-58.90	326.01	-0.11	-59.01
COCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004996799	0	41	0.0	-47.71	332.39	0.63	-47.08
COCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004996800	0	37	0.0	-41.54	307.30	-0.73	-42.27
COCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004996801	0	40	0.0	-65.52	325.53	-0.16	-65.68
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004996802	0	36	-1.0	-54.27	317.72	-0.03	-54.30
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004996803	0	36	-1.0	-54.87	317.60	-0.02	-54.89
COCCCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004996804	0	36	0.0	-65.83	305.94	-2.17	-68.00
COCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004996805	0	40	0.0	-60.91	325.39	-0.20	-61.11
COCCCCS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004996806	0	38	-1.0	-48.19	315.47	-1.56	-49.75
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004996806	1	39	0.0	-44.61	318.56	-1.23	-45.84
COCCCCS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004996807	0	41	-1.0	-48.41	338.00	-1.24	-49.65
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004996807	1	42	0.0	-45.79	340.14	-0.65	-46.44
COCCCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004996808	0	39	0.0	-71.17	327.44	-1.37	-72.54
COCCCCS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004996809	0	36	-1.0	-49.70	314.62	-6.35	-56.05
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996810	0	35	-1.0	-48.28	299.37	-2.50	-50.78
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996810	1	36	0.0	-44.42	302.45	-2.17	-46.59
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004996811	0	36	-1.0	-50.12	313.00	0.26	-49.86
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996812	0	45	0.0	-42.13	358.18	1.14	-40.99
COCCCCS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004996813	0	45	0.0	-75.57	370.43	0.19	-75.38
COCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004996814	0	41	-1.0	-45.14	331.95	-1.05	-46.19
COCCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004996815	0	39	-1.0	-50.69	322.33	-1.29	-51.98
COCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004996815	1	40	0.0	-51.91	326.34	-1.10	-53.01
COCCCCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004996816	0	42	0.0	-73.18	348.93	-0.59	-73.77
COCCCCS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004996817	0	33	-1.0	-48.40	289.94	-2.38	-50.78
COCCCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004996818	0	43	0.0	-63.32	343.18	0.53	-62.79
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996819	0	36	0.0	-55.27	306.18	-1.08	-56.35
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004996820	0	38	0.0	-42.44	316.67	-0.11	-42.55
COCCCCS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004996821	0	39	-1.0	-47.04	326.11	-0.90	-47.94
COCCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004996821	1	40	0.0	-48.48	328.43	-0.62	-49.10
COCCCCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004996822	0	36	0.0	-42.74	301.59	-2.14	-44.88
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996823	0	41	-1.0	-46.57	338.44	-1.05	-47.62
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996823	1	42	0.0	-48.13	339.13	-0.84	-48.97
COCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004996824	0	37	0.0	-54.60	306.68	-0.95	-55.55
COCCCCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004996825	0	37	0.0	-65.78	321.85	-5.10	-70.88
COCCCCS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004996825	1	36	-1.0	-45.81	318.55	-5.50	-51.31
COCCCCS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004996826	0	42	0.0	-62.93	338.93	-2.31	-65.24
COCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004996827	0	40	0.0	-41.42	337.98	0.77	-40.65
COCCCCS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004996828	0	43	0.0	-59.63	339.62	-0.71	-60.34
COCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004996829	0	40	0.0	-51.90	337.85	0.48	-51.42
COCCCCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004996830	0	39	0.0	-39.56	323.47	-0.27	-39.83
COCCCCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004996831	0	42	0.0	-52.00	345.03	0.30	-51.70
COCCCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004996832	0	37	0.0	-39.53	316.29	-0.08	-39.61
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004996833	0	40	0.0	-40.14	325.50	0.10	-40.04
COCCCCS(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004996834	0	39	-1.0	-49.10	344.10	-1.28	-50.38
COCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004996834	1	40	0.0	-47.82	347.18	-0.94	-48.76
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996835	0	36	0.0	-41.96	301.51	-1.11	-43.07
COCCCCS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004996836	0	38	-1.0	-48.20	315.47	-1.56	-49.76
COCCCCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004996836	1	39	0.0	-45.02	317.66	-1.56	-46.58
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004996837	0	37	0.0	-41.71	306.61	-0.74	-42.45
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004996838	0	40	0.0	-40.18	325.49	0.10	-40.08
COCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004996839	0	39	-1.0	-45.61	346.05	-1.25	-46.86
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004996839	1	40	0.0	-47.82	347.18	-0.94	-48.76
COCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004996840	0	38	-1.0	-48.21	315.50	-1.57	-49.78
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004996840	1	39	0.0	-45.08	317.26	-1.57	-46.65
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996841	0	41	-1.0	-44.88	335.50	-0.88	-45.76
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996841	1	42	0.0	-44.68	336.57	-0.59	-45.27
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004996842	0	38	0.0	-70.32	319.43	-0.13	-70.45
COCCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004996843	0	40	0.0	-39.32	327.05	0.14	-39.18
COCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004996844	0	38	0.0	-64.07	317.59	-1.47	-65.54
COCCCCS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004996844	1	37	-1.0	-51.24	314.41	-2.83	-54.07
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996845	0	36	0.0	-41.51	306.31	-0.79	-42.30
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004996846	0	37	0.0	-65.78	310.79	-1.75	-67.53
CCCC(N)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996847	0	38	-1.0	-44.90	322.82	-1.71	-46.61
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996847	1	39	0.0	-44.77	323.95	-1.41	-46.18
COCCCCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004996848	0	34	-1.0	-43.32	305.10	-2.33	-45.65
COCCCCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004996848	1	35	0.0	-40.99	308.39	-0.92	-41.91
COCCCCS(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250004996849	0	39	-1.0	-45.82	334.99	-3.42	-49.24
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250004996849	1	40	0.0	-46.93	336.12	-3.11	-50.04
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996850	0	36	0.0	-41.96	301.51	-1.11	-43.07
CCCCC(N)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996851	0	41	-1.0	-44.91	344.31	-0.92	-45.83
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996851	1	42	0.0	-44.66	345.45	-0.63	-45.29
COCCCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004996852	0	43	0.0	-50.26	343.12	0.51	-49.75
COCCCCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004996853	0	36	0.0	-61.07	301.84	-2.27	-63.34
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004996854	0	43	0.0	-53.95	339.24	0.19	-53.76
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004996855	0	43	0.0	-43.93	339.22	0.44	-43.49
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004996856	0	40	0.0	-55.61	326.06	-0.45	-56.06
CCC1(C(=O)[N-]S(=O)(=O)CCCCOC)CC[NH2+]C1	REAL250004996857	0	43	0.0	-50.22	340.65	0.83	-49.39
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004996858	0	36	0.0	-42.74	301.59	-2.14	-44.88
COCCCCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004996859	0	36	0.0	-42.79	301.59	-2.14	-44.93
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004996860	0	43	0.0	-76.86	346.13	-0.50	-77.36
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004996861	0	43	0.0	-59.58	339.61	-0.71	-60.29
COCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004996862	0	42	0.0	-40.30	333.78	-0.72	-41.02
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004996863	0	35	-1.0	-51.65	312.58	-0.94	-52.59
COCCCCS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004996864	0	36	-1.0	-47.02	306.22	-1.91	-48.93
COCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004996864	1	37	0.0	-51.06	308.17	-1.63	-52.69
COCCCCS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004996865	0	37	-1.0	-47.13	314.39	-3.63	-50.76
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004996866	0	40	0.0	-47.02	325.53	0.01	-47.01
COCCCCS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004996867	0	41	0.0	-40.17	334.56	-1.59	-41.76
COCCCCS(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004996867	1	40	-1.0	-50.08	333.99	-2.69	-52.77
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004996868	0	37	-1.0	-46.61	313.68	-3.68	-50.29
COCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004996869	0	32	-1.0	-51.85	304.02	-1.88	-53.73
COCCCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004996870	0	37	0.0	-62.13	318.24	-2.61	-64.74
COCCCCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004996871	0	42	0.0	-62.76	340.39	-0.96	-63.72
COCCCCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004996872	0	39	0.0	-64.53	323.90	-1.43	-65.96
COCCCCS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004996873	0	43	0.0	-39.07	337.22	0.59	-38.48
COCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004996874	0	39	0.0	-40.15	316.88	-1.56	-41.71
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004996875	0	37	0.0	-79.82	326.38	-1.77	-81.59
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004996875	1	36	-1.0	-51.72	322.92	-2.17	-53.89
COCCCCS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004996876	0	41	0.0	-44.92	330.57	0.13	-44.79
COCCCCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004996877	0	37	0.0	-56.71	313.45	-0.91	-57.62
COCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004996878	0	42	0.0	-60.95	338.49	-2.62	-63.57
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996879	0	35	-1.0	-44.91	301.32	-2.48	-47.39
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996879	1	36	0.0	-44.44	302.45	-2.17	-46.61
COCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004996880	0	40	0.0	-40.68	327.34	-0.39	-41.07
COCCCCS(=O)(=O)[N-]C(=O)C(N)COC	REAL250004996881	0	36	-1.0	-46.25	313.77	-4.18	-50.43
COCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004996882	0	41	0.0	-59.28	337.47	0.20	-59.08
COCCCCS(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004996883	0	35	-1.0	-46.93	310.12	-2.12	-49.05
COCCCCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004996884	0	42	0.0	-68.33	330.88	-1.03	-69.36
COCCCCS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004996885	0	41	0.0	-59.02	339.49	0.40	-58.62
COCCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004996886	0	37	0.0	-54.52	309.19	-1.24	-55.76
COCCCCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004996887	0	37	0.0	-62.87	316.87	-2.86	-65.73
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996888	0	35	0.0	-43.55	312.06	-0.29	-43.84
C#CCNCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996888	1	34	-1.0	-48.44	309.07	-1.66	-50.10
COCCCCS(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004996889	0	36	-1.0	-48.19	317.90	-1.07	-49.26
COCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004996890	0	36	-1.0	-58.10	321.09	-1.59	-59.69
COCCCCS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004996891	0	44	0.0	-54.83	359.27	-1.18	-56.01
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996892	0	44	-1.0	-48.36	356.23	-0.57	-48.93
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996892	1	45	0.0	-43.97	359.33	-0.25	-44.22
COCCCCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004996893	0	42	0.0	-40.79	345.59	0.65	-40.14
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCCOC)CCC1	REAL250004996894	0	40	0.0	-48.48	324.06	0.09	-48.39
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996895	0	39	0.0	-40.21	323.19	-0.28	-40.49
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996896	0	42	0.0	-39.77	344.69	0.48	-39.29
COCCCCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004996897	0	40	0.0	-38.14	333.17	0.44	-37.70
COCCCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004996898	0	41	0.0	-69.06	337.47	-0.90	-69.96
COCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004996899	0	43	0.0	-56.93	341.88	0.40	-56.53
COCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004996900	0	40	0.0	-64.11	326.95	-0.16	-64.27
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004996901	0	38	0.0	-64.09	317.58	-1.47	-65.56
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004996901	1	37	-1.0	-51.37	314.40	-2.83	-54.20
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004996902	0	35	-1.0	-55.83	313.63	-1.05	-56.88
COCCCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004996903	0	40	0.0	-43.54	325.18	-1.09	-44.63
COCCCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004996904	0	41	0.0	-45.33	331.59	-1.71	-47.04
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004996904	1	40	-1.0	-45.90	328.52	-3.07	-48.97
COCCCCS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004996905	0	39	-1.0	-44.92	333.44	-0.98	-45.90
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004996905	1	40	0.0	-44.52	333.89	-0.62	-45.14
COCCCCS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004996906	0	43	0.0	-65.47	349.38	0.61	-64.86
COCCCCS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004996907	0	34	-1.0	-54.27	308.34	-2.92	-57.19
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996908	0	42	-1.0	-44.66	357.13	-0.36	-45.02
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996908	1	43	0.0	-45.25	358.26	-0.06	-45.31
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004996909	0	38	0.0	-64.09	317.59	-1.47	-65.56
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004996909	1	37	-1.0	-51.40	314.40	-2.83	-54.23
COCCCCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004996910	0	45	0.0	-40.30	350.10	-0.34	-40.64
COCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004996911	0	43	0.0	-54.77	339.16	0.29	-54.48
COCCCCS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004996912	0	39	-1.0	-48.68	327.30	-1.18	-49.86
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004996912	1	40	0.0	-45.43	330.35	-0.83	-46.26
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996913	0	39	0.0	-56.04	323.57	-0.40	-56.44
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996914	0	39	0.0	-41.51	320.36	-0.42	-41.93
COCCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004996915	0	37	0.0	-65.71	310.81	-1.75	-67.46
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004996916	0	43	0.0	-48.44	338.28	0.60	-47.84
COCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004996917	0	39	0.0	-62.10	318.12	-1.65	-63.75
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004996918	0	35	-1.0	-57.39	313.49	-1.91	-59.30
COCCCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004996919	0	43	0.0	-69.55	336.83	0.29	-69.26
COCCCCS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004996920	0	43	0.0	-40.86	346.82	0.63	-40.23
COCCCCS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004996921	0	43	0.0	-54.78	336.53	0.37	-54.41
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996922	0	42	0.0	-66.07	349.18	0.50	-65.57
COCCCCS(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004996923	0	44	-1.0	-45.00	361.88	-0.42	-45.42
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004996923	1	45	0.0	-44.89	363.02	-0.11	-45.00
COCCCCS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004996924	0	43	0.0	-55.95	342.22	-0.67	-56.62
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004996925	0	45	0.0	-40.28	350.10	-0.34	-40.62
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004996926	0	34	-1.0	-42.60	303.91	-2.29	-44.89
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004996926	1	35	0.0	-39.91	308.60	-0.89	-40.80
COCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004996927	0	40	0.0	-43.61	322.44	-0.11	-43.72
COCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004996928	0	36	-1.0	-48.00	317.10	-6.37	-54.37
COCCCCS(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004996929	0	42	-1.0	-47.96	343.05	-0.67	-48.63
COCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004996929	1	43	0.0	-51.93	346.21	-0.43	-52.36
COCCCCS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004996930	0	40	-1.0	-47.07	334.46	-3.08	-50.15
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004996930	1	41	0.0	-45.41	337.17	-2.77	-48.18
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996931	0	45	0.0	-41.53	354.71	-0.19	-41.72
COCCCCS(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004996932	0	38	-1.0	-45.14	334.88	-2.43	-47.57
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004996933	0	38	0.0	-40.03	313.70	-3.57	-43.60
COCCCCS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004996934	0	38	-1.0	-48.45	322.02	-3.14	-51.59
COCCCCS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004996934	1	39	0.0	-43.51	313.65	-1.55	-45.06
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004996935	0	40	0.0	-40.60	334.49	-3.01	-43.61
COCCCCS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004996936	0	41	0.0	-58.87	334.28	0.58	-58.29
COCCCCS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004996937	0	36	-1.0	-48.86	306.82	-1.56	-50.42
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004996937	1	37	0.0	-44.71	313.15	-1.28	-45.99
COCCCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004996938	0	42	-1.0	-50.03	338.41	-0.81	-50.84
COCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004996938	1	43	0.0	-52.69	340.52	-0.50	-53.19
COCCCCS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004996939	0	43	0.0	-59.23	341.89	0.01	-59.22
COCCCCS(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004996940	0	40	-1.0	-44.94	338.19	-2.95	-47.89
COCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004996940	1	41	0.0	-55.43	341.58	-2.67	-58.10
COCCCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004996941	0	41	0.0	-75.12	338.22	-1.80	-76.92
COCCCCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004996942	0	39	0.0	-67.39	323.10	-1.65	-69.04
COCCCCS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004996943	0	43	0.0	-59.15	349.97	0.75	-58.40
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996944	0	36	0.0	-41.93	301.51	-1.12	-43.05
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCCOC)CC1	REAL250004996945	0	37	0.0	-49.25	314.42	-0.62	-49.87
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996946	0	41	-1.0	-44.93	344.31	-0.92	-45.85
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996946	1	42	0.0	-44.70	345.45	-0.63	-45.33
COCCCCS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004996947	0	35	-1.0	-50.28	312.96	-0.93	-51.21
COCCCCS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004996948	0	40	-1.0	-49.61	332.24	-4.74	-54.35
COCCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004996948	1	41	0.0	-50.60	335.47	-4.47	-55.07
COCCCCS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004996949	0	39	-1.0	-45.79	329.72	-1.45	-47.24
COCCCCS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004996950	0	39	0.0	-46.41	323.94	-2.33	-48.74
COCCCCS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004996950	1	38	-1.0	-48.23	320.40	-3.52	-51.75
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004996951	0	40	0.0	-66.79	327.18	-1.17	-67.96
COCCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004996952	0	35	0.0	-65.94	301.64	-1.02	-66.96
COCCCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004996953	0	38	0.0	-65.38	316.84	-0.13	-65.51
C=CCC(N)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996954	0	36	-1.0	-44.70	314.63	-1.96	-46.66
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996954	1	37	0.0	-42.19	316.76	-1.65	-43.84
COCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004996955	0	36	-1.0	-50.82	306.61	-5.49	-56.31
COCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004996956	0	36	-1.0	-50.82	306.61	-5.49	-56.31
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004996957	0	40	0.0	-57.48	325.54	-0.20	-57.68
COCCCCS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004996958	0	41	0.0	-69.07	342.99	-0.54	-69.61
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004996959	0	37	0.0	-52.27	322.78	-1.88	-54.15
COCCCCS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004996959	1	36	-1.0	-53.33	319.33	-2.28	-55.61
COCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004996960	0	43	0.0	-61.17	346.24	0.42	-60.75
COCCCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004996961	0	40	-1.0	-48.46	335.89	-2.56	-51.02
COCCCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004996961	1	41	0.0	-48.87	341.24	-2.72	-51.59
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004996962	0	43	0.0	-42.72	335.67	0.55	-42.17
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004996963	0	43	0.0	-61.17	346.24	0.42	-60.75
COCCCCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004996964	0	37	0.0	-74.28	328.97	-1.59	-75.87
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004996965	0	40	0.0	-40.70	327.34	-0.39	-41.09
COCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004996966	0	40	0.0	-40.75	327.84	-0.40	-41.15
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004996967	0	40	0.0	-40.36	332.99	0.14	-40.22
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004996968	0	43	0.0	-42.44	340.34	0.63	-41.81
COCCCCS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004996969	0	37	0.0	-49.65	321.16	-1.94	-51.59
COCCCCS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004996970	0	43	0.0	-39.73	346.82	0.60	-39.13
COCCCCS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004996971	0	41	-1.0	-46.77	331.14	-1.25	-48.02
COCCCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004996971	1	42	0.0	-48.26	331.84	-1.03	-49.29
COCCCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004996972	0	40	0.0	-52.94	331.30	-0.10	-53.04
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004996973	0	43	0.0	-44.92	339.29	0.38	-44.54
COCCCCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004996974	0	40	0.0	-67.11	339.19	-2.77	-69.88
COCCCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004996975	0	41	0.0	-43.21	335.41	0.67	-42.54
COCCCCS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004996976	0	36	-1.0	-53.88	320.85	-2.02	-55.90
COCCCCS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004996977	0	41	0.0	-68.50	342.92	-0.50	-69.00
COCCCCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004996978	0	40	0.0	-66.82	334.87	-0.95	-67.77
COCCCCS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004996979	0	43	0.0	-72.31	353.71	-0.19	-72.50
COCCCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004996980	0	40	0.0	-69.35	331.58	-1.04	-70.39
COCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004996981	0	40	0.0	-53.29	326.76	-1.22	-54.51
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004996982	0	38	-1.0	-43.54	332.40	-2.36	-45.90
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250004996982	1	39	0.0	-38.85	335.60	-2.03	-40.88
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004996983	0	43	0.0	-37.75	346.51	0.80	-36.95
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996984	0	42	0.0	-63.42	342.36	-0.62	-64.04
COCCCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004996985	0	40	0.0	-63.68	332.84	-0.72	-64.40
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996986	0	39	0.0	-52.99	327.86	-0.23	-53.22
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004996987	0	43	0.0	-67.79	346.13	-0.52	-68.31
COCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004996988	0	39	-1.0	-50.89	329.84	-3.33	-54.22
COCCCCS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004996989	0	43	0.0	-65.17	345.97	0.29	-64.88
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004996990	0	43	0.0	-40.93	347.92	0.33	-40.60
COCCCCS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004996991	0	43	0.0	-40.86	347.92	0.35	-40.51
COCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004996992	0	41	0.0	-49.53	335.67	-2.39	-51.92
COCCCCS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250004996993	0	37	-1.0	-47.33	314.97	-1.43	-48.76
COCCCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004996993	1	38	0.0	-50.35	318.40	-1.17	-51.52
COCCCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004996994	0	36	0.0	-66.39	312.41	-2.12	-68.51
COCCCCS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004996995	0	45	0.0	-55.84	355.63	0.18	-55.66
COCCCCS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004996996	0	42	-1.0	-45.94	340.92	-0.49	-46.43
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004996996	1	43	0.0	-45.89	345.42	-0.10	-45.99
COCCCCS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004996997	0	36	-1.0	-57.06	318.89	-2.20	-59.26
COCCCCS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004996998	0	43	0.0	-66.19	346.44	-0.66	-66.85
CCOCCC(N)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996999	0	42	-1.0	-49.23	354.89	-2.48	-51.71
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004996999	1	43	0.0	-46.91	357.98	-2.15	-49.06
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004997000	0	43	0.0	-41.71	347.80	0.29	-41.42
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004997001	0	41	0.0	-68.50	339.80	-2.76	-71.26
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004997002	0	40	0.0	-52.45	340.66	0.32	-52.13
COCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004997003	0	43	0.0	-65.75	343.18	0.51	-65.24
COCCCCS(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004997004	0	44	-1.0	-44.96	354.23	-0.23	-45.19
COCCCCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004997004	1	45	0.0	-42.48	351.81	-0.15	-42.63
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004997005	0	43	0.0	-67.79	346.13	-0.52	-68.31
COCCCCS(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004997006	0	42	-1.0	-47.23	353.51	0.08	-47.15
COCCCCS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004997007	0	33	-1.0	-49.78	294.12	-1.98	-51.76
COCCCCS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004997008	0	35	-1.0	-52.39	317.41	-2.94	-55.33
COCCCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004997008	1	36	0.0	-82.58	320.87	-2.54	-85.12
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004997009	0	40	0.0	-60.39	328.29	-1.24	-61.63
COCCCCS(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004997010	0	39	-1.0	-46.60	336.36	-1.49	-48.09
COCCCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004997011	0	38	0.0	-67.61	323.05	-1.03	-68.64
COCCCCS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004997012	0	33	-1.0	-51.26	293.43	-1.96	-53.22
COCCCCS(=O)(=O)[N-]C(=O)CCCON	REAL250004997013	0	36	-1.0	-49.43	315.67	-2.13	-51.56
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004997014	0	45	0.0	-41.83	358.69	-0.06	-41.89
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004997015	0	41	0.0	-48.12	331.84	-0.97	-49.09
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004997015	1	40	-1.0	-46.34	328.80	-2.29	-48.63
COCCCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004997016	0	37	0.0	-68.87	325.12	-3.64	-72.51
COCCCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004997016	1	37	0.0	-84.98	325.03	-3.64	-88.62
COCCCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004997016	1	36	-1.0	-46.94	321.66	-4.05	-50.99
COCCCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004997017	0	43	0.0	-37.96	343.48	0.81	-37.15
COCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250004997018	0	36	-1.0	-44.20	314.29	-4.25	-48.45
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004997019	0	42	0.0	-40.32	333.78	-0.72	-41.04
COCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004997020	0	42	0.0	-41.67	336.69	-0.82	-42.49
COCCCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004997021	0	43	0.0	-37.93	343.47	0.81	-37.12
COCCCCS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004997022	0	41	0.0	-47.69	339.06	0.04	-47.65
COCCCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004997023	0	45	0.0	-43.25	358.56	-0.22	-43.47
COCCCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004997024	0	43	0.0	-65.76	343.18	0.52	-65.24
COCCCCS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004997025	0	36	-1.0	-51.75	309.59	-1.23	-52.98
COCCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004997026	0	41	0.0	-66.36	336.34	0.34	-66.02
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004997027	0	41	0.0	-44.30	326.47	-2.84	-47.14
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004997028	0	39	0.0	-41.79	320.04	-1.33	-43.12
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCOC	REAL250004997029	0	39	0.0	-41.77	320.04	-1.33	-43.10
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004997030	0	40	0.0	-50.83	327.69	-1.21	-52.04
COCCCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004997031	0	39	0.0	-73.92	329.01	-3.35	-77.27
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004997032	0	39	-1.0	-46.33	344.73	-1.17	-47.50
COCCCCS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004997033	0	32	-1.0	-43.97	286.64	-3.17	-47.14
CCOCC(N)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004997034	0	39	-1.0	-44.41	336.14	-3.28	-47.69
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004997035	0	38	-1.0	-48.30	320.86	-1.74	-50.04
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCOC	REAL250004997035	1	39	0.0	-44.78	323.95	-1.41	-46.19
COCCCCS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004997036	0	43	0.0	-54.33	341.56	0.14	-54.19
COCCCCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004997037	0	39	0.0	-67.63	324.04	-1.55	-69.18
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004997038	0	40	0.0	-48.40	327.76	-0.72	-49.12
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004997039	0	34	0.0	-62.89	294.79	-2.20	-65.09
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004997040	0	41	0.0	-57.47	333.52	-0.87	-58.34
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004997041	0	41	0.0	-70.90	332.72	0.21	-70.69
COCCCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004997042	0	41	0.0	-68.68	338.87	-2.77	-71.45
COCCCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004997043	0	41	0.0	-68.90	331.66	0.53	-68.37
COCCCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004997044	0	40	0.0	-67.10	329.37	-1.25	-68.35
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004997045	0	41	0.0	-68.67	339.78	-0.34	-69.01
COCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004997046	0	43	0.0	-54.06	342.75	0.16	-53.90
COCCCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004997047	0	43	0.0	-65.77	347.56	-0.61	-66.38
COCCCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004997048	0	41	0.0	-54.54	332.78	0.16	-54.38
COCCCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004997049	0	41	0.0	-55.46	337.38	0.23	-55.23
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004997050	0	40	0.0	-77.55	336.30	-1.01	-78.56
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004997051	0	40	0.0	-69.11	337.30	-0.95	-70.06
COCCCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004997052	0	38	0.0	-75.84	321.81	-1.00	-76.84
COCCCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004997053	0	38	0.0	-58.06	317.01	-0.32	-58.38
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004997054	0	40	-1.0	-47.08	331.46	-2.60	-49.68
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250004997054	1	41	0.0	-39.69	333.95	-1.33	-41.02
COCCCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004997055	0	41	0.0	-41.19	329.36	0.32	-40.87
COCCCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004997056	0	40	0.0	-57.73	327.99	-0.24	-57.97
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004997057	0	36	0.0	-61.33	322.53	-3.98	-65.31
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004997058	0	36	0.0	-69.38	319.29	-3.88	-73.26
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004997059	0	36	0.0	-54.93	315.77	-3.03	-57.96
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004997060	0	35	0.0	-79.41	314.40	-4.46	-83.87
CC(N)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997061	0	31	-1.0	-61.46	288.86	-5.54	-67.00
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997062	0	34	-1.0	-62.04	307.83	-4.80	-66.84
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997062	1	35	0.0	-57.65	310.91	-4.47	-62.12
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)CON	REAL250004997063	0	29	-1.0	-63.68	281.69	-4.97	-68.65
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997064	0	32	0.0	-56.36	293.09	-3.92	-60.28
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004997065	0	32	-1.0	-62.34	298.40	-4.69	-67.03
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997066	0	35	0.0	-69.08	314.65	-3.38	-72.46
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997067	0	35	0.0	-55.53	310.05	-4.43	-59.96
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004997068	0	36	0.0	-67.99	315.15	-3.24	-71.23
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004997069	0	36	0.0	-53.08	324.76	-2.37	-55.45
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997070	0	31	-1.0	-58.31	289.15	-5.60	-63.91
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997071	0	35	0.0	-55.25	309.97	-3.40	-58.65
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004997072	0	36	0.0	-55.05	315.08	-3.04	-58.09
C[C@H](N)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997073	0	31	-1.0	-61.71	289.16	-5.60	-67.31
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997074	0	35	0.0	-55.13	314.77	-3.08	-58.21
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004997075	0	36	0.0	-79.38	319.27	-4.05	-83.43
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997076	0	35	0.0	-55.25	309.98	-3.40	-58.65
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997077	0	35	0.0	-74.61	310.30	-4.57	-79.18
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997078	0	35	0.0	-55.48	310.06	-4.43	-59.91
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997079	0	35	0.0	-55.45	310.06	-4.43	-59.88
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004997080	0	35	-1.0	-60.88	314.69	-4.21	-65.09
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004997080	1	36	0.0	-66.31	316.64	-3.92	-70.23
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997081	0	34	-1.0	-62.03	307.83	-4.79	-66.82
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997081	1	35	0.0	-57.65	310.91	-4.47	-62.12
CC1(C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O)C[NH2+]C1	REAL250004997082	0	36	0.0	-68.35	317.66	-3.53	-71.88
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997083	0	34	0.0	-57.21	320.52	-2.59	-59.80
C#CCNCC(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997083	1	33	-1.0	-62.35	317.54	-3.96	-66.31
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004997084	0	36	0.0	-79.32	319.28	-4.05	-83.37
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004997085	0	35	-1.0	-62.57	315.29	-3.85	-66.42
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004997085	1	36	0.0	-57.97	321.61	-3.58	-61.55
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997086	0	35	0.0	-55.23	309.98	-3.41	-58.64
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O)CC1	REAL250004997087	0	36	0.0	-64.23	322.88	-2.92	-67.15
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004997088	0	34	0.0	-80.82	310.11	-3.32	-84.14
C=CCC(N)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997089	0	35	-1.0	-58.45	323.10	-4.25	-62.70
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997090	0	32	-1.0	-63.64	302.59	-4.27	-67.91
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCCS(C)(=O)=O	REAL250004997091	0	32	-1.0	-63.63	302.59	-4.27	-67.90
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004997092	0	31	-1.0	-55.42	295.64	-5.45	-60.87
CS(=O)(=O)CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004997093	0	33	0.0	-76.57	303.25	-4.51	-81.08
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1Cl	REAL250004997094	0	33	0.0	-68.43	297.70	0.15	-68.28
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)N)=C1Cl	REAL250004997095	0	29	-1.0	-48.42	272.45	-0.99	-49.41
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1Cl	REAL250004997095	1	30	0.0	-47.65	275.38	-0.59	-48.24
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997096	0	32	-1.0	-48.72	293.10	-0.17	-48.89
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997096	1	33	0.0	-46.12	294.22	0.13	-45.99
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CON)=C1Cl	REAL250004997097	0	27	-1.0	-53.29	264.98	-0.23	-53.52
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997098	0	30	0.0	-44.78	276.39	0.69	-44.09
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1Cl	REAL250004997099	0	30	-1.0	-50.03	282.09	-0.08	-50.11
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997100	0	33	0.0	-57.55	297.95	1.24	-56.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1Cl	REAL250004997101	0	33	0.0	-44.91	293.35	0.22	-44.69
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1Cl	REAL250004997102	0	29	-1.0	-51.69	272.46	-1.00	-52.69
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1Cl	REAL250004997102	1	30	0.0	-47.62	275.39	-0.61	-48.23
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997103	0	33	0.0	-43.66	293.29	1.18	-42.48
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1Cl	REAL250004997104	0	29	-1.0	-48.41	272.47	-1.00	-49.41
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1Cl	REAL250004997104	1	30	0.0	-47.73	275.77	-0.68	-48.41
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997105	0	33	0.0	-43.31	298.07	1.54	-41.77
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997106	0	33	0.0	-43.69	293.27	1.21	-42.48
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1Cl	REAL250004997107	0	33	0.0	-63.36	293.59	0.05	-63.31
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1Cl	REAL250004997108	0	33	0.0	-44.91	293.35	0.22	-44.69
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1Cl	REAL250004997109	0	33	0.0	-45.34	293.35	0.22	-45.12
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997110	0	32	-1.0	-48.73	293.08	-0.17	-48.90
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997110	1	33	0.0	-46.43	294.23	0.13	-46.30
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC(C)=C1Cl	REAL250004997111	0	33	0.0	-43.79	293.28	1.19	-42.60
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1Cl	REAL250004997112	0	30	-1.0	-52.96	285.91	0.47	-52.49
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1Cl	REAL250004997113	0	30	-1.0	-54.36	285.20	0.47	-53.89
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1Cl	REAL250004997114	0	29	-1.0	-47.55	278.40	-0.86	-48.41
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1Cl	REAL250004997115	0	31	0.0	-64.98	286.55	0.11	-64.87
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004997116	0	35	0.0	-67.82	314.88	-0.81	-68.63
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250004997117	0	31	-1.0	-49.53	289.34	-1.89	-51.42
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004997117	1	32	0.0	-48.11	292.94	-1.63	-49.74
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997118	0	34	-1.0	-46.77	310.26	-1.13	-47.90
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997118	1	35	0.0	-46.55	311.39	-0.82	-47.37
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)CON	REAL250004997119	0	29	-1.0	-51.10	282.16	-1.19	-52.29
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997120	0	32	0.0	-45.21	293.56	-0.27	-45.48
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004997121	0	32	-1.0	-48.33	299.28	-1.03	-49.36
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997122	0	35	0.0	-57.32	315.12	0.28	-57.04
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004997123	0	35	0.0	-45.26	310.53	-0.74	-46.00
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004997124	0	31	-1.0	-46.52	289.63	-1.95	-48.47
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004997124	1	32	0.0	-47.84	292.55	-1.56	-49.40
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997125	0	35	0.0	-43.97	310.47	0.23	-43.74
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004997126	0	31	-1.0	-49.73	289.66	-1.95	-51.68
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004997126	1	32	0.0	-48.07	292.94	-1.63	-49.70
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997127	0	35	0.0	-43.57	315.25	0.58	-42.99
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997128	0	35	0.0	-43.97	310.45	0.23	-43.74
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004997129	0	35	0.0	-63.06	310.78	-0.92	-63.98
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004997130	0	35	0.0	-45.23	310.54	-0.74	-45.97
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004997131	0	35	0.0	-45.26	310.54	-0.74	-46.00
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997132	0	34	-1.0	-50.03	308.31	-1.15	-51.18
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997132	1	35	0.0	-46.45	311.41	-0.82	-47.27
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1OC	REAL250004997133	0	35	0.0	-43.97	310.45	0.23	-43.74
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004997134	0	32	-1.0	-51.20	303.09	-0.50	-51.70
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004997135	0	32	-1.0	-52.58	302.37	-0.49	-53.07
COC1=CC(C#N)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004997136	0	33	0.0	-64.84	303.74	-0.85	-65.69
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997137	0	36	0.0	-64.99	317.09	1.08	-63.91
CC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997138	0	32	-1.0	-46.83	291.55	0.01	-46.82
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997138	1	33	0.0	-45.33	295.15	0.26	-45.07
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997139	0	35	-1.0	-43.87	312.47	0.76	-43.11
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997139	1	36	0.0	-43.82	313.60	1.07	-42.75
NOCC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997140	0	30	-1.0	-48.84	284.37	0.57	-48.27
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997141	0	33	0.0	-42.44	295.78	1.60	-40.84
NC1(C(=O)[N-]S(=O)(=O)CCC2=CC=C(F)C=C2)CC1	REAL250004997142	0	33	-1.0	-47.40	301.09	0.86	-46.54
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997143	0	36	0.0	-54.50	317.33	2.16	-52.34
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997144	0	36	0.0	-42.17	312.74	1.11	-41.06
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997145	0	32	-1.0	-46.74	291.54	-0.00	-46.74
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997145	1	33	0.0	-45.34	295.15	0.26	-45.08
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997146	0	36	0.0	-41.26	312.66	2.14	-39.12
C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997147	0	32	-1.0	-46.80	291.55	0.01	-46.79
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997147	1	33	0.0	-45.03	294.76	0.33	-44.70
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997148	0	36	0.0	-40.86	317.46	2.46	-38.40
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997149	0	36	0.0	-41.29	312.66	2.14	-39.15
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997150	0	36	0.0	-60.22	312.99	0.97	-59.25
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997151	0	36	0.0	-42.14	312.74	1.11	-41.03
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997152	0	36	0.0	-42.14	312.73	1.11	-41.03
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997153	0	35	-1.0	-47.20	310.51	0.74	-46.46
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997153	1	36	0.0	-43.83	313.60	1.07	-42.76
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997154	0	35	0.0	-42.90	323.21	2.95	-39.95
C#CCNCC(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997154	1	34	-1.0	-47.42	320.23	1.58	-45.84
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997155	0	36	0.0	-41.27	312.66	2.14	-39.13
O=C([N-]S(=O)(=O)CCC1=CC=C(F)C=C1)C1=CC[NH2+]C1	REAL250004997156	0	35	0.0	-64.98	312.79	2.22	-62.76
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997157	0	33	-1.0	-50.14	304.58	1.28	-48.86
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997158	0	33	-1.0	-50.13	304.58	1.28	-48.85
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997159	0	32	-1.0	-40.97	298.32	0.08	-40.89
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=C(F)C=C1	REAL250004997160	0	34	0.0	-62.03	305.94	1.04	-60.99
CC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=C(Cl)C=C1	REAL250004997161	0	32	-1.0	-46.46	301.88	0.46	-46.00
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(Cl)C=C1	REAL250004997161	1	33	0.0	-44.86	305.47	0.71	-44.15
NOCC(=O)[N-]S(=O)(=O)CCC1=CC=C(Cl)C=C1	REAL250004997162	0	30	-1.0	-48.44	294.69	1.02	-47.42
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C(Cl)C=C1	REAL250004997163	0	33	0.0	-41.90	306.10	2.06	-39.84
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=C(Cl)C=C1	REAL250004997164	0	32	-1.0	-46.28	301.86	0.45	-45.83
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(Cl)C=C1	REAL250004997164	1	33	0.0	-44.90	305.47	0.71	-44.19
C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=C(Cl)C=C1	REAL250004997165	0	32	-1.0	-46.59	302.16	0.39	-46.20
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C(Cl)C=C1	REAL250004997165	1	33	0.0	-44.54	305.08	0.78	-43.76
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004997166	0	35	-1.0	-46.60	297.19	-2.78	-49.38
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004997166	1	36	0.0	-45.02	301.41	-2.72	-47.74
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004997167	0	35	-1.0	-44.06	300.33	-3.01	-47.07
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004997167	1	36	0.0	-45.32	301.41	-2.72	-48.04
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997168	0	36	0.0	-43.13	301.86	-2.33	-45.46
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004997169	0	34	0.0	-41.33	287.36	-1.76	-43.09
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997170	0	36	0.0	-43.22	301.85	-2.33	-45.55
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250004997171	0	38	0.0	-72.03	307.50	-1.69	-73.72
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004997172	0	37	0.0	-39.11	303.76	-0.96	-40.07
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004997173	0	35	0.0	-71.53	298.23	-2.26	-73.79
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCCC1	REAL250004997174	0	37	0.0	-47.14	300.77	-1.14	-48.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004997175	0	35	0.0	-46.85	291.11	-1.36	-48.21
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004997176	0	30	-1.0	-50.64	279.28	-2.99	-53.63
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004997177	0	32	0.0	-48.03	277.43	-2.29	-50.32
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004997178	0	35	0.0	-45.84	292.46	-1.69	-47.53
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250004997179	0	38	0.0	-64.98	309.23	-0.76	-65.74
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997180	0	33	-1.0	-46.84	293.99	-2.98	-49.82
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997180	1	34	0.0	-46.68	297.07	-2.65	-49.33
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997181	0	39	0.0	-43.22	323.32	-1.55	-44.77
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997182	0	39	0.0	-43.36	323.35	-1.55	-44.91
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004997183	0	37	0.0	-59.25	310.18	-0.97	-60.22
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004997184	0	34	0.0	-55.98	284.83	-2.19	-58.17
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004997185	0	35	0.0	-71.10	292.08	-1.15	-72.25
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004997186	0	33	0.0	-67.57	279.93	-3.31	-70.88
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997187	0	39	0.0	-50.01	310.10	-2.59	-52.60
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004997188	0	37	0.0	-52.35	303.24	-1.81	-54.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250004997189	0	36	-1.0	-52.28	323.55	-2.24	-54.52
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250004997189	1	37	0.0	-57.51	326.60	-1.91	-59.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004997190	0	31	0.0	-49.19	274.38	-3.45	-52.64
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004997191	0	33	0.0	-60.83	274.63	-3.54	-64.37
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004997192	0	32	0.0	-77.37	282.05	-2.95	-80.32
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004997193	0	34	0.0	-46.15	289.04	-2.47	-48.62
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004997194	0	39	0.0	-43.47	300.01	-2.08	-45.55
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004997195	0	33	-1.0	-45.79	303.98	-3.00	-48.79
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004997195	1	34	0.0	-52.48	305.11	-2.69	-55.17
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004997196	0	37	0.0	-67.28	302.70	-2.29	-69.57
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250004997197	0	38	0.0	-49.02	315.46	-0.74	-49.76
CCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCC[NH2+]1	REAL250004997198	0	37	0.0	-44.73	301.69	-0.83	-45.56
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C1	REAL250004997199	0	34	0.0	-60.08	292.56	-1.74	-61.82
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004997200	0	31	0.0	-76.11	287.00	-3.59	-79.70
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004997200	1	30	-1.0	-50.41	283.54	-4.00	-54.41
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004997201	0	30	-1.0	-46.26	274.17	-3.50	-49.76
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997202	0	34	0.0	-69.07	292.23	-3.85	-72.92
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004997203	0	34	0.0	-61.25	293.42	-2.67	-63.92
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004997204	0	35	0.0	-81.29	303.17	-2.22	-83.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250004997205	0	37	-1.0	-46.02	317.18	-1.90	-47.92
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250004997205	1	38	0.0	-47.60	316.63	-1.57	-49.17
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250004997206	0	36	0.0	-79.57	314.62	-0.59	-80.16
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997207	0	37	0.0	-56.58	303.75	-1.31	-57.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004997208	0	34	0.0	-70.20	292.29	-2.77	-72.97
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004997209	0	34	0.0	-52.65	290.81	-2.01	-54.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004997210	0	35	0.0	-51.31	294.64	-4.75	-56.06
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004997211	0	36	-1.0	-45.42	316.21	-4.27	-49.69
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004997212	0	34	0.0	-40.45	282.86	-2.73	-43.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004997213	0	37	0.0	-67.49	306.46	-2.32	-69.81
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004997214	0	37	0.0	-47.18	295.58	-2.26	-49.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004997215	0	37	0.0	-58.02	299.90	-2.51	-60.53
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004997216	0	37	0.0	-68.02	307.23	-2.19	-70.21
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004997217	0	37	0.0	-62.49	306.80	-1.26	-63.75
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004997218	0	31	0.0	-57.47	271.13	-3.32	-60.79
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250004997219	0	36	0.0	-59.03	297.77	-1.22	-60.25
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250004997220	0	38	0.0	-37.68	319.08	-0.38	-38.06
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250004997221	0	38	0.0	-48.30	313.87	-1.43	-49.73
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004997222	0	35	0.0	-62.13	293.56	-3.24	-65.37
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004997223	0	32	0.0	-43.73	278.25	-1.82	-45.55
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250004997224	0	38	0.0	-70.70	320.67	-0.61	-71.31
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004997225	0	32	0.0	-46.02	274.02	-3.50	-49.52
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997226	0	30	-1.0	-42.86	291.09	-3.18	-46.04
CC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)OC(C[NH3+])=C1	REAL250004997227	0	34	0.0	-78.36	304.55	-2.90	-81.26
CC1=C(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)OC(CN)=C1	REAL250004997227	1	33	-1.0	-52.52	301.09	-3.31	-55.83
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250004997228	0	34	0.0	-47.14	298.84	-3.47	-50.61
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004997229	0	37	0.0	-53.47	319.85	-0.48	-53.95
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250004997230	0	38	0.0	-58.14	317.26	-0.66	-58.80
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004997231	0	29	-1.0	-53.63	274.14	-7.51	-61.14
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004997231	1	30	0.0	-57.33	277.62	-7.10	-64.43
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250004997232	0	31	0.0	-59.38	282.57	-3.21	-62.59
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250004997233	0	38	0.0	-56.95	309.38	-1.06	-58.01
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997234	0	38	0.0	-60.53	323.22	-0.74	-61.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004997235	0	32	0.0	-41.29	271.63	-2.05	-43.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004997236	0	37	0.0	-53.86	307.34	-1.39	-55.25
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004997237	0	35	0.0	-36.99	281.54	-0.92	-37.91
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004997238	0	35	0.0	-58.33	287.73	-1.87	-60.20
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004997239	0	35	0.0	-45.89	292.67	-1.17	-47.06
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004997240	0	31	0.0	-42.13	268.75	-2.59	-44.72
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004997241	0	34	0.0	-64.93	285.84	-1.97	-66.90
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004997242	0	30	-1.0	-52.11	278.04	-1.84	-53.95
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004997243	0	30	-1.0	-52.69	277.92	-1.82	-54.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250004997244	0	34	0.0	-84.66	303.76	-1.67	-86.33
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004997245	0	34	0.0	-60.10	285.72	-1.98	-62.08
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004997246	0	32	-1.0	-47.55	274.93	-3.68	-51.23
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004997246	1	33	0.0	-46.04	277.57	-3.37	-49.41
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004997247	0	35	-1.0	-44.06	300.36	-2.98	-47.04
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004997247	1	36	0.0	-47.01	300.46	-2.46	-49.47
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004997248	0	33	0.0	-70.69	287.75	-3.18	-73.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004997249	0	30	-1.0	-47.12	277.41	-8.17	-55.29
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004997250	0	30	-1.0	-48.58	273.22	-1.48	-50.06
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997251	0	39	0.0	-44.63	315.36	-0.96	-45.59
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250004997252	0	33	-1.0	-46.14	297.64	-2.06	-48.20
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004997253	0	39	0.0	-74.57	330.75	-1.61	-76.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004997254	0	35	-1.0	-47.32	290.30	-2.88	-50.20
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250004997255	0	33	-1.0	-46.00	282.73	-3.11	-49.11
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004997255	1	34	0.0	-51.07	286.65	-2.90	-53.97
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250004997256	0	34	0.0	-75.74	303.76	-1.68	-77.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004997257	0	36	0.0	-72.50	309.25	-2.39	-74.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250004997258	0	33	-1.0	-52.56	295.81	-1.07	-53.63
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250004997259	0	33	-1.0	-53.58	295.70	-1.05	-54.63
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250004997260	0	33	-1.0	-48.97	300.42	-1.24	-50.21
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250004997261	0	33	-1.0	-49.09	300.42	-1.25	-50.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004997262	0	37	0.0	-63.15	303.50	-1.23	-64.38
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004997263	0	32	0.0	-43.06	276.95	-1.91	-44.97
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250004997264	0	33	-1.0	-47.89	286.45	-2.77	-50.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004997264	1	34	0.0	-48.59	287.32	-2.41	-51.00
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997265	0	35	-1.0	-48.13	297.09	-3.02	-51.15
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997265	1	36	0.0	-46.88	299.45	-2.66	-49.54
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004997266	0	31	0.0	-54.82	266.96	-2.74	-57.56
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250004997267	0	38	0.0	-63.27	314.03	-0.67	-63.94
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004997268	0	31	0.0	-65.87	282.17	-6.90	-72.77
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004997268	1	30	-1.0	-45.02	278.87	-7.30	-52.32
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004997269	0	36	0.0	-62.75	299.25	-4.08	-66.83
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004997270	0	34	0.0	-42.33	298.30	-1.02	-43.35
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004997271	0	37	0.0	-60.10	299.92	-2.48	-62.58
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004997272	0	34	0.0	-52.21	298.16	-1.32	-53.53
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250004997273	0	33	-1.0	-44.50	298.22	-0.82	-45.32
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004997274	0	33	0.0	-40.41	283.79	-2.07	-42.48
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004997275	0	36	0.0	-52.31	305.34	-1.50	-53.81
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004997276	0	31	0.0	-40.33	276.61	-1.87	-42.20
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004997277	0	34	0.0	-40.75	285.82	-1.71	-42.46
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997278	0	33	-1.0	-47.81	304.42	-3.08	-50.89
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997278	1	34	0.0	-48.68	307.48	-2.75	-51.43
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004997279	0	32	-1.0	-44.34	276.88	-3.66	-48.00
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004997279	1	33	0.0	-45.68	277.94	-3.36	-49.04
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004997280	0	31	0.0	-43.07	269.93	-2.64	-45.71
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250004997281	0	33	-1.0	-46.27	297.68	-2.06	-48.33
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004997282	0	34	0.0	-40.95	285.84	-1.71	-42.66
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997283	0	33	-1.0	-44.67	306.36	-3.05	-47.72
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997283	1	34	0.0	-49.02	307.50	-2.75	-51.77
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004997284	0	32	-1.0	-44.33	276.48	-3.67	-48.00
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004997284	1	33	0.0	-45.63	278.85	-3.04	-48.67
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997285	0	35	-1.0	-43.79	295.79	-2.69	-46.48
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997285	1	36	0.0	-45.86	296.88	-2.41	-48.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004997286	0	32	0.0	-69.30	279.54	-1.94	-71.24
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004997287	0	34	0.0	-40.86	287.14	-1.70	-42.56
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004997288	0	32	0.0	-62.78	277.91	-3.15	-65.93
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004997288	1	31	-1.0	-49.47	274.72	-4.51	-53.98
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004997289	0	31	0.0	-65.71	271.06	-3.55	-69.26
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997290	0	32	-1.0	-43.85	283.13	-3.51	-47.36
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997290	1	33	0.0	-45.62	284.26	-3.21	-48.83
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004997291	0	28	-1.0	-45.09	266.32	-4.08	-49.17
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004997291	1	29	0.0	-41.68	268.68	-2.74	-44.42
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997292	0	33	-1.0	-44.73	295.30	-5.22	-49.95
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997292	1	34	0.0	-48.07	296.44	-4.91	-52.98
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997293	0	35	-1.0	-43.87	304.63	-2.73	-46.60
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997293	1	36	0.0	-45.62	305.76	-2.43	-48.05
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250004997294	0	33	-1.0	-46.13	297.65	-2.06	-48.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004997295	0	37	0.0	-65.41	303.47	-1.25	-66.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004997296	0	37	0.0	-54.19	299.56	-1.57	-55.76
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004997297	0	37	0.0	-44.56	299.52	-1.33	-45.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004997298	0	34	0.0	-53.31	285.98	-2.24	-55.55
CCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CC[NH2+]C1	REAL250004997299	0	37	0.0	-49.82	299.73	-1.02	-50.84
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250004997300	0	30	-1.0	-46.65	283.47	-1.74	-48.39
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004997301	0	37	0.0	-75.88	306.42	-2.31	-78.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004997302	0	37	0.0	-59.57	299.88	-2.48	-62.05
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004997303	0	36	0.0	-41.63	294.09	-2.47	-44.10
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004997304	0	29	-1.0	-49.78	272.87	-2.75	-52.53
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004997305	0	30	-1.0	-45.51	266.54	-3.71	-49.22
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004997305	1	31	0.0	-49.54	268.46	-3.40	-52.94
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004997306	0	31	-1.0	-45.85	274.68	-5.44	-51.29
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250004997306	1	32	0.0	-40.84	278.82	-4.14	-44.98
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004997307	0	34	0.0	-44.98	286.25	-1.98	-46.96
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004997308	0	35	0.0	-41.37	294.86	-3.35	-44.72
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004997308	1	34	-1.0	-49.02	294.28	-4.49	-53.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004997309	0	31	-1.0	-45.44	273.97	-5.49	-50.93
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250004997309	1	32	0.0	-40.92	276.96	-4.10	-45.02
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004997310	0	26	-1.0	-49.98	264.34	-3.69	-53.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004997311	0	31	0.0	-62.02	278.55	-4.28	-66.30
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004997312	0	36	0.0	-62.40	300.35	-3.00	-65.40
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004997313	0	33	0.0	-64.25	284.22	-3.23	-67.48
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCC[NH2+]1	REAL250004997314	0	38	0.0	-45.93	316.26	-0.50	-46.43
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004997315	0	37	0.0	-39.80	297.50	-1.19	-40.99
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004997316	0	33	0.0	-41.99	277.11	-3.28	-45.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250004997317	0	31	-1.0	-54.35	286.67	-3.28	-57.63
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004997318	0	31	0.0	-78.07	286.69	-3.58	-81.65
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004997318	1	30	-1.0	-52.04	283.23	-3.99	-56.03
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004997319	0	35	0.0	-44.86	292.39	-1.80	-46.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004997320	0	31	0.0	-55.47	273.11	-2.71	-58.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004997321	0	36	0.0	-60.52	298.80	-4.38	-64.90
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004997322	0	34	0.0	-42.11	287.66	-2.15	-44.26
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250004997323	0	30	-1.0	-43.64	279.64	-1.42	-45.06
COCC(N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997324	0	30	-1.0	-45.04	274.09	-5.99	-51.03
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004997325	0	35	0.0	-59.45	297.79	-1.60	-61.05
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004997326	0	29	-1.0	-45.46	270.44	-3.92	-49.38
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004997327	0	36	0.0	-68.19	291.20	-2.75	-70.94
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004997328	0	35	0.0	-64.96	296.90	-1.31	-66.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004997329	0	31	0.0	-54.44	269.51	-3.03	-57.47
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997330	0	31	0.0	-61.98	277.07	-4.55	-66.53
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997331	0	29	0.0	-44.11	272.37	-2.08	-46.19
C#CCNCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997331	1	28	-1.0	-47.00	269.39	-3.46	-50.46
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250004997332	0	38	0.0	-46.05	315.01	0.40	-45.65
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250004997333	0	32	0.0	-68.02	294.10	-4.47	-72.49
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250004997333	1	31	-1.0	-44.30	290.64	-4.87	-49.17
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004997334	0	30	-1.0	-46.04	278.22	-2.89	-48.93
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004997335	0	30	-1.0	-56.49	281.38	-3.42	-59.91
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250004997336	0	33	-1.0	-50.99	294.05	-1.16	-52.15
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004997337	0	38	0.0	-60.41	317.63	-3.02	-63.43
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997338	0	38	-1.0	-44.12	318.56	-2.35	-46.47
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997338	1	39	0.0	-44.97	319.64	-2.05	-47.02
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004997339	0	36	0.0	-41.74	305.91	-1.14	-42.88
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CCC1	REAL250004997340	0	34	0.0	-46.97	284.44	-1.75	-48.72
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997341	0	33	0.0	-40.91	283.50	-2.09	-43.00
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997342	0	36	0.0	-40.63	305.00	-1.32	-41.95
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004997343	0	34	0.0	-38.80	293.50	-1.36	-40.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004997344	0	35	0.0	-68.72	297.77	-2.62	-71.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004997345	0	37	0.0	-43.71	295.96	-1.16	-44.87
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250004997346	0	33	0.0	-84.45	303.32	-5.29	-89.74
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004997347	0	34	0.0	-64.00	287.26	-1.93	-65.93
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004997348	0	32	0.0	-62.70	277.87	-3.15	-65.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004997348	1	31	-1.0	-49.47	274.73	-4.51	-53.98
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004997349	0	29	-1.0	-54.03	273.92	-2.86	-56.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004997350	0	34	0.0	-45.32	286.72	-2.78	-48.10
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004997351	0	35	0.0	-46.51	291.90	-3.52	-50.03
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004997351	1	34	-1.0	-44.99	288.83	-4.87	-49.86
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004997352	0	33	-1.0	-43.86	293.76	-2.78	-46.64
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004997352	1	34	0.0	-45.77	294.20	-2.42	-48.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004997353	0	37	0.0	-65.08	309.66	-1.19	-66.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004997354	0	28	-1.0	-52.50	268.66	-4.71	-57.21
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997355	0	36	-1.0	-46.72	315.49	-2.20	-48.92
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997355	1	37	0.0	-46.27	318.57	-1.87	-48.14
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004997356	0	32	0.0	-63.03	277.90	-3.15	-66.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004997356	1	31	-1.0	-49.48	274.71	-4.51	-53.99
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004997357	0	39	0.0	-41.52	310.42	-2.10	-43.62
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004997358	0	37	0.0	-51.20	299.51	-1.49	-52.69
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004997359	0	33	-1.0	-44.24	287.90	-3.01	-47.25
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004997359	1	34	0.0	-46.56	290.64	-2.64	-49.20
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997360	0	33	0.0	-56.28	283.89	-2.20	-58.48
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250004997361	0	33	-1.0	-47.53	297.04	-1.15	-48.68
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997362	0	33	0.0	-42.17	280.63	-2.21	-44.38
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004997363	0	31	0.0	-64.48	270.50	-3.58	-68.06
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004997364	0	37	0.0	-47.48	298.58	-1.17	-48.65
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004997365	0	33	0.0	-62.04	278.44	-3.45	-65.49
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004997366	0	29	-1.0	-55.61	273.80	-3.72	-59.33
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250004997367	0	34	0.0	-44.78	295.17	-1.56	-46.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004997368	0	37	0.0	-68.11	298.93	-1.55	-69.66
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004997369	0	37	0.0	-41.66	307.15	-1.18	-42.84
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004997370	0	37	0.0	-55.08	296.85	-1.43	-56.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250004997371	0	33	0.0	-67.74	299.09	-3.52	-71.26
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250004997371	1	32	-1.0	-47.08	295.63	-3.92	-51.00
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997372	0	36	0.0	-65.58	309.49	-1.30	-66.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250004997373	0	32	-1.0	-54.61	293.91	-2.86	-57.47
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)=C1	REAL250004997374	0	33	-1.0	-52.21	297.94	-0.92	-53.13
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004997375	0	38	-1.0	-46.92	320.24	-2.24	-49.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004997375	1	39	0.0	-45.74	323.33	-1.91	-47.65
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004997376	0	37	0.0	-63.29	307.19	-2.25	-65.54
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250004997377	0	38	0.0	-39.60	302.50	-0.80	-40.40
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004997378	0	39	0.0	-41.57	310.38	-2.10	-43.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004997379	0	28	-1.0	-45.05	266.31	-4.07	-49.12
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004997379	1	29	0.0	-40.18	266.80	-2.72	-42.90
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004997380	0	34	0.0	-43.39	288.44	-2.02	-45.41
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004997381	0	30	-1.0	-47.12	277.41	-8.17	-55.29
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250004997382	0	36	-1.0	-46.43	303.30	-2.47	-48.90
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004997382	1	37	0.0	-51.05	306.49	-2.23	-53.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004997383	0	34	-1.0	-46.44	292.48	-4.75	-51.19
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004997383	1	35	0.0	-53.30	290.59	-4.38	-57.68
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997384	0	39	0.0	-42.93	315.02	-1.95	-44.88
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997385	0	32	-1.0	-44.19	295.20	-4.23	-48.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004997386	0	32	0.0	-41.10	273.94	-5.32	-46.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004997387	0	32	-1.0	-48.77	273.92	-4.01	-52.78
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004997387	1	33	0.0	-57.64	285.72	-3.63	-61.27
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997388	0	34	0.0	-41.92	294.78	-4.77	-46.69
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004997389	0	35	0.0	-58.10	294.59	-1.22	-59.32
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004997390	0	30	-1.0	-47.69	271.20	-3.57	-51.26
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004997390	1	31	0.0	-47.99	270.31	-3.26	-51.25
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250004997391	0	36	-1.0	-48.95	298.74	-2.61	-51.56
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004997391	1	37	0.0	-51.80	300.81	-2.27	-54.07
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004997392	0	37	0.0	-58.36	302.16	-1.79	-60.15
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250004997393	0	33	0.0	-44.27	294.58	-5.03	-49.30
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250004997393	1	32	-1.0	-43.80	291.12	-5.42	-49.22
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250004997394	0	33	0.0	-75.29	298.78	-3.49	-78.78
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C1	REAL250004997395	0	34	-1.0	-50.31	298.57	-4.73	-55.04
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004997396	0	35	0.0	-73.85	298.51	-3.49	-77.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004997397	0	33	0.0	-67.36	283.43	-3.45	-70.81
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250004997398	0	38	0.0	-54.00	311.74	-1.16	-55.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004997399	0	37	0.0	-58.47	311.99	-0.96	-59.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)CC1	REAL250004997400	0	31	0.0	-47.84	272.68	-2.10	-49.94
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997401	0	35	-1.0	-43.92	304.63	-2.73	-46.65
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997401	1	36	0.0	-45.61	305.76	-2.43	-48.04
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004997402	0	29	-1.0	-48.21	273.28	-2.74	-50.95
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004997403	0	34	-1.0	-49.56	293.18	-6.45	-56.01
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004997404	0	33	-1.0	-47.09	282.89	-2.64	-49.73
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004997405	0	33	0.0	-44.74	284.21	-4.11	-48.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004997405	1	32	-1.0	-46.32	280.88	-5.36	-51.68
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004997406	0	34	0.0	-68.06	288.20	-2.95	-71.01
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004997407	0	29	0.0	-64.60	261.96	-2.84	-67.44
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250004997408	0	32	-1.0	-46.26	293.38	-2.29	-48.55
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004997409	0	32	0.0	-63.67	277.15	-1.92	-65.59
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997410	0	30	-1.0	-46.68	272.92	-3.78	-50.46
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997410	1	31	0.0	-43.14	277.08	-3.46	-46.60
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004997411	0	30	-1.0	-51.13	268.78	-7.48	-58.61
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250004997412	0	38	0.0	-43.59	298.16	-1.64	-45.23
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004997413	0	30	-1.0	-51.13	268.78	-7.48	-58.61
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004997414	0	34	0.0	-59.47	287.55	-2.03	-61.50
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004997415	0	35	0.0	-68.21	303.28	-2.21	-70.42
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250004997416	0	38	0.0	-59.49	318.12	-0.77	-60.26
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250004997417	0	38	0.0	-43.52	302.04	-1.05	-44.57
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004997418	0	31	0.0	-53.11	283.06	-3.65	-56.76
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004997418	1	30	-1.0	-47.89	279.60	-4.05	-51.94
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250004997419	0	38	0.0	-40.54	309.96	-0.74	-41.28
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004997420	0	37	0.0	-48.47	300.35	-1.42	-49.89
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250004997421	0	38	0.0	-39.77	319.15	-0.41	-40.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)N=C1C	REAL250004997422	0	31	-1.0	-44.75	284.53	-1.69	-46.44
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CNN=C2C)C1	REAL250004997423	0	34	-1.0	-43.70	298.49	-4.75	-48.45
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004997424	0	37	0.0	-43.72	295.98	-1.16	-44.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004997425	0	37	0.0	-59.99	306.55	-1.39	-61.38
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004997426	0	31	0.0	-73.57	289.28	-3.39	-76.96
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004997427	0	34	0.0	-42.10	287.66	-2.15	-44.25
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004997428	0	34	0.0	-42.21	291.84	-2.36	-44.57
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004997429	0	34	0.0	-41.96	295.72	-1.60	-43.56
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004997430	0	37	0.0	-46.05	302.36	-1.36	-47.41
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004997431	0	31	0.0	-50.60	281.44	-3.71	-54.31
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004997432	0	37	0.0	-40.32	307.12	-1.20	-41.52
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250004997433	0	33	0.0	-52.10	298.94	-3.76	-55.86
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250004997433	1	32	-1.0	-44.47	295.65	-4.09	-48.56
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250004997434	0	35	-1.0	-45.26	291.27	-3.08	-48.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004997434	1	36	0.0	-47.48	292.44	-2.79	-50.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250004997435	0	38	0.0	-41.70	314.83	-0.81	-42.51
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004997436	0	34	0.0	-53.15	291.62	-1.91	-55.06
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004997437	0	37	0.0	-45.24	299.61	-1.38	-46.62
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004997438	0	34	0.0	-66.51	299.51	-4.57	-71.08
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004997439	0	35	0.0	-43.68	297.56	-1.18	-44.86
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250004997440	0	38	0.0	-44.60	305.60	-1.07	-45.67
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004997441	0	30	-1.0	-52.38	281.17	-3.82	-56.20
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004997442	0	35	0.0	-67.75	303.24	-2.18	-69.93
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004997443	0	34	0.0	-65.76	295.19	-2.76	-68.52
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004997444	0	37	0.0	-71.65	314.08	-1.99	-73.64
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004997445	0	34	0.0	-73.03	292.33	-2.82	-75.85
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004997446	0	34	0.0	-54.26	286.53	-2.98	-57.24
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997447	0	32	-1.0	-45.98	295.20	-4.16	-50.14
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004997448	0	38	0.0	-54.65	321.72	-1.56	-56.21
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004997449	0	37	0.0	-38.34	306.82	-1.00	-39.34
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004997450	0	38	0.0	-42.98	301.64	-1.20	-44.18
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004997451	0	38	0.0	-66.62	309.31	-0.69	-67.31
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004997452	0	38	0.0	-62.00	314.84	-0.87	-62.87
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997453	0	36	0.0	-63.29	302.67	-2.42	-65.71
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004997454	0	34	0.0	-63.27	293.16	-2.52	-65.79
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997455	0	33	0.0	-53.26	288.18	-2.03	-55.29
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004997456	0	37	-1.0	-49.25	306.86	-1.85	-51.10
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004997456	1	38	0.0	-49.37	306.14	-1.69	-51.06
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004997457	0	37	0.0	-67.49	306.46	-2.32	-69.81
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CNN=C1C	REAL250004997458	0	33	-1.0	-49.57	290.15	-5.13	-54.70
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004997459	0	37	0.0	-55.24	305.36	-1.51	-56.75
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004997460	0	37	0.0	-41.52	308.21	-1.44	-42.96
N#CCCS(=O)(=O)[N-]C(=O)C1CCS(=O)(=O)CN1	REAL250004998461	0	30	-1.0	-48.67	286.34	-5.37	-54.04
CN1C=C2C(=N1)CCNC2C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998462	0	34	-1.0	-46.77	307.01	-1.58	-48.35
N#CCCS(=O)(=O)[N-]C(=O)C(CC1=CC=CC=C1)ON	REAL250004998463	0	34	-1.0	-44.42	318.83	1.69	-42.73
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C2NCCOC2=C1	REAL250004998464	0	32	-1.0	-53.56	295.55	0.07	-53.49
CC1OC2(C[NH3+])CC1(C(=O)[N-]S(=O)(=O)CCC#N)C2	REAL250004998465	0	36	0.0	-71.13	312.13	-1.92	-73.05
N#CCCS(=O)(=O)[N-]C(=O)C1=C(N)C=C(Cl)S1	REAL250004998466	0	24	-1.0	-43.72	265.06	-0.44	-44.16
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998467	0	29	-1.0	-40.41	276.56	-2.47	-42.88
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998467	1	30	0.0	-38.16	279.80	-2.14	-40.30
N#CCCS(=O)(=O)[N-]C(=O)CC1CC[NH2+]C2(CC2)C1	REAL250004998468	0	38	0.0	-56.10	319.22	1.68	-54.42
N#CCCS(=O)(=O)[N-]C(=O)C1=CC2=CC(N)=CC=C2N1	REAL250004998469	0	31	-1.0	-48.49	295.29	-0.41	-48.90
CC(C1=CC=CC=C1)C(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998470	0	36	-1.0	-41.90	318.67	1.12	-40.78
N#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250004998471	0	35	0.0	-58.27	307.85	0.11	-58.16
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CCC#N)[NH2+]1	REAL250004998472	0	34	0.0	-36.29	290.70	0.68	-35.61
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250004998473	0	35	0.0	-42.58	286.59	0.36	-42.22
N#CCCS(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250004998474	0	35	0.0	-65.68	290.35	1.41	-64.27
N#CCCS(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250004998475	0	34	-1.0	-45.12	297.19	-2.08	-47.20
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250004998476	0	35	0.0	-59.22	294.45	0.59	-58.63
N#CCCS(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1C[NH3+]	REAL250004998477	0	37	0.0	-58.96	322.01	1.25	-57.71
N#CCCS(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250004998478	0	34	-1.0	-46.65	290.68	-0.16	-46.81
N#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250004998478	1	35	0.0	-48.27	293.26	-0.07	-48.34
N#CCCS(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250004998479	0	34	0.0	-74.06	310.01	0.61	-73.45
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004998480	0	34	0.0	-64.81	290.33	-0.63	-65.44
CN1C=C(CC(N)C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004998481	0	33	-1.0	-44.69	308.64	-1.83	-46.52
CC1(C)C[NH2+]CC(CC(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004998482	0	38	0.0	-68.42	316.65	0.30	-68.12
CC(C(=O)[N-]S(=O)(=O)CCC#N)C1CC[NH2+]C1	REAL250004998483	0	34	0.0	-62.07	290.15	0.18	-61.89
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CC[NH2+]CC2)CCC1	REAL250004998484	0	41	0.0	-52.43	326.10	2.44	-49.99
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998485	0	34	0.0	-40.27	292.00	0.16	-40.11
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998486	0	34	0.0	-39.35	292.10	0.24	-39.11
N#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004998487	0	32	0.0	-47.59	279.85	-2.50	-50.09
N#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CCC1	REAL250004998488	0	39	0.0	-66.83	325.74	2.03	-64.80
N#CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1C[NH2+]CC2	REAL250004998489	0	31	0.0	-67.59	283.84	-0.52	-68.11
N#CCCS(=O)(=O)[N-]C(=O)C1=NOC2=C1CNCC2	REAL250004998489	1	30	-1.0	-50.01	280.75	-1.91	-51.92
CC1(C)[NH2+]CCC1C(F)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998490	0	37	0.0	-54.90	307.78	0.66	-54.24
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998491	0	36	0.0	-53.55	299.80	0.06	-53.49
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1CCC[NH2+]1	REAL250004998492	0	37	0.0	-54.87	301.87	0.99	-53.88
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(CCC2)CC[NH2+]1	REAL250004998493	0	38	0.0	-39.23	314.73	1.60	-37.63
N#CCCS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004998494	0	33	-1.0	-42.16	285.11	-0.60	-42.76
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004998494	1	34	0.0	-44.43	289.61	-0.22	-44.65
N#CCCS(=O)(=O)[N-]C(=O)C1(F)C[NH2+]CC12CCC2	REAL250004998495	0	35	0.0	-56.80	299.22	0.61	-56.19
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998496	0	36	-1.0	-45.21	312.43	-0.21	-45.42
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998496	1	37	0.0	-44.25	314.81	0.14	-44.11
N#CCCS(=O)(=O)[N-]C(=O)C(N)C1CC2(CCC2)C1	REAL250004998497	0	37	-1.0	-44.86	320.32	0.56	-44.30
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2(CCC2)C1	REAL250004998497	1	38	0.0	-46.15	317.23	0.99	-45.16
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CC1CC2C[NH3+]	REAL250004998498	0	38	0.0	-45.84	300.85	0.15	-45.69
N#CCCS(=O)(=O)[N-]C(=O)C1CCNC2C1C2(F)F	REAL250004998499	0	31	-1.0	-47.27	283.39	-0.72	-47.99
CC(N)(C(=O)[N-]S(=O)(=O)CCC#N)C(F)(F)F	REAL250004998500	0	26	-1.0	-40.70	259.50	-2.37	-43.07
N#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2(CCC2)C1	REAL250004998501	0	38	0.0	-54.31	319.98	0.53	-53.78
N#CCCS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250004998502	0	34	0.0	-46.51	288.22	0.16	-46.35
N#CCCS(=O)(=O)[N-]C(=O)C12CCC([NH3+])(CC1)CC2	REAL250004998503	0	38	0.0	-78.14	310.28	0.08	-78.06
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CCC#N)=N1	REAL250004998504	0	27	-1.0	-53.02	263.08	-2.32	-55.34
N#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250004998505	0	35	0.0	-41.75	293.50	1.02	-40.73
C[C@@]1(C(=O)[N-]S(=O)(=O)CCC#N)CC[C@@H]([NH3+])C1	REAL250004998506	0	34	0.0	-63.21	290.60	-0.77	-63.98
N#CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250004998507	0	36	0.0	-66.36	297.87	1.40	-64.96
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2=CC=CC=C2N1	REAL250004998508	0	34	-1.0	-44.26	304.95	1.88	-42.38
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998509	0	36	-1.0	-42.47	321.30	-1.81	-44.28
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998509	1	37	0.0	-45.85	322.43	-1.50	-47.35
CCOCCC(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998510	0	33	-1.0	-45.58	299.08	-2.59	-48.17
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998510	1	34	0.0	-45.78	302.18	-2.26	-48.04
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998511	0	34	0.0	-40.19	291.99	0.18	-40.01
N#CCCS(=O)(=O)[N-]C(=O)C(N)CC1CCOCC1	REAL250004998512	0	37	-1.0	-45.22	314.94	-1.85	-47.07
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOCC1	REAL250004998512	1	38	0.0	-46.43	318.04	-1.52	-47.95
N#CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CS(=O)(=O)C1	REAL250004998513	0	31	0.0	-56.29	284.17	-5.20	-61.49
N#CCCS(=O)(=O)[N-]C(=O)CC1(N)CS(=O)(=O)C1	REAL250004998513	1	30	-1.0	-45.63	285.83	-5.46	-51.09
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004998514	0	32	0.0	-63.73	283.97	-2.84	-66.57
N#CCCS(=O)(=O)[N-]C(=O)CC1C[NH2+]C2CCCCC12	REAL250004998515	0	41	0.0	-49.70	329.48	1.76	-47.94
N#CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004998516	0	34	0.0	-62.65	287.36	0.40	-62.25
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998517	0	35	-1.0	-45.78	293.99	-0.56	-46.34
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998517	1	36	0.0	-40.95	296.43	-0.31	-41.26
COC1=CC=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998518	0	35	0.0	-82.47	314.95	0.41	-82.06
N#CCCS(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250004998519	0	30	-1.0	-42.84	278.62	-1.46	-44.30
N#CCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250004998520	0	31	0.0	-42.28	281.61	0.03	-42.25
N#CCCS(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250004998520	1	30	-1.0	-42.60	278.48	-1.25	-43.85
N#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1C2	REAL250004998521	0	38	0.0	-51.40	305.10	0.09	-51.31
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004998522	0	34	0.0	-64.78	290.31	-0.63	-65.41
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998523	0	35	0.0	-70.75	298.81	-1.37	-72.12
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCCC2	REAL250004998524	0	38	0.0	-57.17	308.15	0.95	-56.22
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998525	0	30	-1.0	-42.94	283.11	-2.89	-45.83
N#CCCS(=O)(=O)[N-]C(=O)C12C[NH2+]CC1CCCCC2	REAL250004998526	0	41	0.0	-50.51	318.33	1.29	-49.22
CN1N=C(C(=O)[N-]S(=O)(=O)CCC#N)C2=C1CC[NH2+]C2	REAL250004998527	0	35	0.0	-68.25	309.78	-0.41	-68.66
N#CCCS(=O)(=O)[N-]C(=O)COC1=CC=CC(C[NH3+])=C1	REAL250004998528	0	35	0.0	-75.64	318.93	0.40	-75.24
N#CCCS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250004998529	0	34	0.0	-59.82	291.49	0.45	-59.37
N#CCCS(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250004998530	0	37	0.0	-73.13	300.44	-0.17	-73.30
N#CCCS(=O)(=O)[N-]C(=O)CN1CCCC([NH3+])C1=O	REAL250004998531	0	35	0.0	-68.39	307.59	-1.84	-70.23
N#CCCS(=O)(=O)[N-]C(=O)C1CCNC2=CC=CC=C21	REAL250004998532	0	34	-1.0	-47.05	298.49	2.27	-44.78
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998533	0	33	-1.0	-47.71	297.68	0.00	-47.71
N#CCCS(=O)(=O)[N-]C(=O)C1=NC=C(N)C=C1Cl	REAL250004998534	0	26	-1.0	-52.30	270.21	-1.56	-53.86
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250004998535	0	30	0.0	-79.01	283.56	-1.89	-80.90
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC2=C1C[NH2+]CC2	REAL250004998536	0	35	0.0	-52.84	302.07	1.97	-50.87
CC1=CC=CC(C(C[NH3+])C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250004998537	0	37	0.0	-50.15	322.18	1.87	-48.28
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC=CCC[C@H]1[NH3+]	REAL250004998538	0	38	0.0	-53.00	282.18	0.54	-52.46
N#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC2CCC1CC2	REAL250004998539	0	41	0.0	-52.69	314.22	1.49	-51.20
C[C@@H]1C[C@@H]2[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CCC#N)C[C@@H]2O1	REAL250004998540	0	36	0.0	-36.55	304.93	-0.67	-37.22
N#CCCS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004998541	0	26	-1.0	-48.84	261.59	-3.05	-51.89
N#CCCS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004998541	1	27	0.0	-79.43	265.06	-2.65	-82.08
N#CCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@@H]2CC[C@@H](C2)C1	REAL250004998542	0	37	-1.0	-43.31	295.88	1.11	-42.20
N#CCCS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@@H]2CC[C@@H](C2)C1	REAL250004998542	1	38	0.0	-44.24	300.51	0.65	-43.59
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998543	0	37	0.0	-51.78	306.15	0.25	-51.53
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250004998544	0	35	0.0	-56.79	292.72	1.08	-55.71
N#CCCS(=O)(=O)[N-]C(=O)C1(C2=CC=C(N)C=C2)CC1	REAL250004998545	0	34	-1.0	-47.47	305.39	2.28	-45.19
N#CCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250004998546	0	35	0.0	-67.83	296.30	-1.15	-68.98
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250004998547	0	35	0.0	-41.55	282.56	0.02	-41.53
N#CCCS(=O)(=O)[N-]C(=O)C1CCC2(CC([NH3+])C2)CC1	REAL250004998548	0	41	0.0	-75.86	334.24	1.02	-74.84
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]CC2	REAL250004998549	0	38	0.0	-70.50	314.43	1.43	-69.07
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CC=NN2C1	REAL250004998550	0	35	0.0	-57.80	305.00	-0.48	-58.28
N#CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250004998551	0	35	0.0	-41.07	297.19	1.70	-39.37
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998552	0	30	-1.0	-42.94	280.54	-1.60	-44.54
N#CCCS(=O)(=O)[N-]C(=O)C(N)CC1=CSC=C1	REAL250004998553	0	30	-1.0	-41.08	295.50	-0.66	-41.74
N#CCCS(=O)(=O)[N-]C(=O)C1(N)CC2CCC(C2)C1	REAL250004998554	0	37	-1.0	-43.36	295.90	1.11	-42.25
N#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC2CCC(C2)C1	REAL250004998554	1	38	0.0	-44.31	300.51	0.68	-43.63
CC1(C)C2CCC1(C(=O)[N-]S(=O)(=O)CCC#N)C([NH3+])C2	REAL250004998555	0	41	0.0	-57.03	316.58	0.78	-56.25
N#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250004998556	0	31	-1.0	-40.84	282.49	-1.68	-42.52
N#CCCS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250004998556	1	32	0.0	-53.06	285.52	-0.37	-53.43
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1F	REAL250004998557	0	27	-1.0	-47.61	270.93	0.04	-47.57
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)CCC#N)C=N1	REAL250004998558	0	34	0.0	-66.44	312.14	-1.25	-67.69
CC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC(C)=C1C[NH3+]	REAL250004998559	0	37	0.0	-84.43	321.57	1.03	-83.40
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998560	0	35	0.0	-60.78	302.00	-1.29	-62.07
N#CCCS(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250004998561	0	35	0.0	-68.84	303.11	-2.17	-71.01
N#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1=CC=CC=C1	REAL250004998562	0	37	0.0	-47.66	321.09	1.91	-45.75
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998563	0	36	0.0	-41.98	302.70	-0.33	-42.31
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004998564	0	32	0.0	-46.59	276.05	-1.08	-47.67
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004998564	1	31	-1.0	-42.80	272.97	-2.41	-45.21
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004998565	0	28	0.0	-66.12	269.31	-3.76	-69.88
N#CCCS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004998565	1	28	0.0	-81.60	269.21	-3.75	-85.35
N#CCCS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004998565	1	27	-1.0	-43.79	265.84	-4.16	-47.95
N#CCCS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004998566	0	34	0.0	-36.67	287.66	0.70	-35.97
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250004998567	0	35	0.0	-64.91	293.50	0.59	-64.32
N#CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004998568	0	34	0.0	-36.63	287.65	0.70	-35.93
CC12CC(C(=O)[N-]S(=O)(=O)CCC#N)(C1)[NH2+]C2	REAL250004998569	0	32	0.0	-45.58	283.25	-0.07	-45.65
N#CCCS(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250004998570	0	26	-1.0	-42.58	268.48	-2.59	-45.17
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998571	0	36	0.0	-41.97	302.75	-0.33	-42.30
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004998572	0	34	0.0	-48.21	287.31	0.40	-47.81
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CCC2)CC[NH2+]C1	REAL250004998573	0	38	0.0	-59.62	309.26	1.20	-58.42
N#CCCS(=O)(=O)[N-]C(=O)C(N)CCC(F)(F)F	REAL250004998574	0	29	-1.0	-40.61	285.13	-1.43	-42.04
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])CCC(F)(F)F	REAL250004998574	1	30	0.0	-49.50	286.26	-1.14	-50.64
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)N=C(CN)S1	REAL250004998575	0	29	-1.0	-51.45	287.46	-2.74	-54.19
CC1=C(C(=O)[N-]S(=O)(=O)CCC#N)N=C(C[NH3+])S1	REAL250004998575	1	30	0.0	-75.49	290.92	-2.35	-77.84
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CCC#N)C[NH2+]C2	REAL250004998576	0	32	0.0	-63.14	280.53	0.22	-62.92
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1=CC[NH2+]C1	REAL250004998577	0	35	0.0	-54.01	300.57	0.56	-53.45
CCC1(C(=O)[N-]S(=O)(=O)CCC#N)CCC[NH2+]C1	REAL250004998578	0	37	0.0	-40.68	295.54	1.53	-39.15
N#CCCS(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250004998579	0	35	0.0	-42.52	297.68	1.33	-41.19
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004998580	0	32	0.0	-42.86	270.65	-2.95	-45.81
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H](C(F)(F)F)N1	REAL250004998581	0	30	-1.0	-46.56	289.00	-1.07	-47.63
CC(C)(C(=O)[N-]S(=O)(=O)CCC#N)C1CC[NH2+]C1	REAL250004998582	0	37	0.0	-64.04	302.19	0.47	-63.57
N#CCCS(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250004998583	0	34	-1.0	-42.65	294.60	-0.15	-42.80
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250004998583	1	35	0.0	-44.98	296.55	0.44	-44.54
N#CCCS(=O)(=O)[N-]C(=O)C1(N)CCSCC1	REAL250004998584	0	31	-1.0	-37.38	273.60	0.13	-37.25
N#CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250004998584	1	32	0.0	-42.77	276.70	0.41	-42.36
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CC2=CC=CC=C2N1	REAL250004998585	0	34	-1.0	-45.35	306.45	1.71	-43.64
N#CCCS(=O)(=O)[N-]C(=O)[C@@]12CCCC[C@H]1[NH2+]CCC2	REAL250004998586	0	41	0.0	-42.91	318.06	1.92	-40.99
N#CCCS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004998587	0	30	0.0	-70.80	273.19	-3.46	-74.26
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998588	0	30	-1.0	-42.88	288.92	-1.28	-44.16
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250004998589	0	27	-1.0	-53.65	265.51	-0.06	-53.71
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250004998590	0	35	0.0	-66.40	299.75	0.81	-65.59
N#CCCS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250004998591	0	38	0.0	-55.15	306.17	1.42	-53.73
N#CCCS(=O)(=O)[N-]C(=O)CC1=CSC(C[NH3+])=N1	REAL250004998592	0	30	0.0	-61.67	294.04	-2.18	-63.85
N#CCCS(=O)(=O)[N-]C(=O)CC1=CSC(CN)=N1	REAL250004998592	1	29	-1.0	-48.67	290.58	-2.59	-51.26
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250004998593	0	26	-1.0	-45.96	270.85	-3.27	-49.23
N#CCCS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250004998593	1	27	0.0	-74.29	274.32	-2.86	-77.15
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998594	0	31	0.0	-66.31	287.10	-1.90	-68.21
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998594	1	30	-1.0	-45.92	283.64	-2.31	-48.23
N#CCCS(=O)(=O)[N-]C(=O)C(C[NH3+])CC1CCCC1	REAL250004998595	0	40	0.0	-52.79	326.25	1.52	-51.27
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998596	0	39	0.0	-51.34	313.99	0.55	-50.79
N#CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250004998597	0	30	-1.0	-50.82	284.16	-2.14	-52.96
N#CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250004998597	1	30	-1.0	-45.90	282.38	-2.16	-48.06
N#CCCS(=O)(=O)[N-]C(=O)COCC1CC[NH2+]CC1	REAL250004998598	0	38	0.0	-68.49	325.37	0.78	-67.71
CS(=O)(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998599	0	32	-1.0	-52.97	309.15	-5.05	-58.02
N#CCCS(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]C2	REAL250004998600	0	38	0.0	-69.15	314.13	1.46	-67.69
CC1(CC(=O)[N-]S(=O)(=O)CCC#N)CC[NH2+]C1	REAL250004998601	0	34	0.0	-51.86	285.74	0.02	-51.84
N#CCCS(=O)(=O)[N-]C(=O)C1CC1C1CCC[NH2+]C1	REAL250004998602	0	38	0.0	-69.26	321.61	1.85	-67.41
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998603	0	30	0.0	-64.99	268.22	-1.67	-66.66
N#CCCS(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250004998604	0	30	0.0	-82.61	286.57	-1.88	-84.49
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250004998605	0	33	0.0	-41.62	297.29	-1.00	-42.62
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004998606	0	32	0.0	-55.41	277.69	-0.98	-56.39
CN1N=C2CC[NH2+]CC2=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998607	0	35	0.0	-56.54	305.35	0.12	-56.42
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004998608	0	32	0.0	-67.55	276.90	0.10	-67.45
N#CCCS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004998609	0	32	0.0	-65.82	283.05	-2.89	-68.71
CC1(C(=O)[N-]S(=O)(=O)CCC#N)CC([NH3+])CCO1	REAL250004998610	0	35	0.0	-57.12	295.81	-2.28	-59.40
N#CCCS(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250004998611	0	35	0.0	-57.63	291.50	-0.01	-57.64
N#CCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004998612	0	32	0.0	-65.52	275.85	0.42	-65.10
N#CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250004998613	0	35	0.0	-53.07	292.76	0.64	-52.43
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004998614	0	32	0.0	-66.58	286.07	-0.44	-67.02
CC1(C)C[NH2+]CCC1CC(=O)[N-]S(=O)(=O)CCC#N	REAL250004998615	0	40	0.0	-60.24	314.46	1.22	-59.02
N#CCCS(=O)(=O)[N-]C(=O)C12C3C4C1C1C2C3C41C[NH3+]	REAL250004998616	0	35	0.0	-87.67	305.61	1.14	-86.53
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250004998617	0	33	0.0	-43.89	281.44	-1.90	-45.79
N#CCCS(=O)(=O)[N-]C(=O)C[C@@H]1CC2=CC=CC=C2N1	REAL250004998618	0	34	-1.0	-44.13	306.64	1.91	-42.22
COC1=CC(C(=O)[N-]S(=O)(=O)CCC#N)=CC=C1C[NH3+]	REAL250004998619	0	35	0.0	-76.60	315.69	-0.63	-77.23
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)CCC#N)O1	REAL250004998620	0	35	0.0	-61.68	296.78	-0.27	-61.95
N#CCCS(=O)(=O)[N-]C(=O)C1(C(F)F)CC[NH2+]CC1	REAL250004998621	0	34	0.0	-58.98	293.11	0.48	-58.50
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=NC=CN2C1	REAL250004998622	0	35	0.0	-51.02	304.36	0.28	-50.74
N#CCCS(=O)(=O)[N-]C(=O)C1CNCC2=NC=CN2C1	REAL250004998622	1	34	-1.0	-42.39	301.62	-0.88	-43.27
N#CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250004998623	0	28	-1.0	-50.51	270.10	-2.18	-52.69
N#CCCS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250004998623	1	29	0.0	-67.36	273.57	-0.67	-68.03
N#CCCS(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250004998624	0	35	0.0	-64.59	298.98	-0.01	-64.60
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998625	0	34	0.0	-51.20	286.93	0.05	-51.15
CC1(C)COC(C(=O)[N-]S(=O)(=O)CCC#N)C[NH2+]1	REAL250004998626	0	35	0.0	-56.93	298.21	-0.38	-57.31
CC1(C)COC(C(=O)[N-]S(=O)(=O)CCC#N)CN1	REAL250004998626	1	34	-1.0	-47.82	295.50	-1.59	-49.41
N#CCCS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004998627	0	34	0.0	-62.85	291.74	-0.73	-63.58
N#CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004998628	0	32	0.0	-52.42	276.97	0.04	-52.38
N#CCCS(=O)(=O)[N-]C(=O)[C@@]1(C[NH3+])C[C@@H]1C(F)(F)F	REAL250004998629	0	31	0.0	-49.91	288.09	-0.19	-50.10
N#CCCS(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250004998630	0	35	0.0	-66.87	286.44	0.81	-66.06
N#CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004998631	0	32	0.0	-52.55	281.56	0.12	-52.43
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=NC2=C1C[NH2+]CC2	REAL250004998632	0	34	0.0	-51.61	297.60	0.12	-51.49
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998633	0	37	0.0	-59.24	306.35	0.60	-58.64
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004998634	0	31	0.0	-74.15	280.45	-1.12	-75.27
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004998635	0	31	0.0	-66.28	281.81	-1.07	-67.35
N#CCCS(=O)(=O)[N-]C(=O)C1C[NH2+]C2(CCC2)CO1	REAL250004998636	0	36	0.0	-57.11	307.24	0.17	-56.94
N#CCCS(=O)(=O)[N-]C(=O)C1CNC2(CCC2)CO1	REAL250004998636	1	35	-1.0	-47.83	303.34	-1.01	-48.84
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(F)=C1C[NH3+]	REAL250004998637	0	31	0.0	-36.79	284.62	0.08	-36.71
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC2(C[NH2+]1)OCCO2	REAL250004998638	0	34	0.0	-39.48	299.31	-2.08	-41.56
N#CCCS(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250004998639	0	35	0.0	-49.92	291.73	-0.18	-50.10
N#CCCS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H]1C1=CC=CC=C1	REAL250004998640	0	34	-1.0	-44.67	308.94	0.98	-43.69
N#CCCS(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250004998641	0	34	-1.0	-42.97	292.90	-2.43	-45.40
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250004998641	1	35	0.0	-45.10	295.67	-1.88	-46.98
N#CCCS(=O)(=O)[N-]C(=O)C1CCN(CC[NH3+])CC1	REAL250004998642	0	39	0.0	-77.21	323.87	-2.44	-79.65
N#CCCS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250004998643	0	27	-1.0	-39.32	263.05	-1.79	-41.11
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998644	0	31	-1.0	-42.88	274.94	-2.76	-45.64
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CCC#N	REAL250004998644	1	32	0.0	-38.45	278.14	-1.44	-39.89
N#CCCS(=O)(=O)[N-]C(=O)C12CCC(C[NH3+])(C1)OC2	REAL250004998645	0	36	0.0	-74.08	308.70	-1.97	-76.05
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004998646	0	32	0.0	-39.46	273.54	0.21	-39.25
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998647	0	35	0.0	-41.87	302.85	-1.09	-42.96
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CCC#N)C1	REAL250004998648	0	35	0.0	-40.31	306.31	-0.94	-41.25
N#CCCS(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250004998649	0	34	-1.0	-41.89	296.90	0.03	-41.86
N#CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250004998649	1	35	0.0	-46.73	294.37	0.57	-46.16
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250004998650	0	31	0.0	-78.03	292.19	-2.08	-80.11
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998651	0	39	-1.0	-51.02	318.95	-1.24	-52.26
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998651	1	40	0.0	-50.01	319.38	-0.69	-50.70
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998652	0	39	-1.0	-54.74	317.45	-1.25	-55.99
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998652	1	40	0.0	-50.25	319.10	-0.69	-50.94
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998653	0	40	0.0	-46.34	320.48	-0.60	-46.94
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998654	0	38	0.0	-44.96	306.03	-0.02	-44.98
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998655	0	40	0.0	-45.86	320.47	-0.60	-46.46
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998656	0	41	0.0	-42.38	322.90	0.61	-41.77
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)[C@H]2C[C@H]21	REAL250004998657	0	39	0.0	-78.50	317.16	-0.48	-78.98
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCC1	REAL250004998658	0	41	0.0	-54.10	319.91	0.49	-53.61
O=C([N-]S(=O)(=O)CC1CCCO1)C12CCC1CC[NH2+]2	REAL250004998659	0	39	0.0	-53.64	310.40	0.26	-53.38
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C(N)=N1	REAL250004998660	0	34	-1.0	-58.46	297.92	-1.23	-59.69
O=C([N-]S(=O)(=O)CC1CCCO1)C12CC(C1)C[NH2+]2	REAL250004998661	0	36	0.0	-54.05	296.59	-0.63	-54.68
O=C([N-]S(=O)(=O)CC1CCCO1)C12CCC(C[NH2+]1)C2	REAL250004998662	0	39	0.0	-50.28	311.24	0.01	-50.27
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998663	0	37	-1.0	-50.73	314.55	-1.17	-51.90
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998663	1	38	0.0	-50.00	315.69	-0.87	-50.87
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998664	0	43	0.0	-46.34	341.97	0.18	-46.16
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998665	0	43	0.0	-45.84	341.97	0.18	-45.66
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998666	0	41	0.0	-64.72	328.56	0.77	-63.95
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998667	0	38	0.0	-61.19	302.14	-0.53	-61.72
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CCC[NH2+]CC1	REAL250004998668	0	39	0.0	-78.99	310.65	0.65	-78.34
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998669	0	37	0.0	-72.99	298.54	-1.58	-74.57
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998670	0	43	0.0	-55.53	328.72	-0.80	-56.33
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998671	0	41	0.0	-63.36	322.07	-0.19	-63.55
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004998672	0	35	0.0	-53.19	293.01	-1.71	-54.90
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998673	0	37	0.0	-45.43	296.92	-1.64	-47.07
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998674	0	36	0.0	-85.28	300.68	-1.14	-86.42
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998675	0	38	0.0	-50.50	308.14	-0.89	-51.39
CC(C)C(C(=O)[N-]S(=O)(=O)CC1CCCO1)C(C)[NH3+]	REAL250004998676	0	43	0.0	-47.68	327.70	-0.33	-48.01
N#CCCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998677	0	37	-1.0	-55.83	320.64	-1.24	-57.07
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998677	1	38	0.0	-55.37	323.73	-0.91	-56.28
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998678	0	41	0.0	-78.54	320.41	-0.70	-79.24
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC[NH2+]1	REAL250004998679	0	41	0.0	-51.15	320.34	0.95	-50.20
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998680	0	38	0.0	-64.59	310.74	-0.01	-64.60
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=CO1	REAL250004998681	0	35	0.0	-82.83	305.62	-1.80	-84.63
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=CO1	REAL250004998681	1	34	-1.0	-58.59	302.16	-2.22	-60.81
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998682	0	34	-1.0	-53.99	292.78	-1.73	-55.72
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998683	0	38	0.0	-61.45	309.66	-2.27	-63.72
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004998684	0	38	0.0	-66.40	312.04	-0.93	-67.33
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3CCCO3)(C1)C2	REAL250004998685	0	39	0.0	-89.47	321.79	-0.43	-89.90
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998686	0	41	0.0	-63.15	328.10	0.45	-62.70
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998687	0	38	0.0	-76.27	310.91	-1.00	-77.27
O=C([N-]S(=O)(=O)CC1CCCO1)C(F)C1CC[NH2+]C1	REAL250004998688	0	38	0.0	-55.23	308.64	-0.27	-55.50
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998689	0	39	0.0	-58.49	319.34	-2.93	-61.42
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998690	0	40	-1.0	-52.29	334.83	-2.50	-54.79
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998691	0	38	0.0	-43.04	301.50	-0.97	-44.01
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998692	0	41	0.0	-73.32	325.59	-0.68	-74.00
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998693	0	41	0.0	-50.62	315.29	-0.85	-51.47
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998694	0	41	0.0	-62.15	319.07	-0.90	-63.05
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998695	0	41	0.0	-74.35	326.55	-0.63	-74.98
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)CC[NH2+]1	REAL250004998696	0	41	0.0	-68.16	326.34	0.33	-67.83
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998697	0	35	0.0	-61.58	290.30	-1.75	-63.33
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998698	0	39	0.0	-68.18	312.18	-1.59	-69.77
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004998699	0	36	0.0	-47.73	295.66	-0.12	-47.85
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998700	0	36	0.0	-50.80	292.60	-1.83	-52.63
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998701	0	34	-1.0	-52.67	306.88	-1.43	-54.10
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998702	0	41	0.0	-57.83	338.46	1.30	-56.53
NCC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)N=CO1	REAL250004998703	0	33	-1.0	-56.39	292.75	-5.75	-62.14
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)N=CO1	REAL250004998703	1	34	0.0	-60.18	296.23	-5.35	-65.53
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1(F)F	REAL250004998704	0	35	0.0	-63.10	301.23	-1.49	-64.59
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004998705	0	36	0.0	-46.66	290.62	-0.51	-47.17
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998706	0	41	0.0	-59.08	326.17	0.36	-58.72
O=C([N-]S(=O)(=O)CC1CCCO1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004998707	0	39	0.0	-38.80	302.10	0.91	-37.89
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004998708	0	39	0.0	-64.37	304.79	-0.11	-64.48
O=C([N-]S(=O)(=O)CC1CCCO1)[C@]12C[C@H]1CCC[NH2+]2	REAL250004998709	0	39	0.0	-52.92	311.68	0.65	-52.27
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCC[NH2+]1	REAL250004998710	0	35	0.0	-46.22	286.07	-0.91	-47.13
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC[NH2+]CC1	REAL250004998711	0	38	0.0	-70.89	304.47	-0.21	-71.10
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004998712	0	34	-1.0	-60.53	296.66	-0.07	-60.60
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=C1	REAL250004998713	0	34	-1.0	-61.16	296.53	-0.05	-61.21
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998714	0	34	0.0	-71.01	284.86	-2.19	-73.20
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=C1	REAL250004998715	0	38	0.0	-92.57	322.38	0.10	-92.47
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCC[NH2+]C1	REAL250004998716	0	38	0.0	-66.26	304.87	-0.34	-66.60
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998717	0	36	-1.0	-54.79	293.14	-1.92	-56.71
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998717	1	37	0.0	-49.67	296.18	-1.60	-51.27
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998718	0	39	-1.0	-51.02	318.94	-1.23	-52.25
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998718	1	40	0.0	-48.51	320.03	-0.94	-49.45
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998719	0	37	0.0	-76.60	306.36	-1.40	-78.00
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998720	0	34	-1.0	-55.58	293.54	-6.37	-61.95
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998721	0	33	-1.0	-50.64	280.25	-2.51	-53.15
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998721	1	34	0.0	-48.74	281.38	-2.21	-50.95
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998722	0	34	-1.0	-55.79	291.33	0.24	-55.55
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998723	0	43	0.0	-45.64	337.99	0.81	-44.83
N[C@H](C(=O)[N-]S(=O)(=O)CC1CCCO1)C1=CC=CC=C1	REAL250004998724	0	37	-1.0	-55.92	316.26	-0.29	-56.21
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998725	0	43	0.0	-81.09	349.36	0.16	-80.93
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998726	0	39	-1.0	-54.66	308.91	-1.11	-55.77
NC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCC1	REAL250004998727	0	37	-1.0	-53.68	301.88	-1.46	-55.14
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCC1	REAL250004998727	1	38	0.0	-56.87	305.80	-1.26	-58.13
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004998728	0	38	0.0	-82.08	322.38	0.10	-81.98
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998729	0	40	0.0	-78.60	327.86	-0.62	-79.22
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=C1N	REAL250004998730	0	37	-1.0	-61.08	314.42	0.70	-60.38
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=CC=C1N	REAL250004998731	0	37	-1.0	-62.15	314.31	0.72	-61.43
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CCCO2)C=C1	REAL250004998732	0	37	-1.0	-56.20	319.03	0.54	-55.66
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004998733	0	37	-1.0	-56.26	319.04	0.51	-55.75
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998734	0	41	0.0	-68.74	322.14	0.50	-68.24
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998735	0	34	0.0	-60.29	285.10	-1.11	-61.40
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004998736	0	36	0.0	-43.47	295.55	-0.18	-43.65
CC(N)(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004998737	0	37	-1.0	-55.11	305.07	-1.00	-56.11
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004998737	1	38	0.0	-53.26	307.37	-0.65	-53.91
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998738	0	34	0.0	-47.08	280.51	-2.16	-49.24
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998739	0	39	-1.0	-52.54	317.12	-1.12	-53.66
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998739	1	40	0.0	-52.88	318.05	-0.87	-53.75
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC[NH2+]C1	REAL250004998740	0	35	0.0	-62.62	286.59	-1.00	-63.62
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998741	0	35	0.0	-70.57	300.78	-5.12	-75.69
NCC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998741	1	34	-1.0	-51.19	297.48	-5.53	-56.72
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998742	0	40	0.0	-68.20	317.86	-2.35	-70.55
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998743	0	38	0.0	-45.81	316.91	0.73	-45.08
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004998744	0	41	0.0	-63.97	318.56	-0.74	-64.71
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998745	0	38	0.0	-56.86	316.78	0.46	-56.40
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998746	0	37	-1.0	-51.50	316.83	0.96	-50.54
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998747	0	37	0.0	-44.00	302.40	-0.30	-44.30
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998748	0	40	0.0	-56.98	323.95	0.28	-56.70
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998749	0	35	0.0	-43.90	295.23	-0.11	-44.01
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1CCCC[NH2+]1	REAL250004998750	0	38	0.0	-44.68	304.97	-0.07	-44.75
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998751	0	37	-1.0	-51.43	324.99	-1.29	-52.72
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998751	1	38	0.0	-51.96	326.12	-0.97	-52.93
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998752	0	34	0.0	-46.27	280.44	-1.14	-47.41
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998753	0	36	-1.0	-54.91	293.54	-1.91	-56.82
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998753	1	37	0.0	-48.75	297.50	-1.25	-50.00
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1CCC[NH2+]1	REAL250004998754	0	35	0.0	-47.25	286.73	-0.82	-48.07
N[C@@H](C(=O)[N-]S(=O)(=O)CC1CCCO1)C1=CC=CC=C1	REAL250004998755	0	37	-1.0	-53.45	316.29	-0.30	-53.75
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1CCCC[NH2+]1	REAL250004998756	0	38	0.0	-45.03	304.90	-0.01	-45.04
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998757	0	37	-1.0	-51.55	324.98	-1.28	-52.83
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998757	1	38	0.0	-52.26	326.11	-0.97	-53.23
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998758	0	36	-1.0	-54.09	294.40	-1.58	-55.67
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998758	1	37	0.0	-49.65	296.20	-1.61	-51.26
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998759	0	39	-1.0	-54.21	312.40	-0.94	-55.15
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998759	1	40	0.0	-49.30	315.51	-0.63	-49.93
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004998760	0	36	0.0	-75.73	298.47	-0.15	-75.88
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998761	0	38	0.0	-44.45	305.75	0.04	-44.41
O=C([N-]S(=O)(=O)CC1CCCO1)C1C[NH2+]CCO1	REAL250004998762	0	36	0.0	-69.70	297.06	-1.64	-71.34
O=C([N-]S(=O)(=O)CC1CCCO1)C1CNCCO1	REAL250004998762	1	35	-1.0	-57.31	293.88	-2.99	-60.30
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998763	0	34	0.0	-45.91	285.23	-0.81	-46.72
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998764	0	35	0.0	-69.97	290.78	-2.07	-72.04
CCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998765	0	36	-1.0	-50.81	301.74	-1.73	-52.54
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998765	1	37	0.0	-49.22	302.88	-1.43	-50.65
O=C([N-]S(=O)(=O)CC1CCCO1)C1CSCN1	REAL250004998766	0	32	-1.0	-52.82	285.30	-2.27	-55.09
O=C([N-]S(=O)(=O)CC1CCCO1)C1CSC[NH2+]1	REAL250004998766	1	33	0.0	-44.04	288.05	-1.05	-45.09
COCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998767	0	37	-1.0	-51.59	313.91	-3.44	-55.03
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998767	1	38	0.0	-51.50	315.05	-3.14	-54.64
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998768	0	34	0.0	-46.27	280.43	-1.14	-47.41
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998769	0	39	-1.0	-54.27	321.29	-0.98	-55.25
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998769	1	40	0.0	-49.24	324.37	-0.65	-49.89
NC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1=CC=CC=C1	REAL250004998770	0	37	-1.0	-53.46	316.27	-0.30	-53.76
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998771	0	41	0.0	-71.17	322.11	0.49	-70.68
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998772	0	34	0.0	-66.02	280.75	-2.30	-68.32
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC[NH2+]CC1	REAL250004998773	0	41	0.0	-58.59	318.72	0.04	-58.55
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC[NH2+]C1	REAL250004998774	0	41	0.0	-48.13	318.13	0.41	-47.72
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC[NH2+]C1	REAL250004998775	0	38	0.0	-59.06	305.16	-0.61	-59.67
CCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC[NH2+]C1	REAL250004998776	0	41	0.0	-59.96	319.05	0.71	-59.25
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998777	0	34	0.0	-47.08	280.52	-2.16	-49.24
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998778	0	34	0.0	-46.63	280.52	-2.16	-48.79
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004998779	0	41	0.0	-82.89	325.43	-0.52	-83.41
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004998780	0	41	0.0	-64.94	318.53	-0.74	-65.68
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998781	0	40	0.0	-45.62	315.62	-0.84	-46.46
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=N1	REAL250004998782	0	33	-1.0	-57.61	291.51	-0.97	-58.58
NC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004998783	0	34	-1.0	-52.93	285.69	-2.07	-55.00
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004998783	1	35	0.0	-56.87	287.11	-1.81	-58.68
O=C([N-]S(=O)(=O)CC1CCCO1)C1COCCN1	REAL250004998784	0	35	-1.0	-52.30	293.14	-3.85	-56.15
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC[NH2+]1	REAL250004998785	0	38	0.0	-51.06	304.90	-0.20	-51.26
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998786	0	39	0.0	-44.15	313.48	-1.62	-45.77
O=C(CC1COCCN1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998786	1	38	-1.0	-56.20	312.92	-2.72	-58.92
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1COCCN1	REAL250004998787	0	35	-1.0	-52.46	293.14	-3.84	-56.30
NC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)S1	REAL250004998788	0	30	-1.0	-57.90	282.96	-1.91	-59.81
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998789	0	35	0.0	-66.91	297.17	-2.63	-69.54
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998790	0	40	0.0	-67.66	318.96	-1.22	-68.88
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998791	0	37	0.0	-70.05	302.83	-1.46	-71.51
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCCCC[NH2+]1	REAL250004998792	0	41	0.0	-43.34	316.65	0.44	-42.90
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998793	0	37	0.0	-64.20	295.42	-1.90	-66.10
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004998794	0	35	0.0	-85.76	305.31	-1.80	-87.56
NCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004998794	1	34	-1.0	-59.53	301.85	-2.20	-61.73
O=C([N-]S(=O)(=O)CC1CCCO1)C12CCC(CC1)[NH2+]2	REAL250004998795	0	39	0.0	-51.67	311.53	-0.14	-51.81
O=C([N-]S(=O)(=O)CC1CCCO1)C1(F)CC[NH2+]C1	REAL250004998796	0	35	0.0	-60.11	292.26	-1.08	-61.19
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998797	0	40	0.0	-66.18	317.93	-2.79	-68.97
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998798	0	33	-1.0	-54.20	278.30	-2.54	-56.74
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998798	1	34	0.0	-48.51	281.38	-2.20	-50.71
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004998799	0	38	0.0	-44.61	306.28	-0.42	-45.03
COCC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998800	0	34	-1.0	-52.10	292.70	-4.21	-56.31
O=C([N-]S(=O)(=O)CC1CCCO1)C1C[NH2+]CC12CC2	REAL250004998801	0	39	0.0	-64.33	316.94	0.04	-64.29
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998802	0	33	-1.0	-48.46	292.59	-2.24	-50.70
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998803	0	40	0.0	-73.79	309.81	-1.06	-74.85
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC12CC[NH2+]C2	REAL250004998804	0	39	0.0	-64.85	318.41	0.38	-64.47
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)C[NH2+]C1	REAL250004998805	0	35	0.0	-59.85	288.66	-1.40	-61.25
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998806	0	35	0.0	-70.46	291.91	-2.84	-73.30
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998807	0	33	0.0	-47.95	290.98	-0.32	-48.27
C#CCNCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998807	1	32	-1.0	-54.37	288.00	-1.68	-56.05
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998808	0	34	-1.0	-53.88	296.83	-1.09	-54.97
CN1N=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=C1N	REAL250004998809	0	34	-1.0	-64.13	300.03	-1.61	-65.74
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998810	0	37	-1.0	-59.07	312.67	0.55	-58.52
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998811	0	42	0.0	-66.81	336.24	-1.23	-68.04
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998812	0	42	-1.0	-54.66	335.52	-0.60	-55.26
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998812	1	43	0.0	-48.52	338.26	-0.28	-48.80
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998813	0	40	0.0	-45.16	324.52	0.63	-44.53
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004998814	0	38	0.0	-53.81	303.60	-0.11	-53.92
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998815	0	37	0.0	-44.62	302.11	-0.30	-44.92
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998816	0	40	0.0	-44.25	323.61	0.46	-43.79
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998817	0	38	0.0	-42.75	313.87	0.41	-42.34
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998818	0	39	0.0	-74.43	316.40	-0.94	-75.37
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998819	0	41	0.0	-62.07	321.35	0.23	-61.84
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998820	0	38	0.0	-69.46	305.88	-0.20	-69.66
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1C[NH2+]CCO1	REAL250004998821	0	36	0.0	-69.27	296.88	-1.48	-70.75
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1CNCCO1	REAL250004998821	1	35	-1.0	-56.94	293.85	-3.02	-59.96
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=N1	REAL250004998822	0	33	-1.0	-61.92	292.57	-1.08	-63.00
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004998823	0	38	0.0	-48.84	305.34	-1.06	-49.90
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)C[NH2+]CCO1	REAL250004998824	0	39	0.0	-50.03	310.51	-1.74	-51.77
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CNCCO1	REAL250004998824	1	38	-1.0	-56.19	309.42	-3.04	-59.23
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998825	0	37	-1.0	-50.85	312.37	-1.00	-51.85
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998825	1	38	0.0	-47.70	314.49	-0.71	-48.41
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998826	0	41	0.0	-70.82	328.31	0.58	-70.24
NC1=CN=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=N1	REAL250004998827	0	32	-1.0	-60.19	287.28	-2.95	-63.14
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998828	0	40	-1.0	-54.05	334.10	-0.42	-54.47
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998828	1	41	0.0	-49.03	337.19	-0.09	-49.12
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1C[NH2+]CCO1	REAL250004998829	0	36	0.0	-69.57	296.52	-1.50	-71.07
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1CNCCO1	REAL250004998829	1	35	-1.0	-57.17	293.88	-2.98	-60.15
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998830	0	43	0.0	-44.70	329.02	-0.36	-45.06
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCC1	REAL250004998831	0	41	0.0	-60.50	318.65	0.14	-60.36
NC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CCC1	REAL250004998832	0	37	-1.0	-51.40	306.54	-1.23	-52.63
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CCC1	REAL250004998832	1	38	0.0	-49.59	309.28	-0.87	-50.46
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998833	0	37	0.0	-61.09	302.50	-0.42	-61.51
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998834	0	37	-1.0	-54.35	315.66	0.62	-53.73
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998835	0	37	0.0	-45.78	299.24	-0.46	-46.24
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998836	0	35	0.0	-69.37	289.11	-1.81	-71.18
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCC[NH2+]1	REAL250004998837	0	41	0.0	-53.41	317.19	0.58	-52.83
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998838	0	37	0.0	-67.21	297.04	-1.67	-68.88
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)N=C1	REAL250004998839	0	33	-1.0	-63.60	292.42	-1.94	-65.54
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998840	0	38	0.0	-47.15	313.83	0.13	-47.02
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCC[NH2+]CC1	REAL250004998841	0	41	0.0	-75.20	315.70	0.27	-74.93
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998842	0	41	0.0	-45.22	326.29	0.47	-44.75
O=C([N-]S(=O)(=O)CC1CCCO1)C1CCCC[NH2+]C1	REAL250004998843	0	41	0.0	-59.82	315.47	0.35	-59.47
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=CC=N1	REAL250004998844	0	37	0.0	-73.65	317.72	-1.74	-75.39
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=CC=N1	REAL250004998844	1	36	-1.0	-54.93	314.25	-2.13	-57.06
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998845	0	40	0.0	-71.47	328.10	0.48	-70.99
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CCCO2)N=C1	REAL250004998846	0	36	-1.0	-62.17	312.52	-1.09	-63.26
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004998847	0	37	-1.0	-60.61	316.56	0.86	-59.75
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998848	0	42	-1.0	-54.43	338.85	-0.46	-54.89
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998848	1	43	0.0	-49.42	341.94	-0.13	-49.55
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998849	0	41	0.0	-68.44	326.36	-0.62	-69.06
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998850	0	43	0.0	-44.28	329.03	-0.37	-44.65
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1CSCN1	REAL250004998851	0	32	-1.0	-52.12	285.50	-2.44	-54.56
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1CSC[NH2+]1	REAL250004998851	1	33	0.0	-45.16	287.31	-0.95	-46.11
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998852	0	38	0.0	-48.17	301.88	-0.26	-48.43
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998853	0	34	-1.0	-55.14	293.56	-6.38	-61.52
CC1CCC(N)(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998854	0	40	-1.0	-54.13	322.50	-0.84	-54.97
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998854	1	41	0.0	-56.90	325.67	-0.61	-57.51
NC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CCOC1	REAL250004998855	0	38	-1.0	-54.07	312.70	-3.08	-57.15
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CCOC1	REAL250004998855	1	39	0.0	-55.84	309.39	-2.61	-58.45
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998856	0	43	0.0	-45.43	333.63	-0.21	-45.64
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998857	0	36	-1.0	-50.86	313.81	-2.47	-53.33
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998858	0	36	0.0	-43.01	292.63	-3.60	-46.61
O=C([N-]S(=O)(=O)CC1CCCO1)C1C2NCCOC21	REAL250004998859	0	36	-1.0	-54.32	300.98	-3.20	-57.52
O=C([N-]S(=O)(=O)CC1CCCO1)C1C2[NH2+]CCOC21	REAL250004998859	1	37	0.0	-62.49	304.37	-1.88	-64.37
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998860	0	38	0.0	-44.67	313.42	-3.03	-47.70
O=C([N-]S(=O)(=O)CC1CCCO1)C1C2CCC[NH2+]C21	REAL250004998861	0	39	0.0	-64.62	312.83	0.49	-64.13
NC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004998862	0	34	-1.0	-51.19	287.35	-1.56	-52.75
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004998862	1	35	0.0	-48.86	292.07	-1.31	-50.17
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998863	0	40	-1.0	-56.33	317.37	-0.87	-57.20
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998863	1	41	0.0	-58.03	319.43	-0.53	-58.56
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998864	0	41	0.0	-58.94	319.82	-0.16	-59.10
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004998865	0	37	0.0	-81.01	317.40	-1.72	-82.73
COC1CC(N)(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998866	0	38	-1.0	-58.48	317.74	-3.09	-61.57
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998866	1	39	0.0	-53.71	320.56	-2.87	-56.58
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998867	0	39	0.0	-80.81	317.69	-1.97	-82.78
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998868	0	37	0.0	-72.70	302.03	-1.67	-74.37
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998869	0	41	0.0	-64.16	328.77	0.85	-63.31
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998870	0	34	0.0	-46.29	280.44	-1.14	-47.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004998871	0	35	0.0	-54.70	291.70	-0.34	-55.04
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998872	0	39	-1.0	-54.32	321.30	-0.99	-55.31
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998872	1	40	0.0	-48.88	324.38	-0.65	-49.53
NC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=CC=N1	REAL250004998873	0	33	-1.0	-56.24	291.90	-0.96	-57.20
N[C@]1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC[C@H](O)C1	REAL250004998874	0	38	-1.0	-54.78	312.67	-5.04	-59.82
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC[C@H](O)C1	REAL250004998874	1	39	0.0	-55.49	314.88	-4.54	-60.03
CC1(C(N)C(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004998875	0	37	-1.0	-50.75	303.14	-0.87	-51.62
O=C([N-]S(=O)(=O)CC1CCCO1)C12COC(C[NH2+]1)C2	REAL250004998876	0	37	0.0	-50.90	302.13	-2.38	-53.28
O=C([N-]S(=O)(=O)CC1CCCO1)C12COC(CN1)C2	REAL250004998876	1	36	-1.0	-52.83	300.57	-3.70	-56.53
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998877	0	38	0.0	-71.67	306.62	-1.36	-73.03
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC[NH2+]C1	REAL250004998878	0	33	0.0	-71.53	280.60	-1.08	-72.61
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CCC[NH2+]C1	REAL250004998879	0	36	0.0	-71.10	295.78	-0.17	-71.27
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998880	0	34	-1.0	-50.39	293.52	-1.98	-52.37
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998880	1	35	0.0	-48.44	294.61	-1.66	-50.10
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998881	0	34	-1.0	-52.87	287.50	-5.46	-58.33
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998882	0	34	-1.0	-52.87	287.50	-5.46	-58.33
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1CCC[NH2+]C1	REAL250004998883	0	38	0.0	-62.44	304.48	-0.24	-62.68
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998884	0	39	0.0	-74.31	322.78	-0.73	-75.04
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=CO1	REAL250004998885	0	35	0.0	-56.31	301.72	-1.91	-58.22
NCC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C=CO1	REAL250004998885	1	34	-1.0	-59.33	298.25	-2.32	-61.65
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998886	0	41	0.0	-53.33	318.99	0.33	-53.00
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998887	0	38	-1.0	-53.22	317.51	-3.10	-56.32
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998887	1	39	0.0	-53.75	320.66	-2.88	-56.63
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998888	0	41	0.0	-47.38	315.51	0.37	-47.01
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998889	0	41	0.0	-67.04	325.71	0.26	-66.78
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998890	0	35	0.0	-79.67	307.89	-1.61	-81.28
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004998891	0	38	0.0	-44.61	306.28	-0.41	-45.02
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250004998892	0	38	0.0	-45.38	310.45	-0.62	-46.00
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998893	0	38	0.0	-45.76	312.83	-0.08	-45.84
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C[NH2+]1	REAL250004998894	0	41	0.0	-47.10	319.24	0.61	-46.49
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCCO2)OC=C1	REAL250004998895	0	35	0.0	-53.44	300.05	-1.97	-55.41
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCCO2)[NH2+]C1	REAL250004998896	0	41	0.0	-44.31	326.27	0.43	-43.88
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998897	0	39	-1.0	-52.58	309.88	-1.31	-53.89
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998897	1	40	0.0	-53.50	311.05	-1.02	-54.52
O=C([N-]S(=O)(=O)CC1CCCO1)C1(CF)CC[NH2+]C1	REAL250004998898	0	38	0.0	-60.51	309.78	-0.29	-60.80
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)[NH2+]C1	REAL250004998899	0	41	0.0	-49.07	318.71	0.20	-48.87
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998900	0	38	0.0	-72.48	318.11	-2.79	-75.27
O=C([N-]S(=O)(=O)CC1CCCO1)C1[NH2+]CCC12CC2	REAL250004998901	0	39	0.0	-47.67	314.87	0.51	-47.16
NC1=CN(CC(=O)[N-]S(=O)(=O)CC2CCCO2)N=C1	REAL250004998902	0	34	-1.0	-59.83	299.78	-2.05	-61.88
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998903	0	39	0.0	-73.12	322.67	-0.79	-73.91
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998904	0	38	0.0	-72.32	313.80	-0.98	-73.30
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998905	0	41	0.0	-77.76	332.62	-0.21	-77.97
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998906	0	38	0.0	-79.07	310.95	-1.05	-80.12
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004998907	0	38	0.0	-60.23	305.69	-1.35	-61.58
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998908	0	36	-1.0	-49.08	311.33	-2.39	-51.47
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998908	1	37	0.0	-42.59	314.53	-2.06	-44.65
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)[NH2+]1	REAL250004998909	0	41	0.0	-42.33	326.00	0.64	-41.69
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998910	0	40	0.0	-68.84	321.29	-0.64	-69.48
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CCCO2)CC1	REAL250004998911	0	38	0.0	-69.24	311.77	-0.74	-69.98
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998912	0	37	0.0	-57.90	306.79	-0.26	-58.16
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998913	0	41	0.0	-73.32	325.59	-0.68	-74.00
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998914	0	37	-1.0	-53.40	310.72	-3.32	-56.72
CC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC[NH2+]C1	REAL250004998915	0	41	0.0	-59.80	324.74	0.30	-59.50
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998916	0	41	0.0	-45.41	326.86	0.32	-45.09
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998917	0	41	0.0	-45.30	327.39	0.18	-45.12
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCCO1	REAL250004998918	0	39	0.0	-54.43	313.84	-2.36	-56.79
NC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC=CC1	REAL250004998919	0	35	-1.0	-53.28	294.18	-1.58	-54.86
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC=CC1	REAL250004998919	1	36	0.0	-55.12	297.75	-1.33	-56.45
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998920	0	34	0.0	-71.17	291.33	-2.14	-73.31
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998921	0	43	0.0	-60.86	334.05	0.13	-60.73
NC(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CCCC1	REAL250004998922	0	40	-1.0	-51.91	319.71	-0.57	-52.48
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CCCC1	REAL250004998922	1	41	0.0	-52.55	320.06	-0.15	-52.70
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CC2CCCO2)=N1	REAL250004998923	0	34	-1.0	-63.17	297.83	-2.24	-65.41
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC[C@@H]([NH3+])C1	REAL250004998924	0	41	0.0	-70.77	325.85	-0.86	-71.63
CCOCCC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998925	0	40	-1.0	-55.21	333.82	-2.50	-57.71
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998925	1	41	0.0	-51.49	336.90	-2.17	-53.66
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998926	0	41	0.0	-46.18	326.76	0.25	-45.93
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)CO1	REAL250004998927	0	39	0.0	-74.11	319.27	-2.93	-77.04
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998928	0	38	0.0	-57.36	319.59	0.30	-57.06
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998929	0	41	0.0	-71.08	322.62	0.32	-70.76
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998930	0	42	-1.0	-50.85	333.16	-0.27	-51.12
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998930	1	43	0.0	-46.92	330.75	-0.19	-47.11
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998931	0	41	0.0	-73.26	325.06	-0.54	-73.80
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998932	0	40	-1.0	-56.61	328.70	0.10	-56.51
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004998933	0	37	0.0	-87.80	318.30	-1.80	-89.60
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998934	0	31	-1.0	-55.64	273.06	-2.00	-57.64
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=NO1	REAL250004998935	0	33	-1.0	-58.25	296.34	-2.98	-61.23
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=NO1	REAL250004998935	1	34	0.0	-87.93	299.81	-2.57	-90.50
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998936	0	38	0.0	-64.63	307.22	-1.26	-65.89
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998937	0	37	-1.0	-52.02	316.07	-1.18	-53.20
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCCO3)C[C@@H]12	REAL250004998938	0	36	0.0	-72.77	302.49	-1.18	-73.95
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998939	0	31	-1.0	-57.17	272.36	-2.00	-59.17
NOCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998940	0	34	-1.0	-55.41	294.60	-2.15	-57.56
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998941	0	43	0.0	-45.86	337.64	-0.08	-45.94
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004998942	0	39	0.0	-52.20	311.16	-0.98	-53.18
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)O1	REAL250004998942	1	38	-1.0	-52.00	307.71	-2.33	-54.33
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004998943	0	35	0.0	-74.09	304.06	-3.67	-77.76
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=NN1	REAL250004998943	1	35	0.0	-90.57	303.96	-3.68	-94.25
NCC1=NNC(C(=O)[N-]S(=O)(=O)CC2CCCO2)=C1	REAL250004998943	1	34	-1.0	-53.20	300.60	-4.08	-57.28
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998944	0	41	0.0	-42.52	322.41	0.77	-41.75
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998945	0	34	-1.0	-51.87	292.70	-4.21	-56.08
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998946	0	40	0.0	-44.33	312.72	-0.75	-45.08
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998947	0	40	0.0	-44.74	313.12	-0.75	-45.49
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998948	0	41	0.0	-41.94	322.91	0.60	-41.34
CC12CC(C(=O)[N-]S(=O)(=O)CC3CCCO3)(C1)[NH2+]C2	REAL250004998949	0	39	0.0	-51.46	318.50	-0.22	-51.68
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998950	0	43	0.0	-46.32	337.62	-0.09	-46.41
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCCO1	REAL250004998951	0	41	0.0	-71.16	322.62	0.31	-70.85
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998952	0	34	-1.0	-57.64	288.51	-1.25	-58.89
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1CCCO1)C[NH2+]C2	REAL250004998953	0	39	0.0	-71.19	316.07	0.02	-71.17
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998954	0	39	0.0	-47.95	305.85	-2.88	-50.83
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998955	0	37	0.0	-46.24	298.98	-1.37	-47.61
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998956	0	37	0.0	-45.74	298.98	-1.37	-47.11
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998957	0	38	0.0	-58.98	305.88	-1.21	-60.19
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC3CCCO3)(C1)OC2	REAL250004998958	0	37	0.0	-79.25	308.47	-3.50	-82.75
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998959	0	37	-1.0	-52.12	323.67	-1.19	-53.31
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998960	0	30	-1.0	-47.27	266.10	-3.19	-50.46
CCOCC(N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998961	0	37	-1.0	-52.25	314.55	-3.24	-55.49
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998962	0	36	-1.0	-50.83	301.75	-1.74	-52.57
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998962	1	37	0.0	-48.93	302.88	-1.43	-50.36
CC1(CC(=O)[N-]S(=O)(=O)CC2CCCO2)CC[NH2+]C1	REAL250004998963	0	41	0.0	-59.14	320.46	0.11	-59.03
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998964	0	37	0.0	-73.93	306.51	-1.63	-75.56
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998965	0	38	0.0	-51.06	305.78	-0.89	-51.95
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998966	0	39	0.0	-61.77	312.67	-0.88	-62.65
O=C([N-]S(=O)(=O)CC1CCCO1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004998967	0	39	0.0	-76.56	312.23	0.25	-76.31
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)CO1	REAL250004998968	0	39	0.0	-74.67	318.07	-2.83	-77.50
O=C([N-]S(=O)(=O)CC1CCCO1)C1=CC[NH2+]CCC1	REAL250004998969	0	39	0.0	-74.69	310.59	0.50	-74.19
CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC([NH3+])C1	REAL250004998970	0	38	0.0	-71.22	309.48	-1.38	-72.60
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998971	0	39	0.0	-73.74	318.71	-0.37	-74.11
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998972	0	41	0.0	-59.25	321.77	-0.03	-59.28
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250004998973	0	41	0.0	-68.99	327.84	-0.83	-69.82
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC=CC1	REAL250004998974	0	39	0.0	-58.75	312.17	0.05	-58.70
O=C([N-]S(=O)(=O)CC1CCCO1)C1CC[NH2+]C12CC2	REAL250004998975	0	39	0.0	-60.82	316.85	0.05	-60.77
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998976	0	38	0.0	-80.82	313.40	-1.06	-81.88
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCCO2)C1	REAL250004998977	0	38	0.0	-74.08	316.23	-0.98	-75.06
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CCCO3)C[C@H]12	REAL250004998978	0	36	0.0	-81.65	300.73	-1.03	-82.68
O=C([N-]S(=O)(=O)CC1CCCO1)C1C=CC[NH2+]C1	REAL250004998979	0	36	0.0	-63.01	296.50	-0.50	-63.51
NC1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CC(F)(F)C1	REAL250004998980	0	34	-1.0	-49.30	295.54	-1.81	-51.11
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998981	0	38	-1.0	-52.23	309.70	-2.68	-54.91
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250004998981	1	39	0.0	-44.02	313.41	-1.50	-45.52
O=C([N-]S(=O)(=O)CC1CCCO1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004998982	0	39	0.0	-45.63	308.72	0.15	-45.48
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCCO2)C[NH2+]1	REAL250004998983	0	38	0.0	-62.83	306.90	-0.28	-63.11
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998984	0	33	0.0	-70.13	300.79	0.32	-69.81
CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998985	0	29	-1.0	-49.28	275.54	-0.82	-50.10
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998985	1	30	0.0	-50.49	278.85	-0.49	-50.98
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998986	0	32	-1.0	-49.55	296.17	0.01	-49.54
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998986	1	33	0.0	-48.05	297.30	0.32	-47.73
NOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998987	0	27	-1.0	-54.61	268.07	-0.19	-54.80
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998988	0	30	0.0	-47.11	279.48	0.85	-46.26
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2F)CC1	REAL250004998989	0	30	-1.0	-53.22	284.78	0.11	-53.11
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998990	0	33	0.0	-59.60	301.03	1.41	-58.19
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998991	0	33	0.0	-46.17	296.44	0.35	-45.82
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998992	0	29	-1.0	-49.22	275.54	-0.82	-50.04
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998992	1	30	0.0	-50.48	278.85	-0.49	-50.97
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998993	0	33	0.0	-45.93	296.36	1.37	-44.56
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998994	0	29	-1.0	-49.27	275.54	-0.82	-50.09
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998994	1	30	0.0	-49.72	278.85	-0.49	-50.21
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998995	0	33	0.0	-45.75	301.16	1.70	-44.05
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998996	0	33	0.0	-46.03	296.36	1.37	-44.66
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998997	0	33	0.0	-65.37	296.68	0.21	-65.16
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998998	0	33	0.0	-46.11	296.44	0.35	-45.76
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004998999	0	33	0.0	-47.63	296.44	0.35	-47.28
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004999000	0	32	-1.0	-49.57	296.17	0.01	-49.56
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004999000	1	33	0.0	-48.90	297.30	0.32	-48.58
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004999001	0	33	0.0	-46.07	296.36	1.38	-44.69
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004999002	0	30	-1.0	-54.19	288.98	0.51	-53.68
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004999003	0	30	-1.0	-55.65	288.28	0.53	-55.12
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004999004	0	29	-1.0	-48.86	281.49	-0.68	-49.54
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1F	REAL250004999005	0	31	0.0	-66.72	289.64	0.29	-66.43
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)CCC[NH3+])CC1	REAL250004999006	0	39	0.0	-68.71	319.71	-2.90	-71.61
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C(C)[NH3+])CC1	REAL250004999007	0	36	0.0	-49.37	295.64	-3.74	-53.11
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C(C)N)CC1	REAL250004999007	1	35	-1.0	-49.07	292.43	-4.07	-53.14
CC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999008	0	38	-1.0	-49.59	311.41	-3.34	-52.93
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999008	1	39	0.0	-48.19	315.69	-2.96	-51.15
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)CON)CC1	REAL250004999009	0	33	-1.0	-50.81	285.24	-3.37	-54.18
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999010	0	36	0.0	-47.02	296.66	-2.47	-49.49
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C2([NH3+])CC2)CC1	REAL250004999011	0	37	0.0	-55.67	306.43	-2.88	-58.55
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C2(N)CC2)CC1	REAL250004999011	1	36	-1.0	-47.86	303.52	-3.17	-51.03
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999012	0	39	0.0	-58.77	319.95	-1.82	-60.59
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])CC1	REAL250004999013	0	39	0.0	-47.02	313.61	-2.92	-49.94
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])CC1	REAL250004999014	0	36	0.0	-49.24	297.41	-3.74	-52.98
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)[C@@H](C)N)CC1	REAL250004999014	1	35	-1.0	-49.15	294.17	-3.99	-53.14
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999015	0	39	0.0	-45.81	313.55	-1.96	-47.77
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])CC1	REAL250004999016	0	36	0.0	-49.94	296.03	-3.81	-53.75
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)[C@H](C)N)CC1	REAL250004999016	1	35	-1.0	-49.22	294.47	-4.04	-53.26
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999017	0	39	0.0	-45.58	320.08	-1.51	-47.09
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999018	0	39	0.0	-45.85	315.28	-1.86	-47.71
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])CC1	REAL250004999019	0	39	0.0	-64.22	313.85	-3.09	-67.31
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])CC1	REAL250004999020	0	39	0.0	-46.32	314.82	-2.88	-49.20
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])CC1	REAL250004999021	0	39	0.0	-46.31	315.35	-2.86	-49.17
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999022	0	38	-1.0	-46.31	313.36	-3.32	-49.63
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999022	1	39	0.0	-48.07	316.21	-2.93	-51.00
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1CCN(C(C)=O)CC1	REAL250004999023	0	39	0.0	-45.79	315.29	-1.86	-47.65
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)[C@H](C)ON)CC1	REAL250004999024	0	36	-1.0	-52.22	306.42	-2.59	-54.81
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)CC1	REAL250004999025	0	36	-1.0	-52.16	305.46	-2.67	-54.83
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)CC1	REAL250004999026	0	35	-1.0	-45.28	300.41	-3.91	-49.19
CC(=O)N1CCN(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])CC1	REAL250004999027	0	37	0.0	-66.30	308.55	-2.94	-69.24
CC(N)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL250004999028	0	29	-1.0	-49.11	282.72	-0.44	-49.55
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL250004999028	1	30	0.0	-48.52	286.03	-0.12	-48.64
NOCC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL250004999029	0	27	-1.0	-54.18	275.25	0.19	-53.99
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL250004999030	0	30	0.0	-45.66	286.65	1.22	-44.44
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL250004999031	0	29	-1.0	-52.21	282.50	-0.38	-52.59
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL250004999031	1	30	0.0	-48.38	285.65	-0.05	-48.43
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL250004999032	0	29	-1.0	-49.13	282.73	-0.44	-49.57
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1Cl	REAL250004999032	1	30	0.0	-48.55	286.11	-0.12	-48.67
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999033	0	33	0.0	-65.31	305.91	0.75	-64.56
CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999034	0	29	-1.0	-47.21	280.37	-0.32	-47.53
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999034	1	30	0.0	-45.40	283.59	-0.00	-45.40
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999035	0	32	-1.0	-44.13	301.29	0.43	-43.70
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999035	1	33	0.0	-44.15	302.42	0.74	-43.41
NOCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999036	0	27	-1.0	-49.15	273.19	0.24	-48.91
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999037	0	30	0.0	-42.78	284.60	1.28	-41.50
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=C(Cl)C=C2)CC1	REAL250004999038	0	30	-1.0	-47.73	289.92	0.53	-47.20
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999039	0	33	0.0	-54.97	306.15	1.83	-53.14
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999040	0	33	0.0	-42.31	301.57	0.78	-41.53
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999041	0	29	-1.0	-44.03	280.66	-0.39	-44.42
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999041	1	30	0.0	-45.73	283.97	-0.07	-45.80
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999042	0	33	0.0	-41.60	301.48	1.80	-39.80
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999043	0	29	-1.0	-47.35	280.66	-0.39	-47.74
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999043	1	30	0.0	-45.42	283.58	-0.00	-45.42
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999044	0	33	0.0	-41.33	306.28	2.13	-39.20
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999045	0	33	0.0	-41.61	301.48	1.80	-39.81
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999046	0	33	0.0	-60.52	301.81	0.64	-59.88
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999047	0	33	0.0	-42.31	301.56	0.78	-41.53
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999048	0	33	0.0	-42.33	301.56	0.78	-41.55
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999049	0	32	-1.0	-47.55	299.34	0.41	-47.14
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999049	1	33	0.0	-44.15	302.42	0.74	-43.41
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999050	0	33	0.0	-41.66	301.48	1.80	-39.86
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999051	0	30	-1.0	-50.49	293.40	0.95	-49.54
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999052	0	30	-1.0	-49.06	294.10	0.94	-48.12
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999053	0	29	-1.0	-41.34	287.15	-0.25	-41.59
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=C(Cl)C=C1	REAL250004999054	0	31	0.0	-62.42	294.76	0.71	-61.71
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250004999055	0	42	0.0	-70.60	345.67	2.16	-68.44
CC1=CC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=CC(C)=C1	REAL250004999056	0	40	0.0	-50.80	340.12	2.04	-48.76
CC1=CC(CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=CC(C)=C1	REAL250004999057	0	42	0.0	-44.78	341.27	2.18	-42.60
CC1=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=CC(C)=C1	REAL250004999058	0	40	0.0	-59.54	336.89	2.14	-57.40
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250004999059	0	40	0.0	-43.65	333.40	3.00	-40.65
CC1=CC(CS(=O)(=O)[N-]C(=O)CCC[NH3+])=CC(C)=C1	REAL250004999060	0	39	0.0	-68.55	331.99	1.55	-67.00
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250004999061	0	35	-1.0	-50.94	306.45	0.47	-50.47
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004999061	1	36	0.0	-48.11	310.06	0.73	-47.38
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C(N)C(C)C)=C1	REAL250004999062	0	41	-1.0	-48.72	342.23	1.85	-46.87
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250004999062	1	42	0.0	-47.17	343.72	2.15	-45.02
CC1=CC(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])=CC(C)=C1	REAL250004999063	0	42	0.0	-73.99	353.49	2.34	-71.65
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999064	0	38	-1.0	-48.17	327.38	1.24	-46.93
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999064	1	39	0.0	-46.49	328.51	1.54	-44.95
CC1=CC(CS(=O)(=O)[N-]C(=O)CON)=CC(C)=C1	REAL250004999065	0	33	-1.0	-52.88	299.28	1.04	-51.84
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999066	0	36	0.0	-45.15	310.68	2.08	-43.07
CC1=CC(CS(=O)(=O)[N-]C(=O)C2(N)CC2)=CC(C)=C1	REAL250004999067	0	36	-1.0	-51.73	315.99	1.34	-50.39
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999068	0	39	0.0	-57.79	332.24	2.63	-55.16
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004999069	0	39	0.0	-45.01	327.65	1.58	-43.43
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250004999070	0	40	0.0	-57.10	332.74	2.76	-54.34
CC1=CC(CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=CC(C)=C1	REAL250004999071	0	42	0.0	-41.81	349.53	3.44	-38.37
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250004999072	0	40	0.0	-41.75	342.35	3.64	-38.11
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250004999073	0	35	-1.0	-51.23	306.75	0.41	-50.82
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004999073	1	36	0.0	-47.83	309.67	0.80	-47.03
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999074	0	39	0.0	-44.04	327.56	2.60	-41.44
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=C1	REAL250004999075	0	41	-1.0	-51.53	341.53	2.16	-49.37
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250004999075	1	42	0.0	-46.73	344.62	2.49	-44.24
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250004999076	0	40	0.0	-43.69	333.41	2.98	-40.71
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250004999077	0	35	-1.0	-50.90	306.45	0.47	-50.43
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004999077	1	36	0.0	-47.81	309.67	0.80	-47.01
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=C1	REAL250004999078	0	41	-1.0	-51.55	341.53	2.16	-49.39
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250004999078	1	42	0.0	-46.73	344.62	2.48	-44.25
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999079	0	39	0.0	-43.75	332.36	2.93	-40.82
CC1=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=CC(C)=C1	REAL250004999080	0	40	0.0	-68.44	336.82	1.97	-66.47
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999081	0	41	-1.0	-48.32	348.87	2.01	-46.31
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999081	1	42	0.0	-46.93	350.01	2.31	-44.62
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999082	0	39	0.0	-44.05	327.57	2.60	-41.45
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004999083	0	39	0.0	-63.58	327.89	1.44	-62.14
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004999084	0	39	0.0	-44.96	327.65	1.58	-43.38
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004999085	0	39	0.0	-44.95	327.65	1.58	-43.37
CC1=CC(CS(=O)(=O)[N-]C(=O)C2(N)CCC2)=CC(C)=C1	REAL250004999086	0	39	-1.0	-50.29	332.28	1.80	-48.49
CC1=CC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=CC(C)=C1	REAL250004999086	1	40	0.0	-52.77	334.23	2.08	-50.69
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250004999087	0	42	0.0	-67.19	349.97	2.28	-64.91
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250004999088	0	42	0.0	-61.79	342.56	1.84	-59.95
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999089	0	38	-1.0	-51.65	325.42	1.21	-50.44
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999089	1	39	0.0	-46.52	328.51	1.54	-44.98
CC1=CC(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=CC(C)=C1	REAL250004999090	0	40	0.0	-56.89	335.25	2.48	-54.41
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999091	0	38	0.0	-45.73	338.11	3.42	-42.31
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999091	1	37	-1.0	-51.87	335.13	2.06	-49.81
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999092	0	42	0.0	-42.42	349.25	3.44	-38.98
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999093	0	42	0.0	-58.67	349.63	3.32	-55.35
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999094	0	42	0.0	-45.15	343.82	3.30	-41.85
CC1=CC(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=CC(C)=C1	REAL250004999095	0	40	0.0	-68.42	336.87	1.97	-66.45
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250004999096	0	42	0.0	-64.70	344.18	2.07	-62.63
CC1=CC(CS(=O)(=O)[N-]C(=O)C(N)C2CC2)=CC(C)=C1	REAL250004999097	0	39	-1.0	-48.78	334.48	2.18	-46.60
CC1=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=CC(C)=C1	REAL250004999097	1	40	0.0	-49.57	336.06	2.27	-47.30
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250004999098	0	42	0.0	-70.24	349.17	2.07	-68.17
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999099	0	39	0.0	-44.05	327.56	2.60	-41.45
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC(C)=CC(C)=C2)CC1	REAL250004999100	0	40	0.0	-51.21	338.28	3.54	-47.67
CC1=CC(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=CC(C)=C1	REAL250004999101	0	38	0.0	-68.19	327.70	2.70	-65.49
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999102	0	39	-1.0	-48.06	340.69	1.76	-46.30
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999102	1	40	0.0	-44.25	342.82	2.06	-42.19
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999103	0	42	0.0	-55.45	353.92	3.48	-51.97
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1	REAL250004999104	0	36	-1.0	-52.88	320.18	1.74	-51.14
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1	REAL250004999105	0	36	-1.0	-52.86	320.18	1.74	-51.12
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999106	0	42	0.0	-44.11	346.10	2.38	-41.73
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999107	0	42	0.0	-44.08	346.10	2.38	-41.70
CC1=CC(C)=CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250004999108	0	35	-1.0	-46.94	312.69	0.55	-46.39
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999109	0	41	-1.0	-48.30	348.87	2.01	-46.29
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(C)=CC(C)=C1	REAL250004999109	1	42	0.0	-46.93	350.01	2.31	-44.62
CC1=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CC(C)=C1	REAL250004999110	0	37	0.0	-65.35	320.85	1.51	-63.84
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999111	0	33	0.0	-71.34	299.81	0.28	-71.06
CC(N)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999112	0	29	-1.0	-54.34	274.28	-0.78	-55.12
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999112	1	30	0.0	-50.41	277.87	-0.53	-50.94
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999113	0	32	-1.0	-51.53	295.18	-0.03	-51.56
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999113	1	33	0.0	-48.84	296.33	0.28	-48.56
NOCC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999114	0	27	-1.0	-56.23	267.10	-0.23	-56.46
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999115	0	30	0.0	-47.46	278.50	0.81	-46.65
NC1(C(=O)[N-]S(=O)(=O)CC2=C(F)C=CC=C2F)CC1	REAL250004999116	0	30	-1.0	-54.95	283.80	0.07	-54.88
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999117	0	33	0.0	-60.28	300.06	1.37	-58.91
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999118	0	33	0.0	-47.52	295.47	0.31	-47.21
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999119	0	29	-1.0	-51.20	274.56	-0.86	-52.06
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999119	1	30	0.0	-50.18	277.49	-0.46	-50.64
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999120	0	33	0.0	-46.40	295.39	1.33	-45.07
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999121	0	29	-1.0	-54.24	274.26	-0.79	-55.03
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999121	1	30	0.0	-50.18	277.48	-0.46	-50.64
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999122	0	33	0.0	-45.97	300.18	1.66	-44.31
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999123	0	33	0.0	-46.42	295.39	1.33	-45.09
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999124	0	33	0.0	-66.16	295.71	0.18	-65.98
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999125	0	33	0.0	-47.53	295.47	0.31	-47.22
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999126	0	33	0.0	-47.55	295.46	0.31	-47.24
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999127	0	32	-1.0	-54.93	293.24	-0.06	-54.99
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999127	1	33	0.0	-48.83	296.31	0.28	-48.55
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999128	0	33	0.0	-46.37	295.37	1.34	-45.03
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999129	0	30	-1.0	-57.51	287.29	0.49	-57.02
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999130	0	30	-1.0	-56.01	288.00	0.48	-55.53
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999131	0	29	-1.0	-50.22	280.50	-0.72	-50.94
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=C(F)C=CC=C1F	REAL250004999132	0	31	0.0	-67.97	288.65	0.25	-67.72
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004999133	0	33	0.0	-67.53	292.96	0.50	-67.03
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250004999134	0	29	-1.0	-47.55	267.71	-0.64	-48.19
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250004999134	1	30	0.0	-46.92	271.02	-0.32	-47.24
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999135	0	32	-1.0	-47.61	288.20	0.17	-47.44
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999135	1	33	0.0	-45.84	289.47	0.49	-45.35
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)CON	REAL250004999136	0	27	-1.0	-52.52	260.24	0.12	-52.40
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999137	0	30	0.0	-44.05	271.64	1.04	-43.01
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004999138	0	30	-1.0	-49.27	277.36	0.27	-49.00
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999139	0	33	0.0	-56.74	293.20	1.58	-55.16
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004999140	0	33	0.0	-44.68	288.61	0.57	-44.11
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250004999141	0	29	-1.0	-50.95	267.71	-0.64	-51.59
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250004999141	1	30	0.0	-46.92	271.02	-0.32	-47.24
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999142	0	33	0.0	-43.07	288.53	1.54	-41.53
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250004999143	0	29	-1.0	-50.69	267.42	-0.58	-51.27
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250004999143	1	30	0.0	-46.83	270.66	-0.26	-47.09
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999144	0	33	0.0	-42.49	293.33	1.89	-40.60
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999145	0	33	0.0	-42.92	288.53	1.55	-41.37
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004999146	0	33	0.0	-62.35	288.85	0.39	-61.96
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004999147	0	33	0.0	-44.68	288.61	0.57	-44.11
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004999148	0	33	0.0	-43.85	288.61	0.57	-43.28
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999149	0	32	-1.0	-51.26	286.41	0.15	-51.11
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999149	1	33	0.0	-45.21	289.47	0.49	-44.72
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=CC=C1Cl	REAL250004999150	0	33	0.0	-42.92	288.53	1.55	-41.37
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004999151	0	30	-1.0	-53.81	280.47	0.82	-52.99
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004999152	0	30	-1.0	-52.26	281.15	0.81	-51.45
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004999153	0	29	-1.0	-44.24	274.06	-0.51	-44.75
CC1=CC=CC(Cl)=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004999154	0	31	0.0	-63.74	281.63	0.46	-63.28
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250004999155	0	33	0.0	-68.00	300.38	0.23	-67.77
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250004999156	0	29	-1.0	-50.92	274.83	-0.85	-51.77
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250004999156	1	30	0.0	-47.35	278.06	-0.51	-47.86
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999157	0	32	-1.0	-51.62	293.81	-0.11	-51.73
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999157	1	33	0.0	-45.84	296.90	0.22	-45.62
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)CON)=C1	REAL250004999158	0	27	-1.0	-52.90	267.66	-0.15	-53.05
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999159	0	30	0.0	-44.45	279.07	0.77	-43.68
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250004999160	0	30	-1.0	-51.32	284.39	0.01	-51.31
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999161	0	33	0.0	-57.28	300.62	1.32	-55.96
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250004999162	0	33	0.0	-44.90	296.03	0.30	-44.60
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250004999163	0	29	-1.0	-48.00	275.13	-0.91	-48.91
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250004999163	1	30	0.0	-47.33	278.06	-0.51	-47.84
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999164	0	33	0.0	-43.41	295.95	1.28	-42.13
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250004999165	0	29	-1.0	-51.05	274.85	-0.83	-51.88
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250004999165	1	30	0.0	-47.21	278.06	-0.51	-47.72
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999166	0	33	0.0	-43.06	300.75	1.62	-41.44
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999167	0	33	0.0	-43.36	295.95	1.28	-42.08
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250004999168	0	33	0.0	-62.98	296.28	0.14	-62.84
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250004999169	0	33	0.0	-44.67	296.03	0.30	-44.37
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250004999170	0	33	0.0	-44.90	296.03	0.30	-44.60
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999171	0	32	-1.0	-48.21	295.76	-0.08	-48.29
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999171	1	33	0.0	-46.12	296.89	0.22	-45.90
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC=C1Cl	REAL250004999172	0	33	0.0	-43.47	295.95	1.29	-42.18
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1	REAL250004999173	0	30	-1.0	-52.46	288.57	0.55	-51.91
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1	REAL250004999174	0	30	-1.0	-52.52	288.57	0.55	-51.97
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250004999175	0	29	-1.0	-47.02	281.08	-0.77	-47.79
CC1=CC=C(Cl)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250004999176	0	31	0.0	-64.60	289.23	0.19	-64.41
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)C=NN1C	REAL250004999177	0	38	-1.0	-47.45	320.58	-1.81	-49.26
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C=NN1C	REAL250004999177	1	39	0.0	-49.01	321.01	-1.28	-50.29
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)C=NN1C	REAL250004999178	0	38	-1.0	-47.46	320.58	-1.81	-49.27
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C=NN1C	REAL250004999178	1	39	0.0	-51.23	321.56	-1.22	-52.45
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999179	0	39	0.0	-47.05	322.10	-1.14	-48.19
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=NN1C	REAL250004999180	0	37	0.0	-45.30	308.48	-0.51	-45.81
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999181	0	39	0.0	-45.64	323.51	-1.15	-46.79
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)C=NN1C	REAL250004999182	0	38	0.0	-77.43	319.36	-1.02	-78.45
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)C=NN1C	REAL250004999183	0	38	0.0	-51.52	313.60	-0.14	-51.66
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)C=NN1C	REAL250004999184	0	33	-1.0	-54.11	299.56	-1.79	-55.90
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=NN1C	REAL250004999185	0	35	0.0	-52.90	297.67	-1.09	-53.99
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)C=NN1C	REAL250004999186	0	38	0.0	-50.60	312.35	-0.45	-51.05
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999187	0	36	-1.0	-47.13	316.18	-1.74	-48.87
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999187	1	37	0.0	-49.06	317.31	-1.44	-50.50
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=NN1C	REAL250004999188	0	37	0.0	-60.87	303.23	-0.94	-61.81
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)C=NN1C	REAL250004999189	0	38	0.0	-74.66	313.73	0.06	-74.60
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=NN1C	REAL250004999190	0	36	0.0	-71.02	300.16	-2.11	-73.13
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=NN1C	REAL250004999191	0	34	0.0	-53.39	294.64	-2.29	-55.68
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=NN1C	REAL250004999192	0	36	0.0	-45.90	295.17	-2.08	-47.98
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=NN1C	REAL250004999193	0	35	0.0	-82.09	303.72	-1.75	-83.84
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=NN1C	REAL250004999194	0	37	0.0	-49.94	309.29	-1.27	-51.21
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)C=NN1C	REAL250004999195	0	36	-1.0	-52.91	322.26	-1.82	-54.73
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)C=NN1C	REAL250004999195	1	37	0.0	-55.83	325.34	-1.49	-57.32
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)C1	REAL250004999196	0	37	0.0	-62.95	314.22	-0.56	-63.51
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)C=NN1C	REAL250004999197	0	34	0.0	-79.46	308.66	-2.41	-81.87
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)C=NN1C	REAL250004999197	1	33	-1.0	-54.75	305.20	-2.81	-57.56
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)C=NN1C	REAL250004999198	0	33	-1.0	-49.54	294.42	-2.30	-51.84
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999199	0	37	0.0	-73.02	312.67	-2.73	-75.75
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=NN1C	REAL250004999200	0	37	0.0	-66.48	314.52	-1.44	-67.92
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)C=NN1C	REAL250004999201	0	38	0.0	-86.07	324.26	-0.97	-87.04
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=NN1C	REAL250004999202	0	37	0.0	-74.53	313.95	-1.59	-76.12
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=NN1C	REAL250004999203	0	37	0.0	-41.16	303.99	-1.49	-42.65
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=NN1C	REAL250004999204	0	34	0.0	-60.44	292.23	-2.08	-62.52
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=NN1C	REAL250004999205	0	35	0.0	-46.67	298.04	-0.59	-47.26
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=NN1C	REAL250004999206	0	35	0.0	-46.58	295.05	-2.25	-48.83
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)C=NN1C	REAL250004999207	0	32	-1.0	-56.63	294.39	-6.31	-62.94
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)C=NN1C	REAL250004999207	1	33	0.0	-59.28	297.87	-5.91	-65.19
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=NN1C	REAL250004999208	0	35	0.0	-43.92	290.04	-0.81	-44.73
CC1=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)C=NN1C	REAL250004999209	0	38	0.0	-42.92	301.20	0.31	-42.61
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)C=NN1C	REAL250004999210	0	38	0.0	-62.07	307.30	-0.60	-62.67
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)C=NN1C	REAL250004999211	0	38	0.0	-50.35	314.37	0.01	-50.34
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=NN1C	REAL250004999212	0	34	0.0	-45.85	287.15	-1.34	-47.19
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=NN1C	REAL250004999213	0	37	0.0	-68.43	306.08	-0.77	-69.20
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)C=NN1C	REAL250004999214	0	33	-1.0	-55.50	299.70	-0.65	-56.15
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)C=NN1C	REAL250004999215	0	33	-1.0	-56.14	298.17	-0.63	-56.77
CC1=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=NN1C	REAL250004999216	0	33	0.0	-69.29	286.49	-2.76	-72.05
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=NN1C	REAL250004999217	0	37	0.0	-65.54	305.97	-0.78	-66.32
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)C=NN1C	REAL250004999218	0	35	-1.0	-50.31	296.02	-2.16	-52.47
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=NN1C	REAL250004999218	1	36	0.0	-49.97	297.81	-2.17	-52.14
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)C=NN1C	REAL250004999219	0	38	-1.0	-50.59	318.55	-1.84	-52.43
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C=NN1C	REAL250004999219	1	39	0.0	-51.17	320.69	-1.25	-52.42
CC1=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=NN1C	REAL250004999220	0	36	0.0	-74.34	307.98	-1.97	-76.31
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)C=NN1C	REAL250004999221	0	33	-1.0	-52.65	295.17	-6.95	-59.60
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999222	0	32	-1.0	-47.08	281.88	-3.09	-50.17
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999222	1	33	0.0	-49.13	283.01	-2.78	-51.91
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)C=NN1C	REAL250004999223	0	33	-1.0	-51.88	293.57	-0.30	-52.18
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)C=NN1C	REAL250004999224	0	38	-1.0	-50.68	310.54	-1.69	-52.37
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)C=NN1C	REAL250004999225	0	36	-1.0	-49.66	302.98	-1.91	-51.57
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=NN1C	REAL250004999225	1	37	0.0	-56.54	306.90	-1.70	-58.24
CC1=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=NN1C	REAL250004999226	0	39	0.0	-76.02	329.48	-1.19	-77.21
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=NN1C	REAL250004999227	0	30	-1.0	-48.74	270.89	-2.98	-51.72
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999228	0	33	0.0	-59.26	286.73	-1.68	-60.94
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=NN1C	REAL250004999229	0	35	0.0	-46.93	298.08	-0.66	-47.59
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)C=NN1C	REAL250004999230	0	36	-1.0	-48.41	307.41	-1.46	-49.87
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=NN1C	REAL250004999230	1	37	0.0	-50.73	309.00	-1.22	-51.95
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=NN1C	REAL250004999231	0	33	0.0	-47.77	282.14	-2.70	-50.47
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999232	0	38	-1.0	-48.54	318.75	-1.71	-50.25
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999232	1	39	0.0	-50.34	319.68	-1.45	-51.79
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=NN1C	REAL250004999233	0	34	0.0	-61.23	288.22	-1.57	-62.80
CC1=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=NN1C	REAL250004999234	0	34	0.0	-68.86	302.40	-5.69	-74.55
CC1=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)C=NN1C	REAL250004999234	1	33	-1.0	-47.77	299.10	-6.10	-53.87
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=NN1C	REAL250004999235	0	37	0.0	-45.62	320.79	0.19	-45.43
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=NN1C	REAL250004999236	0	37	0.0	-55.65	320.66	-0.10	-55.75
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=NN1C	REAL250004999237	0	36	0.0	-43.71	304.02	-0.86	-44.57
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C=NN1C	REAL250004999238	0	39	0.0	-55.90	325.58	-0.30	-56.20
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=NN1C	REAL250004999239	0	34	0.0	-43.67	298.26	-0.68	-44.35
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=NN1C	REAL250004999240	0	37	0.0	-43.90	306.07	-0.51	-44.41
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999241	0	33	0.0	-46.08	282.07	-1.72	-47.80
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C=NN1C	REAL250004999242	0	35	-1.0	-51.11	295.17	-2.47	-53.58
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=NN1C	REAL250004999242	1	36	0.0	-48.49	298.22	-2.17	-50.66
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=NN1C	REAL250004999243	0	34	0.0	-47.08	289.19	-1.35	-48.43
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=NN1C	REAL250004999244	0	37	0.0	-44.48	306.94	-0.46	-44.94
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C=NN1C	REAL250004999245	0	35	-1.0	-50.89	294.77	-2.50	-53.39
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=NN1C	REAL250004999245	1	36	0.0	-49.60	299.10	-1.84	-51.44
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999246	0	38	-1.0	-50.28	314.04	-1.53	-51.81
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999246	1	39	0.0	-49.93	317.13	-1.21	-51.14
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=NN1C	REAL250004999247	0	35	0.0	-73.33	301.21	-0.76	-74.09
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=NN1C	REAL250004999248	0	37	0.0	-44.88	307.39	-0.51	-45.39
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=NN1C	REAL250004999249	0	35	0.0	-65.87	298.16	-1.95	-67.82
CC1=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)C=NN1C	REAL250004999249	1	34	-1.0	-52.58	294.97	-3.32	-55.90
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999250	0	33	0.0	-45.76	286.86	-1.37	-47.13
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=NN1C	REAL250004999251	0	34	0.0	-70.17	291.36	-2.36	-72.53
CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999252	0	35	-1.0	-47.26	303.37	-2.30	-49.56
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999252	1	36	0.0	-48.36	304.50	-2.01	-50.37
CC1=C(S(=O)(=O)[N-]C(=O)C2CSCN2)C=NN1C	REAL250004999253	0	31	-1.0	-49.12	286.38	-2.72	-51.84
CC1=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)C=NN1C	REAL250004999253	1	32	0.0	-46.00	287.68	-1.52	-47.52
COCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999254	0	36	-1.0	-47.72	315.54	-4.02	-51.74
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999254	1	37	0.0	-50.29	316.68	-3.71	-54.00
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999255	0	33	0.0	-45.89	282.06	-1.71	-47.60
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999256	0	38	-1.0	-47.18	324.87	-1.52	-48.70
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999256	1	39	0.0	-48.34	326.00	-1.23	-49.57
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=NN1C	REAL250004999257	0	33	0.0	-64.67	282.38	-2.87	-67.54
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=NN1C	REAL250004999258	0	37	0.0	-55.57	306.26	-1.04	-56.61
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=NN1C	REAL250004999259	0	33	0.0	-47.76	282.16	-2.70	-50.46
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=NN1C	REAL250004999260	0	33	0.0	-46.31	283.56	-2.71	-49.02
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C=NN1C	REAL250004999261	0	39	0.0	-44.08	314.33	-1.27	-45.35
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)C=NN1C	REAL250004999262	0	32	-1.0	-53.05	294.56	-1.56	-54.61
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=NN1C	REAL250004999263	0	33	-1.0	-49.08	286.78	-2.52	-51.60
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=NN1C	REAL250004999263	1	34	0.0	-55.12	288.72	-2.24	-57.36
CC1=C(S(=O)(=O)[N-]C(=O)C2COCCN2)C=NN1C	REAL250004999264	0	34	-1.0	-48.79	294.23	-4.29	-53.08
CC1=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)C=NN1C	REAL250004999264	1	35	0.0	-44.09	297.22	-2.90	-46.99
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=NN1C	REAL250004999265	0	37	0.0	-48.37	306.51	-0.78	-49.15
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)C=NN1C	REAL250004999266	0	34	-1.0	-48.44	295.10	-4.24	-52.68
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)C=NN1C	REAL250004999266	1	35	0.0	-44.09	298.07	-2.85	-46.94
CC1=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=NN1C	REAL250004999267	0	34	0.0	-64.89	298.79	-3.08	-67.97
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C=NN1C	REAL250004999268	0	39	0.0	-67.09	320.85	-1.59	-68.68
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=NN1C	REAL250004999269	0	36	0.0	-68.90	304.46	-2.03	-70.93
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=NN1C	REAL250004999270	0	36	0.0	-43.77	297.41	-2.06	-45.83
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)C=NN1C	REAL250004999271	0	34	0.0	-81.73	306.95	-2.39	-84.12
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)C=NN1C	REAL250004999271	1	33	-1.0	-53.21	304.33	-2.75	-55.96
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)C=NN1C	REAL250004999272	0	38	0.0	-48.40	312.71	-0.58	-48.98
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)C=NN1C	REAL250004999273	0	34	0.0	-57.78	293.35	-1.52	-59.30
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999274	0	32	-1.0	-47.11	281.89	-3.09	-50.20
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999274	1	33	0.0	-48.05	283.01	-2.78	-50.83
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=NN1C	REAL250004999275	0	37	0.0	-44.43	307.91	-0.95	-45.38
COCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999276	0	33	-1.0	-46.62	294.84	-4.85	-51.47
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)C=NN1C	REAL250004999277	0	38	0.0	-63.74	318.04	-0.40	-64.14
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)C=NN1C	REAL250004999278	0	32	-1.0	-46.40	293.32	-2.65	-49.05
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C=NN1C	REAL250004999279	0	39	0.0	-71.95	311.43	-1.54	-73.49
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)C=NN1C	REAL250004999280	0	38	0.0	-68.98	318.55	-0.13	-69.11
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=NN1C	REAL250004999281	0	34	0.0	-57.55	289.75	-1.83	-59.38
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999282	0	34	0.0	-65.22	298.28	-3.31	-68.53
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999283	0	32	0.0	-47.81	292.61	-0.88	-48.69
C#CCNCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999283	1	31	-1.0	-50.46	289.63	-2.26	-52.72
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)C=NN1C	REAL250004999284	0	33	-1.0	-49.16	298.47	-1.70	-50.86
CC1=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)C=NN1C	REAL250004999285	0	33	-1.0	-59.50	301.67	-2.22	-61.72
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C=NN1C	REAL250004999286	0	39	0.0	-45.20	326.14	0.06	-45.14
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CCC1	REAL250004999287	0	37	0.0	-50.68	304.69	-0.55	-51.23
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999288	0	36	0.0	-44.45	303.74	-0.88	-45.33
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999289	0	39	0.0	-44.05	325.24	-0.11	-44.16
CC1=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=NN1C	REAL250004999290	0	37	0.0	-42.20	315.15	-0.17	-42.37
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=NN1C	REAL250004999291	0	37	0.0	-67.39	307.49	-0.73	-68.12
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=NN1C	REAL250004999292	0	35	0.0	-65.88	298.14	-1.96	-67.84
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)C=NN1C	REAL250004999292	1	34	-1.0	-52.50	295.83	-3.27	-55.77
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)C=NN1C	REAL250004999293	0	32	-1.0	-57.31	294.20	-1.67	-58.98
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=NN1C	REAL250004999294	0	37	0.0	-49.60	306.97	-1.59	-51.19
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)C=NN1C	REAL250004999295	0	36	-1.0	-50.31	312.99	-1.61	-51.92
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=NN1C	REAL250004999295	1	37	0.0	-49.53	315.86	-1.24	-50.77
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)C=NN1C	REAL250004999296	0	31	-1.0	-55.70	288.91	-3.52	-59.22
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=NN1C	REAL250004999297	0	35	0.0	-68.58	299.00	-1.91	-70.49
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)C=NN1C	REAL250004999297	1	34	-1.0	-52.88	294.97	-3.32	-56.20
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)C=NN1C	REAL250004999298	0	36	-1.0	-47.62	308.18	-1.81	-49.43
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=NN1C	REAL250004999298	1	37	0.0	-50.69	312.30	-1.46	-52.15
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999299	0	36	0.0	-60.13	304.13	-0.99	-61.12
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999300	0	36	0.0	-45.04	299.30	-0.92	-45.96
CC1=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=NN1C	REAL250004999301	0	34	0.0	-67.14	292.16	-2.40	-69.54
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=NN1C	REAL250004999302	0	36	0.0	-65.93	298.67	-2.26	-68.19
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)C=NN1C	REAL250004999303	0	32	-1.0	-58.80	294.91	-2.48	-61.28
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999304	0	39	0.0	-69.24	329.73	-0.09	-69.33
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)C=NN1C	REAL250004999305	0	31	-1.0	-44.57	285.39	-2.85	-47.42
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)C=NN1C	REAL250004999305	1	32	0.0	-45.44	288.94	-1.50	-46.94
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=NN1C	REAL250004999306	0	37	0.0	-48.34	302.96	-0.69	-49.03
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)C=NN1C	REAL250004999307	0	33	-1.0	-50.85	295.18	-6.95	-57.80
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=NN1C	REAL250004999308	0	35	0.0	-41.65	294.20	-4.13	-45.78
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999309	0	37	0.0	-44.30	316.46	-3.59	-47.89
CC1=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)C=NN1C	REAL250004999310	0	38	0.0	-60.94	316.25	-0.04	-60.98
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=NN1C	REAL250004999311	0	33	-1.0	-47.72	288.98	-2.15	-49.87
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=NN1C	REAL250004999311	1	34	0.0	-48.17	293.71	-1.90	-50.07
CC1=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=NN1C	REAL250004999312	0	36	0.0	-71.12	303.66	-2.25	-73.37
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999313	0	33	0.0	-45.87	282.08	-1.73	-47.60
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)N(C)N=C2)CC1	REAL250004999314	0	34	0.0	-52.88	292.79	-0.79	-53.67
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999315	0	38	-1.0	-50.38	323.78	-1.52	-51.90
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999315	1	39	0.0	-48.34	326.01	-1.24	-49.58
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)C=NN1C	REAL250004999316	0	32	-1.0	-51.52	294.94	-1.54	-53.06
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)C=NN1C	REAL250004999317	0	36	-1.0	-50.35	303.17	-1.44	-51.79
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=NN1C	REAL250004999318	0	37	0.0	-71.29	309.39	-1.67	-72.96
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=NN1C	REAL250004999319	0	32	0.0	-68.76	282.21	-1.64	-70.40
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=NN1C	REAL250004999320	0	35	0.0	-68.26	298.80	-0.74	-69.00
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999321	0	33	-1.0	-46.83	295.15	-2.56	-49.39
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999321	1	34	0.0	-46.90	297.32	-2.25	-49.15
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=NN1C	REAL250004999322	0	33	-1.0	-49.61	289.97	-6.00	-55.61
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=NN1C	REAL250004999323	0	33	-1.0	-49.61	289.97	-6.00	-55.61
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=NN1C	REAL250004999324	0	37	0.0	-62.78	308.20	-0.77	-63.55
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)C=NN1C	REAL250004999325	0	34	0.0	-55.36	303.35	-2.45	-57.81
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)C=NN1C	REAL250004999325	1	33	-1.0	-51.10	299.89	-2.86	-53.96
CC1=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])C=NN1C	REAL250004999326	0	34	0.0	-77.12	309.52	-2.18	-79.30
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=NN1C	REAL250004999327	0	37	0.0	-44.39	307.91	-0.95	-45.34
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=NN1C	REAL250004999328	0	37	0.0	-46.10	314.33	-1.14	-47.24
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)C=NN1C	REAL250004999329	0	34	0.0	-52.57	301.69	-2.52	-55.09
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)C=NN1C	REAL250004999330	0	38	-1.0	-51.75	310.08	-1.97	-53.72
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C=NN1C	REAL250004999330	1	39	0.0	-52.81	312.67	-1.59	-54.40
CC1=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])C=NN1C	REAL250004999331	0	37	0.0	-70.43	319.74	-3.37	-73.80
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)C=NN1C	REAL250004999332	0	38	0.0	-47.99	315.95	0.07	-47.92
CC1=C(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)C=NN1C	REAL250004999333	0	33	-1.0	-55.39	302.82	-2.63	-58.02
CC1=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=NN1C	REAL250004999334	0	37	0.0	-69.98	315.42	-1.56	-71.54
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=NN1C	REAL250004999335	0	37	0.0	-75.77	313.99	-1.64	-77.41
CC1=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=NN1C	REAL250004999336	0	37	0.0	-55.74	306.78	-1.78	-57.52
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999337	0	39	0.0	-67.88	322.91	-1.22	-69.10
CC1=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=NN1C	REAL250004999338	0	37	0.0	-67.68	314.81	-1.34	-69.02
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999339	0	36	0.0	-56.92	308.41	-0.83	-57.75
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999340	0	36	-1.0	-49.81	312.35	-3.89	-53.70
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)C=NN1C	REAL250004999341	0	34	-1.0	-49.22	295.52	-2.03	-51.25
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=NN1C	REAL250004999341	1	35	0.0	-54.85	298.85	-1.76	-56.61
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=NN1C	REAL250004999342	0	33	0.0	-68.55	292.95	-2.72	-71.27
CC1=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)C=NN1C	REAL250004999343	0	33	-1.0	-58.78	299.46	-2.79	-61.57
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999344	0	37	0.0	-56.47	321.21	-0.27	-56.74
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=NN1C	REAL250004999345	0	30	-1.0	-52.61	273.99	-2.45	-55.06
CC1=C(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)C=NN1C	REAL250004999346	0	32	-1.0	-54.48	297.97	-3.56	-58.04
CC1=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)C=NN1C	REAL250004999346	1	33	0.0	-84.86	301.44	-3.16	-88.02
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=NN1C	REAL250004999347	0	37	0.0	-61.45	308.87	-1.83	-63.28
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=NN1C	REAL250004999348	0	35	0.0	-72.54	304.49	-1.61	-74.15
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=NN1C	REAL250004999349	0	30	-1.0	-52.98	274.85	-2.41	-55.39
CC1=C(S(=O)(=O)[N-]C(=O)CCCON)C=NN1C	REAL250004999350	0	33	-1.0	-51.60	296.22	-2.72	-54.32
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)C=NN1C	REAL250004999351	0	34	0.0	-71.12	305.69	-4.28	-75.40
CC1=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)C=NN1C	REAL250004999351	1	34	0.0	-87.27	305.59	-4.26	-91.53
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)C=NN1C	REAL250004999351	1	33	-1.0	-48.41	302.23	-4.68	-53.09
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999352	0	33	-1.0	-48.00	294.33	-4.79	-52.79
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C=NN1C	REAL250004999353	0	39	0.0	-45.26	317.26	-1.40	-46.66
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C=NN1C	REAL250004999354	0	39	0.0	-45.42	316.16	-1.31	-46.73
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)C=NN1C	REAL250004999355	0	38	0.0	-50.08	319.44	-0.59	-50.67
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)C=NN1C	REAL250004999356	0	33	-1.0	-53.36	290.13	-1.71	-55.07
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)C=NN1C	REAL250004999357	0	38	0.0	-68.28	316.58	-0.25	-68.53
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999358	0	36	0.0	-46.89	302.01	-1.91	-48.80
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999359	0	36	0.0	-45.48	302.01	-1.91	-47.39
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=NN1C	REAL250004999360	0	37	0.0	-55.83	308.07	-1.79	-57.62
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=NN1C	REAL250004999361	0	29	-1.0	-45.72	267.20	-3.78	-49.50
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999362	0	36	-1.0	-48.65	316.18	-3.81	-52.46
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999363	0	35	-1.0	-50.44	302.28	-2.31	-52.75
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)N(C)N=C1	REAL250004999363	1	36	0.0	-48.40	304.52	-2.02	-50.42
CC1=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])C=NN1C	REAL250004999364	0	36	0.0	-61.56	308.83	-2.22	-63.78
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=NN1C	REAL250004999365	0	37	0.0	-55.63	308.32	-1.33	-56.96
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=NN1C	REAL250004999366	0	31	0.0	-67.01	276.21	-2.76	-69.77
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)C=NN1C	REAL250004999367	0	38	0.0	-59.21	314.00	-1.43	-60.64
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)C=NN1C	REAL250004999368	0	38	0.0	-74.27	313.45	-0.31	-74.58
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)C=NN1C	REAL250004999369	0	38	0.0	-72.57	312.23	-0.08	-72.65
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=NN1C	REAL250004999370	0	37	0.0	-68.16	310.57	-1.83	-69.99
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)C=NN1C	REAL250004999371	0	38	0.0	-71.24	321.20	-0.86	-72.10
CC1=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)C=NN1C	REAL250004999372	0	38	0.0	-58.54	312.51	-0.40	-58.94
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)C=NN1C	REAL250004999373	0	38	0.0	-59.65	317.95	-0.37	-60.02
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=NN1C	REAL250004999374	0	35	0.0	-78.61	303.21	-1.58	-80.19
CC1=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=NN1C	REAL250004999375	0	35	0.0	-61.87	297.60	-0.93	-62.80
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)C=NN1C	REAL250004999376	0	38	0.0	-45.60	310.93	-0.23	-45.83
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=NN1C	REAL250004999377	0	37	0.0	-60.05	309.95	-0.88	-60.93
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)C=N1	REAL250004999378	0	38	-1.0	-45.98	326.02	-1.45	-47.43
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C=N1	REAL250004999378	1	39	0.0	-46.76	327.08	-1.18	-47.94
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)C=N1	REAL250004999379	0	38	-1.0	-46.03	325.99	-1.45	-47.48
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C=N1	REAL250004999379	1	39	0.0	-47.61	326.13	-0.92	-48.53
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999380	0	39	0.0	-44.92	327.52	-0.80	-45.72
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C=N1	REAL250004999381	0	37	0.0	-43.16	313.05	-0.22	-43.38
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999382	0	39	0.0	-44.06	327.52	-0.80	-44.86
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)C=N1	REAL250004999383	0	38	0.0	-73.61	324.02	-0.72	-74.33
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)C=N1	REAL250004999384	0	38	0.0	-48.66	317.70	0.23	-48.43
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)C=N1	REAL250004999385	0	33	-1.0	-52.44	304.97	-1.45	-53.89
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=N1	REAL250004999386	0	35	0.0	-48.47	303.10	-0.76	-49.23
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)C=N1	REAL250004999387	0	38	0.0	-47.09	317.76	-0.11	-47.20
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999388	0	36	-1.0	-45.66	321.61	-1.41	-47.07
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999388	1	37	0.0	-48.02	322.74	-1.11	-49.13
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C=N1	REAL250004999389	0	37	0.0	-58.26	308.74	-0.64	-58.90
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)C=N1	REAL250004999390	0	38	0.0	-73.23	317.72	0.40	-72.83
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=N1	REAL250004999391	0	36	0.0	-69.13	305.60	-1.78	-70.91
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=N1	REAL250004999392	0	34	0.0	-50.23	300.04	-1.92	-52.15
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=N1	REAL250004999393	0	36	0.0	-44.02	300.60	-1.74	-45.76
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=N1	REAL250004999394	0	35	0.0	-78.96	307.73	-1.41	-80.37
CCN1C=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C=N1	REAL250004999395	0	37	0.0	-47.11	314.55	-0.95	-48.06
CCN1C=C(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)C=N1	REAL250004999396	0	36	-1.0	-50.23	327.72	-1.49	-51.72
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)C=N1	REAL250004999396	1	37	0.0	-53.42	330.81	-1.16	-54.58
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC([NH2+]C)C2)C=N1	REAL250004999397	0	37	0.0	-61.67	317.81	-0.25	-61.92
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)C=N1	REAL250004999398	0	34	0.0	-77.91	312.67	-2.06	-79.97
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)C=N1	REAL250004999398	1	33	-1.0	-52.20	309.21	-2.46	-54.66
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)C=N1	REAL250004999399	0	33	-1.0	-48.10	299.84	-1.96	-50.06
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC)C=N1	REAL250004999400	0	37	0.0	-58.81	316.71	-2.35	-61.16
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C=N1	REAL250004999401	0	37	0.0	-61.42	318.54	-1.14	-62.56
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)C=N1	REAL250004999402	0	38	0.0	-83.00	328.83	-0.68	-83.68
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C=N1	REAL250004999403	0	37	0.0	-72.20	317.96	-1.23	-73.43
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C=N1	REAL250004999404	0	37	0.0	-43.35	308.55	-1.18	-44.53
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=N1	REAL250004999405	0	34	0.0	-59.13	296.81	-1.79	-60.92
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=N1	REAL250004999406	0	35	0.0	-45.51	302.07	-0.24	-45.75
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C=N1	REAL250004999407	0	35	0.0	-49.29	299.69	-1.96	-51.25
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)C=N1	REAL250004999408	0	32	-1.0	-55.66	299.80	-5.97	-61.63
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)C=N1	REAL250004999408	1	33	0.0	-59.28	303.27	-5.58	-64.86
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=N1	REAL250004999409	0	35	0.0	-44.74	297.22	-0.63	-45.37
CCN1C=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)C=N1	REAL250004999410	0	38	0.0	-36.62	309.02	0.81	-35.81
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)C=N1	REAL250004999411	0	38	0.0	-59.56	311.65	-0.29	-59.85
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)C=N1	REAL250004999412	0	38	0.0	-46.98	318.38	0.35	-46.63
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=N1	REAL250004999413	0	34	0.0	-43.47	292.58	-1.01	-44.48
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C=N1	REAL250004999414	0	37	0.0	-66.10	311.50	-0.43	-66.53
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)C=N1	REAL250004999415	0	33	-1.0	-54.13	303.70	-0.30	-54.43
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)C=N1	REAL250004999416	0	33	-1.0	-54.75	303.58	-0.28	-55.03
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=N1	REAL250004999417	0	33	0.0	-67.22	291.92	-2.43	-69.65
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C=N1	REAL250004999418	0	37	0.0	-60.59	311.38	-0.44	-61.03
CCN1C=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)C=N1	REAL250004999419	0	35	-1.0	-45.48	303.42	-1.81	-47.29
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=N1	REAL250004999419	1	36	0.0	-47.41	303.24	-1.84	-49.25
CCN1C=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)C=N1	REAL250004999420	0	38	-1.0	-49.22	324.46	-1.48	-50.70
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C=N1	REAL250004999420	1	39	0.0	-48.50	326.12	-0.92	-49.42
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=N1	REAL250004999421	0	36	0.0	-72.32	313.42	-1.64	-73.96
CCN1C=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)C=N1	REAL250004999422	0	33	-1.0	-49.78	300.60	-6.61	-56.39
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999423	0	32	-1.0	-48.95	285.34	-2.77	-51.72
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999423	1	33	0.0	-46.25	288.43	-2.44	-48.69
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)C=N1	REAL250004999424	0	33	-1.0	-50.38	298.39	0.05	-50.33
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)C=N1	REAL250004999425	0	38	-1.0	-45.98	317.93	-1.32	-47.30
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)C=N1	REAL250004999426	0	36	-1.0	-47.89	308.40	-1.57	-49.46
CCN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C=N1	REAL250004999426	1	37	0.0	-51.05	312.32	-1.36	-52.41
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C=N1	REAL250004999427	0	39	0.0	-74.11	334.92	-0.86	-74.97
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=N1	REAL250004999428	0	30	-1.0	-48.51	275.92	-2.65	-51.16
CCN1C=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C)C=N1	REAL250004999429	0	33	0.0	-56.96	292.16	-1.35	-58.31
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=N1	REAL250004999430	0	35	0.0	-44.00	302.65	-0.37	-44.37
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)C=N1	REAL250004999431	0	36	-1.0	-50.61	310.79	-1.23	-51.84
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C=N1	REAL250004999431	1	37	0.0	-48.66	312.99	-0.88	-49.54
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=N1	REAL250004999432	0	33	0.0	-44.77	287.57	-2.36	-47.13
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999433	0	38	-1.0	-46.88	324.18	-1.37	-48.25
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999433	1	39	0.0	-47.24	325.11	-1.12	-48.36
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=N1	REAL250004999434	0	34	0.0	-59.21	293.63	-1.23	-60.44
CCN1C=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C=N1	REAL250004999435	0	34	0.0	-67.29	307.83	-5.36	-72.65
CCN1C=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)C=N1	REAL250004999435	1	33	-1.0	-46.75	304.54	-5.76	-52.51
CCN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C=N1	REAL250004999436	0	37	0.0	-43.44	323.96	0.51	-42.93
CCN1C=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C=N1	REAL250004999437	0	37	0.0	-53.55	323.83	0.22	-53.33
CCN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=N1	REAL250004999438	0	36	0.0	-41.54	309.46	-0.53	-42.07
CCN1C=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C=N1	REAL250004999439	0	39	0.0	-53.61	331.01	0.04	-53.57
CCN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=N1	REAL250004999440	0	34	0.0	-41.46	302.28	-0.33	-41.79
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C=N1	REAL250004999441	0	37	0.0	-42.02	311.47	-0.17	-42.19
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C)C=N1	REAL250004999442	0	33	0.0	-43.86	287.49	-1.38	-45.24
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C=N1	REAL250004999443	0	35	-1.0	-46.24	302.54	-2.12	-48.36
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=N1	REAL250004999443	1	36	0.0	-47.43	303.64	-1.83	-49.26
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=N1	REAL250004999444	0	34	0.0	-44.28	293.76	-1.06	-45.34
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C=N1	REAL250004999445	0	37	0.0	-42.10	311.51	-0.17	-42.27
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C=N1	REAL250004999446	0	35	-1.0	-45.51	303.44	-1.81	-47.32
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=N1	REAL250004999446	1	36	0.0	-46.75	303.23	-1.83	-48.58
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999447	0	38	-1.0	-48.84	319.45	-1.19	-50.03
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999447	1	39	0.0	-46.51	322.56	-0.88	-47.39
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=N1	REAL250004999448	0	35	0.0	-70.89	305.22	-0.41	-71.30
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C=N1	REAL250004999449	0	37	0.0	-41.37	313.03	-0.11	-41.48
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C=N1	REAL250004999450	0	35	0.0	-63.28	303.57	-1.62	-64.90
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)C=N1	REAL250004999450	1	34	-1.0	-51.06	300.40	-2.98	-54.04
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999451	0	33	0.0	-43.47	292.29	-1.04	-44.51
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250004999452	0	34	0.0	-66.78	296.73	-2.01	-68.79
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999453	0	35	-1.0	-45.74	308.80	-1.97	-47.71
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999453	1	36	0.0	-47.19	309.93	-1.67	-48.86
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CSCN2)C=N1	REAL250004999454	0	31	-1.0	-47.47	291.81	-2.37	-49.84
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)C=N1	REAL250004999454	1	32	0.0	-42.02	294.57	-1.16	-43.18
CCN1C=C(S(=O)(=O)[N-]C(=O)C(N)CCOC)C=N1	REAL250004999455	0	36	-1.0	-49.91	319.02	-3.71	-53.62
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCOC)C=N1	REAL250004999455	1	37	0.0	-49.48	322.11	-3.38	-52.86
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C)C=N1	REAL250004999456	0	33	0.0	-43.76	287.49	-1.39	-45.15
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999457	0	38	-1.0	-48.71	328.34	-1.22	-49.93
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999457	1	39	0.0	-47.20	331.43	-0.89	-48.09
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=N1	REAL250004999458	0	33	0.0	-62.65	287.81	-2.54	-65.19
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C=N1	REAL250004999459	0	37	0.0	-57.79	312.04	-0.71	-58.50
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=N1	REAL250004999460	0	33	0.0	-45.64	287.57	-2.36	-48.00
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=N1	REAL250004999461	0	33	0.0	-44.78	287.57	-2.36	-47.14
CCN1C=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C=N1	REAL250004999462	0	39	0.0	-44.69	322.68	-1.05	-45.74
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)C=N1	REAL250004999463	0	32	-1.0	-51.80	298.57	-1.22	-53.02
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=N1	REAL250004999464	0	33	-1.0	-47.36	292.21	-2.18	-49.54
CCN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=N1	REAL250004999464	1	34	0.0	-49.98	294.12	-1.86	-51.84
CCN1C=C(S(=O)(=O)[N-]C(=O)C2COCCN2)C=N1	REAL250004999465	0	34	-1.0	-47.36	299.66	-3.95	-51.31
CCN1C=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)C=N1	REAL250004999465	1	35	0.0	-42.11	302.66	-2.56	-44.67
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C=N1	REAL250004999466	0	37	0.0	-46.64	311.93	-0.44	-47.08
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)C=N1	REAL250004999467	0	34	-1.0	-47.33	299.66	-3.95	-51.28
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)C=N1	REAL250004999467	1	35	0.0	-42.01	302.65	-2.56	-44.57
CCN1C=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=N1	REAL250004999468	0	34	0.0	-63.13	304.22	-2.74	-65.87
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C=N1	REAL250004999469	0	39	0.0	-63.95	326.02	-1.46	-65.41
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=N1	REAL250004999470	0	36	0.0	-65.32	309.89	-1.70	-67.02
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=N1	REAL250004999471	0	36	0.0	-42.31	302.85	-1.73	-44.04
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)C=N1	REAL250004999472	0	34	0.0	-80.21	312.36	-2.06	-82.27
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)C=N1	REAL250004999472	1	33	-1.0	-52.11	308.90	-2.45	-54.56
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)C=N1	REAL250004999473	0	38	0.0	-45.56	318.05	-0.26	-45.82
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)C=N1	REAL250004999474	0	34	0.0	-57.60	298.73	-1.18	-58.78
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999475	0	32	-1.0	-48.75	285.35	-2.77	-51.52
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999475	1	33	0.0	-46.74	288.43	-2.44	-49.18
CCN1C=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C=N1	REAL250004999476	0	37	0.0	-42.81	313.33	-0.61	-43.42
CCN1C=C(S(=O)(=O)[N-]C(=O)C(N)COC)C=N1	REAL250004999477	0	33	-1.0	-46.70	299.76	-4.45	-51.15
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)C=N1	REAL250004999478	0	38	0.0	-60.94	323.02	-0.02	-60.96
CCN1C=C(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)C=N1	REAL250004999479	0	32	-1.0	-47.55	297.63	-2.53	-50.08
CCN1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C=N1	REAL250004999480	0	39	0.0	-69.92	316.87	-1.21	-71.13
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)C=N1	REAL250004999481	0	38	0.0	-68.99	325.43	0.09	-68.90
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=N1	REAL250004999482	0	34	0.0	-55.53	295.17	-1.49	-57.02
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)C=N1	REAL250004999483	0	34	0.0	-65.87	300.53	-2.94	-68.81
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999484	0	32	0.0	-45.39	298.04	-0.55	-45.94
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999484	1	31	-1.0	-48.93	295.06	-1.93	-50.86
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)C=N1	REAL250004999485	0	33	-1.0	-47.82	303.89	-1.36	-49.18
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)C=N1	REAL250004999486	0	33	-1.0	-58.56	307.08	-1.88	-60.44
CCN1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C=N1	REAL250004999487	0	39	0.0	-42.81	331.57	0.39	-42.42
CCN1C=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCC2)C=N1	REAL250004999488	0	37	0.0	-48.31	310.04	-0.17	-48.48
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999489	0	36	0.0	-42.04	309.17	-0.55	-42.59
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999490	0	39	0.0	-41.74	330.67	0.22	-41.52
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C=N1	REAL250004999491	0	37	0.0	-40.13	320.92	0.17	-39.96
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C=N1	REAL250004999492	0	37	0.0	-65.32	312.94	-0.40	-65.72
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C=N1	REAL250004999493	0	35	0.0	-63.27	303.57	-1.62	-64.89
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)C=N1	REAL250004999493	1	34	-1.0	-51.10	300.40	-2.97	-54.07
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)C=N1	REAL250004999494	0	32	-1.0	-56.38	299.61	-1.32	-57.70
CCN1C=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C=N1	REAL250004999495	0	37	0.0	-46.12	312.39	-1.25	-47.37
CCN1C=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)C=N1	REAL250004999496	0	36	-1.0	-48.86	318.40	-1.26	-50.12
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C=N1	REAL250004999496	1	37	0.0	-45.25	321.54	-0.94	-46.19
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)C=N1	REAL250004999497	0	31	-1.0	-54.58	294.32	-3.18	-57.76
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C=N1	REAL250004999498	0	35	0.0	-64.56	303.57	-1.61	-66.17
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)C=N1	REAL250004999498	1	34	-1.0	-51.28	300.39	-2.98	-54.26
CCN1C=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)C=N1	REAL250004999499	0	36	-1.0	-46.21	313.78	-1.47	-47.68
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C=N1	REAL250004999499	1	37	0.0	-48.02	316.31	-1.11	-49.13
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C)C=N1	REAL250004999500	0	36	0.0	-57.67	309.55	-0.66	-58.33
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999501	0	36	0.0	-43.68	306.34	-0.66	-44.34
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=N1	REAL250004999502	0	34	0.0	-66.52	296.16	-2.04	-68.56
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=N1	REAL250004999503	0	36	0.0	-63.86	304.11	-1.93	-65.79
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)C=N1	REAL250004999504	0	32	-1.0	-57.85	299.47	-2.18	-60.03
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCC[NH2+]C)C=N1	REAL250004999505	0	39	0.0	-67.22	335.16	0.24	-66.98
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)C=N1	REAL250004999506	0	31	-1.0	-46.73	291.99	-2.53	-49.26
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)C=N1	REAL250004999506	1	32	0.0	-42.99	294.37	-1.17	-44.16
CCN1C=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C=N1	REAL250004999507	0	37	0.0	-45.80	308.42	-0.37	-46.17
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)C=N1	REAL250004999508	0	33	-1.0	-49.33	303.08	-6.63	-55.96
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C=N1	REAL250004999509	0	35	0.0	-43.65	299.64	-3.80	-47.45
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC)C=N1	REAL250004999510	0	37	0.0	-42.61	320.47	-3.24	-45.85
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)C=N1	REAL250004999511	0	38	0.0	-44.44	308.48	0.59	-43.85
CCN1C=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=N1	REAL250004999512	0	33	-1.0	-49.49	292.81	-1.83	-51.32
CCN1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=N1	REAL250004999512	1	34	0.0	-49.82	295.98	-1.72	-51.54
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=N1	REAL250004999513	0	36	0.0	-68.82	309.09	-1.91	-70.73
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C)C=N1	REAL250004999514	0	33	0.0	-43.88	287.49	-1.39	-45.27
CCN1C=C(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)C=N1	REAL250004999515	0	34	0.0	-49.75	300.40	-0.90	-50.65
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999516	0	38	-1.0	-45.77	330.29	-1.19	-46.96
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999516	1	39	0.0	-47.22	331.43	-0.89	-48.11
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)C=N1	REAL250004999517	0	32	-1.0	-50.19	298.95	-1.20	-51.39
CCN1C=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)C=N1	REAL250004999518	0	36	-1.0	-49.11	308.59	-1.10	-50.21
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C=N1	REAL250004999519	0	37	0.0	-70.06	313.86	-1.42	-71.48
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=N1	REAL250004999520	0	32	0.0	-65.77	287.63	-1.30	-67.07
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=N1	REAL250004999521	0	35	0.0	-64.91	302.81	-0.38	-65.29
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999522	0	33	-1.0	-48.40	299.61	-2.25	-50.65
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999522	1	34	0.0	-44.45	302.75	-1.92	-46.37
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=N1	REAL250004999523	0	33	-1.0	-51.38	292.59	-5.76	-57.14
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=N1	REAL250004999524	0	33	-1.0	-51.38	292.59	-5.76	-57.14
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C=N1	REAL250004999525	0	37	0.0	-61.80	311.38	-0.44	-62.24
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)C=N1	REAL250004999526	0	34	0.0	-54.97	308.77	-2.11	-57.08
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)C=N1	REAL250004999526	1	33	-1.0	-53.64	305.30	-2.52	-56.16
CCN1C=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])C=N1	REAL250004999527	0	34	0.0	-75.09	314.95	-1.85	-76.94
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C=N1	REAL250004999528	0	37	0.0	-42.83	313.32	-0.61	-43.44
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C=N1	REAL250004999529	0	37	0.0	-44.00	317.51	-0.82	-44.82
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)C=N1	REAL250004999530	0	34	0.0	-52.52	307.14	-2.17	-54.69
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)C=N1	REAL250004999531	0	38	-1.0	-50.35	315.51	-1.65	-52.00
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C=N1	REAL250004999531	1	39	0.0	-47.42	317.82	-1.28	-48.70
CCN1C=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])C=N1	REAL250004999532	0	37	0.0	-68.41	325.17	-3.03	-71.44
CCN1C=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)C=N1	REAL250004999533	0	38	0.0	-45.44	321.38	0.40	-45.04
CCN1C=C(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)C=N1	REAL250004999534	0	33	-1.0	-53.92	306.85	-2.28	-56.20
CCN1C=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C=N1	REAL250004999535	0	37	0.0	-67.09	320.86	-1.23	-68.32
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C=N1	REAL250004999536	0	37	0.0	-71.60	317.57	-1.30	-72.90
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C=N1	REAL250004999537	0	37	0.0	-55.83	312.74	-1.48	-57.31
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999538	0	39	0.0	-64.95	328.34	-0.88	-65.83
CCN1C=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C=N1	REAL250004999539	0	37	0.0	-64.73	318.82	-0.98	-65.71
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999540	0	36	0.0	-54.63	313.84	-0.50	-55.13
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC)C=N1	REAL250004999541	0	36	-1.0	-48.22	317.77	-3.54	-51.76
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)C=N1	REAL250004999542	0	34	-1.0	-47.60	300.95	-1.69	-49.29
CCN1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=N1	REAL250004999542	1	35	0.0	-50.45	304.38	-1.43	-51.88
CCN1C=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=N1	REAL250004999543	0	33	0.0	-66.81	298.39	-2.39	-69.20
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)C=N1	REAL250004999544	0	33	-1.0	-57.88	304.88	-2.45	-60.33
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999545	0	37	0.0	-54.23	326.64	0.06	-54.17
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=N1	REAL250004999546	0	30	-1.0	-49.85	280.11	-2.11	-51.96
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)C=N1	REAL250004999547	0	32	-1.0	-53.11	303.39	-3.22	-56.33
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)C=N1	REAL250004999547	1	33	0.0	-83.94	306.86	-2.82	-86.76
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C=N1	REAL250004999548	0	37	0.0	-64.44	314.66	-1.47	-65.91
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=N1	REAL250004999549	0	35	0.0	-69.69	309.01	-1.31	-71.00
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=N1	REAL250004999550	0	30	-1.0	-51.09	279.41	-2.11	-53.20
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCON)C=N1	REAL250004999551	0	33	-1.0	-49.86	301.65	-2.39	-52.25
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)C=N1	REAL250004999552	0	34	0.0	-69.79	311.10	-3.94	-73.73
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)C=N1	REAL250004999552	1	34	0.0	-86.24	311.01	-3.92	-90.16
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)C=N1	REAL250004999552	1	33	-1.0	-47.31	307.64	-4.34	-51.65
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)COC)C=N1	REAL250004999553	0	33	-1.0	-47.09	299.75	-4.45	-51.54
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C=N1	REAL250004999554	0	39	0.0	-43.70	322.68	-1.06	-44.76
CCN1C=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C=N1	REAL250004999555	0	39	0.0	-43.34	320.18	-0.96	-44.30
CCN1C=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)C=N1	REAL250004999556	0	38	0.0	-47.99	324.86	-0.26	-48.25
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)C=N1	REAL250004999557	0	33	-1.0	-51.73	295.57	-1.37	-53.10
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)C=N1	REAL250004999558	0	38	0.0	-65.72	322.01	0.10	-65.62
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999559	0	36	0.0	-44.74	306.02	-1.56	-46.30
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999560	0	36	0.0	-43.88	306.02	-1.56	-45.44
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C=N1	REAL250004999561	0	37	0.0	-56.58	312.91	-1.43	-58.01
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=N1	REAL250004999562	0	29	-1.0	-44.85	272.62	-3.43	-48.28
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999563	0	36	-1.0	-45.05	322.13	-3.54	-48.59
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999564	0	35	-1.0	-48.85	306.84	-2.00	-50.85
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(CC)N=C1	REAL250004999564	1	36	0.0	-47.29	309.93	-1.67	-48.96
CCN1C=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])C=N1	REAL250004999565	0	36	0.0	-69.54	310.02	-1.78	-71.32
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C=N1	REAL250004999566	0	37	0.0	-46.27	312.87	-1.11	-47.38
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=N1	REAL250004999567	0	31	0.0	-64.41	280.77	-2.47	-66.88
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)C=N1	REAL250004999568	0	38	0.0	-60.77	319.43	-1.10	-61.87
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)C=N1	REAL250004999569	0	38	0.0	-71.89	318.56	-0.06	-71.95
CCN1C=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)C=N1	REAL250004999570	0	38	0.0	-70.08	317.67	0.28	-69.80
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C=N1	REAL250004999571	0	37	0.0	-66.66	315.98	-1.49	-68.15
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)C=N1	REAL250004999572	0	38	0.0	-70.74	325.77	-0.57	-71.31
CCN1C=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)C=N1	REAL250004999573	0	38	0.0	-53.13	318.76	-0.10	-53.23
CCN1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)C=N1	REAL250004999574	0	38	0.0	-56.69	323.36	-0.02	-56.71
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=N1	REAL250004999575	0	35	0.0	-76.83	307.79	-1.29	-78.12
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=N1	REAL250004999576	0	35	0.0	-59.78	302.99	-0.59	-60.37
CCN1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)C=N1	REAL250004999577	0	38	0.0	-42.80	315.21	0.06	-42.74
CCN1C=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C=N1	REAL250004999578	0	37	0.0	-57.78	313.96	-0.54	-58.32
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999579	0	38	0.0	-69.00	315.50	-1.06	-70.06
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)CC1	REAL250004999580	0	36	0.0	-49.77	309.93	-1.21	-50.98
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999581	0	38	0.0	-42.73	310.51	-1.03	-43.76
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999582	0	36	0.0	-58.38	306.70	-1.08	-59.46
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1CCC[NH2+]1	REAL250004999583	0	36	0.0	-42.46	302.47	-0.30	-42.76
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999584	0	35	0.0	-67.01	301.82	-1.72	-68.73
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999585	0	31	-1.0	-45.80	276.58	-2.86	-48.66
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999585	1	32	0.0	-47.35	279.89	-2.54	-49.89
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999586	0	37	-1.0	-50.19	310.10	-1.44	-51.63
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999586	1	38	0.0	-46.28	313.15	-1.12	-47.40
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999587	0	38	0.0	-72.20	323.32	-0.93	-73.13
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999588	0	34	-1.0	-49.25	295.23	-2.06	-51.31
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999588	1	35	0.0	-45.40	298.32	-1.73	-47.13
NOCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999589	0	29	-1.0	-50.42	269.11	-2.10	-52.52
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999590	0	32	0.0	-44.21	280.51	-1.18	-45.39
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)CC1	REAL250004999591	0	32	-1.0	-49.17	285.82	-1.94	-51.11
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999592	0	35	0.0	-56.47	302.07	-0.63	-57.10
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999593	0	35	0.0	-44.27	297.48	-1.65	-45.92
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1CC[NH2+]C1	REAL250004999594	0	36	0.0	-58.25	303.52	-0.52	-58.77
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999595	0	38	0.0	-40.81	319.36	0.18	-40.63
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999596	0	36	0.0	-40.32	312.16	0.38	-39.94
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999597	0	31	-1.0	-48.96	276.56	-2.86	-51.82
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999597	1	32	0.0	-46.60	279.47	-2.47	-49.07
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999598	0	35	0.0	-42.72	297.38	-0.67	-43.39
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999599	0	37	-1.0	-50.07	310.48	-1.42	-51.49
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999599	1	38	0.0	-45.86	313.53	-1.12	-46.98
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)[C@@H]1CCC[NH2+]1	REAL250004999600	0	36	0.0	-43.39	303.65	-0.35	-43.74
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999601	0	31	-1.0	-48.87	276.56	-2.86	-51.73
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999601	1	32	0.0	-46.71	279.48	-2.47	-49.18
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999602	0	37	-1.0	-45.85	313.33	-1.10	-46.95
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999602	1	38	0.0	-46.12	313.10	-1.12	-47.24
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999603	0	35	0.0	-42.72	302.19	-0.33	-43.05
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)C1	REAL250004999604	0	36	0.0	-67.07	306.65	-1.30	-68.37
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999605	0	37	-1.0	-49.42	316.75	-1.29	-50.71
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999605	1	38	0.0	-46.04	319.84	-0.96	-47.00
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999606	0	35	0.0	-43.10	297.39	-0.67	-43.77
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999607	0	35	0.0	-62.44	297.72	-1.82	-64.26
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999608	0	35	0.0	-44.23	297.46	-1.65	-45.88
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999609	0	35	0.0	-43.99	297.46	-1.65	-45.64
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)CCC1	REAL250004999610	0	35	-1.0	-47.83	302.11	-1.46	-49.29
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)CCC1	REAL250004999610	1	36	0.0	-48.97	304.01	-1.15	-50.12
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999611	0	38	0.0	-65.56	319.79	-0.98	-66.54
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999612	0	38	0.0	-60.54	312.39	-1.33	-61.87
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999613	0	34	-1.0	-49.29	295.23	-2.06	-51.35
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999613	1	35	0.0	-45.23	298.32	-1.73	-46.96
CC1(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)C[NH2+]C1	REAL250004999614	0	36	0.0	-55.00	305.07	-0.78	-55.78
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999615	0	34	0.0	-44.68	307.94	0.17	-44.51
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999615	1	33	-1.0	-49.34	304.96	-1.21	-50.55
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999616	0	38	0.0	-41.34	319.08	0.17	-41.17
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999617	0	38	0.0	-57.34	319.46	0.05	-57.29
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999618	0	38	0.0	-42.58	316.25	0.05	-42.53
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)C1	REAL250004999619	0	36	0.0	-65.14	306.05	-1.33	-66.47
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999620	0	38	0.0	-63.49	314.01	-1.20	-64.69
NC(C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1CC1	REAL250004999621	0	35	-1.0	-47.01	308.08	-1.32	-48.33
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1CC1	REAL250004999621	1	36	0.0	-45.69	309.02	-0.85	-46.54
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999622	0	38	0.0	-68.77	319.00	-1.20	-69.97
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999623	0	35	0.0	-42.70	297.38	-0.67	-43.37
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C3COCC3=C2)CC1	REAL250004999624	0	36	0.0	-47.71	308.12	0.26	-47.45
O=C([N-]S(=O)(=O)C1=CC=C2COCC2=C1)C1=CC[NH2+]C1	REAL250004999625	0	34	0.0	-65.19	297.51	-0.59	-65.78
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999626	0	35	-1.0	-45.89	310.52	-1.51	-47.40
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999626	1	36	0.0	-43.24	312.65	-1.21	-44.45
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999627	0	38	0.0	-54.21	323.75	0.22	-53.99
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999628	0	32	-1.0	-50.17	289.99	-1.41	-51.58
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999629	0	32	-1.0	-51.61	289.29	-1.39	-53.00
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999630	0	38	0.0	-43.28	315.91	-0.85	-44.13
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999631	0	38	0.0	-43.00	315.91	-0.85	-43.85
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999632	0	31	-1.0	-44.59	282.51	-2.72	-47.31
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999633	0	37	-1.0	-49.38	316.73	-1.29	-50.67
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999633	1	38	0.0	-45.70	319.82	-0.96	-46.66
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C2COCC2=C1	REAL250004999634	0	33	0.0	-63.63	290.66	-1.76	-65.39
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250004999635	0	41	0.0	-45.26	328.83	-2.21	-47.47
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250004999635	1	40	-1.0	-46.87	327.26	-2.75	-49.62
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250004999636	0	41	0.0	-44.32	330.27	-2.44	-46.76
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250004999636	1	40	-1.0	-44.15	329.18	-2.70	-46.85
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999637	0	41	0.0	-42.15	330.80	-2.04	-44.19
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250004999638	0	39	0.0	-40.70	316.24	-1.48	-42.18
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999639	0	41	0.0	-41.64	330.80	-2.04	-43.68
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250004999640	0	42	0.0	-41.77	332.05	0.17	-41.60
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250004999641	0	40	0.0	-71.85	327.08	-1.96	-73.81
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CCCC1	REAL250004999642	0	42	0.0	-48.13	329.62	-0.86	-48.99
COCCN(C)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250004999643	0	40	0.0	-47.23	320.80	-1.21	-48.44
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250004999644	0	35	-1.0	-50.27	308.26	-2.69	-52.96
COCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250004999645	0	37	0.0	-46.99	306.38	-2.00	-48.99
COCCN(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250004999646	0	40	0.0	-45.95	321.38	-1.40	-47.35
C=CCCC(N)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999647	0	38	-1.0	-46.49	322.93	-2.69	-49.18
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999647	1	39	0.0	-45.50	326.03	-2.36	-47.86
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999648	0	44	0.0	-42.25	352.30	-1.26	-43.51
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999649	0	44	0.0	-41.69	352.30	-1.26	-42.95
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250004999650	0	42	0.0	-58.57	339.12	-0.69	-59.26
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250004999651	0	39	0.0	-55.57	312.02	-1.89	-57.46
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250004999652	0	40	0.0	-71.20	321.00	-0.85	-72.05
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250004999653	0	38	0.0	-67.14	308.88	-3.02	-70.16
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999654	0	44	0.0	-50.45	339.05	-2.30	-52.75
COCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250004999655	0	42	0.0	-59.42	332.99	-1.53	-60.95
COCCN(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250004999656	0	36	0.0	-48.61	303.23	-3.17	-51.78
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250004999657	0	38	0.0	-41.80	307.25	-3.08	-44.88
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250004999658	0	37	0.0	-77.90	311.01	-2.66	-80.56
COCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250004999659	0	39	0.0	-44.97	317.86	-2.20	-47.17
COCCN(C)S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250004999660	0	44	0.0	-44.28	339.42	-1.49	-45.77
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250004999661	0	39	0.0	-50.89	334.10	-2.41	-53.30
COCCN(C)S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250004999661	1	38	-1.0	-45.00	332.97	-2.72	-47.72
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250004999662	0	42	0.0	-67.55	331.70	-2.01	-69.56
CCC1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CCC[NH2+]1	REAL250004999663	0	42	0.0	-45.56	330.28	-0.38	-45.94
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)N(C)CCOC)C1	REAL250004999664	0	39	0.0	-58.76	321.05	-1.49	-60.25
COCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250004999665	0	36	0.0	-75.88	315.95	-3.30	-79.18
COCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250004999665	1	35	-1.0	-51.00	312.49	-3.71	-54.71
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250004999666	0	35	-1.0	-46.67	303.03	-3.21	-49.88
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250004999667	0	39	0.0	-68.73	321.39	-3.65	-72.38
COCCN(C)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250004999668	0	39	0.0	-58.62	321.88	-2.46	-61.08
COCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250004999669	0	40	0.0	-82.13	331.81	-1.93	-84.06
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999670	0	42	0.0	-55.99	336.00	-1.00	-56.99
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250004999671	0	39	0.0	-70.10	321.24	-2.48	-72.58
COCCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250004999672	0	39	0.0	-52.31	320.09	-1.68	-53.99
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250004999673	0	40	0.0	-51.25	323.61	-4.46	-55.71
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250004999674	0	41	-1.0	-45.42	345.07	-3.99	-49.41
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC(C)C	REAL250004999674	1	42	0.0	-39.63	348.19	-3.66	-43.29
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250004999675	0	39	0.0	-41.02	312.49	-2.19	-43.21
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004999676	0	42	0.0	-71.06	336.05	-1.79	-72.85
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250004999677	0	42	0.0	-46.03	324.51	-1.97	-48.00
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250004999678	0	42	0.0	-58.00	328.77	-2.23	-60.23
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250004999679	0	42	0.0	-68.71	336.42	-1.96	-70.67
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250004999680	0	42	0.0	-62.13	335.78	-0.98	-63.11
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250004999681	0	36	0.0	-59.82	300.76	-2.79	-62.61
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250004999682	0	40	0.0	-63.93	322.53	-2.96	-66.89
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250004999683	0	37	0.0	-45.76	306.38	-1.27	-47.03
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250004999684	0	37	0.0	-44.05	303.01	-3.22	-47.27
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999685	0	35	-1.0	-45.19	318.48	-2.94	-48.13
COCCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250004999686	0	42	0.0	-52.53	348.80	-0.19	-52.72
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250004999687	0	34	-1.0	-49.54	303.09	-7.22	-56.76
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250004999687	1	35	0.0	-56.06	306.55	-6.82	-62.88
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250004999688	0	37	0.0	-41.21	300.43	-1.86	-43.07
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250004999689	0	42	0.0	-56.60	336.92	-0.86	-57.46
COCCN(C)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250004999690	0	40	0.0	-38.09	312.96	-0.19	-38.28
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250004999691	0	40	0.0	-62.21	314.35	-1.37	-63.58
COCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250004999692	0	40	0.0	-49.56	321.90	-0.61	-50.17
COCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCCN2	REAL250004999692	1	39	-1.0	-49.96	319.19	-2.15	-52.11
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250004999693	0	36	0.0	-40.93	296.56	-2.25	-43.18
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250004999694	0	39	0.0	-65.27	314.70	-1.68	-66.95
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250004999695	0	35	-1.0	-52.71	306.89	-1.56	-54.27
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250004999696	0	35	-1.0	-52.83	306.86	-1.53	-54.36
COCCN(C)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250004999697	0	35	0.0	-65.19	295.20	-3.68	-68.87
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250004999698	0	39	0.0	-59.23	314.66	-1.70	-60.93
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250004999699	0	38	0.0	-44.57	307.82	-2.76	-47.33
COCCN(C)S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250004999699	1	37	-1.0	-43.24	306.70	-3.05	-46.29
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250004999700	0	41	0.0	-43.57	330.37	-2.43	-46.00
COCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250004999700	1	40	-1.0	-46.11	326.10	-2.49	-48.60
COCCN(C)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250004999701	0	38	0.0	-70.27	316.69	-2.88	-73.15
COCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250004999702	0	35	-1.0	-47.74	303.88	-7.86	-55.60
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(N)=O	REAL250004999702	1	36	0.0	-38.08	307.08	-7.53	-45.61
CC[C@H](N)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999703	0	34	-1.0	-43.23	290.58	-3.99	-47.22
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999703	1	35	0.0	-44.19	291.71	-3.69	-47.88
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250004999704	0	35	-1.0	-49.06	302.17	-1.22	-50.28
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999705	0	44	0.0	-42.02	347.45	-0.37	-42.39
COCCN(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250004999706	0	44	0.0	-74.34	359.69	-1.32	-75.66
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)(C)C	REAL250004999707	0	41	0.0	-45.24	322.32	-2.27	-47.51
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250004999707	1	40	-1.0	-43.79	321.21	-2.57	-46.36
COCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250004999708	0	39	0.0	-50.71	315.60	-2.62	-53.33
COCCN(C)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250004999709	0	41	0.0	-72.02	338.19	-2.10	-74.12
COCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC1	REAL250004999710	0	33	0.0	-51.24	282.41	-3.62	-54.86
COCCN(C)S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250004999710	1	32	-1.0	-46.90	279.10	-3.90	-50.80
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250004999711	0	42	0.0	-62.99	332.45	-0.94	-63.93
C[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999712	0	35	0.0	-54.69	295.44	-2.59	-57.28
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250004999713	0	37	0.0	-38.50	305.30	-1.52	-40.02
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250004999714	0	39	0.0	-47.86	317.59	-2.14	-50.00
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250004999715	0	35	0.0	-42.45	290.85	-3.61	-46.06
CCCC(C)(N)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999716	0	40	-1.0	-47.76	326.30	-2.68	-50.44
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999716	1	41	0.0	-46.05	328.39	-2.37	-48.42
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250004999717	0	36	0.0	-53.96	295.92	-2.45	-56.41
COCCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250004999718	0	36	0.0	-65.06	311.11	-6.61	-71.67
COCCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250004999718	1	35	-1.0	-44.30	307.81	-7.01	-51.31
COCCN(C)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250004999719	0	41	0.0	-62.84	328.10	-3.80	-66.64
COCCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250004999720	0	39	0.0	-40.99	327.24	-0.73	-41.72
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250004999721	0	42	0.0	-60.51	328.79	-2.19	-62.70
COCCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250004999722	0	39	0.0	-51.30	327.11	-1.03	-52.33
COCCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250004999723	0	38	0.0	-39.08	312.73	-1.77	-40.85
COCCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250004999724	0	41	0.0	-51.48	334.29	-1.21	-52.69
COCCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250004999725	0	36	0.0	-39.02	305.55	-1.58	-40.60
COCCN(C)S(=O)(=O)[N-]C(=O)CNC1CC1	REAL250004999725	1	35	-1.0	-45.55	302.61	-2.88	-48.43
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250004999726	0	39	0.0	-39.61	314.77	-1.42	-41.03
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250004999727	0	39	0.0	-47.20	336.45	-2.46	-49.66
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250004999727	1	38	-1.0	-47.39	333.36	-2.79	-50.18
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999728	0	35	0.0	-42.06	290.67	-2.64	-44.70
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250004999729	0	38	0.0	-45.59	306.83	-3.08	-48.67
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250004999729	1	37	-1.0	-46.44	304.38	-3.08	-49.52
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250004999730	0	36	0.0	-45.20	297.01	-2.09	-47.29
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250004999731	0	39	0.0	-43.68	314.07	-0.57	-44.25
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250004999732	0	39	0.0	-47.95	336.35	-2.47	-50.42
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250004999732	1	38	-1.0	-47.91	333.26	-2.80	-50.71
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250004999733	0	38	0.0	-44.99	306.51	-3.08	-48.07
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250004999733	1	37	-1.0	-47.13	304.64	-3.09	-50.22
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999734	0	40	-1.0	-43.43	324.77	-2.40	-45.83
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999734	1	41	0.0	-44.74	325.84	-2.12	-46.86
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250004999735	0	37	0.0	-73.51	309.34	-1.38	-74.89
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250004999736	0	39	0.0	-39.60	316.22	-1.37	-40.97
COCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250004999737	0	37	0.0	-62.12	306.85	-2.86	-64.98
COCCN(C)S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250004999737	1	36	-1.0	-54.72	302.92	-3.38	-58.10
CC[NH2+]CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999738	0	35	0.0	-41.05	295.57	-2.29	-43.34
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250004999739	0	36	0.0	-65.55	299.91	-3.27	-68.82
CCCC(N)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999740	0	37	-1.0	-46.65	310.12	-3.25	-49.90
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999740	1	38	0.0	-44.68	313.21	-2.92	-47.60
COCCN(C)S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250004999741	0	33	-1.0	-44.48	295.29	-3.79	-48.27
COCCN(C)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250004999741	1	34	0.0	-40.24	297.65	-2.44	-42.68
COCCC(N)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999742	0	38	-1.0	-47.76	322.30	-4.96	-52.72
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999743	0	35	0.0	-41.41	290.77	-2.63	-44.04
CCCCC(N)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999744	0	40	-1.0	-43.47	333.57	-2.44	-45.91
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999744	1	41	0.0	-44.70	334.71	-2.14	-46.84
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250004999745	0	42	0.0	-50.72	332.29	-0.97	-51.69
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250004999746	0	35	0.0	-60.44	291.10	-3.78	-64.22
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250004999747	0	42	0.0	-54.98	328.41	-1.29	-56.27
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250004999748	0	42	0.0	-44.21	328.49	-1.04	-45.25
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250004999749	0	39	0.0	-56.13	315.18	-1.96	-58.09
CCC1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CC[NH2+]C1	REAL250004999750	0	42	0.0	-50.99	329.77	-0.69	-51.68
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250004999751	0	35	0.0	-42.81	290.85	-3.61	-46.42
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250004999752	0	35	0.0	-42.45	290.85	-3.61	-46.06
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250004999753	0	42	0.0	-76.33	335.29	-2.03	-78.36
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250004999754	0	42	0.0	-59.54	328.77	-2.19	-61.73
COCCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250004999755	0	41	0.0	-41.36	325.95	-2.29	-43.65
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250004999756	0	34	-1.0	-50.26	301.75	-2.47	-52.73
COCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250004999757	0	36	0.0	-49.91	297.34	-3.15	-53.06
COCCN(C)S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250004999757	1	35	-1.0	-45.66	295.35	-3.43	-49.09
COCCN(C)S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250004999758	0	36	-1.0	-45.39	303.65	-5.14	-50.53
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250004999759	0	39	0.0	-46.20	314.70	-1.52	-47.72
COCCN(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250004999760	0	40	0.0	-40.44	323.72	-3.07	-43.51
COCCN(C)S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250004999760	1	39	-1.0	-49.17	323.16	-4.21	-53.38
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250004999761	0	36	-1.0	-45.63	305.13	-5.32	-50.95
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250004999762	0	31	-1.0	-50.47	293.19	-3.41	-53.88
COCCN(C)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250004999763	0	36	0.0	-61.14	307.50	-3.99	-65.13
COCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250004999764	0	41	0.0	-61.68	329.65	-2.47	-64.15
COCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250004999765	0	38	0.0	-63.51	313.17	-2.94	-66.45
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250004999766	0	42	0.0	-38.76	326.48	-0.91	-39.67
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250004999767	0	38	0.0	-40.00	306.12	-2.98	-42.98
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250004999768	0	36	0.0	-79.01	315.55	-3.30	-82.31
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250004999768	1	35	-1.0	-52.26	312.08	-3.71	-55.97
COCCN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250004999769	0	40	0.0	-44.21	319.83	-1.39	-45.60
COCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250004999770	0	36	0.0	-55.52	301.96	-2.43	-57.95
COCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250004999771	0	41	0.0	-59.57	327.75	-4.09	-63.66
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999772	0	34	-1.0	-47.03	288.53	-4.03	-51.06
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999772	1	35	0.0	-44.82	291.62	-3.69	-48.51
COCCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250004999773	0	39	0.0	-40.51	316.60	-1.86	-42.37
COCCN(C)S(=O)(=O)[N-]C(=O)C(N)COC	REAL250004999774	0	35	-1.0	-42.56	303.55	-5.76	-48.32
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])COC	REAL250004999774	1	36	0.0	-39.38	306.16	-5.37	-44.75
COCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250004999775	0	40	0.0	-59.19	326.74	-1.31	-60.50
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)F	REAL250004999776	0	35	0.0	-48.34	304.01	-3.43	-51.77
COCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250004999776	1	34	-1.0	-41.52	302.93	-3.73	-45.25
COCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250004999777	0	41	0.0	-68.05	320.14	-2.46	-70.51
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250004999778	0	40	0.0	-57.87	328.66	-1.13	-59.00
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250004999779	0	36	0.0	-54.90	298.36	-2.75	-57.65
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250004999780	0	36	0.0	-61.05	306.13	-4.26	-65.31
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999781	0	34	0.0	-43.01	301.32	-1.79	-44.80
C#CCNCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999781	1	33	-1.0	-46.77	298.33	-3.17	-49.94
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250004999782	0	35	-1.0	-46.31	307.07	-2.61	-48.92
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250004999783	0	35	-1.0	-56.83	310.26	-3.14	-59.97
COCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250004999784	0	43	0.0	-59.61	346.58	-2.73	-62.34
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999785	0	43	-1.0	-46.85	345.49	-2.08	-48.93
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999785	1	44	0.0	-45.33	346.65	-1.58	-46.91
COCCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250004999786	0	41	0.0	-40.39	334.85	-0.85	-41.24
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CCC1	REAL250004999787	0	39	0.0	-47.48	313.19	-1.43	-48.91
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999788	0	38	0.0	-39.70	312.45	-1.79	-41.49
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999789	0	41	0.0	-39.34	333.95	-1.04	-40.38
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250004999790	0	39	0.0	-37.67	322.44	-1.08	-38.75
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)NC1CC1	REAL250004999790	1	38	-1.0	-45.01	321.82	-2.20	-47.21
COCCN(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250004999791	0	40	0.0	-68.84	326.63	-2.34	-71.18
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250004999792	0	42	0.0	-56.57	331.13	-1.07	-57.64
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250004999793	0	39	0.0	-64.16	316.15	-1.65	-65.81
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250004999794	0	37	0.0	-63.40	306.75	-2.87	-66.27
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250004999794	1	36	-1.0	-53.97	300.41	-4.11	-58.08
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250004999795	0	34	-1.0	-54.67	302.80	-2.58	-57.25
COCCN(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250004999796	0	39	0.0	-44.35	314.35	-2.56	-46.91
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250004999797	0	40	0.0	-45.66	320.76	-3.22	-48.88
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250004999797	1	39	-1.0	-45.34	317.68	-4.59	-49.93
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250004999798	0	39	0.0	-44.47	323.15	-2.13	-46.60
COCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250004999798	1	38	-1.0	-43.45	322.70	-2.49	-45.94
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250004999799	0	42	0.0	-64.64	338.64	-0.90	-65.54
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250004999800	0	33	-1.0	-53.01	297.51	-4.43	-57.44
C=CCCCC(N)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999801	0	41	-1.0	-46.43	344.43	-1.91	-48.34
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999801	1	42	0.0	-44.73	347.52	-1.58	-46.31
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250004999802	0	37	0.0	-62.91	306.75	-2.87	-65.78
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250004999802	1	36	-1.0	-49.07	303.66	-4.22	-53.29
COCCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250004999803	0	44	0.0	-40.49	339.36	-1.81	-42.30
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250004999804	0	42	0.0	-53.56	328.33	-1.22	-54.78
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250004999805	0	39	0.0	-44.78	319.61	-2.34	-47.12
COCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250004999805	1	38	-1.0	-46.89	316.57	-2.70	-49.59
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999806	0	38	0.0	-55.49	312.84	-1.91	-57.40
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999807	0	38	0.0	-41.25	309.65	-1.90	-43.15
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250004999808	0	36	0.0	-65.44	300.07	-3.26	-68.70
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250004999809	0	42	0.0	-46.68	327.54	-0.88	-47.56
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250004999810	0	38	0.0	-61.59	307.38	-3.17	-64.76
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250004999811	0	34	-1.0	-55.88	302.75	-3.42	-59.30
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250004999812	0	42	0.0	-67.78	325.50	-0.95	-68.73
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250004999813	0	42	0.0	-40.67	336.08	-0.89	-41.56
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250004999814	0	42	0.0	-55.19	324.82	-1.10	-56.29
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999815	0	41	0.0	-65.15	338.44	-1.01	-66.16
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250004999816	0	44	0.0	-44.93	352.28	-1.62	-46.55
COCCN(C)S(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250004999816	1	43	-1.0	-43.65	351.14	-1.93	-45.58
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250004999817	0	42	0.0	-60.45	337.11	-2.00	-62.45
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250004999818	0	44	0.0	-39.98	339.36	-1.82	-41.80
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250004999819	0	33	-1.0	-41.66	295.41	-3.94	-45.60
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250004999819	1	34	0.0	-40.93	297.55	-2.42	-43.35
COCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250004999820	0	39	0.0	-43.10	311.71	-1.62	-44.72
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250004999821	0	35	-1.0	-47.15	306.27	-7.89	-55.04
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(N)=O	REAL250004999821	1	36	0.0	-38.93	306.98	-7.54	-46.47
COCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250004999822	0	42	0.0	-50.71	335.43	-1.94	-52.65
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250004999823	0	40	0.0	-50.89	318.48	-4.12	-55.01
COCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250004999823	1	39	-1.0	-41.79	324.69	-4.60	-46.39
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999824	0	44	0.0	-41.25	343.97	-1.66	-42.91
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250004999825	0	37	-1.0	-45.22	321.66	-3.97	-49.19
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(=O)OC	REAL250004999825	1	38	0.0	-37.53	324.87	-3.65	-41.18
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250004999826	0	37	0.0	-38.54	302.95	-5.06	-43.60
COCCN(C)S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250004999827	0	37	-1.0	-47.10	311.28	-4.65	-51.75
COCCN(C)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250004999827	1	38	0.0	-44.74	303.10	-3.03	-47.77
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250004999828	0	39	0.0	-40.31	323.75	-4.48	-44.79
COCCN(C)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250004999829	0	40	0.0	-57.42	323.54	-0.93	-58.35
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250004999830	0	36	0.0	-45.36	302.31	-2.81	-48.17
COCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250004999830	1	35	-1.0	-44.35	297.59	-3.05	-47.40
COCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250004999831	0	42	0.0	-51.75	329.68	-2.00	-53.75
COCCN(C)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250004999832	0	42	0.0	-57.73	331.15	-1.49	-59.22
COCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250004999833	0	40	0.0	-54.64	330.75	-4.20	-58.84
COCCN(C)S(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250004999833	1	39	-1.0	-43.72	327.35	-4.47	-48.19
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250004999834	0	40	0.0	-74.28	327.49	-3.20	-77.48
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250004999835	0	38	0.0	-66.85	312.38	-3.16	-70.01
COCCN(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250004999836	0	42	0.0	-58.17	339.24	-0.76	-58.93
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999837	0	35	0.0	-41.43	290.77	-2.64	-44.07
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)CCOC)CC1	REAL250004999838	0	36	0.0	-48.46	301.94	-1.91	-50.37
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999839	0	40	-1.0	-43.93	333.48	-2.45	-46.38
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999839	1	41	0.0	-45.31	334.61	-2.15	-47.46
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250004999840	0	34	-1.0	-48.62	302.13	-2.46	-51.08
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250004999841	0	40	0.0	-48.73	324.81	-5.97	-54.70
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250004999841	1	39	-1.0	-48.98	323.17	-6.21	-55.19
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1(C)CC1	REAL250004999842	0	39	0.0	-44.87	318.93	-2.14	-47.01
COCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250004999842	1	38	-1.0	-45.00	318.89	-2.97	-47.97
COCCN(C)S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250004999843	0	37	-1.0	-46.94	309.57	-5.05	-51.99
COCCN(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250004999843	1	38	0.0	-45.21	313.10	-3.86	-49.07
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250004999844	0	39	0.0	-66.47	316.41	-2.66	-69.13
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250004999845	0	34	0.0	-64.50	290.91	-2.55	-67.05
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250004999846	0	37	0.0	-63.86	306.10	-1.63	-65.49
C=CCC(N)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999847	0	35	-1.0	-46.24	302.89	-3.50	-49.74
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)O	REAL250004999848	0	36	0.0	-46.68	300.66	-6.86	-53.54
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004999848	1	35	-1.0	-45.67	297.82	-6.94	-52.61
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)O	REAL250004999849	0	36	0.0	-46.68	300.66	-6.86	-53.54
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250004999849	1	35	-1.0	-45.67	297.82	-6.94	-52.61
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250004999850	0	39	0.0	-56.86	314.82	-1.72	-58.58
COCCN(C)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250004999851	0	40	0.0	-72.79	332.17	-1.14	-73.93
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250004999852	0	35	-1.0	-51.53	308.59	-3.76	-55.29
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250004999852	1	36	0.0	-51.94	312.05	-3.36	-55.30
COCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250004999853	0	42	0.0	-60.37	335.50	-1.10	-61.47
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250004999854	0	40	0.0	-47.35	330.46	-4.22	-51.57
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250004999854	1	39	-1.0	-46.84	325.17	-4.07	-50.91
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250004999855	0	42	0.0	-42.73	324.93	-0.87	-43.60
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250004999856	0	42	0.0	-59.56	335.51	-1.10	-60.66
COCCN(C)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250004999857	0	36	0.0	-73.11	318.23	-3.09	-76.20
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250004999858	0	39	0.0	-40.53	316.60	-1.86	-42.39
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250004999859	0	39	0.0	-41.03	317.10	-1.87	-42.90
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250004999860	0	39	0.0	-41.47	322.74	-1.29	-42.76
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250004999861	0	42	0.0	-44.85	329.47	-1.00	-45.85
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250004999862	0	36	0.0	-50.20	310.33	-3.43	-53.63
COCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CN)C=CO1	REAL250004999862	1	35	-1.0	-48.78	307.13	-3.84	-52.62
COCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250004999863	0	42	0.0	-44.90	328.57	-1.08	-45.98
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250004999864	0	41	0.0	-46.15	321.07	-2.52	-48.67
COCCN(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250004999865	0	39	0.0	-45.46	320.11	-1.87	-47.33
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250004999866	0	42	0.0	-44.54	328.55	-1.09	-45.63
COCCN(C)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250004999867	0	39	0.0	-66.16	328.45	-4.28	-70.44
COCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250004999868	0	40	0.0	-43.02	324.66	-0.85	-43.87
COCCN(C)S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250004999869	0	35	-1.0	-51.81	310.12	-3.53	-55.34
COCCN(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250004999870	0	40	0.0	-67.46	331.98	-1.96	-69.42
COCCN(C)S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250004999871	0	39	0.0	-65.61	324.13	-2.46	-68.07
COCCN(C)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250004999872	0	42	0.0	-71.49	342.99	-1.70	-73.19
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250004999873	0	39	0.0	-68.23	320.84	-2.55	-70.78
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250004999874	0	39	0.0	-52.47	315.89	-2.74	-55.21
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250004999875	0	37	-1.0	-45.59	324.14	-3.87	-49.46
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250004999876	0	42	0.0	-41.24	335.08	0.10	-41.14
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999877	0	41	0.0	-62.40	331.62	-2.13	-64.53
COCCN(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250004999878	0	39	0.0	-62.91	322.10	-2.23	-65.14
CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999879	0	38	0.0	-52.36	317.12	-1.74	-54.10
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250004999880	0	42	0.0	-71.06	336.05	-1.79	-72.85
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250004999881	0	38	-1.0	-49.19	319.10	-4.84	-54.03
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)OC	REAL250004999881	1	39	0.0	-45.26	322.03	-4.52	-49.78
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250004999882	0	42	0.0	-64.83	335.24	-1.20	-66.03
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250004999883	0	42	0.0	-41.82	336.94	-1.25	-43.07
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250004999884	0	42	0.0	-40.51	337.19	-1.15	-41.66
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250004999885	0	40	0.0	-49.79	324.83	-3.92	-53.71
COCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250004999886	0	37	0.0	-48.95	307.69	-2.69	-51.64
COCCN(C)S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250004999887	0	35	0.0	-65.79	301.67	-3.64	-69.43
COCCN(C)S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250004999888	0	44	0.0	-55.63	341.89	-1.41	-57.04
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250004999889	0	42	0.0	-46.04	334.68	-1.63	-47.67
COCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250004999889	1	41	-1.0	-48.05	328.04	-2.03	-50.08
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250004999890	0	35	-1.0	-56.15	308.06	-3.71	-59.86
COCCN(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250004999891	0	42	0.0	-70.79	335.31	-2.16	-72.95
CCOCCC(N)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999892	0	41	-1.0	-47.58	344.15	-3.99	-51.57
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250004999893	0	42	0.0	-42.12	336.97	-1.23	-43.35
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250004999894	0	40	0.0	-69.51	327.34	-4.08	-73.59
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999895	0	39	0.0	-51.94	329.92	-1.19	-53.13
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250004999896	0	42	0.0	-69.97	331.75	-0.13	-70.10
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250004999897	0	44	0.0	-42.46	341.08	-1.66	-44.12
COCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250004999897	1	43	-1.0	-48.27	339.07	-1.96	-50.23
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250004999898	0	42	0.0	-72.07	334.70	-1.20	-73.27
COCCN(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250004999899	0	41	-1.0	-48.62	339.03	-1.26	-49.88
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250004999900	0	32	-1.0	-49.57	282.59	-3.35	-52.92
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250004999901	0	34	-1.0	-51.51	306.67	-4.47	-55.98
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250004999901	1	35	0.0	-81.73	310.14	-4.06	-85.79
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250004999902	0	39	0.0	-62.07	317.84	-2.73	-64.80
COCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)SC	REAL250004999903	0	39	0.0	-38.08	328.70	-2.65	-40.73
COCCN(C)S(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250004999903	1	38	-1.0	-44.37	326.41	-2.68	-47.05
COCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250004999904	0	37	0.0	-70.52	313.07	-2.33	-72.85
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250004999905	0	32	-1.0	-49.01	282.69	-3.35	-52.36
COCCN(C)S(=O)(=O)[N-]C(=O)CCCON	REAL250004999906	0	35	-1.0	-47.64	304.93	-3.64	-51.28
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250004999907	0	44	0.0	-41.57	347.95	-1.53	-43.10
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250004999908	0	40	0.0	-46.60	321.13	-2.32	-48.92
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250004999908	1	39	-1.0	-45.28	317.96	-3.66	-48.94
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250004999909	0	36	0.0	-67.51	314.39	-5.18	-72.69
COCCN(C)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250004999909	1	36	0.0	-84.69	314.19	-5.18	-89.87
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250004999909	1	35	-1.0	-45.11	310.92	-5.59	-50.70
COCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250004999910	0	42	0.0	-38.26	332.64	-0.67	-38.93
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250004999911	0	35	-1.0	-43.13	303.46	-5.77	-48.90
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC	REAL250004999911	1	36	0.0	-39.87	306.06	-5.38	-45.25
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250004999912	0	41	0.0	-41.33	325.96	-2.30	-43.63
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250004999913	0	41	0.0	-40.56	323.45	-2.20	-42.76
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250004999914	0	42	0.0	-38.06	332.74	-0.66	-38.72
COCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250004999915	0	40	0.0	-45.90	328.15	-1.50	-47.40
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250004999916	0	44	0.0	-43.58	347.83	-1.69	-45.27
COCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250004999917	0	42	0.0	-65.14	332.43	-0.95	-66.09
COCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250004999918	0	35	-1.0	-49.42	298.84	-2.62	-52.04
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250004999919	0	40	0.0	-64.96	323.07	-1.12	-66.08
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250004999920	0	40	0.0	-44.01	315.74	-4.26	-48.27
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999921	0	38	0.0	-42.00	309.30	-2.81	-44.81
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999922	0	38	0.0	-41.50	309.30	-2.81	-44.31
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250004999923	0	39	0.0	-53.99	316.15	-2.70	-56.69
COCCN(C)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250004999924	0	38	0.0	-73.79	318.17	-4.87	-78.66
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999925	0	38	-1.0	-42.59	335.52	-2.66	-45.25
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250004999926	0	31	-1.0	-40.79	276.34	-4.69	-45.48
CCOCC(N)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999927	0	38	-1.0	-42.90	325.41	-4.79	-47.69
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999928	0	37	-1.0	-43.43	312.08	-3.22	-46.65
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCOC	REAL250004999928	1	38	0.0	-44.26	313.21	-2.92	-47.18
COCCN(C)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250004999929	0	42	0.0	-54.68	330.72	-1.31	-55.99
COCCN(C)S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250004999930	0	38	0.0	-67.60	316.77	-3.12	-70.72
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250004999931	0	39	0.0	-49.93	317.25	-1.91	-51.84
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250004999932	0	33	0.0	-65.79	284.71	-3.47	-69.26
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250004999933	0	40	0.0	-56.26	322.64	-2.35	-58.61
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250004999934	0	40	0.0	-67.29	322.03	-1.31	-68.60
COCCN(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250004999935	0	40	0.0	-67.72	328.13	-4.27	-71.99
COCCN(C)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250004999936	0	40	0.0	-68.24	320.92	-0.99	-69.23
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250004999937	0	39	0.0	-66.10	319.17	-2.75	-68.85
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250004999938	0	40	0.0	-73.09	329.02	-1.03	-74.12
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250004999939	0	42	0.0	-53.90	332.02	-1.35	-55.25
COCCN(C)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250004999940	0	42	0.0	-66.19	336.72	-2.13	-68.32
COCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250004999941	0	40	0.0	-52.33	321.95	-1.36	-53.69
COCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250004999942	0	40	0.0	-54.92	326.64	-1.28	-56.20
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250004999943	0	39	0.0	-76.97	325.41	-2.53	-79.50
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250004999944	0	39	0.0	-72.31	327.23	-2.22	-74.53
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250004999945	0	37	0.0	-75.59	310.97	-2.54	-78.13
COCCN(C)S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250004999946	0	37	0.0	-57.62	306.27	-1.83	-59.45
COCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250004999947	0	39	-1.0	-50.77	320.02	-3.29	-54.06
COCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250004999948	0	40	0.0	-41.50	320.72	-1.31	-42.81
COCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250004999949	0	39	0.0	-56.30	317.26	-1.75	-58.05
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=N1	REAL250004999950	0	38	0.0	-47.88	321.78	-0.23	-48.11
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=N1	REAL250004999951	0	39	0.0	-68.99	324.27	-1.25	-70.24
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=N1	REAL250004999952	0	37	0.0	-49.97	318.72	-1.39	-51.36
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=N1	REAL250004999953	0	39	0.0	-42.90	319.29	-1.22	-44.12
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=N1	REAL250004999954	0	38	0.0	-78.47	326.40	-0.88	-79.35
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=N1	REAL250004999955	0	37	0.0	-58.80	315.50	-1.26	-60.06
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=N1	REAL250004999956	0	38	0.0	-45.37	317.11	-0.04	-45.41
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=N1	REAL250004999957	0	38	0.0	-42.82	315.87	-0.10	-42.92
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=N1	REAL250004999958	0	37	0.0	-43.10	311.25	-0.48	-43.58
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=N1	REAL250004999959	0	36	0.0	-66.99	310.59	-1.91	-68.90
CC(N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999960	0	32	-1.0	-45.13	285.34	-3.05	-48.18
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999960	1	33	0.0	-47.42	288.65	-2.73	-50.15
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999961	0	38	-1.0	-45.97	320.82	-1.61	-47.58
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999961	1	39	0.0	-46.37	321.90	-1.31	-47.68
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=N1	REAL250004999962	0	39	0.0	-72.01	332.09	-1.11	-73.12
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999963	0	35	-1.0	-48.56	304.03	-2.25	-50.81
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999963	1	36	0.0	-45.88	307.11	-1.92	-47.80
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CON)C=N1	REAL250004999964	0	30	-1.0	-49.68	277.88	-2.29	-51.97
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999965	0	33	0.0	-44.55	289.28	-1.37	-45.92
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=N1	REAL250004999966	0	33	-1.0	-48.24	294.60	-2.12	-50.36
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999967	0	36	0.0	-56.60	310.83	-0.82	-57.42
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=N1	REAL250004999968	0	38	0.0	-43.53	321.33	0.15	-43.38
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999969	0	36	0.0	-45.25	306.25	-1.84	-47.09
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=N1	REAL250004999970	0	37	0.0	-58.87	312.31	-0.71	-59.58
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999971	0	39	0.0	-41.21	328.13	-0.01	-41.22
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=N1	REAL250004999972	0	37	0.0	-41.08	320.95	0.19	-40.89
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=N1	REAL250004999973	0	32	-1.0	-45.13	285.36	-3.05	-48.18
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=N1	REAL250004999973	1	33	0.0	-47.51	288.67	-2.73	-50.24
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999974	0	36	0.0	-43.50	306.18	-0.86	-44.36
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999975	0	38	-1.0	-46.05	321.22	-1.60	-47.65
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999975	1	39	0.0	-46.41	322.33	-1.30	-47.71
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=N1	REAL250004999976	0	37	0.0	-43.85	312.44	-0.54	-44.39
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=N1	REAL250004999977	0	32	-1.0	-48.18	285.36	-3.05	-51.23
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=N1	REAL250004999977	1	33	0.0	-47.88	288.67	-2.73	-50.61
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999978	0	38	-1.0	-45.28	322.14	-1.28	-46.56
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999978	1	39	0.0	-46.65	323.24	-0.99	-47.64
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=N1	REAL250004999979	0	38	0.0	-71.00	324.09	0.14	-70.86
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999980	0	36	0.0	-43.12	310.96	-0.52	-43.64
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250004999981	0	37	0.0	-67.34	315.40	-1.49	-68.83
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999982	0	38	-1.0	-45.53	327.47	-1.45	-46.98
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999982	1	39	0.0	-46.29	328.60	-1.15	-47.44
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999983	0	36	0.0	-43.45	306.17	-0.87	-44.32
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=N1	REAL250004999984	0	36	0.0	-62.50	306.49	-2.01	-64.51
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=N1	REAL250004999985	0	36	0.0	-44.46	306.24	-1.84	-46.30
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=N1	REAL250004999986	0	36	0.0	-45.23	306.25	-1.84	-47.07
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=N1	REAL250004999987	0	36	-1.0	-47.01	310.88	-1.65	-48.66
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=N1	REAL250004999987	1	37	0.0	-50.28	312.80	-1.34	-51.62
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=N1	REAL250004999988	0	37	0.0	-63.32	322.89	-2.22	-65.54
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999989	0	39	0.0	-65.03	328.56	-1.17	-66.20
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=N1	REAL250004999990	0	39	0.0	-42.96	321.51	-1.21	-44.17
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999991	0	35	-1.0	-48.52	304.03	-2.25	-50.77
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999991	1	36	0.0	-45.88	307.12	-1.92	-47.80
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999992	0	36	-1.0	-44.85	318.95	-3.99	-48.84
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=N1	REAL250004999993	0	37	0.0	-56.12	313.85	-0.97	-57.09
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999994	0	37	0.0	-64.32	319.22	-2.42	-66.74
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999995	0	35	0.0	-45.03	316.71	-0.02	-45.05
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999995	1	34	-1.0	-48.81	313.73	-1.40	-50.21
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999996	0	39	0.0	-41.78	327.85	-0.03	-41.81
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999997	0	39	0.0	-57.48	328.23	-0.14	-57.62
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250004999998	0	39	0.0	-42.80	325.02	-0.13	-42.93
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=N1	REAL250004999999	0	37	0.0	-66.17	314.83	-1.52	-67.69
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=N1	REAL250005000000	0	39	0.0	-63.53	322.77	-1.40	-64.93
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=N1	REAL250005000001	0	36	-1.0	-45.99	313.08	-1.28	-47.27
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=N1	REAL250005000001	1	37	0.0	-46.23	317.81	-1.03	-47.26
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=N1	REAL250005000002	0	39	0.0	-68.76	327.77	-1.39	-70.15
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250005000003	0	36	0.0	-43.51	306.17	-0.86	-44.37
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)N=C2)CC1	REAL250005000004	0	37	0.0	-49.12	319.08	-0.38	-49.50
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=N1	REAL250005000005	0	35	0.0	-65.45	306.32	-0.78	-66.23
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=N1	REAL250005000006	0	38	0.0	-64.30	321.49	0.14	-64.16
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250005000007	0	36	-1.0	-45.27	319.29	-1.70	-46.97
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250005000007	1	37	0.0	-43.59	321.42	-1.40	-44.99
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=N1	REAL250005000008	0	36	-1.0	-51.38	311.28	-5.23	-56.61
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=N1	REAL250005000009	0	36	-1.0	-51.38	311.28	-5.23	-56.61
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250005000010	0	39	0.0	-54.32	332.52	0.03	-54.29
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)C=N1	REAL250005000011	0	37	-1.0	-47.15	319.62	-1.17	-48.32
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=N1	REAL250005000011	1	38	0.0	-49.03	323.06	-0.91	-49.94
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=N1	REAL250005000012	0	36	0.0	-67.83	317.06	-1.87	-69.70
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=N1	REAL250005000013	0	33	-1.0	-50.87	298.10	-1.58	-52.45
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=N1	REAL250005000014	0	38	0.0	-67.81	327.69	-0.79	-68.60
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=N1	REAL250005000015	0	33	-1.0	-49.55	298.79	-1.60	-51.15
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)CCCON)C=N1	REAL250005000016	0	36	-1.0	-49.63	320.33	-1.87	-51.50
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250005000017	0	36	-1.0	-46.50	318.44	-3.92	-50.42
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)C=N1	REAL250005000018	0	36	-1.0	-51.39	314.24	-0.85	-52.24
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250005000019	0	39	0.0	-43.59	324.70	-1.04	-44.63
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250005000020	0	39	0.0	-44.37	324.70	-1.04	-45.41
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=N1	REAL250005000021	0	32	-1.0	-42.50	291.83	-2.91	-45.41
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250005000022	0	38	-1.0	-45.58	327.48	-1.45	-47.03
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)N=C1	REAL250005000022	1	39	0.0	-46.34	328.62	-1.15	-47.49
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=N1	REAL250005000023	0	34	0.0	-64.18	299.46	-1.94	-66.12
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=N1	REAL250005000024	0	38	0.0	-76.42	326.47	-0.76	-77.18
CC(C)N1C=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=N1	REAL250005000025	0	38	0.0	-59.45	321.69	-0.06	-59.51
CC(N)C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250005000026	0	36	-1.0	-47.90	308.02	-1.78	-49.68
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250005000026	1	37	0.0	-47.12	311.33	-1.46	-48.58
NOCC(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250005000027	0	34	-1.0	-49.26	300.55	-1.03	-50.29
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250005000028	0	37	0.0	-44.28	311.95	-0.11	-44.39
NC1(C(=O)[N-]S(=O)(=O)C2=CN(C3CCCC3)N=C2)CC1	REAL250005000029	0	37	-1.0	-48.03	317.25	-0.86	-48.89
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250005000030	0	36	-1.0	-44.96	308.01	-1.78	-46.74
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250005000030	1	37	0.0	-47.03	310.92	-1.40	-48.43
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250005000031	0	36	-1.0	-47.65	307.71	-1.73	-49.38
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250005000031	1	37	0.0	-47.45	311.32	-1.46	-48.91
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCCC2)N=C1	REAL250005000032	0	38	0.0	-63.22	322.09	-0.68	-63.90
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000033	0	39	-1.0	-45.70	315.60	-1.61	-47.31
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000033	1	40	0.0	-46.36	318.25	-1.14	-47.50
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000034	0	39	-1.0	-45.76	315.60	-1.61	-47.37
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000034	1	40	0.0	-46.31	317.94	-1.13	-47.44
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000035	0	40	0.0	-41.94	317.12	-0.98	-42.92
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000036	0	38	0.0	-40.83	304.64	-0.46	-41.29
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000037	0	40	0.0	-42.39	317.12	-0.98	-43.37
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000038	0	41	0.0	-38.39	321.75	0.35	-38.04
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)[C@H]2C[C@H]21	REAL250005000039	0	39	0.0	-73.53	315.15	-0.89	-74.42
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCC1	REAL250005000040	0	41	0.0	-49.44	316.03	0.25	-49.19
O=C([N-]S(=O)(=O)CC1CCOC1)C12CCC1CC[NH2+]2	REAL250005000041	0	39	0.0	-49.21	307.08	0.12	-49.09
CN1C=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C(N)=N1	REAL250005000042	0	34	-1.0	-53.18	294.57	-1.60	-54.78
O=C([N-]S(=O)(=O)CC1CCOC1)C12CC(C1)C[NH2+]2	REAL250005000043	0	36	0.0	-50.31	294.91	-0.94	-51.25
O=C([N-]S(=O)(=O)CC1CCOC1)C12CCC(C[NH2+]1)C2	REAL250005000044	0	39	0.0	-47.55	307.69	-0.29	-47.84
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000045	0	37	-1.0	-45.35	313.42	-1.62	-46.97
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000045	1	38	0.0	-46.15	314.56	-1.32	-47.47
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000046	0	43	0.0	-42.03	338.62	-0.20	-42.23
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000047	0	43	0.0	-42.45	338.62	-0.20	-42.65
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000048	0	41	0.0	-60.19	325.44	0.40	-59.79
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000049	0	38	0.0	-56.66	305.83	-0.76	-57.42
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CCC[NH2+]CC1	REAL250005000050	0	39	0.0	-73.70	307.33	0.25	-73.45
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000051	0	37	0.0	-68.21	297.41	-2.03	-70.24
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000052	0	43	0.0	-66.80	327.78	-1.20	-68.00
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000053	0	41	0.0	-58.47	318.18	-0.43	-58.90
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250005000054	0	35	0.0	-49.07	289.54	-2.09	-51.16
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000055	0	37	0.0	-61.25	295.75	-2.16	-63.41
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000056	0	36	0.0	-79.87	297.32	-1.53	-81.40
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000057	0	38	0.0	-42.78	302.75	-0.98	-43.76
CC(C)C(C(=O)[N-]S(=O)(=O)CC1CCOC1)C(C)[NH3+]	REAL250005000058	0	43	0.0	-65.61	326.70	-0.92	-66.53
N#CCCCC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000059	0	37	-1.0	-50.51	319.51	-1.70	-52.21
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000059	1	38	0.0	-51.92	322.60	-1.37	-53.29
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000060	0	41	0.0	-68.35	320.72	-1.01	-69.36
CCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC[NH2+]1	REAL250005000061	0	41	0.0	-46.55	315.19	0.58	-45.97
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000062	0	38	0.0	-60.22	309.61	-0.46	-60.68
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=CO1	REAL250005000063	0	35	0.0	-77.94	302.27	-2.19	-80.13
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=CO1	REAL250005000063	1	34	-1.0	-53.18	298.80	-2.59	-55.77
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000064	0	34	-1.0	-48.80	291.65	-2.18	-50.98
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000065	0	38	0.0	-69.35	309.95	-2.68	-72.03
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250005000066	0	38	0.0	-61.05	308.69	-1.30	-62.35
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)CC3CCOC3)(C1)C2	REAL250005000067	0	39	0.0	-84.26	320.62	-0.89	-85.15
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000068	0	41	0.0	-57.12	321.74	0.01	-57.11
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000069	0	38	0.0	-71.15	309.77	-1.45	-72.60
O=C([N-]S(=O)(=O)CC1CCOC1)C(F)C1CC[NH2+]C1	REAL250005000070	0	38	0.0	-63.78	306.83	-0.61	-64.39
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000071	0	39	0.0	-54.27	317.67	-3.23	-57.50
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000072	0	40	-1.0	-45.11	334.21	-3.01	-48.12
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000073	0	38	0.0	-40.84	300.09	-1.34	-42.18
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000074	0	41	0.0	-68.29	323.68	-0.99	-69.28
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000075	0	41	0.0	-46.48	313.06	-1.02	-47.50
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000076	0	41	0.0	-57.22	317.38	-1.21	-58.43
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000077	0	41	0.0	-68.81	322.64	-0.87	-69.68
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)CC[NH2+]1	REAL250005000078	0	41	0.0	-64.06	324.05	0.08	-63.98
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000079	0	35	0.0	-57.09	288.73	-2.02	-59.11
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000080	0	39	0.0	-65.73	308.86	-1.99	-67.72
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005000081	0	36	0.0	-44.90	290.35	-0.84	-45.74
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000082	0	36	0.0	-48.58	289.28	-2.23	-50.81
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000083	0	34	-1.0	-47.01	307.01	-1.90	-48.91
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000084	0	41	0.0	-53.70	337.33	0.84	-52.86
NCC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)N=CO1	REAL250005000085	0	33	-1.0	-55.40	289.40	-6.14	-61.54
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)N=CO1	REAL250005000085	1	34	0.0	-56.59	292.86	-5.74	-62.33
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1(F)F	REAL250005000086	0	35	0.0	-58.80	300.20	-1.90	-60.70
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005000087	0	36	0.0	-42.47	288.42	-0.77	-43.24
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000088	0	41	0.0	-55.41	325.83	-0.07	-55.48
O=C([N-]S(=O)(=O)CC1CCOC1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005000089	0	39	0.0	-36.84	299.92	0.66	-36.18
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005000090	0	39	0.0	-59.64	301.61	-0.44	-60.08
O=C([N-]S(=O)(=O)CC1CCOC1)[C@]12C[C@H]1CCC[NH2+]2	REAL250005000091	0	39	0.0	-49.20	310.17	0.14	-49.06
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCC[NH2+]1	REAL250005000092	0	35	0.0	-42.40	284.40	-1.23	-43.63
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC[NH2+]CC1	REAL250005000093	0	38	0.0	-66.05	301.10	-0.58	-66.63
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250005000094	0	34	-1.0	-54.89	293.31	-0.44	-55.33
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=C1	REAL250005000095	0	34	-1.0	-55.54	293.18	-0.43	-55.97
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000096	0	34	0.0	-66.37	283.73	-2.64	-69.01
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=C1	REAL250005000097	0	38	0.0	-87.18	319.02	-0.27	-87.45
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCC[NH2+]C1	REAL250005000098	0	38	0.0	-61.88	303.68	-0.64	-62.52
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000099	0	36	-1.0	-45.76	293.96	-2.35	-48.11
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000099	1	37	0.0	-45.53	295.45	-2.04	-47.57
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000100	0	39	-1.0	-48.33	314.65	-1.45	-49.78
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000100	1	40	0.0	-44.74	318.90	-1.39	-46.13
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000101	0	37	0.0	-71.78	305.23	-1.85	-73.63
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000102	0	34	-1.0	-48.52	294.89	-6.85	-55.37
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000103	0	33	-1.0	-45.38	276.90	-2.89	-48.27
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000103	1	34	0.0	-44.98	280.25	-2.65	-47.63
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000104	0	34	-1.0	-50.64	288.58	-0.15	-50.79
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000105	0	43	0.0	-41.36	334.63	0.43	-40.93
N[C@H](C(=O)[N-]S(=O)(=O)CC1CCOC1)C1=CC=CC=C1	REAL250005000106	0	37	-1.0	-50.43	315.13	-0.74	-51.17
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000107	0	43	0.0	-76.06	348.22	-0.29	-76.35
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000108	0	39	-1.0	-49.09	307.79	-1.55	-50.64
NC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCC1	REAL250005000109	0	37	-1.0	-48.29	300.70	-1.74	-50.03
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCC1	REAL250005000109	1	38	0.0	-53.45	304.62	-1.54	-54.99
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250005000110	0	38	0.0	-77.05	319.03	-0.28	-77.33
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000111	0	40	0.0	-73.67	326.73	-1.07	-74.74
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=C1N	REAL250005000112	0	37	-1.0	-55.45	311.08	0.32	-55.13
CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=CC=C1N	REAL250005000113	0	37	-1.0	-56.55	310.96	0.34	-56.21
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CCOC2)C=C1	REAL250005000114	0	37	-1.0	-50.85	315.69	0.15	-50.70
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250005000115	0	37	-1.0	-50.99	315.68	0.14	-50.85
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000116	0	41	0.0	-63.56	318.76	0.12	-63.44
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000117	0	34	0.0	-55.99	283.97	-1.56	-57.55
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005000118	0	36	0.0	-43.24	294.44	-0.54	-43.78
CC(N)(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250005000119	0	37	-1.0	-50.37	302.61	-1.44	-51.81
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250005000119	1	38	0.0	-51.23	304.81	-1.09	-52.32
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000120	0	34	0.0	-43.05	279.38	-2.61	-45.66
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000121	0	39	-1.0	-47.14	316.24	-1.53	-48.67
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000121	1	40	0.0	-49.68	317.19	-1.28	-50.96
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC[NH2+]C1	REAL250005000122	0	35	0.0	-55.18	284.45	-1.42	-56.60
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000123	0	35	0.0	-66.14	299.64	-5.58	-71.72
NCC(=O)NCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000123	1	34	-1.0	-46.14	296.35	-5.98	-52.12
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000124	0	40	0.0	-63.33	316.73	-2.79	-66.12
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000125	0	38	0.0	-42.20	315.78	0.29	-41.91
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250005000126	0	41	0.0	-60.46	315.18	-1.12	-61.58
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000127	0	38	0.0	-52.64	315.64	0.01	-52.63
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000128	0	37	-1.0	-46.37	313.49	0.57	-45.80
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000129	0	37	0.0	-40.25	301.27	-0.76	-41.01
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000130	0	40	0.0	-52.73	322.82	-0.18	-52.91
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000131	0	35	0.0	-39.90	291.87	-0.49	-40.39
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1CCCC[NH2+]1	REAL250005000132	0	38	0.0	-40.97	301.56	-0.40	-41.37
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000133	0	37	-1.0	-46.34	321.64	-1.66	-48.00
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000133	1	38	0.0	-48.51	324.98	-1.42	-49.93
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000134	0	34	0.0	-42.48	279.30	-1.59	-44.07
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000135	0	36	-1.0	-45.79	294.36	-2.34	-48.13
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000135	1	37	0.0	-45.16	296.35	-1.70	-46.86
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1CCC[NH2+]1	REAL250005000136	0	35	0.0	-42.93	283.38	-1.21	-44.14
N[C@@H](C(=O)[N-]S(=O)(=O)CC1CCOC1)C1=CC=CC=C1	REAL250005000137	0	37	-1.0	-48.00	315.15	-0.75	-48.75
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1CCCC[NH2+]1	REAL250005000138	0	38	0.0	-40.70	303.28	-0.37	-41.07
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000139	0	37	-1.0	-49.60	321.90	-1.75	-51.35
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000139	1	38	0.0	-48.01	322.77	-1.35	-49.36
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000140	0	36	-1.0	-45.76	293.96	-2.35	-48.11
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000140	1	37	0.0	-44.75	294.15	-1.64	-46.39
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000141	0	39	-1.0	-45.39	313.30	-1.36	-46.75
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000141	1	40	0.0	-44.92	312.15	-1.00	-45.92
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005000142	0	36	0.0	-70.47	294.81	-0.57	-71.04
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000143	0	38	0.0	-40.00	302.40	-0.34	-40.34
O=C([N-]S(=O)(=O)CC1CCOC1)C1C[NH2+]CCO1	REAL250005000144	0	36	0.0	-64.81	293.17	-1.88	-66.69
O=C([N-]S(=O)(=O)CC1CCOC1)C1CNCCO1	REAL250005000144	1	35	-1.0	-51.84	289.99	-3.24	-55.08
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000145	0	34	0.0	-42.21	284.10	-1.26	-43.47
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000146	0	35	0.0	-66.28	288.54	-2.23	-68.51
CCCC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000147	0	36	-1.0	-48.77	298.66	-2.22	-50.99
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000147	1	37	0.0	-45.42	301.75	-1.89	-47.31
O=C([N-]S(=O)(=O)CC1CCOC1)C1CSCN1	REAL250005000148	0	32	-1.0	-47.60	284.11	-2.55	-50.15
O=C([N-]S(=O)(=O)CC1CCOC1)C1CSC[NH2+]1	REAL250005000148	1	33	0.0	-39.37	282.02	-1.31	-40.68
COCCC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000149	0	37	-1.0	-49.78	310.83	-3.92	-53.70
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000149	1	38	0.0	-47.64	313.92	-3.59	-51.23
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000150	0	34	0.0	-42.48	279.30	-1.59	-44.07
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000151	0	39	-1.0	-45.51	322.11	-1.40	-46.91
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000151	1	40	0.0	-45.43	323.24	-1.11	-46.54
NC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1=CC=CC=C1	REAL250005000152	0	37	-1.0	-50.48	312.92	-0.67	-51.15
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000153	0	41	0.0	-66.34	320.97	0.04	-66.30
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000154	0	34	0.0	-61.68	279.62	-2.75	-64.43
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC[NH2+]CC1	REAL250005000155	0	41	0.0	-54.62	314.82	-0.22	-54.84
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC[NH2+]C1	REAL250005000156	0	41	0.0	-43.91	314.81	0.03	-43.88
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC[NH2+]C1	REAL250005000157	0	38	0.0	-54.41	301.27	-0.84	-55.25
CCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC[NH2+]C1	REAL250005000158	0	41	0.0	-51.13	316.23	0.42	-50.71
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000159	0	34	0.0	-42.70	277.17	-2.55	-45.25
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000160	0	34	0.0	-43.09	277.17	-2.55	-45.64
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250005000161	0	41	0.0	-77.97	323.43	-0.93	-78.90
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250005000162	0	41	0.0	-60.43	315.50	-1.12	-61.55
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000163	0	40	0.0	-42.11	314.48	-1.30	-43.41
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=N1	REAL250005000164	0	33	-1.0	-52.29	288.17	-1.35	-53.64
NC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250005000165	0	34	-1.0	-47.50	281.80	-2.32	-49.82
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250005000165	1	35	0.0	-51.50	283.75	-2.04	-53.54
O=C([N-]S(=O)(=O)CC1CCOC1)C1COCCN1	REAL250005000166	0	35	-1.0	-47.04	289.26	-4.09	-51.13
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC[NH2+]1	REAL250005000167	0	38	0.0	-47.70	303.75	-0.66	-48.36
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000168	0	39	0.0	-40.70	312.34	-2.07	-42.77
O=C(CC1COCCN1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000168	1	38	-1.0	-47.34	307.09	-3.29	-50.63
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1COCCN1	REAL250005000169	0	35	-1.0	-47.01	291.23	-4.15	-51.16
NC1=NC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)S1	REAL250005000170	0	30	-1.0	-52.53	279.61	-2.29	-54.82
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000171	0	35	0.0	-62.64	296.03	-3.09	-65.73
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000172	0	40	0.0	-63.04	317.83	-1.68	-64.72
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000173	0	37	0.0	-65.44	301.70	-1.91	-67.35
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCCCC[NH2+]1	REAL250005000174	0	41	0.0	-39.51	315.23	0.03	-39.48
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000175	0	37	0.0	-59.81	294.29	-2.35	-62.16
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)O1	REAL250005000176	0	35	0.0	-80.78	301.96	-2.18	-82.96
NCC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)O1	REAL250005000176	1	34	-1.0	-52.45	298.49	-2.58	-55.03
O=C([N-]S(=O)(=O)CC1CCOC1)C12CCC(CC1)[NH2+]2	REAL250005000177	0	39	0.0	-47.14	307.68	-0.39	-47.53
O=C([N-]S(=O)(=O)CC1CCOC1)C1(F)CC[NH2+]C1	REAL250005000178	0	35	0.0	-55.61	288.38	-1.33	-56.94
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000179	0	40	0.0	-62.00	316.29	-3.09	-65.09
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000180	0	33	-1.0	-45.29	279.11	-2.96	-48.25
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000180	1	34	0.0	-44.92	280.25	-2.65	-47.57
[NH3+]C(CC(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250005000181	0	38	0.0	-41.20	302.93	-0.80	-42.00
COCC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000182	0	34	-1.0	-44.66	292.09	-4.73	-49.39
O=C([N-]S(=O)(=O)CC1CCOC1)C1C[NH2+]CC12CC2	REAL250005000183	0	39	0.0	-59.79	315.27	-0.28	-60.07
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000184	0	33	-1.0	-44.74	290.56	-2.53	-47.27
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000185	0	40	0.0	-68.89	308.68	-1.51	-70.40
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC12CC[NH2+]C2	REAL250005000186	0	39	0.0	-65.45	312.16	0.03	-65.42
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)C[NH2+]C1	REAL250005000187	0	35	0.0	-55.08	284.77	-1.65	-56.73
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000188	0	35	0.0	-63.55	292.44	-3.27	-66.82
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000189	0	33	0.0	-44.32	289.85	-0.77	-45.09
C#CCNCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000189	1	32	-1.0	-49.06	286.87	-2.14	-51.20
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000190	0	34	-1.0	-48.87	295.70	-1.55	-50.42
CN1N=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=C1N	REAL250005000191	0	34	-1.0	-58.72	296.67	-2.00	-60.72
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000192	0	37	-1.0	-53.47	309.31	0.18	-53.29
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000193	0	42	0.0	-62.12	335.11	-1.69	-63.81
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000194	0	42	-1.0	-45.75	336.05	-1.03	-46.78
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000194	1	43	0.0	-44.74	337.13	-0.73	-45.47
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000195	0	40	0.0	-41.55	323.39	0.17	-41.38
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250005000196	0	38	0.0	-49.90	302.34	-0.35	-50.25
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000197	0	37	0.0	-40.92	300.99	-0.76	-41.68
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000198	0	40	0.0	-40.61	322.49	0.01	-40.60
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000199	0	38	0.0	-38.55	308.76	0.04	-38.51
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000200	0	39	0.0	-69.41	313.05	-1.30	-70.71
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000201	0	41	0.0	-57.20	317.41	0.00	-57.20
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000202	0	38	0.0	-64.60	304.48	-0.63	-65.23
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1C[NH2+]CCO1	REAL250005000203	0	36	0.0	-65.21	295.36	-1.94	-67.15
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1CNCCO1	REAL250005000203	1	35	-1.0	-51.81	290.31	-3.25	-55.06
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=N1	REAL250005000204	0	33	-1.0	-56.13	291.43	-1.53	-57.66
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250005000205	0	38	0.0	-44.61	304.20	-1.50	-46.11
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)C[NH2+]CCO1	REAL250005000206	0	39	0.0	-45.93	307.16	-2.12	-48.05
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CNCCO1	REAL250005000206	1	38	-1.0	-46.53	304.09	-3.48	-50.01
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000207	0	37	-1.0	-45.56	309.02	-1.39	-46.95
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000207	1	38	0.0	-44.67	309.47	-1.03	-45.70
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000208	0	41	0.0	-66.00	324.96	0.20	-65.80
NC1=CN=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=N1	REAL250005000209	0	32	-1.0	-54.82	283.92	-3.33	-58.15
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000210	0	40	-1.0	-45.36	334.92	-0.84	-46.20
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000210	1	41	0.0	-45.24	336.06	-0.54	-45.78
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1C[NH2+]CCO1	REAL250005000211	0	36	0.0	-64.33	293.16	-1.88	-66.21
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1CNCCO1	REAL250005000211	1	35	-1.0	-51.74	292.19	-3.30	-55.04
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000212	0	43	0.0	-40.69	327.89	-0.81	-41.50
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCC1	REAL250005000213	0	41	0.0	-56.01	314.74	-0.12	-56.13
NC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CCC1	REAL250005000214	0	37	-1.0	-49.21	302.88	-1.59	-50.80
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CCC1	REAL250005000214	1	38	0.0	-45.54	305.91	-1.25	-46.79
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000215	0	37	0.0	-56.79	301.37	-0.88	-57.67
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000216	0	37	-1.0	-49.18	312.30	0.24	-48.94
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000217	0	37	0.0	-42.15	298.11	-0.91	-43.06
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000218	0	35	0.0	-65.87	286.39	-2.16	-68.03
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCC[NH2+]1	REAL250005000219	0	41	0.0	-49.32	313.84	0.19	-49.13
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000220	0	37	0.0	-62.66	295.91	-2.12	-64.78
NC1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)N=C1	REAL250005000221	0	33	-1.0	-58.06	289.07	-2.32	-60.38
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000222	0	38	0.0	-43.79	310.47	-0.23	-44.02
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCC[NH2+]CC1	REAL250005000223	0	41	0.0	-70.42	315.12	-0.15	-70.57
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000224	0	41	0.0	-41.01	322.40	0.22	-40.79
O=C([N-]S(=O)(=O)CC1CCOC1)C1CCCC[NH2+]C1	REAL250005000225	0	41	0.0	-55.38	314.34	-0.11	-55.49
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=CC=N1	REAL250005000226	0	37	0.0	-68.93	314.36	-2.11	-71.04
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=CC=N1	REAL250005000226	1	36	-1.0	-50.89	310.89	-2.52	-53.41
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000227	0	40	0.0	-66.68	326.97	0.02	-66.66
NC1=CC=C(CC(=O)[N-]S(=O)(=O)CC2CCOC2)N=C1	REAL250005000228	0	36	-1.0	-56.82	309.17	-1.48	-58.30
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250005000229	0	37	-1.0	-54.98	313.21	0.48	-54.50
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000230	0	42	-1.0	-48.94	337.72	-0.92	-49.86
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000230	1	43	0.0	-45.56	340.81	-0.59	-46.15
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000231	0	41	0.0	-57.10	317.81	-1.08	-58.18
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000232	0	43	0.0	-40.77	325.67	-0.74	-41.51
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1CSCN1	REAL250005000233	0	32	-1.0	-47.10	283.33	-2.69	-49.79
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1CSC[NH2+]1	REAL250005000233	1	33	0.0	-40.06	284.18	-1.30	-41.36
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000234	0	38	0.0	-44.29	300.72	-0.55	-44.84
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000235	0	34	-1.0	-48.51	294.89	-6.85	-55.36
CC1CCC(N)(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000236	0	40	-1.0	-47.59	319.60	-1.21	-48.80
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000236	1	41	0.0	-52.58	320.63	-0.92	-53.50
NC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CCOC1	REAL250005000237	0	38	-1.0	-45.21	310.44	-3.43	-48.64
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CCOC1	REAL250005000237	1	39	0.0	-45.70	312.70	-3.16	-48.86
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000238	0	43	0.0	-42.07	330.28	-0.60	-42.67
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000239	0	36	-1.0	-45.59	312.68	-2.91	-48.50
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000240	0	36	0.0	-41.14	291.89	-3.99	-45.13
O=C([N-]S(=O)(=O)CC1CCOC1)C1C2NCCOC21	REAL250005000241	0	36	-1.0	-48.38	289.28	-3.38	-51.76
O=C([N-]S(=O)(=O)CC1CCOC1)C1C2[NH2+]CCOC21	REAL250005000241	1	37	0.0	-58.22	301.01	-2.25	-60.47
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000242	0	38	0.0	-41.20	310.07	-3.42	-44.62
O=C([N-]S(=O)(=O)CC1CCOC1)C1C2CCC[NH2+]C21	REAL250005000243	0	39	0.0	-59.59	309.85	0.17	-59.42
NC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250005000244	0	34	-1.0	-49.47	282.40	-1.97	-51.44
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250005000244	1	35	0.0	-47.91	287.79	-1.92	-49.83
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000245	0	40	-1.0	-50.55	316.23	-1.30	-51.85
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000245	1	41	0.0	-54.34	318.30	-0.98	-55.32
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000246	0	41	0.0	-59.89	317.83	-0.42	-60.31
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250005000247	0	37	0.0	-76.28	314.05	-2.09	-78.37
COC1CC(N)(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000248	0	38	-1.0	-45.49	313.76	-3.36	-48.85
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000248	1	39	0.0	-56.38	317.16	-3.08	-59.46
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000249	0	39	0.0	-63.45	309.23	-2.55	-66.00
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000250	0	37	0.0	-67.95	300.90	-2.13	-70.08
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000251	0	41	0.0	-60.00	325.45	0.40	-59.60
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000252	0	34	0.0	-42.49	279.30	-1.59	-44.08
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250005000253	0	35	0.0	-50.03	287.68	-0.60	-50.63
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000254	0	39	-1.0	-45.59	319.90	-1.33	-46.92
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000254	1	40	0.0	-45.38	323.24	-1.11	-46.49
NC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=CC=N1	REAL250005000255	0	33	-1.0	-50.92	288.54	-1.34	-52.26
N[C@]1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC[C@H](O)C1	REAL250005000256	0	38	-1.0	-51.74	310.66	-5.12	-56.86
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC[C@H](O)C1	REAL250005000256	1	39	0.0	-51.78	312.82	-4.84	-56.62
CC1(C(N)C(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250005000257	0	37	-1.0	-49.58	304.00	-1.85	-51.43
O=C([N-]S(=O)(=O)CC1CCOC1)C12COC(C[NH2+]1)C2	REAL250005000258	0	37	0.0	-46.61	299.50	-2.74	-49.35
O=C([N-]S(=O)(=O)CC1CCOC1)C12COC(CN1)C2	REAL250005000258	1	36	-1.0	-48.85	295.98	-3.93	-52.78
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000259	0	38	0.0	-69.03	305.67	-1.62	-70.65
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CC[NH2+]C1	REAL250005000260	0	33	0.0	-66.44	277.24	-1.45	-67.89
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CCC[NH2+]C1	REAL250005000261	0	36	0.0	-65.95	292.42	-0.54	-66.49
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000262	0	34	-1.0	-45.20	292.43	-2.44	-47.64
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000262	1	35	0.0	-42.87	294.56	-2.13	-45.00
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000263	0	34	-1.0	-47.45	284.14	-5.85	-53.30
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000264	0	34	-1.0	-47.45	284.14	-5.85	-53.30
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1CCC[NH2+]C1	REAL250005000265	0	38	0.0	-62.06	303.17	-0.67	-62.73
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000266	0	39	0.0	-69.95	320.29	-0.97	-70.92
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=CO1	REAL250005000267	0	35	0.0	-52.55	298.37	-2.29	-54.84
NCC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C=CO1	REAL250005000267	1	34	-1.0	-49.92	294.90	-2.69	-52.61
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000268	0	41	0.0	-47.87	315.63	-0.06	-47.93
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000269	0	38	-1.0	-45.48	315.70	-3.42	-48.90
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000269	1	39	0.0	-50.40	318.97	-3.19	-53.59
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000270	0	41	0.0	-43.01	313.48	0.09	-42.92
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000271	0	41	0.0	-62.50	323.79	-0.04	-62.54
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000272	0	35	0.0	-74.86	306.76	-2.06	-76.92
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250005000273	0	38	0.0	-41.51	307.11	-1.00	-42.51
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250005000274	0	38	0.0	-41.06	307.10	-1.00	-42.06
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000275	0	38	0.0	-41.36	310.88	-0.20	-41.56
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C[NH2+]1	REAL250005000276	0	41	0.0	-47.29	316.11	0.06	-47.23
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)CC2CCOC2)OC=C1	REAL250005000277	0	35	0.0	-49.90	296.69	-2.35	-52.25
CC1CCC(C(=O)[N-]S(=O)(=O)CC2CCOC2)[NH2+]C1	REAL250005000278	0	41	0.0	-40.38	325.10	0.16	-40.22
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000279	0	39	-1.0	-47.36	308.98	-1.73	-49.09
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000279	1	40	0.0	-49.91	309.92	-1.48	-51.39
O=C([N-]S(=O)(=O)CC1CCOC1)C1(CF)CC[NH2+]C1	REAL250005000280	0	38	0.0	-53.74	306.88	-0.51	-54.25
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)[NH2+]C1	REAL250005000281	0	41	0.0	-45.26	314.88	-0.03	-45.29
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000282	0	38	0.0	-67.69	316.99	-3.25	-70.94
O=C([N-]S(=O)(=O)CC1CCOC1)C1[NH2+]CCC12CC2	REAL250005000283	0	39	0.0	-43.87	313.20	0.19	-43.68
NC1=CN(CC(=O)[N-]S(=O)(=O)CC2CCOC2)N=C1	REAL250005000284	0	34	-1.0	-54.64	296.44	-2.43	-57.07
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000285	0	39	0.0	-68.76	320.36	-1.04	-69.80
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000286	0	38	0.0	-67.80	312.66	-1.44	-69.24
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000287	0	41	0.0	-72.88	329.31	-0.60	-73.48
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000288	0	38	0.0	-70.01	309.37	-1.52	-71.53
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250005000289	0	38	0.0	-54.75	305.04	-1.67	-56.42
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000290	0	36	-1.0	-47.40	310.46	-2.78	-50.18
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000290	1	37	0.0	-39.28	311.17	-2.44	-41.72
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)[NH2+]1	REAL250005000291	0	41	0.0	-38.15	322.09	0.38	-37.77
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000292	0	40	0.0	-64.33	320.15	-1.10	-65.43
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CC2CCOC2)CC1	REAL250005000293	0	38	0.0	-64.17	308.42	-1.13	-65.30
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000294	0	37	0.0	-53.67	305.65	-0.71	-54.38
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000295	0	41	0.0	-68.29	323.68	-0.99	-69.28
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000296	0	37	-1.0	-51.41	307.64	-3.81	-55.22
CC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC[NH2+]C1	REAL250005000297	0	41	0.0	-65.54	321.55	-0.12	-65.66
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000298	0	41	0.0	-41.79	325.48	-0.06	-41.85
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000299	0	41	0.0	-41.52	326.20	-0.09	-41.61
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCCO1	REAL250005000300	0	39	0.0	-48.80	310.48	-2.74	-51.54
NC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC=CC1	REAL250005000301	0	35	-1.0	-47.95	293.25	-1.87	-49.82
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC=CC1	REAL250005000301	1	36	0.0	-50.74	293.97	-1.58	-52.32
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000302	0	34	0.0	-67.07	290.20	-2.60	-69.67
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000303	0	43	0.0	-69.03	332.07	-0.51	-69.54
NC(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CCCC1	REAL250005000304	0	40	-1.0	-46.59	316.50	-0.90	-47.49
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CCCC1	REAL250005000304	1	41	0.0	-47.88	316.71	-0.52	-48.40
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)CC2CCOC2)=N1	REAL250005000305	0	34	-1.0	-57.71	294.48	-2.61	-60.32
C[C@@]1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC[C@@H]([NH3+])C1	REAL250005000306	0	41	0.0	-66.75	322.02	-1.07	-67.82
CCOCCC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000307	0	40	-1.0	-49.78	332.69	-2.95	-52.73
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000307	1	41	0.0	-47.60	335.77	-2.62	-50.22
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000308	0	41	0.0	-42.45	325.34	-0.18	-42.63
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)CO1	REAL250005000309	0	39	0.0	-68.97	315.69	-3.18	-72.15
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000310	0	38	0.0	-53.17	318.45	-0.16	-53.33
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000311	0	41	0.0	-66.35	320.97	0.04	-66.31
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000312	0	42	-1.0	-45.44	332.02	-0.71	-46.15
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000312	1	43	0.0	-43.08	329.41	-0.67	-43.75
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000313	0	41	0.0	-68.19	321.70	-0.93	-69.12
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000314	0	40	-1.0	-52.25	331.23	-0.38	-52.63
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250005000315	0	37	0.0	-82.74	314.96	-2.18	-84.92
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000316	0	31	-1.0	-51.83	269.00	-2.37	-54.20
NCC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=NO1	REAL250005000317	0	33	-1.0	-53.18	295.21	-3.42	-56.60
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=NO1	REAL250005000317	1	34	0.0	-83.01	298.67	-3.01	-86.02
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000318	0	38	0.0	-60.50	304.89	-1.71	-62.21
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000319	0	37	-1.0	-46.78	314.94	-1.63	-48.41
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3CCOC3)C[C@@H]12	REAL250005000320	0	36	0.0	-68.66	300.32	-1.44	-70.10
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000321	0	31	-1.0	-51.72	269.01	-2.37	-54.09
NOCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000322	0	34	-1.0	-50.03	293.46	-2.61	-52.64
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000323	0	43	0.0	-42.40	334.27	-0.47	-42.87
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)O1	REAL250005000324	0	39	0.0	-49.13	309.65	-1.44	-50.57
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)O1	REAL250005000324	1	38	-1.0	-51.27	305.41	-2.61	-53.88
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250005000325	0	35	0.0	-69.46	300.70	-4.05	-73.51
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=NN1	REAL250005000325	1	35	0.0	-85.64	300.61	-4.05	-89.69
NCC1=NNC(C(=O)[N-]S(=O)(=O)CC2CCOC2)=C1	REAL250005000325	1	34	-1.0	-47.62	297.24	-4.46	-52.08
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000326	0	41	0.0	-38.46	321.27	0.33	-38.13
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000327	0	34	-1.0	-44.80	289.87	-4.66	-49.46
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000328	0	40	0.0	-40.82	309.36	-1.12	-41.94
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000329	0	40	0.0	-41.75	312.27	-1.24	-42.99
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000330	0	41	0.0	-38.42	321.24	0.33	-38.09
CC12CC(C(=O)[N-]S(=O)(=O)CC3CCOC3)(C1)[NH2+]C2	REAL250005000331	0	39	0.0	-46.93	314.54	-0.44	-47.37
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000332	0	43	0.0	-41.88	334.27	-0.47	-42.35
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)CC1CCOC1	REAL250005000333	0	41	0.0	-66.40	321.46	0.06	-66.34
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000334	0	34	-1.0	-52.29	287.38	-1.70	-53.99
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)CC1CCOC1)C[NH2+]C2	REAL250005000335	0	39	0.0	-63.10	313.38	-0.17	-63.27
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000336	0	39	0.0	-44.72	302.02	-3.25	-47.97
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000337	0	37	0.0	-41.82	295.62	-1.74	-43.56
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000338	0	37	0.0	-42.18	295.62	-1.74	-43.92
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000339	0	38	0.0	-54.66	304.48	-1.58	-56.24
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)CC3CCOC3)(C1)OC2	REAL250005000340	0	37	0.0	-74.32	304.75	-3.77	-78.09
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000341	0	37	-1.0	-44.64	324.05	-1.61	-46.25
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000342	0	30	-1.0	-44.40	264.43	-3.65	-48.05
CCOCC(N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000343	0	37	-1.0	-46.86	313.42	-3.69	-50.55
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000344	0	36	-1.0	-45.55	298.39	-2.12	-47.67
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000344	1	37	0.0	-45.21	299.53	-1.82	-47.03
CC1(CC(=O)[N-]S(=O)(=O)CC2CCOC2)CC[NH2+]C1	REAL250005000345	0	41	0.0	-54.36	317.14	-0.27	-54.63
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000346	0	37	0.0	-68.27	301.83	-2.03	-70.30
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000347	0	38	0.0	-46.92	304.65	-1.36	-48.28
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000348	0	39	0.0	-57.83	310.72	-1.28	-59.11
O=C([N-]S(=O)(=O)CC1CCOC1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005000349	0	39	0.0	-68.49	310.58	-0.23	-68.72
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)CO1	REAL250005000350	0	39	0.0	-67.78	314.29	-3.21	-70.99
O=C([N-]S(=O)(=O)CC1CCOC1)C1=CC[NH2+]CCC1	REAL250005000351	0	39	0.0	-69.27	307.24	0.12	-69.15
CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC([NH3+])C1	REAL250005000352	0	38	0.0	-66.17	307.80	-1.71	-67.88
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000353	0	39	0.0	-69.90	317.45	-0.74	-70.64
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000354	0	41	0.0	-54.32	317.82	-0.23	-54.55
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250005000355	0	41	0.0	-67.09	323.14	-1.02	-68.11
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC=CC1	REAL250005000356	0	39	0.0	-56.60	311.07	-0.29	-56.89
O=C([N-]S(=O)(=O)CC1CCOC1)C1CC[NH2+]C12CC2	REAL250005000357	0	39	0.0	-56.15	315.18	-0.25	-56.40
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000358	0	38	0.0	-75.93	311.82	-1.45	-77.38
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)CC2CCOC2)C1	REAL250005000359	0	38	0.0	-69.94	312.89	-1.36	-71.30
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3CCOC3)C[C@H]12	REAL250005000360	0	36	0.0	-76.80	299.34	-1.47	-78.27
O=C([N-]S(=O)(=O)CC1CCOC1)C1C=CC[NH2+]C1	REAL250005000361	0	36	0.0	-58.48	295.29	-0.77	-59.25
NC1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CC(F)(F)C1	REAL250005000362	0	34	-1.0	-43.01	296.66	-2.16	-45.17
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000363	0	38	-1.0	-46.84	306.66	-3.07	-49.91
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005000363	1	39	0.0	-40.05	309.54	-1.74	-41.79
O=C([N-]S(=O)(=O)CC1CCOC1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005000364	0	39	0.0	-41.51	304.62	-0.10	-41.61
CC1CC(C(=O)[N-]S(=O)(=O)CC2CCOC2)C[NH2+]1	REAL250005000365	0	38	0.0	-55.24	305.47	-0.73	-55.97
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000366	0	31	0.0	-63.01	290.06	-2.24	-65.25
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000367	0	27	-1.0	-42.93	264.51	-3.33	-46.26
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000367	1	28	0.0	-45.46	268.13	-3.06	-48.52
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000368	0	30	-1.0	-40.47	285.43	-2.56	-43.03
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000368	1	31	0.0	-43.85	286.57	-2.25	-46.10
NOCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000369	0	25	-1.0	-44.73	257.35	-2.63	-47.36
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000370	0	28	0.0	-42.03	268.75	-1.71	-43.74
NC1(C(=O)[N-]S(=O)(=O)C2=CC=C([N+](=O)[O-])C=N2)CC1	REAL250005000371	0	28	-1.0	-41.76	275.22	-2.51	-44.27
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000372	0	31	0.0	-53.16	290.30	-1.16	-54.32
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000373	0	31	0.0	-42.73	285.73	-2.18	-44.91
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000374	0	27	-1.0	-43.48	264.81	-3.39	-46.87
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000374	1	28	0.0	-44.68	268.12	-3.06	-47.74
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000375	0	31	0.0	-40.86	285.63	-1.20	-42.06
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000376	0	27	-1.0	-43.15	264.81	-3.39	-46.54
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000376	1	28	0.0	-44.68	267.74	-3.00	-47.68
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000377	0	31	0.0	-40.56	290.43	-0.85	-41.41
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000378	0	31	0.0	-40.70	285.63	-1.19	-41.89
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000379	0	31	0.0	-58.73	285.96	-2.35	-61.08
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000380	0	31	0.0	-41.32	285.71	-2.18	-43.50
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000381	0	31	0.0	-42.72	285.72	-2.18	-44.90
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000382	0	30	-1.0	-43.64	283.48	-2.58	-46.22
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000382	1	31	0.0	-42.99	286.57	-2.25	-45.24
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000383	0	30	0.0	-42.63	296.18	-0.36	-42.99
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000383	1	29	-1.0	-43.73	293.21	-1.74	-45.47
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000384	0	31	0.0	-40.66	285.62	-1.19	-41.85
O=C([N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1)C1=CC[NH2+]C1	REAL250005000385	0	30	0.0	-61.74	285.79	-1.13	-62.87
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000386	0	28	-1.0	-44.85	278.24	-1.93	-46.78
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000387	0	28	-1.0	-46.18	277.55	-1.91	-48.09
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000388	0	27	-1.0	-37.57	271.29	-3.24	-40.81
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=N1	REAL250005000389	0	29	0.0	-60.13	278.91	-2.28	-62.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)N=N1	REAL250005000390	0	36	-1.0	-50.15	313.23	-2.43	-52.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)N=N1	REAL250005000390	1	37	0.0	-49.43	313.53	-2.12	-51.55
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)N=N1	REAL250005000391	0	36	-1.0	-52.66	309.27	-2.18	-54.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)N=N1	REAL250005000391	1	37	0.0	-50.86	313.53	-2.11	-52.97
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000392	0	37	0.0	-47.26	313.97	-1.73	-48.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)N=N1	REAL250005000393	0	35	0.0	-44.19	300.01	-1.14	-45.33
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000394	0	37	0.0	-49.26	313.97	-1.73	-50.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)N=N1	REAL250005000395	0	38	0.0	-43.17	315.89	-0.35	-43.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)N=N1	REAL250005000396	0	36	0.0	-75.02	310.56	-1.67	-76.69
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCCC1	REAL250005000397	0	38	0.0	-51.60	312.86	-0.50	-52.10
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)N=N1	REAL250005000398	0	36	0.0	-49.48	303.22	-0.76	-50.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)N=N1	REAL250005000399	0	31	-1.0	-56.54	291.41	-2.38	-58.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)N=N1	REAL250005000400	0	33	0.0	-48.03	290.31	-1.74	-49.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)N=N1	REAL250005000401	0	36	0.0	-51.05	304.57	-1.09	-52.14
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000402	0	34	-1.0	-49.85	308.83	-2.39	-52.24
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000402	1	35	0.0	-49.65	309.96	-2.09	-51.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)N=N1	REAL250005000403	0	38	0.0	-65.12	322.29	-0.37	-65.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)N=N1	REAL250005000404	0	35	0.0	-62.62	295.11	-1.55	-64.17
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)N=N1	REAL250005000405	0	36	0.0	-75.46	304.15	-0.55	-76.01
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])N=N1	REAL250005000406	0	34	0.0	-71.69	292.81	-2.76	-74.45
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)N=N1	REAL250005000407	0	38	0.0	-62.80	315.79	-1.24	-64.04
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)N=N1	REAL250005000408	0	32	0.0	-55.40	286.48	-2.86	-58.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])N=N1	REAL250005000409	0	34	0.0	-64.49	291.15	-2.89	-67.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)N=N1	REAL250005000410	0	33	0.0	-79.96	294.94	-2.39	-82.35
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)N=N1	REAL250005000411	0	35	0.0	-49.56	301.78	-1.93	-51.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)N=N1	REAL250005000412	0	34	-1.0	-54.64	315.06	-2.48	-57.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)N=N1	REAL250005000412	1	35	0.0	-54.80	318.15	-2.15	-56.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)N=N1	REAL250005000413	0	38	0.0	-70.65	315.60	-1.75	-72.40
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)CCC[NH2+]1	REAL250005000414	0	38	0.0	-47.95	313.85	-0.23	-48.18
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=C(C)N=N2)C1	REAL250005000415	0	35	0.0	-64.03	304.24	-1.19	-65.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)N=N1	REAL250005000416	0	32	0.0	-80.24	299.88	-3.04	-83.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)N=N1	REAL250005000416	1	31	-1.0	-56.86	296.42	-3.44	-60.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)N=N1	REAL250005000417	0	31	-1.0	-52.31	286.28	-2.89	-55.20
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000418	0	35	0.0	-73.10	305.34	-3.36	-76.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)N=N1	REAL250005000419	0	35	0.0	-68.16	305.53	-2.07	-70.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)N=N1	REAL250005000420	0	36	0.0	-86.91	315.27	-1.62	-88.53
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000421	0	38	0.0	-62.86	321.60	-0.67	-63.53
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)N=N1	REAL250005000422	0	35	0.0	-74.95	304.41	-2.17	-77.12
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])N=N1	REAL250005000423	0	35	0.0	-47.81	295.01	-2.14	-49.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)N=N1	REAL250005000424	0	38	0.0	-73.16	318.57	-1.72	-74.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])N=N1	REAL250005000425	0	38	0.0	-54.77	307.68	-1.65	-56.42
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)N=N1	REAL250005000426	0	38	0.0	-63.59	312.03	-1.90	-65.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])N=N1	REAL250005000427	0	38	0.0	-72.30	320.19	-1.67	-73.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)N=N1	REAL250005000428	0	38	0.0	-65.40	319.73	-0.71	-66.11
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])N=N1	REAL250005000429	0	32	0.0	-63.22	283.26	-2.72	-65.94
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)N=N1	REAL250005000430	0	33	0.0	-47.35	289.30	-1.23	-48.58
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])N=N1	REAL250005000431	0	33	0.0	-45.15	286.12	-2.90	-48.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)N=N1	REAL250005000432	0	38	0.0	-58.56	331.97	0.13	-58.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)N=N1	REAL250005000433	0	30	-1.0	-56.38	286.25	-6.90	-63.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)N=N1	REAL250005000433	1	31	0.0	-62.43	289.72	-6.52	-68.95
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)N=N1	REAL250005000434	0	33	0.0	-47.74	281.89	-1.40	-49.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)N=N1	REAL250005000435	0	38	0.0	-59.64	320.10	-0.85	-60.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)N=N1	REAL250005000436	0	36	0.0	-44.95	295.47	-0.13	-45.08
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)N=N1	REAL250005000437	0	36	0.0	-64.55	298.00	-1.22	-65.77
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)N=N1	REAL250005000438	0	36	0.0	-49.77	304.82	-0.59	-50.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)N=N1	REAL250005000439	0	32	0.0	-45.31	279.81	-1.99	-47.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)N=N1	REAL250005000440	0	35	0.0	-70.92	297.95	-1.37	-72.29
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)N=N1	REAL250005000441	0	31	-1.0	-58.50	290.16	-1.24	-59.74
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)N=N1	REAL250005000442	0	31	-1.0	-59.15	290.03	-1.23	-60.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])N=N1	REAL250005000443	0	31	0.0	-69.79	279.14	-3.41	-73.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)N=N1	REAL250005000444	0	35	0.0	-63.27	297.83	-1.37	-64.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)N=N1	REAL250005000445	0	33	-1.0	-49.42	290.64	-2.78	-52.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)N=N1	REAL250005000445	1	34	0.0	-48.82	291.76	-2.48	-51.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)N=N1	REAL250005000446	0	36	-1.0	-50.12	313.21	-2.42	-52.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)N=N1	REAL250005000446	1	37	0.0	-48.68	314.62	-2.16	-50.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])N=N1	REAL250005000447	0	34	0.0	-75.08	300.64	-2.62	-77.70
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)N=N1	REAL250005000448	0	31	-1.0	-52.40	290.30	-7.61	-60.01
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000449	0	30	-1.0	-49.97	273.74	-3.68	-53.65
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000449	1	31	0.0	-50.79	274.87	-3.37	-54.16
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)N=N1	REAL250005000450	0	31	-1.0	-54.93	284.82	-0.89	-55.82
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)N=N1	REAL250005000451	0	36	-1.0	-50.41	304.38	-2.26	-52.67
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)N=N1	REAL250005000452	0	34	-1.0	-51.68	295.63	-2.55	-54.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)N=N1	REAL250005000452	1	35	0.0	-50.11	299.52	-2.35	-52.46
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])N=N1	REAL250005000453	0	37	0.0	-77.15	322.13	-1.84	-78.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)N=N1	REAL250005000454	0	28	-1.0	-51.05	263.53	-3.64	-54.69
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)N=N1	REAL250005000455	0	38	0.0	-67.64	316.38	-0.67	-68.31
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000456	0	31	0.0	-58.86	279.38	-2.33	-61.19
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)N=N1	REAL250005000457	0	33	0.0	-44.98	288.34	-1.24	-46.22
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)N=N1	REAL250005000458	0	34	-1.0	-54.71	297.99	-2.21	-56.92
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)N=N1	REAL250005000458	1	35	0.0	-47.53	300.19	-1.87	-49.40
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])N=N1	REAL250005000459	0	31	0.0	-47.90	274.79	-3.34	-51.24
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000460	0	36	-1.0	-54.48	309.98	-2.46	-56.94
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)N=N1	REAL250005000460	1	37	0.0	-47.21	312.33	-2.10	-49.31
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001461	0	41	-1.0	-51.09	338.12	2.15	-48.94
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001461	1	42	0.0	-46.57	341.22	2.47	-44.10
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250005001462	0	38	0.0	-72.34	324.19	2.93	-69.41
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250005001463	0	40	0.0	-41.29	331.69	3.20	-38.09
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C1	REAL250005001464	0	38	0.0	-65.74	322.23	1.59	-64.15
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CNCCO2)=C1	REAL250005001464	1	37	-1.0	-53.83	319.06	0.23	-53.60
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001465	0	36	0.0	-43.44	310.95	2.27	-41.17
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250005001466	0	37	0.0	-67.99	315.40	1.31	-66.68
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001467	0	38	-1.0	-47.76	327.46	1.35	-46.41
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001467	1	39	0.0	-46.59	328.60	1.65	-44.94
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001468	0	36	0.0	-43.74	306.16	1.95	-41.79
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001469	0	41	-1.0	-51.07	347.01	2.10	-48.97
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001469	1	42	0.0	-46.61	350.10	2.43	-44.18
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250005001470	0	36	0.0	-63.10	306.48	0.79	-62.31
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=C1	REAL250005001471	0	40	0.0	-57.81	330.71	2.60	-55.21
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250005001472	0	36	0.0	-44.67	306.23	0.92	-43.75
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250005001473	0	36	0.0	-44.65	306.24	0.92	-43.73
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=C1	REAL250005001474	0	42	0.0	-42.25	338.43	2.35	-39.90
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250005001475	0	36	-1.0	-52.55	309.49	1.17	-51.38
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250005001475	1	37	0.0	-53.45	312.30	1.41	-52.04
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2COCCN2)=C1	REAL250005001476	0	37	-1.0	-49.31	318.33	-0.62	-49.93
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=C1	REAL250005001477	0	40	0.0	-47.89	330.60	2.88	-45.01
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)=C1	REAL250005001478	0	37	-1.0	-49.26	318.33	-0.62	-49.88
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250005001479	0	37	0.0	-64.23	322.89	0.45	-63.78
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=C1	REAL250005001480	0	42	0.0	-64.78	344.68	1.86	-62.92
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250005001481	0	39	0.0	-66.71	328.56	1.63	-65.08
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250005001482	0	39	0.0	-42.67	321.44	1.49	-41.18
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001483	0	35	-1.0	-47.63	305.97	0.58	-47.05
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001483	1	36	0.0	-46.21	307.10	0.89	-45.32
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250005001484	0	40	0.0	-42.66	332.00	2.67	-39.99
COCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001485	0	36	-1.0	-48.96	318.42	-1.12	-50.08
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=C1	REAL250005001486	0	42	0.0	-70.93	335.53	2.02	-68.91
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250005001487	0	37	0.0	-56.52	313.84	1.82	-54.70
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001488	0	37	0.0	-64.49	321.51	0.20	-64.29
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001489	0	35	0.0	-45.44	316.70	2.77	-42.67
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001489	1	34	-1.0	-51.25	313.72	1.40	-49.85
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=C1	REAL250005001490	0	42	0.0	-42.73	350.24	3.71	-39.02
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)CCC1	REAL250005001491	0	40	0.0	-49.95	328.71	3.15	-46.80
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001492	0	39	0.0	-42.08	327.84	2.79	-39.29
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001493	0	42	0.0	-41.64	349.34	3.55	-38.09
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=C1	REAL250005001494	0	40	0.0	-40.09	337.82	3.50	-36.59
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250005001495	0	40	0.0	-66.48	331.59	2.90	-63.58
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250005001496	0	38	0.0	-65.82	322.23	1.59	-64.23
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)=C1	REAL250005001496	1	37	-1.0	-53.97	319.05	0.23	-53.74
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250005001497	0	40	0.0	-46.26	331.05	2.03	-44.23
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(N)CC2CC2)=C1	REAL250005001498	0	39	-1.0	-47.88	338.09	2.08	-45.80
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250005001498	1	40	0.0	-46.39	338.54	2.44	-43.95
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C1	REAL250005001499	0	38	0.0	-65.83	322.24	1.59	-64.24
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)=C1	REAL250005001499	1	37	-1.0	-53.97	319.05	0.23	-53.74
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(N)C2CCC2)=C1	REAL250005001500	0	39	-1.0	-51.48	331.95	1.88	-49.60
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250005001500	1	40	0.0	-47.31	334.99	2.22	-45.09
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001501	0	39	0.0	-58.26	328.22	2.66	-55.60
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001502	0	39	0.0	-44.84	322.41	2.65	-42.19
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250005001503	0	37	0.0	-68.00	315.46	1.31	-66.69
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250005001504	0	39	0.0	-64.25	322.77	1.41	-62.84
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001505	0	42	0.0	-68.40	353.82	3.56	-64.84
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=C1	REAL250005001506	0	40	0.0	-45.62	327.29	2.95	-42.67
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)=C1	REAL250005001507	0	36	-1.0	-52.36	319.26	-3.29	-55.65
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C1	REAL250005001508	0	38	0.0	-41.68	318.35	-0.51	-42.19
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1	REAL250005001509	0	36	-1.0	-48.28	313.07	1.52	-46.76
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250005001509	1	37	0.0	-49.24	314.65	1.62	-47.62
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250005001510	0	39	0.0	-69.84	327.75	1.41	-68.43
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001511	0	36	0.0	-43.76	306.15	1.95	-41.81
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(C)=C2)CC1	REAL250005001512	0	37	0.0	-50.87	319.06	2.43	-48.44
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001513	0	41	-1.0	-51.12	347.00	2.10	-49.02
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001513	1	42	0.0	-46.67	350.09	2.43	-44.24
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)=C1	REAL250005001514	0	39	-1.0	-48.71	334.37	1.61	-47.10
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250005001515	0	40	0.0	-70.84	332.55	1.91	-68.93
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250005001516	0	35	0.0	-67.82	306.29	2.04	-65.78
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250005001517	0	38	0.0	-67.17	321.49	2.93	-64.24
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001518	0	36	-1.0	-50.77	318.27	1.07	-49.70
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001518	1	37	0.0	-43.98	321.41	1.41	-42.57
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1	REAL250005001519	0	36	-1.0	-49.83	313.21	-2.38	-52.21
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1	REAL250005001520	0	36	-1.0	-49.83	313.21	-2.38	-52.21
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250005001521	0	40	0.0	-59.58	330.19	2.84	-56.74
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C1	REAL250005001522	0	40	0.0	-42.71	331.98	2.67	-40.04
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C1	REAL250005001523	0	40	0.0	-42.73	332.48	2.66	-40.07
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)=C1	REAL250005001524	0	41	-1.0	-52.84	334.41	1.71	-51.13
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=C1	REAL250005001524	1	42	0.0	-49.82	336.49	2.03	-47.79
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=C1	REAL250005001525	0	40	0.0	-68.84	339.52	2.11	-66.73
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C1	REAL250005001526	0	40	0.0	-71.81	336.22	2.02	-69.79
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250005001527	0	40	0.0	-55.16	331.41	1.84	-53.32
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001528	0	42	0.0	-65.58	347.01	2.44	-63.14
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C1	REAL250005001529	0	40	0.0	-65.90	337.49	2.34	-63.56
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001530	0	39	0.0	-55.00	332.51	2.83	-52.17
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=C1	REAL250005001531	0	37	-1.0	-50.03	319.62	1.64	-48.39
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250005001531	1	38	0.0	-51.77	322.95	1.91	-49.86
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250005001532	0	36	0.0	-68.53	317.06	0.94	-67.59
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001533	0	40	0.0	-54.55	345.31	3.38	-51.17
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1	REAL250005001534	0	33	-1.0	-52.33	298.77	1.08	-51.25
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250005001535	0	40	0.0	-61.80	331.62	1.86	-59.94
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250005001536	0	38	0.0	-69.84	327.69	2.03	-67.81
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1	REAL250005001537	0	33	-1.0	-53.90	298.07	1.10	-52.80
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCCON)=C1	REAL250005001538	0	36	-1.0	-52.24	320.32	0.93	-51.31
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001539	0	36	-1.0	-46.91	318.94	-1.19	-48.10
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=C1	REAL250005001540	0	42	0.0	-42.29	338.42	2.35	-39.94
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=C1	REAL250005001541	0	42	0.0	-42.24	338.84	2.33	-39.91
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)(C)ON)=C1	REAL250005001542	0	36	-1.0	-54.33	314.23	1.83	-52.50
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001543	0	39	0.0	-43.78	324.69	1.73	-42.05
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001544	0	39	0.0	-43.82	324.69	1.73	-42.09
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250005001545	0	40	0.0	-52.88	332.35	1.85	-51.03
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250005001546	0	32	-1.0	-44.37	291.82	-0.11	-44.48
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001547	0	38	-1.0	-51.19	325.51	1.32	-49.87
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(C)=C1	REAL250005001547	1	39	0.0	-46.63	328.59	1.65	-44.98
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=C1	REAL250005001548	0	40	0.0	-50.04	332.41	2.34	-47.70
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005001549	0	34	0.0	-65.03	299.44	0.86	-64.17
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=C1	REAL250005001550	0	40	0.0	-67.98	334.66	1.83	-66.15
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250005001551	0	38	0.0	-78.12	326.46	2.05	-76.07
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250005001552	0	38	0.0	-60.13	321.70	2.73	-57.40
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=C1	REAL250005001553	0	40	0.0	-56.35	332.33	2.81	-53.54
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250005001554	0	41	-1.0	-50.88	337.04	1.72	-49.16
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005001554	1	42	0.0	-47.26	339.49	2.29	-44.97
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250005001555	0	41	-1.0	-50.20	335.89	1.99	-48.21
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005001555	1	42	0.0	-46.94	339.18	2.30	-44.64
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001556	0	42	0.0	-43.28	340.58	2.39	-40.89
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005001557	0	40	0.0	-41.47	324.38	3.10	-38.37
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001558	0	42	0.0	-43.54	340.58	2.39	-41.15
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005001559	0	38	0.0	-50.08	316.05	2.50	-47.58
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001560	0	39	-1.0	-50.58	332.73	1.78	-48.80
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001560	1	40	0.0	-46.79	335.81	2.11	-44.68
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005001561	0	40	0.0	-57.51	325.12	2.73	-54.78
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005001562	0	39	0.0	-69.52	318.52	1.41	-68.11
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005001563	0	37	0.0	-49.78	313.10	1.28	-48.50
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005001564	0	39	0.0	-62.27	316.86	1.29	-60.98
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005001565	0	38	0.0	-80.66	320.65	1.85	-78.81
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005001566	0	40	0.0	-46.77	327.52	2.29	-44.48
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)C1	REAL250005001567	0	40	0.0	-61.50	330.86	2.98	-58.52
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005001568	0	40	0.0	-61.91	331.60	2.06	-59.85
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005001569	0	40	0.0	-72.72	329.55	2.07	-70.65
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005001570	0	40	0.0	-41.49	321.63	2.01	-39.48
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005001571	0	37	0.0	-58.70	308.42	1.45	-57.25
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005001572	0	38	0.0	-45.65	310.52	2.67	-42.98
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005001573	0	38	0.0	-48.83	312.68	1.14	-47.69
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005001574	0	38	0.0	-43.31	310.30	2.62	-40.69
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005001575	0	37	0.0	-43.10	304.19	2.30	-40.80
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005001576	0	40	0.0	-67.11	323.10	2.88	-64.23
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005001577	0	36	0.0	-67.59	304.84	0.80	-66.79
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005001578	0	40	0.0	-62.10	322.98	2.84	-59.26
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)N	REAL250005001579	0	32	-1.0	-50.30	279.60	-0.34	-50.64
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005001579	1	33	0.0	-47.03	282.66	0.05	-46.98
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250005001580	0	38	-1.0	-47.77	315.23	1.09	-46.68
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005001580	1	39	0.0	-46.45	316.71	1.40	-45.05
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250005001581	0	41	-1.0	-50.57	335.88	1.98	-48.59
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005001581	1	42	0.0	-45.33	340.15	2.04	-43.29
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005001582	0	39	0.0	-73.06	326.34	1.59	-71.47
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250005001583	0	36	-1.0	-50.18	316.00	-3.40	-53.58
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001584	0	35	-1.0	-50.63	298.41	0.45	-50.18
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001584	1	36	0.0	-45.58	301.51	0.79	-44.79
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CON	REAL250005001585	0	30	-1.0	-51.89	272.13	0.29	-51.60
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001586	0	33	0.0	-44.29	283.54	1.33	-42.96
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250005001587	0	41	-1.0	-47.50	330.96	1.91	-45.59
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250005001588	0	39	-1.0	-49.98	321.35	1.67	-48.31
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005001588	1	40	0.0	-53.01	323.92	1.94	-51.07
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005001589	0	42	0.0	-75.11	347.84	2.37	-72.74
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005001590	0	33	-1.0	-50.80	287.53	0.64	-50.16
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001591	0	36	0.0	-56.90	305.09	1.88	-55.02
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005001592	0	38	0.0	-43.72	314.51	2.93	-40.79
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250005001593	0	39	-1.0	-49.42	323.64	2.13	-47.29
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005001593	1	40	0.0	-50.41	325.93	2.35	-48.06
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005001594	0	36	0.0	-44.07	300.50	0.83	-43.24
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001595	0	41	-1.0	-52.02	335.83	1.74	-50.28
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001595	1	42	0.0	-49.31	338.18	2.11	-47.20
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005001596	0	37	0.0	-56.17	304.23	2.11	-54.06
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005001597	0	37	0.0	-67.38	320.76	-2.13	-69.51
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250005001597	1	36	-1.0	-47.98	317.46	-2.54	-50.52
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005001598	0	40	0.0	-42.78	336.89	3.74	-39.04
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005001599	0	40	0.0	-53.46	336.76	3.45	-50.01
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005001600	0	39	0.0	-40.95	322.38	2.68	-38.27
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005001601	0	42	0.0	-53.61	343.94	3.27	-50.34
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005001602	0	37	0.0	-40.90	315.34	2.88	-38.02
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005001603	0	32	-1.0	-46.92	279.74	-0.35	-47.27
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005001603	1	33	0.0	-47.34	283.04	-0.02	-47.36
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005001604	0	40	0.0	-41.45	323.08	3.13	-38.32
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001605	0	36	0.0	-43.21	300.55	1.84	-41.37
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250005001606	0	38	-1.0	-51.38	313.66	1.08	-50.30
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005001606	1	39	0.0	-46.47	316.70	1.40	-45.07
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005001607	0	37	0.0	-42.89	304.95	2.30	-40.59
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005001608	0	40	0.0	-41.35	324.42	3.08	-38.27
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005001609	0	32	-1.0	-46.93	279.61	-0.34	-47.27
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005001609	1	33	0.0	-47.25	283.05	-0.02	-47.27
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250005001610	0	38	-1.0	-50.59	314.51	1.40	-49.19
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005001610	1	39	0.0	-45.80	317.62	1.73	-44.07
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001611	0	41	-1.0	-47.24	334.53	2.08	-45.16
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001611	1	42	0.0	-45.88	335.61	2.36	-43.52
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005001612	0	38	0.0	-72.10	318.34	2.85	-69.25
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005001613	0	40	0.0	-41.34	325.86	3.03	-38.31
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005001614	0	38	0.0	-65.34	315.17	1.55	-63.79
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250005001614	1	37	-1.0	-53.38	313.35	0.14	-53.24
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001615	0	36	0.0	-42.87	305.22	2.18	-40.69
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005001616	0	37	0.0	-67.58	309.81	1.21	-66.37
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001617	0	38	-1.0	-47.37	321.87	1.25	-46.12
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001617	1	39	0.0	-46.02	323.00	1.55	-44.47
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001618	0	36	0.0	-43.26	300.56	1.84	-41.42
CCCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001619	0	41	-1.0	-47.37	343.23	2.04	-45.33
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001619	1	42	0.0	-46.03	344.50	2.33	-43.70
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005001620	0	36	0.0	-62.67	300.88	0.68	-61.99
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005001621	0	40	0.0	-57.23	323.64	2.59	-54.64
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005001622	0	36	0.0	-44.06	300.51	0.83	-43.23
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005001623	0	36	0.0	-44.22	300.50	0.83	-43.39
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005001624	0	42	0.0	-41.96	332.69	2.25	-39.71
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005001625	0	36	-1.0	-49.31	305.16	1.05	-48.26
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005001625	1	37	0.0	-52.10	307.11	1.34	-50.76
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250005001626	0	37	-1.0	-48.88	312.61	-0.72	-49.60
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005001627	0	40	0.0	-47.47	324.99	2.79	-44.68
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250005001628	0	37	-1.0	-48.92	311.27	-0.66	-49.58
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005001629	0	37	0.0	-63.85	317.15	0.36	-63.49
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005001630	0	42	0.0	-64.25	338.95	1.77	-62.48
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005001631	0	39	0.0	-66.29	322.82	1.53	-64.76
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005001632	0	39	0.0	-60.79	315.41	1.09	-59.70
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001633	0	35	-1.0	-50.60	298.41	0.45	-50.15
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001633	1	36	0.0	-45.73	301.49	0.79	-44.94
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005001634	0	40	0.0	-42.30	326.39	2.57	-39.73
COCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001635	0	36	-1.0	-46.44	313.21	-1.28	-47.72
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005001636	0	42	0.0	-70.35	329.79	1.92	-68.43
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005001637	0	37	0.0	-55.91	308.13	1.73	-54.18
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001638	0	37	0.0	-64.13	315.89	0.10	-64.03
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001639	0	35	0.0	-44.89	310.97	2.67	-42.22
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001639	1	34	-1.0	-50.84	307.99	1.31	-49.53
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005001640	0	42	0.0	-42.14	344.50	3.62	-38.52
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)CCC1	REAL250005001641	0	40	0.0	-50.28	323.26	3.10	-47.18
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001642	0	39	0.0	-41.62	322.25	2.68	-38.94
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001643	0	42	0.0	-41.17	343.74	3.44	-37.73
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005001644	0	40	0.0	-39.54	332.22	3.41	-36.13
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005001645	0	40	0.0	-65.99	324.52	2.87	-63.12
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005001646	0	38	0.0	-65.13	316.50	1.50	-63.63
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250005001646	1	37	-1.0	-53.49	312.00	0.19	-53.30
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005001647	0	40	0.0	-45.61	325.44	1.93	-43.68
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250005001648	0	39	-1.0	-47.40	331.97	2.03	-45.37
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005001648	1	40	0.0	-45.75	332.93	2.34	-43.41
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005001649	0	38	0.0	-65.33	315.16	1.57	-63.76
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250005001649	1	37	-1.0	-53.56	313.44	0.13	-53.43
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250005001650	0	39	-1.0	-51.54	326.77	1.69	-49.85
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005001650	1	40	0.0	-46.59	329.24	2.13	-44.46
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001651	0	39	0.0	-57.77	322.63	2.56	-55.21
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001652	0	39	0.0	-42.03	317.79	2.60	-39.43
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005001653	0	37	0.0	-66.05	307.76	1.26	-64.79
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005001654	0	39	0.0	-63.69	317.03	1.32	-62.37
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001655	0	42	0.0	-67.90	348.09	3.47	-64.43
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005001656	0	40	0.0	-44.91	320.23	2.92	-41.99
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250005001657	0	36	-1.0	-50.32	316.15	-3.41	-53.73
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005001658	0	38	0.0	-41.58	312.72	-0.61	-42.19
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005001659	0	36	-1.0	-48.25	311.23	1.19	-47.06
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005001659	1	37	0.0	-48.54	307.58	1.60	-46.94
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005001660	0	39	0.0	-69.28	322.16	1.31	-67.97
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001661	0	36	0.0	-43.25	300.55	1.85	-41.40
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2C)CC1	REAL250005001662	0	37	0.0	-50.43	309.83	2.84	-47.59
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001663	0	41	-1.0	-50.67	341.41	2.00	-48.67
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001663	1	42	0.0	-46.14	344.49	2.33	-43.81
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250005001664	0	39	-1.0	-47.30	323.24	2.13	-45.17
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005001665	0	40	0.0	-68.54	326.17	1.80	-66.74
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005001666	0	35	0.0	-67.26	300.55	1.95	-65.31
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005001667	0	38	0.0	-66.59	315.74	2.84	-63.75
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001668	0	36	-1.0	-47.03	313.65	1.00	-46.03
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001668	1	37	0.0	-43.38	315.82	1.31	-42.07
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005001669	0	36	-1.0	-49.33	307.61	-2.48	-51.81
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005001670	0	36	-1.0	-49.33	307.61	-2.48	-51.81
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005001671	0	40	0.0	-62.15	322.97	2.85	-59.30
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005001672	0	40	0.0	-42.29	326.24	2.58	-39.71
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005001673	0	40	0.0	-42.34	330.43	2.37	-39.97
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250005001674	0	41	-1.0	-49.24	330.21	1.71	-47.53
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005001674	1	42	0.0	-49.22	330.88	1.93	-47.29
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005001675	0	40	0.0	-68.34	333.92	2.01	-66.33
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005001676	0	40	0.0	-71.39	330.61	1.92	-69.47
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005001677	0	40	0.0	-56.97	326.19	1.86	-55.11
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001678	0	42	0.0	-65.18	341.27	2.35	-62.83
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005001679	0	40	0.0	-65.29	331.75	2.25	-63.04
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001680	0	39	0.0	-54.49	326.78	2.73	-51.76
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250005001681	0	37	-1.0	-49.65	313.90	1.55	-48.10
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005001681	1	38	0.0	-51.43	317.33	1.80	-49.63
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005001682	0	36	0.0	-68.18	311.46	0.84	-67.34
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001683	0	40	0.0	-54.04	339.58	3.29	-50.75
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250005001684	0	33	-1.0	-53.44	292.47	1.00	-52.44
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005001685	0	40	0.0	-61.66	326.02	1.76	-59.90
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005001686	0	38	0.0	-69.46	321.95	1.94	-67.52
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250005001687	0	33	-1.0	-51.97	293.16	0.98	-50.99
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCCON	REAL250005001688	0	36	-1.0	-51.83	314.58	0.84	-50.99
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001689	0	36	-1.0	-48.60	312.82	-1.22	-49.82
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005001690	0	42	0.0	-41.95	332.70	2.26	-39.69
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005001691	0	42	0.0	-42.96	335.73	2.13	-40.83
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250005001692	0	36	-1.0	-53.94	308.49	1.74	-52.20
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001693	0	39	0.0	-43.13	318.95	1.63	-41.50
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001694	0	39	0.0	-43.36	319.08	1.62	-41.74
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005001695	0	40	0.0	-52.03	326.61	1.76	-50.27
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005001696	0	32	-1.0	-43.99	286.22	-0.21	-44.20
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001697	0	38	-1.0	-47.38	321.86	1.25	-46.13
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1C	REAL250005001697	1	39	0.0	-46.19	322.98	1.55	-44.64
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005001698	0	40	0.0	-49.14	326.80	2.24	-46.90
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005001699	0	34	0.0	-64.41	293.82	0.76	-63.65
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005001700	0	40	0.0	-67.29	328.94	1.74	-65.55
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005001701	0	38	0.0	-77.58	320.86	1.95	-75.63
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005001702	0	38	0.0	-59.57	314.60	2.70	-56.87
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005001703	0	40	0.0	-56.70	324.92	2.73	-53.97
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C1	REAL250005001704	0	36	-1.0	-45.27	309.85	-1.31	-46.58
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250005001704	1	37	0.0	-46.53	313.16	-0.99	-47.52
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C1	REAL250005001705	0	34	-1.0	-49.80	302.38	-0.55	-50.35
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(OC(C)C)C=C1	REAL250005001706	0	37	0.0	-43.53	313.79	0.37	-43.16
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1	REAL250005001707	0	37	-1.0	-47.10	319.50	-0.39	-47.49
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1	REAL250005001708	0	36	-1.0	-48.59	309.86	-1.31	-49.90
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250005001708	1	37	0.0	-46.36	312.80	-0.92	-47.28
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1	REAL250005001709	0	36	-1.0	-48.13	309.55	-1.26	-49.39
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250005001709	1	37	0.0	-46.29	312.78	-0.93	-47.22
CC(C)OC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250005001710	0	38	0.0	-63.46	323.95	-0.21	-63.67
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C12CC(C1)C[NH2+]2	REAL250005001711	0	35	0.0	-50.12	306.88	1.98	-48.14
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001712	0	36	0.0	-68.84	309.27	0.91	-67.93
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC1	REAL250005001713	0	34	0.0	-49.24	303.71	0.78	-48.46
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001714	0	36	0.0	-62.16	304.54	0.66	-61.50
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C1	REAL250005001715	0	35	0.0	-80.19	311.40	1.34	-78.85
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001716	0	34	0.0	-58.03	300.48	0.88	-57.15
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005001717	0	35	0.0	-45.68	302.45	2.12	-43.56
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005001718	0	35	0.0	-44.77	300.81	2.02	-42.75
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CCC[NH2+]1	REAL250005001719	0	34	0.0	-42.74	296.99	1.75	-40.99
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001720	0	33	0.0	-66.99	295.59	0.30	-66.69
CC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001721	0	29	-1.0	-45.84	270.34	-0.84	-46.68
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001721	1	30	0.0	-46.88	273.27	-0.45	-47.33
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001722	0	35	-1.0	-50.05	303.86	0.57	-49.48
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001722	1	36	0.0	-46.47	307.31	0.90	-45.57
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001723	0	36	0.0	-72.28	317.09	1.09	-71.19
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001724	0	32	-1.0	-49.48	289.02	-0.04	-49.52
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001724	1	33	0.0	-45.42	292.10	0.29	-45.13
NOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001725	0	27	-1.0	-51.12	262.87	-0.22	-51.34
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001726	0	30	0.0	-44.29	274.28	0.82	-43.47
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC1	REAL250005001727	0	30	-1.0	-47.98	279.99	0.08	-47.90
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001728	0	33	0.0	-56.62	295.83	1.38	-55.24
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005001729	0	35	0.0	-43.79	306.32	2.35	-41.44
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001730	0	33	0.0	-43.58	291.24	0.33	-43.25
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CC[NH2+]C1	REAL250005001731	0	34	0.0	-55.96	296.30	1.53	-54.43
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001732	0	36	0.0	-40.95	313.13	2.19	-38.76
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001733	0	34	0.0	-40.89	305.94	2.38	-38.51
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001734	0	29	-1.0	-49.06	270.34	-0.84	-49.90
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001734	1	30	0.0	-46.93	273.27	-0.45	-47.38
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001735	0	33	0.0	-43.11	291.16	1.36	-41.75
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001736	0	35	-1.0	-50.02	304.26	0.59	-49.43
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001736	1	36	0.0	-46.45	307.31	0.90	-45.55
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)[C@@H]1CCC[NH2+]1	REAL250005001737	0	34	0.0	-44.39	296.71	1.69	-42.70
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001738	0	29	-1.0	-48.99	270.05	-0.77	-49.76
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001738	1	30	0.0	-47.11	273.65	-0.52	-47.63
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001739	0	35	-1.0	-49.42	305.12	0.91	-48.51
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001739	1	36	0.0	-46.07	306.91	0.89	-45.18
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005001740	0	35	0.0	-71.55	309.08	2.34	-69.21
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001741	0	33	0.0	-42.89	295.96	1.68	-41.21
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C1	REAL250005001742	0	34	0.0	-67.25	300.46	0.71	-66.54
CCCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001743	0	35	-1.0	-49.58	310.51	0.72	-48.86
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001743	1	36	0.0	-45.81	313.60	1.05	-44.76
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001744	0	33	0.0	-43.11	291.16	1.35	-41.76
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001745	0	33	0.0	-62.25	291.48	0.19	-62.06
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001746	0	33	0.0	-43.61	291.24	0.32	-43.29
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001747	0	33	0.0	-44.23	291.24	0.33	-43.90
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CCC1	REAL250005001748	0	33	-1.0	-50.81	294.49	0.57	-50.24
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CCC1	REAL250005001748	1	34	0.0	-53.05	297.31	0.81	-52.24
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001749	0	34	0.0	-63.43	307.89	-0.15	-63.58
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001750	0	36	0.0	-66.03	313.56	1.03	-65.00
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001751	0	36	0.0	-41.93	306.52	0.90	-41.03
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001752	0	32	-1.0	-46.08	290.97	-0.02	-46.10
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001752	1	33	0.0	-45.81	292.10	0.29	-45.52
COCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001753	0	33	-1.0	-45.48	303.94	-1.79	-47.27
CC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C[NH2+]C1	REAL250005001754	0	34	0.0	-55.95	298.85	1.22	-54.73
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001755	0	34	0.0	-64.28	306.51	-0.40	-64.68
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001756	0	32	0.0	-44.95	301.71	2.17	-42.78
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001756	1	31	-1.0	-49.76	298.73	0.80	-48.96
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001757	0	36	0.0	-41.50	312.84	2.18	-39.32
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001758	0	36	0.0	-57.37	313.22	2.06	-55.31
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001759	0	36	0.0	-42.97	309.97	2.03	-40.94
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)C1	REAL250005001760	0	34	0.0	-65.94	299.83	0.68	-65.26
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001761	0	36	0.0	-63.20	307.77	0.82	-62.38
NC(C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CC1	REAL250005001762	0	33	-1.0	-50.10	296.48	0.90	-49.20
[NH3+]C(C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1CC1	REAL250005001762	1	34	0.0	-48.82	299.65	1.02	-47.80
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001763	0	36	0.0	-68.62	312.76	0.81	-67.81
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001764	0	33	0.0	-43.14	291.16	1.36	-41.78
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC1	REAL250005001765	0	34	0.0	-50.82	304.07	1.84	-48.98
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1=CC[NH2+]C1	REAL250005001766	0	32	0.0	-67.00	291.29	1.44	-65.56
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1=CCC[NH2+]C1	REAL250005001767	0	35	0.0	-66.43	306.49	2.33	-64.10
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001768	0	33	-1.0	-49.21	303.28	0.47	-48.74
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001768	1	34	0.0	-43.26	306.42	0.81	-42.45
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001769	0	33	-1.0	-48.08	298.21	-2.98	-51.06
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001770	0	33	-1.0	-48.08	298.21	-2.98	-51.06
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001771	0	36	0.0	-54.15	317.51	2.23	-51.92
NC1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC=CC1	REAL250005001772	0	34	-1.0	-48.41	304.62	1.04	-47.37
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC(F)=C2)CC=CC1	REAL250005001772	1	35	0.0	-52.03	307.96	1.31	-50.72
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001773	0	33	0.0	-67.99	302.06	0.34	-67.65
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001774	0	30	-1.0	-52.38	283.08	0.50	-51.88
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CC(F)=C3)C[C@@H]12	REAL250005001775	0	35	0.0	-68.23	312.69	1.43	-66.80
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001776	0	30	-1.0	-51.02	283.78	0.49	-50.53
NOCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001777	0	33	-1.0	-50.68	305.32	0.33	-50.35
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001778	0	33	-1.0	-45.49	303.94	-1.79	-47.28
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001779	0	33	-1.0	-52.71	299.24	1.23	-51.48
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001780	0	36	0.0	-42.74	309.69	1.13	-41.61
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001781	0	36	0.0	-43.38	309.69	1.13	-42.25
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001782	0	29	-1.0	-45.29	276.29	-0.71	-46.00
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001783	0	35	-1.0	-49.45	310.51	0.72	-48.73
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001783	1	36	0.0	-46.27	313.60	1.05	-45.22
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC(F)=C1	REAL250005001784	0	31	0.0	-64.19	284.44	0.26	-63.93
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC3=CC=CC(F)=C3)C[C@H]12	REAL250005001785	0	35	0.0	-77.17	311.47	1.47	-75.70
O=C([N-]S(=O)(=O)CC1=CC=CC(F)=C1)C1C=CC[NH2+]C1	REAL250005001786	0	35	0.0	-59.10	306.70	2.13	-56.97
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C1C	REAL250005001787	0	36	-1.0	-46.92	305.20	-1.16	-48.08
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1C	REAL250005001787	1	37	0.0	-48.24	308.93	-1.01	-49.25
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)CON)C=C1C	REAL250005001788	0	34	-1.0	-51.03	298.15	-0.58	-51.61
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(OC)C=C1C	REAL250005001789	0	37	0.0	-45.10	309.14	0.52	-44.58
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1C	REAL250005001790	0	37	-1.0	-48.83	314.84	-0.24	-49.07
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1C	REAL250005001791	0	36	-1.0	-49.85	305.61	-1.32	-51.17
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1C	REAL250005001791	1	37	0.0	-47.63	308.93	-1.01	-48.64
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1C	REAL250005001792	0	36	-1.0	-46.51	305.62	-1.33	-47.84
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1C	REAL250005001792	1	37	0.0	-47.80	308.54	-0.94	-48.74
COC1=CC(C)=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1C	REAL250005001793	0	38	0.0	-65.13	319.32	-0.06	-65.19
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001794	0	44	0.0	-55.45	341.56	0.17	-55.28
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001795	0	37	-1.0	-44.91	305.21	-1.40	-46.31
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001795	1	38	0.0	-44.55	306.29	-1.11	-45.66
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001796	0	37	-1.0	-48.46	303.71	-1.42	-49.88
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001796	1	38	0.0	-46.15	305.33	-0.85	-47.00
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001797	0	38	0.0	-42.43	306.73	-0.72	-43.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005001798	0	36	0.0	-40.83	292.11	-0.16	-40.99
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001799	0	38	0.0	-42.59	306.73	-0.72	-43.31
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250005001800	0	40	0.0	-73.03	312.08	-0.09	-73.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250005001801	0	39	0.0	-38.43	308.52	0.64	-37.79
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250005001802	0	37	0.0	-72.11	302.87	-0.67	-72.78
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCCC1	REAL250005001803	0	39	0.0	-48.01	305.64	0.47	-47.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250005001804	0	37	0.0	-47.42	296.66	0.10	-47.32
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250005001805	0	32	-1.0	-51.80	284.19	-1.38	-53.18
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005001806	0	34	0.0	-48.09	282.31	-0.69	-48.78
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250005001807	0	37	0.0	-45.21	296.98	-0.04	-45.25
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250005001808	0	40	0.0	-66.10	314.14	0.85	-65.25
C=CCCC(N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001809	0	35	-1.0	-44.62	300.82	-1.34	-45.96
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001809	1	36	0.0	-45.84	301.95	-1.04	-46.88
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001810	0	41	0.0	-42.47	328.23	0.06	-42.41
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250005001811	0	33	0.0	-81.57	300.25	-0.99	-82.56
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001812	0	41	0.0	-42.65	328.23	0.06	-42.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250005001813	0	39	0.0	-59.16	313.45	0.57	-58.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250005001814	0	37	0.0	-40.65	308.29	0.41	-40.24
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001815	0	36	0.0	-56.55	287.87	-0.54	-57.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250005001816	0	37	0.0	-72.62	296.91	0.47	-72.15
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001817	0	41	0.0	-67.14	315.18	-0.93	-68.07
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250005001818	0	42	0.0	-44.39	313.77	-0.34	-44.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250005001819	0	39	0.0	-59.05	307.81	-0.19	-59.24
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250005001820	0	38	-1.0	-47.41	323.29	1.26	-46.15
COCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC[NH2+]C1	REAL250005001821	0	40	0.0	-55.43	322.15	-1.12	-56.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250005001822	0	39	0.0	-56.72	331.48	-0.30	-57.02
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250005001822	1	38	-1.0	-53.23	328.42	-0.64	-53.87
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005001823	0	34	0.0	-79.02	286.94	-1.34	-80.36
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250005001824	0	36	-1.0	-44.68	304.98	-3.51	-48.19
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005001825	0	36	0.0	-46.14	293.86	-0.91	-47.05
CC(C)C(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C(C)[NH3+]	REAL250005001826	0	41	0.0	-44.75	313.96	-0.44	-45.19
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001827	0	44	0.0	-41.60	323.03	0.06	-41.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250005001828	0	36	0.0	-51.50	309.98	-1.08	-52.58
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250005001828	1	35	-1.0	-46.32	308.85	-1.39	-47.71
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250005001829	0	39	0.0	-73.07	306.17	-0.66	-73.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250005001830	0	40	0.0	-70.85	320.60	0.88	-69.97
CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC[NH2+]1	REAL250005001831	0	39	0.0	-45.74	306.60	0.78	-44.96
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005001832	0	36	0.0	-60.07	297.00	-0.18	-60.25
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250005001833	0	33	0.0	-77.06	291.88	-1.99	-79.05
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250005001833	1	32	-1.0	-51.53	288.42	-2.39	-53.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250005001834	0	32	-1.0	-47.37	279.04	-1.89	-49.26
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250005001835	0	39	0.0	-75.28	337.32	-0.19	-75.47
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001836	0	36	0.0	-69.50	297.10	-2.24	-71.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005001837	0	36	0.0	-61.31	298.29	-1.07	-62.38
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250005001838	0	37	0.0	-82.51	307.89	-0.63	-83.14
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250005001839	0	40	0.0	-51.49	317.24	-0.01	-51.50
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250005001839	1	39	-1.0	-47.22	315.30	-0.28	-47.50
CN(C1CC1)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250005001840	0	38	0.0	-81.38	319.49	1.02	-80.36
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001841	0	44	0.0	-50.57	330.63	-0.22	-50.79
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001842	0	39	0.0	-58.25	313.83	0.42	-57.83
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005001843	0	36	0.0	-70.86	297.17	-1.16	-72.02
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250005001844	0	36	0.0	-63.20	296.44	-0.36	-63.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250005001845	0	37	0.0	-54.27	305.07	-2.94	-57.21
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001846	0	38	-1.0	-44.24	321.61	-2.73	-46.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005001847	0	36	0.0	-39.80	287.83	-1.12	-40.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005001848	0	39	0.0	-68.29	311.32	-0.71	-69.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250005001849	0	39	0.0	-47.13	300.46	-0.65	-47.78
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250005001850	0	39	0.0	-58.25	304.65	-0.92	-59.17
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250005001851	0	42	0.0	-45.70	317.40	-0.18	-45.88
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250005001852	0	39	0.0	-68.61	312.10	-0.58	-69.19
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC[NH2+]1	REAL250005001853	0	39	0.0	-63.32	311.70	0.35	-62.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250005001854	0	35	-1.0	-50.13	301.11	0.24	-49.89
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250005001855	0	38	0.0	-59.41	302.68	0.39	-59.02
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250005001856	0	40	0.0	-37.32	323.99	1.23	-36.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250005001857	0	40	0.0	-43.34	315.63	0.58	-42.76
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005001858	0	40	0.0	-51.21	323.67	-1.34	-52.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250005001859	0	37	0.0	-62.58	298.45	-1.65	-64.23
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005001860	0	34	0.0	-43.46	281.12	-0.18	-43.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250005001861	0	40	0.0	-71.61	325.54	1.00	-70.61
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250005001862	0	38	0.0	-61.76	306.61	-1.85	-63.61
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250005001863	0	40	0.0	-56.06	309.27	-1.60	-57.66
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005001864	0	34	0.0	-45.40	278.88	-1.90	-47.30
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001865	0	32	-1.0	-46.12	293.14	-1.60	-47.72
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)OC(C[NH3+])=C1	REAL250005001866	0	36	0.0	-80.12	309.46	-1.29	-81.41
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)OC(CN)=C1	REAL250005001866	1	35	-1.0	-51.81	306.00	-1.70	-53.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250005001867	0	36	0.0	-46.61	303.73	-1.86	-48.47
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250005001868	0	39	0.0	-53.26	324.73	1.13	-52.13
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250005001869	0	40	0.0	-58.75	322.16	0.95	-57.80
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250005001870	0	31	-1.0	-50.68	279.02	-5.90	-56.58
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250005001870	1	32	0.0	-56.94	282.49	-5.49	-62.43
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250005001871	0	33	0.0	-59.31	287.33	-1.61	-60.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250005001872	0	40	0.0	-58.05	312.45	0.57	-57.48
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001873	0	40	0.0	-53.74	326.32	0.86	-52.88
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250005001874	0	42	0.0	-68.94	319.38	0.22	-68.72
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005001875	0	34	0.0	-41.02	274.67	-0.40	-41.42
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001876	0	39	0.0	-53.95	312.24	0.22	-53.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005001877	0	37	0.0	-36.32	288.58	0.84	-35.48
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005001878	0	37	0.0	-59.08	290.62	-0.23	-59.31
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250005001879	0	37	0.0	-46.60	297.59	0.43	-46.17
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCCN2	REAL250005001879	1	36	-1.0	-49.53	294.46	-0.81	-50.34
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005001880	0	36	0.0	-65.65	289.56	-0.31	-65.96
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250005001881	0	32	-1.0	-53.52	282.91	-0.23	-53.75
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250005001882	0	32	-1.0	-54.16	282.79	-0.21	-54.37
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250005001883	0	36	0.0	-86.42	308.63	-0.06	-86.48
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005001884	0	36	0.0	-60.44	290.60	-0.37	-60.81
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC1=CC=CC=C1	REAL250005001885	0	39	0.0	-41.26	327.02	0.61	-40.65
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250005001885	1	38	-1.0	-48.29	323.99	0.30	-47.99
CC(C)CC(N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001886	0	37	-1.0	-44.91	305.23	-1.38	-46.29
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001886	1	38	0.0	-44.54	306.58	-1.10	-45.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250005001887	0	32	-1.0	-47.53	282.29	-6.56	-54.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC(N)=O	REAL250005001887	1	33	0.0	-38.77	283.00	-6.21	-44.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250005001888	0	32	-1.0	-49.89	278.19	0.11	-49.78
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001889	0	41	0.0	-42.39	323.10	0.93	-41.46
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250005001890	0	35	-1.0	-47.23	302.53	-0.46	-47.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C1=CC=CC=C1	REAL250005001890	1	36	0.0	-43.55	305.79	-0.14	-43.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250005001891	0	41	0.0	-75.26	335.62	-0.01	-75.27
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)(C)C	REAL250005001892	0	38	0.0	-45.60	298.21	-0.95	-46.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250005001892	1	37	-1.0	-45.05	297.13	-1.25	-46.30
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005001893	0	36	0.0	-50.38	290.74	-1.24	-51.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250005001894	0	39	0.0	-41.45	323.37	0.76	-40.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250005001895	0	36	0.0	-76.91	308.64	-0.07	-76.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005001896	0	38	0.0	-73.03	314.12	-0.79	-73.82
CC1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1N	REAL250005001897	0	35	-1.0	-54.07	300.68	0.54	-53.53
CC1=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=CC=C1N	REAL250005001898	0	35	-1.0	-55.14	300.57	0.55	-54.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250005001899	0	35	-1.0	-49.80	305.29	0.37	-49.43
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250005001900	0	35	-1.0	-49.94	305.30	0.36	-49.58
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250005001901	0	39	0.0	-63.69	308.39	0.38	-63.31
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005001902	0	34	0.0	-39.01	280.06	-0.16	-39.17
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250005001903	0	36	-1.0	-54.77	307.79	1.10	-53.67
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005001904	0	36	0.0	-48.33	292.20	-0.81	-49.14
CCCC(C)(N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001905	0	37	-1.0	-45.98	303.39	-1.30	-47.28
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001905	1	38	0.0	-47.03	304.58	-1.01	-48.04
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250005001906	0	40	0.0	-66.08	317.52	1.02	-65.06
CN(C1CC1)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005001907	0	33	0.0	-65.80	287.04	-5.29	-71.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250005001907	1	32	-1.0	-45.39	283.74	-5.69	-51.08
CN(C1CC1)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250005001908	0	38	0.0	-63.11	304.12	-2.47	-65.58
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005001909	0	36	0.0	-41.57	303.17	0.58	-40.99
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250005001910	0	39	0.0	-60.21	303.65	-0.82	-61.03
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005001911	0	36	0.0	-52.10	303.04	0.29	-51.81
CN(C1CC1)S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250005001912	0	35	-1.0	-45.22	303.09	0.79	-44.43
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001913	0	38	0.0	-52.26	310.22	0.11	-52.15
COC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC[NH2+]CC1	REAL250005001914	0	40	0.0	-65.08	315.15	-1.36	-66.44
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005001915	0	36	0.0	-40.38	290.69	-0.10	-40.48
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001916	0	35	-1.0	-45.43	311.24	-1.45	-46.88
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250005001917	0	35	-1.0	-47.28	302.55	-0.46	-47.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C1=CC=CC=C1	REAL250005001917	1	36	0.0	-43.65	305.81	-0.14	-43.79
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005001918	0	36	0.0	-40.34	290.72	-0.10	-40.44
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001919	0	35	-1.0	-48.79	309.29	-1.47	-50.26
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001920	0	37	-1.0	-47.96	298.66	-1.12	-49.08
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001920	1	38	0.0	-45.11	301.76	-0.80	-45.91
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005001921	0	34	0.0	-70.04	284.27	-0.34	-70.38
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005001922	0	36	0.0	-39.73	292.24	-0.04	-39.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250005001923	0	42	0.0	-67.47	330.80	1.06	-66.41
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005001924	0	34	0.0	-63.41	282.79	-1.54	-64.95
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250005001924	1	33	-1.0	-50.28	279.60	-2.90	-53.18
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CC=CC=C1	REAL250005001925	0	39	0.0	-41.25	327.02	0.61	-40.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250005001925	1	38	-1.0	-45.50	326.30	0.33	-45.17
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250005001926	0	42	0.0	-70.71	330.80	1.08	-69.63
CN(C1CC1)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250005001927	0	40	0.0	-68.55	325.12	0.11	-68.44
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250005001928	0	30	-1.0	-42.72	270.29	-2.52	-45.24
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005001928	1	31	0.0	-40.95	273.57	-1.09	-42.04
COCCC(N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001929	0	35	-1.0	-48.85	298.22	-3.64	-52.49
CCCCC(N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001930	0	37	-1.0	-44.69	309.50	-1.12	-45.81
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001930	1	38	0.0	-45.16	310.64	-0.82	-45.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250005001931	0	35	-1.0	-47.27	302.55	-0.46	-47.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1	REAL250005001931	1	36	0.0	-43.53	305.79	-0.14	-43.67
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250005001932	0	39	0.0	-66.12	308.37	0.36	-65.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250005001933	0	39	0.0	-50.30	321.79	1.12	-49.18
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250005001934	0	39	0.0	-54.67	304.43	0.04	-54.63
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250005001935	0	39	0.0	-44.71	304.40	0.27	-44.44
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005001936	0	36	0.0	-53.79	290.89	-0.63	-54.42
CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC[NH2+]C1	REAL250005001937	0	39	0.0	-50.50	305.84	0.63	-49.87
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250005001938	0	32	-1.0	-47.75	288.35	-0.13	-47.88
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250005001939	0	39	0.0	-77.01	311.33	-0.70	-77.71
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250005001940	0	39	0.0	-60.23	304.79	-0.87	-61.10
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001941	0	38	0.0	-40.79	299.38	-0.89	-41.68
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250005001942	0	31	-1.0	-50.91	277.78	-1.15	-52.06
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250005001943	0	33	-1.0	-46.56	279.59	-3.83	-50.39
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005001944	0	36	0.0	-45.43	291.14	-0.37	-45.80
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250005001945	0	37	0.0	-40.68	299.73	-1.75	-42.43
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250005001945	1	36	-1.0	-49.86	299.18	-2.88	-52.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250005001946	0	33	-1.0	-46.12	278.87	-3.88	-50.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250005001947	0	28	-1.0	-51.12	269.24	-2.07	-53.19
CN(C1CC1)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005001948	0	33	0.0	-62.07	283.43	-2.67	-64.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250005001949	0	31	-1.0	-55.84	291.42	-3.60	-59.44
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250005001949	1	32	0.0	-80.32	294.89	-3.20	-83.52
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005001950	0	38	0.0	-62.72	305.49	-1.18	-63.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250005001951	0	31	-1.0	-46.54	287.26	-1.88	-48.42
CC1=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)SC(N)=N1	REAL250005001952	0	31	-1.0	-50.99	286.30	-1.46	-52.45
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001953	0	39	0.0	-44.13	329.97	-0.26	-44.39
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC[NH2+]1	REAL250005001954	0	40	0.0	-43.97	320.53	1.43	-42.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250005001955	0	36	-1.0	-54.88	305.84	-3.02	-57.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250005001956	0	39	0.0	-39.09	302.72	0.31	-38.78
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250005001957	0	33	-1.0	-55.84	291.56	-1.67	-57.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250005001958	0	33	0.0	-79.66	291.57	-1.98	-81.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250005001958	1	32	-1.0	-51.24	288.10	-2.38	-53.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250005001959	0	37	0.0	-45.43	296.19	-0.12	-45.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005001960	0	33	0.0	-57.16	278.64	-1.09	-58.25
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250005001961	0	38	0.0	-60.89	303.65	-2.78	-63.67
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250005001962	0	40	0.0	-42.49	327.57	-0.63	-43.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)CNCC1CCCO1	REAL250005001962	1	39	-1.0	-50.24	324.92	-1.97	-52.21
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005001963	0	36	0.0	-41.29	292.53	-0.54	-41.83
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250005001964	0	32	-1.0	-44.60	284.52	0.19	-44.41
COCC(N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001965	0	32	-1.0	-43.76	279.48	-4.45	-48.21
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001966	0	38	-1.0	-45.73	314.47	0.68	-45.05
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1	REAL250005001967	0	38	-1.0	-47.70	323.96	0.22	-47.48
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250005001968	0	37	0.0	-59.89	302.67	0.01	-59.88
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)F	REAL250005001969	0	32	0.0	-48.79	279.94	-2.12	-50.91
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250005001969	1	31	-1.0	-42.67	278.86	-2.41	-45.08
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005001970	0	38	0.0	-68.95	296.07	-1.13	-70.08
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250005001971	0	37	0.0	-65.71	301.77	0.29	-65.42
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001972	0	33	0.0	-62.33	282.06	-2.94	-65.27
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250005001973	0	36	0.0	-70.57	299.79	-0.26	-70.83
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250005001974	0	40	0.0	-46.80	318.48	1.94	-44.86
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(NC2CC2)CCC1	REAL250005001974	1	39	-1.0	-47.62	321.39	0.26	-47.36
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250005001975	0	34	0.0	-68.83	298.97	-2.86	-71.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250005001975	1	33	-1.0	-44.81	295.51	-3.26	-48.07
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250005001976	0	32	-1.0	-46.85	283.12	-1.29	-48.14
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250005001977	0	32	-1.0	-57.74	286.29	-1.81	-59.55
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001978	0	35	-1.0	-52.57	298.93	0.45	-52.12
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001979	0	44	0.0	-39.68	337.01	1.39	-38.29
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250005001980	0	40	0.0	-54.88	324.46	-1.38	-56.26
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001981	0	40	-1.0	-45.05	323.55	-0.74	-45.79
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001981	1	41	0.0	-44.41	324.52	-0.45	-44.86
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001982	0	38	0.0	-40.97	310.78	0.47	-40.50
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CC1=NC=CC=N1	REAL250005001983	0	36	-1.0	-49.91	316.89	-2.57	-52.48
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=NC=CC=N1	REAL250005001983	1	37	0.0	-40.15	317.81	-2.12	-42.27
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC1	REAL250005001984	0	36	0.0	-47.63	289.32	-0.14	-47.77
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001985	0	38	0.0	-40.07	309.88	0.28	-39.79
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001986	0	36	0.0	-38.36	300.12	0.24	-38.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250005001987	0	31	-1.0	-50.99	290.17	-3.55	-54.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250005001988	0	37	0.0	-69.33	302.65	-1.02	-70.35
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005001989	0	39	0.0	-43.62	300.84	0.45	-43.17
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250005001990	0	35	0.0	-85.04	308.19	-3.69	-88.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005001991	0	36	0.0	-64.52	292.14	-0.33	-64.85
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005001992	0	34	0.0	-63.03	282.63	-1.55	-64.58
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250005001992	1	33	-1.0	-50.36	279.45	-2.91	-53.27
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250005001993	0	31	-1.0	-55.61	278.82	-1.25	-56.86
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005001994	0	36	0.0	-44.79	291.62	-1.18	-45.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250005001995	0	37	0.0	-45.97	296.77	-1.90	-47.87
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250005001995	1	36	-1.0	-46.02	293.70	-3.26	-49.28
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250005001996	0	36	-1.0	-50.56	307.26	0.77	-49.79
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005001997	0	36	0.0	-43.83	300.75	-0.87	-44.70
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250005001997	1	35	-1.0	-44.68	298.63	-1.17	-45.85
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250005001998	0	39	0.0	-65.65	314.57	0.41	-65.24
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250005001999	0	37	0.0	-81.47	311.73	1.22	-80.25
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250005002000	0	30	-1.0	-53.80	273.53	-3.10	-56.90
C=CCCCC(N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002001	0	38	-1.0	-47.69	320.36	-0.59	-48.28
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002001	1	39	0.0	-45.67	323.45	-0.26	-45.93
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005002002	0	34	0.0	-63.29	282.77	-1.54	-64.83
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250005002002	1	33	-1.0	-50.41	279.59	-2.90	-53.31
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250005002003	0	41	0.0	-40.85	315.29	-0.50	-41.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250005002004	0	39	0.0	-53.07	304.38	0.12	-52.95
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005002005	0	36	0.0	-45.86	295.54	-1.04	-46.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250005002005	1	35	-1.0	-45.24	292.80	-1.40	-46.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250005002006	0	35	-1.0	-48.32	301.91	0.46	-47.86
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250005002007	0	36	-1.0	-54.90	307.80	1.08	-53.82
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250005002008	0	39	0.0	-47.83	303.45	0.43	-47.40
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250005002009	0	31	-1.0	-57.09	278.68	-2.11	-59.20
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250005002010	0	36	0.0	-44.30	300.09	0.04	-44.26
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250005002011	0	39	0.0	-69.47	300.81	0.15	-69.32
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002012	0	39	0.0	-45.23	304.47	0.24	-44.99
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250005002013	0	39	0.0	-55.16	301.72	0.18	-54.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250005002014	0	35	0.0	-68.37	303.97	-1.91	-70.28
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250005002014	1	34	-1.0	-48.10	300.51	-2.31	-50.41
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002015	0	38	0.0	-66.14	314.36	0.31	-65.83
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C=C1	REAL250005002016	0	39	0.0	-84.93	326.31	0.67	-84.26
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250005002017	0	36	-1.0	-53.69	305.75	1.05	-52.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250005002018	0	34	-1.0	-55.79	298.79	-1.26	-57.05
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1	REAL250005002019	0	35	-1.0	-53.68	302.82	0.69	-52.99
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002020	0	40	-1.0	-44.82	327.07	-0.61	-45.43
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002020	1	41	0.0	-45.23	328.21	-0.31	-45.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250005002021	0	39	0.0	-56.08	307.41	-0.83	-56.91
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250005002022	0	40	0.0	-61.63	307.07	0.49	-61.14
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250005002023	0	41	0.0	-40.88	315.29	-0.49	-41.37
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250005002024	0	42	0.0	-39.43	332.25	0.94	-38.49
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250005002025	0	30	-1.0	-42.05	269.01	-2.50	-44.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005002025	1	31	0.0	-39.29	272.02	-1.15	-40.44
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002026	0	36	0.0	-43.90	287.61	-0.29	-44.19
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250005002027	0	32	-1.0	-49.24	279.81	-6.54	-55.78
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(N)=O	REAL250005002027	1	33	0.0	-38.77	283.01	-6.22	-44.99
CC1CCC(N)(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002028	0	38	-1.0	-47.34	308.23	-0.86	-48.20
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002028	1	39	0.0	-50.94	311.40	-0.62	-51.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250005002029	0	42	0.0	-50.84	320.38	0.08	-50.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250005002030	0	37	-1.0	-45.57	303.40	-1.00	-46.57
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250005002031	0	37	0.0	-52.92	294.31	-2.72	-55.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250005002031	1	36	-1.0	-44.29	300.06	-3.21	-47.50
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002032	0	41	0.0	-42.20	319.89	-0.34	-42.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250005002033	0	42	0.0	-57.93	330.72	1.32	-56.61
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250005002034	0	39	0.0	-88.72	330.15	0.72	-88.00
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002035	0	37	-1.0	-53.04	320.01	-1.89	-54.93
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002035	1	38	0.0	-54.98	323.11	-1.56	-56.54
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002036	0	34	-1.0	-44.71	300.07	-2.63	-47.34
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250005002037	0	42	0.0	-64.28	328.46	0.10	-64.18
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1NCCC2=C1C=CO2	REAL250005002038	0	36	-1.0	-51.26	306.31	-1.25	-52.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005002039	0	34	0.0	-39.56	278.82	-3.70	-43.26
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250005002040	0	34	-1.0	-48.15	287.24	-3.36	-51.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250005002040	1	35	0.0	-58.01	290.62	-2.03	-60.04
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002041	0	36	0.0	-41.12	299.68	-3.17	-44.29
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250005002042	0	37	0.0	-58.70	299.47	0.38	-58.32
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002043	0	38	0.0	-44.11	318.38	-1.44	-45.55
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002044	0	38	-1.0	-50.15	303.61	-1.00	-51.15
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002044	1	39	0.0	-51.90	305.69	-0.67	-52.57
CC1=NSC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)=C1N	REAL250005002045	0	31	-1.0	-47.91	284.59	-1.83	-49.74
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002046	0	39	0.0	-59.24	305.94	-0.13	-59.37
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250005002047	0	34	-1.0	-44.64	296.00	-3.82	-48.46
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250005002047	1	35	0.0	-43.58	299.47	-3.42	-47.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250005002048	0	42	0.0	-61.15	315.73	0.46	-60.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250005002049	0	35	0.0	-76.08	303.66	-1.89	-77.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)(F)F	REAL250005002050	0	32	0.0	-39.26	283.60	-1.89	-41.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250005002050	1	31	-1.0	-42.78	280.47	-2.22	-45.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250005002051	0	40	0.0	-55.80	317.72	-1.74	-57.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250005002052	0	42	0.0	-58.02	330.87	1.33	-56.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250005002053	0	42	0.0	-51.03	329.37	-0.19	-51.22
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250005002054	0	38	0.0	-73.98	315.20	-2.63	-76.61
COC1CC(N)(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002055	0	36	-1.0	-44.37	303.34	-3.14	-47.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250005002056	0	42	0.0	-59.76	318.50	-0.16	-59.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250005002057	0	42	0.0	-55.41	328.55	0.33	-55.08
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250005002058	0	36	0.0	-53.38	303.48	-0.36	-53.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250005002059	0	37	0.0	-74.63	303.42	-1.88	-76.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2CNCCN2C=N1	REAL250005002060	0	36	-1.0	-60.85	306.00	-1.11	-61.96
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C2C[NH2+]CCN2C=N1	REAL250005002060	1	37	0.0	-75.25	309.01	0.22	-75.03
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=N1	REAL250005002061	0	37	-1.0	-51.14	316.64	-0.82	-51.96
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC1=CC=CC=N1	REAL250005002061	1	38	0.0	-36.88	319.78	-0.48	-37.36
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250005002062	0	40	0.0	-61.13	316.45	0.43	-60.70
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250005002063	0	39	0.0	-59.20	314.98	0.55	-58.65
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002064	0	37	-1.0	-44.66	309.50	-1.12	-45.78
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002064	1	38	0.0	-45.12	310.64	-0.82	-45.94
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CC=NC=C1	REAL250005002065	0	38	0.0	-43.96	321.93	-1.14	-45.10
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CC=NC=C1	REAL250005002065	1	37	-1.0	-47.28	318.91	-1.47	-48.75
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250005002066	0	31	-1.0	-49.35	278.15	-1.13	-50.48
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250005002067	0	40	0.0	-68.99	319.74	-2.50	-71.49
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250005002068	0	42	0.0	-57.14	329.02	0.98	-56.16
C[NH2+]C1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC(OC)C1	REAL250005002069	0	40	0.0	-51.57	322.65	-1.13	-52.70
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250005002070	0	37	0.0	-49.36	300.54	-4.65	-54.01
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250005002070	1	36	-1.0	-50.77	298.43	-4.88	-55.65
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250005002071	0	42	0.0	-38.88	325.01	1.00	-37.88
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1(C)CC1	REAL250005002072	0	36	0.0	-46.15	291.81	-0.96	-47.11
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250005002072	1	35	-1.0	-44.83	289.39	-1.03	-45.86
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250005002073	0	34	-1.0	-47.73	285.59	-3.68	-51.41
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250005002073	1	35	0.0	-44.82	287.86	-2.42	-47.24
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005002074	0	36	0.0	-67.28	292.33	-1.35	-68.63
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250005002075	0	34	-1.0	-46.65	298.25	-0.68	-47.33
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CN1C=NC=N1	REAL250005002075	1	35	0.0	-37.80	301.36	-0.34	-38.14
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005002076	0	34	0.0	-64.73	282.03	-0.31	-65.04
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002077	0	32	-1.0	-46.77	273.75	-5.62	-52.39
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC2=CNN=C21	REAL250005002078	0	37	0.0	-66.39	308.01	-1.77	-68.16
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CNCC2=CNN=C21	REAL250005002078	1	36	-1.0	-54.93	304.85	-3.15	-58.08
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250005002079	0	40	0.0	-43.17	303.05	-0.03	-43.20
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002080	0	32	-1.0	-46.77	273.75	-5.62	-52.39
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005002081	0	36	0.0	-60.56	290.59	-0.37	-60.93
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250005002082	0	33	0.0	-46.53	293.62	-1.06	-47.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250005002083	0	37	0.0	-68.75	308.18	-0.61	-69.36
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250005002084	0	40	0.0	-60.53	321.00	0.90	-59.63
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250005002085	0	40	0.0	-43.13	306.94	0.56	-42.57
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002086	0	40	0.0	-69.65	322.02	-0.45	-70.10
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250005002087	0	32	-1.0	-52.88	284.51	-2.45	-55.33
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250005002087	1	33	0.0	-52.86	287.97	-2.04	-54.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250005002088	0	40	0.0	-40.05	314.69	0.86	-39.19
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002089	0	39	0.0	-60.65	311.44	0.22	-60.43
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250005002090	0	42	0.0	-73.28	321.98	-0.21	-73.49
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250005002091	0	40	0.0	-39.10	324.03	1.20	-37.90
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002092	0	33	-1.0	-45.55	289.41	-0.08	-45.63
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250005002093	0	36	0.0	-51.86	303.26	-0.84	-52.70
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250005002093	1	35	-1.0	-46.65	306.28	-1.29	-47.94
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002094	0	36	-1.0	-46.54	303.88	-2.96	-49.50
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250005002095	0	40	0.0	-48.85	322.99	-2.32	-51.17
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250005002095	1	39	-1.0	-48.05	315.42	-2.41	-50.46
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002096	0	39	0.0	-43.63	300.84	0.45	-43.18
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250005002097	0	37	0.0	-40.19	305.75	-0.76	-40.95
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002098	0	39	0.0	-60.69	311.44	0.22	-60.47
CN(C1CC1)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005002099	0	33	0.0	-74.12	294.16	-1.78	-75.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005002100	0	36	0.0	-41.30	292.53	-0.54	-41.84
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005002101	0	36	0.0	-41.40	296.71	-0.75	-42.15
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250005002102	0	36	0.0	-41.13	298.75	0.05	-41.08
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N(C)C2CC2)C[NH2+]C1	REAL250005002103	0	37	0.0	-59.84	305.38	-0.37	-60.21
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250005002104	0	42	0.0	-60.33	326.08	0.65	-59.68
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)C[NH2+]1	REAL250005002105	0	39	0.0	-46.05	305.27	0.29	-45.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250005002106	0	33	0.0	-50.21	286.31	-2.10	-52.31
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=C(CN)C=CO1	REAL250005002106	1	32	-1.0	-49.62	283.15	-2.52	-52.14
CC1CCC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)[NH2+]C1	REAL250005002107	0	39	0.0	-39.91	312.00	0.41	-39.50
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002108	0	35	0.0	-52.12	303.85	-2.15	-54.27
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002108	1	34	-1.0	-45.32	300.56	-2.48	-47.80
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002109	0	37	-1.0	-49.66	294.98	-1.55	-51.21
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002109	1	38	0.0	-47.33	297.31	-1.18	-48.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250005002110	0	40	0.0	-41.14	319.70	0.79	-40.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250005002111	0	36	0.0	-47.11	295.78	-0.55	-47.66
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)[NH2+]C1	REAL250005002112	0	39	0.0	-45.53	304.50	0.23	-45.30
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250005002113	0	36	0.0	-47.71	304.77	-1.02	-48.73
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250005002113	1	35	-1.0	-44.92	302.01	-1.27	-46.19
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005002114	0	36	0.0	-67.01	304.38	-2.96	-69.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250005002115	0	37	0.0	-43.48	300.60	0.47	-43.01
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C2=CC[NH2+]CC2)CC1	REAL250005002116	0	41	0.0	-70.77	334.08	1.50	-69.27
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250005002117	0	42	0.0	-80.06	329.44	0.04	-80.02
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250005002118	0	42	0.0	-49.72	306.23	0.10	-49.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250005002119	0	40	0.0	-43.88	310.61	0.58	-43.30
CN(C1CC1)S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250005002120	0	32	-1.0	-53.30	286.02	-2.21	-55.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250005002121	0	37	0.0	-67.85	308.04	-0.64	-68.49
CN(C1CC1)S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005002122	0	36	0.0	-66.45	300.06	-1.14	-67.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250005002123	0	39	0.0	-72.37	318.99	-0.38	-72.75
C#CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CC[NH2+]CC1	REAL250005002124	0	41	0.0	-56.51	326.11	1.59	-54.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005002125	0	36	0.0	-69.63	296.77	-1.23	-70.86
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005002126	0	36	0.0	-54.73	291.41	-1.37	-56.10
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002127	0	34	-1.0	-43.27	297.58	-2.51	-45.78
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250005002128	0	40	0.0	-60.74	329.00	-0.01	-60.75
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)[NH2+]1	REAL250005002129	0	39	0.0	-37.82	311.55	0.59	-37.23
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250005002130	0	40	0.0	-42.38	307.21	0.37	-42.01
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250005002131	0	40	0.0	-67.63	314.01	0.91	-66.72
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250005002132	0	39	-1.0	-51.69	316.99	-2.22	-53.91
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCO1	REAL250005002132	1	40	0.0	-46.63	319.44	-1.91	-48.54
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250005002133	0	40	0.0	-62.14	313.60	0.60	-61.54
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002134	0	38	0.0	-63.52	307.55	-0.81	-64.33
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005002135	0	36	0.0	-63.65	298.03	-0.91	-64.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250005002136	0	40	0.0	-50.14	311.01	-0.08	-50.22
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250005002137	0	39	0.0	-77.13	331.02	0.53	-76.60
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005002138	0	39	0.0	-68.29	311.32	-0.71	-69.00
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002139	0	35	-1.0	-50.56	295.03	-3.52	-54.08
CC(C(=O)[N-]S(=O)(=O)N(C)C1CC1)C1CC[NH2+]C1	REAL250005002140	0	39	0.0	-65.90	310.36	0.16	-65.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250005002141	0	39	0.0	-41.01	312.99	0.16	-40.85
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250005002142	0	39	0.0	-40.97	313.12	0.17	-40.80
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250005002143	0	37	0.0	-49.58	300.09	-2.53	-52.11
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005002144	0	34	0.0	-49.17	283.48	-1.35	-50.52
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005002145	0	32	0.0	-66.39	277.60	-2.32	-68.71
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002146	0	41	0.0	-55.67	320.70	0.02	-55.65
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250005002147	0	42	0.0	-58.16	322.59	0.94	-57.22
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250005002148	0	39	0.0	-46.36	311.73	-0.38	-46.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250005002148	1	38	-1.0	-45.86	305.97	-0.74	-46.60
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250005002149	0	42	0.0	-48.53	330.16	0.11	-48.42
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250005002149	1	41	-1.0	-45.74	334.22	-0.36	-46.10
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250005002150	0	31	-1.0	-42.70	280.51	-2.46	-45.16
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250005002151	0	39	0.0	-57.77	308.57	0.36	-57.41
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250005002152	0	32	-1.0	-57.04	284.09	-2.38	-59.42
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250005002153	0	40	0.0	-44.13	314.53	0.93	-43.20
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250005002154	0	39	0.0	-64.51	311.26	-0.84	-65.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250005002155	0	41	0.0	-70.31	318.35	1.32	-68.99
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002156	0	41	-1.0	-48.91	340.35	-1.92	-50.83
CCOCCC(N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002157	0	38	-1.0	-45.58	322.03	-2.65	-48.23
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250005002158	0	39	0.0	-40.92	312.96	0.15	-40.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250005002159	0	37	0.0	-66.60	304.92	-2.92	-69.52
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002160	0	36	0.0	-52.75	305.85	0.13	-52.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250005002161	0	39	0.0	-66.03	308.22	0.35	-65.68
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250005002162	0	41	0.0	-42.79	317.00	-0.35	-43.14
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250005002162	1	40	-1.0	-49.65	314.88	-0.65	-50.30
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250005002163	0	35	-1.0	-45.75	299.63	-1.54	-47.29
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250005002164	0	35	-1.0	-45.76	300.02	-1.29	-47.05
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250005002164	1	36	0.0	-43.54	302.63	-0.05	-43.59
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250005002165	0	39	0.0	-68.23	311.16	-0.72	-68.95
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002166	0	40	0.0	-77.24	323.83	-2.36	-79.60
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250005002167	0	35	-1.0	-45.89	304.11	-2.96	-48.85
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250005002168	0	39	0.0	-67.31	316.69	0.34	-66.97
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250005002169	0	42	0.0	-76.80	319.78	-0.21	-77.01
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002170	0	38	-1.0	-48.99	314.67	0.50	-48.49
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250005002171	0	35	0.0	-82.87	304.57	-1.98	-84.85
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250005002172	0	31	-1.0	-52.15	282.60	-3.15	-55.30
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250005002172	1	32	0.0	-82.81	286.06	-2.75	-85.56
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005002173	0	36	0.0	-58.40	291.57	-1.41	-59.81
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250005002174	0	42	0.0	-53.39	327.16	0.20	-53.19
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250005002175	0	40	0.0	-58.38	316.30	0.67	-57.71
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250005002176	0	40	0.0	-79.43	323.29	-1.34	-80.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250005002177	0	40	0.0	-43.58	303.08	-0.03	-43.61
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250005002178	0	40	0.0	-45.93	319.72	0.97	-44.96
CSC(C)C(N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002179	0	35	-1.0	-46.33	301.55	-1.69	-48.02
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005002180	0	34	0.0	-67.84	288.08	-1.25	-69.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250005002181	0	36	-1.0	-43.79	303.53	-1.76	-45.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250005002181	1	37	0.0	-55.30	306.49	-0.47	-55.77
CN(C1CC1)S(=O)(=O)[N-]C(=O)CCCON	REAL250005002182	0	32	-1.0	-48.89	280.86	-2.32	-51.21
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002183	0	40	0.0	-63.04	323.06	-1.38	-64.42
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250005002184	0	40	0.0	-72.05	322.95	-2.17	-74.22
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002185	0	41	0.0	-43.90	323.71	-0.38	-44.28
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250005002186	0	37	0.0	-48.11	297.04	-1.00	-49.11
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)O1	REAL250005002186	1	36	-1.0	-50.18	295.02	-2.24	-52.42
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250005002187	0	33	0.0	-68.59	290.32	-3.86	-72.45
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250005002187	1	33	0.0	-85.20	290.22	-3.85	-89.05
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250005002187	1	32	-1.0	-46.38	286.85	-4.27	-50.65
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250005002188	0	39	0.0	-38.37	308.66	0.65	-37.72
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250005002189	0	40	0.0	-68.42	314.30	0.49	-67.93
COC[C@H](N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002190	0	32	-1.0	-43.80	279.48	-4.45	-48.25
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002191	0	38	0.0	-40.90	298.97	-0.87	-41.77
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002192	0	38	0.0	-42.08	301.89	-0.98	-43.06
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250005002193	0	39	0.0	-38.44	308.52	0.64	-37.80
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250005002194	0	37	0.0	-47.08	304.08	-0.19	-47.27
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250005002195	0	31	-1.0	-47.84	289.49	-2.67	-50.51
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002196	0	41	0.0	-42.41	323.88	-0.21	-42.62
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250005002197	0	39	0.0	-66.01	308.21	0.35	-65.66
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250005002198	0	32	-1.0	-50.76	274.77	-1.30	-52.06
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250005002199	0	37	0.0	-65.63	301.06	0.16	-65.47
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250005002200	0	40	0.0	-57.22	321.58	0.50	-56.72
CCC1(C(=O)[N-]S(=O)(=O)N(C)C2CC2)CCC[NH2+]C1	REAL250005002201	0	42	0.0	-43.66	316.54	1.48	-42.18
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250005002202	0	40	0.0	-60.75	318.25	1.46	-59.29
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250005002203	0	37	0.0	-44.95	291.49	-2.95	-47.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005002204	0	36	0.0	-54.47	292.19	-1.38	-55.85
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250005002205	0	42	0.0	-68.15	323.19	0.41	-67.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250005002206	0	40	0.0	-46.76	317.52	0.35	-46.41
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250005002206	1	39	-1.0	-49.96	314.02	-0.23	-50.19
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250005002207	0	37	0.0	-44.25	297.73	0.32	-43.93
CN(C1CC1)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250005002208	0	35	0.0	-74.41	294.21	-3.55	-77.96
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002209	0	35	-1.0	-43.79	311.44	-1.33	-45.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250005002210	0	32	-1.0	-57.23	286.51	-0.12	-57.35
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250005002211	0	40	0.0	-64.65	313.42	0.58	-64.07
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250005002212	0	31	-1.0	-48.98	291.86	-3.35	-52.33
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250005002212	1	32	0.0	-77.44	295.35	-2.95	-80.39
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250005002213	0	36	0.0	-68.72	308.13	-2.00	-70.72
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250005002213	1	35	-1.0	-47.44	304.67	-2.40	-49.84
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250005002214	0	44	0.0	-52.66	337.18	-0.16	-52.82
CCOCC(N)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002215	0	35	-1.0	-43.94	301.33	-3.47	-47.41
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250005002216	0	35	-1.0	-54.42	305.16	-2.22	-56.64
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CNC=N1	REAL250005002216	1	36	0.0	-43.23	308.29	-1.91	-45.14
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CN=CN1	REAL250005002216	1	36	0.0	-43.08	306.41	-1.92	-45.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250005002217	0	39	0.0	-55.09	306.74	0.02	-55.07
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002218	0	35	0.0	-68.53	292.77	-1.79	-70.32
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250005002219	0	35	0.0	-85.92	307.57	-1.98	-87.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005002220	0	36	0.0	-47.30	292.79	-0.92	-48.22
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1=CC=CN=C1	REAL250005002221	0	38	0.0	-42.96	318.30	-1.04	-44.00
CN(C1CC1)S(=O)(=O)[N-]C(=O)C[C@@H](N)C1=CC=CN=C1	REAL250005002221	1	37	-1.0	-45.43	315.11	-1.35	-46.78
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250005002222	0	37	0.0	-57.90	298.54	-1.03	-58.93
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005002223	0	37	0.0	-71.63	297.98	0.05	-71.58
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250005002224	0	37	0.0	-69.33	304.33	-2.99	-72.32
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250005002225	0	40	0.0	-72.55	316.19	-2.54	-75.09
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250005002226	0	40	0.0	-60.89	312.54	-0.09	-60.98
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250005002227	0	37	0.0	-69.17	296.85	0.33	-68.84
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250005002228	0	40	0.0	-56.88	313.76	0.56	-56.32
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005002229	0	36	0.0	-66.34	295.20	-1.42	-67.76
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250005002230	0	37	0.0	-69.92	307.07	-0.50	-70.42
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250005002231	0	38	0.0	-50.68	301.61	-2.07	-52.75
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250005002232	0	40	0.0	-63.87	317.79	-0.25	-64.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CNCC(C)(C)O1	REAL250005002232	1	39	-1.0	-51.69	316.76	-1.43	-53.12
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250005002233	0	33	-1.0	-53.38	291.09	-2.27	-55.65
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250005002233	1	34	0.0	-70.15	294.59	-0.77	-70.92
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250005002234	0	40	0.0	-40.29	300.45	0.60	-39.69
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250005002235	0	39	0.0	-54.68	307.49	-0.03	-54.71
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250005002236	0	40	0.0	-58.88	319.22	-0.34	-59.22
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250005002236	1	39	-1.0	-50.76	316.53	-1.55	-52.31
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250005002237	0	39	0.0	-65.11	315.76	-0.77	-65.88
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250005002238	0	37	0.0	-51.72	297.90	-0.00	-51.72
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250005002239	0	40	0.0	-36.74	299.08	1.19	-35.55
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250005002240	0	37	0.0	-55.93	302.57	0.05	-55.88
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002241	0	42	0.0	-62.22	325.86	0.62	-61.60
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250005002242	0	36	0.0	-77.37	300.28	-1.15	-78.52
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250005002243	0	36	0.0	-69.33	302.85	-1.18	-70.51
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005002244	0	34	0.0	-76.11	286.99	-1.22	-77.33
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250005002245	0	40	0.0	-52.62	312.74	-0.28	-52.90
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250005002246	0	40	0.0	-48.60	314.19	-2.06	-50.66
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250005002246	1	39	-1.0	-49.44	313.58	-2.28	-51.72
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005002247	0	34	0.0	-58.42	282.23	-0.52	-58.94
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(F)(F)C1	REAL250005002248	0	33	0.0	-43.98	284.61	-1.59	-45.57
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250005002248	1	32	-1.0	-42.87	281.27	-1.84	-44.71
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002249	0	36	-1.0	-46.52	296.50	-2.79	-49.31
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)N(C)C1CC1	REAL250005002249	1	37	0.0	-39.82	299.15	-1.54	-41.36
CN(C1CC1)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005002250	0	37	0.0	-41.51	294.88	0.10	-41.41
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002251	0	40	0.0	-43.45	323.87	-1.17	-44.62
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)N(C)C2CC2)C1	REAL250005002252	0	40	0.0	-41.64	327.64	-1.03	-42.67
CN(C1CC1)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250005002253	0	40	0.0	-46.85	321.67	0.35	-46.50
CN(C1CC1)S(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250005002253	1	39	-1.0	-49.70	312.12	-0.04	-49.74
CN(C1CC1)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250005002254	0	36	0.0	-81.20	313.19	-2.18	-83.38
CC1CC(C(=O)[N-]S(=O)(=O)N(C)C2CC2)C[NH2+]1	REAL250005002255	0	36	0.0	-57.47	293.16	-0.46	-57.93
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C	REAL250005002256	0	46	0.0	-55.00	356.60	0.41	-54.59
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005002257	0	40	0.0	-44.01	321.33	-0.88	-44.89
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250005002257	1	39	-1.0	-47.71	318.41	-1.18	-48.89
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005002258	0	40	0.0	-44.43	321.23	-0.90	-45.33
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250005002258	1	39	-1.0	-47.96	318.13	-1.22	-49.18
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002259	0	40	0.0	-41.88	321.77	-0.49	-42.37
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005002260	0	38	0.0	-40.28	307.30	0.08	-40.20
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002261	0	40	0.0	-41.98	321.77	-0.49	-42.47
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250005002262	0	42	0.0	-73.61	327.65	0.14	-73.47
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250005002263	0	41	0.0	-38.35	323.61	0.87	-37.48
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250005002264	0	39	0.0	-71.66	318.04	-0.41	-72.07
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCCC1	REAL250005002265	0	41	0.0	-47.96	320.58	0.68	-47.28
CCCN(C)S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250005002266	0	39	0.0	-47.05	311.86	0.35	-46.70
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250005002267	0	34	-1.0	-51.73	299.12	-1.16	-52.89
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005002268	0	36	0.0	-47.71	297.34	-0.45	-48.16
CCCN(C)S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250005002269	0	39	0.0	-45.86	312.34	0.15	-45.71
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250005002270	0	42	0.0	-66.37	329.18	1.07	-65.30
C=CCCC(N)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002271	0	37	-1.0	-44.14	315.85	-1.10	-45.24
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002271	1	38	0.0	-45.43	316.99	-0.81	-46.24
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002272	0	43	0.0	-41.95	343.26	0.29	-41.66
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250005002273	0	35	0.0	-81.01	315.29	-0.75	-81.76
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002274	0	43	0.0	-42.09	343.26	0.29	-41.80
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250005002275	0	41	0.0	-59.15	330.09	0.86	-58.29
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CSCC[NH2+]1	REAL250005002276	0	39	0.0	-40.48	323.22	0.62	-39.86
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005002277	0	38	0.0	-56.17	302.98	-0.34	-56.51
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250005002278	0	39	0.0	-72.04	311.97	0.70	-71.34
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005002279	0	37	0.0	-67.59	299.84	-1.47	-69.06
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+]	REAL250005002280	0	43	0.0	-49.59	330.02	-0.75	-50.34
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250005002281	0	44	0.0	-41.43	330.65	0.02	-41.41
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250005002282	0	41	0.0	-59.90	323.96	0.02	-59.88
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1=CC=CC=C1N	REAL250005002283	0	40	-1.0	-46.93	338.33	1.49	-45.44
CCCN(C)S(=O)(=O)[N-]C(=O)C1(COC)CC[NH2+]C1	REAL250005002284	0	42	0.0	-52.59	338.08	-0.88	-53.47
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250005002285	0	41	0.0	-56.15	346.52	-0.07	-56.22
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250005002285	1	40	-1.0	-52.71	343.49	-0.41	-53.12
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005002286	0	37	0.0	-60.61	298.17	-1.59	-62.20
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005002287	0	36	0.0	-78.38	301.98	-1.10	-79.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1CN(C)C(=O)CN1	REAL250005002288	0	38	-1.0	-44.18	319.99	-3.28	-47.46
CCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005002289	0	38	0.0	-45.37	308.83	-0.65	-46.02
CCCN(C)S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250005002290	0	43	0.0	-43.26	323.39	0.32	-42.94
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C	REAL250005002291	0	46	0.0	-39.78	339.69	0.20	-39.58
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250005002292	0	38	0.0	-51.01	325.04	-0.85	-51.86
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250005002292	1	37	-1.0	-45.80	323.92	-1.16	-46.96
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250005002293	0	41	0.0	-67.55	322.66	-0.46	-68.01
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250005002294	0	42	0.0	-51.07	332.67	1.18	-49.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]1	REAL250005002295	0	41	0.0	-45.32	321.25	1.16	-44.16
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250005002296	0	38	0.0	-59.46	312.01	0.06	-59.40
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250005002297	0	35	0.0	-77.04	306.82	-1.77	-78.81
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250005002297	1	34	-1.0	-52.43	303.36	-2.18	-54.61
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250005002298	0	34	-1.0	-47.39	293.99	-1.67	-49.06
CCCN(C)S(=O)(=O)[N-]C(=O)CCSCCC[NH3+]	REAL250005002299	0	41	0.0	-74.87	352.36	0.04	-74.83
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250005002300	0	38	0.0	-68.66	312.97	-2.28	-70.94
CCCN(C)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005002301	0	38	0.0	-59.24	312.84	-0.92	-60.16
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250005002302	0	39	0.0	-82.73	322.77	-0.39	-83.12
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250005002303	0	42	0.0	-47.72	335.05	0.31	-47.41
CCCN(C)S(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250005002303	1	41	-1.0	-50.03	330.09	-0.08	-50.11
CCCN(C)S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250005002304	0	40	0.0	-80.43	334.53	1.26	-79.17
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C	REAL250005002305	0	46	0.0	-47.53	347.10	0.31	-47.22
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1CC	REAL250005002306	0	41	0.0	-56.13	326.96	0.55	-55.58
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005002307	0	38	0.0	-70.28	312.20	-0.93	-71.21
CCCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250005002308	0	38	0.0	-52.84	311.05	-0.13	-52.97
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250005002309	0	39	0.0	-50.27	314.57	-2.90	-53.17
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C	REAL250005002310	0	40	-1.0	-44.12	336.54	-2.51	-46.63
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC(C)C	REAL250005002310	1	41	0.0	-39.54	339.16	-2.12	-41.66
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005002311	0	38	0.0	-38.99	302.78	-0.89	-39.88
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005002312	0	41	0.0	-68.27	326.27	-0.50	-68.77
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250005002313	0	41	0.0	-47.17	315.38	-0.44	-47.61
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250005002314	0	41	0.0	-58.20	319.73	-0.68	-58.88
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250005002315	0	44	0.0	-46.12	333.47	-0.09	-46.21
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250005002316	0	41	0.0	-69.27	327.73	-0.43	-69.70
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250005002317	0	41	0.0	-63.34	326.67	0.55	-62.79
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC2=C1CCN2	REAL250005002318	0	37	-1.0	-50.08	316.05	0.46	-49.62
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250005002319	0	40	0.0	-36.55	314.92	0.97	-35.58
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250005002320	0	42	0.0	-39.15	339.82	1.49	-37.66
CCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250005002321	0	42	0.0	-42.34	330.22	0.71	-41.63
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC(OC)C[NH2+]1	REAL250005002322	0	42	0.0	-46.46	338.94	-1.06	-47.52
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250005002323	0	39	0.0	-62.66	313.59	-1.40	-64.06
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005002324	0	36	0.0	-42.99	296.69	0.04	-42.95
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250005002325	0	42	0.0	-71.06	340.58	1.23	-69.83
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250005002326	0	40	0.0	-56.20	321.05	-1.62	-57.82
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCOC1	REAL250005002327	0	42	0.0	-55.79	324.21	-1.38	-57.17
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005002328	0	36	0.0	-45.95	293.87	-1.68	-47.63
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002329	0	34	-1.0	-42.84	311.55	-1.38	-44.22
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(C[NH3+])O1	REAL250005002330	0	38	0.0	-79.97	324.40	-1.08	-81.05
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)C=C(CN)O1	REAL250005002330	1	37	-1.0	-53.73	320.93	-1.49	-55.22
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250005002331	0	38	0.0	-46.58	318.66	-1.64	-48.22
CCCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250005002332	0	41	0.0	-52.73	339.76	1.36	-51.37
CCCN(C)S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250005002333	0	42	0.0	-58.14	337.76	1.13	-57.01
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250005002334	0	33	-1.0	-50.55	293.95	-5.69	-56.24
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250005002334	1	34	0.0	-56.90	297.42	-5.29	-62.19
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250005002335	0	35	0.0	-58.74	302.51	-1.37	-60.11
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250005002336	0	42	0.0	-57.87	327.36	0.80	-57.07
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002337	0	42	0.0	-59.72	341.68	1.04	-58.68
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250005002338	0	44	0.0	-68.98	334.34	0.43	-68.55
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005002339	0	36	0.0	-41.84	291.39	-0.31	-42.15
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250005002340	0	41	0.0	-53.96	327.14	0.43	-53.53
CCCN(C)S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005002341	0	39	0.0	-71.02	314.04	0.68	-70.34
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005002342	0	39	0.0	-59.56	305.99	-0.02	-59.58
CCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250005002343	0	39	0.0	-46.50	312.58	0.67	-45.83
CCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCCN2	REAL250005002343	1	38	-1.0	-50.70	310.80	-0.64	-51.34
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005002344	0	38	0.0	-65.70	305.66	-0.14	-65.84
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250005002345	0	34	-1.0	-53.45	297.86	-0.01	-53.46
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250005002346	0	34	-1.0	-53.69	297.83	0.02	-53.67
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250005002347	0	38	0.0	-85.76	323.67	0.18	-85.58
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005002348	0	38	0.0	-60.05	305.62	-0.15	-60.20
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC1=CC=CC=C1	REAL250005002349	0	41	0.0	-40.79	342.03	0.87	-39.92
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC1=CC=CC=C1	REAL250005002349	1	40	-1.0	-47.74	339.00	0.54	-47.20
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005002350	0	37	0.0	-44.98	297.45	-1.53	-46.51
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250005002350	1	36	-1.0	-43.97	297.66	-1.50	-45.47
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005002351	0	40	0.0	-45.71	319.82	-0.67	-46.38
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250005002351	1	39	-1.0	-44.42	320.24	-1.13	-45.55
CCCN(C)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005002352	0	37	0.0	-70.72	307.66	-1.33	-72.05
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250005002353	0	34	-1.0	-47.16	297.32	-6.33	-53.49
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(N)=O	REAL250005002353	1	35	0.0	-38.35	298.04	-5.98	-44.33
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250005002354	0	34	-1.0	-49.33	293.23	0.35	-48.98
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C	REAL250005002355	0	43	0.0	-43.64	335.15	0.97	-42.67
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250005002356	0	37	-1.0	-49.06	317.56	-0.22	-49.28
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C1=CC=CC=C1	REAL250005002356	1	38	0.0	-43.10	320.83	0.09	-43.01
CCCN(C)S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250005002357	0	43	0.0	-74.86	350.66	0.23	-74.63
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)(C)C	REAL250005002358	0	40	0.0	-45.10	313.29	-0.72	-45.82
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250005002358	1	39	-1.0	-44.48	312.17	-1.01	-45.49
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005002359	0	38	0.0	-50.62	306.57	-1.06	-51.68
CCCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1=CC=CC=C1	REAL250005002360	0	41	0.0	-40.88	338.43	0.99	-39.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250005002361	0	38	0.0	-76.88	323.58	0.15	-76.73
CCCN(C)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005002362	0	40	0.0	-72.51	329.16	-0.55	-73.06
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C)C(N)=C1	REAL250005002363	0	37	-1.0	-54.01	315.62	0.75	-53.26
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C(C)=C1	REAL250005002364	0	37	-1.0	-55.08	315.51	0.77	-54.31
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250005002365	0	37	-1.0	-49.29	320.33	0.60	-48.69
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250005002366	0	37	-1.0	-49.38	320.33	0.59	-48.79
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250005002367	0	41	0.0	-63.12	323.41	0.61	-62.51
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005002368	0	36	0.0	-39.10	296.14	0.01	-39.09
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2NCCC2=C1	REAL250005002369	0	38	-1.0	-54.23	322.83	1.33	-52.90
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005002370	0	38	0.0	-47.51	308.56	-0.60	-48.11
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])CCC	REAL250005002371	0	40	0.0	-46.72	319.35	-0.81	-47.53
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250005002372	0	42	0.0	-65.99	332.48	1.24	-64.75
CCCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005002373	0	35	0.0	-65.38	302.08	-5.05	-70.43
CCCN(C)S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250005002373	1	34	-1.0	-44.98	298.78	-5.46	-50.44
CCCN(C)S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250005002374	0	40	0.0	-63.20	319.06	-2.25	-65.45
CCCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005002375	0	38	0.0	-41.14	318.21	0.82	-40.32
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250005002376	0	41	0.0	-60.08	319.75	-0.65	-60.73
CCCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005002377	0	38	0.0	-51.58	318.07	0.53	-51.05
CCCN(C)S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250005002378	0	37	-1.0	-44.72	318.13	1.03	-43.69
CCCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005002379	0	37	0.0	-39.22	303.70	-0.22	-39.44
CCCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005002380	0	40	0.0	-51.67	325.26	0.34	-51.33
CCCN(C)S(=O)(=O)[N-]C(=O)C1(OC)CC[NH2+]CC1	REAL250005002381	0	42	0.0	-52.40	324.64	-1.30	-53.70
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005002382	0	38	0.0	-39.85	305.73	0.13	-39.72
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC	REAL250005002383	0	38	0.0	-47.66	327.41	-0.91	-48.57
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)CCSC	REAL250005002383	1	37	-1.0	-48.29	324.33	-1.24	-49.53
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005002384	0	37	0.0	-45.30	297.79	-1.54	-46.84
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250005002384	1	36	-1.0	-43.90	297.25	-1.51	-45.41
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250005002385	0	37	-1.0	-49.43	317.49	-0.24	-49.67
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C1=CC=CC=C1	REAL250005002385	1	38	0.0	-43.55	320.75	0.08	-43.47
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005002386	0	38	0.0	-39.88	305.73	0.14	-39.74
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC	REAL250005002387	0	38	0.0	-48.01	327.31	-0.92	-48.93
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CCSC	REAL250005002387	1	37	-1.0	-48.67	324.23	-1.26	-49.93
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005002388	0	37	0.0	-44.96	297.48	-1.53	-46.49
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250005002388	1	36	-1.0	-44.39	297.57	-1.52	-45.91
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250005002389	0	40	0.0	-44.57	316.80	-0.57	-45.14
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC	REAL250005002389	1	39	-1.0	-44.19	315.72	-0.85	-45.04
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005002390	0	36	0.0	-69.90	299.65	-0.07	-69.97
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005002391	0	38	0.0	-39.77	307.18	0.17	-39.60
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250005002392	0	44	0.0	-67.51	345.68	1.28	-66.23
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005002393	0	36	0.0	-62.92	297.81	-1.31	-64.23
CCCN(C)S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250005002393	1	35	-1.0	-50.32	294.54	-2.68	-53.00
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1=CC=CC=C1	REAL250005002394	0	41	0.0	-40.75	342.03	0.86	-39.89
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC1=CC=CC=C1	REAL250005002394	1	40	-1.0	-44.99	341.32	0.57	-44.42
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250005002395	0	44	0.0	-70.14	345.84	1.31	-68.83
CCCN(C)S(=O)(=O)[N-]C(=O)COC1CCC[NH2+]C1	REAL250005002396	0	42	0.0	-69.17	339.97	0.34	-68.83
CCCC(N)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002397	0	36	-1.0	-47.44	301.09	-1.70	-49.14
CCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002397	1	37	0.0	-44.55	304.18	-1.37	-45.92
CCCN(C)S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250005002398	0	32	-1.0	-45.29	286.26	-2.24	-47.53
CCCN(C)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005002398	1	33	0.0	-40.56	288.61	-0.89	-41.45
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250005002399	0	38	0.0	-46.84	316.35	-3.07	-49.91
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250005002399	1	37	-1.0	-45.08	315.22	-3.38	-48.46
CCCCC(N)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002400	0	39	-1.0	-47.36	322.59	-0.92	-48.28
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002400	1	40	0.0	-44.58	325.68	-0.59	-45.17
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250005002401	0	37	-1.0	-49.03	317.57	-0.22	-49.25
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1	REAL250005002401	1	38	0.0	-43.08	320.83	0.09	-42.99
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250005002402	0	41	0.0	-50.24	323.35	0.59	-49.65
CCCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1=CC=CC=C1	REAL250005002403	0	41	0.0	-49.94	336.82	1.36	-48.58
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250005002404	0	41	0.0	-54.07	319.47	0.27	-53.80
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250005002405	0	41	0.0	-44.08	319.45	0.51	-43.57
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005002406	0	38	0.0	-56.04	306.18	-0.42	-56.46
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CC)CC[NH2+]C1	REAL250005002407	0	41	0.0	-50.30	320.77	0.85	-49.45
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250005002408	0	34	-1.0	-47.72	303.29	0.09	-47.63
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250005002409	0	41	0.0	-77.04	326.87	-0.52	-77.56
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250005002410	0	41	0.0	-60.00	319.73	-0.65	-60.65
CCCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005002411	0	40	0.0	-41.68	316.91	-0.74	-42.42
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250005002412	0	33	-1.0	-50.96	292.72	-0.93	-51.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250005002413	0	35	-1.0	-45.58	293.90	-3.64	-49.22
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005002414	0	38	0.0	-45.65	305.76	0.04	-45.61
CCCN(C)S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250005002415	0	39	0.0	-40.58	314.69	-1.53	-42.11
CCCN(C)S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250005002415	1	38	-1.0	-49.76	314.12	-2.66	-52.42
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250005002416	0	35	-1.0	-46.04	293.81	-3.66	-49.70
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250005002417	0	30	-1.0	-51.22	284.16	-1.87	-53.09
CCCN(C)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005002418	0	35	0.0	-61.57	298.46	-2.44	-64.01
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(CN)=N1	REAL250005002419	0	33	-1.0	-53.06	306.46	-3.36	-56.42
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CSC(C[NH3+])=N1	REAL250005002419	1	34	0.0	-79.58	309.92	-2.97	-82.55
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005002420	0	40	0.0	-62.19	320.53	-0.95	-63.14
CCCN(C)S(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250005002421	0	33	-1.0	-46.00	302.30	-1.63	-47.63
CCCN(C)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005002422	0	37	0.0	-64.14	304.13	-1.39	-65.53
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C)N=C(N)S1	REAL250005002423	0	33	-1.0	-50.94	301.22	-1.24	-52.18
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC	REAL250005002424	0	41	0.0	-43.63	345.00	-0.03	-43.66
C=CCC1(C(=O)[N-]S(=O)(=O)N(C)CCC)CCC[NH2+]1	REAL250005002425	0	42	0.0	-44.25	335.49	1.63	-42.62
CCCN(C)S(=O)(=O)[N-]C(=O)CN1CCNCC1=O	REAL250005002426	0	38	-1.0	-57.80	321.00	-2.76	-60.56
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250005002427	0	41	0.0	-38.79	317.44	0.64	-38.15
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005002428	0	37	0.0	-59.18	296.73	-1.74	-60.92
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250005002429	0	35	-1.0	-55.30	306.58	-1.44	-56.74
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250005002430	0	35	0.0	-79.10	306.61	-1.74	-80.84
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250005002430	1	34	-1.0	-50.92	303.14	-2.15	-53.07
CCCN(C)S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250005002431	0	39	0.0	-43.93	310.80	0.16	-43.77
CCCN(C)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005002432	0	35	0.0	-54.92	293.02	-0.87	-55.79
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250005002433	0	40	0.0	-60.41	318.72	-2.54	-62.95
CCCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CCCO1	REAL250005002434	0	42	0.0	-42.00	342.61	-0.39	-42.39
CCCN(C)S(=O)(=O)[N-]C(=O)CNCC1CCCO1	REAL250005002434	1	41	-1.0	-49.71	339.96	-1.74	-51.45
CCCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005002435	0	38	0.0	-40.78	307.57	-0.31	-41.09
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250005002436	0	34	-1.0	-43.88	299.02	0.42	-43.46
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)COC	REAL250005002437	0	34	-1.0	-43.32	294.51	-4.21	-47.53
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])COC	REAL250005002437	1	35	0.0	-39.37	297.12	-3.82	-43.19
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1C	REAL250005002438	0	40	-1.0	-45.59	330.43	0.79	-44.80
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=CC=C1C	REAL250005002438	1	41	0.0	-43.61	327.79	0.93	-42.68
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=C(C)C=C1	REAL250005002439	0	40	-1.0	-47.20	338.98	0.45	-46.75
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1=CC=C(C)C=C1	REAL250005002439	1	41	0.0	-43.21	342.23	0.77	-42.44
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250005002440	0	39	0.0	-59.25	317.70	0.24	-59.01
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)F	REAL250005002441	0	34	0.0	-48.21	294.97	-1.88	-50.09
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250005002441	1	33	-1.0	-45.91	291.87	-2.22	-48.13
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005002442	0	40	0.0	-68.43	311.11	-0.91	-69.34
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250005002443	0	39	0.0	-58.70	319.62	0.41	-58.29
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250005002444	0	35	0.0	-61.80	297.09	-2.70	-64.50
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(F)F	REAL250005002445	0	38	0.0	-69.98	314.82	-0.02	-70.00
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250005002446	0	42	0.0	-45.91	339.60	1.51	-44.40
CCCN(C)S(=O)(=O)[N-]C(=O)C1(NC2CC2)CCC1	REAL250005002446	1	41	-1.0	-46.15	334.52	1.02	-45.13
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250005002447	0	36	0.0	-68.83	313.91	-2.65	-71.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250005002447	1	35	-1.0	-44.70	310.45	-3.05	-47.75
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250005002448	0	34	-1.0	-46.43	298.13	-1.05	-47.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250005002449	0	34	-1.0	-57.34	301.32	-1.57	-58.91
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(N)=CC=C1C	REAL250005002450	0	37	-1.0	-52.04	313.96	0.68	-51.36
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C	REAL250005002451	0	46	0.0	-42.29	331.22	1.86	-40.43
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250005002452	0	42	0.0	-60.35	337.54	-1.18	-61.53
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC	REAL250005002453	0	43	0.0	-43.94	339.56	-0.21	-44.15
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC(C)CC	REAL250005002453	1	42	-1.0	-47.54	336.46	-0.54	-48.08
CCCN(C)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005002454	0	40	0.0	-40.51	325.82	0.70	-39.81
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250005002455	0	38	0.0	-47.70	304.19	0.11	-47.59
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)[NH2+]CC	REAL250005002456	0	37	0.0	-39.90	303.42	-0.25	-40.15
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002457	0	40	0.0	-39.52	324.92	0.52	-39.00
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005002458	0	38	0.0	-37.76	313.40	0.47	-37.29
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)NC1CC1	REAL250005002458	1	37	-1.0	-45.76	312.78	-0.65	-46.41
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CSC=N1	REAL250005002459	0	33	-1.0	-50.41	305.21	-3.31	-53.72
CCCN(C)S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250005002460	0	39	0.0	-69.27	317.60	-0.80	-70.07
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250005002461	0	41	0.0	-56.81	322.10	0.48	-56.33
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250005002462	0	37	0.0	-84.50	323.23	-3.45	-87.95
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005002463	0	38	0.0	-64.45	307.11	-0.11	-64.56
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005002464	0	36	0.0	-62.93	297.81	-1.31	-64.24
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250005002464	1	35	-1.0	-50.37	295.15	-2.72	-53.09
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250005002465	0	33	-1.0	-55.50	293.76	-1.04	-56.54
CCCN(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005002466	0	38	0.0	-43.95	305.31	-1.02	-44.97
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250005002467	0	39	0.0	-45.38	311.82	-1.66	-47.04
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250005002467	1	38	-1.0	-45.97	308.65	-3.04	-49.01
CCCN(C)S(=O)(=O)[N-]C(=O)C1CNC2=CC=CC=C21	REAL250005002468	0	38	-1.0	-50.61	322.81	0.95	-49.66
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005002469	0	38	0.0	-44.31	314.12	-0.58	-44.89
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250005002469	1	37	-1.0	-47.39	312.65	-0.96	-48.35
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250005002470	0	41	0.0	-65.08	329.60	0.65	-64.43
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2C[NH2+]CC2=C1	REAL250005002471	0	39	0.0	-80.79	326.76	1.45	-79.34
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250005002472	0	32	-1.0	-53.37	288.57	-2.87	-56.24
C=CCCCC(N)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002473	0	40	-1.0	-47.11	335.40	-0.36	-47.47
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002473	1	41	0.0	-45.16	338.48	-0.03	-45.19
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005002474	0	36	0.0	-63.39	297.72	-1.33	-64.72
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250005002474	1	35	-1.0	-50.00	294.63	-2.67	-52.67
CCCN(C)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250005002475	0	43	0.0	-40.21	330.32	-0.25	-40.46
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250005002476	0	41	0.0	-53.02	319.29	0.32	-52.70
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005002477	0	38	0.0	-45.25	310.58	-0.79	-46.04
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250005002477	1	37	-1.0	-44.62	307.84	-1.16	-45.78
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250005002478	0	37	0.0	-55.84	303.80	-0.36	-56.20
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250005002479	0	37	-1.0	-47.76	316.94	0.69	-47.07
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250005002480	0	37	0.0	-41.22	300.61	-0.35	-41.57
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C2CCNC2=C1	REAL250005002481	0	38	-1.0	-54.32	322.84	1.31	-53.01
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250005002482	0	41	0.0	-47.47	318.51	0.67	-46.80
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005002483	0	37	0.0	-61.88	298.34	-1.62	-63.50
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250005002484	0	33	-1.0	-57.08	293.62	-1.89	-58.97
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250005002485	0	38	0.0	-43.80	315.18	0.28	-43.52
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250005002486	0	41	0.0	-68.17	316.46	0.59	-67.58
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250005002487	0	41	0.0	-40.53	327.05	0.67	-39.86
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250005002488	0	41	0.0	-55.18	315.78	0.45	-54.73
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250005002489	0	37	0.0	-68.37	318.91	-1.70	-70.07
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250005002489	1	36	-1.0	-49.16	315.45	-2.10	-51.26
CCCN(C)S(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250005002490	0	40	0.0	-65.59	329.40	0.54	-65.05
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(C)[NH3+])C=C1	REAL250005002491	0	41	0.0	-84.23	341.35	0.90	-83.33
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC2=C1CCN2	REAL250005002492	0	38	-1.0	-53.69	320.69	1.27	-52.42
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250005002493	0	36	-1.0	-55.24	313.82	-1.02	-56.26
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(NC)=C1	REAL250005002494	0	37	-1.0	-53.57	317.76	0.91	-52.66
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250005002495	0	43	0.0	-44.75	343.24	-0.07	-44.82
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250005002495	1	42	-1.0	-47.54	340.15	-0.40	-47.94
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250005002496	0	41	0.0	-61.03	328.08	-0.44	-61.47
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250005002497	0	42	0.0	-60.93	322.04	0.72	-60.21
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250005002498	0	43	0.0	-40.34	330.32	-0.26	-40.60
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250005002499	0	44	0.0	-39.54	347.29	1.21	-38.33
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250005002500	0	32	-1.0	-41.63	284.20	-2.26	-43.89
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005002500	1	33	0.0	-39.21	287.70	-0.87	-40.08
CCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005002501	0	38	0.0	-43.49	302.67	-0.07	-43.56
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250005002502	0	34	-1.0	-47.44	297.23	-6.35	-53.79
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(N)=O	REAL250005002502	1	35	0.0	-38.73	297.94	-6.00	-44.73
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250005002503	0	41	0.0	-50.68	326.39	-0.38	-51.06
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250005002504	0	44	0.0	-49.40	335.11	0.29	-49.11
CCCN(C)S(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250005002505	0	39	-1.0	-47.47	314.65	-0.84	-48.31
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250005002506	0	39	0.0	-51.53	309.47	-2.57	-54.10
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250005002506	1	38	-1.0	-42.64	315.66	-3.05	-45.69
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC	REAL250005002507	0	43	0.0	-41.71	334.93	-0.11	-41.82
CCCN(C)S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250005002508	0	44	0.0	-57.46	345.91	1.56	-55.90
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=C(CC[NH3+])C=C1	REAL250005002509	0	41	0.0	-88.10	345.19	0.96	-87.14
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC	REAL250005002510	0	40	0.0	-54.47	338.14	-1.33	-55.80
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC	REAL250005002510	1	39	-1.0	-52.52	335.05	-1.66	-54.18
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250005002511	0	36	-1.0	-44.16	315.11	-2.39	-46.55
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(=O)OC	REAL250005002511	1	37	0.0	-37.54	315.83	-2.10	-39.64
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250005002512	0	44	0.0	-63.01	345.54	0.39	-62.62
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005002513	0	36	0.0	-39.14	293.88	-3.50	-42.64
CCCN(C)S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250005002514	0	36	-1.0	-47.73	302.24	-3.10	-50.83
CCCN(C)S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250005002514	1	37	0.0	-44.35	294.06	-1.49	-45.84
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250005002515	0	38	0.0	-40.68	314.71	-2.93	-43.61
CCCN(C)S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250005002516	0	39	0.0	-58.23	314.50	0.62	-57.61
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC	REAL250005002517	0	40	0.0	-43.62	333.42	-1.21	-44.83
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250005002518	0	41	0.0	-52.05	320.65	-0.46	-52.51
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(N)C(C)=NS1	REAL250005002519	0	33	-1.0	-47.41	299.60	-1.60	-49.01
CCCN(C)S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250005002520	0	41	0.0	-59.24	322.12	0.03	-59.21
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250005002521	0	36	-1.0	-41.59	311.03	-3.58	-45.17
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250005002521	1	37	0.0	-43.15	314.50	-3.19	-46.34
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250005002522	0	44	0.0	-61.08	334.38	0.68	-60.40
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250005002523	0	37	0.0	-76.02	318.60	-1.67	-77.69
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(F)(F)F	REAL250005002524	0	34	0.0	-38.79	298.63	-1.66	-40.45
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250005002524	1	33	-1.0	-42.27	295.51	-1.98	-44.25
CCCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])C1CCOC1	REAL250005002525	0	42	0.0	-55.19	330.92	-1.62	-56.81
CCCN(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250005002526	0	44	0.0	-58.10	346.42	1.51	-56.59
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250005002527	0	44	0.0	-51.16	344.21	0.04	-51.12
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250005002528	0	40	0.0	-73.56	330.00	-2.37	-75.93
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250005002529	0	39	0.0	-54.40	321.72	-2.66	-57.06
CCCN(C)S(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250005002529	1	38	-1.0	-44.31	318.32	-2.93	-47.24
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250005002530	0	44	0.0	-59.70	334.07	0.03	-59.67
CCCN(C)S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250005002531	0	44	0.0	-53.61	343.72	0.53	-53.08
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250005002532	0	38	0.0	-62.53	318.92	-0.15	-62.68
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250005002533	0	39	0.0	-74.09	318.45	-1.65	-75.74
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005002534	0	37	0.0	-67.23	303.33	-1.61	-68.84
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250005002535	0	42	0.0	-60.12	331.07	0.72	-59.40
CCCN(C)S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250005002536	0	41	0.0	-58.81	330.20	0.79	-58.02
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002537	0	39	-1.0	-44.55	324.44	-0.91	-45.46
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002537	1	40	0.0	-45.01	325.58	-0.61	-45.62
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250005002538	0	33	-1.0	-49.35	293.09	-0.92	-50.27
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCOC1	REAL250005002539	0	42	0.0	-68.43	334.77	-2.27	-70.70
CCCN(C)S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250005002540	0	44	0.0	-56.87	344.73	1.05	-55.82
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC(OC)C1	REAL250005002541	0	42	0.0	-51.55	337.59	-0.92	-52.47
CCCN(C)S(=O)(=O)[N-]C(=O)C1(NC)CC(OC)C1	REAL250005002541	1	41	-1.0	-49.82	336.65	-2.25	-52.07
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250005002542	0	39	0.0	-49.38	315.69	-4.41	-53.79
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250005002542	1	38	-1.0	-49.20	312.97	-4.73	-53.93
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250005002543	0	44	0.0	-38.46	340.04	1.23	-37.23
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1(C)CC1	REAL250005002544	0	38	0.0	-45.11	309.90	-0.60	-45.71
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250005002544	1	37	-1.0	-48.88	308.56	-1.42	-50.30
CCCN(C)S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250005002545	0	36	-1.0	-47.54	300.54	-3.51	-51.05
CCCN(C)S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250005002545	1	37	0.0	-45.38	304.07	-2.31	-47.69
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005002546	0	38	0.0	-67.35	307.89	-1.16	-68.51
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250005002547	0	36	-1.0	-44.34	316.27	-0.60	-44.94
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CN1C=NC=N1	REAL250005002547	1	37	0.0	-42.52	320.42	-0.37	-42.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005002548	0	36	0.0	-64.15	297.07	-0.08	-64.23
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)O	REAL250005002549	0	35	0.0	-50.53	289.78	-5.14	-55.67
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005002549	1	34	-1.0	-50.04	286.84	-5.45	-55.49
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250005002550	0	42	0.0	-80.65	328.32	-0.15	-80.80
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)O	REAL250005002551	0	35	0.0	-50.53	289.78	-5.14	-55.67
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005002551	1	34	-1.0	-50.04	286.84	-5.45	-55.49
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005002552	0	38	0.0	-57.24	305.76	-0.17	-57.41
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250005002553	0	35	0.0	-45.97	308.65	-0.82	-46.79
CCCN(C)S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250005002554	0	39	0.0	-68.75	323.73	-0.43	-69.18
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250005002555	0	42	0.0	-59.98	336.56	1.17	-58.81
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250005002556	0	42	0.0	-42.70	321.98	0.79	-41.91
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1OC	REAL250005002557	0	42	0.0	-58.44	330.44	-0.19	-58.63
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250005002558	0	34	-1.0	-48.38	299.55	-2.21	-50.59
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250005002558	1	35	0.0	-52.80	302.91	-1.82	-54.62
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250005002559	0	42	0.0	-40.25	330.44	1.06	-39.19
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250005002560	0	41	0.0	-60.22	326.47	0.45	-59.77
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250005002561	0	44	0.0	-73.24	336.92	0.00	-73.24
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250005002562	0	42	0.0	-39.13	339.56	1.38	-37.75
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(N)N=C1C	REAL250005002563	0	35	-1.0	-45.21	304.44	0.16	-45.05
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(F)(F)C1	REAL250005002564	0	38	0.0	-51.32	318.16	-0.58	-51.90
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CC(F)(F)C1	REAL250005002564	1	37	-1.0	-42.43	322.21	-1.05	-43.48
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250005002565	0	39	0.0	-47.48	321.42	-2.67	-50.15
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250005002565	1	38	-1.0	-46.13	318.22	-2.92	-49.05
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CCOC1	REAL250005002566	0	42	0.0	-46.59	335.19	-1.92	-48.51
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC1CCOC1	REAL250005002566	1	41	-1.0	-44.06	333.77	-2.04	-46.10
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250005002567	0	41	0.0	-43.04	315.90	0.68	-42.36
CCCN(C)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCSC1	REAL250005002568	0	39	0.0	-40.05	320.69	-0.55	-40.60
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250005002569	0	41	0.0	-60.93	326.98	0.41	-60.52
CCCN(C)S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005002570	0	35	0.0	-73.55	309.19	-1.54	-75.09
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005002571	0	38	0.0	-40.77	307.56	-0.31	-41.08
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005002572	0	38	0.0	-40.70	308.06	-0.32	-41.02
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250005002573	0	38	0.0	-40.71	313.80	0.27	-40.44
C=C(F)C1(CC(=O)[N-]S(=O)(=O)N(C)CCC)C[NH2+]C1	REAL250005002574	0	39	0.0	-59.87	320.30	-0.16	-60.03
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250005002575	0	44	0.0	-60.54	341.24	0.84	-59.70
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250005002576	0	41	0.0	-45.90	320.43	0.55	-45.35
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250005002577	0	35	0.0	-49.76	301.39	-1.87	-51.63
CCCN(C)S(=O)(=O)[N-]C(=O)C1=C(CN)C=CO1	REAL250005002577	1	34	-1.0	-49.50	298.10	-2.30	-51.80
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250005002578	0	41	0.0	-44.92	319.53	0.48	-44.44
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)[NH3+]	REAL250005002579	0	37	0.0	-52.07	318.78	-1.94	-54.01
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CON=C1C(C)N	REAL250005002579	1	36	-1.0	-47.14	315.50	-2.27	-49.41
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005002580	0	40	0.0	-47.04	312.37	-0.95	-47.99
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250005002581	0	42	0.0	-40.64	334.74	1.03	-39.61
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250005002582	0	38	0.0	-44.78	311.11	-0.32	-45.10
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250005002583	0	41	0.0	-44.99	319.51	0.47	-44.52
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(C(F)F)C1	REAL250005002584	0	38	0.0	-48.90	319.74	-0.79	-49.69
CCCN(C)S(=O)(=O)[N-]C(=O)C1(N)CC(C(F)F)C1	REAL250005002584	1	37	-1.0	-44.54	316.79	-1.06	-45.60
CCCN(C)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005002585	0	38	0.0	-66.52	319.42	-2.73	-69.25
CCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250005002586	0	39	0.0	-42.93	315.63	0.71	-42.22
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250005002587	0	44	0.0	-80.47	344.63	0.29	-80.18
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250005002588	0	44	0.0	-49.84	321.12	0.34	-49.50
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250005002589	0	42	0.0	-43.26	325.61	0.82	-42.44
CCCN(C)S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250005002590	0	34	-1.0	-52.76	301.08	-1.98	-54.74
CCCN(C)S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250005002591	0	39	0.0	-67.73	322.95	-0.42	-68.15
CCCN(C)S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005002592	0	38	0.0	-65.98	315.10	-0.91	-66.89
CCCN(C)S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250005002593	0	41	0.0	-71.78	333.96	-0.15	-71.93
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005002594	0	38	0.0	-69.10	311.80	-1.00	-70.10
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005002595	0	38	0.0	-53.14	306.88	-1.20	-54.34
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250005002596	0	36	-1.0	-42.85	312.62	-2.28	-45.13
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250005002597	0	42	0.0	-60.12	343.86	0.25	-59.87
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250005002598	0	41	0.0	-37.94	326.63	0.83	-37.11
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250005002599	0	42	0.0	-42.41	322.60	0.52	-41.89
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250005002600	0	42	0.0	-68.40	326.39	1.55	-66.85
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCCO1	REAL250005002601	0	41	-1.0	-48.83	333.14	-1.95	-50.78
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCCO1	REAL250005002601	1	42	0.0	-49.47	333.80	-1.48	-50.95
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250005002602	0	42	0.0	-63.18	330.40	0.74	-62.44
CCCN(C)S(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250005002603	0	40	0.0	-63.07	322.58	-0.58	-63.65
CCCN(C)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005002604	0	38	0.0	-63.12	313.07	-0.68	-63.80
CCCN(C)S(=O)(=O)[N-]C(=O)CC[NH2+]CC	REAL250005002605	0	37	0.0	-52.68	308.09	-0.19	-52.87
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250005002606	0	42	0.0	-49.54	329.20	0.07	-49.47
CCCN(C)S(=O)(=O)[N-]C(=O)CC1=CC=C(C[NH3+])C=C1	REAL250005002607	0	41	0.0	-76.62	346.05	0.76	-75.86
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005002608	0	41	0.0	-68.27	326.27	-0.50	-68.77
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250005002609	0	37	-1.0	-50.05	310.07	-3.29	-53.34
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)OC	REAL250005002609	1	38	0.0	-45.46	313.00	-2.98	-48.44
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250005002610	0	41	0.0	-65.18	326.20	0.35	-64.83
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250005002611	0	41	0.0	-42.13	328.51	0.26	-41.87
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250005002612	0	41	0.0	-40.54	328.16	0.40	-40.14
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250005002613	0	39	0.0	-48.94	315.80	-2.38	-51.32
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005002614	0	36	0.0	-48.90	298.62	-1.13	-50.03
CCCN(C)S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005002615	0	34	0.0	-65.73	292.63	-2.08	-67.81
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250005002616	0	43	0.0	-56.13	333.06	0.15	-55.98
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250005002617	0	44	0.0	-58.33	337.81	1.15	-57.18
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250005002618	0	41	0.0	-45.76	325.65	-0.08	-45.84
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250005002618	1	40	-1.0	-48.88	319.00	-0.48	-49.36
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250005002619	0	44	0.0	-45.62	350.85	0.29	-45.33
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250005002619	1	43	-1.0	-45.03	348.31	-0.07	-45.10
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250005002620	0	33	-1.0	-44.37	295.55	-2.27	-46.64
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]CC1	REAL250005002621	0	41	0.0	-57.07	323.60	0.59	-56.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250005002622	0	34	-1.0	-56.91	299.03	-2.16	-59.07
CCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250005002623	0	42	0.0	-44.05	330.81	0.89	-43.16
CCCN(C)S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250005002624	0	41	0.0	-70.98	326.28	-0.62	-71.60
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C	REAL250005002625	0	44	0.0	-46.71	358.48	-1.35	-48.06
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CCOC(C)C	REAL250005002625	1	43	-1.0	-48.49	355.39	-1.68	-50.17
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CCOCC	REAL250005002626	0	41	0.0	-46.86	338.20	-2.11	-48.97
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CCOCC	REAL250005002626	1	40	-1.0	-48.41	335.12	-2.44	-50.85
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250005002627	0	41	0.0	-41.50	328.03	0.33	-41.17
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250005002628	0	39	0.0	-66.54	319.92	-2.71	-69.25
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002629	0	38	0.0	-52.25	320.89	0.37	-51.88
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250005002630	0	41	0.0	-66.06	323.31	0.57	-65.49
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250005002631	0	43	0.0	-42.34	332.04	-0.11	-42.45
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250005002631	1	42	-1.0	-44.29	334.45	-0.19	-44.48
CCCN(C)S(=O)(=O)[N-]C(=O)C1CNCC(F)(F)C1	REAL250005002632	0	37	-1.0	-45.27	314.67	-1.31	-46.58
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CCN1	REAL250005002633	0	37	-1.0	-45.41	314.53	-1.10	-46.51
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(F)(F)CC[NH2+]1	REAL250005002633	1	38	0.0	-43.13	317.65	0.18	-42.95
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250005002634	0	41	0.0	-67.66	326.35	-0.48	-68.14
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](C[NH3+])(OC)C1	REAL250005002635	0	42	0.0	-77.18	338.77	-2.16	-79.34
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250005002636	0	37	-1.0	-47.49	318.74	-2.75	-50.24
CCCN(C)S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]CC1	REAL250005002637	0	41	0.0	-66.87	331.73	0.57	-66.30
CCCN(C)S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250005002638	0	44	0.0	-76.99	336.39	-0.04	-77.03
CCCN(C)S(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250005002639	0	40	-1.0	-51.16	333.78	0.27	-50.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250005002640	0	37	0.0	-82.22	319.60	-1.74	-83.96
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250005002641	0	33	-1.0	-51.75	297.64	-2.92	-54.67
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250005002641	1	34	0.0	-82.26	301.10	-2.51	-84.77
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005002642	0	38	0.0	-61.32	308.80	-1.18	-62.50
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250005002643	0	44	0.0	-53.25	342.10	0.41	-52.84
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250005002644	0	42	0.0	-59.03	328.65	1.21	-57.82
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])CCO1	REAL250005002645	0	42	0.0	-70.94	332.24	-0.94	-71.88
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250005002646	0	42	0.0	-43.49	318.60	0.16	-43.33
CCCN(C)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250005002647	0	42	0.0	-42.41	327.12	1.63	-40.78
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)SC	REAL250005002648	0	38	0.0	-38.43	319.66	-1.10	-39.53
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250005002648	1	37	-1.0	-45.31	317.37	-1.13	-46.44
CCCN(C)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005002649	0	36	0.0	-67.79	303.20	-1.02	-68.81
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250005002650	0	38	-1.0	-43.80	318.45	-1.55	-45.35
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250005002650	1	39	0.0	-54.89	321.54	-0.22	-55.11
CCCN(C)S(=O)(=O)[N-]C(=O)CCCON	REAL250005002651	0	34	-1.0	-48.47	295.90	-2.08	-50.55
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(OC)C1	REAL250005002652	0	42	0.0	-47.17	331.91	-1.17	-48.34
CCCN(C)S(=O)(=O)[N-]C(=O)CC1COC(C[NH3+])C1	REAL250005002653	0	42	0.0	-71.49	339.15	-1.98	-73.47
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250005002654	0	43	0.0	-43.37	338.75	-0.13	-43.50
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250005002655	0	39	0.0	-47.65	312.10	-0.76	-48.41
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250005002655	1	38	-1.0	-45.78	308.92	-2.12	-47.90
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250005002656	0	35	0.0	-68.60	305.25	-3.65	-72.25
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250005002656	1	35	0.0	-85.16	305.16	-3.64	-88.80
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250005002656	1	34	-1.0	-46.37	301.79	-4.05	-50.42
CCCN(C)S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250005002657	0	41	0.0	-38.40	323.61	0.87	-37.53
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250005002658	0	42	0.0	-68.42	329.24	0.71	-67.71
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250005002659	0	34	-1.0	-43.71	294.42	-4.23	-47.94
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])COC	REAL250005002659	1	35	0.0	-39.88	297.03	-3.84	-43.72
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005002660	0	40	0.0	-40.41	314.01	-0.64	-41.05
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005002661	0	40	0.0	-41.59	316.92	-0.74	-42.33
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250005002662	0	41	0.0	-38.42	323.61	0.87	-37.55
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250005002663	0	39	0.0	-46.55	319.11	0.05	-46.50
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1=CC=NS1	REAL250005002664	0	33	-1.0	-44.87	304.52	-2.44	-47.31
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250005002665	0	43	0.0	-43.25	338.79	-0.14	-43.39
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250005002666	0	41	0.0	-66.07	323.31	0.58	-65.49
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250005002667	0	34	-1.0	-50.20	289.81	-1.07	-51.27
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250005002668	0	39	0.0	-61.25	317.75	0.32	-60.93
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250005002669	0	42	0.0	-56.63	336.61	0.74	-55.89
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CC)CCC[NH2+]C1	REAL250005002670	0	44	0.0	-43.06	331.58	1.72	-41.34
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250005002671	0	42	0.0	-45.55	333.63	1.51	-44.04
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250005002672	0	39	0.0	-44.62	306.70	-2.70	-47.32
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250005002673	0	37	0.0	-41.72	300.27	-1.26	-42.98
CCCN(C)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250005002674	0	37	0.0	-41.81	300.27	-1.26	-43.07
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005002675	0	38	0.0	-54.61	307.72	-1.19	-55.80
CCCN(C)S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250005002676	0	44	0.0	-67.45	338.23	0.64	-66.81
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250005002677	0	42	0.0	-46.23	331.93	0.57	-45.66
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250005002677	1	41	-1.0	-49.55	328.80	-0.03	-49.58
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CCSCC1	REAL250005002678	0	39	0.0	-43.72	309.39	0.43	-43.29
CCCN(C)S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250005002679	0	37	0.0	-74.38	309.14	-3.33	-77.71
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CSCC	REAL250005002680	0	38	0.0	-37.90	328.08	-0.80	-38.70
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CSCC	REAL250005002680	1	37	-1.0	-45.49	324.97	-1.13	-46.62
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250005002681	0	34	-1.0	-56.73	301.55	0.11	-56.62
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250005002682	0	42	0.0	-69.84	335.70	0.94	-68.90
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(CN)S1	REAL250005002683	0	33	-1.0	-48.87	306.80	-3.14	-52.01
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])S1	REAL250005002683	1	34	0.0	-77.34	310.27	-2.73	-80.07
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250005002684	0	38	0.0	-68.21	323.15	-1.77	-69.98
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250005002684	1	37	-1.0	-47.02	319.68	-2.17	-49.19
CCCN(C)S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C	REAL250005002685	0	46	0.0	-51.34	350.02	0.71	-50.63
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)COCC	REAL250005002686	0	37	-1.0	-43.53	316.37	-3.23	-46.76
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])COCC	REAL250005002686	1	38	0.0	-39.11	318.98	-2.84	-41.95
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250005002687	0	37	-1.0	-51.28	321.21	-1.93	-53.21
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CNC=N1	REAL250005002687	1	38	0.0	-42.74	323.34	-1.67	-44.41
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC1=CN=CN1	REAL250005002687	1	38	0.0	-42.62	321.45	-1.70	-44.32
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002688	0	36	-1.0	-47.46	301.09	-1.70	-49.16
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N(C)CCC	REAL250005002688	1	37	0.0	-44.65	304.17	-1.37	-46.02
CCCN(C)S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250005002689	0	41	0.0	-55.07	321.68	0.23	-54.84
CCCN(C)S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250005002690	0	37	0.0	-68.30	307.73	-1.57	-69.87
CCCN(C)S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250005002691	0	37	0.0	-85.39	322.61	-1.74	-87.13
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005002692	0	38	0.0	-46.91	308.01	-0.69	-47.60
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250005002693	0	39	0.0	-57.34	313.61	-0.80	-58.14
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005002694	0	39	0.0	-67.33	313.09	0.25	-67.08
CCCN(C)S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250005002695	0	39	0.0	-68.26	319.10	-2.72	-70.98
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])CCO1	REAL250005002696	0	42	0.0	-59.57	331.85	-2.12	-61.69
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250005002697	0	42	0.0	-60.74	327.41	0.14	-60.60
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250005002698	0	39	0.0	-68.45	311.89	0.57	-67.88
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250005002699	0	42	0.0	-56.24	328.80	0.80	-55.44
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005002700	0	38	0.0	-66.18	310.14	-1.21	-67.39
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250005002701	0	39	0.0	-68.58	320.02	-0.26	-68.84
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250005002702	0	40	0.0	-49.68	315.60	-1.62	-51.30
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)(C)O1	REAL250005002703	0	42	0.0	-63.28	332.83	-0.01	-63.29
CCCN(C)S(=O)(=O)[N-]C(=O)C1CNCC(C)(C)O1	REAL250005002703	1	41	-1.0	-51.18	331.80	-1.20	-52.38
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250005002704	0	35	-1.0	-53.34	306.05	-2.06	-55.40
CCCN(C)S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250005002704	1	36	0.0	-69.55	309.62	-0.53	-70.08
CCCN(C)S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250005002705	0	42	0.0	-67.28	335.02	0.16	-67.12
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250005002706	0	41	0.0	-53.92	322.98	0.20	-53.72
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)(C)CO1	REAL250005002707	0	42	0.0	-58.33	334.25	-0.11	-58.44
CCCN(C)S(=O)(=O)[N-]C(=O)C1CNC(C)(C)CO1	REAL250005002707	1	41	-1.0	-50.25	331.54	-1.32	-51.57
CCCN(C)S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250005002708	0	41	0.0	-65.60	327.68	-0.59	-66.19
CCCN(C)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250005002709	0	39	0.0	-52.73	312.91	0.18	-52.55
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250005002710	0	42	0.0	-70.04	322.48	0.96	-69.08
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250005002711	0	39	0.0	-55.39	317.60	0.27	-55.12
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C(C)C	REAL250005002712	0	44	0.0	-58.99	344.13	0.80	-58.19
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250005002713	0	38	0.0	-77.34	316.44	-0.97	-78.31
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250005002714	0	38	0.0	-69.13	317.71	-0.94	-70.07
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005002715	0	36	0.0	-75.40	302.03	-0.98	-76.38
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250005002716	0	42	0.0	-51.70	327.62	-0.04	-51.74
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCOC1	REAL250005002717	0	42	0.0	-46.38	331.71	-1.73	-48.11
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CCCOC1	REAL250005002717	1	41	-1.0	-46.36	328.95	-2.28	-48.64
CCCN(C)S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005002718	0	36	0.0	-57.85	297.23	-0.28	-58.13
CCCN(C)S(=O)(=O)[N-]C(=O)C1([NH3+])CC(F)(F)C1	REAL250005002719	0	35	0.0	-56.72	298.37	-1.46	-58.18
CCCN(C)S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250005002719	1	34	-1.0	-41.76	298.99	-1.67	-43.43
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250005002720	0	38	-1.0	-46.55	311.59	-2.59	-49.14
CCCN(C)S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005002721	0	39	0.0	-41.53	310.02	0.32	-41.21
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(OC)CC[NH2+]1	REAL250005002722	0	42	0.0	-43.02	338.89	-0.94	-43.96
CCCN(C)S(=O)(=O)[N-]C(=O)C1CC(OC)CCN1	REAL250005002722	1	41	-1.0	-44.73	328.71	-2.39	-47.12
CCCN(C)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H](OCC)C[NH2+]1	REAL250005002723	0	42	0.0	-41.09	342.87	-0.79	-41.88
CCCN(C)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250005002724	0	42	0.0	-48.88	329.33	0.69	-48.19
CCCN(C)S(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250005002724	1	41	-1.0	-45.20	332.94	0.18	-45.02
CCCN(C)S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250005002725	0	38	0.0	-80.59	328.23	-1.95	-82.54
CCCN(C)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005002726	0	38	0.0	-57.00	308.22	-0.20	-57.20
COC1=CC(Cl)=CC=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250005002727	0	30	-1.0	-50.27	285.29	-1.77	-52.04
COC1=CC(Cl)=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005002727	1	31	0.0	-47.92	288.89	-1.51	-49.43
COC1=CC(Cl)=CC=C1S(=O)(=O)[N-]C(=O)CON	REAL250005002728	0	28	-1.0	-52.00	278.11	-1.08	-53.08
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C=C1OC	REAL250005002729	0	31	0.0	-44.97	289.52	-0.16	-45.13
COC1=CC(Cl)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005002730	0	30	-1.0	-50.19	285.28	-1.78	-51.97
COC1=CC(Cl)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005002730	1	31	0.0	-47.69	288.50	-1.45	-49.14
COC1=CC(Cl)=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005002731	0	30	-1.0	-50.31	285.28	-1.77	-52.08
COC1=CC(Cl)=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005002731	1	31	0.0	-47.98	288.91	-1.53	-49.51
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)=C1	REAL250005002732	0	41	-1.0	-49.05	342.76	1.29	-47.76
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)=C1	REAL250005002732	1	42	0.0	-46.42	343.83	1.55	-44.87
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)=C1	REAL250005002733	0	41	-1.0	-52.30	340.72	1.22	-51.08
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)=C1	REAL250005002733	1	42	0.0	-46.42	343.83	1.55	-44.87
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002734	0	42	0.0	-44.69	344.25	1.94	-42.75
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250005002735	0	40	0.0	-42.56	329.51	2.58	-39.98
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002736	0	42	0.0	-44.72	344.26	1.94	-42.78
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250005002737	0	38	0.0	-49.06	319.83	1.98	-47.08
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002738	0	39	-1.0	-51.98	336.40	1.29	-50.69
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002738	1	40	0.0	-47.81	339.48	1.62	-46.19
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)=CC(C)=C1	REAL250005002739	0	40	0.0	-58.92	325.47	2.09	-56.83
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250005002740	0	39	0.0	-70.82	322.33	0.96	-69.86
CC1=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=CC(C)=C1	REAL250005002741	0	37	0.0	-51.23	316.79	0.82	-50.41
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=CC(C)=C1	REAL250005002742	0	39	0.0	-43.89	317.34	0.99	-42.90
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250005002743	0	38	0.0	-81.18	324.48	1.34	-79.84
CC1=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=CC(C)=C1	REAL250005002744	0	40	0.0	-47.91	331.44	1.80	-46.11
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(C)=C2)C1	REAL250005002745	0	40	0.0	-63.12	334.95	2.53	-60.59
CC1=CC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=CC(C)=C1	REAL250005002746	0	40	0.0	-63.36	335.26	1.60	-61.76
CC1=CC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=CC(C)=C1	REAL250005002747	0	40	0.0	-73.79	334.69	1.50	-72.29
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=CC(C)=C1	REAL250005002748	0	40	0.0	-41.14	325.31	1.54	-39.60
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=CC(C)=C1	REAL250005002749	0	37	0.0	-60.20	313.56	0.95	-59.25
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250005002750	0	38	0.0	-46.54	315.43	2.15	-44.39
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=CC(C)=C1	REAL250005002751	0	38	0.0	-46.41	316.37	0.78	-45.63
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250005002752	0	38	0.0	-45.66	313.90	2.03	-43.63
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250005002753	0	37	0.0	-43.82	309.31	1.73	-42.09
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250005002754	0	40	0.0	-68.09	328.24	2.31	-65.78
CC1=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CC(C)=C1	REAL250005002755	0	36	0.0	-68.82	308.66	0.31	-68.51
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250005002756	0	40	0.0	-62.01	328.12	2.29	-59.72
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250005002757	0	32	-1.0	-51.30	283.11	-0.77	-52.07
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250005002757	1	33	0.0	-48.21	286.72	-0.51	-48.72
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(N)C(C)C)=C1	REAL250005002758	0	38	-1.0	-51.90	318.19	0.90	-51.00
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250005002758	1	39	0.0	-46.93	321.28	1.23	-45.70
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)=C1	REAL250005002759	0	41	-1.0	-52.63	341.20	1.26	-51.37
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)=C1	REAL250005002759	1	42	0.0	-48.29	342.86	1.82	-46.47
CC1=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=CC(C)=C1	REAL250005002760	0	39	0.0	-74.26	330.16	1.10	-73.16
CC1=CC(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)=CC(C)=C1	REAL250005002761	0	36	-1.0	-51.41	319.82	-3.90	-55.31
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002762	0	35	-1.0	-48.64	304.04	-0.01	-48.65
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002762	1	36	0.0	-46.61	305.18	0.30	-46.31
CC1=CC(S(=O)(=O)[N-]C(=O)CON)=CC(C)=C1	REAL250005002763	0	30	-1.0	-52.84	275.94	-0.08	-52.92
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002764	0	33	0.0	-45.08	287.35	0.84	-44.24
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)=C1	REAL250005002765	0	41	-1.0	-52.61	332.72	1.39	-51.22
CC1=CC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)=CC(C)=C1	REAL250005002766	0	39	-1.0	-51.11	325.14	1.17	-49.94
CC1=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=CC(C)=C1	REAL250005002766	1	40	0.0	-51.53	329.06	1.37	-50.16
CC1=CC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=CC(C)=C1	REAL250005002767	0	42	0.0	-76.34	351.65	1.88	-74.46
CC1=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=CC(C)=C1	REAL250005002768	0	33	-1.0	-50.08	293.05	0.09	-49.99
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002769	0	36	0.0	-57.98	308.90	1.39	-56.59
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250005002770	0	38	0.0	-41.07	318.75	2.45	-38.62
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)=C1	REAL250005002771	0	39	-1.0	-50.45	328.82	1.56	-48.89
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=C1	REAL250005002771	1	40	0.0	-48.97	329.74	1.86	-47.11
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250005002772	0	36	0.0	-45.48	304.31	0.37	-45.11
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002773	0	41	-1.0	-53.52	339.76	1.30	-52.22
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002773	1	42	0.0	-47.64	341.85	1.62	-46.02
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250005002774	0	37	0.0	-60.27	310.37	1.51	-58.76
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250005002775	0	37	0.0	-68.56	324.57	-2.62	-71.18
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CNC(=O)CN)=C1	REAL250005002775	1	36	-1.0	-49.21	321.27	-3.03	-52.24
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250005002776	0	40	0.0	-43.55	340.70	3.25	-40.30
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250005002777	0	40	0.0	-54.53	340.57	2.96	-51.57
CC1=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=CC(C)=C1	REAL250005002778	0	39	0.0	-41.59	326.19	2.21	-39.38
CC1=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)=CC(C)=C1	REAL250005002779	0	42	0.0	-54.58	347.75	2.77	-51.81
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250005002780	0	37	0.0	-41.56	319.01	2.40	-39.16
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250005002781	0	32	-1.0	-51.63	283.41	-0.84	-52.47
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005002781	1	33	0.0	-48.02	286.34	-0.45	-48.47
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250005002782	0	40	0.0	-42.64	328.72	2.48	-40.16
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002783	0	36	0.0	-44.09	304.22	1.36	-42.73
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=C1	REAL250005002784	0	38	-1.0	-52.92	317.34	0.59	-52.33
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250005002784	1	39	0.0	-47.26	320.37	0.91	-46.35
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250005002785	0	37	0.0	-43.89	309.33	1.73	-42.16
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250005002786	0	40	0.0	-42.63	328.69	2.48	-40.15
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250005002787	0	32	-1.0	-51.65	283.42	-0.83	-52.48
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005002787	1	33	0.0	-48.21	286.72	-0.51	-48.72
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=C1	REAL250005002788	0	38	-1.0	-48.52	320.17	0.93	-47.59
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250005002788	1	39	0.0	-46.94	321.28	1.22	-45.72
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002789	0	41	-1.0	-48.71	338.25	1.58	-47.13
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002789	1	42	0.0	-47.07	339.31	1.87	-45.20
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250005002790	0	38	0.0	-72.73	322.26	2.34	-70.39
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250005002791	0	40	0.0	-42.67	329.54	2.57	-40.10
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C1	REAL250005002792	0	38	0.0	-64.84	320.31	1.12	-63.72
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2CNCCO2)=C1	REAL250005002792	1	37	-1.0	-54.29	317.14	-0.23	-54.52
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002793	0	36	0.0	-43.59	309.03	1.70	-41.89
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=CC(C)=C1	REAL250005002794	0	37	0.0	-68.64	313.51	0.72	-67.92
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002795	0	38	-1.0	-48.80	325.54	0.76	-48.04
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002795	1	39	0.0	-47.00	326.67	1.06	-45.94
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002796	0	36	0.0	-44.06	304.23	1.36	-42.70
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002797	0	41	-1.0	-48.90	347.04	1.55	-47.35
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002797	1	42	0.0	-46.99	348.17	1.84	-45.15
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250005002798	0	36	0.0	-63.93	304.55	0.20	-63.73
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=CC(C)=C1	REAL250005002799	0	40	0.0	-58.55	328.78	2.03	-56.52
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250005002800	0	36	0.0	-45.43	304.31	0.37	-45.06
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250005002801	0	36	0.0	-45.43	304.31	0.37	-45.06
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)=C1	REAL250005002802	0	42	0.0	-44.41	339.41	1.69	-42.72
CC1=CC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=CC(C)=C1	REAL250005002803	0	36	-1.0	-53.15	307.48	0.60	-52.55
CC1=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=CC(C)=C1	REAL250005002803	1	37	0.0	-50.42	310.86	0.87	-49.55
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2COCCN2)=C1	REAL250005002804	0	37	-1.0	-50.55	317.11	-1.17	-51.72
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=CC(C)=C1	REAL250005002805	0	40	0.0	-46.10	328.66	2.30	-43.80
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)=C1	REAL250005002806	0	37	-1.0	-50.53	317.11	-1.17	-51.70
CC1=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=CC(C)=C1	REAL250005002807	0	37	0.0	-64.68	320.96	-0.01	-64.69
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=C1	REAL250005002808	0	42	0.0	-65.19	343.02	1.48	-63.71
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250005002809	0	39	0.0	-67.02	326.63	1.04	-65.98
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250005002810	0	39	0.0	-43.56	319.51	0.99	-42.57
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002811	0	35	-1.0	-51.98	302.10	-0.03	-52.01
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002811	1	36	0.0	-46.57	305.17	0.30	-46.27
CC1=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=CC(C)=C1	REAL250005002812	0	40	0.0	-43.54	330.06	2.12	-41.42
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002813	0	36	-1.0	-49.76	316.50	-1.71	-51.47
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=C1	REAL250005002814	0	42	0.0	-71.71	333.60	1.53	-70.18
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=CC(C)=C1	REAL250005002815	0	37	0.0	-51.62	312.62	1.22	-50.40
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002816	0	37	0.0	-63.74	319.58	-0.27	-64.01
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002817	0	35	0.0	-45.54	314.77	2.19	-43.35
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002817	1	34	-1.0	-52.00	311.80	0.81	-51.19
CC1=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)=CC(C)=C1	REAL250005002818	0	42	0.0	-42.91	348.31	3.13	-39.78
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(C)=C2)CCC1	REAL250005002819	0	40	0.0	-48.11	326.85	2.52	-45.59
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002820	0	39	0.0	-42.31	325.91	2.19	-40.12
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002821	0	42	0.0	-41.92	347.41	2.96	-38.96
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)=CC(C)=C1	REAL250005002822	0	40	0.0	-40.43	337.66	2.90	-37.53
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250005002823	0	40	0.0	-67.10	329.67	2.34	-64.76
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250005002824	0	38	0.0	-64.85	320.31	1.12	-63.73
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)=C1	REAL250005002824	1	37	-1.0	-54.31	317.13	-0.24	-54.55
CC1=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=CC(C)=C1	REAL250005002825	0	40	0.0	-47.12	329.13	1.49	-45.63
CC1=CC(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)=CC(C)=C1	REAL250005002826	0	39	-1.0	-48.75	336.16	1.49	-47.26
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=CC(C)=C1	REAL250005002826	1	40	0.0	-45.66	338.28	1.80	-43.86
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C1	REAL250005002827	0	38	0.0	-64.85	320.31	1.12	-63.73
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)=C1	REAL250005002827	1	37	-1.0	-54.31	317.12	-0.25	-54.56
CC1=CC(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)=CC(C)=C1	REAL250005002828	0	39	-1.0	-49.37	330.51	1.26	-48.11
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=CC(C)=C1	REAL250005002828	1	40	0.0	-47.85	333.07	1.64	-46.21
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002829	0	39	0.0	-58.85	326.29	2.07	-56.78
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002830	0	39	0.0	-43.69	323.03	2.07	-41.62
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=CC(C)=C1	REAL250005002831	0	37	0.0	-67.37	312.90	0.69	-66.68
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250005002832	0	39	0.0	-65.16	320.84	0.82	-64.34
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002833	0	42	0.0	-69.17	351.90	2.97	-66.20
CC1=CC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)=CC(C)=C1	REAL250005002834	0	40	0.0	-45.94	325.16	2.36	-43.58
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)=CC(C)=C1	REAL250005002835	0	36	-1.0	-51.43	319.81	-3.90	-55.33
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=CC(C)=C1	REAL250005002836	0	38	0.0	-41.29	316.41	-1.05	-42.34
CC1=CC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=CC(C)=C1	REAL250005002837	0	36	-1.0	-52.88	313.63	0.71	-52.17
CC1=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=CC(C)=C1	REAL250005002837	1	37	0.0	-47.11	315.86	1.18	-45.93
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250005002838	0	39	0.0	-70.62	325.83	0.82	-69.80
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002839	0	36	0.0	-44.04	304.24	1.35	-42.69
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(C)=C2)CC1	REAL250005002840	0	37	0.0	-49.12	314.96	2.28	-46.84
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002841	0	41	-1.0	-52.12	345.08	1.51	-50.61
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002841	1	42	0.0	-47.05	348.18	1.84	-45.21
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)=C1	REAL250005002842	0	39	-1.0	-52.24	325.32	1.64	-50.60
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=CC(C)=C1	REAL250005002843	0	40	0.0	-71.74	330.60	1.31	-70.43
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=CC(C)=C1	REAL250005002844	0	35	0.0	-67.22	304.36	1.44	-65.78
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=CC(C)=C1	REAL250005002845	0	38	0.0	-66.14	319.56	2.35	-63.79
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002846	0	36	-1.0	-48.44	317.35	0.51	-47.93
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002846	1	37	0.0	-44.22	319.49	0.82	-43.40
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=CC(C)=C1	REAL250005002847	0	36	-1.0	-51.07	311.29	-2.96	-54.03
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=CC(C)=C1	REAL250005002848	0	36	-1.0	-51.07	311.29	-2.96	-54.03
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250005002849	0	40	0.0	-60.31	328.26	2.26	-58.05
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=CC(C)=C1	REAL250005002850	0	40	0.0	-43.51	330.05	2.12	-41.39
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=CC(C)=C1	REAL250005002851	0	40	0.0	-43.76	334.25	1.91	-41.85
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)=CC(C)=C1	REAL250005002852	0	41	-1.0	-50.44	333.95	1.22	-49.22
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)=CC(C)=C1	REAL250005002852	1	42	0.0	-47.87	334.56	1.45	-46.42
CC1=CC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=CC(C)=C1	REAL250005002853	0	40	0.0	-68.64	337.60	1.51	-67.13
CC1=CC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=CC(C)=C1	REAL250005002854	0	40	0.0	-76.76	334.72	1.45	-75.31
CC1=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=CC(C)=C1	REAL250005002855	0	40	0.0	-56.05	328.94	1.30	-54.75
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002856	0	42	0.0	-65.91	345.08	1.85	-64.06
CC1=CC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=CC(C)=C1	REAL250005002857	0	40	0.0	-65.95	335.56	1.75	-64.20
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002858	0	39	0.0	-55.67	330.58	2.24	-53.43
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=C1	REAL250005002859	0	37	-1.0	-50.64	317.69	1.04	-49.60
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250005002859	1	38	0.0	-49.81	321.12	1.30	-48.51
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250005002860	0	36	0.0	-68.79	315.13	0.35	-68.44
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002861	0	40	0.0	-55.16	343.38	2.80	-52.36
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1	REAL250005002862	0	33	-1.0	-54.27	296.14	0.63	-53.64
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=CC(C)=C1	REAL250005002863	0	40	0.0	-59.14	328.36	1.51	-57.63
CC1=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=CC(C)=C1	REAL250005002864	0	38	0.0	-70.51	325.76	1.42	-69.09
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1	REAL250005002865	0	33	-1.0	-52.75	296.85	0.62	-52.13
CC1=CC(S(=O)(=O)[N-]C(=O)CCCON)=CC(C)=C1	REAL250005002866	0	36	-1.0	-52.98	318.39	0.35	-52.63
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002867	0	36	-1.0	-49.78	316.49	-1.71	-51.49
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)=C1	REAL250005002868	0	42	0.0	-44.37	339.41	1.69	-42.68
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)=C1	REAL250005002869	0	42	0.0	-44.40	339.41	1.69	-42.71
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=C1	REAL250005002870	0	36	-1.0	-54.67	312.31	1.36	-53.31
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002871	0	39	0.0	-44.53	322.76	1.17	-43.36
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002872	0	39	0.0	-44.59	322.76	1.18	-43.41
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=CC(C)=C1	REAL250005002873	0	40	0.0	-56.98	329.70	1.28	-55.70
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250005002874	0	32	-1.0	-45.04	289.90	-0.70	-45.74
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002875	0	38	-1.0	-52.13	323.58	0.73	-51.40
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(C)=C1	REAL250005002875	1	39	0.0	-47.03	326.66	1.06	-45.97
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=C1	REAL250005002876	0	40	0.0	-48.20	330.48	1.76	-46.44
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CC(C)=C1	REAL250005002877	0	34	0.0	-65.62	297.51	0.27	-65.35
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=C1	REAL250005002878	0	40	0.0	-68.82	332.72	1.24	-67.58
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=CC(C)=C1	REAL250005002879	0	38	0.0	-78.49	324.54	1.46	-77.03
CC1=CC(C)=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250005002880	0	38	0.0	-61.06	319.75	2.15	-58.91
CC1=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)=CC(C)=C1	REAL250005002881	0	40	0.0	-59.25	330.69	2.21	-57.04
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C#N	REAL250005002882	0	29	-1.0	-41.03	286.86	-1.18	-42.21
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C#N	REAL250005002882	1	30	0.0	-42.95	289.79	-0.79	-43.74
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C#N	REAL250005002883	0	30	0.0	-40.42	290.82	0.50	-39.92
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C#N	REAL250005002884	0	29	-1.0	-44.05	286.58	-1.12	-45.17
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C#N	REAL250005002884	1	30	0.0	-43.41	289.79	-0.80	-44.21
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C#N	REAL250005002885	0	29	-1.0	-43.74	286.57	-1.12	-44.86
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C([N+](=O)[O-])C=C1C#N	REAL250005002885	1	30	0.0	-42.70	290.18	-0.86	-43.56
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005002886	0	42	0.0	-69.01	331.23	2.55	-66.46
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005002887	0	40	0.0	-50.16	325.69	2.38	-47.78
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005002888	0	42	0.0	-42.53	320.64	2.20	-40.33
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005002889	0	40	0.0	-57.70	322.43	2.54	-55.16
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005002890	0	40	0.0	-42.95	318.16	3.33	-39.62
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005002891	0	39	0.0	-67.21	317.55	1.90	-65.31
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250005002892	0	35	-1.0	-50.00	292.31	0.76	-49.24
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005002892	1	36	0.0	-47.36	289.12	0.89	-46.47
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250005002893	0	41	-1.0	-50.05	327.09	2.50	-47.55
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005002893	1	42	0.0	-46.41	330.18	2.83	-43.58
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005002894	0	42	0.0	-72.80	339.05	2.69	-70.11
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC	REAL250005002895	0	38	-1.0	-46.87	312.93	1.58	-45.29
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250005002895	1	39	0.0	-46.00	314.01	1.89	-44.11
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CON	REAL250005002896	0	33	-1.0	-51.57	284.83	1.51	-50.06
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250005002897	0	36	0.0	-44.45	296.24	2.43	-42.02
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005002898	0	36	-1.0	-48.59	299.70	1.71	-46.88
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250005002899	0	39	0.0	-56.97	317.79	2.98	-53.99
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005002900	0	39	0.0	-43.87	313.20	1.96	-41.91
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005002901	0	40	0.0	-55.56	318.26	3.14	-52.42
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005002902	0	42	0.0	-41.03	335.09	3.80	-37.23
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005002903	0	40	0.0	-41.02	327.90	4.00	-37.02
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005002904	0	35	-1.0	-50.04	285.83	0.57	-49.47
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005002904	1	36	0.0	-47.29	286.14	0.87	-46.42
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250005002905	0	39	0.0	-43.28	313.06	2.96	-40.32
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250005002906	0	41	-1.0	-41.61	328.61	2.72	-38.89
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005002906	1	42	0.0	-46.24	329.75	2.96	-43.28
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005002907	0	40	0.0	-44.14	319.38	3.26	-40.88
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005002908	0	35	-1.0	-49.92	292.25	0.76	-49.16
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005002908	1	36	0.0	-47.23	295.17	1.15	-46.08
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250005002909	0	41	-1.0	-46.59	328.99	2.53	-44.06
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005002909	1	42	0.0	-46.42	330.15	2.83	-43.59
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC	REAL250005002910	0	39	0.0	-43.05	317.92	3.29	-39.76
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005002911	0	40	0.0	-67.69	322.01	2.31	-65.38
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)CCC	REAL250005002912	0	41	-1.0	-50.38	332.48	2.32	-48.06
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCC	REAL250005002912	1	42	0.0	-46.60	335.56	2.65	-43.95
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250005002913	0	39	0.0	-43.42	304.15	2.66	-40.76
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005002914	0	39	0.0	-62.43	304.48	1.50	-60.93
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005002915	0	39	0.0	-44.49	313.20	1.96	-42.53
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005002916	0	39	0.0	-43.88	313.20	1.96	-41.92
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005002917	0	39	-1.0	-48.94	311.70	2.27	-46.67
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005002917	1	40	0.0	-51.16	318.28	2.48	-48.68
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005002918	0	42	0.0	-66.07	335.52	2.63	-63.44
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005002919	0	42	0.0	-41.35	328.47	2.60	-38.75
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](N)CC	REAL250005002920	0	38	-1.0	-50.24	304.03	1.35	-48.89
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250005002920	1	39	0.0	-45.47	307.12	1.68	-43.79
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005002921	0	40	0.0	-55.47	312.21	2.57	-52.90
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250005002922	0	38	0.0	-45.13	323.67	3.78	-41.35
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250005002922	1	37	-1.0	-50.37	320.69	2.40	-47.97
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]CC	REAL250005002923	0	42	0.0	-41.76	325.83	3.49	-38.27
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250005002924	0	42	0.0	-57.49	326.22	3.38	-54.11
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250005002925	0	42	0.0	-42.53	325.10	3.45	-39.08
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005002926	0	40	0.0	-65.23	321.81	2.29	-62.94
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005002927	0	42	0.0	-63.47	320.77	2.11	-61.36
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005002928	0	39	-1.0	-51.96	324.52	2.28	-49.68
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005002928	1	40	0.0	-45.65	325.06	3.45	-42.20
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005002929	0	42	0.0	-68.53	325.75	2.12	-66.41
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250005002930	0	39	0.0	-43.38	304.04	2.67	-40.71
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250005002931	0	40	0.0	-49.80	326.51	3.74	-46.06
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005002932	0	38	0.0	-67.31	313.25	3.03	-64.28
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250005002933	0	39	-1.0	-46.71	326.25	2.10	-44.61
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CCC	REAL250005002933	1	40	0.0	-43.83	328.38	2.41	-41.42
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC	REAL250005002934	0	42	0.0	-54.74	339.47	3.83	-50.91
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250005002935	0	36	-1.0	-52.85	304.98	2.23	-50.62
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250005002936	0	36	-1.0	-51.44	297.33	1.95	-49.49
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250005002937	0	42	0.0	-43.67	331.64	2.77	-40.90
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250005002938	0	42	0.0	-42.96	331.65	2.77	-40.19
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005002939	0	35	-1.0	-43.40	298.73	0.90	-42.50
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](N)CCC	REAL250005002940	0	41	-1.0	-47.12	327.44	2.14	-44.98
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC	REAL250005002940	1	42	0.0	-45.75	328.57	2.44	-43.31
CCCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005002941	0	37	0.0	-64.58	306.39	1.86	-62.72
CN(C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005002942	0	41	0.0	-68.13	333.31	0.40	-67.73
C[NH+](C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005002942	1	42	1.0	-82.49	332.95	1.89	-80.60
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002943	0	37	-1.0	-51.40	307.77	-0.68	-52.08
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002943	1	38	0.0	-57.09	307.19	0.29	-56.80
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002944	0	40	-1.0	-52.10	326.64	0.15	-51.95
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002944	1	41	0.0	-46.23	326.32	1.55	-44.68
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002945	0	38	0.0	-45.25	312.86	0.59	-44.66
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002945	1	39	1.0	-71.94	311.42	1.91	-70.03
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002946	0	41	0.0	-58.42	334.41	1.14	-57.28
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002946	1	42	1.0	-77.33	333.19	2.96	-74.37
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002947	0	41	0.0	-45.68	329.82	0.12	-45.56
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002947	1	42	1.0	-61.66	328.60	1.95	-59.71
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002948	0	37	-1.0	-51.86	308.27	-0.89	-52.75
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002948	1	38	0.0	-59.07	308.04	0.03	-59.04
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002949	0	37	-1.0	-48.54	308.25	-0.71	-49.25
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002949	1	38	0.0	-45.99	307.55	0.77	-45.22
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002950	0	41	0.0	-43.84	334.54	1.44	-42.40
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002950	1	42	1.0	-67.97	333.32	3.28	-64.69
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002951	0	41	0.0	-44.04	328.95	1.43	-42.61
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002951	1	42	1.0	-69.85	328.88	2.36	-67.49
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002952	0	41	0.0	-63.20	329.79	0.44	-62.76
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002952	1	42	1.0	-87.00	329.85	1.05	-85.95
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002953	0	41	0.0	-45.34	329.23	0.40	-44.94
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002953	1	42	1.0	-67.59	328.51	1.96	-65.63
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002954	0	41	0.0	-44.28	329.23	0.40	-43.88
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002954	1	42	1.0	-67.10	328.43	1.30	-65.80
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CN(C)C	REAL250005002955	0	40	-1.0	-48.94	328.72	0.15	-48.79
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C[NH+](C)C	REAL250005002955	1	41	0.0	-56.19	327.70	1.11	-55.08
CN(C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005002956	0	39	0.0	-65.47	322.03	0.42	-65.05
C[NH+](C)CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005002956	1	40	1.0	-91.11	321.37	1.37	-89.74
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250005002957	0	41	-1.0	-49.97	326.35	1.99	-47.98
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005002957	1	42	0.0	-45.17	329.45	2.31	-42.86
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250005002958	0	41	-1.0	-46.99	330.17	2.11	-44.88
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005002958	1	42	0.0	-47.76	329.93	2.61	-45.15
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005002959	0	42	0.0	-43.80	331.66	2.75	-41.05
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005002960	0	40	0.0	-42.03	317.20	3.33	-38.70
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005002961	0	42	0.0	-43.17	331.66	2.75	-40.42
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005002962	0	38	0.0	-49.78	306.85	2.82	-46.96
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005002963	0	39	-1.0	-49.80	323.83	2.10	-47.70
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005002963	1	40	0.0	-46.54	325.11	2.38	-44.16
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005002964	0	40	0.0	-57.48	310.11	2.82	-54.66
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005002965	0	39	0.0	-68.75	309.77	1.77	-66.98
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005002966	0	37	0.0	-50.01	304.21	1.63	-48.38
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005002967	0	39	0.0	-42.43	300.30	1.67	-40.76
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005002968	0	38	0.0	-80.07	309.98	2.08	-77.99
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005002969	0	40	0.0	-46.89	318.85	2.62	-44.27
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250005002970	0	40	0.0	-60.24	321.94	3.31	-56.93
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005002971	0	40	0.0	-63.07	323.18	2.40	-60.67
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005002972	0	40	0.0	-72.06	322.13	2.31	-69.75
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005002973	0	40	0.0	-39.38	312.70	2.37	-37.01
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005002974	0	37	0.0	-57.70	300.93	1.77	-55.93
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005002975	0	38	0.0	-44.30	306.21	3.30	-41.00
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005002976	0	38	0.0	-45.06	303.82	1.58	-43.48
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005002977	0	38	0.0	-41.30	299.60	3.07	-38.23
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005002978	0	37	0.0	-42.92	296.75	2.54	-40.38
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005002979	0	40	0.0	-66.22	315.67	3.12	-63.10
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005002980	0	36	0.0	-66.98	296.09	1.12	-65.86
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005002981	0	40	0.0	-62.33	311.17	2.98	-59.35
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250005002982	0	32	-1.0	-46.40	270.84	-0.02	-46.42
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005002982	1	33	0.0	-47.12	273.77	0.36	-46.76
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250005002983	0	38	-1.0	-47.17	306.32	1.42	-45.75
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005002983	1	39	0.0	-46.76	307.41	1.71	-45.05
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250005002984	0	41	-1.0	-50.10	328.15	2.03	-48.07
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005002984	1	42	0.0	-45.84	331.26	2.36	-43.48
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005002985	0	39	0.0	-72.49	317.59	1.91	-70.58
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250005002986	0	36	-1.0	-49.11	307.25	-3.09	-52.20
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC	REAL250005002987	0	35	-1.0	-49.88	289.50	0.78	-49.10
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250005002987	1	36	0.0	-45.96	292.60	1.11	-44.85
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CON	REAL250005002988	0	30	-1.0	-51.21	263.37	0.73	-50.48
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250005002989	0	33	0.0	-44.38	274.78	1.65	-42.73
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250005002990	0	41	-1.0	-46.80	322.06	2.23	-44.57
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250005002991	0	39	-1.0	-49.14	309.46	2.04	-47.10
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005002991	1	40	0.0	-52.68	313.47	2.24	-50.44
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005002992	0	42	0.0	-74.29	339.09	2.69	-71.60
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005002993	0	33	-1.0	-48.21	278.97	0.91	-47.30
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250005002994	0	36	0.0	-56.71	296.33	2.20	-54.51
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005002995	0	38	0.0	-43.84	306.79	3.18	-40.66
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250005002996	0	39	-1.0	-48.56	313.26	2.43	-46.13
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005002996	1	40	0.0	-48.24	318.20	2.67	-45.57
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005002997	0	36	0.0	-43.80	291.74	1.18	-42.62
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005002998	0	41	-1.0	-47.94	328.35	2.17	-45.77
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005002998	1	42	0.0	-47.81	329.04	2.44	-45.37
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005002999	0	37	0.0	-55.48	296.80	2.35	-53.13
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005003000	0	37	0.0	-66.69	312.00	-1.81	-68.50
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250005003000	1	36	-1.0	-47.23	308.71	-2.22	-49.45
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005003001	0	40	0.0	-43.02	328.11	4.07	-38.95
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005003002	0	40	0.0	-53.43	327.98	3.77	-49.66
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005003003	0	39	0.0	-40.97	313.63	3.02	-37.95
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005003004	0	42	0.0	-53.54	335.18	3.58	-49.96
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005003005	0	37	0.0	-40.87	306.41	3.21	-37.66
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005003006	0	32	-1.0	-49.31	266.07	-0.11	-49.42
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005003006	1	33	0.0	-47.20	272.68	0.25	-46.95
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005003007	0	40	0.0	-41.13	311.26	3.25	-37.88
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250005003008	0	36	0.0	-43.16	291.66	2.17	-40.99
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250005003009	0	38	-1.0	-50.44	302.96	1.35	-49.09
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005003009	1	39	0.0	-45.98	306.01	1.66	-44.32
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005003010	0	37	0.0	-43.99	297.89	2.48	-41.51
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005003011	0	40	0.0	-41.36	315.62	3.37	-37.99
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005003012	0	32	-1.0	-46.40	270.84	-0.02	-46.42
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005003012	1	33	0.0	-47.12	273.77	0.36	-46.76
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250005003013	0	38	-1.0	-46.35	307.59	1.74	-44.61
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005003013	1	39	0.0	-46.72	307.39	1.71	-45.01
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC	REAL250005003014	0	41	-1.0	-46.52	325.66	2.39	-44.13
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250005003014	1	42	0.0	-46.57	326.73	2.68	-43.89
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005003015	0	38	0.0	-71.13	309.50	3.18	-67.95
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005003016	0	40	0.0	-41.53	316.96	3.39	-38.14
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005003017	0	38	0.0	-64.00	307.68	1.95	-62.05
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250005003017	1	37	-1.0	-52.30	304.52	0.58	-51.72
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003018	0	36	0.0	-42.95	296.46	2.51	-40.44
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005003019	0	37	0.0	-67.18	300.91	1.54	-65.64
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003020	0	38	-1.0	-49.98	311.02	1.54	-48.44
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003020	1	39	0.0	-46.51	314.10	1.87	-44.64
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250005003021	0	36	0.0	-43.13	287.19	2.02	-41.11
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003022	0	41	-1.0	-49.83	332.51	2.32	-47.51
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003022	1	42	0.0	-46.45	335.60	2.65	-43.80
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005003023	0	36	0.0	-62.08	287.51	0.88	-61.20
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005003024	0	40	0.0	-56.18	311.83	2.71	-53.47
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005003025	0	36	0.0	-44.36	291.74	1.18	-43.18
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005003026	0	36	0.0	-43.73	291.74	1.18	-42.55
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005003027	0	42	0.0	-41.45	323.93	2.61	-38.84
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005003028	0	36	-1.0	-48.55	293.73	1.42	-47.13
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005003028	1	37	0.0	-50.60	296.70	1.69	-48.91
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250005003029	0	37	-1.0	-48.05	302.68	-0.43	-48.48
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005003030	0	40	0.0	-46.09	316.09	3.11	-42.98
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250005003031	0	37	-1.0	-47.87	303.79	-0.40	-48.27
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005003032	0	37	0.0	-62.94	308.39	0.80	-62.14
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005003033	0	42	0.0	-63.73	330.54	2.32	-61.41
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005003034	0	39	0.0	-66.33	314.06	1.85	-64.48
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005003035	0	39	0.0	-41.74	306.95	1.80	-39.94
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](N)CC	REAL250005003036	0	35	-1.0	-49.84	287.71	0.72	-49.12
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250005003036	1	36	0.0	-45.45	290.80	1.05	-44.40
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005003037	0	40	0.0	-41.78	317.46	2.93	-38.85
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)COC	REAL250005003038	0	36	-1.0	-45.71	304.44	-0.97	-46.68
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005003039	0	42	0.0	-69.45	321.03	2.34	-67.11
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005003040	0	37	0.0	-55.14	294.70	1.88	-53.26
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250005003041	0	37	0.0	-63.15	307.02	0.55	-62.60
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003042	0	35	0.0	-45.07	302.21	3.00	-42.07
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003042	1	34	-1.0	-50.04	299.22	1.62	-48.42
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005003043	0	42	0.0	-42.39	335.74	3.94	-38.45
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250005003044	0	40	0.0	-48.55	317.13	3.31	-45.24
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003045	0	39	0.0	-41.47	308.88	2.86	-38.61
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003046	0	42	0.0	-41.26	330.37	3.62	-37.64
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005003047	0	40	0.0	-39.35	318.86	3.58	-35.77
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005003048	0	40	0.0	-65.10	317.06	3.15	-61.95
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005003049	0	38	0.0	-63.97	307.64	1.94	-62.03
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250005003049	1	37	-1.0	-52.30	304.55	0.58	-51.72
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005003050	0	40	0.0	-46.09	316.56	2.30	-43.79
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250005003051	0	39	-1.0	-46.57	321.78	2.25	-44.32
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005003051	1	40	0.0	-46.17	324.00	2.66	-43.51
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005003052	0	38	0.0	-65.22	303.95	1.83	-63.39
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250005003052	1	37	-1.0	-52.49	300.90	0.47	-52.02
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250005003053	0	39	-1.0	-50.25	317.43	2.09	-48.16
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005003053	1	40	0.0	-47.40	320.47	2.44	-44.96
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250005003054	0	39	0.0	-57.17	309.26	2.75	-54.42
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250005003055	0	39	0.0	-43.99	303.46	2.71	-41.28
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005003056	0	37	0.0	-65.02	300.31	1.51	-63.51
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005003057	0	39	0.0	-63.10	303.81	1.50	-61.60
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250005003058	0	42	0.0	-67.33	339.33	3.79	-63.54
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005003059	0	40	0.0	-44.42	304.32	2.82	-41.60
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250005003060	0	36	-1.0	-49.11	307.25	-3.09	-52.20
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005003061	0	38	0.0	-39.89	303.78	-0.23	-40.12
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005003062	0	36	-1.0	-50.57	301.04	1.52	-49.05
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005003062	1	37	0.0	-48.49	298.68	2.13	-46.36
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005003063	0	39	0.0	-68.27	308.79	1.50	-66.77
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250005003064	0	36	0.0	-43.13	287.19	2.02	-41.11
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250005003065	0	37	0.0	-49.42	305.15	2.96	-46.46
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003066	0	41	-1.0	-46.62	332.66	2.30	-44.32
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003066	1	42	0.0	-45.74	333.76	2.61	-43.13
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250005003067	0	39	-1.0	-46.49	314.32	2.45	-44.04
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005003068	0	40	0.0	-67.48	314.21	2.03	-65.45
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005003069	0	35	0.0	-66.49	291.76	2.25	-64.24
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005003070	0	38	0.0	-66.02	303.27	3.03	-62.99
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003071	0	36	-1.0	-46.43	304.78	1.32	-45.11
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003071	1	37	0.0	-43.74	306.92	1.63	-42.11
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005003072	0	36	-1.0	-52.77	296.77	-2.21	-54.98
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005003073	0	36	-1.0	-52.77	296.77	-2.21	-54.98
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005003074	0	40	0.0	-61.05	315.45	3.10	-57.95
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005003075	0	40	0.0	-41.79	317.48	2.94	-38.85
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005003076	0	40	0.0	-42.73	321.66	2.73	-40.00
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250005003077	0	41	-1.0	-48.07	321.11	2.02	-46.05
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005003077	1	42	0.0	-48.08	321.84	2.30	-45.78
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005003078	0	40	0.0	-67.87	325.03	2.33	-65.54
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005003079	0	40	0.0	-69.57	321.71	2.25	-67.32
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005003080	0	40	0.0	-51.57	318.74	2.32	-49.25
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250005003081	0	42	0.0	-65.36	332.51	2.66	-62.70
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005003082	0	40	0.0	-65.31	322.99	2.56	-62.75
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003083	0	39	0.0	-54.43	318.01	3.05	-51.38
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250005003084	0	37	-1.0	-48.59	302.26	1.91	-46.68
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005003084	1	38	0.0	-50.90	305.49	2.17	-48.73
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005003085	0	36	0.0	-68.02	302.56	1.16	-66.86
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003086	0	40	0.0	-53.98	330.81	3.61	-50.37
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250005003087	0	33	-1.0	-51.08	284.28	1.43	-49.65
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005003088	0	40	0.0	-56.54	310.47	2.05	-54.49
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005003089	0	38	0.0	-69.32	313.20	2.23	-67.09
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250005003090	0	33	-1.0	-52.53	279.47	1.32	-51.21
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250005003091	0	36	-1.0	-51.16	305.82	1.16	-50.00
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250005003092	0	36	-1.0	-45.71	304.44	-0.97	-46.68
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005003093	0	42	0.0	-42.76	326.84	2.49	-40.27
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005003094	0	42	0.0	-42.07	324.34	2.59	-39.48
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250005003095	0	36	-1.0	-52.83	295.27	2.04	-50.79
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250005003096	0	39	0.0	-43.51	310.19	1.99	-41.52
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250005003097	0	39	0.0	-42.81	310.16	1.98	-40.83
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005003098	0	40	0.0	-55.73	317.07	2.11	-53.62
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005003099	0	32	-1.0	-43.18	277.33	0.12	-43.06
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003100	0	38	-1.0	-46.71	311.16	1.52	-45.19
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1CC	REAL250005003100	1	39	0.0	-45.81	312.30	1.82	-43.99
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005003101	0	40	0.0	-48.58	315.93	2.45	-46.13
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005003102	0	34	0.0	-64.21	284.91	1.08	-63.13
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005003103	0	40	0.0	-65.98	315.57	1.89	-64.09
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005003104	0	38	0.0	-76.58	311.93	2.27	-74.31
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005003105	0	38	0.0	-59.00	307.15	2.96	-56.04
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005003106	0	40	0.0	-58.03	318.06	3.03	-55.00
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005003107	0	42	0.0	-71.31	333.51	1.73	-69.58
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005003108	0	40	0.0	-51.93	327.99	1.56	-50.37
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005003109	0	42	0.0	-63.86	328.22	1.50	-62.36
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005003110	0	40	0.0	-60.13	324.73	1.73	-58.40
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005003111	0	40	0.0	-44.51	320.49	2.50	-42.01
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005003112	0	39	0.0	-69.40	319.83	1.08	-68.32
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250005003113	0	35	-1.0	-52.54	294.30	-0.00	-52.54
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005003113	1	36	0.0	-49.00	297.90	0.26	-48.74
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250005003114	0	41	-1.0	-49.45	331.33	1.70	-47.75
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005003114	1	42	0.0	-48.27	331.15	1.67	-46.60
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005003115	0	42	0.0	-75.09	341.33	1.87	-73.22
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003116	0	38	-1.0	-53.04	313.27	0.73	-52.31
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003116	1	39	0.0	-47.38	316.35	1.07	-46.31
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CON	REAL250005003117	0	33	-1.0	-54.07	287.12	0.69	-53.38
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003118	0	36	0.0	-45.71	298.52	1.62	-44.09
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005003119	0	36	-1.0	-51.20	304.23	0.86	-50.34
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003120	0	39	0.0	-58.67	320.08	2.16	-56.51
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003121	0	39	0.0	-45.99	315.49	1.15	-44.84
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005003122	0	40	0.0	-57.54	320.56	2.32	-55.22
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003123	0	42	0.0	-42.28	337.37	2.97	-39.31
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005003124	0	40	0.0	-42.29	330.20	3.17	-39.12
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005003125	0	35	-1.0	-52.33	294.30	-0.01	-52.34
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005003125	1	36	0.0	-48.43	297.52	0.33	-48.10
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003126	0	39	0.0	-44.69	315.40	2.13	-42.56
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250005003127	0	41	-1.0	-52.42	320.90	1.41	-51.01
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005003127	1	42	0.0	-47.44	331.55	1.68	-45.76
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005003128	0	40	0.0	-45.63	321.68	2.45	-43.18
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005003129	0	35	-1.0	-49.37	294.60	-0.07	-49.44
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005003129	1	36	0.0	-48.57	297.51	0.32	-48.25
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250005003130	0	41	-1.0	-52.83	329.41	1.67	-51.16
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005003130	1	42	0.0	-48.25	331.17	1.66	-46.59
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003131	0	39	0.0	-44.25	320.20	2.47	-41.78
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005003132	0	40	0.0	-68.82	324.70	1.50	-67.32
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003133	0	41	-1.0	-49.91	336.71	1.54	-48.37
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003133	1	42	0.0	-48.00	337.85	1.83	-46.17
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003134	0	39	0.0	-44.61	315.41	2.13	-42.48
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005003135	0	39	0.0	-64.19	315.73	0.97	-63.22
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005003136	0	39	0.0	-46.00	315.49	1.15	-44.85
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005003137	0	39	0.0	-45.31	315.49	1.15	-44.16
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005003138	0	39	-1.0	-51.43	320.13	1.34	-50.09
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005003138	1	40	0.0	-53.21	322.08	1.61	-51.60
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003139	0	42	0.0	-68.52	337.81	1.81	-66.71
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005003140	0	42	0.0	-42.82	330.76	1.78	-41.04
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003141	0	38	-1.0	-49.63	315.22	0.76	-48.87
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003141	1	39	0.0	-46.83	316.35	1.07	-45.76
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005003142	0	40	0.0	-56.99	323.10	2.02	-54.97
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003143	0	38	0.0	-46.19	325.95	2.96	-43.23
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003143	1	37	-1.0	-53.05	322.97	1.58	-51.47
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003144	0	42	0.0	-42.91	337.09	2.96	-39.95
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003145	0	42	0.0	-59.30	337.47	2.85	-56.45
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003146	0	42	0.0	-44.05	334.21	2.84	-41.21
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005003147	0	40	0.0	-67.47	324.08	1.46	-66.01
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005003148	0	42	0.0	-65.30	332.02	1.60	-63.70
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005003149	0	39	-1.0	-53.88	324.78	1.48	-52.40
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005003149	1	40	0.0	-46.85	320.44	1.74	-45.11
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005003150	0	42	0.0	-70.91	337.01	1.59	-69.32
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003151	0	39	0.0	-44.62	315.40	2.12	-42.50
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C(C)C)CC1	REAL250005003152	0	40	0.0	-51.79	320.62	2.84	-48.95
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005003153	0	38	0.0	-68.65	315.54	2.21	-66.44
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003154	0	39	-1.0	-52.77	327.52	1.25	-51.52
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003154	1	40	0.0	-45.19	330.66	1.59	-43.60
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003155	0	42	0.0	-56.27	341.76	3.01	-53.26
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250005003156	0	36	-1.0	-55.54	307.33	1.41	-54.13
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250005003157	0	36	-1.0	-55.57	307.32	1.41	-54.16
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003158	0	42	0.0	-45.17	333.94	1.95	-43.22
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003159	0	42	0.0	-44.39	333.95	1.94	-42.45
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005003160	0	35	-1.0	-48.02	300.53	0.07	-47.95
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003161	0	41	-1.0	-49.79	336.72	1.53	-48.26
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1C(C)C	REAL250005003161	1	42	0.0	-47.15	337.84	1.83	-45.32
CC(C)C1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005003162	0	37	0.0	-66.40	308.69	1.05	-65.35
COC1=CC=C(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=C1	REAL250005003163	0	38	0.0	-50.48	326.81	0.01	-50.47
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=C1	REAL250005003164	0	38	0.0	-58.99	323.57	0.11	-58.88
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=C1	REAL250005003165	0	38	0.0	-43.70	320.08	0.98	-42.72
COC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1	REAL250005003166	0	37	0.0	-68.00	318.68	-0.47	-68.47
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)N)C=C1	REAL250005003167	0	33	-1.0	-47.01	293.43	-1.61	-48.62
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250005003167	1	34	0.0	-47.77	296.36	-1.22	-48.99
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003168	0	36	-1.0	-50.72	312.11	-0.81	-51.53
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003168	1	37	0.0	-46.47	315.19	-0.48	-46.95
COC1=CC=C(CS(=O)(=O)[N-]C(=O)CON)C=C1	REAL250005003169	0	31	-1.0	-52.12	285.96	-0.98	-53.10
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003170	0	34	0.0	-45.20	297.37	0.06	-45.14
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1	REAL250005003171	0	34	-1.0	-50.83	302.69	-0.69	-51.52
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003172	0	37	0.0	-57.55	318.92	0.61	-56.94
COC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1	REAL250005003173	0	37	0.0	-44.90	314.33	-0.44	-45.34
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=C1	REAL250005003174	0	38	0.0	-59.77	320.40	0.72	-59.05
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=C1	REAL250005003175	0	38	0.0	-41.73	329.04	1.62	-40.11
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1	REAL250005003176	0	33	-1.0	-50.10	293.14	-1.55	-51.65
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250005003176	1	34	0.0	-48.15	296.75	-1.29	-49.44
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003177	0	37	0.0	-44.06	314.26	0.59	-43.47
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=C1	REAL250005003178	0	38	0.0	-43.79	319.34	0.94	-42.85
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1	REAL250005003179	0	33	-1.0	-50.10	293.14	-1.55	-51.65
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250005003179	1	34	0.0	-47.84	296.36	-1.22	-49.06
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003180	0	37	0.0	-43.74	319.05	0.91	-42.83
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=C1	REAL250005003181	0	38	0.0	-68.02	323.49	-0.06	-68.08
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003182	0	37	0.0	-44.06	314.25	0.58	-43.48
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1	REAL250005003183	0	37	0.0	-63.24	314.58	-0.58	-63.82
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1	REAL250005003184	0	37	0.0	-44.71	314.34	-0.44	-45.15
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1	REAL250005003185	0	37	0.0	-44.90	314.34	-0.44	-45.34
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(N)CCC2)C=C1	REAL250005003186	0	37	-1.0	-52.15	317.59	-0.20	-52.35
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=C1	REAL250005003186	1	38	0.0	-53.34	320.89	0.08	-53.26
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003187	0	36	-1.0	-50.69	312.11	-0.81	-51.50
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003187	1	37	0.0	-46.57	315.20	-0.48	-47.05
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=C1	REAL250005003188	0	38	0.0	-56.81	321.94	0.46	-56.35
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003189	0	36	0.0	-45.76	324.80	1.40	-44.36
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003189	1	35	-1.0	-50.96	321.82	0.03	-50.93
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=C1	REAL250005003190	0	38	0.0	-67.83	323.56	-0.06	-67.89
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C(N)C2CC2)C=C1	REAL250005003191	0	37	-1.0	-47.87	321.17	0.15	-47.72
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=C1	REAL250005003191	1	38	0.0	-49.52	322.74	0.25	-49.27
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003192	0	37	0.0	-44.05	314.25	0.59	-43.46
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2=CC=C(OC)C=C2)CC1	REAL250005003193	0	38	0.0	-51.61	325.52	1.32	-50.29
COC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=C1	REAL250005003194	0	36	0.0	-68.14	314.39	0.67	-67.47
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003195	0	37	-1.0	-50.34	326.37	-0.29	-50.63
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(OC)C=C1	REAL250005003195	1	38	0.0	-46.53	328.43	0.06	-46.47
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)ON)C=C1	REAL250005003196	0	34	-1.0	-52.16	306.87	-0.28	-52.44
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=C1	REAL250005003197	0	34	-1.0	-52.13	306.87	-0.28	-52.41
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=C1	REAL250005003198	0	33	-1.0	-46.30	299.38	-1.47	-47.77
COC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250005003199	0	35	0.0	-65.06	307.53	-0.51	-65.57
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL250005003200	0	38	-1.0	-52.84	314.52	-1.54	-54.38
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL250005003200	1	39	0.0	-49.54	318.11	-1.28	-50.82
CN1CCCC2=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C21	REAL250005003201	0	36	-1.0	-54.21	307.33	-0.85	-55.06
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL250005003202	0	39	0.0	-46.61	318.74	0.07	-46.54
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL250005003203	0	38	-1.0	-52.67	314.51	-1.55	-54.22
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL250005003203	1	39	0.0	-49.60	318.12	-1.28	-50.88
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL250005003204	0	38	-1.0	-52.88	314.80	-1.60	-54.48
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2CCCN(C)C2=C1	REAL250005003204	1	39	0.0	-48.92	318.11	-1.28	-50.20
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003205	0	42	-1.0	-47.25	341.26	-0.72	-47.97
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003205	1	43	0.0	-45.44	342.62	-0.42	-45.86
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003206	0	42	-1.0	-47.28	341.27	-0.72	-48.00
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003206	1	43	0.0	-46.66	341.39	-0.17	-46.83
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003207	0	43	0.0	-42.80	342.79	-0.09	-42.89
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003208	0	41	0.0	-40.90	328.07	0.56	-40.34
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003209	0	43	0.0	-43.29	342.78	-0.09	-43.38
O=C([N-]S(=O)(=O)CCC1CCCO1)C12CC(C1)C[NH2+]2	REAL250005003210	0	39	0.0	-49.32	318.37	0.01	-49.31
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003211	0	40	-1.0	-46.97	336.88	-0.66	-47.63
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003211	1	41	0.0	-46.37	338.01	-0.36	-46.73
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003212	0	41	0.0	-57.12	328.80	0.17	-56.95
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003213	0	40	0.0	-69.40	320.86	-1.07	-70.47
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2CCCO2)CC1	REAL250005003214	0	38	0.0	-49.36	315.31	-1.20	-50.56
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003215	0	40	0.0	-62.39	316.14	-1.32	-63.71
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C1	REAL250005003216	0	39	0.0	-80.34	323.00	-0.64	-80.98
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003217	0	41	0.0	-46.70	329.83	-0.20	-46.90
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C1	REAL250005003218	0	41	0.0	-61.39	333.06	0.50	-60.89
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003219	0	41	0.0	-70.58	333.40	-1.72	-72.30
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCC2CCCO2)CC1	REAL250005003220	0	41	0.0	-61.36	333.81	-0.42	-61.78
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCC2CCCO2)C1	REAL250005003221	0	41	0.0	-66.06	332.05	-0.47	-66.53
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003222	0	41	0.0	-41.34	323.79	-0.46	-41.80
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003223	0	38	0.0	-58.52	312.14	-1.06	-59.58
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005003224	0	39	0.0	-45.60	314.22	0.18	-45.42
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003225	0	39	0.0	-48.61	314.98	-1.35	-49.96
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005003226	0	39	0.0	-41.52	310.77	0.28	-41.24
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CCC[NH2+]1	REAL250005003227	0	38	0.0	-42.59	307.86	-0.26	-42.85
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CC[NH2+]CC1	REAL250005003228	0	41	0.0	-66.69	326.78	0.32	-66.37
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)=C1	REAL250005003229	0	37	-1.0	-56.40	318.97	0.45	-55.95
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C=C1	REAL250005003230	0	37	-1.0	-57.08	318.85	0.46	-56.62
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003231	0	37	0.0	-67.30	307.18	-1.68	-68.98
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CCC[NH2+]C1	REAL250005003232	0	41	0.0	-62.13	326.65	0.29	-61.84
CC(N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003233	0	33	-1.0	-49.77	281.65	-2.75	-52.52
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003233	1	34	0.0	-46.58	284.86	-2.43	-49.01
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003234	0	39	-1.0	-46.88	318.68	-1.05	-47.93
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003234	1	40	0.0	-45.77	319.81	-0.74	-46.51
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003235	0	42	-1.0	-50.27	338.10	-0.50	-50.77
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003235	1	43	0.0	-44.96	342.35	-0.43	-45.39
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003236	0	40	0.0	-72.81	328.69	-0.89	-73.70
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003237	0	37	-1.0	-49.70	318.35	-5.89	-55.59
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003238	0	36	-1.0	-50.33	300.61	-2.02	-52.35
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003238	1	37	0.0	-45.20	303.70	-1.69	-46.89
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003239	0	37	-1.0	-52.04	313.65	0.74	-51.30
NOCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003240	0	31	-1.0	-51.63	274.47	-2.19	-53.82
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003241	0	34	0.0	-43.90	285.87	-1.16	-45.06
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003242	0	42	-1.0	-47.27	333.17	-0.56	-47.83
NC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCCC1	REAL250005003243	0	40	-1.0	-49.61	323.66	-0.82	-50.43
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCCC1	REAL250005003243	1	41	0.0	-51.92	327.58	-0.61	-52.53
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003244	0	43	0.0	-74.87	350.18	-0.11	-74.98
NC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CC1	REAL250005003245	0	34	-1.0	-48.72	291.59	-1.90	-50.62
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003246	0	37	0.0	-56.61	307.43	-0.60	-57.21
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005003247	0	39	0.0	-43.47	317.97	0.42	-43.05
CC(N)(C(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CC1	REAL250005003248	0	40	-1.0	-52.16	326.06	-0.48	-52.64
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CC1	REAL250005003248	1	41	0.0	-49.09	329.68	-0.13	-49.22
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003249	0	37	0.0	-43.58	302.84	-1.65	-45.23
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003250	0	42	-1.0	-51.65	338.03	-0.73	-52.38
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003250	1	43	0.0	-48.15	340.64	-0.32	-48.47
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CC[NH2+]C1	REAL250005003251	0	38	0.0	-56.08	307.88	-0.46	-56.54
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003252	0	38	0.0	-67.27	323.10	-4.62	-71.89
NCC(=O)NCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003252	1	37	-1.0	-47.78	319.80	-5.02	-52.80
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003253	0	41	0.0	-42.40	339.23	1.25	-41.15
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003254	0	41	0.0	-53.16	339.10	0.97	-52.19
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003255	0	40	0.0	-40.58	324.72	0.21	-40.37
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003256	0	43	0.0	-53.27	346.28	0.78	-52.49
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003257	0	38	0.0	-40.52	317.54	0.41	-40.11
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003258	0	33	-1.0	-49.81	281.94	-2.82	-52.63
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003258	1	34	0.0	-47.03	285.25	-2.50	-49.53
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@H]1CCCC[NH2+]1	REAL250005003259	0	41	0.0	-41.72	327.23	0.50	-41.22
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003260	0	37	0.0	-42.86	302.75	-0.62	-43.48
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003261	0	39	-1.0	-47.53	317.81	-1.38	-48.91
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003261	1	40	0.0	-45.77	319.81	-0.74	-46.51
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1CCC[NH2+]1	REAL250005003262	0	38	0.0	-42.82	307.93	-0.23	-43.05
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1CCCC[NH2+]1	REAL250005003263	0	41	0.0	-41.09	327.10	0.61	-40.48
C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003264	0	33	-1.0	-49.70	281.64	-2.76	-52.46
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003264	1	34	0.0	-46.58	284.86	-2.43	-49.01
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003265	0	39	-1.0	-47.43	317.43	-1.39	-48.82
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003265	1	40	0.0	-45.91	318.51	-1.09	-47.00
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003266	0	42	-1.0	-47.02	336.76	-0.40	-47.42
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003266	1	43	0.0	-45.55	337.82	-0.11	-45.66
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005003267	0	39	0.0	-71.79	320.75	0.40	-71.39
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003268	0	41	0.0	-40.28	328.30	0.63	-39.65
O=C([N-]S(=O)(=O)CCC1CCCO1)C1C[NH2+]CCO1	REAL250005003269	0	39	0.0	-65.11	318.84	-0.99	-66.10
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CNCCO1	REAL250005003269	1	38	-1.0	-53.17	315.66	-2.35	-55.52
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003270	0	37	0.0	-42.50	307.56	-0.30	-42.80
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCC2CCCO2)C1	REAL250005003271	0	38	0.0	-66.98	311.98	-1.27	-68.25
CCCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003272	0	39	-1.0	-50.37	322.11	-1.26	-51.63
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003272	1	40	0.0	-45.60	325.20	-0.93	-46.53
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CSCN1	REAL250005003273	0	35	-1.0	-48.91	307.09	-1.63	-50.54
O=C([N-]S(=O)(=O)CCC1CCCO1)C1CSC[NH2+]1	REAL250005003273	1	36	0.0	-41.70	309.63	-0.44	-42.14
COCCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003274	0	40	-1.0	-51.40	334.29	-2.96	-54.36
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003274	1	41	0.0	-47.73	337.37	-2.63	-50.36
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003275	0	37	0.0	-42.93	302.76	-0.62	-43.55
CCCCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003276	0	42	-1.0	-47.08	345.56	-0.44	-47.52
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003276	1	43	0.0	-45.64	346.70	-0.14	-45.78
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003277	0	37	0.0	-62.41	303.08	-1.79	-64.20
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CC[NH2+]C1	REAL250005003278	0	41	0.0	-51.18	327.86	0.11	-51.07
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003279	0	37	0.0	-43.59	302.84	-1.65	-45.24
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003280	0	37	0.0	-44.11	302.84	-1.65	-45.76
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003281	0	43	0.0	-41.25	335.44	-0.25	-41.50
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C=N1	REAL250005003282	0	36	-1.0	-53.74	313.83	-0.46	-54.20
NC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCC1	REAL250005003283	0	37	-1.0	-48.93	307.47	-1.43	-50.36
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCC1	REAL250005003283	1	38	0.0	-51.15	309.42	-1.15	-52.30
O=C([N-]S(=O)(=O)CCC1CCCO1)C1COCCN1	REAL250005003284	0	38	-1.0	-48.49	314.93	-3.20	-51.69
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCC[NH2+]1	REAL250005003285	0	41	0.0	-46.99	327.19	0.31	-46.68
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1COCCN1	REAL250005003286	0	38	-1.0	-48.52	315.00	-3.17	-51.69
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003287	0	38	0.0	-63.64	319.49	-2.12	-65.76
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003288	0	43	0.0	-63.88	341.55	-0.51	-64.39
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003289	0	40	0.0	-66.13	325.16	-0.95	-67.08
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003290	0	40	0.0	-60.52	317.75	-1.39	-61.91
O=C([N-]S(=O)(=O)CCC1CCCO1)C1(F)CC[NH2+]C1	REAL250005003291	0	38	0.0	-56.73	314.00	-0.43	-57.16
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003292	0	36	-1.0	-50.29	300.61	-2.02	-52.31
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003292	1	37	0.0	-45.49	303.70	-1.69	-47.18
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CC1	REAL250005003293	0	41	0.0	-42.14	328.59	0.10	-42.04
COCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003294	0	37	-1.0	-46.10	315.54	-3.77	-49.87
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003295	0	43	0.0	-70.11	332.13	-0.55	-70.66
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C[NH2+]C1	REAL250005003296	0	38	0.0	-55.91	310.44	-0.75	-56.66
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003297	0	38	0.0	-63.81	318.12	-2.38	-66.19
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003298	0	36	0.0	-44.42	313.31	0.19	-44.23
C#CCNCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003298	1	35	-1.0	-50.55	310.32	-1.18	-51.73
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003299	0	43	0.0	-41.77	346.84	1.13	-40.64
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCC1	REAL250005003300	0	41	0.0	-49.49	326.93	0.55	-48.94
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003301	0	40	0.0	-41.27	324.44	0.21	-41.06
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003302	0	43	0.0	-40.84	345.94	0.98	-39.86
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003303	0	41	0.0	-39.30	336.18	0.92	-38.38
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003304	0	41	0.0	-56.81	328.81	0.30	-56.51
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1C[NH2+]CCO1	REAL250005003305	0	39	0.0	-65.11	318.83	-0.98	-66.09
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1CNCCO1	REAL250005003305	1	38	-1.0	-53.19	315.65	-2.34	-55.53
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)=N1	REAL250005003306	0	36	-1.0	-58.18	314.88	-0.57	-58.75
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCC2CCCO2)CCC1	REAL250005003307	0	41	0.0	-45.16	327.65	-0.54	-45.70
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003308	0	40	-1.0	-50.43	331.99	-0.46	-50.89
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003308	1	41	0.0	-44.72	336.81	-0.19	-44.91
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@H]1C[NH2+]CCO1	REAL250005003309	0	39	0.0	-64.39	318.94	-0.95	-65.34
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@H]1CNCCO1	REAL250005003309	1	38	-1.0	-53.15	316.02	-2.32	-55.47
NC(C(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CCC1	REAL250005003310	0	40	-1.0	-47.79	329.92	-0.76	-48.55
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CCC1	REAL250005003310	1	41	0.0	-48.32	325.93	-0.32	-48.64
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003311	0	40	0.0	-57.50	324.82	0.08	-57.42
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003312	0	40	0.0	-41.76	320.00	0.12	-41.64
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C1	REAL250005003313	0	38	0.0	-66.19	311.48	-1.30	-67.49
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003314	0	40	0.0	-63.50	319.37	-1.16	-64.66
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCC2CCCO2)N=C1	REAL250005003315	0	36	-1.0	-59.88	314.74	-1.43	-61.31
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003316	0	43	0.0	-67.69	350.43	0.98	-66.71
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1CSCN1	REAL250005003317	0	35	-1.0	-44.52	305.16	-1.81	-46.33
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@@H]1CSC[NH2+]1	REAL250005003317	1	36	0.0	-41.69	309.63	-0.44	-42.13
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003318	0	41	0.0	-44.93	323.89	0.37	-44.56
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003319	0	37	-1.0	-50.12	318.34	-5.89	-56.01
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003320	0	39	0.0	-41.51	314.90	-3.05	-44.56
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003321	0	41	0.0	-42.05	335.74	-2.53	-44.58
NC(C(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CC1	REAL250005003322	0	37	-1.0	-51.22	312.15	-1.28	-52.50
[NH3+]C(C(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CC1	REAL250005003322	1	38	0.0	-48.63	311.26	-0.96	-49.59
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003323	0	40	0.0	-69.10	324.36	-1.17	-70.27
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003324	0	37	0.0	-42.93	302.76	-0.62	-43.55
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CC1	REAL250005003325	0	38	0.0	-49.87	313.50	0.30	-49.57
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003326	0	42	-1.0	-50.31	343.61	-0.47	-50.78
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003326	1	43	0.0	-45.91	346.70	-0.14	-46.05
NC1=CC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)=CC=N1	REAL250005003327	0	36	-1.0	-52.21	314.21	-0.44	-52.65
CC1(C(N)C(=O)[N-]S(=O)(=O)CCC2CCCO2)CC1	REAL250005003328	0	40	-1.0	-50.49	323.85	-0.35	-50.84
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCC2CCCO2)C1	REAL250005003329	0	41	0.0	-68.53	328.75	-0.65	-69.18
O=C([N-]S(=O)(=O)CCC1CCCO1)C1=CC[NH2+]C1	REAL250005003330	0	36	0.0	-66.90	302.89	-0.54	-67.44
O=C([N-]S(=O)(=O)CCC1CCCO1)C1=CCC[NH2+]C1	REAL250005003331	0	39	0.0	-66.20	318.09	0.35	-65.85
C=CCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003332	0	37	-1.0	-46.63	315.85	-1.48	-48.11
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003332	1	38	0.0	-43.02	318.01	-1.17	-44.19
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003333	0	37	-1.0	-54.61	309.72	-5.20	-59.81
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003334	0	37	-1.0	-54.61	309.72	-5.20	-59.81
O=C([N-]S(=O)(=O)CCC1CCCO1)[C@H]1CCC[NH2+]C1	REAL250005003335	0	41	0.0	-62.17	326.65	0.29	-61.88
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003336	0	38	0.0	-75.73	330.22	-1.10	-76.83
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CC1	REAL250005003337	0	41	0.0	-42.47	332.79	-0.11	-42.58
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCC1CCCO1)C1CC1	REAL250005003338	0	41	0.0	-41.89	332.77	-0.11	-42.00
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003339	0	42	-1.0	-48.69	332.21	-0.79	-49.48
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003339	1	43	0.0	-48.40	333.37	-0.51	-48.91
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003340	0	41	0.0	-68.53	340.44	-2.29	-70.82
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003341	0	41	0.0	-68.00	336.12	-0.48	-68.48
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C1	REAL250005003342	0	41	0.0	-71.40	332.83	-0.56	-71.96
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CCC1	REAL250005003343	0	41	0.0	-55.16	329.86	-0.68	-55.84
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003344	0	43	0.0	-64.92	343.61	-0.14	-65.06
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCC2CCCO2)CC1	REAL250005003345	0	41	0.0	-64.89	334.09	-0.24	-65.13
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003346	0	40	0.0	-54.21	329.11	0.25	-53.96
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003347	0	40	-1.0	-49.49	333.04	-2.79	-52.28
NC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CC=CC1	REAL250005003348	0	38	-1.0	-49.19	316.22	-0.94	-50.13
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CC=CC1	REAL250005003348	1	39	0.0	-50.35	319.65	-0.69	-51.04
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003349	0	37	0.0	-67.30	313.65	-1.64	-68.94
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003350	0	41	0.0	-53.74	341.91	0.81	-52.93
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003351	0	34	-1.0	-53.09	294.44	-1.44	-54.53
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003352	0	41	0.0	-61.42	330.19	-0.77	-62.19
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCC3CCCO3)C[C@@H]12	REAL250005003353	0	39	0.0	-68.47	325.06	-0.57	-69.04
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003354	0	34	-1.0	-51.64	295.37	-1.49	-53.13
NOCCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003355	0	37	-1.0	-51.44	316.92	-1.64	-53.08
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003356	0	37	-1.0	-48.36	315.02	-3.70	-52.06
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003357	0	43	0.0	-41.81	335.03	-0.23	-42.04
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003358	0	43	0.0	-42.55	337.94	-0.34	-42.89
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003359	0	37	-1.0	-53.48	310.83	-0.74	-54.22
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003360	0	40	0.0	-42.69	321.29	-0.85	-43.54
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003361	0	40	0.0	-43.20	321.29	-0.85	-44.05
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003362	0	41	0.0	-55.66	328.31	-0.67	-56.33
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003363	0	33	-1.0	-45.94	287.88	-2.69	-48.63
CCOCC(N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003364	0	40	-1.0	-48.30	336.88	-2.73	-51.03
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003365	0	39	-1.0	-47.04	324.06	-1.22	-48.26
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003365	1	40	0.0	-45.98	325.20	-0.93	-46.91
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003366	0	40	0.0	-70.89	329.53	-1.11	-72.00
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003367	0	41	0.0	-47.62	329.01	-0.24	-47.86
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005003368	0	35	0.0	-64.05	296.04	-1.72	-65.77
CC1(C(=O)[N-]S(=O)(=O)CCC2CCCO2)CC([NH3+])C1	REAL250005003369	0	41	0.0	-67.52	331.25	-0.75	-68.27
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCC3CCCO3)C[C@H]12	REAL250005003370	0	39	0.0	-77.13	323.11	-0.49	-77.62
O=C([N-]S(=O)(=O)CCC1CCCO1)C1C=CC[NH2+]C1	REAL250005003371	0	39	0.0	-59.40	318.27	0.16	-59.24
CC1CC(C(=O)[N-]S(=O)(=O)CCC2CCCO2)C[NH2+]1	REAL250005003372	0	41	0.0	-54.96	328.93	0.24	-54.72
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250005003373	0	44	-1.0	-45.58	346.37	-0.44	-46.02
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005003373	1	45	0.0	-44.00	347.70	-0.16	-44.16
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250005003374	0	44	-1.0	-45.58	346.34	-0.45	-46.03
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005003374	1	45	0.0	-43.86	347.43	-0.17	-44.03
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003375	0	45	0.0	-41.59	347.87	0.18	-41.41
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005003376	0	43	0.0	-40.07	333.40	0.75	-39.32
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003377	0	45	0.0	-41.62	347.87	0.18	-41.44
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005003378	0	41	0.0	-49.41	323.44	0.28	-49.13
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003379	0	42	-1.0	-45.24	341.95	-0.40	-45.64
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003379	1	43	0.0	-45.33	343.08	-0.11	-45.44
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005003380	0	43	0.0	-56.21	329.08	0.35	-55.86
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005003381	0	42	0.0	-67.65	325.95	-0.80	-68.45
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005003382	0	40	0.0	-48.10	320.39	-0.93	-49.03
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005003383	0	42	0.0	-42.12	321.53	-0.78	-42.90
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005003384	0	41	0.0	-79.85	328.07	-0.37	-80.22
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005003385	0	43	0.0	-45.34	334.93	0.06	-45.28
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC(C)(C)COC)C1	REAL250005003386	0	43	0.0	-59.63	338.14	0.77	-58.86
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250005003387	0	43	0.0	-56.72	337.05	-1.50	-58.22
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005003388	0	43	0.0	-58.65	339.04	-0.22	-58.87
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005003389	0	43	0.0	-71.13	337.26	-0.29	-71.42
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005003390	0	43	0.0	-39.62	328.92	-0.21	-39.83
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005003391	0	40	0.0	-56.54	317.17	-0.83	-57.37
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005003392	0	41	0.0	-44.03	318.92	0.39	-43.64
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005003393	0	41	0.0	-47.82	320.03	-1.07	-48.89
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005003394	0	41	0.0	-44.51	317.50	0.30	-44.21
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005003395	0	40	0.0	-41.37	313.63	0.01	-41.36
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005003396	0	43	0.0	-65.76	331.86	0.59	-65.17
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005003397	0	39	0.0	-65.72	312.26	-1.42	-67.14
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005003398	0	43	0.0	-61.27	331.72	0.55	-60.72
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)N	REAL250005003399	0	35	-1.0	-48.29	287.02	-2.56	-50.85
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005003399	1	36	0.0	-45.74	290.32	-2.23	-47.97
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250005003400	0	41	-1.0	-45.67	322.50	-1.12	-46.79
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005003400	1	42	0.0	-44.80	323.98	-0.82	-45.62
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250005003401	0	44	-1.0	-45.55	346.34	-0.42	-45.97
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005003401	1	45	0.0	-45.60	346.47	0.10	-45.50
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005003402	0	42	0.0	-71.40	333.76	-0.63	-72.03
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250005003403	0	39	-1.0	-48.28	323.42	-5.63	-53.91
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003404	0	38	-1.0	-48.61	305.69	-1.77	-50.38
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003404	1	39	0.0	-44.18	308.78	-1.42	-45.60
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CON	REAL250005003405	0	33	-1.0	-50.08	279.54	-1.93	-52.01
C[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003406	0	36	0.0	-42.84	290.95	-0.89	-43.73
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250005003407	0	44	-1.0	-48.98	336.31	-0.32	-49.30
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250005003408	0	42	-1.0	-51.21	328.65	-0.55	-51.76
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005003408	1	43	0.0	-52.33	332.66	-0.35	-52.68
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005003409	0	45	0.0	-73.28	355.26	0.16	-73.12
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005003410	0	36	-1.0	-48.85	296.27	-1.63	-50.48
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003411	0	39	0.0	-55.27	312.50	-0.33	-55.60
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005003412	0	41	0.0	-42.30	322.95	0.65	-41.65
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250005003413	0	42	-1.0	-47.56	332.44	-0.15	-47.71
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005003413	1	43	0.0	-50.01	333.34	0.14	-49.87
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005003414	0	39	0.0	-42.35	307.92	-1.40	-43.75
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003415	0	44	-1.0	-49.72	343.36	-0.42	-50.14
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003415	1	45	0.0	-48.47	345.72	-0.05	-48.52
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005003416	0	40	0.0	-54.53	313.01	-0.20	-54.73
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005003417	0	40	0.0	-65.66	328.17	-4.35	-70.01
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250005003417	1	39	-1.0	-45.97	324.87	-4.75	-50.72
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005003418	0	43	0.0	-41.34	344.31	1.52	-39.82
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005003419	0	43	0.0	-51.96	344.18	1.22	-50.74
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005003420	0	42	0.0	-39.42	329.80	0.47	-38.95
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005003421	0	45	0.0	-52.06	351.35	1.05	-51.01
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005003422	0	40	0.0	-39.37	322.62	0.67	-38.70
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005003423	0	35	-1.0	-48.21	286.73	-2.48	-50.69
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005003423	1	36	0.0	-45.45	289.93	-2.16	-47.61
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005003424	0	43	0.0	-39.96	331.83	0.84	-39.12
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003425	0	39	0.0	-41.77	307.83	-0.37	-42.14
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250005003426	0	41	-1.0	-48.62	321.80	-0.82	-49.44
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005003426	1	42	0.0	-44.79	323.98	-0.82	-45.61
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005003427	0	40	0.0	-41.58	312.95	0.01	-41.57
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005003428	0	43	0.0	-39.96	331.83	0.85	-39.11
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005003429	0	35	-1.0	-48.28	287.02	-2.56	-50.84
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005003429	1	36	0.0	-45.76	290.33	-2.23	-47.99
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250005003430	0	41	-1.0	-48.65	321.83	-0.82	-49.47
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005003430	1	42	0.0	-44.86	323.59	-0.83	-45.69
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003431	0	44	-1.0	-45.33	341.83	-0.13	-45.46
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003431	1	45	0.0	-44.50	342.90	0.14	-44.36
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005003432	0	41	0.0	-70.22	325.56	0.59	-69.63
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005003433	0	43	0.0	-39.05	333.38	0.89	-38.16
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005003434	0	41	0.0	-64.44	323.92	-0.73	-65.17
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250005003434	1	40	-1.0	-51.63	320.74	-2.08	-53.71
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003435	0	39	0.0	-41.32	312.63	-0.04	-41.36
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005003436	0	40	0.0	-65.77	317.07	-1.01	-66.78
CCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003437	0	41	-1.0	-45.37	329.14	-0.96	-46.33
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003437	1	42	0.0	-44.54	330.28	-0.67	-45.21
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250005003438	0	37	-1.0	-43.54	311.43	-1.58	-45.12
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005003438	1	38	0.0	-40.71	314.72	-0.17	-40.88
COCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003439	0	42	-1.0	-49.71	339.36	-2.70	-52.41
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003439	1	43	0.0	-46.76	342.45	-2.37	-49.13
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003440	0	39	0.0	-41.75	307.83	-0.37	-42.12
CCCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003441	0	44	-1.0	-45.35	350.64	-0.19	-45.54
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003441	1	45	0.0	-44.61	351.78	0.11	-44.50
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005003442	0	39	0.0	-61.00	308.16	-1.54	-62.54
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005003443	0	43	0.0	-55.62	332.39	0.30	-55.32
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005003444	0	39	0.0	-42.38	307.92	-1.40	-43.78
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005003445	0	39	0.0	-42.39	307.92	-1.39	-43.78
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005003446	0	45	0.0	-41.25	343.03	-0.08	-41.33
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005003447	0	39	-1.0	-47.45	312.55	-1.16	-48.61
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005003447	1	40	0.0	-51.40	314.50	-0.88	-52.28
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250005003448	0	40	-1.0	-47.44	320.71	-2.88	-50.32
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005003449	0	43	0.0	-47.39	331.86	0.76	-46.63
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250005003450	0	40	-1.0	-47.37	320.71	-2.90	-50.27
COCC(C)(C)CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005003451	0	40	0.0	-61.98	324.56	-1.86	-63.84
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005003452	0	45	0.0	-62.45	346.36	-0.45	-62.90
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005003453	0	42	0.0	-64.69	330.23	-0.68	-65.37
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005003454	0	42	0.0	-40.35	323.12	-0.82	-41.17
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005003455	0	40	0.0	-54.92	319.13	-0.18	-55.10
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003456	0	38	-1.0	-45.22	307.64	-1.73	-46.95
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003456	1	39	0.0	-44.14	308.78	-1.43	-45.57
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005003457	0	43	0.0	-40.30	333.67	0.35	-39.95
COCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003458	0	39	-1.0	-44.48	320.61	-3.51	-47.99
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005003459	0	45	0.0	-68.29	337.20	-0.29	-68.58
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005003460	0	40	0.0	-54.55	315.52	-0.49	-55.04
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250005003461	0	40	0.0	-63.15	323.20	-2.11	-65.26
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003462	0	38	0.0	-43.45	318.38	0.46	-42.99
C#CCNCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003462	1	37	-1.0	-48.89	315.40	-0.91	-49.80
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005003463	0	45	0.0	-40.80	351.91	1.40	-39.40
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)(C)COC)CCC1	REAL250005003464	0	43	0.0	-48.96	330.39	0.83	-48.13
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003465	0	42	0.0	-40.03	329.51	0.47	-39.56
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003466	0	45	0.0	-39.74	351.01	1.23	-38.51
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005003467	0	43	0.0	-38.04	339.50	1.19	-36.85
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005003468	0	43	0.0	-64.09	333.27	0.59	-63.50
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005003469	0	41	0.0	-64.40	323.91	-0.72	-65.12
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250005003469	1	40	-1.0	-51.80	320.73	-2.08	-53.88
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005003470	0	43	0.0	-43.18	331.51	-0.34	-43.52
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250005003471	0	42	-1.0	-48.65	338.75	-0.25	-48.90
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005003471	1	43	0.0	-44.27	340.22	0.13	-44.14
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005003472	0	41	0.0	-64.46	323.92	-0.72	-65.18
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250005003472	1	40	-1.0	-51.79	320.73	-2.09	-53.88
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250005003473	0	42	-1.0	-45.97	333.94	-0.44	-46.41
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005003473	1	43	0.0	-45.20	336.68	-0.08	-45.28
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003474	0	42	0.0	-56.02	329.90	0.34	-55.68
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003475	0	42	0.0	-41.29	326.69	0.33	-40.96
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005003476	0	40	0.0	-65.76	317.14	-1.01	-66.77
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005003477	0	42	0.0	-62.04	324.44	-0.90	-62.94
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003478	0	45	0.0	-66.16	355.50	1.25	-64.91
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250005003479	0	37	-1.0	-46.71	312.35	-1.53	-48.24
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005003479	1	38	0.0	-39.68	314.93	-0.14	-39.82
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005003480	0	43	0.0	-43.48	328.77	0.63	-42.85
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250005003481	0	39	-1.0	-48.25	323.43	-5.62	-53.87
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005003482	0	41	0.0	-40.42	320.13	-2.77	-43.19
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003483	0	43	0.0	-40.45	340.82	-2.27	-42.72
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005003484	0	39	-1.0	-49.24	313.15	-0.82	-50.06
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005003484	1	40	0.0	-44.52	319.47	-0.54	-45.06
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005003485	0	42	0.0	-67.38	329.43	-0.91	-68.29
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003486	0	39	0.0	-41.73	307.84	-0.37	-42.10
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)(C)COC)CC1	REAL250005003487	0	40	0.0	-49.64	320.75	0.12	-49.52
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003488	0	44	-1.0	-45.35	350.64	-0.19	-45.54
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003488	1	45	0.0	-44.60	351.77	0.11	-44.49
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250005003489	0	42	-1.0	-49.49	334.76	-0.70	-50.19
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005003490	0	43	0.0	-66.80	333.50	-0.42	-67.22
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005003491	0	38	0.0	-66.39	307.97	-0.27	-66.66
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005003492	0	41	0.0	-65.92	323.17	0.62	-65.30
C=CCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003493	0	39	-1.0	-45.10	320.96	-1.22	-46.32
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003493	1	40	0.0	-41.95	323.09	-0.90	-42.85
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005003494	0	39	-1.0	-51.22	312.94	-4.74	-55.96
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005003495	0	39	-1.0	-51.22	312.94	-4.74	-55.96
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005003496	0	43	0.0	-61.25	331.72	0.56	-60.69
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005003497	0	40	0.0	-74.47	335.29	-0.84	-75.31
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005003498	0	43	0.0	-40.27	333.67	0.36	-39.91
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005003499	0	43	0.0	-40.36	334.16	0.35	-40.01
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250005003500	0	44	-1.0	-50.01	335.86	-0.65	-50.66
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005003500	1	45	0.0	-48.72	338.16	-0.28	-49.00
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005003501	0	43	0.0	-67.30	345.51	-2.02	-69.32
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005003502	0	43	0.0	-67.07	341.19	-0.20	-67.27
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005003503	0	43	0.0	-69.44	337.88	-0.30	-69.74
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005003504	0	43	0.0	-53.58	333.09	-0.48	-54.06
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003505	0	45	0.0	-63.66	348.68	0.13	-63.53
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005003506	0	43	0.0	-63.92	339.17	0.03	-63.89
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003507	0	42	0.0	-52.96	334.19	0.52	-52.44
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250005003508	0	42	-1.0	-51.35	336.17	-2.59	-53.94
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250005003509	0	40	-1.0	-47.68	321.30	-0.67	-48.35
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005003509	1	41	0.0	-50.75	324.72	-0.42	-51.17
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005003510	0	39	0.0	-66.39	318.73	-1.38	-67.77
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003511	0	43	0.0	-52.47	346.98	1.07	-51.40
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250005003512	0	36	-1.0	-50.12	300.45	-1.23	-51.35
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005003513	0	43	0.0	-60.45	334.62	-0.50	-60.95
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005003514	0	41	0.0	-67.69	329.38	-0.29	-67.98
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250005003515	0	36	-1.0	-50.17	300.45	-1.22	-51.39
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCON	REAL250005003516	0	39	-1.0	-49.91	321.99	-1.38	-51.29
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003517	0	39	-1.0	-46.62	320.10	-3.44	-50.06
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005003518	0	45	0.0	-41.24	343.02	-0.08	-41.32
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005003519	0	45	0.0	-39.90	340.52	0.02	-39.88
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250005003520	0	39	-1.0	-52.21	315.91	-0.48	-52.69
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003521	0	42	0.0	-41.36	326.37	-0.58	-41.94
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003522	0	42	0.0	-41.34	326.37	-0.60	-41.94
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005003523	0	43	0.0	-50.54	334.03	-0.46	-51.00
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005003524	0	35	-1.0	-44.24	292.97	-2.43	-46.67
CCOCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003525	0	42	-1.0	-44.69	342.47	-2.53	-47.22
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003526	0	41	-1.0	-48.74	327.19	-1.00	-49.74
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)COC	REAL250005003526	1	42	0.0	-44.56	330.28	-0.67	-45.23
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250005003527	0	42	0.0	-69.41	334.61	-0.85	-70.26
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005003528	0	43	0.0	-48.80	334.09	0.03	-48.77
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005003529	0	37	0.0	-62.84	301.12	-1.46	-64.30
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005003530	0	43	0.0	-67.26	335.69	-0.50	-67.76
COCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005003531	0	41	0.0	-76.24	328.13	-0.25	-76.49
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005003532	0	41	0.0	-57.91	323.35	0.42	-57.49
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005003533	0	43	0.0	-58.02	334.32	0.51	-57.51
CC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=C2OCCC2=C1	REAL250005003534	0	37	-1.0	-49.27	321.33	-0.30	-49.57
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C2OCCC2=C1	REAL250005003534	1	38	0.0	-46.85	324.25	0.10	-46.75
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C2OCCC2=C1	REAL250005003535	0	38	0.0	-44.22	325.26	1.37	-42.85
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=C2OCCC2=C1	REAL250005003536	0	37	-1.0	-48.95	321.03	-0.21	-49.16
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C2OCCC2=C1	REAL250005003536	1	38	0.0	-47.03	324.25	0.10	-46.93
C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=C2OCCC2=C1	REAL250005003537	0	37	-1.0	-49.10	321.04	-0.22	-49.32
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=C2OCCC2=C1	REAL250005003537	1	38	0.0	-47.28	324.63	0.03	-47.25
COC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)N)C=C1	REAL250005003538	0	36	-1.0	-48.54	314.63	-0.77	-49.31
COC1=CC=C(CCS(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1	REAL250005003538	1	37	0.0	-46.72	318.25	-0.51	-47.23
COC1=CC=C(CCS(=O)(=O)[N-]C(=O)CON)C=C1	REAL250005003539	0	34	-1.0	-50.61	307.47	-0.20	-50.81
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=C(OC)C=C1	REAL250005003540	0	37	0.0	-43.72	318.87	0.84	-42.88
COC1=CC=C(CCS(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1	REAL250005003541	0	37	-1.0	-49.14	324.18	0.09	-49.05
COC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1	REAL250005003542	0	36	-1.0	-45.49	314.93	-0.83	-46.32
COC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1	REAL250005003542	1	37	0.0	-46.37	317.85	-0.44	-46.81
COC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1	REAL250005003543	0	36	-1.0	-48.79	314.94	-0.83	-49.62
COC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1	REAL250005003543	1	37	0.0	-46.71	318.25	-0.51	-47.22
COC1=CC=C(CCS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1	REAL250005003544	0	38	0.0	-63.66	329.04	0.27	-63.39
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250005003545	0	36	-1.0	-50.02	319.00	-1.19	-51.21
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250005003545	1	37	0.0	-50.15	322.31	-0.87	-51.02
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)CON)=C1	REAL250005003546	0	34	-1.0	-55.10	311.52	-0.56	-55.66
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC(COC)=C1	REAL250005003547	0	37	0.0	-47.21	322.93	0.48	-46.73
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250005003548	0	37	-1.0	-51.57	328.25	-0.26	-51.83
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250005003549	0	36	-1.0	-47.80	318.99	-1.19	-48.99
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005003549	1	37	0.0	-48.16	321.92	-0.80	-48.96
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250005003550	0	36	-1.0	-50.92	318.70	-1.12	-52.04
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005003550	1	37	0.0	-48.34	322.31	-0.87	-49.21
COCC1=CC=CC(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005003551	0	38	0.0	-65.53	333.09	-0.09	-65.62
COCC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)N	REAL250005003552	0	36	-1.0	-49.89	309.66	-0.96	-50.85
COCC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005003552	1	37	0.0	-47.78	313.27	-0.70	-48.48
COCC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CON	REAL250005003553	0	34	-1.0	-51.92	302.49	-0.40	-52.32
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1COC	REAL250005003554	0	37	0.0	-44.81	313.88	0.64	-44.17
COCC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005003555	0	37	-1.0	-48.98	319.59	-0.10	-49.08
COCC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005003556	0	36	-1.0	-50.07	309.66	-0.95	-51.02
COCC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005003556	1	37	0.0	-47.73	313.26	-0.70	-48.43
COCC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005003557	0	36	-1.0	-49.95	309.65	-0.96	-50.91
COCC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005003557	1	37	0.0	-47.39	312.82	-0.63	-48.02
COCC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005003558	0	38	0.0	-64.77	324.04	0.08	-64.69
CC1=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CC(C)=C1F	REAL250005003559	0	36	0.0	-63.87	312.87	0.32	-63.55
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)N)=CC(C)=C1F	REAL250005003560	0	32	-1.0	-45.28	287.63	-0.82	-46.10
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=CC(C)=C1F	REAL250005003560	1	33	0.0	-44.34	290.55	-0.43	-44.77
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003561	0	35	-1.0	-45.57	306.29	-0.02	-45.59
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003561	1	36	0.0	-42.94	309.38	0.31	-42.63
CC1=CC(S(=O)(=O)[N-]C(=O)CON)=CC(C)=C1F	REAL250005003562	0	30	-1.0	-46.61	280.16	-0.06	-46.67
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003563	0	33	0.0	-41.51	291.56	0.86	-40.65
CC1=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=CC(C)=C1F	REAL250005003564	0	33	-1.0	-45.44	296.88	0.11	-45.33
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003565	0	36	0.0	-53.52	313.12	1.41	-52.11
CC1=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=CC(C)=C1F	REAL250005003566	0	36	0.0	-41.75	308.53	0.39	-41.36
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=CC(C)=C1F	REAL250005003567	0	32	-1.0	-42.10	287.62	-0.82	-42.92
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=CC(C)=C1F	REAL250005003567	1	33	0.0	-44.30	290.54	-0.43	-44.73
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003568	0	36	0.0	-40.29	308.43	1.37	-38.92
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=CC(C)=C1F	REAL250005003569	0	32	-1.0	-45.29	287.62	-0.82	-46.11
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=CC(C)=C1F	REAL250005003569	1	33	0.0	-44.31	290.55	-0.43	-44.74
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003570	0	36	0.0	-40.05	313.25	1.71	-38.34
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003571	0	36	0.0	-40.35	308.45	1.36	-38.99
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=CC(C)=C1F	REAL250005003572	0	36	0.0	-59.38	308.76	0.22	-59.16
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=CC(C)=C1F	REAL250005003573	0	36	0.0	-41.73	308.53	0.39	-41.34
CC1=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=CC(C)=C1F	REAL250005003574	0	36	0.0	-41.75	308.53	0.39	-41.36
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003575	0	35	-1.0	-45.61	306.29	-0.02	-45.63
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003575	1	36	0.0	-42.96	309.38	0.31	-42.65
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003576	0	35	0.0	-42.04	318.99	2.21	-39.83
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003576	1	34	-1.0	-45.83	316.02	0.83	-45.00
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=C(F)C(C)=C1	REAL250005003577	0	36	0.0	-40.30	308.43	1.36	-38.94
CC1=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=CC(C)=C1F	REAL250005003578	0	35	0.0	-62.48	308.57	1.45	-61.03
CC1=CC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=CC(C)=C1F	REAL250005003579	0	33	-1.0	-46.58	301.05	0.64	-45.94
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=CC(C)=C1F	REAL250005003580	0	33	-1.0	-46.58	301.05	0.63	-45.95
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=CC(C)=C1F	REAL250005003581	0	32	-1.0	-39.30	294.10	-0.68	-39.98
CC1=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=CC(C)=C1F	REAL250005003582	0	34	0.0	-60.91	301.72	0.28	-60.63
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250005003583	0	35	0.0	-46.90	304.84	1.39	-45.51
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250005003584	0	36	0.0	-67.57	307.33	0.37	-67.20
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250005003585	0	34	0.0	-49.24	301.67	0.21	-49.03
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250005003586	0	36	0.0	-60.79	302.04	0.14	-60.65
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250005003587	0	35	0.0	-77.43	309.48	0.74	-76.69
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250005003588	0	34	0.0	-57.18	298.55	0.36	-56.82
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250005003589	0	35	0.0	-43.45	303.83	1.91	-41.54
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250005003590	0	35	0.0	-40.98	298.87	1.53	-39.45
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250005003591	0	34	0.0	-41.54	294.33	1.14	-40.40
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250005003592	0	33	0.0	-65.52	293.65	-0.28	-65.80
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250005003593	0	29	-1.0	-47.60	268.41	-1.42	-49.02
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250005003593	1	30	0.0	-45.61	271.33	-1.04	-46.65
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(N)C(C)C)=C1	REAL250005003594	0	35	-1.0	-45.19	303.89	0.02	-45.17
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)=C1	REAL250005003594	1	36	0.0	-44.32	306.28	0.65	-43.67
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250005003595	0	36	0.0	-70.75	315.15	0.51	-70.24
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003596	0	32	-1.0	-47.85	287.08	-0.62	-48.47
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003596	1	33	0.0	-44.08	290.17	-0.29	-44.37
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CON)=C1	REAL250005003597	0	27	-1.0	-49.01	260.93	-0.67	-49.68
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003598	0	30	0.0	-42.82	272.34	0.25	-42.57
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250005003599	0	30	-1.0	-47.81	277.66	-0.50	-48.31
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003600	0	33	0.0	-55.11	293.89	0.80	-54.31
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250005003601	0	35	0.0	-38.70	303.95	1.86	-36.84
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C1	REAL250005003602	0	33	0.0	-42.70	289.30	-0.22	-42.92
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250005003603	0	34	0.0	-57.13	295.37	0.92	-56.21
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)=C1	REAL250005003604	0	36	0.0	-39.32	311.19	1.62	-37.70
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250005003605	0	34	0.0	-39.29	304.02	1.82	-37.47
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250005003606	0	29	-1.0	-44.30	268.40	-1.42	-45.72
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005003606	1	30	0.0	-45.74	271.33	-1.04	-46.78
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003607	0	33	0.0	-41.68	289.22	0.77	-40.91
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)=C1	REAL250005003608	0	35	-1.0	-47.63	303.19	0.32	-47.31
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)=C1	REAL250005003608	1	36	0.0	-44.97	306.28	0.65	-44.32
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250005003609	0	34	0.0	-42.19	295.52	1.09	-41.10
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250005003610	0	29	-1.0	-47.29	268.12	-1.36	-48.65
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005003610	1	30	0.0	-45.70	271.72	-1.10	-46.80
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)=C1	REAL250005003611	0	35	-1.0	-48.61	301.92	-0.01	-48.62
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)=C1	REAL250005003611	1	36	0.0	-44.31	306.28	0.64	-43.67
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250005003612	0	35	0.0	-69.13	307.26	1.75	-67.38
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003613	0	33	0.0	-41.34	294.02	1.11	-40.23
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250005003614	0	34	0.0	-65.82	298.52	0.13	-65.69
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003615	0	35	-1.0	-47.96	308.58	0.14	-47.82
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003615	1	36	0.0	-44.49	311.67	0.47	-44.02
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003616	0	33	0.0	-41.72	289.23	0.77	-40.95
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250005003617	0	33	0.0	-61.03	289.55	-0.39	-61.42
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250005003618	0	33	0.0	-42.71	289.32	-0.21	-42.92
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250005003619	0	33	0.0	-43.41	289.32	-0.21	-43.62
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250005003620	0	33	-1.0	-46.34	293.94	-0.03	-46.37
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250005003620	1	34	0.0	-48.59	295.89	0.25	-48.34
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250005003621	0	34	0.0	-61.81	305.95	-0.60	-62.41
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])=C1	REAL250005003622	0	36	0.0	-64.24	311.62	0.45	-63.79
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250005003623	0	36	0.0	-41.17	304.57	0.42	-40.75
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003624	0	32	-1.0	-47.77	287.09	-0.62	-48.39
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003624	1	33	0.0	-44.53	290.16	-0.29	-44.82
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003625	0	33	-1.0	-43.89	302.01	-2.37	-46.26
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250005003626	0	34	0.0	-53.71	296.91	0.66	-53.05
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003627	0	34	0.0	-61.50	304.58	-0.86	-62.36
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003628	0	32	0.0	-43.35	299.77	1.60	-41.75
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003628	1	31	-1.0	-47.98	296.79	0.22	-47.76
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003629	0	36	0.0	-40.07	310.91	1.60	-38.47
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003630	0	36	0.0	-56.04	311.29	1.49	-54.55
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003631	0	36	0.0	-40.99	308.08	1.49	-39.50
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250005003632	0	34	0.0	-63.68	297.90	0.10	-63.58
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250005003633	0	36	0.0	-62.12	305.83	0.22	-61.90
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1	REAL250005003634	0	33	-1.0	-48.64	298.62	0.12	-48.52
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250005003634	1	34	0.0	-45.12	300.86	0.59	-44.53
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250005003635	0	36	0.0	-67.31	310.82	0.23	-67.08
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003636	0	33	0.0	-41.76	289.22	0.76	-41.00
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC(C)=CC(F)=C2)CC1	REAL250005003637	0	34	0.0	-46.59	302.13	1.25	-45.34
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250005003638	0	32	0.0	-64.22	289.37	0.85	-63.37
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250005003639	0	35	0.0	-62.95	304.56	1.76	-61.19
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003640	0	33	-1.0	-44.37	302.35	-0.08	-44.45
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003640	1	34	0.0	-41.83	304.48	0.23	-41.60
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1	REAL250005003641	0	33	-1.0	-46.72	296.27	-3.55	-50.27
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1	REAL250005003642	0	33	-1.0	-46.72	296.27	-3.55	-50.27
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003643	0	36	0.0	-52.81	315.58	1.65	-51.16
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=C1	REAL250005003644	0	34	-1.0	-46.52	302.68	0.45	-46.07
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250005003644	1	35	0.0	-48.11	306.00	0.73	-47.38
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250005003645	0	33	0.0	-65.06	300.12	-0.24	-65.30
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1	REAL250005003646	0	30	-1.0	-50.19	280.91	0.08	-50.11
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250005003647	0	35	0.0	-66.51	310.79	0.83	-65.68
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1	REAL250005003648	0	30	-1.0	-48.80	281.84	0.03	-48.77
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)CCCON)=C1	REAL250005003649	0	33	-1.0	-48.92	303.38	-0.24	-49.16
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003650	0	33	-1.0	-45.89	301.49	-2.30	-48.19
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=C1	REAL250005003651	0	33	-1.0	-50.55	297.30	0.77	-49.78
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003652	0	36	0.0	-41.75	307.77	0.59	-41.16
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003653	0	36	0.0	-42.50	307.77	0.59	-41.91
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250005003654	0	29	-1.0	-43.52	274.35	-1.29	-44.81
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003655	0	35	-1.0	-44.68	310.53	0.18	-44.50
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C)=CC(F)=C1	REAL250005003655	1	36	0.0	-45.04	311.66	0.47	-44.57
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005003656	0	31	0.0	-62.73	282.53	-0.32	-63.05
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250005003657	0	35	0.0	-74.77	309.52	0.86	-73.91
CC1=CC(F)=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250005003658	0	35	0.0	-58.01	304.73	1.56	-56.45
CC(N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250005003659	0	38	-1.0	-47.16	306.66	-1.15	-48.31
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250005003659	1	39	0.0	-46.51	309.88	-0.82	-47.33
CN1C=C(S(=O)(=O)[N-]C(=O)CON)C(C(C)(C)C)=N1	REAL250005003660	0	36	-1.0	-49.14	301.41	-0.37	-49.51
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250005003661	0	39	0.0	-43.87	312.81	0.54	-43.33
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250005003662	0	38	-1.0	-47.53	308.22	-1.16	-48.69
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250005003662	1	39	0.0	-46.54	309.75	-0.83	-47.37
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250005003663	0	38	-1.0	-47.24	308.68	-1.06	-48.30
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1C(C)(C)C	REAL250005003663	1	39	0.0	-46.65	311.90	-0.74	-47.39
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003664	0	36	-1.0	-47.36	304.58	-0.54	-47.90
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003664	1	37	0.0	-45.79	304.64	-0.21	-46.00
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003665	0	36	-1.0	-50.84	303.09	-0.57	-51.41
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003665	1	37	0.0	-46.50	304.63	-0.22	-46.72
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003666	0	37	0.0	-45.41	307.49	0.05	-45.36
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005003667	0	35	0.0	-42.95	290.60	0.75	-42.20
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003668	0	37	0.0	-43.79	305.08	0.17	-43.62
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250005003669	0	39	0.0	-74.09	310.43	0.80	-73.29
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250005003670	0	38	0.0	-39.62	307.01	1.54	-38.08
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250005003671	0	36	0.0	-73.96	302.44	0.23	-73.73
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCCC1	REAL250005003672	0	38	0.0	-48.82	306.51	1.36	-47.46
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250005003673	0	36	0.0	-47.49	296.03	0.95	-46.54
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C(N)=N1	REAL250005003674	0	31	-1.0	-53.68	283.55	-0.52	-54.20
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005003675	0	33	0.0	-49.04	281.62	0.19	-48.85
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250005003676	0	36	0.0	-45.81	296.34	0.81	-45.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250005003677	0	39	0.0	-68.03	312.49	1.74	-66.29
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003678	0	34	-1.0	-47.97	301.52	-0.56	-48.53
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003678	1	35	0.0	-48.80	302.66	-0.26	-49.06
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003679	0	40	0.0	-44.78	326.57	0.95	-43.83
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])S1	REAL250005003680	0	32	0.0	-82.14	298.60	-0.09	-82.23
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003681	0	40	0.0	-43.78	326.57	0.95	-42.83
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250005003682	0	38	0.0	-62.31	315.79	1.41	-60.90
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003683	0	35	0.0	-57.79	287.25	0.32	-57.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250005003684	0	36	0.0	-74.85	297.72	1.24	-73.61
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003685	0	34	0.0	-70.92	285.51	-0.92	-71.84
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003686	0	40	0.0	-52.35	315.69	-0.19	-52.54
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC1(C)[NH3+]	REAL250005003687	0	41	0.0	-46.79	313.11	0.53	-46.26
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250005003688	0	38	0.0	-60.42	307.18	0.67	-59.75
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)CCCCC#N	REAL250005003689	0	37	-1.0	-52.30	331.05	0.18	-52.12
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N	REAL250005003689	1	38	0.0	-59.53	332.22	0.48	-59.05
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005003690	0	32	0.0	-51.16	277.62	-0.98	-52.14
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003691	0	34	0.0	-63.96	280.21	-1.15	-65.11
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005003692	0	33	0.0	-79.94	286.31	-0.49	-80.43
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005003693	0	35	0.0	-47.53	292.12	0.01	-47.52
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C(C)[NH3+]	REAL250005003694	0	40	0.0	-48.00	315.44	0.65	-47.35
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250005003695	0	34	-1.0	-49.52	309.59	-0.61	-50.13
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250005003695	1	35	0.0	-54.33	310.72	-0.30	-54.63
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250005003696	0	38	0.0	-70.00	305.95	0.22	-69.78
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250005003697	0	39	0.0	-71.34	319.97	1.73	-69.61
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC[NH2+]1	REAL250005003698	0	38	0.0	-46.67	305.99	1.64	-45.03
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250005003699	0	35	0.0	-60.81	295.35	0.72	-60.09
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250005003700	0	32	0.0	-78.09	290.22	-1.09	-79.18
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250005003700	1	31	-1.0	-53.21	286.76	-1.50	-54.71
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250005003701	0	31	-1.0	-49.32	278.42	-1.04	-50.36
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003702	0	35	0.0	-72.33	297.81	-1.47	-73.80
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005003703	0	35	0.0	-62.34	297.66	-0.22	-62.56
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250005003704	0	36	0.0	-84.04	307.41	0.24	-83.80
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250005003705	0	38	-1.0	-49.32	319.59	0.61	-48.71
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250005003705	1	39	0.0	-50.23	320.39	0.86	-49.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250005003706	0	37	0.0	-82.71	318.86	1.88	-80.83
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003707	0	38	0.0	-59.46	312.69	1.24	-58.22
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005003708	0	35	0.0	-72.64	295.51	-0.26	-72.90
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250005003709	0	35	0.0	-65.49	295.81	0.49	-65.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250005003710	0	36	0.0	-50.44	297.89	-2.24	-52.68
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003711	0	37	-1.0	-46.64	320.98	-1.87	-48.51
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005003712	0	35	0.0	-39.24	286.10	-0.22	-39.46
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005003713	0	38	0.0	-70.39	310.68	0.14	-70.25
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250005003714	0	38	0.0	-49.75	298.81	0.25	-49.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250005003715	0	38	0.0	-60.32	304.16	-0.04	-60.36
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCCC[C@H]1[NH3+]	REAL250005003716	0	41	0.0	-48.73	316.88	0.67	-48.06
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250005003717	0	38	0.0	-69.90	310.38	0.30	-69.60
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC[NH2+]1	REAL250005003718	0	38	0.0	-65.09	311.07	1.21	-63.88
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005003719	0	32	0.0	-60.67	276.76	-0.93	-61.60
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250005003720	0	37	0.0	-60.82	302.05	1.25	-59.57
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250005003721	0	39	0.0	-38.70	322.33	2.12	-36.58
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250005003722	0	39	0.0	-50.12	315.26	1.12	-49.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250005003723	0	36	0.0	-60.90	296.81	-0.74	-61.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005003724	0	33	0.0	-44.67	279.65	0.72	-43.95
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250005003725	0	39	0.0	-72.74	323.89	1.89	-70.85
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250005003726	0	37	0.0	-64.15	305.16	-0.90	-65.05
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005003727	0	33	0.0	-48.60	278.26	-1.04	-49.64
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003728	0	31	-1.0	-46.77	297.22	-0.83	-47.60
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)OC(C[NH3+])=C1	REAL250005003729	0	35	0.0	-81.87	308.83	-0.44	-82.31
CC1=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)OC(CN)=C1	REAL250005003729	1	34	-1.0	-57.51	306.72	-0.91	-58.42
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=NN1C	REAL250005003730	0	35	0.0	-48.90	303.09	-1.01	-49.91
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250005003731	0	38	0.0	-55.06	324.10	1.98	-53.08
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250005003732	0	39	0.0	-59.57	320.51	1.84	-57.73
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250005003733	0	30	-1.0	-57.26	278.38	-5.05	-62.31
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250005003733	1	31	0.0	-59.72	281.86	-4.65	-64.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250005003734	0	32	0.0	-61.87	286.81	-0.74	-62.61
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250005003735	0	39	0.0	-60.47	313.16	1.37	-59.10
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003736	0	39	0.0	-53.97	324.81	1.77	-52.20
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[C@H]1[NH3+]	REAL250005003737	0	41	0.0	-71.45	320.13	1.00	-70.45
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005003738	0	33	0.0	-43.54	274.04	0.45	-43.09
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003739	0	38	0.0	-56.10	310.59	1.12	-54.98
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005003740	0	36	0.0	-36.40	287.59	1.72	-34.68
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005003741	0	36	0.0	-60.92	290.14	0.63	-60.29
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250005003742	0	36	0.0	-48.13	296.92	1.29	-46.84
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005003743	0	32	0.0	-43.46	271.15	-0.09	-43.55
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005003744	0	35	0.0	-68.13	291.44	0.42	-67.71
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250005003745	0	31	-1.0	-55.78	282.29	0.63	-55.15
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250005003746	0	31	-1.0	-55.89	281.14	0.68	-55.21
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250005003747	0	35	0.0	-87.32	306.98	0.83	-86.49
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005003748	0	35	0.0	-60.89	289.97	0.48	-60.41
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003749	0	33	-1.0	-52.03	280.10	-1.30	-53.33
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003749	1	34	0.0	-47.88	284.46	-0.65	-48.53
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003750	0	36	-1.0	-51.85	304.38	-0.63	-52.48
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003750	1	37	0.0	-49.37	306.04	-0.07	-49.44
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005003751	0	34	0.0	-74.08	293.34	-0.78	-74.86
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250005003752	0	31	-1.0	-52.42	280.52	-5.76	-58.18
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250005003753	0	31	-1.0	-51.75	276.46	1.02	-50.73
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003754	0	40	0.0	-44.94	318.55	1.56	-43.38
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250005003755	0	34	-1.0	-51.44	300.89	0.44	-51.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250005003756	0	40	0.0	-78.11	336.33	0.78	-77.33
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250005003757	0	36	-1.0	-47.19	296.51	-0.40	-47.59
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250005003758	0	34	-1.0	-48.60	285.96	-0.60	-49.20
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005003758	1	35	0.0	-50.25	289.88	-0.39	-50.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250005003759	0	35	0.0	-79.09	308.01	0.79	-78.30
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005003760	0	37	0.0	-75.89	314.83	0.00	-75.89
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C=C1N	REAL250005003761	0	34	-1.0	-55.79	299.02	1.43	-54.36
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=CC=C1N	REAL250005003762	0	34	-1.0	-58.43	301.34	1.33	-57.10
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1	REAL250005003763	0	34	-1.0	-52.16	304.66	1.21	-50.95
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1	REAL250005003764	0	34	-1.0	-53.34	306.02	1.13	-52.21
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250005003765	0	38	0.0	-65.40	307.74	1.22	-64.18
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005003766	0	33	0.0	-40.81	280.48	0.62	-40.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250005003767	0	34	-1.0	-48.20	289.65	-0.20	-48.40
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005003767	1	35	0.0	-49.30	294.34	-0.04	-49.34
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003768	0	36	-1.0	-52.59	302.67	-0.63	-53.22
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003768	1	37	0.0	-48.92	305.02	-0.25	-49.17
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005003769	0	32	0.0	-57.51	272.61	-0.34	-57.85
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]CC2	REAL250005003770	0	39	0.0	-68.14	316.89	1.86	-66.28
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005003771	0	32	0.0	-68.65	287.75	-4.50	-73.15
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250005003771	1	31	-1.0	-48.79	284.45	-4.91	-53.70
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250005003772	0	37	0.0	-64.80	302.47	-1.57	-66.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005003773	0	35	0.0	-43.16	301.53	1.49	-41.67
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250005003774	0	38	0.0	-62.39	305.53	-0.09	-62.48
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005003775	0	35	0.0	-53.51	301.39	1.19	-52.32
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1	REAL250005003776	0	34	-1.0	-47.42	302.46	1.65	-45.77
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003777	0	34	0.0	-42.52	289.37	0.33	-42.19
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003778	0	37	0.0	-55.00	310.93	0.89	-54.11
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005003779	0	32	0.0	-41.47	280.85	0.60	-40.87
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005003780	0	35	0.0	-41.78	289.04	0.79	-40.99
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003781	0	34	-1.0	-51.21	308.65	-0.62	-51.83
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003781	1	35	0.0	-50.51	311.75	-0.28	-50.79
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003782	0	33	-1.0	-50.95	279.17	-1.21	-52.16
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003782	1	34	0.0	-47.17	283.12	-0.58	-47.75
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005003783	0	32	0.0	-45.07	272.30	-0.12	-45.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1	REAL250005003784	0	34	-1.0	-49.03	300.90	0.45	-48.58
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005003785	0	35	0.0	-42.11	290.09	0.76	-41.35
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003786	0	34	-1.0	-48.32	310.58	-0.58	-48.90
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003786	1	35	0.0	-50.22	310.73	-0.25	-50.47
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003787	0	33	-1.0	-50.46	277.75	-1.18	-51.64
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003787	1	34	0.0	-46.84	281.82	-0.91	-47.75
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003788	0	36	-1.0	-49.63	297.01	-0.23	-49.86
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003788	1	37	0.0	-46.55	301.14	0.05	-46.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005003789	0	33	0.0	-72.05	283.99	0.55	-71.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005003790	0	35	0.0	-41.41	291.61	0.82	-40.59
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]C1	REAL250005003791	0	41	0.0	-70.24	331.53	1.84	-68.40
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005003792	0	33	0.0	-64.80	282.12	-0.66	-65.46
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250005003792	1	32	-1.0	-52.65	279.00	-2.06	-54.71
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005003793	0	32	0.0	-68.41	275.34	-1.09	-69.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]CC1	REAL250005003794	0	41	0.0	-72.68	330.18	1.93	-70.75
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003795	0	33	-1.0	-48.13	288.71	-1.12	-49.25
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003795	1	34	0.0	-48.01	289.85	-0.82	-48.83
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250005003796	0	29	-1.0	-48.56	270.42	-1.45	-50.01
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005003796	1	30	0.0	-42.53	272.94	-0.25	-42.78
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003797	0	34	-1.0	-52.31	298.93	-2.85	-55.16
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003797	1	35	0.0	-50.19	302.02	-2.52	-52.71
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003798	0	36	-1.0	-51.27	308.26	-0.37	-51.64
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003798	1	37	0.0	-47.96	311.34	-0.04	-48.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1	REAL250005003799	0	34	-1.0	-49.00	300.88	0.43	-48.57
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250005003800	0	38	0.0	-67.31	306.72	1.26	-66.05
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250005003801	0	38	0.0	-55.27	303.81	0.91	-54.36
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250005003802	0	38	0.0	-46.85	302.76	1.16	-45.69
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005003803	0	35	0.0	-56.04	290.26	0.23	-55.81
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC[NH2+]C1	REAL250005003804	0	38	0.0	-52.95	305.21	1.48	-51.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C(N)=C1	REAL250005003805	0	31	-1.0	-49.37	286.69	0.76	-48.61
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250005003806	0	38	0.0	-78.94	310.66	0.17	-78.77
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250005003807	0	38	0.0	-60.98	304.16	-0.02	-61.00
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003808	0	37	0.0	-45.10	302.59	-0.20	-45.30
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250005003809	0	30	-1.0	-53.15	277.15	-0.30	-53.45
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005003810	0	31	-1.0	-48.20	269.78	-1.20	-49.40
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005003810	1	32	0.0	-50.53	272.70	-0.94	-51.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250005003811	0	32	-1.0	-48.13	277.22	-2.99	-51.12
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250005003811	1	33	0.0	-41.66	280.20	-1.59	-43.25
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005003812	0	35	0.0	-47.08	291.86	0.43	-46.65
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250005003813	0	36	0.0	-41.79	298.09	-0.85	-42.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250005003813	1	35	-1.0	-52.20	298.55	-2.02	-54.22
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250005003814	0	32	-1.0	-48.60	278.24	-3.02	-51.62
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250005003814	1	33	0.0	-41.71	280.20	-1.59	-43.30
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250005003815	0	27	-1.0	-52.71	267.56	-1.18	-53.89
CN1C=CC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005003816	0	32	0.0	-64.87	284.14	-1.89	-66.76
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005003817	0	37	0.0	-65.36	306.20	-0.40	-65.76
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CNCC(F)(F)F	REAL250005003818	0	30	-1.0	-49.88	287.97	-1.09	-50.97
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003819	0	34	0.0	-67.20	289.80	-0.84	-68.04
C=CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC[NH2+]1	REAL250005003820	0	39	0.0	-45.81	320.29	2.01	-43.80
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250005003821	0	38	0.0	-40.88	301.75	1.26	-39.62
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005003822	0	34	0.0	-43.77	282.77	-0.89	-44.66
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O	REAL250005003823	0	32	-1.0	-57.94	290.92	-0.81	-58.75
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250005003824	0	32	0.0	-81.39	290.94	-1.12	-82.51
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250005003824	1	31	-1.0	-55.66	287.48	-1.54	-57.20
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250005003825	0	36	0.0	-47.26	298.05	0.61	-46.65
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005003826	0	32	0.0	-58.16	276.98	-0.19	-58.35
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250005003827	0	37	0.0	-62.65	303.01	-1.90	-64.55
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005003828	0	35	0.0	-44.06	293.27	0.23	-43.83
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(F)C=C1N	REAL250005003829	0	31	-1.0	-46.11	282.32	1.08	-45.03
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003830	0	31	-1.0	-49.15	279.67	-3.59	-52.74
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250005003831	0	36	0.0	-61.68	301.01	0.90	-60.78
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250005003832	0	30	-1.0	-49.93	277.55	-1.66	-51.59
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005003833	0	37	0.0	-71.75	296.79	-0.36	-72.11
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250005003834	0	36	0.0	-66.88	300.18	1.20	-65.68
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005003835	0	32	0.0	-56.85	273.71	-0.56	-57.41
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003836	0	32	0.0	-63.73	281.42	-2.08	-65.81
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003837	0	30	0.0	-46.45	277.95	0.31	-46.14
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003837	1	29	-1.0	-51.00	274.97	-1.07	-52.07
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH2+]C2CC2)CCC1	REAL250005003838	0	39	0.0	-48.67	324.54	2.11	-46.56
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1	REAL250005003839	0	33	0.0	-69.69	297.32	-1.97	-71.66
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1	REAL250005003839	1	32	-1.0	-46.60	293.86	-2.36	-48.96
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250005003840	0	31	-1.0	-48.72	282.47	-0.44	-49.16
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250005003841	0	31	-1.0	-59.74	284.64	-0.92	-60.66
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003842	0	34	-1.0	-54.32	297.27	1.35	-52.97
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C	REAL250005003843	0	39	0.0	-63.10	323.22	-0.63	-63.73
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003844	0	39	-1.0	-51.92	322.34	-0.00	-51.92
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003844	1	40	0.0	-49.71	324.05	0.58	-49.13
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003845	0	37	0.0	-43.84	311.49	1.25	-42.59
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC1	REAL250005003846	0	35	0.0	-47.98	287.61	0.80	-47.18
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003847	0	34	0.0	-43.14	289.08	0.31	-42.83
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003848	0	37	0.0	-42.76	310.58	1.07	-41.69
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003849	0	35	0.0	-41.05	299.10	1.02	-40.03
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250005003850	0	36	0.0	-70.43	301.00	-0.13	-70.56
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003851	0	38	0.0	-44.87	299.18	1.34	-43.53
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=N1	REAL250005003852	0	34	0.0	-87.51	307.56	-2.84	-90.35
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005003853	0	35	0.0	-65.71	290.50	0.57	-65.14
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005003854	0	33	0.0	-64.87	282.14	-0.69	-65.56
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250005003854	1	32	-1.0	-52.45	278.98	-2.06	-54.51
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250005003855	0	30	-1.0	-58.16	278.19	-0.40	-58.56
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005003856	0	35	0.0	-45.05	288.72	-0.33	-45.38
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250005003857	0	36	0.0	-47.40	296.14	-1.04	-48.44
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250005003857	1	35	-1.0	-48.00	292.04	-2.37	-50.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250005003858	0	34	-1.0	-48.07	299.36	-0.40	-48.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005003858	1	35	0.0	-47.69	299.81	-0.04	-47.73
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250005003859	0	38	0.0	-67.02	312.91	1.31	-65.71
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250005003860	0	29	-1.0	-55.61	271.88	-2.21	-57.82
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003861	0	37	-1.0	-47.89	323.02	0.23	-47.66
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003861	1	38	0.0	-47.71	324.16	0.52	-47.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005003862	0	33	0.0	-63.67	282.15	-0.70	-64.37
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250005003862	1	32	-1.0	-53.14	278.92	-2.02	-55.16
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250005003863	0	40	0.0	-43.58	316.00	0.29	-43.29
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250005003864	0	38	0.0	-53.24	303.32	0.93	-52.31
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250005003865	0	34	-1.0	-46.93	291.14	-0.51	-47.44
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005003865	1	35	0.0	-48.63	296.28	-0.26	-48.89
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003866	0	34	0.0	-59.17	289.47	0.19	-58.98
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250005003867	0	34	-1.0	-51.68	302.68	1.24	-50.44
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003868	0	34	0.0	-44.45	286.21	0.18	-44.27
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005003869	0	32	0.0	-67.21	274.73	-1.11	-68.32
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250005003870	0	38	0.0	-48.12	301.80	1.33	-46.79
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005003871	0	34	0.0	-65.30	284.02	-1.06	-66.36
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250005003872	0	30	-1.0	-59.73	278.05	-1.26	-60.99
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250005003873	0	35	0.0	-45.88	298.44	0.95	-44.93
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250005003874	0	38	0.0	-71.11	301.33	0.96	-70.15
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250005003875	0	38	0.0	-42.53	311.38	1.29	-41.24
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250005003876	0	38	0.0	-57.48	301.04	1.05	-56.43
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250005003877	0	34	0.0	-69.70	302.32	-1.02	-70.72
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250005003877	1	33	-1.0	-49.74	298.85	-1.42	-51.16
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003878	0	37	0.0	-68.91	315.07	1.09	-67.82
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250005003879	0	33	-1.0	-58.29	298.16	-0.40	-58.69
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=C1	REAL250005003880	0	34	-1.0	-55.86	302.19	1.55	-54.31
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003881	0	39	-1.0	-51.51	325.83	0.15	-51.36
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003881	1	40	0.0	-48.17	328.91	0.48	-47.69
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250005003882	0	38	0.0	-59.54	306.78	0.03	-59.51
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CCC1[NH2+]C2	REAL250005003883	0	39	0.0	-42.24	308.10	1.58	-40.66
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250005003884	0	40	0.0	-43.39	314.66	0.36	-43.03
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC(C)(C)C[NH2+]1	REAL250005003885	0	41	0.0	-41.67	330.59	1.83	-39.84
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250005003886	0	29	-1.0	-43.95	267.50	-1.60	-45.55
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005003886	1	30	0.0	-41.08	271.08	-0.26	-41.34
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003887	0	35	0.0	-45.20	287.02	0.57	-44.63
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250005003888	0	31	-1.0	-49.08	280.63	-5.66	-54.74
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250005003889	0	37	-1.0	-49.15	306.59	0.04	-49.11
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250005003889	1	38	0.0	-50.68	310.76	0.24	-50.44
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1(C)C	REAL250005003890	0	40	-1.0	-53.03	318.96	0.63	-52.40
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1(C)C	REAL250005003890	1	41	0.0	-49.66	318.72	0.97	-48.69
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1NOC2CCCC21	REAL250005003891	0	36	-1.0	-47.22	301.74	-0.10	-47.32
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250005003892	0	35	-1.0	-50.41	298.33	-2.39	-52.80
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250005003892	1	36	0.0	-54.31	295.02	-1.90	-56.21
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003893	0	40	0.0	-44.93	320.62	0.43	-44.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC[C@@H]1CCCC[NH2+]1	REAL250005003894	0	41	0.0	-59.92	330.24	2.18	-57.74
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003895	0	33	-1.0	-48.20	296.96	-1.80	-50.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CCCC1	REAL250005003896	0	41	0.0	-65.18	328.76	1.04	-64.14
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005003897	0	33	0.0	-39.61	277.18	-2.82	-42.43
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250005003898	0	33	-1.0	-52.02	278.17	-1.54	-53.56
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250005003898	1	34	0.0	-60.21	289.99	-1.18	-61.39
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003899	0	35	0.0	-42.37	298.03	-2.27	-44.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250005003900	0	36	0.0	-58.93	297.82	1.29	-57.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005003901	0	31	-1.0	-47.37	275.73	-1.06	-48.43
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005003901	1	32	0.0	-46.21	276.68	-0.59	-46.80
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003902	0	37	-1.0	-52.31	302.97	-0.13	-52.44
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003902	1	38	0.0	-52.16	305.39	0.31	-51.85
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003903	0	38	0.0	-61.37	307.78	0.61	-60.76
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])N=NN1C	REAL250005003904	0	34	0.0	-45.51	298.83	-2.56	-48.07
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(CN)N=NN1C	REAL250005003904	1	33	-1.0	-43.67	295.37	-2.96	-46.63
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCC1(C)C	REAL250005003905	0	41	0.0	-63.37	316.46	1.27	-62.10
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250005003906	0	34	0.0	-77.49	302.00	-0.99	-78.48
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F	REAL250005003907	0	30	-1.0	-46.19	281.18	-1.43	-47.62
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCCC[NH2+]1	REAL250005003908	0	41	0.0	-60.13	330.20	2.19	-57.94
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC(C)(C)C1	REAL250005003909	0	40	-1.0	-47.42	318.38	0.39	-47.03
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)(C)C1	REAL250005003909	1	41	0.0	-51.71	327.71	0.71	-51.00
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)OC2	REAL250005003910	0	37	0.0	-75.10	314.57	-1.79	-76.89
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250005003911	0	35	-1.0	-53.46	302.81	-2.27	-55.73
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1C[NH3+]	REAL250005003912	0	41	0.0	-60.52	316.84	0.73	-59.79
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC(C[NH3+])C1CCC1	REAL250005003913	0	41	0.0	-58.16	327.92	1.18	-56.98
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250005003914	0	36	0.0	-74.84	302.79	-1.02	-75.86
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003915	0	34	0.0	-70.58	289.01	-1.06	-71.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CCC2	REAL250005003916	0	39	0.0	-63.30	315.81	1.28	-62.02
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250005003917	0	38	0.0	-61.16	314.37	1.55	-59.61
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CC1	REAL250005003918	0	32	0.0	-48.76	276.80	0.47	-48.29
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003919	0	36	-1.0	-50.10	306.92	-0.30	-50.40
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003919	1	37	0.0	-46.29	308.99	0.07	-46.22
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250005003920	0	30	-1.0	-51.02	276.50	-0.23	-51.25
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC[C@]1(C)CCC[NH2+]1	REAL250005003921	0	41	0.0	-58.43	328.39	1.83	-56.60
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250005003922	0	35	-1.0	-51.02	295.76	-4.02	-55.04
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250005003922	1	36	0.0	-49.14	298.99	-3.74	-52.88
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCC(C)(C)C[NH2+]1	REAL250005003923	0	41	0.0	-40.58	324.37	1.86	-38.72
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250005003924	0	34	-1.0	-50.37	287.16	-0.18	-50.55
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250005003925	0	34	0.0	-44.62	287.45	-1.61	-46.23
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250005003925	1	33	-1.0	-49.95	284.96	-2.87	-52.82
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005003926	0	35	0.0	-69.54	292.54	-0.45	-69.99
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005003927	0	30	0.0	-66.23	266.22	-0.39	-66.62
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)CN1C=NC=N1	REAL250005003928	0	33	-1.0	-46.72	300.60	0.03	-46.69
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005003929	0	33	0.0	-65.02	280.37	0.58	-64.44
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003930	0	31	-1.0	-50.91	279.52	-1.40	-52.31
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003930	1	32	0.0	-45.24	282.66	-1.07	-46.31
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003931	0	31	-1.0	-52.61	270.15	-4.79	-57.40
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1CC2[NH3+]	REAL250005003932	0	39	0.0	-67.33	308.22	0.44	-66.89
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003933	0	31	-1.0	-52.61	270.15	-4.79	-57.40
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005003934	0	35	0.0	-61.98	289.95	0.49	-61.49
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CS1	REAL250005003935	0	32	0.0	-49.14	292.99	-0.21	-49.35
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250005003936	0	36	0.0	-70.25	306.53	0.30	-69.95
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250005003937	0	39	0.0	-62.64	321.79	1.69	-60.95
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH2+]1)CCC2	REAL250005003938	0	39	0.0	-45.40	307.45	1.38	-44.02
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250005003939	0	32	0.0	-54.35	286.32	-1.14	-55.49
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250005003939	1	31	-1.0	-51.28	283.88	-1.60	-52.88
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250005003940	0	39	0.0	-42.85	315.57	1.67	-41.18
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250005003941	0	38	0.0	-47.89	304.61	1.04	-46.85
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[C@@H]([NH3+])CC1	REAL250005003942	0	41	0.0	-74.14	321.89	1.04	-73.10
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CC2(CC2)C[NH2+]1	REAL250005003943	0	39	0.0	-40.36	322.38	2.09	-38.27
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003944	0	32	-1.0	-48.23	288.74	0.78	-47.45
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250005003945	0	35	-1.0	-50.06	299.41	-1.85	-51.91
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003946	0	38	0.0	-45.89	300.24	1.31	-44.58
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C1	REAL250005003947	0	38	0.0	-62.20	310.80	1.08	-61.12
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005003948	0	32	0.0	-76.91	294.87	-0.99	-77.90
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005003949	0	35	0.0	-43.78	291.90	0.31	-43.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005003950	0	35	0.0	-43.15	296.08	0.11	-43.04
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250005003951	0	35	0.0	-43.42	297.11	0.95	-42.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]C1(C)C	REAL250005003952	0	41	0.0	-62.29	325.42	1.49	-60.80
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C[NH2+]1	REAL250005003953	0	38	0.0	-48.92	304.78	1.17	-47.75
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250005003954	0	32	0.0	-53.01	285.71	-1.25	-54.26
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)[NH2+]C1	REAL250005003955	0	38	0.0	-42.03	311.38	1.27	-40.76
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003956	0	34	0.0	-53.57	302.19	-1.25	-54.82
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003956	1	33	-1.0	-48.63	298.72	-1.58	-50.21
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003957	0	36	-1.0	-53.13	295.69	-0.75	-53.88
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003957	1	37	0.0	-49.03	297.74	-0.41	-49.44
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(CCC2)C[NH2+]1	REAL250005003958	0	39	0.0	-42.98	318.06	1.69	-41.29
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250005003959	0	35	0.0	-49.23	294.12	0.35	-48.88
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN2C)[NH2+]C1	REAL250005003960	0	38	0.0	-47.53	303.86	1.08	-46.45
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005003961	0	35	0.0	-69.75	305.09	-2.18	-71.93
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250005003962	0	36	0.0	-44.71	299.99	1.33	-43.38
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H](C[NH3+])CC1	REAL250005003963	0	41	0.0	-82.95	328.93	0.92	-82.03
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCCCC1	REAL250005003964	0	40	-1.0	-48.89	311.17	1.14	-47.75
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCCCC1	REAL250005003964	1	41	0.0	-49.43	305.59	0.94	-48.49
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250005003965	0	39	0.0	-46.00	309.94	1.44	-44.56
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250005003966	0	31	-1.0	-56.58	286.82	-1.43	-58.01
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250005003967	0	36	0.0	-68.83	306.35	0.25	-68.58
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005003968	0	35	0.0	-68.90	300.78	-0.35	-69.25
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250005003969	0	38	0.0	-73.97	318.34	0.47	-73.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005003970	0	35	0.0	-70.17	295.12	-0.33	-70.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005003971	0	35	0.0	-55.70	290.31	-0.52	-56.22
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003972	0	33	-1.0	-50.05	300.83	-1.78	-51.83
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC12CCC2	REAL250005003973	0	39	0.0	-60.88	323.16	1.18	-59.70
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN2C)[NH2+]1	REAL250005003974	0	38	0.0	-39.88	311.07	1.44	-38.44
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])[C@@H]2CC[C@H]1C2	REAL250005003975	0	39	0.0	-45.43	306.29	1.15	-44.28
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC1CC[NH2+]CC2	REAL250005003976	0	39	0.0	-69.64	312.35	1.80	-67.84
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CCC[NH2+]2	REAL250005003977	0	39	0.0	-62.91	311.95	1.49	-61.42
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003978	0	37	0.0	-66.13	308.25	-0.03	-66.16
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005003979	0	35	0.0	-64.96	296.38	-0.02	-64.98
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003980	0	34	0.0	-56.02	293.76	0.36	-55.66
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC2CC21	REAL250005003981	0	38	-1.0	-49.34	312.55	0.59	-48.75
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC2CC21	REAL250005003981	1	39	0.0	-49.05	309.36	0.81	-48.24
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005003982	0	38	0.0	-70.39	310.68	0.14	-70.25
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003983	0	34	-1.0	-52.30	293.38	-2.63	-54.93
CC(C(=O)[N-]S(=O)(=O)C1=CC=CN1C)C1CC[NH2+]C1	REAL250005003984	0	38	0.0	-67.83	309.73	1.01	-66.82
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250005003985	0	38	0.0	-42.55	312.49	1.03	-41.52
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250005003986	0	38	0.0	-43.11	312.50	1.03	-42.08
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250005003987	0	36	0.0	-47.44	299.47	-1.68	-49.12
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250005003988	0	32	-1.0	-48.37	278.52	-0.72	-49.09
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005003988	1	33	0.0	-49.12	282.99	-0.51	-49.63
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005003989	0	31	0.0	-68.97	278.31	-1.54	-70.51
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003990	0	40	0.0	-59.71	321.01	0.78	-58.93
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CCC[NH2+]1	REAL250005003991	0	41	0.0	-59.88	322.65	1.84	-58.04
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250005003992	0	37	-1.0	-47.70	304.46	0.21	-47.49
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250005003992	1	38	0.0	-47.25	310.08	0.52	-46.73
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC(C)(C)C1	REAL250005003993	0	40	-1.0	-47.88	333.59	0.49	-47.39
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC(C)(C)C1	REAL250005003993	1	41	0.0	-49.14	326.68	0.87	-48.27
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F	REAL250005003994	0	30	-1.0	-45.79	281.22	-1.67	-47.46
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)=N1	REAL250005003995	0	31	-1.0	-59.16	282.44	-1.49	-60.65
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CCC2	REAL250005003996	0	39	0.0	-46.52	314.12	1.56	-44.96
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250005003997	0	38	0.0	-65.63	309.61	0.05	-65.58
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003998	0	37	-1.0	-49.03	322.74	-1.86	-50.89
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005003998	1	38	0.0	-50.26	323.88	-1.56	-51.82
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250005003999	0	38	0.0	-42.23	311.48	1.04	-41.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250005004000	0	36	0.0	-68.78	304.23	-2.06	-70.84
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004001	0	35	0.0	-55.57	306.56	0.91	-54.66
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250005004002	0	38	0.0	-52.80	306.68	1.25	-51.55
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250005004003	0	39	-1.0	-48.20	320.12	0.36	-47.84
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250005004003	1	40	0.0	-45.62	317.51	0.39	-45.23
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250005004004	0	38	0.0	-70.03	310.69	0.14	-69.89
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1=CC=NN1C	REAL250005004005	0	34	-1.0	-50.35	303.48	-2.11	-52.46
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CCCC([NH3+])CC1	REAL250005004006	0	41	0.0	-78.83	320.82	0.59	-78.24
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004007	0	37	-1.0	-53.14	315.66	0.84	-52.30
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250005004008	0	34	0.0	-85.35	303.94	-1.12	-86.47
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250005004009	0	30	-1.0	-54.75	281.97	-2.30	-57.05
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250005004009	1	31	0.0	-85.84	286.79	-1.95	-87.79
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005004010	0	35	0.0	-60.12	291.84	-0.52	-60.64
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC(C)(C)C1	REAL250005004011	0	41	0.0	-54.19	325.49	1.09	-53.10
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CC2)CC[NH2+]C1	REAL250005004012	0	39	0.0	-57.27	312.06	1.89	-55.38
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@@H]1C[C@H]2[NH3+]	REAL250005004013	0	39	0.0	-44.67	302.52	0.85	-43.82
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C1CC1	REAL250005004014	0	39	0.0	-48.13	319.29	1.84	-46.29
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004015	0	34	-1.0	-48.90	303.04	-0.59	-49.49
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005004016	0	33	0.0	-68.88	287.60	-0.38	-69.26
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1	REAL250005004017	0	35	-1.0	-45.15	301.87	-0.86	-46.01
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1	REAL250005004017	1	36	0.0	-57.74	304.86	0.42	-57.32
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250005004018	0	31	-1.0	-52.29	281.57	-1.54	-53.83
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004019	0	40	0.0	-45.04	322.06	0.52	-44.52
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250005004020	0	36	0.0	-49.81	297.78	-0.21	-50.02
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=CC=CN2C)O1	REAL250005004020	1	35	-1.0	-53.40	295.76	-1.45	-54.85
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250005004021	0	32	0.0	-70.40	289.69	-3.01	-73.41
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250005004021	1	32	0.0	-87.41	289.59	-3.00	-90.41
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250005004021	1	31	-1.0	-48.44	286.22	-3.41	-51.85
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250005004022	0	38	0.0	-40.06	308.04	1.51	-38.55
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250005004023	0	39	0.0	-69.72	313.68	1.35	-68.37
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004024	0	31	-1.0	-48.29	278.34	-3.52	-51.81
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004025	0	37	0.0	-45.05	302.65	-0.20	-45.25
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004026	0	37	0.0	-43.79	301.26	-0.12	-43.91
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250005004027	0	38	0.0	-40.52	307.00	1.54	-38.98
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250005004028	0	36	0.0	-46.82	303.59	0.61	-46.21
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004029	0	40	0.0	-45.49	324.65	0.56	-44.93
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250005004030	0	38	0.0	-67.34	306.71	1.26	-66.08
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250005004031	0	31	-1.0	-53.97	275.49	-0.51	-54.48
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250005004032	0	36	0.0	-67.50	300.54	1.04	-66.46
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1=CC[NH2+]C1	REAL250005004033	0	39	0.0	-59.42	320.95	1.36	-58.06
CCC1(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)CCC[NH2+]C1	REAL250005004034	0	41	0.0	-45.76	314.89	2.37	-43.39
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C2CCC[NH2+]2)CC1	REAL250005004035	0	39	0.0	-62.51	317.61	2.30	-60.21
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250005004036	0	36	0.0	-45.98	290.02	-2.05	-48.03
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004037	0	34	0.0	-45.27	285.99	-0.71	-45.98
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004038	0	34	0.0	-43.48	283.58	-0.60	-44.08
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005004039	0	35	0.0	-56.73	290.47	-0.47	-57.20
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C1CC[NH2+]C1	REAL250005004040	0	41	0.0	-69.43	321.53	1.31	-68.12
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC=CCC1	REAL250005004041	0	38	-1.0	-48.98	315.23	0.62	-48.36
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC=CCC1	REAL250005004041	1	39	0.0	-49.07	315.12	1.01	-48.06
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250005004042	0	34	0.0	-76.15	293.57	-2.69	-78.84
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004043	0	34	-1.0	-48.74	309.27	-0.50	-49.24
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1F	REAL250005004044	0	31	-1.0	-58.89	284.87	0.78	-58.11
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2(C1)CC[NH2+]C2	REAL250005004045	0	39	0.0	-65.51	311.77	1.49	-64.02
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1C	REAL250005004046	0	35	0.0	-70.35	307.48	-1.15	-71.50
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1C	REAL250005004046	1	34	-1.0	-49.19	304.02	-1.55	-50.74
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004047	0	34	-1.0	-47.26	302.04	-2.68	-49.94
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CNC=N1	REAL250005004048	0	34	-1.0	-57.02	304.53	-1.38	-58.40
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC1=CN=CN1	REAL250005004048	1	34	-1.0	-51.13	302.76	-1.39	-52.52
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004049	0	33	-1.0	-47.11	287.37	-1.05	-48.16
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004049	1	34	0.0	-47.39	288.51	-0.76	-48.15
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250005004050	0	38	0.0	-57.79	307.52	0.78	-57.01
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004051	0	34	0.0	-62.34	294.18	-1.04	-63.38
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=NOC(CC[NH3+])=C1	REAL250005004052	0	34	0.0	-88.41	306.95	-1.13	-89.54
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005004053	0	35	0.0	-48.83	290.42	-0.14	-48.97
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250005004054	0	36	0.0	-57.86	297.00	-0.13	-57.99
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005004055	0	36	0.0	-74.27	298.81	0.88	-73.39
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250005004056	0	36	0.0	-69.98	304.60	-2.23	-72.21
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C[C@H]2C[C@@H]([NH3+])[C@H]2C1	REAL250005004057	0	39	0.0	-74.97	310.61	0.81	-74.16
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250005004058	0	36	0.0	-70.56	296.22	1.18	-69.38
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CCC2	REAL250005004059	0	39	0.0	-57.81	312.11	1.46	-56.35
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005004060	0	35	0.0	-67.01	293.54	-0.53	-67.54
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250005004061	0	36	0.0	-71.22	305.42	0.38	-70.84
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250005004062	0	37	0.0	-49.06	301.85	-1.13	-50.19
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2	REAL250005004063	0	32	-1.0	-55.49	290.47	-1.43	-56.92
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2	REAL250005004063	1	33	0.0	-71.48	292.94	0.12	-71.36
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C2CCCC([NH3+])C21	REAL250005004064	0	39	0.0	-69.38	319.36	0.78	-68.60
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250005004065	0	38	0.0	-55.67	305.80	0.91	-54.76
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250005004066	0	38	0.0	-67.16	311.93	0.05	-67.11
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250005004067	0	36	0.0	-52.52	296.33	0.87	-51.65
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC2CC1C[NH2+]C2	REAL250005004068	0	39	0.0	-40.25	298.45	2.04	-38.21
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250005004069	0	36	0.0	-57.27	301.94	0.89	-56.38
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004070	0	41	0.0	-64.00	326.49	1.41	-62.59
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250005004071	0	35	0.0	-78.44	299.02	-0.33	-78.77
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250005004072	0	35	0.0	-71.49	301.83	-0.27	-71.76
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005004073	0	33	0.0	-77.75	286.36	-0.36	-78.11
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12CC[C@@H](C[C@H]1[NH3+])C2	REAL250005004074	0	39	0.0	-54.38	312.52	0.59	-53.79
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005004075	0	33	0.0	-60.29	281.59	0.34	-59.95
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250005004076	0	31	-1.0	-44.75	279.62	-0.95	-45.70
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004077	0	35	-1.0	-48.26	294.98	-1.90	-50.16
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005004077	1	36	0.0	-41.89	298.50	-0.69	-42.58
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005004078	0	36	0.0	-42.79	294.08	0.97	-41.82
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC2CC2C1	REAL250005004079	0	38	-1.0	-47.78	314.52	0.98	-46.80
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC2CC2C1	REAL250005004079	1	39	0.0	-49.60	313.72	1.39	-48.21
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1=CN(CC[NH3+])N=C1	REAL250005004080	0	35	0.0	-83.89	313.91	-1.40	-85.29
CC1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN2C)C[NH2+]1	REAL250005004081	0	35	0.0	-59.03	292.52	0.39	-58.64
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=C1N(C)C	REAL250005004082	0	41	0.0	-68.03	340.74	-0.35	-68.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C1N(C)C	REAL250005004083	0	37	-1.0	-50.74	315.21	-1.50	-52.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C1N(C)C	REAL250005004083	1	38	0.0	-47.50	318.51	-1.18	-48.68
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004084	0	40	-1.0	-47.74	335.83	-0.68	-48.42
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004084	1	41	0.0	-45.93	336.96	-0.37	-46.30
CC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C=C1N(C)C	REAL250005004085	0	35	-1.0	-51.82	308.03	-0.74	-52.56
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004086	0	38	0.0	-44.65	319.14	0.17	-44.48
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=C1N(C)C	REAL250005004087	0	38	-1.0	-50.99	324.45	-0.58	-51.57
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004088	0	41	0.0	-57.31	340.69	0.72	-56.59
CC1=CC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=C1N(C)C	REAL250005004089	0	41	0.0	-44.73	336.10	-0.30	-45.03
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C1N(C)C	REAL250005004090	0	37	-1.0	-50.27	314.90	-1.45	-51.72
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C1N(C)C	REAL250005004090	1	38	0.0	-47.40	318.13	-1.12	-48.52
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004091	0	41	0.0	-43.58	336.02	0.69	-42.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C1N(C)C	REAL250005004092	0	37	-1.0	-50.33	314.90	-1.45	-51.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C1N(C)C	REAL250005004092	1	38	0.0	-47.44	318.12	-1.12	-48.56
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004093	0	41	0.0	-43.10	341.11	1.04	-42.06
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004094	0	41	0.0	-43.54	336.31	0.70	-42.84
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=C1N(C)C	REAL250005004095	0	41	0.0	-63.22	336.63	-0.46	-63.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=C1N(C)C	REAL250005004096	0	41	0.0	-45.08	336.10	-0.30	-45.38
CC1=CC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=C1N(C)C	REAL250005004097	0	41	0.0	-44.72	336.10	-0.30	-45.02
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004098	0	40	-1.0	-47.71	335.83	-0.68	-48.39
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004098	1	41	0.0	-45.91	336.97	-0.37	-46.28
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(C)C(N(C)C)=C1	REAL250005004099	0	41	0.0	-43.59	336.01	0.69	-42.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=C1N(C)C	REAL250005004100	0	39	0.0	-64.75	329.30	-0.40	-65.15
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL250005004101	0	35	-1.0	-46.54	313.58	-0.49	-47.03
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL250005004101	1	36	0.0	-47.02	316.51	-0.11	-47.13
CC(C)(C)C1=CC=C(S(=O)(=O)[N-]C(=O)CON)S1	REAL250005004102	0	33	-1.0	-50.96	306.12	0.27	-50.69
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL250005004103	0	36	0.0	-44.19	317.52	1.19	-43.00
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL250005004104	0	35	-1.0	-49.35	313.29	-0.44	-49.79
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL250005004104	1	36	0.0	-47.33	316.89	-0.17	-47.50
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL250005004105	0	35	-1.0	-49.53	313.28	-0.43	-49.96
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(C(C)(C)C)S1	REAL250005004105	1	36	0.0	-47.17	316.89	-0.17	-47.34
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250005004106	0	38	-1.0	-49.55	316.44	-1.51	-51.06
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005004106	1	39	0.0	-47.96	320.04	-1.25	-49.21
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)CON	REAL250005004107	0	36	-1.0	-51.42	309.27	-0.82	-52.24
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250005004108	0	39	0.0	-44.73	320.67	0.10	-44.63
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005004109	0	38	-1.0	-49.70	316.45	-1.51	-51.21
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005004109	1	39	0.0	-47.59	320.04	-1.25	-48.84
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005004110	0	38	-1.0	-49.51	316.44	-1.51	-51.02
CCC1=NN(C)C(CC)=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005004110	1	39	0.0	-47.99	320.05	-1.25	-49.24
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250005004111	0	38	0.0	-54.92	322.41	1.08	-53.84
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])=C1	REAL250005004112	0	39	0.0	-75.14	325.12	0.04	-75.10
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250005004113	0	37	0.0	-55.93	319.40	-0.09	-56.02
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])=C1	REAL250005004114	0	39	0.0	-67.95	320.40	-0.22	-68.17
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250005004115	0	38	0.0	-86.26	327.09	0.41	-85.85
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250005004116	0	37	0.0	-65.25	316.33	0.03	-65.22
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250005004117	0	38	0.0	-49.81	321.61	1.56	-48.25
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250005004118	0	38	0.0	-48.29	314.80	1.37	-46.92
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250005004119	0	37	0.0	-47.76	312.12	0.80	-46.96
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250005004120	0	36	0.0	-73.16	311.45	-0.62	-73.78
CC(N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004121	0	32	-1.0	-53.36	286.03	-1.75	-55.11
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004121	1	33	0.0	-51.75	289.12	-1.37	-53.12
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004122	0	38	-1.0	-54.40	321.53	-0.31	-54.71
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004122	1	39	0.0	-50.98	324.07	0.31	-50.67
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250005004123	0	39	0.0	-78.66	332.94	0.18	-78.48
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004124	0	35	-1.0	-56.91	304.87	-0.96	-57.87
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004124	1	36	0.0	-51.52	307.79	-0.62	-52.14
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CON)=C1	REAL250005004125	0	30	-1.0	-57.64	278.73	-1.00	-58.64
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004126	0	33	0.0	-50.59	289.97	-0.07	-50.66
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250005004127	0	33	-1.0	-54.66	295.84	-0.83	-55.49
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004128	0	36	0.0	-63.35	311.52	0.47	-62.88
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250005004129	0	38	0.0	-50.50	321.96	1.46	-49.04
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004130	0	36	0.0	-49.41	307.10	-0.55	-49.96
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250005004131	0	37	0.0	-64.92	312.54	0.66	-64.26
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004132	0	39	0.0	-45.54	328.98	1.28	-44.26
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250005004133	0	37	0.0	-46.98	321.64	1.49	-45.49
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250005004134	0	32	-1.0	-56.15	285.73	-1.69	-57.84
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005004134	1	33	0.0	-52.07	289.51	-1.43	-53.50
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004135	0	36	0.0	-49.42	306.85	0.44	-48.98
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004136	0	38	-1.0	-53.69	322.78	0.02	-53.67
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004136	1	39	0.0	-53.00	323.91	0.32	-52.68
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250005004137	0	37	0.0	-48.56	313.29	0.75	-47.81
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250005004138	0	32	-1.0	-56.29	285.76	-1.69	-57.98
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005004138	1	33	0.0	-53.20	288.96	-1.37	-54.57
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004139	0	38	-1.0	-57.09	320.81	-0.01	-57.10
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004139	1	39	0.0	-51.70	323.90	0.31	-51.39
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250005004140	0	38	0.0	-78.12	324.61	1.43	-76.69
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004141	0	36	0.0	-47.41	311.82	0.77	-46.64
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250005004142	0	37	0.0	-72.61	316.31	-0.20	-72.81
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004143	0	38	-1.0	-53.89	328.16	-0.15	-54.04
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004143	1	39	0.0	-51.14	329.46	0.14	-51.00
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004144	0	36	0.0	-47.94	307.02	0.42	-47.52
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C1	REAL250005004145	0	36	0.0	-67.87	307.34	-0.72	-68.59
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C1	REAL250005004146	0	36	0.0	-50.16	306.93	-0.54	-50.70
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C1	REAL250005004147	0	36	0.0	-51.64	306.93	-0.54	-52.18
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250005004148	0	36	-1.0	-55.29	311.57	-0.36	-55.65
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250005004148	1	37	0.0	-55.99	312.99	-0.08	-56.07
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250005004149	0	37	0.0	-69.22	323.75	-0.93	-70.15
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004150	0	39	0.0	-71.00	329.42	0.12	-70.88
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=C1	REAL250005004151	0	39	0.0	-65.92	322.01	-0.23	-66.15
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004152	0	35	-1.0	-53.72	306.66	-0.92	-54.64
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004152	1	36	0.0	-52.50	307.79	-0.62	-53.12
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004153	0	36	-1.0	-54.55	319.28	-2.63	-57.18
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=C1	REAL250005004154	0	37	0.0	-60.80	314.70	0.32	-60.48
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004155	0	37	0.0	-69.88	322.11	-1.19	-71.07
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004156	0	35	0.0	-49.16	317.56	1.27	-47.89
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004156	1	34	-1.0	-57.14	314.42	-0.10	-57.24
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004157	0	39	0.0	-46.21	328.70	1.26	-44.95
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004158	0	39	0.0	-62.87	329.08	1.15	-61.72
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004159	0	39	0.0	-47.87	325.82	1.14	-46.73
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250005004160	0	37	0.0	-73.57	315.52	-0.22	-73.79
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=C1	REAL250005004161	0	39	0.0	-69.28	323.63	-0.10	-69.38
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1	REAL250005004162	0	36	-1.0	-57.60	316.39	-0.22	-57.82
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250005004162	1	37	0.0	-54.04	315.51	0.10	-53.94
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])=C1	REAL250005004163	0	39	0.0	-75.05	328.62	-0.10	-75.15
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004164	0	36	0.0	-49.64	306.85	0.43	-49.21
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C(C)C)C=N2)CC1	REAL250005004165	0	37	0.0	-54.51	317.45	1.36	-53.15
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250005004166	0	35	0.0	-72.40	307.00	0.50	-71.90
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250005004167	0	38	0.0	-71.29	322.18	1.44	-69.85
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004168	0	36	-1.0	-53.33	320.14	-0.41	-53.74
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004168	1	37	0.0	-50.84	321.20	-0.09	-50.93
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1	REAL250005004169	0	36	-1.0	-55.81	313.91	-3.87	-59.68
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)=C1	REAL250005004170	0	36	-1.0	-55.81	313.91	-3.87	-59.68
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004171	0	39	0.0	-60.90	333.20	1.32	-59.58
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=C1	REAL250005004172	0	37	-1.0	-55.10	320.48	0.12	-54.98
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250005004172	1	38	0.0	-54.08	323.62	0.40	-53.68
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250005004173	0	36	0.0	-75.16	317.75	-0.57	-75.73
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=C1	REAL250005004174	0	33	-1.0	-57.75	299.47	-0.30	-58.05
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250005004175	0	38	0.0	-74.61	328.42	0.51	-74.10
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C1	REAL250005004176	0	33	-1.0	-59.18	298.77	-0.29	-59.47
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)CCCON)=C1	REAL250005004177	0	36	-1.0	-57.72	321.18	-0.58	-58.30
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004178	0	36	-1.0	-53.06	319.63	-2.69	-55.75
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=C1	REAL250005004179	0	36	-1.0	-59.86	314.93	0.45	-59.41
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004180	0	39	0.0	-49.19	325.38	0.26	-48.93
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004181	0	39	0.0	-49.15	325.39	0.26	-48.89
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250005004182	0	32	-1.0	-49.92	292.68	-1.62	-51.54
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004183	0	38	-1.0	-56.96	326.37	-0.19	-57.15
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C(C)C)C=N1	REAL250005004183	1	39	0.0	-53.04	329.29	0.15	-52.89
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005004184	0	34	0.0	-70.60	300.13	-0.65	-71.25
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250005004185	0	38	0.0	-84.25	327.14	0.54	-83.71
CC(C)N1C=NC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250005004186	0	38	0.0	-66.44	322.38	1.23	-65.21
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004187	0	35	0.0	-68.60	304.07	-0.24	-68.84
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CC1	REAL250005004188	0	33	0.0	-49.17	298.52	-0.37	-49.54
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004189	0	35	0.0	-61.82	298.78	-0.46	-62.28
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004190	0	33	0.0	-57.31	295.28	-0.27	-57.58
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1CCC[NH2+]1	REAL250005004191	0	33	0.0	-42.79	291.76	0.58	-42.21
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004192	0	32	0.0	-66.82	290.40	-0.85	-67.67
CC(N)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004193	0	28	-1.0	-48.65	265.15	-1.99	-50.64
CC([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004193	1	29	0.0	-47.41	268.46	-1.67	-49.08
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004194	0	34	-1.0	-45.39	301.90	-0.22	-45.61
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004194	1	35	0.0	-45.76	303.02	0.09	-45.67
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004195	0	35	0.0	-72.13	311.89	-0.06	-72.19
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004196	0	31	-1.0	-45.39	285.78	-1.17	-46.56
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004196	1	32	0.0	-45.59	286.91	-0.86	-46.45
NOCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004197	0	26	-1.0	-50.72	257.68	-1.36	-52.08
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004198	0	29	0.0	-44.43	269.08	-0.32	-44.75
NC1(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CC1	REAL250005004199	0	29	-1.0	-49.17	274.39	-1.07	-50.24
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004200	0	32	0.0	-56.57	290.64	0.23	-56.34
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004201	0	32	0.0	-43.61	286.05	-0.82	-44.43
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1CC[NH2+]C1	REAL250005004202	0	33	0.0	-55.57	291.14	0.36	-55.21
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004203	0	35	0.0	-41.01	307.93	1.04	-39.97
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004204	0	33	0.0	-40.99	300.75	1.24	-39.75
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004205	0	28	-1.0	-48.43	264.85	-1.93	-50.36
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004205	1	29	0.0	-47.09	268.06	-1.60	-48.69
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004206	0	32	0.0	-43.18	285.97	0.21	-42.97
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004207	0	34	-1.0	-49.33	299.05	-0.56	-49.89
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004207	1	35	0.0	-45.76	303.03	0.09	-45.67
O=C([N-]S(=O)(=O)CCCC(F)(F)F)[C@@H]1CCC[NH2+]1	REAL250005004208	0	33	0.0	-42.94	291.07	0.57	-42.37
C[C@H](N)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004209	0	28	-1.0	-48.44	264.85	-1.93	-50.37
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004209	1	29	0.0	-47.05	268.07	-1.60	-48.65
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004210	0	34	-1.0	-45.35	301.93	-0.23	-45.58
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004210	1	35	0.0	-46.26	301.71	-0.26	-46.52
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004211	0	32	0.0	-43.02	290.77	0.53	-42.49
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C1	REAL250005004212	0	33	0.0	-66.72	295.21	-0.44	-67.16
CCCC(N)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004213	0	34	-1.0	-48.84	305.32	-0.42	-49.26
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004213	1	35	0.0	-46.05	308.41	-0.09	-46.14
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004214	0	32	0.0	-43.16	285.96	0.21	-42.95
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004215	0	32	0.0	-62.09	286.29	-0.96	-63.05
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004216	0	32	0.0	-43.59	286.05	-0.82	-44.41
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004217	0	32	0.0	-43.59	286.05	-0.82	-44.41
NC1(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CCC1	REAL250005004218	0	32	-1.0	-47.58	290.68	-0.60	-48.18
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CCC1	REAL250005004218	1	33	0.0	-53.59	292.63	-0.32	-53.91
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004219	0	33	0.0	-63.14	302.70	-1.29	-64.43
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004220	0	35	0.0	-66.05	308.37	-0.12	-66.17
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004221	0	35	0.0	-40.97	301.34	-0.24	-41.21
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004222	0	31	-1.0	-48.76	283.82	-1.19	-49.95
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004222	1	32	0.0	-45.61	286.91	-0.86	-46.47
COCC(N)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004223	0	32	-1.0	-46.92	298.23	-2.87	-49.79
CC1(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C[NH2+]C1	REAL250005004224	0	33	0.0	-55.81	293.65	0.08	-55.73
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004225	0	33	0.0	-65.23	301.22	-1.57	-66.80
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004226	0	31	0.0	-45.14	296.52	1.02	-44.12
C#CCNCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004226	1	30	-1.0	-49.24	293.53	-0.35	-49.59
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004227	0	35	0.0	-41.63	307.65	1.04	-40.59
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004228	0	35	0.0	-57.20	308.03	0.92	-56.28
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004229	0	35	0.0	-41.98	303.21	0.95	-41.03
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C1	REAL250005004230	0	33	0.0	-66.68	295.27	-0.44	-67.12
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004231	0	35	0.0	-62.98	302.58	-0.33	-63.31
NC(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C1CC1	REAL250005004232	0	32	-1.0	-49.27	291.29	-0.25	-49.52
[NH3+]C(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)C1CC1	REAL250005004232	1	33	0.0	-45.89	297.60	0.03	-45.86
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004233	0	35	0.0	-68.34	307.56	-0.33	-68.67
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004234	0	32	0.0	-43.16	285.97	0.20	-42.96
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)CC1	REAL250005004235	0	33	0.0	-51.55	298.88	0.69	-50.86
O=C([N-]S(=O)(=O)CCCC(F)(F)F)C1=CC[NH2+]C1	REAL250005004236	0	31	0.0	-67.85	286.10	0.29	-67.56
C=CCC(N)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004237	0	32	-1.0	-45.35	299.09	-0.64	-45.99
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004237	1	33	0.0	-43.49	301.22	-0.34	-43.83
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004238	0	32	-1.0	-51.32	291.08	-4.18	-55.50
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004239	0	32	-1.0	-51.32	291.08	-4.18	-55.50
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004240	0	35	0.0	-54.22	312.32	1.08	-53.14
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004241	0	32	0.0	-67.59	296.86	-0.81	-68.40
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004242	0	29	-1.0	-52.11	277.88	-0.65	-52.76
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004243	0	29	-1.0	-50.72	278.59	-0.65	-51.37
NOCCCC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004244	0	32	-1.0	-50.24	300.13	-0.81	-51.05
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004245	0	32	-1.0	-44.79	298.75	-2.94	-47.73
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004246	0	32	-1.0	-52.51	294.05	0.09	-52.42
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004247	0	35	0.0	-42.72	304.50	-0.02	-42.74
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004248	0	35	0.0	-42.72	304.50	-0.02	-42.74
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004249	0	28	-1.0	-42.72	271.63	-1.85	-44.57
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004250	0	34	-1.0	-48.82	305.32	-0.42	-49.24
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004250	1	35	0.0	-46.06	308.41	-0.09	-46.15
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCC(F)(F)F	REAL250005004251	0	30	0.0	-63.99	279.24	-0.89	-64.88
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CCCC1	REAL250005004252	0	41	0.0	-44.01	328.43	2.21	-41.80
N#CC1(CS(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CCCC1	REAL250005004253	0	39	0.0	-56.74	319.35	1.67	-55.07
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004254	0	40	-1.0	-51.04	337.86	0.99	-50.05
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004254	1	41	0.0	-51.53	339.00	1.29	-50.24
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004255	0	41	0.0	-62.55	324.91	1.76	-60.79
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004256	0	40	0.0	-73.11	321.85	0.59	-72.52
N#CC1(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)CCCC1	REAL250005004257	0	38	0.0	-54.11	315.51	0.46	-53.65
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004258	0	40	0.0	-45.55	320.25	0.51	-45.04
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CCCC1	REAL250005004259	0	39	0.0	-86.11	323.30	1.02	-85.09
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004260	0	41	0.0	-50.88	330.12	1.45	-49.43
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)C1	REAL250005004261	0	41	0.0	-65.71	333.35	2.16	-63.55
N#CC1(CS(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CCCC1	REAL250005004262	0	41	0.0	-64.48	334.11	1.24	-63.24
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CCCC1	REAL250005004263	0	41	0.0	-75.61	333.53	1.17	-74.44
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CCCC1	REAL250005004264	0	41	0.0	-43.39	324.82	1.21	-42.18
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])CCCC1	REAL250005004265	0	38	0.0	-61.31	312.38	0.56	-60.75
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CCCC1	REAL250005004266	0	39	0.0	-49.15	314.94	1.77	-47.38
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CCCC1	REAL250005004267	0	39	0.0	-48.04	312.68	1.80	-46.24
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)CCCC1	REAL250005004268	0	38	0.0	-47.44	308.82	1.38	-46.06
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CCCC1	REAL250005004269	0	41	0.0	-71.80	327.08	1.96	-69.84
N#CC1(CS(=O)(=O)[N-]C(=O)CCC[NH3+])CCCC1	REAL250005004270	0	37	0.0	-71.38	308.19	-0.03	-71.41
N#CC1(CS(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CCCC1	REAL250005004271	0	41	0.0	-66.99	326.95	1.96	-65.03
CC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004272	0	33	-1.0	-53.95	282.94	-1.17	-55.12
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004272	1	34	0.0	-51.04	285.86	-0.78	-51.82
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004273	0	39	-1.0	-50.85	319.67	0.61	-50.24
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004273	1	40	0.0	-51.09	319.47	0.57	-50.52
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])CCCC1	REAL250005004274	0	40	0.0	-76.96	329.69	0.76	-76.20
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004275	0	36	-1.0	-54.25	300.93	-0.36	-54.61
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004275	1	37	0.0	-50.23	304.71	-0.03	-50.26
N#CC1(CS(=O)(=O)[N-]C(=O)CON)CCCC1	REAL250005004276	0	31	-1.0	-56.06	275.48	-0.54	-56.60
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004277	0	34	0.0	-48.48	286.86	0.50	-47.98
N#CC1(CS(=O)(=O)[N-]C(=O)C2(N)CCCC2)CCCC1	REAL250005004278	0	40	-1.0	-53.55	323.97	0.85	-52.70
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CCCC1	REAL250005004278	1	41	0.0	-59.34	327.10	1.09	-58.25
N#CC1(CS(=O)(=O)[N-]C(=O)C2(N)CC2)CCCC1	REAL250005004279	0	34	-1.0	-53.11	292.57	-0.25	-53.36
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004280	0	37	0.0	-61.11	308.44	1.05	-60.06
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CCCC1	REAL250005004281	0	39	0.0	-48.54	318.85	2.03	-46.51
CC(N)(C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1)C1CC1	REAL250005004282	0	40	-1.0	-52.33	328.39	1.30	-51.03
CC([NH3+])(C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1)C1CC1	REAL250005004282	1	41	0.0	-57.98	329.28	1.53	-56.45
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004283	0	37	0.0	-48.28	303.82	0.00	-48.28
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)CCCC1	REAL250005004284	0	38	0.0	-62.22	308.73	1.23	-60.99
N#CC1(CS(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CCCC1	REAL250005004285	0	41	0.0	-47.16	340.24	2.90	-44.26
N#CC1(CS(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CCCC1	REAL250005004286	0	41	0.0	-57.44	339.40	2.62	-54.82
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004287	0	40	0.0	-45.35	325.71	1.85	-43.50
N#CC1(CS(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)CCCC1	REAL250005004288	0	38	0.0	-44.89	317.85	2.06	-42.83
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004289	0	33	-1.0	-50.45	282.24	-1.16	-51.61
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004289	1	34	0.0	-50.96	285.18	-0.76	-51.72
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CCCC1	REAL250005004290	0	41	0.0	-45.57	327.11	2.24	-43.33
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004291	0	37	0.0	-47.01	303.04	1.04	-45.97
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004292	0	39	-1.0	-53.96	317.02	0.60	-53.36
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004292	1	40	0.0	-50.27	320.14	0.91	-49.36
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)CCCC1	REAL250005004293	0	38	0.0	-47.70	309.36	1.34	-46.36
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CCCC1	REAL250005004294	0	41	0.0	-45.14	327.11	2.25	-42.89
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004295	0	33	-1.0	-53.72	281.95	-1.09	-54.81
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004295	1	34	0.0	-51.28	285.87	-0.77	-52.05
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004296	0	39	-1.0	-54.20	317.02	0.59	-53.61
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004296	1	40	0.0	-49.63	318.80	0.57	-49.06
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CCCC1	REAL250005004297	0	39	0.0	-76.50	321.04	2.02	-74.48
N#CC1(CS(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CCCC1	REAL250005004298	0	41	0.0	-44.66	328.23	2.21	-42.45
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004299	0	37	0.0	-47.21	308.53	1.35	-45.86
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)CCCC1	REAL250005004300	0	38	0.0	-71.83	312.31	0.39	-71.44
CCCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004301	0	39	-1.0	-51.07	325.05	0.43	-50.64
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004301	1	40	0.0	-50.71	326.18	0.73	-49.98
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004302	0	37	0.0	-47.31	303.76	1.02	-46.29
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004303	0	37	0.0	-66.45	304.08	-0.14	-66.59
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CC[NH2+]C1	REAL250005004304	0	41	0.0	-61.39	327.63	1.70	-59.69
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004305	0	37	0.0	-46.59	303.14	0.00	-46.59
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004306	0	37	0.0	-48.03	303.16	0.00	-48.03
N#CC1(CS(=O)(=O)[N-]C(=O)C2(N)CCC2)CCCC1	REAL250005004307	0	37	-1.0	-52.89	307.78	0.23	-52.66
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)CCCC1	REAL250005004307	1	38	0.0	-58.62	309.20	0.49	-58.13
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CCC[NH2+]1	REAL250005004308	0	41	0.0	-53.12	328.21	1.97	-51.15
N#CC1(CS(=O)(=O)[N-]C(=O)COCC[NH3+])CCCC1	REAL250005004309	0	38	0.0	-67.31	320.49	-0.47	-67.78
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004310	0	40	0.0	-71.27	326.15	0.70	-70.57
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004311	0	40	0.0	-44.73	319.04	0.56	-44.17
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004312	0	36	-1.0	-53.96	300.91	-0.36	-54.32
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004312	1	37	0.0	-49.95	303.99	-0.03	-49.98
N#CC1(CS(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CCCC1	REAL250005004313	0	41	0.0	-46.10	328.90	1.75	-44.35
COCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004314	0	37	-1.0	-52.11	316.01	-2.04	-54.15
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)C[NH2+]C1	REAL250005004315	0	38	0.0	-53.55	311.46	0.88	-52.67
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004316	0	38	0.0	-70.23	318.43	-0.72	-70.95
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CCC1	REAL250005004318	0	41	0.0	-56.17	325.68	2.21	-53.96
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004319	0	40	0.0	-45.79	325.43	1.86	-43.93
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004320	0	41	0.0	-43.57	334.73	2.59	-40.98
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CCCC1	REAL250005004321	0	41	0.0	-70.39	329.60	1.99	-68.40
N#CC1(CS(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CCCC1	REAL250005004322	0	41	0.0	-50.26	328.66	1.12	-49.14
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)CC2CC2)CCCC1	REAL250005004323	0	40	-1.0	-50.67	334.48	1.21	-49.46
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CCCC1	REAL250005004323	1	41	0.0	-49.07	335.44	1.52	-47.55
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)C2CCC2)CCCC1	REAL250005004324	0	40	-1.0	-54.53	328.86	0.96	-53.57
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CCCC1	REAL250005004324	1	41	0.0	-49.86	331.91	1.30	-48.56
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004325	0	40	0.0	-61.69	325.82	1.74	-59.95
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004326	0	40	0.0	-46.30	321.01	1.77	-44.53
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)CCCC1	REAL250005004327	0	38	0.0	-70.42	312.36	0.39	-70.03
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004328	0	40	0.0	-67.64	320.36	0.49	-67.15
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004329	0	41	0.0	-49.74	324.67	2.04	-47.70
N#CC1(CS(=O)(=O)[N-]C(=O)C(N)C2CC2)CCCC1	REAL250005004330	0	37	-1.0	-55.04	312.44	0.38	-54.66
N#CC1(CS(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)CCCC1	REAL250005004330	1	38	0.0	-50.41	314.69	0.86	-49.55
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004331	0	40	0.0	-72.83	325.35	0.49	-72.34
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004332	0	37	0.0	-47.35	303.78	1.02	-46.33
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CC1	REAL250005004333	0	38	0.0	-56.59	313.80	1.96	-54.63
CC1(C(N)C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CC1	REAL250005004334	0	40	-1.0	-54.17	324.15	1.31	-52.86
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CCCC1	REAL250005004335	0	41	0.0	-71.48	328.67	0.99	-70.49
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)CCCC1	REAL250005004336	0	36	0.0	-72.54	303.21	1.10	-71.44
N#CC1(CS(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CCCC1	REAL250005004337	0	39	0.0	-72.37	318.39	2.01	-70.36
C=CCC(N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004338	0	37	-1.0	-53.97	315.87	0.15	-53.82
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004338	1	38	0.0	-49.24	317.93	0.50	-48.74
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004339	0	37	-1.0	-57.01	308.87	-3.35	-60.36
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004340	0	37	-1.0	-57.01	308.87	-3.35	-60.36
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CCCC1	REAL250005004341	0	41	0.0	-63.03	327.16	1.93	-61.10
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CCCC1	REAL250005004342	0	41	0.0	-46.12	328.90	1.76	-44.36
N#CC1(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CCCC1	REAL250005004343	0	41	0.0	-44.90	333.08	1.55	-43.35
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004344	0	41	0.0	-73.54	337.13	1.18	-72.36
N#CC1(CS(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CCCC1	REAL250005004345	0	41	0.0	-75.92	333.13	1.10	-74.82
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CCCC1	REAL250005004346	0	41	0.0	-62.90	327.77	0.98	-61.92
N#CC1(CS(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CCCC1	REAL250005004347	0	41	0.0	-69.61	334.39	1.42	-68.19
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004348	0	40	0.0	-58.72	330.10	1.90	-56.82
N#CC1(CS(=O)(=O)[N-]C(=O)C2(N)CC=CC2)CCCC1	REAL250005004349	0	38	-1.0	-53.24	316.52	0.72	-52.52
N#CC1(CS(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CCCC1	REAL250005004349	1	39	0.0	-56.99	319.95	0.98	-56.01
N#CC1(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CCCC1	REAL250005004350	0	37	0.0	-73.24	314.66	0.01	-73.23
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004351	0	41	0.0	-58.18	342.90	2.46	-55.72
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004352	0	34	-1.0	-55.78	295.69	0.16	-55.62
N#CC1(CS(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CCCC1	REAL250005004353	0	41	0.0	-68.34	328.59	0.94	-67.40
N#CC1(CS(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CCCC1	REAL250005004354	0	39	0.0	-72.16	324.64	1.11	-71.05
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004355	0	34	-1.0	-55.99	295.67	0.18	-55.81
N#CC1(CS(=O)(=O)[N-]C(=O)CCCON)CCCC1	REAL250005004356	0	37	-1.0	-55.69	317.93	0.01	-55.68
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004357	0	37	-1.0	-52.34	315.36	-2.04	-54.38
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004358	0	37	-1.0	-58.17	311.83	0.91	-57.26
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004359	0	40	0.0	-45.71	321.58	0.81	-44.90
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004360	0	40	0.0	-47.23	321.59	0.81	-46.42
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CCCC1	REAL250005004361	0	41	0.0	-58.40	329.19	0.95	-57.45
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H](N)CF)CCCC1	REAL250005004362	0	33	-1.0	-47.68	288.72	-1.01	-48.69
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004363	0	39	-1.0	-54.10	322.42	0.40	-53.70
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004363	1	40	0.0	-50.45	325.51	0.74	-49.71
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CC1(C#N)CCCC1	REAL250005004364	0	41	0.0	-53.40	329.31	1.43	-51.97
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])CCCC1	REAL250005004365	0	35	0.0	-68.97	297.02	-0.07	-69.04
CC1(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)CC([NH3+])C1	REAL250005004366	0	41	0.0	-70.36	332.25	0.91	-69.45
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CCCC1	REAL250005004367	0	39	0.0	-82.06	324.03	1.13	-80.93
N#CC1(CS(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CCCC1	REAL250005004368	0	39	0.0	-63.04	318.59	1.82	-61.22
CC1CC(C(=O)[N-]S(=O)(=O)CC2(C#N)CCCC2)C[NH2+]1	REAL250005004369	0	41	0.0	-64.78	329.53	1.89	-62.89
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004370	0	38	-1.0	-39.36	314.05	-0.05	-39.41
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004370	1	39	0.0	-40.42	315.39	0.23	-40.19
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004371	0	38	-1.0	-39.33	314.03	-0.07	-39.40
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004371	1	39	0.0	-40.26	315.11	0.22	-40.04
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004372	0	39	0.0	-38.27	315.55	0.56	-37.71
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005004373	0	37	0.0	-36.42	301.08	1.15	-35.27
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004374	0	39	0.0	-38.25	315.55	0.57	-37.68
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2CC([NH3+])C2C1	REAL250005004375	0	41	0.0	-67.55	321.54	1.26	-66.29
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250005004376	0	40	0.0	-34.06	317.48	1.94	-32.12
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250005004377	0	38	0.0	-66.34	311.87	0.67	-65.67
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCCC1	REAL250005004378	0	40	0.0	-43.49	314.47	1.80	-41.69
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250005004379	0	38	0.0	-43.20	305.65	1.45	-41.75
CN1C=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(N)=N1	REAL250005004380	0	33	-1.0	-46.43	293.00	-0.06	-46.49
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005004381	0	35	0.0	-43.80	291.13	0.67	-43.13
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250005004382	0	38	0.0	-42.16	306.13	1.26	-40.90
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC1C[NH2+]CCC2	REAL250005004383	0	41	0.0	-60.14	323.06	2.20	-57.94
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004384	0	36	-1.0	-39.11	309.65	-0.01	-39.12
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004384	1	37	0.0	-41.71	310.78	0.29	-41.42
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004385	0	42	0.0	-38.33	337.05	1.34	-36.99
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004386	0	42	0.0	-38.33	337.05	1.35	-36.98
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250005004387	0	40	0.0	-54.37	323.88	1.96	-52.41
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004388	0	37	0.0	-51.03	296.77	0.74	-50.29
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250005004389	0	38	0.0	-66.68	305.75	1.81	-64.87
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004390	0	36	0.0	-62.32	293.63	-0.41	-62.73
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004391	0	42	0.0	-45.64	323.81	0.36	-45.28
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250005004392	0	40	0.0	-54.44	317.74	1.10	-53.34
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005004393	0	34	0.0	-44.12	288.08	-0.54	-44.66
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004394	0	36	0.0	-37.76	292.01	-0.47	-38.23
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005004395	0	35	0.0	-72.84	295.76	0.02	-72.82
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005004396	0	37	0.0	-40.88	302.61	0.44	-40.44
CC(C)C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C(C)[NH3+]	REAL250005004397	0	42	0.0	-42.24	315.60	1.05	-41.19
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250005004398	0	36	-1.0	-44.30	315.73	-0.08	-44.38
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250005004398	1	37	0.0	-47.61	318.81	0.25	-47.36
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250005004399	0	40	0.0	-61.97	316.44	0.57	-61.40
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC12CCC[NH2+]C2	REAL250005004400	0	41	0.0	-46.49	326.46	2.22	-44.27
CCC1(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CCC[NH2+]1	REAL250005004401	0	40	0.0	-40.92	315.13	2.26	-38.66
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)C1	REAL250005004402	0	37	0.0	-54.40	305.80	1.14	-53.26
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250005004403	0	34	0.0	-71.54	300.70	-0.64	-72.18
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250005004403	1	33	-1.0	-47.37	297.24	-1.05	-48.42
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004404	0	33	-1.0	-42.39	287.88	-0.57	-42.96
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004405	0	37	0.0	-63.71	306.13	-1.09	-64.80
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005004406	0	37	0.0	-54.09	306.73	0.17	-53.92
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250005004407	0	38	0.0	-76.73	316.86	0.73	-76.00
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(N)CC2(CCC2)C1	REAL250005004408	0	40	-1.0	-43.90	323.98	1.00	-42.90
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC2(CCC2)C1	REAL250005004408	1	41	0.0	-44.32	328.84	1.41	-42.91
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1	REAL250005004409	0	39	0.0	-75.39	328.31	2.39	-73.00
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004410	0	40	0.0	-51.21	320.75	1.64	-49.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005004411	0	37	0.0	-65.10	305.99	0.16	-64.94
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1	REAL250005004412	0	37	0.0	-57.87	304.66	0.98	-56.89
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250005004413	0	38	0.0	-46.93	308.38	-1.83	-48.76
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004414	0	39	-1.0	-40.91	329.91	-1.34	-42.25
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005004415	0	37	0.0	-36.15	296.62	0.18	-35.97
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005004416	0	40	0.0	-62.46	320.15	0.62	-61.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250005004417	0	40	0.0	-41.91	309.27	0.60	-41.31
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250005004418	0	40	0.0	-52.46	313.62	0.40	-52.06
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250005004419	0	40	0.0	-63.30	321.01	0.68	-62.62
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)CC[NH2+]1	REAL250005004420	0	40	0.0	-57.51	320.53	1.67	-55.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005004421	0	34	0.0	-52.43	284.85	-0.45	-52.88
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2	REAL250005004422	0	39	0.0	-32.73	308.71	2.03	-30.70
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC(C2CC2)[NH2+]1	REAL250005004423	0	41	0.0	-33.61	332.62	2.54	-31.07
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC12CCCC2	REAL250005004424	0	41	0.0	-38.23	324.01	1.80	-36.43
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250005004425	0	38	0.0	-58.94	307.40	-0.44	-59.38
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005004426	0	35	0.0	-39.62	286.60	0.78	-38.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C=CC1CCC[NH2+]C1	REAL250005004427	0	41	0.0	-65.97	334.37	2.32	-63.65
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005004428	0	35	0.0	-43.25	287.71	-0.69	-43.94
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004429	0	33	-1.0	-40.92	303.23	-0.29	-41.21
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)OC(C[NH3+])=C1	REAL250005004430	0	37	0.0	-73.93	318.28	-0.00	-73.93
CC1=C(C(=O)[N-]S(=O)(=O)CC(C)(C)C#N)OC(CN)=C1	REAL250005004430	1	36	-1.0	-46.11	314.82	-0.40	-46.51
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004431	0	37	0.0	-42.97	312.54	-0.55	-43.52
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250005004432	0	40	0.0	-48.47	333.55	2.46	-46.01
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCC12CC(C1)C[NH2+]2	REAL250005004433	0	41	0.0	-53.39	331.55	2.23	-51.16
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250005004434	0	32	-1.0	-45.09	287.83	-4.59	-49.68
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250005004434	1	33	0.0	-52.49	291.30	-4.20	-56.69
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F	REAL250005004435	0	34	0.0	-54.52	296.32	-0.34	-54.86
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250005004436	0	41	0.0	-51.99	321.25	1.91	-50.08
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004437	0	41	0.0	-56.05	336.96	2.21	-53.84
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005004438	0	35	0.0	-38.74	285.54	0.92	-37.82
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004439	0	40	0.0	-48.87	321.03	1.51	-47.36
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005004440	0	38	0.0	-32.42	296.64	2.20	-30.22
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005004441	0	38	0.0	-53.27	299.57	1.08	-52.19
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250005004442	0	38	0.0	-42.57	306.40	1.77	-40.80
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005004443	0	34	0.0	-37.54	280.61	0.39	-37.15
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005004444	0	37	0.0	-59.80	299.54	0.98	-58.82
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250005004445	0	33	-1.0	-47.79	291.73	1.10	-46.69
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250005004446	0	33	-1.0	-48.30	291.61	1.11	-47.19
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1	REAL250005004447	0	37	0.0	-79.91	317.46	1.26	-78.65
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005004448	0	37	0.0	-55.26	299.40	0.93	-54.33
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004449	0	35	-1.0	-39.38	290.17	-0.73	-40.11
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004449	1	36	0.0	-40.50	292.59	-0.09	-40.59
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004450	0	38	-1.0	-39.34	314.03	-0.06	-39.40
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004450	1	39	0.0	-41.78	314.15	0.48	-41.30
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005004451	0	36	0.0	-65.81	301.45	-0.24	-66.05
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250005004452	0	33	-1.0	-44.05	288.63	-5.21	-49.26
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250005004453	0	33	-1.0	-43.92	287.02	1.39	-42.53
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004454	0	42	0.0	-37.99	332.20	2.27	-35.72
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1	REAL250005004455	0	36	-1.0	-41.52	311.34	0.87	-40.65
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250005004456	0	42	0.0	-69.85	344.44	1.33	-68.52
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005004457	0	38	-1.0	-39.15	305.96	0.09	-39.06
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250005004458	0	36	-1.0	-44.28	296.34	-0.16	-44.44
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005004458	1	37	0.0	-46.90	300.35	0.03	-46.87
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1	REAL250005004459	0	37	0.0	-70.83	317.46	1.26	-69.57
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005004460	0	39	0.0	-67.69	322.94	0.54	-67.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250005006461	0	45	0.0	-54.06	328.11	2.31	-51.75
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250005006462	0	41	-1.0	-46.10	316.56	0.83	-45.27
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005006462	1	42	0.0	-44.48	319.31	1.20	-43.28
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250005006463	0	41	0.0	-55.61	312.53	1.62	-53.99
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N	REAL250005006464	0	41	-1.0	-49.14	325.67	2.67	-46.47
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006465	0	41	0.0	-40.56	309.32	1.60	-38.96
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005006466	0	39	0.0	-65.48	299.76	0.26	-65.22
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250005006467	0	45	0.0	-47.80	327.23	2.63	-45.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005006468	0	41	0.0	-61.73	307.07	0.37	-61.36
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250005006469	0	37	-1.0	-58.32	302.44	0.11	-58.21
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+]	REAL250005006470	0	42	0.0	-42.74	323.90	2.19	-40.55
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250005006471	0	45	0.0	-68.27	325.28	2.59	-65.68
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250005006472	0	45	0.0	-40.03	335.78	2.65	-37.38
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250005006473	0	45	0.0	-54.33	325.49	2.39	-51.94
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1	REAL250005006474	0	41	0.0	-68.35	327.74	0.31	-68.04
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1	REAL250005006474	1	40	-1.0	-50.89	324.27	-0.10	-50.99
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250005006475	0	44	0.0	-66.04	338.12	2.51	-63.53
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1	REAL250005006476	0	40	-1.0	-56.92	322.55	0.95	-55.97
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(NC)=C1	REAL250005006477	0	41	-1.0	-55.34	326.58	2.91	-52.43
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250005006478	0	46	-1.0	-49.06	348.88	1.59	-47.47
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250005006478	1	47	0.0	-44.11	351.96	1.90	-42.21
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250005006479	0	45	0.0	-55.44	331.18	1.35	-54.09
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250005006480	0	47	0.0	-39.33	339.06	1.67	-37.66
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250005006481	0	36	-1.0	-46.86	294.97	-0.25	-47.11
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005006481	1	37	0.0	-38.88	297.55	1.13	-37.75
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005006482	0	42	0.0	-42.82	311.40	1.90	-40.92
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250005006483	0	38	-1.0	-50.21	303.58	-4.32	-54.53
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250005006484	0	44	-1.0	-48.63	332.00	1.35	-47.28
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250005006484	1	45	0.0	-51.18	335.16	1.58	-49.60
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250005006485	0	42	-1.0	-43.89	324.38	-1.07	-44.96
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250005006485	1	43	0.0	-44.37	326.12	-0.74	-45.11
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006486	0	47	0.0	-40.69	343.66	1.83	-38.86
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC	REAL250005006487	0	40	-1.0	-45.60	323.83	-0.41	-46.01
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005006488	0	40	0.0	-38.80	302.64	-1.55	-40.35
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250005006489	0	40	-1.0	-49.14	310.97	-1.12	-50.26
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250005006489	1	41	0.0	-42.71	302.60	0.46	-42.25
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250005006490	0	42	0.0	-39.84	323.44	-1.00	-40.84
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250005006491	0	43	0.0	-58.55	323.23	2.60	-55.95
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005006492	0	38	-1.0	-45.96	297.37	0.47	-45.49
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005006492	1	39	0.0	-43.76	302.10	0.73	-43.03
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250005006493	0	44	-1.0	-50.77	327.37	1.21	-49.56
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250005006493	1	45	0.0	-51.88	329.47	1.52	-50.36
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250005006494	0	45	0.0	-58.92	330.95	2.02	-56.90
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1	REAL250005006495	0	41	0.0	-75.84	327.42	0.34	-75.50
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(N)CC(OC)C1	REAL250005006496	0	42	-1.0	-45.41	327.14	-0.93	-46.34
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC(OC)C1	REAL250005006496	1	43	0.0	-54.78	330.54	-0.64	-55.42
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250005006497	0	43	0.0	-75.13	327.18	0.22	-74.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005006498	0	41	0.0	-67.22	312.06	0.37	-66.85
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250005006499	0	45	0.0	-59.00	338.92	2.77	-56.23
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250005006500	0	38	0.0	-40.99	290.46	0.91	-40.08
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250005006501	0	39	0.0	-48.60	303.37	1.40	-47.20
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006502	0	43	-1.0	-45.55	333.27	1.09	-44.46
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006502	1	44	0.0	-43.85	334.40	1.39	-42.46
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250005006503	0	37	-1.0	-50.89	301.92	1.09	-49.80
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250005006504	0	42	-1.0	-51.74	322.50	-2.64	-54.38
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250005006504	1	43	0.0	-49.90	324.42	-2.45	-52.35
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250005006505	0	41	-1.0	-49.71	317.38	0.58	-49.13
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250005006506	0	41	0.0	-45.59	312.88	-0.31	-45.90
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250005006506	1	40	-1.0	-48.85	309.36	-1.50	-50.35
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005006507	0	42	0.0	-66.67	316.13	0.85	-65.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005006508	0	37	0.0	-65.70	290.59	1.00	-64.70
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005006509	0	40	0.0	-65.12	305.79	1.89	-63.23
C=CCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006510	0	38	-1.0	-45.31	303.58	0.05	-45.26
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006510	1	39	0.0	-41.25	305.72	0.37	-40.88
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005006511	0	38	-1.0	-47.40	297.51	-3.42	-50.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005006512	0	38	-1.0	-47.40	297.51	-3.42	-50.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005006513	0	42	0.0	-60.51	314.34	1.84	-58.67
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250005006514	0	43	0.0	-68.95	331.94	1.48	-67.47
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250005006515	0	39	0.0	-51.63	311.73	0.13	-51.50
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250005006515	1	38	-1.0	-54.07	308.28	-0.27	-54.34
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250005006516	0	45	0.0	-60.84	335.20	2.44	-58.40
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@]1(N)C[C@H](OC)C1	REAL250005006517	0	42	-1.0	-47.63	326.82	-0.94	-48.57
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])C[C@H](OC)C1	REAL250005006517	1	43	0.0	-47.96	330.14	-0.69	-48.65
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250005006518	0	45	0.0	-41.95	324.64	2.59	-39.36
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250005006519	0	45	0.0	-60.83	335.19	2.45	-58.38
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005006520	0	39	0.0	-74.25	317.92	0.44	-73.81
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005006521	0	42	0.0	-39.78	316.29	1.64	-38.14
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005006522	0	42	0.0	-39.87	316.79	1.62	-38.25
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1	REAL250005006523	0	42	0.0	-39.46	321.94	2.16	-37.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250005006524	0	45	0.0	-41.79	329.28	2.66	-39.13
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250005006525	0	39	0.0	-48.97	310.11	0.08	-48.89
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250005006526	0	45	0.0	-38.95	335.77	2.63	-36.32
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250005006527	0	43	-1.0	-47.24	319.91	0.74	-46.50
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005006527	1	44	0.0	-47.53	320.79	0.98	-46.55
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1	REAL250005006528	0	42	0.0	-52.38	320.26	1.92	-50.46
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250005006529	0	45	0.0	-44.08	328.25	2.41	-41.67
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005006530	0	42	0.0	-67.07	328.14	-0.76	-67.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250005006531	0	43	0.0	-42.43	324.36	2.69	-39.74
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250005006532	0	38	-1.0	-54.44	309.81	-0.01	-54.45
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250005006533	0	43	0.0	-68.05	331.76	1.45	-66.60
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005006534	0	42	0.0	-66.50	323.82	1.07	-65.43
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250005006535	0	45	0.0	-72.47	342.67	1.83	-70.64
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005006536	0	42	0.0	-69.30	320.53	0.97	-68.33
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005006537	0	42	0.0	-52.64	315.71	0.79	-51.85
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC	REAL250005006538	0	40	-1.0	-43.92	321.35	-0.33	-44.25
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC	REAL250005006538	1	41	0.0	-37.90	324.55	-0.01	-37.91
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250005006539	0	45	0.0	-36.89	335.46	2.82	-34.07
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006540	0	44	0.0	-63.15	331.31	1.39	-61.76
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005006541	0	42	0.0	-63.45	321.79	1.30	-62.15
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006542	0	41	0.0	-52.46	316.81	1.78	-50.68
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005006543	0	45	0.0	-67.70	335.09	1.50	-66.20
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250005006544	0	41	-1.0	-51.58	318.80	-1.32	-52.90
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250005006545	0	45	0.0	-65.09	334.92	2.31	-62.78
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250005006546	0	45	0.0	-40.19	336.87	2.37	-37.82
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250005006547	0	45	0.0	-40.00	336.87	2.37	-37.63
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250005006548	0	43	0.0	-48.78	324.62	-0.37	-49.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250005006549	0	39	-1.0	-47.80	303.92	0.60	-47.20
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005006549	1	40	0.0	-49.43	307.35	0.85	-48.58
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005006550	0	38	0.0	-66.11	301.35	-0.11	-66.22
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250005006551	0	47	0.0	-68.32	343.21	1.99	-66.33
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250005006552	0	44	-1.0	-50.30	327.72	1.51	-48.79
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250005006552	1	45	0.0	-45.04	334.38	1.91	-43.13
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250005006553	0	38	-1.0	-58.04	307.85	-0.19	-58.23
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250005006554	0	45	0.0	-66.04	335.37	1.37	-64.67
CCOCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006555	0	44	-1.0	-49.94	343.85	-0.44	-50.38
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006555	1	45	0.0	-46.08	346.93	-0.13	-46.21
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250005006556	0	45	0.0	-40.92	336.75	2.31	-38.61
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250005006557	0	43	0.0	-66.47	328.73	-0.71	-67.18
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006558	0	42	0.0	-51.92	329.61	2.34	-49.58
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250005006559	0	45	0.0	-65.67	332.13	2.53	-63.14
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250005006560	0	46	-1.0	-45.62	343.17	1.79	-43.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250005006560	1	47	0.0	-41.29	341.19	1.82	-39.47
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250005006561	0	45	0.0	-67.66	335.08	1.50	-66.16
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(CC(C)C)ON	REAL250005006562	0	44	-1.0	-47.74	342.47	2.10	-45.64
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1	REAL250005006563	0	41	0.0	-82.66	328.33	0.25	-82.41
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250005006564	0	35	-1.0	-50.27	283.07	0.05	-50.22
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250005006565	0	37	-1.0	-53.26	306.36	-0.93	-54.19
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250005006565	1	38	0.0	-82.78	309.83	-0.52	-83.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005006566	0	42	0.0	-57.96	315.48	0.78	-57.18
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C(C)SC	REAL250005006567	0	41	-1.0	-44.74	326.65	0.55	-44.19
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005006568	0	40	0.0	-67.39	312.00	0.99	-66.40
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250005006569	0	35	-1.0	-50.30	283.08	0.06	-50.24
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCON	REAL250005006570	0	38	-1.0	-50.10	304.62	-0.10	-50.20
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250005006571	0	47	0.0	-42.37	347.48	1.80	-40.57
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250005006572	0	43	0.0	-47.42	320.82	1.05	-46.37
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250005006572	1	42	-1.0	-46.87	317.75	-0.28	-47.15
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250005006573	0	39	0.0	-68.86	314.08	-1.62	-70.48
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250005006573	1	39	0.0	-85.31	313.98	-1.63	-86.94
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250005006573	1	38	-1.0	-47.89	310.61	-2.03	-49.92
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250005006574	0	45	0.0	-37.12	332.43	2.83	-34.29
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250005006575	0	38	-1.0	-46.86	302.73	-2.16	-49.02
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005006576	0	44	0.0	-40.71	325.65	1.19	-39.52
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005006577	0	44	0.0	-39.46	323.14	1.29	-38.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250005006578	0	45	0.0	-37.13	332.42	2.83	-34.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250005006579	0	43	0.0	-47.12	328.02	2.06	-45.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250005006580	0	47	0.0	-42.40	347.52	1.82	-40.58
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250005006581	0	45	0.0	-49.72	332.08	2.53	-47.19
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250005006582	0	38	-1.0	-52.32	298.53	0.79	-51.53
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250005006583	0	43	0.0	-66.06	325.30	2.36	-63.70
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250005006584	0	43	0.0	-43.33	315.43	-0.81	-44.14
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006585	0	41	0.0	-40.82	308.99	0.69	-40.13
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006586	0	41	0.0	-40.86	308.99	0.69	-40.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005006587	0	42	0.0	-50.16	316.65	0.81	-49.35
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250005006588	0	41	0.0	-73.78	318.12	-1.34	-75.12
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006589	0	41	-1.0	-44.72	335.20	0.89	-43.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005006590	0	34	-1.0	-44.22	275.59	-1.15	-45.37
CCOCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006591	0	41	-1.0	-44.89	325.09	-1.26	-46.15
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006592	0	40	-1.0	-48.95	309.81	0.27	-48.68
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)CC	REAL250005006592	1	41	0.0	-43.90	312.90	0.60	-43.30
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250005006593	0	45	0.0	-53.85	330.51	2.16	-51.69
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250005006594	0	41	0.0	-67.33	312.99	0.46	-66.87
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005006595	0	42	0.0	-47.55	316.71	1.30	-46.25
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250005006596	0	43	0.0	-57.09	322.41	1.15	-55.94
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005006597	0	43	0.0	-70.96	321.67	2.23	-68.73
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250005006598	0	43	0.0	-68.74	327.82	-0.76	-69.50
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250005006599	0	43	0.0	-68.99	320.61	2.56	-66.43
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005006600	0	42	0.0	-67.00	318.31	0.78	-66.22
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250005006601	0	43	0.0	-69.36	330.84	1.70	-67.66
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250005006602	0	45	0.0	-53.55	331.71	2.19	-51.36
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250005006603	0	45	0.0	-65.63	336.51	1.41	-64.22
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250005006604	0	43	0.0	-53.72	321.73	2.18	-51.54
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250005006605	0	43	0.0	-55.08	326.33	2.25	-52.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1	REAL250005006606	0	42	0.0	-77.61	325.26	1.02	-76.59
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1	REAL250005006607	0	42	0.0	-69.05	326.22	1.07	-67.98
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005006608	0	40	0.0	-75.92	310.76	1.02	-74.90
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005006609	0	40	0.0	-57.59	305.97	1.69	-55.90
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1	REAL250005006610	0	38	-1.0	-46.75	304.23	0.24	-46.51
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250005006611	0	42	-1.0	-47.60	320.41	-0.57	-48.17
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250005006611	1	43	0.0	-38.71	322.90	0.68	-38.03
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005006612	0	43	0.0	-40.45	318.31	2.34	-38.11
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005006613	0	42	0.0	-57.38	316.95	1.78	-55.60
CC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1Cl	REAL250005006614	0	32	-1.0	-49.93	298.12	0.24	-49.69
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1Cl	REAL250005006614	1	33	0.0	-46.63	301.04	0.63	-46.00
NOCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1Cl	REAL250005006615	0	30	-1.0	-51.57	290.65	0.87	-50.70
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1Cl	REAL250005006616	0	33	0.0	-43.98	302.05	1.91	-42.07
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1Cl	REAL250005006617	0	32	-1.0	-49.95	298.10	0.24	-49.71
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1Cl	REAL250005006617	1	33	0.0	-46.65	301.04	0.63	-46.02
C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1Cl	REAL250005006618	0	32	-1.0	-49.81	297.83	0.31	-49.50
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1Cl	REAL250005006618	1	33	0.0	-46.58	301.02	0.63	-45.95
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006619	0	36	0.0	-68.29	316.24	1.04	-67.25
CC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006620	0	32	-1.0	-50.93	291.00	-0.10	-51.03
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006620	1	33	0.0	-47.63	293.92	0.30	-47.33
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006621	0	35	-1.0	-51.46	309.67	0.70	-50.76
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006621	1	36	0.0	-46.16	312.75	1.03	-45.13
NOCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006622	0	30	-1.0	-52.55	283.52	0.53	-52.02
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006623	0	33	0.0	-44.97	294.93	1.57	-43.40
NC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC=C2F)CC1	REAL250005006624	0	33	-1.0	-51.40	300.25	0.83	-50.57
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006625	0	36	0.0	-57.57	316.48	2.12	-55.45
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006626	0	36	0.0	-44.55	311.90	1.07	-43.48
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006627	0	32	-1.0	-47.66	290.99	-0.10	-47.76
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006627	1	33	0.0	-47.68	293.92	0.30	-47.38
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006628	0	36	0.0	-43.81	311.81	2.09	-41.72
C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006629	0	32	-1.0	-47.75	290.99	-0.10	-47.85
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006629	1	33	0.0	-47.71	294.30	0.22	-47.49
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006630	0	36	0.0	-43.48	316.61	2.42	-41.06
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006631	0	36	0.0	-43.83	311.81	2.10	-41.73
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006632	0	36	0.0	-63.29	312.14	0.93	-62.36
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006633	0	36	0.0	-44.52	311.90	1.07	-43.45
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006634	0	36	0.0	-45.30	311.90	1.07	-44.23
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006635	0	35	-1.0	-51.36	309.67	0.70	-50.66
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006635	1	36	0.0	-46.59	312.75	1.03	-45.56
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006636	0	35	0.0	-45.42	322.36	2.92	-42.50
C#CCNCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006636	1	34	-1.0	-51.55	319.38	1.55	-50.00
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006637	0	36	0.0	-43.99	311.81	2.09	-41.90
O=C([N-]S(=O)(=O)CCC1=CC=CC=C1F)C1=CC[NH2+]C1	REAL250005006638	0	35	0.0	-68.04	311.95	2.19	-65.85
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006639	0	33	-1.0	-52.59	304.43	1.23	-51.36
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006640	0	33	-1.0	-54.04	303.73	1.25	-52.79
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006641	0	32	-1.0	-47.01	296.94	0.04	-46.97
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1F	REAL250005006642	0	34	0.0	-65.03	305.09	1.00	-64.03
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006643	0	41	-1.0	-48.81	328.22	1.09	-47.72
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006643	1	42	0.0	-43.30	331.33	1.42	-41.88
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006644	0	41	-1.0	-48.74	328.22	1.10	-47.64
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006644	1	42	0.0	-43.54	331.33	1.42	-42.12
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006645	0	42	0.0	-41.38	331.76	1.77	-39.61
CC(CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1)C1CC1	REAL250005006646	0	40	0.0	-39.94	317.28	2.36	-37.58
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006647	0	42	0.0	-41.08	331.76	1.77	-39.31
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1)C1CC1	REAL250005006648	0	43	0.0	-37.43	333.71	3.15	-34.28
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21)C1CC1	REAL250005006649	0	41	0.0	-72.03	328.34	1.89	-70.14
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCCC1	REAL250005006650	0	43	0.0	-48.30	330.85	3.00	-45.30
CC(CS(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2)C1CC1	REAL250005006651	0	41	0.0	-47.47	321.02	2.79	-44.68
CC(CS(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N)C1CC1	REAL250005006652	0	36	-1.0	-52.71	309.22	1.15	-51.56
CC(CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2)C1CC1	REAL250005006653	0	38	0.0	-48.56	307.45	1.89	-46.67
CC(CS(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2)C1CC1	REAL250005006654	0	41	0.0	-46.63	322.49	2.45	-44.18
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006655	0	39	-1.0	-45.11	325.85	1.20	-43.91
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006655	1	40	0.0	-44.68	326.99	1.49	-43.19
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006656	0	45	0.0	-41.35	353.27	2.55	-38.80
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006657	0	45	0.0	-41.12	353.26	2.55	-38.57
CC(CS(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1)C1CC1	REAL250005006658	0	43	0.0	-59.34	340.08	3.16	-56.18
CC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C)C1CC1	REAL250005006659	0	40	0.0	-55.44	317.94	2.03	-53.41
CC(CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1)C1CC1	REAL250005006660	0	41	0.0	-72.84	321.98	3.01	-69.83
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006661	0	39	0.0	-67.42	309.84	0.79	-66.63
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006662	0	45	0.0	-66.02	340.21	1.62	-64.40
CC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C)C1CC1	REAL250005006663	0	43	0.0	-57.91	333.07	2.30	-55.61
CC(CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1)C1CC1	REAL250005006664	0	37	0.0	-47.85	304.29	0.66	-47.19
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006665	0	39	0.0	-60.78	305.11	0.54	-60.24
CC(CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1)C1CC1	REAL250005006666	0	38	0.0	-79.31	311.97	1.22	-78.09
CC(CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C)C1CC1	REAL250005006667	0	40	0.0	-41.95	317.57	1.78	-40.17
CC(C)C(C(=O)[N-]S(=O)(=O)CC(C)C1CC1)C(C)[NH3+]	REAL250005006668	0	45	0.0	-52.00	340.41	2.34	-49.66
CC(CS(=O)(=O)[N-]C(=O)C(N)CCCC#N)C1CC1	REAL250005006669	0	39	-1.0	-50.16	331.94	1.12	-49.04
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)C1CC1	REAL250005006669	1	40	0.0	-50.35	335.03	1.45	-48.90
CC(CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C)C1CC1	REAL250005006670	0	43	0.0	-72.54	331.37	1.81	-70.73
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCC[NH2+]1	REAL250005006671	0	43	0.0	-46.78	331.81	3.48	-43.30
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C1	REAL250005006672	0	40	0.0	-59.27	322.03	2.36	-56.91
CC(CS(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1)C1CC1	REAL250005006673	0	37	0.0	-77.24	316.91	0.57	-76.67
CC(CS(=O)(=O)[N-]C(=O)C1=COC(CN)=C1)C1CC1	REAL250005006673	1	36	-1.0	-52.81	313.45	0.16	-52.65
CC(CS(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C)C1CC1	REAL250005006674	0	36	-1.0	-48.26	304.09	0.64	-47.62
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006675	0	40	0.0	-68.55	322.38	0.14	-68.41
CC(CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1)C1CC1	REAL250005006676	0	40	0.0	-60.22	322.78	1.44	-58.78
CC(CS(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2)C1CC1	REAL250005006677	0	41	0.0	-83.38	333.09	1.94	-81.44
CC(CS(=O)(=O)[N-]C(=O)C#CC1CC[NH2+]CC1)C1CC1	REAL250005006678	0	42	0.0	-81.77	344.52	3.58	-78.19
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006679	0	43	0.0	-56.03	337.14	2.85	-53.18
CC(CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1)C1CC1	REAL250005006680	0	40	0.0	-70.58	322.20	1.37	-69.21
CC(CS(=O)(=O)[N-]C(=O)C(F)C1CC[NH2+]C1)C1CC1	REAL250005006681	0	40	0.0	-52.35	321.05	2.14	-50.21
CC(CS(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+])C1CC1	REAL250005006682	0	41	0.0	-50.45	324.77	-0.62	-51.07
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006683	0	42	-1.0	-46.72	346.13	-0.13	-46.85
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+])C1CC1	REAL250005006684	0	40	0.0	-38.58	312.78	1.40	-37.18
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1)C1CC1	REAL250005006685	0	43	0.0	-67.63	336.36	1.82	-65.81
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+])C1CC1	REAL250005006686	0	43	0.0	-45.79	325.67	1.80	-43.99
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1)C1CC1	REAL250005006687	0	43	0.0	-56.84	330.02	1.60	-55.24
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+])C1CC1	REAL250005006688	0	43	0.0	-68.70	337.40	1.88	-66.82
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1)C1CC1	REAL250005006689	0	43	0.0	-63.08	336.94	2.87	-60.21
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+])C1CC1	REAL250005006690	0	37	0.0	-56.44	301.25	0.76	-55.68
CC(CS(=O)(=O)[N-]C(=O)C1CC2C=CC1[NH2+]C2)C1CC1	REAL250005006691	0	42	0.0	-58.90	327.41	2.93	-55.97
CC(CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+])C1CC1	REAL250005006692	0	41	0.0	-63.26	323.63	0.78	-62.48
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21)C1CC1	REAL250005006693	0	38	0.0	-43.60	303.17	1.98	-41.62
CC(CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+])C1CC1	REAL250005006694	0	38	0.0	-47.08	304.10	0.52	-46.56
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006695	0	36	-1.0	-44.19	321.00	0.96	-43.23
CC(CS(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1)C1CC1	REAL250005006696	0	43	0.0	-52.57	349.76	3.66	-48.91
CC(CS(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1)C1CC1	REAL250005006697	0	35	-1.0	-55.18	304.04	-3.39	-58.57
CC(CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1)C1CC1	REAL250005006697	1	36	0.0	-55.56	307.51	-2.99	-58.55
CC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H](C[NH3+])C1(F)F)C1CC1	REAL250005006698	0	37	0.0	-57.96	312.71	0.88	-57.08
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2)C1CC1	REAL250005006699	0	38	0.0	-39.55	299.62	2.11	-37.44
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C)C1CC1	REAL250005006700	0	43	0.0	-53.18	337.23	2.72	-50.46
CC(CS(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12)C1CC1	REAL250005006701	0	41	0.0	-34.50	313.02	3.43	-31.07
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2)C1CC1	REAL250005006702	0	41	0.0	-58.60	316.42	2.23	-56.37
CC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2)C1CC1	REAL250005006703	0	41	0.0	-47.33	322.79	2.96	-44.37
CC(CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1)C1CC1	REAL250005006704	0	37	0.0	-41.03	297.01	1.60	-39.43
CC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1)C1CC1	REAL250005006705	0	40	0.0	-65.30	315.74	2.17	-63.13
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1)C1CC1	REAL250005006706	0	36	-1.0	-54.66	307.95	2.31	-52.35
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1)C1CC1	REAL250005006707	0	36	-1.0	-55.26	307.82	2.32	-52.94
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])C=C1)C1CC1	REAL250005006708	0	40	0.0	-86.71	333.67	2.48	-84.23
CC(CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1)C1CC1	REAL250005006709	0	40	0.0	-60.47	315.62	2.15	-58.32
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006710	0	38	-1.0	-48.36	305.69	0.79	-47.57
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006710	1	39	0.0	-43.73	308.78	1.11	-42.62
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006711	0	41	-1.0	-48.51	327.07	1.36	-47.15
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006711	1	42	0.0	-43.33	331.33	1.42	-41.91
CC(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])C1CC1	REAL250005006712	0	39	0.0	-71.14	317.66	0.97	-70.17
CC(CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O)C1CC1	REAL250005006713	0	36	-1.0	-48.23	307.32	-4.03	-52.26
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N)C1CC1	REAL250005006714	0	36	-1.0	-50.38	303.23	2.60	-47.78
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006715	0	45	0.0	-43.30	344.76	3.27	-40.03
CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)C1=CC=CC=C1)C1CC1	REAL250005006716	0	39	-1.0	-47.82	327.56	2.07	-45.75
CC(CS(=O)(=O)[N-]C(=O)CCCCCC[NH3+])C1CC1	REAL250005006717	0	45	0.0	-75.51	360.66	2.53	-72.98
CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)C1CC1	REAL250005006718	0	41	-1.0	-45.43	322.14	1.30	-44.13
CC(CS(=O)(=O)[N-]C(=O)C1(N)CCCC1)C1CC1	REAL250005006719	0	39	-1.0	-47.79	312.82	1.04	-46.75
CC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1)C1CC1	REAL250005006719	1	40	0.0	-51.21	316.73	1.25	-49.96
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CC(C[NH3+])=C1)C1CC1	REAL250005006720	0	40	0.0	-76.46	333.67	2.47	-73.99
CC(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])C1CC1	REAL250005006721	0	42	0.0	-73.13	339.16	1.75	-71.38
CC1=CC=C(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C=C1N	REAL250005006722	0	39	-1.0	-55.13	325.71	3.07	-52.06
CC1=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=CC=C1N	REAL250005006723	0	39	-1.0	-56.24	325.60	3.08	-53.16
CC(CS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=C1)C1CC1	REAL250005006724	0	39	-1.0	-50.58	330.33	2.90	-47.68
CC(CS(=O)(=O)[N-]C(=O)CC1=CC=CC(N)=C1)C1CC1	REAL250005006725	0	39	-1.0	-50.60	330.33	2.89	-47.71
CC(CS(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1)C1CC1	REAL250005006726	0	43	0.0	-63.18	333.40	2.87	-60.31
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1)C1CC1	REAL250005006727	0	38	0.0	-41.72	307.15	2.23	-39.49
CC(CS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1)C1CC1	REAL250005006728	0	39	-1.0	-50.39	315.03	1.38	-49.01
CC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1)C1CC1	REAL250005006728	1	40	0.0	-47.80	318.66	1.72	-46.08
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006729	0	41	-1.0	-46.84	328.67	1.29	-45.55
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006729	1	42	0.0	-47.48	329.35	1.50	-45.98
CC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1)C1CC1	REAL250005006730	0	37	0.0	-54.18	296.87	1.41	-52.77
CC(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C1CC1	REAL250005006731	0	37	0.0	-65.42	312.08	-2.76	-68.18
CC(CS(=O)(=O)[N-]C(=O)CNC(=O)CN)C1CC1	REAL250005006731	1	36	-1.0	-45.85	308.78	-3.16	-49.01
CC(CS(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1)C1CC1	REAL250005006732	0	42	0.0	-62.68	329.16	0.03	-62.65
CC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1)C1CC1	REAL250005006733	0	40	0.0	-40.73	328.21	3.11	-37.62
CC(CS(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1)C1CC1	REAL250005006734	0	43	0.0	-59.11	329.83	1.63	-57.48
CC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1)C1CC1	REAL250005006735	0	40	0.0	-51.51	328.07	2.82	-48.69
CC(CS(=O)(=O)[N-]C(=O)CNC1=CC=CC=C1)C1CC1	REAL250005006736	0	39	-1.0	-45.99	328.12	3.32	-42.67
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006737	0	39	0.0	-38.91	313.70	2.07	-36.84
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006738	0	42	0.0	-51.57	335.25	2.64	-48.93
CC(CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1)C1CC1	REAL250005006739	0	37	0.0	-38.83	306.52	2.27	-36.56
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1)C1CC1	REAL250005006740	0	40	0.0	-39.43	315.90	2.45	-36.98
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006741	0	39	-1.0	-45.90	336.27	1.09	-44.81
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006741	1	40	0.0	-46.94	337.41	1.40	-45.54
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006742	0	38	-1.0	-45.58	306.78	0.48	-45.10
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006742	1	39	0.0	-43.72	308.79	1.11	-42.61
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1)C1CC1	REAL250005006743	0	37	0.0	-41.00	296.84	1.59	-39.41
CC(CS(=O)(=O)[N-]C(=O)[C@H](N)C1=CC=CC=C1)C1CC1	REAL250005006744	0	39	-1.0	-47.81	327.58	2.07	-45.74
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1)C1CC1	REAL250005006745	0	40	0.0	-39.42	315.92	2.45	-36.97
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006746	0	39	-1.0	-46.00	336.28	1.09	-44.91
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006746	1	40	0.0	-47.22	337.41	1.40	-45.82
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006747	0	38	-1.0	-45.58	306.40	0.47	-45.11
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006747	1	39	0.0	-43.91	308.79	1.11	-42.80
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006748	0	41	-1.0	-48.51	323.70	1.43	-47.08
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006748	1	42	0.0	-44.15	326.79	1.75	-42.40
CC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21)C1CC1	REAL250005006749	0	38	0.0	-70.28	309.84	2.22	-68.06
CC(CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1)C1CC1	REAL250005006750	0	40	0.0	-38.81	317.27	2.48	-36.33
CC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1)C1CC1	REAL250005006751	0	38	0.0	-63.53	307.99	0.87	-62.66
CC(CS(=O)(=O)[N-]C(=O)C1CNCCO1)C1CC1	REAL250005006751	1	37	-1.0	-51.36	304.81	-0.49	-51.85
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1)C1CC1	REAL250005006752	0	37	0.0	-65.54	301.15	0.59	-64.95
CCCC(N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006753	0	38	-1.0	-45.20	313.04	0.63	-44.57
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006753	1	39	0.0	-43.97	314.17	0.93	-43.04
CC(CS(=O)(=O)[N-]C(=O)C1CSCN1)C1CC1	REAL250005006754	0	34	-1.0	-47.10	296.24	0.23	-46.87
CC(CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1)C1CC1	REAL250005006754	1	35	0.0	-40.02	298.78	1.43	-38.59
COCCC(N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006755	0	39	-1.0	-49.52	323.26	-1.10	-50.62
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006755	1	40	0.0	-46.17	326.35	-0.77	-46.94
CCCCC(N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006756	0	41	-1.0	-48.55	332.59	1.38	-47.17
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006756	1	42	0.0	-44.00	335.67	1.71	-42.29
CC(CS(=O)(=O)[N-]C(=O)C(N)C1=CC=CC=C1)C1CC1	REAL250005006757	0	39	-1.0	-47.84	327.56	2.08	-45.76
CC(CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1)C1CC1	REAL250005006758	0	43	0.0	-65.54	333.40	2.86	-62.68
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1)C1CC1	REAL250005006759	0	43	0.0	-53.77	329.64	2.54	-51.23
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1)C1CC1	REAL250005006760	0	43	0.0	-43.39	329.45	2.78	-40.61
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1)C1CC1	REAL250005006761	0	40	0.0	-49.96	317.01	1.96	-48.00
CCC1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC[NH2+]C1	REAL250005006762	0	43	0.0	-54.28	329.97	3.23	-51.05
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1)C1CC1	REAL250005006763	0	43	0.0	-76.93	336.53	1.84	-75.09
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1)C1CC1	REAL250005006764	0	43	0.0	-59.12	329.83	1.63	-57.49
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006765	0	42	0.0	-40.83	326.92	1.51	-39.32
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1)C1CC1	REAL250005006766	0	35	-1.0	-51.86	302.81	1.40	-50.46
CC(CS(=O)(=O)[N-]C(=O)C1(N)CCC1)C1CC1	REAL250005006767	0	36	-1.0	-47.12	296.62	0.43	-46.69
CC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1)C1CC1	REAL250005006767	1	37	0.0	-51.25	298.06	0.70	-50.55
CC(CS(=O)(=O)[N-]C(=O)C1COCCN1)C1CC1	REAL250005006768	0	37	-1.0	-46.66	304.08	-1.34	-48.00
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1)C1CC1	REAL250005006769	0	40	0.0	-45.57	316.16	2.17	-43.40
CC(CS(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1)C1CC1	REAL250005006770	0	41	0.0	-39.69	324.78	0.75	-38.94
CC(CS(=O)(=O)[N-]C(=O)CC1COCCN1)C1CC1	REAL250005006770	1	40	-1.0	-46.93	321.72	-0.54	-47.47
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1)C1CC1	REAL250005006771	0	37	-1.0	-46.73	304.09	-1.34	-48.07
CC(CS(=O)(=O)[N-]C(=O)C1=CN=C(N)S1)C1CC1	REAL250005006772	0	32	-1.0	-52.15	294.25	0.46	-51.69
CC(CS(=O)(=O)[N-]C(=O)COCC[NH3+])C1CC1	REAL250005006773	0	37	0.0	-61.70	308.46	-0.27	-61.97
CC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C1CC1	REAL250005006774	0	42	0.0	-62.58	330.52	1.35	-61.23
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006775	0	39	0.0	-64.26	314.13	0.91	-63.35
CC(CS(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1)C1CC1	REAL250005006776	0	43	0.0	-38.28	327.83	2.85	-35.43
CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C1CC1	REAL250005006777	0	39	0.0	-58.79	306.73	0.47	-58.32
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1O)C1CC1	REAL250005006778	0	37	-1.0	-56.68	316.58	0.70	-55.98
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1)C1CC1	REAL250005006779	0	37	0.0	-79.96	316.60	0.57	-79.39
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1)C1CC1	REAL250005006779	1	36	-1.0	-53.93	313.14	0.16	-53.77
CC(CS(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2)C1CC1	REAL250005006780	0	41	0.0	-46.10	322.44	2.35	-43.75
CC(CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1)C1CC1	REAL250005006781	0	37	0.0	-56.53	304.34	1.47	-55.06
CC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C)C1CC1	REAL250005006782	0	42	0.0	-60.49	328.71	-0.28	-60.77
CC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1)C1CC1	REAL250005006783	0	40	0.0	-39.87	317.57	1.95	-37.92
COCC(N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006784	0	36	-1.0	-44.37	304.51	-1.91	-46.28
CC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2)C1CC1	REAL250005006785	0	41	0.0	-58.77	327.87	2.54	-56.23
CC(CS(=O)(=O)[N-]C(=O)C(N)CC(F)F)C1CC1	REAL250005006786	0	35	-1.0	-44.28	302.99	0.29	-43.99
CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C1CC1	REAL250005006787	0	42	0.0	-68.24	321.11	1.30	-66.94
CC(CS(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2)C1CC1	REAL250005006788	0	41	0.0	-69.91	329.67	2.71	-67.20
CC(CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1)C1CC1	REAL250005006789	0	37	0.0	-54.14	299.59	1.11	-53.03
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006790	0	37	0.0	-62.68	306.98	-0.54	-63.22
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006791	0	35	0.0	-42.81	302.28	2.05	-40.76
C#CCNCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006791	1	34	-1.0	-48.75	299.30	0.68	-48.07
CC(CS(=O)(=O)[N-]C(=O)C1=CN=C(C[NH3+])N=C1)C1CC1	REAL250005006792	0	38	0.0	-69.10	324.01	-0.32	-69.42
CC(CS(=O)(=O)[N-]C(=O)C1=CN=C(CN)N=C1)C1CC1	REAL250005006792	1	37	-1.0	-46.03	320.54	-0.72	-46.75
CC(CS(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C)C1CC1	REAL250005006793	0	36	-1.0	-48.24	308.13	1.27	-46.97
CC(CS(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1)C1CC1	REAL250005006794	0	36	-1.0	-58.54	311.32	0.75	-57.79
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006795	0	39	-1.0	-53.29	323.96	2.93	-50.36
CC(CS(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)C1CC1	REAL250005006796	0	44	0.0	-61.02	347.54	1.12	-59.90
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006797	0	44	-1.0	-48.67	345.36	2.05	-46.62
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006797	1	45	0.0	-45.10	348.65	2.32	-42.78
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006798	0	42	0.0	-40.14	335.82	2.99	-37.15
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CCC1	REAL250005006799	0	40	0.0	-48.62	316.09	2.41	-46.21
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006800	0	39	0.0	-39.62	313.41	2.06	-37.56
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006801	0	42	0.0	-39.19	334.91	2.82	-36.37
CC(CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1)C1CC1	REAL250005006802	0	40	0.0	-37.48	323.40	2.79	-34.69
CC(CS(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1)C1CC1	REAL250005006803	0	41	0.0	-68.97	327.69	1.44	-67.53
CC(CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C)C1CC1	REAL250005006804	0	43	0.0	-56.47	332.28	2.74	-53.73
CC(CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1)C1CC1	REAL250005006805	0	40	0.0	-63.99	317.17	2.18	-61.81
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1)C1CC1	REAL250005006806	0	38	0.0	-63.53	307.83	0.87	-62.66
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1)C1CC1	REAL250005006806	1	37	-1.0	-51.37	304.83	-0.49	-51.86
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1)C1CC1	REAL250005006807	0	35	-1.0	-56.27	303.85	1.29	-54.98
CC(CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1)C1CC1	REAL250005006808	0	40	0.0	-43.75	316.63	1.31	-42.44
CC(CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1)C1CC1	REAL250005006809	0	41	0.0	-44.90	321.82	0.63	-44.27
CC(CS(=O)(=O)[N-]C(=O)C1(C)CNCCO1)C1CC1	REAL250005006809	1	40	-1.0	-46.18	318.73	-0.73	-46.91
CC(CS(=O)(=O)[N-]C(=O)C(N)CC1CC1)C1CC1	REAL250005006810	0	39	-1.0	-45.27	323.66	1.36	-43.91
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1)C1CC1	REAL250005006810	1	40	0.0	-43.84	324.11	1.72	-42.12
CC(CS(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1)C1CC1	REAL250005006811	0	43	0.0	-65.40	339.60	2.95	-62.45
CC(CS(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1)C1CC1	REAL250005006812	0	34	-1.0	-54.54	298.57	-0.58	-55.12
C=CCCCC(N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006813	0	42	-1.0	-45.02	347.35	1.98	-43.04
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006813	1	43	0.0	-44.53	348.48	2.28	-42.25
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1)C1CC1	REAL250005006814	0	38	0.0	-63.56	307.98	0.87	-62.69
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1)C1CC1	REAL250005006814	1	37	-1.0	-51.57	304.63	-0.49	-52.06
CC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)C1CC1	REAL250005006815	0	45	0.0	-39.70	340.32	2.01	-37.69
CC(CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1)C1CC1	REAL250005006816	0	43	0.0	-54.51	329.59	2.65	-51.86
CC(CS(=O)(=O)[N-]C(=O)C(N)C1CCC1)C1CC1	REAL250005006817	0	39	-1.0	-46.01	318.90	1.10	-44.91
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1)C1CC1	REAL250005006817	1	40	0.0	-44.84	320.55	1.50	-43.34
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006818	0	39	0.0	-55.80	313.79	1.94	-53.86
CC(CS(=O)(=O)[N-]C(=O)CC1=CC=CC=C1N)C1CC1	REAL250005006819	0	39	-1.0	-48.77	326.94	2.99	-45.78
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006820	0	39	0.0	-40.83	310.59	1.92	-38.91
CC(CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1)C1CC1	REAL250005006821	0	37	0.0	-64.06	300.40	0.56	-63.50
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1)C1CC1	REAL250005006822	0	43	0.0	-47.92	328.50	2.94	-44.98
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C1CC1	REAL250005006823	0	39	0.0	-61.72	308.34	0.69	-61.03
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1)C1CC1	REAL250005006824	0	35	-1.0	-57.85	303.71	0.43	-57.42
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1C[NH3+])C1CC1	REAL250005006825	0	40	0.0	-42.63	325.12	2.51	-40.12
CC(CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1)C1CC1	REAL250005006826	0	43	0.0	-69.44	327.06	2.63	-66.81
CC(CS(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1)C1CC1	REAL250005006827	0	43	0.0	-40.15	337.22	2.97	-37.18
CC(CS(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1)C1CC1	REAL250005006828	0	43	0.0	-55.71	326.34	2.88	-52.83
CC(CS(=O)(=O)[N-]C(=O)C1=CC=NC(C[NH3+])=C1)C1CC1	REAL250005006829	0	39	0.0	-68.14	329.01	0.64	-67.50
CC(CS(=O)(=O)[N-]C(=O)C1=CC=NC(CN)=C1)C1CC1	REAL250005006829	1	38	-1.0	-49.15	325.54	0.23	-48.92
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006830	0	42	0.0	-66.00	339.40	2.84	-63.16
CC(CS(=O)(=O)[N-]C(=O)CC1=CC=C(N)C=N1)C1CC1	REAL250005006831	0	38	-1.0	-56.41	323.82	1.27	-55.14
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)=C1	REAL250005006832	0	39	-1.0	-54.79	327.85	3.23	-51.56
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006833	0	44	-1.0	-48.72	350.16	1.90	-46.82
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006833	1	45	0.0	-44.14	353.24	2.23	-41.91
CC(CS(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+])C1CC1	REAL250005006834	0	43	0.0	-55.10	332.62	1.67	-53.43
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)C1CC1	REAL250005006835	0	45	0.0	-39.45	340.32	2.00	-37.45
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1)C1CC1	REAL250005006836	0	34	-1.0	-46.40	296.43	0.07	-46.33
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1)C1CC1	REAL250005006836	1	35	0.0	-38.29	296.83	1.44	-36.85
CC(CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C)C1CC1	REAL250005006837	0	40	0.0	-43.13	313.04	2.23	-40.90
CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)C1CC1	REAL250005006838	0	36	-1.0	-49.76	304.84	-4.01	-53.77
CC(CS(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1)C1CC1	REAL250005006839	0	42	-1.0	-51.55	333.38	1.69	-49.86
CC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1)C1CC1	REAL250005006839	1	43	0.0	-51.35	336.54	1.92	-49.43
CC(CS(=O)(=O)[N-]C(=O)C(N)C1CCOC1)C1CC1	REAL250005006840	0	40	-1.0	-48.49	324.00	-0.70	-49.19
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1)C1CC1	REAL250005006840	1	41	0.0	-52.02	320.50	-0.24	-52.26
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006841	0	45	0.0	-40.77	344.93	2.15	-38.62
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006842	0	38	-1.0	-47.02	322.63	-0.12	-47.14
CC(CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+])C1CC1	REAL250005006843	0	38	0.0	-38.78	303.92	-1.23	-40.01
CC(CS(=O)(=O)[N-]C(=O)C1C2NCCOC21)C1CC1	REAL250005006844	0	38	-1.0	-51.35	303.94	-0.27	-51.62
CC(CS(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21)C1CC1	REAL250005006844	1	39	0.0	-47.39	306.85	0.68	-46.71
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006845	0	40	0.0	-39.87	324.71	-0.67	-40.54
CC(CS(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21)C1CC1	REAL250005006846	0	41	0.0	-58.43	324.50	2.92	-55.51
CC(CS(=O)(=O)[N-]C(=O)C(N)C1CC1)C1CC1	REAL250005006847	0	36	-1.0	-49.43	301.13	0.58	-48.85
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1)C1CC1	REAL250005006847	1	37	0.0	-46.49	300.23	0.90	-45.59
CC(CS(=O)(=O)[N-]C(=O)C1(N)CCCC1C)C1CC1	REAL250005006848	0	42	-1.0	-47.54	328.24	1.58	-45.96
CC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C)C1CC1	REAL250005006848	1	43	0.0	-52.33	330.70	1.84	-50.49
CC(CS(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C)C1CC1	REAL250005006849	0	43	0.0	-59.11	332.32	2.35	-56.76
CC(CS(=O)(=O)[N-]C(=O)C1=CN=CC(C[NH3+])=C1)C1CC1	REAL250005006850	0	39	0.0	-75.59	328.69	0.66	-74.93
COC1CC(N)(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C1	REAL250005006851	0	40	-1.0	-52.49	328.68	-0.58	-53.07
COC1CC([NH3+])(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C1	REAL250005006851	1	41	0.0	-48.26	331.42	-0.37	-48.63
CC(CS(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1)C1CC1	REAL250005006852	0	41	0.0	-62.81	321.34	0.23	-62.58
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006853	0	39	0.0	-67.30	313.33	0.69	-66.61
CC(CS(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1)C1CC1	REAL250005006854	0	43	0.0	-59.48	340.09	3.16	-56.32
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)CC1	REAL250005006855	0	37	0.0	-49.01	302.65	2.16	-46.85
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006856	0	41	-1.0	-45.19	334.53	1.42	-43.77
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006856	1	42	0.0	-43.95	335.67	1.71	-42.24
CC(CS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1)C1CC1	REAL250005006857	0	35	-1.0	-50.51	303.19	1.42	-49.09
CC(CS(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1)C1CC1	REAL250005006858	0	40	-1.0	-49.94	322.46	-2.40	-52.34
CC(CS(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1)C1CC1	REAL250005006858	1	41	0.0	-49.97	325.77	-2.14	-52.11
CC(CS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1)C1CC1	REAL250005006859	0	39	-1.0	-45.22	314.43	1.51	-43.71
CC(CS(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2)C1CC1	REAL250005006860	0	39	0.0	-45.62	314.33	0.01	-45.61
CC(CS(=O)(=O)[N-]C(=O)C12COC(CN1)C2)C1CC1	REAL250005006860	1	38	-1.0	-48.12	310.97	-1.21	-49.33
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1)C1CC1	REAL250005006861	0	40	0.0	-68.23	318.31	1.19	-67.04
CC(CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1)C1CC1	REAL250005006862	0	35	0.0	-65.68	291.87	1.32	-64.36
CC(CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1)C1CC1	REAL250005006863	0	38	0.0	-65.18	307.05	2.22	-62.96
C=CCC(N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006864	0	36	-1.0	-44.79	304.82	0.38	-44.41
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006864	1	37	0.0	-43.53	305.91	0.71	-42.82
CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C1CC1	REAL250005006865	0	36	-1.0	-52.85	298.70	-3.34	-56.19
CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C1CC1	REAL250005006866	0	36	-1.0	-52.85	298.70	-3.34	-56.19
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1)C1CC1	REAL250005006867	0	40	0.0	-57.09	315.97	2.14	-54.95
CC(CS(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1)C1CC1	REAL250005006868	0	41	0.0	-68.80	333.39	1.80	-67.00
CC(CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1)C1CC1	REAL250005006869	0	37	0.0	-51.64	312.99	0.46	-51.18
CC(CS(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1)C1CC1	REAL250005006869	1	36	-1.0	-49.56	309.53	0.06	-49.50
CC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1)C1CC1	REAL250005006870	0	43	0.0	-47.29	330.29	2.69	-44.60
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006871	0	37	-1.0	-46.28	314.44	2.40	-43.88
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C1	REAL250005006872	0	40	-1.0	-47.28	329.11	-0.42	-47.70
CO[C@H]1C[C@]([NH3+])(C(=O)[N-]S(=O)(=O)CC(C)C2CC2)C1	REAL250005006872	1	41	0.0	-48.37	331.61	-0.37	-48.74
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C)C1CC1	REAL250005006873	0	43	0.0	-42.06	325.89	2.90	-39.16
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1)C1CC1	REAL250005006874	0	43	0.0	-61.04	336.65	2.75	-58.29
CC(CS(=O)(=O)[N-]C(=O)CSCC[NH3+])C1CC1	REAL250005006875	0	37	0.0	-74.11	319.19	0.76	-73.35
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1)C1CC1	REAL250005006876	0	40	0.0	-39.88	317.57	1.95	-37.93
CC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1)C1CC1	REAL250005006877	0	40	0.0	-40.41	321.75	1.75	-38.66
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]1C[C@H](F)C[NH2+]1)C1CC1	REAL250005006878	0	40	0.0	-39.90	323.81	2.56	-37.34
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1)C1CC1	REAL250005006879	0	43	0.0	-41.88	330.56	2.97	-38.91
CC(CS(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1)C1CC1	REAL250005006880	0	37	0.0	-48.87	311.38	0.40	-48.47
CC(CS(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1)C1CC1	REAL250005006881	0	43	0.0	-44.23	329.69	2.73	-41.50
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006882	0	41	-1.0	-50.15	320.02	1.00	-49.15
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006882	1	42	0.0	-47.71	322.07	1.32	-46.39
CC(CS(=O)(=O)[N-]C(=O)C1(CF)CC[NH2+]C1)C1CC1	REAL250005006883	0	40	0.0	-55.40	322.92	2.02	-53.38
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1)C1CC1	REAL250005006884	0	43	0.0	-44.26	329.52	2.72	-41.54
CC(CS(=O)(=O)[N-]C(=O)CCOCC[NH3+])C1CC1	REAL250005006885	0	40	0.0	-67.01	329.42	-0.43	-67.44
CC(CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2)C1CC1	REAL250005006886	0	41	0.0	-42.70	325.80	3.01	-39.69
CC(CS(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1)C1CC1	REAL250005006887	0	36	-1.0	-54.03	311.08	0.32	-53.71
CC(CS(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1)C1CC1	REAL250005006888	0	41	0.0	-68.38	333.32	1.84	-66.54
CC(CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C1CC1	REAL250005006889	0	40	0.0	-66.57	325.10	1.39	-65.18
CC(CS(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1)C1CC1	REAL250005006890	0	43	0.0	-72.50	343.97	2.15	-70.35
CC(CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1)C1CC1	REAL250005006891	0	40	0.0	-69.08	321.80	1.30	-67.78
CC(CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1)C1CC1	REAL250005006892	0	40	0.0	-54.40	319.00	1.18	-53.22
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006893	0	38	-1.0	-43.63	322.62	-0.02	-43.65
COC(=O)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006893	1	39	0.0	-37.99	325.82	0.31	-37.68
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1)C1CC1	REAL250005006894	0	43	0.0	-37.19	336.93	3.13	-34.06
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006895	0	42	0.0	-63.16	332.58	1.72	-61.44
CC(CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1)C1CC1	REAL250005006896	0	40	0.0	-63.54	323.06	1.62	-61.92
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006897	0	39	0.0	-52.55	318.08	2.11	-50.44
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1)C1CC1	REAL250005006898	0	43	0.0	-67.63	336.36	1.82	-65.81
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006899	0	39	-1.0	-47.83	322.01	-0.95	-48.78
CC(CS(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1)C1CC1	REAL250005006900	0	43	0.0	-65.11	336.19	2.63	-62.48
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1)C1CC1	REAL250005006901	0	43	0.0	-40.15	338.32	2.69	-37.46
CC(CS(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1)C1CC1	REAL250005006902	0	43	0.0	-41.16	338.20	2.63	-38.53
CC(CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1)C1CC1	REAL250005006903	0	41	0.0	-48.55	325.89	-0.05	-48.60
CC(CS(=O)(=O)[N-]C(=O)C1(N)CC=CC1)C1CC1	REAL250005006904	0	37	-1.0	-47.47	305.37	0.92	-46.55
CC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1)C1CC1	REAL250005006904	1	38	0.0	-49.69	308.80	1.17	-48.52
CC(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C1CC1	REAL250005006905	0	36	0.0	-65.92	302.63	0.22	-65.70
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006906	0	45	0.0	-68.38	344.49	2.30	-66.08
CC(CS(=O)(=O)[N-]C(=O)C(N)C1CCCC1)C1CC1	REAL250005006907	0	42	-1.0	-49.89	328.95	1.77	-48.12
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1)C1CC1	REAL250005006907	1	43	0.0	-45.42	335.65	2.24	-43.18
CC(CS(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N)C1CC1	REAL250005006908	0	36	-1.0	-57.55	309.12	0.14	-57.41
CC(CS(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1)C1CC1	REAL250005006909	0	43	0.0	-63.32	336.30	1.70	-61.62
CCOCCC(N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006910	0	42	-1.0	-46.09	347.07	-0.11	-46.20
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006910	1	43	0.0	-46.18	348.20	0.20	-45.98
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1)C1CC1	REAL250005006911	0	43	0.0	-40.24	338.17	2.68	-37.56
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1)C1CC1	REAL250005006912	0	41	0.0	-68.37	330.02	-0.42	-68.79
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006913	0	40	0.0	-52.07	330.88	2.66	-49.41
CC(CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1)C1CC1	REAL250005006914	0	43	0.0	-65.65	333.40	2.85	-62.80
CC(CS(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C)C1CC1	REAL250005006915	0	44	-1.0	-49.93	339.72	1.86	-48.07
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)C1CC1	REAL250005006915	1	45	0.0	-41.73	341.83	2.15	-39.58
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1)C1CC1	REAL250005006916	0	43	0.0	-67.69	336.35	1.82	-65.87
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006917	0	42	-1.0	-47.38	343.74	2.42	-44.96
CC(CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=CC=N1)C1CC1	REAL250005006918	0	39	0.0	-82.46	329.60	0.57	-81.89
CC(CS(=O)(=O)[N-]C(=O)[C@H](C)ON)C1CC1	REAL250005006919	0	33	-1.0	-51.37	283.65	0.38	-50.99
CC(CS(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1)C1CC1	REAL250005006920	0	35	-1.0	-52.73	307.63	-0.60	-53.33
CC(CS(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1)C1CC1	REAL250005006920	1	36	0.0	-82.51	311.10	-0.19	-82.70
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+])C1CC1	REAL250005006921	0	40	0.0	-59.08	317.21	1.14	-57.94
CSC(C)C(N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006922	0	39	-1.0	-46.84	326.58	0.85	-45.99
CC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2)C1CC1	REAL250005006923	0	38	0.0	-67.54	313.27	1.31	-66.23
CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)ON)C1CC1	REAL250005006924	0	33	-1.0	-49.93	284.35	0.37	-49.56
CC(CS(=O)(=O)[N-]C(=O)C1(C#N)CCCNC1)C1CC1	REAL250005006925	0	40	-1.0	-43.97	328.71	0.77	-43.20
CC(CS(=O)(=O)[N-]C(=O)C1(C#N)CCC[NH2+]C1)C1CC1	REAL250005006925	1	41	0.0	-54.21	331.54	2.09	-52.12
CC(CS(=O)(=O)[N-]C(=O)CCCON)C1CC1	REAL250005006926	0	36	-1.0	-49.70	305.89	0.21	-49.49
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006927	0	45	0.0	-41.14	348.91	2.28	-38.86
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1)C1CC1	REAL250005006928	0	41	0.0	-47.29	322.09	1.38	-45.91
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1)C1CC1	REAL250005006928	1	40	-1.0	-50.70	320.23	0.15	-50.55
CC(CS(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1)C1CC1	REAL250005006929	0	37	0.0	-68.64	315.35	-1.30	-69.94
CC(CS(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1)C1CC1	REAL250005006929	1	37	0.0	-85.06	315.25	-1.30	-86.36
CC(CS(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1)C1CC1	REAL250005006929	1	36	-1.0	-47.50	311.88	-1.71	-49.21
CC(CS(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1)C1CC1	REAL250005006930	0	43	0.0	-37.39	333.69	3.15	-34.24
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006931	0	36	-1.0	-44.33	304.51	-1.91	-46.24
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006932	0	42	0.0	-39.44	324.00	1.63	-37.81
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006933	0	42	0.0	-39.74	324.42	1.61	-38.13
CC(CS(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1)C1CC1	REAL250005006934	0	43	0.0	-37.45	333.70	3.15	-34.30
CC(CS(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2)C1CC1	REAL250005006935	0	41	0.0	-46.16	329.36	2.31	-43.85
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006936	0	45	0.0	-41.38	348.91	2.28	-39.10
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1)C1CC1	REAL250005006937	0	43	0.0	-65.70	333.42	2.86	-62.84
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)ON)C1CC1	REAL250005006938	0	36	-1.0	-51.88	299.81	1.11	-50.77
CC(CS(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2)C1CC1	REAL250005006939	0	41	0.0	-61.52	327.76	2.60	-58.92
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+])C1CC1	REAL250005006940	0	41	0.0	-43.79	316.71	-0.49	-44.28
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006941	0	39	0.0	-41.24	310.26	1.01	-40.23
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006942	0	39	0.0	-40.94	310.26	1.01	-39.93
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+])C1CC1	REAL250005006943	0	40	0.0	-53.60	317.38	1.16	-52.44
CC(CS(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2)C1CC1	REAL250005006944	0	39	0.0	-73.60	319.54	-1.02	-74.62
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006945	0	39	-1.0	-46.56	334.97	1.17	-45.39
CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CF)C1CC1	REAL250005006946	0	32	-1.0	-43.89	276.86	-0.83	-44.72
CCOCC(N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006947	0	39	-1.0	-44.55	326.37	-0.93	-45.48
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006948	0	38	-1.0	-48.65	311.08	0.60	-48.05
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006948	1	39	0.0	-43.98	314.17	0.93	-43.05
CC(CS(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1)C1CC1	REAL250005006949	0	43	0.0	-54.02	331.78	2.48	-51.54
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC(C)C1CC1	REAL250005006950	0	39	0.0	-68.97	318.50	0.75	-68.22
CC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C)C1CC1	REAL250005006951	0	40	0.0	-48.06	317.99	1.62	-46.44
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1)C1CC1	REAL250005006952	0	41	0.0	-56.84	323.73	1.47	-55.37
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21)C1CC1	REAL250005006953	0	41	0.0	-70.87	322.98	2.55	-68.32
CC(CS(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1)C1CC1	REAL250005006954	0	41	0.0	-66.95	328.93	-0.47	-67.42
CC(CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1)C1CC1	REAL250005006955	0	41	0.0	-68.93	321.93	2.88	-66.05
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1)C1CC1	REAL250005006956	0	40	0.0	-65.32	320.23	1.11	-64.21
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2)C1CC1	REAL250005006957	0	41	0.0	-69.15	332.10	2.02	-67.13
CC(CS(=O)(=O)[N-]C(=O)C1=COC2=C1CNC2)C1CC1	REAL250005006958	0	37	-1.0	-54.69	316.14	0.28	-54.41
CC(CS(=O)(=O)[N-]C(=O)C1=COC2=C1C[NH2+]C2)C1CC1	REAL250005006958	1	38	0.0	-69.95	319.61	1.78	-68.17
CC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C)C1CC1	REAL250005006959	0	43	0.0	-53.97	332.67	2.50	-51.47
CC(CS(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1)C1CC1	REAL250005006960	0	43	0.0	-66.44	338.03	1.74	-64.70
CC(CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1)C1CC1	REAL250005006961	0	41	0.0	-53.78	323.18	2.50	-51.28
CC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2)C1CC1	REAL250005006962	0	41	0.0	-55.03	327.33	2.62	-52.41
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@](F)(C[NH3+])C1)C1CC1	REAL250005006963	0	40	0.0	-77.56	326.70	1.33	-76.23
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@](F)(C[NH3+])C1)C1CC1	REAL250005006964	0	40	0.0	-68.98	328.01	1.38	-67.60
CC(CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2)C1CC1	REAL250005006965	0	38	0.0	-75.82	312.02	1.34	-74.48
CC(CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1)C1CC1	REAL250005006966	0	38	0.0	-57.57	307.42	2.02	-55.55
CC(CS(=O)(=O)[N-]C(=O)C1(N)CC(F)(F)C1)C1CC1	REAL250005006967	0	36	-1.0	-42.44	309.26	0.66	-41.78
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C)C1CC1	REAL250005006968	0	40	-1.0	-47.14	321.88	-0.25	-47.39
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C)C1CC1	REAL250005006968	1	41	0.0	-38.84	324.20	1.01	-37.83
CC(CS(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2)C1CC1	REAL250005006969	0	41	0.0	-40.59	319.46	2.66	-37.93
CC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1)C1CC1	REAL250005006970	0	40	0.0	-55.14	317.62	2.04	-53.10
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006971	0	36	0.0	-65.83	317.09	1.08	-64.75
CC(N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006972	0	32	-1.0	-48.09	291.84	-0.06	-48.15
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006972	1	33	0.0	-46.12	295.15	0.26	-45.86
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006973	0	35	-1.0	-48.39	310.52	0.74	-47.65
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006973	1	36	0.0	-44.61	313.60	1.07	-43.54
NOCC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006974	0	30	-1.0	-49.90	284.37	0.57	-49.33
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006975	0	33	0.0	-43.07	295.78	1.60	-41.47
NC1(C(=O)[N-]S(=O)(=O)CCC2=CC=CC(F)=C2)CC1	REAL250005006976	0	33	-1.0	-48.67	301.10	0.86	-47.81
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006977	0	36	0.0	-55.36	317.33	2.16	-53.20
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006978	0	36	0.0	-43.07	312.74	1.11	-41.96
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006979	0	32	-1.0	-44.78	291.84	-0.06	-44.84
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006979	1	33	0.0	-45.71	294.75	0.33	-45.38
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006980	0	36	0.0	-41.98	312.66	2.14	-39.84
C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006981	0	32	-1.0	-47.73	291.54	-0.00	-47.73
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006981	1	33	0.0	-45.72	294.77	0.33	-45.39
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006982	0	36	0.0	-41.58	317.46	2.46	-39.12
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006983	0	36	0.0	-41.98	312.66	2.13	-39.85
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006984	0	36	0.0	-61.16	312.98	0.97	-60.19
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006985	0	36	0.0	-43.05	312.74	1.11	-41.94
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006986	0	36	0.0	-42.67	312.74	1.11	-41.56
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006987	0	35	-1.0	-48.46	310.52	0.74	-47.72
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006987	1	36	0.0	-44.33	313.60	1.07	-43.26
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006988	0	35	0.0	-43.62	323.21	2.95	-40.67
C#CCNCC(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006988	1	34	-1.0	-48.53	320.23	1.58	-46.95
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006989	0	36	0.0	-41.96	312.66	2.14	-39.82
O=C([N-]S(=O)(=O)CCC1=CC=CC(F)=C1)C1=CC[NH2+]C1	REAL250005006990	0	35	0.0	-65.82	312.79	2.22	-63.60
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006991	0	33	-1.0	-51.21	304.58	1.28	-49.93
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006992	0	33	-1.0	-51.28	304.58	1.28	-50.00
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006993	0	32	-1.0	-41.97	298.32	0.08	-41.89
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCC1=CC=CC(F)=C1	REAL250005006994	0	34	0.0	-62.95	305.94	1.04	-61.91
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCC[NH3+])C(F)=C1	REAL250005006995	0	36	0.0	-69.76	315.90	0.94	-68.82
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)N)C(F)=C1	REAL250005006996	0	32	-1.0	-52.44	290.36	-0.13	-52.57
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])C(F)=C1	REAL250005006996	1	33	0.0	-49.02	293.58	0.19	-48.83
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005006997	0	35	-1.0	-53.12	309.33	0.60	-52.52
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005006997	1	36	0.0	-47.40	312.42	0.93	-46.47
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CON)C(F)=C1	REAL250005006998	0	30	-1.0	-54.28	283.18	0.43	-53.85
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005006999	0	33	0.0	-46.30	294.59	1.46	-44.84
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2(N)CC2)C(F)=C1	REAL250005007000	0	33	-1.0	-51.41	300.30	0.72	-50.69
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005007001	0	36	0.0	-58.97	316.14	2.02	-56.95
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])C(F)=C1	REAL250005007002	0	36	0.0	-45.67	311.55	0.97	-44.70
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)N)C(F)=C1	REAL250005007003	0	32	-1.0	-52.52	290.36	-0.13	-52.65
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C(F)=C1	REAL250005007003	1	33	0.0	-49.44	293.96	0.12	-49.32
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005007004	0	36	0.0	-45.18	311.47	2.00	-43.18
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)N)C(F)=C1	REAL250005007005	0	32	-1.0	-52.78	290.66	-0.20	-52.98
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C(F)=C1	REAL250005007005	1	33	0.0	-48.89	293.58	0.19	-48.70
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005007006	0	36	0.0	-44.85	316.27	2.32	-42.53
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005007007	0	36	0.0	-45.26	311.47	1.99	-43.27
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])C(F)=C1	REAL250005007008	0	36	0.0	-64.84	311.80	0.83	-64.01
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C(F)=C1	REAL250005007009	0	36	0.0	-45.66	311.55	0.97	-44.69
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C(F)=C1	REAL250005007010	0	36	0.0	-46.59	311.56	0.97	-45.62
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005007011	0	35	-1.0	-49.57	311.28	0.62	-48.95
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005007011	1	36	0.0	-47.96	312.41	0.93	-47.03
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005007012	0	35	0.0	-46.79	322.02	2.81	-43.98
C#CCNCC(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005007012	1	34	-1.0	-53.18	319.04	1.44	-51.74
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=CC=C(C)C=C1F	REAL250005007013	0	36	0.0	-45.26	311.47	2.00	-43.26
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C(F)=C1	REAL250005007014	0	35	0.0	-69.08	311.60	2.08	-67.00
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@H](C)ON)C(F)=C1	REAL250005007015	0	33	-1.0	-55.79	303.39	1.14	-54.65
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](C)ON)C(F)=C1	REAL250005007016	0	33	-1.0	-54.27	304.09	1.13	-53.14
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H](N)CF)C(F)=C1	REAL250005007017	0	32	-1.0	-46.38	297.14	-0.06	-46.44
CC1=CC=C(CS(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(F)=C1	REAL250005007018	0	34	0.0	-66.73	304.74	0.90	-65.83
CC(N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL250005007019	0	29	-1.0	-54.37	279.56	-0.02	-54.39
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL250005007019	1	30	0.0	-49.06	283.17	0.24	-48.82
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL250005007020	0	30	0.0	-45.82	283.77	1.60	-44.22
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL250005007021	0	29	-1.0	-54.78	279.86	-0.09	-54.87
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL250005007021	1	30	0.0	-48.67	282.82	0.27	-48.40
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL250005007022	0	29	-1.0	-54.91	279.88	-0.12	-55.03
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC(C#N)=CC=C1[N+](=O)[O-]	REAL250005007022	1	30	0.0	-48.55	282.80	0.27	-48.28
COCC1(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)CC1	REAL250005007023	0	39	-1.0	-50.54	321.68	-0.17	-50.71
COCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)CC1	REAL250005007023	1	40	0.0	-45.85	322.75	0.11	-45.74
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)CC1	REAL250005007024	0	39	-1.0	-53.91	319.67	-0.22	-54.13
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)CC1	REAL250005007024	1	40	0.0	-45.86	322.76	0.11	-45.75
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007025	0	40	0.0	-44.12	323.20	0.46	-43.66
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CC1	REAL250005007026	0	38	0.0	-42.96	308.73	1.04	-41.92
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007027	0	40	0.0	-44.11	323.21	0.46	-43.65
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)CC1	REAL250005007028	0	41	0.0	-40.44	325.13	1.85	-38.59
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)CC1	REAL250005007029	0	39	0.0	-77.33	317.53	0.49	-76.84
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CCCC1	REAL250005007030	0	41	0.0	-51.05	324.26	1.59	-49.46
COCC1(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)CC1	REAL250005007031	0	39	0.0	-48.27	307.62	1.26	-47.01
COCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)CC1	REAL250005007032	0	34	-1.0	-57.67	298.23	-0.25	-57.92
COCC1(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CC1	REAL250005007033	0	36	0.0	-52.08	297.69	0.57	-51.51
COCC1(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)CC1	REAL250005007034	0	39	0.0	-50.33	313.75	1.15	-49.18
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007035	0	37	-1.0	-50.18	317.29	-0.12	-50.30
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007035	1	38	0.0	-47.81	318.42	0.18	-47.63
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007036	0	43	0.0	-44.07	344.70	1.24	-42.83
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007037	0	43	0.0	-44.09	344.70	1.24	-42.85
COCC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)CC1	REAL250005007038	0	41	0.0	-63.79	331.53	1.84	-61.95
COCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)CC1	REAL250005007039	0	38	0.0	-56.43	308.53	0.73	-55.70
COCC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)CC1	REAL250005007040	0	39	0.0	-77.61	307.83	1.65	-75.96
COCC1(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])CC1	REAL250005007041	0	37	0.0	-71.52	301.27	-0.52	-72.04
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007042	0	43	0.0	-52.44	328.01	0.14	-52.30
COCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)CC1	REAL250005007043	0	41	0.0	-61.25	322.07	0.89	-60.36
COCC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)CC1	REAL250005007044	0	35	0.0	-50.97	295.72	-0.65	-51.62
COCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])CC1	REAL250005007045	0	37	0.0	-43.70	299.66	-0.58	-44.28
COCC1(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CC1	REAL250005007046	0	36	0.0	-84.94	299.61	-0.20	-85.14
COCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)CC1	REAL250005007047	0	38	0.0	-47.87	310.22	0.35	-47.52
COCC1(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])CC1	REAL250005007048	0	43	0.0	-37.34	323.46	1.63	-35.71
COCC1(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)CC1	REAL250005007049	0	37	-1.0	-51.49	325.34	-0.17	-51.66
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)CC1	REAL250005007049	1	38	0.0	-52.85	326.45	0.14	-52.71
COCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)CC1	REAL250005007050	0	41	0.0	-71.20	323.88	0.48	-70.72
CCC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CCC[NH2+]1	REAL250005007051	0	41	0.0	-49.12	326.11	1.81	-47.31
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2(COC)CC2)C1	REAL250005007052	0	38	0.0	-63.89	313.90	1.10	-62.79
COCC1(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)CC1	REAL250005007053	0	35	0.0	-81.88	306.08	-0.83	-82.71
COCC1(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)CC1	REAL250005007053	1	34	-1.0	-58.03	302.66	-1.24	-59.27
COCC1(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)CC1	REAL250005007054	0	34	-1.0	-43.38	292.76	-1.04	-44.42
COCC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC)CC1	REAL250005007055	0	38	0.0	-72.74	314.06	-1.19	-73.93
COCC1(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CC1	REAL250005007056	0	38	0.0	-59.80	313.88	0.10	-59.70
COCC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)CC1	REAL250005007057	0	39	0.0	-88.91	323.76	0.59	-88.32
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007058	0	41	0.0	-59.94	325.05	1.51	-58.43
COCC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CC1	REAL250005007059	0	38	0.0	-75.07	313.64	0.06	-75.01
COCC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)CC1	REAL250005007060	0	38	0.0	-55.72	312.68	0.75	-54.97
COCC1(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])CC1	REAL250005007061	0	39	0.0	-57.18	320.13	-1.75	-58.93
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C)CC1	REAL250005007062	0	40	-1.0	-52.02	337.57	-1.44	-53.46
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CC1	REAL250005007063	0	38	0.0	-41.76	304.25	0.08	-41.68
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005007064	0	41	0.0	-71.39	324.33	0.39	-71.00
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250005007065	0	41	0.0	-47.91	313.45	0.38	-47.53
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005007066	0	41	0.0	-59.70	317.82	0.18	-59.52
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250005007067	0	41	0.0	-72.74	328.72	0.57	-72.17
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)CC1	REAL250005007068	0	41	0.0	-67.66	324.72	1.47	-66.19
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])CC1	REAL250005007069	0	35	0.0	-59.68	292.49	-0.55	-60.23
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])CC1	REAL250005007070	0	39	0.0	-68.44	309.74	-0.51	-68.95
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CC1	REAL250005007071	0	36	0.0	-45.77	298.03	1.05	-44.72
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])CC1	REAL250005007072	0	36	0.0	-49.12	291.09	-0.56	-49.68
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007073	0	34	-1.0	-52.25	309.56	-0.37	-52.62
COCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)CC1	REAL250005007074	0	41	0.0	-55.98	341.20	2.35	-53.63
COCC1(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)CC1	REAL250005007075	0	33	-1.0	-55.20	295.48	-4.69	-59.89
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)CC1	REAL250005007075	1	34	0.0	-57.64	298.95	-4.30	-61.94
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)CC1	REAL250005007076	0	35	0.0	-61.06	303.94	-0.43	-61.49
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CC1	REAL250005007077	0	36	0.0	-44.01	290.68	0.60	-43.41
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)CC1	REAL250005007078	0	41	0.0	-57.35	328.90	1.42	-55.93
COCC1(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)CC1	REAL250005007079	0	39	0.0	-76.63	315.47	1.66	-74.97
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)CC1	REAL250005007080	0	39	0.0	-63.03	307.55	0.95	-62.08
COCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)CC1	REAL250005007081	0	39	0.0	-50.41	311.27	1.73	-48.68
COCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)CC1	REAL250005007082	0	35	0.0	-44.11	288.25	0.29	-43.82
COCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CC1	REAL250005007083	0	38	0.0	-69.42	307.19	0.87	-68.55
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)CC1	REAL250005007084	0	34	-1.0	-60.00	295.06	0.95	-59.05
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)CC1	REAL250005007085	0	34	-1.0	-60.66	294.97	0.96	-59.70
COCC1(S(=O)(=O)[N-]C(=O)CCC[NH3+])CC1	REAL250005007086	0	34	0.0	-69.67	287.59	-1.14	-70.81
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)CC1	REAL250005007087	0	38	0.0	-91.64	320.84	1.12	-90.52
COCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CC1	REAL250005007088	0	38	0.0	-65.44	303.60	0.75	-64.69
COCC1(S(=O)(=O)[N-]C(=O)C(N)C(C)C)CC1	REAL250005007089	0	36	-1.0	-49.81	302.65	-0.77	-50.58
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)CC1	REAL250005007089	1	37	0.0	-47.37	303.77	-0.53	-47.90
COCC1(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)CC1	REAL250005007090	0	39	-1.0	-50.54	321.68	-0.17	-50.71
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)CC1	REAL250005007090	1	40	0.0	-45.83	322.76	0.11	-45.72
COCC1(S(=O)(=O)[N-]C(=O)CCCC[NH3+])CC1	REAL250005007091	0	37	0.0	-75.65	309.10	-0.35	-76.00
COCC1(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)CC1	REAL250005007092	0	34	-1.0	-54.82	296.28	-5.32	-60.14
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007093	0	33	-1.0	-53.74	281.03	-1.48	-55.22
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007093	1	34	0.0	-46.49	284.11	-1.15	-47.64
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)CC1	REAL250005007094	0	34	-1.0	-55.00	288.78	1.25	-53.75
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007095	0	43	0.0	-44.00	334.69	2.02	-41.98
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)C2=CC=CC=C2)CC1	REAL250005007096	0	37	-1.0	-55.26	318.99	0.77	-54.49
COCC1(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])CC1	REAL250005007097	0	43	0.0	-80.45	352.09	1.22	-79.23
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)CC1	REAL250005007098	0	39	-1.0	-50.48	316.58	-0.46	-50.94
COCC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)CC1	REAL250005007099	0	37	-1.0	-52.81	303.72	-0.26	-53.07
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CC1	REAL250005007099	1	38	0.0	-53.77	303.51	0.09	-53.68
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)CC1	REAL250005007100	0	38	0.0	-80.44	320.84	1.11	-79.33
COCC1(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])CC1	REAL250005007101	0	40	0.0	-77.74	330.59	0.43	-77.31
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(N)=C2)CC1	REAL250005007102	0	37	-1.0	-60.60	312.86	1.72	-58.88
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C(C)=C2)CC1	REAL250005007103	0	37	-1.0	-61.67	312.73	1.73	-59.94
COCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=C2)CC1	REAL250005007104	0	37	-1.0	-55.68	321.77	1.59	-54.09
COCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(N)=C2)CC1	REAL250005007105	0	37	-1.0	-55.81	321.77	1.58	-54.23
COCC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)CC1	REAL250005007106	0	41	0.0	-67.36	324.84	1.56	-65.80
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007107	0	34	0.0	-58.56	287.84	-0.05	-58.61
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CC1	REAL250005007108	0	36	0.0	-44.83	298.32	0.92	-43.91
COCC1(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)CC1	REAL250005007109	0	37	-1.0	-54.42	306.32	-0.30	-54.72
COCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)CC1	REAL250005007109	1	38	0.0	-50.74	308.92	0.06	-50.68
COCC1(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])CC1	REAL250005007110	0	34	0.0	-44.94	283.25	-1.11	-46.05
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007111	0	39	-1.0	-54.13	318.22	-0.11	-54.24
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007111	1	40	0.0	-49.82	316.37	0.40	-49.42
COCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)CC1	REAL250005007112	0	35	0.0	-61.32	288.36	0.05	-61.27
COCC1(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])CC1	REAL250005007113	0	35	0.0	-69.37	303.51	-4.07	-73.44
COCC1(S(=O)(=O)[N-]C(=O)CNC(=O)CN)CC1	REAL250005007113	1	34	-1.0	-50.72	300.21	-4.48	-55.20
COCC1(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)CC1	REAL250005007114	0	40	0.0	-66.73	320.58	-1.28	-68.01
COCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CC1	REAL250005007115	0	38	0.0	-43.57	319.64	1.80	-41.77
COCC1(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)CC1	REAL250005007116	0	41	0.0	-62.56	321.26	0.32	-62.24
COCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CC1	REAL250005007117	0	38	0.0	-55.07	319.51	1.51	-53.56
COCC1(S(=O)(=O)[N-]C(=O)CNC2=CC=CC=C2)CC1	REAL250005007118	0	37	-1.0	-51.08	319.56	2.01	-49.07
COCC1(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)CC1	REAL250005007119	0	37	0.0	-41.85	305.14	0.75	-41.10
COCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)CC1	REAL250005007120	0	40	0.0	-55.23	326.69	1.33	-53.90
COCC1(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)CC1	REAL250005007121	0	35	0.0	-41.74	297.95	0.95	-40.79
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CC1	REAL250005007122	0	38	0.0	-42.84	307.64	1.04	-41.80
COCC1(S(=O)(=O)[N-]C(=O)[C@H](N)CCSC)CC1	REAL250005007123	0	37	-1.0	-54.58	325.76	-0.25	-54.83
COCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC)CC1	REAL250005007123	1	38	0.0	-49.94	328.85	0.08	-49.86
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007124	0	34	0.0	-44.22	283.17	-0.08	-44.30
COCC1(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)CC1	REAL250005007125	0	36	-1.0	-49.73	299.10	-0.50	-50.23
COCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)CC1	REAL250005007125	1	37	0.0	-46.67	300.22	-0.20	-46.87
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)CC1	REAL250005007126	0	35	0.0	-44.06	288.26	0.29	-43.77
COCC1(S(=O)(=O)[N-]C(=O)[C@H](N)C2=CC=CC=C2)CC1	REAL250005007127	0	37	-1.0	-52.61	319.01	0.76	-51.85
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CC1	REAL250005007128	0	38	0.0	-42.85	307.64	1.04	-41.81
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CCSC)CC1	REAL250005007129	0	37	-1.0	-50.76	327.71	-0.22	-50.98
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC)CC1	REAL250005007129	1	38	0.0	-49.93	328.84	0.08	-49.85
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)CC1	REAL250005007130	0	36	-1.0	-49.73	299.09	-0.50	-50.23
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)CC1	REAL250005007130	1	37	0.0	-47.25	298.91	-0.54	-47.79
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007131	0	39	-1.0	-53.16	318.33	-0.20	-53.36
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007131	1	40	0.0	-46.78	318.23	0.44	-46.34
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CC1	REAL250005007132	0	36	0.0	-74.38	300.83	0.91	-73.47
COCC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CC1	REAL250005007133	0	38	0.0	-42.41	308.48	1.10	-41.31
COCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)CC1	REAL250005007134	0	36	0.0	-68.38	296.90	-0.52	-68.90
COCC1(S(=O)(=O)[N-]C(=O)C2CNCCO2)CC1	REAL250005007134	1	35	-1.0	-56.80	296.05	-1.80	-58.60
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007135	0	34	0.0	-43.77	287.97	0.24	-43.53
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)CC1	REAL250005007136	0	35	0.0	-69.47	292.45	-0.72	-70.19
CCCC(N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007137	0	36	-1.0	-50.23	304.47	-0.68	-50.91
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007137	1	37	0.0	-47.00	305.60	-0.38	-47.38
COCC1(S(=O)(=O)[N-]C(=O)C2CSCN2)CC1	REAL250005007138	0	32	-1.0	-49.98	285.63	-1.32	-51.30
COCC1(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CC1	REAL250005007138	1	33	0.0	-40.97	288.08	0.13	-40.84
COCCC(N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007139	0	37	-1.0	-51.05	316.65	-2.39	-53.44
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007139	1	38	0.0	-49.22	317.79	-2.08	-51.30
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007140	0	34	0.0	-44.21	283.17	-0.09	-44.30
CCCCC(N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007141	0	39	-1.0	-50.35	325.98	0.10	-50.25
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007141	1	40	0.0	-46.76	327.11	0.40	-46.36
COCC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=CC=C2)CC1	REAL250005007142	0	37	-1.0	-52.63	318.99	0.77	-51.86
COCC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)CC1	REAL250005007143	0	41	0.0	-69.77	324.83	1.55	-68.22
COCC1(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])CC1	REAL250005007144	0	34	0.0	-64.17	283.50	-1.25	-65.42
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)CC1	REAL250005007145	0	41	0.0	-56.28	317.43	1.11	-55.17
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)CC1	REAL250005007146	0	41	0.0	-45.75	317.45	1.36	-44.39
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)CC1	REAL250005007147	0	38	0.0	-56.97	307.36	0.59	-56.38
CCC1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CC[NH2+]C1	REAL250005007148	0	41	0.0	-53.93	321.93	2.05	-51.88
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])CC1	REAL250005007149	0	34	0.0	-44.93	283.25	-1.11	-46.04
COCC1(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])CC1	REAL250005007150	0	34	0.0	-44.94	283.25	-1.11	-46.05
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)CC1	REAL250005007151	0	41	0.0	-81.78	327.80	0.52	-81.26
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)CC1	REAL250005007152	0	41	0.0	-62.57	321.26	0.32	-62.25
COCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)CC1	REAL250005007153	0	40	0.0	-43.89	318.35	0.21	-43.68
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)CC1	REAL250005007154	0	33	-1.0	-56.91	290.08	0.05	-56.86
COCC1(S(=O)(=O)[N-]C(=O)C2(N)CCC2)CC1	REAL250005007155	0	34	-1.0	-52.14	283.92	-0.73	-52.87
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)CC1	REAL250005007155	1	35	0.0	-53.00	287.74	-0.54	-53.54
COCC1(S(=O)(=O)[N-]C(=O)C2COCCN2)CC1	REAL250005007156	0	35	-1.0	-51.73	295.33	-2.64	-54.37
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)CC1	REAL250005007157	0	38	0.0	-48.94	307.61	0.85	-48.09
COCC1(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)CC1	REAL250005007158	0	39	0.0	-42.58	316.20	-0.56	-43.14
COCC1(S(=O)(=O)[N-]C(=O)CC2COCCN2)CC1	REAL250005007158	1	38	-1.0	-55.56	315.64	-1.66	-57.22
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)CC1	REAL250005007159	0	35	-1.0	-51.63	295.35	-2.65	-54.28
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N)S2)CC1	REAL250005007160	0	30	-1.0	-57.59	284.04	-0.90	-58.49
COCC1(S(=O)(=O)[N-]C(=O)COCC[NH3+])CC1	REAL250005007161	0	35	0.0	-65.85	299.90	-1.58	-67.43
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])CC1	REAL250005007162	0	40	0.0	-66.35	321.70	-0.17	-66.52
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])CC1	REAL250005007163	0	37	0.0	-68.35	305.57	-0.40	-68.75
COCC1(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)CC1	REAL250005007164	0	41	0.0	-41.39	319.19	1.54	-39.85
COCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])CC1	REAL250005007165	0	37	0.0	-42.93	298.45	-0.54	-43.47
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)CC1	REAL250005007166	0	35	0.0	-85.31	308.03	-0.73	-86.04
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)CC1	REAL250005007166	1	34	-1.0	-57.45	304.57	-1.14	-58.59
COCC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)CC1	REAL250005007167	0	39	0.0	-49.45	310.50	1.10	-48.35
COCC1(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CC1	REAL250005007168	0	35	0.0	-60.62	294.48	0.07	-60.55
COCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)CC1	REAL250005007169	0	40	0.0	-65.17	320.15	-1.59	-66.76
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007170	0	33	-1.0	-53.74	281.03	-1.48	-55.22
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007170	1	34	0.0	-46.52	284.11	-1.14	-47.66
COCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CC1	REAL250005007171	0	38	0.0	-43.27	313.18	0.43	-42.84
COCC(N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007172	0	34	-1.0	-49.31	295.95	-3.23	-52.54
COCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)CC1	REAL250005007173	0	39	0.0	-62.49	319.13	1.23	-61.26
COCC1(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)CC1	REAL250005007174	0	33	-1.0	-47.59	295.33	-1.19	-48.78
COCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])CC1	REAL250005007175	0	40	0.0	-72.08	312.54	-0.01	-72.09
COCC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)CC1	REAL250005007176	0	39	0.0	-59.37	319.23	1.40	-57.97
COCC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)CC1	REAL250005007177	0	35	0.0	-57.67	290.73	-0.18	-57.85
COCC1(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)CC1	REAL250005007178	0	35	0.0	-66.37	298.52	-1.83	-68.20
C#CCNCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007179	0	32	-1.0	-53.94	290.73	-0.63	-54.57
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007179	1	33	0.0	-45.69	293.72	0.74	-44.95
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)CC1	REAL250005007180	0	34	-1.0	-44.29	299.49	0.02	-44.27
COCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)CC1	REAL250005007181	0	34	-1.0	-63.52	302.75	-0.56	-64.08
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(N)=CC=C2C)CC1	REAL250005007182	0	37	-1.0	-58.18	312.84	1.60	-56.58
COCC1(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)CC1	REAL250005007183	0	42	0.0	-66.20	338.98	-0.19	-66.39
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007184	0	42	-1.0	-50.68	339.91	0.48	-50.20
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007184	1	43	0.0	-46.23	341.00	0.78	-45.45
COCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)CC1	REAL250005007185	0	40	0.0	-43.04	327.25	1.68	-41.36
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CCC1	REAL250005007186	0	38	0.0	-51.13	311.30	0.11	-51.02
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007187	0	37	0.0	-42.63	301.40	0.65	-41.98
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007188	0	40	0.0	-42.14	322.89	1.40	-40.74
COCC1(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)CC1	REAL250005007189	0	38	0.0	-40.67	316.59	1.47	-39.20
COCC1(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)CC1	REAL250005007190	0	39	0.0	-73.12	319.13	0.13	-72.99
COCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)CC1	REAL250005007191	0	41	0.0	-44.73	313.88	1.49	-43.24
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CC1	REAL250005007192	0	38	0.0	-68.12	308.60	0.87	-67.25
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)CC1	REAL250005007193	0	36	0.0	-67.65	299.25	-0.44	-68.09
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)CC1	REAL250005007193	1	35	-1.0	-56.80	293.69	-1.89	-58.69
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)CC1	REAL250005007194	0	33	-1.0	-60.55	295.28	-0.02	-60.57
COCC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CC1	REAL250005007195	0	38	0.0	-46.70	308.06	-0.00	-46.70
COCC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)CC1	REAL250005007196	0	39	0.0	-47.02	313.25	-0.69	-47.71
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CNCCO2)CC1	REAL250005007196	1	38	-1.0	-54.54	311.46	-1.99	-56.53
COCC1(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)CC1	REAL250005007197	0	37	-1.0	-50.26	314.58	0.10	-50.16
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CC1	REAL250005007197	1	38	0.0	-45.46	317.22	0.36	-45.10
COCC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)CC1	REAL250005007198	0	41	0.0	-69.93	331.04	1.63	-68.30
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)CC1	REAL250005007199	0	32	-1.0	-59.15	290.00	-1.88	-61.03
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007200	0	40	-1.0	-53.40	336.84	0.63	-52.77
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007200	1	41	0.0	-46.64	339.92	0.96	-45.68
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)CC1	REAL250005007201	0	36	0.0	-67.70	299.24	-0.44	-68.14
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)CC1	REAL250005007201	1	35	-1.0	-56.84	293.66	-1.89	-58.73
COCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)CC1	REAL250005007202	0	43	0.0	-42.54	331.75	0.69	-41.85
COCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)CC1	REAL250005007203	0	41	0.0	-51.81	318.20	1.69	-50.12
COCC1(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)CC1	REAL250005007204	0	37	-1.0	-54.19	311.23	-0.34	-54.53
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CC1	REAL250005007204	1	38	0.0	-48.17	314.44	-0.02	-48.19
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007205	0	37	0.0	-59.16	301.78	0.52	-58.64
COCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2N)CC1	REAL250005007206	0	37	-1.0	-53.81	318.37	1.68	-52.13
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007207	0	37	0.0	-43.93	302.03	0.60	-43.33
COCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)CC1	REAL250005007208	0	35	0.0	-69.23	292.40	-0.71	-69.94
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)CC1	REAL250005007209	0	41	0.0	-50.72	319.69	1.64	-49.08
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])CC1	REAL250005007210	0	37	0.0	-64.96	296.33	-0.73	-65.69
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)CC1	REAL250005007211	0	33	-1.0	-62.26	295.14	-0.89	-63.15
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])CC1	REAL250005007212	0	38	0.0	-44.83	312.23	1.15	-43.68
COCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)CC1	REAL250005007213	0	41	0.0	-74.23	318.43	1.33	-72.90
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)CC1	REAL250005007214	0	41	0.0	-43.33	328.48	1.66	-41.67
COCC1(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)CC1	REAL250005007215	0	41	0.0	-57.59	314.62	1.33	-56.26
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)CC1	REAL250005007216	0	37	0.0	-72.40	316.33	-0.75	-73.15
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(CN)=C2)CC1	REAL250005007216	1	36	-1.0	-54.55	312.93	-1.15	-55.70
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007217	0	40	0.0	-70.40	330.84	1.53	-68.87
COCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=N2)CC1	REAL250005007218	0	36	-1.0	-61.64	315.23	-0.03	-61.67
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2(COC)CC2)=C1	REAL250005007219	0	37	-1.0	-60.12	315.07	1.87	-58.25
COCC1(S(=O)(=O)[N-]C(=O)C(N)CCC(C)C)CC1	REAL250005007220	0	42	-1.0	-53.89	341.59	0.59	-53.30
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)CC1	REAL250005007220	1	43	0.0	-47.14	344.67	0.92	-46.22
COCC1(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])CC1	REAL250005007221	0	41	0.0	-59.39	323.83	0.36	-59.03
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)CC1	REAL250005007222	0	43	0.0	-42.51	331.76	0.69	-41.82
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)CC1	REAL250005007223	0	32	-1.0	-51.38	287.70	-1.25	-52.63
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CC1	REAL250005007223	1	33	0.0	-44.49	288.79	0.11	-44.38
COCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)CC1	REAL250005007224	0	38	0.0	-44.68	309.18	0.84	-43.84
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)CC1	REAL250005007225	0	34	-1.0	-52.96	298.76	-5.34	-58.30
COCC1(S(=O)(=O)[N-]C(=O)C2(N)CCC(C)C2)CC1	REAL250005007226	0	40	-1.0	-51.95	318.52	0.42	-51.53
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)CC1	REAL250005007226	1	41	0.0	-54.08	327.45	0.62	-53.46
COCC1(S(=O)(=O)[N-]C(=O)C(N)C2CCOC2)CC1	REAL250005007227	0	38	-1.0	-49.05	314.08	-1.87	-50.92
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)CC1	REAL250005007227	1	39	0.0	-47.94	302.98	-1.51	-49.45
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007228	0	43	0.0	-43.66	336.36	0.84	-42.82
COCC1(S(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC)CC1	REAL250005007229	0	36	-1.0	-50.09	316.53	-1.40	-51.49
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])CC1	REAL250005007230	0	36	0.0	-42.01	295.33	-2.49	-44.50
COCC1(S(=O)(=O)[N-]C(=O)C2C3NCCOC32)CC1	REAL250005007231	0	36	-1.0	-51.52	291.39	-1.75	-53.27
COCC1(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)CC1	REAL250005007231	1	37	0.0	-51.96	290.11	0.38	-51.58
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007232	0	38	0.0	-42.85	316.15	-1.98	-44.83
COCC1(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)CC1	REAL250005007233	0	39	0.0	-60.99	315.42	1.57	-59.42
COCC1(S(=O)(=O)[N-]C(=O)C(N)C2CC2)CC1	REAL250005007234	0	34	-1.0	-50.66	290.08	-0.51	-51.17
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)CC1	REAL250005007234	1	35	0.0	-48.04	291.40	-0.22	-48.26
COCC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC2C)CC1	REAL250005007235	0	40	-1.0	-54.59	319.48	0.24	-54.35
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)CC1	REAL250005007235	1	41	0.0	-52.91	319.66	0.48	-52.43
COCC1(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)CC1	REAL250005007236	0	41	0.0	-62.40	320.03	0.92	-61.48
COCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)CC1	REAL250005007237	0	37	0.0	-79.34	315.98	-0.70	-80.04
COCC1(S(=O)(=O)[N-]C(=O)C2(N)CC(OC)C2)CC1	REAL250005007238	0	38	-1.0	-52.16	316.26	-1.59	-53.75
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC(OC)C2)CC1	REAL250005007238	1	39	0.0	-50.51	320.15	-1.55	-52.06
COCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)CC1	REAL250005007239	0	39	0.0	-81.16	317.49	-0.86	-82.02
COCC1(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])CC1	REAL250005007240	0	37	0.0	-71.04	301.32	-0.74	-71.78
COCC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)CC1	REAL250005007241	0	41	0.0	-63.77	331.52	1.85	-61.92
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007242	0	34	0.0	-44.21	283.17	-0.09	-44.30
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(COC)CC2)CC1	REAL250005007243	0	35	0.0	-43.59	297.50	0.33	-43.26
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007244	0	39	-1.0	-50.38	325.98	0.10	-50.28
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007244	1	40	0.0	-47.02	327.11	0.40	-46.62
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)CC1	REAL250005007245	0	33	-1.0	-55.83	290.57	0.03	-55.80
COCC1(S(=O)(=O)[N-]C(=O)[C@@]2(N)CC[C@H](O)C2)CC1	REAL250005007246	0	38	-1.0	-54.74	313.89	-3.71	-58.45
COCC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)CC1	REAL250005007246	1	39	0.0	-52.14	312.52	-3.30	-55.44
COCC1(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)CC1	REAL250005007247	0	37	-1.0	-54.43	305.86	-0.56	-54.99
COCC1(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)CC1	REAL250005007248	0	37	0.0	-48.97	303.42	-1.24	-50.21
COCC1(S(=O)(=O)[N-]C(=O)C23COC(CN2)C3)CC1	REAL250005007248	1	36	-1.0	-51.30	302.76	-2.50	-53.80
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250005007249	0	38	0.0	-72.29	308.43	-0.16	-72.45
COCC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)CC1	REAL250005007250	0	33	0.0	-70.24	282.47	-0.02	-70.26
COCC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CC1	REAL250005007251	0	36	0.0	-70.00	296.28	0.82	-69.18
C=CCC(N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007252	0	34	-1.0	-49.87	296.26	-0.93	-50.80
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007252	1	35	0.0	-46.11	297.35	-0.61	-46.72
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)CC1	REAL250005007253	0	34	-1.0	-52.19	290.22	-4.40	-56.59
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)CC1	REAL250005007254	0	34	-1.0	-52.19	290.22	-4.40	-56.59
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CC1	REAL250005007255	0	38	0.0	-65.44	303.63	0.73	-64.71
COCC1(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)CC1	REAL250005007256	0	39	0.0	-73.40	324.65	0.49	-72.91
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)CC1	REAL250005007257	0	35	0.0	-54.34	301.78	-0.94	-55.28
COCC1(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)CC1	REAL250005007257	1	34	-1.0	-58.53	298.32	-1.35	-59.88
COCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)CC1	REAL250005007258	0	41	0.0	-65.87	324.46	1.34	-64.53
COCC1(S(=O)(=O)[N-]C(=O)[C@@]2(N)C[C@H](OC)C2)CC1	REAL250005007259	0	38	-1.0	-53.62	313.38	-1.37	-54.99
COCC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])C[C@H](OC)C2)CC1	REAL250005007259	1	39	0.0	-50.61	318.72	-1.52	-52.13
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)CC1	REAL250005007260	0	41	0.0	-44.83	317.32	1.59	-43.24
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)CC1	REAL250005007261	0	41	0.0	-65.15	327.90	1.44	-63.71
COCC1(S(=O)(=O)[N-]C(=O)CSCC[NH3+])CC1	REAL250005007262	0	35	0.0	-78.52	310.63	-0.56	-79.08
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CC1	REAL250005007263	0	38	0.0	-42.95	309.01	0.64	-42.31
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CC1	REAL250005007264	0	38	0.0	-43.27	313.18	0.43	-42.84
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)CC1	REAL250005007265	0	38	0.0	-42.88	315.22	1.26	-41.62
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)CC1	REAL250005007266	0	41	0.0	-44.61	318.63	1.57	-43.04
COCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)CC1	REAL250005007267	0	35	0.0	-51.41	302.81	-0.90	-52.31
COCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)CC1	REAL250005007268	0	41	0.0	-47.10	316.08	1.29	-45.81
COCC1(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)CC1	REAL250005007269	0	39	-1.0	-51.79	308.29	-0.13	-51.92
COCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)CC1	REAL250005007269	1	40	0.0	-50.07	308.82	0.17	-49.90
COCC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)CC1	REAL250005007270	0	38	0.0	-61.79	311.87	0.97	-60.82
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)CC1	REAL250005007271	0	41	0.0	-47.16	320.95	1.41	-45.75
COCC1(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])CC1	REAL250005007272	0	38	0.0	-71.59	320.85	-1.74	-73.33
COCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)CC1	REAL250005007273	0	39	0.0	-46.26	317.89	1.79	-44.47
COCC1(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)CC1	REAL250005007274	0	34	-1.0	-59.12	302.52	-0.99	-60.11
COCC1(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)CC1	REAL250005007275	0	39	0.0	-72.43	324.48	0.46	-71.97
COCC1(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])CC1	REAL250005007276	0	38	0.0	-71.39	316.53	0.08	-71.31
COCC1(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)CC1	REAL250005007277	0	41	0.0	-77.05	335.45	0.84	-76.21
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CC1	REAL250005007278	0	38	0.0	-78.10	313.67	0.02	-78.08
COCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CC1	REAL250005007279	0	38	0.0	-55.60	312.65	-0.87	-56.47
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC)CC1	REAL250005007280	0	36	-1.0	-48.57	314.05	-1.33	-49.90
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC)CC1	REAL250005007280	1	37	0.0	-40.78	317.25	-1.00	-41.78
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)CC1	REAL250005007281	0	41	0.0	-40.17	324.71	1.72	-38.45
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007282	0	40	0.0	-67.19	324.01	0.41	-66.78
COCC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CC1	REAL250005007283	0	38	0.0	-68.17	314.50	0.31	-67.86
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007284	0	37	0.0	-56.12	309.53	0.80	-55.32
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005007285	0	41	0.0	-71.39	324.33	0.39	-71.00
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC)CC1	REAL250005007286	0	37	-1.0	-52.74	313.44	-2.25	-54.99
COCC1(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)CC1	REAL250005007287	0	41	0.0	-57.62	323.22	1.19	-56.43
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)CC1	REAL250005007288	0	41	0.0	-43.49	329.58	1.37	-42.12
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)CC1	REAL250005007289	0	41	0.0	-43.46	329.57	1.38	-42.08
COCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)CC1	REAL250005007290	0	39	0.0	-50.26	319.41	-1.54	-51.80
COCC1(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)CC1	REAL250005007291	0	35	-1.0	-52.39	292.43	-0.26	-52.65
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CC1	REAL250005007291	1	36	0.0	-52.20	299.17	-0.13	-52.33
COCC1(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CC1	REAL250005007292	0	34	0.0	-70.49	294.07	-1.08	-71.57
COCC1(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)CC1	REAL250005007293	0	43	0.0	-69.03	338.06	0.90	-68.13
COCC1(S(=O)(=O)[N-]C(=O)C(N)C2CCCC2)CC1	REAL250005007294	0	40	-1.0	-50.96	327.97	0.33	-50.63
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)CC1	REAL250005007294	1	41	0.0	-47.37	323.50	0.79	-46.58
COCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)CC1	REAL250005007295	0	34	-1.0	-61.93	300.56	-1.17	-63.10
COCC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)CC1	REAL250005007296	0	41	0.0	-74.23	326.27	0.33	-73.90
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007297	0	40	-1.0	-54.51	336.56	-1.45	-55.96
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007297	1	41	0.0	-49.12	339.64	-1.12	-50.24
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)CC1	REAL250005007298	0	41	0.0	-44.30	329.50	1.30	-43.00
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)CC1	REAL250005007299	0	39	0.0	-70.69	320.12	-1.76	-72.45
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007300	0	38	0.0	-55.50	322.32	1.35	-54.15
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)CC1	REAL250005007301	0	41	0.0	-69.78	324.84	1.56	-68.22
COCC1(S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C)CC1	REAL250005007302	0	42	-1.0	-55.46	331.38	0.54	-54.92
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)CC1	REAL250005007302	1	43	0.0	-43.94	334.86	0.79	-43.15
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CC1	REAL250005007303	0	41	0.0	-71.36	324.35	0.39	-70.97
COCC1(S(=O)(=O)[N-]C(=O)C(CC(C)C)ON)CC1	REAL250005007304	0	40	-1.0	-57.99	335.22	1.13	-56.86
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)CC1	REAL250005007305	0	37	0.0	-85.17	321.03	-0.75	-85.92
COCC1(S(=O)(=O)[N-]C(=O)[C@H](C)ON)CC1	REAL250005007306	0	31	-1.0	-55.07	275.54	-0.91	-55.98
COCC1(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)CC1	REAL250005007307	0	33	-1.0	-58.45	299.07	-1.91	-60.36
COCC1(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)CC1	REAL250005007307	1	34	0.0	-86.32	302.53	-1.51	-87.83
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CC1	REAL250005007308	0	38	0.0	-61.73	308.17	-0.21	-61.94
COCC1(S(=O)(=O)[N-]C(=O)C(N)C(C)SC)CC1	REAL250005007309	0	37	-1.0	-48.56	323.09	-0.41	-48.97
COCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CC1	REAL250005007310	0	36	0.0	-71.02	304.69	0.00	-71.02
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)CC1	REAL250005007311	0	31	-1.0	-56.78	272.70	-1.01	-57.79
COCC1(S(=O)(=O)[N-]C(=O)CCCON)CC1	REAL250005007312	0	34	-1.0	-54.99	297.33	-1.10	-56.09
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)CC1	REAL250005007313	0	43	0.0	-44.18	340.36	0.97	-43.21
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)CC1	REAL250005007314	0	39	0.0	-50.84	311.24	-0.00	-50.84
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CNC[C@@H](C)O2)CC1	REAL250005007314	1	38	-1.0	-55.68	309.22	-1.24	-56.92
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)CC1	REAL250005007315	0	35	0.0	-72.91	305.13	-2.60	-75.51
COCC1(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)CC1	REAL250005007315	1	35	0.0	-88.83	306.68	-2.60	-91.43
COCC1(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)CC1	REAL250005007315	1	34	-1.0	-52.61	301.67	-3.01	-55.62
COCC1(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)CC1	REAL250005007316	0	41	0.0	-40.45	325.12	1.84	-38.61
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007317	0	34	-1.0	-49.33	295.95	-3.22	-52.55
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)CC1	REAL250005007318	0	40	0.0	-42.59	315.45	0.32	-42.27
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)CC1	REAL250005007319	0	40	0.0	-42.64	315.85	0.30	-42.34
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)CC1	REAL250005007320	0	41	0.0	-40.44	325.14	1.84	-38.60
COCC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)CC1	REAL250005007321	0	39	0.0	-49.64	318.95	0.95	-48.69
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)CC1	REAL250005007322	0	43	0.0	-44.09	340.35	0.97	-43.12
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)CC1	REAL250005007323	0	41	0.0	-69.82	324.83	1.56	-68.26
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)ON)CC1	REAL250005007324	0	34	-1.0	-57.18	287.79	-0.31	-57.49
COCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)CC1	REAL250005007325	0	39	0.0	-70.03	317.63	1.36	-68.67
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])CC1	REAL250005007326	0	39	0.0	-46.12	308.12	-1.81	-47.93
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007327	0	37	0.0	-44.04	301.70	-0.30	-44.34
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007328	0	37	0.0	-43.99	301.70	-0.31	-44.30
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250005007329	0	38	0.0	-56.97	308.64	-0.16	-57.13
COCC1(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)CC1	REAL250005007330	0	37	0.0	-77.08	310.76	-2.31	-79.39
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007331	0	37	-1.0	-51.77	326.40	-0.14	-51.91
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)CC1	REAL250005007332	0	30	-1.0	-46.64	268.84	-2.14	-48.78
CCOCC(N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007333	0	37	-1.0	-51.77	317.29	-2.19	-53.96
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007334	0	36	-1.0	-53.83	302.53	-0.71	-54.54
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CC1	REAL250005007334	1	37	0.0	-46.99	305.61	-0.38	-47.37
COCC1(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)CC1	REAL250005007335	0	41	0.0	-57.60	323.21	1.16	-56.44
COCC1(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])CC1	REAL250005007336	0	37	0.0	-71.69	305.70	-0.51	-72.20
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)CC1	REAL250005007337	0	38	0.0	-49.57	307.93	0.28	-49.29
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)CC1	REAL250005007338	0	39	0.0	-60.98	315.10	0.16	-60.82
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)CC1	REAL250005007339	0	39	0.0	-71.57	314.45	1.20	-70.37
COCC1(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)CC1	REAL250005007340	0	39	0.0	-71.17	320.37	-1.78	-72.95
COCC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)CC1	REAL250005007341	0	39	0.0	-72.98	306.39	1.45	-71.53
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)CC1	REAL250005007342	0	38	0.0	-70.67	310.94	-0.20	-70.87
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)CC1	REAL250005007343	0	39	0.0	-72.45	321.44	0.69	-71.76
COCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)CC1	REAL250005007344	0	41	0.0	-57.38	323.92	1.19	-56.19
COCC1(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)CC1	REAL250005007345	0	41	0.0	-66.83	333.06	0.27	-66.56
COCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)CC1	REAL250005007346	0	39	0.0	-44.44	315.56	1.16	-43.28
COCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)CC1	REAL250005007347	0	39	0.0	-58.89	317.76	1.18	-57.71
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)CC1	REAL250005007348	0	38	0.0	-83.11	317.97	0.02	-83.09
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)CC1	REAL250005007349	0	38	0.0	-72.86	319.22	0.07	-72.79
COCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CC1	REAL250005007350	0	36	0.0	-80.56	303.46	0.03	-80.53
COCC1(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CC1	REAL250005007351	0	36	0.0	-60.68	296.07	0.62	-60.06
COCC1(S(=O)(=O)[N-]C(=O)C2(N)CC(F)(F)C2)CC1	REAL250005007352	0	34	-1.0	-47.00	298.49	-0.57	-47.57
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2NCCO[C@H]2C)CC1	REAL250005007353	0	38	-1.0	-51.18	312.40	-1.61	-52.79
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)CC1	REAL250005007353	1	39	0.0	-41.50	315.60	-0.30	-41.80
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)CC1	REAL250005007354	0	39	0.0	-43.47	311.04	1.34	-42.13
COCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)CC1	REAL250005007355	0	38	0.0	-58.69	309.01	0.74	-57.95
CC1=CC2=C(S(=O)(=O)[N-]C(=O)C(C)N)C=CC=C2C=N1	REAL250005007356	0	34	-1.0	-56.32	298.51	-0.96	-57.28
CC1=CC2=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=CC=C2C=N1	REAL250005007356	1	35	0.0	-51.22	301.82	-0.64	-51.86
CC1=CC2=C(S(=O)(=O)[N-]C(=O)CON)C=CC=C2C=N1	REAL250005007357	0	32	-1.0	-57.56	291.04	-0.20	-57.76
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CC2=CN=C(C)C=C21	REAL250005007358	0	35	0.0	-48.17	302.45	0.72	-47.45
CC1=CC2=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=CC=C2C=N1	REAL250005007359	0	34	-1.0	-52.82	298.51	-0.96	-53.78
CC1=CC2=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=CC=C2C=N1	REAL250005007359	1	35	0.0	-51.17	301.82	-0.64	-51.81
CC1=CC2=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=CC=C2C=N1	REAL250005007360	0	34	-1.0	-56.27	298.51	-0.96	-57.23
CC1=CC2=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=CC=C2C=N1	REAL250005007360	1	35	0.0	-51.21	301.81	-0.64	-51.85
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007361	0	36	-1.0	-48.20	312.46	-1.67	-49.87
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007361	1	37	0.0	-48.33	314.72	-1.10	-49.43
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007362	0	36	-1.0	-48.48	312.80	-1.66	-50.14
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007362	1	37	0.0	-46.45	315.37	-1.37	-47.82
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007363	0	37	0.0	-44.24	315.81	-1.01	-45.25
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007364	0	35	0.0	-42.48	301.33	-0.45	-42.93
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007365	0	37	0.0	-45.04	315.80	-1.03	-46.07
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C12CC(C1)C[NH2+]2	REAL250005007366	0	33	0.0	-49.65	291.39	-0.90	-50.55
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007367	0	34	-1.0	-44.88	309.90	-1.59	-46.47
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007367	1	35	0.0	-48.17	311.03	-1.29	-49.46
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007368	0	35	0.0	-57.35	297.03	-0.85	-58.20
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007369	0	34	0.0	-68.47	293.88	-2.00	-70.47
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250005007370	0	32	0.0	-50.16	288.32	-2.12	-52.28
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007371	0	34	0.0	-43.35	288.88	-1.97	-45.32
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250005007372	0	33	0.0	-77.97	296.02	-1.57	-79.54
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007373	0	35	0.0	-44.49	301.44	-1.00	-45.49
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250005007374	0	35	0.0	-60.83	306.08	-0.42	-61.25
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007375	0	35	0.0	-59.10	305.00	-2.70	-61.80
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250005007376	0	35	0.0	-59.55	306.99	-1.41	-60.96
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250005007377	0	35	0.0	-71.05	305.20	-1.48	-72.53
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007378	0	35	0.0	-43.60	296.82	-1.40	-45.00
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007379	0	32	0.0	-58.88	285.10	-2.03	-60.91
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005007380	0	33	0.0	-46.20	286.85	-0.81	-47.01
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007381	0	33	0.0	-50.39	288.00	-2.29	-52.68
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005007382	0	33	0.0	-45.78	285.47	-0.82	-46.60
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCC[NH2+]1	REAL250005007383	0	32	0.0	-43.72	281.57	-1.19	-44.91
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC[NH2+]CC1	REAL250005007384	0	35	0.0	-65.28	299.80	-0.60	-65.88
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=C1	REAL250005007385	0	31	-1.0	-53.40	292.00	-0.48	-53.88
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C=C1	REAL250005007386	0	31	-1.0	-53.90	291.87	-0.47	-54.37
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007387	0	31	0.0	-66.71	280.20	-2.61	-69.32
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CCC[NH2+]C1	REAL250005007388	0	35	0.0	-60.49	299.66	-0.65	-61.14
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007389	0	33	-1.0	-47.68	289.74	-2.00	-49.68
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007389	1	34	0.0	-46.58	292.83	-1.67	-48.25
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007390	0	36	-1.0	-45.15	314.28	-1.65	-46.80
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007390	1	37	0.0	-48.35	314.72	-1.10	-49.45
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007391	0	34	0.0	-71.63	301.70	-1.82	-73.45
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007392	0	31	-1.0	-50.31	288.88	-6.79	-57.10
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007393	0	30	-1.0	-44.88	275.59	-2.92	-47.80
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007393	1	31	0.0	-46.56	276.72	-2.62	-49.18
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007394	0	31	-1.0	-49.60	287.27	-0.19	-49.79
NOCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007395	0	25	-1.0	-49.81	247.49	-3.12	-52.93
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007396	0	36	-1.0	-44.78	306.22	-1.48	-46.26
NC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCCC1	REAL250005007397	0	34	-1.0	-49.81	296.59	-1.73	-51.54
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCCC1	REAL250005007397	1	35	0.0	-51.99	300.61	-1.55	-53.54
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007398	0	37	0.0	-73.63	323.20	-1.04	-74.67
NC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250005007399	0	28	-1.0	-46.55	264.61	-2.82	-49.37
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007400	0	31	0.0	-56.61	280.45	-1.53	-58.14
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005007401	0	33	0.0	-44.15	290.88	-0.56	-44.71
CC(N)(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CC1	REAL250005007402	0	34	-1.0	-48.67	300.41	-1.42	-50.09
CC([NH3+])(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CC1	REAL250005007402	1	35	0.0	-49.95	301.27	-1.05	-51.00
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007403	0	31	0.0	-45.68	275.86	-2.58	-48.26
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007404	0	36	-1.0	-48.91	311.31	-1.62	-50.53
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007404	1	37	0.0	-49.30	313.39	-1.29	-50.59
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CC[NH2+]C1	REAL250005007405	0	32	0.0	-55.53	280.95	-1.40	-56.93
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007406	0	32	0.0	-67.49	296.12	-5.55	-73.04
NCC(=O)NCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007406	1	31	-1.0	-46.77	292.82	-5.95	-52.72
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007407	0	35	0.0	-43.87	312.25	0.32	-43.55
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007408	0	35	0.0	-53.21	312.12	0.04	-53.17
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007409	0	34	0.0	-41.98	297.74	-0.72	-42.70
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007410	0	37	0.0	-53.33	319.30	-0.15	-53.48
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007411	0	32	0.0	-41.86	290.56	-0.52	-42.38
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@H]1CCCC[NH2+]1	REAL250005007412	0	35	0.0	-42.49	299.76	-0.35	-42.84
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007413	0	31	0.0	-44.04	275.78	-1.57	-45.61
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007414	0	33	-1.0	-47.63	289.75	-1.99	-49.62
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007414	1	34	0.0	-47.44	291.93	-2.01	-49.45
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1CCC[NH2+]1	REAL250005007415	0	32	0.0	-43.73	280.88	-1.18	-44.91
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1CCCC[NH2+]1	REAL250005007416	0	35	0.0	-42.35	299.77	-0.35	-42.70
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007417	0	33	-1.0	-45.18	290.45	-2.32	-47.50
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007417	1	34	0.0	-46.56	292.83	-1.66	-48.22
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007418	0	36	-1.0	-47.84	307.75	-1.35	-49.19
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007418	1	37	0.0	-46.78	310.85	-1.03	-47.81
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005007419	0	33	0.0	-70.14	293.68	-0.56	-70.70
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007420	0	35	0.0	-42.08	301.09	-0.37	-42.45
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1C[NH2+]CCO1	REAL250005007421	0	33	0.0	-63.71	291.86	-1.92	-65.63
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CNCCO1	REAL250005007421	1	32	-1.0	-51.01	288.68	-3.29	-54.30
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007422	0	31	0.0	-43.90	280.57	-1.23	-45.13
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250005007423	0	32	0.0	-66.81	285.00	-2.20	-69.01
CCCC(N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007424	0	33	-1.0	-44.98	297.08	-2.15	-47.13
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007424	1	34	0.0	-47.47	298.22	-1.86	-49.33
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CSCN1	REAL250005007425	0	29	-1.0	-43.80	279.37	-2.79	-46.59
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1CSC[NH2+]1	REAL250005007425	1	30	0.0	-45.33	281.40	-1.36	-46.69
COCCC(N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007426	0	34	-1.0	-49.08	307.31	-3.89	-52.97
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007426	1	35	0.0	-49.80	310.39	-3.56	-53.36
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007427	0	31	0.0	-44.07	275.78	-1.56	-45.63
CCCCC(N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007428	0	36	-1.0	-44.94	318.58	-1.37	-46.31
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007428	1	37	0.0	-47.49	319.72	-1.08	-48.57
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007429	0	31	0.0	-62.05	276.10	-2.72	-64.77
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC[NH2+]C1	REAL250005007430	0	35	0.0	-57.58	300.52	-0.88	-58.46
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007431	0	31	0.0	-44.97	275.86	-2.57	-47.54
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007432	0	31	0.0	-45.67	275.86	-2.58	-48.25
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007433	0	37	0.0	-44.75	310.96	-1.27	-46.02
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C=N1	REAL250005007434	0	30	-1.0	-51.38	286.86	-1.39	-52.77
NC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCC1	REAL250005007435	0	31	-1.0	-48.96	279.11	-2.33	-51.29
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCC1	REAL250005007435	1	32	0.0	-51.89	282.41	-2.06	-53.95
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1COCCN1	REAL250005007436	0	32	-1.0	-47.27	288.66	-4.07	-51.34
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCC[NH2+]1	REAL250005007437	0	35	0.0	-47.80	299.80	-0.44	-48.24
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1COCCN1	REAL250005007438	0	32	-1.0	-47.25	288.64	-4.08	-51.33
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007439	0	32	0.0	-63.62	292.51	-3.06	-66.68
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007440	0	37	0.0	-63.51	314.66	-1.41	-64.92
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007441	0	34	0.0	-65.37	298.17	-1.88	-67.25
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007442	0	34	0.0	-43.50	291.13	-2.02	-45.52
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1(F)CC[NH2+]C1	REAL250005007443	0	32	0.0	-57.16	287.07	-1.37	-58.53
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007444	0	30	-1.0	-44.88	275.59	-2.93	-47.81
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007444	1	31	0.0	-46.99	276.72	-2.61	-49.60
[NH3+]C(CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CC1	REAL250005007445	0	35	0.0	-43.88	301.61	-0.84	-44.72
COCC(N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007446	0	31	-1.0	-46.62	288.04	-4.63	-51.25
NC(CC(F)F)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007447	0	30	-1.0	-44.32	287.03	-2.50	-46.82
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007448	0	37	0.0	-68.89	305.15	-1.48	-70.37
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C[NH2+]C1	REAL250005007449	0	32	0.0	-55.80	283.46	-1.68	-57.48
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007450	0	32	0.0	-63.60	291.03	-3.34	-66.94
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007451	0	30	0.0	-45.81	286.32	-0.74	-46.55
C#CCNCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007451	1	29	-1.0	-48.36	283.34	-2.11	-50.47
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007452	0	37	0.0	-43.20	319.86	0.20	-43.00
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCC1	REAL250005007453	0	35	0.0	-48.49	298.33	-0.36	-48.85
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007454	0	34	0.0	-42.38	297.46	-0.73	-43.11
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007455	0	37	0.0	-42.10	318.96	0.04	-42.06
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007456	0	35	0.0	-40.53	309.21	-0.01	-40.54
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007457	0	35	0.0	-64.83	301.21	-0.62	-65.45
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1C[NH2+]CCO1	REAL250005007458	0	33	0.0	-64.58	291.84	-1.92	-66.50
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1CNCCO1	REAL250005007458	1	32	-1.0	-50.96	288.66	-3.28	-54.24
NC1=CC=CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=N1	REAL250005007459	0	30	-1.0	-55.35	287.90	-1.50	-56.85
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCC1	REAL250005007460	0	35	0.0	-46.41	299.45	-1.54	-47.95
NC(CC1CC1)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007461	0	34	-1.0	-48.10	305.02	-1.39	-49.49
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007461	1	35	0.0	-46.27	309.83	-1.13	-47.40
NC1=CN=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C=N1	REAL250005007462	0	29	-1.0	-53.84	282.61	-3.36	-57.20
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@H]1C[NH2+]CCO1	REAL250005007463	0	33	0.0	-63.70	291.86	-1.92	-65.62
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@H]1CNCCO1	REAL250005007463	1	32	-1.0	-50.96	288.66	-3.29	-54.25
NC(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CCC1	REAL250005007464	0	34	-1.0	-45.38	302.94	-1.68	-47.06
[NH3+]C(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CCC1	REAL250005007464	1	35	0.0	-47.98	304.62	-1.27	-49.25
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007465	0	34	0.0	-57.08	297.84	-0.85	-57.93
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007466	0	34	0.0	-43.51	294.63	-0.87	-44.38
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250005007467	0	32	0.0	-66.03	285.08	-2.19	-68.22
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007468	0	34	0.0	-62.98	292.39	-2.09	-65.07
NC1=CC=C(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)N=C1	REAL250005007469	0	30	-1.0	-56.80	287.76	-2.37	-59.17
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007470	0	37	0.0	-66.66	323.44	0.05	-66.61
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1CSCN1	REAL250005007471	0	29	-1.0	-46.37	280.29	-2.73	-49.10
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@@H]1CSC[NH2+]1	REAL250005007471	1	30	0.0	-43.42	282.64	-1.36	-44.78
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007472	0	35	0.0	-45.66	296.91	-0.55	-46.21
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007473	0	31	-1.0	-50.35	288.88	-6.78	-57.13
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007474	0	33	0.0	-44.16	287.95	-4.03	-48.19
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007475	0	35	0.0	-43.65	308.76	-3.46	-47.11
NC(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CC1	REAL250005007476	0	31	-1.0	-45.40	282.67	-1.99	-47.39
[NH3+]C(C(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CC1	REAL250005007476	1	32	0.0	-47.26	287.41	-1.74	-49.00
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007477	0	34	0.0	-68.08	297.38	-2.10	-70.18
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007478	0	31	0.0	-44.14	275.78	-1.55	-45.69
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250005007479	0	32	0.0	-49.74	287.04	-0.82	-50.56
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007480	0	36	-1.0	-44.99	318.58	-1.37	-46.36
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007480	1	37	0.0	-47.47	319.72	-1.08	-48.55
NC1=CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)=CC=N1	REAL250005007481	0	30	-1.0	-49.94	287.23	-1.37	-51.31
CC1(C(N)C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250005007482	0	34	-1.0	-45.53	303.99	-1.91	-47.44
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250005007483	0	35	0.0	-67.33	301.45	-1.61	-68.94
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CC[NH2+]C1	REAL250005007484	0	30	0.0	-65.78	275.91	-1.46	-67.24
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1=CCC[NH2+]C1	REAL250005007485	0	33	0.0	-64.67	291.10	-0.56	-65.23
C=CCC(N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007486	0	31	-1.0	-47.76	287.89	-2.44	-50.20
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007486	1	32	0.0	-47.13	289.96	-2.08	-49.21
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007487	0	31	-1.0	-46.72	282.83	-5.87	-52.59
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007488	0	31	-1.0	-46.72	282.83	-5.87	-52.59
O=C([N-]S(=O)(=O)CCN1C=NN=N1)[C@H]1CCC[NH2+]C1	REAL250005007489	0	35	0.0	-61.24	299.65	-0.65	-61.89
[NH3+]CCSCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007490	0	32	0.0	-74.71	303.23	-2.03	-76.74
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CC1	REAL250005007491	0	35	0.0	-43.90	301.61	-0.83	-44.73
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1)C1CC1	REAL250005007492	0	35	0.0	-43.22	302.11	-0.84	-44.06
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007493	0	36	-1.0	-46.24	305.45	-1.70	-47.94
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007493	1	37	0.0	-48.72	306.39	-1.45	-50.17
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007494	0	35	0.0	-67.63	313.46	-3.22	-70.85
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007495	0	35	0.0	-66.70	309.14	-1.41	-68.11
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C1	REAL250005007496	0	35	0.0	-70.66	305.85	-1.48	-72.14
[NH3+]CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CCC1	REAL250005007497	0	35	0.0	-53.36	301.03	-1.67	-55.03
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007498	0	37	0.0	-64.28	316.62	-1.07	-65.35
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC1	REAL250005007499	0	35	0.0	-63.85	307.11	-1.16	-65.01
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007500	0	34	0.0	-54.35	302.13	-0.68	-55.03
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007501	0	34	-1.0	-50.40	304.11	-3.78	-54.18
NC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC=CC1	REAL250005007502	0	32	-1.0	-46.86	289.24	-1.88	-48.74
[NH3+]C1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC=CC1	REAL250005007502	1	33	0.0	-50.84	292.67	-1.62	-52.46
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007503	0	31	0.0	-67.90	286.67	-2.57	-70.47
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007504	0	35	0.0	-54.01	314.93	-0.13	-54.14
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007505	0	28	-1.0	-49.54	268.16	-2.38	-51.92
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007506	0	35	0.0	-62.56	302.56	-1.68	-64.24
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CCN3C=NN=N3)C[C@@H]12	REAL250005007507	0	33	0.0	-67.56	297.35	-1.47	-69.03
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007508	0	28	-1.0	-49.69	268.40	-2.41	-52.10
NOCCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007509	0	31	-1.0	-49.33	289.94	-2.58	-51.91
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007510	0	31	-1.0	-44.69	288.56	-4.70	-49.39
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007511	0	37	0.0	-43.47	308.05	-1.16	-44.63
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007512	0	37	0.0	-44.00	310.96	-1.26	-45.26
CC(C)(ON)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007513	0	31	-1.0	-51.12	283.85	-1.67	-52.79
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007514	0	34	0.0	-44.09	294.31	-1.77	-45.86
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007515	0	34	0.0	-44.86	294.31	-1.78	-46.64
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007516	0	35	0.0	-55.18	301.23	-1.62	-56.80
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007517	0	27	-1.0	-44.58	260.91	-3.61	-48.19
CCOCC(N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007518	0	34	-1.0	-44.87	310.41	-3.72	-48.59
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007519	0	33	-1.0	-48.03	295.13	-2.18	-50.21
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007519	1	34	0.0	-47.42	298.22	-1.85	-49.27
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007520	0	34	0.0	-70.16	302.55	-2.05	-72.21
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007521	0	35	0.0	-48.14	302.03	-1.16	-49.30
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005007522	0	29	0.0	-63.75	269.06	-2.64	-66.39
CC1(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)CC([NH3+])C1	REAL250005007523	0	35	0.0	-66.80	304.27	-1.67	-68.47
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CCN3C=NN=N3)C[C@H]12	REAL250005007524	0	33	0.0	-75.57	296.05	-1.46	-77.03
O=C([N-]S(=O)(=O)CCN1C=NN=N1)C1C=CC[NH2+]C1	REAL250005007525	0	33	0.0	-59.11	291.32	-0.78	-59.89
CC1CC(C(=O)[N-]S(=O)(=O)CCN2C=NN=N2)C[NH2+]1	REAL250005007526	0	35	0.0	-54.49	301.96	-0.69	-55.18
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)CC1	REAL250005007527	0	39	-1.0	-46.59	318.43	1.87	-44.72
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)CC1	REAL250005007527	1	40	0.0	-46.53	327.36	1.42	-45.11
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)CC1	REAL250005007528	0	39	-1.0	-46.60	311.89	1.65	-44.95
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)CC1	REAL250005007528	1	40	0.0	-44.37	312.63	1.89	-42.48
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCC)CC1	REAL250005007529	0	40	0.0	-42.42	328.09	1.54	-40.88
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CC1	REAL250005007530	0	38	0.0	-40.74	306.65	3.10	-37.64
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCC)CC1	REAL250005007531	0	40	0.0	-42.01	328.23	1.61	-40.40
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC([NH3+])C3C2)CC1	REAL250005007532	0	42	0.0	-68.80	334.01	3.18	-65.62
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)CC1	REAL250005007533	0	41	0.0	-38.04	323.05	3.89	-34.15
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)CC1	REAL250005007534	0	39	0.0	-74.10	322.48	1.82	-72.28
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCCC2)CC1	REAL250005007535	0	41	0.0	-51.50	328.40	3.08	-48.42
C=CCC1(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)CC1	REAL250005007536	0	39	0.0	-45.66	319.47	2.49	-43.17
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)CC1	REAL250005007537	0	34	-1.0	-53.61	291.42	1.59	-52.02
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CC1	REAL250005007538	0	36	0.0	-50.32	304.62	1.59	-48.73
C=CCC1(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)CC1	REAL250005007539	0	39	0.0	-49.14	305.79	3.12	-46.02
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)CC1	REAL250005007540	0	42	0.0	-72.37	336.43	3.23	-69.14
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250005007541	0	37	-1.0	-50.04	320.38	1.00	-49.04
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250005007541	1	38	0.0	-45.82	323.45	1.33	-44.49
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CCCC)CC1	REAL250005007542	0	43	0.0	-42.46	349.58	2.32	-40.14
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCCC)CC1	REAL250005007543	0	43	0.0	-41.99	349.73	2.39	-39.60
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)CC1	REAL250005007544	0	41	0.0	-60.53	336.55	3.00	-57.53
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)CC1	REAL250005007545	0	38	0.0	-54.26	312.12	2.59	-51.67
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)CC1	REAL250005007546	0	39	0.0	-74.43	318.45	2.84	-71.59
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])CC1	REAL250005007547	0	37	0.0	-68.61	306.31	0.63	-67.98
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC)(CC)C[NH3+])CC1	REAL250005007548	0	43	0.0	-66.62	336.73	1.45	-65.17
C=CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)CC1	REAL250005007549	0	41	0.0	-59.45	329.20	2.07	-57.38
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)CCCCC#N)CC1	REAL250005007550	0	40	-1.0	-55.15	349.92	1.74	-53.41
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N)CC1	REAL250005007550	1	41	0.0	-56.56	353.00	2.07	-54.49
C=CCC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)CC1	REAL250005007551	0	35	0.0	-48.82	293.36	1.39	-47.43
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])CC1	REAL250005007552	0	37	0.0	-61.32	304.64	0.49	-60.83
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CC1	REAL250005007553	0	36	0.0	-80.93	308.43	1.06	-79.87
C=CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)CC1	REAL250005007554	0	38	0.0	-45.68	307.93	2.39	-43.29
C=CCC1(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])CC1	REAL250005007555	0	43	0.0	-64.06	327.54	2.64	-61.42
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)CC1	REAL250005007556	0	37	-1.0	-51.42	328.43	0.96	-50.46
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)CC1	REAL250005007556	1	38	0.0	-51.28	331.48	1.29	-49.99
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)CC1	REAL250005007557	0	41	0.0	-68.04	318.83	2.41	-65.63
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)CC1	REAL250005007558	0	42	0.0	-74.11	334.66	4.09	-70.02
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CC)CCC[NH2+]2)CC1	REAL250005007559	0	41	0.0	-47.62	328.83	3.01	-44.61
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC([NH2+]C)C2)CC1	REAL250005007560	0	38	0.0	-61.72	316.87	2.34	-59.38
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)CC1	REAL250005007561	0	35	0.0	-78.23	299.40	1.08	-77.15
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)CC1	REAL250005007561	1	34	-1.0	-56.51	309.76	-0.08	-56.59
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)CC1	REAL250005007562	0	34	-1.0	-41.95	293.07	1.25	-40.70
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC)CC1	REAL250005007563	0	38	0.0	-70.06	318.78	-0.05	-70.11
C=CCC1(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CC1	REAL250005007564	0	38	0.0	-57.37	319.41	1.13	-56.24
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)CC1	REAL250005007565	0	39	0.0	-86.91	329.48	1.92	-84.99
C=CCC1(S(=O)(=O)[N-]C(=O)C2(N)CC3(CCC3)C2)CC1	REAL250005007566	0	41	-1.0	-49.46	327.23	3.16	-46.30
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)CC1	REAL250005007566	1	42	0.0	-50.70	339.11	2.57	-48.13
C=CCC1(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)CC1	REAL250005007567	0	40	0.0	-82.47	333.86	4.34	-78.13
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2CC)CC1	REAL250005007568	0	41	0.0	-59.48	336.56	2.59	-56.89
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CC1	REAL250005007569	0	38	0.0	-71.78	310.51	2.05	-69.73
C=CCC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)CC1	REAL250005007570	0	38	0.0	-52.59	309.34	2.76	-49.83
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])CC1	REAL250005007571	0	39	0.0	-56.66	324.31	0.18	-56.48
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C)CC1	REAL250005007572	0	40	-1.0	-48.16	328.30	0.38	-47.78
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CC1	REAL250005007573	0	38	0.0	-40.48	307.14	1.33	-39.15
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005007574	0	41	0.0	-68.01	325.72	2.57	-65.44
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250005007575	0	41	0.0	-45.61	314.85	2.54	-43.07
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005007576	0	41	0.0	-57.30	324.89	2.13	-55.17
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250005007577	0	41	0.0	-69.48	326.57	2.65	-66.83
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)CC1	REAL250005007578	0	41	0.0	-64.96	333.04	2.66	-62.30
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])CC1	REAL250005007579	0	35	0.0	-56.31	289.53	1.48	-54.83
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)CC1	REAL250005007580	0	40	0.0	-36.34	303.83	3.63	-32.71
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)CC1	REAL250005007581	0	42	0.0	-40.21	339.22	4.50	-35.71
C=CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)CC1	REAL250005007582	0	42	0.0	-45.43	335.24	3.53	-41.90
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])CC1	REAL250005007583	0	39	0.0	-60.13	314.61	1.18	-58.95
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CC1	REAL250005007584	0	36	0.0	-44.32	302.98	2.12	-42.20
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC2CCC[NH2+]C2)CC1	REAL250005007585	0	42	0.0	-72.92	347.04	3.37	-69.55
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])CC1	REAL250005007586	0	36	0.0	-44.24	295.22	1.03	-43.21
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)CC(=C)Cl)CC1	REAL250005007587	0	34	-1.0	-45.61	317.49	0.80	-44.81
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C[NH3+])O2)CC1	REAL250005007588	0	38	0.0	-82.67	330.81	0.98	-81.69
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(CN)O2)CC1	REAL250005007588	1	37	-1.0	-57.33	327.35	0.57	-56.76
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=NN2C)CC1	REAL250005007589	0	38	0.0	-45.47	312.12	1.08	-44.39
C=CCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)CC1	REAL250005007590	0	41	0.0	-53.75	339.11	4.41	-49.34
C=CCC1(S(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)CC1	REAL250005007591	0	42	0.0	-59.83	344.22	3.27	-56.56
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)CC1	REAL250005007592	0	33	-1.0	-55.03	290.64	-2.27	-57.30
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)CC1	REAL250005007592	1	34	0.0	-54.35	294.14	-1.89	-56.24
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)CC1	REAL250005007593	0	35	0.0	-58.17	301.88	1.62	-56.55
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)CC1	REAL250005007594	0	42	0.0	-57.51	332.12	3.63	-53.88
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C=CC)CC1	REAL250005007595	0	42	0.0	-61.38	347.49	3.97	-57.41
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CC1	REAL250005007596	0	36	0.0	-44.64	290.08	2.64	-42.00
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)CC1	REAL250005007597	0	41	0.0	-54.36	326.83	3.48	-50.88
C=CCC1(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)CC1	REAL250005007598	0	39	0.0	-73.64	312.52	3.68	-69.96
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)CC1	REAL250005007599	0	39	0.0	-59.93	301.75	2.90	-57.03
C=CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)CC1	REAL250005007600	0	39	0.0	-48.88	318.91	2.77	-46.11
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)CC1	REAL250005007601	0	35	0.0	-42.46	293.99	1.31	-41.15
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CC1	REAL250005007602	0	38	0.0	-66.64	305.10	2.93	-63.71
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)CC1	REAL250005007603	0	34	-1.0	-55.05	302.56	2.93	-52.12
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)CC1	REAL250005007604	0	34	-1.0	-57.98	304.14	2.10	-55.88
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)CC1	REAL250005007605	0	38	0.0	-89.05	329.98	2.25	-86.80
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CC1	REAL250005007606	0	38	0.0	-61.90	310.81	2.62	-59.28
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)C(C)C)CC1	REAL250005007607	0	36	-1.0	-50.92	300.39	0.10	-50.82
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)CC1	REAL250005007607	1	37	0.0	-45.96	303.47	0.42	-45.54
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)CC1	REAL250005007608	0	39	-1.0	-50.33	324.70	0.93	-49.40
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)CC1	REAL250005007608	1	40	0.0	-44.23	327.80	1.26	-42.97
C=CCC1(S(=O)(=O)[N-]C(=O)CCCC[NH3+])CC1	REAL250005007609	0	37	0.0	-72.33	314.13	0.80	-71.53
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)CC1	REAL250005007610	0	34	-1.0	-51.27	301.32	-4.17	-55.44
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)CC1	REAL250005007611	0	34	-1.0	-52.58	299.33	2.61	-49.97
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C)CC1	REAL250005007612	0	43	0.0	-41.50	330.35	3.64	-37.86
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)C2=CC=CC=C2)CC1	REAL250005007613	0	37	-1.0	-50.37	323.87	1.84	-48.53
C=CCC1(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])CC1	REAL250005007614	0	43	0.0	-77.02	357.12	2.37	-74.65
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)CC1	REAL250005007615	0	39	-1.0	-41.25	309.15	1.98	-39.27
C=CCC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)CC1	REAL250005007616	0	37	-1.0	-49.19	293.38	1.76	-47.43
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CC1	REAL250005007616	1	38	0.0	-53.40	298.15	1.99	-51.41
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)CC1	REAL250005007617	0	38	0.0	-76.31	328.29	3.09	-73.22
C=CCC1(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])CC1	REAL250005007618	0	40	0.0	-74.40	335.62	1.58	-72.82
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(N)=C2)CC1	REAL250005007619	0	37	-1.0	-57.56	321.71	3.07	-54.49
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C(C)=C2)CC1	REAL250005007620	0	37	-1.0	-56.54	320.42	3.69	-52.85
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=C2)CC1	REAL250005007621	0	37	-1.0	-51.65	319.69	3.65	-48.00
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(N)=C2)CC1	REAL250005007622	0	37	-1.0	-51.74	319.68	3.64	-48.10
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)CC1	REAL250005007623	0	41	0.0	-64.38	329.87	2.71	-61.67
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CC1	REAL250005007624	0	36	0.0	-43.14	291.67	2.83	-40.31
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)CC1	REAL250005007625	0	37	-1.0	-44.25	308.80	1.84	-42.41
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)CC1	REAL250005007625	1	38	0.0	-50.72	313.09	1.45	-49.27
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(N)CCC)CC1	REAL250005007626	0	39	-1.0	-48.16	325.15	1.13	-47.03
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])CCC)CC1	REAL250005007626	1	40	0.0	-49.00	325.82	1.33	-47.67
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)CC1	REAL250005007627	0	35	0.0	-59.57	293.24	1.13	-58.44
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)CC1	REAL250005007628	0	42	0.0	-65.41	331.05	4.21	-61.20
C=CCC1(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])CC1	REAL250005007629	0	35	0.0	-66.59	308.54	-2.92	-69.51
C=CCC1(S(=O)(=O)[N-]C(=O)CNC(=O)CN)CC1	REAL250005007629	1	34	-1.0	-47.45	305.24	-3.33	-50.78
C=CCC1(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)CC1	REAL250005007630	0	40	0.0	-64.58	325.48	-0.21	-64.79
C=CCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CC1	REAL250005007631	0	38	0.0	-41.67	324.67	2.95	-38.72
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)CC1	REAL250005007632	0	41	0.0	-60.33	326.30	1.47	-58.86
C=CCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CC1	REAL250005007633	0	38	0.0	-52.87	317.43	3.57	-49.30
C=CCC1(S(=O)(=O)[N-]C(=O)CNC2=CC=CC=C2)CC1	REAL250005007634	0	37	-1.0	-47.59	324.59	3.16	-44.43
C=CCC1(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)CC1	REAL250005007635	0	37	0.0	-39.85	310.16	1.90	-37.95
C=CCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)CC1	REAL250005007636	0	40	0.0	-52.59	331.72	2.48	-50.11
C=CCC1(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)CC1	REAL250005007637	0	35	0.0	-39.77	302.98	2.10	-37.67
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CC1	REAL250005007638	0	38	0.0	-41.35	313.38	2.07	-39.28
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](N)CCSC)CC1	REAL250005007639	0	37	-1.0	-50.55	322.48	1.77	-48.78
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC)CC1	REAL250005007639	1	38	0.0	-48.07	325.60	2.10	-45.97
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)CC1	REAL250005007640	0	36	-1.0	-49.55	291.45	1.40	-48.15
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)CC1	REAL250005007640	1	37	0.0	-44.75	294.48	1.72	-43.03
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)CC1	REAL250005007641	0	35	0.0	-42.24	285.56	2.78	-39.46
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](N)C2=CC=CC=C2)CC1	REAL250005007642	0	37	-1.0	-48.86	315.73	2.77	-46.09
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CC1	REAL250005007643	0	38	0.0	-41.96	312.19	2.62	-39.34
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CCSC)CC1	REAL250005007644	0	37	-1.0	-47.11	319.13	1.62	-45.49
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC)CC1	REAL250005007644	1	38	0.0	-48.35	333.73	1.16	-47.19
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)CC1	REAL250005007645	0	36	-1.0	-47.42	303.98	0.57	-46.85
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)CC1	REAL250005007645	1	37	0.0	-45.70	290.20	1.29	-44.41
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC)CC1	REAL250005007646	0	39	-1.0	-51.04	320.01	1.19	-49.85
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC)CC1	REAL250005007646	1	40	0.0	-45.28	323.11	1.51	-43.77
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CC1	REAL250005007647	0	36	0.0	-71.03	297.87	2.93	-68.10
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CC1	REAL250005007648	0	38	0.0	-40.25	306.40	3.16	-37.09
C=CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)CC1	REAL250005007649	0	36	0.0	-62.91	293.38	1.70	-61.21
C=CCC1(S(=O)(=O)[N-]C(=O)C2CNCCO2)CC1	REAL250005007649	1	35	-1.0	-53.82	299.02	-0.54	-54.36
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)CC1	REAL250005007650	0	35	0.0	-66.30	287.40	1.22	-65.08
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)CCC)CC1	REAL250005007651	0	36	-1.0	-46.70	309.52	0.47	-46.23
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCC)CC1	REAL250005007651	1	37	0.0	-45.06	310.64	0.77	-44.29
C=CCC1(S(=O)(=O)[N-]C(=O)C2CSCN2)CC1	REAL250005007652	0	32	-1.0	-47.32	288.61	-0.06	-47.38
C=CCC1(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CC1	REAL250005007652	1	33	0.0	-40.10	288.19	2.19	-37.91
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)CCOC)CC1	REAL250005007653	0	37	-1.0	-47.59	321.69	-1.24	-48.83
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCOC)CC1	REAL250005007653	1	38	0.0	-47.25	322.81	-0.93	-48.18
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)CCCC)CC1	REAL250005007654	0	39	-1.0	-50.14	329.06	1.22	-48.92
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC)CC1	REAL250005007654	1	40	0.0	-44.93	332.15	1.55	-43.38
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=CC=C2)CC1	REAL250005007655	0	37	-1.0	-49.38	324.02	1.92	-47.46
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)CC1	REAL250005007656	0	41	0.0	-67.58	329.72	2.62	-64.96
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)CC1	REAL250005007657	0	41	0.0	-55.35	326.63	2.25	-53.10
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)CC1	REAL250005007658	0	41	0.0	-43.70	324.32	3.28	-40.42
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)CC1	REAL250005007659	0	38	0.0	-56.20	312.20	1.90	-54.30
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CC)CC[NH2+]C2)CC1	REAL250005007660	0	41	0.0	-51.29	322.91	3.62	-47.67
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(N)=C2)CC1	REAL250005007661	0	34	-1.0	-51.28	309.37	2.41	-48.87
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)CC1	REAL250005007662	0	41	0.0	-77.76	328.05	2.68	-75.08
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)CC1	REAL250005007663	0	41	0.0	-59.68	319.18	2.37	-57.31
C=CCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)CC1	REAL250005007664	0	40	0.0	-41.83	323.38	1.36	-40.47
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)CC1	REAL250005007665	0	33	-1.0	-54.54	299.12	1.16	-53.38
C=CCC1(S(=O)(=O)[N-]C(=O)C2(N)CCC2)CC1	REAL250005007666	0	34	-1.0	-49.65	292.77	0.20	-49.45
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)CC1	REAL250005007666	1	35	0.0	-51.88	280.57	1.57	-50.31
C=CCC1(S(=O)(=O)[N-]C(=O)C2COCCN2)CC1	REAL250005007667	0	35	-1.0	-48.97	298.33	-1.40	-50.37
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)CC1	REAL250005007668	0	38	0.0	-44.91	308.03	3.19	-41.72
C=CCC1(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)CC1	REAL250005007669	0	39	0.0	-41.07	321.09	0.52	-40.55
C=CCC1(S(=O)(=O)[N-]C(=O)CC2COCCN2)CC1	REAL250005007669	1	38	-1.0	-48.12	311.11	0.21	-47.91
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)CC1	REAL250005007670	0	35	-1.0	-47.42	297.56	-0.71	-48.13
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N)S2)CC1	REAL250005007671	0	30	-1.0	-53.68	276.94	0.93	-52.75
C=CCC1(S(=O)(=O)[N-]C(=O)COCC[NH3+])CC1	REAL250005007672	0	35	0.0	-63.04	304.93	-0.43	-63.47
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])CC1	REAL250005007673	0	40	0.0	-63.39	326.73	0.98	-62.41
C=CCC1(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])CC1	REAL250005007674	0	37	0.0	-65.47	310.60	0.75	-64.72
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CC=C)CCC[NH2+]2)CC1	REAL250005007675	0	42	0.0	-48.71	342.29	3.41	-45.30
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)CC1	REAL250005007676	0	41	0.0	-39.40	315.79	3.54	-35.86
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])CC1	REAL250005007677	0	37	0.0	-40.58	296.37	1.51	-39.07
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2O)CC1	REAL250005007678	0	35	-1.0	-57.41	312.26	0.91	-56.50
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)CC1	REAL250005007679	0	35	0.0	-82.49	312.92	0.34	-82.15
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)CC1	REAL250005007679	1	34	-1.0	-56.90	309.45	-0.07	-56.97
C=CCC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)CC1	REAL250005007680	0	39	0.0	-47.54	316.79	2.33	-45.21
C=CCC1(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CC1	REAL250005007681	0	35	0.0	-57.12	288.16	2.04	-55.08
C=CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)CC1	REAL250005007682	0	40	0.0	-62.58	311.46	0.25	-62.33
C=CCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CC1	REAL250005007683	0	38	0.0	-41.56	318.07	1.51	-40.05
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2N)CC1	REAL250005007684	0	34	-1.0	-47.44	305.47	2.45	-44.99
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)COC)CC1	REAL250005007685	0	34	-1.0	-48.01	300.48	-2.00	-50.01
C=CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)CC1	REAL250005007686	0	39	0.0	-60.28	326.04	2.31	-57.97
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)CC1	REAL250005007687	0	33	-1.0	-44.48	300.37	-0.04	-44.52
C=CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])CC1	REAL250005007688	0	40	0.0	-69.22	317.58	1.13	-68.09
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)CC1	REAL250005007689	0	39	0.0	-55.95	317.16	3.45	-52.50
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)CC1	REAL250005007690	0	35	0.0	-55.29	284.84	1.72	-53.57
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)CC1	REAL250005007691	0	35	0.0	-66.98	299.61	-0.67	-67.65
C#CCNCC(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250005007692	0	32	-1.0	-50.28	295.77	0.52	-49.76
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250005007692	1	33	0.0	-43.79	298.74	1.89	-41.90
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)CC1	REAL250005007693	0	42	0.0	-49.96	336.79	4.50	-45.46
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)CC1	REAL250005007694	0	36	0.0	-70.58	320.48	-0.48	-71.06
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(CN)N=C2)CC1	REAL250005007694	1	35	-1.0	-47.32	317.01	-0.88	-48.20
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)CC1	REAL250005007695	0	34	-1.0	-53.43	300.01	1.32	-52.11
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)CC1	REAL250005007696	0	34	-1.0	-61.58	307.64	0.52	-61.06
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(N)=CC=C2C)CC1	REAL250005007697	0	37	-1.0	-53.78	316.89	3.34	-50.44
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)CC1	REAL250005007698	0	42	0.0	-62.55	344.02	0.96	-61.59
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)CC(C)CC)CC1	REAL250005007699	0	42	-1.0	-50.41	342.92	1.61	-48.80
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)CC)CC1	REAL250005007699	1	43	0.0	-44.31	346.02	1.93	-42.38
C=CCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)CC1	REAL250005007700	0	40	0.0	-41.08	332.28	2.83	-38.25
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCC2)CC1	REAL250005007701	0	38	0.0	-48.61	307.89	2.10	-46.51
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)[NH2+]CC)CC1	REAL250005007702	0	37	0.0	-40.44	309.92	1.91	-38.53
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)[NH2+]CCC)CC1	REAL250005007703	0	40	0.0	-40.04	331.42	2.67	-37.37
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)CC1	REAL250005007704	0	38	0.0	-38.58	321.63	2.62	-35.96
C=CCC1(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)CC1	REAL250005007705	0	39	0.0	-69.83	317.04	2.18	-67.65
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)CC1	REAL250005007706	0	41	0.0	-43.37	323.06	2.62	-40.75
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)CC1	REAL250005007707	0	37	0.0	-84.02	319.77	-0.30	-84.32
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CC1	REAL250005007708	0	38	0.0	-65.16	313.68	2.02	-63.14
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)CC1	REAL250005007709	0	36	0.0	-64.14	299.07	1.57	-62.57
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)CC1	REAL250005007709	1	35	-1.0	-53.94	300.46	-0.47	-54.41
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)CC1	REAL250005007710	0	33	-1.0	-59.07	300.17	1.06	-58.01
C=CCC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CC1	REAL250005007711	0	38	0.0	-47.63	313.73	0.93	-46.70
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)CC1	REAL250005007712	0	39	0.0	-45.38	318.29	0.46	-44.92
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CNCCO2)CC1	REAL250005007712	1	38	-1.0	-48.38	315.23	-0.98	-49.36
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)CC1	REAL250005007713	0	37	-1.0	-51.24	317.29	1.16	-50.08
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CC1	REAL250005007713	1	38	0.0	-43.65	322.26	1.51	-42.14
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)CC1	REAL250005007714	0	41	0.0	-66.73	336.07	2.79	-63.94
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)CC1	REAL250005007715	0	32	-1.0	-54.97	284.18	0.46	-54.51
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250005007716	0	40	-1.0	-49.84	341.87	1.78	-48.06
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250005007716	1	41	0.0	-44.78	344.95	2.11	-42.67
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)CC1	REAL250005007717	0	36	0.0	-65.37	304.12	0.64	-64.73
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)CC1	REAL250005007717	1	35	-1.0	-52.91	293.80	0.24	-52.67
C=CCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)CC1	REAL250005007718	0	43	0.0	-40.45	336.78	1.84	-38.61
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)CC1	REAL250005007719	0	41	0.0	-40.48	322.95	3.35	-37.13
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)CC1	REAL250005007720	0	37	-1.0	-50.90	314.58	1.00	-49.90
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CC1	REAL250005007720	1	38	0.0	-45.92	317.71	1.32	-44.60
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C[NH2+]C)CC1	REAL250005007721	0	37	0.0	-56.61	310.30	1.78	-54.83
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2N)CC1	REAL250005007722	0	37	-1.0	-51.36	323.26	2.76	-48.60
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC)[NH2+]C)CC1	REAL250005007723	0	37	0.0	-41.61	306.65	1.72	-39.89
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)CC1	REAL250005007724	0	35	0.0	-67.05	295.37	0.54	-66.51
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)CC1	REAL250005007725	0	41	0.0	-49.77	324.82	2.71	-47.06
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])CC1	REAL250005007726	0	37	0.0	-62.54	304.85	0.53	-62.01
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)CC1	REAL250005007727	0	33	-1.0	-60.67	300.03	0.19	-60.48
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])CC1	REAL250005007728	0	38	0.0	-43.99	320.89	2.85	-41.14
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)CC1	REAL250005007729	0	41	0.0	-71.34	321.40	2.59	-68.75
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)CC1	REAL250005007730	0	41	0.0	-41.32	325.20	3.67	-37.65
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)CC1	REAL250005007731	0	41	0.0	-56.58	319.37	3.46	-53.12
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)CC1	REAL250005007732	0	37	0.0	-68.75	323.84	1.24	-67.51
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(CN)=C2)CC1	REAL250005007732	1	36	-1.0	-51.72	321.55	0.21	-51.51
C=CCC1(S(=O)(=O)[N-]C(=O)CCCC[NH2+]C)CC1	REAL250005007733	0	40	0.0	-67.14	335.87	2.68	-64.46
C=CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=N2)CC1	REAL250005007734	0	36	-1.0	-58.04	320.26	1.12	-56.92
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(NC)=C2)CC1	REAL250005007735	0	37	-1.0	-57.36	324.28	3.19	-54.17
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)CCC(C)C)CC1	REAL250005007736	0	42	-1.0	-50.27	346.63	1.74	-48.53
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)CC1	REAL250005007736	1	43	0.0	-45.24	349.71	2.07	-43.17
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])CC1	REAL250005007737	0	41	0.0	-64.70	334.29	1.60	-63.10
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2[NH2+]C3)CC1	REAL250005007738	0	42	0.0	-61.53	311.44	3.41	-58.12
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)CC1	REAL250005007739	0	43	0.0	-40.43	336.79	1.83	-38.60
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)CC1	REAL250005007740	0	32	-1.0	-48.84	292.57	-0.16	-49.00
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CC1	REAL250005007740	1	33	0.0	-43.36	276.91	1.87	-41.49
C=CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)CC1	REAL250005007741	0	38	0.0	-42.87	314.92	1.85	-41.02
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)CC1	REAL250005007742	0	34	-1.0	-50.93	287.75	-3.47	-54.40
C=CCC1(S(=O)(=O)[N-]C(=O)C2(N)CCC(C)C2)CC1	REAL250005007743	0	40	-1.0	-49.58	327.85	1.34	-48.24
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)CC1	REAL250005007743	1	41	0.0	-53.30	319.32	2.73	-50.57
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)C2CCOC2)CC1	REAL250005007744	0	38	-1.0	-48.76	305.20	-0.15	-48.91
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)CC1	REAL250005007744	1	39	0.0	-49.06	314.39	0.49	-48.57
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])[C@@H](C)CC)CC1	REAL250005007745	0	43	0.0	-41.64	341.40	1.99	-39.65
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC)CC1	REAL250005007746	0	36	-1.0	-49.21	318.95	-0.35	-49.56
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])CC1	REAL250005007747	0	36	0.0	-40.03	291.54	-0.45	-40.48
C=CCC1(S(=O)(=O)[N-]C(=O)C2C3NCCOC32)CC1	REAL250005007748	0	36	-1.0	-50.32	301.14	-0.92	-51.24
C=CCC1(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)CC1	REAL250005007748	1	37	0.0	-50.68	301.90	0.84	-49.84
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC)CC1	REAL250005007749	0	38	0.0	-40.81	321.18	-0.83	-41.64
C=CCC1(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)CC1	REAL250005007750	0	39	0.0	-58.59	320.31	2.64	-55.95
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)C2CC2)CC1	REAL250005007751	0	34	-1.0	-46.54	282.97	1.36	-45.18
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)CC1	REAL250005007751	1	35	0.0	-46.43	296.29	0.86	-45.57
C=CCC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC2C)CC1	REAL250005007752	0	40	-1.0	-53.10	324.82	1.49	-51.61
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)CC1	REAL250005007752	1	41	0.0	-52.11	326.75	1.47	-50.64
C=CCC1(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)CC1	REAL250005007753	0	41	0.0	-60.71	312.13	2.73	-57.98
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])N=NN2C)CC1	REAL250005007754	0	37	0.0	-46.70	316.51	-0.84	-47.54
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(CN)N=NN2C)CC1	REAL250005007754	1	36	-1.0	-48.15	313.05	-1.23	-49.38
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)CC1	REAL250005007755	0	37	0.0	-76.67	322.76	0.75	-75.92
C=CCC1(S(=O)(=O)[N-]C(=O)C2(N)CC(OC)C2)CC1	REAL250005007756	0	38	-1.0	-46.62	310.35	0.26	-46.36
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC(OC)C2)CC1	REAL250005007756	1	39	0.0	-49.38	313.23	0.50	-48.88
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)CC1	REAL250005007757	0	39	0.0	-77.09	323.74	0.78	-76.31
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])CC1	REAL250005007758	0	37	0.0	-68.19	309.84	0.53	-67.66
C=CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCC3)CC1	REAL250005007759	0	42	0.0	-61.85	336.80	3.11	-58.74
C=CCC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)CC1	REAL250005007760	0	41	0.0	-60.41	329.42	3.97	-56.44
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC2)CC1	REAL250005007761	0	35	0.0	-49.34	298.09	1.49	-47.85
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](N)CCCC)CC1	REAL250005007762	0	39	-1.0	-46.45	322.70	2.12	-44.33
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCCC)CC1	REAL250005007762	1	40	0.0	-45.16	323.83	2.41	-42.75
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)CC1	REAL250005007763	0	33	-1.0	-51.08	298.06	2.02	-49.06
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@]2(N)CC[C@H](O)C2)CC1	REAL250005007764	0	38	-1.0	-52.46	318.54	-2.44	-54.90
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)CC1	REAL250005007764	1	39	0.0	-51.54	322.13	-2.29	-53.83
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)CC1	REAL250005007765	0	37	-1.0	-51.94	314.98	0.66	-51.28
C=CCC1(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)CC1	REAL250005007766	0	37	0.0	-47.19	310.54	-0.12	-47.31
C=CCC1(S(=O)(=O)[N-]C(=O)C23COC(CN2)C3)CC1	REAL250005007766	1	36	-1.0	-49.39	307.64	-1.43	-50.82
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250005007767	0	38	0.0	-66.84	306.78	1.92	-64.92
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)CC1	REAL250005007768	0	33	0.0	-67.14	288.34	1.16	-65.98
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)CN2C=NC=N2)CC1	REAL250005007769	0	36	-1.0	-49.09	319.81	1.69	-47.40
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CC1	REAL250005007770	0	36	0.0	-67.01	303.37	1.98	-65.03
C=CCC(N)C(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250005007771	0	34	-1.0	-46.29	301.30	0.22	-46.07
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250005007771	1	35	0.0	-44.35	302.39	0.54	-43.81
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)CC1	REAL250005007772	0	34	-1.0	-47.85	291.93	-2.69	-50.54
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3[NH3+])CC1	REAL250005007773	0	42	0.0	-42.49	318.00	3.20	-39.29
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)CC1	REAL250005007774	0	34	-1.0	-47.85	291.93	-2.69	-50.54
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CC1	REAL250005007775	0	38	0.0	-59.40	308.75	2.92	-56.48
C=CCC1(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)CC1	REAL250005007776	0	39	0.0	-70.34	322.57	2.55	-67.79
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C2CC2)CC1	REAL250005007777	0	42	0.0	-64.48	342.23	3.24	-61.24
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)CC1	REAL250005007778	0	42	0.0	-46.30	329.67	2.90	-43.40
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)CC1	REAL250005007779	0	35	0.0	-51.24	295.56	0.97	-50.27
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)CC1	REAL250005007779	1	34	-1.0	-50.14	292.10	0.56	-49.58
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)CC1	REAL250005007780	0	42	0.0	-41.20	323.45	3.93	-37.27
C=CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)CC1	REAL250005007781	0	41	0.0	-62.24	331.61	3.22	-59.02
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC3(CC3)C[NH2+]2)CC1	REAL250005007782	0	42	0.0	-39.44	346.22	3.41	-36.03
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N)N=C2C)CC1	REAL250005007783	0	35	-1.0	-48.94	311.38	2.12	-46.82
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@]2(N)C[C@H](OC)C2)CC1	REAL250005007784	0	38	-1.0	-48.67	311.20	0.43	-48.24
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])C[C@H](OC)C2)CC1	REAL250005007784	1	39	0.0	-49.73	327.87	-0.54	-50.27
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)CC1	REAL250005007785	0	41	0.0	-42.30	321.04	3.36	-38.94
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)CC1	REAL250005007786	0	41	0.0	-62.06	332.05	3.14	-58.92
C=CCC1(S(=O)(=O)[N-]C(=O)CSCC[NH3+])CC1	REAL250005007787	0	35	0.0	-75.43	315.66	0.59	-74.84
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CC1	REAL250005007788	0	38	0.0	-40.72	306.91	2.70	-38.02
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CC1	REAL250005007789	0	38	0.0	-41.17	318.21	1.58	-39.59
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)CC1	REAL250005007790	0	38	0.0	-40.61	313.15	3.31	-37.30
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)CC1	REAL250005007791	0	41	0.0	-43.26	326.87	2.74	-40.52
C=CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)CC1	REAL250005007792	0	35	0.0	-47.91	298.13	1.12	-46.79
C=CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)CC1	REAL250005007793	0	41	0.0	-44.25	323.29	3.34	-40.91
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C(C)[NH3+])CC1	REAL250005007794	0	37	0.0	-52.13	312.02	0.89	-51.24
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C(C)N)CC1	REAL250005007794	1	36	-1.0	-48.94	308.57	0.57	-48.37
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)CC1	REAL250005007795	0	39	-1.0	-51.38	316.44	0.79	-50.59
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)CC1	REAL250005007795	1	40	0.0	-49.21	318.54	1.15	-48.06
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)CC1	REAL250005007796	0	42	0.0	-41.79	341.90	3.04	-38.75
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)CC1	REAL250005007797	0	38	0.0	-61.45	316.83	2.26	-59.19
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)CC1	REAL250005007798	0	41	0.0	-45.18	317.94	3.42	-41.76
C=CCC1(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])CC1	REAL250005007799	0	38	0.0	-68.33	325.88	-0.59	-68.92
C=CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)CC1	REAL250005007800	0	39	0.0	-43.95	322.86	2.72	-41.23
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)CC1	REAL250005007801	0	42	0.0	-45.59	321.05	3.96	-41.63
C=CCC1(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)CC1	REAL250005007802	0	34	-1.0	-55.68	307.55	0.16	-55.52
C=CCC1(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)CC1	REAL250005007803	0	39	0.0	-69.24	322.40	2.51	-66.73
C=CCC1(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])CC1	REAL250005007804	0	38	0.0	-68.02	321.56	1.23	-66.79
C=CCC1(S(=O)(=O)[N-]C(=O)CC[C@@H]2C[C@H]([NH3+])C2)CC1	REAL250005007805	0	41	0.0	-73.31	333.35	2.90	-70.41
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CC1	REAL250005007806	0	38	0.0	-75.57	316.64	1.26	-74.31
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CC1	REAL250005007807	0	38	0.0	-53.91	309.38	1.01	-52.90
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC)CC1	REAL250005007808	0	36	-1.0	-49.47	321.42	-0.26	-49.73
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC)CC1	REAL250005007808	1	37	0.0	-38.83	322.29	0.15	-38.68
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)CC1	REAL250005007809	0	42	0.0	-57.17	345.92	2.58	-54.59
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)CC1	REAL250005007810	0	41	0.0	-37.99	333.23	2.99	-35.00
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)CC1	REAL250005007811	0	42	0.0	-45.16	326.05	2.36	-42.80
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)CC1	REAL250005007812	0	42	0.0	-70.80	335.73	3.40	-67.40
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]3)CC1	REAL250005007813	0	42	0.0	-57.62	335.06	3.96	-53.66
C=CCC1(S(=O)(=O)[N-]C(=O)CCC([NH3+])CC)CC1	REAL250005007814	0	40	0.0	-64.36	329.05	1.56	-62.80
C=CCC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CC1	REAL250005007815	0	38	0.0	-64.85	319.53	1.46	-63.39
C=CCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]CC)CC1	REAL250005007816	0	37	0.0	-53.52	314.55	1.94	-51.58
C=CCC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC3CC32)CC1	REAL250005007817	0	41	-1.0	-52.78	333.24	2.12	-50.66
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)CC1	REAL250005007817	1	42	0.0	-51.70	335.82	2.21	-49.49
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005007818	0	41	0.0	-68.01	325.72	2.57	-65.44
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC)CC1	REAL250005007819	0	37	-1.0	-50.29	318.33	-1.18	-51.47
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)CC1	REAL250005007820	0	41	0.0	-55.08	331.73	2.46	-52.62
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)CC1	REAL250005007821	0	41	0.0	-41.56	323.14	3.28	-38.28
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)CC1	REAL250005007822	0	41	0.0	-41.60	323.16	3.28	-38.32
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)CC1	REAL250005007823	0	39	0.0	-50.03	322.37	-0.21	-50.24
C=CCC1(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)CC1	REAL250005007824	0	35	-1.0	-48.83	286.70	1.70	-47.13
C=CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CC1	REAL250005007824	1	36	0.0	-51.37	291.70	2.03	-49.34
C=CCC1(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CC1	REAL250005007825	0	34	0.0	-67.44	299.10	0.06	-67.38
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)CC1	REAL250005007826	0	43	0.0	-73.21	340.57	2.23	-70.98
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)C2CCCC2)CC1	REAL250005007827	0	40	-1.0	-51.84	324.94	1.31	-50.53
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)CC1	REAL250005007827	1	41	0.0	-45.35	328.53	1.94	-43.41
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)CC1	REAL250005007828	0	34	-1.0	-57.44	295.83	0.96	-56.48
C=CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)CC1	REAL250005007829	0	42	0.0	-45.06	333.60	3.46	-41.60
C=CCC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)CC1	REAL250005007830	0	41	0.0	-70.69	330.71	2.27	-68.42
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)CCOCC)CC1	REAL250005007831	0	40	-1.0	-51.10	341.60	-0.30	-51.40
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCOCC)CC1	REAL250005007831	1	41	0.0	-47.24	344.67	0.03	-47.21
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)CC1	REAL250005007832	0	41	0.0	-42.34	326.23	3.32	-39.02
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)CC1	REAL250005007833	0	39	0.0	-68.80	326.19	-0.33	-69.13
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(CC=C)CC1	REAL250005007834	0	38	0.0	-52.96	327.35	2.50	-50.46
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)CC1	REAL250005007835	0	41	0.0	-66.53	322.76	3.60	-62.93
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C)CC1	REAL250005007836	0	42	-1.0	-51.43	336.88	1.68	-49.75
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)CC1	REAL250005007836	1	43	0.0	-42.50	338.43	2.00	-40.50
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CC1	REAL250005007837	0	41	0.0	-68.93	328.06	2.68	-66.25
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=NN2C)CC1	REAL250005007838	0	37	-1.0	-48.32	319.55	0.16	-48.16
C=CCC1(S(=O)(=O)[N-]C(=O)C(CC(C)C)ON)CC1	REAL250005007839	0	40	-1.0	-52.56	336.46	2.30	-50.26
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)CC1	REAL250005007840	0	37	0.0	-84.46	325.92	0.33	-84.13
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)CC1	REAL250005007841	0	33	-1.0	-54.17	294.55	0.21	-53.96
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)CC1	REAL250005007841	1	34	0.0	-84.74	307.41	-0.43	-85.17
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CC1	REAL250005007842	0	38	0.0	-61.11	314.95	0.93	-60.18
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)CC1	REAL250005007843	0	42	0.0	-53.00	332.17	3.82	-49.18
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@@H]2C[C@H]3[NH3+])CC1	REAL250005007844	0	42	0.0	-42.08	317.69	3.18	-38.90
C=CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)CC1	REAL250005007845	0	42	0.0	-45.92	338.19	3.11	-42.81
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)C(C)SC)CC1	REAL250005007846	0	37	-1.0	-46.34	323.33	0.55	-45.79
C=CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CC1	REAL250005007847	0	36	0.0	-68.16	302.60	2.06	-66.10
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CCCNC2)CC1	REAL250005007848	0	38	-1.0	-48.62	326.05	0.68	-47.94
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)CC1	REAL250005007848	1	39	0.0	-54.88	311.76	2.55	-52.33
C=CCC1(S(=O)(=O)[N-]C(=O)CCCON)CC1	REAL250005007849	0	34	-1.0	-51.36	302.36	0.05	-51.31
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)CC1	REAL250005007850	0	43	0.0	-42.00	345.38	2.12	-39.88
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)CC1	REAL250005007851	0	39	0.0	-48.28	309.76	1.98	-46.30
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CNC[C@@H](C)O2)CC1	REAL250005007851	1	38	-1.0	-47.12	306.71	0.68	-46.44
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)CC1	REAL250005007852	0	35	0.0	-69.65	299.07	-0.52	-70.17
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)CC1	REAL250005007852	1	35	0.0	-84.92	302.04	-0.48	-85.40
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)CC1	REAL250005007852	1	34	-1.0	-49.06	295.62	-0.92	-49.98
C=CCC1(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)CC1	REAL250005007853	0	41	0.0	-38.72	330.01	2.91	-35.81
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[NH2+]C[C@H]3C2)CC1	REAL250005007854	0	42	0.0	-69.61	335.85	2.87	-66.74
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)COC)CC1	REAL250005007855	0	34	-1.0	-45.64	287.42	-1.37	-47.01
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)CC1	REAL250005007856	0	40	0.0	-41.59	316.27	2.27	-39.32
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)CC1	REAL250005007857	0	40	0.0	-41.81	323.38	1.36	-40.45
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)CC1	REAL250005007858	0	41	0.0	-38.40	323.07	3.89	-34.51
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)CC1	REAL250005007859	0	39	0.0	-49.24	323.51	2.94	-46.30
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)CC1	REAL250005007860	0	43	0.0	-42.43	345.24	2.05	-40.38
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)CC1	REAL250005007861	0	41	0.0	-66.74	329.86	2.69	-64.05
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)ON)CC1	REAL250005007862	0	34	-1.0	-52.66	284.10	1.66	-51.00
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)CC1	REAL250005007863	0	39	0.0	-68.71	317.87	2.88	-65.83
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC[NH2+]C2)CC1	REAL250005007864	0	42	0.0	-69.83	332.83	4.14	-65.69
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C3CCC[NH2+]3)CC2)CC1	REAL250005007865	0	42	0.0	-62.05	338.39	4.01	-58.04
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])CC1	REAL250005007866	0	39	0.0	-43.90	306.04	0.25	-43.65
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC)CC1	REAL250005007867	0	37	0.0	-42.39	306.59	0.77	-41.62
C=CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC)CC1	REAL250005007868	0	37	0.0	-41.88	306.73	0.84	-41.04
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250005007869	0	38	0.0	-55.05	313.51	0.91	-54.14
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)C2CC=CCC2)CC1	REAL250005007870	0	41	-1.0	-40.53	330.96	3.26	-37.27
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC=CCC2)CC1	REAL250005007870	1	42	0.0	-48.69	332.09	3.50	-45.19
C=CCC1(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)CC1	REAL250005007871	0	37	0.0	-73.50	302.65	0.00	-73.50
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CSCC)CC1	REAL250005007872	0	37	-1.0	-47.93	317.74	1.70	-46.23
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2F)CC1	REAL250005007873	0	34	-1.0	-58.98	302.93	3.27	-55.71
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]C3)CC1	REAL250005007874	0	42	0.0	-70.65	341.36	3.01	-67.64
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)CC1	REAL250005007875	0	30	-1.0	-45.27	259.63	-0.31	-45.58
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2C)CC1	REAL250005007876	0	38	0.0	-73.89	325.04	0.61	-73.28
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2C)CC1	REAL250005007876	1	37	-1.0	-54.69	321.58	0.20	-54.49
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)COCC)CC1	REAL250005007877	0	37	-1.0	-46.13	322.85	-1.10	-47.23
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CNC=N2)CC1	REAL250005007878	0	37	-1.0	-55.53	313.11	0.85	-54.68
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CN=CN2)CC1	REAL250005007878	1	37	-1.0	-51.00	311.29	0.82	-50.18
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H](N)CCC)CC1	REAL250005007879	0	36	-1.0	-49.82	299.25	1.30	-48.52
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC)CC1	REAL250005007879	1	37	0.0	-45.13	302.36	1.63	-43.50
C=CCC1(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)CC1	REAL250005007880	0	41	0.0	-55.45	328.10	2.24	-53.21
C=CCC1(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])CC1	REAL250005007881	0	37	0.0	-68.65	310.72	0.62	-68.03
C=CCC1(S(=O)(=O)[N-]C(=O)C2=NOC(CC[NH3+])=C2)CC1	REAL250005007882	0	37	0.0	-85.43	319.52	1.39	-84.04
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)CC1	REAL250005007883	0	38	0.0	-48.92	314.45	1.40	-47.52
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)CC1	REAL250005007884	0	39	0.0	-57.54	309.24	2.12	-55.42
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)CC1	REAL250005007885	0	39	0.0	-68.42	309.02	3.13	-65.29
C=CCC1(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)CC1	REAL250005007886	0	39	0.0	-69.92	326.03	-0.50	-70.42
C=CCC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)CC1	REAL250005007887	0	42	0.0	-60.57	334.07	2.28	-58.29
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)CC1	REAL250005007888	0	39	0.0	-70.09	318.37	2.71	-67.38
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)CC1	REAL250005007889	0	42	0.0	-55.89	323.58	3.54	-52.35
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)CC1	REAL250005007890	0	38	0.0	-67.47	304.71	1.70	-65.77
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)CC1	REAL250005007891	0	39	0.0	-68.52	318.52	2.71	-65.81
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2CNC3)CC1	REAL250005007892	0	35	-1.0	-57.45	312.44	0.04	-57.41
C=CCC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)CC1	REAL250005007892	1	36	0.0	-71.84	315.95	1.55	-70.29
C=CCC1(S(=O)(=O)[N-]C(=O)C2C3CCCC([NH3+])C32)CC1	REAL250005007893	0	42	0.0	-69.16	341.35	2.21	-66.95
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)CC1	REAL250005007894	0	41	0.0	-55.13	324.97	2.92	-52.21
C=CCC1(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)CC1	REAL250005007895	0	41	0.0	-69.56	328.35	2.64	-66.92
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)CC1	REAL250005007896	0	39	0.0	-56.97	306.34	2.88	-54.09
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC2C[NH2+]C3)CC1	REAL250005007897	0	42	0.0	-37.53	313.16	4.47	-33.06
C=CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)CC1	REAL250005007898	0	39	0.0	-55.96	316.84	3.23	-52.73
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)CC1	REAL250005007899	0	38	0.0	-75.69	313.30	2.05	-73.64
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)CC1	REAL250005007900	0	38	0.0	-70.27	323.93	1.23	-69.04
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CC1	REAL250005007901	0	36	0.0	-77.52	294.93	1.85	-75.67
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@]23CC[C@@H](C[C@H]2[NH3+])C3)CC1	REAL250005007902	0	42	0.0	-51.45	330.40	2.73	-48.72
C=CCC1(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CC1	REAL250005007903	0	36	0.0	-58.91	301.64	1.97	-56.94
C=CCC1(S(=O)(=O)[N-]C(=O)C2(N)CC(F)(F)C2)CC1	REAL250005007904	0	34	-1.0	-43.88	291.29	1.52	-42.36
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2NCCO[C@H]2C)CC1	REAL250005007905	0	38	-1.0	-48.67	315.54	-0.95	-49.62
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)CC1	REAL250005007905	1	39	0.0	-39.69	310.00	1.61	-38.08
C=CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)CC1	REAL250005007906	0	39	0.0	-41.90	315.76	2.43	-39.47
C=CCC1(S(=O)(=O)[N-]C(=O)C(N)C2CC3CC3C2)CC1	REAL250005007907	0	41	-1.0	-48.25	336.16	2.07	-46.18
C=CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CC3C2)CC1	REAL250005007907	1	42	0.0	-46.44	338.29	2.71	-43.73
C=CCC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=C2)CC1	REAL250005007908	0	38	0.0	-81.61	320.32	0.82	-80.79
C=CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)CC1	REAL250005007909	0	38	0.0	-57.26	306.93	2.78	-54.48
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H](C[NH3+])CC(C)C)CC1	REAL250005007910	0	45	0.0	-56.17	347.29	2.08	-54.09
CCC1(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)CC1	REAL250005007911	0	38	-1.0	-47.72	311.66	0.50	-47.22
CCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)CC1	REAL250005007911	1	39	0.0	-44.31	312.51	0.81	-43.50
CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)CC1	REAL250005007912	0	38	-1.0	-51.13	309.65	0.47	-50.66
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)CC1	REAL250005007912	1	39	0.0	-45.83	309.06	1.15	-44.68
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007913	0	39	0.0	-42.49	313.96	1.21	-41.28
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CC1	REAL250005007914	0	37	0.0	-40.86	299.17	1.62	-39.24
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007915	0	39	0.0	-42.72	312.63	1.14	-41.58
CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC([NH3+])C3C2)CC1	REAL250005007916	0	41	0.0	-70.88	324.21	1.64	-69.24
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)CC1	REAL250005007917	0	40	0.0	-38.55	315.88	2.59	-35.96
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)CC1	REAL250005007918	0	38	0.0	-74.28	309.48	1.23	-73.05
CCC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCCC2)CC1	REAL250005007919	0	40	0.0	-52.40	313.94	2.50	-49.90
CCC1(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)CC1	REAL250005007920	0	38	0.0	-50.05	303.88	2.07	-47.98
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)CC1	REAL250005007921	0	33	-1.0	-54.99	290.63	0.50	-54.49
CCC1(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CC1	REAL250005007922	0	35	0.0	-50.66	289.57	1.07	-49.59
CCC1(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)CC1	REAL250005007923	0	38	0.0	-48.85	304.51	1.90	-46.95
CCC1(S(=O)(=O)[N-]C(=O)C23CC2C[NH2+]CCC3)CC1	REAL250005007924	0	41	0.0	-67.16	320.70	2.75	-64.41
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007925	0	36	-1.0	-51.17	306.09	0.60	-50.57
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007925	1	37	0.0	-46.20	309.18	0.93	-45.27
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007926	0	42	0.0	-42.46	335.46	1.99	-40.47
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])S2)CC1	REAL250005007927	0	34	0.0	-84.37	306.71	0.91	-83.46
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007928	0	42	0.0	-42.69	334.13	1.92	-40.77
CCC1(S(=O)(=O)[N-]C(=O)C(C#N)C2CC[NH2+]CC2)CC1	REAL250005007929	0	41	0.0	-64.31	333.25	2.42	-61.89
CCC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)CC1	REAL250005007930	0	40	0.0	-61.32	322.28	2.60	-58.72
CCC1(S(=O)(=O)[N-]C(=O)CC2CSCC[NH2+]2)CC1	REAL250005007931	0	38	0.0	-40.38	314.73	2.26	-38.12
CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)CC1	REAL250005007932	0	37	0.0	-54.94	299.23	1.25	-53.69
CCC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)CC1	REAL250005007933	0	38	0.0	-75.42	303.07	2.38	-73.04
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007934	0	42	0.0	-51.27	322.18	1.00	-50.27
CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC2(C)[NH3+])CC1	REAL250005007935	0	43	0.0	-41.69	322.87	1.67	-40.02
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)CC1	REAL250005007936	0	40	0.0	-59.24	313.96	1.61	-57.63
CCC1(S(=O)(=O)[N-]C(=O)CCC2=CC=CC=C2N)CC1	REAL250005007937	0	39	-1.0	-50.69	330.55	3.23	-47.46
CCC1(S(=O)(=O)[N-]C(=O)C2(COC)CC[NH2+]C2)CC1	REAL250005007938	0	41	0.0	-55.75	329.34	0.86	-54.89
CCC1(S(=O)(=O)[N-]C(=O)C(N)CCCCC#N)CC1	REAL250005007939	0	39	-1.0	-51.82	337.60	1.37	-50.45
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCCC#N)CC1	REAL250005007939	1	40	0.0	-56.81	338.70	1.67	-55.14
CCC1(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CC1	REAL250005007940	0	35	0.0	-82.00	294.17	0.67	-81.33
CCC1(S(=O)(=O)[N-]C(=O)C2CN(C)C(=O)CN2)CC1	REAL250005007941	0	37	-1.0	-47.12	311.63	-1.60	-48.72
CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)CC1	REAL250005007942	0	37	0.0	-45.90	300.50	1.04	-44.86
CCC1(S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+])CC1	REAL250005007943	0	42	0.0	-60.36	314.32	1.90	-58.46
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C([NH3+])C(C)C)CC1	REAL250005007944	0	45	0.0	-64.27	332.68	1.89	-62.38
CCC1(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)CC1	REAL250005007945	0	36	-1.0	-49.02	316.08	0.58	-48.44
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)CC1	REAL250005007945	1	37	0.0	-51.61	317.23	0.89	-50.72
CCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)CC1	REAL250005007946	0	40	0.0	-68.99	314.58	1.22	-67.77
CCC1(S(=O)(=O)[N-]C(=O)C2CC23CCC[NH2+]C3)CC1	REAL250005007947	0	41	0.0	-73.91	327.15	2.84	-71.07
CCC1(S(=O)(=O)[N-]C(=O)C2(CC)CCC[NH2+]2)CC1	REAL250005007948	0	40	0.0	-49.84	313.07	2.93	-46.91
CCC1(S(=O)(=O)[N-]C(=O)C2CC([NH2+]C)C2)CC1	REAL250005007949	0	37	0.0	-62.35	304.60	1.61	-60.74
CCC1(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)CC1	REAL250005007950	0	34	0.0	-79.19	298.33	-0.08	-79.27
CCC1(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)CC1	REAL250005007950	1	33	-1.0	-55.27	294.87	-0.49	-55.76
CCC1(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)CC1	REAL250005007951	0	33	-1.0	-50.97	283.99	0.17	-50.80
CCC1(S(=O)(=O)[N-]C(=O)CCSCCC[NH3+])CC1	REAL250005007952	0	40	0.0	-77.79	344.56	1.78	-76.01
CCC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC)CC1	REAL250005007953	0	37	0.0	-71.02	303.55	-0.42	-71.44
CCC1(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CC1	REAL250005007954	0	37	0.0	-57.80	305.49	0.58	-57.22
CCC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)CC1	REAL250005007955	0	38	0.0	-85.52	314.50	1.29	-84.23
CCC1(S(=O)(=O)[N-]C(=O)C2(N)CC3(CCC3)C2)CC1	REAL250005007956	0	40	-1.0	-50.36	326.67	1.66	-48.70
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC3(CCC3)C2)CC1	REAL250005007956	1	41	0.0	-50.56	326.82	1.83	-48.73
CCC1(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)CC1	REAL250005007957	0	39	0.0	-84.30	326.72	3.03	-81.27
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C[NH3+])CC(C)C)CC1	REAL250005007958	0	45	0.0	-47.99	337.76	1.85	-46.14
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007959	0	40	0.0	-59.17	320.81	2.23	-56.94
CCC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CC1	REAL250005007960	0	37	0.0	-65.83	303.22	0.82	-65.01
CCC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)CC1	REAL250005007961	0	37	0.0	-54.63	303.65	1.55	-53.08
CCC1(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])CC1	REAL250005007962	0	38	0.0	-55.26	312.01	-0.96	-56.22
CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)COC(C)C)CC1	REAL250005007963	0	39	-1.0	-47.08	328.06	-0.82	-47.90
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CC1	REAL250005007964	0	37	0.0	-39.85	293.78	0.74	-39.11
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005007965	0	40	0.0	-69.28	317.82	1.18	-68.10
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250005007966	0	40	0.0	-46.73	307.67	1.24	-45.49
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005007967	0	40	0.0	-57.99	312.00	1.03	-56.96
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCCC[C@H]2[NH3+])CC1	REAL250005007968	0	43	0.0	-47.47	324.74	1.72	-45.75
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250005007969	0	40	0.0	-69.72	318.63	1.27	-68.45
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[NH2+][C@H](C)C2)CC1	REAL250005007970	0	40	0.0	-64.74	318.16	2.26	-62.48
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC3=C2CCN3)CC1	REAL250005007971	0	36	-1.0	-53.41	307.56	2.13	-51.28
CCC1(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)CC1	REAL250005007972	0	39	0.0	-37.54	306.77	2.43	-35.11
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C3CC3)[NH2+]2)CC1	REAL250005007973	0	41	0.0	-40.64	331.99	2.99	-37.65
CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC23CCCC3)CC1	REAL250005007974	0	41	0.0	-47.88	324.17	2.31	-45.57
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC(OC)C[NH2+]2)CC1	REAL250005007975	0	41	0.0	-50.78	329.82	0.66	-50.12
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])CC1	REAL250005007976	0	38	0.0	-65.08	305.92	-0.28	-65.36
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CC1	REAL250005007977	0	35	0.0	-43.89	288.02	1.71	-42.18
CCC1(S(=O)(=O)[N-]C(=O)C=CC2CCC[NH2+]C2)CC1	REAL250005007978	0	41	0.0	-73.75	332.77	2.96	-70.79
CCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[NH2+]C[C@@H]2CCO3)CC1	REAL250005007979	0	39	0.0	-57.62	313.52	0.13	-57.49
CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCOC2)CC1	REAL250005007980	0	41	0.0	-59.17	316.26	0.35	-58.82
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])CC1	REAL250005007981	0	35	0.0	-52.13	284.57	0.00	-52.13
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007982	0	33	-1.0	-46.65	303.20	0.40	-46.25
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(C[NH3+])O2)CC1	REAL250005007983	0	37	0.0	-82.53	315.91	0.57	-81.96
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)C=C(CN)O2)CC1	REAL250005007983	1	36	-1.0	-56.97	312.45	0.16	-56.81
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=NN2C)CC1	REAL250005007984	0	37	0.0	-48.28	311.34	0.05	-48.23
CCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)CC1	REAL250005007985	0	40	0.0	-54.09	331.96	3.10	-50.99
CCC1(S(=O)(=O)[N-]C(=O)CCC23CC(C2)C[NH2+]3)CC1	REAL250005007986	0	41	0.0	-60.57	329.53	2.92	-57.65
CCC1(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)CC1	REAL250005007987	0	32	-1.0	-57.53	285.47	-4.03	-61.56
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)CC1	REAL250005007987	1	33	0.0	-56.67	288.93	-3.64	-60.31
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)CC1	REAL250005007988	0	34	0.0	-59.41	294.71	0.32	-59.09
CCC1(S(=O)(=O)[N-]C(=O)[C@@]23CCC[C@@H]2[NH2+]CC3)CC1	REAL250005007989	0	41	0.0	-58.73	319.67	2.54	-56.19
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005007990	0	41	0.0	-54.97	332.89	2.77	-52.20
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[C@H]2[NH3+])CC1	REAL250005007991	0	43	0.0	-72.49	326.13	2.07	-70.42
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CC1	REAL250005007992	0	35	0.0	-41.55	282.48	1.37	-40.18
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[NH2+]C[C@H]2C)CC1	REAL250005007993	0	40	0.0	-54.58	318.70	2.10	-52.48
CCC1(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)CC1	REAL250005007994	0	38	0.0	-74.09	306.23	2.41	-71.68
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)CC1	REAL250005007995	0	38	0.0	-60.68	297.86	1.70	-58.98
CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)CC1	REAL250005007996	0	38	0.0	-48.81	304.06	2.33	-46.48
CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CC1	REAL250005007997	0	37	0.0	-67.28	297.95	1.62	-65.66
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)CC1	REAL250005007998	0	33	-1.0	-57.18	289.37	1.67	-55.51
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)CC1	REAL250005007999	0	33	-1.0	-57.99	290.01	1.76	-56.23
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)CC1	REAL250005008000	0	37	0.0	-89.19	315.85	1.91	-87.28
CCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CC1	REAL250005008001	0	37	0.0	-62.92	297.75	1.37	-61.55
CCC1(S(=O)(=O)[N-]C(=O)[C@H](N)CC2=CC=CC=C2)CC1	REAL250005008002	0	39	-1.0	-51.39	330.42	2.21	-49.18
CCC1(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)CC1	REAL250005008003	0	38	-1.0	-48.06	312.44	0.58	-47.48
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)CC1	REAL250005008003	1	39	0.0	-44.67	313.52	0.86	-43.81
CCC1(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)CC1	REAL250005008004	0	33	-1.0	-52.43	287.04	-4.57	-57.00
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)CC1	REAL250005008005	0	33	-1.0	-52.67	284.14	1.96	-50.71
CCC1(S(=O)(=O)[N-]C(=O)[C@H](CC(C)C)[NH2+]C)CC1	REAL250005008006	0	42	0.0	-41.41	329.78	2.55	-38.86
CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)C2=CC=CC=C2)CC1	REAL250005008007	0	36	-1.0	-50.10	308.98	1.43	-48.67
CCC1(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])CC1	REAL250005008008	0	42	0.0	-77.95	342.85	1.97	-75.98
CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)CC1	REAL250005008009	0	38	-1.0	-52.34	302.57	0.55	-51.79
CCC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)CC1	REAL250005008010	0	36	-1.0	-50.14	294.08	0.40	-49.74
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CC1	REAL250005008010	1	37	0.0	-53.40	297.42	0.61	-52.79
CCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2=CC=CC=C2)CC1	REAL250005008011	0	40	0.0	-41.23	330.63	2.69	-38.54
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)CC1	REAL250005008012	0	37	0.0	-78.36	315.09	1.82	-76.54
CCC1(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])CC1	REAL250005008013	0	39	0.0	-75.18	321.35	1.18	-74.00
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C)C(N)=C2)CC1	REAL250005008014	0	36	-1.0	-57.72	307.12	2.44	-55.28
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C(C)=C2)CC1	REAL250005008015	0	36	-1.0	-58.80	307.02	2.45	-56.35
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=C2)CC1	REAL250005008016	0	36	-1.0	-53.03	312.53	2.34	-50.69
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC(N)=C2)CC1	REAL250005008017	0	36	-1.0	-53.22	312.53	2.33	-50.89
CCC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)CC1	REAL250005008018	0	40	0.0	-64.99	315.61	2.32	-62.67
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CC1	REAL250005008019	0	35	0.0	-43.26	289.08	1.67	-41.59
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3NCCC3=C2)CC1	REAL250005008020	0	37	-1.0	-58.33	314.24	2.99	-55.34
CCC1(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)CC1	REAL250005008021	0	36	-1.0	-49.61	297.08	0.78	-48.83
CCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)CC1	REAL250005008021	1	37	0.0	-49.53	299.01	0.73	-48.80
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008022	0	38	-1.0	-49.32	310.86	0.72	-48.60
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008022	1	39	0.0	-49.59	311.81	0.98	-48.61
CCC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]CC3)CC1	REAL250005008023	0	41	0.0	-67.11	323.99	2.87	-64.24
CCC1(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])CC1	REAL250005008024	0	34	0.0	-67.12	294.27	-3.32	-70.44
CCC1(S(=O)(=O)[N-]C(=O)CNC(=O)CN)CC1	REAL250005008024	1	33	-1.0	-48.16	290.97	-3.72	-51.88
CCC1(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)CC1	REAL250005008025	0	39	0.0	-64.40	310.57	-0.62	-65.02
CCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CC1	REAL250005008026	0	37	0.0	-42.11	310.40	2.55	-39.56
CCC1(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)CC1	REAL250005008027	0	40	0.0	-79.46	317.45	1.20	-78.26
CCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CC1	REAL250005008028	0	37	0.0	-53.14	310.27	2.26	-50.88
CCC1(S(=O)(=O)[N-]C(=O)CNC2=CC=CC=C2)CC1	REAL250005008029	0	36	-1.0	-48.40	310.32	2.76	-45.64
CCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)CC1	REAL250005008030	0	39	0.0	-53.21	317.45	2.08	-51.13
CCC1(S(=O)(=O)[N-]C(=O)C2(OC)CC[NH2+]CC2)CC1	REAL250005008031	0	41	0.0	-52.46	311.74	0.60	-51.86
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CC1	REAL250005008032	0	37	0.0	-41.43	297.20	1.74	-39.69
CCC1(S(=O)(=O)[N-]C(=O)[C@H](N)CCSC)CC1	REAL250005008033	0	36	-1.0	-51.74	315.74	0.43	-51.31
CCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCSC)CC1	REAL250005008033	1	37	0.0	-48.07	318.83	0.76	-47.31
CCC1(S(=O)(=O)[N-]C(=O)[C@H](N)C2=CC=CC=C2)CC1	REAL250005008034	0	36	-1.0	-50.12	308.99	1.43	-48.69
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CC1	REAL250005008035	0	37	0.0	-41.39	298.32	1.56	-39.83
CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CCSC)CC1	REAL250005008036	0	36	-1.0	-51.75	315.74	0.42	-51.33
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CCSC)CC1	REAL250005008036	1	37	0.0	-48.07	318.83	0.76	-47.31
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008037	0	38	-1.0	-52.04	306.37	0.73	-51.31
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008037	1	39	0.0	-45.51	308.92	0.95	-44.56
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CC1	REAL250005008038	0	35	0.0	-72.59	290.52	1.58	-71.01
CCC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CC1	REAL250005008039	0	37	0.0	-40.40	298.46	1.77	-38.63
CCC1(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]C2)CC1	REAL250005008040	0	43	0.0	-69.39	338.03	3.03	-66.36
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)CC1	REAL250005008041	0	35	0.0	-65.39	289.27	0.23	-65.16
CCC1(S(=O)(=O)[N-]C(=O)C2CNCCO2)CC1	REAL250005008041	1	34	-1.0	-54.41	286.75	-1.28	-55.69
CCC1(S(=O)(=O)[N-]C(=O)C(N)CC2=CC=CC=C2)CC1	REAL250005008042	0	39	-1.0	-48.46	333.53	2.31	-46.15
CCC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]CC2)CC1	REAL250005008043	0	43	0.0	-72.94	338.03	3.05	-69.89
CCC1(S(=O)(=O)[N-]C(=O)COC2CCC[NH2+]C2)CC1	REAL250005008044	0	41	0.0	-72.02	332.18	1.95	-70.07
CCC1(S(=O)(=O)[N-]C(=O)C2CSCN2)CC1	REAL250005008045	0	31	-1.0	-47.84	276.33	-0.81	-48.65
CCC1(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CC1	REAL250005008045	1	32	0.0	-39.66	277.66	0.81	-38.85
CCC1(S(=O)(=O)[N-]C(=O)C(N)CCOC)CC1	REAL250005008046	0	36	-1.0	-48.58	307.41	-1.64	-50.22
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCOC)CC1	REAL250005008046	1	37	0.0	-47.64	308.54	-1.33	-48.97
CCCCC(N)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008047	0	38	-1.0	-51.22	314.78	0.82	-50.40
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008047	1	39	0.0	-45.35	317.87	1.15	-44.20
CCC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=CC=C2)CC1	REAL250005008048	0	36	-1.0	-52.88	309.75	1.52	-51.36
CCC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)CC1	REAL250005008049	0	40	0.0	-51.16	314.76	2.21	-48.95
CCC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])C2=CC=CC=C2)CC1	REAL250005008050	0	40	0.0	-61.17	331.89	2.33	-58.84
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)CC1	REAL250005008051	0	40	0.0	-55.39	310.46	1.92	-53.47
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)CC1	REAL250005008052	0	40	0.0	-44.12	310.86	2.13	-41.99
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)CC1	REAL250005008053	0	37	0.0	-54.74	298.09	1.34	-53.40
CCC1(S(=O)(=O)[N-]C(=O)C2(CC)CC[NH2+]C2)CC1	REAL250005008054	0	40	0.0	-57.95	309.52	2.84	-55.11
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C(N)=C2)CC1	REAL250005008055	0	33	-1.0	-51.12	294.80	1.77	-49.35
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)CC1	REAL250005008056	0	40	0.0	-78.98	317.78	1.19	-77.79
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)CC1	REAL250005008057	0	40	0.0	-61.06	311.96	0.84	-60.22
CCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)CC1	REAL250005008058	0	39	0.0	-40.95	306.61	1.05	-39.90
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)CC1	REAL250005008059	0	32	-1.0	-54.14	284.23	0.76	-53.38
CCC1(S(=O)(=O)[N-]C(=O)C2COCCN2)CC1	REAL250005008060	0	34	-1.0	-49.03	285.32	-1.99	-51.02
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)CC1	REAL250005008061	0	37	0.0	-47.87	297.17	1.71	-46.16
CCC1(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)CC1	REAL250005008062	0	38	0.0	-40.53	306.19	0.11	-40.42
CCC1(S(=O)(=O)[N-]C(=O)CC2COCCN2)CC1	REAL250005008062	1	37	-1.0	-49.24	303.17	-1.18	-50.42
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)CC1	REAL250005008063	0	34	-1.0	-48.92	285.33	-1.99	-50.91
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N)S2)CC1	REAL250005008064	0	29	-1.0	-54.50	275.67	-0.18	-54.68
CCC1(S(=O)(=O)[N-]C(=O)COCC[NH3+])CC1	REAL250005008065	0	34	0.0	-63.59	290.66	-0.83	-64.42
CCC1(S(=O)(=O)[N-]C(=O)C2=CSC(CN)=N2)CC1	REAL250005008066	0	32	-1.0	-58.93	297.88	-1.70	-60.63
CCC1(S(=O)(=O)[N-]C(=O)C2=CSC(C[NH3+])=N2)CC1	REAL250005008066	1	33	0.0	-83.00	301.34	-1.29	-84.29
CCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])CC1	REAL250005008067	0	39	0.0	-64.55	312.72	0.79	-63.76
CCC1(S(=O)(=O)[N-]C(=O)CNCC(F)(F)F)CC1	REAL250005008068	0	32	-1.0	-49.68	294.49	0.09	-49.59
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C)N=C(N)S2)CC1	REAL250005008069	0	32	-1.0	-54.06	292.73	0.39	-53.67
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CCSC)CC1	REAL250005008070	0	40	0.0	-44.15	335.86	1.60	-42.55
C=CCC1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CCC[NH2+]1	REAL250005008071	0	41	0.0	-48.60	328.46	3.02	-45.58
CCC1(S(=O)(=O)[N-]C(=O)CN2CCNCC2=O)CC1	REAL250005008072	0	37	-1.0	-57.97	313.07	-1.04	-59.01
CCC1(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)CC1	REAL250005008073	0	40	0.0	-39.88	309.78	2.06	-37.82
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2O)CC1	REAL250005008074	0	34	-1.0	-59.17	298.00	0.05	-59.12
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)CC1	REAL250005008075	0	34	0.0	-82.34	298.02	-0.07	-82.41
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)CC1	REAL250005008075	1	33	-1.0	-56.54	294.56	-0.48	-57.02
CCC1(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)CC1	REAL250005008076	0	38	0.0	-47.40	303.69	1.73	-45.67
CCC1(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CC1	REAL250005008077	0	34	0.0	-58.03	285.58	0.83	-57.20
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)CC1	REAL250005008078	0	39	0.0	-62.87	310.84	-1.07	-63.94
CCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CCCO2)CC1	REAL250005008079	0	41	0.0	-43.00	334.80	1.34	-41.66
CCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CC1	REAL250005008080	0	37	0.0	-41.60	303.94	1.18	-40.42
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(F)C=C2N)CC1	REAL250005008081	0	33	-1.0	-47.37	290.68	2.03	-45.34
CCC1(S(=O)(=O)[N-]C(=O)C(N)COC)CC1	REAL250005008082	0	33	-1.0	-49.06	286.19	-2.40	-51.46
CCC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=CC=C2C)CC1	REAL250005008083	0	39	-1.0	-49.26	316.98	2.58	-46.68
CCC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=C(C)C=C2)CC1	REAL250005008084	0	39	-1.0	-53.36	331.19	2.19	-51.17
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)CC1	REAL250005008085	0	38	0.0	-60.17	309.10	1.90	-58.27
CCC1(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)CC1	REAL250005008086	0	32	-1.0	-49.52	282.55	-0.34	-49.86
CCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])CC1	REAL250005008087	0	39	0.0	-70.00	303.30	0.74	-69.26
CCC1(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)CC1	REAL250005008088	0	38	0.0	-57.27	309.69	2.07	-55.20
CCC1(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)CC1	REAL250005008089	0	34	0.0	-66.80	285.98	-1.13	-67.93
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC2(F)F)CC1	REAL250005008090	0	37	0.0	-72.48	306.24	1.61	-70.87
CCC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C3CC3)CCC2)CC1	REAL250005008091	0	41	0.0	-52.10	330.96	3.24	-48.86
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)CC1	REAL250005008092	0	35	0.0	-71.28	306.19	-0.89	-72.17
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(CN)N=C2)CC1	REAL250005008092	1	34	-1.0	-48.17	302.73	-1.29	-49.46
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)CC1	REAL250005008093	0	33	-1.0	-51.52	290.06	0.69	-50.83
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)CC1	REAL250005008094	0	33	-1.0	-61.12	292.74	0.11	-61.01
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(N)=CC=C2C)CC1	REAL250005008095	0	36	-1.0	-55.68	305.43	2.28	-53.40
CCC1(S(=O)(=O)[N-]C(=O)C(CC(C)(C)C)[NH2+]C)CC1	REAL250005008096	0	45	0.0	-39.89	343.44	3.32	-36.57
CCC1(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)CC1	REAL250005008097	0	41	0.0	-63.15	329.74	0.57	-62.58
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008098	0	41	-1.0	-51.35	328.65	1.21	-50.14
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008098	1	42	0.0	-44.65	331.75	1.53	-43.12
CCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)CC1	REAL250005008099	0	39	0.0	-41.52	318.01	2.43	-39.09
CCC1(S(=O)(=O)[N-]C(=O)C(N)CC2=NC=CC=N2)CC1	REAL250005008100	0	37	-1.0	-55.41	322.06	-0.52	-55.93
CCC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CCC2)CC1	REAL250005008101	0	37	0.0	-48.82	295.42	1.98	-46.84
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008102	0	39	0.0	-40.57	317.09	2.25	-38.32
CCC1(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)CC1	REAL250005008103	0	37	0.0	-38.96	305.59	2.21	-36.75
CCC1(S(=O)(=O)[N-]C(=O)C(N)C2=CSC=N2)CC1	REAL250005008104	0	32	-1.0	-52.00	295.21	-1.36	-53.36
CCC1(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)CC1	REAL250005008105	0	38	0.0	-70.59	309.11	0.80	-69.79
CCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2C)CC1	REAL250005008106	0	40	0.0	-43.65	308.01	2.11	-41.54
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=N2)CC1	REAL250005008107	0	36	0.0	-86.27	314.65	-1.77	-88.04
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CC1	REAL250005008108	0	37	0.0	-65.60	298.62	1.54	-64.06
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)CC1	REAL250005008109	0	35	0.0	-65.94	289.94	0.08	-65.86
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)CC1	REAL250005008109	1	34	-1.0	-54.10	286.81	-1.05	-55.15
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)CC1	REAL250005008110	0	32	-1.0	-58.74	285.27	0.65	-58.09
CCC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CC1	REAL250005008111	0	37	0.0	-47.03	297.64	0.62	-46.41
CCC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)CC1	REAL250005008112	0	38	0.0	-45.61	303.50	0.06	-45.55
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CNCCO2)CC1	REAL250005008112	1	37	-1.0	-52.63	302.37	-1.22	-53.85
CCC1(S(=O)(=O)[N-]C(=O)C2CNC3=CC=CC=C32)CC1	REAL250005008113	0	37	-1.0	-53.88	314.37	2.76	-51.12
CCC1(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)CC1	REAL250005008114	0	36	-1.0	-47.65	305.34	0.85	-46.80
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CC1	REAL250005008114	1	37	0.0	-45.08	306.30	1.16	-43.92
CCC1(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)CC1	REAL250005008115	0	40	0.0	-67.44	321.80	2.38	-65.06
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3C[NH2+]CC3=C2)CC1	REAL250005008116	0	38	0.0	-83.52	318.18	3.11	-80.41
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)CC1	REAL250005008117	0	31	-1.0	-56.93	279.99	-1.22	-58.15
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008118	0	39	-1.0	-47.45	329.55	1.42	-46.03
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008118	1	40	0.0	-45.12	330.67	1.71	-43.41
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)CC1	REAL250005008119	0	35	0.0	-65.32	289.22	0.24	-65.08
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)CC1	REAL250005008119	1	34	-1.0	-53.90	286.06	-1.13	-55.03
CCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)CC1	REAL250005008120	0	42	0.0	-40.88	322.52	1.45	-39.43
CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)CC1	REAL250005008121	0	40	0.0	-60.84	309.19	1.98	-58.86
CCC1(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)CC1	REAL250005008122	0	36	-1.0	-52.11	299.05	0.46	-51.65
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CC1	REAL250005008122	1	37	0.0	-45.99	303.18	0.87	-45.12
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2N)CC1	REAL250005008123	0	36	-1.0	-51.19	309.13	2.43	-48.76
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C3CCNC3=C2)CC1	REAL250005008124	0	37	-1.0	-58.66	314.25	2.98	-55.68
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)CC1	REAL250005008125	0	40	0.0	-49.51	309.92	2.30	-47.21
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)CC1	REAL250005008126	0	32	-1.0	-60.93	285.84	-0.37	-61.30
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])CC1	REAL250005008127	0	37	0.0	-43.55	306.59	1.86	-41.69
CCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)CC1	REAL250005008128	0	40	0.0	-71.40	308.41	2.01	-69.39
CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)CC[NH2+]2)CC1	REAL250005008129	0	40	0.0	-41.64	319.25	2.41	-39.23
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)CC1	REAL250005008130	0	40	0.0	-56.34	308.89	1.92	-54.42
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)CC1	REAL250005008131	0	36	0.0	-69.94	310.42	-0.01	-69.95
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(CN)=C2)CC1	REAL250005008131	1	35	-1.0	-51.60	306.96	-0.40	-52.00
CCC1(S(=O)(=O)[N-]C(=O)CCCC[NH2+]C)CC1	REAL250005008132	0	39	0.0	-67.90	321.60	2.28	-65.62
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(C)[NH3+])C=C2)CC1	REAL250005008133	0	40	0.0	-86.03	333.53	2.65	-83.38
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC3=C2CCN3)CC1	REAL250005008134	0	37	-1.0	-57.08	312.21	2.93	-54.15
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=N2)CC1	REAL250005008135	0	35	-1.0	-59.37	304.67	0.65	-58.72
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(NC)=C2)CC1	REAL250005008136	0	36	-1.0	-57.25	309.27	2.59	-54.66
CCC1(S(=O)(=O)[N-]C(=O)C(N)CCC(C)C)CC1	REAL250005008137	0	41	-1.0	-47.96	334.30	1.36	-46.60
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C)CC1	REAL250005008137	1	42	0.0	-45.52	335.43	1.67	-43.85
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])CC1	REAL250005008138	0	40	0.0	-64.95	319.24	1.09	-63.86
CCC1(S(=O)(=O)[N-]C(=O)C2CC3CCC2[NH2+]C3)CC1	REAL250005008139	0	41	0.0	-39.52	314.63	2.73	-36.79
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)CC1	REAL250005008140	0	42	0.0	-40.76	322.52	1.45	-39.31
CCC1(S(=O)(=O)[N-]C(=O)CC2CC(C)(C)C[NH2+]2)CC1	REAL250005008141	0	43	0.0	-39.55	338.80	2.86	-36.69
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)CC1	REAL250005008142	0	31	-1.0	-45.73	277.52	-0.55	-46.28
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CC1	REAL250005008142	1	32	0.0	-42.84	280.30	0.76	-42.08
CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)CC1	REAL250005008143	0	37	0.0	-42.67	299.17	1.50	-41.17
CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)CC1	REAL250005008144	0	33	-1.0	-50.15	288.74	-4.66	-54.81
CCC1(S(=O)(=O)[N-]C(=O)C2(N)CCC(C)C2)CC1	REAL250005008145	0	39	-1.0	-49.35	312.97	0.93	-48.42
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)C2)CC1	REAL250005008145	1	40	0.0	-52.82	317.82	1.28	-51.54
CCC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC2(C)C)CC1	REAL250005008146	0	42	-1.0	-50.70	325.80	1.80	-48.90
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2(C)C)CC1	REAL250005008146	1	43	0.0	-53.00	326.17	2.07	-50.93
CCC1(S(=O)(=O)[N-]C(=O)C2NOC3CCCC32)CC1	REAL250005008147	0	38	-1.0	-51.48	306.77	0.62	-50.86
CCC1(S(=O)(=O)[N-]C(=O)C(N)C2CCOC2)CC1	REAL250005008148	0	37	-1.0	-50.37	303.52	-1.18	-51.55
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)CC1	REAL250005008148	1	38	0.0	-48.78	304.81	-0.98	-49.76
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008149	0	42	0.0	-42.37	325.80	1.52	-40.85
CCC1(S(=O)(=O)[N-]C(=O)CC[C@@H]2CCCC[NH2+]2)CC1	REAL250005008150	0	43	0.0	-59.55	338.11	3.30	-56.25
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(CC[NH3+])C=C2)CC1	REAL250005008151	0	40	0.0	-91.68	337.36	2.70	-88.98
CCC1(S(=O)(=O)[N-]C(=O)[C@H](N)CCC(=O)OC)CC1	REAL250005008152	0	38	-1.0	-51.69	328.42	0.03	-51.66
CCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CCC(=O)OC)CC1	REAL250005008152	1	39	0.0	-54.81	329.55	0.33	-54.48
CCC1(S(=O)(=O)[N-]C(=O)[C@H](N)CC(=O)OC)CC1	REAL250005008153	0	35	-1.0	-49.15	304.05	-0.75	-49.90
CCC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCCC2)CC1	REAL250005008154	0	43	0.0	-66.07	335.69	2.07	-64.00
CCC1(S(=O)(=O)[N-]C(=O)C2NCCC3=C2C=CO3)CC1	REAL250005008155	0	37	-1.0	-54.60	313.46	0.49	-54.11
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])CC1	REAL250005008156	0	35	0.0	-40.72	284.51	-1.80	-42.52
CCC1(S(=O)(=O)[N-]C(=O)C2C3NCCOC32)CC1	REAL250005008157	0	35	-1.0	-50.51	286.19	-1.40	-51.91
CCC1(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)CC1	REAL250005008157	1	36	0.0	-50.80	286.13	0.50	-50.30
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC)CC1	REAL250005008158	0	37	0.0	-41.49	305.58	-1.30	-42.79
CCC1(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)CC1	REAL250005008159	0	38	0.0	-59.98	305.68	2.23	-57.75
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(=O)OC)CC1	REAL250005008160	0	39	0.0	-44.30	325.61	0.49	-43.81
CCC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC2C)CC1	REAL250005008161	0	39	-1.0	-52.53	309.59	0.85	-51.68
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2C)CC1	REAL250005008161	1	40	0.0	-51.75	311.62	1.47	-50.28
CCC1(S(=O)(=O)[N-]C(=O)C2=C(N)C(C)=NS2)CC1	REAL250005008162	0	32	-1.0	-50.60	291.01	0.04	-50.56
CCC1(S(=O)(=O)[N-]C(=O)[C@]2(C)C[NH2+]C[C@H]2C)CC1	REAL250005008163	0	40	0.0	-60.40	313.57	1.71	-58.69
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])N=NN2C)CC1	REAL250005008164	0	36	0.0	-45.18	306.53	-1.49	-46.67
CCC1(S(=O)(=O)[N-]C(=O)C2=C(CN)N=NN2C)CC1	REAL250005008164	1	35	-1.0	-46.27	303.07	-1.89	-48.16
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCC2(C)C)CC1	REAL250005008165	0	43	0.0	-62.88	322.96	2.32	-60.56
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)CC1	REAL250005008166	0	36	0.0	-77.29	310.11	0.02	-77.27
CCC1(S(=O)(=O)[N-]C(=O)C(N)CC(F)(F)F)CC1	REAL250005008167	0	32	-1.0	-43.49	290.45	-0.14	-43.63
CCC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])C2CCOC2)CC1	REAL250005008168	0	41	0.0	-69.38	316.18	-0.70	-70.08
CCC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCCC[NH2+]2)CC1	REAL250005008169	0	43	0.0	-59.19	337.32	3.22	-55.97
CCC1(S(=O)(=O)[N-]C(=O)C2(N)CCC(C)(C)C2)CC1	REAL250005008170	0	42	-1.0	-52.65	327.45	1.36	-51.29
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC(C)(C)C2)CC1	REAL250005008170	1	43	0.0	-53.23	336.43	1.54	-51.69
CCC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)OC3)CC1	REAL250005008171	0	39	0.0	-76.52	322.40	-0.89	-77.41
CCC1(S(=O)(=O)[N-]C(=O)C2(N)CC(OC)C2)CC1	REAL250005008172	0	37	-1.0	-47.33	309.84	-1.26	-48.59
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC(OC)C2)CC1	REAL250005008172	1	38	0.0	-50.24	313.50	-0.92	-51.16
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2C[NH3+])CC1	REAL250005008173	0	43	0.0	-59.26	325.06	1.64	-57.62
CCC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])C2CCC2)CC1	REAL250005008174	0	43	0.0	-54.27	335.86	2.25	-52.02
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C(F)F)CC1	REAL250005008175	0	37	0.0	-54.20	309.71	1.56	-52.64
CCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)CC1	REAL250005008176	0	38	0.0	-77.21	309.87	-0.11	-77.32
CCC1(S(=O)(=O)[N-]C(=O)C2=C3C[NH2+]CCN3C=N2)CC1	REAL250005008177	0	38	0.0	-75.61	315.46	2.08	-73.53
CCC1(S(=O)(=O)[N-]C(=O)C2=C3CNCCN3C=N2)CC1	REAL250005008177	1	37	-1.0	-63.86	312.44	0.75	-63.11
CCC1(S(=O)(=O)[N-]C(=O)[C@H](N)CC2=CC=CC=N2)CC1	REAL250005008178	0	38	-1.0	-51.23	325.98	0.85	-50.38
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CCC3)CC1	REAL250005008179	0	41	0.0	-61.51	322.07	2.38	-59.13
CCC1(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)CC1	REAL250005008180	0	40	0.0	-60.60	322.26	2.61	-57.99
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008181	0	38	-1.0	-50.92	314.00	0.75	-50.17
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008181	1	39	0.0	-45.05	317.09	1.08	-43.97
CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CC=NC=C2)CC1	REAL250005008182	0	38	-1.0	-47.15	327.69	0.45	-46.70
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)CC1	REAL250005008183	0	32	-1.0	-52.97	284.61	0.77	-52.20
CCC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CCOC2)CC1	REAL250005008184	0	41	0.0	-70.81	326.97	-0.53	-71.34
CCC1(S(=O)(=O)[N-]C(=O)CC[C@]2(C)CCC[NH2+]2)CC1	REAL250005008185	0	43	0.0	-59.07	335.83	2.73	-56.34
CCC1(S(=O)(=O)[N-]C(=O)C2([NH2+]C)CC(OC)C2)CC1	REAL250005008186	0	41	0.0	-55.68	331.75	0.55	-55.13
CCC1(S(=O)(=O)[N-]C(=O)[C@@]2(N)CC[C@H](O)C2)CC1	REAL250005008187	0	37	-1.0	-52.64	304.57	-3.19	-55.83
CCC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)CC1	REAL250005008187	1	38	0.0	-52.09	307.91	-2.70	-54.79
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)(C)C[NH2+]2)CC1	REAL250005008188	0	43	0.0	-39.73	332.14	2.75	-36.98
CCC1(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)CC1	REAL250005008189	0	36	-1.0	-47.18	295.86	0.87	-46.31
CCC1(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)CC1	REAL250005008190	0	36	0.0	-47.09	295.53	-0.60	-47.69
CCC1(S(=O)(=O)[N-]C(=O)C23COC(CN2)C3)CC1	REAL250005008190	1	35	-1.0	-49.30	292.61	-1.82	-51.12
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CC1	REAL250005008191	0	37	0.0	-70.03	299.50	0.54	-69.49
CCC1(S(=O)(=O)[N-]C(=O)C(N)CN2C=NC=N2)CC1	REAL250005008192	0	35	-1.0	-49.33	309.46	1.00	-48.33
CCC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CC1	REAL250005008193	0	35	0.0	-67.63	289.26	1.64	-65.99
CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)CC1	REAL250005008194	0	33	-1.0	-49.55	280.20	-3.73	-53.28
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC3=CNN=C32)CC1	REAL250005008195	0	38	0.0	-67.16	315.14	-0.03	-67.19
CCC1(S(=O)(=O)[N-]C(=O)C2CNCC3=CNN=C32)CC1	REAL250005008195	1	37	-1.0	-58.47	312.20	-1.16	-59.63
CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC2CC3[NH3+])CC1	REAL250005008196	0	41	0.0	-82.53	317.61	1.56	-80.97
CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)CC1	REAL250005008197	0	33	-1.0	-49.55	280.20	-3.73	-53.28
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CC1	REAL250005008198	0	37	0.0	-62.64	297.78	1.60	-61.04
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CS2)CC1	REAL250005008199	0	34	0.0	-45.99	300.04	0.78	-45.21
CCC1(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)CC1	REAL250005008200	0	38	0.0	-70.78	314.67	1.16	-69.62
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C2CC2)CC1	REAL250005008201	0	41	0.0	-61.71	328.39	2.82	-58.89
CCC1(S(=O)(=O)[N-]C(=O)C23CC(C[NH2+]2)CCC3)CC1	REAL250005008202	0	41	0.0	-46.75	314.06	2.44	-44.31
CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2OC)CC1	REAL250005008203	0	41	0.0	-71.23	329.19	1.21	-70.02
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)CC1	REAL250005008204	0	34	0.0	-52.70	294.43	-0.17	-52.87
CCC1(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)CC1	REAL250005008204	1	33	-1.0	-56.03	290.97	-0.58	-56.61
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@@H]3CCC[C@@H]3[NH2+]2)CC1	REAL250005008205	0	41	0.0	-40.55	321.14	2.74	-37.81
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)C2)CC1	REAL250005008206	0	40	0.0	-49.20	312.48	2.12	-47.08
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[C@@H]([NH3+])CC2)CC1	REAL250005008207	0	43	0.0	-75.29	328.43	1.65	-73.64
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CC3(CC3)C[NH2+]2)CC1	REAL250005008208	0	41	0.0	-39.60	331.17	2.91	-36.69
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(N)N=C2C)CC1	REAL250005008209	0	34	-1.0	-48.38	295.83	1.76	-46.62
CCC1(S(=O)(=O)[N-]C(=O)C(N)C2CC(F)(F)C2)CC1	REAL250005008210	0	36	-1.0	-45.76	314.40	0.69	-45.07
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC(F)(F)C2)CC1	REAL250005008210	1	37	0.0	-50.15	316.29	1.01	-49.14
CCC1(S(=O)(=O)[N-]C(=O)[C@@]2(N)C[C@H](OC)C2)CC1	REAL250005008211	0	37	-1.0	-49.49	310.44	-1.06	-50.55
CCC1(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])C[C@H](OC)C2)CC1	REAL250005008211	1	38	0.0	-49.64	312.73	-1.00	-50.64
CCC1(S(=O)(=O)[N-]C(=O)C(N)CC2CCOC2)CC1	REAL250005008212	0	40	-1.0	-47.62	329.02	-0.60	-48.22
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CCOC2)CC1	REAL250005008212	1	41	0.0	-45.26	324.20	-0.09	-45.35
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+][C@@H]2C)CC1	REAL250005008213	0	40	0.0	-43.13	308.06	2.34	-40.79
CCC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCSC2)CC1	REAL250005008214	0	38	0.0	-41.94	312.08	1.15	-40.79
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H](C)C2)CC1	REAL250005008215	0	40	0.0	-62.62	317.89	2.11	-60.51
CCC1(S(=O)(=O)[N-]C(=O)CSCC[NH3+])CC1	REAL250005008216	0	34	0.0	-76.21	301.39	0.19	-76.02
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CC1	REAL250005008217	0	37	0.0	-41.22	299.77	1.39	-39.83
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CC1	REAL250005008218	0	37	0.0	-41.59	303.94	1.18	-40.41
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)CC1	REAL250005008219	0	37	0.0	-40.97	305.24	1.92	-39.05
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2(CC)CC2)C[NH2+]C1	REAL250005008220	0	38	0.0	-60.11	311.83	1.47	-58.64
CCC1(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]C2(C)C)CC1	REAL250005008221	0	43	0.0	-61.42	332.50	2.49	-58.93
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)[NH2+]C2)CC1	REAL250005008222	0	40	0.0	-43.34	311.42	2.34	-41.00
CCC1(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)CC1	REAL250005008223	0	34	0.0	-49.90	292.79	-0.24	-50.14
CCC1(S(=O)(=O)[N-]C(=O)C2CCC(C)C[NH2+]2)CC1	REAL250005008224	0	40	0.0	-46.07	311.57	1.95	-44.12
CCC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C(C)[NH3+])CC1	REAL250005008225	0	36	0.0	-52.94	310.30	-0.26	-53.20
CCC1(S(=O)(=O)[N-]C(=O)C2=CON=C2C(C)N)CC1	REAL250005008225	1	35	-1.0	-50.48	306.85	-0.61	-51.09
CCC1(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)CC1	REAL250005008226	0	38	-1.0	-52.54	302.06	0.42	-52.12
CCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)CC1	REAL250005008226	1	39	0.0	-49.86	304.39	0.78	-49.08
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(CCC3)C[NH2+]2)CC1	REAL250005008227	0	41	0.0	-42.01	326.86	2.53	-39.48
CCC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)CC1	REAL250005008228	0	37	0.0	-46.46	302.46	1.36	-45.10
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C)C[NH2+]2)CC1	REAL250005008229	0	40	0.0	-45.43	310.71	2.09	-43.34
CCC1(S(=O)(=O)[N-]C(=O)C2(N)CC(C(F)F)C2)CC1	REAL250005008230	0	36	-1.0	-53.05	309.64	0.63	-52.42
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC(C(F)F)C2)CC1	REAL250005008230	1	37	0.0	-49.86	311.92	0.72	-49.14
CCC1(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])CC1	REAL250005008231	0	37	0.0	-69.09	311.61	-0.99	-70.08
CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)CC1	REAL250005008232	0	38	0.0	-44.29	307.81	2.21	-42.08
CCC1(S(=O)(=O)[N-]C(=O)C2(C3=CC[NH2+]CC3)CC2)CC1	REAL250005008233	0	42	0.0	-71.10	336.74	3.68	-67.42
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H](C[NH3+])CC2)CC1	REAL250005008234	0	43	0.0	-83.45	336.05	1.94	-81.51
CCC1(S(=O)(=O)[N-]C(=O)C2(N)CCCCCC2)CC1	REAL250005008235	0	42	-1.0	-50.38	317.73	2.20	-48.18
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCCCC2)CC1	REAL250005008235	1	43	0.0	-50.29	313.05	1.80	-48.49
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3CCC[C@@H]32)CC1	REAL250005008236	0	41	0.0	-44.50	317.69	2.29	-42.21
CCC1(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)CC1	REAL250005008237	0	33	-1.0	-56.71	293.26	-0.24	-56.95
CCC1(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)CC1	REAL250005008238	0	38	0.0	-69.76	314.46	1.12	-68.64
CCC1(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])CC1	REAL250005008239	0	37	0.0	-68.81	307.29	0.83	-67.98
CCC1(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)CC1	REAL250005008240	0	40	0.0	-74.15	325.47	1.51	-72.64
C#CCC1(C(=O)[N-]S(=O)(=O)C2(CC)CC2)CC[NH2+]CC1	REAL250005008241	0	42	0.0	-58.99	328.72	3.42	-55.57
CCC1(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CC1	REAL250005008242	0	37	0.0	-76.35	304.37	0.53	-75.82
CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CC1	REAL250005008243	0	37	0.0	-54.89	296.66	1.02	-53.87
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H](N)C(=O)OC)CC1	REAL250005008244	0	35	-1.0	-49.49	307.30	-0.59	-50.08
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(=O)OC)CC1	REAL250005008244	1	36	0.0	-39.53	306.69	-0.32	-39.85
CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC23CCC3)CC1	REAL250005008245	0	41	0.0	-54.13	335.46	2.07	-52.06
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C)[NH2+]2)CC1	REAL250005008246	0	40	0.0	-38.19	318.15	2.51	-35.68
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])[C@@H]3CC[C@H]2C3)CC1	REAL250005008247	0	41	0.0	-43.64	313.70	2.22	-41.42
CCC1(S(=O)(=O)[N-]C(=O)C23CC2CC[NH2+]CC3)CC1	REAL250005008248	0	41	0.0	-69.36	320.71	2.83	-66.53
CCC1(S(=O)(=O)[N-]C(=O)C(N)C2CCCCO2)CC1	REAL250005008249	0	40	-1.0	-54.39	323.44	-0.32	-54.71
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CCC[NH2+]3)CC1	REAL250005008250	0	41	0.0	-58.48	328.34	2.67	-55.81
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008251	0	39	0.0	-65.03	314.78	1.16	-63.87
CCC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CC1	REAL250005008252	0	37	0.0	-65.82	304.15	1.00	-64.82
CCC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC3CC32)CC1	REAL250005008253	0	40	-1.0	-53.89	318.96	1.72	-52.17
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC3CC32)CC1	REAL250005008253	1	41	0.0	-51.89	321.52	1.81	-50.08
CCC1(S(=O)(=O)[N-]C(=O)CC2=CC=C(C[NH3+])C=C2)CC1	REAL250005008254	0	40	0.0	-78.85	338.25	2.50	-76.35
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1	REAL250005008255	0	40	0.0	-69.28	317.82	1.18	-68.10
CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC)CC1	REAL250005008256	0	36	-1.0	-53.57	301.48	-1.63	-55.20
CCC1(S(=O)(=O)[N-]C(=O)C(C)C2CC[NH2+]C2)CC1	REAL250005008257	0	40	0.0	-55.63	317.42	2.05	-53.58
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)CC1	REAL250005008258	0	40	0.0	-41.69	320.34	2.12	-39.57
CCC1(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)CC1	REAL250005008259	0	40	0.0	-41.83	319.01	2.05	-39.78
CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)CC1	REAL250005008260	0	38	0.0	-50.67	307.41	-0.64	-51.31
CCC1(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)CC1	REAL250005008261	0	34	-1.0	-50.00	287.13	0.37	-49.63
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CC1	REAL250005008261	1	35	0.0	-51.52	290.75	0.38	-51.14
CCC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2C[NH2+]CC3)CC1	REAL250005008262	0	37	0.0	-71.12	311.31	1.28	-69.84
CCC1(S(=O)(=O)[N-]C(=O)C2=NOC3=C2CNCC3)CC1	REAL250005008262	1	36	-1.0	-57.62	308.33	-0.06	-57.68
CCC1(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CC1	REAL250005008263	0	33	0.0	-68.28	284.83	-0.34	-68.62
CCC1(S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C)CC1	REAL250005008264	0	42	0.0	-72.04	328.07	1.33	-70.71
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CCC[NH2+]2)CC1	REAL250005008265	0	43	0.0	-58.69	329.12	2.82	-55.87
CCC1(S(=O)(=O)[N-]C(=O)C(N)C2CCCC2)CC1	REAL250005008266	0	39	-1.0	-48.49	315.13	1.36	-47.13
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)CC1	REAL250005008266	1	40	0.0	-46.17	318.49	1.57	-44.60
CCC1(S(=O)(=O)[N-]C(=O)C(N)C2CC(C)(C)C2)CC1	REAL250005008267	0	42	-1.0	-48.76	341.44	1.62	-47.14
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC(C)(C)C2)CC1	REAL250005008267	1	43	0.0	-46.18	343.65	1.94	-44.24
CCC1(S(=O)(=O)[N-]C(=O)C(C)(N)C(F)(F)F)CC1	REAL250005008268	0	32	-1.0	-47.82	287.75	-0.54	-48.36
CCC1(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]CC2)CC1	REAL250005008269	0	40	0.0	-48.79	315.69	1.96	-46.83
CCC1(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)CC1	REAL250005008270	0	33	-1.0	-59.95	290.54	-0.51	-60.46
CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CCC3)CC1	REAL250005008271	0	41	0.0	-45.23	316.57	3.10	-42.13
CCC1(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)CC1	REAL250005008272	0	40	0.0	-72.00	318.53	1.14	-70.86
CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@@H]2CC[C@H](C3)[NH2+]2)CC1	REAL250005008273	0	42	0.0	-71.95	324.85	3.22	-68.73
CCC1(S(=O)(=O)[N-]C(=O)C(N)CCOC(C)C)CC1	REAL250005008274	0	42	-1.0	-52.04	347.58	0.06	-51.98
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CCOC(C)C)CC1	REAL250005008274	1	43	0.0	-47.42	350.67	0.39	-47.03
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008275	0	39	-1.0	-48.56	329.27	-0.67	-49.23
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008275	1	40	0.0	-47.53	330.40	-0.37	-47.90
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)CC1	REAL250005008276	0	40	0.0	-42.70	320.26	2.05	-40.65
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)CC1	REAL250005008277	0	38	0.0	-67.99	311.38	-1.06	-69.05
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008278	0	37	0.0	-53.56	313.08	2.10	-51.46
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)CC1	REAL250005008279	0	40	0.0	-67.31	314.82	2.20	-65.11
CCC1(S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C)CC1	REAL250005008280	0	41	-1.0	-47.73	326.46	1.54	-46.19
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)CC1	REAL250005008280	1	42	0.0	-42.88	325.80	1.57	-41.31
CCC1(S(=O)(=O)[N-]C(=O)C2CNCC(F)(F)C2)CC1	REAL250005008281	0	36	-1.0	-49.60	306.35	0.35	-49.25
CCC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)CC[NH2+]2)CC1	REAL250005008282	0	37	0.0	-43.97	309.77	1.69	-42.28
CCC1(S(=O)(=O)[N-]C(=O)C2CC(F)(F)CCN2)CC1	REAL250005008282	1	36	-1.0	-48.49	306.72	0.65	-47.84
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CC1	REAL250005008283	0	40	0.0	-69.27	317.78	1.19	-68.08
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](C[NH3+])(OC)C2)CC1	REAL250005008284	0	41	0.0	-80.46	329.76	-0.47	-80.93
CCC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=NN2C)CC1	REAL250005008285	0	36	-1.0	-48.63	309.85	-1.00	-49.63
CCC1(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]CC2)CC1	REAL250005008286	0	40	0.0	-69.05	322.42	2.30	-66.75
CCC1(S(=O)(=O)[N-]C(=O)C2CCCC([NH3+])CC2)CC1	REAL250005008287	0	43	0.0	-78.71	327.67	1.64	-77.07
CCC1(S(=O)(=O)[N-]C(=O)C(CC(C)C)ON)CC1	REAL250005008288	0	39	-1.0	-52.61	317.96	2.28	-50.33
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)CC1	REAL250005008289	0	36	0.0	-84.14	311.02	-0.08	-84.22
CCC1(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)CC1	REAL250005008290	0	32	-1.0	-55.31	289.05	-1.24	-56.55
CCC1(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)CC1	REAL250005008290	1	33	0.0	-84.41	292.52	-0.83	-85.24
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CC1	REAL250005008291	0	37	0.0	-61.57	300.29	0.31	-61.26
CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC(C)(C)C2)CC1	REAL250005008292	0	43	0.0	-50.31	323.29	2.22	-48.09
CCC1(S(=O)(=O)[N-]C(=O)C2(C3CC3)CC[NH2+]C2)CC1	REAL250005008293	0	41	0.0	-54.45	320.53	3.26	-51.19
CCC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])CCO2)CC1	REAL250005008294	0	41	0.0	-81.14	329.74	0.47	-80.67
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@@H]2C[C@H]3[NH3+])CC1	REAL250005008295	0	41	0.0	-43.10	309.70	1.87	-41.23
CCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C2CC2)CC1	REAL250005008296	0	41	0.0	-46.53	320.85	2.74	-43.79
CCC1(S(=O)(=O)[N-]C(=O)C(N)C(C)SC)CC1	REAL250005008297	0	36	-1.0	-48.80	309.55	0.60	-48.20
CCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CC1	REAL250005008298	0	35	0.0	-69.22	295.46	0.75	-68.47
CCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CCCNC2)CC1	REAL250005008299	0	37	-1.0	-46.31	309.95	0.13	-46.18
CCC1(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)CC1	REAL250005008299	1	38	0.0	-56.08	313.67	1.29	-54.79
CCC1(S(=O)(=O)[N-]C(=O)CCCON)CC1	REAL250005008300	0	33	-1.0	-52.28	288.09	-0.35	-52.63
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(OC)C2)CC1	REAL250005008301	0	41	0.0	-48.77	323.03	0.46	-48.31
CCC1(S(=O)(=O)[N-]C(=O)CC2COC(C[NH3+])C2)CC1	REAL250005008302	0	41	0.0	-73.76	331.70	-0.22	-73.98
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C)CC1	REAL250005008303	0	42	0.0	-42.73	329.78	1.65	-41.08
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@@H](C)O2)CC1	REAL250005008304	0	38	0.0	-49.01	304.26	0.81	-48.20
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CNC[C@@H](C)O2)CC1	REAL250005008304	1	37	-1.0	-48.70	301.19	-0.53	-49.23
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)CC1	REAL250005008305	0	34	0.0	-70.36	296.77	-1.95	-72.31
CCC1(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)CC1	REAL250005008305	1	34	0.0	-86.93	296.67	-1.93	-88.86
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)CC1	REAL250005008305	1	33	-1.0	-49.85	293.30	-2.35	-52.20
CCC1(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)CC1	REAL250005008306	0	40	0.0	-38.35	315.11	2.50	-35.85
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3C[NH2+]C[C@H]3C2)CC1	REAL250005008307	0	41	0.0	-71.00	321.79	2.26	-68.74
CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)COC)CC1	REAL250005008308	0	33	-1.0	-46.51	285.93	-2.56	-49.07
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)CC1	REAL250005008309	0	39	0.0	-40.85	306.20	1.07	-39.78
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)CC1	REAL250005008310	0	39	0.0	-41.06	305.28	0.98	-40.08
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)CC1	REAL250005008311	0	40	0.0	-38.54	315.13	2.50	-36.04
CCC1(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)CC1	REAL250005008312	0	38	0.0	-47.63	310.60	1.67	-45.96
CCC1(S(=O)(=O)[N-]C(=O)C(N)C2=CC=NS2)CC1	REAL250005008313	0	32	-1.0	-48.86	295.51	-0.76	-49.62
CCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C)CC1	REAL250005008314	0	42	0.0	-43.81	329.73	1.60	-42.21
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)CC1	REAL250005008315	0	40	0.0	-67.60	315.58	2.30	-65.30
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)ON)CC1	REAL250005008316	0	33	-1.0	-54.49	281.98	0.55	-53.94
CCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)CC1	REAL250005008317	0	38	0.0	-67.73	307.71	2.01	-65.72
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2=CC[NH2+]C2)CC1	REAL250005008318	0	41	0.0	-57.51	327.69	2.46	-55.05
CCC1(S(=O)(=O)[N-]C(=O)C2(CC)CCC[NH2+]C2)CC1	REAL250005008319	0	43	0.0	-45.86	320.20	3.20	-42.66
CCC1(S(=O)(=O)[N-]C(=O)C2(C3CCC[NH2+]3)CC2)CC1	REAL250005008320	0	41	0.0	-62.94	326.44	3.22	-59.72
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])CC1	REAL250005008321	0	38	0.0	-44.68	298.89	-1.06	-45.74
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CC1	REAL250005008322	0	37	0.0	-56.33	298.89	0.50	-55.83
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C2CC[NH2+]C2)CC1	REAL250005008323	0	43	0.0	-68.98	329.96	2.35	-66.63
CCC1(S(=O)(=O)[N-]C(=O)C(N)C2CC=CCC2)CC1	REAL250005008324	0	40	-1.0	-51.50	319.53	2.04	-49.46
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC=CCC2)CC1	REAL250005008324	1	41	0.0	-49.40	326.15	2.09	-47.31
CCC1(S(=O)(=O)[N-]C(=O)C2(N)CCSCC2)CC1	REAL250005008325	0	37	-1.0	-49.16	304.94	0.71	-48.45
CCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCSCC2)CC1	REAL250005008325	1	38	0.0	-44.04	303.87	1.96	-42.08
CCC1(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)CC1	REAL250005008326	0	36	0.0	-75.40	300.65	-1.65	-77.05
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008327	0	36	-1.0	-48.83	316.39	0.53	-48.30
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2F)CC1	REAL250005008328	0	33	-1.0	-61.13	292.97	1.76	-59.37
CCC1(S(=O)(=O)[N-]C(=O)C2CC3(C2)CC[NH2+]C3)CC1	REAL250005008329	0	41	0.0	-71.32	327.09	2.61	-68.71
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(CN)S2)CC1	REAL250005008330	0	32	-1.0	-52.43	298.32	-1.45	-53.88
CCC1(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])S2)CC1	REAL250005008330	1	33	0.0	-80.14	301.78	-1.04	-81.18
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2C)CC1	REAL250005008331	0	37	0.0	-72.26	315.08	-0.03	-72.29
CCC1(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2C)CC1	REAL250005008331	1	36	-1.0	-52.09	311.62	-0.44	-52.53
CCC1(S(=O)(=O)[N-]C(=O)C(C[NH3+])CC(C)(C)C)CC1	REAL250005008332	0	45	0.0	-51.76	339.16	2.08	-49.68
CCOCC(N)C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005008333	0	36	-1.0	-49.14	308.05	-1.44	-50.58
CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CNC=N2)CC1	REAL250005008334	0	36	-1.0	-54.30	312.61	-0.28	-54.58
CCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC2=CN=CN2)CC1	REAL250005008334	1	36	-1.0	-51.85	309.84	-0.34	-52.19
CCC1(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)CC1	REAL250005008335	0	40	0.0	-56.53	313.47	1.83	-54.70
CCC1(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])CC1	REAL250005008336	0	36	0.0	-69.49	296.45	0.23	-69.26
CCC1(S(=O)(=O)[N-]C(=O)C2=NOC(CC[NH3+])=C2)CC1	REAL250005008337	0	36	0.0	-87.72	314.03	-0.06	-87.78
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)CC1	REAL250005008338	0	37	0.0	-49.19	298.54	1.08	-48.11
CCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2=CC=CN=C2)CC1	REAL250005008339	0	39	0.0	-42.61	325.52	0.90	-41.71
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)CC1	REAL250005008340	0	38	0.0	-58.60	305.19	0.90	-57.70
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)CC1	REAL250005008341	0	38	0.0	-69.55	304.11	1.89	-67.66
CCC1(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)CC1	REAL250005008342	0	38	0.0	-69.16	310.01	-1.10	-70.26
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])CCO2)CC1	REAL250005008343	0	41	0.0	-73.48	323.42	-0.58	-74.06
CCC1(S(=O)(=O)[N-]C(=O)C2C[C@H]3C[C@@H]([NH3+])[C@H]3C2)CC1	REAL250005008344	0	41	0.0	-61.03	319.04	1.80	-59.23
CCC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)CC1	REAL250005008345	0	38	0.0	-70.68	304.07	2.30	-68.38
CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CCC3)CC1	REAL250005008346	0	41	0.0	-57.06	320.22	2.52	-54.54
CCC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)CC1	REAL250005008347	0	37	0.0	-68.39	301.73	0.54	-67.85
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)CC1	REAL250005008348	0	38	0.0	-70.90	312.13	1.21	-69.69
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CO[C@H]3C[NH2+]C[C@H]32)CC1	REAL250005008349	0	39	0.0	-54.04	308.74	-0.01	-54.05
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC(C)(C)O2)CC1	REAL250005008350	0	41	0.0	-65.99	324.25	1.53	-64.46
CCC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2CNC3)CC1	REAL250005008351	0	34	-1.0	-57.18	297.54	-0.37	-57.55
CCC1(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)CC1	REAL250005008351	1	35	0.0	-71.64	301.03	1.15	-70.49
CCC1(S(=O)(=O)[N-]C(=O)C2C3CCCC([NH3+])C32)CC1	REAL250005008352	0	41	0.0	-70.04	326.72	1.80	-68.24
CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)CC1	REAL250005008353	0	40	0.0	-55.04	313.08	1.98	-53.06
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)(C)CO2)CC1	REAL250005008354	0	41	0.0	-61.48	326.45	1.52	-59.96
CCC1(S(=O)(=O)[N-]C(=O)C2CNC(C)(C)CO2)CC1	REAL250005008354	1	40	-1.0	-54.93	323.69	0.08	-54.85
CCC1(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)CC1	REAL250005008355	0	40	0.0	-65.19	320.54	1.41	-63.78
CCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)CC1	REAL250005008356	0	38	0.0	-61.41	305.56	1.83	-59.58
CCC1(S(=O)(=O)[N-]C(=O)C2CC3CC2C[NH2+]C3)CC1	REAL250005008357	0	41	0.0	-72.26	313.68	2.67	-69.59
CCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)CC1	REAL250005008358	0	38	0.0	-57.31	309.73	1.78	-55.53
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]C[C@H]2C(C)C)CC1	REAL250005008359	0	43	0.0	-63.46	333.47	2.42	-61.04
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)CC1	REAL250005008360	0	37	0.0	-76.92	305.79	0.69	-76.23
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)CC1	REAL250005008361	0	37	0.0	-70.92	308.71	0.75	-70.17
CCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CC1	REAL250005008362	0	35	0.0	-77.99	294.22	0.78	-77.21
CCC1(S(=O)(=O)[N-]C(=O)[C@@]23CC[C@@H](C[C@H]2[NH3+])C3)CC1	REAL250005008363	0	41	0.0	-52.63	319.12	1.62	-51.01
CCC1(S(=O)(=O)[N-]C(=O)C(N)C2CCCOC2)CC1	REAL250005008364	0	40	-1.0	-49.65	321.16	-0.54	-50.19
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCOC2)CC1	REAL250005008364	1	41	0.0	-49.03	323.87	0.02	-49.01
CCC1(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CC1	REAL250005008365	0	35	0.0	-59.50	289.36	1.22	-58.28
CCC1(S(=O)(=O)[N-]C(=O)C2(N)CC(F)(F)C2)CC1	REAL250005008366	0	33	-1.0	-44.76	291.27	0.10	-44.66
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2NCCO[C@H]2C)CC1	REAL250005008367	0	37	-1.0	-48.91	303.13	-0.87	-49.78
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]CCO[C@H]2C)CC1	REAL250005008367	1	38	0.0	-40.30	307.23	0.14	-40.16
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)CC1	REAL250005008368	0	38	0.0	-41.97	301.59	2.09	-39.88
CCC1(S(=O)(=O)[N-]C(=O)C2CC(OC)CC[NH2+]2)CC1	REAL250005008369	0	41	0.0	-44.79	323.35	0.36	-44.43
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2(CC)CC2)C1	REAL250005008370	0	41	0.0	-41.82	334.26	0.87	-40.95
CCC1(S(=O)(=O)[N-]C(=O)C(N)C2CC3CC3C2)CC1	REAL250005008371	0	40	-1.0	-48.63	325.08	1.92	-46.71
CCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC3CC3C2)CC1	REAL250005008371	1	41	0.0	-46.76	326.41	2.19	-44.57
CCC1(S(=O)(=O)[N-]C(=O)C2=CN(CC[NH3+])N=C2)CC1	REAL250005008372	0	37	0.0	-82.82	319.64	-0.27	-83.09
CCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)CC1	REAL250005008373	0	37	0.0	-56.97	298.57	1.42	-55.55
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250005008374	0	44	-1.0	-46.83	348.15	-0.93	-47.76
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005008374	1	45	0.0	-44.71	349.50	-0.66	-45.37
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250005008375	0	44	-1.0	-46.92	348.13	-0.93	-47.85
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005008375	1	45	0.0	-45.07	349.22	-0.67	-45.74
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008376	0	45	0.0	-43.01	349.65	-0.32	-43.33
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005008377	0	43	0.0	-40.99	334.92	0.33	-40.66
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008378	0	45	0.0	-42.47	349.66	-0.32	-42.79
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005008379	0	41	0.0	-49.18	325.23	-0.22	-49.40
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008380	0	42	-1.0	-49.88	341.79	-0.93	-50.81
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008380	1	43	0.0	-46.47	344.88	-0.59	-47.06
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005008381	0	43	0.0	-57.06	330.87	-0.15	-57.21
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005008382	0	42	0.0	-68.96	327.73	-1.30	-70.26
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005008383	0	40	0.0	-49.54	322.18	-1.43	-50.97
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005008384	0	42	0.0	-42.15	322.74	-1.26	-43.41
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005008385	0	41	0.0	-80.41	329.86	-0.87	-81.28
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005008386	0	43	0.0	-46.21	336.72	-0.44	-46.65
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCC(C)(C)OC)C1	REAL250005008387	0	43	0.0	-60.52	339.93	0.28	-60.24
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008388	0	43	0.0	-70.47	340.24	-1.98	-72.45
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005008389	0	43	0.0	-60.37	340.83	-0.72	-61.09
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005008390	0	43	0.0	-72.21	340.10	-0.72	-72.93
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005008391	0	43	0.0	-39.32	330.68	-0.69	-40.01
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005008392	0	40	0.0	-58.02	318.95	-1.33	-59.35
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005008393	0	41	0.0	-44.80	320.71	-0.10	-44.90
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005008394	0	41	0.0	-46.17	321.82	-1.57	-47.74
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005008395	0	41	0.0	-45.75	319.28	-0.19	-45.94
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005008396	0	40	0.0	-42.21	315.41	-0.48	-42.69
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005008397	0	43	0.0	-66.88	333.65	0.09	-66.79
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005008398	0	39	0.0	-67.09	314.06	-1.91	-69.00
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005008399	0	43	0.0	-62.08	333.50	0.05	-62.03
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)N	REAL250005008400	0	35	-1.0	-49.17	288.51	-2.99	-52.16
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005008400	1	36	0.0	-46.47	292.11	-2.73	-49.20
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250005008401	0	41	-1.0	-47.03	324.29	-1.62	-48.65
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005008401	1	42	0.0	-45.45	325.77	-1.31	-46.76
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250005008402	0	44	-1.0	-49.44	344.95	-0.72	-50.16
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005008402	1	45	0.0	-46.84	348.26	-0.40	-47.24
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005008403	0	42	0.0	-72.49	335.56	-1.12	-73.61
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250005008404	0	39	-1.0	-51.48	322.73	-6.10	-57.58
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008405	0	38	-1.0	-46.45	309.44	-2.23	-48.68
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008405	1	39	0.0	-45.27	310.57	-1.92	-47.19
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CON	REAL250005008406	0	33	-1.0	-51.24	281.33	-2.43	-53.67
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008407	0	36	0.0	-43.70	292.74	-1.39	-45.09
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250005008408	0	44	-1.0	-50.23	338.10	-0.82	-51.05
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250005008409	0	42	-1.0	-52.48	330.44	-1.04	-53.52
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005008409	1	43	0.0	-52.68	334.46	-0.85	-53.53
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005008410	0	45	0.0	-74.54	357.05	-0.34	-74.88
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005008411	0	36	-1.0	-50.07	298.05	-2.13	-52.20
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008412	0	39	0.0	-56.34	314.29	-0.83	-57.17
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005008413	0	41	0.0	-43.37	324.79	0.14	-43.23
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250005008414	0	42	-1.0	-51.82	332.93	-0.71	-52.53
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005008414	1	43	0.0	-48.55	336.54	-0.36	-48.91
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005008415	0	39	0.0	-43.26	309.70	-1.89	-45.15
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008416	0	44	-1.0	-48.17	346.32	-0.85	-49.02
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008416	1	45	0.0	-48.25	347.25	-0.59	-48.84
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005008417	0	40	0.0	-55.77	314.79	-0.70	-56.47
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005008418	0	40	0.0	-66.91	329.97	-4.85	-71.76
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250005008418	1	39	-1.0	-47.29	326.67	-5.25	-52.54
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005008419	0	43	0.0	-42.13	346.09	1.02	-41.11
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005008420	0	43	0.0	-52.92	345.96	0.73	-52.19
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005008421	0	42	0.0	-40.33	331.60	-0.02	-40.35
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005008422	0	45	0.0	-53.02	353.15	0.55	-52.47
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005008423	0	40	0.0	-40.29	324.40	0.17	-40.12
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005008424	0	35	-1.0	-46.21	288.80	-3.05	-49.26
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005008424	1	36	0.0	-46.36	291.71	-2.66	-49.02
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005008425	0	43	0.0	-40.80	333.61	0.35	-40.45
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008426	0	39	0.0	-42.61	309.63	-0.85	-43.46
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250005008427	0	41	-1.0	-50.64	322.70	-1.62	-52.26
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005008427	1	42	0.0	-45.06	326.68	-0.98	-46.04
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005008428	0	40	0.0	-42.58	314.74	-0.48	-43.06
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005008429	0	43	0.0	-41.00	333.61	0.35	-40.65
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005008430	0	35	-1.0	-46.16	288.81	-3.05	-49.21
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005008430	1	36	0.0	-46.44	291.73	-2.66	-49.10
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250005008431	0	41	-1.0	-47.02	324.29	-1.62	-48.64
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005008431	1	42	0.0	-46.05	325.37	-1.32	-47.37
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008432	0	44	-1.0	-49.88	341.59	-0.66	-50.54
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008432	1	45	0.0	-45.67	344.69	-0.34	-46.01
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005008433	0	41	0.0	-71.67	327.54	0.13	-71.54
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005008434	0	43	0.0	-40.52	335.16	0.39	-40.13
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005008435	0	41	0.0	-65.12	325.71	-1.22	-66.34
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250005008435	1	40	-1.0	-52.61	322.53	-2.58	-55.19
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008436	0	39	0.0	-42.27	314.42	-0.53	-42.80
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005008437	0	40	0.0	-66.61	318.89	-1.50	-68.11
CCCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008438	0	41	-1.0	-49.97	328.98	-1.49	-51.46
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008438	1	42	0.0	-45.29	332.07	-1.16	-46.45
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250005008439	0	37	-1.0	-44.67	313.22	-2.08	-46.75
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005008439	1	38	0.0	-41.43	316.51	-0.67	-42.10
COCCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008440	0	42	-1.0	-51.03	341.15	-3.19	-54.22
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008440	1	43	0.0	-47.94	344.24	-2.86	-50.80
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008441	0	39	0.0	-42.58	309.64	-0.87	-43.45
CCCCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008442	0	44	-1.0	-49.88	350.47	-0.71	-50.59
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008442	1	45	0.0	-45.70	353.56	-0.38	-46.08
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005008443	0	39	0.0	-62.03	309.96	-2.02	-64.05
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005008444	0	43	0.0	-56.57	334.18	-0.19	-56.76
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005008445	0	39	0.0	-43.79	309.70	-1.88	-45.67
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005008446	0	39	0.0	-43.26	309.70	-1.89	-45.15
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005008447	0	45	0.0	-40.90	341.90	-0.47	-41.37
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005008448	0	39	-1.0	-48.64	314.34	-1.66	-50.30
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005008448	1	40	0.0	-51.71	316.29	-1.38	-53.09
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250005008449	0	40	-1.0	-48.63	322.51	-3.38	-52.01
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005008450	0	43	0.0	-47.11	333.65	0.26	-46.85
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250005008451	0	40	-1.0	-48.60	322.49	-3.39	-51.99
COC(C)(C)CCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005008452	0	40	0.0	-63.02	326.35	-2.36	-65.38
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005008453	0	45	0.0	-64.07	348.42	-0.74	-64.81
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005008454	0	42	0.0	-65.50	332.03	-1.18	-66.68
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005008455	0	42	0.0	-40.55	325.00	-1.31	-41.86
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005008456	0	40	0.0	-57.42	321.57	-0.66	-58.08
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008457	0	38	-1.0	-46.45	309.44	-2.23	-48.68
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008457	1	39	0.0	-44.87	310.57	-1.92	-46.79
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005008458	0	43	0.0	-41.29	335.45	-0.14	-41.43
COCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008459	0	39	-1.0	-47.73	321.89	-3.93	-51.66
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005008460	0	45	0.0	-69.81	339.00	-0.78	-70.59
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005008461	0	40	0.0	-55.22	317.31	-0.99	-56.21
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008462	0	40	0.0	-63.50	324.88	-2.63	-66.13
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008463	0	38	0.0	-44.19	320.17	-0.04	-44.23
C#CCNCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008463	1	37	-1.0	-50.12	317.19	-1.41	-51.53
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005008464	0	45	0.0	-41.62	353.71	0.90	-40.72
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)(C)OC)CCC1	REAL250005008465	0	43	0.0	-49.14	332.18	0.34	-48.80
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008466	0	42	0.0	-41.03	331.30	-0.03	-41.06
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008467	0	45	0.0	-40.61	352.79	0.75	-39.86
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005008468	0	43	0.0	-38.98	341.29	0.69	-38.29
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005008469	0	43	0.0	-65.31	335.07	0.09	-65.22
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005008470	0	41	0.0	-64.42	325.70	-1.22	-65.64
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250005008470	1	40	-1.0	-52.80	322.52	-2.58	-55.38
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005008471	0	43	0.0	-44.03	333.29	-0.83	-44.86
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250005008472	0	42	-1.0	-46.61	341.55	-0.73	-47.34
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005008472	1	43	0.0	-45.46	342.00	-0.37	-45.83
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005008473	0	41	0.0	-65.13	325.71	-1.22	-66.35
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250005008473	1	40	-1.0	-52.83	322.51	-2.58	-55.41
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250005008474	0	42	-1.0	-47.11	335.73	-0.94	-48.05
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005008474	1	43	0.0	-45.93	338.46	-0.58	-46.51
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008475	0	42	0.0	-57.26	331.69	-0.15	-57.41
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008476	0	42	0.0	-42.14	328.43	-0.19	-42.33
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005008477	0	40	0.0	-67.18	318.93	-1.50	-68.68
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005008478	0	42	0.0	-63.24	326.24	-1.40	-64.64
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008479	0	45	0.0	-67.38	357.29	0.75	-66.63
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250005008480	0	37	-1.0	-44.01	312.03	-2.04	-46.05
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005008480	1	38	0.0	-40.46	316.72	-0.64	-41.10
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005008481	0	43	0.0	-44.27	330.57	0.14	-44.13
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250005008482	0	39	-1.0	-50.85	322.74	-6.10	-56.95
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005008483	0	41	0.0	-39.43	321.82	-3.32	-42.75
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008484	0	43	0.0	-41.25	342.61	-2.76	-44.01
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005008485	0	39	-1.0	-47.10	316.53	-1.29	-48.39
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005008485	1	40	0.0	-45.25	321.26	-1.03	-46.28
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005008486	0	42	0.0	-68.78	331.21	-1.40	-70.18
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008487	0	39	0.0	-42.58	309.63	-0.85	-43.43
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)(C)OC)CC1	REAL250005008488	0	40	0.0	-49.47	322.54	-0.37	-49.84
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008489	0	44	-1.0	-46.61	352.43	-0.67	-47.28
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008489	1	45	0.0	-45.32	353.56	-0.38	-45.70
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250005008490	0	42	-1.0	-47.48	337.83	-1.20	-48.68
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005008491	0	43	0.0	-68.21	335.29	-0.92	-69.13
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005008492	0	38	0.0	-66.89	309.76	-0.77	-67.66
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005008493	0	41	0.0	-66.23	324.96	0.12	-66.11
C=CCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008494	0	39	-1.0	-49.54	321.74	-1.74	-51.28
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008494	1	40	0.0	-43.06	324.88	-1.40	-44.46
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005008495	0	39	-1.0	-54.14	316.58	-5.43	-59.57
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005008496	0	39	-1.0	-54.14	316.58	-5.43	-59.57
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005008497	0	43	0.0	-58.46	333.65	0.05	-58.41
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005008498	0	40	0.0	-75.44	337.09	-1.33	-76.77
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005008499	0	43	0.0	-41.31	335.45	-0.14	-41.45
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005008500	0	43	0.0	-41.89	335.96	-0.15	-42.04
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250005008501	0	44	-1.0	-51.49	337.64	-1.15	-52.64
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005008501	1	45	0.0	-48.53	340.25	-0.74	-49.27
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005008502	0	43	0.0	-68.43	347.31	-2.52	-70.95
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005008503	0	43	0.0	-67.80	342.99	-0.70	-68.50
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005008504	0	43	0.0	-70.16	339.69	-0.79	-70.95
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005008505	0	43	0.0	-54.92	334.88	-0.97	-55.89
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008506	0	45	0.0	-64.31	350.47	-0.37	-64.68
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005008507	0	43	0.0	-64.89	340.95	-0.47	-65.36
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008508	0	42	0.0	-53.89	335.98	0.02	-53.87
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008509	0	42	-1.0	-52.56	337.96	-3.08	-55.64
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250005008510	0	40	-1.0	-48.87	323.09	-1.18	-50.05
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005008510	1	41	0.0	-51.03	326.52	-0.92	-51.95
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005008511	0	39	0.0	-66.96	320.52	-1.87	-68.83
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008512	0	43	0.0	-53.47	348.78	0.57	-52.90
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250005008513	0	36	-1.0	-52.60	301.54	-1.71	-54.31
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005008514	0	43	0.0	-60.34	336.41	-0.99	-61.33
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005008515	0	41	0.0	-69.21	331.18	-0.77	-69.98
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250005008516	0	36	-1.0	-52.72	301.55	-1.71	-54.43
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCON	REAL250005008517	0	39	-1.0	-51.09	323.78	-1.88	-52.97
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008518	0	39	-1.0	-45.65	322.40	-4.00	-49.65
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005008519	0	45	0.0	-40.92	341.90	-0.47	-41.39
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005008520	0	45	0.0	-41.50	342.31	-0.48	-41.98
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250005008521	0	39	-1.0	-53.25	317.71	-0.98	-54.23
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008522	0	42	0.0	-42.99	328.16	-1.08	-44.07
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008523	0	42	0.0	-42.38	328.15	-1.08	-43.46
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005008524	0	43	0.0	-60.32	334.40	-0.85	-61.17
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005008525	0	35	-1.0	-43.18	295.29	-2.91	-46.09
CCOCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008526	0	42	-1.0	-45.89	344.26	-3.02	-48.91
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008527	0	41	-1.0	-50.00	328.98	-1.49	-51.49
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)OC	REAL250005008527	1	42	0.0	-45.32	332.06	-1.16	-46.48
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250005008528	0	42	0.0	-69.99	336.40	-1.34	-71.33
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005008529	0	43	0.0	-49.63	335.88	-0.47	-50.10
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005008530	0	37	0.0	-64.03	302.91	-1.95	-65.98
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005008531	0	43	0.0	-68.84	337.49	-1.00	-69.84
COC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005008532	0	41	0.0	-76.99	329.91	-0.75	-77.74
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005008533	0	41	0.0	-59.15	325.13	-0.07	-59.22
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005008534	0	43	0.0	-58.39	336.11	0.01	-58.38
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)C(N)=NO1	REAL250005008535	0	36	-1.0	-39.76	307.47	-2.64	-42.40
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)C(N)=NO1	REAL250005008535	1	37	0.0	-42.95	308.54	-2.38	-45.33
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)C(N)=NO1	REAL250005008536	0	36	-1.0	-42.97	305.96	-2.68	-45.65
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)C(N)=NO1	REAL250005008536	1	37	0.0	-43.92	307.58	-2.12	-46.04
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008537	0	37	0.0	-41.16	307.89	-1.97	-43.13
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)C(N)=NO1	REAL250005008538	0	35	0.0	-38.53	294.50	-1.42	-39.95
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008539	0	37	0.0	-40.48	307.87	-1.97	-42.45
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C(N)=NO1	REAL250005008540	0	33	0.0	-43.70	284.55	-1.96	-45.66
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008541	0	34	-1.0	-39.35	301.97	-2.58	-41.93
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008541	1	35	0.0	-43.69	303.11	-2.29	-45.98
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)C(N)=NO1	REAL250005008542	0	35	0.0	-53.36	290.19	-1.84	-55.20
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C(N)=NO1	REAL250005008543	0	34	0.0	-64.17	285.96	-2.95	-67.12
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C(N)=NO1	REAL250005008544	0	32	0.0	-46.30	281.50	-3.12	-49.42
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C(N)=NO1	REAL250005008545	0	34	0.0	-57.74	280.67	-3.18	-60.92
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C(N)=NO1	REAL250005008546	0	33	0.0	-73.18	288.09	-2.57	-75.75
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)C(N)=NO1	REAL250005008547	0	35	0.0	-42.96	294.90	-2.12	-45.08
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)C1	REAL250005008548	0	35	0.0	-55.93	299.23	-1.44	-57.37
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008549	0	35	0.0	-65.04	298.50	-3.56	-68.60
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)C(N)=NO1	REAL250005008550	0	35	0.0	-57.15	299.99	-2.34	-59.49
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)C(N)=NO1	REAL250005008551	0	35	0.0	-66.84	298.31	-2.41	-69.25
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])C(N)=NO1	REAL250005008552	0	35	0.0	-37.24	288.92	-2.36	-39.60
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C(N)=NO1	REAL250005008553	0	32	0.0	-54.64	277.17	-2.96	-57.60
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C(N)=NO1	REAL250005008554	0	33	0.0	-40.91	284.54	-1.48	-42.39
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])C(N)=NO1	REAL250005008555	0	33	0.0	-45.48	281.77	-3.18	-48.66
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C(N)=NO1	REAL250005008556	0	33	0.0	-39.11	276.91	-1.67	-40.78
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C(N)=NO1	REAL250005008557	0	32	0.0	-39.44	274.03	-2.20	-41.64
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)C(N)=NO1	REAL250005008558	0	35	0.0	-61.04	291.87	-1.60	-62.64
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)C(N)=NO1	REAL250005008559	0	31	-1.0	-47.42	285.16	-1.49	-48.91
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)C(N)=NO1	REAL250005008560	0	31	-1.0	-47.87	283.93	-1.47	-49.34
CC1=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C(N)=NO1	REAL250005008561	0	31	0.0	-62.31	272.28	-3.60	-65.91
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)C(N)=NO1	REAL250005008562	0	35	0.0	-55.56	292.83	-1.64	-57.20
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)C(N)=NO1	REAL250005008563	0	33	-1.0	-39.18	283.78	-2.98	-42.16
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C(N)=NO1	REAL250005008563	1	34	0.0	-43.55	283.60	-3.02	-46.57
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)C(N)=NO1	REAL250005008564	0	36	-1.0	-39.61	306.40	-2.62	-42.23
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)C(N)=NO1	REAL250005008564	1	37	0.0	-44.80	306.49	-2.10	-46.90
CC1=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C(N)=NO1	REAL250005008565	0	34	0.0	-66.93	293.78	-2.81	-69.74
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)C(N)=NO1	REAL250005008566	0	31	-1.0	-44.52	280.96	-7.79	-52.31
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008567	0	30	-1.0	-42.49	266.80	-3.97	-46.46
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008567	1	31	0.0	-42.49	269.88	-3.63	-46.12
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)C(N)=NO1	REAL250005008568	0	31	-1.0	-44.17	280.44	-1.15	-45.32
CC1=C(S(=O)(=O)[N-]C(=O)CON)C(N)=NO1	REAL250005008569	0	25	-1.0	-43.52	239.57	-3.99	-47.51
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)C(N)=NO1	REAL250005008570	0	36	-1.0	-42.83	297.42	-2.55	-45.38
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)C(N)=NO1	REAL250005008571	0	34	-1.0	-44.28	289.76	-2.74	-47.02
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)C(N)=NO1	REAL250005008571	1	35	0.0	-46.43	293.77	-2.55	-48.98
CC1=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])C(N)=NO1	REAL250005008572	0	37	0.0	-68.49	315.28	-2.03	-70.52
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C(N)=NO1	REAL250005008573	0	28	-1.0	-40.68	257.77	-3.84	-44.52
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008574	0	31	0.0	-52.37	272.52	-2.52	-54.89
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C(N)=NO1	REAL250005008575	0	33	0.0	-40.20	283.00	-1.54	-41.74
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)C(N)=NO1	REAL250005008576	0	34	-1.0	-44.17	292.24	-2.43	-46.60
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)C(N)=NO1	REAL250005008576	1	35	0.0	-44.11	295.86	-2.08	-46.19
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C(N)=NO1	REAL250005008577	0	31	0.0	-41.82	267.94	-3.54	-45.36
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008578	0	36	-1.0	-40.47	304.79	-2.50	-42.97
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008578	1	37	0.0	-43.20	305.47	-2.29	-45.49
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C(N)=NO1	REAL250005008579	0	32	0.0	-54.41	275.09	-2.42	-56.83
CC1=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C(N)=NO1	REAL250005008580	0	32	0.0	-62.58	288.20	-6.53	-69.11
CC1=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)C(N)=NO1	REAL250005008580	1	31	-1.0	-40.78	284.90	-6.94	-47.72
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)C(N)=NO1	REAL250005008581	0	35	0.0	-39.74	304.31	-0.67	-40.41
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)C(N)=NO1	REAL250005008582	0	35	0.0	-49.02	304.18	-0.96	-49.98
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C(N)=NO1	REAL250005008583	0	34	0.0	-37.73	289.82	-1.70	-39.43
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)C(N)=NO1	REAL250005008584	0	37	0.0	-49.23	311.38	-1.14	-50.37
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C(N)=NO1	REAL250005008585	0	32	0.0	-37.73	282.63	-1.50	-39.23
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)C(N)=NO1	REAL250005008586	0	35	0.0	-38.35	292.92	-1.38	-39.73
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008587	0	31	0.0	-39.90	268.94	-2.57	-42.47
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C(N)=NO1	REAL250005008588	0	33	-1.0	-39.24	284.87	-3.01	-42.25
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C(N)=NO1	REAL250005008588	1	34	0.0	-43.46	285.09	-3.02	-46.48
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C(N)=NO1	REAL250005008589	0	32	0.0	-40.17	275.86	-2.28	-42.45
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)C(N)=NO1	REAL250005008590	0	35	0.0	-38.86	292.32	-1.42	-40.28
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C(N)=NO1	REAL250005008591	0	33	-1.0	-39.90	283.61	-3.33	-43.23
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C(N)=NO1	REAL250005008591	1	34	0.0	-42.65	286.00	-2.70	-45.35
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008592	0	36	-1.0	-39.43	302.94	-2.36	-41.79
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008592	1	37	0.0	-42.78	304.01	-2.07	-44.85
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C(N)=NO1	REAL250005008593	0	33	0.0	-65.54	285.88	-1.58	-67.12
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)C(N)=NO1	REAL250005008594	0	35	0.0	-37.58	294.48	-1.31	-38.89
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)C(N)=NO1	REAL250005008595	0	33	0.0	-58.61	283.92	-2.79	-61.40
CC1=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)C(N)=NO1	REAL250005008595	1	32	-1.0	-44.60	280.74	-4.16	-48.76
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008596	0	31	0.0	-39.70	272.65	-2.21	-41.91
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C(N)=NO1	REAL250005008597	0	32	0.0	-61.93	277.10	-3.18	-65.11
CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008598	0	33	-1.0	-39.45	289.16	-3.15	-42.60
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008598	1	34	0.0	-42.98	290.30	-2.85	-45.83
CC1=C(S(=O)(=O)[N-]C(=O)C2CSCN2)C(N)=NO1	REAL250005008599	0	29	-1.0	-41.27	272.16	-3.55	-44.82
CC1=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)C(N)=NO1	REAL250005008599	1	30	0.0	-39.05	275.81	-2.36	-41.41
COCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008600	0	34	-1.0	-40.16	301.33	-4.86	-45.02
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008600	1	35	0.0	-45.10	302.47	-4.55	-49.65
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008601	0	31	0.0	-39.96	267.85	-2.55	-42.51
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008602	0	36	-1.0	-39.41	310.66	-2.36	-41.77
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008602	1	37	0.0	-42.96	311.80	-2.07	-45.03
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C(N)=NO1	REAL250005008603	0	31	0.0	-58.08	268.18	-3.71	-61.79
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)C(N)=NO1	REAL250005008604	0	35	0.0	-51.00	293.13	-1.89	-52.89
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C(N)=NO1	REAL250005008605	0	31	0.0	-41.82	267.94	-3.54	-45.36
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C(N)=NO1	REAL250005008606	0	31	0.0	-41.20	267.94	-3.54	-44.74
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)C(N)=NO1	REAL250005008607	0	37	0.0	-40.17	303.04	-2.22	-42.39
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)C(N)=NO1	REAL250005008608	0	30	-1.0	-45.44	280.02	-2.41	-47.85
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C(N)=NO1	REAL250005008609	0	31	-1.0	-40.90	272.55	-3.36	-44.26
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C(N)=NO1	REAL250005008609	1	32	0.0	-45.67	274.47	-3.05	-48.72
CC1=C(S(=O)(=O)[N-]C(=O)C2COCCN2)C(N)=NO1	REAL250005008610	0	32	-1.0	-41.05	280.01	-5.12	-46.17
CC1=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)C(N)=NO1	REAL250005008610	1	33	0.0	-38.52	284.10	-3.77	-42.29
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)C(N)=NO1	REAL250005008611	0	35	0.0	-41.89	293.40	-1.63	-43.52
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)C(N)=NO1	REAL250005008612	0	32	-1.0	-40.77	281.76	-5.16	-45.93
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)C(N)=NO1	REAL250005008612	1	33	0.0	-38.42	284.11	-3.76	-42.18
CC1=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C(N)=NO1	REAL250005008613	0	32	0.0	-58.49	284.59	-3.92	-62.41
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C(N)=NO1	REAL250005008614	0	37	0.0	-58.52	306.74	-2.40	-60.92
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C(N)=NO1	REAL250005008615	0	34	0.0	-60.42	290.25	-2.87	-63.29
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C(N)=NO1	REAL250005008616	0	34	0.0	-38.87	283.21	-2.90	-41.77
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)C(N)=NO1	REAL250005008617	0	32	0.0	-54.42	280.89	-2.36	-56.78
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008618	0	30	-1.0	-42.42	266.79	-3.97	-46.39
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008618	1	31	0.0	-42.94	269.88	-3.63	-46.57
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)C(N)=NO1	REAL250005008619	0	35	0.0	-39.40	293.67	-1.80	-41.20
COCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008620	0	31	-1.0	-40.75	280.12	-5.62	-46.37
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)C(N)=NO1	REAL250005008621	0	30	-1.0	-37.97	280.01	-3.66	-41.63
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C(N)=NO1	REAL250005008622	0	37	0.0	-64.82	297.23	-2.38	-67.20
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C(N)=NO1	REAL250005008623	0	32	0.0	-51.19	275.54	-2.66	-53.85
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008624	0	32	0.0	-58.46	284.30	-4.21	-62.67
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008625	0	30	0.0	-41.72	278.40	-1.72	-43.44
C#CCNCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008625	1	29	-1.0	-42.38	275.42	-3.10	-45.48
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)C(N)=NO1	REAL250005008626	0	37	0.0	-39.22	311.94	-0.78	-40.00
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CCC1	REAL250005008627	0	35	0.0	-43.86	290.39	-1.35	-45.21
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008628	0	34	0.0	-38.33	289.53	-1.72	-40.05
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008629	0	37	0.0	-38.03	311.03	-0.95	-38.98
CC1=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)C(N)=NO1	REAL250005008630	0	35	0.0	-36.23	299.52	-1.01	-37.24
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)C(N)=NO1	REAL250005008631	0	35	0.0	-60.52	294.41	-1.59	-62.11
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)C(N)=NO1	REAL250005008632	0	33	0.0	-58.57	283.91	-2.78	-61.35
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)C(N)=NO1	REAL250005008632	1	32	-1.0	-44.92	281.85	-4.18	-49.10
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)C(N)=NO1	REAL250005008633	0	30	-1.0	-49.80	281.07	-2.52	-52.32
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)C(N)=NO1	REAL250005008634	0	35	0.0	-42.48	293.84	-2.45	-44.93
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)C(N)=NO1	REAL250005008635	0	34	-1.0	-39.38	299.79	-2.42	-41.80
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)C(N)=NO1	REAL250005008635	1	35	0.0	-43.49	300.24	-2.06	-45.55
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)C(N)=NO1	REAL250005008636	0	29	-1.0	-48.07	275.78	-4.38	-52.45
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)C(N)=NO1	REAL250005008637	0	33	0.0	-59.63	283.95	-2.80	-62.43
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)C(N)=NO1	REAL250005008637	1	32	-1.0	-44.87	281.88	-4.17	-49.04
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)C(N)=NO1	REAL250005008638	0	34	-1.0	-39.73	293.94	-2.63	-42.36
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)C(N)=NO1	REAL250005008638	1	35	0.0	-44.24	296.68	-2.28	-46.52
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008639	0	34	0.0	-53.18	289.91	-1.83	-55.01
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008640	0	34	0.0	-40.68	284.11	-1.86	-42.54
CC1=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C(N)=NO1	REAL250005008641	0	32	0.0	-61.99	278.24	-3.22	-65.21
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C(N)=NO1	REAL250005008642	0	34	0.0	-59.05	284.47	-3.10	-62.15
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)C(N)=NO1	REAL250005008643	0	30	-1.0	-51.29	280.93	-3.37	-54.66
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008644	0	37	0.0	-61.87	315.52	-0.93	-62.80
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)C(N)=NO1	REAL250005008645	0	29	-1.0	-37.40	271.43	-3.76	-41.16
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)C(N)=NO1	REAL250005008645	1	30	0.0	-37.69	274.56	-2.40	-40.09
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)C(N)=NO1	REAL250005008646	0	35	0.0	-40.35	294.81	-1.66	-42.01
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)C(N)=NO1	REAL250005008647	0	31	-1.0	-43.26	284.53	-7.84	-51.10
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])C(N)=NO1	REAL250005008648	0	33	0.0	-38.03	279.98	-4.95	-42.98
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008649	0	35	0.0	-39.15	300.82	-4.41	-43.56
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C(N)=NO1	REAL250005008650	0	31	-1.0	-43.15	274.26	-3.03	-46.18
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C(N)=NO1	REAL250005008650	1	32	0.0	-43.39	280.58	-2.75	-46.14
CC1=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C(N)=NO1	REAL250005008651	0	34	0.0	-63.96	289.46	-3.09	-67.05
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008652	0	31	0.0	-39.98	268.94	-2.59	-42.57
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)ON=C2N)CC1	REAL250005008653	0	32	0.0	-44.90	281.86	-2.09	-46.99
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008654	0	36	-1.0	-42.49	309.80	-2.42	-44.91
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008654	1	37	0.0	-43.53	312.88	-2.09	-45.62
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)C(N)=NO1	REAL250005008655	0	30	-1.0	-43.73	280.40	-2.40	-46.13
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)C(N)=NO1	REAL250005008656	0	34	-1.0	-39.65	291.64	-2.30	-41.95
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)C(N)=NO1	REAL250005008657	0	35	0.0	-63.81	295.42	-2.57	-66.38
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C(N)=NO1	REAL250005008658	0	30	0.0	-60.75	267.98	-2.48	-63.23
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C(N)=NO1	REAL250005008659	0	33	0.0	-59.66	283.18	-1.56	-61.22
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008660	0	31	-1.0	-39.08	280.94	-3.40	-42.48
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008660	1	32	0.0	-40.80	283.11	-3.09	-43.89
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C(N)=NO1	REAL250005008661	0	31	-1.0	-44.94	274.05	-6.96	-51.90
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C(N)=NO1	REAL250005008662	0	31	-1.0	-44.94	274.05	-6.96	-51.90
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)C(N)=NO1	REAL250005008663	0	35	0.0	-55.63	291.72	-1.61	-57.24
CC1=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])C(N)=NO1	REAL250005008664	0	32	0.0	-69.76	295.31	-3.02	-72.78
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)C(N)=NO1	REAL250005008665	0	35	0.0	-39.40	293.68	-1.79	-41.19
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)C(N)=NO1	REAL250005008666	0	35	0.0	-40.20	297.85	-1.99	-42.19
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)C(N)=NO1	REAL250005008667	0	36	-1.0	-43.81	295.88	-2.81	-46.62
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)C(N)=NO1	REAL250005008667	1	37	0.0	-43.27	298.49	-2.43	-45.70
CC1=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])C(N)=NO1	REAL250005008668	0	35	0.0	-63.07	305.54	-4.21	-67.28
CC1=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C(N)=NO1	REAL250005008669	0	35	0.0	-61.91	301.22	-2.40	-64.31
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)C(N)=NO1	REAL250005008670	0	35	0.0	-65.02	298.99	-2.52	-67.54
CC1=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)C(N)=NO1	REAL250005008671	0	35	0.0	-51.50	293.09	-2.66	-54.16
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008672	0	37	0.0	-60.03	308.70	-2.06	-62.09
CC1=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)C(N)=NO1	REAL250005008673	0	35	0.0	-59.76	299.17	-2.17	-61.93
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008674	0	34	0.0	-50.12	294.21	-1.67	-51.79
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008675	0	34	-1.0	-45.00	297.28	-4.80	-49.80
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)C(N)=NO1	REAL250005008676	0	32	-1.0	-41.10	281.29	-2.86	-43.96
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C(N)=NO1	REAL250005008676	1	33	0.0	-46.26	284.62	-2.59	-48.85
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C(N)=NO1	REAL250005008677	0	31	0.0	-62.21	278.75	-3.56	-65.77
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008678	0	35	0.0	-49.82	307.01	-1.11	-50.93
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C(N)=NO1	REAL250005008679	0	28	-1.0	-43.56	261.56	-3.32	-46.88
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])C(N)=NO1	REAL250005008680	0	35	0.0	-58.46	295.74	-2.68	-61.14
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C(N)=NO1	REAL250005008681	0	33	0.0	-63.40	290.48	-2.51	-65.91
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C(N)=NO1	REAL250005008682	0	28	-1.0	-43.64	261.56	-3.31	-46.95
CC1=C(S(=O)(=O)[N-]C(=O)CCCON)C(N)=NO1	REAL250005008683	0	31	-1.0	-43.50	282.02	-3.56	-47.06
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008684	0	31	-1.0	-39.12	281.73	-5.72	-44.84
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)C(N)=NO1	REAL250005008685	0	37	0.0	-38.95	300.12	-2.11	-41.06
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)C(N)=NO1	REAL250005008686	0	37	0.0	-40.79	303.02	-2.22	-43.01
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)C(N)=NO1	REAL250005008687	0	31	-1.0	-45.09	275.93	-2.55	-47.64
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008688	0	34	0.0	-40.94	286.39	-2.73	-43.67
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008689	0	34	0.0	-40.28	286.37	-2.73	-43.01
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])C(N)=NO1	REAL250005008690	0	35	0.0	-51.21	295.04	-2.66	-53.87
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C(N)=NO1	REAL250005008691	0	27	-1.0	-36.94	254.61	-4.63	-41.57
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008692	0	34	-1.0	-39.07	302.49	-4.71	-43.78
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008693	0	33	-1.0	-42.51	288.30	-3.20	-45.71
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)ON=C1N	REAL250005008693	1	34	0.0	-43.44	291.38	-2.88	-46.32
CC1=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])C(N)=NO1	REAL250005008694	0	34	0.0	-56.65	294.63	-3.06	-59.71
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)C(N)=NO1	REAL250005008695	0	35	0.0	-46.16	294.11	-2.16	-48.32
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C(N)=NO1	REAL250005008696	0	29	0.0	-59.40	262.22	-3.67	-63.07
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)C(N)=NO1	REAL250005008697	0	35	0.0	-61.95	296.33	-2.67	-64.62
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C(N)=NO1	REAL250005008698	0	33	0.0	-71.09	289.24	-2.49	-73.58
CC1=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C(N)=NO1	REAL250005008699	0	33	0.0	-55.22	283.37	-1.76	-56.98
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)C(N)=NO1	REAL250005008700	0	35	0.0	-53.05	294.30	-1.70	-54.75
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250005008701	0	36	-1.0	-48.45	308.60	-0.90	-49.35
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250005008701	1	37	0.0	-48.62	311.91	-0.58	-49.20
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)CON)=C1	REAL250005008702	0	34	-1.0	-53.41	301.13	-0.28	-53.69
C[NH2+]CC(=O)[N-]S(=O)(=O)C(C)C1=CC=CC(OC)=C1	REAL250005008703	0	37	0.0	-45.82	312.54	0.76	-45.06
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250005008704	0	37	-1.0	-50.61	318.26	0.03	-50.58
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250005008705	0	36	-1.0	-51.32	307.66	-0.80	-52.12
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005008705	1	37	0.0	-48.90	311.92	-0.57	-49.47
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250005008706	0	36	-1.0	-51.53	307.96	-0.85	-52.38
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005008706	1	37	0.0	-48.64	311.93	-0.57	-49.21
COC1=CC=CC(C(C)S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005008707	0	38	0.0	-65.83	322.04	0.26	-65.57
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008708	0	35	0.0	-71.40	312.37	-2.78	-74.18
CC(N)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008709	0	31	-1.0	-53.06	286.84	-3.85	-56.91
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008709	1	32	0.0	-51.51	290.05	-3.53	-55.04
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008710	0	34	-1.0	-50.14	307.76	-3.10	-53.24
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008710	1	35	0.0	-50.19	308.89	-2.79	-52.98
NOCC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008711	0	29	-1.0	-54.78	279.66	-3.29	-58.07
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008712	0	32	0.0	-48.83	291.06	-2.26	-51.09
NC1(C(=O)[N-]S(=O)(=O)CC2=NOC(C3CC3)=N2)CC1	REAL250005008713	0	32	-1.0	-52.06	296.77	-3.00	-55.06
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008714	0	35	0.0	-61.06	312.62	-1.70	-62.76
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008715	0	35	0.0	-48.51	308.03	-2.75	-51.26
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008716	0	31	-1.0	-53.20	287.13	-3.92	-57.12
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008716	1	32	0.0	-51.50	290.05	-3.53	-55.03
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008717	0	35	0.0	-47.63	307.95	-1.73	-49.36
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008718	0	31	-1.0	-52.88	286.83	-3.86	-56.74
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008718	1	32	0.0	-51.81	290.44	-3.60	-55.41
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008719	0	35	0.0	-47.36	312.75	-1.40	-48.76
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008720	0	35	0.0	-47.61	307.95	-1.73	-49.34
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008721	0	35	0.0	-66.88	308.27	-2.89	-69.77
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008722	0	35	0.0	-48.51	308.03	-2.75	-51.26
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008723	0	35	0.0	-48.38	308.03	-2.75	-51.13
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008724	0	34	-1.0	-53.51	305.80	-3.12	-56.63
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008724	1	35	0.0	-50.11	308.89	-2.79	-52.90
C#CCNCC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008725	0	33	-1.0	-53.70	315.51	-2.28	-55.98
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008725	1	34	0.0	-49.52	318.49	-0.91	-50.43
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008726	0	35	0.0	-47.65	307.95	-1.72	-49.37
O=C([N-]S(=O)(=O)CC1=NOC(C2CC2)=N1)C1=CC[NH2+]C1	REAL250005008727	0	34	0.0	-71.30	308.08	-1.64	-72.94
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008728	0	32	-1.0	-54.76	300.56	-2.59	-57.35
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008729	0	32	-1.0	-56.25	299.87	-2.58	-58.83
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008730	0	31	-1.0	-48.98	293.08	-3.79	-52.77
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC(C2CC2)=N1	REAL250005008731	0	33	0.0	-68.63	301.22	-2.82	-71.45
CC(N)C(=O)[N-]S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL250005008732	0	29	-1.0	-47.93	283.81	-0.41	-48.34
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL250005008732	1	30	0.0	-45.67	287.11	-0.09	-45.76
NOCC(=O)[N-]S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL250005008733	0	27	-1.0	-49.76	276.33	0.22	-49.54
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL250005008734	0	30	0.0	-42.64	287.74	1.26	-41.38
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL250005008735	0	29	-1.0	-47.94	283.81	-0.41	-48.35
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL250005008735	1	30	0.0	-45.65	287.13	-0.09	-45.74
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL250005008736	0	29	-1.0	-47.82	283.53	-0.33	-48.15
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1=CC(F)=CC=C1Cl	REAL250005008736	1	30	0.0	-45.30	286.74	-0.01	-45.31
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)CCC[NH3+])=N1	REAL250005008737	0	32	0.0	-79.83	294.18	-2.09	-81.92
CC(N)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008738	0	28	-1.0	-62.78	268.94	-3.23	-66.01
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008738	1	29	0.0	-59.19	271.86	-2.85	-62.04
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008739	0	31	-1.0	-57.05	288.30	-2.32	-59.37
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008739	1	32	0.0	-53.79	289.45	-2.02	-55.81
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)CON)=N1	REAL250005008740	0	26	-1.0	-64.16	261.47	-2.48	-66.64
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008741	0	29	0.0	-56.51	272.87	-1.56	-58.07
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)C2(N)CC2)=N1	REAL250005008742	0	29	-1.0	-60.32	276.91	-2.23	-62.55
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008743	0	32	0.0	-69.27	294.43	-1.01	-70.28
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008744	0	32	0.0	-56.27	289.84	-2.02	-58.29
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008745	0	28	-1.0	-56.83	267.68	-3.15	-59.98
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008745	1	29	0.0	-59.37	272.26	-2.91	-62.28
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008746	0	32	0.0	-51.57	288.50	-0.96	-52.53
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008747	0	28	-1.0	-59.66	267.39	-3.10	-62.76
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008747	1	29	0.0	-55.51	270.62	-2.77	-58.28
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008748	0	32	0.0	-54.79	294.56	-0.70	-55.49
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008749	0	32	0.0	-55.21	289.76	-1.05	-56.26
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008750	0	32	0.0	-75.18	290.08	-2.20	-77.38
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008751	0	32	0.0	-53.37	288.59	-1.95	-55.32
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008752	0	32	0.0	-52.29	288.59	-1.95	-54.24
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008753	0	31	-1.0	-63.22	287.63	-2.43	-65.65
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008753	1	32	0.0	-53.81	289.44	-2.02	-55.83
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008754	0	32	0.0	-51.58	288.50	-0.97	-52.55
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008755	0	29	-1.0	-63.19	280.42	-1.68	-64.87
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL250005008756	0	29	-1.0	-61.43	281.12	-1.69	-63.12
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=N1	REAL250005008757	0	28	-1.0	-56.18	275.44	-3.09	-59.27
CN1C=C([N+](=O)[O-])C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=N1	REAL250005008758	0	30	0.0	-72.84	281.76	-2.05	-74.89
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL250005008759	0	33	-1.0	-50.62	296.86	-1.13	-51.75
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL250005008759	1	34	0.0	-53.65	299.79	-0.74	-54.39
NOCC(=O)[N-]S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL250005008760	0	31	-1.0	-54.83	289.40	-0.37	-55.20
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL250005008761	0	34	0.0	-50.79	300.80	0.55	-50.24
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL250005008762	0	33	-1.0	-48.77	294.03	-0.73	-49.50
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL250005008762	1	34	0.0	-53.52	299.76	-0.75	-54.27
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL250005008763	0	33	-1.0	-48.65	292.21	-0.70	-49.35
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=NN1C1=CC=CC=C1	REAL250005008763	1	34	0.0	-53.69	299.76	-0.75	-54.44
CC1=C(S(=O)(=O)[N-]C(=O)C(C)N)SC(N(C)C)=N1	REAL250005008764	0	33	-1.0	-51.59	301.68	-2.61	-54.20
CC1=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])SC(N(C)C)=N1	REAL250005008764	1	34	0.0	-50.55	304.88	-2.29	-52.84
CC1=C(S(=O)(=O)[N-]C(=O)CON)SC(N(C)C)=N1	REAL250005008765	0	31	-1.0	-52.82	294.20	-1.85	-54.67
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)N=C(N(C)C)S1	REAL250005008766	0	34	0.0	-47.80	305.89	-1.00	-48.80
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)SC(N(C)C)=N1	REAL250005008767	0	33	-1.0	-50.47	300.39	-2.54	-53.01
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])SC(N(C)C)=N1	REAL250005008767	1	34	0.0	-48.28	302.86	-2.11	-50.39
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)SC(N(C)C)=N1	REAL250005008768	0	33	-1.0	-47.26	300.39	-2.54	-49.80
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])SC(N(C)C)=N1	REAL250005008768	1	34	0.0	-50.40	305.50	-2.21	-52.61
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008769	0	35	-1.0	-39.71	315.80	-1.43	-41.14
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008769	1	36	0.0	-43.42	316.21	-0.93	-44.35
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008770	0	35	-1.0	-39.76	315.78	-1.46	-41.22
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008770	1	36	0.0	-43.73	315.89	-0.90	-44.63
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008771	0	36	0.0	-39.99	317.30	-0.78	-40.77
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=C1	REAL250005008772	0	34	0.0	-37.24	302.59	-0.15	-37.39
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008773	0	36	0.0	-39.64	317.30	-0.78	-40.42
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=C1	REAL250005008774	0	32	0.0	-44.14	292.81	-0.72	-44.86
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008775	0	33	-1.0	-42.50	309.47	-1.43	-43.93
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008775	1	34	0.0	-43.57	312.56	-1.10	-44.67
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008776	0	34	0.0	-52.10	298.52	-0.63	-52.73
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008777	0	33	0.0	-63.33	295.38	-1.76	-65.09
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=C1	REAL250005008778	0	31	0.0	-45.76	289.83	-1.90	-47.66
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008779	0	33	0.0	-39.99	290.98	-1.75	-41.74
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=C1	REAL250005008780	0	32	0.0	-73.04	297.52	-1.38	-74.42
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008781	0	34	0.0	-42.50	304.37	-0.94	-43.44
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)C1	REAL250005008782	0	34	0.0	-55.16	307.59	-0.23	-55.39
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008783	0	34	0.0	-53.55	306.51	-2.34	-55.89
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=C1	REAL250005008784	0	34	0.0	-56.98	308.33	-1.12	-58.10
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=C1	REAL250005008785	0	34	0.0	-65.98	307.75	-1.22	-67.20
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=C1	REAL250005008786	0	34	0.0	-37.03	298.33	-1.18	-38.21
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=C1	REAL250005008787	0	31	0.0	-53.49	286.59	-1.77	-55.26
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=C1	REAL250005008788	0	32	0.0	-40.58	291.86	-0.24	-40.82
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=C1	REAL250005008789	0	32	0.0	-44.28	289.46	-1.95	-46.23
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=C1	REAL250005008790	0	32	0.0	-41.29	286.96	-0.59	-41.88
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=C1	REAL250005008791	0	31	0.0	-38.91	282.37	-0.99	-39.90
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=C1	REAL250005008792	0	34	0.0	-60.46	301.29	-0.41	-60.87
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C1	REAL250005008793	0	30	0.0	-61.57	281.70	-2.41	-63.98
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=C1	REAL250005008794	0	34	0.0	-56.08	301.17	-0.43	-56.51
CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008795	0	26	-1.0	-42.22	256.17	-3.50	-45.72
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008795	1	27	0.0	-43.33	259.39	-3.17	-46.50
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008796	0	32	-1.0	-43.17	290.39	-2.14	-45.31
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008796	1	33	0.0	-42.02	294.33	-1.50	-43.52
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008797	0	35	-1.0	-39.76	315.80	-1.46	-41.22
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008797	1	36	0.0	-41.79	316.88	-1.17	-42.96
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=C1	REAL250005008798	0	33	0.0	-66.39	303.20	-1.62	-68.01
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)=C1	REAL250005008799	0	30	-1.0	-43.95	290.38	-6.60	-50.55
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008800	0	29	-1.0	-39.66	277.10	-2.73	-42.39
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008800	1	30	0.0	-41.98	278.20	-2.42	-44.40
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CON)=C1	REAL250005008801	0	24	-1.0	-43.84	248.99	-2.80	-46.64
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008802	0	27	0.0	-40.54	260.38	-1.88	-42.42
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008803	0	35	-1.0	-42.80	305.76	-1.33	-44.13
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)=C1	REAL250005008804	0	33	-1.0	-41.64	298.19	-1.55	-43.19
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=C1	REAL250005008804	1	34	0.0	-47.67	302.10	-1.34	-49.01
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=C1	REAL250005008805	0	36	0.0	-68.08	324.70	-0.84	-68.92
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C1	REAL250005008806	0	27	-1.0	-42.68	265.70	-2.63	-45.31
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008807	0	30	0.0	-51.76	281.94	-1.33	-53.09
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=C1	REAL250005008808	0	32	0.0	-39.63	292.44	-0.35	-39.98
CC(N)(C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1)C1CC1	REAL250005008809	0	33	-1.0	-43.47	301.92	-1.23	-44.70
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1)C1CC1	REAL250005008809	1	34	0.0	-44.06	304.19	-0.87	-44.93
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008810	0	30	0.0	-40.61	277.35	-2.35	-42.96
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008811	0	35	-1.0	-40.84	313.95	-1.35	-42.19
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008811	1	36	0.0	-43.76	314.87	-1.09	-44.85
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=C1	REAL250005008812	0	31	0.0	-53.14	282.95	-1.14	-54.28
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=C1	REAL250005008813	0	31	0.0	-61.75	297.62	-5.34	-67.09
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CNC(=O)CN)=C1	REAL250005008813	1	30	-1.0	-40.79	294.32	-5.75	-46.54
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=C1	REAL250005008814	0	34	0.0	-39.18	313.74	0.53	-38.65
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=C1	REAL250005008815	0	34	0.0	-48.44	313.61	0.24	-48.20
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008816	0	33	0.0	-37.13	299.23	-0.51	-37.64
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008817	0	36	0.0	-48.51	320.79	0.05	-48.46
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=C1	REAL250005008818	0	31	0.0	-37.13	292.06	-0.32	-37.45
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008819	0	26	-1.0	-39.45	256.47	-3.56	-43.01
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008819	1	27	0.0	-43.27	259.38	-3.17	-46.44
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=C1	REAL250005008820	0	34	0.0	-37.41	301.27	-0.16	-37.57
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008821	0	30	0.0	-39.25	277.27	-1.36	-40.61
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008822	0	32	-1.0	-43.16	290.37	-2.12	-45.28
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008822	1	33	0.0	-42.28	293.41	-1.81	-44.09
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=C1	REAL250005008823	0	31	0.0	-39.84	283.55	-1.05	-40.89
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=C1	REAL250005008824	0	34	0.0	-37.38	301.27	-0.16	-37.54
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008825	0	26	-1.0	-39.42	256.47	-3.56	-42.98
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008825	1	27	0.0	-43.60	259.75	-3.23	-46.83
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008826	0	32	-1.0	-43.06	289.97	-2.14	-45.20
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008826	1	33	0.0	-42.64	293.00	-1.82	-44.46
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008827	0	35	-1.0	-39.44	311.25	-1.14	-40.58
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008827	1	36	0.0	-42.62	312.36	-0.86	-43.48
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=C1	REAL250005008828	0	32	0.0	-65.04	295.19	-0.36	-65.40
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=C1	REAL250005008829	0	34	0.0	-37.62	302.59	-0.15	-37.77
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=C1	REAL250005008830	0	32	0.0	-59.18	293.37	-1.60	-60.78
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CNCCO2)=C1	REAL250005008830	1	31	-1.0	-45.09	290.19	-2.96	-48.05
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008831	0	30	0.0	-39.13	282.07	-1.02	-40.15
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=C1	REAL250005008832	0	31	0.0	-61.56	286.56	-2.00	-63.56
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008833	0	32	-1.0	-42.63	296.65	-1.99	-44.62
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008833	1	33	0.0	-42.32	299.74	-1.66	-43.98
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CSCN2)=C1	REAL250005008834	0	28	-1.0	-40.91	281.79	-2.53	-43.44
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=C1	REAL250005008834	1	29	0.0	-38.77	284.13	-1.15	-39.92
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008835	0	33	-1.0	-43.53	308.80	-3.69	-47.22
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008835	1	34	0.0	-44.84	311.89	-3.36	-48.20
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008836	0	30	0.0	-39.25	277.27	-1.36	-40.61
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008837	0	35	-1.0	-39.57	320.08	-1.17	-40.74
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008837	1	36	0.0	-42.37	321.21	-0.88	-43.25
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008838	0	30	0.0	-57.40	277.61	-2.52	-59.92
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC[NH2+]C1	REAL250005008839	0	34	0.0	-51.91	301.85	-0.69	-52.60
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008840	0	30	0.0	-40.61	277.35	-2.35	-42.96
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008841	0	30	0.0	-40.30	277.35	-2.35	-42.65
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008842	0	36	0.0	-39.64	312.46	-1.04	-40.68
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=C1	REAL250005008843	0	30	-1.0	-41.19	282.00	-2.16	-43.35
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=C1	REAL250005008843	1	31	0.0	-46.26	283.95	-1.88	-48.14
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2COCCN2)=C1	REAL250005008844	0	31	-1.0	-41.04	289.46	-3.93	-44.97
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=C1	REAL250005008844	1	32	0.0	-37.58	292.43	-2.55	-40.13
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CCC[NH2+]1	REAL250005008845	0	34	0.0	-41.60	301.73	-0.43	-42.03
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)=C1	REAL250005008846	0	31	-1.0	-41.54	290.14	-3.89	-45.43
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=C1	REAL250005008846	1	32	0.0	-37.67	292.43	-2.55	-40.22
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=C1	REAL250005008847	0	31	0.0	-57.82	294.01	-2.73	-60.55
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008848	0	36	0.0	-58.54	316.06	-1.24	-59.78
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008849	0	33	0.0	-60.17	299.67	-1.68	-61.85
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008850	0	33	0.0	-55.55	292.26	-2.03	-57.58
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=C1	REAL250005008851	0	31	0.0	-51.42	288.56	-1.16	-52.58
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008852	0	29	-1.0	-39.57	277.06	-2.73	-42.30
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008852	1	30	0.0	-41.81	278.23	-2.43	-44.24
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=C1	REAL250005008853	0	34	0.0	-38.51	303.10	-0.60	-39.11
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008854	0	30	-1.0	-40.72	289.57	-4.44	-45.16
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008855	0	36	0.0	-63.98	306.65	-1.19	-65.17
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)C[NH2+]C1	REAL250005008856	0	31	0.0	-51.00	284.98	-1.48	-52.48
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008857	0	31	0.0	-57.92	292.61	-2.99	-60.91
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008858	0	29	0.0	-41.00	287.82	-0.53	-41.53
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008858	1	28	-1.0	-42.72	284.83	-1.91	-44.63
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008859	0	36	0.0	-38.51	321.35	0.41	-38.10
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CCC1	REAL250005008860	0	34	0.0	-43.46	299.83	-0.16	-43.62
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008861	0	33	0.0	-37.53	298.95	-0.53	-38.06
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008862	0	36	0.0	-37.30	320.44	0.24	-37.06
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008863	0	34	0.0	-35.47	308.92	0.19	-35.28
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=C1	REAL250005008864	0	34	0.0	-59.61	302.70	-0.38	-59.99
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=C1	REAL250005008865	0	32	0.0	-59.12	293.34	-1.60	-60.72
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)=C1	REAL250005008865	1	31	-1.0	-45.10	290.17	-2.96	-48.06
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=C1	REAL250005008866	0	34	0.0	-42.05	302.17	-1.23	-43.28
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)=C1	REAL250005008867	0	33	-1.0	-42.51	306.50	-1.19	-43.70
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=C1	REAL250005008867	1	34	0.0	-42.43	309.65	-0.87	-43.30
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=C1	REAL250005008868	0	32	0.0	-58.75	293.35	-1.60	-60.35
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)=C1	REAL250005008868	1	31	-1.0	-45.18	290.16	-2.96	-48.14
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)=C1	REAL250005008869	0	33	-1.0	-40.10	304.42	-1.49	-41.59
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=C1	REAL250005008869	1	34	0.0	-45.24	300.43	-1.05	-46.29
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008870	0	33	0.0	-52.40	299.34	-0.65	-53.05
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008871	0	33	0.0	-38.88	296.14	-0.64	-39.52
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=C1	REAL250005008872	0	31	0.0	-60.00	285.95	-2.03	-62.03
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008873	0	33	0.0	-58.25	293.90	-1.90	-60.15
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008874	0	36	0.0	-61.37	324.94	0.25	-61.12
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)=C1	REAL250005008875	0	28	-1.0	-37.45	279.68	-2.54	-39.99
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=C1	REAL250005008875	1	29	0.0	-37.05	282.24	-1.17	-38.22
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008876	0	34	0.0	-40.81	298.18	-0.35	-41.16
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)=C1	REAL250005008877	0	30	-1.0	-42.68	292.85	-6.62	-49.30
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=C1	REAL250005008878	0	32	0.0	-37.65	289.41	-3.79	-41.44
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008879	0	34	0.0	-38.29	310.24	-3.22	-41.51
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=C1	REAL250005008880	0	30	-1.0	-40.28	287.97	-2.02	-42.30
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=C1	REAL250005008880	1	31	0.0	-44.62	285.77	-1.70	-46.32
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008881	0	33	0.0	-63.09	298.89	-1.90	-64.99
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008882	0	30	0.0	-39.20	277.26	-1.37	-40.57
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC1	REAL250005008883	0	31	0.0	-44.53	290.19	-0.89	-45.42
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008884	0	35	-1.0	-39.57	320.08	-1.17	-40.74
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008884	1	36	0.0	-42.37	321.21	-0.88	-43.25
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC1	REAL250005008885	0	33	-1.0	-39.53	299.98	-1.09	-40.62
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=C1	REAL250005008886	0	34	0.0	-63.91	303.63	-1.41	-65.32
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=C1	REAL250005008887	0	29	0.0	-60.66	277.40	-1.29	-61.95
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=C1	REAL250005008888	0	32	0.0	-59.66	292.60	-0.37	-60.03
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008889	0	30	-1.0	-39.41	290.41	-2.21	-41.62
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008889	1	31	0.0	-41.97	291.47	-1.89	-43.86
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008890	0	30	-1.0	-45.21	282.39	-5.74	-50.95
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008891	0	30	-1.0	-45.21	282.39	-5.74	-50.95
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=C1	REAL250005008892	0	34	0.0	-53.52	301.30	-0.46	-53.98
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=C1	REAL250005008893	0	34	0.0	-38.49	303.09	-0.60	-39.09
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=C1	REAL250005008894	0	34	0.0	-39.10	307.29	-0.81	-39.91
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008895	0	35	-1.0	-41.09	306.93	-1.49	-42.58
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008895	1	36	0.0	-44.10	307.62	-1.26	-45.36
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=C1	REAL250005008896	0	34	0.0	-62.48	314.96	-3.02	-65.50
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008897	0	34	0.0	-61.70	310.66	-1.22	-62.92
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=C1	REAL250005008898	0	34	0.0	-64.29	307.34	-1.29	-65.58
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=C1	REAL250005008899	0	34	0.0	-49.20	302.54	-1.47	-50.67
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008900	0	36	0.0	-59.36	318.11	-0.87	-60.23
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=C1	REAL250005008901	0	34	0.0	-59.29	308.59	-0.97	-60.26
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008902	0	33	0.0	-49.53	303.63	-0.48	-50.01
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008903	0	33	-1.0	-45.01	305.62	-3.58	-48.59
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=C1	REAL250005008904	0	31	-1.0	-41.38	290.73	-1.68	-43.06
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=C1	REAL250005008904	1	32	0.0	-46.27	294.04	-1.41	-47.68
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=C1	REAL250005008905	0	30	0.0	-61.79	288.17	-2.37	-64.16
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008906	0	34	0.0	-49.20	316.43	0.07	-49.13
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008907	0	27	-1.0	-45.21	269.21	-2.10	-47.31
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=C1	REAL250005008908	0	34	0.0	-52.20	301.41	-1.21	-53.41
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=C1	REAL250005008909	0	32	0.0	-63.40	298.85	-1.30	-64.70
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008910	0	27	-1.0	-45.30	269.21	-2.09	-47.39
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCON)=C1	REAL250005008911	0	30	-1.0	-43.68	291.44	-2.37	-46.05
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008912	0	30	-1.0	-40.73	289.50	-4.43	-45.16
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008913	0	36	0.0	-38.06	309.57	-0.93	-38.99
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008914	0	36	0.0	-39.70	312.45	-1.03	-40.73
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008915	0	30	-1.0	-45.54	285.36	-1.36	-46.90
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008916	0	33	0.0	-39.79	295.80	-1.55	-41.34
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008917	0	33	0.0	-39.45	295.80	-1.54	-40.99
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=C1	REAL250005008918	0	34	0.0	-47.97	303.30	-1.44	-49.41
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C1	REAL250005008919	0	26	-1.0	-38.67	262.39	-3.42	-42.09
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008920	0	33	-1.0	-39.09	311.94	-3.53	-42.62
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008921	0	32	-1.0	-42.63	296.65	-1.99	-44.62
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008921	1	33	0.0	-42.32	299.74	-1.66	-43.98
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005008922	0	34	0.0	-45.04	299.39	0.15	-44.89
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C1	REAL250005008923	0	28	0.0	-59.02	270.56	-2.45	-61.47
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)CC([NH3+])C1	REAL250005008924	0	34	0.0	-61.58	305.79	-1.48	-63.06
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=C1	REAL250005008925	0	32	0.0	-70.33	297.56	-1.27	-71.60
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=C1	REAL250005008926	0	32	0.0	-54.15	292.79	-0.57	-54.72
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CC(C#N)=C2)C[NH2+]1	REAL250005008927	0	34	0.0	-52.98	303.75	-0.52	-53.50
CC1=NN(C)C2=NC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=C12	REAL250005008928	0	34	-1.0	-45.50	306.62	-2.37	-47.87
CC1=NN(C)C2=NC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=C12	REAL250005008928	1	35	0.0	-46.81	310.23	-2.10	-48.91
CC1=NN(C)C2=NC=C(S(=O)(=O)[N-]C(=O)CON)C=C12	REAL250005008929	0	32	-1.0	-47.32	299.45	-1.66	-48.98
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL250005008930	0	35	0.0	-43.73	310.85	-0.74	-44.47
CC1=NN(C)C2=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=C12	REAL250005008931	0	34	-1.0	-45.94	306.91	-2.42	-48.36
CC1=NN(C)C2=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=C12	REAL250005008931	1	35	0.0	-46.44	309.83	-2.04	-48.48
CC1=NN(C)C2=NC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=C12	REAL250005008932	0	34	-1.0	-45.76	306.91	-2.42	-48.18
CC1=NN(C)C2=NC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=C12	REAL250005008932	1	35	0.0	-46.81	310.21	-2.10	-48.91
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008933	0	35	0.0	-73.77	302.83	-4.08	-77.85
CC(N)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008934	0	31	-1.0	-55.16	277.29	-5.17	-60.33
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008934	1	32	0.0	-53.44	280.89	-4.90	-58.34
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008935	0	34	-1.0	-52.56	298.21	-4.40	-56.96
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008935	1	35	0.0	-52.00	299.34	-4.09	-56.09
NOCC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008936	0	29	-1.0	-57.02	270.11	-4.46	-61.48
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008937	0	32	0.0	-50.41	281.51	-3.54	-53.95
NC1(C(=O)[N-]S(=O)(=O)C2=C3OCCCN3N=C2)CC1	REAL250005008938	0	32	-1.0	-54.04	287.23	-4.30	-58.34
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008939	0	35	0.0	-63.11	303.07	-3.00	-66.11
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008940	0	35	0.0	-50.72	298.48	-4.01	-54.73
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008941	0	31	-1.0	-55.20	277.28	-5.17	-60.37
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008941	1	32	0.0	-53.45	280.89	-4.90	-58.35
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008942	0	35	0.0	-49.35	298.40	-3.04	-52.39
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008943	0	31	-1.0	-55.19	277.28	-5.17	-60.36
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008943	1	32	0.0	-53.51	280.89	-4.90	-58.41
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008944	0	35	0.0	-48.91	303.20	-2.69	-51.60
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008945	0	35	0.0	-49.42	298.40	-3.03	-52.45
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008946	0	35	0.0	-69.13	298.72	-4.19	-73.32
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008947	0	35	0.0	-50.69	298.48	-4.00	-54.69
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008948	0	35	0.0	-50.54	298.48	-4.00	-54.54
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008949	0	34	-1.0	-55.99	296.25	-4.42	-60.41
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008949	1	35	0.0	-51.77	299.34	-4.09	-55.86
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008950	0	34	0.0	-50.77	308.95	-2.20	-52.97
C#CCNCC(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008950	1	33	-1.0	-55.99	305.97	-3.58	-59.57
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008951	0	35	0.0	-49.38	298.40	-3.04	-52.42
O=C([N-]S(=O)(=O)C1=C2OCCCN2N=C1)C1=CC[NH2+]C1	REAL250005008952	0	34	0.0	-72.75	298.54	-2.95	-75.70
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008953	0	32	-1.0	-56.77	291.02	-3.77	-60.54
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008954	0	32	-1.0	-58.28	290.32	-3.76	-62.04
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008955	0	31	-1.0	-51.12	283.53	-5.09	-56.21
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C2OCCCN2N=C1	REAL250005008956	0	33	0.0	-70.88	291.68	-4.12	-75.00
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)N(C)N=C1	REAL250005008957	0	38	-1.0	-44.00	312.61	-1.32	-45.32
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)N(C)N=C1	REAL250005008957	1	39	0.0	-43.40	316.86	-1.26	-44.66
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)N(C)N=C1	REAL250005008958	0	38	-1.0	-43.62	312.60	-1.32	-44.94
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)N(C)N=C1	REAL250005008958	1	39	0.0	-45.41	316.92	-1.04	-46.45
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005008959	0	39	0.0	-41.73	318.34	-0.91	-42.64
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)N(C)N=C1	REAL250005008960	0	37	0.0	-39.72	303.84	-0.34	-40.06
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005008961	0	39	0.0	-41.70	318.32	-0.91	-42.61
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)N(C)N=C1	REAL250005008962	0	38	0.0	-69.37	314.94	-0.84	-70.21
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)N(C)N=C1	REAL250005008963	0	38	0.0	-43.90	307.59	0.06	-43.84
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN(C)N=C2N)N(C)N=C1	REAL250005008964	0	33	-1.0	-47.83	295.79	-1.57	-49.40
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)N(C)N=C1	REAL250005008965	0	35	0.0	-44.98	293.90	-0.86	-45.84
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)N(C)N=C1	REAL250005008966	0	38	0.0	-43.19	308.58	-0.23	-43.42
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005008967	0	36	-1.0	-44.36	310.45	-1.56	-45.92
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005008967	1	37	0.0	-44.79	313.54	-1.23	-46.02
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)N(C)N=C1	REAL250005008968	0	37	0.0	-54.25	299.45	-0.73	-54.98
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)N(C)N=C1	REAL250005008969	0	38	0.0	-68.61	308.52	0.28	-68.33
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])N(C)N=C1	REAL250005008970	0	36	0.0	-65.52	296.39	-1.90	-67.42
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)N(C)N=C1	REAL250005008971	0	34	0.0	-47.53	290.86	-2.04	-49.57
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])N(C)N=C1	REAL250005008972	0	36	0.0	-59.03	291.10	-2.12	-61.15
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)N(C)N=C1	REAL250005008973	0	35	0.0	-74.77	298.55	-1.53	-76.30
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)N(C)N=C1	REAL250005008974	0	37	0.0	-44.44	305.44	-1.10	-45.54
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)N(C)N=C1	REAL250005008975	0	36	-1.0	-43.28	320.43	-1.58	-44.86
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)N(C)N=C1	REAL250005008975	1	37	0.0	-50.83	321.57	-1.27	-52.10
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)C1	REAL250005008976	0	37	0.0	-57.45	308.57	-0.36	-57.81
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)N(C)N=C1	REAL250005008977	0	34	0.0	-73.62	303.49	-2.17	-75.79
CC1=C(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)N(C)N=C1	REAL250005008977	1	33	-1.0	-48.53	300.01	-2.58	-51.11
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)N(C)N=C1	REAL250005008978	0	33	-1.0	-43.42	289.62	-2.03	-45.45
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005008979	0	37	0.0	-66.91	308.90	-2.52	-69.43
CC1=C(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)N(C)N=C1	REAL250005008980	0	37	0.0	-59.31	309.88	-1.26	-60.57
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)N(C)N=C1	REAL250005008981	0	38	0.0	-78.50	319.61	-0.81	-79.31
CC1=C(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)N(C)N=C1	REAL250005008982	0	37	0.0	-67.76	307.74	-1.31	-69.07
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])N(C)N=C1	REAL250005008983	0	37	0.0	-38.87	299.46	-1.33	-40.20
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])N(C)N=C1	REAL250005008984	0	34	0.0	-55.86	287.58	-1.90	-57.76
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)N(C)N=C1	REAL250005008985	0	35	0.0	-42.86	289.39	-0.69	-43.55
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])N(C)N=C1	REAL250005008986	0	35	0.0	-44.02	290.48	-2.09	-46.11
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)N(C)N=C1	REAL250005008987	0	32	-1.0	-51.44	290.62	-6.09	-57.53
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)N(C)N=C1	REAL250005008987	1	33	0.0	-55.95	294.10	-5.68	-61.63
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)N(C)N=C1	REAL250005008988	0	35	0.0	-39.77	286.25	-0.59	-40.36
CC1=C(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)N(C)N=C1	REAL250005008989	0	38	0.0	-35.83	299.83	0.69	-35.14
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)N(C)N=C1	REAL250005008990	0	38	0.0	-56.41	302.73	-0.43	-56.84
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)N(C)N=C1	REAL250005008991	0	38	0.0	-42.93	309.15	0.25	-42.68
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)N(C)N=C1	REAL250005008992	0	34	0.0	-40.42	283.38	-1.11	-41.53
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)N(C)N=C1	REAL250005008993	0	37	0.0	-62.57	302.30	-0.55	-63.12
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)N(C)N=C1	REAL250005008994	0	33	-1.0	-49.56	294.50	-0.42	-49.98
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)N(C)N=C1	REAL250005008995	0	33	-1.0	-50.14	294.40	-0.40	-50.54
CC1=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])N(C)N=C1	REAL250005008996	0	33	0.0	-63.65	282.71	-2.55	-66.20
CC1=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)N(C)N=C1	REAL250005008997	0	37	0.0	-57.32	302.16	-0.56	-57.88
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)N(C)N=C1	REAL250005008998	0	35	-1.0	-41.92	292.95	-2.25	-44.17
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)N(C)N=C1	REAL250005008998	1	36	0.0	-44.23	294.03	-1.95	-46.18
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)N(C)N=C1	REAL250005008999	0	38	-1.0	-44.65	314.78	-1.62	-46.27
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)N(C)N=C1	REAL250005008999	1	39	0.0	-45.40	316.92	-1.04	-46.44
CC1=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])N(C)N=C1	REAL250005009000	0	36	0.0	-68.41	304.21	-1.76	-70.17
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)N(C)N=C1	REAL250005009001	0	33	-1.0	-44.57	293.87	-6.75	-51.32
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009002	0	32	-1.0	-44.48	276.16	-2.89	-47.37
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009002	1	33	0.0	-43.64	279.25	-2.56	-46.20
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)N(C)N=C1	REAL250005009003	0	33	-1.0	-46.26	289.73	-0.06	-46.32
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)N(C)N=C1	REAL250005009004	0	38	-1.0	-41.39	307.71	-1.39	-42.78
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)N(C)N=C1	REAL250005009005	0	36	-1.0	-43.37	299.20	-1.69	-45.06
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)N(C)N=C1	REAL250005009005	1	37	0.0	-48.04	303.11	-1.48	-49.52
CC1=C(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])N(C)N=C1	REAL250005009006	0	39	0.0	-70.08	325.71	-0.98	-71.06
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)N(C)N=C1	REAL250005009007	0	30	-1.0	-42.76	267.12	-2.75	-45.51
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009008	0	33	0.0	-53.51	282.96	-1.47	-54.98
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)N(C)N=C1	REAL250005009009	0	35	0.0	-37.87	292.70	-0.43	-38.30
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)N(C)N=C1	REAL250005009010	0	36	-1.0	-46.24	301.59	-1.35	-47.59
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)N(C)N=C1	REAL250005009010	1	37	0.0	-44.46	304.20	-0.96	-45.42
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])N(C)N=C1	REAL250005009011	0	33	0.0	-42.36	278.37	-2.48	-44.84
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009012	0	38	-1.0	-42.43	315.22	-1.45	-43.88
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009012	1	39	0.0	-44.27	315.91	-1.24	-45.51
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)N(C)N=C1	REAL250005009013	0	34	0.0	-52.63	282.41	-1.27	-53.90
CC1=C(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])N(C)N=C1	REAL250005009014	0	34	0.0	-63.76	298.63	-5.48	-69.24
CC1=C(S(=O)(=O)[N-]C(=O)CNC(=O)CN)N(C)N=C1	REAL250005009014	1	33	-1.0	-42.64	295.33	-5.88	-48.52
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)N(C)N=C1	REAL250005009015	0	37	0.0	-40.68	314.76	0.40	-40.28
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)N(C)N=C1	REAL250005009016	0	37	0.0	-50.20	314.63	0.10	-50.10
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)N(C)N=C1	REAL250005009017	0	36	0.0	-38.64	300.25	-0.66	-39.30
CC1=C(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)N(C)N=C1	REAL250005009018	0	39	0.0	-50.27	321.81	-0.08	-50.35
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)N(C)N=C1	REAL250005009019	0	34	0.0	-38.55	293.07	-0.45	-39.00
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)N(C)N=C1	REAL250005009020	0	37	0.0	-39.22	302.28	-0.29	-39.51
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009021	0	33	0.0	-40.68	277.27	-1.46	-42.14
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)N(C)N=C1	REAL250005009022	0	35	-1.0	-44.94	290.37	-2.22	-47.16
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)N(C)N=C1	REAL250005009022	1	36	0.0	-43.99	293.42	-1.90	-45.89
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)N(C)N=C1	REAL250005009023	0	34	0.0	-41.33	284.58	-1.18	-42.51
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)N(C)N=C1	REAL250005009024	0	37	0.0	-39.22	302.33	-0.29	-39.51
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)N(C)N=C1	REAL250005009025	0	35	-1.0	-44.29	292.30	-1.95	-46.24
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)N(C)N=C1	REAL250005009025	1	36	0.0	-43.70	294.33	-1.59	-45.29
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009026	0	38	-1.0	-44.05	309.23	-1.26	-45.31
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009026	1	39	0.0	-44.09	313.35	-0.99	-45.08
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)N(C)N=C1	REAL250005009027	0	35	0.0	-66.86	296.03	-0.52	-67.38
CC1=C(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)N(C)N=C1	REAL250005009028	0	37	0.0	-39.29	303.60	-0.28	-39.57
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)N(C)N=C1	REAL250005009029	0	35	0.0	-60.15	294.37	-1.73	-61.88
CC1=C(S(=O)(=O)[N-]C(=O)C2CNCCO2)N(C)N=C1	REAL250005009029	1	34	-1.0	-46.72	291.19	-3.09	-49.81
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009030	0	33	0.0	-40.57	283.08	-1.16	-41.73
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)N(C)N=C1	REAL250005009031	0	34	0.0	-63.60	287.55	-2.11	-65.71
CCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009032	0	35	-1.0	-44.51	297.64	-2.12	-46.63
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009032	1	36	0.0	-44.17	300.73	-1.79	-45.96
CC1=C(S(=O)(=O)[N-]C(=O)C2CSCN2)N(C)N=C1	REAL250005009033	0	31	-1.0	-43.15	282.62	-2.50	-45.65
CC1=C(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)N(C)N=C1	REAL250005009033	1	32	0.0	-39.10	285.35	-1.28	-40.38
COCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009034	0	36	-1.0	-45.48	309.81	-3.83	-49.31
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009034	1	37	0.0	-46.30	312.90	-3.50	-49.80
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009035	0	33	0.0	-40.90	278.28	-1.51	-42.41
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009036	0	38	-1.0	-44.44	319.14	-1.34	-45.78
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009036	1	39	0.0	-44.11	322.23	-1.01	-45.12
CC1=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])N(C)N=C1	REAL250005009037	0	33	0.0	-59.34	278.61	-2.66	-62.00
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)N(C)N=C1	REAL250005009038	0	37	0.0	-51.39	302.49	-0.82	-52.21
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])N(C)N=C1	REAL250005009039	0	33	0.0	-42.37	278.36	-2.48	-44.85
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])N(C)N=C1	REAL250005009040	0	33	0.0	-42.36	278.37	-2.48	-44.84
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)N(C)N=C1	REAL250005009041	0	39	0.0	-41.31	313.47	-1.17	-42.48
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)N(C)N=C1	REAL250005009042	0	32	-1.0	-47.35	289.37	-1.34	-48.69
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)N(C)N=C1	REAL250005009043	0	33	-1.0	-42.89	283.00	-2.30	-45.19
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)N(C)N=C1	REAL250005009043	1	34	0.0	-46.74	284.90	-1.98	-48.72
CC1=C(S(=O)(=O)[N-]C(=O)C2COCCN2)N(C)N=C1	REAL250005009044	0	34	-1.0	-43.36	291.16	-4.02	-47.38
CC1=C(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)N(C)N=C1	REAL250005009044	1	35	0.0	-39.26	293.45	-2.68	-41.94
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)N(C)N=C1	REAL250005009045	0	37	0.0	-42.40	302.75	-0.56	-42.96
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)N(C)N=C1	REAL250005009046	0	34	-1.0	-42.94	290.48	-4.07	-47.01
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)N(C)N=C1	REAL250005009046	1	35	0.0	-39.22	293.45	-2.67	-41.89
CC1=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])N(C)N=C1	REAL250005009047	0	34	0.0	-59.79	295.02	-2.86	-62.65
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])N(C)N=C1	REAL250005009048	0	39	0.0	-60.08	317.17	-1.34	-61.42
CC1=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])N(C)N=C1	REAL250005009049	0	36	0.0	-61.93	300.68	-1.81	-63.74
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])N(C)N=C1	REAL250005009050	0	36	0.0	-57.47	293.28	-2.16	-59.63
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)N(C)N=C1	REAL250005009051	0	34	0.0	-75.57	303.18	-2.18	-77.75
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)N(C)N=C1	REAL250005009051	1	33	-1.0	-47.79	299.72	-2.57	-50.36
CC1=C(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)N(C)N=C1	REAL250005009052	0	38	0.0	-42.36	308.93	-0.36	-42.72
CC1=C(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)N(C)N=C1	REAL250005009053	0	34	0.0	-53.60	289.53	-1.29	-54.89
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009054	0	32	-1.0	-41.06	277.08	-2.82	-43.88
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009054	1	33	0.0	-43.45	278.21	-2.51	-45.96
CC1=C(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)N(C)N=C1	REAL250005009055	0	37	0.0	-40.53	304.14	-0.73	-41.26
COCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009056	0	33	-1.0	-42.60	290.55	-4.57	-47.17
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)N(C)N=C1	REAL250005009057	0	38	0.0	-57.40	314.24	-0.18	-57.58
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)N(C)N=C1	REAL250005009058	0	32	-1.0	-40.58	289.54	-2.44	-43.02
CC1=C(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])N(C)N=C1	REAL250005009059	0	39	0.0	-66.20	307.66	-1.33	-67.53
CC1=C(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)N(C)N=C1	REAL250005009060	0	38	0.0	-62.98	313.38	0.11	-62.87
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)N(C)N=C1	REAL250005009061	0	34	0.0	-52.61	285.97	-1.61	-54.22
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009062	0	34	0.0	-59.25	293.67	-3.13	-62.38
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009063	0	32	0.0	-42.56	288.83	-0.67	-43.23
C#CCNCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009063	1	31	-1.0	-44.60	285.85	-2.04	-46.64
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)N(C)N=C1	REAL250005009064	0	33	-1.0	-42.96	293.66	-1.43	-44.39
CC1=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)N(C)N=C1	REAL250005009065	0	33	-1.0	-53.83	296.86	-1.95	-55.78
CC1=C(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)N(C)N=C1	REAL250005009066	0	39	0.0	-39.98	322.37	0.28	-39.70
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CCC1	REAL250005009067	0	37	0.0	-44.23	300.89	-0.33	-44.56
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009068	0	36	0.0	-39.14	299.97	-0.67	-39.81
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009069	0	39	0.0	-38.87	321.46	0.09	-38.78
CC1=C(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)N(C)N=C1	REAL250005009070	0	37	0.0	-37.08	309.95	0.06	-37.02
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)N(C)N=C1	REAL250005009071	0	37	0.0	-61.75	303.69	-0.51	-62.26
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)N(C)N=C1	REAL250005009072	0	35	0.0	-60.10	294.38	-1.73	-61.83
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)N(C)N=C1	REAL250005009072	1	34	-1.0	-46.71	291.18	-3.09	-49.80
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)N(C)N=C1	REAL250005009073	0	32	-1.0	-51.66	289.39	-1.40	-53.06
CC1=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)N(C)N=C1	REAL250005009074	0	37	0.0	-43.53	302.16	-1.32	-44.85
CC1=C(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)N(C)N=C1	REAL250005009075	0	36	-1.0	-44.46	309.20	-1.38	-45.84
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)N(C)N=C1	REAL250005009075	1	37	0.0	-44.08	310.67	-1.01	-45.09
CC1=C(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)N(C)N=C1	REAL250005009076	0	31	-1.0	-50.24	285.14	-3.29	-53.53
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)N(C)N=C1	REAL250005009077	0	35	0.0	-60.35	294.38	-1.73	-62.08
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)N(C)N=C1	REAL250005009077	1	34	-1.0	-46.82	291.17	-3.09	-49.91
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)N(C)N=C1	REAL250005009078	0	36	-1.0	-41.82	304.41	-1.59	-43.41
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)N(C)N=C1	REAL250005009078	1	37	0.0	-44.76	307.11	-1.22	-45.98
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009079	0	36	0.0	-54.26	300.35	-0.78	-55.04
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009080	0	36	0.0	-40.53	297.09	-0.79	-41.32
CC1=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)N(C)N=C1	REAL250005009081	0	34	0.0	-62.34	286.94	-2.16	-64.50
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])N(C)N=C1	REAL250005009082	0	36	0.0	-60.34	294.90	-2.03	-62.37
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)N(C)N=C1	REAL250005009083	0	32	-1.0	-53.46	290.29	-2.30	-55.76
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009084	0	39	0.0	-63.30	325.95	0.12	-63.18
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)N(C)N=C1	REAL250005009085	0	31	-1.0	-42.53	282.81	-2.65	-45.18
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)N(C)N=C1	REAL250005009085	1	32	0.0	-40.05	285.18	-1.28	-41.33
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)N(C)N=C1	REAL250005009086	0	37	0.0	-41.48	304.89	-0.60	-42.08
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)N(C)N=C1	REAL250005009087	0	33	-1.0	-45.66	290.37	-6.69	-52.35
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])N(C)N=C1	REAL250005009088	0	35	0.0	-39.48	290.46	-3.91	-43.39
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009089	0	37	0.0	-40.28	311.27	-3.35	-43.63
CC1=C(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)N(C)N=C1	REAL250005009090	0	38	0.0	-55.67	311.05	0.20	-55.47
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)N(C)N=C1	REAL250005009091	0	33	-1.0	-44.80	282.59	-1.90	-46.70
CC1=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)N(C)N=C1	REAL250005009091	1	34	0.0	-46.60	286.78	-1.84	-48.44
CC1=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])N(C)N=C1	REAL250005009092	0	36	0.0	-65.20	299.89	-2.03	-67.23
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009093	0	33	0.0	-40.93	278.29	-1.51	-42.44
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C(C)C=NN2C)CC1	REAL250005009094	0	34	0.0	-45.27	289.02	-0.56	-45.83
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009095	0	38	-1.0	-44.37	319.16	-1.34	-45.71
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009095	1	39	0.0	-43.93	321.21	-0.97	-44.90
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)N(C)N=C1	REAL250005009096	0	32	-1.0	-45.63	289.76	-1.32	-46.95
CC1=C(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)N(C)N=C1	REAL250005009097	0	36	-1.0	-44.59	299.38	-1.22	-45.81
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)N(C)N=C1	REAL250005009098	0	37	0.0	-64.75	303.98	-1.55	-66.30
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)N(C)N=C1	REAL250005009099	0	32	0.0	-61.99	278.44	-1.42	-63.41
CC1=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)N(C)N=C1	REAL250005009100	0	35	0.0	-60.82	293.64	-0.50	-61.32
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009101	0	33	-1.0	-44.08	290.40	-2.37	-46.45
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009101	1	34	0.0	-41.46	293.54	-2.04	-43.50
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)N(C)N=C1	REAL250005009102	0	33	-1.0	-47.17	283.39	-5.87	-53.04
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)N(C)N=C1	REAL250005009103	0	33	-1.0	-47.17	283.39	-5.87	-53.04
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)N(C)N=C1	REAL250005009104	0	37	0.0	-57.16	302.17	-0.56	-57.72
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)N(C)N=C1	REAL250005009105	0	34	0.0	-51.57	299.58	-2.23	-53.80
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)N(C)N=C1	REAL250005009105	1	33	-1.0	-48.94	295.08	-2.59	-51.53
CC1=C(S(=O)(=O)[N-]C(=O)CSCC[NH3+])N(C)N=C1	REAL250005009106	0	34	0.0	-71.20	305.74	-1.97	-73.17
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)N(C)N=C1	REAL250005009107	0	37	0.0	-40.53	304.14	-0.73	-41.26
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)N(C)N=C1	REAL250005009108	0	37	0.0	-40.68	308.30	-0.94	-41.62
CC1=C(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)N(C)N=C1	REAL250005009109	0	34	0.0	-49.33	297.95	-2.29	-51.62
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)N(C)N=C1	REAL250005009110	0	38	-1.0	-46.15	306.58	-1.73	-47.88
CC1=C(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)N(C)N=C1	REAL250005009110	1	39	0.0	-44.34	308.62	-1.39	-45.73
CC1=C(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])N(C)N=C1	REAL250005009111	0	37	0.0	-64.33	315.97	-3.15	-67.48
CC1=C(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)N(C)N=C1	REAL250005009112	0	38	0.0	-41.85	312.19	0.30	-41.55
CC1=C(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)N(C)N=C1	REAL250005009113	0	33	-1.0	-49.74	297.64	-2.40	-52.14
CC1=C(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])N(C)N=C1	REAL250005009114	0	37	0.0	-63.22	311.65	-1.33	-64.55
CC1=C(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)N(C)N=C1	REAL250005009115	0	37	0.0	-66.76	308.34	-1.42	-68.18
CC1=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)N(C)N=C1	REAL250005009116	0	37	0.0	-52.37	302.98	-1.56	-53.93
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009117	0	39	0.0	-61.03	319.14	-1.00	-62.03
CC1=C(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)N(C)N=C1	REAL250005009118	0	37	0.0	-60.81	309.62	-1.10	-61.91
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009119	0	36	0.0	-51.26	304.64	-0.62	-51.88
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009120	0	36	-1.0	-43.89	308.59	-3.66	-47.55
CC1=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)N(C)N=C1	REAL250005009121	0	34	-1.0	-43.05	291.47	-1.79	-44.84
CC1=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)N(C)N=C1	REAL250005009121	1	35	0.0	-46.55	295.05	-1.54	-48.09
CC1=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])N(C)N=C1	REAL250005009122	0	33	0.0	-63.96	289.18	-2.51	-66.47
CC1=C(S(=O)(=O)[N-]C(=O)C2=NN(C)C=C2N)N(C)N=C1	REAL250005009123	0	33	-1.0	-53.53	295.70	-2.57	-56.10
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009124	0	37	0.0	-50.98	317.44	-0.06	-51.04
CC1=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)N(C)N=C1	REAL250005009125	0	30	-1.0	-46.74	270.21	-2.23	-48.97
CC1=C(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)N(C)N=C1	REAL250005009126	0	32	-1.0	-48.98	294.19	-3.34	-52.32
CC1=C(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)N(C)N=C1	REAL250005009126	1	33	0.0	-80.01	297.65	-2.94	-82.95
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])N(C)N=C1	REAL250005009127	0	37	0.0	-56.63	303.28	-1.59	-58.22
CC1=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)N(C)N=C1	REAL250005009128	0	35	0.0	-65.49	300.89	-1.46	-66.95
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)N(C)N=C1	REAL250005009129	0	30	-1.0	-46.47	269.19	-2.18	-48.65
CC1=C(S(=O)(=O)[N-]C(=O)CCCON)N(C)N=C1	REAL250005009130	0	33	-1.0	-45.52	292.45	-2.51	-48.03
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)N(C)N=C1	REAL250005009131	0	34	0.0	-65.70	301.93	-4.05	-69.75
CC1=C(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)N(C)N=C1	REAL250005009131	1	34	0.0	-82.06	301.83	-4.04	-86.10
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)N(C)N=C1	REAL250005009131	1	33	-1.0	-42.70	297.42	-4.41	-47.11
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009132	0	33	-1.0	-40.52	290.05	-4.59	-45.11
CC1=C(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)N(C)N=C1	REAL250005009133	0	39	0.0	-41.31	313.48	-1.17	-42.48
CC1=C(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)N(C)N=C1	REAL250005009134	0	39	0.0	-41.31	313.47	-1.17	-42.48
CC1=C(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)N(C)N=C1	REAL250005009135	0	38	0.0	-44.01	315.80	-0.44	-44.45
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)N(C)N=C1	REAL250005009136	0	33	-1.0	-47.03	286.36	-1.49	-48.52
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)N(C)N=C1	REAL250005009137	0	38	0.0	-62.26	312.82	-0.02	-62.28
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009138	0	36	0.0	-41.44	296.82	-1.68	-43.12
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009139	0	36	0.0	-41.41	296.82	-1.68	-43.09
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])N(C)N=C1	REAL250005009140	0	37	0.0	-49.76	304.30	-1.58	-51.34
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)N(C)N=C1	REAL250005009141	0	29	-1.0	-40.02	262.39	-3.51	-43.53
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009142	0	36	-1.0	-42.64	312.41	-3.60	-46.24
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009143	0	35	-1.0	-44.22	296.62	-2.08	-46.30
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)C=NN1C	REAL250005009143	1	36	0.0	-43.89	299.71	-1.75	-45.64
CC1=C(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])N(C)N=C1	REAL250005009144	0	36	0.0	-58.39	305.05	-2.00	-60.39
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)N(C)N=C1	REAL250005009145	0	37	0.0	-44.80	303.65	-1.23	-46.03
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])N(C)N=C1	REAL250005009146	0	31	0.0	-60.82	271.58	-2.57	-63.39
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)N(C)N=C1	REAL250005009147	0	38	0.0	-55.96	310.25	-1.20	-57.16
CC1=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)N(C)N=C1	REAL250005009148	0	38	0.0	-67.99	309.34	-0.18	-68.17
CC1=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)N(C)N=C1	REAL250005009149	0	38	0.0	-65.98	308.47	0.14	-65.84
CC1=C(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)N(C)N=C1	REAL250005009150	0	37	0.0	-63.62	306.78	-1.60	-65.22
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)N(C)N=C1	REAL250005009151	0	38	0.0	-66.52	316.59	-0.69	-67.21
CC1=C(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)N(C)N=C1	REAL250005009152	0	38	0.0	-47.93	309.47	-0.19	-48.12
CC1=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)N(C)N=C1	REAL250005009153	0	38	0.0	-53.49	314.14	-0.14	-53.63
CC1=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)N(C)N=C1	REAL250005009154	0	35	0.0	-72.38	298.60	-1.40	-73.78
CC1=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)N(C)N=C1	REAL250005009155	0	35	0.0	-56.38	293.80	-0.71	-57.09
CC1=C(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)N(C)N=C1	REAL250005009156	0	38	0.0	-39.87	306.08	-0.05	-39.92
CC1=C(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)N(C)N=C1	REAL250005009157	0	37	0.0	-54.45	304.73	-0.65	-55.10
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009158	0	31	0.0	-72.37	281.64	-0.18	-72.55
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009159	0	27	-1.0	-56.10	256.10	-1.26	-57.36
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009159	1	28	0.0	-51.89	259.32	-0.94	-52.83
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009160	0	30	-1.0	-53.53	277.05	-0.50	-54.03
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009160	1	31	0.0	-50.08	278.17	-0.19	-50.27
NOCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009161	0	25	-1.0	-58.50	248.92	-0.57	-59.07
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009162	0	28	0.0	-49.45	260.33	0.35	-49.10
NC1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2[N+](=O)[O-])CC1	REAL250005009163	0	28	-1.0	-54.53	266.04	-0.40	-54.93
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009164	0	31	0.0	-61.54	281.88	0.90	-60.64
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009165	0	31	0.0	-48.49	277.29	-0.12	-48.61
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009166	0	27	-1.0	-56.10	256.12	-1.26	-57.36
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009166	1	28	0.0	-52.90	259.73	-1.00	-53.90
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009167	0	31	0.0	-48.18	277.24	0.85	-47.33
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009168	0	27	-1.0	-56.88	256.42	-1.33	-58.21
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009168	1	28	0.0	-51.58	259.72	-1.00	-52.58
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009169	0	31	0.0	-47.76	282.01	1.20	-46.56
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009170	0	31	0.0	-48.35	277.20	0.85	-47.50
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009171	0	31	0.0	-67.50	277.53	-0.29	-67.79
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009172	0	31	0.0	-48.48	277.29	-0.12	-48.60
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009173	0	31	0.0	-48.47	277.30	-0.12	-48.59
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009174	0	30	-1.0	-53.40	277.04	-0.50	-53.90
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009174	1	31	0.0	-51.62	278.17	-0.20	-51.82
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009175	0	30	0.0	-49.63	287.76	1.70	-47.93
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009175	1	29	-1.0	-56.80	284.78	0.32	-56.48
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009176	0	31	0.0	-48.30	277.22	0.85	-47.45
O=C([N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-])C1=CC[NH2+]C1	REAL250005009177	0	30	0.0	-70.01	277.35	0.94	-69.07
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009178	0	28	-1.0	-59.72	269.15	0.14	-59.58
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009179	0	28	-1.0	-57.90	269.84	0.12	-57.78
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009180	0	27	-1.0	-53.04	262.37	-1.19	-54.23
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1[N+](=O)[O-]	REAL250005009181	0	29	0.0	-68.33	270.48	-0.23	-68.56
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009182	0	46	-1.0	-45.87	348.59	1.13	-44.74
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009182	1	47	0.0	-43.75	349.92	1.41	-42.34
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009183	0	46	-1.0	-45.86	348.56	1.11	-44.75
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009183	1	47	0.0	-43.66	349.64	1.40	-42.26
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009184	0	47	0.0	-41.48	350.08	1.74	-39.74
CC(CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1)C(C)(C)C	REAL250005009185	0	45	0.0	-39.29	335.34	2.39	-36.90
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009186	0	47	0.0	-41.28	350.08	1.74	-39.54
CC(CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2)C(C)(C)C	REAL250005009187	0	43	0.0	-48.84	325.66	1.85	-46.99
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009188	0	44	-1.0	-45.57	344.18	1.17	-44.40
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009188	1	45	0.0	-44.92	345.30	1.47	-43.45
CC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C)C(C)(C)C	REAL250005009189	0	45	0.0	-56.02	331.30	1.92	-54.10
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009190	0	44	0.0	-67.82	328.16	0.76	-67.06
CC(CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1)C(C)(C)C	REAL250005009191	0	42	0.0	-48.06	322.61	0.63	-47.43
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009192	0	44	0.0	-60.50	326.50	0.64	-59.86
CC(CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1)C(C)(C)C	REAL250005009193	0	43	0.0	-79.74	330.29	1.19	-78.55
CC(CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C)C(C)(C)C	REAL250005009194	0	45	0.0	-45.13	337.15	1.63	-43.50
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)C1	REAL250005009195	0	45	0.0	-59.62	340.35	2.34	-57.28
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009196	0	45	0.0	-56.86	339.27	0.07	-56.79
CC(CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1)C(C)(C)C	REAL250005009197	0	45	0.0	-58.82	341.25	1.34	-57.48
CC(CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1)C(C)(C)C	REAL250005009198	0	45	0.0	-70.94	340.52	1.34	-69.60
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+])C(C)(C)C	REAL250005009199	0	45	0.0	-39.46	331.15	1.36	-38.10
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+])C(C)(C)C	REAL250005009200	0	42	0.0	-56.65	319.37	0.73	-55.92
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21)C(C)(C)C	REAL250005009201	0	43	0.0	-43.58	321.14	1.96	-41.62
CC(CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+])C(C)(C)C	REAL250005009202	0	43	0.0	-46.49	322.25	0.49	-46.00
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2)C(C)(C)C	REAL250005009203	0	43	0.0	-42.53	320.07	2.10	-40.43
CC(CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1)C(C)(C)C	REAL250005009204	0	42	0.0	-41.08	315.85	1.58	-39.50
CC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1)C(C)(C)C	REAL250005009205	0	45	0.0	-65.65	334.07	2.15	-63.50
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1)C(C)(C)C	REAL250005009206	0	41	-1.0	-55.06	326.27	2.28	-52.78
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1)C(C)(C)C	REAL250005009207	0	41	-1.0	-55.74	326.14	2.29	-53.45
CC(CS(=O)(=O)[N-]C(=O)CCC[NH3+])C(C)(C)C	REAL250005009208	0	41	0.0	-65.78	314.48	0.14	-65.64
CC(CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1)C(C)(C)C	REAL250005009209	0	45	0.0	-60.89	333.93	2.11	-58.78
CC(N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009210	0	37	-1.0	-45.23	289.23	-0.99	-46.22
CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009210	1	38	0.0	-45.11	292.15	-0.60	-45.71
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009211	0	43	-1.0	-49.51	322.75	0.42	-49.09
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009211	1	44	0.0	-44.56	326.21	0.75	-43.81
CC(C)CC(N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009212	0	46	-1.0	-48.47	345.38	1.34	-47.13
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009212	1	47	0.0	-45.07	348.68	1.66	-43.41
CC(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])C(C)(C)C	REAL250005009213	0	44	0.0	-71.42	335.97	0.93	-70.49
CC(CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O)C(C)(C)C	REAL250005009214	0	41	-1.0	-48.48	325.64	-4.05	-52.53
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009215	0	40	-1.0	-45.38	309.86	-0.17	-45.55
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009215	1	41	0.0	-43.82	310.99	0.14	-43.68
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N)C(C)(C)C	REAL250005009216	0	41	-1.0	-50.79	321.55	2.58	-48.21
CC(CS(=O)(=O)[N-]C(=O)CON)C(C)(C)C	REAL250005009217	0	35	-1.0	-50.28	281.77	-0.36	-50.64
C[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009218	0	38	0.0	-42.38	293.17	0.68	-41.70
CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)C(C)(C)C	REAL250005009219	0	46	-1.0	-49.30	338.53	1.24	-48.06
CC(CS(=O)(=O)[N-]C(=O)C1(N)CCCC1)C(C)(C)C	REAL250005009220	0	44	-1.0	-51.44	330.87	1.02	-50.42
CC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1)C(C)(C)C	REAL250005009220	1	45	0.0	-51.60	334.89	1.22	-50.38
CC(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])C(C)(C)C	REAL250005009221	0	47	0.0	-73.44	357.48	1.72	-71.72
CC(CS(=O)(=O)[N-]C(=O)C1(N)CC1)C(C)(C)C	REAL250005009222	0	38	-1.0	-48.96	298.48	-0.07	-49.03
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009223	0	41	0.0	-55.13	314.72	1.23	-53.90
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1)C(C)(C)C	REAL250005009224	0	43	0.0	-41.99	325.16	2.21	-39.78
CC(CS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1)C(C)(C)C	REAL250005009225	0	44	-1.0	-47.76	334.65	1.41	-46.35
CC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1)C(C)(C)C	REAL250005009225	1	45	0.0	-49.47	335.55	1.70	-47.77
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009226	0	41	0.0	-42.01	310.14	0.18	-41.83
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009227	0	46	-1.0	-47.27	346.75	1.20	-46.07
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009227	1	47	0.0	-47.97	347.67	1.47	-46.50
CC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1)C(C)(C)C	REAL250005009228	0	42	0.0	-54.39	315.23	1.36	-53.03
CC(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])C(C)(C)C	REAL250005009229	0	42	0.0	-65.65	330.39	-2.79	-68.44
CC(CS(=O)(=O)[N-]C(=O)CNC(=O)CN)C(C)(C)C	REAL250005009229	1	41	-1.0	-46.18	327.09	-3.19	-49.37
CC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1)C(C)(C)C	REAL250005009230	0	45	0.0	-40.92	346.52	3.08	-37.84
CC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1)C(C)(C)C	REAL250005009231	0	45	0.0	-51.70	346.39	2.80	-48.90
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009232	0	44	0.0	-39.07	332.02	2.04	-37.03
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009233	0	47	0.0	-51.84	353.57	2.61	-49.23
CC(CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1)C(C)(C)C	REAL250005009234	0	42	0.0	-38.96	324.83	2.24	-36.72
CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)N)C(C)(C)C	REAL250005009235	0	37	-1.0	-45.22	289.23	-0.99	-46.21
CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C(C)(C)C	REAL250005009235	1	38	0.0	-45.15	292.16	-0.60	-45.75
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1)C(C)(C)C	REAL250005009236	0	45	0.0	-39.68	334.04	2.42	-37.26
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009237	0	41	0.0	-41.31	310.05	1.21	-40.10
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009238	0	43	-1.0	-49.61	323.13	0.44	-49.17
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009238	1	44	0.0	-44.36	326.21	0.75	-43.61
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1)C(C)(C)C	REAL250005009239	0	42	0.0	-41.24	315.16	1.57	-39.67
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1)C(C)(C)C	REAL250005009240	0	45	0.0	-39.62	334.05	2.42	-37.20
CC(CS(=O)(=O)[N-]C(=O)[C@H](C)N)C(C)(C)C	REAL250005009241	0	37	-1.0	-45.21	289.23	-0.99	-46.20
CC(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C(C)(C)C	REAL250005009241	1	38	0.0	-45.15	292.17	-0.60	-45.75
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009242	0	43	-1.0	-45.45	326.01	0.77	-44.68
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009242	1	44	0.0	-44.40	325.80	0.73	-43.67
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009243	0	46	-1.0	-45.63	344.05	1.43	-44.20
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009243	1	47	0.0	-44.05	345.12	1.72	-42.33
CC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21)C(C)(C)C	REAL250005009244	0	43	0.0	-70.32	327.77	2.17	-68.15
CC(CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1)C(C)(C)C	REAL250005009245	0	45	0.0	-38.93	335.59	2.46	-36.47
CC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1)C(C)(C)C	REAL250005009246	0	43	0.0	-63.93	326.13	0.84	-63.09
CC(CS(=O)(=O)[N-]C(=O)C1CNCCO1)C(C)(C)C	REAL250005009246	1	42	-1.0	-51.85	322.96	-0.52	-52.37
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009247	0	41	0.0	-40.95	314.85	1.53	-39.42
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1)C(C)(C)C	REAL250005009248	0	42	0.0	-65.69	319.29	0.56	-65.13
CCCC(N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009249	0	43	-1.0	-48.99	329.40	0.57	-48.42
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009249	1	44	0.0	-44.29	332.50	0.90	-43.39
CC(CS(=O)(=O)[N-]C(=O)C1CSCN1)C(C)(C)C	REAL250005009250	0	39	-1.0	-43.82	313.65	-0.01	-43.83
CC(CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1)C(C)(C)C	REAL250005009250	1	40	0.0	-40.31	316.93	1.39	-38.92
COCCC(N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009251	0	44	-1.0	-49.92	341.58	-1.13	-51.05
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009251	1	45	0.0	-46.37	344.66	-0.80	-47.17
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009252	0	41	0.0	-41.34	310.04	1.20	-40.14
CCCCC(N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009253	0	46	-1.0	-45.59	352.86	1.39	-44.20
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009253	1	47	0.0	-44.12	353.99	1.68	-42.44
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009254	0	41	0.0	-60.91	310.36	0.05	-60.86
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1)C(C)(C)C	REAL250005009255	0	45	0.0	-55.57	334.60	1.87	-53.70
CC(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C(C)(C)C	REAL250005009256	0	41	0.0	-42.17	310.14	0.18	-41.99
CC(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C(C)(C)C	REAL250005009257	0	41	0.0	-41.99	310.13	0.18	-41.81
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009258	0	47	0.0	-39.90	342.32	1.60	-38.30
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1)C(C)(C)C	REAL250005009259	0	40	-1.0	-52.27	321.13	1.37	-50.90
CC(CS(=O)(=O)[N-]C(=O)C1(N)CCC1)C(C)(C)C	REAL250005009260	0	41	-1.0	-47.63	314.76	0.40	-47.23
CC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1)C(C)(C)C	REAL250005009260	1	42	0.0	-50.86	316.71	0.68	-50.18
CC(CS(=O)(=O)[N-]C(=O)C1COCCN1)C(C)(C)C	REAL250005009261	0	42	-1.0	-47.70	322.93	-1.31	-49.01
CC(CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1)C(C)(C)C	REAL250005009262	0	45	0.0	-46.64	334.07	2.32	-44.32
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1)C(C)(C)C	REAL250005009263	0	42	-1.0	-47.13	322.23	-1.37	-48.50
CC(CS(=O)(=O)[N-]C(=O)COCC[NH3+])C(C)(C)C	REAL250005009264	0	42	0.0	-62.04	326.79	-0.29	-62.33
CC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])C(C)(C)C	REAL250005009265	0	47	0.0	-62.56	348.57	1.11	-61.45
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009266	0	44	0.0	-64.52	332.45	0.88	-63.64
CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C(C)(C)C	REAL250005009267	0	44	0.0	-39.56	325.42	0.76	-38.80
CC(CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1)C(C)(C)C	REAL250005009268	0	42	0.0	-54.89	321.34	1.38	-53.51
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009269	0	40	-1.0	-48.87	307.91	-0.19	-49.06
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009269	1	41	0.0	-43.83	310.99	0.14	-43.69
CC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1)C(C)(C)C	REAL250005009270	0	45	0.0	-40.25	335.88	1.93	-38.32
COCC(N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009271	0	41	-1.0	-44.69	322.84	-1.94	-46.63
CC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])C(C)(C)C	REAL250005009272	0	47	0.0	-68.49	339.43	1.28	-67.21
CC(CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1)C(C)(C)C	REAL250005009273	0	42	0.0	-54.25	317.73	1.08	-53.17
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009274	0	42	0.0	-63.03	325.31	-0.57	-63.60
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009275	0	40	0.0	-42.99	320.60	2.02	-40.97
C#CCNCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009275	1	39	-1.0	-49.09	317.62	0.65	-48.44
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009276	0	47	0.0	-40.32	354.14	2.96	-37.36
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CCC1	REAL250005009277	0	45	0.0	-48.19	332.60	2.40	-45.79
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009278	0	44	0.0	-39.76	331.73	2.03	-37.73
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009279	0	47	0.0	-39.36	353.25	2.80	-36.56
CC(CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1)C(C)(C)C	REAL250005009280	0	45	0.0	-37.71	341.71	2.76	-34.95
CC(CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1)C(C)(C)C	REAL250005009281	0	45	0.0	-64.25	335.49	2.15	-62.10
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1)C(C)(C)C	REAL250005009282	0	43	0.0	-64.15	326.12	0.85	-63.30
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1)C(C)(C)C	REAL250005009282	1	42	-1.0	-51.85	322.95	-0.51	-52.36
CC(CS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1)C(C)(C)C	REAL250005009283	0	40	-1.0	-56.75	322.17	1.26	-55.49
CC(CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1)C(C)(C)C	REAL250005009284	0	45	0.0	-42.82	333.73	1.23	-41.59
CC(CS(=O)(=O)[N-]C(=O)C(N)CC1CC1)C(C)(C)C	REAL250005009285	0	44	-1.0	-49.02	340.97	1.32	-47.70
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1)C(C)(C)C	REAL250005009285	1	45	0.0	-43.88	342.43	1.69	-42.19
CC(CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1)C(C)(C)C	REAL250005009286	0	43	0.0	-63.91	326.14	0.85	-63.06
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1)C(C)(C)C	REAL250005009286	1	42	-1.0	-51.94	322.95	-0.51	-52.45
CC(CS(=O)(=O)[N-]C(=O)C(N)C1CCC1)C(C)(C)C	REAL250005009287	0	44	-1.0	-46.27	336.15	1.12	-45.15
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1)C(C)(C)C	REAL250005009287	1	45	0.0	-45.01	338.89	1.49	-43.52
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009288	0	44	0.0	-55.98	332.12	1.91	-54.07
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009289	0	44	0.0	-40.33	327.68	1.97	-38.36
CC(CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1)C(C)(C)C	REAL250005009290	0	42	0.0	-65.87	319.35	0.56	-65.31
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C(C)(C)C	REAL250005009291	0	44	0.0	-62.01	326.66	0.66	-61.35
CC(CS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1)C(C)(C)C	REAL250005009292	0	40	-1.0	-58.29	322.03	0.40	-57.89
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009293	0	47	0.0	-66.30	357.72	2.82	-63.48
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1)C(C)(C)C	REAL250005009294	0	39	-1.0	-46.84	314.57	0.04	-46.80
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1)C(C)(C)C	REAL250005009294	1	40	0.0	-40.30	316.93	1.39	-38.91
CC(CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C)C(C)(C)C	REAL250005009295	0	45	0.0	-43.08	330.98	2.20	-40.88
CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)C(C)(C)C	REAL250005009296	0	41	-1.0	-50.30	323.16	-4.03	-54.33
CC(CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+])C(C)(C)C	REAL250005009297	0	43	0.0	-38.92	322.24	-1.25	-40.17
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009298	0	45	0.0	-40.03	343.03	-0.70	-40.73
CC(CS(=O)(=O)[N-]C(=O)C(N)C1CC1)C(C)(C)C	REAL250005009299	0	41	-1.0	-49.54	315.37	0.75	-48.79
CC(CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1)C(C)(C)C	REAL250005009299	1	42	0.0	-44.04	321.69	1.03	-43.01
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009300	0	44	0.0	-67.53	331.65	0.66	-66.87
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009301	0	41	0.0	-41.31	310.06	1.20	-40.11
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C)CC1	REAL250005009302	0	42	0.0	-49.13	322.96	1.69	-47.44
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009303	0	46	-1.0	-45.62	352.85	1.39	-44.23
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009303	1	47	0.0	-44.29	353.99	1.69	-42.60
CC(CS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1)C(C)(C)C	REAL250005009304	0	40	-1.0	-50.87	321.51	1.39	-49.48
CC(CS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1)C(C)(C)C	REAL250005009305	0	44	-1.0	-46.43	338.26	0.86	-45.57
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1)C(C)(C)C	REAL250005009306	0	45	0.0	-68.69	336.45	1.17	-67.52
CC(CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1)C(C)(C)C	REAL250005009307	0	40	0.0	-66.04	310.18	1.29	-64.75
CC(CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1)C(C)(C)C	REAL250005009308	0	43	0.0	-65.58	325.38	2.18	-63.40
C=CCC(N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009309	0	41	-1.0	-48.76	321.16	0.33	-48.43
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009309	1	42	0.0	-41.60	325.30	0.66	-40.94
CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C(C)(C)C	REAL250005009310	0	41	-1.0	-47.54	317.10	-3.12	-50.66
CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C(C)(C)C	REAL250005009311	0	41	-1.0	-47.54	317.10	-3.12	-50.66
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1)C(C)(C)C	REAL250005009312	0	45	0.0	-57.42	334.08	2.09	-55.33
CC(CS(=O)(=O)[N-]C(=O)CSCC[NH3+])C(C)(C)C	REAL250005009313	0	42	0.0	-74.44	337.51	0.73	-73.71
CC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1)C(C)(C)C	REAL250005009314	0	45	0.0	-40.01	335.88	1.93	-38.08
CC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1)C(C)(C)C	REAL250005009315	0	45	0.0	-40.30	336.38	1.91	-38.39
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009316	0	46	-1.0	-47.35	339.50	1.02	-46.33
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009316	1	47	0.0	-48.08	340.39	1.29	-46.79
CC(CS(=O)(=O)[N-]C(=O)CCOCC[NH3+])C(C)(C)C	REAL250005009317	0	45	0.0	-67.23	347.73	-0.47	-67.70
CC(CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])C(C)(C)C	REAL250005009318	0	45	0.0	-66.87	343.41	1.36	-65.51
CC(CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1)C(C)(C)C	REAL250005009319	0	45	0.0	-69.45	340.12	1.27	-68.18
CC(CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1)C(C)(C)C	REAL250005009320	0	45	0.0	-52.81	335.30	1.09	-51.72
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009321	0	47	0.0	-63.52	350.90	1.69	-61.83
CC(CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1)C(C)(C)C	REAL250005009322	0	45	0.0	-63.87	341.39	1.59	-62.28
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009323	0	44	0.0	-52.75	336.41	2.08	-50.67
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009324	0	44	-1.0	-48.14	340.33	-0.97	-49.11
CC(CS(=O)(=O)[N-]C(=O)C1(N)CC=CC1)C(C)(C)C	REAL250005009325	0	42	-1.0	-47.95	323.51	0.89	-47.06
CC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1)C(C)(C)C	REAL250005009325	1	43	0.0	-49.96	326.94	1.14	-48.82
CC(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C(C)(C)C	REAL250005009326	0	41	0.0	-66.47	320.95	0.19	-66.28
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009327	0	45	0.0	-52.28	349.20	2.64	-49.64
CC(CS(=O)(=O)[N-]C(=O)[C@H](C)ON)C(C)(C)C	REAL250005009328	0	38	-1.0	-50.29	302.67	0.34	-49.95
CC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+])C(C)(C)C	REAL250005009329	0	45	0.0	-60.55	336.83	1.06	-59.49
CC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2)C(C)(C)C	REAL250005009330	0	43	0.0	-67.60	331.59	1.28	-66.32
CC(CS(=O)(=O)[N-]C(=O)[C@@H](C)ON)C(C)(C)C	REAL250005009331	0	38	-1.0	-50.25	302.67	0.34	-49.91
CC(CS(=O)(=O)[N-]C(=O)CCCON)C(C)(C)C	REAL250005009332	0	41	-1.0	-50.16	324.21	0.19	-49.97
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009333	0	41	-1.0	-46.90	322.32	-1.87	-48.77
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009334	0	47	0.0	-39.69	342.33	1.60	-38.09
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009335	0	47	0.0	-39.93	342.74	1.58	-38.35
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)ON)C(C)(C)C	REAL250005009336	0	41	-1.0	-52.34	318.12	1.09	-51.25
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009337	0	44	0.0	-41.35	328.58	0.98	-40.37
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009338	0	44	0.0	-41.14	328.58	0.98	-40.16
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+])C(C)(C)C	REAL250005009339	0	45	0.0	-50.52	336.23	1.10	-49.42
CC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CF)C(C)(C)C	REAL250005009340	0	37	-1.0	-42.25	295.71	-0.85	-43.10
CCOCC(N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009341	0	44	-1.0	-44.99	344.69	-0.97	-45.96
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009342	0	43	-1.0	-45.63	331.36	0.61	-45.02
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009342	1	44	0.0	-44.34	332.49	0.90	-43.44
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)CC(C)C(C)(C)C	REAL250005009343	0	44	0.0	-67.47	332.58	0.76	-66.71
CC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C)C(C)(C)C	REAL250005009344	0	45	0.0	-48.33	336.30	1.59	-46.74
CC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+])C(C)(C)C	REAL250005009345	0	39	0.0	-62.73	303.33	0.11	-62.62
CC(CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1)C(C)(C)C	REAL250005009346	0	45	0.0	-67.41	337.91	1.07	-66.34
CC(CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2)C(C)(C)C	REAL250005009347	0	43	0.0	-76.16	330.34	1.31	-74.85
CC(CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1)C(C)(C)C	REAL250005009348	0	43	0.0	-57.82	325.56	1.99	-55.83
CC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1)C(C)(C)C	REAL250005009349	0	45	0.0	-57.90	336.54	2.07	-55.83
COC1=NC=C(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)C=N1	REAL250005009350	0	34	0.0	-43.69	299.10	-4.70	-48.39
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])C=N1	REAL250005009351	0	35	0.0	-63.39	301.62	-5.72	-69.11
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)C=N1	REAL250005009352	0	33	0.0	-46.11	296.05	-5.85	-51.96
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])C=N1	REAL250005009353	0	35	0.0	-57.11	299.96	-5.86	-62.97
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)C=N1	REAL250005009354	0	34	0.0	-72.37	303.73	-5.35	-77.72
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])C=N1	REAL250005009355	0	33	0.0	-53.85	292.81	-5.73	-59.58
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)C=N1	REAL250005009356	0	34	0.0	-40.68	298.06	-4.20	-44.88
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)C=N1	REAL250005009357	0	34	0.0	-39.08	293.15	-4.56	-43.64
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)C=N1	REAL250005009358	0	33	0.0	-38.96	289.29	-4.94	-43.90
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCC[NH3+])C=N1	REAL250005009359	0	32	0.0	-61.60	287.94	-6.37	-67.97
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)N)C=N1	REAL250005009360	0	28	-1.0	-38.70	262.69	-7.51	-46.21
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C=N1	REAL250005009360	1	29	0.0	-43.87	266.01	-7.19	-51.06
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(N)C(C)C)C=N1	REAL250005009361	0	34	-1.0	-42.45	296.22	-6.10	-48.55
COC1=NC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)C=N1	REAL250005009361	1	35	0.0	-42.50	300.57	-5.44	-47.94
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCCC[NH3+])C=N1	REAL250005009362	0	35	0.0	-66.18	309.44	-5.58	-71.76
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009363	0	31	-1.0	-38.93	283.32	-6.68	-45.61
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009363	1	32	0.0	-42.33	284.43	-6.38	-48.71
COC1=NC=C(S(=O)(=O)[N-]C(=O)CON)C=N1	REAL250005009364	0	26	-1.0	-43.25	255.23	-6.75	-50.00
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009365	0	29	0.0	-40.86	266.63	-5.83	-46.69
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(N)CC2)C=N1	REAL250005009366	0	29	-1.0	-41.88	271.92	-6.60	-48.48
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009367	0	32	0.0	-51.80	288.18	-5.29	-57.09
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)C=N1	REAL250005009368	0	34	0.0	-39.68	298.62	-4.30	-43.98
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])C=N1	REAL250005009369	0	32	0.0	-41.10	283.60	-6.30	-47.40
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)C=N1	REAL250005009370	0	33	0.0	-51.12	288.67	-5.16	-56.28
COC1=NC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)C=N1	REAL250005009371	0	35	0.0	-37.35	305.48	-4.47	-41.82
COC1=NC=C(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)C=N1	REAL250005009372	0	33	0.0	-37.30	298.28	-4.27	-41.57
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C=N1	REAL250005009373	0	28	-1.0	-41.73	262.68	-7.51	-49.24
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C=N1	REAL250005009373	1	29	0.0	-43.72	265.98	-7.19	-50.91
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009374	0	32	0.0	-39.53	283.49	-5.33	-44.86
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)C=N1	REAL250005009375	0	34	-1.0	-38.79	299.39	-5.74	-44.53
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)C=N1	REAL250005009375	1	35	0.0	-42.61	299.64	-5.77	-48.38
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)C=N1	REAL250005009376	0	33	0.0	-39.34	290.05	-4.93	-44.27
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C=N1	REAL250005009377	0	28	-1.0	-38.74	262.67	-7.51	-46.25
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C=N1	REAL250005009377	1	29	0.0	-43.62	265.61	-7.13	-50.75
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)C=N1	REAL250005009378	0	34	-1.0	-41.77	297.46	-5.77	-47.54
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)C=N1	REAL250005009378	1	35	0.0	-42.65	300.55	-5.44	-48.09
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)C=N1	REAL250005009379	0	34	0.0	-64.48	301.23	-4.34	-68.82
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009380	0	32	0.0	-39.34	288.31	-4.98	-44.32
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)C=N1	REAL250005009381	0	33	0.0	-61.31	292.75	-5.96	-67.27
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009382	0	34	-1.0	-41.90	302.87	-5.94	-47.84
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009382	1	35	0.0	-42.67	305.95	-5.61	-48.28
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009383	0	32	0.0	-39.55	283.51	-5.32	-44.87
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])C=N1	REAL250005009384	0	32	0.0	-57.46	283.83	-6.48	-63.94
COC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])C=N1	REAL250005009385	0	32	0.0	-41.08	283.57	-6.30	-47.38
COC1=NC=C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])C=N1	REAL250005009386	0	32	0.0	-40.83	283.58	-6.30	-47.13
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(N)CCC2)C=N1	REAL250005009387	0	32	-1.0	-40.52	288.21	-6.12	-46.64
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)C=N1	REAL250005009387	1	33	0.0	-46.08	290.16	-5.84	-51.92
COC1=NC=C(S(=O)(=O)[N-]C(=O)COCC[NH3+])C=N1	REAL250005009388	0	33	0.0	-57.82	300.25	-6.68	-64.50
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])C=N1	REAL250005009389	0	35	0.0	-60.05	305.91	-5.63	-65.68
COC1=NC=C(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])C=N1	REAL250005009390	0	35	0.0	-38.57	298.87	-5.67	-44.24
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009391	0	31	-1.0	-38.93	283.30	-6.69	-45.62
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009391	1	32	0.0	-42.16	284.44	-6.38	-48.54
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009392	0	32	-1.0	-40.13	295.78	-8.39	-48.52
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)C=N1	REAL250005009393	0	33	0.0	-51.02	291.19	-5.43	-56.45
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)C=N1	REAL250005009394	0	33	0.0	-57.77	298.75	-6.96	-64.73
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009395	0	31	0.0	-41.43	294.06	-4.49	-45.92
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009395	1	30	-1.0	-42.23	291.08	-5.86	-48.09
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009396	0	35	0.0	-37.85	305.19	-4.48	-42.33
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009397	0	35	0.0	-52.48	305.58	-4.60	-57.08
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009398	0	35	0.0	-39.15	302.32	-4.61	-43.76
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)C=N1	REAL250005009399	0	33	0.0	-61.61	292.73	-5.95	-67.56
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])C=N1	REAL250005009400	0	35	0.0	-58.43	300.12	-5.86	-64.29
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(N)C2CC2)C=N1	REAL250005009401	0	32	-1.0	-42.45	288.83	-5.77	-48.22
COC1=NC=C(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)C=N1	REAL250005009401	1	33	0.0	-42.84	295.12	-5.50	-48.34
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])C=N1	REAL250005009402	0	35	0.0	-63.12	305.12	-5.85	-68.97
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009403	0	32	0.0	-39.53	283.49	-5.32	-44.85
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=C(OC)N=C2)CC1	REAL250005009404	0	33	0.0	-44.26	294.22	-4.40	-48.66
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)C=N1	REAL250005009405	0	31	0.0	-60.21	283.63	-5.24	-65.45
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)C=N1	REAL250005009406	0	34	0.0	-59.05	298.83	-4.33	-63.38
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009407	0	32	-1.0	-41.55	295.63	-6.19	-47.74
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009407	1	33	0.0	-40.14	298.77	-5.86	-46.00
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=N1	REAL250005009408	0	32	-1.0	-44.55	288.60	-9.70	-54.25
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)C=N1	REAL250005009409	0	32	-1.0	-44.55	288.60	-9.70	-54.25
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009410	0	35	0.0	-49.58	309.87	-4.44	-54.02
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)C=N1	REAL250005009411	0	33	-1.0	-40.75	296.98	-5.63	-46.38
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)C=N1	REAL250005009411	1	34	0.0	-45.89	300.38	-5.37	-51.26
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C=N1	REAL250005009412	0	32	0.0	-61.74	294.41	-6.33	-68.07
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)C=N1	REAL250005009413	0	29	-1.0	-43.14	276.11	-6.05	-49.19
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)C=N1	REAL250005009414	0	34	0.0	-62.87	305.06	-5.25	-68.12
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)C=N1	REAL250005009415	0	29	-1.0	-44.40	275.41	-6.05	-50.45
COC1=NC=C(S(=O)(=O)[N-]C(=O)CCCON)C=N1	REAL250005009416	0	32	-1.0	-43.09	297.68	-6.33	-49.42
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009417	0	32	-1.0	-38.43	296.27	-8.46	-46.89
COC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)ON)C=N1	REAL250005009418	0	32	-1.0	-44.71	291.59	-5.31	-50.02
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009419	0	35	0.0	-40.18	302.02	-5.50	-45.68
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009420	0	35	0.0	-39.91	302.02	-5.50	-45.41
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)C=N1	REAL250005009421	0	28	-1.0	-36.41	269.16	-7.37	-43.78
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009422	0	34	-1.0	-41.93	302.85	-5.94	-47.87
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C(OC)N=C1	REAL250005009422	1	35	0.0	-42.66	305.93	-5.61	-48.27
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])C=N1	REAL250005009423	0	30	0.0	-58.96	276.78	-6.41	-65.37
COC1=NC=C(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)C=N1	REAL250005009424	0	34	0.0	-69.99	303.78	-5.23	-75.22
COC1=NC=C(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)C=N1	REAL250005009425	0	34	0.0	-54.41	299.01	-4.52	-58.93
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C12CC(C1)C[NH2+]2	REAL250005009426	0	42	0.0	-50.54	316.85	2.63	-47.91
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009427	0	43	0.0	-69.50	319.24	1.54	-67.96
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC1	REAL250005009428	0	41	0.0	-49.35	314.26	1.34	-48.01
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009429	0	43	0.0	-42.79	314.84	1.57	-41.22
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)C1	REAL250005009430	0	42	0.0	-82.21	321.34	1.97	-80.24
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009431	0	41	0.0	-57.83	310.44	1.51	-56.32
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005009432	0	42	0.0	-44.55	312.20	2.74	-41.81
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005009433	0	42	0.0	-42.21	310.81	2.75	-39.46
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CCC[NH2+]1	REAL250005009434	0	41	0.0	-42.41	306.22	2.36	-40.05
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009435	0	40	0.0	-67.46	305.56	0.92	-66.54
CC(N)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009436	0	36	-1.0	-51.39	280.31	-0.21	-51.60
CC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009436	1	37	0.0	-46.20	283.24	0.19	-46.01
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009437	0	42	-1.0	-51.43	314.60	1.52	-49.91
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009437	1	43	0.0	-45.20	318.19	1.87	-43.33
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009438	0	43	0.0	-73.46	327.06	1.71	-71.75
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009439	0	39	-1.0	-51.73	298.99	0.59	-51.14
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009439	1	40	0.0	-45.07	302.66	0.84	-44.23
NOCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009440	0	34	-1.0	-53.09	272.85	0.41	-52.68
C[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009441	0	37	0.0	-43.47	284.25	1.45	-42.02
NC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC1	REAL250005009442	0	37	-1.0	-50.11	289.96	0.72	-49.39
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009443	0	40	0.0	-56.65	305.80	2.00	-54.65
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005009444	0	42	0.0	-39.77	315.86	3.05	-36.72
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009445	0	40	0.0	-43.18	301.21	0.95	-42.23
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1CC[NH2+]C1	REAL250005009446	0	41	0.0	-59.59	306.32	2.12	-57.47
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009447	0	43	0.0	-40.12	323.10	2.82	-37.30
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009448	0	41	0.0	-40.05	315.92	3.02	-37.03
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009449	0	36	-1.0	-51.85	280.90	-0.29	-52.14
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009449	1	37	0.0	-46.48	283.82	0.09	-46.39
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009450	0	40	0.0	-42.72	301.72	1.89	-40.83
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009451	0	42	-1.0	-51.44	314.60	1.52	-49.92
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009451	1	43	0.0	-46.00	317.87	1.45	-44.55
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@@H]1CCC[NH2+]1	REAL250005009452	0	41	0.0	-43.70	308.01	2.21	-41.49
C[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009453	0	36	-1.0	-51.84	280.90	-0.29	-52.13
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009453	1	37	0.0	-46.20	283.24	0.19	-46.01
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009454	0	42	-1.0	-49.09	316.37	1.15	-47.94
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009454	1	43	0.0	-45.20	318.19	1.87	-43.33
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005009455	0	42	0.0	-72.70	319.45	2.87	-69.83
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009456	0	40	0.0	-42.00	305.93	2.30	-39.70
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)C1	REAL250005009457	0	41	0.0	-67.99	310.98	1.28	-66.71
CCCC(N)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009458	0	42	-1.0	-48.37	322.44	1.39	-46.98
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009458	1	43	0.0	-45.39	323.57	1.69	-43.70
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009459	0	40	0.0	-42.40	301.13	1.99	-40.41
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009460	0	40	0.0	-62.27	301.45	0.82	-61.45
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009461	0	40	0.0	-43.19	301.21	0.96	-42.23
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009462	0	40	0.0	-43.08	301.21	0.96	-42.12
NC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CCC1	REAL250005009463	0	40	-1.0	-50.83	306.44	1.12	-49.71
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CCC1	REAL250005009463	1	41	0.0	-52.73	308.38	1.38	-51.35
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009464	0	41	0.0	-63.59	317.86	0.48	-63.11
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009465	0	43	0.0	-66.40	323.53	1.66	-64.74
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009466	0	43	0.0	-60.37	316.13	1.21	-59.16
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009467	0	39	-1.0	-48.60	301.52	0.54	-48.06
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009467	1	40	0.0	-45.21	302.66	0.84	-44.37
COCC(N)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009468	0	40	-1.0	-47.36	313.91	-1.15	-48.51
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)C[NH2+]C1	REAL250005009469	0	41	0.0	-56.21	309.40	1.78	-54.43
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009470	0	41	0.0	-64.50	316.49	0.24	-64.26
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009471	0	39	0.0	-44.01	311.68	2.80	-41.21
C#CCNCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009471	1	38	-1.0	-51.76	308.70	1.43	-50.33
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009472	0	43	0.0	-40.78	322.81	2.83	-37.95
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009473	0	43	0.0	-57.42	323.20	2.70	-54.72
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009474	0	43	0.0	-42.05	319.94	2.66	-39.39
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)C1	REAL250005009475	0	41	0.0	-65.95	309.81	1.31	-64.64
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009476	0	43	0.0	-63.39	317.74	1.46	-61.93
NC(C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2)C1CC1	REAL250005009477	0	40	-1.0	-49.21	308.63	1.48	-47.73
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2)C1CC1	REAL250005009477	1	41	0.0	-46.44	309.37	1.85	-44.59
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009478	0	43	0.0	-69.08	322.73	1.45	-67.63
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009479	0	40	0.0	-42.81	301.72	1.90	-40.91
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC1	REAL250005009480	0	41	0.0	-51.19	311.99	2.85	-48.34
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=CC[NH2+]C1	REAL250005009481	0	39	0.0	-68.04	301.26	2.08	-65.96
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1=CCC[NH2+]C1	REAL250005009482	0	42	0.0	-67.84	316.47	2.97	-64.87
C=CCC(N)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009483	0	40	-1.0	-51.44	313.25	1.11	-50.33
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009483	1	41	0.0	-42.76	316.39	1.44	-41.32
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009484	0	40	-1.0	-50.89	308.77	-2.41	-53.30
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009485	0	40	-1.0	-50.89	308.77	-2.41	-53.30
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009486	0	43	0.0	-54.28	327.49	2.85	-51.43
NC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC=CC1	REAL250005009487	0	41	-1.0	-50.64	314.59	1.67	-48.97
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2CC3)CC=CC1	REAL250005009487	1	42	0.0	-51.94	318.61	1.85	-50.09
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009488	0	40	0.0	-68.17	312.03	0.99	-67.18
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009489	0	37	-1.0	-53.52	294.32	1.04	-52.48
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CC4CCC3CC4)C[C@@H]12	REAL250005009490	0	42	0.0	-69.71	323.30	1.99	-67.72
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009491	0	37	-1.0	-53.01	293.75	1.12	-51.89
NOCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009492	0	40	-1.0	-52.99	315.30	0.96	-52.03
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009493	0	40	-1.0	-50.02	313.98	-1.17	-51.19
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009494	0	40	-1.0	-55.04	309.21	1.87	-53.17
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009495	0	43	0.0	-42.31	319.66	1.75	-40.56
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009496	0	43	0.0	-42.08	319.66	1.76	-40.32
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009497	0	36	-1.0	-45.04	287.38	-0.15	-45.19
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009498	0	42	-1.0	-52.41	321.07	1.28	-51.13
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009498	1	43	0.0	-45.69	324.16	1.61	-44.08
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1CC2	REAL250005009499	0	38	0.0	-64.79	294.99	0.81	-63.98
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CC4CCC3CC4)C[C@H]12	REAL250005009500	0	42	0.0	-78.36	321.42	2.08	-76.28
O=C([N-]S(=O)(=O)C1CC2CCC1CC2)C1C=CC[NH2+]C1	REAL250005009501	0	42	0.0	-59.58	317.22	2.69	-56.89
CC(N)C(=O)[N-]S(=O)(=O)CCC1CCC2=CC=CC=C21	REAL250005009502	0	39	-1.0	-50.05	325.76	1.61	-48.44
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCC2=CC=CC=C21	REAL250005009502	1	40	0.0	-47.62	329.36	1.86	-45.76
NOCC(=O)[N-]S(=O)(=O)CCC1CCC2=CC=CC=C21	REAL250005009503	0	37	-1.0	-51.93	318.58	2.16	-49.77
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC1CCC2=CC=CC=C21	REAL250005009504	0	40	0.0	-44.55	329.99	3.20	-41.35
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC1CCC2=CC=CC=C21	REAL250005009505	0	39	-1.0	-50.30	327.54	1.68	-48.62
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCC2=CC=CC=C21	REAL250005009505	1	40	0.0	-47.24	328.98	1.93	-45.31
C[C@H](N)C(=O)[N-]S(=O)(=O)CCC1CCC2=CC=CC=C21	REAL250005009506	0	39	-1.0	-50.33	327.54	1.68	-48.65
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC1CCC2=CC=CC=C21	REAL250005009506	1	40	0.0	-47.76	330.76	2.01	-45.75
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009507	0	36	0.0	-71.27	309.30	-0.06	-71.33
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)CC1	REAL250005009508	0	34	0.0	-52.25	303.75	-0.23	-52.48
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009509	0	36	0.0	-46.52	304.87	-0.05	-46.57
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C21	REAL250005009510	0	34	0.0	-61.03	300.49	-0.07	-61.10
O=C([N-]S(=O)(=O)C1=COC2=CC=CC=C12)C1CCC[NH2+]1	REAL250005009511	0	34	0.0	-44.64	296.28	0.70	-43.94
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009512	0	33	0.0	-69.22	295.61	-0.72	-69.94
CC(N)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009513	0	29	-1.0	-48.45	270.36	-1.86	-50.31
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009513	1	30	0.0	-48.93	273.29	-1.47	-50.40
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009514	0	35	-1.0	-49.37	306.25	-0.41	-49.78
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009514	1	36	0.0	-47.65	308.23	0.21	-47.44
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009515	0	36	0.0	-74.59	317.11	0.07	-74.52
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009516	0	32	-1.0	-52.01	289.03	-1.06	-53.07
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009516	1	33	0.0	-47.53	292.12	-0.73	-48.26
NOCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009517	0	27	-1.0	-52.98	262.89	-1.10	-54.08
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009518	0	30	0.0	-46.03	274.29	-0.18	-46.21
NC1(C(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)CC1	REAL250005009519	0	30	-1.0	-49.92	280.01	-0.94	-50.86
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009520	0	33	0.0	-58.57	295.85	0.37	-58.20
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009521	0	33	0.0	-46.45	291.27	-0.65	-47.10
O=C([N-]S(=O)(=O)C1=COC2=CC=CC=C12)C1CC[NH2+]C1	REAL250005009522	0	34	0.0	-57.97	296.31	0.51	-57.46
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009523	0	36	0.0	-42.62	313.14	1.19	-41.43
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009524	0	34	0.0	-42.56	305.97	1.38	-41.18
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009525	0	29	-1.0	-48.43	270.36	-1.86	-50.29
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009525	1	30	0.0	-49.14	273.67	-1.54	-50.68
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009526	0	33	0.0	-44.98	291.18	0.33	-44.65
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009527	0	35	-1.0	-49.35	306.24	-0.41	-49.76
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009527	1	36	0.0	-48.19	307.33	-0.11	-48.30
O=C([N-]S(=O)(=O)C1=COC2=CC=CC=C12)[C@@H]1CCC[NH2+]1	REAL250005009528	0	34	0.0	-45.58	297.45	0.65	-44.93
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009529	0	29	-1.0	-51.38	270.07	-1.79	-53.17
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009529	1	30	0.0	-49.08	273.67	-1.54	-50.62
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009530	0	35	-1.0	-48.39	307.10	-0.09	-48.48
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009530	1	36	0.0	-47.82	308.23	0.20	-47.62
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009531	0	33	0.0	-44.51	295.98	0.67	-43.84
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)C1	REAL250005009532	0	34	0.0	-69.09	300.42	-0.30	-69.39
CCCC(N)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009533	0	35	-1.0	-52.15	310.53	-0.29	-52.44
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009533	1	36	0.0	-47.97	313.62	0.04	-47.93
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009534	0	33	0.0	-44.99	291.18	0.33	-44.66
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009535	0	33	0.0	-64.48	291.50	-0.82	-65.30
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009536	0	33	0.0	-46.38	291.26	-0.65	-47.03
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009537	0	33	0.0	-46.71	291.26	-0.65	-47.36
NC1(C(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)CCC1	REAL250005009538	0	33	-1.0	-50.12	295.90	-0.46	-50.58
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)CCC1	REAL250005009538	1	34	0.0	-50.78	297.85	-0.18	-50.96
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009539	0	34	0.0	-65.34	307.91	-1.03	-66.37
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009540	0	36	0.0	-67.46	313.58	0.02	-67.44
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009541	0	36	0.0	-62.51	306.17	-0.33	-62.84
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009542	0	32	-1.0	-51.81	289.04	-1.06	-52.87
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009542	1	33	0.0	-47.55	292.12	-0.73	-48.28
COCC(N)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009543	0	33	-1.0	-47.89	303.96	-2.80	-50.69
CC1(C(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)C[NH2+]C1	REAL250005009544	0	34	0.0	-57.39	298.87	0.22	-57.17
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009545	0	34	0.0	-63.97	306.54	-1.30	-65.27
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009546	0	32	0.0	-46.48	301.72	1.17	-45.31
C#CCNCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009546	1	31	-1.0	-52.06	298.74	-0.21	-52.27
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009547	0	36	0.0	-43.21	312.86	1.16	-42.05
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009548	0	36	0.0	-59.48	313.25	1.05	-58.43
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009549	0	36	0.0	-45.94	307.43	1.02	-44.92
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)C1	REAL250005009550	0	34	0.0	-67.98	299.85	-0.33	-68.31
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009551	0	36	0.0	-65.66	307.79	-0.20	-65.86
NC(C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C21)C1CC1	REAL250005009552	0	33	-1.0	-52.73	300.56	-0.32	-53.05
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C21)C1CC1	REAL250005009552	1	34	0.0	-50.56	299.67	-0.01	-50.57
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009553	0	36	0.0	-71.03	312.78	-0.20	-71.23
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009554	0	33	0.0	-44.94	291.18	0.32	-44.62
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=COC3=CC=CC=C23)CC1	REAL250005009555	0	34	0.0	-49.44	301.91	1.26	-48.18
O=C([N-]S(=O)(=O)C1=COC2=CC=CC=C12)C1=CC[NH2+]C1	REAL250005009556	0	32	0.0	-67.22	291.33	0.39	-66.83
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C21	REAL250005009557	0	33	-1.0	-51.66	303.30	-0.54	-52.20
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C21	REAL250005009557	1	34	0.0	-47.64	305.36	-0.19	-47.83
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C21	REAL250005009558	0	33	-1.0	-56.17	298.14	-4.23	-60.40
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C21	REAL250005009559	0	33	-1.0	-56.17	298.14	-4.23	-60.40
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009560	0	36	0.0	-56.26	317.53	1.22	-55.04
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009561	0	30	-1.0	-54.20	283.10	-0.40	-54.60
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009562	0	30	-1.0	-54.11	283.10	-0.40	-54.51
NOCCCC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009563	0	33	-1.0	-52.94	305.34	-0.68	-53.62
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009564	0	33	-1.0	-49.98	303.45	-2.74	-52.72
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009565	0	33	-1.0	-54.49	299.26	0.34	-54.15
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009566	0	36	0.0	-45.45	309.71	0.15	-45.30
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009567	0	36	0.0	-45.71	309.71	0.15	-45.56
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009568	0	29	-1.0	-45.50	276.84	-1.72	-47.22
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009569	0	35	-1.0	-48.83	312.49	-0.26	-49.09
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009569	1	36	0.0	-48.02	313.62	0.04	-47.98
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=COC2=CC=CC=C12	REAL250005009570	0	31	0.0	-66.08	284.46	-0.76	-66.84
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009571	0	40	-1.0	-47.53	318.80	1.20	-46.33
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009571	1	41	0.0	-44.57	319.89	1.49	-43.08
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009572	0	40	-1.0	-52.39	316.05	1.15	-51.24
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009572	1	41	0.0	-45.67	318.91	1.74	-43.93
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009573	0	41	0.0	-43.30	319.24	1.87	-41.43
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009574	0	39	0.0	-40.32	305.35	2.52	-37.80
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009575	0	41	0.0	-42.37	320.34	1.84	-40.53
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009576	0	42	0.0	-38.19	322.75	3.21	-34.98
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)[C@H]2C[C@H]21	REAL250005009577	0	40	0.0	-76.46	316.48	1.94	-74.52
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCC1	REAL250005009578	0	42	0.0	-48.47	319.27	3.07	-45.40
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C12CCC1CC[NH2+]2	REAL250005009579	0	40	0.0	-46.22	311.36	2.72	-43.50
CN1C=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C(N)=N1	REAL250005009580	0	35	-1.0	-54.82	297.80	1.21	-53.61
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C12CC(C1)C[NH2+]2	REAL250005009581	0	37	0.0	-52.08	295.41	1.92	-50.16
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C12CCC(C[NH2+]1)C2	REAL250005009582	0	40	0.0	-48.37	310.93	2.52	-45.85
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009583	0	38	-1.0	-48.69	313.76	1.25	-47.44
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009583	1	39	0.0	-47.36	314.89	1.54	-45.82
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009584	0	42	0.0	-62.32	327.56	3.28	-59.04
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009585	0	39	0.0	-57.27	301.51	1.99	-55.28
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CCC[NH2+]CC1	REAL250005009586	0	40	0.0	-76.84	309.45	3.12	-73.72
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009587	0	38	0.0	-70.60	297.75	0.84	-69.76
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009588	0	42	0.0	-52.32	321.74	2.40	-49.92
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250005009589	0	36	0.0	-48.65	292.87	0.73	-47.92
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009590	0	38	0.0	-63.12	296.09	0.71	-62.41
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009591	0	37	0.0	-81.32	300.55	1.29	-80.03
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009592	0	39	0.0	-45.76	307.66	1.75	-44.01
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009593	0	38	-1.0	-50.10	321.80	1.19	-48.91
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009593	1	39	0.0	-52.78	322.93	1.50	-51.28
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009594	0	42	0.0	-75.82	318.58	1.92	-73.90
CCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC[NH2+]1	REAL250005009595	0	42	0.0	-46.32	319.73	3.57	-42.75
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009596	0	39	0.0	-61.39	311.05	2.46	-58.93
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=CO1	REAL250005009597	0	36	0.0	-80.72	304.75	0.60	-80.12
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=CO1	REAL250005009597	1	35	-1.0	-57.81	301.28	0.20	-57.61
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009598	0	35	-1.0	-50.07	292.65	0.69	-49.38
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009599	0	39	0.0	-72.07	310.25	0.20	-71.87
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250005009600	0	39	0.0	-58.04	311.48	1.45	-56.59
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3CC4C=CC3C4)(C1)C2	REAL250005009601	0	40	0.0	-85.37	321.45	2.01	-83.36
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009602	0	42	0.0	-54.22	326.05	3.05	-51.17
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009603	0	39	0.0	-72.52	309.72	1.37	-71.15
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009604	0	39	0.0	-39.29	301.38	1.48	-37.81
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009605	0	42	0.0	-68.95	324.83	1.89	-67.06
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009606	0	42	0.0	-47.32	313.44	1.84	-45.48
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009607	0	42	0.0	-59.27	317.65	1.65	-57.62
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009608	0	42	0.0	-70.05	325.77	1.96	-68.09
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC[NH2+]1	REAL250005009609	0	42	0.0	-66.44	325.09	2.93	-63.51
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009610	0	36	0.0	-58.76	288.98	0.82	-57.94
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005009611	0	37	0.0	-43.99	295.45	2.40	-41.59
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009612	0	37	0.0	-46.79	292.63	0.57	-46.22
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009613	0	42	0.0	-55.40	337.67	3.71	-51.69
NCC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)N=CO1	REAL250005009614	0	34	-1.0	-52.91	292.63	-3.32	-56.23
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)N=CO1	REAL250005009614	1	35	0.0	-56.69	296.09	-2.93	-59.62
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005009615	0	37	0.0	-41.79	289.97	2.05	-39.74
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009616	0	42	0.0	-55.18	326.18	2.78	-52.40
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005009617	0	40	0.0	-72.43	312.60	3.04	-69.39
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005009618	0	40	0.0	-60.48	304.88	2.33	-58.15
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@]12C[C@H]1CCC[NH2+]2	REAL250005009619	0	40	0.0	-48.64	311.07	3.07	-45.57
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC[NH2+]1	REAL250005009620	0	36	0.0	-43.39	284.30	1.70	-41.69
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC[NH2+]CC1	REAL250005009621	0	39	0.0	-67.10	304.30	2.24	-64.86
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C1	REAL250005009622	0	35	-1.0	-56.80	296.53	2.37	-54.43
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=C1	REAL250005009623	0	35	-1.0	-57.43	296.39	2.39	-55.04
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009624	0	35	0.0	-68.57	284.07	0.22	-68.35
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC[NH2+]C1	REAL250005009625	0	39	0.0	-64.14	303.58	2.20	-61.94
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009626	0	37	-1.0	-48.55	295.56	0.85	-47.70
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009626	1	38	0.0	-46.40	295.36	0.88	-45.52
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009627	0	40	-1.0	-48.96	318.15	1.22	-47.74
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009627	1	41	0.0	-47.08	318.26	1.73	-45.35
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009628	0	38	0.0	-74.36	305.57	1.02	-73.34
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009629	0	35	-1.0	-51.47	295.23	-3.98	-55.45
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009630	0	34	-1.0	-47.09	280.10	-0.07	-47.16
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009630	1	35	0.0	-45.98	280.14	0.27	-45.71
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009631	0	35	-1.0	-52.21	291.20	2.68	-49.53
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009632	0	40	-1.0	-48.69	309.64	1.40	-47.29
NC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCC1	REAL250005009633	0	38	-1.0	-51.45	300.62	1.09	-50.36
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCC1	REAL250005009633	1	39	0.0	-55.17	304.03	1.35	-53.82
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009634	0	41	0.0	-76.43	327.06	1.80	-74.63
NC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250005009635	0	32	-1.0	-50.59	268.53	0.01	-50.58
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009636	0	42	0.0	-64.59	321.99	2.94	-61.65
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009637	0	35	0.0	-57.82	284.31	1.31	-56.51
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005009638	0	37	0.0	-44.51	295.38	2.26	-42.25
CC(N)(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250005009639	0	38	-1.0	-52.34	303.61	1.44	-50.90
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250005009639	1	39	0.0	-49.41	307.24	1.79	-47.62
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009640	0	35	0.0	-44.09	279.72	0.25	-43.84
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009641	0	40	-1.0	-53.23	314.91	1.17	-52.06
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009641	1	41	0.0	-51.01	317.52	1.59	-49.42
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC[NH2+]C1	REAL250005009642	0	36	0.0	-61.23	286.53	1.50	-59.73
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009643	0	36	0.0	-68.19	299.98	-2.71	-70.90
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009643	1	35	-1.0	-49.07	296.68	-3.11	-52.18
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009644	0	41	0.0	-64.04	317.69	0.09	-63.95
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009645	0	39	0.0	-41.73	316.79	3.18	-38.55
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250005009646	0	42	0.0	-80.32	323.83	1.93	-78.39
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009647	0	39	0.0	-52.75	316.66	2.89	-49.86
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009648	0	38	0.0	-41.40	301.60	2.12	-39.28
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009649	0	41	0.0	-54.42	323.16	2.69	-51.73
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009650	0	36	0.0	-39.85	295.07	2.33	-37.52
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1CCCC[NH2+]1	REAL250005009651	0	39	0.0	-40.42	304.28	2.51	-37.91
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009652	0	35	0.0	-42.10	280.28	1.29	-40.81
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009653	0	37	-1.0	-47.80	295.35	0.55	-47.25
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009653	1	38	0.0	-45.58	296.43	0.84	-44.74
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1CCC[NH2+]1	REAL250005009654	0	36	0.0	-44.77	286.22	1.57	-43.20
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1CCCC[NH2+]1	REAL250005009655	0	39	0.0	-40.40	304.28	2.50	-37.90
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009656	0	37	-1.0	-50.34	294.25	0.84	-49.50
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009656	1	38	0.0	-46.27	296.25	1.22	-45.05
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009657	0	40	-1.0	-47.10	314.31	1.52	-45.58
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009657	1	41	0.0	-44.77	315.34	1.81	-42.96
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005009658	0	37	0.0	-71.83	298.21	2.28	-69.55
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009659	0	39	0.0	-40.20	305.60	2.47	-37.73
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1C[NH2+]CCO1	REAL250005009660	0	37	0.0	-67.21	295.64	0.92	-66.29
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CNCCO1	REAL250005009660	1	36	-1.0	-53.62	293.20	-0.42	-54.04
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009661	0	35	0.0	-43.29	284.44	1.60	-41.69
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009662	0	36	0.0	-66.80	289.98	0.66	-66.14
CCCC(N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009663	0	37	-1.0	-52.30	298.99	0.65	-51.65
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009663	1	38	0.0	-46.67	302.08	0.98	-45.69
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CSCN1	REAL250005009664	0	33	-1.0	-48.46	282.17	0.03	-48.43
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CSC[NH2+]1	REAL250005009664	1	34	0.0	-40.61	284.63	1.49	-39.12
COCCC(N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009665	0	38	-1.0	-49.63	313.12	-1.03	-50.66
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009665	1	39	0.0	-48.84	314.25	-0.72	-49.56
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009666	0	35	0.0	-43.70	279.64	1.26	-42.44
CCCCC(N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009667	0	40	-1.0	-48.75	322.45	1.47	-47.28
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009667	1	41	0.0	-46.59	323.58	1.76	-44.83
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009668	0	42	0.0	-67.31	321.99	2.92	-64.39
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009669	0	35	0.0	-63.55	279.96	0.11	-63.44
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC[NH2+]CC1	REAL250005009670	0	42	0.0	-55.84	316.93	2.64	-53.20
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC[NH2+]C1	REAL250005009671	0	42	0.0	-44.35	318.02	2.83	-41.52
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC[NH2+]C1	REAL250005009672	0	39	0.0	-62.46	304.34	1.91	-60.55
CCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC[NH2+]C1	REAL250005009673	0	42	0.0	-51.67	318.84	3.27	-48.40
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009674	0	35	0.0	-44.10	279.29	0.31	-43.79
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009675	0	35	0.0	-43.15	280.37	0.27	-42.88
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250005009676	0	42	0.0	-78.82	325.22	1.89	-76.93
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250005009677	0	42	0.0	-61.91	317.80	1.67	-60.24
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009678	0	41	0.0	-43.31	314.82	1.57	-41.74
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=N1	REAL250005009679	0	34	-1.0	-53.85	291.38	1.47	-52.38
NC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250005009680	0	35	-1.0	-50.79	284.42	0.48	-50.31
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250005009680	1	36	0.0	-54.15	285.86	0.81	-53.34
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1COCCN1	REAL250005009681	0	36	-1.0	-48.62	292.48	-1.28	-49.90
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC[NH2+]1	REAL250005009682	0	39	0.0	-47.97	304.31	2.41	-45.56
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1COCCN1	REAL250005009683	0	36	-1.0	-50.23	291.80	-1.29	-51.52
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)S1	REAL250005009684	0	31	-1.0	-54.18	282.79	0.53	-53.65
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009685	0	36	0.0	-64.83	296.37	-0.22	-65.05
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009686	0	41	0.0	-65.26	318.17	1.19	-64.07
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009687	0	38	0.0	-67.72	302.04	0.96	-66.76
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCCCC[NH2+]1	REAL250005009688	0	42	0.0	-40.56	315.62	2.90	-37.66
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009689	0	38	0.0	-41.88	294.99	0.83	-41.05
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)O1	REAL250005009690	0	36	0.0	-81.95	305.17	0.62	-81.33
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)O1	REAL250005009690	1	35	-1.0	-54.36	301.72	0.23	-54.13
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C12CCC(CC1)[NH2+]2	REAL250005009691	0	40	0.0	-43.72	310.94	2.50	-41.22
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1(F)CC[NH2+]C1	REAL250005009692	0	36	0.0	-57.74	292.23	1.50	-56.24
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009693	0	41	0.0	-64.38	316.55	-0.23	-64.61
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009694	0	34	-1.0	-47.06	280.08	-0.07	-47.13
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009694	1	35	0.0	-44.81	281.22	0.23	-44.58
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250005009695	0	39	0.0	-41.06	310.33	1.81	-39.25
COCC(N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009696	0	35	-1.0	-49.99	291.90	-1.79	-51.78
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1C[NH2+]CC12CC2	REAL250005009697	0	40	0.0	-59.94	316.31	2.61	-57.33
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009698	0	34	-1.0	-50.22	289.78	0.14	-50.08
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009699	0	41	0.0	-71.27	309.01	1.36	-69.91
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC12CC[NH2+]C2	REAL250005009700	0	40	0.0	-58.22	315.60	2.75	-55.47
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C[NH2+]C1	REAL250005009701	0	36	0.0	-56.58	286.77	1.23	-55.35
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009702	0	36	0.0	-66.75	291.74	-0.41	-67.16
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009703	0	34	0.0	-45.38	290.19	2.10	-43.28
C#CCNCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009703	1	33	-1.0	-52.29	287.21	0.73	-51.56
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009704	0	35	-1.0	-50.00	296.68	1.33	-48.67
CN1N=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=C1N	REAL250005009705	0	35	-1.0	-61.92	298.79	0.85	-61.07
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009706	0	41	0.0	-42.61	323.72	3.04	-39.57
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250005009707	0	39	0.0	-51.94	302.24	2.48	-49.46
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009708	0	38	0.0	-42.06	301.32	2.10	-39.96
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009709	0	41	0.0	-41.68	322.82	2.87	-38.81
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009710	0	39	0.0	-38.64	313.72	2.84	-35.80
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009711	0	42	0.0	-58.04	320.67	2.80	-55.24
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009712	0	39	0.0	-65.52	306.49	2.24	-63.28
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1C[NH2+]CCO1	REAL250005009713	0	37	0.0	-67.67	295.65	0.92	-66.75
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1CNCCO1	REAL250005009713	1	36	-1.0	-53.47	293.19	-0.42	-53.89
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=N1	REAL250005009714	0	34	-1.0	-58.61	292.44	1.35	-57.26
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250005009715	0	39	0.0	-44.53	305.22	1.38	-43.15
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009716	0	38	-1.0	-48.73	311.01	1.46	-47.27
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009716	1	39	0.0	-43.99	314.34	1.74	-42.25
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009717	0	42	0.0	-68.51	327.44	2.99	-65.52
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=N1	REAL250005009718	0	33	-1.0	-56.52	287.12	-0.51	-57.03
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009719	0	41	-1.0	-48.50	335.26	2.03	-46.47
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009719	1	42	0.0	-47.03	336.39	2.32	-44.71
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1C[NH2+]CCO1	REAL250005009720	0	37	0.0	-65.03	296.55	0.93	-64.10
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1CNCCO1	REAL250005009720	1	36	-1.0	-55.34	292.56	-0.43	-55.77
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCC1	REAL250005009721	0	42	0.0	-56.18	319.09	2.67	-53.51
NC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC1	REAL250005009722	0	38	-1.0	-48.07	307.53	1.15	-46.92
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC1	REAL250005009722	1	39	0.0	-46.00	309.61	1.47	-44.53
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009723	0	38	0.0	-58.63	301.70	1.98	-56.65
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009724	0	38	0.0	-43.25	298.50	1.97	-41.28
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009725	0	36	0.0	-68.18	288.47	0.68	-67.50
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCCC[NH2+]1	REAL250005009726	0	42	0.0	-51.72	316.33	2.99	-48.73
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009727	0	38	0.0	-64.62	296.25	0.75	-63.87
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)N=C1	REAL250005009728	0	34	-1.0	-59.99	292.27	0.48	-59.51
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCC[NH2+]CC1	REAL250005009729	0	42	0.0	-71.50	315.55	2.70	-68.80
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009730	0	42	0.0	-44.71	318.08	2.80	-41.91
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CCCC[NH2+]C1	REAL250005009731	0	42	0.0	-57.09	314.23	2.81	-54.28
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009732	0	41	0.0	-69.21	327.31	2.89	-66.32
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009733	0	42	0.0	-64.47	325.66	1.95	-62.52
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1CSCN1	REAL250005009734	0	33	-1.0	-49.97	284.07	0.12	-49.85
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1CSC[NH2+]1	REAL250005009734	1	34	0.0	-40.84	287.38	1.49	-39.35
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009735	0	39	0.0	-44.19	305.74	2.19	-42.00
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009736	0	35	-1.0	-50.10	295.88	-3.96	-54.06
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009737	0	41	-1.0	-50.75	319.51	1.63	-49.12
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009737	1	42	0.0	-52.54	324.96	1.99	-50.55
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009738	0	37	0.0	-39.47	292.28	-1.11	-40.58
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1C2NCCOC21	REAL250005009739	0	37	-1.0	-50.40	292.49	-0.56	-50.96
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1C2[NH2+]CCOC21	REAL250005009739	1	38	0.0	-49.92	293.39	1.19	-48.73
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009740	0	39	0.0	-41.16	313.28	-0.60	-41.76
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1C2CCC[NH2+]C21	REAL250005009741	0	40	0.0	-58.23	312.58	2.94	-55.29
NC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250005009742	0	35	-1.0	-51.58	289.69	0.64	-50.94
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250005009742	1	36	0.0	-45.87	288.55	1.16	-44.71
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009743	0	41	-1.0	-52.41	317.20	1.60	-50.81
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009743	1	42	0.0	-53.83	317.43	1.84	-51.99
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009744	0	42	0.0	-62.42	320.17	2.42	-60.00
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009745	0	38	0.0	-70.19	301.24	0.73	-69.46
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009746	0	42	0.0	-60.09	328.67	3.29	-56.80
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009747	0	35	0.0	-43.42	279.20	1.34	-42.08
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250005009748	0	36	0.0	-52.76	290.54	2.14	-50.62
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009749	0	40	-1.0	-52.17	320.41	1.43	-50.74
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009749	1	41	0.0	-46.19	323.14	1.82	-44.37
NC1=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=CC=N1	REAL250005009750	0	34	-1.0	-52.49	291.76	1.47	-51.02
CC1(C(N)C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250005009751	0	38	-1.0	-48.05	308.51	0.96	-47.09
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C12COC(C[NH2+]1)C2	REAL250005009752	0	38	0.0	-47.24	302.67	0.11	-47.13
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C12COC(CN1)C2	REAL250005009752	1	37	-1.0	-48.93	299.91	-1.13	-50.06
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009753	0	39	0.0	-69.37	305.04	1.26	-68.11
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CC[NH2+]C1	REAL250005009754	0	34	0.0	-69.49	279.70	1.37	-68.12
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CCC[NH2+]C1	REAL250005009755	0	37	0.0	-66.85	295.62	2.27	-64.58
C=CCC(N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009756	0	35	-1.0	-51.82	291.76	0.40	-51.42
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009756	1	36	0.0	-43.85	294.89	0.74	-43.11
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009757	0	35	-1.0	-53.18	285.39	-3.08	-56.26
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009758	0	35	-1.0	-53.18	285.39	-3.08	-56.26
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1CCC[NH2+]C1	REAL250005009759	0	39	0.0	-58.33	304.31	2.19	-56.14
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=CO1	REAL250005009760	0	36	0.0	-52.84	301.59	0.53	-52.31
NCC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C=CO1	REAL250005009760	1	35	-1.0	-51.50	298.13	0.12	-51.38
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009761	0	42	0.0	-64.76	323.93	2.87	-61.89
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009762	0	42	0.0	-44.26	313.86	2.94	-41.32
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009763	0	42	0.0	-64.50	324.29	2.78	-61.72
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009764	0	36	0.0	-77.43	307.10	0.80	-76.63
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250005009765	0	39	0.0	-42.36	305.47	2.00	-40.36
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250005009766	0	39	0.0	-41.01	310.33	1.81	-39.20
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C[NH2+]1	REAL250005009767	0	42	0.0	-42.82	319.13	3.04	-39.78
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)OC=C1	REAL250005009768	0	36	0.0	-49.95	299.94	0.46	-49.49
CC1CCC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)[NH2+]C1	REAL250005009769	0	42	0.0	-40.22	325.62	3.01	-37.21
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009770	0	40	-1.0	-53.60	307.93	1.04	-52.56
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009770	1	41	0.0	-51.20	309.85	1.45	-49.75
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)[NH2+]C1	REAL250005009771	0	42	0.0	-45.68	318.12	2.79	-42.89
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009772	0	39	0.0	-70.18	317.32	-0.38	-70.56
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1[NH2+]CCC12CC2	REAL250005009773	0	40	0.0	-45.40	313.65	3.05	-42.35
NC1=CN(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)N=C1	REAL250005009774	0	35	-1.0	-56.26	299.62	0.39	-55.87
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009775	0	39	0.0	-69.98	312.58	1.48	-68.50
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009776	0	42	0.0	-75.68	331.93	2.21	-73.47
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009777	0	39	0.0	-75.20	310.81	1.38	-73.82
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250005009778	0	39	0.0	-56.73	304.95	1.17	-55.56
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)[NH2+]1	REAL250005009779	0	42	0.0	-38.26	325.46	3.20	-35.06
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009780	0	41	0.0	-66.49	320.49	1.77	-64.72
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC1	REAL250005009781	0	39	0.0	-66.85	310.53	1.72	-65.13
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009782	0	38	0.0	-55.41	305.99	2.16	-53.25
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009783	0	42	0.0	-68.95	324.83	1.89	-67.06
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009784	0	38	-1.0	-53.35	308.62	-0.92	-54.27
CC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC[NH2+]C1	REAL250005009785	0	42	0.0	-66.82	322.83	2.69	-64.13
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009786	0	42	0.0	-43.77	326.07	2.64	-41.13
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009787	0	42	0.0	-42.96	326.11	2.73	-40.23
NC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC=CC1	REAL250005009788	0	36	-1.0	-50.85	292.66	1.02	-49.83
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC=CC1	REAL250005009788	1	37	0.0	-53.34	296.09	1.27	-52.07
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009789	0	35	0.0	-69.14	290.54	0.27	-68.87
NC(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CCCC1	REAL250005009790	0	41	-1.0	-52.95	318.83	1.94	-51.01
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CCCC1	REAL250005009790	1	42	0.0	-46.56	321.63	2.32	-44.24
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=N1	REAL250005009791	0	35	-1.0	-59.68	297.69	0.20	-59.48
C[C@@]1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC[C@@H]([NH3+])C1	REAL250005009792	0	42	0.0	-67.46	326.20	1.74	-65.72
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009793	0	42	0.0	-42.46	326.76	2.69	-39.77
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009794	0	39	0.0	-54.85	318.79	2.71	-52.14
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009795	0	42	0.0	-67.07	321.97	2.91	-64.16
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009796	0	42	0.0	-69.04	325.07	1.87	-67.17
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009797	0	32	-1.0	-53.35	271.82	0.47	-52.88
NCC1=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=NO1	REAL250005009798	0	34	-1.0	-55.28	296.21	-0.54	-55.82
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=NO1	REAL250005009798	1	35	0.0	-84.11	299.67	-0.14	-84.25
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009799	0	39	0.0	-65.62	306.89	1.18	-64.44
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CC4C=CC3C4)C[C@@H]12	REAL250005009800	0	37	0.0	-68.75	302.10	1.39	-67.36
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009801	0	32	-1.0	-53.33	272.20	0.45	-52.88
NOCCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009802	0	35	-1.0	-53.42	293.80	0.26	-53.16
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C1	REAL250005009803	0	36	0.0	-70.11	303.92	-1.24	-71.35
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=NN1	REAL250005009803	1	36	0.0	-86.67	303.81	-1.23	-87.90
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)=C1	REAL250005009803	1	35	-1.0	-48.83	300.44	-1.64	-50.47
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009804	0	42	0.0	-38.09	322.24	3.21	-34.88
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009805	0	35	-1.0	-47.72	292.34	-1.86	-49.58
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009806	0	41	0.0	-41.49	311.47	1.73	-39.76
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009807	0	41	0.0	-43.30	314.78	1.57	-41.73
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009808	0	42	0.0	-38.22	322.29	3.21	-35.01
CC12CC(C(=O)[N-]S(=O)(=O)C3CC4C=CC3C4)(C1)[NH2+]C2	REAL250005009809	0	40	0.0	-49.05	317.68	2.43	-46.62
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009810	0	42	0.0	-50.91	321.81	2.93	-47.98
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009811	0	35	-1.0	-55.61	287.71	1.16	-54.45
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1CC3C=CC1C3)C[NH2+]C2	REAL250005009812	0	40	0.0	-69.75	314.40	2.72	-67.03
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009813	0	38	0.0	-43.22	297.74	1.11	-42.11
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009814	0	38	0.0	-42.26	298.84	1.07	-41.19
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009815	0	39	0.0	-55.10	305.76	1.21	-53.89
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3CC4C=CC3C4)(C1)OC2	REAL250005009816	0	38	0.0	-76.96	308.16	-0.97	-77.93
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009817	0	31	-1.0	-43.68	265.96	-0.76	-44.44
CCOCC(N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009818	0	38	-1.0	-50.22	313.76	-0.83	-51.05
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009819	0	37	-1.0	-48.61	300.87	0.68	-47.93
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009819	1	38	0.0	-45.32	302.75	1.00	-44.32
CC1(CC(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC[NH2+]C1	REAL250005009820	0	42	0.0	-56.44	319.25	2.58	-53.86
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009821	0	38	0.0	-63.23	305.96	0.85	-62.38
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009822	0	39	0.0	-47.42	305.79	1.52	-45.90
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009823	0	33	0.0	-65.45	272.95	0.20	-65.25
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009824	0	40	0.0	-59.77	311.57	1.52	-58.25
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005009825	0	40	0.0	-69.02	311.79	2.61	-66.41
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1=CC[NH2+]CCC1	REAL250005009826	0	40	0.0	-72.14	309.40	2.98	-69.16
CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC([NH3+])C1	REAL250005009827	0	39	0.0	-69.84	307.51	1.16	-68.68
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C1	REAL250005009828	0	40	0.0	-70.46	319.48	2.06	-68.40
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005009829	0	42	0.0	-56.79	320.45	2.55	-54.24
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250005009830	0	42	0.0	-67.14	329.45	1.83	-65.31
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CC=CC1	REAL250005009831	0	40	0.0	-58.94	310.07	2.61	-56.33
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1CC[NH2+]C12CC2	REAL250005009832	0	40	0.0	-56.40	315.73	2.68	-53.72
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CC4C=CC3C4)C[C@H]12	REAL250005009833	0	37	0.0	-77.90	300.81	1.38	-76.52
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)C1C=CC[NH2+]C1	REAL250005009834	0	37	0.0	-58.82	295.79	2.08	-56.74
O=C([N-]S(=O)(=O)C1CC2C=CC1C2)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005009835	0	40	0.0	-41.85	307.95	2.72	-39.13
CC1CC(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)C[NH2+]1	REAL250005009836	0	39	0.0	-56.05	305.85	2.15	-53.90
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009837	0	40	-1.0	-51.19	321.19	-1.24	-52.43
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009837	1	41	0.0	-50.15	321.55	-0.72	-50.87
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009838	0	40	-1.0	-53.82	317.93	-1.02	-54.84
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009838	1	41	0.0	-48.50	322.27	-0.95	-49.45
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009839	0	41	0.0	-46.30	322.72	-0.61	-46.91
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009840	0	39	0.0	-44.56	308.43	-0.03	-44.59
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009841	0	41	0.0	-45.81	322.70	-0.60	-46.41
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C12CC(C1)C[NH2+]2	REAL250005009842	0	37	0.0	-55.18	298.37	-0.50	-55.68
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009843	0	38	-1.0	-47.75	306.95	-1.17	-48.92
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009843	1	39	0.0	-44.40	310.04	-0.84	-45.24
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009844	0	39	0.0	-61.60	303.85	-0.43	-62.03
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009845	0	38	0.0	-73.06	300.71	-1.61	-74.67
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250005009846	0	36	0.0	-53.01	295.16	-1.74	-54.75
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009847	0	38	0.0	-40.46	287.90	-1.51	-41.97
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250005009848	0	37	0.0	-86.29	302.93	-1.17	-87.46
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009849	0	39	0.0	-50.17	310.01	-0.69	-50.86
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250005009850	0	39	0.0	-65.49	313.41	0.02	-65.47
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009851	0	39	0.0	-74.59	313.23	-2.25	-76.84
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250005009852	0	39	0.0	-61.95	313.33	-0.98	-62.93
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250005009853	0	39	0.0	-76.35	312.10	-1.08	-77.43
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009854	0	39	0.0	-44.92	303.71	-0.97	-45.89
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009855	0	36	0.0	-61.29	291.96	-1.62	-62.91
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005009856	0	37	0.0	-48.19	297.45	-0.03	-48.22
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009857	0	37	0.0	-53.55	295.15	-1.91	-55.46
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005009858	0	37	0.0	-40.41	283.95	-0.38	-40.79
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCC[NH2+]1	REAL250005009859	0	36	0.0	-40.81	279.78	-0.74	-41.55
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC[NH2+]CC1	REAL250005009860	0	39	0.0	-71.55	306.62	-0.22	-71.77
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=C1	REAL250005009861	0	35	-1.0	-60.65	298.82	-0.09	-60.74
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C=C1	REAL250005009862	0	35	-1.0	-61.26	298.76	-0.06	-61.32
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009863	0	35	0.0	-71.13	287.04	-2.22	-73.35
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CCC[NH2+]C1	REAL250005009864	0	39	0.0	-59.76	298.12	-0.18	-59.94
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009865	0	37	-1.0	-44.21	290.71	-1.52	-45.73
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009865	1	38	0.0	-43.41	291.84	-1.22	-44.63
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009866	0	40	-1.0	-48.38	311.79	-1.23	-49.61
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009866	1	41	0.0	-45.33	313.33	-0.67	-46.00
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009867	0	38	0.0	-76.89	308.53	-1.43	-78.32
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009868	0	35	-1.0	-47.63	290.38	-6.36	-53.99
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009869	0	34	-1.0	-50.79	282.48	-2.52	-53.31
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009869	1	35	0.0	-48.88	283.62	-2.21	-51.09
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009870	0	35	-1.0	-55.88	293.57	0.21	-55.67
NOCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009871	0	29	-1.0	-55.90	254.32	-2.73	-58.63
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009872	0	40	-1.0	-51.10	313.02	-1.09	-52.19
NC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCCC1	REAL250005009873	0	38	-1.0	-47.06	295.15	-1.31	-48.37
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCCC1	REAL250005009873	1	39	0.0	-51.37	299.06	-1.11	-52.48
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009874	0	41	0.0	-78.71	330.03	-0.65	-79.36
NC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250005009875	0	32	-1.0	-52.82	271.48	-2.41	-55.23
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009876	0	35	0.0	-60.59	287.28	-1.14	-61.73
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005009877	0	37	0.0	-47.20	298.11	-0.15	-47.35
CC(N)(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CC1	REAL250005009878	0	38	-1.0	-53.26	307.27	-0.93	-54.19
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CC1	REAL250005009878	1	39	0.0	-54.56	309.60	-0.65	-55.21
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009879	0	35	0.0	-47.01	282.68	-2.19	-49.20
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009880	0	40	-1.0	-45.99	311.48	-1.09	-47.08
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009880	1	41	0.0	-47.55	312.67	-0.79	-48.34
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CC[NH2+]C1	REAL250005009881	0	36	0.0	-65.87	288.88	-0.94	-66.81
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009882	0	36	0.0	-70.53	302.95	-5.15	-75.68
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009882	1	35	-1.0	-51.17	299.65	-5.56	-56.73
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009883	0	39	0.0	-46.05	319.15	0.72	-45.33
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009884	0	39	0.0	-57.12	319.02	0.44	-56.68
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009885	0	38	0.0	-44.17	304.58	-0.34	-44.51
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009886	0	41	0.0	-57.26	326.13	0.25	-57.01
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009887	0	36	0.0	-44.06	297.46	-0.12	-44.18
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@H]1CCCC[NH2+]1	REAL250005009888	0	39	0.0	-44.60	306.63	0.06	-44.54
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009889	0	35	0.0	-46.44	282.61	-1.17	-47.61
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009890	0	37	-1.0	-50.77	298.61	-1.58	-52.35
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009890	1	38	0.0	-48.99	299.66	-1.28	-50.27
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1CCC[NH2+]1	REAL250005009891	0	36	0.0	-41.58	280.52	-0.83	-42.41
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1CCCC[NH2+]1	REAL250005009892	0	39	0.0	-45.02	307.14	0.00	-45.02
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009893	0	37	-1.0	-51.32	297.27	-1.92	-53.24
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009893	1	38	0.0	-49.07	299.73	-1.28	-50.35
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009894	0	40	-1.0	-50.90	316.60	-0.93	-51.83
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009894	1	41	0.0	-49.20	317.77	-0.64	-49.84
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005009895	0	37	0.0	-76.39	300.80	-0.16	-76.55
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009896	0	39	0.0	-43.41	307.77	0.01	-43.40
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1C[NH2+]CCO1	REAL250005009897	0	37	0.0	-70.40	298.75	-1.51	-71.91
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CNCCO1	REAL250005009897	1	36	-1.0	-57.48	295.55	-2.87	-60.35
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009898	0	35	0.0	-46.16	287.41	-0.84	-47.00
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250005009899	0	36	0.0	-71.35	291.65	-1.79	-73.14
CCCC(N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009900	0	37	-1.0	-44.47	296.09	-1.70	-46.17
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009900	1	38	0.0	-43.68	297.23	-1.40	-45.08
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CSCN1	REAL250005009901	0	33	-1.0	-50.82	284.85	-2.40	-53.22
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1CSC[NH2+]1	REAL250005009901	1	34	0.0	-43.33	287.58	-0.93	-44.26
COCCC(N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009902	0	38	-1.0	-48.77	306.31	-3.43	-52.20
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009902	1	39	0.0	-45.88	309.40	-3.10	-48.98
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009903	0	35	0.0	-40.93	274.79	-1.11	-42.04
CCCCC(N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009904	0	40	-1.0	-47.86	315.64	-0.95	-48.81
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009904	1	41	0.0	-43.71	318.73	-0.62	-44.33
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009905	0	35	0.0	-60.19	275.11	-2.26	-62.45
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC[NH2+]C1	REAL250005009906	0	39	0.0	-65.38	307.32	-0.52	-65.90
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009907	0	35	0.0	-47.02	282.68	-2.19	-49.21
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009908	0	35	0.0	-46.67	282.69	-2.19	-48.86
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009909	0	41	0.0	-44.28	314.88	-0.77	-45.05
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C=N1	REAL250005009910	0	34	-1.0	-57.63	293.75	-0.99	-58.62
NC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCC1	REAL250005009911	0	35	-1.0	-46.42	278.97	-1.91	-48.33
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCC1	REAL250005009911	1	36	0.0	-57.31	289.04	-1.67	-58.98
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1COCCN1	REAL250005009912	0	36	-1.0	-52.52	294.55	-3.72	-56.24
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCC[NH2+]1	REAL250005009913	0	39	0.0	-52.96	306.70	-0.03	-52.99
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1COCCN1	REAL250005009914	0	36	-1.0	-45.98	286.44	-3.70	-49.68
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009915	0	36	0.0	-67.12	299.33	-2.66	-69.78
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009916	0	41	0.0	-68.48	321.49	-1.02	-69.50
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009917	0	38	0.0	-70.25	305.01	-1.49	-71.74
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009918	0	38	0.0	-38.90	290.16	-1.55	-40.45
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1(F)CC[NH2+]C1	REAL250005009919	0	36	0.0	-61.44	294.63	-0.95	-62.39
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009920	0	34	-1.0	-54.35	280.46	-2.56	-56.91
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009920	1	35	0.0	-48.73	283.55	-2.23	-50.96
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CC1	REAL250005009921	0	39	0.0	-45.39	312.62	-0.65	-46.04
COCC(N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009922	0	35	-1.0	-43.63	287.57	-4.24	-47.87
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009923	0	34	-1.0	-46.26	283.40	-2.11	-48.37
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009924	0	41	0.0	-73.84	311.98	-1.09	-74.93
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C[NH2+]C1	REAL250005009925	0	36	0.0	-53.63	290.81	-1.28	-54.91
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009926	0	36	0.0	-68.88	298.04	-2.90	-71.78
C#CCNCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009927	0	33	-1.0	-54.60	290.18	-1.71	-56.31
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009927	1	34	0.0	-48.21	293.16	-0.35	-48.56
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009928	0	41	0.0	-45.46	326.69	0.60	-44.86
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCC1	REAL250005009929	0	39	0.0	-54.61	305.20	0.06	-54.55
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009930	0	38	0.0	-39.35	296.47	-0.27	-39.62
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009931	0	41	0.0	-39.02	317.97	0.49	-38.53
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009932	0	39	0.0	-42.78	314.34	0.41	-42.37
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009933	0	39	0.0	-63.51	299.87	-0.19	-63.70
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1C[NH2+]CCO1	REAL250005009934	0	37	0.0	-70.09	298.65	-1.52	-71.61
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1CNCCO1	REAL250005009934	1	36	-1.0	-57.31	295.62	-2.86	-60.17
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=N1	REAL250005009935	0	34	-1.0	-61.97	294.81	-1.10	-63.07
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCC1	REAL250005009936	0	39	0.0	-48.86	307.58	-1.07	-49.93
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009937	0	38	-1.0	-54.42	313.59	-1.03	-55.45
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009937	1	39	0.0	-47.95	316.73	-0.72	-48.67
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C=N1	REAL250005009938	0	33	-1.0	-60.19	289.44	-2.97	-63.16
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@H]1C[NH2+]CCO1	REAL250005009939	0	37	0.0	-62.87	290.35	-1.49	-64.36
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@H]1CNCCO1	REAL250005009939	1	36	-1.0	-57.44	295.87	-2.89	-60.33
NC(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CCC1	REAL250005009940	0	38	-1.0	-55.33	309.06	-1.25	-56.58
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CCC1	REAL250005009940	1	39	0.0	-49.84	311.91	-0.99	-50.83
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009941	0	38	0.0	-55.33	296.85	-0.38	-55.71
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009942	0	38	0.0	-40.54	293.59	-0.43	-40.97
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250005009943	0	36	0.0	-71.32	291.91	-1.78	-73.10
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009944	0	38	0.0	-67.31	299.22	-1.70	-69.01
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)N=C1	REAL250005009945	0	34	-1.0	-63.58	294.59	-1.97	-65.55
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009946	0	41	0.0	-71.71	330.28	0.45	-71.26
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1CSCN1	REAL250005009947	0	33	-1.0	-48.26	285.06	-2.33	-50.59
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@@H]1CSC[NH2+]1	REAL250005009947	1	34	0.0	-45.10	289.64	-0.95	-46.05
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009948	0	39	0.0	-46.85	309.19	-0.17	-47.02
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009949	0	35	-1.0	-53.52	298.26	-6.40	-59.92
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009950	0	37	0.0	-45.12	295.24	-3.59	-48.71
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009951	0	39	0.0	-44.75	315.59	-3.06	-47.81
NC(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CC1	REAL250005009952	0	35	-1.0	-55.40	292.07	-1.80	-57.20
[NH3+]C(C(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CC1	REAL250005009952	1	36	0.0	-50.26	290.92	-1.28	-51.54
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009953	0	38	0.0	-66.76	296.39	-1.64	-68.40
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009954	0	35	0.0	-46.33	282.69	-1.16	-47.49
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250005009955	0	36	0.0	-55.66	293.51	-0.28	-55.94
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009956	0	40	-1.0	-54.42	323.53	-0.99	-55.41
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009956	1	41	0.0	-49.16	326.62	-0.66	-49.82
NC1=CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)=CC=N1	REAL250005009957	0	34	-1.0	-56.43	294.07	-0.98	-57.41
CC1(C(N)C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250005009958	0	38	-1.0	-51.88	310.89	-1.48	-53.36
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250005009959	0	39	0.0	-71.78	308.38	-1.16	-72.94
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CC[NH2+]C1	REAL250005009960	0	34	0.0	-72.29	282.84	-1.07	-73.36
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1=CCC[NH2+]C1	REAL250005009961	0	37	0.0	-72.21	298.01	-0.18	-72.39
C=CCC(N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009962	0	35	-1.0	-44.29	287.91	-1.95	-46.24
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009962	1	36	0.0	-43.31	288.97	-1.62	-44.93
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009963	0	35	-1.0	-57.06	287.71	-5.54	-62.60
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009964	0	35	-1.0	-57.06	287.71	-5.54	-62.60
O=C([N-]S(=O)(=O)C1CC2CCC1O2)[C@H]1CCC[NH2+]C1	REAL250005009965	0	39	0.0	-67.27	306.54	-0.21	-67.48
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009966	0	36	0.0	-79.96	310.06	-1.64	-81.60
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CC1	REAL250005009967	0	39	0.0	-44.68	308.44	-0.44	-45.12
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2)C1CC1	REAL250005009968	0	39	0.0	-45.35	312.70	-0.63	-45.98
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009969	0	40	-1.0	-49.32	302.94	-1.37	-50.69
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009969	1	41	0.0	-47.15	305.11	-1.02	-48.17
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009970	0	39	0.0	-72.77	320.29	-2.82	-75.59
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009971	0	39	0.0	-65.96	308.15	-0.95	-66.91
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C1	REAL250005009972	0	39	0.0	-79.35	313.18	-1.06	-80.41
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CCC1	REAL250005009973	0	39	0.0	-58.42	307.90	-1.26	-59.68
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009974	0	41	0.0	-69.08	323.46	-0.67	-69.75
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC1	REAL250005009975	0	39	0.0	-69.76	313.93	-0.77	-70.53
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009976	0	38	0.0	-58.18	308.96	-0.29	-58.47
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009977	0	38	-1.0	-57.13	311.01	-3.36	-60.49
NC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC=CC1	REAL250005009978	0	36	-1.0	-46.72	287.69	-1.43	-48.15
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC=CC1	REAL250005009978	1	37	0.0	-49.77	291.13	-1.18	-50.95
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009979	0	35	0.0	-65.27	285.68	-2.11	-67.38
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009980	0	39	0.0	-57.57	321.76	0.27	-57.30
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009981	0	32	-1.0	-55.75	275.29	-2.00	-57.75
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009982	0	39	0.0	-61.57	301.57	-1.25	-62.82
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3CC4CCC3O4)C[C@@H]12	REAL250005009983	0	37	0.0	-67.41	295.77	-1.05	-68.46
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009984	0	32	-1.0	-55.81	275.23	-2.03	-57.84
NOCCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009985	0	35	-1.0	-55.65	296.77	-2.18	-57.83
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009986	0	35	-1.0	-52.06	294.88	-4.24	-56.30
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009987	0	41	0.0	-45.63	317.88	-0.87	-46.50
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009988	0	41	0.0	-44.63	315.36	-0.77	-45.40
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009989	0	35	-1.0	-57.95	290.69	-1.28	-59.23
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009990	0	38	0.0	-46.15	301.21	-1.37	-47.52
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009991	0	38	0.0	-45.78	301.13	-1.39	-47.17
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009992	0	39	0.0	-52.89	299.82	-1.21	-54.10
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009993	0	31	-1.0	-49.48	267.80	-3.20	-52.68
CCOCC(N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009994	0	38	-1.0	-45.84	308.91	-3.21	-49.05
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009995	0	37	-1.0	-54.53	301.97	-1.79	-56.32
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009995	1	38	0.0	-49.21	305.11	-1.43	-50.64
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009996	0	38	0.0	-67.92	300.86	-1.60	-69.52
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009997	0	39	0.0	-47.09	305.48	-0.70	-47.79
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005009998	0	33	0.0	-68.13	276.27	-2.27	-70.40
CC1(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)CC([NH3+])C1	REAL250005009999	0	39	0.0	-72.45	310.19	-1.27	-73.72
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3CC4CCC3O4)C[C@H]12	REAL250005010000	0	37	0.0	-74.94	294.59	-1.01	-75.95
O=C([N-]S(=O)(=O)C1CC2CCC1O2)C1C=CC[NH2+]C1	REAL250005010001	0	37	0.0	-62.98	297.88	-0.36	-63.34
CC1CC(C(=O)[N-]S(=O)(=O)C2CC3CCC2O3)C[NH2+]1	REAL250005010002	0	39	0.0	-61.22	308.83	-0.33	-61.55
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250005010003	0	42	-1.0	-49.00	344.25	-2.15	-51.15
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005010003	1	43	0.0	-45.21	347.29	-1.79	-47.00
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250005010004	0	42	-1.0	-45.61	346.21	-2.09	-47.70
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005010004	1	43	0.0	-47.05	346.20	-1.59	-48.64
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010005	0	43	0.0	-42.94	347.59	-1.50	-44.44
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005010006	0	41	0.0	-40.84	332.99	-0.80	-41.64
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010007	0	43	0.0	-42.91	347.74	-1.45	-44.36
COCC(COC)S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005010008	0	39	0.0	-50.39	323.30	-1.36	-51.75
C=CCCC(N)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010009	0	40	-1.0	-45.39	341.68	-2.07	-47.46
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010009	1	41	0.0	-46.77	342.81	-1.77	-48.54
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005010010	0	41	0.0	-57.26	328.95	-1.29	-58.55
COCC(COC)S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005010011	0	40	0.0	-68.66	325.67	-2.48	-71.14
COCC(COC)S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005010012	0	38	0.0	-49.40	320.25	-2.56	-51.96
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005010013	0	40	0.0	-61.72	324.14	-2.56	-64.28
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005010014	0	39	0.0	-80.33	327.80	-2.05	-82.38
COCC(COC)S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005010015	0	41	0.0	-46.56	334.79	-1.57	-48.13
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C(COC)COC)C1	REAL250005010016	0	41	0.0	-60.54	337.97	-0.86	-61.40
COCC(COC)S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250005010017	0	41	0.0	-70.01	338.31	-3.11	-73.12
COCC(COC)S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005010018	0	41	0.0	-59.84	338.77	-1.90	-61.74
COCC(COC)S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005010019	0	41	0.0	-71.51	338.03	-1.90	-73.41
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005010020	0	41	0.0	-40.90	328.80	-1.83	-42.73
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005010021	0	38	0.0	-57.56	317.01	-2.45	-60.01
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005010022	0	39	0.0	-44.44	322.28	-0.86	-45.30
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005010023	0	39	0.0	-48.47	319.80	-2.77	-51.24
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005010024	0	39	0.0	-42.66	317.34	-1.24	-43.90
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005010025	0	38	0.0	-42.63	313.36	-1.67	-44.30
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005010026	0	41	0.0	-66.48	331.72	-1.04	-67.52
COCC(COC)S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005010027	0	37	0.0	-66.73	312.13	-3.05	-69.78
COCC(COC)S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005010028	0	41	0.0	-62.06	331.58	-1.08	-63.14
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)N	REAL250005010029	0	33	-1.0	-45.11	286.88	-4.19	-49.30
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005010029	1	34	0.0	-46.84	289.80	-3.80	-50.64
COCC(COC)S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250005010030	0	39	-1.0	-48.59	321.66	-2.45	-51.04
COCC(COC)S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005010030	1	40	0.0	-46.16	323.85	-2.45	-48.61
COCC(COC)S(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250005010031	0	42	-1.0	-45.64	346.21	-2.09	-47.73
COCC(COC)S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005010031	1	43	0.0	-47.06	346.20	-1.59	-48.65
COCC(COC)S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005010032	0	40	0.0	-71.92	333.62	-2.26	-74.18
COCC(COC)S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250005010033	0	37	-1.0	-50.10	320.81	-7.23	-57.33
CC[C@H](N)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010034	0	36	-1.0	-48.73	305.42	-3.43	-52.16
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010034	1	37	0.0	-45.49	308.50	-3.10	-48.59
COCC(COC)S(=O)(=O)[N-]C(=O)CON	REAL250005010035	0	31	-1.0	-50.10	279.27	-3.60	-53.70
C[NH2+]CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010036	0	34	0.0	-44.16	290.67	-2.56	-46.72
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250005010037	0	42	-1.0	-49.21	336.04	-2.01	-51.22
COCC(COC)S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250005010038	0	40	-1.0	-51.16	328.38	-2.22	-53.38
COCC(COC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005010038	1	41	0.0	-53.90	332.40	-2.02	-55.92
COCC(COC)S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005010039	0	43	0.0	-73.95	354.99	-1.52	-75.47
COCC(COC)S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005010040	0	34	-1.0	-48.73	296.13	-3.26	-51.99
C[NH2+]CCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010041	0	37	0.0	-56.47	312.38	-1.97	-58.44
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005010042	0	39	0.0	-43.52	322.68	-1.03	-44.55
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250005010043	0	40	-1.0	-50.41	330.86	-1.90	-52.31
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005010043	1	41	0.0	-50.17	334.48	-1.54	-51.71
COCC(COC)S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005010044	0	37	0.0	-43.79	307.65	-3.06	-46.85
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010045	0	42	-1.0	-49.85	342.96	-2.10	-51.95
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010045	1	43	0.0	-49.89	345.31	-1.73	-51.62
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005010046	0	38	0.0	-55.63	312.74	-1.89	-57.52
COCC(COC)S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005010047	0	38	0.0	-66.32	328.04	-5.98	-72.30
COCC(COC)S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250005010047	1	37	-1.0	-46.13	324.61	-6.43	-52.56
COCC(COC)S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005010048	0	41	0.0	-42.72	344.03	-0.16	-42.88
COCC(COC)S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005010049	0	41	0.0	-53.02	343.90	-0.44	-53.46
COCC(COC)S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005010050	0	40	0.0	-40.74	329.66	-1.15	-41.89
COCC(COC)S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005010051	0	43	0.0	-53.11	351.22	-0.58	-53.69
COCC(COC)S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005010052	0	38	0.0	-40.69	322.48	-0.96	-41.65
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005010053	0	33	-1.0	-48.43	286.88	-4.19	-52.62
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005010053	1	34	0.0	-46.87	289.67	-3.85	-50.72
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005010054	0	41	0.0	-41.61	332.03	-0.91	-42.52
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010055	0	37	0.0	-43.00	307.56	-2.04	-45.04
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250005010056	0	39	-1.0	-45.93	322.74	-2.74	-48.67
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005010056	1	40	0.0	-45.77	324.75	-2.12	-47.89
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005010057	0	38	0.0	-42.58	313.40	-1.65	-44.23
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005010058	0	41	0.0	-41.62	332.03	-0.91	-42.53
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005010059	0	33	-1.0	-48.42	286.75	-4.23	-52.65
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005010059	1	34	0.0	-47.10	290.19	-3.87	-50.97
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250005010060	0	39	-1.0	-49.40	320.27	-2.82	-52.22
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005010060	1	40	0.0	-46.20	323.44	-2.46	-48.66
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010061	0	42	-1.0	-45.47	341.55	-1.82	-47.29
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010061	1	43	0.0	-45.80	342.77	-1.49	-47.29
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005010062	0	39	0.0	-71.24	325.62	-1.00	-72.24
COCC(COC)S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005010063	0	41	0.0	-40.29	333.10	-0.78	-41.07
COCC(COC)S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005010064	0	39	0.0	-65.08	323.78	-2.36	-67.44
COCC(COC)S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250005010064	1	38	-1.0	-51.57	320.47	-3.76	-55.33
CC[NH2+]CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010065	0	37	0.0	-42.74	312.51	-1.67	-44.41
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005010066	0	38	0.0	-66.59	316.94	-2.62	-69.21
CCCC(N)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010067	0	39	-1.0	-45.42	328.87	-2.63	-48.05
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010067	1	40	0.0	-45.93	330.00	-2.33	-48.26
COCC(COC)S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250005010068	0	35	-1.0	-43.66	311.29	-3.21	-46.87
COCC(COC)S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005010068	1	36	0.0	-43.73	313.18	-1.84	-45.57
COCCC(N)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010069	0	40	-1.0	-46.37	341.04	-4.35	-50.72
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010069	1	41	0.0	-48.17	342.18	-4.04	-52.21
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010070	0	37	0.0	-43.02	307.57	-2.05	-45.07
CCCCC(N)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010071	0	42	-1.0	-48.74	348.41	-1.88	-50.62
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010071	1	43	0.0	-45.84	351.65	-1.51	-47.35
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005010072	0	37	0.0	-62.13	307.90	-3.21	-65.34
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005010073	0	41	0.0	-56.71	332.25	-1.33	-58.04
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005010074	0	37	0.0	-43.68	307.65	-3.06	-46.74
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005010075	0	37	0.0	-43.81	307.65	-3.06	-46.87
COCC(COC)S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005010076	0	43	0.0	-42.78	342.75	-1.76	-44.54
COCC(COC)S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005010077	0	37	-1.0	-47.44	312.41	-2.80	-50.24
COCC(COC)S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005010077	1	38	0.0	-53.36	313.85	-2.53	-55.89
COCC(COC)S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250005010078	0	38	-1.0	-47.46	320.58	-4.50	-51.96
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005010079	0	41	0.0	-48.44	331.72	-0.86	-49.30
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250005010080	0	38	-1.0	-47.52	320.44	-4.56	-52.08
COCC(COC)S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005010081	0	38	0.0	-62.83	324.43	-3.49	-66.32
COCC(COC)S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005010082	0	43	0.0	-63.83	346.49	-1.87	-65.70
COCC(COC)S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005010083	0	40	0.0	-65.82	329.96	-2.36	-68.18
COCC(COC)S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005010084	0	40	0.0	-41.14	322.93	-2.48	-43.62
COCC(COC)S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005010085	0	38	0.0	-55.86	318.85	-1.86	-57.72
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010086	0	36	-1.0	-45.32	307.51	-3.35	-48.67
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010086	1	37	0.0	-45.55	308.50	-3.10	-48.65
COCC(COC)S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005010087	0	41	0.0	-41.69	333.53	-1.27	-42.96
COCC(N)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010088	0	37	-1.0	-44.58	320.34	-5.18	-49.76
COCC(COC)S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005010089	0	43	0.0	-69.35	337.07	-1.92	-71.27
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005010090	0	38	0.0	-55.69	315.38	-2.12	-57.81
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250005010091	0	38	0.0	-64.30	323.06	-3.74	-68.04
C#CCNCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010092	0	35	-1.0	-49.01	315.12	-2.59	-51.60
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010092	1	36	0.0	-44.82	318.11	-1.22	-46.04
COCC(COC)S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005010093	0	43	0.0	-42.05	351.78	-0.23	-42.28
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(COC)COC)CCC1	REAL250005010094	0	41	0.0	-50.29	330.11	-0.84	-51.13
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010095	0	40	0.0	-41.40	329.25	-1.22	-42.62
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010096	0	43	0.0	-40.94	350.87	-0.39	-41.33
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005010097	0	41	0.0	-39.32	339.23	-0.49	-39.81
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005010098	0	41	0.0	-65.01	333.14	-1.05	-66.06
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005010099	0	39	0.0	-65.16	323.64	-2.39	-67.55
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250005010099	1	38	-1.0	-51.73	320.45	-3.75	-55.48
COCC(COC)S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005010100	0	41	0.0	-44.60	331.24	-2.01	-46.61
COCC(COC)S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250005010101	0	40	-1.0	-48.68	338.48	-1.92	-50.60
COCC(COC)S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005010101	1	41	0.0	-45.69	339.95	-1.55	-47.24
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005010102	0	39	0.0	-65.11	323.78	-2.34	-67.45
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250005010102	1	38	-1.0	-51.52	320.46	-3.75	-55.27
COCC(COC)S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250005010103	0	40	-1.0	-49.15	333.50	-2.07	-51.22
COCC(COC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005010103	1	41	0.0	-46.68	336.54	-1.70	-48.38
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010104	0	40	0.0	-57.22	329.63	-1.34	-58.56
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010105	0	40	0.0	-42.59	326.50	-1.32	-43.91
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005010106	0	38	0.0	-65.36	316.23	-2.71	-68.07
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005010107	0	40	0.0	-63.14	324.17	-2.58	-65.72
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010108	0	43	0.0	-66.84	355.38	-0.38	-67.22
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250005010109	0	35	-1.0	-43.09	310.02	-3.23	-46.32
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005010109	1	36	0.0	-43.69	313.32	-1.81	-45.50
COCC(COC)S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005010110	0	41	0.0	-44.91	328.64	-0.99	-45.90
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250005010111	0	37	-1.0	-50.08	320.68	-7.27	-57.35
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005010112	0	39	0.0	-41.35	319.85	-4.42	-45.77
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250005010113	0	41	0.0	-41.80	340.54	-3.94	-45.74
COCC(COC)S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005010114	0	37	-1.0	-49.31	312.88	-2.49	-51.80
COCC(COC)S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005010114	1	38	0.0	-45.88	319.33	-2.17	-48.05
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005010115	0	40	0.0	-68.35	329.16	-2.59	-70.94
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010116	0	37	0.0	-43.01	307.56	-2.05	-45.06
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C(COC)COC)CC1	REAL250005010117	0	38	0.0	-50.60	320.47	-1.55	-52.15
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010118	0	42	-1.0	-45.48	350.37	-1.85	-47.33
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010118	1	43	0.0	-45.93	351.50	-1.55	-47.48
COCC(COC)S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250005010119	0	40	-1.0	-49.54	334.48	-2.37	-51.91
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005010120	0	41	0.0	-69.32	333.94	-2.08	-71.40
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005010121	0	36	0.0	-67.08	307.83	-1.90	-68.98
COCC(COC)S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005010122	0	39	0.0	-66.79	322.90	-1.06	-67.85
C=CCC(N)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010123	0	37	-1.0	-48.56	318.80	-2.86	-51.42
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010123	1	38	0.0	-43.28	322.94	-2.53	-45.81
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005010124	0	37	-1.0	-47.54	314.61	-6.36	-53.90
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005010125	0	37	-1.0	-47.54	314.61	-6.36	-53.90
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005010126	0	41	0.0	-62.40	331.59	-1.08	-63.48
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005010127	0	41	0.0	-41.81	333.39	-1.31	-43.12
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005010128	0	41	0.0	-41.80	334.03	-1.28	-43.08
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250005010129	0	42	-1.0	-47.23	337.18	-2.18	-49.41
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005010129	1	43	0.0	-49.70	338.03	-1.90	-51.60
COCC(COC)S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005010130	0	41	0.0	-67.92	345.25	-3.70	-71.62
COCC(COC)S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005010131	0	41	0.0	-67.98	340.92	-1.88	-69.86
COCC(COC)S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005010132	0	41	0.0	-70.11	337.74	-1.92	-72.03
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005010133	0	41	0.0	-55.04	332.81	-2.15	-57.19
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010134	0	43	0.0	-64.60	348.56	-1.50	-66.10
COCC(COC)S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005010135	0	41	0.0	-65.00	338.90	-1.65	-66.65
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010136	0	40	0.0	-54.03	334.06	-1.12	-55.15
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250005010137	0	40	-1.0	-47.99	337.98	-4.15	-52.14
COCC(COC)S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250005010138	0	38	-1.0	-47.72	321.02	-2.36	-50.08
COCC(COC)S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005010138	1	39	0.0	-52.28	324.45	-2.10	-54.38
COCC(COC)S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005010139	0	37	0.0	-67.26	318.60	-2.99	-70.25
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010140	0	41	0.0	-53.69	346.71	-0.60	-54.29
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250005010141	0	34	-1.0	-50.19	300.18	-2.90	-53.09
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005010142	0	41	0.0	-56.32	331.69	-1.93	-58.25
COCC(COC)S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005010143	0	39	0.0	-68.55	329.11	-1.96	-70.51
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250005010144	0	34	-1.0	-50.12	300.18	-2.90	-53.02
COCC(COC)S(=O)(=O)[N-]C(=O)CCCON	REAL250005010145	0	37	-1.0	-49.98	321.72	-3.05	-53.03
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250005010146	0	37	-1.0	-46.63	319.96	-5.07	-51.70
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005010147	0	43	0.0	-41.46	339.84	-1.65	-43.11
COCC(COC)S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005010148	0	43	0.0	-41.30	340.25	-1.66	-42.96
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250005010149	0	37	-1.0	-52.10	315.64	-2.15	-54.25
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010150	0	40	0.0	-42.87	326.23	-2.21	-45.08
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010151	0	40	0.0	-42.91	326.09	-2.26	-45.17
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005010152	0	41	0.0	-55.00	333.13	-2.12	-57.12
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005010153	0	33	-1.0	-42.32	293.23	-4.09	-46.41
CCOCC(N)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010154	0	40	-1.0	-44.76	342.20	-4.20	-48.96
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010155	0	39	-1.0	-48.76	326.91	-2.66	-51.42
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C(COC)COC	REAL250005010155	1	40	0.0	-45.90	330.13	-2.28	-48.18
COCC(COC)S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005010156	0	41	0.0	-49.42	333.95	-1.60	-51.02
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005010157	0	35	0.0	-63.95	300.98	-3.09	-67.04
COCC(COC)S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005010158	0	41	0.0	-68.08	335.56	-2.13	-70.21
COCC(COC)S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005010159	0	39	0.0	-76.88	327.99	-1.89	-78.77
COCC(COC)S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005010160	0	39	0.0	-58.86	323.07	-1.25	-60.11
COCC(COC)S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005010161	0	41	0.0	-59.17	334.18	-1.13	-60.30
CC(C)C[C@H](C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010162	0	38	0.0	-54.26	308.29	-3.43	-57.69
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010163	0	31	-1.0	-45.01	273.90	-5.14	-50.15
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010163	1	32	0.0	-46.78	276.19	-4.59	-51.37
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010164	0	31	-1.0	-44.89	273.74	-5.17	-50.06
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010164	1	32	0.0	-44.04	276.84	-4.83	-48.87
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010165	0	32	0.0	-41.87	277.27	-4.44	-46.31
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010166	0	30	0.0	-39.54	262.70	-3.83	-43.37
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010167	0	32	0.0	-42.81	277.27	-4.45	-47.26
[NH3+]C1CC2CC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)CC12	REAL250005010168	0	34	0.0	-75.37	287.13	-3.99	-79.36
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010169	0	33	0.0	-37.61	279.20	-3.09	-40.70
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)[C@H]2C[C@H]21	REAL250005010170	0	31	0.0	-68.99	273.80	-4.39	-73.38
NC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC2CCC1CC2	REAL250005010171	0	36	-1.0	-48.54	291.61	-3.83	-52.37
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC2CCC1CC2	REAL250005010171	1	37	0.0	-48.47	294.24	-3.49	-51.96
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)CCCC1	REAL250005010172	0	32	-1.0	-85.89	272.76	-3.28	-89.17
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250005010172	1	33	0.0	-45.11	276.18	-3.26	-48.37
NC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1F	REAL250005010173	0	29	-1.0	-45.85	278.07	-4.11	-49.96
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C12CCC1CC[NH2+]2	REAL250005010174	0	30	-1.0	-82.80	263.25	-3.50	-86.30
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CCC1CC[NH2+]2	REAL250005010174	1	31	0.0	-44.24	266.67	-3.49	-47.73
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(N)=N1	REAL250005010175	0	26	-1.0	-48.29	254.73	-5.10	-53.39
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C12CC(C1)C[NH2+]2	REAL250005010176	0	27	-1.0	-86.65	249.38	-4.41	-91.06
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CC(C1)C[NH2+]2	REAL250005010176	1	28	0.0	-45.58	253.00	-4.42	-50.00
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C12CCC(C[NH2+]1)C2	REAL250005010177	0	30	-1.0	-84.53	264.33	-3.81	-88.34
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CCC(C[NH2+]1)C2	REAL250005010177	1	31	0.0	-43.62	267.76	-3.77	-47.39
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CC1C[NH2+]CCC2	REAL250005010178	0	34	0.0	-64.83	282.29	-2.48	-67.31
[NH3+]C1CCC2(CC2C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010179	0	37	0.0	-69.36	311.15	-3.13	-72.49
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010180	0	29	-1.0	-44.86	269.55	-5.11	-49.97
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010180	1	30	0.0	-45.33	272.64	-4.78	-50.11
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010181	0	35	0.0	-42.03	298.77	-3.66	-45.69
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)S1	REAL250005010182	0	27	0.0	-77.55	270.80	-4.70	-82.25
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010183	0	35	0.0	-42.92	298.77	-3.67	-46.59
N#CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC[NH2+]CC1	REAL250005010184	0	34	0.0	-63.30	296.57	-3.24	-66.54
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010185	0	33	0.0	-57.97	285.60	-3.09	-61.06
O=C(CC1CSCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010186	0	31	0.0	-41.03	278.87	-3.33	-44.36
O=C(CC1CC2CCC(C1)[NH2+]2)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010187	0	37	0.0	-64.09	283.77	-3.04	-67.13
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010188	0	30	0.0	-51.74	262.25	-4.16	-55.90
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CCC[NH2+]CC1	REAL250005010189	0	31	0.0	-68.95	267.46	-3.25	-72.20
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010190	0	35	0.0	-48.60	285.67	-4.73	-53.33
CC1([NH3+])CCCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010191	0	36	0.0	-44.65	284.30	-4.08	-48.73
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010192	0	33	0.0	-57.13	278.33	-3.91	-61.04
NC1=CC=CC=C1CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010193	0	32	-1.0	-44.44	293.86	-2.47	-46.91
COCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]C1	REAL250005010194	0	34	0.0	-53.32	292.69	-4.85	-58.17
N#CCCCCC(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010195	0	32	-1.0	-50.49	299.09	-4.37	-54.86
N#CCCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010195	1	33	0.0	-56.24	302.18	-4.04	-60.28
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010196	0	28	0.0	-75.14	257.48	-5.06	-80.20
CN1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)NCC1=O	REAL250005010197	0	30	-1.0	-42.10	275.67	-7.22	-49.32
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=N[N-]N=C1	REAL250005010198	0	29	-1.0	-91.65	260.98	-4.66	-96.31
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010198	1	30	0.0	-45.47	264.32	-4.61	-50.08
CC(C)C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C(C)[NH3+]	REAL250005010199	0	35	0.0	-44.34	282.55	-3.82	-48.16
CC(C)C([NH3+])C(C)(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010200	0	38	0.0	-43.12	292.56	-3.34	-46.46
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010201	0	29	-1.0	-43.80	279.55	-5.13	-48.93
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010201	1	30	0.0	-51.10	280.68	-4.82	-55.92
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010202	0	33	0.0	-65.71	278.28	-4.43	-70.14
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC12CCC[NH2+]C2	REAL250005010203	0	34	0.0	-47.71	290.88	-2.79	-50.50
CCC1(C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)CCC[NH2+]1	REAL250005010204	0	32	-1.0	-83.27	273.72	-2.96	-86.23
CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC[NH2+]1	REAL250005010204	1	33	0.0	-44.08	277.15	-2.94	-47.02
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010205	0	30	0.0	-57.81	267.54	-3.90	-61.71
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CO1	REAL250005010206	0	27	0.0	-74.11	262.57	-5.72	-79.83
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CO1	REAL250005010206	1	26	-1.0	-48.72	258.96	-6.11	-54.83
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010207	0	26	-1.0	-44.44	249.59	-5.61	-50.05
[NH3+]CCCSCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010208	0	33	0.0	-72.99	308.02	-3.93	-76.92
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010209	0	30	0.0	-67.32	268.03	-6.05	-73.37
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010210	0	30	0.0	-42.98	264.99	-4.83	-47.81
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)(C1)C2	REAL250005010211	0	31	0.0	-79.24	278.58	-4.34	-83.58
NC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC2(CCC2)C1	REAL250005010212	0	33	-1.0	-43.95	290.91	-3.98	-47.93
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC2(CCC2)C1	REAL250005010212	1	34	0.0	-45.45	290.35	-3.65	-49.10
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010213	0	32	0.0	-77.71	290.02	-2.71	-80.42
CC(C)CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010214	0	38	0.0	-46.07	301.85	-3.73	-49.80
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010215	0	33	0.0	-55.62	278.98	-3.37	-58.99
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@H]1C1CC[NH2+]CC1	REAL250005010216	0	37	0.0	-69.96	313.18	-1.94	-71.90
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010217	0	30	0.0	-68.28	267.71	-4.88	-73.16
O=C([N-]S(=O)(=O)C1=NNN=C1)C(F)C1CC[NH2+]C1	REAL250005010218	0	30	0.0	-59.98	266.24	-4.10	-64.08
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010219	0	31	0.0	-48.05	270.08	-6.87	-54.92
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010220	0	32	-1.0	-43.29	291.63	-6.37	-49.66
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010221	0	30	0.0	-37.58	258.32	-4.85	-42.43
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010222	0	33	0.0	-66.55	281.87	-4.43	-70.98
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010223	0	33	0.0	-46.05	270.99	-4.37	-50.42
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010224	0	33	0.0	-56.97	275.34	-4.63	-61.60
[NH3+][C@@H]1CCCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010225	0	36	0.0	-46.11	288.11	-3.89	-50.00
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010226	0	33	0.0	-66.28	282.99	-4.37	-70.65
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]1	REAL250005010227	0	33	0.0	-61.09	282.25	-3.39	-64.48
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=NC2=C1CCN2	REAL250005010228	0	29	-1.0	-46.71	271.66	-3.48	-50.19
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2C=CC1[NH2+]C2	REAL250005010229	0	32	0.0	-57.99	273.22	-3.34	-61.33
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1CCC(C2CC2)[NH2+]1	REAL250005010230	0	33	-1.0	-81.02	292.06	-2.50	-83.52
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC(C2CC2)[NH2+]1	REAL250005010230	1	34	0.0	-38.76	295.48	-2.49	-41.25
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)N1C=C(N)C=N1	REAL250005010231	0	32	-1.0	-47.46	295.07	-4.89	-52.35
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)N1C=CC(N)=N1	REAL250005010232	0	32	-1.0	-44.62	293.90	-3.98	-48.60
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1[NH2+]CC12CCCC2	REAL250005010233	0	33	-1.0	-94.73	284.18	-3.52	-98.25
O=C([N-]S(=O)(=O)C1=NNN=C1)C1[NH2+]CC12CCCC2	REAL250005010233	1	34	0.0	-48.04	287.45	-3.51	-51.55
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)C1	REAL250005010234	0	33	-1.0	-85.16	290.42	-5.00	-90.16
COC1C[NH2+]C(C)(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010234	1	34	0.0	-49.05	294.21	-5.06	-54.11
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010235	0	31	0.0	-61.94	269.01	-5.36	-67.30
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005010236	0	27	-1.0	-87.87	248.40	-3.91	-91.78
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005010236	1	28	0.0	-42.61	251.82	-3.92	-46.53
O=C(C=CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010237	0	34	0.0	-69.11	296.09	-2.73	-71.84
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@]12C[NH2+]C[C@@H]1CCO2	REAL250005010238	0	32	0.0	-54.89	276.55	-5.56	-60.45
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCOC1	REAL250005010239	0	34	0.0	-53.79	279.82	-5.31	-59.10
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010240	0	28	0.0	-46.13	249.44	-5.62	-51.75
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010241	0	26	-1.0	-40.80	266.66	-5.31	-46.11
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)OC(C[NH3+])=C1	REAL250005010242	0	30	0.0	-76.81	280.00	-5.01	-81.82
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)OC(CN)=C1	REAL250005010242	1	29	-1.0	-50.34	276.54	-5.42	-55.76
CN1N=CC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010243	0	30	0.0	-46.66	274.26	-5.58	-52.24
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010244	0	33	0.0	-52.30	295.27	-2.59	-54.89
O=C(CCC12CC(C1)C[NH2+]2)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010245	0	34	0.0	-56.79	292.71	-2.77	-59.56
NCC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=CO1	REAL250005010246	0	25	-1.0	-47.92	249.56	-9.62	-57.54
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=CO1	REAL250005010246	1	26	0.0	-56.86	253.03	-9.22	-66.08
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1(F)F	REAL250005010247	0	27	0.0	-58.17	258.02	-5.31	-63.48
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@]12CCC[C@@H]1[NH2+]CC2	REAL250005010248	0	34	0.0	-56.56	282.99	-3.14	-59.70
CC=C[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010249	0	34	0.0	-56.97	297.28	-2.90	-59.87
[NH3+][C@@H]1CCCC[C@@H]1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010250	0	36	0.0	-66.88	289.93	-3.51	-70.39
CN1N=CC(N)=C1CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010251	0	32	-1.0	-44.13	297.71	-4.97	-49.10
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005010252	0	28	0.0	-40.36	245.19	-4.12	-44.48
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010253	0	33	0.0	-53.54	282.98	-3.50	-57.04
[NH3+]CCCN1C=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250005010254	0	33	0.0	-84.45	304.47	-5.19	-89.64
O=C([N-]S(=O)(=O)C1=NNN=C1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005010255	0	31	0.0	-34.59	258.91	-2.85	-37.44
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005010256	0	31	0.0	-56.88	261.45	-3.95	-60.83
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250005010257	0	30	-1.0	-83.20	264.70	-3.32	-86.52
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@]12C[C@H]1CCC[NH2+]2	REAL250005010257	1	31	0.0	-44.19	268.12	-3.32	-47.51
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC[NH2+]CC1	REAL250005010258	0	30	0.0	-63.58	261.26	-4.08	-67.66
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250005010259	0	26	-1.0	-49.66	253.46	-3.95	-53.61
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250005010260	0	26	-1.0	-50.25	253.34	-3.92	-54.17
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250005010261	0	30	0.0	-82.88	279.18	-3.77	-86.65
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC[NH2+]C1	REAL250005010262	0	30	0.0	-58.51	261.14	-4.09	-62.60
N[C@H](CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010263	0	32	-1.0	-42.58	296.85	-3.39	-45.97
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010264	0	31	-1.0	-42.18	275.89	-5.10	-47.28
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010264	1	32	0.0	-44.25	277.30	-4.84	-49.09
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010265	0	26	-1.0	-44.93	252.98	-10.30	-55.23
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010266	0	26	-1.0	-46.30	248.14	-3.60	-49.90
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=N[N-]N=C1	REAL250005010267	0	34	-1.0	-88.77	290.66	-2.83	-91.60
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010267	1	35	0.0	-40.80	294.80	-3.03	-43.83
N[C@H](C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1	REAL250005010268	0	29	-1.0	-46.32	273.07	-4.18	-50.50
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010269	0	35	0.0	-72.67	306.31	-3.74	-76.41
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010270	0	31	-1.0	-45.26	265.71	-4.99	-50.25
NC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250005010271	0	29	-1.0	-43.97	258.15	-5.24	-49.21
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250005010271	1	30	0.0	-48.27	262.21	-5.02	-53.29
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1	REAL250005010272	0	33	0.0	-41.30	294.06	-2.98	-44.28
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250005010273	0	30	0.0	-74.24	279.18	-3.79	-78.03
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010274	0	32	0.0	-70.65	284.81	-4.52	-75.17
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1N	REAL250005010275	0	29	-1.0	-50.07	271.23	-3.18	-53.25
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC=C1N	REAL250005010276	0	29	-1.0	-51.52	271.26	-3.18	-54.70
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250005010277	0	29	-1.0	-46.57	275.84	-3.36	-49.93
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250005010278	0	29	-1.0	-46.66	275.84	-3.36	-50.02
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010279	0	33	0.0	-61.49	278.92	-3.34	-64.83
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005010280	0	27	-1.0	-85.49	248.94	-4.03	-89.52
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005010280	1	28	0.0	-42.22	252.35	-4.03	-46.25
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C2NCCC2=C1	REAL250005010281	0	30	-1.0	-50.92	278.33	-2.61	-53.53
CC(N)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250005010282	0	29	-1.0	-43.48	261.99	-4.84	-48.32
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250005010282	1	30	0.0	-46.00	264.17	-4.52	-50.52
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010283	0	31	-1.0	-42.99	274.32	-4.99	-47.98
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010283	1	32	0.0	-44.58	275.27	-4.74	-49.32
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC12CC[NH2+]CC2	REAL250005010284	0	34	0.0	-62.30	289.45	-2.80	-65.10
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010285	0	27	0.0	-64.21	257.73	-9.02	-73.23
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010285	1	26	-1.0	-43.07	254.43	-9.43	-52.50
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010286	0	32	0.0	-61.14	274.66	-6.20	-67.34
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=N[N-]N=C1	REAL250005010287	0	29	-1.0	-81.50	270.44	-3.16	-84.66
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010287	1	30	0.0	-41.03	273.86	-3.15	-44.18
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010288	0	33	0.0	-59.43	275.34	-4.59	-64.02
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010289	0	30	0.0	-50.69	273.73	-3.44	-54.13
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010290	0	29	-1.0	-42.12	273.63	-2.94	-45.06
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010291	0	32	0.0	-50.79	280.91	-3.63	-54.42
COC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]CC1	REAL250005010292	0	34	0.0	-51.69	280.15	-5.27	-56.96
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)[C@H]1CCCC[NH2+]1	REAL250005010293	0	29	-1.0	-84.15	257.81	-3.85	-88.00
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1CCCC[NH2+]1	REAL250005010293	1	30	0.0	-40.11	261.24	-3.83	-43.94
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010294	0	29	-1.0	-45.74	279.83	-5.19	-50.93
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010294	1	30	0.0	-48.55	282.92	-4.86	-53.41
N[C@@H](C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1	REAL250005010295	0	29	-1.0	-44.10	273.10	-4.17	-48.27
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)[C@@H]1CCCC[NH2+]1	REAL250005010296	0	29	-1.0	-83.72	257.84	-3.85	-87.57
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1CCCC[NH2+]1	REAL250005010296	1	30	0.0	-39.72	261.26	-3.83	-43.55
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010297	0	29	-1.0	-45.57	279.83	-5.19	-50.76
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010297	1	30	0.0	-47.64	282.92	-4.87	-52.51
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010298	0	31	-1.0	-44.83	269.21	-4.84	-49.67
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010298	1	32	0.0	-44.58	272.31	-4.52	-49.10
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005010299	0	28	0.0	-67.18	255.11	-4.07	-71.25
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010300	0	30	0.0	-39.57	262.56	-3.81	-43.38
O=C(CCC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010301	0	36	0.0	-65.04	301.34	-2.66	-67.70
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C[NH2+]CCO1	REAL250005010302	0	28	0.0	-60.59	253.47	-5.28	-65.87
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CNCCO1	REAL250005010302	1	27	-1.0	-46.88	250.14	-6.63	-53.51
NC(CC1=CC=CC=C1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010303	0	32	-1.0	-42.81	296.99	-3.40	-46.21
O=C(CCC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010304	0	36	0.0	-67.83	301.35	-2.64	-70.47
O=C(COC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010305	0	34	0.0	-67.50	295.48	-3.61	-71.11
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CSCN1	REAL250005010306	0	24	-1.0	-43.70	241.72	-6.04	-49.74
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1CSC[NH2+]1	REAL250005010306	1	24	-1.0	-83.62	239.59	-4.86	-88.48
COCCC(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010307	0	29	-1.0	-42.76	270.87	-7.35	-50.11
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010307	1	30	0.0	-46.70	272.00	-7.04	-53.74
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010308	0	31	-1.0	-45.00	278.24	-4.89	-49.89
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010308	1	32	0.0	-44.52	281.33	-4.56	-49.08
NC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1	REAL250005010309	0	29	-1.0	-46.26	273.09	-4.19	-50.45
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010310	0	33	0.0	-64.08	278.91	-3.36	-67.44
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC=C1	REAL250005010311	0	33	0.0	-46.69	292.33	-2.61	-49.30
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]CC1	REAL250005010312	0	33	0.0	-53.87	274.98	-3.67	-57.54
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC[NH2+]C1	REAL250005010313	0	33	0.0	-44.43	274.95	-3.45	-47.88
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]C1	REAL250005010314	0	30	0.0	-56.92	261.80	-4.38	-61.30
CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]C1	REAL250005010315	0	33	0.0	-48.73	276.53	-3.10	-51.83
NC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC=C1F	REAL250005010316	0	26	-1.0	-44.54	259.04	-3.86	-48.40
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010317	0	33	0.0	-73.98	281.87	-4.43	-78.41
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010318	0	33	0.0	-59.44	275.34	-4.61	-64.05
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010319	0	32	0.0	-41.56	272.57	-4.71	-46.27
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250005010320	0	25	-1.0	-47.55	248.32	-4.85	-52.40
O=C([N-]S(=O)(=O)C1=NNN=C1)C1COCCN1	REAL250005010321	0	27	-1.0	-43.38	249.56	-7.61	-50.99
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1COCC[NH2+]1	REAL250005010321	1	27	-1.0	-82.05	249.12	-6.24	-88.29
CC1(C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)CCC[NH2+]1	REAL250005010322	0	29	-1.0	-82.12	258.27	-4.11	-86.23
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC[NH2+]1	REAL250005010322	1	30	0.0	-43.77	261.69	-4.09	-47.86
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010323	0	31	0.0	-39.82	270.28	-5.48	-45.30
O=C(CC1COCCN1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010323	1	30	-1.0	-43.49	267.24	-6.76	-50.25
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1COCCN1	REAL250005010324	0	27	-1.0	-43.64	250.13	-7.55	-51.19
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)[C@@H]1COCC[NH2+]1	REAL250005010324	1	27	-1.0	-83.13	248.98	-6.23	-89.36
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)S1	REAL250005010325	0	22	-1.0	-47.85	239.76	-5.79	-53.64
NCC1=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CS1	REAL250005010326	0	25	-1.0	-52.37	261.97	-7.32	-59.69
[NH3+]CC1=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CS1	REAL250005010326	1	26	0.0	-76.20	265.43	-6.92	-83.12
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010327	0	32	0.0	-60.91	275.92	-5.13	-66.04
O=C(CNCC(F)(F)F)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010328	0	25	-1.0	-43.68	257.95	-5.60	-49.28
CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)SC(N)=N1	REAL250005010329	0	25	-1.0	-47.48	256.84	-5.17	-52.65
CSCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010330	0	33	0.0	-44.56	300.51	-3.99	-48.55
C=CCC1(C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)CCC[NH2+]1	REAL250005010331	0	33	-1.0	-84.73	287.67	-2.33	-87.06
C=CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC[NH2+]1	REAL250005010331	1	34	0.0	-42.89	291.65	-2.31	-45.20
O=C(CN1CCNCC1=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010332	0	30	-1.0	-51.10	276.38	-6.76	-57.86
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1CCCCC[NH2+]1	REAL250005010333	0	32	-1.0	-82.12	269.83	-3.43	-85.55
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCCC[NH2+]1	REAL250005010333	1	33	0.0	-38.86	273.26	-3.40	-42.26
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C(O)=C1	REAL250005010334	0	27	-1.0	-52.07	262.10	-5.39	-57.46
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250005010335	0	27	0.0	-76.15	262.12	-5.71	-81.86
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250005010335	1	26	-1.0	-47.77	258.65	-6.10	-53.87
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C12CCC(CC1)[NH2+]2	REAL250005010336	0	30	-1.0	-84.24	264.46	-3.92	-88.16
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CCC(CC1)[NH2+]2	REAL250005010336	1	31	0.0	-42.90	267.79	-3.91	-46.81
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(F)CC[NH2+]C1	REAL250005010337	0	27	0.0	-54.39	248.63	-4.84	-59.23
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010338	0	32	0.0	-59.21	274.23	-6.52	-65.73
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=N[N-]N=C1	REAL250005010339	0	33	-1.0	-82.71	294.84	-4.37	-87.08
O=C(C[NH2+]CC1CCCO1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010339	1	34	0.0	-41.73	298.26	-4.36	-46.09
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250005010340	0	30	0.0	-41.59	263.08	-4.27	-45.86
NC1=CC(F)=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010341	0	26	-1.0	-41.53	255.06	-3.52	-45.05
CC1=CC=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010342	0	32	-1.0	-44.96	285.01	-3.05	-48.01
CC1=CC=C(C(N)C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250005010343	0	32	-1.0	-46.54	294.50	-3.50	-50.04
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C[NH2+]CC12CC2	REAL250005010344	0	31	0.0	-58.74	273.19	-3.73	-62.47
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010345	0	25	-1.0	-41.16	248.65	-5.98	-47.14
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010346	0	32	0.0	-66.80	266.76	-4.87	-71.67
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC12CC[NH2+]C2	REAL250005010347	0	31	0.0	-57.21	275.21	-3.54	-60.75
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C[NH2+]CCC1(F)F	REAL250005010348	0	30	0.0	-68.27	270.33	-3.98	-72.25
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1([NH2+]C2CC2)CCC1	REAL250005010349	0	33	-1.0	-86.00	290.93	-2.41	-88.41
O=C([N-]S(=O)(=O)C1=NNN=C1)C1([NH2+]C2CC2)CCC1	REAL250005010349	1	34	0.0	-45.30	289.74	-1.75	-47.05
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250005010350	0	28	0.0	-65.93	269.52	-6.58	-72.51
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250005010350	1	27	-1.0	-41.98	266.05	-6.99	-48.97
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010351	0	26	-1.0	-43.75	253.64	-5.00	-48.75
CN1N=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1N	REAL250005010352	0	26	-1.0	-54.04	256.84	-5.53	-59.57
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010353	0	29	-1.0	-49.10	269.60	-3.28	-52.38
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=N[N-]N=C1	REAL250005010354	0	37	-1.0	-83.17	304.13	-2.36	-85.53
C[NH2+]C(CC(C)(C)C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010354	1	38	0.0	-42.42	284.87	-2.10	-44.52
CNC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CN(C)N=C1	REAL250005010355	0	32	-1.0	-48.15	299.88	-5.57	-53.72
C[NH2+]C(C(=O)[N-]S(=O)(=O)C1=N[N-]N=C1)C1=CN(C)N=C1	REAL250005010355	1	32	-1.0	-85.43	295.65	-4.37	-89.80
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010356	0	34	0.0	-58.31	293.20	-5.15	-63.46
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010357	0	34	-1.0	-42.24	294.20	-4.47	-46.71
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010357	1	35	0.0	-46.28	294.03	-3.94	-50.22
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=N[N-]N=C1	REAL250005010358	0	31	-1.0	-82.35	277.90	-3.28	-85.63
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010358	1	32	0.0	-40.39	281.47	-3.27	-43.66
NC(CC1=NC=CC=N1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010359	0	30	-1.0	-47.01	287.43	-6.29	-53.30
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)CCC1	REAL250005010360	0	29	-1.0	-82.39	256.52	-3.85	-86.24
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250005010360	1	30	0.0	-45.53	259.86	-3.86	-49.39
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=N[N-]N=C1	REAL250005010361	0	31	-1.0	-82.37	277.00	-3.46	-85.83
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010361	1	32	0.0	-39.32	280.57	-3.46	-42.78
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=N[N-]N=C1	REAL250005010362	0	29	-1.0	-80.56	265.49	-3.50	-84.06
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010362	1	30	0.0	-37.88	268.91	-3.48	-41.36
NC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CSC=N1	REAL250005010363	0	25	-1.0	-49.92	260.72	-7.28	-57.20
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010364	0	31	0.0	-67.14	273.34	-4.75	-71.89
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010365	0	33	0.0	-42.77	271.38	-3.29	-46.06
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=N1	REAL250005010366	0	29	0.0	-83.27	278.74	-7.41	-90.68
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010367	0	30	0.0	-62.36	262.83	-4.06	-66.42
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[NH2+]CCO1	REAL250005010368	0	28	0.0	-60.38	253.32	-5.26	-65.64
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1CNCCO1	REAL250005010368	1	27	-1.0	-47.04	250.15	-6.63	-53.67
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250005010369	0	25	-1.0	-51.96	249.37	-4.97	-56.93
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250005010370	0	30	0.0	-43.88	262.14	-4.90	-48.78
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C[NH2+]CCO1	REAL250005010371	0	31	0.0	-45.03	267.33	-5.64	-50.67
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CNCCO1	REAL250005010371	1	30	-1.0	-47.24	266.22	-6.93	-54.17
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CNC2=CC=CC=C21	REAL250005010372	0	30	-1.0	-47.43	277.94	-2.96	-50.39
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010373	0	29	-1.0	-41.76	269.18	-4.89	-46.65
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010373	1	30	0.0	-44.48	269.63	-4.53	-49.01
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010374	0	33	0.0	-63.43	285.11	-3.30	-66.73
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1=CC=C2C[NH2+]CC2=C1	REAL250005010375	0	30	-1.0	-131.99	278.84	-2.53	-134.52
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C2C[NH2+]CC2=C1	REAL250005010375	1	31	0.0	-78.16	282.27	-2.50	-80.66
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250005010376	0	24	-1.0	-50.48	244.08	-6.82	-57.30
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010377	0	32	-1.0	-44.83	291.05	-4.32	-49.15
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010377	1	33	0.0	-44.29	294.14	-3.99	-48.28
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1C[NH2+]CCO1	REAL250005010378	0	28	0.0	-60.46	253.32	-5.26	-65.72
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1CNCCO1	REAL250005010378	1	27	-1.0	-47.07	250.13	-6.64	-53.71
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010379	0	35	0.0	-40.59	285.98	-4.22	-44.81
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250005010380	0	33	0.0	-48.39	274.92	-3.61	-52.00
NC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCC1	REAL250005010381	0	29	-1.0	-45.63	263.46	-5.19	-50.82
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCC1	REAL250005010381	1	30	0.0	-45.17	266.07	-4.75	-49.92
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010382	0	29	-1.0	-45.42	272.44	-3.26	-48.68
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=C2CCNC2=C1	REAL250005010383	0	30	-1.0	-51.31	278.49	-2.66	-53.97
CC1(C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)CCCC[NH2+]1	REAL250005010384	0	32	-1.0	-85.82	270.57	-3.33	-89.15
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC[NH2+]1	REAL250005010384	1	33	0.0	-45.70	273.99	-3.31	-49.01
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=C1	REAL250005010385	0	25	-1.0	-53.46	249.23	-5.83	-59.29
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010386	0	30	0.0	-44.53	270.63	-3.66	-48.19
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC[NH2+]CC1	REAL250005010387	0	33	0.0	-66.39	272.66	-3.63	-70.02
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)C1	REAL250005010388	0	32	-1.0	-83.22	279.28	-3.32	-86.54
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010388	1	33	0.0	-45.01	275.02	-3.48	-48.49
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCCC[NH2+]C1	REAL250005010389	0	33	0.0	-53.63	272.42	-3.55	-57.18
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC=N1	REAL250005010390	0	29	0.0	-65.88	274.51	-5.63	-71.51
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC=N1	REAL250005010390	1	28	-1.0	-44.65	271.05	-6.03	-50.68
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010391	0	32	0.0	-63.80	285.06	-3.43	-67.23
CC([NH3+])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250005010392	0	33	0.0	-81.04	296.89	-3.06	-84.10
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC=CC2=C1CCN2	REAL250005010393	0	30	-1.0	-49.91	276.29	-2.67	-52.58
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)N=C1	REAL250005010394	0	28	-1.0	-52.39	269.33	-4.97	-57.36
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250005010395	0	29	-1.0	-49.68	273.36	-3.04	-52.72
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010396	0	34	-1.0	-42.09	297.76	-4.35	-46.44
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010396	1	35	0.0	-44.68	298.89	-4.04	-48.72
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010397	0	33	0.0	-55.71	277.95	-4.55	-60.26
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2CCC1[NH2+]C2	REAL250005010398	0	34	0.0	-59.10	277.78	-3.22	-62.32
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010399	0	35	0.0	-41.14	285.83	-4.21	-45.35
CC1(C)C[NH2+]C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010400	0	36	0.0	-39.34	303.12	-2.79	-42.13
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1CSCN1	REAL250005010401	0	24	-1.0	-39.62	239.79	-6.22	-45.84
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)[C@@H]1CSC[NH2+]1	REAL250005010401	1	24	-1.0	-83.47	240.69	-4.85	-88.32
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=N[N-]N=C1	REAL250005010402	0	29	-1.0	-86.86	260.44	-4.16	-91.02
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010402	1	30	0.0	-41.99	263.86	-4.14	-46.13
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C2CC[NH2+]CC2)CC1	REAL250005010403	0	37	0.0	-69.83	304.30	-2.17	-72.00
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010404	0	26	-1.0	-46.67	250.35	-10.26	-56.93
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010405	0	32	-1.0	-43.56	277.20	-4.67	-48.23
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010405	1	33	0.0	-48.46	282.05	-4.34	-52.80
CC1(C)CCCC1(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010406	0	35	-1.0	-47.43	290.09	-3.94	-51.37
CC1(C)CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010406	1	36	0.0	-46.80	290.62	-3.65	-50.45
O=C([N-]S(=O)(=O)C1=NNN=C1)C1NOC2CCCC21	REAL250005010407	0	31	-1.0	-45.63	275.89	-4.72	-50.35
NC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCOC1	REAL250005010408	0	30	-1.0	-44.83	267.81	-6.98	-51.81
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCOC1	REAL250005010408	1	31	0.0	-51.92	266.01	-6.49	-58.41
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010409	0	35	0.0	-42.49	290.44	-4.07	-46.56
O=C(CC[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010410	0	36	0.0	-55.86	301.42	-2.40	-58.26
[NH3+]CCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250005010411	0	33	0.0	-84.98	300.69	-2.98	-87.96
COC(=O)CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010412	0	31	-1.0	-46.47	292.51	-5.59	-52.06
COC(=O)CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010412	1	32	0.0	-55.46	293.65	-5.29	-60.75
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010413	0	28	-1.0	-43.65	268.13	-6.40	-50.05
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250005010414	0	36	0.0	-61.90	299.00	-3.62	-65.52
O=C([N-]S(=O)(=O)C1=NNN=C1)C1NCCC2=C1C=CO2	REAL250005010415	0	30	-1.0	-48.11	276.85	-4.96	-53.07
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1[NH2+]CCC2=C1C=CO2	REAL250005010415	1	30	-1.0	-92.56	274.22	-3.31	-95.87
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010416	0	28	0.0	-39.32	249.53	-7.46	-46.78
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1C2[NH2+]CCOC21	REAL250005010417	0	28	-1.0	-94.22	249.50	-5.61	-99.83
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C2NCCOC21	REAL250005010417	1	28	-1.0	-46.40	249.34	-6.14	-52.54
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C2[NH2+]CCOC21	REAL250005010417	1	29	0.0	-56.76	261.17	-5.75	-62.51
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010418	0	30	0.0	-41.35	270.22	-6.88	-48.23
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C2CCC[NH2+]C21	REAL250005010419	0	31	0.0	-43.95	258.23	-3.07	-47.02
COC(=O)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010420	0	32	0.0	-43.54	288.93	-5.16	-48.70
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010421	0	32	-1.0	-46.82	274.16	-4.72	-51.54
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010421	1	33	0.0	-49.15	276.23	-4.39	-53.54
CC1=NSC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1N	REAL250005010422	0	25	-1.0	-44.91	255.11	-5.55	-50.46
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010423	0	33	0.0	-53.68	275.98	-3.92	-57.60
CN1N=NC(C[NH3+])=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010424	0	29	0.0	-43.62	270.01	-7.14	-50.76
CN1N=NC(CN)=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010424	1	28	-1.0	-41.73	266.54	-7.53	-49.26
CC1(C)CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010425	0	36	0.0	-58.23	286.28	-3.27	-61.50
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250005010426	0	29	0.0	-73.63	274.20	-5.61	-79.24
NC(CC(F)(F)F)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010427	0	25	-1.0	-38.55	253.91	-5.85	-44.40
[NH3+]CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCOC1	REAL250005010428	0	34	0.0	-49.66	287.91	-5.59	-55.25
O=C(CC[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010429	0	36	0.0	-55.87	301.42	-2.39	-58.26
CC1(C)CCC(N)(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010430	0	35	-1.0	-43.02	291.65	-4.20	-47.22
CC1(C)CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010430	1	36	0.0	-48.54	299.90	-3.92	-52.46
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)(C1)CO2	REAL250005010431	0	32	0.0	-71.10	285.72	-6.34	-77.44
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010432	0	30	-1.0	-48.16	273.98	-6.84	-55.00
[NH3+]C[C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010433	0	36	0.0	-58.68	289.19	-3.89	-62.57
[NH3+]CC(CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCC1	REAL250005010434	0	36	0.0	-53.38	299.09	-3.39	-56.77
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[NH2+]C[C@H]1C(F)F	REAL250005010435	0	30	0.0	-61.67	274.79	-4.08	-65.75
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010436	0	31	0.0	-70.92	273.96	-5.60	-76.52
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1=C2C[NH2+]CCN2C=N1	REAL250005010437	0	30	-1.0	-127.64	276.13	-3.50	-131.14
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C2C[NH2+]CCN2C=N1	REAL250005010437	1	31	0.0	-73.82	279.56	-3.50	-77.32
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=C2CNCCN2C=N1	REAL250005010437	1	30	-1.0	-57.80	276.69	-4.85	-62.65
N[C@H](CC1=CC=CC=N1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010438	0	31	-1.0	-45.15	290.06	-4.78	-49.93
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C[NH2+]CC12CCC2	REAL250005010439	0	34	0.0	-59.25	287.12	-3.31	-62.56
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010440	0	33	0.0	-56.84	285.57	-3.04	-59.88
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010441	0	31	-1.0	-41.81	280.05	-4.85	-46.66
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010441	1	32	0.0	-45.27	281.18	-4.55	-49.82
N[C@@H](CC1=CC=NC=C1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010442	0	31	-1.0	-44.61	289.60	-5.21	-49.82
NC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=CC=N1	REAL250005010443	0	25	-1.0	-45.92	248.70	-4.85	-50.77
NC(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010444	0	36	-1.0	-41.52	307.68	-2.74	-44.26
[NH3+]C(CC1CC=CCC1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010444	1	37	0.0	-44.94	310.86	-3.00	-47.94
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCOC1	REAL250005010445	0	34	0.0	-67.46	290.28	-6.23	-73.69
C[C@@]1(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC[NH2+]1	REAL250005010446	0	36	0.0	-54.94	299.71	-2.76	-57.70
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)CC(OC)C1	REAL250005010447	0	33	-1.0	-80.80	291.50	-4.93	-85.73
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC(OC)C1	REAL250005010447	1	34	0.0	-37.62	291.78	-4.67	-42.29
N[C@]1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[C@H](O)C1	REAL250005010448	0	30	-1.0	-47.51	268.76	-8.58	-56.09
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[C@H](O)C1	REAL250005010448	1	31	0.0	-47.41	271.23	-8.36	-55.77
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)[NH2+]C1	REAL250005010449	0	35	-1.0	-82.44	292.58	-2.82	-85.26
CC1(C)CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)[NH2+]C1	REAL250005010449	1	36	0.0	-38.69	295.54	-2.72	-41.41
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010450	0	29	-1.0	-45.76	264.16	-5.37	-51.13
O=C([N-]S(=O)(=O)C1=C[N-]N=N1)C12COC(C[NH2+]1)C2	REAL250005010451	0	28	-1.0	-80.99	255.04	-6.25	-87.24
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C12COC(C[NH2+]1)C2	REAL250005010451	1	28	-1.0	-81.07	254.98	-6.17	-87.24
O=C([N-]S(=O)(=O)C1=NNN=C1)C12COC(C[NH2+]1)C2	REAL250005010451	1	29	0.0	-43.40	258.40	-6.15	-49.55
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C[NH2+]CCC12CCC2	REAL250005010452	0	37	0.0	-61.48	297.94	-2.40	-63.88
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010453	0	30	0.0	-66.84	263.64	-5.07	-71.91
NC(CN1C=NC=N1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010454	0	28	-1.0	-42.57	271.78	-4.57	-47.14
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CCC[NH2+]C1	REAL250005010455	0	28	0.0	-61.48	252.58	-4.03	-65.51
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C[NH2+]CC2=CNN=C21	REAL250005010456	0	31	0.0	-65.03	278.53	-5.51	-70.54
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CNCC2=CNN=C21	REAL250005010456	1	30	-1.0	-51.61	275.39	-6.87	-58.48
[NH3+]C1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010457	0	34	0.0	-43.87	273.59	-3.76	-47.63
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1CCC[NH2+]C1	REAL250005010458	0	30	0.0	-56.50	261.27	-4.14	-60.64
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)SC=C1	REAL250005010459	0	27	0.0	-46.54	264.15	-4.78	-51.32
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010460	0	31	0.0	-66.26	278.87	-4.35	-70.61
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[NH2+]C[C@H]1C1CC1	REAL250005010461	0	34	0.0	-61.80	292.07	-2.82	-64.62
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C12CC(C[NH2+]1)CCC2	REAL250005010462	0	33	-1.0	-85.43	274.07	-3.19	-88.62
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CC(C[NH2+]1)CCC2	REAL250005010462	1	34	0.0	-41.15	277.49	-3.15	-44.30
CC1=C(C(N)C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=NN1C	REAL250005010463	0	32	-1.0	-46.06	292.73	-5.76	-51.82
COC1C[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010464	0	34	0.0	-66.84	292.75	-4.17	-71.01
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=CO1	REAL250005010465	0	27	0.0	-52.52	258.52	-5.75	-58.27
NCC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=CO1	REAL250005010465	1	26	-1.0	-49.53	255.05	-6.16	-55.69
O=C(CC1CC2(CCC2)C[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010466	0	37	0.0	-38.51	309.95	-2.02	-40.53
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250005010467	0	33	-1.0	-83.21	281.73	-2.90	-86.11
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@@H]2CCC[C@@H]2[NH2+]1	REAL250005010467	1	34	0.0	-39.67	285.38	-2.87	-42.54
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010468	0	33	0.0	-47.81	275.79	-3.52	-51.33
[NH3+][C@H]1CC[C@@H](CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010469	0	36	0.0	-69.03	293.07	-3.53	-72.56
O=C(C[C@@H]1CC2(CC2)C[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010470	0	34	0.0	-38.38	294.56	-2.53	-40.91
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010471	0	27	-1.0	-42.85	260.08	-3.82	-46.67
NC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC(F)(F)C1	REAL250005010472	0	29	-1.0	-40.44	276.92	-4.96	-45.40
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC(F)(F)C1	REAL250005010472	1	30	0.0	-51.03	273.18	-4.48	-55.51
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010473	0	30	-1.0	-43.59	274.52	-6.69	-50.28
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC[NH2+]CC1	REAL250005010474	0	37	0.0	-59.88	304.77	-2.51	-62.39
CC1=NN(C)C=C1C(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010475	0	32	-1.0	-45.53	295.64	-5.63	-51.16
NC(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010476	0	33	-1.0	-42.69	287.97	-5.91	-48.60
[NH3+]C(CC1CCOC1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010476	1	34	0.0	-47.25	290.82	-5.88	-53.13
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010477	0	33	0.0	-42.74	271.39	-3.28	-46.02
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CCSC1	REAL250005010478	0	31	0.0	-40.81	276.30	-4.49	-45.30
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010479	0	33	0.0	-58.70	281.97	-3.49	-62.19
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010480	0	27	0.0	-71.69	264.85	-5.51	-77.20
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250005010481	0	30	0.0	-40.76	263.08	-4.28	-45.04
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250005010482	0	30	0.0	-41.79	267.26	-4.48	-46.27
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010483	0	30	0.0	-41.48	269.30	-3.68	-45.16
C=C(F)C1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C[NH2+]C1	REAL250005010484	0	31	0.0	-58.08	275.93	-4.09	-62.17
CC1(C)[NH2+]CCC1CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010485	0	36	0.0	-58.42	296.60	-3.07	-61.49
C=CC1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]CC1	REAL250005010486	0	37	0.0	-64.54	295.94	-2.81	-67.35
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1CC2(CCCC2)C[NH2+]1	REAL250005010487	0	36	-1.0	-83.97	301.15	-2.50	-86.47
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(CCCC2)C[NH2+]1	REAL250005010487	1	37	0.0	-40.86	304.58	-2.48	-43.34
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C[NH2+]1	REAL250005010488	0	33	0.0	-42.57	276.06	-3.26	-45.83
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250005010489	0	36	-1.0	-88.86	299.78	-2.50	-91.36
O=C([N-]S(=O)(=O)C1=NNN=C1)C1[NH2+]C[C@@H]2CCCC[C@H]12	REAL250005010489	1	37	0.0	-42.15	303.21	-2.47	-44.62
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1CCC2(CCC2)C[NH2+]1	REAL250005010490	0	36	-1.0	-82.30	302.52	-2.19	-84.49
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CCC2(CCC2)C[NH2+]1	REAL250005010490	1	37	0.0	-38.77	306.08	-2.18	-40.95
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)OC=C1	REAL250005010491	0	27	0.0	-50.19	256.89	-5.82	-56.01
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[NH2+]C[C@H]1CC1CC1	REAL250005010492	0	37	0.0	-60.03	315.34	-2.03	-62.06
NC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC2CCC1C2	REAL250005010493	0	36	-1.0	-42.51	294.45	-3.27	-45.78
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC2CCC1C2	REAL250005010493	1	37	0.0	-46.00	299.85	-3.10	-49.10
CC1CCC(C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)[NH2+]C1	REAL250005010494	0	32	-1.0	-83.17	279.13	-3.33	-86.50
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)[NH2+]C1	REAL250005010494	1	33	0.0	-44.38	275.03	-3.49	-47.87
CC([NH3+])C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010495	0	29	0.0	-50.67	274.39	-5.87	-56.54
CC(N)C1=NOC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010495	1	28	-1.0	-43.89	270.92	-6.19	-50.08
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010496	0	31	-1.0	-43.37	267.06	-5.17	-48.54
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010496	1	32	0.0	-44.78	267.71	-4.93	-49.71
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1CC2(CCC2)C[NH2+]1	REAL250005010497	0	33	-1.0	-83.92	286.82	-2.94	-86.86
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(CCC2)C[NH2+]1	REAL250005010497	1	34	0.0	-40.97	290.24	-2.94	-43.91
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(CF)CC[NH2+]C1	REAL250005010498	0	30	0.0	-52.04	267.18	-4.03	-56.07
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)[NH2+]C1	REAL250005010499	0	32	-1.0	-91.63	271.60	-3.52	-95.15
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)[NH2+]C1	REAL250005010499	1	33	0.0	-45.22	275.03	-3.51	-48.73
[NH3+]C1CCC2(CC2)CC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010500	0	37	0.0	-45.63	307.80	-2.32	-47.95
NC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC(C(F)F)C1	REAL250005010501	0	29	-1.0	-47.72	272.58	-4.96	-52.68
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC(C(F)F)C1	REAL250005010501	1	30	0.0	-45.42	275.45	-4.76	-50.18
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010502	0	30	0.0	-64.79	275.07	-6.70	-71.49
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1[NH2+]CCC12CC2	REAL250005010503	0	30	-1.0	-88.01	267.86	-3.27	-91.28
O=C([N-]S(=O)(=O)C1=NNN=C1)C1[NH2+]CCC12CC2	REAL250005010503	1	31	0.0	-42.59	271.28	-3.25	-45.84
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C2=CC[NH2+]CC2)CC1	REAL250005010504	0	35	0.0	-69.32	303.28	-2.17	-71.49
[NH3+]C[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010505	0	36	0.0	-77.95	300.13	-3.67	-81.62
NC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCCCC1	REAL250005010506	0	35	-1.0	-43.54	283.50	-3.45	-46.99
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCCCC1	REAL250005010506	1	36	0.0	-48.56	276.88	-3.61	-52.17
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250005010507	0	33	-1.0	-88.62	277.22	-3.20	-91.82
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1[NH2+]C[C@@H]2CCC[C@@H]21	REAL250005010507	1	34	0.0	-42.95	281.42	-3.15	-46.10
NC1=CN(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)N=C1	REAL250005010508	0	26	-1.0	-50.21	256.59	-5.93	-56.14
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010509	0	31	0.0	-65.34	278.70	-4.36	-69.70
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010510	0	30	0.0	-63.78	270.75	-4.89	-68.67
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010511	0	33	0.0	-69.65	289.52	-4.09	-73.74
C#CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]CC1	REAL250005010512	0	35	0.0	-54.56	296.66	-2.12	-56.68
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010513	0	30	0.0	-66.71	267.31	-4.96	-71.67
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250005010514	0	30	0.0	-54.20	261.95	-5.10	-59.30
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010515	0	28	-1.0	-43.63	270.61	-6.27	-49.90
O=C(CC1CC[NH2+]C2(CC2)C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010516	0	37	0.0	-56.97	310.75	-2.08	-59.05
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC12CCC2	REAL250005010517	0	34	0.0	-53.24	298.96	-3.68	-56.92
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)[NH2+]1	REAL250005010518	0	32	-1.0	-81.17	278.81	-3.15	-84.32
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)[NH2+]1	REAL250005010518	1	33	0.0	-37.31	282.24	-3.14	-40.45
[NH3+][C@H]1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010519	0	34	0.0	-39.23	278.07	-3.45	-42.68
O=C([N-]S(=O)(=O)C1=NNN=C1)C12CC1CC[NH2+]CC2	REAL250005010520	0	34	0.0	-63.64	284.74	-2.80	-66.44
NC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCCCO1	REAL250005010521	0	33	-1.0	-45.03	289.46	-5.92	-50.95
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(C1)CCC[NH2+]2	REAL250005010522	0	34	0.0	-33.88	284.35	-2.62	-36.50
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010523	0	32	0.0	-61.34	278.24	-4.55	-65.89
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010524	0	30	0.0	-61.36	268.57	-4.63	-65.99
NC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC2CC21	REAL250005010525	0	33	-1.0	-44.73	281.80	-4.13	-48.86
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC2CC21	REAL250005010525	1	34	0.0	-46.78	284.89	-3.90	-50.68
[NH3+]CC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250005010526	0	33	0.0	-74.63	301.56	-3.20	-77.83
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010527	0	33	0.0	-66.55	281.87	-4.43	-70.98
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010528	0	29	-1.0	-47.34	265.58	-7.24	-54.58
CN1C=C(CC(N)C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250005010529	0	32	-1.0	-44.66	300.14	-5.63	-50.29
CC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC[NH2+]C1	REAL250005010530	0	33	0.0	-54.57	280.78	-3.61	-58.18
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)C1	REAL250005010531	0	32	-1.0	-83.84	280.27	-3.57	-87.41
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010531	1	33	0.0	-40.92	283.65	-3.65	-44.57
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)C1	REAL250005010532	0	32	-1.0	-83.03	280.37	-3.58	-86.61
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010532	1	33	0.0	-41.62	283.53	-3.61	-45.23
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCO1	REAL250005010533	0	31	0.0	-48.36	270.67	-6.27	-54.63
NC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC=CC1	REAL250005010534	0	27	-1.0	-43.66	250.84	-5.36	-49.02
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC=CC1	REAL250005010534	1	28	0.0	-47.18	254.13	-5.08	-52.26
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NOC2=C1C[NH2+]CC2	REAL250005010535	0	30	0.0	-68.90	275.41	-4.35	-73.25
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=NOC2=C1CNCC2	REAL250005010535	1	29	-1.0	-50.09	272.30	-5.72	-55.81
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010536	0	26	0.0	-64.36	248.29	-6.05	-70.41
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010537	0	35	0.0	-54.83	291.39	-3.71	-58.54
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCC[NH2+]1	REAL250005010538	0	36	0.0	-56.44	293.64	-2.79	-59.23
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1CC2(CCC2)CC[NH2+]1	REAL250005010539	0	36	-1.0	-84.63	302.94	-2.21	-86.84
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(CCC2)CC[NH2+]1	REAL250005010539	1	37	0.0	-41.06	306.36	-2.20	-43.26
NC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCCC1	REAL250005010540	0	32	-1.0	-42.58	278.51	-4.34	-46.92
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCCC1	REAL250005010540	1	33	0.0	-49.14	275.71	-3.95	-53.09
CC1(C)CC(C(N)C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010541	0	35	-1.0	-42.41	303.63	-4.04	-46.45
CC1(C)CC(C([NH3+])C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010541	1	36	0.0	-48.99	300.70	-3.61	-52.60
NC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC2(CCC2)C1	REAL250005010542	0	36	-1.0	-45.61	311.84	-3.23	-48.84
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC2(CCC2)C1	REAL250005010542	1	37	0.0	-47.78	308.79	-2.81	-50.59
[NH3+]CC1CC2CC1CC2C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010543	0	37	0.0	-82.39	302.98	-3.49	-85.88
CC(N)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C(F)(F)F	REAL250005010544	0	25	-1.0	-40.13	251.20	-6.19	-46.32
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC2(CCC2)C1	REAL250005010545	0	37	0.0	-49.91	308.79	-3.38	-53.29
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(CF)CC[NH2+]CC1	REAL250005010546	0	33	0.0	-47.01	279.75	-3.63	-50.64
[NH3+]C12CCC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)(CC1)CC2	REAL250005010547	0	37	0.0	-79.04	301.82	-3.73	-82.77
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=N1	REAL250005010548	0	26	-1.0	-53.55	254.63	-6.09	-59.64
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1[NH2+]CCC12CCC2	REAL250005010549	0	33	-1.0	-90.16	282.89	-3.09	-93.25
O=C([N-]S(=O)(=O)C1=NNN=C1)C1[NH2+]CCC12CCC2	REAL250005010549	1	34	0.0	-44.41	286.32	-3.07	-47.48
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[C@@H]([NH3+])C1	REAL250005010550	0	33	0.0	-63.17	281.80	-4.57	-67.74
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@]12C[C@H]1[C@@H]1CC[C@H](C2)[NH2+]1	REAL250005010551	0	35	0.0	-66.77	289.19	-2.46	-69.23
CC(C)OCCC(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010552	0	35	-1.0	-43.04	313.00	-5.63	-48.67
CC(C)OCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010552	1	36	0.0	-46.87	314.13	-5.32	-52.19
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010553	0	32	-1.0	-46.12	290.77	-6.41	-52.53
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010553	1	33	0.0	-46.80	293.86	-6.08	-52.88
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)C1	REAL250005010554	0	32	-1.0	-85.49	280.11	-3.65	-89.14
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010554	1	33	0.0	-40.84	283.69	-3.57	-44.41
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)CO1	REAL250005010555	0	31	0.0	-64.50	275.61	-6.67	-71.17
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010556	0	30	0.0	-51.46	276.54	-3.60	-55.06
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010557	0	33	0.0	-64.06	278.90	-3.38	-67.44
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010558	0	34	-1.0	-41.99	290.10	-4.16	-46.15
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010558	1	35	0.0	-42.23	287.49	-4.12	-46.35
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CNCC(F)(F)C1	REAL250005010559	0	29	-1.0	-41.78	269.72	-5.30	-47.08
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1CC(F)(F)CC[NH2+]1	REAL250005010560	0	29	-1.0	-86.89	269.75	-3.79	-90.68
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC(F)(F)CC[NH2+]1	REAL250005010560	1	30	0.0	-43.87	273.17	-3.76	-47.63
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC2CCC1C2	REAL250005010561	0	37	0.0	-51.29	296.52	-3.68	-54.97
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010562	0	33	0.0	-66.52	281.87	-4.45	-70.97
CO[C@@]1(C[NH3+])C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010563	0	34	0.0	-73.02	290.14	-5.08	-78.10
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C[NH2+]CC12CCCC2	REAL250005010564	0	37	0.0	-60.20	299.56	-2.83	-63.03
CN1N=CC=C1C(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010565	0	29	-1.0	-45.34	274.66	-6.70	-52.04
O=C([N-]S(=O)(=O)C1=NNN=C1)C(F)C1CC[NH2+]CC1	REAL250005010566	0	33	0.0	-61.06	283.04	-3.32	-64.38
[NH3+]C1CCCC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC1	REAL250005010567	0	36	0.0	-74.10	291.99	-3.99	-78.09
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010568	0	32	-1.0	-43.81	289.44	-3.72	-47.53
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250005010569	0	29	0.0	-80.52	275.11	-5.70	-86.22
[NH3+][C@@H]1CCC=CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010570	0	37	0.0	-54.35	288.07	-3.23	-57.58
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NO1	REAL250005010571	0	25	-1.0	-49.09	253.15	-6.87	-55.96
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NO1	REAL250005010571	1	26	0.0	-80.35	256.61	-6.46	-86.81
N[C@]1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C[C@@H]2CC[C@@H](C2)C1	REAL250005010572	0	36	-1.0	-43.61	287.50	-2.71	-46.32
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C[C@@H]2CC[C@@H](C2)C1	REAL250005010572	1	37	0.0	-43.28	292.06	-3.15	-46.43
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010573	0	30	0.0	-57.72	264.37	-5.14	-62.86
CC1(C)CC(C[NH3+])(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010574	0	36	0.0	-48.91	297.69	-3.52	-52.43
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C2CC2)CC[NH2+]C1	REAL250005010575	0	34	0.0	-54.84	284.34	-2.74	-57.58
[NH3+]C1CCOC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010576	0	34	0.0	-76.97	293.83	-5.06	-82.03
[NH3+][C@@H]1C[C@H]2C[C@@H]1C[C@H]2C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010577	0	34	0.0	-43.99	273.78	-3.74	-47.73
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(C1)CC[NH2+]CC2	REAL250005010578	0	37	0.0	-71.32	305.99	-2.37	-73.69
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1[NH2+]CCC1C1CC1	REAL250005010579	0	33	-1.0	-93.04	286.82	-2.76	-95.80
O=C([N-]S(=O)(=O)C1=NNN=C1)C1[NH2+]CCC1C1CC1	REAL250005010579	1	34	0.0	-45.82	290.24	-2.75	-48.57
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010580	0	29	-1.0	-42.67	273.03	-5.11	-47.78
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=NNN=C3)C[C@@H]12	REAL250005010581	0	28	0.0	-66.51	258.81	-4.97	-71.48
NC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC2CCC(C2)C1	REAL250005010582	0	36	-1.0	-43.28	287.48	-2.70	-45.98
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC2CCC(C2)C1	REAL250005010582	1	37	0.0	-49.71	281.11	-3.67	-53.38
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCNC1	REAL250005010583	0	30	-1.0	-42.38	275.24	-5.35	-47.73
N#CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC[NH2+]C1	REAL250005010583	1	31	0.0	-54.27	277.04	-4.19	-58.46
CC([NH3+])CN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250005010584	0	33	0.0	-67.57	303.70	-5.07	-72.64
COC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010585	0	34	0.0	-47.62	287.41	-5.13	-52.75
[NH3+]CC1CC(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CO1	REAL250005010586	0	34	0.0	-69.37	294.65	-5.95	-75.32
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010587	0	35	0.0	-42.91	294.43	-3.94	-46.85
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250005010588	0	31	0.0	-48.06	267.61	-4.72	-52.78
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250005010588	1	30	-1.0	-42.85	264.52	-6.08	-48.93
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NN1	REAL250005010589	0	27	0.0	-82.30	260.76	-7.57	-89.87
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250005010589	1	27	0.0	-66.31	260.86	-7.58	-73.89
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250005010589	1	26	-1.0	-42.99	257.40	-7.99	-50.98
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010590	0	33	0.0	-37.61	279.20	-3.07	-40.68
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1C[C@H]2C[NH2+]C[C@H]2C1	REAL250005010591	0	34	0.0	-66.25	284.84	-3.24	-69.49
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010592	0	32	0.0	-41.09	269.51	-4.59	-45.68
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010593	0	32	0.0	-41.50	272.43	-4.69	-46.19
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010594	0	33	0.0	-38.48	279.22	-3.08	-41.56
CC12CC(C(=O)[N-]S(=O)(=O)C3=N[N-]N=C3)(C1)[NH2+]C2	REAL250005010595	0	30	-1.0	-85.93	271.35	-3.99	-89.92
CC12CC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)(C1)[NH2+]C2	REAL250005010595	1	31	0.0	-44.17	274.69	-3.95	-48.12
NC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=NS1	REAL250005010596	0	25	-1.0	-42.79	260.03	-6.39	-49.18
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010597	0	35	0.0	-43.17	294.30	-4.10	-47.27
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010598	0	33	0.0	-64.08	278.91	-3.37	-67.45
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C2CCC2)CC[NH2+]C1	REAL250005010599	0	37	0.0	-58.63	302.11	-2.57	-61.20
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C[NH2+]C2	REAL250005010600	0	31	0.0	-62.96	271.63	-3.57	-66.53
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC[NH2+]C1	REAL250005010601	0	34	0.0	-55.69	292.12	-3.24	-58.93
CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC[NH2+]C1	REAL250005010602	0	36	0.0	-43.17	287.09	-2.25	-45.42
O=C([N-]S(=O)(=O)C1=NNN=C1)C1(C2CCC[NH2+]2)CC1	REAL250005010603	0	34	0.0	-45.83	288.51	-2.74	-48.57
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010604	0	31	0.0	-44.24	262.23	-6.66	-50.90
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010605	0	30	0.0	-51.04	263.26	-5.13	-56.17
CC(C)(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC[NH2+]C1	REAL250005010606	0	36	0.0	-65.24	292.95	-3.26	-68.50
NC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC=CCC1	REAL250005010607	0	33	-1.0	-43.50	286.40	-3.94	-47.44
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC=CCC1	REAL250005010607	1	34	0.0	-46.20	288.06	-3.37	-49.57
NC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCSCC1	REAL250005010608	0	30	-1.0	-41.52	273.98	-4.53	-46.05
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCSCC1	REAL250005010608	1	31	0.0	-45.60	268.25	-3.41	-49.01
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)(C1)OC2	REAL250005010609	0	29	0.0	-72.49	264.74	-7.27	-79.76
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010610	0	29	-1.0	-42.97	280.47	-5.07	-48.04
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1F	REAL250005010611	0	26	-1.0	-53.16	257.06	-3.85	-57.01
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(C1)CC[NH2+]C2	REAL250005010612	0	34	0.0	-67.50	291.29	-3.00	-70.50
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@]12CCC[C@@H]1[NH2+]CCC2	REAL250005010613	0	37	0.0	-59.71	295.62	-2.39	-62.10
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)S1	REAL250005010614	0	25	-1.0	-46.13	262.41	-7.06	-53.19
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)S1	REAL250005010614	1	26	0.0	-73.98	265.87	-6.67	-80.65
CN1N=C(C[NH3+])C=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010615	0	30	0.0	-66.50	278.66	-5.72	-72.22
CN1N=C(CN)C=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010615	1	29	-1.0	-44.16	275.19	-6.12	-50.28
CC(C)(C)CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010616	0	38	0.0	-64.17	305.66	-3.82	-67.99
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010617	0	29	-1.0	-42.99	271.51	-7.15	-50.14
N[C@@H](CC1=CNC=N1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010618	0	29	-1.0	-48.64	276.72	-5.89	-54.53
N[C@@H](CC1=CN=CN1)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010618	1	29	-1.0	-43.93	276.39	-5.90	-49.83
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2(C1)CCC[NH2+]C2	REAL250005010619	0	37	0.0	-69.69	305.66	-2.34	-72.03
CC1(CC(=O)[N-]S(=O)(=O)C2=NNN=C2)CC[NH2+]C1	REAL250005010620	0	33	0.0	-53.08	277.29	-3.72	-56.80
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC1C1CCC[NH2+]C1	REAL250005010621	0	37	0.0	-70.08	313.18	-1.96	-72.04
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010622	0	29	0.0	-66.73	264.16	-5.55	-72.28
[NH3+]CCC1=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=NO1	REAL250005010623	0	29	0.0	-83.53	278.12	-5.70	-89.23
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010624	0	30	0.0	-46.97	263.49	-4.65	-51.62
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=NNN=C1)C1=CC=CN=C1	REAL250005010625	0	32	0.0	-43.57	288.84	-4.77	-48.34
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010626	0	31	0.0	-55.18	269.18	-4.73	-59.91
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005010627	0	31	0.0	-68.67	268.30	-3.71	-72.38
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CO1	REAL250005010628	0	31	0.0	-64.85	274.44	-6.73	-71.58
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC([NH3+])CCO1	REAL250005010629	0	34	0.0	-58.78	287.36	-6.09	-64.87
[NH3+][C@@H]1C[C@@H]2CC(C(=O)[N-]S(=O)(=O)C3=NNN=C3)C[C@H]12	REAL250005010630	0	34	0.0	-59.12	282.92	-3.81	-62.93
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=CC[NH2+]CCC1	REAL250005010631	0	31	0.0	-66.50	267.44	-3.38	-69.88
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC[NH2+]C12CCC2	REAL250005010632	0	34	0.0	-58.23	286.25	-3.24	-61.47
CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC([NH3+])C1	REAL250005010633	0	30	0.0	-64.38	265.88	-5.16	-69.54
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010634	0	31	0.0	-67.38	275.52	-4.22	-71.60
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1CO[C@H]2C[NH2+]C[C@H]21	REAL250005010635	0	32	0.0	-53.98	273.13	-5.76	-59.74
CC1(C)C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)O1	REAL250005010636	0	34	0.0	-60.67	288.33	-3.96	-64.63
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=COC2=C1CNC2	REAL250005010637	0	27	-1.0	-49.72	261.64	-5.99	-55.71
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)C1=COC2=C1C[NH2+]C2	REAL250005010637	1	27	-1.0	-117.77	261.72	-4.50	-122.27
O=C([N-]S(=O)(=O)C1=NNN=C1)C1=COC2=C1C[NH2+]C2	REAL250005010637	1	28	0.0	-67.76	265.15	-4.49	-72.25
[NH3+]C1CCCC2C(C(=O)[N-]S(=O)(=O)C3=NNN=C3)C21	REAL250005010638	0	34	0.0	-41.29	271.00	-3.14	-44.43
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010639	0	33	0.0	-52.90	278.05	-3.75	-56.65
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C[NH2+]1	REAL250005010640	0	34	0.0	-55.94	289.91	-4.08	-60.02
CC1(C)COC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CN1	REAL250005010640	1	33	-1.0	-47.26	287.06	-5.27	-52.53
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250005010641	0	33	0.0	-61.05	284.26	-4.59	-65.64
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC=CC1	REAL250005010642	0	31	0.0	-48.61	268.66	-3.77	-52.38
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC2CC1C[NH2+]C2	REAL250005010643	0	34	0.0	-37.33	269.62	-2.53	-39.86
O=C([N-]S(=O)(=O)C1=NNN=C1)C1CC[NH2+]C12CC2	REAL250005010644	0	31	0.0	-53.94	272.81	-3.66	-57.60
CC(C)[C@@H]1C[NH2+]C[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010645	0	36	0.0	-52.43	299.96	-3.12	-55.55
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010646	0	30	0.0	-74.36	272.07	-4.91	-79.27
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010647	0	30	0.0	-66.44	273.31	-4.88	-71.32
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=NNN=C3)C[C@H]12	REAL250005010648	0	28	0.0	-72.90	257.68	-4.95	-77.85
[NH3+]CC1=C(F)C=CC=C1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010649	0	30	0.0	-38.52	276.18	-3.64	-42.16
[NH3+][C@@H]1C[C@@H]2CC[C@@]1(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C2	REAL250005010650	0	34	0.0	-51.31	283.38	-3.98	-55.29
NC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCCOC1	REAL250005010651	0	33	-1.0	-43.60	284.47	-6.23	-49.83
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CCCOC1	REAL250005010651	1	34	0.0	-47.30	287.21	-5.69	-52.99
O=C([N-]S(=O)(=O)C1=NNN=C1)C1C=CC[NH2+]C1	REAL250005010652	0	28	0.0	-57.24	252.77	-4.23	-61.47
NC1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC(F)(F)C1	REAL250005010653	0	26	-1.0	-39.26	254.74	-5.61	-44.87
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005010654	0	30	-1.0	-43.57	267.21	-6.52	-50.09
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=N[N-]N=C1	REAL250005010654	1	30	-1.0	-82.18	266.40	-5.29	-87.47
O=C([N-]S(=O)(=O)C1=N[N-]N=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005010655	0	30	-1.0	-85.09	261.83	-3.61	-88.70
O=C([N-]S(=O)(=O)C1=NNN=C1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005010655	1	31	0.0	-40.93	265.25	-3.61	-44.54
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)C1	REAL250005010656	0	33	-1.0	-89.75	283.62	-5.12	-94.87
COC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010656	1	34	0.0	-43.83	286.88	-5.09	-48.92
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=N[N-]N=C2)C1	REAL250005010657	0	33	-1.0	-83.76	294.55	-4.76	-88.52
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=C[N-]N=N2)C1	REAL250005010657	1	33	-1.0	-83.57	294.62	-4.84	-88.41
CCO[C@H]1C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005010657	1	34	0.0	-41.57	298.33	-4.75	-46.32
NC(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC2CC2C1	REAL250005010658	0	33	-1.0	-42.61	290.27	-3.70	-46.31
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC2CC2C1	REAL250005010658	1	34	0.0	-50.04	286.23	-3.25	-53.29
[NH3+]CCN1C=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250005010659	0	30	0.0	-78.76	283.88	-5.92	-84.68
CC1CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C[NH2+]1	REAL250005010660	0	30	0.0	-55.04	263.85	-4.19	-59.23
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C12CC(C1)C[NH2+]2	REAL250005010661	0	29	0.0	-46.52	283.79	0.55	-45.97
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010662	0	30	0.0	-64.71	286.29	-0.53	-65.24
[NH3+]C1(CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CC1	REAL250005010663	0	28	0.0	-45.72	280.74	-0.65	-46.37
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010664	0	30	0.0	-57.99	281.00	-0.75	-58.74
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C1	REAL250005010665	0	29	0.0	-75.64	288.43	-0.09	-75.73
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010666	0	28	0.0	-54.17	277.51	-0.55	-54.72
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005010667	0	29	0.0	-41.82	279.26	0.67	-41.15
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005010668	0	29	0.0	-40.65	278.21	0.81	-39.84
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1CCC[NH2+]1	REAL250005010669	0	28	0.0	-39.20	273.98	0.29	-38.91
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010670	0	27	0.0	-62.67	272.61	-1.14	-63.81
CC(N)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010671	0	23	-1.0	-44.18	247.08	-2.21	-46.39
CC([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010671	1	24	0.0	-43.83	250.68	-1.96	-45.79
CC(C)C(N)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010672	0	29	-1.0	-41.21	284.11	-0.50	-41.71
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010672	1	30	0.0	-42.37	285.24	-0.20	-42.57
[NH3+]CCCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010673	0	30	0.0	-67.94	294.11	-0.35	-68.29
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010674	0	26	-1.0	-44.61	266.04	-1.48	-46.09
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010674	1	27	0.0	-42.06	269.13	-1.15	-43.21
NOCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010675	0	21	-1.0	-46.04	239.90	-1.65	-47.69
C[NH2+]CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010676	0	24	0.0	-40.66	251.30	-0.61	-41.27
NC1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CC1	REAL250005010677	0	24	-1.0	-44.61	256.61	-1.35	-45.96
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010678	0	27	0.0	-52.48	272.86	-0.06	-52.54
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005010679	0	29	0.0	-36.65	282.62	0.98	-35.67
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010680	0	27	0.0	-40.56	268.27	-1.11	-41.67
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1CC[NH2+]C1	REAL250005010681	0	28	0.0	-51.75	273.36	0.07	-51.68
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010682	0	30	0.0	-37.30	290.15	0.76	-36.54
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010683	0	28	0.0	-37.10	282.97	0.95	-36.15
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010684	0	23	-1.0	-41.00	247.36	-2.28	-43.28
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010684	1	24	0.0	-43.85	250.68	-1.96	-45.81
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010685	0	27	0.0	-39.56	268.19	-0.08	-39.64
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010686	0	29	-1.0	-41.23	284.11	-0.50	-41.73
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010686	1	30	0.0	-42.80	284.34	-0.54	-43.34
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@@H]1CCC[NH2+]1	REAL250005010687	0	28	0.0	-39.26	273.29	0.28	-38.98
C[C@H](N)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010688	0	23	-1.0	-44.29	247.37	-2.28	-46.57
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010688	1	24	0.0	-43.66	250.68	-1.96	-45.62
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010689	0	29	-1.0	-41.72	282.85	-0.84	-42.56
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010689	1	30	0.0	-42.53	283.93	-0.55	-43.08
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005010690	0	29	0.0	-66.94	286.11	0.91	-66.03
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010691	0	27	0.0	-39.13	272.98	0.24	-38.89
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C1	REAL250005010692	0	28	0.0	-62.88	277.42	-0.72	-63.60
CCCC(N)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010693	0	29	-1.0	-44.50	287.54	-0.71	-45.21
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010693	1	30	0.0	-42.39	290.63	-0.38	-42.77
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010694	0	27	0.0	-39.62	268.19	-0.08	-39.70
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010695	0	27	0.0	-58.32	268.51	-1.25	-59.57
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010696	0	27	0.0	-40.20	268.27	-1.11	-41.31
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010697	0	27	0.0	-40.58	268.27	-1.11	-41.69
NC1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CCC1	REAL250005010698	0	27	-1.0	-43.35	272.90	-0.89	-44.24
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CCC1	REAL250005010698	1	28	0.0	-48.43	274.85	-0.61	-49.04
[NH3+]CCOCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010699	0	28	0.0	-59.14	284.92	-1.58	-60.72
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010700	0	30	0.0	-61.72	290.59	-0.41	-62.13
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010701	0	30	0.0	-37.89	283.56	-0.53	-38.42
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010702	0	26	-1.0	-44.59	266.04	-1.48	-46.07
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010702	1	27	0.0	-42.21	269.12	-1.15	-43.36
COCC(N)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010703	0	27	-1.0	-40.67	280.97	-3.22	-43.89
CC1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C[NH2+]C1	REAL250005010704	0	28	0.0	-52.05	275.87	-0.21	-52.26
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010705	0	28	0.0	-60.23	283.54	-1.84	-62.07
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010706	0	26	0.0	-41.10	278.73	0.73	-40.37
C#CCNCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010706	1	25	-1.0	-44.60	275.75	-0.63	-45.23
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010707	0	30	0.0	-37.82	289.86	0.75	-37.07
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010708	0	30	0.0	-53.24	290.25	0.63	-52.61
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010709	0	30	0.0	-39.20	286.99	0.59	-38.61
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C1	REAL250005010710	0	28	0.0	-62.52	277.49	-0.72	-63.24
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010711	0	30	0.0	-59.17	284.80	-0.61	-59.78
NC(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C1CC1	REAL250005010712	0	27	-1.0	-41.80	275.10	-0.51	-42.31
[NH3+]C(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C1CC1	REAL250005010712	1	28	0.0	-42.54	279.82	-0.25	-42.79
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010713	0	30	0.0	-64.30	289.78	-0.62	-64.92
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010714	0	27	0.0	-39.63	268.19	-0.09	-39.72
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CC1	REAL250005010715	0	28	0.0	-46.80	281.10	0.40	-46.40
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1=CC[NH2+]C1	REAL250005010716	0	26	0.0	-62.99	268.32	0.01	-62.98
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1=CCC[NH2+]C1	REAL250005010717	0	29	0.0	-62.26	283.52	0.89	-61.37
C=CCC(N)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010718	0	27	-1.0	-44.13	280.31	-0.96	-45.09
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010718	1	28	0.0	-39.76	283.44	-0.63	-40.39
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010719	0	27	-1.0	-43.32	275.24	-4.40	-47.72
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010720	0	27	-1.0	-43.32	275.24	-4.40	-47.72
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010721	0	30	0.0	-50.33	294.54	0.79	-49.54
NC1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CC=CC1	REAL250005010722	0	28	-1.0	-43.59	281.65	-0.41	-44.00
[NH3+]C1(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)CC=CC1	REAL250005010722	1	29	0.0	-47.77	285.07	-0.14	-47.91
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010723	0	27	0.0	-63.54	279.08	-1.09	-64.63
C[C@H](ON)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010724	0	24	-1.0	-47.37	260.10	-0.93	-48.30
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C[C@@H]12	REAL250005010725	0	29	0.0	-64.30	289.73	-0.01	-64.31
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010726	0	24	-1.0	-45.98	260.80	-0.95	-46.93
NOCCCC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010727	0	27	-1.0	-45.64	282.35	-1.10	-46.74
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010728	0	27	-1.0	-42.70	280.45	-3.16	-45.86
CC(C)(ON)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010729	0	27	-1.0	-47.92	276.26	-0.20	-48.12
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010730	0	30	0.0	-39.22	286.72	-0.31	-39.53
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010731	0	30	0.0	-39.61	286.72	-0.31	-39.92
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010732	0	23	-1.0	-40.49	253.31	-2.14	-42.63
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010733	0	29	-1.0	-41.31	289.49	-0.68	-41.99
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010733	1	30	0.0	-42.60	290.62	-0.38	-42.98
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl	REAL250005010734	0	25	0.0	-60.03	261.47	-1.18	-61.21
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)CC=C(Cl)Cl)C[C@H]12	REAL250005010735	0	29	0.0	-72.62	288.48	0.02	-72.60
O=C([N-]S(=O)(=O)CC=C(Cl)Cl)C1C=CC[NH2+]C1	REAL250005010736	0	29	0.0	-55.12	283.69	0.70	-54.42
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250005010737	0	46	-1.0	-49.06	352.48	1.14	-47.92
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005010737	1	47	0.0	-43.90	355.67	1.45	-42.45
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250005010738	0	46	-1.0	-45.61	354.30	1.15	-44.46
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005010738	1	47	0.0	-45.55	354.43	1.70	-43.85
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010739	0	47	0.0	-41.61	355.83	1.79	-39.82
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005010740	0	45	0.0	-39.54	341.08	2.43	-37.11
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010741	0	47	0.0	-41.59	355.83	1.79	-39.80
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005010742	0	43	0.0	-49.20	331.40	1.88	-47.32
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010743	0	44	-1.0	-48.67	347.96	1.18	-47.49
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010743	1	45	0.0	-45.29	351.04	1.51	-43.78
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005010744	0	45	0.0	-56.35	337.04	1.96	-54.39
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005010745	0	44	0.0	-67.93	333.90	0.80	-67.13
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005010746	0	42	0.0	-48.14	328.35	0.67	-47.47
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005010747	0	44	0.0	-60.84	328.61	0.58	-60.26
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005010748	0	43	0.0	-79.81	336.03	1.23	-78.58
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005010749	0	45	0.0	-45.31	342.89	1.67	-43.64
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250005010750	0	45	0.0	-59.75	346.10	2.38	-57.37
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250005010751	0	45	0.0	-56.99	345.01	0.11	-56.88
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005010752	0	45	0.0	-58.77	347.00	1.39	-57.38
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005010753	0	45	0.0	-70.89	346.26	1.38	-69.51
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005010754	0	45	0.0	-39.59	336.85	1.42	-38.17
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005010755	0	42	0.0	-56.71	325.11	0.78	-55.93
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005010756	0	43	0.0	-44.01	326.87	2.00	-42.01
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005010757	0	43	0.0	-47.25	327.98	0.54	-46.71
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005010758	0	43	0.0	-44.44	325.46	1.91	-42.53
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005010759	0	42	0.0	-41.29	321.59	1.62	-39.67
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005010760	0	45	0.0	-65.87	339.82	2.20	-63.67
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250005010761	0	41	-1.0	-54.83	332.01	2.32	-52.51
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250005010762	0	41	-1.0	-55.45	331.88	2.34	-53.11
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005010763	0	41	0.0	-66.04	320.22	0.19	-65.85
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005010764	0	45	0.0	-61.16	339.67	2.16	-59.00
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)N	REAL250005010765	0	37	-1.0	-48.32	294.98	-0.95	-49.27
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005010765	1	38	0.0	-45.42	297.90	-0.56	-45.98
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250005010766	0	43	-1.0	-48.70	329.76	0.80	-47.90
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005010766	1	44	0.0	-44.34	332.85	1.12	-43.22
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250005010767	0	46	-1.0	-45.60	354.31	1.15	-44.45
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005010767	1	47	0.0	-43.87	355.39	1.44	-42.43
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005010768	0	44	0.0	-71.47	341.72	0.98	-70.49
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250005010769	0	41	-1.0	-49.95	328.90	-3.99	-53.94
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010770	0	40	-1.0	-48.65	313.65	-0.15	-48.80
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010770	1	41	0.0	-44.10	316.73	0.18	-43.92
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250005010771	0	41	-1.0	-50.54	327.29	2.62	-47.92
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CON	REAL250005010772	0	35	-1.0	-50.07	287.51	-0.32	-50.39
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250005010773	0	38	0.0	-42.72	298.91	0.72	-42.00
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250005010774	0	46	-1.0	-49.18	344.27	1.28	-47.90
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250005010775	0	44	-1.0	-51.33	336.61	1.07	-50.26
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005010775	1	45	0.0	-52.15	340.63	1.26	-50.89
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005010776	0	47	0.0	-73.40	363.22	1.76	-71.64
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005010777	0	38	-1.0	-48.86	304.22	-0.02	-48.88
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250005010778	0	41	0.0	-55.43	320.46	1.27	-54.16
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005010779	0	43	0.0	-42.25	330.95	2.24	-40.01
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250005010780	0	44	-1.0	-50.56	339.09	1.40	-49.16
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005010780	1	45	0.0	-48.73	342.71	1.74	-46.99
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005010781	0	41	0.0	-42.40	315.88	0.22	-42.18
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010782	0	46	-1.0	-49.94	351.06	1.14	-48.80
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010782	1	47	0.0	-48.34	353.41	1.51	-46.83
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005010783	0	42	0.0	-54.60	320.97	1.40	-53.20
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005010784	0	42	0.0	-65.71	336.13	-2.74	-68.45
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250005010784	1	41	-1.0	-45.93	332.84	-3.15	-49.08
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005010785	0	45	0.0	-41.20	352.26	3.12	-38.08
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005010786	0	45	0.0	-51.90	352.13	2.84	-49.06
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005010787	0	44	0.0	-39.40	337.76	2.08	-37.32
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005010788	0	47	0.0	-52.12	359.32	2.65	-49.47
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005010789	0	42	0.0	-39.36	330.58	2.28	-37.08
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005010790	0	37	-1.0	-48.17	294.69	-0.88	-49.05
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005010790	1	38	0.0	-45.71	298.29	-0.63	-46.34
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005010791	0	45	0.0	-39.92	339.79	2.46	-37.46
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250005010792	0	41	0.0	-41.66	315.79	1.25	-40.41
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250005010793	0	43	-1.0	-48.71	329.75	0.80	-47.91
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005010793	1	44	0.0	-44.76	331.95	0.79	-43.97
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005010794	0	42	0.0	-41.45	320.91	1.62	-39.83
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005010795	0	45	0.0	-39.96	339.78	2.46	-37.50
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005010796	0	37	-1.0	-48.32	294.98	-0.95	-49.27
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005010796	1	38	0.0	-45.69	298.29	-0.63	-46.32
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250005010797	0	43	-1.0	-49.37	328.50	0.46	-48.91
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005010797	1	44	0.0	-44.31	332.85	1.12	-43.19
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010798	0	46	-1.0	-48.80	347.76	1.44	-47.36
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010798	1	47	0.0	-44.45	350.86	1.76	-42.69
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005010799	0	43	0.0	-70.70	333.71	2.24	-68.46
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005010800	0	45	0.0	-39.11	341.33	2.50	-36.61
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005010801	0	43	0.0	-64.31	331.87	0.89	-63.42
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250005010801	1	42	-1.0	-51.58	328.70	-0.47	-52.05
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010802	0	41	0.0	-41.31	320.59	1.57	-39.74
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005010803	0	42	0.0	-65.89	325.09	0.61	-65.28
CCCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010804	0	43	-1.0	-45.42	337.10	0.65	-44.77
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010804	1	44	0.0	-44.50	338.23	0.95	-43.55
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250005010805	0	39	-1.0	-43.54	319.39	0.03	-43.51
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005010805	1	40	0.0	-40.59	322.67	1.43	-39.16
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250005010806	0	44	-1.0	-49.69	347.32	-1.08	-50.77
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250005010806	1	45	0.0	-46.74	350.41	-0.76	-47.50
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250005010807	0	41	0.0	-41.71	315.81	1.24	-40.47
CCCCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010808	0	46	-1.0	-45.38	358.60	1.43	-43.95
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010808	1	47	0.0	-44.49	359.73	1.73	-42.76
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005010809	0	41	0.0	-61.05	316.13	0.08	-60.97
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005010810	0	45	0.0	-55.73	340.35	1.91	-53.82
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005010811	0	41	0.0	-42.40	315.88	0.22	-42.18
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005010812	0	41	0.0	-42.42	315.88	0.22	-42.20
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005010813	0	47	0.0	-40.06	348.07	1.63	-38.43
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250005010814	0	40	-1.0	-52.08	326.87	1.41	-50.67
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005010815	0	41	-1.0	-47.43	320.50	0.44	-46.99
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005010815	1	42	0.0	-51.35	322.46	0.72	-50.63
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250005010816	0	42	-1.0	-47.41	328.67	-1.27	-48.68
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005010817	0	45	0.0	-47.18	339.82	2.36	-44.82
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250005010818	0	42	-1.0	-46.88	327.96	-1.33	-48.21
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005010819	0	42	0.0	-62.14	332.52	-0.25	-62.39
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005010820	0	47	0.0	-63.03	354.58	1.36	-61.67
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005010821	0	44	0.0	-64.82	338.19	0.92	-63.90
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005010822	0	44	0.0	-40.44	331.08	0.78	-39.66
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005010823	0	42	0.0	-56.60	327.74	1.45	-55.15
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010824	0	40	-1.0	-48.65	313.65	-0.15	-48.80
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010824	1	41	0.0	-44.10	316.73	0.18	-43.92
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005010825	0	45	0.0	-40.39	341.63	1.97	-38.42
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(N)COC	REAL250005010826	0	41	-1.0	-46.62	328.06	-1.83	-48.45
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005010827	0	47	0.0	-68.65	345.17	1.32	-67.33
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005010828	0	42	0.0	-54.55	323.48	1.12	-53.43
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250005010829	0	42	0.0	-63.07	331.15	-0.51	-63.58
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010830	0	40	0.0	-43.38	326.34	2.06	-41.32
C#CCNCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010830	1	39	-1.0	-48.88	323.36	0.69	-48.19
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005010831	0	47	0.0	-40.62	359.88	3.00	-37.62
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250005010832	0	45	0.0	-48.72	338.34	2.45	-46.27
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010833	0	44	0.0	-40.04	337.48	2.08	-37.96
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010834	0	47	0.0	-39.67	358.99	2.85	-36.82
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005010835	0	45	0.0	-38.01	347.46	2.80	-35.21
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005010836	0	45	0.0	-64.28	341.23	2.19	-62.09
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005010837	0	43	0.0	-64.31	331.87	0.89	-63.42
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250005010837	1	42	-1.0	-51.74	328.69	-0.47	-52.21
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250005010838	0	40	-1.0	-56.40	327.91	1.31	-55.09
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005010839	0	45	0.0	-43.18	339.47	1.27	-41.91
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250005010840	0	44	-1.0	-45.36	347.73	1.38	-43.98
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005010840	1	45	0.0	-44.27	348.17	1.73	-42.54
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005010841	0	43	0.0	-64.31	331.87	0.89	-63.42
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250005010841	1	42	-1.0	-51.60	328.70	-0.47	-52.07
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250005010842	0	44	-1.0	-45.95	341.89	1.16	-44.79
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005010842	1	45	0.0	-45.20	344.63	1.53	-43.67
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250005010843	0	44	0.0	-56.19	337.86	1.96	-54.23
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010844	0	44	0.0	-40.65	333.41	2.01	-38.64
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005010845	0	42	0.0	-65.89	325.10	0.61	-65.28
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005010846	0	44	0.0	-62.17	332.40	0.70	-61.47
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250005010847	0	40	-1.0	-58.00	327.77	0.44	-57.56
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250005010848	0	47	0.0	-66.27	363.46	2.86	-63.41
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250005010849	0	39	-1.0	-42.85	318.19	0.06	-42.79
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005010849	1	40	0.0	-39.51	322.89	1.47	-38.04
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005010850	0	45	0.0	-43.55	336.73	2.24	-41.31
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250005010851	0	41	-1.0	-49.97	328.91	-3.99	-53.96
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005010852	0	43	0.0	-39.67	327.98	-1.21	-40.88
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250005010853	0	45	0.0	-40.40	348.77	-0.66	-41.06
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005010854	0	41	-1.0	-45.86	322.71	0.81	-45.05
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005010854	1	42	0.0	-44.42	327.43	1.07	-43.35
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005010855	0	44	0.0	-67.57	337.39	0.70	-66.87
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250005010856	0	41	0.0	-41.67	315.79	1.25	-40.42
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250005010857	0	42	0.0	-49.46	328.70	1.73	-47.73
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010858	0	46	-1.0	-45.39	358.60	1.43	-43.96
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010858	1	47	0.0	-44.49	359.73	1.73	-42.76
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250005010859	0	40	-1.0	-50.66	327.25	1.43	-49.23
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250005010860	0	44	-1.0	-49.58	342.71	0.91	-48.67
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005010861	0	45	0.0	-68.78	342.19	1.21	-67.57
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005010862	0	40	0.0	-66.32	315.93	1.33	-64.99
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005010863	0	43	0.0	-65.83	331.12	2.22	-63.61
C=CCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010864	0	41	-1.0	-48.53	326.90	0.38	-48.15
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010864	1	42	0.0	-41.95	331.05	0.70	-41.25
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005010865	0	41	-1.0	-47.37	322.84	-3.08	-50.45
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005010866	0	41	-1.0	-47.37	322.84	-3.08	-50.45
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005010867	0	45	0.0	-61.22	339.68	2.17	-59.05
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005010868	0	42	0.0	-74.51	343.25	0.77	-73.74
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005010869	0	45	0.0	-40.36	341.62	1.97	-38.39
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005010870	0	45	0.0	-40.44	342.12	1.95	-38.49
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250005010871	0	46	-1.0	-50.34	343.95	0.99	-49.35
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005010871	1	47	0.0	-48.59	346.41	1.36	-47.23
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005010872	0	45	0.0	-67.27	353.48	-0.42	-67.69
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005010873	0	45	0.0	-67.09	349.16	1.40	-65.69
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005010874	0	45	0.0	-69.62	345.86	1.31	-68.31
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005010875	0	45	0.0	-53.47	341.05	1.13	-52.34
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010876	0	47	0.0	-63.69	356.64	1.73	-61.96
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005010877	0	45	0.0	-64.07	347.13	1.64	-62.43
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010878	0	44	0.0	-53.05	342.15	2.12	-50.93
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250005010879	0	44	-1.0	-47.92	346.08	-0.92	-48.84
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250005010880	0	42	-1.0	-47.69	329.25	0.93	-46.76
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005010880	1	43	0.0	-50.50	332.68	1.19	-49.31
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005010881	0	41	0.0	-66.45	326.69	0.23	-66.22
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010882	0	45	0.0	-52.51	354.95	2.68	-49.83
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250005010883	0	38	-1.0	-50.07	308.41	0.38	-49.69
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005010884	0	45	0.0	-60.47	342.58	1.12	-59.35
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005010885	0	43	0.0	-67.76	337.34	1.32	-66.44
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250005010886	0	38	-1.0	-51.55	307.72	0.39	-51.16
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCON	REAL250005010887	0	41	-1.0	-49.93	329.96	0.23	-49.70
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250005010888	0	41	-1.0	-46.62	328.06	-1.83	-48.45
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005010889	0	47	0.0	-40.04	348.07	1.63	-38.41
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005010890	0	47	0.0	-41.36	350.97	1.53	-39.83
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250005010891	0	41	-1.0	-52.06	323.87	1.13	-50.93
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010892	0	44	0.0	-41.49	334.32	1.02	-40.47
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010893	0	44	0.0	-41.49	334.33	1.02	-40.47
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005010894	0	45	0.0	-58.93	340.56	1.26	-57.67
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005010895	0	37	-1.0	-44.18	300.92	-0.81	-44.99
CCOCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010896	0	44	-1.0	-44.72	350.43	-0.93	-45.65
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010897	0	43	-1.0	-48.80	335.14	0.62	-48.18
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)CC	REAL250005010897	1	44	0.0	-44.53	338.23	0.95	-43.58
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250005010898	0	44	0.0	-67.75	338.32	0.80	-66.95
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005010899	0	45	0.0	-48.50	342.05	1.63	-46.87
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005010900	0	39	0.0	-62.92	309.07	0.15	-62.77
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005010901	0	45	0.0	-67.47	343.65	1.11	-66.36
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005010902	0	43	0.0	-76.33	336.09	1.35	-74.98
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005010903	0	43	0.0	-58.02	331.30	2.03	-55.99
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005010904	0	45	0.0	-58.11	342.28	2.11	-56.00
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010905	0	45	0.0	-68.05	343.38	1.55	-66.50
CC(C)(CCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1)C1CC1	REAL250005010906	0	43	0.0	-48.29	337.83	1.42	-46.87
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010907	0	45	0.0	-41.33	341.76	1.49	-39.84
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+])C1CC1	REAL250005010908	0	43	0.0	-56.76	334.58	1.53	-55.23
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1)C1CC1	REAL250005010909	0	43	0.0	-41.58	330.37	2.35	-39.23
CC(C)(CCS(=O)(=O)[N-]C(=O)CCC[NH3+])C1CC1	REAL250005010910	0	42	0.0	-66.07	329.70	0.94	-65.13
CC(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010911	0	38	-1.0	-48.39	304.46	-0.20	-48.59
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010911	1	39	0.0	-45.86	307.77	0.12	-45.74
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010912	0	44	-1.0	-45.41	341.21	1.58	-43.83
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010912	1	45	0.0	-44.44	342.33	1.88	-42.56
CC(C)(CCS(=O)(=O)[N-]C(=O)CCCC[NH3+])C1CC1	REAL250005010913	0	45	0.0	-71.59	351.20	1.73	-69.86
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010914	0	41	-1.0	-48.82	323.13	0.60	-48.22
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010914	1	42	0.0	-44.25	326.22	0.93	-43.32
CC(C)(CCS(=O)(=O)[N-]C(=O)CON)C1CC1	REAL250005010915	0	36	-1.0	-50.18	296.99	0.43	-49.75
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010916	0	39	0.0	-42.90	308.39	1.47	-41.43
CC(C)(CCS(=O)(=O)[N-]C(=O)C1(N)CC1)C1CC1	REAL250005010917	0	39	-1.0	-47.37	314.09	0.72	-46.65
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010918	0	42	0.0	-55.47	329.94	2.02	-53.45
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010919	0	42	0.0	-42.49	325.36	0.97	-41.52
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1)C1CC1	REAL250005010920	0	43	0.0	-54.70	330.45	2.15	-52.55
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010921	0	45	0.0	-39.51	347.24	2.83	-36.68
CC(C)(CCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1)C1CC1	REAL250005010922	0	43	0.0	-39.44	340.06	3.03	-36.41
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010923	0	38	-1.0	-48.33	304.16	-0.13	-48.46
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010923	1	39	0.0	-45.85	307.76	0.12	-45.73
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010924	0	42	0.0	-41.82	325.27	2.00	-39.82
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010925	0	44	-1.0	-45.92	340.34	1.24	-44.68
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010925	1	45	0.0	-44.47	342.34	1.88	-42.59
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1)C1CC1	REAL250005010926	0	43	0.0	-41.59	330.39	2.37	-39.22
C[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010927	0	38	-1.0	-48.21	304.15	-0.14	-48.35
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010927	1	39	0.0	-45.82	307.77	0.12	-45.70
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010928	0	44	-1.0	-49.50	337.97	1.21	-48.29
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010928	1	45	0.0	-44.93	341.02	1.53	-43.40
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010929	0	42	0.0	-41.49	330.07	2.32	-39.17
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1)C1CC1	REAL250005010930	0	43	0.0	-65.97	334.51	1.36	-64.61
CCCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010931	0	44	-1.0	-45.48	346.58	1.40	-44.08
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010931	1	45	0.0	-44.65	347.71	1.70	-42.95
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010932	0	42	0.0	-41.81	325.27	2.00	-39.81
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010933	0	42	0.0	-61.19	325.60	0.83	-60.36
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010934	0	42	0.0	-42.51	325.35	0.97	-41.54
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010935	0	42	0.0	-42.53	325.35	0.97	-41.56
CC(C)(CCS(=O)(=O)[N-]C(=O)C1(N)CCC1)C1CC1	REAL250005010936	0	42	-1.0	-47.59	329.99	1.19	-46.40
CC(C)(CCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1)C1CC1	REAL250005010936	1	43	0.0	-51.56	331.90	1.50	-50.06
CC(C)(CCS(=O)(=O)[N-]C(=O)COCC[NH3+])C1CC1	REAL250005010937	0	43	0.0	-62.26	342.00	0.50	-61.76
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010938	0	45	0.0	-65.03	347.67	1.67	-63.36
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010939	0	45	0.0	-59.38	340.27	1.23	-58.15
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010940	0	41	-1.0	-48.84	323.13	0.60	-48.24
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010940	1	42	0.0	-44.29	326.22	0.93	-43.36
COCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010941	0	42	-1.0	-44.61	338.05	-1.14	-45.75
CC(C)(CCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1)C1CC1	REAL250005010942	0	43	0.0	-54.77	332.96	1.87	-52.90
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010943	0	43	0.0	-63.25	340.63	0.24	-63.01
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010944	0	41	0.0	-43.49	335.82	2.81	-40.68
C#CCNCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010944	1	40	-1.0	-48.97	332.84	1.45	-47.52
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010945	0	45	0.0	-40.12	346.96	2.84	-37.28
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010946	0	45	0.0	-56.30	347.34	2.71	-53.59
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010947	0	45	0.0	-41.53	344.08	2.67	-38.86
CC(C)(CCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1)C1CC1	REAL250005010948	0	43	0.0	-64.68	333.94	1.32	-63.36
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010949	0	45	0.0	-62.26	341.89	1.46	-60.80
CC(C)(CCS(=O)(=O)[N-]C(=O)C(N)C1CC1)C1CC1	REAL250005010950	0	42	-1.0	-49.44	330.58	1.55	-47.89
CC(C)(CCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1)C1CC1	REAL250005010950	1	43	0.0	-44.55	336.91	1.82	-42.73
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010951	0	45	0.0	-67.70	346.88	1.45	-66.25
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010952	0	42	0.0	-41.80	325.27	2.00	-39.80
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCC(C)(C)C2CC2)CC1	REAL250005010953	0	43	0.0	-49.90	336.55	2.73	-47.17
CC(C)(CCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1)C1CC1	REAL250005010954	0	41	0.0	-66.50	325.41	2.08	-64.42
C=CCC(N)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010955	0	42	-1.0	-45.25	338.40	1.15	-44.10
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010955	1	43	0.0	-42.04	340.53	1.45	-40.59
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010956	0	42	-1.0	-47.49	332.32	-2.33	-49.82
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010957	0	42	-1.0	-47.49	332.32	-2.33	-49.82
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010958	0	45	0.0	-53.17	351.63	2.87	-50.30
CC(C)(CCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])C1CC1	REAL250005010959	0	42	0.0	-66.61	336.17	0.99	-65.62
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010960	0	39	-1.0	-50.18	317.90	1.13	-49.05
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010961	0	39	-1.0	-51.66	317.19	1.14	-50.52
CC(C)(CCS(=O)(=O)[N-]C(=O)CCCON)C1CC1	REAL250005010962	0	42	-1.0	-50.02	339.44	0.98	-49.04
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010963	0	42	-1.0	-44.58	338.05	-1.14	-45.72
CC(C)(CCS(=O)(=O)[N-]C(=O)C(C)(C)ON)C1CC1	REAL250005010964	0	42	-1.0	-52.27	333.36	1.88	-50.39
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010965	0	45	0.0	-41.60	343.81	1.77	-39.83
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010966	0	45	0.0	-41.59	343.80	1.77	-39.82
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@@H](N)CF)C1CC1	REAL250005010967	0	38	-1.0	-42.18	310.94	-0.06	-42.24
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010968	0	44	-1.0	-48.88	344.62	1.37	-47.51
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(C)(C)C1CC1	REAL250005010968	1	45	0.0	-44.66	347.71	1.70	-42.96
CC(C)(CCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+])C1CC1	REAL250005010969	0	40	0.0	-63.02	318.55	0.90	-62.12
CN1N=NC2=CC(S(=O)(=O)[N-]C(=O)CCC[NH3+])=CC=C21	REAL250005010970	0	35	0.0	-68.24	309.70	-2.54	-70.78
CC(N)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010971	0	31	-1.0	-49.66	284.16	-3.62	-53.28
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010971	1	32	0.0	-48.84	287.76	-3.36	-52.20
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010972	0	34	-1.0	-46.99	305.07	-2.86	-49.85
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010972	1	35	0.0	-48.09	306.20	-2.55	-50.64
CN1N=NC2=CC(S(=O)(=O)[N-]C(=O)CON)=CC=C21	REAL250005010973	0	29	-1.0	-51.36	276.98	-2.93	-54.29
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010974	0	32	0.0	-46.23	288.38	-2.00	-48.23
CN1N=NC2=CC(S(=O)(=O)[N-]C(=O)C3(N)CC3)=CC=C21	REAL250005010975	0	32	-1.0	-49.82	293.70	-2.76	-52.58
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010976	0	35	0.0	-57.94	309.94	-1.46	-59.40
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010977	0	35	0.0	-45.68	305.35	-2.47	-48.15
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010978	0	31	-1.0	-46.82	284.44	-3.68	-50.50
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010978	1	32	0.0	-48.87	287.75	-3.36	-52.23
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010979	0	35	0.0	-45.12	305.26	-1.49	-46.61
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010980	0	31	-1.0	-49.72	284.44	-3.68	-53.40
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010980	1	32	0.0	-49.54	287.75	-3.36	-52.90
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010981	0	35	0.0	-44.71	310.06	-1.15	-45.86
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010982	0	35	0.0	-45.00	305.27	-1.50	-46.50
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010983	0	35	0.0	-63.62	305.59	-2.65	-66.27
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010984	0	35	0.0	-47.08	305.35	-2.47	-49.55
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010985	0	35	0.0	-45.68	305.35	-2.47	-48.15
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010986	0	34	-1.0	-47.01	305.07	-2.86	-49.87
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010986	1	35	0.0	-47.27	306.20	-2.55	-49.82
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010987	0	35	0.0	-44.97	305.26	-1.50	-46.47
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010988	0	32	-1.0	-52.44	297.18	-2.22	-54.66
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC=C2C(=C1)N=NN2C	REAL250005010989	0	32	-1.0	-52.76	297.18	-2.22	-54.98
CN1N=NC2=CC(S(=O)(=O)[N-]C(=O)[C@@H]3C[C@H]3[NH3+])=CC=C21	REAL250005010990	0	33	0.0	-64.97	298.54	-2.58	-67.55
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005010991	0	34	0.0	-67.88	300.50	-1.15	-69.03
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250005010992	0	30	-1.0	-49.56	274.96	-2.24	-51.80
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005010992	1	31	0.0	-47.45	278.18	-1.90	-49.35
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005010993	0	33	-1.0	-50.25	293.93	-1.49	-51.74
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005010993	1	34	0.0	-46.13	297.01	-1.16	-47.29
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)CON	REAL250005010994	0	28	-1.0	-51.53	267.79	-1.53	-53.06
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005010995	0	31	0.0	-44.65	279.19	-0.61	-45.26
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005010996	0	31	-1.0	-48.29	284.90	-1.37	-49.66
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005010997	0	34	0.0	-57.30	300.74	-0.06	-57.36
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005010998	0	34	0.0	-44.85	296.16	-1.08	-45.93
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005010999	0	30	-1.0	-49.56	274.95	-2.22	-51.78
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005010999	1	31	0.0	-47.43	278.17	-1.89	-49.32
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005011000	0	34	0.0	-43.58	296.09	-0.10	-43.68
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005011001	0	30	-1.0	-49.86	275.26	-2.29	-52.15
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005011001	1	31	0.0	-47.43	278.20	-1.92	-49.35
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005011002	0	34	0.0	-43.23	300.87	0.24	-42.99
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005011003	0	34	0.0	-43.59	296.07	-0.10	-43.69
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005011004	0	34	0.0	-62.99	296.40	-1.25	-64.24
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005011005	0	34	0.0	-44.87	296.16	-1.08	-45.95
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005011006	0	34	0.0	-44.88	296.15	-1.08	-45.96
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005011007	0	33	-1.0	-50.23	293.95	-1.49	-51.72
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005011007	1	34	0.0	-46.06	297.04	-1.16	-47.22
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1OC	REAL250005011008	0	34	0.0	-43.56	296.07	-0.10	-43.66
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250005011009	0	31	-1.0	-51.26	288.69	-0.84	-52.10
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250005011010	0	31	-1.0	-51.22	288.71	-0.86	-52.08
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005011011	0	30	-1.0	-43.62	281.73	-2.15	-45.77
COC1=CC(F)=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005011012	0	32	0.0	-64.77	289.35	-1.19	-65.96
COCC(CS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)OC	REAL250005011013	0	42	-1.0	-47.71	348.04	-2.58	-50.29
COCC(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)OC	REAL250005011013	1	43	0.0	-46.55	348.53	-1.88	-48.43
COCC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)OC	REAL250005011014	0	42	-1.0	-48.01	346.34	-2.10	-50.11
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)OC	REAL250005011014	1	43	0.0	-46.80	347.42	-1.83	-48.63
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011015	0	43	0.0	-44.60	347.85	-1.47	-46.07
COCC(CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1)OC	REAL250005011016	0	41	0.0	-43.10	330.68	-0.87	-43.97
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011017	0	43	0.0	-44.17	347.87	-1.49	-45.66
COCC(CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2)OC	REAL250005011018	0	39	0.0	-52.20	325.13	-1.84	-54.04
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011019	0	40	-1.0	-51.03	339.99	-2.08	-53.11
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011019	1	41	0.0	-48.29	343.07	-1.75	-50.04
COCC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C)OC	REAL250005011020	0	41	0.0	-58.91	329.08	-1.31	-60.22
COCC(CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+])OC	REAL250005011021	0	40	0.0	-71.30	323.12	-2.52	-73.82
COCC(CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1)OC	REAL250005011022	0	38	0.0	-51.09	320.38	-2.59	-53.68
COCC(CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])OC	REAL250005011023	0	40	0.0	-64.11	321.46	-2.65	-66.76
COCC(CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1)OC	REAL250005011024	0	39	0.0	-83.60	325.26	-2.09	-85.69
COCC(CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C)OC	REAL250005011025	0	41	0.0	-48.80	332.11	-1.66	-50.46
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CC(COC)OC)C1	REAL250005011026	0	41	0.0	-62.24	338.10	-0.90	-63.14
COCC(CS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC)OC	REAL250005011027	0	41	0.0	-72.95	335.80	-3.12	-76.07
COCC(CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1)OC	REAL250005011028	0	41	0.0	-61.72	339.03	-1.87	-63.59
COCC(CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1)OC	REAL250005011029	0	41	0.0	-74.04	337.25	-1.93	-75.97
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+])OC	REAL250005011030	0	41	0.0	-41.51	328.90	-1.85	-43.36
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+])OC	REAL250005011031	0	38	0.0	-59.28	317.14	-2.48	-61.76
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21)OC	REAL250005011032	0	39	0.0	-46.77	318.91	-1.27	-48.04
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+])OC	REAL250005011033	0	39	0.0	-50.63	317.14	-2.79	-53.42
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2)OC	REAL250005011034	0	39	0.0	-46.02	315.04	-1.18	-47.20
COCC(CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1)OC	REAL250005011035	0	38	0.0	-44.02	315.33	-2.11	-46.13
COCC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1)OC	REAL250005011036	0	41	0.0	-68.67	331.85	-1.06	-69.73
COCC(CS(=O)(=O)[N-]C(=O)CCC[NH3+])OC	REAL250005011037	0	37	0.0	-68.62	312.26	-3.08	-71.70
COCC(CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1)OC	REAL250005011038	0	41	0.0	-65.06	328.90	-1.17	-66.23
COCC(CS(=O)(=O)[N-]C(=O)C(C)N)OC	REAL250005011039	0	33	-1.0	-47.34	287.01	-4.22	-51.56
COCC(CS(=O)(=O)[N-]C(=O)C(C)[NH3+])OC	REAL250005011039	1	34	0.0	-48.98	287.12	-3.88	-52.86
COCC(CS(=O)(=O)[N-]C(=O)C(N)C(C)C)OC	REAL250005011040	0	39	-1.0	-48.51	320.94	-2.50	-51.01
COCC(CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)OC	REAL250005011040	1	40	0.0	-47.73	322.07	-2.20	-49.93
COCC(CS(=O)(=O)[N-]C(=O)C(N)CC(C)C)OC	REAL250005011041	0	42	-1.0	-47.99	346.34	-2.12	-50.11
COCC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)OC	REAL250005011041	1	43	0.0	-47.52	344.61	-1.89	-49.41
COCC(CS(=O)(=O)[N-]C(=O)CCCC[NH3+])OC	REAL250005011042	0	40	0.0	-74.01	333.75	-2.28	-76.29
COCC(CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O)OC	REAL250005011043	0	37	-1.0	-53.54	318.13	-7.32	-60.86
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011044	0	36	-1.0	-47.64	307.63	-3.38	-51.02
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011044	1	37	0.0	-47.04	308.76	-3.08	-50.12
COCC(CS(=O)(=O)[N-]C(=O)CON)OC	REAL250005011045	0	31	-1.0	-53.53	276.73	-3.65	-57.18
C[NH2+]CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011046	0	34	0.0	-46.27	288.13	-2.61	-48.88
COCC(CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)OC	REAL250005011047	0	42	-1.0	-48.86	335.46	-2.02	-50.88
COCC(CS(=O)(=O)[N-]C(=O)C1(N)CCCC1)OC	REAL250005011048	0	40	-1.0	-53.76	328.64	-2.19	-55.95
COCC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1)OC	REAL250005011048	1	41	0.0	-56.29	329.85	-2.07	-58.36
COCC(CS(=O)(=O)[N-]C(=O)CCCCC[NH3+])OC	REAL250005011049	0	43	0.0	-76.75	352.44	-1.57	-78.32
COCC(CS(=O)(=O)[N-]C(=O)C1(N)CC1)OC	REAL250005011050	0	34	-1.0	-50.96	297.96	-3.75	-54.71
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011051	0	37	0.0	-58.14	312.50	-2.01	-60.15
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1)OC	REAL250005011052	0	39	0.0	-45.16	322.94	-1.00	-46.16
COCC(CS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1)OC	REAL250005011053	0	40	-1.0	-51.10	330.48	-1.83	-52.93
COCC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1)OC	REAL250005011053	1	41	0.0	-52.26	334.35	-1.59	-53.85
COCC(CS(=O)(=O)[N-]C(=O)CC(C)[NH3+])OC	REAL250005011054	0	37	0.0	-45.91	305.10	-3.11	-49.02
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011055	0	42	-1.0	-49.52	344.76	-1.96	-51.48
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011055	1	43	0.0	-52.40	342.90	-1.77	-54.17
COCC(CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1)OC	REAL250005011056	0	38	0.0	-57.42	313.00	-1.87	-59.29
COCC(CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])OC	REAL250005011057	0	38	0.0	-69.04	325.36	-6.07	-75.11
COCC(CS(=O)(=O)[N-]C(=O)CNC(=O)CN)OC	REAL250005011057	1	37	-1.0	-49.25	322.06	-6.48	-55.73
COCC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1)OC	REAL250005011058	0	41	0.0	-44.80	341.49	-0.20	-45.00
COCC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1)OC	REAL250005011059	0	41	0.0	-55.39	341.36	-0.49	-55.88
COCC(CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)OC	REAL250005011060	0	40	0.0	-42.33	329.79	-1.19	-43.52
COCC(CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)OC	REAL250005011061	0	43	0.0	-54.77	351.34	-0.60	-55.37
COCC(CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1)OC	REAL250005011062	0	38	0.0	-42.23	322.61	-0.98	-43.21
COCC(CS(=O)(=O)[N-]C(=O)[C@@H](C)N)OC	REAL250005011063	0	33	-1.0	-50.41	288.43	-4.61	-55.02
COCC(CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])OC	REAL250005011063	1	34	0.0	-48.60	292.02	-4.36	-52.96
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1)OC	REAL250005011064	0	41	0.0	-42.64	331.81	-0.81	-43.45
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011065	0	37	0.0	-44.40	309.53	-2.49	-46.89
COCC(CS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)OC	REAL250005011066	0	39	-1.0	-50.83	323.50	-2.93	-53.76
COCC(CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)OC	REAL250005011066	1	40	0.0	-47.06	324.88	-2.15	-49.21
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1)OC	REAL250005011067	0	38	0.0	-45.13	315.83	-2.17	-47.30
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1)OC	REAL250005011068	0	41	0.0	-42.81	331.82	-0.81	-43.62
COCC(CS(=O)(=O)[N-]C(=O)[C@H](C)N)OC	REAL250005011069	0	33	-1.0	-50.71	286.72	-4.14	-54.85
COCC(CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])OC	REAL250005011069	1	34	0.0	-48.65	290.32	-3.90	-52.55
COCC(CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)OC	REAL250005011070	0	39	-1.0	-47.68	323.79	-2.45	-50.13
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)OC	REAL250005011070	1	40	0.0	-47.39	325.28	-2.95	-50.34
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011071	0	42	-1.0	-50.87	341.49	-2.29	-53.16
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011071	1	43	0.0	-47.09	344.60	-1.97	-49.06
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21)OC	REAL250005011072	0	39	0.0	-73.92	322.74	-1.12	-75.04
COCC(CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1)OC	REAL250005011073	0	41	0.0	-41.92	333.37	-0.77	-42.69
COCC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1)OC	REAL250005011074	0	39	0.0	-67.40	323.91	-2.37	-69.77
COCC(CS(=O)(=O)[N-]C(=O)C1CNCCO1)OC	REAL250005011074	1	38	-1.0	-55.04	317.92	-3.80	-58.84
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011075	0	37	0.0	-44.20	312.63	-1.71	-45.91
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1)OC	REAL250005011076	0	38	0.0	-68.75	317.12	-2.67	-71.42
CCCC(N)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011077	0	39	-1.0	-48.65	326.33	-2.68	-51.33
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011077	1	40	0.0	-47.95	327.46	-2.38	-50.33
COCC(CS(=O)(=O)[N-]C(=O)C1CSCN1)OC	REAL250005011078	0	35	-1.0	-46.89	308.61	-3.30	-50.19
COCC(CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1)OC	REAL250005011078	1	36	0.0	-43.37	314.70	-1.83	-45.20
COCCC(N)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011079	0	40	-1.0	-52.12	339.35	-4.35	-56.47
COCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011079	1	41	0.0	-49.70	342.44	-4.02	-53.72
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011080	0	37	0.0	-45.16	305.01	-2.09	-47.25
CCCCC(N)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011081	0	42	-1.0	-51.08	348.68	-1.87	-52.95
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011081	1	43	0.0	-48.17	348.95	-1.60	-49.77
COCC(CS(=O)(=O)[N-]C(=O)C(C)C[NH3+])OC	REAL250005011082	0	37	0.0	-64.41	305.34	-3.25	-67.66
COCC(CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1)OC	REAL250005011083	0	41	0.0	-58.25	332.38	-1.36	-59.61
COCC(CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])OC	REAL250005011084	0	37	0.0	-45.29	307.91	-3.05	-48.34
COCC(CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])OC	REAL250005011085	0	37	0.0	-44.85	307.91	-3.05	-47.90
COCC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)OC	REAL250005011086	0	43	0.0	-43.72	337.70	-1.70	-45.42
COCC(CS(=O)(=O)[N-]C(=O)C1(N)CCC1)OC	REAL250005011087	0	37	-1.0	-50.79	309.73	-2.88	-53.67
COCC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1)OC	REAL250005011087	1	38	0.0	-54.36	314.49	-2.54	-56.90
COCC(CS(=O)(=O)[N-]C(=O)C1COCCN1)OC	REAL250005011088	0	38	-1.0	-50.78	317.90	-4.60	-55.38
COCC(CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1)OC	REAL250005011089	0	41	0.0	-49.93	331.85	-0.91	-50.84
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1)OC	REAL250005011090	0	38	-1.0	-50.79	317.89	-4.61	-55.40
COCC(CS(=O)(=O)[N-]C(=O)COCC[NH3+])OC	REAL250005011091	0	38	0.0	-65.50	321.75	-3.58	-69.08
COCC(CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])OC	REAL250005011092	0	43	0.0	-66.01	343.55	-2.17	-68.18
COCC(CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+])OC	REAL250005011093	0	40	0.0	-68.52	327.41	-2.40	-70.92
COCC(CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])OC	REAL250005011094	0	40	0.0	-62.66	320.01	-2.85	-65.51
COCC(CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1)OC	REAL250005011095	0	38	0.0	-59.98	316.96	-1.88	-61.86
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011096	0	36	-1.0	-50.75	307.38	-3.88	-54.63
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011096	1	37	0.0	-47.03	310.48	-3.55	-50.58
COCC(CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1)OC	REAL250005011097	0	41	0.0	-42.86	333.66	-1.30	-44.16
COCC(N)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011098	0	37	-1.0	-48.92	320.09	-5.09	-54.01
COCC(CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])OC	REAL250005011099	0	43	0.0	-72.03	334.39	-2.02	-74.05
COCC(CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1)OC	REAL250005011100	0	38	0.0	-57.19	315.51	-2.15	-59.34
COCC(CS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)OC	REAL250005011101	0	38	0.0	-65.72	323.19	-3.78	-69.50
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011102	0	36	0.0	-46.30	318.38	-1.21	-47.51
C#CCNCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011102	1	35	-1.0	-52.35	312.58	-2.63	-54.98
COCC(CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)OC	REAL250005011103	0	43	0.0	-43.54	351.91	-0.25	-43.79
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(COC)OC)CCC1	REAL250005011104	0	41	0.0	-52.77	327.55	-0.87	-53.64
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011105	0	40	0.0	-43.62	326.70	-1.24	-44.86
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011106	0	43	0.0	-43.22	348.19	-0.48	-43.70
COCC(CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1)OC	REAL250005011107	0	41	0.0	-40.85	339.49	-0.47	-41.32
COCC(CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1)OC	REAL250005011108	0	41	0.0	-67.76	330.82	-1.11	-68.87
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1)OC	REAL250005011109	0	39	0.0	-67.87	321.09	-2.44	-70.31
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1)OC	REAL250005011109	1	38	-1.0	-54.00	320.74	-3.74	-57.74
COCC(CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1)OC	REAL250005011110	0	41	0.0	-46.10	328.78	-2.05	-48.15
COCC(CS(=O)(=O)[N-]C(=O)C(N)CC1CC1)OC	REAL250005011111	0	40	-1.0	-47.72	339.76	-1.88	-49.60
COCC(CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1)OC	REAL250005011111	1	41	0.0	-47.23	340.21	-1.53	-48.76
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1)OC	REAL250005011112	0	39	0.0	-66.82	325.58	-2.83	-69.65
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1)OC	REAL250005011112	1	38	-1.0	-54.17	320.72	-3.73	-57.90
COCC(CS(=O)(=O)[N-]C(=O)C(N)C1CCC1)OC	REAL250005011113	0	40	-1.0	-48.35	333.93	-2.11	-50.46
COCC(CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1)OC	REAL250005011113	1	41	0.0	-47.88	336.67	-1.73	-49.61
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011114	0	40	0.0	-59.64	327.08	-1.37	-61.01
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011115	0	40	0.0	-44.21	326.68	-1.33	-45.54
COCC(CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1)OC	REAL250005011116	0	38	0.0	-66.97	316.50	-2.69	-69.66
COCC(CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])OC	REAL250005011117	0	40	0.0	-65.60	321.63	-2.61	-68.21
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011118	0	43	0.0	-68.87	355.49	-0.40	-69.27
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1)OC	REAL250005011119	0	35	-1.0	-48.96	314.13	-3.64	-52.60
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1)OC	REAL250005011119	1	36	0.0	-42.23	316.63	-2.26	-44.49
COCC(CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C)OC	REAL250005011120	0	41	0.0	-46.27	328.76	-1.02	-47.29
COCC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)OC	REAL250005011121	0	37	-1.0	-50.62	325.13	-7.74	-58.36
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+])OC	REAL250005011122	0	39	0.0	-41.69	320.02	-4.48	-46.17
COCC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC)OC	REAL250005011123	0	41	0.0	-42.96	340.81	-3.91	-46.87
COCC(CS(=O)(=O)[N-]C(=O)C(N)C1CC1)OC	REAL250005011124	0	37	-1.0	-51.39	314.85	-2.93	-54.32
COCC(CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1)OC	REAL250005011124	1	38	0.0	-47.84	316.65	-2.25	-50.09
COCC(CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+])OC	REAL250005011125	0	40	0.0	-71.01	326.61	-2.62	-73.63
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011126	0	37	0.0	-44.50	307.83	-2.01	-46.51
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(COC)OC)CC1	REAL250005011127	0	38	0.0	-52.53	322.06	-1.90	-54.43
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011128	0	42	-1.0	-47.52	352.33	-2.30	-49.82
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011128	1	43	0.0	-47.40	353.47	-2.00	-49.40
COCC(CS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1)OC	REAL250005011129	0	40	-1.0	-48.38	337.74	-2.82	-51.20
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1)OC	REAL250005011130	0	41	0.0	-69.27	335.21	-2.54	-71.81
COCC(CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1)OC	REAL250005011131	0	36	0.0	-70.13	305.15	-1.99	-72.12
COCC(CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1)OC	REAL250005011132	0	39	0.0	-69.66	320.35	-1.10	-70.76
C=CCC(N)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011133	0	37	-1.0	-47.50	320.95	-2.88	-50.38
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011133	1	38	0.0	-45.61	320.27	-2.63	-48.24
COCC(CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)OC	REAL250005011134	0	37	-1.0	-53.39	314.64	-6.86	-60.25
COCC(CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)OC	REAL250005011135	0	37	-1.0	-53.39	314.64	-6.86	-60.25
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1)OC	REAL250005011136	0	41	0.0	-64.75	328.90	-1.16	-65.91
COCC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1)OC	REAL250005011137	0	41	0.0	-43.82	335.04	-1.57	-45.39
COCC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1)OC	REAL250005011138	0	41	0.0	-44.33	335.03	-1.57	-45.90
COCC(CS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)OC	REAL250005011139	0	42	-1.0	-50.60	334.77	-2.26	-52.86
COCC(CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)OC	REAL250005011139	1	43	0.0	-52.23	335.35	-2.00	-54.23
COCC(CS(=O)(=O)[N-]C(=O)CCOCC[NH3+])OC	REAL250005011140	0	41	0.0	-70.00	345.51	-3.67	-73.67
COCC(CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])OC	REAL250005011141	0	41	0.0	-70.86	338.38	-1.92	-72.78
COCC(CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1)OC	REAL250005011142	0	41	0.0	-71.76	337.87	-1.96	-73.72
COCC(CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1)OC	REAL250005011143	0	41	0.0	-58.56	329.88	-2.17	-60.73
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011144	0	43	0.0	-66.34	348.67	-1.52	-67.86
COCC(CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1)OC	REAL250005011145	0	41	0.0	-66.85	339.16	-1.63	-68.48
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011146	0	40	0.0	-55.77	334.18	-1.14	-56.91
COCC(CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC)OC	REAL250005011147	0	40	-1.0	-53.57	337.87	-4.70	-58.27
COCC(CS(=O)(=O)[N-]C(=O)C1(N)CC=CC1)OC	REAL250005011148	0	38	-1.0	-51.12	318.48	-2.40	-53.52
COCC(CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1)OC	REAL250005011148	1	39	0.0	-53.70	324.72	-2.08	-55.78
COCC(CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+])OC	REAL250005011149	0	37	0.0	-69.40	318.72	-3.02	-72.42
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011150	0	41	0.0	-55.20	346.97	-0.58	-55.78
COCC(CS(=O)(=O)[N-]C(=O)[C@H](C)ON)OC	REAL250005011151	0	34	-1.0	-53.81	301.45	-3.33	-57.14
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+])OC	REAL250005011152	0	41	0.0	-60.40	332.85	-2.14	-62.54
COCC(CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2)OC	REAL250005011153	0	39	0.0	-71.60	326.56	-2.00	-73.60
COCC(CS(=O)(=O)[N-]C(=O)[C@@H](C)ON)OC	REAL250005011154	0	34	-1.0	-52.51	300.44	-2.87	-55.38
COCC(CS(=O)(=O)[N-]C(=O)CCCON)OC	REAL250005011155	0	37	-1.0	-53.29	319.18	-3.10	-56.39
COCC(CS(=O)(=O)[N-]C(=O)[C@@H](N)COC)OC	REAL250005011156	0	37	-1.0	-46.65	322.31	-5.62	-52.27
COCC(CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)OC	REAL250005011157	0	43	0.0	-42.56	340.10	-1.63	-44.19
COCC(CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)OC	REAL250005011158	0	43	0.0	-44.23	343.01	-1.73	-45.96
COCC(CS(=O)(=O)[N-]C(=O)C(C)(C)ON)OC	REAL250005011159	0	37	-1.0	-54.61	315.90	-2.13	-56.74
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011160	0	40	0.0	-44.42	326.36	-2.24	-46.66
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011161	0	40	0.0	-43.99	326.36	-2.25	-46.24
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+])OC	REAL250005011162	0	41	0.0	-53.53	334.00	-2.11	-55.64
COCC(CS(=O)(=O)[N-]C(=O)[C@@H](N)CF)OC	REAL250005011163	0	33	-1.0	-44.36	295.19	-4.54	-48.90
CCOCC(N)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011164	0	40	-1.0	-49.03	341.95	-4.14	-53.17
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011165	0	39	-1.0	-47.50	330.84	-3.08	-50.58
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(COC)OC	REAL250005011165	1	40	0.0	-47.46	331.97	-2.78	-50.24
COCC(CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C)OC	REAL250005011166	0	41	0.0	-51.99	334.08	-1.64	-53.63
COCC(CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+])OC	REAL250005011167	0	35	0.0	-66.54	298.66	-3.15	-69.69
COCC(CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1)OC	REAL250005011168	0	41	0.0	-71.07	332.87	-2.22	-73.29
COCC(CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2)OC	REAL250005011169	0	39	0.0	-79.85	325.31	-1.97	-81.82
COCC(CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1)OC	REAL250005011170	0	39	0.0	-61.40	320.52	-1.30	-62.70
COCC(CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1)OC	REAL250005011171	0	41	0.0	-61.62	331.50	-1.22	-62.84
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005011172	0	39	0.0	-44.08	326.00	1.86	-42.22
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005011173	0	37	0.0	-54.08	316.06	1.36	-52.72
C=CCCC(N)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011174	0	38	-1.0	-48.96	334.57	0.69	-48.27
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011174	1	39	0.0	-49.51	335.70	0.99	-48.52
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011175	0	39	0.0	-60.47	321.70	1.44	-59.03
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011176	0	38	0.0	-71.80	318.56	0.28	-71.52
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005011177	0	36	0.0	-52.03	313.01	0.16	-51.87
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011178	0	38	0.0	-44.46	313.56	0.33	-44.13
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005011179	0	37	0.0	-84.51	320.69	0.72	-83.79
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005011180	0	39	0.0	-49.36	327.54	1.15	-48.21
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C1	REAL250005011181	0	39	0.0	-63.77	330.75	1.86	-61.91
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005011182	0	39	0.0	-62.71	331.66	0.87	-61.84
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005011183	0	39	0.0	-74.89	330.92	0.87	-74.02
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005011184	0	39	0.0	-43.92	321.50	0.90	-43.02
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005011185	0	36	0.0	-60.26	309.77	0.26	-60.00
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005011186	0	37	0.0	-48.16	311.53	1.49	-46.67
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005011187	0	37	0.0	-48.85	310.12	1.39	-47.46
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005011188	0	36	0.0	-45.41	306.24	1.10	-44.31
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005011189	0	39	0.0	-70.07	324.47	1.68	-68.39
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005011190	0	35	0.0	-69.93	304.88	-0.33	-70.26
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005011191	0	39	0.0	-65.92	324.34	1.64	-64.28
CC(N)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011192	0	31	-1.0	-51.83	279.34	-1.40	-53.23
CC([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011192	1	32	0.0	-49.55	282.56	-1.07	-50.62
CC(C)C(N)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011193	0	37	-1.0	-52.96	313.16	-0.06	-53.02
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011193	1	38	0.0	-48.42	317.51	0.61	-47.81
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005011194	0	38	0.0	-75.37	326.38	0.46	-74.91
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011195	0	34	-1.0	-52.35	298.31	-0.67	-53.02
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011195	1	35	0.0	-48.22	301.39	-0.34	-48.56
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CON	REAL250005011196	0	29	-1.0	-54.02	272.16	-0.84	-54.86
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011197	0	32	0.0	-46.91	283.57	0.20	-46.71
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250005011198	0	38	-1.0	-54.96	321.27	0.55	-54.41
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005011198	1	39	0.0	-57.25	325.29	0.74	-56.51
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005011199	0	32	-1.0	-52.62	288.88	-0.54	-53.16
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011200	0	35	0.0	-59.57	305.12	0.75	-58.82
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005011201	0	37	0.0	-46.42	315.61	1.73	-44.69
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250005011202	0	38	-1.0	-54.07	323.75	0.88	-53.19
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005011202	1	39	0.0	-53.77	327.37	1.22	-52.55
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011203	0	35	0.0	-46.20	300.53	-0.30	-46.50
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005011204	0	36	0.0	-58.61	305.63	0.88	-57.73
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005011205	0	39	0.0	-45.56	336.92	2.61	-42.95
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005011206	0	39	0.0	-56.11	336.79	2.32	-53.79
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011207	0	38	0.0	-43.60	322.42	1.57	-42.03
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005011208	0	36	0.0	-43.61	315.24	1.76	-41.85
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011209	0	31	-1.0	-48.63	279.63	-1.47	-50.10
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011209	1	32	0.0	-49.56	282.54	-1.07	-50.63
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005011210	0	39	0.0	-44.04	324.45	1.95	-42.09
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011211	0	35	0.0	-45.81	300.45	0.73	-45.08
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011212	0	37	-1.0	-49.39	315.48	-0.02	-49.41
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011212	1	38	0.0	-48.89	316.60	0.27	-48.62
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005011213	0	36	0.0	-45.61	305.57	1.10	-44.51
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005011214	0	39	0.0	-44.06	324.44	1.94	-42.12
C[C@H](N)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011215	0	31	-1.0	-51.99	279.34	-1.39	-53.38
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011215	1	32	0.0	-49.55	282.56	-1.07	-50.62
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011216	0	37	-1.0	-52.95	313.16	-0.06	-53.01
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011216	1	38	0.0	-48.94	316.19	0.27	-48.67
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005011217	0	37	0.0	-74.90	318.37	1.72	-73.18
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005011218	0	39	0.0	-42.97	325.99	1.98	-40.99
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011219	0	35	0.0	-45.57	305.25	1.05	-44.52
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005011220	0	36	0.0	-69.86	309.69	0.09	-69.77
CCCC(N)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011221	0	37	-1.0	-52.40	319.81	0.10	-52.30
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011221	1	38	0.0	-48.63	322.89	0.43	-48.20
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011222	0	35	0.0	-45.81	300.45	0.72	-45.09
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011223	0	35	0.0	-65.14	300.77	-0.44	-65.58
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005011224	0	39	0.0	-59.69	325.00	1.39	-58.30
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011225	0	35	0.0	-46.18	300.53	-0.30	-46.48
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011226	0	35	0.0	-46.22	300.53	-0.30	-46.52
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005011227	0	35	-1.0	-51.23	305.16	-0.08	-51.31
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005011227	1	36	0.0	-56.29	307.11	0.21	-56.08
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005011228	0	39	0.0	-52.14	324.47	1.85	-50.29
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005011229	0	36	0.0	-66.05	317.18	-0.77	-66.82
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011230	0	38	0.0	-69.16	322.85	0.41	-68.75
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011231	0	38	0.0	-44.15	315.74	0.26	-43.89
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011232	0	34	-1.0	-52.34	298.31	-0.67	-53.01
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011232	1	35	0.0	-48.23	301.39	-0.34	-48.57
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005011233	0	39	0.0	-44.22	326.29	1.45	-42.77
COCC(N)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011234	0	35	-1.0	-48.16	313.23	-2.41	-50.57
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005011235	0	36	0.0	-58.84	308.13	0.60	-58.24
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011236	0	36	0.0	-68.22	315.71	-1.04	-69.26
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011237	0	34	0.0	-47.70	311.00	1.55	-46.15
C#CCNCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011237	1	33	-1.0	-52.66	308.02	0.18	-52.48
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)CCC1	REAL250005011238	0	39	0.0	-53.74	323.01	1.93	-51.81
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011239	0	38	0.0	-44.26	322.13	1.57	-42.69
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011240	0	39	0.0	-42.21	332.12	2.29	-39.92
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005011241	0	39	0.0	-68.28	325.89	1.67	-66.61
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005011242	0	39	0.0	-46.99	324.13	0.75	-46.24
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250005011243	0	38	-1.0	-52.39	331.37	0.84	-51.55
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005011243	1	39	0.0	-48.33	332.83	1.22	-47.11
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250005011244	0	38	-1.0	-52.81	326.25	0.66	-52.15
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005011244	1	39	0.0	-49.28	329.29	1.01	-48.27
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011245	0	38	0.0	-60.22	322.52	1.44	-58.78
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011246	0	38	0.0	-44.71	318.07	1.49	-43.22
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005011247	0	36	0.0	-69.88	309.75	0.09	-69.79
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011248	0	38	0.0	-66.17	317.06	0.20	-65.97
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011249	0	39	0.0	-47.69	321.39	1.72	-45.97
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005011250	0	35	-1.0	-52.95	305.77	0.28	-52.67
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005011250	1	36	0.0	-48.57	312.09	0.56	-48.01
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011251	0	38	0.0	-71.52	322.04	0.20	-71.32
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011252	0	35	0.0	-45.81	300.45	0.72	-45.09
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)CC1	REAL250005011253	0	36	0.0	-54.30	313.36	1.21	-53.09
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250005011254	0	38	-1.0	-49.86	328.67	0.39	-49.47
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005011255	0	39	0.0	-70.77	326.12	0.67	-70.10
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005011256	0	34	0.0	-71.01	300.58	0.82	-70.19
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005011257	0	37	0.0	-70.66	315.78	1.70	-68.96
C=CCC(N)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011258	0	35	-1.0	-48.82	313.57	-0.12	-48.94
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011258	1	36	0.0	-46.05	315.71	0.18	-45.87
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011259	0	35	-1.0	-53.18	309.36	-3.79	-56.97
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011260	0	35	-1.0	-53.18	309.36	-3.79	-56.97
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005011261	0	39	0.0	-61.54	324.49	1.63	-59.91
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005011262	0	39	0.0	-44.18	326.28	1.45	-42.73
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005011263	0	39	0.0	-44.28	326.78	1.44	-42.84
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011264	0	39	0.0	-71.72	333.82	0.88	-70.84
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005011265	0	39	0.0	-73.51	330.52	0.80	-72.71
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005011266	0	39	0.0	-57.94	325.71	0.62	-57.32
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005011267	0	39	0.0	-68.42	331.78	1.12	-67.30
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011268	0	38	0.0	-57.17	326.80	1.60	-55.57
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250005011269	0	36	-1.0	-51.44	313.91	0.42	-51.02
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005011269	1	37	0.0	-55.57	317.34	0.67	-54.90
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005011270	0	35	0.0	-70.60	311.35	-0.28	-70.88
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011271	0	39	0.0	-56.63	339.60	2.16	-54.47
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011272	0	32	-1.0	-53.90	293.06	-0.14	-54.04
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005011273	0	39	0.0	-64.62	327.23	0.60	-64.02
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005011274	0	37	0.0	-71.89	322.00	0.81	-71.08
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011275	0	32	-1.0	-55.43	292.37	-0.12	-55.55
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)CCCON	REAL250005011276	0	35	-1.0	-53.73	314.61	-0.29	-54.02
COC[C@H](N)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011277	0	35	-1.0	-50.27	312.72	-2.35	-52.62
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250005011278	0	35	-1.0	-56.04	308.53	0.61	-55.43
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011279	0	38	0.0	-45.35	318.98	0.50	-44.85
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011280	0	38	0.0	-45.37	318.98	0.50	-44.87
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005011281	0	39	0.0	-54.39	326.64	0.63	-53.76
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005011282	0	31	-1.0	-47.92	285.58	-1.33	-49.25
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011283	0	37	-1.0	-49.04	321.76	0.13	-48.91
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCC(C)(F)F	REAL250005011283	1	38	0.0	-48.62	322.89	0.43	-48.19
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005011284	0	39	0.0	-53.39	326.70	1.11	-52.28
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005011285	0	33	0.0	-67.03	293.73	-0.37	-67.40
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005011286	0	39	0.0	-71.36	328.31	0.59	-70.77
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005011287	0	37	0.0	-80.74	320.75	0.84	-79.90
CC(F)(F)CCCS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005011288	0	37	0.0	-61.91	315.96	1.51	-60.40
CC1CC(C(=O)[N-]S(=O)(=O)CCCC(C)(F)F)C[NH2+]1	REAL250005011289	0	39	0.0	-62.64	326.94	1.59	-61.05
CC(N)C(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250005011290	0	34	-1.0	-53.98	310.65	-4.81	-58.79
CS(=O)(=O)CCCCS(=O)(=O)[N-]C(=O)CON	REAL250005011291	0	32	-1.0	-59.27	303.19	-4.19	-63.46
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250005011292	0	35	0.0	-52.01	314.59	-3.14	-55.15
CS(=O)(=O)CCCCS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005011293	0	35	-1.0	-57.70	319.90	-3.90	-61.60
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250005011294	0	34	-1.0	-57.34	310.66	-4.82	-62.16
C[C@H](N)C(=O)[N-]S(=O)(=O)CCCCS(C)(=O)=O	REAL250005011295	0	34	-1.0	-57.33	310.66	-4.82	-62.15
CS(=O)(=O)CCCCS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005011296	0	36	0.0	-71.74	324.75	-3.72	-75.46
CC1=C(C)C(S(=O)(=O)[N-]C(=O)CCC[NH3+])=C(C)S1	REAL250005011297	0	36	0.0	-65.02	310.21	0.44	-64.58
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C(C)N)=C(C)S1	REAL250005011298	0	32	-1.0	-47.31	284.68	-0.64	-47.95
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C(C)S1	REAL250005011298	1	33	0.0	-44.85	287.89	-0.32	-45.17
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011299	0	35	-1.0	-44.33	304.54	0.12	-44.21
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011299	1	36	0.0	-43.41	305.67	0.43	-42.98
CC1=C(C)C(S(=O)(=O)[N-]C(=O)CON)=C(C)S1	REAL250005011300	0	30	-1.0	-48.92	277.49	0.05	-48.87
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011301	0	33	0.0	-41.94	288.90	0.97	-40.97
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C2(N)CC2)=C(C)S1	REAL250005011302	0	33	-1.0	-45.49	293.04	0.24	-45.25
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011303	0	36	0.0	-54.37	310.45	1.52	-52.85
CC1=C(C)C(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])=C(C)S1	REAL250005011304	0	36	0.0	-42.15	305.86	0.50	-41.65
CC1=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C(C)S1	REAL250005011305	0	32	-1.0	-47.09	283.61	-0.64	-47.73
CC1=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C(C)S1	REAL250005011305	1	33	0.0	-44.68	286.82	-0.32	-45.00
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011306	0	36	0.0	-40.77	304.73	1.48	-39.29
CC1=C(C)C(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C(C)S1	REAL250005011307	0	32	-1.0	-47.27	283.91	-0.70	-47.97
CC1=C(C)C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C(C)S1	REAL250005011307	1	33	0.0	-45.01	287.22	-0.38	-45.39
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011308	0	36	0.0	-40.45	310.58	1.82	-38.63
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011309	0	36	0.0	-40.90	305.78	1.48	-39.42
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])=C(C)S1	REAL250005011310	0	36	0.0	-60.20	306.10	0.33	-59.87
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])=C(C)S1	REAL250005011311	0	36	0.0	-42.05	304.19	0.49	-41.56
CC1=C(C)C(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])=C(C)S1	REAL250005011312	0	36	0.0	-41.91	304.20	0.49	-41.42
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011313	0	35	-1.0	-44.34	304.54	0.12	-44.22
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011313	1	36	0.0	-43.22	305.67	0.43	-42.79
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C(C)SC(C)=C1C	REAL250005011314	0	36	0.0	-40.75	304.73	1.49	-39.26
CC1=C(C)C(S(=O)(=O)[N-]C(=O)[C@H](C)ON)=C(C)S1	REAL250005011315	0	33	-1.0	-48.60	297.35	0.75	-47.85
CC1=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)=C(C)S1	REAL250005011316	0	33	-1.0	-48.36	296.73	0.73	-47.63
CC1=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=C(C)S1	REAL250005011317	0	32	-1.0	-41.01	290.39	-0.56	-41.57
CC1=C(C)C(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])=C(C)S1	REAL250005011318	0	34	0.0	-61.90	299.09	0.41	-61.49
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)CC1	REAL250005011319	0	38	0.0	-49.79	323.86	-0.80	-50.59
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011320	0	38	0.0	-58.72	320.59	-0.67	-59.39
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1CCC[NH2+]1	REAL250005011321	0	38	0.0	-42.92	316.40	0.11	-42.81
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011322	0	37	0.0	-66.89	315.73	-1.31	-68.20
CC(N)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011323	0	33	-1.0	-48.02	290.19	-2.40	-50.42
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011323	1	34	0.0	-47.72	293.80	-2.13	-49.85
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011324	0	36	-1.0	-48.65	309.16	-1.66	-50.31
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011324	1	37	0.0	-45.71	312.25	-1.32	-47.03
NOCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011325	0	31	-1.0	-49.57	283.02	-1.70	-51.27
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011326	0	34	0.0	-44.51	294.42	-0.78	-45.29
NC1(C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)CC1	REAL250005011327	0	34	-1.0	-48.30	299.74	-1.53	-49.83
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011328	0	37	0.0	-56.47	315.97	-0.23	-56.70
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011329	0	37	0.0	-45.20	311.39	-1.25	-46.45
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1CC[NH2+]C1	REAL250005011330	0	38	0.0	-58.76	317.45	-0.11	-58.87
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011331	0	38	0.0	-40.92	326.09	0.78	-40.14
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011332	0	33	-1.0	-45.10	290.48	-2.46	-47.56
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011332	1	34	0.0	-47.71	293.80	-2.13	-49.84
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011333	0	37	0.0	-43.30	311.30	-0.27	-43.57
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)[C@@H]1CCC[NH2+]1	REAL250005011334	0	38	0.0	-44.22	317.54	0.05	-44.17
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011335	0	33	-1.0	-45.13	290.48	-2.46	-47.59
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011335	1	34	0.0	-47.22	293.41	-2.07	-49.29
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011336	0	37	0.0	-42.98	316.10	0.07	-42.91
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)C1	REAL250005011337	0	38	0.0	-67.38	320.60	-0.90	-68.28
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011338	0	37	0.0	-43.33	311.31	-0.28	-43.61
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011339	0	37	0.0	-62.43	311.63	-1.42	-63.85
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011340	0	37	0.0	-44.37	311.39	-1.25	-45.62
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011341	0	37	0.0	-45.21	311.39	-1.25	-46.46
NC1(C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)CCC1	REAL250005011342	0	37	-1.0	-47.02	316.02	-1.06	-48.08
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)CCC1	REAL250005011342	1	38	0.0	-49.52	317.97	-0.78	-50.30
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011343	0	36	-1.0	-48.50	309.16	-1.66	-50.16
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011343	1	37	0.0	-46.21	312.25	-1.32	-47.53
CC1(C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)C[NH2+]C1	REAL250005011344	0	38	0.0	-56.03	318.99	-0.37	-56.40
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011345	0	36	0.0	-44.87	321.85	0.57	-44.30
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011345	1	35	-1.0	-48.69	318.87	-0.81	-49.50
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)C1	REAL250005011346	0	38	0.0	-66.07	319.95	-0.93	-67.00
NC(C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1CC1	REAL250005011347	0	37	-1.0	-46.23	322.00	-0.92	-47.15
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1CC1	REAL250005011347	1	38	0.0	-46.75	322.95	-0.44	-47.19
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011348	0	37	0.0	-43.35	311.31	-0.28	-43.63
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN(C3CCC3)N=C2)CC1	REAL250005011349	0	38	0.0	-48.98	324.22	0.21	-48.77
O=C([N-]S(=O)(=O)C1=CN(C2CCC2)N=C1)C1=CC[NH2+]C1	REAL250005011350	0	36	0.0	-65.31	311.44	-0.19	-65.50
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011351	0	37	-1.0	-48.25	323.42	-1.14	-49.39
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011351	1	38	0.0	-43.37	326.56	-0.80	-44.17
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011352	0	34	-1.0	-49.46	303.92	-1.01	-50.47
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011353	0	34	-1.0	-50.83	303.23	-0.99	-51.82
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011354	0	33	-1.0	-42.44	296.97	-2.32	-44.76
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN(C2CCC2)N=C1	REAL250005011355	0	35	0.0	-63.69	304.55	-1.35	-65.04
CC(N)C(=O)[N-]S(=O)(=O)CCC(F)(F)C(F)(F)F	REAL250005011356	0	28	-1.0	-43.14	276.16	-1.88	-45.02
CC([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)C(F)(F)F	REAL250005011356	1	29	0.0	-42.85	279.47	-1.56	-44.41
C[NH2+]CC(=O)[N-]S(=O)(=O)CCC(F)(F)C(F)(F)F	REAL250005011357	0	29	0.0	-39.85	280.09	-0.21	-40.06
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCC(F)(F)C(F)(F)F	REAL250005011358	0	28	-1.0	-43.15	276.16	-1.88	-45.03
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)C(F)(F)F	REAL250005011358	1	29	0.0	-42.57	279.07	-1.48	-44.05
C[C@H](N)C(=O)[N-]S(=O)(=O)CCC(F)(F)C(F)(F)F	REAL250005011359	0	28	-1.0	-43.15	276.16	-1.88	-45.03
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCC(F)(F)C(F)(F)F	REAL250005011359	1	29	0.0	-42.85	279.47	-1.55	-44.40
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)N	REAL250005011360	0	36	-1.0	-44.02	314.74	0.67	-43.35
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005011360	1	37	0.0	-45.67	317.67	1.07	-44.60
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)[N-]C(=O)CON	REAL250005011361	0	34	-1.0	-49.16	307.27	1.30	-47.86
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1=C(C)C=C(C#N)C=C1C	REAL250005011362	0	37	0.0	-43.09	318.69	2.34	-40.75
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005011363	0	36	-1.0	-47.18	314.42	0.75	-46.43
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005011363	1	37	0.0	-46.00	318.06	0.99	-45.01
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005011364	0	36	-1.0	-43.95	314.74	0.67	-43.28
CC1=CC(C#N)=CC(C)=C1CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005011364	1	37	0.0	-45.70	317.64	1.07	-44.63
CC(N)C(=O)[N-]S(=O)(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250005011365	0	33	-1.0	-57.12	301.45	-1.19	-58.31
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250005011365	1	34	0.0	-53.56	304.38	-0.80	-54.36
NOCC(=O)[N-]S(=O)(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250005011366	0	31	-1.0	-57.91	293.98	-0.43	-58.34
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250005011367	0	34	0.0	-50.79	305.39	0.49	-50.30
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250005011368	0	33	-1.0	-57.12	301.45	-1.19	-58.31
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250005011368	1	34	0.0	-53.54	304.36	-0.80	-54.34
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250005011369	0	33	-1.0	-56.63	301.62	-1.20	-57.83
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL250005011369	1	34	0.0	-53.77	304.37	-0.80	-54.57
COCC1(S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C)CCC1	REAL250005011370	0	42	-1.0	-51.75	337.78	0.06	-51.69
COCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C)CCC1	REAL250005011370	1	43	0.0	-47.86	338.18	0.57	-47.29
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C)CCC1	REAL250005011371	0	42	-1.0	-55.55	336.26	0.02	-55.53
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C)CCC1	REAL250005011371	1	43	0.0	-48.08	331.44	0.28	-47.80
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011372	0	43	0.0	-44.34	339.28	0.67	-43.67
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)CCC1	REAL250005011373	0	41	0.0	-43.22	324.64	1.25	-41.97
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011374	0	43	0.0	-44.40	339.28	0.67	-43.73
COCC1(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)CCC1	REAL250005011375	0	39	0.0	-52.77	314.73	0.80	-51.97
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011376	0	40	-1.0	-54.90	331.41	0.06	-54.84
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011376	1	41	0.0	-48.01	334.50	0.39	-47.62
COCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2C)CCC1	REAL250005011377	0	41	0.0	-57.22	324.38	0.98	-56.24
COCC1(S(=O)(=O)[N-]C(=O)CC(C)C[NH3+])CCC1	REAL250005011378	0	40	0.0	-72.25	317.36	-0.31	-72.56
COCC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)CCC1	REAL250005011379	0	38	0.0	-51.33	311.79	-0.44	-51.77
COCC1(S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+])CCC1	REAL250005011380	0	40	0.0	-44.05	315.75	-0.39	-44.44
COCC1(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)CCC1	REAL250005011381	0	39	0.0	-85.60	319.36	0.12	-85.48
COCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)CCC1	REAL250005011382	0	41	0.0	-48.03	321.08	0.42	-47.61
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2(COC)CCC2)C1	REAL250005011383	0	41	0.0	-64.09	329.54	1.27	-62.82
COCC1(S(=O)(=O)[N-]C(=O)CC(C[NH3+])OC)CCC1	REAL250005011384	0	41	0.0	-60.52	328.46	-1.01	-61.53
COCC1(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)CCC1	REAL250005011385	0	41	0.0	-60.63	330.43	0.29	-60.34
COCC1(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)CCC1	REAL250005011386	0	41	0.0	-75.69	329.72	0.27	-75.42
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])CCC1	REAL250005011387	0	41	0.0	-42.17	320.31	0.29	-41.88
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])CCC1	REAL250005011388	0	38	0.0	-60.30	308.58	-0.34	-60.64
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)CCC1	REAL250005011389	0	39	0.0	-46.92	310.24	0.90	-46.02
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])CCC1	REAL250005011390	0	39	0.0	-49.67	306.66	-0.29	-49.96
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)CCC1	REAL250005011391	0	39	0.0	-47.75	308.66	0.79	-46.96
COCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)CCC1	REAL250005011392	0	38	0.0	-44.50	304.12	0.53	-43.97
COCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)CCC1	REAL250005011393	0	41	0.0	-70.55	322.52	1.04	-69.51
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)CCC1	REAL250005011394	0	37	-1.0	-61.32	315.46	1.21	-60.11
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)CCC1	REAL250005011395	0	37	-1.0	-61.86	315.34	1.23	-60.63
COCC1(S(=O)(=O)[N-]C(=O)CCC[NH3+])CCC1	REAL250005011396	0	37	0.0	-70.37	303.68	-0.93	-71.30
COCC1(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)CCC1	REAL250005011397	0	41	0.0	-66.23	321.68	1.06	-65.17
COCC1(S(=O)(=O)[N-]C(=O)C(C)N)CCC1	REAL250005011398	0	33	-1.0	-54.22	278.15	-2.01	-56.23
COCC1(S(=O)(=O)[N-]C(=O)C(C)[NH3+])CCC1	REAL250005011398	1	34	0.0	-48.43	281.74	-1.74	-50.17
COCC1(S(=O)(=O)[N-]C(=O)C(N)C(C)C)CCC1	REAL250005011399	0	39	-1.0	-54.57	313.24	-0.33	-54.90
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C)CCC1	REAL250005011399	1	40	0.0	-46.36	305.23	-0.11	-46.47
COCC1(S(=O)(=O)[N-]C(=O)C(N)CC(C)C)CCC1	REAL250005011400	0	42	-1.0	-55.17	335.74	0.00	-55.17
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C)CCC1	REAL250005011400	1	43	0.0	-46.30	339.13	0.33	-45.97
COCC1(S(=O)(=O)[N-]C(=O)CCCC[NH3+])CCC1	REAL250005011401	0	40	0.0	-76.41	325.18	-0.14	-76.55
COCC1(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)CCC1	REAL250005011402	0	37	-1.0	-54.01	314.84	-5.13	-59.14
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011403	0	36	-1.0	-54.96	297.11	-1.27	-56.23
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011403	1	37	0.0	-46.76	300.19	-0.93	-47.69
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)CCC1	REAL250005011404	0	37	-1.0	-56.18	310.13	1.50	-54.68
COCC1(S(=O)(=O)[N-]C(=O)CON)CCC1	REAL250005011405	0	31	-1.0	-56.46	270.96	-1.44	-57.90
C[NH2+]CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011406	0	34	0.0	-45.40	282.36	-0.40	-45.80
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)CCC1	REAL250005011407	0	42	-1.0	-54.58	316.78	0.08	-54.50
COCC1(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)CCC1	REAL250005011408	0	40	-1.0	-57.02	320.06	-0.05	-57.07
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)CCC1	REAL250005011408	1	41	0.0	-54.88	323.85	0.17	-54.71
COCC1(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])CCC1	REAL250005011409	0	43	0.0	-78.69	346.67	0.65	-78.04
COCC1(S(=O)(=O)[N-]C(=O)C2(N)CC2)CCC1	REAL250005011410	0	34	-1.0	-53.07	287.85	-1.11	-54.18
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011411	0	37	0.0	-59.08	303.92	0.16	-58.92
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)CCC1	REAL250005011412	0	39	0.0	-45.20	314.65	1.13	-44.07
COCC1(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)CCC1	REAL250005011413	0	40	-1.0	-55.88	322.88	-0.12	-56.00
COCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)CCC1	REAL250005011413	1	41	0.0	-51.57	325.11	0.25	-51.32
COCC1(S(=O)(=O)[N-]C(=O)CC(C)[NH3+])CCC1	REAL250005011414	0	37	0.0	-45.36	299.33	-0.90	-46.26
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011415	0	42	-1.0	-55.88	334.78	0.07	-55.81
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011415	1	43	0.0	-50.96	336.86	0.39	-50.57
COCC1(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)CCC1	REAL250005011416	0	38	0.0	-62.58	304.21	0.30	-62.28
COCC1(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])CCC1	REAL250005011417	0	38	0.0	-70.05	319.59	-3.86	-73.91
COCC1(S(=O)(=O)[N-]C(=O)CNC(=O)CN)CCC1	REAL250005011417	1	37	-1.0	-51.86	316.29	-4.26	-56.12
COCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)CCC1	REAL250005011418	0	41	0.0	-43.81	335.72	2.01	-41.80
COCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)CCC1	REAL250005011419	0	41	0.0	-55.56	335.59	1.72	-53.84
COCC1(S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C)CCC1	REAL250005011420	0	40	0.0	-42.17	321.22	0.97	-41.20
COCC1(S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C)CCC1	REAL250005011421	0	43	0.0	-55.65	342.77	1.54	-54.11
COCC1(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)CCC1	REAL250005011422	0	38	0.0	-42.05	314.04	1.16	-40.89
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](C)N)CCC1	REAL250005011423	0	33	-1.0	-54.36	278.14	-1.99	-56.35
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])CCC1	REAL250005011423	1	34	0.0	-48.03	279.86	-1.69	-49.72
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)CCC1	REAL250005011424	0	41	0.0	-43.37	323.54	1.26	-42.11
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011425	0	37	0.0	-44.48	298.47	0.09	-44.39
COCC1(S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C)CCC1	REAL250005011426	0	39	-1.0	-55.60	312.35	-0.63	-56.23
COCC1(S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C)CCC1	REAL250005011426	1	40	0.0	-46.92	316.30	0.01	-46.91
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)CCC1	REAL250005011427	0	38	0.0	-44.25	305.09	0.51	-43.74
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)CCC1	REAL250005011428	0	41	0.0	-43.20	323.54	1.26	-41.94
COCC1(S(=O)(=O)[N-]C(=O)[C@H](C)N)CCC1	REAL250005011429	0	33	-1.0	-51.02	278.43	-2.07	-53.09
COCC1(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])CCC1	REAL250005011429	1	34	0.0	-48.40	281.74	-1.74	-50.14
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C)CCC1	REAL250005011430	0	39	-1.0	-54.32	302.25	-0.42	-54.74
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C)CCC1	REAL250005011430	1	40	0.0	-47.51	314.99	-0.33	-47.84
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011431	0	42	-1.0	-50.94	322.29	0.27	-50.67
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011431	1	43	0.0	-46.40	323.36	0.55	-45.85
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)CCC1	REAL250005011432	0	39	0.0	-75.32	316.74	1.12	-74.20
COCC1(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)CCC1	REAL250005011433	0	41	0.0	-42.14	324.80	1.38	-40.76
COCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)CCC1	REAL250005011434	0	39	0.0	-68.23	315.33	-0.23	-68.46
COCC1(S(=O)(=O)[N-]C(=O)C2CNCCO2)CCC1	REAL250005011434	1	38	-1.0	-58.11	311.26	-1.59	-59.70
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011435	0	37	0.0	-43.99	304.04	0.45	-43.54
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)CCC1	REAL250005011436	0	38	0.0	-69.91	308.39	-0.51	-70.42
CCCC(N)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011437	0	39	-1.0	-51.56	320.55	-0.47	-52.03
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011437	1	40	0.0	-47.32	321.69	-0.17	-47.49
COCC1(S(=O)(=O)[N-]C(=O)C2CSCN2)CCC1	REAL250005011438	0	35	-1.0	-51.08	301.49	-1.10	-52.18
COCC1(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)CCC1	REAL250005011438	1	36	0.0	-41.89	306.35	0.35	-41.54
COCCC(N)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011439	0	40	-1.0	-52.15	332.72	-2.18	-54.33
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011439	1	41	0.0	-49.45	333.86	-1.87	-51.32
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011440	0	37	0.0	-44.42	298.41	0.10	-44.32
CCCCC(N)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011441	0	42	-1.0	-51.53	342.05	0.31	-51.22
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011441	1	43	0.0	-47.19	343.19	0.61	-46.58
COCC1(S(=O)(=O)[N-]C(=O)C(C)C[NH3+])CCC1	REAL250005011442	0	37	0.0	-64.65	298.74	-1.06	-65.71
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)CCC1	REAL250005011443	0	41	0.0	-64.23	323.88	0.76	-63.47
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+])CCC1	REAL250005011444	0	37	0.0	-45.26	299.33	-0.90	-46.16
COCC1(S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+])CCC1	REAL250005011445	0	37	0.0	-45.35	299.33	-0.90	-46.25
COCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C)CCC1	REAL250005011446	0	43	0.0	-42.99	331.53	0.52	-42.47
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)CCC1	REAL250005011447	0	36	-1.0	-58.10	310.32	0.30	-57.80
COCC1(S(=O)(=O)[N-]C(=O)C2(N)CCC2)CCC1	REAL250005011448	0	37	-1.0	-53.21	303.74	-0.64	-53.85
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)CCC1	REAL250005011448	1	38	0.0	-54.11	305.68	-0.37	-54.48
COCC1(S(=O)(=O)[N-]C(=O)C2COCCN2)CCC1	REAL250005011449	0	38	-1.0	-52.92	311.19	-2.42	-55.34
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)CCC1	REAL250005011450	0	41	0.0	-48.66	322.70	1.20	-47.46
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)CCC1	REAL250005011451	0	38	-1.0	-52.91	311.15	-2.41	-55.32
COCC1(S(=O)(=O)[N-]C(=O)COCC[NH3+])CCC1	REAL250005011452	0	38	0.0	-66.62	315.98	-1.37	-67.99
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])CCC1	REAL250005011453	0	43	0.0	-67.59	338.13	0.28	-67.31
COCC1(S(=O)(=O)[N-]C(=O)CCC(C)[NH3+])CCC1	REAL250005011454	0	40	0.0	-69.28	321.65	-0.19	-69.47
COCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])CCC1	REAL250005011455	0	40	0.0	-43.26	314.54	-0.33	-43.59
COCC1(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)CCC1	REAL250005011456	0	38	0.0	-61.22	310.33	0.30	-60.92
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011457	0	36	-1.0	-54.99	297.10	-1.27	-56.26
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011457	1	37	0.0	-46.91	300.19	-0.93	-47.84
COCC1(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)CCC1	REAL250005011458	0	41	0.0	-43.49	329.27	0.64	-42.85
COCC(N)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011459	0	37	-1.0	-50.47	312.03	-3.01	-53.48
COCC1(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])CCC1	REAL250005011460	0	43	0.0	-72.82	328.63	0.20	-72.62
COCC1(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)CCC1	REAL250005011461	0	38	0.0	-51.74	306.07	-0.04	-51.78
COCC1(S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC)CCC1	REAL250005011462	0	38	0.0	-67.52	314.38	-1.63	-69.15
C#CCNCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011463	0	35	-1.0	-55.07	306.81	-0.42	-55.49
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011463	1	36	0.0	-45.90	309.79	0.95	-44.95
COCC1(S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C)CCC1	REAL250005011464	0	43	0.0	-43.22	343.34	1.89	-41.33
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(COC)CCC2)CCC1	REAL250005011465	0	41	0.0	-50.95	324.15	0.88	-50.07
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011466	0	40	0.0	-42.90	320.10	0.94	-41.96
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011467	0	43	0.0	-42.40	341.59	1.70	-40.70
COCC1(S(=O)(=O)[N-]C(=O)C(C)[NH2+]C2CC2)CCC1	REAL250005011468	0	41	0.0	-41.05	331.90	1.65	-39.40
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)CCC1	REAL250005011469	0	41	0.0	-59.62	325.34	1.07	-58.55
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)CCC1	REAL250005011470	0	39	0.0	-68.29	315.23	-0.23	-68.52
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)CCC1	REAL250005011470	1	38	-1.0	-58.12	311.94	-1.60	-59.72
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)CCC1	REAL250005011471	0	36	-1.0	-62.28	311.12	0.22	-62.06
COCC1(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)CCC1	REAL250005011472	0	41	0.0	-46.99	324.14	0.21	-46.78
COCC1(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)CCC1	REAL250005011473	0	40	-1.0	-51.55	330.67	0.31	-51.24
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)CCC1	REAL250005011473	1	41	0.0	-46.02	333.30	0.57	-45.45
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)CCC1	REAL250005011474	0	39	0.0	-69.10	314.72	-0.24	-69.34
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)CCC1	REAL250005011474	1	38	-1.0	-58.05	312.15	-1.59	-59.64
COCC1(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)CCC1	REAL250005011475	0	40	-1.0	-52.19	326.48	-0.02	-52.21
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)CCC1	REAL250005011475	1	41	0.0	-47.85	328.69	0.30	-47.55
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011476	0	40	0.0	-59.79	320.48	0.82	-58.97
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011477	0	40	0.0	-44.04	318.10	0.82	-43.22
COCC1(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)CCC1	REAL250005011478	0	38	0.0	-68.80	307.97	-0.54	-69.34
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])CCC1	REAL250005011479	0	40	0.0	-65.66	315.04	-0.44	-66.10
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)CCC1	REAL250005011480	0	36	-1.0	-63.97	311.23	-0.69	-64.66
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011481	0	43	0.0	-71.17	346.91	1.74	-69.43
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)CCC1	REAL250005011482	0	35	-1.0	-48.69	301.61	-1.05	-49.74
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)CCC1	REAL250005011482	1	36	0.0	-43.09	306.04	0.32	-42.77
COCC1(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC2C)CCC1	REAL250005011483	0	41	0.0	-46.28	320.13	1.15	-45.13
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)CCC1	REAL250005011484	0	37	-1.0	-54.29	314.84	-5.13	-59.42
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])CCC1	REAL250005011485	0	39	0.0	-42.44	311.21	-2.30	-44.74
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011486	0	41	0.0	-43.27	332.23	-1.77	-45.04
COCC1(S(=O)(=O)[N-]C(=O)C(N)C2CC2)CCC1	REAL250005011487	0	37	-1.0	-55.90	308.63	-0.52	-56.42
COCC1(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)CCC1	REAL250005011487	1	38	0.0	-48.04	307.49	0.00	-48.04
COCC1(S(=O)(=O)[N-]C(=O)C(C)CC[NH3+])CCC1	REAL250005011488	0	40	0.0	-71.79	320.02	-0.43	-72.22
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011489	0	37	0.0	-44.49	299.25	0.13	-44.36
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2(COC)CCC2)CC1	REAL250005011490	0	38	0.0	-52.46	313.63	0.07	-52.39
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011491	0	42	-1.0	-51.58	342.06	0.31	-51.27
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011491	1	43	0.0	-47.23	343.19	0.61	-46.62
COCC1(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)CCC1	REAL250005011492	0	36	-1.0	-56.95	310.70	0.31	-56.64
COCC1(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)CCC1	REAL250005011493	0	40	-1.0	-55.69	326.16	-0.21	-55.90
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)CCC1	REAL250005011494	0	41	0.0	-73.05	325.44	0.08	-72.97
COCC1(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)CCC1	REAL250005011495	0	36	0.0	-70.88	299.40	0.22	-70.66
COCC1(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)CCC1	REAL250005011496	0	39	0.0	-70.59	314.56	1.11	-69.48
C=CCC(N)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011497	0	37	-1.0	-51.04	312.33	-0.72	-51.76
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011497	1	38	0.0	-46.71	313.43	-0.40	-47.11
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)CCC1	REAL250005011498	0	37	-1.0	-59.35	306.21	-4.44	-63.79
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O)CCC1	REAL250005011499	0	37	-1.0	-59.35	306.21	-4.44	-63.79
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)CCC1	REAL250005011500	0	41	0.0	-61.36	323.10	1.03	-60.33
COCC1(S(=O)(=O)[N-]C(=O)CSCC[NH3+])CCC1	REAL250005011501	0	38	0.0	-79.31	326.71	-0.35	-79.66
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)CCC1	REAL250005011502	0	41	0.0	-43.35	325.08	0.85	-42.50
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)CCC1	REAL250005011503	0	41	0.0	-43.33	325.57	0.84	-42.49
COCC1(S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C)CCC1	REAL250005011504	0	42	-1.0	-56.14	327.51	-0.11	-56.25
COCC1(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C)CCC1	REAL250005011504	1	43	0.0	-51.14	329.57	0.21	-50.93
COCC1(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])CCC1	REAL250005011505	0	41	0.0	-72.24	336.93	-1.53	-73.77
COCC1(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])CCC1	REAL250005011506	0	41	0.0	-71.92	332.61	0.29	-71.63
COCC1(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)CCC1	REAL250005011507	0	41	0.0	-74.53	329.32	0.20	-74.33
COCC1(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)CCC1	REAL250005011508	0	41	0.0	-56.74	325.42	-0.09	-56.83
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011509	0	43	0.0	-68.05	340.09	0.62	-67.43
COCC1(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)CCC1	REAL250005011510	0	41	0.0	-68.48	330.58	0.52	-67.96
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011511	0	40	0.0	-56.60	325.60	1.01	-55.59
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC)CCC1	REAL250005011512	0	40	-1.0	-57.69	327.58	-2.09	-59.78
COCC1(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)CCC1	REAL250005011513	0	38	-1.0	-53.49	312.71	-0.18	-53.67
COCC1(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)CCC1	REAL250005011513	1	39	0.0	-53.07	315.91	0.10	-52.97
COCC1(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])CCC1	REAL250005011514	0	37	0.0	-71.20	310.15	-0.88	-72.08
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011515	0	41	0.0	-55.92	338.40	1.56	-54.36
COCC1(S(=O)(=O)[N-]C(=O)[C@H](C)ON)CCC1	REAL250005011516	0	34	-1.0	-56.33	290.85	-0.73	-57.06
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])CCC1	REAL250005011517	0	41	0.0	-64.13	324.63	0.00	-64.13
COCC1(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)CCC1	REAL250005011518	0	39	0.0	-71.72	320.81	0.21	-71.51
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](C)ON)CCC1	REAL250005011519	0	34	-1.0	-56.37	291.86	-0.73	-57.10
COCC1(S(=O)(=O)[N-]C(=O)CCCON)CCC1	REAL250005011520	0	37	-1.0	-56.18	313.41	-0.89	-57.07
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011521	0	37	-1.0	-52.86	311.51	-2.94	-55.80
COCC1(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C)CCC1	REAL250005011522	0	43	0.0	-43.04	331.52	0.53	-42.51
COCC1(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C)CCC1	REAL250005011523	0	43	0.0	-44.16	334.43	0.41	-43.75
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)ON)CCC1	REAL250005011524	0	37	-1.0	-58.37	306.51	-0.02	-58.39
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011525	0	40	0.0	-44.31	317.78	-0.10	-44.41
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011526	0	40	0.0	-44.36	317.78	-0.10	-44.46
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])CCC1	REAL250005011527	0	41	0.0	-56.99	324.54	0.05	-56.94
COCC1(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)CCC1	REAL250005011528	0	33	-1.0	-50.03	284.38	-1.93	-51.96
CCOCC(N)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011529	0	40	-1.0	-50.81	333.88	-2.03	-52.84
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011530	0	39	-1.0	-55.09	318.61	-0.50	-55.59
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1(COC)CCC1	REAL250005011530	1	40	0.0	-47.30	321.69	-0.17	-47.47
COCC1(S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+])CCC1	REAL250005011531	0	40	0.0	-72.05	321.78	-0.31	-72.36
COCC1(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)CCC1	REAL250005011532	0	41	0.0	-50.24	324.97	0.53	-49.71
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2[NH3+])CCC1	REAL250005011533	0	35	0.0	-66.75	292.34	-0.96	-67.71
COCC1(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)CCC1	REAL250005011534	0	41	0.0	-69.42	326.49	-0.04	-69.46
COCC1(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)CCC1	REAL250005011535	0	39	0.0	-81.12	319.45	0.24	-80.88
COCC1(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)CCC1	REAL250005011536	0	39	0.0	-61.41	314.17	0.89	-60.52
COCC1(S(=O)(=O)[N-]C(=O)C2C[NH2+]C(C)C2)CCC1	REAL250005011537	0	41	0.0	-61.68	325.43	1.02	-60.66
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005011538	0	45	0.0	-71.54	347.09	0.02	-71.52
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005011539	0	43	0.0	-52.57	338.36	-0.21	-52.78
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005011540	0	45	0.0	-43.99	342.37	-0.13	-44.12
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005011541	0	43	0.0	-60.30	334.33	-0.12	-60.42
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005011542	0	43	0.0	-44.52	330.10	0.71	-43.81
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005011543	0	42	0.0	-69.62	329.83	-0.69	-70.31
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)N	REAL250005011544	0	38	-1.0	-49.60	304.58	-1.83	-51.43
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005011544	1	39	0.0	-48.49	307.99	-1.43	-49.92
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250005011545	0	44	-1.0	-50.00	343.04	-0.01	-50.01
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005011545	1	45	0.0	-47.78	342.94	0.25	-47.53
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005011546	0	45	0.0	-75.44	351.33	0.10	-75.34
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011547	0	41	-1.0	-50.10	325.90	-0.99	-51.09
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011547	1	42	0.0	-46.90	325.95	-0.71	-47.61
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CON	REAL250005011548	0	36	-1.0	-54.97	297.59	-1.21	-56.18
C[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011549	0	39	0.0	-45.78	309.21	-0.15	-45.93
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005011550	0	39	-1.0	-51.74	313.84	-0.92	-52.66
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011551	0	42	0.0	-58.79	330.07	0.39	-58.40
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011552	0	42	0.0	-45.19	325.96	-0.67	-45.86
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005011553	0	43	0.0	-57.98	332.28	0.57	-57.41
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011554	0	45	0.0	-42.41	347.37	1.19	-41.22
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005011555	0	43	0.0	-42.47	341.89	1.44	-41.03
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005011556	0	38	-1.0	-53.16	306.01	-1.71	-54.87
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005011556	1	39	0.0	-48.64	308.59	-1.49	-50.13
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011557	0	42	0.0	-44.77	327.11	0.40	-44.37
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250005011558	0	44	-1.0	-54.16	338.09	-0.42	-54.58
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005011558	1	45	0.0	-47.49	345.14	0.01	-47.48
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005011559	0	43	0.0	-45.59	333.40	0.73	-44.86
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005011560	0	38	-1.0	-52.91	303.90	-1.78	-54.69
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005011560	1	39	0.0	-48.60	309.60	-1.46	-50.06
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250005011561	0	44	-1.0	-50.59	340.75	-0.38	-50.97
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005011561	1	45	0.0	-48.16	344.73	0.01	-48.15
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011562	0	42	0.0	-44.30	330.20	0.69	-43.61
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005011563	0	43	0.0	-69.90	338.23	-0.18	-70.08
CCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011564	0	44	-1.0	-53.61	344.76	-0.27	-53.88
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011564	1	45	0.0	-47.27	347.45	0.06	-47.21
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011565	0	42	0.0	-44.79	325.40	0.36	-44.43
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005011566	0	42	0.0	-64.60	325.73	-0.80	-65.40
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005011567	0	42	0.0	-45.21	327.19	-0.62	-45.83
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005011568	0	42	0.0	-45.13	326.17	-0.65	-45.78
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005011569	0	42	-1.0	-52.07	329.72	-0.45	-52.52
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005011569	1	43	0.0	-54.23	335.65	-0.06	-54.29
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005011570	0	43	0.0	-65.76	342.82	-1.12	-66.88
CC([NH3+])CCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011571	0	45	0.0	-68.70	348.28	0.04	-68.66
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005011572	0	45	0.0	-62.65	343.98	-0.30	-62.95
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011573	0	41	-1.0	-50.14	326.92	-0.96	-51.10
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011573	1	42	0.0	-47.45	328.05	-0.65	-48.10
COCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011574	0	42	-1.0	-49.25	338.66	-2.78	-52.03
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005011575	0	43	0.0	-57.70	333.78	0.25	-57.45
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011576	0	43	0.0	-66.59	344.57	-1.25	-67.84
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011577	0	41	0.0	-46.32	335.95	1.18	-45.14
C#CCNCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011577	1	40	-1.0	-53.82	333.66	-0.17	-53.99
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011578	0	45	0.0	-43.15	348.79	1.26	-41.89
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011579	0	45	0.0	-59.53	347.07	1.06	-58.47
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011580	0	45	0.0	-43.59	343.03	1.13	-42.46
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005011581	0	43	0.0	-67.66	337.65	-0.21	-67.87
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005011582	0	45	0.0	-65.78	342.70	-0.16	-65.94
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005011583	0	42	-1.0	-50.62	335.90	0.03	-50.59
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005011583	1	43	0.0	-47.23	337.72	0.21	-47.02
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005011584	0	45	0.0	-71.46	348.71	-0.14	-71.60
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011585	0	42	0.0	-44.88	327.11	0.40	-44.48
C[NH2+]C1(C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C)CC1	REAL250005011586	0	43	0.0	-52.43	335.22	1.28	-51.15
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005011587	0	41	0.0	-69.77	325.14	0.44	-69.33
C=CCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011588	0	42	-1.0	-53.36	338.00	-0.52	-53.88
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011588	1	43	0.0	-44.81	341.14	-0.17	-44.98
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005011589	0	42	-1.0	-52.08	334.16	-3.91	-55.99
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005011590	0	42	-1.0	-52.08	334.16	-3.91	-55.99
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011591	0	45	0.0	-56.47	351.75	1.24	-55.23
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005011592	0	42	0.0	-69.64	336.30	-0.65	-70.29
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250005011593	0	39	-1.0	-56.38	320.91	-0.39	-56.77
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250005011594	0	39	-1.0	-54.97	318.71	-0.48	-55.45
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)CCCON	REAL250005011595	0	42	-1.0	-54.62	339.56	-0.66	-55.28
COC[C@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011596	0	42	-1.0	-51.63	339.38	-2.66	-54.29
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250005011597	0	42	-1.0	-56.98	333.96	0.25	-56.73
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011598	0	45	0.0	-44.90	347.52	0.24	-44.66
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011599	0	45	0.0	-45.02	345.64	0.19	-44.83
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005011600	0	38	-1.0	-46.77	312.77	-1.64	-48.41
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011601	0	44	-1.0	-53.53	344.36	-0.27	-53.80
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OC(C)C	REAL250005011601	1	45	0.0	-47.73	347.45	0.06	-47.67
CC(C)OC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005011602	0	40	0.0	-66.57	322.26	-0.63	-67.20
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011603	0	33	-1.0	-46.63	293.71	-4.48	-51.11
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011603	1	34	0.0	-51.57	294.15	-3.95	-55.52
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011604	0	33	-1.0	-49.62	291.70	-4.51	-54.13
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011604	1	34	0.0	-50.76	293.84	-3.93	-54.69
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011605	0	34	0.0	-47.18	295.25	-3.80	-50.98
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]2)=N1	REAL250005011606	0	32	0.0	-43.91	280.52	-3.17	-47.08
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011607	0	34	0.0	-46.51	295.24	-3.80	-50.31
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCCC[NH2+]2)=N1	REAL250005011608	0	35	0.0	-42.89	297.17	-2.43	-45.32
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])[C@@H]3C[C@@H]32)=N1	REAL250005011609	0	33	0.0	-73.06	291.75	-3.71	-76.77
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCCC1	REAL250005011610	0	35	0.0	-49.75	295.64	-2.57	-52.32
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CCC2CC[NH2+]3)=N1	REAL250005011611	0	33	0.0	-47.07	284.49	-2.83	-49.90
CN1C=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C(N)=N1	REAL250005011612	0	28	-1.0	-52.80	272.69	-4.46	-57.26
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CC(C2)C[NH2+]3)=N1	REAL250005011613	0	30	0.0	-48.45	270.82	-3.77	-52.22
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CCC(C[NH2+]2)C3)=N1	REAL250005011614	0	33	0.0	-48.45	285.48	-3.12	-51.57
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011615	0	31	-1.0	-46.27	289.33	-4.42	-50.69
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011615	1	32	0.0	-49.56	290.46	-4.12	-53.68
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011616	0	37	0.0	-47.33	316.73	-3.02	-50.35
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011617	0	37	0.0	-46.65	316.74	-3.02	-49.67
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2CCC[NH2+]2)=N1	REAL250005011618	0	35	0.0	-62.06	303.32	-2.47	-64.53
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011619	0	32	0.0	-58.89	276.37	-3.63	-62.52
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]CC2)=N1	REAL250005011620	0	33	0.0	-73.94	285.42	-2.61	-76.55
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011621	0	31	0.0	-70.35	273.31	-4.79	-75.14
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011622	0	37	0.0	-51.48	303.49	-4.06	-55.54
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC2(C)C)=N1	REAL250005011623	0	35	0.0	-62.73	296.30	-3.27	-66.00
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CC2)=N1	REAL250005011624	0	29	0.0	-53.70	267.65	-4.95	-58.65
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011625	0	31	0.0	-45.48	268.32	-4.75	-50.23
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CCC([NH3+])C2)=N1	REAL250005011626	0	30	0.0	-79.89	275.45	-4.42	-84.31
CN1N=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CC2(C)C)=N1	REAL250005011627	0	32	0.0	-49.82	282.28	-3.96	-53.78
CC(C)C(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C(C)[NH3+]	REAL250005011628	0	37	0.0	-49.36	303.48	-3.26	-52.62
CN1N=NC(S(=O)(=O)[N-]C(=O)C(N)CCCC#N)=N1	REAL250005011629	0	31	-1.0	-51.17	295.41	-4.49	-55.66
CN1N=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N)=N1	REAL250005011629	1	32	0.0	-55.17	298.49	-4.16	-59.33
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2(C)C)=N1	REAL250005011630	0	35	0.0	-69.83	296.12	-3.76	-73.59
CCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCC[NH2+]1	REAL250005011631	0	35	0.0	-47.87	295.11	-2.30	-50.17
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250005011632	0	32	0.0	-63.14	285.51	-3.25	-66.39
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=COC(C[NH3+])=C2)=N1	REAL250005011633	0	29	0.0	-78.73	280.39	-5.07	-83.80
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=COC(CN)=C2)=N1	REAL250005011633	1	28	-1.0	-52.13	276.92	-5.47	-57.60
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=C(N)C=NN2C)=N1	REAL250005011634	0	28	-1.0	-48.93	267.55	-4.97	-53.90
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011635	0	32	0.0	-71.59	285.85	-5.39	-76.98
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2(C[NH3+])CC2)=N1	REAL250005011636	0	32	0.0	-63.46	286.25	-4.15	-67.61
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CC(C[NH3+])(C2)C3)=N1	REAL250005011637	0	33	0.0	-83.81	296.55	-3.69	-87.50
CN1N=NC(S(=O)(=O)[N-]C(=O)C#CC2CC[NH2+]CC2)=N1	REAL250005011638	0	34	0.0	-82.03	307.99	-2.06	-84.09
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011639	0	35	0.0	-61.33	302.86	-2.74	-64.07
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CC([NH3+])C2)=N1	REAL250005011640	0	32	0.0	-73.38	285.67	-4.24	-77.62
CN1N=NC(S(=O)(=O)[N-]C(=O)C(F)C2CC[NH2+]C2)=N1	REAL250005011641	0	32	0.0	-56.31	284.18	-3.48	-59.79
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCOC2C[NH3+])=N1	REAL250005011642	0	33	0.0	-57.06	293.57	-6.02	-63.08
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011643	0	34	-1.0	-46.09	310.11	-5.80	-51.89
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@H]2[NH3+])=N1	REAL250005011644	0	32	0.0	-43.75	276.27	-4.20	-47.95
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)=N1	REAL250005011645	0	35	0.0	-71.02	299.83	-3.79	-74.81
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[C@H]2[NH3+])=N1	REAL250005011646	0	35	0.0	-51.38	288.95	-3.73	-55.11
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)=N1	REAL250005011647	0	35	0.0	-61.97	293.30	-3.98	-65.95
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[C@H]2[NH3+])=N1	REAL250005011648	0	35	0.0	-70.98	300.96	-3.71	-74.69
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC[NH2+]1	REAL250005011649	0	35	0.0	-65.73	300.21	-2.73	-68.46
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]2C[NH3+])=N1	REAL250005011650	0	29	0.0	-61.38	264.52	-4.79	-66.17
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC3C=CC2[NH2+]C3)=N1	REAL250005011651	0	34	0.0	-62.31	290.71	-2.67	-64.98
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2C[NH3+])=N1	REAL250005011652	0	33	0.0	-64.62	286.98	-4.72	-69.34
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[NH2+]C[C@@H]3C[C@@H]32)=N1	REAL250005011653	0	30	0.0	-47.72	269.81	-3.26	-50.98
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2OCC[C@H]2[NH3+])=N1	REAL250005011654	0	30	0.0	-46.38	267.40	-4.97	-51.35
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011655	0	28	-1.0	-48.27	282.91	-4.70	-52.97
CN1N=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]CC2CC2)=N1	REAL250005011656	0	35	0.0	-56.93	313.23	-1.95	-58.88
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=N2)=N1	REAL250005011657	0	27	-1.0	-56.69	267.52	-8.98	-65.67
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=N2)=N1	REAL250005011657	1	28	0.0	-61.83	271.00	-8.57	-70.40
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H](C[NH3+])C2(F)F)=N1	REAL250005011658	0	29	0.0	-63.00	275.99	-4.68	-67.68
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2[C@H]3C[C@@H]2[NH2+]C3)=N1	REAL250005011659	0	30	0.0	-44.80	263.17	-3.48	-48.28
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011660	0	35	0.0	-56.98	300.75	-2.86	-59.84
CN1N=NC(S(=O)(=O)[N-]C(=O)C2[C@@H]3C[NH2+]CC[C@H]23)=N1	REAL250005011661	0	33	0.0	-38.46	276.74	-2.21	-40.67
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@H]3CC[C@@H]2[NH2+]3)=N1	REAL250005011662	0	33	0.0	-62.05	279.26	-3.30	-65.35
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2CCC[NH2+]3)=N1	REAL250005011663	0	33	0.0	-47.85	286.10	-2.65	-50.50
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]2)=N1	REAL250005011664	0	29	0.0	-45.19	260.29	-4.02	-49.21
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]CC2)=N1	REAL250005011665	0	32	0.0	-68.20	279.22	-3.44	-71.64
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=C2)=N1	REAL250005011666	0	28	-1.0	-54.37	271.42	-3.31	-57.68
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2)=N1	REAL250005011667	0	28	-1.0	-55.06	271.30	-3.29	-58.35
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])C=C2)=N1	REAL250005011668	0	32	0.0	-87.22	297.14	-3.14	-90.36
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]C2)=N1	REAL250005011669	0	32	0.0	-62.54	279.09	-3.45	-65.99
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011670	0	30	-1.0	-46.16	271.13	-4.82	-50.98
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011670	1	31	0.0	-48.67	272.26	-4.52	-53.19
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011671	0	33	-1.0	-46.53	293.72	-4.48	-51.01
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011671	1	34	0.0	-50.50	293.84	-3.93	-54.43
CN1N=NC(S(=O)(=O)[N-]C(=O)CCCC[NH3+])=N1	REAL250005011672	0	31	0.0	-73.04	281.13	-4.65	-77.69
CN1N=NC(S(=O)(=O)[N-]C(=O)C(N)CC(N)=O)=N1	REAL250005011673	0	28	-1.0	-49.44	270.80	-9.64	-59.08
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2N)=N1	REAL250005011674	0	28	-1.0	-51.56	266.70	-2.97	-54.53
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011675	0	37	0.0	-45.24	312.76	-2.39	-47.63
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)C2=CC=CC=C2)=N1	REAL250005011676	0	31	-1.0	-51.01	291.03	-3.54	-54.55
CN1N=NC(S(=O)(=O)[N-]C(=O)CCCCCC[NH3+])=N1	REAL250005011677	0	37	0.0	-76.80	324.13	-3.09	-79.89
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C)=N1	REAL250005011678	0	33	-1.0	-46.92	285.65	-4.33	-51.25
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(N)CCCC2)=N1	REAL250005011679	0	31	-1.0	-48.30	276.12	-4.58	-52.88
CN1N=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCCC2)=N1	REAL250005011679	1	32	0.0	-51.24	280.03	-4.37	-55.61
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(C[NH3+])=C2)=N1	REAL250005011680	0	32	0.0	-79.40	297.15	-3.15	-82.55
CN1N=NC(S(=O)(=O)[N-]C(=O)CCCCC[NH3+])=N1	REAL250005011681	0	34	0.0	-74.72	302.63	-3.87	-78.59
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C=C1N	REAL250005011682	0	31	-1.0	-54.88	289.19	-2.54	-57.42
CC1=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=CC=C1N	REAL250005011683	0	31	-1.0	-55.79	289.08	-2.54	-58.33
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=C2)=N1	REAL250005011684	0	31	-1.0	-51.42	293.80	-2.71	-54.13
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CC(N)=C2)=N1	REAL250005011685	0	31	-1.0	-51.37	293.80	-2.72	-54.09
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CC[NH2+]CC2)=N1	REAL250005011686	0	35	0.0	-65.87	296.88	-2.70	-68.57
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[C@H]3[NH2+]2)=N1	REAL250005011687	0	30	0.0	-42.95	269.72	-3.29	-46.24
CN1N=NC(S(=O)(=O)[N-]C(=O)C(C)(N)C2CC2)=N1	REAL250005011688	0	31	-1.0	-51.27	278.50	-4.24	-55.51
CN1N=NC(S(=O)(=O)[N-]C(=O)C(C)([NH3+])C2CC2)=N1	REAL250005011688	1	32	0.0	-48.15	282.14	-3.89	-52.04
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011689	0	33	-1.0	-47.23	291.90	-4.38	-51.61
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011689	1	34	0.0	-47.45	293.09	-4.08	-51.53
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2)=N1	REAL250005011690	0	29	0.0	-60.46	260.87	-4.18	-64.64
CN1N=NC(S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+])=N1	REAL250005011691	0	29	0.0	-68.41	275.55	-8.37	-76.78
CN1N=NC(S(=O)(=O)[N-]C(=O)CNC(=O)CN)=N1	REAL250005011691	1	28	-1.0	-47.47	272.25	-8.77	-56.24
CN1N=NC(S(=O)(=O)[N-]C(=O)CN2CC[NH2+]CC2)=N1	REAL250005011692	0	34	0.0	-65.74	292.63	-5.55	-71.29
CN1N=NC(S(=O)(=O)[N-]C(=O)C[NH2+]CC2CC2)=N1	REAL250005011693	0	32	0.0	-45.21	291.68	-2.49	-47.70
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC([NH3+])CC2)=N1	REAL250005011694	0	35	0.0	-63.94	293.31	-3.95	-67.89
CN1N=NC(S(=O)(=O)[N-]C(=O)CC[NH2+]C2CC2)=N1	REAL250005011695	0	32	0.0	-54.82	291.55	-2.79	-57.61
CN1N=NC(S(=O)(=O)[N-]C(=O)CNC2=CC=CC=C2)=N1	REAL250005011696	0	31	-1.0	-46.68	291.60	-2.29	-48.97
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011697	0	31	0.0	-43.12	277.17	-3.54	-46.66
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011698	0	34	0.0	-54.97	298.73	-2.97	-57.94
CN1N=NC(S(=O)(=O)[N-]C(=O)C[NH2+]C2CC2)=N1	REAL250005011699	0	29	0.0	-43.64	269.99	-3.34	-46.98
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCCC[NH2+]2)=N1	REAL250005011700	0	32	0.0	-44.49	279.19	-3.18	-47.67
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011701	0	31	-1.0	-50.52	297.80	-4.55	-55.07
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011701	1	32	0.0	-52.90	300.88	-4.22	-57.12
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011702	0	30	-1.0	-46.35	271.14	-4.82	-51.17
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011702	1	31	0.0	-49.66	272.26	-4.51	-54.17
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)=N1	REAL250005011703	0	29	0.0	-46.81	261.48	-4.07	-50.88
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H](N)C2=CC=CC=C2)=N1	REAL250005011704	0	31	-1.0	-50.78	291.06	-3.54	-54.32
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCCC[NH2+]2)=N1	REAL250005011705	0	32	0.0	-43.81	279.20	-3.18	-46.99
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011706	0	31	-1.0	-50.35	297.79	-4.55	-54.90
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011706	1	32	0.0	-52.19	300.89	-4.22	-56.41
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011707	0	30	-1.0	-46.37	271.13	-4.82	-51.19
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011707	1	31	0.0	-49.16	272.26	-4.52	-53.68
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011708	0	33	-1.0	-49.57	287.17	-4.20	-53.77
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011708	1	34	0.0	-49.34	290.27	-3.88	-53.22
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]3C[NH2+]C[C@@H]32)=N1	REAL250005011709	0	30	0.0	-72.37	273.13	-3.38	-75.75
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]2)=N1	REAL250005011710	0	32	0.0	-44.20	280.38	-3.17	-47.37
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCO2)=N1	REAL250005011711	0	30	0.0	-63.92	271.29	-4.62	-68.54
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CNCCO2)=N1	REAL250005011711	1	29	-1.0	-51.33	268.11	-5.98	-57.31
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@H]([NH3+])C2)=N1	REAL250005011712	0	29	0.0	-69.24	264.50	-5.02	-74.26
CCCC(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011713	0	30	-1.0	-49.39	274.56	-5.01	-54.40
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011713	1	31	0.0	-48.71	277.65	-4.68	-53.39
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CSCN2)=N1	REAL250005011714	0	26	-1.0	-48.07	259.54	-5.39	-53.46
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CSC[NH2+]2)=N1	REAL250005011714	1	27	0.0	-45.08	262.08	-4.17	-49.25
COCCC(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011715	0	31	-1.0	-47.25	288.69	-6.69	-53.94
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011715	1	32	0.0	-51.14	289.82	-6.39	-57.53
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011716	0	33	-1.0	-49.25	296.06	-4.23	-53.48
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011716	1	34	0.0	-48.65	299.15	-3.90	-52.55
CN1N=NC(S(=O)(=O)[N-]C(=O)C(N)C2=CC=CC=C2)=N1	REAL250005011717	0	31	-1.0	-48.80	291.04	-3.54	-52.34
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCC[NH2+]C2)=N1	REAL250005011718	0	35	0.0	-68.71	296.88	-2.72	-71.43
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]CC2)=N1	REAL250005011719	0	35	0.0	-57.09	292.95	-3.03	-60.12
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]C2)=N1	REAL250005011720	0	35	0.0	-49.01	292.92	-2.81	-51.82
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CC[NH2+]C2)=N1	REAL250005011721	0	32	0.0	-58.72	279.76	-3.71	-62.43
CCC1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC[NH2+]C1	REAL250005011722	0	35	0.0	-52.90	294.35	-2.45	-55.35
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]([NH3+])CC2)=N1	REAL250005011723	0	35	0.0	-78.82	299.83	-3.78	-82.60
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])CC2)=N1	REAL250005011724	0	35	0.0	-63.00	293.31	-3.95	-66.95
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011725	0	34	0.0	-44.61	287.89	-3.96	-48.57
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)N=C2)=N1	REAL250005011726	0	27	-1.0	-52.23	266.29	-4.23	-56.46
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(N)CCC2)=N1	REAL250005011727	0	28	-1.0	-47.81	259.92	-5.19	-53.00
CN1N=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CCC2)=N1	REAL250005011727	1	29	0.0	-51.29	261.84	-4.87	-56.16
CN1N=NC(S(=O)(=O)[N-]C(=O)C2COCCN2)=N1	REAL250005011728	0	29	-1.0	-48.18	268.09	-6.91	-55.09
CN1N=NC(S(=O)(=O)[N-]C(=O)C2COCC[NH2+]2)=N1	REAL250005011728	1	30	0.0	-44.33	270.37	-5.57	-49.90
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CCC[NH2+]2)=N1	REAL250005011729	0	32	0.0	-47.42	279.65	-3.45	-50.87
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2COCC[NH2+]2)=N1	REAL250005011730	0	33	0.0	-45.09	288.25	-4.82	-49.91
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2COCCN2)=N1	REAL250005011730	1	32	-1.0	-51.42	287.70	-5.97	-57.39
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCCN2)=N1	REAL250005011731	0	29	-1.0	-47.89	267.38	-6.96	-54.85
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2COCC[NH2+]2)=N1	REAL250005011731	1	30	0.0	-43.72	270.36	-5.57	-49.29
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN=C(N)S2)=N1	REAL250005011732	0	24	-1.0	-52.16	257.73	-5.16	-57.32
CN1N=NC(S(=O)(=O)[N-]C(=O)COCC[NH3+])=N1	REAL250005011733	0	29	0.0	-64.36	271.94	-5.75	-70.11
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+])=N1	REAL250005011734	0	34	0.0	-65.00	293.74	-4.47	-69.47
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011735	0	31	0.0	-66.40	277.60	-4.70	-71.10
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCCC[NH2+]2)=N1	REAL250005011736	0	35	0.0	-43.08	291.22	-2.77	-45.85
CN1N=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+])=N1	REAL250005011737	0	31	0.0	-62.30	270.20	-5.05	-67.35
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=C2O)=N1	REAL250005011738	0	29	-1.0	-56.96	280.06	-4.75	-61.71
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(C[NH3+])O2)=N1	REAL250005011739	0	29	0.0	-80.61	280.08	-5.06	-85.67
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(CN)O2)=N1	REAL250005011739	1	28	-1.0	-54.41	276.62	-5.46	-59.87
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CCC(CC2)[NH2+]3)=N1	REAL250005011740	0	33	0.0	-46.84	285.85	-3.25	-50.09
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(F)CC[NH2+]C2)=N1	REAL250005011741	0	29	0.0	-60.89	267.14	-4.17	-65.06
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CCN2C)=N1	REAL250005011742	0	34	0.0	-61.68	292.19	-5.86	-67.54
CN1N=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C2CC2)=N1	REAL250005011743	0	32	0.0	-45.32	281.04	-3.62	-48.94
COCC(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011744	0	28	-1.0	-47.38	267.47	-7.46	-54.84
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C[NH2+]CC23CC3)=N1	REAL250005011745	0	33	0.0	-62.75	291.17	-3.07	-65.82
CN1N=NC(S(=O)(=O)[N-]C(=O)C(N)CC(F)F)=N1	REAL250005011746	0	27	-1.0	-48.57	265.35	-5.53	-54.10
CN1N=NC(S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+])=N1	REAL250005011747	0	34	0.0	-71.27	284.58	-4.22	-75.49
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC23CC[NH2+]C3)=N1	REAL250005011748	0	33	0.0	-58.38	293.18	-2.89	-61.27
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]C2)=N1	REAL250005011749	0	29	0.0	-57.47	262.89	-4.50	-61.97
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011750	0	29	0.0	-64.56	270.56	-6.02	-70.58
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011751	0	27	0.0	-46.95	265.75	-3.56	-50.51
C#CCNCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011751	1	26	-1.0	-49.32	262.77	-4.93	-54.25
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN=C(C[NH3+])N=C2)=N1	REAL250005011752	0	30	0.0	-70.31	287.48	-5.94	-76.25
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN=C(CN)N=C2)=N1	REAL250005011752	1	29	-1.0	-46.20	284.02	-6.34	-52.54
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC(N)=NN2C)=N1	REAL250005011753	0	28	-1.0	-47.65	271.60	-4.37	-52.02
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=NN(C)C(N)=C2)=N1	REAL250005011754	0	28	-1.0	-58.95	274.80	-4.89	-63.84
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011755	0	31	-1.0	-53.83	287.43	-2.63	-56.46
CN1N=NC(S(=O)(=O)[N-]C(=O)C(N)CC[NH+](C)C)=N1	REAL250005011756	0	36	0.0	-62.07	311.02	-4.49	-66.56
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011757	0	36	-1.0	-46.66	312.02	-3.81	-50.47
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011757	1	37	0.0	-50.90	311.85	-3.28	-54.18
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011758	0	34	0.0	-44.52	299.29	-2.61	-47.13
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CCC1	REAL250005011759	0	32	0.0	-47.61	277.76	-3.18	-50.79
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011760	0	31	0.0	-43.70	276.89	-3.56	-47.26
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011761	0	34	0.0	-43.39	298.39	-2.80	-46.19
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011762	0	32	0.0	-42.19	286.89	-2.83	-45.02
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2C[NH2+]CCO2)=N1	REAL250005011763	0	33	0.0	-72.02	291.16	-4.09	-76.11
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011764	0	35	0.0	-48.16	289.35	-2.63	-50.79
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CC[NH2+]C2)=N1	REAL250005011765	0	32	0.0	-66.55	280.65	-3.40	-69.95
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[NH2+]CCO2)=N1	REAL250005011766	0	30	0.0	-65.34	271.28	-4.62	-69.96
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CNCCO2)=N1	REAL250005011766	1	29	-1.0	-51.34	268.11	-5.98	-57.32
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC(N)=N2)=N1	REAL250005011767	0	27	-1.0	-57.06	267.33	-4.33	-61.39
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2([NH3+])CCC2)=N1	REAL250005011768	0	32	0.0	-48.25	280.10	-4.26	-52.51
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)C[NH2+]CCO2)=N1	REAL250005011769	0	33	0.0	-49.87	285.29	-4.98	-54.85
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CNCCO2)=N1	REAL250005011769	1	32	-1.0	-48.06	282.21	-6.34	-54.40
CN1N=NC(S(=O)(=O)[N-]C(=O)C(N)CC2CC2)=N1	REAL250005011770	0	31	-1.0	-46.38	286.62	-4.20	-50.58
CN1N=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC2CC2)=N1	REAL250005011770	1	32	0.0	-49.53	287.59	-3.90	-53.43
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2CC[NH2+]C2)=N1	REAL250005011771	0	35	0.0	-67.74	303.08	-2.66	-70.40
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN=C(N)C=N2)=N1	REAL250005011772	0	26	-1.0	-55.30	262.04	-6.18	-61.48
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011773	0	34	-1.0	-49.10	308.87	-3.67	-52.77
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011773	1	35	0.0	-48.44	311.96	-3.34	-51.78
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[NH2+]CCO2)=N1	REAL250005011774	0	30	0.0	-64.37	271.28	-4.62	-68.99
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CNCCO2)=N1	REAL250005011774	1	29	-1.0	-51.55	268.10	-5.98	-57.53
CN1N=NC(S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C)=N1	REAL250005011775	0	37	0.0	-44.90	303.80	-3.58	-48.48
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCC2)=N1	REAL250005011776	0	35	0.0	-53.56	292.46	-3.00	-56.56
CN1N=NC(S(=O)(=O)[N-]C(=O)C(N)C2CCC2)=N1	REAL250005011777	0	31	-1.0	-46.98	281.31	-4.48	-51.46
CN1N=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCC2)=N1	REAL250005011777	1	32	0.0	-50.80	284.05	-4.12	-54.92
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011778	0	31	0.0	-59.16	277.27	-3.67	-62.83
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=CC=CC=C2N)=N1	REAL250005011779	0	31	-1.0	-49.86	290.42	-2.62	-52.48
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011780	0	31	0.0	-46.62	271.46	-3.70	-50.32
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])C2)=N1	REAL250005011781	0	29	0.0	-68.08	263.88	-5.05	-73.13
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CCCC[NH2+]2)=N1	REAL250005011782	0	35	0.0	-48.82	291.96	-2.65	-51.47
CN1N=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+])=N1	REAL250005011783	0	31	0.0	-65.45	271.82	-4.93	-70.38
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=C(N)C=N2)=N1	REAL250005011784	0	27	-1.0	-58.62	267.19	-5.19	-63.81
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=CC=C2C[NH3+])=N1	REAL250005011785	0	32	0.0	-49.30	288.58	-3.04	-52.34
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCC[NH2+]CC2)=N1	REAL250005011786	0	35	0.0	-70.04	290.47	-2.98	-73.02
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250005011787	0	35	0.0	-44.28	300.52	-2.65	-46.93
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCC[NH2+]C2)=N1	REAL250005011788	0	35	0.0	-57.92	290.24	-2.90	-60.82
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC(C[NH3+])=C2)=N1	REAL250005011789	0	31	0.0	-71.08	292.48	-4.99	-76.07
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC(CN)=C2)=N1	REAL250005011789	1	30	-1.0	-49.20	289.02	-5.39	-54.59
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011790	0	34	0.0	-67.98	302.87	-2.77	-70.75
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2=CC=C(N)C=N2)=N1	REAL250005011791	0	30	-1.0	-57.23	287.30	-4.34	-61.57
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=C1	REAL250005011792	0	31	-1.0	-54.41	291.33	-2.39	-56.80
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011793	0	36	-1.0	-49.50	313.63	-3.72	-53.22
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011793	1	37	0.0	-48.98	316.71	-3.38	-52.36
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CCCC2C[NH3+])=N1	REAL250005011794	0	35	0.0	-59.34	295.91	-3.91	-63.25
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C)=N1	REAL250005011795	0	37	0.0	-44.81	303.79	-3.57	-48.38
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSCN2)=N1	REAL250005011796	0	26	-1.0	-47.56	259.71	-5.54	-53.10
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CSC[NH2+]2)=N1	REAL250005011796	1	27	0.0	-43.41	260.18	-4.19	-47.60
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011797	0	32	0.0	-46.73	281.82	-3.49	-50.22
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O)=N1	REAL250005011798	0	28	-1.0	-49.66	270.79	-9.64	-59.30
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250005011799	0	34	-1.0	-48.74	296.71	-3.94	-52.68
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250005011799	1	35	0.0	-53.04	298.75	-3.77	-56.81
CN1N=NC(S(=O)(=O)[N-]C(=O)C(N)C2CCOC2)=N1	REAL250005011800	0	32	-1.0	-49.97	287.47	-6.32	-56.29
CN1N=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCOC2)=N1	REAL250005011800	1	33	0.0	-56.32	284.54	-5.84	-62.16
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011801	0	37	0.0	-46.15	308.40	-3.42	-49.57
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011802	0	30	-1.0	-47.63	286.11	-5.73	-53.36
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2COC[C@H]2[NH3+])=N1	REAL250005011803	0	30	0.0	-42.04	267.35	-6.81	-48.85
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C3NCCOC32)=N1	REAL250005011804	0	30	-1.0	-49.65	275.75	-6.44	-56.09
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C3[NH2+]CCOC32)=N1	REAL250005011804	1	31	0.0	-61.49	279.13	-5.10	-66.59
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011805	0	32	0.0	-45.08	288.19	-6.24	-51.32
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C3CCC[NH2+]C32)=N1	REAL250005011806	0	33	0.0	-61.13	287.97	-2.69	-63.82
CN1N=NC(S(=O)(=O)[N-]C(=O)C(N)C2CC2)=N1	REAL250005011807	0	28	-1.0	-50.29	260.52	-4.83	-55.12
CN1N=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CC2)=N1	REAL250005011807	1	29	0.0	-49.94	266.84	-4.57	-54.51
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011808	0	34	-1.0	-51.88	292.12	-4.08	-55.96
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011808	1	35	0.0	-53.12	294.19	-3.75	-56.87
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011809	0	35	0.0	-57.82	293.94	-3.28	-61.10
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CN=CC(C[NH3+])=C2)=N1	REAL250005011810	0	31	0.0	-78.91	292.17	-4.96	-83.87
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250005011811	0	32	-1.0	-46.00	291.85	-6.22	-52.22
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC([NH3+])CCO2)=N1	REAL250005011812	0	33	0.0	-74.73	291.92	-4.96	-79.69
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011813	0	31	0.0	-70.17	276.81	-4.92	-75.09
CN1N=NC(S(=O)(=O)[N-]C(=O)CC[C@H]2CCC[NH2+]2)=N1	REAL250005011814	0	35	0.0	-61.37	303.54	-2.39	-63.76
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)CC1	REAL250005011815	0	29	0.0	-50.26	265.80	-3.47	-53.73
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011816	0	33	-1.0	-46.39	298.01	-4.20	-50.59
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011816	1	34	0.0	-49.61	299.14	-3.90	-53.51
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC=NC(N)=C2)=N1	REAL250005011817	0	27	-1.0	-50.19	266.66	-4.21	-54.40
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@]2(N)CC[C@H](O)C2)=N1	REAL250005011818	0	32	-1.0	-51.77	286.58	-7.93	-59.70
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@]2([NH3+])CC[C@H](O)C2)=N1	REAL250005011818	1	33	0.0	-51.13	289.20	-7.72	-58.85
CN1N=NC(S(=O)(=O)[N-]C(=O)C(N)C2(C)CC2)=N1	REAL250005011819	0	31	-1.0	-46.77	277.90	-4.11	-50.88
CN1N=NC(S(=O)(=O)[N-]C(=O)C23COC(C[NH2+]2)C3)=N1	REAL250005011820	0	31	0.0	-45.67	277.59	-5.58	-51.25
CN1N=NC(S(=O)(=O)[N-]C(=O)C23COC(CN2)C3)=N1	REAL250005011820	1	30	-1.0	-49.24	274.10	-6.80	-56.04
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H]([NH3+])C2)=N1	REAL250005011821	0	32	0.0	-71.85	281.61	-4.42	-76.27
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]C2)=N1	REAL250005011822	0	27	0.0	-67.24	255.36	-4.33	-71.57
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CCC[NH2+]C2)=N1	REAL250005011823	0	30	0.0	-65.79	270.54	-3.39	-69.18
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011824	0	28	-1.0	-48.94	267.32	-5.26	-54.20
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011824	1	29	0.0	-45.79	270.46	-4.93	-50.72
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011825	0	28	-1.0	-52.34	260.32	-8.76	-61.10
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011826	0	28	-1.0	-52.34	260.32	-8.76	-61.10
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[NH2+]C2)=N1	REAL250005011827	0	32	0.0	-60.83	279.09	-3.45	-64.28
CN1N=NC(S(=O)(=O)[N-]C(=O)CO[C@@H]2CC[NH2+]C2)=N1	REAL250005011828	0	33	0.0	-70.01	296.69	-3.68	-73.69
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])OC=C2)=N1	REAL250005011829	0	29	0.0	-57.32	276.48	-5.12	-62.44
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=C(CN)OC=C2)=N1	REAL250005011829	1	28	-1.0	-54.44	273.02	-5.52	-59.96
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250005011830	0	35	0.0	-62.73	299.94	-2.86	-65.59
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011831	0	29	-1.0	-47.13	277.91	-3.16	-50.29
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250005011832	0	32	-1.0	-48.22	291.57	-6.23	-54.45
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011833	0	35	0.0	-48.12	289.36	-2.63	-50.75
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C1	REAL250005011834	0	35	0.0	-62.82	299.98	-2.86	-65.68
CN1N=NC(S(=O)(=O)[N-]C(=O)CSCC[NH3+])=N1	REAL250005011835	0	29	0.0	-75.83	282.66	-4.86	-80.69
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C2CC2)=N1	REAL250005011836	0	32	0.0	-45.30	281.04	-3.62	-48.92
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C2CC2)=N1	REAL250005011837	0	32	0.0	-46.19	285.22	-3.83	-50.02
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2C[C@H](F)C[NH2+]2)=N1	REAL250005011838	0	32	0.0	-45.74	287.06	-3.16	-48.90
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C[NH2+]1	REAL250005011839	0	35	0.0	-48.26	293.92	-2.77	-51.03
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=C(C[NH3+])C=CO2)=N1	REAL250005011840	0	29	0.0	-55.03	274.82	-5.18	-60.21
CC1CCC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)[NH2+]C1	REAL250005011841	0	35	0.0	-49.53	293.01	-2.85	-52.38
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011842	0	33	-1.0	-47.59	284.65	-4.54	-52.13
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011842	1	34	0.0	-47.86	285.85	-4.26	-52.12
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(CF)CC[NH2+]C2)=N1	REAL250005011843	0	32	0.0	-49.48	284.29	-3.63	-53.11
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)[NH2+]C1	REAL250005011844	0	35	0.0	-49.12	292.99	-2.85	-51.97
CN1N=NC(S(=O)(=O)[N-]C(=O)CCOCC[NH3+])=N1	REAL250005011845	0	32	0.0	-68.61	292.89	-6.04	-74.65
CN1N=NC(S(=O)(=O)[N-]C(=O)C2[NH2+]CCC23CC3)=N1	REAL250005011846	0	33	0.0	-46.96	289.10	-2.61	-49.57
CN1N=NC(S(=O)(=O)[N-]C(=O)CN2C=C(N)C=N2)=N1	REAL250005011847	0	28	-1.0	-54.75	274.56	-5.29	-60.04
CN1N=NC(S(=O)(=O)[N-]C(=O)CO[C@H]2CC[NH2+]C2)=N1	REAL250005011848	0	33	0.0	-70.36	296.62	-3.65	-74.01
CN1N=NC(S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+])=N1	REAL250005011849	0	32	0.0	-67.36	288.57	-4.23	-71.59
CN1N=NC(S(=O)(=O)[N-]C(=O)CC[C@H]2C[C@@H]([NH3+])C2)=N1	REAL250005011850	0	35	0.0	-74.48	307.42	-3.46	-77.94
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC(C[NH3+])C2)=N1	REAL250005011851	0	32	0.0	-72.45	285.27	-4.31	-76.76
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCC2)=N1	REAL250005011852	0	32	0.0	-53.97	280.46	-4.49	-58.46
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011853	0	30	-1.0	-45.38	286.09	-5.59	-50.97
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)[NH2+]1	REAL250005011854	0	35	0.0	-41.72	300.21	-2.48	-44.20
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011855	0	34	0.0	-65.25	296.05	-3.89	-69.14
CN1N=NC(S(=O)(=O)[N-]C(=O)CCC2([NH3+])CC2)=N1	REAL250005011856	0	32	0.0	-66.08	286.54	-3.99	-70.07
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011857	0	31	0.0	-55.99	281.56	-3.51	-59.50
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H]([NH3+])C2)=N1	REAL250005011858	0	35	0.0	-71.02	299.83	-3.79	-74.81
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011859	0	31	-1.0	-51.99	283.54	-6.60	-58.59
CC(C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1)C1CC[NH2+]C1	REAL250005011860	0	35	0.0	-68.44	298.87	-2.92	-71.36
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC(C)(C)C[NH2+]2)=N1	REAL250005011861	0	35	0.0	-45.12	301.62	-2.91	-48.03
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC(C)(C)C[NH2+]2)=N1	REAL250005011862	0	35	0.0	-44.38	301.62	-2.91	-47.29
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CCCO2)=N1	REAL250005011863	0	33	0.0	-51.53	288.63	-5.61	-57.14
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(N)CC=CC2)=N1	REAL250005011864	0	29	-1.0	-47.93	268.66	-4.70	-52.63
CN1N=NC(S(=O)(=O)[N-]C(=O)C2([NH3+])CC=CC2)=N1	REAL250005011864	1	30	0.0	-51.50	272.09	-4.44	-55.94
CN1N=NC(S(=O)(=O)[N-]C(=O)C(F)CC[NH3+])=N1	REAL250005011865	0	28	0.0	-68.38	266.11	-5.40	-73.78
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011866	0	37	0.0	-60.39	308.81	-3.08	-63.47
CN1N=NC(S(=O)(=O)[N-]C(=O)C(N)C2CCCC2)=N1	REAL250005011867	0	34	-1.0	-50.73	292.47	-3.79	-54.52
CN1N=NC(S(=O)(=O)[N-]C(=O)C([NH3+])C2CCCC2)=N1	REAL250005011867	1	35	0.0	-50.63	300.24	-3.46	-54.09
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)=N1	REAL250005011868	0	28	-1.0	-58.68	272.60	-5.46	-64.14
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@]2(C)CC[C@@H]([NH3+])C2)=N1	REAL250005011869	0	35	0.0	-70.29	300.12	-3.92	-74.21
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011870	0	34	-1.0	-47.35	310.54	-5.73	-53.08
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011870	1	35	0.0	-50.96	311.68	-5.42	-56.38
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC(C)(C)C[NH2+]2)=N1	REAL250005011871	0	35	0.0	-44.40	301.64	-2.94	-47.34
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CO[C@H](C[NH3+])C2)=N1	REAL250005011872	0	33	0.0	-69.97	292.43	-6.05	-76.02
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011873	0	32	0.0	-55.71	294.36	-2.95	-58.66
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCC[NH2+]C2)=N1	REAL250005011874	0	35	0.0	-68.58	296.87	-2.72	-71.30
CN1N=NC(S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C)=N1	REAL250005011875	0	36	-1.0	-50.78	303.51	-3.73	-54.51
CN1N=NC(S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C)=N1	REAL250005011875	1	37	0.0	-46.38	305.30	-3.47	-49.85
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]([NH3+])C2)=N1	REAL250005011876	0	35	0.0	-71.04	299.83	-3.79	-74.83
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011877	0	34	-1.0	-50.03	303.18	-2.58	-52.61
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=CC=N2)=N1	REAL250005011878	0	31	0.0	-85.92	293.08	-5.06	-90.98
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011879	0	25	-1.0	-50.18	247.82	-5.13	-55.31
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=NOC(CN)=C2)=N1	REAL250005011880	0	27	-1.0	-53.67	271.11	-6.23	-59.90
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=NOC(C[NH3+])=C2)=N1	REAL250005011880	1	28	0.0	-85.27	274.57	-5.83	-91.10
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@H]2C[NH3+])=N1	REAL250005011881	0	32	0.0	-64.01	282.33	-4.49	-68.50
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011882	0	31	-1.0	-45.13	292.37	-4.43	-49.56
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@]23C[C@H]2[C@H]([NH3+])C3)=N1	REAL250005011883	0	30	0.0	-69.48	276.78	-4.32	-73.80
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011884	0	25	-1.0	-51.54	247.13	-5.12	-56.66
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CCCNC2)=N1	REAL250005011885	0	32	-1.0	-46.46	292.02	-4.83	-51.29
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C#N)CCC[NH2+]C2)=N1	REAL250005011885	1	33	0.0	-59.08	295.00	-3.55	-62.63
CN1N=NC(S(=O)(=O)[N-]C(=O)CCCON)=N1	REAL250005011886	0	28	-1.0	-50.20	269.37	-5.40	-55.60
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011887	0	37	0.0	-46.56	312.39	-3.29	-49.85
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250005011888	0	33	0.0	-49.57	285.57	-4.08	-53.65
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)O1	REAL250005011888	1	32	-1.0	-47.66	282.49	-5.42	-53.08
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC(C[NH3+])=NN2)=N1	REAL250005011889	0	29	0.0	-70.87	278.82	-6.94	-77.81
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=NNC(C[NH3+])=C2)=N1	REAL250005011889	1	29	0.0	-87.51	278.73	-6.93	-94.44
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC(CN)=NN2)=N1	REAL250005011889	1	28	-1.0	-47.57	275.36	-7.35	-54.92
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2CCCC[NH2+]2)=N1	REAL250005011890	0	35	0.0	-42.26	297.17	-2.43	-44.69
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011891	0	28	-1.0	-45.66	267.99	-7.52	-53.18
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011892	0	34	0.0	-45.50	287.48	-3.95	-49.45
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011893	0	34	0.0	-45.45	287.89	-3.96	-49.41
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@H]2CCCC[NH2+]2)=N1	REAL250005011894	0	35	0.0	-42.30	297.19	-2.43	-44.73
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CC(C)(C2)C[NH2+]3)=N1	REAL250005011895	0	33	0.0	-48.21	292.73	-3.33	-51.54
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011896	0	37	0.0	-46.54	312.39	-3.29	-49.83
CN1N=NC(S(=O)(=O)[N-]C(=O)C[C@@H]2CCC[NH2+]C2)=N1	REAL250005011897	0	35	0.0	-68.72	296.88	-2.72	-71.44
CN1N=NC(S(=O)(=O)[N-]C(=O)C(C)(C)ON)=N1	REAL250005011898	0	28	-1.0	-51.77	263.29	-4.38	-56.15
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@]2(C)C[NH2+]C3)=N1	REAL250005011899	0	33	0.0	-66.64	289.72	-2.91	-69.55
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CCOC[C@H]2[NH3+])=N1	REAL250005011900	0	33	0.0	-49.36	280.17	-6.02	-55.38
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011901	0	31	0.0	-47.02	273.75	-4.57	-51.59
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011902	0	31	0.0	-46.34	273.74	-4.57	-50.91
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CCC[C@H]2[NH3+])=N1	REAL250005011903	0	32	0.0	-55.66	281.24	-4.49	-60.15
CN1N=NC(S(=O)(=O)[N-]C(=O)C23CC([NH3+])(C2)CO3)=N1	REAL250005011904	0	31	0.0	-77.04	282.87	-6.63	-83.67
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011905	0	31	-1.0	-45.67	299.95	-4.41	-50.08
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H](N)CF)=N1	REAL250005011906	0	24	-1.0	-43.46	240.87	-6.44	-49.90
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011907	0	31	-1.0	-47.41	289.33	-6.49	-53.90
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011908	0	30	-1.0	-49.40	274.56	-5.01	-54.41
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011908	1	31	0.0	-49.62	277.65	-4.68	-54.30
CN1N=NC(S(=O)(=O)[N-]C(=O)CC2(C)CC[NH2+]C2)=N1	REAL250005011909	0	35	0.0	-57.84	295.26	-3.07	-60.91
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011910	0	31	0.0	-69.30	277.73	-4.79	-74.09
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2[C@@H]([NH3+])C2(C)C)=N1	REAL250005011911	0	32	0.0	-49.89	281.46	-3.99	-53.88
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC=C[C@H]([NH3+])C2)=N1	REAL250005011912	0	33	0.0	-59.49	287.15	-4.11	-63.60
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]3C[NH2+]C[C@H]32)=N1	REAL250005011913	0	33	0.0	-69.31	286.46	-3.07	-72.38
CN1N=NC(S(=O)(=O)[N-]C(=O)C2COC(C[NH3+])C2)=N1	REAL250005011914	0	33	0.0	-69.34	292.40	-6.08	-75.42
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=CC[NH2+]CCC2)=N1	REAL250005011915	0	33	0.0	-71.68	285.36	-2.75	-74.43
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C)CC([NH3+])C2)=N1	REAL250005011916	0	32	0.0	-68.70	283.70	-4.50	-73.20
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2CC23CC([NH3+])C3)=N1	REAL250005011917	0	33	0.0	-71.64	293.49	-3.58	-75.22
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=COC3=C2CNC3)=N1	REAL250005011918	0	29	-1.0	-54.10	279.60	-5.35	-59.45
CN1N=NC(S(=O)(=O)[N-]C(=O)C2=COC3=C2C[NH2+]C3)=N1	REAL250005011918	1	30	0.0	-72.61	283.10	-3.85	-76.46
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C2(C)C)=N1	REAL250005011919	0	35	0.0	-58.28	296.02	-3.11	-61.39
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(CC[NH3+])CCC2)=N1	REAL250005011920	0	35	0.0	-64.40	302.07	-3.93	-68.33
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(C[NH3+])CC=CC2)=N1	REAL250005011921	0	33	0.0	-50.22	286.49	-3.11	-53.33
CN1N=NC(S(=O)(=O)[N-]C(=O)C2CC[NH2+]C23CC3)=N1	REAL250005011922	0	33	0.0	-58.84	291.07	-3.03	-61.87
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@](F)(C[NH3+])C2)=N1	REAL250005011923	0	32	0.0	-78.73	290.04	-4.27	-83.00
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2C[C@@](F)(C[NH3+])C2)=N1	REAL250005011924	0	32	0.0	-70.86	291.27	-4.24	-75.10
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@@]23C[C@@H]2[C@H]([NH3+])C3)=N1	REAL250005011925	0	30	0.0	-76.97	275.50	-4.29	-81.26
CN1N=NC(S(=O)(=O)[N-]C(=O)C2C=CC[NH2+]C2)=N1	REAL250005011926	0	30	0.0	-62.01	270.73	-3.60	-65.61
CN1N=NC(S(=O)(=O)[N-]C(=O)C2(N)CC(F)(F)C2)=N1	REAL250005011927	0	28	-1.0	-43.45	272.56	-4.96	-48.41
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011928	0	32	-1.0	-47.45	284.46	-5.93	-53.38
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=NN(C)N=N1	REAL250005011928	1	33	0.0	-43.85	287.66	-4.62	-48.47
CN1N=NC(S(=O)(=O)[N-]C(=O)[C@H]2[NH2+][C@@H]3CC[C@H]2C3)=N1	REAL250005011929	0	33	0.0	-44.51	282.94	-2.96	-47.47
CC1CC(C(=O)[N-]S(=O)(=O)C2=NN(C)N=N2)C[NH2+]1	REAL250005011930	0	32	0.0	-58.84	281.67	-3.54	-62.38
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250005011931	0	44	-1.0	-53.24	344.07	-0.45	-53.69
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005011931	1	45	0.0	-46.95	347.17	-0.13	-47.08
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250005011932	0	44	-1.0	-53.36	344.06	-0.46	-53.82
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005011932	1	45	0.0	-48.85	346.21	0.14	-48.71
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011933	0	45	0.0	-45.02	347.61	0.22	-44.80
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005011934	0	43	0.0	-42.93	333.13	0.79	-42.14
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011935	0	45	0.0	-44.28	347.60	0.22	-44.06
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005011936	0	41	0.0	-51.89	323.18	0.32	-51.57
C=CCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011937	0	42	-1.0	-53.01	339.74	-0.39	-53.40
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011937	1	43	0.0	-48.48	342.83	-0.06	-48.54
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005011938	0	43	0.0	-59.94	328.81	0.39	-59.55
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005011939	0	42	0.0	-71.57	325.67	-0.77	-72.34
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005011940	0	40	0.0	-51.60	320.12	-0.90	-52.50
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005011941	0	42	0.0	-64.08	324.02	-0.87	-64.95
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005011942	0	41	0.0	-83.39	327.81	-0.34	-83.73
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005011943	0	43	0.0	-48.65	334.67	0.10	-48.55
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC([NH2+]C)C1	REAL250005011944	0	43	0.0	-62.93	337.84	0.80	-62.13
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C[NH3+])OC	REAL250005011945	0	43	0.0	-72.61	338.19	-1.44	-74.05
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005011946	0	43	0.0	-62.67	338.78	-0.18	-62.85
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005011947	0	43	0.0	-74.36	338.05	-0.18	-74.54
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005011948	0	43	0.0	-40.98	328.67	-0.16	-41.14
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005011949	0	40	0.0	-60.19	316.89	-0.79	-60.98
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005011950	0	41	0.0	-46.77	318.64	0.43	-46.34
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005011951	0	41	0.0	-51.02	319.77	-1.03	-52.05
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005011952	0	41	0.0	-45.80	317.60	0.58	-45.22
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005011953	0	40	0.0	-44.42	313.36	0.06	-44.36
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005011954	0	43	0.0	-69.14	331.59	0.63	-68.51
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005011955	0	39	0.0	-69.51	312.01	-1.37	-70.88
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005011956	0	43	0.0	-64.73	331.46	0.59	-64.14
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)N	REAL250005011957	0	35	-1.0	-52.66	286.76	-2.51	-55.17
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005011957	1	36	0.0	-48.36	289.69	-2.12	-50.48
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250005011958	0	41	-1.0	-49.42	323.51	-0.73	-50.15
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005011958	1	42	0.0	-47.06	324.63	-0.43	-47.49
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250005011959	0	44	-1.0	-52.63	342.90	-0.19	-52.82
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005011959	1	45	0.0	-48.15	346.20	0.13	-48.02
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005011960	0	42	0.0	-75.26	333.51	-0.58	-75.84
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250005011961	0	39	-1.0	-53.88	320.69	-5.55	-59.43
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC	REAL250005011962	0	38	-1.0	-53.11	305.43	-1.71	-54.82
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC	REAL250005011962	1	39	0.0	-47.31	308.52	-1.38	-48.69
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CON	REAL250005011963	0	33	-1.0	-54.36	279.29	-1.88	-56.24
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C	REAL250005011964	0	36	0.0	-45.69	290.70	-0.84	-46.53
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250005011965	0	44	-1.0	-49.88	338.02	-0.25	-50.13
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250005011966	0	42	-1.0	-55.64	328.38	-0.50	-56.14
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005011966	1	43	0.0	-54.47	332.41	-0.31	-54.78
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005011967	0	45	0.0	-77.21	354.99	0.19	-77.02
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005011968	0	36	-1.0	-51.42	296.40	-1.60	-53.02
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C	REAL250005011969	0	39	0.0	-58.66	312.25	-0.29	-58.95
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005011970	0	41	0.0	-45.06	322.73	0.67	-44.39
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250005011971	0	42	-1.0	-54.95	330.87	-0.17	-55.12
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005011971	1	43	0.0	-51.12	334.48	0.17	-50.95
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005011972	0	39	0.0	-45.72	307.66	-1.34	-47.06
CCCC(C)(N)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011973	0	44	-1.0	-51.40	344.51	-0.27	-51.67
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011973	1	45	0.0	-50.67	345.19	-0.06	-50.73
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005011974	0	40	0.0	-57.70	312.74	-0.16	-57.86
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005011975	0	40	0.0	-69.32	327.92	-4.30	-73.62
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250005011975	1	39	-1.0	-50.24	324.62	-4.71	-54.95
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005011976	0	43	0.0	-44.21	344.04	1.55	-42.66
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005011977	0	43	0.0	-55.27	343.92	1.28	-53.99
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005011978	0	42	0.0	-42.29	329.55	0.51	-41.78
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005011979	0	45	0.0	-55.43	351.10	1.09	-54.34
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005011980	0	40	0.0	-42.25	322.36	0.72	-41.53
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005011981	0	35	-1.0	-52.62	286.47	-2.45	-55.07
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005011981	1	36	0.0	-48.45	289.69	-2.13	-50.58
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005011982	0	43	0.0	-42.82	331.59	0.91	-41.91
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)[NH2+]C	REAL250005011983	0	39	0.0	-44.68	307.57	-0.32	-45.00
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250005011984	0	41	-1.0	-53.03	321.53	-0.76	-53.79
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005011984	1	42	0.0	-47.52	323.72	-0.78	-48.30
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005011985	0	40	0.0	-45.76	313.87	0.00	-45.76
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005011986	0	43	0.0	-42.95	331.57	0.90	-42.05
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005011987	0	35	-1.0	-52.64	286.76	-2.52	-55.16
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005011987	1	36	0.0	-48.48	289.69	-2.13	-50.61
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250005011988	0	41	-1.0	-53.01	321.56	-0.78	-53.79
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005011988	1	42	0.0	-47.53	323.33	-0.79	-48.32
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)CC	REAL250005011989	0	44	-1.0	-49.65	341.57	-0.09	-49.74
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]([NH3+])[C@@H](C)CC	REAL250005011989	1	45	0.0	-47.19	342.65	0.20	-46.99
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005011990	0	41	0.0	-74.46	325.49	0.66	-73.80
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005011991	0	43	0.0	-41.75	333.11	0.93	-40.82
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005011992	0	41	0.0	-67.12	323.66	-0.68	-67.80
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250005011992	1	40	-1.0	-56.12	320.48	-2.03	-58.15
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011993	0	39	0.0	-44.23	312.37	0.00	-44.23
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005011994	0	40	0.0	-69.71	316.82	-0.95	-70.66
CCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011995	0	41	-1.0	-49.72	328.88	-0.92	-50.64
CCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011995	1	42	0.0	-47.24	330.02	-0.62	-47.86
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CSCN1	REAL250005011996	0	37	-1.0	-47.70	311.17	-1.53	-49.23
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005011996	1	38	0.0	-43.32	314.45	-0.14	-43.46
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)CCOC	REAL250005011997	0	42	-1.0	-54.16	339.11	-2.65	-56.81
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CCOC	REAL250005011997	1	43	0.0	-49.45	342.19	-2.32	-51.77
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C	REAL250005011998	0	39	0.0	-44.62	307.58	-0.32	-44.94
CCCCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011999	0	44	-1.0	-49.75	350.38	-0.14	-49.89
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005011999	1	45	0.0	-47.72	351.51	0.16	-47.56
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005012000	0	39	0.0	-64.36	307.91	-1.48	-65.84
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005012001	0	43	0.0	-58.78	332.12	0.34	-58.44
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005012002	0	39	0.0	-45.76	307.65	-1.35	-47.11
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005012003	0	39	0.0	-45.73	307.66	-1.35	-47.08
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005012004	0	45	0.0	-43.42	340.26	0.07	-43.35
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005012005	0	39	-1.0	-51.67	312.29	-1.12	-52.79
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005012005	1	40	0.0	-54.19	314.24	-0.84	-55.03
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1COCCN1	REAL250005012006	0	40	-1.0	-51.72	320.46	-2.83	-54.55
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005012007	0	43	0.0	-50.25	331.60	0.80	-49.45
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250005012008	0	40	-1.0	-51.76	320.44	-2.85	-54.61
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005012009	0	40	0.0	-65.79	324.30	-1.82	-67.61
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005012010	0	45	0.0	-66.15	346.11	-0.40	-66.55
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005012011	0	42	0.0	-68.38	329.98	-0.64	-69.02
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005012012	0	42	0.0	-43.00	322.86	-0.78	-43.78
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005012013	0	40	0.0	-59.79	319.51	-0.12	-59.91
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](N)CC	REAL250005012014	0	38	-1.0	-52.99	305.44	-1.72	-54.71
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC	REAL250005012014	1	39	0.0	-47.26	308.51	-1.39	-48.65
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005012015	0	43	0.0	-43.73	333.41	0.40	-43.33
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)COC	REAL250005012016	0	39	-1.0	-50.74	319.84	-3.39	-54.13
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005012017	0	45	0.0	-72.19	336.95	-0.24	-72.43
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005012018	0	40	0.0	-57.99	315.26	-0.44	-58.43
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250005012019	0	40	0.0	-66.50	322.94	-2.07	-68.57
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012020	0	38	0.0	-46.22	318.12	0.49	-45.73
C#CCNCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012020	1	37	-1.0	-53.23	315.14	-0.87	-54.10
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005012021	0	45	0.0	-43.64	351.66	1.44	-42.20
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CCC1	REAL250005012022	0	43	0.0	-51.28	330.12	0.89	-50.39
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012023	0	42	0.0	-43.02	329.25	0.52	-42.50
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012024	0	45	0.0	-42.64	350.76	1.27	-41.37
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005012025	0	43	0.0	-41.05	339.24	1.23	-39.82
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005012026	0	43	0.0	-67.95	333.02	0.63	-67.32
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005012027	0	41	0.0	-67.09	323.64	-0.68	-67.77
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250005012027	1	40	-1.0	-56.09	320.48	-2.04	-58.13
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005012028	0	43	0.0	-45.72	331.25	-0.29	-46.01
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250005012029	0	42	-1.0	-53.05	338.48	-0.21	-53.26
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005012029	1	43	0.0	-46.96	339.96	0.17	-46.79
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005012030	0	41	0.0	-67.88	323.66	-0.67	-68.55
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250005012030	1	40	-1.0	-56.10	320.46	-2.03	-58.13
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250005012031	0	42	-1.0	-50.42	333.68	-0.40	-50.82
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005012031	1	43	0.0	-48.55	336.41	-0.04	-48.59
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)C[NH2+]C	REAL250005012032	0	42	0.0	-59.47	329.65	0.40	-59.07
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(CC)[NH2+]C	REAL250005012033	0	42	0.0	-43.55	324.81	0.43	-43.12
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005012034	0	40	0.0	-67.65	316.25	-1.00	-68.65
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005012035	0	42	0.0	-65.50	324.19	-0.86	-66.36
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC[NH2+]C	REAL250005012036	0	45	0.0	-70.04	355.25	1.30	-68.74
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250005012037	0	37	-1.0	-50.90	312.08	-1.49	-52.39
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005012037	1	38	0.0	-42.30	314.67	-0.09	-42.39
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005012038	0	43	0.0	-46.84	328.51	0.68	-46.16
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250005012039	0	39	-1.0	-54.64	320.69	-5.56	-60.20
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005012040	0	41	0.0	-41.01	319.76	-2.77	-43.78
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])COC	REAL250005012041	0	43	0.0	-43.10	340.56	-2.21	-45.31
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005012042	0	39	-1.0	-53.77	312.88	-0.78	-54.55
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005012042	1	40	0.0	-47.13	319.22	-0.50	-47.63
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005012043	0	42	0.0	-71.13	329.16	-0.87	-72.00
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)[NH2+]C	REAL250005012044	0	39	0.0	-44.62	307.58	-0.32	-44.94
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH2+]C)CC1	REAL250005012045	0	40	0.0	-52.54	318.30	0.62	-51.92
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012046	0	44	-1.0	-49.76	350.38	-0.14	-49.90
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012046	1	45	0.0	-47.73	351.51	0.16	-47.57
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250005012047	0	42	-1.0	-50.58	335.79	-0.66	-51.24
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005012048	0	43	0.0	-70.42	333.25	-0.37	-70.79
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005012049	0	38	0.0	-69.70	307.70	-0.24	-69.94
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005012050	0	41	0.0	-69.19	322.91	0.66	-68.53
C=CCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012051	0	39	-1.0	-52.69	319.69	-1.20	-53.89
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012051	1	40	0.0	-44.97	322.83	-0.87	-45.84
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005012052	0	39	-1.0	-55.60	312.67	-4.70	-60.30
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005012053	0	39	-1.0	-55.60	312.67	-4.70	-60.30
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005012054	0	43	0.0	-63.99	331.46	0.61	-63.38
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005012055	0	40	0.0	-78.23	335.04	-0.80	-79.03
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005012056	0	43	0.0	-43.04	333.41	0.41	-42.63
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005012057	0	43	0.0	-43.81	333.91	0.39	-43.42
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250005012058	0	44	-1.0	-54.53	335.59	-0.62	-55.15
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005012058	1	45	0.0	-51.58	338.19	-0.20	-51.78
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005012059	0	43	0.0	-71.13	345.26	-1.98	-73.11
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005012060	0	43	0.0	-70.55	340.94	-0.16	-70.71
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005012061	0	43	0.0	-72.65	337.61	-0.26	-72.91
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005012062	0	43	0.0	-55.19	332.83	-0.44	-55.63
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC([NH3+])CC	REAL250005012063	0	45	0.0	-66.89	348.43	0.18	-66.71
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005012064	0	43	0.0	-67.27	338.90	0.07	-67.20
CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012065	0	42	0.0	-56.30	333.93	0.55	-55.75
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)OC	REAL250005012066	0	42	-1.0	-55.87	335.90	-2.54	-58.41
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250005012067	0	40	-1.0	-52.11	321.04	-0.64	-52.75
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005012067	1	41	0.0	-53.43	324.47	-0.38	-53.81
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005012068	0	39	0.0	-70.43	318.48	-1.33	-71.76
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012069	0	43	0.0	-55.69	346.73	1.11	-54.58
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250005012070	0	36	-1.0	-56.01	299.49	-1.18	-57.19
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005012071	0	43	0.0	-60.65	332.60	-0.45	-61.10
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005012072	0	41	0.0	-70.81	329.12	-0.24	-71.05
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250005012073	0	36	-1.0	-54.48	300.20	-1.18	-55.66
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)CCCON	REAL250005012074	0	39	-1.0	-54.36	321.74	-1.33	-55.69
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)COC	REAL250005012075	0	39	-1.0	-48.74	320.36	-3.46	-52.20
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005012076	0	45	0.0	-42.61	339.86	0.07	-42.54
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005012077	0	45	0.0	-43.95	342.76	-0.03	-43.98
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250005012078	0	39	-1.0	-56.40	315.66	-0.43	-56.83
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC	REAL250005012079	0	42	0.0	-44.86	326.10	-0.54	-45.40
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC	REAL250005012080	0	42	0.0	-44.12	326.10	-0.55	-44.67
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005012081	0	43	0.0	-54.26	333.77	-0.41	-54.67
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005012082	0	35	-1.0	-46.21	293.24	-2.38	-48.59
CCOCC(N)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012083	0	42	-1.0	-50.93	341.69	-2.43	-53.36
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012084	0	41	-1.0	-53.06	326.92	-0.95	-54.01
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC(C)(C)OCC	REAL250005012084	1	42	0.0	-47.71	330.01	-0.62	-48.33
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250005012085	0	42	0.0	-72.62	334.35	-0.80	-73.42
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005012086	0	43	0.0	-49.98	333.83	0.07	-49.91
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005012087	0	37	0.0	-66.46	300.85	-1.42	-67.88
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005012088	0	43	0.0	-70.54	335.43	-0.46	-71.00
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005012089	0	41	0.0	-80.13	327.86	-0.22	-80.35
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005012090	0	41	0.0	-61.33	323.09	0.47	-60.86
CCOC(C)(C)CS(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005012091	0	43	0.0	-60.93	334.05	0.54	-60.39
[NH3+]CCCC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012092	0	39	0.0	-65.11	318.47	0.66	-64.45
CC(N)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012093	0	35	-1.0	-44.39	293.22	-0.48	-44.87
CC([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012093	1	36	0.0	-44.54	296.15	-0.09	-44.63
CC[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012094	0	38	-1.0	-48.07	311.91	0.32	-47.75
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012094	1	39	0.0	-43.29	314.99	0.65	-42.64
NOCC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012095	0	33	-1.0	-49.24	285.75	0.15	-49.09
C[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012096	0	36	0.0	-41.82	297.16	1.18	-40.64
NC1(C(=O)[N-]S(=O)(=O)CC2CCCCC2(F)F)CC1	REAL250005012097	0	36	-1.0	-46.40	302.86	0.44	-45.96
C[NH2+]CCC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012098	0	39	0.0	-54.30	318.71	1.74	-52.56
CC([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012099	0	39	0.0	-42.02	314.13	0.69	-41.33
C[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012100	0	35	-1.0	-47.67	293.22	-0.48	-48.15
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012100	1	36	0.0	-44.72	296.53	-0.16	-44.88
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012101	0	39	0.0	-40.77	314.06	1.71	-39.06
C[C@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012102	0	35	-1.0	-47.38	292.92	-0.42	-47.80
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012102	1	36	0.0	-44.80	296.53	-0.16	-44.96
CC[NH2+]CC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012103	0	39	0.0	-40.25	318.84	2.04	-38.21
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012104	0	39	0.0	-40.75	314.04	1.72	-39.03
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012105	0	39	0.0	-60.07	314.36	0.55	-59.52
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012106	0	39	0.0	-42.01	314.13	0.69	-41.32
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012107	0	39	0.0	-42.00	314.13	0.69	-41.31
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012108	0	38	-1.0	-44.68	313.85	0.34	-44.34
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012108	1	39	0.0	-43.21	315.00	0.65	-42.56
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012109	0	39	0.0	-40.72	314.07	1.71	-39.01
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCCC1(F)F	REAL250005012110	0	37	0.0	-61.79	307.33	0.62	-61.17
[NH3+]CCCC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012111	0	35	0.0	-65.60	311.89	-0.07	-65.67
CC(N)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012112	0	31	-1.0	-44.29	286.65	-1.21	-45.50
CC([NH3+])C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012112	1	32	0.0	-45.85	289.96	-0.89	-46.74
CC[C@H](N)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012113	0	34	-1.0	-44.55	307.28	-0.38	-44.93
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012113	1	35	0.0	-44.30	308.41	-0.08	-44.38
NOCC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012114	0	29	-1.0	-49.50	279.18	-0.58	-50.08
C[NH2+]CC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012115	0	32	0.0	-42.93	290.58	0.46	-42.47
NC1(C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F)CC1	REAL250005012116	0	32	-1.0	-48.15	295.89	-0.28	-48.43
C[NH2+]CCC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012117	0	35	0.0	-55.06	312.14	1.01	-54.05
CC([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012118	0	35	0.0	-42.60	307.55	-0.04	-42.64
C[C@@H](N)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012119	0	31	-1.0	-44.32	286.65	-1.21	-45.53
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012119	1	32	0.0	-45.81	289.96	-0.89	-46.70
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012120	0	35	0.0	-41.83	307.46	0.99	-40.84
C[C@H](N)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012121	0	31	-1.0	-47.50	286.36	-1.14	-48.64
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012121	1	32	0.0	-45.86	289.96	-0.89	-46.75
CC[NH2+]CC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012122	0	35	0.0	-41.43	312.26	1.31	-40.12
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012123	0	35	0.0	-41.81	307.47	0.98	-40.83
CC(C[NH3+])C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012124	0	35	0.0	-60.79	307.79	-0.18	-60.97
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012125	0	35	0.0	-42.58	307.55	-0.04	-42.62
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012126	0	35	0.0	-42.67	307.55	-0.04	-42.71
CC[C@@H](N)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012127	0	34	-1.0	-47.98	305.32	-0.41	-48.39
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012127	1	35	0.0	-44.29	308.41	-0.08	-44.37
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012128	0	35	0.0	-41.81	307.47	0.98	-40.83
C[C@H](ON)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012129	0	32	-1.0	-49.52	300.08	0.12	-49.40
C[C@@H](ON)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012130	0	32	-1.0	-50.95	299.39	0.13	-50.82
N[C@@H](CF)C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012131	0	31	-1.0	-43.68	292.59	-1.07	-44.75
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)CCCCC(F)(F)F	REAL250005012132	0	33	0.0	-62.63	300.74	-0.11	-62.74
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=C3CCCCN3N=C2)CC1	REAL250005012133	0	38	0.0	-52.53	319.58	-1.19	-53.72
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012134	0	38	0.0	-60.99	316.46	-1.03	-62.02
O=C([N-]S(=O)(=O)C1=C2CCCCN2N=C1)C1CCC[NH2+]1	REAL250005012135	0	38	0.0	-46.06	312.24	-0.26	-46.32
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012136	0	37	0.0	-69.84	311.59	-1.68	-71.52
CC(N)C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012137	0	33	-1.0	-47.73	286.31	-2.82	-50.55
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012137	1	34	0.0	-50.01	289.65	-2.50	-52.51
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012138	0	36	-1.0	-51.08	305.02	-2.02	-53.10
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012138	1	37	0.0	-49.35	308.08	-1.68	-51.03
NOCC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012139	0	31	-1.0	-52.02	278.88	-2.06	-54.08
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012140	0	34	0.0	-47.41	290.28	-1.14	-48.55
NC1(C(=O)[N-]S(=O)(=O)C2=C3CCCCN3N=C2)CC1	REAL250005012141	0	34	-1.0	-49.46	295.95	-1.89	-51.35
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012142	0	37	0.0	-59.66	311.83	-0.59	-60.25
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012143	0	37	0.0	-46.73	307.24	-1.61	-48.34
O=C([N-]S(=O)(=O)C1=C2CCCCN2N=C1)C1CC[NH2+]C1	REAL250005012144	0	38	0.0	-61.53	312.82	-0.40	-61.93
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012145	0	38	0.0	-43.94	321.94	0.42	-43.52
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012146	0	33	-1.0	-51.00	286.31	-2.82	-53.82
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012146	1	34	0.0	-50.06	289.23	-2.43	-52.49
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012147	0	37	0.0	-46.30	307.12	-0.63	-46.93
O=C([N-]S(=O)(=O)C1=C2CCCCN2N=C1)[C@@H]1CCC[NH2+]1	REAL250005012148	0	38	0.0	-47.28	313.43	-0.32	-47.60
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012149	0	33	-1.0	-50.47	286.01	-2.76	-53.23
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012149	1	34	0.0	-50.79	289.66	-2.50	-53.29
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012150	0	37	0.0	-45.96	311.96	-0.29	-46.25
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=C3CCCCN3N=C2)C1	REAL250005012151	0	38	0.0	-70.67	316.38	-1.26	-71.93
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012152	0	37	0.0	-46.26	307.16	-0.64	-46.90
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012153	0	37	0.0	-65.64	307.48	-1.78	-67.42
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012154	0	37	0.0	-48.04	307.21	-1.61	-49.65
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012155	0	37	0.0	-46.78	307.22	-1.61	-48.39
NC1(C(=O)[N-]S(=O)(=O)C2=C3CCCCN3N=C2)CCC1	REAL250005012156	0	37	-1.0	-52.56	310.39	-1.38	-53.94
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=C3CCCCN3N=C2)CCC1	REAL250005012156	1	38	0.0	-54.87	313.79	-1.14	-56.01
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012157	0	36	-1.0	-51.29	304.99	-2.02	-53.31
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012157	1	37	0.0	-48.28	308.07	-1.69	-49.97
CC1(C(=O)[N-]S(=O)(=O)C2=C3CCCCN3N=C2)C[NH2+]C1	REAL250005012158	0	38	0.0	-57.89	314.81	-0.74	-58.63
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012159	0	36	0.0	-47.96	317.71	0.21	-47.75
C#CCNCC(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012159	1	35	-1.0	-51.31	314.73	-1.17	-52.48
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=C3CCCCN3N=C2)C1	REAL250005012160	0	38	0.0	-67.72	315.81	-1.29	-69.01
NC(C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1)C1CC1	REAL250005012161	0	37	-1.0	-48.92	317.82	-1.28	-50.20
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1)C1CC1	REAL250005012161	1	38	0.0	-52.81	315.98	-0.95	-53.76
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012162	0	37	0.0	-46.15	307.13	-0.63	-46.78
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=C3CCCCN3N=C2)CC1	REAL250005012163	0	38	0.0	-52.96	315.85	0.22	-52.74
O=C([N-]S(=O)(=O)C1=C2CCCCN2N=C1)C1=CC[NH2+]C1	REAL250005012164	0	36	0.0	-69.35	307.29	-0.57	-69.92
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012165	0	37	-1.0	-47.87	320.29	-1.47	-49.34
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012165	1	38	0.0	-48.20	321.34	-1.15	-49.35
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012166	0	34	-1.0	-53.43	299.06	-1.35	-54.78
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012167	0	34	-1.0	-52.09	299.75	-1.36	-53.45
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012168	0	33	-1.0	-44.63	292.80	-2.68	-47.31
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=C2CCCCN2N=C1	REAL250005012169	0	35	0.0	-67.32	300.42	-1.72	-69.04
C=C(C)COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)N)=C1	REAL250005012170	0	37	-1.0	-52.28	323.98	-0.47	-52.75
C=C(C)COC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=C1	REAL250005012170	1	38	0.0	-49.37	327.57	-0.21	-49.58
C=C(C)COC1=CC=CC(S(=O)(=O)[N-]C(=O)C[NH2+]C)=C1	REAL250005012171	0	38	0.0	-46.09	328.19	1.15	-44.94
C=C(C)COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=C1	REAL250005012172	0	37	-1.0	-52.30	323.63	-0.48	-52.78
C=C(C)COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=C1	REAL250005012172	1	38	0.0	-48.88	327.23	-0.22	-49.10
C=C(C)COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=C1	REAL250005012173	0	37	-1.0	-52.09	323.62	-0.49	-52.58
C=C(C)COC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=C1	REAL250005012173	1	38	0.0	-49.32	327.57	-0.21	-49.53
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005012174	0	37	0.0	-45.34	312.91	-1.60	-46.94
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005012175	0	35	0.0	-51.14	302.98	-2.14	-53.28
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012176	0	36	-1.0	-53.91	319.55	-2.84	-56.75
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012176	1	37	0.0	-49.99	322.64	-2.51	-52.50
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005012177	0	37	0.0	-60.86	308.53	-1.98	-62.84
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005012178	0	36	0.0	-73.08	305.49	-3.18	-76.26
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005012179	0	34	0.0	-53.56	299.91	-3.32	-56.88
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005012180	0	36	0.0	-65.67	303.84	-3.30	-68.97
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005012181	0	35	0.0	-83.32	307.61	-2.79	-86.11
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005012182	0	37	0.0	-50.23	314.56	-2.31	-52.54
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2OC)C1	REAL250005012183	0	37	0.0	-65.46	318.09	-1.58	-67.04
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005012184	0	37	0.0	-65.90	318.99	-2.54	-68.44
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005012185	0	37	0.0	-75.81	317.83	-2.61	-78.42
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005012186	0	37	0.0	-43.92	308.42	-2.57	-46.49
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005012187	0	34	0.0	-62.65	296.68	-3.18	-65.83
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005012188	0	35	0.0	-48.83	298.47	-1.94	-50.77
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005012189	0	35	0.0	-45.80	295.34	-1.85	-47.65
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005012190	0	34	0.0	-46.09	292.46	-2.39	-48.48
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005012191	0	37	0.0	-70.39	311.37	-1.81	-72.20
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005012192	0	33	0.0	-71.00	291.82	-3.83	-74.83
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005012193	0	37	0.0	-64.33	311.26	-1.82	-66.15
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)N	REAL250005012194	0	29	-1.0	-53.55	266.57	-4.98	-58.53
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005012194	1	30	0.0	-50.47	269.88	-4.65	-55.12
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250005012195	0	35	-1.0	-51.41	302.45	-3.53	-54.94
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005012195	1	36	0.0	-49.06	304.45	-2.91	-51.97
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005012196	0	36	0.0	-76.51	313.31	-3.04	-79.55
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012197	0	32	-1.0	-50.70	287.18	-4.14	-54.84
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012197	1	33	0.0	-48.82	288.33	-3.83	-52.65
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CON	REAL250005012198	0	27	-1.0	-55.14	259.10	-4.22	-59.36
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012199	0	30	0.0	-47.39	270.50	-3.29	-50.68
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250005012200	0	36	-1.0	-52.86	308.28	-2.95	-55.81
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005012200	1	37	0.0	-53.37	312.17	-2.73	-56.10
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005012201	0	30	-1.0	-52.02	276.19	-4.03	-56.05
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012202	0	33	0.0	-60.15	292.06	-2.74	-62.89
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005012203	0	35	0.0	-43.40	302.09	-1.67	-45.07
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250005012204	0	36	-1.0	-55.20	311.99	-2.61	-57.81
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005012204	1	37	0.0	-50.13	314.30	-2.27	-52.40
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005012205	0	33	0.0	-48.07	287.47	-3.77	-51.84
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005012206	0	34	0.0	-62.51	293.49	-2.61	-65.12
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005012207	0	37	0.0	-45.73	323.86	-0.89	-46.62
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005012208	0	37	0.0	-56.68	323.73	-1.18	-57.86
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005012209	0	36	0.0	-43.86	309.35	-1.94	-45.80
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005012210	0	34	0.0	-43.85	302.15	-1.71	-45.56
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005012211	0	29	-1.0	-53.55	266.57	-4.98	-58.53
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005012211	1	30	0.0	-50.67	269.85	-4.63	-55.30
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005012212	0	37	0.0	-44.74	311.34	-1.55	-46.29
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012213	0	33	0.0	-46.40	287.36	-2.76	-49.16
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250005012214	0	35	-1.0	-51.42	302.45	-3.53	-54.95
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005012214	1	36	0.0	-49.75	303.51	-3.21	-52.96
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005012215	0	34	0.0	-47.01	293.64	-2.45	-49.46
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005012216	0	37	0.0	-44.68	311.36	-1.56	-46.24
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005012217	0	29	-1.0	-53.30	266.25	-4.90	-58.20
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005012217	1	30	0.0	-50.45	269.88	-4.65	-55.10
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250005012218	0	35	-1.0	-50.56	303.29	-3.19	-53.75
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005012218	1	36	0.0	-49.58	303.13	-3.24	-52.82
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005012219	0	35	0.0	-74.85	305.11	-1.77	-76.62
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005012220	0	37	0.0	-44.82	312.65	-1.54	-46.36
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012221	0	33	0.0	-45.87	292.19	-2.44	-48.31
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005012222	0	34	0.0	-70.74	296.61	-3.39	-74.13
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012223	0	35	-1.0	-50.85	308.70	-3.37	-54.22
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012223	1	36	0.0	-49.41	309.83	-3.07	-52.48
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012224	0	33	0.0	-46.35	287.39	-2.78	-49.13
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005012225	0	33	0.0	-66.10	287.71	-3.94	-70.04
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005012226	0	37	0.0	-57.94	311.55	-2.09	-60.03
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005012227	0	33	0.0	-47.58	287.44	-3.74	-51.32
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005012228	0	33	0.0	-48.06	287.44	-3.74	-51.80
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005012229	0	33	-1.0	-52.22	292.08	-3.57	-55.79
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005012229	1	34	0.0	-52.55	293.99	-3.24	-55.79
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005012230	0	37	0.0	-48.32	311.82	-1.82	-50.14
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005012231	0	34	0.0	-67.18	304.12	-4.15	-71.33
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005012232	0	36	0.0	-69.07	309.79	-3.10	-72.17
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005012233	0	36	0.0	-64.13	302.38	-3.45	-67.58
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012234	0	32	-1.0	-53.95	285.25	-4.16	-58.11
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012234	1	33	0.0	-49.03	288.31	-3.82	-52.85
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005012235	0	37	0.0	-46.02	313.20	-2.00	-48.02
COCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012236	0	33	-1.0	-49.83	300.17	-5.91	-55.74
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005012237	0	34	0.0	-59.17	295.05	-2.87	-62.04
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C[NH3+])OC	REAL250005012238	0	34	0.0	-66.01	302.72	-4.39	-70.40
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012239	0	32	0.0	-47.67	297.94	-1.94	-49.61
C#CCNCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012239	1	31	-1.0	-54.08	294.95	-3.32	-57.40
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2OC)CCC1	REAL250005012240	0	37	0.0	-50.27	309.96	-1.58	-51.85
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012241	0	36	0.0	-44.52	309.07	-1.95	-46.47
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005012242	0	37	0.0	-42.62	320.80	-1.21	-43.83
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005012243	0	37	0.0	-69.42	312.80	-1.77	-71.19
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005012244	0	37	0.0	-49.12	312.26	-2.64	-51.76
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250005012245	0	36	-1.0	-50.85	319.30	-2.62	-53.47
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005012245	1	37	0.0	-48.11	321.42	-2.33	-50.44
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250005012246	0	36	-1.0	-51.11	313.47	-2.85	-53.96
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005012246	1	37	0.0	-49.89	316.21	-2.50	-52.39
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012247	0	36	0.0	-61.02	309.45	-2.06	-63.08
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012248	0	36	0.0	-45.91	306.24	-2.06	-47.97
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005012249	0	34	0.0	-69.83	296.01	-3.42	-73.25
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005012250	0	36	0.0	-67.28	304.00	-3.32	-70.60
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005012251	0	37	0.0	-48.09	308.27	-1.74	-49.83
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005012252	0	33	-1.0	-51.40	294.28	-3.18	-54.58
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005012252	1	34	0.0	-52.00	295.86	-3.10	-55.10
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005012253	0	36	0.0	-72.79	308.99	-3.32	-76.11
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012254	0	33	0.0	-46.35	287.39	-2.78	-49.13
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2OC)CC1	REAL250005012255	0	34	0.0	-51.28	298.10	-1.84	-53.12
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250005012256	0	36	-1.0	-50.89	310.06	-2.49	-53.38
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005012257	0	37	0.0	-72.15	313.00	-2.81	-74.96
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005012258	0	32	0.0	-69.32	287.52	-2.71	-72.03
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005012259	0	35	0.0	-68.22	302.72	-1.79	-70.01
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012260	0	33	-1.0	-50.41	300.48	-3.62	-54.03
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012260	1	34	0.0	-46.50	302.65	-3.31	-49.81
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005012261	0	33	-1.0	-54.88	296.28	-7.27	-62.15
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005012262	0	33	-1.0	-54.88	296.28	-7.27	-62.15
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005012263	0	37	0.0	-64.32	311.25	-1.82	-66.14
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005012264	0	37	0.0	-46.24	317.37	-2.20	-48.44
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005012265	0	37	0.0	-45.78	317.37	-2.20	-47.98
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005012266	0	37	0.0	-70.79	320.75	-2.63	-73.42
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005012267	0	37	0.0	-78.99	317.85	-2.66	-81.65
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005012268	0	37	0.0	-58.39	312.05	-2.81	-61.20
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005012269	0	37	0.0	-68.02	318.70	-2.36	-70.38
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012270	0	36	0.0	-57.75	313.74	-1.89	-59.64
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250005012271	0	34	-1.0	-52.43	300.54	-3.05	-55.48
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005012271	1	35	0.0	-51.63	304.13	-2.81	-54.44
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005012272	0	33	0.0	-70.98	298.29	-3.79	-74.77
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012273	0	37	0.0	-57.35	326.54	-1.33	-58.68
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250005012274	0	30	-1.0	-54.86	279.98	-3.51	-58.37
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005012275	0	37	0.0	-61.22	311.50	-2.62	-63.84
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005012276	0	35	0.0	-72.44	308.94	-2.71	-75.15
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250005012277	0	30	-1.0	-56.33	279.31	-3.51	-59.84
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250005012278	0	33	-1.0	-55.04	301.55	-3.80	-58.84
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012279	0	33	-1.0	-52.07	299.63	-5.83	-57.90
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250005012280	0	33	-1.0	-56.65	295.47	-2.78	-59.43
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012281	0	36	0.0	-46.60	305.90	-2.94	-49.54
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012282	0	36	0.0	-47.06	305.89	-2.94	-50.00
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005012283	0	37	0.0	-59.07	312.85	-2.84	-61.91
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005012284	0	29	-1.0	-49.45	272.49	-4.81	-54.26
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012285	0	35	-1.0	-50.85	308.70	-3.37	-54.22
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1OC	REAL250005012285	1	36	0.0	-49.45	309.78	-3.05	-52.50
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005012286	0	37	0.0	-49.94	313.62	-2.37	-52.31
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005012287	0	31	0.0	-67.75	280.65	-3.86	-71.61
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005012288	0	37	0.0	-71.14	315.85	-2.86	-74.00
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005012289	0	35	0.0	-80.67	307.66	-2.67	-83.34
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005012290	0	35	0.0	-63.32	302.89	-1.97	-65.29
COC1=NC=CC=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005012291	0	37	0.0	-61.47	313.84	-1.92	-63.39
CC(C)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012292	0	31	-1.0	-43.68	286.52	-2.90	-46.58
CC(C)C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012292	1	32	0.0	-44.40	287.59	-2.63	-47.03
CC(C)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012293	0	31	-1.0	-46.04	283.33	-2.70	-48.74
CC(C)C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012293	1	32	0.0	-44.61	287.59	-2.63	-47.24
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012294	0	32	0.0	-42.62	288.02	-2.25	-44.87
O=C(C[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012295	0	30	0.0	-40.81	273.56	-1.67	-42.48
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012296	0	32	0.0	-42.37	288.02	-2.25	-44.62
O=C(C[C@@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012297	0	33	0.0	-38.16	289.95	-0.87	-39.03
[NH3+][C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)[C@H]2C[C@H]21	REAL250005012298	0	31	0.0	-71.02	284.48	-2.15	-73.17
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCCC1	REAL250005012299	0	33	0.0	-45.79	286.92	-1.02	-46.81
O=C([N-]S(=O)(=O)C1=CN=CS1)C12CCC1CC[NH2+]2	REAL250005012300	0	31	0.0	-46.22	277.95	-1.42	-47.64
CN1C=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C(N)=N1	REAL250005012301	0	26	-1.0	-50.14	265.48	-2.90	-53.04
O=C([N-]S(=O)(=O)C1=CN=CS1)C12CC(C1)C[NH2+]2	REAL250005012302	0	28	0.0	-46.92	263.60	-2.21	-49.13
O=C([N-]S(=O)(=O)C1=CN=CS1)C12CCC(C[NH2+]1)C2	REAL250005012303	0	31	0.0	-44.68	278.27	-1.56	-46.24
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012304	0	29	-1.0	-43.26	282.10	-2.86	-46.12
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012304	1	30	0.0	-45.67	283.24	-2.56	-48.23
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012305	0	35	0.0	-42.70	309.52	-1.47	-44.17
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012306	0	35	0.0	-42.46	309.52	-1.47	-43.93
O=C(CCC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012307	0	33	0.0	-58.50	296.11	-0.91	-59.41
CC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012308	0	30	0.0	-56.05	269.16	-2.06	-58.11
O=C([N-]S(=O)(=O)C1=CN=CS1)C1=CCC[NH2+]CC1	REAL250005012309	0	31	0.0	-70.76	278.20	-1.05	-71.81
CC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012310	0	29	0.0	-66.91	266.09	-3.23	-70.14
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012311	0	35	0.0	-49.92	296.27	-2.50	-52.42
CC1(C)C[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012312	0	33	0.0	-58.28	289.08	-1.71	-59.99
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250005012313	0	27	0.0	-49.06	260.56	-3.40	-52.46
CC([NH3+])C(C)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012314	0	29	0.0	-41.86	261.10	-3.19	-45.05
[NH3+]C1CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012315	0	28	0.0	-76.80	268.23	-2.86	-79.66
CC1(C)C[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012316	0	30	0.0	-45.55	275.20	-2.38	-47.93
CC(C)C(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C(C)[NH3+]	REAL250005012317	0	35	0.0	-61.27	292.96	-1.61	-62.88
N#CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012318	0	29	-1.0	-48.32	288.19	-2.94	-51.26
N#CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012318	1	30	0.0	-51.58	291.28	-2.61	-54.19
CC1(C)C([NH3+])CC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012319	0	33	0.0	-67.19	288.91	-2.21	-69.40
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC[NH2+]1	REAL250005012320	0	33	0.0	-43.93	287.89	-0.74	-44.67
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012321	0	30	0.0	-59.34	278.73	-1.66	-61.00
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=CO1	REAL250005012322	0	27	0.0	-75.28	273.17	-3.51	-78.79
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=CO1	REAL250005012322	1	26	-1.0	-49.79	269.70	-3.91	-53.70
CN1N=CC(N)=C1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012323	0	26	-1.0	-46.04	260.33	-3.41	-49.45
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012324	0	30	0.0	-57.14	277.21	-3.80	-60.94
[NH3+]CC1(CC(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250005012325	0	30	0.0	-60.81	279.11	-2.58	-63.39
[NH3+]CC12CC(C(=O)[N-]S(=O)(=O)C3=CN=CS3)(C1)C2	REAL250005012326	0	31	0.0	-80.96	289.33	-2.13	-83.09
O=C(C#CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012327	0	32	0.0	-79.18	300.77	-0.50	-79.68
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012328	0	33	0.0	-56.07	289.94	-1.25	-57.32
[NH3+]C1CC(CC(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012329	0	30	0.0	-69.86	278.46	-2.68	-72.54
O=C([N-]S(=O)(=O)C1=CN=CS1)C(F)C1CC[NH2+]C1	REAL250005012330	0	30	0.0	-62.00	277.74	-1.88	-63.88
[NH3+]CC1OCCC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012331	0	31	0.0	-53.89	286.36	-4.47	-58.36
CC(C)OC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012332	0	32	-1.0	-43.07	302.90	-4.25	-47.32
[NH3+][C@@H]1CCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012333	0	30	0.0	-38.91	269.07	-2.65	-41.56
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012334	0	33	0.0	-67.27	292.61	-2.24	-69.51
[NH3+][C@@H]1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012335	0	33	0.0	-46.87	281.74	-2.17	-49.04
[NH3+][C@@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012336	0	33	0.0	-57.52	286.08	-2.42	-59.94
[NH3+][C@@H]1CCC[C@H]1CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012337	0	33	0.0	-67.91	293.32	-2.12	-70.03
C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC[NH2+]1	REAL250005012338	0	33	0.0	-61.82	292.99	-1.17	-62.99
[NH3+]C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012339	0	27	0.0	-57.12	257.31	-3.24	-60.36
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CC2C=CC1[NH2+]C2	REAL250005012340	0	32	0.0	-58.50	283.46	-1.11	-59.61
[NH3+]C[C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012341	0	31	0.0	-60.30	279.88	-3.16	-63.46
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005012342	0	28	0.0	-43.27	262.57	-1.69	-44.96
[NH3+][C@@H]1CCO[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012343	0	28	0.0	-44.60	260.29	-3.44	-48.04
C=C(Cl)CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012344	0	26	-1.0	-42.28	277.26	-3.10	-45.38
O=C(CC[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012345	0	33	0.0	-52.84	306.01	-0.39	-53.23
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)N=CO1	REAL250005012346	0	25	-1.0	-53.57	260.31	-7.42	-60.99
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)N=CO1	REAL250005012346	1	26	0.0	-56.85	263.79	-7.02	-63.87
[NH3+]C[C@@H]1[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1(F)F	REAL250005012347	0	27	0.0	-59.09	268.77	-3.12	-62.21
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005012348	0	28	0.0	-40.71	255.96	-1.92	-42.63
C[C@@H]1C[NH2+]C[C@H]1CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012349	0	33	0.0	-53.57	293.54	-1.30	-54.87
O=C([N-]S(=O)(=O)C1=CN=CS1)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005012350	0	31	0.0	-36.66	269.52	-0.64	-37.30
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005012351	0	31	0.0	-57.95	272.06	-1.74	-59.69
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@]12C[C@H]1CCC[NH2+]2	REAL250005012352	0	31	0.0	-45.01	278.88	-1.09	-46.10
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CCC[NH2+]1	REAL250005012353	0	27	0.0	-41.64	253.08	-2.46	-44.10
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CC[NH2+]CC1	REAL250005012354	0	30	0.0	-64.55	272.01	-1.87	-66.42
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=C1	REAL250005012355	0	26	-1.0	-51.76	264.21	-1.75	-53.51
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C=C1	REAL250005012356	0	26	-1.0	-52.35	264.08	-1.74	-54.09
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C=C1	REAL250005012357	0	30	0.0	-84.44	289.93	-1.58	-86.02
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CCC[NH2+]C1	REAL250005012358	0	30	0.0	-59.24	271.88	-1.89	-61.13
CC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012359	0	28	-1.0	-46.53	261.95	-3.28	-49.81
CC(C)C([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012359	1	29	0.0	-45.31	263.74	-3.29	-48.60
CC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012360	0	31	-1.0	-43.66	286.50	-2.92	-46.58
CC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012360	1	32	0.0	-46.50	286.62	-2.37	-48.87
[NH3+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012361	0	29	0.0	-69.92	273.91	-3.09	-73.01
NC(=O)CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012362	0	26	-1.0	-46.58	263.57	-8.09	-54.67
NC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012363	0	26	-1.0	-48.49	259.42	-1.39	-49.88
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012364	0	35	0.0	-44.19	301.56	-0.87	-45.06
N[C@H](C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1=CC=CC=C1	REAL250005012365	0	29	-1.0	-45.86	283.82	-1.98	-47.84
[NH3+]CCCCCCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012366	0	35	0.0	-74.02	316.91	-1.53	-75.55
CC(C)(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012367	0	31	-1.0	-43.70	278.40	-2.76	-46.46
NC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCCC1	REAL250005012368	0	29	-1.0	-45.77	268.90	-3.02	-48.79
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCCC1	REAL250005012368	1	30	0.0	-49.78	272.81	-2.81	-52.59
[NH3+]CC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=C1	REAL250005012369	0	30	0.0	-75.62	289.93	-1.59	-77.21
[NH3+]CCCCCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012370	0	32	0.0	-71.85	295.41	-2.31	-74.16
CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C=C1N	REAL250005012371	0	29	-1.0	-52.21	281.98	-0.98	-53.19
CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=CC=C1N	REAL250005012372	0	29	-1.0	-53.31	281.86	-0.97	-54.28
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN=CS2)C=C1	REAL250005012373	0	29	-1.0	-48.31	286.59	-1.16	-49.47
NC1=CC=CC(CC(=O)[N-]S(=O)(=O)C2=CN=CS2)=C1	REAL250005012374	0	29	-1.0	-48.37	286.58	-1.17	-49.54
O=C(CC1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012375	0	33	0.0	-62.82	289.69	-1.15	-63.97
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005012376	0	28	0.0	-42.05	263.04	-1.75	-43.80
CC(N)(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CC1	REAL250005012377	0	29	-1.0	-47.76	272.62	-2.68	-50.44
CC([NH3+])(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CC1	REAL250005012377	1	30	0.0	-45.99	274.92	-2.33	-48.32
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012378	0	31	-1.0	-47.84	283.51	-2.89	-50.73
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012378	1	32	0.0	-45.93	285.87	-2.53	-48.46
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CC[NH2+]C1	REAL250005012379	0	27	0.0	-57.06	254.13	-2.68	-59.74
[NH3+]CC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012380	0	27	0.0	-64.99	268.33	-6.81	-71.80
NCC(=O)NCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012380	1	26	-1.0	-44.22	265.03	-7.22	-51.44
O=C(CN1CC[NH2+]CC1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012381	0	32	0.0	-62.35	285.42	-4.00	-66.35
O=C(C[NH2+]CC1CC1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012382	0	30	0.0	-41.60	284.47	-0.94	-42.54
[NH3+]C1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250005012383	0	33	0.0	-59.02	286.11	-2.39	-61.41
O=C(CC[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012384	0	30	0.0	-51.56	284.34	-1.23	-52.79
O=C(CNC1=CC=CC=C1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012385	0	29	-1.0	-43.82	284.38	-0.73	-44.55
CC(C)[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012386	0	29	0.0	-39.53	269.95	-1.98	-41.51
CC(C)[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012387	0	32	0.0	-51.64	291.50	-1.42	-53.06
O=C(C[NH2+]C1CC1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012388	0	27	0.0	-39.44	262.78	-1.78	-41.22
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@H]1CCCC[NH2+]1	REAL250005012389	0	30	0.0	-40.15	271.99	-1.62	-41.77
CSCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012390	0	29	-1.0	-44.01	292.54	-2.97	-46.98
CSCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012390	1	30	0.0	-48.04	293.67	-2.66	-50.70
CC(C)[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012391	0	28	-1.0	-46.52	261.95	-3.28	-49.80
CC(C)[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012391	1	29	0.0	-44.77	265.04	-2.95	-47.72
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1CCC[NH2+]1	REAL250005012392	0	27	0.0	-42.62	254.26	-2.51	-45.13
N[C@@H](C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1=CC=CC=C1	REAL250005012393	0	29	-1.0	-48.28	283.83	-1.98	-50.26
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1CCCC[NH2+]1	REAL250005012394	0	30	0.0	-40.22	272.01	-1.62	-41.84
CSCC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012395	0	29	-1.0	-44.13	292.54	-2.97	-47.10
CSCC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012395	1	30	0.0	-48.39	293.67	-2.66	-51.05
CC(C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012396	0	28	-1.0	-43.93	262.64	-3.58	-47.51
CC(C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012396	1	29	0.0	-45.33	263.74	-3.29	-48.62
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012397	0	31	-1.0	-46.51	279.96	-2.64	-49.15
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012397	1	32	0.0	-45.26	283.05	-2.32	-47.58
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005012398	0	28	0.0	-68.80	265.91	-1.83	-70.63
O=C(CC1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012399	0	30	0.0	-39.81	273.53	-1.57	-41.38
O=C([N-]S(=O)(=O)C1=CN=CS1)C1C[NH2+]CCO1	REAL250005012400	0	28	0.0	-61.63	264.07	-3.08	-64.71
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CNCCO1	REAL250005012400	1	27	-1.0	-48.82	260.91	-4.42	-53.24
[NH3+][C@H]1C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012401	0	27	0.0	-64.89	257.29	-3.46	-68.35
CCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012402	0	28	-1.0	-43.46	269.29	-3.42	-46.88
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012402	1	29	0.0	-44.83	270.42	-3.13	-47.96
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CSCN1	REAL250005012403	0	24	-1.0	-45.20	252.33	-3.83	-49.03
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CSC[NH2+]1	REAL250005012403	1	25	0.0	-42.61	253.61	-2.64	-45.25
COCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012404	0	29	-1.0	-47.42	279.51	-5.16	-52.58
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012404	1	30	0.0	-47.50	282.60	-4.83	-52.33
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012405	0	31	-1.0	-43.48	290.79	-2.64	-46.12
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012405	1	32	0.0	-44.94	291.92	-2.34	-47.28
NC(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1=CC=CC=C1	REAL250005012406	0	29	-1.0	-48.26	283.82	-1.98	-50.24
O=C(CC1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012407	0	33	0.0	-65.01	289.67	-1.16	-66.17
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC[NH2+]CC1	REAL250005012408	0	33	0.0	-54.09	285.74	-1.47	-55.56
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC[NH2+]C1	REAL250005012409	0	33	0.0	-44.63	285.71	-1.25	-45.88
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC[NH2+]C1	REAL250005012410	0	30	0.0	-52.43	272.18	-2.15	-54.58
CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC[NH2+]C1	REAL250005012411	0	33	0.0	-49.21	287.14	-0.89	-50.10
[NH3+][C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250005012412	0	33	0.0	-75.29	292.63	-2.23	-77.52
[NH3+][C@H]1CC[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250005012413	0	33	0.0	-58.90	286.08	-2.39	-61.29
CC(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012414	0	32	0.0	-42.05	283.17	-2.50	-44.55
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C=N1	REAL250005012415	0	25	-1.0	-49.44	259.07	-2.67	-52.11
NC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC1	REAL250005012416	0	26	-1.0	-45.15	252.71	-3.63	-48.78
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC1	REAL250005012416	1	27	0.0	-48.50	254.63	-3.31	-51.81
O=C([N-]S(=O)(=O)C1=CN=CS1)C1COCCN1	REAL250005012417	0	27	-1.0	-45.35	260.88	-5.36	-50.71
O=C([N-]S(=O)(=O)C1=CN=CS1)C1COCC[NH2+]1	REAL250005012417	1	28	0.0	-40.12	263.15	-4.01	-44.13
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC[NH2+]1	REAL250005012418	0	30	0.0	-43.85	272.44	-1.89	-45.74
O=C(CC1COCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012419	0	31	0.0	-40.47	281.04	-3.27	-43.74
O=C(CC1COCCN1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012419	1	30	-1.0	-48.56	280.47	-4.40	-52.96
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1COCCN1	REAL250005012420	0	27	-1.0	-44.88	260.17	-5.40	-50.28
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1COCC[NH2+]1	REAL250005012420	1	28	0.0	-40.14	263.15	-4.01	-44.15
NC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)S1	REAL250005012421	0	22	-1.0	-49.76	250.51	-3.61	-53.37
[NH3+]CCOCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012422	0	27	0.0	-61.02	264.72	-4.20	-65.22
CC(C)([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012423	0	32	0.0	-61.90	286.78	-2.71	-64.61
CC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012424	0	29	0.0	-63.30	270.38	-3.15	-66.45
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CCCCC[NH2+]1	REAL250005012425	0	33	0.0	-39.14	283.66	-1.11	-40.25
CC(C)([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012426	0	29	0.0	-40.85	263.34	-3.18	-44.03
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C(O)=C1	REAL250005012427	0	27	-1.0	-54.03	272.85	-3.19	-57.22
[NH3+]CC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)O1	REAL250005012428	0	27	0.0	-77.41	272.87	-3.50	-80.91
NCC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)O1	REAL250005012428	1	26	-1.0	-51.68	269.40	-3.91	-55.59
O=C([N-]S(=O)(=O)C1=CN=CS1)C12CCC(CC1)[NH2+]2	REAL250005012429	0	31	0.0	-43.91	278.54	-1.71	-45.62
O=C([N-]S(=O)(=O)C1=CN=CS1)C1(F)CC[NH2+]C1	REAL250005012430	0	27	0.0	-54.80	259.28	-2.63	-57.43
CN1CC[NH2+]CC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012431	0	32	0.0	-59.79	284.94	-4.31	-64.10
[NH3+]C(CC(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CC1	REAL250005012432	0	30	0.0	-41.16	273.82	-2.06	-43.22
COCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012433	0	26	-1.0	-44.61	260.25	-5.90	-50.51
O=C([N-]S(=O)(=O)C1=CN=CS1)C1C[NH2+]CC12CC2	REAL250005012434	0	31	0.0	-59.23	283.96	-1.51	-60.74
NC(CC(F)F)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012435	0	25	-1.0	-45.05	256.60	-3.84	-48.89
CC(C)(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012436	0	32	0.0	-67.87	277.36	-2.66	-70.53
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CC12CC[NH2+]C2	REAL250005012437	0	31	0.0	-57.84	285.96	-1.33	-59.17
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C[NH2+]C1	REAL250005012438	0	27	0.0	-53.87	255.68	-2.94	-56.81
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012439	0	27	0.0	-60.99	263.23	-4.47	-65.46
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012440	0	25	0.0	-43.35	258.53	-2.00	-45.35
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012440	1	24	-1.0	-46.80	255.55	-3.38	-50.18
[NH3+]CC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C=N1	REAL250005012441	0	28	0.0	-67.17	280.27	-4.39	-71.56
NCC1=NC=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C=N1	REAL250005012441	1	27	-1.0	-43.61	276.80	-4.79	-48.40
CN1N=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012442	0	26	-1.0	-45.41	264.39	-2.81	-48.22
CN1N=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C=C1N	REAL250005012443	0	26	-1.0	-56.09	267.59	-3.33	-59.42
CC1=CC=C(N)C=C1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012444	0	29	-1.0	-50.85	280.22	-1.07	-51.92
C[NH+](C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012445	0	34	0.0	-54.00	305.75	-2.90	-56.90
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012446	0	34	-1.0	-43.72	304.72	-2.27	-45.99
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012446	1	35	0.0	-44.36	305.81	-1.97	-46.33
CC(C)C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012447	0	32	0.0	-40.96	292.07	-1.06	-42.02
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC1	REAL250005012448	0	30	0.0	-46.66	272.17	-1.65	-48.31
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012449	0	29	0.0	-40.06	269.67	-1.99	-42.05
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012450	0	32	0.0	-39.89	291.16	-1.23	-41.12
CC([NH2+]C1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012451	0	30	0.0	-38.24	281.41	-1.29	-39.53
O=C(CC1C[NH2+]CCO1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012452	0	31	0.0	-68.20	283.94	-2.54	-70.74
CC1[NH2+]CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012453	0	33	0.0	-56.51	288.36	-1.28	-57.79
O=C(C[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012454	0	30	0.0	-63.39	273.43	-1.85	-65.24
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1C[NH2+]CCO1	REAL250005012455	0	28	0.0	-61.67	264.07	-3.07	-64.74
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1CNCCO1	REAL250005012455	1	27	-1.0	-48.85	260.89	-4.43	-53.28
NC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=N1	REAL250005012456	0	25	-1.0	-54.06	260.12	-2.78	-56.84
[NH3+]C1(CC(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC1	REAL250005012457	0	30	0.0	-44.91	272.89	-2.70	-47.61
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C[NH2+]CCO1	REAL250005012458	0	31	0.0	-46.30	278.07	-3.42	-49.72
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CNCCO1	REAL250005012458	1	30	-1.0	-48.93	276.96	-4.72	-53.65
NC(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012459	0	29	-1.0	-46.43	278.90	-2.72	-49.15
[NH3+]C(CC1CC1)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012459	1	30	0.0	-43.68	282.04	-2.39	-46.07
O=C(CCC1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012460	0	33	0.0	-64.47	295.87	-1.11	-65.58
NC1=CN=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C=N1	REAL250005012461	0	24	-1.0	-52.47	254.83	-4.63	-57.10
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012462	0	32	-1.0	-43.27	303.60	-2.08	-45.35
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012462	1	33	0.0	-45.60	304.73	-1.78	-47.38
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@H]1C[NH2+]CCO1	REAL250005012463	0	28	0.0	-62.19	264.08	-3.07	-65.26
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@H]1CNCCO1	REAL250005012463	1	27	-1.0	-49.02	260.88	-4.43	-53.45
CC(C)(C)C([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012464	0	35	0.0	-40.95	296.58	-2.01	-42.96
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCCC1	REAL250005012465	0	33	0.0	-51.77	286.79	-1.44	-53.21
NC(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CCC1	REAL250005012466	0	29	-1.0	-44.00	274.10	-2.92	-46.92
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CCC1	REAL250005012466	1	30	0.0	-45.73	276.84	-2.56	-48.29
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012467	0	29	0.0	-55.61	270.05	-2.11	-57.72
NC1=CC=CC=C1CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012468	0	29	-1.0	-46.90	283.20	-1.06	-47.96
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012469	0	29	0.0	-43.03	264.24	-2.14	-45.17
[NH3+]C1CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012470	0	27	0.0	-63.68	256.66	-3.49	-67.17
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCCC[NH2+]1	REAL250005012471	0	33	0.0	-46.43	284.76	-1.09	-47.52
CC(C)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012472	0	29	0.0	-61.92	264.60	-3.37	-65.29
NC1=CC=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)N=C1	REAL250005012473	0	25	-1.0	-55.58	259.97	-3.63	-59.21
[NH3+]CC1=CC=CC=C1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012474	0	30	0.0	-44.19	281.39	-1.48	-45.67
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CCC[NH2+]CC1	REAL250005012475	0	33	0.0	-67.58	283.25	-1.42	-69.00
CC1CC[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012476	0	33	0.0	-40.96	293.31	-1.09	-42.05
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CCCC[NH2+]C1	REAL250005012477	0	33	0.0	-54.52	283.01	-1.34	-55.86
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=CC=N1	REAL250005012478	0	29	0.0	-66.99	285.27	-3.43	-70.42
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=CC=N1	REAL250005012478	1	28	-1.0	-47.52	281.81	-3.84	-51.36
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012479	0	32	0.0	-65.00	295.65	-1.21	-66.21
NC1=CC=C(CC(=O)[N-]S(=O)(=O)C2=CN=CS2)N=C1	REAL250005012480	0	28	-1.0	-53.97	280.08	-2.78	-56.75
CNC1=CC=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=C1	REAL250005012481	0	29	-1.0	-51.76	284.12	-0.83	-52.59
CC(C)CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012482	0	34	-1.0	-46.70	306.41	-2.16	-48.86
CC(C)CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012482	1	35	0.0	-45.09	309.49	-1.83	-46.92
[NH3+]CC1CCCC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012483	0	33	0.0	-62.81	293.38	-2.16	-64.97
CC(C)(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012484	0	35	0.0	-40.70	296.58	-2.01	-42.71
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1CSCN1	REAL250005012485	0	24	-1.0	-40.88	250.40	-4.00	-44.88
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1CSC[NH2+]1	REAL250005012485	1	25	0.0	-41.06	254.87	-2.62	-43.68
CC1CC[NH2+]C1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012486	0	30	0.0	-43.64	268.89	-1.81	-45.45
NC(=O)C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012487	0	26	-1.0	-46.31	263.58	-8.08	-54.39
CC1CCC(N)(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012488	0	32	-1.0	-45.98	289.53	-2.38	-48.36
CC1CCC([NH3+])(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012488	1	33	0.0	-49.74	292.69	-2.14	-51.88
NC(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CCOC1	REAL250005012489	0	30	-1.0	-43.18	281.35	-4.74	-47.92
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CCOC1	REAL250005012489	1	31	0.0	-51.72	276.93	-4.28	-56.00
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012490	0	35	0.0	-42.06	301.19	-1.87	-43.93
COC(=O)C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012491	0	28	-1.0	-43.63	281.37	-4.15	-47.78
[NH3+][C@@H]1COC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012492	0	28	0.0	-39.43	260.14	-5.25	-44.68
O=C([N-]S(=O)(=O)C1=CN=CS1)C1C2NCCOC21	REAL250005012493	0	28	-1.0	-46.83	268.53	-4.88	-51.71
O=C([N-]S(=O)(=O)C1=CN=CS1)C1C2[NH2+]CCOC21	REAL250005012493	1	29	0.0	-57.04	271.91	-3.55	-60.59
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012494	0	30	0.0	-41.02	280.97	-4.69	-45.71
O=C([N-]S(=O)(=O)C1=CN=CS1)C1C2CCC[NH2+]C21	REAL250005012495	0	31	0.0	-57.18	280.76	-1.14	-58.32
NC(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CC1	REAL250005012496	0	26	-1.0	-44.00	254.91	-3.26	-47.26
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CC1	REAL250005012496	1	27	0.0	-47.63	256.49	-3.17	-50.80
CC1CCCC1(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012497	0	32	-1.0	-48.80	284.88	-2.52	-51.32
CC1CCCC1([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012497	1	33	0.0	-50.54	286.99	-2.19	-52.73
C[C@@H]1C[NH2+]C[C@@]1(C)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012498	0	33	0.0	-57.77	288.37	-1.70	-59.47
[NH3+]CC1=CN=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=C1	REAL250005012499	0	29	0.0	-74.71	284.95	-3.40	-78.11
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012500	0	30	-1.0	-50.04	284.76	-4.63	-54.67
[NH3+]C1CCOC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012501	0	31	0.0	-60.45	277.43	-3.67	-64.12
CC(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012502	0	29	0.0	-66.71	269.59	-3.37	-70.08
O=C(CC[C@H]1CCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012503	0	33	0.0	-57.91	296.32	-0.83	-58.74
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250005012504	0	27	0.0	-47.17	258.72	-1.91	-49.08
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012505	0	31	-1.0	-43.46	290.80	-2.64	-46.10
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012505	1	32	0.0	-45.00	291.93	-2.34	-47.34
NC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=CC=N1	REAL250005012506	0	25	-1.0	-47.80	259.45	-2.65	-50.45
N[C@]1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC[C@H](O)C1	REAL250005012507	0	30	-1.0	-49.34	279.37	-6.37	-55.71
[NH3+][C@]1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC[C@H](O)C1	REAL250005012507	1	31	0.0	-48.30	281.98	-6.17	-54.47
CC1(C(N)C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250005012508	0	29	-1.0	-46.74	269.08	-2.55	-49.29
O=C([N-]S(=O)(=O)C1=CN=CS1)C12COC(C[NH2+]1)C2	REAL250005012509	0	29	0.0	-43.82	269.15	-3.94	-47.76
O=C([N-]S(=O)(=O)C1=CN=CS1)C12COC(CN1)C2	REAL250005012509	1	28	-1.0	-46.42	267.10	-5.24	-51.66
[NH3+][C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012510	0	30	0.0	-66.98	274.46	-2.83	-69.81
O=C([N-]S(=O)(=O)C1=CN=CS1)C1=CC[NH2+]C1	REAL250005012511	0	25	0.0	-63.99	248.15	-2.77	-66.76
O=C([N-]S(=O)(=O)C1=CN=CS1)C1=CCC[NH2+]C1	REAL250005012512	0	28	0.0	-62.87	263.32	-1.84	-64.71
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012513	0	26	-1.0	-46.37	259.09	-3.69	-50.06
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012513	1	27	0.0	-42.27	263.24	-3.37	-45.64
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012514	0	26	-1.0	-45.75	255.05	-7.14	-52.89
C[C@@H](O)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012515	0	26	-1.0	-45.75	255.05	-7.14	-52.89
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@H]1CCC[NH2+]C1	REAL250005012516	0	30	0.0	-58.82	271.88	-1.89	-60.71
O=C(CO[C@@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012517	0	31	0.0	-67.73	289.48	-2.13	-69.86
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C=CO1	REAL250005012518	0	27	0.0	-52.56	269.26	-3.56	-56.12
NCC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C=CO1	REAL250005012518	1	26	-1.0	-51.58	265.80	-3.97	-55.55
CC1C[NH2+]CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012519	0	33	0.0	-47.67	286.55	-1.33	-49.00
CC1=NC(N)=NC=C1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012520	0	27	-1.0	-44.18	270.70	-1.60	-45.78
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012521	0	30	-1.0	-45.45	284.48	-4.68	-50.13
C[C@H]1[NH2+]CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012522	0	33	0.0	-43.12	282.15	-1.07	-44.19
C[C@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012523	0	33	0.0	-59.01	292.72	-1.30	-60.31
[NH3+]CCSCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012524	0	27	0.0	-72.91	275.44	-3.30	-76.21
[NH3+][C@H](CC(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CC1	REAL250005012525	0	30	0.0	-41.43	278.02	-2.27	-43.70
[NH3+][C@@H](CC(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CC1	REAL250005012526	0	30	0.0	-41.70	278.00	-2.27	-43.97
O=C(C[C@@H]1C[C@H](F)C[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012527	0	30	0.0	-41.12	280.05	-1.49	-42.61
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C[NH2+]1	REAL250005012528	0	33	0.0	-45.02	286.71	-1.21	-46.23
[NH3+]CC1=C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)OC=C1	REAL250005012529	0	27	0.0	-50.12	267.61	-3.63	-53.75
CC1CCC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)[NH2+]C1	REAL250005012530	0	33	0.0	-39.64	293.29	-1.11	-40.75
CC(C)C(C)(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012531	0	31	-1.0	-48.37	276.27	-3.07	-51.44
CC(C)C(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012531	1	32	0.0	-45.83	278.63	-2.70	-48.53
O=C([N-]S(=O)(=O)C1=CN=CS1)C1(CF)CC[NH2+]C1	REAL250005012532	0	30	0.0	-43.94	277.48	-2.06	-46.00
C[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)[NH2+]C1	REAL250005012533	0	33	0.0	-45.17	285.78	-1.29	-46.46
[NH3+]CCOCCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012534	0	30	0.0	-66.03	285.67	-4.49	-70.52
O=C([N-]S(=O)(=O)C1=CN=CS1)C1[NH2+]CCC12CC2	REAL250005012535	0	31	0.0	-43.34	281.88	-1.05	-44.39
NC1=CN(CC(=O)[N-]S(=O)(=O)C2=CN=CS2)N=C1	REAL250005012536	0	26	-1.0	-51.67	267.33	-3.73	-55.40
O=C(CO[C@H]1CC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012537	0	31	0.0	-66.57	289.30	-2.16	-68.73
CC(C)([NH3+])C=CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012538	0	30	0.0	-65.10	281.35	-2.68	-67.78
[NH3+][C@H]1C[C@@H](CCC(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012539	0	33	0.0	-70.96	300.20	-1.90	-72.86
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012540	0	30	0.0	-72.25	278.50	-2.74	-74.99
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC1	REAL250005012541	0	30	0.0	-53.36	275.19	-2.88	-56.24
COC(=O)[C@H](N)CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012542	0	28	-1.0	-45.32	281.35	-4.08	-49.40
C[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)[NH2+]1	REAL250005012543	0	33	0.0	-37.66	292.98	-0.93	-38.59
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012544	0	32	0.0	-62.73	288.84	-2.34	-65.07
[NH3+]C1(CCC(=O)[N-]S(=O)(=O)C2=CN=CS2)CC1	REAL250005012545	0	30	0.0	-62.65	279.32	-2.43	-65.08
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012546	0	29	0.0	-52.45	274.34	-1.95	-54.40
[NH3+][C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012547	0	33	0.0	-67.27	292.61	-2.24	-69.51
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012548	0	29	-1.0	-45.97	278.27	-4.99	-50.96
CC(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CC[NH2+]C1	REAL250005012549	0	33	0.0	-54.73	292.29	-1.36	-56.09
CC1(C)C[NH2+][C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012550	0	33	0.0	-40.88	294.43	-1.35	-42.23
CC1(C)C[NH2+]C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012551	0	33	0.0	-40.71	294.40	-1.35	-42.06
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCCO1	REAL250005012552	0	31	0.0	-48.01	281.40	-4.06	-52.07
NC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC=CC1	REAL250005012553	0	27	-1.0	-45.30	261.19	-3.13	-48.43
[NH3+]C1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC=CC1	REAL250005012553	1	28	0.0	-48.28	264.77	-2.87	-51.15
[NH3+]CCC(F)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012554	0	26	0.0	-65.04	258.88	-3.84	-68.88
CC(C)C(CC[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012555	0	35	0.0	-56.58	301.59	-1.53	-58.11
NC(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CCCC1	REAL250005012556	0	32	-1.0	-47.82	285.22	-2.29	-50.11
[NH3+]C(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C1CCCC1	REAL250005012556	1	33	0.0	-46.60	291.91	-1.83	-48.43
CN1C=C(N)C(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=N1	REAL250005012557	0	26	-1.0	-55.55	265.38	-3.90	-59.45
C[C@@]1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC[C@@H]([NH3+])C1	REAL250005012558	0	33	0.0	-63.37	292.56	-2.36	-65.73
CCOCCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012559	0	32	-1.0	-47.55	301.37	-4.19	-51.74
CCOCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012559	1	33	0.0	-47.17	304.45	-3.86	-51.03
CC1(C)C[NH2+][C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012560	0	33	0.0	-41.58	294.30	-1.43	-43.01
[NH3+]C[C@@H]1C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)CO1	REAL250005012561	0	31	0.0	-65.95	285.21	-4.49	-70.44
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012562	0	30	0.0	-52.23	287.14	-1.39	-53.62
O=C(C[C@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012563	0	33	0.0	-50.37	289.62	-1.17	-51.54
CC(C)(C)CC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012564	0	34	-1.0	-43.52	300.71	-1.95	-45.47
CC(C)(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012564	1	35	0.0	-42.88	298.09	-1.91	-44.79
[NH3+][C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012565	0	33	0.0	-67.30	292.61	-2.24	-69.54
CC(C)CC(ON)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012566	0	32	-1.0	-47.56	295.96	-1.02	-48.58
[NH3+]CC1=CC=NC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=C1	REAL250005012567	0	29	0.0	-81.72	285.86	-3.50	-85.22
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012568	0	23	-1.0	-48.87	239.91	-3.56	-52.43
NCC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=NO1	REAL250005012569	0	25	-1.0	-50.71	263.89	-4.67	-55.38
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=NO1	REAL250005012569	1	26	0.0	-81.40	267.35	-4.27	-85.67
[NH3+]C[C@@H]1CC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012570	0	30	0.0	-59.41	275.13	-2.92	-62.33
CSC(C)C(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012571	0	29	-1.0	-44.25	283.62	-2.88	-47.13
[NH3+][C@@H]1C[C@@]2(C(=O)[N-]S(=O)(=O)C3=CN=CS3)C[C@@H]12	REAL250005012572	0	28	0.0	-67.15	269.52	-2.76	-69.91
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012573	0	23	-1.0	-47.54	240.60	-3.57	-51.11
NOCCCC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012574	0	26	-1.0	-47.42	262.15	-3.84	-51.26
CC(C)C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012575	0	35	0.0	-42.39	305.18	-1.73	-44.12
C[C@@H]1C[NH2+]C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)O1	REAL250005012576	0	31	0.0	-46.87	278.34	-2.52	-49.39
C[C@@H]1CNC[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)O1	REAL250005012576	1	30	-1.0	-44.63	275.27	-3.86	-48.49
[NH3+]CC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=C1	REAL250005012577	0	27	0.0	-67.19	271.61	-5.39	-72.58
[NH3+]CC1=CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=NN1	REAL250005012577	1	27	0.0	-83.64	271.51	-5.37	-89.01
NCC1=NNC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)=C1	REAL250005012577	1	26	-1.0	-44.98	268.15	-5.79	-50.77
O=C(CC1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012578	0	33	0.0	-38.51	289.96	-0.87	-39.38
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012579	0	26	-1.0	-44.48	260.26	-5.90	-50.38
CC(C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012580	0	32	0.0	-42.08	283.18	-2.50	-44.58
CC(C)[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012581	0	32	0.0	-42.35	283.18	-2.50	-44.85
O=C(C[C@H]1CCCC[NH2+]1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012582	0	33	0.0	-38.55	289.98	-0.87	-39.42
CC12CC(C(=O)[N-]S(=O)(=O)C3=CN=CS3)(C1)[NH2+]C2	REAL250005012583	0	31	0.0	-45.43	285.37	-1.71	-47.14
CC(C)C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012584	0	35	0.0	-42.72	305.17	-1.73	-44.45
O=C(C[C@@H]1CCC[NH2+]C1)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012585	0	33	0.0	-65.00	289.65	-1.16	-66.16
CC(C)(ON)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012586	0	26	-1.0	-49.39	256.06	-2.83	-52.22
C[C@]12C[C@@]1(C(=O)[N-]S(=O)(=O)C1=CN=CS1)C[NH2+]C2	REAL250005012587	0	31	0.0	-60.25	284.02	-1.43	-61.68
[NH3+][C@@H]1COCC[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012588	0	31	0.0	-44.84	272.93	-4.46	-49.30
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012589	0	29	0.0	-42.36	266.52	-3.01	-45.37
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012590	0	29	0.0	-42.04	266.53	-3.01	-45.05
[NH3+][C@@H]1CCC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012591	0	30	0.0	-51.13	274.00	-2.91	-54.04
[NH3+]C12CC(C(=O)[N-]S(=O)(=O)C3=CN=CS3)(C1)OC2	REAL250005012592	0	29	0.0	-73.07	275.51	-5.07	-78.14
CCSC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012593	0	29	-1.0	-42.48	292.74	-2.86	-45.34
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012594	0	22	-1.0	-42.25	233.12	-4.89	-47.14
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012595	0	29	-1.0	-42.73	282.62	-4.99	-47.72
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012596	0	28	-1.0	-46.61	267.35	-3.46	-50.07
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012596	1	29	0.0	-44.88	270.43	-3.13	-48.01
CC1(CC(=O)[N-]S(=O)(=O)C2=CN=CS2)CC[NH2+]C1	REAL250005012597	0	33	0.0	-54.27	288.01	-1.51	-55.78
CC(C[NH3+])C(F)C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012598	0	29	0.0	-59.00	274.76	-3.34	-62.34
CC1(C)[C@H]([NH3+])[C@@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012599	0	30	0.0	-45.99	273.36	-2.56	-48.55
[NH3+][C@H]1C=CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012600	0	31	0.0	-56.59	279.93	-2.55	-59.14
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005012601	0	31	0.0	-70.15	279.37	-1.42	-71.57
[NH3+]CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CO1	REAL250005012602	0	31	0.0	-68.27	285.62	-4.51	-72.78
O=C([N-]S(=O)(=O)C1=CN=CS1)C1=CC[NH2+]CCC1	REAL250005012603	0	31	0.0	-67.94	278.14	-1.20	-69.14
CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC([NH3+])C1	REAL250005012604	0	30	0.0	-65.01	276.50	-2.93	-67.94
[NH3+]C1CC2(C[C@@H]2C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012605	0	31	0.0	-68.09	286.27	-2.02	-70.11
O=C([N-]S(=O)(=O)C1=CN=CS1)C1=COC2=C1CNC2	REAL250005012606	0	27	-1.0	-51.59	272.39	-3.79	-55.38
O=C([N-]S(=O)(=O)C1=CN=CS1)C1=COC2=C1C[NH2+]C2	REAL250005012606	1	28	0.0	-68.85	275.89	-2.29	-71.14
CC1(C)[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012607	0	33	0.0	-56.66	289.99	-1.62	-58.28
[NH3+]CCC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CCC1	REAL250005012608	0	33	0.0	-63.03	297.05	-2.29	-65.32
[NH3+]CC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC=CC1	REAL250005012609	0	31	0.0	-49.90	279.18	-1.52	-51.42
O=C([N-]S(=O)(=O)C1=CN=CS1)C1CC[NH2+]C12CC2	REAL250005012610	0	31	0.0	-55.30	283.86	-1.48	-56.78
[NH3+]C[C@@]1(F)C[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012611	0	30	0.0	-74.50	280.63	-2.70	-77.20
[NH3+]C[C@@]1(F)C[C@@H](C(=O)[N-]S(=O)(=O)C2=CN=CS2)C1	REAL250005012612	0	30	0.0	-67.96	283.74	-2.67	-70.63
[NH3+][C@@H]1C[C@]2(C(=O)[N-]S(=O)(=O)C3=CN=CS3)C[C@H]12	REAL250005012613	0	28	0.0	-74.19	268.29	-2.74	-76.93
O=C([N-]S(=O)(=O)C1=CN=CS1)C1C=CC[NH2+]C1	REAL250005012614	0	28	0.0	-57.90	263.52	-2.04	-59.94
NC1(C(=O)[N-]S(=O)(=O)C2=CN=CS2)CC(F)(F)C1	REAL250005012615	0	26	-1.0	-41.84	262.56	-3.36	-45.20
C[C@@H]1OCCN[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012616	0	30	-1.0	-45.22	277.95	-4.31	-49.53
C[C@@H]1OCC[NH2+][C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CS1	REAL250005012616	1	31	0.0	-39.70	280.45	-3.06	-42.76
O=C([N-]S(=O)(=O)C1=CN=CS1)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005012617	0	31	0.0	-41.02	276.00	-1.40	-42.42
CC1CC(C(=O)[N-]S(=O)(=O)C2=CN=CS2)C[NH2+]1	REAL250005012618	0	30	0.0	-56.01	274.45	-1.98	-57.99
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012619	0	30	0.0	-68.42	283.95	-1.42	-69.84
CC(N)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012620	0	26	-1.0	-48.97	258.40	-2.51	-51.48
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012620	1	27	0.0	-49.28	262.01	-2.24	-51.52
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012621	0	29	-1.0	-46.58	279.31	-1.74	-48.32
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012621	1	30	0.0	-49.41	281.84	-1.46	-50.87
NOCC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012622	0	24	-1.0	-50.34	251.23	-1.81	-52.15
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012623	0	27	0.0	-46.48	262.64	-0.89	-47.37
NC1(C(=O)[N-]S(=O)(=O)C2=CN=C3SC=CN23)CC1	REAL250005012624	0	27	-1.0	-49.34	267.95	-1.64	-50.98
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012625	0	30	0.0	-58.19	284.19	-0.34	-58.53
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012626	0	30	0.0	-47.20	279.60	-1.36	-48.56
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012627	0	26	-1.0	-50.43	259.78	-2.54	-52.97
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012627	1	27	0.0	-49.55	262.01	-2.24	-51.79
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012628	0	30	0.0	-46.67	280.90	-0.40	-47.07
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012629	0	26	-1.0	-50.78	260.09	-2.59	-53.37
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012629	1	27	0.0	-49.58	262.00	-2.24	-51.82
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012630	0	30	0.0	-44.84	284.32	-0.03	-44.87
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012631	0	30	0.0	-45.22	279.52	-0.38	-45.60
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012632	0	30	0.0	-63.97	279.84	-1.53	-65.50
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012633	0	30	0.0	-47.97	280.99	-1.38	-49.35
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012634	0	30	0.0	-47.96	280.98	-1.38	-49.34
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012635	0	29	-1.0	-46.61	279.33	-1.74	-48.35
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012635	1	30	0.0	-49.09	281.84	-1.46	-50.55
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012636	0	29	0.0	-46.53	290.07	0.46	-46.07
C#CCNCC(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012636	1	28	-1.0	-49.53	287.09	-0.92	-50.45
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012637	0	30	0.0	-46.53	280.90	-0.40	-46.93
O=C([N-]S(=O)(=O)C1=CN=C2SC=CN12)C1=CC[NH2+]C1	REAL250005012638	0	29	0.0	-66.32	279.64	-0.29	-66.61
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012639	0	27	-1.0	-53.39	272.82	-1.12	-54.51
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012640	0	27	-1.0	-53.41	272.82	-1.12	-54.53
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012641	0	26	-1.0	-46.71	266.03	-2.46	-49.17
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=C2SC=CN12	REAL250005012642	0	28	0.0	-65.75	272.78	-1.46	-67.21
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)N)C2=NC=CC=C12	REAL250005012643	0	34	-1.0	-63.46	298.02	-0.91	-64.37
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)[NH3+])C2=NC=CC=C12	REAL250005012643	1	35	0.0	-56.20	301.24	-0.58	-56.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)CON)C2=NC=CC=C12	REAL250005012644	0	32	-1.0	-65.41	290.85	-0.21	-65.62
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(C)C2=CC=CN=C21	REAL250005012645	0	35	0.0	-53.50	302.25	0.71	-52.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)N)C2=NC=CC=C12	REAL250005012646	0	34	-1.0	-64.00	298.33	-0.97	-64.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])C2=NC=CC=C12	REAL250005012646	1	35	0.0	-56.21	301.25	-0.58	-56.79
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)N)C2=NC=CC=C12	REAL250005012647	0	34	-1.0	-64.26	298.31	-0.97	-65.23
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])C2=NC=CC=C12	REAL250005012647	1	35	0.0	-56.19	301.23	-0.58	-56.77
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H](N)CC(C)C	REAL250005012648	0	37	-1.0	-51.48	310.74	-1.16	-52.64
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])CC(C)C	REAL250005012648	1	38	0.0	-50.06	311.87	-0.85	-50.91
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(C)C	REAL250005012649	0	37	-1.0	-55.23	309.48	-1.15	-56.38
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])CC(C)C	REAL250005012649	1	38	0.0	-50.01	311.82	-0.87	-50.88
CCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012650	0	38	0.0	-48.47	312.48	-0.41	-48.88
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]1	REAL250005012651	0	36	0.0	-45.33	298.94	0.11	-45.22
CCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012652	0	38	0.0	-48.99	312.98	-0.44	-49.43
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCCC[NH2+]1	REAL250005012653	0	39	0.0	-42.69	314.19	0.89	-41.80
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])[C@@H]2C[C@@H]21	REAL250005012654	0	37	0.0	-78.84	308.85	-0.42	-79.26
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CCCC1	REAL250005012655	0	39	0.0	-49.95	312.65	0.69	-49.26
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CCC1CC[NH2+]2	REAL250005012656	0	37	0.0	-51.54	301.73	0.56	-50.98
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CN(C)N=C1N	REAL250005012657	0	32	-1.0	-57.85	289.71	-1.14	-58.99
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C1)C[NH2+]2	REAL250005012658	0	34	0.0	-51.10	289.25	-0.48	-51.58
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CCC(C[NH2+]1)C2	REAL250005012659	0	37	0.0	-51.70	303.58	0.21	-51.49
C=CCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012660	0	35	-1.0	-52.92	307.83	-1.15	-54.07
C=CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012660	1	36	0.0	-50.77	308.97	-0.86	-51.63
CCCC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012661	0	41	0.0	-47.40	334.47	0.34	-47.06
CCCC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012662	0	41	0.0	-48.97	334.48	0.34	-48.63
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1CCC[NH2+]1	REAL250005012663	0	39	0.0	-64.62	320.80	0.94	-63.68
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1C	REAL250005012664	0	36	0.0	-61.18	293.61	-0.21	-61.39
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]CC1	REAL250005012665	0	37	0.0	-77.47	303.15	0.76	-76.71
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC(C)C[NH3+]	REAL250005012666	0	35	0.0	-74.15	291.82	-1.52	-75.67
CCC(CC)(C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012667	0	41	0.0	-73.02	322.20	-0.74	-73.76
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC1(C)C	REAL250005012668	0	39	0.0	-64.44	314.74	0.00	-64.44
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CC1	REAL250005012669	0	33	0.0	-52.65	284.95	-1.61	-54.26
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)C(C)[NH3+]	REAL250005012670	0	35	0.0	-47.22	290.20	-1.59	-48.81
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC([NH3+])C1	REAL250005012671	0	34	0.0	-84.64	293.18	-1.05	-85.69
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CC1(C)C	REAL250005012672	0	36	0.0	-50.89	300.71	-0.67	-51.56
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C(C)C)C(C)[NH3+]	REAL250005012673	0	41	0.0	-67.07	318.68	0.10	-66.97
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(N)CCCC#N	REAL250005012674	0	35	-1.0	-57.50	313.93	-1.23	-58.73
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCCC#N	REAL250005012674	1	36	0.0	-55.70	317.02	-0.90	-56.60
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1(C)C	REAL250005012675	0	39	0.0	-73.29	314.53	-0.49	-73.78
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CCC[NH2+]1	REAL250005012676	0	39	0.0	-50.46	312.18	1.04	-49.42
C[NH2+]C1CC(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)C1	REAL250005012677	0	36	0.0	-65.90	302.58	0.09	-65.81
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=COC(C[NH3+])=C1	REAL250005012678	0	33	0.0	-83.42	298.89	-1.80	-85.22
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=COC(CN)=C1	REAL250005012678	1	32	-1.0	-59.79	295.43	-2.21	-62.00
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=C(N)C=NN1C	REAL250005012679	0	32	-1.0	-53.34	284.58	-1.65	-54.99
COC(C[NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012680	0	36	0.0	-75.50	304.36	-2.13	-77.63
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1(C[NH3+])CC1	REAL250005012681	0	36	0.0	-48.20	300.25	-0.82	-49.02
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C[NH3+])(C1)C2	REAL250005012682	0	37	0.0	-88.36	313.78	-0.29	-88.65
CCC1[NH2+]CCC1C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012683	0	39	0.0	-63.83	320.10	0.66	-63.17
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC([NH3+])C1	REAL250005012684	0	36	0.0	-77.23	302.91	-0.85	-78.08
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCOC1C[NH3+]	REAL250005012685	0	37	0.0	-58.24	305.29	-2.82	-61.06
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@H]1[NH3+]	REAL250005012686	0	36	0.0	-42.08	294.76	-0.92	-43.00
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005012687	0	39	0.0	-74.50	317.08	-0.40	-74.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[C@H]1[NH3+]	REAL250005012688	0	39	0.0	-51.44	306.67	-0.36	-51.80
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@@H]([NH3+])C1	REAL250005012689	0	39	0.0	-63.88	310.54	-0.58	-64.46
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[C@H]1[NH3+]	REAL250005012690	0	39	0.0	-74.52	319.22	-0.43	-74.95
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[NH2+][C@H](C)C1	REAL250005012691	0	39	0.0	-68.44	318.66	0.55	-67.89
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]1C[NH3+]	REAL250005012692	0	33	0.0	-63.73	282.26	-1.42	-65.15
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1C[NH3+]	REAL250005012693	0	37	0.0	-62.61	303.99	-1.40	-64.01
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21	REAL250005012694	0	34	0.0	-48.85	288.30	-0.00	-48.85
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1OCC[C@H]1[NH3+]	REAL250005012695	0	34	0.0	-48.42	285.91	-1.71	-50.13
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC[NH2+]CC1CC1	REAL250005012696	0	39	0.0	-58.63	331.75	1.31	-57.32
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=N1	REAL250005012697	0	31	-1.0	-61.71	284.55	-5.66	-67.37
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=N1	REAL250005012697	1	32	0.0	-61.79	288.03	-5.26	-67.05
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[C@H]2C[C@@H]1[NH2+]C2	REAL250005012698	0	34	0.0	-46.92	281.66	-0.20	-47.12
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1C[NH2+]C[C@H]1C	REAL250005012699	0	39	0.0	-60.25	318.61	0.47	-59.78
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1[C@@H]2C[NH2+]CC[C@H]12	REAL250005012700	0	37	0.0	-38.04	293.94	1.18	-36.86
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@H]2CC[C@@H]1[NH2+]2	REAL250005012701	0	37	0.0	-64.96	297.77	0.02	-64.94
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1CCC[NH2+]2	REAL250005012702	0	37	0.0	-49.96	303.32	0.74	-49.22
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]1	REAL250005012703	0	33	0.0	-46.45	278.73	-0.73	-47.18
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]CC1	REAL250005012704	0	36	0.0	-71.17	296.29	-0.10	-71.27
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=C1	REAL250005012705	0	32	-1.0	-61.30	289.16	0.05	-61.25
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=C1	REAL250005012706	0	32	-1.0	-61.86	289.03	0.08	-61.78
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005012707	0	32	0.0	-72.24	278.14	-2.17	-74.41
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1	REAL250005012708	0	36	0.0	-64.45	297.61	-0.19	-64.64
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(N)C(C)C	REAL250005012709	0	34	-1.0	-57.24	286.42	-1.90	-59.14
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C(C)C	REAL250005012709	1	35	0.0	-50.54	289.87	-1.57	-52.11
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(N)CC(C)C	REAL250005012710	0	37	-1.0	-57.03	310.69	-1.22	-58.25
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)C	REAL250005012710	1	38	0.0	-49.74	313.64	-0.93	-50.67
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCC[NH3+]	REAL250005012711	0	35	0.0	-77.95	299.64	-1.38	-79.33
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(N)CC(N)=O	REAL250005012712	0	32	-1.0	-56.90	286.82	-6.36	-63.26
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012713	0	31	-1.0	-51.14	272.04	-2.43	-53.57
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012713	1	32	0.0	-50.06	273.17	-2.13	-52.19
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC=C1N	REAL250005012714	0	32	-1.0	-56.74	284.02	0.40	-56.34
C[NH2+][C@@H](CC(C)C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012715	0	41	0.0	-48.36	328.95	1.20	-47.16
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCCCC[NH3+]	REAL250005012716	0	41	0.0	-82.45	342.64	0.18	-82.27
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)(C)C	REAL250005012717	0	37	-1.0	-54.85	300.10	-1.04	-55.89
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1	REAL250005012718	0	35	-1.0	-55.10	294.63	-1.30	-56.40
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1	REAL250005012718	1	36	0.0	-64.27	295.02	-0.52	-64.79
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCCC[NH3+]	REAL250005012719	0	38	0.0	-80.06	321.14	-0.60	-80.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005012720	0	29	-1.0	-53.79	262.46	-2.38	-56.17
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CC[NH2+]CC1	REAL250005012721	0	39	0.0	-69.82	314.12	0.69	-69.13
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012722	0	32	0.0	-60.98	278.39	-1.09	-62.07
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[C@H]2[NH2+]1	REAL250005012723	0	34	0.0	-47.07	287.60	0.02	-47.05
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)(N)C1CC1	REAL250005012724	0	35	-1.0	-57.99	297.00	-0.98	-58.97
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C1CC1	REAL250005012724	1	36	0.0	-51.20	297.18	-0.59	-51.79
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005012725	0	32	0.0	-48.24	273.80	-2.11	-50.35
CCCC(C)(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012726	0	37	-1.0	-53.89	310.65	-1.07	-54.96
CCCC(C)([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012726	1	38	0.0	-49.78	311.34	-0.86	-50.64
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1	REAL250005012727	0	33	0.0	-62.52	278.14	-0.77	-63.29
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CNC(=O)C[NH3+]	REAL250005012728	0	33	0.0	-72.40	294.06	-5.10	-77.50
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CNC(=O)CN	REAL250005012728	1	32	-1.0	-53.81	290.76	-5.51	-59.32
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CN1CC[NH2+]CC1	REAL250005012729	0	38	0.0	-68.27	309.70	-2.21	-70.48
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC1CC1	REAL250005012730	0	36	0.0	-46.59	308.92	0.90	-45.69
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC([NH3+])CC1	REAL250005012731	0	39	0.0	-66.87	310.38	-0.61	-67.48
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C1CC1	REAL250005012732	0	36	0.0	-57.50	308.79	0.60	-56.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[NH2+]C(C)C	REAL250005012733	0	35	0.0	-44.45	295.68	-0.27	-44.72
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC[NH2+]C(C)C	REAL250005012734	0	38	0.0	-57.71	317.24	0.29	-57.42
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[NH2+]C1CC1	REAL250005012735	0	33	0.0	-44.67	287.23	0.05	-44.62
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCCC[NH2+]1	REAL250005012736	0	36	0.0	-45.02	296.22	0.14	-44.88
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012737	0	32	0.0	-47.11	272.23	-1.07	-48.18
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H](N)C(C)C	REAL250005012738	0	34	-1.0	-51.71	287.28	-1.81	-53.52
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]([NH3+])C(C)C	REAL250005012738	1	35	0.0	-49.43	288.38	-1.52	-50.95
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+]1	REAL250005012739	0	33	0.0	-47.90	280.00	-0.82	-48.72
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCCC[NH2+]1	REAL250005012740	0	36	0.0	-45.57	296.25	0.14	-45.43
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H](N)C(C)C	REAL250005012741	0	34	-1.0	-55.19	284.93	-1.85	-57.04
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]([NH3+])C(C)C	REAL250005012741	1	35	0.0	-50.54	289.29	-1.20	-51.74
CC[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012742	0	37	-1.0	-54.44	303.58	-0.88	-55.32
CC[C@H](C)[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012742	1	38	0.0	-49.16	306.68	-0.56	-49.72
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]2C[NH2+]C[C@@H]21	REAL250005012743	0	34	0.0	-75.76	290.21	0.00	-75.76
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]1	REAL250005012744	0	36	0.0	-44.07	297.40	0.15	-43.92
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCO1	REAL250005012745	0	34	0.0	-67.26	289.72	-1.34	-68.60
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CNCCO1	REAL250005012745	1	33	-1.0	-58.19	286.54	-2.70	-60.89
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012746	0	32	0.0	-46.43	278.51	-0.78	-47.21
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]([NH3+])C1	REAL250005012747	0	33	0.0	-70.57	281.53	-1.68	-72.25
CCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012748	0	34	-1.0	-56.55	293.07	-1.75	-58.30
CCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012748	1	35	0.0	-49.80	296.16	-1.42	-51.22
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CSCN1	REAL250005012749	0	30	-1.0	-53.89	277.96	-2.10	-55.99
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CSC[NH2+]1	REAL250005012749	1	31	0.0	-46.22	279.32	-0.81	-47.03
COCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012750	0	35	-1.0	-57.45	305.24	-3.45	-60.90
COCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012750	1	36	0.0	-52.40	308.33	-3.12	-55.52
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012751	0	32	0.0	-46.98	273.71	-1.13	-48.11
CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012752	0	37	-1.0	-56.46	314.57	-0.97	-57.43
CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012752	1	38	0.0	-49.82	317.66	-0.64	-50.46
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCC[NH2+]C1	REAL250005012753	0	39	0.0	-71.12	313.90	0.60	-70.52
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005012754	0	32	0.0	-66.95	274.04	-2.28	-69.23
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]CC1	REAL250005012755	0	39	0.0	-58.14	310.19	0.37	-57.77
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]C1	REAL250005012756	0	39	0.0	-50.10	310.66	0.57	-49.53
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC[NH2+]C1	REAL250005012757	0	36	0.0	-61.43	298.19	-0.45	-61.88
CCC1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CC[NH2+]C1	REAL250005012758	0	39	0.0	-54.12	312.78	0.84	-53.28
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005012759	0	32	0.0	-47.48	272.36	-2.03	-49.51
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005012760	0	32	0.0	-47.72	272.53	-1.98	-49.70
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]([NH3+])CC1	REAL250005012761	0	39	0.0	-83.32	318.34	-0.52	-83.84
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])CC1	REAL250005012762	0	39	0.0	-64.03	310.55	-0.55	-64.58
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)C	REAL250005012763	0	38	0.0	-46.41	305.99	-0.68	-47.09
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)N=C1	REAL250005012764	0	31	-1.0	-57.41	283.36	-0.89	-58.30
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(N)CCC1	REAL250005012765	0	32	-1.0	-53.90	278.35	-1.90	-55.80
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC1	REAL250005012765	1	33	0.0	-53.51	278.59	-1.51	-55.02
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1COCCN1	REAL250005012766	0	33	-1.0	-53.94	285.81	-3.67	-57.61
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1COCC[NH2+]1	REAL250005012766	1	34	0.0	-45.04	287.61	-2.18	-47.22
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCC[NH2+]1	REAL250005012767	0	36	0.0	-50.11	296.73	-0.11	-50.22
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1COCC[NH2+]1	REAL250005012768	0	37	0.0	-44.73	305.27	-1.51	-46.24
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1COCCN1	REAL250005012768	1	36	-1.0	-52.97	302.23	-2.79	-55.76
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCCN1	REAL250005012769	0	33	-1.0	-52.47	284.41	-3.63	-56.10
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1COCC[NH2+]1	REAL250005012769	1	34	0.0	-45.04	287.60	-2.17	-47.21
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)S1	REAL250005012770	0	28	-1.0	-57.58	274.80	-1.82	-59.40
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)COCC[NH3+]	REAL250005012771	0	33	0.0	-68.36	290.45	-2.49	-70.85
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC(C)(C)[NH3+]	REAL250005012772	0	38	0.0	-68.98	312.24	-1.21	-70.19
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC(C)[NH3+]	REAL250005012773	0	35	0.0	-69.86	296.11	-1.44	-71.30
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCCC[NH2+]1	REAL250005012774	0	39	0.0	-44.63	308.46	0.63	-44.00
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC(C)(C)[NH3+]	REAL250005012775	0	35	0.0	-46.45	289.07	-1.48	-47.93
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(C[NH3+])O1	REAL250005012776	0	33	0.0	-84.42	297.10	-1.74	-86.16
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(CN)O1	REAL250005012776	1	32	-1.0	-60.24	293.63	-2.14	-62.38
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CCC(CC1)[NH2+]2	REAL250005012777	0	37	0.0	-49.94	302.99	0.13	-49.81
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(F)CC[NH2+]C1	REAL250005012778	0	33	0.0	-61.10	284.93	-0.90	-62.00
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CCN1C	REAL250005012779	0	38	0.0	-65.10	310.62	-2.57	-67.67
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012780	0	31	-1.0	-56.28	271.56	-2.51	-58.79
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012780	1	32	0.0	-49.02	273.17	-2.13	-51.15
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C1CC1	REAL250005012781	0	36	0.0	-47.65	298.78	-0.25	-47.90
COCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012782	0	32	-1.0	-52.04	286.50	-4.26	-56.30
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC12CC2	REAL250005012783	0	37	0.0	-64.63	308.38	0.33	-64.30
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(N)CC(F)F	REAL250005012784	0	31	-1.0	-51.01	285.87	-2.23	-53.24
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC(C)(C)C[NH3+]	REAL250005012785	0	38	0.0	-74.99	303.09	-0.95	-75.94
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC12CC[NH2+]C2	REAL250005012786	0	37	0.0	-61.56	310.93	0.48	-61.08
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]C1	REAL250005012787	0	33	0.0	-59.44	281.32	-1.21	-60.65
CO[C@@H](C[NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012788	0	33	0.0	-66.50	289.07	-2.74	-69.24
C#CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012789	0	31	0.0	-48.18	284.26	-0.29	-48.47
C#CCNCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012789	1	30	-1.0	-56.29	281.28	-1.67	-57.96
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC(N)=NN1C	REAL250005012790	0	32	-1.0	-52.92	288.68	-1.02	-53.94
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C(N)=C1	REAL250005012791	0	32	-1.0	-64.57	291.82	-1.57	-66.14
CCC(C)CC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012792	0	40	-1.0	-57.11	328.65	-0.59	-57.70
CCC(C)CC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012792	1	41	0.0	-51.25	330.36	-0.02	-51.27
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[NH2+]CC(C)C	REAL250005012793	0	38	0.0	-45.75	317.80	0.65	-45.10
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CCC1	REAL250005012794	0	36	0.0	-50.08	296.07	0.11	-49.97
CC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012795	0	35	0.0	-45.24	295.40	-0.30	-45.54
CCC[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012796	0	38	0.0	-44.91	316.90	0.48	-44.43
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)[NH2+]C1CC1	REAL250005012797	0	36	0.0	-43.82	304.61	0.54	-43.28
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1C[NH2+]CCO1	REAL250005012798	0	37	0.0	-75.05	308.19	-0.78	-75.83
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]C1C	REAL250005012799	0	39	0.0	-49.21	306.58	0.77	-48.44
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CC[NH2+]C1	REAL250005012800	0	36	0.0	-70.16	299.07	-0.12	-70.28
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]CCO1	REAL250005012801	0	34	0.0	-68.69	288.52	-1.22	-69.91
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNCCO1	REAL250005012801	1	33	-1.0	-57.68	285.35	-2.58	-60.26
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=CC(N)=N1	REAL250005012802	0	31	-1.0	-62.50	284.40	-0.99	-63.49
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1([NH3+])CCC1	REAL250005012803	0	36	0.0	-51.28	297.00	-0.95	-52.23
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)C[NH2+]CCO1	REAL250005012804	0	37	0.0	-50.27	302.53	-1.60	-51.87
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CNCCO1	REAL250005012804	1	36	-1.0	-53.71	299.94	-2.97	-56.68
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(N)CC1CC1	REAL250005012805	0	35	-1.0	-55.24	303.36	-0.88	-56.12
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC1CC1	REAL250005012805	1	36	0.0	-49.76	305.32	-0.52	-50.28
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1CC[NH2+]C1	REAL250005012806	0	39	0.0	-72.35	320.81	0.71	-71.64
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CN=C(N)C=N1	REAL250005012807	0	30	-1.0	-60.42	279.06	-2.86	-63.28
C=CCCCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012808	0	38	-1.0	-52.91	329.33	-0.37	-53.28
C=CCCCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012808	1	39	0.0	-49.48	330.47	-0.07	-49.55
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1C[NH2+]CCO1	REAL250005012809	0	34	0.0	-75.62	288.10	-0.80	-76.42
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CNCCO1	REAL250005012809	1	33	-1.0	-56.99	285.17	-2.64	-59.63
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC([NH3+])C(C)(C)C	REAL250005012810	0	41	0.0	-46.46	322.30	-0.30	-46.76
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCC1	REAL250005012811	0	39	0.0	-55.08	312.51	0.27	-54.81
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(N)C1CCC1	REAL250005012812	0	35	-1.0	-56.48	299.16	-1.18	-57.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCC1	REAL250005012812	1	36	0.0	-50.45	301.76	-0.74	-51.19
C[NH2+]CC(C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012813	0	35	0.0	-62.06	295.78	-0.41	-62.47
CCC([NH2+]C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012814	0	35	0.0	-46.79	292.52	-0.41	-47.20
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])C1	REAL250005012815	0	33	0.0	-70.84	280.95	-1.71	-72.55
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CCCC[NH2+]1	REAL250005012816	0	39	0.0	-52.07	309.03	0.69	-51.38
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)C[NH3+]	REAL250005012817	0	35	0.0	-68.29	290.33	-1.67	-69.96
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=C(N)C=N1	REAL250005012818	0	31	-1.0	-63.98	284.21	-1.87	-65.85
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC[NH2+]CC1	REAL250005012819	0	39	0.0	-79.45	307.29	0.84	-78.61
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C)CC[NH2+]1	REAL250005012820	0	39	0.0	-45.66	318.95	0.64	-45.02
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC[NH2+]C1	REAL250005012821	0	39	0.0	-60.27	307.47	0.49	-59.78
C[NH2+]CCCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012822	0	38	0.0	-72.73	321.38	0.50	-72.23
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(N)CCC(C)C	REAL250005012823	0	40	-1.0	-53.28	334.09	-0.43	-53.71
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CCC(C)C	REAL250005012823	1	41	0.0	-49.93	335.22	-0.12	-50.05
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCCC1C[NH3+]	REAL250005012824	0	39	0.0	-63.51	313.15	-0.51	-64.02
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)(C)C	REAL250005012825	0	41	0.0	-47.29	321.54	-0.21	-47.50
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSCN1	REAL250005012826	0	30	-1.0	-49.14	274.91	-2.17	-51.31
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CSC[NH2+]1	REAL250005012826	1	31	0.0	-44.24	277.20	-0.87	-45.11
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC1C	REAL250005012827	0	36	0.0	-47.56	299.06	-0.10	-47.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CC(N)=O	REAL250005012828	0	32	-1.0	-57.53	286.81	-6.36	-63.89
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(N)CCC(C)C1	REAL250005012829	0	38	-1.0	-55.93	310.00	-0.16	-56.09
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCC(C)C1	REAL250005012829	1	39	0.0	-56.09	316.49	-0.39	-56.48
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(N)C1CCOC1	REAL250005012830	0	36	-1.0	-50.87	305.04	-2.93	-53.80
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCOC1	REAL250005012830	1	37	0.0	-59.06	301.22	-2.46	-61.52
CC[C@H](C)[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012831	0	41	0.0	-48.69	326.14	-0.06	-48.75
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	REAL250005012832	0	34	0.0	-47.76	285.17	-3.42	-51.18
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C2NCCOC21	REAL250005012833	0	34	-1.0	-56.85	293.86	-3.02	-59.87
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C2[NH2+]CCOC21	REAL250005012833	1	35	0.0	-64.51	296.86	-1.73	-66.24
COC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012834	0	36	0.0	-46.97	305.26	-2.90	-49.87
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C2CCC[NH2+]C21	REAL250005012835	0	37	0.0	-47.98	293.93	0.95	-47.03
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(N)C1CC1	REAL250005012836	0	32	-1.0	-57.24	279.03	-1.57	-58.81
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CC1	REAL250005012836	1	33	0.0	-53.70	281.07	-1.41	-55.11
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(N)CCCC1C	REAL250005012837	0	38	-1.0	-56.40	309.22	-0.72	-57.12
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CCCC1C	REAL250005012837	1	39	0.0	-55.74	311.88	-0.53	-56.27
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]1(C)C[NH2+]C[C@H]1C	REAL250005012838	0	39	0.0	-65.36	312.65	0.07	-65.29
COC1CC(N)(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)C1	REAL250005012839	0	36	-1.0	-58.38	309.19	-2.81	-61.19
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC([NH3+])CCO1	REAL250005012840	0	37	0.0	-78.35	309.16	-1.56	-79.91
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)CC[NH3+]	REAL250005012841	0	35	0.0	-74.09	295.32	-1.66	-75.75
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC[C@H]1CCC[NH2+]1	REAL250005012842	0	39	0.0	-65.50	321.26	0.99	-64.51
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012843	0	32	0.0	-46.85	272.23	-1.08	-47.93
C[NH2+]C1(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)CC1	REAL250005012844	0	33	0.0	-51.52	286.60	-0.59	-52.11
CCCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012845	0	37	-1.0	-54.57	313.08	-0.91	-55.48
CCCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012845	1	38	0.0	-49.38	316.17	-0.58	-49.96
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC=NC(N)=C1	REAL250005012846	0	31	-1.0	-57.63	285.16	-0.95	-58.58
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@]1(N)CC[C@H](O)C1	REAL250005012847	0	36	-1.0	-56.63	303.66	-4.59	-61.22
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@]1([NH3+])CC[C@H](O)C1	REAL250005012847	1	37	0.0	-53.64	306.44	-4.32	-57.96
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(N)C1(C)CC1	REAL250005012848	0	35	-1.0	-52.13	300.44	-1.40	-53.53
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12COC(C[NH2+]1)C2	REAL250005012849	0	35	0.0	-47.65	296.03	-2.30	-49.95
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12COC(CN1)C2	REAL250005012849	1	34	-1.0	-55.33	292.05	-3.43	-58.76
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H]([NH3+])C1	REAL250005012850	0	36	0.0	-74.96	299.32	-1.06	-76.02
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]C1	REAL250005012851	0	31	0.0	-70.62	273.10	-0.97	-71.59
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CCC[NH2+]C1	REAL250005012852	0	34	0.0	-69.55	288.28	-0.02	-69.57
C=CCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012853	0	32	-1.0	-56.22	284.82	-1.98	-58.20
C=CCC([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012853	1	33	0.0	-49.78	287.90	-1.64	-51.42
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005012854	0	32	-1.0	-57.48	277.34	-5.44	-62.92
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H](N)[C@@H](C)O	REAL250005012855	0	32	-1.0	-57.48	277.34	-5.44	-62.92
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[NH2+]C1	REAL250005012856	0	36	0.0	-62.56	296.26	-0.17	-62.73
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CO[C@@H]1CC[NH2+]C1	REAL250005012857	0	37	0.0	-73.81	313.77	-0.34	-74.15
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])OC=C1	REAL250005012858	0	33	0.0	-57.49	293.50	-1.80	-59.29
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=C(CN)OC=C1	REAL250005012858	1	32	-1.0	-55.43	290.04	-2.20	-57.63
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]CC(C)C1	REAL250005012859	0	39	0.0	-54.41	310.99	0.51	-53.90
CO[C@H]1C[C@](N)(C(=O)[N-]S(=O)(=O)C2=NC=CC=C2C)C1	REAL250005012860	0	36	-1.0	-53.55	309.72	-2.64	-56.19
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[NH2+][C@@H]1C	REAL250005012861	0	39	0.0	-48.83	307.08	0.74	-48.09
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@H](C)C1	REAL250005012862	0	39	0.0	-65.92	317.19	0.53	-65.39
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CSCC[NH3+]	REAL250005012863	0	33	0.0	-80.62	301.17	-1.59	-82.21
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C1CC1	REAL250005012864	0	36	0.0	-45.73	298.28	-0.23	-45.96
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C1CC1	REAL250005012865	0	36	0.0	-46.38	302.96	-0.46	-46.84
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)[NH2+]C1	REAL250005012866	0	39	0.0	-48.90	311.76	0.76	-48.14
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=C(C[NH3+])C=CO1	REAL250005012867	0	33	0.0	-55.02	291.88	-1.86	-56.88
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CCC(C)C[NH2+]1	REAL250005012868	0	39	0.0	-49.75	310.23	0.55	-49.20
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)(N)C(C)C	REAL250005012869	0	37	-1.0	-54.24	303.38	-1.25	-55.49
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)([NH3+])C(C)C	REAL250005012869	1	38	0.0	-49.99	304.05	-1.01	-51.00
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C)C[NH2+]1	REAL250005012870	0	39	0.0	-51.63	310.70	0.52	-51.11
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCOCC[NH3+]	REAL250005012871	0	36	0.0	-73.43	311.40	-2.78	-76.21
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1[NH2+]CCC12CC2	REAL250005012872	0	37	0.0	-47.74	306.24	0.79	-46.95
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CN1C=C(N)C=N1	REAL250005012873	0	32	-1.0	-60.11	291.80	-1.90	-62.01
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CO[C@H]1CC[NH2+]C1	REAL250005012874	0	37	0.0	-74.15	315.03	-0.45	-74.60
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C=CC(C)(C)[NH3+]	REAL250005012875	0	36	0.0	-71.64	307.08	-0.97	-72.61
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC[C@H]1C[C@@H]([NH3+])C1	REAL250005012876	0	39	0.0	-78.10	324.74	-0.07	-78.17
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C[NH3+])C1	REAL250005012877	0	36	0.0	-76.21	302.35	-0.97	-77.18
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCC1	REAL250005012878	0	36	0.0	-55.27	299.04	-1.22	-56.49
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C)[NH2+]1	REAL250005012879	0	39	0.0	-43.10	317.44	0.92	-42.18
CCC([NH3+])CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012880	0	38	0.0	-68.77	314.56	-0.63	-69.40
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCC1([NH3+])CC1	REAL250005012881	0	36	0.0	-69.19	303.78	-0.60	-69.79
CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012882	0	35	0.0	-58.70	300.07	-0.24	-58.94
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H]([NH3+])C1	REAL250005012883	0	39	0.0	-74.50	317.08	-0.40	-74.90
CO[C@H](C)[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012884	0	35	-1.0	-53.88	302.51	-3.23	-57.11
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)C1CC[NH2+]C1	REAL250005012885	0	39	0.0	-60.16	315.98	0.42	-59.74
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC(C)(C)C[NH2+]1	REAL250005012886	0	39	0.0	-46.56	319.98	0.30	-46.26
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC(C)(C)C[NH2+]1	REAL250005012887	0	39	0.0	-46.52	318.87	0.48	-46.04
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CCCO1	REAL250005012888	0	37	0.0	-56.64	307.12	-2.29	-58.93
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(N)CC=CC1	REAL250005012889	0	33	-1.0	-54.12	287.09	-1.42	-55.54
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1([NH3+])CC=CC1	REAL250005012889	1	34	0.0	-51.63	289.21	-1.03	-52.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(F)CC[NH3+]	REAL250005012890	0	32	0.0	-71.83	284.62	-2.13	-73.96
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(CC[NH3+])C(C)C	REAL250005012891	0	41	0.0	-61.67	327.71	0.20	-61.47
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(N)C1CCCC1	REAL250005012892	0	38	-1.0	-56.61	312.21	-0.35	-56.96
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])C1CCCC1	REAL250005012892	1	39	0.0	-52.54	312.55	-0.02	-52.56
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NN(C)C=C1N	REAL250005012893	0	32	-1.0	-63.93	289.62	-2.14	-66.07
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]1(C)CC[C@@H]([NH3+])C1	REAL250005012894	0	39	0.0	-69.02	316.77	-0.60	-69.62
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC(C)(C)C[NH2+]1	REAL250005012895	0	39	0.0	-47.11	319.35	0.43	-46.68
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CO[C@H](C[NH3+])C1	REAL250005012896	0	37	0.0	-73.13	311.93	-2.75	-75.88
C=CC[NH2+]CCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012897	0	36	0.0	-58.17	312.87	0.32	-57.85
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCC[NH2+]C1	REAL250005012898	0	39	0.0	-56.13	314.57	0.65	-55.48
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(N)CC(C)(C)C	REAL250005012899	0	40	-1.0	-53.24	326.43	-0.24	-53.48
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C([NH3+])CC(C)(C)C	REAL250005012899	1	41	0.0	-47.53	323.81	-0.20	-47.73
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]([NH3+])C1	REAL250005012900	0	39	0.0	-73.78	317.07	-0.39	-74.17
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250005012901	0	29	-1.0	-57.17	264.20	-1.78	-58.95
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NOC(CN)=C1	REAL250005012902	0	31	-1.0	-59.55	288.18	-2.89	-62.44
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NOC(C[NH3+])=C1	REAL250005012902	1	32	0.0	-88.39	291.59	-2.51	-90.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC[C@H]1C[NH3+]	REAL250005012903	0	36	0.0	-67.70	299.24	-1.09	-68.79
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]12C[C@H]1[C@H]([NH3+])C2	REAL250005012904	0	34	0.0	-72.73	294.47	-0.95	-73.68
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250005012905	0	29	-1.0	-57.11	264.15	-1.80	-58.91
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCON	REAL250005012906	0	32	-1.0	-57.25	287.88	-2.13	-59.38
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])CC(C)C	REAL250005012907	0	41	0.0	-49.01	330.13	0.07	-48.94
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[NH2+]C[C@@H](C)O1	REAL250005012908	0	37	0.0	-52.29	304.08	-0.81	-53.10
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CNC[C@@H](C)O1	REAL250005012908	1	36	-1.0	-53.03	299.72	-2.02	-55.05
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC(C[NH3+])=NN1	REAL250005012909	0	33	0.0	-73.48	295.84	-3.62	-77.10
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=NNC(C[NH3+])=C1	REAL250005012909	1	33	0.0	-90.60	295.75	-3.61	-94.21
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC(CN)=NN1	REAL250005012909	1	32	-1.0	-52.73	292.38	-4.03	-56.76
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1CCCC[NH2+]1	REAL250005012910	0	39	0.0	-44.20	314.20	0.89	-43.31
COC[C@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012911	0	32	-1.0	-52.02	284.49	-4.14	-56.16
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]([NH3+])C(C)C	REAL250005012912	0	38	0.0	-48.63	308.13	-0.68	-49.31
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])C(C)C	REAL250005012913	0	38	0.0	-48.21	307.63	-0.67	-48.88
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]1CCCC[NH2+]1	REAL250005012914	0	39	0.0	-43.40	314.91	0.94	-42.46
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CC(C)(C1)C[NH2+]2	REAL250005012915	0	37	0.0	-49.61	309.89	0.09	-49.52
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@H]([NH3+])CC(C)C	REAL250005012916	0	41	0.0	-48.49	329.63	0.10	-48.39
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C[C@@H]1CCC[NH2+]C1	REAL250005012917	0	39	0.0	-71.66	313.95	0.62	-71.04
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)ON	REAL250005012918	0	32	-1.0	-58.78	281.79	-1.12	-59.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@]1(C)C[NH2+]C2	REAL250005012919	0	37	0.0	-71.50	306.96	0.48	-71.02
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CCOC[C@H]1[NH3+]	REAL250005012920	0	37	0.0	-51.78	297.90	-2.65	-54.43
CC[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012921	0	35	0.0	-47.18	291.47	-1.21	-48.39
CC[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012922	0	35	0.0	-48.13	290.81	-1.23	-49.36
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[C@H]1[NH3+]	REAL250005012923	0	36	0.0	-59.26	298.37	-1.07	-60.33
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C12CC([NH3+])(C1)CO2	REAL250005012924	0	35	0.0	-79.98	299.94	-3.24	-83.22
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005012925	0	28	-1.0	-49.40	259.37	-3.18	-52.58
CCOCC(N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012926	0	35	-1.0	-52.25	308.35	-3.28	-55.53
CCC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012927	0	34	-1.0	-56.38	293.06	-1.75	-58.13
CCC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1C	REAL250005012927	1	35	0.0	-49.37	294.67	-1.36	-50.73
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CC1(C)CC[NH2+]C1	REAL250005012928	0	39	0.0	-60.05	312.99	0.30	-59.75
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(F)C(C)C[NH3+]	REAL250005012929	0	35	0.0	-74.42	299.79	-1.61	-76.03
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[C@@H]([NH3+])C1(C)C	REAL250005012930	0	36	0.0	-50.04	298.71	-0.52	-50.56
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005012931	0	30	0.0	-69.43	266.21	-2.11	-71.54
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC=C[C@H]([NH3+])C1	REAL250005012932	0	37	0.0	-64.95	304.39	-0.71	-65.66
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]2C[NH2+]C[C@H]21	REAL250005012933	0	37	0.0	-77.23	303.72	0.37	-76.86
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1COC(C[NH3+])C1	REAL250005012934	0	37	0.0	-73.03	309.48	-2.74	-75.77
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1=CC[NH2+]CCC1	REAL250005012935	0	37	0.0	-75.69	303.11	0.63	-75.06
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C)CC([NH3+])C1	REAL250005012936	0	36	0.0	-71.92	302.13	-1.22	-73.14
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1CC12CC([NH3+])C2	REAL250005012937	0	37	0.0	-76.36	312.82	-0.19	-76.55
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C1(C)C	REAL250005012938	0	39	0.0	-59.81	314.36	0.21	-59.60
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(CC[NH3+])CCC1	REAL250005012939	0	39	0.0	-68.75	320.41	-0.63	-69.38
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C[NH3+])CC=CC1	REAL250005012940	0	37	0.0	-52.91	304.91	0.17	-52.74
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1CC[NH2+]C12CC2	REAL250005012941	0	37	0.0	-60.74	307.86	0.40	-60.34
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@]12C[C@@H]1[C@H]([NH3+])C2	REAL250005012942	0	34	0.0	-81.87	294.00	-1.03	-82.90
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C=CC[NH2+]C1	REAL250005012943	0	34	0.0	-63.83	287.97	-0.20	-64.03
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1NCCO[C@H]1C	REAL250005012944	0	36	-1.0	-52.78	301.87	-2.58	-55.36
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1[NH2+]CCO[C@H]1C	REAL250005012944	1	37	0.0	-45.17	304.88	-1.22	-46.39
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@H]1[NH2+][C@@H]2CC[C@H]1C2	REAL250005012945	0	37	0.0	-46.82	300.24	0.37	-46.45
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1C[NH2+]C(C)C1	REAL250005012946	0	36	0.0	-62.85	298.74	-0.20	-63.05
COC1=CC(S(=O)(=O)[N-]C(=O)C(C)N)=CC=C1Cl	REAL250005012947	0	30	-1.0	-44.58	285.83	-2.24	-46.82
COC1=CC(S(=O)(=O)[N-]C(=O)C(C)[NH3+])=CC=C1Cl	REAL250005012947	1	31	0.0	-44.90	289.44	-1.98	-46.88
COC1=CC(S(=O)(=O)[N-]C(=O)CON)=CC=C1Cl	REAL250005012948	0	28	-1.0	-46.36	278.66	-1.54	-47.90
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC=C(Cl)C(OC)=C1	REAL250005012949	0	31	0.0	-41.80	290.07	-0.62	-42.42
COC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)N)=CC=C1Cl	REAL250005012950	0	30	-1.0	-44.65	285.82	-2.24	-46.89
COC1=CC(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])=CC=C1Cl	REAL250005012950	1	31	0.0	-44.82	289.42	-1.98	-46.80
COC1=CC(S(=O)(=O)[N-]C(=O)[C@H](C)N)=CC=C1Cl	REAL250005012951	0	30	-1.0	-44.65	285.82	-2.24	-46.89
COC1=CC(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])=CC=C1Cl	REAL250005012951	1	31	0.0	-44.88	289.44	-1.98	-46.86
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)CCC[NH3+]	REAL250005012952	0	38	0.0	-76.26	319.56	-1.19	-77.45
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C(C)[NH3+]	REAL250005012953	0	35	0.0	-56.03	297.63	-2.00	-58.03
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C(C)N	REAL250005012953	1	34	-1.0	-54.46	294.31	-2.32	-56.78
CC[C@H](N)C(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012954	0	37	-1.0	-54.79	314.94	-1.49	-56.28
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012954	1	38	0.0	-54.34	316.07	-1.18	-55.52
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)CON	REAL250005012955	0	32	-1.0	-59.16	286.84	-1.56	-60.72
C[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012956	0	35	0.0	-52.99	298.24	-0.64	-53.63
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C1([NH3+])CC1	REAL250005012957	0	36	0.0	-62.59	306.87	-1.12	-63.71
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C1(N)CC1	REAL250005012957	1	35	-1.0	-56.41	303.94	-1.39	-57.80
C[NH2+]CCC(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012958	0	38	0.0	-65.90	319.79	-0.09	-65.99
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)CC(C)[NH3+]	REAL250005012959	0	38	0.0	-52.52	315.14	-1.13	-53.65
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+]	REAL250005012960	0	35	0.0	-56.04	297.63	-2.00	-58.04
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)[C@@H](C)N	REAL250005012960	1	34	-1.0	-57.54	294.02	-2.27	-59.81
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012961	0	38	0.0	-51.87	315.13	-0.13	-52.00
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+]	REAL250005012962	0	35	0.0	-55.72	297.24	-1.94	-57.66
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)[C@H](C)N	REAL250005012962	1	34	-1.0	-57.55	294.01	-2.26	-59.81
CC[NH2+]CC(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012963	0	38	0.0	-51.65	319.92	0.22	-51.43
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012964	0	38	0.0	-51.83	315.13	-0.12	-51.95
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C(C)C[NH3+]	REAL250005012965	0	38	0.0	-71.64	315.46	-1.29	-72.93
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C[C@@H](C)[NH3+]	REAL250005012966	0	38	0.0	-52.46	315.21	-1.12	-53.58
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)C[C@H](C)[NH3+]	REAL250005012967	0	38	0.0	-52.52	315.19	-1.11	-53.63
CC[C@@H](N)C(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012968	0	37	-1.0	-58.16	312.99	-1.51	-59.67
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012968	1	38	0.0	-54.29	316.07	-1.18	-55.47
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)N1CCC[C@H]1C(=O)OC	REAL250005012969	0	38	0.0	-51.88	315.13	-0.12	-52.00
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)[C@H](C)ON	REAL250005012970	0	35	-1.0	-59.21	307.52	-0.84	-60.05
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)[C@@H](C)ON	REAL250005012971	0	35	-1.0	-60.78	307.05	-0.85	-61.63
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)[C@@H](N)CF	REAL250005012972	0	34	-1.0	-51.27	300.80	-2.18	-53.45
COC(=O)[C@@H]1CCCN1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@H]1[NH3+]	REAL250005012973	0	36	0.0	-73.50	308.40	-1.21	-74.71
[NH3+]CCCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012974	0	36	0.0	-69.12	311.80	1.28	-67.84
CC(N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012975	0	32	-1.0	-51.86	286.25	0.20	-51.66
CC([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012975	1	33	0.0	-48.38	289.47	0.53	-47.85
CC[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012976	0	35	-1.0	-52.63	305.20	0.94	-51.69
CC[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012976	1	36	0.0	-47.02	308.30	1.27	-45.75
NOCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012977	0	30	-1.0	-53.34	279.08	0.90	-52.44
C[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012978	0	33	0.0	-45.60	290.48	1.82	-43.78
NC1(C(=O)[N-]S(=O)(=O)C2=CC3=CC=CC=C3C=C2)CC1	REAL250005012979	0	33	-1.0	-50.78	296.17	1.06	-49.72
C[NH2+]CCC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012980	0	36	0.0	-58.24	312.04	2.37	-55.87
CC([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012981	0	36	0.0	-46.03	307.45	1.35	-44.68
C[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012982	0	32	-1.0	-51.93	286.24	0.20	-51.73
C[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012982	1	33	0.0	-48.42	289.46	0.53	-47.89
C[NH2+][C@@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012983	0	36	0.0	-44.52	307.36	2.32	-42.20
C[C@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012984	0	32	-1.0	-52.18	286.54	0.14	-52.04
C[C@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012984	1	33	0.0	-48.41	289.46	0.53	-47.88
CC[NH2+]CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012985	0	36	0.0	-44.07	312.17	2.67	-41.40
C[NH2+]C(C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012986	0	36	0.0	-44.51	307.37	2.33	-42.18
CC(C[NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012987	0	36	0.0	-64.17	307.69	1.18	-62.99
C[C@@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012988	0	36	0.0	-45.97	307.43	1.35	-44.62
C[C@H]([NH3+])CC(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012989	0	36	0.0	-46.01	307.44	1.35	-44.66
CC[C@@H](N)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012990	0	35	-1.0	-52.63	305.22	0.94	-51.69
CC[C@@H]([NH3+])C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012990	1	36	0.0	-47.00	308.30	1.27	-45.73
C[NH2+][C@H](C)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012991	0	36	0.0	-44.52	307.36	2.32	-42.20
C[C@H](ON)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012992	0	33	-1.0	-54.78	299.28	1.60	-53.18
C[C@@H](ON)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012993	0	33	-1.0	-54.80	299.28	1.60	-53.20
N[C@@H](CF)C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012994	0	32	-1.0	-45.71	293.02	0.28	-45.43
[NH3+][C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)C1=CC2=CC=CC=C2C=C1	REAL250005012995	0	34	0.0	-65.76	300.64	1.24	-64.52
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)CCCF)=C1	REAL250005012996	0	29	-2.0	-116.92	282.51	2.95	-113.97
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=C1	REAL250005012997	0	29	-2.0	-100.88	282.50	2.96	-97.92
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCF	REAL250005012998	0	28	-2.0	-124.97	262.01	1.88	-123.09
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCF	REAL250005012999	0	31	-2.0	-119.80	281.29	1.82	-117.98
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CCCF	REAL250005013000	0	28	-2.0	-110.98	267.06	1.46	-109.52
O=C([O-])COCC(=O)[N-]S(=O)(=O)CCCF	REAL250005013001	0	26	-2.0	-115.23	259.19	0.61	-114.62
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)N=C1	REAL250005013002	0	28	-2.0	-98.80	278.53	1.04	-97.76
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CCCF)C=N1	REAL250005013003	0	28	-2.0	-100.27	278.36	1.17	-99.10
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250005013004	0	32	-2.0	-112.16	287.95	2.40	-109.76
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCF	REAL250005013005	0	34	-2.0	-119.51	291.94	2.15	-117.36
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CCCF	REAL250005013006	0	31	-2.0	-101.87	288.56	2.24	-99.63
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CCCF)CCC1	REAL250005013007	0	29	-2.0	-118.15	267.85	1.77	-116.38
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CCCF)CC=CC1	REAL250005013008	0	30	-2.0	-120.71	277.40	2.29	-118.42
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCF	REAL250005013009	0	34	-2.0	-117.92	291.47	2.14	-115.78
O=C([O-])C(C(=O)[N-]S(=O)(=O)CCCF)C1CC1	REAL250005013010	0	29	-2.0	-118.05	272.87	2.21	-115.84
O=C([O-])C1CCC(C(=O)[N-]S(=O)(=O)CCCF)CC1	REAL250005013011	0	35	-2.0	-121.46	299.52	2.86	-118.60
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCF	REAL250005013012	0	32	-2.0	-115.96	284.48	2.56	-113.40
O=C([O-])C(C(=O)[N-]S(=O)(=O)CCCF)C1CCCC1	REAL250005013013	0	35	-2.0	-123.61	308.11	3.12	-120.49
O=C([O-])CN1C=C(C(=O)[N-]S(=O)(=O)CCCF)N=N1	REAL250005013014	0	28	-2.0	-104.72	281.95	-0.49	-105.21
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CCCF)CCCO1	REAL250005013015	0	30	-2.0	-124.21	279.79	0.75	-123.46
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CCCF	REAL250005013016	0	29	-2.0	-109.63	283.43	1.05	-108.58
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCF	REAL250005013017	0	29	-2.0	-117.71	272.41	1.99	-115.72
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CCCF	REAL250005013018	0	29	-2.0	-120.32	272.13	1.84	-118.48
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CCCF)CCCC1	REAL250005013019	0	32	-2.0	-120.50	283.59	2.53	-117.97
O=C([O-])[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CCCF)C1	REAL250005013020	0	35	-2.0	-115.32	307.38	3.09	-112.23
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250005013021	0	28	-2.0	-129.50	268.81	1.27	-128.23
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250005013022	0	31	-2.0	-123.01	282.93	1.19	-121.82
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250005013023	0	28	-2.0	-115.62	273.87	0.84	-114.78
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250005013024	0	26	-2.0	-119.71	265.99	-0.01	-119.72
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250005013025	0	31	-2.0	-106.92	295.36	1.62	-105.30
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2=NOC=C2)CCC1	REAL250005013026	0	29	-2.0	-125.66	275.86	1.24	-124.42
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1=NOC=C1)C1CC1	REAL250005013027	0	29	-2.0	-125.26	278.39	1.44	-123.82
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250005013028	0	29	-2.0	-124.30	279.23	1.37	-122.93
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC1=NOC=C1	REAL250005013029	0	29	-2.0	-124.01	278.85	1.23	-122.78
CCN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=N1	REAL250005013030	0	32	-2.0	-123.38	296.70	1.49	-121.89
CCN1C=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=N1	REAL250005013031	0	32	-2.0	-110.63	301.62	0.91	-109.72
CCN1C=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C=N1	REAL250005013032	0	30	-2.0	-114.46	293.75	0.18	-114.28
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCCC2)=C1	REAL250005013033	0	33	-2.0	-119.65	298.11	4.04	-115.61
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=C1	REAL250005013034	0	33	-2.0	-103.94	297.64	4.05	-99.89
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013035	0	32	-2.0	-127.92	277.75	2.99	-124.93
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013036	0	35	-2.0	-124.82	297.03	2.93	-121.89
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013037	0	32	-2.0	-113.58	282.80	2.56	-111.02
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013038	0	30	-2.0	-117.87	274.93	1.71	-116.16
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)N=C1	REAL250005013039	0	32	-2.0	-101.62	294.28	2.14	-99.48
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCCC2)C=N1	REAL250005013040	0	32	-2.0	-103.14	293.50	2.27	-100.87
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCCC2)C1	REAL250005013041	0	36	-2.0	-117.28	302.64	3.48	-113.80
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013042	0	38	-2.0	-124.97	307.68	3.25	-121.72
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013043	0	35	-2.0	-104.24	304.30	3.35	-100.89
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCC1	REAL250005013044	0	33	-2.0	-123.00	284.19	2.96	-120.04
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CC=CC1	REAL250005013045	0	34	-2.0	-125.89	293.15	3.39	-122.50
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013046	0	38	-2.0	-123.36	307.21	3.24	-120.12
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1CCCC1)C1CC1	REAL250005013047	0	33	-2.0	-126.75	290.43	3.13	-123.62
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013048	0	36	-2.0	-122.20	299.62	3.66	-118.54
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCO1	REAL250005013049	0	34	-2.0	-130.37	294.95	1.86	-128.51
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013050	0	33	-2.0	-123.03	288.15	3.10	-119.93
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCC1	REAL250005013051	0	33	-2.0	-123.87	287.13	2.95	-120.92
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCCC2)CCCC1	REAL250005013052	0	36	-2.0	-126.01	299.06	3.52	-122.49
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250005013053	0	27	-2.0	-126.33	261.23	-0.85	-127.18
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250005013054	0	30	-2.0	-122.90	275.23	-1.03	-123.93
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250005013055	0	27	-2.0	-113.11	266.16	-1.42	-114.53
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250005013056	0	25	-2.0	-117.04	258.29	-2.15	-119.19
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)C1	REAL250005013057	0	31	-2.0	-117.05	287.15	-0.44	-117.49
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250005013058	0	30	-2.0	-104.94	287.66	-0.64	-105.58
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCC1	REAL250005013059	0	28	-2.0	-123.64	267.61	-0.97	-124.61
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CC=CC1	REAL250005013060	0	29	-2.0	-127.72	276.50	-0.59	-128.31
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CN=CC=N1)C1CC1	REAL250005013061	0	28	-2.0	-127.16	274.40	-0.82	-127.98
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250005013062	0	31	-2.0	-125.42	289.08	-0.39	-125.81
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250005013063	0	28	-2.0	-125.05	272.30	-0.96	-126.01
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CN=CC=N1	REAL250005013064	0	28	-2.0	-121.99	271.14	-1.03	-123.02
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CN=CC=N2)CCCC1	REAL250005013065	0	31	-2.0	-127.74	284.35	-0.50	-128.24
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250005013066	0	26	-2.0	-123.56	261.60	1.86	-121.70
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250005013067	0	29	-2.0	-120.46	275.73	1.64	-118.82
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250005013068	0	26	-2.0	-109.99	266.65	1.25	-108.74
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250005013069	0	24	-2.0	-114.06	258.78	0.52	-113.54
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250005013070	0	29	-2.0	-101.42	288.15	2.03	-99.39
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CSC=C2)CCC1	REAL250005013071	0	27	-2.0	-121.43	267.45	1.56	-119.87
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CSC=C1)C1CC1	REAL250005013072	0	27	-2.0	-123.20	275.87	1.86	-121.34
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250005013073	0	27	-2.0	-121.18	272.02	1.77	-119.41
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CSC=C1	REAL250005013074	0	27	-2.0	-119.58	271.62	1.64	-117.94
COCCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013075	0	36	-2.0	-124.21	324.62	-0.52	-124.73
COCCOCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013076	0	36	-2.0	-110.59	328.12	-0.16	-110.75
COCCOCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013077	0	34	-2.0	-114.56	320.25	-1.02	-115.58
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CCC2)=C1	REAL250005013078	0	33	-2.0	-118.51	302.65	4.13	-114.38
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=C1	REAL250005013079	0	33	-2.0	-102.44	302.64	4.13	-98.31
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013080	0	32	-2.0	-126.94	282.27	3.03	-123.91
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013081	0	35	-2.0	-123.07	295.69	2.74	-120.33
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013082	0	32	-2.0	-112.76	287.20	2.63	-110.13
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013083	0	30	-2.0	-117.03	279.33	1.78	-115.25
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)N=C1	REAL250005013084	0	32	-2.0	-100.88	298.69	2.21	-98.67
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CCC2)C=N1	REAL250005013085	0	32	-2.0	-101.87	298.51	2.34	-99.53
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CCC2)C1	REAL250005013086	0	36	-2.0	-115.08	308.87	3.59	-111.49
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013087	0	38	-2.0	-125.39	316.26	3.32	-122.07
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013088	0	35	-2.0	-103.39	308.70	3.42	-99.97
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCC1	REAL250005013089	0	33	-2.0	-120.98	289.19	3.03	-117.95
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CC=CC1	REAL250005013090	0	34	-2.0	-124.60	297.53	3.46	-121.14
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013091	0	38	-2.0	-120.52	309.88	3.40	-117.12
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1CCC1)C1CC1	REAL250005013092	0	33	-2.0	-124.18	295.48	3.24	-120.94
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013093	0	36	-2.0	-120.11	304.63	3.74	-116.37
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCO1	REAL250005013094	0	34	-2.0	-127.57	299.94	1.92	-125.65
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013095	0	33	-2.0	-121.59	292.54	3.17	-118.42
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCC1	REAL250005013096	0	33	-2.0	-121.86	292.12	3.02	-118.84
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CCC2)CCCC1	REAL250005013097	0	36	-2.0	-124.03	304.06	3.59	-120.44
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013098	0	27	-2.0	-116.72	267.23	2.59	-114.13
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013099	0	27	-2.0	-101.24	267.22	2.59	-98.65
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013100	0	26	-2.0	-99.64	263.25	0.67	-98.97
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013101	0	26	-2.0	-100.73	263.08	0.80	-99.93
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013102	0	30	-2.0	-112.07	272.69	2.03	-110.04
C=CCS(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005013103	0	32	-2.0	-121.79	276.65	1.78	-120.01
C=CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL250005013104	0	31	-2.0	-99.57	298.23	2.88	-96.69
C=CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL250005013105	0	31	-2.0	-111.01	298.30	2.86	-108.15
C=CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013106	0	28	-2.0	-122.51	262.12	1.92	-120.59
C=CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013107	0	32	-2.0	-116.43	272.04	1.91	-114.52
C=CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL250005013108	0	34	-2.0	-129.91	290.21	2.78	-127.13
C=CCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013109	0	33	-2.0	-122.00	284.24	2.49	-119.51
C=CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013110	0	30	-2.0	-118.30	269.20	2.20	-116.10
C=CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013111	0	33	-2.0	-125.88	292.82	2.75	-123.13
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL250005013112	0	30	-2.0	-110.35	288.62	3.24	-107.11
C=CCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013113	0	26	-2.0	-105.88	266.67	-0.85	-106.73
C=CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])C(C)(C)C1(C)C	REAL250005013114	0	36	-2.0	-122.99	304.27	2.68	-120.31
C=CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013115	0	28	-2.0	-126.29	264.51	0.38	-125.91
C=CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005013116	0	27	-2.0	-109.32	268.15	0.68	-108.64
C=CCS(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL250005013117	0	34	-2.0	-99.61	306.54	1.25	-98.36
C=CCS(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL250005013118	0	28	-2.0	-103.19	284.03	2.00	-101.19
C=CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL250005013119	0	28	-2.0	-103.57	285.59	2.29	-101.28
C=CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013120	0	30	-2.0	-122.90	268.31	2.16	-120.74
C=CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013121	0	33	-2.0	-115.26	292.09	2.72	-112.54
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005013122	0	33	-2.0	-125.63	288.51	1.09	-124.54
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005013123	0	36	-2.0	-121.04	307.66	1.06	-119.98
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005013124	0	33	-2.0	-111.72	293.43	0.70	-111.02
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005013125	0	31	-2.0	-116.06	285.56	-0.16	-116.22
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005013126	0	36	-2.0	-102.47	314.93	1.48	-100.99
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CCOC2)CCC1	REAL250005013127	0	34	-2.0	-121.43	292.03	1.07	-120.36
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1CCOC1)C1CC1	REAL250005013128	0	34	-2.0	-122.04	301.68	1.27	-120.77
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005013129	0	34	-2.0	-118.84	293.39	1.38	-117.46
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCOC1	REAL250005013130	0	34	-2.0	-121.70	296.61	1.14	-120.56
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013131	0	31	-2.0	-127.39	289.57	1.90	-125.49
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013132	0	34	-2.0	-122.08	308.85	1.84	-120.24
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013133	0	31	-2.0	-114.16	294.62	1.47	-112.69
CCOC(=O)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013134	0	29	-2.0	-118.00	286.75	0.63	-117.37
CCOC(=O)CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013135	0	34	-2.0	-104.86	316.12	2.27	-102.59
CCOC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013136	0	32	-2.0	-120.44	295.42	1.78	-118.66
CCOC(=O)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013137	0	32	-2.0	-122.73	302.89	2.07	-120.66
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013138	0	32	-2.0	-119.92	299.99	2.01	-117.91
CCOC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013139	0	32	-2.0	-122.28	299.60	1.86	-120.42
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013140	0	30	-2.0	-122.15	296.77	3.33	-118.82
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013141	0	30	-2.0	-105.50	296.76	3.34	-102.16
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250005013142	0	29	-2.0	-129.54	276.27	2.26	-127.28
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250005013143	0	32	-2.0	-123.07	295.55	2.20	-120.87
N#CCCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013144	0	29	-2.0	-115.46	281.32	1.84	-113.62
N#CCCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013145	0	27	-2.0	-119.88	273.45	0.99	-118.89
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013146	0	29	-2.0	-102.59	292.79	1.41	-101.18
N#CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013147	0	29	-2.0	-104.47	292.63	1.55	-102.92
N#CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013148	0	33	-2.0	-116.77	302.21	2.77	-114.00
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250005013149	0	35	-2.0	-124.77	310.37	2.52	-122.25
N#CCCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013150	0	32	-2.0	-106.22	302.82	2.62	-103.60
N#CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013151	0	30	-2.0	-121.08	282.12	2.15	-118.93
N#CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013152	0	31	-2.0	-123.81	291.66	2.67	-121.14
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250005013153	0	35	-2.0	-121.00	305.73	2.52	-118.48
N#CCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013154	0	30	-2.0	-123.70	289.56	2.43	-121.27
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250005013155	0	33	-2.0	-118.62	298.75	2.94	-115.68
N#CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013156	0	31	-2.0	-127.73	294.06	1.12	-126.61
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCCC#N	REAL250005013157	0	30	-2.0	-119.15	286.18	2.34	-116.81
N#CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013158	0	30	-2.0	-124.49	286.39	2.22	-122.27
N#CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013159	0	33	-2.0	-123.60	297.85	2.90	-120.70
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013160	0	32	-2.0	-117.39	284.73	2.71	-114.68
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005013161	0	35	-2.0	-112.33	298.73	2.67	-109.66
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013162	0	32	-2.0	-104.40	289.65	2.31	-102.09
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013163	0	30	-2.0	-108.46	281.78	1.46	-107.00
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013164	0	35	-2.0	-96.08	311.15	3.09	-92.99
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013165	0	33	-2.0	-113.24	290.45	2.62	-110.62
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013166	0	33	-2.0	-115.63	297.89	2.89	-112.74
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(C)(C)C#N	REAL250005013167	0	33	-2.0	-113.25	295.02	2.84	-110.41
CC(C)(C#N)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013168	0	33	-2.0	-112.97	294.63	2.69	-110.28
CC1=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=C(C)O1	REAL250005013169	0	32	-2.0	-124.72	293.47	2.53	-122.19
CC1=CC(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=C(C)O1	REAL250005013170	0	32	-2.0	-111.82	298.52	1.91	-109.91
CC1=CC(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])=C(C)O1	REAL250005013171	0	30	-2.0	-115.60	290.65	1.19	-114.41
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250005013172	0	33	-2.0	-124.28	286.69	1.21	-123.07
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250005013173	0	36	-2.0	-119.40	300.69	1.18	-118.22
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250005013174	0	33	-2.0	-110.50	291.61	0.84	-109.66
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250005013175	0	31	-2.0	-114.72	283.74	-0.01	-114.73
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250005013176	0	36	-2.0	-101.68	313.11	1.62	-100.06
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCCOC2)CCC1	REAL250005013177	0	34	-2.0	-120.08	292.16	1.20	-118.88
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1CCCOC1)C1CC1	REAL250005013178	0	34	-2.0	-120.00	295.30	1.51	-118.49
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250005013179	0	34	-2.0	-120.19	296.86	1.40	-118.79
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1CCCOC1	REAL250005013180	0	34	-2.0	-119.36	296.47	1.26	-118.10
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250005013181	0	33	-2.0	-132.08	289.51	1.57	-130.51
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250005013182	0	36	-2.0	-126.59	303.64	1.50	-125.09
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250005013183	0	33	-2.0	-117.85	294.56	1.15	-116.70
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250005013184	0	31	-2.0	-122.13	286.69	0.30	-121.83
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250005013185	0	36	-2.0	-108.29	316.06	1.93	-106.36
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CCCO2)CCC1	REAL250005013186	0	34	-2.0	-125.76	296.57	1.47	-124.29
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1CCCO1)C1CC1	REAL250005013187	0	34	-2.0	-128.68	299.07	1.74	-126.94
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250005013188	0	34	-2.0	-125.38	300.44	1.51	-123.87
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC1CCCO1	REAL250005013189	0	34	-2.0	-126.63	299.55	1.54	-125.09
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250005013190	0	31	-2.0	-127.01	288.66	2.20	-124.81
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250005013191	0	31	-2.0	-113.44	293.71	1.78	-111.66
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250005013192	0	29	-2.0	-117.40	285.84	0.93	-116.47
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2=CC=CN=C2)CCC1	REAL250005013193	0	32	-2.0	-121.32	295.70	2.18	-119.14
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1)C1CC1	REAL250005013194	0	32	-2.0	-122.66	299.55	2.52	-120.14
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250005013195	0	32	-2.0	-119.95	295.89	2.40	-117.55
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CN=C1	REAL250005013196	0	32	-2.0	-122.33	298.78	2.16	-120.17
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013197	0	27	-2.0	-126.62	270.43	-1.91	-128.53
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013198	0	27	-2.0	-109.71	270.41	-1.90	-111.61
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250005013199	0	26	-2.0	-134.68	250.05	-3.01	-137.69
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250005013200	0	29	-2.0	-125.65	264.05	-3.04	-128.69
NC(=O)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013201	0	26	-2.0	-120.50	254.98	-3.40	-123.90
NC(=O)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013202	0	24	-2.0	-125.02	247.11	-4.25	-129.27
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013203	0	26	-2.0	-107.12	266.45	-3.82	-110.94
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013204	0	26	-2.0	-108.85	266.28	-3.69	-112.54
NC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013205	0	30	-2.0	-121.78	275.89	-2.46	-124.24
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250005013206	0	32	-2.0	-127.98	279.86	-2.71	-130.69
NC(=O)CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013207	0	29	-2.0	-111.04	276.48	-2.62	-113.66
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013208	0	27	-2.0	-126.37	255.77	-3.09	-129.46
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013209	0	28	-2.0	-129.08	265.32	-2.57	-131.65
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250005013210	0	32	-2.0	-126.03	279.39	-2.72	-128.75
NC(=O)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013211	0	27	-2.0	-128.76	263.25	-2.81	-131.57
NC(=O)CS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013212	0	33	-2.0	-131.99	287.44	-2.01	-134.00
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250005013213	0	30	-2.0	-123.88	272.40	-2.30	-126.18
NC(=O)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013214	0	33	-2.0	-128.33	289.87	-1.68	-130.01
NC(=O)CS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013215	0	26	-2.0	-112.96	269.87	-5.35	-118.31
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013216	0	28	-2.0	-132.71	267.71	-4.11	-136.82
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250005013217	0	27	-2.0	-118.77	271.35	-3.81	-122.58
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(N)=O	REAL250005013218	0	27	-2.0	-125.64	260.35	-2.87	-128.51
NC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013219	0	27	-2.0	-129.57	260.05	-3.02	-132.59
NC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013220	0	30	-2.0	-128.73	271.51	-2.33	-131.06
NC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013221	0	33	-2.0	-125.07	295.29	-1.77	-126.84
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005013222	0	30	-2.0	-136.56	282.47	2.65	-133.91
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005013223	0	33	-2.0	-131.04	301.77	2.59	-128.45
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])CC1	REAL250005013224	0	30	-2.0	-122.22	287.53	2.23	-119.99
N#CC1(CS(=O)(=O)[N-]C(=O)COCC(=O)[O-])CC1	REAL250005013225	0	28	-2.0	-126.48	279.66	1.38	-125.10
N#CC1(CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])CC1	REAL250005013226	0	33	-2.0	-112.04	309.03	3.01	-109.03
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)CC1	REAL250005013227	0	31	-2.0	-127.10	288.33	2.54	-124.56
N#CC1(CS(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL250005013228	0	32	-2.0	-131.95	297.87	3.08	-128.87
N#CC1(CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)CC1	REAL250005013229	0	31	-2.0	-127.19	291.19	2.91	-124.28
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CC1	REAL250005013230	0	31	-2.0	-126.75	292.91	2.76	-123.99
N#CC1(CS(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])CC1	REAL250005013231	0	31	-2.0	-130.19	292.52	2.62	-127.57
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013232	0	32	-2.0	-118.95	291.09	3.67	-115.28
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013233	0	32	-2.0	-102.68	291.08	3.69	-98.99
CCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013234	0	31	-2.0	-127.24	270.50	2.56	-124.68
CCC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013235	0	34	-2.0	-123.70	289.66	2.53	-121.17
CCC(C)S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013236	0	31	-2.0	-112.81	275.42	2.18	-110.63
CCC(C)S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013237	0	29	-2.0	-117.01	267.55	1.32	-115.69
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013238	0	31	-2.0	-100.99	287.12	1.76	-99.23
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013239	0	31	-2.0	-101.80	286.72	1.88	-99.92
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013240	0	35	-2.0	-115.54	297.30	3.14	-112.40
CCC(C)S(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005013241	0	37	-2.0	-122.12	303.23	3.02	-119.10
CCC(C)S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013242	0	34	-2.0	-103.38	296.92	2.96	-100.42
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013243	0	32	-2.0	-121.18	277.64	2.59	-118.59
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013244	0	33	-2.0	-124.51	285.98	3.01	-121.50
CCC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013245	0	37	-2.0	-118.30	295.70	2.99	-115.31
CCC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013246	0	32	-2.0	-124.25	283.69	2.75	-121.50
CCC(C)S(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013247	0	38	-2.0	-123.73	308.10	3.57	-120.16
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013248	0	35	-2.0	-119.78	292.85	3.28	-116.50
CCC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013249	0	38	-2.0	-127.74	316.68	3.84	-123.90
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL250005013250	0	35	-2.0	-111.18	312.26	4.31	-106.87
CCC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013251	0	31	-2.0	-107.05	290.53	0.23	-106.82
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013252	0	33	-2.0	-128.02	288.38	1.47	-126.55
CCC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005013253	0	32	-2.0	-111.02	292.02	1.77	-109.25
CCC(C)S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013254	0	32	-2.0	-121.52	281.02	2.72	-118.80
CCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013255	0	32	-2.0	-122.27	280.63	2.57	-119.70
CCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013256	0	35	-2.0	-124.84	293.84	3.11	-121.73
CCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013257	0	38	-2.0	-115.99	315.20	3.77	-112.22
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013258	0	31	-2.0	-127.87	286.99	2.10	-125.77
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013259	0	34	-2.0	-122.55	306.29	2.03	-120.52
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013260	0	31	-2.0	-114.43	292.05	1.68	-112.75
COC(=O)C(C)S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013261	0	29	-2.0	-118.70	284.75	0.65	-118.05
COC(=O)C(C)S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013262	0	34	-2.0	-105.32	314.13	2.28	-103.04
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013263	0	32	-2.0	-120.07	294.63	1.89	-118.18
COC(=O)C(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013264	0	32	-2.0	-123.35	300.87	2.08	-121.27
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013265	0	32	-2.0	-120.05	297.42	2.21	-117.84
COC(=O)C(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013266	0	32	-2.0	-122.77	297.03	2.08	-120.69
CCC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=C1	REAL250005013267	0	35	-2.0	-127.38	313.37	4.38	-123.00
CCC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=C1	REAL250005013268	0	35	-2.0	-113.58	318.43	3.77	-109.81
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013269	0	29	-2.0	-118.22	270.68	0.60	-117.62
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250005013270	0	32	-2.0	-114.42	284.81	0.37	-114.05
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013271	0	29	-2.0	-105.91	275.73	-0.02	-105.93
CN1N=CC=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013272	0	27	-2.0	-109.61	267.86	-0.75	-110.36
CN1N=CC=C1S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013273	0	32	-2.0	-97.92	297.23	0.76	-97.16
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013274	0	30	-2.0	-115.23	276.58	0.26	-114.97
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013275	0	31	-2.0	-117.44	287.48	0.71	-116.73
CN1N=CC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013276	0	30	-2.0	-116.19	280.24	0.56	-115.63
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=NN1C	REAL250005013277	0	30	-2.0	-113.55	277.96	0.59	-112.96
CN1N=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013278	0	30	-2.0	-113.02	279.71	0.39	-112.63
COCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013279	0	35	-2.0	-124.69	310.59	1.60	-123.09
COCCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013280	0	38	-2.0	-121.59	329.87	1.54	-120.05
COCCCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013281	0	35	-2.0	-111.07	315.64	1.17	-109.90
COCCCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013282	0	33	-2.0	-115.29	307.77	0.32	-114.97
COCCCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013283	0	38	-2.0	-101.98	337.14	1.96	-100.02
COCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013284	0	36	-2.0	-119.76	316.43	1.48	-118.28
COCCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013285	0	36	-2.0	-119.63	321.45	1.92	-117.71
COCCCCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013286	0	36	-2.0	-119.55	321.00	1.71	-117.84
COCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013287	0	36	-2.0	-120.02	320.62	1.56	-118.46
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1(C#N)CCC1	REAL250005013288	0	33	-2.0	-134.14	298.51	3.12	-131.02
N#CC1(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])CCC1	REAL250005013289	0	33	-2.0	-119.92	303.56	2.69	-117.23
N#CC1(CS(=O)(=O)[N-]C(=O)COCC(=O)[O-])CCC1	REAL250005013290	0	31	-2.0	-124.48	295.69	1.84	-122.64
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=C1	REAL250005013291	0	35	-2.0	-128.61	315.36	4.63	-123.98
CC1=CC=CC(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=C1	REAL250005013292	0	35	-2.0	-114.53	320.29	4.23	-110.30
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNC=C2)=C1	REAL250005013293	0	27	-2.0	-119.83	272.87	0.04	-119.79
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=C1	REAL250005013294	0	27	-2.0	-105.70	272.85	0.05	-105.65
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013295	0	26	-2.0	-128.58	252.37	-0.82	-129.40
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013296	0	29	-2.0	-129.51	271.65	-1.04	-130.55
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013297	0	26	-2.0	-115.49	257.42	-1.43	-116.92
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013298	0	24	-2.0	-119.56	249.55	-2.16	-121.72
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)N=C1	REAL250005013299	0	26	-2.0	-105.12	268.90	-1.87	-106.99
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNC=C2)C=N1	REAL250005013300	0	26	-2.0	-105.54	268.73	-1.73	-107.27
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNC=C2)C1	REAL250005013301	0	30	-2.0	-119.41	278.42	-0.45	-119.86
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013302	0	32	-2.0	-129.83	282.30	-0.75	-130.58
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013303	0	29	-2.0	-107.30	278.92	-0.65	-107.95
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCC1	REAL250005013304	0	27	-2.0	-129.48	258.38	-1.15	-130.63
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CC=CC1	REAL250005013305	0	28	-2.0	-131.94	267.93	-0.62	-132.56
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013306	0	32	-2.0	-124.78	280.10	-0.59	-125.37
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=NNC=C1)C1CC1	REAL250005013307	0	27	-2.0	-128.11	263.23	-0.68	-128.79
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013308	0	30	-2.0	-127.52	280.35	-0.41	-127.93
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCO1	REAL250005013309	0	28	-2.0	-134.32	269.59	-2.10	-136.42
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013310	0	27	-2.0	-112.22	273.96	-1.88	-114.10
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013311	0	27	-2.0	-129.48	262.96	-0.93	-130.41
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNC=C1	REAL250005013312	0	27	-2.0	-125.62	262.54	-1.06	-126.68
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=NNC=C2)CCCC1	REAL250005013313	0	30	-2.0	-131.96	275.78	-0.53	-132.49
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250005013314	0	28	-2.0	-136.08	271.55	1.13	-134.95
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250005013315	0	28	-2.0	-121.77	276.60	0.52	-121.25
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=NC=CC=C1F	REAL250005013316	0	26	-2.0	-125.78	268.73	-0.21	-125.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=N1	REAL250005013317	0	31	-2.0	-123.62	287.23	1.73	-121.89
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=N1	REAL250005013318	0	31	-2.0	-110.56	292.15	1.15	-109.41
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C=N1	REAL250005013319	0	29	-2.0	-114.30	284.28	0.42	-113.88
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)C=N1	REAL250005013320	0	32	-2.0	-122.81	292.94	1.45	-121.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)C=N1	REAL250005013321	0	32	-2.0	-123.29	301.37	1.77	-121.52
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)C=N1	REAL250005013322	0	32	-2.0	-121.00	297.51	1.68	-119.32
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C=N1	REAL250005013323	0	32	-2.0	-119.00	297.14	1.55	-117.45
CC1=NC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])S1	REAL250005013324	0	28	-2.0	-121.95	279.02	0.79	-121.16
CC1=NC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])S1	REAL250005013325	0	28	-2.0	-109.04	284.07	0.17	-108.87
CC1=NC=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])S1	REAL250005013326	0	26	-2.0	-112.81	276.20	-0.55	-113.36
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250005013327	0	30	-2.0	-119.92	280.47	3.45	-116.47
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=C1	REAL250005013328	0	30	-2.0	-103.67	280.47	3.46	-100.21
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013329	0	32	-2.0	-125.17	279.05	2.33	-122.84
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013330	0	27	-2.0	-118.13	256.95	1.12	-117.01
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=C1	REAL250005013331	0	29	-2.0	-102.01	276.50	1.53	-100.48
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCC2)C=N1	REAL250005013332	0	29	-2.0	-102.84	276.33	1.66	-101.18
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250005013333	0	33	-2.0	-117.11	285.39	2.93	-114.18
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013334	0	35	-2.0	-124.91	289.70	2.65	-122.26
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013335	0	32	-2.0	-104.58	286.32	2.75	-101.83
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCC2)CCC1	REAL250005013336	0	30	-2.0	-123.57	265.56	2.28	-121.29
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCC2)CC=CC1	REAL250005013337	0	31	-2.0	-126.29	275.10	2.79	-123.50
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013338	0	35	-2.0	-120.16	285.09	2.78	-117.38
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CC1	REAL250005013339	0	30	-2.0	-124.71	269.26	2.57	-122.14
O=C([O-])C1CCC(C(=O)[N-]S(=O)(=O)C2CCC2)CC1	REAL250005013340	0	36	-2.0	-103.99	305.36	3.58	-100.41
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013341	0	33	-2.0	-124.14	287.95	2.94	-121.20
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1CCC1)C1CCCC1	REAL250005013342	0	36	-2.0	-126.25	299.80	3.66	-122.59
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=C1	REAL250005013343	0	33	-2.0	-112.66	301.87	4.10	-108.56
O=C([O-])CN1C=C(C(=O)[N-]S(=O)(=O)C2CCC2)N=N1	REAL250005013344	0	29	-2.0	-108.11	279.91	0.01	-108.10
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCO1	REAL250005013345	0	31	-2.0	-129.50	277.55	1.27	-128.23
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013346	0	30	-2.0	-111.79	281.40	1.54	-110.25
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013347	0	30	-2.0	-121.09	267.13	2.58	-118.51
O=C([O-])C=CC1=CC(C(=O)[N-]S(=O)(=O)C2CCC2)=CO1	REAL250005013348	0	31	-2.0	-105.22	297.28	2.86	-102.36
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1CCC1	REAL250005013349	0	30	-2.0	-123.20	269.86	2.34	-120.86
O=C(C=CC1=CC=C(C(=O)[O-])O1)[N-]S(=O)(=O)C1CCC1	REAL250005013350	0	31	-2.0	-105.49	298.84	3.16	-102.33
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCC2)CCCC1	REAL250005013351	0	33	-2.0	-126.60	282.96	2.89	-123.71
O=C([O-])[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CCC2)C1	REAL250005013352	0	36	-2.0	-117.21	304.60	3.57	-113.64
CC1=NN=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])S1	REAL250005013353	0	27	-2.0	-123.06	273.80	-0.47	-123.53
CC1=NN=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])S1	REAL250005013354	0	27	-2.0	-110.67	278.72	-1.05	-111.72
CC1=NN=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])S1	REAL250005013355	0	25	-2.0	-114.37	270.85	-1.77	-116.14
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013356	0	35	-2.0	-127.70	296.27	4.94	-122.76
CCC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013357	0	35	-2.0	-113.75	305.79	4.46	-109.29
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013358	0	28	-2.0	-118.57	282.02	3.51	-115.06
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013359	0	28	-2.0	-103.13	282.01	3.51	-99.62
CC#CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013360	0	30	-2.0	-121.30	275.65	2.37	-118.93
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013361	0	27	-2.0	-101.53	278.05	1.59	-99.94
CC#CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013362	0	27	-2.0	-102.75	277.88	1.72	-101.03
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013363	0	31	-2.0	-114.15	287.49	2.95	-111.20
CC#CCS(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005013364	0	33	-2.0	-122.74	294.39	2.86	-119.88
CC#CCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013365	0	30	-2.0	-104.30	288.07	2.80	-101.50
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013366	0	28	-2.0	-122.34	267.37	2.33	-120.01
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013367	0	29	-2.0	-124.95	276.91	2.84	-122.11
CC#CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013368	0	33	-2.0	-121.92	290.99	2.69	-119.23
CC#CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013369	0	28	-2.0	-124.63	274.84	2.60	-122.03
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL250005013370	0	35	-2.0	-131.41	305.01	3.70	-127.71
CC#CCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013371	0	34	-2.0	-124.18	299.03	3.41	-120.77
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013372	0	31	-2.0	-120.61	284.00	3.12	-117.49
CC#CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013373	0	34	-2.0	-127.47	307.61	3.67	-123.80
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL250005013374	0	31	-2.0	-112.39	303.41	4.16	-108.23
CC#CCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013375	0	27	-2.0	-107.68	281.46	0.07	-107.61
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013376	0	29	-2.0	-127.94	279.31	1.30	-126.64
CC#CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005013377	0	28	-2.0	-110.97	282.95	1.60	-109.37
CC#CCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013378	0	28	-2.0	-122.09	271.93	2.55	-119.54
CC#CCS(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL250005013379	0	29	-2.0	-105.23	298.82	2.92	-102.31
CC#CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013380	0	28	-2.0	-122.14	271.55	2.40	-119.74
CC#CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL250005013381	0	29	-2.0	-105.51	300.39	3.21	-102.30
CC#CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013382	0	31	-2.0	-124.64	283.10	3.08	-121.56
CC#CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013383	0	34	-2.0	-117.21	306.89	3.64	-113.57
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013384	0	28	-2.0	-115.28	281.70	3.34	-111.94
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013385	0	28	-2.0	-100.15	281.68	3.34	-96.81
C#CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013386	0	30	-2.0	-120.51	280.48	2.21	-118.30
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013387	0	27	-2.0	-98.63	277.72	1.42	-97.21
C#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013388	0	27	-2.0	-99.74	277.55	1.55	-98.19
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013389	0	31	-2.0	-112.83	286.82	2.82	-110.01
C#CCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005013390	0	33	-2.0	-122.34	295.30	2.53	-119.81
C#CCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013391	0	30	-2.0	-101.08	287.75	2.63	-98.45
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013392	0	28	-2.0	-119.06	267.05	2.15	-116.91
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013393	0	29	-2.0	-121.74	276.59	2.67	-119.07
C#CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013394	0	33	-2.0	-117.77	288.93	2.61	-115.16
C#CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013395	0	28	-2.0	-121.46	274.49	2.43	-119.03
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL250005013396	0	35	-2.0	-128.25	304.68	3.53	-124.72
C#CCCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013397	0	34	-2.0	-120.50	298.71	3.24	-117.26
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013398	0	31	-2.0	-117.42	283.67	2.95	-114.47
C#CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013399	0	34	-2.0	-124.32	307.29	3.50	-120.82
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL250005013400	0	31	-2.0	-109.31	303.09	3.99	-105.32
C#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013401	0	27	-2.0	-104.82	281.14	-0.11	-104.93
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013402	0	29	-2.0	-124.73	278.98	1.13	-123.60
C#CCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005013403	0	28	-2.0	-108.00	282.62	1.43	-106.57
C#CCCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013404	0	28	-2.0	-118.85	271.60	2.38	-116.47
C#CCCS(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL250005013405	0	29	-2.0	-101.99	298.50	2.75	-99.24
C#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013406	0	28	-2.0	-119.38	271.32	2.23	-117.15
C#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL250005013407	0	29	-2.0	-102.53	300.07	3.04	-99.49
C#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013408	0	31	-2.0	-121.40	282.78	2.91	-118.49
C#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013409	0	34	-2.0	-113.90	306.56	3.48	-110.42
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250005013410	0	31	-2.0	-131.43	288.94	2.11	-129.32
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250005013411	0	31	-2.0	-117.41	293.87	1.72	-115.69
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250005013412	0	29	-2.0	-121.21	286.00	0.87	-120.34
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=N2)CCC1	REAL250005013413	0	32	-2.0	-129.19	294.66	2.03	-127.16
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1)C1CC1	REAL250005013414	0	32	-2.0	-129.84	303.09	2.35	-127.49
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250005013415	0	32	-2.0	-126.14	298.72	2.23	-123.91
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=N1	REAL250005013416	0	32	-2.0	-125.94	298.85	2.11	-123.83
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250005013417	0	28	-2.0	-119.13	275.10	1.36	-117.77
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250005013418	0	28	-2.0	-105.45	278.60	1.72	-103.73
O=C([O-])COCC(=O)[N-]S(=O)(=O)CCC(F)(F)F	REAL250005013419	0	26	-2.0	-109.56	270.73	0.87	-108.69
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C(N)=NO1	REAL250005013420	0	30	-2.0	-114.47	276.93	0.35	-114.12
CC1=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C(N)=NO1	REAL250005013421	0	30	-2.0	-102.88	281.99	-0.26	-103.14
CC1=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C(N)=NO1	REAL250005013422	0	28	-2.0	-106.38	274.11	-0.99	-107.37
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013423	0	35	-2.0	-128.32	309.62	4.53	-123.79
CC1=CC=CC=C1CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013424	0	35	-2.0	-114.24	314.55	4.14	-110.10
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])SC=C1	REAL250005013425	0	29	-2.0	-128.48	281.22	2.62	-125.86
CC1=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])SC=C1	REAL250005013426	0	29	-2.0	-114.54	286.30	1.98	-112.56
CC1=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])SC=C1	REAL250005013427	0	27	-2.0	-118.43	278.43	1.26	-117.17
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013428	0	27	-2.0	-111.79	275.27	2.55	-109.24
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013429	0	27	-2.0	-97.61	275.26	2.56	-95.05
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC#N	REAL250005013430	0	29	-2.0	-116.14	274.05	1.43	-114.71
N#CCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013431	0	24	-2.0	-110.60	251.95	0.21	-110.39
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013432	0	26	-2.0	-95.88	271.30	0.64	-95.24
N#CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013433	0	26	-2.0	-97.46	271.13	0.77	-96.69
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013434	0	30	-2.0	-109.05	280.40	2.04	-107.01
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC#N	REAL250005013435	0	32	-2.0	-114.22	287.63	1.91	-112.31
N#CCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013436	0	29	-2.0	-98.03	281.32	1.84	-96.19
N#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013437	0	27	-2.0	-114.15	260.62	1.37	-112.78
N#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013438	0	28	-2.0	-116.80	270.16	1.89	-114.91
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC#N	REAL250005013439	0	32	-2.0	-112.70	282.50	1.82	-110.88
N#CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013440	0	27	-2.0	-114.02	265.63	1.81	-112.21
N#CCCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013441	0	33	-2.0	-115.23	292.28	2.45	-112.78
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC#N	REAL250005013442	0	30	-2.0	-112.48	277.25	2.16	-110.32
N#CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013443	0	33	-2.0	-119.49	300.86	2.72	-116.77
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)CCC#N)=C1	REAL250005013444	0	30	-2.0	-106.05	296.66	3.21	-102.84
N#CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013445	0	26	-2.0	-101.94	274.71	-0.89	-102.83
N#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013446	0	28	-2.0	-120.11	272.56	0.35	-119.76
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CCC#N	REAL250005013447	0	27	-2.0	-105.77	276.20	0.65	-105.12
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC#N	REAL250005013448	0	27	-2.0	-114.06	265.18	1.59	-112.47
N#CCCS(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL250005013449	0	28	-2.0	-99.34	292.07	1.96	-97.38
N#CCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013450	0	27	-2.0	-115.20	264.89	1.44	-113.76
N#CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL250005013451	0	28	-2.0	-99.87	293.64	2.26	-97.61
N#CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013452	0	30	-2.0	-116.32	276.35	2.13	-114.19
N#CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013453	0	33	-2.0	-110.13	300.13	2.69	-107.44
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250005013454	0	36	-2.0	-128.08	303.86	1.99	-126.09
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250005013455	0	36	-2.0	-114.03	308.91	1.57	-112.46
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1CCCOC1	REAL250005013456	0	34	-2.0	-118.30	301.04	0.72	-117.58
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013457	0	31	-2.0	-122.32	289.37	1.79	-120.53
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013458	0	34	-2.0	-118.33	303.50	1.73	-116.60
COC(=O)CCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013459	0	31	-2.0	-109.36	294.43	1.37	-107.99
COC(=O)CCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013460	0	29	-2.0	-113.14	286.56	0.52	-112.62
COC(=O)CCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013461	0	34	-2.0	-100.96	315.93	2.15	-98.81
COC(=O)CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013462	0	32	-2.0	-119.31	295.23	1.68	-117.63
COC(=O)CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013463	0	32	-2.0	-119.07	300.24	2.12	-116.95
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013464	0	32	-2.0	-119.41	299.79	1.90	-117.51
COC(=O)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013465	0	32	-2.0	-118.43	299.50	1.75	-116.68
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL250005013466	0	30	-2.0	-119.71	282.70	3.74	-115.97
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL250005013467	0	30	-2.0	-103.50	282.68	3.74	-99.76
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250005013468	0	32	-2.0	-125.00	275.76	2.36	-122.64
CC1(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])CC1	REAL250005013469	0	27	-2.0	-117.96	259.37	1.39	-116.57
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL250005013470	0	29	-2.0	-101.81	278.72	1.82	-99.99
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL250005013471	0	29	-2.0	-102.64	278.55	1.95	-100.69
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL250005013472	0	33	-2.0	-116.88	287.86	3.21	-113.67
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250005013473	0	35	-2.0	-124.65	292.12	2.93	-121.72
CC1(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])CC1	REAL250005013474	0	32	-2.0	-104.43	288.74	3.03	-101.40
CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)CC1	REAL250005013475	0	30	-2.0	-122.29	267.30	2.68	-119.61
CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL250005013476	0	31	-2.0	-125.38	278.96	2.98	-122.40
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250005013477	0	35	-2.0	-123.72	291.65	2.92	-120.80
CC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)CC1	REAL250005013478	0	30	-2.0	-123.08	273.10	2.98	-120.10
CC1(S(=O)(=O)[N-]C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL250005013479	0	36	-2.0	-103.76	307.56	3.87	-99.89
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250005013480	0	33	-2.0	-123.68	287.82	3.27	-120.41
CC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CCCC2)CC1	REAL250005013481	0	36	-2.0	-129.37	307.13	3.88	-125.49
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C2(C)CC2)=C1	REAL250005013482	0	33	-2.0	-112.49	304.09	4.39	-108.10
CC1(S(=O)(=O)[N-]C(=O)C2=CN(CC(=O)[O-])N=N2)CC1	REAL250005013483	0	29	-2.0	-108.08	282.14	0.29	-107.79
CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCO2)CC1	REAL250005013484	0	31	-2.0	-129.73	279.96	1.54	-128.19
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250005013485	0	30	-2.0	-111.51	280.49	1.69	-109.82
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CC1	REAL250005013486	0	30	-2.0	-121.59	272.14	2.75	-118.84
CC1(S(=O)(=O)[N-]C(=O)C2=COC(C=CC(=O)[O-])=C2)CC1	REAL250005013487	0	31	-2.0	-104.88	299.50	3.14	-101.74
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])CC1	REAL250005013488	0	30	-2.0	-123.19	272.23	2.63	-120.56
CC1(S(=O)(=O)[N-]C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL250005013489	0	31	-2.0	-105.30	301.06	3.46	-101.84
CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL250005013490	0	33	-2.0	-126.00	285.43	3.17	-122.83
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CCC[C@@H](C(=O)[O-])C2)CC1	REAL250005013491	0	36	-2.0	-117.17	307.03	3.85	-113.32
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013492	0	32	-2.0	-124.06	295.71	1.26	-122.80
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013493	0	32	-2.0	-111.35	300.76	0.64	-110.71
CC1=NN(C)C=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013494	0	30	-2.0	-115.22	292.89	-0.08	-115.30
CC1=CC=C(CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=C1	REAL250005013495	0	35	-2.0	-128.42	315.36	4.64	-123.78
CC1=CC=C(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=C1	REAL250005013496	0	35	-2.0	-114.40	320.29	4.24	-110.16
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2COC2)=C1	REAL250005013497	0	28	-2.0	-113.75	271.13	0.66	-113.09
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2COC2)C=C1	REAL250005013498	0	28	-2.0	-98.43	271.11	0.67	-97.76
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1COC1	REAL250005013499	0	27	-2.0	-121.46	250.40	-0.39	-121.85
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1COC1	REAL250005013500	0	30	-2.0	-114.67	264.52	-0.46	-115.13
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1COC1	REAL250005013501	0	27	-2.0	-107.97	255.46	-0.82	-108.79
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1COC1	REAL250005013502	0	25	-2.0	-112.20	247.59	-1.67	-113.87
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2COC2)N=C1	REAL250005013503	0	27	-2.0	-96.52	267.15	-1.26	-97.78
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2COC2)C=N1	REAL250005013504	0	27	-2.0	-97.97	266.98	-1.12	-99.09
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2COC2)C1	REAL250005013505	0	31	-2.0	-109.08	276.46	0.10	-108.98
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1COC1	REAL250005013506	0	33	-2.0	-119.66	284.52	-0.14	-119.80
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1COC1	REAL250005013507	0	30	-2.0	-99.18	276.96	-0.04	-99.22
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2COC2)CCC1	REAL250005013508	0	28	-2.0	-115.64	257.14	-0.37	-116.01
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2COC2)CC=CC1	REAL250005013509	0	29	-2.0	-118.31	265.39	0.04	-118.27
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1COC1	REAL250005013510	0	33	-2.0	-114.28	278.15	-0.06	-114.34
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1COC1)C1CC1	REAL250005013511	0	28	-2.0	-115.30	261.51	-0.08	-115.38
O=C([O-])C1CCC(C(=O)[N-]S(=O)(=O)C2COC2)CC1	REAL250005013512	0	34	-2.0	-119.72	289.45	0.60	-119.12
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1COC1	REAL250005013513	0	31	-2.0	-113.74	272.87	0.28	-113.46
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1COC1)C1CCCC1	REAL250005013514	0	34	-2.0	-117.77	292.25	0.82	-116.95
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C2COC2)=C1	REAL250005013515	0	31	-2.0	-106.62	292.51	1.32	-105.30
O=C([O-])CN1C=C(C(=O)[N-]S(=O)(=O)C2COC2)N=N1	REAL250005013516	0	27	-2.0	-102.66	270.57	-2.78	-105.44
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2COC2)CCCO1	REAL250005013517	0	29	-2.0	-122.02	268.40	-1.55	-123.57
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1COC1	REAL250005013518	0	28	-2.0	-106.73	271.94	-1.24	-107.97
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1COC1	REAL250005013519	0	28	-2.0	-114.63	260.59	-0.26	-114.89
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1COC1	REAL250005013520	0	28	-2.0	-117.17	260.62	-0.45	-117.62
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2COC2)CCCC1	REAL250005013521	0	31	-2.0	-118.42	273.25	0.13	-118.29
O=C([O-])[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2COC2)C1	REAL250005013522	0	34	-2.0	-111.34	295.34	0.77	-110.57
C=CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])CC1	REAL250005013523	0	33	-2.0	-128.37	297.32	3.78	-124.59
C=CCC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)CC1	REAL250005013524	0	36	-2.0	-123.07	311.40	3.71	-119.36
C=CCC1(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])CC1	REAL250005013525	0	33	-2.0	-114.11	302.33	3.35	-110.76
C=CCC1(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])CC1	REAL250005013526	0	31	-2.0	-118.46	294.46	2.50	-115.96
C=CCC1(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])CC1	REAL250005013527	0	36	-2.0	-104.55	323.83	4.13	-100.42
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)CC1	REAL250005013528	0	34	-2.0	-126.94	303.05	3.60	-123.34
C=CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL250005013529	0	35	-2.0	-124.15	299.26	5.03	-119.12
C=CCC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)CC1	REAL250005013530	0	34	-2.0	-126.13	303.48	4.84	-121.29
C=CCC1(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)CC1	REAL250005013531	0	34	-2.0	-118.47	290.03	4.48	-113.99
C=CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])CC1	REAL250005013532	0	34	-2.0	-122.90	297.17	4.53	-118.37
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])CC1	REAL250005013533	0	33	-2.0	-133.35	288.79	2.51	-130.84
COCC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)CC1	REAL250005013534	0	36	-2.0	-127.49	306.38	2.56	-124.93
COCC1(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])CC1	REAL250005013535	0	33	-2.0	-118.46	297.30	2.20	-116.26
COCC1(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])CC1	REAL250005013536	0	31	-2.0	-122.85	289.43	1.35	-121.50
COCC1(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])CC1	REAL250005013537	0	36	-2.0	-108.47	318.80	2.98	-105.49
COCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)CC1	REAL250005013538	0	34	-2.0	-124.90	293.48	2.50	-122.40
COCC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)CC1	REAL250005013539	0	34	-2.0	-124.65	295.65	3.18	-121.47
COCC1(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)CC1	REAL250005013540	0	34	-2.0	-127.47	302.66	2.73	-124.74
COCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])CC1	REAL250005013541	0	34	-2.0	-128.00	302.28	2.59	-125.41
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=NN1C	REAL250005013542	0	32	-2.0	-124.94	291.26	1.14	-123.80
CC1=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=NN1C	REAL250005013543	0	32	-2.0	-112.08	296.19	0.58	-111.50
CC1=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C=NN1C	REAL250005013544	0	30	-2.0	-115.91	288.32	-0.15	-116.06
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN=CC(C#N)=C1	REAL250005013545	0	29	-2.0	-116.68	286.36	1.54	-115.14
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=C1	REAL250005013546	0	29	-2.0	-104.09	291.41	0.93	-103.16
N#CC1=CN=CC(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])=C1	REAL250005013547	0	27	-2.0	-107.92	283.53	0.20	-107.72
CC1=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])N(C)N=C1	REAL250005013548	0	32	-2.0	-118.08	287.49	1.37	-116.71
CC1=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])N(C)N=C1	REAL250005013549	0	32	-2.0	-105.81	292.41	0.79	-105.02
CC1=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])N(C)N=C1	REAL250005013550	0	30	-2.0	-109.59	284.54	0.07	-109.52
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL250005013551	0	33	-2.0	-120.92	302.73	4.36	-116.56
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL250005013552	0	33	-2.0	-104.73	303.48	4.45	-100.28
CCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])CC1	REAL250005013553	0	32	-2.0	-130.01	282.99	3.37	-126.64
CCC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)CC1	REAL250005013554	0	35	-2.0	-124.63	296.57	3.31	-121.32
CCC1(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])CC1	REAL250005013555	0	32	-2.0	-115.46	288.06	2.95	-112.51
CCC1(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])CC1	REAL250005013556	0	30	-2.0	-119.83	280.19	2.10	-117.73
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL250005013557	0	32	-2.0	-103.58	299.46	2.30	-101.28
CCC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL250005013558	0	32	-2.0	-103.68	298.59	2.59	-101.09
CCC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL250005013559	0	36	-2.0	-117.77	309.72	3.90	-113.87
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(CC)CC1	REAL250005013560	0	38	-2.0	-126.73	312.37	3.65	-123.08
CCC1(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])CC1	REAL250005013561	0	35	-2.0	-105.68	309.56	3.73	-101.95
CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)CC1	REAL250005013562	0	33	-2.0	-124.83	288.72	3.28	-121.55
CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL250005013563	0	34	-2.0	-127.05	299.74	3.70	-123.35
CCC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C)CC1	REAL250005013564	0	38	-2.0	-124.02	310.17	3.71	-120.31
CCC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)CC1	REAL250005013565	0	33	-2.0	-127.44	295.54	3.48	-123.96
CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC2(C)C)CC1	REAL250005013566	0	36	-2.0	-125.38	308.63	3.97	-121.41
CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCO2)CC1	REAL250005013567	0	34	-2.0	-132.12	300.78	2.24	-129.88
CCC1(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)CC1	REAL250005013568	0	33	-2.0	-125.84	293.34	3.25	-122.59
CCC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])CC1	REAL250005013569	0	33	-2.0	-124.54	292.26	3.26	-121.28
CCC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL250005013570	0	36	-2.0	-127.43	305.47	3.80	-123.63
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250005013571	0	36	-2.0	-130.92	297.11	4.04	-126.88
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250005013572	0	36	-2.0	-116.06	302.04	3.64	-112.42
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1C[C@@H]2CC[C@H]1C2	REAL250005013573	0	34	-2.0	-120.42	294.17	2.79	-117.63
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005013574	0	34	-2.0	-132.82	291.69	1.54	-131.28
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005013575	0	34	-2.0	-111.06	288.92	1.18	-109.88
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1CC2CCC1O2	REAL250005013576	0	32	-2.0	-115.24	281.05	0.33	-114.91
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005013577	0	38	-2.0	-125.32	320.52	4.39	-120.93
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005013578	0	38	-2.0	-111.43	325.58	3.97	-107.46
O=C([O-])COCC(=O)[N-]S(=O)(=O)CCC1CCCC1	REAL250005013579	0	36	-2.0	-115.62	317.71	3.12	-112.50
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250005013580	0	28	-2.0	-123.11	272.87	1.10	-122.01
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250005013581	0	28	-2.0	-109.88	277.79	0.52	-109.36
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=N1	REAL250005013582	0	26	-2.0	-113.76	269.92	-0.21	-113.97
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=C1	REAL250005013583	0	29	-2.0	-134.72	274.67	2.06	-132.66
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250005013584	0	32	-2.0	-133.25	288.79	1.83	-131.42
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=C1	REAL250005013585	0	29	-2.0	-120.95	279.72	1.44	-119.51
CN1C=NC(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])=C1	REAL250005013586	0	27	-2.0	-124.78	271.85	0.72	-124.06
CN1C=NC(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])=C1	REAL250005013587	0	32	-2.0	-112.81	301.22	2.22	-110.59
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)=C1	REAL250005013588	0	30	-2.0	-134.86	280.37	1.74	-133.12
CN1C=NC(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)=C1	REAL250005013589	0	31	-2.0	-138.85	290.06	2.26	-136.59
CN1C=NC(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)=C1	REAL250005013590	0	30	-2.0	-134.50	285.36	2.20	-132.30
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN(C)C=N1	REAL250005013591	0	30	-2.0	-131.23	284.92	1.96	-129.27
CN1C=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])=C1	REAL250005013592	0	30	-2.0	-131.42	284.68	1.82	-129.60
CC1=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=CN1C	REAL250005013593	0	32	-2.0	-135.59	294.01	1.85	-133.74
CC1=NC(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=CN1C	REAL250005013594	0	32	-2.0	-122.21	299.06	1.24	-120.97
CC1=NC(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])=CN1C	REAL250005013595	0	30	-2.0	-126.12	291.19	0.51	-125.61
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013596	0	30	-2.0	-127.32	276.62	2.35	-124.97
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005013597	0	33	-2.0	-128.06	295.76	2.16	-125.90
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013598	0	30	-2.0	-113.93	281.54	1.77	-112.16
CN1C=CC=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013599	0	28	-2.0	-117.56	273.67	1.04	-116.52
CN1C=CC=C1S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013600	0	33	-2.0	-105.42	303.04	2.55	-102.87
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013601	0	31	-2.0	-122.45	279.99	2.18	-120.27
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013602	0	32	-2.0	-124.93	289.52	2.71	-122.22
CN1C=CC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013603	0	31	-2.0	-123.37	283.68	2.48	-120.89
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN1C	REAL250005013604	0	31	-2.0	-121.91	284.06	2.40	-119.51
CN1C=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013605	0	31	-2.0	-120.55	284.10	2.26	-118.29
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013606	0	31	-2.0	-124.23	281.05	2.06	-122.17
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013607	0	31	-2.0	-111.05	285.97	1.49	-109.56
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013608	0	29	-2.0	-114.81	278.10	0.76	-114.05
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013609	0	32	-2.0	-118.32	286.57	1.79	-116.53
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013610	0	32	-2.0	-122.75	290.91	1.89	-120.86
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013611	0	32	-2.0	-118.70	291.78	1.83	-116.87
CC1=CC=NC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013612	0	32	-2.0	-118.72	291.39	1.70	-117.02
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN=N1	REAL250005013613	0	27	-2.0	-127.78	261.50	-0.06	-127.84
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN=N1	REAL250005013614	0	30	-2.0	-129.79	280.66	-0.24	-130.03
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=N1	REAL250005013615	0	27	-2.0	-114.85	266.43	-0.63	-115.48
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=CN=N1	REAL250005013616	0	25	-2.0	-118.67	258.56	-1.36	-120.03
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=N2)C1	REAL250005013617	0	31	-2.0	-119.50	287.41	0.36	-119.14
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=N1	REAL250005013618	0	30	-2.0	-106.75	287.92	0.15	-106.60
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=N2)CCC1	REAL250005013619	0	28	-2.0	-128.19	267.87	-0.17	-128.36
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=N2)CC=CC1	REAL250005013620	0	29	-2.0	-126.13	276.74	0.21	-125.92
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CC=CN=N1)C1CC1	REAL250005013621	0	28	-2.0	-130.56	274.66	-0.02	-130.58
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN=N1	REAL250005013622	0	31	-2.0	-128.83	289.34	0.40	-128.43
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN=N1	REAL250005013623	0	28	-2.0	-131.61	272.55	-0.15	-131.76
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=N1	REAL250005013624	0	28	-2.0	-122.50	271.41	-0.25	-122.75
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=N2)CCCC1	REAL250005013625	0	31	-2.0	-131.62	284.61	0.29	-131.33
COCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013626	0	38	-2.0	-125.97	316.91	2.35	-123.62
COCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013627	0	38	-2.0	-111.92	321.96	1.92	-110.00
COCC(C)(C)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013628	0	36	-2.0	-116.20	314.09	1.07	-115.13
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005013629	0	34	-2.0	-129.25	289.37	4.00	-125.25
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005013630	0	34	-2.0	-116.28	293.77	3.56	-112.72
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005013631	0	32	-2.0	-120.65	285.90	2.71	-117.94
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CC3C=CC2C3)CCC1	REAL250005013632	0	35	-2.0	-123.75	294.46	4.01	-119.74
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2)C1CC1	REAL250005013633	0	35	-2.0	-128.01	303.64	4.19	-123.82
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005013634	0	35	-2.0	-125.10	299.09	4.09	-121.01
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1CC2C=CC1C2	REAL250005013635	0	35	-2.0	-123.97	299.14	4.01	-119.96
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC2)=C1	REAL250005013636	0	27	-2.0	-117.82	263.87	2.88	-114.94
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC2)C=C1	REAL250005013637	0	27	-2.0	-102.26	263.85	2.88	-99.38
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC2)N=C1	REAL250005013638	0	26	-2.0	-100.94	259.89	0.97	-99.97
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CC2)C=N1	REAL250005013639	0	26	-2.0	-101.73	259.73	1.10	-100.63
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CC2)C1	REAL250005013640	0	30	-2.0	-114.84	270.05	2.37	-112.47
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CC1	REAL250005013641	0	32	-2.0	-125.95	277.47	2.07	-123.88
O=C([O-])COC1=CC=C(C(=O)[N-]S(=O)(=O)C2CC2)C=C1	REAL250005013642	0	31	-2.0	-100.75	294.86	3.17	-97.58
O=C([O-])COC1=CC=CC(C(=O)[N-]S(=O)(=O)C2CC2)=C1	REAL250005013643	0	31	-2.0	-112.07	294.94	3.16	-108.91
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CC2)CC=CC1	REAL250005013644	0	28	-2.0	-124.24	260.13	2.13	-122.11
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CC1	REAL250005013645	0	32	-2.0	-121.31	271.10	2.14	-119.17
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CC2)CC2CCC1C2	REAL250005013646	0	34	-2.0	-131.00	286.21	3.03	-127.97
O=C([O-])C1CCC(C(=O)[N-]S(=O)(=O)C2CC2)CC1	REAL250005013647	0	33	-2.0	-102.71	288.72	3.03	-99.68
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CC1	REAL250005013648	0	30	-2.0	-120.35	265.83	2.49	-117.86
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1CC1)C1CCCC1	REAL250005013649	0	33	-2.0	-126.05	283.34	3.01	-123.04
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C2CC2)=C1	REAL250005013650	0	30	-2.0	-111.92	285.26	3.54	-108.38
O=C([O-])CN1C=C(C(=O)[N-]S(=O)(=O)C2CC2)N=N1	REAL250005013651	0	26	-2.0	-107.21	263.31	-0.56	-107.77
CC1(C)C(C)(C)C1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CC1	REAL250005013652	0	36	-2.0	-126.31	298.09	3.12	-123.19
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CC2)CCCO1	REAL250005013653	0	28	-2.0	-127.87	261.16	0.69	-127.18
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1CC1	REAL250005013654	0	27	-2.0	-110.13	264.79	0.98	-109.15
O=C([O-])CCC1CC(C(=O)[N-]S(=O)(=O)C2CC2)CO1	REAL250005013655	0	34	-2.0	-101.29	303.03	1.48	-99.81
O=C([O-])C=CC1=CC(C(=O)[N-]S(=O)(=O)C2CC2)=CO1	REAL250005013656	0	28	-2.0	-104.06	280.67	2.29	-101.77
O=C(C=CC1=CC=C(C(=O)[O-])O1)[N-]S(=O)(=O)C1CC1	REAL250005013657	0	28	-2.0	-104.83	282.23	2.60	-102.23
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CC2)CCCC1	REAL250005013658	0	30	-2.0	-124.59	266.59	2.31	-122.28
O=C([O-])[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)C2CC2)C1	REAL250005013659	0	33	-2.0	-116.51	288.74	3.03	-113.48
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)CC(F)F)=C1	REAL250005013660	0	26	-2.0	-120.43	265.13	2.35	-118.08
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=C1	REAL250005013661	0	26	-2.0	-104.20	265.12	2.36	-101.84
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013662	0	25	-2.0	-128.22	244.63	1.28	-126.94
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013663	0	28	-2.0	-118.37	256.15	1.29	-117.08
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013664	0	25	-2.0	-114.44	249.68	0.86	-113.58
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013665	0	23	-2.0	-118.96	241.81	0.01	-118.95
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=C1	REAL250005013666	0	25	-2.0	-101.98	261.15	0.43	-101.55
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC(F)F)C=N1	REAL250005013667	0	25	-2.0	-103.53	260.99	0.57	-102.96
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250005013668	0	29	-2.0	-115.49	270.57	1.79	-113.70
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013669	0	31	-2.0	-121.78	277.49	1.71	-120.07
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013670	0	28	-2.0	-105.28	271.18	1.64	-103.64
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCC1	REAL250005013671	0	26	-2.0	-121.41	250.48	1.17	-120.24
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC(F)F)CC=CC1	REAL250005013672	0	27	-2.0	-124.00	260.02	1.68	-122.32
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013673	0	31	-2.0	-117.70	269.95	1.67	-116.03
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CC1	REAL250005013674	0	26	-2.0	-123.85	257.94	1.45	-122.40
O=C([O-])C1CCC(C(=O)[N-]S(=O)(=O)CC(F)F)CC1	REAL250005013675	0	32	-2.0	-125.25	282.14	2.26	-122.99
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013676	0	29	-2.0	-119.22	267.11	1.96	-117.26
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC(F)F)C1CCCC1	REAL250005013677	0	32	-2.0	-123.33	284.58	2.58	-120.75
O=C([O-])CN1C=C(C(=O)[N-]S(=O)(=O)CC(F)F)N=N1	REAL250005013678	0	25	-2.0	-107.99	264.57	-1.09	-109.08
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCO1	REAL250005013679	0	27	-2.0	-127.53	262.41	0.14	-127.39
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013680	0	26	-2.0	-113.01	266.06	0.45	-112.56
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013681	0	26	-2.0	-120.99	255.04	1.39	-119.60
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)F	REAL250005013682	0	26	-2.0	-123.75	254.75	1.24	-122.51
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC(F)F)CCCC1	REAL250005013683	0	29	-2.0	-123.88	266.21	1.93	-121.95
O=C([O-])[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC(F)F)C1	REAL250005013684	0	32	-2.0	-118.82	290.00	2.48	-116.34
COCC(COC)S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013685	0	36	-2.0	-125.38	318.19	-0.10	-125.48
COCC(COC)S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013686	0	36	-2.0	-111.51	321.69	0.25	-111.26
COCC(COC)S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013687	0	34	-2.0	-115.54	313.96	-0.56	-116.10
COCC(CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])OC	REAL250005013688	0	36	-2.0	-129.69	315.65	-0.14	-129.83
COCC(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])OC	REAL250005013689	0	36	-2.0	-115.27	319.15	0.20	-115.07
COCC(CS(=O)(=O)[N-]C(=O)COCC(=O)[O-])OC	REAL250005013690	0	34	-2.0	-119.69	311.28	-0.65	-120.34
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250005013691	0	29	-2.0	-133.07	272.32	3.24	-129.83
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250005013692	0	32	-2.0	-129.41	286.32	3.20	-126.21
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250005013693	0	29	-2.0	-106.88	278.49	2.45	-104.43
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250005013694	0	27	-2.0	-110.96	270.62	1.60	-109.36
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250005013695	0	32	-2.0	-98.30	299.98	3.23	-95.07
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2(C(F)F)CC2)CCC1	REAL250005013696	0	30	-2.0	-120.83	276.11	3.13	-117.70
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1)C1CC1	REAL250005013697	0	30	-2.0	-130.32	285.52	3.43	-126.89
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250005013698	0	30	-2.0	-125.40	281.88	3.34	-122.06
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1(C(F)F)CC1	REAL250005013699	0	30	-2.0	-126.96	282.21	3.24	-123.72
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013700	0	29	-2.0	-128.15	270.49	2.94	-125.21
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013701	0	32	-2.0	-127.42	289.77	2.72	-124.70
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013702	0	29	-2.0	-114.11	275.54	2.32	-111.79
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013703	0	27	-2.0	-118.04	267.67	1.60	-116.44
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)C1	REAL250005013704	0	33	-2.0	-116.44	297.19	3.27	-113.17
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013705	0	35	-2.0	-129.43	304.60	3.00	-126.43
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013706	0	32	-2.0	-105.40	297.04	3.10	-102.30
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCC1	REAL250005013707	0	30	-2.0	-125.58	277.00	2.77	-122.81
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CC=CC1	REAL250005013708	0	31	-2.0	-128.67	285.88	3.15	-125.52
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013709	0	35	-2.0	-124.97	298.22	3.17	-121.80
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CC=CC=C1)C1CC1	REAL250005013710	0	30	-2.0	-125.72	281.35	3.08	-122.64
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013711	0	33	-2.0	-124.65	292.96	3.48	-121.17
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCO1	REAL250005013712	0	31	-2.0	-131.43	288.27	1.62	-129.81
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013713	0	30	-2.0	-124.53	280.39	2.84	-121.69
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=C1	REAL250005013714	0	30	-2.0	-123.68	280.46	2.71	-120.97
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=C2)CCCC1	REAL250005013715	0	33	-2.0	-128.19	292.39	3.29	-124.90
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=C1	REAL250005013716	0	32	-2.0	-127.85	291.89	3.61	-124.24
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)C=C1	REAL250005013717	0	35	-2.0	-125.36	306.01	3.39	-121.97
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=C1	REAL250005013718	0	32	-2.0	-114.14	296.94	3.00	-111.14
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C=C1	REAL250005013719	0	30	-2.0	-118.05	289.07	2.27	-115.78
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])C=C1	REAL250005013720	0	35	-2.0	-105.35	318.44	3.78	-101.57
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)C=C1	REAL250005013721	0	33	-2.0	-125.94	298.41	3.45	-122.49
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)C=C1	REAL250005013722	0	33	-2.0	-128.21	305.22	3.61	-124.60
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)C=C1	REAL250005013723	0	33	-2.0	-126.20	302.30	3.52	-122.68
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C=C1	REAL250005013724	0	33	-2.0	-124.12	301.97	3.38	-120.74
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013725	0	32	-2.0	-128.55	286.10	3.70	-124.85
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013726	0	35	-2.0	-125.94	299.47	3.30	-122.64
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013727	0	32	-2.0	-114.55	291.03	3.11	-111.44
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013728	0	30	-2.0	-118.60	283.15	2.39	-116.21
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013729	0	35	-2.0	-105.49	312.52	3.89	-101.60
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013730	0	33	-2.0	-124.76	291.82	3.42	-121.34
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013731	0	33	-2.0	-128.82	300.23	3.73	-125.09
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013732	0	33	-2.0	-124.76	296.39	3.64	-121.12
CC1=CC=CC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013733	0	33	-2.0	-123.55	295.94	3.50	-120.05
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250005013734	0	26	-2.0	-125.36	262.41	1.96	-123.40
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250005013735	0	29	-2.0	-123.98	275.96	1.53	-122.45
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250005013736	0	26	-2.0	-111.85	267.47	1.35	-110.50
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250005013737	0	24	-2.0	-115.97	259.59	0.62	-115.35
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250005013738	0	29	-2.0	-103.34	288.96	2.13	-101.21
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CS2)CCC1	REAL250005013739	0	27	-2.0	-123.52	268.27	1.65	-121.87
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CC=CS1)C1CC1	REAL250005013740	0	27	-2.0	-125.40	276.68	1.96	-123.44
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250005013741	0	27	-2.0	-123.22	272.82	1.88	-121.34
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CS1	REAL250005013742	0	27	-2.0	-121.51	272.46	1.72	-119.79
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250005013743	0	29	-2.0	-120.15	277.01	2.97	-117.18
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250005013744	0	29	-2.0	-106.74	281.94	2.39	-104.35
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=C(F)C=C1	REAL250005013745	0	27	-2.0	-110.66	274.07	1.66	-109.00
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=C1	REAL250005013746	0	35	-2.0	-129.21	307.50	4.38	-124.83
CC1=CC=C(C)C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=C1	REAL250005013747	0	35	-2.0	-115.26	312.43	3.79	-111.47
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=C1C	REAL250005013748	0	35	-2.0	-129.34	308.91	4.14	-125.20
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=C1C	REAL250005013749	0	35	-2.0	-115.49	313.96	3.53	-111.96
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C(C)=C1	REAL250005013750	0	35	-2.0	-128.89	307.10	4.53	-124.36
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C(C)=C1	REAL250005013751	0	35	-2.0	-114.92	312.03	3.96	-110.96
CS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL250005013752	0	27	-2.0	-98.43	263.95	1.42	-97.01
CS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL250005013753	0	27	-2.0	-109.94	264.02	1.40	-108.54
CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL250005013754	0	30	-2.0	-126.51	255.94	1.32	-125.19
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(C)(=O)=O)=C1	REAL250005013755	0	26	-2.0	-108.00	254.34	1.78	-106.22
CS(=O)(=O)[N-]C(=O)C1=C(COCC(=O)[O-])OC=N1	REAL250005013756	0	26	-2.0	-120.07	263.44	-3.57	-123.64
CC1(C)C(C)(C)C1(C(=O)[O-])C(=O)[N-]S(C)(=O)=O	REAL250005013757	0	32	-2.0	-121.83	268.41	1.33	-120.50
CS(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL250005013758	0	30	-2.0	-98.17	272.26	-0.21	-98.38
CS(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL250005013759	0	24	-2.0	-101.79	249.75	0.54	-101.25
CS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL250005013760	0	24	-2.0	-101.79	251.32	0.83	-100.96
CS(=O)(=O)[N-]C(=O)C1=CC=CN(CC(=O)[O-])C1=O	REAL250005013761	0	26	-2.0	-119.93	257.37	0.86	-119.07
CC(C)(C(=O)[O-])C1=CC=C(C(=O)[N-]S(C)(=O)=O)C=C1	REAL250005013762	0	32	-2.0	-105.50	286.03	2.76	-102.74
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013763	0	31	-2.0	-115.33	283.67	1.91	-113.42
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013764	0	31	-2.0	-103.51	288.72	1.30	-102.21
CC1=NOC(C)=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013765	0	29	-2.0	-107.01	280.85	0.57	-106.44
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=C(C#N)C=C1	REAL250005013766	0	30	-2.0	-119.96	291.42	3.29	-116.67
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=C1	REAL250005013767	0	30	-2.0	-106.85	296.35	2.71	-104.14
N#CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C=C1	REAL250005013768	0	28	-2.0	-110.48	288.48	1.99	-108.49
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=C1	REAL250005013769	0	32	-2.0	-128.57	291.89	3.60	-124.97
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)=C1	REAL250005013770	0	35	-2.0	-126.42	306.04	3.38	-123.04
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=C1	REAL250005013771	0	32	-2.0	-114.81	296.94	2.99	-111.82
CC1=CC=CC(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])=C1	REAL250005013772	0	30	-2.0	-118.85	289.07	2.26	-116.59
CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])=C1	REAL250005013773	0	35	-2.0	-105.95	318.44	3.77	-102.18
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)=C1	REAL250005013774	0	33	-2.0	-126.97	297.75	3.30	-123.67
CC1=CC=CC(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)=C1	REAL250005013775	0	33	-2.0	-128.90	305.21	3.60	-125.30
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)=C1	REAL250005013776	0	33	-2.0	-127.16	302.29	3.53	-123.63
CC1=CC=CC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])=C1	REAL250005013777	0	33	-2.0	-124.80	302.01	3.37	-121.43
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])S1	REAL250005013778	0	29	-2.0	-126.30	284.30	2.76	-123.54
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])S1	REAL250005013779	0	29	-2.0	-112.65	289.35	2.14	-110.51
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])S1	REAL250005013780	0	27	-2.0	-116.53	281.48	1.42	-115.11
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250005013781	0	33	-2.0	-125.57	302.52	4.10	-121.47
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250005013782	0	33	-2.0	-111.97	307.45	3.52	-108.45
O=C([O-])COCC(=O)[N-]S(=O)(=O)C=CC1=CC=CC=C1	REAL250005013783	0	31	-2.0	-115.89	299.58	2.80	-113.09
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250005013784	0	28	-2.0	-123.35	265.49	1.16	-122.19
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250005013785	0	31	-2.0	-121.61	284.77	0.95	-120.66
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250005013786	0	28	-2.0	-110.08	270.54	0.55	-109.53
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250005013787	0	26	-2.0	-113.98	262.67	-0.17	-114.15
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)C1	REAL250005013788	0	32	-2.0	-112.12	292.16	1.49	-110.63
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250005013789	0	31	-2.0	-101.85	292.04	1.33	-100.52
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCC1	REAL250005013790	0	29	-2.0	-120.27	271.34	0.85	-119.42
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CC=CC1	REAL250005013791	0	30	-2.0	-124.50	280.88	1.38	-123.12
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CC=CN=C1)C1CC1	REAL250005013792	0	29	-2.0	-121.21	275.05	1.13	-120.08
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250005013793	0	32	-2.0	-120.30	287.94	1.71	-118.59
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250005013794	0	29	-2.0	-119.71	272.71	1.18	-118.53
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CN=C1	REAL250005013795	0	29	-2.0	-119.84	275.51	0.93	-118.91
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CN=C2)CCCC1	REAL250005013796	0	32	-2.0	-122.79	288.74	1.46	-121.33
CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013797	0	32	-2.0	-116.86	297.41	3.59	-113.27
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013798	0	32	-2.0	-101.04	297.40	3.60	-97.44
CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013799	0	31	-2.0	-124.85	276.91	2.53	-122.32
CCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013800	0	34	-2.0	-116.88	288.43	2.53	-114.35
CCCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013801	0	31	-2.0	-111.10	281.96	2.10	-109.00
CCCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013802	0	29	-2.0	-115.08	274.09	1.25	-113.83
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013803	0	31	-2.0	-99.37	293.44	1.68	-97.69
CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013804	0	31	-2.0	-100.50	293.27	1.81	-98.69
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013805	0	35	-2.0	-113.98	302.57	3.07	-110.91
CCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005013806	0	37	-2.0	-121.14	306.84	2.79	-118.35
CCCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013807	0	34	-2.0	-101.93	303.46	2.88	-99.05
CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013808	0	32	-2.0	-119.75	282.76	2.41	-117.34
CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013809	0	33	-2.0	-122.38	292.30	2.93	-119.45
CCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013810	0	37	-2.0	-119.43	306.36	2.78	-116.65
CCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013811	0	32	-2.0	-119.51	287.78	2.85	-116.66
CCCCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013812	0	38	-2.0	-121.67	314.43	3.50	-118.17
CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013813	0	35	-2.0	-117.86	299.39	3.20	-114.66
CCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013814	0	38	-2.0	-121.94	316.85	3.82	-118.12
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL250005013815	0	35	-2.0	-109.79	318.80	4.25	-105.54
CCCCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013816	0	31	-2.0	-105.47	296.86	0.15	-105.32
CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013817	0	33	-2.0	-125.46	294.70	1.39	-124.07
CCCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005013818	0	32	-2.0	-109.33	298.34	1.69	-107.64
CCCCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013819	0	32	-2.0	-119.38	287.32	2.63	-116.75
CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013820	0	32	-2.0	-120.41	287.04	2.48	-117.93
CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013821	0	35	-2.0	-122.23	298.50	3.17	-119.06
CCCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013822	0	38	-2.0	-115.16	322.28	3.73	-111.43
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250005013823	0	29	-2.0	-132.17	276.09	2.96	-129.21
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250005013824	0	29	-2.0	-117.80	281.02	2.39	-115.41
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=CC=C1F	REAL250005013825	0	27	-2.0	-121.85	273.15	1.66	-120.19
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250005013826	0	32	-2.0	-127.86	293.82	3.99	-123.87
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250005013827	0	35	-2.0	-125.96	313.10	3.93	-122.03
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250005013828	0	32	-2.0	-114.01	298.87	3.57	-110.44
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250005013829	0	30	-2.0	-118.19	291.00	2.71	-115.48
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250005013830	0	35	-2.0	-104.94	320.37	4.35	-100.59
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2=CC=CC=C2)CCC1	REAL250005013831	0	33	-2.0	-123.86	300.86	3.97	-119.89
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1)C1CC1	REAL250005013832	0	33	-2.0	-127.20	308.10	4.19	-123.01
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250005013833	0	33	-2.0	-124.42	304.23	4.10	-120.32
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC1=CC=CC=C1	REAL250005013834	0	33	-2.0	-123.67	303.94	3.95	-119.72
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC(C#N)=C1	REAL250005013835	0	30	-2.0	-124.21	291.34	3.33	-120.88
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=C1	REAL250005013836	0	30	-2.0	-110.96	296.38	2.72	-108.24
N#CC1=CC=CC(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])=C1	REAL250005013837	0	28	-2.0	-114.76	288.51	1.99	-112.77
CN1C=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C=N1	REAL250005013838	0	29	-2.0	-123.38	275.16	0.63	-122.75
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250005013839	0	32	-2.0	-120.84	294.32	0.44	-120.40
CN1C=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C=N1	REAL250005013840	0	29	-2.0	-110.35	280.08	0.06	-110.29
CN1C=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])C=N1	REAL250005013841	0	27	-2.0	-114.16	272.21	-0.67	-114.83
CN1C=C(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])C=N1	REAL250005013842	0	32	-2.0	-102.27	301.58	0.84	-101.43
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)C=N1	REAL250005013843	0	30	-2.0	-119.23	280.88	0.36	-118.87
CN1C=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)C=N1	REAL250005013844	0	31	-2.0	-121.58	290.42	0.89	-120.69
CN1C=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)C=N1	REAL250005013845	0	30	-2.0	-120.03	284.62	0.65	-119.38
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CN(C)N=C1	REAL250005013846	0	30	-2.0	-117.89	282.27	0.68	-117.21
CN1C=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])C=N1	REAL250005013847	0	30	-2.0	-118.24	285.04	0.44	-117.80
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013848	0	29	-2.0	-117.63	274.47	2.80	-114.83
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013849	0	29	-2.0	-101.71	274.46	2.81	-98.90
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C(C)C	REAL250005013850	0	31	-2.0	-122.24	273.00	1.71	-120.53
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013851	0	28	-2.0	-99.93	270.25	0.93	-99.00
CC(C)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013852	0	28	-2.0	-101.02	270.08	1.07	-99.95
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013853	0	32	-2.0	-116.27	279.95	2.29	-113.98
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C(C)C	REAL250005013854	0	34	-2.0	-123.94	287.83	2.04	-121.90
CC(C)S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013855	0	31	-2.0	-102.52	280.52	2.10	-100.42
CC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013856	0	30	-2.0	-122.91	269.11	2.19	-120.72
CC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013857	0	34	-2.0	-120.44	283.44	1.99	-118.45
CC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL250005013858	0	36	-2.0	-129.98	297.21	3.05	-126.93
CC(C)S(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013859	0	35	-2.0	-122.57	291.24	2.74	-119.83
CC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013860	0	32	-2.0	-118.17	276.20	2.46	-115.71
CC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013861	0	35	-2.0	-122.62	293.92	3.02	-119.60
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)C(C)C)=C1	REAL250005013862	0	32	-2.0	-110.27	295.87	3.46	-106.81
CC(C)S(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013863	0	28	-2.0	-106.05	273.92	-0.64	-106.69
CC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])C(C)(C)C1(C)C	REAL250005013864	0	38	-2.0	-123.08	311.51	2.90	-120.18
CC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013865	0	30	-2.0	-126.52	271.51	0.64	-125.88
CC(C)S(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005013866	0	29	-2.0	-110.04	275.15	0.95	-109.09
CC(C)S(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL250005013867	0	36	-2.0	-99.96	313.54	1.51	-98.45
CC(C)S(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL250005013868	0	30	-2.0	-103.46	291.03	2.26	-101.20
CC(C)S(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL250005013869	0	30	-2.0	-103.48	292.84	2.51	-100.97
CC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013870	0	32	-2.0	-122.81	275.56	2.38	-120.43
CC(C)S(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013871	0	35	-2.0	-116.09	299.08	2.97	-113.12
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250005013872	0	38	-2.0	-127.52	312.90	4.34	-123.18
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250005013873	0	38	-2.0	-113.21	317.83	3.95	-109.26
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1CCCCC1	REAL250005013874	0	36	-2.0	-117.47	309.96	3.10	-114.37
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250005013875	0	35	-2.0	-125.83	315.45	4.73	-121.10
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CCC1=CC=CC=C1	REAL250005013876	0	35	-2.0	-111.87	320.37	4.35	-107.52
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013877	0	32	-2.0	-117.46	291.64	3.55	-113.91
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013878	0	32	-2.0	-101.65	291.64	3.56	-98.09
CC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013879	0	31	-2.0	-125.69	271.14	2.48	-123.21
CC(C)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013880	0	34	-2.0	-117.96	282.67	2.49	-115.47
CC(C)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013881	0	31	-2.0	-111.73	276.19	2.06	-109.67
CC(C)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013882	0	29	-2.0	-115.81	268.33	1.21	-114.60
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013883	0	31	-2.0	-100.02	287.67	1.63	-98.39
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013884	0	31	-2.0	-101.07	287.50	1.77	-99.30
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013885	0	35	-2.0	-112.77	297.09	2.99	-109.78
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(C)C	REAL250005013886	0	37	-2.0	-124.34	305.24	2.74	-121.60
CC(C)CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013887	0	34	-2.0	-102.60	297.70	2.84	-99.76
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013888	0	32	-2.0	-120.90	276.99	2.37	-118.53
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013889	0	33	-2.0	-123.56	286.54	2.88	-120.68
CC(C)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013890	0	37	-2.0	-117.18	296.48	2.88	-114.30
CC(C)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013891	0	32	-2.0	-123.20	284.47	2.65	-120.55
CC(C)CS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013892	0	38	-2.0	-122.51	308.66	3.45	-119.06
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013893	0	35	-2.0	-119.07	293.63	3.16	-115.91
CC(C)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013894	0	38	-2.0	-126.41	317.24	3.72	-122.69
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)CC(C)C)=C1	REAL250005013895	0	35	-2.0	-110.63	313.04	4.21	-106.42
CC(C)CS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013896	0	31	-2.0	-106.18	291.09	0.11	-106.07
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013897	0	33	-2.0	-126.73	288.93	1.34	-125.39
CC(C)CS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005013898	0	32	-2.0	-109.79	292.57	1.65	-108.14
CC(C)CS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013899	0	32	-2.0	-120.41	281.57	2.59	-117.82
CC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013900	0	32	-2.0	-120.89	281.18	2.44	-118.45
CC(C)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013901	0	35	-2.0	-123.35	292.73	3.12	-120.23
CC(C)CS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013902	0	38	-2.0	-115.85	316.51	3.68	-112.17
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250005013903	0	36	-2.0	-130.37	307.55	2.47	-127.90
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250005013904	0	36	-2.0	-116.25	312.60	2.04	-114.21
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1CCCCO1	REAL250005013905	0	34	-2.0	-120.45	304.73	1.19	-119.26
COC(=O)CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013906	0	28	-2.0	-127.55	267.71	0.98	-126.57
COC(=O)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013907	0	31	-2.0	-119.52	281.84	0.92	-118.60
COC(=O)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013908	0	28	-2.0	-113.94	272.76	0.56	-113.38
COC(=O)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013909	0	26	-2.0	-118.09	264.89	-0.29	-118.38
COC(=O)CS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013910	0	32	-2.0	-115.17	293.67	1.49	-113.68
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(=O)OC	REAL250005013911	0	34	-2.0	-121.04	300.57	1.41	-119.63
COC(=O)CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013912	0	31	-2.0	-104.91	294.26	1.34	-103.57
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013913	0	29	-2.0	-120.41	273.56	0.87	-119.54
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013914	0	30	-2.0	-122.96	283.10	1.38	-121.58
COC(=O)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013915	0	34	-2.0	-119.09	295.45	1.32	-117.77
COC(=O)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013916	0	29	-2.0	-120.27	278.59	1.31	-118.96
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013917	0	32	-2.0	-118.27	290.18	1.66	-116.61
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013918	0	30	-2.0	-126.33	285.49	-0.16	-126.49
COC(=O)CS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013919	0	29	-2.0	-119.91	278.10	1.09	-118.82
COC(=O)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013920	0	29	-2.0	-122.47	277.74	0.94	-121.53
COC(=O)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013921	0	32	-2.0	-122.80	289.29	1.62	-121.18
CCOCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013922	0	32	-2.0	-121.56	291.00	0.22	-121.34
CCOCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013923	0	35	-2.0	-114.69	300.97	1.01	-113.68
CCOCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013924	0	32	-2.0	-108.16	294.50	0.58	-107.58
CCOCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013925	0	30	-2.0	-112.12	286.62	-0.28	-112.40
CCOCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013926	0	36	-2.0	-110.87	315.07	1.55	-109.32
CCOCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005013927	0	38	-2.0	-120.61	323.55	1.26	-119.35
CCOCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013928	0	35	-2.0	-99.50	315.99	1.36	-98.14
CCOCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013929	0	33	-2.0	-117.36	295.29	0.89	-116.47
CCOCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013930	0	34	-2.0	-120.03	304.83	1.40	-118.63
CCOCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013931	0	38	-2.0	-116.23	317.18	1.34	-114.89
CCOCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013932	0	33	-2.0	-117.13	300.31	1.32	-115.81
CCOCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013933	0	36	-2.0	-116.08	311.92	1.68	-114.40
CCOCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013934	0	34	-2.0	-122.81	307.23	-0.14	-122.95
CCOCCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013935	0	33	-2.0	-117.26	299.86	1.11	-116.15
CCOCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013936	0	33	-2.0	-117.05	299.57	0.96	-116.09
CCOCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013937	0	36	-2.0	-119.79	311.03	1.64	-118.15
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013938	0	35	-2.0	-117.03	314.98	4.12	-112.91
CC(C)CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013939	0	35	-2.0	-101.23	314.97	4.12	-97.11
CC(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013940	0	34	-2.0	-125.53	296.03	2.27	-123.26
CC(C)CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013941	0	37	-2.0	-121.64	313.76	2.99	-118.65
CC(C)CCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013942	0	34	-2.0	-111.36	299.53	2.63	-108.73
CC(C)CCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013943	0	32	-2.0	-115.54	291.66	1.77	-113.77
CC(C)CCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013944	0	38	-2.0	-114.27	320.14	3.59	-110.68
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC(C)C	REAL250005013945	0	40	-2.0	-121.75	324.41	3.31	-118.44
CC(C)CCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013946	0	37	-2.0	-102.14	321.03	3.41	-98.73
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013947	0	35	-2.0	-120.20	300.33	2.94	-117.26
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013948	0	36	-2.0	-123.02	309.89	3.45	-119.57
CC(C)CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013949	0	40	-2.0	-118.88	322.21	3.39	-115.49
CC(C)CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013950	0	35	-2.0	-119.94	305.34	3.37	-116.57
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013951	0	38	-2.0	-118.54	316.96	3.73	-114.81
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013952	0	36	-2.0	-125.89	312.27	1.91	-123.98
CC(C)CCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013953	0	35	-2.0	-120.02	304.89	3.16	-116.86
CC(C)CCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013954	0	35	-2.0	-120.62	304.60	3.01	-117.61
CC(C)CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013955	0	38	-2.0	-122.89	316.06	3.69	-119.20
COCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013956	0	30	-2.0	-113.15	288.09	1.10	-112.05
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013957	0	30	-2.0	-98.53	288.08	1.11	-97.42
COCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013958	0	29	-2.0	-121.49	269.14	-0.75	-122.24
COCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013959	0	32	-2.0	-114.36	279.12	0.04	-114.32
COCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013960	0	29	-2.0	-107.70	272.64	-0.39	-108.09
COCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013961	0	27	-2.0	-111.72	264.77	-1.24	-112.96
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005013962	0	29	-2.0	-96.99	284.12	-0.82	-97.81
COCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005013963	0	29	-2.0	-98.18	283.95	-0.68	-98.86
COCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013964	0	33	-2.0	-108.75	293.53	0.54	-108.21
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCOC	REAL250005013965	0	35	-2.0	-120.25	301.69	0.29	-119.96
COCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013966	0	32	-2.0	-99.33	294.14	0.39	-98.94
COCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013967	0	30	-2.0	-117.10	273.44	-0.08	-117.18
COCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013968	0	31	-2.0	-119.68	282.98	0.43	-119.25
COCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013969	0	35	-2.0	-116.77	297.04	0.29	-116.48
COCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013970	0	30	-2.0	-119.17	280.88	0.20	-118.97
COCCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005013971	0	36	-2.0	-118.17	305.10	1.00	-117.17
COCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013972	0	33	-2.0	-115.66	290.07	0.71	-114.95
COCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005013973	0	36	-2.0	-119.03	307.53	1.32	-117.71
COCCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005013974	0	29	-2.0	-103.27	287.53	-2.34	-105.61
COCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013975	0	31	-2.0	-122.48	285.38	-1.11	-123.59
COCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005013976	0	30	-2.0	-106.22	289.02	-0.81	-107.03
COCCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013977	0	30	-2.0	-116.91	278.00	0.14	-116.77
COCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013978	0	30	-2.0	-116.88	277.71	-0.01	-116.89
COCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013979	0	33	-2.0	-119.42	289.17	0.67	-118.75
COCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005013980	0	36	-2.0	-111.68	312.95	1.23	-110.45
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013981	0	35	-2.0	-116.88	318.91	4.38	-112.50
CCCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005013982	0	35	-2.0	-101.05	318.90	4.38	-96.67
CCCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005013983	0	34	-2.0	-124.90	298.41	3.31	-121.59
CCCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005013984	0	37	-2.0	-116.90	309.92	3.31	-113.59
CCCCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005013985	0	34	-2.0	-111.12	303.46	2.88	-108.24
CCCCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005013986	0	32	-2.0	-115.28	295.59	2.03	-113.25
CCCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005013987	0	38	-2.0	-114.03	324.07	3.85	-110.18
CCCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005013988	0	40	-2.0	-123.18	332.52	3.57	-119.61
CCCCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005013989	0	37	-2.0	-101.86	324.96	3.67	-98.19
CCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005013990	0	35	-2.0	-119.66	304.26	3.19	-116.47
CCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005013991	0	36	-2.0	-122.39	313.82	3.71	-118.68
CCCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005013992	0	40	-2.0	-116.38	323.73	3.71	-112.67
CCCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005013993	0	35	-2.0	-122.02	311.70	3.47	-118.55
CCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005013994	0	38	-2.0	-117.96	320.89	3.99	-113.97
CCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005013995	0	36	-2.0	-125.59	316.20	2.17	-123.42
CCCCCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005013996	0	35	-2.0	-119.38	308.82	3.42	-115.96
CCCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005013997	0	35	-2.0	-120.45	308.54	3.27	-117.18
CCCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005013998	0	38	-2.0	-122.21	319.99	3.95	-118.26
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005013999	0	26	-2.0	-116.35	254.42	2.03	-114.32
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005014000	0	26	-2.0	-100.72	254.41	2.03	-98.69
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005014001	0	25	-2.0	-98.92	250.44	0.11	-98.81
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005014002	0	25	-2.0	-100.23	250.27	0.24	-99.99
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC	REAL250005014003	0	31	-2.0	-122.43	268.02	1.22	-121.21
CCS(=O)(=O)[N-]C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL250005014004	0	30	-2.0	-99.02	285.42	2.32	-96.70
CCS(=O)(=O)[N-]C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL250005014005	0	30	-2.0	-110.64	285.49	2.30	-108.34
CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005014006	0	31	-2.0	-118.77	263.38	1.21	-117.56
CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL250005014007	0	33	-2.0	-128.36	277.40	2.22	-126.14
CCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005014008	0	32	-2.0	-120.93	271.43	1.93	-119.00
CCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005014009	0	32	-2.0	-121.11	273.86	2.25	-118.86
CCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL250005014010	0	29	-2.0	-109.22	275.81	2.68	-106.54
CCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005014011	0	25	-2.0	-105.13	253.86	-1.42	-106.55
CCS(=O)(=O)[N-]C(=O)C1=C(COCC(=O)[O-])OC=N1	REAL250005014012	0	29	-2.0	-121.44	284.92	-2.67	-124.11
CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])C(C)(C)C1(C)C	REAL250005014013	0	35	-2.0	-123.61	289.89	2.23	-121.38
CCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005014014	0	27	-2.0	-125.00	251.70	-0.18	-125.18
CCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005014015	0	26	-2.0	-109.04	255.34	0.12	-108.92
CCS(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL250005014016	0	33	-2.0	-99.08	293.73	0.69	-98.39
CCS(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL250005014017	0	27	-2.0	-102.73	271.22	1.44	-101.29
CCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL250005014018	0	27	-2.0	-102.90	272.78	1.73	-101.17
CCS(=O)(=O)[N-]C(=O)C1=CC=CN(CC(=O)[O-])C1=O	REAL250005014019	0	29	-2.0	-121.63	278.84	1.76	-119.87
CCS(=O)(=O)[N-]C(=O)C1=CC=C(C(C)(C)C(=O)[O-])C=C1	REAL250005014020	0	35	-2.0	-107.10	309.25	3.69	-103.41
CCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005014021	0	32	-2.0	-114.72	279.29	2.16	-112.56
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014022	0	37	-2.0	-125.75	310.88	3.88	-121.87
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005014023	0	40	-2.0	-120.26	325.00	3.82	-116.44
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014024	0	37	-2.0	-111.69	315.93	3.46	-108.23
CCCC(C)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014025	0	35	-2.0	-115.99	308.06	2.61	-113.38
CCCC(C)CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005014026	0	40	-2.0	-102.48	337.43	4.24	-98.24
CCCC(C)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005014027	0	38	-2.0	-120.69	316.72	3.77	-116.92
CCCC(C)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005014028	0	38	-2.0	-120.89	321.74	4.21	-116.68
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005014029	0	38	-2.0	-120.71	321.28	3.99	-116.72
CCCC(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005014030	0	38	-2.0	-121.41	321.00	3.84	-117.57
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014031	0	37	-2.0	-127.64	308.13	3.69	-123.95
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005014032	0	40	-2.0	-119.57	318.00	3.70	-115.87
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014033	0	37	-2.0	-113.32	313.05	3.30	-110.02
CCC(CC)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014034	0	35	-2.0	-117.59	305.18	2.45	-115.14
CCC(CC)CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005014035	0	40	-2.0	-103.94	334.55	4.08	-99.86
CCC(CC)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005014036	0	38	-2.0	-122.76	313.85	3.61	-119.15
CCC(CC)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005014037	0	38	-2.0	-125.94	322.27	3.92	-122.02
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005014038	0	38	-2.0	-121.96	313.49	3.75	-118.21
CCC(CC)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005014039	0	38	-2.0	-121.85	313.12	3.60	-118.25
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250005014040	0	30	-2.0	-118.03	286.01	3.59	-114.44
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=C1	REAL250005014041	0	30	-2.0	-102.15	285.99	3.59	-98.56
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014042	0	32	-2.0	-120.27	279.63	2.45	-117.82
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014043	0	27	-2.0	-116.36	262.69	1.24	-115.12
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=C1	REAL250005014044	0	29	-2.0	-100.34	282.03	1.67	-98.67
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)CC2CC2)C=N1	REAL250005014045	0	29	-2.0	-101.41	281.87	1.80	-99.61
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250005014046	0	33	-2.0	-114.76	292.21	3.05	-111.71
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014047	0	35	-2.0	-124.67	299.62	2.78	-121.89
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014048	0	32	-2.0	-103.09	292.06	2.88	-100.21
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CC2)CCC1	REAL250005014049	0	30	-2.0	-120.62	272.02	2.56	-118.06
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CC2)CC=CC1	REAL250005014050	0	31	-2.0	-124.02	280.90	2.92	-121.10
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014051	0	35	-2.0	-119.88	293.24	2.86	-117.02
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CC1	REAL250005014052	0	30	-2.0	-121.12	276.37	2.83	-118.29
O=C([O-])C1CCC(C(=O)[N-]S(=O)(=O)CC2CC2)CC1	REAL250005014053	0	36	-2.0	-102.51	310.88	3.73	-98.78
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014054	0	33	-2.0	-121.92	293.49	3.08	-118.84
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC1CC1)C1CCCC1	REAL250005014055	0	36	-2.0	-127.10	310.97	3.71	-123.39
CC1=CC(C(=O)[O-])=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=C1	REAL250005014056	0	33	-2.0	-111.05	307.40	4.24	-106.81
O=C([O-])CN1C=C(C(=O)[N-]S(=O)(=O)CC2CC2)N=N1	REAL250005014057	0	29	-2.0	-106.48	285.45	0.15	-106.33
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCO1	REAL250005014058	0	31	-2.0	-128.35	282.74	1.44	-126.91
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014059	0	30	-2.0	-110.35	286.94	1.68	-108.67
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014060	0	30	-2.0	-120.86	275.92	2.63	-118.23
O=C([O-])C=CC1=CC(C(=O)[N-]S(=O)(=O)CC2CC2)=CO1	REAL250005014061	0	31	-2.0	-103.79	302.81	3.00	-100.79
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC1CC1	REAL250005014062	0	30	-2.0	-121.26	275.48	2.48	-118.78
O=C(C=CC1=CC=C(C(=O)[O-])O1)[N-]S(=O)(=O)CC1CC1	REAL250005014063	0	31	-2.0	-104.01	304.38	3.30	-100.71
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC2CC2)CCCC1	REAL250005014064	0	33	-2.0	-124.32	288.75	3.01	-121.31
O=C([O-])[C@@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)CC2CC2)C1	REAL250005014065	0	36	-2.0	-115.50	310.34	3.70	-111.80
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005014066	0	35	-2.0	-119.60	309.19	4.36	-115.24
CCC(CC)S(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005014067	0	35	-2.0	-103.32	308.75	4.36	-98.96
CCC(CC)S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014068	0	34	-2.0	-128.27	288.26	3.28	-124.99
CCC(CC)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005014069	0	37	-2.0	-125.11	307.97	3.23	-121.88
CCC(CC)S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014070	0	34	-2.0	-113.83	293.74	2.88	-110.95
CCC(CC)S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014071	0	32	-2.0	-118.17	285.44	2.00	-116.17
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005014072	0	38	-2.0	-116.83	313.90	3.80	-113.03
CCC(CC)S(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005014073	0	40	-2.0	-127.50	322.37	3.53	-123.97
CCC(CC)S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005014074	0	37	-2.0	-104.35	315.24	3.66	-100.69
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005014075	0	35	-2.0	-123.69	294.54	3.18	-120.51
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005014076	0	36	-2.0	-126.34	304.09	3.70	-122.64
CCC(CC)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005014077	0	40	-2.0	-123.77	318.13	3.55	-120.22
CCC(CC)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005014078	0	35	-2.0	-123.39	299.55	3.61	-119.78
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005014079	0	38	-2.0	-121.53	310.74	3.95	-117.58
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005014080	0	36	-2.0	-129.36	306.47	2.16	-127.20
CCC(CC)S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005014081	0	35	-2.0	-123.38	299.10	3.40	-119.98
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005014082	0	35	-2.0	-123.29	298.72	3.26	-120.03
CCC(CC)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005014083	0	38	-2.0	-125.89	310.27	3.94	-121.95
COCC(C)S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014084	0	32	-2.0	-122.06	286.20	0.91	-121.15
COCC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005014085	0	35	-2.0	-119.28	305.36	0.88	-118.40
COCC(C)S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014086	0	32	-2.0	-108.60	291.38	0.48	-108.12
COCC(C)S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014087	0	30	-2.0	-112.70	283.25	-0.33	-113.03
COCC(C)S(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005014088	0	36	-2.0	-110.89	312.76	1.47	-109.42
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C(C)COC	REAL250005014089	0	38	-2.0	-118.37	319.19	1.33	-117.04
COCC(C)S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005014090	0	35	-2.0	-99.82	312.62	1.30	-98.52
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005014091	0	33	-2.0	-117.05	293.12	0.92	-116.13
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005014092	0	34	-2.0	-120.01	301.46	1.35	-118.66
COCC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005014093	0	38	-2.0	-114.02	311.40	1.33	-112.69
COCC(C)S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005014094	0	33	-2.0	-117.19	296.97	1.26	-115.93
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005014095	0	36	-2.0	-116.21	308.80	1.58	-114.63
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005014096	0	34	-2.0	-123.31	303.86	-0.19	-123.50
COCC(C)S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005014097	0	33	-2.0	-117.29	296.48	1.05	-116.24
COCC(C)S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005014098	0	33	-2.0	-117.71	296.19	0.90	-116.81
COCC(C)S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005014099	0	36	-2.0	-120.27	309.32	1.45	-118.82
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2CCOC2)=C1	REAL250005014100	0	31	-2.0	-118.83	288.76	1.46	-117.37
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2CCOC2)C=C1	REAL250005014101	0	31	-2.0	-102.82	288.75	1.46	-101.36
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014102	0	30	-2.0	-123.06	267.72	0.37	-122.69
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014103	0	33	-2.0	-117.33	281.85	0.31	-117.02
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014104	0	30	-2.0	-109.56	272.78	-0.05	-109.61
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014105	0	28	-2.0	-113.53	264.90	-0.90	-114.43
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2CCOC2)C1	REAL250005014106	0	34	-2.0	-115.21	294.96	0.91	-114.30
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014107	0	36	-2.0	-117.03	298.77	0.85	-116.18
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014108	0	33	-2.0	-100.62	294.27	0.73	-99.89
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCC1	REAL250005014109	0	31	-2.0	-119.46	273.98	0.35	-119.11
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CC=CC1	REAL250005014110	0	32	-2.0	-120.53	284.67	0.70	-119.83
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014111	0	36	-2.0	-116.97	295.46	0.71	-116.26
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1CCOC1)C1CC1	REAL250005014112	0	31	-2.0	-125.47	282.52	0.59	-124.88
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014113	0	34	-2.0	-118.69	290.74	1.08	-117.61
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCO1	REAL250005014114	0	32	-2.0	-127.65	285.49	-0.69	-128.34
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014115	0	31	-2.0	-120.24	278.66	0.50	-119.74
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1CCOC1	REAL250005014116	0	31	-2.0	-118.85	278.03	0.35	-118.50
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2CCOC2)CCCC1	REAL250005014117	0	34	-2.0	-120.92	291.23	0.89	-120.03
COC(=O)CCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014118	0	34	-2.0	-131.32	310.87	2.56	-128.76
COC(=O)CCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014119	0	34	-2.0	-117.34	315.93	2.14	-115.20
COC(=O)CCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014120	0	32	-2.0	-121.65	308.06	1.28	-120.37
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250005014121	0	28	-2.0	-132.26	267.08	1.01	-131.25
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250005014122	0	31	-2.0	-132.39	286.37	0.79	-131.60
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250005014123	0	28	-2.0	-118.19	272.14	0.40	-117.79
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250005014124	0	26	-2.0	-122.14	264.27	-0.33	-122.47
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)C1	REAL250005014125	0	32	-2.0	-120.46	291.93	1.43	-119.03
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250005014126	0	31	-2.0	-109.76	293.63	1.18	-108.58
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCC1	REAL250005014127	0	29	-2.0	-132.65	272.94	0.71	-131.94
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CC=CC1	REAL250005014128	0	30	-2.0	-134.93	282.47	1.23	-133.70
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=CC=CC=N1)C1CC1	REAL250005014129	0	29	-2.0	-132.28	277.95	1.15	-131.13
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250005014130	0	32	-2.0	-130.45	294.27	1.48	-128.97
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250005014131	0	29	-2.0	-131.26	276.74	0.97	-130.29
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=CC=CC=N1	REAL250005014132	0	29	-2.0	-128.65	277.10	0.77	-127.88
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=CC=CC=N2)CCCC1	REAL250005014133	0	32	-2.0	-135.09	290.33	1.32	-133.77
CCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005014134	0	29	-2.0	-116.64	275.92	2.81	-113.83
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005014135	0	29	-2.0	-100.94	275.90	2.82	-98.12
CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005014136	0	31	-2.0	-116.66	266.94	1.75	-114.91
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005014137	0	28	-2.0	-99.26	271.94	0.90	-98.36
CCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005014138	0	28	-2.0	-100.33	271.77	1.03	-99.30
CCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005014139	0	32	-2.0	-113.94	281.04	2.30	-111.64
CCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005014140	0	34	-2.0	-120.93	285.34	2.01	-118.92
CCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005014141	0	31	-2.0	-101.92	281.97	2.10	-99.82
CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005014142	0	30	-2.0	-122.20	270.81	2.15	-120.05
CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005014143	0	34	-2.0	-119.40	284.88	2.00	-117.40
CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC2CCC1C2	REAL250005014144	0	36	-2.0	-129.05	298.90	3.01	-126.04
CCCS(=O)(=O)[N-]C(=O)C1CCC(C(=O)[O-])CC1	REAL250005014145	0	35	-2.0	-121.50	292.93	2.71	-118.79
CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005014146	0	32	-2.0	-117.81	277.89	2.42	-115.39
CCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CCCC1	REAL250005014147	0	35	-2.0	-121.72	295.36	3.04	-118.68
CCCS(=O)(=O)[N-]C(=O)C1=CC(C)=CC(C(=O)[O-])=C1	REAL250005014148	0	32	-2.0	-109.76	297.31	3.47	-106.29
CCCS(=O)(=O)[N-]C(=O)C1=CN(CC(=O)[O-])N=N1	REAL250005014149	0	28	-2.0	-105.36	275.36	-0.63	-105.99
CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])C(C)(C)C1(C)C	REAL250005014150	0	38	-2.0	-124.31	311.39	3.02	-121.29
CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005014151	0	30	-2.0	-125.52	273.20	0.61	-124.91
CCCS(=O)(=O)[N-]C(=O)C1=CC(C(=O)[O-])=NN1C	REAL250005014152	0	29	-2.0	-109.16	276.84	0.91	-108.25
CCCS(=O)(=O)[N-]C(=O)C1COC(CCC(=O)[O-])C1	REAL250005014153	0	36	-2.0	-99.28	315.23	1.48	-97.80
CCCS(=O)(=O)[N-]C(=O)C1=COC(C=CC(=O)[O-])=C1	REAL250005014154	0	30	-2.0	-102.68	292.72	2.22	-100.46
CCCS(=O)(=O)[N-]C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL250005014155	0	30	-2.0	-102.88	294.28	2.52	-100.36
CCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005014156	0	32	-2.0	-122.02	277.00	2.39	-119.63
CCCS(=O)(=O)[N-]C(=O)[C@H]1CCC[C@@H](C(=O)[O-])C1	REAL250005014157	0	35	-2.0	-115.08	300.78	2.95	-112.13
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250005014158	0	25	-2.0	-117.19	251.19	1.45	-115.74
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250005014159	0	28	-2.0	-112.57	270.47	1.39	-111.18
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250005014160	0	25	-2.0	-104.59	256.24	1.02	-103.57
O=C([O-])COCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250005014161	0	23	-2.0	-108.83	248.37	0.17	-108.66
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250005014162	0	28	-2.0	-96.02	277.74	1.81	-94.21
O=C([O-])C1(C(=O)[N-]S(=O)(=O)CC(F)(F)F)CCC1	REAL250005014163	0	26	-2.0	-110.89	257.04	1.33	-109.56
O=C([O-])C(C(=O)[N-]S(=O)(=O)CC(F)(F)F)C1CC1	REAL250005014164	0	26	-2.0	-110.69	262.06	1.77	-108.92
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250005014165	0	26	-2.0	-108.49	258.45	1.66	-106.83
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)CC(F)(F)F	REAL250005014166	0	26	-2.0	-112.71	261.22	1.41	-111.30
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL250005014167	0	33	-2.0	-116.94	310.23	4.16	-112.78
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL250005014168	0	33	-2.0	-101.16	310.21	4.16	-97.00
C=CCCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014169	0	32	-2.0	-125.04	289.85	3.06	-121.98
C=CCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005014170	0	35	-2.0	-118.84	303.85	3.02	-115.82
C=CCCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014171	0	32	-2.0	-111.13	294.78	2.67	-108.46
C=CCCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014172	0	30	-2.0	-115.42	286.91	1.81	-113.61
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL250005014173	0	32	-2.0	-99.45	306.25	2.24	-97.21
C=CCCCS(=O)(=O)[N-]C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL250005014174	0	32	-2.0	-100.58	306.08	2.37	-98.21
C=CCCCS(=O)(=O)[N-]C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL250005014175	0	36	-2.0	-112.12	315.67	3.60	-108.52
C=CCCCS(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-]	REAL250005014176	0	38	-2.0	-120.16	322.59	3.51	-116.65
C=CCCCS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005014177	0	35	-2.0	-101.99	316.27	3.45	-98.54
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005014178	0	33	-2.0	-119.65	295.57	2.98	-116.67
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005014179	0	34	-2.0	-122.36	305.12	3.49	-118.87
C=CCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C	REAL250005014180	0	38	-2.0	-119.51	319.19	3.34	-116.17
C=CCCCS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005014181	0	33	-2.0	-121.91	303.02	3.25	-118.66
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC1(C)C	REAL250005014182	0	36	-2.0	-117.86	312.20	3.77	-114.09
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCO1	REAL250005014183	0	34	-2.0	-125.56	307.51	1.95	-123.61
C=CCCCS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005014184	0	33	-2.0	-119.36	300.14	3.20	-116.16
C=CCCCS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005014185	0	33	-2.0	-120.47	299.85	3.05	-117.42
C=CCCCS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCCC1	REAL250005014186	0	36	-2.0	-122.17	311.31	3.73	-118.44
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=COC=C2)=C1	REAL250005014187	0	27	-2.0	-114.83	273.52	1.71	-113.12
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=C1	REAL250005014188	0	27	-2.0	-100.58	273.51	1.72	-98.86
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014189	0	26	-2.0	-123.33	253.02	0.84	-122.49
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014190	0	29	-2.0	-121.48	272.30	0.62	-120.86
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014191	0	26	-2.0	-110.27	258.07	0.23	-110.04
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014192	0	24	-2.0	-114.29	250.20	-0.50	-114.79
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)N=C1	REAL250005014193	0	26	-2.0	-99.66	269.55	-0.21	-99.87
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=COC=C2)C=N1	REAL250005014194	0	26	-2.0	-100.29	269.38	-0.07	-100.36
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=COC=C2)C1	REAL250005014195	0	30	-2.0	-112.39	279.71	1.18	-111.21
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014196	0	32	-2.0	-123.03	282.94	0.91	-122.12
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014197	0	29	-2.0	-101.97	279.57	1.01	-100.96
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCC1	REAL250005014198	0	27	-2.0	-120.99	259.54	0.68	-120.31
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CC=CC1	REAL250005014199	0	28	-2.0	-122.63	268.42	1.06	-121.57
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014200	0	32	-2.0	-116.88	278.34	1.12	-115.76
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=COC=C1)C1CC1	REAL250005014201	0	27	-2.0	-123.96	267.30	0.84	-123.12
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014202	0	30	-2.0	-119.98	275.49	1.39	-118.59
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCO1	REAL250005014203	0	28	-2.0	-126.70	270.80	-0.48	-127.18
CN1N=C(C(=O)[O-])C=C1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014204	0	27	-2.0	-107.33	274.46	-0.20	-107.53
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014205	0	27	-2.0	-119.21	260.26	0.86	-118.35
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=COC=C1	REAL250005014206	0	27	-2.0	-118.86	263.05	0.61	-118.25
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=COC=C2)CCCC1	REAL250005014207	0	30	-2.0	-122.76	276.26	1.14	-121.62
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=N1	REAL250005014208	0	30	-2.0	-133.64	283.94	0.72	-132.92
CC1=CC=NC(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=N1	REAL250005014209	0	30	-2.0	-120.52	288.87	0.15	-120.37
CC1=CC=NC(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])=N1	REAL250005014210	0	28	-2.0	-124.18	281.00	-0.58	-124.76
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)=N1	REAL250005014211	0	31	-2.0	-132.95	289.99	0.38	-132.57
CC1=CC=NC(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)=N1	REAL250005014212	0	31	-2.0	-132.87	292.52	0.83	-132.04
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)=N1	REAL250005014213	0	31	-2.0	-133.45	294.24	0.67	-132.78
CC1=CC=NC(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])=N1	REAL250005014214	0	31	-2.0	-129.88	293.78	0.54	-129.34
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014215	0	38	-2.0	-122.45	323.87	2.10	-120.35
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014216	0	38	-2.0	-109.15	328.80	1.71	-107.44
CC(C)(C)OCCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014217	0	36	-2.0	-113.15	320.93	0.86	-112.29
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014218	0	29	-2.0	-121.26	270.90	-0.01	-121.27
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005014219	0	32	-2.0	-119.51	290.19	-0.23	-119.74
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014220	0	29	-2.0	-108.58	275.95	-0.63	-109.21
CC1=NNC=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014221	0	27	-2.0	-112.41	268.08	-1.35	-113.76
CC1=NNC=C1S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005014222	0	32	-2.0	-100.47	297.45	0.16	-100.31
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005014223	0	30	-2.0	-118.55	276.75	-0.33	-118.88
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CC=CC1	REAL250005014224	0	31	-2.0	-121.27	287.66	0.11	-121.16
CC1=NNC=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005014225	0	30	-2.0	-118.91	280.45	-0.03	-118.94
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005014226	0	30	-2.0	-116.64	278.14	-0.00	-116.64
CC1=NNC=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005014227	0	30	-2.0	-117.42	280.91	-0.24	-117.66
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])N=N1	REAL250005014228	0	30	-2.0	-128.77	283.91	0.51	-128.26
CC1=CC=C(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])N=N1	REAL250005014229	0	30	-2.0	-115.92	288.84	-0.07	-115.99
CC1=CC=C(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])N=N1	REAL250005014230	0	28	-2.0	-119.49	280.97	-0.79	-120.28
CC1=CC=C(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)N=N1	REAL250005014231	0	31	-2.0	-129.60	288.88	0.27	-129.33
CC1=CC=C(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)N=N1	REAL250005014232	0	31	-2.0	-131.54	294.63	0.68	-130.86
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)N=N1	REAL250005014233	0	31	-2.0	-123.66	290.24	0.61	-123.05
CC1=CC=C(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])N=N1	REAL250005014234	0	31	-2.0	-125.81	293.05	0.36	-125.45
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005014235	0	36	-2.0	-127.36	311.83	2.08	-125.28
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005014236	0	36	-2.0	-113.50	316.89	1.66	-111.84
O=C([O-])COCC(=O)[N-]S(=O)(=O)CCC1CCCO1	REAL250005014237	0	34	-2.0	-117.64	309.02	0.80	-116.84
CC1=NC(CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])=NO1	REAL250005014238	0	30	-2.0	-129.82	285.53	-0.60	-130.42
CC1=NC(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])=NO1	REAL250005014239	0	30	-2.0	-116.42	290.45	-1.00	-117.42
CC1=NC(CS(=O)(=O)[N-]C(=O)COCC(=O)[O-])=NO1	REAL250005014240	0	28	-2.0	-120.19	282.58	-1.85	-122.04
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014241	0	37	-2.0	-126.67	299.53	3.61	-123.06
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C	REAL250005014242	0	40	-2.0	-119.45	311.06	3.62	-115.83
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014243	0	37	-2.0	-112.51	304.59	3.19	-109.32
CCC(C)(C)CS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014244	0	35	-2.0	-116.82	296.72	2.34	-114.48
CCC(C)(C)CS(=O)(=O)[N-]C(=O)CCCCC(=O)[O-]	REAL250005014245	0	40	-2.0	-103.25	326.08	3.97	-99.28
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005014246	0	38	-2.0	-122.40	305.39	3.51	-118.89
CCC(C)(C)CS(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005014247	0	38	-2.0	-124.52	312.83	3.77	-120.75
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005014248	0	38	-2.0	-122.11	309.96	3.73	-118.38
CCC(C)(C)CS(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005014249	0	38	-2.0	-121.80	309.57	3.57	-118.23
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005014250	0	30	-2.0	-122.13	284.98	1.12	-121.01
O=C([O-])CCCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005014251	0	30	-2.0	-109.67	289.91	0.73	-108.94
O=C([O-])COCC(=O)[N-]S(=O)(=O)CCN1C=NN=N1	REAL250005014252	0	28	-2.0	-113.58	282.03	-0.13	-113.71
COC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014253	0	38	-2.0	-127.23	320.25	1.07	-126.16
COC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014254	0	38	-2.0	-113.10	323.75	1.43	-111.67
COC(C)(C)CCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014255	0	36	-2.0	-117.16	315.88	0.57	-116.59
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014256	0	26	-2.0	-122.67	259.88	2.46	-120.21
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014257	0	29	-2.0	-120.75	279.17	2.40	-118.35
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014258	0	26	-2.0	-109.14	264.93	2.04	-107.10
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014259	0	24	-2.0	-113.40	257.06	1.19	-112.21
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2(Cl)CC2)C1	REAL250005014260	0	30	-2.0	-111.75	285.52	3.00	-108.75
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014261	0	32	-2.0	-122.14	294.00	2.72	-119.42
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014262	0	29	-2.0	-100.79	286.43	2.82	-97.97
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCC1	REAL250005014263	0	27	-2.0	-120.10	265.61	2.37	-117.73
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CC=CC1	REAL250005014264	0	28	-2.0	-122.84	275.29	2.86	-119.98
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014265	0	32	-2.0	-117.62	287.62	2.80	-114.82
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1(Cl)CC1)C1CC1	REAL250005014266	0	27	-2.0	-123.52	274.15	2.66	-120.86
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014267	0	30	-2.0	-119.72	285.51	3.06	-116.66
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCO1	REAL250005014268	0	28	-2.0	-127.36	277.14	1.37	-125.99
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014269	0	27	-2.0	-117.95	269.81	2.54	-115.41
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1(Cl)CC1	REAL250005014270	0	27	-2.0	-118.01	269.91	2.42	-115.59
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2(Cl)CC2)CCCC1	REAL250005014271	0	30	-2.0	-122.74	283.13	2.96	-119.78
CC(CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])C(C)(C)C	REAL250005014272	0	40	-2.0	-126.72	319.25	3.87	-122.85
CC(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])C(C)(C)C	REAL250005014273	0	40	-2.0	-112.39	324.18	3.49	-108.90
CC(CS(=O)(=O)[N-]C(=O)COCC(=O)[O-])C(C)(C)C	REAL250005014274	0	38	-2.0	-116.60	316.31	2.63	-113.97
O=C([O-])C1=CC=CC(C(=O)[N-]S(=O)(=O)C2=NNN=C2)=C1	REAL250005014275	0	26	-2.0	-110.14	266.96	-1.27	-111.41
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=C1	REAL250005014276	0	26	-2.0	-96.48	266.81	-1.24	-97.72
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014277	0	25	-2.0	-118.02	246.46	-2.14	-120.16
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014278	0	28	-2.0	-117.56	265.75	-2.36	-119.92
O=C([O-])CCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014279	0	25	-2.0	-105.93	251.52	-2.75	-108.68
O=C([O-])COCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014280	0	23	-2.0	-109.72	243.65	-3.48	-113.20
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)N=C1	REAL250005014281	0	25	-2.0	-95.62	262.85	-3.17	-98.79
O=C([O-])C1=CC=C(C(=O)[N-]S(=O)(=O)C2=NNN=C2)C=N1	REAL250005014282	0	25	-2.0	-96.60	262.68	-3.02	-99.62
O=C([O-])[C@@H]1CC[C@H](C(=O)[N-]S(=O)(=O)C2=NNN=C2)C1	REAL250005014283	0	29	-2.0	-108.95	272.37	-1.77	-110.72
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014284	0	31	-2.0	-120.04	280.58	-2.08	-122.12
O=C([O-])CCCCC(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014285	0	28	-2.0	-98.25	273.02	-1.97	-100.22
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCC1	REAL250005014286	0	26	-2.0	-114.30	252.19	-2.45	-116.75
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CC=CC1	REAL250005014287	0	27	-2.0	-119.52	261.85	-1.92	-121.44
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014288	0	31	-2.0	-116.01	275.92	-1.99	-118.00
O=C([O-])C(C(=O)[N-]S(=O)(=O)C1=NNN=C1)C1CC1	REAL250005014289	0	26	-2.0	-118.29	259.62	-2.12	-120.41
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014290	0	29	-2.0	-116.04	274.30	-1.71	-117.75
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCO1	REAL250005014291	0	27	-2.0	-119.28	264.10	-3.44	-122.72
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014292	0	26	-2.0	-112.92	253.56	-2.11	-115.03
O=C([O-])[C@@H]1CC[C@H]1C(=O)[N-]S(=O)(=O)C1=NNN=C1	REAL250005014293	0	26	-2.0	-114.73	256.50	-2.37	-117.10
O=C([O-])C1(C(=O)[N-]S(=O)(=O)C2=NNN=C2)CCCC1	REAL250005014294	0	29	-2.0	-116.81	269.56	-1.83	-118.64
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014295	0	40	-2.0	-125.83	324.87	3.95	-121.88
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014296	0	40	-2.0	-111.86	329.92	3.53	-108.33
CCC(C)(C)CCS(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014297	0	38	-2.0	-116.02	322.05	2.68	-113.34
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL250005014298	0	31	-2.0	-121.51	291.74	4.46	-117.05
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL250005014299	0	31	-2.0	-104.83	291.73	4.48	-100.35
C=CC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])CC1	REAL250005014300	0	30	-2.0	-130.25	271.24	3.40	-126.85
C=CC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)C)CC1	REAL250005014301	0	33	-2.0	-125.77	290.54	3.34	-122.43
C=CC1(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])CC1	REAL250005014302	0	30	-2.0	-115.69	276.32	2.97	-112.72
C=CC1(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])CC1	REAL250005014303	0	28	-2.0	-119.71	268.44	2.12	-117.59
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL250005014304	0	30	-2.0	-103.12	287.77	2.56	-100.56
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL250005014305	0	30	-2.0	-103.99	287.60	2.69	-101.30
C=CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL250005014306	0	34	-2.0	-118.47	296.89	3.93	-114.54
C=CC1(S(=O)(=O)[N-]C(=O)C(CC)(CC)C(=O)[O-])CC1	REAL250005014307	0	36	-2.0	-121.83	300.31	3.82	-118.01
C=CC1(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])CC1	REAL250005014308	0	33	-2.0	-105.83	297.79	3.76	-102.07
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)CC1	REAL250005014309	0	31	-2.0	-123.67	276.96	3.31	-120.36
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL250005014310	0	32	-2.0	-125.85	288.00	3.72	-122.13
C=CC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C(C)(C)C)CC1	REAL250005014311	0	36	-2.0	-123.75	300.71	3.65	-120.10
C=CC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)CC1	REAL250005014312	0	31	-2.0	-123.29	278.00	3.60	-119.69
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC2(C)C)CC1	REAL250005014313	0	34	-2.0	-121.25	293.73	4.07	-117.18
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCO2)CC1	REAL250005014314	0	32	-2.0	-131.04	288.20	2.27	-128.77
C=CC1(S(=O)(=O)[N-]C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL250005014315	0	31	-2.0	-113.17	289.37	2.45	-110.72
C=CC1(S(=O)(=O)[N-]C(=O)[C@]2(C(=O)[O-])C[C@H]2C)CC1	REAL250005014316	0	31	-2.0	-121.68	281.16	3.50	-118.18
C=CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])CC1	REAL250005014317	0	31	-2.0	-125.64	281.28	3.37	-122.27
C=CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL250005014318	0	34	-2.0	-126.63	294.48	3.90	-122.73
CC1(S(=O)(=O)[N-]C(=O)C2=CC=CC(C(=O)[O-])=C2)CCC1	REAL250005014319	0	33	-2.0	-122.15	298.17	4.11	-118.04
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=C2)CCC1	REAL250005014320	0	33	-2.0	-105.37	298.16	4.12	-101.25
CC(C)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250005014321	0	32	-2.0	-131.03	277.67	3.04	-127.99
CC(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250005014322	0	35	-2.0	-124.88	291.78	2.99	-121.89
CC1(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])CCC1	REAL250005014323	0	32	-2.0	-116.23	282.72	2.63	-113.60
CC1(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])CCC1	REAL250005014324	0	30	-2.0	-120.58	274.85	1.78	-118.80
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])C=N2)CCC1	REAL250005014325	0	32	-2.0	-103.68	294.20	2.19	-101.49
CC1(S(=O)(=O)[N-]C(=O)C2=CC=C(C(=O)[O-])N=C2)CCC1	REAL250005014326	0	32	-2.0	-104.49	294.03	2.34	-102.15
CC1(S(=O)(=O)[N-]C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CCC1	REAL250005014327	0	36	-2.0	-117.21	303.81	3.56	-113.65
CCC(CC)(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250005014328	0	38	-2.0	-127.08	307.61	3.32	-123.76
CC1(S(=O)(=O)[N-]C(=O)CCCCC(=O)[O-])CCC1	REAL250005014329	0	35	-2.0	-106.32	304.22	3.41	-102.91
CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCC2)CCC1	REAL250005014330	0	33	-2.0	-125.54	283.39	2.96	-122.58
CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CC=CC2)CCC1	REAL250005014331	0	34	-2.0	-128.23	293.02	3.46	-124.77
CC(C)(C)C(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250005014332	0	38	-2.0	-125.53	307.13	3.30	-122.23
CC1(S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C2CC2)CCC1	REAL250005014333	0	33	-2.0	-129.03	291.93	3.25	-125.78
CC1(C)CC1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250005014334	0	36	-2.0	-123.14	300.16	3.73	-119.41
CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCO2)CCC1	REAL250005014335	0	34	-2.0	-133.15	294.92	1.95	-131.20
C[C@@H]1C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)C1(C)CCC1	REAL250005014336	0	33	-2.0	-125.42	288.05	3.16	-122.26
CC1(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H]2C(=O)[O-])CCC1	REAL250005014337	0	33	-2.0	-125.61	287.85	3.01	-122.60
CC1(S(=O)(=O)[N-]C(=O)C2(C(=O)[O-])CCCC2)CCC1	REAL250005014338	0	36	-2.0	-127.96	299.26	3.69	-124.27
COCC1(S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])CCC1	REAL250005014339	0	36	-2.0	-135.32	307.51	2.81	-132.51
COCC1(S(=O)(=O)[N-]C(=O)CCCC(=O)[O-])CCC1	REAL250005014340	0	36	-2.0	-120.16	313.38	2.41	-117.75
COCC1(S(=O)(=O)[N-]C(=O)COCC(=O)[O-])CCC1	REAL250005014341	0	34	-2.0	-124.60	305.51	1.56	-123.04
CC1CCC(CS(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-])O1	REAL250005014342	0	36	-2.0	-132.42	311.20	2.16	-130.26
CC1CCC(CS(=O)(=O)[N-]C(=O)CCCC(=O)[O-])O1	REAL250005014343	0	36	-2.0	-118.03	316.12	1.76	-116.27
CC1CCC(CS(=O)(=O)[N-]C(=O)COCC(=O)[O-])O1	REAL250005014344	0	34	-2.0	-122.27	308.25	0.91	-121.36
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C)(C)C(=O)[O-]	REAL250005014345	0	31	-2.0	-134.14	282.79	1.78	-132.36
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)CCCC(=O)[O-]	REAL250005014346	0	31	-2.0	-120.30	287.84	1.17	-119.13
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)COCC(=O)[O-]	REAL250005014347	0	29	-2.0	-124.07	279.98	0.44	-123.63
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1	REAL250005014348	0	32	-2.0	-134.65	288.57	1.49	-133.16
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)C(C(=O)[O-])C1CC1	REAL250005014349	0	32	-2.0	-134.93	293.65	1.91	-133.02
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@]1(C(=O)[O-])C[C@H]1C	REAL250005014350	0	32	-2.0	-130.16	288.76	1.93	-128.23
CC1=CC=CN=C1S(=O)(=O)[N-]C(=O)[C@@H]1CC[C@H]1C(=O)[O-]	REAL250005014351	0	32	-2.0	-129.45	291.56	1.69	-127.76
C=CC(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014352	0	33	0.0	-16.63	302.42	4.29	-12.34
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OC1CC1	REAL250005014353	0	30	0.0	-17.09	278.94	3.81	-13.28
O=C(CCN1C(=O)C2=CC=CC=C2S1(=O)=O)OC1CC1	REAL250005014354	0	33	0.0	-13.47	300.00	4.30	-9.17
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCCF	REAL250005014355	0	29	0.0	-18.15	275.98	3.19	-14.96
C#CC(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014356	0	31	0.0	-17.43	295.39	4.24	-13.19
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OC1CCC1	REAL250005014357	0	33	0.0	-16.78	295.81	4.40	-12.38
CCCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014358	0	35	0.0	-16.28	312.39	4.62	-11.66
COCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014359	0	33	0.0	-18.09	303.02	2.25	-15.84
C=C(C)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014360	0	33	0.0	-16.38	301.34	4.33	-12.05
C#CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014361	0	28	0.0	-17.29	275.18	3.59	-13.70
C#CCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014362	0	31	0.0	-14.13	296.22	4.07	-10.06
CC(C)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014363	0	35	0.0	-16.30	310.99	4.50	-11.80
CCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014364	0	32	0.0	-16.46	290.89	3.84	-12.62
CCCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014365	0	35	0.0	-12.95	311.93	4.32	-8.63
C=CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014366	0	30	0.0	-16.51	282.29	3.63	-12.88
C=CCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014367	0	33	0.0	-13.06	303.34	4.12	-8.94
O=C(CN1C(=O)C2=CC=CC=C2S1(=O)=O)OCC1CC1	REAL250005014368	0	33	0.0	-16.40	301.06	4.62	-11.78
COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014369	0	26	0.0	-16.90	247.53	2.13	-14.77
COC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014370	0	29	0.0	-13.42	268.57	2.61	-10.81
COCCN1C(=O)C2=CC=C(C(=O)OC)C=C2S1(=O)=O	REAL250005014371	0	33	0.0	-13.52	299.76	1.84	-11.68
CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014372	0	29	0.0	-16.67	269.39	3.04	-13.63
CCOC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014373	0	32	0.0	-13.21	290.43	3.53	-9.68
C#CCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014374	0	31	0.0	-17.76	296.67	4.37	-13.39
C=CCCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014375	0	33	0.0	-16.48	303.70	4.40	-12.08
NC(=O)COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014376	0	30	0.0	-21.30	286.12	-0.07	-21.37
CC=CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014377	0	33	0.0	-16.38	304.00	4.49	-11.89
CCC(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014378	0	35	0.0	-16.62	310.40	4.53	-12.09
CC(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014379	0	32	0.0	-16.70	289.64	3.75	-12.95
CC(C)OC(=O)CCN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014380	0	35	0.0	-13.20	310.68	4.23	-8.97
CC#CCOC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014381	0	31	0.0	-17.63	297.00	4.54	-13.09
CC(C#N)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O	REAL250005014382	0	30	0.0	-17.06	288.96	3.45	-13.61